diff --git a/0/051.cif b/0/051.cif index 1cf56d658..1001f7e18 100644 --- a/0/051.cif +++ b/0/051.cif @@ -13,142 +13,206 @@ data_comp_051 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -051 N30 N NSP 0 21.039 35.108 48.683 -051 C30 C CSP 0 19.916 35.353 48.748 -051 C27 C CR6 0 18.507 35.624 48.883 -051 C26 C CR16 0 17.753 36.011 47.770 -051 C25 C CR6 0 16.407 36.263 47.934 -051 F25 F F 0 15.683 36.636 46.851 -051 C28 C CR16 0 17.889 35.502 50.123 -051 C29 C CR16 0 16.533 35.763 50.252 -051 C24 C CR6 0 15.763 36.149 49.154 -051 C23 C CH2 0 14.293 36.440 49.260 -051 O22 O O2 0 13.575 35.580 48.353 -051 C20 C CR6 0 13.388 34.249 48.615 -051 C21 C CR16 0 12.757 33.551 47.612 -051 C15 C CR66 0 12.497 32.161 47.747 -051 C14 C CR16 0 11.849 31.417 46.728 -051 C13 C CR16 0 11.604 30.079 46.870 -051 C19 C CR16 0 13.783 33.576 49.803 -051 C18 C CR16 0 13.543 32.244 49.951 -051 C16 C CR66 0 12.897 31.493 48.939 -051 C17 C CR16 0 12.632 30.106 49.064 -051 C12 C CR6 0 12.005 29.420 48.059 -051 S11 S S3 0 11.681 27.685 48.232 -051 O32 O O 0 12.192 27.038 47.063 -051 O33 O O 0 12.146 27.258 49.517 -051 N N NT1 0 10.087 27.480 48.205 -051 C1 C CH1 0 9.238 27.465 49.416 -051 C3 C CH2 0 9.119 28.856 50.032 -051 C6 C CH2 0 8.311 29.779 49.130 -051 C4 C CH1 0 6.915 29.225 48.871 -051 C8 C C 0 6.067 30.159 48.014 -051 O4 O OC -1 5.050 30.606 48.487 -051 O3 O O 0 6.448 30.414 46.897 -051 C5 C CH2 0 6.991 27.829 48.246 -051 C2 C CH1 0 7.843 26.874 49.088 -051 C7 C C 0 7.909 25.493 48.442 -051 O1 O OC -1 7.422 24.560 49.035 -051 O2 O O 0 8.445 25.394 47.365 -051 H26 H H 0 18.156 36.100 46.914 -051 H28 H H 0 18.388 35.243 50.877 -051 H29 H H 0 16.122 35.678 51.097 -051 H231 H H 0 14.125 37.373 49.022 -051 H232 H H 0 13.983 36.302 50.177 -051 H21 H H 0 12.494 33.997 46.824 -051 H14 H H 0 11.584 31.851 45.943 -051 H13 H H 0 11.173 29.601 46.186 -051 H19 H H 0 14.215 34.046 50.492 -051 H18 H H 0 13.812 31.813 50.743 -051 H17 H H 0 12.893 29.659 49.847 -051 H H H 0 9.723 27.795 47.479 -051 H1 H H 0 9.651 26.875 50.085 -051 H31C H H 0 8.681 28.783 50.907 -051 H32C H H 0 10.015 29.229 50.175 -051 H61C H H 0 8.779 29.889 48.277 -051 H62C H H 0 8.238 30.660 49.551 -051 H4 H H 0 6.470 29.143 49.746 -051 H51C H H 0 7.372 27.896 47.347 -051 H52C H H 0 6.086 27.463 48.162 -051 H2 H H 0 7.377 26.758 49.950 +051 N30 N30 N NSP 0 21.168 35.058 48.347 +051 C30 C30 C CSP 0 20.056 35.273 48.498 +051 C27 C27 C CR6 0 18.657 35.544 48.687 +051 C26 C26 C CR16 0 17.878 35.937 47.607 +051 C25 C25 C CR6 0 16.539 36.191 47.820 +051 F25 F25 F F 0 15.767 36.576 46.764 +051 C28 C28 C CR16 0 18.084 35.413 49.944 +051 C29 C29 C CR16 0 16.738 35.676 50.115 +051 C24 C24 C CR6 0 15.936 36.072 49.051 +051 C23 C23 C CH2 0 14.469 36.365 49.191 +051 O22 O22 O O 0 13.733 35.474 48.317 +051 C20 C20 C CR6 0 13.520 34.144 48.608 +051 C21 C21 C CR16 0 12.863 33.476 47.603 +051 C15 C15 C CR66 0 12.558 32.098 47.729 +051 C14 C14 C CR16 0 11.886 31.386 46.706 +051 C13 C13 C CR16 0 11.595 30.060 46.837 +051 C19 C19 C CR16 0 13.886 33.448 49.791 +051 C18 C18 C CR16 0 13.600 32.127 49.926 +051 C16 C16 C CR66 0 12.931 31.411 48.910 +051 C17 C17 C CR16 0 12.623 30.040 49.028 +051 C12 C12 C CR6 0 11.974 29.379 48.018 +051 S11 S11 S S3 0 11.587 27.658 48.178 +051 O32 O32 O O 0 11.991 27.014 46.961 +051 O33 O33 O O 0 12.111 27.171 49.423 +051 N N N N31 0 9.960 27.567 48.223 +051 C1 C1 C CH1 0 9.119 27.543 49.451 +051 C3 C3 C CH2 0 9.069 28.922 50.120 +051 C6 C6 C CH2 0 8.207 29.922 49.337 +051 C4 C4 C CH1 0 6.786 29.409 49.051 +051 C8 C8 C C 0 5.981 30.392 48.203 +051 O4 O4 O OC -1 4.928 30.858 48.711 +051 O3 O3 O O 0 6.379 30.705 47.045 +051 C5 C5 C CH2 0 6.803 28.015 48.399 +051 C2 C2 C CH1 0 7.660 27.000 49.180 +051 C7 C7 C C 0 7.618 25.625 48.506 +051 O1 O1 O OC -1 7.020 24.697 49.110 +051 O2 O2 O O 0 8.176 25.471 47.383 +051 H26 H26 H H 0 18.253 36.033 46.737 +051 H28 H28 H H 0 18.608 35.146 50.682 +051 H29 H29 H H 0 16.353 35.585 50.972 +051 H231 H231 H H 0 14.291 37.293 48.934 +051 H232 H232 H H 0 14.179 36.245 50.120 +051 H21 H21 H H 0 12.618 33.936 46.819 +051 H14 H14 H H 0 11.636 31.836 45.922 +051 H13 H13 H H 0 11.146 29.599 46.143 +051 H19 H19 H H 0 14.334 33.895 50.486 +051 H18 H18 H H 0 13.853 31.680 50.715 +051 H17 H17 H H 0 12.869 29.581 49.809 +051 H H H H 0 9.620 27.274 47.463 +051 H1 H1 H H 0 9.544 26.921 50.093 +051 H31C H31C H H 0 9.984 29.275 50.198 +051 H32C H32C H H 0 8.709 28.826 51.031 +051 H61C H61C H H 0 8.652 30.131 48.481 +051 H62C H62C H H 0 8.146 30.762 49.851 +051 H4 H4 H H 0 6.325 29.328 49.920 +051 H51C H51C H H 0 7.148 28.090 47.489 +051 H52C H52C H H 0 5.888 27.679 48.340 +051 H2 H2 H H 0 7.226 26.886 50.069 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +051 N30 N(CC[6a]) +051 C30 C(C[6a]C[6a]2)(N) +051 C27 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|F<1>,1|H<1>} +051 C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<3>,1|C<4>,1|H<1>} +051 C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|C<2>,1|C<3>,1|H<1>} +051 F25 F(C[6a]C[6a]2) +051 C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +051 C29 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|F<1>} +051 C24 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CHHO){1|C<3>,2|H<1>} +051 C23 C(C[6a]C[6a]2)(OC[6a])(H)2 +051 O22 O(C[6a]C[6a]2)(CC[6a]HH) +051 C20 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(OC){1|H<1>,2|C<3>} +051 C21 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(H){2|H<1>,3|C<3>} +051 C15 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{1|O<2>,2|C<3>,3|H<1>} +051 C14 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|S<4>,3|C<3>} +051 C13 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +051 C19 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +051 C18 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +051 C16 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{1|S<4>,2|C<3>,3|H<1>} +051 C17 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>} +051 C12 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SNOO){1|H<1>,2|C<3>} +051 S11 S(C[6a]C[6a]2)(NC[6]H)(O)2 +051 O32 O(SC[6a]NO) +051 O33 O(SC[6a]NO) +051 N N(C[6]C[6]2H)(SC[6a]OO)(H) +051 C1 C[6](C[6]C[6]CH)(C[6]C[6]HH)(NHS)(H){1|C<4>,4|H<1>} +051 C3 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,2|C<3>,2|H<1>} +051 C6 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,1|N<3>,3|H<1>} +051 C4 C[6](C[6]C[6]HH)2(COO)(H){1|C<3>,1|C<4>,3|H<1>} +051 C8 C(C[6]C[6]2H)(O)2 +051 O4 O(CC[6]O) +051 O3 O(CC[6]O) +051 C5 C[6](C[6]C[6]CH)2(H)2{1|C<4>,1|N<3>,3|H<1>} +051 C2 C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H){1|C<3>,1|C<4>,3|H<1>} +051 C7 C(C[6]C[6]2H)(O)2 +051 O1 O(CC[6]O) +051 O2 O(CC[6]O) +051 H26 H(C[6a]C[6a]2) +051 H28 H(C[6a]C[6a]2) +051 H29 H(C[6a]C[6a]2) +051 H231 H(CC[6a]HO) +051 H232 H(CC[6a]HO) +051 H21 H(C[6a]C[6a,6a]C[6a]) +051 H14 H(C[6a]C[6a,6a]C[6a]) +051 H13 H(C[6a]C[6a]2) +051 H19 H(C[6a]C[6a]2) +051 H18 H(C[6a]C[6a,6a]C[6a]) +051 H17 H(C[6a]C[6a,6a]C[6a]) +051 H H(NC[6]S) +051 H1 H(C[6]C[6]2N) +051 H31C H(C[6]C[6]2H) +051 H32C H(C[6]C[6]2H) +051 H61C H(C[6]C[6]2H) +051 H62C H(C[6]C[6]2H) +051 H4 H(C[6]C[6]2C) +051 H51C H(C[6]C[6]2H) +051 H52C H(C[6]C[6]2H) +051 H2 H(C[6]C[6]2C) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -051 N30 C30 TRIPLE n 1.149 0.0200 1.149 0.0200 -051 C30 C27 SINGLE n 1.441 0.0104 1.441 0.0104 -051 C27 C26 DOUBLE y 1.389 0.0159 1.389 0.0159 -051 C27 C28 SINGLE y 1.387 0.0100 1.387 0.0100 -051 C26 C25 SINGLE y 1.375 0.0112 1.375 0.0112 -051 C25 F25 SINGLE n 1.354 0.0100 1.354 0.0100 -051 C25 C24 DOUBLE y 1.373 0.0167 1.373 0.0167 -051 C28 C29 DOUBLE y 1.383 0.0100 1.383 0.0100 -051 C29 C24 SINGLE y 1.392 0.0100 1.392 0.0100 -051 C24 C23 SINGLE n 1.500 0.0100 1.500 0.0100 -051 C23 O22 SINGLE n 1.432 0.0146 1.432 0.0146 -051 O22 C20 SINGLE n 1.361 0.0100 1.361 0.0100 -051 C20 C21 DOUBLE y 1.370 0.0100 1.370 0.0100 -051 C20 C19 SINGLE y 1.410 0.0112 1.410 0.0112 -051 C21 C15 SINGLE y 1.417 0.0100 1.417 0.0100 -051 C15 C14 DOUBLE y 1.415 0.0105 1.415 0.0105 -051 C15 C16 SINGLE y 1.418 0.0105 1.418 0.0105 -051 C14 C13 SINGLE y 1.363 0.0100 1.363 0.0100 -051 C13 C12 DOUBLE y 1.413 0.0100 1.413 0.0100 -051 C19 C18 DOUBLE y 1.359 0.0100 1.359 0.0100 -051 C18 C16 SINGLE y 1.415 0.0105 1.415 0.0105 -051 C16 C17 DOUBLE y 1.415 0.0105 1.415 0.0105 -051 C17 C12 SINGLE y 1.365 0.0100 1.365 0.0100 -051 C12 S11 SINGLE n 1.772 0.0100 1.772 0.0100 -051 S11 O32 DOUBLE n 1.431 0.0100 1.431 0.0100 -051 S11 O33 DOUBLE n 1.431 0.0100 1.431 0.0100 -051 S11 N SINGLE n 1.603 0.0139 1.603 0.0139 -051 N C1 SINGLE n 1.475 0.0100 1.475 0.0100 -051 C1 C3 SINGLE n 1.523 0.0115 1.523 0.0115 -051 C1 C2 SINGLE n 1.541 0.0169 1.541 0.0169 -051 C3 C6 SINGLE n 1.522 0.0100 1.522 0.0100 -051 C6 C4 SINGLE n 1.520 0.0200 1.520 0.0200 -051 C4 C8 SINGLE n 1.525 0.0129 1.525 0.0129 -051 C4 C5 SINGLE n 1.530 0.0100 1.530 0.0100 -051 C8 O4 SINGLE n 1.207 0.0200 1.207 0.0200 -051 C8 O3 DOUBLE n 1.207 0.0200 1.207 0.0200 -051 C5 C2 SINGLE n 1.530 0.0100 1.530 0.0100 -051 C2 C7 SINGLE n 1.525 0.0129 1.525 0.0129 -051 C7 O1 SINGLE n 1.207 0.0200 1.207 0.0200 -051 C7 O2 DOUBLE n 1.207 0.0200 1.207 0.0200 -051 C26 H26 SINGLE n 1.082 0.0130 0.950 0.0152 -051 C28 H28 SINGLE n 1.082 0.0130 0.941 0.0168 -051 C29 H29 SINGLE n 1.082 0.0130 0.943 0.0173 -051 C23 H231 SINGLE n 1.089 0.0100 0.978 0.0133 -051 C23 H232 SINGLE n 1.089 0.0100 0.978 0.0133 -051 C21 H21 SINGLE n 1.082 0.0130 0.942 0.0157 -051 C14 H14 SINGLE n 1.082 0.0130 0.935 0.0116 -051 C13 H13 SINGLE n 1.082 0.0130 0.939 0.0104 -051 C19 H19 SINGLE n 1.082 0.0130 0.941 0.0131 -051 C18 H18 SINGLE n 1.082 0.0130 0.941 0.0145 -051 C17 H17 SINGLE n 1.082 0.0130 0.939 0.0112 -051 N H SINGLE n 1.036 0.0160 0.871 0.0200 -051 C1 H1 SINGLE n 1.089 0.0100 0.984 0.0150 -051 C3 H31C SINGLE n 1.089 0.0100 0.981 0.0129 -051 C3 H32C SINGLE n 1.089 0.0100 0.981 0.0129 -051 C6 H61C SINGLE n 1.089 0.0100 0.979 0.0126 -051 C6 H62C SINGLE n 1.089 0.0100 0.979 0.0126 -051 C4 H4 SINGLE n 1.089 0.0100 0.984 0.0157 -051 C5 H51C SINGLE n 1.089 0.0100 0.979 0.0131 -051 C5 H52C SINGLE n 1.089 0.0100 0.979 0.0131 -051 C2 H2 SINGLE n 1.089 0.0100 0.986 0.0149 +051 N30 C30 TRIPLE n 1.143 0.0104 1.143 0.0104 +051 C30 C27 SINGLE n 1.437 0.0100 1.437 0.0100 +051 C27 C26 DOUBLE y 1.390 0.0100 1.390 0.0100 +051 C27 C28 SINGLE y 1.389 0.0109 1.389 0.0109 +051 C26 C25 SINGLE y 1.381 0.0125 1.381 0.0125 +051 C25 F25 SINGLE n 1.363 0.0100 1.363 0.0100 +051 C25 C24 DOUBLE y 1.373 0.0167 1.373 0.0167 +051 C28 C29 DOUBLE y 1.382 0.0101 1.382 0.0101 +051 C29 C24 SINGLE y 1.387 0.0126 1.387 0.0126 +051 C24 C23 SINGLE n 1.500 0.0100 1.500 0.0100 +051 C23 O22 SINGLE n 1.434 0.0150 1.434 0.0150 +051 O22 C20 SINGLE n 1.368 0.0100 1.368 0.0100 +051 C20 C21 DOUBLE y 1.372 0.0100 1.372 0.0100 +051 C20 C19 SINGLE y 1.409 0.0121 1.409 0.0121 +051 C21 C15 SINGLE y 1.417 0.0100 1.417 0.0100 +051 C15 C14 DOUBLE y 1.415 0.0121 1.415 0.0121 +051 C15 C16 SINGLE y 1.418 0.0120 1.418 0.0120 +051 C14 C13 SINGLE y 1.363 0.0117 1.363 0.0117 +051 C13 C12 DOUBLE y 1.414 0.0100 1.414 0.0100 +051 C19 C18 DOUBLE y 1.359 0.0113 1.359 0.0113 +051 C18 C16 SINGLE y 1.415 0.0121 1.415 0.0121 +051 C16 C17 DOUBLE y 1.411 0.0100 1.411 0.0100 +051 C17 C12 SINGLE y 1.370 0.0100 1.370 0.0100 +051 C12 S11 SINGLE n 1.768 0.0100 1.768 0.0100 +051 S11 O32 DOUBLE n 1.435 0.0100 1.435 0.0100 +051 S11 O33 DOUBLE n 1.435 0.0100 1.435 0.0100 +051 S11 N SINGLE n 1.619 0.0172 1.619 0.0172 +051 N C1 SINGLE n 1.477 0.0114 1.477 0.0114 +051 C1 C3 SINGLE n 1.526 0.0100 1.526 0.0100 +051 C1 C2 SINGLE n 1.537 0.0200 1.537 0.0200 +051 C3 C6 SINGLE n 1.516 0.0160 1.516 0.0160 +051 C6 C4 SINGLE n 1.524 0.0131 1.524 0.0131 +051 C4 C8 SINGLE n 1.520 0.0152 1.520 0.0152 +051 C4 C5 SINGLE n 1.530 0.0100 1.530 0.0100 +051 C8 O4 SINGLE n 1.257 0.0200 1.257 0.0200 +051 C8 O3 DOUBLE n 1.257 0.0200 1.257 0.0200 +051 C5 C2 SINGLE n 1.531 0.0112 1.531 0.0112 +051 C2 C7 SINGLE n 1.522 0.0156 1.522 0.0156 +051 C7 O1 SINGLE n 1.257 0.0200 1.257 0.0200 +051 C7 O2 DOUBLE n 1.257 0.0200 1.257 0.0200 +051 C26 H26 SINGLE n 1.085 0.0150 0.952 0.0100 +051 C28 H28 SINGLE n 1.085 0.0150 0.943 0.0163 +051 C29 H29 SINGLE n 1.085 0.0150 0.944 0.0143 +051 C23 H231 SINGLE n 1.092 0.0100 0.980 0.0134 +051 C23 H232 SINGLE n 1.092 0.0100 0.980 0.0134 +051 C21 H21 SINGLE n 1.085 0.0150 0.941 0.0133 +051 C14 H14 SINGLE n 1.085 0.0150 0.938 0.0136 +051 C13 H13 SINGLE n 1.085 0.0150 0.947 0.0100 +051 C19 H19 SINGLE n 1.085 0.0150 0.941 0.0134 +051 C18 H18 SINGLE n 1.085 0.0150 0.941 0.0145 +051 C17 H17 SINGLE n 1.085 0.0150 0.939 0.0104 +051 N H SINGLE n 1.018 0.0520 0.880 0.0200 +051 C1 H1 SINGLE n 1.092 0.0100 0.990 0.0197 +051 C3 H31C SINGLE n 1.092 0.0100 0.984 0.0109 +051 C3 H32C SINGLE n 1.092 0.0100 0.984 0.0109 +051 C6 H61C SINGLE n 1.092 0.0100 0.987 0.0100 +051 C6 H62C SINGLE n 1.092 0.0100 0.987 0.0100 +051 C4 H4 SINGLE n 1.092 0.0100 0.986 0.0165 +051 C5 H51C SINGLE n 1.092 0.0100 0.976 0.0109 +051 C5 H52C SINGLE n 1.092 0.0100 0.976 0.0109 +051 C2 H2 SINGLE n 1.092 0.0100 0.994 0.0144 loop_ _chem_comp_angle.comp_id @@ -157,113 +221,113 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -051 N30 C30 C27 177.968 1.50 -051 C30 C27 C26 120.340 1.56 -051 C30 C27 C28 120.185 1.50 -051 C26 C27 C28 119.475 1.50 -051 C27 C26 C25 118.717 1.50 -051 C27 C26 H26 120.972 1.50 -051 C25 C26 H26 120.312 1.50 -051 C26 C25 F25 118.544 1.50 -051 C26 C25 C24 123.199 1.50 -051 F25 C25 C24 118.257 1.50 -051 C27 C28 C29 119.891 1.50 -051 C27 C28 H28 120.317 1.50 -051 C29 C28 H28 119.792 1.50 -051 C28 C29 C24 121.064 1.50 -051 C28 C29 H29 119.599 1.50 -051 C24 C29 H29 119.337 1.50 -051 C25 C24 C29 117.654 1.50 -051 C25 C24 C23 119.562 1.50 -051 C29 C24 C23 122.784 1.50 -051 C24 C23 O22 108.063 1.50 -051 C24 C23 H231 110.085 1.50 -051 C24 C23 H232 110.085 1.50 -051 O22 C23 H231 109.697 1.50 -051 O22 C23 H232 109.697 1.50 -051 H231 C23 H232 108.398 1.50 -051 C23 O22 C20 117.182 1.50 -051 O22 C20 C21 121.289 2.49 -051 O22 C20 C19 118.067 3.00 -051 C21 C20 C19 120.644 1.50 -051 C20 C21 C15 119.876 1.50 -051 C20 C21 H21 120.229 1.50 -051 C15 C21 H21 119.895 1.50 -051 C21 C15 C14 122.044 1.50 -051 C21 C15 C16 119.186 1.50 -051 C14 C15 C16 118.770 1.50 -051 C15 C14 C13 120.820 1.50 -051 C15 C14 H14 119.503 1.50 -051 C13 C14 H14 119.677 1.50 -051 C14 C13 C12 119.016 1.50 -051 C14 C13 H13 120.453 1.50 -051 C12 C13 H13 120.530 1.50 -051 C20 C19 C18 120.072 1.50 -051 C20 C19 H19 119.843 1.50 -051 C18 C19 H19 120.085 1.50 -051 C19 C18 C16 121.415 1.50 -051 C19 C18 H18 119.263 1.50 -051 C16 C18 H18 119.322 1.50 -051 C15 C16 C18 118.806 1.50 -051 C15 C16 C17 118.734 1.50 -051 C18 C16 C17 122.460 1.50 -051 C16 C17 C12 121.169 1.50 -051 C16 C17 H17 119.269 1.50 -051 C12 C17 H17 119.562 1.50 -051 C13 C12 C17 121.491 1.50 -051 C13 C12 S11 119.508 1.50 -051 C17 C12 S11 119.001 1.50 -051 C12 S11 O32 108.022 1.50 -051 C12 S11 O33 108.022 1.50 -051 C12 S11 N 108.305 1.50 -051 O32 S11 O33 119.528 1.50 -051 O32 S11 N 107.066 1.50 -051 O33 S11 N 107.066 1.50 -051 S11 N C1 122.327 1.56 -051 S11 N H 113.326 2.50 -051 C1 N H 116.424 2.68 -051 N C1 C3 110.281 1.98 -051 N C1 C2 109.664 1.50 -051 N C1 H1 108.471 1.50 -051 C3 C1 C2 111.314 2.26 -051 C3 C1 H1 107.655 1.50 -051 C2 C1 H1 107.251 1.58 -051 C1 C3 C6 110.796 1.50 -051 C1 C3 H31C 109.341 1.50 -051 C1 C3 H32C 109.341 1.50 -051 C6 C3 H31C 109.896 1.50 -051 C6 C3 H32C 109.896 1.50 -051 H31C C3 H32C 108.076 1.50 -051 C3 C6 C4 111.526 1.50 -051 C3 C6 H61C 109.215 1.50 -051 C3 C6 H62C 109.215 1.50 -051 C4 C6 H61C 109.258 1.50 -051 C4 C6 H62C 109.258 1.50 -051 H61C C6 H62C 107.919 1.50 -051 C6 C4 C8 112.481 1.58 -051 C6 C4 C5 110.554 1.50 -051 C6 C4 H4 107.209 2.21 -051 C8 C4 C5 110.899 2.50 -051 C8 C4 H4 107.416 1.50 -051 C5 C4 H4 108.074 1.50 -051 C4 C8 O4 118.298 1.50 -051 C4 C8 O3 118.298 1.50 -051 O4 C8 O3 123.403 1.50 -051 C4 C5 C2 111.340 1.50 -051 C4 C5 H51C 109.431 1.50 -051 C4 C5 H52C 109.431 1.50 -051 C2 C5 H51C 109.320 1.50 -051 C2 C5 H52C 109.320 1.50 -051 H51C C5 H52C 107.990 1.50 -051 C1 C2 C5 111.314 2.26 -051 C1 C2 C7 113.414 1.95 -051 C1 C2 H2 107.251 1.58 -051 C5 C2 C7 111.628 2.30 -051 C5 C2 H2 107.687 1.74 -051 C7 C2 H2 106.966 1.50 -051 C2 C7 O1 118.166 1.53 -051 C2 C7 O2 118.166 1.53 -051 O1 C7 O2 123.667 1.50 +051 N30 C30 C27 180.000 3.00 +051 C30 C27 C26 119.587 1.50 +051 C30 C27 C28 120.013 1.50 +051 C26 C27 C28 120.394 1.50 +051 C27 C26 C25 118.846 1.50 +051 C27 C26 H26 121.047 1.50 +051 C25 C26 H26 120.106 1.50 +051 C26 C25 F25 118.838 1.50 +051 C26 C25 C24 123.102 1.50 +051 F25 C25 C24 118.060 1.50 +051 C27 C28 C29 119.794 1.50 +051 C27 C28 H28 120.342 1.50 +051 C29 C28 H28 119.865 1.50 +051 C28 C29 C24 120.999 1.50 +051 C28 C29 H29 119.639 1.50 +051 C24 C29 H29 119.362 1.50 +051 C25 C24 C29 116.865 1.50 +051 C25 C24 C23 119.957 2.04 +051 C29 C24 C23 123.178 1.50 +051 C24 C23 O22 108.063 1.50 +051 C24 C23 H231 110.085 1.50 +051 C24 C23 H232 110.085 1.50 +051 O22 C23 H231 109.776 1.50 +051 O22 C23 H232 109.776 1.50 +051 H231 C23 H232 108.452 1.50 +051 C23 O22 C20 117.115 1.50 +051 O22 C20 C21 123.601 3.00 +051 O22 C20 C19 115.746 3.00 +051 C21 C20 C19 120.653 1.50 +051 C20 C21 C15 119.760 1.50 +051 C20 C21 H21 120.220 1.50 +051 C15 C21 H21 120.020 1.50 +051 C21 C15 C14 121.977 1.50 +051 C21 C15 C16 119.208 1.50 +051 C14 C15 C16 118.815 1.50 +051 C15 C14 C13 120.702 3.00 +051 C15 C14 H14 119.570 1.50 +051 C13 C14 H14 119.728 1.50 +051 C14 C13 C12 119.209 1.50 +051 C14 C13 H13 120.327 1.51 +051 C12 C13 H13 120.464 1.50 +051 C20 C19 C18 120.099 1.50 +051 C20 C19 H19 119.874 1.50 +051 C18 C19 H19 120.027 1.50 +051 C19 C18 C16 121.419 1.50 +051 C19 C18 H18 119.267 1.50 +051 C16 C18 H18 119.314 1.50 +051 C15 C16 C18 118.861 1.50 +051 C15 C16 C17 118.852 1.50 +051 C18 C16 C17 122.288 3.00 +051 C16 C17 C12 121.038 1.50 +051 C16 C17 H17 119.341 1.50 +051 C12 C17 H17 119.621 1.50 +051 C13 C12 C17 121.385 1.50 +051 C13 C12 S11 119.512 1.50 +051 C17 C12 S11 119.103 1.50 +051 C12 S11 O32 107.997 1.50 +051 C12 S11 O33 107.997 1.50 +051 C12 S11 N 107.781 2.57 +051 O32 S11 O33 119.421 1.50 +051 O32 S11 N 107.099 2.08 +051 O33 S11 N 107.099 2.08 +051 S11 N C1 121.391 2.72 +051 S11 N H 114.647 3.00 +051 C1 N H 116.255 3.00 +051 N C1 C3 110.755 3.00 +051 N C1 C2 109.564 1.97 +051 N C1 H1 107.953 1.50 +051 C3 C1 C2 110.668 3.00 +051 C3 C1 H1 107.760 1.78 +051 C2 C1 H1 107.455 1.50 +051 C1 C3 C6 110.633 1.80 +051 C1 C3 H31C 109.360 1.50 +051 C1 C3 H32C 109.360 1.50 +051 C6 C3 H31C 109.571 1.50 +051 C6 C3 H32C 109.571 1.50 +051 H31C C3 H32C 108.064 1.50 +051 C3 C6 C4 112.075 1.50 +051 C3 C6 H61C 109.339 1.50 +051 C3 C6 H62C 109.339 1.50 +051 C4 C6 H61C 109.346 1.50 +051 C4 C6 H62C 109.346 1.50 +051 H61C C6 H62C 107.916 1.50 +051 C6 C4 C8 112.202 2.38 +051 C6 C4 C5 110.481 1.50 +051 C6 C4 H4 107.690 1.50 +051 C8 C4 C5 110.918 3.00 +051 C8 C4 H4 107.659 1.50 +051 C5 C4 H4 108.108 1.50 +051 C4 C8 O4 118.307 3.00 +051 C4 C8 O3 118.307 3.00 +051 O4 C8 O3 123.385 1.50 +051 C4 C5 C2 111.257 1.50 +051 C4 C5 H51C 109.469 1.50 +051 C4 C5 H52C 109.469 1.50 +051 C2 C5 H51C 109.329 1.50 +051 C2 C5 H52C 109.329 1.50 +051 H51C C5 H52C 107.853 1.50 +051 C1 C2 C5 110.668 3.00 +051 C1 C2 C7 112.570 3.00 +051 C1 C2 H2 107.976 1.50 +051 C5 C2 C7 111.388 3.00 +051 C5 C2 H2 107.830 1.66 +051 C7 C2 H2 107.589 1.50 +051 C2 C7 O1 118.176 2.33 +051 C2 C7 O2 118.176 2.33 +051 O1 C7 O2 123.647 1.50 loop_ _chem_comp_tor.comp_id @@ -275,38 +339,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -051 sp2_sp2_1 C21 C20 O22 C23 180.000 5.0 2 -051 const_23 O22 C20 C21 C15 180.000 10.0 2 -051 const_66 C18 C19 C20 O22 180.000 10.0 2 -051 const_27 C14 C15 C21 C20 180.000 10.0 2 -051 const_sp2_sp2_2 C13 C14 C15 C21 180.000 5.0 2 -051 const_29 C21 C15 C16 C18 0.000 10.0 2 -051 const_sp2_sp2_5 C12 C13 C14 C15 0.000 5.0 2 -051 const_11 S11 C12 C13 C14 180.000 10.0 2 -051 const_37 C16 C18 C19 C20 0.000 10.0 2 -051 const_33 C15 C16 C18 C19 0.000 10.0 2 -051 const_17 C15 C16 C17 C12 0.000 10.0 2 -051 const_15 S11 C12 C17 C16 180.000 10.0 2 -051 other_tor_1 N30 C30 C27 C26 90.000 10.0 1 -051 sp2_sp3_7 C13 C12 S11 O32 150.000 10.0 6 -051 sp3_sp3_53 C1 N S11 O32 180.000 10.0 3 -051 sp3_sp3_55 C3 C1 N S11 180.000 10.0 3 -051 sp3_sp3_4 N C1 C3 C6 -60.000 10.0 3 -051 sp3_sp3_65 N C1 C2 C7 180.000 10.0 3 -051 sp3_sp3_10 C1 C3 C6 C4 -60.000 10.0 3 -051 sp3_sp3_22 C8 C4 C6 C3 -60.000 10.0 3 -051 sp2_sp3_13 O4 C8 C4 C6 0.000 10.0 6 -051 sp3_sp3_31 C8 C4 C5 C2 180.000 10.0 3 -051 const_42 C25 C26 C27 C30 180.000 10.0 2 -051 const_63 C30 C27 C28 C29 180.000 10.0 2 -051 sp3_sp3_40 C7 C2 C5 C4 -60.000 10.0 3 -051 sp2_sp3_19 O1 C7 C2 C1 0.000 10.0 6 -051 const_47 F25 C25 C26 C27 180.000 10.0 2 -051 const_52 C23 C24 C25 F25 0.000 10.0 2 -051 const_57 C27 C28 C29 C24 0.000 10.0 2 -051 const_55 C23 C24 C29 C28 180.000 10.0 2 -051 sp2_sp3_2 C25 C24 C23 O22 -90.000 10.0 6 -051 sp3_sp3_46 C24 C23 O22 C20 180.000 10.0 3 +051 sp2_sp2_1 C21 C20 O22 C23 180.000 5.0 2 +051 const_0 O22 C20 C21 C15 180.000 0.0 1 +051 const_1 C18 C19 C20 O22 180.000 0.0 1 +051 const_2 C14 C15 C21 C20 180.000 0.0 1 +051 const_3 C13 C14 C15 C21 180.000 0.0 1 +051 const_4 C21 C15 C16 C18 0.000 0.0 1 +051 const_5 C12 C13 C14 C15 0.000 0.0 1 +051 const_6 S11 C12 C13 C14 180.000 0.0 1 +051 const_7 C16 C18 C19 C20 0.000 0.0 1 +051 const_8 C15 C16 C18 C19 0.000 0.0 1 +051 const_9 C15 C16 C17 C12 0.000 0.0 1 +051 const_10 S11 C12 C17 C16 180.000 0.0 1 +051 sp2_sp3_1 C13 C12 S11 O32 150.000 20.0 6 +051 sp3_sp3_1 C1 N S11 O32 180.000 10.0 3 +051 sp3_sp3_2 C3 C1 N S11 180.000 10.0 3 +051 sp3_sp3_3 N C1 C3 C6 -60.000 10.0 3 +051 sp3_sp3_4 N C1 C2 C7 180.000 10.0 3 +051 sp3_sp3_5 C1 C3 C6 C4 -60.000 10.0 3 +051 sp3_sp3_6 C8 C4 C6 C3 -60.000 10.0 3 +051 sp2_sp3_2 O4 C8 C4 C6 0.000 20.0 6 +051 sp3_sp3_7 C8 C4 C5 C2 180.000 10.0 3 +051 const_11 C25 C26 C27 C30 180.000 0.0 1 +051 const_12 C30 C27 C28 C29 180.000 0.0 1 +051 sp3_sp3_8 C7 C2 C5 C4 -60.000 10.0 3 +051 sp2_sp3_3 O1 C7 C2 C1 0.000 20.0 6 +051 const_13 F25 C25 C26 C27 180.000 0.0 1 +051 const_14 C23 C24 C25 F25 0.000 0.0 1 +051 const_15 C27 C28 C29 C24 0.000 0.0 1 +051 const_16 C23 C24 C29 C28 180.000 0.0 1 +051 sp2_sp3_4 C25 C24 C23 O22 -90.000 20.0 6 +051 sp2_sp3_5 C24 C23 O22 C20 180.000 20.0 3 loop_ _chem_comp_chir.comp_id @@ -316,19 +379,17 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -051 chir_1 S11 O32 O33 N both -051 chir_2 C1 N C2 C3 positive -051 chir_3 C4 C8 C5 C6 negative -051 chir_4 C2 C7 C1 C5 negative -051 chir_5 N S11 C1 H both +051 chir_1 C1 N C2 C3 positive +051 chir_2 C4 C8 C5 C6 negative +051 chir_3 C2 C7 C1 C5 negative +051 chir_4 S11 O32 O33 N both +051 chir_5 N S11 C1 H both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -051 plan-1 C12 0.020 -051 plan-1 C13 0.020 051 plan-1 C14 0.020 051 plan-1 C15 0.020 051 plan-1 C16 0.020 @@ -337,34 +398,72 @@ _chem_comp_plane_atom.dist_esd 051 plan-1 C19 0.020 051 plan-1 C20 0.020 051 plan-1 C21 0.020 -051 plan-1 H13 0.020 -051 plan-1 H14 0.020 -051 plan-1 H17 0.020 051 plan-1 H18 0.020 051 plan-1 H19 0.020 051 plan-1 H21 0.020 051 plan-1 O22 0.020 -051 plan-1 S11 0.020 -051 plan-2 C23 0.020 -051 plan-2 C24 0.020 -051 plan-2 C25 0.020 -051 plan-2 C26 0.020 -051 plan-2 C27 0.020 -051 plan-2 C28 0.020 -051 plan-2 C29 0.020 -051 plan-2 C30 0.020 -051 plan-2 F25 0.020 -051 plan-2 H26 0.020 -051 plan-2 H28 0.020 -051 plan-2 H29 0.020 -051 plan-3 C4 0.020 -051 plan-3 C8 0.020 -051 plan-3 O3 0.020 -051 plan-3 O4 0.020 -051 plan-4 C2 0.020 -051 plan-4 C7 0.020 -051 plan-4 O1 0.020 -051 plan-4 O2 0.020 +051 plan-2 C12 0.020 +051 plan-2 C13 0.020 +051 plan-2 C14 0.020 +051 plan-2 C15 0.020 +051 plan-2 C16 0.020 +051 plan-2 C17 0.020 +051 plan-2 C18 0.020 +051 plan-2 C21 0.020 +051 plan-2 H13 0.020 +051 plan-2 H14 0.020 +051 plan-2 H17 0.020 +051 plan-2 S11 0.020 +051 plan-3 C23 0.020 +051 plan-3 C24 0.020 +051 plan-3 C25 0.020 +051 plan-3 C26 0.020 +051 plan-3 C27 0.020 +051 plan-3 C28 0.020 +051 plan-3 C29 0.020 +051 plan-3 C30 0.020 +051 plan-3 F25 0.020 +051 plan-3 H26 0.020 +051 plan-3 H28 0.020 +051 plan-3 H29 0.020 +051 plan-4 C4 0.020 +051 plan-4 C8 0.020 +051 plan-4 O3 0.020 +051 plan-4 O4 0.020 +051 plan-5 C2 0.020 +051 plan-5 C7 0.020 +051 plan-5 O1 0.020 +051 plan-5 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +051 ring-1 C20 YES +051 ring-1 C21 YES +051 ring-1 C15 YES +051 ring-1 C19 YES +051 ring-1 C18 YES +051 ring-1 C16 YES +051 ring-2 C15 YES +051 ring-2 C14 YES +051 ring-2 C13 YES +051 ring-2 C16 YES +051 ring-2 C17 YES +051 ring-2 C12 YES +051 ring-3 C1 NO +051 ring-3 C3 NO +051 ring-3 C6 NO +051 ring-3 C4 NO +051 ring-3 C5 NO +051 ring-3 C2 NO +051 ring-4 C27 YES +051 ring-4 C26 YES +051 ring-4 C25 YES +051 ring-4 C28 YES +051 ring-4 C29 YES +051 ring-4 C24 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -372,20 +471,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -051 SMILES ACDLabs 10.04 O=S(=O)(NC1C(C(=O)O)CC(C(=O)O)CC1)c4cc3ccc(OCc2ccc(C#N)cc2F)cc3cc4 -051 SMILES_CANONICAL CACTVS 3.352 OC(=O)[C@@H]1CC[C@H](N[S](=O)(=O)c2ccc3cc(OCc4ccc(cc4F)C#N)ccc3c2)[C@@H](C1)C(O)=O -051 SMILES CACTVS 3.352 OC(=O)[CH]1CC[CH](N[S](=O)(=O)c2ccc3cc(OCc4ccc(cc4F)C#N)ccc3c2)[CH](C1)C(O)=O -051 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 c1cc(c(cc1C#N)F)COc2ccc3cc(ccc3c2)S(=O)(=O)N[C@H]4CC[C@H](C[C@H]4C(=O)O)C(=O)O -051 SMILES "OpenEye OEToolkits" 1.6.1 c1cc(c(cc1C#N)F)COc2ccc3cc(ccc3c2)S(=O)(=O)NC4CCC(CC4C(=O)O)C(=O)O -051 InChI InChI 1.03 InChI=1S/C26H23FN2O7S/c27-23-9-15(13-28)1-2-19(23)14-36-20-6-3-17-11-21(7-4-16(17)10-20)37(34,35)29-24-8-5-18(25(30)31)12-22(24)26(32)33/h1-4,6-7,9-11,18,22,24,29H,5,8,12,14H2,(H,30,31)(H,32,33)/t18-,22-,24+/m1/s1 -051 InChIKey InChI 1.03 NYXJFBFDAFPUOG-XANCMCCPSA-N +051 SMILES ACDLabs 10.04 "O=S(=O)(NC1C(C(=O)O)CC(C(=O)O)CC1)c4cc3ccc(OCc2ccc(C#N)cc2F)cc3cc4" +051 SMILES_CANONICAL CACTVS 3.352 "OC(=O)[C@@H]1CC[C@H](N[S](=O)(=O)c2ccc3cc(OCc4ccc(cc4F)C#N)ccc3c2)[C@@H](C1)C(O)=O" +051 SMILES CACTVS 3.352 "OC(=O)[CH]1CC[CH](N[S](=O)(=O)c2ccc3cc(OCc4ccc(cc4F)C#N)ccc3c2)[CH](C1)C(O)=O" +051 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cc(c(cc1C#N)F)COc2ccc3cc(ccc3c2)S(=O)(=O)N[C@H]4CC[C@H](C[C@H]4C(=O)O)C(=O)O" +051 SMILES "OpenEye OEToolkits" 1.6.1 "c1cc(c(cc1C#N)F)COc2ccc3cc(ccc3c2)S(=O)(=O)NC4CCC(CC4C(=O)O)C(=O)O" +051 InChI InChI 1.03 "InChI=1S/C26H23FN2O7S/c27-23-9-15(13-28)1-2-19(23)14-36-20-6-3-17-11-21(7-4-16(17)10-20)37(34,35)29-24-8-5-18(25(30)31)12-22(24)26(32)33/h1-4,6-7,9-11,18,22,24,29H,5,8,12,14H2,(H,30,31)(H,32,33)/t18-,22-,24+/m1/s1" +051 InChIKey InChI 1.03 NYXJFBFDAFPUOG-XANCMCCPSA-N loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -051 acedrg 243 "dictionary generator" -051 acedrg_database 11 "data source" -051 rdkit 2017.03.2 "Chemoinformatics tool" -051 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +051 acedrg 326 "dictionary generator" +051 acedrg_database 12 "data source" +051 rdkit 2023.03.3 "Chemoinformatics tool" +051 servalcat 0.4.120 'optimization tool' diff --git a/0/06U.cif b/0/06U.cif index dc3e8c8dd..c46b376e1 100644 --- a/0/06U.cif +++ b/0/06U.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,133 +7,191 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -06U 06U 6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine NON-POLYMER 51 28 . -# +06U 06U "6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine" NON-POLYMER 51 28 . + data_comp_06U -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -06U N1 N NRD6 0 16.336 -10.194 -2.609 -06U C2 C CR6 0 16.035 -10.829 -3.758 -06U N3 N NRD6 0 15.216 -10.340 -4.723 -06U C4 C CR6 0 14.650 -9.133 -4.543 -06U C5 C CR6 0 14.911 -8.412 -3.379 -06U C6 C CR6 0 15.786 -8.988 -2.398 -06U CAA C CR16 0 10.215 -6.002 -8.193 -06U NAH N NH2 0 16.584 -12.027 -3.961 -06U CAI C CH2 0 13.754 -8.665 -5.660 -06U NAJ N NH2 0 16.090 -8.360 -1.250 -06U CAK C CSP 0 14.317 -7.117 -3.162 -06U CAL C CSP 0 13.723 -6.091 -2.990 -06U CAM C CH1 0 12.939 -4.853 -2.838 -06U CAN C CH3 0 11.918 -5.048 -1.738 -06U CAO C CR6 0 12.306 -4.393 -4.147 -06U CAP C CR16 0 12.529 -3.106 -4.635 -06U CAQ C CR6 0 11.951 -2.683 -5.826 -06U CAR C CR16 0 11.131 -3.545 -6.546 -06U CAS C CR6 0 10.887 -4.844 -6.077 -06U CAT C CR16 0 11.481 -5.246 -4.876 -06U CAU C CR6 0 10.013 -5.768 -6.845 -06U CAV C CR16 0 8.960 -6.433 -6.243 -06U CAW C CR16 0 8.169 -7.286 -6.994 -06U NAX N NRD6 0 8.359 -7.517 -8.296 -06U CAY C CR16 0 9.377 -6.871 -8.871 -06U CAZ C CH3 0 12.284 -8.784 -5.334 -06U OBA O O2 0 12.186 -1.409 -6.290 -06U CBB C CH3 0 13.475 -1.126 -6.825 -06U HAA H H 0 10.923 -5.571 -8.653 -06U HNAH H H 0 16.967 -12.207 -4.730 -06U HNAA H H 0 16.561 -12.631 -3.326 -06U HAI H H 0 13.943 -9.194 -6.466 -06U HAIA H H 0 13.960 -7.728 -5.866 -06U HNAJ H H 0 16.926 -8.176 -1.061 -06U HNAB H H 0 15.450 -8.136 -0.693 -06U HAM H H 0 13.581 -4.151 -2.549 -06U HAN H H 0 11.460 -4.207 -1.567 -06U HANA H H 0 12.366 -5.343 -0.927 -06U HANB H H 0 11.269 -5.719 -2.012 -06U HAP H H 0 13.084 -2.515 -4.151 -06U HAR H H 0 10.738 -3.254 -7.356 -06U HAT H H 0 11.320 -6.119 -4.555 -06U HAV H H 0 8.778 -6.308 -5.321 -06U HAW H H 0 7.454 -7.732 -6.565 -06U HAY H H 0 9.532 -7.018 -9.792 -06U HAZ H H 0 11.766 -8.279 -5.983 -06U HAZA H H 0 12.117 -8.432 -4.444 -06U HAZB H H 0 12.019 -9.718 -5.367 -06U HBB H H 0 13.660 -1.732 -7.562 -06U HBBA H H 0 14.145 -1.243 -6.133 -06U HBBB H H 0 13.497 -0.210 -7.146 +06U N1 N1 N N20 0 3.524 -3.146 0.408 +06U C2 C2 C CR6 0 4.804 -2.756 0.530 +06U N3 N3 N N20 0 5.255 -1.483 0.492 +06U C4 C4 C CR6 0 4.348 -0.507 0.313 +06U C5 C5 C CR6 0 2.995 -0.816 0.177 +06U C6 C6 C CR6 0 2.602 -2.190 0.230 +06U CAA CAA C CR16 0 -3.066 -1.521 1.887 +06U NAH NAH N NH2 0 5.724 -3.731 0.709 +06U CAI CAI C CH2 0 4.892 0.894 0.277 +06U NAJ NAJ N NH2 0 1.328 -2.598 0.110 +06U CAK CAK C CSP 0 2.014 0.218 -0.013 +06U CAL CAL C CSP 0 1.193 1.069 -0.173 +06U CAM CAM C CH1 0 0.173 2.116 -0.368 +06U CAN CAN C CH3 0 0.183 3.075 0.828 +06U CAO CAO C CR6 0 -1.214 1.559 -0.682 +06U CAP CAP C CR16 0 -1.942 2.074 -1.749 +06U CAQ CAQ C CR6 0 -3.205 1.576 -2.037 +06U CAR CAR C CR16 0 -3.744 0.557 -1.259 +06U CAS CAS C CR6 0 -3.054 0.015 -0.160 +06U CAT CAT C CR16 0 -1.776 0.542 0.087 +06U CAU CAU C CR6 0 -3.640 -1.107 0.693 +06U CAV CAV C CR16 0 -4.771 -1.819 0.318 +06U CAW CAW C CR16 0 -5.264 -2.833 1.114 +06U NAX NAX N N20 0 -4.715 -3.213 2.261 +06U CAY CAY C CR16 0 -3.626 -2.545 2.624 +06U CAZ CAZ C CH3 0 4.879 1.584 1.625 +06U OBA OBA O O 0 -4.091 1.948 -3.058 +06U CBB CBB C CH3 0 -3.754 2.961 -4.012 +06U HAA HAA H H 0 -2.297 -1.094 2.222 +06U HNAH HNAH H H 0 6.574 -3.527 0.794 +06U HNAA HNAA H H 0 5.477 -4.573 0.741 +06U HAI HAI H H 0 4.393 1.425 -0.379 +06U HAIA HAIA H H 0 5.817 0.870 -0.049 +06U HNAJ HNAJ H H 0 1.139 -3.454 0.149 +06U HNAB HNAB H H 0 0.671 -2.035 -0.008 +06U HAM HAM H H 0 0.484 2.624 -1.160 +06U HAN HAN H H 0 -0.490 3.764 0.697 +06U HANA HANA H H 0 1.060 3.489 0.905 +06U HANB HANB H H 0 -0.014 2.580 1.642 +06U HAP HAP H H 0 -1.567 2.763 -2.275 +06U HAR HAR H H 0 -4.608 0.242 -1.474 +06U HAT HAT H H 0 -1.275 0.208 0.806 +06U HAV HAV H H 0 -5.221 -1.614 -0.482 +06U HAW HAW H H 0 -6.039 -3.288 0.825 +06U HAY HAY H H 0 -3.210 -2.789 3.435 +06U HAZ HAZ H H 0 5.233 2.482 1.533 +06U HAZA HAZA H H 0 5.427 1.084 2.250 +06U HAZB HAZB H H 0 3.969 1.628 1.958 +06U HBB HBB H H 0 -3.594 3.800 -3.552 +06U HBBA HBBA H H 0 -4.487 3.070 -4.639 +06U HBBB HBBB H H 0 -2.953 2.697 -4.495 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +06U N1 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +06U C2 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|C<4>,1|N<3>} +06U N3 N[6a](C[6a]C[6a]C)(C[6a]N[6a]N){1|C<2>,1|C<3>} +06U C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH){1|N<2>,2|N<3>} +06U C5 C[6a](C[6a]N[6a]C)(C[6a]N[6a]N)(CC){1|C<3>} +06U C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<4>,1|N<2>,1|N<3>} +06U CAA C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +06U NAH N(C[6a]N[6a]2)(H)2 +06U CAI C(C[6a]C[6a]N[6a])(CH3)(H)2 +06U NAJ N(C[6a]C[6a]N[6a])(H)2 +06U CAK C(C[6a]C[6a]2)(CC) +06U CAL C(CC[6a]CH)(CC[6a]) +06U CAM C(C[6a]C[6a]2)(CH3)(CC)(H) +06U CAN C(CC[6a]CH)(H)3 +06U CAO C[6a](C[6a]C[6a]H)2(CCCH){1|O<2>,2|C<3>} +06U CAP C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +06U CAQ C[6a](C[6a]C[6a]H)2(OC){1|C<4>,2|C<3>} +06U CAR C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(H){2|H<1>,3|C<3>} +06U CAS C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>} +06U CAT C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +06U CAU C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|N<2>,2|C<3>,4|H<1>} +06U CAV C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +06U CAW C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +06U NAX N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +06U CAY C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +06U CAZ C(CC[6a]HH)(H)3 +06U OBA O(C[6a]C[6a]2)(CH3) +06U CBB C(OC[6a])(H)3 +06U HAA H(C[6a]C[6a]2) +06U HNAH H(NC[6a]H) +06U HNAA H(NC[6a]H) +06U HAI H(CC[6a]CH) +06U HAIA H(CC[6a]CH) +06U HNAJ H(NC[6a]H) +06U HNAB H(NC[6a]H) +06U HAM H(CC[6a]CC) +06U HAN H(CCHH) +06U HANA H(CCHH) +06U HANB H(CCHH) +06U HAP H(C[6a]C[6a]2) +06U HAR H(C[6a]C[6a]2) +06U HAT H(C[6a]C[6a]2) +06U HAV H(C[6a]C[6a]2) +06U HAW H(C[6a]C[6a]N[6a]) +06U HAY H(C[6a]C[6a]N[6a]) +06U HAZ H(CCHH) +06U HAZA H(CCHH) +06U HAZB H(CCHH) +06U HBB H(CHHO) +06U HBBA H(CHHO) +06U HBBB H(CHHO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -06U N1 C2 DOUBLE y 1.342 0.0100 1.342 0.0100 -06U N1 C6 SINGLE y 1.339 0.0100 1.339 0.0100 -06U C2 N3 SINGLE y 1.350 0.0100 1.350 0.0100 -06U C2 NAH SINGLE n 1.334 0.0100 1.334 0.0100 -06U N3 C4 DOUBLE y 1.339 0.0100 1.339 0.0100 -06U C4 CAI SINGLE n 1.504 0.0100 1.504 0.0100 -06U C4 C5 SINGLE y 1.376 0.0200 1.376 0.0200 -06U C5 CAK SINGLE n 1.439 0.0120 1.439 0.0120 -06U C5 C6 DOUBLE y 1.433 0.0100 1.433 0.0100 -06U C6 NAJ SINGLE n 1.343 0.0100 1.343 0.0100 -06U CAA CAY DOUBLE y 1.381 0.0100 1.381 0.0100 -06U CAA CAU SINGLE y 1.379 0.0100 1.379 0.0100 -06U CAI CAZ SINGLE n 1.509 0.0200 1.509 0.0200 -06U CAK CAL TRIPLE n 1.195 0.0100 1.195 0.0100 -06U CAL CAM SINGLE n 1.472 0.0100 1.472 0.0100 -06U CAM CAO SINGLE n 1.523 0.0100 1.523 0.0100 -06U CAM CAN SINGLE n 1.514 0.0110 1.514 0.0110 -06U CAO CAP DOUBLE y 1.390 0.0100 1.390 0.0100 -06U CAO CAT SINGLE y 1.390 0.0100 1.390 0.0100 -06U CAP CAQ SINGLE y 1.386 0.0100 1.386 0.0100 -06U CAQ OBA SINGLE n 1.375 0.0133 1.375 0.0133 -06U CAQ CAR DOUBLE y 1.387 0.0100 1.387 0.0100 -06U CAR CAS SINGLE y 1.398 0.0100 1.398 0.0100 -06U CAS CAU SINGLE n 1.486 0.0100 1.486 0.0100 -06U CAS CAT DOUBLE y 1.395 0.0100 1.395 0.0100 -06U CAU CAV DOUBLE y 1.379 0.0100 1.379 0.0100 -06U CAV CAW SINGLE y 1.381 0.0100 1.381 0.0100 -06U CAW NAX DOUBLE y 1.332 0.0107 1.332 0.0107 -06U NAX CAY SINGLE y 1.332 0.0107 1.332 0.0107 -06U OBA CBB SINGLE n 1.424 0.0117 1.424 0.0117 -06U CAA HAA SINGLE n 1.082 0.0130 0.948 0.0200 -06U NAH HNAH SINGLE n 1.016 0.0100 0.877 0.0200 -06U NAH HNAA SINGLE n 1.016 0.0100 0.877 0.0200 -06U CAI HAI SINGLE n 1.089 0.0100 0.981 0.0150 -06U CAI HAIA SINGLE n 1.089 0.0100 0.981 0.0150 -06U NAJ HNAJ SINGLE n 1.016 0.0100 0.877 0.0200 -06U NAJ HNAB SINGLE n 1.016 0.0100 0.877 0.0200 -06U CAM HAM SINGLE n 1.089 0.0100 0.994 0.0200 -06U CAN HAN SINGLE n 1.089 0.0100 0.973 0.0148 -06U CAN HANA SINGLE n 1.089 0.0100 0.973 0.0148 -06U CAN HANB SINGLE n 1.089 0.0100 0.973 0.0148 -06U CAP HAP SINGLE n 1.082 0.0130 0.945 0.0164 -06U CAR HAR SINGLE n 1.082 0.0130 0.946 0.0100 -06U CAT HAT SINGLE n 1.082 0.0130 0.944 0.0200 -06U CAV HAV SINGLE n 1.082 0.0130 0.948 0.0200 -06U CAW HAW SINGLE n 1.082 0.0130 0.945 0.0200 -06U CAY HAY SINGLE n 1.082 0.0130 0.945 0.0200 -06U CAZ HAZ SINGLE n 1.089 0.0100 0.972 0.0140 -06U CAZ HAZA SINGLE n 1.089 0.0100 0.972 0.0140 -06U CAZ HAZB SINGLE n 1.089 0.0100 0.972 0.0140 -06U CBB HBB SINGLE n 1.089 0.0100 0.971 0.0157 -06U CBB HBBA SINGLE n 1.089 0.0100 0.971 0.0157 -06U CBB HBBB SINGLE n 1.089 0.0100 0.971 0.0157 +06U N1 C2 DOUBLE y 1.343 0.0100 1.343 0.0100 +06U N1 C6 SINGLE y 1.340 0.0100 1.340 0.0100 +06U C2 N3 SINGLE y 1.350 0.0100 1.350 0.0100 +06U C2 NAH SINGLE n 1.350 0.0100 1.350 0.0100 +06U N3 C4 DOUBLE y 1.344 0.0128 1.344 0.0128 +06U C4 CAI SINGLE n 1.501 0.0100 1.501 0.0100 +06U C4 C5 SINGLE y 1.392 0.0100 1.392 0.0100 +06U C5 CAK SINGLE n 1.437 0.0100 1.437 0.0100 +06U C5 C6 DOUBLE y 1.426 0.0115 1.426 0.0115 +06U C6 NAJ SINGLE n 1.340 0.0100 1.340 0.0100 +06U CAA CAY DOUBLE y 1.381 0.0109 1.381 0.0109 +06U CAA CAU SINGLE y 1.379 0.0100 1.379 0.0100 +06U CAI CAZ SINGLE n 1.512 0.0200 1.512 0.0200 +06U CAK CAL TRIPLE n 1.193 0.0100 1.193 0.0100 +06U CAL CAM SINGLE n 1.473 0.0100 1.473 0.0100 +06U CAM CAO SINGLE n 1.521 0.0100 1.521 0.0100 +06U CAM CAN SINGLE n 1.531 0.0110 1.531 0.0110 +06U CAO CAP DOUBLE y 1.392 0.0100 1.392 0.0100 +06U CAO CAT SINGLE y 1.391 0.0100 1.391 0.0100 +06U CAP CAQ SINGLE y 1.384 0.0108 1.384 0.0108 +06U CAQ OBA SINGLE n 1.377 0.0177 1.377 0.0177 +06U CAQ CAR DOUBLE y 1.389 0.0100 1.389 0.0100 +06U CAR CAS SINGLE y 1.398 0.0100 1.398 0.0100 +06U CAS CAU SINGLE n 1.486 0.0138 1.486 0.0138 +06U CAS CAT DOUBLE y 1.396 0.0100 1.396 0.0100 +06U CAU CAV DOUBLE y 1.379 0.0100 1.379 0.0100 +06U CAV CAW SINGLE y 1.381 0.0109 1.381 0.0109 +06U CAW NAX DOUBLE y 1.332 0.0124 1.332 0.0124 +06U NAX CAY SINGLE y 1.332 0.0124 1.332 0.0124 +06U OBA CBB SINGLE n 1.424 0.0142 1.424 0.0142 +06U CAA HAA SINGLE n 1.085 0.0150 0.946 0.0200 +06U NAH HNAH SINGLE n 1.013 0.0120 0.877 0.0200 +06U NAH HNAA SINGLE n 1.013 0.0120 0.877 0.0200 +06U CAI HAI SINGLE n 1.092 0.0100 0.981 0.0200 +06U CAI HAIA SINGLE n 1.092 0.0100 0.981 0.0200 +06U NAJ HNAJ SINGLE n 1.013 0.0120 0.875 0.0200 +06U NAJ HNAB SINGLE n 1.013 0.0120 0.875 0.0200 +06U CAM HAM SINGLE n 1.092 0.0100 0.990 0.0200 +06U CAN HAN SINGLE n 1.092 0.0100 0.973 0.0153 +06U CAN HANA SINGLE n 1.092 0.0100 0.973 0.0153 +06U CAN HANB SINGLE n 1.092 0.0100 0.973 0.0153 +06U CAP HAP SINGLE n 1.085 0.0150 0.945 0.0144 +06U CAR HAR SINGLE n 1.085 0.0150 0.946 0.0105 +06U CAT HAT SINGLE n 1.085 0.0150 0.943 0.0173 +06U CAV HAV SINGLE n 1.085 0.0150 0.946 0.0200 +06U CAW HAW SINGLE n 1.085 0.0150 0.944 0.0200 +06U CAY HAY SINGLE n 1.085 0.0150 0.944 0.0200 +06U CAZ HAZ SINGLE n 1.092 0.0100 0.970 0.0138 +06U CAZ HAZA SINGLE n 1.092 0.0100 0.970 0.0138 +06U CAZ HAZB SINGLE n 1.092 0.0100 0.970 0.0138 +06U CBB HBB SINGLE n 1.092 0.0100 0.971 0.0159 +06U CBB HBBA SINGLE n 1.092 0.0100 0.971 0.0159 +06U CBB HBBB SINGLE n 1.092 0.0100 0.971 0.0159 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -142,93 +199,94 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -06U C2 N1 C6 117.338 1.50 -06U N1 C2 N3 124.155 1.50 -06U N1 C2 NAH 117.794 1.50 -06U N3 C2 NAH 118.051 1.50 -06U C2 N3 C4 117.291 1.50 -06U N3 C4 CAI 115.998 1.50 -06U N3 C4 C5 120.348 1.50 -06U CAI C4 C5 123.654 3.00 -06U C4 C5 CAK 120.054 1.50 -06U C4 C5 C6 119.892 1.50 -06U CAK C5 C6 120.054 1.50 -06U N1 C6 C5 120.975 1.50 -06U N1 C6 NAJ 117.395 1.55 -06U C5 C6 NAJ 121.629 1.50 -06U CAY CAA CAU 119.674 1.50 -06U CAY CAA HAA 119.966 1.50 -06U CAU CAA HAA 120.360 1.50 -06U C2 NAH HNAH 119.826 1.50 -06U C2 NAH HNAA 119.826 1.50 -06U HNAH NAH HNAA 120.348 1.96 -06U C4 CAI CAZ 113.109 2.01 -06U C4 CAI HAI 108.900 1.50 -06U C4 CAI HAIA 108.900 1.50 -06U CAZ CAI HAI 108.961 1.50 -06U CAZ CAI HAIA 108.961 1.50 -06U HAI CAI HAIA 107.833 1.50 -06U C6 NAJ HNAJ 119.860 1.50 -06U C6 NAJ HNAB 119.860 1.50 -06U HNAJ NAJ HNAB 120.280 1.85 -06U C5 CAK CAL 176.822 1.59 -06U CAK CAL CAM 180.000 3.00 -06U CAL CAM CAO 112.145 2.00 -06U CAL CAM CAN 110.326 2.62 -06U CAL CAM HAM 106.629 1.50 -06U CAO CAM CAN 112.933 2.00 -06U CAO CAM HAM 107.683 1.50 -06U CAN CAM HAM 108.681 1.50 -06U CAM CAN HAN 109.528 1.50 -06U CAM CAN HANA 109.528 1.50 -06U CAM CAN HANB 109.528 1.50 -06U HAN CAN HANA 109.411 1.50 -06U HAN CAN HANB 109.411 1.50 -06U HANA CAN HANB 109.411 1.50 -06U CAM CAO CAP 120.589 1.50 -06U CAM CAO CAT 120.589 1.50 -06U CAP CAO CAT 118.823 1.50 -06U CAO CAP CAQ 121.011 1.50 -06U CAO CAP HAP 119.327 1.50 -06U CAQ CAP HAP 119.662 1.50 -06U CAP CAQ OBA 119.938 3.00 -06U CAP CAQ CAR 119.855 1.50 -06U OBA CAQ CAR 120.207 3.00 -06U CAQ CAR CAS 120.019 1.50 -06U CAQ CAR HAR 119.929 1.50 -06U CAS CAR HAR 120.048 1.50 -06U CAR CAS CAU 120.357 1.50 -06U CAR CAS CAT 118.600 1.50 -06U CAU CAS CAT 121.035 1.50 -06U CAO CAT CAS 121.696 1.50 -06U CAO CAT HAT 119.195 1.50 -06U CAS CAT HAT 119.109 1.50 -06U CAA CAU CAS 121.708 1.50 -06U CAA CAU CAV 116.585 1.50 -06U CAS CAU CAV 121.708 1.50 -06U CAU CAV CAW 119.674 1.50 -06U CAU CAV HAV 120.360 1.50 -06U CAW CAV HAV 119.966 1.50 -06U CAV CAW NAX 123.770 1.50 -06U CAV CAW HAW 118.343 1.50 -06U NAX CAW HAW 117.887 1.50 -06U CAW NAX CAY 116.528 1.50 -06U CAA CAY NAX 123.770 1.50 -06U CAA CAY HAY 118.343 1.50 -06U NAX CAY HAY 117.887 1.50 -06U CAI CAZ HAZ 109.510 1.50 -06U CAI CAZ HAZA 109.510 1.50 -06U CAI CAZ HAZB 109.510 1.50 -06U HAZ CAZ HAZA 109.417 1.50 -06U HAZ CAZ HAZB 109.417 1.50 -06U HAZA CAZ HAZB 109.417 1.50 -06U CAQ OBA CBB 117.529 1.50 -06U OBA CBB HBB 109.428 1.50 -06U OBA CBB HBBA 109.428 1.50 -06U OBA CBB HBBB 109.428 1.50 -06U HBB CBB HBBA 109.509 1.50 -06U HBB CBB HBBB 109.509 1.50 -06U HBBA CBB HBBB 109.509 1.50 +06U C2 N1 C6 116.740 1.50 +06U N1 C2 N3 125.941 1.50 +06U N1 C2 NAH 116.812 1.50 +06U N3 C2 NAH 117.248 1.50 +06U C2 N3 C4 116.811 1.50 +06U N3 C4 CAI 116.852 2.16 +06U N3 C4 C5 120.490 1.50 +06U CAI C4 C5 122.658 1.50 +06U C4 C5 CAK 120.153 2.34 +06U C4 C5 C6 119.549 2.35 +06U CAK C5 C6 120.298 1.50 +06U N1 C6 C5 120.470 1.50 +06U N1 C6 NAJ 117.095 1.50 +06U C5 C6 NAJ 122.435 1.50 +06U CAY CAA CAU 119.648 1.50 +06U CAY CAA HAA 120.042 1.50 +06U CAU CAA HAA 120.311 1.50 +06U C2 NAH HNAH 119.879 3.00 +06U C2 NAH HNAA 119.879 3.00 +06U HNAH NAH HNAA 120.242 3.00 +06U C4 CAI CAZ 112.756 3.00 +06U C4 CAI HAI 108.956 1.50 +06U C4 CAI HAIA 108.956 1.50 +06U CAZ CAI HAI 109.226 3.00 +06U CAZ CAI HAIA 109.226 3.00 +06U HAI CAI HAIA 106.738 3.00 +06U C6 NAJ HNAJ 119.897 3.00 +06U C6 NAJ HNAB 119.897 3.00 +06U HNAJ NAJ HNAB 120.206 3.00 +06U C5 CAK CAL 180.000 3.00 +06U CAK CAL CAM 180.000 3.00 +06U CAL CAM CAO 111.872 2.00 +06U CAL CAM CAN 110.534 3.00 +06U CAL CAM HAM 107.505 3.00 +06U CAO CAM CAN 112.514 3.00 +06U CAO CAM HAM 107.612 2.01 +06U CAN CAM HAM 108.549 2.04 +06U CAM CAN HAN 109.481 1.50 +06U CAM CAN HANA 109.481 1.50 +06U CAM CAN HANB 109.481 1.50 +06U HAN CAN HANA 109.394 1.50 +06U HAN CAN HANB 109.394 1.50 +06U HANA CAN HANB 109.394 1.50 +06U CAM CAO CAP 120.510 1.87 +06U CAM CAO CAT 120.510 1.87 +06U CAP CAO CAT 118.980 1.50 +06U CAO CAP CAQ 120.001 1.50 +06U CAO CAP HAP 119.927 1.50 +06U CAQ CAP HAP 120.072 1.50 +06U CAP CAQ OBA 120.083 3.00 +06U CAP CAQ CAR 120.175 1.50 +06U OBA CAQ CAR 119.741 3.00 +06U CAQ CAR CAS 120.238 1.50 +06U CAQ CAR HAR 119.863 1.50 +06U CAS CAR HAR 119.899 1.50 +06U CAR CAS CAU 120.132 3.00 +06U CAR CAS CAT 118.847 1.70 +06U CAU CAS CAT 121.021 1.50 +06U CAO CAT CAS 121.759 1.50 +06U CAO CAT HAT 119.151 1.50 +06U CAS CAT HAT 119.090 1.50 +06U CAA CAU CAS 121.674 1.50 +06U CAA CAU CAV 116.652 1.51 +06U CAS CAU CAV 121.674 1.50 +06U CAU CAV CAW 119.648 1.50 +06U CAU CAV HAV 120.311 1.50 +06U CAW CAV HAV 120.042 1.50 +06U CAV CAW NAX 123.691 1.50 +06U CAV CAW HAW 118.318 1.65 +06U NAX CAW HAW 117.991 1.50 +06U CAW NAX CAY 116.670 2.24 +06U CAA CAY NAX 123.691 1.50 +06U CAA CAY HAY 118.318 1.65 +06U NAX CAY HAY 117.991 1.50 +06U CAI CAZ HAZ 109.516 1.50 +06U CAI CAZ HAZA 109.516 1.50 +06U CAI CAZ HAZB 109.516 1.50 +06U HAZ CAZ HAZA 109.418 1.57 +06U HAZ CAZ HAZB 109.418 1.57 +06U HAZA CAZ HAZB 109.418 1.57 +06U CAQ OBA CBB 117.513 1.50 +06U OBA CBB HBB 109.437 1.50 +06U OBA CBB HBBA 109.437 1.50 +06U OBA CBB HBBB 109.437 1.50 +06U HBB CBB HBBA 109.501 1.55 +06U HBB CBB HBBB 109.501 1.55 +06U HBBA CBB HBBB 109.501 1.55 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -239,35 +297,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -06U const_sp2_sp2_2 NAH C2 N1 C6 180.000 5.0 2 -06U const_52 NAJ C6 N1 C2 180.000 10.0 2 -06U other_tor_3 C5 CAK CAL CAM 180.000 10.0 1 -06U sp3_sp3_10 CAL CAM CAN HAN 180.000 10.0 3 -06U sp2_sp3_7 CAP CAO CAM CAL 150.000 10.0 6 -06U const_33 CAM CAO CAP CAQ 180.000 10.0 2 -06U const_59 CAM CAO CAT CAS 180.000 10.0 2 -06U const_36 CAO CAP CAQ OBA 180.000 10.0 2 -06U const_41 OBA CAQ CAR CAS 180.000 10.0 2 -06U sp2_sp2_9 CAP CAQ OBA CBB 180.000 5.0 2 -06U const_44 CAQ CAR CAS CAU 180.000 10.0 2 -06U const_47 CAR CAS CAT CAO 0.000 10.0 2 -06U sp2_sp2_11 CAR CAS CAU CAA 180.000 5.0 2 -06U const_sp2_sp2_4 NAH C2 N3 C4 180.000 5.0 2 -06U sp2_sp2_1 N1 C2 NAH HNAH 180.000 5.0 2 -06U const_27 CAA CAU CAV CAW 0.000 10.0 2 -06U const_23 CAU CAV CAW NAX 0.000 10.0 2 -06U const_21 CAV CAW NAX CAY 0.000 10.0 2 -06U const_19 CAA CAY NAX CAW 0.000 10.0 2 -06U sp3_sp3_20 HBB CBB OBA CAQ -60.000 10.0 3 -06U const_sp2_sp2_6 CAI C4 N3 C2 180.000 5.0 2 -06U const_10 CAI C4 C5 CAK 0.000 10.0 2 -06U sp2_sp3_2 N3 C4 CAI CAZ -90.000 10.0 6 -06U other_tor_1 CAL CAK C5 C4 90.000 10.0 1 -06U const_14 CAK C5 C6 NAJ 0.000 10.0 2 -06U sp2_sp2_7 N1 C6 NAJ HNAJ 0.000 5.0 2 -06U const_54 CAY CAA CAU CAS 180.000 10.0 2 -06U const_15 CAU CAA CAY NAX 0.000 10.0 2 -06U sp3_sp3_1 C4 CAI CAZ HAZ 180.000 10.0 3 +06U const_0 NAH C2 N1 C6 180.000 0.0 1 +06U const_1 NAJ C6 N1 C2 180.000 0.0 1 +06U sp3_sp3_1 CAL CAM CAN HAN 180.000 10.0 3 +06U sp2_sp3_1 CAP CAO CAM CAL 150.000 20.0 6 +06U const_2 CAM CAO CAP CAQ 180.000 0.0 1 +06U const_3 CAM CAO CAT CAS 180.000 0.0 1 +06U const_4 CAO CAP CAQ OBA 180.000 0.0 1 +06U const_5 OBA CAQ CAR CAS 180.000 0.0 1 +06U sp2_sp2_1 CAP CAQ OBA CBB 180.000 5.0 2 +06U const_6 CAQ CAR CAS CAU 180.000 0.0 1 +06U const_7 CAR CAS CAT CAO 0.000 0.0 1 +06U sp2_sp2_2 CAR CAS CAU CAA 180.000 5.0 2 +06U const_8 NAH C2 N3 C4 180.000 0.0 1 +06U sp2_sp2_3 N1 C2 NAH HNAH 180.000 5.0 2 +06U const_9 CAA CAU CAV CAW 0.000 0.0 1 +06U const_10 CAU CAV CAW NAX 0.000 0.0 1 +06U const_11 CAV CAW NAX CAY 0.000 0.0 1 +06U const_12 CAA CAY NAX CAW 0.000 0.0 1 +06U sp2_sp3_2 HBB CBB OBA CAQ -60.000 20.0 3 +06U const_13 CAI C4 N3 C2 180.000 0.0 1 +06U const_14 CAI C4 C5 CAK 0.000 0.0 1 +06U sp2_sp3_3 N3 C4 CAI CAZ -90.000 20.0 6 +06U const_15 CAK C5 C6 NAJ 0.000 0.0 1 +06U sp2_sp2_4 N1 C6 NAJ HNAJ 0.000 5.0 2 +06U const_16 CAY CAA CAU CAS 180.000 0.0 1 +06U const_17 CAU CAA CAY NAX 0.000 0.0 1 +06U sp3_sp3_2 C4 CAI CAZ HAZ 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -276,72 +333,99 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -06U chir_1 CAM CAL CAO CAN negative +06U chir_1 CAM CAL CAO CAN negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -06U plan-1 C2 0.020 -06U plan-1 C4 0.020 -06U plan-1 C5 0.020 -06U plan-1 C6 0.020 -06U plan-1 CAI 0.020 -06U plan-1 CAK 0.020 -06U plan-1 N1 0.020 -06U plan-1 N3 0.020 -06U plan-1 NAH 0.020 -06U plan-1 NAJ 0.020 -06U plan-2 CAM 0.020 -06U plan-2 CAO 0.020 -06U plan-2 CAP 0.020 -06U plan-2 CAQ 0.020 -06U plan-2 CAR 0.020 -06U plan-2 CAS 0.020 -06U plan-2 CAT 0.020 -06U plan-2 CAU 0.020 -06U plan-2 HAP 0.020 -06U plan-2 HAR 0.020 -06U plan-2 HAT 0.020 -06U plan-2 OBA 0.020 -06U plan-3 CAA 0.020 -06U plan-3 CAS 0.020 -06U plan-3 CAU 0.020 -06U plan-3 CAV 0.020 -06U plan-3 CAW 0.020 -06U plan-3 CAY 0.020 -06U plan-3 HAA 0.020 -06U plan-3 HAV 0.020 -06U plan-3 HAW 0.020 -06U plan-3 HAY 0.020 -06U plan-3 NAX 0.020 -06U plan-4 C2 0.020 -06U plan-4 HNAA 0.020 -06U plan-4 HNAH 0.020 -06U plan-4 NAH 0.020 -06U plan-5 C6 0.020 -06U plan-5 HNAB 0.020 -06U plan-5 HNAJ 0.020 -06U plan-5 NAJ 0.020 +06U plan-1 C2 0.020 +06U plan-1 C4 0.020 +06U plan-1 C5 0.020 +06U plan-1 C6 0.020 +06U plan-1 CAI 0.020 +06U plan-1 CAK 0.020 +06U plan-1 N1 0.020 +06U plan-1 N3 0.020 +06U plan-1 NAH 0.020 +06U plan-1 NAJ 0.020 +06U plan-2 CAM 0.020 +06U plan-2 CAO 0.020 +06U plan-2 CAP 0.020 +06U plan-2 CAQ 0.020 +06U plan-2 CAR 0.020 +06U plan-2 CAS 0.020 +06U plan-2 CAT 0.020 +06U plan-2 CAU 0.020 +06U plan-2 HAP 0.020 +06U plan-2 HAR 0.020 +06U plan-2 HAT 0.020 +06U plan-2 OBA 0.020 +06U plan-3 CAA 0.020 +06U plan-3 CAS 0.020 +06U plan-3 CAU 0.020 +06U plan-3 CAV 0.020 +06U plan-3 CAW 0.020 +06U plan-3 CAY 0.020 +06U plan-3 HAA 0.020 +06U plan-3 HAV 0.020 +06U plan-3 HAW 0.020 +06U plan-3 HAY 0.020 +06U plan-3 NAX 0.020 +06U plan-4 C2 0.020 +06U plan-4 HNAA 0.020 +06U plan-4 HNAH 0.020 +06U plan-4 NAH 0.020 +06U plan-5 C6 0.020 +06U plan-5 HNAB 0.020 +06U plan-5 HNAJ 0.020 +06U plan-5 NAJ 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +06U ring-1 N1 YES +06U ring-1 C2 YES +06U ring-1 N3 YES +06U ring-1 C4 YES +06U ring-1 C5 YES +06U ring-1 C6 YES +06U ring-2 CAO YES +06U ring-2 CAP YES +06U ring-2 CAQ YES +06U ring-2 CAR YES +06U ring-2 CAS YES +06U ring-2 CAT YES +06U ring-3 CAA YES +06U ring-3 CAU YES +06U ring-3 CAV YES +06U ring-3 CAW YES +06U ring-3 NAX YES +06U ring-3 CAY YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -06U SMILES ACDLabs 12.01 n3c(c(C#CC(c2cc(c1ccncc1)cc(OC)c2)C)c(nc3N)N)CC -06U SMILES_CANONICAL CACTVS 3.370 CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(OC)cc(c2)c3ccncc3 -06U SMILES CACTVS 3.370 CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(OC)cc(c2)c3ccncc3 -06U SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(cc(c2)OC)c3ccncc3 -06U SMILES "OpenEye OEToolkits" 1.7.2 CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc(c2)OC)c3ccncc3 -06U InChI InChI 1.03 InChI=1S/C22H23N5O/c1-4-20-19(21(23)27-22(24)26-20)6-5-14(2)16-11-17(13-18(12-16)28-3)15-7-9-25-10-8-15/h7-14H,4H2,1-3H3,(H4,23,24,26,27)/t14-/m0/s1 -06U InChIKey InChI 1.03 KEPLBUUTAQCZOE-AWEZNQCLSA-N +06U SMILES ACDLabs 12.01 "n3c(c(C#CC(c2cc(c1ccncc1)cc(OC)c2)C)c(nc3N)N)CC" +06U SMILES_CANONICAL CACTVS 3.370 "CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(OC)cc(c2)c3ccncc3" +06U SMILES CACTVS 3.370 "CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(OC)cc(c2)c3ccncc3" +06U SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(cc(c2)OC)c3ccncc3" +06U SMILES "OpenEye OEToolkits" 1.7.2 "CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc(c2)OC)c3ccncc3" +06U InChI InChI 1.03 "InChI=1S/C22H23N5O/c1-4-20-19(21(23)27-22(24)26-20)6-5-14(2)16-11-17(13-18(12-16)28-3)15-7-9-25-10-8-15/h7-14H,4H2,1-3H3,(H4,23,24,26,27)/t14-/m0/s1" +06U InChIKey InChI 1.03 KEPLBUUTAQCZOE-AWEZNQCLSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -06U acedrg 243 "dictionary generator" -06U acedrg_database 11 "data source" -06U rdkit 2017.03.2 "Chemoinformatics tool" -06U refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +06U acedrg 326 "dictionary generator" +06U acedrg_database 12 "data source" +06U rdkit 2023.03.3 "Chemoinformatics tool" +06U servalcat 0.4.120 'optimization tool' diff --git a/0/06V.cif b/0/06V.cif index 74b452388..c016e3f7c 100644 --- a/0/06V.cif +++ b/0/06V.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,141 +7,203 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -06V 06V 6-ethyl-5-{(3R)-3-[3-methoxy-5-(morpholin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine NON-POLYMER 55 28 . -# +06V 06V "6-ethyl-5-{(3R)-3-[3-methoxy-5-(morpholin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine" NON-POLYMER 55 28 . + data_comp_06V -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -06V N1 N NRD6 0 16.750 -9.716 -2.844 -06V C2 C CR6 0 16.486 -10.406 -3.971 -06V N3 N NRD6 0 15.539 -10.067 -4.881 -06V C4 C CR6 0 14.799 -8.965 -4.669 -06V C5 C CR6 0 15.010 -8.196 -3.523 -06V C6 C CR6 0 16.029 -8.611 -2.598 -06V CAA C CH2 0 8.695 -7.194 -5.952 -06V NAH N NH2 0 17.210 -11.504 -4.207 -06V CAI C CH2 0 13.772 -8.670 -5.732 -06V NAJ N NH2 0 16.306 -7.935 -1.469 -06V CAK C CSP 0 14.225 -7.012 -3.276 -06V CAL C CSP 0 13.536 -6.045 -3.138 -06V CAM C CH1 0 12.639 -4.882 -3.033 -06V CAN C CH3 0 11.702 -5.063 -1.858 -06V CAO C CR6 0 11.893 -4.619 -4.336 -06V CAP C CR16 0 11.946 -3.367 -4.949 -06V CAQ C CR6 0 11.271 -3.120 -6.142 -06V CAR C CR16 0 10.517 -4.131 -6.727 -06V CAS C CR6 0 10.448 -5.398 -6.129 -06V CAT C CR16 0 11.141 -5.629 -4.929 -06V NAU N NR6 0 9.705 -6.421 -6.700 -06V CAV C CH2 0 9.873 -6.875 -8.092 -06V CAW C CH2 0 8.528 -6.966 -8.778 -06V OAX O O2 0 7.619 -7.792 -8.053 -06V CAY C CH2 0 7.407 -7.279 -6.740 -06V CAZ C CH3 0 12.388 -9.147 -5.364 -06V OBA O O2 0 11.262 -1.919 -6.811 -06V CBB C CH3 0 12.214 -0.907 -6.486 -06V HAA H H 0 9.035 -8.096 -5.780 -06V HAAA H H 0 8.521 -6.765 -5.088 -06V HNAH H H 0 17.116 -11.937 -4.966 -06V HNAA H H 0 17.780 -11.793 -3.604 -06V HAI H H 0 14.044 -9.106 -6.569 -06V HAIA H H 0 13.745 -7.704 -5.897 -06V HNAJ H H 0 17.136 -7.874 -1.189 -06V HNAB H H 0 15.658 -7.570 -1.005 -06V HAM H H 0 13.221 -4.097 -2.852 -06V HAN H H 0 11.147 -4.269 -1.759 -06V HANA H H 0 12.220 -5.198 -1.046 -06V HANB H H 0 11.133 -5.837 -2.012 -06V HAP H H 0 12.456 -2.683 -4.545 -06V HAR H H 0 10.055 -3.968 -7.535 -06V HAT H H 0 11.099 -6.472 -4.520 -06V HAV H H 0 10.305 -7.754 -8.100 -06V HAVA H H 0 10.448 -6.250 -8.581 -06V HAW H H 0 8.649 -7.336 -9.677 -06V HAWA H H 0 8.147 -6.067 -8.868 -06V HAY H H 0 7.004 -6.388 -6.801 -06V HAYA H H 0 6.779 -7.864 -6.266 -06V HAZ H H 0 11.756 -8.870 -6.050 -06V HAZA H H 0 12.128 -8.761 -4.511 -06V HAZB H H 0 12.386 -10.116 -5.295 -06V HBB H H 0 13.110 -1.280 -6.521 -06V HBBA H H 0 12.037 -0.572 -5.591 -06V HBBB H H 0 12.141 -0.179 -7.124 +06V N1 N1 N N20 0 4.388 1.801 0.586 +06V C2 C2 C CR6 0 5.552 1.131 0.552 +06V N3 N3 N N20 0 5.696 -0.208 0.442 +06V C4 C4 C CR6 0 4.578 -0.950 0.360 +06V C5 C5 C CR6 0 3.323 -0.341 0.384 +06V C6 C6 C CR6 0 3.259 1.082 0.504 +06V CAA CAA C CH2 0 -2.343 1.850 -2.243 +06V NAH NAH N NH2 0 6.681 1.869 0.636 +06V CAI CAI C CH2 0 4.784 -2.434 0.237 +06V NAJ NAJ N NH2 0 2.105 1.769 0.540 +06V CAK CAK C CSP 0 2.117 -1.119 0.297 +06V CAL CAL C CSP 0 1.105 -1.748 0.239 +06V CAM CAM C CH1 0 -0.151 -2.517 0.182 +06V CAN CAN C CH3 0 -0.207 -3.321 -1.122 +06V CAO CAO C CR6 0 -1.386 -1.652 0.430 +06V CAP CAP C CR16 0 -2.288 -2.007 1.427 +06V CAQ CAQ C CR6 0 -3.405 -1.234 1.663 +06V CAR CAR C CR16 0 -3.628 -0.095 0.892 +06V CAS CAS C CR6 0 -2.764 0.307 -0.146 +06V CAT CAT C CR16 0 -1.626 -0.508 -0.331 +06V NAU NAU N NH0 0 -3.012 1.537 -0.955 +06V CAV CAV C CH2 0 -3.941 2.630 -0.566 +06V CAW CAW C CH2 0 -3.210 3.955 -0.528 +06V OAX OAX O O2 0 -2.509 4.231 -1.745 +06V CAY CAY C CH2 0 -1.624 3.176 -2.135 +06V CAZ CAZ C CH3 0 4.835 -2.921 -1.195 +06V OBA OBA O O 0 -4.156 -1.764 2.689 +06V CBB CBB C CH3 0 -5.337 -1.115 3.173 +06V HAA HAA H H 0 -3.012 1.900 -2.959 +06V HAAA HAAA H H 0 -1.704 1.153 -2.484 +06V HNAH HNAH H H 0 7.468 1.478 0.618 +06V HNAA HNAA H H 0 6.637 2.743 0.709 +06V HAI HAI H H 0 4.082 -2.906 0.730 +06V HAIA HAIA H H 0 5.627 -2.677 0.677 +06V HNAJ HNAJ H H 0 2.120 2.642 0.614 +06V HNAB HNAB H H 0 1.329 1.371 0.491 +06V HAM HAM H H 0 -0.078 -3.166 0.927 +06V HAN HAN H H 0 -1.038 -3.826 -1.157 +06V HANA HANA H H 0 0.547 -3.935 -1.157 +06V HANB HANB H H 0 -0.165 -2.713 -1.881 +06V HAP HAP H H 0 -2.131 -2.778 1.951 +06V HAR HAR H H 0 -4.403 0.411 1.058 +06V HAT HAT H H 0 -0.997 -0.292 -1.005 +06V HAV HAV H H 0 -4.325 2.460 0.316 +06V HAVA HAVA H H 0 -4.680 2.682 -1.209 +06V HAW HAW H H 0 -2.577 3.954 0.221 +06V HAWA HAWA H H 0 -3.860 4.671 -0.370 +06V HAY HAY H H 0 -1.229 3.397 -3.003 +06V HAYA HAYA H H 0 -0.895 3.099 -1.482 +06V HAZ HAZ H H 0 4.956 -3.884 -1.206 +06V HAZA HAZA H H 0 5.577 -2.498 -1.655 +06V HAZB HAZB H H 0 4.006 -2.695 -1.645 +06V HBB HBB H H 0 -5.112 -0.223 3.484 +06V HBBA HBBA H H 0 -5.709 -1.629 3.907 +06V HBBB HBBB H H 0 -5.990 -1.054 2.457 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +06V N1 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +06V C2 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|C<4>,1|N<3>} +06V N3 N[6a](C[6a]C[6a]C)(C[6a]N[6a]N){1|C<2>,1|C<3>} +06V C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH){1|N<2>,2|N<3>} +06V C5 C[6a](C[6a]N[6a]C)(C[6a]N[6a]N)(CC){1|C<3>} +06V C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<4>,1|N<2>,1|N<3>} +06V CAA C[6](N[6]C[6a]C[6])(C[6]O[6]HH)(H)2{1|C<4>,2|C<3>,2|H<1>} +06V NAH N(C[6a]N[6a]2)(H)2 +06V CAI C(C[6a]C[6a]N[6a])(CH3)(H)2 +06V NAJ N(C[6a]C[6a]N[6a])(H)2 +06V CAK C(C[6a]C[6a]2)(CC) +06V CAL C(CC[6a]CH)(CC[6a]) +06V CAM C(C[6a]C[6a]2)(CH3)(CC)(H) +06V CAN C(CC[6a]CH)(H)3 +06V CAO C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,1|N<3>,1|O<2>} +06V CAP C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +06V CAQ C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|C<4>,1|N<3>} +06V CAR C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]O)(H){1|C<3>,2|C<4>,2|H<1>} +06V CAS C[6a](C[6a]C[6a]H)2(N[6]C[6]2){1|C<3>,1|O<2>,3|C<4>,4|H<1>} +06V CAT C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]C)(H){1|C<3>,2|C<4>,2|H<1>} +06V NAU N[6](C[6a]C[6a]2)(C[6]C[6]HH)2{1|O<2>,2|C<3>,6|H<1>} +06V CAV C[6](N[6]C[6a]C[6])(C[6]O[6]HH)(H)2{1|C<4>,2|C<3>,2|H<1>} +06V CAW C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +06V OAX O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +06V CAY C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +06V CAZ C(CC[6a]HH)(H)3 +06V OBA O(C[6a]C[6a]2)(CH3) +06V CBB C(OC[6a])(H)3 +06V HAA H(C[6]C[6]N[6]H) +06V HAAA H(C[6]C[6]N[6]H) +06V HNAH H(NC[6a]H) +06V HNAA H(NC[6a]H) +06V HAI H(CC[6a]CH) +06V HAIA H(CC[6a]CH) +06V HNAJ H(NC[6a]H) +06V HNAB H(NC[6a]H) +06V HAM H(CC[6a]CC) +06V HAN H(CCHH) +06V HANA H(CCHH) +06V HANB H(CCHH) +06V HAP H(C[6a]C[6a]2) +06V HAR H(C[6a]C[6a]2) +06V HAT H(C[6a]C[6a]2) +06V HAV H(C[6]C[6]N[6]H) +06V HAVA H(C[6]C[6]N[6]H) +06V HAW H(C[6]C[6]O[6]H) +06V HAWA H(C[6]C[6]O[6]H) +06V HAY H(C[6]C[6]O[6]H) +06V HAYA H(C[6]C[6]O[6]H) +06V HAZ H(CCHH) +06V HAZA H(CCHH) +06V HAZB H(CCHH) +06V HBB H(CHHO) +06V HBBA H(CHHO) +06V HBBB H(CHHO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -06V N1 C2 DOUBLE y 1.342 0.0100 1.342 0.0100 -06V N1 C6 SINGLE y 1.339 0.0100 1.339 0.0100 -06V C2 N3 SINGLE y 1.350 0.0100 1.350 0.0100 -06V C2 NAH SINGLE n 1.334 0.0100 1.334 0.0100 -06V N3 C4 DOUBLE y 1.339 0.0100 1.339 0.0100 -06V C4 CAI SINGLE n 1.504 0.0100 1.504 0.0100 -06V C4 C5 SINGLE y 1.376 0.0200 1.376 0.0200 -06V C5 CAK SINGLE n 1.439 0.0120 1.439 0.0120 -06V C5 C6 DOUBLE y 1.433 0.0100 1.433 0.0100 -06V C6 NAJ SINGLE n 1.343 0.0100 1.343 0.0100 -06V CAA NAU SINGLE n 1.471 0.0100 1.471 0.0100 -06V CAA CAY SINGLE n 1.511 0.0100 1.511 0.0100 -06V CAI CAZ SINGLE n 1.509 0.0200 1.509 0.0200 -06V CAK CAL TRIPLE n 1.195 0.0100 1.195 0.0100 -06V CAL CAM SINGLE n 1.472 0.0100 1.472 0.0100 -06V CAM CAO SINGLE n 1.523 0.0100 1.523 0.0100 -06V CAM CAN SINGLE n 1.514 0.0110 1.514 0.0110 -06V CAO CAP DOUBLE y 1.390 0.0100 1.390 0.0100 -06V CAO CAT SINGLE y 1.388 0.0100 1.388 0.0100 -06V CAP CAQ SINGLE y 1.386 0.0100 1.386 0.0100 -06V CAQ OBA SINGLE n 1.369 0.0100 1.369 0.0100 -06V CAQ CAR DOUBLE y 1.386 0.0102 1.386 0.0102 -06V CAR CAS SINGLE y 1.398 0.0122 1.398 0.0122 -06V CAS NAU SINGLE n 1.379 0.0200 1.379 0.0200 -06V CAS CAT DOUBLE y 1.402 0.0100 1.402 0.0100 -06V NAU CAV SINGLE n 1.471 0.0100 1.471 0.0100 -06V CAV CAW SINGLE n 1.511 0.0100 1.511 0.0100 -06V CAW OAX SINGLE n 1.423 0.0105 1.423 0.0105 -06V OAX CAY SINGLE n 1.423 0.0105 1.423 0.0105 -06V OBA CBB SINGLE n 1.424 0.0117 1.424 0.0117 -06V CAA HAA SINGLE n 1.089 0.0100 0.980 0.0155 -06V CAA HAAA SINGLE n 1.089 0.0100 0.980 0.0155 -06V NAH HNAH SINGLE n 1.016 0.0100 0.877 0.0200 -06V NAH HNAA SINGLE n 1.016 0.0100 0.877 0.0200 -06V CAI HAI SINGLE n 1.089 0.0100 0.981 0.0150 -06V CAI HAIA SINGLE n 1.089 0.0100 0.981 0.0150 -06V NAJ HNAJ SINGLE n 1.016 0.0100 0.877 0.0200 -06V NAJ HNAB SINGLE n 1.016 0.0100 0.877 0.0200 -06V CAM HAM SINGLE n 1.089 0.0100 0.994 0.0200 -06V CAN HAN SINGLE n 1.089 0.0100 0.973 0.0148 -06V CAN HANA SINGLE n 1.089 0.0100 0.973 0.0148 -06V CAN HANB SINGLE n 1.089 0.0100 0.973 0.0148 -06V CAP HAP SINGLE n 1.082 0.0130 0.945 0.0164 -06V CAR HAR SINGLE n 1.082 0.0130 0.945 0.0102 -06V CAT HAT SINGLE n 1.082 0.0130 0.938 0.0110 -06V CAV HAV SINGLE n 1.089 0.0100 0.980 0.0155 -06V CAV HAVA SINGLE n 1.089 0.0100 0.980 0.0155 -06V CAW HAW SINGLE n 1.089 0.0100 0.980 0.0155 -06V CAW HAWA SINGLE n 1.089 0.0100 0.980 0.0155 -06V CAY HAY SINGLE n 1.089 0.0100 0.980 0.0155 -06V CAY HAYA SINGLE n 1.089 0.0100 0.980 0.0155 -06V CAZ HAZ SINGLE n 1.089 0.0100 0.972 0.0140 -06V CAZ HAZA SINGLE n 1.089 0.0100 0.972 0.0140 -06V CAZ HAZB SINGLE n 1.089 0.0100 0.972 0.0140 -06V CBB HBB SINGLE n 1.089 0.0100 0.971 0.0157 -06V CBB HBBA SINGLE n 1.089 0.0100 0.971 0.0157 -06V CBB HBBB SINGLE n 1.089 0.0100 0.971 0.0157 +06V N1 C2 DOUBLE y 1.343 0.0100 1.343 0.0100 +06V N1 C6 SINGLE y 1.340 0.0100 1.340 0.0100 +06V C2 N3 SINGLE y 1.350 0.0100 1.350 0.0100 +06V C2 NAH SINGLE n 1.350 0.0100 1.350 0.0100 +06V N3 C4 DOUBLE y 1.344 0.0128 1.344 0.0128 +06V C4 CAI SINGLE n 1.501 0.0100 1.501 0.0100 +06V C4 C5 SINGLE y 1.392 0.0100 1.392 0.0100 +06V C5 CAK SINGLE n 1.437 0.0100 1.437 0.0100 +06V C5 C6 DOUBLE y 1.426 0.0115 1.426 0.0115 +06V C6 NAJ SINGLE n 1.340 0.0100 1.340 0.0100 +06V CAA NAU SINGLE n 1.460 0.0134 1.460 0.0134 +06V CAA CAY SINGLE n 1.508 0.0111 1.508 0.0111 +06V CAI CAZ SINGLE n 1.512 0.0200 1.512 0.0200 +06V CAK CAL TRIPLE n 1.193 0.0100 1.193 0.0100 +06V CAL CAM SINGLE n 1.473 0.0100 1.473 0.0100 +06V CAM CAO SINGLE n 1.521 0.0100 1.521 0.0100 +06V CAM CAN SINGLE n 1.531 0.0110 1.531 0.0110 +06V CAO CAP DOUBLE y 1.392 0.0100 1.392 0.0100 +06V CAO CAT SINGLE y 1.391 0.0100 1.391 0.0100 +06V CAP CAQ SINGLE y 1.384 0.0108 1.384 0.0108 +06V CAQ OBA SINGLE n 1.369 0.0100 1.369 0.0100 +06V CAQ CAR DOUBLE y 1.387 0.0113 1.387 0.0113 +06V CAR CAS SINGLE y 1.400 0.0100 1.400 0.0100 +06V CAS NAU SINGLE n 1.402 0.0200 1.402 0.0200 +06V CAS CAT DOUBLE y 1.401 0.0100 1.401 0.0100 +06V NAU CAV SINGLE n 1.460 0.0134 1.460 0.0134 +06V CAV CAW SINGLE n 1.508 0.0111 1.508 0.0111 +06V CAW OAX SINGLE n 1.423 0.0108 1.423 0.0108 +06V OAX CAY SINGLE n 1.423 0.0108 1.423 0.0108 +06V OBA CBB SINGLE n 1.424 0.0142 1.424 0.0142 +06V CAA HAA SINGLE n 1.092 0.0100 0.980 0.0133 +06V CAA HAAA SINGLE n 1.092 0.0100 0.980 0.0133 +06V NAH HNAH SINGLE n 1.013 0.0120 0.877 0.0200 +06V NAH HNAA SINGLE n 1.013 0.0120 0.877 0.0200 +06V CAI HAI SINGLE n 1.092 0.0100 0.981 0.0200 +06V CAI HAIA SINGLE n 1.092 0.0100 0.981 0.0200 +06V NAJ HNAJ SINGLE n 1.013 0.0120 0.875 0.0200 +06V NAJ HNAB SINGLE n 1.013 0.0120 0.875 0.0200 +06V CAM HAM SINGLE n 1.092 0.0100 0.990 0.0200 +06V CAN HAN SINGLE n 1.092 0.0100 0.973 0.0153 +06V CAN HANA SINGLE n 1.092 0.0100 0.973 0.0153 +06V CAN HANB SINGLE n 1.092 0.0100 0.973 0.0153 +06V CAP HAP SINGLE n 1.085 0.0150 0.945 0.0144 +06V CAR HAR SINGLE n 1.085 0.0150 0.948 0.0200 +06V CAT HAT SINGLE n 1.085 0.0150 0.948 0.0100 +06V CAV HAV SINGLE n 1.092 0.0100 0.980 0.0133 +06V CAV HAVA SINGLE n 1.092 0.0100 0.980 0.0133 +06V CAW HAW SINGLE n 1.092 0.0100 0.979 0.0170 +06V CAW HAWA SINGLE n 1.092 0.0100 0.979 0.0170 +06V CAY HAY SINGLE n 1.092 0.0100 0.979 0.0170 +06V CAY HAYA SINGLE n 1.092 0.0100 0.979 0.0170 +06V CAZ HAZ SINGLE n 1.092 0.0100 0.970 0.0138 +06V CAZ HAZA SINGLE n 1.092 0.0100 0.970 0.0138 +06V CAZ HAZB SINGLE n 1.092 0.0100 0.970 0.0138 +06V CBB HBB SINGLE n 1.092 0.0100 0.971 0.0159 +06V CBB HBBA SINGLE n 1.092 0.0100 0.971 0.0159 +06V CBB HBBB SINGLE n 1.092 0.0100 0.971 0.0159 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -150,105 +211,106 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -06V C2 N1 C6 117.338 1.50 -06V N1 C2 N3 124.155 1.50 -06V N1 C2 NAH 117.794 1.50 -06V N3 C2 NAH 118.051 1.50 -06V C2 N3 C4 117.291 1.50 -06V N3 C4 CAI 115.998 1.50 -06V N3 C4 C5 120.348 1.50 -06V CAI C4 C5 123.654 3.00 -06V C4 C5 CAK 120.054 1.50 -06V C4 C5 C6 119.892 1.50 -06V CAK C5 C6 120.054 1.50 -06V N1 C6 C5 120.975 1.50 -06V N1 C6 NAJ 117.395 1.55 -06V C5 C6 NAJ 121.629 1.50 -06V NAU CAA CAY 109.868 1.50 -06V NAU CAA HAA 109.710 1.50 -06V NAU CAA HAAA 109.710 1.50 -06V CAY CAA HAA 109.720 1.50 -06V CAY CAA HAAA 109.720 1.50 -06V HAA CAA HAAA 108.247 1.50 -06V C2 NAH HNAH 119.826 1.50 -06V C2 NAH HNAA 119.826 1.50 -06V HNAH NAH HNAA 120.348 1.96 -06V C4 CAI CAZ 113.109 2.01 -06V C4 CAI HAI 108.900 1.50 -06V C4 CAI HAIA 108.900 1.50 -06V CAZ CAI HAI 108.961 1.50 -06V CAZ CAI HAIA 108.961 1.50 -06V HAI CAI HAIA 107.833 1.50 -06V C6 NAJ HNAJ 119.860 1.50 -06V C6 NAJ HNAB 119.860 1.50 -06V HNAJ NAJ HNAB 120.280 1.85 -06V C5 CAK CAL 176.822 1.59 -06V CAK CAL CAM 180.000 3.00 -06V CAL CAM CAO 112.145 2.00 -06V CAL CAM CAN 110.326 2.62 -06V CAL CAM HAM 106.629 1.50 -06V CAO CAM CAN 112.933 2.00 -06V CAO CAM HAM 107.683 1.50 -06V CAN CAM HAM 108.681 1.50 -06V CAM CAN HAN 109.528 1.50 -06V CAM CAN HANA 109.528 1.50 -06V CAM CAN HANB 109.528 1.50 -06V HAN CAN HANA 109.411 1.50 -06V HAN CAN HANB 109.411 1.50 -06V HANA CAN HANB 109.411 1.50 -06V CAM CAO CAP 120.635 1.50 -06V CAM CAO CAT 120.631 1.50 -06V CAP CAO CAT 118.729 1.50 -06V CAO CAP CAQ 120.918 1.50 -06V CAO CAP HAP 119.374 1.50 -06V CAQ CAP HAP 119.708 1.50 -06V CAP CAQ OBA 119.306 3.00 -06V CAP CAQ CAR 120.276 1.50 -06V OBA CAQ CAR 120.418 3.00 -06V CAQ CAR CAS 120.211 1.50 -06V CAQ CAR HAR 119.998 1.50 -06V CAS CAR HAR 119.799 1.50 -06V CAR CAS NAU 120.277 1.79 -06V CAR CAS CAT 119.445 1.81 -06V NAU CAS CAT 120.277 1.79 -06V CAO CAT CAS 120.413 1.50 -06V CAO CAT HAT 119.438 1.50 -06V CAS CAT HAT 120.148 1.50 -06V CAA NAU CAS 123.474 1.63 -06V CAA NAU CAV 113.053 1.54 -06V CAS NAU CAV 123.474 1.63 -06V NAU CAV CAW 109.868 1.50 -06V NAU CAV HAV 109.710 1.50 -06V NAU CAV HAVA 109.710 1.50 -06V CAW CAV HAV 109.720 1.50 -06V CAW CAV HAVA 109.720 1.50 -06V HAV CAV HAVA 108.247 1.50 -06V CAV CAW OAX 111.654 1.50 -06V CAV CAW HAW 109.316 1.50 -06V CAV CAW HAWA 109.316 1.50 -06V OAX CAW HAW 109.195 1.50 -06V OAX CAW HAWA 109.195 1.50 -06V HAW CAW HAWA 108.175 1.50 -06V CAW OAX CAY 109.829 1.50 -06V CAA CAY OAX 111.654 1.50 -06V CAA CAY HAY 109.316 1.50 -06V CAA CAY HAYA 109.316 1.50 -06V OAX CAY HAY 109.195 1.50 -06V OAX CAY HAYA 109.195 1.50 -06V HAY CAY HAYA 108.175 1.50 -06V CAI CAZ HAZ 109.510 1.50 -06V CAI CAZ HAZA 109.510 1.50 -06V CAI CAZ HAZB 109.510 1.50 -06V HAZ CAZ HAZA 109.417 1.50 -06V HAZ CAZ HAZB 109.417 1.50 -06V HAZA CAZ HAZB 109.417 1.50 -06V CAQ OBA CBB 117.529 1.50 -06V OBA CBB HBB 109.428 1.50 -06V OBA CBB HBBA 109.428 1.50 -06V OBA CBB HBBB 109.428 1.50 -06V HBB CBB HBBA 109.509 1.50 -06V HBB CBB HBBB 109.509 1.50 -06V HBBA CBB HBBB 109.509 1.50 +06V C2 N1 C6 116.740 1.50 +06V N1 C2 N3 125.941 1.50 +06V N1 C2 NAH 116.812 1.50 +06V N3 C2 NAH 117.248 1.50 +06V C2 N3 C4 116.811 1.50 +06V N3 C4 CAI 116.852 2.16 +06V N3 C4 C5 120.490 1.50 +06V CAI C4 C5 122.658 1.50 +06V C4 C5 CAK 120.153 2.34 +06V C4 C5 C6 119.549 2.35 +06V CAK C5 C6 120.298 1.50 +06V N1 C6 C5 120.470 1.50 +06V N1 C6 NAJ 117.095 1.50 +06V C5 C6 NAJ 122.435 1.50 +06V NAU CAA CAY 109.605 1.50 +06V NAU CAA HAA 109.746 1.50 +06V NAU CAA HAAA 109.746 1.50 +06V CAY CAA HAA 109.739 1.50 +06V CAY CAA HAAA 109.739 1.50 +06V HAA CAA HAAA 108.263 1.50 +06V C2 NAH HNAH 119.879 3.00 +06V C2 NAH HNAA 119.879 3.00 +06V HNAH NAH HNAA 120.242 3.00 +06V C4 CAI CAZ 112.756 3.00 +06V C4 CAI HAI 108.956 1.50 +06V C4 CAI HAIA 108.956 1.50 +06V CAZ CAI HAI 109.226 3.00 +06V CAZ CAI HAIA 109.226 3.00 +06V HAI CAI HAIA 106.738 3.00 +06V C6 NAJ HNAJ 119.897 3.00 +06V C6 NAJ HNAB 119.897 3.00 +06V HNAJ NAJ HNAB 120.206 3.00 +06V C5 CAK CAL 180.000 3.00 +06V CAK CAL CAM 180.000 3.00 +06V CAL CAM CAO 111.872 2.00 +06V CAL CAM CAN 110.534 3.00 +06V CAL CAM HAM 107.505 3.00 +06V CAO CAM CAN 112.514 3.00 +06V CAO CAM HAM 107.612 2.01 +06V CAN CAM HAM 108.549 2.04 +06V CAM CAN HAN 109.481 1.50 +06V CAM CAN HANA 109.481 1.50 +06V CAM CAN HANB 109.481 1.50 +06V HAN CAN HANA 109.394 1.50 +06V HAN CAN HANB 109.394 1.50 +06V HANA CAN HANB 109.394 1.50 +06V CAM CAO CAP 120.464 1.87 +06V CAM CAO CAT 120.464 1.87 +06V CAP CAO CAT 119.072 1.50 +06V CAO CAP CAQ 120.092 1.50 +06V CAO CAP HAP 119.881 1.50 +06V CAQ CAP HAP 120.027 1.50 +06V CAP CAQ OBA 119.368 3.00 +06V CAP CAQ CAR 120.534 1.50 +06V OBA CAQ CAR 120.098 3.00 +06V CAQ CAR CAS 119.797 2.43 +06V CAQ CAR HAR 119.302 1.50 +06V CAS CAR HAR 120.901 3.00 +06V CAR CAS NAU 120.100 2.31 +06V CAR CAS CAT 119.799 3.00 +06V NAU CAS CAT 120.100 2.31 +06V CAO CAT CAS 120.706 1.50 +06V CAO CAT HAT 119.271 1.50 +06V CAS CAT HAT 120.023 1.50 +06V CAA NAU CAS 122.139 2.33 +06V CAA NAU CAV 115.722 2.18 +06V CAS NAU CAV 122.139 2.33 +06V NAU CAV CAW 109.605 1.50 +06V NAU CAV HAV 109.746 1.50 +06V NAU CAV HAVA 109.746 1.50 +06V CAW CAV HAV 109.739 1.50 +06V CAW CAV HAVA 109.739 1.50 +06V HAV CAV HAVA 108.263 1.50 +06V CAV CAW OAX 111.667 1.50 +06V CAV CAW HAW 109.304 1.50 +06V CAV CAW HAWA 109.304 1.50 +06V OAX CAW HAW 109.192 1.50 +06V OAX CAW HAWA 109.192 1.50 +06V HAW CAW HAWA 108.237 1.54 +06V CAW OAX CAY 109.840 1.50 +06V CAA CAY OAX 111.667 1.50 +06V CAA CAY HAY 109.304 1.50 +06V CAA CAY HAYA 109.304 1.50 +06V OAX CAY HAY 109.192 1.50 +06V OAX CAY HAYA 109.192 1.50 +06V HAY CAY HAYA 108.237 1.54 +06V CAI CAZ HAZ 109.516 1.50 +06V CAI CAZ HAZA 109.516 1.50 +06V CAI CAZ HAZB 109.516 1.50 +06V HAZ CAZ HAZA 109.418 1.57 +06V HAZ CAZ HAZB 109.418 1.57 +06V HAZA CAZ HAZB 109.418 1.57 +06V CAQ OBA CBB 117.513 1.50 +06V OBA CBB HBB 109.437 1.50 +06V OBA CBB HBBA 109.437 1.50 +06V OBA CBB HBBB 109.437 1.50 +06V HBB CBB HBBA 109.501 1.55 +06V HBB CBB HBBB 109.501 1.55 +06V HBBA CBB HBBB 109.501 1.55 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -259,35 +321,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -06V const_sp2_sp2_2 NAH C2 N1 C6 180.000 5.0 2 -06V const_36 NAJ C6 N1 C2 180.000 10.0 2 -06V other_tor_3 C5 CAK CAL CAM 180.000 10.0 1 -06V sp3_sp3_34 CAL CAM CAN HAN 180.000 10.0 3 -06V sp2_sp3_19 CAP CAO CAM CAL 150.000 10.0 6 -06V const_17 CAM CAO CAP CAQ 180.000 10.0 2 -06V const_39 CAM CAO CAT CAS 180.000 10.0 2 -06V const_20 CAO CAP CAQ OBA 180.000 10.0 2 -06V const_25 OBA CAQ CAR CAS 180.000 10.0 2 -06V sp2_sp2_9 CAP CAQ OBA CBB 180.000 5.0 2 -06V const_28 CAQ CAR CAS NAU 180.000 10.0 2 -06V const_31 CAR CAS CAT CAO 0.000 10.0 2 -06V sp2_sp2_11 CAR CAS NAU CAA 180.000 5.0 2 -06V const_sp2_sp2_4 NAH C2 N3 C4 180.000 5.0 2 -06V sp2_sp2_1 N1 C2 NAH HNAH 180.000 5.0 2 -06V sp2_sp3_7 CAA NAU CAV CAW 0.000 10.0 6 -06V sp3_sp3_1 NAU CAV CAW OAX 60.000 10.0 3 -06V sp3_sp3_10 CAV CAW OAX CAY -60.000 10.0 3 -06V sp3_sp3_13 CAA CAY OAX CAW 60.000 10.0 3 -06V sp3_sp3_44 HBB CBB OBA CAQ -60.000 10.0 3 -06V const_sp2_sp2_6 CAI C4 N3 C2 180.000 5.0 2 -06V const_10 CAI C4 C5 CAK 0.000 10.0 2 -06V sp2_sp3_14 N3 C4 CAI CAZ -90.000 10.0 6 -06V other_tor_1 CAL CAK C5 C4 90.000 10.0 1 -06V const_14 CAK C5 C6 NAJ 0.000 10.0 2 -06V sp2_sp2_7 N1 C6 NAJ HNAJ 0.000 5.0 2 -06V sp2_sp3_4 CAS NAU CAA CAY 180.000 10.0 6 -06V sp3_sp3_16 NAU CAA CAY OAX 180.000 10.0 3 -06V sp3_sp3_25 C4 CAI CAZ HAZ 180.000 10.0 3 +06V const_0 NAH C2 N1 C6 180.000 0.0 1 +06V const_1 NAJ C6 N1 C2 180.000 0.0 1 +06V sp3_sp3_1 CAL CAM CAN HAN 180.000 10.0 3 +06V sp2_sp3_1 CAP CAO CAM CAL 150.000 20.0 6 +06V const_2 CAM CAO CAP CAQ 180.000 0.0 1 +06V const_3 CAM CAO CAT CAS 180.000 0.0 1 +06V const_4 CAO CAP CAQ OBA 180.000 0.0 1 +06V const_5 OBA CAQ CAR CAS 180.000 0.0 1 +06V sp2_sp2_1 CAP CAQ OBA CBB 180.000 5.0 2 +06V const_6 CAQ CAR CAS NAU 180.000 0.0 1 +06V const_7 CAR CAS CAT CAO 0.000 0.0 1 +06V sp2_sp2_2 CAR CAS NAU CAA 180.000 5.0 2 +06V const_8 NAH C2 N3 C4 180.000 0.0 1 +06V sp2_sp2_3 N1 C2 NAH HNAH 180.000 5.0 2 +06V sp2_sp3_2 CAA NAU CAV CAW 0.000 20.0 6 +06V sp3_sp3_2 NAU CAV CAW OAX 60.000 10.0 3 +06V sp3_sp3_3 CAV CAW OAX CAY -60.000 10.0 3 +06V sp3_sp3_4 CAA CAY OAX CAW 60.000 10.0 3 +06V sp2_sp3_3 HBB CBB OBA CAQ -60.000 20.0 3 +06V const_9 CAI C4 N3 C2 180.000 0.0 1 +06V const_10 CAI C4 C5 CAK 0.000 0.0 1 +06V sp2_sp3_4 N3 C4 CAI CAZ -90.000 20.0 6 +06V const_11 CAK C5 C6 NAJ 0.000 0.0 1 +06V sp2_sp2_4 N1 C6 NAJ HNAJ 0.000 5.0 2 +06V sp2_sp3_5 CAS NAU CAA CAY 180.000 20.0 6 +06V sp3_sp3_5 NAU CAA CAY OAX 180.000 10.0 3 +06V sp3_sp3_6 C4 CAI CAZ HAZ 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -296,65 +357,92 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -06V chir_1 CAM CAL CAO CAN negative +06V chir_1 CAM CAL CAO CAN negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -06V plan-1 C2 0.020 -06V plan-1 C4 0.020 -06V plan-1 C5 0.020 -06V plan-1 C6 0.020 -06V plan-1 CAI 0.020 -06V plan-1 CAK 0.020 -06V plan-1 N1 0.020 -06V plan-1 N3 0.020 -06V plan-1 NAH 0.020 -06V plan-1 NAJ 0.020 -06V plan-2 CAM 0.020 -06V plan-2 CAO 0.020 -06V plan-2 CAP 0.020 -06V plan-2 CAQ 0.020 -06V plan-2 CAR 0.020 -06V plan-2 CAS 0.020 -06V plan-2 CAT 0.020 -06V plan-2 HAP 0.020 -06V plan-2 HAR 0.020 -06V plan-2 HAT 0.020 -06V plan-2 NAU 0.020 -06V plan-2 OBA 0.020 -06V plan-3 C2 0.020 -06V plan-3 HNAA 0.020 -06V plan-3 HNAH 0.020 -06V plan-3 NAH 0.020 -06V plan-4 C6 0.020 -06V plan-4 HNAB 0.020 -06V plan-4 HNAJ 0.020 -06V plan-4 NAJ 0.020 -06V plan-5 CAA 0.020 -06V plan-5 CAS 0.020 -06V plan-5 CAV 0.020 -06V plan-5 NAU 0.020 +06V plan-1 C2 0.020 +06V plan-1 C4 0.020 +06V plan-1 C5 0.020 +06V plan-1 C6 0.020 +06V plan-1 CAI 0.020 +06V plan-1 CAK 0.020 +06V plan-1 N1 0.020 +06V plan-1 N3 0.020 +06V plan-1 NAH 0.020 +06V plan-1 NAJ 0.020 +06V plan-2 CAM 0.020 +06V plan-2 CAO 0.020 +06V plan-2 CAP 0.020 +06V plan-2 CAQ 0.020 +06V plan-2 CAR 0.020 +06V plan-2 CAS 0.020 +06V plan-2 CAT 0.020 +06V plan-2 HAP 0.020 +06V plan-2 HAR 0.020 +06V plan-2 HAT 0.020 +06V plan-2 NAU 0.020 +06V plan-2 OBA 0.020 +06V plan-3 C2 0.020 +06V plan-3 HNAA 0.020 +06V plan-3 HNAH 0.020 +06V plan-3 NAH 0.020 +06V plan-4 C6 0.020 +06V plan-4 HNAB 0.020 +06V plan-4 HNAJ 0.020 +06V plan-4 NAJ 0.020 +06V plan-5 CAA 0.020 +06V plan-5 CAS 0.020 +06V plan-5 CAV 0.020 +06V plan-5 NAU 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +06V ring-1 N1 YES +06V ring-1 C2 YES +06V ring-1 N3 YES +06V ring-1 C4 YES +06V ring-1 C5 YES +06V ring-1 C6 YES +06V ring-2 CAO YES +06V ring-2 CAP YES +06V ring-2 CAQ YES +06V ring-2 CAR YES +06V ring-2 CAS YES +06V ring-2 CAT YES +06V ring-3 CAA NO +06V ring-3 NAU NO +06V ring-3 CAV NO +06V ring-3 CAW NO +06V ring-3 OAX NO +06V ring-3 CAY NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -06V SMILES ACDLabs 12.01 n3c(c(C#CC(c1cc(cc(OC)c1)N2CCOCC2)C)c(nc3N)N)CC -06V SMILES_CANONICAL CACTVS 3.370 CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(OC)cc(c2)N3CCOCC3 -06V SMILES CACTVS 3.370 CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(OC)cc(c2)N3CCOCC3 -06V SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(cc(c2)OC)N3CCOCC3 -06V SMILES "OpenEye OEToolkits" 1.7.2 CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc(c2)OC)N3CCOCC3 -06V InChI InChI 1.03 InChI=1S/C21H27N5O2/c1-4-19-18(20(22)25-21(23)24-19)6-5-14(2)15-11-16(13-17(12-15)27-3)26-7-9-28-10-8-26/h11-14H,4,7-10H2,1-3H3,(H4,22,23,24,25)/t14-/m0/s1 -06V InChIKey InChI 1.03 DNZHKQMESCYJCG-AWEZNQCLSA-N +06V SMILES ACDLabs 12.01 "n3c(c(C#CC(c1cc(cc(OC)c1)N2CCOCC2)C)c(nc3N)N)CC" +06V SMILES_CANONICAL CACTVS 3.370 "CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(OC)cc(c2)N3CCOCC3" +06V SMILES CACTVS 3.370 "CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(OC)cc(c2)N3CCOCC3" +06V SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(cc(c2)OC)N3CCOCC3" +06V SMILES "OpenEye OEToolkits" 1.7.2 "CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc(c2)OC)N3CCOCC3" +06V InChI InChI 1.03 "InChI=1S/C21H27N5O2/c1-4-19-18(20(22)25-21(23)24-19)6-5-14(2)15-11-16(13-17(12-15)27-3)26-7-9-28-10-8-26/h11-14H,4,7-10H2,1-3H3,(H4,22,23,24,25)/t14-/m0/s1" +06V InChIKey InChI 1.03 DNZHKQMESCYJCG-AWEZNQCLSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -06V acedrg 243 "dictionary generator" -06V acedrg_database 11 "data source" -06V rdkit 2017.03.2 "Chemoinformatics tool" -06V refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +06V acedrg 326 "dictionary generator" +06V acedrg_database 12 "data source" +06V rdkit 2023.03.3 "Chemoinformatics tool" +06V servalcat 0.4.120 'optimization tool' diff --git a/0/06W.cif b/0/06W.cif index 00929bdaa..6e04c981b 100644 --- a/0/06W.cif +++ b/0/06W.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,133 +7,191 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -06W 06W 6-ethyl-5-{(3S)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine NON-POLYMER 51 28 . -# +06W 06W "6-ethyl-5-{(3S)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine" NON-POLYMER 51 28 . + data_comp_06W -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -06W N1 N NRD6 0 26.419 -8.809 -7.531 -06W C2 C CR6 0 27.225 -7.845 -8.017 -06W N3 N NRD6 0 28.401 -8.065 -8.655 -06W C4 C CR6 0 28.816 -9.332 -8.831 -06W C5 C CR6 0 28.039 -10.388 -8.355 -06W C6 C CR6 0 26.804 -10.084 -7.689 -06W CAA C CR16 0 34.995 -11.771 -9.021 -06W NAH N NH2 0 26.835 -6.579 -7.857 -06W CAI C CH2 0 30.132 -9.489 -9.548 -06W NAJ N NH2 0 25.997 -11.042 -7.203 -06W CAK C CSP 0 28.460 -11.755 -8.529 -06W CAL C CSP 0 28.857 -12.864 -8.728 -06W CAM C CH1 0 29.390 -14.205 -9.023 -06W CAN C CH3 0 29.008 -14.600 -10.434 -06W CAO C CR6 0 30.892 -14.300 -8.778 -06W CAP C CR16 0 31.421 -15.308 -7.973 -06W CAQ C CR6 0 32.790 -15.400 -7.748 -06W CAR C CR16 0 33.654 -14.480 -8.333 -06W CAS C CR6 0 33.149 -13.458 -9.149 -06W CAT C CR16 0 31.769 -13.386 -9.360 -06W CAU C CR6 0 34.070 -12.472 -9.773 -06W CAV C CR16 0 34.039 -12.211 -11.131 -06W CAW C CR16 0 34.913 -11.284 -11.671 -06W NAX N NRD6 0 35.809 -10.605 -10.950 -06W CAY C CR16 0 35.835 -10.861 -9.640 -06W CAZ C CH3 0 31.275 -9.837 -8.624 -06W OBA O O2 0 33.284 -16.405 -6.949 -06W CBB C CH3 0 33.816 -16.043 -5.678 -06W HAA H H 0 35.058 -11.913 -8.085 -06W HNAH H H 0 26.848 -6.029 -8.539 -06W HNAA H H 0 26.567 -6.301 -7.069 -06W HAI H H 0 30.346 -8.651 -10.012 -06W HAIA H H 0 30.046 -10.191 -10.227 -06W HNAJ H H 0 25.171 -11.103 -7.490 -06W HNAB H H 0 26.299 -11.602 -6.600 -06W HAM H H 0 28.941 -14.828 -8.392 -06W HAN H H 0 29.301 -15.511 -10.607 -06W HANA H H 0 29.436 -13.997 -11.067 -06W HANB H H 0 28.042 -14.545 -10.537 -06W HAP H H 0 30.840 -15.936 -7.573 -06W HAR H H 0 34.585 -14.545 -8.179 -06W HAT H H 0 31.425 -12.699 -9.909 -06W HAV H H 0 33.423 -12.664 -11.691 -06W HAW H H 0 34.877 -11.120 -12.601 -06W HAY H H 0 36.460 -10.392 -9.108 -06W HAZ H H 0 32.104 -9.865 -9.130 -06W HAZA H H 0 31.114 -10.706 -8.219 -06W HAZB H H 0 31.345 -9.164 -7.926 -06W HBB H H 0 33.144 -15.558 -5.171 -06W HBBA H H 0 34.597 -15.480 -5.802 -06W HBBB H H 0 34.069 -16.845 -5.194 +06W N1 N1 N N20 0 3.637 -0.527 -3.678 +06W C2 C2 C CR6 0 4.915 -0.608 -3.272 +06W N3 N3 N N20 0 5.371 -0.372 -2.023 +06W C4 C4 C CR6 0 4.470 -0.020 -1.089 +06W C5 C5 C CR6 0 3.119 0.089 -1.416 +06W C6 C6 C CR6 0 2.721 -0.179 -2.763 +06W CAA CAA C CR16 0 -4.007 -1.160 3.618 +06W NAH NAH N NH2 0 5.828 -0.959 -4.206 +06W CAI CAI C CH2 0 5.019 0.233 0.288 +06W NAJ NAJ N NH2 0 1.448 -0.103 -3.185 +06W CAK CAK C CSP 0 2.144 0.462 -0.427 +06W CAL CAL C CSP 0 1.319 0.769 0.378 +06W CAM CAM C CH1 0 0.278 1.143 1.352 +06W CAN CAN C CH3 0 0.434 2.620 1.735 +06W CAO CAO C CR6 0 -1.127 0.777 0.880 +06W CAP CAP C CR16 0 -1.587 1.168 -0.376 +06W CAQ CAQ C CR6 0 -2.870 0.831 -0.788 +06W CAR CAR C CR16 0 -3.693 0.087 0.048 +06W CAS CAS C CR6 0 -3.281 -0.302 1.333 +06W CAT CAT C CR16 0 -1.973 0.040 1.704 +06W CAU CAU C CR6 0 -4.174 -1.127 2.242 +06W CAV CAV C CR16 0 -5.163 -1.965 1.749 +06W CAW CAW C CR16 0 -5.939 -2.716 2.609 +06W NAX NAX N N20 0 -5.793 -2.720 3.929 +06W CAY CAY C CR16 0 -4.832 -1.938 4.407 +06W CAZ CAZ C CH3 0 4.977 -0.982 1.191 +06W OBA OBA O O 0 -3.513 1.122 -2.000 +06W CBB CBB C CH3 0 -2.848 1.830 -3.052 +06W HAA HAA H H 0 -3.355 -0.619 4.033 +06W HNAH HNAH H H 0 6.677 -1.026 -3.991 +06W HNAA HNAA H H 0 5.579 -1.123 -5.032 +06W HAI HAI H H 0 4.537 0.979 0.703 +06W HAIA HAIA H H 0 5.951 0.529 0.211 +06W HNAJ HNAJ H H 0 1.256 -0.278 -4.023 +06W HNAB HNAB H H 0 0.795 0.117 -2.648 +06W HAM HAM H H 0 0.482 0.604 2.158 +06W HAN HAN H H 0 -0.256 2.864 2.376 +06W HANA HANA H H 0 0.345 3.173 0.939 +06W HANB HANB H H 0 1.310 2.762 2.132 +06W HAP HAP H H 0 -1.019 1.669 -0.940 +06W HAR HAR H H 0 -4.566 -0.123 -0.248 +06W HAT HAT H H 0 -1.654 -0.219 2.550 +06W HAV HAV H H 0 -5.328 -2.016 0.822 +06W HAW HAW H H 0 -6.614 -3.263 2.238 +06W HAY HAY H H 0 -4.703 -1.918 5.342 +06W HAZ HAZ H H 0 5.335 -0.751 2.062 +06W HAZA HAZA H H 0 5.510 -1.693 0.802 +06W HAZB HAZB H H 0 4.060 -1.282 1.288 +06W HBB HBB H H 0 -2.588 2.711 -2.736 +06W HBBA HBBA H H 0 -3.449 1.922 -3.809 +06W HBBB HBBB H H 0 -2.057 1.337 -3.325 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +06W N1 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +06W C2 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|C<4>,1|N<3>} +06W N3 N[6a](C[6a]C[6a]C)(C[6a]N[6a]N){1|C<2>,1|C<3>} +06W C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH){1|N<2>,2|N<3>} +06W C5 C[6a](C[6a]N[6a]C)(C[6a]N[6a]N)(CC){1|C<3>} +06W C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<4>,1|N<2>,1|N<3>} +06W CAA C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +06W NAH N(C[6a]N[6a]2)(H)2 +06W CAI C(C[6a]C[6a]N[6a])(CH3)(H)2 +06W NAJ N(C[6a]C[6a]N[6a])(H)2 +06W CAK C(C[6a]C[6a]2)(CC) +06W CAL C(CC[6a]CH)(CC[6a]) +06W CAM C(C[6a]C[6a]2)(CH3)(CC)(H) +06W CAN C(CC[6a]CH)(H)3 +06W CAO C[6a](C[6a]C[6a]H)2(CCCH){1|O<2>,2|C<3>} +06W CAP C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +06W CAQ C[6a](C[6a]C[6a]H)2(OC){1|C<4>,2|C<3>} +06W CAR C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(H){2|H<1>,3|C<3>} +06W CAS C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>} +06W CAT C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +06W CAU C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|N<2>,2|C<3>,4|H<1>} +06W CAV C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +06W CAW C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +06W NAX N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +06W CAY C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +06W CAZ C(CC[6a]HH)(H)3 +06W OBA O(C[6a]C[6a]2)(CH3) +06W CBB C(OC[6a])(H)3 +06W HAA H(C[6a]C[6a]2) +06W HNAH H(NC[6a]H) +06W HNAA H(NC[6a]H) +06W HAI H(CC[6a]CH) +06W HAIA H(CC[6a]CH) +06W HNAJ H(NC[6a]H) +06W HNAB H(NC[6a]H) +06W HAM H(CC[6a]CC) +06W HAN H(CCHH) +06W HANA H(CCHH) +06W HANB H(CCHH) +06W HAP H(C[6a]C[6a]2) +06W HAR H(C[6a]C[6a]2) +06W HAT H(C[6a]C[6a]2) +06W HAV H(C[6a]C[6a]2) +06W HAW H(C[6a]C[6a]N[6a]) +06W HAY H(C[6a]C[6a]N[6a]) +06W HAZ H(CCHH) +06W HAZA H(CCHH) +06W HAZB H(CCHH) +06W HBB H(CHHO) +06W HBBA H(CHHO) +06W HBBB H(CHHO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -06W N1 C2 DOUBLE y 1.342 0.0100 1.342 0.0100 -06W N1 C6 SINGLE y 1.339 0.0100 1.339 0.0100 -06W C2 N3 SINGLE y 1.350 0.0100 1.350 0.0100 -06W C2 NAH SINGLE n 1.334 0.0100 1.334 0.0100 -06W N3 C4 DOUBLE y 1.339 0.0100 1.339 0.0100 -06W C4 CAI SINGLE n 1.504 0.0100 1.504 0.0100 -06W C4 C5 SINGLE y 1.376 0.0200 1.376 0.0200 -06W C5 CAK SINGLE n 1.439 0.0120 1.439 0.0120 -06W C5 C6 DOUBLE y 1.433 0.0100 1.433 0.0100 -06W C6 NAJ SINGLE n 1.343 0.0100 1.343 0.0100 -06W CAA CAU DOUBLE y 1.379 0.0100 1.379 0.0100 -06W CAA CAY SINGLE y 1.381 0.0100 1.381 0.0100 -06W CAI CAZ SINGLE n 1.509 0.0200 1.509 0.0200 -06W CAK CAL TRIPLE n 1.195 0.0100 1.195 0.0100 -06W CAL CAM SINGLE n 1.472 0.0100 1.472 0.0100 -06W CAM CAN SINGLE n 1.514 0.0110 1.514 0.0110 -06W CAM CAO SINGLE n 1.523 0.0100 1.523 0.0100 -06W CAO CAT SINGLE y 1.390 0.0100 1.390 0.0100 -06W CAO CAP DOUBLE y 1.390 0.0100 1.390 0.0100 -06W CAP CAQ SINGLE y 1.386 0.0100 1.386 0.0100 -06W CAQ CAR DOUBLE y 1.387 0.0100 1.387 0.0100 -06W CAQ OBA SINGLE n 1.375 0.0133 1.375 0.0133 -06W CAR CAS SINGLE y 1.398 0.0100 1.398 0.0100 -06W CAS CAU SINGLE n 1.486 0.0100 1.486 0.0100 -06W CAS CAT DOUBLE y 1.395 0.0100 1.395 0.0100 -06W CAU CAV SINGLE y 1.379 0.0100 1.379 0.0100 -06W CAV CAW DOUBLE y 1.381 0.0100 1.381 0.0100 -06W CAW NAX SINGLE y 1.332 0.0107 1.332 0.0107 -06W NAX CAY DOUBLE y 1.332 0.0107 1.332 0.0107 -06W OBA CBB SINGLE n 1.424 0.0117 1.424 0.0117 -06W CAA HAA SINGLE n 1.082 0.0130 0.948 0.0200 -06W NAH HNAH SINGLE n 1.016 0.0100 0.877 0.0200 -06W NAH HNAA SINGLE n 1.016 0.0100 0.877 0.0200 -06W CAI HAI SINGLE n 1.089 0.0100 0.981 0.0150 -06W CAI HAIA SINGLE n 1.089 0.0100 0.981 0.0150 -06W NAJ HNAJ SINGLE n 1.016 0.0100 0.877 0.0200 -06W NAJ HNAB SINGLE n 1.016 0.0100 0.877 0.0200 -06W CAM HAM SINGLE n 1.089 0.0100 0.994 0.0200 -06W CAN HAN SINGLE n 1.089 0.0100 0.973 0.0148 -06W CAN HANA SINGLE n 1.089 0.0100 0.973 0.0148 -06W CAN HANB SINGLE n 1.089 0.0100 0.973 0.0148 -06W CAP HAP SINGLE n 1.082 0.0130 0.945 0.0164 -06W CAR HAR SINGLE n 1.082 0.0130 0.946 0.0100 -06W CAT HAT SINGLE n 1.082 0.0130 0.944 0.0200 -06W CAV HAV SINGLE n 1.082 0.0130 0.948 0.0200 -06W CAW HAW SINGLE n 1.082 0.0130 0.945 0.0200 -06W CAY HAY SINGLE n 1.082 0.0130 0.945 0.0200 -06W CAZ HAZ SINGLE n 1.089 0.0100 0.972 0.0140 -06W CAZ HAZA SINGLE n 1.089 0.0100 0.972 0.0140 -06W CAZ HAZB SINGLE n 1.089 0.0100 0.972 0.0140 -06W CBB HBB SINGLE n 1.089 0.0100 0.971 0.0157 -06W CBB HBBA SINGLE n 1.089 0.0100 0.971 0.0157 -06W CBB HBBB SINGLE n 1.089 0.0100 0.971 0.0157 +06W N1 C2 DOUBLE y 1.343 0.0100 1.343 0.0100 +06W N1 C6 SINGLE y 1.340 0.0100 1.340 0.0100 +06W C2 N3 SINGLE y 1.350 0.0100 1.350 0.0100 +06W C2 NAH SINGLE n 1.350 0.0100 1.350 0.0100 +06W N3 C4 DOUBLE y 1.344 0.0128 1.344 0.0128 +06W C4 CAI SINGLE n 1.501 0.0100 1.501 0.0100 +06W C4 C5 SINGLE y 1.392 0.0100 1.392 0.0100 +06W C5 CAK SINGLE n 1.437 0.0100 1.437 0.0100 +06W C5 C6 DOUBLE y 1.426 0.0115 1.426 0.0115 +06W C6 NAJ SINGLE n 1.340 0.0100 1.340 0.0100 +06W CAA CAU DOUBLE y 1.379 0.0100 1.379 0.0100 +06W CAA CAY SINGLE y 1.381 0.0109 1.381 0.0109 +06W CAI CAZ SINGLE n 1.512 0.0200 1.512 0.0200 +06W CAK CAL TRIPLE n 1.193 0.0100 1.193 0.0100 +06W CAL CAM SINGLE n 1.473 0.0100 1.473 0.0100 +06W CAM CAN SINGLE n 1.531 0.0110 1.531 0.0110 +06W CAM CAO SINGLE n 1.521 0.0100 1.521 0.0100 +06W CAO CAT SINGLE y 1.391 0.0100 1.391 0.0100 +06W CAO CAP DOUBLE y 1.392 0.0100 1.392 0.0100 +06W CAP CAQ SINGLE y 1.384 0.0108 1.384 0.0108 +06W CAQ CAR DOUBLE y 1.389 0.0100 1.389 0.0100 +06W CAQ OBA SINGLE n 1.377 0.0177 1.377 0.0177 +06W CAR CAS SINGLE y 1.398 0.0100 1.398 0.0100 +06W CAS CAU SINGLE n 1.486 0.0138 1.486 0.0138 +06W CAS CAT DOUBLE y 1.396 0.0100 1.396 0.0100 +06W CAU CAV SINGLE y 1.379 0.0100 1.379 0.0100 +06W CAV CAW DOUBLE y 1.381 0.0109 1.381 0.0109 +06W CAW NAX SINGLE y 1.332 0.0124 1.332 0.0124 +06W NAX CAY DOUBLE y 1.332 0.0124 1.332 0.0124 +06W OBA CBB SINGLE n 1.424 0.0142 1.424 0.0142 +06W CAA HAA SINGLE n 1.085 0.0150 0.946 0.0200 +06W NAH HNAH SINGLE n 1.013 0.0120 0.877 0.0200 +06W NAH HNAA SINGLE n 1.013 0.0120 0.877 0.0200 +06W CAI HAI SINGLE n 1.092 0.0100 0.981 0.0200 +06W CAI HAIA SINGLE n 1.092 0.0100 0.981 0.0200 +06W NAJ HNAJ SINGLE n 1.013 0.0120 0.875 0.0200 +06W NAJ HNAB SINGLE n 1.013 0.0120 0.875 0.0200 +06W CAM HAM SINGLE n 1.092 0.0100 0.990 0.0200 +06W CAN HAN SINGLE n 1.092 0.0100 0.973 0.0153 +06W CAN HANA SINGLE n 1.092 0.0100 0.973 0.0153 +06W CAN HANB SINGLE n 1.092 0.0100 0.973 0.0153 +06W CAP HAP SINGLE n 1.085 0.0150 0.945 0.0144 +06W CAR HAR SINGLE n 1.085 0.0150 0.946 0.0105 +06W CAT HAT SINGLE n 1.085 0.0150 0.943 0.0173 +06W CAV HAV SINGLE n 1.085 0.0150 0.946 0.0200 +06W CAW HAW SINGLE n 1.085 0.0150 0.944 0.0200 +06W CAY HAY SINGLE n 1.085 0.0150 0.944 0.0200 +06W CAZ HAZ SINGLE n 1.092 0.0100 0.970 0.0138 +06W CAZ HAZA SINGLE n 1.092 0.0100 0.970 0.0138 +06W CAZ HAZB SINGLE n 1.092 0.0100 0.970 0.0138 +06W CBB HBB SINGLE n 1.092 0.0100 0.971 0.0159 +06W CBB HBBA SINGLE n 1.092 0.0100 0.971 0.0159 +06W CBB HBBB SINGLE n 1.092 0.0100 0.971 0.0159 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -142,93 +199,94 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -06W C2 N1 C6 117.338 1.50 -06W N1 C2 N3 124.155 1.50 -06W N1 C2 NAH 117.794 1.50 -06W N3 C2 NAH 118.051 1.50 -06W C2 N3 C4 117.291 1.50 -06W N3 C4 CAI 115.998 1.50 -06W N3 C4 C5 120.348 1.50 -06W CAI C4 C5 123.654 3.00 -06W C4 C5 CAK 120.054 1.50 -06W C4 C5 C6 119.892 1.50 -06W CAK C5 C6 120.054 1.50 -06W N1 C6 C5 120.975 1.50 -06W N1 C6 NAJ 117.395 1.55 -06W C5 C6 NAJ 121.629 1.50 -06W CAU CAA CAY 119.674 1.50 -06W CAU CAA HAA 120.360 1.50 -06W CAY CAA HAA 119.966 1.50 -06W C2 NAH HNAH 119.826 1.50 -06W C2 NAH HNAA 119.826 1.50 -06W HNAH NAH HNAA 120.348 1.96 -06W C4 CAI CAZ 113.109 2.01 -06W C4 CAI HAI 108.900 1.50 -06W C4 CAI HAIA 108.900 1.50 -06W CAZ CAI HAI 108.961 1.50 -06W CAZ CAI HAIA 108.961 1.50 -06W HAI CAI HAIA 107.833 1.50 -06W C6 NAJ HNAJ 119.860 1.50 -06W C6 NAJ HNAB 119.860 1.50 -06W HNAJ NAJ HNAB 120.280 1.85 -06W C5 CAK CAL 176.822 1.59 -06W CAK CAL CAM 180.000 3.00 -06W CAL CAM CAN 110.326 2.62 -06W CAL CAM CAO 112.145 2.00 -06W CAL CAM HAM 106.629 1.50 -06W CAN CAM CAO 112.933 2.00 -06W CAN CAM HAM 108.681 1.50 -06W CAO CAM HAM 107.683 1.50 -06W CAM CAN HAN 109.528 1.50 -06W CAM CAN HANA 109.528 1.50 -06W CAM CAN HANB 109.528 1.50 -06W HAN CAN HANA 109.411 1.50 -06W HAN CAN HANB 109.411 1.50 -06W HANA CAN HANB 109.411 1.50 -06W CAM CAO CAT 120.589 1.50 -06W CAM CAO CAP 120.589 1.50 -06W CAT CAO CAP 118.823 1.50 -06W CAO CAP CAQ 121.011 1.50 -06W CAO CAP HAP 119.327 1.50 -06W CAQ CAP HAP 119.662 1.50 -06W CAP CAQ CAR 119.855 1.50 -06W CAP CAQ OBA 119.938 3.00 -06W CAR CAQ OBA 120.207 3.00 -06W CAQ CAR CAS 120.019 1.50 -06W CAQ CAR HAR 119.929 1.50 -06W CAS CAR HAR 120.048 1.50 -06W CAR CAS CAU 120.357 1.50 -06W CAR CAS CAT 118.600 1.50 -06W CAU CAS CAT 121.035 1.50 -06W CAO CAT CAS 121.696 1.50 -06W CAO CAT HAT 119.195 1.50 -06W CAS CAT HAT 119.109 1.50 -06W CAA CAU CAS 121.708 1.50 -06W CAA CAU CAV 116.585 1.50 -06W CAS CAU CAV 121.708 1.50 -06W CAU CAV CAW 119.674 1.50 -06W CAU CAV HAV 120.360 1.50 -06W CAW CAV HAV 119.966 1.50 -06W CAV CAW NAX 123.770 1.50 -06W CAV CAW HAW 118.343 1.50 -06W NAX CAW HAW 117.887 1.50 -06W CAW NAX CAY 116.528 1.50 -06W CAA CAY NAX 123.770 1.50 -06W CAA CAY HAY 118.343 1.50 -06W NAX CAY HAY 117.887 1.50 -06W CAI CAZ HAZ 109.510 1.50 -06W CAI CAZ HAZA 109.510 1.50 -06W CAI CAZ HAZB 109.510 1.50 -06W HAZ CAZ HAZA 109.417 1.50 -06W HAZ CAZ HAZB 109.417 1.50 -06W HAZA CAZ HAZB 109.417 1.50 -06W CAQ OBA CBB 117.529 1.50 -06W OBA CBB HBB 109.428 1.50 -06W OBA CBB HBBA 109.428 1.50 -06W OBA CBB HBBB 109.428 1.50 -06W HBB CBB HBBA 109.509 1.50 -06W HBB CBB HBBB 109.509 1.50 -06W HBBA CBB HBBB 109.509 1.50 +06W C2 N1 C6 116.740 1.50 +06W N1 C2 N3 125.941 1.50 +06W N1 C2 NAH 116.812 1.50 +06W N3 C2 NAH 117.248 1.50 +06W C2 N3 C4 116.811 1.50 +06W N3 C4 CAI 116.852 2.16 +06W N3 C4 C5 120.490 1.50 +06W CAI C4 C5 122.658 1.50 +06W C4 C5 CAK 120.153 2.34 +06W C4 C5 C6 119.549 2.35 +06W CAK C5 C6 120.298 1.50 +06W N1 C6 C5 120.470 1.50 +06W N1 C6 NAJ 117.095 1.50 +06W C5 C6 NAJ 122.435 1.50 +06W CAU CAA CAY 119.648 1.50 +06W CAU CAA HAA 120.311 1.50 +06W CAY CAA HAA 120.042 1.50 +06W C2 NAH HNAH 119.879 3.00 +06W C2 NAH HNAA 119.879 3.00 +06W HNAH NAH HNAA 120.242 3.00 +06W C4 CAI CAZ 112.756 3.00 +06W C4 CAI HAI 108.956 1.50 +06W C4 CAI HAIA 108.956 1.50 +06W CAZ CAI HAI 109.226 3.00 +06W CAZ CAI HAIA 109.226 3.00 +06W HAI CAI HAIA 106.738 3.00 +06W C6 NAJ HNAJ 119.897 3.00 +06W C6 NAJ HNAB 119.897 3.00 +06W HNAJ NAJ HNAB 120.206 3.00 +06W C5 CAK CAL 180.000 3.00 +06W CAK CAL CAM 180.000 3.00 +06W CAL CAM CAN 110.534 3.00 +06W CAL CAM CAO 111.872 2.00 +06W CAL CAM HAM 107.505 3.00 +06W CAN CAM CAO 112.514 3.00 +06W CAN CAM HAM 108.549 2.04 +06W CAO CAM HAM 107.612 2.01 +06W CAM CAN HAN 109.481 1.50 +06W CAM CAN HANA 109.481 1.50 +06W CAM CAN HANB 109.481 1.50 +06W HAN CAN HANA 109.394 1.50 +06W HAN CAN HANB 109.394 1.50 +06W HANA CAN HANB 109.394 1.50 +06W CAM CAO CAT 120.510 1.87 +06W CAM CAO CAP 120.510 1.87 +06W CAT CAO CAP 118.980 1.50 +06W CAO CAP CAQ 120.001 1.50 +06W CAO CAP HAP 119.927 1.50 +06W CAQ CAP HAP 120.072 1.50 +06W CAP CAQ CAR 120.175 1.50 +06W CAP CAQ OBA 120.083 3.00 +06W CAR CAQ OBA 119.741 3.00 +06W CAQ CAR CAS 120.238 1.50 +06W CAQ CAR HAR 119.863 1.50 +06W CAS CAR HAR 119.899 1.50 +06W CAR CAS CAU 120.132 3.00 +06W CAR CAS CAT 118.847 1.70 +06W CAU CAS CAT 121.021 1.50 +06W CAO CAT CAS 121.759 1.50 +06W CAO CAT HAT 119.151 1.50 +06W CAS CAT HAT 119.090 1.50 +06W CAA CAU CAS 121.674 1.50 +06W CAA CAU CAV 116.652 1.51 +06W CAS CAU CAV 121.674 1.50 +06W CAU CAV CAW 119.648 1.50 +06W CAU CAV HAV 120.311 1.50 +06W CAW CAV HAV 120.042 1.50 +06W CAV CAW NAX 123.691 1.50 +06W CAV CAW HAW 118.318 1.65 +06W NAX CAW HAW 117.991 1.50 +06W CAW NAX CAY 116.670 2.24 +06W CAA CAY NAX 123.691 1.50 +06W CAA CAY HAY 118.318 1.65 +06W NAX CAY HAY 117.991 1.50 +06W CAI CAZ HAZ 109.516 1.50 +06W CAI CAZ HAZA 109.516 1.50 +06W CAI CAZ HAZB 109.516 1.50 +06W HAZ CAZ HAZA 109.418 1.57 +06W HAZ CAZ HAZB 109.418 1.57 +06W HAZA CAZ HAZB 109.418 1.57 +06W CAQ OBA CBB 117.513 1.50 +06W OBA CBB HBB 109.437 1.50 +06W OBA CBB HBBA 109.437 1.50 +06W OBA CBB HBBB 109.437 1.50 +06W HBB CBB HBBA 109.501 1.55 +06W HBB CBB HBBB 109.501 1.55 +06W HBBA CBB HBBB 109.501 1.55 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -239,35 +297,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -06W const_sp2_sp2_2 NAH C2 N1 C6 180.000 5.0 2 -06W const_52 NAJ C6 N1 C2 180.000 10.0 2 -06W other_tor_3 C5 CAK CAL CAM 180.000 10.0 1 -06W sp3_sp3_10 CAL CAM CAN HAN 180.000 10.0 3 -06W sp2_sp3_7 CAT CAO CAM CAL 150.000 10.0 6 -06W const_59 CAM CAO CAP CAQ 180.000 10.0 2 -06W const_33 CAM CAO CAT CAS 180.000 10.0 2 -06W const_48 CAO CAP CAQ OBA 180.000 10.0 2 -06W const_45 OBA CAQ CAR CAS 180.000 10.0 2 -06W sp2_sp2_9 CAP CAQ OBA CBB 180.000 5.0 2 -06W const_40 CAQ CAR CAS CAU 180.000 10.0 2 -06W const_35 CAR CAS CAT CAO 0.000 10.0 2 -06W sp2_sp2_11 CAR CAS CAU CAA 180.000 5.0 2 -06W const_sp2_sp2_4 NAH C2 N3 C4 180.000 5.0 2 -06W sp2_sp2_1 N1 C2 NAH HNAH 180.000 5.0 2 -06W const_19 CAA CAU CAV CAW 0.000 10.0 2 -06W const_23 CAU CAV CAW NAX 0.000 10.0 2 -06W const_27 CAV CAW NAX CAY 0.000 10.0 2 -06W const_29 CAA CAY NAX CAW 0.000 10.0 2 -06W sp3_sp3_20 HBB CBB OBA CAQ -60.000 10.0 3 -06W const_sp2_sp2_6 CAI C4 N3 C2 180.000 5.0 2 -06W const_10 CAI C4 C5 CAK 0.000 10.0 2 -06W sp2_sp3_2 N3 C4 CAI CAZ -90.000 10.0 6 -06W other_tor_1 CAL CAK C5 C4 90.000 10.0 1 -06W const_14 CAK C5 C6 NAJ 0.000 10.0 2 -06W sp2_sp2_7 N1 C6 NAJ HNAJ 0.000 5.0 2 -06W const_16 CAY CAA CAU CAS 180.000 10.0 2 -06W const_53 CAU CAA CAY NAX 0.000 10.0 2 -06W sp3_sp3_1 C4 CAI CAZ HAZ 180.000 10.0 3 +06W const_0 NAH C2 N1 C6 180.000 0.0 1 +06W const_1 NAJ C6 N1 C2 180.000 0.0 1 +06W sp3_sp3_1 CAL CAM CAN HAN 180.000 10.0 3 +06W sp2_sp3_1 CAT CAO CAM CAL 150.000 20.0 6 +06W const_2 CAM CAO CAP CAQ 180.000 0.0 1 +06W const_3 CAM CAO CAT CAS 180.000 0.0 1 +06W const_4 CAO CAP CAQ OBA 180.000 0.0 1 +06W const_5 OBA CAQ CAR CAS 180.000 0.0 1 +06W sp2_sp2_1 CAP CAQ OBA CBB 180.000 5.0 2 +06W const_6 CAQ CAR CAS CAU 180.000 0.0 1 +06W const_7 CAR CAS CAT CAO 0.000 0.0 1 +06W sp2_sp2_2 CAR CAS CAU CAA 180.000 5.0 2 +06W const_8 NAH C2 N3 C4 180.000 0.0 1 +06W sp2_sp2_3 N1 C2 NAH HNAH 180.000 5.0 2 +06W const_9 CAA CAU CAV CAW 0.000 0.0 1 +06W const_10 CAU CAV CAW NAX 0.000 0.0 1 +06W const_11 CAV CAW NAX CAY 0.000 0.0 1 +06W const_12 CAA CAY NAX CAW 0.000 0.0 1 +06W sp2_sp3_2 HBB CBB OBA CAQ -60.000 20.0 3 +06W const_13 CAI C4 N3 C2 180.000 0.0 1 +06W const_14 CAI C4 C5 CAK 0.000 0.0 1 +06W sp2_sp3_3 N3 C4 CAI CAZ -90.000 20.0 6 +06W const_15 CAK C5 C6 NAJ 0.000 0.0 1 +06W sp2_sp2_4 N1 C6 NAJ HNAJ 0.000 5.0 2 +06W const_16 CAY CAA CAU CAS 180.000 0.0 1 +06W const_17 CAU CAA CAY NAX 0.000 0.0 1 +06W sp3_sp3_2 C4 CAI CAZ HAZ 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -276,72 +333,99 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -06W chir_1 CAM CAL CAO CAN positive +06W chir_1 CAM CAL CAO CAN positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -06W plan-1 C2 0.020 -06W plan-1 C4 0.020 -06W plan-1 C5 0.020 -06W plan-1 C6 0.020 -06W plan-1 CAI 0.020 -06W plan-1 CAK 0.020 -06W plan-1 N1 0.020 -06W plan-1 N3 0.020 -06W plan-1 NAH 0.020 -06W plan-1 NAJ 0.020 -06W plan-2 CAM 0.020 -06W plan-2 CAO 0.020 -06W plan-2 CAP 0.020 -06W plan-2 CAQ 0.020 -06W plan-2 CAR 0.020 -06W plan-2 CAS 0.020 -06W plan-2 CAT 0.020 -06W plan-2 CAU 0.020 -06W plan-2 HAP 0.020 -06W plan-2 HAR 0.020 -06W plan-2 HAT 0.020 -06W plan-2 OBA 0.020 -06W plan-3 CAA 0.020 -06W plan-3 CAS 0.020 -06W plan-3 CAU 0.020 -06W plan-3 CAV 0.020 -06W plan-3 CAW 0.020 -06W plan-3 CAY 0.020 -06W plan-3 HAA 0.020 -06W plan-3 HAV 0.020 -06W plan-3 HAW 0.020 -06W plan-3 HAY 0.020 -06W plan-3 NAX 0.020 -06W plan-4 C2 0.020 -06W plan-4 HNAA 0.020 -06W plan-4 HNAH 0.020 -06W plan-4 NAH 0.020 -06W plan-5 C6 0.020 -06W plan-5 HNAB 0.020 -06W plan-5 HNAJ 0.020 -06W plan-5 NAJ 0.020 +06W plan-1 C2 0.020 +06W plan-1 C4 0.020 +06W plan-1 C5 0.020 +06W plan-1 C6 0.020 +06W plan-1 CAI 0.020 +06W plan-1 CAK 0.020 +06W plan-1 N1 0.020 +06W plan-1 N3 0.020 +06W plan-1 NAH 0.020 +06W plan-1 NAJ 0.020 +06W plan-2 CAM 0.020 +06W plan-2 CAO 0.020 +06W plan-2 CAP 0.020 +06W plan-2 CAQ 0.020 +06W plan-2 CAR 0.020 +06W plan-2 CAS 0.020 +06W plan-2 CAT 0.020 +06W plan-2 CAU 0.020 +06W plan-2 HAP 0.020 +06W plan-2 HAR 0.020 +06W plan-2 HAT 0.020 +06W plan-2 OBA 0.020 +06W plan-3 CAA 0.020 +06W plan-3 CAS 0.020 +06W plan-3 CAU 0.020 +06W plan-3 CAV 0.020 +06W plan-3 CAW 0.020 +06W plan-3 CAY 0.020 +06W plan-3 HAA 0.020 +06W plan-3 HAV 0.020 +06W plan-3 HAW 0.020 +06W plan-3 HAY 0.020 +06W plan-3 NAX 0.020 +06W plan-4 C2 0.020 +06W plan-4 HNAA 0.020 +06W plan-4 HNAH 0.020 +06W plan-4 NAH 0.020 +06W plan-5 C6 0.020 +06W plan-5 HNAB 0.020 +06W plan-5 HNAJ 0.020 +06W plan-5 NAJ 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +06W ring-1 N1 YES +06W ring-1 C2 YES +06W ring-1 N3 YES +06W ring-1 C4 YES +06W ring-1 C5 YES +06W ring-1 C6 YES +06W ring-2 CAO YES +06W ring-2 CAP YES +06W ring-2 CAQ YES +06W ring-2 CAR YES +06W ring-2 CAS YES +06W ring-2 CAT YES +06W ring-3 CAA YES +06W ring-3 CAU YES +06W ring-3 CAV YES +06W ring-3 CAW YES +06W ring-3 NAX YES +06W ring-3 CAY YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -06W SMILES ACDLabs 12.01 n3c(c(C#CC(c2cc(c1ccncc1)cc(OC)c2)C)c(nc3N)N)CC -06W InChI InChI 1.03 InChI=1S/C22H23N5O/c1-4-20-19(21(23)27-22(24)26-20)6-5-14(2)16-11-17(13-18(12-16)28-3)15-7-9-25-10-8-15/h7-14H,4H2,1-3H3,(H4,23,24,26,27)/t14-/m1/s1 -06W InChIKey InChI 1.03 KEPLBUUTAQCZOE-CQSZACIVSA-N -06W SMILES_CANONICAL CACTVS 3.370 CCc1nc(N)nc(N)c1C#C[C@@H](C)c2cc(OC)cc(c2)c3ccncc3 -06W SMILES CACTVS 3.370 CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(OC)cc(c2)c3ccncc3 -06W SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 CCc1c(c(nc(n1)N)N)C#C[C@@H](C)c2cc(cc(c2)OC)c3ccncc3 -06W SMILES "OpenEye OEToolkits" 1.7.2 CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc(c2)OC)c3ccncc3 +06W SMILES ACDLabs 12.01 "n3c(c(C#CC(c2cc(c1ccncc1)cc(OC)c2)C)c(nc3N)N)CC" +06W InChI InChI 1.03 "InChI=1S/C22H23N5O/c1-4-20-19(21(23)27-22(24)26-20)6-5-14(2)16-11-17(13-18(12-16)28-3)15-7-9-25-10-8-15/h7-14H,4H2,1-3H3,(H4,23,24,26,27)/t14-/m1/s1" +06W InChIKey InChI 1.03 KEPLBUUTAQCZOE-CQSZACIVSA-N +06W SMILES_CANONICAL CACTVS 3.370 "CCc1nc(N)nc(N)c1C#C[C@@H](C)c2cc(OC)cc(c2)c3ccncc3" +06W SMILES CACTVS 3.370 "CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(OC)cc(c2)c3ccncc3" +06W SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCc1c(c(nc(n1)N)N)C#C[C@@H](C)c2cc(cc(c2)OC)c3ccncc3" +06W SMILES "OpenEye OEToolkits" 1.7.2 "CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc(c2)OC)c3ccncc3" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -06W acedrg 243 "dictionary generator" -06W acedrg_database 11 "data source" -06W rdkit 2017.03.2 "Chemoinformatics tool" -06W refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +06W acedrg 326 "dictionary generator" +06W acedrg_database 12 "data source" +06W rdkit 2023.03.3 "Chemoinformatics tool" +06W servalcat 0.4.120 'optimization tool' diff --git a/0/07M.cif b/0/07M.cif index 2e38b0a8d..6476ed71b 100644 --- a/0/07M.cif +++ b/0/07M.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,101 +7,143 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -07M 07M 8-{[(2-cyanopyridin-3-yl)methyl]sulfanyl}-6-hydroxy-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile NON-POLYMER 35 23 . -# +07M 07M "8-{[(2-cyanopyridin-3-yl)methyl]sulfanyl}-6-hydroxy-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile" NON-POLYMER 35 23 . + data_comp_07M -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -07M C1 C CR6 0 46.211 60.254 78.569 -07M C2 C CH2 0 44.934 60.996 78.265 -07M C3 C CH2 0 41.495 63.292 83.204 -07M O4 O O2 0 41.406 62.467 82.043 -07M C5 C CH2 0 42.407 62.806 81.076 -07M C6 C CH2 0 42.761 62.983 83.974 -07M C7 C CR66 0 43.959 62.895 83.053 -07M C8 C CR66 0 43.798 62.803 81.661 -07M C9 C CR6 0 44.942 62.725 80.843 -07M N10 N NRD6 0 46.174 62.725 81.356 -07M C11 C CR6 0 46.351 62.804 82.675 -07M C12 C CR6 0 45.264 62.890 83.570 -07M C13 C CSP 0 45.524 62.971 84.985 -07M N14 N NSP 0 45.729 62.991 86.116 -07M O15 O OH1 0 47.631 62.798 83.115 -07M S16 S S2 0 44.894 62.616 79.072 -07M C17 C CR6 0 47.429 60.572 77.942 -07M N18 N NRD6 0 48.572 59.904 78.218 -07M C19 C CR16 0 48.532 58.908 79.121 -07M C20 C CR16 0 47.382 58.529 79.785 -07M C21 C CR16 0 46.214 59.214 79.501 -07M C22 C CSP 0 47.537 61.634 76.961 -07M N23 N NSP 0 47.626 62.447 76.154 -07M H1 H H 0 44.171 60.470 78.576 -07M H2 H H 0 44.844 61.117 77.299 -07M H3 H H 0 41.490 64.243 82.930 -07M H4 H H 0 40.706 63.127 83.776 -07M H5 H H 0 42.212 63.692 80.710 -07M H6 H H 0 42.359 62.162 80.342 -07M H7 H H 0 42.655 62.127 84.448 -07M H8 H H 0 42.911 63.692 84.639 -07M H9 H H 0 47.958 63.496 83.499 -07M H10 H H 0 49.330 58.448 79.308 -07M H11 H H 0 47.392 57.826 80.411 -07M H12 H H 0 45.411 58.981 79.936 +07M C1 C1 C CR6 0 3.518 -0.266 0.064 +07M C2 C2 C CH2 0 2.104 -0.787 -0.024 +07M C3 C3 C CH2 0 -4.233 2.092 -0.500 +07M O4 O4 O O2 0 -3.085 2.637 0.141 +07M C5 C5 C CH2 0 -1.860 2.019 -0.272 +07M C6 C6 C CH2 0 -4.411 0.633 -0.129 +07M C7 C7 C CR66 0 -3.106 -0.135 -0.135 +07M C8 C8 C CR66 0 -1.870 0.517 -0.201 +07M C9 C9 C CR6 0 -0.687 -0.255 -0.189 +07M N10 N10 N N20 0 -0.736 -1.590 -0.130 +07M C11 C11 C CR6 0 -1.900 -2.236 -0.061 +07M C12 C12 C CR6 0 -3.126 -1.536 -0.058 +07M C13 C13 C CSP 0 -4.377 -2.239 0.018 +07M N14 N14 N NSP 0 -5.370 -2.797 0.078 +07M O15 O15 O OH1 0 -1.762 -3.583 0.003 +07M S16 S16 S S2 0 0.883 0.543 -0.291 +07M C17 C17 C CR6 0 4.560 -0.722 -0.774 +07M N18 N18 N N20 0 5.820 -0.252 -0.680 +07M C19 C19 C CR16 0 6.077 0.677 0.249 +07M C20 C20 C CR16 0 5.131 1.173 1.105 +07M C21 C21 C CR16 0 3.847 0.690 1.009 +07M C22 C22 C CSP 0 4.374 -1.724 -1.803 +07M N23 N23 N NSP 0 4.226 -2.517 -2.612 +07M H1 H1 H H 0 1.890 -1.244 0.814 +07M H2 H2 H H 0 2.019 -1.434 -0.751 +07M H3 H3 H H 0 -4.143 2.184 -1.477 +07M H4 H4 H H 0 -5.026 2.604 -0.218 +07M H5 H5 H H 0 -1.146 2.361 0.302 +07M H6 H6 H H 0 -1.655 2.294 -1.190 +07M H7 H7 H H 0 -5.034 0.221 -0.772 +07M H8 H8 H H 0 -4.815 0.573 0.767 +07M H9 H9 H H 0 -2.498 -4.025 0.048 +07M H10 H10 H H 0 6.960 1.006 0.314 +07M H11 H11 H H 0 5.355 1.828 1.746 +07M H12 H12 H H 0 3.177 1.016 1.588 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +07M C1 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(CHHS){1|C<3>,1|H<1>} +07M C2 C(C[6a]C[6a]2)(SC[6a])(H)2 +07M C3 C[6](C[6]C[6,6a]HH)(O[6]C[6])(H)2{2|C<3>,2|H<1>} +07M O4 O[6](C[6]C[6,6a]HH)(C[6]C[6]HH){2|C<3>,2|H<1>} +07M C5 C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|N<2>,1|S<2>,2|H<1>} +07M C6 C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]HH)(H)2{1|C<2>,1|C<4>,2|C<3>} +07M C7 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]C)(C[6]C[6]HH){1|N<2>,1|S<2>,2|O<2>,4|H<1>} +07M C8 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]N[6a]S)(C[6]O[6]HH){1|C<2>,1|C<3>,1|C<4>,2|H<1>} +07M C9 C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a])(SC){1|C<3>,1|C<4>,2|H<1>,2|O<2>} +07M N10 N[6a](C[6a]C[6,6a]S)(C[6a]C[6a]O){1|C<2>,1|C<3>,1|C<4>} +07M C11 C[6a](C[6a]C[6,6a]C)(N[6a]C[6a])(OH){1|C<3>,1|C<4>,1|S<2>} +07M C12 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]N[6a]O)(CN){1|C<3>,2|C<4>,2|H<1>} +07M C13 C(C[6a]C[6,6a]C[6a])(N) +07M N14 N(CC[6a]) +07M O15 O(C[6a]C[6a]N[6a])(H) +07M S16 S(C[6a]C[6,6a]N[6a])(CC[6a]HH) +07M C17 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CN){1|C<3>,2|H<1>} +07M N18 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>} +07M C19 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<2>,1|C<3>,1|H<1>} +07M C20 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|C<4>} +07M C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<2>} +07M C22 C(C[6a]C[6a]N[6a])(N) +07M N23 N(CC[6a]) +07M H1 H(CC[6a]HS) +07M H2 H(CC[6a]HS) +07M H3 H(C[6]C[6]O[6]H) +07M H4 H(C[6]C[6]O[6]H) +07M H5 H(C[6]C[6,6a]O[6]H) +07M H6 H(C[6]C[6,6a]O[6]H) +07M H7 H(C[6]C[6,6a]C[6]H) +07M H8 H(C[6]C[6,6a]C[6]H) +07M H9 H(OC[6a]) +07M H10 H(C[6a]C[6a]N[6a]) +07M H11 H(C[6a]C[6a]2) +07M H12 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -07M C22 N23 TRIPLE n 1.149 0.0200 1.149 0.0200 -07M C17 C22 SINGLE n 1.449 0.0100 1.449 0.0100 -07M C17 N18 DOUBLE y 1.339 0.0168 1.339 0.0168 -07M N18 C19 SINGLE y 1.341 0.0102 1.341 0.0102 -07M C1 C17 SINGLE y 1.395 0.0127 1.395 0.0127 -07M C19 C20 DOUBLE y 1.374 0.0152 1.374 0.0152 -07M C1 C2 SINGLE n 1.505 0.0100 1.505 0.0100 -07M C1 C21 DOUBLE y 1.393 0.0100 1.393 0.0100 -07M C2 S16 SINGLE n 1.809 0.0191 1.809 0.0191 -07M C9 S16 SINGLE n 1.772 0.0127 1.772 0.0127 -07M C20 C21 SINGLE y 1.376 0.0166 1.376 0.0166 -07M O4 C5 SINGLE n 1.430 0.0100 1.430 0.0100 -07M C5 C8 SINGLE n 1.503 0.0120 1.503 0.0120 -07M C8 C9 SINGLE y 1.395 0.0127 1.395 0.0127 -07M C9 N10 DOUBLE y 1.325 0.0125 1.325 0.0125 -07M C3 O4 SINGLE n 1.425 0.0100 1.425 0.0100 -07M C7 C8 DOUBLE y 1.395 0.0121 1.395 0.0121 -07M N10 C11 SINGLE y 1.325 0.0125 1.325 0.0125 -07M C3 C6 SINGLE n 1.512 0.0100 1.512 0.0100 -07M C6 C7 SINGLE n 1.508 0.0100 1.508 0.0100 -07M C7 C12 SINGLE y 1.398 0.0110 1.398 0.0110 -07M C11 O15 SINGLE n 1.352 0.0176 1.352 0.0176 -07M C11 C12 DOUBLE y 1.407 0.0100 1.407 0.0100 -07M C12 C13 SINGLE n 1.439 0.0100 1.439 0.0100 -07M C13 N14 TRIPLE n 1.149 0.0200 1.149 0.0200 -07M C2 H1 SINGLE n 1.089 0.0100 0.978 0.0100 -07M C2 H2 SINGLE n 1.089 0.0100 0.978 0.0100 -07M C3 H3 SINGLE n 1.089 0.0100 0.989 0.0100 -07M C3 H4 SINGLE n 1.089 0.0100 0.989 0.0100 -07M C5 H5 SINGLE n 1.089 0.0100 0.978 0.0110 -07M C5 H6 SINGLE n 1.089 0.0100 0.978 0.0110 -07M C6 H7 SINGLE n 1.089 0.0100 0.984 0.0101 -07M C6 H8 SINGLE n 1.089 0.0100 0.984 0.0101 -07M O15 H9 SINGLE n 0.966 0.0059 0.861 0.0200 -07M C19 H10 SINGLE n 1.082 0.0130 0.940 0.0100 -07M C20 H11 SINGLE n 1.082 0.0130 0.942 0.0124 -07M C21 H12 SINGLE n 1.082 0.0130 0.943 0.0173 +07M C22 N23 TRIPLE n 1.143 0.0100 1.143 0.0100 +07M C17 C22 SINGLE n 1.447 0.0100 1.447 0.0100 +07M C17 N18 DOUBLE y 1.347 0.0106 1.347 0.0106 +07M N18 C19 SINGLE y 1.339 0.0100 1.339 0.0100 +07M C1 C17 SINGLE y 1.397 0.0200 1.397 0.0200 +07M C19 C20 DOUBLE y 1.373 0.0197 1.373 0.0197 +07M C1 C2 SINGLE n 1.505 0.0100 1.505 0.0100 +07M C1 C21 DOUBLE y 1.383 0.0100 1.383 0.0100 +07M C2 S16 SINGLE n 1.816 0.0171 1.816 0.0171 +07M C9 S16 SINGLE n 1.759 0.0105 1.759 0.0105 +07M C20 C21 SINGLE y 1.378 0.0164 1.378 0.0164 +07M O4 C5 SINGLE n 1.427 0.0108 1.427 0.0108 +07M C5 C8 SINGLE n 1.500 0.0100 1.500 0.0100 +07M C8 C9 SINGLE y 1.397 0.0200 1.397 0.0200 +07M C9 N10 DOUBLE y 1.332 0.0146 1.332 0.0146 +07M C3 O4 SINGLE n 1.411 0.0183 1.411 0.0183 +07M C7 C8 DOUBLE y 1.397 0.0100 1.397 0.0100 +07M N10 C11 SINGLE y 1.332 0.0146 1.332 0.0146 +07M C3 C6 SINGLE n 1.513 0.0100 1.513 0.0100 +07M C6 C7 SINGLE n 1.509 0.0100 1.509 0.0100 +07M C7 C12 SINGLE y 1.403 0.0100 1.403 0.0100 +07M C11 O15 SINGLE n 1.344 0.0200 1.344 0.0200 +07M C11 C12 DOUBLE y 1.409 0.0104 1.409 0.0104 +07M C12 C13 SINGLE n 1.435 0.0100 1.435 0.0100 +07M C13 N14 TRIPLE n 1.141 0.0200 1.141 0.0200 +07M C2 H1 SINGLE n 1.092 0.0100 0.978 0.0109 +07M C2 H2 SINGLE n 1.092 0.0100 0.978 0.0109 +07M C3 H3 SINGLE n 1.092 0.0100 0.985 0.0100 +07M C3 H4 SINGLE n 1.092 0.0100 0.985 0.0100 +07M C5 H5 SINGLE n 1.092 0.0100 0.979 0.0110 +07M C5 H6 SINGLE n 1.092 0.0100 0.979 0.0110 +07M C6 H7 SINGLE n 1.092 0.0100 0.985 0.0103 +07M C6 H8 SINGLE n 1.092 0.0100 0.985 0.0103 +07M O15 H9 SINGLE n 0.966 0.0059 0.862 0.0200 +07M C19 H10 SINGLE n 1.085 0.0150 0.944 0.0170 +07M C20 H11 SINGLE n 1.085 0.0150 0.943 0.0128 +07M C21 H12 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -110,67 +151,68 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -07M C17 C1 C2 121.069 1.56 -07M C17 C1 C21 118.243 1.61 -07M C2 C1 C21 120.688 1.50 -07M C1 C2 S16 111.115 3.00 -07M C1 C2 H1 109.420 1.50 -07M C1 C2 H2 109.420 1.50 -07M S16 C2 H1 109.066 1.50 -07M S16 C2 H2 109.066 1.50 -07M H1 C2 H2 108.231 1.50 -07M O4 C3 C6 110.166 1.50 -07M O4 C3 H3 109.216 1.50 -07M O4 C3 H4 109.216 1.50 -07M C6 C3 H3 110.030 1.50 -07M C6 C3 H4 110.030 1.50 -07M H3 C3 H4 108.648 1.50 -07M C5 O4 C3 110.779 1.50 -07M O4 C5 C8 111.532 1.59 -07M O4 C5 H5 109.249 1.50 -07M O4 C5 H6 109.249 1.50 -07M C8 C5 H5 109.420 1.50 -07M C8 C5 H6 109.420 1.50 -07M H5 C5 H6 107.947 1.50 -07M C3 C6 C7 110.136 1.50 -07M C3 C6 H7 109.431 1.50 -07M C3 C6 H8 109.431 1.50 -07M C7 C6 H7 109.223 1.50 -07M C7 C6 H8 109.223 1.50 -07M H7 C6 H8 108.464 1.50 -07M C8 C7 C6 120.587 1.50 -07M C8 C7 C12 119.509 1.50 -07M C6 C7 C12 119.904 1.82 -07M C5 C8 C9 120.815 2.12 -07M C5 C8 C7 119.305 2.37 -07M C9 C8 C7 119.880 1.50 -07M S16 C9 C8 121.283 2.83 -07M S16 C9 N10 117.836 3.00 -07M C8 C9 N10 120.881 1.50 -07M C9 N10 C11 117.657 1.76 -07M N10 C11 O15 117.959 3.00 -07M N10 C11 C12 121.888 1.50 -07M O15 C11 C12 120.152 3.00 -07M C7 C12 C11 120.185 1.50 -07M C7 C12 C13 120.610 1.81 -07M C11 C12 C13 119.205 1.50 -07M C12 C13 N14 177.968 1.50 -07M C11 O15 H9 120.000 3.00 -07M C2 S16 C9 120.000 3.00 -07M C22 C17 N18 116.662 1.50 -07M C22 C17 C1 121.263 1.50 -07M N18 C17 C1 122.075 1.50 -07M C17 N18 C19 117.664 1.50 -07M N18 C19 C20 123.334 1.50 -07M N18 C19 H10 118.085 1.50 -07M C20 C19 H10 118.581 1.50 -07M C19 C20 C21 118.163 1.50 -07M C19 C20 H11 120.912 1.50 -07M C21 C20 H11 120.924 1.50 -07M C1 C21 C20 120.522 1.50 -07M C1 C21 H12 119.284 1.50 -07M C20 C21 H12 120.194 1.50 -07M N23 C22 C17 177.968 1.50 +07M C17 C1 C2 121.181 2.77 +07M C17 C1 C21 118.000 1.50 +07M C2 C1 C21 120.819 1.54 +07M C1 C2 S16 110.338 3.00 +07M C1 C2 H1 109.236 2.19 +07M C1 C2 H2 109.236 2.19 +07M S16 C2 H1 109.367 2.17 +07M S16 C2 H2 109.367 2.17 +07M H1 C2 H2 108.282 1.50 +07M O4 C3 C6 110.046 1.50 +07M O4 C3 H3 109.211 1.50 +07M O4 C3 H4 109.211 1.50 +07M C6 C3 H3 110.096 1.50 +07M C6 C3 H4 110.096 1.50 +07M H3 C3 H4 108.469 1.50 +07M C5 O4 C3 110.628 1.50 +07M O4 C5 C8 111.959 2.27 +07M O4 C5 H5 109.121 1.50 +07M O4 C5 H6 109.121 1.50 +07M C8 C5 H5 109.283 1.50 +07M C8 C5 H6 109.283 1.50 +07M H5 C5 H6 107.948 1.50 +07M C3 C6 C7 110.283 1.58 +07M C3 C6 H7 109.434 1.50 +07M C3 C6 H8 109.434 1.50 +07M C7 C6 H7 109.215 1.50 +07M C7 C6 H8 109.215 1.50 +07M H7 C6 H8 108.257 1.50 +07M C8 C7 C6 120.681 1.75 +07M C8 C7 C12 119.885 1.50 +07M C6 C7 C12 119.434 1.50 +07M C5 C8 C9 120.652 3.00 +07M C5 C8 C7 119.470 2.92 +07M C9 C8 C7 119.878 2.55 +07M S16 C9 C8 119.866 3.00 +07M S16 C9 N10 119.277 3.00 +07M C8 C9 N10 120.857 2.73 +07M C9 N10 C11 117.833 2.28 +07M N10 C11 O15 117.730 3.00 +07M N10 C11 C12 121.741 1.50 +07M O15 C11 C12 120.528 3.00 +07M C7 C12 C11 119.806 1.50 +07M C7 C12 C13 119.986 1.50 +07M C11 C12 C13 120.208 1.50 +07M C12 C13 N14 180.000 3.00 +07M C11 O15 H9 110.260 3.00 +07M C2 S16 C9 101.757 1.81 +07M C22 C17 N18 116.855 2.86 +07M C22 C17 C1 121.040 2.34 +07M N18 C17 C1 122.104 2.23 +07M C17 N18 C19 116.904 2.25 +07M N18 C19 C20 123.629 1.50 +07M N18 C19 H10 117.916 1.50 +07M C20 C19 H10 118.455 1.50 +07M C19 C20 C21 118.551 1.50 +07M C19 C20 H11 120.709 1.50 +07M C21 C20 H11 120.740 1.50 +07M C1 C21 C20 120.811 1.50 +07M C1 C21 H12 119.136 1.50 +07M C20 C21 H12 120.053 1.50 +07M N23 C22 C17 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -181,75 +223,100 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -07M sp2_sp3_14 C17 C1 C2 S16 -90.000 10.0 6 -07M const_20 C2 C1 C17 C22 0.000 10.0 2 -07M const_35 C2 C1 C21 C20 180.000 10.0 2 -07M const_16 O15 C11 C12 C13 0.000 10.0 2 -07M sp2_sp2_3 N10 C11 O15 H9 180.000 5.0 2 -07M other_tor_3 N14 C13 C12 C7 90.000 10.0 1 -07M const_22 C22 C17 N18 C19 180.000 10.0 2 -07M other_tor_1 N23 C22 C17 N18 90.000 10.0 1 -07M const_23 C20 C19 N18 C17 0.000 10.0 2 -07M const_25 N18 C19 C20 C21 0.000 10.0 2 -07M const_29 C19 C20 C21 C1 0.000 10.0 2 -07M sp3_sp3_7 C1 C2 S16 C9 180.000 10.0 3 -07M sp3_sp3_1 C6 C3 O4 C5 60.000 10.0 3 -07M sp3_sp3_10 O4 C3 C6 C7 180.000 10.0 3 -07M sp3_sp3_4 C8 C5 O4 C3 -60.000 10.0 3 -07M sp2_sp3_4 C9 C8 C5 O4 180.000 10.0 6 -07M sp2_sp3_7 C8 C7 C6 C3 0.000 10.0 6 -07M const_39 C13 C12 C7 C8 180.000 10.0 2 -07M const_sp2_sp2_1 C6 C7 C8 C5 0.000 5.0 2 -07M const_sp2_sp2_8 C5 C8 C9 S16 0.000 5.0 2 -07M sp2_sp2_1 C8 C9 S16 C2 180.000 5.0 2 -07M const_10 S16 C9 N10 C11 180.000 10.0 2 -07M const_12 O15 C11 N10 C9 180.000 10.0 2 +07M sp2_sp3_1 C17 C1 C2 S16 -90.000 20.0 6 +07M const_0 C2 C1 C17 C22 0.000 0.0 1 +07M const_1 C2 C1 C21 C20 180.000 0.0 1 +07M const_2 O15 C11 C12 C13 0.000 0.0 1 +07M sp2_sp2_1 N10 C11 O15 H9 180.000 5.0 2 +07M const_3 C22 C17 N18 C19 180.000 0.0 1 +07M const_4 C20 C19 N18 C17 0.000 0.0 1 +07M const_5 N18 C19 C20 C21 0.000 0.0 1 +07M const_6 C19 C20 C21 C1 0.000 0.0 1 +07M sp2_sp3_2 C1 C2 S16 C9 180.000 20.0 3 +07M sp3_sp3_1 C6 C3 O4 C5 60.000 10.0 3 +07M sp3_sp3_2 O4 C3 C6 C7 180.000 10.0 3 +07M sp3_sp3_3 C8 C5 O4 C3 -60.000 10.0 3 +07M sp2_sp3_3 C9 C8 C5 O4 180.000 20.0 6 +07M sp2_sp3_4 C8 C7 C6 C3 0.000 20.0 6 +07M const_7 C13 C12 C7 C8 180.000 0.0 1 +07M const_8 C6 C7 C8 C5 0.000 0.0 1 +07M const_9 C5 C8 C9 S16 0.000 0.0 1 +07M sp2_sp2_2 C8 C9 S16 C2 180.000 5.0 2 +07M const_10 S16 C9 N10 C11 180.000 0.0 1 +07M const_11 O15 C11 N10 C9 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -07M plan-1 C1 0.020 -07M plan-1 C17 0.020 -07M plan-1 C19 0.020 -07M plan-1 C2 0.020 -07M plan-1 C20 0.020 -07M plan-1 C21 0.020 -07M plan-1 C22 0.020 -07M plan-1 H10 0.020 -07M plan-1 H11 0.020 -07M plan-1 H12 0.020 -07M plan-1 N18 0.020 -07M plan-2 C11 0.020 -07M plan-2 C12 0.020 -07M plan-2 C13 0.020 -07M plan-2 C5 0.020 -07M plan-2 C6 0.020 -07M plan-2 C7 0.020 -07M plan-2 C8 0.020 -07M plan-2 C9 0.020 -07M plan-2 N10 0.020 -07M plan-2 O15 0.020 -07M plan-2 S16 0.020 +07M plan-1 C1 0.020 +07M plan-1 C17 0.020 +07M plan-1 C19 0.020 +07M plan-1 C2 0.020 +07M plan-1 C20 0.020 +07M plan-1 C21 0.020 +07M plan-1 C22 0.020 +07M plan-1 H10 0.020 +07M plan-1 H11 0.020 +07M plan-1 H12 0.020 +07M plan-1 N18 0.020 +07M plan-2 C11 0.020 +07M plan-2 C12 0.020 +07M plan-2 C13 0.020 +07M plan-2 C5 0.020 +07M plan-2 C6 0.020 +07M plan-2 C7 0.020 +07M plan-2 C8 0.020 +07M plan-2 C9 0.020 +07M plan-2 N10 0.020 +07M plan-2 O15 0.020 +07M plan-2 S16 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +07M ring-1 C1 YES +07M ring-1 C17 YES +07M ring-1 N18 YES +07M ring-1 C19 YES +07M ring-1 C20 YES +07M ring-1 C21 YES +07M ring-2 C7 YES +07M ring-2 C8 YES +07M ring-2 C9 YES +07M ring-2 N10 YES +07M ring-2 C11 YES +07M ring-2 C12 YES +07M ring-3 C3 NO +07M ring-3 O4 NO +07M ring-3 C5 NO +07M ring-3 C6 NO +07M ring-3 C7 NO +07M ring-3 C8 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -07M SMILES ACDLabs 12.01 N#Cc1ncccc1CSc2nc(O)c(C#N)c3c2COCC3 -07M InChI InChI 1.03 InChI=1S/C16H12N4O2S/c17-6-12-11-3-5-22-8-13(11)16(20-15(12)21)23-9-10-2-1-4-19-14(10)7-18/h1-2,4H,3,5,8-9H2,(H,20,21) -07M InChIKey InChI 1.03 RMZOHPFYZBRDJW-UHFFFAOYSA-N -07M SMILES_CANONICAL CACTVS 3.370 Oc1nc(SCc2cccnc2C#N)c3COCCc3c1C#N -07M SMILES CACTVS 3.370 Oc1nc(SCc2cccnc2C#N)c3COCCc3c1C#N -07M SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 c1cc(c(nc1)C#N)CSc2c3c(c(c(n2)O)C#N)CCOC3 -07M SMILES "OpenEye OEToolkits" 1.7.2 c1cc(c(nc1)C#N)CSc2c3c(c(c(n2)O)C#N)CCOC3 +07M SMILES ACDLabs 12.01 "N#Cc1ncccc1CSc2nc(O)c(C#N)c3c2COCC3" +07M InChI InChI 1.03 "InChI=1S/C16H12N4O2S/c17-6-12-11-3-5-22-8-13(11)16(20-15(12)21)23-9-10-2-1-4-19-14(10)7-18/h1-2,4H,3,5,8-9H2,(H,20,21)" +07M InChIKey InChI 1.03 RMZOHPFYZBRDJW-UHFFFAOYSA-N +07M SMILES_CANONICAL CACTVS 3.370 "Oc1nc(SCc2cccnc2C#N)c3COCCc3c1C#N" +07M SMILES CACTVS 3.370 "Oc1nc(SCc2cccnc2C#N)c3COCCc3c1C#N" +07M SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(c(nc1)C#N)CSc2c3c(c(c(n2)O)C#N)CCOC3" +07M SMILES "OpenEye OEToolkits" 1.7.2 "c1cc(c(nc1)C#N)CSc2c3c(c(c(n2)O)C#N)CCOC3" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -07M acedrg 243 "dictionary generator" -07M acedrg_database 11 "data source" -07M rdkit 2017.03.2 "Chemoinformatics tool" -07M refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +07M acedrg 326 "dictionary generator" +07M acedrg_database 12 "data source" +07M rdkit 2023.03.3 "Chemoinformatics tool" +07M servalcat 0.4.120 'optimization tool' diff --git a/0/09B.cif b/0/09B.cif index eb57cdbdb..67f27ea04 100644 --- a/0/09B.cif +++ b/0/09B.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,118 +7,171 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -09B 09B "4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate" NON-POLYMER 43 26 . -# +09B 09B "4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate" NON-POLYMER 44 26 . + data_comp_09B -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -09B C4 C CSP 0 15.956 43.238 41.463 -09B C13 C CR16 0 25.726 37.323 39.808 -09B C14 C CR16 0 26.895 36.915 40.443 -09B C2 C CR16 0 16.144 40.856 40.913 -09B C3 C CR16 0 17.209 41.694 42.898 -09B C12 C CR16 0 24.483 36.901 40.277 -09B C5 C CR16 0 16.616 39.586 41.208 -09B C6 C CR16 0 17.672 40.417 43.177 -09B C15 C CR16 0 26.859 36.083 41.552 -09B C1 C CR6 0 16.442 41.915 41.761 -09B C11 C CR56 0 24.432 36.070 41.386 -09B C8 C CR6 0 17.382 39.355 42.338 -09B C10 C CR56 0 25.620 35.675 42.003 -09B C18 C CR5 0 23.982 34.657 43.232 -09B C24 C C 0 19.753 36.582 42.174 -09B C21 C CH2 0 22.251 36.457 42.711 -09B C20 C CH2 0 22.371 34.547 41.246 -09B C22 C CH1 0 21.173 36.614 41.626 -09B C16 C CT 0 23.268 35.450 42.124 -09B C9 C CH2 0 17.887 37.975 42.649 -09B N7 N NSP 0 15.557 44.297 41.264 -09B N17 N NR5 0 25.321 34.844 43.092 -09B N19 N NT1 0 21.387 35.489 40.703 -09B O23 O O 0 23.444 33.975 44.089 -09B O25 O O 0 19.281 35.639 42.740 -09B O26 O O2 0 19.124 37.729 41.926 -09B H1 H H 0 25.777 37.890 39.054 -09B H2 H H 0 27.727 37.208 40.115 -09B H3 H H 0 15.625 40.996 40.141 -09B H4 H H 0 17.416 42.405 43.479 -09B H5 H H 0 23.690 37.176 39.848 -09B H6 H H 0 16.412 38.869 40.630 -09B H7 H H 0 18.193 40.271 43.950 -09B H8 H H 0 27.645 35.807 41.981 -09B H9 H H 0 22.690 37.324 42.899 -09B H10 H H 0 21.861 36.108 43.552 -09B H11 H H 0 21.929 33.851 41.784 -09B H12 H H 0 22.887 34.125 40.522 -09B H13 H H 0 21.320 37.463 41.138 -09B H14 H H 0 17.214 37.312 42.388 -09B H15 H H 0 18.043 37.891 43.614 -09B H16 H H 0 25.919 34.492 43.612 -09B H17 H H 0 21.696 35.794 39.925 +09B C4 C4 C CSP 0 15.013 42.756 42.247 +09B C13 C13 C CR16 0 26.531 36.907 39.850 +09B C14 C14 C CR16 0 27.429 36.258 40.680 +09B C2 C2 C CR16 0 15.504 40.483 41.483 +09B C3 C3 C CR16 0 16.672 41.362 43.385 +09B C12 C12 C CR16 0 25.164 36.826 40.088 +09B C5 C5 C CR16 0 16.204 39.299 41.610 +09B C6 C6 C CR16 0 17.365 40.172 43.499 +09B C15 C15 C CR16 0 27.000 35.514 41.766 +09B C1 C1 C CR6 0 15.739 41.519 42.373 +09B C11 C11 C CR56 0 24.715 36.088 41.170 +09B C8 C8 C CR6 0 17.140 39.128 42.617 +09B C10 C10 C CR56 0 25.641 35.444 41.991 +09B C18 C18 C CR5 0 23.624 34.915 42.917 +09B C24 C24 C C 0 19.962 36.852 42.005 +09B C21 C21 C CH2 0 22.523 37.063 42.103 +09B C20 C20 C CH2 0 22.408 35.067 40.683 +09B C22 C22 C CH1 0 21.245 37.126 41.249 +09B C16 C16 C CT 0 23.325 35.807 41.691 +09B C9 C9 C CH2 0 17.898 37.837 42.749 +09B N7 N7 N NSP 0 14.436 43.738 42.147 +09B N17 N17 N NH1 0 24.965 34.762 43.012 +09B N19 N19 N NT2 1 21.460 36.104 40.167 +09B O23 O23 O O 0 22.798 34.429 43.677 +09B O25 O25 O O 0 19.722 35.777 42.489 +09B O26 O26 O O 0 19.174 37.938 42.049 +09B H1 H1 H H 0 26.851 37.406 39.117 +09B H2 H2 H H 0 28.351 36.322 40.505 +09B H3 H3 H H 0 14.870 40.583 40.792 +09B H4 H4 H H 0 16.837 42.063 43.994 +09B H5 H5 H H 0 24.555 37.266 39.526 +09B H6 H6 H H 0 16.042 38.595 41.002 +09B H7 H7 H H 0 18.000 40.068 44.190 +09B H8 H8 H H 0 27.607 35.076 42.328 +09B H9 H9 H H 0 22.300 37.027 43.058 +09B H10 H10 H H 0 23.065 37.870 41.966 +09B H11 H11 H H 0 22.932 34.690 39.942 +09B H12 H12 H H 0 21.906 34.347 41.124 +09B H13 H13 H H 0 21.198 38.020 40.842 +09B H14 H14 H H 0 18.058 37.637 43.697 +09B H15 H15 H H 0 17.372 37.098 42.372 +09B H16 H16 H H 0 25.355 34.299 43.630 +09B H17 H17 H H 0 21.806 36.520 39.438 +09B H18 H18 H H 0 20.674 35.724 39.912 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +09B C4 C(C[6a]C[6a]2)(N) +09B C13 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +09B C14 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +09B C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +09B C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +09B C12 C[6a](C[5,6a]C[5,6a]C[5,5])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +09B C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +09B C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +09B C15 C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>,2|H<1>} +09B C1 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +09B C11 C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]3)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<4>,1|O<1>,7|H<1>} +09B C8 C[6a](C[6a]C[6a]H)2(CHHO){1|C<3>,2|H<1>} +09B C10 C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(N[5]C[5]H){1|C<3>,1|O<1>,2|C<4>,2|H<1>} +09B C18 C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O){1|C<4>,1|N<4>,2|C<3>,4|H<1>} +09B C24 C(C[5]C[5]N[5]H)(OC)(O) +09B C21 C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]CH)(H)2{1|N<3>,1|O<1>,2|C<3>,4|H<1>} +09B C20 C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]HH)(H)2{1|N<3>,1|O<1>,3|C<3>,3|H<1>} +09B C22 C[5](C[5]C[5,5]HH)(N[5]C[5]HH)(COO)(H){2|C<3>,2|H<1>} +09B C16 C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]HH)(C[5]N[5]O){3|C<3>,5|H<1>} +09B C9 C(C[6a]C[6a]2)(OC)(H)2 +09B N7 N(CC[6a]) +09B N17 N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|H<1>,2|C<3>,2|C<4>} +09B N19 N[5](C[5]C[5,5]HH)(C[5]C[5]CH)(H)2{2|C<3>,2|H<1>} +09B O23 O(C[5]C[5,5]N[5]) +09B O25 O(CC[5]O) +09B O26 O(CC[6a]HH)(CC[5]O) +09B H1 H(C[6a]C[6a]2) +09B H2 H(C[6a]C[6a]2) +09B H3 H(C[6a]C[6a]2) +09B H4 H(C[6a]C[6a]2) +09B H5 H(C[6a]C[5,6a]C[6a]) +09B H6 H(C[6a]C[6a]2) +09B H7 H(C[6a]C[6a]2) +09B H8 H(C[6a]C[5,6a]C[6a]) +09B H9 H(C[5]C[5,5]C[5]H) +09B H10 H(C[5]C[5,5]C[5]H) +09B H11 H(C[5]C[5,5]N[5]H) +09B H12 H(C[5]C[5,5]N[5]H) +09B H13 H(C[5]C[5]N[5]C) +09B H14 H(CC[6a]HO) +09B H15 H(CC[6a]HO) +09B H16 H(N[5]C[5,6a]C[5]) +09B H17 H(N[5]C[5]2H) +09B H18 H(N[5]C[5]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -09B C22 N19 SINGLE n 1.468 0.0148 1.468 0.0148 -09B C20 N19 SINGLE n 1.468 0.0152 1.468 0.0152 -09B C13 C12 DOUBLE y 1.391 0.0100 1.391 0.0100 -09B C12 C11 SINGLE y 1.383 0.0100 1.383 0.0100 -09B C13 C14 SINGLE y 1.388 0.0124 1.388 0.0124 -09B C21 C22 SINGLE n 1.535 0.0100 1.535 0.0100 -09B C24 C22 SINGLE n 1.519 0.0129 1.519 0.0129 -09B C20 C16 SINGLE n 1.548 0.0128 1.548 0.0128 -09B C21 C16 SINGLE n 1.546 0.0114 1.546 0.0114 -09B C11 C16 SINGLE n 1.512 0.0100 1.512 0.0100 -09B C11 C10 DOUBLE y 1.392 0.0100 1.392 0.0100 -09B C24 O25 DOUBLE n 1.196 0.0100 1.196 0.0100 -09B C24 O26 SINGLE n 1.316 0.0200 1.316 0.0200 -09B C18 C16 SINGLE n 1.538 0.0100 1.538 0.0100 -09B C14 C15 DOUBLE y 1.384 0.0100 1.384 0.0100 -09B C9 O26 SINGLE n 1.451 0.0123 1.451 0.0123 -09B C2 C5 DOUBLE y 1.383 0.0100 1.383 0.0100 -09B C5 C8 SINGLE y 1.381 0.0100 1.381 0.0100 -09B C15 C10 SINGLE y 1.377 0.0100 1.377 0.0100 -09B C10 N17 SINGLE n 1.402 0.0100 1.402 0.0100 -09B C2 C1 SINGLE y 1.386 0.0100 1.386 0.0100 -09B C8 C9 SINGLE n 1.501 0.0101 1.501 0.0101 -09B C18 N17 SINGLE n 1.358 0.0114 1.358 0.0114 -09B C18 O23 DOUBLE n 1.220 0.0106 1.220 0.0106 -09B C6 C8 DOUBLE y 1.381 0.0100 1.381 0.0100 -09B C4 C1 SINGLE n 1.441 0.0112 1.441 0.0112 -09B C3 C1 DOUBLE y 1.386 0.0100 1.386 0.0100 -09B C4 N7 TRIPLE n 1.149 0.0200 1.149 0.0200 -09B C3 C6 SINGLE y 1.383 0.0100 1.383 0.0100 -09B C13 H1 SINGLE n 1.082 0.0130 0.944 0.0193 -09B C14 H2 SINGLE n 1.082 0.0130 0.941 0.0173 -09B C2 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -09B C3 H4 SINGLE n 1.082 0.0130 0.941 0.0168 -09B C12 H5 SINGLE n 1.082 0.0130 0.942 0.0127 -09B C5 H6 SINGLE n 1.082 0.0130 0.943 0.0173 -09B C6 H7 SINGLE n 1.082 0.0130 0.943 0.0173 -09B C15 H8 SINGLE n 1.082 0.0130 0.936 0.0116 -09B C21 H9 SINGLE n 1.089 0.0100 0.990 0.0100 -09B C21 H10 SINGLE n 1.089 0.0100 0.990 0.0100 -09B C20 H11 SINGLE n 1.089 0.0100 0.984 0.0100 -09B C20 H12 SINGLE n 1.089 0.0100 0.984 0.0100 -09B C22 H13 SINGLE n 1.089 0.0100 0.990 0.0121 -09B C9 H14 SINGLE n 1.089 0.0100 0.980 0.0157 -09B C9 H15 SINGLE n 1.089 0.0100 0.980 0.0157 -09B N17 H16 SINGLE n 1.016 0.0100 0.867 0.0125 -09B N19 H17 SINGLE n 1.036 0.0160 0.890 0.0200 +09B C22 N19 SINGLE n 1.498 0.0131 1.498 0.0131 +09B C20 N19 SINGLE n 1.498 0.0127 1.498 0.0127 +09B C13 C12 DOUBLE y 1.390 0.0100 1.390 0.0100 +09B C12 C11 SINGLE y 1.382 0.0100 1.382 0.0100 +09B C13 C14 SINGLE y 1.386 0.0132 1.386 0.0132 +09B C21 C22 SINGLE n 1.532 0.0138 1.532 0.0138 +09B C24 C22 SINGLE n 1.507 0.0119 1.507 0.0119 +09B C20 C16 SINGLE n 1.548 0.0115 1.548 0.0115 +09B C21 C16 SINGLE n 1.541 0.0100 1.541 0.0100 +09B C11 C16 SINGLE n 1.507 0.0100 1.507 0.0100 +09B C11 C10 DOUBLE y 1.395 0.0100 1.395 0.0100 +09B C24 O25 DOUBLE n 1.200 0.0100 1.200 0.0100 +09B C24 O26 SINGLE n 1.337 0.0100 1.337 0.0100 +09B C18 C16 SINGLE n 1.541 0.0102 1.541 0.0102 +09B C14 C15 DOUBLE y 1.385 0.0100 1.385 0.0100 +09B C9 O26 SINGLE n 1.454 0.0135 1.454 0.0135 +09B C2 C5 DOUBLE y 1.382 0.0100 1.382 0.0100 +09B C5 C8 SINGLE y 1.384 0.0100 1.384 0.0100 +09B C15 C10 SINGLE y 1.379 0.0100 1.379 0.0100 +09B C10 N17 SINGLE n 1.403 0.0100 1.403 0.0100 +09B C2 C1 SINGLE y 1.386 0.0113 1.386 0.0113 +09B C8 C9 SINGLE n 1.501 0.0105 1.501 0.0105 +09B C18 N17 SINGLE n 1.354 0.0107 1.354 0.0107 +09B C18 O23 DOUBLE n 1.221 0.0100 1.221 0.0100 +09B C6 C8 DOUBLE y 1.384 0.0100 1.384 0.0100 +09B C4 C1 SINGLE n 1.440 0.0107 1.440 0.0107 +09B C3 C1 DOUBLE y 1.386 0.0113 1.386 0.0113 +09B C4 N7 TRIPLE n 1.143 0.0104 1.143 0.0104 +09B C3 C6 SINGLE y 1.382 0.0100 1.382 0.0100 +09B C13 H1 SINGLE n 1.085 0.0150 0.943 0.0200 +09B C14 H2 SINGLE n 1.085 0.0150 0.941 0.0148 +09B C2 H3 SINGLE n 1.085 0.0150 0.943 0.0163 +09B C3 H4 SINGLE n 1.085 0.0150 0.943 0.0163 +09B C12 H5 SINGLE n 1.085 0.0150 0.939 0.0111 +09B C5 H6 SINGLE n 1.085 0.0150 0.944 0.0143 +09B C6 H7 SINGLE n 1.085 0.0150 0.944 0.0143 +09B C15 H8 SINGLE n 1.085 0.0150 0.936 0.0126 +09B C21 H9 SINGLE n 1.092 0.0100 0.981 0.0101 +09B C21 H10 SINGLE n 1.092 0.0100 0.981 0.0101 +09B C20 H11 SINGLE n 1.092 0.0100 0.982 0.0171 +09B C20 H12 SINGLE n 1.092 0.0100 0.982 0.0171 +09B C22 H13 SINGLE n 1.092 0.0100 0.983 0.0200 +09B C9 H14 SINGLE n 1.092 0.0100 0.981 0.0187 +09B C9 H15 SINGLE n 1.092 0.0100 0.981 0.0187 +09B N17 H16 SINGLE n 1.013 0.0120 0.865 0.0197 +09B N19 H17 SINGLE n 1.018 0.0520 0.908 0.0200 +09B N19 H18 SINGLE n 1.018 0.0520 0.908 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -127,86 +179,90 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -09B C1 C4 N7 177.968 1.50 -09B C12 C13 C14 120.755 1.50 -09B C12 C13 H1 119.726 1.50 -09B C14 C13 H1 119.520 1.50 -09B C13 C14 C15 121.712 1.50 -09B C13 C14 H2 119.272 1.50 -09B C15 C14 H2 119.016 1.50 -09B C5 C2 C1 119.790 1.50 -09B C5 C2 H3 119.842 1.50 -09B C1 C2 H3 120.368 1.50 -09B C1 C3 C6 119.790 1.50 -09B C1 C3 H4 120.368 1.50 -09B C6 C3 H4 119.842 1.50 -09B C13 C12 C11 118.681 1.50 -09B C13 C12 H5 120.703 1.50 -09B C11 C12 H5 120.616 1.50 -09B C2 C5 C8 120.823 1.50 -09B C2 C5 H6 119.576 1.50 -09B C8 C5 H6 119.599 1.50 -09B C8 C6 C3 120.823 1.50 -09B C8 C6 H7 119.599 1.50 -09B C3 C6 H7 119.576 1.50 -09B C14 C15 C10 117.504 1.50 -09B C14 C15 H8 121.408 1.50 -09B C10 C15 H8 121.088 1.50 -09B C2 C1 C4 119.970 1.50 -09B C2 C1 C3 120.060 1.50 -09B C4 C1 C3 119.970 1.50 -09B C12 C11 C16 131.588 1.50 -09B C12 C11 C10 119.152 1.50 -09B C16 C11 C10 109.261 1.50 -09B C5 C8 C9 120.641 1.50 -09B C5 C8 C6 118.718 1.50 -09B C9 C8 C6 120.641 1.50 -09B C11 C10 C15 122.197 1.50 -09B C11 C10 N17 109.525 1.50 -09B C15 C10 N17 128.278 1.50 -09B C16 C18 N17 107.956 1.50 -09B C16 C18 O23 126.181 1.50 -09B N17 C18 O23 125.867 1.50 -09B C22 C24 O25 124.336 1.50 -09B C22 C24 O26 110.714 1.50 -09B O25 C24 O26 124.951 1.50 -09B C22 C21 C16 103.933 1.82 -09B C22 C21 H9 110.828 1.50 -09B C22 C21 H10 110.828 1.50 -09B C16 C21 H9 110.537 1.50 -09B C16 C21 H10 110.537 1.50 -09B H9 C21 H10 108.883 1.55 -09B N19 C20 C16 103.016 1.95 -09B N19 C20 H11 110.320 1.50 -09B N19 C20 H12 110.320 1.50 -09B C16 C20 H11 110.846 1.50 -09B C16 C20 H12 110.846 1.50 -09B H11 C20 H12 108.987 1.50 -09B N19 C22 C21 103.430 2.23 -09B N19 C22 C24 110.800 1.50 -09B N19 C22 H13 109.296 1.50 -09B C21 C22 C24 113.561 2.27 -09B C21 C22 H13 109.744 1.50 -09B C24 C22 H13 109.391 1.50 -09B C20 C16 C21 103.265 2.21 -09B C20 C16 C11 114.226 3.00 -09B C20 C16 C18 112.328 3.00 -09B C21 C16 C11 114.879 1.98 -09B C21 C16 C18 111.021 2.12 -09B C11 C16 C18 101.866 1.50 -09B O26 C9 C8 109.710 2.15 -09B O26 C9 H14 109.674 1.50 -09B O26 C9 H15 109.674 1.50 -09B C8 C9 H14 109.785 1.50 -09B C8 C9 H15 109.785 1.50 -09B H14 C9 H15 108.275 1.50 -09B C10 N17 C18 111.808 1.50 -09B C10 N17 H16 124.022 1.50 -09B C18 N17 H16 124.169 1.50 -09B C22 N19 C20 109.056 3.00 -09B C22 N19 H17 109.307 3.00 -09B C20 N19 H17 107.991 2.32 -09B C24 O26 C9 115.605 1.50 +09B C1 C4 N7 180.000 3.00 +09B C12 C13 C14 120.616 1.50 +09B C12 C13 H1 119.796 1.50 +09B C14 C13 H1 119.587 1.50 +09B C13 C14 C15 121.656 1.50 +09B C13 C14 H2 119.326 1.50 +09B C15 C14 H2 119.018 1.50 +09B C5 C2 C1 119.746 1.50 +09B C5 C2 H3 119.889 1.50 +09B C1 C2 H3 120.366 1.50 +09B C1 C3 C6 119.746 1.50 +09B C1 C3 H4 120.366 1.50 +09B C6 C3 H4 119.889 1.50 +09B C13 C12 C11 118.804 1.50 +09B C13 C12 H5 120.628 1.50 +09B C11 C12 H5 120.568 1.50 +09B C2 C5 C8 120.849 1.50 +09B C2 C5 H6 119.569 1.50 +09B C8 C5 H6 119.583 1.50 +09B C8 C6 C3 120.849 1.50 +09B C8 C6 H7 119.583 1.50 +09B C3 C6 H7 119.569 1.50 +09B C14 C15 C10 117.444 1.50 +09B C14 C15 H8 121.437 1.50 +09B C10 C15 H8 121.120 1.50 +09B C2 C1 C4 119.965 1.50 +09B C2 C1 C3 120.070 1.50 +09B C4 C1 C3 119.965 1.50 +09B C12 C11 C16 131.592 1.50 +09B C12 C11 C10 119.441 1.50 +09B C16 C11 C10 108.967 1.50 +09B C5 C8 C9 120.629 1.98 +09B C5 C8 C6 118.742 1.50 +09B C9 C8 C6 120.629 1.98 +09B C11 C10 C15 122.039 1.50 +09B C11 C10 N17 109.616 1.50 +09B C15 C10 N17 128.344 1.50 +09B C16 C18 N17 108.021 1.50 +09B C16 C18 O23 125.983 1.50 +09B N17 C18 O23 125.996 1.50 +09B C22 C24 O25 122.704 3.00 +09B C22 C24 O26 111.758 1.50 +09B O25 C24 O26 125.537 1.50 +09B C22 C21 C16 105.511 3.00 +09B C22 C21 H9 111.304 1.50 +09B C22 C21 H10 111.304 1.50 +09B C16 C21 H9 110.672 1.50 +09B C16 C21 H10 110.672 1.50 +09B H9 C21 H10 108.893 2.15 +09B N19 C20 C16 103.888 3.00 +09B N19 C20 H11 109.644 2.45 +09B N19 C20 H12 109.644 2.45 +09B C16 C20 H11 110.627 1.50 +09B C16 C20 H12 110.627 1.50 +09B H11 C20 H12 109.110 1.50 +09B N19 C22 C21 104.081 1.50 +09B N19 C22 C24 109.778 1.62 +09B N19 C22 H13 109.477 1.50 +09B C21 C22 C24 113.337 3.00 +09B C21 C22 H13 108.753 2.37 +09B C24 C22 H13 109.266 1.50 +09B C20 C16 C21 103.248 3.00 +09B C20 C16 C11 114.662 3.00 +09B C20 C16 C18 110.620 3.00 +09B C21 C16 C11 114.613 3.00 +09B C21 C16 C18 110.749 2.13 +09B C11 C16 C18 101.979 1.50 +09B O26 C9 C8 109.698 3.00 +09B O26 C9 H14 109.666 1.50 +09B O26 C9 H15 109.666 1.50 +09B C8 C9 H14 109.837 1.50 +09B C8 C9 H15 109.837 1.50 +09B H14 C9 H15 108.266 2.50 +09B C10 N17 C18 111.797 1.50 +09B C10 N17 H16 124.288 1.50 +09B C18 N17 H16 123.914 1.50 +09B C22 N19 C20 107.793 1.50 +09B C22 N19 H17 109.731 3.00 +09B C22 N19 H18 109.731 3.00 +09B C20 N19 H17 110.919 1.50 +09B C20 N19 H18 110.919 1.50 +09B H17 N19 H18 108.287 3.00 +09B C24 O26 C9 116.197 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -217,32 +273,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -09B other_tor_1 N7 C4 C1 C2 90.000 10.0 1 -09B const_sp2_sp2_9 C15 C10 C11 C12 0.000 5.0 2 -09B sp2_sp3_5 C12 C11 C16 C20 -60.000 10.0 6 -09B sp2_sp3_20 C5 C8 C9 O26 -90.000 10.0 6 -09B sp2_sp2_5 C11 C10 N17 C18 0.000 5.0 2 -09B sp2_sp3_11 O23 C18 C16 C20 -60.000 10.0 6 -09B sp2_sp2_3 O23 C18 N17 C10 180.000 5.0 2 -09B sp2_sp3_13 O25 C24 C22 N19 0.000 10.0 6 -09B sp2_sp2_10 O25 C24 O26 C9 0.000 5.0 2 -09B sp3_sp3_2 C16 C21 C22 C24 180.000 10.0 3 -09B sp3_sp3_31 C20 C16 C21 C22 180.000 10.0 3 -09B sp3_sp3_22 C21 C16 C20 N19 -60.000 10.0 3 -09B sp3_sp3_16 C16 C20 N19 C22 60.000 10.0 3 -09B sp3_sp3_12 C24 C22 N19 C20 180.000 10.0 3 -09B sp3_sp3_40 C8 C9 O26 C24 180.000 10.0 3 -09B const_41 C12 C13 C14 C15 0.000 10.0 2 -09B const_sp2_sp2_1 C11 C12 C13 C14 0.000 5.0 2 -09B const_17 C13 C14 C15 C10 0.000 10.0 2 -09B const_21 C1 C2 C5 C8 0.000 10.0 2 -09B const_47 C4 C1 C2 C5 180.000 10.0 2 -09B const_33 C1 C3 C6 C8 0.000 10.0 2 -09B const_39 C4 C1 C3 C6 180.000 10.0 2 -09B const_sp2_sp2_7 C16 C11 C12 C13 180.000 5.0 2 -09B const_26 C2 C5 C8 C9 180.000 10.0 2 -09B const_30 C3 C6 C8 C9 180.000 10.0 2 -09B const_13 C11 C10 C15 C14 0.000 10.0 2 +09B const_0 C15 C10 C11 C12 0.000 0.0 1 +09B sp2_sp3_1 C12 C11 C16 C20 -60.000 20.0 6 +09B sp2_sp3_2 C5 C8 C9 O26 -90.000 20.0 6 +09B sp2_sp2_1 C11 C10 N17 C18 0.000 5.0 1 +09B sp2_sp3_3 O23 C18 C16 C20 -60.000 20.0 6 +09B sp2_sp2_2 O23 C18 N17 C10 180.000 5.0 1 +09B sp2_sp3_4 O25 C24 C22 N19 0.000 20.0 6 +09B sp2_sp2_3 O25 C24 O26 C9 0.000 5.0 2 +09B sp3_sp3_1 C16 C21 C22 C24 180.000 10.0 3 +09B sp3_sp3_2 C20 C16 C21 C22 180.000 10.0 3 +09B sp3_sp3_3 C21 C16 C20 N19 -60.000 10.0 3 +09B sp3_sp3_4 C16 C20 N19 C22 60.000 10.0 3 +09B sp3_sp3_5 C24 C22 N19 C20 180.000 10.0 3 +09B sp2_sp3_5 C8 C9 O26 C24 180.000 20.0 3 +09B const_1 C12 C13 C14 C15 0.000 0.0 1 +09B const_2 C11 C12 C13 C14 0.000 0.0 1 +09B const_3 C13 C14 C15 C10 0.000 0.0 1 +09B const_4 C1 C2 C5 C8 0.000 0.0 1 +09B const_5 C4 C1 C2 C5 180.000 0.0 1 +09B const_6 C1 C3 C6 C8 0.000 0.0 1 +09B const_7 C4 C1 C3 C6 180.000 0.0 1 +09B const_8 C16 C11 C12 C13 180.000 0.0 1 +09B const_9 C2 C5 C8 C9 180.000 0.0 1 +09B const_10 C3 C6 C8 C9 180.000 0.0 1 +09B const_11 C11 C10 C15 C14 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -251,69 +307,99 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -09B chir_1 C22 N19 C24 C21 negative -09B chir_2 C16 C18 C20 C11 positive -09B chir_3 N19 C22 C20 H17 both +09B chir_1 C22 N19 C24 C21 negative +09B chir_2 C16 C18 C20 C11 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -09B plan-1 C10 0.020 -09B plan-1 C11 0.020 -09B plan-1 C12 0.020 -09B plan-1 C13 0.020 -09B plan-1 C14 0.020 -09B plan-1 C15 0.020 -09B plan-1 C16 0.020 -09B plan-1 H1 0.020 -09B plan-1 H2 0.020 -09B plan-1 H5 0.020 -09B plan-1 H8 0.020 -09B plan-1 N17 0.020 -09B plan-2 C1 0.020 -09B plan-2 C2 0.020 -09B plan-2 C3 0.020 -09B plan-2 C4 0.020 -09B plan-2 C5 0.020 -09B plan-2 C6 0.020 -09B plan-2 C8 0.020 -09B plan-2 C9 0.020 -09B plan-2 H3 0.020 -09B plan-2 H4 0.020 -09B plan-2 H6 0.020 -09B plan-2 H7 0.020 -09B plan-3 C16 0.020 -09B plan-3 C18 0.020 -09B plan-3 N17 0.020 -09B plan-3 O23 0.020 -09B plan-4 C22 0.020 -09B plan-4 C24 0.020 -09B plan-4 O25 0.020 -09B plan-4 O26 0.020 -09B plan-5 C10 0.020 -09B plan-5 C18 0.020 -09B plan-5 H16 0.020 -09B plan-5 N17 0.020 +09B plan-1 C10 0.020 +09B plan-1 C11 0.020 +09B plan-1 C12 0.020 +09B plan-1 C13 0.020 +09B plan-1 C14 0.020 +09B plan-1 C15 0.020 +09B plan-1 C16 0.020 +09B plan-1 H1 0.020 +09B plan-1 H2 0.020 +09B plan-1 H5 0.020 +09B plan-1 H8 0.020 +09B plan-1 N17 0.020 +09B plan-2 C1 0.020 +09B plan-2 C2 0.020 +09B plan-2 C3 0.020 +09B plan-2 C4 0.020 +09B plan-2 C5 0.020 +09B plan-2 C6 0.020 +09B plan-2 C8 0.020 +09B plan-2 C9 0.020 +09B plan-2 H3 0.020 +09B plan-2 H4 0.020 +09B plan-2 H6 0.020 +09B plan-2 H7 0.020 +09B plan-3 C16 0.020 +09B plan-3 C18 0.020 +09B plan-3 N17 0.020 +09B plan-3 O23 0.020 +09B plan-4 C22 0.020 +09B plan-4 C24 0.020 +09B plan-4 O25 0.020 +09B plan-4 O26 0.020 +09B plan-5 C10 0.020 +09B plan-5 C18 0.020 +09B plan-5 H16 0.020 +09B plan-5 N17 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +09B ring-1 C11 NO +09B ring-1 C10 NO +09B ring-1 C18 NO +09B ring-1 C16 NO +09B ring-1 N17 NO +09B ring-2 C13 YES +09B ring-2 C14 YES +09B ring-2 C12 YES +09B ring-2 C15 YES +09B ring-2 C11 YES +09B ring-2 C10 YES +09B ring-3 C2 YES +09B ring-3 C3 YES +09B ring-3 C5 YES +09B ring-3 C6 YES +09B ring-3 C1 YES +09B ring-3 C8 YES +09B ring-4 C21 NO +09B ring-4 C20 NO +09B ring-4 C22 NO +09B ring-4 C16 NO +09B ring-4 N19 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -09B SMILES ACDLabs 12.01 N#Cc1ccc(cc1)COC(=O)C4NCC2(c3c(NC2=O)cccc3)C4 -09B InChI InChI 1.03 InChI=1S/C20H17N3O3/c21-10-13-5-7-14(8-6-13)11-26-18(24)17-9-20(12-22-17)15-3-1-2-4-16(15)23-19(20)25/h1-8,17,22H,9,11-12H2,(H,23,25)/t17-,20-/m1/s1 -09B InChIKey InChI 1.03 QVGGPTMZUCXDDT-YLJYHZDGSA-N -09B SMILES_CANONICAL CACTVS 3.370 O=C1Nc2ccccc2[C@@]13CN[C@H](C3)C(=O)OCc4ccc(cc4)C#N -09B SMILES CACTVS 3.370 O=C1Nc2ccccc2[C]13CN[CH](C3)C(=O)OCc4ccc(cc4)C#N -09B SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 c1ccc2c(c1)[C@]3(C[C@@H](NC3)C(=O)OCc4ccc(cc4)C#N)C(=O)N2 -09B SMILES "OpenEye OEToolkits" 1.7.2 c1ccc2c(c1)C3(CC(NC3)C(=O)OCc4ccc(cc4)C#N)C(=O)N2 +09B SMILES ACDLabs 12.01 "N#Cc1ccc(cc1)COC(=O)C4NCC2(c3c(NC2=O)cccc3)C4" +09B InChI InChI 1.03 "InChI=1S/C20H17N3O3/c21-10-13-5-7-14(8-6-13)11-26-18(24)17-9-20(12-22-17)15-3-1-2-4-16(15)23-19(20)25/h1-8,17,22H,9,11-12H2,(H,23,25)/t17-,20-/m1/s1" +09B InChIKey InChI 1.03 QVGGPTMZUCXDDT-YLJYHZDGSA-N +09B SMILES_CANONICAL CACTVS 3.370 "O=C1Nc2ccccc2[C@@]13CN[C@H](C3)C(=O)OCc4ccc(cc4)C#N" +09B SMILES CACTVS 3.370 "O=C1Nc2ccccc2[C]13CN[CH](C3)C(=O)OCc4ccc(cc4)C#N" +09B SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)[C@]3(C[C@@H](NC3)C(=O)OCc4ccc(cc4)C#N)C(=O)N2" +09B SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)C3(CC(NC3)C(=O)OCc4ccc(cc4)C#N)C(=O)N2" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -09B acedrg 243 "dictionary generator" -09B acedrg_database 11 "data source" -09B rdkit 2017.03.2 "Chemoinformatics tool" -09B refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +09B acedrg 326 "dictionary generator" +09B acedrg_database 12 "data source" +09B rdkit 2023.03.3 "Chemoinformatics tool" +09B servalcat 0.4.120 'optimization tool' diff --git a/0/09F.cif b/0/09F.cif index f60706faf..f6dabbf04 100644 --- a/0/09F.cif +++ b/0/09F.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,124 +7,180 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -09F 09F "1-cyanocyclohexyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate" NON-POLYMER 46 25 . -# +09F 09F "1-cyanocyclohexyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate" NON-POLYMER 47 25 . + data_comp_09F -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -09F C24 C CSP 0 17.987 36.403 44.012 -09F C5 C CR16 0 26.168 37.378 39.768 -09F C8 C CR16 0 27.111 36.990 40.716 -09F C3 C CR16 0 24.810 37.155 39.991 -09F C6 C CR16 0 26.732 36.375 41.899 -09F C1 C CR56 0 24.417 36.541 41.171 -09F C17 C CR56 0 25.383 36.162 42.103 -09F C14 C CR5 0 23.406 35.513 43.048 -09F C9 C C 0 19.582 36.902 41.530 -09F C21 C CH2 0 16.901 32.894 43.707 -09F C20 C CH2 0 17.941 33.399 44.689 -09F C22 C CH2 0 16.311 34.041 42.908 -09F C19 C CH2 0 19.040 34.182 43.984 -09F C23 C CH2 0 17.387 34.837 42.182 -09F C4 C CH2 0 22.086 37.364 41.897 -09F C13 C CH2 0 22.284 35.181 40.780 -09F C7 C CH1 0 20.939 37.171 40.891 -09F C18 C CT 0 18.505 35.334 43.117 -09F C2 C CT 0 23.050 36.165 41.699 -09F N25 N NSP 0 17.603 37.268 44.664 -09F N16 N NR5 0 24.754 35.567 43.204 -09F N10 N NT1 0 21.350 36.040 40.049 -09F O15 O O 0 22.616 35.030 43.842 -09F O12 O O 0 18.616 37.591 41.339 -09F O11 O O2 0 19.643 35.798 42.314 -09F H1 H H 0 26.452 37.795 38.970 -09F H2 H H 0 28.024 37.148 40.551 -09F H3 H H 0 24.170 37.416 39.351 -09F H4 H H 0 27.365 36.114 42.538 -09F H5 H H 0 17.316 32.249 43.095 -09F H6 H H 0 16.186 32.434 44.196 -09F H7 H H 0 17.506 33.972 45.359 -09F H8 H H 0 18.340 32.634 45.160 -09F H9 H H 0 15.815 34.636 43.513 -09F H10 H H 0 15.675 33.682 42.250 -09F H11 H H 0 19.565 33.561 43.399 -09F H12 H H 0 19.667 34.561 44.668 -09F H13 H H 0 16.963 35.625 41.737 -09F H14 H H 0 17.797 34.265 41.469 -09F H15 H H 0 22.557 38.217 41.722 -09F H16 H H 0 21.740 37.384 42.825 -09F H17 H H 0 21.795 34.508 41.306 -09F H18 H H 0 22.895 34.725 40.157 -09F H19 H H 0 20.867 37.979 40.323 -09F H20 H H 0 25.175 35.268 43.901 -09F H21 H H 0 21.762 36.343 39.320 +09F C24 C24 C CSP 0 17.896 36.381 44.028 +09F C5 C5 C CR16 0 26.255 37.356 39.824 +09F C8 C8 C CR16 0 27.148 36.961 40.805 +09F C3 C3 C CR16 0 24.891 37.141 39.983 +09F C6 C6 C CR16 0 26.717 36.344 41.967 +09F C1 C1 C CR56 0 24.439 36.527 41.138 +09F C17 C17 C CR56 0 25.361 36.138 42.111 +09F C14 C14 C CR5 0 23.346 35.507 42.978 +09F C9 C9 C C 0 19.552 36.900 41.564 +09F C21 C21 C CH2 0 16.962 32.780 43.826 +09F C20 C20 C CH2 0 18.025 33.338 44.778 +09F C22 C22 C CH2 0 16.295 33.878 42.976 +09F C19 C19 C CH2 0 19.059 34.204 44.042 +09F C23 C23 C CH2 0 17.330 34.744 42.242 +09F C4 C4 C CH2 0 22.086 37.354 41.762 +09F C13 C13 C CH2 0 22.308 35.164 40.677 +09F C7 C7 C CH1 0 20.868 37.129 40.847 +09F C18 C18 C CT 0 18.440 35.306 43.158 +09F C2 C2 C CT 0 23.052 36.157 41.607 +09F N25 N25 N NSP 0 17.480 37.206 44.695 +09F N16 N16 N NH1 0 24.683 35.541 43.184 +09F N10 N10 N NT2 1 21.232 35.947 39.989 +09F O15 O15 O O 0 22.520 35.043 43.751 +09F O12 O12 O O 0 18.637 37.664 41.416 +09F O11 O11 O O 0 19.562 35.794 42.331 +09F H1 H1 H H 0 26.576 37.774 39.042 +09F H2 H2 H H 0 28.068 37.113 40.682 +09F H3 H3 H H 0 24.285 37.409 39.318 +09F H4 H4 H H 0 27.320 36.077 42.631 +09F H5 H5 H H 0 17.378 32.119 43.231 +09F H6 H6 H H 0 16.273 32.318 44.351 +09F H7 H7 H H 0 17.591 33.872 45.466 +09F H8 H8 H H 0 18.481 32.599 45.217 +09F H9 H9 H H 0 15.704 33.463 42.324 +09F H10 H10 H H 0 15.753 34.445 43.552 +09F H11 H11 H H 0 19.649 34.625 44.702 +09F H12 H12 H H 0 19.614 33.625 43.478 +09F H13 H13 H H 0 17.749 34.210 41.535 +09F H14 H14 H H 0 16.870 35.494 41.812 +09F H15 H15 H H 0 21.802 37.443 42.697 +09F H16 H16 H H 0 22.542 38.188 41.523 +09F H17 H17 H H 0 22.920 34.784 40.009 +09F H18 H18 H H 0 21.901 34.433 41.193 +09F H19 H19 H H 0 20.782 37.924 40.274 +09F H20 H20 H H 0 25.071 35.231 43.892 +09F H21 H21 H H 0 21.524 36.253 39.186 +09F H22 H22 H H 0 20.507 35.423 39.827 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +09F C24 C(C[6]C[6]2O)(N) +09F C5 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +09F C8 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +09F C3 C[6a](C[5,6a]C[5,6a]C[5,5])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +09F C6 C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>,2|H<1>} +09F C1 C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]3)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<4>,1|O<1>,7|H<1>} +09F C17 C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(N[5]C[5]H){1|C<3>,1|O<1>,2|C<4>,2|H<1>} +09F C14 C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O){1|C<4>,1|N<4>,2|C<3>,4|H<1>} +09F C9 C(C[5]C[5]N[5]H)(OC[6])(O) +09F C21 C[6](C[6]C[6]HH)2(H)2{1|C<4>,4|H<1>} +09F C20 C[6](C[6]C[6]HH)2(H)2{1|C<2>,1|C<4>,1|O<2>,2|H<1>} +09F C22 C[6](C[6]C[6]HH)2(H)2{1|C<2>,1|C<4>,1|O<2>,2|H<1>} +09F C19 C[6](C[6]C[6]CO)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>} +09F C23 C[6](C[6]C[6]CO)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>} +09F C4 C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]CH)(H)2{1|N<3>,1|O<1>,2|C<3>,4|H<1>} +09F C13 C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]HH)(H)2{1|N<3>,1|O<1>,3|C<3>,3|H<1>} +09F C7 C[5](C[5]C[5,5]HH)(N[5]C[5]HH)(COO)(H){2|C<3>,2|H<1>} +09F C18 C[6](C[6]C[6]HH)2(CN)(OC){1|C<4>,4|H<1>} +09F C2 C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]HH)(C[5]N[5]O){3|C<3>,5|H<1>} +09F N25 N(CC[6]) +09F N16 N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|H<1>,2|C<3>,2|C<4>} +09F N10 N[5](C[5]C[5,5]HH)(C[5]C[5]CH)(H)2{2|C<3>,2|H<1>} +09F O15 O(C[5]C[5,5]N[5]) +09F O12 O(CC[5]O) +09F O11 O(C[6]C[6]2C)(CC[5]O) +09F H1 H(C[6a]C[6a]2) +09F H2 H(C[6a]C[6a]2) +09F H3 H(C[6a]C[5,6a]C[6a]) +09F H4 H(C[6a]C[5,6a]C[6a]) +09F H5 H(C[6]C[6]2H) +09F H6 H(C[6]C[6]2H) +09F H7 H(C[6]C[6]2H) +09F H8 H(C[6]C[6]2H) +09F H9 H(C[6]C[6]2H) +09F H10 H(C[6]C[6]2H) +09F H11 H(C[6]C[6]2H) +09F H12 H(C[6]C[6]2H) +09F H13 H(C[6]C[6]2H) +09F H14 H(C[6]C[6]2H) +09F H15 H(C[5]C[5,5]C[5]H) +09F H16 H(C[5]C[5,5]C[5]H) +09F H17 H(C[5]C[5,5]N[5]H) +09F H18 H(C[5]C[5,5]N[5]H) +09F H19 H(C[5]C[5]N[5]C) +09F H20 H(N[5]C[5,6a]C[5]) +09F H21 H(N[5]C[5]2H) +09F H22 H(N[5]C[5]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -09F C7 N10 SINGLE n 1.468 0.0148 1.468 0.0148 -09F C13 N10 SINGLE n 1.468 0.0152 1.468 0.0152 -09F C5 C3 DOUBLE y 1.391 0.0100 1.391 0.0100 -09F C3 C1 SINGLE y 1.383 0.0100 1.383 0.0100 -09F C5 C8 SINGLE y 1.388 0.0124 1.388 0.0124 -09F C4 C7 SINGLE n 1.535 0.0100 1.535 0.0100 -09F C9 C7 SINGLE n 1.519 0.0129 1.519 0.0129 -09F C13 C2 SINGLE n 1.548 0.0128 1.548 0.0128 -09F C4 C2 SINGLE n 1.546 0.0114 1.546 0.0114 -09F C1 C2 SINGLE n 1.512 0.0100 1.512 0.0100 -09F C1 C17 DOUBLE y 1.392 0.0100 1.392 0.0100 -09F C14 C2 SINGLE n 1.538 0.0100 1.538 0.0100 -09F C8 C6 DOUBLE y 1.384 0.0100 1.384 0.0100 -09F C9 O11 SINGLE n 1.336 0.0156 1.336 0.0156 -09F C9 O12 DOUBLE n 1.200 0.0102 1.200 0.0102 -09F C18 O11 SINGLE n 1.450 0.0155 1.450 0.0155 -09F C23 C18 SINGLE n 1.534 0.0100 1.534 0.0100 -09F C22 C23 SINGLE n 1.520 0.0100 1.520 0.0100 -09F C6 C17 SINGLE y 1.377 0.0100 1.377 0.0100 -09F C17 N16 SINGLE n 1.402 0.0100 1.402 0.0100 -09F C19 C18 SINGLE n 1.534 0.0100 1.534 0.0100 -09F C24 C18 SINGLE n 1.484 0.0109 1.484 0.0109 -09F C14 N16 SINGLE n 1.358 0.0114 1.358 0.0114 -09F C14 O15 DOUBLE n 1.220 0.0106 1.220 0.0106 -09F C20 C19 SINGLE n 1.520 0.0100 1.520 0.0100 -09F C21 C22 SINGLE n 1.516 0.0136 1.516 0.0136 -09F C21 C20 SINGLE n 1.516 0.0136 1.516 0.0136 -09F C24 N25 TRIPLE n 1.149 0.0200 1.149 0.0200 -09F C5 H1 SINGLE n 1.082 0.0130 0.944 0.0193 -09F C8 H2 SINGLE n 1.082 0.0130 0.941 0.0173 -09F C3 H3 SINGLE n 1.082 0.0130 0.942 0.0127 -09F C6 H4 SINGLE n 1.082 0.0130 0.936 0.0116 -09F C21 H5 SINGLE n 1.089 0.0100 0.981 0.0138 -09F C21 H6 SINGLE n 1.089 0.0100 0.981 0.0138 -09F C20 H7 SINGLE n 1.089 0.0100 0.983 0.0100 -09F C20 H8 SINGLE n 1.089 0.0100 0.983 0.0100 -09F C22 H9 SINGLE n 1.089 0.0100 0.983 0.0100 -09F C22 H10 SINGLE n 1.089 0.0100 0.983 0.0100 -09F C19 H11 SINGLE n 1.089 0.0100 1.002 0.0200 -09F C19 H12 SINGLE n 1.089 0.0100 1.002 0.0200 -09F C23 H13 SINGLE n 1.089 0.0100 1.002 0.0200 -09F C23 H14 SINGLE n 1.089 0.0100 1.002 0.0200 -09F C4 H15 SINGLE n 1.089 0.0100 0.990 0.0100 -09F C4 H16 SINGLE n 1.089 0.0100 0.990 0.0100 -09F C13 H17 SINGLE n 1.089 0.0100 0.984 0.0100 -09F C13 H18 SINGLE n 1.089 0.0100 0.984 0.0100 -09F C7 H19 SINGLE n 1.089 0.0100 0.990 0.0121 -09F N16 H20 SINGLE n 1.016 0.0100 0.867 0.0125 -09F N10 H21 SINGLE n 1.036 0.0160 0.890 0.0200 +09F C7 N10 SINGLE n 1.498 0.0131 1.498 0.0131 +09F C13 N10 SINGLE n 1.498 0.0127 1.498 0.0127 +09F C5 C3 DOUBLE y 1.390 0.0100 1.390 0.0100 +09F C3 C1 SINGLE y 1.382 0.0100 1.382 0.0100 +09F C5 C8 SINGLE y 1.386 0.0132 1.386 0.0132 +09F C4 C7 SINGLE n 1.532 0.0138 1.532 0.0138 +09F C9 C7 SINGLE n 1.507 0.0119 1.507 0.0119 +09F C13 C2 SINGLE n 1.548 0.0115 1.548 0.0115 +09F C4 C2 SINGLE n 1.541 0.0100 1.541 0.0100 +09F C1 C2 SINGLE n 1.507 0.0100 1.507 0.0100 +09F C1 C17 DOUBLE y 1.395 0.0100 1.395 0.0100 +09F C14 C2 SINGLE n 1.541 0.0102 1.541 0.0102 +09F C8 C6 DOUBLE y 1.385 0.0100 1.385 0.0100 +09F C9 O11 SINGLE n 1.337 0.0100 1.337 0.0100 +09F C9 O12 DOUBLE n 1.200 0.0100 1.200 0.0100 +09F C18 O11 SINGLE n 1.444 0.0200 1.444 0.0200 +09F C23 C18 SINGLE n 1.534 0.0100 1.534 0.0100 +09F C22 C23 SINGLE n 1.530 0.0100 1.530 0.0100 +09F C6 C17 SINGLE y 1.379 0.0100 1.379 0.0100 +09F C17 N16 SINGLE n 1.403 0.0100 1.403 0.0100 +09F C19 C18 SINGLE n 1.534 0.0100 1.534 0.0100 +09F C24 C18 SINGLE n 1.481 0.0102 1.481 0.0102 +09F C14 N16 SINGLE n 1.354 0.0107 1.354 0.0107 +09F C14 O15 DOUBLE n 1.221 0.0100 1.221 0.0100 +09F C20 C19 SINGLE n 1.530 0.0100 1.530 0.0100 +09F C21 C22 SINGLE n 1.524 0.0200 1.524 0.0200 +09F C21 C20 SINGLE n 1.515 0.0198 1.515 0.0198 +09F C24 N25 TRIPLE n 1.139 0.0100 1.139 0.0100 +09F C5 H1 SINGLE n 1.085 0.0150 0.943 0.0200 +09F C8 H2 SINGLE n 1.085 0.0150 0.941 0.0148 +09F C3 H3 SINGLE n 1.085 0.0150 0.939 0.0111 +09F C6 H4 SINGLE n 1.085 0.0150 0.936 0.0126 +09F C21 H5 SINGLE n 1.092 0.0100 0.982 0.0143 +09F C21 H6 SINGLE n 1.092 0.0100 0.982 0.0143 +09F C20 H7 SINGLE n 1.092 0.0100 0.973 0.0140 +09F C20 H8 SINGLE n 1.092 0.0100 0.973 0.0140 +09F C22 H9 SINGLE n 1.092 0.0100 0.973 0.0140 +09F C22 H10 SINGLE n 1.092 0.0100 0.973 0.0140 +09F C19 H11 SINGLE n 1.092 0.0100 0.980 0.0200 +09F C19 H12 SINGLE n 1.092 0.0100 0.980 0.0200 +09F C23 H13 SINGLE n 1.092 0.0100 0.980 0.0200 +09F C23 H14 SINGLE n 1.092 0.0100 0.980 0.0200 +09F C4 H15 SINGLE n 1.092 0.0100 0.981 0.0101 +09F C4 H16 SINGLE n 1.092 0.0100 0.981 0.0101 +09F C13 H17 SINGLE n 1.092 0.0100 0.982 0.0171 +09F C13 H18 SINGLE n 1.092 0.0100 0.982 0.0171 +09F C7 H19 SINGLE n 1.092 0.0100 0.983 0.0200 +09F N16 H20 SINGLE n 1.013 0.0120 0.865 0.0197 +09F N10 H21 SINGLE n 1.018 0.0520 0.908 0.0200 +09F N10 H22 SINGLE n 1.018 0.0520 0.908 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -133,98 +188,102 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -09F C18 C24 N25 177.116 1.87 -09F C3 C5 C8 120.755 1.50 -09F C3 C5 H1 119.726 1.50 -09F C8 C5 H1 119.520 1.50 -09F C5 C8 C6 121.712 1.50 -09F C5 C8 H2 119.272 1.50 -09F C6 C8 H2 119.016 1.50 -09F C5 C3 C1 118.681 1.50 -09F C5 C3 H3 120.703 1.50 -09F C1 C3 H3 120.616 1.50 -09F C8 C6 C17 117.504 1.50 -09F C8 C6 H4 121.408 1.50 -09F C17 C6 H4 121.088 1.50 -09F C3 C1 C2 131.588 1.50 -09F C3 C1 C17 119.152 1.50 -09F C2 C1 C17 109.261 1.50 -09F C1 C17 C6 122.197 1.50 -09F C1 C17 N16 109.525 1.50 -09F C6 C17 N16 128.278 1.50 -09F C2 C14 N16 107.956 1.50 -09F C2 C14 O15 126.181 1.50 -09F N16 C14 O15 125.867 1.50 -09F C7 C9 O11 110.718 1.50 -09F C7 C9 O12 124.383 1.50 -09F O11 C9 O12 124.899 1.50 -09F C22 C21 C20 111.038 1.50 -09F C22 C21 H5 109.386 1.50 -09F C22 C21 H6 109.386 1.50 -09F C20 C21 H5 109.386 1.50 -09F C20 C21 H6 109.386 1.50 -09F H5 C21 H6 108.036 1.50 -09F C19 C20 C21 111.300 1.50 -09F C19 C20 H7 109.417 1.50 -09F C19 C20 H8 109.417 1.50 -09F C21 C20 H7 109.386 1.50 -09F C21 C20 H8 109.386 1.50 -09F H7 C20 H8 108.036 1.50 -09F C23 C22 C21 111.300 1.50 -09F C23 C22 H9 109.417 1.50 -09F C23 C22 H10 109.417 1.50 -09F C21 C22 H9 109.386 1.50 -09F C21 C22 H10 109.386 1.50 -09F H9 C22 H10 108.036 1.50 -09F C18 C19 C20 111.486 1.50 -09F C18 C19 H11 108.517 1.50 -09F C18 C19 H12 108.517 1.50 -09F C20 C19 H11 109.231 1.50 -09F C20 C19 H12 109.231 1.50 -09F H11 C19 H12 107.751 1.50 -09F C18 C23 C22 111.486 1.50 -09F C18 C23 H13 108.517 1.50 -09F C18 C23 H14 108.517 1.50 -09F C22 C23 H13 109.231 1.50 -09F C22 C23 H14 109.231 1.50 -09F H13 C23 H14 107.751 1.50 -09F C7 C4 C2 103.933 1.82 -09F C7 C4 H15 110.828 1.50 -09F C7 C4 H16 110.828 1.50 -09F C2 C4 H15 110.537 1.50 -09F C2 C4 H16 110.537 1.50 -09F H15 C4 H16 108.883 1.55 -09F N10 C13 C2 103.016 1.95 -09F N10 C13 H17 110.320 1.50 -09F N10 C13 H18 110.320 1.50 -09F C2 C13 H17 110.846 1.50 -09F C2 C13 H18 110.846 1.50 -09F H17 C13 H18 108.987 1.50 -09F N10 C7 C4 103.430 2.23 -09F N10 C7 C9 110.800 1.50 -09F N10 C7 H19 109.296 1.50 -09F C4 C7 C9 113.561 2.27 -09F C4 C7 H19 109.744 1.50 -09F C9 C7 H19 109.391 1.50 -09F O11 C18 C23 108.078 1.99 -09F O11 C18 C19 108.078 1.99 -09F O11 C18 C24 108.982 2.23 -09F C23 C18 C19 109.839 1.50 -09F C23 C18 C24 108.355 2.14 -09F C19 C18 C24 108.355 2.14 -09F C13 C2 C4 103.265 2.21 -09F C13 C2 C1 114.226 3.00 -09F C13 C2 C14 112.328 3.00 -09F C4 C2 C1 114.879 1.98 -09F C4 C2 C14 111.021 2.12 -09F C1 C2 C14 101.866 1.50 -09F C17 N16 C14 111.808 1.50 -09F C17 N16 H20 124.022 1.50 -09F C14 N16 H20 124.169 1.50 -09F C7 N10 C13 109.056 3.00 -09F C7 N10 H21 109.307 3.00 -09F C13 N10 H21 107.991 2.32 -09F C9 O11 C18 117.637 1.50 +09F C18 C24 N25 180.000 3.00 +09F C3 C5 C8 120.616 1.50 +09F C3 C5 H1 119.796 1.50 +09F C8 C5 H1 119.587 1.50 +09F C5 C8 C6 121.656 1.50 +09F C5 C8 H2 119.326 1.50 +09F C6 C8 H2 119.018 1.50 +09F C5 C3 C1 118.804 1.50 +09F C5 C3 H3 120.628 1.50 +09F C1 C3 H3 120.568 1.50 +09F C8 C6 C17 117.444 1.50 +09F C8 C6 H4 121.437 1.50 +09F C17 C6 H4 121.120 1.50 +09F C3 C1 C2 131.592 1.50 +09F C3 C1 C17 119.441 1.50 +09F C2 C1 C17 108.967 1.50 +09F C1 C17 C6 122.039 1.50 +09F C1 C17 N16 109.616 1.50 +09F C6 C17 N16 128.344 1.50 +09F C2 C14 N16 108.021 1.50 +09F C2 C14 O15 125.983 1.50 +09F N16 C14 O15 125.996 1.50 +09F C7 C9 O11 111.904 1.50 +09F C7 C9 O12 122.850 3.00 +09F O11 C9 O12 125.246 1.50 +09F C22 C21 C20 111.147 2.99 +09F C22 C21 H5 109.360 1.50 +09F C22 C21 H6 109.360 1.50 +09F C20 C21 H5 109.360 1.50 +09F C20 C21 H6 109.360 1.50 +09F H5 C21 H6 108.037 1.50 +09F C19 C20 C21 111.235 1.50 +09F C19 C20 H7 109.422 1.50 +09F C19 C20 H8 109.422 1.50 +09F C21 C20 H7 109.360 1.50 +09F C21 C20 H8 109.360 1.50 +09F H7 C20 H8 108.037 1.50 +09F C23 C22 C21 111.235 1.50 +09F C23 C22 H9 109.422 1.50 +09F C23 C22 H10 109.422 1.50 +09F C21 C22 H9 109.360 1.50 +09F C21 C22 H10 109.360 1.50 +09F H9 C22 H10 108.037 1.50 +09F C18 C19 C20 111.934 1.50 +09F C18 C19 H11 108.856 1.50 +09F C18 C19 H12 108.856 1.50 +09F C20 C19 H11 109.170 1.50 +09F C20 C19 H12 109.170 1.50 +09F H11 C19 H12 107.787 1.50 +09F C18 C23 C22 111.934 1.50 +09F C18 C23 H13 108.856 1.50 +09F C18 C23 H14 108.856 1.50 +09F C22 C23 H13 109.170 1.50 +09F C22 C23 H14 109.170 1.50 +09F H13 C23 H14 107.787 1.50 +09F C7 C4 C2 105.511 3.00 +09F C7 C4 H15 111.304 1.50 +09F C7 C4 H16 111.304 1.50 +09F C2 C4 H15 110.672 1.50 +09F C2 C4 H16 110.672 1.50 +09F H15 C4 H16 108.893 2.15 +09F N10 C13 C2 103.888 3.00 +09F N10 C13 H17 109.644 2.45 +09F N10 C13 H18 109.644 2.45 +09F C2 C13 H17 110.627 1.50 +09F C2 C13 H18 110.627 1.50 +09F H17 C13 H18 109.110 1.50 +09F N10 C7 C4 104.081 1.50 +09F N10 C7 C9 109.778 1.62 +09F N10 C7 H19 109.477 1.50 +09F C4 C7 C9 113.337 3.00 +09F C4 C7 H19 108.753 2.37 +09F C9 C7 H19 109.266 1.50 +09F O11 C18 C23 108.080 3.00 +09F O11 C18 C19 108.080 3.00 +09F O11 C18 C24 108.930 3.00 +09F C23 C18 C19 109.802 1.50 +09F C23 C18 C24 106.451 3.00 +09F C19 C18 C24 106.451 3.00 +09F C13 C2 C4 103.248 3.00 +09F C13 C2 C1 114.662 3.00 +09F C13 C2 C14 110.620 3.00 +09F C4 C2 C1 114.613 3.00 +09F C4 C2 C14 110.749 2.13 +09F C1 C2 C14 101.979 1.50 +09F C17 N16 C14 111.797 1.50 +09F C17 N16 H20 124.288 1.50 +09F C14 N16 H20 123.914 1.50 +09F C7 N10 C13 107.793 1.50 +09F C7 N10 H21 109.731 3.00 +09F C7 N10 H22 109.731 3.00 +09F C13 N10 H21 110.919 1.50 +09F C13 N10 H22 110.919 1.50 +09F H21 N10 H22 108.287 3.00 +09F C9 O11 C18 117.633 2.10 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -235,30 +294,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -09F sp3_sp3_67 C18 C19 C20 C21 60.000 10.0 3 -09F sp3_sp3_40 C21 C22 C23 C18 -60.000 10.0 3 -09F sp3_sp3_61 O11 C18 C19 C20 180.000 10.0 3 -09F sp3_sp3_55 O11 C18 C23 C22 180.000 10.0 3 -09F sp3_sp3_2 C2 C4 C7 C9 180.000 10.0 3 -09F sp3_sp3_76 C13 C2 C4 C7 180.000 10.0 3 -09F sp3_sp3_22 N10 C13 C2 C4 -60.000 10.0 3 -09F sp3_sp3_16 C2 C13 N10 C7 60.000 10.0 3 -09F sp3_sp3_12 C9 C7 N10 C13 180.000 10.0 3 -09F sp3_sp3_86 C24 C18 O11 C9 -60.000 10.0 3 -09F const_21 C3 C5 C8 C6 0.000 10.0 2 -09F const_sp2_sp2_1 C1 C3 C5 C8 0.000 5.0 2 -09F const_17 C17 C6 C8 C5 0.000 10.0 2 -09F const_sp2_sp2_7 C2 C1 C3 C5 180.000 5.0 2 -09F const_13 C1 C17 C6 C8 0.000 10.0 2 -09F sp2_sp3_5 C3 C1 C2 C13 -60.000 10.0 6 -09F const_sp2_sp2_9 C3 C1 C17 C6 0.000 5.0 2 -09F sp2_sp2_5 C1 C17 N16 C14 0.000 5.0 2 -09F sp2_sp3_11 O15 C14 C2 C13 -60.000 10.0 6 -09F sp2_sp2_3 O15 C14 N16 C17 180.000 5.0 2 -09F sp2_sp3_13 O11 C9 C7 N10 0.000 10.0 6 -09F sp2_sp2_10 O12 C9 O11 C18 0.000 5.0 2 -09F sp3_sp3_88 C19 C20 C21 C22 180.000 10.0 3 -09F sp3_sp3_31 C20 C21 C22 C23 60.000 10.0 3 +09F sp3_sp3_1 C18 C19 C20 C21 60.000 10.0 3 +09F sp3_sp3_2 C21 C22 C23 C18 -60.000 10.0 3 +09F sp3_sp3_3 O11 C18 C19 C20 180.000 10.0 3 +09F sp3_sp3_4 O11 C18 C23 C22 180.000 10.0 3 +09F sp3_sp3_5 C2 C4 C7 C9 180.000 10.0 3 +09F sp3_sp3_6 C13 C2 C4 C7 180.000 10.0 3 +09F sp3_sp3_7 N10 C13 C2 C4 -60.000 10.0 3 +09F sp3_sp3_8 C2 C13 N10 C7 60.000 10.0 3 +09F sp3_sp3_9 C9 C7 N10 C13 180.000 10.0 3 +09F sp2_sp3_1 C24 C18 O11 C9 -60.000 20.0 3 +09F const_0 C3 C5 C8 C6 0.000 0.0 1 +09F const_1 C1 C3 C5 C8 0.000 0.0 1 +09F const_2 C17 C6 C8 C5 0.000 0.0 1 +09F const_3 C2 C1 C3 C5 180.000 0.0 1 +09F const_4 C1 C17 C6 C8 0.000 0.0 1 +09F sp2_sp3_2 C3 C1 C2 C13 -60.000 20.0 6 +09F const_5 C3 C1 C17 C6 0.000 0.0 1 +09F sp2_sp2_1 C1 C17 N16 C14 0.000 5.0 1 +09F sp2_sp3_3 O15 C14 C2 C13 -60.000 20.0 6 +09F sp2_sp2_2 O15 C14 N16 C17 180.000 5.0 1 +09F sp2_sp3_4 O11 C9 C7 N10 0.000 20.0 6 +09F sp2_sp2_3 O12 C9 O11 C18 0.000 5.0 2 +09F sp3_sp3_10 C19 C20 C21 C22 180.000 10.0 3 +09F sp3_sp3_11 C20 C21 C22 C23 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -267,58 +327,88 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -09F chir_1 C7 N10 C9 C4 negative -09F chir_2 C18 O11 C24 C23 both -09F chir_3 C2 C14 C13 C1 positive -09F chir_4 N10 C7 C13 H21 both +09F chir_1 C7 N10 C9 C4 negative +09F chir_2 C2 C14 C13 C1 positive +09F chir_3 C18 O11 C24 C23 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -09F plan-1 C1 0.020 -09F plan-1 C17 0.020 -09F plan-1 C2 0.020 -09F plan-1 C3 0.020 -09F plan-1 C5 0.020 -09F plan-1 C6 0.020 -09F plan-1 C8 0.020 -09F plan-1 H1 0.020 -09F plan-1 H2 0.020 -09F plan-1 H3 0.020 -09F plan-1 H4 0.020 -09F plan-1 N16 0.020 -09F plan-2 C14 0.020 -09F plan-2 C2 0.020 -09F plan-2 N16 0.020 -09F plan-2 O15 0.020 -09F plan-3 C7 0.020 -09F plan-3 C9 0.020 -09F plan-3 O11 0.020 -09F plan-3 O12 0.020 -09F plan-4 C14 0.020 -09F plan-4 C17 0.020 -09F plan-4 H20 0.020 -09F plan-4 N16 0.020 +09F plan-1 C1 0.020 +09F plan-1 C17 0.020 +09F plan-1 C2 0.020 +09F plan-1 C3 0.020 +09F plan-1 C5 0.020 +09F plan-1 C6 0.020 +09F plan-1 C8 0.020 +09F plan-1 H1 0.020 +09F plan-1 H2 0.020 +09F plan-1 H3 0.020 +09F plan-1 H4 0.020 +09F plan-1 N16 0.020 +09F plan-2 C14 0.020 +09F plan-2 C2 0.020 +09F plan-2 N16 0.020 +09F plan-2 O15 0.020 +09F plan-3 C7 0.020 +09F plan-3 C9 0.020 +09F plan-3 O11 0.020 +09F plan-3 O12 0.020 +09F plan-4 C14 0.020 +09F plan-4 C17 0.020 +09F plan-4 H20 0.020 +09F plan-4 N16 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +09F ring-1 C21 NO +09F ring-1 C20 NO +09F ring-1 C22 NO +09F ring-1 C19 NO +09F ring-1 C23 NO +09F ring-1 C18 NO +09F ring-2 C4 NO +09F ring-2 C13 NO +09F ring-2 C7 NO +09F ring-2 C2 NO +09F ring-2 N10 NO +09F ring-3 C1 NO +09F ring-3 C17 NO +09F ring-3 C14 NO +09F ring-3 C2 NO +09F ring-3 N16 NO +09F ring-4 C5 YES +09F ring-4 C8 YES +09F ring-4 C3 YES +09F ring-4 C6 YES +09F ring-4 C1 YES +09F ring-4 C17 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -09F SMILES ACDLabs 12.01 N#CC4(OC(=O)C3NCC1(c2c(NC1=O)cccc2)C3)CCCCC4 -09F InChI InChI 1.03 InChI=1S/C19H21N3O3/c20-11-18(8-4-1-5-9-18)25-16(23)15-10-19(12-21-15)13-6-2-3-7-14(13)22-17(19)24/h2-3,6-7,15,21H,1,4-5,8-10,12H2,(H,22,24)/t15-,19-/m1/s1 -09F InChIKey InChI 1.03 VRCMTLQTPNLTIN-DNVCBOLYSA-N -09F SMILES_CANONICAL CACTVS 3.370 O=C1Nc2ccccc2[C@@]13CN[C@H](C3)C(=O)OC4(CCCCC4)C#N -09F SMILES CACTVS 3.370 O=C1Nc2ccccc2[C]13CN[CH](C3)C(=O)OC4(CCCCC4)C#N -09F SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 c1ccc2c(c1)[C@]3(C[C@@H](NC3)C(=O)OC4(CCCCC4)C#N)C(=O)N2 -09F SMILES "OpenEye OEToolkits" 1.7.2 c1ccc2c(c1)C3(CC(NC3)C(=O)OC4(CCCCC4)C#N)C(=O)N2 +09F SMILES ACDLabs 12.01 "N#CC4(OC(=O)C3NCC1(c2c(NC1=O)cccc2)C3)CCCCC4" +09F InChI InChI 1.03 "InChI=1S/C19H21N3O3/c20-11-18(8-4-1-5-9-18)25-16(23)15-10-19(12-21-15)13-6-2-3-7-14(13)22-17(19)24/h2-3,6-7,15,21H,1,4-5,8-10,12H2,(H,22,24)/t15-,19-/m1/s1" +09F InChIKey InChI 1.03 VRCMTLQTPNLTIN-DNVCBOLYSA-N +09F SMILES_CANONICAL CACTVS 3.370 "O=C1Nc2ccccc2[C@@]13CN[C@H](C3)C(=O)OC4(CCCCC4)C#N" +09F SMILES CACTVS 3.370 "O=C1Nc2ccccc2[C]13CN[CH](C3)C(=O)OC4(CCCCC4)C#N" +09F SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)[C@]3(C[C@@H](NC3)C(=O)OC4(CCCCC4)C#N)C(=O)N2" +09F SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)C3(CC(NC3)C(=O)OC4(CCCCC4)C#N)C(=O)N2" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -09F acedrg 243 "dictionary generator" -09F acedrg_database 11 "data source" -09F rdkit 2017.03.2 "Chemoinformatics tool" -09F refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +09F acedrg 326 "dictionary generator" +09F acedrg_database 12 "data source" +09F rdkit 2023.03.3 "Chemoinformatics tool" +09F servalcat 0.4.120 'optimization tool' diff --git a/0/09G.cif b/0/09G.cif index 1ea2f1944..ec31cf44b 100644 --- a/0/09G.cif +++ b/0/09G.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,118 +7,171 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -09G 09G "3-bromo-4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate" NON-POLYMER 43 27 . -# +09G 09G "3-bromo-4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate" NON-POLYMER 44 27 . + data_comp_09G -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -09G C25 C CSP 0 15.635 42.816 42.239 -09G C5 C CR16 0 25.761 37.669 40.136 -09G C8 C CR16 0 26.968 37.314 40.732 -09G C23 C CR16 0 17.003 41.248 43.568 -09G C3 C CR16 0 24.560 37.132 40.598 -09G C24 C CR16 0 17.554 39.991 43.767 -09G C6 C CR16 0 27.012 36.425 41.795 -09G C20 C CR16 0 16.545 39.209 41.742 -09G C22 C CR6 0 16.209 41.490 42.437 -09G C1 C CR56 0 24.590 36.241 41.661 -09G C19 C CR6 0 17.333 38.964 42.860 -09G C17 C CR56 0 25.814 35.903 42.240 -09G C21 C CR6 0 15.984 40.457 41.523 -09G C14 C CR5 0 24.277 34.703 43.434 -09G C9 C C 0 19.901 36.385 42.547 -09G C4 C CH2 0 22.412 36.396 43.036 -09G C13 C CH2 0 22.643 34.577 41.470 -09G C7 C CH1 0 21.305 36.531 41.978 -09G C2 C CT 0 23.487 35.498 42.380 -09G C18 C CH2 0 17.932 37.606 43.085 -09G N26 N NSP 0 15.170 43.860 42.121 -09G N16 N NR5 0 25.596 34.995 43.285 -09G N10 N NT1 0 21.572 35.463 41.001 -09G O15 O O 0 23.805 33.939 44.261 -09G O12 O O 0 19.494 35.381 43.059 -09G O11 O O2 0 19.206 37.510 42.389 -09G BR2 BR BR 0 14.917 40.718 39.968 -09G H1 H H 0 25.758 38.277 39.414 -09G H2 H H 0 27.770 37.685 40.410 -09G H3 H H 0 17.162 41.933 44.190 -09G H4 H H 0 23.742 37.370 40.196 -09G H5 H H 0 18.087 39.832 44.528 -09G H6 H H 0 27.823 36.185 42.198 -09G H7 H H 0 16.392 38.515 41.126 -09G H8 H H 0 22.791 37.281 43.264 -09G H9 H H 0 22.063 35.975 43.862 -09G H10 H H 0 22.271 33.818 41.975 -09G H11 H H 0 23.172 34.239 40.712 -09G H12 H H 0 21.388 37.408 41.525 -09G H13 H H 0 17.320 36.917 42.752 -09G H14 H H 0 18.066 37.460 44.045 -09G H15 H H 0 26.227 34.661 43.777 -09G H16 H H 0 21.831 35.823 40.229 +09G C25 C25 C CSP 0 14.756 42.257 43.046 +09G C5 C5 C CR16 0 26.620 37.303 40.168 +09G C8 C8 C CR16 0 27.564 36.651 40.943 +09G C23 C23 C CR16 0 16.507 40.852 44.081 +09G C3 C3 C CR16 0 25.263 37.122 40.409 +09G C24 C24 C CR16 0 17.277 39.704 44.107 +09G C6 C6 C CR16 0 27.192 35.804 41.973 +09G C20 C20 C CR16 0 16.196 38.906 42.131 +09G C22 C22 C CR6 0 15.562 41.042 43.065 +09G C1 C1 C CR56 0 24.870 36.280 41.436 +09G C19 C19 C CR6 0 17.130 38.723 43.141 +09G C17 C17 C CR56 0 25.843 35.635 42.200 +09G C21 C21 C CR6 0 15.421 40.052 42.096 +09G C14 C14 C CR5 0 23.870 34.917 43.097 +09G C9 C9 C C 0 20.089 36.685 42.358 +09G C4 C4 C CH2 0 22.634 37.049 42.452 +09G C13 C13 C CH2 0 22.625 35.159 40.888 +09G C7 C7 C CH1 0 21.344 37.094 41.614 +09G C2 C2 C CT 0 23.506 35.877 41.943 +09G C18 C18 C CH2 0 17.974 37.479 43.182 +09G N26 N26 N NSP 0 14.124 43.209 43.031 +09G N16 N16 N NH1 0 25.220 34.839 43.172 +09G N10 N10 N NT2 1 21.608 36.170 40.458 +09G O15 O15 O O 0 23.084 34.328 43.824 +09G O12 O12 O O 0 19.924 35.566 42.767 +09G O11 O11 O O 0 19.233 37.712 42.482 +09G BR2 BR2 BR BR 0 14.157 40.239 40.685 +09G H1 H1 H H 0 26.901 37.874 39.473 +09G H2 H2 H H 0 28.479 36.784 40.767 +09G H3 H3 H H 0 16.621 41.506 44.746 +09G H4 H4 H H 0 24.622 37.564 39.884 +09G H5 H5 H H 0 17.911 39.585 44.797 +09G H6 H6 H H 0 27.830 35.363 42.497 +09G H7 H7 H H 0 16.084 38.250 41.467 +09G H8 H8 H H 0 22.425 36.929 43.403 +09G H9 H9 H H 0 23.124 37.895 42.370 +09G H10 H10 H H 0 23.162 34.871 40.117 +09G H11 H11 H H 0 22.173 34.378 41.277 +09G H12 H12 H H 0 21.237 38.011 41.275 +09G H13 H13 H H 0 18.156 37.228 44.113 +09G H14 H14 H H 0 17.494 36.734 42.759 +09G H15 H15 H H 0 25.644 34.356 43.751 +09G H16 H16 H H 0 21.919 36.660 39.759 +09G H17 H17 H H 0 20.844 35.762 40.181 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +09G C25 C(C[6a]C[6a]2)(N) +09G C5 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +09G C8 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +09G C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Br<1>,1|C<3>,1|C<4>} +09G C3 C[6a](C[5,6a]C[5,6a]C[5,5])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +09G C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +09G C6 C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>,2|H<1>} +09G C20 C[6a](C[6a]C[6a]Br)(C[6a]C[6a]C)(H){1|C<2>,1|C<3>,1|H<1>} +09G C22 C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +09G C1 C[5,6a](C[5,6a]C[6a]N[5])(C[5,5]C[5]3)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<4>,1|O<1>,7|H<1>} +09G C19 C[6a](C[6a]C[6a]H)2(CHHO){1|Br<1>,1|C<3>,1|H<1>} +09G C17 C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(N[5]C[5]H){1|C<3>,1|O<1>,2|C<4>,2|H<1>} +09G C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(Br){1|C<3>,1|C<4>,1|H<1>} +09G C14 C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O){1|C<4>,1|N<4>,2|C<3>,4|H<1>} +09G C9 C(C[5]C[5]N[5]H)(OC)(O) +09G C4 C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]CH)(H)2{1|N<3>,1|O<1>,2|C<3>,4|H<1>} +09G C13 C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]HH)(H)2{1|N<3>,1|O<1>,3|C<3>,3|H<1>} +09G C7 C[5](C[5]C[5,5]HH)(N[5]C[5]HH)(COO)(H){2|C<3>,2|H<1>} +09G C2 C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[5]N[5]HH)(C[5]N[5]O){3|C<3>,5|H<1>} +09G C18 C(C[6a]C[6a]2)(OC)(H)2 +09G N26 N(CC[6a]) +09G N16 N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|H<1>,2|C<3>,2|C<4>} +09G N10 N[5](C[5]C[5,5]HH)(C[5]C[5]CH)(H)2{2|C<3>,2|H<1>} +09G O15 O(C[5]C[5,5]N[5]) +09G O12 O(CC[5]O) +09G O11 O(CC[6a]HH)(CC[5]O) +09G BR2 Br(C[6a]C[6a]2) +09G H1 H(C[6a]C[6a]2) +09G H2 H(C[6a]C[6a]2) +09G H3 H(C[6a]C[6a]2) +09G H4 H(C[6a]C[5,6a]C[6a]) +09G H5 H(C[6a]C[6a]2) +09G H6 H(C[6a]C[5,6a]C[6a]) +09G H7 H(C[6a]C[6a]2) +09G H8 H(C[5]C[5,5]C[5]H) +09G H9 H(C[5]C[5,5]C[5]H) +09G H10 H(C[5]C[5,5]N[5]H) +09G H11 H(C[5]C[5,5]N[5]H) +09G H12 H(C[5]C[5]N[5]C) +09G H13 H(CC[6a]HO) +09G H14 H(CC[6a]HO) +09G H15 H(N[5]C[5,6a]C[5]) +09G H16 H(N[5]C[5]2H) +09G H17 H(N[5]C[5]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -09G C7 N10 SINGLE n 1.468 0.0148 1.468 0.0148 -09G C13 N10 SINGLE n 1.468 0.0152 1.468 0.0152 -09G C5 C3 DOUBLE y 1.391 0.0100 1.391 0.0100 -09G C3 C1 SINGLE y 1.383 0.0100 1.383 0.0100 -09G C5 C8 SINGLE y 1.388 0.0124 1.388 0.0124 -09G C4 C7 SINGLE n 1.535 0.0100 1.535 0.0100 -09G C9 C7 SINGLE n 1.519 0.0129 1.519 0.0129 -09G C13 C2 SINGLE n 1.548 0.0128 1.548 0.0128 -09G C4 C2 SINGLE n 1.546 0.0114 1.546 0.0114 -09G C1 C2 SINGLE n 1.512 0.0100 1.512 0.0100 -09G C1 C17 DOUBLE y 1.392 0.0100 1.392 0.0100 -09G C8 C6 DOUBLE y 1.384 0.0100 1.384 0.0100 -09G C9 O12 DOUBLE n 1.196 0.0100 1.196 0.0100 -09G C9 O11 SINGLE n 1.316 0.0200 1.316 0.0200 -09G C14 C2 SINGLE n 1.538 0.0100 1.538 0.0100 -09G C18 O11 SINGLE n 1.451 0.0123 1.451 0.0123 -09G C21 BR2 SINGLE n 1.903 0.0100 1.903 0.0100 -09G C6 C17 SINGLE y 1.377 0.0100 1.377 0.0100 -09G C17 N16 SINGLE n 1.402 0.0100 1.402 0.0100 -09G C20 C21 DOUBLE y 1.380 0.0129 1.380 0.0129 -09G C20 C19 SINGLE y 1.384 0.0106 1.384 0.0106 -09G C19 C18 SINGLE n 1.501 0.0100 1.501 0.0100 -09G C14 N16 SINGLE n 1.358 0.0114 1.358 0.0114 -09G C14 O15 DOUBLE n 1.220 0.0106 1.220 0.0106 -09G C22 C21 SINGLE y 1.394 0.0100 1.394 0.0100 -09G C24 C19 DOUBLE y 1.383 0.0105 1.383 0.0105 -09G C25 C22 SINGLE n 1.458 0.0123 1.458 0.0123 -09G C23 C22 DOUBLE y 1.399 0.0124 1.399 0.0124 -09G C23 C24 SINGLE y 1.383 0.0100 1.383 0.0100 -09G C25 N26 TRIPLE n 1.149 0.0200 1.149 0.0200 -09G C5 H1 SINGLE n 1.082 0.0130 0.944 0.0193 -09G C8 H2 SINGLE n 1.082 0.0130 0.941 0.0173 -09G C23 H3 SINGLE n 1.082 0.0130 0.939 0.0100 -09G C3 H4 SINGLE n 1.082 0.0130 0.942 0.0127 -09G C24 H5 SINGLE n 1.082 0.0130 0.943 0.0173 -09G C6 H6 SINGLE n 1.082 0.0130 0.936 0.0116 -09G C20 H7 SINGLE n 1.082 0.0130 0.940 0.0154 -09G C4 H8 SINGLE n 1.089 0.0100 0.990 0.0100 -09G C4 H9 SINGLE n 1.089 0.0100 0.990 0.0100 -09G C13 H10 SINGLE n 1.089 0.0100 0.984 0.0100 -09G C13 H11 SINGLE n 1.089 0.0100 0.984 0.0100 -09G C7 H12 SINGLE n 1.089 0.0100 0.990 0.0121 -09G C18 H13 SINGLE n 1.089 0.0100 0.980 0.0157 -09G C18 H14 SINGLE n 1.089 0.0100 0.980 0.0157 -09G N16 H15 SINGLE n 1.016 0.0100 0.867 0.0125 -09G N10 H16 SINGLE n 1.036 0.0160 0.890 0.0200 +09G C7 N10 SINGLE n 1.498 0.0131 1.498 0.0131 +09G C13 N10 SINGLE n 1.498 0.0127 1.498 0.0127 +09G C5 C3 DOUBLE y 1.390 0.0100 1.390 0.0100 +09G C3 C1 SINGLE y 1.382 0.0100 1.382 0.0100 +09G C5 C8 SINGLE y 1.386 0.0132 1.386 0.0132 +09G C4 C7 SINGLE n 1.532 0.0138 1.532 0.0138 +09G C9 C7 SINGLE n 1.507 0.0119 1.507 0.0119 +09G C13 C2 SINGLE n 1.548 0.0115 1.548 0.0115 +09G C4 C2 SINGLE n 1.541 0.0100 1.541 0.0100 +09G C1 C2 SINGLE n 1.507 0.0100 1.507 0.0100 +09G C1 C17 DOUBLE y 1.395 0.0100 1.395 0.0100 +09G C8 C6 DOUBLE y 1.385 0.0100 1.385 0.0100 +09G C9 O12 DOUBLE n 1.200 0.0100 1.200 0.0100 +09G C9 O11 SINGLE n 1.337 0.0100 1.337 0.0100 +09G C14 C2 SINGLE n 1.541 0.0102 1.541 0.0102 +09G C18 O11 SINGLE n 1.454 0.0135 1.454 0.0135 +09G C21 BR2 SINGLE n 1.903 0.0100 1.903 0.0100 +09G C6 C17 SINGLE y 1.379 0.0100 1.379 0.0100 +09G C17 N16 SINGLE n 1.403 0.0100 1.403 0.0100 +09G C20 C21 DOUBLE y 1.385 0.0116 1.385 0.0116 +09G C20 C19 SINGLE y 1.387 0.0100 1.387 0.0100 +09G C19 C18 SINGLE n 1.501 0.0104 1.501 0.0104 +09G C14 N16 SINGLE n 1.354 0.0107 1.354 0.0107 +09G C14 O15 DOUBLE n 1.221 0.0100 1.221 0.0100 +09G C22 C21 SINGLE y 1.394 0.0100 1.394 0.0100 +09G C24 C19 DOUBLE y 1.383 0.0121 1.383 0.0121 +09G C25 C22 SINGLE n 1.458 0.0107 1.458 0.0107 +09G C23 C22 DOUBLE y 1.400 0.0135 1.400 0.0135 +09G C23 C24 SINGLE y 1.382 0.0101 1.382 0.0101 +09G C25 N26 TRIPLE n 1.143 0.0104 1.143 0.0104 +09G C5 H1 SINGLE n 1.085 0.0150 0.943 0.0200 +09G C8 H2 SINGLE n 1.085 0.0150 0.941 0.0148 +09G C23 H3 SINGLE n 1.085 0.0150 0.940 0.0100 +09G C3 H4 SINGLE n 1.085 0.0150 0.939 0.0111 +09G C24 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +09G C6 H6 SINGLE n 1.085 0.0150 0.936 0.0126 +09G C20 H7 SINGLE n 1.085 0.0150 0.940 0.0147 +09G C4 H8 SINGLE n 1.092 0.0100 0.981 0.0101 +09G C4 H9 SINGLE n 1.092 0.0100 0.981 0.0101 +09G C13 H10 SINGLE n 1.092 0.0100 0.982 0.0171 +09G C13 H11 SINGLE n 1.092 0.0100 0.982 0.0171 +09G C7 H12 SINGLE n 1.092 0.0100 0.983 0.0200 +09G C18 H13 SINGLE n 1.092 0.0100 0.981 0.0187 +09G C18 H14 SINGLE n 1.092 0.0100 0.981 0.0187 +09G N16 H15 SINGLE n 1.013 0.0120 0.865 0.0197 +09G N10 H16 SINGLE n 1.018 0.0520 0.908 0.0200 +09G N10 H17 SINGLE n 1.018 0.0520 0.908 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -127,86 +179,90 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -09G C22 C25 N26 177.968 1.50 -09G C3 C5 C8 120.755 1.50 -09G C3 C5 H1 119.726 1.50 -09G C8 C5 H1 119.520 1.50 -09G C5 C8 C6 121.712 1.50 -09G C5 C8 H2 119.272 1.50 -09G C6 C8 H2 119.016 1.50 -09G C22 C23 C24 119.928 1.50 -09G C22 C23 H3 120.168 1.50 -09G C24 C23 H3 119.903 1.50 -09G C5 C3 C1 118.681 1.50 -09G C5 C3 H4 120.703 1.50 -09G C1 C3 H4 120.616 1.50 -09G C19 C24 C23 120.760 1.50 -09G C19 C24 H5 119.631 1.50 -09G C23 C24 H5 119.608 1.50 -09G C8 C6 C17 117.504 1.50 -09G C8 C6 H6 121.408 1.50 -09G C17 C6 H6 121.088 1.50 -09G C21 C20 C19 120.668 1.50 -09G C21 C20 H7 119.866 1.50 -09G C19 C20 H7 119.466 1.50 -09G C21 C22 C25 120.813 1.50 -09G C21 C22 C23 119.975 1.50 -09G C25 C22 C23 119.212 1.50 -09G C3 C1 C2 131.588 1.50 -09G C3 C1 C17 119.152 1.50 -09G C2 C1 C17 109.261 1.50 -09G C20 C19 C18 120.648 1.50 -09G C20 C19 C24 118.622 1.50 -09G C18 C19 C24 120.730 1.50 -09G C1 C17 C6 122.197 1.50 -09G C1 C17 N16 109.525 1.50 -09G C6 C17 N16 128.278 1.50 -09G BR2 C21 C20 118.713 1.50 -09G BR2 C21 C22 121.242 1.50 -09G C20 C21 C22 120.046 1.50 -09G C2 C14 N16 107.956 1.50 -09G C2 C14 O15 126.181 1.50 -09G N16 C14 O15 125.867 1.50 -09G C7 C9 O12 124.336 1.50 -09G C7 C9 O11 110.714 1.50 -09G O12 C9 O11 124.951 1.50 -09G C7 C4 C2 103.933 1.82 -09G C7 C4 H8 110.828 1.50 -09G C7 C4 H9 110.828 1.50 -09G C2 C4 H8 110.537 1.50 -09G C2 C4 H9 110.537 1.50 -09G H8 C4 H9 108.883 1.55 -09G N10 C13 C2 103.016 1.95 -09G N10 C13 H10 110.320 1.50 -09G N10 C13 H11 110.320 1.50 -09G C2 C13 H10 110.846 1.50 -09G C2 C13 H11 110.846 1.50 -09G H10 C13 H11 108.987 1.50 -09G N10 C7 C4 103.430 2.23 -09G N10 C7 C9 110.800 1.50 -09G N10 C7 H12 109.296 1.50 -09G C4 C7 C9 113.561 2.27 -09G C4 C7 H12 109.744 1.50 -09G C9 C7 H12 109.391 1.50 -09G C13 C2 C4 103.265 2.21 -09G C13 C2 C1 114.226 3.00 -09G C13 C2 C14 112.328 3.00 -09G C4 C2 C1 114.879 1.98 -09G C4 C2 C14 111.021 2.12 -09G C1 C2 C14 101.866 1.50 -09G O11 C18 C19 109.710 2.15 -09G O11 C18 H13 109.674 1.50 -09G O11 C18 H14 109.674 1.50 -09G C19 C18 H13 109.785 1.50 -09G C19 C18 H14 109.785 1.50 -09G H13 C18 H14 108.275 1.50 -09G C17 N16 C14 111.808 1.50 -09G C17 N16 H15 124.022 1.50 -09G C14 N16 H15 124.169 1.50 -09G C7 N10 C13 109.056 3.00 -09G C7 N10 H16 109.307 3.00 -09G C13 N10 H16 107.991 2.32 -09G C9 O11 C18 115.605 1.50 +09G C22 C25 N26 180.000 3.00 +09G C3 C5 C8 120.616 1.50 +09G C3 C5 H1 119.796 1.50 +09G C8 C5 H1 119.587 1.50 +09G C5 C8 C6 121.656 1.50 +09G C5 C8 H2 119.326 1.50 +09G C6 C8 H2 119.018 1.50 +09G C22 C23 C24 120.002 1.50 +09G C22 C23 H3 120.098 1.50 +09G C24 C23 H3 119.900 1.50 +09G C5 C3 C1 118.804 1.50 +09G C5 C3 H4 120.628 1.50 +09G C1 C3 H4 120.568 1.50 +09G C19 C24 C23 120.697 1.50 +09G C19 C24 H5 119.659 1.50 +09G C23 C24 H5 119.645 1.50 +09G C8 C6 C17 117.444 1.50 +09G C8 C6 H6 121.437 1.50 +09G C17 C6 H6 121.120 1.50 +09G C21 C20 C19 120.376 1.50 +09G C21 C20 H7 119.483 1.50 +09G C19 C20 H7 120.142 1.50 +09G C21 C22 C25 121.775 1.50 +09G C21 C22 C23 118.555 1.50 +09G C25 C22 C23 119.670 1.50 +09G C3 C1 C2 131.592 1.50 +09G C3 C1 C17 119.441 1.50 +09G C2 C1 C17 108.967 1.50 +09G C20 C19 C18 120.368 2.07 +09G C20 C19 C24 119.196 1.50 +09G C18 C19 C24 120.436 1.98 +09G C1 C17 C6 122.039 1.50 +09G C1 C17 N16 109.616 1.50 +09G C6 C17 N16 128.344 1.50 +09G BR2 C21 C20 118.084 1.50 +09G BR2 C21 C22 120.741 1.50 +09G C20 C21 C22 121.174 1.50 +09G C2 C14 N16 108.021 1.50 +09G C2 C14 O15 125.983 1.50 +09G N16 C14 O15 125.996 1.50 +09G C7 C9 O12 122.704 3.00 +09G C7 C9 O11 111.758 1.50 +09G O12 C9 O11 125.537 1.50 +09G C7 C4 C2 105.511 3.00 +09G C7 C4 H8 111.304 1.50 +09G C7 C4 H9 111.304 1.50 +09G C2 C4 H8 110.672 1.50 +09G C2 C4 H9 110.672 1.50 +09G H8 C4 H9 108.893 2.15 +09G N10 C13 C2 103.888 3.00 +09G N10 C13 H10 109.644 2.45 +09G N10 C13 H11 109.644 2.45 +09G C2 C13 H10 110.627 1.50 +09G C2 C13 H11 110.627 1.50 +09G H10 C13 H11 109.110 1.50 +09G N10 C7 C4 104.081 1.50 +09G N10 C7 C9 109.778 1.62 +09G N10 C7 H12 109.477 1.50 +09G C4 C7 C9 113.337 3.00 +09G C4 C7 H12 108.753 2.37 +09G C9 C7 H12 109.266 1.50 +09G C13 C2 C4 103.248 3.00 +09G C13 C2 C1 114.662 3.00 +09G C13 C2 C14 110.620 3.00 +09G C4 C2 C1 114.613 3.00 +09G C4 C2 C14 110.749 2.13 +09G C1 C2 C14 101.979 1.50 +09G O11 C18 C19 109.698 3.00 +09G O11 C18 H13 109.666 1.50 +09G O11 C18 H14 109.666 1.50 +09G C19 C18 H13 109.837 1.50 +09G C19 C18 H14 109.837 1.50 +09G H13 C18 H14 108.266 2.50 +09G C17 N16 C14 111.797 1.50 +09G C17 N16 H15 124.288 1.50 +09G C14 N16 H15 123.914 1.50 +09G C7 N10 C13 107.793 1.50 +09G C7 N10 H16 109.731 3.00 +09G C7 N10 H17 109.731 3.00 +09G C13 N10 H16 110.919 1.50 +09G C13 N10 H17 110.919 1.50 +09G H16 N10 H17 108.287 3.00 +09G C9 O11 C18 116.197 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -217,32 +273,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -09G other_tor_1 N26 C25 C22 C21 90.000 10.0 1 -09G sp2_sp3_20 C20 C19 C18 O11 -90.000 10.0 6 -09G sp2_sp2_5 C1 C17 N16 C14 0.000 5.0 2 -09G sp2_sp3_11 O15 C14 C2 C13 -60.000 10.0 6 -09G sp2_sp2_3 O15 C14 N16 C17 180.000 5.0 2 -09G sp2_sp3_13 O12 C9 C7 N10 0.000 10.0 6 -09G sp2_sp2_10 O12 C9 O11 C18 0.000 5.0 2 -09G sp3_sp3_2 C2 C4 C7 C9 180.000 10.0 3 -09G sp3_sp3_31 C13 C2 C4 C7 180.000 10.0 3 -09G sp3_sp3_22 N10 C13 C2 C4 -60.000 10.0 3 -09G sp3_sp3_16 C2 C13 N10 C7 60.000 10.0 3 -09G sp3_sp3_12 C9 C7 N10 C13 180.000 10.0 3 -09G sp3_sp3_40 C19 C18 O11 C9 180.000 10.0 3 -09G const_41 C3 C5 C8 C6 0.000 10.0 2 -09G const_sp2_sp2_1 C1 C3 C5 C8 0.000 5.0 2 -09G const_17 C17 C6 C8 C5 0.000 10.0 2 -09G const_45 C22 C23 C24 C19 0.000 10.0 2 -09G const_23 C25 C22 C23 C24 180.000 10.0 2 -09G const_sp2_sp2_7 C2 C1 C3 C5 180.000 5.0 2 -09G const_39 C18 C19 C24 C23 180.000 10.0 2 -09G const_13 C1 C17 C6 C8 0.000 10.0 2 -09G const_35 C18 C19 C20 C21 180.000 10.0 2 -09G const_30 C19 C20 C21 BR2 180.000 10.0 2 -09G const_28 BR2 C21 C22 C25 0.000 10.0 2 -09G const_sp2_sp2_9 C3 C1 C17 C6 0.000 5.0 2 -09G sp2_sp3_5 C3 C1 C2 C13 -60.000 10.0 6 +09G sp2_sp3_1 C20 C19 C18 O11 -90.000 20.0 6 +09G sp2_sp2_1 C1 C17 N16 C14 0.000 5.0 1 +09G sp2_sp3_2 O15 C14 C2 C13 -60.000 20.0 6 +09G sp2_sp2_2 O15 C14 N16 C17 180.000 5.0 1 +09G sp2_sp3_3 O12 C9 C7 N10 0.000 20.0 6 +09G sp2_sp2_3 O12 C9 O11 C18 0.000 5.0 2 +09G sp3_sp3_1 C2 C4 C7 C9 180.000 10.0 3 +09G sp3_sp3_2 C13 C2 C4 C7 180.000 10.0 3 +09G sp3_sp3_3 N10 C13 C2 C4 -60.000 10.0 3 +09G sp3_sp3_4 C2 C13 N10 C7 60.000 10.0 3 +09G sp3_sp3_5 C9 C7 N10 C13 180.000 10.0 3 +09G sp2_sp3_4 C19 C18 O11 C9 180.000 20.0 3 +09G const_0 C3 C5 C8 C6 0.000 0.0 1 +09G const_1 C1 C3 C5 C8 0.000 0.0 1 +09G const_2 C17 C6 C8 C5 0.000 0.0 1 +09G const_3 C22 C23 C24 C19 0.000 0.0 1 +09G const_4 C25 C22 C23 C24 180.000 0.0 1 +09G const_5 C2 C1 C3 C5 180.000 0.0 1 +09G const_6 C18 C19 C24 C23 180.000 0.0 1 +09G const_7 C1 C17 C6 C8 0.000 0.0 1 +09G const_8 C18 C19 C20 C21 180.000 0.0 1 +09G const_9 C19 C20 C21 BR2 180.000 0.0 1 +09G const_10 BR2 C21 C22 C25 0.000 0.0 1 +09G const_11 C3 C1 C17 C6 0.000 0.0 1 +09G sp2_sp3_5 C3 C1 C2 C13 -60.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -251,69 +307,99 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -09G chir_1 C7 N10 C9 C4 negative -09G chir_2 C2 C14 C13 C1 positive -09G chir_3 N10 C7 C13 H16 both +09G chir_1 C7 N10 C9 C4 negative +09G chir_2 C2 C14 C13 C1 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -09G plan-1 BR2 0.020 -09G plan-1 C18 0.020 -09G plan-1 C19 0.020 -09G plan-1 C20 0.020 -09G plan-1 C21 0.020 -09G plan-1 C22 0.020 -09G plan-1 C23 0.020 -09G plan-1 C24 0.020 -09G plan-1 C25 0.020 -09G plan-1 H3 0.020 -09G plan-1 H5 0.020 -09G plan-1 H7 0.020 -09G plan-2 C1 0.020 -09G plan-2 C17 0.020 -09G plan-2 C2 0.020 -09G plan-2 C3 0.020 -09G plan-2 C5 0.020 -09G plan-2 C6 0.020 -09G plan-2 C8 0.020 -09G plan-2 H1 0.020 -09G plan-2 H2 0.020 -09G plan-2 H4 0.020 -09G plan-2 H6 0.020 -09G plan-2 N16 0.020 -09G plan-3 C14 0.020 -09G plan-3 C2 0.020 -09G plan-3 N16 0.020 -09G plan-3 O15 0.020 -09G plan-4 C7 0.020 -09G plan-4 C9 0.020 -09G plan-4 O11 0.020 -09G plan-4 O12 0.020 -09G plan-5 C14 0.020 -09G plan-5 C17 0.020 -09G plan-5 H15 0.020 -09G plan-5 N16 0.020 +09G plan-1 BR2 0.020 +09G plan-1 C18 0.020 +09G plan-1 C19 0.020 +09G plan-1 C20 0.020 +09G plan-1 C21 0.020 +09G plan-1 C22 0.020 +09G plan-1 C23 0.020 +09G plan-1 C24 0.020 +09G plan-1 C25 0.020 +09G plan-1 H3 0.020 +09G plan-1 H5 0.020 +09G plan-1 H7 0.020 +09G plan-2 C1 0.020 +09G plan-2 C17 0.020 +09G plan-2 C2 0.020 +09G plan-2 C3 0.020 +09G plan-2 C5 0.020 +09G plan-2 C6 0.020 +09G plan-2 C8 0.020 +09G plan-2 H1 0.020 +09G plan-2 H2 0.020 +09G plan-2 H4 0.020 +09G plan-2 H6 0.020 +09G plan-2 N16 0.020 +09G plan-3 C14 0.020 +09G plan-3 C2 0.020 +09G plan-3 N16 0.020 +09G plan-3 O15 0.020 +09G plan-4 C7 0.020 +09G plan-4 C9 0.020 +09G plan-4 O11 0.020 +09G plan-4 O12 0.020 +09G plan-5 C14 0.020 +09G plan-5 C17 0.020 +09G plan-5 H15 0.020 +09G plan-5 N16 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +09G ring-1 C23 YES +09G ring-1 C24 YES +09G ring-1 C20 YES +09G ring-1 C22 YES +09G ring-1 C19 YES +09G ring-1 C21 YES +09G ring-2 C1 NO +09G ring-2 C17 NO +09G ring-2 C14 NO +09G ring-2 C2 NO +09G ring-2 N16 NO +09G ring-3 C5 YES +09G ring-3 C8 YES +09G ring-3 C3 YES +09G ring-3 C6 YES +09G ring-3 C1 YES +09G ring-3 C17 YES +09G ring-4 C4 NO +09G ring-4 C13 NO +09G ring-4 C7 NO +09G ring-4 C2 NO +09G ring-4 N10 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -09G SMILES ACDLabs 12.01 N#Cc1ccc(cc1Br)COC(=O)C4NCC2(c3c(NC2=O)cccc3)C4 -09G InChI InChI 1.03 InChI=1S/C20H16BrN3O3/c21-15-7-12(5-6-13(15)9-22)10-27-18(25)17-8-20(11-23-17)14-3-1-2-4-16(14)24-19(20)26/h1-7,17,23H,8,10-11H2,(H,24,26)/t17-,20-/m1/s1 -09G InChIKey InChI 1.03 DJYALAFSFGHFLN-YLJYHZDGSA-N -09G SMILES_CANONICAL CACTVS 3.370 Brc1cc(COC(=O)[C@H]2C[C@]3(CN2)C(=O)Nc4ccccc34)ccc1C#N -09G SMILES CACTVS 3.370 Brc1cc(COC(=O)[CH]2C[C]3(CN2)C(=O)Nc4ccccc34)ccc1C#N -09G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 c1ccc2c(c1)[C@]3(C[C@@H](NC3)C(=O)OCc4ccc(c(c4)Br)C#N)C(=O)N2 -09G SMILES "OpenEye OEToolkits" 1.7.2 c1ccc2c(c1)C3(CC(NC3)C(=O)OCc4ccc(c(c4)Br)C#N)C(=O)N2 +09G SMILES ACDLabs 12.01 "N#Cc1ccc(cc1Br)COC(=O)C4NCC2(c3c(NC2=O)cccc3)C4" +09G InChI InChI 1.03 "InChI=1S/C20H16BrN3O3/c21-15-7-12(5-6-13(15)9-22)10-27-18(25)17-8-20(11-23-17)14-3-1-2-4-16(14)24-19(20)26/h1-7,17,23H,8,10-11H2,(H,24,26)/t17-,20-/m1/s1" +09G InChIKey InChI 1.03 DJYALAFSFGHFLN-YLJYHZDGSA-N +09G SMILES_CANONICAL CACTVS 3.370 "Brc1cc(COC(=O)[C@H]2C[C@]3(CN2)C(=O)Nc4ccccc34)ccc1C#N" +09G SMILES CACTVS 3.370 "Brc1cc(COC(=O)[CH]2C[C]3(CN2)C(=O)Nc4ccccc34)ccc1C#N" +09G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)[C@]3(C[C@@H](NC3)C(=O)OCc4ccc(c(c4)Br)C#N)C(=O)N2" +09G SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)C3(CC(NC3)C(=O)OCc4ccc(c(c4)Br)C#N)C(=O)N2" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -09G acedrg 243 "dictionary generator" -09G acedrg_database 11 "data source" -09G rdkit 2017.03.2 "Chemoinformatics tool" -09G refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +09G acedrg 326 "dictionary generator" +09G acedrg_database 12 "data source" +09G rdkit 2023.03.3 "Chemoinformatics tool" +09G servalcat 0.4.120 'optimization tool' diff --git a/0/0B6.cif b/0/0B6.cif index d610a44a7..009241b96 100644 --- a/0/0B6.cif +++ b/0/0B6.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,117 +7,167 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0B6 0B6 ~{N}-[3-[(4~{S})-2-azanyl-6-(fluoranylmethyl)-4-methyl-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide NON-POLYMER 43 28 . -# +0B6 0B6 "~{N}-[3-[(4~{S})-2-azanyl-6-(fluoranylmethyl)-4-methyl-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide" NON-POLYMER 43 28 . + data_comp_0B6 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0B6 F2 F F 0 -19.416 -38.149 -10.212 -0B6 C19 C CR6 0 -19.558 -38.791 -9.028 -0B6 C7 C CR6 0 -18.443 -39.174 -8.279 -0B6 C2 C CT 0 -17.002 -38.892 -8.768 -0B6 N2 N NRD6 0 -16.002 -39.235 -7.730 -0B6 C6 C CR6 0 -15.046 -40.153 -7.983 -0B6 N1 N NH2 0 -14.144 -40.476 -7.061 -0B6 O1 O O2 0 -14.885 -40.844 -9.185 -0B6 C4 C CR6 0 -15.744 -40.551 -10.243 -0B6 C5 C CH2 0 -15.422 -41.320 -11.466 -0B6 F1 F F 0 -14.739 -40.589 -12.339 -0B6 C3 C CR16 0 -16.750 -39.629 -10.088 -0B6 C1 C CH3 0 -16.811 -37.404 -9.022 -0B6 C18 C CR16 0 -20.850 -39.033 -8.617 -0B6 C17 C CR16 0 -21.058 -39.686 -7.412 -0B6 C9 C CR6 0 -19.972 -40.086 -6.643 -0B6 C8 C CR16 0 -18.671 -39.835 -7.071 -0B6 N3 N NH1 0 -20.193 -40.754 -5.411 -0B6 C10 C C 0 -20.955 -41.853 -5.176 -0B6 O2 O O 0 -21.365 -42.612 -6.051 -0B6 C11 C CR6 0 -21.271 -42.103 -3.721 -0B6 C15 C CR16 0 -22.283 -42.988 -3.368 -0B6 C14 C CR16 0 -22.546 -43.199 -2.022 -0B6 C13 C CR6 0 -21.790 -42.523 -1.052 -0B6 C12 C CR16 0 -20.793 -41.654 -1.506 -0B6 N4 N NRD6 0 -20.533 -41.447 -2.810 -0B6 C16 C CSP 0 -22.003 -42.688 0.363 -0B6 N5 N NSP 0 -22.230 -42.896 1.473 -0B6 H1 H H 0 -14.166 -40.092 -6.275 -0B6 H2 H H 0 -13.529 -41.073 -7.240 -0B6 H3 H H 0 -16.249 -41.616 -11.880 -0B6 H4 H H 0 -14.896 -42.100 -11.225 -0B6 H5 H H 0 -17.312 -39.429 -10.830 -0B6 H6 H H 0 -17.341 -36.895 -8.390 -0B6 H7 H H 0 -17.088 -37.185 -9.924 -0B6 H8 H H 0 -15.875 -37.171 -8.914 -0B6 H9 H H 0 -21.578 -38.758 -9.146 -0B6 H10 H H 0 -21.932 -39.860 -7.117 -0B6 H11 H H 0 -17.953 -40.110 -6.543 -0B6 H12 H H 0 -19.777 -40.419 -4.715 -0B6 H13 H H 0 -22.784 -43.436 -4.024 -0B6 H14 H H 0 -23.229 -43.794 -1.760 -0B6 H15 H H 0 -20.274 -41.190 -0.866 +0B6 F2 F1 F F 0 -3.676 -1.617 -1.199 +0B6 C19 C1 C CR6 0 -2.347 -1.440 -1.012 +0B6 C7 C2 C CR6 0 -1.860 -0.187 -0.642 +0B6 C2 C3 C CT 0 -2.846 0.986 -0.467 +0B6 N2 N1 N N20 0 -4.152 0.515 0.037 +0B6 C6 C4 C CR6 0 -4.703 1.027 1.138 +0B6 N1 N2 N NH2 0 -5.860 0.582 1.606 +0B6 O1 O1 O O 0 -4.149 2.055 1.887 +0B6 C4 C5 C CR6 0 -2.943 2.603 1.474 +0B6 C5 C6 C CH2 0 -2.508 3.697 2.372 +0B6 F1 F2 F F 0 -1.321 3.444 2.900 +0B6 C3 C7 C CR16 0 -2.307 2.168 0.392 +0B6 C1 C8 C CH3 0 -3.162 1.586 -1.840 +0B6 C18 C9 C CR16 0 -1.542 -2.539 -1.199 +0B6 C17 C10 C CR16 0 -0.183 -2.402 -1.031 +0B6 C9 C11 C CR6 0 0.362 -1.181 -0.645 +0B6 C8 C12 C CR16 0 -0.476 -0.077 -0.477 +0B6 N3 N3 N NH1 0 1.761 -0.968 -0.462 +0B6 C10 C13 C C 0 2.829 -1.680 -0.916 +0B6 O2 O2 O O 0 2.775 -2.541 -1.787 +0B6 C11 C14 C CR6 0 4.143 -1.352 -0.243 +0B6 C15 C15 C CR16 0 5.315 -1.959 -0.676 +0B6 C14 C16 C CR16 0 6.495 -1.647 -0.042 +0B6 C13 C17 C CR6 0 6.481 -0.750 1.016 +0B6 C12 C18 C CR16 0 5.255 -0.193 1.394 +0B6 N4 N4 N N20 0 4.109 -0.488 0.783 +0B6 C16 C19 C CSP 0 7.685 -0.392 1.715 +0B6 N5 N5 N NSP 0 8.644 -0.109 2.270 +0B6 H1 H1 H H 0 -6.280 -0.067 1.194 +0B6 H2 H2 H H 0 -6.209 0.933 2.329 +0B6 H3 H3 H H 0 -2.465 4.526 1.868 +0B6 H4 H4 H H 0 -3.158 3.815 3.084 +0B6 H5 H5 H H 0 -1.515 2.591 0.120 +0B6 H6 H6 H H 0 -3.510 0.891 -2.421 +0B6 H7 H7 H H 0 -2.353 1.956 -2.229 +0B6 H8 H8 H H 0 -3.827 2.288 -1.745 +0B6 H9 H9 H H 0 -1.916 -3.364 -1.443 +0B6 H10 H10 H H 0 0.372 -3.150 -1.143 +0B6 H11 H11 H H 0 -0.100 0.744 -0.234 +0B6 H12 H12 H H 0 1.977 -0.275 0.029 +0B6 H13 H13 H H 0 5.310 -2.558 -1.390 +0B6 H14 H14 H H 0 7.303 -2.044 -0.325 +0B6 H15 H15 H H 0 5.234 0.419 2.112 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0B6 F2 F(C[6a]C[6a]2) +0B6 C19 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(F){1|C<4>,1|N<2>,2|C<3>,2|H<1>} +0B6 C7 C[6a](C[6]C[6]N[6]C)(C[6a]C[6a]F)(C[6a]C[6a]H){1|N<3>,2|H<1>,3|C<3>} +0B6 C2 C[6](C[6a]C[6a]2)(C[6]C[6]H)(N[6]C[6])(CH3){1|C<4>,1|F<1>,1|H<1>,1|N<3>,1|O<2>,2|C<3>} +0B6 N2 N[6](C[6]C[6a]C[6]C)(C[6]O[6]N){1|H<1>,3|C<3>} +0B6 C6 C[6](N[6]C[6])(O[6]C[6])(NHH){2|C<3>,2|C<4>} +0B6 N1 N(C[6]N[6]O[6])(H)2 +0B6 O1 O[6](C[6]C[6]C)(C[6]N[6]N){1|C<4>,1|H<1>} +0B6 C4 C[6](C[6]C[6]H)(O[6]C[6])(CFHH){1|C<3>,1|C<4>,1|N<2>,1|N<3>} +0B6 C5 C(C[6]C[6]O[6])(F)(H)2 +0B6 F1 F(CC[6]HH) +0B6 C3 C[6](C[6]C[6a]N[6]C)(C[6]O[6]C)(H){3|C<3>} +0B6 C1 C(C[6]C[6a]C[6]N[6])(H)3 +0B6 C18 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +0B6 C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +0B6 C9 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|C<4>,1|H<1>} +0B6 C8 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]N)(H){1|C<4>,1|F<1>,1|H<1>,1|N<2>,2|C<3>} +0B6 N3 N(C[6a]C[6a]2)(CC[6a]O)(H) +0B6 C10 C(C[6a]C[6a]N[6a])(NC[6a]H)(O) +0B6 O2 O(CC[6a]N) +0B6 C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNO){1|C<3>,2|H<1>} +0B6 C15 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<2>,1|C<3>} +0B6 C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +0B6 C13 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN){1|C<3>,1|H<1>} +0B6 C12 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +0B6 N4 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +0B6 C16 C(C[6a]C[6a]2)(N) +0B6 N5 N(CC[6a]) +0B6 H1 H(NC[6]H) +0B6 H2 H(NC[6]H) +0B6 H3 H(CC[6]FH) +0B6 H4 H(CC[6]FH) +0B6 H5 H(C[6]C[6]2) +0B6 H6 H(CC[6]HH) +0B6 H7 H(CC[6]HH) +0B6 H8 H(CC[6]HH) +0B6 H9 H(C[6a]C[6a]2) +0B6 H10 H(C[6a]C[6a]2) +0B6 H11 H(C[6a]C[6a]2) +0B6 H12 H(NC[6a]C) +0B6 H13 H(C[6a]C[6a]2) +0B6 H14 H(C[6a]C[6a]2) +0B6 H15 H(C[6a]C[6a]N[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0B6 C5 F1 SINGLE n 1.328 0.0174 1.328 0.0174 -0B6 F2 C19 SINGLE n 1.351 0.0200 1.351 0.0200 -0B6 C4 C5 SINGLE n 1.479 0.0145 1.479 0.0145 -0B6 C4 C3 DOUBLE n 1.362 0.0200 1.362 0.0200 -0B6 C2 C3 SINGLE n 1.506 0.0200 1.506 0.0200 -0B6 O1 C4 SINGLE n 1.389 0.0180 1.389 0.0180 -0B6 C2 C1 SINGLE n 1.516 0.0100 1.516 0.0100 -0B6 C19 C18 DOUBLE y 1.374 0.0100 1.374 0.0100 -0B6 C19 C7 SINGLE y 1.385 0.0100 1.385 0.0100 -0B6 C18 C17 SINGLE y 1.385 0.0100 1.385 0.0100 -0B6 C7 C2 SINGLE n 1.536 0.0100 1.536 0.0100 -0B6 C2 N2 SINGLE n 1.466 0.0158 1.466 0.0158 -0B6 C7 C8 DOUBLE y 1.385 0.0100 1.385 0.0100 -0B6 C6 O1 SINGLE n 1.393 0.0200 1.393 0.0200 -0B6 C17 C9 DOUBLE y 1.388 0.0100 1.388 0.0100 -0B6 N2 C6 DOUBLE n 1.340 0.0200 1.340 0.0200 -0B6 C6 N1 SINGLE n 1.323 0.0200 1.323 0.0200 -0B6 C9 C8 SINGLE y 1.388 0.0100 1.388 0.0100 -0B6 C9 N3 SINGLE n 1.417 0.0100 1.417 0.0100 -0B6 C10 O2 DOUBLE n 1.228 0.0106 1.228 0.0106 -0B6 N3 C10 SINGLE n 1.352 0.0123 1.352 0.0123 -0B6 C10 C11 SINGLE n 1.503 0.0100 1.503 0.0100 -0B6 C11 C15 DOUBLE y 1.385 0.0100 1.385 0.0100 -0B6 C11 N4 SINGLE y 1.338 0.0100 1.338 0.0100 -0B6 C15 C14 SINGLE y 1.383 0.0120 1.383 0.0120 -0B6 C12 N4 DOUBLE y 1.338 0.0130 1.338 0.0130 -0B6 C14 C13 DOUBLE y 1.399 0.0124 1.399 0.0124 -0B6 C13 C12 SINGLE y 1.395 0.0100 1.395 0.0100 -0B6 C13 C16 SINGLE n 1.440 0.0102 1.440 0.0102 -0B6 C16 N5 TRIPLE n 1.149 0.0200 1.149 0.0200 -0B6 N1 H1 SINGLE n 1.016 0.0100 0.875 0.0200 -0B6 N1 H2 SINGLE n 1.016 0.0100 0.875 0.0200 -0B6 C5 H3 SINGLE n 1.089 0.0100 0.971 0.0145 -0B6 C5 H4 SINGLE n 1.089 0.0100 0.971 0.0145 -0B6 C3 H5 SINGLE n 1.082 0.0130 0.954 0.0200 -0B6 C1 H6 SINGLE n 1.089 0.0100 0.969 0.0168 -0B6 C1 H7 SINGLE n 1.089 0.0100 0.969 0.0168 -0B6 C1 H8 SINGLE n 1.089 0.0100 0.969 0.0168 -0B6 C18 H9 SINGLE n 1.082 0.0130 0.941 0.0167 -0B6 C17 H10 SINGLE n 1.082 0.0130 0.939 0.0128 -0B6 C8 H11 SINGLE n 1.082 0.0130 0.934 0.0100 -0B6 N3 H12 SINGLE n 1.016 0.0100 0.876 0.0200 -0B6 C15 H13 SINGLE n 1.082 0.0130 0.939 0.0148 -0B6 C14 H14 SINGLE n 1.082 0.0130 0.943 0.0178 -0B6 C12 H15 SINGLE n 1.082 0.0130 0.945 0.0109 +0B6 C5 F1 SINGLE n 1.323 0.0200 1.323 0.0200 +0B6 F2 C19 SINGLE n 1.353 0.0200 1.353 0.0200 +0B6 C4 C5 SINGLE n 1.473 0.0200 1.473 0.0200 +0B6 C4 C3 DOUBLE n 1.323 0.0102 1.323 0.0102 +0B6 C2 C3 SINGLE n 1.522 0.0189 1.522 0.0189 +0B6 O1 C4 SINGLE n 1.379 0.0167 1.379 0.0167 +0B6 C2 C1 SINGLE n 1.526 0.0117 1.526 0.0117 +0B6 C19 C18 DOUBLE y 1.377 0.0100 1.377 0.0100 +0B6 C19 C7 SINGLE y 1.388 0.0100 1.388 0.0100 +0B6 C18 C17 SINGLE y 1.381 0.0107 1.381 0.0107 +0B6 C7 C2 SINGLE n 1.529 0.0100 1.529 0.0100 +0B6 C2 N2 SINGLE n 1.465 0.0136 1.465 0.0136 +0B6 C7 C8 DOUBLE y 1.390 0.0100 1.390 0.0100 +0B6 C6 O1 SINGLE n 1.381 0.0200 1.381 0.0200 +0B6 C17 C9 DOUBLE y 1.389 0.0105 1.389 0.0105 +0B6 N2 C6 DOUBLE n 1.322 0.0200 1.322 0.0200 +0B6 C6 N1 SINGLE n 1.322 0.0152 1.322 0.0152 +0B6 C9 C8 SINGLE y 1.391 0.0100 1.391 0.0100 +0B6 C9 N3 SINGLE n 1.417 0.0100 1.417 0.0100 +0B6 C10 O2 DOUBLE n 1.224 0.0100 1.224 0.0100 +0B6 N3 C10 SINGLE n 1.350 0.0115 1.350 0.0115 +0B6 C10 C11 SINGLE n 1.503 0.0100 1.503 0.0100 +0B6 C11 C15 DOUBLE y 1.385 0.0100 1.385 0.0100 +0B6 C11 N4 SINGLE y 1.338 0.0100 1.338 0.0100 +0B6 C15 C14 SINGLE y 1.377 0.0100 1.377 0.0100 +0B6 C12 N4 DOUBLE y 1.330 0.0100 1.330 0.0100 +0B6 C14 C13 DOUBLE y 1.390 0.0100 1.390 0.0100 +0B6 C13 C12 SINGLE y 1.399 0.0107 1.399 0.0107 +0B6 C13 C16 SINGLE n 1.438 0.0100 1.438 0.0100 +0B6 C16 N5 TRIPLE n 1.143 0.0104 1.143 0.0104 +0B6 N1 H1 SINGLE n 1.013 0.0120 0.875 0.0200 +0B6 N1 H2 SINGLE n 1.013 0.0120 0.875 0.0200 +0B6 C5 H3 SINGLE n 1.092 0.0100 0.971 0.0160 +0B6 C5 H4 SINGLE n 1.092 0.0100 0.971 0.0160 +0B6 C3 H5 SINGLE n 1.085 0.0150 0.937 0.0104 +0B6 C1 H6 SINGLE n 1.092 0.0100 0.971 0.0107 +0B6 C1 H7 SINGLE n 1.092 0.0100 0.971 0.0107 +0B6 C1 H8 SINGLE n 1.092 0.0100 0.971 0.0107 +0B6 C18 H9 SINGLE n 1.085 0.0150 0.938 0.0142 +0B6 C17 H10 SINGLE n 1.085 0.0150 0.940 0.0138 +0B6 C8 H11 SINGLE n 1.085 0.0150 0.936 0.0100 +0B6 N3 H12 SINGLE n 1.013 0.0120 0.873 0.0200 +0B6 C15 H13 SINGLE n 1.085 0.0150 0.933 0.0200 +0B6 C14 H14 SINGLE n 1.085 0.0150 0.943 0.0163 +0B6 C12 H15 SINGLE n 1.085 0.0150 0.944 0.0108 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -126,79 +175,80 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0B6 F2 C19 C18 117.947 1.50 -0B6 F2 C19 C7 119.285 1.50 -0B6 C18 C19 C7 122.768 1.50 -0B6 C19 C7 C2 120.542 1.50 -0B6 C19 C7 C8 118.915 1.66 -0B6 C2 C7 C8 120.542 1.50 -0B6 C3 C2 C1 110.115 2.66 -0B6 C3 C2 C7 111.501 2.34 -0B6 C3 C2 N2 113.884 2.10 -0B6 C1 C2 C7 110.263 2.03 -0B6 C1 C2 N2 109.088 1.95 -0B6 C7 C2 N2 110.460 2.74 -0B6 C2 N2 C6 118.328 2.71 -0B6 O1 C6 N2 127.326 2.43 -0B6 O1 C6 N1 112.583 1.72 -0B6 N2 C6 N1 120.092 1.93 -0B6 C6 N1 H1 119.889 1.50 -0B6 C6 N1 H2 119.889 1.50 -0B6 H1 N1 H2 120.221 2.14 -0B6 C4 O1 C6 120.862 2.17 -0B6 C5 C4 C3 127.028 1.60 -0B6 C5 C4 O1 111.779 2.20 -0B6 C3 C4 O1 121.194 2.72 -0B6 F1 C5 C4 112.221 1.50 -0B6 F1 C5 H3 109.641 1.50 -0B6 F1 C5 H4 109.641 1.50 -0B6 C4 C5 H3 109.543 1.50 -0B6 C4 C5 H4 109.543 1.50 -0B6 H3 C5 H4 109.375 1.50 -0B6 C4 C3 C2 121.620 3.00 -0B6 C4 C3 H5 119.743 1.50 -0B6 C2 C3 H5 118.637 1.79 -0B6 C2 C1 H6 109.471 1.50 -0B6 C2 C1 H7 109.471 1.50 -0B6 C2 C1 H8 109.471 1.50 -0B6 H6 C1 H7 109.460 1.50 -0B6 H6 C1 H8 109.460 1.50 -0B6 H7 C1 H8 109.460 1.50 -0B6 C19 C18 C17 118.676 1.50 -0B6 C19 C18 H9 120.520 1.50 -0B6 C17 C18 H9 120.804 1.50 -0B6 C18 C17 C9 120.192 1.50 -0B6 C18 C17 H10 119.874 1.50 -0B6 C9 C17 H10 119.935 1.50 -0B6 C17 C9 C8 120.147 2.01 -0B6 C17 C9 N3 119.774 2.93 -0B6 C8 C9 N3 120.080 3.00 -0B6 C7 C8 C9 119.303 1.50 -0B6 C7 C8 H11 120.063 1.50 -0B6 C9 C8 H11 120.634 1.50 -0B6 C9 N3 C10 128.122 1.50 -0B6 C9 N3 H12 116.320 1.66 -0B6 C10 N3 H12 115.558 1.81 -0B6 O2 C10 N3 125.177 1.50 -0B6 O2 C10 C11 121.024 1.50 -0B6 N3 C10 C11 113.799 1.50 -0B6 C10 C11 C15 119.732 1.50 -0B6 C10 C11 N4 117.075 1.50 -0B6 C15 C11 N4 123.193 1.50 -0B6 C11 C15 C14 118.884 1.50 -0B6 C11 C15 H13 120.720 1.50 -0B6 C14 C15 H13 120.395 1.50 -0B6 C15 C14 C13 119.753 1.50 -0B6 C15 C14 H14 120.178 1.50 -0B6 C13 C14 H14 120.069 1.50 -0B6 C14 C13 C12 117.629 1.50 -0B6 C14 C13 C16 122.884 1.50 -0B6 C12 C13 C16 119.486 3.00 -0B6 N4 C12 C13 123.009 1.50 -0B6 N4 C12 H15 118.421 1.50 -0B6 C13 C12 H15 118.570 1.50 -0B6 C11 N4 C12 117.532 1.50 -0B6 C13 C16 N5 177.968 1.50 +0B6 F2 C19 C18 117.967 1.50 +0B6 F2 C19 C7 119.082 1.50 +0B6 C18 C19 C7 122.951 1.50 +0B6 C19 C7 C2 120.529 3.00 +0B6 C19 C7 C8 118.942 2.58 +0B6 C2 C7 C8 120.529 3.00 +0B6 C3 C2 C1 107.650 3.00 +0B6 C3 C2 C7 112.465 1.50 +0B6 C3 C2 N2 113.561 3.00 +0B6 C1 C2 C7 111.045 3.00 +0B6 C1 C2 N2 108.799 3.00 +0B6 C7 C2 N2 110.843 3.00 +0B6 C2 N2 C6 118.677 3.00 +0B6 O1 C6 N2 127.450 3.00 +0B6 O1 C6 N1 112.331 2.83 +0B6 N2 C6 N1 120.220 3.00 +0B6 C6 N1 H1 119.882 2.84 +0B6 C6 N1 H2 119.882 2.84 +0B6 H1 N1 H2 120.237 3.00 +0B6 C4 O1 C6 120.715 3.00 +0B6 C5 C4 C3 126.119 2.78 +0B6 C5 C4 O1 110.812 3.00 +0B6 C3 C4 O1 123.069 3.00 +0B6 F1 C5 C4 112.470 2.67 +0B6 F1 C5 H3 109.740 1.50 +0B6 F1 C5 H4 109.740 1.50 +0B6 C4 C5 H3 109.610 1.61 +0B6 C4 C5 H4 109.610 1.61 +0B6 H3 C5 H4 108.187 1.50 +0B6 C4 C3 C2 121.688 3.00 +0B6 C4 C3 H5 119.790 1.50 +0B6 C2 C3 H5 118.522 3.00 +0B6 C2 C1 H6 109.390 1.50 +0B6 C2 C1 H7 109.390 1.50 +0B6 C2 C1 H8 109.390 1.50 +0B6 H6 C1 H7 109.419 1.50 +0B6 H6 C1 H8 109.419 1.50 +0B6 H7 C1 H8 109.419 1.50 +0B6 C19 C18 C17 118.684 1.50 +0B6 C19 C18 H9 120.422 1.50 +0B6 C17 C18 H9 120.895 1.50 +0B6 C18 C17 C9 120.204 1.50 +0B6 C18 C17 H10 119.905 1.50 +0B6 C9 C17 H10 119.887 1.50 +0B6 C17 C9 C8 119.954 3.00 +0B6 C17 C9 N3 119.864 3.00 +0B6 C8 C9 N3 120.182 3.00 +0B6 C7 C8 C9 119.270 1.50 +0B6 C7 C8 H11 120.302 1.50 +0B6 C9 C8 H11 120.428 1.50 +0B6 C9 N3 C10 127.949 1.50 +0B6 C9 N3 H12 116.376 3.00 +0B6 C10 N3 H12 115.675 3.00 +0B6 O2 C10 N3 125.063 1.50 +0B6 O2 C10 C11 120.979 1.50 +0B6 N3 C10 C11 113.958 1.50 +0B6 C10 C11 C15 119.691 1.50 +0B6 C10 C11 N4 117.154 1.50 +0B6 C15 C11 N4 123.154 1.50 +0B6 C11 C15 C14 118.775 1.50 +0B6 C11 C15 H13 120.715 1.50 +0B6 C14 C15 H13 120.510 1.50 +0B6 C15 C14 C13 119.826 1.50 +0B6 C15 C14 H14 119.812 1.50 +0B6 C13 C14 H14 120.362 1.50 +0B6 C14 C13 C12 118.749 1.50 +0B6 C14 C13 C16 121.287 1.50 +0B6 C12 C13 C16 119.964 1.50 +0B6 N4 C12 C13 122.636 1.50 +0B6 N4 C12 H15 118.344 1.50 +0B6 C13 C12 H15 119.020 1.50 +0B6 C11 N4 C12 116.859 1.50 +0B6 C13 C16 N5 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -209,32 +259,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0B6 const_23 C9 C17 C18 C19 0.000 10.0 2 -0B6 const_28 C18 C17 C9 N3 180.000 10.0 2 -0B6 const_32 C7 C8 C9 N3 180.000 10.0 2 -0B6 sp2_sp2_15 C17 C9 N3 C10 180.000 5.0 2 -0B6 sp2_sp2_21 O2 C10 N3 C9 0.000 5.0 2 -0B6 sp2_sp2_25 O2 C10 C11 C15 0.000 5.0 2 -0B6 const_20 C17 C18 C19 F2 180.000 10.0 2 -0B6 const_42 F2 C19 C7 C2 0.000 10.0 2 -0B6 const_sp2_sp2_3 C10 C11 C15 C14 180.000 5.0 2 -0B6 const_44 C10 C11 N4 C12 180.000 10.0 2 -0B6 const_sp2_sp2_5 C13 C14 C15 C11 0.000 5.0 2 -0B6 const_11 C16 C13 C14 C15 180.000 10.0 2 -0B6 const_14 N4 C12 C13 C16 180.000 10.0 2 -0B6 other_tor_1 N5 C16 C13 C14 90.000 10.0 1 -0B6 const_17 C13 C12 N4 C11 0.000 10.0 2 -0B6 const_35 C19 C7 C8 C9 0.000 10.0 2 -0B6 sp2_sp3_14 C19 C7 C2 C1 -90.000 10.0 6 -0B6 sp2_sp3_2 C4 C3 C2 C1 120.000 10.0 6 -0B6 sp3_sp3_1 H6 C1 C2 C3 180.000 10.0 3 -0B6 sp2_sp3_20 C6 N2 C2 C1 120.000 10.0 6 -0B6 sp2_sp2_10 N1 C6 N2 C2 180.000 5.0 2 -0B6 sp2_sp2_11 O1 C6 N1 H1 180.000 5.0 2 -0B6 sp2_sp2_8 N1 C6 O1 C4 180.000 5.0 2 -0B6 sp2_sp2_6 C5 C4 O1 C6 180.000 5.0 2 -0B6 sp2_sp2_2 C2 C3 C4 C5 180.000 5.0 2 -0B6 sp2_sp3_8 C3 C4 C5 F1 -90.000 10.0 6 +0B6 const_0 C9 C17 C18 C19 0.000 0.0 1 +0B6 const_1 C18 C17 C9 N3 180.000 0.0 1 +0B6 const_2 C7 C8 C9 N3 180.000 0.0 1 +0B6 sp2_sp2_1 C17 C9 N3 C10 180.000 5.0 2 +0B6 sp2_sp2_2 O2 C10 N3 C9 0.000 5.0 2 +0B6 sp2_sp2_3 O2 C10 C11 C15 0.000 5.0 2 +0B6 const_3 C17 C18 C19 F2 180.000 0.0 1 +0B6 const_4 F2 C19 C7 C2 0.000 0.0 1 +0B6 const_5 C10 C11 C15 C14 180.000 0.0 1 +0B6 const_6 C10 C11 N4 C12 180.000 0.0 1 +0B6 const_7 C13 C14 C15 C11 0.000 0.0 1 +0B6 const_8 C16 C13 C14 C15 180.000 0.0 1 +0B6 const_9 N4 C12 C13 C16 180.000 0.0 1 +0B6 const_10 C13 C12 N4 C11 0.000 0.0 1 +0B6 const_11 C19 C7 C8 C9 0.000 0.0 1 +0B6 sp2_sp3_1 C19 C7 C2 C1 -90.000 20.0 6 +0B6 sp2_sp3_2 C4 C3 C2 C1 120.000 20.0 6 +0B6 sp3_sp3_1 H6 C1 C2 C3 180.000 10.0 3 +0B6 sp2_sp3_3 C6 N2 C2 C1 120.000 20.0 6 +0B6 sp2_sp2_4 N1 C6 N2 C2 180.000 5.0 1 +0B6 sp2_sp2_5 O1 C6 N1 H1 180.000 5.0 2 +0B6 sp2_sp2_6 N1 C6 O1 C4 180.000 5.0 1 +0B6 sp2_sp2_7 C5 C4 O1 C6 180.000 5.0 1 +0B6 sp2_sp2_8 C2 C3 C4 C5 180.000 5.0 1 +0B6 sp2_sp3_4 C3 C4 C5 F1 -90.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -243,77 +293,104 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -0B6 chir_1 C2 N2 C7 C3 positive +0B6 chir_1 C2 N2 C7 C3 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0B6 plan-1 C17 0.020 -0B6 plan-1 C18 0.020 -0B6 plan-1 C19 0.020 -0B6 plan-1 C2 0.020 -0B6 plan-1 C7 0.020 -0B6 plan-1 C8 0.020 -0B6 plan-1 C9 0.020 -0B6 plan-1 F2 0.020 -0B6 plan-1 H10 0.020 -0B6 plan-1 H11 0.020 -0B6 plan-1 H9 0.020 -0B6 plan-1 N3 0.020 -0B6 plan-2 C10 0.020 -0B6 plan-2 C11 0.020 -0B6 plan-2 C12 0.020 -0B6 plan-2 C13 0.020 -0B6 plan-2 C14 0.020 -0B6 plan-2 C15 0.020 -0B6 plan-2 C16 0.020 -0B6 plan-2 H13 0.020 -0B6 plan-2 H14 0.020 -0B6 plan-2 H15 0.020 -0B6 plan-2 N4 0.020 -0B6 plan-3 C6 0.020 -0B6 plan-3 N1 0.020 -0B6 plan-3 N2 0.020 -0B6 plan-3 O1 0.020 -0B6 plan-4 C6 0.020 -0B6 plan-4 H1 0.020 -0B6 plan-4 H2 0.020 -0B6 plan-4 N1 0.020 -0B6 plan-5 C3 0.020 -0B6 plan-5 C4 0.020 -0B6 plan-5 C5 0.020 -0B6 plan-5 O1 0.020 -0B6 plan-6 C2 0.020 -0B6 plan-6 C3 0.020 -0B6 plan-6 C4 0.020 -0B6 plan-6 H5 0.020 -0B6 plan-7 C10 0.020 -0B6 plan-7 C9 0.020 -0B6 plan-7 H12 0.020 -0B6 plan-7 N3 0.020 -0B6 plan-8 C10 0.020 -0B6 plan-8 C11 0.020 -0B6 plan-8 N3 0.020 -0B6 plan-8 O2 0.020 +0B6 plan-1 C17 0.020 +0B6 plan-1 C18 0.020 +0B6 plan-1 C19 0.020 +0B6 plan-1 C2 0.020 +0B6 plan-1 C7 0.020 +0B6 plan-1 C8 0.020 +0B6 plan-1 C9 0.020 +0B6 plan-1 F2 0.020 +0B6 plan-1 H10 0.020 +0B6 plan-1 H11 0.020 +0B6 plan-1 H9 0.020 +0B6 plan-1 N3 0.020 +0B6 plan-2 C10 0.020 +0B6 plan-2 C11 0.020 +0B6 plan-2 C12 0.020 +0B6 plan-2 C13 0.020 +0B6 plan-2 C14 0.020 +0B6 plan-2 C15 0.020 +0B6 plan-2 C16 0.020 +0B6 plan-2 H13 0.020 +0B6 plan-2 H14 0.020 +0B6 plan-2 H15 0.020 +0B6 plan-2 N4 0.020 +0B6 plan-3 C6 0.020 +0B6 plan-3 N1 0.020 +0B6 plan-3 N2 0.020 +0B6 plan-3 O1 0.020 +0B6 plan-4 C6 0.020 +0B6 plan-4 H1 0.020 +0B6 plan-4 H2 0.020 +0B6 plan-4 N1 0.020 +0B6 plan-5 C3 0.020 +0B6 plan-5 C4 0.020 +0B6 plan-5 C5 0.020 +0B6 plan-5 O1 0.020 +0B6 plan-6 C2 0.020 +0B6 plan-6 C3 0.020 +0B6 plan-6 C4 0.020 +0B6 plan-6 H5 0.020 +0B6 plan-7 C10 0.020 +0B6 plan-7 C9 0.020 +0B6 plan-7 H12 0.020 +0B6 plan-7 N3 0.020 +0B6 plan-8 C10 0.020 +0B6 plan-8 C11 0.020 +0B6 plan-8 N3 0.020 +0B6 plan-8 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0B6 ring-1 C2 NO +0B6 ring-1 N2 NO +0B6 ring-1 C6 NO +0B6 ring-1 O1 NO +0B6 ring-1 C4 NO +0B6 ring-1 C3 NO +0B6 ring-2 C19 YES +0B6 ring-2 C7 YES +0B6 ring-2 C18 YES +0B6 ring-2 C17 YES +0B6 ring-2 C9 YES +0B6 ring-2 C8 YES +0B6 ring-3 C11 YES +0B6 ring-3 C15 YES +0B6 ring-3 C14 YES +0B6 ring-3 C13 YES +0B6 ring-3 C12 YES +0B6 ring-3 N4 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0B6 InChI InChI 1.03 InChI=1S/C19H15F2N5O2/c1-19(7-13(8-20)28-18(23)26-19)14-6-12(3-4-15(14)21)25-17(27)16-5-2-11(9-22)10-24-16/h2-7,10H,8H2,1H3,(H2,23,26)(H,25,27)/t19-/m0/s1 -0B6 InChIKey InChI 1.03 ORHZQSYKGHHDOP-IBGZPJMESA-N -0B6 SMILES_CANONICAL CACTVS 3.385 C[C@]1(C=C(CF)OC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F -0B6 SMILES CACTVS 3.385 C[C]1(C=C(CF)OC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F -0B6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C[C@]1(C=C(OC(=N1)N)CF)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N -0B6 SMILES "OpenEye OEToolkits" 2.0.6 CC1(C=C(OC(=N1)N)CF)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N +0B6 InChI InChI 1.03 "InChI=1S/C19H15F2N5O2/c1-19(7-13(8-20)28-18(23)26-19)14-6-12(3-4-15(14)21)25-17(27)16-5-2-11(9-22)10-24-16/h2-7,10H,8H2,1H3,(H2,23,26)(H,25,27)/t19-/m0/s1" +0B6 InChIKey InChI 1.03 ORHZQSYKGHHDOP-IBGZPJMESA-N +0B6 SMILES_CANONICAL CACTVS 3.385 "C[C@]1(C=C(CF)OC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F" +0B6 SMILES CACTVS 3.385 "C[C]1(C=C(CF)OC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F" +0B6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@]1(C=C(OC(=N1)N)CF)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N" +0B6 SMILES "OpenEye OEToolkits" 2.0.6 "CC1(C=C(OC(=N1)N)CF)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0B6 acedrg 243 "dictionary generator" -0B6 acedrg_database 11 "data source" -0B6 rdkit 2017.03.2 "Chemoinformatics tool" -0B6 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0B6 acedrg 326 "dictionary generator" +0B6 acedrg_database 12 "data source" +0B6 rdkit 2023.03.3 "Chemoinformatics tool" +0B6 servalcat 0.4.120 'optimization tool' diff --git a/0/0C5.cif b/0/0C5.cif index 7499447d3..6d87b349e 100644 --- a/0/0C5.cif +++ b/0/0C5.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,105 +7,149 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0C5 0C5 "4-({4-[(2-cyanophenyl)amino]pyrimidin-2-yl}amino)benzoic acid" NON-POLYMER 37 25 . -# +0C5 0C5 "4-({4-[(2-cyanophenyl)amino]pyrimidin-2-yl}amino)benzoic acid" NON-POLYMER 37 25 . + data_comp_0C5 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0C5 O01 O O 0 -7.915 36.408 10.668 -0C5 C02 C C 0 -8.612 35.942 11.588 -0C5 C03 C CR6 0 -8.530 34.468 11.850 -0C5 C04 C CR16 0 -9.688 33.708 11.977 -0C5 C05 C CR16 0 -9.620 32.348 12.218 -0C5 C06 C CR16 0 -7.296 33.840 11.971 -0C5 C07 C CR16 0 -7.215 32.482 12.216 -0C5 C08 C CR6 0 -8.378 31.716 12.344 -0C5 N09 N NH1 0 -8.289 30.323 12.582 -0C5 C10 C CR6 0 -7.701 29.354 11.832 -0C5 N11 N NRD6 0 -7.105 29.744 10.686 -0C5 C12 C CR6 0 -6.514 28.811 9.924 -0C5 N13 N NH1 0 -5.910 29.234 8.752 -0C5 C14 C CR6 0 -5.752 30.558 8.271 -0C5 C15 C CR16 0 -6.863 31.352 7.996 -0C5 C16 C CR16 0 -6.710 32.651 7.531 -0C5 C17 C CR16 0 -5.443 33.175 7.327 -0C5 C18 C CR16 0 -4.325 32.409 7.589 -0C5 C19 C CR6 0 -4.463 31.102 8.061 -0C5 C20 C CSP 0 -3.290 30.313 8.331 -0C5 N21 N NSP 0 -2.328 29.717 8.529 -0C5 C22 C CR16 0 -6.519 27.466 10.309 -0C5 C23 C CR16 0 -7.153 27.154 11.498 -0C5 N24 N NRD6 0 -7.747 28.074 12.271 -0C5 O25 O OC -1 -9.375 36.616 12.303 -0C5 H1 H H 0 -10.530 34.122 11.897 -0C5 H2 H H 0 -10.411 31.844 12.301 -0C5 H3 H H 0 -6.505 34.343 11.888 -0C5 H4 H H 0 -6.373 32.067 12.293 -0C5 H5 H H 0 -8.668 30.043 13.320 -0C5 H6 H H 0 -5.590 28.587 8.247 -0C5 H7 H H 0 -7.725 31.003 8.136 -0C5 H8 H H 0 -7.472 33.176 7.351 -0C5 H9 H H 0 -5.344 34.058 7.008 -0C5 H10 H H 0 -3.468 32.771 7.448 -0C5 H11 H H 0 -6.108 26.806 9.780 -0C5 H12 H H 0 -7.168 26.252 11.777 +0C5 O01 O01 O O 0 -8.248 36.820 11.902 +0C5 C02 C02 C C 0 -9.044 36.086 12.545 +0C5 C03 C03 C CR6 0 -8.853 34.571 12.507 +0C5 C04 C04 C CR16 0 -9.710 33.725 13.204 +0C5 C05 C05 C CR16 0 -9.539 32.356 13.170 +0C5 C06 C06 C CR16 0 -7.817 34.000 11.773 +0C5 C07 C07 C CR16 0 -7.646 32.633 11.732 +0C5 C08 C08 C CR6 0 -8.494 31.780 12.444 +0C5 N09 N09 N NH1 0 -8.384 30.361 12.440 +0C5 C10 C10 C CR6 0 -7.697 29.425 11.717 +0C5 N11 N11 N N20 0 -6.979 29.805 10.652 +0C5 C12 C12 C CR6 0 -6.332 28.878 9.929 +0C5 N13 N13 N NH1 0 -5.575 29.287 8.837 +0C5 C14 C14 C CR6 0 -5.493 30.508 8.098 +0C5 C15 C15 C CR16 0 -6.506 31.475 8.108 +0C5 C16 C16 C CR16 0 -6.390 32.652 7.392 +0C5 C17 C17 C CR16 0 -5.248 32.926 6.668 +0C5 C18 C18 C CR16 0 -4.215 32.018 6.648 +0C5 C19 C19 C CR6 0 -4.319 30.814 7.361 +0C5 C20 C20 C CSP 0 -3.222 29.885 7.322 +0C5 N21 N21 N NSP 0 -2.350 29.146 7.291 +0C5 C22 C22 C CR16 0 -6.354 27.537 10.325 +0C5 C23 C23 C CR16 0 -7.115 27.233 11.434 +0C5 N24 N24 N N20 0 -7.792 28.150 12.150 +0C5 O25 O25 O OC -1 -9.993 36.568 13.217 +0C5 H1 H1 H H 0 -10.418 34.084 13.708 +0C5 H2 H2 H H 0 -10.131 31.803 13.650 +0C5 H3 H3 H H 0 -7.223 34.549 11.292 +0C5 H4 H4 H H 0 -6.935 32.275 11.237 +0C5 H5 H5 H H 0 -8.870 29.975 13.064 +0C5 H6 H6 H H 0 -5.070 28.640 8.524 +0C5 H7 H7 H H 0 -7.299 31.305 8.583 +0C5 H8 H8 H H 0 -7.098 33.276 7.405 +0C5 H9 H9 H H 0 -5.175 33.736 6.187 +0C5 H10 H10 H H 0 -3.435 32.208 6.152 +0C5 H11 H11 H H 0 -5.895 26.871 9.838 +0C5 H12 H12 H H 0 -7.160 26.330 11.709 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0C5 O01 O(CC[6a]O) +0C5 C02 C(C[6a]C[6a]2)(O)2 +0C5 C03 C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>} +0C5 C04 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +0C5 C05 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +0C5 C06 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +0C5 C07 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +0C5 C08 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,2|H<1>} +0C5 N09 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +0C5 C10 C[6a](N[6a]C[6a])2(NC[6a]H){1|C<3>,1|H<1>,1|N<3>} +0C5 N11 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<3>,1|H<1>} +0C5 C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[6a]H){1|H<1>,1|N<2>,1|N<3>} +0C5 N13 N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(H) +0C5 C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[6a]H){1|C<3>,2|H<1>} +0C5 C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +0C5 C16 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +0C5 C17 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +0C5 C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +0C5 C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CN){1|C<3>,2|H<1>} +0C5 C20 C(C[6a]C[6a]2)(N) +0C5 N21 N(CC[6a]) +0C5 C22 C[6a](C[6a]N[6a]H)(C[6a]N[6a]N)(H){1|C<3>} +0C5 C23 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|N<2>,2|N<3>} +0C5 N24 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){1|C<3>,1|H<1>} +0C5 O25 O(CC[6a]O) +0C5 H1 H(C[6a]C[6a]2) +0C5 H2 H(C[6a]C[6a]2) +0C5 H3 H(C[6a]C[6a]2) +0C5 H4 H(C[6a]C[6a]2) +0C5 H5 H(NC[6a]2) +0C5 H6 H(NC[6a]2) +0C5 H7 H(C[6a]C[6a]2) +0C5 H8 H(C[6a]C[6a]2) +0C5 H9 H(C[6a]C[6a]2) +0C5 H10 H(C[6a]C[6a]2) +0C5 H11 H(C[6a]C[6a]2) +0C5 H12 H(C[6a]C[6a]N[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0C5 C16 C17 SINGLE y 1.383 0.0100 1.383 0.0100 -0C5 C15 C16 DOUBLE y 1.386 0.0100 1.386 0.0100 -0C5 C17 C18 DOUBLE y 1.376 0.0100 1.376 0.0100 -0C5 C14 C15 SINGLE y 1.385 0.0135 1.385 0.0135 -0C5 C18 C19 SINGLE y 1.392 0.0100 1.392 0.0100 -0C5 C14 C19 DOUBLE y 1.410 0.0100 1.410 0.0100 -0C5 N13 C14 SINGLE n 1.402 0.0200 1.402 0.0200 -0C5 C19 C20 SINGLE n 1.438 0.0100 1.438 0.0100 -0C5 C12 N13 SINGLE n 1.377 0.0140 1.377 0.0140 -0C5 C20 N21 TRIPLE n 1.149 0.0200 1.149 0.0200 -0C5 C12 C22 SINGLE y 1.397 0.0100 1.397 0.0100 -0C5 N11 C12 DOUBLE y 1.339 0.0100 1.339 0.0100 -0C5 C22 C23 DOUBLE y 1.375 0.0149 1.375 0.0149 -0C5 O01 C02 DOUBLE n 1.244 0.0200 1.244 0.0200 -0C5 C10 N11 SINGLE y 1.343 0.0119 1.343 0.0119 -0C5 C06 C07 SINGLE y 1.379 0.0100 1.379 0.0100 -0C5 C03 C06 DOUBLE y 1.387 0.0103 1.387 0.0103 -0C5 C23 N24 SINGLE y 1.335 0.0100 1.335 0.0100 -0C5 C07 C08 DOUBLE y 1.394 0.0111 1.394 0.0111 -0C5 C02 C03 SINGLE n 1.498 0.0200 1.498 0.0200 -0C5 C02 O25 SINGLE n 1.244 0.0200 1.244 0.0200 -0C5 C03 C04 SINGLE y 1.387 0.0103 1.387 0.0103 -0C5 C10 N24 DOUBLE y 1.348 0.0100 1.348 0.0100 -0C5 N09 C10 SINGLE n 1.352 0.0129 1.352 0.0129 -0C5 C08 N09 SINGLE n 1.413 0.0102 1.413 0.0102 -0C5 C05 C08 SINGLE y 1.394 0.0111 1.394 0.0111 -0C5 C04 C05 DOUBLE y 1.379 0.0100 1.379 0.0100 -0C5 C04 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -0C5 C05 H2 SINGLE n 1.082 0.0130 0.942 0.0198 -0C5 C06 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -0C5 C07 H4 SINGLE n 1.082 0.0130 0.942 0.0198 -0C5 N09 H5 SINGLE n 1.016 0.0100 0.874 0.0200 -0C5 N13 H6 SINGLE n 1.016 0.0100 0.880 0.0200 -0C5 C15 H7 SINGLE n 1.082 0.0130 0.941 0.0138 -0C5 C16 H8 SINGLE n 1.082 0.0130 0.943 0.0172 -0C5 C17 H9 SINGLE n 1.082 0.0130 0.944 0.0150 -0C5 C18 H10 SINGLE n 1.082 0.0130 0.941 0.0168 -0C5 C22 H11 SINGLE n 1.082 0.0130 0.940 0.0110 -0C5 C23 H12 SINGLE n 1.082 0.0130 0.944 0.0200 +0C5 C16 C17 SINGLE y 1.382 0.0100 1.382 0.0100 +0C5 C15 C16 DOUBLE y 1.383 0.0100 1.383 0.0100 +0C5 C17 C18 DOUBLE y 1.377 0.0100 1.377 0.0100 +0C5 C14 C15 SINGLE y 1.392 0.0135 1.392 0.0135 +0C5 C18 C19 SINGLE y 1.403 0.0100 1.403 0.0100 +0C5 C14 C19 DOUBLE y 1.413 0.0100 1.413 0.0100 +0C5 N13 C14 SINGLE n 1.392 0.0200 1.392 0.0200 +0C5 C19 C20 SINGLE n 1.438 0.0100 1.438 0.0100 +0C5 C12 N13 SINGLE n 1.375 0.0138 1.375 0.0138 +0C5 C20 N21 TRIPLE n 1.143 0.0104 1.143 0.0104 +0C5 C12 C22 SINGLE y 1.398 0.0108 1.398 0.0108 +0C5 N11 C12 DOUBLE y 1.341 0.0100 1.341 0.0100 +0C5 C22 C23 DOUBLE y 1.381 0.0102 1.381 0.0102 +0C5 O01 C02 DOUBLE n 1.255 0.0175 1.255 0.0175 +0C5 C10 N11 SINGLE y 1.338 0.0100 1.338 0.0100 +0C5 C06 C07 SINGLE y 1.379 0.0100 1.379 0.0100 +0C5 C03 C06 DOUBLE y 1.390 0.0100 1.390 0.0100 +0C5 C23 N24 SINGLE y 1.346 0.0100 1.346 0.0100 +0C5 C07 C08 DOUBLE y 1.394 0.0101 1.394 0.0101 +0C5 C02 C03 SINGLE n 1.507 0.0165 1.507 0.0165 +0C5 C02 O25 SINGLE n 1.255 0.0175 1.255 0.0175 +0C5 C03 C04 SINGLE y 1.390 0.0100 1.390 0.0100 +0C5 C10 N24 DOUBLE y 1.347 0.0100 1.347 0.0100 +0C5 N09 C10 SINGLE n 1.356 0.0124 1.356 0.0124 +0C5 C08 N09 SINGLE n 1.414 0.0100 1.414 0.0100 +0C5 C05 C08 SINGLE y 1.394 0.0101 1.394 0.0101 +0C5 C04 C05 DOUBLE y 1.379 0.0100 1.379 0.0100 +0C5 C04 H1 SINGLE n 1.085 0.0150 0.942 0.0169 +0C5 C05 H2 SINGLE n 1.085 0.0150 0.942 0.0189 +0C5 C06 H3 SINGLE n 1.085 0.0150 0.942 0.0169 +0C5 C07 H4 SINGLE n 1.085 0.0150 0.942 0.0189 +0C5 N09 H5 SINGLE n 1.013 0.0120 0.876 0.0200 +0C5 N13 H6 SINGLE n 1.013 0.0120 0.879 0.0200 +0C5 C15 H7 SINGLE n 1.085 0.0150 0.942 0.0140 +0C5 C16 H8 SINGLE n 1.085 0.0150 0.943 0.0182 +0C5 C17 H9 SINGLE n 1.085 0.0150 0.945 0.0183 +0C5 C18 H10 SINGLE n 1.085 0.0150 0.944 0.0152 +0C5 C22 H11 SINGLE n 1.085 0.0150 0.944 0.0100 +0C5 C23 H12 SINGLE n 1.085 0.0150 0.945 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -114,66 +157,67 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0C5 O01 C02 C03 117.791 1.50 -0C5 O01 C02 O25 124.418 1.50 -0C5 C03 C02 O25 117.791 1.50 -0C5 C06 C03 C02 120.420 1.50 -0C5 C06 C03 C04 119.160 1.50 -0C5 C02 C03 C04 120.420 1.50 -0C5 C03 C04 C05 120.791 1.50 -0C5 C03 C04 H1 119.796 1.50 -0C5 C05 C04 H1 119.413 1.50 -0C5 C08 C05 C04 120.202 1.50 -0C5 C08 C05 H2 119.740 1.50 -0C5 C04 C05 H2 120.058 1.50 -0C5 C07 C06 C03 120.791 1.50 -0C5 C07 C06 H3 119.413 1.50 -0C5 C03 C06 H3 119.796 1.50 -0C5 C06 C07 C08 120.202 1.50 -0C5 C06 C07 H4 120.058 1.50 -0C5 C08 C07 H4 119.740 1.50 -0C5 C07 C08 N09 120.572 3.00 -0C5 C07 C08 C05 118.856 1.50 -0C5 N09 C08 C05 120.572 3.00 -0C5 C10 N09 C08 129.384 1.99 -0C5 C10 N09 H5 114.882 1.54 -0C5 C08 N09 H5 115.734 1.50 -0C5 N11 C10 N24 124.316 1.50 -0C5 N11 C10 N09 118.311 2.95 -0C5 N24 C10 N09 117.372 2.94 -0C5 C12 N11 C10 117.500 1.50 -0C5 N13 C12 C22 120.648 2.89 -0C5 N13 C12 N11 117.328 2.42 -0C5 C22 C12 N11 122.024 1.50 -0C5 C14 N13 C12 127.355 2.92 -0C5 C14 N13 H6 117.435 2.00 -0C5 C12 N13 H6 115.210 2.55 -0C5 C15 C14 C19 119.156 1.58 -0C5 C15 C14 N13 121.247 1.50 -0C5 C19 C14 N13 119.597 2.76 -0C5 C16 C15 C14 120.660 1.50 -0C5 C16 C15 H7 119.915 1.50 -0C5 C14 C15 H7 119.425 1.50 -0C5 C17 C16 C15 120.338 1.50 -0C5 C17 C16 H8 119.972 1.50 -0C5 C15 C16 H8 119.690 1.50 -0C5 C16 C17 C18 120.012 1.50 -0C5 C16 C17 H9 120.040 1.50 -0C5 C18 C17 H9 119.949 1.50 -0C5 C17 C18 C19 119.811 1.50 -0C5 C17 C18 H10 120.007 1.50 -0C5 C19 C18 H10 120.182 1.50 -0C5 C18 C19 C14 120.023 1.50 -0C5 C18 C19 C20 120.285 1.50 -0C5 C14 C19 C20 119.692 2.08 -0C5 C19 C20 N21 177.968 1.50 -0C5 C12 C22 C23 117.791 1.50 -0C5 C12 C22 H11 120.815 1.50 -0C5 C23 C22 H11 121.394 1.50 -0C5 C22 C23 N24 122.813 1.50 -0C5 C22 C23 H12 118.565 1.50 -0C5 N24 C23 H12 118.622 1.50 -0C5 C23 N24 C10 115.556 1.50 +0C5 O01 C02 C03 117.818 1.93 +0C5 O01 C02 O25 124.364 2.43 +0C5 C03 C02 O25 117.818 1.93 +0C5 C06 C03 C02 120.354 1.50 +0C5 C06 C03 C04 119.292 1.50 +0C5 C02 C03 C04 120.354 1.50 +0C5 C03 C04 C05 120.664 1.50 +0C5 C03 C04 H1 119.884 1.50 +0C5 C05 C04 H1 119.452 1.50 +0C5 C08 C05 C04 120.282 1.50 +0C5 C08 C05 H2 119.717 1.50 +0C5 C04 C05 H2 120.001 1.50 +0C5 C07 C06 C03 120.664 1.50 +0C5 C07 C06 H3 119.452 1.50 +0C5 C03 C06 H3 119.884 1.50 +0C5 C06 C07 C08 120.282 1.50 +0C5 C06 C07 H4 120.001 1.50 +0C5 C08 C07 H4 119.717 1.50 +0C5 C07 C08 N09 120.592 3.00 +0C5 C07 C08 C05 118.817 1.50 +0C5 N09 C08 C05 120.592 3.00 +0C5 C10 N09 C08 129.169 3.00 +0C5 C10 N09 H5 114.799 3.00 +0C5 C08 N09 H5 116.032 3.00 +0C5 N11 C10 N24 124.107 2.05 +0C5 N11 C10 N09 118.307 3.00 +0C5 N24 C10 N09 117.586 3.00 +0C5 C12 N11 C10 117.255 1.50 +0C5 N13 C12 C22 120.898 3.00 +0C5 N13 C12 N11 117.373 3.00 +0C5 C22 C12 N11 121.730 1.50 +0C5 C14 N13 C12 126.389 3.00 +0C5 C14 N13 H6 117.240 3.00 +0C5 C12 N13 H6 116.371 3.00 +0C5 C15 C14 C19 118.753 2.44 +0C5 C15 C14 N13 121.217 3.00 +0C5 C19 C14 N13 120.030 1.50 +0C5 C16 C15 C14 120.703 1.50 +0C5 C16 C15 H7 119.893 1.50 +0C5 C14 C15 H7 119.404 1.50 +0C5 C17 C16 C15 120.450 1.50 +0C5 C17 C16 H8 119.926 1.50 +0C5 C15 C16 H8 119.623 1.50 +0C5 C16 C17 C18 120.156 1.50 +0C5 C16 C17 H9 119.977 1.50 +0C5 C18 C17 H9 119.867 1.50 +0C5 C17 C18 C19 119.916 1.50 +0C5 C17 C18 H10 119.875 1.50 +0C5 C19 C18 H10 120.208 1.50 +0C5 C18 C19 C14 120.021 2.09 +0C5 C18 C19 C20 120.279 1.50 +0C5 C14 C19 C20 119.699 1.50 +0C5 C19 C20 N21 180.000 3.00 +0C5 C12 C22 C23 117.359 1.50 +0C5 C12 C22 H11 121.011 1.50 +0C5 C23 C22 H11 121.630 1.50 +0C5 C22 C23 N24 124.216 1.50 +0C5 C22 C23 H12 117.824 1.50 +0C5 N24 C23 H12 117.960 1.50 +0C5 C23 N24 C10 115.334 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -184,100 +228,126 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0C5 const_24 N13 C12 N11 C10 180.000 10.0 2 -0C5 sp2_sp2_5 C22 C12 N13 C14 180.000 5.0 2 -0C5 const_27 N13 C12 C22 C23 180.000 10.0 2 -0C5 sp2_sp2_1 C15 C14 N13 C12 180.000 5.0 2 -0C5 const_37 N13 C14 C15 C16 180.000 10.0 2 -0C5 const_58 N13 C14 C19 C20 0.000 10.0 2 -0C5 const_39 C14 C15 C16 C17 0.000 10.0 2 -0C5 const_43 C15 C16 C17 C18 0.000 10.0 2 -0C5 const_47 C16 C17 C18 C19 0.000 10.0 2 -0C5 const_52 C17 C18 C19 C20 180.000 10.0 2 -0C5 other_tor_1 N21 C20 C19 C18 90.000 10.0 1 -0C5 sp2_sp2_9 O01 C02 C03 C06 180.000 5.0 2 -0C5 const_29 C12 C22 C23 N24 0.000 10.0 2 -0C5 const_33 C22 C23 N24 C10 0.000 10.0 2 -0C5 const_61 C02 C03 C04 C05 180.000 10.0 2 -0C5 const_sp2_sp2_3 C02 C03 C06 C07 180.000 5.0 2 -0C5 const_17 C03 C04 C05 C08 0.000 10.0 2 -0C5 const_14 C04 C05 C08 N09 180.000 10.0 2 -0C5 const_sp2_sp2_5 C03 C06 C07 C08 0.000 5.0 2 -0C5 const_10 C06 C07 C08 N09 180.000 10.0 2 -0C5 sp2_sp2_17 C07 C08 N09 C10 180.000 5.0 2 -0C5 sp2_sp2_13 N11 C10 N09 C08 180.000 5.0 2 -0C5 const_22 N09 C10 N11 C12 180.000 10.0 2 -0C5 const_64 N09 C10 N24 C23 180.000 10.0 2 +0C5 const_0 N13 C12 N11 C10 180.000 0.0 1 +0C5 sp2_sp2_1 C22 C12 N13 C14 180.000 5.0 2 +0C5 const_1 N13 C12 C22 C23 180.000 0.0 1 +0C5 sp2_sp2_2 C15 C14 N13 C12 180.000 5.0 2 +0C5 const_2 N13 C14 C15 C16 180.000 0.0 1 +0C5 const_3 N13 C14 C19 C20 0.000 0.0 1 +0C5 const_4 C14 C15 C16 C17 0.000 0.0 1 +0C5 const_5 C15 C16 C17 C18 0.000 0.0 1 +0C5 const_6 C16 C17 C18 C19 0.000 0.0 1 +0C5 const_7 C17 C18 C19 C20 180.000 0.0 1 +0C5 sp2_sp2_3 O01 C02 C03 C06 180.000 5.0 2 +0C5 const_8 C12 C22 C23 N24 0.000 0.0 1 +0C5 const_9 C22 C23 N24 C10 0.000 0.0 1 +0C5 const_10 C02 C03 C04 C05 180.000 0.0 1 +0C5 const_11 C02 C03 C06 C07 180.000 0.0 1 +0C5 const_12 C03 C04 C05 C08 0.000 0.0 1 +0C5 const_13 C04 C05 C08 N09 180.000 0.0 1 +0C5 const_14 C03 C06 C07 C08 0.000 0.0 1 +0C5 const_15 C06 C07 C08 N09 180.000 0.0 1 +0C5 sp2_sp2_4 C07 C08 N09 C10 180.000 5.0 2 +0C5 sp2_sp2_5 N11 C10 N09 C08 180.000 5.0 2 +0C5 const_16 N09 C10 N11 C12 180.000 0.0 1 +0C5 const_17 N09 C10 N24 C23 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0C5 plan-1 C10 0.020 -0C5 plan-1 C12 0.020 -0C5 plan-1 C22 0.020 -0C5 plan-1 C23 0.020 -0C5 plan-1 H11 0.020 -0C5 plan-1 H12 0.020 -0C5 plan-1 N09 0.020 -0C5 plan-1 N11 0.020 -0C5 plan-1 N13 0.020 -0C5 plan-1 N24 0.020 -0C5 plan-2 C14 0.020 -0C5 plan-2 C15 0.020 -0C5 plan-2 C16 0.020 -0C5 plan-2 C17 0.020 -0C5 plan-2 C18 0.020 -0C5 plan-2 C19 0.020 -0C5 plan-2 C20 0.020 -0C5 plan-2 H10 0.020 -0C5 plan-2 H7 0.020 -0C5 plan-2 H8 0.020 -0C5 plan-2 H9 0.020 -0C5 plan-2 N13 0.020 -0C5 plan-3 C02 0.020 -0C5 plan-3 C03 0.020 -0C5 plan-3 C04 0.020 -0C5 plan-3 C05 0.020 -0C5 plan-3 C06 0.020 -0C5 plan-3 C07 0.020 -0C5 plan-3 C08 0.020 -0C5 plan-3 H1 0.020 -0C5 plan-3 H2 0.020 -0C5 plan-3 H3 0.020 -0C5 plan-3 H4 0.020 -0C5 plan-3 N09 0.020 -0C5 plan-4 C02 0.020 -0C5 plan-4 C03 0.020 -0C5 plan-4 O01 0.020 -0C5 plan-4 O25 0.020 -0C5 plan-5 C08 0.020 -0C5 plan-5 C10 0.020 -0C5 plan-5 H5 0.020 -0C5 plan-5 N09 0.020 -0C5 plan-6 C12 0.020 -0C5 plan-6 C14 0.020 -0C5 plan-6 H6 0.020 -0C5 plan-6 N13 0.020 +0C5 plan-1 C10 0.020 +0C5 plan-1 C12 0.020 +0C5 plan-1 C22 0.020 +0C5 plan-1 C23 0.020 +0C5 plan-1 H11 0.020 +0C5 plan-1 H12 0.020 +0C5 plan-1 N09 0.020 +0C5 plan-1 N11 0.020 +0C5 plan-1 N13 0.020 +0C5 plan-1 N24 0.020 +0C5 plan-2 C14 0.020 +0C5 plan-2 C15 0.020 +0C5 plan-2 C16 0.020 +0C5 plan-2 C17 0.020 +0C5 plan-2 C18 0.020 +0C5 plan-2 C19 0.020 +0C5 plan-2 C20 0.020 +0C5 plan-2 H10 0.020 +0C5 plan-2 H7 0.020 +0C5 plan-2 H8 0.020 +0C5 plan-2 H9 0.020 +0C5 plan-2 N13 0.020 +0C5 plan-3 C02 0.020 +0C5 plan-3 C03 0.020 +0C5 plan-3 C04 0.020 +0C5 plan-3 C05 0.020 +0C5 plan-3 C06 0.020 +0C5 plan-3 C07 0.020 +0C5 plan-3 C08 0.020 +0C5 plan-3 H1 0.020 +0C5 plan-3 H2 0.020 +0C5 plan-3 H3 0.020 +0C5 plan-3 H4 0.020 +0C5 plan-3 N09 0.020 +0C5 plan-4 C02 0.020 +0C5 plan-4 C03 0.020 +0C5 plan-4 O01 0.020 +0C5 plan-4 O25 0.020 +0C5 plan-5 C08 0.020 +0C5 plan-5 C10 0.020 +0C5 plan-5 H5 0.020 +0C5 plan-5 N09 0.020 +0C5 plan-6 C12 0.020 +0C5 plan-6 C14 0.020 +0C5 plan-6 H6 0.020 +0C5 plan-6 N13 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0C5 ring-1 C10 YES +0C5 ring-1 N11 YES +0C5 ring-1 C12 YES +0C5 ring-1 C22 YES +0C5 ring-1 C23 YES +0C5 ring-1 N24 YES +0C5 ring-2 C14 YES +0C5 ring-2 C15 YES +0C5 ring-2 C16 YES +0C5 ring-2 C17 YES +0C5 ring-2 C18 YES +0C5 ring-2 C19 YES +0C5 ring-3 C03 YES +0C5 ring-3 C04 YES +0C5 ring-3 C05 YES +0C5 ring-3 C06 YES +0C5 ring-3 C07 YES +0C5 ring-3 C08 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0C5 SMILES ACDLabs 12.01 O=C(O)c1ccc(cc1)Nc2nc(ccn2)Nc3ccccc3C#N -0C5 InChI InChI 1.03 InChI=1S/C18H13N5O2/c19-11-13-3-1-2-4-15(13)22-16-9-10-20-18(23-16)21-14-7-5-12(6-8-14)17(24)25/h1-10H,(H,24,25)(H2,20,21,22,23) -0C5 InChIKey InChI 1.03 MEKVNSMGVQRYJI-UHFFFAOYSA-N -0C5 SMILES_CANONICAL CACTVS 3.370 OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C#N)n2)cc1 -0C5 SMILES CACTVS 3.370 OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C#N)n2)cc1 -0C5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1ccc(c(c1)C#N)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O -0C5 SMILES "OpenEye OEToolkits" 1.7.6 c1ccc(c(c1)C#N)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O +0C5 SMILES ACDLabs 12.01 "O=C(O)c1ccc(cc1)Nc2nc(ccn2)Nc3ccccc3C#N" +0C5 InChI InChI 1.03 "InChI=1S/C18H13N5O2/c19-11-13-3-1-2-4-15(13)22-16-9-10-20-18(23-16)21-14-7-5-12(6-8-14)17(24)25/h1-10H,(H,24,25)(H2,20,21,22,23)" +0C5 InChIKey InChI 1.03 MEKVNSMGVQRYJI-UHFFFAOYSA-N +0C5 SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C#N)n2)cc1" +0C5 SMILES CACTVS 3.370 "OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C#N)n2)cc1" +0C5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C#N)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O" +0C5 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C#N)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0C5 acedrg 243 "dictionary generator" -0C5 acedrg_database 11 "data source" -0C5 rdkit 2017.03.2 "Chemoinformatics tool" -0C5 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0C5 acedrg 326 "dictionary generator" +0C5 acedrg_database 12 "data source" +0C5 rdkit 2023.03.3 "Chemoinformatics tool" +0C5 servalcat 0.4.120 'optimization tool' diff --git a/0/0CG.cif b/0/0CG.cif index ae67498d8..9dfea6a3b 100644 --- a/0/0CG.cif +++ b/0/0CG.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,58 +7,80 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0CG 0CG "prop-2-yn-1-yl trihydrogen diphosphate" NON-POLYMER 15 12 . -# +0CG 0CG "prop-2-yn-1-yl trihydrogen diphosphate" NON-POLYMER 15 12 . + data_comp_0CG -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0CG O20 O O 0 -24.166 0.752 -17.317 -0CG P17 P P 0 -25.082 0.979 -16.140 -0CG O18 O OP -1 -24.561 0.358 -14.867 -0CG O19 O OP -1 -25.463 2.429 -15.967 -0CG O16 O O2 0 -26.452 0.198 -16.486 -0CG P13 P P 0 -26.788 -1.353 -16.719 -0CG O14 O O 0 -28.193 -1.482 -17.209 -0CG O15 O OP -1 -25.688 -1.978 -17.512 -0CG O29 O O2 0 -26.712 -1.920 -15.219 -0CG C28 C CH2 0 -27.640 -1.571 -14.226 -0CG C27 C CSP 0 -28.785 -2.479 -14.227 -0CG C30 C CSP 0 -29.694 -3.215 -14.278 -0CG H4 H H 0 -27.948 -0.655 -14.379 -0CG H5 H H 0 -27.199 -1.604 -13.353 -0CG H6 H H 0 -30.425 -3.821 -14.324 +0CG O20 O20 O O 0 -3.769 0.604 -0.675 +0CG P17 P17 P P 0 -2.805 1.653 -0.157 +0CG O18 O18 O OP -1 -2.171 2.465 -1.270 +0CG O19 O19 O OP -1 -3.414 2.523 0.925 +0CG O16 O16 O O2 0 -1.595 0.840 0.549 +0CG P13 P13 P P 0 -0.561 -0.255 0.005 +0CG O14 O14 O O 0 -1.285 -1.528 -0.239 +0CG O15 O15 O OP -1 0.241 0.339 -1.095 +0CG O29 O29 O O2 0 0.375 -0.427 1.294 +0CG C28 C28 C CH2 0 1.475 -1.327 1.329 +0CG C27 C27 C CSP 0 2.670 -0.749 0.709 +0CG C30 C30 C CSP 0 3.630 -0.285 0.212 +0CG H4 H4 H H 0 1.228 -2.151 0.860 +0CG H5 H5 H H 0 1.668 -1.554 2.263 +0CG H6 H6 H H 0 4.409 0.091 -0.191 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0CG O20 O(PO3) +0CG P17 P(OP)(O)3 +0CG O18 O(PO3) +0CG O19 O(PO3) +0CG O16 O(PO3)2 +0CG P13 P(OC)(OP)(O)2 +0CG O14 O(PO3) +0CG O15 O(PO3) +0CG O29 O(CCHH)(PO3) +0CG C28 C(CC)(OP)(H)2 +0CG C27 C(CHHO)(CH) +0CG C30 C(CC)(H) +0CG H4 H(CCHO) +0CG H5 H(CCHO) +0CG H6 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0CG O20 P17 DOUBLE n 1.509 0.0200 1.509 0.0200 -0CG P13 O14 DOUBLE n 1.493 0.0122 1.493 0.0122 -0CG P13 O15 SINGLE n 1.493 0.0122 1.493 0.0122 -0CG P17 O16 SINGLE n 1.614 0.0178 1.614 0.0178 -0CG P17 O19 SINGLE n 1.509 0.0200 1.509 0.0200 -0CG P17 O18 SINGLE n 1.509 0.0200 1.509 0.0200 -0CG O16 P13 SINGLE n 1.604 0.0133 1.604 0.0133 -0CG P13 O29 SINGLE n 1.604 0.0133 1.604 0.0133 -0CG O29 C28 SINGLE n 1.400 0.0187 1.400 0.0187 -0CG C27 C30 TRIPLE n 1.171 0.0134 1.171 0.0134 -0CG C28 C27 SINGLE n 1.461 0.0100 1.461 0.0100 -0CG C28 H4 SINGLE n 1.089 0.0100 0.978 0.0131 -0CG C28 H5 SINGLE n 1.089 0.0100 0.978 0.0131 -0CG C30 H6 SINGLE n 1.048 0.0100 0.950 0.0200 +0CG O20 P17 DOUBLE n 1.516 0.0200 1.516 0.0200 +0CG P13 O14 DOUBLE n 1.485 0.0100 1.485 0.0100 +0CG P13 O15 SINGLE n 1.485 0.0100 1.485 0.0100 +0CG P17 O16 SINGLE n 1.620 0.0143 1.620 0.0143 +0CG P17 O19 SINGLE n 1.516 0.0200 1.516 0.0200 +0CG P17 O18 SINGLE n 1.516 0.0200 1.516 0.0200 +0CG O16 P13 SINGLE n 1.601 0.0120 1.601 0.0120 +0CG P13 O29 SINGLE n 1.601 0.0120 1.601 0.0120 +0CG O29 C28 SINGLE n 1.421 0.0111 1.421 0.0111 +0CG C27 C30 TRIPLE n 1.177 0.0139 1.177 0.0139 +0CG C28 C27 SINGLE n 1.465 0.0100 1.465 0.0100 +0CG C28 H4 SINGLE n 1.092 0.0100 0.980 0.0185 +0CG C28 H5 SINGLE n 1.092 0.0100 0.980 0.0185 +0CG C30 H6 SINGLE n 1.044 0.0220 0.953 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -67,28 +88,29 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0CG O20 P17 O16 105.965 2.38 -0CG O20 P17 O19 112.716 1.50 -0CG O20 P17 O18 112.716 1.50 -0CG O16 P17 O19 105.965 2.38 -0CG O16 P17 O18 105.965 2.38 -0CG O19 P17 O18 112.716 1.50 -0CG P17 O16 P13 132.584 3.00 -0CG O14 P13 O15 118.411 2.35 -0CG O14 P13 O16 108.816 2.14 -0CG O14 P13 O29 107.912 2.57 -0CG O15 P13 O16 108.816 2.14 -0CG O15 P13 O29 107.912 2.57 -0CG O16 P13 O29 101.065 1.97 -0CG P13 O29 C28 121.496 2.55 -0CG O29 C28 C27 111.252 1.52 -0CG O29 C28 H4 108.980 1.50 -0CG O29 C28 H5 108.980 1.50 -0CG C27 C28 H4 109.475 1.50 -0CG C27 C28 H5 109.475 1.50 -0CG H4 C28 H5 108.291 1.50 -0CG C30 C27 C28 177.445 1.50 -0CG C27 C30 H6 179.396 1.50 +0CG O20 P17 O16 106.004 3.00 +0CG O20 P17 O19 112.609 3.00 +0CG O20 P17 O18 112.609 3.00 +0CG O16 P17 O19 106.004 3.00 +0CG O16 P17 O18 106.004 3.00 +0CG O19 P17 O18 112.609 3.00 +0CG P17 O16 P13 132.613 3.00 +0CG O14 P13 O15 118.805 3.00 +0CG O14 P13 O16 109.053 3.00 +0CG O14 P13 O29 108.662 3.00 +0CG O15 P13 O16 109.053 3.00 +0CG O15 P13 O29 108.662 3.00 +0CG O16 P13 O29 100.260 3.00 +0CG P13 O29 C28 121.760 3.00 +0CG O29 C28 C27 111.971 2.72 +0CG O29 C28 H4 109.004 1.50 +0CG O29 C28 H5 109.004 1.50 +0CG C27 C28 H4 109.639 1.50 +0CG C27 C28 H5 109.639 1.50 +0CG H4 C28 H5 108.240 1.50 +0CG C30 C27 C28 180.000 3.00 +0CG C27 C30 H6 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -99,12 +121,11 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0CG other_tor_1 C28 C27 C30 H6 180.000 10.0 1 -0CG sp3_sp3_3 P13 O16 P17 O20 60.000 10.0 3 -0CG sp3_sp3_6 P17 O16 P13 O14 60.000 10.0 3 -0CG sp3_sp3_9 C28 O29 P13 O14 60.000 10.0 3 -0CG sp3_sp3_10 C27 C28 O29 P13 180.000 10.0 3 -0CG sp3_sp3_13 C30 C27 C28 O29 180.000 10.0 3 +0CG sp3_sp3_1 P13 O16 P17 O20 60.000 10.0 3 +0CG sp3_sp3_2 P17 O16 P13 O14 60.000 10.0 3 +0CG sp3_sp3_3 C28 O29 P13 O14 60.000 10.0 3 +0CG sp3_sp3_4 C27 C28 O29 P13 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -113,27 +134,29 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -0CG chir_1 P17 O16 O19 O18 both -0CG chir_2 P13 O16 O29 O15 both +0CG chir_1 P13 O16 O29 O15 both +0CG chir_2 P17 O16 O19 O18 both + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0CG SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(OCC#C)O -0CG InChI InChI 1.03 InChI=1S/C3H6O7P2/c1-2-3-9-12(7,8)10-11(4,5)6/h1H,3H2,(H,7,8)(H2,4,5,6) -0CG InChIKey InChI 1.03 CEUAGVILADDFJF-UHFFFAOYSA-N -0CG SMILES_CANONICAL CACTVS 3.370 O[P](O)(=O)O[P](O)(=O)OCC#C -0CG SMILES CACTVS 3.370 O[P](O)(=O)O[P](O)(=O)OCC#C -0CG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C#CCOP(=O)(O)OP(=O)(O)O -0CG SMILES "OpenEye OEToolkits" 1.7.6 C#CCOP(=O)(O)OP(=O)(O)O +0CG SMILES ACDLabs 12.01 "O=P(O)(O)OP(=O)(OCC#C)O" +0CG InChI InChI 1.03 "InChI=1S/C3H6O7P2/c1-2-3-9-12(7,8)10-11(4,5)6/h1H,3H2,(H,7,8)(H2,4,5,6)" +0CG InChIKey InChI 1.03 CEUAGVILADDFJF-UHFFFAOYSA-N +0CG SMILES_CANONICAL CACTVS 3.370 "O[P](O)(=O)O[P](O)(=O)OCC#C" +0CG SMILES CACTVS 3.370 "O[P](O)(=O)O[P](O)(=O)OCC#C" +0CG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C#CCOP(=O)(O)OP(=O)(O)O" +0CG SMILES "OpenEye OEToolkits" 1.7.6 "C#CCOP(=O)(O)OP(=O)(O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0CG acedrg 243 "dictionary generator" -0CG acedrg_database 11 "data source" -0CG rdkit 2017.03.2 "Chemoinformatics tool" -0CG refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0CG acedrg 326 "dictionary generator" +0CG acedrg_database 12 "data source" +0CG rdkit 2023.03.3 "Chemoinformatics tool" +0CG servalcat 0.4.120 'optimization tool' diff --git a/0/0E1.cif b/0/0E1.cif index 4cc26ba9b..01f1bc357 100644 --- a/0/0E1.cif +++ b/0/0E1.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,90 +7,127 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0E1 0E1 (7R)-2-hydroxy-7-(propan-2-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile NON-POLYMER 30 16 . -# +0E1 0E1 "(7R)-2-hydroxy-7-(propan-2-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile" NON-POLYMER 30 16 . + data_comp_0E1 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0E1 C1 C CR6 0 9.353 42.808 14.954 -0E1 C2 C CSP 0 9.797 43.001 13.597 -0E1 N3 N NSP 0 10.151 43.065 12.505 -0E1 C4 C CR16 0 9.754 43.683 15.959 -0E1 C5 C CR66 0 9.317 43.491 17.270 -0E1 C6 C CR66 0 8.479 42.396 17.513 -0E1 N7 N NRD6 0 8.089 41.546 16.532 -0E1 C8 C CR6 0 8.502 41.730 15.289 -0E1 O9 O OH1 0 8.077 40.844 14.355 -0E1 C10 C CH2 0 9.718 44.400 18.402 -0E1 O11 O O2 0 8.860 44.244 19.540 -0E1 C12 C CH1 0 8.715 42.880 19.965 -0E1 C13 C CH1 0 8.005 42.863 21.324 -0E1 C14 C CH3 0 8.725 43.759 22.332 -0E1 C15 C CH3 0 7.848 41.436 21.852 -0E1 C16 C CH2 0 7.958 42.107 18.897 -0E1 H1 H H 0 10.333 44.423 15.747 -0E1 H2 H H 0 8.137 39.998 14.505 -0E1 H3 H H 0 9.683 45.329 18.101 -0E1 H4 H H 0 10.639 44.203 18.666 -0E1 H5 H H 0 9.620 42.475 20.086 -0E1 H6 H H 0 7.098 43.233 21.188 -0E1 H7 H H 0 9.688 43.662 22.231 -0E1 H8 H H 0 8.477 43.517 23.241 -0E1 H9 H H 0 8.483 44.688 22.178 -0E1 H10 H H 0 8.663 40.930 21.683 -0E1 H11 H H 0 7.106 40.997 21.401 -0E1 H12 H H 0 7.674 41.445 22.808 -0E1 H13 H H 0 8.039 41.144 19.066 -0E1 H14 H H 0 7.006 42.344 18.933 +0E1 C1 C1 C CR6 0 9.441 42.816 14.940 +0E1 C2 C2 C CSP 0 9.897 42.981 13.589 +0E1 N3 N3 N NSP 0 10.259 43.112 12.513 +0E1 C4 C4 C CR16 0 9.810 43.697 15.946 +0E1 C5 C5 C CR66 0 9.341 43.500 17.244 +0E1 C6 C6 C CR66 0 8.518 42.401 17.477 +0E1 N7 N7 N N20 0 8.157 41.545 16.496 +0E1 C8 C8 C CR6 0 8.607 41.745 15.265 +0E1 O9 O9 O OH1 0 8.240 40.873 14.282 +0E1 C10 C10 C CH2 0 9.688 44.398 18.403 +0E1 O11 O11 O O2 0 8.827 44.245 19.533 +0E1 C12 C12 C CH1 0 8.685 42.865 19.994 +0E1 C13 C13 C CH1 0 7.992 42.844 21.380 +0E1 C14 C14 C CH3 0 8.574 43.890 22.345 +0E1 C15 C15 C CH3 0 7.997 41.452 22.034 +0E1 C16 C16 C CH2 0 7.965 42.112 18.846 +0E1 H1 H1 H H 0 10.379 44.437 15.749 +0E1 H2 H2 H H 0 7.724 40.241 14.564 +0E1 H3 H3 H H 0 9.643 45.329 18.105 +0E1 H4 H4 H H 0 10.612 44.222 18.679 +0E1 H5 H5 H H 0 9.589 42.471 20.110 +0E1 H6 H6 H H 0 7.050 43.089 21.221 +0E1 H7 H7 H H 0 8.459 44.788 21.990 +0E1 H8 H8 H H 0 9.524 43.727 22.484 +0E1 H9 H9 H H 0 8.119 43.840 23.203 +0E1 H10 H10 H H 0 7.534 41.487 22.890 +0E1 H11 H11 H H 0 8.911 41.151 22.182 +0E1 H12 H12 H H 0 7.541 40.805 21.469 +0E1 H13 H13 H H 0 8.028 41.145 19.006 +0E1 H14 H14 H H 0 7.011 42.351 18.851 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0E1 C1 C[6a](C[6a]C[6,6a]H)(C[6a]N[6a]O)(CN){1|C<3>,1|C<4>} +0E1 C2 C(C[6a]C[6a]2)(N) +0E1 N3 N(CC[6a]) +0E1 C4 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]C)(H){1|C<4>,1|N<2>,2|H<1>,2|O<2>} +0E1 C5 C[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a]H)(C[6]O[6]HH){1|C<2>,1|C<3>,1|C<4>,2|H<1>} +0E1 C6 C[6,6a](C[6,6a]C[6a]C[6])(C[6]C[6]HH)(N[6a]C[6a]){1|C<3>,1|C<4>,2|O<2>,4|H<1>} +0E1 N7 N[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]O){1|C<2>,1|C<3>,2|C<4>,2|H<1>} +0E1 C8 C[6a](N[6a]C[6,6a])(C[6a]C[6a]C)(OH){1|C<3>,1|C<4>,1|H<1>} +0E1 O9 O(C[6a]C[6a]N[6a])(H) +0E1 C10 C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{1|C<3>,1|N<2>,2|C<4>,2|H<1>} +0E1 O11 O[6](C[6]C[6,6a]HH)(C[6]C[6]CH){2|C<3>,2|H<1>} +0E1 C12 C[6](C[6]C[6,6a]HH)(O[6]C[6])(CCCH)(H){1|C<3>,1|N<2>,2|H<1>} +0E1 C13 C(C[6]C[6]O[6]H)(CH3)2(H) +0E1 C14 C(CC[6]CH)(H)3 +0E1 C15 C(CC[6]CH)(H)3 +0E1 C16 C[6](C[6,6a]C[6,6a]N[6a])(C[6]O[6]CH)(H)2{1|C<4>,2|C<3>} +0E1 H1 H(C[6a]C[6,6a]C[6a]) +0E1 H2 H(OC[6a]) +0E1 H3 H(C[6]C[6,6a]O[6]H) +0E1 H4 H(C[6]C[6,6a]O[6]H) +0E1 H5 H(C[6]C[6]O[6]C) +0E1 H6 H(CC[6]CC) +0E1 H7 H(CCHH) +0E1 H8 H(CCHH) +0E1 H9 H(CCHH) +0E1 H10 H(CCHH) +0E1 H11 H(CCHH) +0E1 H12 H(CCHH) +0E1 H13 H(C[6]C[6,6a]C[6]H) +0E1 H14 H(C[6]C[6,6a]C[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0E1 C2 N3 TRIPLE n 1.149 0.0200 1.149 0.0200 -0E1 C1 C2 SINGLE n 1.440 0.0102 1.440 0.0102 -0E1 C8 O9 SINGLE n 1.354 0.0164 1.354 0.0164 -0E1 C1 C8 DOUBLE y 1.396 0.0185 1.396 0.0185 -0E1 C1 C4 SINGLE y 1.391 0.0100 1.391 0.0100 -0E1 N7 C8 SINGLE y 1.315 0.0100 1.315 0.0100 -0E1 C4 C5 DOUBLE y 1.395 0.0144 1.395 0.0144 -0E1 C6 N7 DOUBLE y 1.349 0.0100 1.349 0.0100 -0E1 C5 C6 SINGLE y 1.397 0.0100 1.397 0.0100 -0E1 C5 C10 SINGLE n 1.503 0.0120 1.503 0.0120 -0E1 C6 C16 SINGLE n 1.505 0.0100 1.505 0.0100 -0E1 C10 O11 SINGLE n 1.430 0.0100 1.430 0.0100 -0E1 C12 C16 SINGLE n 1.515 0.0100 1.515 0.0100 -0E1 O11 C12 SINGLE n 1.431 0.0100 1.431 0.0100 -0E1 C12 C13 SINGLE n 1.530 0.0100 1.530 0.0100 -0E1 C13 C15 SINGLE n 1.527 0.0100 1.527 0.0100 -0E1 C13 C14 SINGLE n 1.527 0.0100 1.527 0.0100 -0E1 C4 H1 SINGLE n 1.082 0.0130 0.963 0.0200 -0E1 O9 H2 SINGLE n 0.966 0.0059 0.861 0.0200 -0E1 C10 H3 SINGLE n 1.089 0.0100 0.978 0.0110 -0E1 C10 H4 SINGLE n 1.089 0.0100 0.978 0.0110 -0E1 C12 H5 SINGLE n 1.089 0.0100 0.998 0.0200 -0E1 C13 H6 SINGLE n 1.089 0.0100 0.989 0.0148 -0E1 C14 H7 SINGLE n 1.089 0.0100 0.973 0.0146 -0E1 C14 H8 SINGLE n 1.089 0.0100 0.973 0.0146 -0E1 C14 H9 SINGLE n 1.089 0.0100 0.973 0.0146 -0E1 C15 H10 SINGLE n 1.089 0.0100 0.973 0.0146 -0E1 C15 H11 SINGLE n 1.089 0.0100 0.973 0.0146 -0E1 C15 H12 SINGLE n 1.089 0.0100 0.973 0.0146 -0E1 C16 H13 SINGLE n 1.089 0.0100 0.982 0.0193 -0E1 C16 H14 SINGLE n 1.089 0.0100 0.982 0.0193 +0E1 C2 N3 TRIPLE n 1.143 0.0104 1.143 0.0104 +0E1 C1 C2 SINGLE n 1.436 0.0100 1.436 0.0100 +0E1 C8 O9 SINGLE n 1.360 0.0156 1.360 0.0156 +0E1 C1 C8 DOUBLE y 1.398 0.0193 1.398 0.0193 +0E1 C1 C4 SINGLE y 1.392 0.0147 1.392 0.0147 +0E1 N7 C8 SINGLE y 1.321 0.0124 1.321 0.0124 +0E1 C4 C5 DOUBLE y 1.396 0.0102 1.396 0.0102 +0E1 C6 N7 DOUBLE y 1.349 0.0100 1.349 0.0100 +0E1 C5 C6 SINGLE y 1.392 0.0160 1.392 0.0160 +0E1 C5 C10 SINGLE n 1.505 0.0100 1.505 0.0100 +0E1 C6 C16 SINGLE n 1.503 0.0100 1.503 0.0100 +0E1 C10 O11 SINGLE n 1.422 0.0100 1.422 0.0100 +0E1 C12 C16 SINGLE n 1.520 0.0192 1.520 0.0192 +0E1 O11 C12 SINGLE n 1.427 0.0200 1.427 0.0200 +0E1 C12 C13 SINGLE n 1.534 0.0100 1.534 0.0100 +0E1 C13 C15 SINGLE n 1.527 0.0109 1.527 0.0109 +0E1 C13 C14 SINGLE n 1.527 0.0109 1.527 0.0109 +0E1 C4 H1 SINGLE n 1.085 0.0150 0.954 0.0200 +0E1 O9 H2 SINGLE n 0.966 0.0059 0.862 0.0200 +0E1 C10 H3 SINGLE n 1.092 0.0100 0.979 0.0110 +0E1 C10 H4 SINGLE n 1.092 0.0100 0.979 0.0110 +0E1 C12 H5 SINGLE n 1.092 0.0100 0.989 0.0174 +0E1 C13 H6 SINGLE n 1.092 0.0100 0.986 0.0112 +0E1 C14 H7 SINGLE n 1.092 0.0100 0.972 0.0156 +0E1 C14 H8 SINGLE n 1.092 0.0100 0.972 0.0156 +0E1 C14 H9 SINGLE n 1.092 0.0100 0.972 0.0156 +0E1 C15 H10 SINGLE n 1.092 0.0100 0.972 0.0156 +0E1 C15 H11 SINGLE n 1.092 0.0100 0.972 0.0156 +0E1 C15 H12 SINGLE n 1.092 0.0100 0.972 0.0156 +0E1 C16 H13 SINGLE n 1.092 0.0100 0.982 0.0200 +0E1 C16 H14 SINGLE n 1.092 0.0100 0.982 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -99,61 +135,62 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0E1 C2 C1 C8 119.954 1.50 -0E1 C2 C1 C4 120.239 1.50 -0E1 C8 C1 C4 119.807 1.50 -0E1 N3 C2 C1 177.968 1.50 -0E1 C1 C4 C5 121.463 1.50 -0E1 C1 C4 H1 119.188 1.50 -0E1 C5 C4 H1 119.349 1.50 -0E1 C4 C5 C6 117.908 1.50 -0E1 C4 C5 C10 121.649 1.66 -0E1 C6 C5 C10 120.443 1.98 -0E1 N7 C6 C5 121.932 1.50 -0E1 N7 C6 C16 116.306 1.50 -0E1 C5 C6 C16 121.763 1.50 -0E1 C8 N7 C6 118.304 1.50 -0E1 O9 C8 C1 120.803 3.00 -0E1 O9 C8 N7 118.610 3.00 -0E1 C1 C8 N7 120.587 1.50 -0E1 C8 O9 H2 120.000 3.00 -0E1 C5 C10 O11 111.532 1.59 -0E1 C5 C10 H3 109.420 1.50 -0E1 C5 C10 H4 109.420 1.50 -0E1 O11 C10 H3 109.065 1.50 -0E1 O11 C10 H4 109.065 1.50 -0E1 H3 C10 H4 107.947 1.50 -0E1 C10 O11 C12 112.331 1.50 -0E1 C16 C12 O11 108.617 1.50 -0E1 C16 C12 C13 111.163 2.25 -0E1 C16 C12 H5 109.139 1.50 -0E1 O11 C12 C13 108.001 2.29 -0E1 O11 C12 H5 108.995 1.50 -0E1 C13 C12 H5 107.897 1.50 -0E1 C12 C13 C15 110.973 1.50 -0E1 C12 C13 C14 110.973 1.50 -0E1 C12 C13 H6 107.402 1.50 -0E1 C15 C13 C14 111.190 1.53 -0E1 C15 C13 H6 107.645 1.50 -0E1 C14 C13 H6 107.645 1.50 -0E1 C13 C14 H7 110.344 1.74 -0E1 C13 C14 H8 110.344 1.74 -0E1 C13 C14 H9 110.344 1.74 -0E1 H7 C14 H8 109.356 1.50 -0E1 H7 C14 H9 109.356 1.50 -0E1 H8 C14 H9 109.356 1.50 -0E1 C13 C15 H10 110.344 1.74 -0E1 C13 C15 H11 110.344 1.74 -0E1 C13 C15 H12 110.344 1.74 -0E1 H10 C15 H11 109.356 1.50 -0E1 H10 C15 H12 109.356 1.50 -0E1 H11 C15 H12 109.356 1.50 -0E1 C6 C16 C12 111.445 2.09 -0E1 C6 C16 H13 108.638 1.50 -0E1 C6 C16 H14 108.638 1.50 -0E1 C12 C16 H13 109.344 1.50 -0E1 C12 C16 H14 109.344 1.50 -0E1 H13 C16 H14 107.873 1.50 +0E1 C2 C1 C8 119.275 1.50 +0E1 C2 C1 C4 121.142 1.50 +0E1 C8 C1 C4 119.583 2.35 +0E1 N3 C2 C1 180.000 3.00 +0E1 C1 C4 C5 120.633 1.60 +0E1 C1 C4 H1 119.659 1.50 +0E1 C5 C4 H1 119.709 1.50 +0E1 C4 C5 C6 117.672 1.50 +0E1 C4 C5 C10 121.642 3.00 +0E1 C6 C5 C10 120.686 3.00 +0E1 N7 C6 C5 121.722 1.50 +0E1 N7 C6 C16 116.318 1.50 +0E1 C5 C6 C16 121.960 1.50 +0E1 C8 N7 C6 118.039 1.50 +0E1 O9 C8 C1 120.344 3.00 +0E1 O9 C8 N7 117.305 3.00 +0E1 C1 C8 N7 122.351 1.50 +0E1 C8 O9 H2 112.504 1.50 +0E1 C5 C10 O11 111.959 2.27 +0E1 C5 C10 H3 109.283 1.50 +0E1 C5 C10 H4 109.283 1.50 +0E1 O11 C10 H3 108.903 1.50 +0E1 O11 C10 H4 108.903 1.50 +0E1 H3 C10 H4 107.948 1.50 +0E1 C10 O11 C12 111.127 1.50 +0E1 C16 C12 O11 109.153 2.31 +0E1 C16 C12 C13 111.156 3.00 +0E1 C16 C12 H5 108.980 1.50 +0E1 O11 C12 C13 107.615 3.00 +0E1 O11 C12 H5 108.974 1.50 +0E1 C13 C12 H5 107.891 1.50 +0E1 C12 C13 C15 110.904 1.91 +0E1 C12 C13 C14 110.904 1.91 +0E1 C12 C13 H6 107.273 2.76 +0E1 C15 C13 C14 111.239 1.50 +0E1 C15 C13 H6 107.786 1.50 +0E1 C14 C13 H6 107.786 1.50 +0E1 C13 C14 H7 109.981 3.00 +0E1 C13 C14 H8 109.981 3.00 +0E1 C13 C14 H9 109.981 3.00 +0E1 H7 C14 H8 109.348 1.81 +0E1 H7 C14 H9 109.348 1.81 +0E1 H8 C14 H9 109.348 1.81 +0E1 C13 C15 H10 109.981 3.00 +0E1 C13 C15 H11 109.981 3.00 +0E1 C13 C15 H12 109.981 3.00 +0E1 H10 C15 H11 109.348 1.81 +0E1 H10 C15 H12 109.348 1.81 +0E1 H11 C15 H12 109.348 1.81 +0E1 C6 C16 C12 111.466 3.00 +0E1 C6 C16 H13 108.887 1.50 +0E1 C6 C16 H14 108.887 1.50 +0E1 C12 C16 H13 109.396 1.50 +0E1 C12 C16 H14 109.396 1.50 +0E1 H13 C16 H14 107.850 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -164,22 +201,22 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0E1 other_tor_1 N3 C2 C1 C8 90.000 10.0 1 -0E1 const_19 C2 C1 C4 C5 180.000 10.0 2 -0E1 const_sp2_sp2_8 C2 C1 C8 O9 0.000 5.0 2 -0E1 sp3_sp3_11 C13 C12 O11 C10 180.000 10.0 3 -0E1 sp3_sp3_17 C16 C12 C13 C15 -60.000 10.0 3 -0E1 sp3_sp3_4 C13 C12 C16 C6 -60.000 10.0 3 -0E1 sp3_sp3_34 C15 C13 C14 H7 180.000 10.0 3 -0E1 sp3_sp3_28 C14 C13 C15 H10 60.000 10.0 3 -0E1 const_13 C1 C4 C5 C6 0.000 10.0 2 -0E1 const_sp2_sp2_1 C4 C5 C6 N7 0.000 5.0 2 -0E1 sp2_sp3_10 C4 C5 C10 O11 180.000 10.0 6 -0E1 sp2_sp3_4 N7 C6 C16 C12 180.000 10.0 6 -0E1 const_11 C5 C6 N7 C8 0.000 10.0 2 -0E1 const_10 O9 C8 N7 C6 180.000 10.0 2 -0E1 sp2_sp2_1 C1 C8 O9 H2 180.000 5.0 2 -0E1 sp3_sp3_13 C5 C10 O11 C12 60.000 10.0 3 +0E1 const_0 C2 C1 C4 C5 180.000 0.0 1 +0E1 const_1 C2 C1 C8 O9 0.000 0.0 1 +0E1 sp3_sp3_1 C13 C12 O11 C10 180.000 10.0 3 +0E1 sp3_sp3_2 C16 C12 C13 C15 -60.000 10.0 3 +0E1 sp3_sp3_3 C13 C12 C16 C6 -60.000 10.0 3 +0E1 sp3_sp3_4 C15 C13 C14 H7 180.000 10.0 3 +0E1 sp3_sp3_5 C14 C13 C15 H10 60.000 10.0 3 +0E1 const_2 C1 C4 C5 C6 0.000 0.0 1 +0E1 const_3 C4 C5 C6 N7 0.000 0.0 1 +0E1 sp2_sp3_1 C4 C5 C10 O11 180.000 20.0 6 +0E1 sp2_sp3_2 N7 C6 C16 C12 180.000 20.0 6 +0E1 const_4 C5 C6 N7 C8 0.000 0.0 1 +0E1 const_5 O9 C8 N7 C6 180.000 0.0 1 +0E1 sp2_sp2_1 C1 C8 O9 H2 180.000 5.0 2 +0E1 sp3_sp3_6 C5 C10 O11 C12 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -188,43 +225,64 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -0E1 chir_1 C12 O11 C13 C16 negative -0E1 chir_2 C13 C12 C15 C14 both +0E1 chir_1 C12 O11 C13 C16 negative +0E1 chir_2 C13 C12 C15 C14 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0E1 plan-1 C1 0.020 -0E1 plan-1 C10 0.020 -0E1 plan-1 C16 0.020 -0E1 plan-1 C2 0.020 -0E1 plan-1 C4 0.020 -0E1 plan-1 C5 0.020 -0E1 plan-1 C6 0.020 -0E1 plan-1 C8 0.020 -0E1 plan-1 H1 0.020 -0E1 plan-1 N7 0.020 -0E1 plan-1 O9 0.020 +0E1 plan-1 C1 0.020 +0E1 plan-1 C10 0.020 +0E1 plan-1 C16 0.020 +0E1 plan-1 C2 0.020 +0E1 plan-1 C4 0.020 +0E1 plan-1 C5 0.020 +0E1 plan-1 C6 0.020 +0E1 plan-1 C8 0.020 +0E1 plan-1 H1 0.020 +0E1 plan-1 N7 0.020 +0E1 plan-1 O9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0E1 ring-1 C1 YES +0E1 ring-1 C4 YES +0E1 ring-1 C5 YES +0E1 ring-1 C6 YES +0E1 ring-1 N7 YES +0E1 ring-1 C8 YES +0E1 ring-2 C5 NO +0E1 ring-2 C6 NO +0E1 ring-2 C10 NO +0E1 ring-2 O11 NO +0E1 ring-2 C12 NO +0E1 ring-2 C16 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0E1 SMILES ACDLabs 12.01 N#Cc1cc2c(nc1O)CC(OC2)C(C)C -0E1 InChI InChI 1.03 InChI=1S/C12H14N2O2/c1-7(2)11-4-10-9(6-16-11)3-8(5-13)12(15)14-10/h3,7,11H,4,6H2,1-2H3,(H,14,15)/t11-/m1/s1 -0E1 InChIKey InChI 1.03 GVUFLWNXLIHNNK-LLVKDONJSA-N -0E1 SMILES_CANONICAL CACTVS 3.370 CC(C)[C@H]1Cc2nc(O)c(cc2CO1)C#N -0E1 SMILES CACTVS 3.370 CC(C)[CH]1Cc2nc(O)c(cc2CO1)C#N -0E1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CC(C)[C@H]1Cc2c(cc(c(n2)O)C#N)CO1 -0E1 SMILES "OpenEye OEToolkits" 1.7.6 CC(C)C1Cc2c(cc(c(n2)O)C#N)CO1 +0E1 SMILES ACDLabs 12.01 "N#Cc1cc2c(nc1O)CC(OC2)C(C)C" +0E1 InChI InChI 1.03 "InChI=1S/C12H14N2O2/c1-7(2)11-4-10-9(6-16-11)3-8(5-13)12(15)14-10/h3,7,11H,4,6H2,1-2H3,(H,14,15)/t11-/m1/s1" +0E1 InChIKey InChI 1.03 GVUFLWNXLIHNNK-LLVKDONJSA-N +0E1 SMILES_CANONICAL CACTVS 3.370 "CC(C)[C@H]1Cc2nc(O)c(cc2CO1)C#N" +0E1 SMILES CACTVS 3.370 "CC(C)[CH]1Cc2nc(O)c(cc2CO1)C#N" +0E1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)[C@H]1Cc2c(cc(c(n2)O)C#N)CO1" +0E1 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)C1Cc2c(cc(c(n2)O)C#N)CO1" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0E1 acedrg 243 "dictionary generator" -0E1 acedrg_database 11 "data source" -0E1 rdkit 2017.03.2 "Chemoinformatics tool" -0E1 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0E1 acedrg 326 "dictionary generator" +0E1 acedrg_database 12 "data source" +0E1 rdkit 2023.03.3 "Chemoinformatics tool" +0E1 servalcat 0.4.120 'optimization tool' diff --git a/0/0FN.cif b/0/0FN.cif index 6fc38b10f..407ec3b85 100644 --- a/0/0FN.cif +++ b/0/0FN.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,66 +7,91 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0FN 0FN 1,3-dioxo-2,3-dihydro-1H-indene-2-carbonitrile NON-POLYMER 18 13 . -# +0FN 0FN 1,3-dioxo-2,3-dihydro-1H-indene-2-carbonitrile NON-POLYMER 18 13 . + data_comp_0FN -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0FN OAH O O 0 22.492 33.813 3.685 -0FN CAC C CR5 0 22.288 34.041 2.510 -0FN CAD C CR56 0 22.739 35.224 1.750 -0FN CAK C CR16 0 23.508 36.298 2.183 -0FN CAL C CR16 0 23.803 37.297 1.272 -0FN CAM C CR16 0 23.343 37.231 -0.040 -0FN CAJ C CR16 0 22.577 36.163 -0.474 -0FN CAE C CR56 0 22.279 35.157 0.438 -0FN CAB C CR5 0 21.490 33.925 0.235 -0FN OAI O O 0 20.926 33.587 -0.784 -0FN CAA C CH1 0 21.513 33.150 1.547 -0FN CAF C CSP 0 22.176 31.842 1.380 -0FN NAG N NSP 0 22.677 30.811 1.289 -0FN H1 H H 0 23.819 36.343 3.069 -0FN H2 H H 0 24.324 38.036 1.544 -0FN H3 H H 0 23.557 37.925 -0.642 -0FN H4 H H 0 22.266 36.119 -1.360 -0FN H5 H H 0 20.595 33.004 1.876 +0FN OAH OAH O O 0 -1.547 2.350 -0.545 +0FN CAC CAC C CR5 0 -1.209 1.197 -0.366 +0FN CAD CAD C CR56 0 0.156 0.669 -0.232 +0FN CAK CAK C CR16 0 1.364 1.355 -0.281 +0FN CAL CAL C CR16 0 2.527 0.627 -0.126 +0FN CAM CAM C CR16 0 2.496 -0.744 0.070 +0FN CAJ CAJ C CR16 0 1.299 -1.432 0.120 +0FN CAE CAE C CR56 0 0.124 -0.707 -0.035 +0FN CAB CAB C CR5 0 -1.264 -1.188 -0.023 +0FN OAI OAI O O 0 -1.655 -2.329 0.127 +0FN CAA CAA C CH1 0 -2.183 0.019 -0.240 +0FN CAF CAF C CSP 0 -3.067 0.207 0.925 +0FN NAG NAG N NSP 0 -3.748 0.352 1.822 +0FN H1 H1 H H 0 1.388 2.284 -0.414 +0FN H2 H2 H H 0 3.359 1.071 -0.156 +0FN H3 H3 H H 0 3.306 -1.215 0.172 +0FN H4 H4 H H 0 1.281 -2.362 0.253 +0FN H5 H5 H H 0 -2.736 -0.083 -1.043 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0FN OAH O(C[5]C[5,6a]C[5]) +0FN CAC C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(O){1|H<1>,1|O<1>,2|C<3>} +0FN CAD C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]O){1|C<2>,1|C<3>,1|O<1>,3|H<1>} +0FN CAK C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>} +0FN CAL C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +0FN CAM C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +0FN CAJ C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>} +0FN CAE C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]O){1|C<2>,1|C<3>,1|O<1>,3|H<1>} +0FN CAB C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(O){1|H<1>,1|O<1>,2|C<3>} +0FN OAI O(C[5]C[5,6a]C[5]) +0FN CAA C[5](C[5]C[5,6a]O)2(CN)(H){2|C<3>} +0FN CAF C(C[5]C[5]2H)(N) +0FN NAG N(CC[5]) +0FN H1 H(C[6a]C[5,6a]C[6a]) +0FN H2 H(C[6a]C[6a]2) +0FN H3 H(C[6a]C[6a]2) +0FN H4 H(C[6a]C[5,6a]C[6a]) +0FN H5 H(C[5]C[5]2C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0FN CAB OAI DOUBLE n 1.214 0.0128 1.214 0.0128 -0FN CAM CAJ SINGLE y 1.380 0.0100 1.380 0.0100 -0FN CAJ CAE DOUBLE y 1.387 0.0100 1.387 0.0100 -0FN CAL CAM DOUBLE y 1.387 0.0114 1.387 0.0114 -0FN CAE CAB SINGLE n 1.477 0.0100 1.477 0.0100 -0FN CAB CAA SINGLE n 1.519 0.0200 1.519 0.0200 -0FN CAD CAE SINGLE y 1.390 0.0100 1.390 0.0100 -0FN CAK CAL SINGLE y 1.380 0.0100 1.380 0.0100 -0FN CAA CAF SINGLE n 1.476 0.0137 1.476 0.0137 -0FN CAC CAA SINGLE n 1.519 0.0200 1.519 0.0200 -0FN CAF NAG TRIPLE n 1.149 0.0200 1.149 0.0200 -0FN CAD CAK DOUBLE y 1.387 0.0100 1.387 0.0100 -0FN CAC CAD SINGLE n 1.477 0.0100 1.477 0.0100 -0FN OAH CAC DOUBLE n 1.214 0.0128 1.214 0.0128 -0FN CAK H1 SINGLE n 1.082 0.0130 0.940 0.0190 -0FN CAL H2 SINGLE n 1.082 0.0130 0.944 0.0187 -0FN CAM H3 SINGLE n 1.082 0.0130 0.944 0.0187 -0FN CAJ H4 SINGLE n 1.082 0.0130 0.940 0.0190 -0FN CAA H5 SINGLE n 1.089 0.0100 0.986 0.0178 +0FN CAB OAI DOUBLE n 1.215 0.0114 1.215 0.0114 +0FN CAM CAJ SINGLE y 1.381 0.0100 1.381 0.0100 +0FN CAJ CAE DOUBLE y 1.390 0.0100 1.390 0.0100 +0FN CAL CAM DOUBLE y 1.384 0.0124 1.384 0.0124 +0FN CAE CAB SINGLE n 1.470 0.0140 1.470 0.0140 +0FN CAB CAA SINGLE n 1.532 0.0200 1.532 0.0200 +0FN CAD CAE SINGLE y 1.391 0.0100 1.391 0.0100 +0FN CAK CAL SINGLE y 1.381 0.0100 1.381 0.0100 +0FN CAA CAF SINGLE n 1.475 0.0100 1.475 0.0100 +0FN CAC CAA SINGLE n 1.532 0.0200 1.532 0.0200 +0FN CAF NAG TRIPLE n 1.135 0.0100 1.135 0.0100 +0FN CAD CAK DOUBLE y 1.390 0.0100 1.390 0.0100 +0FN CAC CAD SINGLE n 1.470 0.0140 1.470 0.0140 +0FN OAH CAC DOUBLE n 1.215 0.0114 1.215 0.0114 +0FN CAK H1 SINGLE n 1.085 0.0150 0.939 0.0171 +0FN CAL H2 SINGLE n 1.085 0.0150 0.943 0.0196 +0FN CAM H3 SINGLE n 1.085 0.0150 0.943 0.0196 +0FN CAJ H4 SINGLE n 1.085 0.0150 0.939 0.0171 +0FN CAA H5 SINGLE n 1.092 0.0100 0.980 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -75,37 +99,38 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0FN CAA CAC CAD 106.787 1.50 -0FN CAA CAC OAH 126.362 1.96 -0FN CAD CAC OAH 126.851 1.50 -0FN CAE CAD CAK 121.070 1.50 -0FN CAE CAD CAC 110.116 1.50 -0FN CAK CAD CAC 128.814 1.50 -0FN CAL CAK CAD 117.958 1.50 -0FN CAL CAK H1 121.047 1.50 -0FN CAD CAK H1 120.995 1.50 -0FN CAM CAL CAK 120.972 1.50 -0FN CAM CAL H2 119.473 1.50 -0FN CAK CAL H2 119.554 1.50 -0FN CAJ CAM CAL 120.972 1.50 -0FN CAJ CAM H3 119.554 1.50 -0FN CAL CAM H3 119.473 1.50 -0FN CAM CAJ CAE 117.958 1.50 -0FN CAM CAJ H4 121.047 1.50 -0FN CAE CAJ H4 120.995 1.50 -0FN CAJ CAE CAB 128.814 1.50 -0FN CAJ CAE CAD 121.070 1.50 -0FN CAB CAE CAD 110.116 1.50 -0FN OAI CAB CAE 126.851 1.50 -0FN OAI CAB CAA 126.362 1.96 -0FN CAE CAB CAA 106.787 1.50 -0FN CAB CAA CAF 111.185 2.75 -0FN CAB CAA CAC 102.792 1.88 -0FN CAB CAA H5 110.367 1.60 -0FN CAF CAA CAC 111.185 2.75 -0FN CAF CAA H5 108.916 2.10 -0FN CAC CAA H5 110.367 1.60 -0FN CAA CAF NAG 177.846 1.50 +0FN CAA CAC CAD 107.678 1.50 +0FN CAA CAC OAH 124.523 2.99 +0FN CAD CAC OAH 127.800 1.50 +0FN CAE CAD CAK 121.153 1.50 +0FN CAE CAD CAC 110.135 1.50 +0FN CAK CAD CAC 128.722 1.50 +0FN CAL CAK CAD 117.890 1.50 +0FN CAL CAK H1 121.050 1.50 +0FN CAD CAK H1 121.060 1.50 +0FN CAM CAL CAK 120.948 1.50 +0FN CAM CAL H2 119.494 1.50 +0FN CAK CAL H2 119.557 1.50 +0FN CAJ CAM CAL 120.948 1.50 +0FN CAJ CAM H3 119.557 1.50 +0FN CAL CAM H3 119.494 1.50 +0FN CAM CAJ CAE 117.890 1.50 +0FN CAM CAJ H4 121.050 1.50 +0FN CAE CAJ H4 121.060 1.50 +0FN CAJ CAE CAB 128.713 1.50 +0FN CAJ CAE CAD 121.162 1.50 +0FN CAB CAE CAD 110.135 1.50 +0FN OAI CAB CAE 127.800 1.50 +0FN OAI CAB CAA 124.523 2.99 +0FN CAE CAB CAA 107.678 1.50 +0FN CAB CAA CAF 110.789 3.00 +0FN CAB CAA CAC 102.847 3.00 +0FN CAB CAA H5 112.370 3.00 +0FN CAF CAA CAC 110.789 3.00 +0FN CAF CAA H5 108.982 1.88 +0FN CAC CAA H5 112.370 3.00 +0FN CAA CAF NAG 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -116,16 +141,17 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0FN sp2_sp3_5 OAH CAC CAA CAF -60.000 10.0 6 -0FN sp2_sp2_7 OAH CAC CAD CAE 180.000 5.0 2 -0FN const_21 CAE CAD CAK CAL 0.000 10.0 2 -0FN const_sp2_sp2_1 CAK CAD CAE CAJ 0.000 5.0 2 -0FN const_17 CAD CAK CAL CAM 0.000 10.0 2 -0FN const_13 CAK CAL CAM CAJ 0.000 10.0 2 -0FN const_sp2_sp2_9 CAE CAJ CAM CAL 0.000 5.0 2 -0FN const_sp2_sp2_7 CAB CAE CAJ CAM 180.000 5.0 2 -0FN sp2_sp2_4 OAI CAB CAE CAJ 0.000 5.0 2 -0FN sp2_sp3_12 OAI CAB CAA CAF 60.000 10.0 6 +0FN sp2_sp3_1 OAH CAC CAA CAF -60.000 20.0 6 +0FN sp2_sp2_1 OAH CAC CAD CAE 180.000 5.0 1 +0FN const_0 CAE CAD CAK CAL 0.000 0.0 1 +0FN const_1 CAK CAD CAE CAJ 0.000 0.0 1 +0FN const_2 CAD CAK CAL CAM 0.000 0.0 1 +0FN const_3 CAK CAL CAM CAJ 0.000 0.0 1 +0FN const_4 CAE CAJ CAM CAL 0.000 0.0 1 +0FN const_5 CAB CAE CAJ CAM 180.000 0.0 1 +0FN sp2_sp2_2 OAI CAB CAE CAJ 0.000 5.0 1 +0FN sp2_sp3_2 OAI CAB CAA CAF 60.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -134,51 +160,71 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -0FN chir_1 CAA CAB CAC CAF both +0FN chir_1 CAA CAB CAC CAF both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0FN plan-1 CAB 0.020 -0FN plan-1 CAC 0.020 -0FN plan-1 CAD 0.020 -0FN plan-1 CAE 0.020 -0FN plan-1 CAJ 0.020 -0FN plan-1 CAK 0.020 -0FN plan-1 CAL 0.020 -0FN plan-1 CAM 0.020 -0FN plan-1 H1 0.020 -0FN plan-1 H2 0.020 -0FN plan-1 H3 0.020 -0FN plan-1 H4 0.020 -0FN plan-2 CAA 0.020 -0FN plan-2 CAC 0.020 -0FN plan-2 CAD 0.020 -0FN plan-2 OAH 0.020 -0FN plan-3 CAA 0.020 -0FN plan-3 CAB 0.020 -0FN plan-3 CAE 0.020 -0FN plan-3 OAI 0.020 +0FN plan-1 CAB 0.020 +0FN plan-1 CAC 0.020 +0FN plan-1 CAD 0.020 +0FN plan-1 CAE 0.020 +0FN plan-1 CAJ 0.020 +0FN plan-1 CAK 0.020 +0FN plan-1 CAL 0.020 +0FN plan-1 CAM 0.020 +0FN plan-1 H1 0.020 +0FN plan-1 H2 0.020 +0FN plan-1 H3 0.020 +0FN plan-1 H4 0.020 +0FN plan-2 CAA 0.020 +0FN plan-2 CAC 0.020 +0FN plan-2 CAD 0.020 +0FN plan-2 OAH 0.020 +0FN plan-3 CAA 0.020 +0FN plan-3 CAB 0.020 +0FN plan-3 CAE 0.020 +0FN plan-3 OAI 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0FN ring-1 CAC NO +0FN ring-1 CAD NO +0FN ring-1 CAE NO +0FN ring-1 CAB NO +0FN ring-1 CAA NO +0FN ring-2 CAD YES +0FN ring-2 CAK YES +0FN ring-2 CAL YES +0FN ring-2 CAM YES +0FN ring-2 CAJ YES +0FN ring-2 CAE YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0FN SMILES ACDLabs 12.01 O=C2c1ccccc1C(=O)C2C#N -0FN InChI InChI 1.03 InChI=1S/C10H5NO2/c11-5-8-9(12)6-3-1-2-4-7(6)10(8)13/h1-4,8H -0FN InChIKey InChI 1.03 GKEKUQYTCADDSQ-UHFFFAOYSA-N -0FN SMILES_CANONICAL CACTVS 3.370 O=C1C(C#N)C(=O)c2ccccc12 -0FN SMILES CACTVS 3.370 O=C1C(C#N)C(=O)c2ccccc12 -0FN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1ccc2c(c1)C(=O)C(C2=O)C#N -0FN SMILES "OpenEye OEToolkits" 1.7.6 c1ccc2c(c1)C(=O)C(C2=O)C#N +0FN SMILES ACDLabs 12.01 "O=C2c1ccccc1C(=O)C2C#N" +0FN InChI InChI 1.03 "InChI=1S/C10H5NO2/c11-5-8-9(12)6-3-1-2-4-7(6)10(8)13/h1-4,8H" +0FN InChIKey InChI 1.03 GKEKUQYTCADDSQ-UHFFFAOYSA-N +0FN SMILES_CANONICAL CACTVS 3.370 "O=C1C(C#N)C(=O)c2ccccc12" +0FN SMILES CACTVS 3.370 "O=C1C(C#N)C(=O)c2ccccc12" +0FN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)C(C2=O)C#N" +0FN SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)C(C2=O)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0FN acedrg 243 "dictionary generator" -0FN acedrg_database 11 "data source" -0FN rdkit 2017.03.2 "Chemoinformatics tool" -0FN refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0FN acedrg 326 "dictionary generator" +0FN acedrg_database 12 "data source" +0FN rdkit 2023.03.3 "Chemoinformatics tool" +0FN servalcat 0.4.120 'optimization tool' diff --git a/0/0JA.cif b/0/0JA.cif index ba20697e6..dab7f23b0 100644 --- a/0/0JA.cif +++ b/0/0JA.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,148 +7,212 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0JA 0JA 2-chloro-3-(1-cyanocyclopropyl)-N-[5-({2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}oxy)-2-fluorophenyl]benzamide NON-POLYMER 57 38 . -# +0JA 0JA "2-chloro-3-(1-cyanocyclopropyl)-N-[5-({2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}oxy)-2-fluorophenyl]benzamide" NON-POLYMER 57 38 . + data_comp_0JA -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0JA F1 F F 0 46.781 -32.025 9.079 -0JA C2 C CR6 0 46.158 -33.230 9.110 -0JA C3 C CR16 0 45.277 -33.517 10.129 -0JA C4 C CR16 0 44.647 -34.754 10.157 -0JA C5 C CR6 0 44.902 -35.663 9.147 -0JA O6 O O2 0 44.340 -36.949 9.069 -0JA C7 C CR6 0 43.037 -37.242 9.398 -0JA C8 C CR16 0 42.028 -36.297 9.094 -0JA C9 C CR16 0 40.714 -36.587 9.395 -0JA C10 C CR56 0 40.418 -37.831 9.969 -0JA N11 N NRD5 0 39.184 -38.370 10.361 -0JA C12 C CR5 0 39.291 -39.583 10.876 -0JA N13 N NH1 0 38.221 -40.339 11.327 -0JA C14 C C 0 38.167 -41.644 11.740 -0JA O15 O O 0 39.105 -42.428 11.658 -0JA C16 C CH1 0 36.856 -42.057 12.271 -0JA C17 C CH2 0 36.841 -42.995 13.449 -0JA C18 C CH2 0 36.475 -41.580 13.646 -0JA S19 S S2 0 40.885 -40.103 10.885 -0JA C20 C CR56 0 41.496 -38.721 10.213 -0JA N21 N NRD6 0 42.768 -38.405 9.913 -0JA C22 C CR16 0 45.797 -35.381 8.136 -0JA C23 C CR6 0 46.434 -34.141 8.092 -0JA N24 N NH1 0 47.364 -33.793 7.064 -0JA C25 C C 0 47.325 -34.165 5.754 -0JA O26 O O 0 46.336 -34.672 5.233 -0JA C27 C CR6 0 48.606 -34.025 4.973 -0JA C28 C CR16 0 49.811 -34.440 5.557 -0JA C29 C CR16 0 51.009 -34.347 4.873 -0JA C30 C CR16 0 51.029 -33.852 3.576 -0JA C31 C CR6 0 49.849 -33.444 2.953 -0JA C32 C CR6 0 48.638 -33.538 3.655 -0JA CL3 CL CL 0 47.159 -33.027 2.893 -0JA C34 C CT 0 49.902 -32.920 1.551 -0JA C35 C CH2 0 50.728 -33.598 0.504 -0JA C36 C CH2 0 49.244 -33.637 0.413 -0JA C37 C CSP 0 49.875 -31.472 1.567 -0JA N38 N NSP 0 49.792 -30.326 1.585 -0JA H1 H H 0 45.105 -32.881 10.802 -0JA H2 H H 0 44.038 -34.962 10.845 -0JA H3 H H 0 42.241 -35.469 8.714 -0JA H4 H H 0 40.029 -35.968 9.217 -0JA H5 H H 0 37.467 -39.888 11.373 -0JA H6 H H 0 36.132 -42.154 11.614 -0JA H7 H H 0 36.130 -43.657 13.491 -0JA H8 H H 0 37.698 -43.293 13.801 -0JA H9 H H 0 35.538 -41.374 13.809 -0JA H10 H H 0 37.107 -41.010 14.118 -0JA H11 H H 0 45.967 -36.016 7.463 -0JA H12 H H 0 48.054 -33.328 7.342 -0JA H13 H H 0 49.807 -34.774 6.437 -0JA H14 H H 0 51.813 -34.622 5.286 -0JA H15 H H 0 51.852 -33.792 3.111 -0JA H16 H H 0 51.212 -33.025 -0.125 -0JA H17 H H 0 51.194 -34.420 0.762 -0JA H18 H H 0 48.810 -33.087 -0.271 -0JA H19 H H 0 48.792 -34.481 0.618 +0JA F1 F1 F F 0 47.041 -32.155 9.155 +0JA C2 C2 C CR6 0 46.301 -33.290 9.146 +0JA C3 C3 C CR16 0 45.425 -33.533 10.176 +0JA C4 C4 C CR16 0 44.669 -34.690 10.154 +0JA C5 C5 C CR6 0 44.830 -35.587 9.113 +0JA O6 O6 O O 0 44.157 -36.803 8.900 +0JA C7 C7 C CR6 0 42.907 -37.120 9.372 +0JA C8 C8 C CR16 0 41.876 -36.155 9.357 +0JA C9 C9 C CR16 0 40.614 -36.498 9.764 +0JA C10 C10 C CR56 0 40.373 -37.827 10.104 +0JA N11 N11 N N20 0 39.154 -38.364 10.532 +0JA C12 C12 C CR5 0 39.224 -39.641 10.773 +0JA N13 N13 N NH1 0 38.120 -40.338 11.221 +0JA C14 C14 C C 0 38.054 -41.677 11.516 +0JA O15 O15 O O 0 38.915 -42.493 11.209 +0JA C16 C16 C CH1 0 36.846 -42.071 12.276 +0JA C17 C17 C CH2 0 36.923 -43.154 13.324 +0JA C18 C18 C CH2 0 36.855 -41.740 13.747 +0JA S19 S19 S S2 0 40.826 -40.287 10.500 +0JA C20 C20 C CR56 0 41.434 -38.740 10.020 +0JA N21 N21 N N20 0 42.675 -38.382 9.612 +0JA C22 C22 C CR16 0 45.694 -35.321 8.081 +0JA C23 C23 C CR6 0 46.481 -34.170 8.095 +0JA N24 N24 N NH1 0 47.408 -33.802 7.055 +0JA C25 C25 C C 0 47.422 -34.181 5.743 +0JA O26 O26 O O 0 46.430 -34.641 5.185 +0JA C27 C27 C CR6 0 48.701 -33.969 4.967 +0JA C28 C28 C CR16 0 49.933 -34.099 5.612 +0JA C29 C29 C CR16 0 51.118 -33.914 4.934 +0JA C30 C30 C CR16 0 51.101 -33.544 3.602 +0JA C31 C31 C CR6 0 49.896 -33.383 2.914 +0JA C32 C32 C CR6 0 48.705 -33.581 3.623 +0JA CL3 CL3 CL CL 0 47.178 -33.366 2.800 +0JA C34 C34 C CT 0 49.902 -32.972 1.469 +0JA C35 C35 C CH2 0 50.819 -33.558 0.425 +0JA C36 C36 C CH2 0 49.376 -33.867 0.379 +0JA C37 C37 C CSP 0 49.638 -31.556 1.332 +0JA N38 N38 N NSP 0 49.432 -30.438 1.224 +0JA H1 H1 H H 0 45.338 -32.917 10.883 +0JA H2 H2 H H 0 44.071 -34.877 10.856 +0JA H3 H3 H H 0 42.056 -35.260 9.133 +0JA H4 H4 H H 0 39.925 -35.858 9.809 +0JA H5 H5 H H 0 37.414 -39.845 11.359 +0JA H6 H6 H H 0 35.986 -41.969 11.801 +0JA H7 H7 H H 0 37.771 -43.624 13.431 +0JA H8 H8 H H 0 36.125 -43.688 13.493 +0JA H9 H9 H H 0 36.024 -41.424 14.146 +0JA H10 H10 H H 0 37.663 -41.336 14.116 +0JA H11 H11 H H 0 45.791 -35.939 7.381 +0JA H12 H12 H H 0 48.018 -33.235 7.319 +0JA H13 H13 H H 0 49.958 -34.365 6.515 +0JA H14 H14 H H 0 51.942 -34.027 5.382 +0JA H15 H15 H H 0 51.917 -33.408 3.145 +0JA H16 H16 H H 0 51.177 -32.948 -0.251 +0JA H17 H17 H H 0 51.429 -34.270 0.706 +0JA H18 H18 H H 0 49.093 -34.769 0.636 +0JA H19 H19 H H 0 48.841 -33.449 -0.326 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0JA F1 F(C[6a]C[6a]2) +0JA C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(F){1|C<3>,2|H<1>} +0JA C3 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|N<3>,1|O<2>} +0JA C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|F<1>,1|H<1>} +0JA C5 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,1|H<1>,1|N<3>} +0JA O6 O(C[6a]C[6a]N[6a])(C[6a]C[6a]2) +0JA C7 C[6a](N[6a]C[5a,6a])(C[6a]C[6a]H)(OC[6a]){1|C<3>,1|H<1>,1|S<2>} +0JA C8 C[6a](C[6a]C[5a,6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|N<2>} +0JA C9 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<3>,1|N<2>,1|O<2>,1|S<2>} +0JA C10 C[5a,6a](C[5a,6a]N[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>} +0JA N11 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|C<3>,1|H<1>,1|N<2>} +0JA C12 C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){1|C<3>,1|N<2>} +0JA N13 N(C[5a]N[5a]S[5a])(CC[3]O)(H) +0JA C14 C(C[3]C[3]2H)(NC[5a]H)(O) +0JA O15 O(CC[3]N) +0JA C16 C[3](C[3]C[3]HH)2(CNO)(H) +0JA C17 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +0JA C18 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +0JA S19 S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]N){2|C<3>} +0JA C20 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a])(S[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>,1|O<2>} +0JA N21 N[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O){1|H<1>,1|N<2>,2|C<3>} +0JA C22 C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|C<3>,1|F<1>,1|H<1>} +0JA C23 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(NCH){1|C<3>,1|H<1>,1|O<2>} +0JA N24 N(C[6a]C[6a]2)(CC[6a]O)(H) +0JA C25 C(C[6a]C[6a]2)(NC[6a]H)(O) +0JA O26 O(CC[6a]N) +0JA C27 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CNO){1|C<3>,1|C<4>,1|H<1>} +0JA C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|H<1>} +0JA C29 C[6a](C[6a]C[6a]H)2(H){1|C<4>,2|C<3>} +0JA C30 C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|Cl<1>,1|C<2>,1|C<3>,1|H<1>,2|C<4>} +0JA C31 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(C[3]C[3]2C){2|C<3>,5|H<1>} +0JA C32 C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]C)(Cl){1|C<2>,1|C<3>,2|C<4>,2|H<1>} +0JA CL3 Cl(C[6a]C[6a]2) +0JA C34 C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(CN){1|Cl<1>,1|H<1>,2|C<3>} +0JA C35 C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2{2|C<3>} +0JA C36 C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2{2|C<3>} +0JA C37 C(C[3]C[6a]C[3]2)(N) +0JA N38 N(CC[3]) +0JA H1 H(C[6a]C[6a]2) +0JA H2 H(C[6a]C[6a]2) +0JA H3 H(C[6a]C[6a]2) +0JA H4 H(C[6a]C[5a,6a]C[6a]) +0JA H5 H(NC[5a]C) +0JA H6 H(C[3]C[3]2C) +0JA H7 H(C[3]C[3]2H) +0JA H8 H(C[3]C[3]2H) +0JA H9 H(C[3]C[3]2H) +0JA H10 H(C[3]C[3]2H) +0JA H11 H(C[6a]C[6a]2) +0JA H12 H(NC[6a]C) +0JA H13 H(C[6a]C[6a]2) +0JA H14 H(C[6a]C[6a]2) +0JA H15 H(C[6a]C[6a]2) +0JA H16 H(C[3]C[3]2H) +0JA H17 H(C[3]C[3]2H) +0JA H18 H(C[3]C[3]2H) +0JA H19 H(C[3]C[3]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0JA C35 C36 SINGLE n 1.490 0.0185 1.490 0.0185 -0JA C34 C35 SINGLE n 1.493 0.0186 1.493 0.0186 -0JA C34 C36 SINGLE n 1.493 0.0186 1.493 0.0186 -0JA C34 C37 SINGLE n 1.448 0.0100 1.448 0.0100 -0JA C31 C34 SINGLE n 1.494 0.0109 1.494 0.0109 -0JA C37 N38 TRIPLE n 1.149 0.0200 1.149 0.0200 -0JA C30 C31 DOUBLE y 1.391 0.0103 1.391 0.0103 -0JA C31 C32 SINGLE y 1.391 0.0111 1.391 0.0111 -0JA C29 C30 SINGLE y 1.387 0.0100 1.387 0.0100 -0JA C32 CL3 SINGLE n 1.734 0.0137 1.734 0.0137 -0JA C27 C32 DOUBLE y 1.395 0.0100 1.395 0.0100 -0JA C28 C29 DOUBLE y 1.381 0.0104 1.381 0.0104 -0JA C27 C28 SINGLE y 1.396 0.0100 1.396 0.0100 -0JA C25 C27 SINGLE n 1.501 0.0100 1.501 0.0100 -0JA C25 O26 DOUBLE n 1.226 0.0100 1.226 0.0100 -0JA N24 C25 SINGLE n 1.351 0.0126 1.351 0.0126 -0JA C23 N24 SINGLE n 1.409 0.0200 1.409 0.0200 -0JA C22 C23 SINGLE y 1.390 0.0100 1.390 0.0100 -0JA C2 C23 DOUBLE y 1.385 0.0129 1.385 0.0129 -0JA C5 C22 DOUBLE y 1.377 0.0110 1.377 0.0110 -0JA F1 C2 SINGLE n 1.357 0.0110 1.357 0.0110 -0JA C2 C3 SINGLE y 1.372 0.0100 1.372 0.0100 -0JA C8 C9 DOUBLE y 1.371 0.0115 1.371 0.0115 -0JA C7 C8 SINGLE y 1.400 0.0146 1.400 0.0146 -0JA C5 O6 SINGLE n 1.401 0.0100 1.401 0.0100 -0JA C4 C5 SINGLE y 1.377 0.0108 1.377 0.0108 -0JA O6 C7 SINGLE n 1.369 0.0100 1.369 0.0100 -0JA C9 C10 SINGLE y 1.396 0.0100 1.396 0.0100 -0JA C7 N21 DOUBLE y 1.297 0.0100 1.297 0.0100 -0JA C10 C20 DOUBLE y 1.399 0.0200 1.399 0.0200 -0JA C10 N11 SINGLE y 1.391 0.0100 1.391 0.0100 -0JA C20 N21 SINGLE y 1.338 0.0176 1.338 0.0176 -0JA S19 C20 SINGLE y 1.695 0.0200 1.695 0.0200 -0JA N11 C12 DOUBLE y 1.300 0.0172 1.300 0.0172 -0JA C12 S19 SINGLE y 1.695 0.0200 1.695 0.0200 -0JA C12 N13 SINGLE n 1.367 0.0190 1.367 0.0190 -0JA C3 C4 DOUBLE y 1.383 0.0100 1.383 0.0100 -0JA N13 C14 SINGLE n 1.358 0.0138 1.358 0.0138 -0JA C14 C16 SINGLE n 1.472 0.0100 1.472 0.0100 -0JA C14 O15 DOUBLE n 1.225 0.0100 1.225 0.0100 -0JA C16 C18 SINGLE n 1.505 0.0106 1.505 0.0106 -0JA C16 C17 SINGLE n 1.505 0.0106 1.505 0.0106 -0JA C17 C18 SINGLE n 1.476 0.0137 1.476 0.0137 -0JA C3 H1 SINGLE n 1.082 0.0130 0.941 0.0159 -0JA C4 H2 SINGLE n 1.082 0.0130 0.942 0.0110 -0JA C8 H3 SINGLE n 1.082 0.0130 0.936 0.0105 -0JA C9 H4 SINGLE n 1.082 0.0130 0.940 0.0191 -0JA N13 H5 SINGLE n 1.016 0.0100 0.878 0.0200 -0JA C16 H6 SINGLE n 1.089 0.0100 0.982 0.0185 -0JA C17 H7 SINGLE n 1.089 0.0100 0.973 0.0200 -0JA C17 H8 SINGLE n 1.089 0.0100 0.973 0.0200 -0JA C18 H9 SINGLE n 1.089 0.0100 0.973 0.0200 -0JA C18 H10 SINGLE n 1.089 0.0100 0.973 0.0200 -0JA C22 H11 SINGLE n 1.082 0.0130 0.942 0.0200 -0JA N24 H12 SINGLE n 1.016 0.0100 0.876 0.0200 -0JA C28 H13 SINGLE n 1.082 0.0130 0.941 0.0168 -0JA C29 H14 SINGLE n 1.082 0.0130 0.945 0.0184 -0JA C30 H15 SINGLE n 1.082 0.0130 0.946 0.0193 -0JA C35 H16 SINGLE n 1.089 0.0100 0.979 0.0179 -0JA C35 H17 SINGLE n 1.089 0.0100 0.979 0.0179 -0JA C36 H18 SINGLE n 1.089 0.0100 0.979 0.0179 -0JA C36 H19 SINGLE n 1.089 0.0100 0.979 0.0179 +0JA C35 C36 SINGLE n 1.487 0.0200 1.487 0.0200 +0JA C34 C35 SINGLE n 1.493 0.0200 1.493 0.0200 +0JA C34 C36 SINGLE n 1.493 0.0200 1.493 0.0200 +0JA C34 C37 SINGLE n 1.447 0.0100 1.447 0.0100 +0JA C31 C34 SINGLE n 1.494 0.0105 1.494 0.0105 +0JA C37 N38 TRIPLE n 1.142 0.0100 1.142 0.0100 +0JA C30 C31 DOUBLE y 1.393 0.0114 1.393 0.0114 +0JA C31 C32 SINGLE y 1.394 0.0100 1.394 0.0100 +0JA C29 C30 SINGLE y 1.387 0.0100 1.387 0.0100 +0JA C32 CL3 SINGLE n 1.739 0.0200 1.739 0.0200 +0JA C27 C32 DOUBLE y 1.389 0.0108 1.389 0.0108 +0JA C28 C29 DOUBLE y 1.382 0.0111 1.382 0.0111 +0JA C27 C28 SINGLE y 1.393 0.0104 1.393 0.0104 +0JA C25 C27 SINGLE n 1.501 0.0100 1.501 0.0100 +0JA C25 O26 DOUBLE n 1.226 0.0100 1.226 0.0100 +0JA N24 C25 SINGLE n 1.353 0.0118 1.353 0.0118 +0JA C23 N24 SINGLE n 1.417 0.0200 1.417 0.0200 +0JA C22 C23 SINGLE y 1.393 0.0100 1.393 0.0100 +0JA C2 C23 DOUBLE y 1.381 0.0106 1.381 0.0106 +0JA C5 C22 DOUBLE y 1.373 0.0100 1.373 0.0100 +0JA F1 C2 SINGLE n 1.355 0.0120 1.355 0.0120 +0JA C2 C3 SINGLE y 1.373 0.0100 1.373 0.0100 +0JA C8 C9 DOUBLE y 1.371 0.0100 1.371 0.0100 +0JA C7 C8 SINGLE y 1.407 0.0100 1.407 0.0100 +0JA C5 O6 SINGLE n 1.397 0.0100 1.397 0.0100 +0JA C4 C5 SINGLE y 1.378 0.0128 1.378 0.0128 +0JA O6 C7 SINGLE n 1.365 0.0100 1.365 0.0100 +0JA C9 C10 SINGLE y 1.396 0.0109 1.396 0.0109 +0JA C7 N21 DOUBLE y 1.301 0.0169 1.301 0.0169 +0JA C10 C20 DOUBLE y 1.395 0.0200 1.395 0.0200 +0JA C10 N11 SINGLE y 1.390 0.0107 1.390 0.0107 +0JA C20 N21 SINGLE y 1.353 0.0133 1.353 0.0133 +0JA S19 C20 SINGLE y 1.736 0.0101 1.736 0.0101 +0JA N11 C12 DOUBLE y 1.298 0.0100 1.298 0.0100 +0JA C12 S19 SINGLE y 1.752 0.0100 1.752 0.0100 +0JA C12 N13 SINGLE n 1.374 0.0102 1.374 0.0102 +0JA C3 C4 DOUBLE y 1.383 0.0100 1.383 0.0100 +0JA N13 C14 SINGLE n 1.358 0.0130 1.358 0.0130 +0JA C14 C16 SINGLE n 1.475 0.0100 1.475 0.0100 +0JA C14 O15 DOUBLE n 1.224 0.0100 1.224 0.0100 +0JA C16 C18 SINGLE n 1.507 0.0101 1.507 0.0101 +0JA C16 C17 SINGLE n 1.507 0.0101 1.507 0.0101 +0JA C17 C18 SINGLE n 1.484 0.0200 1.484 0.0200 +0JA C3 H1 SINGLE n 1.085 0.0150 0.942 0.0164 +0JA C4 H2 SINGLE n 1.085 0.0150 0.941 0.0113 +0JA C8 H3 SINGLE n 1.085 0.0150 0.941 0.0105 +0JA C9 H4 SINGLE n 1.085 0.0150 0.941 0.0169 +0JA N13 H5 SINGLE n 1.013 0.0120 0.867 0.0200 +0JA C16 H6 SINGLE n 1.092 0.0100 0.987 0.0177 +0JA C17 H7 SINGLE n 1.092 0.0100 0.975 0.0200 +0JA C17 H8 SINGLE n 1.092 0.0100 0.975 0.0200 +0JA C18 H9 SINGLE n 1.092 0.0100 0.975 0.0200 +0JA C18 H10 SINGLE n 1.092 0.0100 0.975 0.0200 +0JA C22 H11 SINGLE n 1.085 0.0150 0.940 0.0192 +0JA N24 H12 SINGLE n 1.013 0.0120 0.873 0.0200 +0JA C28 H13 SINGLE n 1.085 0.0150 0.942 0.0169 +0JA C29 H14 SINGLE n 1.085 0.0150 0.945 0.0197 +0JA C30 H15 SINGLE n 1.085 0.0150 0.946 0.0200 +0JA C35 H16 SINGLE n 1.092 0.0100 0.979 0.0194 +0JA C35 H17 SINGLE n 1.092 0.0100 0.979 0.0194 +0JA C36 H18 SINGLE n 1.092 0.0100 0.979 0.0194 +0JA C36 H19 SINGLE n 1.092 0.0100 0.979 0.0194 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -157,113 +220,114 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0JA C23 C2 F1 118.345 1.50 -0JA C23 C2 C3 121.730 1.82 -0JA F1 C2 C3 119.925 1.50 -0JA C2 C3 C4 118.758 1.50 -0JA C2 C3 H1 120.592 1.50 -0JA C4 C3 H1 120.650 1.50 -0JA C5 C4 C3 119.304 1.50 -0JA C5 C4 H2 120.354 1.50 -0JA C3 C4 H2 120.342 1.50 -0JA C22 C5 O6 119.253 3.00 -0JA C22 C5 C4 121.990 1.50 -0JA O6 C5 C4 118.757 2.43 -0JA C5 O6 C7 118.255 1.50 -0JA C8 C7 O6 115.606 1.50 -0JA C8 C7 N21 123.460 1.56 -0JA O6 C7 N21 120.935 1.50 -0JA C9 C8 C7 119.635 1.50 -0JA C9 C8 H3 119.868 1.50 -0JA C7 C8 H3 120.498 1.50 -0JA C8 C9 C10 117.768 1.50 -0JA C8 C9 H4 121.304 1.50 -0JA C10 C9 H4 120.928 1.50 -0JA C9 C10 C20 119.892 2.02 -0JA C9 C10 N11 131.293 1.50 -0JA C20 C10 N11 108.815 1.50 -0JA C10 N11 C12 106.331 1.50 -0JA N11 C12 S19 108.285 3.00 -0JA N11 C12 N13 128.858 3.00 -0JA S19 C12 N13 122.858 3.00 -0JA C12 N13 C14 124.962 2.96 -0JA C12 N13 H5 117.165 2.70 -0JA C14 N13 H5 117.873 2.44 -0JA N13 C14 C16 114.149 1.50 -0JA N13 C14 O15 123.120 1.50 -0JA C16 C14 O15 122.731 1.50 -0JA C14 C16 C18 117.574 1.59 -0JA C14 C16 C17 117.574 1.59 -0JA C14 C16 H6 115.904 1.65 -0JA C18 C16 C17 58.261 1.50 -0JA C18 C16 H6 116.898 1.50 -0JA C17 C16 H6 116.898 1.50 -0JA C16 C17 C18 60.870 1.50 -0JA C16 C17 H7 117.683 1.50 -0JA C16 C17 H8 117.683 1.50 -0JA C18 C17 H7 117.759 1.50 -0JA C18 C17 H8 117.759 1.50 -0JA H7 C17 H8 114.868 1.50 -0JA C16 C18 C17 60.870 1.50 -0JA C16 C18 H9 117.683 1.50 -0JA C16 C18 H10 117.683 1.50 -0JA C17 C18 H9 117.759 1.50 -0JA C17 C18 H10 117.759 1.50 -0JA H9 C18 H10 114.868 1.50 -0JA C20 S19 C12 108.285 3.00 -0JA C10 C20 N21 121.300 1.79 -0JA C10 C20 S19 108.285 3.00 -0JA N21 C20 S19 130.416 3.00 -0JA C7 N21 C20 117.946 2.19 -0JA C23 C22 C5 119.698 1.50 -0JA C23 C22 H11 119.549 1.50 -0JA C5 C22 H11 120.753 1.50 -0JA N24 C23 C22 122.177 3.00 -0JA N24 C23 C2 119.302 2.08 -0JA C22 C23 C2 118.520 1.59 -0JA C25 N24 C23 125.550 3.00 -0JA C25 N24 H12 117.805 2.38 -0JA C23 N24 H12 116.645 3.00 -0JA C27 C25 O26 121.235 1.50 -0JA C27 C25 N24 115.294 1.50 -0JA O26 C25 N24 123.471 1.50 -0JA C32 C27 C28 118.105 1.50 -0JA C32 C27 C25 122.201 1.50 -0JA C28 C27 C25 119.694 1.50 -0JA C29 C28 C27 120.967 1.50 -0JA C29 C28 H13 119.569 1.50 -0JA C27 C28 H13 119.464 1.50 -0JA C30 C29 C28 120.266 1.50 -0JA C30 C29 H14 119.824 1.50 -0JA C28 C29 H14 119.907 1.50 -0JA C31 C30 C29 120.805 1.50 -0JA C31 C30 H15 119.411 1.50 -0JA C29 C30 H15 119.784 1.50 -0JA C34 C31 C30 120.358 1.80 -0JA C34 C31 C32 120.358 1.80 -0JA C30 C31 C32 119.283 1.74 -0JA C31 C32 CL3 119.690 1.50 -0JA C31 C32 C27 120.578 1.50 -0JA CL3 C32 C27 119.733 1.50 -0JA C35 C34 C36 60.077 2.22 -0JA C35 C34 C37 118.441 1.96 -0JA C35 C34 C31 121.179 2.93 -0JA C36 C34 C37 118.441 1.96 -0JA C36 C34 C31 121.179 2.93 -0JA C37 C34 C31 109.471 3.00 -0JA C36 C35 C34 60.077 2.22 -0JA C36 C35 H16 117.823 1.50 -0JA C36 C35 H17 117.823 1.50 -0JA C34 C35 H16 116.814 1.94 -0JA C34 C35 H17 116.814 1.94 -0JA H16 C35 H17 114.868 1.50 -0JA C35 C36 C34 60.077 2.22 -0JA C35 C36 H18 117.823 1.50 -0JA C35 C36 H19 117.823 1.50 -0JA C34 C36 H18 116.814 1.94 -0JA C34 C36 H19 116.814 1.94 -0JA H18 C36 H19 114.868 1.50 -0JA C34 C37 N38 176.886 1.93 +0JA C23 C2 F1 118.005 1.50 +0JA C23 C2 C3 122.362 1.50 +0JA F1 C2 C3 119.633 1.50 +0JA C2 C3 C4 118.688 1.50 +0JA C2 C3 H1 120.594 1.50 +0JA C4 C3 H1 120.727 1.50 +0JA C5 C4 C3 119.249 1.50 +0JA C5 C4 H2 120.435 1.50 +0JA C3 C4 H2 120.315 1.50 +0JA C22 C5 O6 119.183 3.00 +0JA C22 C5 C4 121.694 1.50 +0JA O6 C5 C4 119.123 3.00 +0JA C5 O6 C7 118.139 1.58 +0JA C8 C7 O6 115.427 2.02 +0JA C8 C7 N21 123.341 2.15 +0JA O6 C7 N21 121.232 2.47 +0JA C9 C8 C7 119.939 1.50 +0JA C9 C8 H3 119.631 1.50 +0JA C7 C8 H3 120.431 1.50 +0JA C8 C9 C10 118.243 1.50 +0JA C8 C9 H4 121.146 1.50 +0JA C10 C9 H4 120.611 1.50 +0JA C9 C10 C20 119.472 1.64 +0JA C9 C10 N11 129.374 3.00 +0JA C20 C10 N11 111.155 1.50 +0JA C10 N11 C12 107.499 1.50 +0JA N11 C12 S19 112.517 1.50 +0JA N11 C12 N13 123.345 1.98 +0JA S19 C12 N13 124.138 2.15 +0JA C12 N13 C14 124.130 1.50 +0JA C12 N13 H5 117.684 3.00 +0JA C14 N13 H5 118.186 3.00 +0JA N13 C14 C16 113.961 1.50 +0JA N13 C14 O15 123.317 2.04 +0JA C16 C14 O15 122.722 1.50 +0JA C14 C16 C18 117.728 2.36 +0JA C14 C16 C17 117.728 2.36 +0JA C14 C16 H6 115.968 1.92 +0JA C18 C16 C17 58.404 1.50 +0JA C18 C16 H6 116.910 1.50 +0JA C17 C16 H6 116.910 1.50 +0JA C16 C17 C18 60.798 1.50 +0JA C16 C17 H7 117.689 1.50 +0JA C16 C17 H8 117.689 1.50 +0JA C18 C17 H7 117.797 2.46 +0JA C18 C17 H8 117.797 2.46 +0JA H7 C17 H8 114.685 3.00 +0JA C16 C18 C17 60.798 1.50 +0JA C16 C18 H9 117.689 1.50 +0JA C16 C18 H10 117.689 1.50 +0JA C17 C18 H9 117.797 2.46 +0JA C17 C18 H10 117.797 2.46 +0JA H9 C18 H10 114.685 3.00 +0JA C20 S19 C12 101.608 2.93 +0JA C10 C20 N21 122.367 3.00 +0JA C10 C20 S19 107.221 1.50 +0JA N21 C20 S19 130.412 1.50 +0JA C7 N21 C20 116.639 1.59 +0JA C23 C22 C5 119.697 1.50 +0JA C23 C22 H11 119.733 1.50 +0JA C5 C22 H11 120.570 1.50 +0JA N24 C23 C22 122.491 3.00 +0JA N24 C23 C2 119.208 2.93 +0JA C22 C23 C2 118.302 2.52 +0JA C25 N24 C23 125.517 3.00 +0JA C25 N24 H12 117.924 3.00 +0JA C23 N24 H12 116.559 3.00 +0JA C27 C25 O26 121.169 1.50 +0JA C27 C25 N24 115.332 1.50 +0JA O26 C25 N24 123.498 1.50 +0JA C32 C27 C28 118.463 1.50 +0JA C32 C27 C25 122.084 2.26 +0JA C28 C27 C25 119.453 1.50 +0JA C29 C28 C27 121.224 1.50 +0JA C29 C28 H13 119.439 1.50 +0JA C27 C28 H13 119.337 1.50 +0JA C30 C29 C28 120.533 1.50 +0JA C30 C29 H14 119.686 1.50 +0JA C28 C29 H14 119.781 1.50 +0JA C31 C30 C29 121.067 1.50 +0JA C31 C30 H15 119.041 1.50 +0JA C29 C30 H15 119.892 1.50 +0JA C34 C31 C30 121.057 3.00 +0JA C34 C31 C32 121.057 3.00 +0JA C30 C31 C32 117.885 1.50 +0JA C31 C32 CL3 119.875 1.50 +0JA C31 C32 C27 120.828 1.72 +0JA CL3 C32 C27 119.297 1.50 +0JA C35 C34 C36 60.033 3.00 +0JA C35 C34 C37 118.563 3.00 +0JA C35 C34 C31 121.272 3.00 +0JA C36 C34 C37 118.563 3.00 +0JA C36 C34 C31 121.272 3.00 +0JA C37 C34 C31 114.680 3.00 +0JA C36 C35 C34 60.033 3.00 +0JA C36 C35 H16 117.685 1.50 +0JA C36 C35 H17 117.685 1.50 +0JA C34 C35 H16 116.734 3.00 +0JA C34 C35 H17 116.734 3.00 +0JA H16 C35 H17 114.838 1.50 +0JA C35 C36 C34 60.033 3.00 +0JA C35 C36 H18 117.685 1.50 +0JA C35 C36 H19 117.685 1.50 +0JA C34 C36 H18 116.734 3.00 +0JA C34 C36 H19 116.734 3.00 +0JA H18 C36 H19 114.838 1.50 +0JA C34 C37 N38 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -274,41 +338,42 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0JA const_10 N13 C12 N11 C10 180.000 10.0 2 -0JA sp2_sp2_22 C16 C14 N13 H5 0.000 5.0 2 -0JA const_sp2_sp2_8 N13 C12 S19 C20 180.000 5.0 2 -0JA sp2_sp3_10 O15 C14 C16 C17 180.000 10.0 6 -0JA sp3_sp3_47 C18 C16 C17 H7 -60.000 10.0 3 -0JA sp3_sp3_49 N21 C20 S19 C12 60.000 10.0 3 -0JA sp3_sp3_1 C14 C16 C18 C17 60.000 10.0 3 -0JA const_sp2_sp2_5 C10 C20 S19 C12 0.000 5.0 2 -0JA const_23 C10 C20 N21 C7 0.000 10.0 2 -0JA sp2_sp2_16 N21 C7 O6 C5 0.000 5.0 2 -0JA const_30 C5 C22 C23 N24 180.000 10.0 2 -0JA const_32 H11 C22 C23 N24 0.000 10.0 2 -0JA const_70 C23 C2 C3 H1 180.000 10.0 2 -0JA sp2_sp2_12 C2 C23 N24 H12 180.000 5.0 2 -0JA sp2_sp2_8 O26 C25 N24 H12 180.000 5.0 2 -0JA sp2_sp2_4 O26 C25 C27 C28 180.000 5.0 2 -0JA const_50 C30 C31 C32 CL3 180.000 10.0 2 -0JA const_63 H13 C28 C29 C30 180.000 10.0 2 -0JA const_59 H14 C29 C30 C31 180.000 10.0 2 -0JA const_56 H15 C30 C31 C34 0.000 10.0 2 -0JA const_43 H1 C3 C4 C5 180.000 10.0 2 -0JA const_54 C29 C30 C31 C34 180.000 10.0 2 -0JA sp2_sp3_6 C32 C31 C34 C36 -150.000 10.0 6 -0JA sp3_sp3_24 C37 C34 C35 H17 180.000 10.0 3 -0JA sp3_sp3_41 C31 C34 C36 H18 180.000 10.0 3 -0JA const_40 H2 C4 C5 O6 0.000 10.0 2 -0JA const_36 H11 C22 C5 O6 0.000 10.0 2 -0JA const_74 O6 C7 N21 C20 180.000 10.0 2 -0JA const_76 C9 C10 N11 C12 180.000 10.0 2 -0JA sp2_sp2_19 S19 C12 N13 C14 0.000 5.0 2 -0JA const_13 O6 C7 C8 C9 180.000 10.0 2 -0JA const_15 C7 C8 C9 C10 0.000 10.0 2 -0JA const_19 C20 C10 C9 C8 0.000 10.0 2 -0JA sp2_sp2_21 C16 C14 N13 C12 180.000 5.0 2 -0JA const_sp2_sp2_1 C9 C10 C20 N21 0.000 5.0 2 +0JA const_0 N13 C12 N11 C10 180.000 0.0 1 +0JA sp2_sp2_1 N11 C12 N13 H5 0.000 5.0 2 +0JA const_1 N13 C12 S19 C20 180.000 0.0 1 +0JA sp2_sp2_2 O15 C14 N13 H5 180.000 5.0 2 +0JA sp2_sp3_1 N13 C14 C16 H6 -120.000 20.0 6 +0JA sp3_sp3_1 C14 C16 C17 H8 -60.000 10.0 3 +0JA sp3_sp3_2 C14 C16 C18 C17 60.000 10.0 3 +0JA const_2 C10 C20 S19 C12 0.000 0.0 1 +0JA const_3 C10 C20 N21 C7 0.000 0.0 1 +0JA const_4 F1 C2 C3 H1 0.000 0.0 1 +0JA const_5 F1 C2 C23 N24 0.000 0.0 1 +0JA const_6 C5 C22 C23 N24 180.000 0.0 1 +0JA sp2_sp2_3 C22 C23 N24 H12 0.000 5.0 2 +0JA sp2_sp2_4 O26 C25 N24 H12 180.000 5.0 2 +0JA sp2_sp2_5 O26 C25 C27 C28 180.000 5.0 2 +0JA const_7 C25 C27 C28 H13 0.000 0.0 1 +0JA const_8 C25 C27 C32 CL3 0.000 0.0 1 +0JA const_9 C27 C28 C29 C30 0.000 0.0 1 +0JA const_10 C28 C29 C30 C31 0.000 0.0 1 +0JA const_11 C29 C30 C31 C34 180.000 0.0 1 +0JA const_12 C2 C3 C4 C5 0.000 0.0 1 +0JA const_13 C34 C31 C32 CL3 0.000 0.0 1 +0JA sp2_sp3_2 C30 C31 C34 C35 -90.000 20.0 6 +0JA sp3_sp3_3 C37 C34 C35 C36 -60.000 10.0 3 +0JA sp3_sp3_4 C37 C34 C36 C35 180.000 10.0 3 +0JA const_14 C3 C4 C5 O6 180.000 0.0 1 +0JA const_15 C23 C22 C5 O6 180.000 0.0 1 +0JA sp2_sp2_6 C4 C5 O6 C7 0.000 5.0 2 +0JA sp2_sp2_7 N21 C7 O6 C5 0.000 5.0 2 +0JA const_16 C20 C10 N11 C12 0.000 0.0 1 +0JA const_17 O6 C7 C8 C9 180.000 0.0 1 +0JA const_18 C7 C8 C9 C10 0.000 0.0 1 +0JA const_19 C20 C10 C9 C8 0.000 0.0 1 +0JA sp2_sp2_8 N11 C12 N13 C14 180.000 5.0 2 +0JA const_20 C9 C10 C20 N21 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -317,85 +382,129 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -0JA chir_1 C16 C14 C18 C17 both -0JA chir_2 C34 C37 C31 C35 both +0JA chir_1 C16 C14 C18 C17 both +0JA chir_2 C34 C37 C31 C35 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0JA plan-1 C10 0.020 -0JA plan-1 C12 0.020 -0JA plan-1 C20 0.020 -0JA plan-1 C7 0.020 -0JA plan-1 C8 0.020 -0JA plan-1 C9 0.020 -0JA plan-1 H3 0.020 -0JA plan-1 H4 0.020 -0JA plan-1 N11 0.020 -0JA plan-1 N13 0.020 -0JA plan-1 N21 0.020 -0JA plan-1 O6 0.020 -0JA plan-1 S19 0.020 -0JA plan-2 C2 0.020 -0JA plan-2 C22 0.020 -0JA plan-2 C23 0.020 -0JA plan-2 C3 0.020 -0JA plan-2 C4 0.020 -0JA plan-2 C5 0.020 -0JA plan-2 F1 0.020 -0JA plan-2 H1 0.020 -0JA plan-2 H11 0.020 -0JA plan-2 H2 0.020 -0JA plan-2 N24 0.020 -0JA plan-2 O6 0.020 -0JA plan-3 C25 0.020 -0JA plan-3 C27 0.020 -0JA plan-3 C28 0.020 -0JA plan-3 C29 0.020 -0JA plan-3 C30 0.020 -0JA plan-3 C31 0.020 -0JA plan-3 C32 0.020 -0JA plan-3 C34 0.020 -0JA plan-3 CL3 0.020 -0JA plan-3 H13 0.020 -0JA plan-3 H14 0.020 -0JA plan-3 H15 0.020 -0JA plan-4 C12 0.020 -0JA plan-4 C14 0.020 -0JA plan-4 H5 0.020 -0JA plan-4 N13 0.020 -0JA plan-5 C14 0.020 -0JA plan-5 C16 0.020 -0JA plan-5 N13 0.020 -0JA plan-5 O15 0.020 -0JA plan-6 C23 0.020 -0JA plan-6 C25 0.020 -0JA plan-6 H12 0.020 -0JA plan-6 N24 0.020 -0JA plan-7 C25 0.020 -0JA plan-7 C27 0.020 -0JA plan-7 N24 0.020 -0JA plan-7 O26 0.020 +0JA plan-1 C10 0.020 +0JA plan-1 C12 0.020 +0JA plan-1 C20 0.020 +0JA plan-1 C9 0.020 +0JA plan-1 N11 0.020 +0JA plan-1 N13 0.020 +0JA plan-1 N21 0.020 +0JA plan-1 S19 0.020 +0JA plan-2 C10 0.020 +0JA plan-2 C20 0.020 +0JA plan-2 C7 0.020 +0JA plan-2 C8 0.020 +0JA plan-2 C9 0.020 +0JA plan-2 H3 0.020 +0JA plan-2 H4 0.020 +0JA plan-2 N11 0.020 +0JA plan-2 N21 0.020 +0JA plan-2 O6 0.020 +0JA plan-2 S19 0.020 +0JA plan-3 C2 0.020 +0JA plan-3 C22 0.020 +0JA plan-3 C23 0.020 +0JA plan-3 C3 0.020 +0JA plan-3 C4 0.020 +0JA plan-3 C5 0.020 +0JA plan-3 F1 0.020 +0JA plan-3 H1 0.020 +0JA plan-3 H11 0.020 +0JA plan-3 H2 0.020 +0JA plan-3 N24 0.020 +0JA plan-3 O6 0.020 +0JA plan-4 C25 0.020 +0JA plan-4 C27 0.020 +0JA plan-4 C28 0.020 +0JA plan-4 C29 0.020 +0JA plan-4 C30 0.020 +0JA plan-4 C31 0.020 +0JA plan-4 C32 0.020 +0JA plan-4 C34 0.020 +0JA plan-4 CL3 0.020 +0JA plan-4 H13 0.020 +0JA plan-4 H14 0.020 +0JA plan-4 H15 0.020 +0JA plan-5 C12 0.020 +0JA plan-5 C14 0.020 +0JA plan-5 H5 0.020 +0JA plan-5 N13 0.020 +0JA plan-6 C14 0.020 +0JA plan-6 C16 0.020 +0JA plan-6 N13 0.020 +0JA plan-6 O15 0.020 +0JA plan-7 C23 0.020 +0JA plan-7 C25 0.020 +0JA plan-7 H12 0.020 +0JA plan-7 N24 0.020 +0JA plan-8 C25 0.020 +0JA plan-8 C27 0.020 +0JA plan-8 N24 0.020 +0JA plan-8 O26 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0JA ring-1 C10 YES +0JA ring-1 N11 YES +0JA ring-1 C12 YES +0JA ring-1 S19 YES +0JA ring-1 C20 YES +0JA ring-2 C16 NO +0JA ring-2 C17 NO +0JA ring-2 C18 NO +0JA ring-3 C7 YES +0JA ring-3 C8 YES +0JA ring-3 C9 YES +0JA ring-3 C10 YES +0JA ring-3 C20 YES +0JA ring-3 N21 YES +0JA ring-4 C2 YES +0JA ring-4 C3 YES +0JA ring-4 C4 YES +0JA ring-4 C5 YES +0JA ring-4 C22 YES +0JA ring-4 C23 YES +0JA ring-5 C27 YES +0JA ring-5 C28 YES +0JA ring-5 C29 YES +0JA ring-5 C30 YES +0JA ring-5 C31 YES +0JA ring-5 C32 YES +0JA ring-6 C34 NO +0JA ring-6 C35 NO +0JA ring-6 C36 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0JA SMILES ACDLabs 12.01 N#CC6(c1cccc(c1Cl)C(=O)Nc5c(F)ccc(Oc2nc3sc(nc3cc2)NC(=O)C4CC4)c5)CC6 -0JA InChI InChI 1.03 InChI=1S/C27H19ClFN5O3S/c28-22-16(2-1-3-17(22)27(13-30)10-11-27)24(36)31-20-12-15(6-7-18(20)29)37-21-9-8-19-25(33-21)38-26(32-19)34-23(35)14-4-5-14/h1-3,6-9,12,14H,4-5,10-11H2,(H,31,36)(H,32,34,35) -0JA InChIKey InChI 1.03 MDPMAXSABUPRJI-UHFFFAOYSA-N -0JA SMILES_CANONICAL CACTVS 3.370 Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3n2)cc1NC(=O)c5cccc(c5Cl)C6(CC6)C#N -0JA SMILES CACTVS 3.370 Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3n2)cc1NC(=O)c5cccc(c5Cl)C6(CC6)C#N -0JA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(c(c(c1)C2(CC2)C#N)Cl)C(=O)Nc3cc(ccc3F)Oc4ccc5c(n4)sc(n5)NC(=O)C6CC6 -0JA SMILES "OpenEye OEToolkits" 1.7.6 c1cc(c(c(c1)C2(CC2)C#N)Cl)C(=O)Nc3cc(ccc3F)Oc4ccc5c(n4)sc(n5)NC(=O)C6CC6 +0JA SMILES ACDLabs 12.01 "N#CC6(c1cccc(c1Cl)C(=O)Nc5c(F)ccc(Oc2nc3sc(nc3cc2)NC(=O)C4CC4)c5)CC6" +0JA InChI InChI 1.03 "InChI=1S/C27H19ClFN5O3S/c28-22-16(2-1-3-17(22)27(13-30)10-11-27)24(36)31-20-12-15(6-7-18(20)29)37-21-9-8-19-25(33-21)38-26(32-19)34-23(35)14-4-5-14/h1-3,6-9,12,14H,4-5,10-11H2,(H,31,36)(H,32,34,35)" +0JA InChIKey InChI 1.03 MDPMAXSABUPRJI-UHFFFAOYSA-N +0JA SMILES_CANONICAL CACTVS 3.370 "Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3n2)cc1NC(=O)c5cccc(c5Cl)C6(CC6)C#N" +0JA SMILES CACTVS 3.370 "Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3n2)cc1NC(=O)c5cccc(c5Cl)C6(CC6)C#N" +0JA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)C2(CC2)C#N)Cl)C(=O)Nc3cc(ccc3F)Oc4ccc5c(n4)sc(n5)NC(=O)C6CC6" +0JA SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)C2(CC2)C#N)Cl)C(=O)Nc3cc(ccc3F)Oc4ccc5c(n4)sc(n5)NC(=O)C6CC6" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0JA acedrg 243 "dictionary generator" -0JA acedrg_database 11 "data source" -0JA rdkit 2017.03.2 "Chemoinformatics tool" -0JA refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0JA acedrg 326 "dictionary generator" +0JA acedrg_database 12 "data source" +0JA rdkit 2023.03.3 "Chemoinformatics tool" +0JA servalcat 0.4.120 'optimization tool' diff --git a/0/0KL.cif b/0/0KL.cif index 2082329f3..08dc7f244 100644 --- a/0/0KL.cif +++ b/0/0KL.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,134 +7,193 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0KL 0KL "5-(5-aminopent-1-yn-1-yl)-2'-deoxyuridine 5'-(tetrahydrogen triphosphate)" NON-POLYMER 52 34 . -# +0KL 0KL "5-(5-aminopent-1-yn-1-yl)-2'-deoxyuridine 5'-(tetrahydrogen triphosphate)" NON-POLYMER 52 34 . + data_comp_0KL -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0KL O3G O OP -1 19.603 -13.350 -13.431 -0KL PG P P 0 19.556 -13.082 -11.947 -0KL O2G O OP -1 20.907 -13.212 -11.288 -0KL O1G O O 0 18.866 -11.783 -11.611 -0KL O3B O O2 0 18.639 -14.249 -11.312 -0KL PB P P 0 18.551 -15.826 -11.575 -0KL O1B O OP -1 17.646 -16.431 -10.554 -0KL O2B O O 0 18.285 -16.056 -13.026 -0KL O3A O O2 0 20.055 -16.271 -11.253 -0KL PA P P 0 20.897 -17.587 -11.617 -0KL O1A O O 0 20.735 -17.868 -13.075 -0KL O2A O OP -1 22.280 -17.437 -11.076 -0KL "O5'" O O2 0 20.110 -18.698 -10.768 -0KL "C5'" C CH2 0 20.215 -20.091 -11.165 -0KL "C4'" C CH1 0 19.443 -20.957 -10.198 -0KL "C3'" C CH1 0 17.940 -20.715 -10.158 -0KL "O3'" O OH1 0 17.282 -21.489 -11.156 -0KL "C2'" C CH2 0 17.561 -21.198 -8.764 -0KL "O4'" O O2 0 19.890 -20.718 -8.848 -0KL "C1'" C CH1 0 18.834 -21.010 -7.939 -0KL N1 N NR6 0 18.757 -19.890 -6.956 -0KL C2 C CR6 0 18.815 -20.174 -5.593 -0KL O2 O O 0 18.933 -21.307 -5.142 -0KL N3 N NR6 0 18.733 -19.081 -4.758 -0KL C6 C CR16 0 18.617 -18.593 -7.424 -0KL C5 C CR6 0 18.538 -17.518 -6.549 -0KL C4 C CR6 0 18.598 -17.763 -5.133 -0KL O4 O O 0 18.538 -16.885 -4.260 -0KL C29 C CSP 0 18.400 -16.178 -7.056 -0KL C30 C CSP 0 18.351 -15.059 -7.458 -0KL C31 C CH2 0 18.374 -13.669 -7.930 -0KL C32 C CH2 0 18.456 -12.667 -6.780 -0KL C33 C CH2 0 19.854 -12.520 -6.203 -0KL N34 N NT2 0 20.274 -13.617 -5.325 -0KL H5 H H 0 21.165 -20.366 -11.170 -0KL H6 H H 0 19.851 -20.208 -12.076 -0KL H7 H H 0 19.612 -21.902 -10.426 -0KL H8 H H 0 17.732 -19.756 -10.266 -0KL H9 H H 0 16.446 -21.350 -11.108 -0KL H10 H H 0 17.291 -22.143 -8.780 -0KL H11 H H 0 16.822 -20.667 -8.396 -0KL H12 H H 0 19.044 -21.860 -7.471 -0KL H13 H H 0 18.772 -19.258 -3.886 -0KL H14 H H 0 18.581 -18.453 -8.347 -0KL H15 H H 0 17.557 -13.497 -8.448 -0KL H16 H H 0 19.146 -13.545 -8.525 -0KL H17 H H 0 17.849 -12.951 -6.066 -0KL H18 H H 0 18.156 -11.791 -7.102 -0KL H19 H H 0 19.893 -11.683 -5.696 -0KL H20 H H 0 20.492 -12.449 -6.942 -0KL H21 H H 0 21.008 -13.399 -4.877 -0KL H22 H H 0 19.645 -13.801 -4.726 +0KL O3G O3G O OP -1 18.284 -13.025 -13.266 +0KL PG PG P P 0 18.700 -12.904 -11.813 +0KL O2G O2G O OP -1 20.202 -12.987 -11.627 +0KL O1G O1G O O 0 18.093 -11.692 -11.133 +0KL O3B O3B O O2 0 18.084 -14.197 -11.055 +0KL PB PB P P 0 18.054 -15.759 -11.406 +0KL O1B O1B O OP -1 17.387 -16.475 -10.299 +0KL O2B O2B O O 0 17.560 -15.925 -12.789 +0KL O3A O3A O O2 0 19.615 -16.119 -11.375 +0KL PA PA P P 0 20.450 -17.357 -11.947 +0KL O1A O1A O O 0 20.053 -17.561 -13.365 +0KL O2A O2A O OP -1 21.887 -17.162 -11.631 +0KL "O5'" O5* O O2 0 19.858 -18.525 -11.028 +0KL "C5'" C5* C CH2 0 20.226 -19.886 -11.377 +0KL "C4'" C4* C CH1 0 19.676 -20.857 -10.358 +0KL "C3'" C3* C CH1 0 18.149 -20.932 -10.238 +0KL "O3'" O3* O OH1 0 17.633 -21.858 -11.192 +0KL "C2'" C2* C CH2 0 17.950 -21.428 -8.809 +0KL "O4'" O4* O O2 0 20.129 -20.498 -9.034 +0KL "C1'" C1* C CH1 0 19.211 -20.979 -8.056 +0KL N1 N1 N NH0 0 18.969 -19.905 -7.040 +0KL C2 C2 C CR6 0 18.821 -20.287 -5.715 +0KL O2 O2 O O 0 18.886 -21.446 -5.336 +0KL N3 N3 N NH1 0 18.596 -19.258 -4.832 +0KL C6 C6 C CR16 0 18.878 -18.592 -7.406 +0KL C5 C5 C CR6 0 18.649 -17.586 -6.473 +0KL C4 C4 C CR6 0 18.499 -17.914 -5.126 +0KL O4 O4 O O 0 18.293 -17.106 -4.221 +0KL C29 C29 C CSP 0 18.559 -16.205 -6.849 +0KL C30 C30 C CSP 0 18.488 -15.060 -7.177 +0KL C31 C31 C CH2 0 18.403 -13.659 -7.593 +0KL C32 C32 C CH2 0 18.765 -12.665 -6.486 +0KL C33 C33 C CH2 0 20.267 -12.477 -6.263 +0KL N34 N34 N N32 0 20.952 -13.593 -5.596 +0KL H5 H5 H H 0 21.213 -19.966 -11.406 +0KL H6 H6 H H 0 19.870 -20.109 -12.275 +0KL H7 H7 H H 0 20.026 -21.759 -10.581 +0KL H8 H8 H H 0 17.735 -20.038 -10.359 +0KL H9 H9 H H 0 16.793 -21.811 -11.212 +0KL H10 H10 H H 0 17.862 -22.394 -8.790 +0KL H11 H11 H H 0 17.155 -21.035 -8.417 +0KL H12 H12 H H 0 19.621 -21.769 -7.612 +0KL H13 H13 H H 0 18.505 -19.494 -3.988 +0KL H14 H14 H H 0 18.978 -18.364 -8.321 +0KL H15 H15 H H 0 17.486 -13.480 -7.888 +0KL H16 H16 H H 0 18.985 -13.516 -8.370 +0KL H17 H17 H H 0 18.359 -12.971 -5.646 +0KL H18 H18 H H 0 18.369 -11.794 -6.706 +0KL H19 H19 H H 0 20.399 -11.675 -5.710 +0KL H20 H20 H H 0 20.717 -12.308 -7.122 +0KL H21 H21 H H 0 21.816 -13.425 -5.568 +0KL H22 H22 H H 0 20.667 -13.665 -4.764 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0KL O3G O(PO3) +0KL PG P(OP)(O)3 +0KL O2G O(PO3) +0KL O1G O(PO3) +0KL O3B O(PO3)2 +0KL PB P(OP)2(O)2 +0KL O1B O(PO3) +0KL O2B O(PO3) +0KL O3A O(PO3)2 +0KL PA P(OC)(OP)(O)2 +0KL O1A O(PO3) +0KL O2A O(PO3) +0KL "O5'" O(CC[5]HH)(PO3) +0KL "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +0KL "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>} +0KL "C3'" C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +0KL "O3'" O(C[5]C[5]2H)(H) +0KL "C2'" C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(H)2{1|C<4>,1|H<1>,2|C<3>} +0KL "O4'" O[5](C[5]N[6a]C[5]H)(C[5]C[5]CH){1|O<2>,2|C<3>,3|H<1>} +0KL "C1'" C[5](N[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>} +0KL N1 N[6a](C[5]C[5]O[5]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<2>,1|C<3>,2|C<4>,3|H<1>} +0KL C2 C[6a](N[6a]C[6a]C[5])(N[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>} +0KL O2 O(C[6a]N[6a]2) +0KL N3 N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<2>,1|C<3>,1|C<4>} +0KL C6 C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|O<1>} +0KL C5 C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CC){1|C<3>,1|C<4>,1|H<1>} +0KL C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +0KL O4 O(C[6a]C[6a]N[6a]) +0KL C29 C(C[6a]C[6a]2)(CC) +0KL C30 C(CC[6a])(CCHH) +0KL C31 C(CCHH)(CC)(H)2 +0KL C32 C(CCHH)(CHHN)(H)2 +0KL C33 C(CCHH)(NHH)(H)2 +0KL N34 N(CCHH)(H)2 +0KL H5 H(CC[5]HO) +0KL H6 H(CC[5]HO) +0KL H7 H(C[5]C[5]O[5]C) +0KL H8 H(C[5]C[5]2O) +0KL H9 H(OC[5]) +0KL H10 H(C[5]C[5]2H) +0KL H11 H(C[5]C[5]2H) +0KL H12 H(C[5]N[6a]C[5]O[5]) +0KL H13 H(N[6a]C[6a]2) +0KL H14 H(C[6a]C[6a]N[6a]) +0KL H15 H(CCCH) +0KL H16 H(CCCH) +0KL H17 H(CCCH) +0KL H18 H(CCCH) +0KL H19 H(CCHN) +0KL H20 H(CCHN) +0KL H21 H(NCH) +0KL H22 H(NCH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0KL PG O1G DOUBLE n 1.509 0.0200 1.509 0.0200 -0KL O3G PG SINGLE n 1.509 0.0200 1.509 0.0200 -0KL PG O2G SINGLE n 1.509 0.0200 1.509 0.0200 -0KL PG O3B SINGLE n 1.614 0.0178 1.614 0.0178 -0KL PB O2B DOUBLE n 1.493 0.0157 1.493 0.0157 -0KL PA O1A DOUBLE n 1.493 0.0122 1.493 0.0122 -0KL O3B PB SINGLE n 1.601 0.0114 1.601 0.0114 -0KL PB O1B SINGLE n 1.493 0.0157 1.493 0.0157 -0KL PB O3A SINGLE n 1.601 0.0114 1.601 0.0114 -0KL "O5'" "C5'" SINGLE n 1.450 0.0166 1.450 0.0166 -0KL "C5'" "C4'" SINGLE n 1.509 0.0100 1.509 0.0100 -0KL O3A PA SINGLE n 1.604 0.0133 1.604 0.0133 -0KL PA "O5'" SINGLE n 1.604 0.0133 1.604 0.0133 -0KL PA O2A SINGLE n 1.493 0.0122 1.493 0.0122 -0KL "C3'" "O3'" SINGLE n 1.424 0.0100 1.424 0.0100 -0KL "C4'" "C3'" SINGLE n 1.526 0.0115 1.526 0.0115 -0KL "C4'" "O4'" SINGLE n 1.445 0.0100 1.445 0.0100 -0KL "C3'" "C2'" SINGLE n 1.522 0.0100 1.522 0.0100 -0KL "O4'" "C1'" SINGLE n 1.422 0.0100 1.422 0.0100 -0KL "C2'" "C1'" SINGLE n 1.523 0.0130 1.523 0.0130 -0KL "C1'" N1 SINGLE n 1.476 0.0163 1.476 0.0163 -0KL N1 C6 SINGLE y 1.378 0.0100 1.378 0.0100 -0KL C6 C5 DOUBLE y 1.385 0.0118 1.385 0.0118 -0KL N1 C2 SINGLE y 1.381 0.0100 1.381 0.0100 -0KL C30 C31 SINGLE n 1.468 0.0104 1.468 0.0104 -0KL C31 C32 SINGLE n 1.527 0.0100 1.527 0.0100 -0KL C29 C30 TRIPLE n 1.190 0.0100 1.190 0.0100 -0KL C5 C29 SINGLE n 1.438 0.0113 1.438 0.0113 -0KL C5 C4 SINGLE y 1.439 0.0100 1.439 0.0100 -0KL C32 C33 SINGLE n 1.518 0.0116 1.518 0.0116 -0KL C2 O2 DOUBLE n 1.224 0.0111 1.224 0.0111 -0KL C2 N3 SINGLE y 1.373 0.0100 1.373 0.0100 -0KL N3 C4 SINGLE y 1.376 0.0151 1.376 0.0151 -0KL C4 O4 DOUBLE n 1.239 0.0100 1.239 0.0100 -0KL C33 N34 SINGLE n 1.466 0.0117 1.466 0.0117 -0KL "C5'" H5 SINGLE n 1.089 0.0100 0.989 0.0200 -0KL "C5'" H6 SINGLE n 1.089 0.0100 0.989 0.0200 -0KL "C4'" H7 SINGLE n 1.089 0.0100 0.987 0.0170 -0KL "C3'" H8 SINGLE n 1.089 0.0100 0.988 0.0189 -0KL "O3'" H9 SINGLE n 0.970 0.0120 0.849 0.0200 -0KL "C2'" H10 SINGLE n 1.089 0.0100 0.982 0.0200 -0KL "C2'" H11 SINGLE n 1.089 0.0100 0.982 0.0200 -0KL "C1'" H12 SINGLE n 1.089 0.0100 0.996 0.0200 -0KL N3 H13 SINGLE n 1.016 0.0100 0.889 0.0200 -0KL C6 H14 SINGLE n 1.082 0.0130 0.935 0.0116 -0KL C31 H15 SINGLE n 1.089 0.0100 0.983 0.0183 -0KL C31 H16 SINGLE n 1.089 0.0100 0.983 0.0183 -0KL C32 H17 SINGLE n 1.089 0.0100 0.980 0.0150 -0KL C32 H18 SINGLE n 1.089 0.0100 0.980 0.0150 -0KL C33 H19 SINGLE n 1.089 0.0100 0.979 0.0106 -0KL C33 H20 SINGLE n 1.089 0.0100 0.979 0.0106 -0KL N34 H21 SINGLE n 1.036 0.0160 0.888 0.0200 -0KL N34 H22 SINGLE n 1.036 0.0160 0.888 0.0200 +0KL PG O1G DOUBLE n 1.516 0.0200 1.516 0.0200 +0KL O3G PG SINGLE n 1.516 0.0200 1.516 0.0200 +0KL PG O2G SINGLE n 1.516 0.0200 1.516 0.0200 +0KL PG O3B SINGLE n 1.620 0.0143 1.620 0.0143 +0KL PB O2B DOUBLE n 1.478 0.0100 1.478 0.0100 +0KL PA O1A DOUBLE n 1.485 0.0100 1.485 0.0100 +0KL O3B PB SINGLE n 1.601 0.0108 1.601 0.0108 +0KL PB O1B SINGLE n 1.478 0.0100 1.478 0.0100 +0KL PB O3A SINGLE n 1.602 0.0126 1.602 0.0126 +0KL "O5'" "C5'" SINGLE n 1.445 0.0200 1.445 0.0200 +0KL "C5'" "C4'" SINGLE n 1.507 0.0100 1.507 0.0100 +0KL O3A PA SINGLE n 1.600 0.0185 1.600 0.0185 +0KL PA "O5'" SINGLE n 1.598 0.0100 1.598 0.0100 +0KL PA O2A SINGLE n 1.485 0.0100 1.485 0.0100 +0KL "C3'" "O3'" SINGLE n 1.425 0.0128 1.425 0.0128 +0KL "C4'" "C3'" SINGLE n 1.530 0.0119 1.530 0.0119 +0KL "C4'" "O4'" SINGLE n 1.445 0.0100 1.445 0.0100 +0KL "C3'" "C2'" SINGLE n 1.523 0.0101 1.523 0.0101 +0KL "O4'" "C1'" SINGLE n 1.422 0.0100 1.422 0.0100 +0KL "C2'" "C1'" SINGLE n 1.532 0.0100 1.532 0.0100 +0KL "C1'" N1 SINGLE n 1.478 0.0148 1.478 0.0148 +0KL N1 C6 SINGLE y 1.360 0.0100 1.360 0.0100 +0KL C6 C5 DOUBLE y 1.392 0.0151 1.392 0.0151 +0KL N1 C2 SINGLE y 1.381 0.0100 1.381 0.0100 +0KL C30 C31 SINGLE n 1.464 0.0100 1.464 0.0100 +0KL C31 C32 SINGLE n 1.528 0.0100 1.528 0.0100 +0KL C29 C30 TRIPLE n 1.193 0.0100 1.193 0.0100 +0KL C5 C29 SINGLE n 1.434 0.0100 1.434 0.0100 +0KL C5 C4 SINGLE y 1.400 0.0148 1.400 0.0148 +0KL C32 C33 SINGLE n 1.517 0.0200 1.517 0.0200 +0KL C2 O2 DOUBLE n 1.221 0.0100 1.221 0.0100 +0KL C2 N3 SINGLE y 1.374 0.0100 1.374 0.0100 +0KL N3 C4 SINGLE y 1.381 0.0100 1.381 0.0100 +0KL C4 O4 DOUBLE n 1.231 0.0101 1.231 0.0101 +0KL C33 N34 SINGLE n 1.467 0.0200 1.467 0.0200 +0KL "C5'" H5 SINGLE n 1.092 0.0100 0.991 0.0200 +0KL "C5'" H6 SINGLE n 1.092 0.0100 0.991 0.0200 +0KL "C4'" H7 SINGLE n 1.092 0.0100 0.990 0.0200 +0KL "C3'" H8 SINGLE n 1.092 0.0100 0.991 0.0181 +0KL "O3'" H9 SINGLE n 0.972 0.0180 0.839 0.0200 +0KL "C2'" H10 SINGLE n 1.092 0.0100 0.970 0.0100 +0KL "C2'" H11 SINGLE n 1.092 0.0100 0.970 0.0100 +0KL "C1'" H12 SINGLE n 1.092 0.0100 0.996 0.0200 +0KL N3 H13 SINGLE n 1.013 0.0120 0.881 0.0200 +0KL C6 H14 SINGLE n 1.085 0.0150 0.949 0.0200 +0KL C31 H15 SINGLE n 1.092 0.0100 0.979 0.0200 +0KL C31 H16 SINGLE n 1.092 0.0100 0.979 0.0200 +0KL C32 H17 SINGLE n 1.092 0.0100 0.982 0.0149 +0KL C32 H18 SINGLE n 1.092 0.0100 0.982 0.0149 +0KL C33 H19 SINGLE n 1.092 0.0100 0.983 0.0200 +0KL C33 H20 SINGLE n 1.092 0.0100 0.983 0.0200 +0KL N34 H21 SINGLE n 1.018 0.0520 0.881 0.0200 +0KL N34 H22 SINGLE n 1.018 0.0520 0.881 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -143,100 +201,101 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0KL O1G PG O3G 112.716 1.50 -0KL O1G PG O2G 112.716 1.50 -0KL O1G PG O3B 105.965 2.38 -0KL O3G PG O2G 112.716 1.50 -0KL O3G PG O3B 105.965 2.38 -0KL O2G PG O3B 105.965 2.38 -0KL PG O3B PB 132.584 3.00 -0KL O2B PB O3B 108.678 2.29 -0KL O2B PB O1B 119.630 1.50 -0KL O2B PB O3A 108.678 2.29 -0KL O3B PB O1B 108.678 2.29 -0KL O3B PB O3A 100.890 2.10 -0KL O1B PB O3A 108.678 2.29 -0KL PB O3A PA 132.542 3.00 -0KL O1A PA O3A 108.816 2.14 -0KL O1A PA "O5'" 109.410 1.50 -0KL O1A PA O2A 118.411 2.35 -0KL O3A PA "O5'" 101.065 1.97 -0KL O3A PA O2A 108.816 2.14 -0KL "O5'" PA O2A 109.410 1.50 -0KL "C5'" "O5'" PA 118.553 2.41 -0KL "O5'" "C5'" "C4'" 109.342 1.50 -0KL "O5'" "C5'" H5 109.845 1.50 -0KL "O5'" "C5'" H6 109.845 1.50 -0KL "C4'" "C5'" H5 109.624 1.50 -0KL "C4'" "C5'" H6 109.624 1.50 -0KL H5 "C5'" H6 108.472 1.50 -0KL "C5'" "C4'" "C3'" 114.866 1.63 -0KL "C5'" "C4'" "O4'" 109.615 1.50 -0KL "C5'" "C4'" H7 108.268 1.50 -0KL "C3'" "C4'" "O4'" 105.770 1.50 -0KL "C3'" "C4'" H7 109.069 1.50 -0KL "O4'" "C4'" H7 108.698 1.50 -0KL "O3'" "C3'" "C4'" 110.527 2.37 -0KL "O3'" "C3'" "C2'" 110.636 2.59 -0KL "O3'" "C3'" H8 110.713 1.50 -0KL "C4'" "C3'" "C2'" 102.800 1.50 -0KL "C4'" "C3'" H8 110.775 1.50 -0KL "C2'" "C3'" H8 110.862 1.50 -0KL "C3'" "O3'" H9 109.026 2.38 -0KL "C3'" "C2'" "C1'" 102.834 1.50 -0KL "C3'" "C2'" H10 111.310 1.50 -0KL "C3'" "C2'" H11 111.310 1.50 -0KL "C1'" "C2'" H10 111.187 1.50 -0KL "C1'" "C2'" H11 111.187 1.50 -0KL H10 "C2'" H11 108.952 1.50 -0KL "C4'" "O4'" "C1'" 109.692 1.50 -0KL "O4'" "C1'" "C2'" 106.308 1.50 -0KL "O4'" "C1'" N1 107.584 1.50 -0KL "O4'" "C1'" H12 109.550 1.50 -0KL "C2'" "C1'" N1 114.268 1.50 -0KL "C2'" "C1'" H12 109.741 1.50 -0KL N1 "C1'" H12 109.342 1.50 -0KL "C1'" N1 C6 120.542 1.50 -0KL "C1'" N1 C2 118.315 1.50 -0KL C6 N1 C2 121.143 1.50 -0KL N1 C2 O2 122.923 1.50 -0KL N1 C2 N3 114.685 1.50 -0KL O2 C2 N3 122.392 1.50 -0KL C2 N3 C4 127.005 1.50 -0KL C2 N3 H13 115.634 1.79 -0KL C4 N3 H13 117.361 1.81 -0KL N1 C6 C5 119.516 3.00 -0KL N1 C6 H14 119.319 1.56 -0KL C5 C6 H14 121.165 1.50 -0KL C6 C5 C29 120.070 1.50 -0KL C6 C5 C4 119.860 1.50 -0KL C29 C5 C4 120.070 1.50 -0KL C5 C4 N3 117.790 2.25 -0KL C5 C4 O4 123.755 1.50 -0KL N3 C4 O4 118.455 1.50 -0KL C30 C29 C5 177.148 2.11 -0KL C31 C30 C29 176.729 1.94 -0KL C30 C31 C32 111.839 1.50 -0KL C30 C31 H15 107.904 3.00 -0KL C30 C31 H16 107.904 3.00 -0KL C32 C31 H15 108.846 1.50 -0KL C32 C31 H16 108.846 1.50 -0KL H15 C31 H16 107.879 1.85 -0KL C31 C32 C33 112.881 1.50 -0KL C31 C32 H17 108.773 1.50 -0KL C31 C32 H18 108.773 1.50 -0KL C33 C32 H17 108.630 1.50 -0KL C33 C32 H18 108.630 1.50 -0KL H17 C32 H18 107.927 1.57 -0KL C32 C33 N34 114.751 2.00 -0KL C32 C33 H19 108.627 1.50 -0KL C32 C33 H20 108.627 1.50 -0KL N34 C33 H19 108.763 1.50 -0KL N34 C33 H20 108.763 1.50 -0KL H19 C33 H20 107.806 1.50 -0KL C33 N34 H21 110.839 3.00 -0KL C33 N34 H22 110.839 3.00 -0KL H21 N34 H22 107.243 3.00 +0KL O1G PG O3G 112.609 3.00 +0KL O1G PG O2G 112.609 3.00 +0KL O1G PG O3B 106.004 3.00 +0KL O3G PG O2G 112.609 3.00 +0KL O3G PG O3B 106.004 3.00 +0KL O2G PG O3B 106.004 3.00 +0KL PG O3B PB 132.613 3.00 +0KL O2B PB O3B 108.634 3.00 +0KL O2B PB O1B 119.776 1.50 +0KL O2B PB O3A 108.634 3.00 +0KL O3B PB O1B 108.634 3.00 +0KL O3B PB O3A 100.990 3.00 +0KL O1B PB O3A 108.634 3.00 +0KL PB O3A PA 133.108 3.00 +0KL O1A PA O3A 109.053 3.00 +0KL O1A PA "O5'" 109.340 2.31 +0KL O1A PA O2A 118.805 3.00 +0KL O3A PA "O5'" 100.137 3.00 +0KL O3A PA O2A 109.053 3.00 +0KL "O5'" PA O2A 109.340 2.31 +0KL "C5'" "O5'" PA 116.362 1.50 +0KL "O5'" "C5'" "C4'" 109.454 1.61 +0KL "O5'" "C5'" H5 109.882 1.50 +0KL "O5'" "C5'" H6 109.882 1.50 +0KL "C4'" "C5'" H5 109.589 1.50 +0KL "C4'" "C5'" H6 109.589 1.50 +0KL H5 "C5'" H6 108.471 1.50 +0KL "C5'" "C4'" "C3'" 113.954 2.40 +0KL "C5'" "C4'" "O4'" 110.351 1.93 +0KL "C5'" "C4'" H7 108.351 1.59 +0KL "C3'" "C4'" "O4'" 105.546 1.50 +0KL "C3'" "C4'" H7 109.033 1.50 +0KL "O4'" "C4'" H7 108.778 1.50 +0KL "O3'" "C3'" "C4'" 110.611 3.00 +0KL "O3'" "C3'" "C2'" 110.452 3.00 +0KL "O3'" "C3'" H8 110.786 1.88 +0KL "C4'" "C3'" "C2'" 102.581 1.50 +0KL "C4'" "C3'" H8 110.734 1.65 +0KL "C2'" "C3'" H8 110.938 1.50 +0KL "C3'" "O3'" H9 108.690 3.00 +0KL "C3'" "C2'" "C1'" 102.658 2.13 +0KL "C3'" "C2'" H10 111.287 1.86 +0KL "C3'" "C2'" H11 111.287 1.86 +0KL "C1'" "C2'" H10 111.181 1.50 +0KL "C1'" "C2'" H11 111.181 1.50 +0KL H10 "C2'" H11 109.095 1.50 +0KL "C4'" "O4'" "C1'" 109.881 1.50 +0KL "O4'" "C1'" "C2'" 106.263 1.50 +0KL "O4'" "C1'" N1 107.769 1.50 +0KL "O4'" "C1'" H12 109.467 1.50 +0KL "C2'" "C1'" N1 114.169 1.50 +0KL "C2'" "C1'" H12 109.883 1.50 +0KL N1 "C1'" H12 109.124 1.71 +0KL "C1'" N1 C6 120.787 1.69 +0KL "C1'" N1 C2 117.925 1.50 +0KL C6 N1 C2 121.289 1.50 +0KL N1 C2 O2 123.015 1.50 +0KL N1 C2 N3 114.617 1.50 +0KL O2 C2 N3 122.367 1.50 +0KL C2 N3 C4 127.135 1.50 +0KL C2 N3 H13 115.603 3.00 +0KL C4 N3 H13 117.262 3.00 +0KL N1 C6 C5 121.039 1.50 +0KL N1 C6 H14 118.907 1.83 +0KL C5 C6 H14 120.054 1.50 +0KL C6 C5 C29 122.105 1.50 +0KL C6 C5 C4 119.880 1.78 +0KL C29 C5 C4 118.015 1.50 +0KL C5 C4 N3 116.040 1.50 +0KL C5 C4 O4 124.666 1.50 +0KL N3 C4 O4 119.294 1.50 +0KL C30 C29 C5 180.000 3.00 +0KL C31 C30 C29 180.000 3.00 +0KL C30 C31 C32 113.100 1.92 +0KL C30 C31 H15 108.951 3.00 +0KL C30 C31 H16 108.951 3.00 +0KL C32 C31 H15 108.972 1.90 +0KL C32 C31 H16 108.972 1.90 +0KL H15 C31 H16 107.484 3.00 +0KL C31 C32 C33 112.759 1.81 +0KL C31 C32 H17 108.912 1.87 +0KL C31 C32 H18 108.912 1.87 +0KL C33 C32 H17 108.846 1.54 +0KL C33 C32 H18 108.846 1.54 +0KL H17 C32 H18 107.958 2.23 +0KL C32 C33 N34 114.066 3.00 +0KL C32 C33 H19 109.277 3.00 +0KL C32 C33 H20 109.277 3.00 +0KL N34 C33 H19 108.448 3.00 +0KL N34 C33 H20 108.448 3.00 +0KL H19 C33 H20 107.705 3.00 +0KL C33 N34 H21 109.340 3.00 +0KL C33 N34 H22 109.340 3.00 +0KL H21 N34 H22 108.079 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -247,32 +306,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0KL sp3_sp3_40 "C4'" "C5'" "O5'" PA 180.000 10.0 3 -0KL sp3_sp3_43 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 -0KL sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 -0KL sp3_sp3_62 "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 -0KL sp3_sp3_58 "C4'" "C3'" "O3'" H9 180.000 10.0 3 -0KL sp3_sp3_11 "C1'" "C2'" "C3'" "O3'" 60.000 10.0 3 -0KL sp3_sp3_19 "O4'" "C1'" "C2'" "C3'" 60.000 10.0 3 -0KL sp3_sp3_28 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 -0KL sp2_sp3_1 C6 N1 "C1'" "O4'" 150.000 10.0 6 -0KL sp3_sp3_33 PB O3B PG O1G 60.000 10.0 3 -0KL const_24 O2 C2 N1 "C1'" 0.000 10.0 2 -0KL const_sp2_sp2_2 C5 C6 N1 "C1'" 180.000 5.0 2 -0KL const_19 O2 C2 N3 C4 180.000 10.0 2 -0KL const_15 O4 C4 N3 C2 180.000 10.0 2 -0KL const_sp2_sp2_7 C29 C5 C6 N1 180.000 5.0 2 -0KL const_12 O4 C4 C5 C29 0.000 10.0 2 -0KL other_tor_2 C30 C29 C5 C6 90.000 10.0 1 -0KL other_tor_1 C5 C29 C30 C31 180.000 10.0 1 -0KL sp3_sp3_64 C29 C30 C31 C32 180.000 10.0 3 -0KL sp3_sp3_67 C30 C31 C32 C33 180.000 10.0 3 -0KL sp3_sp3_76 C31 C32 C33 N34 180.000 10.0 3 -0KL sp3_sp3_85 C32 C33 N34 H21 180.000 10.0 3 -0KL sp3_sp3_36 PG O3B PB O2B 60.000 10.0 3 -0KL sp3_sp3_39 PA O3A PB O2B 60.000 10.0 3 -0KL sp3_sp3_54 PB O3A PA O1A 60.000 10.0 3 -0KL sp3_sp3_57 "C5'" "O5'" PA O1A 60.000 10.0 3 +0KL sp3_sp3_1 "C4'" "C5'" "O5'" PA 180.000 10.0 3 +0KL sp3_sp3_2 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +0KL sp3_sp3_3 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +0KL sp3_sp3_4 "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 +0KL sp3_sp3_5 "C4'" "C3'" "O3'" H9 180.000 10.0 3 +0KL sp3_sp3_6 "C1'" "C2'" "C3'" "O3'" 60.000 10.0 3 +0KL sp3_sp3_7 "O4'" "C1'" "C2'" "C3'" 60.000 10.0 3 +0KL sp3_sp3_8 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +0KL sp2_sp3_1 C6 N1 "C1'" "O4'" 150.000 20.0 6 +0KL sp3_sp3_9 PB O3B PG O1G 60.000 10.0 3 +0KL const_0 O2 C2 N1 "C1'" 0.000 0.0 1 +0KL const_1 C5 C6 N1 "C1'" 180.000 0.0 1 +0KL const_2 O2 C2 N3 C4 180.000 0.0 1 +0KL const_3 O4 C4 N3 C2 180.000 0.0 1 +0KL const_4 C29 C5 C6 N1 180.000 0.0 1 +0KL const_5 O4 C4 C5 C29 0.000 0.0 1 +0KL sp3_sp3_10 C30 C31 C32 C33 180.000 10.0 3 +0KL sp3_sp3_11 C31 C32 C33 N34 180.000 10.0 3 +0KL sp3_sp3_12 C32 C33 N34 H21 180.000 10.0 3 +0KL sp3_sp3_13 PG O3B PB O2B 60.000 10.0 3 +0KL sp3_sp3_14 PA O3A PB O2B 60.000 10.0 3 +0KL sp3_sp3_15 PB O3A PA O1A 60.000 10.0 3 +0KL sp3_sp3_16 "C5'" "O5'" PA O1A 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -281,48 +338,68 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -0KL chir_1 PG O3B O3G O2G both -0KL chir_2 PB O3A O3B O1B both -0KL chir_3 PA O3A "O5'" O2A both -0KL chir_4 "C4'" "O4'" "C3'" "C5'" negative -0KL chir_5 "C3'" "O3'" "C4'" "C2'" positive -0KL chir_6 "C1'" "O4'" N1 "C2'" negative +0KL chir_1 PB O3A O3B O1B both +0KL chir_2 PA O3A "O5'" O2A both +0KL chir_3 "C4'" "O4'" "C3'" "C5'" negative +0KL chir_4 "C3'" "O3'" "C4'" "C2'" positive +0KL chir_5 "C1'" "O4'" N1 "C2'" negative +0KL chir_6 PG O3B O3G O2G both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0KL plan-1 "C1'" 0.020 -0KL plan-1 C2 0.020 -0KL plan-1 C29 0.020 -0KL plan-1 C4 0.020 -0KL plan-1 C5 0.020 -0KL plan-1 C6 0.020 -0KL plan-1 H13 0.020 -0KL plan-1 H14 0.020 -0KL plan-1 N1 0.020 -0KL plan-1 N3 0.020 -0KL plan-1 O2 0.020 -0KL plan-1 O4 0.020 +0KL plan-1 "C1'" 0.020 +0KL plan-1 C2 0.020 +0KL plan-1 C29 0.020 +0KL plan-1 C4 0.020 +0KL plan-1 C5 0.020 +0KL plan-1 C6 0.020 +0KL plan-1 H13 0.020 +0KL plan-1 H14 0.020 +0KL plan-1 N1 0.020 +0KL plan-1 N3 0.020 +0KL plan-1 O2 0.020 +0KL plan-1 O4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0KL ring-1 C4' NO +0KL ring-1 C3' NO +0KL ring-1 C2' NO +0KL ring-1 O4' NO +0KL ring-1 C1' NO +0KL ring-2 N1 YES +0KL ring-2 C2 YES +0KL ring-2 N3 YES +0KL ring-2 C6 YES +0KL ring-2 C5 YES +0KL ring-2 C4 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0KL SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(C#CCCCN)=C1)CC2O -0KL InChI InChI 1.03 InChI=1S/C14H22N3O14P3/c15-5-3-1-2-4-9-7-17(14(20)16-13(9)19)12-6-10(18)11(29-12)8-28-33(24,25)31-34(26,27)30-32(21,22)23/h7,10-12,18H,1,3,5-6,8,15H2,(H,24,25)(H,26,27)(H,16,19,20)(H2,21,22,23)/t10-,11+,12+/m0/s1 -0KL InChIKey InChI 1.03 WENDCSLWIXFOST-QJPTWQEYSA-N -0KL SMILES_CANONICAL CACTVS 3.370 NCCCC#CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O -0KL SMILES CACTVS 3.370 NCCCC#CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O -0KL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C#CCCCN)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O -0KL SMILES "OpenEye OEToolkits" 1.7.6 C1C(C(OC1N2C=C(C(=O)NC2=O)C#CCCCN)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O +0KL SMILES ACDLabs 12.01 "O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(C#CCCCN)=C1)CC2O" +0KL InChI InChI 1.03 "InChI=1S/C14H22N3O14P3/c15-5-3-1-2-4-9-7-17(14(20)16-13(9)19)12-6-10(18)11(29-12)8-28-33(24,25)31-34(26,27)30-32(21,22)23/h7,10-12,18H,1,3,5-6,8,15H2,(H,24,25)(H,26,27)(H,16,19,20)(H2,21,22,23)/t10-,11+,12+/m0/s1" +0KL InChIKey InChI 1.03 WENDCSLWIXFOST-QJPTWQEYSA-N +0KL SMILES_CANONICAL CACTVS 3.370 "NCCCC#CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O" +0KL SMILES CACTVS 3.370 "NCCCC#CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O" +0KL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C#CCCCN)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O" +0KL SMILES "OpenEye OEToolkits" 1.7.6 "C1C(C(OC1N2C=C(C(=O)NC2=O)C#CCCCN)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0KL acedrg 243 "dictionary generator" -0KL acedrg_database 11 "data source" -0KL rdkit 2017.03.2 "Chemoinformatics tool" -0KL refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0KL acedrg 326 "dictionary generator" +0KL acedrg_database 12 "data source" +0KL rdkit 2023.03.3 "Chemoinformatics tool" +0KL servalcat 0.4.120 'optimization tool' diff --git a/0/0KR.cif b/0/0KR.cif index d38f2fbe8..6876a565f 100644 --- a/0/0KR.cif +++ b/0/0KR.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,126 +7,180 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0KR 0KR (2E,5R)-5-cyclopropyl-2-imino-3-methyl-5-{3-[5-(prop-1-yn-1-yl)pyridin-3-yl]phenyl}imidazolidin-4-one NON-POLYMER 47 26 . -# +0KR 0KR "(2E,5R)-5-cyclopropyl-2-imino-3-methyl-5-{3-[5-(prop-1-yn-1-yl)pyridin-3-yl]phenyl}imidazolidin-4-one" NON-POLYMER 47 26 . + data_comp_0KR -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0KR C1 C CT 0 22.314 10.720 21.821 -0KR N1 N NR5 0 22.658 9.621 22.722 -0KR C2 C CR5 0 23.003 10.036 23.934 -0KR N2 N NT 0 23.021 11.453 23.949 -0KR C3 C CR5 0 22.411 11.917 22.801 -0KR C4 C CH1 0 20.856 10.618 21.400 -0KR O1 O O 0 22.023 13.053 22.598 -0KR C5 C CR6 0 23.360 10.870 20.704 -0KR C6 C CR16 0 24.716 10.911 21.033 -0KR C7 C CR6 0 25.703 11.039 20.042 -0KR C8 C CR16 0 25.298 11.124 18.709 -0KR C9 C CR16 0 23.957 11.082 18.373 -0KR C10 C CR16 0 22.992 10.954 19.363 -0KR N3 N NH2 1 23.281 9.251 24.941 -0KR C11 C CH3 0 23.293 12.302 25.107 -0KR C12 C CH2 0 19.791 9.868 22.153 -0KR C13 C CH2 0 20.292 9.334 20.858 -0KR C14 C CR6 0 27.141 11.086 20.408 -0KR C15 C CR16 0 27.679 10.194 21.339 -0KR C16 C CR6 0 29.032 10.256 21.670 -0KR C17 C CR16 0 29.807 11.231 21.039 -0KR C19 C CR16 0 28.021 12.010 19.850 -0KR C21 C CSP 0 29.606 9.350 22.630 -0KR N5 N NRD6 0 29.326 12.098 20.143 -0KR C22 C CSP 0 30.063 8.646 23.476 -0KR C23 C CH3 0 30.615 7.807 24.537 -0KR H21 H H 0 22.640 8.783 22.490 -0KR H1 H H 0 20.580 11.454 20.953 -0KR H2 H H 0 24.983 10.852 21.945 -0KR H3 H H 0 25.947 11.212 18.029 -0KR H4 H H 0 23.696 11.140 17.467 -0KR H5 H H 0 22.085 10.926 19.118 -0KR H6 H H 0 23.504 9.590 25.719 -0KR H7 H H 0 23.242 8.379 24.832 -0KR H8 H H 0 23.549 13.188 24.808 -0KR H9 H H 0 24.016 11.917 25.627 -0KR H10 H H 0 22.497 12.363 25.658 -0KR H11 H H 0 20.040 9.403 22.971 -0KR H12 H H 0 18.895 10.246 22.179 -0KR H13 H H 0 20.857 8.542 20.874 -0KR H14 H H 0 19.706 9.381 20.083 -0KR H15 H H 0 27.127 9.549 21.748 -0KR H16 H H 0 30.723 11.279 21.257 -0KR H17 H H 0 27.678 12.617 19.222 -0KR H18 H H 0 29.896 7.390 25.038 -0KR H19 H H 0 31.150 8.347 25.142 -0KR H20 H H 0 31.177 7.114 24.154 +0KR C1 C1 C CT 0 22.367 10.879 21.979 +0KR N1 N1 N NH1 0 22.908 10.192 23.150 +0KR C2 C2 C CR5 0 22.818 10.874 24.284 +0KR N2 N2 N NH0 0 22.210 12.084 24.025 +0KR C3 C3 C CR5 0 21.910 12.184 22.693 +0KR C4 C4 C CH1 0 21.113 10.161 21.466 +0KR O1 O1 O O 0 21.381 13.139 22.159 +0KR C5 C5 C CR6 0 23.420 11.240 20.898 +0KR C6 C6 C CR16 0 24.776 10.983 21.091 +0KR C7 C7 C CR6 0 25.777 11.264 20.145 +0KR C8 C8 C CR16 0 25.352 11.910 18.979 +0KR C9 C9 C CR16 0 24.014 12.179 18.756 +0KR C10 C10 C CR16 0 23.057 11.859 19.706 +0KR N3 N3 N NH2 1 23.258 10.423 25.454 +0KR C11 C11 C CH3 0 21.924 13.133 25.008 +0KR C12 C12 C CH2 0 20.352 9.050 22.134 +0KR C13 C13 C CH2 0 21.173 8.761 20.926 +0KR C14 C14 C CR6 0 27.227 10.983 20.421 +0KR C15 C15 C CR16 0 27.646 9.917 21.224 +0KR C16 C16 C CR6 0 28.996 9.659 21.450 +0KR C17 C17 C CR16 0 29.919 10.484 20.823 +0KR C19 C19 C CR16 0 28.269 11.710 19.827 +0KR C21 C21 C CSP 0 29.428 8.585 22.299 +0KR N5 N5 N N20 0 29.576 11.491 20.033 +0KR C22 C22 C CSP 0 29.790 7.703 23.016 +0KR C23 C23 C CH3 0 30.237 6.630 23.900 +0KR H21 H21 H H 0 23.267 9.399 23.115 +0KR H1 H1 H H 0 20.557 10.798 20.952 +0KR H2 H2 H H 0 25.041 10.567 21.901 +0KR H3 H3 H H 0 25.978 12.127 18.308 +0KR H4 H4 H H 0 23.749 12.594 17.949 +0KR H5 H5 H H 0 22.155 12.060 19.536 +0KR H6 H6 H H 0 23.624 9.630 25.486 +0KR H7 H7 H H 0 23.196 10.885 26.190 +0KR H8 H8 H H 0 21.132 13.624 24.742 +0KR H9 H9 H H 0 22.678 13.740 25.060 +0KR H10 H10 H H 0 21.773 12.732 25.876 +0KR H11 H11 H H 0 20.669 8.720 22.989 +0KR H12 H12 H H 0 19.386 9.037 22.041 +0KR H13 H13 H H 0 21.995 8.260 21.045 +0KR H14 H14 H H 0 20.709 8.571 20.096 +0KR H15 H15 H H 0 27.004 9.371 21.643 +0KR H16 H16 H H 0 30.837 10.319 20.965 +0KR H17 H17 H H 0 28.043 12.440 19.274 +0KR H18 H18 H H 0 29.471 6.163 24.271 +0KR H19 H19 H H 0 30.764 6.997 24.628 +0KR H20 H20 H H 0 30.782 5.996 23.406 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0KR C1 C[5](C[6a]C[6a]2)(C[3]C[3]2H)(C[5]N[5]O)(N[5]C[5]H){1|C<4>,1|N<3>,2|C<3>,6|H<1>} +0KR N1 N[5](C[5]C[6a]C[3]C[5])(C[5]N[5]N)(H){1|H<1>,1|O<1>,2|C<3>,3|C<4>} +0KR C2 C[5](N[5]C[5]C)(N[5]C[5]H)(NHH){1|C<3>,1|C<4>,1|O<1>} +0KR N2 N[5](C[5]C[5]O)(C[5]N[5]N)(CH3){1|C<3>,1|C<4>,1|H<1>} +0KR C3 C[5](C[5]C[6a]C[3]N[5])(N[5]C[5]C)(O){1|N<3>,2|C<3>,2|C<4>,2|H<1>} +0KR C4 C[3](C[5]C[6a]C[5]N[5])(C[3]C[3]HH)2(H){1|H<1>,1|N<3>,1|O<1>,3|C<3>} +0KR O1 O(C[5]C[5]N[5]) +0KR C5 C[6a](C[5]C[3]C[5]N[5])(C[6a]C[6a]H)2{1|N<3>,1|O<1>,2|C<4>,3|C<3>,3|H<1>} +0KR C6 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]2)(H){1|C<4>,1|N<3>,2|H<1>,4|C<3>} +0KR C7 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<4>,1|N<2>,2|C<3>,3|H<1>} +0KR C8 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +0KR C9 C[6a](C[6a]C[6a]H)2(H){1|C<4>,2|C<3>} +0KR C10 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>} +0KR N3 N(C[5]N[5]2)(H)2 +0KR C11 C(N[5]C[5]2)(H)3 +0KR C12 C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|N<3>,2|C<3>} +0KR C13 C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|N<3>,2|C<3>} +0KR C14 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]H){1|C<2>,2|H<1>,3|C<3>} +0KR C15 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|H<1>} +0KR C16 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CC){2|C<3>} +0KR C17 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +0KR C19 C[6a](C[6a]C[6a]2)(N[6a]C[6a])(H){2|H<1>,3|C<3>} +0KR C21 C(C[6a]C[6a]2)(CC) +0KR N5 N[6a](C[6a]C[6a]H)2{1|C<2>,2|C<3>} +0KR C22 C(CC[6a])(CH3) +0KR C23 C(CC)(H)3 +0KR H21 H(N[5]C[5]2) +0KR H1 H(C[3]C[3]2C[5]) +0KR H2 H(C[6a]C[6a]2) +0KR H3 H(C[6a]C[6a]2) +0KR H4 H(C[6a]C[6a]2) +0KR H5 H(C[6a]C[6a]2) +0KR H6 H(NC[5]H) +0KR H7 H(NC[5]H) +0KR H8 H(CN[5]HH) +0KR H9 H(CN[5]HH) +0KR H10 H(CN[5]HH) +0KR H11 H(C[3]C[3]2H) +0KR H12 H(C[3]C[3]2H) +0KR H13 H(C[3]C[3]2H) +0KR H14 H(C[3]C[3]2H) +0KR H15 H(C[6a]C[6a]2) +0KR H16 H(C[6a]C[6a]N[6a]) +0KR H17 H(C[6a]C[6a]N[6a]) +0KR H18 H(CCHH) +0KR H19 H(CCHH) +0KR H20 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0KR C8 C9 DOUBLE y 1.379 0.0184 1.379 0.0184 -0KR C9 C10 SINGLE y 1.386 0.0100 1.386 0.0100 -0KR C7 C8 SINGLE y 1.392 0.0100 1.392 0.0100 -0KR C5 C10 DOUBLE y 1.387 0.0100 1.387 0.0100 -0KR C19 N5 DOUBLE y 1.336 0.0100 1.336 0.0100 -0KR C14 C19 SINGLE y 1.389 0.0100 1.389 0.0100 -0KR C7 C14 SINGLE n 1.483 0.0100 1.483 0.0100 -0KR C6 C7 DOUBLE y 1.399 0.0100 1.399 0.0100 -0KR C17 N5 SINGLE y 1.333 0.0100 1.333 0.0100 -0KR C14 C15 DOUBLE y 1.391 0.0108 1.391 0.0108 -0KR C5 C6 SINGLE y 1.389 0.0100 1.389 0.0100 -0KR C1 C5 SINGLE n 1.521 0.0178 1.521 0.0178 -0KR C16 C17 DOUBLE y 1.394 0.0100 1.394 0.0100 -0KR C4 C13 SINGLE n 1.503 0.0100 1.503 0.0100 -0KR C12 C13 SINGLE n 1.489 0.0102 1.489 0.0102 -0KR C15 C16 SINGLE y 1.390 0.0116 1.390 0.0116 -0KR C1 C4 SINGLE n 1.513 0.0160 1.513 0.0160 -0KR C4 C12 SINGLE n 1.503 0.0100 1.503 0.0100 -0KR C16 C21 SINGLE n 1.439 0.0100 1.439 0.0100 -0KR C1 N1 SINGLE n 1.462 0.0100 1.462 0.0100 -0KR C1 C3 SINGLE n 1.554 0.0167 1.554 0.0167 -0KR C3 O1 DOUBLE n 1.217 0.0100 1.217 0.0100 -0KR N1 C2 SINGLE n 1.322 0.0161 1.322 0.0161 -0KR C21 C22 TRIPLE n 1.192 0.0100 1.192 0.0100 -0KR N2 C3 SINGLE n 1.381 0.0162 1.381 0.0162 -0KR C22 C23 SINGLE n 1.461 0.0100 1.461 0.0100 -0KR C2 N2 SINGLE n 1.410 0.0200 1.410 0.0200 -0KR C2 N3 DOUBLE n 1.305 0.0100 1.305 0.0100 -0KR N2 C11 SINGLE n 1.460 0.0106 1.460 0.0106 -0KR N1 H21 SINGLE n 1.016 0.0100 0.870 0.0200 -0KR C4 H1 SINGLE n 1.089 0.0100 0.987 0.0171 -0KR C6 H2 SINGLE n 1.082 0.0130 0.951 0.0159 -0KR C8 H3 SINGLE n 1.082 0.0130 0.945 0.0170 -0KR C9 H4 SINGLE n 1.082 0.0130 0.945 0.0184 -0KR C10 H5 SINGLE n 1.082 0.0130 0.942 0.0197 -0KR N3 H6 SINGLE n 1.016 0.0100 0.879 0.0200 -0KR N3 H7 SINGLE n 1.016 0.0100 0.879 0.0200 -0KR C11 H8 SINGLE n 1.089 0.0100 0.970 0.0148 -0KR C11 H9 SINGLE n 1.089 0.0100 0.970 0.0148 -0KR C11 H10 SINGLE n 1.089 0.0100 0.970 0.0148 -0KR C12 H11 SINGLE n 1.089 0.0100 0.973 0.0113 -0KR C12 H12 SINGLE n 1.089 0.0100 0.973 0.0113 -0KR C13 H13 SINGLE n 1.089 0.0100 0.973 0.0113 -0KR C13 H14 SINGLE n 1.089 0.0100 0.973 0.0113 -0KR C15 H15 SINGLE n 1.082 0.0130 0.942 0.0131 -0KR C17 H16 SINGLE n 1.082 0.0130 0.943 0.0200 -0KR C19 H17 SINGLE n 1.082 0.0130 0.939 0.0102 -0KR C23 H18 SINGLE n 1.089 0.0100 0.971 0.0200 -0KR C23 H19 SINGLE n 1.089 0.0100 0.971 0.0200 -0KR C23 H20 SINGLE n 1.089 0.0100 0.971 0.0200 +0KR C8 C9 DOUBLE y 1.384 0.0100 1.384 0.0100 +0KR C9 C10 SINGLE y 1.387 0.0101 1.387 0.0101 +0KR C7 C8 SINGLE y 1.393 0.0106 1.393 0.0106 +0KR C5 C10 DOUBLE y 1.388 0.0100 1.388 0.0100 +0KR C19 N5 DOUBLE y 1.340 0.0144 1.340 0.0144 +0KR C14 C19 SINGLE y 1.391 0.0124 1.391 0.0124 +0KR C7 C14 SINGLE n 1.487 0.0100 1.487 0.0100 +0KR C6 C7 DOUBLE y 1.399 0.0100 1.399 0.0100 +0KR C17 N5 SINGLE y 1.332 0.0176 1.332 0.0176 +0KR C14 C15 DOUBLE y 1.392 0.0100 1.392 0.0100 +0KR C5 C6 SINGLE y 1.389 0.0100 1.389 0.0100 +0KR C1 C5 SINGLE n 1.532 0.0128 1.532 0.0128 +0KR C16 C17 DOUBLE y 1.393 0.0147 1.393 0.0147 +0KR C4 C13 SINGLE n 1.499 0.0108 1.499 0.0108 +0KR C12 C13 SINGLE n 1.488 0.0109 1.488 0.0109 +0KR C15 C16 SINGLE y 1.393 0.0100 1.393 0.0100 +0KR C1 C4 SINGLE n 1.509 0.0146 1.509 0.0146 +0KR C4 C12 SINGLE n 1.499 0.0108 1.499 0.0108 +0KR C16 C21 SINGLE n 1.436 0.0100 1.436 0.0100 +0KR C1 N1 SINGLE n 1.461 0.0100 1.461 0.0100 +0KR C1 C3 SINGLE n 1.556 0.0100 1.556 0.0100 +0KR C3 O1 DOUBLE n 1.212 0.0100 1.212 0.0100 +0KR N1 C2 SINGLE n 1.327 0.0168 1.327 0.0168 +0KR C21 C22 TRIPLE n 1.193 0.0100 1.193 0.0100 +0KR N2 C3 SINGLE n 1.363 0.0100 1.363 0.0100 +0KR C22 C23 SINGLE n 1.460 0.0100 1.460 0.0100 +0KR C2 N2 SINGLE n 1.360 0.0154 1.360 0.0154 +0KR C2 N3 DOUBLE n 1.320 0.0145 1.320 0.0145 +0KR N2 C11 SINGLE n 1.460 0.0100 1.460 0.0100 +0KR N1 H21 SINGLE n 1.013 0.0120 0.869 0.0200 +0KR C4 H1 SINGLE n 1.092 0.0100 0.989 0.0171 +0KR C6 H2 SINGLE n 1.085 0.0150 0.951 0.0141 +0KR C8 H3 SINGLE n 1.085 0.0150 0.945 0.0176 +0KR C9 H4 SINGLE n 1.085 0.0150 0.945 0.0197 +0KR C10 H5 SINGLE n 1.085 0.0150 0.940 0.0118 +0KR N3 H6 SINGLE n 1.013 0.0120 0.873 0.0200 +0KR N3 H7 SINGLE n 1.013 0.0120 0.873 0.0200 +0KR C11 H8 SINGLE n 1.092 0.0100 0.969 0.0154 +0KR C11 H9 SINGLE n 1.092 0.0100 0.969 0.0154 +0KR C11 H10 SINGLE n 1.092 0.0100 0.969 0.0154 +0KR C12 H11 SINGLE n 1.092 0.0100 0.970 0.0100 +0KR C12 H12 SINGLE n 1.092 0.0100 0.970 0.0100 +0KR C13 H13 SINGLE n 1.092 0.0100 0.970 0.0100 +0KR C13 H14 SINGLE n 1.092 0.0100 0.970 0.0100 +0KR C15 H15 SINGLE n 1.085 0.0150 0.942 0.0100 +0KR C17 H16 SINGLE n 1.085 0.0150 0.944 0.0200 +0KR C19 H17 SINGLE n 1.085 0.0150 0.943 0.0100 +0KR C23 H18 SINGLE n 1.092 0.0100 0.971 0.0200 +0KR C23 H19 SINGLE n 1.092 0.0100 0.971 0.0200 +0KR C23 H20 SINGLE n 1.092 0.0100 0.971 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -135,93 +188,94 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0KR C5 C1 C4 115.156 2.97 -0KR C5 C1 N1 112.597 1.76 -0KR C5 C1 C3 112.135 3.00 -0KR C4 C1 N1 111.745 2.69 -0KR C4 C1 C3 110.535 3.00 -0KR N1 C1 C3 101.369 1.50 -0KR C1 N1 C2 112.420 2.00 -0KR C1 N1 H21 124.040 2.18 -0KR C2 N1 H21 123.540 1.50 -0KR N1 C2 N2 109.116 2.20 -0KR N1 C2 N3 125.436 1.50 -0KR N2 C2 N3 125.448 2.40 -0KR C3 N2 C2 109.935 2.71 -0KR C3 N2 C11 122.508 1.50 -0KR C2 N2 C11 122.993 3.00 -0KR C1 C3 O1 126.138 1.50 -0KR C1 C3 N2 108.170 1.65 -0KR O1 C3 N2 125.692 1.50 -0KR C13 C4 C1 122.879 2.76 -0KR C13 C4 C12 59.396 1.50 -0KR C13 C4 H1 119.094 3.00 -0KR C1 C4 C12 122.879 2.76 -0KR C1 C4 H1 113.063 3.00 -0KR C12 C4 H1 119.094 3.00 -0KR C10 C5 C6 119.090 1.50 -0KR C10 C5 C1 120.455 1.59 -0KR C6 C5 C1 120.455 1.59 -0KR C7 C6 C5 120.112 1.53 -0KR C7 C6 H2 119.686 1.50 -0KR C5 C6 H2 120.202 1.50 -0KR C8 C7 C14 121.171 1.50 -0KR C8 C7 C6 118.145 1.50 -0KR C14 C7 C6 120.684 1.52 -0KR C9 C8 C7 121.074 1.50 -0KR C9 C8 H3 119.542 1.50 -0KR C7 C8 H3 119.384 1.50 -0KR C8 C9 C10 120.745 1.50 -0KR C8 C9 H4 119.659 1.50 -0KR C10 C9 H4 119.596 1.50 -0KR C9 C10 C5 120.833 1.50 -0KR C9 C10 H5 119.665 1.50 -0KR C5 C10 H5 119.502 1.50 -0KR C2 N3 H6 119.740 2.22 -0KR C2 N3 H7 119.740 2.22 -0KR H6 N3 H7 120.519 2.04 -0KR N2 C11 H8 109.525 1.50 -0KR N2 C11 H9 109.525 1.50 -0KR N2 C11 H10 109.525 1.50 -0KR H8 C11 H9 109.462 1.50 -0KR H8 C11 H10 109.462 1.50 -0KR H9 C11 H10 109.462 1.50 -0KR C13 C12 C4 60.332 1.50 -0KR C13 C12 H11 118.191 1.50 -0KR C13 C12 H12 118.191 1.50 -0KR C4 C12 H11 118.143 1.50 -0KR C4 C12 H12 118.143 1.50 -0KR H11 C12 H12 113.567 2.32 -0KR C4 C13 C12 60.332 1.50 -0KR C4 C13 H13 118.143 1.50 -0KR C4 C13 H14 118.143 1.50 -0KR C12 C13 H13 118.191 1.50 -0KR C12 C13 H14 118.191 1.50 -0KR H13 C13 H14 113.567 2.32 -0KR C19 C14 C7 122.239 1.50 -0KR C19 C14 C15 116.705 1.50 -0KR C7 C14 C15 121.055 1.53 -0KR C14 C15 C16 120.039 1.50 -0KR C14 C15 H15 120.091 1.50 -0KR C16 C15 H15 119.870 1.50 -0KR C17 C16 C15 117.732 1.50 -0KR C17 C16 C21 121.187 1.50 -0KR C15 C16 C21 121.080 1.50 -0KR N5 C17 C16 123.994 1.50 -0KR N5 C17 H16 118.072 1.50 -0KR C16 C17 H16 117.934 1.50 -0KR N5 C19 C14 124.764 1.50 -0KR N5 C19 H17 117.495 1.50 -0KR C14 C19 H17 117.741 1.50 -0KR C16 C21 C22 177.148 2.11 -0KR C19 N5 C17 116.765 1.50 -0KR C21 C22 C23 180.000 3.00 -0KR C22 C23 H18 110.050 1.66 -0KR C22 C23 H19 110.050 1.66 -0KR C22 C23 H20 110.050 1.66 -0KR H18 C23 H19 109.163 2.69 -0KR H18 C23 H20 109.163 2.69 -0KR H19 C23 H20 109.163 2.69 +0KR C5 C1 C4 114.807 3.00 +0KR C5 C1 N1 112.603 3.00 +0KR C5 C1 C3 112.081 3.00 +0KR C4 C1 N1 111.577 3.00 +0KR C4 C1 C3 110.766 3.00 +0KR N1 C1 C3 101.622 2.33 +0KR C1 N1 C2 112.496 3.00 +0KR C1 N1 H21 123.817 3.00 +0KR C2 N1 H21 123.687 3.00 +0KR N1 C2 N2 108.544 3.00 +0KR N1 C2 N3 125.469 1.50 +0KR N2 C2 N3 125.987 1.50 +0KR C3 N2 C2 110.206 3.00 +0KR C3 N2 C11 124.368 1.50 +0KR C2 N2 C11 125.426 1.50 +0KR C1 C3 O1 126.306 1.50 +0KR C1 C3 N2 108.434 1.50 +0KR O1 C3 N2 125.259 1.71 +0KR C13 C4 C1 122.310 3.00 +0KR C13 C4 C12 59.406 1.50 +0KR C13 C4 H1 118.306 3.00 +0KR C1 C4 C12 122.310 3.00 +0KR C1 C4 H1 113.275 3.00 +0KR C12 C4 H1 118.306 3.00 +0KR C10 C5 C6 118.542 1.50 +0KR C10 C5 C1 120.729 2.26 +0KR C6 C5 C1 120.729 2.26 +0KR C7 C6 C5 122.578 2.32 +0KR C7 C6 H2 118.445 1.50 +0KR C5 C6 H2 118.977 1.50 +0KR C8 C7 C14 121.407 1.50 +0KR C8 C7 C6 117.687 1.50 +0KR C14 C7 C6 120.906 2.79 +0KR C9 C8 C7 120.544 1.50 +0KR C9 C8 H3 119.802 1.50 +0KR C7 C8 H3 119.654 1.50 +0KR C8 C9 C10 120.300 1.50 +0KR C8 C9 H4 119.877 1.50 +0KR C10 C9 H4 119.827 1.50 +0KR C9 C10 C5 120.344 1.50 +0KR C9 C10 H5 119.907 1.50 +0KR C5 C10 H5 119.748 1.50 +0KR C2 N3 H6 119.756 3.00 +0KR C2 N3 H7 119.756 3.00 +0KR H6 N3 H7 120.488 3.00 +0KR N2 C11 H8 109.457 1.50 +0KR N2 C11 H9 109.457 1.50 +0KR N2 C11 H10 109.457 1.50 +0KR H8 C11 H9 109.447 1.93 +0KR H8 C11 H10 109.447 1.93 +0KR H9 C11 H10 109.447 1.93 +0KR C13 C12 C4 60.285 1.50 +0KR C13 C12 H11 117.959 1.50 +0KR C13 C12 H12 117.959 1.50 +0KR C4 C12 H11 118.106 1.50 +0KR C4 C12 H12 118.106 1.50 +0KR H11 C12 H12 114.045 3.00 +0KR C4 C13 C12 60.285 1.50 +0KR C4 C13 H13 118.106 1.50 +0KR C4 C13 H14 118.106 1.50 +0KR C12 C13 H13 117.959 1.50 +0KR C12 C13 H14 117.959 1.50 +0KR H13 C13 H14 114.045 3.00 +0KR C19 C14 C7 121.856 1.50 +0KR C19 C14 C15 116.205 1.50 +0KR C7 C14 C15 121.939 1.50 +0KR C14 C15 C16 121.099 1.50 +0KR C14 C15 H15 119.339 1.50 +0KR C16 C15 H15 119.562 1.50 +0KR C17 C16 C15 117.567 1.50 +0KR C17 C16 C21 120.805 1.67 +0KR C15 C16 C21 121.629 1.67 +0KR N5 C17 C16 123.652 1.50 +0KR N5 C17 H16 118.129 1.50 +0KR C16 C17 H16 118.220 1.50 +0KR N5 C19 C14 124.201 1.50 +0KR N5 C19 H17 117.804 1.50 +0KR C14 C19 H17 117.995 1.50 +0KR C16 C21 C22 180.000 3.00 +0KR C19 N5 C17 117.277 2.04 +0KR C21 C22 C23 180.000 3.00 +0KR C22 C23 H18 110.131 2.00 +0KR C22 C23 H19 110.131 2.00 +0KR C22 C23 H20 110.131 2.00 +0KR H18 C23 H19 108.952 3.00 +0KR H18 C23 H20 108.952 3.00 +0KR H19 C23 H20 108.952 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -232,32 +286,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0KR sp2_sp3_2 C2 N1 C1 C5 120.000 10.0 6 -0KR sp3_sp3_37 C21 C22 C23 H18 180.000 10.0 3 -0KR sp3_sp3_22 N1 C1 C4 C12 60.000 10.0 3 -0KR sp2_sp3_9 C10 C5 C1 C3 30.000 10.0 6 -0KR const_sp2_sp2_9 C7 C8 C9 C10 0.000 5.0 2 -0KR const_sp2_sp2_5 C5 C10 C9 C8 0.000 5.0 2 -0KR const_39 C7 C14 C15 C16 180.000 10.0 2 -0KR const_25 C14 C19 N5 C17 0.000 10.0 2 -0KR const_36 H15 C15 C16 C21 0.000 10.0 2 -0KR const_33 C14 C15 C16 C17 0.000 10.0 2 -0KR sp2_sp3_14 N2 C3 C1 C5 120.000 10.0 6 -0KR sp2_sp2_5 N1 C2 N2 C3 0.000 5.0 2 -0KR const_29 C15 C16 C17 N5 0.000 10.0 2 -0KR const_27 C16 C17 N5 C19 0.000 10.0 2 -0KR sp3_sp3_39 C21 C22 C23 H20 60.000 10.0 3 -0KR sp2_sp2_17 N1 C2 N3 H6 180.000 5.0 2 -0KR sp2_sp2_20 N2 C2 N3 H7 180.000 5.0 2 -0KR sp2_sp2_10 C1 C3 N2 C11 180.000 5.0 2 -0KR sp2_sp3_22 C2 N2 C11 H8 -30.000 10.0 6 -0KR sp2_sp2_14 C19 C14 C7 C6 0.000 5.0 2 -0KR sp3_sp3_1 C12 C13 C4 C1 60.000 10.0 3 -0KR const_sp2_sp2_1 C9 C10 C5 C6 0.000 5.0 2 -0KR const_43 C1 C5 C6 C7 180.000 10.0 2 -0KR const_17 C5 C6 C7 C8 0.000 10.0 2 -0KR const_15 C14 C7 C8 C9 180.000 10.0 2 -0KR sp2_sp2_15 C15 C14 C7 C8 0.000 5.0 2 +0KR sp2_sp3_1 C2 N1 C1 C5 120.000 20.0 6 +0KR sp2_sp3_2 O1 C3 C1 C4 60.000 20.0 6 +0KR sp3_sp3_1 C5 C1 C4 C13 -60.000 10.0 3 +0KR sp2_sp3_3 C10 C5 C1 C4 150.000 20.0 6 +0KR const_0 C7 C8 C9 C10 0.000 0.0 1 +0KR const_1 C5 C10 C9 C8 0.000 0.0 1 +0KR const_2 C19 C14 C15 C16 0.000 0.0 1 +0KR const_3 C7 C14 C19 N5 180.000 0.0 1 +0KR const_4 C14 C15 C16 C21 180.000 0.0 1 +0KR const_5 C21 C16 C17 N5 180.000 0.0 1 +0KR sp2_sp2_1 N3 C2 N1 C1 180.000 5.0 1 +0KR const_6 C16 C17 N5 C19 0.000 0.0 1 +0KR const_7 C14 C19 N5 C17 0.000 0.0 1 +0KR sp2_sp2_2 N1 C2 N3 H7 0.000 5.0 2 +0KR sp2_sp2_3 N3 C2 N2 C11 0.000 5.0 1 +0KR sp2_sp3_4 C3 N2 C11 H9 -90.000 20.0 6 +0KR sp2_sp2_4 O1 C3 N2 C11 0.000 5.0 1 +0KR sp3_sp3_2 C12 C13 C4 C1 60.000 10.0 3 +0KR const_8 C9 C10 C5 C6 0.000 0.0 1 +0KR const_9 C10 C5 C6 C7 0.000 0.0 1 +0KR const_10 C5 C6 C7 C8 0.000 0.0 1 +0KR const_11 C14 C7 C8 C9 180.000 0.0 1 +0KR sp2_sp2_5 C19 C14 C7 C8 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -266,71 +318,104 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -0KR chir_1 C1 N1 C3 C5 negative -0KR chir_2 C4 C1 C13 C12 both +0KR chir_1 C1 N1 C3 C5 negative +0KR chir_2 C4 C1 C13 C12 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0KR plan-1 C1 0.020 -0KR plan-1 C10 0.020 -0KR plan-1 C14 0.020 -0KR plan-1 C5 0.020 -0KR plan-1 C6 0.020 -0KR plan-1 C7 0.020 -0KR plan-1 C8 0.020 -0KR plan-1 C9 0.020 -0KR plan-1 H2 0.020 -0KR plan-1 H3 0.020 -0KR plan-1 H4 0.020 -0KR plan-1 H5 0.020 -0KR plan-2 C14 0.020 -0KR plan-2 C15 0.020 -0KR plan-2 C16 0.020 -0KR plan-2 C17 0.020 -0KR plan-2 C19 0.020 -0KR plan-2 C21 0.020 -0KR plan-2 C7 0.020 -0KR plan-2 H15 0.020 -0KR plan-2 H16 0.020 -0KR plan-2 H17 0.020 -0KR plan-2 N5 0.020 -0KR plan-3 C1 0.020 -0KR plan-3 C2 0.020 -0KR plan-3 H21 0.020 -0KR plan-3 N1 0.020 -0KR plan-4 C2 0.020 -0KR plan-4 N1 0.020 -0KR plan-4 N2 0.020 -0KR plan-4 N3 0.020 -0KR plan-5 C1 0.020 -0KR plan-5 C3 0.020 -0KR plan-5 N2 0.020 -0KR plan-5 O1 0.020 -0KR plan-6 C2 0.020 -0KR plan-6 H6 0.020 -0KR plan-6 H7 0.020 -0KR plan-6 N3 0.020 +0KR plan-1 C1 0.020 +0KR plan-1 C10 0.020 +0KR plan-1 C14 0.020 +0KR plan-1 C5 0.020 +0KR plan-1 C6 0.020 +0KR plan-1 C7 0.020 +0KR plan-1 C8 0.020 +0KR plan-1 C9 0.020 +0KR plan-1 H2 0.020 +0KR plan-1 H3 0.020 +0KR plan-1 H4 0.020 +0KR plan-1 H5 0.020 +0KR plan-2 C14 0.020 +0KR plan-2 C15 0.020 +0KR plan-2 C16 0.020 +0KR plan-2 C17 0.020 +0KR plan-2 C19 0.020 +0KR plan-2 C21 0.020 +0KR plan-2 C7 0.020 +0KR plan-2 H15 0.020 +0KR plan-2 H16 0.020 +0KR plan-2 H17 0.020 +0KR plan-2 N5 0.020 +0KR plan-3 C1 0.020 +0KR plan-3 C2 0.020 +0KR plan-3 H21 0.020 +0KR plan-3 N1 0.020 +0KR plan-4 C2 0.020 +0KR plan-4 N1 0.020 +0KR plan-4 N2 0.020 +0KR plan-4 N3 0.020 +0KR plan-5 C11 0.020 +0KR plan-5 C2 0.020 +0KR plan-5 C3 0.020 +0KR plan-5 N2 0.020 +0KR plan-6 C1 0.020 +0KR plan-6 C3 0.020 +0KR plan-6 N2 0.020 +0KR plan-6 O1 0.020 +0KR plan-7 C2 0.020 +0KR plan-7 H6 0.020 +0KR plan-7 H7 0.020 +0KR plan-7 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0KR ring-1 C1 NO +0KR ring-1 N1 NO +0KR ring-1 C2 NO +0KR ring-1 N2 NO +0KR ring-1 C3 NO +0KR ring-2 C5 YES +0KR ring-2 C6 YES +0KR ring-2 C7 YES +0KR ring-2 C8 YES +0KR ring-2 C9 YES +0KR ring-2 C10 YES +0KR ring-3 C4 NO +0KR ring-3 C12 NO +0KR ring-3 C13 NO +0KR ring-4 C14 YES +0KR ring-4 C15 YES +0KR ring-4 C16 YES +0KR ring-4 C17 YES +0KR ring-4 C19 YES +0KR ring-4 N5 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0KR SMILES ACDLabs 12.01 O=C1N(C(=[N@H])NC1(c3cccc(c2cc(C#CC)cnc2)c3)C4CC4)C -0KR InChI InChI 1.03 InChI=1S/C21H20N4O/c1-3-5-14-10-16(13-23-12-14)15-6-4-7-18(11-15)21(17-8-9-17)19(26)25(2)20(22)24-21/h4,6-7,10-13,17H,8-9H2,1-2H3,(H2,22,24)/t21-/m1/s1 -0KR InChIKey InChI 1.03 HORHMTMHXZJNQJ-OAQYLSRUSA-N -0KR SMILES_CANONICAL CACTVS 3.370 CC#Cc1cncc(c1)c2cccc(c2)[C@]3(NC(=N)N(C)C3=O)C4CC4 -0KR SMILES CACTVS 3.370 CC#Cc1cncc(c1)c2cccc(c2)[C]3(NC(=N)N(C)C3=O)C4CC4 -0KR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C/1\N[C@@](C(=O)N1C)(c2cccc(c2)c3cc(cnc3)C#CC)C4CC4" -0KR SMILES "OpenEye OEToolkits" 1.7.6 CC#Cc1cc(cnc1)c2cccc(c2)C3(C(=O)N(C(=N)N3)C)C4CC4 +0KR SMILES ACDLabs 12.01 "O=C1N(C(=[N@H])NC1(c3cccc(c2cc(C#CC)cnc2)c3)C4CC4)C" +0KR InChI InChI 1.03 "InChI=1S/C21H20N4O/c1-3-5-14-10-16(13-23-12-14)15-6-4-7-18(11-15)21(17-8-9-17)19(26)25(2)20(22)24-21/h4,6-7,10-13,17H,8-9H2,1-2H3,(H2,22,24)/t21-/m1/s1" +0KR InChIKey InChI 1.03 HORHMTMHXZJNQJ-OAQYLSRUSA-N +0KR SMILES_CANONICAL CACTVS 3.370 "CC#Cc1cncc(c1)c2cccc(c2)[C@]3(NC(=N)N(C)C3=O)C4CC4" +0KR SMILES CACTVS 3.370 "CC#Cc1cncc(c1)c2cccc(c2)[C]3(NC(=N)N(C)C3=O)C4CC4" +0KR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C/1\N[C@@](C(=O)N1C)(c2cccc(c2)c3cc(cnc3)C#CC)C4CC4" +0KR SMILES "OpenEye OEToolkits" 1.7.6 "CC#Cc1cc(cnc1)c2cccc(c2)C3(C(=O)N(C(=N)N3)C)C4CC4" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0KR acedrg 243 "dictionary generator" -0KR acedrg_database 11 "data source" -0KR rdkit 2017.03.2 "Chemoinformatics tool" -0KR refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0KR acedrg 326 "dictionary generator" +0KR acedrg_database 12 "data source" +0KR rdkit 2023.03.3 "Chemoinformatics tool" +0KR servalcat 0.4.120 'optimization tool' diff --git a/0/0L3.cif b/0/0L3.cif index 26c0ece87..8ef5475c8 100644 --- a/0/0L3.cif +++ b/0/0L3.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,203 +7,296 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0L3 0L3 7-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-5-{5-[(10-hydroxydecanoyl)amino]pent-1-yn-1-yl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine NON-POLYMER 86 48 . -# +0L3 0L3 "7-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-5-{5-[(10-hydroxydecanoyl)amino]pent-1-yn-1-yl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine" NON-POLYMER 86 48 . + data_comp_0L3 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0L3 O1G O O 0 16.714 -10.894 -10.694 -0L3 PG P P 0 17.941 -11.728 -10.968 -0L3 O3G O OP -1 18.138 -12.007 -12.438 -0L3 O2G O OP -1 19.180 -11.174 -10.309 -0L3 O3B O O2 0 17.670 -13.158 -10.271 -0L3 PB P P 0 17.914 -14.670 -10.741 -0L3 O1B O OP -1 17.584 -15.580 -9.604 -0L3 O2B O O 0 17.253 -14.874 -12.064 -0L3 O3A O O2 0 19.501 -14.672 -10.954 -0L3 PA P P 0 20.516 -15.761 -11.553 -0L3 O2A O O 0 20.491 -15.663 -13.043 -0L3 O1A O OP -1 21.830 -15.623 -10.859 -0L3 "O5'" O O2 0 19.809 -17.125 -11.089 -0L3 "C5'" C CH2 0 19.968 -18.330 -11.885 -0L3 "C4'" C CH1 0 19.202 -19.465 -11.248 -0L3 "C3'" C CH1 0 17.694 -19.264 -11.154 -0L3 "O3'" O OH1 0 17.055 -19.694 -12.352 -0L3 "C2'" C CH2 0 17.333 -20.161 -9.975 -0L3 "O4'" O O2 0 19.651 -19.649 -9.889 -0L3 "C1'" C CH1 0 18.543 -20.024 -9.058 -0L3 N9 N NR5 0 18.385 -19.053 -7.985 -0L3 C4 C CR56 0 17.509 -19.183 -6.937 -0L3 N3 N NRD6 0 16.652 -20.207 -6.730 -0L3 C2 C CR16 0 15.922 -20.048 -5.626 -0L3 N1 N NRD6 0 15.937 -19.040 -4.740 -0L3 C6 C CR6 0 16.797 -18.023 -4.960 -0L3 N6 N NH2 0 16.815 -17.015 -4.079 -0L3 C5 C CR56 0 17.636 -18.064 -6.103 -0L3 C8 C CR15 0 19.088 -17.859 -7.834 -0L3 C7 C CR5 0 18.648 -17.232 -6.691 -0L3 C31 C CSP 0 19.119 -15.987 -6.194 -0L3 C32 C CSP 0 19.616 -14.973 -5.806 -0L3 C33 C CH2 0 20.111 -13.640 -5.433 -0L3 C34 C CH2 0 21.123 -13.097 -6.441 -0L3 C35 C CH2 0 20.474 -12.515 -7.681 -0L3 N36 N NH1 0 21.367 -12.517 -8.834 -0L3 C37 C C 0 22.221 -11.537 -9.171 -0L3 O38 O O 0 22.354 -10.523 -8.488 -0L3 C39 C CH2 0 23.027 -11.743 -10.437 -0L3 C40 C CH2 0 22.178 -11.787 -11.673 -0L3 C41 C CH2 0 22.976 -11.809 -12.971 -0L3 C42 C CH2 0 22.433 -12.744 -14.027 -0L3 C43 C CH2 0 21.017 -12.442 -14.459 -0L3 C44 C CH2 0 20.607 -13.110 -15.750 -0L3 C45 C CH2 0 19.114 -13.252 -15.933 -0L3 C46 C CH2 0 18.405 -11.934 -16.125 -0L3 C47 C CH2 0 16.961 -12.079 -16.535 -0L3 O48 O OH1 0 16.404 -10.836 -16.925 -0L3 H5 H H 0 20.926 -18.569 -11.944 -0L3 H6 H H 0 19.627 -18.176 -12.800 -0L3 H7 H H 0 19.386 -20.288 -11.760 -0L3 H8 H H 0 17.472 -18.322 -10.959 -0L3 H9 H H 0 16.217 -19.589 -12.272 -0L3 H10 H H 0 17.212 -21.087 -10.263 -0L3 H11 H H 0 16.516 -19.854 -9.537 -0L3 H12 H H 0 18.737 -20.903 -8.659 -0L3 H13 H H 0 15.309 -20.743 -5.441 -0L3 H14 H H 0 16.809 -17.188 -3.220 -0L3 H15 H H 0 16.833 -16.186 -4.367 -0L3 H16 H H 0 19.750 -17.542 -8.422 -0L3 H17 H H 0 20.536 -13.688 -4.547 -0L3 H18 H H 0 19.352 -13.017 -5.374 -0L3 H19 H H 0 21.727 -13.823 -6.706 -0L3 H20 H H 0 21.660 -12.402 -6.005 -0L3 H21 H H 0 20.187 -11.596 -7.495 -0L3 H22 H H 0 19.673 -13.038 -7.903 -0L3 H23 H H 0 21.351 -13.222 -9.348 -0L3 H24 H H 0 23.527 -12.584 -10.364 -0L3 H25 H H 0 23.677 -11.013 -10.523 -0L3 H26 H H 0 21.589 -11.003 -11.681 -0L3 H27 H H 0 21.610 -12.585 -11.636 -0L3 H28 H H 0 23.901 -12.070 -12.770 -0L3 H29 H H 0 22.999 -10.900 -13.339 -0L3 H30 H H 0 22.466 -13.662 -13.682 -0L3 H31 H H 0 23.017 -12.701 -14.815 -0L3 H32 H H 0 20.920 -11.472 -14.563 -0L3 H33 H H 0 20.405 -12.728 -13.748 -0L3 H34 H H 0 21.013 -14.003 -15.786 -0L3 H35 H H 0 20.966 -12.591 -16.501 -0L3 H36 H H 0 18.740 -13.704 -15.146 -0L3 H37 H H 0 18.944 -13.822 -16.713 -0L3 H38 H H 0 18.876 -11.416 -16.810 -0L3 H39 H H 0 18.443 -11.426 -15.287 -0L3 H40 H H 0 16.446 -12.444 -15.784 -0L3 H41 H H 0 16.899 -12.711 -17.284 -0L3 H42 H H 0 15.560 -10.906 -16.921 +0L3 O1G O1G O O 0 16.269 -10.864 -11.353 +0L3 PG PG P P 0 17.585 -11.613 -11.434 +0L3 O3G O3G O OP -1 17.875 -12.134 -12.828 +0L3 O2G O2G O OP -1 18.743 -10.819 -10.860 +0L3 O3B O3B O O2 0 17.421 -12.912 -10.480 +0L3 PB PB P P 0 17.571 -14.487 -10.727 +0L3 O1B O1B O OP -1 17.233 -15.190 -9.472 +0L3 O2B O2B O O 0 16.869 -14.844 -11.978 +0L3 O3A O3A O O2 0 19.149 -14.619 -10.970 +0L3 PA PA P P 0 20.026 -15.648 -11.823 +0L3 O2A O2A O O 0 19.671 -15.462 -13.253 +0L3 O1A O1A O OP -1 21.450 -15.525 -11.420 +0L3 "O5'" O5* O O2 0 19.432 -17.022 -11.258 +0L3 "C5'" C5* C CH2 0 19.704 -18.227 -12.024 +0L3 "C4'" C4* C CH1 0 19.081 -19.431 -11.356 +0L3 "C3'" C3* C CH1 0 17.557 -19.413 -11.182 +0L3 "O3'" O3* O OH1 0 16.933 -19.939 -12.352 +0L3 "C2'" C2* C CH2 0 17.352 -20.318 -9.969 +0L3 "O4'" O4* O O2 0 19.606 -19.553 -10.016 +0L3 "C1'" C1* C CH1 0 18.621 -20.125 -9.145 +0L3 N9 N9 N NH0 0 18.460 -19.271 -7.979 +0L3 C4 C4 C CR56 0 17.958 -19.681 -6.769 +0L3 N3 N3 N N20 0 17.536 -20.925 -6.466 +0L3 C2 C2 C CR16 0 17.101 -21.022 -5.215 +0L3 N1 N1 N N20 0 17.036 -20.079 -4.269 +0L3 C6 C6 C CR6 0 17.461 -18.840 -4.586 +0L3 N6 N6 N NH2 0 17.394 -17.894 -3.638 +0L3 C5 C5 C CR56 0 17.952 -18.597 -5.895 +0L3 C8 C8 C CR15 0 18.779 -17.918 -7.887 +0L3 C7 C7 C CR5 0 18.480 -17.477 -6.623 +0L3 C31 C31 C CSP 0 18.686 -16.136 -6.181 +0L3 C32 C32 C CSP 0 18.886 -15.008 -5.838 +0L3 C33 C33 C CH2 0 19.158 -13.621 -5.452 +0L3 C34 C34 C CH2 0 20.340 -13.021 -6.215 +0L3 C35 C35 C CH2 0 20.032 -12.605 -7.652 +0L3 N36 N36 N NH1 0 21.227 -12.539 -8.490 +0L3 C37 C37 C C 0 21.751 -11.478 -9.131 +0L3 O38 O38 O O 0 21.227 -10.355 -9.088 +0L3 C39 C39 C CH2 0 23.022 -11.699 -9.923 +0L3 C40 C40 C CH2 0 22.784 -12.324 -11.307 +0L3 C41 C41 C CH2 0 23.003 -11.373 -12.499 +0L3 C42 C42 C CH2 0 22.765 -11.959 -13.892 +0L3 C43 C43 C CH2 0 21.343 -11.875 -14.448 +0L3 C44 C44 C CH2 0 21.073 -12.646 -15.742 +0L3 C45 C45 C CH2 0 19.608 -12.863 -16.130 +0L3 C46 C46 C CH2 0 18.953 -11.781 -16.992 +0L3 C47 C47 C CH2 0 17.438 -11.780 -17.044 +0L3 O48 O48 O OH1 0 16.940 -10.563 -17.576 +0L3 H5 H5 H H 0 20.683 -18.361 -12.095 +0L3 H6 H6 H H 0 19.337 -18.131 -12.940 +0L3 H7 H7 H H 0 19.337 -20.235 -11.877 +0L3 H8 H8 H H 0 17.227 -18.497 -10.995 +0L3 H9 H9 H H 0 16.101 -19.824 -12.308 +0L3 H10 H10 H H 0 17.249 -21.245 -10.239 +0L3 H11 H11 H H 0 16.566 -20.050 -9.467 +0L3 H12 H12 H H 0 18.938 -21.008 -8.849 +0L3 H13 H13 H H 0 16.795 -21.879 -4.956 +0L3 H14 H14 H H 0 17.081 -18.092 -2.838 +0L3 H15 H15 H H 0 17.659 -17.074 -3.801 +0L3 H16 H16 H H 0 19.142 -17.389 -8.576 +0L3 H17 H17 H H 0 18.356 -13.078 -5.603 +0L3 H18 H18 H H 0 19.352 -13.588 -4.493 +0L3 H19 H19 H H 0 20.661 -12.236 -5.722 +0L3 H20 H20 H H 0 21.069 -13.677 -6.226 +0L3 H21 H21 H H 0 19.404 -13.240 -8.056 +0L3 H22 H22 H H 0 19.598 -11.729 -7.637 +0L3 H23 H23 H H 0 21.639 -13.309 -8.588 +0L3 H24 H24 H H 0 23.483 -10.838 -10.025 +0L3 H25 H25 H H 0 23.613 -12.290 -9.409 +0L3 H26 H26 H H 0 23.387 -13.092 -11.409 +0L3 H27 H27 H H 0 21.865 -12.669 -11.349 +0L3 H28 H28 H H 0 22.419 -10.591 -12.383 +0L3 H29 H29 H H 0 23.928 -11.045 -12.462 +0L3 H30 H30 H H 0 23.363 -11.499 -14.521 +0L3 H31 H31 H H 0 23.039 -12.904 -13.884 +0L3 H32 H32 H H 0 20.723 -12.200 -13.757 +0L3 H33 H33 H H 0 21.130 -10.929 -14.604 +0L3 H34 H34 H H 0 21.527 -12.177 -16.477 +0L3 H35 H35 H H 0 21.497 -13.529 -15.668 +0L3 H36 H36 H H 0 19.547 -13.716 -16.613 +0L3 H37 H37 H H 0 19.081 -12.969 -15.306 +0L3 H38 H38 H H 0 19.239 -10.899 -16.668 +0L3 H39 H39 H H 0 19.281 -11.877 -17.913 +0L3 H40 H40 H H 0 17.132 -12.526 -17.600 +0L3 H41 H41 H H 0 17.079 -11.907 -16.140 +0L3 H42 H42 H H 0 16.095 -10.594 -17.587 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0L3 O1G O(PO3) +0L3 PG P(OP)(O)3 +0L3 O3G O(PO3) +0L3 O2G O(PO3) +0L3 O3B O(PO3)2 +0L3 PB P(OP)2(O)2 +0L3 O1B O(PO3) +0L3 O2B O(PO3) +0L3 O3A O(PO3)2 +0L3 PA P(OC)(OP)(O)2 +0L3 O2A O(PO3) +0L3 O1A O(PO3) +0L3 "O5'" O(CC[5]HH)(PO3) +0L3 "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +0L3 "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>} +0L3 "C3'" C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +0L3 "O3'" O(C[5]C[5]2H)(H) +0L3 "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(H)2{1|C<4>,1|H<1>,2|C<3>} +0L3 "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){1|O<2>,2|C<3>,3|H<1>} +0L3 "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(O[5]C[5])(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>,3|H<1>} +0L3 N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H){1|C<2>,2|C<3>,2|C<4>,2|H<1>} +0L3 C4 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<2>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +0L3 N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,3|C<3>} +0L3 C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +0L3 N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){2|C<3>} +0L3 C6 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NHH){1|C<2>,1|C<3>,1|H<1>,1|N<2>,1|N<3>} +0L3 N6 N(C[6a]C[5a,6a]N[6a])(H)2 +0L3 C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]N){1|C<3>,1|C<4>,1|H<1>} +0L3 C8 C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +0L3 C7 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC){1|C<4>,1|N<3>,2|N<2>} +0L3 C31 C(C[5a]C[5a,6a]C[5a])(CC) +0L3 C32 C(CC[5a])(CCHH) +0L3 C33 C(CCHH)(CC)(H)2 +0L3 C34 C(CCHH)(CHHN)(H)2 +0L3 C35 C(CCHH)(NCH)(H)2 +0L3 N36 N(CCHH)(CCO)(H) +0L3 C37 C(CCHH)(NCH)(O) +0L3 O38 O(CCN) +0L3 C39 C(CCHH)(CNO)(H)2 +0L3 C40 C(CCHH)2(H)2 +0L3 C41 C(CCHH)2(H)2 +0L3 C42 C(CCHH)2(H)2 +0L3 C43 C(CCHH)2(H)2 +0L3 C44 C(CCHH)2(H)2 +0L3 C45 C(CCHH)2(H)2 +0L3 C46 C(CCHH)(CHHO)(H)2 +0L3 C47 C(CCHH)(OH)(H)2 +0L3 O48 O(CCHH)(H) +0L3 H5 H(CC[5]HO) +0L3 H6 H(CC[5]HO) +0L3 H7 H(C[5]C[5]O[5]C) +0L3 H8 H(C[5]C[5]2O) +0L3 H9 H(OC[5]) +0L3 H10 H(C[5]C[5]2H) +0L3 H11 H(C[5]C[5]2H) +0L3 H12 H(C[5]N[5a]C[5]O[5]) +0L3 H13 H(C[6a]N[6a]2) +0L3 H14 H(NC[6a]H) +0L3 H15 H(NC[6a]H) +0L3 H16 H(C[5a]C[5a]N[5a]) +0L3 H17 H(CCCH) +0L3 H18 H(CCCH) +0L3 H19 H(CCCH) +0L3 H20 H(CCCH) +0L3 H21 H(CCHN) +0L3 H22 H(CCHN) +0L3 H23 H(NCC) +0L3 H24 H(CCCH) +0L3 H25 H(CCCH) +0L3 H26 H(CCCH) +0L3 H27 H(CCCH) +0L3 H28 H(CCCH) +0L3 H29 H(CCCH) +0L3 H30 H(CCCH) +0L3 H31 H(CCCH) +0L3 H32 H(CCCH) +0L3 H33 H(CCCH) +0L3 H34 H(CCCH) +0L3 H35 H(CCCH) +0L3 H36 H(CCCH) +0L3 H37 H(CCCH) +0L3 H38 H(CCCH) +0L3 H39 H(CCCH) +0L3 H40 H(CCHO) +0L3 H41 H(CCHO) +0L3 H42 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0L3 C47 O48 SINGLE n 1.417 0.0200 1.417 0.0200 -0L3 C46 C47 SINGLE n 1.508 0.0200 1.508 0.0200 -0L3 C45 C46 SINGLE n 1.509 0.0200 1.509 0.0200 -0L3 C44 C45 SINGLE n 1.509 0.0200 1.509 0.0200 -0L3 C43 C44 SINGLE n 1.509 0.0200 1.509 0.0200 -0L3 O1G PG DOUBLE n 1.509 0.0200 1.509 0.0200 -0L3 C42 C43 SINGLE n 1.509 0.0200 1.509 0.0200 -0L3 PG O3G SINGLE n 1.509 0.0200 1.509 0.0200 -0L3 C41 C42 SINGLE n 1.509 0.0200 1.509 0.0200 -0L3 PG O2G SINGLE n 1.509 0.0200 1.509 0.0200 -0L3 PG O3B SINGLE n 1.614 0.0178 1.614 0.0178 -0L3 PB O2B DOUBLE n 1.493 0.0157 1.493 0.0157 -0L3 PA O2A DOUBLE n 1.493 0.0122 1.493 0.0122 -0L3 O3B PB SINGLE n 1.601 0.0114 1.601 0.0114 -0L3 C40 C41 SINGLE n 1.519 0.0164 1.519 0.0164 -0L3 PB O1B SINGLE n 1.493 0.0157 1.493 0.0157 -0L3 PB O3A SINGLE n 1.601 0.0114 1.601 0.0114 -0L3 C39 C40 SINGLE n 1.497 0.0200 1.497 0.0200 -0L3 O3A PA SINGLE n 1.604 0.0133 1.604 0.0133 -0L3 PA "O5'" SINGLE n 1.604 0.0133 1.604 0.0133 -0L3 PA O1A SINGLE n 1.493 0.0122 1.493 0.0122 -0L3 "O5'" "C5'" SINGLE n 1.450 0.0166 1.450 0.0166 -0L3 "C5'" "C4'" SINGLE n 1.509 0.0100 1.509 0.0100 -0L3 "C3'" "O3'" SINGLE n 1.424 0.0100 1.424 0.0100 -0L3 "C4'" "C3'" SINGLE n 1.526 0.0115 1.526 0.0115 -0L3 "C4'" "O4'" SINGLE n 1.442 0.0100 1.442 0.0100 -0L3 C37 C39 SINGLE n 1.514 0.0100 1.514 0.0100 -0L3 "C3'" "C2'" SINGLE n 1.526 0.0101 1.526 0.0101 -0L3 "O4'" "C1'" SINGLE n 1.432 0.0100 1.432 0.0100 -0L3 N36 C37 SINGLE n 1.337 0.0118 1.337 0.0118 -0L3 C37 O38 DOUBLE n 1.229 0.0102 1.229 0.0102 -0L3 C35 N36 SINGLE n 1.456 0.0109 1.456 0.0109 -0L3 "C2'" "C1'" SINGLE n 1.522 0.0127 1.522 0.0127 -0L3 "C1'" N9 SINGLE n 1.451 0.0100 1.451 0.0100 -0L3 C34 C35 SINGLE n 1.515 0.0163 1.515 0.0163 -0L3 N9 C8 SINGLE y 1.390 0.0100 1.390 0.0100 -0L3 C8 C7 DOUBLE y 1.379 0.0200 1.379 0.0200 -0L3 N9 C4 SINGLE y 1.369 0.0100 1.369 0.0100 -0L3 C33 C34 SINGLE n 1.527 0.0100 1.527 0.0100 -0L3 C7 C31 SINGLE n 1.421 0.0102 1.421 0.0102 -0L3 C5 C7 SINGLE y 1.438 0.0100 1.438 0.0100 -0L3 C31 C32 TRIPLE n 1.192 0.0100 1.192 0.0100 -0L3 C4 N3 DOUBLE y 1.346 0.0100 1.346 0.0100 -0L3 C4 C5 SINGLE y 1.397 0.0119 1.397 0.0119 -0L3 C32 C33 SINGLE n 1.468 0.0104 1.468 0.0104 -0L3 N3 C2 SINGLE y 1.329 0.0100 1.329 0.0100 -0L3 C6 C5 DOUBLE y 1.415 0.0101 1.415 0.0101 -0L3 C2 N1 DOUBLE y 1.339 0.0100 1.339 0.0100 -0L3 N1 C6 SINGLE y 1.347 0.0100 1.347 0.0100 -0L3 C6 N6 SINGLE n 1.339 0.0100 1.339 0.0100 -0L3 "C5'" H5 SINGLE n 1.089 0.0100 0.989 0.0200 -0L3 "C5'" H6 SINGLE n 1.089 0.0100 0.989 0.0200 -0L3 "C4'" H7 SINGLE n 1.089 0.0100 0.987 0.0170 -0L3 "C3'" H8 SINGLE n 1.089 0.0100 0.988 0.0189 -0L3 "O3'" H9 SINGLE n 0.970 0.0120 0.849 0.0200 -0L3 "C2'" H10 SINGLE n 1.089 0.0100 0.977 0.0113 -0L3 "C2'" H11 SINGLE n 1.089 0.0100 0.977 0.0113 -0L3 "C1'" H12 SINGLE n 1.089 0.0100 0.984 0.0140 -0L3 C2 H13 SINGLE n 1.082 0.0130 0.945 0.0200 -0L3 N6 H14 SINGLE n 1.016 0.0100 0.877 0.0200 -0L3 N6 H15 SINGLE n 1.016 0.0100 0.877 0.0200 -0L3 C8 H16 SINGLE n 1.082 0.0130 0.941 0.0142 -0L3 C33 H17 SINGLE n 1.089 0.0100 0.983 0.0183 -0L3 C33 H18 SINGLE n 1.089 0.0100 0.983 0.0183 -0L3 C34 H19 SINGLE n 1.089 0.0100 0.980 0.0150 -0L3 C34 H20 SINGLE n 1.089 0.0100 0.980 0.0150 -0L3 C35 H21 SINGLE n 1.089 0.0100 0.981 0.0152 -0L3 C35 H22 SINGLE n 1.089 0.0100 0.981 0.0152 -0L3 N36 H23 SINGLE n 1.016 0.0100 0.872 0.0200 -0L3 C39 H24 SINGLE n 1.089 0.0100 0.981 0.0185 -0L3 C39 H25 SINGLE n 1.089 0.0100 0.981 0.0185 -0L3 C40 H26 SINGLE n 1.089 0.0100 0.980 0.0160 -0L3 C40 H27 SINGLE n 1.089 0.0100 0.980 0.0160 -0L3 C41 H28 SINGLE n 1.089 0.0100 0.981 0.0163 -0L3 C41 H29 SINGLE n 1.089 0.0100 0.981 0.0163 -0L3 C42 H30 SINGLE n 1.089 0.0100 0.981 0.0163 -0L3 C42 H31 SINGLE n 1.089 0.0100 0.981 0.0163 -0L3 C43 H32 SINGLE n 1.089 0.0100 0.981 0.0163 -0L3 C43 H33 SINGLE n 1.089 0.0100 0.981 0.0163 -0L3 C44 H34 SINGLE n 1.089 0.0100 0.981 0.0163 -0L3 C44 H35 SINGLE n 1.089 0.0100 0.981 0.0163 -0L3 C45 H36 SINGLE n 1.089 0.0100 0.981 0.0163 -0L3 C45 H37 SINGLE n 1.089 0.0100 0.981 0.0163 -0L3 C46 H38 SINGLE n 1.089 0.0100 0.980 0.0166 -0L3 C46 H39 SINGLE n 1.089 0.0100 0.980 0.0166 -0L3 C47 H40 SINGLE n 1.089 0.0100 0.981 0.0174 -0L3 C47 H41 SINGLE n 1.089 0.0100 0.981 0.0174 -0L3 O48 H42 SINGLE n 0.970 0.0120 0.846 0.0200 +0L3 C47 O48 SINGLE n 1.418 0.0127 1.418 0.0127 +0L3 C46 C47 SINGLE n 1.507 0.0200 1.507 0.0200 +0L3 C45 C46 SINGLE n 1.523 0.0122 1.523 0.0122 +0L3 C44 C45 SINGLE n 1.523 0.0122 1.523 0.0122 +0L3 C43 C44 SINGLE n 1.523 0.0122 1.523 0.0122 +0L3 O1G PG DOUBLE n 1.516 0.0200 1.516 0.0200 +0L3 C42 C43 SINGLE n 1.523 0.0122 1.523 0.0122 +0L3 PG O3G SINGLE n 1.516 0.0200 1.516 0.0200 +0L3 C41 C42 SINGLE n 1.523 0.0122 1.523 0.0122 +0L3 PG O2G SINGLE n 1.516 0.0200 1.516 0.0200 +0L3 PG O3B SINGLE n 1.620 0.0143 1.620 0.0143 +0L3 PB O2B DOUBLE n 1.478 0.0100 1.478 0.0100 +0L3 PA O2A DOUBLE n 1.485 0.0100 1.485 0.0100 +0L3 O3B PB SINGLE n 1.601 0.0108 1.601 0.0108 +0L3 C40 C41 SINGLE n 1.521 0.0200 1.521 0.0200 +0L3 PB O1B SINGLE n 1.478 0.0100 1.478 0.0100 +0L3 PB O3A SINGLE n 1.602 0.0126 1.602 0.0126 +0L3 C39 C40 SINGLE n 1.517 0.0200 1.517 0.0200 +0L3 O3A PA SINGLE n 1.600 0.0185 1.600 0.0185 +0L3 PA "O5'" SINGLE n 1.598 0.0100 1.598 0.0100 +0L3 PA O1A SINGLE n 1.485 0.0100 1.485 0.0100 +0L3 "O5'" "C5'" SINGLE n 1.445 0.0200 1.445 0.0200 +0L3 "C5'" "C4'" SINGLE n 1.507 0.0100 1.507 0.0100 +0L3 "C3'" "O3'" SINGLE n 1.425 0.0128 1.425 0.0128 +0L3 "C4'" "C3'" SINGLE n 1.530 0.0119 1.530 0.0119 +0L3 "C4'" "O4'" SINGLE n 1.444 0.0100 1.444 0.0100 +0L3 C37 C39 SINGLE n 1.510 0.0100 1.510 0.0100 +0L3 "C3'" "C2'" SINGLE n 1.526 0.0100 1.526 0.0100 +0L3 "O4'" "C1'" SINGLE n 1.431 0.0110 1.431 0.0110 +0L3 N36 C37 SINGLE n 1.338 0.0100 1.338 0.0100 +0L3 C37 O38 DOUBLE n 1.234 0.0183 1.234 0.0183 +0L3 C35 N36 SINGLE n 1.456 0.0106 1.456 0.0106 +0L3 "C2'" "C1'" SINGLE n 1.521 0.0120 1.521 0.0120 +0L3 "C1'" N9 SINGLE n 1.451 0.0100 1.451 0.0100 +0L3 C34 C35 SINGLE n 1.514 0.0177 1.514 0.0177 +0L3 N9 C8 SINGLE y 1.392 0.0100 1.392 0.0100 +0L3 C8 C7 DOUBLE y 1.376 0.0154 1.376 0.0154 +0L3 N9 C4 SINGLE y 1.370 0.0100 1.370 0.0100 +0L3 C33 C34 SINGLE n 1.526 0.0100 1.526 0.0100 +0L3 C7 C31 SINGLE n 1.427 0.0100 1.427 0.0100 +0L3 C5 C7 SINGLE y 1.436 0.0100 1.436 0.0100 +0L3 C31 C32 TRIPLE n 1.196 0.0100 1.196 0.0100 +0L3 C4 N3 DOUBLE y 1.347 0.0100 1.347 0.0100 +0L3 C4 C5 SINGLE y 1.390 0.0100 1.390 0.0100 +0L3 C32 C33 SINGLE n 1.464 0.0100 1.464 0.0100 +0L3 N3 C2 SINGLE y 1.329 0.0100 1.329 0.0100 +0L3 C6 C5 DOUBLE y 1.416 0.0115 1.416 0.0115 +0L3 C2 N1 DOUBLE y 1.339 0.0100 1.339 0.0100 +0L3 N1 C6 SINGLE y 1.348 0.0100 1.348 0.0100 +0L3 C6 N6 SINGLE n 1.339 0.0104 1.339 0.0104 +0L3 "C5'" H5 SINGLE n 1.092 0.0100 0.991 0.0200 +0L3 "C5'" H6 SINGLE n 1.092 0.0100 0.991 0.0200 +0L3 "C4'" H7 SINGLE n 1.092 0.0100 0.990 0.0200 +0L3 "C3'" H8 SINGLE n 1.092 0.0100 0.991 0.0181 +0L3 "O3'" H9 SINGLE n 0.972 0.0180 0.839 0.0200 +0L3 "C2'" H10 SINGLE n 1.092 0.0100 0.970 0.0100 +0L3 "C2'" H11 SINGLE n 1.092 0.0100 0.970 0.0100 +0L3 "C1'" H12 SINGLE n 1.092 0.0100 0.984 0.0128 +0L3 C2 H13 SINGLE n 1.085 0.0150 0.946 0.0200 +0L3 N6 H14 SINGLE n 1.013 0.0120 0.880 0.0200 +0L3 N6 H15 SINGLE n 1.013 0.0120 0.880 0.0200 +0L3 C8 H16 SINGLE n 1.085 0.0150 0.942 0.0157 +0L3 C33 H17 SINGLE n 1.092 0.0100 0.979 0.0200 +0L3 C33 H18 SINGLE n 1.092 0.0100 0.979 0.0200 +0L3 C34 H19 SINGLE n 1.092 0.0100 0.981 0.0154 +0L3 C34 H20 SINGLE n 1.092 0.0100 0.981 0.0154 +0L3 C35 H21 SINGLE n 1.092 0.0100 0.979 0.0175 +0L3 C35 H22 SINGLE n 1.092 0.0100 0.979 0.0175 +0L3 N36 H23 SINGLE n 1.013 0.0120 0.874 0.0200 +0L3 C39 H24 SINGLE n 1.092 0.0100 0.981 0.0172 +0L3 C39 H25 SINGLE n 1.092 0.0100 0.981 0.0172 +0L3 C40 H26 SINGLE n 1.092 0.0100 0.982 0.0161 +0L3 C40 H27 SINGLE n 1.092 0.0100 0.982 0.0161 +0L3 C41 H28 SINGLE n 1.092 0.0100 0.982 0.0163 +0L3 C41 H29 SINGLE n 1.092 0.0100 0.982 0.0163 +0L3 C42 H30 SINGLE n 1.092 0.0100 0.982 0.0163 +0L3 C42 H31 SINGLE n 1.092 0.0100 0.982 0.0163 +0L3 C43 H32 SINGLE n 1.092 0.0100 0.982 0.0163 +0L3 C43 H33 SINGLE n 1.092 0.0100 0.982 0.0163 +0L3 C44 H34 SINGLE n 1.092 0.0100 0.982 0.0163 +0L3 C44 H35 SINGLE n 1.092 0.0100 0.982 0.0163 +0L3 C45 H36 SINGLE n 1.092 0.0100 0.982 0.0163 +0L3 C45 H37 SINGLE n 1.092 0.0100 0.982 0.0163 +0L3 C46 H38 SINGLE n 1.092 0.0100 0.982 0.0163 +0L3 C46 H39 SINGLE n 1.092 0.0100 0.982 0.0163 +0L3 C47 H40 SINGLE n 1.092 0.0100 0.980 0.0132 +0L3 C47 H41 SINGLE n 1.092 0.0100 0.980 0.0132 +0L3 O48 H42 SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -212,166 +304,167 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0L3 O1G PG O3G 112.716 1.50 -0L3 O1G PG O2G 112.716 1.50 -0L3 O1G PG O3B 105.965 2.38 -0L3 O3G PG O2G 112.716 1.50 -0L3 O3G PG O3B 105.965 2.38 -0L3 O2G PG O3B 105.965 2.38 -0L3 PG O3B PB 132.584 3.00 -0L3 O2B PB O3B 108.678 2.29 -0L3 O2B PB O1B 119.630 1.50 -0L3 O2B PB O3A 108.678 2.29 -0L3 O3B PB O1B 108.678 2.29 -0L3 O3B PB O3A 100.890 2.10 -0L3 O1B PB O3A 108.678 2.29 -0L3 PB O3A PA 132.542 3.00 -0L3 O2A PA O3A 108.816 2.14 -0L3 O2A PA "O5'" 109.410 1.50 -0L3 O2A PA O1A 118.411 2.35 -0L3 O3A PA "O5'" 101.065 1.97 -0L3 O3A PA O1A 108.816 2.14 -0L3 "O5'" PA O1A 109.410 1.50 -0L3 PA "O5'" "C5'" 118.553 2.41 -0L3 "O5'" "C5'" "C4'" 109.342 1.50 -0L3 "O5'" "C5'" H5 109.845 1.50 -0L3 "O5'" "C5'" H6 109.845 1.50 -0L3 "C4'" "C5'" H5 109.624 1.50 -0L3 "C4'" "C5'" H6 109.624 1.50 -0L3 H5 "C5'" H6 108.472 1.50 -0L3 "C5'" "C4'" "C3'" 114.866 1.63 -0L3 "C5'" "C4'" "O4'" 109.123 1.50 -0L3 "C5'" "C4'" H7 108.268 1.50 -0L3 "C3'" "C4'" "O4'" 105.506 1.50 -0L3 "C3'" "C4'" H7 109.069 1.50 -0L3 "O4'" "C4'" H7 108.947 1.50 -0L3 "O3'" "C3'" "C4'" 110.527 2.37 -0L3 "O3'" "C3'" "C2'" 111.424 1.96 -0L3 "O3'" "C3'" H8 110.713 1.50 -0L3 "C4'" "C3'" "C2'" 102.433 1.50 -0L3 "C4'" "C3'" H8 110.775 1.50 -0L3 "C2'" "C3'" H8 110.846 1.50 -0L3 "C3'" "O3'" H9 109.026 2.38 -0L3 "C3'" "C2'" "C1'" 102.663 1.50 -0L3 "C3'" "C2'" H10 111.194 1.50 -0L3 "C3'" "C2'" H11 111.194 1.50 -0L3 "C1'" "C2'" H10 111.213 1.50 -0L3 "C1'" "C2'" H11 111.213 1.50 -0L3 H10 "C2'" H11 109.148 1.50 -0L3 "C4'" "O4'" "C1'" 108.795 1.50 -0L3 "O4'" "C1'" "C2'" 106.035 1.50 -0L3 "O4'" "C1'" N9 108.586 1.50 -0L3 "O4'" "C1'" H12 109.059 1.50 -0L3 "C2'" "C1'" N9 114.735 1.50 -0L3 "C2'" "C1'" H12 109.272 1.50 -0L3 N9 "C1'" H12 109.195 1.50 -0L3 "C1'" N9 C8 126.041 1.50 -0L3 "C1'" N9 C4 125.499 1.50 -0L3 C8 N9 C4 108.460 1.50 -0L3 N9 C4 N3 126.639 1.50 -0L3 N9 C4 C5 108.421 1.50 -0L3 N3 C4 C5 124.940 1.50 -0L3 C4 N3 C2 111.930 1.50 -0L3 N3 C2 N1 129.276 1.50 -0L3 N3 C2 H13 115.383 1.50 -0L3 N1 C2 H13 115.341 1.50 -0L3 C2 N1 C6 118.047 1.50 -0L3 C5 C6 N1 119.181 1.50 -0L3 C5 C6 N6 122.913 1.50 -0L3 N1 C6 N6 117.906 1.50 -0L3 C6 N6 H14 119.737 1.50 -0L3 C6 N6 H15 119.737 1.50 -0L3 H14 N6 H15 120.527 1.88 -0L3 C7 C5 C4 106.875 1.50 -0L3 C7 C5 C6 136.499 2.28 -0L3 C4 C5 C6 116.626 1.50 -0L3 N9 C8 C7 108.108 2.30 -0L3 N9 C8 H16 125.059 1.50 -0L3 C7 C8 H16 126.834 1.50 -0L3 C8 C7 C31 125.650 1.89 -0L3 C8 C7 C5 108.136 1.50 -0L3 C31 C7 C5 126.214 3.00 -0L3 C7 C31 C32 177.524 1.50 -0L3 C31 C32 C33 176.661 1.84 -0L3 C34 C33 C32 111.839 1.50 -0L3 C34 C33 H17 108.846 1.50 -0L3 C34 C33 H18 108.846 1.50 -0L3 C32 C33 H17 108.676 3.00 -0L3 C32 C33 H18 108.676 3.00 -0L3 H17 C33 H18 107.879 1.85 -0L3 C35 C34 C33 112.881 1.50 -0L3 C35 C34 H19 108.956 1.50 -0L3 C35 C34 H20 108.956 1.50 -0L3 C33 C34 H19 108.773 1.50 -0L3 C33 C34 H20 108.773 1.50 -0L3 H19 C34 H20 107.927 1.57 -0L3 N36 C35 C34 112.624 1.50 -0L3 N36 C35 H21 108.979 1.50 -0L3 N36 C35 H22 108.979 1.50 -0L3 C34 C35 H21 109.197 1.51 -0L3 C34 C35 H22 109.197 1.51 -0L3 H21 C35 H22 107.877 1.50 -0L3 C37 N36 C35 124.480 2.27 -0L3 C37 N36 H23 117.279 2.10 -0L3 C35 N36 H23 118.241 1.90 -0L3 C39 C37 N36 116.579 1.50 -0L3 C39 C37 O38 121.774 1.50 -0L3 N36 C37 O38 121.647 1.50 -0L3 C40 C39 C37 112.836 1.50 -0L3 C40 C39 H24 108.897 1.50 -0L3 C40 C39 H25 108.897 1.50 -0L3 C37 C39 H24 108.930 1.50 -0L3 C37 C39 H25 108.930 1.50 -0L3 H24 C39 H25 107.846 1.50 -0L3 C41 C40 C39 113.472 1.51 -0L3 C41 C40 H26 108.698 1.50 -0L3 C41 C40 H27 108.698 1.50 -0L3 C39 C40 H26 108.795 1.50 -0L3 C39 C40 H27 108.795 1.50 -0L3 H26 C40 H27 107.646 1.50 -0L3 C42 C41 C40 114.243 1.69 -0L3 C42 C41 H28 108.698 1.50 -0L3 C42 C41 H29 108.698 1.50 -0L3 C40 C41 H28 108.698 1.50 -0L3 C40 C41 H29 108.698 1.50 -0L3 H28 C41 H29 107.646 1.50 -0L3 C43 C42 C41 114.243 1.69 -0L3 C43 C42 H30 108.698 1.50 -0L3 C43 C42 H31 108.698 1.50 -0L3 C41 C42 H30 108.698 1.50 -0L3 C41 C42 H31 108.698 1.50 -0L3 H30 C42 H31 107.646 1.50 -0L3 C44 C43 C42 114.243 1.69 -0L3 C44 C43 H32 108.698 1.50 -0L3 C44 C43 H33 108.698 1.50 -0L3 C42 C43 H32 108.698 1.50 -0L3 C42 C43 H33 108.698 1.50 -0L3 H32 C43 H33 107.646 1.50 -0L3 C45 C44 C43 114.243 1.69 -0L3 C45 C44 H34 108.698 1.50 -0L3 C45 C44 H35 108.698 1.50 -0L3 C43 C44 H34 108.698 1.50 -0L3 C43 C44 H35 108.698 1.50 -0L3 H34 C44 H35 107.646 1.50 -0L3 C46 C45 C44 113.259 1.53 -0L3 C46 C45 H36 108.902 1.50 -0L3 C46 C45 H37 108.902 1.50 -0L3 C44 C45 H36 108.698 1.50 -0L3 C44 C45 H37 108.698 1.50 -0L3 H36 C45 H37 107.646 1.50 -0L3 C47 C46 C45 113.583 1.50 -0L3 C47 C46 H38 108.717 1.50 -0L3 C47 C46 H39 108.717 1.50 -0L3 C45 C46 H38 108.944 1.50 -0L3 C45 C46 H39 108.944 1.50 -0L3 H38 C46 H39 107.788 1.50 -0L3 O48 C47 C46 111.456 3.00 -0L3 O48 C47 H40 109.258 1.50 -0L3 O48 C47 H41 109.258 1.50 -0L3 C46 C47 H40 109.269 1.50 -0L3 C46 C47 H41 109.269 1.50 -0L3 H40 C47 H41 108.120 1.50 -0L3 C47 O48 H42 108.576 2.78 +0L3 O1G PG O3G 112.609 3.00 +0L3 O1G PG O2G 112.609 3.00 +0L3 O1G PG O3B 106.004 3.00 +0L3 O3G PG O2G 112.609 3.00 +0L3 O3G PG O3B 106.004 3.00 +0L3 O2G PG O3B 106.004 3.00 +0L3 PG O3B PB 132.613 3.00 +0L3 O2B PB O3B 108.634 3.00 +0L3 O2B PB O1B 119.776 1.50 +0L3 O2B PB O3A 108.634 3.00 +0L3 O3B PB O1B 108.634 3.00 +0L3 O3B PB O3A 100.990 3.00 +0L3 O1B PB O3A 108.634 3.00 +0L3 PB O3A PA 133.108 3.00 +0L3 O2A PA O3A 109.053 3.00 +0L3 O2A PA "O5'" 109.340 2.31 +0L3 O2A PA O1A 118.805 3.00 +0L3 O3A PA "O5'" 100.137 3.00 +0L3 O3A PA O1A 109.053 3.00 +0L3 "O5'" PA O1A 109.340 2.31 +0L3 PA "O5'" "C5'" 116.362 1.50 +0L3 "O5'" "C5'" "C4'" 109.454 1.61 +0L3 "O5'" "C5'" H5 109.882 1.50 +0L3 "O5'" "C5'" H6 109.882 1.50 +0L3 "C4'" "C5'" H5 109.589 1.50 +0L3 "C4'" "C5'" H6 109.589 1.50 +0L3 H5 "C5'" H6 108.471 1.50 +0L3 "C5'" "C4'" "C3'" 113.954 2.40 +0L3 "C5'" "C4'" "O4'" 109.154 1.50 +0L3 "C5'" "C4'" H7 108.351 1.59 +0L3 "C3'" "C4'" "O4'" 105.638 1.50 +0L3 "C3'" "C4'" H7 109.033 1.50 +0L3 "O4'" "C4'" H7 109.120 1.50 +0L3 "O3'" "C3'" "C4'" 110.611 3.00 +0L3 "O3'" "C3'" "C2'" 111.092 3.00 +0L3 "O3'" "C3'" H8 110.786 1.88 +0L3 "C4'" "C3'" "C2'" 102.567 1.50 +0L3 "C4'" "C3'" H8 110.734 1.65 +0L3 "C2'" "C3'" H8 110.933 1.50 +0L3 "C3'" "O3'" H9 108.690 3.00 +0L3 "C3'" "C2'" "C1'" 102.504 1.94 +0L3 "C3'" "C2'" H10 111.186 1.50 +0L3 "C3'" "C2'" H11 111.186 1.50 +0L3 "C1'" "C2'" H10 111.303 1.50 +0L3 "C1'" "C2'" H11 111.303 1.50 +0L3 H10 "C2'" H11 109.191 1.50 +0L3 "C4'" "O4'" "C1'" 109.382 3.00 +0L3 "O4'" "C1'" "C2'" 106.199 1.82 +0L3 "O4'" "C1'" N9 108.533 1.50 +0L3 "O4'" "C1'" H12 109.179 1.50 +0L3 "C2'" "C1'" N9 114.898 1.86 +0L3 "C2'" "C1'" H12 109.048 1.50 +0L3 N9 "C1'" H12 109.172 1.50 +0L3 "C1'" N9 C8 126.402 1.50 +0L3 "C1'" N9 C4 125.423 1.50 +0L3 C8 N9 C4 108.175 1.50 +0L3 N9 C4 N3 126.792 1.50 +0L3 N9 C4 C5 108.175 1.50 +0L3 N3 C4 C5 125.033 1.50 +0L3 C4 N3 C2 111.889 1.50 +0L3 N3 C2 N1 129.146 1.50 +0L3 N3 C2 H13 115.459 1.50 +0L3 N1 C2 H13 115.395 1.50 +0L3 C2 N1 C6 118.015 1.50 +0L3 C5 C6 N1 119.241 1.50 +0L3 C5 C6 N6 122.732 1.50 +0L3 N1 C6 N6 118.028 1.50 +0L3 C6 N6 H14 119.917 3.00 +0L3 C6 N6 H15 119.917 3.00 +0L3 H14 N6 H15 120.166 3.00 +0L3 C7 C5 C4 107.133 1.51 +0L3 C7 C5 C6 136.191 3.00 +0L3 C4 C5 C6 116.676 1.50 +0L3 N9 C8 C7 108.840 1.50 +0L3 N9 C8 H16 125.678 1.50 +0L3 C7 C8 H16 125.483 1.50 +0L3 C8 C7 C31 126.173 3.00 +0L3 C8 C7 C5 107.678 1.50 +0L3 C31 C7 C5 126.149 3.00 +0L3 C7 C31 C32 180.000 3.00 +0L3 C31 C32 C33 180.000 3.00 +0L3 C34 C33 C32 112.168 2.27 +0L3 C34 C33 H17 108.972 1.90 +0L3 C34 C33 H18 108.972 1.90 +0L3 C32 C33 H17 109.206 1.50 +0L3 C32 C33 H18 109.206 1.50 +0L3 H17 C33 H18 107.484 3.00 +0L3 C35 C34 C33 112.759 1.81 +0L3 C35 C34 H19 108.991 1.50 +0L3 C35 C34 H20 108.991 1.50 +0L3 C33 C34 H19 108.912 1.87 +0L3 C33 C34 H20 108.912 1.87 +0L3 H19 C34 H20 107.958 2.23 +0L3 N36 C35 C34 112.594 1.78 +0L3 N36 C35 H21 108.989 1.50 +0L3 N36 C35 H22 108.989 1.50 +0L3 C34 C35 H21 109.172 2.35 +0L3 C34 C35 H22 109.172 2.35 +0L3 H21 C35 H22 107.932 1.94 +0L3 C37 N36 C35 124.354 3.00 +0L3 C37 N36 H23 117.506 3.00 +0L3 C35 N36 H23 118.140 3.00 +0L3 C39 C37 N36 116.724 2.00 +0L3 C39 C37 O38 121.605 1.50 +0L3 N36 C37 O38 121.672 1.50 +0L3 C40 C39 C37 112.779 1.69 +0L3 C40 C39 H24 108.951 1.50 +0L3 C40 C39 H25 108.951 1.50 +0L3 C37 C39 H24 108.933 1.50 +0L3 C37 C39 H25 108.933 1.50 +0L3 H24 C39 H25 107.827 1.56 +0L3 C41 C40 C39 113.359 1.65 +0L3 C41 C40 H26 108.648 1.50 +0L3 C41 C40 H27 108.648 1.50 +0L3 C39 C40 H26 108.843 1.50 +0L3 C39 C40 H27 108.843 1.50 +0L3 H26 C40 H27 107.566 1.82 +0L3 C42 C41 C40 114.444 3.00 +0L3 C42 C41 H28 108.648 1.50 +0L3 C42 C41 H29 108.648 1.50 +0L3 C40 C41 H28 108.648 1.50 +0L3 C40 C41 H29 108.648 1.50 +0L3 H28 C41 H29 107.566 1.82 +0L3 C43 C42 C41 114.444 3.00 +0L3 C43 C42 H30 108.648 1.50 +0L3 C43 C42 H31 108.648 1.50 +0L3 C41 C42 H30 108.648 1.50 +0L3 C41 C42 H31 108.648 1.50 +0L3 H30 C42 H31 107.566 1.82 +0L3 C44 C43 C42 114.444 3.00 +0L3 C44 C43 H32 108.648 1.50 +0L3 C44 C43 H33 108.648 1.50 +0L3 C42 C43 H32 108.648 1.50 +0L3 C42 C43 H33 108.648 1.50 +0L3 H32 C43 H33 107.566 1.82 +0L3 C45 C44 C43 114.444 3.00 +0L3 C45 C44 H34 108.648 1.50 +0L3 C45 C44 H35 108.648 1.50 +0L3 C43 C44 H34 108.648 1.50 +0L3 C43 C44 H35 108.648 1.50 +0L3 H34 C44 H35 107.566 1.82 +0L3 C46 C45 C44 113.373 3.00 +0L3 C46 C45 H36 108.850 1.50 +0L3 C46 C45 H37 108.850 1.50 +0L3 C44 C45 H36 108.648 1.50 +0L3 C44 C45 H37 108.648 1.50 +0L3 H36 C45 H37 107.566 1.82 +0L3 C47 C46 C45 114.125 3.00 +0L3 C47 C46 H38 108.544 2.13 +0L3 C47 C46 H39 108.544 2.13 +0L3 C45 C46 H38 108.918 1.50 +0L3 C45 C46 H39 108.918 1.50 +0L3 H38 C46 H39 107.780 1.50 +0L3 O48 C47 C46 111.591 3.00 +0L3 O48 C47 H40 109.258 1.50 +0L3 O48 C47 H41 109.258 1.50 +0L3 C46 C47 H40 109.203 1.50 +0L3 C46 C47 H41 109.203 1.50 +0L3 H40 C47 H41 108.018 1.50 +0L3 C47 O48 H42 108.921 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -382,48 +475,46 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0L3 sp3_sp3_121 "C4'" "C5'" "O5'" PA 180.000 10.0 3 -0L3 sp3_sp3_124 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 -0L3 sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 -0L3 sp3_sp3_137 "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 -0L3 sp3_sp3_133 "C4'" "C3'" "O3'" H9 180.000 10.0 3 -0L3 sp3_sp3_11 "C1'" "C2'" "C3'" "O3'" 60.000 10.0 3 -0L3 sp3_sp3_19 "O4'" "C1'" "C2'" "C3'" 60.000 10.0 3 -0L3 sp3_sp3_28 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 -0L3 sp2_sp3_13 C8 N9 "C1'" "O4'" 150.000 10.0 6 -0L3 sp3_sp3_90 PB O3B PG O1G 60.000 10.0 3 -0L3 const_32 N3 C4 N9 "C1'" 0.000 10.0 2 -0L3 const_14 C7 C8 N9 "C1'" 180.000 10.0 2 -0L3 const_sp2_sp2_2 N9 C4 N3 C2 180.000 5.0 2 -0L3 const_25 N9 C4 C5 C7 0.000 10.0 2 -0L3 const_sp2_sp2_3 N1 C2 N3 C4 0.000 5.0 2 -0L3 const_sp2_sp2_5 N3 C2 N1 C6 0.000 5.0 2 -0L3 const_sp2_sp2_8 N6 C6 N1 C2 180.000 5.0 2 -0L3 sp2_sp2_5 C5 C6 N6 H14 180.000 5.0 2 -0L3 const_12 C7 C5 C6 N6 0.000 10.0 2 -0L3 const_22 C4 C5 C7 C31 180.000 10.0 2 -0L3 const_19 C31 C7 C8 N9 180.000 10.0 2 -0L3 other_tor_1 C32 C31 C7 C8 90.000 10.0 1 -0L3 other_tor_3 C7 C31 C32 C33 180.000 10.0 1 -0L3 sp3_sp3_157 C31 C32 C33 C34 180.000 10.0 3 -0L3 sp3_sp3_148 C32 C33 C34 C35 180.000 10.0 3 -0L3 sp3_sp3_139 C33 C34 C35 N36 180.000 10.0 3 -0L3 sp2_sp3_8 C37 N36 C35 C34 120.000 10.0 6 -0L3 sp2_sp2_1 C39 C37 N36 C35 180.000 5.0 2 -0L3 sp2_sp3_2 N36 C37 C39 C40 120.000 10.0 6 -0L3 sp3_sp3_106 C37 C39 C40 C41 180.000 10.0 3 -0L3 sp3_sp3_94 C39 C40 C41 C42 180.000 10.0 3 -0L3 sp3_sp3_79 C40 C41 C42 C43 180.000 10.0 3 -0L3 sp3_sp3_70 C41 C42 C43 C44 180.000 10.0 3 -0L3 sp3_sp3_61 C42 C43 C44 C45 180.000 10.0 3 -0L3 sp3_sp3_52 C43 C44 C45 C46 180.000 10.0 3 -0L3 sp3_sp3_43 C44 C45 C46 C47 180.000 10.0 3 -0L3 sp3_sp3_34 C45 C46 C47 O48 180.000 10.0 3 -0L3 sp3_sp3_31 C46 C47 O48 H42 180.000 10.0 3 -0L3 sp3_sp3_93 PG O3B PB O2B 60.000 10.0 3 -0L3 sp3_sp3_105 PA O3A PB O2B 60.000 10.0 3 -0L3 sp3_sp3_117 PB O3A PA O2A 60.000 10.0 3 -0L3 sp3_sp3_120 "C5'" "O5'" PA O2A 60.000 10.0 3 +0L3 sp3_sp3_1 "C4'" "C5'" "O5'" PA 180.000 10.0 3 +0L3 sp3_sp3_2 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +0L3 sp3_sp3_3 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +0L3 sp3_sp3_4 "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 +0L3 sp3_sp3_5 "C4'" "C3'" "O3'" H9 180.000 10.0 3 +0L3 sp3_sp3_6 "C1'" "C2'" "C3'" "O3'" 60.000 10.0 3 +0L3 sp3_sp3_7 "O4'" "C1'" "C2'" "C3'" 60.000 10.0 3 +0L3 sp3_sp3_8 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +0L3 sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 +0L3 sp3_sp3_9 PB O3B PG O1G 60.000 10.0 3 +0L3 const_0 N3 C4 N9 "C1'" 0.000 0.0 1 +0L3 const_1 C7 C8 N9 "C1'" 180.000 0.0 1 +0L3 const_2 N9 C4 N3 C2 180.000 0.0 1 +0L3 const_3 N9 C4 C5 C7 0.000 0.0 1 +0L3 const_4 N1 C2 N3 C4 0.000 0.0 1 +0L3 const_5 N3 C2 N1 C6 0.000 0.0 1 +0L3 const_6 N6 C6 N1 C2 180.000 0.0 1 +0L3 sp2_sp2_1 C5 C6 N6 H14 180.000 5.0 2 +0L3 const_7 C7 C5 C6 N6 0.000 0.0 1 +0L3 const_8 C4 C5 C7 C31 180.000 0.0 1 +0L3 const_9 C31 C7 C8 N9 180.000 0.0 1 +0L3 sp3_sp3_10 C32 C33 C34 C35 180.000 10.0 3 +0L3 sp3_sp3_11 C33 C34 C35 N36 180.000 10.0 3 +0L3 sp2_sp3_2 C37 N36 C35 C34 120.000 20.0 6 +0L3 sp2_sp2_2 C39 C37 N36 C35 180.000 5.0 2 +0L3 sp2_sp3_3 N36 C37 C39 C40 120.000 20.0 6 +0L3 sp3_sp3_12 C37 C39 C40 C41 180.000 10.0 3 +0L3 sp3_sp3_13 C39 C40 C41 C42 180.000 10.0 3 +0L3 sp3_sp3_14 C40 C41 C42 C43 180.000 10.0 3 +0L3 sp3_sp3_15 C41 C42 C43 C44 180.000 10.0 3 +0L3 sp3_sp3_16 C42 C43 C44 C45 180.000 10.0 3 +0L3 sp3_sp3_17 C43 C44 C45 C46 180.000 10.0 3 +0L3 sp3_sp3_18 C44 C45 C46 C47 180.000 10.0 3 +0L3 sp3_sp3_19 C45 C46 C47 O48 180.000 10.0 3 +0L3 sp3_sp3_20 C46 C47 O48 H42 180.000 10.0 3 +0L3 sp3_sp3_21 PG O3B PB O2B 60.000 10.0 3 +0L3 sp3_sp3_22 PA O3A PB O2B 60.000 10.0 3 +0L3 sp3_sp3_23 PB O3A PA O2A 60.000 10.0 3 +0L3 sp3_sp3_24 "C5'" "O5'" PA O2A 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -432,62 +523,95 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -0L3 chir_1 PG O3B O3G O2G both -0L3 chir_2 PB O3A O3B O1B both -0L3 chir_3 PA O3A "O5'" O1A both -0L3 chir_4 "C4'" "O4'" "C3'" "C5'" negative -0L3 chir_5 "C3'" "O3'" "C4'" "C2'" positive -0L3 chir_6 "C1'" "O4'" N9 "C2'" negative +0L3 chir_1 PB O3A O3B O1B both +0L3 chir_2 PA O3A "O5'" O1A both +0L3 chir_3 "C4'" "O4'" "C3'" "C5'" negative +0L3 chir_4 "C3'" "O3'" "C4'" "C2'" positive +0L3 chir_5 "C1'" "O4'" N9 "C2'" negative +0L3 chir_6 PG O3B O3G O2G both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0L3 plan-1 "C1'" 0.020 -0L3 plan-1 C2 0.020 -0L3 plan-1 C31 0.020 -0L3 plan-1 C4 0.020 -0L3 plan-1 C5 0.020 -0L3 plan-1 C6 0.020 -0L3 plan-1 C7 0.020 -0L3 plan-1 C8 0.020 -0L3 plan-1 H13 0.020 -0L3 plan-1 H16 0.020 -0L3 plan-1 N1 0.020 -0L3 plan-1 N3 0.020 -0L3 plan-1 N6 0.020 -0L3 plan-1 N9 0.020 -0L3 plan-2 C6 0.020 -0L3 plan-2 H14 0.020 -0L3 plan-2 H15 0.020 -0L3 plan-2 N6 0.020 -0L3 plan-3 C35 0.020 -0L3 plan-3 C37 0.020 -0L3 plan-3 H23 0.020 -0L3 plan-3 N36 0.020 -0L3 plan-4 C37 0.020 -0L3 plan-4 C39 0.020 -0L3 plan-4 N36 0.020 -0L3 plan-4 O38 0.020 +0L3 plan-1 "C1'" 0.020 +0L3 plan-1 C31 0.020 +0L3 plan-1 C4 0.020 +0L3 plan-1 C5 0.020 +0L3 plan-1 C6 0.020 +0L3 plan-1 C7 0.020 +0L3 plan-1 C8 0.020 +0L3 plan-1 H16 0.020 +0L3 plan-1 N3 0.020 +0L3 plan-1 N9 0.020 +0L3 plan-2 C2 0.020 +0L3 plan-2 C4 0.020 +0L3 plan-2 C5 0.020 +0L3 plan-2 C6 0.020 +0L3 plan-2 C7 0.020 +0L3 plan-2 H13 0.020 +0L3 plan-2 N1 0.020 +0L3 plan-2 N3 0.020 +0L3 plan-2 N6 0.020 +0L3 plan-2 N9 0.020 +0L3 plan-3 C6 0.020 +0L3 plan-3 H14 0.020 +0L3 plan-3 H15 0.020 +0L3 plan-3 N6 0.020 +0L3 plan-4 C35 0.020 +0L3 plan-4 C37 0.020 +0L3 plan-4 H23 0.020 +0L3 plan-4 N36 0.020 +0L3 plan-5 C37 0.020 +0L3 plan-5 C39 0.020 +0L3 plan-5 N36 0.020 +0L3 plan-5 O38 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0L3 ring-1 C4' NO +0L3 ring-1 C3' NO +0L3 ring-1 C2' NO +0L3 ring-1 O4' NO +0L3 ring-1 C1' NO +0L3 ring-2 N9 YES +0L3 ring-2 C4 YES +0L3 ring-2 C5 YES +0L3 ring-2 C8 YES +0L3 ring-2 C7 YES +0L3 ring-3 C4 YES +0L3 ring-3 N3 YES +0L3 ring-3 C2 YES +0L3 ring-3 N1 YES +0L3 ring-3 C6 YES +0L3 ring-3 C5 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0L3 SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cc(C#CCCCNC(=O)CCCCCCCCCO)c1c(ncnc12)N)CC3O -0L3 InChI InChI 1.03 InChI=1S/C26H42N5O14P3/c27-25-24-19(11-7-6-9-13-28-22(34)12-8-4-2-1-3-5-10-14-32)16-31(26(24)30-18-29-25)23-15-20(33)21(43-23)17-42-47(38,39)45-48(40,41)44-46(35,36)37/h16,18,20-21,23,32-33H,1-6,8-10,12-15,17H2,(H,28,34)(H,38,39)(H,40,41)(H2,27,29,30)(H2,35,36,37)/t20-,21+,23+/m0/s1 -0L3 InChIKey InChI 1.03 JQTQPUSSMXPQMW-QZNHQXDQSA-N -0L3 SMILES_CANONICAL CACTVS 3.370 Nc1ncnc2n(cc(C#CCCCNC(=O)CCCCCCCCCO)c12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3 -0L3 SMILES CACTVS 3.370 Nc1ncnc2n(cc(C#CCCCNC(=O)CCCCCCCCCO)c12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3 -0L3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1c(c2c(ncnc2n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N)C#CCCCNC(=O)CCCCCCCCCO -0L3 SMILES "OpenEye OEToolkits" 1.7.6 c1c(c2c(ncnc2n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N)C#CCCCNC(=O)CCCCCCCCCO +0L3 SMILES ACDLabs 12.01 "O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cc(C#CCCCNC(=O)CCCCCCCCCO)c1c(ncnc12)N)CC3O" +0L3 InChI InChI 1.03 +;InChI=1S/C26H42N5O14P3/c27-25-24-19(11-7-6-9-13-28-22(34)12-8-4-2-1-3-5-10-14-32)16-31(26(24)30-18-29-25)23-15-20(33)21(43-23)17-42-47(38,39)45-48(40,41)44-46(35,36)37/h16,18,20-21,23,32-33H,1-6,8-10,12-15,17H2,(H,28,34)(H,38,39)(H,40,41)(H2,27,29,30)(H2,35,36,37)/t20-,21+,23+/m0/s1 +; +0L3 InChIKey InChI 1.03 JQTQPUSSMXPQMW-QZNHQXDQSA-N +0L3 SMILES_CANONICAL CACTVS 3.370 "Nc1ncnc2n(cc(C#CCCCNC(=O)CCCCCCCCCO)c12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3" +0L3 SMILES CACTVS 3.370 "Nc1ncnc2n(cc(C#CCCCNC(=O)CCCCCCCCCO)c12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3" +0L3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(c2c(ncnc2n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N)C#CCCCNC(=O)CCCCCCCCCO" +0L3 SMILES "OpenEye OEToolkits" 1.7.6 "c1c(c2c(ncnc2n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N)C#CCCCNC(=O)CCCCCCCCCO" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0L3 acedrg 243 "dictionary generator" -0L3 acedrg_database 11 "data source" -0L3 rdkit 2017.03.2 "Chemoinformatics tool" -0L3 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0L3 acedrg 326 "dictionary generator" +0L3 acedrg_database 12 "data source" +0L3 rdkit 2023.03.3 "Chemoinformatics tool" +0L3 servalcat 0.4.120 'optimization tool' diff --git a/0/0L4.cif b/0/0L4.cif index ecb27ed7d..ffc5ec87e 100644 --- a/0/0L4.cif +++ b/0/0L4.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,143 +7,206 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0L4 0L4 5-(5-aminopent-1-yn-1-yl)-7-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine NON-POLYMER 56 36 . -# +0L4 0L4 "5-(5-aminopent-1-yn-1-yl)-7-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine" NON-POLYMER 56 36 . + data_comp_0L4 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0L4 O2A O O 0 19.352 -17.196 -11.604 -0L4 PA P P 0 18.028 -17.000 -10.942 -0L4 O1A O OP -1 17.862 -15.828 -10.031 -0L4 O3A O O2 0 16.892 -16.934 -12.072 -0L4 PB P P 0 16.632 -15.914 -13.279 -0L4 O3B O O2 0 16.690 -14.512 -12.507 -0L4 PG P P 0 17.155 -13.034 -12.960 -0L4 O2G O OP -1 18.590 -13.168 -13.407 -0L4 O3T O OP -1 17.004 -12.159 -11.740 -0L4 O1G O O 0 16.230 -12.633 -14.083 -0L4 O1B O OP -1 15.245 -16.121 -13.790 -0L4 O2B O O 0 17.786 -15.987 -14.224 -0L4 "O5'" O O2 0 17.620 -18.341 -10.161 -0L4 "C5'" C CH2 0 17.426 -19.579 -10.896 -0L4 "C4'" C CH1 0 17.667 -20.758 -9.983 -0L4 "O4'" O O2 0 19.003 -20.683 -9.444 -0L4 "C1'" C CH1 0 19.008 -21.148 -8.087 -0L4 "C2'" C CH2 0 17.596 -21.643 -7.789 -0L4 "C3'" C CH1 0 16.743 -20.851 -8.773 -0L4 "O3'" O OH1 0 15.549 -21.551 -9.108 -0L4 N9 N NR5 0 19.479 -20.088 -7.208 -0L4 C8 C CR15 0 19.764 -18.772 -7.571 -0L4 C7 C CR5 0 20.186 -18.090 -6.454 -0L4 C5 C CR56 0 20.169 -19.010 -5.352 -0L4 C6 C CR6 0 20.471 -18.973 -3.967 -0L4 N6 N NH2 0 20.904 -17.868 -3.345 -0L4 N1 N NRD6 0 20.321 -20.095 -3.231 -0L4 C2 C CR16 0 19.887 -21.199 -3.858 -0L4 N3 N NRD6 0 19.570 -21.366 -5.142 -0L4 C4 C CR56 0 19.727 -20.236 -5.867 -0L4 C42 C CSP 0 20.568 -16.722 -6.416 -0L4 C43 C CSP 0 20.948 -15.591 -6.438 -0L4 C44 C CH2 0 21.356 -14.187 -6.573 -0L4 C45 C CH2 0 21.662 -13.817 -8.023 -0L4 C46 C CH2 0 20.422 -13.754 -8.898 -0L4 N47 N NT2 0 20.627 -13.112 -10.200 -0L4 H5 H H 0 18.053 -19.620 -11.660 -0L4 H6 H H 0 16.502 -19.617 -11.249 -0L4 H7 H H 0 17.582 -21.584 -10.516 -0L4 H8 H H 0 19.628 -21.909 -8.020 -0L4 H9 H H 0 17.338 -21.451 -6.867 -0L4 H10 H H 0 17.518 -22.603 -7.949 -0L4 H11 H H 0 16.533 -19.955 -8.415 -0L4 H12 H H 0 15.072 -21.635 -8.411 -0L4 H13 H H 0 19.678 -18.419 -8.438 -0L4 H14 H H 0 20.541 -17.627 -2.584 -0L4 H15 H H 0 21.548 -17.392 -3.703 -0L4 H16 H H 0 19.793 -21.965 -3.313 -0L4 H17 H H 0 22.159 -14.029 -6.027 -0L4 H18 H H 0 20.639 -13.604 -6.238 -0L4 H19 H H 0 22.279 -14.480 -8.398 -0L4 H20 H H 0 22.106 -12.943 -8.042 -0L4 H21 H H 0 19.724 -13.266 -8.415 -0L4 H22 H H 0 20.100 -14.666 -9.046 -0L4 H23 H H 0 19.850 -12.949 -10.597 -0L4 H24 H H 0 21.044 -12.333 -10.106 +0L4 O2A O2A O O 0 20.727 -18.015 -12.685 +0L4 PA PA P P 0 19.749 -17.457 -11.715 +0L4 O1A O1A O OP -1 20.207 -16.313 -10.886 +0L4 O3A O3A O O2 0 18.438 -16.993 -12.505 +0L4 PB PB P P 0 18.197 -15.939 -13.688 +0L4 O3B O3B O O2 0 18.410 -14.550 -12.919 +0L4 PG PG P P 0 18.553 -13.022 -13.439 +0L4 O2G O2G O OP -1 19.511 -13.067 -14.613 +0L4 O3T O3T O OP -1 19.102 -12.231 -12.268 +0L4 O1G O1G O O 0 17.159 -12.583 -13.839 +0L4 O1B O1B O OP -1 16.785 -16.027 -14.117 +0L4 O2B O2B O O 0 19.278 -16.096 -14.683 +0L4 "O5'" O5* O O2 0 19.175 -18.591 -10.741 +0L4 "C5'" C5* C CH2 0 18.755 -19.853 -11.334 +0L4 "C4'" C4* C CH1 0 18.411 -20.852 -10.253 +0L4 "O4'" O4* O O2 0 19.428 -20.825 -9.227 +0L4 "C1'" C1* C CH1 0 18.855 -21.160 -7.955 +0L4 "C2'" C2* C CH2 0 17.356 -21.337 -8.171 +0L4 "C3'" C3* C CH1 0 17.096 -20.622 -9.497 +0L4 "O3'" O3* O OH1 0 16.014 -21.208 -10.218 +0L4 N9 N9 N NH0 0 19.199 -20.130 -6.988 +0L4 C8 C8 C CR15 0 19.378 -18.774 -7.254 +0L4 C7 C7 C CR5 0 19.686 -18.129 -6.084 +0L4 C5 C5 C CR56 0 19.691 -19.118 -5.042 +0L4 C6 C6 C CR6 0 19.920 -19.140 -3.642 +0L4 N6 N6 N NH2 0 20.223 -18.047 -2.927 +0L4 N1 N1 N N20 0 19.828 -20.314 -2.986 +0L4 C2 C2 C CR16 0 19.525 -21.405 -3.697 +0L4 N3 N3 N N20 0 19.290 -21.517 -5.000 +0L4 C4 C4 C CR56 0 19.384 -20.336 -5.644 +0L4 C42 C42 C CSP 0 19.940 -16.728 -5.988 +0L4 C43 C43 C CSP 0 20.157 -15.553 -5.931 +0L4 C44 C44 C CH2 0 20.431 -14.115 -5.886 +0L4 C45 C45 C CH2 0 20.485 -13.482 -7.279 +0L4 C46 C46 C CH2 0 19.118 -13.149 -7.877 +0L4 N47 N47 N N32 0 19.151 -12.762 -9.295 +0L4 H5 H5 H H 0 19.485 -20.219 -11.893 +0L4 H6 H6 H H 0 17.965 -19.703 -11.916 +0L4 H7 H7 H H 0 18.391 -21.754 -10.666 +0L4 H8 H8 H H 0 19.233 -22.018 -7.657 +0L4 H9 H9 H H 0 17.119 -22.276 -8.229 +0L4 H10 H10 H H 0 16.849 -20.929 -7.452 +0L4 H11 H11 H H 0 16.934 -19.654 -9.349 +0L4 H12 H12 H H 0 15.283 -20.986 -9.866 +0L4 H13 H13 H H 0 19.308 -18.366 -8.098 +0L4 H14 H14 H H 0 20.357 -18.110 -2.058 +0L4 H15 H15 H H 0 20.290 -17.262 -3.312 +0L4 H16 H16 H H 0 19.471 -22.210 -3.203 +0L4 H17 H17 H H 0 19.745 -13.671 -5.344 +0L4 H18 H18 H H 0 21.289 -13.967 -5.439 +0L4 H19 H19 H H 0 21.014 -12.656 -7.227 +0L4 H20 H20 H H 0 20.953 -14.095 -7.887 +0L4 H21 H21 H H 0 18.515 -13.923 -7.796 +0L4 H22 H22 H H 0 18.718 -12.409 -7.369 +0L4 H23 H23 H H 0 18.344 -12.511 -9.543 +0L4 H24 H24 H H 0 19.376 -13.458 -9.789 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0L4 O2A O(PO3) +0L4 PA P(OC)(OP)(O)2 +0L4 O1A O(PO3) +0L4 O3A O(PO3)2 +0L4 PB P(OP)2(O)2 +0L4 O3B O(PO3)2 +0L4 PG P(OP)(O)3 +0L4 O2G O(PO3) +0L4 O3T O(PO3) +0L4 O1G O(PO3) +0L4 O1B O(PO3) +0L4 O2B O(PO3) +0L4 "O5'" O(CC[5]HH)(PO3) +0L4 "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +0L4 "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>} +0L4 "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){1|O<2>,2|C<3>,3|H<1>} +0L4 "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(O[5]C[5])(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>,3|H<1>} +0L4 "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(H)2{1|C<4>,1|H<1>,2|C<3>} +0L4 "C3'" C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +0L4 "O3'" O(C[5]C[5]2H)(H) +0L4 N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H){1|C<2>,2|C<3>,2|C<4>,2|H<1>} +0L4 C8 C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +0L4 C7 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC){1|C<4>,1|N<3>,2|N<2>} +0L4 C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]N){1|C<3>,1|C<4>,1|H<1>} +0L4 C6 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NHH){1|C<2>,1|C<3>,1|H<1>,1|N<2>,1|N<3>} +0L4 N6 N(C[6a]C[5a,6a]N[6a])(H)2 +0L4 N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){2|C<3>} +0L4 C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +0L4 N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,3|C<3>} +0L4 C4 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<2>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +0L4 C42 C(C[5a]C[5a,6a]C[5a])(CC) +0L4 C43 C(CC[5a])(CCHH) +0L4 C44 C(CCHH)(CC)(H)2 +0L4 C45 C(CCHH)(CHHN)(H)2 +0L4 C46 C(CCHH)(NHH)(H)2 +0L4 N47 N(CCHH)(H)2 +0L4 H5 H(CC[5]HO) +0L4 H6 H(CC[5]HO) +0L4 H7 H(C[5]C[5]O[5]C) +0L4 H8 H(C[5]N[5a]C[5]O[5]) +0L4 H9 H(C[5]C[5]2H) +0L4 H10 H(C[5]C[5]2H) +0L4 H11 H(C[5]C[5]2O) +0L4 H12 H(OC[5]) +0L4 H13 H(C[5a]C[5a]N[5a]) +0L4 H14 H(NC[6a]H) +0L4 H15 H(NC[6a]H) +0L4 H16 H(C[6a]N[6a]2) +0L4 H17 H(CCCH) +0L4 H18 H(CCCH) +0L4 H19 H(CCCH) +0L4 H20 H(CCCH) +0L4 H21 H(CCHN) +0L4 H22 H(CCHN) +0L4 H23 H(NCH) +0L4 H24 H(NCH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0L4 PG O1G DOUBLE n 1.509 0.0200 1.509 0.0200 -0L4 PG O2G SINGLE n 1.509 0.0200 1.509 0.0200 -0L4 PG O3T SINGLE n 1.509 0.0200 1.509 0.0200 -0L4 O3B PG SINGLE n 1.614 0.0178 1.614 0.0178 -0L4 PB O2B DOUBLE n 1.493 0.0157 1.493 0.0157 -0L4 O2A PA DOUBLE n 1.493 0.0122 1.493 0.0122 -0L4 PB O3B SINGLE n 1.601 0.0114 1.601 0.0114 -0L4 PB O1B SINGLE n 1.493 0.0157 1.493 0.0157 -0L4 O3A PB SINGLE n 1.601 0.0114 1.601 0.0114 -0L4 "O5'" "C5'" SINGLE n 1.450 0.0166 1.450 0.0166 -0L4 "C5'" "C4'" SINGLE n 1.509 0.0100 1.509 0.0100 -0L4 PA O3A SINGLE n 1.604 0.0133 1.604 0.0133 -0L4 PA "O5'" SINGLE n 1.604 0.0133 1.604 0.0133 -0L4 PA O1A SINGLE n 1.493 0.0122 1.493 0.0122 -0L4 "C3'" "O3'" SINGLE n 1.424 0.0100 1.424 0.0100 -0L4 "C4'" "C3'" SINGLE n 1.526 0.0115 1.526 0.0115 -0L4 "C4'" "O4'" SINGLE n 1.442 0.0100 1.442 0.0100 -0L4 "C2'" "C3'" SINGLE n 1.526 0.0101 1.526 0.0101 -0L4 "O4'" "C1'" SINGLE n 1.432 0.0100 1.432 0.0100 -0L4 C46 N47 SINGLE n 1.466 0.0117 1.466 0.0117 -0L4 "C1'" "C2'" SINGLE n 1.522 0.0127 1.522 0.0127 -0L4 "C1'" N9 SINGLE n 1.451 0.0100 1.451 0.0100 -0L4 C45 C46 SINGLE n 1.518 0.0116 1.518 0.0116 -0L4 N9 C8 SINGLE y 1.390 0.0100 1.390 0.0100 -0L4 C8 C7 DOUBLE y 1.379 0.0200 1.379 0.0200 -0L4 N9 C4 SINGLE y 1.369 0.0100 1.369 0.0100 -0L4 C44 C45 SINGLE n 1.527 0.0100 1.527 0.0100 -0L4 C7 C42 SINGLE n 1.421 0.0102 1.421 0.0102 -0L4 C7 C5 SINGLE y 1.438 0.0100 1.438 0.0100 -0L4 N3 C4 DOUBLE y 1.346 0.0100 1.346 0.0100 -0L4 C5 C4 SINGLE y 1.397 0.0119 1.397 0.0119 -0L4 C42 C43 TRIPLE n 1.192 0.0100 1.192 0.0100 -0L4 C43 C44 SINGLE n 1.468 0.0104 1.468 0.0104 -0L4 C2 N3 SINGLE y 1.329 0.0100 1.329 0.0100 -0L4 C5 C6 DOUBLE y 1.415 0.0101 1.415 0.0101 -0L4 N1 C2 DOUBLE y 1.339 0.0100 1.339 0.0100 -0L4 C6 N1 SINGLE y 1.347 0.0100 1.347 0.0100 -0L4 C6 N6 SINGLE n 1.339 0.0100 1.339 0.0100 -0L4 "C5'" H5 SINGLE n 1.089 0.0100 0.989 0.0200 -0L4 "C5'" H6 SINGLE n 1.089 0.0100 0.989 0.0200 -0L4 "C4'" H7 SINGLE n 1.089 0.0100 0.987 0.0170 -0L4 "C1'" H8 SINGLE n 1.089 0.0100 0.984 0.0140 -0L4 "C2'" H9 SINGLE n 1.089 0.0100 0.977 0.0113 -0L4 "C2'" H10 SINGLE n 1.089 0.0100 0.977 0.0113 -0L4 "C3'" H11 SINGLE n 1.089 0.0100 0.988 0.0189 -0L4 "O3'" H12 SINGLE n 0.970 0.0120 0.849 0.0200 -0L4 C8 H13 SINGLE n 1.082 0.0130 0.941 0.0142 -0L4 N6 H14 SINGLE n 1.016 0.0100 0.877 0.0200 -0L4 N6 H15 SINGLE n 1.016 0.0100 0.877 0.0200 -0L4 C2 H16 SINGLE n 1.082 0.0130 0.945 0.0200 -0L4 C44 H17 SINGLE n 1.089 0.0100 0.983 0.0183 -0L4 C44 H18 SINGLE n 1.089 0.0100 0.983 0.0183 -0L4 C45 H19 SINGLE n 1.089 0.0100 0.980 0.0150 -0L4 C45 H20 SINGLE n 1.089 0.0100 0.980 0.0150 -0L4 C46 H21 SINGLE n 1.089 0.0100 0.979 0.0106 -0L4 C46 H22 SINGLE n 1.089 0.0100 0.979 0.0106 -0L4 N47 H23 SINGLE n 1.036 0.0160 0.888 0.0200 -0L4 N47 H24 SINGLE n 1.036 0.0160 0.888 0.0200 +0L4 PG O1G DOUBLE n 1.516 0.0200 1.516 0.0200 +0L4 PG O2G SINGLE n 1.516 0.0200 1.516 0.0200 +0L4 PG O3T SINGLE n 1.516 0.0200 1.516 0.0200 +0L4 O3B PG SINGLE n 1.620 0.0143 1.620 0.0143 +0L4 PB O2B DOUBLE n 1.478 0.0100 1.478 0.0100 +0L4 O2A PA DOUBLE n 1.485 0.0100 1.485 0.0100 +0L4 PB O3B SINGLE n 1.601 0.0108 1.601 0.0108 +0L4 PB O1B SINGLE n 1.478 0.0100 1.478 0.0100 +0L4 O3A PB SINGLE n 1.602 0.0126 1.602 0.0126 +0L4 "O5'" "C5'" SINGLE n 1.445 0.0200 1.445 0.0200 +0L4 "C5'" "C4'" SINGLE n 1.507 0.0100 1.507 0.0100 +0L4 PA O3A SINGLE n 1.600 0.0185 1.600 0.0185 +0L4 PA "O5'" SINGLE n 1.598 0.0100 1.598 0.0100 +0L4 PA O1A SINGLE n 1.485 0.0100 1.485 0.0100 +0L4 "C3'" "O3'" SINGLE n 1.425 0.0128 1.425 0.0128 +0L4 "C4'" "C3'" SINGLE n 1.530 0.0119 1.530 0.0119 +0L4 "C4'" "O4'" SINGLE n 1.444 0.0100 1.444 0.0100 +0L4 "C2'" "C3'" SINGLE n 1.526 0.0100 1.526 0.0100 +0L4 "O4'" "C1'" SINGLE n 1.431 0.0110 1.431 0.0110 +0L4 C46 N47 SINGLE n 1.467 0.0200 1.467 0.0200 +0L4 "C1'" "C2'" SINGLE n 1.521 0.0120 1.521 0.0120 +0L4 "C1'" N9 SINGLE n 1.451 0.0100 1.451 0.0100 +0L4 C45 C46 SINGLE n 1.517 0.0200 1.517 0.0200 +0L4 N9 C8 SINGLE y 1.392 0.0100 1.392 0.0100 +0L4 C8 C7 DOUBLE y 1.376 0.0154 1.376 0.0154 +0L4 N9 C4 SINGLE y 1.370 0.0100 1.370 0.0100 +0L4 C44 C45 SINGLE n 1.528 0.0100 1.528 0.0100 +0L4 C7 C42 SINGLE n 1.427 0.0100 1.427 0.0100 +0L4 C7 C5 SINGLE y 1.436 0.0100 1.436 0.0100 +0L4 N3 C4 DOUBLE y 1.347 0.0100 1.347 0.0100 +0L4 C5 C4 SINGLE y 1.390 0.0100 1.390 0.0100 +0L4 C42 C43 TRIPLE n 1.196 0.0100 1.196 0.0100 +0L4 C43 C44 SINGLE n 1.464 0.0100 1.464 0.0100 +0L4 C2 N3 SINGLE y 1.329 0.0100 1.329 0.0100 +0L4 C5 C6 DOUBLE y 1.416 0.0115 1.416 0.0115 +0L4 N1 C2 DOUBLE y 1.339 0.0100 1.339 0.0100 +0L4 C6 N1 SINGLE y 1.348 0.0100 1.348 0.0100 +0L4 C6 N6 SINGLE n 1.339 0.0104 1.339 0.0104 +0L4 "C5'" H5 SINGLE n 1.092 0.0100 0.991 0.0200 +0L4 "C5'" H6 SINGLE n 1.092 0.0100 0.991 0.0200 +0L4 "C4'" H7 SINGLE n 1.092 0.0100 0.990 0.0200 +0L4 "C1'" H8 SINGLE n 1.092 0.0100 0.984 0.0128 +0L4 "C2'" H9 SINGLE n 1.092 0.0100 0.970 0.0100 +0L4 "C2'" H10 SINGLE n 1.092 0.0100 0.970 0.0100 +0L4 "C3'" H11 SINGLE n 1.092 0.0100 0.991 0.0181 +0L4 "O3'" H12 SINGLE n 0.972 0.0180 0.839 0.0200 +0L4 C8 H13 SINGLE n 1.085 0.0150 0.942 0.0157 +0L4 N6 H14 SINGLE n 1.013 0.0120 0.880 0.0200 +0L4 N6 H15 SINGLE n 1.013 0.0120 0.880 0.0200 +0L4 C2 H16 SINGLE n 1.085 0.0150 0.946 0.0200 +0L4 C44 H17 SINGLE n 1.092 0.0100 0.979 0.0200 +0L4 C44 H18 SINGLE n 1.092 0.0100 0.979 0.0200 +0L4 C45 H19 SINGLE n 1.092 0.0100 0.982 0.0149 +0L4 C45 H20 SINGLE n 1.092 0.0100 0.982 0.0149 +0L4 C46 H21 SINGLE n 1.092 0.0100 0.983 0.0200 +0L4 C46 H22 SINGLE n 1.092 0.0100 0.983 0.0200 +0L4 N47 H23 SINGLE n 1.018 0.0520 0.881 0.0200 +0L4 N47 H24 SINGLE n 1.018 0.0520 0.881 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -152,108 +214,109 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0L4 O2A PA O3A 108.816 2.14 -0L4 O2A PA "O5'" 109.410 1.50 -0L4 O2A PA O1A 118.411 2.35 -0L4 O3A PA "O5'" 101.065 1.97 -0L4 O3A PA O1A 108.816 2.14 -0L4 "O5'" PA O1A 109.410 1.50 -0L4 PB O3A PA 132.542 3.00 -0L4 O2B PB O3B 108.678 2.29 -0L4 O2B PB O1B 119.630 1.50 -0L4 O2B PB O3A 108.678 2.29 -0L4 O3B PB O1B 108.678 2.29 -0L4 O3B PB O3A 100.890 2.10 -0L4 O1B PB O3A 108.678 2.29 -0L4 PG O3B PB 132.584 3.00 -0L4 O1G PG O2G 112.716 1.50 -0L4 O1G PG O3T 112.716 1.50 -0L4 O1G PG O3B 105.965 2.38 -0L4 O2G PG O3T 112.716 1.50 -0L4 O2G PG O3B 105.965 2.38 -0L4 O3T PG O3B 105.965 2.38 -0L4 "C5'" "O5'" PA 118.553 2.41 -0L4 "O5'" "C5'" "C4'" 109.342 1.50 -0L4 "O5'" "C5'" H5 109.845 1.50 -0L4 "O5'" "C5'" H6 109.845 1.50 -0L4 "C4'" "C5'" H5 109.624 1.50 -0L4 "C4'" "C5'" H6 109.624 1.50 -0L4 H5 "C5'" H6 108.472 1.50 -0L4 "C5'" "C4'" "C3'" 114.866 1.63 -0L4 "C5'" "C4'" "O4'" 109.123 1.50 -0L4 "C5'" "C4'" H7 108.268 1.50 -0L4 "C3'" "C4'" "O4'" 105.506 1.50 -0L4 "C3'" "C4'" H7 109.069 1.50 -0L4 "O4'" "C4'" H7 108.947 1.50 -0L4 "C4'" "O4'" "C1'" 108.795 1.50 -0L4 "O4'" "C1'" "C2'" 106.035 1.50 -0L4 "O4'" "C1'" N9 108.586 1.50 -0L4 "O4'" "C1'" H8 109.059 1.50 -0L4 "C2'" "C1'" N9 114.735 1.50 -0L4 "C2'" "C1'" H8 109.272 1.50 -0L4 N9 "C1'" H8 109.195 1.50 -0L4 "C3'" "C2'" "C1'" 102.663 1.50 -0L4 "C3'" "C2'" H9 111.194 1.50 -0L4 "C3'" "C2'" H10 111.194 1.50 -0L4 "C1'" "C2'" H9 111.213 1.50 -0L4 "C1'" "C2'" H10 111.213 1.50 -0L4 H9 "C2'" H10 109.148 1.50 -0L4 "O3'" "C3'" "C4'" 110.527 2.37 -0L4 "O3'" "C3'" "C2'" 111.424 1.96 -0L4 "O3'" "C3'" H11 110.713 1.50 -0L4 "C4'" "C3'" "C2'" 102.433 1.50 -0L4 "C4'" "C3'" H11 110.775 1.50 -0L4 "C2'" "C3'" H11 110.846 1.50 -0L4 "C3'" "O3'" H12 109.026 2.38 -0L4 "C1'" N9 C8 126.041 1.50 -0L4 "C1'" N9 C4 125.499 1.50 -0L4 C8 N9 C4 108.460 1.50 -0L4 N9 C8 C7 108.108 2.30 -0L4 N9 C8 H13 125.059 1.50 -0L4 C7 C8 H13 126.834 1.50 -0L4 C8 C7 C42 125.650 1.89 -0L4 C8 C7 C5 108.136 1.50 -0L4 C42 C7 C5 126.214 3.00 -0L4 C7 C5 C4 106.875 1.50 -0L4 C7 C5 C6 136.499 2.28 -0L4 C4 C5 C6 116.626 1.50 -0L4 C5 C6 N1 119.181 1.50 -0L4 C5 C6 N6 122.913 1.50 -0L4 N1 C6 N6 117.906 1.50 -0L4 C6 N6 H14 119.737 1.50 -0L4 C6 N6 H15 119.737 1.50 -0L4 H14 N6 H15 120.527 1.88 -0L4 C2 N1 C6 118.047 1.50 -0L4 N3 C2 N1 129.276 1.50 -0L4 N3 C2 H16 115.383 1.50 -0L4 N1 C2 H16 115.341 1.50 -0L4 C4 N3 C2 111.930 1.50 -0L4 N9 C4 N3 126.639 1.50 -0L4 N9 C4 C5 108.421 1.50 -0L4 N3 C4 C5 124.940 1.50 -0L4 C7 C42 C43 177.524 1.50 -0L4 C42 C43 C44 176.661 1.84 -0L4 C45 C44 C43 111.839 1.50 -0L4 C45 C44 H17 108.846 1.50 -0L4 C45 C44 H18 108.846 1.50 -0L4 C43 C44 H17 108.676 3.00 -0L4 C43 C44 H18 108.676 3.00 -0L4 H17 C44 H18 107.879 1.85 -0L4 C46 C45 C44 112.881 1.50 -0L4 C46 C45 H19 108.630 1.50 -0L4 C46 C45 H20 108.630 1.50 -0L4 C44 C45 H19 108.773 1.50 -0L4 C44 C45 H20 108.773 1.50 -0L4 H19 C45 H20 107.927 1.57 -0L4 N47 C46 C45 114.751 2.00 -0L4 N47 C46 H21 108.763 1.50 -0L4 N47 C46 H22 108.763 1.50 -0L4 C45 C46 H21 108.627 1.50 -0L4 C45 C46 H22 108.627 1.50 -0L4 H21 C46 H22 107.806 1.50 -0L4 C46 N47 H23 110.839 3.00 -0L4 C46 N47 H24 110.839 3.00 -0L4 H23 N47 H24 107.243 3.00 +0L4 O2A PA O3A 109.053 3.00 +0L4 O2A PA "O5'" 109.340 2.31 +0L4 O2A PA O1A 118.805 3.00 +0L4 O3A PA "O5'" 100.137 3.00 +0L4 O3A PA O1A 109.053 3.00 +0L4 "O5'" PA O1A 109.340 2.31 +0L4 PB O3A PA 133.108 3.00 +0L4 O2B PB O3B 108.634 3.00 +0L4 O2B PB O1B 119.776 1.50 +0L4 O2B PB O3A 108.634 3.00 +0L4 O3B PB O1B 108.634 3.00 +0L4 O3B PB O3A 100.990 3.00 +0L4 O1B PB O3A 108.634 3.00 +0L4 PG O3B PB 132.613 3.00 +0L4 O1G PG O2G 112.609 3.00 +0L4 O1G PG O3T 112.609 3.00 +0L4 O1G PG O3B 106.004 3.00 +0L4 O2G PG O3T 112.609 3.00 +0L4 O2G PG O3B 106.004 3.00 +0L4 O3T PG O3B 106.004 3.00 +0L4 "C5'" "O5'" PA 116.362 1.50 +0L4 "O5'" "C5'" "C4'" 109.454 1.61 +0L4 "O5'" "C5'" H5 109.882 1.50 +0L4 "O5'" "C5'" H6 109.882 1.50 +0L4 "C4'" "C5'" H5 109.589 1.50 +0L4 "C4'" "C5'" H6 109.589 1.50 +0L4 H5 "C5'" H6 108.471 1.50 +0L4 "C5'" "C4'" "C3'" 113.954 2.40 +0L4 "C5'" "C4'" "O4'" 109.154 1.50 +0L4 "C5'" "C4'" H7 108.351 1.59 +0L4 "C3'" "C4'" "O4'" 105.638 1.50 +0L4 "C3'" "C4'" H7 109.033 1.50 +0L4 "O4'" "C4'" H7 109.120 1.50 +0L4 "C4'" "O4'" "C1'" 109.382 3.00 +0L4 "O4'" "C1'" "C2'" 106.199 1.82 +0L4 "O4'" "C1'" N9 108.533 1.50 +0L4 "O4'" "C1'" H8 109.179 1.50 +0L4 "C2'" "C1'" N9 114.898 1.86 +0L4 "C2'" "C1'" H8 109.048 1.50 +0L4 N9 "C1'" H8 109.172 1.50 +0L4 "C3'" "C2'" "C1'" 102.504 1.94 +0L4 "C3'" "C2'" H9 111.186 1.50 +0L4 "C3'" "C2'" H10 111.186 1.50 +0L4 "C1'" "C2'" H9 111.303 1.50 +0L4 "C1'" "C2'" H10 111.303 1.50 +0L4 H9 "C2'" H10 109.191 1.50 +0L4 "O3'" "C3'" "C4'" 110.611 3.00 +0L4 "O3'" "C3'" "C2'" 111.092 3.00 +0L4 "O3'" "C3'" H11 110.786 1.88 +0L4 "C4'" "C3'" "C2'" 102.567 1.50 +0L4 "C4'" "C3'" H11 110.734 1.65 +0L4 "C2'" "C3'" H11 110.933 1.50 +0L4 "C3'" "O3'" H12 108.690 3.00 +0L4 "C1'" N9 C8 126.402 1.50 +0L4 "C1'" N9 C4 125.423 1.50 +0L4 C8 N9 C4 108.175 1.50 +0L4 N9 C8 C7 108.840 1.50 +0L4 N9 C8 H13 125.678 1.50 +0L4 C7 C8 H13 125.483 1.50 +0L4 C8 C7 C42 126.173 3.00 +0L4 C8 C7 C5 107.678 1.50 +0L4 C42 C7 C5 126.149 3.00 +0L4 C7 C5 C4 107.133 1.51 +0L4 C7 C5 C6 136.191 3.00 +0L4 C4 C5 C6 116.676 1.50 +0L4 C5 C6 N1 119.240 1.50 +0L4 C5 C6 N6 122.732 1.50 +0L4 N1 C6 N6 118.028 1.50 +0L4 C6 N6 H14 119.917 3.00 +0L4 C6 N6 H15 119.917 3.00 +0L4 H14 N6 H15 120.166 3.00 +0L4 C2 N1 C6 118.015 1.50 +0L4 N3 C2 N1 129.146 1.50 +0L4 N3 C2 H16 115.459 1.50 +0L4 N1 C2 H16 115.395 1.50 +0L4 C4 N3 C2 111.889 1.50 +0L4 N9 C4 N3 126.792 1.50 +0L4 N9 C4 C5 108.175 1.50 +0L4 N3 C4 C5 125.033 1.50 +0L4 C7 C42 C43 180.000 3.00 +0L4 C42 C43 C44 180.000 3.00 +0L4 C45 C44 C43 112.168 2.27 +0L4 C45 C44 H17 108.972 1.90 +0L4 C45 C44 H18 108.972 1.90 +0L4 C43 C44 H17 109.206 1.50 +0L4 C43 C44 H18 109.206 1.50 +0L4 H17 C44 H18 107.484 3.00 +0L4 C46 C45 C44 112.759 1.81 +0L4 C46 C45 H19 108.846 1.54 +0L4 C46 C45 H20 108.846 1.54 +0L4 C44 C45 H19 108.912 1.87 +0L4 C44 C45 H20 108.912 1.87 +0L4 H19 C45 H20 107.958 2.23 +0L4 N47 C46 C45 114.066 3.00 +0L4 N47 C46 H21 108.448 3.00 +0L4 N47 C46 H22 108.448 3.00 +0L4 C45 C46 H21 109.277 3.00 +0L4 C45 C46 H22 109.277 3.00 +0L4 H21 C46 H22 107.705 3.00 +0L4 C46 N47 H23 109.340 3.00 +0L4 C46 N47 H24 109.340 3.00 +0L4 H23 N47 H24 108.079 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -264,37 +327,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0L4 sp3_sp3_40 "C4'" "C5'" "O5'" PA 180.000 10.0 3 -0L4 sp3_sp3_43 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 -0L4 sp3_sp3_62 "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 -0L4 sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 -0L4 sp3_sp3_28 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 -0L4 sp3_sp3_19 "O4'" "C1'" "C2'" "C3'" 60.000 10.0 3 -0L4 sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 10.0 6 -0L4 sp3_sp3_11 "C1'" "C2'" "C3'" "O3'" 60.000 10.0 3 -0L4 sp3_sp3_58 "C4'" "C3'" "O3'" H12 180.000 10.0 3 -0L4 sp3_sp3_57 "C5'" "O5'" PA O2A 60.000 10.0 3 -0L4 sp3_sp3_54 PB O3A PA O2A 60.000 10.0 3 -0L4 const_14 C7 C8 N9 "C1'" 180.000 10.0 2 -0L4 const_28 N3 C4 N9 "C1'" 0.000 10.0 2 -0L4 const_19 C42 C7 C8 N9 180.000 10.0 2 -0L4 const_22 C4 C5 C7 C42 180.000 10.0 2 -0L4 other_tor_1 C43 C42 C7 C8 90.000 10.0 1 -0L4 const_32 C7 C5 C6 N6 0.000 10.0 2 -0L4 const_sp2_sp2_1 N9 C4 C5 C7 0.000 5.0 2 -0L4 sp2_sp2_1 C5 C6 N6 H14 180.000 5.0 2 -0L4 const_12 N6 C6 N1 C2 180.000 10.0 2 -0L4 const_sp2_sp2_9 N3 C2 N1 C6 0.000 5.0 2 -0L4 const_sp2_sp2_7 N1 C2 N3 C4 0.000 5.0 2 -0L4 const_sp2_sp2_6 N9 C4 N3 C2 180.000 5.0 2 -0L4 other_tor_3 C7 C42 C43 C44 180.000 10.0 1 -0L4 sp3_sp3_88 C42 C43 C44 C45 180.000 10.0 3 -0L4 sp3_sp3_79 C43 C44 C45 C46 180.000 10.0 3 -0L4 sp3_sp3_70 C44 C45 C46 N47 180.000 10.0 3 -0L4 sp3_sp3_64 C45 C46 N47 H23 180.000 10.0 3 -0L4 sp3_sp3_39 PA O3A PB O2B 60.000 10.0 3 -0L4 sp3_sp3_36 PG O3B PB O2B 60.000 10.0 3 -0L4 sp3_sp3_33 PB O3B PG O1G 60.000 10.0 3 +0L4 sp3_sp3_1 "C4'" "C5'" "O5'" PA 180.000 10.0 3 +0L4 sp3_sp3_2 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +0L4 sp3_sp3_3 "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 +0L4 sp3_sp3_4 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +0L4 sp3_sp3_5 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +0L4 sp3_sp3_6 "O4'" "C1'" "C2'" "C3'" 60.000 10.0 3 +0L4 sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 +0L4 sp3_sp3_7 "C1'" "C2'" "C3'" "O3'" 60.000 10.0 3 +0L4 sp3_sp3_8 "C4'" "C3'" "O3'" H12 180.000 10.0 3 +0L4 sp3_sp3_9 "C5'" "O5'" PA O2A 60.000 10.0 3 +0L4 sp3_sp3_10 PB O3A PA O2A 60.000 10.0 3 +0L4 const_0 C7 C8 N9 "C1'" 180.000 0.0 1 +0L4 const_1 N3 C4 N9 "C1'" 0.000 0.0 1 +0L4 const_2 C42 C7 C8 N9 180.000 0.0 1 +0L4 const_3 C4 C5 C7 C42 180.000 0.0 1 +0L4 const_4 C7 C5 C6 N6 0.000 0.0 1 +0L4 const_5 N9 C4 C5 C7 0.000 0.0 1 +0L4 sp2_sp2_1 C5 C6 N6 H14 180.000 5.0 2 +0L4 const_6 N6 C6 N1 C2 180.000 0.0 1 +0L4 const_7 N3 C2 N1 C6 0.000 0.0 1 +0L4 const_8 N1 C2 N3 C4 0.000 0.0 1 +0L4 const_9 N9 C4 N3 C2 180.000 0.0 1 +0L4 sp3_sp3_11 C43 C44 C45 C46 180.000 10.0 3 +0L4 sp3_sp3_12 C44 C45 C46 N47 180.000 10.0 3 +0L4 sp3_sp3_13 C45 C46 N47 H23 180.000 10.0 3 +0L4 sp3_sp3_14 PA O3A PB O2B 60.000 10.0 3 +0L4 sp3_sp3_15 PG O3B PB O2B 60.000 10.0 3 +0L4 sp3_sp3_16 PB O3B PG O1G 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -303,54 +364,85 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -0L4 chir_1 PA O3A "O5'" O1A both -0L4 chir_2 PB O3A O3B O1B both -0L4 chir_3 PG O3B O2G O3T both -0L4 chir_4 "C4'" "O4'" "C3'" "C5'" negative -0L4 chir_5 "C1'" "O4'" N9 "C2'" negative -0L4 chir_6 "C3'" "O3'" "C4'" "C2'" positive +0L4 chir_1 PA O3A "O5'" O1A both +0L4 chir_2 PB O3A O3B O1B both +0L4 chir_3 "C4'" "O4'" "C3'" "C5'" negative +0L4 chir_4 "C1'" "O4'" N9 "C2'" negative +0L4 chir_5 "C3'" "O3'" "C4'" "C2'" positive +0L4 chir_6 PG O3B O2G O3T both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0L4 plan-1 "C1'" 0.020 -0L4 plan-1 C2 0.020 -0L4 plan-1 C4 0.020 -0L4 plan-1 C42 0.020 -0L4 plan-1 C5 0.020 -0L4 plan-1 C6 0.020 -0L4 plan-1 C7 0.020 -0L4 plan-1 C8 0.020 -0L4 plan-1 H13 0.020 -0L4 plan-1 H16 0.020 -0L4 plan-1 N1 0.020 -0L4 plan-1 N3 0.020 -0L4 plan-1 N6 0.020 -0L4 plan-1 N9 0.020 -0L4 plan-2 C6 0.020 -0L4 plan-2 H14 0.020 -0L4 plan-2 H15 0.020 -0L4 plan-2 N6 0.020 +0L4 plan-1 "C1'" 0.020 +0L4 plan-1 C4 0.020 +0L4 plan-1 C42 0.020 +0L4 plan-1 C5 0.020 +0L4 plan-1 C6 0.020 +0L4 plan-1 C7 0.020 +0L4 plan-1 C8 0.020 +0L4 plan-1 H13 0.020 +0L4 plan-1 N3 0.020 +0L4 plan-1 N9 0.020 +0L4 plan-2 C2 0.020 +0L4 plan-2 C4 0.020 +0L4 plan-2 C5 0.020 +0L4 plan-2 C6 0.020 +0L4 plan-2 C7 0.020 +0L4 plan-2 H16 0.020 +0L4 plan-2 N1 0.020 +0L4 plan-2 N3 0.020 +0L4 plan-2 N6 0.020 +0L4 plan-2 N9 0.020 +0L4 plan-3 C6 0.020 +0L4 plan-3 H14 0.020 +0L4 plan-3 H15 0.020 +0L4 plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0L4 ring-1 C4' NO +0L4 ring-1 O4' NO +0L4 ring-1 C1' NO +0L4 ring-1 C2' NO +0L4 ring-1 C3' NO +0L4 ring-2 N9 YES +0L4 ring-2 C8 YES +0L4 ring-2 C7 YES +0L4 ring-2 C5 YES +0L4 ring-2 C4 YES +0L4 ring-3 C5 YES +0L4 ring-3 C6 YES +0L4 ring-3 N1 YES +0L4 ring-3 C2 YES +0L4 ring-3 N3 YES +0L4 ring-3 C4 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0L4 SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cc(C#CCCCN)c1c(ncnc12)N)CC3O -0L4 InChI InChI 1.03 InChI=1S/C16H24N5O12P3/c17-5-3-1-2-4-10-7-21(16-14(10)15(18)19-9-20-16)13-6-11(22)12(31-13)8-30-35(26,27)33-36(28,29)32-34(23,24)25/h7,9,11-13,22H,1,3,5-6,8,17H2,(H,26,27)(H,28,29)(H2,18,19,20)(H2,23,24,25)/t11-,12+,13+/m0/s1 -0L4 InChIKey InChI 1.03 MCSGHAFVOBYWGE-YNEHKIRRSA-N -0L4 SMILES_CANONICAL CACTVS 3.370 NCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c3ncnc(N)c13 -0L4 SMILES CACTVS 3.370 NCCCC#Cc1cn([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c3ncnc(N)c13 -0L4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1c(c2c(ncnc2n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N)C#CCCCN -0L4 SMILES "OpenEye OEToolkits" 1.7.6 c1c(c2c(ncnc2n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N)C#CCCCN +0L4 SMILES ACDLabs 12.01 "O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cc(C#CCCCN)c1c(ncnc12)N)CC3O" +0L4 InChI InChI 1.03 "InChI=1S/C16H24N5O12P3/c17-5-3-1-2-4-10-7-21(16-14(10)15(18)19-9-20-16)13-6-11(22)12(31-13)8-30-35(26,27)33-36(28,29)32-34(23,24)25/h7,9,11-13,22H,1,3,5-6,8,17H2,(H,26,27)(H,28,29)(H2,18,19,20)(H2,23,24,25)/t11-,12+,13+/m0/s1" +0L4 InChIKey InChI 1.03 MCSGHAFVOBYWGE-YNEHKIRRSA-N +0L4 SMILES_CANONICAL CACTVS 3.370 "NCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c3ncnc(N)c13" +0L4 SMILES CACTVS 3.370 "NCCCC#Cc1cn([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c3ncnc(N)c13" +0L4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(c2c(ncnc2n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N)C#CCCCN" +0L4 SMILES "OpenEye OEToolkits" 1.7.6 "c1c(c2c(ncnc2n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N)C#CCCCN" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0L4 acedrg 243 "dictionary generator" -0L4 acedrg_database 11 "data source" -0L4 rdkit 2017.03.2 "Chemoinformatics tool" -0L4 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0L4 acedrg 326 "dictionary generator" +0L4 acedrg_database 12 "data source" +0L4 rdkit 2023.03.3 "Chemoinformatics tool" +0L4 servalcat 0.4.120 'optimization tool' diff --git a/0/0L5.cif b/0/0L5.cif index d8c6cb946..fddfd7720 100644 --- a/0/0L5.cif +++ b/0/0L5.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,194 +7,283 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0L5 0L5 "2'-deoxy-5-{5-[(10-hydroxydecanoyl)amino]pent-1-yn-1-yl}uridine 5'-(tetrahydrogen triphosphate)" NON-POLYMER 82 46 . -# +0L5 0L5 "2'-deoxy-5-{5-[(10-hydroxydecanoyl)amino]pent-1-yn-1-yl}uridine 5'-(tetrahydrogen triphosphate)" NON-POLYMER 82 46 . + data_comp_0L5 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0L5 O36 O O 0 18.847 -9.074 -6.369 -0L5 C35 C C 0 18.740 -9.693 -5.312 -0L5 C37 C CH2 0 18.205 -9.027 -4.061 -0L5 C38 C CH2 0 16.782 -9.395 -3.772 -0L5 C39 C CH2 0 16.175 -8.616 -2.618 -0L5 C40 C CH2 0 16.700 -9.009 -1.260 -0L5 C41 C CH2 0 15.908 -8.451 -0.104 -0L5 C42 C CH2 0 16.049 -6.960 0.081 -0L5 C43 C CH2 0 15.370 -6.422 1.316 -0L5 C44 C CH2 0 15.503 -4.927 1.468 -0L5 C45 C CH2 0 14.821 -4.383 2.698 -0L5 O46 O OH1 0 14.953 -2.975 2.786 -0L5 N34 N NH1 0 19.066 -10.990 -5.212 -0L5 C33 C CH2 0 19.528 -11.828 -6.311 -0L5 C32 C CH2 0 18.400 -12.252 -7.229 -0L5 C31 C CH2 0 18.885 -13.018 -8.459 -0L5 C30 C CSP 0 19.302 -14.386 -8.129 -0L5 C29 C CSP 0 19.704 -15.469 -7.842 -0L5 C5 C CR6 0 20.268 -16.745 -7.494 -0L5 C6 C CR16 0 21.185 -17.357 -8.338 -0L5 N1 N NR6 0 21.751 -18.582 -8.018 -0L5 C2 C CR6 0 21.409 -19.259 -6.849 -0L5 O2 O O 0 21.880 -20.347 -6.537 -0L5 N3 N NR6 0 20.497 -18.620 -6.039 -0L5 C4 C CR6 0 19.894 -17.404 -6.271 -0L5 O4 O O 0 19.088 -16.956 -5.443 -0L5 "C1'" C CH1 0 22.729 -19.217 -8.956 -0L5 "O4'" O O2 0 23.597 -18.207 -9.462 -0L5 "C4'" C CH1 0 23.764 -18.394 -10.883 -0L5 "C3'" C CH1 0 22.453 -19.019 -11.342 -0L5 "O3'" O OH1 0 22.654 -19.804 -12.512 -0L5 "C2'" C CH2 0 22.076 -19.900 -10.158 -0L5 "C5'" C CH2 0 24.132 -17.088 -11.545 -0L5 "O5'" O O2 0 23.144 -16.075 -11.224 -0L5 PA P P 0 23.305 -14.615 -11.870 -0L5 O1A O OP -1 24.324 -13.842 -11.099 -0L5 O2A O O 0 23.484 -14.741 -13.347 -0L5 O3A O O2 0 21.857 -13.988 -11.581 -0L5 PB P P 0 20.399 -14.339 -12.142 -0L5 O1B O O 0 20.472 -14.448 -13.629 -0L5 O2B O OP -1 19.842 -15.472 -11.345 -0L5 O3B O O2 0 19.597 -13.005 -11.763 -0L5 PG P P 0 19.795 -11.452 -12.156 -0L5 O1G O O 0 18.468 -10.785 -11.888 -0L5 O3G O OP -1 20.897 -10.936 -11.264 -0L5 O2G O OP -1 20.171 -11.434 -13.617 -0L5 H1 H H 0 18.268 -8.054 -4.165 -0L5 H2 H H 0 18.763 -9.285 -3.296 -0L5 H3 H H 0 16.738 -10.352 -3.565 -0L5 H4 H H 0 16.245 -9.238 -4.576 -0L5 H5 H H 0 15.203 -8.745 -2.629 -0L5 H6 H H 0 16.349 -7.660 -2.758 -0L5 H7 H H 0 17.629 -8.703 -1.181 -0L5 H8 H H 0 16.703 -9.988 -1.195 -0L5 H9 H H 0 16.195 -8.898 0.720 -0L5 H10 H H 0 14.960 -8.661 -0.242 -0L5 H11 H H 0 15.675 -6.508 -0.705 -0L5 H12 H H 0 17.004 -6.738 0.125 -0L5 H13 H H 0 15.757 -6.859 2.105 -0L5 H14 H H 0 14.418 -6.656 1.281 -0L5 H15 H H 0 15.120 -4.491 0.678 -0L5 H16 H H 0 16.454 -4.694 1.507 -0L5 H17 H H 0 15.216 -4.795 3.496 -0L5 H18 H H 0 13.869 -4.618 2.672 -0L5 H19 H H 0 14.567 -2.711 3.491 -0L5 H20 H H 0 18.994 -11.361 -4.425 -0L5 H21 H H 0 19.960 -12.627 -5.940 -0L5 H22 H H 0 20.201 -11.337 -6.829 -0L5 H23 H H 0 17.913 -11.455 -7.525 -0L5 H24 H H 0 17.777 -12.819 -6.729 -0L5 H25 H H 0 19.644 -12.539 -8.858 -0L5 H26 H H 0 18.160 -13.054 -9.122 -0L5 H27 H H 0 21.436 -16.940 -9.136 -0L5 H28 H H 0 20.281 -19.048 -5.288 -0L5 H29 H H 0 23.279 -19.884 -8.464 -0L5 H30 H H 0 24.498 -19.036 -11.034 -0L5 H31 H H 0 21.766 -18.327 -11.498 -0L5 H32 H H 0 21.916 -20.156 -12.740 -0L5 H33 H H 0 21.101 -19.947 -10.049 -0L5 H34 H H 0 22.423 -20.812 -10.273 -0L5 H35 H H 0 24.174 -17.216 -12.525 -0L5 H36 H H 0 25.023 -16.797 -11.230 +0L5 O36 O36 O O 0 18.837 -8.880 -6.365 +0L5 C35 C35 C C 0 18.806 -9.569 -5.335 +0L5 C37 C37 C CH2 0 18.311 -8.977 -4.033 +0L5 C38 C38 C CH2 0 16.853 -9.341 -3.737 +0L5 C39 C39 C CH2 0 16.178 -8.518 -2.621 +0L5 C40 C40 C CH2 0 16.319 -9.035 -1.188 +0L5 C41 C41 C CH2 0 15.475 -8.346 -0.115 +0L5 C42 C42 C CH2 0 16.008 -7.030 0.453 +0L5 C43 C43 C CH2 0 15.144 -6.352 1.519 +0L5 C44 C44 C CH2 0 15.395 -4.857 1.715 +0L5 C45 C45 C CH2 0 14.602 -4.191 2.818 +0L5 O46 O46 O OH1 0 14.952 -2.824 2.956 +0L5 N34 N34 N NH1 0 19.167 -10.864 -5.334 +0L5 C33 C33 C CH2 0 19.550 -11.681 -6.481 +0L5 C32 C32 C CH2 0 18.343 -12.292 -7.180 +0L5 C31 C31 C CH2 0 18.679 -13.141 -8.406 +0L5 C30 C30 C CSP 0 19.246 -14.450 -8.074 +0L5 C29 C29 C CSP 0 19.721 -15.510 -7.804 +0L5 C5 C5 C CR6 0 20.314 -16.777 -7.490 +0L5 C6 C6 C CR16 0 21.262 -17.372 -8.316 +0L5 N1 N1 N NH0 0 21.829 -18.576 -8.007 +0L5 C2 C2 C CR6 0 21.467 -19.259 -6.855 +0L5 O2 O2 O O 0 21.939 -20.340 -6.538 +0L5 N3 N3 N NH1 0 20.529 -18.631 -6.073 +0L5 C4 C4 C CR6 0 19.920 -17.418 -6.316 +0L5 O4 O4 O O 0 19.092 -16.982 -5.517 +0L5 "C1'" C1* C CH1 0 22.845 -19.208 -8.909 +0L5 "O4'" O4* O O2 0 23.688 -18.192 -9.445 +0L5 "C4'" C4* C CH1 0 23.888 -18.408 -10.860 +0L5 "C3'" C3* C CH1 0 22.620 -19.134 -11.325 +0L5 "O3'" O3* O OH1 0 22.919 -19.961 -12.448 +0L5 "C2'" C2* C CH2 0 22.242 -19.965 -10.102 +0L5 "C5'" C5* C CH2 0 24.206 -17.099 -11.545 +0L5 "O5'" O5* O O2 0 23.158 -16.126 -11.290 +0L5 PA PA P P 0 23.346 -14.676 -11.938 +0L5 O1A O1A O OP -1 24.389 -13.933 -11.186 +0L5 O2A O2A O O 0 23.471 -14.781 -13.414 +0L5 O3A O3A O O2 0 21.914 -14.044 -11.607 +0L5 PB PB P P 0 20.434 -14.387 -12.116 +0L5 O1B O1B O O 0 20.454 -14.489 -13.591 +0L5 O2B O2B O OP -1 19.913 -15.512 -11.312 +0L5 O3B O3B O O2 0 19.640 -13.059 -11.703 +0L5 PG PG P P 0 19.787 -11.501 -12.122 +0L5 O1G O1G O O 0 18.446 -10.860 -11.823 +0L5 O3G O3G O OP -1 20.906 -10.942 -11.264 +0L5 O2G O2G O OP -1 20.124 -11.485 -13.600 +0L5 H1 H1 H H 0 18.399 -8.000 -4.077 +0L5 H2 H2 H H 0 18.877 -9.299 -3.299 +0L5 H3 H3 H H 0 16.810 -10.294 -3.498 +0L5 H4 H4 H H 0 16.330 -9.228 -4.560 +0L5 H5 H5 H H 0 15.220 -8.459 -2.831 +0L5 H6 H6 H H 0 16.529 -7.600 -2.651 +0L5 H7 H7 H H 0 17.266 -8.970 -0.931 +0L5 H8 H8 H H 0 16.090 -9.991 -1.184 +0L5 H9 H9 H H 0 14.579 -8.180 -0.484 +0L5 H10 H10 H H 0 15.361 -8.975 0.631 +0L5 H11 H11 H H 0 16.895 -7.199 0.840 +0L5 H12 H12 H H 0 16.134 -6.404 -0.295 +0L5 H13 H13 H H 0 14.197 -6.480 1.286 +0L5 H14 H14 H H 0 15.297 -6.811 2.374 +0L5 H15 H15 H H 0 16.349 -4.718 1.904 +0L5 H16 H16 H H 0 15.189 -4.392 0.874 +0L5 H17 H17 H H 0 13.645 -4.261 2.618 +0L5 H18 H18 H H 0 14.771 -4.655 3.665 +0L5 H19 H19 H H 0 14.497 -2.487 3.585 +0L5 H20 H20 H H 0 19.186 -11.287 -4.565 +0L5 H21 H21 H H 0 20.052 -11.127 -7.114 +0L5 H22 H22 H H 0 20.143 -12.398 -6.175 +0L5 H23 H23 H H 0 17.856 -12.851 -6.538 +0L5 H24 H24 H H 0 17.740 -11.569 -7.458 +0L5 H25 H25 H H 0 17.862 -13.281 -8.926 +0L5 H26 H26 H H 0 19.305 -12.654 -8.982 +0L5 H27 H27 H H 0 21.525 -16.933 -9.113 +0L5 H28 H28 H H 0 20.298 -19.058 -5.338 +0L5 H29 H29 H H 0 23.412 -19.833 -8.383 +0L5 H30 H30 H H 0 24.667 -19.010 -10.983 +0L5 H31 H31 H H 0 21.898 -18.490 -11.547 +0L5 H32 H32 H H 0 22.207 -20.263 -12.779 +0L5 H33 H33 H H 0 22.612 -20.859 -10.166 +0L5 H34 H34 H H 0 21.278 -20.032 -10.017 +0L5 H35 H35 H H 0 25.070 -16.753 -11.206 +0L5 H36 H36 H H 0 24.293 -17.248 -12.522 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0L5 O36 O(CCN) +0L5 C35 C(CCHH)(NCH)(O) +0L5 C37 C(CCHH)(CNO)(H)2 +0L5 C38 C(CCHH)2(H)2 +0L5 C39 C(CCHH)2(H)2 +0L5 C40 C(CCHH)2(H)2 +0L5 C41 C(CCHH)2(H)2 +0L5 C42 C(CCHH)2(H)2 +0L5 C43 C(CCHH)2(H)2 +0L5 C44 C(CCHH)(CHHO)(H)2 +0L5 C45 C(CCHH)(OH)(H)2 +0L5 O46 O(CCHH)(H) +0L5 N34 N(CCHH)(CCO)(H) +0L5 C33 C(CCHH)(NCH)(H)2 +0L5 C32 C(CCHH)(CHHN)(H)2 +0L5 C31 C(CCHH)(CC)(H)2 +0L5 C30 C(CC[6a])(CCHH) +0L5 C29 C(C[6a]C[6a]2)(CC) +0L5 C5 C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CC){1|C<3>,1|C<4>,1|H<1>} +0L5 C6 C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|O<1>} +0L5 N1 N[6a](C[5]C[5]O[5]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<2>,1|C<3>,2|C<4>,3|H<1>} +0L5 C2 C[6a](N[6a]C[6a]C[5])(N[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>} +0L5 O2 O(C[6a]N[6a]2) +0L5 N3 N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<2>,1|C<3>,1|C<4>} +0L5 C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +0L5 O4 O(C[6a]C[6a]N[6a]) +0L5 "C1'" C[5](N[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>} +0L5 "O4'" O[5](C[5]N[6a]C[5]H)(C[5]C[5]CH){1|O<2>,2|C<3>,3|H<1>} +0L5 "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>} +0L5 "C3'" C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +0L5 "O3'" O(C[5]C[5]2H)(H) +0L5 "C2'" C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(H)2{1|C<4>,1|H<1>,2|C<3>} +0L5 "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +0L5 "O5'" O(CC[5]HH)(PO3) +0L5 PA P(OC)(OP)(O)2 +0L5 O1A O(PO3) +0L5 O2A O(PO3) +0L5 O3A O(PO3)2 +0L5 PB P(OP)2(O)2 +0L5 O1B O(PO3) +0L5 O2B O(PO3) +0L5 O3B O(PO3)2 +0L5 PG P(OP)(O)3 +0L5 O1G O(PO3) +0L5 O3G O(PO3) +0L5 O2G O(PO3) +0L5 H1 H(CCCH) +0L5 H2 H(CCCH) +0L5 H3 H(CCCH) +0L5 H4 H(CCCH) +0L5 H5 H(CCCH) +0L5 H6 H(CCCH) +0L5 H7 H(CCCH) +0L5 H8 H(CCCH) +0L5 H9 H(CCCH) +0L5 H10 H(CCCH) +0L5 H11 H(CCCH) +0L5 H12 H(CCCH) +0L5 H13 H(CCCH) +0L5 H14 H(CCCH) +0L5 H15 H(CCCH) +0L5 H16 H(CCCH) +0L5 H17 H(CCHO) +0L5 H18 H(CCHO) +0L5 H19 H(OC) +0L5 H20 H(NCC) +0L5 H21 H(CCHN) +0L5 H22 H(CCHN) +0L5 H23 H(CCCH) +0L5 H24 H(CCCH) +0L5 H25 H(CCCH) +0L5 H26 H(CCCH) +0L5 H27 H(C[6a]C[6a]N[6a]) +0L5 H28 H(N[6a]C[6a]2) +0L5 H29 H(C[5]N[6a]C[5]O[5]) +0L5 H30 H(C[5]C[5]O[5]C) +0L5 H31 H(C[5]C[5]2O) +0L5 H32 H(OC[5]) +0L5 H33 H(C[5]C[5]2H) +0L5 H34 H(C[5]C[5]2H) +0L5 H35 H(CC[5]HO) +0L5 H36 H(CC[5]HO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0L5 PG O1G DOUBLE n 1.509 0.0200 1.509 0.0200 -0L5 PG O2G SINGLE n 1.509 0.0200 1.509 0.0200 -0L5 PG O3G SINGLE n 1.509 0.0200 1.509 0.0200 -0L5 O3B PG SINGLE n 1.614 0.0178 1.614 0.0178 -0L5 PB O1B DOUBLE n 1.493 0.0157 1.493 0.0157 -0L5 PA O2A DOUBLE n 1.493 0.0122 1.493 0.0122 -0L5 PB O3B SINGLE n 1.601 0.0114 1.601 0.0114 -0L5 PB O2B SINGLE n 1.493 0.0157 1.493 0.0157 -0L5 O3A PB SINGLE n 1.601 0.0114 1.601 0.0114 -0L5 PA O3A SINGLE n 1.604 0.0133 1.604 0.0133 -0L5 "O5'" PA SINGLE n 1.604 0.0133 1.604 0.0133 -0L5 PA O1A SINGLE n 1.493 0.0122 1.493 0.0122 -0L5 "C5'" "O5'" SINGLE n 1.450 0.0166 1.450 0.0166 -0L5 "C4'" "C5'" SINGLE n 1.509 0.0100 1.509 0.0100 -0L5 "C3'" "O3'" SINGLE n 1.424 0.0100 1.424 0.0100 -0L5 "C4'" "C3'" SINGLE n 1.526 0.0115 1.526 0.0115 -0L5 "O4'" "C4'" SINGLE n 1.445 0.0100 1.445 0.0100 -0L5 "C3'" "C2'" SINGLE n 1.522 0.0100 1.522 0.0100 -0L5 "C1'" "O4'" SINGLE n 1.422 0.0100 1.422 0.0100 -0L5 "C1'" "C2'" SINGLE n 1.523 0.0130 1.523 0.0130 -0L5 N1 "C1'" SINGLE n 1.476 0.0163 1.476 0.0163 -0L5 C6 N1 SINGLE y 1.378 0.0100 1.378 0.0100 -0L5 C5 C6 DOUBLE y 1.385 0.0118 1.385 0.0118 -0L5 C31 C30 SINGLE n 1.468 0.0104 1.468 0.0104 -0L5 C32 C31 SINGLE n 1.527 0.0100 1.527 0.0100 -0L5 N1 C2 SINGLE y 1.381 0.0100 1.381 0.0100 -0L5 C30 C29 TRIPLE n 1.190 0.0100 1.190 0.0100 -0L5 C29 C5 SINGLE n 1.438 0.0113 1.438 0.0113 -0L5 C5 C4 SINGLE y 1.439 0.0100 1.439 0.0100 -0L5 C33 C32 SINGLE n 1.515 0.0163 1.515 0.0163 -0L5 C2 O2 DOUBLE n 1.224 0.0111 1.224 0.0111 -0L5 C2 N3 SINGLE y 1.373 0.0100 1.373 0.0100 -0L5 N34 C33 SINGLE n 1.456 0.0109 1.456 0.0109 -0L5 N3 C4 SINGLE y 1.376 0.0151 1.376 0.0151 -0L5 C4 O4 DOUBLE n 1.239 0.0100 1.239 0.0100 -0L5 O36 C35 DOUBLE n 1.229 0.0102 1.229 0.0102 -0L5 C35 N34 SINGLE n 1.337 0.0118 1.337 0.0118 -0L5 C35 C37 SINGLE n 1.514 0.0100 1.514 0.0100 -0L5 C37 C38 SINGLE n 1.497 0.0200 1.497 0.0200 -0L5 C38 C39 SINGLE n 1.519 0.0164 1.519 0.0164 -0L5 C45 O46 SINGLE n 1.417 0.0200 1.417 0.0200 -0L5 C39 C40 SINGLE n 1.509 0.0200 1.509 0.0200 -0L5 C44 C45 SINGLE n 1.508 0.0200 1.508 0.0200 -0L5 C43 C44 SINGLE n 1.509 0.0200 1.509 0.0200 -0L5 C42 C43 SINGLE n 1.509 0.0200 1.509 0.0200 -0L5 C41 C42 SINGLE n 1.509 0.0200 1.509 0.0200 -0L5 C40 C41 SINGLE n 1.509 0.0200 1.509 0.0200 -0L5 C37 H1 SINGLE n 1.089 0.0100 0.981 0.0185 -0L5 C37 H2 SINGLE n 1.089 0.0100 0.981 0.0185 -0L5 C38 H3 SINGLE n 1.089 0.0100 0.980 0.0160 -0L5 C38 H4 SINGLE n 1.089 0.0100 0.980 0.0160 -0L5 C39 H5 SINGLE n 1.089 0.0100 0.981 0.0163 -0L5 C39 H6 SINGLE n 1.089 0.0100 0.981 0.0163 -0L5 C40 H7 SINGLE n 1.089 0.0100 0.981 0.0163 -0L5 C40 H8 SINGLE n 1.089 0.0100 0.981 0.0163 -0L5 C41 H9 SINGLE n 1.089 0.0100 0.981 0.0163 -0L5 C41 H10 SINGLE n 1.089 0.0100 0.981 0.0163 -0L5 C42 H11 SINGLE n 1.089 0.0100 0.981 0.0163 -0L5 C42 H12 SINGLE n 1.089 0.0100 0.981 0.0163 -0L5 C43 H13 SINGLE n 1.089 0.0100 0.981 0.0163 -0L5 C43 H14 SINGLE n 1.089 0.0100 0.981 0.0163 -0L5 C44 H15 SINGLE n 1.089 0.0100 0.980 0.0166 -0L5 C44 H16 SINGLE n 1.089 0.0100 0.980 0.0166 -0L5 C45 H17 SINGLE n 1.089 0.0100 0.981 0.0174 -0L5 C45 H18 SINGLE n 1.089 0.0100 0.981 0.0174 -0L5 O46 H19 SINGLE n 0.970 0.0120 0.846 0.0200 -0L5 N34 H20 SINGLE n 1.016 0.0100 0.872 0.0200 -0L5 C33 H21 SINGLE n 1.089 0.0100 0.981 0.0152 -0L5 C33 H22 SINGLE n 1.089 0.0100 0.981 0.0152 -0L5 C32 H23 SINGLE n 1.089 0.0100 0.980 0.0150 -0L5 C32 H24 SINGLE n 1.089 0.0100 0.980 0.0150 -0L5 C31 H25 SINGLE n 1.089 0.0100 0.983 0.0183 -0L5 C31 H26 SINGLE n 1.089 0.0100 0.983 0.0183 -0L5 C6 H27 SINGLE n 1.082 0.0130 0.935 0.0116 -0L5 N3 H28 SINGLE n 1.016 0.0100 0.889 0.0200 -0L5 "C1'" H29 SINGLE n 1.089 0.0100 0.996 0.0200 -0L5 "C4'" H30 SINGLE n 1.089 0.0100 0.987 0.0170 -0L5 "C3'" H31 SINGLE n 1.089 0.0100 0.988 0.0189 -0L5 "O3'" H32 SINGLE n 0.970 0.0120 0.849 0.0200 -0L5 "C2'" H33 SINGLE n 1.089 0.0100 0.982 0.0200 -0L5 "C2'" H34 SINGLE n 1.089 0.0100 0.982 0.0200 -0L5 "C5'" H35 SINGLE n 1.089 0.0100 0.989 0.0200 -0L5 "C5'" H36 SINGLE n 1.089 0.0100 0.989 0.0200 +0L5 PG O1G DOUBLE n 1.516 0.0200 1.516 0.0200 +0L5 PG O2G SINGLE n 1.516 0.0200 1.516 0.0200 +0L5 PG O3G SINGLE n 1.516 0.0200 1.516 0.0200 +0L5 O3B PG SINGLE n 1.620 0.0143 1.620 0.0143 +0L5 PB O1B DOUBLE n 1.478 0.0100 1.478 0.0100 +0L5 PA O2A DOUBLE n 1.485 0.0100 1.485 0.0100 +0L5 PB O3B SINGLE n 1.601 0.0108 1.601 0.0108 +0L5 PB O2B SINGLE n 1.478 0.0100 1.478 0.0100 +0L5 O3A PB SINGLE n 1.602 0.0126 1.602 0.0126 +0L5 PA O3A SINGLE n 1.600 0.0185 1.600 0.0185 +0L5 "O5'" PA SINGLE n 1.598 0.0100 1.598 0.0100 +0L5 PA O1A SINGLE n 1.485 0.0100 1.485 0.0100 +0L5 "C5'" "O5'" SINGLE n 1.445 0.0200 1.445 0.0200 +0L5 "C4'" "C5'" SINGLE n 1.507 0.0100 1.507 0.0100 +0L5 "C3'" "O3'" SINGLE n 1.425 0.0128 1.425 0.0128 +0L5 "C4'" "C3'" SINGLE n 1.530 0.0119 1.530 0.0119 +0L5 "O4'" "C4'" SINGLE n 1.445 0.0100 1.445 0.0100 +0L5 "C3'" "C2'" SINGLE n 1.523 0.0101 1.523 0.0101 +0L5 "C1'" "O4'" SINGLE n 1.422 0.0100 1.422 0.0100 +0L5 "C1'" "C2'" SINGLE n 1.532 0.0100 1.532 0.0100 +0L5 N1 "C1'" SINGLE n 1.478 0.0148 1.478 0.0148 +0L5 C6 N1 SINGLE y 1.360 0.0100 1.360 0.0100 +0L5 C5 C6 DOUBLE y 1.392 0.0151 1.392 0.0151 +0L5 C31 C30 SINGLE n 1.464 0.0100 1.464 0.0100 +0L5 C32 C31 SINGLE n 1.526 0.0100 1.526 0.0100 +0L5 N1 C2 SINGLE y 1.381 0.0100 1.381 0.0100 +0L5 C30 C29 TRIPLE n 1.193 0.0100 1.193 0.0100 +0L5 C29 C5 SINGLE n 1.434 0.0100 1.434 0.0100 +0L5 C5 C4 SINGLE y 1.400 0.0148 1.400 0.0148 +0L5 C33 C32 SINGLE n 1.514 0.0177 1.514 0.0177 +0L5 C2 O2 DOUBLE n 1.221 0.0100 1.221 0.0100 +0L5 C2 N3 SINGLE y 1.374 0.0100 1.374 0.0100 +0L5 N34 C33 SINGLE n 1.456 0.0106 1.456 0.0106 +0L5 N3 C4 SINGLE y 1.381 0.0100 1.381 0.0100 +0L5 C4 O4 DOUBLE n 1.231 0.0101 1.231 0.0101 +0L5 O36 C35 DOUBLE n 1.234 0.0183 1.234 0.0183 +0L5 C35 N34 SINGLE n 1.338 0.0100 1.338 0.0100 +0L5 C35 C37 SINGLE n 1.510 0.0100 1.510 0.0100 +0L5 C37 C38 SINGLE n 1.517 0.0200 1.517 0.0200 +0L5 C38 C39 SINGLE n 1.521 0.0200 1.521 0.0200 +0L5 C45 O46 SINGLE n 1.418 0.0127 1.418 0.0127 +0L5 C39 C40 SINGLE n 1.523 0.0122 1.523 0.0122 +0L5 C44 C45 SINGLE n 1.507 0.0200 1.507 0.0200 +0L5 C43 C44 SINGLE n 1.523 0.0122 1.523 0.0122 +0L5 C42 C43 SINGLE n 1.523 0.0122 1.523 0.0122 +0L5 C41 C42 SINGLE n 1.523 0.0122 1.523 0.0122 +0L5 C40 C41 SINGLE n 1.523 0.0122 1.523 0.0122 +0L5 C37 H1 SINGLE n 1.092 0.0100 0.981 0.0172 +0L5 C37 H2 SINGLE n 1.092 0.0100 0.981 0.0172 +0L5 C38 H3 SINGLE n 1.092 0.0100 0.982 0.0161 +0L5 C38 H4 SINGLE n 1.092 0.0100 0.982 0.0161 +0L5 C39 H5 SINGLE n 1.092 0.0100 0.982 0.0163 +0L5 C39 H6 SINGLE n 1.092 0.0100 0.982 0.0163 +0L5 C40 H7 SINGLE n 1.092 0.0100 0.982 0.0163 +0L5 C40 H8 SINGLE n 1.092 0.0100 0.982 0.0163 +0L5 C41 H9 SINGLE n 1.092 0.0100 0.982 0.0163 +0L5 C41 H10 SINGLE n 1.092 0.0100 0.982 0.0163 +0L5 C42 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +0L5 C42 H12 SINGLE n 1.092 0.0100 0.982 0.0163 +0L5 C43 H13 SINGLE n 1.092 0.0100 0.982 0.0163 +0L5 C43 H14 SINGLE n 1.092 0.0100 0.982 0.0163 +0L5 C44 H15 SINGLE n 1.092 0.0100 0.982 0.0163 +0L5 C44 H16 SINGLE n 1.092 0.0100 0.982 0.0163 +0L5 C45 H17 SINGLE n 1.092 0.0100 0.980 0.0132 +0L5 C45 H18 SINGLE n 1.092 0.0100 0.980 0.0132 +0L5 O46 H19 SINGLE n 0.972 0.0180 0.846 0.0200 +0L5 N34 H20 SINGLE n 1.013 0.0120 0.874 0.0200 +0L5 C33 H21 SINGLE n 1.092 0.0100 0.979 0.0175 +0L5 C33 H22 SINGLE n 1.092 0.0100 0.979 0.0175 +0L5 C32 H23 SINGLE n 1.092 0.0100 0.981 0.0154 +0L5 C32 H24 SINGLE n 1.092 0.0100 0.981 0.0154 +0L5 C31 H25 SINGLE n 1.092 0.0100 0.979 0.0200 +0L5 C31 H26 SINGLE n 1.092 0.0100 0.979 0.0200 +0L5 C6 H27 SINGLE n 1.085 0.0150 0.949 0.0200 +0L5 N3 H28 SINGLE n 1.013 0.0120 0.881 0.0200 +0L5 "C1'" H29 SINGLE n 1.092 0.0100 0.996 0.0200 +0L5 "C4'" H30 SINGLE n 1.092 0.0100 0.990 0.0200 +0L5 "C3'" H31 SINGLE n 1.092 0.0100 0.991 0.0181 +0L5 "O3'" H32 SINGLE n 0.972 0.0180 0.839 0.0200 +0L5 "C2'" H33 SINGLE n 1.092 0.0100 0.970 0.0100 +0L5 "C2'" H34 SINGLE n 1.092 0.0100 0.970 0.0100 +0L5 "C5'" H35 SINGLE n 1.092 0.0100 0.991 0.0200 +0L5 "C5'" H36 SINGLE n 1.092 0.0100 0.991 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -203,158 +291,159 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0L5 O36 C35 N34 121.647 1.50 -0L5 O36 C35 C37 121.774 1.50 -0L5 N34 C35 C37 116.579 1.50 -0L5 C35 C37 C38 112.836 1.50 -0L5 C35 C37 H1 108.930 1.50 -0L5 C35 C37 H2 108.930 1.50 -0L5 C38 C37 H1 108.897 1.50 -0L5 C38 C37 H2 108.897 1.50 -0L5 H1 C37 H2 107.846 1.50 -0L5 C37 C38 C39 113.472 1.51 -0L5 C37 C38 H3 108.795 1.50 -0L5 C37 C38 H4 108.795 1.50 -0L5 C39 C38 H3 108.698 1.50 -0L5 C39 C38 H4 108.698 1.50 -0L5 H3 C38 H4 107.646 1.50 -0L5 C38 C39 C40 114.243 1.69 -0L5 C38 C39 H5 108.698 1.50 -0L5 C38 C39 H6 108.698 1.50 -0L5 C40 C39 H5 108.698 1.50 -0L5 C40 C39 H6 108.698 1.50 -0L5 H5 C39 H6 107.646 1.50 -0L5 C39 C40 C41 114.243 1.69 -0L5 C39 C40 H7 108.698 1.50 -0L5 C39 C40 H8 108.698 1.50 -0L5 C41 C40 H7 108.698 1.50 -0L5 C41 C40 H8 108.698 1.50 -0L5 H7 C40 H8 107.646 1.50 -0L5 C42 C41 C40 114.243 1.69 -0L5 C42 C41 H9 108.698 1.50 -0L5 C42 C41 H10 108.698 1.50 -0L5 C40 C41 H9 108.698 1.50 -0L5 C40 C41 H10 108.698 1.50 -0L5 H9 C41 H10 107.646 1.50 -0L5 C43 C42 C41 114.243 1.69 -0L5 C43 C42 H11 108.698 1.50 -0L5 C43 C42 H12 108.698 1.50 -0L5 C41 C42 H11 108.698 1.50 -0L5 C41 C42 H12 108.698 1.50 -0L5 H11 C42 H12 107.646 1.50 -0L5 C44 C43 C42 113.259 1.53 -0L5 C44 C43 H13 108.902 1.50 -0L5 C44 C43 H14 108.902 1.50 -0L5 C42 C43 H13 108.698 1.50 -0L5 C42 C43 H14 108.698 1.50 -0L5 H13 C43 H14 107.646 1.50 -0L5 C45 C44 C43 113.583 1.50 -0L5 C45 C44 H15 108.717 1.50 -0L5 C45 C44 H16 108.717 1.50 -0L5 C43 C44 H15 108.944 1.50 -0L5 C43 C44 H16 108.944 1.50 -0L5 H15 C44 H16 107.788 1.50 -0L5 O46 C45 C44 111.456 3.00 -0L5 O46 C45 H17 109.258 1.50 -0L5 O46 C45 H18 109.258 1.50 -0L5 C44 C45 H17 109.269 1.50 -0L5 C44 C45 H18 109.269 1.50 -0L5 H17 C45 H18 108.120 1.50 -0L5 C45 O46 H19 108.576 2.78 -0L5 C33 N34 C35 124.480 2.27 -0L5 C33 N34 H20 118.241 1.90 -0L5 C35 N34 H20 117.279 2.10 -0L5 C32 C33 N34 112.624 1.50 -0L5 C32 C33 H21 109.197 1.51 -0L5 C32 C33 H22 109.197 1.51 -0L5 N34 C33 H21 108.979 1.50 -0L5 N34 C33 H22 108.979 1.50 -0L5 H21 C33 H22 107.877 1.50 -0L5 C31 C32 C33 112.881 1.50 -0L5 C31 C32 H23 108.773 1.50 -0L5 C31 C32 H24 108.773 1.50 -0L5 C33 C32 H23 108.956 1.50 -0L5 C33 C32 H24 108.956 1.50 -0L5 H23 C32 H24 107.927 1.57 -0L5 C30 C31 C32 111.839 1.50 -0L5 C30 C31 H25 107.904 3.00 -0L5 C30 C31 H26 107.904 3.00 -0L5 C32 C31 H25 108.846 1.50 -0L5 C32 C31 H26 108.846 1.50 -0L5 H25 C31 H26 107.879 1.85 -0L5 C31 C30 C29 176.729 1.94 -0L5 C30 C29 C5 177.148 2.11 -0L5 C6 C5 C29 120.070 1.50 -0L5 C6 C5 C4 119.860 1.50 -0L5 C29 C5 C4 120.070 1.50 -0L5 N1 C6 C5 119.516 3.00 -0L5 N1 C6 H27 119.319 1.56 -0L5 C5 C6 H27 121.165 1.50 -0L5 "C1'" N1 C6 120.542 1.50 -0L5 "C1'" N1 C2 118.315 1.50 -0L5 C6 N1 C2 121.143 1.50 -0L5 N1 C2 O2 122.923 1.50 -0L5 N1 C2 N3 114.685 1.50 -0L5 O2 C2 N3 122.392 1.50 -0L5 C2 N3 C4 127.005 1.50 -0L5 C2 N3 H28 115.634 1.79 -0L5 C4 N3 H28 117.361 1.81 -0L5 C5 C4 N3 117.790 2.25 -0L5 C5 C4 O4 123.755 1.50 -0L5 N3 C4 O4 118.455 1.50 -0L5 "O4'" "C1'" "C2'" 106.308 1.50 -0L5 "O4'" "C1'" N1 107.584 1.50 -0L5 "O4'" "C1'" H29 109.550 1.50 -0L5 "C2'" "C1'" N1 114.268 1.50 -0L5 "C2'" "C1'" H29 109.741 1.50 -0L5 N1 "C1'" H29 109.342 1.50 -0L5 "C4'" "O4'" "C1'" 109.692 1.50 -0L5 "C5'" "C4'" "C3'" 114.866 1.63 -0L5 "C5'" "C4'" "O4'" 109.615 1.50 -0L5 "C5'" "C4'" H30 108.268 1.50 -0L5 "C3'" "C4'" "O4'" 105.770 1.50 -0L5 "C3'" "C4'" H30 109.069 1.50 -0L5 "O4'" "C4'" H30 108.698 1.50 -0L5 "O3'" "C3'" "C4'" 110.527 2.37 -0L5 "O3'" "C3'" "C2'" 110.636 2.59 -0L5 "O3'" "C3'" H31 110.713 1.50 -0L5 "C4'" "C3'" "C2'" 102.800 1.50 -0L5 "C4'" "C3'" H31 110.775 1.50 -0L5 "C2'" "C3'" H31 110.862 1.50 -0L5 "C3'" "O3'" H32 109.026 2.38 -0L5 "C3'" "C2'" "C1'" 102.834 1.50 -0L5 "C3'" "C2'" H33 111.310 1.50 -0L5 "C3'" "C2'" H34 111.310 1.50 -0L5 "C1'" "C2'" H33 111.187 1.50 -0L5 "C1'" "C2'" H34 111.187 1.50 -0L5 H33 "C2'" H34 108.952 1.50 -0L5 "O5'" "C5'" "C4'" 109.342 1.50 -0L5 "O5'" "C5'" H35 109.845 1.50 -0L5 "O5'" "C5'" H36 109.845 1.50 -0L5 "C4'" "C5'" H35 109.624 1.50 -0L5 "C4'" "C5'" H36 109.624 1.50 -0L5 H35 "C5'" H36 108.472 1.50 -0L5 PA "O5'" "C5'" 118.553 2.41 -0L5 O2A PA O3A 108.816 2.14 -0L5 O2A PA "O5'" 109.410 1.50 -0L5 O2A PA O1A 118.411 2.35 -0L5 O3A PA "O5'" 101.065 1.97 -0L5 O3A PA O1A 108.816 2.14 -0L5 "O5'" PA O1A 109.410 1.50 -0L5 PB O3A PA 132.542 3.00 -0L5 O1B PB O3B 108.678 2.29 -0L5 O1B PB O2B 119.630 1.50 -0L5 O1B PB O3A 108.678 2.29 -0L5 O3B PB O2B 108.678 2.29 -0L5 O3B PB O3A 100.890 2.10 -0L5 O2B PB O3A 108.678 2.29 -0L5 PG O3B PB 132.584 3.00 -0L5 O1G PG O2G 112.716 1.50 -0L5 O1G PG O3G 112.716 1.50 -0L5 O1G PG O3B 105.965 2.38 -0L5 O2G PG O3G 112.716 1.50 -0L5 O2G PG O3B 105.965 2.38 -0L5 O3G PG O3B 105.965 2.38 +0L5 O36 C35 N34 121.672 1.50 +0L5 O36 C35 C37 121.605 1.50 +0L5 N34 C35 C37 116.724 2.00 +0L5 C35 C37 C38 112.779 1.69 +0L5 C35 C37 H1 108.933 1.50 +0L5 C35 C37 H2 108.933 1.50 +0L5 C38 C37 H1 108.951 1.50 +0L5 C38 C37 H2 108.951 1.50 +0L5 H1 C37 H2 107.827 1.56 +0L5 C37 C38 C39 113.359 1.65 +0L5 C37 C38 H3 108.843 1.50 +0L5 C37 C38 H4 108.843 1.50 +0L5 C39 C38 H3 108.648 1.50 +0L5 C39 C38 H4 108.648 1.50 +0L5 H3 C38 H4 107.566 1.82 +0L5 C38 C39 C40 114.444 3.00 +0L5 C38 C39 H5 108.648 1.50 +0L5 C38 C39 H6 108.648 1.50 +0L5 C40 C39 H5 108.648 1.50 +0L5 C40 C39 H6 108.648 1.50 +0L5 H5 C39 H6 107.566 1.82 +0L5 C39 C40 C41 114.444 3.00 +0L5 C39 C40 H7 108.648 1.50 +0L5 C39 C40 H8 108.648 1.50 +0L5 C41 C40 H7 108.648 1.50 +0L5 C41 C40 H8 108.648 1.50 +0L5 H7 C40 H8 107.566 1.82 +0L5 C42 C41 C40 114.444 3.00 +0L5 C42 C41 H9 108.648 1.50 +0L5 C42 C41 H10 108.648 1.50 +0L5 C40 C41 H9 108.648 1.50 +0L5 C40 C41 H10 108.648 1.50 +0L5 H9 C41 H10 107.566 1.82 +0L5 C43 C42 C41 114.444 3.00 +0L5 C43 C42 H11 108.648 1.50 +0L5 C43 C42 H12 108.648 1.50 +0L5 C41 C42 H11 108.648 1.50 +0L5 C41 C42 H12 108.648 1.50 +0L5 H11 C42 H12 107.566 1.82 +0L5 C44 C43 C42 113.373 3.00 +0L5 C44 C43 H13 108.850 1.50 +0L5 C44 C43 H14 108.850 1.50 +0L5 C42 C43 H13 108.648 1.50 +0L5 C42 C43 H14 108.648 1.50 +0L5 H13 C43 H14 107.566 1.82 +0L5 C45 C44 C43 114.125 3.00 +0L5 C45 C44 H15 108.544 2.13 +0L5 C45 C44 H16 108.544 2.13 +0L5 C43 C44 H15 108.918 1.50 +0L5 C43 C44 H16 108.918 1.50 +0L5 H15 C44 H16 107.780 1.50 +0L5 O46 C45 C44 111.591 3.00 +0L5 O46 C45 H17 109.258 1.50 +0L5 O46 C45 H18 109.258 1.50 +0L5 C44 C45 H17 109.203 1.50 +0L5 C44 C45 H18 109.203 1.50 +0L5 H17 C45 H18 108.018 1.50 +0L5 C45 O46 H19 108.921 3.00 +0L5 C33 N34 C35 124.354 3.00 +0L5 C33 N34 H20 118.140 3.00 +0L5 C35 N34 H20 117.506 3.00 +0L5 C32 C33 N34 112.594 1.78 +0L5 C32 C33 H21 109.172 2.35 +0L5 C32 C33 H22 109.172 2.35 +0L5 N34 C33 H21 108.989 1.50 +0L5 N34 C33 H22 108.989 1.50 +0L5 H21 C33 H22 107.932 1.94 +0L5 C31 C32 C33 112.759 1.81 +0L5 C31 C32 H23 108.912 1.87 +0L5 C31 C32 H24 108.912 1.87 +0L5 C33 C32 H23 108.991 1.50 +0L5 C33 C32 H24 108.991 1.50 +0L5 H23 C32 H24 107.958 2.23 +0L5 C30 C31 C32 113.100 1.92 +0L5 C30 C31 H25 108.951 3.00 +0L5 C30 C31 H26 108.951 3.00 +0L5 C32 C31 H25 108.972 1.90 +0L5 C32 C31 H26 108.972 1.90 +0L5 H25 C31 H26 107.484 3.00 +0L5 C31 C30 C29 180.000 3.00 +0L5 C30 C29 C5 180.000 3.00 +0L5 C6 C5 C29 122.105 1.50 +0L5 C6 C5 C4 119.880 1.78 +0L5 C29 C5 C4 118.015 1.50 +0L5 N1 C6 C5 121.039 1.50 +0L5 N1 C6 H27 118.907 1.83 +0L5 C5 C6 H27 120.054 1.50 +0L5 "C1'" N1 C6 120.787 1.69 +0L5 "C1'" N1 C2 117.925 1.50 +0L5 C6 N1 C2 121.289 1.50 +0L5 N1 C2 O2 123.015 1.50 +0L5 N1 C2 N3 114.617 1.50 +0L5 O2 C2 N3 122.367 1.50 +0L5 C2 N3 C4 127.135 1.50 +0L5 C2 N3 H28 115.603 3.00 +0L5 C4 N3 H28 117.262 3.00 +0L5 C5 C4 N3 116.040 1.50 +0L5 C5 C4 O4 124.666 1.50 +0L5 N3 C4 O4 119.294 1.50 +0L5 "O4'" "C1'" "C2'" 106.263 1.50 +0L5 "O4'" "C1'" N1 107.769 1.50 +0L5 "O4'" "C1'" H29 109.467 1.50 +0L5 "C2'" "C1'" N1 114.169 1.50 +0L5 "C2'" "C1'" H29 109.883 1.50 +0L5 N1 "C1'" H29 109.124 1.71 +0L5 "C4'" "O4'" "C1'" 109.881 1.50 +0L5 "C5'" "C4'" "C3'" 113.954 2.40 +0L5 "C5'" "C4'" "O4'" 110.351 1.93 +0L5 "C5'" "C4'" H30 108.351 1.59 +0L5 "C3'" "C4'" "O4'" 105.546 1.50 +0L5 "C3'" "C4'" H30 109.033 1.50 +0L5 "O4'" "C4'" H30 108.778 1.50 +0L5 "O3'" "C3'" "C4'" 110.611 3.00 +0L5 "O3'" "C3'" "C2'" 110.452 3.00 +0L5 "O3'" "C3'" H31 110.786 1.88 +0L5 "C4'" "C3'" "C2'" 102.581 1.50 +0L5 "C4'" "C3'" H31 110.734 1.65 +0L5 "C2'" "C3'" H31 110.938 1.50 +0L5 "C3'" "O3'" H32 108.690 3.00 +0L5 "C3'" "C2'" "C1'" 102.658 2.13 +0L5 "C3'" "C2'" H33 111.287 1.86 +0L5 "C3'" "C2'" H34 111.287 1.86 +0L5 "C1'" "C2'" H33 111.181 1.50 +0L5 "C1'" "C2'" H34 111.181 1.50 +0L5 H33 "C2'" H34 109.095 1.50 +0L5 "O5'" "C5'" "C4'" 109.454 1.61 +0L5 "O5'" "C5'" H35 109.882 1.50 +0L5 "O5'" "C5'" H36 109.882 1.50 +0L5 "C4'" "C5'" H35 109.589 1.50 +0L5 "C4'" "C5'" H36 109.589 1.50 +0L5 H35 "C5'" H36 108.471 1.50 +0L5 PA "O5'" "C5'" 116.362 1.50 +0L5 O2A PA O3A 109.053 3.00 +0L5 O2A PA "O5'" 109.340 2.31 +0L5 O2A PA O1A 118.805 3.00 +0L5 O3A PA "O5'" 100.137 3.00 +0L5 O3A PA O1A 109.053 3.00 +0L5 "O5'" PA O1A 109.340 2.31 +0L5 PB O3A PA 133.108 3.00 +0L5 O1B PB O3B 108.634 3.00 +0L5 O1B PB O2B 119.776 1.50 +0L5 O1B PB O3A 108.634 3.00 +0L5 O3B PB O2B 108.634 3.00 +0L5 O3B PB O3A 100.990 3.00 +0L5 O2B PB O3A 108.634 3.00 +0L5 PG O3B PB 132.613 3.00 +0L5 O1G PG O2G 112.609 3.00 +0L5 O1G PG O3G 112.609 3.00 +0L5 O1G PG O3B 106.004 3.00 +0L5 O2G PG O3G 112.609 3.00 +0L5 O2G PG O3B 106.004 3.00 +0L5 O3G PG O3B 106.004 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -365,43 +454,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0L5 sp3_sp3_103 C44 C45 O46 H19 180.000 10.0 3 -0L5 sp2_sp3_8 C35 N34 C33 C32 120.000 10.0 6 -0L5 sp3_sp3_76 C31 C32 C33 N34 180.000 10.0 3 -0L5 sp3_sp3_67 C30 C31 C32 C33 180.000 10.0 3 -0L5 sp3_sp3_64 C29 C30 C31 C32 180.000 10.0 3 -0L5 other_tor_1 C5 C29 C30 C31 180.000 10.0 1 -0L5 other_tor_2 C30 C29 C5 C6 90.000 10.0 1 -0L5 const_sp2_sp2_3 C29 C5 C6 N1 180.000 5.0 2 -0L5 const_24 O4 C4 C5 C29 0.000 10.0 2 -0L5 const_sp2_sp2_6 C5 C6 N1 "C1'" 180.000 5.0 2 -0L5 sp2_sp2_3 O36 C35 N34 C33 0.000 5.0 2 -0L5 sp2_sp3_14 O36 C35 C37 C38 120.000 10.0 6 -0L5 const_12 O2 C2 N1 "C1'" 0.000 10.0 2 -0L5 sp2_sp3_1 C6 N1 "C1'" "O4'" 150.000 10.0 6 -0L5 const_15 O2 C2 N3 C4 180.000 10.0 2 -0L5 const_19 O4 C4 N3 C2 180.000 10.0 2 -0L5 sp3_sp3_1 "C2'" "C1'" "O4'" "C4'" 60.000 10.0 3 -0L5 sp3_sp3_55 "O4'" "C1'" "C2'" "C3'" 180.000 10.0 3 -0L5 sp3_sp3_5 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 -0L5 sp3_sp3_11 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 -0L5 sp3_sp3_43 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 -0L5 sp3_sp3_52 "C4'" "C3'" "O3'" H32 180.000 10.0 3 -0L5 sp3_sp3_17 "C1'" "C2'" "C3'" "O3'" 60.000 10.0 3 -0L5 sp3_sp3_85 C35 C37 C38 C39 180.000 10.0 3 -0L5 sp3_sp3_40 "C4'" "C5'" "O5'" PA 180.000 10.0 3 -0L5 sp3_sp3_39 "C5'" "O5'" PA O2A 60.000 10.0 3 -0L5 sp3_sp3_36 PB O3A PA O2A 60.000 10.0 3 -0L5 sp3_sp3_33 PA O3A PB O1B 60.000 10.0 3 -0L5 sp3_sp3_30 PG O3B PB O1B 60.000 10.0 3 -0L5 sp3_sp3_94 C37 C38 C39 C40 180.000 10.0 3 -0L5 sp3_sp3_27 PB O3B PG O1G 60.000 10.0 3 -0L5 sp3_sp3_106 C38 C39 C40 C41 180.000 10.0 3 -0L5 sp3_sp3_151 C39 C40 C41 C42 180.000 10.0 3 -0L5 sp3_sp3_142 C40 C41 C42 C43 180.000 10.0 3 -0L5 sp3_sp3_133 C41 C42 C43 C44 180.000 10.0 3 -0L5 sp3_sp3_124 C42 C43 C44 C45 180.000 10.0 3 -0L5 sp3_sp3_115 C43 C44 C45 O46 180.000 10.0 3 +0L5 sp3_sp3_1 C44 C45 O46 H19 180.000 10.0 3 +0L5 sp2_sp3_1 C35 N34 C33 C32 120.000 20.0 6 +0L5 sp3_sp3_2 C31 C32 C33 N34 180.000 10.0 3 +0L5 sp3_sp3_3 C30 C31 C32 C33 180.000 10.0 3 +0L5 const_0 C29 C5 C6 N1 180.000 0.0 1 +0L5 const_1 O4 C4 C5 C29 0.000 0.0 1 +0L5 const_2 C5 C6 N1 "C1'" 180.000 0.0 1 +0L5 sp2_sp2_1 O36 C35 N34 C33 0.000 5.0 2 +0L5 sp2_sp3_2 O36 C35 C37 C38 120.000 20.0 6 +0L5 const_3 O2 C2 N1 "C1'" 0.000 0.0 1 +0L5 sp2_sp3_3 C6 N1 "C1'" "O4'" 150.000 20.0 6 +0L5 const_4 O2 C2 N3 C4 180.000 0.0 1 +0L5 const_5 O4 C4 N3 C2 180.000 0.0 1 +0L5 sp3_sp3_4 "C2'" "C1'" "O4'" "C4'" 60.000 10.0 3 +0L5 sp3_sp3_5 "O4'" "C1'" "C2'" "C3'" 180.000 10.0 3 +0L5 sp3_sp3_6 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 +0L5 sp3_sp3_7 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +0L5 sp3_sp3_8 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +0L5 sp3_sp3_9 "C4'" "C3'" "O3'" H32 180.000 10.0 3 +0L5 sp3_sp3_10 "C1'" "C2'" "C3'" "O3'" 60.000 10.0 3 +0L5 sp3_sp3_11 C35 C37 C38 C39 180.000 10.0 3 +0L5 sp3_sp3_12 "C4'" "C5'" "O5'" PA 180.000 10.0 3 +0L5 sp3_sp3_13 "C5'" "O5'" PA O2A 60.000 10.0 3 +0L5 sp3_sp3_14 PB O3A PA O2A 60.000 10.0 3 +0L5 sp3_sp3_15 PA O3A PB O1B 60.000 10.0 3 +0L5 sp3_sp3_16 PG O3B PB O1B 60.000 10.0 3 +0L5 sp3_sp3_17 C37 C38 C39 C40 180.000 10.0 3 +0L5 sp3_sp3_18 PB O3B PG O1G 60.000 10.0 3 +0L5 sp3_sp3_19 C38 C39 C40 C41 180.000 10.0 3 +0L5 sp3_sp3_20 C39 C40 C41 C42 180.000 10.0 3 +0L5 sp3_sp3_21 C40 C41 C42 C43 180.000 10.0 3 +0L5 sp3_sp3_22 C41 C42 C43 C44 180.000 10.0 3 +0L5 sp3_sp3_23 C42 C43 C44 C45 180.000 10.0 3 +0L5 sp3_sp3_24 C43 C44 C45 O46 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -410,56 +497,78 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -0L5 chir_1 "C1'" "O4'" N1 "C2'" negative -0L5 chir_2 "C4'" "O4'" "C3'" "C5'" negative -0L5 chir_3 "C3'" "O3'" "C4'" "C2'" positive -0L5 chir_4 PA O3A "O5'" O1A both -0L5 chir_5 PB O3A O3B O2B both -0L5 chir_6 PG O3B O2G O3G both +0L5 chir_1 "C1'" "O4'" N1 "C2'" negative +0L5 chir_2 "C4'" "O4'" "C3'" "C5'" negative +0L5 chir_3 "C3'" "O3'" "C4'" "C2'" positive +0L5 chir_4 PA O3A "O5'" O1A both +0L5 chir_5 PB O3A O3B O2B both +0L5 chir_6 PG O3B O2G O3G both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0L5 plan-1 "C1'" 0.020 -0L5 plan-1 C2 0.020 -0L5 plan-1 C29 0.020 -0L5 plan-1 C4 0.020 -0L5 plan-1 C5 0.020 -0L5 plan-1 C6 0.020 -0L5 plan-1 H27 0.020 -0L5 plan-1 H28 0.020 -0L5 plan-1 N1 0.020 -0L5 plan-1 N3 0.020 -0L5 plan-1 O2 0.020 -0L5 plan-1 O4 0.020 -0L5 plan-2 C35 0.020 -0L5 plan-2 C37 0.020 -0L5 plan-2 N34 0.020 -0L5 plan-2 O36 0.020 -0L5 plan-3 C33 0.020 -0L5 plan-3 C35 0.020 -0L5 plan-3 H20 0.020 -0L5 plan-3 N34 0.020 +0L5 plan-1 "C1'" 0.020 +0L5 plan-1 C2 0.020 +0L5 plan-1 C29 0.020 +0L5 plan-1 C4 0.020 +0L5 plan-1 C5 0.020 +0L5 plan-1 C6 0.020 +0L5 plan-1 H27 0.020 +0L5 plan-1 H28 0.020 +0L5 plan-1 N1 0.020 +0L5 plan-1 N3 0.020 +0L5 plan-1 O2 0.020 +0L5 plan-1 O4 0.020 +0L5 plan-2 C35 0.020 +0L5 plan-2 C37 0.020 +0L5 plan-2 N34 0.020 +0L5 plan-2 O36 0.020 +0L5 plan-3 C33 0.020 +0L5 plan-3 C35 0.020 +0L5 plan-3 H20 0.020 +0L5 plan-3 N34 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0L5 ring-1 C5 YES +0L5 ring-1 C6 YES +0L5 ring-1 N1 YES +0L5 ring-1 C2 YES +0L5 ring-1 N3 YES +0L5 ring-1 C4 YES +0L5 ring-2 C1' NO +0L5 ring-2 O4' NO +0L5 ring-2 C4' NO +0L5 ring-2 C3' NO +0L5 ring-2 C2' NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0L5 SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(C#CCCCNC(=O)CCCCCCCCCO)=C1)CC2O -0L5 InChI InChI 1.03 InChI=1S/C24H40N3O16P3/c28-14-10-5-3-1-2-4-8-12-21(30)25-13-9-6-7-11-18-16-27(24(32)26-23(18)31)22-15-19(29)20(41-22)17-40-45(36,37)43-46(38,39)42-44(33,34)35/h16,19-20,22,28-29H,1-6,8-10,12-15,17H2,(H,25,30)(H,36,37)(H,38,39)(H,26,31,32)(H2,33,34,35)/t19-,20+,22+/m0/s1 -0L5 InChIKey InChI 1.03 UGHLPDROZCTFGX-TUNNFDKTSA-N -0L5 SMILES_CANONICAL CACTVS 3.370 OCCCCCCCCCC(=O)NCCCC#CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O -0L5 SMILES CACTVS 3.370 OCCCCCCCCCC(=O)NCCCC#CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O -0L5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C#CCCCNC(=O)CCCCCCCCCO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O -0L5 SMILES "OpenEye OEToolkits" 1.7.6 C1C(C(OC1N2C=C(C(=O)NC2=O)C#CCCCNC(=O)CCCCCCCCCO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O +0L5 SMILES ACDLabs 12.01 "O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(C#CCCCNC(=O)CCCCCCCCCO)=C1)CC2O" +0L5 InChI InChI 1.03 +;InChI=1S/C24H40N3O16P3/c28-14-10-5-3-1-2-4-8-12-21(30)25-13-9-6-7-11-18-16-27(24(32)26-23(18)31)22-15-19(29)20(41-22)17-40-45(36,37)43-46(38,39)42-44(33,34)35/h16,19-20,22,28-29H,1-6,8-10,12-15,17H2,(H,25,30)(H,36,37)(H,38,39)(H,26,31,32)(H2,33,34,35)/t19-,20+,22+/m0/s1 +; +0L5 InChIKey InChI 1.03 UGHLPDROZCTFGX-TUNNFDKTSA-N +0L5 SMILES_CANONICAL CACTVS 3.370 "OCCCCCCCCCC(=O)NCCCC#CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O" +0L5 SMILES CACTVS 3.370 "OCCCCCCCCCC(=O)NCCCC#CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O" +0L5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C#CCCCNC(=O)CCCCCCCCCO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O" +0L5 SMILES "OpenEye OEToolkits" 1.7.6 "C1C(C(OC1N2C=C(C(=O)NC2=O)C#CCCCNC(=O)CCCCCCCCCO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0L5 acedrg 243 "dictionary generator" -0L5 acedrg_database 11 "data source" -0L5 rdkit 2017.03.2 "Chemoinformatics tool" -0L5 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0L5 acedrg 326 "dictionary generator" +0L5 acedrg_database 12 "data source" +0L5 rdkit 2023.03.3 "Chemoinformatics tool" +0L5 servalcat 0.4.120 'optimization tool' diff --git a/0/0L6.cif b/0/0L6.cif index 3e0b97495..c3cf0b4fc 100644 --- a/0/0L6.cif +++ b/0/0L6.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,140 +7,202 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0L6 0L6 "5-(5-aminopent-1-yn-1-yl)-2'-deoxycytidine 5'-(tetrahydrogen triphosphate)" NON-POLYMER 55 34 . -# +0L6 0L6 "5-(5-aminopent-1-yn-1-yl)-2'-deoxycytidine 5'-(tetrahydrogen triphosphate)" NON-POLYMER 55 34 . + data_comp_0L6 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0L6 O2 O O 0 17.877 -20.978 -5.150 -0L6 C2 C CR6 0 18.234 -19.872 -5.546 -0L6 N3 N NR6 0 18.058 -18.771 -4.779 -0L6 C4 C CR6 0 18.101 -17.495 -5.233 -0L6 N4 N NH2 0 17.611 -16.531 -4.466 -0L6 C5 C CR6 0 18.660 -17.237 -6.492 -0L6 C29 C CSP 0 18.742 -15.910 -7.017 -0L6 C30 C CSP 0 18.826 -14.804 -7.454 -0L6 C31 C CH2 0 19.011 -13.448 -7.964 -0L6 C32 C CH2 0 19.547 -12.502 -6.891 -0L6 C33 C CH2 0 20.999 -12.766 -6.533 -0L6 N34 N NT2 0 21.624 -11.720 -5.717 -0L6 C6 C CH2 0 19.180 -18.371 -7.302 -0L6 N1 N NR6 0 18.827 -19.706 -6.779 -0L6 "C1'" C CH1 0 19.098 -20.915 -7.631 -0L6 "O4'" O O2 0 20.059 -20.611 -8.637 -0L6 "C2'" C CH2 0 17.843 -21.412 -8.337 -0L6 "C3'" C CH1 0 18.025 -20.936 -9.772 -0L6 "O3'" O OH1 0 17.383 -21.824 -10.681 -0L6 "C4'" C CH1 0 19.540 -20.992 -9.933 -0L6 "C5'" C CH2 0 20.118 -20.096 -11.002 -0L6 "O5'" O O2 0 19.878 -18.706 -10.661 -0L6 PA P P 0 20.474 -17.563 -11.615 -0L6 O1A O OP -1 21.887 -17.280 -11.226 -0L6 O2A O O 0 20.189 -17.907 -13.040 -0L6 O3A O O2 0 19.564 -16.310 -11.197 -0L6 PB P P 0 18.010 -15.983 -11.404 -0L6 O1B O O 0 17.675 -16.152 -12.849 -0L6 O2B O OP -1 17.225 -16.723 -10.373 -0L6 O3B O O2 0 17.979 -14.422 -11.050 -0L6 PG P P 0 18.482 -13.111 -11.846 -0L6 O1G O OP -1 19.977 -13.257 -11.985 -0L6 O2G O OP -1 17.768 -13.132 -13.175 -0L6 O3G O O 0 18.088 -11.931 -10.992 -0L6 H1 H H 0 17.907 -18.902 -3.907 -0L6 H2 H H 0 17.963 -16.380 -3.677 -0L6 H3 H H 0 16.938 -16.047 -4.751 -0L6 H4 H H 0 18.152 -13.101 -8.294 -0L6 H5 H H 0 19.641 -13.464 -8.719 -0L6 H6 H H 0 19.001 -12.597 -6.083 -0L6 H7 H H 0 19.463 -11.579 -7.209 -0L6 H8 H H 0 21.511 -12.864 -7.362 -0L6 H9 H H 0 21.051 -13.614 -6.048 -0L6 H10 H H 0 22.366 -12.021 -5.333 -0L6 H11 H H 0 21.078 -11.458 -5.068 -0L6 H13 H H 0 20.156 -18.290 -7.349 -0L6 H14 H H 0 18.831 -18.280 -8.213 -0L6 H15 H H 0 19.454 -21.636 -7.054 -0L6 H16 H H 0 17.037 -21.028 -7.939 -0L6 H17 H H 0 17.782 -22.388 -8.296 -0L6 H18 H H 0 17.689 -20.014 -9.882 -0L6 H19 H H 0 16.544 -21.787 -10.558 -0L6 H20 H H 0 19.812 -21.921 -10.124 -0L6 H21 H H 0 19.697 -20.304 -11.872 -0L6 H22 H H 0 21.091 -20.258 -11.079 +0L6 O2 O2 O O 0 -1.475 -1.802 0.896 +0L6 C2 C2 C CR6 0 -0.477 -1.129 0.631 +0L6 N3 N3 N NH1 0 0.333 -0.685 1.668 +0L6 C4 C4 C CR6 0 1.470 0.067 1.533 +0L6 N4 N4 N NH2 0 2.139 0.386 2.662 +0L6 C5 C5 C CR6 0 1.868 0.457 0.244 +0L6 C29 C29 C CSP 0 3.047 1.229 0.004 +0L6 C30 C30 C CSP 0 4.033 1.871 -0.194 +0L6 C31 C31 C CH2 0 5.242 2.653 -0.435 +0L6 C32 C32 C CH2 0 5.983 2.972 0.865 +0L6 C33 C33 C CH2 0 7.273 3.764 0.668 +0L6 N34 N34 N N32 0 7.958 4.133 1.916 +0L6 C6 C6 C CH2 0 1.051 0.069 -0.939 +0L6 N1 N1 N NH0 0 -0.101 -0.804 -0.649 +0L6 "C1'" C1* C CH1 0 -0.865 -1.331 -1.819 +0L6 "O4'" O4* O O2 0 -2.262 -1.064 -1.690 +0L6 "C2'" C2* C CH2 0 -0.732 -2.832 -2.102 +0L6 "C3'" C3* C CH1 0 -2.153 -3.377 -2.070 +0L6 "O3'" O3* O OH1 0 -2.381 -4.332 -3.105 +0L6 "C4'" C4* C CH1 0 -3.002 -2.122 -2.318 +0L6 "C5'" C5* C CH2 0 -4.420 -2.155 -1.794 +0L6 "O5'" O5* O O2 0 -4.431 -1.998 -0.350 +0L6 PA PA P P 0 -5.827 -2.231 0.396 +0L6 O1A O1A O OP -1 -6.906 -1.423 -0.229 +0L6 O2A O2A O O 0 -6.046 -3.688 0.582 +0L6 O3A O3A O O2 0 -5.478 -1.573 1.812 +0L6 PB PB P P 0 -4.915 -0.141 2.260 +0L6 O1B O1B O O 0 -5.848 0.441 3.248 +0L6 O2B O2B O OP -1 -3.485 -0.290 2.602 +0L6 O3B O3B O O2 0 -5.023 0.705 0.904 +0L6 PG PG P P 0 -4.291 2.057 0.394 +0L6 O1G O1G O OP -1 -5.084 2.536 -0.807 +0L6 O2G O2G O OP -1 -2.873 1.657 0.036 +0L6 O3G O3G O O 0 -4.348 3.029 1.557 +0L6 H1 H1 H H 0 0.071 -0.920 2.484 +0L6 H2 H2 H H 0 1.846 0.114 3.445 +0L6 H3 H3 H H 0 2.871 0.867 2.625 +0L6 H4 H4 H H 0 5.002 3.490 -0.884 +0L6 H5 H5 H H 0 5.837 2.154 -1.033 +0L6 H6 H6 H H 0 6.197 2.129 1.320 +0L6 H7 H7 H H 0 5.385 3.485 1.451 +0L6 H8 H8 H H 0 7.082 4.594 0.176 +0L6 H9 H9 H H 0 7.900 3.235 0.125 +0L6 H10 H10 H H 0 8.647 4.647 1.724 +0L6 H11 H11 H H 0 8.269 3.409 2.313 +0L6 H13 H13 H H 0 0.730 0.892 -1.369 +0L6 H14 H14 H H 0 1.648 -0.382 -1.577 +0L6 H15 H15 H H 0 -0.528 -0.874 -2.643 +0L6 H16 H16 H H 0 -0.325 -2.990 -2.991 +0L6 H17 H17 H H 0 -0.182 -3.276 -1.409 +0L6 H18 H18 H H 0 -2.345 -3.770 -1.179 +0L6 H19 H19 H H 0 -2.011 -5.062 -2.909 +0L6 H20 H20 H H 0 -3.045 -1.948 -3.296 +0L6 H21 H21 H H 0 -4.939 -1.421 -2.211 +0L6 H22 H22 H H 0 -4.848 -3.016 -2.042 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0L6 O2 O(C[6]N[6]2) +0L6 C2 C[6](N[6]C[5]C[6])(N[6]C[6]H)(O){1|C<3>,1|C<4>,1|N<3>,1|O<2>,3|H<1>} +0L6 N3 N[6](C[6]C[6]N)(C[6]N[6]O)(H){1|C<2>,2|C<4>} +0L6 C4 C[6](C[6]C[6]C)(N[6]C[6]H)(NHH){1|N<3>,1|O<1>,2|H<1>} +0L6 N4 N(C[6]C[6]N[6])(H)2 +0L6 C5 C[6](C[6]N[6]HH)(C[6]N[6]N)(CC){1|C<3>,1|C<4>,1|H<1>} +0L6 C29 C(C[6]C[6]2)(CC) +0L6 C30 C(CC[6])(CCHH) +0L6 C31 C(CCHH)(CC)(H)2 +0L6 C32 C(CCHH)(CHHN)(H)2 +0L6 C33 C(CCHH)(NHH)(H)2 +0L6 N34 N(CCHH)(H)2 +0L6 C6 C[6](N[6]C[5]C[6])(C[6]C[6]C)(H)2{1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|N<3>} +0L6 N1 N[6](C[5]C[5]O[5]H)(C[6]C[6]HH)(C[6]N[6]O){1|C<2>,1|C<3>,2|C<4>,3|H<1>} +0L6 "C1'" C[5](C[5]C[5]HH)(N[6]C[6]2)(O[5]C[5])(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,4|H<1>} +0L6 "O4'" O[5](C[5]C[5]N[6]H)(C[5]C[5]CH){1|C<3>,1|C<4>,1|O<2>,3|H<1>} +0L6 "C2'" C[5](C[5]N[6]O[5]H)(C[5]C[5]HO)(H)2{1|C<3>,1|H<1>,2|C<4>} +0L6 "C3'" C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +0L6 "O3'" O(C[5]C[5]2H)(H) +0L6 "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>} +0L6 "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +0L6 "O5'" O(CC[5]HH)(PO3) +0L6 PA P(OC)(OP)(O)2 +0L6 O1A O(PO3) +0L6 O2A O(PO3) +0L6 O3A O(PO3)2 +0L6 PB P(OP)2(O)2 +0L6 O1B O(PO3) +0L6 O2B O(PO3) +0L6 O3B O(PO3)2 +0L6 PG P(OP)(O)3 +0L6 O1G O(PO3) +0L6 O2G O(PO3) +0L6 O3G O(PO3) +0L6 H1 H(N[6]C[6]2) +0L6 H2 H(NC[6]H) +0L6 H3 H(NC[6]H) +0L6 H4 H(CCCH) +0L6 H5 H(CCCH) +0L6 H6 H(CCCH) +0L6 H7 H(CCCH) +0L6 H8 H(CCHN) +0L6 H9 H(CCHN) +0L6 H10 H(NCH) +0L6 H11 H(NCH) +0L6 H13 H(C[6]C[6]N[6]H) +0L6 H14 H(C[6]C[6]N[6]H) +0L6 H15 H(C[5]C[5]N[6]O[5]) +0L6 H16 H(C[5]C[5]2H) +0L6 H17 H(C[5]C[5]2H) +0L6 H18 H(C[5]C[5]2O) +0L6 H19 H(OC[5]) +0L6 H20 H(C[5]C[5]O[5]C) +0L6 H21 H(CC[5]HO) +0L6 H22 H(CC[5]HO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0L6 PG O3G DOUBLE n 1.509 0.0200 1.509 0.0200 -0L6 PG O2G SINGLE n 1.509 0.0200 1.509 0.0200 -0L6 PG O1G SINGLE n 1.509 0.0200 1.509 0.0200 -0L6 O3B PG SINGLE n 1.614 0.0178 1.614 0.0178 -0L6 PB O1B DOUBLE n 1.493 0.0157 1.493 0.0157 -0L6 PA O2A DOUBLE n 1.493 0.0122 1.493 0.0122 -0L6 PB O3B SINGLE n 1.601 0.0114 1.601 0.0114 -0L6 PB O2B SINGLE n 1.493 0.0157 1.493 0.0157 -0L6 O3A PB SINGLE n 1.601 0.0114 1.601 0.0114 -0L6 PA O3A SINGLE n 1.604 0.0133 1.604 0.0133 -0L6 "O5'" PA SINGLE n 1.604 0.0133 1.604 0.0133 -0L6 PA O1A SINGLE n 1.493 0.0122 1.493 0.0122 -0L6 "C5'" "O5'" SINGLE n 1.450 0.0166 1.450 0.0166 -0L6 "C4'" "C5'" SINGLE n 1.509 0.0100 1.509 0.0100 -0L6 "C3'" "O3'" SINGLE n 1.424 0.0100 1.424 0.0100 -0L6 "C3'" "C4'" SINGLE n 1.526 0.0115 1.526 0.0115 -0L6 "O4'" "C4'" SINGLE n 1.449 0.0100 1.449 0.0100 -0L6 "C2'" "C3'" SINGLE n 1.521 0.0137 1.521 0.0137 -0L6 "C1'" "O4'" SINGLE n 1.422 0.0100 1.422 0.0100 -0L6 "C1'" "C2'" SINGLE n 1.520 0.0100 1.520 0.0100 -0L6 N1 "C1'" SINGLE n 1.489 0.0155 1.489 0.0155 -0L6 C6 N1 SINGLE n 1.464 0.0141 1.464 0.0141 -0L6 C5 C6 SINGLE n 1.479 0.0200 1.479 0.0200 -0L6 C2 N1 SINGLE n 1.343 0.0200 1.343 0.0200 -0L6 C30 C31 SINGLE n 1.461 0.0100 1.461 0.0100 -0L6 C31 C32 SINGLE n 1.527 0.0100 1.527 0.0100 -0L6 C29 C30 TRIPLE n 1.192 0.0100 1.192 0.0100 -0L6 C5 C29 SINGLE n 1.429 0.0103 1.429 0.0103 -0L6 C4 C5 DOUBLE n 1.395 0.0200 1.395 0.0200 -0L6 O2 C2 DOUBLE n 1.226 0.0110 1.226 0.0110 -0L6 C2 N3 SINGLE n 1.343 0.0163 1.343 0.0163 -0L6 C32 C33 SINGLE n 1.518 0.0116 1.518 0.0116 -0L6 C33 N34 SINGLE n 1.466 0.0117 1.466 0.0117 -0L6 N3 C4 SINGLE n 1.353 0.0104 1.353 0.0104 -0L6 C4 N4 SINGLE n 1.324 0.0126 1.324 0.0126 -0L6 N3 H1 SINGLE n 1.016 0.0100 0.893 0.0200 -0L6 N4 H2 SINGLE n 1.016 0.0100 0.877 0.0200 -0L6 N4 H3 SINGLE n 1.016 0.0100 0.877 0.0200 -0L6 C31 H4 SINGLE n 1.089 0.0100 0.983 0.0183 -0L6 C31 H5 SINGLE n 1.089 0.0100 0.983 0.0183 -0L6 C32 H6 SINGLE n 1.089 0.0100 0.980 0.0150 -0L6 C32 H7 SINGLE n 1.089 0.0100 0.980 0.0150 -0L6 C33 H8 SINGLE n 1.089 0.0100 0.979 0.0106 -0L6 C33 H9 SINGLE n 1.089 0.0100 0.979 0.0106 -0L6 N34 H10 SINGLE n 1.036 0.0160 0.888 0.0200 -0L6 N34 H11 SINGLE n 1.036 0.0160 0.888 0.0200 -0L6 C6 H13 SINGLE n 1.089 0.0100 0.980 0.0174 -0L6 C6 H14 SINGLE n 1.089 0.0100 0.980 0.0174 -0L6 "C1'" H15 SINGLE n 1.089 0.0100 0.989 0.0200 -0L6 "C2'" H16 SINGLE n 1.089 0.0100 0.978 0.0166 -0L6 "C2'" H17 SINGLE n 1.089 0.0100 0.978 0.0166 -0L6 "C3'" H18 SINGLE n 1.089 0.0100 0.988 0.0189 -0L6 "O3'" H19 SINGLE n 0.970 0.0120 0.849 0.0200 -0L6 "C4'" H20 SINGLE n 1.089 0.0100 0.987 0.0170 -0L6 "C5'" H21 SINGLE n 1.089 0.0100 0.989 0.0200 -0L6 "C5'" H22 SINGLE n 1.089 0.0100 0.989 0.0200 +0L6 PG O3G DOUBLE n 1.516 0.0200 1.516 0.0200 +0L6 PG O2G SINGLE n 1.516 0.0200 1.516 0.0200 +0L6 PG O1G SINGLE n 1.516 0.0200 1.516 0.0200 +0L6 O3B PG SINGLE n 1.620 0.0143 1.620 0.0143 +0L6 PB O1B DOUBLE n 1.478 0.0100 1.478 0.0100 +0L6 PA O2A DOUBLE n 1.485 0.0100 1.485 0.0100 +0L6 PB O3B SINGLE n 1.601 0.0108 1.601 0.0108 +0L6 PB O2B SINGLE n 1.478 0.0100 1.478 0.0100 +0L6 O3A PB SINGLE n 1.602 0.0126 1.602 0.0126 +0L6 PA O3A SINGLE n 1.600 0.0185 1.600 0.0185 +0L6 "O5'" PA SINGLE n 1.598 0.0100 1.598 0.0100 +0L6 PA O1A SINGLE n 1.485 0.0100 1.485 0.0100 +0L6 "C5'" "O5'" SINGLE n 1.445 0.0200 1.445 0.0200 +0L6 "C4'" "C5'" SINGLE n 1.507 0.0100 1.507 0.0100 +0L6 "C3'" "O3'" SINGLE n 1.425 0.0128 1.425 0.0128 +0L6 "C3'" "C4'" SINGLE n 1.530 0.0119 1.530 0.0119 +0L6 "O4'" "C4'" SINGLE n 1.434 0.0100 1.434 0.0100 +0L6 "C2'" "C3'" SINGLE n 1.519 0.0100 1.519 0.0100 +0L6 "C1'" "O4'" SINGLE n 1.426 0.0100 1.426 0.0100 +0L6 "C1'" "C2'" SINGLE n 1.528 0.0126 1.528 0.0126 +0L6 N1 "C1'" SINGLE n 1.467 0.0142 1.467 0.0142 +0L6 C6 N1 SINGLE n 1.461 0.0131 1.461 0.0131 +0L6 C5 C6 SINGLE n 1.482 0.0200 1.482 0.0200 +0L6 C2 N1 SINGLE n 1.358 0.0100 1.358 0.0100 +0L6 C30 C31 SINGLE n 1.460 0.0100 1.460 0.0100 +0L6 C31 C32 SINGLE n 1.528 0.0100 1.528 0.0100 +0L6 C29 C30 TRIPLE n 1.193 0.0100 1.193 0.0100 +0L6 C5 C29 SINGLE n 1.428 0.0101 1.428 0.0101 +0L6 C4 C5 DOUBLE n 1.382 0.0200 1.382 0.0200 +0L6 O2 C2 DOUBLE n 1.229 0.0100 1.229 0.0100 +0L6 C2 N3 SINGLE n 1.377 0.0143 1.377 0.0143 +0L6 C32 C33 SINGLE n 1.517 0.0200 1.517 0.0200 +0L6 C33 N34 SINGLE n 1.467 0.0200 1.467 0.0200 +0L6 N3 C4 SINGLE n 1.360 0.0127 1.360 0.0127 +0L6 C4 N4 SINGLE n 1.330 0.0197 1.330 0.0197 +0L6 N3 H1 SINGLE n 1.013 0.0120 0.887 0.0200 +0L6 N4 H2 SINGLE n 1.013 0.0120 0.878 0.0200 +0L6 N4 H3 SINGLE n 1.013 0.0120 0.878 0.0200 +0L6 C31 H4 SINGLE n 1.092 0.0100 0.979 0.0200 +0L6 C31 H5 SINGLE n 1.092 0.0100 0.979 0.0200 +0L6 C32 H6 SINGLE n 1.092 0.0100 0.982 0.0149 +0L6 C32 H7 SINGLE n 1.092 0.0100 0.982 0.0149 +0L6 C33 H8 SINGLE n 1.092 0.0100 0.983 0.0200 +0L6 C33 H9 SINGLE n 1.092 0.0100 0.983 0.0200 +0L6 N34 H10 SINGLE n 1.018 0.0520 0.881 0.0200 +0L6 N34 H11 SINGLE n 1.018 0.0520 0.881 0.0200 +0L6 C6 H13 SINGLE n 1.092 0.0100 0.981 0.0199 +0L6 C6 H14 SINGLE n 1.092 0.0100 0.981 0.0199 +0L6 "C1'" H15 SINGLE n 1.092 0.0100 1.000 0.0100 +0L6 "C2'" H16 SINGLE n 1.092 0.0100 0.990 0.0100 +0L6 "C2'" H17 SINGLE n 1.092 0.0100 0.990 0.0100 +0L6 "C3'" H18 SINGLE n 1.092 0.0100 0.991 0.0181 +0L6 "O3'" H19 SINGLE n 0.972 0.0180 0.839 0.0200 +0L6 "C4'" H20 SINGLE n 1.092 0.0100 0.990 0.0200 +0L6 "C5'" H21 SINGLE n 1.092 0.0100 0.991 0.0200 +0L6 "C5'" H22 SINGLE n 1.092 0.0100 0.991 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -149,106 +210,107 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0L6 N1 C2 O2 121.098 1.61 -0L6 N1 C2 N3 117.022 2.84 -0L6 O2 C2 N3 121.880 1.50 -0L6 C2 N3 C4 124.603 1.50 -0L6 C2 N3 H1 117.216 2.18 -0L6 C4 N3 H1 118.181 2.42 -0L6 C5 C4 N3 120.308 1.66 -0L6 C5 C4 N4 120.903 2.97 -0L6 N3 C4 N4 118.789 1.50 -0L6 C4 N4 H2 119.814 1.50 -0L6 C4 N4 H3 119.814 1.50 -0L6 H2 N4 H3 120.372 2.52 -0L6 C6 C5 C29 119.093 2.34 -0L6 C6 C5 C4 121.131 3.00 -0L6 C29 C5 C4 119.789 2.38 -0L6 C30 C29 C5 180.000 3.00 -0L6 C31 C30 C29 176.661 1.84 -0L6 C30 C31 C32 111.839 1.50 -0L6 C30 C31 H4 109.438 1.50 -0L6 C30 C31 H5 109.438 1.50 -0L6 C32 C31 H4 108.846 1.50 -0L6 C32 C31 H5 108.846 1.50 -0L6 H4 C31 H5 107.879 1.85 -0L6 C31 C32 C33 112.881 1.50 -0L6 C31 C32 H6 108.773 1.50 -0L6 C31 C32 H7 108.773 1.50 -0L6 C33 C32 H6 108.630 1.50 -0L6 C33 C32 H7 108.630 1.50 -0L6 H6 C32 H7 107.927 1.57 -0L6 C32 C33 N34 114.751 2.00 -0L6 C32 C33 H8 108.627 1.50 -0L6 C32 C33 H9 108.627 1.50 -0L6 N34 C33 H8 108.763 1.50 -0L6 N34 C33 H9 108.763 1.50 -0L6 H8 C33 H9 107.806 1.50 -0L6 C33 N34 H10 110.839 3.00 -0L6 C33 N34 H11 110.839 3.00 -0L6 H10 N34 H11 107.243 3.00 -0L6 N1 C6 C5 111.725 2.77 -0L6 N1 C6 H13 109.353 1.50 -0L6 N1 C6 H14 109.353 1.50 -0L6 C5 C6 H13 108.555 1.50 -0L6 C5 C6 H14 108.555 1.50 -0L6 H13 C6 H14 107.773 1.50 -0L6 "C1'" N1 C6 119.226 3.00 -0L6 "C1'" N1 C2 118.428 3.00 -0L6 C6 N1 C2 122.347 2.69 -0L6 "O4'" "C1'" "C2'" 106.635 1.50 -0L6 "O4'" "C1'" N1 108.858 1.71 -0L6 "O4'" "C1'" H15 109.770 1.50 -0L6 "C2'" "C1'" N1 112.110 1.66 -0L6 "C2'" "C1'" H15 109.597 1.50 -0L6 N1 "C1'" H15 108.795 2.24 -0L6 "C4'" "O4'" "C1'" 109.926 1.50 -0L6 "C3'" "C2'" "C1'" 102.278 1.77 -0L6 "C3'" "C2'" H16 111.409 1.50 -0L6 "C3'" "C2'" H17 111.409 1.50 -0L6 "C1'" "C2'" H16 111.281 1.50 -0L6 "C1'" "C2'" H17 111.281 1.50 -0L6 H16 "C2'" H17 109.207 1.50 -0L6 "O3'" "C3'" "C4'" 110.527 2.37 -0L6 "O3'" "C3'" "C2'" 109.932 3.00 -0L6 "O3'" "C3'" H18 110.713 1.50 -0L6 "C4'" "C3'" "C2'" 102.085 1.51 -0L6 "C4'" "C3'" H18 110.775 1.50 -0L6 "C2'" "C3'" H18 110.633 1.69 -0L6 "C3'" "O3'" H19 109.026 2.38 -0L6 "C5'" "C4'" "C3'" 114.866 1.63 -0L6 "C5'" "C4'" "O4'" 109.123 1.50 -0L6 "C5'" "C4'" H20 108.268 1.50 -0L6 "C3'" "C4'" "O4'" 105.508 1.50 -0L6 "C3'" "C4'" H20 109.069 1.50 -0L6 "O4'" "C4'" H20 108.642 1.50 -0L6 "O5'" "C5'" "C4'" 109.342 1.50 -0L6 "O5'" "C5'" H21 109.845 1.50 -0L6 "O5'" "C5'" H22 109.845 1.50 -0L6 "C4'" "C5'" H21 109.624 1.50 -0L6 "C4'" "C5'" H22 109.624 1.50 -0L6 H21 "C5'" H22 108.472 1.50 -0L6 PA "O5'" "C5'" 118.553 2.41 -0L6 O2A PA O3A 108.816 2.14 -0L6 O2A PA "O5'" 109.410 1.50 -0L6 O2A PA O1A 118.411 2.35 -0L6 O3A PA "O5'" 101.065 1.97 -0L6 O3A PA O1A 108.816 2.14 -0L6 "O5'" PA O1A 109.410 1.50 -0L6 PB O3A PA 132.542 3.00 -0L6 O1B PB O3B 108.678 2.29 -0L6 O1B PB O2B 119.630 1.50 -0L6 O1B PB O3A 108.678 2.29 -0L6 O3B PB O2B 108.678 2.29 -0L6 O3B PB O3A 100.890 2.10 -0L6 O2B PB O3A 108.678 2.29 -0L6 PG O3B PB 132.584 3.00 -0L6 O3G PG O2G 112.716 1.50 -0L6 O3G PG O1G 112.716 1.50 -0L6 O3G PG O3B 105.965 2.38 -0L6 O2G PG O1G 112.716 1.50 -0L6 O2G PG O3B 105.965 2.38 -0L6 O1G PG O3B 105.965 2.38 +0L6 N1 C2 O2 122.024 1.50 +0L6 N1 C2 N3 116.832 1.50 +0L6 O2 C2 N3 121.144 1.50 +0L6 C2 N3 C4 124.722 1.50 +0L6 C2 N3 H1 116.955 3.00 +0L6 C4 N3 H1 118.323 3.00 +0L6 C5 C4 N3 119.120 1.50 +0L6 C5 C4 N4 123.112 3.00 +0L6 N3 C4 N4 117.768 1.50 +0L6 C4 N4 H2 119.935 1.50 +0L6 C4 N4 H3 119.935 1.50 +0L6 H2 N4 H3 120.129 3.00 +0L6 C6 C5 C29 118.681 1.50 +0L6 C6 C5 C4 121.289 3.00 +0L6 C29 C5 C4 120.031 3.00 +0L6 C30 C29 C5 180.000 3.00 +0L6 C31 C30 C29 180.000 3.00 +0L6 C30 C31 C32 112.168 2.27 +0L6 C30 C31 H4 109.393 1.50 +0L6 C30 C31 H5 109.393 1.50 +0L6 C32 C31 H4 108.972 1.90 +0L6 C32 C31 H5 108.972 1.90 +0L6 H4 C31 H5 107.484 3.00 +0L6 C31 C32 C33 112.759 1.81 +0L6 C31 C32 H6 108.912 1.87 +0L6 C31 C32 H7 108.912 1.87 +0L6 C33 C32 H6 108.846 1.54 +0L6 C33 C32 H7 108.846 1.54 +0L6 H6 C32 H7 107.958 2.23 +0L6 C32 C33 N34 114.066 3.00 +0L6 C32 C33 H8 109.277 3.00 +0L6 C32 C33 H9 109.277 3.00 +0L6 N34 C33 H8 108.448 3.00 +0L6 N34 C33 H9 108.448 3.00 +0L6 H8 C33 H9 107.705 3.00 +0L6 C33 N34 H10 109.340 3.00 +0L6 C33 N34 H11 109.340 3.00 +0L6 H10 N34 H11 108.079 3.00 +0L6 N1 C6 C5 111.395 3.00 +0L6 N1 C6 H13 109.188 1.50 +0L6 N1 C6 H14 109.188 1.50 +0L6 C5 C6 H13 109.451 3.00 +0L6 C5 C6 H14 109.451 3.00 +0L6 H13 C6 H14 107.767 2.07 +0L6 "C1'" N1 C6 119.608 3.00 +0L6 "C1'" N1 C2 117.351 1.50 +0L6 C6 N1 C2 123.041 3.00 +0L6 "O4'" "C1'" "C2'" 106.673 1.50 +0L6 "O4'" "C1'" N1 109.791 1.51 +0L6 "O4'" "C1'" H15 109.922 1.63 +0L6 "C2'" "C1'" N1 115.855 1.50 +0L6 "C2'" "C1'" H15 110.107 3.00 +0L6 N1 "C1'" H15 108.409 1.50 +0L6 "C4'" "O4'" "C1'" 109.584 1.50 +0L6 "C3'" "C2'" "C1'" 103.235 2.64 +0L6 "C3'" "C2'" H16 110.565 3.00 +0L6 "C3'" "C2'" H17 110.565 3.00 +0L6 "C1'" "C2'" H16 111.111 1.50 +0L6 "C1'" "C2'" H17 111.111 1.50 +0L6 H16 "C2'" H17 109.728 3.00 +0L6 "O3'" "C3'" "C4'" 110.611 3.00 +0L6 "O3'" "C3'" "C2'" 110.455 3.00 +0L6 "O3'" "C3'" H18 110.786 1.88 +0L6 "C4'" "C3'" "C2'" 102.105 1.79 +0L6 "C4'" "C3'" H18 110.734 1.65 +0L6 "C2'" "C3'" H18 110.473 3.00 +0L6 "C3'" "O3'" H19 108.690 3.00 +0L6 "C5'" "C4'" "C3'" 113.954 2.40 +0L6 "C5'" "C4'" "O4'" 109.847 1.50 +0L6 "C5'" "C4'" H20 108.351 1.59 +0L6 "C3'" "C4'" "O4'" 105.053 1.50 +0L6 "C3'" "C4'" H20 109.033 1.50 +0L6 "O4'" "C4'" H20 108.713 1.50 +0L6 "O5'" "C5'" "C4'" 109.454 1.61 +0L6 "O5'" "C5'" H21 109.882 1.50 +0L6 "O5'" "C5'" H22 109.882 1.50 +0L6 "C4'" "C5'" H21 109.589 1.50 +0L6 "C4'" "C5'" H22 109.589 1.50 +0L6 H21 "C5'" H22 108.471 1.50 +0L6 PA "O5'" "C5'" 116.362 1.50 +0L6 O2A PA O3A 109.053 3.00 +0L6 O2A PA "O5'" 109.340 2.31 +0L6 O2A PA O1A 118.805 3.00 +0L6 O3A PA "O5'" 100.137 3.00 +0L6 O3A PA O1A 109.053 3.00 +0L6 "O5'" PA O1A 109.340 2.31 +0L6 PB O3A PA 133.108 3.00 +0L6 O1B PB O3B 108.634 3.00 +0L6 O1B PB O2B 119.776 1.50 +0L6 O1B PB O3A 108.634 3.00 +0L6 O3B PB O2B 108.634 3.00 +0L6 O3B PB O3A 100.990 3.00 +0L6 O2B PB O3A 108.634 3.00 +0L6 PG O3B PB 132.613 3.00 +0L6 O3G PG O2G 112.609 3.00 +0L6 O3G PG O1G 112.609 3.00 +0L6 O3G PG O3B 106.004 3.00 +0L6 O2G PG O1G 112.609 3.00 +0L6 O2G PG O3B 106.004 3.00 +0L6 O1G PG O3B 106.004 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -259,33 +321,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0L6 sp3_sp3_85 C32 C33 N34 H10 180.000 10.0 3 -0L6 sp2_sp3_4 "C1'" N1 C6 C5 180.000 10.0 6 -0L6 sp2_sp3_13 C6 N1 "C1'" "O4'" 150.000 10.0 6 -0L6 sp3_sp3_1 "C2'" "C1'" "O4'" "C4'" 60.000 10.0 3 -0L6 sp3_sp3_55 "O4'" "C1'" "C2'" "C3'" 180.000 10.0 3 -0L6 sp3_sp3_5 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 -0L6 sp3_sp3_17 "C1'" "C2'" "C3'" "O3'" 60.000 10.0 3 -0L6 sp3_sp3_52 "C4'" "C3'" "O3'" H19 180.000 10.0 3 -0L6 sp3_sp3_11 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 -0L6 sp3_sp3_43 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 -0L6 sp2_sp2_4 O2 C2 N1 "C1'" 0.000 5.0 2 -0L6 sp2_sp2_15 O2 C2 N3 C4 180.000 5.0 2 -0L6 sp3_sp3_40 "C4'" "C5'" "O5'" PA 180.000 10.0 3 -0L6 sp3_sp3_39 "C5'" "O5'" PA O2A 60.000 10.0 3 -0L6 sp3_sp3_36 PB O3A PA O2A 60.000 10.0 3 -0L6 sp3_sp3_33 PA O3A PB O1B 60.000 10.0 3 -0L6 sp3_sp3_30 PG O3B PB O1B 60.000 10.0 3 -0L6 sp3_sp3_27 PB O3B PG O3G 60.000 10.0 3 -0L6 sp2_sp2_11 N4 C4 N3 C2 180.000 5.0 2 -0L6 sp2_sp2_17 C5 C4 N4 H2 180.000 5.0 2 -0L6 sp2_sp2_8 N4 C4 C5 C29 0.000 5.0 2 -0L6 sp2_sp3_10 C29 C5 C6 N1 180.000 10.0 6 -0L6 other_tor_2 C30 C29 C5 C6 90.000 10.0 1 -0L6 other_tor_1 C5 C29 C30 C31 180.000 10.0 1 -0L6 sp3_sp3_64 C29 C30 C31 C32 180.000 10.0 3 -0L6 sp3_sp3_67 C30 C31 C32 C33 180.000 10.0 3 -0L6 sp3_sp3_76 C31 C32 C33 N34 180.000 10.0 3 +0L6 sp3_sp3_1 C32 C33 N34 H10 180.000 10.0 3 +0L6 sp2_sp3_1 "C1'" N1 C6 C5 180.000 20.0 6 +0L6 sp2_sp3_2 C6 N1 "C1'" "O4'" 150.000 20.0 6 +0L6 sp3_sp3_2 "C2'" "C1'" "O4'" "C4'" 60.000 10.0 3 +0L6 sp3_sp3_3 "O4'" "C1'" "C2'" "C3'" 180.000 10.0 3 +0L6 sp3_sp3_4 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 +0L6 sp3_sp3_5 "C1'" "C2'" "C3'" "O3'" 60.000 10.0 3 +0L6 sp3_sp3_6 "C4'" "C3'" "O3'" H19 180.000 10.0 3 +0L6 sp3_sp3_7 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +0L6 sp3_sp3_8 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +0L6 sp2_sp2_1 O2 C2 N1 "C1'" 0.000 5.0 1 +0L6 sp2_sp2_2 O2 C2 N3 C4 180.000 5.0 1 +0L6 sp3_sp3_9 "C4'" "C5'" "O5'" PA 180.000 10.0 3 +0L6 sp3_sp3_10 "C5'" "O5'" PA O2A 60.000 10.0 3 +0L6 sp3_sp3_11 PB O3A PA O2A 60.000 10.0 3 +0L6 sp3_sp3_12 PA O3A PB O1B 60.000 10.0 3 +0L6 sp3_sp3_13 PG O3B PB O1B 60.000 10.0 3 +0L6 sp3_sp3_14 PB O3B PG O3G 60.000 10.0 3 +0L6 sp2_sp2_3 N4 C4 N3 C2 180.000 5.0 1 +0L6 sp2_sp2_4 C5 C4 N4 H2 180.000 5.0 2 +0L6 sp2_sp2_5 N4 C4 C5 C29 0.000 5.0 1 +0L6 sp2_sp3_3 C29 C5 C6 N1 180.000 20.0 6 +0L6 sp3_sp3_15 C30 C31 C32 C33 180.000 10.0 3 +0L6 sp3_sp3_16 C31 C32 C33 N34 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -294,60 +354,80 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -0L6 chir_1 "C1'" "O4'" N1 "C2'" negative -0L6 chir_2 "C3'" "O3'" "C4'" "C2'" positive -0L6 chir_3 "C4'" "O4'" "C3'" "C5'" negative -0L6 chir_4 PA O3A "O5'" O1A both -0L6 chir_5 PB O3A O3B O2B both -0L6 chir_6 PG O3B O2G O1G both +0L6 chir_1 "C1'" "O4'" N1 "C2'" negative +0L6 chir_2 "C3'" "O3'" "C4'" "C2'" positive +0L6 chir_3 "C4'" "O4'" "C3'" "C5'" negative +0L6 chir_4 PA O3A "O5'" O1A both +0L6 chir_5 PB O3A O3B O2B both +0L6 chir_6 PG O3B O2G O1G both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0L6 plan-1 C2 0.020 -0L6 plan-1 N1 0.020 -0L6 plan-1 N3 0.020 -0L6 plan-1 O2 0.020 -0L6 plan-2 C2 0.020 -0L6 plan-2 C4 0.020 -0L6 plan-2 H1 0.020 -0L6 plan-2 N3 0.020 -0L6 plan-3 C4 0.020 -0L6 plan-3 C5 0.020 -0L6 plan-3 N3 0.020 -0L6 plan-3 N4 0.020 -0L6 plan-4 C4 0.020 -0L6 plan-4 H2 0.020 -0L6 plan-4 H3 0.020 -0L6 plan-4 N4 0.020 -0L6 plan-5 C29 0.020 -0L6 plan-5 C4 0.020 -0L6 plan-5 C5 0.020 -0L6 plan-5 C6 0.020 -0L6 plan-6 "C1'" 0.020 -0L6 plan-6 C2 0.020 -0L6 plan-6 C6 0.020 -0L6 plan-6 N1 0.020 +0L6 plan-1 C2 0.020 +0L6 plan-1 N1 0.020 +0L6 plan-1 N3 0.020 +0L6 plan-1 O2 0.020 +0L6 plan-2 C2 0.020 +0L6 plan-2 C4 0.020 +0L6 plan-2 H1 0.020 +0L6 plan-2 N3 0.020 +0L6 plan-3 C4 0.020 +0L6 plan-3 C5 0.020 +0L6 plan-3 N3 0.020 +0L6 plan-3 N4 0.020 +0L6 plan-4 C4 0.020 +0L6 plan-4 H2 0.020 +0L6 plan-4 H3 0.020 +0L6 plan-4 N4 0.020 +0L6 plan-5 C29 0.020 +0L6 plan-5 C4 0.020 +0L6 plan-5 C5 0.020 +0L6 plan-5 C6 0.020 +0L6 plan-6 "C1'" 0.020 +0L6 plan-6 C2 0.020 +0L6 plan-6 C6 0.020 +0L6 plan-6 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0L6 ring-1 C2 NO +0L6 ring-1 N3 NO +0L6 ring-1 C4 NO +0L6 ring-1 C5 NO +0L6 ring-1 C6 NO +0L6 ring-1 N1 NO +0L6 ring-2 C1' NO +0L6 ring-2 O4' NO +0L6 ring-2 C2' NO +0L6 ring-2 C3' NO +0L6 ring-2 C4' NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0L6 SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=C(C#CCCCN)C1)N)CC2O -0L6 InChI InChI 1.03 InChI=1S/C14H25N4O13P3/c15-5-3-1-2-4-9-7-18(14(20)17-13(9)16)12-6-10(19)11(29-12)8-28-33(24,25)31-34(26,27)30-32(21,22)23/h10-12,19H,1,3,5-8,15-16H2,(H,17,20)(H,24,25)(H,26,27)(H2,21,22,23)/t10-,11+,12+/m0/s1 -0L6 InChIKey InChI 1.03 QDKMIMUSGQEUSC-QJPTWQEYSA-N -0L6 SMILES_CANONICAL CACTVS 3.370 NCCCC#CC1=C(N)NC(=O)N(C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2 -0L6 SMILES CACTVS 3.370 NCCCC#CC1=C(N)NC(=O)N(C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2 -0L6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C1[C@@H]([C@H](O[C@H]1N2CC(=C(NC2=O)N)C#CCCCN)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O -0L6 SMILES "OpenEye OEToolkits" 1.7.6 C1C(C(OC1N2CC(=C(NC2=O)N)C#CCCCN)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O +0L6 SMILES ACDLabs 12.01 "O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=C(C#CCCCN)C1)N)CC2O" +0L6 InChI InChI 1.03 "InChI=1S/C14H25N4O13P3/c15-5-3-1-2-4-9-7-18(14(20)17-13(9)16)12-6-10(19)11(29-12)8-28-33(24,25)31-34(26,27)30-32(21,22)23/h10-12,19H,1,3,5-8,15-16H2,(H,17,20)(H,24,25)(H,26,27)(H2,21,22,23)/t10-,11+,12+/m0/s1" +0L6 InChIKey InChI 1.03 QDKMIMUSGQEUSC-QJPTWQEYSA-N +0L6 SMILES_CANONICAL CACTVS 3.370 "NCCCC#CC1=C(N)NC(=O)N(C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2" +0L6 SMILES CACTVS 3.370 "NCCCC#CC1=C(N)NC(=O)N(C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2" +0L6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1[C@@H]([C@H](O[C@H]1N2CC(=C(NC2=O)N)C#CCCCN)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O" +0L6 SMILES "OpenEye OEToolkits" 1.7.6 "C1C(C(OC1N2CC(=C(NC2=O)N)C#CCCCN)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0L6 acedrg 243 "dictionary generator" -0L6 acedrg_database 11 "data source" -0L6 rdkit 2017.03.2 "Chemoinformatics tool" -0L6 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0L6 acedrg 326 "dictionary generator" +0L6 acedrg_database 12 "data source" +0L6 rdkit 2023.03.3 "Chemoinformatics tool" +0L6 servalcat 0.4.120 'optimization tool' diff --git a/0/0L7.cif b/0/0L7.cif index 584a6c492..43d8a151f 100644 --- a/0/0L7.cif +++ b/0/0L7.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,145 +7,209 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0L7 0L7 2-amino-5-(5-aminopent-1-yn-1-yl)-7-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one NON-POLYMER 57 37 . -# +0L7 0L7 "2-amino-5-(5-aminopent-1-yn-1-yl)-7-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one" NON-POLYMER 57 37 . + data_comp_0L7 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0L7 O6 O O 0 19.948 -17.907 -2.984 -0L7 C6 C CR6 0 19.673 -18.867 -3.723 -0L7 N1 N NR6 0 19.702 -20.168 -3.212 -0L7 C2 C CR6 0 19.410 -21.281 -3.968 -0L7 N2 N NH2 0 19.478 -22.467 -3.347 -0L7 N3 N NRD6 0 19.070 -21.225 -5.259 -0L7 C5 C CR56 0 19.312 -18.788 -5.103 -0L7 C4 C CR56 0 19.030 -19.972 -5.799 -0L7 C7 C CR5 0 19.150 -17.714 -6.044 -0L7 C32 C CSP 0 19.332 -16.328 -5.788 -0L7 C33 C CSP 0 19.453 -15.171 -5.529 -0L7 C34 C CH2 0 19.516 -13.742 -5.197 -0L7 C35 C CH2 0 20.028 -13.503 -3.778 -0L7 C36 C CH2 0 21.520 -13.742 -3.625 -0L7 N37 N NT2 0 21.897 -15.144 -3.421 -0L7 C8 C CR15 0 18.783 -18.282 -7.245 -0L7 N9 N NT 0 18.714 -19.655 -7.098 -0L7 "C1'" C CH1 0 18.352 -20.621 -8.142 -0L7 "C2'" C CH2 0 16.847 -20.790 -8.327 -0L7 "C3'" C CH1 0 16.553 -19.985 -9.590 -0L7 "O3'" O OH1 0 15.443 -20.520 -10.303 -0L7 "O4'" O O2 0 18.888 -20.166 -9.393 -0L7 "C4'" C CH1 0 17.841 -20.171 -10.383 -0L7 "C5'" C CH2 0 18.121 -19.115 -11.426 -0L7 "O5'" O O2 0 18.320 -17.829 -10.783 -0L7 PA P P 0 18.766 -16.572 -11.675 -0L7 O1A O OP -1 18.823 -15.352 -10.817 -0L7 O2A O O 0 19.977 -16.931 -12.470 -0L7 O3A O O2 0 17.516 -16.439 -12.672 -0L7 PB P P 0 17.363 -15.818 -14.140 -0L7 O1B O O 0 18.288 -16.539 -15.063 -0L7 O2B O OP -1 15.910 -15.728 -14.472 -0L7 O3B O O2 0 17.927 -14.339 -13.902 -0L7 PG P P 0 18.159 -13.085 -14.892 -0L7 O3G O O 0 16.783 -12.628 -15.312 -0L7 O2G O OP -1 18.896 -12.047 -14.082 -0L7 O1G O OP -1 18.976 -13.612 -16.046 -0L7 H1 H H 0 19.923 -20.275 -2.350 -0L7 H2 H H 0 19.839 -23.154 -3.756 -0L7 H3 H H 0 19.161 -22.554 -2.534 -0L7 H4 H H 0 18.617 -13.354 -5.282 -0L7 H5 H H 0 20.106 -13.283 -5.835 -0L7 H6 H H 0 19.549 -14.098 -3.164 -0L7 H7 H H 0 19.829 -12.579 -3.521 -0L7 H8 H H 0 21.840 -13.219 -2.862 -0L7 H9 H H 0 21.975 -13.408 -4.425 -0L7 H10 H H 0 22.765 -15.216 -3.246 -0L7 H11 H H 0 21.460 -15.492 -2.732 -0L7 H13 H H 0 18.606 -17.830 -8.051 -0L7 H14 H H 0 18.750 -21.496 -7.929 -0L7 H15 H H 0 16.611 -21.730 -8.447 -0L7 H16 H H 0 16.355 -20.434 -7.562 -0L7 H17 H H 0 16.404 -19.033 -9.374 -0L7 H18 H H 0 14.746 -20.453 -9.822 -0L7 H19 H H 0 17.823 -21.051 -10.829 -0L7 H20 H H 0 17.359 -19.061 -12.054 -0L7 H21 H H 0 18.930 -19.363 -11.938 +0L7 O6 O6 O O 0 19.978 -17.992 -2.964 +0L7 C6 C6 C CR6 0 19.695 -18.927 -3.729 +0L7 N1 N1 N NH1 0 19.653 -20.215 -3.253 +0L7 C2 C2 C CR6 0 19.350 -21.309 -4.016 +0L7 N2 N2 N NH2 0 19.350 -22.509 -3.405 +0L7 N3 N3 N N20 0 19.061 -21.228 -5.314 +0L7 C5 C5 C CR56 0 19.386 -18.822 -5.117 +0L7 C4 C4 C CR56 0 19.087 -19.979 -5.831 +0L7 C7 C7 C CR5 0 19.302 -17.726 -6.038 +0L7 C32 C32 C CSP 0 19.529 -16.349 -5.738 +0L7 C33 C33 C CSP 0 19.706 -15.192 -5.492 +0L7 C34 C34 C CH2 0 19.907 -13.769 -5.206 +0L7 C35 C35 C CH2 0 20.056 -13.469 -3.712 +0L7 C36 C36 C CH2 0 21.462 -13.687 -3.151 +0L7 N37 N37 N N32 0 21.811 -15.085 -2.860 +0L7 C8 C8 C CR15 0 18.955 -18.250 -7.258 +0L7 N9 N9 N NH0 0 18.830 -19.633 -7.135 +0L7 "C1'" C1* C CH1 0 18.470 -20.569 -8.188 +0L7 "C2'" C2* C CH2 0 16.972 -20.835 -8.304 +0L7 "C3'" C3* C CH1 0 16.562 -20.101 -9.579 +0L7 "O3'" O3* O OH1 0 15.501 -20.766 -10.263 +0L7 "O4'" O4* O O2 0 18.910 -20.052 -9.452 +0L7 "C4'" C4* C CH1 0 17.843 -20.162 -10.418 +0L7 "C5'" C5* C CH2 0 18.012 -19.098 -11.478 +0L7 "O5'" O5* O O2 0 18.220 -17.795 -10.860 +0L7 PA PA P P 0 18.708 -16.591 -11.797 +0L7 O1A O1A O OP -1 18.766 -15.353 -10.980 +0L7 O2A O2A O O 0 19.940 -16.968 -12.538 +0L7 O3A O3A O O2 0 17.501 -16.429 -12.838 +0L7 PB PB P P 0 17.383 -15.732 -14.276 +0L7 O1B O1B O O 0 18.372 -16.352 -15.183 +0L7 O2B O2B O OP -1 15.958 -15.691 -14.664 +0L7 O3B O3B O O2 0 17.864 -14.243 -13.938 +0L7 PG PG P P 0 18.183 -12.957 -14.870 +0L7 O3G O3G O O 0 16.838 -12.384 -15.272 +0L7 O2G O2G O OP -1 18.990 -12.005 -14.008 +0L7 O1G O1G O OP -1 18.972 -13.482 -16.054 +0L7 H1 H1 H H 0 19.834 -20.321 -2.412 +0L7 H2 H2 H H 0 19.160 -23.230 -3.868 +0L7 H3 H3 H H 0 19.538 -22.583 -2.551 +0L7 H4 H4 H H 0 19.143 -13.264 -5.552 +0L7 H5 H5 H H 0 20.699 -13.451 -5.689 +0L7 H6 H6 H H 0 19.428 -14.036 -3.213 +0L7 H7 H7 H H 0 19.797 -12.535 -3.554 +0L7 H8 H8 H H 0 21.540 -13.182 -2.311 +0L7 H9 H9 H H 0 22.138 -13.322 -3.766 +0L7 H10 H10 H H 0 22.598 -15.108 -2.465 +0L7 H11 H11 H H 0 21.879 -15.542 -3.611 +0L7 H13 H13 H H 0 18.831 -17.755 -8.050 +0L7 H14 H14 H H 0 18.928 -21.424 -8.024 +0L7 H15 H15 H H 0 16.792 -21.785 -8.377 +0L7 H16 H16 H H 0 16.496 -20.485 -7.535 +0L7 H17 H17 H H 0 16.312 -19.162 -9.379 +0L7 H18 H18 H H 0 14.775 -20.636 -9.860 +0L7 H19 H19 H H 0 17.896 -21.048 -10.865 +0L7 H20 H20 H H 0 18.790 -19.327 -12.048 +0L7 H21 H21 H H 0 17.205 -19.070 -12.055 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0L7 O6 O(C[6a]C[5a,6a]N[6a]) +0L7 C6 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a]H)(O){1|C<2>,1|C<3>,1|N<2>,2|N<3>} +0L7 N1 N[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]N)(H){2|C<3>} +0L7 C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a]H)(NHH){1|C<3>,1|N<3>,1|O<1>} +0L7 N2 N(C[6a]N[6a]2)(H)2 +0L7 N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){1|C<4>,1|H<1>,3|C<3>} +0L7 C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]O){1|C<3>,1|C<4>,2|H<1>} +0L7 C4 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<2>,1|C<4>,1|O<1>,1|O<2>,2|H<1>,2|N<3>} +0L7 C7 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC){1|C<4>,1|N<2>,1|N<3>,1|O<1>} +0L7 C32 C(C[5a]C[5a,6a]C[5a])(CC) +0L7 C33 C(CC[5a])(CCHH) +0L7 C34 C(CCHH)(CC)(H)2 +0L7 C35 C(CCHH)(CHHN)(H)2 +0L7 C36 C(CCHH)(NHH)(H)2 +0L7 N37 N(CCHH)(H)2 +0L7 C8 C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +0L7 N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H){1|C<2>,2|C<3>,2|C<4>,2|H<1>} +0L7 "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(O[5]C[5])(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>,3|H<1>} +0L7 "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(H)2{1|C<4>,1|H<1>,2|C<3>} +0L7 "C3'" C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +0L7 "O3'" O(C[5]C[5]2H)(H) +0L7 "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){1|O<2>,2|C<3>,3|H<1>} +0L7 "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>} +0L7 "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +0L7 "O5'" O(CC[5]HH)(PO3) +0L7 PA P(OC)(OP)(O)2 +0L7 O1A O(PO3) +0L7 O2A O(PO3) +0L7 O3A O(PO3)2 +0L7 PB P(OP)2(O)2 +0L7 O1B O(PO3) +0L7 O2B O(PO3) +0L7 O3B O(PO3)2 +0L7 PG P(OP)(O)3 +0L7 O3G O(PO3) +0L7 O2G O(PO3) +0L7 O1G O(PO3) +0L7 H1 H(N[6a]C[6a]2) +0L7 H2 H(NC[6a]H) +0L7 H3 H(NC[6a]H) +0L7 H4 H(CCCH) +0L7 H5 H(CCCH) +0L7 H6 H(CCCH) +0L7 H7 H(CCCH) +0L7 H8 H(CCHN) +0L7 H9 H(CCHN) +0L7 H10 H(NCH) +0L7 H11 H(NCH) +0L7 H13 H(C[5a]C[5a]N[5a]) +0L7 H14 H(C[5]N[5a]C[5]O[5]) +0L7 H15 H(C[5]C[5]2H) +0L7 H16 H(C[5]C[5]2H) +0L7 H17 H(C[5]C[5]2O) +0L7 H18 H(OC[5]) +0L7 H19 H(C[5]C[5]O[5]C) +0L7 H20 H(CC[5]HO) +0L7 H21 H(CC[5]HO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0L7 PG O3G DOUBLE n 1.509 0.0200 1.509 0.0200 -0L7 PG O1G SINGLE n 1.509 0.0200 1.509 0.0200 -0L7 PG O2G SINGLE n 1.509 0.0200 1.509 0.0200 -0L7 O3B PG SINGLE n 1.614 0.0178 1.614 0.0178 -0L7 PB O1B DOUBLE n 1.493 0.0157 1.493 0.0157 -0L7 PA O2A DOUBLE n 1.493 0.0122 1.493 0.0122 -0L7 PB O3B SINGLE n 1.601 0.0114 1.601 0.0114 -0L7 PB O2B SINGLE n 1.493 0.0157 1.493 0.0157 -0L7 O3A PB SINGLE n 1.601 0.0114 1.601 0.0114 -0L7 "C5'" "O5'" SINGLE n 1.450 0.0166 1.450 0.0166 -0L7 "C4'" "C5'" SINGLE n 1.509 0.0100 1.509 0.0100 -0L7 PA O3A SINGLE n 1.604 0.0133 1.604 0.0133 -0L7 "O5'" PA SINGLE n 1.604 0.0133 1.604 0.0133 -0L7 PA O1A SINGLE n 1.493 0.0122 1.493 0.0122 -0L7 "C3'" "O3'" SINGLE n 1.424 0.0100 1.424 0.0100 -0L7 "C3'" "C4'" SINGLE n 1.526 0.0115 1.526 0.0115 -0L7 "O4'" "C4'" SINGLE n 1.442 0.0100 1.442 0.0100 -0L7 "C2'" "C3'" SINGLE n 1.526 0.0101 1.526 0.0101 -0L7 "C1'" "O4'" SINGLE n 1.432 0.0100 1.432 0.0100 -0L7 "C1'" "C2'" SINGLE n 1.522 0.0127 1.522 0.0127 -0L7 N9 "C1'" SINGLE n 1.458 0.0200 1.458 0.0200 -0L7 C8 N9 SINGLE y 1.376 0.0200 1.376 0.0200 -0L7 C7 C8 DOUBLE y 1.379 0.0200 1.379 0.0200 -0L7 C4 N9 SINGLE y 1.372 0.0100 1.372 0.0100 -0L7 C7 C32 SINGLE n 1.421 0.0102 1.421 0.0102 -0L7 C5 C7 SINGLE y 1.438 0.0100 1.438 0.0100 -0L7 C32 C33 TRIPLE n 1.192 0.0100 1.192 0.0100 -0L7 N3 C4 SINGLE y 1.359 0.0100 1.359 0.0100 -0L7 C5 C4 DOUBLE y 1.397 0.0119 1.397 0.0119 -0L7 C33 C34 SINGLE n 1.468 0.0104 1.468 0.0104 -0L7 C34 C35 SINGLE n 1.527 0.0100 1.527 0.0100 -0L7 C2 N3 DOUBLE y 1.332 0.0108 1.332 0.0108 -0L7 C6 C5 SINGLE y 1.422 0.0154 1.422 0.0154 -0L7 C35 C36 SINGLE n 1.518 0.0116 1.518 0.0116 -0L7 C2 N2 SINGLE n 1.340 0.0101 1.340 0.0101 -0L7 N1 C2 SINGLE y 1.374 0.0100 1.374 0.0100 -0L7 C6 N1 SINGLE y 1.395 0.0119 1.395 0.0119 -0L7 O6 C6 DOUBLE n 1.242 0.0112 1.242 0.0112 -0L7 C36 N37 SINGLE n 1.466 0.0117 1.466 0.0117 -0L7 N1 H1 SINGLE n 1.016 0.0100 0.895 0.0200 -0L7 N2 H2 SINGLE n 1.016 0.0100 0.877 0.0200 -0L7 N2 H3 SINGLE n 1.016 0.0100 0.877 0.0200 -0L7 C34 H4 SINGLE n 1.089 0.0100 0.983 0.0183 -0L7 C34 H5 SINGLE n 1.089 0.0100 0.983 0.0183 -0L7 C35 H6 SINGLE n 1.089 0.0100 0.980 0.0150 -0L7 C35 H7 SINGLE n 1.089 0.0100 0.980 0.0150 -0L7 C36 H8 SINGLE n 1.089 0.0100 0.979 0.0106 -0L7 C36 H9 SINGLE n 1.089 0.0100 0.979 0.0106 -0L7 N37 H10 SINGLE n 1.036 0.0160 0.888 0.0200 -0L7 N37 H11 SINGLE n 1.036 0.0160 0.888 0.0200 -0L7 C8 H13 SINGLE n 1.082 0.0130 0.941 0.0142 -0L7 "C1'" H14 SINGLE n 1.089 0.0100 0.984 0.0140 -0L7 "C2'" H15 SINGLE n 1.089 0.0100 0.977 0.0113 -0L7 "C2'" H16 SINGLE n 1.089 0.0100 0.977 0.0113 -0L7 "C3'" H17 SINGLE n 1.089 0.0100 0.988 0.0189 -0L7 "O3'" H18 SINGLE n 0.970 0.0120 0.849 0.0200 -0L7 "C4'" H19 SINGLE n 1.089 0.0100 0.987 0.0170 -0L7 "C5'" H20 SINGLE n 1.089 0.0100 0.989 0.0200 -0L7 "C5'" H21 SINGLE n 1.089 0.0100 0.989 0.0200 +0L7 PG O3G DOUBLE n 1.516 0.0200 1.516 0.0200 +0L7 PG O1G SINGLE n 1.516 0.0200 1.516 0.0200 +0L7 PG O2G SINGLE n 1.516 0.0200 1.516 0.0200 +0L7 O3B PG SINGLE n 1.620 0.0143 1.620 0.0143 +0L7 PB O1B DOUBLE n 1.478 0.0100 1.478 0.0100 +0L7 PA O2A DOUBLE n 1.485 0.0100 1.485 0.0100 +0L7 PB O3B SINGLE n 1.601 0.0108 1.601 0.0108 +0L7 PB O2B SINGLE n 1.478 0.0100 1.478 0.0100 +0L7 O3A PB SINGLE n 1.602 0.0126 1.602 0.0126 +0L7 "C5'" "O5'" SINGLE n 1.445 0.0200 1.445 0.0200 +0L7 "C4'" "C5'" SINGLE n 1.507 0.0100 1.507 0.0100 +0L7 PA O3A SINGLE n 1.600 0.0185 1.600 0.0185 +0L7 "O5'" PA SINGLE n 1.598 0.0100 1.598 0.0100 +0L7 PA O1A SINGLE n 1.485 0.0100 1.485 0.0100 +0L7 "C3'" "O3'" SINGLE n 1.425 0.0128 1.425 0.0128 +0L7 "C3'" "C4'" SINGLE n 1.530 0.0119 1.530 0.0119 +0L7 "O4'" "C4'" SINGLE n 1.444 0.0100 1.444 0.0100 +0L7 "C2'" "C3'" SINGLE n 1.526 0.0100 1.526 0.0100 +0L7 "C1'" "O4'" SINGLE n 1.431 0.0110 1.431 0.0110 +0L7 "C1'" "C2'" SINGLE n 1.521 0.0120 1.521 0.0120 +0L7 N9 "C1'" SINGLE n 1.451 0.0100 1.451 0.0100 +0L7 C8 N9 SINGLE y 1.392 0.0100 1.392 0.0100 +0L7 C7 C8 DOUBLE y 1.376 0.0154 1.376 0.0154 +0L7 C4 N9 SINGLE y 1.370 0.0100 1.370 0.0100 +0L7 C7 C32 SINGLE n 1.427 0.0100 1.427 0.0100 +0L7 C5 C7 SINGLE y 1.436 0.0100 1.436 0.0100 +0L7 C32 C33 TRIPLE n 1.196 0.0100 1.196 0.0100 +0L7 N3 C4 SINGLE y 1.349 0.0100 1.349 0.0100 +0L7 C5 C4 DOUBLE y 1.390 0.0100 1.390 0.0100 +0L7 C33 C34 SINGLE n 1.464 0.0100 1.464 0.0100 +0L7 C34 C35 SINGLE n 1.528 0.0100 1.528 0.0100 +0L7 C2 N3 DOUBLE y 1.330 0.0116 1.330 0.0116 +0L7 C6 C5 SINGLE y 1.427 0.0100 1.427 0.0100 +0L7 C35 C36 SINGLE n 1.517 0.0200 1.517 0.0200 +0L7 C2 N2 SINGLE n 1.341 0.0143 1.341 0.0143 +0L7 N1 C2 SINGLE y 1.368 0.0126 1.368 0.0126 +0L7 C6 N1 SINGLE y 1.382 0.0200 1.382 0.0200 +0L7 O6 C6 DOUBLE n 1.241 0.0103 1.241 0.0103 +0L7 C36 N37 SINGLE n 1.467 0.0200 1.467 0.0200 +0L7 N1 H1 SINGLE n 1.013 0.0120 0.867 0.0100 +0L7 N2 H2 SINGLE n 1.013 0.0120 0.877 0.0200 +0L7 N2 H3 SINGLE n 1.013 0.0120 0.877 0.0200 +0L7 C34 H4 SINGLE n 1.092 0.0100 0.979 0.0200 +0L7 C34 H5 SINGLE n 1.092 0.0100 0.979 0.0200 +0L7 C35 H6 SINGLE n 1.092 0.0100 0.982 0.0149 +0L7 C35 H7 SINGLE n 1.092 0.0100 0.982 0.0149 +0L7 C36 H8 SINGLE n 1.092 0.0100 0.983 0.0200 +0L7 C36 H9 SINGLE n 1.092 0.0100 0.983 0.0200 +0L7 N37 H10 SINGLE n 1.018 0.0520 0.881 0.0200 +0L7 N37 H11 SINGLE n 1.018 0.0520 0.881 0.0200 +0L7 C8 H13 SINGLE n 1.085 0.0150 0.942 0.0157 +0L7 "C1'" H14 SINGLE n 1.092 0.0100 0.984 0.0128 +0L7 "C2'" H15 SINGLE n 1.092 0.0100 0.970 0.0100 +0L7 "C2'" H16 SINGLE n 1.092 0.0100 0.970 0.0100 +0L7 "C3'" H17 SINGLE n 1.092 0.0100 0.991 0.0181 +0L7 "O3'" H18 SINGLE n 0.972 0.0180 0.839 0.0200 +0L7 "C4'" H19 SINGLE n 1.092 0.0100 0.990 0.0200 +0L7 "C5'" H20 SINGLE n 1.092 0.0100 0.991 0.0200 +0L7 "C5'" H21 SINGLE n 1.092 0.0100 0.991 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -154,110 +217,111 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0L7 C5 C6 N1 114.445 1.50 -0L7 C5 C6 O6 125.921 1.50 -0L7 N1 C6 O6 119.634 1.50 -0L7 C2 N1 C6 123.892 1.50 -0L7 C2 N1 H1 118.339 2.71 -0L7 C6 N1 H1 117.769 1.86 -0L7 N3 C2 N2 119.871 1.50 -0L7 N3 C2 N1 123.503 1.50 -0L7 N2 C2 N1 116.626 1.50 -0L7 C2 N2 H2 119.868 1.50 -0L7 C2 N2 H3 119.868 1.50 -0L7 H2 N2 H3 120.263 1.96 -0L7 C4 N3 C2 114.066 1.50 -0L7 C7 C5 C4 106.087 1.50 -0L7 C7 C5 C6 134.797 2.09 -0L7 C4 C5 C6 119.116 1.50 -0L7 N9 C4 N3 126.600 1.50 -0L7 N9 C4 C5 108.422 1.69 -0L7 N3 C4 C5 124.978 1.50 -0L7 C8 C7 C32 126.401 1.89 -0L7 C8 C7 C5 106.635 1.50 -0L7 C32 C7 C5 126.964 3.00 -0L7 C7 C32 C33 177.524 1.50 -0L7 C32 C33 C34 176.661 1.84 -0L7 C33 C34 C35 111.839 1.50 -0L7 C33 C34 H4 108.676 3.00 -0L7 C33 C34 H5 108.676 3.00 -0L7 C35 C34 H4 108.846 1.50 -0L7 C35 C34 H5 108.846 1.50 -0L7 H4 C34 H5 107.879 1.85 -0L7 C34 C35 C36 112.881 1.50 -0L7 C34 C35 H6 108.773 1.50 -0L7 C34 C35 H7 108.773 1.50 -0L7 C36 C35 H6 108.630 1.50 -0L7 C36 C35 H7 108.630 1.50 -0L7 H6 C35 H7 107.927 1.57 -0L7 C35 C36 N37 114.751 2.00 -0L7 C35 C36 H8 108.627 1.50 -0L7 C35 C36 H9 108.627 1.50 -0L7 N37 C36 H8 108.763 1.50 -0L7 N37 C36 H9 108.763 1.50 -0L7 H8 C36 H9 107.806 1.50 -0L7 C36 N37 H10 110.839 3.00 -0L7 C36 N37 H11 110.839 3.00 -0L7 H10 N37 H11 107.243 3.00 -0L7 N9 C8 C7 108.010 2.05 -0L7 N9 C8 H13 124.765 2.19 -0L7 C7 C8 H13 127.226 1.50 -0L7 "C1'" N9 C8 126.078 2.46 -0L7 "C1'" N9 C4 125.158 1.54 -0L7 C8 N9 C4 107.594 1.50 -0L7 "O4'" "C1'" "C2'" 106.035 1.50 -0L7 "O4'" "C1'" N9 108.167 1.51 -0L7 "O4'" "C1'" H14 109.059 1.50 -0L7 "C2'" "C1'" N9 113.752 2.20 -0L7 "C2'" "C1'" H14 109.272 1.50 -0L7 N9 "C1'" H14 109.246 1.50 -0L7 "C3'" "C2'" "C1'" 102.663 1.50 -0L7 "C3'" "C2'" H15 111.194 1.50 -0L7 "C3'" "C2'" H16 111.194 1.50 -0L7 "C1'" "C2'" H15 111.213 1.50 -0L7 "C1'" "C2'" H16 111.213 1.50 -0L7 H15 "C2'" H16 109.148 1.50 -0L7 "O3'" "C3'" "C4'" 110.527 2.37 -0L7 "O3'" "C3'" "C2'" 111.424 1.96 -0L7 "O3'" "C3'" H17 110.713 1.50 -0L7 "C4'" "C3'" "C2'" 102.433 1.50 -0L7 "C4'" "C3'" H17 110.775 1.50 -0L7 "C2'" "C3'" H17 110.846 1.50 -0L7 "C3'" "O3'" H18 109.026 2.38 -0L7 "C4'" "O4'" "C1'" 108.795 1.50 -0L7 "C5'" "C4'" "C3'" 114.866 1.63 -0L7 "C5'" "C4'" "O4'" 109.123 1.50 -0L7 "C5'" "C4'" H19 108.268 1.50 -0L7 "C3'" "C4'" "O4'" 105.506 1.50 -0L7 "C3'" "C4'" H19 109.069 1.50 -0L7 "O4'" "C4'" H19 108.947 1.50 -0L7 "O5'" "C5'" "C4'" 109.342 1.50 -0L7 "O5'" "C5'" H20 109.845 1.50 -0L7 "O5'" "C5'" H21 109.845 1.50 -0L7 "C4'" "C5'" H20 109.624 1.50 -0L7 "C4'" "C5'" H21 109.624 1.50 -0L7 H20 "C5'" H21 108.472 1.50 -0L7 "C5'" "O5'" PA 118.553 2.41 -0L7 O2A PA O3A 108.816 2.14 -0L7 O2A PA "O5'" 109.410 1.50 -0L7 O2A PA O1A 118.411 2.35 -0L7 O3A PA "O5'" 101.065 1.97 -0L7 O3A PA O1A 108.816 2.14 -0L7 "O5'" PA O1A 109.410 1.50 -0L7 PB O3A PA 132.542 3.00 -0L7 O1B PB O3B 108.678 2.29 -0L7 O1B PB O2B 119.630 1.50 -0L7 O1B PB O3A 108.678 2.29 -0L7 O3B PB O2B 108.678 2.29 -0L7 O3B PB O3A 100.890 2.10 -0L7 O2B PB O3A 108.678 2.29 -0L7 PG O3B PB 132.584 3.00 -0L7 O3G PG O1G 112.716 1.50 -0L7 O3G PG O2G 112.716 1.50 -0L7 O3G PG O3B 105.965 2.38 -0L7 O1G PG O2G 112.716 1.50 -0L7 O1G PG O3B 105.965 2.38 -0L7 O2G PG O3B 105.965 2.38 +0L7 C5 C6 N1 114.215 1.50 +0L7 C5 C6 O6 126.005 2.09 +0L7 N1 C6 O6 119.779 1.50 +0L7 C2 N1 C6 125.232 1.50 +0L7 C2 N1 H1 118.072 2.97 +0L7 C6 N1 H1 116.696 3.00 +0L7 N3 C2 N2 119.994 1.50 +0L7 N3 C2 N1 123.160 1.50 +0L7 N2 C2 N1 116.846 1.50 +0L7 C2 N2 H2 119.712 3.00 +0L7 C2 N2 H3 119.712 3.00 +0L7 H2 N2 H3 120.576 3.00 +0L7 C4 N3 C2 113.870 1.50 +0L7 C7 C5 C4 107.133 1.51 +0L7 C7 C5 C6 134.112 3.00 +0L7 C4 C5 C6 118.755 1.50 +0L7 N9 C4 N3 127.058 1.61 +0L7 N9 C4 C5 108.175 1.50 +0L7 N3 C4 C5 124.767 1.50 +0L7 C8 C7 C32 126.173 3.00 +0L7 C8 C7 C5 107.678 1.50 +0L7 C32 C7 C5 126.149 3.00 +0L7 C7 C32 C33 180.000 3.00 +0L7 C32 C33 C34 180.000 3.00 +0L7 C33 C34 C35 112.168 2.27 +0L7 C33 C34 H4 109.206 1.50 +0L7 C33 C34 H5 109.206 1.50 +0L7 C35 C34 H4 108.972 1.90 +0L7 C35 C34 H5 108.972 1.90 +0L7 H4 C34 H5 107.484 3.00 +0L7 C34 C35 C36 112.759 1.81 +0L7 C34 C35 H6 108.912 1.87 +0L7 C34 C35 H7 108.912 1.87 +0L7 C36 C35 H6 108.846 1.54 +0L7 C36 C35 H7 108.846 1.54 +0L7 H6 C35 H7 107.958 2.23 +0L7 C35 C36 N37 114.066 3.00 +0L7 C35 C36 H8 109.277 3.00 +0L7 C35 C36 H9 109.277 3.00 +0L7 N37 C36 H8 108.448 3.00 +0L7 N37 C36 H9 108.448 3.00 +0L7 H8 C36 H9 107.705 3.00 +0L7 C36 N37 H10 109.340 3.00 +0L7 C36 N37 H11 109.340 3.00 +0L7 H10 N37 H11 108.079 3.00 +0L7 N9 C8 C7 108.840 1.50 +0L7 N9 C8 H13 125.678 1.50 +0L7 C7 C8 H13 125.483 1.50 +0L7 "C1'" N9 C8 126.402 1.50 +0L7 "C1'" N9 C4 125.423 1.50 +0L7 C8 N9 C4 108.175 1.50 +0L7 "O4'" "C1'" "C2'" 106.199 1.82 +0L7 "O4'" "C1'" N9 108.533 1.50 +0L7 "O4'" "C1'" H14 109.179 1.50 +0L7 "C2'" "C1'" N9 114.898 1.86 +0L7 "C2'" "C1'" H14 109.048 1.50 +0L7 N9 "C1'" H14 109.172 1.50 +0L7 "C3'" "C2'" "C1'" 102.504 1.94 +0L7 "C3'" "C2'" H15 111.186 1.50 +0L7 "C3'" "C2'" H16 111.186 1.50 +0L7 "C1'" "C2'" H15 111.303 1.50 +0L7 "C1'" "C2'" H16 111.303 1.50 +0L7 H15 "C2'" H16 109.191 1.50 +0L7 "O3'" "C3'" "C4'" 110.611 3.00 +0L7 "O3'" "C3'" "C2'" 111.092 3.00 +0L7 "O3'" "C3'" H17 110.786 1.88 +0L7 "C4'" "C3'" "C2'" 102.567 1.50 +0L7 "C4'" "C3'" H17 110.734 1.65 +0L7 "C2'" "C3'" H17 110.933 1.50 +0L7 "C3'" "O3'" H18 108.690 3.00 +0L7 "C4'" "O4'" "C1'" 109.382 3.00 +0L7 "C5'" "C4'" "C3'" 113.954 2.40 +0L7 "C5'" "C4'" "O4'" 109.154 1.50 +0L7 "C5'" "C4'" H19 108.351 1.59 +0L7 "C3'" "C4'" "O4'" 105.638 1.50 +0L7 "C3'" "C4'" H19 109.033 1.50 +0L7 "O4'" "C4'" H19 109.120 1.50 +0L7 "O5'" "C5'" "C4'" 109.454 1.61 +0L7 "O5'" "C5'" H20 109.882 1.50 +0L7 "O5'" "C5'" H21 109.882 1.50 +0L7 "C4'" "C5'" H20 109.589 1.50 +0L7 "C4'" "C5'" H21 109.589 1.50 +0L7 H20 "C5'" H21 108.471 1.50 +0L7 "C5'" "O5'" PA 116.362 1.50 +0L7 O2A PA O3A 109.053 3.00 +0L7 O2A PA "O5'" 109.340 2.31 +0L7 O2A PA O1A 118.805 3.00 +0L7 O3A PA "O5'" 100.137 3.00 +0L7 O3A PA O1A 109.053 3.00 +0L7 "O5'" PA O1A 109.340 2.31 +0L7 PB O3A PA 133.108 3.00 +0L7 O1B PB O3B 108.634 3.00 +0L7 O1B PB O2B 119.776 1.50 +0L7 O1B PB O3A 108.634 3.00 +0L7 O3B PB O2B 108.634 3.00 +0L7 O3B PB O3A 100.990 3.00 +0L7 O2B PB O3A 108.634 3.00 +0L7 PG O3B PB 132.613 3.00 +0L7 O3G PG O1G 112.609 3.00 +0L7 O3G PG O2G 112.609 3.00 +0L7 O3G PG O3B 106.004 3.00 +0L7 O1G PG O2G 112.609 3.00 +0L7 O1G PG O3B 106.004 3.00 +0L7 O2G PG O3B 106.004 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -268,37 +332,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0L7 sp3_sp3_64 C32 C33 C34 C35 180.000 10.0 3 -0L7 sp3_sp3_67 C33 C34 C35 C36 180.000 10.0 3 -0L7 sp3_sp3_76 C34 C35 C36 N37 180.000 10.0 3 -0L7 sp3_sp3_85 C35 C36 N37 H10 180.000 10.0 3 -0L7 const_26 C7 C8 N9 "C1'" 180.000 10.0 2 -0L7 sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 10.0 6 -0L7 sp3_sp3_55 "O4'" "C1'" "C2'" "C3'" 180.000 10.0 3 -0L7 sp3_sp3_1 "C2'" "C1'" "O4'" "C4'" 60.000 10.0 3 -0L7 sp3_sp3_17 "C1'" "C2'" "C3'" "O3'" 60.000 10.0 3 -0L7 sp3_sp3_52 "C4'" "C3'" "O3'" H18 180.000 10.0 3 -0L7 sp3_sp3_11 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 -0L7 const_35 O6 C6 N1 C2 180.000 10.0 2 -0L7 const_sp2_sp2_4 C7 C5 C6 O6 0.000 5.0 2 -0L7 sp3_sp3_5 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 -0L7 sp3_sp3_37 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 -0L7 sp3_sp3_34 "C4'" "C5'" "O5'" PA 180.000 10.0 3 -0L7 sp3_sp3_51 "C5'" "O5'" PA O2A 60.000 10.0 3 -0L7 sp3_sp3_48 PB O3A PA O2A 60.000 10.0 3 -0L7 sp3_sp3_33 PA O3A PB O1B 60.000 10.0 3 -0L7 sp3_sp3_30 PG O3B PB O1B 60.000 10.0 3 -0L7 const_15 N2 C2 N1 C6 180.000 10.0 2 -0L7 sp3_sp3_27 PB O3B PG O3G 60.000 10.0 3 -0L7 sp2_sp2_3 N3 C2 N2 H2 0.000 5.0 2 -0L7 const_12 N2 C2 N3 C4 180.000 10.0 2 -0L7 const_10 N9 C4 N3 C2 180.000 10.0 2 -0L7 const_sp2_sp2_5 N9 C4 C5 C7 0.000 5.0 2 -0L7 const_18 C4 C5 C7 C32 180.000 10.0 2 -0L7 const_32 N3 C4 N9 "C1'" 0.000 10.0 2 -0L7 const_23 C32 C7 C8 N9 180.000 10.0 2 -0L7 other_tor_1 C33 C32 C7 C8 90.000 10.0 1 -0L7 other_tor_3 C7 C32 C33 C34 180.000 10.0 1 +0L7 sp3_sp3_1 C33 C34 C35 C36 180.000 10.0 3 +0L7 sp3_sp3_2 C34 C35 C36 N37 180.000 10.0 3 +0L7 sp3_sp3_3 C35 C36 N37 H10 180.000 10.0 3 +0L7 const_0 C7 C8 N9 "C1'" 180.000 0.0 1 +0L7 sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 +0L7 sp3_sp3_4 "O4'" "C1'" "C2'" "C3'" 180.000 10.0 3 +0L7 sp3_sp3_5 "C2'" "C1'" "O4'" "C4'" 60.000 10.0 3 +0L7 sp3_sp3_6 "C1'" "C2'" "C3'" "O3'" 60.000 10.0 3 +0L7 sp3_sp3_7 "C4'" "C3'" "O3'" H18 180.000 10.0 3 +0L7 sp3_sp3_8 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +0L7 const_1 O6 C6 N1 C2 180.000 0.0 1 +0L7 const_2 C7 C5 C6 O6 0.000 0.0 1 +0L7 sp3_sp3_9 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 +0L7 sp3_sp3_10 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +0L7 sp3_sp3_11 "C4'" "C5'" "O5'" PA 180.000 10.0 3 +0L7 sp3_sp3_12 "C5'" "O5'" PA O2A 60.000 10.0 3 +0L7 sp3_sp3_13 PB O3A PA O2A 60.000 10.0 3 +0L7 sp3_sp3_14 PA O3A PB O1B 60.000 10.0 3 +0L7 sp3_sp3_15 PG O3B PB O1B 60.000 10.0 3 +0L7 const_3 N2 C2 N1 C6 180.000 0.0 1 +0L7 sp3_sp3_16 PB O3B PG O3G 60.000 10.0 3 +0L7 sp2_sp2_1 N3 C2 N2 H2 0.000 5.0 2 +0L7 const_4 N2 C2 N3 C4 180.000 0.0 1 +0L7 const_5 N9 C4 N3 C2 180.000 0.0 1 +0L7 const_6 N9 C4 C5 C7 0.000 0.0 1 +0L7 const_7 C4 C5 C7 C32 180.000 0.0 1 +0L7 const_8 N3 C4 N9 "C1'" 0.000 0.0 1 +0L7 const_9 C32 C7 C8 N9 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -307,55 +369,86 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -0L7 chir_1 "C1'" "O4'" N9 "C2'" negative -0L7 chir_2 "C3'" "O3'" "C4'" "C2'" positive -0L7 chir_3 "C4'" "O4'" "C3'" "C5'" negative -0L7 chir_4 PA O3A "O5'" O1A both -0L7 chir_5 PB O3A O3B O2B both -0L7 chir_6 PG O3B O1G O2G both +0L7 chir_1 "C1'" "O4'" N9 "C2'" negative +0L7 chir_2 "C3'" "O3'" "C4'" "C2'" positive +0L7 chir_3 "C4'" "O4'" "C3'" "C5'" negative +0L7 chir_4 PA O3A "O5'" O1A both +0L7 chir_5 PB O3A O3B O2B both +0L7 chir_6 PG O3B O1G O2G both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0L7 plan-1 "C1'" 0.020 -0L7 plan-1 C2 0.020 -0L7 plan-1 C32 0.020 -0L7 plan-1 C4 0.020 -0L7 plan-1 C5 0.020 -0L7 plan-1 C6 0.020 -0L7 plan-1 C7 0.020 -0L7 plan-1 C8 0.020 -0L7 plan-1 H1 0.020 -0L7 plan-1 H13 0.020 -0L7 plan-1 N1 0.020 -0L7 plan-1 N2 0.020 -0L7 plan-1 N3 0.020 -0L7 plan-1 N9 0.020 -0L7 plan-1 O6 0.020 -0L7 plan-2 C2 0.020 -0L7 plan-2 H2 0.020 -0L7 plan-2 H3 0.020 -0L7 plan-2 N2 0.020 +0L7 plan-1 "C1'" 0.020 +0L7 plan-1 C32 0.020 +0L7 plan-1 C4 0.020 +0L7 plan-1 C5 0.020 +0L7 plan-1 C6 0.020 +0L7 plan-1 C7 0.020 +0L7 plan-1 C8 0.020 +0L7 plan-1 H13 0.020 +0L7 plan-1 N3 0.020 +0L7 plan-1 N9 0.020 +0L7 plan-2 C2 0.020 +0L7 plan-2 C4 0.020 +0L7 plan-2 C5 0.020 +0L7 plan-2 C6 0.020 +0L7 plan-2 C7 0.020 +0L7 plan-2 H1 0.020 +0L7 plan-2 N1 0.020 +0L7 plan-2 N2 0.020 +0L7 plan-2 N3 0.020 +0L7 plan-2 N9 0.020 +0L7 plan-2 O6 0.020 +0L7 plan-3 C2 0.020 +0L7 plan-3 H2 0.020 +0L7 plan-3 H3 0.020 +0L7 plan-3 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0L7 ring-1 C5 YES +0L7 ring-1 C4 YES +0L7 ring-1 C7 YES +0L7 ring-1 C8 YES +0L7 ring-1 N9 YES +0L7 ring-2 C1' NO +0L7 ring-2 C2' NO +0L7 ring-2 C3' NO +0L7 ring-2 O4' NO +0L7 ring-2 C4' NO +0L7 ring-3 C6 YES +0L7 ring-3 N1 YES +0L7 ring-3 C2 YES +0L7 ring-3 N3 YES +0L7 ring-3 C5 YES +0L7 ring-3 C4 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0L7 SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2c1N=C(N)NC(=O)c1c(C#CCCCN)c2)CC3O -0L7 InChI InChI 1.03 InChI=1S/C16H24N5O13P3/c17-5-3-1-2-4-9-7-21(14-13(9)15(23)20-16(18)19-14)12-6-10(22)11(32-12)8-31-36(27,28)34-37(29,30)33-35(24,25)26/h7,10-12,22H,1,3,5-6,8,17H2,(H,27,28)(H,29,30)(H2,24,25,26)(H3,18,19,20,23)/t10-,11+,12+/m0/s1 -0L7 InChIKey InChI 1.03 XIWGGMXHUSVMFH-QJPTWQEYSA-N -0L7 SMILES_CANONICAL CACTVS 3.370 NCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c3N=C(N)NC(=O)c13 -0L7 SMILES CACTVS 3.370 NCCCC#Cc1cn([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c3N=C(N)NC(=O)c13 -0L7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1c(c2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N)C#CCCCN -0L7 SMILES "OpenEye OEToolkits" 1.7.6 c1c(c2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N)C#CCCCN +0L7 SMILES ACDLabs 12.01 "O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2c1N=C(N)NC(=O)c1c(C#CCCCN)c2)CC3O" +0L7 InChI InChI 1.03 "InChI=1S/C16H24N5O13P3/c17-5-3-1-2-4-9-7-21(14-13(9)15(23)20-16(18)19-14)12-6-10(22)11(32-12)8-31-36(27,28)34-37(29,30)33-35(24,25)26/h7,10-12,22H,1,3,5-6,8,17H2,(H,27,28)(H,29,30)(H2,24,25,26)(H3,18,19,20,23)/t10-,11+,12+/m0/s1" +0L7 InChIKey InChI 1.03 XIWGGMXHUSVMFH-QJPTWQEYSA-N +0L7 SMILES_CANONICAL CACTVS 3.370 "NCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c3N=C(N)NC(=O)c13" +0L7 SMILES CACTVS 3.370 "NCCCC#Cc1cn([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c3N=C(N)NC(=O)c13" +0L7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(c2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N)C#CCCCN" +0L7 SMILES "OpenEye OEToolkits" 1.7.6 "c1c(c2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N)C#CCCCN" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0L7 acedrg 243 "dictionary generator" -0L7 acedrg_database 11 "data source" -0L7 rdkit 2017.03.2 "Chemoinformatics tool" -0L7 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0L7 acedrg 326 "dictionary generator" +0L7 acedrg_database 12 "data source" +0L7 rdkit 2023.03.3 "Chemoinformatics tool" +0L7 servalcat 0.4.120 'optimization tool' diff --git a/0/0LB.cif b/0/0LB.cif index fae48b3d9..0445ae2d6 100644 --- a/0/0LB.cif +++ b/0/0LB.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,144 +7,207 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0LB 0LB (1R,2R)-N-(1-cyanocyclopropyl)-2-{[4-(4-fluorophenyl)piperazin-1-yl]carbonyl}cyclohexanecarboxamide NON-POLYMER 56 29 . -# +0LB 0LB "(1R,2R)-N-(1-cyanocyclopropyl)-2-{[4-(4-fluorophenyl)piperazin-1-yl]carbonyl}cyclohexanecarboxamide" NON-POLYMER 56 29 . + data_comp_0LB -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0LB N29 N NSP 0 -1.556 3.465 14.303 -0LB C28 C CSP 0 -2.681 3.261 14.189 -0LB C25 C CT 0 -4.098 2.985 14.122 -0LB C27 C CH2 0 -5.035 4.113 13.804 -0LB C26 C CH2 0 -5.010 3.533 15.179 -0LB N24 N NH1 0 -4.369 1.698 13.562 -0LB C22 C C 0 -4.290 1.428 12.245 -0LB O23 O O 0 -4.022 2.291 11.402 -0LB C18 C CH1 0 -4.563 -0.004 11.814 -0LB C16 C CH2 0 -3.411 -0.538 10.944 -0LB C20 C CH1 0 -5.925 -0.131 11.105 -0LB C21 C CH2 0 -6.160 -1.546 10.548 -0LB C19 C CH2 0 -5.000 -2.014 9.677 -0LB C17 C CH2 0 -3.682 -1.946 10.428 -0LB C14 C C 0 -7.080 0.270 11.997 -0LB O15 O O 0 -7.271 -0.338 13.048 -0LB N8 N NT 0 -7.909 1.299 11.608 -0LB C10 C CH2 0 -8.725 1.167 10.396 -0LB C12 C CH2 0 -9.021 2.527 9.798 -0LB N11 N NR6 0 -9.645 3.405 10.795 -0LB C9 C CH2 0 -8.839 3.540 12.016 -0LB C7 C CH2 0 -8.524 2.181 12.607 -0LB C2 C CR6 0 -10.859 4.026 10.605 -0LB C4 C CR16 0 -11.910 3.856 11.520 -0LB C6 C CR16 0 -13.135 4.480 11.323 -0LB C5 C CR6 0 -13.302 5.264 10.211 -0LB F13 F F 0 -14.503 5.875 10.019 -0LB C3 C CR16 0 -12.310 5.460 9.285 -0LB C1 C CR16 0 -11.084 4.838 9.481 -0LB H3 H H 0 -4.644 5.001 13.673 -0LB H4 H H 0 -5.806 3.912 13.235 -0LB H5 H H 0 -4.604 4.065 15.893 -0LB H6 H H 0 -5.766 2.976 15.455 -0LB H7 H H 0 -4.603 1.056 14.104 -0LB H8 H H 0 -4.617 -0.581 12.625 -0LB H9 H H 0 -3.278 0.060 10.182 -0LB H10 H H 0 -2.587 -0.542 11.470 -0LB H11 H H 0 -5.899 0.495 10.337 -0LB H12 H H 0 -6.982 -1.552 10.019 -0LB H13 H H 0 -6.276 -2.170 11.292 -0LB H14 H H 0 -4.947 -1.449 8.874 -0LB H15 H H 0 -5.163 -2.939 9.387 -0LB H16 H H 0 -3.705 -2.572 11.185 -0LB H17 H H 0 -2.951 -2.220 9.829 -0LB H18 H H 0 -8.255 0.621 9.735 -0LB H19 H H 0 -9.566 0.720 10.616 -0LB H20 H H 0 -9.619 2.420 9.029 -0LB H21 H H 0 -8.187 2.933 9.482 -0LB H22 H H 0 -9.325 4.078 12.676 -0LB H23 H H 0 -8.003 4.004 11.803 -0LB H24 H H 0 -7.916 2.293 13.366 -0LB H25 H H 0 -9.349 1.773 12.938 -0LB H26 H H 0 -11.783 3.313 12.284 -0LB H27 H H 0 -13.834 4.365 11.941 -0LB H28 H H 0 -12.455 6.004 8.533 -0LB H29 H H 0 -10.393 4.965 8.849 +0LB N29 N29 N NSP 0 -1.674 4.116 13.754 +0LB C28 C28 C CSP 0 -2.719 3.673 13.878 +0LB C25 C25 C CT 0 -4.044 3.111 14.036 +0LB C27 C27 C CH2 0 -5.194 4.086 13.991 +0LB C26 C26 C CH2 0 -4.776 3.511 15.294 +0LB N24 N24 N NH1 0 -4.241 1.787 13.508 +0LB C22 C22 C C 0 -4.251 1.479 12.193 +0LB O23 O23 O O 0 -4.084 2.333 11.313 +0LB C18 C18 C CH1 0 -4.494 0.013 11.835 +0LB C16 C16 C CH2 0 -3.326 -0.539 10.987 +0LB C20 C20 C CH1 0 -5.872 -0.175 11.158 +0LB C21 C21 C CH2 0 -6.086 -1.616 10.641 +0LB C19 C19 C CH2 0 -4.916 -2.125 9.801 +0LB C17 C17 C CH2 0 -3.570 -1.965 10.498 +0LB C14 C14 C C 0 -7.083 0.195 12.019 +0LB O15 O15 O O 0 -7.019 -0.145 13.214 +0LB N8 N8 N NH0 0 -8.188 0.859 11.585 +0LB C10 C10 C CH2 0 -8.607 1.182 10.201 +0LB C12 C12 C CH2 0 -8.770 2.681 10.003 +0LB N11 N11 N NH0 0 -9.715 3.248 10.994 +0LB C9 C9 C CH2 0 -9.320 2.900 12.377 +0LB C7 C7 C CH2 0 -9.195 1.396 12.528 +0LB C2 C2 C CR6 0 -10.847 4.136 10.660 +0LB C4 C4 C CR16 0 -12.014 4.163 11.431 +0LB C6 C6 C CR16 0 -13.091 4.972 11.111 +0LB C5 C5 C CR6 0 -13.022 5.738 9.986 +0LB F13 F13 F F 0 -14.080 6.531 9.664 +0LB C3 C3 C CR16 0 -11.928 5.736 9.174 +0LB C1 C1 C CR16 0 -10.860 4.919 9.500 +0LB H3 H3 H H 0 -6.034 3.771 13.599 +0LB H4 H4 H H 0 -4.980 5.025 13.815 +0LB H5 H5 H H 0 -4.303 4.094 15.922 +0LB H6 H6 H H 0 -5.357 2.839 15.707 +0LB H7 H7 H H 0 -4.347 1.160 14.111 +0LB H8 H8 H H 0 -4.517 -0.511 12.670 +0LB H9 H9 H H 0 -3.187 0.045 10.213 +0LB H10 H10 H H 0 -2.506 -0.522 11.524 +0LB H11 H11 H H 0 -5.856 0.423 10.372 +0LB H12 H12 H H 0 -6.215 -2.215 11.405 +0LB H13 H13 H H 0 -6.902 -1.643 10.100 +0LB H14 H14 H H 0 -5.059 -3.076 9.598 +0LB H15 H15 H H 0 -4.896 -1.637 8.947 +0LB H16 H16 H H 0 -2.854 -2.216 9.874 +0LB H17 H17 H H 0 -3.529 -2.580 11.264 +0LB H18 H18 H H 0 -7.956 0.852 9.565 +0LB H19 H19 H H 0 -9.455 0.742 10.006 +0LB H20 H20 H H 0 -9.097 2.843 9.096 +0LB H21 H21 H H 0 -7.898 3.119 10.091 +0LB H22 H22 H H 0 -9.979 3.235 13.017 +0LB H23 H23 H H 0 -8.461 3.320 12.589 +0LB H24 H24 H H 0 -8.948 1.194 13.445 +0LB H25 H25 H H 0 -10.062 0.982 12.358 +0LB H26 H26 H H 0 -12.070 3.638 12.207 +0LB H27 H27 H H 0 -13.856 4.987 11.657 +0LB H28 H28 H H 0 -11.901 6.273 8.403 +0LB H29 H29 H H 0 -10.104 4.936 8.944 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0LB N29 N(CC[3]) +0LB C28 C(C[3]C[3]2N)(N) +0LB C25 C[3](C[3]C[3]HH)2(NCH)(CN) +0LB C27 C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2 +0LB C26 C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2 +0LB N24 N(C[3]C[3]2C)(CC[6]O)(H) +0LB C22 C(C[6]C[6]2H)(NC[3]H)(O) +0LB O23 O(CC[6]N) +0LB C18 C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<4>,4|H<1>} +0LB C16 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>} +0LB C20 C[6](C[6]C[6]CH)(C[6]C[6]HH)(CN[6]O)(H){1|C<4>,4|H<1>} +0LB C21 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>} +0LB C19 C[6](C[6]C[6]HH)2(H)2{1|C<3>,1|C<4>,3|H<1>} +0LB C17 C[6](C[6]C[6]HH)2(H)2{1|C<3>,1|C<4>,3|H<1>} +0LB C14 C(C[6]C[6]2H)(N[6]C[6]2)(O) +0LB O15 O(CC[6]N[6]) +0LB N8 N[6](C[6]C[6]HH)2(CC[6]O){1|N<3>,4|H<1>} +0LB C10 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +0LB C12 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>,3|C<3>} +0LB N11 N[6](C[6a]C[6a]2)(C[6]C[6]HH)2{1|N<3>,2|C<3>,6|H<1>} +0LB C9 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>,3|C<3>} +0LB C7 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +0LB C2 C[6a](C[6a]C[6a]H)2(N[6]C[6]2){1|C<3>,2|C<4>,6|H<1>} +0LB C4 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|H<1>,2|C<4>} +0LB C6 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +0LB C5 C[6a](C[6a]C[6a]H)2(F){1|C<3>,2|H<1>} +0LB F13 F(C[6a]C[6a]2) +0LB C3 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +0LB C1 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|H<1>,2|C<4>} +0LB H3 H(C[3]C[3]2H) +0LB H4 H(C[3]C[3]2H) +0LB H5 H(C[3]C[3]2H) +0LB H6 H(C[3]C[3]2H) +0LB H7 H(NC[3]C) +0LB H8 H(C[6]C[6]2C) +0LB H9 H(C[6]C[6]2H) +0LB H10 H(C[6]C[6]2H) +0LB H11 H(C[6]C[6]2C) +0LB H12 H(C[6]C[6]2H) +0LB H13 H(C[6]C[6]2H) +0LB H14 H(C[6]C[6]2H) +0LB H15 H(C[6]C[6]2H) +0LB H16 H(C[6]C[6]2H) +0LB H17 H(C[6]C[6]2H) +0LB H18 H(C[6]C[6]N[6]H) +0LB H19 H(C[6]C[6]N[6]H) +0LB H20 H(C[6]C[6]N[6]H) +0LB H21 H(C[6]C[6]N[6]H) +0LB H22 H(C[6]C[6]N[6]H) +0LB H23 H(C[6]C[6]N[6]H) +0LB H24 H(C[6]C[6]N[6]H) +0LB H25 H(C[6]C[6]N[6]H) +0LB H26 H(C[6a]C[6a]2) +0LB H27 H(C[6a]C[6a]2) +0LB H28 H(C[6a]C[6a]2) +0LB H29 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0LB C3 C1 DOUBLE y 1.385 0.0100 1.385 0.0100 -0LB C5 C3 SINGLE y 1.367 0.0100 1.367 0.0100 -0LB C5 F13 SINGLE n 1.361 0.0100 1.361 0.0100 -0LB C2 C1 SINGLE y 1.401 0.0100 1.401 0.0100 -0LB C6 C5 DOUBLE y 1.367 0.0100 1.367 0.0100 -0LB C10 C12 SINGLE n 1.513 0.0100 1.513 0.0100 -0LB C12 N11 SINGLE n 1.466 0.0100 1.466 0.0100 -0LB C19 C17 SINGLE n 1.518 0.0100 1.518 0.0100 -0LB C21 C19 SINGLE n 1.523 0.0100 1.523 0.0100 -0LB N11 C2 SINGLE n 1.370 0.0200 1.370 0.0200 -0LB C2 C4 DOUBLE y 1.401 0.0100 1.401 0.0100 -0LB C4 C6 SINGLE y 1.385 0.0100 1.385 0.0100 -0LB N8 C10 SINGLE n 1.463 0.0100 1.463 0.0100 -0LB C16 C17 SINGLE n 1.523 0.0100 1.523 0.0100 -0LB N11 C9 SINGLE n 1.466 0.0100 1.466 0.0100 -0LB C20 C21 SINGLE n 1.537 0.0100 1.537 0.0100 -0LB C18 C16 SINGLE n 1.537 0.0100 1.537 0.0100 -0LB C18 C20 SINGLE n 1.537 0.0100 1.537 0.0100 -0LB C20 C14 SINGLE n 1.509 0.0141 1.509 0.0141 -0LB C14 N8 SINGLE n 1.365 0.0198 1.365 0.0198 -0LB N8 C7 SINGLE n 1.463 0.0100 1.463 0.0100 -0LB C22 O23 DOUBLE n 1.234 0.0100 1.234 0.0100 -0LB C22 C18 SINGLE n 1.513 0.0129 1.513 0.0129 -0LB C9 C7 SINGLE n 1.513 0.0100 1.513 0.0100 -0LB C14 O15 DOUBLE n 1.229 0.0108 1.229 0.0108 -0LB N24 C22 SINGLE n 1.339 0.0114 1.339 0.0114 -0LB C25 N24 SINGLE n 1.427 0.0100 1.427 0.0100 -0LB C28 C25 SINGLE n 1.445 0.0100 1.445 0.0100 -0LB N29 C28 TRIPLE n 1.149 0.0200 1.149 0.0200 -0LB C25 C27 SINGLE n 1.500 0.0124 1.500 0.0124 -0LB C25 C26 SINGLE n 1.500 0.0124 1.500 0.0124 -0LB C27 C26 SINGLE n 1.490 0.0185 1.490 0.0185 -0LB C27 H3 SINGLE n 1.089 0.0100 0.979 0.0136 -0LB C27 H4 SINGLE n 1.089 0.0100 0.979 0.0136 -0LB C26 H5 SINGLE n 1.089 0.0100 0.979 0.0136 -0LB C26 H6 SINGLE n 1.089 0.0100 0.979 0.0136 -0LB N24 H7 SINGLE n 1.016 0.0100 0.872 0.0200 -0LB C18 H8 SINGLE n 1.089 0.0100 0.997 0.0100 -0LB C16 H9 SINGLE n 1.089 0.0100 0.978 0.0139 -0LB C16 H10 SINGLE n 1.089 0.0100 0.978 0.0139 -0LB C20 H11 SINGLE n 1.089 0.0100 0.990 0.0161 -0LB C21 H12 SINGLE n 1.089 0.0100 0.978 0.0139 -0LB C21 H13 SINGLE n 1.089 0.0100 0.978 0.0139 -0LB C19 H14 SINGLE n 1.089 0.0100 0.983 0.0149 -0LB C19 H15 SINGLE n 1.089 0.0100 0.983 0.0149 -0LB C17 H16 SINGLE n 1.089 0.0100 0.983 0.0149 -0LB C17 H17 SINGLE n 1.089 0.0100 0.983 0.0149 -0LB C10 H18 SINGLE n 1.089 0.0100 0.978 0.0161 -0LB C10 H19 SINGLE n 1.089 0.0100 0.978 0.0161 -0LB C12 H20 SINGLE n 1.089 0.0100 0.980 0.0138 -0LB C12 H21 SINGLE n 1.089 0.0100 0.980 0.0138 -0LB C9 H22 SINGLE n 1.089 0.0100 0.980 0.0138 -0LB C9 H23 SINGLE n 1.089 0.0100 0.980 0.0138 -0LB C7 H24 SINGLE n 1.089 0.0100 0.978 0.0161 -0LB C7 H25 SINGLE n 1.089 0.0100 0.978 0.0161 -0LB C4 H26 SINGLE n 1.082 0.0130 0.945 0.0186 -0LB C6 H27 SINGLE n 1.082 0.0130 0.940 0.0138 -0LB C3 H28 SINGLE n 1.082 0.0130 0.940 0.0138 -0LB C1 H29 SINGLE n 1.082 0.0130 0.945 0.0186 +0LB C3 C1 DOUBLE y 1.384 0.0100 1.384 0.0100 +0LB C5 C3 SINGLE y 1.367 0.0110 1.367 0.0110 +0LB C5 F13 SINGLE n 1.361 0.0124 1.361 0.0124 +0LB C2 C1 SINGLE y 1.390 0.0100 1.390 0.0100 +0LB C6 C5 DOUBLE y 1.367 0.0110 1.367 0.0110 +0LB C10 C12 SINGLE n 1.510 0.0142 1.510 0.0142 +0LB C12 N11 SINGLE n 1.461 0.0128 1.461 0.0128 +0LB C19 C17 SINGLE n 1.516 0.0118 1.516 0.0118 +0LB C21 C19 SINGLE n 1.521 0.0100 1.521 0.0100 +0LB N11 C2 SINGLE n 1.402 0.0200 1.402 0.0200 +0LB C2 C4 DOUBLE y 1.390 0.0100 1.390 0.0100 +0LB C4 C6 SINGLE y 1.384 0.0100 1.384 0.0100 +0LB N8 C10 SINGLE n 1.465 0.0103 1.465 0.0103 +0LB C16 C17 SINGLE n 1.521 0.0100 1.521 0.0100 +0LB N11 C9 SINGLE n 1.461 0.0128 1.461 0.0128 +0LB C20 C21 SINGLE n 1.537 0.0100 1.537 0.0100 +0LB C18 C16 SINGLE n 1.537 0.0100 1.537 0.0100 +0LB C18 C20 SINGLE n 1.535 0.0100 1.535 0.0100 +0LB C20 C14 SINGLE n 1.519 0.0100 1.519 0.0100 +0LB C14 N8 SINGLE n 1.340 0.0100 1.340 0.0100 +0LB N8 C7 SINGLE n 1.465 0.0103 1.465 0.0103 +0LB C22 O23 DOUBLE n 1.234 0.0100 1.234 0.0100 +0LB C22 C18 SINGLE n 1.521 0.0100 1.521 0.0100 +0LB C9 C7 SINGLE n 1.510 0.0142 1.510 0.0142 +0LB C14 O15 DOUBLE n 1.239 0.0104 1.239 0.0104 +0LB N24 C22 SINGLE n 1.342 0.0100 1.342 0.0100 +0LB C25 N24 SINGLE n 1.435 0.0100 1.435 0.0100 +0LB C28 C25 SINGLE n 1.447 0.0100 1.447 0.0100 +0LB N29 C28 TRIPLE n 1.142 0.0100 1.142 0.0100 +0LB C25 C27 SINGLE n 1.507 0.0141 1.507 0.0141 +0LB C25 C26 SINGLE n 1.507 0.0141 1.507 0.0141 +0LB C27 C26 SINGLE n 1.487 0.0200 1.487 0.0200 +0LB C27 H3 SINGLE n 1.092 0.0100 0.979 0.0194 +0LB C27 H4 SINGLE n 1.092 0.0100 0.979 0.0194 +0LB C26 H5 SINGLE n 1.092 0.0100 0.979 0.0194 +0LB C26 H6 SINGLE n 1.092 0.0100 0.979 0.0194 +0LB N24 H7 SINGLE n 1.013 0.0120 0.871 0.0200 +0LB C18 H8 SINGLE n 1.092 0.0100 0.986 0.0100 +0LB C16 H9 SINGLE n 1.092 0.0100 0.980 0.0152 +0LB C16 H10 SINGLE n 1.092 0.0100 0.980 0.0152 +0LB C20 H11 SINGLE n 1.092 0.0100 0.989 0.0143 +0LB C21 H12 SINGLE n 1.092 0.0100 0.980 0.0152 +0LB C21 H13 SINGLE n 1.092 0.0100 0.980 0.0152 +0LB C19 H14 SINGLE n 1.092 0.0100 0.983 0.0135 +0LB C19 H15 SINGLE n 1.092 0.0100 0.983 0.0135 +0LB C17 H16 SINGLE n 1.092 0.0100 0.983 0.0135 +0LB C17 H17 SINGLE n 1.092 0.0100 0.983 0.0135 +0LB C10 H18 SINGLE n 1.092 0.0100 0.973 0.0175 +0LB C10 H19 SINGLE n 1.092 0.0100 0.973 0.0175 +0LB C12 H20 SINGLE n 1.092 0.0100 0.979 0.0126 +0LB C12 H21 SINGLE n 1.092 0.0100 0.979 0.0126 +0LB C9 H22 SINGLE n 1.092 0.0100 0.979 0.0126 +0LB C9 H23 SINGLE n 1.092 0.0100 0.979 0.0126 +0LB C7 H24 SINGLE n 1.092 0.0100 0.973 0.0175 +0LB C7 H25 SINGLE n 1.092 0.0100 0.973 0.0175 +0LB C4 H26 SINGLE n 1.085 0.0150 0.941 0.0182 +0LB C6 H27 SINGLE n 1.085 0.0150 0.940 0.0139 +0LB C3 H28 SINGLE n 1.085 0.0150 0.940 0.0139 +0LB C1 H29 SINGLE n 1.085 0.0150 0.941 0.0182 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -153,118 +215,119 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0LB C25 C28 N29 176.886 1.93 -0LB N24 C25 C28 109.471 3.00 -0LB N24 C25 C27 118.171 2.10 -0LB N24 C25 C26 118.171 2.10 -0LB C28 C25 C27 118.441 1.96 -0LB C28 C25 C26 118.441 1.96 -0LB C27 C25 C26 60.077 2.22 -0LB C25 C27 C26 60.323 1.50 -0LB C25 C27 H3 117.226 2.04 -0LB C25 C27 H4 117.226 2.04 -0LB C26 C27 H3 117.823 1.50 -0LB C26 C27 H4 117.823 1.50 -0LB H3 C27 H4 114.868 1.50 -0LB C25 C26 C27 60.323 1.50 -0LB C25 C26 H5 117.226 2.04 -0LB C25 C26 H6 117.226 2.04 -0LB C27 C26 H5 117.823 1.50 -0LB C27 C26 H6 117.823 1.50 -0LB H5 C26 H6 114.868 1.50 -0LB C22 N24 C25 121.815 2.85 -0LB C22 N24 H7 118.958 2.01 -0LB C25 N24 H7 119.228 1.50 -0LB O23 C22 C18 121.171 1.50 -0LB O23 C22 N24 122.550 1.50 -0LB C18 C22 N24 116.279 2.43 -0LB C16 C18 C20 111.690 1.60 -0LB C16 C18 C22 110.678 1.86 -0LB C16 C18 H8 107.745 1.50 -0LB C20 C18 C22 111.081 1.50 -0LB C20 C18 H8 106.336 1.74 -0LB C22 C18 H8 108.301 1.50 -0LB C17 C16 C18 112.138 1.50 -0LB C17 C16 H9 109.267 1.50 -0LB C17 C16 H10 109.267 1.50 -0LB C18 C16 H9 109.180 1.50 -0LB C18 C16 H10 109.180 1.50 -0LB H9 C16 H10 107.919 1.50 -0LB C21 C20 C18 111.690 1.60 -0LB C21 C20 C14 110.889 1.92 -0LB C21 C20 H11 107.687 1.74 -0LB C18 C20 C14 111.661 1.50 -0LB C18 C20 H11 106.336 1.74 -0LB C14 C20 H11 107.887 1.67 -0LB C19 C21 C20 111.433 1.50 -0LB C19 C21 H12 109.267 1.50 -0LB C19 C21 H13 109.267 1.50 -0LB C20 C21 H12 109.320 1.50 -0LB C20 C21 H13 109.320 1.50 -0LB H12 C21 H13 107.919 1.50 -0LB C17 C19 C21 111.360 1.50 -0LB C17 C19 H14 109.386 1.50 -0LB C17 C19 H15 109.386 1.50 -0LB C21 C19 H14 109.388 1.50 -0LB C21 C19 H15 109.388 1.50 -0LB H14 C19 H15 108.036 1.50 -0LB C19 C17 C16 111.360 1.50 -0LB C19 C17 H16 109.386 1.50 -0LB C19 C17 H17 109.386 1.50 -0LB C16 C17 H16 109.388 1.50 -0LB C16 C17 H17 109.388 1.50 -0LB H16 C17 H17 108.036 1.50 -0LB C20 C14 N8 118.847 3.00 -0LB C20 C14 O15 120.014 1.71 -0LB N8 C14 O15 121.139 1.94 -0LB C10 N8 C14 120.502 3.00 -0LB C10 N8 C7 112.431 1.50 -0LB C14 N8 C7 120.502 3.00 -0LB C12 C10 N8 110.481 1.50 -0LB C12 C10 H18 109.482 1.50 -0LB C12 C10 H19 109.482 1.50 -0LB N8 C10 H18 109.592 1.50 -0LB N8 C10 H19 109.592 1.50 -0LB H18 C10 H19 108.187 1.50 -0LB C10 C12 N11 110.858 1.50 -0LB C10 C12 H20 109.514 1.50 -0LB C10 C12 H21 109.514 1.50 -0LB N11 C12 H20 109.542 1.50 -0LB N11 C12 H21 109.542 1.50 -0LB H20 C12 H21 108.196 1.50 -0LB C12 N11 C2 123.256 1.50 -0LB C12 N11 C9 113.487 2.47 -0LB C2 N11 C9 123.256 1.50 -0LB N11 C9 C7 110.858 1.50 -0LB N11 C9 H22 109.542 1.50 -0LB N11 C9 H23 109.542 1.50 -0LB C7 C9 H22 109.514 1.50 -0LB C7 C9 H23 109.514 1.50 -0LB H22 C9 H23 108.196 1.50 -0LB N8 C7 C9 110.481 1.50 -0LB N8 C7 H24 109.592 1.50 -0LB N8 C7 H25 109.592 1.50 -0LB C9 C7 H24 109.482 1.50 -0LB C9 C7 H25 109.482 1.50 -0LB H24 C7 H25 108.187 1.50 -0LB C1 C2 N11 120.666 1.52 -0LB C1 C2 C4 118.668 1.78 -0LB N11 C2 C4 120.666 1.52 -0LB C2 C4 C6 120.859 1.50 -0LB C2 C4 H26 119.755 1.50 -0LB C6 C4 H26 119.385 1.50 -0LB C5 C6 C4 118.483 1.50 -0LB C5 C6 H27 120.892 1.50 -0LB C4 C6 H27 120.624 1.50 -0LB C3 C5 F13 118.676 1.50 -0LB C3 C5 C6 122.648 1.50 -0LB F13 C5 C6 118.676 1.50 -0LB C1 C3 C5 118.483 1.50 -0LB C1 C3 H28 120.624 1.50 -0LB C5 C3 H28 120.892 1.50 -0LB C3 C1 C2 120.859 1.50 -0LB C3 C1 H29 119.385 1.50 -0LB C2 C1 H29 119.755 1.50 +0LB C25 C28 N29 180.000 3.00 +0LB N24 C25 C28 117.419 3.00 +0LB N24 C25 C27 117.852 3.00 +0LB N24 C25 C26 117.852 3.00 +0LB C28 C25 C27 116.686 2.77 +0LB C28 C25 C26 116.686 2.77 +0LB C27 C25 C26 59.110 2.02 +0LB C25 C27 C26 60.445 1.50 +0LB C25 C27 H3 116.535 3.00 +0LB C25 C27 H4 116.535 3.00 +0LB C26 C27 H3 117.732 1.50 +0LB C26 C27 H4 117.732 1.50 +0LB H3 C27 H4 114.841 1.50 +0LB C25 C26 C27 60.445 1.50 +0LB C25 C26 H5 116.535 3.00 +0LB C25 C26 H6 116.535 3.00 +0LB C27 C26 H5 117.732 1.50 +0LB C27 C26 H6 117.732 1.50 +0LB H5 C26 H6 114.841 1.50 +0LB C22 N24 C25 122.394 3.00 +0LB C22 N24 H7 119.223 3.00 +0LB C25 N24 H7 118.383 3.00 +0LB O23 C22 C18 121.730 1.50 +0LB O23 C22 N24 122.783 1.73 +0LB C18 C22 N24 115.487 1.50 +0LB C16 C18 C20 111.393 2.35 +0LB C16 C18 C22 110.632 3.00 +0LB C16 C18 H8 108.283 1.65 +0LB C20 C18 C22 111.011 1.50 +0LB C20 C18 H8 107.353 2.18 +0LB C22 C18 H8 108.195 1.50 +0LB C17 C16 C18 111.793 1.50 +0LB C17 C16 H9 109.268 1.50 +0LB C17 C16 H10 109.268 1.50 +0LB C18 C16 H9 109.263 1.50 +0LB C18 C16 H10 109.263 1.50 +0LB H9 C16 H10 107.916 1.50 +0LB C21 C20 C18 111.393 2.35 +0LB C21 C20 C14 110.157 3.00 +0LB C21 C20 H11 107.830 1.66 +0LB C18 C20 C14 111.268 2.65 +0LB C18 C20 H11 107.353 2.18 +0LB C14 C20 H11 107.869 1.88 +0LB C19 C21 C20 111.468 1.50 +0LB C19 C21 H12 109.268 1.50 +0LB C19 C21 H13 109.268 1.50 +0LB C20 C21 H12 109.329 1.50 +0LB C20 C21 H13 109.329 1.50 +0LB H12 C21 H13 107.916 1.50 +0LB C17 C19 C21 111.387 2.17 +0LB C17 C19 H14 109.360 1.50 +0LB C17 C19 H15 109.360 1.50 +0LB C21 C19 H14 109.341 1.50 +0LB C21 C19 H15 109.341 1.50 +0LB H14 C19 H15 108.037 1.50 +0LB C19 C17 C16 111.387 2.17 +0LB C19 C17 H16 109.360 1.50 +0LB C19 C17 H17 109.360 1.50 +0LB C16 C17 H16 109.341 1.50 +0LB C16 C17 H17 109.341 1.50 +0LB H16 C17 H17 108.037 1.50 +0LB C20 C14 N8 118.528 2.34 +0LB C20 C14 O15 121.014 2.51 +0LB N8 C14 O15 120.459 2.65 +0LB C10 N8 C14 123.659 3.00 +0LB C10 N8 C7 112.681 3.00 +0LB C14 N8 C7 123.659 3.00 +0LB C12 C10 N8 110.460 1.50 +0LB C12 C10 H18 109.480 1.50 +0LB C12 C10 H19 109.480 1.50 +0LB N8 C10 H18 109.597 1.50 +0LB N8 C10 H19 109.597 1.50 +0LB H18 C10 H19 108.210 1.50 +0LB C10 C12 N11 110.434 1.50 +0LB C10 C12 H20 109.538 1.50 +0LB C10 C12 H21 109.538 1.50 +0LB N11 C12 H20 109.592 1.50 +0LB N11 C12 H21 109.592 1.50 +0LB H20 C12 H21 108.159 1.50 +0LB C12 N11 C2 122.251 3.00 +0LB C12 N11 C9 115.499 2.00 +0LB C2 N11 C9 122.251 3.00 +0LB N11 C9 C7 110.434 1.50 +0LB N11 C9 H22 109.592 1.50 +0LB N11 C9 H23 109.592 1.50 +0LB C7 C9 H22 109.538 1.50 +0LB C7 C9 H23 109.538 1.50 +0LB H22 C9 H23 108.159 1.50 +0LB N8 C7 C9 110.460 1.50 +0LB N8 C7 H24 109.597 1.50 +0LB N8 C7 H25 109.597 1.50 +0LB C9 C7 H24 109.480 1.50 +0LB C9 C7 H25 109.480 1.50 +0LB H24 C7 H25 108.210 1.50 +0LB C1 C2 N11 120.577 1.83 +0LB C1 C2 C4 118.846 3.00 +0LB N11 C2 C4 120.577 1.83 +0LB C2 C4 C6 120.848 1.50 +0LB C2 C4 H26 119.691 1.50 +0LB C6 C4 H26 119.461 1.50 +0LB C5 C6 C4 118.402 1.50 +0LB C5 C6 H27 120.891 1.50 +0LB C4 C6 H27 120.708 1.50 +0LB C3 C5 F13 118.673 1.50 +0LB C3 C5 C6 122.654 1.50 +0LB F13 C5 C6 118.673 1.50 +0LB C1 C3 C5 118.402 1.50 +0LB C1 C3 H28 120.708 1.50 +0LB C5 C3 H28 120.891 1.50 +0LB C3 C1 C2 120.848 1.50 +0LB C3 C1 H29 119.461 1.50 +0LB C2 C1 H29 119.691 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -275,32 +338,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0LB sp3_sp3_58 C14 C20 C21 C19 -60.000 10.0 3 -0LB sp2_sp3_24 O15 C14 C20 H11 60.000 10.0 6 -0LB sp3_sp3_46 C17 C19 C21 C20 -60.000 10.0 3 -0LB sp3_sp3_37 C16 C17 C19 C21 60.000 10.0 3 -0LB sp2_sp3_25 C10 N8 C7 C9 0.000 10.0 6 -0LB sp2_sp3_4 C14 N8 C10 C12 180.000 10.0 6 -0LB sp2_sp3_30 C14 N8 C7 H25 60.000 10.0 6 -0LB sp3_sp3_1 N8 C10 C12 N11 -60.000 10.0 3 -0LB sp2_sp3_10 C2 N11 C12 C10 180.000 10.0 6 -0LB sp2_sp3_13 C12 N11 C9 C7 0.000 10.0 6 -0LB sp2_sp2_3 C4 C2 N11 C12 0.000 5.0 2 -0LB sp3_sp3_10 N8 C7 C9 N11 60.000 10.0 3 -0LB const_23 N11 C2 C4 C6 180.000 10.0 2 -0LB const_sp2_sp2_2 C3 C1 C2 N11 180.000 5.0 2 -0LB const_17 C2 C4 C6 C5 0.000 10.0 2 -0LB const_15 F13 C5 C6 C4 180.000 10.0 2 -0LB const_10 C1 C3 C5 F13 180.000 10.0 2 -0LB const_sp2_sp2_5 C2 C1 C3 C5 0.000 5.0 2 -0LB sp3_sp3_67 N24 C25 C27 C26 -60.000 10.0 3 -0LB sp3_sp3_93 N24 C25 C26 H6 60.000 10.0 3 -0LB sp2_sp3_40 H7 N24 C25 C27 180.000 10.0 6 -0LB sp2_sp3_37 C22 N24 C25 C27 0.000 10.0 6 -0LB sp2_sp3_33 O23 C22 C18 H8 -120.000 10.0 6 -0LB sp3_sp3_88 H8 C18 C20 C21 -60.000 10.0 3 -0LB sp3_sp3_20 C17 C16 C18 C22 180.000 10.0 3 -0LB sp3_sp3_28 C18 C16 C17 C19 -60.000 10.0 3 +0LB sp3_sp3_1 C14 C20 C21 C19 -60.000 10.0 3 +0LB sp2_sp3_1 O15 C14 C20 C21 180.000 20.0 6 +0LB sp3_sp3_2 C17 C19 C21 C20 -60.000 10.0 3 +0LB sp3_sp3_3 C16 C17 C19 C21 60.000 10.0 3 +0LB sp2_sp2_1 O15 C14 N8 C10 0.000 5.0 2 +0LB sp2_sp3_2 C14 N8 C10 C12 180.000 20.0 6 +0LB sp2_sp3_3 C14 N8 C7 C9 180.000 20.0 6 +0LB sp3_sp3_4 N8 C10 C12 N11 -60.000 10.0 3 +0LB sp2_sp3_4 C2 N11 C12 C10 180.000 20.0 6 +0LB sp2_sp3_5 C12 N11 C9 C7 0.000 20.0 6 +0LB sp2_sp2_2 C1 C2 N11 C12 180.000 5.0 2 +0LB sp3_sp3_5 N8 C7 C9 N11 60.000 10.0 3 +0LB const_0 C1 C2 C4 C6 0.000 0.0 1 +0LB const_1 C3 C1 C2 N11 180.000 0.0 1 +0LB const_2 C2 C4 C6 C5 0.000 0.0 1 +0LB const_3 F13 C5 C6 C4 180.000 0.0 1 +0LB const_4 C1 C3 C5 F13 180.000 0.0 1 +0LB const_5 C2 C1 C3 C5 0.000 0.0 1 +0LB sp3_sp3_6 N24 C25 C27 C26 -60.000 10.0 3 +0LB sp3_sp3_7 N24 C25 C26 C27 180.000 10.0 3 +0LB sp2_sp3_6 C22 N24 C25 C28 120.000 20.0 6 +0LB sp2_sp2_3 O23 C22 N24 C25 0.000 5.0 2 +0LB sp2_sp3_7 O23 C22 C18 C16 0.000 20.0 6 +0LB sp3_sp3_8 C22 C18 C20 C14 180.000 10.0 3 +0LB sp3_sp3_9 C17 C16 C18 C22 180.000 10.0 3 +0LB sp3_sp3_10 C18 C16 C17 C19 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -309,61 +373,95 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -0LB chir_1 C25 N24 C28 C27 both -0LB chir_2 C18 C22 C20 C16 negative -0LB chir_3 C20 C14 C18 C21 negative +0LB chir_1 C18 C22 C20 C16 negative +0LB chir_2 C20 C14 C18 C21 negative +0LB chir_3 C25 N24 C28 C27 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0LB plan-1 C1 0.020 -0LB plan-1 C2 0.020 -0LB plan-1 C3 0.020 -0LB plan-1 C4 0.020 -0LB plan-1 C5 0.020 -0LB plan-1 C6 0.020 -0LB plan-1 F13 0.020 -0LB plan-1 H26 0.020 -0LB plan-1 H27 0.020 -0LB plan-1 H28 0.020 -0LB plan-1 H29 0.020 -0LB plan-1 N11 0.020 -0LB plan-2 C22 0.020 -0LB plan-2 C25 0.020 -0LB plan-2 H7 0.020 -0LB plan-2 N24 0.020 -0LB plan-3 C18 0.020 -0LB plan-3 C22 0.020 -0LB plan-3 N24 0.020 -0LB plan-3 O23 0.020 -0LB plan-4 C14 0.020 -0LB plan-4 C20 0.020 -0LB plan-4 N8 0.020 -0LB plan-4 O15 0.020 -0LB plan-5 C12 0.020 -0LB plan-5 C2 0.020 -0LB plan-5 C9 0.020 -0LB plan-5 N11 0.020 +0LB plan-1 C1 0.020 +0LB plan-1 C2 0.020 +0LB plan-1 C3 0.020 +0LB plan-1 C4 0.020 +0LB plan-1 C5 0.020 +0LB plan-1 C6 0.020 +0LB plan-1 F13 0.020 +0LB plan-1 H26 0.020 +0LB plan-1 H27 0.020 +0LB plan-1 H28 0.020 +0LB plan-1 H29 0.020 +0LB plan-1 N11 0.020 +0LB plan-2 C22 0.020 +0LB plan-2 C25 0.020 +0LB plan-2 H7 0.020 +0LB plan-2 N24 0.020 +0LB plan-3 C18 0.020 +0LB plan-3 C22 0.020 +0LB plan-3 N24 0.020 +0LB plan-3 O23 0.020 +0LB plan-4 C14 0.020 +0LB plan-4 C20 0.020 +0LB plan-4 N8 0.020 +0LB plan-4 O15 0.020 +0LB plan-5 C10 0.020 +0LB plan-5 C14 0.020 +0LB plan-5 C7 0.020 +0LB plan-5 N8 0.020 +0LB plan-6 C12 0.020 +0LB plan-6 C2 0.020 +0LB plan-6 C9 0.020 +0LB plan-6 N11 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0LB ring-1 C18 NO +0LB ring-1 C16 NO +0LB ring-1 C20 NO +0LB ring-1 C21 NO +0LB ring-1 C19 NO +0LB ring-1 C17 NO +0LB ring-2 N8 NO +0LB ring-2 C10 NO +0LB ring-2 C12 NO +0LB ring-2 N11 NO +0LB ring-2 C9 NO +0LB ring-2 C7 NO +0LB ring-3 C2 YES +0LB ring-3 C4 YES +0LB ring-3 C6 YES +0LB ring-3 C5 YES +0LB ring-3 C3 YES +0LB ring-3 C1 YES +0LB ring-4 C25 NO +0LB ring-4 C27 NO +0LB ring-4 C26 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0LB SMILES ACDLabs 12.01 O=C(N2CCN(c1ccc(F)cc1)CC2)C4CCCCC4C(=O)NC3(C#N)CC3 -0LB InChI InChI 1.03 InChI=1S/C22H27FN4O2/c23-16-5-7-17(8-6-16)26-11-13-27(14-12-26)21(29)19-4-2-1-3-18(19)20(28)25-22(15-24)9-10-22/h5-8,18-19H,1-4,9-14H2,(H,25,28)/t18-,19-/m1/s1 -0LB InChIKey InChI 1.03 GHDIYQHGVKVLJX-RTBURBONSA-N -0LB SMILES_CANONICAL CACTVS 3.370 Fc1ccc(cc1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N -0LB SMILES CACTVS 3.370 Fc1ccc(cc1)N2CCN(CC2)C(=O)[CH]3CCCC[CH]3C(=O)NC4(CC4)C#N -0LB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(ccc1N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N)F -0LB SMILES "OpenEye OEToolkits" 1.7.6 c1cc(ccc1N2CCN(CC2)C(=O)C3CCCCC3C(=O)NC4(CC4)C#N)F +0LB SMILES ACDLabs 12.01 "O=C(N2CCN(c1ccc(F)cc1)CC2)C4CCCCC4C(=O)NC3(C#N)CC3" +0LB InChI InChI 1.03 "InChI=1S/C22H27FN4O2/c23-16-5-7-17(8-6-16)26-11-13-27(14-12-26)21(29)19-4-2-1-3-18(19)20(28)25-22(15-24)9-10-22/h5-8,18-19H,1-4,9-14H2,(H,25,28)/t18-,19-/m1/s1" +0LB InChIKey InChI 1.03 GHDIYQHGVKVLJX-RTBURBONSA-N +0LB SMILES_CANONICAL CACTVS 3.370 "Fc1ccc(cc1)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N" +0LB SMILES CACTVS 3.370 "Fc1ccc(cc1)N2CCN(CC2)C(=O)[CH]3CCCC[CH]3C(=O)NC4(CC4)C#N" +0LB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N)F" +0LB SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1N2CCN(CC2)C(=O)C3CCCCC3C(=O)NC4(CC4)C#N)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0LB acedrg 243 "dictionary generator" -0LB acedrg_database 11 "data source" -0LB rdkit 2017.03.2 "Chemoinformatics tool" -0LB refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0LB acedrg 326 "dictionary generator" +0LB acedrg_database 12 "data source" +0LB rdkit 2023.03.3 "Chemoinformatics tool" +0LB servalcat 0.4.120 'optimization tool' diff --git a/0/0LC.cif b/0/0LC.cif index d737d2ee7..0e96cd881 100644 --- a/0/0LC.cif +++ b/0/0LC.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,143 +7,205 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0LC 0LC (1R,2R)-N-(1-cyanocyclopropyl)-2-[(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]cyclohexanecarboxamide NON-POLYMER 55 30 . -# +0LC 0LC "(1R,2R)-N-(1-cyanocyclopropyl)-2-[(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]cyclohexanecarboxamide" NON-POLYMER 55 30 . + data_comp_0LC -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0LC O24 O O 0 9.965 27.330 10.468 -0LC C23 C C 0 9.698 26.404 11.243 -0LC N25 N NH1 0 9.550 25.131 10.830 -0LC C26 C CT 0 9.843 24.685 9.503 -0LC C29 C CSP 0 8.793 25.039 8.574 -0LC N30 N NSP 0 7.917 25.310 7.883 -0LC C28 C CH2 0 10.594 23.400 9.313 -0LC C27 C CH2 0 11.265 24.700 9.025 -0LC C18 C CH1 0 9.538 26.665 12.733 -0LC C19 C CH2 0 8.654 27.897 12.998 -0LC C20 C CH2 0 8.497 28.177 14.488 -0LC C22 C CH2 0 9.843 28.290 15.186 -0LC C21 C CH2 0 10.707 27.056 14.947 -0LC C17 C CH1 0 10.897 26.795 13.444 -0LC C15 C C 0 11.792 25.595 13.181 -0LC O16 O O 0 11.366 24.467 13.425 -0LC N10 N NR6 0 13.050 25.753 12.646 -0LC C12 C CH2 0 14.157 24.831 12.945 -0LC C13 C CH2 0 14.621 24.114 11.671 -0LC C1 C CR56 0 14.896 25.158 10.649 -0LC C11 C CH2 0 13.397 26.869 11.711 -0LC C2 C CR56 0 14.353 26.406 10.661 -0LC C5 C CR56 0 14.869 27.105 9.522 -0LC C7 C CR16 0 14.692 28.393 8.996 -0LC C6 C CR6 0 15.370 28.726 7.851 -0LC F14 F F 0 15.205 29.977 7.329 -0LC C8 C CR16 0 16.224 27.846 7.190 -0LC C9 C CR16 0 16.414 26.571 7.690 -0LC C4 C CR56 0 15.735 26.205 8.855 -0LC N3 N NR5 0 15.735 25.025 9.563 -0LC H1 H H 0 9.256 24.542 11.403 -0LC H4 H H 0 10.866 22.913 10.117 -0LC H5 H H 0 10.340 22.837 8.554 -0LC H6 H H 0 11.949 25.013 9.652 -0LC H7 H H 0 11.423 24.938 8.088 -0LC H8 H H 0 9.084 25.881 13.148 -0LC H9 H H 0 9.052 28.678 12.565 -0LC H10 H H 0 7.772 27.750 12.602 -0LC H11 H H 0 7.976 27.453 14.901 -0LC H12 H H 0 7.998 29.016 14.609 -0LC H13 H H 0 9.699 28.404 16.152 -0LC H14 H H 0 10.315 29.086 14.854 -0LC H15 H H 0 10.283 26.278 15.362 -0LC H16 H H 0 11.580 27.185 15.368 -0LC H17 H H 0 11.321 27.603 13.071 -0LC H18 H H 0 14.923 25.349 13.328 -0LC H19 H H 0 13.869 24.152 13.621 -0LC H20 H H 0 13.926 23.510 11.362 -0LC H21 H H 0 15.422 23.598 11.856 -0LC H22 H H 0 13.792 27.606 12.222 -0LC H23 H H 0 12.584 27.202 11.279 -0LC H24 H H 0 14.120 29.006 9.424 -0LC H25 H H 0 16.668 28.118 6.408 -0LC H26 H H 0 16.987 25.963 7.255 -0LC H27 H H 0 16.179 24.320 9.368 +0LC O24 O24 O O 0 8.991 25.979 10.323 +0LC C23 C23 C C 0 9.135 25.468 11.440 +0LC N25 N25 N NH1 0 9.145 24.130 11.629 +0LC C26 C26 C CT 0 8.966 23.149 10.592 +0LC C29 C29 C CSP 0 7.639 23.053 10.025 +0LC N30 N30 N NSP 0 6.590 22.978 9.579 +0LC C28 C28 C CH2 0 9.735 21.853 10.690 +0LC C27 C27 C CH2 0 10.117 22.853 9.661 +0LC C18 C18 C CH1 0 9.331 26.328 12.689 +0LC C19 C19 C CH2 0 8.304 27.480 12.770 +0LC C20 C20 C CH2 0 8.521 28.381 13.985 +0LC C22 C22 C CH2 0 9.959 28.868 14.117 +0LC C21 C21 C CH2 0 10.985 27.739 14.031 +0LC C17 C17 C CH1 0 10.786 26.845 12.785 +0LC C15 C15 C C 0 11.878 25.771 12.772 +0LC O16 O16 O O 0 11.645 24.761 13.460 +0LC N10 N10 N NH0 0 13.025 25.820 12.037 +0LC C12 C12 C CH2 0 13.741 24.573 11.693 +0LC C13 C13 C CH2 0 14.160 24.523 10.217 +0LC C1 C1 C CR56 0 14.935 25.762 9.942 +0LC C11 C11 C CH2 0 13.740 27.071 11.715 +0LC C2 C2 C CR56 0 14.754 26.922 10.617 +0LC C5 C5 C CR56 0 15.676 27.878 10.079 +0LC C7 C7 C CR16 0 15.959 29.229 10.356 +0LC C6 C6 C CR6 0 16.945 29.820 9.599 +0LC F14 F14 F F 0 17.249 31.131 9.838 +0LC C8 C8 C CR16 0 17.662 29.172 8.601 +0LC C9 C9 C CR16 0 17.394 27.849 8.321 +0LC C4 C4 C CR56 0 16.399 27.211 9.066 +0LC N3 N3 N NH1 0 15.932 25.916 8.999 +0LC H1 H1 H H 0 9.255 23.800 12.432 +0LC H4 H4 H H 0 10.326 21.740 11.462 +0LC H5 H5 H H 0 9.280 21.039 10.391 +0LC H6 H6 H H 0 9.899 22.657 8.727 +0LC H7 H7 H H 0 10.945 23.358 9.798 +0LC H8 H8 H H 0 9.186 25.756 13.479 +0LC H9 H9 H H 0 7.401 27.101 12.810 +0LC H10 H10 H H 0 8.363 28.023 11.956 +0LC H11 H11 H H 0 8.273 27.887 14.798 +0LC H12 H12 H H 0 7.925 29.160 13.915 +0LC H13 H13 H H 0 10.062 29.326 14.981 +0LC H14 H14 H H 0 10.142 29.523 13.408 +0LC H15 H15 H H 0 11.884 28.126 14.006 +0LC H16 H16 H H 0 10.921 27.186 14.838 +0LC H17 H17 H H 0 10.911 27.414 11.986 +0LC H18 H18 H H 0 14.548 24.497 12.262 +0LC H19 H19 H H 0 13.167 23.790 11.883 +0LC H20 H20 H H 0 14.710 23.734 10.050 +0LC H21 H21 H H 0 13.371 24.481 9.643 +0LC H22 H22 H H 0 13.102 27.763 11.452 +0LC H23 H23 H H 0 14.186 27.403 12.523 +0LC H24 H24 H H 0 15.494 29.706 11.026 +0LC H25 H25 H H 0 18.328 29.635 8.118 +0LC H26 H26 H H 0 17.867 27.392 7.651 +0LC H27 H27 H H 0 16.215 25.296 8.451 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0LC O24 O(CC[6]N) +0LC C23 C(C[6]C[6]2H)(NC[3]H)(O) +0LC N25 N(C[3]C[3]2C)(CC[6]O)(H) +0LC C26 C[3](C[3]C[3]HH)2(NCH)(CN) +0LC C29 C(C[3]C[3]2N)(N) +0LC N30 N(CC[3]) +0LC C28 C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2 +0LC C27 C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2 +0LC C18 C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<4>,4|H<1>} +0LC C19 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>} +0LC C20 C[6](C[6]C[6]HH)2(H)2{1|C<3>,1|C<4>,3|H<1>} +0LC C22 C[6](C[6]C[6]HH)2(H)2{1|C<3>,1|C<4>,3|H<1>} +0LC C21 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>} +0LC C17 C[6](C[6]C[6]CH)(C[6]C[6]HH)(CN[6]O)(H){1|C<4>,4|H<1>} +0LC C15 C(C[6]C[6]2H)(N[6]C[6]2)(O) +0LC O16 O(CC[6]N[6]) +0LC N10 N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CC[6]O){2|C<3>,2|H<1>} +0LC C12 C[6](C[6]C[5a,6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|N<3>,2|H<1>} +0LC C13 C[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]HH)(H)2{1|C<4>,1|H<1>,3|C<3>} +0LC C1 C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH){1|N<3>,2|C<3>,4|H<1>} +0LC C11 C[6](C[5a,6]C[5a,6a]C[5a,6])(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,2|C<3>,2|H<1>} +0LC C2 C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]N[6]HH){1|C<4>,3|C<3>,4|H<1>} +0LC C5 C[5a,6a](C[5a,6]C[5a,6]C[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|F<1>,1|N<3>,4|H<1>} +0LC C7 C[6a](C[5a,6a]C[5a,6a]C[5a,6])(C[6a]C[6a]F)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +0LC C6 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(F){1|H<1>,2|C<3>} +0LC F14 F(C[6a]C[6a]2) +0LC C8 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]F)(H){1|C<3>,1|H<1>,1|N<3>} +0LC C9 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|F<1>,1|H<1>,3|C<3>} +0LC C4 C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>} +0LC N3 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<3>,2|C<4>,3|H<1>} +0LC H1 H(NC[3]C) +0LC H4 H(C[3]C[3]2H) +0LC H5 H(C[3]C[3]2H) +0LC H6 H(C[3]C[3]2H) +0LC H7 H(C[3]C[3]2H) +0LC H8 H(C[6]C[6]2C) +0LC H9 H(C[6]C[6]2H) +0LC H10 H(C[6]C[6]2H) +0LC H11 H(C[6]C[6]2H) +0LC H12 H(C[6]C[6]2H) +0LC H13 H(C[6]C[6]2H) +0LC H14 H(C[6]C[6]2H) +0LC H15 H(C[6]C[6]2H) +0LC H16 H(C[6]C[6]2H) +0LC H17 H(C[6]C[6]2C) +0LC H18 H(C[6]C[6]N[6]H) +0LC H19 H(C[6]C[6]N[6]H) +0LC H20 H(C[6]C[5a,6]C[6]H) +0LC H21 H(C[6]C[5a,6]C[6]H) +0LC H22 H(C[6]C[5a,6]N[6]H) +0LC H23 H(C[6]C[5a,6]N[6]H) +0LC H24 H(C[6a]C[5a,6a]C[6a]) +0LC H25 H(C[6a]C[6a]2) +0LC H26 H(C[6a]C[5a,6a]C[6a]) +0LC H27 H(N[5a]C[5a,6a]C[5a,6]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0LC C8 C9 DOUBLE y 1.377 0.0100 1.377 0.0100 -0LC C9 C4 SINGLE y 1.393 0.0100 1.393 0.0100 -0LC C6 C8 SINGLE y 1.389 0.0100 1.389 0.0100 -0LC C29 N30 TRIPLE n 1.149 0.0200 1.149 0.0200 -0LC C4 N3 SINGLE y 1.374 0.0100 1.374 0.0100 -0LC C5 C4 DOUBLE y 1.414 0.0100 1.414 0.0100 -0LC C6 F14 SINGLE n 1.365 0.0100 1.365 0.0100 -0LC C7 C6 DOUBLE y 1.369 0.0100 1.369 0.0100 -0LC C1 N3 SINGLE y 1.377 0.0100 1.377 0.0100 -0LC C28 C27 SINGLE n 1.490 0.0185 1.490 0.0185 -0LC C26 C27 SINGLE n 1.500 0.0124 1.500 0.0124 -0LC C26 C29 SINGLE n 1.445 0.0100 1.445 0.0100 -0LC C5 C7 SINGLE y 1.401 0.0100 1.401 0.0100 -0LC C2 C5 SINGLE y 1.436 0.0112 1.436 0.0112 -0LC O24 C23 DOUBLE n 1.234 0.0100 1.234 0.0100 -0LC C26 C28 SINGLE n 1.500 0.0124 1.500 0.0124 -0LC N25 C26 SINGLE n 1.427 0.0100 1.427 0.0100 -0LC C1 C2 DOUBLE y 1.363 0.0105 1.363 0.0105 -0LC C13 C1 SINGLE n 1.487 0.0100 1.487 0.0100 -0LC C11 C2 SINGLE n 1.491 0.0152 1.491 0.0152 -0LC C12 C13 SINGLE n 1.528 0.0134 1.528 0.0134 -0LC C23 N25 SINGLE n 1.339 0.0114 1.339 0.0114 -0LC C23 C18 SINGLE n 1.513 0.0129 1.513 0.0129 -0LC N10 C11 SINGLE n 1.471 0.0165 1.471 0.0165 -0LC N10 C12 SINGLE n 1.464 0.0100 1.464 0.0100 -0LC C18 C19 SINGLE n 1.537 0.0100 1.537 0.0100 -0LC C19 C20 SINGLE n 1.523 0.0100 1.523 0.0100 -0LC C18 C17 SINGLE n 1.537 0.0100 1.537 0.0100 -0LC C15 N10 SINGLE n 1.351 0.0174 1.351 0.0174 -0LC C17 C15 SINGLE n 1.509 0.0141 1.509 0.0141 -0LC C21 C17 SINGLE n 1.537 0.0100 1.537 0.0100 -0LC C15 O16 DOUBLE n 1.229 0.0108 1.229 0.0108 -0LC C20 C22 SINGLE n 1.518 0.0100 1.518 0.0100 -0LC C22 C21 SINGLE n 1.523 0.0100 1.523 0.0100 -0LC N25 H1 SINGLE n 1.016 0.0100 0.872 0.0200 -0LC C28 H4 SINGLE n 1.089 0.0100 0.979 0.0136 -0LC C28 H5 SINGLE n 1.089 0.0100 0.979 0.0136 -0LC C27 H6 SINGLE n 1.089 0.0100 0.979 0.0136 -0LC C27 H7 SINGLE n 1.089 0.0100 0.979 0.0136 -0LC C18 H8 SINGLE n 1.089 0.0100 0.997 0.0100 -0LC C19 H9 SINGLE n 1.089 0.0100 0.978 0.0139 -0LC C19 H10 SINGLE n 1.089 0.0100 0.978 0.0139 -0LC C20 H11 SINGLE n 1.089 0.0100 0.983 0.0149 -0LC C20 H12 SINGLE n 1.089 0.0100 0.983 0.0149 -0LC C22 H13 SINGLE n 1.089 0.0100 0.983 0.0149 -0LC C22 H14 SINGLE n 1.089 0.0100 0.983 0.0149 -0LC C21 H15 SINGLE n 1.089 0.0100 0.978 0.0139 -0LC C21 H16 SINGLE n 1.089 0.0100 0.978 0.0139 -0LC C17 H17 SINGLE n 1.089 0.0100 0.990 0.0161 -0LC C12 H18 SINGLE n 1.089 0.0100 1.001 0.0164 -0LC C12 H19 SINGLE n 1.089 0.0100 1.001 0.0164 -0LC C13 H20 SINGLE n 1.089 0.0100 0.971 0.0200 -0LC C13 H21 SINGLE n 1.089 0.0100 0.971 0.0200 -0LC C11 H22 SINGLE n 1.089 0.0100 0.980 0.0174 -0LC C11 H23 SINGLE n 1.089 0.0100 0.980 0.0174 -0LC C7 H24 SINGLE n 1.082 0.0130 0.942 0.0173 -0LC C8 H25 SINGLE n 1.082 0.0130 0.940 0.0122 -0LC C9 H26 SINGLE n 1.082 0.0130 0.942 0.0103 -0LC N3 H27 SINGLE n 1.016 0.0100 0.855 0.0200 +0LC C8 C9 DOUBLE y 1.378 0.0100 1.378 0.0100 +0LC C9 C4 SINGLE y 1.396 0.0100 1.396 0.0100 +0LC C6 C8 SINGLE y 1.389 0.0100 1.389 0.0100 +0LC C29 N30 TRIPLE n 1.142 0.0100 1.142 0.0100 +0LC C4 N3 SINGLE y 1.377 0.0117 1.377 0.0117 +0LC C5 C4 DOUBLE y 1.413 0.0100 1.413 0.0100 +0LC C6 F14 SINGLE n 1.367 0.0100 1.367 0.0100 +0LC C7 C6 DOUBLE y 1.377 0.0100 1.377 0.0100 +0LC C1 N3 SINGLE y 1.381 0.0100 1.381 0.0100 +0LC C28 C27 SINGLE n 1.487 0.0200 1.487 0.0200 +0LC C26 C27 SINGLE n 1.507 0.0141 1.507 0.0141 +0LC C26 C29 SINGLE n 1.447 0.0100 1.447 0.0100 +0LC C5 C7 SINGLE y 1.408 0.0100 1.408 0.0100 +0LC C2 C5 SINGLE y 1.434 0.0100 1.434 0.0100 +0LC O24 C23 DOUBLE n 1.234 0.0100 1.234 0.0100 +0LC C26 C28 SINGLE n 1.507 0.0141 1.507 0.0141 +0LC N25 C26 SINGLE n 1.435 0.0100 1.435 0.0100 +0LC C1 C2 DOUBLE y 1.362 0.0115 1.362 0.0115 +0LC C13 C1 SINGLE n 1.491 0.0100 1.491 0.0100 +0LC C11 C2 SINGLE n 1.498 0.0133 1.498 0.0133 +0LC C12 C13 SINGLE n 1.533 0.0100 1.533 0.0100 +0LC C23 N25 SINGLE n 1.342 0.0100 1.342 0.0100 +0LC C23 C18 SINGLE n 1.521 0.0100 1.521 0.0100 +0LC N10 C11 SINGLE n 1.457 0.0103 1.457 0.0103 +0LC N10 C12 SINGLE n 1.463 0.0100 1.463 0.0100 +0LC C18 C19 SINGLE n 1.537 0.0100 1.537 0.0100 +0LC C19 C20 SINGLE n 1.521 0.0100 1.521 0.0100 +0LC C18 C17 SINGLE n 1.535 0.0100 1.535 0.0100 +0LC C15 N10 SINGLE n 1.343 0.0100 1.343 0.0100 +0LC C17 C15 SINGLE n 1.519 0.0100 1.519 0.0100 +0LC C21 C17 SINGLE n 1.537 0.0100 1.537 0.0100 +0LC C15 O16 DOUBLE n 1.239 0.0104 1.239 0.0104 +0LC C20 C22 SINGLE n 1.516 0.0118 1.516 0.0118 +0LC C22 C21 SINGLE n 1.521 0.0100 1.521 0.0100 +0LC N25 H1 SINGLE n 1.013 0.0120 0.871 0.0200 +0LC C28 H4 SINGLE n 1.092 0.0100 0.979 0.0194 +0LC C28 H5 SINGLE n 1.092 0.0100 0.979 0.0194 +0LC C27 H6 SINGLE n 1.092 0.0100 0.979 0.0194 +0LC C27 H7 SINGLE n 1.092 0.0100 0.979 0.0194 +0LC C18 H8 SINGLE n 1.092 0.0100 0.986 0.0100 +0LC C19 H9 SINGLE n 1.092 0.0100 0.980 0.0152 +0LC C19 H10 SINGLE n 1.092 0.0100 0.980 0.0152 +0LC C20 H11 SINGLE n 1.092 0.0100 0.983 0.0135 +0LC C20 H12 SINGLE n 1.092 0.0100 0.983 0.0135 +0LC C22 H13 SINGLE n 1.092 0.0100 0.983 0.0135 +0LC C22 H14 SINGLE n 1.092 0.0100 0.983 0.0135 +0LC C21 H15 SINGLE n 1.092 0.0100 0.980 0.0152 +0LC C21 H16 SINGLE n 1.092 0.0100 0.980 0.0152 +0LC C17 H17 SINGLE n 1.092 0.0100 0.989 0.0143 +0LC C12 H18 SINGLE n 1.092 0.0100 0.990 0.0173 +0LC C12 H19 SINGLE n 1.092 0.0100 0.990 0.0173 +0LC C13 H20 SINGLE n 1.092 0.0100 0.976 0.0129 +0LC C13 H21 SINGLE n 1.092 0.0100 0.976 0.0129 +0LC C11 H22 SINGLE n 1.092 0.0100 0.981 0.0195 +0LC C11 H23 SINGLE n 1.092 0.0100 0.981 0.0195 +0LC C7 H24 SINGLE n 1.085 0.0150 0.945 0.0103 +0LC C8 H25 SINGLE n 1.085 0.0150 0.944 0.0200 +0LC C9 H26 SINGLE n 1.085 0.0150 0.939 0.0200 +0LC N3 H27 SINGLE n 1.013 0.0120 0.874 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -152,118 +213,119 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0LC O24 C23 N25 122.550 1.50 -0LC O24 C23 C18 121.171 1.50 -0LC N25 C23 C18 116.279 2.43 -0LC C26 N25 C23 121.815 2.85 -0LC C26 N25 H1 119.228 1.50 -0LC C23 N25 H1 118.958 2.01 -0LC C27 C26 C29 118.441 1.96 -0LC C27 C26 C28 60.077 2.22 -0LC C27 C26 N25 118.171 2.10 -0LC C29 C26 C28 118.441 1.96 -0LC C29 C26 N25 109.471 3.00 -0LC C28 C26 N25 118.171 2.10 -0LC N30 C29 C26 176.886 1.93 -0LC C27 C28 C26 60.323 1.50 -0LC C27 C28 H4 117.823 1.50 -0LC C27 C28 H5 117.823 1.50 -0LC C26 C28 H4 117.226 2.04 -0LC C26 C28 H5 117.226 2.04 -0LC H4 C28 H5 114.868 1.50 -0LC C28 C27 C26 60.323 1.50 -0LC C28 C27 H6 117.823 1.50 -0LC C28 C27 H7 117.823 1.50 -0LC C26 C27 H6 117.226 2.04 -0LC C26 C27 H7 117.226 2.04 -0LC H6 C27 H7 114.868 1.50 -0LC C23 C18 C19 110.678 1.86 -0LC C23 C18 C17 111.081 1.50 -0LC C23 C18 H8 108.301 1.50 -0LC C19 C18 C17 111.690 1.60 -0LC C19 C18 H8 107.745 1.50 -0LC C17 C18 H8 106.336 1.74 -0LC C18 C19 C20 112.138 1.50 -0LC C18 C19 H9 109.180 1.50 -0LC C18 C19 H10 109.180 1.50 -0LC C20 C19 H9 109.267 1.50 -0LC C20 C19 H10 109.267 1.50 -0LC H9 C19 H10 107.919 1.50 -0LC C19 C20 C22 111.360 1.50 -0LC C19 C20 H11 109.388 1.50 -0LC C19 C20 H12 109.388 1.50 -0LC C22 C20 H11 109.386 1.50 -0LC C22 C20 H12 109.386 1.50 -0LC H11 C20 H12 108.036 1.50 -0LC C20 C22 C21 111.360 1.50 -0LC C20 C22 H13 109.386 1.50 -0LC C20 C22 H14 109.386 1.50 -0LC C21 C22 H13 109.388 1.50 -0LC C21 C22 H14 109.388 1.50 -0LC H13 C22 H14 108.036 1.50 -0LC C17 C21 C22 111.433 1.50 -0LC C17 C21 H15 109.320 1.50 -0LC C17 C21 H16 109.320 1.50 -0LC C22 C21 H15 109.267 1.50 -0LC C22 C21 H16 109.267 1.50 -0LC H15 C21 H16 107.919 1.50 -0LC C18 C17 C15 111.661 1.50 -0LC C18 C17 C21 111.690 1.60 -0LC C18 C17 H17 106.336 1.74 -0LC C15 C17 C21 110.889 1.92 -0LC C15 C17 H17 107.887 1.67 -0LC C21 C17 H17 107.687 1.74 -0LC N10 C15 C17 119.269 1.50 -0LC N10 C15 O16 120.054 1.63 -0LC C17 C15 O16 120.677 1.71 -0LC C11 N10 C12 115.069 1.50 -0LC C11 N10 C15 121.627 3.00 -0LC C12 N10 C15 123.304 3.00 -0LC C13 C12 N10 110.295 1.50 -0LC C13 C12 H18 109.548 1.50 -0LC C13 C12 H19 109.548 1.50 -0LC N10 C12 H18 109.531 1.50 -0LC N10 C12 H19 109.531 1.50 -0LC H18 C12 H19 108.732 1.61 -0LC C1 C13 C12 107.976 1.50 -0LC C1 C13 H20 110.088 1.50 -0LC C1 C13 H21 110.088 1.50 -0LC C12 C13 H20 109.298 1.50 -0LC C12 C13 H21 109.298 1.50 -0LC H20 C13 H21 108.255 1.50 -0LC N3 C1 C2 109.294 1.50 -0LC N3 C1 C13 124.804 1.50 -0LC C2 C1 C13 125.902 1.50 -0LC C2 C11 N10 108.722 1.50 -0LC C2 C11 H22 110.075 1.50 -0LC C2 C11 H23 110.075 1.50 -0LC N10 C11 H22 109.353 1.50 -0LC N10 C11 H23 109.353 1.50 -0LC H22 C11 H23 108.071 1.50 -0LC C5 C2 C1 107.246 1.50 -0LC C5 C2 C11 129.437 1.70 -0LC C1 C2 C11 123.317 1.52 -0LC C4 C5 C7 119.027 1.50 -0LC C4 C5 C2 106.892 1.50 -0LC C7 C5 C2 134.081 1.50 -0LC C6 C7 C5 118.731 1.50 -0LC C6 C7 H24 121.246 1.50 -0LC C5 C7 H24 120.023 1.50 -0LC C8 C6 F14 117.975 1.50 -0LC C8 C6 C7 123.320 1.50 -0LC F14 C6 C7 118.705 1.50 -0LC C9 C8 C6 119.221 1.50 -0LC C9 C8 H25 120.446 1.50 -0LC C6 C8 H25 120.333 1.50 -0LC C8 C9 C4 117.894 1.50 -0LC C8 C9 H26 121.036 1.50 -0LC C4 C9 H26 121.070 1.50 -0LC C9 C4 N3 130.368 1.50 -0LC C9 C4 C5 121.807 1.50 -0LC N3 C4 C5 107.826 1.50 -0LC C4 N3 C1 108.742 1.50 -0LC C4 N3 H27 126.175 1.50 -0LC C1 N3 H27 125.082 1.50 +0LC O24 C23 N25 122.782 1.73 +0LC O24 C23 C18 121.731 1.50 +0LC N25 C23 C18 115.487 1.50 +0LC C26 N25 C23 122.394 3.00 +0LC C26 N25 H1 118.383 3.00 +0LC C23 N25 H1 119.223 3.00 +0LC C27 C26 C29 116.686 2.77 +0LC C27 C26 C28 59.110 2.02 +0LC C27 C26 N25 117.852 3.00 +0LC C29 C26 C28 116.686 2.77 +0LC C29 C26 N25 117.419 3.00 +0LC C28 C26 N25 117.852 3.00 +0LC N30 C29 C26 180.000 3.00 +0LC C27 C28 C26 60.445 1.50 +0LC C27 C28 H4 117.732 1.50 +0LC C27 C28 H5 117.732 1.50 +0LC C26 C28 H4 116.535 3.00 +0LC C26 C28 H5 116.535 3.00 +0LC H4 C28 H5 114.841 1.50 +0LC C28 C27 C26 60.445 1.50 +0LC C28 C27 H6 117.732 1.50 +0LC C28 C27 H7 117.732 1.50 +0LC C26 C27 H6 116.535 3.00 +0LC C26 C27 H7 116.535 3.00 +0LC H6 C27 H7 114.841 1.50 +0LC C23 C18 C19 110.632 3.00 +0LC C23 C18 C17 111.011 1.50 +0LC C23 C18 H8 108.195 1.50 +0LC C19 C18 C17 111.393 2.35 +0LC C19 C18 H8 108.283 1.65 +0LC C17 C18 H8 107.353 2.18 +0LC C18 C19 C20 111.793 1.50 +0LC C18 C19 H9 109.263 1.50 +0LC C18 C19 H10 109.263 1.50 +0LC C20 C19 H9 109.268 1.50 +0LC C20 C19 H10 109.268 1.50 +0LC H9 C19 H10 107.916 1.50 +0LC C19 C20 C22 111.387 2.17 +0LC C19 C20 H11 109.341 1.50 +0LC C19 C20 H12 109.341 1.50 +0LC C22 C20 H11 109.360 1.50 +0LC C22 C20 H12 109.360 1.50 +0LC H11 C20 H12 108.037 1.50 +0LC C20 C22 C21 111.387 2.17 +0LC C20 C22 H13 109.360 1.50 +0LC C20 C22 H14 109.360 1.50 +0LC C21 C22 H13 109.341 1.50 +0LC C21 C22 H14 109.341 1.50 +0LC H13 C22 H14 108.037 1.50 +0LC C17 C21 C22 111.468 1.50 +0LC C17 C21 H15 109.329 1.50 +0LC C17 C21 H16 109.329 1.50 +0LC C22 C21 H15 109.268 1.50 +0LC C22 C21 H16 109.268 1.50 +0LC H15 C21 H16 107.916 1.50 +0LC C18 C17 C15 111.268 2.65 +0LC C18 C17 C21 111.393 2.35 +0LC C18 C17 H17 107.353 2.18 +0LC C15 C17 C21 110.157 3.00 +0LC C15 C17 H17 107.869 1.88 +0LC C21 C17 H17 107.830 1.66 +0LC N10 C15 C17 118.528 2.34 +0LC N10 C15 O16 120.459 2.65 +0LC C17 C15 O16 121.014 2.51 +0LC C11 N10 C12 114.580 2.93 +0LC C11 N10 C15 121.809 3.00 +0LC C12 N10 C15 123.611 3.00 +0LC C13 C12 N10 110.868 1.50 +0LC C13 C12 H18 109.776 1.50 +0LC C13 C12 H19 109.776 1.50 +0LC N10 C12 H18 109.503 1.50 +0LC N10 C12 H19 109.503 1.50 +0LC H18 C12 H19 108.268 1.50 +0LC C1 C13 C12 107.632 1.50 +0LC C1 C13 H20 110.088 1.50 +0LC C1 C13 H21 110.088 1.50 +0LC C12 C13 H20 109.846 1.65 +0LC C12 C13 H21 109.846 1.65 +0LC H20 C13 H21 108.416 1.50 +0LC N3 C1 C2 109.268 1.50 +0LC N3 C1 C13 125.008 1.50 +0LC C2 C1 C13 125.724 1.50 +0LC C2 C11 N10 109.782 1.50 +0LC C2 C11 H22 109.778 1.50 +0LC C2 C11 H23 109.778 1.50 +0LC N10 C11 H22 109.648 1.50 +0LC N10 C11 H23 109.648 1.50 +0LC H22 C11 H23 108.487 3.00 +0LC C5 C2 C1 107.288 1.50 +0LC C5 C2 C11 127.008 3.00 +0LC C1 C2 C11 125.705 3.00 +0LC C4 C5 C7 119.251 1.50 +0LC C4 C5 C2 106.897 1.50 +0LC C7 C5 C2 133.852 1.50 +0LC C6 C7 C5 116.811 1.50 +0LC C6 C7 H24 121.595 1.50 +0LC C5 C7 H24 121.594 1.50 +0LC C8 C6 F14 117.192 1.50 +0LC C8 C6 C7 124.475 1.50 +0LC F14 C6 C7 118.333 1.50 +0LC C9 C8 C6 119.459 1.50 +0LC C9 C8 H25 120.279 1.50 +0LC C6 C8 H25 120.259 1.50 +0LC C8 C9 C4 117.857 1.50 +0LC C8 C9 H26 120.947 1.50 +0LC C4 C9 H26 121.196 1.50 +0LC C9 C4 N3 129.932 1.50 +0LC C9 C4 C5 122.150 1.50 +0LC N3 C4 C5 107.919 1.50 +0LC C4 N3 C1 108.629 1.50 +0LC C4 N3 H27 125.786 3.00 +0LC C1 N3 H27 125.585 1.77 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -274,34 +336,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0LC sp3_sp3_28 C19 C20 C22 C21 60.000 10.0 3 -0LC sp3_sp3_37 C17 C21 C22 C20 -60.000 10.0 3 -0LC sp3_sp3_49 C15 C17 C21 C22 -60.000 10.0 3 -0LC sp2_sp3_40 C12 N10 C11 H23 180.000 10.0 6 -0LC sp2_sp3_38 N10 C15 C17 C21 120.000 10.0 6 -0LC sp3_sp3_82 C21 C17 C18 C19 180.000 10.0 3 -0LC sp2_sp3_4 C15 N10 C11 C2 180.000 10.0 6 -0LC sp3_sp3_1 N10 C12 C13 C1 60.000 10.0 3 -0LC sp2_sp3_16 N3 C1 C13 C12 180.000 10.0 6 -0LC const_sp2_sp2_1 N3 C1 C2 C5 0.000 5.0 2 -0LC const_sp2_sp2_5 C2 C1 N3 C4 0.000 5.0 2 -0LC sp2_sp3_26 O24 C23 C18 C17 120.000 10.0 6 -0LC sp2_sp3_28 N25 C23 C18 C19 180.000 10.0 6 -0LC sp2_sp3_10 C5 C2 C11 N10 180.000 10.0 6 -0LC const_17 C1 C2 C5 C4 0.000 10.0 2 -0LC const_39 C2 C5 C7 C6 180.000 10.0 2 -0LC const_13 C9 C4 C5 C7 0.000 10.0 2 -0LC const_37 C4 C5 C7 C6 0.000 10.0 2 -0LC const_33 C8 C6 C7 C5 0.000 10.0 2 -0LC const_27 H25 C8 C9 C4 180.000 10.0 2 -0LC const_25 C6 C8 C9 C4 0.000 10.0 2 -0LC const_11 C9 C4 N3 C1 180.000 10.0 2 -0LC sp2_sp3_23 H1 N25 C26 C29 -60.000 10.0 6 -0LC sp3_sp3_78 C29 C26 C28 H5 -60.000 10.0 3 -0LC sp3_sp3_55 C29 C26 C27 C28 60.000 10.0 3 -0LC sp3_sp3_89 H17 C17 C18 C23 60.000 10.0 3 -0LC sp3_sp3_13 C23 C18 C19 C20 -60.000 10.0 3 -0LC sp3_sp3_19 C18 C19 C20 C22 -60.000 10.0 3 +0LC sp3_sp3_1 C19 C20 C22 C21 60.000 10.0 3 +0LC sp3_sp3_2 C17 C21 C22 C20 -60.000 10.0 3 +0LC sp3_sp3_3 C15 C17 C21 C22 -60.000 10.0 3 +0LC sp2_sp3_1 O16 C15 C17 C21 -60.000 20.0 6 +0LC sp2_sp2_1 O16 C15 N10 C12 180.000 5.0 2 +0LC sp2_sp3_2 C15 N10 C12 H18 -60.000 20.0 6 +0LC sp2_sp3_3 C15 N10 C11 C2 180.000 20.0 6 +0LC sp3_sp3_4 N10 C12 C13 C1 60.000 10.0 3 +0LC sp2_sp3_4 N3 C1 C13 C12 180.000 20.0 6 +0LC const_0 N3 C1 C2 C5 0.000 0.0 1 +0LC const_1 C2 C1 N3 C4 0.000 0.0 1 +0LC sp2_sp2_2 O24 C23 N25 H1 180.000 5.0 2 +0LC sp2_sp3_5 O24 C23 C18 C17 120.000 20.0 6 +0LC sp2_sp3_6 C5 C2 C11 N10 180.000 20.0 6 +0LC const_2 C1 C2 C5 C4 0.000 0.0 1 +0LC const_3 C4 C5 C7 C6 0.000 0.0 1 +0LC const_4 C9 C4 C5 C7 0.000 0.0 1 +0LC const_5 F14 C6 C7 C5 180.000 0.0 1 +0LC const_6 F14 C6 C8 C9 180.000 0.0 1 +0LC const_7 C6 C8 C9 C4 0.000 0.0 1 +0LC const_8 N3 C4 C9 C8 180.000 0.0 1 +0LC const_9 C9 C4 N3 C1 180.000 0.0 1 +0LC sp2_sp3_7 C23 N25 C26 C29 120.000 20.0 6 +0LC sp3_sp3_5 C29 C26 C28 C27 60.000 10.0 3 +0LC sp3_sp3_6 C29 C26 C27 C28 60.000 10.0 3 +0LC sp3_sp3_7 C15 C17 C18 C23 180.000 10.0 3 +0LC sp3_sp3_8 C23 C18 C19 C20 -60.000 10.0 3 +0LC sp3_sp3_9 C18 C19 C20 C22 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -310,65 +373,106 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -0LC chir_1 C26 N25 C29 C27 both -0LC chir_2 C18 C23 C17 C19 negative -0LC chir_3 C17 C15 C18 C21 negative +0LC chir_1 C18 C23 C17 C19 negative +0LC chir_2 C17 C15 C18 C21 negative +0LC chir_3 C26 N25 C29 C27 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0LC plan-1 C1 0.020 -0LC plan-1 C11 0.020 -0LC plan-1 C13 0.020 -0LC plan-1 C2 0.020 -0LC plan-1 C4 0.020 -0LC plan-1 C5 0.020 -0LC plan-1 C6 0.020 -0LC plan-1 C7 0.020 -0LC plan-1 C8 0.020 -0LC plan-1 C9 0.020 -0LC plan-1 F14 0.020 -0LC plan-1 H24 0.020 -0LC plan-1 H25 0.020 -0LC plan-1 H26 0.020 -0LC plan-1 H27 0.020 -0LC plan-1 N3 0.020 -0LC plan-2 C18 0.020 -0LC plan-2 C23 0.020 -0LC plan-2 N25 0.020 -0LC plan-2 O24 0.020 -0LC plan-3 C23 0.020 -0LC plan-3 C26 0.020 -0LC plan-3 H1 0.020 -0LC plan-3 N25 0.020 -0LC plan-4 C15 0.020 -0LC plan-4 C17 0.020 -0LC plan-4 N10 0.020 -0LC plan-4 O16 0.020 -0LC plan-5 C11 0.020 -0LC plan-5 C12 0.020 -0LC plan-5 C15 0.020 -0LC plan-5 N10 0.020 +0LC plan-1 C1 0.020 +0LC plan-1 C11 0.020 +0LC plan-1 C13 0.020 +0LC plan-1 C2 0.020 +0LC plan-1 C4 0.020 +0LC plan-1 C5 0.020 +0LC plan-1 C7 0.020 +0LC plan-1 C9 0.020 +0LC plan-1 H27 0.020 +0LC plan-1 N3 0.020 +0LC plan-2 C2 0.020 +0LC plan-2 C4 0.020 +0LC plan-2 C5 0.020 +0LC plan-2 C6 0.020 +0LC plan-2 C7 0.020 +0LC plan-2 C8 0.020 +0LC plan-2 C9 0.020 +0LC plan-2 F14 0.020 +0LC plan-2 H24 0.020 +0LC plan-2 H25 0.020 +0LC plan-2 H26 0.020 +0LC plan-2 N3 0.020 +0LC plan-3 C18 0.020 +0LC plan-3 C23 0.020 +0LC plan-3 N25 0.020 +0LC plan-3 O24 0.020 +0LC plan-4 C23 0.020 +0LC plan-4 C26 0.020 +0LC plan-4 H1 0.020 +0LC plan-4 N25 0.020 +0LC plan-5 C15 0.020 +0LC plan-5 C17 0.020 +0LC plan-5 N10 0.020 +0LC plan-5 O16 0.020 +0LC plan-6 C11 0.020 +0LC plan-6 C12 0.020 +0LC plan-6 C15 0.020 +0LC plan-6 N10 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0LC ring-1 C18 NO +0LC ring-1 C19 NO +0LC ring-1 C20 NO +0LC ring-1 C22 NO +0LC ring-1 C21 NO +0LC ring-1 C17 NO +0LC ring-2 N10 NO +0LC ring-2 C12 NO +0LC ring-2 C13 NO +0LC ring-2 C1 NO +0LC ring-2 C11 NO +0LC ring-2 C2 NO +0LC ring-3 C1 YES +0LC ring-3 C2 YES +0LC ring-3 C5 YES +0LC ring-3 C4 YES +0LC ring-3 N3 YES +0LC ring-4 C5 YES +0LC ring-4 C7 YES +0LC ring-4 C6 YES +0LC ring-4 C8 YES +0LC ring-4 C9 YES +0LC ring-4 C4 YES +0LC ring-5 C26 NO +0LC ring-5 C28 NO +0LC ring-5 C27 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0LC SMILES ACDLabs 12.01 N#CC5(NC(=O)C4CCCCC4C(=O)N2Cc1c3c(nc1CC2)ccc(F)c3)CC5 -0LC InChI InChI 1.03 InChI=1S/C23H25FN4O2/c24-14-5-6-19-17(11-14)18-12-28(10-7-20(18)26-19)22(30)16-4-2-1-3-15(16)21(29)27-23(13-25)8-9-23/h5-6,11,15-16,26H,1-4,7-10,12H2,(H,27,29)/t15-,16-/m1/s1 -0LC InChIKey InChI 1.03 HGJTURTZFKNELD-HZPDHXFCSA-N -0LC SMILES_CANONICAL CACTVS 3.370 Fc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N -0LC SMILES CACTVS 3.370 Fc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)[CH]4CCCC[CH]4C(=O)NC5(CC5)C#N -0LC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc2c(cc1F)c3c([nH]2)CCN(C3)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N -0LC SMILES "OpenEye OEToolkits" 1.7.6 c1cc2c(cc1F)c3c([nH]2)CCN(C3)C(=O)C4CCCCC4C(=O)NC5(CC5)C#N +0LC SMILES ACDLabs 12.01 "N#CC5(NC(=O)C4CCCCC4C(=O)N2Cc1c3c(nc1CC2)ccc(F)c3)CC5" +0LC InChI InChI 1.03 "InChI=1S/C23H25FN4O2/c24-14-5-6-19-17(11-14)18-12-28(10-7-20(18)26-19)22(30)16-4-2-1-3-15(16)21(29)27-23(13-25)8-9-23/h5-6,11,15-16,26H,1-4,7-10,12H2,(H,27,29)/t15-,16-/m1/s1" +0LC InChIKey InChI 1.03 HGJTURTZFKNELD-HZPDHXFCSA-N +0LC SMILES_CANONICAL CACTVS 3.370 "Fc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N" +0LC SMILES CACTVS 3.370 "Fc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)[CH]4CCCC[CH]4C(=O)NC5(CC5)C#N" +0LC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1F)c3c([nH]2)CCN(C3)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N" +0LC SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1F)c3c([nH]2)CCN(C3)C(=O)C4CCCCC4C(=O)NC5(CC5)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0LC acedrg 243 "dictionary generator" -0LC acedrg_database 11 "data source" -0LC rdkit 2017.03.2 "Chemoinformatics tool" -0LC refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0LC acedrg 326 "dictionary generator" +0LC acedrg_database 12 "data source" +0LC rdkit 2023.03.3 "Chemoinformatics tool" +0LC servalcat 0.4.120 'optimization tool' diff --git a/0/0LI.cif b/0/0LI.cif index 2dce17af7..dc249d0b1 100644 --- a/0/0LI.cif +++ b/0/0LI.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,165 +7,238 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0LI 0LI "3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide" NON-POLYMER 66 39 . -# +0LI 0LI "3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide" NON-POLYMER 66 39 . + data_comp_0LI -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0LI N1 N NRD5 0 1.698 -6.962 13.671 -0LI N3 N NT 0 5.812 7.884 19.260 -0LI C4 C CSP 0 3.866 -2.674 13.383 -0LI C5 C CR6 0 4.540 -1.411 13.254 -0LI C6 C CR6 0 5.161 -1.048 12.040 -0LI C7 C CR16 0 5.804 0.189 11.969 -0LI C8 C CR16 0 5.840 1.046 13.057 -0LI C10 C CR16 0 4.580 -0.542 14.346 -0LI C13 C CR6 0 5.524 4.001 15.988 -0LI C15 C CR16 0 5.096 6.071 17.113 -0LI C17 C CR6 0 7.332 5.128 17.165 -0LI C20 C CH2 0 6.858 7.351 18.373 -0LI C21 C CH2 0 5.609 7.031 20.436 -0LI C22 C CH2 0 4.504 7.578 21.309 -0LI C24 C CH2 0 6.112 9.253 19.692 -0LI C81 C CR16 0 1.838 -7.505 16.148 -0LI C82 C CR16 0 2.323 -6.980 17.337 -0LI C83 C CR16 0 3.004 -5.707 17.342 -0LI N81 N NRD6 0 3.205 -4.979 16.265 -0LI N82 N NT 0 2.703 -5.540 15.095 -0LI C84 C CR56 0 2.041 -6.739 14.967 -0LI C1 C CR15 0 2.155 -5.887 13.000 -0LI C2 C CR5 0 2.770 -5.006 13.844 -0LI C3 C CSP 0 3.385 -3.759 13.546 -0LI C9 C CR6 0 5.224 0.688 14.254 -0LI C11 C CH3 0 5.142 -1.958 10.836 -0LI C12 C C 0 5.251 1.595 15.445 -0LI O1 O O 0 5.444 1.142 16.569 -0LI N2 N NH1 0 5.050 2.915 15.208 -0LI C14 C CR16 0 4.648 5.009 16.353 -0LI C16 C CR6 0 6.425 6.157 17.542 -0LI C18 C CR16 0 6.851 4.065 16.395 -0LI C19 C CT 0 8.783 5.124 17.564 -0LI F1 F F 0 8.956 4.972 18.874 -0LI F2 F F 0 9.499 4.151 17.002 -0LI F3 F F 0 9.415 6.249 17.237 -0LI C23 C CH2 0 5.015 9.794 20.580 -0LI C25 C CH3 0 3.779 9.468 22.643 -0LI N4 N NT 0 4.812 8.937 21.746 -0LI H7 H H 0 6.223 0.445 11.164 -0LI H8 H H 0 6.278 1.876 12.984 -0LI H10 H H 0 4.160 -0.798 15.157 -0LI H15 H H 0 4.489 6.750 17.352 -0LI H20 H H 0 7.630 7.110 18.927 -0LI H20A H H 0 7.147 8.061 17.759 -0LI H21 H H 0 5.377 6.125 20.152 -0LI H21A H H 0 6.438 6.985 20.954 -0LI H22 H H 0 4.391 7.002 22.090 -0LI H22A H H 0 3.665 7.579 20.807 -0LI H24 H H 0 6.207 9.831 18.908 -0LI H24A H H 0 6.960 9.262 20.180 -0LI H81 H H 0 1.392 -8.331 16.121 -0LI H82 H H 0 2.205 -7.462 18.138 -0LI H83 H H 0 3.322 -5.376 18.161 -0LI H1 H H 0 2.048 -5.783 12.069 -0LI H11 H H 0 5.615 -1.540 10.098 -0LI H11A H H 0 4.223 -2.129 10.572 -0LI H11B H H 0 5.574 -2.799 11.058 -0LI HN2 H H 0 4.564 3.130 14.511 -0LI H14 H H 0 3.747 4.970 16.080 -0LI H18 H H 0 7.437 3.372 16.141 -0LI H23 H H 0 4.183 9.852 20.070 -0LI H23A H H 0 5.255 10.695 20.875 -0LI H25 H H 0 3.459 10.329 22.316 -0LI H25A H H 0 4.159 9.587 23.534 -0LI H25B H H 0 3.029 8.848 22.696 +0LI N1 N1 N N20 0 2.535 -7.206 13.766 +0LI N3 N3 N N30 0 5.997 7.939 19.280 +0LI C4 C4 C CSP 0 4.006 -2.669 13.482 +0LI C5 C5 C CR6 0 4.400 -1.320 13.186 +0LI C6 C6 C CR6 0 4.476 -0.873 11.857 +0LI C7 C7 C CR16 0 4.862 0.442 11.637 +0LI C8 C8 C CR16 0 5.152 1.300 12.682 +0LI C10 C10 C CR16 0 4.697 -0.456 14.234 +0LI C13 C13 C CR6 0 5.797 4.111 15.937 +0LI C15 C15 C CR16 0 5.678 6.405 16.604 +0LI C17 C17 C CR6 0 7.265 4.943 17.695 +0LI C20 C20 C CH2 0 7.083 7.421 18.409 +0LI C21 C21 C CH2 0 5.669 7.026 20.398 +0LI C22 C22 C CH2 0 4.481 7.536 21.190 +0LI C24 C24 C CH2 0 6.280 9.303 19.777 +0LI C81 C81 C CR16 0 2.244 -7.652 16.261 +0LI C82 C82 C CR16 0 2.366 -7.064 17.509 +0LI C83 C83 C CR16 0 2.797 -5.731 17.607 +0LI N81 N81 N N20 0 3.089 -5.028 16.518 +0LI N82 N82 N NH0 0 2.971 -5.607 15.259 +0LI C84 C84 C CR56 0 2.558 -6.897 15.107 +0LI C1 C1 C CR15 0 2.933 -6.102 13.122 +0LI C2 C2 C CR5 0 3.208 -5.109 14.010 +0LI C3 C3 C CSP 0 3.653 -3.787 13.730 +0LI C9 C9 C CR6 0 5.092 0.860 14.002 +0LI C11 C11 C CH3 0 4.162 -1.779 10.688 +0LI C12 C12 C C 0 5.383 1.719 15.209 +0LI O1 O1 O O 0 5.610 1.188 16.294 +0LI N2 N2 N NH1 0 5.339 3.078 15.066 +0LI C14 C14 C CR16 0 5.259 5.378 15.790 +0LI C16 C16 C CR6 0 6.681 6.222 17.555 +0LI C18 C18 C CR16 0 6.817 3.919 16.862 +0LI C19 C19 C CT 0 8.356 4.613 18.676 +0LI F1 F1 F F 0 8.004 4.779 19.938 +0LI F2 F2 F F 0 8.760 3.351 18.654 +0LI F3 F3 F F 0 9.477 5.282 18.458 +0LI C23 C23 C CH2 0 5.104 9.853 20.560 +0LI C25 C25 C CH3 0 3.590 9.452 22.480 +0LI N4 N4 N N30 0 4.722 8.932 21.680 +0LI H7 H7 H H 0 4.921 0.759 10.750 +0LI H8 H8 H H 0 5.418 2.182 12.490 +0LI H10 H10 H H 0 4.635 -0.782 15.120 +0LI H15 H15 H H 0 5.283 7.258 16.512 +0LI H20 H20 H H 0 7.865 7.204 18.959 +0LI H20A H20A H H 0 7.379 8.136 17.802 +0LI H21 H21 H H 0 6.437 6.937 20.993 +0LI H21A H21A H H 0 5.454 6.140 20.052 +0LI H22 H22 H H 0 4.328 6.944 21.949 +0LI H22A H22A H H 0 3.686 7.515 20.625 +0LI H24 H24 H H 0 6.460 9.898 19.025 +0LI H24A H24A H H 0 7.071 9.294 20.348 +0LI H81 H81 H H 0 1.958 -8.536 16.177 +0LI H82 H82 H H 0 2.158 -7.562 18.286 +0LI H83 H83 H H 0 2.881 -5.331 18.455 +0LI H1 H1 H H 0 3.011 -6.030 12.182 +0LI H11 H11 H H 0 4.010 -1.248 9.887 +0LI H11A H11A H H 0 3.362 -2.297 10.875 +0LI H11B H11B H H 0 4.909 -2.382 10.534 +0LI HN2 HN2 H H 0 4.937 3.382 14.355 +0LI H14 H14 H H 0 4.569 5.526 15.166 +0LI H18 H18 H H 0 7.197 3.064 16.941 +0LI H23 H23 H H 0 4.346 9.976 19.958 +0LI H23A H23A H H 0 5.345 10.726 20.923 +0LI H25 H25 H H 0 2.779 9.498 21.926 +0LI H25A H25A H H 0 3.805 10.351 22.814 +0LI H25B H25B H H 0 3.426 8.860 23.246 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0LI N1 N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|C<3>,1|H<1>,1|N<2>} +0LI N3 N[6](C[6]C[6]HH)2(CC[6a]HH){1|N<3>,4|H<1>} +0LI C4 C(C[6a]C[6a]2)(CC[5a]) +0LI C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC){1|H<1>,2|C<3>} +0LI C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<3>,2|H<1>} +0LI C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,2|C<3>} +0LI C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +0LI C10 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|C<4>,1|H<1>} +0LI C13 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|C<4>,1|H<1>} +0LI C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +0LI C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CF3){1|C<3>,1|H<1>,1|N<3>} +0LI C20 C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +0LI C21 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +0LI C22 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +0LI C24 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +0LI C81 C[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]H)(H){1|H<1>,1|N<2>,2|C<3>} +0LI C82 C[6](C[6]C[5a,6]H)(C[6]N[6]H)(H){1|N<2>,1|N<3>} +0LI C83 C[6](N[6]N[5a,6])(C[6]C[6]H)(H){1|H<1>,2|C<3>} +0LI N81 N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]H){1|C<2>,1|H<1>,1|N<2>,2|C<3>} +0LI N82 N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]){1|C<3>,3|H<1>} +0LI C84 C[5a,6](N[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]H){1|C<2>,1|C<3>,2|H<1>} +0LI C1 C[5a](C[5a]N[5a,6]C)(N[5a]C[5a,6])(H){1|C<3>,1|N<2>} +0LI C2 C[5a](N[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CC){2|C<3>} +0LI C3 C(C[5a]N[5a,6]C[5a])(CC[6a]) +0LI C9 C[6a](C[6a]C[6a]H)2(CNO){1|C<2>,1|C<3>,1|H<1>} +0LI C11 C(C[6a]C[6a]2)(H)3 +0LI C12 C(C[6a]C[6a]2)(NC[6a]H)(O) +0LI O1 O(CC[6a]N) +0LI N2 N(C[6a]C[6a]2)(CC[6a]O)(H) +0LI C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +0LI C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN[6]HH){1|C<3>,2|H<1>} +0LI C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +0LI C19 C(C[6a]C[6a]2)(F)3 +0LI F1 F(CC[6a]FF) +0LI F2 F(CC[6a]FF) +0LI F3 F(CC[6a]FF) +0LI C23 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +0LI C25 C(N[6]C[6]2)(H)3 +0LI N4 N[6](C[6]C[6]HH)2(CH3){1|N<3>,4|H<1>} +0LI H7 H(C[6a]C[6a]2) +0LI H8 H(C[6a]C[6a]2) +0LI H10 H(C[6a]C[6a]2) +0LI H15 H(C[6a]C[6a]2) +0LI H20 H(CC[6a]N[6]H) +0LI H20A H(CC[6a]N[6]H) +0LI H21 H(C[6]C[6]N[6]H) +0LI H21A H(C[6]C[6]N[6]H) +0LI H22 H(C[6]C[6]N[6]H) +0LI H22A H(C[6]C[6]N[6]H) +0LI H24 H(C[6]C[6]N[6]H) +0LI H24A H(C[6]C[6]N[6]H) +0LI H81 H(C[6]C[5a,6]C[6]) +0LI H82 H(C[6]C[6]2) +0LI H83 H(C[6]C[6]N[6]) +0LI H1 H(C[5a]C[5a]N[5a]) +0LI H11 H(CC[6a]HH) +0LI H11A H(CC[6a]HH) +0LI H11B H(CC[6a]HH) +0LI HN2 H(NC[6a]C) +0LI H14 H(C[6a]C[6a]2) +0LI H18 H(C[6a]C[6a]2) +0LI H23 H(C[6]C[6]N[6]H) +0LI H23A H(C[6]C[6]N[6]H) +0LI H25 H(CN[6]HH) +0LI H25A H(CN[6]HH) +0LI H25B H(CN[6]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0LI N1 C84 DOUBLE y 1.345 0.0200 1.345 0.0200 -0LI N1 C1 SINGLE y 1.332 0.0200 1.332 0.0200 -0LI N3 C20 SINGLE n 1.465 0.0100 1.465 0.0100 -0LI N3 C21 SINGLE n 1.463 0.0100 1.463 0.0100 -0LI N3 C24 SINGLE n 1.463 0.0100 1.463 0.0100 -0LI C4 C5 SINGLE n 1.437 0.0100 1.437 0.0100 -0LI C4 C3 TRIPLE n 1.196 0.0144 1.196 0.0144 -0LI C5 C6 DOUBLE y 1.402 0.0119 1.402 0.0119 -0LI C5 C10 SINGLE y 1.390 0.0116 1.390 0.0116 -0LI C6 C7 SINGLE y 1.392 0.0100 1.392 0.0100 -0LI C6 C11 SINGLE n 1.502 0.0188 1.502 0.0188 -0LI C7 C8 DOUBLE y 1.383 0.0100 1.383 0.0100 -0LI C8 C9 SINGLE y 1.389 0.0100 1.389 0.0100 -0LI C10 C9 DOUBLE y 1.388 0.0100 1.388 0.0100 -0LI C13 N2 SINGLE n 1.417 0.0100 1.417 0.0100 -0LI C13 C14 SINGLE y 1.385 0.0100 1.385 0.0100 -0LI C13 C18 DOUBLE y 1.386 0.0100 1.386 0.0100 -0LI C15 C14 DOUBLE y 1.380 0.0100 1.380 0.0100 -0LI C15 C16 SINGLE y 1.392 0.0100 1.392 0.0100 -0LI C17 C16 DOUBLE y 1.403 0.0108 1.403 0.0108 -0LI C17 C18 SINGLE y 1.388 0.0100 1.388 0.0100 -0LI C17 C19 SINGLE n 1.495 0.0102 1.495 0.0102 -0LI C20 C16 SINGLE n 1.509 0.0100 1.509 0.0100 -0LI C21 C22 SINGLE n 1.509 0.0100 1.509 0.0100 -0LI C22 N4 SINGLE n 1.457 0.0100 1.457 0.0100 -0LI C24 C23 SINGLE n 1.509 0.0100 1.509 0.0100 -0LI C81 C82 DOUBLE y 1.369 0.0200 1.369 0.0200 -0LI C81 C84 SINGLE y 1.416 0.0189 1.416 0.0189 -0LI C82 C83 SINGLE y 1.422 0.0200 1.422 0.0200 -0LI C83 N81 DOUBLE y 1.307 0.0137 1.307 0.0137 -0LI N81 N82 SINGLE y 1.389 0.0100 1.389 0.0100 -0LI N82 C84 SINGLE y 1.380 0.0200 1.380 0.0200 -0LI N82 C2 SINGLE y 1.370 0.0142 1.370 0.0142 -0LI C1 C2 DOUBLE y 1.371 0.0200 1.371 0.0200 -0LI C2 C3 SINGLE n 1.421 0.0102 1.421 0.0102 -0LI C9 C12 SINGLE n 1.496 0.0100 1.496 0.0100 -0LI C12 O1 DOUBLE n 1.226 0.0100 1.226 0.0100 -0LI C12 N2 SINGLE n 1.351 0.0126 1.351 0.0126 -0LI C19 F1 SINGLE n 1.329 0.0183 1.329 0.0183 -0LI C19 F2 SINGLE n 1.329 0.0183 1.329 0.0183 -0LI C19 F3 SINGLE n 1.329 0.0183 1.329 0.0183 -0LI C23 N4 SINGLE n 1.457 0.0100 1.457 0.0100 -0LI C25 N4 SINGLE n 1.462 0.0100 1.462 0.0100 -0LI C7 H7 SINGLE n 1.082 0.0130 0.943 0.0173 -0LI C8 H8 SINGLE n 1.082 0.0130 0.941 0.0168 -0LI C10 H10 SINGLE n 1.082 0.0130 0.948 0.0147 -0LI C15 H15 SINGLE n 1.082 0.0130 0.943 0.0173 -0LI C20 H20 SINGLE n 1.089 0.0100 0.982 0.0103 -0LI C20 H20A SINGLE n 1.089 0.0100 0.982 0.0103 -0LI C21 H21 SINGLE n 1.089 0.0100 0.978 0.0109 -0LI C21 H21A SINGLE n 1.089 0.0100 0.978 0.0109 -0LI C22 H22 SINGLE n 1.089 0.0100 0.978 0.0109 -0LI C22 H22A SINGLE n 1.089 0.0100 0.978 0.0109 -0LI C24 H24 SINGLE n 1.089 0.0100 0.978 0.0109 -0LI C24 H24A SINGLE n 1.089 0.0100 0.978 0.0109 -0LI C81 H81 SINGLE n 1.082 0.0130 0.939 0.0160 -0LI C82 H82 SINGLE n 1.082 0.0130 0.942 0.0156 -0LI C83 H83 SINGLE n 1.082 0.0130 0.939 0.0134 -0LI C1 H1 SINGLE n 1.082 0.0130 0.943 0.0179 -0LI C11 H11 SINGLE n 1.089 0.0100 0.971 0.0135 -0LI C11 H11A SINGLE n 1.089 0.0100 0.971 0.0135 -0LI C11 H11B SINGLE n 1.089 0.0100 0.971 0.0135 -0LI N2 HN2 SINGLE n 1.016 0.0100 0.876 0.0200 -0LI C14 H14 SINGLE n 1.082 0.0130 0.942 0.0183 -0LI C18 H18 SINGLE n 1.082 0.0130 0.942 0.0139 -0LI C23 H23 SINGLE n 1.089 0.0100 0.978 0.0109 -0LI C23 H23A SINGLE n 1.089 0.0100 0.978 0.0109 -0LI C25 H25 SINGLE n 1.089 0.0100 0.975 0.0100 -0LI C25 H25A SINGLE n 1.089 0.0100 0.975 0.0100 -0LI C25 H25B SINGLE n 1.089 0.0100 0.975 0.0100 +0LI N1 C84 DOUBLE y 1.372 0.0200 1.372 0.0200 +0LI N1 C1 SINGLE y 1.333 0.0200 1.333 0.0200 +0LI N3 C20 SINGLE n 1.469 0.0100 1.469 0.0100 +0LI N3 C21 SINGLE n 1.464 0.0100 1.464 0.0100 +0LI N3 C24 SINGLE n 1.464 0.0100 1.464 0.0100 +0LI C4 C5 SINGLE n 1.435 0.0100 1.435 0.0100 +0LI C4 C3 TRIPLE n 1.198 0.0106 1.198 0.0106 +0LI C5 C6 DOUBLE y 1.403 0.0100 1.403 0.0100 +0LI C5 C10 SINGLE y 1.391 0.0135 1.391 0.0135 +0LI C6 C7 SINGLE y 1.388 0.0113 1.388 0.0113 +0LI C6 C11 SINGLE n 1.502 0.0186 1.502 0.0186 +0LI C7 C8 DOUBLE y 1.383 0.0103 1.383 0.0103 +0LI C8 C9 SINGLE y 1.389 0.0100 1.389 0.0100 +0LI C10 C9 DOUBLE y 1.390 0.0100 1.390 0.0100 +0LI C13 N2 SINGLE n 1.417 0.0100 1.417 0.0100 +0LI C13 C14 SINGLE y 1.385 0.0100 1.385 0.0100 +0LI C13 C18 DOUBLE y 1.386 0.0100 1.386 0.0100 +0LI C15 C14 DOUBLE y 1.380 0.0100 1.380 0.0100 +0LI C15 C16 SINGLE y 1.394 0.0100 1.394 0.0100 +0LI C17 C16 DOUBLE y 1.401 0.0100 1.401 0.0100 +0LI C17 C18 SINGLE y 1.388 0.0100 1.388 0.0100 +0LI C17 C19 SINGLE n 1.491 0.0107 1.491 0.0107 +0LI C20 C16 SINGLE n 1.507 0.0160 1.507 0.0160 +0LI C21 C22 SINGLE n 1.509 0.0132 1.509 0.0132 +0LI C22 N4 SINGLE n 1.457 0.0200 1.457 0.0200 +0LI C24 C23 SINGLE n 1.509 0.0132 1.509 0.0132 +0LI C81 C82 DOUBLE n 1.377 0.0147 1.377 0.0147 +0LI C81 C84 SINGLE n 1.412 0.0100 1.412 0.0100 +0LI C82 C83 SINGLE n 1.400 0.0114 1.400 0.0114 +0LI C83 N81 DOUBLE n 1.323 0.0123 1.323 0.0123 +0LI N81 N82 SINGLE n 1.387 0.0101 1.387 0.0101 +0LI N82 C84 SINGLE y 1.361 0.0154 1.361 0.0154 +0LI N82 C2 SINGLE y 1.368 0.0149 1.368 0.0149 +0LI C1 C2 DOUBLE y 1.361 0.0187 1.361 0.0187 +0LI C2 C3 SINGLE n 1.423 0.0112 1.423 0.0112 +0LI C9 C12 SINGLE n 1.497 0.0100 1.497 0.0100 +0LI C12 O1 DOUBLE n 1.226 0.0100 1.226 0.0100 +0LI C12 N2 SINGLE n 1.353 0.0118 1.353 0.0118 +0LI C19 F1 SINGLE n 1.323 0.0200 1.323 0.0200 +0LI C19 F2 SINGLE n 1.323 0.0200 1.323 0.0200 +0LI C19 F3 SINGLE n 1.323 0.0200 1.323 0.0200 +0LI C23 N4 SINGLE n 1.457 0.0200 1.457 0.0200 +0LI C25 N4 SINGLE n 1.465 0.0124 1.465 0.0124 +0LI C7 H7 SINGLE n 1.085 0.0150 0.944 0.0143 +0LI C8 H8 SINGLE n 1.085 0.0150 0.942 0.0169 +0LI C10 H10 SINGLE n 1.085 0.0150 0.947 0.0149 +0LI C15 H15 SINGLE n 1.085 0.0150 0.944 0.0143 +0LI C20 H20 SINGLE n 1.092 0.0100 0.982 0.0141 +0LI C20 H20A SINGLE n 1.092 0.0100 0.982 0.0141 +0LI C21 H21 SINGLE n 1.092 0.0100 0.975 0.0100 +0LI C21 H21A SINGLE n 1.092 0.0100 0.975 0.0100 +0LI C22 H22 SINGLE n 1.092 0.0100 0.975 0.0100 +0LI C22 H22A SINGLE n 1.092 0.0100 0.975 0.0100 +0LI C24 H24 SINGLE n 1.092 0.0100 0.975 0.0100 +0LI C24 H24A SINGLE n 1.092 0.0100 0.975 0.0100 +0LI C81 H81 SINGLE n 1.085 0.0150 0.933 0.0106 +0LI C82 H82 SINGLE n 1.085 0.0150 0.946 0.0110 +0LI C83 H83 SINGLE n 1.085 0.0150 0.941 0.0103 +0LI C1 H1 SINGLE n 1.085 0.0150 0.946 0.0200 +0LI C11 H11 SINGLE n 1.092 0.0100 0.972 0.0144 +0LI C11 H11A SINGLE n 1.092 0.0100 0.972 0.0144 +0LI C11 H11B SINGLE n 1.092 0.0100 0.972 0.0144 +0LI N2 HN2 SINGLE n 1.013 0.0120 0.873 0.0200 +0LI C14 H14 SINGLE n 1.085 0.0150 0.942 0.0183 +0LI C18 H18 SINGLE n 1.085 0.0150 0.941 0.0133 +0LI C23 H23 SINGLE n 1.092 0.0100 0.975 0.0100 +0LI C23 H23A SINGLE n 1.092 0.0100 0.975 0.0100 +0LI C25 H25 SINGLE n 1.092 0.0100 0.980 0.0200 +0LI C25 H25A SINGLE n 1.092 0.0100 0.980 0.0200 +0LI C25 H25B SINGLE n 1.092 0.0100 0.980 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -174,127 +246,128 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0LI C84 N1 C1 103.357 1.50 -0LI C20 N3 C21 111.092 1.50 -0LI C20 N3 C24 111.092 1.50 -0LI C21 N3 C24 109.260 1.50 -0LI C5 C4 C3 176.888 1.50 -0LI C4 C5 C6 119.868 2.09 -0LI C4 C5 C10 120.284 1.50 -0LI C6 C5 C10 119.848 1.50 -0LI C5 C6 C7 118.579 1.50 -0LI C5 C6 C11 121.380 1.50 -0LI C7 C6 C11 120.041 1.50 -0LI C6 C7 C8 121.543 1.50 -0LI C6 C7 H7 119.016 1.50 -0LI C8 C7 H7 119.441 1.50 -0LI C7 C8 C9 120.527 1.50 -0LI C7 C8 H8 119.639 1.50 -0LI C9 C8 H8 119.833 1.50 -0LI C5 C10 C9 120.093 1.50 -0LI C5 C10 H10 119.578 1.50 -0LI C9 C10 H10 120.329 1.50 -0LI N2 C13 C14 120.224 2.93 -0LI N2 C13 C18 120.083 2.89 -0LI C14 C13 C18 119.692 1.50 -0LI C14 C15 C16 121.047 1.50 -0LI C14 C15 H15 119.704 1.50 -0LI C16 C15 H15 119.250 1.50 -0LI C16 C17 C18 119.202 1.50 -0LI C16 C17 C19 121.213 1.95 -0LI C18 C17 C19 119.584 1.50 -0LI N3 C20 C16 113.178 1.54 -0LI N3 C20 H20 108.958 1.50 -0LI N3 C20 H20A 108.958 1.50 -0LI C16 C20 H20 108.847 1.50 -0LI C16 C20 H20A 108.847 1.50 -0LI H20 C20 H20A 107.841 1.50 -0LI N3 C21 C22 110.702 1.50 -0LI N3 C21 H21 109.507 1.50 -0LI N3 C21 H21A 109.507 1.50 -0LI C22 C21 H21 109.532 1.50 -0LI C22 C21 H21A 109.532 1.50 -0LI H21 C21 H21A 108.187 1.50 -0LI C21 C22 N4 110.810 1.50 -0LI C21 C22 H22 109.532 1.50 -0LI C21 C22 H22A 109.532 1.50 -0LI N4 C22 H22 109.480 1.50 -0LI N4 C22 H22A 109.480 1.50 -0LI H22 C22 H22A 108.187 1.50 -0LI N3 C24 C23 110.702 1.50 -0LI N3 C24 H24 109.507 1.50 -0LI N3 C24 H24A 109.507 1.50 -0LI C23 C24 H24 109.532 1.50 -0LI C23 C24 H24A 109.532 1.50 -0LI H24 C24 H24A 108.187 1.50 -0LI C82 C81 C84 117.894 1.55 -0LI C82 C81 H81 121.235 1.50 -0LI C84 C81 H81 120.872 1.50 -0LI C81 C82 C83 120.244 2.29 -0LI C81 C82 H82 119.363 1.50 -0LI C83 C82 H82 120.394 1.50 -0LI C82 C83 N81 124.038 1.50 -0LI C82 C83 H83 118.158 1.50 -0LI N81 C83 H83 117.803 1.50 -0LI C83 N81 N82 115.193 1.50 -0LI N81 N82 C84 128.423 1.50 -0LI N81 N82 C2 124.904 1.50 -0LI C84 N82 C2 107.156 1.50 -0LI N1 C84 C81 130.121 3.00 -0LI N1 C84 N82 110.165 1.50 -0LI C81 C84 N82 119.714 1.50 -0LI N1 C1 C2 110.967 1.50 -0LI N1 C1 H1 122.810 1.67 -0LI C2 C1 H1 126.223 2.15 -0LI N82 C2 C1 109.138 1.70 -0LI N82 C2 C3 123.175 1.50 -0LI C1 C2 C3 127.687 2.48 -0LI C4 C3 C2 177.524 1.50 -0LI C8 C9 C10 119.410 1.50 -0LI C8 C9 C12 120.201 2.90 -0LI C10 C9 C12 120.389 2.69 -0LI C6 C11 H11 109.545 1.50 -0LI C6 C11 H11A 109.545 1.50 -0LI C6 C11 H11B 109.545 1.50 -0LI H11 C11 H11A 109.348 1.50 -0LI H11 C11 H11B 109.348 1.50 -0LI H11A C11 H11B 109.348 1.50 -0LI C9 C12 O1 120.916 1.50 -0LI C9 C12 N2 115.948 1.50 -0LI O1 C12 N2 123.137 1.50 -0LI C13 N2 C12 126.750 1.50 -0LI C13 N2 HN2 116.164 1.66 -0LI C12 N2 HN2 117.086 2.38 -0LI C13 C14 C15 120.188 1.50 -0LI C13 C14 H14 119.806 1.50 -0LI C15 C14 H14 120.006 1.50 -0LI C15 C16 C17 119.202 1.50 -0LI C15 C16 C20 120.951 1.50 -0LI C17 C16 C20 119.847 1.50 -0LI C13 C18 C17 120.668 1.50 -0LI C13 C18 H18 119.911 1.50 -0LI C17 C18 H18 119.420 1.50 -0LI C17 C19 F1 112.758 1.50 -0LI C17 C19 F2 112.758 1.50 -0LI C17 C19 F3 112.758 1.50 -0LI F1 C19 F2 105.974 1.50 -0LI F1 C19 F3 105.974 1.50 -0LI F2 C19 F3 105.974 1.50 -0LI C24 C23 N4 110.810 1.50 -0LI C24 C23 H23 109.532 1.50 -0LI C24 C23 H23A 109.532 1.50 -0LI N4 C23 H23 109.480 1.50 -0LI N4 C23 H23A 109.480 1.50 -0LI H23 C23 H23A 108.187 1.50 -0LI N4 C25 H25 109.526 1.50 -0LI N4 C25 H25A 109.526 1.50 -0LI N4 C25 H25B 109.526 1.50 -0LI H25 C25 H25A 109.428 1.50 -0LI H25 C25 H25B 109.428 1.50 -0LI H25A C25 H25B 109.428 1.50 -0LI C22 N4 C23 109.130 1.50 -0LI C22 N4 C25 110.746 1.50 -0LI C23 N4 C25 110.746 1.50 +0LI C84 N1 C1 105.503 1.70 +0LI C20 N3 C21 111.070 1.50 +0LI C20 N3 C24 111.070 1.50 +0LI C21 N3 C24 109.085 1.50 +0LI C5 C4 C3 180.000 3.00 +0LI C4 C5 C6 119.853 2.45 +0LI C4 C5 C10 120.168 1.67 +0LI C6 C5 C10 119.979 1.50 +0LI C5 C6 C7 118.195 1.50 +0LI C5 C6 C11 121.607 1.50 +0LI C7 C6 C11 120.198 1.50 +0LI C6 C7 C8 121.470 1.50 +0LI C6 C7 H7 119.065 1.50 +0LI C8 C7 H7 119.465 1.50 +0LI C7 C8 C9 120.496 1.50 +0LI C7 C8 H8 119.659 1.50 +0LI C9 C8 H8 119.845 1.50 +0LI C5 C10 C9 120.493 1.50 +0LI C5 C10 H10 119.464 1.50 +0LI C9 C10 H10 120.043 1.50 +0LI N2 C13 C14 120.363 3.00 +0LI N2 C13 C18 119.818 3.00 +0LI C14 C13 C18 119.819 1.50 +0LI C14 C15 C16 121.109 1.50 +0LI C14 C15 H15 119.509 1.50 +0LI C16 C15 H15 119.382 1.50 +0LI C16 C17 C18 119.284 1.50 +0LI C16 C17 C19 121.357 2.41 +0LI C18 C17 C19 119.359 1.50 +0LI N3 C20 C16 113.350 1.50 +0LI N3 C20 H20 108.907 1.50 +0LI N3 C20 H20A 108.907 1.50 +0LI C16 C20 H20 108.870 1.50 +0LI C16 C20 H20A 108.870 1.50 +0LI H20 C20 H20A 107.874 3.00 +0LI N3 C21 C22 110.540 1.50 +0LI N3 C21 H21 109.495 1.50 +0LI N3 C21 H21A 109.495 1.50 +0LI C22 C21 H21 109.518 1.50 +0LI C22 C21 H21A 109.518 1.50 +0LI H21 C21 H21A 108.210 1.50 +0LI C21 C22 N4 110.944 1.50 +0LI C21 C22 H22 109.518 1.50 +0LI C21 C22 H22A 109.518 1.50 +0LI N4 C22 H22 109.438 1.50 +0LI N4 C22 H22A 109.438 1.50 +0LI H22 C22 H22A 108.210 1.50 +0LI N3 C24 C23 110.540 1.50 +0LI N3 C24 H24 109.495 1.50 +0LI N3 C24 H24A 109.495 1.50 +0LI C23 C24 H24 109.518 1.50 +0LI C23 C24 H24A 109.518 1.50 +0LI H24 C24 H24A 108.210 1.50 +0LI C82 C81 C84 119.053 1.50 +0LI C82 C81 H81 120.829 1.50 +0LI C84 C81 H81 120.118 1.50 +0LI C81 C82 C83 119.942 3.00 +0LI C81 C82 H82 119.627 1.50 +0LI C83 C82 H82 120.431 1.50 +0LI C82 C83 N81 121.203 3.00 +0LI C82 C83 H83 119.454 1.50 +0LI N81 C83 H83 119.343 1.50 +0LI C83 N81 N82 118.403 2.79 +0LI N81 N82 C84 121.689 1.94 +0LI N81 N82 C2 130.521 1.50 +0LI C84 N82 C2 107.790 2.73 +0LI N1 C84 C81 131.480 3.00 +0LI N1 C84 N82 108.810 3.00 +0LI C81 C84 N82 119.710 1.50 +0LI N1 C1 C2 109.755 3.00 +0LI N1 C1 H1 124.588 1.50 +0LI C2 C1 H1 125.656 3.00 +0LI N82 C2 C1 108.142 2.19 +0LI N82 C2 C3 124.423 1.79 +0LI C1 C2 C3 127.435 3.00 +0LI C4 C3 C2 180.000 3.00 +0LI C8 C9 C10 119.368 1.50 +0LI C8 C9 C12 120.080 3.00 +0LI C10 C9 C12 120.552 3.00 +0LI C6 C11 H11 109.560 1.50 +0LI C6 C11 H11A 109.560 1.50 +0LI C6 C11 H11B 109.560 1.50 +0LI H11 C11 H11A 109.334 1.91 +0LI H11 C11 H11B 109.334 1.91 +0LI H11A C11 H11B 109.334 1.91 +0LI C9 C12 O1 120.994 1.50 +0LI C9 C12 N2 115.847 1.50 +0LI O1 C12 N2 123.159 1.50 +0LI C13 N2 C12 126.678 2.34 +0LI C13 N2 HN2 116.264 3.00 +0LI C12 N2 HN2 117.058 3.00 +0LI C13 C14 C15 120.318 1.50 +0LI C13 C14 H14 119.730 1.50 +0LI C15 C14 H14 119.953 1.50 +0LI C15 C16 C17 119.284 1.50 +0LI C15 C16 C20 120.692 1.50 +0LI C17 C16 C20 120.024 1.50 +0LI C13 C18 C17 120.186 1.50 +0LI C13 C18 H18 119.748 1.50 +0LI C17 C18 H18 120.066 1.50 +0LI C17 C19 F1 112.688 1.50 +0LI C17 C19 F2 112.688 1.50 +0LI C17 C19 F3 112.688 1.50 +0LI F1 C19 F2 105.767 3.00 +0LI F1 C19 F3 105.767 3.00 +0LI F2 C19 F3 105.767 3.00 +0LI C24 C23 N4 110.944 1.50 +0LI C24 C23 H23 109.518 1.50 +0LI C24 C23 H23A 109.518 1.50 +0LI N4 C23 H23 109.438 1.50 +0LI N4 C23 H23A 109.438 1.50 +0LI H23 C23 H23A 108.210 1.50 +0LI N4 C25 H25 109.514 1.50 +0LI N4 C25 H25A 109.514 1.50 +0LI N4 C25 H25B 109.514 1.50 +0LI H25 C25 H25A 109.444 1.72 +0LI H25 C25 H25B 109.444 1.72 +0LI H25A C25 H25B 109.444 1.72 +0LI C22 N4 C23 109.327 1.83 +0LI C22 N4 C25 110.681 1.50 +0LI C23 N4 C25 110.681 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -305,45 +378,43 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0LI const_42 C81 C84 N1 C1 180.000 10.0 2 -0LI const_55 C2 C1 N1 C84 0.000 10.0 2 -0LI const_36 C20 C16 C17 C19 0.000 10.0 2 -0LI const_39 C19 C17 C18 C13 180.000 10.0 2 -0LI sp2_sp3_7 C16 C17 C19 F1 150.000 10.0 6 -0LI sp2_sp3_14 C15 C16 C20 N3 -90.000 10.0 6 -0LI sp3_sp3_7 N3 C21 C22 N4 -60.000 10.0 3 -0LI sp3_sp3_17 C21 C22 N4 C25 180.000 10.0 3 -0LI sp3_sp3_28 N4 C23 C24 N3 60.000 10.0 3 -0LI sp2_sp2_1 C84 C81 C82 C83 0.000 5.0 2 -0LI sp2_sp2_18 C82 C81 C84 N1 180.000 5.0 2 -0LI sp2_sp2_5 C81 C82 C83 N81 0.000 5.0 2 -0LI sp2_sp2_9 C82 C83 N81 N82 0.000 5.0 2 -0LI sp2_sp2_11 C83 N81 N82 C84 0.000 5.0 2 -0LI const_44 N1 C84 N82 N81 180.000 10.0 2 -0LI const_50 C3 C2 N82 N81 0.000 10.0 2 -0LI sp3_sp3_38 C16 C20 N3 C21 -60.000 10.0 3 -0LI sp3_sp3_2 C22 C21 N3 C20 180.000 10.0 3 -0LI sp3_sp3_44 C23 C24 N3 C20 -60.000 10.0 3 -0LI const_52 N1 C1 C2 C3 180.000 10.0 2 -0LI other_tor_4 C4 C3 C2 N82 90.000 10.0 1 -0LI sp2_sp2_23 O1 C12 C9 C8 0.000 5.0 2 -0LI sp2_sp2_27 O1 C12 N2 C13 0.000 5.0 2 -0LI other_tor_3 C2 C3 C4 C5 180.000 10.0 1 -0LI other_tor_1 C3 C4 C5 C6 90.000 10.0 1 -0LI sp3_sp3_23 C24 C23 N4 C25 60.000 10.0 3 -0LI sp3_sp3_50 H25 C25 N4 C22 -60.000 10.0 3 -0LI const_sp2_sp2_4 C4 C5 C6 C11 0.000 5.0 2 -0LI const_58 C9 C10 C5 C4 180.000 10.0 2 -0LI sp2_sp3_1 C5 C6 C11 H11 150.000 10.0 6 -0LI const_sp2_sp2_7 C11 C6 C7 C8 180.000 5.0 2 -0LI const_sp2_sp2_9 C6 C7 C8 C9 0.000 5.0 2 -0LI const_14 C7 C8 C9 C12 180.000 10.0 2 -0LI const_18 C5 C10 C9 C12 180.000 10.0 2 -0LI sp2_sp2_13 C14 C13 N2 C12 180.000 5.0 2 -0LI const_23 N2 C13 C14 C15 180.000 10.0 2 -0LI const_63 N2 C13 C18 C17 180.000 10.0 2 -0LI const_25 C13 C14 C15 C16 0.000 10.0 2 -0LI const_30 C14 C15 C16 C20 180.000 10.0 2 +0LI const_0 C81 C84 N1 C1 180.000 0.0 1 +0LI const_1 C2 C1 N1 C84 0.000 0.0 1 +0LI const_2 C20 C16 C17 C19 0.000 0.0 1 +0LI const_3 C19 C17 C18 C13 180.000 0.0 1 +0LI sp2_sp3_1 C16 C17 C19 F1 150.000 20.0 6 +0LI sp2_sp3_2 C15 C16 C20 N3 -90.000 20.0 6 +0LI sp3_sp3_1 N3 C21 C22 N4 -60.000 10.0 3 +0LI sp3_sp3_2 C21 C22 N4 C25 180.000 10.0 3 +0LI sp3_sp3_3 N4 C23 C24 N3 60.000 10.0 3 +0LI sp2_sp2_1 C84 C81 C82 C83 0.000 5.0 1 +0LI sp2_sp2_2 C82 C81 C84 N1 180.000 5.0 1 +0LI sp2_sp2_3 C81 C82 C83 N81 0.000 5.0 1 +0LI sp2_sp2_4 C82 C83 N81 N82 0.000 5.0 1 +0LI sp2_sp2_5 C83 N81 N82 C84 0.000 5.0 1 +0LI const_4 N1 C84 N82 N81 180.000 0.0 1 +0LI const_5 C3 C2 N82 N81 0.000 0.0 1 +0LI sp3_sp3_4 C16 C20 N3 C21 -60.000 10.0 3 +0LI sp3_sp3_5 C22 C21 N3 C20 180.000 10.0 3 +0LI sp3_sp3_6 C23 C24 N3 C20 -60.000 10.0 3 +0LI const_6 N1 C1 C2 C3 180.000 0.0 1 +0LI sp2_sp2_6 O1 C12 C9 C8 0.000 5.0 2 +0LI sp2_sp2_7 O1 C12 N2 C13 0.000 5.0 2 +0LI sp3_sp3_7 C24 C23 N4 C25 60.000 10.0 3 +0LI sp3_sp3_8 H25 C25 N4 C22 -60.000 10.0 3 +0LI const_7 C4 C5 C6 C11 0.000 0.0 1 +0LI const_8 C9 C10 C5 C4 180.000 0.0 1 +0LI sp2_sp3_3 C5 C6 C11 H11 150.000 20.0 6 +0LI const_9 C11 C6 C7 C8 180.000 0.0 1 +0LI const_10 C6 C7 C8 C9 0.000 0.0 1 +0LI const_11 C7 C8 C9 C12 180.000 0.0 1 +0LI const_12 C5 C10 C9 C12 180.000 0.0 1 +0LI sp2_sp2_8 C14 C13 N2 C12 180.000 5.0 2 +0LI const_13 N2 C13 C14 C15 180.000 0.0 1 +0LI const_14 N2 C13 C18 C17 180.000 0.0 1 +0LI const_15 C13 C14 C15 C16 0.000 0.0 1 +0LI const_16 C14 C15 C16 C20 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -352,79 +423,124 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -0LI chir_1 N3 C21 C24 C20 both -0LI chir_2 C19 F1 F2 F3 both -0LI chir_3 N4 C22 C23 C25 both +0LI chir_1 N3 C21 C24 C20 both +0LI chir_2 C19 F1 F2 F3 both +0LI chir_3 N4 C22 C23 C25 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0LI plan-1 C1 0.020 -0LI plan-1 C2 0.020 -0LI plan-1 C3 0.020 -0LI plan-1 C81 0.020 -0LI plan-1 C82 0.020 -0LI plan-1 C83 0.020 -0LI plan-1 C84 0.020 -0LI plan-1 H1 0.020 -0LI plan-1 H81 0.020 -0LI plan-1 H82 0.020 -0LI plan-1 H83 0.020 -0LI plan-1 N1 0.020 -0LI plan-1 N81 0.020 -0LI plan-1 N82 0.020 -0LI plan-2 C13 0.020 -0LI plan-2 C14 0.020 -0LI plan-2 C15 0.020 -0LI plan-2 C16 0.020 -0LI plan-2 C17 0.020 -0LI plan-2 C18 0.020 -0LI plan-2 C19 0.020 -0LI plan-2 C20 0.020 -0LI plan-2 H14 0.020 -0LI plan-2 H15 0.020 -0LI plan-2 H18 0.020 -0LI plan-2 N2 0.020 -0LI plan-3 C10 0.020 -0LI plan-3 C11 0.020 -0LI plan-3 C12 0.020 -0LI plan-3 C4 0.020 -0LI plan-3 C5 0.020 -0LI plan-3 C6 0.020 -0LI plan-3 C7 0.020 -0LI plan-3 C8 0.020 -0LI plan-3 C9 0.020 -0LI plan-3 H10 0.020 -0LI plan-3 H7 0.020 -0LI plan-3 H8 0.020 -0LI plan-4 C12 0.020 -0LI plan-4 C9 0.020 -0LI plan-4 N2 0.020 -0LI plan-4 O1 0.020 -0LI plan-5 C12 0.020 -0LI plan-5 C13 0.020 -0LI plan-5 HN2 0.020 -0LI plan-5 N2 0.020 +0LI plan-1 C1 0.020 +0LI plan-1 C2 0.020 +0LI plan-1 C3 0.020 +0LI plan-1 C81 0.020 +0LI plan-1 C84 0.020 +0LI plan-1 H1 0.020 +0LI plan-1 N1 0.020 +0LI plan-1 N81 0.020 +0LI plan-1 N82 0.020 +0LI plan-2 C13 0.020 +0LI plan-2 C14 0.020 +0LI plan-2 C15 0.020 +0LI plan-2 C16 0.020 +0LI plan-2 C17 0.020 +0LI plan-2 C18 0.020 +0LI plan-2 C19 0.020 +0LI plan-2 C20 0.020 +0LI plan-2 H14 0.020 +0LI plan-2 H15 0.020 +0LI plan-2 H18 0.020 +0LI plan-2 N2 0.020 +0LI plan-3 C10 0.020 +0LI plan-3 C11 0.020 +0LI plan-3 C12 0.020 +0LI plan-3 C4 0.020 +0LI plan-3 C5 0.020 +0LI plan-3 C6 0.020 +0LI plan-3 C7 0.020 +0LI plan-3 C8 0.020 +0LI plan-3 C9 0.020 +0LI plan-3 H10 0.020 +0LI plan-3 H7 0.020 +0LI plan-3 H8 0.020 +0LI plan-4 C81 0.020 +0LI plan-4 C82 0.020 +0LI plan-4 C84 0.020 +0LI plan-4 H81 0.020 +0LI plan-5 C81 0.020 +0LI plan-5 C82 0.020 +0LI plan-5 C83 0.020 +0LI plan-5 H82 0.020 +0LI plan-6 C82 0.020 +0LI plan-6 C83 0.020 +0LI plan-6 H83 0.020 +0LI plan-6 N81 0.020 +0LI plan-7 C12 0.020 +0LI plan-7 C9 0.020 +0LI plan-7 N2 0.020 +0LI plan-7 O1 0.020 +0LI plan-8 C12 0.020 +0LI plan-8 C13 0.020 +0LI plan-8 HN2 0.020 +0LI plan-8 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0LI ring-1 N1 YES +0LI ring-1 N82 YES +0LI ring-1 C84 YES +0LI ring-1 C1 YES +0LI ring-1 C2 YES +0LI ring-2 C13 YES +0LI ring-2 C15 YES +0LI ring-2 C17 YES +0LI ring-2 C14 YES +0LI ring-2 C16 YES +0LI ring-2 C18 YES +0LI ring-3 N3 NO +0LI ring-3 C21 NO +0LI ring-3 C22 NO +0LI ring-3 C24 NO +0LI ring-3 C23 NO +0LI ring-3 N4 NO +0LI ring-4 C81 NO +0LI ring-4 C82 NO +0LI ring-4 C83 NO +0LI ring-4 N81 NO +0LI ring-4 N82 NO +0LI ring-4 C84 NO +0LI ring-5 C5 YES +0LI ring-5 C6 YES +0LI ring-5 C7 YES +0LI ring-5 C8 YES +0LI ring-5 C10 YES +0LI ring-5 C9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0LI SMILES ACDLabs 12.01 FC(F)(F)c1cc(ccc1CN2CCN(C)CC2)NC(=O)c5cc(C#Cc3cnc4cccnn34)c(cc5)C -0LI InChI InChI 1.03 InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39) -0LI InChIKey InChI 1.03 PHXJVRSECIGDHY-UHFFFAOYSA-N -0LI SMILES_CANONICAL CACTVS 3.370 CN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5cccnn45)cc2C(F)(F)F -0LI SMILES CACTVS 3.370 CN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5cccnn45)cc2C(F)(F)F -0LI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 Cc1ccc(cc1C#Cc2cnc3n2nccc3)C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C -0LI SMILES "OpenEye OEToolkits" 1.7.6 Cc1ccc(cc1C#Cc2cnc3n2nccc3)C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C +0LI SMILES ACDLabs 12.01 "FC(F)(F)c1cc(ccc1CN2CCN(C)CC2)NC(=O)c5cc(C#Cc3cnc4cccnn34)c(cc5)C" +0LI InChI InChI 1.03 "InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)" +0LI InChIKey InChI 1.03 PHXJVRSECIGDHY-UHFFFAOYSA-N +0LI SMILES_CANONICAL CACTVS 3.370 "CN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5cccnn45)cc2C(F)(F)F" +0LI SMILES CACTVS 3.370 "CN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5cccnn45)cc2C(F)(F)F" +0LI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1C#Cc2cnc3n2nccc3)C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C" +0LI SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1C#Cc2cnc3n2nccc3)C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0LI acedrg 243 "dictionary generator" -0LI acedrg_database 11 "data source" -0LI rdkit 2017.03.2 "Chemoinformatics tool" -0LI refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0LI acedrg 326 "dictionary generator" +0LI acedrg_database 12 "data source" +0LI rdkit 2023.03.3 "Chemoinformatics tool" +0LI servalcat 0.4.120 'optimization tool' diff --git a/0/0N6.cif b/0/0N6.cif index ca2ceb60a..7aac58859 100644 --- a/0/0N6.cif +++ b/0/0N6.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,146 +7,210 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0N6 0N6 (R)-(3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide NON-POLYMER 57 31 . -# +0N6 0N6 "(R)-(3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide" NON-POLYMER 57 31 . + data_comp_0N6 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0N6 C9 C CR16 0 -25.593 16.866 7.126 -0N6 C5 C CR66 0 -24.989 15.611 7.261 -0N6 C3 C CH2 0 -24.401 14.918 6.056 -0N6 C2 C CH2 0 -24.277 13.428 6.264 -0N6 N1 N NT1 0 -23.565 13.168 7.526 -0N6 C1 C CH2 0 -24.283 13.659 8.700 -0N6 C4 C CR66 0 -24.927 15.015 8.520 -0N6 C6 C CR16 0 -25.475 15.669 9.626 -0N6 C7 C CR16 0 -26.075 16.910 9.493 -0N6 C8 C CR6 0 -26.133 17.518 8.226 -0N6 S1 S S3 0 -26.897 19.105 8.017 -0N6 O1 O O 0 -26.904 19.767 9.287 -0N6 O3 O O 0 -26.284 19.751 6.896 -0N6 N2 N NT1 0 -28.443 18.846 7.616 -0N6 C10 C CH1 0 -29.418 18.403 8.611 -0N6 C12 C C 0 -30.242 19.587 9.124 -0N6 O2 O O 0 -30.812 20.298 8.300 -0N6 N3 N NR5 0 -30.364 19.843 10.444 -0N6 C13 C CH2 0 -31.224 20.918 10.972 -0N6 C14 C CH2 0 -31.329 20.594 12.446 -0N6 C15 C CH2 0 -30.011 19.976 12.770 -0N6 C16 C CH2 0 -29.679 19.144 11.547 -0N6 C11 C CH2 0 -30.357 17.360 7.986 -0N6 C17 C CR6 0 -29.664 16.066 7.639 -0N6 C22 C CR16 0 -29.253 15.804 6.336 -0N6 C18 C CR16 0 -29.418 15.105 8.612 -0N6 C19 C CR16 0 -28.779 13.914 8.294 -0N6 C20 C CR16 0 -28.374 13.661 6.997 -0N6 C21 C CR6 0 -28.613 14.611 6.014 -0N6 C23 C CSP 0 -28.201 14.368 4.663 -0N6 N4 N NSP 0 -27.842 14.177 3.588 -0N6 H1 H H 0 -25.632 17.268 6.274 -0N6 H2 H H 0 -24.971 15.088 5.275 -0N6 H3 H H 0 -23.513 15.292 5.869 -0N6 H4 H H 0 -23.777 13.026 5.519 -0N6 H5 H H 0 -25.170 13.018 6.303 -0N6 H6 H H 0 -23.405 12.294 7.600 -0N6 H8 H H 0 -23.653 13.708 9.457 -0N6 H9 H H 0 -24.983 13.007 8.937 -0N6 H10 H H 0 -25.433 15.259 10.475 -0N6 H11 H H 0 -26.437 17.338 10.242 -0N6 H12 H H 0 -28.726 19.428 7.051 -0N6 H13 H H 0 -28.939 17.972 9.352 -0N6 H14 H H 0 -30.815 21.797 10.832 -0N6 H15 H H 0 -32.107 20.906 10.546 -0N6 H16 H H 0 -32.061 19.966 12.616 -0N6 H17 H H 0 -31.475 21.405 12.974 -0N6 H18 H H 0 -30.075 19.414 13.568 -0N6 H19 H H 0 -29.330 20.664 12.919 -0N6 H20 H H 0 -28.712 19.114 11.397 -0N6 H21 H H 0 -30.014 18.228 11.644 -0N6 H22 H H 0 -30.753 17.738 7.174 -0N6 H23 H H 0 -31.085 17.171 8.615 -0N6 H24 H H 0 -29.414 16.448 5.665 -0N6 H25 H H 0 -29.689 15.265 9.502 -0N6 H26 H H 0 -28.622 13.277 8.964 -0N6 H27 H H 0 -27.942 12.852 6.787 +0N6 C9 C9 C CR16 0 -25.622 16.881 7.090 +0N6 C5 C5 C CR66 0 -25.049 15.617 7.250 +0N6 C3 C3 C CH2 0 -24.448 14.909 6.056 +0N6 C2 C2 C CH2 0 -24.341 13.412 6.244 +0N6 N1 N1 N N31 0 -23.723 13.107 7.551 +0N6 C1 C1 C CH2 0 -24.404 13.679 8.714 +0N6 C4 C4 C CR66 0 -25.018 15.044 8.513 +0N6 C6 C6 C CR16 0 -25.575 15.722 9.599 +0N6 C7 C7 C CR16 0 -26.145 16.970 9.438 +0N6 C8 C8 C CR6 0 -26.172 17.557 8.169 +0N6 S1 S1 S S3 0 -26.900 19.162 7.923 +0N6 O1 O1 O O 0 -26.818 19.879 9.164 +0N6 O3 O3 O O 0 -26.317 19.744 6.748 +0N6 N2 N2 N N31 0 -28.474 18.944 7.593 +0N6 C10 C10 C CH1 0 -29.439 18.407 8.555 +0N6 C12 C12 C C 0 -30.295 19.552 9.134 +0N6 O2 O2 O O 0 -30.867 20.273 8.319 +0N6 N3 N3 N NH0 0 -30.426 19.788 10.487 +0N6 C13 C13 C CH2 0 -31.281 20.881 10.990 +0N6 C14 C14 C CH2 0 -31.332 20.676 12.487 +0N6 C15 C15 C CH2 0 -30.052 19.988 12.813 +0N6 C16 C16 C CH2 0 -29.801 19.087 11.627 +0N6 C11 C11 C CH2 0 -30.332 17.332 7.925 +0N6 C17 C17 C CR6 0 -29.592 16.037 7.601 +0N6 C22 C22 C CR16 0 -29.067 15.807 6.333 +0N6 C18 C18 C CR16 0 -29.419 15.049 8.567 +0N6 C19 C19 C CR16 0 -28.746 13.876 8.275 +0N6 C20 C20 C CR16 0 -28.230 13.658 7.014 +0N6 C21 C21 C CR6 0 -28.393 14.630 6.042 +0N6 C23 C23 C CSP 0 -27.863 14.423 4.720 +0N6 N4 N4 N NSP 0 -27.442 14.258 3.670 +0N6 H1 H1 H H 0 -25.637 17.273 6.232 +0N6 H2 H2 H H 0 -24.992 15.090 5.261 +0N6 H3 H3 H H 0 -23.555 15.272 5.881 +0N6 H4 H4 H H 0 -23.789 13.027 5.530 +0N6 H5 H5 H H 0 -25.233 13.004 6.200 +0N6 H6 H6 H H 0 -22.862 13.328 7.556 +0N6 H8 H8 H H 0 -23.756 13.734 9.455 +0N6 H9 H9 H H 0 -25.117 13.057 8.992 +0N6 H10 H10 H H 0 -25.558 15.324 10.455 +0N6 H11 H11 H H 0 -26.519 17.420 10.180 +0N6 H12 H12 H H 0 -28.660 18.901 6.741 +0N6 H13 H13 H H 0 -28.930 17.973 9.276 +0N6 H14 H14 H H 0 -32.182 20.828 10.599 +0N6 H15 H15 H H 0 -30.894 21.757 10.769 +0N6 H16 H16 H H 0 -32.101 20.123 12.739 +0N6 H17 H17 H H 0 -31.393 21.535 12.954 +0N6 H18 H18 H H 0 -29.323 20.635 12.922 +0N6 H19 H19 H H 0 -30.137 19.465 13.637 +0N6 H20 H20 H H 0 -28.837 18.966 11.481 +0N6 H21 H21 H H 0 -30.212 18.204 11.763 +0N6 H22 H22 H H 0 -31.070 17.131 8.542 +0N6 H23 H23 H H 0 -30.725 17.693 7.099 +0N6 H24 H24 H H 0 -29.175 16.467 5.665 +0N6 H25 H25 H H 0 -29.766 15.184 9.434 +0N6 H26 H26 H H 0 -28.640 13.222 8.940 +0N6 H27 H27 H H 0 -27.773 12.856 6.820 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0N6 C9 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]S)(H){1|C<3>,2|C<4>,3|H<1>} +0N6 C5 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(C[6]C[6]HH){1|C<3>,1|N<3>,1|S<4>,5|H<1>} +0N6 C3 C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(H)2{1|C<4>,2|C<3>,2|H<1>} +0N6 C2 C[6](C[6]C[6,6a]HH)(N[6]C[6]H)(H)2{2|C<3>,2|H<1>} +0N6 N1 N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(H){2|C<3>,2|H<1>} +0N6 C1 C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(H)2{1|C<4>,2|C<3>,3|H<1>} +0N6 C4 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(C[6]N[6]HH){1|C<3>,1|C<4>,5|H<1>} +0N6 C6 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>,1|S<4>,2|H<1>} +0N6 C7 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +0N6 C8 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SNOO){1|C<3>,1|C<4>,1|H<1>} +0N6 S1 S(C[6a]C[6a]2)(NCH)(O)2 +0N6 O1 O(SC[6a]NO) +0N6 O3 O(SC[6a]NO) +0N6 N2 N(SC[6a]OO)(CCCH)(H) +0N6 C10 C(CC[6a]HH)(CN[5]O)(NHS)(H) +0N6 C12 C(N[5]C[5]2)(CCHN)(O) +0N6 O2 O(CN[5]C) +0N6 N3 N[5](C[5]C[5]HH)2(CCO){4|H<1>} +0N6 C13 C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>} +0N6 C14 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,2|H<1>} +0N6 C15 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,2|H<1>} +0N6 C16 C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>} +0N6 C11 C(C[6a]C[6a]2)(CCHN)(H)2 +0N6 C17 C[6a](C[6a]C[6a]H)2(CCHH){1|C<2>,1|C<3>,1|H<1>} +0N6 C22 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +0N6 C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +0N6 C19 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|C<4>} +0N6 C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +0N6 C21 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|H<1>} +0N6 C23 C(C[6a]C[6a]2)(N) +0N6 N4 N(CC[6a]) +0N6 H1 H(C[6a]C[6,6a]C[6a]) +0N6 H2 H(C[6]C[6,6a]C[6]H) +0N6 H3 H(C[6]C[6,6a]C[6]H) +0N6 H4 H(C[6]C[6]N[6]H) +0N6 H5 H(C[6]C[6]N[6]H) +0N6 H6 H(N[6]C[6]2) +0N6 H8 H(C[6]C[6,6a]N[6]H) +0N6 H9 H(C[6]C[6,6a]N[6]H) +0N6 H10 H(C[6a]C[6,6a]C[6a]) +0N6 H11 H(C[6a]C[6a]2) +0N6 H12 H(NCS) +0N6 H13 H(CCCN) +0N6 H14 H(C[5]C[5]N[5]H) +0N6 H15 H(C[5]C[5]N[5]H) +0N6 H16 H(C[5]C[5]2H) +0N6 H17 H(C[5]C[5]2H) +0N6 H18 H(C[5]C[5]2H) +0N6 H19 H(C[5]C[5]2H) +0N6 H20 H(C[5]C[5]N[5]H) +0N6 H21 H(C[5]C[5]N[5]H) +0N6 H22 H(CC[6a]CH) +0N6 H23 H(CC[6a]CH) +0N6 H24 H(C[6a]C[6a]2) +0N6 H25 H(C[6a]C[6a]2) +0N6 H26 H(C[6a]C[6a]2) +0N6 H27 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0N6 C23 N4 TRIPLE n 1.149 0.0200 1.149 0.0200 -0N6 C3 C2 SINGLE n 1.508 0.0100 1.508 0.0100 -0N6 C5 C3 SINGLE n 1.506 0.0100 1.506 0.0100 -0N6 C2 N1 SINGLE n 1.469 0.0123 1.469 0.0123 -0N6 C21 C23 SINGLE n 1.433 0.0140 1.433 0.0140 -0N6 S1 O3 DOUBLE n 1.431 0.0100 1.431 0.0100 -0N6 C9 C5 DOUBLE y 1.396 0.0100 1.396 0.0100 -0N6 C9 C8 SINGLE y 1.385 0.0100 1.385 0.0100 -0N6 C5 C4 SINGLE y 1.387 0.0100 1.387 0.0100 -0N6 N1 C1 SINGLE n 1.459 0.0102 1.459 0.0102 -0N6 C22 C21 DOUBLE y 1.389 0.0100 1.389 0.0100 -0N6 C20 C21 SINGLE y 1.384 0.0119 1.384 0.0119 -0N6 C17 C22 SINGLE y 1.388 0.0100 1.388 0.0100 -0N6 S1 N2 SINGLE n 1.617 0.0119 1.617 0.0119 -0N6 N2 C10 SINGLE n 1.460 0.0102 1.460 0.0102 -0N6 C8 S1 SINGLE n 1.773 0.0100 1.773 0.0100 -0N6 S1 O1 DOUBLE n 1.431 0.0100 1.431 0.0100 -0N6 C7 C8 DOUBLE y 1.398 0.0166 1.398 0.0166 -0N6 C1 C4 SINGLE n 1.509 0.0103 1.509 0.0103 -0N6 C4 C6 DOUBLE y 1.393 0.0100 1.393 0.0100 -0N6 C19 C20 DOUBLE y 1.377 0.0109 1.377 0.0109 -0N6 C11 C17 SINGLE n 1.508 0.0100 1.508 0.0100 -0N6 C17 C18 DOUBLE y 1.385 0.0110 1.385 0.0110 -0N6 C10 C11 SINGLE n 1.535 0.0103 1.535 0.0103 -0N6 C12 O2 DOUBLE n 1.227 0.0149 1.227 0.0149 -0N6 C10 C12 SINGLE n 1.526 0.0114 1.526 0.0114 -0N6 C6 C7 SINGLE y 1.381 0.0100 1.381 0.0100 -0N6 C12 N3 SINGLE n 1.342 0.0108 1.342 0.0108 -0N6 C18 C19 SINGLE y 1.383 0.0105 1.383 0.0105 -0N6 N3 C13 SINGLE n 1.471 0.0104 1.471 0.0104 -0N6 N3 C16 SINGLE n 1.471 0.0104 1.471 0.0104 -0N6 C13 C14 SINGLE n 1.516 0.0140 1.516 0.0140 -0N6 C15 C16 SINGLE n 1.516 0.0140 1.516 0.0140 -0N6 C14 C15 SINGLE n 1.500 0.0200 1.500 0.0200 -0N6 C9 H1 SINGLE n 1.082 0.0130 0.943 0.0181 -0N6 C3 H2 SINGLE n 1.089 0.0100 0.982 0.0147 -0N6 C3 H3 SINGLE n 1.089 0.0100 0.982 0.0147 -0N6 C2 H4 SINGLE n 1.089 0.0100 0.983 0.0182 -0N6 C2 H5 SINGLE n 1.089 0.0100 0.983 0.0182 -0N6 N1 H6 SINGLE n 1.036 0.0160 0.892 0.0200 -0N6 C1 H8 SINGLE n 1.089 0.0100 0.986 0.0100 -0N6 C1 H9 SINGLE n 1.089 0.0100 0.986 0.0100 -0N6 C6 H10 SINGLE n 1.082 0.0130 0.944 0.0167 -0N6 C7 H11 SINGLE n 1.082 0.0130 0.936 0.0200 -0N6 N2 H12 SINGLE n 1.036 0.0160 0.857 0.0200 -0N6 C10 H13 SINGLE n 1.089 0.0100 0.984 0.0149 -0N6 C13 H14 SINGLE n 1.089 0.0100 0.980 0.0138 -0N6 C13 H15 SINGLE n 1.089 0.0100 0.980 0.0138 -0N6 C14 H16 SINGLE n 1.089 0.0100 0.979 0.0132 -0N6 C14 H17 SINGLE n 1.089 0.0100 0.979 0.0132 -0N6 C15 H18 SINGLE n 1.089 0.0100 0.979 0.0132 -0N6 C15 H19 SINGLE n 1.089 0.0100 0.979 0.0132 -0N6 C16 H20 SINGLE n 1.089 0.0100 0.980 0.0138 -0N6 C16 H21 SINGLE n 1.089 0.0100 0.980 0.0138 -0N6 C11 H22 SINGLE n 1.089 0.0100 0.980 0.0164 -0N6 C11 H23 SINGLE n 1.089 0.0100 0.980 0.0164 -0N6 C22 H24 SINGLE n 1.082 0.0130 0.944 0.0123 -0N6 C18 H25 SINGLE n 1.082 0.0130 0.944 0.0174 -0N6 C19 H26 SINGLE n 1.082 0.0130 0.938 0.0101 -0N6 C20 H27 SINGLE n 1.082 0.0130 0.941 0.0168 +0N6 C23 N4 TRIPLE n 1.143 0.0104 1.143 0.0104 +0N6 C3 C2 SINGLE n 1.508 0.0100 1.508 0.0100 +0N6 C5 C3 SINGLE n 1.508 0.0100 1.508 0.0100 +0N6 C2 N1 SINGLE n 1.467 0.0153 1.467 0.0153 +0N6 C21 C23 SINGLE n 1.440 0.0100 1.440 0.0100 +0N6 S1 O3 DOUBLE n 1.435 0.0100 1.435 0.0100 +0N6 C9 C5 DOUBLE y 1.397 0.0108 1.397 0.0108 +0N6 C9 C8 SINGLE y 1.386 0.0100 1.386 0.0100 +0N6 C5 C4 SINGLE y 1.386 0.0100 1.386 0.0100 +0N6 N1 C1 SINGLE n 1.459 0.0108 1.459 0.0108 +0N6 C22 C21 DOUBLE y 1.388 0.0100 1.388 0.0100 +0N6 C20 C21 SINGLE y 1.384 0.0100 1.384 0.0100 +0N6 C17 C22 SINGLE y 1.389 0.0185 1.389 0.0185 +0N6 S1 N2 SINGLE n 1.621 0.0100 1.621 0.0100 +0N6 N2 C10 SINGLE n 1.459 0.0118 1.459 0.0118 +0N6 C8 S1 SINGLE n 1.775 0.0100 1.775 0.0100 +0N6 S1 O1 DOUBLE n 1.435 0.0100 1.435 0.0100 +0N6 C7 C8 DOUBLE y 1.397 0.0136 1.397 0.0136 +0N6 C1 C4 SINGLE n 1.509 0.0103 1.509 0.0103 +0N6 C4 C6 DOUBLE y 1.396 0.0100 1.396 0.0100 +0N6 C19 C20 DOUBLE y 1.380 0.0112 1.380 0.0112 +0N6 C11 C17 SINGLE n 1.523 0.0100 1.523 0.0100 +0N6 C17 C18 DOUBLE y 1.390 0.0116 1.390 0.0116 +0N6 C10 C11 SINGLE n 1.529 0.0100 1.529 0.0100 +0N6 C12 O2 DOUBLE n 1.222 0.0142 1.222 0.0142 +0N6 C10 C12 SINGLE n 1.527 0.0138 1.527 0.0138 +0N6 C6 C7 SINGLE y 1.381 0.0100 1.381 0.0100 +0N6 C12 N3 SINGLE n 1.347 0.0161 1.347 0.0161 +0N6 C18 C19 SINGLE y 1.383 0.0130 1.383 0.0130 +0N6 N3 C13 SINGLE n 1.470 0.0100 1.470 0.0100 +0N6 N3 C16 SINGLE n 1.470 0.0100 1.470 0.0100 +0N6 C13 C14 SINGLE n 1.513 0.0195 1.513 0.0195 +0N6 C15 C16 SINGLE n 1.513 0.0195 1.513 0.0195 +0N6 C14 C15 SINGLE n 1.498 0.0200 1.498 0.0200 +0N6 C9 H1 SINGLE n 1.085 0.0150 0.944 0.0127 +0N6 C3 H2 SINGLE n 1.092 0.0100 0.980 0.0156 +0N6 C3 H3 SINGLE n 1.092 0.0100 0.980 0.0156 +0N6 C2 H4 SINGLE n 1.092 0.0100 0.981 0.0185 +0N6 C2 H5 SINGLE n 1.092 0.0100 0.981 0.0185 +0N6 N1 H6 SINGLE n 1.018 0.0520 0.884 0.0200 +0N6 C1 H8 SINGLE n 1.092 0.0100 0.986 0.0100 +0N6 C1 H9 SINGLE n 1.092 0.0100 0.986 0.0100 +0N6 C6 H10 SINGLE n 1.085 0.0150 0.944 0.0194 +0N6 C7 H11 SINGLE n 1.085 0.0150 0.945 0.0123 +0N6 N2 H12 SINGLE n 1.018 0.0520 0.869 0.0200 +0N6 C10 H13 SINGLE n 1.092 0.0100 0.985 0.0119 +0N6 C13 H14 SINGLE n 1.092 0.0100 0.983 0.0200 +0N6 C13 H15 SINGLE n 1.092 0.0100 0.983 0.0200 +0N6 C14 H16 SINGLE n 1.092 0.0100 0.980 0.0127 +0N6 C14 H17 SINGLE n 1.092 0.0100 0.980 0.0127 +0N6 C15 H18 SINGLE n 1.092 0.0100 0.980 0.0127 +0N6 C15 H19 SINGLE n 1.092 0.0100 0.980 0.0127 +0N6 C16 H20 SINGLE n 1.092 0.0100 0.983 0.0200 +0N6 C16 H21 SINGLE n 1.092 0.0100 0.983 0.0200 +0N6 C11 H22 SINGLE n 1.092 0.0100 0.983 0.0163 +0N6 C11 H23 SINGLE n 1.092 0.0100 0.983 0.0163 +0N6 C22 H24 SINGLE n 1.085 0.0150 0.945 0.0132 +0N6 C18 H25 SINGLE n 1.085 0.0150 0.944 0.0143 +0N6 C19 H26 SINGLE n 1.085 0.0150 0.938 0.0100 +0N6 C20 H27 SINGLE n 1.085 0.0150 0.943 0.0163 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -155,115 +218,116 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0N6 C5 C9 C8 120.808 1.50 -0N6 C5 C9 H1 119.346 1.50 -0N6 C8 C9 H1 119.846 1.50 -0N6 C3 C5 C9 120.945 1.75 -0N6 C3 C5 C4 119.794 1.99 -0N6 C9 C5 C4 119.261 1.50 -0N6 C2 C3 C5 111.164 1.50 -0N6 C2 C3 H2 109.199 1.50 -0N6 C2 C3 H3 109.199 1.50 -0N6 C5 C3 H2 109.345 1.50 -0N6 C5 C3 H3 109.345 1.50 -0N6 H2 C3 H3 107.965 1.50 -0N6 C3 C2 N1 109.135 1.50 -0N6 C3 C2 H4 109.927 1.50 -0N6 C3 C2 H5 109.927 1.50 -0N6 N1 C2 H4 109.326 1.50 -0N6 N1 C2 H5 109.326 1.50 -0N6 H4 C2 H5 108.694 1.50 -0N6 C2 N1 C1 111.782 3.00 -0N6 C2 N1 H6 109.383 3.00 -0N6 C1 N1 H6 110.625 3.00 -0N6 N1 C1 C4 113.879 1.67 -0N6 N1 C1 H8 108.787 1.50 -0N6 N1 C1 H9 108.787 1.50 -0N6 C4 C1 H8 108.802 1.50 -0N6 C4 C1 H9 108.802 1.50 -0N6 H8 C1 H9 107.753 1.50 -0N6 C5 C4 C1 120.535 1.50 -0N6 C5 C4 C6 119.465 1.50 -0N6 C1 C4 C6 120.001 1.50 -0N6 C4 C6 C7 120.592 1.50 -0N6 C4 C6 H10 119.571 1.50 -0N6 C7 C6 H10 119.837 1.50 -0N6 C8 C7 C6 119.574 1.50 -0N6 C8 C7 H11 120.291 1.50 -0N6 C6 C7 H11 120.135 1.50 -0N6 C9 C8 S1 119.313 1.50 -0N6 C9 C8 C7 120.300 1.50 -0N6 S1 C8 C7 120.387 1.50 -0N6 O3 S1 N2 106.820 1.50 -0N6 O3 S1 C8 108.022 1.50 -0N6 O3 S1 O1 119.599 1.50 -0N6 N2 S1 C8 107.637 1.50 -0N6 N2 S1 O1 106.820 1.50 -0N6 C8 S1 O1 108.022 1.50 -0N6 S1 N2 C10 120.490 1.71 -0N6 S1 N2 H12 111.495 3.00 -0N6 C10 N2 H12 114.792 3.00 -0N6 N2 C10 C11 109.925 1.50 -0N6 N2 C10 C12 110.395 1.96 -0N6 N2 C10 H13 108.676 1.50 -0N6 C11 C10 C12 109.416 1.50 -0N6 C11 C10 H13 108.240 1.50 -0N6 C12 C10 H13 109.397 1.50 -0N6 O2 C12 C10 120.359 1.84 -0N6 O2 C12 N3 120.683 1.54 -0N6 C10 C12 N3 118.958 2.08 -0N6 C12 N3 C13 124.683 3.00 -0N6 C12 N3 C16 124.683 3.00 -0N6 C13 N3 C16 110.635 1.50 -0N6 N3 C13 C14 103.135 1.50 -0N6 N3 C13 H14 111.133 1.50 -0N6 N3 C13 H15 111.133 1.50 -0N6 C14 C13 H14 111.171 1.50 -0N6 C14 C13 H15 111.171 1.50 -0N6 H14 C13 H15 108.998 1.50 -0N6 C13 C14 C15 104.440 1.79 -0N6 C13 C14 H16 110.793 1.50 -0N6 C13 C14 H17 110.793 1.50 -0N6 C15 C14 H16 110.800 1.50 -0N6 C15 C14 H17 110.800 1.50 -0N6 H16 C14 H17 108.899 1.50 -0N6 C16 C15 C14 104.440 1.79 -0N6 C16 C15 H18 110.793 1.50 -0N6 C16 C15 H19 110.793 1.50 -0N6 C14 C15 H18 110.800 1.50 -0N6 C14 C15 H19 110.800 1.50 -0N6 H18 C15 H19 108.899 1.50 -0N6 N3 C16 C15 103.135 1.50 -0N6 N3 C16 H20 111.133 1.50 -0N6 N3 C16 H21 111.133 1.50 -0N6 C15 C16 H20 111.171 1.50 -0N6 C15 C16 H21 111.171 1.50 -0N6 H20 C16 H21 108.998 1.50 -0N6 C17 C11 C10 113.420 1.89 -0N6 C17 C11 H22 108.862 1.50 -0N6 C17 C11 H23 108.862 1.50 -0N6 C10 C11 H22 108.793 1.50 -0N6 C10 C11 H23 108.793 1.50 -0N6 H22 C11 H23 107.782 1.50 -0N6 C22 C17 C11 120.855 1.50 -0N6 C22 C17 C18 118.131 1.50 -0N6 C11 C17 C18 121.014 1.50 -0N6 C21 C22 C17 121.281 1.50 -0N6 C21 C22 H24 119.781 1.50 -0N6 C17 C22 H24 118.938 1.50 -0N6 C17 C18 C19 120.580 1.50 -0N6 C17 C18 H25 119.612 1.50 -0N6 C19 C18 H25 119.807 1.50 -0N6 C20 C19 C18 120.184 1.50 -0N6 C20 C19 H26 119.907 1.50 -0N6 C18 C19 H26 119.907 1.50 -0N6 C21 C20 C19 119.272 1.50 -0N6 C21 C20 H27 120.604 1.50 -0N6 C19 C20 H27 120.124 1.50 -0N6 C23 C21 C22 119.493 1.50 -0N6 C23 C21 C20 119.953 1.50 -0N6 C22 C21 C20 120.554 1.50 -0N6 N4 C23 C21 177.968 1.50 +0N6 C5 C9 C8 120.891 1.50 +0N6 C5 C9 H1 119.318 1.50 +0N6 C8 C9 H1 119.791 1.50 +0N6 C3 C5 C9 120.564 3.00 +0N6 C3 C5 C4 120.203 2.60 +0N6 C9 C5 C4 119.233 1.50 +0N6 C2 C3 C5 111.347 1.50 +0N6 C2 C3 H2 109.199 1.50 +0N6 C2 C3 H3 109.199 1.50 +0N6 C5 C3 H2 109.482 1.50 +0N6 C5 C3 H3 109.482 1.50 +0N6 H2 C3 H3 107.748 2.84 +0N6 C3 C2 N1 108.968 1.50 +0N6 C3 C2 H4 109.899 1.50 +0N6 C3 C2 H5 109.899 1.50 +0N6 N1 C2 H4 109.249 1.50 +0N6 N1 C2 H5 109.249 1.50 +0N6 H4 C2 H5 108.481 1.50 +0N6 C2 N1 C1 111.364 3.00 +0N6 C2 N1 H6 110.291 3.00 +0N6 C1 N1 H6 110.625 3.00 +0N6 N1 C1 C4 113.879 2.80 +0N6 N1 C1 H8 108.787 1.50 +0N6 N1 C1 H9 108.787 1.50 +0N6 C4 C1 H8 108.802 1.50 +0N6 C4 C1 H9 108.802 1.50 +0N6 H8 C1 H9 107.778 1.50 +0N6 C5 C4 C1 120.471 1.50 +0N6 C5 C4 C6 119.592 1.50 +0N6 C1 C4 C6 119.937 1.50 +0N6 C4 C6 C7 120.568 1.50 +0N6 C4 C6 H10 119.683 1.50 +0N6 C7 C6 H10 119.748 1.50 +0N6 C8 C7 C6 119.417 1.50 +0N6 C8 C7 H11 120.321 1.50 +0N6 C6 C7 H11 120.263 1.50 +0N6 C9 C8 S1 119.082 1.50 +0N6 C9 C8 C7 120.299 1.50 +0N6 S1 C8 C7 120.620 1.50 +0N6 O3 S1 N2 106.987 1.77 +0N6 O3 S1 C8 107.997 1.50 +0N6 O3 S1 O1 119.639 1.50 +0N6 N2 S1 C8 107.551 2.22 +0N6 N2 S1 O1 106.987 1.77 +0N6 C8 S1 O1 107.997 1.50 +0N6 S1 N2 C10 121.019 2.90 +0N6 S1 N2 H12 114.940 3.00 +0N6 C10 N2 H12 116.510 3.00 +0N6 N2 C10 C11 110.787 1.50 +0N6 N2 C10 C12 110.247 2.80 +0N6 N2 C10 H13 108.284 1.50 +0N6 C11 C10 C12 109.815 1.50 +0N6 C11 C10 H13 108.323 1.74 +0N6 C12 C10 H13 109.444 1.50 +0N6 O2 C12 C10 120.556 2.57 +0N6 O2 C12 N3 121.202 2.36 +0N6 C10 C12 N3 118.242 2.13 +0N6 C12 N3 C13 124.815 3.00 +0N6 C12 N3 C16 124.815 3.00 +0N6 C13 N3 C16 110.371 1.81 +0N6 N3 C13 C14 103.499 1.50 +0N6 N3 C13 H14 111.057 1.50 +0N6 N3 C13 H15 111.057 1.50 +0N6 C14 C13 H14 111.194 1.50 +0N6 C14 C13 H15 111.194 1.50 +0N6 H14 C13 H15 109.021 1.88 +0N6 C13 C14 C15 104.651 3.00 +0N6 C13 C14 H16 110.794 1.50 +0N6 C13 C14 H17 110.794 1.50 +0N6 C15 C14 H16 110.771 1.50 +0N6 C15 C14 H17 110.771 1.50 +0N6 H16 C14 H17 108.871 1.50 +0N6 C16 C15 C14 104.651 3.00 +0N6 C16 C15 H18 110.794 1.50 +0N6 C16 C15 H19 110.794 1.50 +0N6 C14 C15 H18 110.771 1.50 +0N6 C14 C15 H19 110.771 1.50 +0N6 H18 C15 H19 108.871 1.50 +0N6 N3 C16 C15 103.499 1.50 +0N6 N3 C16 H20 111.057 1.50 +0N6 N3 C16 H21 111.057 1.50 +0N6 C15 C16 H20 111.194 1.50 +0N6 C15 C16 H21 111.194 1.50 +0N6 H20 C16 H21 109.021 1.88 +0N6 C17 C11 C10 113.384 2.65 +0N6 C17 C11 H22 108.859 1.50 +0N6 C17 C11 H23 108.859 1.50 +0N6 C10 C11 H22 108.762 1.50 +0N6 C10 C11 H23 108.762 1.50 +0N6 H22 C11 H23 107.843 2.16 +0N6 C22 C17 C11 120.988 1.50 +0N6 C22 C17 C18 118.098 1.50 +0N6 C11 C17 C18 120.914 1.50 +0N6 C21 C22 C17 121.129 1.50 +0N6 C21 C22 H24 119.919 1.50 +0N6 C17 C22 H24 118.952 1.50 +0N6 C17 C18 C19 120.719 1.50 +0N6 C17 C18 H25 119.541 1.50 +0N6 C19 C18 H25 119.740 1.50 +0N6 C20 C19 C18 120.268 1.50 +0N6 C20 C19 H26 119.866 1.50 +0N6 C18 C19 H26 119.866 1.50 +0N6 C21 C20 C19 119.159 1.50 +0N6 C21 C20 H27 120.635 1.50 +0N6 C19 C20 H27 120.206 1.50 +0N6 C23 C21 C22 119.448 1.50 +0N6 C23 C21 C20 119.924 1.50 +0N6 C22 C21 C20 120.628 1.50 +0N6 N4 C23 C21 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -274,36 +338,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0N6 const_23 C3 C5 C9 C8 180.000 10.0 2 -0N6 const_43 S1 C8 C9 C5 180.000 10.0 2 -0N6 sp3_sp3_53 C10 N2 S1 O3 180.000 10.0 3 -0N6 sp3_sp3_55 C11 C10 N2 S1 180.000 10.0 3 -0N6 sp2_sp3_31 O2 C12 C10 N2 0.000 10.0 6 -0N6 sp3_sp3_61 N2 C10 C11 C17 180.000 10.0 3 -0N6 sp2_sp2_3 O2 C12 N3 C13 0.000 5.0 2 -0N6 sp2_sp3_4 C12 N3 C13 C14 180.000 10.0 6 -0N6 sp2_sp3_40 C12 N3 C16 C15 180.000 10.0 6 -0N6 sp3_sp3_1 N3 C13 C14 C15 -60.000 10.0 3 -0N6 sp3_sp3_10 C13 C14 C15 C16 60.000 10.0 3 -0N6 sp2_sp3_10 C9 C5 C3 C2 180.000 10.0 6 -0N6 const_25 C1 C4 C5 C3 0.000 10.0 2 -0N6 sp3_sp3_19 C14 C15 C16 N3 -60.000 10.0 3 -0N6 sp2_sp3_26 C22 C17 C11 C10 -90.000 10.0 6 -0N6 const_sp2_sp2_3 C11 C17 C22 C21 180.000 5.0 2 -0N6 const_47 C11 C17 C18 C19 180.000 10.0 2 -0N6 const_sp2_sp2_7 C23 C21 C22 C17 180.000 5.0 2 -0N6 const_17 C17 C18 C19 C20 0.000 10.0 2 -0N6 const_13 C18 C19 C20 C21 0.000 10.0 2 -0N6 const_10 C19 C20 C21 C23 180.000 10.0 2 -0N6 other_tor_1 N4 C23 C21 C22 90.000 10.0 1 -0N6 sp3_sp3_28 N1 C2 C3 C5 -60.000 10.0 3 -0N6 sp3_sp3_37 C3 C2 N1 C1 60.000 10.0 3 -0N6 sp3_sp3_43 C4 C1 N1 C2 -60.000 10.0 3 -0N6 sp2_sp3_13 C5 C4 C1 N1 0.000 10.0 6 -0N6 const_29 C5 C4 C6 C7 0.000 10.0 2 -0N6 const_33 C4 C6 C7 C8 0.000 10.0 2 -0N6 const_38 C6 C7 C8 S1 180.000 10.0 2 -0N6 sp2_sp3_19 C9 C8 S1 O3 150.000 10.0 6 +0N6 const_0 C3 C5 C9 C8 180.000 0.0 1 +0N6 const_1 S1 C8 C9 C5 180.000 0.0 1 +0N6 sp3_sp3_1 C10 N2 S1 O3 180.000 10.0 3 +0N6 sp3_sp3_2 C11 C10 N2 S1 180.000 10.0 3 +0N6 sp2_sp3_1 O2 C12 C10 N2 0.000 20.0 6 +0N6 sp3_sp3_3 N2 C10 C11 C17 180.000 10.0 3 +0N6 sp2_sp2_1 O2 C12 N3 C13 0.000 5.0 2 +0N6 sp2_sp3_2 C12 N3 C13 C14 180.000 20.0 6 +0N6 sp2_sp3_3 C12 N3 C16 C15 180.000 20.0 6 +0N6 sp3_sp3_4 N3 C13 C14 C15 -60.000 10.0 3 +0N6 sp3_sp3_5 C13 C14 C15 C16 60.000 10.0 3 +0N6 sp2_sp3_4 C9 C5 C3 C2 180.000 20.0 6 +0N6 const_2 C1 C4 C5 C3 0.000 0.0 1 +0N6 sp3_sp3_6 C14 C15 C16 N3 -60.000 10.0 3 +0N6 sp2_sp3_5 C22 C17 C11 C10 -90.000 20.0 6 +0N6 const_3 C11 C17 C22 C21 180.000 0.0 1 +0N6 const_4 C11 C17 C18 C19 180.000 0.0 1 +0N6 const_5 C23 C21 C22 C17 180.000 0.0 1 +0N6 const_6 C17 C18 C19 C20 0.000 0.0 1 +0N6 const_7 C18 C19 C20 C21 0.000 0.0 1 +0N6 const_8 C19 C20 C21 C23 180.000 0.0 1 +0N6 sp3_sp3_7 N1 C2 C3 C5 -60.000 10.0 3 +0N6 sp3_sp3_8 C3 C2 N1 C1 60.000 10.0 3 +0N6 sp3_sp3_9 C4 C1 N1 C2 -60.000 10.0 3 +0N6 sp2_sp3_6 C5 C4 C1 N1 0.000 20.0 6 +0N6 const_9 C5 C4 C6 C7 0.000 0.0 1 +0N6 const_10 C4 C6 C7 C8 0.000 0.0 1 +0N6 const_11 C6 C7 C8 S1 180.000 0.0 1 +0N6 sp2_sp3_7 C9 C8 S1 O3 150.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -312,66 +376,98 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -0N6 chir_1 S1 O3 O1 N2 both -0N6 chir_2 C10 N2 C12 C11 negative -0N6 chir_3 N1 C1 C2 H6 both -0N6 chir_4 N2 S1 C10 H12 both +0N6 chir_1 C10 N2 C12 C11 negative +0N6 chir_2 S1 O3 O1 N2 both +0N6 chir_3 N1 C1 C2 H6 both +0N6 chir_4 N2 S1 C10 H12 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0N6 plan-1 C1 0.020 -0N6 plan-1 C3 0.020 -0N6 plan-1 C4 0.020 -0N6 plan-1 C5 0.020 -0N6 plan-1 C6 0.020 -0N6 plan-1 C7 0.020 -0N6 plan-1 C8 0.020 -0N6 plan-1 C9 0.020 -0N6 plan-1 H1 0.020 -0N6 plan-1 H10 0.020 -0N6 plan-1 H11 0.020 -0N6 plan-1 S1 0.020 -0N6 plan-2 C11 0.020 -0N6 plan-2 C17 0.020 -0N6 plan-2 C18 0.020 -0N6 plan-2 C19 0.020 -0N6 plan-2 C20 0.020 -0N6 plan-2 C21 0.020 -0N6 plan-2 C22 0.020 -0N6 plan-2 C23 0.020 -0N6 plan-2 H24 0.020 -0N6 plan-2 H25 0.020 -0N6 plan-2 H26 0.020 -0N6 plan-2 H27 0.020 -0N6 plan-3 C10 0.020 -0N6 plan-3 C12 0.020 -0N6 plan-3 N3 0.020 -0N6 plan-3 O2 0.020 -0N6 plan-4 C12 0.020 -0N6 plan-4 C13 0.020 -0N6 plan-4 C16 0.020 -0N6 plan-4 N3 0.020 +0N6 plan-1 C1 0.020 +0N6 plan-1 C3 0.020 +0N6 plan-1 C4 0.020 +0N6 plan-1 C5 0.020 +0N6 plan-1 C6 0.020 +0N6 plan-1 C7 0.020 +0N6 plan-1 C8 0.020 +0N6 plan-1 C9 0.020 +0N6 plan-1 H1 0.020 +0N6 plan-1 H10 0.020 +0N6 plan-1 H11 0.020 +0N6 plan-1 S1 0.020 +0N6 plan-2 C11 0.020 +0N6 plan-2 C17 0.020 +0N6 plan-2 C18 0.020 +0N6 plan-2 C19 0.020 +0N6 plan-2 C20 0.020 +0N6 plan-2 C21 0.020 +0N6 plan-2 C22 0.020 +0N6 plan-2 C23 0.020 +0N6 plan-2 H24 0.020 +0N6 plan-2 H25 0.020 +0N6 plan-2 H26 0.020 +0N6 plan-2 H27 0.020 +0N6 plan-3 C10 0.020 +0N6 plan-3 C12 0.020 +0N6 plan-3 N3 0.020 +0N6 plan-3 O2 0.020 +0N6 plan-4 C12 0.020 +0N6 plan-4 C13 0.020 +0N6 plan-4 C16 0.020 +0N6 plan-4 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0N6 ring-1 C9 YES +0N6 ring-1 C5 YES +0N6 ring-1 C4 YES +0N6 ring-1 C6 YES +0N6 ring-1 C7 YES +0N6 ring-1 C8 YES +0N6 ring-2 N3 NO +0N6 ring-2 C13 NO +0N6 ring-2 C14 NO +0N6 ring-2 C15 NO +0N6 ring-2 C16 NO +0N6 ring-3 C5 NO +0N6 ring-3 C3 NO +0N6 ring-3 C2 NO +0N6 ring-3 N1 NO +0N6 ring-3 C1 NO +0N6 ring-3 C4 NO +0N6 ring-4 C17 YES +0N6 ring-4 C22 YES +0N6 ring-4 C18 YES +0N6 ring-4 C19 YES +0N6 ring-4 C20 YES +0N6 ring-4 C21 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0N6 SMILES ACDLabs 12.01 O=C(N1CCCC1)C(NS(=O)(=O)c2cc3c(cc2)CNCC3)Cc4cccc(C#N)c4 -0N6 InChI InChI 1.03 InChI=1S/C23H26N4O3S/c24-15-18-5-3-4-17(12-18)13-22(23(28)27-10-1-2-11-27)26-31(29,30)21-7-6-20-16-25-9-8-19(20)14-21/h3-7,12,14,22,25-26H,1-2,8-11,13,16H2/t22-/m1/s1 -0N6 InChIKey InChI 1.03 WWKTZMSNGFQJAG-JOCHJYFZSA-N -0N6 SMILES_CANONICAL CACTVS 3.370 O=C([C@@H](Cc1cccc(c1)C#N)N[S](=O)(=O)c2ccc3CNCCc3c2)N4CCCC4 -0N6 SMILES CACTVS 3.370 O=C([CH](Cc1cccc(c1)C#N)N[S](=O)(=O)c2ccc3CNCCc3c2)N4CCCC4 -0N6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(cc(c1)C#N)C[C@H](C(=O)N2CCCC2)NS(=O)(=O)c3ccc4c(c3)CCNC4 -0N6 SMILES "OpenEye OEToolkits" 1.7.6 c1cc(cc(c1)C#N)CC(C(=O)N2CCCC2)NS(=O)(=O)c3ccc4c(c3)CCNC4 +0N6 SMILES ACDLabs 12.01 "O=C(N1CCCC1)C(NS(=O)(=O)c2cc3c(cc2)CNCC3)Cc4cccc(C#N)c4" +0N6 InChI InChI 1.03 "InChI=1S/C23H26N4O3S/c24-15-18-5-3-4-17(12-18)13-22(23(28)27-10-1-2-11-27)26-31(29,30)21-7-6-20-16-25-9-8-19(20)14-21/h3-7,12,14,22,25-26H,1-2,8-11,13,16H2/t22-/m1/s1" +0N6 InChIKey InChI 1.03 WWKTZMSNGFQJAG-JOCHJYFZSA-N +0N6 SMILES_CANONICAL CACTVS 3.370 "O=C([C@@H](Cc1cccc(c1)C#N)N[S](=O)(=O)c2ccc3CNCCc3c2)N4CCCC4" +0N6 SMILES CACTVS 3.370 "O=C([CH](Cc1cccc(c1)C#N)N[S](=O)(=O)c2ccc3CNCCc3c2)N4CCCC4" +0N6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)C#N)C[C@H](C(=O)N2CCCC2)NS(=O)(=O)c3ccc4c(c3)CCNC4" +0N6 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)C#N)CC(C(=O)N2CCCC2)NS(=O)(=O)c3ccc4c(c3)CCNC4" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0N6 acedrg 243 "dictionary generator" -0N6 acedrg_database 11 "data source" -0N6 rdkit 2017.03.2 "Chemoinformatics tool" -0N6 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0N6 acedrg 326 "dictionary generator" +0N6 acedrg_database 12 "data source" +0N6 rdkit 2023.03.3 "Chemoinformatics tool" +0N6 servalcat 0.4.120 'optimization tool' diff --git a/0/0R0.cif b/0/0R0.cif index 05001f073..5f0d8ca93 100644 --- a/0/0R0.cif +++ b/0/0R0.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,57 +7,78 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0R0 0R0 2-hydroxybenzonitrile NON-POLYMER 14 9 . -# +0R0 0R0 2-hydroxybenzonitrile NON-POLYMER 14 9 . + data_comp_0R0 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0R0 NAA N NSP 0 5.966 10.954 -0.574 -0R0 CAC C CSP 0 5.089 10.380 -0.098 -0R0 CAI C CR6 0 4.070 9.578 0.525 -0R0 CAG C CR16 0 3.438 8.559 -0.188 -0R0 CAE C CR16 0 2.458 7.785 0.407 -0R0 CAD C CR16 0 2.096 8.022 1.725 -0R0 CAF C CR16 0 2.711 9.030 2.452 -0R0 CAH C CR6 0 3.697 9.814 1.865 -0R0 OAB O OH1 0 4.292 10.807 2.608 -0R0 H1 H H 0 3.683 8.397 -1.083 -0R0 H2 H H 0 2.036 7.098 -0.084 -0R0 H3 H H 0 1.428 7.495 2.132 -0R0 H4 H H 0 2.462 9.187 3.347 -0R0 H5 H H 0 4.461 10.679 3.442 +0R0 NAA NAA N NSP 0 5.893 11.042 -0.559 +0R0 CAC CAC C CSP 0 5.082 10.396 -0.078 +0R0 CAI CAI C CR6 0 4.066 9.585 0.525 +0R0 CAG CAG C CR16 0 3.471 8.532 -0.177 +0R0 CAE CAE C CR16 0 2.496 7.765 0.417 +0R0 CAD CAD C CR16 0 2.101 8.033 1.714 +0R0 CAF CAF C CR16 0 2.675 9.069 2.425 +0R0 CAH CAH C CR6 0 3.665 9.859 1.840 +0R0 OAB OAB O OH1 0 4.271 10.892 2.482 +0R0 H1 H1 H H 0 3.741 8.350 -1.061 +0R0 H2 H2 H H 0 2.098 7.054 -0.062 +0R0 H3 H3 H H 0 1.432 7.505 2.121 +0R0 H4 H4 H H 0 2.399 9.245 3.309 +0R0 H5 H5 H H 0 3.973 10.997 3.282 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0R0 NAA N(CC[6a]) +0R0 CAC C(C[6a]C[6a]2)(N) +0R0 CAI C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN){1|C<3>,2|H<1>} +0R0 CAG C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +0R0 CAE C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +0R0 CAD C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +0R0 CAF C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +0R0 CAH C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OH){1|C<3>,2|H<1>} +0R0 OAB O(C[6a]C[6a]2)(H) +0R0 H1 H(C[6a]C[6a]2) +0R0 H2 H(C[6a]C[6a]2) +0R0 H3 H(C[6a]C[6a]2) +0R0 H4 H(C[6a]C[6a]2) +0R0 H5 H(OC[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0R0 NAA CAC TRIPLE n 1.149 0.0200 1.149 0.0200 -0R0 CAG CAE SINGLE y 1.380 0.0100 1.380 0.0100 -0R0 CAI CAG DOUBLE y 1.392 0.0100 1.392 0.0100 -0R0 CAC CAI SINGLE n 1.438 0.0100 1.438 0.0100 -0R0 CAE CAD DOUBLE y 1.384 0.0111 1.384 0.0111 -0R0 CAI CAH SINGLE y 1.406 0.0100 1.406 0.0100 -0R0 CAD CAF SINGLE y 1.384 0.0100 1.384 0.0100 -0R0 CAF CAH DOUBLE y 1.386 0.0100 1.386 0.0100 -0R0 CAH OAB SINGLE n 1.374 0.0155 1.374 0.0155 -0R0 CAG H1 SINGLE n 1.082 0.0130 0.942 0.0184 -0R0 CAE H2 SINGLE n 1.082 0.0130 0.944 0.0150 -0R0 CAD H3 SINGLE n 1.082 0.0130 0.943 0.0183 -0R0 CAF H4 SINGLE n 1.082 0.0130 0.942 0.0129 -0R0 OAB H5 SINGLE n 0.966 0.0059 0.861 0.0200 +0R0 NAA CAC TRIPLE n 1.143 0.0104 1.143 0.0104 +0R0 CAG CAE SINGLE y 1.376 0.0100 1.376 0.0100 +0R0 CAI CAG DOUBLE y 1.399 0.0100 1.399 0.0100 +0R0 CAC CAI SINGLE n 1.433 0.0100 1.433 0.0100 +0R0 CAE CAD DOUBLE y 1.383 0.0105 1.383 0.0105 +0R0 CAI CAH SINGLE y 1.401 0.0112 1.401 0.0112 +0R0 CAD CAF SINGLE y 1.381 0.0100 1.381 0.0100 +0R0 CAF CAH DOUBLE y 1.390 0.0141 1.390 0.0141 +0R0 CAH OAB SINGLE n 1.354 0.0131 1.354 0.0131 +0R0 CAG H1 SINGLE n 1.085 0.0150 0.942 0.0182 +0R0 CAE H2 SINGLE n 1.085 0.0150 0.945 0.0183 +0R0 CAD H3 SINGLE n 1.085 0.0150 0.944 0.0200 +0R0 CAF H4 SINGLE n 1.085 0.0150 0.943 0.0166 +0R0 OAB H5 SINGLE n 0.966 0.0059 0.858 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -66,26 +86,27 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0R0 NAA CAC CAI 177.968 1.50 -0R0 CAG CAI CAC 120.737 1.50 -0R0 CAG CAI CAH 119.174 1.50 -0R0 CAC CAI CAH 120.089 1.50 -0R0 CAE CAG CAI 120.678 1.50 -0R0 CAE CAG H1 119.803 1.50 -0R0 CAI CAG H1 119.519 1.50 -0R0 CAG CAE CAD 120.029 1.50 -0R0 CAG CAE H2 119.940 1.50 -0R0 CAD CAE H2 120.031 1.50 -0R0 CAE CAD CAF 120.529 1.50 -0R0 CAE CAD H3 119.920 1.50 -0R0 CAF CAD H3 119.551 1.50 -0R0 CAD CAF CAH 120.056 1.50 -0R0 CAD CAF H4 120.211 1.50 -0R0 CAH CAF H4 119.734 1.50 -0R0 CAI CAH CAF 119.535 1.50 -0R0 CAI CAH OAB 120.232 3.00 -0R0 CAF CAH OAB 120.232 3.00 -0R0 CAH OAB H5 120.000 3.00 +0R0 NAA CAC CAI 180.000 3.00 +0R0 CAG CAI CAC 121.181 1.50 +0R0 CAG CAI CAH 119.570 1.50 +0R0 CAC CAI CAH 119.250 1.50 +0R0 CAE CAG CAI 120.374 1.50 +0R0 CAE CAG H1 120.041 1.50 +0R0 CAI CAG H1 119.585 2.11 +0R0 CAG CAE CAD 120.169 1.50 +0R0 CAG CAE H2 119.860 1.50 +0R0 CAD CAE H2 119.971 1.50 +0R0 CAE CAD CAF 120.626 1.50 +0R0 CAE CAD H3 119.882 1.50 +0R0 CAF CAD H3 119.492 1.50 +0R0 CAD CAF CAH 120.091 1.50 +0R0 CAD CAF H4 120.208 1.50 +0R0 CAH CAF H4 119.711 1.50 +0R0 CAI CAH CAF 119.160 1.50 +0R0 CAI CAH OAB 120.124 3.00 +0R0 CAF CAH OAB 120.716 3.00 +0R0 CAH OAB H5 108.427 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -96,50 +117,64 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0R0 other_tor_1 NAA CAC CAI CAG 90.000 10.0 1 -0R0 const_sp2_sp2_2 CAE CAG CAI CAC 180.000 5.0 2 -0R0 const_24 OAB CAH CAI CAC 0.000 10.0 2 -0R0 const_sp2_sp2_5 CAD CAE CAG CAI 0.000 5.0 2 -0R0 const_sp2_sp2_9 CAF CAD CAE CAG 0.000 5.0 2 -0R0 const_13 CAE CAD CAF CAH 0.000 10.0 2 -0R0 const_18 CAD CAF CAH OAB 180.000 10.0 2 -0R0 sp2_sp2_1 CAI CAH OAB H5 180.000 5.0 2 +0R0 const_0 CAE CAG CAI CAC 180.000 0.0 1 +0R0 const_1 OAB CAH CAI CAC 0.000 0.0 1 +0R0 const_2 CAD CAE CAG CAI 0.000 0.0 1 +0R0 const_3 CAF CAD CAE CAG 0.000 0.0 1 +0R0 const_4 CAE CAD CAF CAH 0.000 0.0 1 +0R0 const_5 CAD CAF CAH OAB 180.000 0.0 1 +0R0 sp2_sp2_1 CAI CAH OAB H5 180.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0R0 plan-1 CAC 0.020 -0R0 plan-1 CAD 0.020 -0R0 plan-1 CAE 0.020 -0R0 plan-1 CAF 0.020 -0R0 plan-1 CAG 0.020 -0R0 plan-1 CAH 0.020 -0R0 plan-1 CAI 0.020 -0R0 plan-1 H1 0.020 -0R0 plan-1 H2 0.020 -0R0 plan-1 H3 0.020 -0R0 plan-1 H4 0.020 -0R0 plan-1 OAB 0.020 +0R0 plan-1 CAC 0.020 +0R0 plan-1 CAD 0.020 +0R0 plan-1 CAE 0.020 +0R0 plan-1 CAF 0.020 +0R0 plan-1 CAG 0.020 +0R0 plan-1 CAH 0.020 +0R0 plan-1 CAI 0.020 +0R0 plan-1 H1 0.020 +0R0 plan-1 H2 0.020 +0R0 plan-1 H3 0.020 +0R0 plan-1 H4 0.020 +0R0 plan-1 OAB 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0R0 ring-1 CAI YES +0R0 ring-1 CAG YES +0R0 ring-1 CAE YES +0R0 ring-1 CAD YES +0R0 ring-1 CAF YES +0R0 ring-1 CAH YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0R0 SMILES ACDLabs 12.01 N#Cc1ccccc1O -0R0 InChI InChI 1.03 InChI=1S/C7H5NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H -0R0 InChIKey InChI 1.03 CHZCERSEMVWNHL-UHFFFAOYSA-N -0R0 SMILES_CANONICAL CACTVS 3.370 Oc1ccccc1C#N -0R0 SMILES CACTVS 3.370 Oc1ccccc1C#N -0R0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1ccc(c(c1)C#N)O -0R0 SMILES "OpenEye OEToolkits" 1.7.6 c1ccc(c(c1)C#N)O +0R0 SMILES ACDLabs 12.01 "N#Cc1ccccc1O" +0R0 InChI InChI 1.03 "InChI=1S/C7H5NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H" +0R0 InChIKey InChI 1.03 CHZCERSEMVWNHL-UHFFFAOYSA-N +0R0 SMILES_CANONICAL CACTVS 3.370 "Oc1ccccc1C#N" +0R0 SMILES CACTVS 3.370 "Oc1ccccc1C#N" +0R0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C#N)O" +0R0 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C#N)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0R0 acedrg 243 "dictionary generator" -0R0 acedrg_database 11 "data source" -0R0 rdkit 2017.03.2 "Chemoinformatics tool" -0R0 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0R0 acedrg 326 "dictionary generator" +0R0 acedrg_database 12 "data source" +0R0 rdkit 2023.03.3 "Chemoinformatics tool" +0R0 servalcat 0.4.120 'optimization tool' diff --git a/0/0R5.cif b/0/0R5.cif index 9d03c626f..b6fb96fc8 100644 --- a/0/0R5.cif +++ b/0/0R5.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,137 +7,197 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0R5 0R5 "2'-deoxy-5-[(4-ethynylphenyl)ethynyl]uridine 5'-(tetrahydrogen triphosphate)" NON-POLYMER 53 38 . -# +0R5 0R5 "2'-deoxy-5-[(4-ethynylphenyl)ethynyl]uridine 5'-(tetrahydrogen triphosphate)" NON-POLYMER 53 38 . + data_comp_0R5 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0R5 O2G O OP -1 18.970 -13.358 -13.672 -0R5 PG P P 0 19.324 -12.829 -12.304 -0R5 O1G O OP -1 20.805 -12.892 -12.021 -0R5 O3G O O 0 18.738 -11.464 -12.038 -0R5 O3B O O2 0 18.626 -13.827 -11.246 -0R5 PB P P 0 18.504 -15.422 -11.176 -0R5 O1B O OP -1 17.906 -15.799 -9.861 -0R5 O2B O O 0 17.874 -15.909 -12.440 -0R5 O3A O O2 0 20.048 -15.845 -11.177 -0R5 PA P P 0 20.805 -17.179 -11.648 -0R5 O1A O O 0 20.419 -17.471 -13.061 -0R5 O2A O OP -1 22.256 -17.046 -11.326 -0R5 "O5'" O O2 0 20.140 -18.266 -10.673 -0R5 "C5'" C CH2 0 20.051 -19.648 -11.110 -0R5 "C4'" C CH1 0 19.495 -20.501 -9.994 -0R5 "C3'" C CH1 0 18.069 -20.174 -9.569 -0R5 "O3'" O OH1 0 17.133 -20.888 -10.370 -0R5 "C2'" C CH2 0 18.030 -20.666 -8.128 -0R5 "O4'" O O2 0 20.288 -20.334 -8.800 -0R5 "C1'" C CH1 0 19.476 -20.541 -7.650 -0R5 N1 N NR6 0 19.709 -19.399 -6.719 -0R5 C2 C CR6 0 20.106 -19.656 -5.408 -0R5 O2 O O 0 20.285 -20.784 -4.964 -0R5 N3 N NR6 0 20.294 -18.542 -4.619 -0R5 C4 C CR6 0 20.128 -17.227 -4.993 -0R5 O4 O O 0 20.337 -16.328 -4.165 -0R5 C6 C CR16 0 19.512 -18.107 -7.180 -0R5 C5 C CR6 0 19.713 -17.010 -6.353 -0R5 C5M C CSP 0 19.510 -15.679 -6.854 -0R5 C30 C CSP 0 19.378 -14.570 -7.281 -0R5 C31 C CR6 0 19.281 -13.245 -7.829 -0R5 C36 C CR16 0 20.407 -12.602 -8.347 -0R5 C35 C CR16 0 20.314 -11.326 -8.875 -0R5 C34 C CR6 0 19.092 -10.651 -8.901 -0R5 C37 C CSP 0 18.995 -9.323 -9.450 -0R5 C38 C CSP 0 18.916 -8.253 -9.935 -0R5 C33 C CR16 0 17.965 -11.294 -8.383 -0R5 C32 C CR16 0 18.058 -12.570 -7.855 -0R5 H5 H H 0 20.948 -19.978 -11.364 -0R5 H6 H H 0 19.459 -19.712 -11.900 -0R5 H7 H H 0 19.540 -21.446 -10.275 -0R5 H8 H H 0 17.899 -19.203 -9.614 -0R5 H9 H H 0 16.347 -20.701 -10.110 -0R5 H10 H H 0 17.725 -21.598 -8.082 -0R5 H11 H H 0 17.430 -20.112 -7.583 -0R5 H12 H H 0 19.748 -21.394 -7.218 -0R5 H13 H H 0 20.550 -18.702 -3.781 -0R5 H14 H H 0 19.244 -17.985 -8.067 -0R5 H15 H H 0 21.240 -13.042 -8.337 -0R5 H16 H H 0 21.085 -10.908 -9.220 -0R5 H17 H H 0 18.829 -7.408 -10.337 -0R5 H18 H H 0 17.132 -10.854 -8.392 -0R5 H19 H H 0 17.288 -12.988 -7.510 +0R5 O2G O2G O OP -1 18.321 -13.339 -13.629 +0R5 PG PG P P 0 18.799 -12.785 -12.301 +0R5 O1G O1G O OP -1 20.310 -12.690 -12.221 +0R5 O3G O3G O O 0 18.112 -11.485 -11.932 +0R5 O3B O3B O O2 0 18.360 -13.859 -11.169 +0R5 PB PB P P 0 18.312 -15.459 -11.128 +0R5 O1B O1B O OP -1 17.886 -15.878 -9.776 +0R5 O2B O2B O O 0 17.571 -15.945 -12.312 +0R5 O3A O3A O O2 0 19.860 -15.832 -11.307 +0R5 PA PA P P 0 20.603 -17.131 -11.873 +0R5 O1A O1A O O 0 20.065 -17.410 -13.229 +0R5 O2A O2A O OP -1 22.069 -16.958 -11.712 +0R5 "O5'" O5* O O2 0 20.080 -18.221 -10.827 +0R5 "C5'" C5* C CH2 0 20.364 -19.614 -11.131 +0R5 "C4'" C4* C CH1 0 19.931 -20.503 -9.988 +0R5 "C3'" C3* C CH1 0 18.434 -20.517 -9.659 +0R5 "O3'" O3* O OH1 0 17.766 -21.478 -10.475 +0R5 "C2'" C2* C CH2 0 18.419 -20.922 -8.188 +0R5 "O4'" O4* O O2 0 20.572 -20.085 -8.762 +0R5 "C1'" C1* C CH1 0 19.778 -20.463 -7.640 +0R5 N1 N1 N NH0 0 19.697 -19.310 -6.686 +0R5 C2 C2 C CR6 0 19.697 -19.589 -5.327 +0R5 O2 O2 O O 0 19.768 -20.720 -4.872 +0R5 N3 N3 N NH1 0 19.615 -18.491 -4.505 +0R5 C4 C4 C CR6 0 19.528 -17.169 -4.888 +0R5 O4 O4 O O 0 19.460 -16.289 -4.030 +0R5 C6 C6 C CR16 0 19.607 -18.025 -7.138 +0R5 C5 C5 C CR6 0 19.525 -16.946 -6.265 +0R5 C5M C5M C CSP 0 19.439 -15.596 -6.740 +0R5 C30 C30 C CSP 0 19.376 -14.492 -7.192 +0R5 C31 C31 C CR6 0 19.310 -13.188 -7.789 +0R5 C36 C36 C CR16 0 20.422 -12.646 -8.433 +0R5 C35 C35 C CR16 0 20.360 -11.397 -9.013 +0R5 C34 C34 C CR6 0 19.183 -10.650 -8.970 +0R5 C37 C37 C CSP 0 19.118 -9.343 -9.578 +0R5 C38 C38 C CSP 0 19.065 -8.280 -10.075 +0R5 C33 C33 C CR16 0 18.070 -11.194 -8.329 +0R5 C32 C32 C CR16 0 18.132 -12.443 -7.749 +0R5 H5 H5 H H 0 21.336 -19.730 -11.286 +0R5 H6 H6 H H 0 19.884 -19.880 -11.958 +0R5 H7 H7 H H 0 20.222 -21.429 -10.199 +0R5 H8 H8 H H 0 18.032 -19.618 -9.778 +0R5 H9 H9 H H 0 16.934 -21.402 -10.384 +0R5 H10 H10 H H 0 18.316 -21.882 -8.096 +0R5 H11 H11 H H 0 17.692 -20.484 -7.718 +0R5 H12 H12 H H 0 20.224 -21.232 -7.193 +0R5 H13 H13 H H 0 19.618 -18.661 -3.641 +0R5 H14 H14 H H 0 19.603 -17.867 -8.072 +0R5 H15 H15 H H 0 21.227 -13.139 -8.471 +0R5 H16 H16 H H 0 21.123 -11.044 -9.443 +0R5 H17 H17 H H 0 19.023 -7.427 -10.475 +0R5 H18 H18 H H 0 17.265 -10.701 -8.292 +0R5 H19 H19 H H 0 17.369 -12.797 -7.319 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0R5 O2G O(PO3) +0R5 PG P(OP)(O)3 +0R5 O1G O(PO3) +0R5 O3G O(PO3) +0R5 O3B O(PO3)2 +0R5 PB P(OP)2(O)2 +0R5 O1B O(PO3) +0R5 O2B O(PO3) +0R5 O3A O(PO3)2 +0R5 PA P(OC)(OP)(O)2 +0R5 O1A O(PO3) +0R5 O2A O(PO3) +0R5 "O5'" O(CC[5]HH)(PO3) +0R5 "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +0R5 "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>} +0R5 "C3'" C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +0R5 "O3'" O(C[5]C[5]2H)(H) +0R5 "C2'" C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(H)2{1|C<4>,1|H<1>,2|C<3>} +0R5 "O4'" O[5](C[5]N[6a]C[5]H)(C[5]C[5]CH){1|O<2>,2|C<3>,3|H<1>} +0R5 "C1'" C[5](N[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>} +0R5 N1 N[6a](C[5]C[5]O[5]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<2>,1|C<3>,2|C<4>,3|H<1>} +0R5 C2 C[6a](N[6a]C[6a]C[5])(N[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>} +0R5 O2 O(C[6a]N[6a]2) +0R5 N3 N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<2>,1|C<3>,1|C<4>} +0R5 C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +0R5 O4 O(C[6a]C[6a]N[6a]) +0R5 C6 C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|O<1>} +0R5 C5 C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CC){1|C<3>,1|C<4>,1|H<1>} +0R5 C5M C(C[6a]C[6a]2)(CC[6a]) +0R5 C30 C(C[6a]C[6a]2)(CC[6a]) +0R5 C31 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +0R5 C36 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +0R5 C35 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +0R5 C34 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +0R5 C37 C(C[6a]C[6a]2)(CH) +0R5 C38 C(CC[6a])(H) +0R5 C33 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +0R5 C32 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +0R5 H5 H(CC[5]HO) +0R5 H6 H(CC[5]HO) +0R5 H7 H(C[5]C[5]O[5]C) +0R5 H8 H(C[5]C[5]2O) +0R5 H9 H(OC[5]) +0R5 H10 H(C[5]C[5]2H) +0R5 H11 H(C[5]C[5]2H) +0R5 H12 H(C[5]N[6a]C[5]O[5]) +0R5 H13 H(N[6a]C[6a]2) +0R5 H14 H(C[6a]C[6a]N[6a]) +0R5 H15 H(C[6a]C[6a]2) +0R5 H16 H(C[6a]C[6a]2) +0R5 H17 H(CC) +0R5 H18 H(C[6a]C[6a]2) +0R5 H19 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0R5 PG O3G DOUBLE n 1.509 0.0200 1.509 0.0200 -0R5 O2G PG SINGLE n 1.509 0.0200 1.509 0.0200 -0R5 PG O1G SINGLE n 1.509 0.0200 1.509 0.0200 -0R5 PG O3B SINGLE n 1.614 0.0178 1.614 0.0178 -0R5 PB O2B DOUBLE n 1.493 0.0157 1.493 0.0157 -0R5 PA O1A DOUBLE n 1.493 0.0122 1.493 0.0122 -0R5 O3B PB SINGLE n 1.601 0.0114 1.601 0.0114 -0R5 PB O1B SINGLE n 1.493 0.0157 1.493 0.0157 -0R5 PB O3A SINGLE n 1.601 0.0114 1.601 0.0114 -0R5 "O5'" "C5'" SINGLE n 1.450 0.0166 1.450 0.0166 -0R5 "C5'" "C4'" SINGLE n 1.509 0.0100 1.509 0.0100 -0R5 O3A PA SINGLE n 1.604 0.0133 1.604 0.0133 -0R5 PA "O5'" SINGLE n 1.604 0.0133 1.604 0.0133 -0R5 PA O2A SINGLE n 1.493 0.0122 1.493 0.0122 -0R5 "C3'" "O3'" SINGLE n 1.424 0.0100 1.424 0.0100 -0R5 "C4'" "C3'" SINGLE n 1.526 0.0115 1.526 0.0115 -0R5 "C4'" "O4'" SINGLE n 1.445 0.0100 1.445 0.0100 -0R5 "C3'" "C2'" SINGLE n 1.522 0.0100 1.522 0.0100 -0R5 "O4'" "C1'" SINGLE n 1.422 0.0100 1.422 0.0100 -0R5 "C2'" "C1'" SINGLE n 1.523 0.0130 1.523 0.0130 -0R5 C36 C35 DOUBLE y 1.381 0.0100 1.381 0.0100 -0R5 C35 C34 SINGLE y 1.393 0.0100 1.393 0.0100 -0R5 "C1'" N1 SINGLE n 1.476 0.0163 1.476 0.0163 -0R5 C31 C36 SINGLE y 1.393 0.0100 1.393 0.0100 -0R5 C37 C38 TRIPLE n 1.177 0.0147 1.177 0.0147 -0R5 C34 C37 SINGLE n 1.441 0.0159 1.441 0.0159 -0R5 C34 C33 DOUBLE y 1.393 0.0100 1.393 0.0100 -0R5 N1 C6 SINGLE y 1.378 0.0100 1.378 0.0100 -0R5 C6 C5 DOUBLE y 1.385 0.0118 1.385 0.0118 -0R5 N1 C2 SINGLE y 1.381 0.0100 1.381 0.0100 -0R5 C30 C31 SINGLE n 1.437 0.0100 1.437 0.0100 -0R5 C31 C32 DOUBLE y 1.393 0.0100 1.393 0.0100 -0R5 C5M C30 TRIPLE n 1.196 0.0181 1.196 0.0181 -0R5 C5 C5M SINGLE n 1.436 0.0100 1.436 0.0100 -0R5 C4 C5 SINGLE y 1.439 0.0100 1.439 0.0100 -0R5 C33 C32 SINGLE y 1.381 0.0100 1.381 0.0100 -0R5 C2 O2 DOUBLE n 1.224 0.0111 1.224 0.0111 -0R5 C2 N3 SINGLE y 1.373 0.0100 1.373 0.0100 -0R5 N3 C4 SINGLE y 1.376 0.0151 1.376 0.0151 -0R5 C4 O4 DOUBLE n 1.239 0.0100 1.239 0.0100 -0R5 "C5'" H5 SINGLE n 1.089 0.0100 0.989 0.0200 -0R5 "C5'" H6 SINGLE n 1.089 0.0100 0.989 0.0200 -0R5 "C4'" H7 SINGLE n 1.089 0.0100 0.987 0.0170 -0R5 "C3'" H8 SINGLE n 1.089 0.0100 0.988 0.0189 -0R5 "O3'" H9 SINGLE n 0.970 0.0120 0.849 0.0200 -0R5 "C2'" H10 SINGLE n 1.089 0.0100 0.982 0.0200 -0R5 "C2'" H11 SINGLE n 1.089 0.0100 0.982 0.0200 -0R5 "C1'" H12 SINGLE n 1.089 0.0100 0.996 0.0200 -0R5 N3 H13 SINGLE n 1.016 0.0100 0.889 0.0200 -0R5 C6 H14 SINGLE n 1.082 0.0130 0.935 0.0116 -0R5 C36 H15 SINGLE n 1.082 0.0130 0.942 0.0123 -0R5 C35 H16 SINGLE n 1.082 0.0130 0.942 0.0123 -0R5 C38 H17 SINGLE n 1.048 0.0100 0.940 0.0200 -0R5 C33 H18 SINGLE n 1.082 0.0130 0.942 0.0123 -0R5 C32 H19 SINGLE n 1.082 0.0130 0.942 0.0123 +0R5 PG O3G DOUBLE n 1.516 0.0200 1.516 0.0200 +0R5 O2G PG SINGLE n 1.516 0.0200 1.516 0.0200 +0R5 PG O1G SINGLE n 1.516 0.0200 1.516 0.0200 +0R5 PG O3B SINGLE n 1.620 0.0143 1.620 0.0143 +0R5 PB O2B DOUBLE n 1.478 0.0100 1.478 0.0100 +0R5 PA O1A DOUBLE n 1.485 0.0100 1.485 0.0100 +0R5 O3B PB SINGLE n 1.601 0.0108 1.601 0.0108 +0R5 PB O1B SINGLE n 1.478 0.0100 1.478 0.0100 +0R5 PB O3A SINGLE n 1.602 0.0126 1.602 0.0126 +0R5 "O5'" "C5'" SINGLE n 1.445 0.0200 1.445 0.0200 +0R5 "C5'" "C4'" SINGLE n 1.507 0.0100 1.507 0.0100 +0R5 O3A PA SINGLE n 1.600 0.0185 1.600 0.0185 +0R5 PA "O5'" SINGLE n 1.598 0.0100 1.598 0.0100 +0R5 PA O2A SINGLE n 1.485 0.0100 1.485 0.0100 +0R5 "C3'" "O3'" SINGLE n 1.425 0.0128 1.425 0.0128 +0R5 "C4'" "C3'" SINGLE n 1.530 0.0119 1.530 0.0119 +0R5 "C4'" "O4'" SINGLE n 1.445 0.0100 1.445 0.0100 +0R5 "C3'" "C2'" SINGLE n 1.523 0.0101 1.523 0.0101 +0R5 "O4'" "C1'" SINGLE n 1.422 0.0100 1.422 0.0100 +0R5 "C2'" "C1'" SINGLE n 1.532 0.0100 1.532 0.0100 +0R5 C36 C35 DOUBLE y 1.379 0.0100 1.379 0.0100 +0R5 C35 C34 SINGLE y 1.395 0.0119 1.395 0.0119 +0R5 "C1'" N1 SINGLE n 1.478 0.0148 1.478 0.0148 +0R5 C31 C36 SINGLE y 1.395 0.0119 1.395 0.0119 +0R5 C37 C38 TRIPLE n 1.175 0.0200 1.175 0.0200 +0R5 C34 C37 SINGLE n 1.443 0.0177 1.443 0.0177 +0R5 C34 C33 DOUBLE y 1.395 0.0119 1.395 0.0119 +0R5 N1 C6 SINGLE y 1.360 0.0100 1.360 0.0100 +0R5 C6 C5 DOUBLE y 1.392 0.0151 1.392 0.0151 +0R5 N1 C2 SINGLE y 1.381 0.0100 1.381 0.0100 +0R5 C30 C31 SINGLE n 1.436 0.0111 1.436 0.0111 +0R5 C31 C32 DOUBLE y 1.395 0.0119 1.395 0.0119 +0R5 C5M C30 TRIPLE n 1.196 0.0158 1.196 0.0158 +0R5 C5 C5M SINGLE n 1.434 0.0124 1.434 0.0124 +0R5 C4 C5 SINGLE y 1.400 0.0148 1.400 0.0148 +0R5 C33 C32 SINGLE y 1.379 0.0100 1.379 0.0100 +0R5 C2 O2 DOUBLE n 1.221 0.0100 1.221 0.0100 +0R5 C2 N3 SINGLE y 1.374 0.0100 1.374 0.0100 +0R5 N3 C4 SINGLE y 1.381 0.0100 1.381 0.0100 +0R5 C4 O4 DOUBLE n 1.231 0.0101 1.231 0.0101 +0R5 "C5'" H5 SINGLE n 1.092 0.0100 0.991 0.0200 +0R5 "C5'" H6 SINGLE n 1.092 0.0100 0.991 0.0200 +0R5 "C4'" H7 SINGLE n 1.092 0.0100 0.990 0.0200 +0R5 "C3'" H8 SINGLE n 1.092 0.0100 0.991 0.0181 +0R5 "O3'" H9 SINGLE n 0.972 0.0180 0.839 0.0200 +0R5 "C2'" H10 SINGLE n 1.092 0.0100 0.970 0.0100 +0R5 "C2'" H11 SINGLE n 1.092 0.0100 0.970 0.0100 +0R5 "C1'" H12 SINGLE n 1.092 0.0100 0.996 0.0200 +0R5 N3 H13 SINGLE n 1.013 0.0120 0.881 0.0200 +0R5 C6 H14 SINGLE n 1.085 0.0150 0.949 0.0200 +0R5 C36 H15 SINGLE n 1.085 0.0150 0.944 0.0157 +0R5 C35 H16 SINGLE n 1.085 0.0150 0.944 0.0157 +0R5 C38 H17 SINGLE n 1.044 0.0220 0.943 0.0200 +0R5 C33 H18 SINGLE n 1.085 0.0150 0.944 0.0157 +0R5 C32 H19 SINGLE n 1.085 0.0150 0.944 0.0157 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -146,99 +205,100 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0R5 O3G PG O2G 112.716 1.50 -0R5 O3G PG O1G 112.716 1.50 -0R5 O3G PG O3B 105.965 2.38 -0R5 O2G PG O1G 112.716 1.50 -0R5 O2G PG O3B 105.965 2.38 -0R5 O1G PG O3B 105.965 2.38 -0R5 PG O3B PB 132.584 3.00 -0R5 O2B PB O3B 108.678 2.29 -0R5 O2B PB O1B 119.630 1.50 -0R5 O2B PB O3A 108.678 2.29 -0R5 O3B PB O1B 108.678 2.29 -0R5 O3B PB O3A 100.890 2.10 -0R5 O1B PB O3A 108.678 2.29 -0R5 PB O3A PA 132.542 3.00 -0R5 O1A PA O3A 108.816 2.14 -0R5 O1A PA "O5'" 109.410 1.50 -0R5 O1A PA O2A 118.411 2.35 -0R5 O3A PA "O5'" 101.065 1.97 -0R5 O3A PA O2A 108.816 2.14 -0R5 "O5'" PA O2A 109.410 1.50 -0R5 "C5'" "O5'" PA 118.553 2.41 -0R5 "O5'" "C5'" "C4'" 109.342 1.50 -0R5 "O5'" "C5'" H5 109.845 1.50 -0R5 "O5'" "C5'" H6 109.845 1.50 -0R5 "C4'" "C5'" H5 109.624 1.50 -0R5 "C4'" "C5'" H6 109.624 1.50 -0R5 H5 "C5'" H6 108.472 1.50 -0R5 "C5'" "C4'" "C3'" 114.866 1.63 -0R5 "C5'" "C4'" "O4'" 109.615 1.50 -0R5 "C5'" "C4'" H7 108.268 1.50 -0R5 "C3'" "C4'" "O4'" 105.770 1.50 -0R5 "C3'" "C4'" H7 109.069 1.50 -0R5 "O4'" "C4'" H7 108.698 1.50 -0R5 "O3'" "C3'" "C4'" 110.527 2.37 -0R5 "O3'" "C3'" "C2'" 110.636 2.59 -0R5 "O3'" "C3'" H8 110.713 1.50 -0R5 "C4'" "C3'" "C2'" 102.800 1.50 -0R5 "C4'" "C3'" H8 110.775 1.50 -0R5 "C2'" "C3'" H8 110.862 1.50 -0R5 "C3'" "O3'" H9 109.026 2.38 -0R5 "C3'" "C2'" "C1'" 102.834 1.50 -0R5 "C3'" "C2'" H10 111.310 1.50 -0R5 "C3'" "C2'" H11 111.310 1.50 -0R5 "C1'" "C2'" H10 111.187 1.50 -0R5 "C1'" "C2'" H11 111.187 1.50 -0R5 H10 "C2'" H11 108.952 1.50 -0R5 "C4'" "O4'" "C1'" 109.692 1.50 -0R5 "O4'" "C1'" "C2'" 106.308 1.50 -0R5 "O4'" "C1'" N1 107.584 1.50 -0R5 "O4'" "C1'" H12 109.550 1.50 -0R5 "C2'" "C1'" N1 114.268 1.50 -0R5 "C2'" "C1'" H12 109.741 1.50 -0R5 N1 "C1'" H12 109.342 1.50 -0R5 "C1'" N1 C6 120.542 1.50 -0R5 "C1'" N1 C2 118.315 1.50 -0R5 C6 N1 C2 121.143 1.50 -0R5 N1 C2 O2 122.923 1.50 -0R5 N1 C2 N3 114.685 1.50 -0R5 O2 C2 N3 122.392 1.50 -0R5 C2 N3 C4 127.005 1.50 -0R5 C2 N3 H13 115.634 1.79 -0R5 C4 N3 H13 117.361 1.81 -0R5 C5 C4 N3 117.790 2.25 -0R5 C5 C4 O4 123.755 1.50 -0R5 N3 C4 O4 118.455 1.50 -0R5 N1 C6 C5 119.516 3.00 -0R5 N1 C6 H14 119.319 1.56 -0R5 C5 C6 H14 121.165 1.50 -0R5 C6 C5 C5M 120.070 1.50 -0R5 C6 C5 C4 119.860 1.50 -0R5 C5M C5 C4 120.070 1.50 -0R5 C30 C5M C5 180.000 3.00 -0R5 C31 C30 C5M 177.489 1.61 -0R5 C36 C31 C30 120.740 1.50 -0R5 C36 C31 C32 118.519 1.50 -0R5 C30 C31 C32 120.740 1.50 -0R5 C35 C36 C31 120.743 1.50 -0R5 C35 C36 H15 119.576 1.50 -0R5 C31 C36 H15 119.678 1.50 -0R5 C36 C35 C34 120.743 1.50 -0R5 C36 C35 H16 119.576 1.50 -0R5 C34 C35 H16 119.678 1.50 -0R5 C35 C34 C37 120.740 1.50 -0R5 C35 C34 C33 118.519 1.50 -0R5 C37 C34 C33 120.740 1.50 -0R5 C38 C37 C34 178.059 1.50 -0R5 C37 C38 H17 178.126 3.00 -0R5 C34 C33 C32 120.743 1.50 -0R5 C34 C33 H18 119.678 1.50 -0R5 C32 C33 H18 119.576 1.50 -0R5 C31 C32 C33 120.743 1.50 -0R5 C31 C32 H19 119.678 1.50 -0R5 C33 C32 H19 119.576 1.50 +0R5 O3G PG O2G 112.609 3.00 +0R5 O3G PG O1G 112.609 3.00 +0R5 O3G PG O3B 106.004 3.00 +0R5 O2G PG O1G 112.609 3.00 +0R5 O2G PG O3B 106.004 3.00 +0R5 O1G PG O3B 106.004 3.00 +0R5 PG O3B PB 132.613 3.00 +0R5 O2B PB O3B 108.634 3.00 +0R5 O2B PB O1B 119.776 1.50 +0R5 O2B PB O3A 108.634 3.00 +0R5 O3B PB O1B 108.634 3.00 +0R5 O3B PB O3A 100.990 3.00 +0R5 O1B PB O3A 108.634 3.00 +0R5 PB O3A PA 133.108 3.00 +0R5 O1A PA O3A 109.053 3.00 +0R5 O1A PA "O5'" 109.340 2.31 +0R5 O1A PA O2A 118.805 3.00 +0R5 O3A PA "O5'" 100.137 3.00 +0R5 O3A PA O2A 109.053 3.00 +0R5 "O5'" PA O2A 109.340 2.31 +0R5 "C5'" "O5'" PA 116.362 1.50 +0R5 "O5'" "C5'" "C4'" 109.454 1.61 +0R5 "O5'" "C5'" H5 109.882 1.50 +0R5 "O5'" "C5'" H6 109.882 1.50 +0R5 "C4'" "C5'" H5 109.589 1.50 +0R5 "C4'" "C5'" H6 109.589 1.50 +0R5 H5 "C5'" H6 108.471 1.50 +0R5 "C5'" "C4'" "C3'" 113.954 2.40 +0R5 "C5'" "C4'" "O4'" 110.351 1.93 +0R5 "C5'" "C4'" H7 108.351 1.59 +0R5 "C3'" "C4'" "O4'" 105.546 1.50 +0R5 "C3'" "C4'" H7 109.033 1.50 +0R5 "O4'" "C4'" H7 108.778 1.50 +0R5 "O3'" "C3'" "C4'" 110.611 3.00 +0R5 "O3'" "C3'" "C2'" 110.452 3.00 +0R5 "O3'" "C3'" H8 110.786 1.88 +0R5 "C4'" "C3'" "C2'" 102.581 1.50 +0R5 "C4'" "C3'" H8 110.734 1.65 +0R5 "C2'" "C3'" H8 110.938 1.50 +0R5 "C3'" "O3'" H9 108.690 3.00 +0R5 "C3'" "C2'" "C1'" 102.658 2.13 +0R5 "C3'" "C2'" H10 111.287 1.86 +0R5 "C3'" "C2'" H11 111.287 1.86 +0R5 "C1'" "C2'" H10 111.181 1.50 +0R5 "C1'" "C2'" H11 111.181 1.50 +0R5 H10 "C2'" H11 109.095 1.50 +0R5 "C4'" "O4'" "C1'" 109.881 1.50 +0R5 "O4'" "C1'" "C2'" 106.263 1.50 +0R5 "O4'" "C1'" N1 107.769 1.50 +0R5 "O4'" "C1'" H12 109.467 1.50 +0R5 "C2'" "C1'" N1 114.169 1.50 +0R5 "C2'" "C1'" H12 109.883 1.50 +0R5 N1 "C1'" H12 109.124 1.71 +0R5 "C1'" N1 C6 120.787 1.69 +0R5 "C1'" N1 C2 117.925 1.50 +0R5 C6 N1 C2 121.289 1.50 +0R5 N1 C2 O2 123.015 1.50 +0R5 N1 C2 N3 114.617 1.50 +0R5 O2 C2 N3 122.367 1.50 +0R5 C2 N3 C4 127.135 1.50 +0R5 C2 N3 H13 115.603 3.00 +0R5 C4 N3 H13 117.262 3.00 +0R5 C5 C4 N3 116.040 1.50 +0R5 C5 C4 O4 124.666 1.50 +0R5 N3 C4 O4 119.294 1.50 +0R5 N1 C6 C5 121.039 1.50 +0R5 N1 C6 H14 118.907 1.83 +0R5 C5 C6 H14 120.054 1.50 +0R5 C6 C5 C5M 122.105 1.50 +0R5 C6 C5 C4 119.880 1.78 +0R5 C5M C5 C4 118.015 1.50 +0R5 C30 C5M C5 180.000 3.00 +0R5 C31 C30 C5M 180.000 3.00 +0R5 C36 C31 C30 120.696 1.50 +0R5 C36 C31 C32 118.609 1.50 +0R5 C30 C31 C32 120.701 1.50 +0R5 C35 C36 C31 120.695 1.50 +0R5 C35 C36 H15 119.608 1.50 +0R5 C31 C36 H15 119.697 1.50 +0R5 C36 C35 C34 120.695 1.50 +0R5 C36 C35 H16 119.608 1.50 +0R5 C34 C35 H16 119.697 1.50 +0R5 C35 C34 C37 120.696 1.50 +0R5 C35 C34 C33 118.609 1.50 +0R5 C37 C34 C33 120.696 1.50 +0R5 C38 C37 C34 180.000 3.00 +0R5 C37 C38 H17 180.000 3.00 +0R5 C34 C33 C32 120.695 1.50 +0R5 C34 C33 H18 119.697 1.50 +0R5 C32 C33 H18 119.608 1.50 +0R5 C31 C32 C33 120.695 1.50 +0R5 C31 C32 H19 119.697 1.50 +0R5 C33 C32 H19 119.608 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -249,37 +309,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0R5 sp3_sp3_40 "C4'" "C5'" "O5'" PA 180.000 10.0 3 -0R5 sp3_sp3_43 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 -0R5 sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 -0R5 sp3_sp3_62 "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 -0R5 sp3_sp3_58 "C4'" "C3'" "O3'" H9 180.000 10.0 3 -0R5 sp3_sp3_11 "C1'" "C2'" "C3'" "O3'" 60.000 10.0 3 -0R5 sp3_sp3_19 "O4'" "C1'" "C2'" "C3'" 60.000 10.0 3 -0R5 sp3_sp3_28 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 -0R5 sp2_sp3_1 C6 N1 "C1'" "O4'" 150.000 10.0 6 -0R5 sp3_sp3_33 PB O3B PG O3G 60.000 10.0 3 -0R5 const_44 O2 C2 N1 "C1'" 0.000 10.0 2 -0R5 const_sp2_sp2_2 C5 C6 N1 "C1'" 180.000 5.0 2 -0R5 const_19 O2 C2 N3 C4 180.000 10.0 2 -0R5 const_15 O4 C4 N3 C2 180.000 10.0 2 -0R5 const_12 O4 C4 C5 C5M 0.000 10.0 2 -0R5 const_sp2_sp2_7 C5M C5 C6 N1 180.000 5.0 2 -0R5 other_tor_7 C30 C5M C5 C6 90.000 10.0 1 -0R5 other_tor_6 C31 C30 C5M C5 180.000 10.0 1 -0R5 other_tor_4 C5M C30 C31 C36 90.000 10.0 1 -0R5 const_23 C30 C31 C36 C35 180.000 10.0 2 -0R5 const_47 C30 C31 C32 C33 180.000 10.0 2 -0R5 const_25 C34 C35 C36 C31 0.000 10.0 2 -0R5 const_31 C37 C34 C35 C36 180.000 10.0 2 -0R5 other_tor_2 C38 C37 C34 C35 90.000 10.0 1 -0R5 const_34 C32 C33 C34 C37 180.000 10.0 2 -0R5 other_tor_1 C34 C37 C38 H17 180.000 10.0 1 -0R5 const_37 C31 C32 C33 C34 0.000 10.0 2 -0R5 sp3_sp3_36 PG O3B PB O2B 60.000 10.0 3 -0R5 sp3_sp3_39 PA O3A PB O2B 60.000 10.0 3 -0R5 sp3_sp3_54 PB O3A PA O1A 60.000 10.0 3 -0R5 sp3_sp3_57 "C5'" "O5'" PA O1A 60.000 10.0 3 +0R5 sp3_sp3_1 "C4'" "C5'" "O5'" PA 180.000 10.0 3 +0R5 sp3_sp3_2 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +0R5 sp3_sp3_3 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +0R5 sp3_sp3_4 "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 +0R5 sp3_sp3_5 "C4'" "C3'" "O3'" H9 180.000 10.0 3 +0R5 sp3_sp3_6 "C1'" "C2'" "C3'" "O3'" 60.000 10.0 3 +0R5 sp3_sp3_7 "O4'" "C1'" "C2'" "C3'" 60.000 10.0 3 +0R5 sp3_sp3_8 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +0R5 sp2_sp3_1 C6 N1 "C1'" "O4'" 150.000 20.0 6 +0R5 sp3_sp3_9 PB O3B PG O3G 60.000 10.0 3 +0R5 const_0 O2 C2 N1 "C1'" 0.000 0.0 1 +0R5 const_1 C5 C6 N1 "C1'" 180.000 0.0 1 +0R5 const_2 O2 C2 N3 C4 180.000 0.0 1 +0R5 const_3 O4 C4 N3 C2 180.000 0.0 1 +0R5 const_4 O4 C4 C5 C5M 0.000 0.0 1 +0R5 const_5 C5M C5 C6 N1 180.000 0.0 1 +0R5 const_6 C30 C31 C36 C35 180.000 0.0 1 +0R5 const_7 C30 C31 C32 C33 180.000 0.0 1 +0R5 const_8 C34 C35 C36 C31 0.000 0.0 1 +0R5 const_9 C37 C34 C35 C36 180.000 0.0 1 +0R5 const_10 C32 C33 C34 C37 180.000 0.0 1 +0R5 const_11 C31 C32 C33 C34 0.000 0.0 1 +0R5 sp3_sp3_10 PG O3B PB O2B 60.000 10.0 3 +0R5 sp3_sp3_11 PA O3A PB O2B 60.000 10.0 3 +0R5 sp3_sp3_12 PB O3A PA O1A 60.000 10.0 3 +0R5 sp3_sp3_13 "C5'" "O5'" PA O1A 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -288,60 +344,86 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -0R5 chir_1 PG O3B O2G O1G both -0R5 chir_2 PB O3A O3B O1B both -0R5 chir_3 PA O3A "O5'" O2A both -0R5 chir_4 "C4'" "O4'" "C3'" "C5'" negative -0R5 chir_5 "C3'" "O3'" "C4'" "C2'" positive -0R5 chir_6 "C1'" "O4'" N1 "C2'" negative +0R5 chir_1 PB O3A O3B O1B both +0R5 chir_2 PA O3A "O5'" O2A both +0R5 chir_3 "C4'" "O4'" "C3'" "C5'" negative +0R5 chir_4 "C3'" "O3'" "C4'" "C2'" positive +0R5 chir_5 "C1'" "O4'" N1 "C2'" negative +0R5 chir_6 PG O3B O2G O1G both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0R5 plan-1 "C1'" 0.020 -0R5 plan-1 C2 0.020 -0R5 plan-1 C4 0.020 -0R5 plan-1 C5 0.020 -0R5 plan-1 C5M 0.020 -0R5 plan-1 C6 0.020 -0R5 plan-1 H13 0.020 -0R5 plan-1 H14 0.020 -0R5 plan-1 N1 0.020 -0R5 plan-1 N3 0.020 -0R5 plan-1 O2 0.020 -0R5 plan-1 O4 0.020 -0R5 plan-2 C30 0.020 -0R5 plan-2 C31 0.020 -0R5 plan-2 C32 0.020 -0R5 plan-2 C33 0.020 -0R5 plan-2 C34 0.020 -0R5 plan-2 C35 0.020 -0R5 plan-2 C36 0.020 -0R5 plan-2 C37 0.020 -0R5 plan-2 H15 0.020 -0R5 plan-2 H16 0.020 -0R5 plan-2 H18 0.020 -0R5 plan-2 H19 0.020 +0R5 plan-1 "C1'" 0.020 +0R5 plan-1 C2 0.020 +0R5 plan-1 C4 0.020 +0R5 plan-1 C5 0.020 +0R5 plan-1 C5M 0.020 +0R5 plan-1 C6 0.020 +0R5 plan-1 H13 0.020 +0R5 plan-1 H14 0.020 +0R5 plan-1 N1 0.020 +0R5 plan-1 N3 0.020 +0R5 plan-1 O2 0.020 +0R5 plan-1 O4 0.020 +0R5 plan-2 C30 0.020 +0R5 plan-2 C31 0.020 +0R5 plan-2 C32 0.020 +0R5 plan-2 C33 0.020 +0R5 plan-2 C34 0.020 +0R5 plan-2 C35 0.020 +0R5 plan-2 C36 0.020 +0R5 plan-2 C37 0.020 +0R5 plan-2 H15 0.020 +0R5 plan-2 H16 0.020 +0R5 plan-2 H18 0.020 +0R5 plan-2 H19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0R5 ring-1 C4' NO +0R5 ring-1 C3' NO +0R5 ring-1 C2' NO +0R5 ring-1 O4' NO +0R5 ring-1 C1' NO +0R5 ring-2 N1 YES +0R5 ring-2 C2 YES +0R5 ring-2 N3 YES +0R5 ring-2 C4 YES +0R5 ring-2 C6 YES +0R5 ring-2 C5 YES +0R5 ring-3 C31 YES +0R5 ring-3 C36 YES +0R5 ring-3 C35 YES +0R5 ring-3 C34 YES +0R5 ring-3 C33 YES +0R5 ring-3 C32 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0R5 SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(N2C(=O)NC(=O)C(C#Cc1ccc(C#C)cc1)=C2)CC3O -0R5 InChI InChI 1.03 InChI=1S/C19H19N2O14P3/c1-2-12-3-5-13(6-4-12)7-8-14-10-21(19(24)20-18(14)23)17-9-15(22)16(33-17)11-32-37(28,29)35-38(30,31)34-36(25,26)27/h1,3-6,10,15-17,22H,9,11H2,(H,28,29)(H,30,31)(H,20,23,24)(H2,25,26,27)/t15-,16+,17+/m0/s1 -0R5 InChIKey InChI 1.03 NDHYKBWELLKQHS-GVDBMIGSSA-N -0R5 SMILES_CANONICAL CACTVS 3.370 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(C#Cc3ccc(cc3)C#C)C(=O)NC2=O -0R5 SMILES CACTVS 3.370 O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(C#Cc3ccc(cc3)C#C)C(=O)NC2=O -0R5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C#Cc1ccc(cc1)C#CC2=CN(C(=O)NC2=O)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O -0R5 SMILES "OpenEye OEToolkits" 1.7.6 C#Cc1ccc(cc1)C#CC2=CN(C(=O)NC2=O)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O +0R5 SMILES ACDLabs 12.01 "O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(N2C(=O)NC(=O)C(C#Cc1ccc(C#C)cc1)=C2)CC3O" +0R5 InChI InChI 1.03 "InChI=1S/C19H19N2O14P3/c1-2-12-3-5-13(6-4-12)7-8-14-10-21(19(24)20-18(14)23)17-9-15(22)16(33-17)11-32-37(28,29)35-38(30,31)34-36(25,26)27/h1,3-6,10,15-17,22H,9,11H2,(H,28,29)(H,30,31)(H,20,23,24)(H2,25,26,27)/t15-,16+,17+/m0/s1" +0R5 InChIKey InChI 1.03 NDHYKBWELLKQHS-GVDBMIGSSA-N +0R5 SMILES_CANONICAL CACTVS 3.370 "O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(C#Cc3ccc(cc3)C#C)C(=O)NC2=O" +0R5 SMILES CACTVS 3.370 "O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(C#Cc3ccc(cc3)C#C)C(=O)NC2=O" +0R5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C#Cc1ccc(cc1)C#CC2=CN(C(=O)NC2=O)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O" +0R5 SMILES "OpenEye OEToolkits" 1.7.6 "C#Cc1ccc(cc1)C#CC2=CN(C(=O)NC2=O)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0R5 acedrg 243 "dictionary generator" -0R5 acedrg_database 11 "data source" -0R5 rdkit 2017.03.2 "Chemoinformatics tool" -0R5 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0R5 acedrg 326 "dictionary generator" +0R5 acedrg_database 12 "data source" +0R5 rdkit 2023.03.3 "Chemoinformatics tool" +0R5 servalcat 0.4.120 'optimization tool' diff --git a/0/0R6.cif b/0/0R6.cif index f62e5c184..3c6af13ce 100644 --- a/0/0R6.cif +++ b/0/0R6.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,139 +7,200 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0R6 0R6 "2'-deoxy-5-[(4-ethynylphenyl)ethynyl]cytidine 5'-(tetrahydrogen triphosphate)" NON-POLYMER 54 38 . -# +0R6 0R6 "2'-deoxy-5-[(4-ethynylphenyl)ethynyl]cytidine 5'-(tetrahydrogen triphosphate)" NON-POLYMER 54 38 . + data_comp_0R6 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0R6 O2 O O 0 20.574 -20.697 -5.309 -0R6 C2 C CR6 0 20.368 -19.517 -5.639 -0R6 N3 N NRD6 0 20.499 -18.508 -4.736 -0R6 C4 C CR6 0 20.278 -17.230 -5.080 -0R6 N4 N NH2 0 20.430 -16.298 -4.124 -0R6 C5 C CR6 0 19.895 -16.894 -6.414 -0R6 C29 C CSP 0 19.661 -15.529 -6.794 -0R6 C30 C CSP 0 19.522 -14.391 -7.139 -0R6 C31 C CR6 0 19.437 -13.026 -7.580 -0R6 C36 C CR16 0 18.297 -12.261 -7.323 -0R6 C35 C CR16 0 18.216 -10.946 -7.749 -0R6 C34 C CR6 0 19.273 -10.354 -8.444 -0R6 C37 C CSP 0 19.190 -8.985 -8.886 -0R6 C38 C CSP 0 19.123 -7.883 -9.293 -0R6 C33 C CR16 0 20.413 -11.119 -8.700 -0R6 C32 C CR16 0 20.493 -12.434 -8.275 -0R6 C6 C CR16 0 19.761 -17.920 -7.338 -0R6 N1 N NR6 0 20.000 -19.217 -6.963 -0R6 "C1'" C CH1 0 19.846 -20.308 -7.966 -0R6 "C2'" C CH2 0 18.402 -20.567 -8.378 -0R6 "C3'" C CH1 0 18.305 -19.994 -9.785 -0R6 "O3'" O OH1 0 17.413 -20.766 -10.584 -0R6 "O4'" O O2 0 20.562 -19.939 -9.129 -0R6 "C4'" C CH1 0 19.734 -20.130 -10.295 -0R6 "C5'" C CH2 0 20.131 -19.159 -11.382 -0R6 "O5'" O O2 0 20.064 -17.800 -10.874 -0R6 PA P P 0 20.429 -16.579 -11.848 -0R6 O1A O O 0 19.817 -16.810 -13.191 -0R6 O2A O OP -1 21.895 -16.309 -11.777 -0R6 O3A O O2 0 19.648 -15.374 -11.132 -0R6 PB P P 0 18.095 -15.111 -10.844 -0R6 O1B O O 0 17.307 -15.547 -12.034 -0R6 O2B O OP -1 17.759 -15.658 -9.496 -0R6 O3B O O2 0 18.068 -13.512 -10.768 -0R6 PG P P 0 18.474 -12.360 -11.824 -0R6 O3G O OP -1 17.881 -12.780 -13.146 -0R6 O1G O O 0 17.872 -11.081 -11.295 -0R6 O2G O OP -1 19.982 -12.328 -11.845 -0R6 H1 H H 0 19.946 -16.339 -3.394 -0R6 H2 H H 0 21.012 -15.652 -4.233 -0R6 H3 H H 0 17.574 -12.643 -6.856 -0R6 H4 H H 0 17.440 -10.445 -7.567 -0R6 H5 H H 0 19.066 -7.018 -9.660 -0R6 H6 H H 0 21.136 -10.737 -9.167 -0R6 H7 H H 0 21.270 -12.935 -8.457 -0R6 H8 H H 0 19.513 -17.737 -8.221 -0R6 H9 H H 0 20.234 -21.148 -7.613 -0R6 H10 H H 0 18.204 -21.529 -8.375 -0R6 H11 H H 0 17.776 -20.116 -7.770 -0R6 H12 H H 0 18.024 -19.048 -9.761 -0R6 H13 H H 0 16.627 -20.688 -10.273 -0R6 H14 H H 0 19.870 -21.047 -10.634 -0R6 H15 H H 0 19.520 -19.260 -12.153 -0R6 H16 H H 0 21.051 -19.358 -11.684 +0R6 O2 O2 O O 0 20.193 -20.706 -5.261 +0R6 C2 C2 C CR6 0 20.086 -19.514 -5.579 +0R6 N3 N3 N N20 0 20.104 -18.538 -4.642 +0R6 C4 C4 C CR6 0 19.986 -17.249 -4.983 +0R6 N4 N4 N NH2 0 20.015 -16.355 -3.995 +0R6 C5 C5 C CR6 0 19.835 -16.855 -6.361 +0R6 C29 C29 C CSP 0 19.709 -15.477 -6.740 +0R6 C30 C30 C CSP 0 19.609 -14.342 -7.100 +0R6 C31 C31 C CR6 0 19.495 -12.991 -7.574 +0R6 C36 C36 C CR16 0 18.340 -12.246 -7.337 +0R6 C35 C35 C CR16 0 18.231 -10.951 -7.797 +0R6 C34 C34 C CR6 0 19.273 -10.359 -8.511 +0R6 C37 C37 C CSP 0 19.160 -9.004 -8.993 +0R6 C38 C38 C CSP 0 19.067 -7.901 -9.387 +0R6 C33 C33 C CR16 0 20.427 -11.105 -8.750 +0R6 C32 C32 C CR16 0 20.536 -12.401 -8.290 +0R6 C6 C6 C CR16 0 19.820 -17.856 -7.284 +0R6 N1 N1 N NH0 0 19.948 -19.164 -6.928 +0R6 "C1'" C1' C CH1 0 19.922 -20.254 -7.954 +0R6 "C2'" C2' C CH2 0 18.509 -20.688 -8.369 +0R6 "C3'" C3' C CH1 0 18.360 -20.209 -9.810 +0R6 "O3'" O3' O OH1 0 17.614 -21.136 -10.597 +0R6 "O4'" O4' O O2 0 20.578 -19.803 -9.125 +0R6 "C4'" C4' C CH1 0 19.813 -20.162 -10.297 +0R6 "C5'" C5' C CH2 0 20.115 -19.209 -11.429 +0R6 "O5'" O5' O O2 0 19.866 -17.838 -11.018 +0R6 PA PA P P 0 20.258 -16.688 -12.058 +0R6 O1A O1A O O 0 19.532 -16.881 -13.340 +0R6 O2A O2A O OP -1 21.735 -16.538 -12.092 +0R6 O3A O3A O O2 0 19.621 -15.422 -11.317 +0R6 PB PB P P 0 18.118 -15.051 -10.904 +0R6 O1B O1B O O 0 17.219 -15.426 -12.015 +0R6 O2B O2B O OP -1 17.864 -15.578 -9.547 +0R6 O3B O3B O O2 0 18.195 -13.454 -10.819 +0R6 PG PG P P 0 18.530 -12.296 -11.903 +0R6 O3G O3G O OP -1 17.935 -12.754 -13.219 +0R6 O1G O1G O O 0 17.878 -11.032 -11.378 +0R6 O2G O2G O OP -1 20.042 -12.196 -11.952 +0R6 H1 H1 H H 0 20.108 -16.628 -3.167 +0R6 H2 H2 H H 0 19.943 -15.497 -4.141 +0R6 H3 H3 H H 0 17.625 -12.632 -6.855 +0R6 H4 H4 H H 0 17.443 -10.460 -7.626 +0R6 H5 H5 H H 0 18.993 -7.016 -9.704 +0R6 H6 H6 H H 0 21.142 -10.720 -9.232 +0R6 H7 H7 H H 0 21.324 -12.892 -8.461 +0R6 H8 H8 H H 0 19.722 -17.643 -8.192 +0R6 H9 H9 H H 0 20.416 -21.043 -7.610 +0R6 H10 H10 H H 0 18.414 -21.652 -8.315 +0R6 H11 H11 H H 0 17.839 -20.277 -7.800 +0R6 H12 H12 H H 0 17.942 -19.310 -9.839 +0R6 H13 H13 H H 0 16.795 -21.075 -10.413 +0R6 H14 H14 H H 0 20.084 -21.073 -10.588 +0R6 H15 H15 H H 0 21.065 -19.309 -11.696 +0R6 H16 H16 H H 0 19.548 -19.432 -12.211 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0R6 O2 O(C[6a]N[6a]2) +0R6 C2 C[6a](N[6a]C[6a]C[5])(N[6a]C[6a])(O){1|C<3>,1|C<4>,1|N<3>,1|O<2>,2|H<1>} +0R6 N3 N[6a](C[6a]C[6a]N)(C[6a]N[6a]O){1|C<2>,1|C<3>,1|C<4>} +0R6 C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|H<1>,1|N<3>,1|O<1>} +0R6 N4 N(C[6a]C[6a]N[6a])(H)2 +0R6 C5 C[6a](C[6a]N[6a]H)(C[6a]N[6a]N)(CC){1|C<3>,1|C<4>} +0R6 C29 C(C[6a]C[6a]2)(CC[6a]) +0R6 C30 C(C[6a]C[6a]2)(CC[6a]) +0R6 C31 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +0R6 C36 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +0R6 C35 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +0R6 C34 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +0R6 C37 C(C[6a]C[6a]2)(CH) +0R6 C38 C(CC[6a])(H) +0R6 C33 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +0R6 C32 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +0R6 C6 C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,1|O<2>} +0R6 N1 N[6a](C[5]C[5]O[5]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<2>,1|C<3>,2|C<4>,2|H<1>} +0R6 "C1'" C[5](N[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(H){1|C<3>,1|C<4>,1|N<2>,1|O<1>,1|O<2>,3|H<1>} +0R6 "C2'" C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(H)2{1|C<4>,1|H<1>,2|C<3>} +0R6 "C3'" C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +0R6 "O3'" O(C[5]C[5]2H)(H) +0R6 "O4'" O[5](C[5]N[6a]C[5]H)(C[5]C[5]CH){1|O<2>,2|C<3>,3|H<1>} +0R6 "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>} +0R6 "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +0R6 "O5'" O(CC[5]HH)(PO3) +0R6 PA P(OC)(OP)(O)2 +0R6 O1A O(PO3) +0R6 O2A O(PO3) +0R6 O3A O(PO3)2 +0R6 PB P(OP)2(O)2 +0R6 O1B O(PO3) +0R6 O2B O(PO3) +0R6 O3B O(PO3)2 +0R6 PG P(OP)(O)3 +0R6 O3G O(PO3) +0R6 O1G O(PO3) +0R6 O2G O(PO3) +0R6 H1 H(NC[6a]H) +0R6 H2 H(NC[6a]H) +0R6 H3 H(C[6a]C[6a]2) +0R6 H4 H(C[6a]C[6a]2) +0R6 H5 H(CC) +0R6 H6 H(C[6a]C[6a]2) +0R6 H7 H(C[6a]C[6a]2) +0R6 H8 H(C[6a]C[6a]N[6a]) +0R6 H9 H(C[5]N[6a]C[5]O[5]) +0R6 H10 H(C[5]C[5]2H) +0R6 H11 H(C[5]C[5]2H) +0R6 H12 H(C[5]C[5]2O) +0R6 H13 H(OC[5]) +0R6 H14 H(C[5]C[5]O[5]C) +0R6 H15 H(CC[5]HO) +0R6 H16 H(CC[5]HO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0R6 PG O1G DOUBLE n 1.509 0.0200 1.509 0.0200 -0R6 PG O3G SINGLE n 1.509 0.0200 1.509 0.0200 -0R6 PG O2G SINGLE n 1.509 0.0200 1.509 0.0200 -0R6 O3B PG SINGLE n 1.614 0.0178 1.614 0.0178 -0R6 PB O1B DOUBLE n 1.493 0.0157 1.493 0.0157 -0R6 PA O1A DOUBLE n 1.493 0.0122 1.493 0.0122 -0R6 PB O3B SINGLE n 1.601 0.0114 1.601 0.0114 -0R6 PB O2B SINGLE n 1.493 0.0157 1.493 0.0157 -0R6 O3A PB SINGLE n 1.601 0.0114 1.601 0.0114 -0R6 "C5'" "O5'" SINGLE n 1.450 0.0166 1.450 0.0166 -0R6 "C4'" "C5'" SINGLE n 1.509 0.0100 1.509 0.0100 -0R6 PA O3A SINGLE n 1.604 0.0133 1.604 0.0133 -0R6 "O5'" PA SINGLE n 1.604 0.0133 1.604 0.0133 -0R6 PA O2A SINGLE n 1.493 0.0122 1.493 0.0122 -0R6 "C3'" "O3'" SINGLE n 1.424 0.0100 1.424 0.0100 -0R6 "C3'" "C4'" SINGLE n 1.526 0.0115 1.526 0.0115 -0R6 "O4'" "C4'" SINGLE n 1.445 0.0100 1.445 0.0100 -0R6 "C2'" "C3'" SINGLE n 1.522 0.0100 1.522 0.0100 -0R6 "C1'" "O4'" SINGLE n 1.413 0.0100 1.413 0.0100 -0R6 "C1'" "C2'" SINGLE n 1.520 0.0100 1.520 0.0100 -0R6 C33 C32 DOUBLE y 1.381 0.0100 1.381 0.0100 -0R6 C34 C33 SINGLE y 1.393 0.0100 1.393 0.0100 -0R6 N1 "C1'" SINGLE n 1.480 0.0115 1.480 0.0115 -0R6 C31 C32 SINGLE y 1.393 0.0100 1.393 0.0100 -0R6 C37 C38 TRIPLE n 1.177 0.0147 1.177 0.0147 -0R6 C34 C37 SINGLE n 1.441 0.0159 1.441 0.0159 -0R6 C35 C34 DOUBLE y 1.393 0.0100 1.393 0.0100 -0R6 C6 N1 SINGLE y 1.365 0.0100 1.365 0.0100 -0R6 C5 C6 DOUBLE y 1.385 0.0118 1.385 0.0118 -0R6 C2 N1 SINGLE y 1.395 0.0100 1.395 0.0100 -0R6 C30 C31 SINGLE n 1.437 0.0100 1.437 0.0100 -0R6 C31 C36 DOUBLE y 1.393 0.0100 1.393 0.0100 -0R6 C29 C30 TRIPLE n 1.196 0.0181 1.196 0.0181 -0R6 C5 C29 SINGLE n 1.436 0.0100 1.436 0.0100 -0R6 C4 C5 SINGLE y 1.422 0.0200 1.422 0.0200 -0R6 C36 C35 SINGLE y 1.381 0.0100 1.381 0.0100 -0R6 O2 C2 DOUBLE n 1.241 0.0100 1.241 0.0100 -0R6 C2 N3 SINGLE y 1.353 0.0117 1.353 0.0117 -0R6 N3 C4 DOUBLE y 1.339 0.0100 1.339 0.0100 -0R6 C4 N4 SINGLE n 1.343 0.0100 1.343 0.0100 -0R6 N4 H1 SINGLE n 1.016 0.0100 0.877 0.0200 -0R6 N4 H2 SINGLE n 1.016 0.0100 0.877 0.0200 -0R6 C36 H3 SINGLE n 1.082 0.0130 0.942 0.0123 -0R6 C35 H4 SINGLE n 1.082 0.0130 0.942 0.0123 -0R6 C38 H5 SINGLE n 1.048 0.0100 0.940 0.0200 -0R6 C33 H6 SINGLE n 1.082 0.0130 0.942 0.0123 -0R6 C32 H7 SINGLE n 1.082 0.0130 0.942 0.0123 -0R6 C6 H8 SINGLE n 1.082 0.0130 0.935 0.0116 -0R6 "C1'" H9 SINGLE n 1.089 0.0100 0.991 0.0103 -0R6 "C2'" H10 SINGLE n 1.089 0.0100 0.982 0.0200 -0R6 "C2'" H11 SINGLE n 1.089 0.0100 0.982 0.0200 -0R6 "C3'" H12 SINGLE n 1.089 0.0100 0.988 0.0189 -0R6 "O3'" H13 SINGLE n 0.970 0.0120 0.849 0.0200 -0R6 "C4'" H14 SINGLE n 1.089 0.0100 0.987 0.0170 -0R6 "C5'" H15 SINGLE n 1.089 0.0100 0.989 0.0200 -0R6 "C5'" H16 SINGLE n 1.089 0.0100 0.989 0.0200 +0R6 PG O1G DOUBLE n 1.516 0.0200 1.516 0.0200 +0R6 PG O3G SINGLE n 1.516 0.0200 1.516 0.0200 +0R6 PG O2G SINGLE n 1.516 0.0200 1.516 0.0200 +0R6 O3B PG SINGLE n 1.620 0.0143 1.620 0.0143 +0R6 PB O1B DOUBLE n 1.478 0.0100 1.478 0.0100 +0R6 PA O1A DOUBLE n 1.485 0.0100 1.485 0.0100 +0R6 PB O3B SINGLE n 1.601 0.0108 1.601 0.0108 +0R6 PB O2B SINGLE n 1.478 0.0100 1.478 0.0100 +0R6 O3A PB SINGLE n 1.602 0.0126 1.602 0.0126 +0R6 "C5'" "O5'" SINGLE n 1.445 0.0200 1.445 0.0200 +0R6 "C4'" "C5'" SINGLE n 1.507 0.0100 1.507 0.0100 +0R6 PA O3A SINGLE n 1.600 0.0185 1.600 0.0185 +0R6 "O5'" PA SINGLE n 1.598 0.0100 1.598 0.0100 +0R6 PA O2A SINGLE n 1.485 0.0100 1.485 0.0100 +0R6 "C3'" "O3'" SINGLE n 1.425 0.0128 1.425 0.0128 +0R6 "C3'" "C4'" SINGLE n 1.530 0.0119 1.530 0.0119 +0R6 "O4'" "C4'" SINGLE n 1.445 0.0100 1.445 0.0100 +0R6 "C2'" "C3'" SINGLE n 1.523 0.0101 1.523 0.0101 +0R6 "C1'" "O4'" SINGLE n 1.412 0.0100 1.412 0.0100 +0R6 "C1'" "C2'" SINGLE n 1.532 0.0100 1.532 0.0100 +0R6 C33 C32 DOUBLE y 1.379 0.0100 1.379 0.0100 +0R6 C34 C33 SINGLE y 1.395 0.0119 1.395 0.0119 +0R6 N1 "C1'" SINGLE n 1.486 0.0100 1.486 0.0100 +0R6 C31 C32 SINGLE y 1.395 0.0119 1.395 0.0119 +0R6 C37 C38 TRIPLE n 1.175 0.0200 1.175 0.0200 +0R6 C34 C37 SINGLE n 1.443 0.0177 1.443 0.0177 +0R6 C35 C34 DOUBLE y 1.395 0.0119 1.395 0.0119 +0R6 C6 N1 SINGLE y 1.357 0.0100 1.357 0.0100 +0R6 C5 C6 DOUBLE y 1.363 0.0100 1.363 0.0100 +0R6 C2 N1 SINGLE y 1.396 0.0100 1.396 0.0100 +0R6 C30 C31 SINGLE n 1.436 0.0111 1.436 0.0111 +0R6 C31 C36 DOUBLE y 1.395 0.0119 1.395 0.0119 +0R6 C29 C30 TRIPLE n 1.196 0.0158 1.196 0.0158 +0R6 C5 C29 SINGLE n 1.434 0.0124 1.434 0.0124 +0R6 C4 C5 SINGLE y 1.439 0.0100 1.439 0.0100 +0R6 C36 C35 SINGLE y 1.379 0.0100 1.379 0.0100 +0R6 O2 C2 DOUBLE n 1.238 0.0116 1.238 0.0116 +0R6 C2 N3 SINGLE y 1.353 0.0100 1.353 0.0100 +0R6 N3 C4 DOUBLE y 1.338 0.0100 1.338 0.0100 +0R6 C4 N4 SINGLE n 1.329 0.0100 1.329 0.0100 +0R6 N4 H1 SINGLE n 1.013 0.0120 0.875 0.0200 +0R6 N4 H2 SINGLE n 1.013 0.0120 0.875 0.0200 +0R6 C36 H3 SINGLE n 1.085 0.0150 0.944 0.0157 +0R6 C35 H4 SINGLE n 1.085 0.0150 0.944 0.0157 +0R6 C38 H5 SINGLE n 1.044 0.0220 0.943 0.0200 +0R6 C33 H6 SINGLE n 1.085 0.0150 0.944 0.0157 +0R6 C32 H7 SINGLE n 1.085 0.0150 0.944 0.0157 +0R6 C6 H8 SINGLE n 1.085 0.0150 0.938 0.0115 +0R6 "C1'" H9 SINGLE n 1.092 0.0100 0.993 0.0100 +0R6 "C2'" H10 SINGLE n 1.092 0.0100 0.970 0.0100 +0R6 "C2'" H11 SINGLE n 1.092 0.0100 0.970 0.0100 +0R6 "C3'" H12 SINGLE n 1.092 0.0100 0.991 0.0181 +0R6 "O3'" H13 SINGLE n 0.972 0.0180 0.839 0.0200 +0R6 "C4'" H14 SINGLE n 1.092 0.0100 0.990 0.0200 +0R6 "C5'" H15 SINGLE n 1.092 0.0100 0.991 0.0200 +0R6 "C5'" H16 SINGLE n 1.092 0.0100 0.991 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -148,100 +208,101 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0R6 N1 C2 O2 118.729 1.50 -0R6 N1 C2 N3 118.889 1.50 -0R6 O2 C2 N3 122.382 1.50 -0R6 C2 N3 C4 120.362 1.50 -0R6 C5 C4 N3 121.136 1.50 -0R6 C5 C4 N4 121.549 1.50 -0R6 N3 C4 N4 117.315 1.55 -0R6 C4 N4 H1 119.860 1.50 -0R6 C4 N4 H2 119.860 1.50 -0R6 H1 N4 H2 120.280 1.85 -0R6 C6 C5 C29 120.514 1.50 -0R6 C6 C5 C4 119.272 1.50 -0R6 C29 C5 C4 120.214 1.50 -0R6 C30 C29 C5 180.000 3.00 -0R6 C31 C30 C29 177.489 1.61 -0R6 C32 C31 C30 120.740 1.50 -0R6 C32 C31 C36 118.519 1.50 -0R6 C30 C31 C36 120.740 1.50 -0R6 C31 C36 C35 120.743 1.50 -0R6 C31 C36 H3 119.678 1.50 -0R6 C35 C36 H3 119.576 1.50 -0R6 C34 C35 C36 120.743 1.50 -0R6 C34 C35 H4 119.678 1.50 -0R6 C36 C35 H4 119.576 1.50 -0R6 C33 C34 C37 120.740 1.50 -0R6 C33 C34 C35 118.519 1.50 -0R6 C37 C34 C35 120.740 1.50 -0R6 C38 C37 C34 178.059 1.50 -0R6 C37 C38 H5 178.126 3.00 -0R6 C32 C33 C34 120.743 1.50 -0R6 C32 C33 H6 119.576 1.50 -0R6 C34 C33 H6 119.678 1.50 -0R6 C33 C32 C31 120.743 1.50 -0R6 C33 C32 H7 119.576 1.50 -0R6 C31 C32 H7 119.678 1.50 -0R6 N1 C6 C5 119.651 3.00 -0R6 N1 C6 H8 119.252 1.56 -0R6 C5 C6 H8 121.097 1.50 -0R6 "C1'" N1 C6 120.288 1.50 -0R6 "C1'" N1 C2 119.022 1.50 -0R6 C6 N1 C2 120.690 1.50 -0R6 "O4'" "C1'" "C2'" 106.308 1.50 -0R6 "O4'" "C1'" N1 107.584 1.50 -0R6 "O4'" "C1'" H9 109.550 1.50 -0R6 "C2'" "C1'" N1 114.268 1.50 -0R6 "C2'" "C1'" H9 109.741 1.50 -0R6 N1 "C1'" H9 109.342 1.50 -0R6 "C3'" "C2'" "C1'" 102.834 1.50 -0R6 "C3'" "C2'" H10 111.310 1.50 -0R6 "C3'" "C2'" H11 111.310 1.50 -0R6 "C1'" "C2'" H10 111.187 1.50 -0R6 "C1'" "C2'" H11 111.187 1.50 -0R6 H10 "C2'" H11 108.952 1.50 -0R6 "O3'" "C3'" "C4'" 110.527 2.37 -0R6 "O3'" "C3'" "C2'" 110.636 2.59 -0R6 "O3'" "C3'" H12 110.713 1.50 -0R6 "C4'" "C3'" "C2'" 102.800 1.50 -0R6 "C4'" "C3'" H12 110.775 1.50 -0R6 "C2'" "C3'" H12 110.862 1.50 -0R6 "C3'" "O3'" H13 109.026 2.38 -0R6 "C4'" "O4'" "C1'" 109.692 1.50 -0R6 "C5'" "C4'" "C3'" 114.866 1.63 -0R6 "C5'" "C4'" "O4'" 109.615 1.50 -0R6 "C5'" "C4'" H14 108.268 1.50 -0R6 "C3'" "C4'" "O4'" 105.770 1.50 -0R6 "C3'" "C4'" H14 109.069 1.50 -0R6 "O4'" "C4'" H14 108.698 1.50 -0R6 "O5'" "C5'" "C4'" 109.342 1.50 -0R6 "O5'" "C5'" H15 109.845 1.50 -0R6 "O5'" "C5'" H16 109.845 1.50 -0R6 "C4'" "C5'" H15 109.624 1.50 -0R6 "C4'" "C5'" H16 109.624 1.50 -0R6 H15 "C5'" H16 108.472 1.50 -0R6 "C5'" "O5'" PA 118.553 2.41 -0R6 O1A PA O3A 108.816 2.14 -0R6 O1A PA "O5'" 109.410 1.50 -0R6 O1A PA O2A 118.411 2.35 -0R6 O3A PA "O5'" 101.065 1.97 -0R6 O3A PA O2A 108.816 2.14 -0R6 "O5'" PA O2A 109.410 1.50 -0R6 PB O3A PA 132.542 3.00 -0R6 O1B PB O3B 108.678 2.29 -0R6 O1B PB O2B 119.630 1.50 -0R6 O1B PB O3A 108.678 2.29 -0R6 O3B PB O2B 108.678 2.29 -0R6 O3B PB O3A 100.890 2.10 -0R6 O2B PB O3A 108.678 2.29 -0R6 PG O3B PB 132.584 3.00 -0R6 O1G PG O3G 112.716 1.50 -0R6 O1G PG O2G 112.716 1.50 -0R6 O1G PG O3B 105.965 2.38 -0R6 O3G PG O2G 112.716 1.50 -0R6 O3G PG O3B 105.965 2.38 -0R6 O2G PG O3B 105.965 2.38 +0R6 N1 C2 O2 118.855 2.14 +0R6 N1 C2 N3 118.911 1.50 +0R6 O2 C2 N3 122.233 1.50 +0R6 C2 N3 C4 120.392 1.50 +0R6 C5 C4 N3 121.868 1.50 +0R6 C5 C4 N4 120.629 1.50 +0R6 N3 C4 N4 117.503 1.54 +0R6 C4 N4 H1 119.897 3.00 +0R6 C4 N4 H2 119.897 3.00 +0R6 H1 N4 H2 120.206 3.00 +0R6 C6 C5 C29 122.744 1.50 +0R6 C6 C5 C4 116.756 1.50 +0R6 C29 C5 C4 120.497 1.50 +0R6 C30 C29 C5 180.000 3.00 +0R6 C31 C30 C29 180.000 3.00 +0R6 C32 C31 C30 120.696 1.50 +0R6 C32 C31 C36 118.609 1.50 +0R6 C30 C31 C36 120.701 1.50 +0R6 C31 C36 C35 120.695 1.50 +0R6 C31 C36 H3 119.697 1.50 +0R6 C35 C36 H3 119.608 1.50 +0R6 C34 C35 C36 120.695 1.50 +0R6 C34 C35 H4 119.697 1.50 +0R6 C36 C35 H4 119.608 1.50 +0R6 C33 C34 C37 120.696 1.50 +0R6 C33 C34 C35 118.609 1.50 +0R6 C37 C34 C35 120.696 1.50 +0R6 C38 C37 C34 180.000 3.00 +0R6 C37 C38 H5 180.000 3.00 +0R6 C32 C33 C34 120.695 1.50 +0R6 C32 C33 H6 119.608 1.50 +0R6 C34 C33 H6 119.697 1.50 +0R6 C33 C32 C31 120.695 1.50 +0R6 C33 C32 H7 119.608 1.50 +0R6 C31 C32 H7 119.697 1.50 +0R6 N1 C6 C5 121.155 1.50 +0R6 N1 C6 H8 118.753 1.83 +0R6 C5 C6 H8 120.092 1.50 +0R6 "C1'" N1 C6 120.724 1.69 +0R6 "C1'" N1 C2 118.359 2.04 +0R6 C6 N1 C2 120.917 1.50 +0R6 "O4'" "C1'" "C2'" 106.263 1.50 +0R6 "O4'" "C1'" N1 107.769 1.50 +0R6 "O4'" "C1'" H9 109.467 1.50 +0R6 "C2'" "C1'" N1 114.169 1.50 +0R6 "C2'" "C1'" H9 109.883 1.50 +0R6 N1 "C1'" H9 109.124 1.71 +0R6 "C3'" "C2'" "C1'" 102.658 2.13 +0R6 "C3'" "C2'" H10 111.287 1.86 +0R6 "C3'" "C2'" H11 111.287 1.86 +0R6 "C1'" "C2'" H10 111.181 1.50 +0R6 "C1'" "C2'" H11 111.181 1.50 +0R6 H10 "C2'" H11 109.095 1.50 +0R6 "O3'" "C3'" "C4'" 110.611 3.00 +0R6 "O3'" "C3'" "C2'" 110.452 3.00 +0R6 "O3'" "C3'" H12 110.786 1.88 +0R6 "C4'" "C3'" "C2'" 102.581 1.50 +0R6 "C4'" "C3'" H12 110.734 1.65 +0R6 "C2'" "C3'" H12 110.938 1.50 +0R6 "C3'" "O3'" H13 108.690 3.00 +0R6 "C4'" "O4'" "C1'" 109.881 1.50 +0R6 "C5'" "C4'" "C3'" 113.954 2.40 +0R6 "C5'" "C4'" "O4'" 110.351 1.93 +0R6 "C5'" "C4'" H14 108.351 1.59 +0R6 "C3'" "C4'" "O4'" 105.546 1.50 +0R6 "C3'" "C4'" H14 109.033 1.50 +0R6 "O4'" "C4'" H14 108.778 1.50 +0R6 "O5'" "C5'" "C4'" 109.454 1.61 +0R6 "O5'" "C5'" H15 109.882 1.50 +0R6 "O5'" "C5'" H16 109.882 1.50 +0R6 "C4'" "C5'" H15 109.589 1.50 +0R6 "C4'" "C5'" H16 109.589 1.50 +0R6 H15 "C5'" H16 108.471 1.50 +0R6 "C5'" "O5'" PA 116.362 1.50 +0R6 O1A PA O3A 109.053 3.00 +0R6 O1A PA "O5'" 109.340 2.31 +0R6 O1A PA O2A 118.805 3.00 +0R6 O3A PA "O5'" 100.137 3.00 +0R6 O3A PA O2A 109.053 3.00 +0R6 "O5'" PA O2A 109.340 2.31 +0R6 PB O3A PA 133.108 3.00 +0R6 O1B PB O3B 108.634 3.00 +0R6 O1B PB O2B 119.776 1.50 +0R6 O1B PB O3A 108.634 3.00 +0R6 O3B PB O2B 108.634 3.00 +0R6 O3B PB O3A 100.990 3.00 +0R6 O2B PB O3A 108.634 3.00 +0R6 PG O3B PB 132.613 3.00 +0R6 O1G PG O3G 112.609 3.00 +0R6 O1G PG O2G 112.609 3.00 +0R6 O1G PG O3B 106.004 3.00 +0R6 O3G PG O2G 112.609 3.00 +0R6 O3G PG O3B 106.004 3.00 +0R6 O2G PG O3B 106.004 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -252,38 +313,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0R6 const_33 C37 C34 C35 C36 180.000 10.0 2 -0R6 other_tor_2 C38 C37 C34 C33 90.000 10.0 1 -0R6 const_28 C32 C33 C34 C37 180.000 10.0 2 -0R6 other_tor_1 C34 C37 C38 H5 180.000 10.0 1 -0R6 const_23 C31 C32 C33 C34 0.000 10.0 2 -0R6 const_sp2_sp2_6 C5 C6 N1 "C1'" 180.000 5.0 2 -0R6 sp2_sp3_1 C6 N1 "C1'" "O4'" 150.000 10.0 6 -0R6 sp3_sp3_55 "O4'" "C1'" "C2'" "C3'" 180.000 10.0 3 -0R6 sp3_sp3_1 "C2'" "C1'" "O4'" "C4'" 60.000 10.0 3 -0R6 sp3_sp3_17 "C1'" "C2'" "C3'" "O3'" 60.000 10.0 3 -0R6 const_sp2_sp2_4 O2 C2 N1 "C1'" 0.000 5.0 2 -0R6 const_44 O2 C2 N3 C4 180.000 10.0 2 -0R6 sp3_sp3_52 "C4'" "C3'" "O3'" H13 180.000 10.0 3 -0R6 sp3_sp3_11 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 -0R6 sp3_sp3_5 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 -0R6 sp3_sp3_37 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 -0R6 sp3_sp3_34 "C4'" "C5'" "O5'" PA 180.000 10.0 3 -0R6 sp3_sp3_51 "C5'" "O5'" PA O1A 60.000 10.0 3 -0R6 sp3_sp3_48 PB O3A PA O1A 60.000 10.0 3 -0R6 sp3_sp3_33 PA O3A PB O1B 60.000 10.0 3 -0R6 const_18 N4 C4 N3 C2 180.000 10.0 2 -0R6 sp3_sp3_30 PG O3B PB O1B 60.000 10.0 3 -0R6 sp3_sp3_27 PB O3B PG O1G 60.000 10.0 3 -0R6 sp2_sp2_1 C5 C4 N4 H1 180.000 5.0 2 -0R6 const_16 N4 C4 C5 C29 0.000 10.0 2 -0R6 const_11 C29 C5 C6 N1 180.000 10.0 2 -0R6 other_tor_7 C30 C29 C5 C6 90.000 10.0 1 -0R6 other_tor_6 C5 C29 C30 C31 180.000 10.0 1 -0R6 other_tor_4 C29 C30 C31 C32 90.000 10.0 1 -0R6 const_21 C30 C31 C32 C33 180.000 10.0 2 -0R6 const_41 C30 C31 C36 C35 180.000 10.0 2 -0R6 const_35 C34 C35 C36 C31 0.000 10.0 2 +0R6 const_0 C37 C34 C35 C36 180.000 0.0 1 +0R6 const_1 C32 C33 C34 C37 180.000 0.0 1 +0R6 const_2 C31 C32 C33 C34 0.000 0.0 1 +0R6 const_3 C5 C6 N1 "C1'" 180.000 0.0 1 +0R6 sp2_sp3_1 C6 N1 "C1'" "O4'" 150.000 20.0 6 +0R6 sp3_sp3_1 "O4'" "C1'" "C2'" "C3'" 180.000 10.0 3 +0R6 sp3_sp3_2 "C2'" "C1'" "O4'" "C4'" 60.000 10.0 3 +0R6 sp3_sp3_3 "C1'" "C2'" "C3'" "O3'" 60.000 10.0 3 +0R6 const_4 O2 C2 N1 "C1'" 0.000 0.0 1 +0R6 const_5 O2 C2 N3 C4 180.000 0.0 1 +0R6 sp3_sp3_4 "C4'" "C3'" "O3'" H13 180.000 10.0 3 +0R6 sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +0R6 sp3_sp3_6 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 +0R6 sp3_sp3_7 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +0R6 sp3_sp3_8 "C4'" "C5'" "O5'" PA 180.000 10.0 3 +0R6 sp3_sp3_9 "C5'" "O5'" PA O1A 60.000 10.0 3 +0R6 sp3_sp3_10 PB O3A PA O1A 60.000 10.0 3 +0R6 sp3_sp3_11 PA O3A PB O1B 60.000 10.0 3 +0R6 const_6 N4 C4 N3 C2 180.000 0.0 1 +0R6 sp3_sp3_12 PG O3B PB O1B 60.000 10.0 3 +0R6 sp3_sp3_13 PB O3B PG O1G 60.000 10.0 3 +0R6 sp2_sp2_1 C5 C4 N4 H1 180.000 5.0 2 +0R6 const_7 N4 C4 C5 C29 0.000 0.0 1 +0R6 const_8 C29 C5 C6 N1 180.000 0.0 1 +0R6 const_9 C30 C31 C32 C33 180.000 0.0 1 +0R6 const_10 C30 C31 C36 C35 180.000 0.0 1 +0R6 const_11 C34 C35 C36 C31 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -292,63 +349,89 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -0R6 chir_1 "C1'" "O4'" N1 "C2'" negative -0R6 chir_2 "C3'" "O3'" "C4'" "C2'" positive -0R6 chir_3 "C4'" "O4'" "C3'" "C5'" negative -0R6 chir_4 PA O3A "O5'" O2A both -0R6 chir_5 PB O3A O3B O2B both -0R6 chir_6 PG O3B O3G O2G both +0R6 chir_1 "C1'" "O4'" N1 "C2'" negative +0R6 chir_2 "C3'" "O3'" "C4'" "C2'" positive +0R6 chir_3 "C4'" "O4'" "C3'" "C5'" negative +0R6 chir_4 PA O3A "O5'" O2A both +0R6 chir_5 PB O3A O3B O2B both +0R6 chir_6 PG O3B O3G O2G both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0R6 plan-1 C30 0.020 -0R6 plan-1 C31 0.020 -0R6 plan-1 C32 0.020 -0R6 plan-1 C33 0.020 -0R6 plan-1 C34 0.020 -0R6 plan-1 C35 0.020 -0R6 plan-1 C36 0.020 -0R6 plan-1 C37 0.020 -0R6 plan-1 H3 0.020 -0R6 plan-1 H4 0.020 -0R6 plan-1 H6 0.020 -0R6 plan-1 H7 0.020 -0R6 plan-2 "C1'" 0.020 -0R6 plan-2 C2 0.020 -0R6 plan-2 C29 0.020 -0R6 plan-2 C4 0.020 -0R6 plan-2 C5 0.020 -0R6 plan-2 C6 0.020 -0R6 plan-2 H8 0.020 -0R6 plan-2 N1 0.020 -0R6 plan-2 N3 0.020 -0R6 plan-2 N4 0.020 -0R6 plan-2 O2 0.020 -0R6 plan-3 C4 0.020 -0R6 plan-3 H1 0.020 -0R6 plan-3 H2 0.020 -0R6 plan-3 N4 0.020 +0R6 plan-1 C30 0.020 +0R6 plan-1 C31 0.020 +0R6 plan-1 C32 0.020 +0R6 plan-1 C33 0.020 +0R6 plan-1 C34 0.020 +0R6 plan-1 C35 0.020 +0R6 plan-1 C36 0.020 +0R6 plan-1 C37 0.020 +0R6 plan-1 H3 0.020 +0R6 plan-1 H4 0.020 +0R6 plan-1 H6 0.020 +0R6 plan-1 H7 0.020 +0R6 plan-2 "C1'" 0.020 +0R6 plan-2 C2 0.020 +0R6 plan-2 C29 0.020 +0R6 plan-2 C4 0.020 +0R6 plan-2 C5 0.020 +0R6 plan-2 C6 0.020 +0R6 plan-2 H8 0.020 +0R6 plan-2 N1 0.020 +0R6 plan-2 N3 0.020 +0R6 plan-2 N4 0.020 +0R6 plan-2 O2 0.020 +0R6 plan-3 C4 0.020 +0R6 plan-3 H1 0.020 +0R6 plan-3 H2 0.020 +0R6 plan-3 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0R6 ring-1 C31 YES +0R6 ring-1 C36 YES +0R6 ring-1 C35 YES +0R6 ring-1 C34 YES +0R6 ring-1 C33 YES +0R6 ring-1 C32 YES +0R6 ring-2 C2 YES +0R6 ring-2 N3 YES +0R6 ring-2 C4 YES +0R6 ring-2 C5 YES +0R6 ring-2 C6 YES +0R6 ring-2 N1 YES +0R6 ring-3 C1' NO +0R6 ring-3 C2' NO +0R6 ring-3 C3' NO +0R6 ring-3 O4' NO +0R6 ring-3 C4' NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0R6 SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(N2C(=O)N=C(N)C(C#Cc1ccc(C#C)cc1)=C2)CC3O -0R6 InChI InChI 1.03 InChI=1S/C19H20N3O13P3/c1-2-12-3-5-13(6-4-12)7-8-14-10-22(19(24)21-18(14)20)17-9-15(23)16(33-17)11-32-37(28,29)35-38(30,31)34-36(25,26)27/h1,3-6,10,15-17,23H,9,11H2,(H,28,29)(H,30,31)(H2,20,21,24)(H2,25,26,27)/t15-,16+,17+/m0/s1 -0R6 InChIKey InChI 1.03 CPJFKEBWOPVPDF-GVDBMIGSSA-N -0R6 SMILES_CANONICAL CACTVS 3.370 NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3 -0R6 SMILES CACTVS 3.370 NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3 -0R6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C#Cc1ccc(cc1)C#CC2=CN(C(=O)N=C2N)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O -0R6 SMILES "OpenEye OEToolkits" 1.7.6 C#Cc1ccc(cc1)C#CC2=CN(C(=O)N=C2N)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O +0R6 SMILES ACDLabs 12.01 "O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(N2C(=O)N=C(N)C(C#Cc1ccc(C#C)cc1)=C2)CC3O" +0R6 InChI InChI 1.03 "InChI=1S/C19H20N3O13P3/c1-2-12-3-5-13(6-4-12)7-8-14-10-22(19(24)21-18(14)20)17-9-15(23)16(33-17)11-32-37(28,29)35-38(30,31)34-36(25,26)27/h1,3-6,10,15-17,23H,9,11H2,(H,28,29)(H,30,31)(H2,20,21,24)(H2,25,26,27)/t15-,16+,17+/m0/s1" +0R6 InChIKey InChI 1.03 CPJFKEBWOPVPDF-GVDBMIGSSA-N +0R6 SMILES_CANONICAL CACTVS 3.370 "NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3" +0R6 SMILES CACTVS 3.370 "NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3" +0R6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C#Cc1ccc(cc1)C#CC2=CN(C(=O)N=C2N)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O" +0R6 SMILES "OpenEye OEToolkits" 1.7.6 "C#Cc1ccc(cc1)C#CC2=CN(C(=O)N=C2N)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0R6 acedrg 243 "dictionary generator" -0R6 acedrg_database 11 "data source" -0R6 rdkit 2017.03.2 "Chemoinformatics tool" -0R6 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0R6 acedrg 326 "dictionary generator" +0R6 acedrg_database 12 "data source" +0R6 rdkit 2023.03.3 "Chemoinformatics tool" +0R6 servalcat 0.4.120 'optimization tool' diff --git a/0/0R7.cif b/0/0R7.cif index 64482bda5..fa44afa91 100644 --- a/0/0R7.cif +++ b/0/0R7.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,137 +7,197 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0R7 0R7 "[[(2S,5R)-5-[4-azanyl-5-[2-(4-ethynylphenyl)ethynyl]-2-oxidanylidene-pyrimidin-1-yl]oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate" NON-POLYMER 53 37 . -# +0R7 0R7 "[[(2S,5R)-5-[4-azanyl-5-[2-(4-ethynylphenyl)ethynyl]-2-oxidanylidene-pyrimidin-1-yl]oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate" NON-POLYMER 53 37 . + data_comp_0R7 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0R7 "O5'" O O2 0 17.337 -18.469 -9.431 -0R7 P1 P P 0 17.928 -17.111 -10.051 -0R7 O1 O O2 0 16.777 -16.719 -11.097 -0R7 P2 P P 0 16.565 -15.449 -12.049 -0R7 O3 O O2 0 16.611 -14.256 -10.982 -0R7 P3 P P 0 17.396 -12.846 -10.950 -0R7 O5 O OP -1 17.087 -12.228 -9.608 -0R7 O6 O OP -1 16.849 -12.040 -12.103 -0R7 O7 O O 0 18.859 -13.180 -11.115 -0R7 O8 O OP -1 15.192 -15.514 -12.633 -0R7 O9 O O 0 17.747 -15.327 -12.954 -0R7 O10 O OP -1 17.983 -16.067 -8.985 -0R7 O11 O O 0 19.183 -17.409 -10.804 -0R7 "C1'" C CH1 0 19.154 -21.452 -7.881 -0R7 N1 N NR6 0 19.808 -20.527 -6.909 -0R7 C6 C CR16 0 19.838 -19.171 -7.132 -0R7 C5 C CR6 0 20.449 -18.329 -6.216 -0R7 C1 C CSP 0 20.483 -16.910 -6.450 -0R7 C3 C CSP 0 20.772 -15.788 -6.848 -0R7 N2 N NRD6 0 20.991 -20.234 -4.851 -0R7 C4 C CR6 0 21.035 -18.906 -5.049 -0R7 C2 C CR6 0 20.393 -21.064 -5.748 -0R7 O2 O O 0 20.355 -22.292 -5.558 -0R7 N3 N NH2 0 21.646 -18.161 -4.113 -0R7 "O4'" O O2 0 18.935 -20.780 -9.114 -0R7 "C4'" C CH1 0 17.544 -20.887 -9.494 -0R7 "C3'" C CH2 0 16.812 -21.133 -8.199 -0R7 "C2'" C CH2 0 17.798 -21.973 -7.418 -0R7 "C5'" C CH2 0 17.132 -19.649 -10.256 -0R7 C01 C CR6 0 20.776 -14.444 -7.360 -0R7 C02 C CR16 0 21.604 -14.095 -8.429 -0R7 C03 C CR16 0 21.609 -12.804 -8.930 -0R7 C04 C CR6 0 20.782 -11.822 -8.381 -0R7 C05 C CR16 0 19.950 -12.171 -7.314 -0R7 C C CR16 0 19.945 -13.462 -6.813 -0R7 C7 C CSP 0 20.787 -10.478 -8.903 -0R7 C8 C CSP 0 20.855 -9.393 -9.359 -0R7 H5 H H 0 19.754 -22.223 -8.045 -0R7 H6 H H 0 19.448 -18.820 -7.904 -0R7 H7 H H 0 21.362 -18.184 -3.283 -0R7 H8 H H 0 22.327 -17.654 -4.334 -0R7 H9 H H 0 17.431 -21.668 -10.075 -0R7 H10 H H 0 15.985 -21.617 -8.346 -0R7 H11 H H 0 16.617 -20.306 -7.732 -0R7 H12 H H 0 17.675 -21.845 -6.444 -0R7 H13 H H 0 17.690 -22.934 -7.632 -0R7 H14 H H 0 17.667 -19.584 -11.086 -0R7 H15 H H 0 16.178 -19.721 -10.506 -0R7 H16 H H 0 22.169 -14.745 -8.812 -0R7 H17 H H 0 22.177 -12.587 -9.650 -0R7 H18 H H 0 19.385 -11.521 -6.931 -0R7 H19 H H 0 19.377 -13.679 -6.093 -0R7 H20 H H 0 20.863 -8.578 -9.841 +0R7 "O5'" O5' O O2 0 18.673 -18.851 -10.138 +0R7 P1 P1 P P 0 19.000 -17.706 -11.207 +0R7 O1 O1 O O2 0 17.555 -17.060 -11.439 +0R7 P2 P2 P P 0 17.075 -15.692 -12.121 +0R7 O3 O3 O O2 0 17.408 -14.630 -10.970 +0R7 P3 P3 P P 0 17.708 -13.038 -11.005 +0R7 O5 O5 O OP -1 17.538 -12.547 -9.581 +0R7 O6 O6 O OP -1 16.687 -12.441 -11.954 +0R7 O7 O7 O O 0 19.130 -12.890 -11.508 +0R7 O8 O8 O OP -1 15.610 -15.746 -12.303 +0R7 O9 O9 O O 0 17.950 -15.415 -13.280 +0R7 O10 O10 O OP -1 19.858 -16.684 -10.557 +0R7 O11 O11 O O 0 19.488 -18.279 -12.489 +0R7 "C1'" C1' C CH1 0 18.728 -21.407 -7.328 +0R7 N1 N1 N NH0 0 19.446 -20.427 -6.441 +0R7 C6 C6 C CR16 0 19.520 -19.106 -6.764 +0R7 C5 C5 C CR6 0 20.162 -18.202 -5.973 +0R7 C1 C1 C CSP 0 20.237 -16.813 -6.324 +0R7 C3 C3 C CSP 0 20.282 -15.669 -6.671 +0R7 N2 N2 N N20 0 20.687 -20.014 -4.457 +0R7 C4 C4 C CR6 0 20.765 -18.715 -4.769 +0R7 C2 C2 C CR6 0 20.040 -20.891 -5.260 +0R7 O2 O2 O O 0 19.969 -22.092 -4.967 +0R7 N3 N3 N NH2 0 21.421 -17.924 -3.920 +0R7 "O4'" O4' O O2 0 19.016 -21.107 -8.687 +0R7 "C4'" C4' C CH1 0 17.792 -21.016 -9.462 +0R7 "C3'" C3' C CH2 0 16.730 -20.662 -8.448 +0R7 "C2'" C2' C CH2 0 17.211 -21.352 -7.168 +0R7 "C5'" C5' C CH2 0 18.005 -20.057 -10.604 +0R7 C01 C01 C CR6 0 20.323 -14.312 -7.137 +0R7 C02 C02 C CR16 0 20.992 -13.987 -8.318 +0R7 C03 C03 C CR16 0 21.030 -12.685 -8.770 +0R7 C04 C04 C CR6 0 20.398 -11.665 -8.059 +0R7 C05 C05 C CR16 0 19.726 -11.990 -6.880 +0R7 C C C CR16 0 19.688 -13.292 -6.427 +0R7 C7 C7 C CSP 0 20.438 -10.303 -8.533 +0R7 C8 C8 C CSP 0 20.470 -9.194 -8.920 +0R7 H5 H5 H H 0 19.044 -22.326 -7.139 +0R7 H6 H6 H H 0 19.110 -18.814 -7.554 +0R7 H7 H7 H H 0 21.777 -18.267 -3.196 +0R7 H8 H8 H H 0 21.510 -17.066 -4.057 +0R7 H9 H9 H H 0 17.593 -21.900 -9.838 +0R7 H10 H10 H H 0 15.861 -21.001 -8.715 +0R7 H11 H11 H H 0 16.666 -19.703 -8.315 +0R7 H12 H12 H H 0 16.826 -22.261 -7.095 +0R7 H13 H13 H H 0 16.953 -20.827 -6.369 +0R7 H14 H14 H H 0 18.558 -20.498 -11.298 +0R7 H15 H15 H H 0 17.130 -19.821 -11.009 +0R7 H16 H16 H H 0 21.425 -14.665 -8.811 +0R7 H17 H17 H H 0 21.489 -12.483 -9.570 +0R7 H18 H18 H H 0 19.293 -11.312 -6.387 +0R7 H19 H19 H H 0 19.229 -13.495 -5.628 +0R7 H20 H20 H H 0 20.497 -8.304 -9.231 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0R7 "O5'" O(CC[5]HH)(PO3) +0R7 P1 P(OC)(OP)(O)2 +0R7 O1 O(PO3)2 +0R7 P2 P(OP)2(O)2 +0R7 O3 O(PO3)2 +0R7 P3 P(OP)(O)3 +0R7 O5 O(PO3) +0R7 O6 O(PO3) +0R7 O7 O(PO3) +0R7 O8 O(PO3) +0R7 O9 O(PO3) +0R7 O10 O(PO3) +0R7 O11 O(PO3) +0R7 "C1'" C[5](N[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(H){1|C<3>,1|C<4>,1|N<2>,1|O<1>,4|H<1>} +0R7 N1 N[6a](C[5]C[5]O[5]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<2>,1|C<3>,2|C<4>,2|H<1>} +0R7 C6 C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,1|O<2>} +0R7 C5 C[6a](C[6a]N[6a]H)(C[6a]N[6a]N)(CC){1|C<3>,1|C<4>} +0R7 C1 C(C[6a]C[6a]2)(CC[6a]) +0R7 C3 C(C[6a]C[6a]2)(CC[6a]) +0R7 N2 N[6a](C[6a]C[6a]N)(C[6a]N[6a]O){1|C<2>,1|C<3>,1|C<4>} +0R7 C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|H<1>,1|N<3>,1|O<1>} +0R7 C2 C[6a](N[6a]C[6a]C[5])(N[6a]C[6a])(O){1|C<3>,1|C<4>,1|N<3>,1|O<2>,2|H<1>} +0R7 O2 O(C[6a]N[6a]2) +0R7 N3 N(C[6a]C[6a]N[6a])(H)2 +0R7 "O4'" O[5](C[5]N[6a]C[5]H)(C[5]C[5]CH){2|C<3>,4|H<1>} +0R7 "C4'" C[5](C[5]C[5]HH)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>} +0R7 "C3'" C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|H<1>,1|N<3>} +0R7 "C2'" C[5](C[5]N[6a]O[5]H)(C[5]C[5]HH)(H)2{1|C<4>,1|H<1>,2|C<3>} +0R7 "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +0R7 C01 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +0R7 C02 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +0R7 C03 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +0R7 C04 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +0R7 C05 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +0R7 C C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +0R7 C7 C(C[6a]C[6a]2)(CH) +0R7 C8 C(CC[6a])(H) +0R7 H5 H(C[5]N[6a]C[5]O[5]) +0R7 H6 H(C[6a]C[6a]N[6a]) +0R7 H7 H(NC[6a]H) +0R7 H8 H(NC[6a]H) +0R7 H9 H(C[5]C[5]O[5]C) +0R7 H10 H(C[5]C[5]2H) +0R7 H11 H(C[5]C[5]2H) +0R7 H12 H(C[5]C[5]2H) +0R7 H13 H(C[5]C[5]2H) +0R7 H14 H(CC[5]HO) +0R7 H15 H(CC[5]HO) +0R7 H16 H(C[6a]C[6a]2) +0R7 H17 H(C[6a]C[6a]2) +0R7 H18 H(C[6a]C[6a]2) +0R7 H19 H(C[6a]C[6a]2) +0R7 H20 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0R7 P3 O7 DOUBLE n 1.509 0.0200 1.509 0.0200 -0R7 P3 O6 SINGLE n 1.509 0.0200 1.509 0.0200 -0R7 P3 O5 SINGLE n 1.509 0.0200 1.509 0.0200 -0R7 O3 P3 SINGLE n 1.614 0.0178 1.614 0.0178 -0R7 P2 O9 DOUBLE n 1.493 0.0157 1.493 0.0157 -0R7 P1 O11 DOUBLE n 1.493 0.0122 1.493 0.0122 -0R7 P2 O3 SINGLE n 1.601 0.0114 1.601 0.0114 -0R7 P2 O8 SINGLE n 1.493 0.0157 1.493 0.0157 -0R7 O1 P2 SINGLE n 1.601 0.0114 1.601 0.0114 -0R7 "O5'" "C5'" SINGLE n 1.450 0.0166 1.450 0.0166 -0R7 "C4'" "C5'" SINGLE n 1.506 0.0164 1.506 0.0164 -0R7 P1 O1 SINGLE n 1.604 0.0133 1.604 0.0133 -0R7 "O5'" P1 SINGLE n 1.604 0.0133 1.604 0.0133 -0R7 P1 O10 SINGLE n 1.493 0.0122 1.493 0.0122 -0R7 "C4'" "C3'" SINGLE n 1.508 0.0100 1.508 0.0100 -0R7 "O4'" "C4'" SINGLE n 1.446 0.0108 1.446 0.0108 -0R7 "C3'" "C2'" SINGLE n 1.513 0.0200 1.513 0.0200 -0R7 "C1'" "O4'" SINGLE n 1.419 0.0100 1.419 0.0100 -0R7 "C1'" "C2'" SINGLE n 1.522 0.0100 1.522 0.0100 -0R7 "C1'" N1 SINGLE n 1.480 0.0115 1.480 0.0115 -0R7 N1 C6 SINGLE y 1.365 0.0100 1.365 0.0100 -0R7 C6 C5 DOUBLE y 1.385 0.0118 1.385 0.0118 -0R7 N1 C2 SINGLE y 1.395 0.0100 1.395 0.0100 -0R7 C02 C03 DOUBLE y 1.381 0.0100 1.381 0.0100 -0R7 C01 C02 SINGLE y 1.393 0.0100 1.393 0.0100 -0R7 C03 C04 SINGLE y 1.393 0.0100 1.393 0.0100 -0R7 C1 C3 TRIPLE n 1.196 0.0181 1.196 0.0181 -0R7 C5 C1 SINGLE n 1.436 0.0100 1.436 0.0100 -0R7 C3 C01 SINGLE n 1.437 0.0100 1.437 0.0100 -0R7 C5 C4 SINGLE y 1.422 0.0200 1.422 0.0200 -0R7 C01 C DOUBLE y 1.393 0.0100 1.393 0.0100 -0R7 C04 C7 SINGLE n 1.441 0.0159 1.441 0.0159 -0R7 C04 C05 DOUBLE y 1.393 0.0100 1.393 0.0100 -0R7 C2 O2 DOUBLE n 1.241 0.0100 1.241 0.0100 -0R7 N2 C2 SINGLE y 1.353 0.0117 1.353 0.0117 -0R7 C7 C8 TRIPLE n 1.177 0.0147 1.177 0.0147 -0R7 C05 C SINGLE y 1.381 0.0100 1.381 0.0100 -0R7 N2 C4 DOUBLE y 1.339 0.0100 1.339 0.0100 -0R7 C4 N3 SINGLE n 1.343 0.0100 1.343 0.0100 -0R7 "C1'" H5 SINGLE n 1.089 0.0100 0.990 0.0200 -0R7 C6 H6 SINGLE n 1.082 0.0130 0.935 0.0116 -0R7 N3 H7 SINGLE n 1.016 0.0100 0.877 0.0200 -0R7 N3 H8 SINGLE n 1.016 0.0100 0.877 0.0200 -0R7 "C4'" H9 SINGLE n 1.089 0.0100 0.980 0.0100 -0R7 "C3'" H10 SINGLE n 1.089 0.0100 0.970 0.0100 -0R7 "C3'" H11 SINGLE n 1.089 0.0100 0.970 0.0100 -0R7 "C2'" H12 SINGLE n 1.089 0.0100 0.990 0.0100 -0R7 "C2'" H13 SINGLE n 1.089 0.0100 0.990 0.0100 -0R7 "C5'" H14 SINGLE n 1.089 0.0100 0.989 0.0200 -0R7 "C5'" H15 SINGLE n 1.089 0.0100 0.989 0.0200 -0R7 C02 H16 SINGLE n 1.082 0.0130 0.942 0.0123 -0R7 C03 H17 SINGLE n 1.082 0.0130 0.942 0.0123 -0R7 C05 H18 SINGLE n 1.082 0.0130 0.942 0.0123 -0R7 C H19 SINGLE n 1.082 0.0130 0.942 0.0123 -0R7 C8 H20 SINGLE n 1.048 0.0100 0.940 0.0200 +0R7 P3 O7 DOUBLE n 1.516 0.0200 1.516 0.0200 +0R7 P3 O6 SINGLE n 1.516 0.0200 1.516 0.0200 +0R7 P3 O5 SINGLE n 1.516 0.0200 1.516 0.0200 +0R7 O3 P3 SINGLE n 1.620 0.0143 1.620 0.0143 +0R7 P2 O9 DOUBLE n 1.478 0.0100 1.478 0.0100 +0R7 P1 O11 DOUBLE n 1.485 0.0100 1.485 0.0100 +0R7 P2 O3 SINGLE n 1.601 0.0108 1.601 0.0108 +0R7 P2 O8 SINGLE n 1.478 0.0100 1.478 0.0100 +0R7 O1 P2 SINGLE n 1.602 0.0126 1.602 0.0126 +0R7 "O5'" "C5'" SINGLE n 1.445 0.0200 1.445 0.0200 +0R7 "C4'" "C5'" SINGLE n 1.500 0.0116 1.500 0.0116 +0R7 P1 O1 SINGLE n 1.600 0.0185 1.600 0.0185 +0R7 "O5'" P1 SINGLE n 1.598 0.0100 1.598 0.0100 +0R7 P1 O10 SINGLE n 1.485 0.0100 1.485 0.0100 +0R7 "C4'" "C3'" SINGLE n 1.508 0.0100 1.508 0.0100 +0R7 "O4'" "C4'" SINGLE n 1.451 0.0100 1.451 0.0100 +0R7 "C3'" "C2'" SINGLE n 1.526 0.0168 1.526 0.0168 +0R7 "C1'" "O4'" SINGLE n 1.418 0.0101 1.418 0.0101 +0R7 "C1'" "C2'" SINGLE n 1.522 0.0100 1.522 0.0100 +0R7 "C1'" N1 SINGLE n 1.478 0.0148 1.478 0.0148 +0R7 N1 C6 SINGLE y 1.357 0.0100 1.357 0.0100 +0R7 C6 C5 DOUBLE y 1.363 0.0100 1.363 0.0100 +0R7 N1 C2 SINGLE y 1.396 0.0100 1.396 0.0100 +0R7 C02 C03 DOUBLE y 1.379 0.0100 1.379 0.0100 +0R7 C01 C02 SINGLE y 1.395 0.0119 1.395 0.0119 +0R7 C03 C04 SINGLE y 1.395 0.0119 1.395 0.0119 +0R7 C1 C3 TRIPLE n 1.196 0.0158 1.196 0.0158 +0R7 C5 C1 SINGLE n 1.434 0.0124 1.434 0.0124 +0R7 C3 C01 SINGLE n 1.436 0.0111 1.436 0.0111 +0R7 C5 C4 SINGLE y 1.439 0.0100 1.439 0.0100 +0R7 C01 C DOUBLE y 1.395 0.0119 1.395 0.0119 +0R7 C04 C7 SINGLE n 1.443 0.0177 1.443 0.0177 +0R7 C04 C05 DOUBLE y 1.395 0.0119 1.395 0.0119 +0R7 C2 O2 DOUBLE n 1.238 0.0116 1.238 0.0116 +0R7 N2 C2 SINGLE y 1.353 0.0100 1.353 0.0100 +0R7 C7 C8 TRIPLE n 1.175 0.0200 1.175 0.0200 +0R7 C05 C SINGLE y 1.379 0.0100 1.379 0.0100 +0R7 N2 C4 DOUBLE y 1.338 0.0100 1.338 0.0100 +0R7 C4 N3 SINGLE n 1.329 0.0100 1.329 0.0100 +0R7 "C1'" H5 SINGLE n 1.092 0.0100 0.992 0.0200 +0R7 C6 H6 SINGLE n 1.085 0.0150 0.938 0.0115 +0R7 N3 H7 SINGLE n 1.013 0.0120 0.875 0.0200 +0R7 N3 H8 SINGLE n 1.013 0.0120 0.875 0.0200 +0R7 "C4'" H9 SINGLE n 1.092 0.0100 0.980 0.0100 +0R7 "C3'" H10 SINGLE n 1.092 0.0100 0.970 0.0100 +0R7 "C3'" H11 SINGLE n 1.092 0.0100 0.970 0.0100 +0R7 "C2'" H12 SINGLE n 1.092 0.0100 0.990 0.0100 +0R7 "C2'" H13 SINGLE n 1.092 0.0100 0.990 0.0100 +0R7 "C5'" H14 SINGLE n 1.092 0.0100 0.991 0.0200 +0R7 "C5'" H15 SINGLE n 1.092 0.0100 0.991 0.0200 +0R7 C02 H16 SINGLE n 1.085 0.0150 0.944 0.0157 +0R7 C03 H17 SINGLE n 1.085 0.0150 0.944 0.0157 +0R7 C05 H18 SINGLE n 1.085 0.0150 0.944 0.0157 +0R7 C H19 SINGLE n 1.085 0.0150 0.944 0.0157 +0R7 C8 H20 SINGLE n 1.044 0.0220 0.943 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -146,99 +205,100 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0R7 "C5'" "O5'" P1 118.553 2.41 -0R7 O11 P1 O1 108.816 2.14 -0R7 O11 P1 "O5'" 109.410 1.50 -0R7 O11 P1 O10 118.411 2.35 -0R7 O1 P1 "O5'" 101.065 1.97 -0R7 O1 P1 O10 108.816 2.14 -0R7 "O5'" P1 O10 109.410 1.50 -0R7 P2 O1 P1 132.542 3.00 -0R7 O9 P2 O3 108.678 2.29 -0R7 O9 P2 O8 119.630 1.50 -0R7 O9 P2 O1 108.678 2.29 -0R7 O3 P2 O8 108.678 2.29 -0R7 O3 P2 O1 100.890 2.10 -0R7 O8 P2 O1 108.678 2.29 -0R7 P3 O3 P2 132.584 3.00 -0R7 O7 P3 O6 112.716 1.50 -0R7 O7 P3 O5 112.716 1.50 -0R7 O7 P3 O3 105.965 2.38 -0R7 O6 P3 O5 112.716 1.50 -0R7 O6 P3 O3 105.965 2.38 -0R7 O5 P3 O3 105.965 2.38 -0R7 "O4'" "C1'" "C2'" 106.460 1.50 -0R7 "O4'" "C1'" N1 107.584 1.50 -0R7 "O4'" "C1'" H5 109.550 1.50 -0R7 "C2'" "C1'" N1 114.096 1.50 -0R7 "C2'" "C1'" H5 109.512 1.50 -0R7 N1 "C1'" H5 109.342 1.50 -0R7 "C1'" N1 C6 120.288 1.50 -0R7 "C1'" N1 C2 119.022 1.50 -0R7 C6 N1 C2 120.690 1.50 -0R7 N1 C6 C5 119.651 3.00 -0R7 N1 C6 H6 119.252 1.56 -0R7 C5 C6 H6 121.097 1.50 -0R7 C6 C5 C1 120.514 1.50 -0R7 C6 C5 C4 119.272 1.50 -0R7 C1 C5 C4 120.214 1.50 -0R7 C3 C1 C5 180.000 3.00 -0R7 C1 C3 C01 177.489 1.61 -0R7 C2 N2 C4 120.362 1.50 -0R7 C5 C4 N2 121.136 1.50 -0R7 C5 C4 N3 121.549 1.50 -0R7 N2 C4 N3 117.315 1.55 -0R7 N1 C2 O2 118.729 1.50 -0R7 N1 C2 N2 118.889 1.50 -0R7 O2 C2 N2 122.382 1.50 -0R7 C4 N3 H7 119.860 1.50 -0R7 C4 N3 H8 119.860 1.50 -0R7 H7 N3 H8 120.280 1.85 -0R7 "C4'" "O4'" "C1'" 109.375 1.70 -0R7 "C5'" "C4'" "C3'" 114.954 1.91 -0R7 "C5'" "C4'" "O4'" 109.123 1.50 -0R7 "C5'" "C4'" H9 108.962 1.72 -0R7 "C3'" "C4'" "O4'" 105.070 1.50 -0R7 "C3'" "C4'" H9 109.048 1.50 -0R7 "O4'" "C4'" H9 109.115 1.50 -0R7 "C4'" "C3'" "C2'" 102.756 1.50 -0R7 "C4'" "C3'" H10 111.363 1.50 -0R7 "C4'" "C3'" H11 111.363 1.50 -0R7 "C2'" "C3'" H10 110.839 1.50 -0R7 "C2'" "C3'" H11 110.839 1.50 -0R7 H10 "C3'" H11 109.038 1.50 -0R7 "C3'" "C2'" "C1'" 102.621 1.50 -0R7 "C3'" "C2'" H12 110.839 1.50 -0R7 "C3'" "C2'" H13 110.839 1.50 -0R7 "C1'" "C2'" H12 111.278 1.50 -0R7 "C1'" "C2'" H13 111.278 1.50 -0R7 H12 "C2'" H13 108.877 1.50 -0R7 "O5'" "C5'" "C4'" 109.510 1.50 -0R7 "O5'" "C5'" H14 109.845 1.50 -0R7 "O5'" "C5'" H15 109.845 1.50 -0R7 "C4'" "C5'" H14 109.496 1.62 -0R7 "C4'" "C5'" H15 109.496 1.62 -0R7 H14 "C5'" H15 108.472 1.50 -0R7 C02 C01 C3 120.740 1.50 -0R7 C02 C01 C 118.519 1.50 -0R7 C3 C01 C 120.740 1.50 -0R7 C03 C02 C01 120.743 1.50 -0R7 C03 C02 H16 119.576 1.50 -0R7 C01 C02 H16 119.678 1.50 -0R7 C02 C03 C04 120.743 1.50 -0R7 C02 C03 H17 119.576 1.50 -0R7 C04 C03 H17 119.678 1.50 -0R7 C03 C04 C7 120.740 1.50 -0R7 C03 C04 C05 118.519 1.50 -0R7 C7 C04 C05 120.740 1.50 -0R7 C04 C05 C 120.743 1.50 -0R7 C04 C05 H18 119.678 1.50 -0R7 C C05 H18 119.576 1.50 -0R7 C01 C C05 120.743 1.50 -0R7 C01 C H19 119.678 1.50 -0R7 C05 C H19 119.576 1.50 -0R7 C04 C7 C8 178.059 1.50 -0R7 C7 C8 H20 178.126 3.00 +0R7 "C5'" "O5'" P1 116.362 1.50 +0R7 O11 P1 O1 109.053 3.00 +0R7 O11 P1 "O5'" 109.340 2.31 +0R7 O11 P1 O10 118.805 3.00 +0R7 O1 P1 "O5'" 100.137 3.00 +0R7 O1 P1 O10 109.053 3.00 +0R7 "O5'" P1 O10 109.340 2.31 +0R7 P2 O1 P1 133.108 3.00 +0R7 O9 P2 O3 108.634 3.00 +0R7 O9 P2 O8 119.776 1.50 +0R7 O9 P2 O1 108.634 3.00 +0R7 O3 P2 O8 108.634 3.00 +0R7 O3 P2 O1 100.990 3.00 +0R7 O8 P2 O1 108.634 3.00 +0R7 P3 O3 P2 132.613 3.00 +0R7 O7 P3 O6 112.609 3.00 +0R7 O7 P3 O5 112.609 3.00 +0R7 O7 P3 O3 106.004 3.00 +0R7 O6 P3 O5 112.609 3.00 +0R7 O6 P3 O3 106.004 3.00 +0R7 O5 P3 O3 106.004 3.00 +0R7 "O4'" "C1'" "C2'" 106.393 1.50 +0R7 "O4'" "C1'" N1 107.769 1.50 +0R7 "O4'" "C1'" H5 109.467 1.50 +0R7 "C2'" "C1'" N1 112.117 1.50 +0R7 "C2'" "C1'" H5 109.865 1.50 +0R7 N1 "C1'" H5 109.124 1.71 +0R7 "C1'" N1 C6 120.724 1.69 +0R7 "C1'" N1 C2 118.359 2.04 +0R7 C6 N1 C2 120.917 1.50 +0R7 N1 C6 C5 121.155 1.50 +0R7 N1 C6 H6 118.753 1.83 +0R7 C5 C6 H6 120.092 1.50 +0R7 C6 C5 C1 122.744 1.50 +0R7 C6 C5 C4 116.756 1.50 +0R7 C1 C5 C4 120.497 1.50 +0R7 C3 C1 C5 180.000 3.00 +0R7 C1 C3 C01 180.000 3.00 +0R7 C2 N2 C4 120.392 1.50 +0R7 C5 C4 N2 121.868 1.50 +0R7 C5 C4 N3 120.629 1.50 +0R7 N2 C4 N3 117.503 1.54 +0R7 N1 C2 O2 118.855 2.14 +0R7 N1 C2 N2 118.911 1.50 +0R7 O2 C2 N2 122.233 1.50 +0R7 C4 N3 H7 119.897 3.00 +0R7 C4 N3 H8 119.897 3.00 +0R7 H7 N3 H8 120.206 3.00 +0R7 "C4'" "O4'" "C1'" 109.626 2.34 +0R7 "C5'" "C4'" "C3'" 114.825 3.00 +0R7 "C5'" "C4'" "O4'" 109.156 1.74 +0R7 "C5'" "C4'" H9 108.969 1.76 +0R7 "C3'" "C4'" "O4'" 105.096 1.50 +0R7 "C3'" "C4'" H9 109.190 1.50 +0R7 "O4'" "C4'" H9 109.056 2.47 +0R7 "C4'" "C3'" "C2'" 102.797 1.50 +0R7 "C4'" "C3'" H10 111.421 1.50 +0R7 "C4'" "C3'" H11 111.421 1.50 +0R7 "C2'" "C3'" H10 110.791 1.50 +0R7 "C2'" "C3'" H11 110.791 1.50 +0R7 H10 "C3'" H11 109.049 1.50 +0R7 "C3'" "C2'" "C1'" 102.340 1.50 +0R7 "C3'" "C2'" H12 110.791 1.50 +0R7 "C3'" "C2'" H13 110.791 1.50 +0R7 "C1'" "C2'" H12 111.306 1.50 +0R7 "C1'" "C2'" H13 111.306 1.50 +0R7 H12 "C2'" H13 109.177 1.50 +0R7 "O5'" "C5'" "C4'" 109.482 2.30 +0R7 "O5'" "C5'" H14 109.882 1.50 +0R7 "O5'" "C5'" H15 109.882 1.50 +0R7 "C4'" "C5'" H14 109.493 1.62 +0R7 "C4'" "C5'" H15 109.493 1.62 +0R7 H14 "C5'" H15 108.471 1.50 +0R7 C02 C01 C3 120.696 1.50 +0R7 C02 C01 C 118.609 1.50 +0R7 C3 C01 C 120.701 1.50 +0R7 C03 C02 C01 120.695 1.50 +0R7 C03 C02 H16 119.608 1.50 +0R7 C01 C02 H16 119.697 1.50 +0R7 C02 C03 C04 120.695 1.50 +0R7 C02 C03 H17 119.608 1.50 +0R7 C04 C03 H17 119.697 1.50 +0R7 C03 C04 C7 120.696 1.50 +0R7 C03 C04 C05 118.609 1.50 +0R7 C7 C04 C05 120.696 1.50 +0R7 C04 C05 C 120.695 1.50 +0R7 C04 C05 H18 119.697 1.50 +0R7 C C05 H18 119.608 1.50 +0R7 C01 C C05 120.695 1.50 +0R7 C01 C H19 119.697 1.50 +0R7 C05 C H19 119.608 1.50 +0R7 C04 C7 C8 180.000 3.00 +0R7 C7 C8 H20 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -249,37 +309,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0R7 sp3_sp3_51 "C5'" "O5'" P1 O11 60.000 10.0 3 -0R7 sp3_sp3_34 "C4'" "C5'" "O5'" P1 180.000 10.0 3 -0R7 sp2_sp3_1 C6 N1 "C1'" "O4'" 150.000 10.0 6 -0R7 sp3_sp3_1 "C2'" "C1'" "O4'" "C4'" 60.000 10.0 3 -0R7 sp3_sp3_52 "O4'" "C1'" "C2'" "C3'" 180.000 10.0 3 -0R7 const_22 C5 C6 N1 "C1'" 180.000 10.0 2 -0R7 const_40 O2 C2 N1 "C1'" 0.000 10.0 2 -0R7 const_27 C1 C5 C6 N1 180.000 10.0 2 -0R7 other_tor_2 C3 C1 C5 C6 90.000 10.0 1 -0R7 const_32 N3 C4 C5 C1 0.000 10.0 2 -0R7 other_tor_1 C5 C1 C3 C01 180.000 10.0 1 -0R7 other_tor_4 C1 C3 C01 C02 90.000 10.0 1 -0R7 const_34 N3 C4 N2 C2 180.000 10.0 2 -0R7 const_36 O2 C2 N2 C4 180.000 10.0 2 -0R7 sp3_sp3_48 P2 O1 P1 O11 60.000 10.0 3 -0R7 sp2_sp2_1 C5 C4 N3 H7 180.000 5.0 2 -0R7 sp3_sp3_5 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 -0R7 sp3_sp3_8 "C2'" "C3'" "C4'" "C5'" 180.000 10.0 3 -0R7 sp3_sp3_37 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 -0R7 sp3_sp3_16 "C1'" "C2'" "C3'" "C4'" -60.000 10.0 3 -0R7 const_sp2_sp2_3 C3 C01 C02 C03 180.000 5.0 2 -0R7 const_42 C05 C C01 C3 180.000 10.0 2 -0R7 sp3_sp3_33 P1 O1 P2 O9 60.000 10.0 3 -0R7 const_sp2_sp2_5 C01 C02 C03 C04 0.000 5.0 2 -0R7 const_10 C02 C03 C04 C7 180.000 10.0 2 -0R7 const_15 C7 C04 C05 C 180.000 10.0 2 -0R7 other_tor_6 C8 C7 C04 C03 90.000 10.0 1 -0R7 const_17 C01 C C05 C04 0.000 10.0 2 -0R7 other_tor_8 C04 C7 C8 H20 180.000 10.0 1 -0R7 sp3_sp3_30 P3 O3 P2 O9 60.000 10.0 3 -0R7 sp3_sp3_27 P2 O3 P3 O7 60.000 10.0 3 +0R7 sp3_sp3_1 "C5'" "O5'" P1 O11 60.000 10.0 3 +0R7 sp3_sp3_2 "C4'" "C5'" "O5'" P1 180.000 10.0 3 +0R7 sp2_sp3_1 C6 N1 "C1'" "O4'" 150.000 20.0 6 +0R7 sp3_sp3_3 "C2'" "C1'" "O4'" "C4'" 60.000 10.0 3 +0R7 sp3_sp3_4 "O4'" "C1'" "C2'" "C3'" 180.000 10.0 3 +0R7 const_0 C5 C6 N1 "C1'" 180.000 0.0 1 +0R7 const_1 O2 C2 N1 "C1'" 0.000 0.0 1 +0R7 const_2 C1 C5 C6 N1 180.000 0.0 1 +0R7 const_3 N3 C4 C5 C1 0.000 0.0 1 +0R7 const_4 N3 C4 N2 C2 180.000 0.0 1 +0R7 const_5 O2 C2 N2 C4 180.000 0.0 1 +0R7 sp3_sp3_5 P2 O1 P1 O11 60.000 10.0 3 +0R7 sp2_sp2_1 C5 C4 N3 H7 180.000 5.0 2 +0R7 sp3_sp3_6 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 +0R7 sp3_sp3_7 "C2'" "C3'" "C4'" "C5'" 180.000 10.0 3 +0R7 sp3_sp3_8 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +0R7 sp3_sp3_9 "C1'" "C2'" "C3'" "C4'" -60.000 10.0 3 +0R7 const_6 C3 C01 C02 C03 180.000 0.0 1 +0R7 const_7 C05 C C01 C3 180.000 0.0 1 +0R7 sp3_sp3_10 P1 O1 P2 O9 60.000 10.0 3 +0R7 const_8 C01 C02 C03 C04 0.000 0.0 1 +0R7 const_9 C02 C03 C04 C7 180.000 0.0 1 +0R7 const_10 C7 C04 C05 C 180.000 0.0 1 +0R7 const_11 C01 C C05 C04 0.000 0.0 1 +0R7 sp3_sp3_11 P3 O3 P2 O9 60.000 10.0 3 +0R7 sp3_sp3_12 P2 O3 P3 O7 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -288,61 +344,87 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -0R7 chir_1 P1 O1 "O5'" O10 both -0R7 chir_2 P2 O1 O3 O8 both -0R7 chir_3 P3 O3 O6 O5 both -0R7 chir_4 "C1'" "O4'" N1 "C2'" negative -0R7 chir_5 "C4'" "O4'" "C5'" "C3'" positive +0R7 chir_1 P1 O1 "O5'" O10 both +0R7 chir_2 P2 O1 O3 O8 both +0R7 chir_3 "C1'" "O4'" N1 "C2'" negative +0R7 chir_4 "C4'" "O4'" "C5'" "C3'" positive +0R7 chir_5 P3 O3 O6 O5 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0R7 plan-1 C1 0.020 -0R7 plan-1 "C1'" 0.020 -0R7 plan-1 C2 0.020 -0R7 plan-1 C4 0.020 -0R7 plan-1 C5 0.020 -0R7 plan-1 C6 0.020 -0R7 plan-1 H6 0.020 -0R7 plan-1 N1 0.020 -0R7 plan-1 N2 0.020 -0R7 plan-1 N3 0.020 -0R7 plan-1 O2 0.020 -0R7 plan-2 C 0.020 -0R7 plan-2 C01 0.020 -0R7 plan-2 C02 0.020 -0R7 plan-2 C03 0.020 -0R7 plan-2 C04 0.020 -0R7 plan-2 C05 0.020 -0R7 plan-2 C3 0.020 -0R7 plan-2 C7 0.020 -0R7 plan-2 H16 0.020 -0R7 plan-2 H17 0.020 -0R7 plan-2 H18 0.020 -0R7 plan-2 H19 0.020 -0R7 plan-3 C4 0.020 -0R7 plan-3 H7 0.020 -0R7 plan-3 H8 0.020 -0R7 plan-3 N3 0.020 +0R7 plan-1 C1 0.020 +0R7 plan-1 "C1'" 0.020 +0R7 plan-1 C2 0.020 +0R7 plan-1 C4 0.020 +0R7 plan-1 C5 0.020 +0R7 plan-1 C6 0.020 +0R7 plan-1 H6 0.020 +0R7 plan-1 N1 0.020 +0R7 plan-1 N2 0.020 +0R7 plan-1 N3 0.020 +0R7 plan-1 O2 0.020 +0R7 plan-2 C 0.020 +0R7 plan-2 C01 0.020 +0R7 plan-2 C02 0.020 +0R7 plan-2 C03 0.020 +0R7 plan-2 C04 0.020 +0R7 plan-2 C05 0.020 +0R7 plan-2 C3 0.020 +0R7 plan-2 C7 0.020 +0R7 plan-2 H16 0.020 +0R7 plan-2 H17 0.020 +0R7 plan-2 H18 0.020 +0R7 plan-2 H19 0.020 +0R7 plan-3 C4 0.020 +0R7 plan-3 H7 0.020 +0R7 plan-3 H8 0.020 +0R7 plan-3 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0R7 ring-1 C1' NO +0R7 ring-1 O4' NO +0R7 ring-1 C4' NO +0R7 ring-1 C3' NO +0R7 ring-1 C2' NO +0R7 ring-2 N1 YES +0R7 ring-2 C6 YES +0R7 ring-2 C5 YES +0R7 ring-2 N2 YES +0R7 ring-2 C4 YES +0R7 ring-2 C2 YES +0R7 ring-3 C01 YES +0R7 ring-3 C02 YES +0R7 ring-3 C03 YES +0R7 ring-3 C04 YES +0R7 ring-3 C05 YES +0R7 ring-3 C YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0R7 InChI InChI 1.03 InChI=1S/C19H20N3O12P3/c1-2-13-3-5-14(6-4-13)7-8-15-11-22(19(23)21-18(15)20)17-10-9-16(32-17)12-31-36(27,28)34-37(29,30)33-35(24,25)26/h1,3-6,11,16-17H,9-10,12H2,(H,27,28)(H,29,30)(H2,20,21,23)(H2,24,25,26)/t16-,17+/m0/s1 -0R7 InChIKey InChI 1.03 PROFTMDIPXHDEG-DLBZAZTESA-N -0R7 SMILES_CANONICAL CACTVS 3.370 NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[C@H]3CC[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3 -0R7 SMILES CACTVS 3.370 NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[CH]3CC[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3 -0R7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C#Cc1ccc(cc1)C#CC2=CN(C(=O)N=C2N)[C@H]3CC[C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O -0R7 SMILES "OpenEye OEToolkits" 1.7.6 C#Cc1ccc(cc1)C#CC2=CN(C(=O)N=C2N)C3CCC(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O +0R7 InChI InChI 1.03 "InChI=1S/C19H20N3O12P3/c1-2-13-3-5-14(6-4-13)7-8-15-11-22(19(23)21-18(15)20)17-10-9-16(32-17)12-31-36(27,28)34-37(29,30)33-35(24,25)26/h1,3-6,11,16-17H,9-10,12H2,(H,27,28)(H,29,30)(H2,20,21,23)(H2,24,25,26)/t16-,17+/m0/s1" +0R7 InChIKey InChI 1.03 PROFTMDIPXHDEG-DLBZAZTESA-N +0R7 SMILES_CANONICAL CACTVS 3.370 "NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[C@H]3CC[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3" +0R7 SMILES CACTVS 3.370 "NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[CH]3CC[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3" +0R7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C#Cc1ccc(cc1)C#CC2=CN(C(=O)N=C2N)[C@H]3CC[C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O" +0R7 SMILES "OpenEye OEToolkits" 1.7.6 "C#Cc1ccc(cc1)C#CC2=CN(C(=O)N=C2N)C3CCC(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0R7 acedrg 243 "dictionary generator" -0R7 acedrg_database 11 "data source" -0R7 rdkit 2017.03.2 "Chemoinformatics tool" -0R7 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0R7 acedrg 326 "dictionary generator" +0R7 acedrg_database 12 "data source" +0R7 rdkit 2023.03.3 "Chemoinformatics tool" +0R7 servalcat 0.4.120 'optimization tool' diff --git a/0/0R8.cif b/0/0R8.cif index 94e643c2f..81471ec4d 100644 --- a/0/0R8.cif +++ b/0/0R8.cif @@ -13,115 +13,166 @@ data_comp_0R8 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0R8 "O5'" O O2 0 -3.505 2.458 -0.524 -0R8 P P P 0 -2.864 3.855 -1.015 -0R8 OP1 O O 0 -3.117 4.844 0.107 -0R8 OP2 O OP -1 -1.389 3.579 -1.237 -0R8 "C1'" C CH1 0 -3.465 -1.697 0.298 -0R8 N1 N NR6 0 -2.222 -2.363 -0.181 -0R8 C6 C CR16 0 -1.008 -1.786 0.089 -0R8 C5 C CR6 0 0.161 -2.392 -0.347 -0R8 C1 C CSP 0 1.441 -1.797 -0.078 -0R8 C3 C CSP 0 2.505 -1.287 0.118 -0R8 N3 N NRD6 0 -1.141 -4.167 -1.315 -0R8 C4 C CR6 0 0.059 -3.620 -1.068 -0R8 C2 C CR6 0 -2.290 -3.576 -0.891 -0R8 O2 O O 0 -3.396 -4.091 -1.124 -0R8 N4 N NH2 0 1.141 -4.272 -1.524 -0R8 "O4'" O O2 0 -3.449 -0.355 -0.166 -0R8 "C4'" C CH1 0 -3.712 0.543 0.934 -0R8 "C3'" C CH2 0 -3.263 -0.209 2.160 -0R8 "C2'" C CH2 0 -3.591 -1.647 1.816 -0R8 "C5'" C CH2 0 -3.000 1.848 0.691 -0R8 C01 C CR6 0 3.781 -0.649 0.291 -0R8 C02 C CR16 0 3.865 0.667 0.750 -0R8 C03 C CR16 0 5.094 1.282 0.916 -0R8 C04 C CR6 0 6.278 0.600 0.628 -0R8 C05 C CR16 0 6.194 -0.716 0.168 -0R8 C C CR16 0 4.965 -1.331 0.002 -0R8 C7 C CSP 0 7.558 1.240 0.801 -0R8 C8 C CSP 0 8.608 1.761 0.902 -0R8 OP3 O OP -1 -3.595 4.218 -2.295 -0R8 "H1'" H H 0 -4.258 -2.152 -0.073 -0R8 H6 H H 0 -0.980 -0.981 0.563 -0R8 H41 H H 0 1.303 -5.091 -1.255 -0R8 H42 H H 0 1.683 -3.878 -2.090 -0R8 H7 H H 0 -4.676 0.709 0.993 -0R8 "H3'" H H 0 -3.750 0.077 2.949 -0R8 "H3''" H H 0 -2.312 -0.098 2.317 -0R8 "H2'" H H 0 -2.953 -2.267 2.251 -0R8 "H2''" H H 0 -4.509 -1.878 2.107 -0R8 "H5'" H H 0 -3.150 2.454 1.458 -0R8 "H5''" H H 0 -2.029 1.684 0.606 -0R8 H14 H H 0 3.077 1.143 0.949 -0R8 H15 H H 0 5.132 2.170 1.227 -0R8 H16 H H 0 6.982 -1.192 -0.031 -0R8 H17 H H 0 4.927 -2.219 -0.308 -0R8 H18 H H 0 9.445 2.175 1.015 +0R8 "O5'" O5' O O2 0 -3.198 2.546 -0.289 +0R8 P P P P 0 -2.411 3.914 -0.662 +0R8 OP1 OP1 O O 0 -2.734 4.915 0.438 +0R8 OP2 OP2 O OP -1 -0.931 3.567 -0.725 +0R8 "C1'" C1' C CH1 0 -3.507 -1.647 0.177 +0R8 N1 N1 N NH0 0 -2.226 -2.380 -0.103 +0R8 C6 C6 C CR16 0 -1.013 -1.769 -0.001 +0R8 C5 C5 C CR6 0 0.150 -2.433 -0.251 +0R8 C1 C1 C CSP 0 1.429 -1.789 -0.149 +0R8 C3 C3 C CSP 0 2.487 -1.240 -0.061 +0R8 N3 N3 N N20 0 -1.161 -4.412 -0.721 +0R8 C4 C4 C CR6 0 0.034 -3.819 -0.627 +0R8 C2 C2 C CR6 0 -2.302 -3.731 -0.467 +0R8 O2 O2 O O 0 -3.408 -4.282 -0.552 +0R8 N4 N4 N NH2 0 1.105 -4.566 -0.895 +0R8 "O4'" O4' O O2 0 -3.353 -0.273 -0.149 +0R8 "C4'" C4' C CH1 0 -3.752 0.565 0.966 +0R8 "C3'" C3' C CH2 0 -3.591 -0.318 2.180 +0R8 "C2'" C2' C CH2 0 -3.911 -1.716 1.648 +0R8 "C5'" C5' C CH2 0 -2.936 1.827 0.937 +0R8 C01 C01 C CR6 0 3.754 -0.572 0.045 +0R8 C02 C02 C CR16 0 3.817 0.804 0.266 +0R8 C03 C03 C CR16 0 5.033 1.445 0.369 +0R8 C04 C04 C CR6 0 6.226 0.732 0.253 +0R8 C05 C05 C CR16 0 6.164 -0.644 0.032 +0R8 C C C CR16 0 4.947 -1.286 -0.070 +0R8 C7 C7 C CSP 0 7.499 1.404 0.360 +0R8 C8 C8 C CSP 0 8.535 1.951 0.447 +0R8 OP3 OP3 O OP -1 -2.963 4.344 -2.012 +0R8 "H1'" H1' H H 0 -4.235 -2.021 -0.382 +0R8 H6 H6 H H 0 -0.981 -0.866 0.249 +0R8 H41 H41 H H 0 1.001 -5.407 -1.121 +0R8 H42 H42 H H 0 1.917 -4.249 -0.855 +0R8 H7 H7 H H 0 -4.697 0.804 0.864 +0R8 "H3'" H3' H H 0 -4.211 -0.068 2.883 +0R8 "H3''" H3'' H H 0 -2.687 -0.286 2.532 +0R8 "H2'" H2' H H 0 -4.876 -1.916 1.745 +0R8 "H2''" H2'' H H 0 -3.388 -2.403 2.132 +0R8 "H5'" H5' H H 0 -1.972 1.601 0.994 +0R8 "H5''" H5'' H H 0 -3.172 2.394 1.716 +0R8 H14 H14 H H 0 3.019 1.301 0.347 +0R8 H15 H15 H H 0 5.058 2.377 0.518 +0R8 H16 H16 H H 0 6.962 -1.141 -0.049 +0R8 H17 H17 H H 0 4.923 -2.217 -0.220 +0R8 H18 H18 H H 0 9.367 2.389 0.518 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0R8 "O5'" O(CC[5]HH)(PO3) +0R8 P P(OC)(O)3 +0R8 OP1 O(PO3) +0R8 OP2 O(PO3) +0R8 "C1'" C[5](N[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(H){1|C<3>,1|C<4>,1|N<2>,1|O<1>,4|H<1>} +0R8 N1 N[6a](C[5]C[5]O[5]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<2>,1|C<3>,2|C<4>,2|H<1>} +0R8 C6 C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,1|O<2>} +0R8 C5 C[6a](C[6a]N[6a]H)(C[6a]N[6a]N)(CC){1|C<3>,1|C<4>} +0R8 C1 C(C[6a]C[6a]2)(CC[6a]) +0R8 C3 C(C[6a]C[6a]2)(CC[6a]) +0R8 N3 N[6a](C[6a]C[6a]N)(C[6a]N[6a]O){1|C<2>,1|C<3>,1|C<4>} +0R8 C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|H<1>,1|N<3>,1|O<1>} +0R8 C2 C[6a](N[6a]C[6a]C[5])(N[6a]C[6a])(O){1|C<3>,1|C<4>,1|N<3>,1|O<2>,2|H<1>} +0R8 O2 O(C[6a]N[6a]2) +0R8 N4 N(C[6a]C[6a]N[6a])(H)2 +0R8 "O4'" O[5](C[5]N[6a]C[5]H)(C[5]C[5]CH){2|C<3>,4|H<1>} +0R8 "C4'" C[5](C[5]C[5]HH)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>} +0R8 "C3'" C[5](C[5]C[5]HH)(C[5]O[5]CH)(H)2{1|H<1>,1|N<3>} +0R8 "C2'" C[5](C[5]N[6a]O[5]H)(C[5]C[5]HH)(H)2{1|C<4>,1|H<1>,2|C<3>} +0R8 "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +0R8 C01 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +0R8 C02 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +0R8 C03 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +0R8 C04 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +0R8 C05 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +0R8 C C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +0R8 C7 C(C[6a]C[6a]2)(CH) +0R8 C8 C(CC[6a])(H) +0R8 OP3 O(PO3) +0R8 "H1'" H(C[5]N[6a]C[5]O[5]) +0R8 H6 H(C[6a]C[6a]N[6a]) +0R8 H41 H(NC[6a]H) +0R8 H42 H(NC[6a]H) +0R8 H7 H(C[5]C[5]O[5]C) +0R8 "H3'" H(C[5]C[5]2H) +0R8 "H3''" H(C[5]C[5]2H) +0R8 "H2'" H(C[5]C[5]2H) +0R8 "H2''" H(C[5]C[5]2H) +0R8 "H5'" H(CC[5]HO) +0R8 "H5''" H(CC[5]HO) +0R8 H14 H(C[6a]C[6a]2) +0R8 H15 H(C[6a]C[6a]2) +0R8 H16 H(C[6a]C[6a]2) +0R8 H17 H(C[6a]C[6a]2) +0R8 H18 H(CC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0R8 P OP2 SINGLE n 1.517 0.0192 1.517 0.0192 -0R8 "C4'" "C5'" SINGLE n 1.506 0.0164 1.506 0.0164 -0R8 "O5'" "C5'" SINGLE n 1.450 0.0166 1.450 0.0166 -0R8 "C4'" "C3'" SINGLE n 1.508 0.0100 1.508 0.0100 -0R8 "O4'" "C4'" SINGLE n 1.446 0.0108 1.446 0.0108 -0R8 "C3'" "C2'" SINGLE n 1.513 0.0200 1.513 0.0200 -0R8 "C1'" "C2'" SINGLE n 1.522 0.0100 1.522 0.0100 -0R8 "O5'" P SINGLE n 1.614 0.0178 1.614 0.0178 -0R8 P OP1 DOUBLE n 1.517 0.0192 1.517 0.0192 -0R8 "C1'" "O4'" SINGLE n 1.419 0.0100 1.419 0.0100 -0R8 "C1'" N1 SINGLE n 1.480 0.0115 1.480 0.0115 -0R8 N1 C6 SINGLE y 1.365 0.0100 1.365 0.0100 -0R8 N1 C2 SINGLE y 1.395 0.0100 1.395 0.0100 -0R8 C2 O2 DOUBLE n 1.241 0.0100 1.241 0.0100 -0R8 C6 C5 DOUBLE y 1.385 0.0118 1.385 0.0118 -0R8 N3 C2 SINGLE y 1.353 0.0117 1.353 0.0117 -0R8 C5 C1 SINGLE n 1.436 0.0100 1.436 0.0100 -0R8 C5 C4 SINGLE y 1.422 0.0200 1.422 0.0200 -0R8 N3 C4 DOUBLE y 1.339 0.0100 1.339 0.0100 -0R8 C1 C3 TRIPLE n 1.196 0.0181 1.196 0.0181 -0R8 C4 N4 SINGLE n 1.343 0.0100 1.343 0.0100 -0R8 C3 C01 SINGLE n 1.437 0.0100 1.437 0.0100 -0R8 C01 C02 DOUBLE y 1.393 0.0100 1.393 0.0100 -0R8 C02 C03 SINGLE y 1.381 0.0100 1.381 0.0100 -0R8 C01 C SINGLE y 1.393 0.0100 1.393 0.0100 -0R8 C03 C04 DOUBLE y 1.393 0.0100 1.393 0.0100 -0R8 C05 C DOUBLE y 1.381 0.0100 1.381 0.0100 -0R8 C04 C05 SINGLE y 1.393 0.0100 1.393 0.0100 -0R8 C04 C7 SINGLE n 1.441 0.0159 1.441 0.0159 -0R8 C7 C8 TRIPLE n 1.177 0.0147 1.177 0.0147 -0R8 P OP3 SINGLE n 1.517 0.0192 1.517 0.0192 -0R8 "C1'" "H1'" SINGLE n 1.089 0.0100 0.990 0.0200 -0R8 C6 H6 SINGLE n 1.082 0.0130 0.935 0.0116 -0R8 N4 H41 SINGLE n 1.016 0.0100 0.877 0.0200 -0R8 N4 H42 SINGLE n 1.016 0.0100 0.877 0.0200 -0R8 "C4'" H7 SINGLE n 1.089 0.0100 0.980 0.0100 -0R8 "C3'" "H3'" SINGLE n 1.089 0.0100 0.970 0.0100 -0R8 "C3'" "H3''" SINGLE n 1.089 0.0100 0.970 0.0100 -0R8 "C2'" "H2'" SINGLE n 1.089 0.0100 0.990 0.0100 -0R8 "C2'" "H2''" SINGLE n 1.089 0.0100 0.990 0.0100 -0R8 "C5'" "H5'" SINGLE n 1.089 0.0100 0.989 0.0200 -0R8 "C5'" "H5''" SINGLE n 1.089 0.0100 0.989 0.0200 -0R8 C02 H14 SINGLE n 1.082 0.0130 0.942 0.0123 -0R8 C03 H15 SINGLE n 1.082 0.0130 0.942 0.0123 -0R8 C05 H16 SINGLE n 1.082 0.0130 0.942 0.0123 -0R8 C H17 SINGLE n 1.082 0.0130 0.942 0.0123 -0R8 C8 H18 SINGLE n 1.048 0.0100 0.940 0.0200 +0R8 P OP2 SINGLE n 1.521 0.0200 1.521 0.0200 +0R8 "C4'" "C5'" SINGLE n 1.500 0.0116 1.500 0.0116 +0R8 "O5'" "C5'" SINGLE n 1.444 0.0118 1.444 0.0118 +0R8 "C4'" "C3'" SINGLE n 1.508 0.0100 1.508 0.0100 +0R8 "O4'" "C4'" SINGLE n 1.451 0.0100 1.451 0.0100 +0R8 "C3'" "C2'" SINGLE n 1.526 0.0168 1.526 0.0168 +0R8 "C1'" "C2'" SINGLE n 1.522 0.0100 1.522 0.0100 +0R8 "O5'" P SINGLE n 1.621 0.0100 1.621 0.0100 +0R8 P OP1 DOUBLE n 1.521 0.0200 1.521 0.0200 +0R8 "C1'" "O4'" SINGLE n 1.418 0.0101 1.418 0.0101 +0R8 "C1'" N1 SINGLE n 1.478 0.0148 1.478 0.0148 +0R8 N1 C6 SINGLE y 1.357 0.0100 1.357 0.0100 +0R8 N1 C2 SINGLE y 1.396 0.0100 1.396 0.0100 +0R8 C2 O2 DOUBLE n 1.238 0.0116 1.238 0.0116 +0R8 C6 C5 DOUBLE y 1.363 0.0100 1.363 0.0100 +0R8 N3 C2 SINGLE y 1.353 0.0100 1.353 0.0100 +0R8 C5 C1 SINGLE n 1.434 0.0124 1.434 0.0124 +0R8 C5 C4 SINGLE y 1.439 0.0100 1.439 0.0100 +0R8 N3 C4 DOUBLE y 1.338 0.0100 1.338 0.0100 +0R8 C1 C3 TRIPLE n 1.196 0.0158 1.196 0.0158 +0R8 C4 N4 SINGLE n 1.329 0.0100 1.329 0.0100 +0R8 C3 C01 SINGLE n 1.436 0.0111 1.436 0.0111 +0R8 C01 C02 DOUBLE y 1.395 0.0119 1.395 0.0119 +0R8 C02 C03 SINGLE y 1.379 0.0100 1.379 0.0100 +0R8 C01 C SINGLE y 1.395 0.0119 1.395 0.0119 +0R8 C03 C04 DOUBLE y 1.395 0.0119 1.395 0.0119 +0R8 C05 C DOUBLE y 1.379 0.0100 1.379 0.0100 +0R8 C04 C05 SINGLE y 1.395 0.0119 1.395 0.0119 +0R8 C04 C7 SINGLE n 1.443 0.0177 1.443 0.0177 +0R8 C7 C8 TRIPLE n 1.175 0.0200 1.175 0.0200 +0R8 P OP3 SINGLE n 1.521 0.0200 1.521 0.0200 +0R8 "C1'" "H1'" SINGLE n 1.092 0.0100 0.992 0.0200 +0R8 C6 H6 SINGLE n 1.085 0.0150 0.938 0.0115 +0R8 N4 H41 SINGLE n 1.013 0.0120 0.875 0.0200 +0R8 N4 H42 SINGLE n 1.013 0.0120 0.875 0.0200 +0R8 "C4'" H7 SINGLE n 1.092 0.0100 0.980 0.0100 +0R8 "C3'" "H3'" SINGLE n 1.092 0.0100 0.970 0.0100 +0R8 "C3'" "H3''" SINGLE n 1.092 0.0100 0.970 0.0100 +0R8 "C2'" "H2'" SINGLE n 1.092 0.0100 0.990 0.0100 +0R8 "C2'" "H2''" SINGLE n 1.092 0.0100 0.990 0.0100 +0R8 "C5'" "H5'" SINGLE n 1.092 0.0100 0.991 0.0200 +0R8 "C5'" "H5''" SINGLE n 1.092 0.0100 0.991 0.0200 +0R8 C02 H14 SINGLE n 1.085 0.0150 0.944 0.0157 +0R8 C03 H15 SINGLE n 1.085 0.0150 0.944 0.0157 +0R8 C05 H16 SINGLE n 1.085 0.0150 0.944 0.0157 +0R8 C H17 SINGLE n 1.085 0.0150 0.944 0.0157 +0R8 C8 H18 SINGLE n 1.044 0.0220 0.943 0.0200 loop_ _chem_comp_angle.comp_id @@ -130,85 +181,85 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0R8 "C5'" "O5'" P 118.783 1.50 -0R8 OP2 P "O5'" 105.808 2.07 -0R8 OP2 P OP1 112.864 1.69 -0R8 OP2 P OP3 112.864 1.69 -0R8 "O5'" P OP1 105.808 2.07 -0R8 "O5'" P OP3 105.808 2.07 -0R8 OP1 P OP3 112.864 1.69 -0R8 "C2'" "C1'" "O4'" 106.460 1.50 -0R8 "C2'" "C1'" N1 114.096 1.50 -0R8 "C2'" "C1'" "H1'" 109.512 1.50 -0R8 "O4'" "C1'" N1 107.584 1.50 -0R8 "O4'" "C1'" "H1'" 109.550 1.50 -0R8 N1 "C1'" "H1'" 109.342 1.50 -0R8 "C1'" N1 C6 120.288 1.50 -0R8 "C1'" N1 C2 119.022 1.50 -0R8 C6 N1 C2 120.690 1.50 -0R8 N1 C6 C5 119.651 3.00 -0R8 N1 C6 H6 119.252 1.56 -0R8 C5 C6 H6 121.097 1.50 -0R8 C6 C5 C1 120.514 1.50 -0R8 C6 C5 C4 119.272 1.50 -0R8 C1 C5 C4 120.214 1.50 -0R8 C5 C1 C3 180.000 3.00 -0R8 C1 C3 C01 177.489 1.61 -0R8 C2 N3 C4 120.362 1.50 -0R8 C5 C4 N3 121.136 1.50 -0R8 C5 C4 N4 121.549 1.50 -0R8 N3 C4 N4 117.315 1.55 -0R8 N1 C2 O2 118.729 1.50 -0R8 N1 C2 N3 118.889 1.50 -0R8 O2 C2 N3 122.382 1.50 -0R8 C4 N4 H41 119.860 1.50 -0R8 C4 N4 H42 119.860 1.50 -0R8 H41 N4 H42 120.280 1.85 -0R8 "C4'" "O4'" "C1'" 109.375 1.70 -0R8 "C5'" "C4'" "C3'" 114.954 1.91 -0R8 "C5'" "C4'" "O4'" 109.123 1.50 -0R8 "C5'" "C4'" H7 108.962 1.72 -0R8 "C3'" "C4'" "O4'" 105.070 1.50 -0R8 "C3'" "C4'" H7 109.048 1.50 -0R8 "O4'" "C4'" H7 109.115 1.50 -0R8 "C4'" "C3'" "C2'" 102.756 1.50 -0R8 "C4'" "C3'" "H3'" 111.363 1.50 -0R8 "C4'" "C3'" "H3''" 111.363 1.50 -0R8 "C2'" "C3'" "H3'" 110.839 1.50 -0R8 "C2'" "C3'" "H3''" 110.839 1.50 -0R8 "H3'" "C3'" "H3''" 109.038 1.50 -0R8 "C3'" "C2'" "C1'" 102.621 1.50 -0R8 "C3'" "C2'" "H2'" 110.839 1.50 -0R8 "C3'" "C2'" "H2''" 110.839 1.50 -0R8 "C1'" "C2'" "H2'" 111.278 1.50 -0R8 "C1'" "C2'" "H2''" 111.278 1.50 -0R8 "H2'" "C2'" "H2''" 108.877 1.50 -0R8 "C4'" "C5'" "O5'" 109.510 1.50 -0R8 "C4'" "C5'" "H5'" 109.496 1.62 -0R8 "C4'" "C5'" "H5''" 109.496 1.62 -0R8 "O5'" "C5'" "H5'" 109.845 1.50 -0R8 "O5'" "C5'" "H5''" 109.845 1.50 -0R8 "H5'" "C5'" "H5''" 108.472 1.50 -0R8 C3 C01 C02 120.740 1.50 -0R8 C3 C01 C 120.740 1.50 -0R8 C02 C01 C 118.519 1.50 -0R8 C01 C02 C03 120.743 1.50 -0R8 C01 C02 H14 119.678 1.50 -0R8 C03 C02 H14 119.576 1.50 -0R8 C02 C03 C04 120.743 1.50 -0R8 C02 C03 H15 119.576 1.50 -0R8 C04 C03 H15 119.678 1.50 -0R8 C03 C04 C05 118.519 1.50 -0R8 C03 C04 C7 120.740 1.50 -0R8 C05 C04 C7 120.740 1.50 -0R8 C C05 C04 120.743 1.50 -0R8 C C05 H16 119.576 1.50 -0R8 C04 C05 H16 119.678 1.50 -0R8 C01 C C05 120.743 1.50 -0R8 C01 C H17 119.678 1.50 -0R8 C05 C H17 119.576 1.50 -0R8 C04 C7 C8 178.059 1.50 -0R8 C7 C8 H18 178.126 3.00 +0R8 "C5'" "O5'" P 120.200 3.00 +0R8 OP2 P "O5'" 105.989 3.00 +0R8 OP2 P OP1 112.951 3.00 +0R8 OP2 P OP3 112.951 3.00 +0R8 "O5'" P OP1 105.989 3.00 +0R8 "O5'" P OP3 105.989 3.00 +0R8 OP1 P OP3 112.951 3.00 +0R8 "C2'" "C1'" "O4'" 106.393 1.50 +0R8 "C2'" "C1'" N1 112.117 1.50 +0R8 "C2'" "C1'" "H1'" 109.865 1.50 +0R8 "O4'" "C1'" N1 107.769 1.50 +0R8 "O4'" "C1'" "H1'" 109.467 1.50 +0R8 N1 "C1'" "H1'" 109.124 1.71 +0R8 "C1'" N1 C6 120.724 1.69 +0R8 "C1'" N1 C2 118.359 2.04 +0R8 C6 N1 C2 120.917 1.50 +0R8 N1 C6 C5 121.155 1.50 +0R8 N1 C6 H6 118.753 1.83 +0R8 C5 C6 H6 120.092 1.50 +0R8 C6 C5 C1 122.744 1.50 +0R8 C6 C5 C4 116.756 1.50 +0R8 C1 C5 C4 120.497 1.50 +0R8 C5 C1 C3 180.000 3.00 +0R8 C1 C3 C01 180.000 3.00 +0R8 C2 N3 C4 120.392 1.50 +0R8 C5 C4 N3 121.868 1.50 +0R8 C5 C4 N4 120.629 1.50 +0R8 N3 C4 N4 117.503 1.54 +0R8 N1 C2 O2 118.855 2.14 +0R8 N1 C2 N3 118.911 1.50 +0R8 O2 C2 N3 122.233 1.50 +0R8 C4 N4 H41 119.897 3.00 +0R8 C4 N4 H42 119.897 3.00 +0R8 H41 N4 H42 120.206 3.00 +0R8 "C4'" "O4'" "C1'" 109.626 2.34 +0R8 "C5'" "C4'" "C3'" 114.825 3.00 +0R8 "C5'" "C4'" "O4'" 109.156 1.74 +0R8 "C5'" "C4'" H7 108.969 1.76 +0R8 "C3'" "C4'" "O4'" 105.096 1.50 +0R8 "C3'" "C4'" H7 109.190 1.50 +0R8 "O4'" "C4'" H7 109.056 2.47 +0R8 "C4'" "C3'" "C2'" 102.797 1.50 +0R8 "C4'" "C3'" "H3'" 111.421 1.50 +0R8 "C4'" "C3'" "H3''" 111.421 1.50 +0R8 "C2'" "C3'" "H3'" 110.791 1.50 +0R8 "C2'" "C3'" "H3''" 110.791 1.50 +0R8 "H3'" "C3'" "H3''" 109.049 1.50 +0R8 "C3'" "C2'" "C1'" 102.340 1.50 +0R8 "C3'" "C2'" "H2'" 110.791 1.50 +0R8 "C3'" "C2'" "H2''" 110.791 1.50 +0R8 "C1'" "C2'" "H2'" 111.306 1.50 +0R8 "C1'" "C2'" "H2''" 111.306 1.50 +0R8 "H2'" "C2'" "H2''" 109.177 1.50 +0R8 "C4'" "C5'" "O5'" 109.482 2.30 +0R8 "C4'" "C5'" "H5'" 109.493 1.62 +0R8 "C4'" "C5'" "H5''" 109.493 1.62 +0R8 "O5'" "C5'" "H5'" 109.882 1.50 +0R8 "O5'" "C5'" "H5''" 109.882 1.50 +0R8 "H5'" "C5'" "H5''" 108.471 1.50 +0R8 C3 C01 C02 120.696 1.50 +0R8 C3 C01 C 120.701 1.50 +0R8 C02 C01 C 118.609 1.50 +0R8 C01 C02 C03 120.695 1.50 +0R8 C01 C02 H14 119.697 1.50 +0R8 C03 C02 H14 119.608 1.50 +0R8 C02 C03 C04 120.695 1.50 +0R8 C02 C03 H15 119.608 1.50 +0R8 C04 C03 H15 119.697 1.50 +0R8 C03 C04 C05 118.609 1.50 +0R8 C03 C04 C7 120.696 1.50 +0R8 C05 C04 C7 120.696 1.50 +0R8 C C05 C04 120.695 1.50 +0R8 C C05 H16 119.608 1.50 +0R8 C04 C05 H16 119.697 1.50 +0R8 C01 C C05 120.695 1.50 +0R8 C01 C H17 119.697 1.50 +0R8 C05 C H17 119.608 1.50 +0R8 C04 C7 C8 180.000 3.00 +0R8 C7 C8 H18 180.000 3.00 loop_ _chem_comp_tor.comp_id @@ -220,39 +271,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0R8 C2e-chi "O4'" "C1'" N1 C2 210.000 10.000 6 -0R8 C2e-nyu0 "C4'" "O4'" "C1'" "C2'" 340.700 6.300 1 -0R8 C2e-nyu1 "O4'" "C1'" "C2'" "C3'" 32.800 4.900 1 -0R8 C2e-nyu2 "C1'" "C2'" "C3'" "C4'" 326.9 3.600 1 -0R8 C2e-nyu3 "C2'" "C3'" "C4'" "O4'" 22.600 4.500 1 -0R8 C2e-nyu4 "C3'" "C4'" "O4'" "C1'" 357.700 6.100 1 -0R8 C3e-chi "O4'" "C1'" N1 C2 210.000 10.000 6 -0R8 C3e-nyu0 "C4'" "O4'" "C1'" "C2'" 2.8 6.100 1 -0R8 C3e-nyu1 "O4'" "C1'" "C2'" "C3'" 335.00 4.900 1 -0R8 C3e-nyu2 "C1'" "C2'" "C3'" "C4'" 35.9 2.800 1 -0R8 C3e-nyu3 "C2'" "C3'" "C4'" "O4'" 324.700 3.100 1 -0R8 C3e-nyu4 "C3'" "C4'" "O4'" "C1'" 20.500 5.100 1 -0R8 alpha "C5'" "O5'" P OP3 -60.000 10.00 3 -0R8 beta P "O5'" "C5'" "C4'" 180.000 10.00 3 -0R8 gamma "O5'" "C5'" "C4'" "C3'" 180.000 10.00 3 -0R8 const_34 N4 C4 N3 C2 180.000 10.0 2 -0R8 const_36 O2 C2 N3 C4 180.000 10.0 2 -0R8 sp2_sp2_1 C5 C4 N4 H41 180.000 5.0 2 -0R8 const_sp2_sp2_3 C3 C01 C02 C03 180.000 5.0 2 -0R8 const_42 C05 C C01 C3 180.000 10.0 2 -0R8 const_sp2_sp2_5 C01 C02 C03 C04 0.000 5.0 2 -0R8 const_10 C02 C03 C04 C7 180.000 10.0 2 -0R8 const_15 C7 C04 C05 C 180.000 10.0 2 -0R8 other_tor_6 C8 C7 C04 C03 90.000 10.0 1 -0R8 const_17 C01 C C05 C04 0.000 10.0 2 -0R8 other_tor_8 C04 C7 C8 H18 180.000 10.0 1 -0R8 const_40 O2 C2 N1 "C1'" 0.000 10.0 2 -0R8 const_22 C5 C6 N1 "C1'" 180.000 10.0 2 -0R8 const_27 C1 C5 C6 N1 180.000 10.0 2 -0R8 const_32 N4 C4 C5 C1 0.000 10.0 2 -0R8 other_tor_1 C3 C1 C5 C6 90.000 10.0 1 -0R8 other_tor_3 C5 C1 C3 C01 180.000 10.0 1 -0R8 other_tor_4 C1 C3 C01 C02 90.000 10.0 1 +0R8 sp3_sp3_1 "C5'" "O5'" P OP2 -60.000 10.0 3 +0R8 sp3_sp3_2 "C4'" "C5'" "O5'" P 180.000 10.0 3 +0R8 const_0 N4 C4 N3 C2 180.000 0.0 1 +0R8 const_1 O2 C2 N3 C4 180.000 0.0 1 +0R8 sp2_sp2_1 C5 C4 N4 H41 180.000 5.0 2 +0R8 sp3_sp3_3 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 +0R8 sp3_sp3_4 "C2'" "C3'" "C4'" "C5'" 180.000 10.0 3 +0R8 sp3_sp3_5 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +0R8 sp3_sp3_6 "C1'" "C2'" "C3'" "C4'" -60.000 10.0 3 +0R8 const_2 C3 C01 C02 C03 180.000 0.0 1 +0R8 const_3 C05 C C01 C3 180.000 0.0 1 +0R8 const_4 C01 C02 C03 C04 0.000 0.0 1 +0R8 const_5 C02 C03 C04 C7 180.000 0.0 1 +0R8 const_6 C7 C04 C05 C 180.000 0.0 1 +0R8 const_7 C01 C C05 C04 0.000 0.0 1 +0R8 sp3_sp3_7 "C2'" "C1'" "O4'" "C4'" 180.000 10.0 3 +0R8 sp3_sp3_8 "O4'" "C1'" "C2'" "C3'" 60.000 10.0 3 +0R8 sp2_sp3_1 C6 N1 "C1'" "C2'" 150.000 20.0 6 +0R8 const_8 O2 C2 N1 "C1'" 0.000 0.0 1 +0R8 const_9 C5 C6 N1 "C1'" 180.000 0.0 1 +0R8 const_10 C1 C5 C6 N1 180.000 0.0 1 +0R8 const_11 N4 C4 C5 C1 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -262,42 +302,65 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -0R8 chir_1 P "O5'" OP2 OP3 both -0R8 chir_2 "C1'" "O4'" N1 "C2'" negative -0R8 chir_3 "C4'" "O4'" "C5'" "C3'" positive +0R8 chir_1 "C1'" "O4'" N1 "C2'" negative +0R8 chir_2 "C4'" "O4'" "C5'" "C3'" positive +0R8 chir_3 P "O5'" OP2 OP3 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0R8 plan-1 C1 0.020 +0R8 plan-1 C1 0.020 0R8 plan-1 "C1'" 0.020 -0R8 plan-1 C2 0.020 -0R8 plan-1 C4 0.020 -0R8 plan-1 C5 0.020 -0R8 plan-1 C6 0.020 -0R8 plan-1 H6 0.020 -0R8 plan-1 N1 0.020 -0R8 plan-1 N3 0.020 -0R8 plan-1 N4 0.020 -0R8 plan-1 O2 0.020 -0R8 plan-2 C 0.020 -0R8 plan-2 C01 0.020 -0R8 plan-2 C02 0.020 -0R8 plan-2 C03 0.020 -0R8 plan-2 C04 0.020 -0R8 plan-2 C05 0.020 -0R8 plan-2 C3 0.020 -0R8 plan-2 C7 0.020 -0R8 plan-2 H14 0.020 -0R8 plan-2 H15 0.020 -0R8 plan-2 H16 0.020 -0R8 plan-2 H17 0.020 -0R8 plan-3 C4 0.020 -0R8 plan-3 H41 0.020 -0R8 plan-3 H42 0.020 -0R8 plan-3 N4 0.020 +0R8 plan-1 C2 0.020 +0R8 plan-1 C4 0.020 +0R8 plan-1 C5 0.020 +0R8 plan-1 C6 0.020 +0R8 plan-1 H6 0.020 +0R8 plan-1 N1 0.020 +0R8 plan-1 N3 0.020 +0R8 plan-1 N4 0.020 +0R8 plan-1 O2 0.020 +0R8 plan-2 C 0.020 +0R8 plan-2 C01 0.020 +0R8 plan-2 C02 0.020 +0R8 plan-2 C03 0.020 +0R8 plan-2 C04 0.020 +0R8 plan-2 C05 0.020 +0R8 plan-2 C3 0.020 +0R8 plan-2 C7 0.020 +0R8 plan-2 H14 0.020 +0R8 plan-2 H15 0.020 +0R8 plan-2 H16 0.020 +0R8 plan-2 H17 0.020 +0R8 plan-3 C4 0.020 +0R8 plan-3 H41 0.020 +0R8 plan-3 H42 0.020 +0R8 plan-3 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0R8 ring-1 N1 YES +0R8 ring-1 C6 YES +0R8 ring-1 C5 YES +0R8 ring-1 N3 YES +0R8 ring-1 C4 YES +0R8 ring-1 C2 YES +0R8 ring-2 C1' NO +0R8 ring-2 O4' NO +0R8 ring-2 C4' NO +0R8 ring-2 C3' NO +0R8 ring-2 C2' NO +0R8 ring-3 C01 YES +0R8 ring-3 C02 YES +0R8 ring-3 C03 YES +0R8 ring-3 C04 YES +0R8 ring-3 C05 YES +0R8 ring-3 C YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -305,20 +368,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0R8 SMILES ACDLabs 12.01 O=P(O)(O)OCC3OC(N2C(=O)N=C(N)C(C#Cc1ccc(C#C)cc1)=C2)CC3 -0R8 InChI InChI 1.03 InChI=1S/C19H18N3O6P/c1-2-13-3-5-14(6-4-13)7-8-15-11-22(19(23)21-18(15)20)17-10-9-16(28-17)12-27-29(24,25)26/h1,3-6,11,16-17H,9-10,12H2,(H2,20,21,23)(H2,24,25,26)/t16-,17+/m0/s1 -0R8 InChIKey InChI 1.03 IXTAGUCYLSQFGM-DLBZAZTESA-N -0R8 SMILES_CANONICAL CACTVS 3.370 NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[C@H]3CC[C@@H](CO[P](O)(O)=O)O3 -0R8 SMILES CACTVS 3.370 NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[CH]3CC[CH](CO[P](O)(O)=O)O3 -0R8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C#Cc1ccc(cc1)C#CC2=CN(C(=O)N=C2N)[C@H]3CC[C@H](O3)COP(=O)(O)O -0R8 SMILES "OpenEye OEToolkits" 1.7.6 C#Cc1ccc(cc1)C#CC2=CN(C(=O)N=C2N)C3CCC(O3)COP(=O)(O)O +0R8 SMILES ACDLabs 12.01 "O=P(O)(O)OCC3OC(N2C(=O)N=C(N)C(C#Cc1ccc(C#C)cc1)=C2)CC3" +0R8 InChI InChI 1.03 "InChI=1S/C19H18N3O6P/c1-2-13-3-5-14(6-4-13)7-8-15-11-22(19(23)21-18(15)20)17-10-9-16(28-17)12-27-29(24,25)26/h1,3-6,11,16-17H,9-10,12H2,(H2,20,21,23)(H2,24,25,26)/t16-,17+/m0/s1" +0R8 InChIKey InChI 1.03 IXTAGUCYLSQFGM-DLBZAZTESA-N +0R8 SMILES_CANONICAL CACTVS 3.370 "NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[C@H]3CC[C@@H](CO[P](O)(O)=O)O3" +0R8 SMILES CACTVS 3.370 "NC1=NC(=O)N(C=C1C#Cc2ccc(cc2)C#C)[CH]3CC[CH](CO[P](O)(O)=O)O3" +0R8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C#Cc1ccc(cc1)C#CC2=CN(C(=O)N=C2N)[C@H]3CC[C@H](O3)COP(=O)(O)O" +0R8 SMILES "OpenEye OEToolkits" 1.7.6 "C#Cc1ccc(cc1)C#CC2=CN(C(=O)N=C2N)C3CCC(O3)COP(=O)(O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0R8 acedrg 243 "dictionary generator" -0R8 acedrg_database 11 "data source" -0R8 rdkit 2017.03.2 "Chemoinformatics tool" -0R8 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0R8 acedrg 326 "dictionary generator" +0R8 acedrg_database 12 "data source" +0R8 rdkit 2023.03.3 "Chemoinformatics tool" +0R8 servalcat 0.4.120 'optimization tool' diff --git a/0/0RI.cif b/0/0RI.cif index b6fafa276..42a67974e 100644 --- a/0/0RI.cif +++ b/0/0RI.cif @@ -13,161 +13,234 @@ data_comp_0RI loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0RI N3 N NR5 0 -11.156 -1.059 -10.153 -0RI C4 C CR16 0 -10.252 2.293 -11.432 -0RI C6 C CR16 0 -10.988 1.263 -10.864 -0RI C1 C CR16 0 -8.953 2.074 -11.865 -0RI O9 O O 0 -11.097 -1.953 -12.940 -0RI N8 N NT2 0 -6.008 0.457 -11.092 -0RI N N NSP 0 -9.996 0.466 -19.557 -0RI C C CSP 0 -10.399 -0.677 -19.085 -0RI C39 C CR6 0 -10.401 -2.108 -19.006 -0RI C38 C CR16 0 -11.234 -2.748 -18.094 -0RI C34 C CR16 0 -9.575 -2.852 -19.837 -0RI C35 C CR16 0 -9.590 -4.231 -19.746 -0RI C36 C CR16 0 -10.420 -4.870 -18.835 -0RI C37 C CR6 0 -11.263 -4.142 -18.002 -0RI C24 C CH1 0 -12.177 -4.821 -16.983 -0RI N25 N NT1 0 -12.890 -5.990 -17.560 -0RI C26 C CH2 0 -13.966 -5.684 -18.510 -0RI C32 C CH1 0 -15.236 -5.329 -17.793 -0RI C31 C CH2 0 -16.233 -6.394 -17.493 -0RI C33 C CH2 0 -16.529 -5.365 -18.531 -0RI C27 C CR6 0 -11.423 -5.230 -15.721 -0RI C29 C CR16 0 -11.576 -4.499 -14.550 -0RI C23 C CR16 0 -10.555 -6.314 -15.725 -0RI C22 C CR16 0 -9.859 -6.678 -14.579 -0RI C30 C CR6 0 -10.032 -5.940 -13.431 -0RI F11 F F 0 -9.360 -6.279 -12.302 -0RI C16 C CR6 0 -10.884 -4.840 -13.388 -0RI N13 N NH1 0 -11.035 -4.101 -12.179 -0RI C17 C C 0 -11.202 -2.757 -12.020 -0RI C21 C CR5 0 -11.532 -2.274 -10.659 -0RI C20 C CR15 0 -12.252 -2.904 -9.677 -0RI C18 C CR5 0 -12.280 -2.029 -8.588 -0RI C19 C CT 0 -12.918 -2.201 -7.260 -0RI F5 F F 0 -12.032 -2.431 -6.298 -0RI F7 F F 0 -13.606 -1.130 -6.885 -0RI F2 F F 0 -13.769 -3.220 -7.234 -0RI N15 N NRD5 0 -11.621 -0.914 -8.876 -0RI C10 C CR6 0 -10.403 0.013 -10.733 -0RI C12 C CR16 0 -9.111 -0.212 -11.162 -0RI C14 C CR6 0 -8.370 0.815 -11.734 -0RI C28 C CH2 0 -6.957 0.572 -12.205 -0RI H4 H H 0 -10.640 3.148 -11.524 -0RI H6 H H 0 -11.869 1.411 -10.570 -0RI H1 H H 0 -8.461 2.782 -12.250 -0RI H83 H H 0 -5.954 1.346 -10.722 -0RI H81 H H 0 -5.159 0.270 -11.511 -0RI H38 H H 0 -11.793 -2.236 -17.532 -0RI H34 H H 0 -9.009 -2.426 -20.456 -0RI H35 H H 0 -9.034 -4.740 -20.305 -0RI H36 H H 0 -10.416 -5.811 -18.787 -0RI H24 H H 0 -12.853 -4.158 -16.716 -0RI H84 H H 0 -12.336 -6.578 -17.912 -0RI H6M H H 0 -14.124 -6.464 -19.081 -0RI H26 H H 0 -13.700 -4.937 -19.085 -0RI H32 H H 0 -15.151 -4.613 -17.109 -0RI H31 H H 0 -16.035 -7.302 -17.795 -0RI H6N H H 0 -16.717 -6.338 -16.645 -0RI H6O H H 0 -16.512 -5.645 -19.468 -0RI H33 H H 0 -17.194 -4.681 -18.318 -0RI H29 H H 0 -12.158 -3.759 -14.548 -0RI H23 H H 0 -10.441 -6.816 -16.515 -0RI H22 H H 0 -9.277 -7.417 -14.585 -0RI H13 H H 0 -10.999 -4.576 -11.445 -0RI H20 H H 0 -12.641 -3.760 -9.729 -0RI H12 H H 0 -8.727 -1.069 -11.071 -0RI H28 H H 0 -6.902 -0.262 -12.726 -0RI H6L H H 0 -6.648 1.308 -12.781 +0RI N3 N1 N NH0 0 -10.764 -0.848 -10.338 +0RI C4 C1 C CR16 0 -9.705 2.484 -11.546 +0RI C6 C2 C CR16 0 -10.429 1.508 -10.901 +0RI C1 C3 C CR16 0 -8.558 2.168 -12.244 +0RI O9 O1 O O 0 -10.708 -2.072 -13.009 +0RI N8 N2 N N32 0 -5.743 0.095 -12.266 +0RI N N3 N NSP 0 -10.934 0.649 -18.324 +0RI C C4 C CSP 0 -10.837 -0.489 -18.350 +0RI C39 C5 C CR6 0 -10.715 -1.924 -18.381 +0RI C38 C6 C CR16 0 -11.562 -2.700 -17.604 +0RI C34 C7 C CR16 0 -9.758 -2.520 -19.183 +0RI C35 C8 C CR16 0 -9.660 -3.896 -19.198 +0RI C36 C9 C CR16 0 -10.503 -4.670 -18.419 +0RI C37 C10 C CR6 0 -11.480 -4.090 -17.619 +0RI C24 C11 C CH1 0 -12.425 -4.909 -16.736 +0RI N25 N4 N N31 0 -13.105 -6.000 -17.499 +0RI C26 C12 C CH2 0 -14.161 -5.692 -18.472 +0RI C32 C13 C CH1 0 -15.508 -5.561 -17.810 +0RI C31 C14 C CH2 0 -16.413 -6.753 -17.695 +0RI C33 C15 C CH2 0 -16.760 -5.639 -18.632 +0RI C27 C16 C CR6 0 -11.694 -5.459 -15.510 +0RI C29 C17 C CR16 0 -11.618 -4.608 -14.411 +0RI C23 C18 C CR16 0 -11.087 -6.706 -15.420 +0RI C22 C19 C CR16 0 -10.445 -7.109 -14.259 +0RI C30 C20 C CR6 0 -10.407 -6.246 -13.192 +0RI F11 F1 F F 0 -9.782 -6.622 -12.050 +0RI C16 C21 C CR6 0 -11.004 -5.000 -13.222 +0RI N13 N5 N NH1 0 -10.906 -4.134 -12.088 +0RI C17 C22 C C 0 -10.909 -2.771 -12.022 +0RI C21 C23 C CR5 0 -11.195 -2.096 -10.731 +0RI C20 C24 C CR15 0 -11.856 -2.612 -9.652 +0RI C18 C25 C CR5 0 -11.895 -1.656 -8.661 +0RI C19 C26 C CT 0 -12.513 -1.715 -7.317 +0RI F5 F2 F F 0 -11.627 -1.933 -6.354 +0RI F7 F3 F F 0 -13.141 -0.592 -6.990 +0RI F2 F4 F F 0 -13.417 -2.680 -7.209 +0RI N15 N6 N N20 0 -11.263 -0.564 -9.069 +0RI C10 C27 C CR6 0 -10.048 0.182 -11.037 +0RI C12 C28 C CR16 0 -8.866 -0.130 -11.682 +0RI C14 C29 C CR6 0 -8.128 0.851 -12.332 +0RI C28 C30 C CH2 0 -6.875 0.473 -13.086 +0RI H4 H4 H H 0 -9.989 3.381 -11.496 +0RI H6 H6 H H 0 -11.222 1.731 -10.447 +0RI H1 H1 H H 0 -8.065 2.852 -12.669 +0RI H83 H83 H H 0 -5.509 0.792 -11.744 +0RI H81 H81 H H 0 -5.045 -0.109 -12.800 +0RI H38 H38 H H 0 -12.212 -2.284 -17.060 +0RI H34 H34 H H 0 -9.180 -1.996 -19.713 +0RI H35 H35 H H 0 -9.015 -4.310 -19.738 +0RI H36 H36 H H 0 -10.421 -5.610 -18.445 +0RI H24 H24 H H 0 -13.127 -4.297 -16.406 +0RI H84 H84 H H 0 -12.504 -6.490 -17.908 +0RI H6M H6M H H 0 -13.950 -4.856 -18.936 +0RI H26 H26 H H 0 -14.191 -6.404 -19.145 +0RI H32 H32 H H 0 -15.548 -4.909 -17.062 +0RI H31 H31 H H 0 -16.111 -7.600 -18.085 +0RI H6N H6N H H 0 -16.946 -6.845 -16.878 +0RI H6O H6O H H 0 -16.671 -5.806 -19.593 +0RI H33 H33 H H 0 -17.505 -5.051 -18.386 +0RI H29 H29 H H 0 -12.034 -3.766 -14.461 +0RI H23 H23 H H 0 -11.119 -7.295 -16.157 +0RI H22 H22 H H 0 -10.042 -7.954 -14.202 +0RI H13 H13 H H 0 -10.792 -4.549 -11.330 +0RI H20 H20 H H 0 -12.262 -3.470 -9.624 +0RI H12 H12 H H 0 -8.587 -1.025 -11.744 +0RI H28 H28 H H 0 -6.607 1.227 -13.652 +0RI H6L H6L H H 0 -7.087 -0.277 -13.679 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0RI N3 N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>} +0RI C4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<3>} +0RI C6 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +0RI C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +0RI O9 O(CC[5a]N) +0RI N8 N(CC[6a]HH)(H)2 +0RI N N(CC[6a]) +0RI C C(C[6a]C[6a]2)(N) +0RI C39 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|H<1>} +0RI C38 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +0RI C34 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +0RI C35 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|C<4>} +0RI C36 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +0RI C37 C[6a](C[6a]C[6a]H)2(CC[6a]HN){1|C<2>,1|C<3>,1|H<1>} +0RI C24 C(C[6a]C[6a]2)2(NCH)(H) +0RI N25 N(CC[6a]2H)(CC[3]HH)(H) +0RI C26 C(C[3]C[3]2H)(NCH)(H)2 +0RI C32 C[3](C[3]C[3]HH)2(CHHN)(H) +0RI C31 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +0RI C33 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +0RI C27 C[6a](C[6a]C[6a]H)2(CC[6a]HN){1|C<3>,1|H<1>,1|N<3>} +0RI C29 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +0RI C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|H<1>} +0RI C22 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +0RI C30 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(F){1|C<3>,2|H<1>} +0RI F11 F(C[6a]C[6a]2) +0RI C16 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(NCH){1|C<3>,1|C<4>,1|H<1>} +0RI N13 N(C[6a]C[6a]2)(CC[5a]O)(H) +0RI C17 C(C[5a]C[5a]N[5a])(NC[6a]H)(O) +0RI C21 C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CNO){1|C<4>,2|C<3>} +0RI C20 C[5a](C[5a]N[5a]C)2(H){1|C<3>} +0RI C18 C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){2|C<3>} +0RI C19 C(C[5a]C[5a]N[5a])(F)3 +0RI F5 F(CC[5a]FF) +0RI F7 F(CC[5a]FF) +0RI F2 F(CC[5a]FF) +0RI N15 N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>} +0RI C10 C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|C<4>,1|H<1>,4|C<3>} +0RI C12 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|H<1>} +0RI C14 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,1|H<1>,1|N<3>} +0RI C28 C(C[6a]C[6a]2)(NHH)(H)2 +0RI H4 H(C[6a]C[6a]2) +0RI H6 H(C[6a]C[6a]2) +0RI H1 H(C[6a]C[6a]2) +0RI H83 H(NCH) +0RI H81 H(NCH) +0RI H38 H(C[6a]C[6a]2) +0RI H34 H(C[6a]C[6a]2) +0RI H35 H(C[6a]C[6a]2) +0RI H36 H(C[6a]C[6a]2) +0RI H24 H(CC[6a]2N) +0RI H84 H(NCC) +0RI H6M H(CC[3]HN) +0RI H26 H(CC[3]HN) +0RI H32 H(C[3]C[3]2C) +0RI H31 H(C[3]C[3]2H) +0RI H6N H(C[3]C[3]2H) +0RI H6O H(C[3]C[3]2H) +0RI H33 H(C[3]C[3]2H) +0RI H29 H(C[6a]C[6a]2) +0RI H23 H(C[6a]C[6a]2) +0RI H22 H(C[6a]C[6a]2) +0RI H13 H(NC[6a]C) +0RI H20 H(C[5a]C[5a]2) +0RI H12 H(C[6a]C[6a]2) +0RI H28 H(CC[6a]HN) +0RI H6L H(CC[6a]HN) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0RI N C TRIPLE n 1.149 0.0200 1.149 0.0200 -0RI C C39 SINGLE n 1.433 0.0140 1.433 0.0140 -0RI C39 C34 DOUBLE y 1.384 0.0119 1.384 0.0119 -0RI C34 C35 SINGLE y 1.377 0.0109 1.377 0.0109 -0RI C39 C38 SINGLE y 1.389 0.0100 1.389 0.0100 -0RI C35 C36 DOUBLE y 1.383 0.0105 1.383 0.0105 -0RI C38 C37 DOUBLE y 1.393 0.0100 1.393 0.0100 -0RI C36 C37 SINGLE y 1.385 0.0100 1.385 0.0100 -0RI C32 C33 SINGLE n 1.489 0.0100 1.489 0.0100 -0RI C31 C33 SINGLE n 1.491 0.0140 1.491 0.0140 -0RI C37 C24 SINGLE n 1.523 0.0100 1.523 0.0100 +0RI N C TRIPLE n 1.143 0.0104 1.143 0.0104 +0RI C C39 SINGLE n 1.440 0.0100 1.440 0.0100 +0RI C39 C34 DOUBLE y 1.384 0.0100 1.384 0.0100 +0RI C34 C35 SINGLE y 1.380 0.0112 1.380 0.0112 +0RI C39 C38 SINGLE y 1.388 0.0100 1.388 0.0100 +0RI C35 C36 DOUBLE y 1.383 0.0130 1.383 0.0130 +0RI C38 C37 DOUBLE y 1.389 0.0111 1.389 0.0111 +0RI C36 C37 SINGLE y 1.387 0.0100 1.387 0.0100 +0RI C32 C33 SINGLE n 1.498 0.0120 1.498 0.0120 +0RI C31 C33 SINGLE n 1.494 0.0133 1.494 0.0133 +0RI C37 C24 SINGLE n 1.522 0.0100 1.522 0.0100 0RI C26 C32 SINGLE n 1.500 0.0100 1.500 0.0100 -0RI C32 C31 SINGLE n 1.489 0.0100 1.489 0.0100 -0RI N25 C26 SINGLE n 1.465 0.0114 1.465 0.0114 +0RI C32 C31 SINGLE n 1.498 0.0120 1.498 0.0120 +0RI N25 C26 SINGLE n 1.462 0.0100 1.462 0.0100 0RI C24 N25 SINGLE n 1.481 0.0100 1.481 0.0100 -0RI C24 C27 SINGLE n 1.523 0.0100 1.523 0.0100 -0RI C27 C23 SINGLE y 1.385 0.0100 1.385 0.0100 -0RI C23 C22 DOUBLE y 1.386 0.0101 1.386 0.0101 -0RI C27 C29 DOUBLE y 1.385 0.0100 1.385 0.0100 -0RI C22 C30 SINGLE y 1.372 0.0100 1.372 0.0100 -0RI C29 C16 SINGLE y 1.389 0.0100 1.389 0.0100 -0RI C30 C16 DOUBLE y 1.385 0.0129 1.385 0.0129 -0RI C30 F11 SINGLE n 1.357 0.0110 1.357 0.0110 -0RI C16 N13 SINGLE n 1.410 0.0200 1.410 0.0200 -0RI O9 C17 DOUBLE n 1.225 0.0101 1.225 0.0101 -0RI N13 C17 SINGLE n 1.356 0.0119 1.356 0.0119 -0RI C17 C21 SINGLE n 1.473 0.0136 1.473 0.0136 -0RI C4 C1 DOUBLE y 1.380 0.0131 1.380 0.0131 -0RI C4 C6 SINGLE y 1.384 0.0100 1.384 0.0100 -0RI C1 C14 SINGLE y 1.390 0.0100 1.390 0.0100 -0RI N3 C21 SINGLE y 1.364 0.0100 1.364 0.0100 -0RI C21 C20 DOUBLE y 1.372 0.0134 1.372 0.0134 -0RI C6 C10 DOUBLE y 1.383 0.0100 1.383 0.0100 -0RI C14 C28 SINGLE n 1.509 0.0100 1.509 0.0100 -0RI C12 C14 DOUBLE y 1.386 0.0100 1.386 0.0100 -0RI N8 C28 SINGLE n 1.467 0.0144 1.467 0.0144 -0RI C10 C12 SINGLE y 1.376 0.0100 1.376 0.0100 -0RI N3 C10 SINGLE n 1.431 0.0100 1.431 0.0100 -0RI N3 N15 SINGLE y 1.364 0.0100 1.364 0.0100 -0RI C20 C18 SINGLE y 1.401 0.0113 1.401 0.0113 +0RI C24 C27 SINGLE n 1.522 0.0100 1.522 0.0100 +0RI C27 C23 SINGLE y 1.387 0.0100 1.387 0.0100 +0RI C23 C22 DOUBLE y 1.387 0.0108 1.387 0.0108 +0RI C27 C29 DOUBLE y 1.392 0.0100 1.392 0.0100 +0RI C22 C30 SINGLE y 1.373 0.0100 1.373 0.0100 +0RI C29 C16 SINGLE y 1.392 0.0100 1.392 0.0100 +0RI C30 C16 DOUBLE y 1.381 0.0106 1.381 0.0106 +0RI C30 F11 SINGLE n 1.355 0.0120 1.355 0.0120 +0RI C16 N13 SINGLE n 1.410 0.0182 1.410 0.0182 +0RI O9 C17 DOUBLE n 1.226 0.0101 1.226 0.0101 +0RI N13 C17 SINGLE n 1.356 0.0110 1.356 0.0110 +0RI C17 C21 SINGLE n 1.473 0.0135 1.473 0.0135 +0RI C4 C1 DOUBLE y 1.379 0.0116 1.379 0.0116 +0RI C4 C6 SINGLE y 1.375 0.0100 1.375 0.0100 +0RI C1 C14 SINGLE y 1.388 0.0100 1.388 0.0100 +0RI N3 C21 SINGLE y 1.368 0.0100 1.368 0.0100 +0RI C21 C20 DOUBLE y 1.366 0.0100 1.366 0.0100 +0RI C6 C10 DOUBLE y 1.383 0.0100 1.383 0.0100 +0RI C14 C28 SINGLE n 1.507 0.0129 1.507 0.0129 +0RI C12 C14 DOUBLE y 1.389 0.0100 1.389 0.0100 +0RI N8 C28 SINGLE n 1.448 0.0200 1.448 0.0200 +0RI C10 C12 SINGLE y 1.381 0.0100 1.381 0.0100 +0RI N3 C10 SINGLE n 1.428 0.0100 1.428 0.0100 +0RI N3 N15 SINGLE y 1.382 0.0173 1.382 0.0173 +0RI C20 C18 SINGLE y 1.384 0.0154 1.384 0.0154 0RI C18 N15 DOUBLE y 1.328 0.0100 1.328 0.0100 -0RI C18 C19 SINGLE n 1.483 0.0100 1.483 0.0100 -0RI C19 F2 SINGLE n 1.328 0.0174 1.328 0.0174 -0RI C19 F5 SINGLE n 1.328 0.0174 1.328 0.0174 -0RI C19 F7 SINGLE n 1.328 0.0174 1.328 0.0174 -0RI C4 H4 SINGLE n 1.082 0.0130 0.943 0.0185 -0RI C6 H6 SINGLE n 1.082 0.0130 0.941 0.0130 -0RI C1 H1 SINGLE n 1.082 0.0130 0.944 0.0174 -0RI N8 H83 SINGLE n 1.036 0.0160 0.965 0.0200 -0RI N8 H81 SINGLE n 1.036 0.0160 0.965 0.0200 -0RI C38 H38 SINGLE n 1.082 0.0130 0.944 0.0123 -0RI C34 H34 SINGLE n 1.082 0.0130 0.941 0.0168 -0RI C35 H35 SINGLE n 1.082 0.0130 0.938 0.0101 -0RI C36 H36 SINGLE n 1.082 0.0130 0.944 0.0174 -0RI C24 H24 SINGLE n 1.089 0.0100 0.984 0.0171 -0RI N25 H84 SINGLE n 1.036 0.0160 0.882 0.0200 -0RI C26 H6M SINGLE n 1.089 0.0100 0.980 0.0132 -0RI C26 H26 SINGLE n 1.089 0.0100 0.980 0.0132 -0RI C32 H32 SINGLE n 1.089 0.0100 0.994 0.0108 -0RI C31 H31 SINGLE n 1.089 0.0100 0.978 0.0171 -0RI C31 H6N SINGLE n 1.089 0.0100 0.978 0.0171 -0RI C33 H6O SINGLE n 1.089 0.0100 0.978 0.0171 -0RI C33 H33 SINGLE n 1.089 0.0100 0.978 0.0171 -0RI C29 H29 SINGLE n 1.082 0.0130 0.942 0.0139 -0RI C23 H23 SINGLE n 1.082 0.0130 0.943 0.0173 -0RI C22 H22 SINGLE n 1.082 0.0130 0.941 0.0167 -0RI N13 H13 SINGLE n 1.016 0.0100 0.874 0.0200 -0RI C20 H20 SINGLE n 1.082 0.0130 0.941 0.0166 -0RI C12 H12 SINGLE n 1.082 0.0130 0.943 0.0110 -0RI C28 H28 SINGLE n 1.089 0.0100 0.985 0.0198 -0RI C28 H6L SINGLE n 1.089 0.0100 0.985 0.0198 +0RI C18 C19 SINGLE n 1.480 0.0121 1.480 0.0121 +0RI C19 F2 SINGLE n 1.327 0.0200 1.327 0.0200 +0RI C19 F5 SINGLE n 1.327 0.0200 1.327 0.0200 +0RI C19 F7 SINGLE n 1.327 0.0200 1.327 0.0200 +0RI C4 H4 SINGLE n 1.085 0.0150 0.943 0.0184 +0RI C6 H6 SINGLE n 1.085 0.0150 0.941 0.0135 +0RI C1 H1 SINGLE n 1.085 0.0150 0.944 0.0143 +0RI N8 H83 SINGLE n 1.018 0.0520 0.902 0.0200 +0RI N8 H81 SINGLE n 1.018 0.0520 0.902 0.0200 +0RI C38 H38 SINGLE n 1.085 0.0150 0.945 0.0132 +0RI C34 H34 SINGLE n 1.085 0.0150 0.943 0.0163 +0RI C35 H35 SINGLE n 1.085 0.0150 0.938 0.0100 +0RI C36 H36 SINGLE n 1.085 0.0150 0.944 0.0143 +0RI C24 H24 SINGLE n 1.092 0.0100 0.987 0.0111 +0RI N25 H84 SINGLE n 1.018 0.0520 0.874 0.0200 +0RI C26 H6M SINGLE n 1.092 0.0100 0.979 0.0113 +0RI C26 H26 SINGLE n 1.092 0.0100 0.979 0.0113 +0RI C32 H32 SINGLE n 1.092 0.0100 0.993 0.0100 +0RI C31 H31 SINGLE n 1.092 0.0100 0.980 0.0132 +0RI C31 H6N SINGLE n 1.092 0.0100 0.980 0.0132 +0RI C33 H6O SINGLE n 1.092 0.0100 0.980 0.0132 +0RI C33 H33 SINGLE n 1.092 0.0100 0.980 0.0132 +0RI C29 H29 SINGLE n 1.085 0.0150 0.941 0.0133 +0RI C23 H23 SINGLE n 1.085 0.0150 0.944 0.0143 +0RI C22 H22 SINGLE n 1.085 0.0150 0.938 0.0142 +0RI N13 H13 SINGLE n 1.013 0.0120 0.871 0.0200 +0RI C20 H20 SINGLE n 1.085 0.0150 0.949 0.0138 +0RI C12 H12 SINGLE n 1.085 0.0150 0.940 0.0125 +0RI C28 H28 SINGLE n 1.092 0.0100 0.979 0.0183 +0RI C28 H6L SINGLE n 1.092 0.0100 0.979 0.0183 loop_ _chem_comp_angle.comp_id @@ -176,128 +249,128 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0RI C21 N3 C10 130.780 1.50 -0RI C21 N3 N15 109.863 1.50 -0RI C10 N3 N15 119.357 1.50 -0RI C1 C4 C6 120.536 1.50 -0RI C1 C4 H4 119.851 1.50 -0RI C6 C4 H4 119.613 1.50 -0RI C4 C6 C10 119.150 1.50 -0RI C4 C6 H6 120.491 1.50 -0RI C10 C6 H6 120.359 1.50 -0RI C4 C1 C14 120.253 1.50 -0RI C4 C1 H1 119.910 1.50 -0RI C14 C1 H1 119.837 1.50 -0RI C28 N8 H83 104.789 3.00 -0RI C28 N8 H81 104.789 3.00 -0RI H83 N8 H81 107.163 3.00 -0RI N C C39 177.968 1.50 -0RI C C39 C34 120.029 1.50 -0RI C C39 C38 119.569 1.50 -0RI C34 C39 C38 120.402 1.50 -0RI C39 C38 C37 121.130 1.50 -0RI C39 C38 H38 119.713 1.50 -0RI C37 C38 H38 119.157 1.50 -0RI C39 C34 C35 119.121 1.50 -0RI C39 C34 H34 120.680 1.50 -0RI C35 C34 H34 120.199 1.50 -0RI C34 C35 C36 120.031 1.50 -0RI C34 C35 H35 119.985 1.50 -0RI C36 C35 H35 119.985 1.50 -0RI C35 C36 C37 120.709 1.50 -0RI C35 C36 H36 119.699 1.50 -0RI C37 C36 H36 119.592 1.50 -0RI C38 C37 C36 118.608 1.50 -0RI C38 C37 C24 120.709 1.55 -0RI C36 C37 C24 120.683 1.58 -0RI C37 C24 N25 109.164 1.50 -0RI C37 C24 C27 113.162 2.62 -0RI C37 C24 H24 107.307 1.50 -0RI N25 C24 C27 109.164 1.50 -0RI N25 C24 H24 108.364 1.50 -0RI C27 C24 H24 107.307 1.50 -0RI C26 N25 C24 112.615 2.70 -0RI C26 N25 H84 108.898 3.00 -0RI C24 N25 H84 107.563 2.83 -0RI C32 C26 N25 110.674 2.42 -0RI C32 C26 H6M 109.378 1.50 -0RI C32 C26 H26 109.378 1.50 -0RI N25 C26 H6M 109.366 1.50 -0RI N25 C26 H26 109.366 1.50 -0RI H6M C26 H26 108.065 1.50 -0RI C33 C32 C26 119.540 1.50 -0RI C33 C32 C31 60.105 1.50 -0RI C33 C32 H32 115.657 1.50 -0RI C26 C32 C31 119.540 1.50 -0RI C26 C32 H32 115.124 1.50 -0RI C31 C32 H32 115.657 1.50 -0RI C33 C31 C32 59.948 1.50 -0RI C33 C31 H31 117.759 1.50 -0RI C33 C31 H6N 117.759 1.50 -0RI C32 C31 H31 117.780 1.50 -0RI C32 C31 H6N 117.780 1.50 -0RI H31 C31 H6N 114.868 1.50 -0RI C32 C33 C31 59.948 1.50 -0RI C32 C33 H6O 117.780 1.50 -0RI C32 C33 H33 117.780 1.50 -0RI C31 C33 H6O 117.759 1.50 -0RI C31 C33 H33 117.759 1.50 -0RI H6O C33 H33 114.868 1.50 -0RI C24 C27 C23 120.555 1.58 -0RI C24 C27 C29 120.582 1.55 -0RI C23 C27 C29 118.863 1.50 -0RI C27 C29 C16 120.683 1.50 -0RI C27 C29 H29 119.268 1.50 -0RI C16 C29 H29 120.055 1.50 -0RI C27 C23 C22 121.040 1.50 -0RI C27 C23 H23 119.484 1.50 -0RI C22 C23 H23 119.475 1.50 -0RI C23 C22 C30 119.010 1.50 -0RI C23 C22 H22 120.669 1.50 -0RI C30 C22 H22 120.321 1.50 -0RI C22 C30 C16 121.966 1.82 -0RI C22 C30 F11 119.807 1.50 -0RI C16 C30 F11 118.227 1.50 -0RI C29 C16 C30 118.431 1.50 -0RI C29 C16 N13 120.878 3.00 -0RI C30 C16 N13 120.690 2.30 -0RI C16 N13 C17 127.394 2.35 -0RI C16 N13 H13 116.650 2.05 -0RI C17 N13 H13 115.956 2.04 -0RI O9 C17 N13 123.697 1.50 -0RI O9 C17 C21 120.796 1.84 -0RI N13 C17 C21 115.507 2.50 -0RI C17 C21 N3 123.816 1.63 -0RI C17 C21 C20 129.222 3.00 -0RI N3 C21 C20 106.961 1.50 -0RI C21 C20 C18 106.743 1.50 -0RI C21 C20 H20 126.324 1.50 -0RI C18 C20 H20 126.933 1.50 -0RI C20 C18 N15 110.650 1.50 -0RI C20 C18 C19 129.140 1.50 -0RI N15 C18 C19 120.209 1.50 -0RI C18 C19 F2 112.538 1.50 -0RI C18 C19 F5 112.538 1.50 -0RI C18 C19 F7 112.538 1.50 -0RI F2 C19 F5 106.380 1.50 -0RI F2 C19 F7 106.380 1.50 -0RI F5 C19 F7 106.380 1.50 -0RI N3 N15 C18 105.782 1.50 -0RI C6 C10 C12 121.151 1.50 -0RI C6 C10 N3 119.491 1.50 -0RI C12 C10 N3 119.358 1.50 -0RI C14 C12 C10 120.351 1.50 -0RI C14 C12 H12 119.608 1.50 -0RI C10 C12 H12 120.041 1.50 -0RI C1 C14 C28 120.790 2.59 -0RI C1 C14 C12 118.560 1.50 -0RI C28 C14 C12 120.650 1.50 -0RI C14 C28 N8 112.424 2.20 -0RI C14 C28 H28 110.855 3.00 -0RI C14 C28 H6L 110.855 3.00 -0RI N8 C28 H28 107.542 2.93 -0RI N8 C28 H6L 107.542 2.93 -0RI H28 C28 H6L 107.838 1.50 +0RI C21 N3 C10 130.618 1.50 +0RI C21 N3 N15 109.987 1.50 +0RI C10 N3 N15 119.395 1.50 +0RI C1 C4 C6 120.543 1.50 +0RI C1 C4 H4 119.826 1.50 +0RI C6 C4 H4 119.631 1.50 +0RI C4 C6 C10 119.113 1.50 +0RI C4 C6 H6 120.509 1.50 +0RI C10 C6 H6 120.378 1.50 +0RI C4 C1 C14 120.290 1.50 +0RI C4 C1 H1 119.892 1.50 +0RI C14 C1 H1 119.817 1.50 +0RI C28 N8 H83 109.190 1.50 +0RI C28 N8 H81 109.190 1.50 +0RI H83 N8 H81 108.471 2.31 +0RI N C C39 180.000 3.00 +0RI C C39 C34 119.975 1.50 +0RI C C39 C38 119.498 1.50 +0RI C34 C39 C38 120.527 1.50 +0RI C39 C38 C37 121.028 1.50 +0RI C39 C38 H38 119.962 1.50 +0RI C37 C38 H38 119.009 1.50 +0RI C39 C34 C35 119.058 1.50 +0RI C39 C34 H34 120.685 1.50 +0RI C35 C34 H34 120.256 1.50 +0RI C34 C35 C36 120.167 1.50 +0RI C34 C35 H35 119.916 1.50 +0RI C36 C35 H35 119.916 1.50 +0RI C35 C36 C37 120.712 1.50 +0RI C35 C36 H36 119.639 1.50 +0RI C37 C36 H36 119.640 1.50 +0RI C38 C37 C36 118.516 1.50 +0RI C38 C37 C24 121.142 2.75 +0RI C36 C37 C24 120.342 2.76 +0RI C37 C24 N25 109.197 1.50 +0RI C37 C24 C27 112.198 3.00 +0RI C37 C24 H24 107.412 1.50 +0RI N25 C24 C27 109.197 1.50 +0RI N25 C24 H24 108.340 1.50 +0RI C27 C24 H24 107.412 1.50 +0RI C26 N25 C24 112.451 3.00 +0RI C26 N25 H84 110.323 3.00 +0RI C24 N25 H84 108.878 3.00 +0RI C32 C26 N25 110.671 1.50 +0RI C32 C26 H6M 109.359 1.50 +0RI C32 C26 H26 109.359 1.50 +0RI N25 C26 H6M 109.302 1.50 +0RI N25 C26 H26 109.302 1.50 +0RI H6M C26 H26 107.986 1.50 +0RI C33 C32 C26 119.492 1.50 +0RI C33 C32 C31 60.084 1.50 +0RI C33 C32 H32 115.645 1.50 +0RI C26 C32 C31 119.492 1.50 +0RI C26 C32 H32 115.161 1.50 +0RI C31 C32 H32 115.645 1.50 +0RI C33 C31 C32 59.958 1.50 +0RI C33 C31 H31 117.797 2.46 +0RI C33 C31 H6N 117.797 2.46 +0RI C32 C31 H31 117.779 1.50 +0RI C32 C31 H6N 117.779 1.50 +0RI H31 C31 H6N 114.685 3.00 +0RI C32 C33 C31 59.958 1.50 +0RI C32 C33 H6O 117.779 1.50 +0RI C32 C33 H33 117.779 1.50 +0RI C31 C33 H6O 117.797 2.46 +0RI C31 C33 H33 117.797 2.46 +0RI H6O C33 H33 114.685 3.00 +0RI C24 C27 C23 120.578 2.76 +0RI C24 C27 C29 120.657 3.00 +0RI C23 C27 C29 118.768 1.50 +0RI C27 C29 C16 120.598 1.50 +0RI C27 C29 H29 119.434 1.50 +0RI C16 C29 H29 119.968 1.50 +0RI C27 C23 C22 121.086 1.50 +0RI C27 C23 H23 119.538 1.50 +0RI C22 C23 H23 119.376 1.50 +0RI C23 C22 C30 118.599 1.50 +0RI C23 C22 H22 120.872 1.50 +0RI C30 C22 H22 120.529 1.50 +0RI C22 C30 C16 122.513 1.50 +0RI C22 C30 F11 119.558 1.50 +0RI C16 C30 F11 117.929 1.50 +0RI C29 C16 C30 118.437 1.78 +0RI C29 C16 N13 120.787 3.00 +0RI C30 C16 N13 120.775 3.00 +0RI C16 N13 C17 127.120 3.00 +0RI C16 N13 H13 116.534 3.00 +0RI C17 N13 H13 116.346 3.00 +0RI O9 C17 N13 122.872 1.50 +0RI O9 C17 C21 121.483 3.00 +0RI N13 C17 C21 115.645 3.00 +0RI C17 C21 N3 121.666 3.00 +0RI C17 C21 C20 132.073 3.00 +0RI N3 C21 C20 106.261 1.50 +0RI C21 C20 C18 108.609 3.00 +0RI C21 C20 H20 124.893 1.50 +0RI C18 C20 H20 126.498 1.50 +0RI C20 C18 N15 109.878 1.95 +0RI C20 C18 C19 129.498 1.50 +0RI N15 C18 C19 120.624 1.50 +0RI C18 C19 F2 112.826 2.29 +0RI C18 C19 F5 112.826 2.29 +0RI C18 C19 F7 112.826 2.29 +0RI F2 C19 F5 106.136 3.00 +0RI F2 C19 F7 106.136 3.00 +0RI F5 C19 F7 106.136 3.00 +0RI N3 N15 C18 105.265 1.50 +0RI C6 C10 C12 121.006 1.50 +0RI C6 C10 N3 119.567 1.50 +0RI C12 C10 N3 119.427 1.50 +0RI C14 C12 C10 120.430 1.50 +0RI C14 C12 H12 119.402 1.50 +0RI C10 C12 H12 120.168 1.50 +0RI C1 C14 C28 120.670 3.00 +0RI C1 C14 C12 118.618 1.50 +0RI C28 C14 C12 120.710 2.06 +0RI C14 C28 N8 115.819 3.00 +0RI C14 C28 H28 108.272 1.50 +0RI C14 C28 H6L 108.272 1.50 +0RI N8 C28 H28 108.258 1.50 +0RI N8 C28 H6L 108.258 1.50 +0RI H28 C28 H6L 107.434 1.50 loop_ _chem_comp_tor.comp_id @@ -309,44 +382,43 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0RI const_44 C17 C21 N3 C10 0.000 10.0 2 -0RI sp2_sp3_20 C20 C18 C19 F5 -90.000 10.0 6 -0RI sp2_sp2_16 C12 C10 N3 N15 180.000 5.0 2 -0RI const_61 H34 C34 C35 C36 180.000 10.0 2 -0RI const_65 H35 C35 C36 C37 180.000 10.0 2 -0RI const_70 H36 C36 C37 C24 0.000 10.0 2 -0RI sp2_sp3_3 C38 C37 C24 H24 30.000 10.0 6 -0RI sp3_sp3_47 H24 C24 N25 H84 -60.000 10.0 3 -0RI sp2_sp3_11 C29 C27 C24 N25 90.000 10.0 6 -0RI sp3_sp3_40 H6M C26 N25 H84 180.000 10.0 3 -0RI sp3_sp3_22 H6M C26 C32 C31 60.000 10.0 3 -0RI sp3_sp3_32 H31 C31 C32 C26 180.000 10.0 3 -0RI sp3_sp3_1 C26 C32 C33 C31 60.000 10.0 3 -0RI const_86 H4 C4 C6 H6 0.000 10.0 2 -0RI const_sp2_sp2_1 C14 C1 C4 C6 0.000 5.0 2 -0RI sp2_sp2_2 C29 C16 N13 H13 0.000 5.0 2 -0RI const_22 C22 C23 C27 C24 180.000 10.0 2 -0RI const_39 N13 C16 C29 C27 180.000 10.0 2 -0RI const_25 C30 C22 C23 C27 0.000 10.0 2 -0RI const_30 C23 C22 C30 F11 180.000 10.0 2 -0RI const_36 N13 C16 C30 F11 0.000 10.0 2 -0RI sp2_sp2_4 C30 C16 N13 H13 180.000 5.0 2 -0RI sp2_sp2_10 N13 C17 C21 C20 0.000 5.0 2 -0RI const_84 C1 C4 C6 H6 180.000 10.0 2 -0RI const_46 C18 C20 C21 C17 180.000 10.0 2 -0RI const_17 C12 C10 C6 C4 0.000 10.0 2 -0RI const_51 C19 C18 C20 C21 180.000 10.0 2 -0RI sp2_sp3_22 N15 C18 C19 F2 -30.000 10.0 6 -0RI const_54 C19 C18 N15 N3 180.000 10.0 2 -0RI const_13 C6 C10 C12 C14 0.000 10.0 2 -0RI const_10 C10 C12 C14 C28 180.000 10.0 2 -0RI sp2_sp3_17 C12 C14 C28 N8 90.000 10.0 6 -0RI const_sp2_sp2_6 C4 C1 C14 C28 180.000 5.0 2 -0RI sp3_sp3_52 H28 C28 N8 H81 180.000 10.0 3 -0RI const_75 C37 C38 C39 C34 0.000 10.0 2 -0RI const_58 H34 C34 C39 C 0.000 10.0 2 -0RI const_78 H38 C38 C39 C 0.000 10.0 2 -0RI other_tor_1 N C C39 C34 90.000 10.0 1 +0RI const_0 C17 C21 N3 C10 0.000 0.0 1 +0RI const_1 C18 N15 N3 C10 180.000 0.0 1 +0RI sp2_sp2_1 C6 C10 N3 N15 0.000 5.0 2 +0RI const_2 C39 C34 C35 C36 0.000 0.0 1 +0RI const_3 C34 C35 C36 C37 0.000 0.0 1 +0RI const_4 C35 C36 C37 C24 180.000 0.0 1 +0RI sp2_sp3_1 C38 C37 C24 N25 150.000 20.0 6 +0RI sp3_sp3_1 C27 C24 N25 H84 60.000 10.0 3 +0RI sp2_sp3_2 C23 C27 C24 H24 30.000 20.0 6 +0RI sp3_sp3_2 C32 C26 N25 H84 -60.000 10.0 3 +0RI sp3_sp3_3 N25 C26 C32 C33 -60.000 10.0 3 +0RI sp3_sp3_4 C33 C31 C32 H32 60.000 10.0 3 +0RI sp3_sp3_5 C26 C32 C33 C31 60.000 10.0 3 +0RI const_5 C1 C4 C6 H6 180.000 0.0 1 +0RI const_6 C14 C1 C4 C6 0.000 0.0 1 +0RI const_7 C24 C27 C29 H29 0.000 0.0 1 +0RI const_8 C22 C23 C27 C24 180.000 0.0 1 +0RI const_9 N13 C16 C29 C27 180.000 0.0 1 +0RI const_10 C30 C22 C23 C27 0.000 0.0 1 +0RI const_11 C23 C22 C30 F11 180.000 0.0 1 +0RI const_12 N13 C16 C30 F11 0.000 0.0 1 +0RI sp2_sp2_2 C29 C16 N13 H13 0.000 5.0 2 +0RI sp2_sp2_3 O9 C17 N13 H13 180.000 5.0 2 +0RI sp2_sp2_4 O9 C17 C21 C20 180.000 5.0 2 +0RI const_13 C18 C20 C21 C17 180.000 0.0 1 +0RI const_14 C12 C10 C6 C4 0.000 0.0 1 +0RI const_15 C19 C18 C20 C21 180.000 0.0 1 +0RI sp2_sp3_3 C20 C18 C19 F5 -90.000 20.0 6 +0RI const_16 C19 C18 N15 N3 180.000 0.0 1 +0RI const_17 C6 C10 C12 C14 0.000 0.0 1 +0RI const_18 C10 C12 C14 C28 180.000 0.0 1 +0RI sp2_sp3_4 C1 C14 C28 H6L 30.000 20.0 6 +0RI const_19 C4 C1 C14 C28 180.000 0.0 1 +0RI sp3_sp3_6 C14 C28 N8 H81 -60.000 10.0 3 +0RI const_20 C35 C34 C39 C 180.000 0.0 1 +0RI const_21 C37 C38 C39 C 180.000 0.0 1 +0RI const_22 C24 C37 C38 C39 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -358,7 +430,7 @@ _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign 0RI chir_1 C24 N25 C27 C37 negative 0RI chir_2 C32 C26 C33 C31 both -0RI chir_3 C19 F2 F5 F7 both +0RI chir_3 C19 F2 F5 F7 both 0RI chir_4 N25 C24 C26 H84 both loop_ @@ -374,8 +446,8 @@ _chem_comp_plane_atom.dist_esd 0RI plan-1 C21 0.020 0RI plan-1 H20 0.020 0RI plan-1 N15 0.020 -0RI plan-1 N3 0.020 -0RI plan-2 C 0.020 +0RI plan-1 N3 0.020 +0RI plan-2 C 0.020 0RI plan-2 C24 0.020 0RI plan-2 C34 0.020 0RI plan-2 C35 0.020 @@ -387,18 +459,18 @@ _chem_comp_plane_atom.dist_esd 0RI plan-2 H35 0.020 0RI plan-2 H36 0.020 0RI plan-2 H38 0.020 -0RI plan-3 C1 0.020 +0RI plan-3 C1 0.020 0RI plan-3 C10 0.020 0RI plan-3 C12 0.020 0RI plan-3 C14 0.020 0RI plan-3 C28 0.020 -0RI plan-3 C4 0.020 -0RI plan-3 C6 0.020 -0RI plan-3 H1 0.020 +0RI plan-3 C4 0.020 +0RI plan-3 C6 0.020 +0RI plan-3 H1 0.020 0RI plan-3 H12 0.020 -0RI plan-3 H4 0.020 -0RI plan-3 H6 0.020 -0RI plan-3 N3 0.020 +0RI plan-3 H4 0.020 +0RI plan-3 H6 0.020 +0RI plan-3 N3 0.020 0RI plan-4 C16 0.020 0RI plan-4 C22 0.020 0RI plan-4 C23 0.020 @@ -418,7 +490,39 @@ _chem_comp_plane_atom.dist_esd 0RI plan-6 C17 0.020 0RI plan-6 C21 0.020 0RI plan-6 N13 0.020 -0RI plan-6 O9 0.020 +0RI plan-6 O9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0RI ring-1 N3 YES +0RI ring-1 C21 YES +0RI ring-1 C20 YES +0RI ring-1 C18 YES +0RI ring-1 N15 YES +0RI ring-2 C39 YES +0RI ring-2 C38 YES +0RI ring-2 C34 YES +0RI ring-2 C35 YES +0RI ring-2 C36 YES +0RI ring-2 C37 YES +0RI ring-3 C32 NO +0RI ring-3 C31 NO +0RI ring-3 C33 NO +0RI ring-4 C4 YES +0RI ring-4 C6 YES +0RI ring-4 C1 YES +0RI ring-4 C10 YES +0RI ring-4 C12 YES +0RI ring-4 C14 YES +0RI ring-5 C27 YES +0RI ring-5 C29 YES +0RI ring-5 C23 YES +0RI ring-5 C22 YES +0RI ring-5 C30 YES +0RI ring-5 C16 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -426,20 +530,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0RI SMILES ACDLabs 12.01 N#Cc1cccc(c1)C(NCC1CC1)c1cc(NC(=O)c2cc(nn2c2cccc(CN)c2)C(F)(F)F)c(F)cc1 -0RI InChI InChI 1.03 InChI=1S/C30H26F4N6O/c31-24-10-9-22(28(37-17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-6-2-4-20(12-23)16-36/h1-6,9-14,18,28,37H,7-8,16-17,36H2,(H,38,41)/t28-/m1/s1 -0RI InChIKey InChI 1.03 UXNXMBYCBRBRFD-MUUNZHRXSA-N -0RI SMILES_CANONICAL CACTVS 3.385 NCc1cccc(c1)n2nc(cc2C(=O)Nc3cc(ccc3F)[C@H](NCC4CC4)c5cccc(c5)C#N)C(F)(F)F -0RI SMILES CACTVS 3.385 NCc1cccc(c1)n2nc(cc2C(=O)Nc3cc(ccc3F)[CH](NCC4CC4)c5cccc(c5)C#N)C(F)(F)F -0RI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(cc(c1)n2c(cc(n2)C(F)(F)F)C(=O)Nc3cc(ccc3F)[C@@H](c4cccc(c4)C#N)NCC5CC5)CN -0RI SMILES "OpenEye OEToolkits" 2.0.7 c1cc(cc(c1)n2c(cc(n2)C(F)(F)F)C(=O)Nc3cc(ccc3F)C(c4cccc(c4)C#N)NCC5CC5)CN +0RI SMILES ACDLabs 12.01 "N#Cc1cccc(c1)C(NCC1CC1)c1cc(NC(=O)c2cc(nn2c2cccc(CN)c2)C(F)(F)F)c(F)cc1" +0RI InChI InChI 1.03 "InChI=1S/C30H26F4N6O/c31-24-10-9-22(28(37-17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-6-2-4-20(12-23)16-36/h1-6,9-14,18,28,37H,7-8,16-17,36H2,(H,38,41)/t28-/m1/s1" +0RI InChIKey InChI 1.03 UXNXMBYCBRBRFD-MUUNZHRXSA-N +0RI SMILES_CANONICAL CACTVS 3.385 "NCc1cccc(c1)n2nc(cc2C(=O)Nc3cc(ccc3F)[C@H](NCC4CC4)c5cccc(c5)C#N)C(F)(F)F" +0RI SMILES CACTVS 3.385 "NCc1cccc(c1)n2nc(cc2C(=O)Nc3cc(ccc3F)[CH](NCC4CC4)c5cccc(c5)C#N)C(F)(F)F" +0RI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)n2c(cc(n2)C(F)(F)F)C(=O)Nc3cc(ccc3F)[C@@H](c4cccc(c4)C#N)NCC5CC5)CN" +0RI SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)n2c(cc(n2)C(F)(F)F)C(=O)Nc3cc(ccc3F)C(c4cccc(c4)C#N)NCC5CC5)CN" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0RI acedrg 243 "dictionary generator" -0RI acedrg_database 11 "data source" -0RI rdkit 2017.03.2 "Chemoinformatics tool" -0RI refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0RI acedrg 326 "dictionary generator" +0RI acedrg_database 12 "data source" +0RI rdkit 2023.03.3 "Chemoinformatics tool" +0RI servalcat 0.4.120 'optimization tool' diff --git a/0/0S2.cif b/0/0S2.cif index 1e031f25e..b90504e27 100644 --- a/0/0S2.cif +++ b/0/0S2.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,144 +7,208 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0S2 0S2 "5-(3,3-dimethylbut-1-yn-1-yl)-3-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}thiophene-2-carboxylic acid" NON-POLYMER 57 27 . -# +0S2 0S2 "5-(3,3-dimethylbut-1-yn-1-yl)-3-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}thiophene-2-carboxylic acid" NON-POLYMER 57 27 . + data_comp_0S2 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0S2 C12 C CH3 0 5.869 31.787 75.844 -0S2 C11 C CH1 0 6.867 32.812 76.357 -0S2 C14 C C 0 7.304 35.210 75.658 -0S2 C13 C CH3 0 8.060 32.132 77.003 -0S2 C15 C CH1 0 7.748 36.218 74.609 -0S2 C17 C CH2 0 9.273 36.397 74.637 -0S2 C18 C CH2 0 9.725 37.393 73.571 -0S2 C19 C CH1 0 9.030 38.748 73.715 -0S2 C20 C CH2 0 7.513 38.558 73.715 -0S2 C21 C CH2 0 7.063 37.581 74.795 -0S2 C01 C CSP 0 10.493 31.788 72.054 -0S2 C02 C CR15 0 9.116 32.809 73.940 -0S2 C03 C CR5 0 9.324 32.347 72.646 -0S2 S04 S S2 0 7.941 32.521 71.734 -0S2 C05 C CR5 0 6.998 33.198 72.940 -0S2 C06 C CR5 0 7.771 33.304 74.118 -0S2 N07 N N 0 7.310 33.830 75.354 -0S2 C08 C C 0 5.600 33.565 72.634 -0S2 O09 O O 0 5.137 33.309 71.534 -0S2 O10 O OC -1 4.957 34.141 73.492 -0S2 O16 O O 0 6.960 35.590 76.772 -0S2 C22 C CH3 0 9.478 39.731 72.642 -0S2 C23 C CSP 0 11.505 31.349 71.603 -0S2 C24 C CT 0 12.783 30.820 71.100 -0S2 C25 C CH3 0 13.782 31.972 70.987 -0S2 C26 C CH3 0 13.304 29.774 72.086 -0S2 C27 C CH3 0 12.556 30.180 69.729 -0S2 H1 H H 0 5.446 31.343 76.600 -0S2 H2 H H 0 6.328 31.126 75.298 -0S2 H3 H H 0 5.189 32.233 75.312 -0S2 H4 H H 0 6.405 33.305 77.075 -0S2 H5 H H 0 8.749 32.793 77.190 -0S2 H6 H H 0 8.415 31.456 76.400 -0S2 H7 H H 0 7.782 31.710 77.835 -0S2 H8 H H 0 7.494 35.883 73.713 -0S2 H9 H H 0 9.549 36.720 75.521 -0S2 H10 H H 0 9.709 35.534 74.481 -0S2 H11 H H 0 9.532 37.026 72.685 -0S2 H12 H H 0 10.692 37.520 73.639 -0S2 H13 H H 0 9.286 39.124 74.596 -0S2 H14 H H 0 7.230 38.225 72.840 -0S2 H15 H H 0 7.081 39.423 73.862 -0S2 H16 H H 0 7.288 37.947 75.676 -0S2 H17 H H 0 6.090 37.469 74.750 -0S2 H18 H H 0 9.778 32.798 74.613 -0S2 H20 H H 0 9.021 40.579 72.766 -0S2 H21 H H 0 9.264 39.376 71.764 -0S2 H22 H H 0 10.437 39.871 72.708 -0S2 H23 H H 0 13.884 32.400 71.854 -0S2 H24 H H 0 13.457 32.623 70.342 -0S2 H25 H H 0 14.643 31.628 70.693 -0S2 H26 H H 0 13.294 30.141 72.988 -0S2 H27 H H 0 14.215 29.528 71.849 -0S2 H28 H H 0 12.737 28.984 72.052 -0S2 H29 H H 0 11.739 29.651 69.745 -0S2 H30 H H 0 13.309 29.603 69.511 -0S2 H31 H H 0 12.477 30.875 69.053 +0S2 C12 C12 C CH3 0 5.362 32.208 76.066 +0S2 C11 C11 C CH1 0 6.646 32.972 76.384 +0S2 C14 C14 C C 0 7.849 35.078 75.675 +0S2 C13 C13 C CH3 0 7.694 32.035 76.988 +0S2 C15 C15 C CH1 0 8.061 36.158 74.617 +0S2 C17 C17 C CH2 0 9.566 36.467 74.488 +0S2 C18 C18 C CH2 0 9.840 37.551 73.438 +0S2 C19 C19 C CH1 0 9.020 38.831 73.664 +0S2 C20 C20 C CH2 0 7.525 38.525 73.848 +0S2 C21 C21 C CH2 0 7.258 37.442 74.903 +0S2 C01 C01 C CSP 0 10.450 31.786 72.068 +0S2 C02 C02 C CR15 0 8.990 32.875 73.830 +0S2 C03 C03 C CR5 0 9.219 32.258 72.612 +0S2 S04 S04 S S2 0 7.739 32.086 71.735 +0S2 C05 C05 C CR5 0 6.798 32.821 72.987 +0S2 C06 C06 C CR5 0 7.634 33.249 74.009 +0S2 N07 N07 N NH0 0 7.287 33.838 75.295 +0S2 C08 C08 C C 0 5.338 32.994 72.715 +0S2 O09 O09 O O 0 4.826 32.353 71.764 +0S2 O10 O10 O OC -1 4.732 33.859 73.387 +0S2 O16 O16 O O 0 8.105 35.324 76.863 +0S2 C22 C22 C CH3 0 9.267 39.871 72.577 +0S2 C23 C23 C CSP 0 11.484 31.386 71.610 +0S2 C24 C24 C CT 0 12.752 30.884 71.052 +0S2 C25 C25 C CH3 0 13.738 32.078 70.970 +0S2 C26 C26 C CH3 0 13.291 29.792 72.003 +0S2 C27 C27 C CH3 0 12.463 30.314 69.645 +0S2 H1 H1 H H 0 5.078 31.696 76.844 +0S2 H2 H2 H H 0 5.516 31.604 75.320 +0S2 H3 H3 H H 0 4.662 32.839 75.830 +0S2 H4 H4 H H 0 6.395 33.597 77.108 +0S2 H5 H5 H H 0 8.455 32.557 77.292 +0S2 H6 H6 H H 0 7.990 31.397 76.315 +0S2 H7 H7 H H 0 7.314 31.555 77.745 +0S2 H8 H8 H H 0 7.750 35.805 73.750 +0S2 H9 H9 H H 0 9.914 36.762 75.358 +0S2 H10 H10 H H 0 10.043 35.647 74.236 +0S2 H11 H11 H H 0 10.794 37.775 73.458 +0S2 H12 H12 H H 0 9.639 37.190 72.549 +0S2 H13 H13 H H 0 9.337 39.229 74.511 +0S2 H14 H14 H H 0 7.147 38.234 72.991 +0S2 H15 H15 H H 0 7.060 39.345 74.114 +0S2 H16 H16 H H 0 6.299 37.229 74.911 +0S2 H17 H17 H H 0 7.497 37.786 75.792 +0S2 H18 H18 H H 0 9.679 33.046 74.442 +0S2 H20 H20 H H 0 8.788 40.690 72.789 +0S2 H21 H21 H H 0 8.960 39.532 71.718 +0S2 H22 H22 H H 0 10.218 40.070 72.521 +0S2 H23 H23 H H 0 13.363 32.775 70.403 +0S2 H24 H24 H H 0 14.588 31.782 70.597 +0S2 H25 H25 H H 0 13.887 32.442 71.861 +0S2 H26 H26 H H 0 13.446 30.172 72.886 +0S2 H27 H27 H H 0 14.127 29.431 71.656 +0S2 H28 H28 H H 0 12.638 29.073 72.079 +0S2 H29 H29 H H 0 11.807 29.597 69.710 +0S2 H30 H30 H H 0 13.283 29.965 69.252 +0S2 H31 H31 H H 0 12.106 31.017 69.073 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0S2 C12 C(CCHN)(H)3 +0S2 C11 C(NC[5a]C)(CH3)2(H) +0S2 C14 C(C[6]C[6]2H)(NC[5a]C)(O) +0S2 C13 C(CCHN)(H)3 +0S2 C15 C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>} +0S2 C17 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>} +0S2 C18 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>} +0S2 C19 C[6](C[6]C[6]HH)2(CH3)(H){1|C<4>,4|H<1>} +0S2 C20 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>} +0S2 C21 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>} +0S2 C01 C(C[5a]C[5a]S[5a])(CC) +0S2 C02 C[5a](C[5a]C[5a]N)(C[5a]S[5a]C)(H){1|C<3>} +0S2 C03 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<3>,1|N<3>} +0S2 S04 S[5a](C[5a]C[5a]C)2{1|H<1>,1|N<3>} +0S2 C05 C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){1|C<2>,1|H<1>} +0S2 C06 C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCC){1|C<2>} +0S2 N07 N(C[5a]C[5a]2)(CC[6]O)(CCCH) +0S2 C08 C(C[5a]C[5a]S[5a])(O)2 +0S2 O09 O(CC[5a]O) +0S2 O10 O(CC[5a]O) +0S2 O16 O(CC[6]N) +0S2 C22 C(C[6]C[6]2H)(H)3 +0S2 C23 C(CC[5a])(CC3) +0S2 C24 C(CH3)3(CC) +0S2 C25 C(CC3)(H)3 +0S2 C26 C(CC3)(H)3 +0S2 C27 C(CC3)(H)3 +0S2 H1 H(CCHH) +0S2 H2 H(CCHH) +0S2 H3 H(CCHH) +0S2 H4 H(CCCN) +0S2 H5 H(CCHH) +0S2 H6 H(CCHH) +0S2 H7 H(CCHH) +0S2 H8 H(C[6]C[6]2C) +0S2 H9 H(C[6]C[6]2H) +0S2 H10 H(C[6]C[6]2H) +0S2 H11 H(C[6]C[6]2H) +0S2 H12 H(C[6]C[6]2H) +0S2 H13 H(C[6]C[6]2C) +0S2 H14 H(C[6]C[6]2H) +0S2 H15 H(C[6]C[6]2H) +0S2 H16 H(C[6]C[6]2H) +0S2 H17 H(C[6]C[6]2H) +0S2 H18 H(C[5a]C[5a]2) +0S2 H20 H(CC[6]HH) +0S2 H21 H(CC[6]HH) +0S2 H22 H(CC[6]HH) +0S2 H23 H(CCHH) +0S2 H24 H(CCHH) +0S2 H25 H(CCHH) +0S2 H26 H(CCHH) +0S2 H27 H(CCHH) +0S2 H28 H(CCHH) +0S2 H29 H(CCHH) +0S2 H30 H(CCHH) +0S2 H31 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0S2 C24 C27 SINGLE n 1.528 0.0120 1.528 0.0120 -0S2 C24 C26 SINGLE n 1.528 0.0120 1.528 0.0120 -0S2 C24 C25 SINGLE n 1.528 0.0120 1.528 0.0120 -0S2 C23 C24 SINGLE n 1.470 0.0164 1.470 0.0164 -0S2 C01 C23 TRIPLE n 1.192 0.0100 1.192 0.0100 -0S2 C03 S04 SINGLE y 1.695 0.0200 1.695 0.0200 -0S2 S04 C05 SINGLE y 1.695 0.0200 1.695 0.0200 -0S2 C19 C22 SINGLE n 1.523 0.0100 1.523 0.0100 -0S2 C01 C03 SINGLE n 1.425 0.0114 1.425 0.0114 -0S2 C08 O09 DOUBLE n 1.217 0.0200 1.217 0.0200 -0S2 C02 C03 DOUBLE y 1.378 0.0200 1.378 0.0200 -0S2 C19 C20 SINGLE n 1.527 0.0100 1.527 0.0100 -0S2 C20 C21 SINGLE n 1.524 0.0100 1.524 0.0100 -0S2 C05 C08 SINGLE n 1.463 0.0200 1.463 0.0200 -0S2 C08 O10 SINGLE n 1.217 0.0200 1.217 0.0200 -0S2 C18 C19 SINGLE n 1.527 0.0100 1.527 0.0100 -0S2 C05 C06 DOUBLE y 1.389 0.0200 1.389 0.0200 -0S2 C17 C18 SINGLE n 1.526 0.0100 1.526 0.0100 -0S2 C02 C06 SINGLE y 1.407 0.0200 1.407 0.0200 -0S2 C15 C21 SINGLE n 1.534 0.0100 1.534 0.0100 -0S2 C06 N07 SINGLE n 1.401 0.0200 1.401 0.0200 -0S2 C15 C17 SINGLE n 1.534 0.0100 1.534 0.0100 -0S2 C14 C15 SINGLE n 1.514 0.0100 1.514 0.0100 -0S2 C14 N07 SINGLE n 1.367 0.0200 1.367 0.0200 -0S2 C11 N07 SINGLE n 1.474 0.0159 1.474 0.0159 -0S2 C14 O16 DOUBLE n 1.224 0.0100 1.224 0.0100 -0S2 C12 C11 SINGLE n 1.516 0.0148 1.516 0.0148 -0S2 C11 C13 SINGLE n 1.516 0.0148 1.516 0.0148 -0S2 C12 H1 SINGLE n 1.089 0.0100 0.973 0.0146 -0S2 C12 H2 SINGLE n 1.089 0.0100 0.973 0.0146 -0S2 C12 H3 SINGLE n 1.089 0.0100 0.973 0.0146 -0S2 C11 H4 SINGLE n 1.089 0.0100 0.987 0.0114 -0S2 C13 H5 SINGLE n 1.089 0.0100 0.973 0.0146 -0S2 C13 H6 SINGLE n 1.089 0.0100 0.973 0.0146 -0S2 C13 H7 SINGLE n 1.089 0.0100 0.973 0.0146 -0S2 C15 H8 SINGLE n 1.089 0.0100 0.991 0.0100 -0S2 C17 H9 SINGLE n 1.089 0.0100 0.980 0.0157 -0S2 C17 H10 SINGLE n 1.089 0.0100 0.980 0.0157 -0S2 C18 H11 SINGLE n 1.089 0.0100 0.978 0.0143 -0S2 C18 H12 SINGLE n 1.089 0.0100 0.978 0.0143 -0S2 C19 H13 SINGLE n 1.089 0.0100 0.992 0.0200 -0S2 C20 H14 SINGLE n 1.089 0.0100 0.978 0.0143 -0S2 C20 H15 SINGLE n 1.089 0.0100 0.978 0.0143 -0S2 C21 H16 SINGLE n 1.089 0.0100 0.980 0.0157 -0S2 C21 H17 SINGLE n 1.089 0.0100 0.980 0.0157 -0S2 C02 H18 SINGLE n 1.082 0.0130 0.944 0.0130 -0S2 C22 H20 SINGLE n 1.089 0.0100 0.971 0.0171 -0S2 C22 H21 SINGLE n 1.089 0.0100 0.971 0.0171 -0S2 C22 H22 SINGLE n 1.089 0.0100 0.971 0.0171 -0S2 C25 H23 SINGLE n 1.089 0.0100 0.973 0.0146 -0S2 C25 H24 SINGLE n 1.089 0.0100 0.973 0.0146 -0S2 C25 H25 SINGLE n 1.089 0.0100 0.973 0.0146 -0S2 C26 H26 SINGLE n 1.089 0.0100 0.973 0.0146 -0S2 C26 H27 SINGLE n 1.089 0.0100 0.973 0.0146 -0S2 C26 H28 SINGLE n 1.089 0.0100 0.973 0.0146 -0S2 C27 H29 SINGLE n 1.089 0.0100 0.973 0.0146 -0S2 C27 H30 SINGLE n 1.089 0.0100 0.973 0.0146 -0S2 C27 H31 SINGLE n 1.089 0.0100 0.973 0.0146 +0S2 C24 C27 SINGLE n 1.525 0.0200 1.525 0.0200 +0S2 C24 C26 SINGLE n 1.525 0.0200 1.525 0.0200 +0S2 C24 C25 SINGLE n 1.525 0.0200 1.525 0.0200 +0S2 C23 C24 SINGLE n 1.475 0.0100 1.475 0.0100 +0S2 C01 C23 TRIPLE n 1.200 0.0100 1.200 0.0100 +0S2 C03 S04 SINGLE y 1.735 0.0100 1.735 0.0100 +0S2 S04 C05 SINGLE y 1.736 0.0131 1.736 0.0131 +0S2 C19 C22 SINGLE n 1.501 0.0200 1.501 0.0200 +0S2 C01 C03 SINGLE n 1.427 0.0100 1.427 0.0100 +0S2 C08 O09 DOUBLE n 1.253 0.0200 1.253 0.0200 +0S2 C02 C03 DOUBLE y 1.378 0.0159 1.378 0.0159 +0S2 C19 C20 SINGLE n 1.527 0.0100 1.527 0.0100 +0S2 C20 C21 SINGLE n 1.522 0.0134 1.522 0.0134 +0S2 C05 C08 SINGLE n 1.487 0.0156 1.487 0.0156 +0S2 C08 O10 SINGLE n 1.253 0.0200 1.253 0.0200 +0S2 C18 C19 SINGLE n 1.527 0.0100 1.527 0.0100 +0S2 C05 C06 DOUBLE y 1.380 0.0100 1.380 0.0100 +0S2 C17 C18 SINGLE n 1.527 0.0100 1.527 0.0100 +0S2 C02 C06 SINGLE y 1.379 0.0200 1.379 0.0200 +0S2 C15 C21 SINGLE n 1.534 0.0100 1.534 0.0100 +0S2 C06 N07 SINGLE n 1.406 0.0200 1.406 0.0200 +0S2 C15 C17 SINGLE n 1.534 0.0100 1.534 0.0100 +0S2 C14 C15 SINGLE n 1.517 0.0100 1.517 0.0100 +0S2 C14 N07 SINGLE n 1.364 0.0169 1.364 0.0169 +0S2 C11 N07 SINGLE n 1.487 0.0157 1.487 0.0157 +0S2 C14 O16 DOUBLE n 1.229 0.0152 1.229 0.0152 +0S2 C12 C11 SINGLE n 1.519 0.0122 1.519 0.0122 +0S2 C11 C13 SINGLE n 1.519 0.0122 1.519 0.0122 +0S2 C12 H1 SINGLE n 1.092 0.0100 0.972 0.0148 +0S2 C12 H2 SINGLE n 1.092 0.0100 0.972 0.0148 +0S2 C12 H3 SINGLE n 1.092 0.0100 0.972 0.0148 +0S2 C11 H4 SINGLE n 1.092 0.0100 0.990 0.0154 +0S2 C13 H5 SINGLE n 1.092 0.0100 0.972 0.0148 +0S2 C13 H6 SINGLE n 1.092 0.0100 0.972 0.0148 +0S2 C13 H7 SINGLE n 1.092 0.0100 0.972 0.0148 +0S2 C15 H8 SINGLE n 1.092 0.0100 0.988 0.0200 +0S2 C17 H9 SINGLE n 1.092 0.0100 0.982 0.0158 +0S2 C17 H10 SINGLE n 1.092 0.0100 0.982 0.0158 +0S2 C18 H11 SINGLE n 1.092 0.0100 0.979 0.0138 +0S2 C18 H12 SINGLE n 1.092 0.0100 0.979 0.0138 +0S2 C19 H13 SINGLE n 1.092 0.0100 0.988 0.0135 +0S2 C20 H14 SINGLE n 1.092 0.0100 0.979 0.0138 +0S2 C20 H15 SINGLE n 1.092 0.0100 0.979 0.0138 +0S2 C21 H16 SINGLE n 1.092 0.0100 0.982 0.0158 +0S2 C21 H17 SINGLE n 1.092 0.0100 0.982 0.0158 +0S2 C02 H18 SINGLE n 1.085 0.0150 0.938 0.0115 +0S2 C22 H20 SINGLE n 1.092 0.0100 0.972 0.0143 +0S2 C22 H21 SINGLE n 1.092 0.0100 0.972 0.0143 +0S2 C22 H22 SINGLE n 1.092 0.0100 0.972 0.0143 +0S2 C25 H23 SINGLE n 1.092 0.0100 0.973 0.0153 +0S2 C25 H24 SINGLE n 1.092 0.0100 0.973 0.0153 +0S2 C25 H25 SINGLE n 1.092 0.0100 0.973 0.0153 +0S2 C26 H26 SINGLE n 1.092 0.0100 0.973 0.0153 +0S2 C26 H27 SINGLE n 1.092 0.0100 0.973 0.0153 +0S2 C26 H28 SINGLE n 1.092 0.0100 0.973 0.0153 +0S2 C27 H29 SINGLE n 1.092 0.0100 0.973 0.0153 +0S2 C27 H30 SINGLE n 1.092 0.0100 0.973 0.0153 +0S2 C27 H31 SINGLE n 1.092 0.0100 0.973 0.0153 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -153,114 +216,115 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0S2 C11 C12 H1 109.459 1.50 -0S2 C11 C12 H2 109.459 1.50 -0S2 C11 C12 H3 109.459 1.50 -0S2 H1 C12 H2 109.386 1.50 -0S2 H1 C12 H3 109.386 1.50 -0S2 H2 C12 H3 109.386 1.50 -0S2 N07 C11 C12 112.506 3.00 -0S2 N07 C11 C13 112.506 3.00 -0S2 N07 C11 H4 106.178 1.50 -0S2 C12 C11 C13 111.723 1.50 -0S2 C12 C11 H4 107.403 1.50 -0S2 C13 C11 H4 107.403 1.50 -0S2 C15 C14 N07 117.178 2.43 -0S2 C15 C14 O16 122.070 1.50 -0S2 N07 C14 O16 120.753 1.66 -0S2 C11 C13 H5 109.459 1.50 -0S2 C11 C13 H6 109.459 1.50 -0S2 C11 C13 H7 109.459 1.50 -0S2 H5 C13 H6 109.386 1.50 -0S2 H5 C13 H7 109.386 1.50 -0S2 H6 C13 H7 109.386 1.50 -0S2 C21 C15 C17 110.348 1.50 -0S2 C21 C15 C14 110.678 1.86 -0S2 C21 C15 H8 108.269 1.50 -0S2 C17 C15 C14 110.678 1.86 -0S2 C17 C15 H8 108.269 1.50 -0S2 C14 C15 H8 108.301 1.50 -0S2 C18 C17 C15 110.748 1.50 -0S2 C18 C17 H9 109.256 1.50 -0S2 C18 C17 H10 109.256 1.50 -0S2 C15 C17 H9 109.415 1.50 -0S2 C15 C17 H10 109.415 1.50 -0S2 H9 C17 H10 107.919 1.50 -0S2 C19 C18 C17 111.862 1.50 -0S2 C19 C18 H11 109.212 1.50 -0S2 C19 C18 H12 109.212 1.50 -0S2 C17 C18 H11 109.256 1.50 -0S2 C17 C18 H12 109.256 1.50 -0S2 H11 C18 H12 107.919 1.50 -0S2 C22 C19 C20 112.134 1.50 -0S2 C22 C19 C18 112.134 1.50 -0S2 C22 C19 H13 108.049 1.50 -0S2 C20 C19 C18 109.736 1.50 -0S2 C20 C19 H13 107.936 1.50 -0S2 C18 C19 H13 107.936 1.50 -0S2 C19 C20 C21 111.862 1.50 -0S2 C19 C20 H14 109.212 1.50 -0S2 C19 C20 H15 109.212 1.50 -0S2 C21 C20 H14 109.256 1.50 -0S2 C21 C20 H15 109.256 1.50 -0S2 H14 C20 H15 107.919 1.50 -0S2 C20 C21 C15 110.748 1.50 -0S2 C20 C21 H16 109.256 1.50 -0S2 C20 C21 H17 109.256 1.50 -0S2 C15 C21 H16 109.415 1.50 -0S2 C15 C21 H17 109.415 1.50 -0S2 H16 C21 H17 107.919 1.50 -0S2 C23 C01 C03 177.524 1.50 -0S2 C03 C02 C06 106.892 1.50 -0S2 C03 C02 H18 127.294 2.63 -0S2 C06 C02 H18 125.814 1.50 -0S2 S04 C03 C01 120.901 3.00 -0S2 S04 C03 C02 108.612 3.00 -0S2 C01 C03 C02 130.487 1.50 -0S2 C03 S04 C05 108.612 3.00 -0S2 S04 C05 C08 118.904 3.00 -0S2 S04 C05 C06 108.612 3.00 -0S2 C08 C05 C06 132.485 2.44 -0S2 C05 C06 C02 107.272 1.62 -0S2 C05 C06 N07 126.364 2.73 -0S2 C02 C06 N07 126.364 2.73 -0S2 C06 N07 C14 122.323 2.96 -0S2 C06 N07 C11 117.986 2.32 -0S2 C14 N07 C11 119.691 2.35 -0S2 O09 C08 C05 118.485 3.00 -0S2 O09 C08 O10 123.030 1.50 -0S2 C05 C08 O10 118.485 3.00 -0S2 C19 C22 H20 109.597 1.50 -0S2 C19 C22 H21 109.597 1.50 -0S2 C19 C22 H22 109.597 1.50 -0S2 H20 C22 H21 109.342 1.50 -0S2 H20 C22 H22 109.342 1.50 -0S2 H21 C22 H22 109.342 1.50 -0S2 C24 C23 C01 180.000 3.00 -0S2 C27 C24 C26 109.560 1.50 -0S2 C27 C24 C25 109.560 1.50 -0S2 C27 C24 C23 108.357 1.50 -0S2 C26 C24 C25 109.560 1.50 -0S2 C26 C24 C23 108.357 1.50 -0S2 C25 C24 C23 108.357 1.50 -0S2 C24 C25 H23 109.544 1.50 -0S2 C24 C25 H24 109.544 1.50 -0S2 C24 C25 H25 109.544 1.50 -0S2 H23 C25 H24 109.377 1.50 -0S2 H23 C25 H25 109.377 1.50 -0S2 H24 C25 H25 109.377 1.50 -0S2 C24 C26 H26 109.544 1.50 -0S2 C24 C26 H27 109.544 1.50 -0S2 C24 C26 H28 109.544 1.50 -0S2 H26 C26 H27 109.377 1.50 -0S2 H26 C26 H28 109.377 1.50 -0S2 H27 C26 H28 109.377 1.50 -0S2 C24 C27 H29 109.544 1.50 -0S2 C24 C27 H30 109.544 1.50 -0S2 C24 C27 H31 109.544 1.50 -0S2 H29 C27 H30 109.377 1.50 -0S2 H29 C27 H31 109.377 1.50 -0S2 H30 C27 H31 109.377 1.50 +0S2 C11 C12 H1 109.475 1.50 +0S2 C11 C12 H2 109.475 1.50 +0S2 C11 C12 H3 109.475 1.50 +0S2 H1 C12 H2 109.365 1.60 +0S2 H1 C12 H3 109.365 1.60 +0S2 H2 C12 H3 109.365 1.60 +0S2 N07 C11 C12 112.207 2.72 +0S2 N07 C11 C13 112.207 2.72 +0S2 N07 C11 H4 106.442 1.50 +0S2 C12 C11 C13 111.198 1.57 +0S2 C12 C11 H4 107.345 1.50 +0S2 C13 C11 H4 107.345 1.50 +0S2 C15 C14 N07 116.519 3.00 +0S2 C15 C14 O16 122.279 1.50 +0S2 N07 C14 O16 121.202 2.20 +0S2 C11 C13 H5 109.475 1.50 +0S2 C11 C13 H6 109.475 1.50 +0S2 C11 C13 H7 109.475 1.50 +0S2 H5 C13 H6 109.365 1.60 +0S2 H5 C13 H7 109.365 1.60 +0S2 H6 C13 H7 109.365 1.60 +0S2 C21 C15 C17 110.332 1.50 +0S2 C21 C15 C14 110.632 3.00 +0S2 C21 C15 H8 108.290 1.50 +0S2 C17 C15 C14 110.632 3.00 +0S2 C17 C15 H8 108.290 1.50 +0S2 C14 C15 H8 108.195 1.50 +0S2 C18 C17 C15 110.356 1.50 +0S2 C18 C17 H9 109.261 1.50 +0S2 C18 C17 H10 109.261 1.50 +0S2 C15 C17 H9 109.259 1.50 +0S2 C15 C17 H10 109.259 1.50 +0S2 H9 C17 H10 107.916 1.50 +0S2 C19 C18 C17 111.929 1.50 +0S2 C19 C18 H11 109.216 1.50 +0S2 C19 C18 H12 109.216 1.50 +0S2 C17 C18 H11 109.261 1.50 +0S2 C17 C18 H12 109.261 1.50 +0S2 H11 C18 H12 107.916 1.50 +0S2 C22 C19 C20 112.092 1.95 +0S2 C22 C19 C18 112.092 1.95 +0S2 C22 C19 H13 108.002 1.54 +0S2 C20 C19 C18 111.326 3.00 +0S2 C20 C19 H13 107.896 1.50 +0S2 C18 C19 H13 107.896 1.50 +0S2 C19 C20 C21 111.929 1.50 +0S2 C19 C20 H14 109.216 1.50 +0S2 C19 C20 H15 109.216 1.50 +0S2 C21 C20 H14 109.261 1.50 +0S2 C21 C20 H15 109.261 1.50 +0S2 H14 C20 H15 107.916 1.50 +0S2 C20 C21 C15 110.356 1.50 +0S2 C20 C21 H16 109.261 1.50 +0S2 C20 C21 H17 109.261 1.50 +0S2 C15 C21 H16 109.259 1.50 +0S2 C15 C21 H17 109.259 1.50 +0S2 H16 C21 H17 107.916 1.50 +0S2 C23 C01 C03 180.000 3.00 +0S2 C03 C02 C06 107.817 3.00 +0S2 C03 C02 H18 124.703 1.69 +0S2 C06 C02 H18 127.480 1.75 +0S2 S04 C03 C01 120.417 3.00 +0S2 S04 C03 C02 110.984 1.50 +0S2 C01 C03 C02 128.599 1.50 +0S2 C03 S04 C05 97.010 1.50 +0S2 S04 C05 C08 118.381 2.08 +0S2 S04 C05 C06 111.569 1.50 +0S2 C08 C05 C06 130.050 3.00 +0S2 C05 C06 C02 112.619 1.50 +0S2 C05 C06 N07 126.710 1.50 +0S2 C02 C06 N07 120.671 3.00 +0S2 C06 N07 C14 122.105 3.00 +0S2 C06 N07 C11 118.098 3.00 +0S2 C14 N07 C11 119.797 3.00 +0S2 O09 C08 C05 117.452 3.00 +0S2 O09 C08 O10 125.097 1.52 +0S2 C05 C08 O10 117.452 3.00 +0S2 C19 C22 H20 109.607 1.50 +0S2 C19 C22 H21 109.607 1.50 +0S2 C19 C22 H22 109.607 1.50 +0S2 H20 C22 H21 109.302 2.22 +0S2 H20 C22 H22 109.302 2.22 +0S2 H21 C22 H22 109.302 2.22 +0S2 C24 C23 C01 180.000 3.00 +0S2 C27 C24 C26 109.573 2.50 +0S2 C27 C24 C25 109.573 2.50 +0S2 C27 C24 C23 108.746 1.50 +0S2 C26 C24 C25 109.573 2.50 +0S2 C26 C24 C23 108.746 1.50 +0S2 C25 C24 C23 108.746 1.50 +0S2 C24 C25 H23 109.535 1.50 +0S2 C24 C25 H24 109.535 1.50 +0S2 C24 C25 H25 109.535 1.50 +0S2 H23 C25 H24 109.371 1.86 +0S2 H23 C25 H25 109.371 1.86 +0S2 H24 C25 H25 109.371 1.86 +0S2 C24 C26 H26 109.535 1.50 +0S2 C24 C26 H27 109.535 1.50 +0S2 C24 C26 H28 109.535 1.50 +0S2 H26 C26 H27 109.371 1.86 +0S2 H26 C26 H28 109.371 1.86 +0S2 H27 C26 H28 109.371 1.86 +0S2 C24 C27 H29 109.535 1.50 +0S2 C24 C27 H30 109.535 1.50 +0S2 C24 C27 H31 109.535 1.50 +0S2 H29 C27 H30 109.371 1.86 +0S2 H29 C27 H31 109.371 1.86 +0S2 H30 C27 H31 109.371 1.86 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -271,30 +335,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0S2 sp3_sp3_91 N07 C11 C12 H1 180.000 10.0 3 -0S2 other_tor_2 C23 C01 C03 S04 90.000 10.0 1 -0S2 other_tor_1 C03 C01 C23 C24 180.000 10.0 1 -0S2 const_sp2_sp2_2 C06 C02 C03 C01 180.000 5.0 2 -0S2 const_14 C03 C02 C06 N07 180.000 10.0 2 -0S2 const_sp2_sp2_6 C01 C03 S04 C05 180.000 5.0 2 -0S2 const_sp2_sp2_8 C08 C05 S04 C03 180.000 5.0 2 -0S2 const_12 C08 C05 C06 N07 0.000 10.0 2 -0S2 sp2_sp2_3 S04 C05 C08 O09 0.000 5.0 2 -0S2 sp2_sp2_6 C05 C06 N07 C14 0.000 5.0 2 -0S2 sp2_sp3_11 C14 N07 C11 C12 -60.000 10.0 6 -0S2 sp3_sp3_103 N07 C11 C13 H5 60.000 10.0 3 -0S2 sp3_sp3_67 C27 C24 C25 H23 60.000 10.0 3 -0S2 sp3_sp3_55 C27 C24 C26 H26 180.000 10.0 3 -0S2 sp3_sp3_49 C26 C24 C27 H29 60.000 10.0 3 -0S2 sp2_sp2_11 O16 C14 N07 C11 0.000 5.0 2 -0S2 sp2_sp3_2 N07 C14 C15 C21 120.000 10.0 6 -0S2 sp3_sp3_85 C14 C15 C17 C18 60.000 10.0 3 -0S2 sp3_sp3_7 C14 C15 C21 C20 180.000 10.0 3 -0S2 sp3_sp3_37 C15 C17 C18 C19 60.000 10.0 3 -0S2 sp3_sp3_29 C17 C18 C19 C22 60.000 10.0 3 -0S2 sp3_sp3_76 C20 C19 C22 H20 60.000 10.0 3 -0S2 sp3_sp3_25 C22 C19 C20 C21 180.000 10.0 3 -0S2 sp3_sp3_10 C19 C20 C21 C15 -60.000 10.0 3 +0S2 sp3_sp3_1 N07 C11 C12 H1 180.000 10.0 3 +0S2 const_0 C06 C02 C03 C01 180.000 0.0 1 +0S2 const_1 C03 C02 C06 N07 180.000 0.0 1 +0S2 const_2 C01 C03 S04 C05 180.000 0.0 1 +0S2 const_3 C08 C05 S04 C03 180.000 0.0 1 +0S2 const_4 C08 C05 C06 N07 0.000 0.0 1 +0S2 sp2_sp2_1 S04 C05 C08 O09 0.000 5.0 2 +0S2 sp2_sp2_2 C05 C06 N07 C14 0.000 5.0 2 +0S2 sp2_sp3_1 C14 N07 C11 C12 -60.000 20.0 6 +0S2 sp3_sp3_2 N07 C11 C13 H5 60.000 10.0 3 +0S2 sp3_sp3_3 C27 C24 C25 H23 60.000 10.0 3 +0S2 sp3_sp3_4 C27 C24 C26 H26 180.000 10.0 3 +0S2 sp3_sp3_5 C26 C24 C27 H29 60.000 10.0 3 +0S2 sp2_sp2_3 O16 C14 N07 C11 0.000 5.0 2 +0S2 sp2_sp3_2 N07 C14 C15 C21 120.000 20.0 6 +0S2 sp3_sp3_6 C14 C15 C17 C18 60.000 10.0 3 +0S2 sp3_sp3_7 C14 C15 C21 C20 180.000 10.0 3 +0S2 sp3_sp3_8 C15 C17 C18 C19 60.000 10.0 3 +0S2 sp3_sp3_9 C17 C18 C19 C22 60.000 10.0 3 +0S2 sp3_sp3_10 C20 C19 C22 H20 60.000 10.0 3 +0S2 sp3_sp3_11 C22 C19 C20 C21 180.000 10.0 3 +0S2 sp3_sp3_12 C19 C20 C21 C15 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -303,55 +366,75 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -0S2 chir_1 C11 N07 C12 C13 both -0S2 chir_2 C15 C14 C21 C17 both -0S2 chir_3 C19 C20 C18 C22 both -0S2 chir_4 C24 C23 C27 C26 both +0S2 chir_1 C11 N07 C12 C13 both +0S2 chir_2 C15 C14 C21 C17 both +0S2 chir_3 C19 C20 C18 C22 both +0S2 chir_4 C24 C23 C27 C26 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0S2 plan-1 C01 0.020 -0S2 plan-1 C02 0.020 -0S2 plan-1 C03 0.020 -0S2 plan-1 C05 0.020 -0S2 plan-1 C06 0.020 -0S2 plan-1 C08 0.020 -0S2 plan-1 H18 0.020 -0S2 plan-1 N07 0.020 -0S2 plan-1 S04 0.020 -0S2 plan-2 C14 0.020 -0S2 plan-2 C15 0.020 -0S2 plan-2 N07 0.020 -0S2 plan-2 O16 0.020 -0S2 plan-3 C06 0.020 -0S2 plan-3 C11 0.020 -0S2 plan-3 C14 0.020 -0S2 plan-3 N07 0.020 -0S2 plan-4 C05 0.020 -0S2 plan-4 C08 0.020 -0S2 plan-4 O09 0.020 -0S2 plan-4 O10 0.020 +0S2 plan-1 C01 0.020 +0S2 plan-1 C02 0.020 +0S2 plan-1 C03 0.020 +0S2 plan-1 C05 0.020 +0S2 plan-1 C06 0.020 +0S2 plan-1 C08 0.020 +0S2 plan-1 H18 0.020 +0S2 plan-1 N07 0.020 +0S2 plan-1 S04 0.020 +0S2 plan-2 C14 0.020 +0S2 plan-2 C15 0.020 +0S2 plan-2 N07 0.020 +0S2 plan-2 O16 0.020 +0S2 plan-3 C06 0.020 +0S2 plan-3 C11 0.020 +0S2 plan-3 C14 0.020 +0S2 plan-3 N07 0.020 +0S2 plan-4 C05 0.020 +0S2 plan-4 C08 0.020 +0S2 plan-4 O09 0.020 +0S2 plan-4 O10 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0S2 ring-1 C02 YES +0S2 ring-1 C03 YES +0S2 ring-1 S04 YES +0S2 ring-1 C05 YES +0S2 ring-1 C06 YES +0S2 ring-2 C15 NO +0S2 ring-2 C17 NO +0S2 ring-2 C18 NO +0S2 ring-2 C19 NO +0S2 ring-2 C20 NO +0S2 ring-2 C21 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0S2 SMILES ACDLabs 12.01 O=C(N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(C)C)C2CCC(C)CC2 -0S2 InChI InChI 1.03 InChI=1S/C22H31NO3S/c1-14(2)23(20(24)16-9-7-15(3)8-10-16)18-13-17(11-12-22(4,5)6)27-19(18)21(25)26/h13-16H,7-10H2,1-6H3,(H,25,26)/t15-,16- -0S2 InChIKey InChI 1.03 QZGDCCMKSRXDDS-WKILWMFISA-N -0S2 SMILES_CANONICAL CACTVS 3.370 CC(C)N(C(=O)[C@@H]1CC[C@@H](C)CC1)c2cc(sc2C(O)=O)C#CC(C)(C)C -0S2 SMILES CACTVS 3.370 CC(C)N(C(=O)[CH]1CC[CH](C)CC1)c2cc(sc2C(O)=O)C#CC(C)(C)C -0S2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CC1CCC(CC1)C(=O)N(c2cc(sc2C(=O)O)C#CC(C)(C)C)C(C)C -0S2 SMILES "OpenEye OEToolkits" 1.7.6 CC1CCC(CC1)C(=O)N(c2cc(sc2C(=O)O)C#CC(C)(C)C)C(C)C +0S2 SMILES ACDLabs 12.01 "O=C(N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(C)C)C2CCC(C)CC2" +0S2 InChI InChI 1.03 "InChI=1S/C22H31NO3S/c1-14(2)23(20(24)16-9-7-15(3)8-10-16)18-13-17(11-12-22(4,5)6)27-19(18)21(25)26/h13-16H,7-10H2,1-6H3,(H,25,26)/t15-,16-" +0S2 InChIKey InChI 1.03 QZGDCCMKSRXDDS-WKILWMFISA-N +0S2 SMILES_CANONICAL CACTVS 3.370 "CC(C)N(C(=O)[C@@H]1CC[C@@H](C)CC1)c2cc(sc2C(O)=O)C#CC(C)(C)C" +0S2 SMILES CACTVS 3.370 "CC(C)N(C(=O)[CH]1CC[CH](C)CC1)c2cc(sc2C(O)=O)C#CC(C)(C)C" +0S2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1CCC(CC1)C(=O)N(c2cc(sc2C(=O)O)C#CC(C)(C)C)C(C)C" +0S2 SMILES "OpenEye OEToolkits" 1.7.6 "CC1CCC(CC1)C(=O)N(c2cc(sc2C(=O)O)C#CC(C)(C)C)C(C)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0S2 acedrg 243 "dictionary generator" -0S2 acedrg_database 11 "data source" -0S2 rdkit 2017.03.2 "Chemoinformatics tool" -0S2 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0S2 acedrg 326 "dictionary generator" +0S2 acedrg_database 12 "data source" +0S2 rdkit 2023.03.3 "Chemoinformatics tool" +0S2 servalcat 0.4.120 'optimization tool' diff --git a/0/0S3.cif b/0/0S3.cif index df74b22df..c06f0480b 100644 --- a/0/0S3.cif +++ b/0/0S3.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,142 +7,205 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0S3 0S3 "5-(3,3-dimethylbut-1-yn-1-yl)-3-{2,2-dimethyl-1-[(trans-4-methylcyclohexyl)carbonyl]hydrazinyl}thiophene-2-carboxylic acid" NON-POLYMER 56 27 . -# +0S3 0S3 "5-(3,3-dimethylbut-1-yn-1-yl)-3-{2,2-dimethyl-1-[(trans-4-methylcyclohexyl)carbonyl]hydrazinyl}thiophene-2-carboxylic acid" NON-POLYMER 56 27 . + data_comp_0S3 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0S3 C01 C CR15 0 9.029 32.905 73.605 -0S3 C02 C CR5 0 7.703 33.468 73.725 -0S3 C03 C CR5 0 6.976 33.396 72.517 -0S3 S04 S S2 0 7.932 32.666 71.353 -0S3 C05 C CR5 0 9.265 32.425 72.323 -0S3 C06 C CSP 0 10.425 31.803 71.779 -0S3 C07 C CSP 0 11.427 31.355 71.310 -0S3 C08 C CT 0 12.695 30.817 70.794 -0S3 C09 C CH3 0 13.723 31.946 70.739 -0S3 C10 C CH3 0 13.180 29.710 71.730 -0S3 C11 C CH3 0 12.457 30.254 69.394 -0S3 N12 N N 0 7.211 34.025 74.934 -0S3 C13 C C 0 7.122 35.418 75.225 -0S3 N14 N NT 0 6.777 33.121 75.932 -0S3 C15 C CH1 0 7.658 36.430 74.226 -0S3 O16 O O 0 6.638 35.779 76.292 -0S3 C17 C CH2 0 7.039 37.821 74.427 -0S3 C18 C CH2 0 7.588 38.809 73.399 -0S3 C19 C CH1 0 9.112 38.909 73.462 -0S3 C20 C CH2 0 9.732 37.521 73.297 -0S3 C21 C CH2 0 9.188 36.525 74.317 -0S3 C22 C CH3 0 9.658 39.898 72.440 -0S3 C23 C CH3 0 5.720 32.188 75.544 -0S3 C24 C CH3 0 7.863 32.483 76.671 -0S3 C25 C C 0 5.612 33.832 72.152 -0S3 O26 O O 0 5.191 33.613 71.028 -0S3 O27 O OC -1 4.953 34.419 72.990 -0S3 H1 H H 0 9.660 32.863 74.306 -0S3 H2 H H 0 13.809 32.352 71.619 -0S3 H3 H H 0 13.433 32.620 70.100 -0S3 H4 H H 0 14.585 31.589 70.462 -0S3 H5 H H 0 13.246 30.056 72.637 -0S3 H6 H H 0 14.054 29.397 71.438 -0S3 H7 H H 0 12.549 28.969 71.712 -0S3 H8 H H 0 11.746 29.590 69.426 -0S3 H9 H H 0 13.274 29.837 69.068 -0S3 H10 H H 0 12.200 30.974 68.792 -0S3 H11 H H 0 7.422 36.129 73.313 -0S3 H12 H H 0 6.064 37.764 74.337 -0S3 H13 H H 0 7.243 38.148 75.328 -0S3 H14 H H 0 7.200 39.692 73.562 -0S3 H15 H H 0 7.320 38.524 72.503 -0S3 H16 H H 0 9.355 39.242 74.364 -0S3 H17 H H 0 10.702 37.589 73.400 -0S3 H18 H H 0 9.547 37.192 72.395 -0S3 H19 H H 0 9.584 35.645 74.153 -0S3 H20 H H 0 9.445 36.810 75.219 -0S3 H21 H H 0 10.616 39.773 72.346 -0S3 H22 H H 0 9.479 40.805 72.737 -0S3 H23 H H 0 9.228 39.750 71.582 -0S3 H24 H H 0 5.275 31.850 76.345 -0S3 H25 H H 0 6.108 31.440 75.049 -0S3 H26 H H 0 5.068 32.647 74.981 -0S3 H27 H H 0 8.557 33.142 76.868 -0S3 H28 H H 0 8.244 31.761 76.135 -0S3 H29 H H 0 7.517 32.117 77.508 +0S3 C01 C01 C CR15 0 8.939 32.820 73.508 +0S3 C02 C02 C CR5 0 7.652 33.372 73.684 +0S3 C03 C03 C CR5 0 6.927 33.468 72.505 +0S3 S04 S04 S S2 0 7.790 32.697 71.221 +0S3 C05 C05 C CR5 0 9.155 32.353 72.225 +0S3 C06 C06 C CSP 0 10.315 31.710 71.703 +0S3 C07 C07 C CSP 0 11.339 31.253 71.276 +0S3 C08 C08 C CT 0 12.630 30.755 70.768 +0S3 C09 C09 C CH3 0 13.602 31.960 70.699 +0S3 C10 C10 C CH3 0 13.150 29.687 71.756 +0S3 C11 C11 C CH3 0 12.394 30.159 69.362 +0S3 N12 N12 N NH0 0 7.334 33.979 74.941 +0S3 C13 C13 C C 0 6.990 35.360 75.134 +0S3 N14 N14 N N30 0 7.102 33.136 76.107 +0S3 C15 C15 C CH1 0 7.611 36.420 74.230 +0S3 O16 O16 O O 0 6.286 35.663 76.102 +0S3 C17 C17 C CH2 0 6.903 37.791 74.232 +0S3 C18 C18 C CH2 0 7.590 38.776 73.277 +0S3 C19 C19 C CH1 0 9.099 38.920 73.534 +0S3 C20 C20 C CH2 0 9.810 37.562 73.654 +0S3 C21 C21 C CH2 0 9.098 36.589 74.602 +0S3 C22 C22 C CH3 0 9.771 39.824 72.506 +0S3 C23 C23 C CH3 0 6.137 32.026 75.916 +0S3 C24 C24 C CH3 0 8.300 32.819 76.914 +0S3 C25 C25 C C 0 5.547 33.972 72.215 +0S3 O26 O26 O O 0 5.136 33.902 71.030 +0S3 O27 O27 O OC -1 4.862 34.401 73.170 +0S3 H1 H1 H H 0 9.581 32.726 74.185 +0S3 H2 H2 H H 0 13.237 32.644 70.109 +0S3 H3 H3 H H 0 14.468 31.671 70.358 +0S3 H4 H4 H H 0 13.718 32.341 71.588 +0S3 H5 H5 H H 0 13.269 30.085 72.637 +0S3 H6 H6 H H 0 14.003 29.333 71.445 +0S3 H7 H7 H H 0 12.506 28.960 71.822 +0S3 H8 H8 H H 0 11.747 29.434 69.417 +0S3 H9 H9 H H 0 13.231 29.816 69.001 +0S3 H10 H10 H H 0 12.045 30.848 68.767 +0S3 H11 H11 H H 0 7.573 36.079 73.305 +0S3 H12 H12 H H 0 5.968 37.673 73.957 +0S3 H13 H13 H H 0 6.906 38.161 75.143 +0S3 H14 H14 H H 0 7.446 38.476 72.355 +0S3 H15 H15 H H 0 7.165 39.654 73.372 +0S3 H16 H16 H H 0 9.196 39.369 74.410 +0S3 H17 H17 H H 0 10.723 37.706 73.979 +0S3 H18 H18 H H 0 9.874 37.150 72.766 +0S3 H19 H19 H H 0 9.169 36.920 75.525 +0S3 H20 H20 H H 0 9.542 35.714 74.561 +0S3 H21 H21 H H 0 9.349 40.700 72.512 +0S3 H22 H22 H H 0 9.690 39.435 71.618 +0S3 H23 H23 H H 0 10.713 39.929 72.724 +0S3 H24 H24 H H 0 5.898 31.651 76.768 +0S3 H25 H25 H H 0 6.534 31.343 75.368 +0S3 H26 H26 H H 0 5.348 32.362 75.483 +0S3 H27 H27 H H 0 8.880 32.237 76.415 +0S3 H28 H28 H H 0 8.041 32.388 77.734 +0S3 H29 H29 H H 0 8.769 33.632 77.120 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0S3 C01 C[5a](C[5a]C[5a]N)(C[5a]S[5a]C)(H){1|C<3>} +0S3 C02 C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCN){1|C<2>} +0S3 C03 C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){1|C<2>,1|H<1>} +0S3 S04 S[5a](C[5a]C[5a]C)2{1|H<1>,1|N<3>} +0S3 C05 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<3>,1|N<3>} +0S3 C06 C(C[5a]C[5a]S[5a])(CC) +0S3 C07 C(CC[5a])(CC3) +0S3 C08 C(CH3)3(CC) +0S3 C09 C(CC3)(H)3 +0S3 C10 C(CC3)(H)3 +0S3 C11 C(CC3)(H)3 +0S3 N12 N(C[5a]C[5a]2)(CC[6]O)(NCC) +0S3 C13 C(C[6]C[6]2H)(NC[5a]N)(O) +0S3 N14 N(NC[5a]C)(CH3)2 +0S3 C15 C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>} +0S3 O16 O(CC[6]N) +0S3 C17 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>} +0S3 C18 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>} +0S3 C19 C[6](C[6]C[6]HH)2(CH3)(H){1|C<4>,4|H<1>} +0S3 C20 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>} +0S3 C21 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>} +0S3 C22 C(C[6]C[6]2H)(H)3 +0S3 C23 C(NCN)(H)3 +0S3 C24 C(NCN)(H)3 +0S3 C25 C(C[5a]C[5a]S[5a])(O)2 +0S3 O26 O(CC[5a]O) +0S3 O27 O(CC[5a]O) +0S3 H1 H(C[5a]C[5a]2) +0S3 H2 H(CCHH) +0S3 H3 H(CCHH) +0S3 H4 H(CCHH) +0S3 H5 H(CCHH) +0S3 H6 H(CCHH) +0S3 H7 H(CCHH) +0S3 H8 H(CCHH) +0S3 H9 H(CCHH) +0S3 H10 H(CCHH) +0S3 H11 H(C[6]C[6]2C) +0S3 H12 H(C[6]C[6]2H) +0S3 H13 H(C[6]C[6]2H) +0S3 H14 H(C[6]C[6]2H) +0S3 H15 H(C[6]C[6]2H) +0S3 H16 H(C[6]C[6]2C) +0S3 H17 H(C[6]C[6]2H) +0S3 H18 H(C[6]C[6]2H) +0S3 H19 H(C[6]C[6]2H) +0S3 H20 H(C[6]C[6]2H) +0S3 H21 H(CC[6]HH) +0S3 H22 H(CC[6]HH) +0S3 H23 H(CC[6]HH) +0S3 H24 H(CHHN) +0S3 H25 H(CHHN) +0S3 H26 H(CHHN) +0S3 H27 H(CHHN) +0S3 H28 H(CHHN) +0S3 H29 H(CHHN) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0S3 C08 C11 SINGLE n 1.528 0.0120 1.528 0.0120 -0S3 C08 C10 SINGLE n 1.528 0.0120 1.528 0.0120 -0S3 C08 C09 SINGLE n 1.528 0.0120 1.528 0.0120 -0S3 C07 C08 SINGLE n 1.470 0.0164 1.470 0.0164 -0S3 C06 C07 TRIPLE n 1.192 0.0100 1.192 0.0100 -0S3 S04 C05 SINGLE y 1.695 0.0200 1.695 0.0200 -0S3 C03 S04 SINGLE y 1.695 0.0200 1.695 0.0200 -0S3 C19 C22 SINGLE n 1.523 0.0100 1.523 0.0100 -0S3 C05 C06 SINGLE n 1.425 0.0114 1.425 0.0114 -0S3 C25 O26 DOUBLE n 1.217 0.0200 1.217 0.0200 -0S3 C01 C05 DOUBLE y 1.378 0.0200 1.378 0.0200 -0S3 C18 C19 SINGLE n 1.527 0.0100 1.527 0.0100 -0S3 C17 C18 SINGLE n 1.526 0.0100 1.526 0.0100 -0S3 C03 C25 SINGLE n 1.463 0.0200 1.463 0.0200 -0S3 C25 O27 SINGLE n 1.217 0.0200 1.217 0.0200 -0S3 C19 C20 SINGLE n 1.527 0.0100 1.527 0.0100 -0S3 C02 C03 DOUBLE y 1.389 0.0200 1.389 0.0200 -0S3 C20 C21 SINGLE n 1.524 0.0100 1.524 0.0100 -0S3 C01 C02 SINGLE y 1.407 0.0200 1.407 0.0200 -0S3 C15 C17 SINGLE n 1.534 0.0100 1.534 0.0100 -0S3 C02 N12 SINGLE n 1.401 0.0200 1.401 0.0200 -0S3 C15 C21 SINGLE n 1.534 0.0100 1.534 0.0100 -0S3 C13 C15 SINGLE n 1.514 0.0100 1.514 0.0100 -0S3 N12 C13 SINGLE n 1.397 0.0200 1.397 0.0200 -0S3 N12 N14 SINGLE n 1.406 0.0128 1.406 0.0128 -0S3 C13 O16 DOUBLE n 1.224 0.0100 1.224 0.0100 -0S3 N14 C23 SINGLE n 1.459 0.0100 1.459 0.0100 -0S3 N14 C24 SINGLE n 1.459 0.0100 1.459 0.0100 -0S3 C01 H1 SINGLE n 1.082 0.0130 0.944 0.0130 -0S3 C09 H2 SINGLE n 1.089 0.0100 0.973 0.0146 -0S3 C09 H3 SINGLE n 1.089 0.0100 0.973 0.0146 -0S3 C09 H4 SINGLE n 1.089 0.0100 0.973 0.0146 -0S3 C10 H5 SINGLE n 1.089 0.0100 0.973 0.0146 -0S3 C10 H6 SINGLE n 1.089 0.0100 0.973 0.0146 -0S3 C10 H7 SINGLE n 1.089 0.0100 0.973 0.0146 -0S3 C11 H8 SINGLE n 1.089 0.0100 0.973 0.0146 -0S3 C11 H9 SINGLE n 1.089 0.0100 0.973 0.0146 -0S3 C11 H10 SINGLE n 1.089 0.0100 0.973 0.0146 -0S3 C15 H11 SINGLE n 1.089 0.0100 0.991 0.0100 -0S3 C17 H12 SINGLE n 1.089 0.0100 0.980 0.0157 -0S3 C17 H13 SINGLE n 1.089 0.0100 0.980 0.0157 -0S3 C18 H14 SINGLE n 1.089 0.0100 0.978 0.0143 -0S3 C18 H15 SINGLE n 1.089 0.0100 0.978 0.0143 -0S3 C19 H16 SINGLE n 1.089 0.0100 0.992 0.0200 -0S3 C20 H17 SINGLE n 1.089 0.0100 0.978 0.0143 -0S3 C20 H18 SINGLE n 1.089 0.0100 0.978 0.0143 -0S3 C21 H19 SINGLE n 1.089 0.0100 0.980 0.0157 -0S3 C21 H20 SINGLE n 1.089 0.0100 0.980 0.0157 -0S3 C22 H21 SINGLE n 1.089 0.0100 0.971 0.0171 -0S3 C22 H22 SINGLE n 1.089 0.0100 0.971 0.0171 -0S3 C22 H23 SINGLE n 1.089 0.0100 0.971 0.0171 -0S3 C23 H24 SINGLE n 1.089 0.0100 0.977 0.0113 -0S3 C23 H25 SINGLE n 1.089 0.0100 0.977 0.0113 -0S3 C23 H26 SINGLE n 1.089 0.0100 0.977 0.0113 -0S3 C24 H27 SINGLE n 1.089 0.0100 0.977 0.0113 -0S3 C24 H28 SINGLE n 1.089 0.0100 0.977 0.0113 -0S3 C24 H29 SINGLE n 1.089 0.0100 0.977 0.0113 +0S3 C08 C11 SINGLE n 1.525 0.0200 1.525 0.0200 +0S3 C08 C10 SINGLE n 1.525 0.0200 1.525 0.0200 +0S3 C08 C09 SINGLE n 1.525 0.0200 1.525 0.0200 +0S3 C07 C08 SINGLE n 1.475 0.0100 1.475 0.0100 +0S3 C06 C07 TRIPLE n 1.200 0.0100 1.200 0.0100 +0S3 S04 C05 SINGLE y 1.735 0.0100 1.735 0.0100 +0S3 C03 S04 SINGLE y 1.736 0.0131 1.736 0.0131 +0S3 C19 C22 SINGLE n 1.501 0.0200 1.501 0.0200 +0S3 C05 C06 SINGLE n 1.427 0.0100 1.427 0.0100 +0S3 C25 O26 DOUBLE n 1.253 0.0200 1.253 0.0200 +0S3 C01 C05 DOUBLE y 1.378 0.0159 1.378 0.0159 +0S3 C18 C19 SINGLE n 1.527 0.0100 1.527 0.0100 +0S3 C17 C18 SINGLE n 1.527 0.0100 1.527 0.0100 +0S3 C03 C25 SINGLE n 1.487 0.0156 1.487 0.0156 +0S3 C25 O27 SINGLE n 1.253 0.0200 1.253 0.0200 +0S3 C19 C20 SINGLE n 1.527 0.0100 1.527 0.0100 +0S3 C02 C03 DOUBLE y 1.380 0.0100 1.380 0.0100 +0S3 C20 C21 SINGLE n 1.522 0.0134 1.522 0.0134 +0S3 C01 C02 SINGLE y 1.379 0.0200 1.379 0.0200 +0S3 C15 C17 SINGLE n 1.534 0.0100 1.534 0.0100 +0S3 C02 N12 SINGLE n 1.418 0.0117 1.418 0.0117 +0S3 C15 C21 SINGLE n 1.534 0.0100 1.534 0.0100 +0S3 C13 C15 SINGLE n 1.517 0.0100 1.517 0.0100 +0S3 N12 C13 SINGLE n 1.395 0.0200 1.395 0.0200 +0S3 N12 N14 SINGLE n 1.417 0.0200 1.417 0.0200 +0S3 C13 O16 DOUBLE n 1.229 0.0152 1.229 0.0152 +0S3 N14 C23 SINGLE n 1.463 0.0159 1.463 0.0159 +0S3 N14 C24 SINGLE n 1.463 0.0159 1.463 0.0159 +0S3 C01 H1 SINGLE n 1.085 0.0150 0.938 0.0115 +0S3 C09 H2 SINGLE n 1.092 0.0100 0.973 0.0153 +0S3 C09 H3 SINGLE n 1.092 0.0100 0.973 0.0153 +0S3 C09 H4 SINGLE n 1.092 0.0100 0.973 0.0153 +0S3 C10 H5 SINGLE n 1.092 0.0100 0.973 0.0153 +0S3 C10 H6 SINGLE n 1.092 0.0100 0.973 0.0153 +0S3 C10 H7 SINGLE n 1.092 0.0100 0.973 0.0153 +0S3 C11 H8 SINGLE n 1.092 0.0100 0.973 0.0153 +0S3 C11 H9 SINGLE n 1.092 0.0100 0.973 0.0153 +0S3 C11 H10 SINGLE n 1.092 0.0100 0.973 0.0153 +0S3 C15 H11 SINGLE n 1.092 0.0100 0.988 0.0200 +0S3 C17 H12 SINGLE n 1.092 0.0100 0.982 0.0158 +0S3 C17 H13 SINGLE n 1.092 0.0100 0.982 0.0158 +0S3 C18 H14 SINGLE n 1.092 0.0100 0.979 0.0138 +0S3 C18 H15 SINGLE n 1.092 0.0100 0.979 0.0138 +0S3 C19 H16 SINGLE n 1.092 0.0100 0.988 0.0135 +0S3 C20 H17 SINGLE n 1.092 0.0100 0.979 0.0138 +0S3 C20 H18 SINGLE n 1.092 0.0100 0.979 0.0138 +0S3 C21 H19 SINGLE n 1.092 0.0100 0.982 0.0158 +0S3 C21 H20 SINGLE n 1.092 0.0100 0.982 0.0158 +0S3 C22 H21 SINGLE n 1.092 0.0100 0.972 0.0143 +0S3 C22 H22 SINGLE n 1.092 0.0100 0.972 0.0143 +0S3 C22 H23 SINGLE n 1.092 0.0100 0.972 0.0143 +0S3 C23 H24 SINGLE n 1.092 0.0100 0.961 0.0100 +0S3 C23 H25 SINGLE n 1.092 0.0100 0.961 0.0100 +0S3 C23 H26 SINGLE n 1.092 0.0100 0.961 0.0100 +0S3 C24 H27 SINGLE n 1.092 0.0100 0.961 0.0100 +0S3 C24 H28 SINGLE n 1.092 0.0100 0.961 0.0100 +0S3 C24 H29 SINGLE n 1.092 0.0100 0.961 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -151,111 +213,112 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0S3 C05 C01 C02 106.892 1.50 -0S3 C05 C01 H1 127.294 2.63 -0S3 C02 C01 H1 125.814 1.50 -0S3 C03 C02 C01 107.272 1.62 -0S3 C03 C02 N12 126.364 2.73 -0S3 C01 C02 N12 126.364 2.73 -0S3 S04 C03 C25 118.904 3.00 -0S3 S04 C03 C02 108.612 3.00 -0S3 C25 C03 C02 132.485 2.44 -0S3 C05 S04 C03 108.612 3.00 -0S3 S04 C05 C06 120.901 3.00 -0S3 S04 C05 C01 108.612 3.00 -0S3 C06 C05 C01 130.487 1.50 -0S3 C07 C06 C05 177.524 1.50 -0S3 C08 C07 C06 180.000 3.00 -0S3 C11 C08 C10 109.560 1.50 -0S3 C11 C08 C09 109.560 1.50 -0S3 C11 C08 C07 108.357 1.50 -0S3 C10 C08 C09 109.560 1.50 -0S3 C10 C08 C07 108.357 1.50 -0S3 C09 C08 C07 108.357 1.50 -0S3 C08 C09 H2 109.544 1.50 -0S3 C08 C09 H3 109.544 1.50 -0S3 C08 C09 H4 109.544 1.50 -0S3 H2 C09 H3 109.377 1.50 -0S3 H2 C09 H4 109.377 1.50 -0S3 H3 C09 H4 109.377 1.50 -0S3 C08 C10 H5 109.544 1.50 -0S3 C08 C10 H6 109.544 1.50 -0S3 C08 C10 H7 109.544 1.50 -0S3 H5 C10 H6 109.377 1.50 -0S3 H5 C10 H7 109.377 1.50 -0S3 H6 C10 H7 109.377 1.50 -0S3 C08 C11 H8 109.544 1.50 -0S3 C08 C11 H9 109.544 1.50 -0S3 C08 C11 H10 109.544 1.50 -0S3 H8 C11 H9 109.377 1.50 -0S3 H8 C11 H10 109.377 1.50 -0S3 H9 C11 H10 109.377 1.50 -0S3 C02 N12 C13 122.728 2.96 -0S3 C02 N12 N14 118.212 3.00 -0S3 C13 N12 N14 119.060 2.19 -0S3 C15 C13 N12 117.035 2.43 -0S3 C15 C13 O16 121.927 1.50 -0S3 N12 C13 O16 121.038 1.85 -0S3 N12 N14 C23 112.177 3.00 -0S3 N12 N14 C24 112.177 3.00 -0S3 C23 N14 C24 113.536 3.00 -0S3 C17 C15 C21 110.348 1.50 -0S3 C17 C15 C13 110.678 1.86 -0S3 C17 C15 H11 108.269 1.50 -0S3 C21 C15 C13 110.678 1.86 -0S3 C21 C15 H11 108.269 1.50 -0S3 C13 C15 H11 108.301 1.50 -0S3 C18 C17 C15 110.748 1.50 -0S3 C18 C17 H12 109.256 1.50 -0S3 C18 C17 H13 109.256 1.50 -0S3 C15 C17 H12 109.415 1.50 -0S3 C15 C17 H13 109.415 1.50 -0S3 H12 C17 H13 107.919 1.50 -0S3 C19 C18 C17 111.862 1.50 -0S3 C19 C18 H14 109.212 1.50 -0S3 C19 C18 H15 109.212 1.50 -0S3 C17 C18 H14 109.256 1.50 -0S3 C17 C18 H15 109.256 1.50 -0S3 H14 C18 H15 107.919 1.50 -0S3 C22 C19 C18 112.134 1.50 -0S3 C22 C19 C20 112.134 1.50 -0S3 C22 C19 H16 108.049 1.50 -0S3 C18 C19 C20 109.736 1.50 -0S3 C18 C19 H16 107.936 1.50 -0S3 C20 C19 H16 107.936 1.50 -0S3 C19 C20 C21 111.862 1.50 -0S3 C19 C20 H17 109.212 1.50 -0S3 C19 C20 H18 109.212 1.50 -0S3 C21 C20 H17 109.256 1.50 -0S3 C21 C20 H18 109.256 1.50 -0S3 H17 C20 H18 107.919 1.50 -0S3 C20 C21 C15 110.748 1.50 -0S3 C20 C21 H19 109.256 1.50 -0S3 C20 C21 H20 109.256 1.50 -0S3 C15 C21 H19 109.415 1.50 -0S3 C15 C21 H20 109.415 1.50 -0S3 H19 C21 H20 107.919 1.50 -0S3 C19 C22 H21 109.597 1.50 -0S3 C19 C22 H22 109.597 1.50 -0S3 C19 C22 H23 109.597 1.50 -0S3 H21 C22 H22 109.342 1.50 -0S3 H21 C22 H23 109.342 1.50 -0S3 H22 C22 H23 109.342 1.50 -0S3 N14 C23 H24 109.588 1.50 -0S3 N14 C23 H25 109.588 1.50 -0S3 N14 C23 H26 109.588 1.50 -0S3 H24 C23 H25 109.415 1.50 -0S3 H24 C23 H26 109.415 1.50 -0S3 H25 C23 H26 109.415 1.50 -0S3 N14 C24 H27 109.588 1.50 -0S3 N14 C24 H28 109.588 1.50 -0S3 N14 C24 H29 109.588 1.50 -0S3 H27 C24 H28 109.415 1.50 -0S3 H27 C24 H29 109.415 1.50 -0S3 H28 C24 H29 109.415 1.50 -0S3 O26 C25 C03 118.485 3.00 -0S3 O26 C25 O27 123.030 1.50 -0S3 C03 C25 O27 118.485 3.00 +0S3 C05 C01 C02 107.817 3.00 +0S3 C05 C01 H1 124.703 1.69 +0S3 C02 C01 H1 127.480 1.75 +0S3 C03 C02 C01 112.619 1.50 +0S3 C03 C02 N12 124.535 3.00 +0S3 C01 C02 N12 122.845 3.00 +0S3 S04 C03 C25 118.381 2.08 +0S3 S04 C03 C02 111.569 1.50 +0S3 C25 C03 C02 130.050 3.00 +0S3 C05 S04 C03 97.010 1.50 +0S3 S04 C05 C06 120.417 3.00 +0S3 S04 C05 C01 110.984 1.50 +0S3 C06 C05 C01 128.599 1.50 +0S3 C07 C06 C05 180.000 3.00 +0S3 C08 C07 C06 180.000 3.00 +0S3 C11 C08 C10 109.573 2.50 +0S3 C11 C08 C09 109.573 2.50 +0S3 C11 C08 C07 108.746 1.50 +0S3 C10 C08 C09 109.573 2.50 +0S3 C10 C08 C07 108.746 1.50 +0S3 C09 C08 C07 108.746 1.50 +0S3 C08 C09 H2 109.535 1.50 +0S3 C08 C09 H3 109.535 1.50 +0S3 C08 C09 H4 109.535 1.50 +0S3 H2 C09 H3 109.371 1.86 +0S3 H2 C09 H4 109.371 1.86 +0S3 H3 C09 H4 109.371 1.86 +0S3 C08 C10 H5 109.535 1.50 +0S3 C08 C10 H6 109.535 1.50 +0S3 C08 C10 H7 109.535 1.50 +0S3 H5 C10 H6 109.371 1.86 +0S3 H5 C10 H7 109.371 1.86 +0S3 H6 C10 H7 109.371 1.86 +0S3 C08 C11 H8 109.535 1.50 +0S3 C08 C11 H9 109.535 1.50 +0S3 C08 C11 H10 109.535 1.50 +0S3 H8 C11 H9 109.371 1.86 +0S3 H8 C11 H10 109.371 1.86 +0S3 H9 C11 H10 109.371 1.86 +0S3 C02 N12 C13 123.376 3.00 +0S3 C02 N12 N14 116.960 3.00 +0S3 C13 N12 N14 119.664 3.00 +0S3 C15 C13 N12 116.586 3.00 +0S3 C15 C13 O16 122.346 1.50 +0S3 N12 C13 O16 121.069 3.00 +0S3 N12 N14 C23 111.961 3.00 +0S3 N12 N14 C24 111.961 3.00 +0S3 C23 N14 C24 111.222 3.00 +0S3 C17 C15 C21 110.332 1.50 +0S3 C17 C15 C13 110.632 3.00 +0S3 C17 C15 H11 108.290 1.50 +0S3 C21 C15 C13 110.632 3.00 +0S3 C21 C15 H11 108.290 1.50 +0S3 C13 C15 H11 108.195 1.50 +0S3 C18 C17 C15 110.356 1.50 +0S3 C18 C17 H12 109.261 1.50 +0S3 C18 C17 H13 109.261 1.50 +0S3 C15 C17 H12 109.259 1.50 +0S3 C15 C17 H13 109.259 1.50 +0S3 H12 C17 H13 107.916 1.50 +0S3 C19 C18 C17 111.929 1.50 +0S3 C19 C18 H14 109.216 1.50 +0S3 C19 C18 H15 109.216 1.50 +0S3 C17 C18 H14 109.261 1.50 +0S3 C17 C18 H15 109.261 1.50 +0S3 H14 C18 H15 107.916 1.50 +0S3 C22 C19 C18 112.092 1.95 +0S3 C22 C19 C20 112.092 1.95 +0S3 C22 C19 H16 108.002 1.54 +0S3 C18 C19 C20 111.326 3.00 +0S3 C18 C19 H16 107.896 1.50 +0S3 C20 C19 H16 107.896 1.50 +0S3 C19 C20 C21 111.929 1.50 +0S3 C19 C20 H17 109.216 1.50 +0S3 C19 C20 H18 109.216 1.50 +0S3 C21 C20 H17 109.261 1.50 +0S3 C21 C20 H18 109.261 1.50 +0S3 H17 C20 H18 107.916 1.50 +0S3 C20 C21 C15 110.356 1.50 +0S3 C20 C21 H19 109.261 1.50 +0S3 C20 C21 H20 109.261 1.50 +0S3 C15 C21 H19 109.259 1.50 +0S3 C15 C21 H20 109.259 1.50 +0S3 H19 C21 H20 107.916 1.50 +0S3 C19 C22 H21 109.607 1.50 +0S3 C19 C22 H22 109.607 1.50 +0S3 C19 C22 H23 109.607 1.50 +0S3 H21 C22 H22 109.302 2.22 +0S3 H21 C22 H23 109.302 2.22 +0S3 H22 C22 H23 109.302 2.22 +0S3 N14 C23 H24 109.488 1.50 +0S3 N14 C23 H25 109.488 1.50 +0S3 N14 C23 H26 109.488 1.50 +0S3 H24 C23 H25 109.500 1.76 +0S3 H24 C23 H26 109.500 1.76 +0S3 H25 C23 H26 109.500 1.76 +0S3 N14 C24 H27 109.488 1.50 +0S3 N14 C24 H28 109.488 1.50 +0S3 N14 C24 H29 109.488 1.50 +0S3 H27 C24 H28 109.500 1.76 +0S3 H27 C24 H29 109.500 1.76 +0S3 H28 C24 H29 109.500 1.76 +0S3 O26 C25 C03 117.452 3.00 +0S3 O26 C25 O27 125.097 1.52 +0S3 C03 C25 O27 117.452 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -266,30 +329,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0S3 const_14 C05 C01 C02 N12 180.000 10.0 2 -0S3 const_sp2_sp2_2 C02 C01 C05 C06 180.000 5.0 2 -0S3 sp2_sp2_12 O16 C13 N12 N14 180.000 5.0 2 -0S3 sp2_sp3_10 C13 N12 N14 C23 -60.000 10.0 6 -0S3 sp2_sp3_2 N12 C13 C15 C17 120.000 10.0 6 -0S3 sp3_sp3_91 H24 C23 N14 N12 180.000 10.0 3 -0S3 sp3_sp3_98 H27 C24 N14 N12 -60.000 10.0 3 -0S3 sp3_sp3_7 C13 C15 C17 C18 180.000 10.0 3 -0S3 sp3_sp3_85 C13 C15 C21 C20 60.000 10.0 3 -0S3 sp3_sp3_10 C15 C17 C18 C19 -60.000 10.0 3 -0S3 sp3_sp3_21 C17 C18 C19 C22 -60.000 10.0 3 -0S3 sp3_sp3_31 C22 C19 C20 C21 180.000 10.0 3 -0S3 sp3_sp3_76 C18 C19 C22 H21 60.000 10.0 3 -0S3 sp3_sp3_37 C19 C20 C21 C15 60.000 10.0 3 -0S3 sp2_sp2_5 C03 C02 N12 C13 180.000 5.0 2 -0S3 const_12 N12 C02 C03 C25 0.000 10.0 2 -0S3 sp2_sp2_3 S04 C03 C25 O26 0.000 5.0 2 -0S3 const_sp2_sp2_8 C25 C03 S04 C05 180.000 5.0 2 -0S3 const_sp2_sp2_6 C06 C05 S04 C03 180.000 5.0 2 -0S3 other_tor_2 C07 C06 C05 S04 90.000 10.0 1 -0S3 other_tor_1 C05 C06 C07 C08 180.000 10.0 1 -0S3 sp3_sp3_49 C10 C08 C11 H8 60.000 10.0 3 -0S3 sp3_sp3_67 C11 C08 C09 H2 60.000 10.0 3 -0S3 sp3_sp3_55 C11 C08 C10 H5 180.000 10.0 3 +0S3 const_0 C05 C01 C02 N12 180.000 0.0 1 +0S3 const_1 C02 C01 C05 C06 180.000 0.0 1 +0S3 sp2_sp2_1 O16 C13 N12 N14 180.000 5.0 2 +0S3 sp2_sp3_1 C13 N12 N14 C23 -60.000 20.0 6 +0S3 sp2_sp3_2 N12 C13 C15 C17 120.000 20.0 6 +0S3 sp3_sp3_1 H24 C23 N14 N12 180.000 10.0 3 +0S3 sp3_sp3_2 H27 C24 N14 N12 -60.000 10.0 3 +0S3 sp3_sp3_3 C13 C15 C17 C18 180.000 10.0 3 +0S3 sp3_sp3_4 C13 C15 C21 C20 60.000 10.0 3 +0S3 sp3_sp3_5 C15 C17 C18 C19 -60.000 10.0 3 +0S3 sp3_sp3_6 C17 C18 C19 C22 -60.000 10.0 3 +0S3 sp3_sp3_7 C22 C19 C20 C21 180.000 10.0 3 +0S3 sp3_sp3_8 C18 C19 C22 H21 60.000 10.0 3 +0S3 sp3_sp3_9 C19 C20 C21 C15 60.000 10.0 3 +0S3 sp2_sp2_2 C03 C02 N12 C13 180.000 5.0 2 +0S3 const_2 N12 C02 C03 C25 0.000 0.0 1 +0S3 sp2_sp2_3 S04 C03 C25 O26 0.000 5.0 2 +0S3 const_3 C25 C03 S04 C05 180.000 0.0 1 +0S3 const_4 C06 C05 S04 C03 180.000 0.0 1 +0S3 sp3_sp3_10 C10 C08 C11 H8 60.000 10.0 3 +0S3 sp3_sp3_11 C11 C08 C09 H2 60.000 10.0 3 +0S3 sp3_sp3_12 C11 C08 C10 H5 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -298,55 +360,75 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -0S3 chir_1 C08 C07 C11 C10 both -0S3 chir_2 N14 N12 C23 C24 both -0S3 chir_3 C15 C13 C17 C21 both -0S3 chir_4 C19 C18 C20 C22 both +0S3 chir_1 C08 C07 C11 C10 both +0S3 chir_2 N14 N12 C23 C24 both +0S3 chir_3 C15 C13 C17 C21 both +0S3 chir_4 C19 C18 C20 C22 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0S3 plan-1 C01 0.020 -0S3 plan-1 C02 0.020 -0S3 plan-1 C03 0.020 -0S3 plan-1 C05 0.020 -0S3 plan-1 C06 0.020 -0S3 plan-1 C25 0.020 -0S3 plan-1 H1 0.020 -0S3 plan-1 N12 0.020 -0S3 plan-1 S04 0.020 -0S3 plan-2 C02 0.020 -0S3 plan-2 C13 0.020 -0S3 plan-2 N12 0.020 -0S3 plan-2 N14 0.020 -0S3 plan-3 C13 0.020 -0S3 plan-3 C15 0.020 -0S3 plan-3 N12 0.020 -0S3 plan-3 O16 0.020 -0S3 plan-4 C03 0.020 -0S3 plan-4 C25 0.020 -0S3 plan-4 O26 0.020 -0S3 plan-4 O27 0.020 +0S3 plan-1 C01 0.020 +0S3 plan-1 C02 0.020 +0S3 plan-1 C03 0.020 +0S3 plan-1 C05 0.020 +0S3 plan-1 C06 0.020 +0S3 plan-1 C25 0.020 +0S3 plan-1 H1 0.020 +0S3 plan-1 N12 0.020 +0S3 plan-1 S04 0.020 +0S3 plan-2 C02 0.020 +0S3 plan-2 C13 0.020 +0S3 plan-2 N12 0.020 +0S3 plan-2 N14 0.020 +0S3 plan-3 C13 0.020 +0S3 plan-3 C15 0.020 +0S3 plan-3 N12 0.020 +0S3 plan-3 O16 0.020 +0S3 plan-4 C03 0.020 +0S3 plan-4 C25 0.020 +0S3 plan-4 O26 0.020 +0S3 plan-4 O27 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0S3 ring-1 C01 YES +0S3 ring-1 C02 YES +0S3 ring-1 C03 YES +0S3 ring-1 S04 YES +0S3 ring-1 C05 YES +0S3 ring-2 C15 NO +0S3 ring-2 C17 NO +0S3 ring-2 C18 NO +0S3 ring-2 C19 NO +0S3 ring-2 C20 NO +0S3 ring-2 C21 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0S3 SMILES ACDLabs 12.01 O=C(N(N(C)C)c1cc(C#CC(C)(C)C)sc1C(=O)O)C2CCC(C)CC2 -0S3 InChI InChI 1.03 InChI=1S/C21H30N2O3S/c1-14-7-9-15(10-8-14)19(24)23(22(5)6)17-13-16(11-12-21(2,3)4)27-18(17)20(25)26/h13-15H,7-10H2,1-6H3,(H,25,26)/t14-,15- -0S3 InChIKey InChI 1.03 LATMUSXHHVOIII-SHTZXODSSA-N -0S3 SMILES_CANONICAL CACTVS 3.370 C[C@H]1CC[C@@H](CC1)C(=O)N(N(C)C)c2cc(sc2C(O)=O)C#CC(C)(C)C -0S3 SMILES CACTVS 3.370 C[CH]1CC[CH](CC1)C(=O)N(N(C)C)c2cc(sc2C(O)=O)C#CC(C)(C)C -0S3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CC1CCC(CC1)C(=O)N(c2cc(sc2C(=O)O)C#CC(C)(C)C)N(C)C -0S3 SMILES "OpenEye OEToolkits" 1.7.6 CC1CCC(CC1)C(=O)N(c2cc(sc2C(=O)O)C#CC(C)(C)C)N(C)C +0S3 SMILES ACDLabs 12.01 "O=C(N(N(C)C)c1cc(C#CC(C)(C)C)sc1C(=O)O)C2CCC(C)CC2" +0S3 InChI InChI 1.03 "InChI=1S/C21H30N2O3S/c1-14-7-9-15(10-8-14)19(24)23(22(5)6)17-13-16(11-12-21(2,3)4)27-18(17)20(25)26/h13-15H,7-10H2,1-6H3,(H,25,26)/t14-,15-" +0S3 InChIKey InChI 1.03 LATMUSXHHVOIII-SHTZXODSSA-N +0S3 SMILES_CANONICAL CACTVS 3.370 "C[C@H]1CC[C@@H](CC1)C(=O)N(N(C)C)c2cc(sc2C(O)=O)C#CC(C)(C)C" +0S3 SMILES CACTVS 3.370 "C[CH]1CC[CH](CC1)C(=O)N(N(C)C)c2cc(sc2C(O)=O)C#CC(C)(C)C" +0S3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1CCC(CC1)C(=O)N(c2cc(sc2C(=O)O)C#CC(C)(C)C)N(C)C" +0S3 SMILES "OpenEye OEToolkits" 1.7.6 "CC1CCC(CC1)C(=O)N(c2cc(sc2C(=O)O)C#CC(C)(C)C)N(C)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0S3 acedrg 243 "dictionary generator" -0S3 acedrg_database 11 "data source" -0S3 rdkit 2017.03.2 "Chemoinformatics tool" -0S3 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0S3 acedrg 326 "dictionary generator" +0S3 acedrg_database 12 "data source" +0S3 rdkit 2023.03.3 "Chemoinformatics tool" +0S3 servalcat 0.4.120 'optimization tool' diff --git a/0/0T3.cif b/0/0T3.cif index 565018981..a0924a0f5 100644 --- a/0/0T3.cif +++ b/0/0T3.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,91 +7,128 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0T3 0T3 4-[(5R)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile NON-POLYMER 30 17 . -# +0T3 0T3 "4-[(5R)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile" NON-POLYMER 30 17 . + data_comp_0T3 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0T3 C01 C CH2 0 -30.093 20.001 -18.138 -0T3 C02 C CH2 0 -30.311 18.596 -17.638 -0T3 C03 C CH1 0 -31.810 18.253 -17.502 -0T3 N04 N NR5 0 -32.578 19.423 -17.041 -0T3 C05 C CR15 0 -33.901 19.426 -16.683 -0T3 N06 N NRD5 0 -34.253 20.670 -16.324 -0T3 C07 C CR15 0 -33.166 21.448 -16.456 -0T3 C08 C CR56 0 -32.127 20.692 -16.902 -0T3 C09 C CH2 0 -30.711 21.036 -17.209 -0T3 C10 C CR6 0 -32.379 17.690 -18.797 -0T3 C11 C CR16 0 -32.535 16.318 -18.957 -0T3 C12 C CR16 0 -33.047 15.791 -20.124 -0T3 C13 C CR6 0 -33.415 16.640 -21.160 -0T3 C14 C CR16 0 -33.264 18.013 -21.017 -0T3 C15 C CR16 0 -32.750 18.527 -19.846 -0T3 C16 C CSP 0 -33.951 16.096 -22.382 -0T3 N17 N NSP 0 -34.314 15.732 -23.413 -0T3 H1 H H 0 -29.123 20.175 -18.213 -0T3 H2 H H 0 -30.489 20.097 -19.039 -0T3 H3 H H 0 -29.888 17.962 -18.257 -0T3 H4 H H 0 -29.879 18.494 -16.764 -0T3 H5 H H 0 -31.882 17.545 -16.818 -0T3 H6 H H 0 -34.478 18.676 -16.685 -0T3 H7 H H 0 -33.143 22.379 -16.265 -0T3 H8 H H 0 -30.676 21.919 -17.630 -0T3 H9 H H 0 -30.199 21.078 -16.376 -0T3 H10 H H 0 -32.284 15.730 -18.249 -0T3 H11 H H 0 -33.146 14.860 -20.213 -0T3 H12 H H 0 -33.511 18.595 -21.714 -0T3 H13 H H 0 -32.650 19.471 -19.754 +0T3 C01 C01 C CH2 0 -29.996 19.946 -17.936 +0T3 C02 C02 C CH2 0 -30.323 18.504 -17.567 +0T3 C03 C03 C CH1 0 -31.841 18.259 -17.472 +0T3 N04 N04 N NH0 0 -32.592 19.435 -17.001 +0T3 C05 C05 C CR15 0 -33.925 19.472 -16.704 +0T3 N06 N06 N N20 0 -34.281 20.682 -16.312 +0T3 C07 C07 C CR15 0 -33.134 21.445 -16.352 +0T3 C08 C08 C CR56 0 -32.097 20.677 -16.781 +0T3 C09 C09 C CH2 0 -30.641 20.969 -17.003 +0T3 C10 C10 C CR6 0 -32.399 17.733 -18.788 +0T3 C11 C11 C CR16 0 -32.581 16.361 -18.950 +0T3 C12 C12 C CR16 0 -33.081 15.843 -20.125 +0T3 C13 C13 C CR6 0 -33.410 16.693 -21.169 +0T3 C14 C14 C CR16 0 -33.236 18.059 -21.029 +0T3 C15 C15 C CR16 0 -32.735 18.570 -19.851 +0T3 C16 C16 C CSP 0 -33.933 16.155 -22.398 +0T3 N17 N17 N NSP 0 -34.349 15.728 -23.373 +0T3 H1 H1 H H 0 -30.292 20.120 -18.843 +0T3 H2 H2 H H 0 -29.034 20.068 -17.913 +0T3 H3 H3 H H 0 -29.909 18.291 -16.704 +0T3 H4 H4 H H 0 -29.936 17.904 -18.240 +0T3 H5 H5 H H 0 -31.964 17.554 -16.793 +0T3 H6 H6 H H 0 -34.499 18.742 -16.780 +0T3 H7 H7 H H 0 -33.078 22.352 -16.123 +0T3 H8 H8 H H 0 -30.548 21.866 -17.387 +0T3 H9 H9 H H 0 -30.177 20.962 -16.140 +0T3 H10 H10 H H 0 -32.359 15.776 -18.246 +0T3 H11 H11 H H 0 -33.198 14.912 -20.214 +0T3 H12 H12 H H 0 -33.458 18.643 -21.735 +0T3 H13 H13 H H 0 -32.618 19.500 -19.763 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0T3 C01 C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(H)2{1|H<1>,1|N<3>,2|C<3>} +0T3 C02 C[6](C[6]N[5a,6]C[6a]H)(C[6]C[6]HH)(H)2{2|H<1>,4|C<3>} +0T3 C03 C[6](N[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]HH)(H){1|C<4>,1|N<2>,3|C<3>,5|H<1>} +0T3 N04 N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6a]C[6]H)(C[5a]N[5a]H){1|C<4>,2|C<3>,5|H<1>} +0T3 C05 C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a])(H){1|C<3>,2|C<4>,2|H<1>} +0T3 N06 N[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H){2|C<4>} +0T3 C07 C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a])(H){2|C<4>,3|H<1>} +0T3 C08 C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]HH){1|C<3>,1|C<4>,4|H<1>} +0T3 C09 C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,3|H<1>} +0T3 C10 C[6a](C[6]N[5a,6]C[6]H)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,4|H<1>} +0T3 C11 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|N<3>,2|H<1>} +0T3 C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +0T3 C13 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +0T3 C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +0T3 C15 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|N<3>,2|H<1>} +0T3 C16 C(C[6a]C[6a]2)(N) +0T3 N17 N(CC[6a]) +0T3 H1 H(C[6]C[6]2H) +0T3 H2 H(C[6]C[6]2H) +0T3 H3 H(C[6]C[6]2H) +0T3 H4 H(C[6]C[6]2H) +0T3 H5 H(C[6]N[5a,6]C[6a]C[6]) +0T3 H6 H(C[5a]N[5a,6]N[5a]) +0T3 H7 H(C[5a]C[5a,6]N[5a]) +0T3 H8 H(C[6]C[5a,6]C[6]H) +0T3 H9 H(C[6]C[5a,6]C[6]H) +0T3 H10 H(C[6a]C[6a]2) +0T3 H11 H(C[6a]C[6a]2) +0T3 H12 H(C[6a]C[6a]2) +0T3 H13 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0T3 C16 N17 TRIPLE n 1.149 0.0200 1.149 0.0200 -0T3 C13 C16 SINGLE n 1.441 0.0112 1.441 0.0112 -0T3 C13 C14 DOUBLE y 1.386 0.0100 1.386 0.0100 -0T3 C12 C13 SINGLE y 1.386 0.0100 1.386 0.0100 -0T3 C14 C15 SINGLE y 1.375 0.0100 1.375 0.0100 -0T3 C11 C12 DOUBLE y 1.375 0.0100 1.375 0.0100 -0T3 C10 C15 DOUBLE y 1.386 0.0100 1.386 0.0100 -0T3 C10 C11 SINGLE y 1.386 0.0100 1.386 0.0100 -0T3 C03 C10 SINGLE n 1.519 0.0100 1.519 0.0100 -0T3 C01 C02 SINGLE n 1.506 0.0200 1.506 0.0200 -0T3 C01 C09 SINGLE n 1.521 0.0176 1.521 0.0176 -0T3 C02 C03 SINGLE n 1.535 0.0146 1.535 0.0146 -0T3 C03 N04 SINGLE n 1.466 0.0122 1.466 0.0122 -0T3 C08 C09 SINGLE n 1.487 0.0100 1.487 0.0100 -0T3 N04 C08 SINGLE y 1.351 0.0100 1.351 0.0100 -0T3 N04 C05 SINGLE y 1.371 0.0103 1.371 0.0103 -0T3 C07 C08 DOUBLE y 1.361 0.0100 1.361 0.0100 -0T3 C05 N06 DOUBLE y 1.338 0.0200 1.338 0.0200 -0T3 N06 C07 SINGLE y 1.338 0.0200 1.338 0.0200 -0T3 C01 H1 SINGLE n 1.089 0.0100 0.989 0.0138 -0T3 C01 H2 SINGLE n 1.089 0.0100 0.989 0.0138 -0T3 C02 H3 SINGLE n 1.089 0.0100 0.981 0.0170 -0T3 C02 H4 SINGLE n 1.089 0.0100 0.981 0.0170 -0T3 C03 H5 SINGLE n 1.089 0.0100 0.987 0.0200 -0T3 C05 H6 SINGLE n 1.082 0.0130 0.946 0.0100 -0T3 C07 H7 SINGLE n 1.082 0.0130 0.950 0.0200 -0T3 C09 H8 SINGLE n 1.089 0.0100 0.979 0.0169 -0T3 C09 H9 SINGLE n 1.089 0.0100 0.979 0.0169 -0T3 C11 H10 SINGLE n 1.082 0.0130 0.954 0.0100 -0T3 C12 H11 SINGLE n 1.082 0.0130 0.941 0.0168 -0T3 C14 H12 SINGLE n 1.082 0.0130 0.941 0.0168 -0T3 C15 H13 SINGLE n 1.082 0.0130 0.954 0.0100 +0T3 C16 N17 TRIPLE n 1.143 0.0104 1.143 0.0104 +0T3 C13 C16 SINGLE n 1.440 0.0107 1.440 0.0107 +0T3 C13 C14 DOUBLE y 1.386 0.0113 1.386 0.0113 +0T3 C12 C13 SINGLE y 1.386 0.0113 1.386 0.0113 +0T3 C14 C15 SINGLE y 1.378 0.0100 1.378 0.0100 +0T3 C11 C12 DOUBLE y 1.378 0.0100 1.378 0.0100 +0T3 C10 C15 DOUBLE y 1.390 0.0100 1.390 0.0100 +0T3 C10 C11 SINGLE y 1.390 0.0100 1.390 0.0100 +0T3 C03 C10 SINGLE n 1.514 0.0100 1.514 0.0100 +0T3 C01 C02 SINGLE n 1.517 0.0150 1.517 0.0150 +0T3 C01 C09 SINGLE n 1.523 0.0148 1.523 0.0148 +0T3 C02 C03 SINGLE n 1.533 0.0100 1.533 0.0100 +0T3 C03 N04 SINGLE n 1.465 0.0100 1.465 0.0100 +0T3 C08 C09 SINGLE n 1.497 0.0108 1.497 0.0108 +0T3 N04 C08 SINGLE y 1.351 0.0110 1.351 0.0110 +0T3 N04 C05 SINGLE y 1.361 0.0134 1.361 0.0134 +0T3 C07 C08 DOUBLE y 1.362 0.0100 1.362 0.0100 +0T3 C05 N06 DOUBLE y 1.319 0.0100 1.319 0.0100 +0T3 N06 C07 SINGLE y 1.381 0.0115 1.381 0.0115 +0T3 C01 H1 SINGLE n 1.092 0.0100 0.970 0.0100 +0T3 C01 H2 SINGLE n 1.092 0.0100 0.970 0.0100 +0T3 C02 H3 SINGLE n 1.092 0.0100 0.980 0.0200 +0T3 C02 H4 SINGLE n 1.092 0.0100 0.980 0.0200 +0T3 C03 H5 SINGLE n 1.092 0.0100 0.986 0.0116 +0T3 C05 H6 SINGLE n 1.085 0.0150 0.932 0.0128 +0T3 C07 H7 SINGLE n 1.085 0.0150 0.937 0.0116 +0T3 C09 H8 SINGLE n 1.092 0.0100 0.980 0.0144 +0T3 C09 H9 SINGLE n 1.092 0.0100 0.980 0.0144 +0T3 C11 H10 SINGLE n 1.085 0.0150 0.942 0.0105 +0T3 C12 H11 SINGLE n 1.085 0.0150 0.943 0.0163 +0T3 C14 H12 SINGLE n 1.085 0.0150 0.943 0.0163 +0T3 C15 H13 SINGLE n 1.085 0.0150 0.942 0.0105 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -100,62 +136,63 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0T3 C02 C01 C09 112.309 2.44 -0T3 C02 C01 H1 109.388 1.50 -0T3 C02 C01 H2 109.388 1.50 -0T3 C09 C01 H1 109.015 1.50 -0T3 C09 C01 H2 109.015 1.50 -0T3 H1 C01 H2 107.960 1.50 -0T3 C01 C02 C03 111.288 1.50 -0T3 C01 C02 H3 109.388 1.50 -0T3 C01 C02 H4 109.388 1.50 -0T3 C03 C02 H3 109.248 1.50 -0T3 C03 C02 H4 109.248 1.50 -0T3 H3 C02 H4 108.019 1.50 -0T3 C10 C03 C02 111.281 2.19 -0T3 C10 C03 N04 111.028 1.50 -0T3 C10 C03 H5 107.638 1.50 -0T3 C02 C03 N04 108.748 1.59 -0T3 C02 C03 H5 107.631 1.50 -0T3 N04 C03 H5 109.114 1.50 -0T3 C03 N04 C08 124.601 1.85 -0T3 C03 N04 C05 127.390 2.38 -0T3 C08 N04 C05 108.009 1.50 -0T3 N04 C05 N06 108.687 1.75 -0T3 N04 C05 H6 126.059 1.50 -0T3 N06 C05 H6 125.254 1.50 -0T3 C05 N06 C07 106.505 1.50 -0T3 C08 C07 N06 108.767 1.50 -0T3 C08 C07 H7 126.469 1.74 -0T3 N06 C07 H7 124.764 1.55 -0T3 C09 C08 N04 119.580 1.50 -0T3 C09 C08 C07 132.388 1.98 -0T3 N04 C08 C07 108.031 1.50 -0T3 C01 C09 C08 109.884 1.50 -0T3 C01 C09 H8 109.739 1.50 -0T3 C01 C09 H9 109.739 1.50 -0T3 C08 C09 H8 109.491 1.50 -0T3 C08 C09 H9 109.491 1.50 -0T3 H8 C09 H9 108.071 1.50 -0T3 C15 C10 C11 118.778 1.50 -0T3 C15 C10 C03 120.611 1.64 -0T3 C11 C10 C03 120.611 1.64 -0T3 C12 C11 C10 120.821 1.50 -0T3 C12 C11 H10 119.596 1.50 -0T3 C10 C11 H10 119.583 1.50 -0T3 C13 C12 C11 119.743 1.50 -0T3 C13 C12 H11 120.444 1.50 -0T3 C11 C12 H11 119.813 1.50 -0T3 C16 C13 C14 119.953 1.50 -0T3 C16 C13 C12 119.953 1.50 -0T3 C14 C13 C12 120.094 1.50 -0T3 C13 C14 C15 119.743 1.50 -0T3 C13 C14 H12 120.444 1.50 -0T3 C15 C14 H12 119.813 1.50 -0T3 C14 C15 C10 120.821 1.50 -0T3 C14 C15 H13 119.596 1.50 -0T3 C10 C15 H13 119.583 1.50 -0T3 N17 C16 C13 177.968 1.50 +0T3 C02 C01 C09 112.721 3.00 +0T3 C02 C01 H1 109.375 1.50 +0T3 C02 C01 H2 109.375 1.50 +0T3 C09 C01 H1 108.964 1.50 +0T3 C09 C01 H2 108.964 1.50 +0T3 H1 C01 H2 107.918 1.50 +0T3 C01 C02 C03 110.852 1.50 +0T3 C01 C02 H3 109.375 1.50 +0T3 C01 C02 H4 109.375 1.50 +0T3 C03 C02 H3 109.314 1.50 +0T3 C03 C02 H4 109.314 1.50 +0T3 H3 C02 H4 108.004 1.50 +0T3 C10 C03 C02 111.552 3.00 +0T3 C10 C03 N04 111.021 1.88 +0T3 C10 C03 H5 108.119 1.50 +0T3 C02 C03 N04 109.097 2.60 +0T3 C02 C03 H5 107.600 1.50 +0T3 N04 C03 H5 108.276 1.50 +0T3 C03 N04 C08 124.726 3.00 +0T3 C03 N04 C05 128.071 2.59 +0T3 C08 N04 C05 107.204 2.73 +0T3 N04 C05 N06 109.753 1.50 +0T3 N04 C05 H6 124.753 2.33 +0T3 N06 C05 H6 125.494 1.50 +0T3 C05 N06 C07 105.953 3.00 +0T3 C08 C07 N06 109.882 1.50 +0T3 C08 C07 H7 125.073 1.50 +0T3 N06 C07 H7 125.045 1.50 +0T3 C09 C08 N04 119.515 1.50 +0T3 C09 C08 C07 133.276 3.00 +0T3 N04 C08 C07 107.209 1.50 +0T3 C01 C09 C08 110.089 1.50 +0T3 C01 C09 H8 109.713 1.50 +0T3 C01 C09 H9 109.713 1.50 +0T3 C08 C09 H8 109.403 1.50 +0T3 C08 C09 H9 109.403 1.50 +0T3 H8 C09 H9 108.100 1.50 +0T3 C15 C10 C11 118.878 1.50 +0T3 C15 C10 C03 120.561 3.00 +0T3 C11 C10 C03 120.561 3.00 +0T3 C12 C11 C10 120.764 1.50 +0T3 C12 C11 H10 119.606 1.50 +0T3 C10 C11 H10 119.630 1.50 +0T3 C13 C12 C11 119.780 1.50 +0T3 C13 C12 H11 120.394 1.50 +0T3 C11 C12 H11 119.826 1.50 +0T3 C16 C13 C14 119.983 1.50 +0T3 C16 C13 C12 119.983 1.50 +0T3 C14 C13 C12 120.035 1.50 +0T3 C13 C14 C15 119.780 1.50 +0T3 C13 C14 H12 120.394 1.50 +0T3 C15 C14 H12 119.826 1.50 +0T3 C14 C15 C10 120.764 1.50 +0T3 C14 C15 H13 119.606 1.50 +0T3 C10 C15 H13 119.630 1.50 +0T3 N17 C16 C13 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -166,24 +203,24 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0T3 sp3_sp3_1 C09 C01 C02 C03 60.000 10.0 3 -0T3 sp3_sp3_19 C02 C01 C09 C08 180.000 10.0 3 -0T3 const_29 C10 C11 C12 C13 0.000 10.0 2 -0T3 const_26 C11 C12 C13 C16 180.000 10.0 2 -0T3 const_23 C16 C13 C14 C15 180.000 10.0 2 -0T3 other_tor_1 N17 C16 C13 C14 90.000 10.0 1 -0T3 const_17 C13 C14 C15 C10 0.000 10.0 2 -0T3 sp3_sp3_11 C01 C02 C03 C10 60.000 10.0 3 -0T3 sp2_sp3_2 C08 N04 C03 C10 120.000 10.0 6 -0T3 sp2_sp3_13 C15 C10 C03 C02 150.000 10.0 6 -0T3 const_38 N06 C05 N04 C03 180.000 10.0 2 -0T3 const_sp2_sp2_1 C09 C08 N04 C03 0.000 5.0 2 -0T3 const_11 N04 C05 N06 C07 0.000 10.0 2 -0T3 const_sp2_sp2_9 C08 C07 N06 C05 0.000 5.0 2 -0T3 const_sp2_sp2_6 N06 C07 C08 C09 180.000 5.0 2 -0T3 sp2_sp3_7 N04 C08 C09 C01 0.000 10.0 6 -0T3 const_33 C15 C10 C11 C12 0.000 10.0 2 -0T3 const_13 C11 C10 C15 C14 0.000 10.0 2 +0T3 sp3_sp3_1 C09 C01 C02 C03 60.000 10.0 3 +0T3 sp3_sp3_2 C02 C01 C09 C08 180.000 10.0 3 +0T3 const_0 C10 C11 C12 C13 0.000 0.0 1 +0T3 const_1 C11 C12 C13 C16 180.000 0.0 1 +0T3 const_2 C16 C13 C14 C15 180.000 0.0 1 +0T3 const_3 C13 C14 C15 C10 0.000 0.0 1 +0T3 sp3_sp3_3 C01 C02 C03 C10 60.000 10.0 3 +0T3 sp2_sp3_1 C08 N04 C03 C10 120.000 20.0 6 +0T3 sp2_sp3_2 C15 C10 C03 C02 150.000 20.0 6 +0T3 const_4 N06 C05 N04 C03 180.000 0.0 1 +0T3 const_5 C09 C08 N04 C03 0.000 0.0 1 +0T3 const_6 N04 C05 N06 C07 0.000 0.0 1 +0T3 const_7 C08 C07 N06 C05 0.000 0.0 1 +0T3 const_8 N06 C07 C08 C09 180.000 0.0 1 +0T3 sp2_sp3_3 N04 C08 C09 C01 0.000 20.0 6 +0T3 const_9 C15 C10 C11 C12 0.000 0.0 1 +0T3 const_10 C11 C10 C15 C14 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -192,52 +229,78 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -0T3 chir_1 C03 N04 C10 C02 negative +0T3 chir_1 C03 N04 C10 C02 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0T3 plan-1 C03 0.020 -0T3 plan-1 C10 0.020 -0T3 plan-1 C11 0.020 -0T3 plan-1 C12 0.020 -0T3 plan-1 C13 0.020 -0T3 plan-1 C14 0.020 -0T3 plan-1 C15 0.020 -0T3 plan-1 C16 0.020 -0T3 plan-1 H10 0.020 -0T3 plan-1 H11 0.020 -0T3 plan-1 H12 0.020 -0T3 plan-1 H13 0.020 -0T3 plan-2 C03 0.020 -0T3 plan-2 C05 0.020 -0T3 plan-2 C07 0.020 -0T3 plan-2 C08 0.020 -0T3 plan-2 C09 0.020 -0T3 plan-2 H6 0.020 -0T3 plan-2 H7 0.020 -0T3 plan-2 N04 0.020 -0T3 plan-2 N06 0.020 +0T3 plan-1 C03 0.020 +0T3 plan-1 C10 0.020 +0T3 plan-1 C11 0.020 +0T3 plan-1 C12 0.020 +0T3 plan-1 C13 0.020 +0T3 plan-1 C14 0.020 +0T3 plan-1 C15 0.020 +0T3 plan-1 C16 0.020 +0T3 plan-1 H10 0.020 +0T3 plan-1 H11 0.020 +0T3 plan-1 H12 0.020 +0T3 plan-1 H13 0.020 +0T3 plan-2 C03 0.020 +0T3 plan-2 C05 0.020 +0T3 plan-2 C07 0.020 +0T3 plan-2 C08 0.020 +0T3 plan-2 C09 0.020 +0T3 plan-2 H6 0.020 +0T3 plan-2 H7 0.020 +0T3 plan-2 N04 0.020 +0T3 plan-2 N06 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0T3 ring-1 C01 NO +0T3 ring-1 C02 NO +0T3 ring-1 C03 NO +0T3 ring-1 N04 NO +0T3 ring-1 C08 NO +0T3 ring-1 C09 NO +0T3 ring-2 C10 YES +0T3 ring-2 C11 YES +0T3 ring-2 C12 YES +0T3 ring-2 C13 YES +0T3 ring-2 C14 YES +0T3 ring-2 C15 YES +0T3 ring-3 N04 YES +0T3 ring-3 C05 YES +0T3 ring-3 N06 YES +0T3 ring-3 C07 YES +0T3 ring-3 C08 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0T3 SMILES ACDLabs 12.01 N#Cc1ccc(cc1)C3n2cncc2CCC3 -0T3 InChI InChI 1.03 InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2/t14-/m1/s1 -0T3 InChIKey InChI 1.03 CLPFFLWZZBQMAO-CQSZACIVSA-N -0T3 SMILES_CANONICAL CACTVS 3.370 N#Cc1ccc(cc1)[C@H]2CCCc3cncn23 -0T3 SMILES CACTVS 3.370 N#Cc1ccc(cc1)[CH]2CCCc3cncn23 -0T3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(ccc1C#N)[C@H]2CCCc3n2cnc3 -0T3 SMILES "OpenEye OEToolkits" 1.7.6 c1cc(ccc1C#N)C2CCCc3n2cnc3 +0T3 SMILES ACDLabs 12.01 "N#Cc1ccc(cc1)C3n2cncc2CCC3" +0T3 InChI InChI 1.03 "InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2/t14-/m1/s1" +0T3 InChIKey InChI 1.03 CLPFFLWZZBQMAO-CQSZACIVSA-N +0T3 SMILES_CANONICAL CACTVS 3.370 "N#Cc1ccc(cc1)[C@H]2CCCc3cncn23" +0T3 SMILES CACTVS 3.370 "N#Cc1ccc(cc1)[CH]2CCCc3cncn23" +0T3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C#N)[C@H]2CCCc3n2cnc3" +0T3 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C#N)C2CCCc3n2cnc3" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0T3 acedrg 243 "dictionary generator" -0T3 acedrg_database 11 "data source" -0T3 rdkit 2017.03.2 "Chemoinformatics tool" -0T3 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0T3 acedrg 326 "dictionary generator" +0T3 acedrg_database 12 "data source" +0T3 rdkit 2023.03.3 "Chemoinformatics tool" +0T3 servalcat 0.4.120 'optimization tool' diff --git a/0/0TM.cif b/0/0TM.cif index 8c136ea22..6f9710423 100644 --- a/0/0TM.cif +++ b/0/0TM.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,125 +7,179 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0TM 0TM 2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide NON-POLYMER 47 29 . -# +0TM 0TM "2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide" NON-POLYMER 47 29 . + data_comp_0TM -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0TM C14 C CH3 0 35.990 8.116 26.171 -0TM O1 O O2 0 36.118 9.139 25.183 -0TM C5 C CR6 0 35.107 10.055 25.051 -0TM C4 C CR16 0 33.755 9.769 25.172 -0TM C6 C CR6 0 35.510 11.379 24.753 -0TM O2 O O2 0 36.850 11.609 24.649 -0TM C17 C CH3 0 37.329 12.434 23.587 -0TM C1 C CR16 0 34.557 12.374 24.607 -0TM C2 C CR6 0 33.207 12.064 24.736 -0TM CL CL CL 0 32.044 13.341 24.536 -0TM C3 C CR6 0 32.783 10.764 25.011 -0TM C7 C CR6 0 31.350 10.427 25.169 -0TM N1 N NRD6 0 30.944 10.147 26.429 -0TM C9 C CR56 0 30.421 10.367 24.114 -0TM C12 C CR5 0 30.391 10.570 22.698 -0TM C13 C CSP 0 31.483 10.937 21.863 -0TM N4 N NSP 0 32.384 11.224 21.208 -0TM C11 C CR15 0 29.096 10.343 22.270 -0TM N3 N NR5 0 28.327 10.012 23.353 -0TM C10 C CR56 0 29.100 10.020 24.477 -0TM N2 N NRD6 0 28.698 9.746 25.732 -0TM C8 C CR6 0 29.663 9.842 26.640 -0TM S S S2 0 29.223 9.476 28.314 -0TM C15 C CH2 0 29.297 7.732 28.793 -0TM C16 C C 0 28.538 6.856 27.823 -0TM O3 O O 0 27.421 6.465 28.158 -0TM N5 N N 0 29.036 6.586 26.580 -0TM C18 C CH3 0 30.436 6.621 26.159 -0TM C19 C CH3 0 28.173 6.117 25.495 -0TM H1 H H 0 35.357 7.447 25.862 -0TM H2 H H 0 35.671 8.503 27.003 -0TM H3 H H 0 36.855 7.699 26.318 -0TM H4 H H 0 33.480 8.887 25.364 -0TM H5 H H 0 37.146 13.365 23.794 -0TM H6 H H 0 36.884 12.192 22.758 -0TM H7 H H 0 38.287 12.308 23.489 -0TM H8 H H 0 34.820 13.253 24.415 -0TM H9 H H 0 28.774 10.400 21.388 -0TM H10 H H 0 27.465 9.823 23.325 -0TM H11 H H 0 28.914 7.637 29.679 -0TM H12 H H 0 30.224 7.454 28.845 -0TM H13 H H 0 31.017 6.739 26.922 -0TM H14 H H 0 30.569 7.354 25.537 -0TM H15 H H 0 30.661 5.785 25.717 -0TM H16 H H 0 27.266 6.439 25.626 -0TM H17 H H 0 28.171 5.146 25.482 -0TM H18 H H 0 28.507 6.449 24.644 +0TM C14 C14 C CH3 0 -5.105 2.320 1.745 +0TM O1 O1 O O 0 -5.183 1.376 0.668 +0TM C5 C5 C CR6 0 -4.069 0.740 0.170 +0TM C4 C4 C CR16 0 -2.748 0.928 0.546 +0TM C6 C6 C CR6 0 -4.367 -0.198 -0.835 +0TM O2 O2 O O 0 -5.712 -0.280 -1.089 +0TM C17 C17 C CH3 0 -6.255 -1.158 -2.082 +0TM C1 C1 C CR16 0 -3.340 -0.915 -1.428 +0TM C2 C2 C CR6 0 -2.032 -0.703 -1.040 +0TM CL CL CL CL 0 -0.807 -1.643 -1.834 +0TM C3 C3 C CR6 0 -1.697 0.238 -0.066 +0TM C7 C7 C CR6 0 -0.305 0.483 0.404 +0TM N1 N1 N N20 0 0.624 0.678 -0.552 +0TM C9 C9 C CR56 0 0.070 0.693 1.764 +0TM C12 C12 C CR5 0 -0.492 0.638 3.090 +0TM C13 C13 C CSP 0 -1.806 0.339 3.542 +0TM N4 N4 N NSP 0 -2.862 0.096 3.907 +0TM C11 C11 C CR15 0 0.513 0.919 3.996 +0TM N3 N3 N NH1 0 1.674 1.138 3.320 +0TM C10 C10 C CR56 0 1.438 1.001 1.985 +0TM N2 N2 N N20 0 2.361 1.164 1.025 +0TM C8 C8 C CR6 0 1.913 0.918 -0.189 +0TM S S S S2 0 3.176 1.168 -1.385 +0TM C15 C15 C CH2 0 3.008 -0.248 -2.488 +0TM C16 C16 C C 0 3.883 -1.348 -1.893 +0TM O3 O3 O O 0 3.219 -2.216 -1.331 +0TM N5 N5 N NH0 0 5.240 -1.368 -1.842 +0TM C18 C18 C CH3 0 5.902 -2.190 -0.797 +0TM C19 C19 C CH3 0 6.180 -0.595 -2.699 +0TM H1 H1 H H 0 -4.716 1.892 2.525 +0TM H2 H2 H H 0 -5.997 2.635 1.962 +0TM H3 H3 H H 0 -4.553 3.073 1.478 +0TM H4 H4 H H 0 -2.541 1.572 1.201 +0TM H5 H5 H H 0 -5.888 -0.932 -2.952 +0TM H6 H6 H H 0 -7.221 -1.059 -2.105 +0TM H7 H7 H H 0 -6.030 -2.077 -1.863 +0TM H8 H8 H H 0 -3.524 -1.547 -2.095 +0TM H9 H9 H H 0 0.412 0.956 4.928 +0TM H10 H10 H H 0 2.451 1.353 3.682 +0TM H11 H11 H H 0 2.073 -0.514 -2.531 +0TM H12 H12 H H 0 3.297 0.005 -3.382 +0TM H13 H13 H H 0 6.868 -2.048 -0.810 +0TM H14 H14 H H 0 5.716 -3.131 -0.958 +0TM H15 H15 H H 0 5.555 -1.939 0.078 +0TM H16 H16 H H 0 5.692 -0.139 -3.404 +0TM H17 H17 H H 0 6.829 -1.200 -3.104 +0TM H18 H18 H H 0 6.650 0.065 -2.157 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0TM C14 C(OC[6a])(H)3 +0TM O1 O(C[6a]C[6a]2)(CH3) +0TM C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|H<1>,2|C<3>} +0TM C4 C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(H){1|Cl<1>,1|N<2>,1|O<2>,2|C<3>} +0TM C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|Cl<1>,1|C<3>,1|H<1>} +0TM O2 O(C[6a]C[6a]2)(CH3) +0TM C17 C(OC[6a])(H)3 +0TM C1 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(H){1|O<2>,2|C<3>} +0TM C2 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(Cl){1|H<1>,1|N<2>,1|O<2>,2|C<3>} +0TM CL Cl(C[6a]C[6a]2) +0TM C3 C[6a](C[6a]C[5a,6a]N[6a])(C[6a]C[6a]Cl)(C[6a]C[6a]H){1|H<1>,1|O<2>,4|C<3>} +0TM C7 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(N[6a]C[6a]){1|Cl<1>,1|C<2>,1|H<1>,1|N<2>,1|N<3>,1|S<2>,3|C<3>} +0TM N1 N[6a](C[6a]C[5a,6a]C[6a])(C[6a]N[6a]S){4|C<3>} +0TM C9 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]C){2|H<1>,3|C<3>} +0TM C12 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN){1|C<3>,1|H<1>,2|N<2>} +0TM C13 C(C[5a]C[5a,6a]C[5a])(N) +0TM N4 N(CC[5a]) +0TM C11 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>} +0TM N3 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|C<2>,2|C<3>} +0TM C10 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<2>,1|C<3>,1|H<1>,1|N<2>,1|S<2>} +0TM N2 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]S){1|H<1>,3|C<3>} +0TM C8 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(SC){1|N<3>,2|C<3>} +0TM S S(C[6a]N[6a]2)(CCHH) +0TM C15 C(SC[6a])(CNO)(H)2 +0TM C16 C(CHHS)(NCC)(O) +0TM O3 O(CCN) +0TM N5 N(CH3)2(CCO) +0TM C18 C(NCC)(H)3 +0TM C19 C(NCC)(H)3 +0TM H1 H(CHHO) +0TM H2 H(CHHO) +0TM H3 H(CHHO) +0TM H4 H(C[6a]C[6a]2) +0TM H5 H(CHHO) +0TM H6 H(CHHO) +0TM H7 H(CHHO) +0TM H8 H(C[6a]C[6a]2) +0TM H9 H(C[5a]C[5a]N[5a]) +0TM H10 H(N[5a]C[5a,6a]C[5a]) +0TM H11 H(CCHS) +0TM H12 H(CCHS) +0TM H13 H(CHHN) +0TM H14 H(CHHN) +0TM H15 H(CHHN) +0TM H16 H(CHHN) +0TM H17 H(CHHN) +0TM H18 H(CHHN) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0TM C13 N4 TRIPLE n 1.149 0.0200 1.149 0.0200 -0TM C12 C13 SINGLE n 1.423 0.0100 1.423 0.0100 -0TM C12 C11 DOUBLE y 1.379 0.0200 1.379 0.0200 -0TM C11 N3 SINGLE y 1.364 0.0124 1.364 0.0124 -0TM C9 C12 SINGLE y 1.436 0.0137 1.436 0.0137 -0TM O2 C17 SINGLE n 1.424 0.0117 1.424 0.0117 -0TM C6 O2 SINGLE n 1.360 0.0100 1.360 0.0100 -0TM C14 O1 SINGLE n 1.424 0.0117 1.424 0.0117 -0TM O1 C5 SINGLE n 1.367 0.0100 1.367 0.0100 -0TM C5 C6 DOUBLE y 1.408 0.0100 1.408 0.0100 -0TM C6 C1 SINGLE y 1.380 0.0100 1.380 0.0100 -0TM C5 C4 SINGLE y 1.381 0.0100 1.381 0.0100 -0TM C1 C2 DOUBLE y 1.387 0.0109 1.387 0.0109 -0TM N3 C10 SINGLE y 1.363 0.0100 1.363 0.0100 -0TM C4 C3 DOUBLE y 1.397 0.0100 1.397 0.0100 -0TM C9 C10 DOUBLE y 1.413 0.0133 1.413 0.0133 -0TM C7 C9 SINGLE y 1.403 0.0100 1.403 0.0100 -0TM C2 C3 SINGLE y 1.391 0.0100 1.391 0.0100 -0TM C2 CL SINGLE n 1.738 0.0114 1.738 0.0114 -0TM C3 C7 SINGLE n 1.480 0.0100 1.480 0.0100 -0TM C10 N2 SINGLE y 1.343 0.0100 1.343 0.0100 -0TM C7 N1 DOUBLE y 1.349 0.0100 1.349 0.0100 -0TM N2 C8 DOUBLE y 1.324 0.0100 1.324 0.0100 -0TM N1 C8 SINGLE y 1.330 0.0100 1.330 0.0100 -0TM C8 S SINGLE n 1.772 0.0127 1.772 0.0127 -0TM C16 O3 DOUBLE n 1.229 0.0102 1.229 0.0102 -0TM N5 C19 SINGLE n 1.458 0.0101 1.458 0.0101 -0TM C16 N5 SINGLE n 1.326 0.0200 1.326 0.0200 -0TM C15 C16 SINGLE n 1.504 0.0139 1.504 0.0139 -0TM N5 C18 SINGLE n 1.458 0.0101 1.458 0.0101 -0TM S C15 SINGLE n 1.809 0.0191 1.809 0.0191 -0TM C14 H1 SINGLE n 1.089 0.0100 0.971 0.0157 -0TM C14 H2 SINGLE n 1.089 0.0100 0.971 0.0157 -0TM C14 H3 SINGLE n 1.089 0.0100 0.971 0.0157 -0TM C4 H4 SINGLE n 1.082 0.0130 0.944 0.0200 -0TM C17 H5 SINGLE n 1.089 0.0100 0.971 0.0157 -0TM C17 H6 SINGLE n 1.089 0.0100 0.971 0.0157 -0TM C17 H7 SINGLE n 1.089 0.0100 0.971 0.0157 -0TM C1 H8 SINGLE n 1.082 0.0130 0.938 0.0102 -0TM C11 H9 SINGLE n 1.082 0.0130 0.941 0.0142 -0TM N3 H10 SINGLE n 1.016 0.0100 0.883 0.0200 -0TM C15 H11 SINGLE n 1.089 0.0100 0.970 0.0100 -0TM C15 H12 SINGLE n 1.089 0.0100 0.970 0.0100 -0TM C18 H13 SINGLE n 1.089 0.0100 0.971 0.0181 -0TM C18 H14 SINGLE n 1.089 0.0100 0.971 0.0181 -0TM C18 H15 SINGLE n 1.089 0.0100 0.971 0.0181 -0TM C19 H16 SINGLE n 1.089 0.0100 0.971 0.0181 -0TM C19 H17 SINGLE n 1.089 0.0100 0.971 0.0181 -0TM C19 H18 SINGLE n 1.089 0.0100 0.971 0.0181 +0TM C13 N4 TRIPLE n 1.143 0.0100 1.143 0.0100 +0TM C12 C13 SINGLE n 1.421 0.0100 1.421 0.0100 +0TM C12 C11 DOUBLE y 1.385 0.0142 1.385 0.0142 +0TM C11 N3 SINGLE y 1.365 0.0124 1.365 0.0124 +0TM C9 C12 SINGLE y 1.436 0.0100 1.436 0.0100 +0TM O2 C17 SINGLE n 1.424 0.0142 1.424 0.0142 +0TM C6 O2 SINGLE n 1.361 0.0100 1.361 0.0100 +0TM C14 O1 SINGLE n 1.424 0.0142 1.424 0.0142 +0TM O1 C5 SINGLE n 1.367 0.0100 1.367 0.0100 +0TM C5 C6 DOUBLE y 1.407 0.0100 1.407 0.0100 +0TM C6 C1 SINGLE y 1.379 0.0100 1.379 0.0100 +0TM C5 C4 SINGLE y 1.381 0.0100 1.381 0.0100 +0TM C1 C2 DOUBLE y 1.379 0.0100 1.379 0.0100 +0TM N3 C10 SINGLE y 1.363 0.0100 1.363 0.0100 +0TM C4 C3 DOUBLE y 1.396 0.0100 1.396 0.0100 +0TM C9 C10 DOUBLE y 1.419 0.0163 1.419 0.0163 +0TM C7 C9 SINGLE y 1.405 0.0157 1.405 0.0157 +0TM C2 C3 SINGLE y 1.391 0.0100 1.391 0.0100 +0TM C2 CL SINGLE n 1.735 0.0131 1.735 0.0131 +0TM C3 C7 SINGLE n 1.479 0.0100 1.479 0.0100 +0TM C10 N2 SINGLE y 1.346 0.0100 1.346 0.0100 +0TM C7 N1 DOUBLE y 1.338 0.0127 1.338 0.0127 +0TM N2 C8 DOUBLE y 1.321 0.0100 1.321 0.0100 +0TM N1 C8 SINGLE y 1.356 0.0119 1.356 0.0119 +0TM C8 S SINGLE n 1.756 0.0101 1.756 0.0101 +0TM C16 O3 DOUBLE n 1.226 0.0100 1.226 0.0100 +0TM N5 C19 SINGLE n 1.450 0.0200 1.450 0.0200 +0TM C16 N5 SINGLE n 1.343 0.0100 1.343 0.0100 +0TM C15 C16 SINGLE n 1.517 0.0117 1.517 0.0117 +0TM N5 C18 SINGLE n 1.450 0.0200 1.450 0.0200 +0TM S C15 SINGLE n 1.803 0.0100 1.803 0.0100 +0TM C14 H1 SINGLE n 1.092 0.0100 0.971 0.0159 +0TM C14 H2 SINGLE n 1.092 0.0100 0.971 0.0159 +0TM C14 H3 SINGLE n 1.092 0.0100 0.971 0.0159 +0TM C4 H4 SINGLE n 1.085 0.0150 0.945 0.0165 +0TM C17 H5 SINGLE n 1.092 0.0100 0.971 0.0159 +0TM C17 H6 SINGLE n 1.092 0.0100 0.971 0.0159 +0TM C17 H7 SINGLE n 1.092 0.0100 0.971 0.0159 +0TM C1 H8 SINGLE n 1.085 0.0150 0.937 0.0111 +0TM C11 H9 SINGLE n 1.085 0.0150 0.938 0.0112 +0TM N3 H10 SINGLE n 1.013 0.0120 0.884 0.0200 +0TM C15 H11 SINGLE n 1.092 0.0100 0.973 0.0100 +0TM C15 H12 SINGLE n 1.092 0.0100 0.973 0.0100 +0TM C18 H13 SINGLE n 1.092 0.0100 0.973 0.0189 +0TM C18 H14 SINGLE n 1.092 0.0100 0.973 0.0189 +0TM C18 H15 SINGLE n 1.092 0.0100 0.973 0.0189 +0TM C19 H16 SINGLE n 1.092 0.0100 0.973 0.0189 +0TM C19 H17 SINGLE n 1.092 0.0100 0.973 0.0189 +0TM C19 H18 SINGLE n 1.092 0.0100 0.973 0.0189 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -134,87 +187,88 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0TM O1 C14 H1 109.428 1.50 -0TM O1 C14 H2 109.428 1.50 -0TM O1 C14 H3 109.428 1.50 -0TM H1 C14 H2 109.509 1.50 -0TM H1 C14 H3 109.509 1.50 -0TM H2 C14 H3 109.509 1.50 -0TM C14 O1 C5 117.276 1.50 -0TM O1 C5 C6 115.567 1.50 -0TM O1 C5 C4 124.985 1.50 -0TM C6 C5 C4 119.448 1.50 -0TM C5 C4 C3 120.678 1.50 -0TM C5 C4 H4 119.709 1.50 -0TM C3 C4 H4 119.613 1.50 -0TM O2 C6 C5 116.902 1.50 -0TM O2 C6 C1 122.819 3.00 -0TM C5 C6 C1 120.279 1.50 -0TM C17 O2 C6 117.276 1.50 -0TM O2 C17 H5 109.428 1.50 -0TM O2 C17 H6 109.428 1.50 -0TM O2 C17 H7 109.428 1.50 -0TM H5 C17 H6 109.509 1.50 -0TM H5 C17 H7 109.509 1.50 -0TM H6 C17 H7 109.509 1.50 -0TM C6 C1 C2 119.558 1.50 -0TM C6 C1 H8 120.047 1.50 -0TM C2 C1 H8 120.394 1.50 -0TM C1 C2 C3 121.801 1.50 -0TM C1 C2 CL 118.718 1.50 -0TM C3 C2 CL 119.481 1.50 -0TM C4 C3 C2 118.235 1.50 -0TM C4 C3 C7 120.759 1.50 -0TM C2 C3 C7 121.005 1.50 -0TM C9 C7 C3 123.696 1.50 -0TM C9 C7 N1 119.598 1.50 -0TM C3 C7 N1 116.706 1.50 -0TM C7 N1 C8 118.283 1.50 -0TM C12 C9 C10 106.895 1.50 -0TM C12 C9 C7 136.377 2.71 -0TM C10 C9 C7 116.728 1.50 -0TM C13 C12 C11 125.196 2.24 -0TM C13 C12 C9 126.649 1.50 -0TM C11 C12 C9 108.156 1.50 -0TM N4 C13 C12 178.257 1.50 -0TM C12 C11 N3 107.990 1.50 -0TM C12 C11 H9 127.323 1.50 -0TM N3 C11 H9 124.687 1.50 -0TM C11 N3 C10 108.440 1.50 -0TM C11 N3 H10 125.658 1.67 -0TM C10 N3 H10 125.902 1.50 -0TM N3 C10 C9 108.519 1.50 -0TM N3 C10 N2 126.439 1.65 -0TM C9 C10 N2 125.042 1.50 -0TM C10 N2 C8 113.531 1.50 -0TM N2 C8 N1 126.818 1.50 -0TM N2 C8 S 116.591 3.00 -0TM N1 C8 S 116.591 3.00 -0TM C8 S C15 120.000 3.00 -0TM C16 C15 S 111.968 3.00 -0TM C16 C15 H11 109.591 1.50 -0TM C16 C15 H12 109.591 1.50 -0TM S C15 H11 109.066 1.50 -0TM S C15 H12 109.066 1.50 -0TM H11 C15 H12 107.945 1.50 -0TM O3 C16 N5 121.953 2.26 -0TM O3 C16 C15 119.589 1.50 -0TM N5 C16 C15 118.458 1.76 -0TM C19 N5 C16 121.452 3.00 -0TM C19 N5 C18 117.097 3.00 -0TM C16 N5 C18 121.452 3.00 -0TM N5 C18 H13 109.484 1.50 -0TM N5 C18 H14 109.484 1.50 -0TM N5 C18 H15 109.484 1.50 -0TM H13 C18 H14 109.408 1.50 -0TM H13 C18 H15 109.408 1.50 -0TM H14 C18 H15 109.408 1.50 -0TM N5 C19 H16 109.484 1.50 -0TM N5 C19 H17 109.484 1.50 -0TM N5 C19 H18 109.484 1.50 -0TM H16 C19 H17 109.408 1.50 -0TM H16 C19 H18 109.408 1.50 -0TM H17 C19 H18 109.408 1.50 +0TM O1 C14 H1 109.437 1.50 +0TM O1 C14 H2 109.437 1.50 +0TM O1 C14 H3 109.437 1.50 +0TM H1 C14 H2 109.501 1.55 +0TM H1 C14 H3 109.501 1.55 +0TM H2 C14 H3 109.501 1.55 +0TM C14 O1 C5 117.201 1.50 +0TM O1 C5 C6 115.580 1.50 +0TM O1 C5 C4 124.950 1.50 +0TM C6 C5 C4 119.470 1.50 +0TM C5 C4 C3 120.672 1.50 +0TM C5 C4 H4 119.676 1.50 +0TM C3 C4 H4 119.652 1.50 +0TM O2 C6 C5 114.990 1.50 +0TM O2 C6 C1 124.731 1.50 +0TM C5 C6 C1 120.279 1.50 +0TM C17 O2 C6 117.201 1.50 +0TM O2 C17 H5 109.437 1.50 +0TM O2 C17 H6 109.437 1.50 +0TM O2 C17 H7 109.437 1.50 +0TM H5 C17 H6 109.501 1.55 +0TM H5 C17 H7 109.501 1.55 +0TM H6 C17 H7 109.501 1.55 +0TM C6 C1 C2 119.515 1.50 +0TM C6 C1 H8 120.180 1.50 +0TM C2 C1 H8 120.305 1.50 +0TM C1 C2 C3 121.723 1.50 +0TM C1 C2 CL 118.339 1.50 +0TM C3 C2 CL 119.937 1.50 +0TM C4 C3 C2 118.341 1.50 +0TM C4 C3 C7 120.689 2.34 +0TM C2 C3 C7 120.970 2.03 +0TM C9 C7 C3 123.674 1.50 +0TM C9 C7 N1 119.644 1.50 +0TM C3 C7 N1 116.682 1.50 +0TM C7 N1 C8 118.247 1.50 +0TM C12 C9 C10 107.354 3.00 +0TM C12 C9 C7 135.905 3.00 +0TM C10 C9 C7 116.741 1.50 +0TM C13 C12 C11 125.466 3.00 +0TM C13 C12 C9 126.776 3.00 +0TM C11 C12 C9 107.757 1.50 +0TM N4 C13 C12 180.000 3.00 +0TM C12 C11 N3 107.994 3.00 +0TM C12 C11 H9 126.356 3.00 +0TM N3 C11 H9 125.650 1.50 +0TM C11 N3 C10 108.460 1.50 +0TM C11 N3 H10 126.012 1.50 +0TM C10 N3 H10 125.520 1.50 +0TM N3 C10 C9 108.442 1.50 +0TM N3 C10 N2 126.557 2.85 +0TM C9 C10 N2 125.001 1.50 +0TM C10 N2 C8 113.583 1.50 +0TM N2 C8 N1 126.784 1.50 +0TM N2 C8 S 117.976 3.00 +0TM N1 C8 S 115.240 3.00 +0TM C8 S C15 102.200 1.55 +0TM C16 C15 S 111.458 3.00 +0TM C16 C15 H11 109.910 3.00 +0TM C16 C15 H12 109.910 3.00 +0TM S C15 H11 108.944 1.50 +0TM S C15 H12 108.944 1.50 +0TM H11 C15 H12 108.257 2.28 +0TM O3 C16 N5 121.546 3.00 +0TM O3 C16 C15 120.223 3.00 +0TM N5 C16 C15 118.231 3.00 +0TM C19 N5 C16 121.486 3.00 +0TM C19 N5 C18 117.029 3.00 +0TM C16 N5 C18 121.486 3.00 +0TM N5 C18 H13 109.501 1.50 +0TM N5 C18 H14 109.501 1.50 +0TM N5 C18 H15 109.501 1.50 +0TM H13 C18 H14 109.430 1.62 +0TM H13 C18 H15 109.430 1.62 +0TM H14 C18 H15 109.430 1.62 +0TM N5 C19 H16 109.501 1.50 +0TM N5 C19 H17 109.501 1.50 +0TM N5 C19 H18 109.501 1.50 +0TM H16 C19 H17 109.430 1.62 +0TM H16 C19 H18 109.430 1.62 +0TM H17 C19 H18 109.430 1.62 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -225,92 +279,123 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0TM sp3_sp3_6 H1 C14 O1 C5 -60.000 10.0 3 -0TM sp2_sp2_5 C4 C3 C7 C9 180.000 5.0 2 -0TM const_55 C9 C7 N1 C8 0.000 10.0 2 -0TM const_20 C3 C7 C9 C12 0.000 10.0 2 -0TM const_30 S C8 N1 C7 180.000 10.0 2 -0TM const_sp2_sp2_3 C13 C12 C9 C10 180.000 5.0 2 -0TM const_21 N3 C10 C9 C12 0.000 10.0 2 -0TM other_tor_1 N4 C13 C12 C11 90.000 10.0 1 -0TM const_sp2_sp2_6 N3 C11 C12 C13 180.000 5.0 2 -0TM const_sp2_sp2_9 C12 C11 N3 C10 0.000 5.0 2 -0TM const_13 C9 C10 N3 C11 0.000 10.0 2 -0TM const_26 N3 C10 N2 C8 180.000 10.0 2 -0TM sp2_sp2_3 C6 C5 O1 C14 180.000 5.0 2 -0TM const_28 S C8 N2 C10 180.000 10.0 2 -0TM sp2_sp2_9 N2 C8 S C15 180.000 5.0 2 -0TM sp3_sp3_9 C16 C15 S C8 180.000 10.0 3 -0TM sp2_sp3_8 O3 C16 C15 S 120.000 10.0 6 -0TM sp2_sp2_13 O3 C16 N5 C19 0.000 5.0 2 -0TM sp2_sp3_13 C19 N5 C18 H13 0.000 10.0 6 -0TM sp2_sp3_1 C16 N5 C19 H16 0.000 10.0 6 -0TM const_52 C3 C4 C5 O1 180.000 10.0 2 -0TM const_34 O1 C5 C6 O2 0.000 10.0 2 -0TM const_47 C2 C3 C4 C5 0.000 10.0 2 -0TM sp2_sp2_1 C5 C6 O2 C17 180.000 5.0 2 -0TM const_36 C2 C1 C6 O2 180.000 10.0 2 -0TM sp3_sp3_2 H5 C17 O2 C6 -60.000 10.0 3 -0TM const_40 C6 C1 C2 CL 180.000 10.0 2 -0TM const_45 CL C2 C3 C4 180.000 10.0 2 +0TM sp2_sp3_1 H1 C14 O1 C5 -60.000 20.0 3 +0TM sp2_sp2_1 C4 C3 C7 C9 180.000 5.0 2 +0TM const_0 C9 C7 N1 C8 0.000 0.0 1 +0TM const_1 C3 C7 C9 C12 0.000 0.0 1 +0TM const_2 S C8 N1 C7 180.000 0.0 1 +0TM const_3 C13 C12 C9 C10 180.000 0.0 1 +0TM const_4 N3 C10 C9 C12 0.000 0.0 1 +0TM const_5 N3 C11 C12 C13 180.000 0.0 1 +0TM const_6 C12 C11 N3 C10 0.000 0.0 1 +0TM const_7 C9 C10 N3 C11 0.000 0.0 1 +0TM const_8 N3 C10 N2 C8 180.000 0.0 1 +0TM sp2_sp2_2 C6 C5 O1 C14 180.000 5.0 2 +0TM const_9 S C8 N2 C10 180.000 0.0 1 +0TM sp2_sp2_3 N2 C8 S C15 180.000 5.0 2 +0TM sp2_sp3_2 C16 C15 S C8 180.000 20.0 3 +0TM sp2_sp3_3 O3 C16 C15 S 120.000 20.0 6 +0TM sp2_sp2_4 O3 C16 N5 C19 0.000 5.0 2 +0TM sp2_sp3_4 C19 N5 C18 H13 0.000 20.0 6 +0TM sp2_sp3_5 C16 N5 C19 H16 0.000 20.0 6 +0TM const_10 C3 C4 C5 O1 180.000 0.0 1 +0TM const_11 O1 C5 C6 O2 0.000 0.0 1 +0TM const_12 C2 C3 C4 C5 0.000 0.0 1 +0TM sp2_sp2_5 C5 C6 O2 C17 180.000 5.0 2 +0TM const_13 C2 C1 C6 O2 180.000 0.0 1 +0TM sp2_sp3_6 H5 C17 O2 C6 -60.000 20.0 3 +0TM const_14 C6 C1 C2 CL 180.000 0.0 1 +0TM const_15 CL C2 C3 C4 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0TM plan-1 C10 0.020 -0TM plan-1 C11 0.020 -0TM plan-1 C12 0.020 -0TM plan-1 C13 0.020 -0TM plan-1 C3 0.020 -0TM plan-1 C7 0.020 -0TM plan-1 C8 0.020 -0TM plan-1 C9 0.020 -0TM plan-1 H10 0.020 -0TM plan-1 H9 0.020 -0TM plan-1 N1 0.020 -0TM plan-1 N2 0.020 -0TM plan-1 N3 0.020 -0TM plan-1 S 0.020 -0TM plan-2 C1 0.020 -0TM plan-2 C2 0.020 -0TM plan-2 C3 0.020 -0TM plan-2 C4 0.020 -0TM plan-2 C5 0.020 -0TM plan-2 C6 0.020 -0TM plan-2 C7 0.020 -0TM plan-2 CL 0.020 -0TM plan-2 H4 0.020 -0TM plan-2 H8 0.020 -0TM plan-2 O1 0.020 -0TM plan-2 O2 0.020 -0TM plan-3 C15 0.020 -0TM plan-3 C16 0.020 -0TM plan-3 N5 0.020 -0TM plan-3 O3 0.020 -0TM plan-4 C16 0.020 -0TM plan-4 C18 0.020 -0TM plan-4 C19 0.020 -0TM plan-4 N5 0.020 +0TM plan-1 C1 0.020 +0TM plan-1 C2 0.020 +0TM plan-1 C3 0.020 +0TM plan-1 C4 0.020 +0TM plan-1 C5 0.020 +0TM plan-1 C6 0.020 +0TM plan-1 C7 0.020 +0TM plan-1 CL 0.020 +0TM plan-1 H4 0.020 +0TM plan-1 H8 0.020 +0TM plan-1 O1 0.020 +0TM plan-1 O2 0.020 +0TM plan-2 C10 0.020 +0TM plan-2 C12 0.020 +0TM plan-2 C3 0.020 +0TM plan-2 C7 0.020 +0TM plan-2 C8 0.020 +0TM plan-2 C9 0.020 +0TM plan-2 N1 0.020 +0TM plan-2 N2 0.020 +0TM plan-2 N3 0.020 +0TM plan-2 S 0.020 +0TM plan-3 C10 0.020 +0TM plan-3 C11 0.020 +0TM plan-3 C12 0.020 +0TM plan-3 C13 0.020 +0TM plan-3 C7 0.020 +0TM plan-3 C9 0.020 +0TM plan-3 H10 0.020 +0TM plan-3 H9 0.020 +0TM plan-3 N2 0.020 +0TM plan-3 N3 0.020 +0TM plan-4 C15 0.020 +0TM plan-4 C16 0.020 +0TM plan-4 N5 0.020 +0TM plan-4 O3 0.020 +0TM plan-5 C16 0.020 +0TM plan-5 C18 0.020 +0TM plan-5 C19 0.020 +0TM plan-5 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0TM ring-1 C5 YES +0TM ring-1 C4 YES +0TM ring-1 C6 YES +0TM ring-1 C1 YES +0TM ring-1 C2 YES +0TM ring-1 C3 YES +0TM ring-2 C7 YES +0TM ring-2 N1 YES +0TM ring-2 C9 YES +0TM ring-2 C10 YES +0TM ring-2 N2 YES +0TM ring-2 C8 YES +0TM ring-3 C9 YES +0TM ring-3 C12 YES +0TM ring-3 C11 YES +0TM ring-3 N3 YES +0TM ring-3 C10 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0TM SMILES ACDLabs 12.01 Clc3cc(OC)c(OC)cc3c1nc(nc2c1c(C#N)cn2)SCC(=O)N(C)C -0TM InChI InChI 1.03 InChI=1S/C19H18ClN5O3S/c1-25(2)15(26)9-29-19-23-17(16-10(7-21)8-22-18(16)24-19)11-5-13(27-3)14(28-4)6-12(11)20/h5-6,8H,9H2,1-4H3,(H,22,23,24) -0TM InChIKey InChI 1.03 JLZNENFSPWZCAG-UHFFFAOYSA-N -0TM SMILES_CANONICAL CACTVS 3.370 COc1cc(Cl)c(cc1OC)c2nc(SCC(=O)N(C)C)nc3[nH]cc(C#N)c23 -0TM SMILES CACTVS 3.370 COc1cc(Cl)c(cc1OC)c2nc(SCC(=O)N(C)C)nc3[nH]cc(C#N)c23 -0TM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CN(C)C(=O)CSc1nc(c2c(c[nH]c2n1)C#N)c3cc(c(cc3Cl)OC)OC -0TM SMILES "OpenEye OEToolkits" 1.7.6 CN(C)C(=O)CSc1nc(c2c(c[nH]c2n1)C#N)c3cc(c(cc3Cl)OC)OC +0TM SMILES ACDLabs 12.01 "Clc3cc(OC)c(OC)cc3c1nc(nc2c1c(C#N)cn2)SCC(=O)N(C)C" +0TM InChI InChI 1.03 "InChI=1S/C19H18ClN5O3S/c1-25(2)15(26)9-29-19-23-17(16-10(7-21)8-22-18(16)24-19)11-5-13(27-3)14(28-4)6-12(11)20/h5-6,8H,9H2,1-4H3,(H,22,23,24)" +0TM InChIKey InChI 1.03 JLZNENFSPWZCAG-UHFFFAOYSA-N +0TM SMILES_CANONICAL CACTVS 3.370 "COc1cc(Cl)c(cc1OC)c2nc(SCC(=O)N(C)C)nc3[nH]cc(C#N)c23" +0TM SMILES CACTVS 3.370 "COc1cc(Cl)c(cc1OC)c2nc(SCC(=O)N(C)C)nc3[nH]cc(C#N)c23" +0TM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C)C(=O)CSc1nc(c2c(c[nH]c2n1)C#N)c3cc(c(cc3Cl)OC)OC" +0TM SMILES "OpenEye OEToolkits" 1.7.6 "CN(C)C(=O)CSc1nc(c2c(c[nH]c2n1)C#N)c3cc(c(cc3Cl)OC)OC" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0TM acedrg 243 "dictionary generator" -0TM acedrg_database 11 "data source" -0TM rdkit 2017.03.2 "Chemoinformatics tool" -0TM refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0TM acedrg 326 "dictionary generator" +0TM acedrg_database 12 "data source" +0TM rdkit 2023.03.3 "Chemoinformatics tool" +0TM servalcat 0.4.120 'optimization tool' diff --git a/0/0U9.cif b/0/0U9.cif index 386735a54..c9341010b 100644 --- a/0/0U9.cif +++ b/0/0U9.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,116 +7,166 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0U9 0U9 S-bicalutamide NON-POLYMER 43 29 . -# +0U9 0U9 S-bicalutamide NON-POLYMER 43 29 . + data_comp_0U9 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0U9 F1 F F 0 3.296 32.607 -14.261 -0U9 C2 C CT 0 2.022 32.348 -14.540 -0U9 F3 F F 0 1.745 33.068 -15.624 -0U9 F4 F F 0 1.314 32.901 -13.559 -0U9 C5 C CR6 0 1.744 30.860 -14.702 -0U9 C6 C CR16 0 1.240 30.368 -15.913 -0U9 C7 C CR6 0 1.982 29.933 -13.649 -0U9 C8 C CSP 0 2.500 30.360 -12.373 -0U9 N9 N NSP 0 2.874 30.665 -11.330 -0U9 C10 C CR16 0 1.714 28.576 -13.839 -0U9 C11 C CR16 0 1.216 28.121 -15.042 -0U9 C12 C CR6 0 0.979 29.009 -16.086 -0U9 N13 N NH1 0 0.467 28.535 -17.317 -0U9 C14 C C 0 1.031 27.633 -18.159 -0U9 O15 O O 0 2.058 27.022 -17.884 -0U9 C16 C CT 0 0.346 27.391 -19.500 -0U9 O17 O OH1 0 -0.767 28.279 -19.679 -0U9 C18 C CH3 0 1.345 27.740 -20.601 -0U9 C19 C CH2 0 -0.124 25.928 -19.652 -0U9 S20 S S3 0 -1.737 25.505 -19.032 -0U9 O21 O O 0 -1.974 24.125 -19.341 -0U9 O22 O O 0 -2.679 26.471 -19.518 -0U9 C23 C CR6 0 -1.624 25.650 -17.275 -0U9 C24 C CR16 0 -2.164 26.759 -16.629 -0U9 C25 C CR16 0 -1.000 24.640 -16.550 -0U9 C26 C CR16 0 -0.911 24.744 -15.169 -0U9 C27 C CR6 0 -1.450 25.848 -14.556 -0U9 F28 F F 0 -1.359 25.948 -13.202 -0U9 C29 C CR16 0 -2.071 26.857 -15.248 -0U9 H1 H H 0 1.073 30.960 -16.625 -0U9 H2 H H 0 1.871 27.968 -13.146 -0U9 H3 H H 0 1.041 27.205 -15.161 -0U9 H4 H H 0 -0.307 28.870 -17.554 -0U9 H5 H H 0 -1.179 28.098 -20.399 -0U9 H6 H H 0 2.093 27.118 -20.572 -0U9 H7 H H 0 1.672 28.647 -20.470 -0U9 H8 H H 0 0.908 27.677 -21.468 -0U9 H9 H H 0 0.524 25.348 -19.205 -0U9 H10 H H 0 -0.118 25.708 -20.605 -0U9 H11 H H 0 -2.588 27.443 -17.121 -0U9 H12 H H 0 -0.638 23.890 -16.991 -0U9 H13 H H 0 -0.491 24.072 -14.663 -0U9 H14 H H 0 -2.428 27.600 -14.794 +0U9 F1 F1 F F 0 2.485 32.939 -13.867 +0U9 C2 C2 C CT 0 1.372 32.562 -14.475 +0U9 F3 F3 F F 0 1.369 33.255 -15.605 +0U9 F4 F4 F F 0 0.363 33.065 -13.783 +0U9 C5 C5 C CR6 0 1.277 31.068 -14.657 +0U9 C6 C6 C CR16 0 1.186 30.517 -15.926 +0U9 C7 C7 C CR6 0 1.269 30.206 -13.547 +0U9 C8 C8 C CSP 0 1.349 30.702 -12.194 +0U9 N9 N9 N NSP 0 1.413 31.094 -11.123 +0U9 C10 C10 C CR16 0 1.181 28.827 -13.736 +0U9 C11 C11 C CR16 0 1.098 28.297 -15.005 +0U9 C12 C12 C CR6 0 1.131 29.129 -16.121 +0U9 N13 N13 N NH1 0 1.023 28.662 -17.460 +0U9 C14 C14 C C 0 1.257 27.424 -17.985 +0U9 O15 O15 O O 0 1.861 26.536 -17.404 +0U9 C16 C16 C CT 0 0.794 27.226 -19.450 +0U9 O17 O17 O OH1 0 -0.277 28.108 -19.739 +0U9 C18 C18 C CH3 0 2.002 27.558 -20.332 +0U9 C19 C19 C CH2 0 0.342 25.777 -19.717 +0U9 S20 S20 S S3 0 -1.246 25.220 -19.123 +0U9 O21 O21 O O 0 -1.251 23.799 -19.335 +0U9 O22 O22 O O 0 -2.222 26.005 -19.826 +0U9 C23 C23 C CR6 0 -1.405 25.513 -17.391 +0U9 C24 C24 C CR16 0 -2.177 26.569 -16.933 +0U9 C25 C25 C CR16 0 -0.751 24.675 -16.503 +0U9 C26 C26 C CR16 0 -0.869 24.894 -15.141 +0U9 C27 C27 C CR6 0 -1.638 25.946 -14.713 +0U9 F28 F28 F F 0 -1.754 26.163 -13.374 +0U9 C29 C29 C CR16 0 -2.295 26.790 -15.572 +0U9 H1 H1 H H 0 1.201 31.079 -16.680 +0U9 H2 H2 H H 0 1.176 28.252 -12.992 +0U9 H3 H3 H H 0 1.041 27.364 -15.115 +0U9 H4 H4 H H 0 0.753 29.261 -18.050 +0U9 H5 H5 H H 0 -0.939 27.975 -19.234 +0U9 H6 H6 H H 0 2.739 26.957 -20.126 +0U9 H7 H7 H H 0 2.283 28.474 -20.166 +0U9 H8 H8 H H 0 1.763 27.467 -21.271 +0U9 H9 H9 H H 0 1.030 25.156 -19.337 +0U9 H10 H10 H H 0 0.332 25.634 -20.711 +0U9 H11 H11 H H 0 -2.616 27.134 -17.536 +0U9 H12 H12 H H 0 -0.231 23.962 -16.819 +0U9 H13 H13 H H 0 -0.431 24.334 -14.522 +0U9 H14 H14 H H 0 -2.815 27.504 -15.242 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0U9 F1 F(CC[6a]FF) +0U9 C2 C(C[6a]C[6a]2)(F)3 +0U9 F3 F(CC[6a]FF) +0U9 F4 F(CC[6a]FF) +0U9 C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CF3){1|C<3>,1|H<1>,1|N<3>} +0U9 C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +0U9 C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +0U9 C8 C(C[6a]C[6a]2)(N) +0U9 N9 N(CC[6a]) +0U9 C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +0U9 C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +0U9 C12 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|C<4>,1|H<1>} +0U9 N13 N(C[6a]C[6a]2)(CCO)(H) +0U9 C14 C(NC[6a]H)(CCCO)(O) +0U9 O15 O(CCN) +0U9 C16 C(CHHS)(CH3)(CNO)(OH) +0U9 O17 O(CC3)(H) +0U9 C18 C(CCCO)(H)3 +0U9 C19 C(SC[6a]OO)(CCCO)(H)2 +0U9 S20 S(C[6a]C[6a]2)(CCHH)(O)2 +0U9 O21 O(SC[6a]CO) +0U9 O22 O(SC[6a]CO) +0U9 C23 C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>} +0U9 C24 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>} +0U9 C25 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>} +0U9 C26 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +0U9 C27 C[6a](C[6a]C[6a]H)2(F){1|C<3>,2|H<1>} +0U9 F28 F(C[6a]C[6a]2) +0U9 C29 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +0U9 H1 H(C[6a]C[6a]2) +0U9 H2 H(C[6a]C[6a]2) +0U9 H3 H(C[6a]C[6a]2) +0U9 H4 H(NC[6a]C) +0U9 H5 H(OC) +0U9 H6 H(CCHH) +0U9 H7 H(CCHH) +0U9 H8 H(CCHH) +0U9 H9 H(CCHS) +0U9 H10 H(CCHS) +0U9 H11 H(C[6a]C[6a]2) +0U9 H12 H(C[6a]C[6a]2) +0U9 H13 H(C[6a]C[6a]2) +0U9 H14 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0U9 C16 C18 SINGLE n 1.524 0.0114 1.524 0.0114 -0U9 C16 O17 SINGLE n 1.428 0.0167 1.428 0.0167 -0U9 S20 O22 DOUBLE n 1.434 0.0100 1.434 0.0100 -0U9 C16 C19 SINGLE n 1.538 0.0100 1.538 0.0100 -0U9 C19 S20 SINGLE n 1.776 0.0100 1.776 0.0100 -0U9 C14 C16 SINGLE n 1.516 0.0124 1.516 0.0124 -0U9 S20 O21 DOUBLE n 1.434 0.0100 1.434 0.0100 -0U9 S20 C23 SINGLE n 1.765 0.0100 1.765 0.0100 -0U9 C14 O15 DOUBLE n 1.223 0.0143 1.223 0.0143 -0U9 N13 C14 SINGLE n 1.350 0.0120 1.350 0.0120 -0U9 C12 N13 SINGLE n 1.414 0.0100 1.414 0.0100 -0U9 C23 C24 DOUBLE y 1.388 0.0100 1.388 0.0100 -0U9 C23 C25 SINGLE y 1.388 0.0100 1.388 0.0100 -0U9 C24 C29 SINGLE y 1.384 0.0100 1.384 0.0100 -0U9 C25 C26 DOUBLE y 1.384 0.0100 1.384 0.0100 -0U9 C6 C12 SINGLE y 1.391 0.0100 1.391 0.0100 -0U9 C11 C12 DOUBLE y 1.388 0.0100 1.388 0.0100 -0U9 C5 C6 DOUBLE y 1.393 0.0100 1.393 0.0100 -0U9 C27 C29 DOUBLE y 1.369 0.0100 1.369 0.0100 -0U9 C2 F3 SINGLE n 1.329 0.0183 1.329 0.0183 -0U9 C10 C11 SINGLE y 1.377 0.0100 1.377 0.0100 -0U9 C26 C27 SINGLE y 1.369 0.0100 1.369 0.0100 -0U9 C27 F28 SINGLE n 1.361 0.0100 1.361 0.0100 -0U9 C2 C5 SINGLE n 1.509 0.0138 1.509 0.0138 -0U9 C5 C7 SINGLE y 1.400 0.0153 1.400 0.0153 -0U9 F1 C2 SINGLE n 1.329 0.0183 1.329 0.0183 -0U9 C2 F4 SINGLE n 1.329 0.0183 1.329 0.0183 -0U9 C7 C10 DOUBLE y 1.392 0.0100 1.392 0.0100 -0U9 C7 C8 SINGLE n 1.440 0.0102 1.440 0.0102 -0U9 C8 N9 TRIPLE n 1.149 0.0200 1.149 0.0200 -0U9 C6 H1 SINGLE n 1.082 0.0130 0.942 0.0139 -0U9 C10 H2 SINGLE n 1.082 0.0130 0.936 0.0143 -0U9 C11 H3 SINGLE n 1.082 0.0130 0.941 0.0138 -0U9 N13 H4 SINGLE n 1.016 0.0100 0.874 0.0200 -0U9 O17 H5 SINGLE n 0.970 0.0120 0.848 0.0200 -0U9 C18 H6 SINGLE n 1.089 0.0100 0.973 0.0141 -0U9 C18 H7 SINGLE n 1.089 0.0100 0.973 0.0141 -0U9 C18 H8 SINGLE n 1.089 0.0100 0.973 0.0141 -0U9 C19 H9 SINGLE n 1.089 0.0100 0.978 0.0126 -0U9 C19 H10 SINGLE n 1.089 0.0100 0.978 0.0126 -0U9 C24 H11 SINGLE n 1.082 0.0130 0.943 0.0126 -0U9 C25 H12 SINGLE n 1.082 0.0130 0.943 0.0126 -0U9 C26 H13 SINGLE n 1.082 0.0130 0.940 0.0196 -0U9 C29 H14 SINGLE n 1.082 0.0130 0.940 0.0196 +0U9 C16 C18 SINGLE n 1.526 0.0100 1.526 0.0100 +0U9 C16 O17 SINGLE n 1.413 0.0100 1.413 0.0100 +0U9 S20 O22 DOUBLE n 1.436 0.0100 1.436 0.0100 +0U9 C16 C19 SINGLE n 1.530 0.0100 1.530 0.0100 +0U9 C19 S20 SINGLE n 1.782 0.0100 1.782 0.0100 +0U9 C14 C16 SINGLE n 1.537 0.0100 1.537 0.0100 +0U9 S20 O21 DOUBLE n 1.436 0.0100 1.436 0.0100 +0U9 S20 C23 SINGLE n 1.759 0.0100 1.759 0.0100 +0U9 C14 O15 DOUBLE n 1.218 0.0100 1.218 0.0100 +0U9 N13 C14 SINGLE n 1.355 0.0100 1.355 0.0100 +0U9 C12 N13 SINGLE n 1.414 0.0100 1.414 0.0100 +0U9 C23 C24 DOUBLE y 1.384 0.0100 1.384 0.0100 +0U9 C23 C25 SINGLE y 1.384 0.0100 1.384 0.0100 +0U9 C24 C29 SINGLE y 1.384 0.0100 1.384 0.0100 +0U9 C25 C26 DOUBLE y 1.384 0.0100 1.384 0.0100 +0U9 C6 C12 SINGLE y 1.399 0.0100 1.399 0.0100 +0U9 C11 C12 DOUBLE y 1.391 0.0100 1.391 0.0100 +0U9 C5 C6 DOUBLE y 1.381 0.0100 1.381 0.0100 +0U9 C27 C29 DOUBLE y 1.372 0.0100 1.372 0.0100 +0U9 C2 F3 SINGLE n 1.323 0.0200 1.323 0.0200 +0U9 C10 C11 SINGLE y 1.381 0.0100 1.381 0.0100 +0U9 C26 C27 SINGLE y 1.372 0.0100 1.372 0.0100 +0U9 C27 F28 SINGLE n 1.361 0.0124 1.361 0.0124 +0U9 C2 C5 SINGLE n 1.502 0.0100 1.502 0.0100 +0U9 C5 C7 SINGLE y 1.401 0.0100 1.401 0.0100 +0U9 F1 C2 SINGLE n 1.323 0.0200 1.323 0.0200 +0U9 C2 F4 SINGLE n 1.323 0.0200 1.323 0.0200 +0U9 C7 C10 DOUBLE y 1.396 0.0100 1.396 0.0100 +0U9 C7 C8 SINGLE n 1.442 0.0100 1.442 0.0100 +0U9 C8 N9 TRIPLE n 1.143 0.0104 1.143 0.0104 +0U9 C6 H1 SINGLE n 1.085 0.0150 0.941 0.0133 +0U9 C10 H2 SINGLE n 1.085 0.0150 0.940 0.0176 +0U9 C11 H3 SINGLE n 1.085 0.0150 0.942 0.0140 +0U9 N13 H4 SINGLE n 1.013 0.0120 0.879 0.0200 +0U9 O17 H5 SINGLE n 0.972 0.0180 0.840 0.0200 +0U9 C18 H6 SINGLE n 1.092 0.0100 0.972 0.0176 +0U9 C18 H7 SINGLE n 1.092 0.0100 0.972 0.0176 +0U9 C18 H8 SINGLE n 1.092 0.0100 0.972 0.0176 +0U9 C19 H9 SINGLE n 1.092 0.0100 1.002 0.0200 +0U9 C19 H10 SINGLE n 1.092 0.0100 1.002 0.0200 +0U9 C24 H11 SINGLE n 1.085 0.0150 0.937 0.0168 +0U9 C25 H12 SINGLE n 1.085 0.0150 0.937 0.0168 +0U9 C26 H13 SINGLE n 1.085 0.0150 0.943 0.0200 +0U9 C29 H14 SINGLE n 1.085 0.0150 0.943 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -125,80 +174,81 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0U9 F3 C2 C5 112.758 1.50 -0U9 F3 C2 F1 105.974 1.50 -0U9 F3 C2 F4 105.974 1.50 -0U9 C5 C2 F1 112.758 1.50 -0U9 C5 C2 F4 112.758 1.50 -0U9 F1 C2 F4 105.974 1.50 -0U9 C6 C5 C2 119.913 1.50 -0U9 C6 C5 C7 118.813 1.50 -0U9 C2 C5 C7 121.273 1.50 -0U9 C12 C6 C5 120.789 1.50 -0U9 C12 C6 H1 119.851 1.50 -0U9 C5 C6 H1 119.360 1.50 -0U9 C5 C7 C10 120.082 1.50 -0U9 C5 C7 C8 120.073 1.54 -0U9 C10 C7 C8 119.845 1.50 -0U9 C7 C8 N9 177.968 1.50 -0U9 C11 C10 C7 120.193 1.50 -0U9 C11 C10 H2 119.696 1.50 -0U9 C7 C10 H2 120.110 1.50 -0U9 C12 C11 C10 120.309 1.50 -0U9 C12 C11 H3 119.745 1.50 -0U9 C10 C11 H3 119.946 1.50 -0U9 N13 C12 C6 119.937 3.00 -0U9 N13 C12 C11 120.255 3.00 -0U9 C6 C12 C11 119.813 1.50 -0U9 C14 N13 C12 127.405 2.00 -0U9 C14 N13 H4 116.687 1.78 -0U9 C12 N13 H4 115.908 1.69 -0U9 C16 C14 O15 121.184 3.00 -0U9 C16 C14 N13 115.776 1.98 -0U9 O15 C14 N13 123.040 1.50 -0U9 C18 C16 O17 108.031 2.01 -0U9 C18 C16 C19 110.828 1.50 -0U9 C18 C16 C14 109.280 2.11 -0U9 O17 C16 C19 108.318 3.00 -0U9 O17 C16 C14 111.272 2.01 -0U9 C19 C16 C14 111.511 2.91 -0U9 C16 O17 H5 109.172 2.84 -0U9 C16 C18 H6 109.538 1.50 -0U9 C16 C18 H7 109.538 1.50 -0U9 C16 C18 H8 109.538 1.50 -0U9 H6 C18 H7 109.441 1.50 -0U9 H6 C18 H8 109.441 1.50 -0U9 H7 C18 H8 109.441 1.50 -0U9 C16 C19 S20 111.256 2.92 -0U9 C16 C19 H9 108.207 1.50 -0U9 C16 C19 H10 108.207 1.50 -0U9 S20 C19 H9 108.132 1.86 -0U9 S20 C19 H10 108.132 1.86 -0U9 H9 C19 H10 108.426 1.50 -0U9 O22 S20 C19 108.280 1.50 -0U9 O22 S20 O21 118.453 1.50 -0U9 O22 S20 C23 108.186 1.50 -0U9 C19 S20 O21 108.280 1.50 -0U9 C19 S20 C23 104.781 1.50 -0U9 O21 S20 C23 108.186 1.50 -0U9 S20 C23 C24 119.433 1.50 -0U9 S20 C23 C25 119.433 1.50 -0U9 C24 C23 C25 121.135 1.50 -0U9 C23 C24 C29 119.472 1.50 -0U9 C23 C24 H11 120.423 1.50 -0U9 C29 C24 H11 120.105 1.50 -0U9 C23 C25 C26 119.472 1.50 -0U9 C23 C25 H12 120.423 1.50 -0U9 C26 C25 H12 120.105 1.50 -0U9 C25 C26 C27 118.426 1.50 -0U9 C25 C26 H13 120.824 1.50 -0U9 C27 C26 H13 120.750 1.50 -0U9 C29 C27 C26 123.069 1.50 -0U9 C29 C27 F28 118.466 1.50 -0U9 C26 C27 F28 118.466 1.50 -0U9 C24 C29 C27 118.426 1.50 -0U9 C24 C29 H14 120.824 1.50 -0U9 C27 C29 H14 120.750 1.50 +0U9 F3 C2 C5 112.688 1.50 +0U9 F3 C2 F1 105.767 3.00 +0U9 F3 C2 F4 105.767 3.00 +0U9 C5 C2 F1 112.688 1.50 +0U9 C5 C2 F4 112.688 1.50 +0U9 F1 C2 F4 105.767 3.00 +0U9 C6 C5 C2 120.153 1.50 +0U9 C6 C5 C7 118.674 1.50 +0U9 C2 C5 C7 121.172 1.50 +0U9 C12 C6 C5 120.452 1.50 +0U9 C12 C6 H1 119.615 1.50 +0U9 C5 C6 H1 119.933 1.50 +0U9 C5 C7 C10 119.628 1.50 +0U9 C5 C7 C8 121.219 1.50 +0U9 C10 C7 C8 119.153 1.68 +0U9 C7 C8 N9 180.000 3.00 +0U9 C11 C10 C7 120.578 1.50 +0U9 C11 C10 H2 119.483 1.50 +0U9 C7 C10 H2 119.939 1.50 +0U9 C12 C11 C10 120.584 1.50 +0U9 C12 C11 H3 119.597 1.50 +0U9 C10 C11 H3 119.820 1.50 +0U9 N13 C12 C6 119.740 3.00 +0U9 N13 C12 C11 120.176 3.00 +0U9 C6 C12 C11 120.085 1.50 +0U9 C14 N13 C12 128.218 1.50 +0U9 C14 N13 H4 115.154 3.00 +0U9 C12 N13 H4 116.628 3.00 +0U9 C16 C14 O15 120.641 1.50 +0U9 C16 C14 N13 114.352 1.50 +0U9 O15 C14 N13 125.007 1.50 +0U9 C18 C16 O17 111.552 1.50 +0U9 C18 C16 C19 108.697 1.50 +0U9 C18 C16 C14 107.106 1.50 +0U9 O17 C16 C19 110.363 2.68 +0U9 O17 C16 C14 109.068 1.50 +0U9 C19 C16 C14 109.974 1.50 +0U9 C16 O17 H5 108.050 3.00 +0U9 C16 C18 H6 109.733 1.50 +0U9 C16 C18 H7 109.733 1.50 +0U9 C16 C18 H8 109.733 1.50 +0U9 H6 C18 H7 109.423 1.92 +0U9 H6 C18 H8 109.423 1.92 +0U9 H7 C18 H8 109.423 1.92 +0U9 C16 C19 S20 116.933 3.00 +0U9 C16 C19 H9 108.248 1.50 +0U9 C16 C19 H10 108.248 1.50 +0U9 S20 C19 H9 107.507 1.50 +0U9 S20 C19 H10 107.507 1.50 +0U9 H9 C19 H10 107.959 1.50 +0U9 O22 S20 C19 107.802 3.00 +0U9 O22 S20 O21 118.485 1.50 +0U9 O22 S20 C23 108.266 1.50 +0U9 C19 S20 O21 107.802 3.00 +0U9 C19 S20 C23 106.783 2.80 +0U9 O21 S20 C23 108.266 1.50 +0U9 S20 C23 C24 119.422 1.50 +0U9 S20 C23 C25 119.422 1.50 +0U9 C24 C23 C25 121.156 1.50 +0U9 C23 C24 C29 119.459 1.50 +0U9 C23 C24 H11 120.409 1.50 +0U9 C29 C24 H11 120.132 1.50 +0U9 C23 C25 C26 119.459 1.50 +0U9 C23 C25 H12 120.409 1.50 +0U9 C26 C25 H12 120.132 1.50 +0U9 C25 C26 C27 118.441 1.50 +0U9 C25 C26 H13 120.808 1.50 +0U9 C27 C26 H13 120.751 1.50 +0U9 C29 C27 C26 123.042 1.50 +0U9 C29 C27 F28 118.479 1.50 +0U9 C26 C27 F28 118.479 1.50 +0U9 C24 C29 C27 118.441 1.50 +0U9 C24 C29 H14 120.808 1.50 +0U9 C27 C29 H14 120.751 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -209,28 +259,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0U9 const_10 C10 C11 C12 N13 180.000 10.0 2 -0U9 sp2_sp2_5 C6 C12 N13 C14 180.000 5.0 2 -0U9 sp2_sp2_1 C16 C14 N13 C12 180.000 5.0 2 -0U9 sp2_sp3_1 O15 C14 C16 C18 0.000 10.0 6 -0U9 sp3_sp3_10 C18 C16 O17 H5 180.000 10.0 3 -0U9 sp3_sp3_1 O17 C16 C18 H6 180.000 10.0 3 -0U9 sp3_sp3_13 C18 C16 C19 S20 180.000 10.0 3 -0U9 sp3_sp3_22 C16 C19 S20 O22 180.000 10.0 3 -0U9 sp2_sp3_8 C24 C23 S20 O22 -90.000 10.0 6 -0U9 sp2_sp3_13 C6 C5 C2 F3 150.000 10.0 6 -0U9 const_23 S20 C23 C24 C29 180.000 10.0 2 -0U9 const_43 S20 C23 C25 C26 180.000 10.0 2 -0U9 const_25 C23 C24 C29 C27 0.000 10.0 2 -0U9 const_37 C23 C25 C26 C27 0.000 10.0 2 -0U9 const_34 C25 C26 C27 F28 180.000 10.0 2 -0U9 const_31 F28 C27 C29 C24 180.000 10.0 2 -0U9 const_sp2_sp2_3 C2 C5 C6 C12 180.000 5.0 2 -0U9 const_48 C2 C5 C7 C8 0.000 10.0 2 -0U9 const_sp2_sp2_7 N13 C12 C6 C5 180.000 5.0 2 -0U9 other_tor_1 N9 C8 C7 C5 90.000 10.0 1 -0U9 const_18 C11 C10 C7 C8 180.000 10.0 2 -0U9 const_13 C7 C10 C11 C12 0.000 10.0 2 +0U9 const_0 C10 C11 C12 N13 180.000 0.0 1 +0U9 sp2_sp2_1 C6 C12 N13 C14 180.000 5.0 2 +0U9 sp2_sp2_2 C16 C14 N13 C12 180.000 5.0 2 +0U9 sp2_sp3_1 O15 C14 C16 C18 0.000 20.0 6 +0U9 sp3_sp3_1 C18 C16 O17 H5 180.000 10.0 3 +0U9 sp3_sp3_2 O17 C16 C18 H6 180.000 10.0 3 +0U9 sp3_sp3_3 C18 C16 C19 S20 180.000 10.0 3 +0U9 sp3_sp3_4 C16 C19 S20 O22 180.000 10.0 3 +0U9 sp2_sp3_2 C24 C23 S20 O22 -90.000 20.0 6 +0U9 sp2_sp3_3 C6 C5 C2 F3 150.000 20.0 6 +0U9 const_1 S20 C23 C24 C29 180.000 0.0 1 +0U9 const_2 S20 C23 C25 C26 180.000 0.0 1 +0U9 const_3 C23 C24 C29 C27 0.000 0.0 1 +0U9 const_4 C23 C25 C26 C27 0.000 0.0 1 +0U9 const_5 C25 C26 C27 F28 180.000 0.0 1 +0U9 const_6 F28 C27 C29 C24 180.000 0.0 1 +0U9 const_7 C2 C5 C6 C12 180.000 0.0 1 +0U9 const_8 C2 C5 C7 C8 0.000 0.0 1 +0U9 const_9 N13 C12 C6 C5 180.000 0.0 1 +0U9 const_10 C11 C10 C7 C8 180.000 0.0 1 +0U9 const_11 C7 C10 C11 C12 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -239,65 +289,86 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -0U9 chir_1 C2 F3 F1 F4 both -0U9 chir_2 C16 O17 C19 C14 positive -0U9 chir_3 S20 O22 O21 C23 both +0U9 chir_1 C16 O17 C19 C14 positive +0U9 chir_2 C2 F3 F1 F4 both +0U9 chir_3 S20 O22 O21 C23 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0U9 plan-1 C10 0.020 -0U9 plan-1 C11 0.020 -0U9 plan-1 C12 0.020 -0U9 plan-1 C2 0.020 -0U9 plan-1 C5 0.020 -0U9 plan-1 C6 0.020 -0U9 plan-1 C7 0.020 -0U9 plan-1 C8 0.020 -0U9 plan-1 H1 0.020 -0U9 plan-1 H2 0.020 -0U9 plan-1 H3 0.020 -0U9 plan-1 N13 0.020 -0U9 plan-2 C23 0.020 -0U9 plan-2 C24 0.020 -0U9 plan-2 C25 0.020 -0U9 plan-2 C26 0.020 -0U9 plan-2 C27 0.020 -0U9 plan-2 C29 0.020 -0U9 plan-2 F28 0.020 -0U9 plan-2 H11 0.020 -0U9 plan-2 H12 0.020 -0U9 plan-2 H13 0.020 -0U9 plan-2 H14 0.020 -0U9 plan-2 S20 0.020 -0U9 plan-3 C12 0.020 -0U9 plan-3 C14 0.020 -0U9 plan-3 H4 0.020 -0U9 plan-3 N13 0.020 -0U9 plan-4 C14 0.020 -0U9 plan-4 C16 0.020 -0U9 plan-4 N13 0.020 -0U9 plan-4 O15 0.020 +0U9 plan-1 C10 0.020 +0U9 plan-1 C11 0.020 +0U9 plan-1 C12 0.020 +0U9 plan-1 C2 0.020 +0U9 plan-1 C5 0.020 +0U9 plan-1 C6 0.020 +0U9 plan-1 C7 0.020 +0U9 plan-1 C8 0.020 +0U9 plan-1 H1 0.020 +0U9 plan-1 H2 0.020 +0U9 plan-1 H3 0.020 +0U9 plan-1 N13 0.020 +0U9 plan-2 C23 0.020 +0U9 plan-2 C24 0.020 +0U9 plan-2 C25 0.020 +0U9 plan-2 C26 0.020 +0U9 plan-2 C27 0.020 +0U9 plan-2 C29 0.020 +0U9 plan-2 F28 0.020 +0U9 plan-2 H11 0.020 +0U9 plan-2 H12 0.020 +0U9 plan-2 H13 0.020 +0U9 plan-2 H14 0.020 +0U9 plan-2 S20 0.020 +0U9 plan-3 C12 0.020 +0U9 plan-3 C14 0.020 +0U9 plan-3 H4 0.020 +0U9 plan-3 N13 0.020 +0U9 plan-4 C14 0.020 +0U9 plan-4 C16 0.020 +0U9 plan-4 N13 0.020 +0U9 plan-4 O15 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0U9 ring-1 C5 YES +0U9 ring-1 C6 YES +0U9 ring-1 C7 YES +0U9 ring-1 C10 YES +0U9 ring-1 C11 YES +0U9 ring-1 C12 YES +0U9 ring-2 C23 YES +0U9 ring-2 C24 YES +0U9 ring-2 C25 YES +0U9 ring-2 C26 YES +0U9 ring-2 C27 YES +0U9 ring-2 C29 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0U9 SMILES ACDLabs 12.01 Fc1ccc(cc1)S(=O)(=O)CC(O)(C(=O)Nc2cc(c(C#N)cc2)C(F)(F)F)C -0U9 InChI InChI 1.03 InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m1/s1 -0U9 InChIKey InChI 1.03 LKJPYSCBVHEWIU-QGZVFWFLSA-N -0U9 SMILES_CANONICAL CACTVS 3.370 C[C@@](O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F -0U9 SMILES CACTVS 3.370 C[C](O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F -0U9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C[C@@](CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O -0U9 SMILES "OpenEye OEToolkits" 1.7.6 CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O +0U9 SMILES ACDLabs 12.01 "Fc1ccc(cc1)S(=O)(=O)CC(O)(C(=O)Nc2cc(c(C#N)cc2)C(F)(F)F)C" +0U9 InChI InChI 1.03 "InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m1/s1" +0U9 InChIKey InChI 1.03 LKJPYSCBVHEWIU-QGZVFWFLSA-N +0U9 SMILES_CANONICAL CACTVS 3.370 "C[C@@](O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F" +0U9 SMILES CACTVS 3.370 "C[C](O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F" +0U9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@](CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O" +0U9 SMILES "OpenEye OEToolkits" 1.7.6 "CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0U9 acedrg 243 "dictionary generator" -0U9 acedrg_database 11 "data source" -0U9 rdkit 2017.03.2 "Chemoinformatics tool" -0U9 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0U9 acedrg 326 "dictionary generator" +0U9 acedrg_database 12 "data source" +0U9 rdkit 2023.03.3 "Chemoinformatics tool" +0U9 servalcat 0.4.120 'optimization tool' diff --git a/0/0V0.cif b/0/0V0.cif index 164967eeb..e35589963 100644 --- a/0/0V0.cif +++ b/0/0V0.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,123 +7,176 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0V0 0V0 (2-ethoxy-4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}phenyl)methanaminium NON-POLYMER 46 25 . -# +0V0 0V0 "(2-ethoxy-4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}phenyl)methanaminium" NON-POLYMER 46 25 . + data_comp_0V0 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0V0 C1 C CH3 0 38.432 20.080 23.625 -0V0 C2 C CH2 0 37.239 20.166 22.723 -0V0 O3 O O2 0 36.632 21.451 22.926 -0V0 C4 C CR6 0 35.558 21.860 22.171 -0V0 C5 C CR16 0 34.868 21.033 21.289 -0V0 C6 C CR6 0 33.785 21.527 20.570 -0V0 O7 O O2 0 33.207 20.603 19.735 -0V0 C8 C CH2 0 32.011 20.940 19.022 -0V0 C9 C CSP 0 31.558 19.798 18.225 -0V0 C10 C CSP 0 31.201 18.875 17.562 -0V0 C11 C CR6 0 30.813 17.717 16.801 -0V0 C12 C CR16 0 29.674 17.769 15.952 -0V0 C13 C CR16 0 29.287 16.684 15.220 -0V0 C14 C CR66 0 30.011 15.467 15.285 -0V0 C15 C CR16 0 29.661 14.305 14.550 -0V0 C16 C CR16 0 30.425 13.184 14.683 -0V0 N17 N NRD6 0 31.529 13.096 15.491 -0V0 C18 C CR16 0 31.866 14.172 16.181 -0V0 C19 C CR66 0 31.150 15.401 16.128 -0V0 C20 C CR16 0 31.533 16.538 16.877 -0V0 C21 C CR16 0 33.388 22.848 20.730 -0V0 C22 C CR16 0 34.074 23.669 21.612 -0V0 C23 C CR6 0 35.166 23.198 22.346 -0V0 C24 C CH2 0 35.892 24.110 23.296 -0V0 N25 N NT3 1 35.614 23.807 24.727 -0V0 H1 H H 0 38.804 19.183 23.586 -0V0 H1A H H 0 38.164 20.279 24.537 -0V0 H1B H H 0 39.103 20.720 23.339 -0V0 H2 H H 0 36.600 19.456 22.939 -0V0 H2A H H 0 37.513 20.067 21.789 -0V0 H5 H H 0 35.131 20.135 21.174 -0V0 H8 H H 0 32.182 21.700 18.430 -0V0 H8A H H 0 31.309 21.194 19.656 -0V0 H12 H H 0 29.176 18.570 15.894 -0V0 H13 H H 0 28.524 16.743 14.662 -0V0 H15 H H 0 28.891 14.311 13.965 -0V0 H16 H H 0 30.186 12.416 14.192 -0V0 H18 H H 0 32.628 14.121 16.742 -0V0 H20 H H 0 32.292 16.492 17.438 -0V0 H21 H H 0 32.657 23.191 20.245 -0V0 H22 H H 0 33.799 24.565 21.715 -0V0 H24 H H 0 35.628 25.032 23.112 -0V0 H24A H H 0 36.853 24.036 23.135 -0V0 HN25 H H 0 36.287 23.305 25.073 -0V0 HN2A H H 0 34.832 23.352 24.812 -0V0 HN2B H H 0 35.554 24.581 25.198 +0V0 C1 C1 C CH3 0 38.536 20.291 23.605 +0V0 C2 C2 C CH2 0 37.320 20.279 22.733 +0V0 O3 O3 O O 0 36.686 21.568 22.838 +0V0 C4 C4 C CR6 0 35.561 21.899 22.117 +0V0 C5 C5 C CR16 0 34.836 21.097 21.238 +0V0 C6 C6 C CR6 0 33.715 21.605 20.591 +0V0 O7 O7 O O 0 33.142 20.660 19.774 +0V0 C8 C8 C CH2 0 31.960 20.944 19.006 +0V0 C9 C9 C CSP 0 31.557 19.771 18.223 +0V0 C10 C10 C CSP 0 31.220 18.817 17.581 +0V0 C11 C11 C CR6 0 30.813 17.674 16.808 +0V0 C12 C12 C CR16 0 29.660 17.745 15.988 +0V0 C13 C13 C CR16 0 29.263 16.670 15.251 +0V0 C14 C14 C CR66 0 29.989 15.456 15.283 +0V0 C15 C15 C CR16 0 29.622 14.310 14.539 +0V0 C16 C16 C CR16 0 30.392 13.190 14.644 +0V0 N17 N17 N N20 0 31.505 13.105 15.429 +0V0 C18 C18 C CR16 0 31.858 14.165 16.127 +0V0 C19 C19 C CR66 0 31.139 15.375 16.097 +0V0 C20 C20 C CR16 0 31.533 16.501 16.853 +0V0 C21 C21 C CR16 0 33.323 22.917 20.820 +0V0 C22 C22 C CR16 0 34.048 23.709 21.692 +0V0 C23 C23 C CR6 0 35.180 23.224 22.353 +0V0 C24 C24 C CH2 0 35.963 24.084 23.302 +0V0 N25 N25 N NT3 1 35.800 23.699 24.729 +0V0 H1 H1 H H 0 38.979 19.428 23.556 +0V0 H1A H1A H H 0 38.276 20.468 24.523 +0V0 H1B H1B H H 0 39.145 20.984 23.303 +0V0 H2 H2 H H 0 36.703 19.577 23.025 +0V0 H2A H2A H H 0 37.575 20.104 21.804 +0V0 H5 H5 H H 0 35.096 20.207 21.080 +0V0 H8 H8 H H 0 32.134 21.693 18.399 +0V0 H8A H8A H H 0 31.230 21.199 19.607 +0V0 H12 H12 H H 0 29.161 18.545 15.951 +0V0 H13 H13 H H 0 28.493 16.735 14.710 +0V0 H15 H15 H H 0 28.849 14.323 13.975 +0V0 H16 H16 H H 0 30.147 12.426 14.147 +0V0 H18 H18 H H 0 32.626 14.111 16.671 +0V0 H20 H20 H H 0 32.302 16.449 17.399 +0V0 H21 H21 H H 0 32.568 23.275 20.388 +0V0 H22 H22 H H 0 33.774 24.600 21.840 +0V0 H24 H24 H H 0 35.680 25.013 23.197 +0V0 H24A H24A H H 0 36.910 24.045 23.067 +0V0 HN25 HN25 H H 0 36.286 24.253 25.259 +0V0 HN2A HN2A H H 0 36.084 22.846 24.857 +0V0 HN2B HN2B H H 0 34.926 23.756 24.968 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0V0 C1 C(CHHO)(H)3 +0V0 C2 C(OC[6a])(CH3)(H)2 +0V0 O3 O(C[6a]C[6a]2)(CCHH) +0V0 C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,1|H<1>,1|O<2>} +0V0 C5 C[6a](C[6a]C[6a]O)2(H){1|C<3>,1|C<4>,1|H<1>} +0V0 C6 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|H<1>,1|O<2>} +0V0 O7 O(C[6a]C[6a]2)(CCHH) +0V0 C8 C(OC[6a])(CC)(H)2 +0V0 C9 C(CC[6a])(CHHO) +0V0 C10 C(C[6a]C[6a]2)(CC) +0V0 C11 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC){1|H<1>,2|C<3>} +0V0 C12 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +0V0 C13 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +0V0 C14 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{1|C<3>,1|N<2>,4|H<1>} +0V0 C15 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +0V0 C16 C[6a](C[6a]C[6a,6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +0V0 N17 N[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H){1|H<1>,2|C<3>} +0V0 C18 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(H){2|H<1>,3|C<3>} +0V0 C19 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]H){1|C<2>,2|C<3>,2|H<1>} +0V0 C20 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|H<1>} +0V0 C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +0V0 C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|O<2>} +0V0 C23 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHHN){1|C<3>,2|H<1>} +0V0 C24 C(C[6a]C[6a]2)(NH3)(H)2 +0V0 N25 N(CC[6a]HH)(H)3 +0V0 H1 H(CCHH) +0V0 H1A H(CCHH) +0V0 H1B H(CCHH) +0V0 H2 H(CCHO) +0V0 H2A H(CCHO) +0V0 H5 H(C[6a]C[6a]2) +0V0 H8 H(CCHO) +0V0 H8A H(CCHO) +0V0 H12 H(C[6a]C[6a]2) +0V0 H13 H(C[6a]C[6a,6a]C[6a]) +0V0 H15 H(C[6a]C[6a,6a]C[6a]) +0V0 H16 H(C[6a]C[6a]N[6a]) +0V0 H18 H(C[6a]C[6a,6a]N[6a]) +0V0 H20 H(C[6a]C[6a,6a]C[6a]) +0V0 H21 H(C[6a]C[6a]2) +0V0 H22 H(C[6a]C[6a]2) +0V0 H24 H(CC[6a]HN) +0V0 H24A H(CC[6a]HN) +0V0 HN25 H(NCHH) +0V0 HN2A H(NCHH) +0V0 HN2B H(NCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0V0 C1 C2 SINGLE n 1.498 0.0164 1.498 0.0164 -0V0 C2 O3 SINGLE n 1.432 0.0104 1.432 0.0104 -0V0 O3 C4 SINGLE n 1.368 0.0107 1.368 0.0107 -0V0 C4 C5 DOUBLE y 1.383 0.0100 1.383 0.0100 -0V0 C4 C23 SINGLE y 1.396 0.0100 1.396 0.0100 -0V0 C5 C6 SINGLE y 1.387 0.0100 1.387 0.0100 -0V0 C6 O7 SINGLE n 1.368 0.0100 1.368 0.0100 -0V0 C6 C21 DOUBLE y 1.383 0.0100 1.383 0.0100 -0V0 O7 C8 SINGLE n 1.430 0.0100 1.430 0.0100 -0V0 C8 C9 SINGLE n 1.464 0.0100 1.464 0.0100 -0V0 C9 C10 TRIPLE n 1.192 0.0100 1.192 0.0100 -0V0 C10 C11 SINGLE n 1.439 0.0120 1.439 0.0120 -0V0 C11 C12 DOUBLE y 1.417 0.0100 1.417 0.0100 -0V0 C11 C20 SINGLE y 1.380 0.0100 1.380 0.0100 -0V0 C12 C13 SINGLE y 1.362 0.0100 1.362 0.0100 -0V0 C13 C14 DOUBLE y 1.415 0.0105 1.415 0.0105 -0V0 C14 C15 SINGLE y 1.415 0.0105 1.415 0.0105 -0V0 C14 C19 SINGLE y 1.415 0.0100 1.415 0.0100 -0V0 C15 C16 DOUBLE y 1.358 0.0100 1.358 0.0100 -0V0 C16 N17 SINGLE y 1.365 0.0100 1.365 0.0100 -0V0 N17 C18 DOUBLE y 1.307 0.0186 1.307 0.0186 -0V0 C18 C19 SINGLE y 1.419 0.0200 1.419 0.0200 -0V0 C19 C20 DOUBLE y 1.410 0.0105 1.410 0.0105 -0V0 C21 C22 SINGLE y 1.385 0.0100 1.385 0.0100 -0V0 C22 C23 DOUBLE y 1.393 0.0106 1.393 0.0106 -0V0 C23 C24 SINGLE n 1.501 0.0100 1.501 0.0100 -0V0 C24 N25 SINGLE n 1.487 0.0100 1.487 0.0100 -0V0 C1 H1 SINGLE n 1.089 0.0100 0.971 0.0156 -0V0 C1 H1A SINGLE n 1.089 0.0100 0.971 0.0156 -0V0 C1 H1B SINGLE n 1.089 0.0100 0.971 0.0156 -0V0 C2 H2 SINGLE n 1.089 0.0100 0.979 0.0127 -0V0 C2 H2A SINGLE n 1.089 0.0100 0.979 0.0127 -0V0 C5 H5 SINGLE n 1.082 0.0130 0.943 0.0141 -0V0 C8 H8 SINGLE n 1.089 0.0100 0.979 0.0110 -0V0 C8 H8A SINGLE n 1.089 0.0100 0.979 0.0110 -0V0 C12 H12 SINGLE n 1.082 0.0130 0.945 0.0184 -0V0 C13 H13 SINGLE n 1.082 0.0130 0.947 0.0180 -0V0 C15 H15 SINGLE n 1.082 0.0130 0.967 0.0200 -0V0 C16 H16 SINGLE n 1.082 0.0130 0.942 0.0128 -0V0 C18 H18 SINGLE n 1.082 0.0130 0.948 0.0200 -0V0 C20 H20 SINGLE n 1.082 0.0130 0.945 0.0200 -0V0 C21 H21 SINGLE n 1.082 0.0130 0.943 0.0169 -0V0 C22 H22 SINGLE n 1.082 0.0130 0.943 0.0173 -0V0 C24 H24 SINGLE n 1.089 0.0100 0.977 0.0157 -0V0 C24 H24A SINGLE n 1.089 0.0100 0.977 0.0157 -0V0 N25 HN25 SINGLE n 1.036 0.0160 0.908 0.0200 -0V0 N25 HN2A SINGLE n 1.036 0.0160 0.908 0.0200 -0V0 N25 HN2B SINGLE n 1.036 0.0160 0.908 0.0200 +0V0 C1 C2 SINGLE n 1.496 0.0200 1.496 0.0200 +0V0 C2 O3 SINGLE n 1.430 0.0154 1.430 0.0154 +0V0 O3 C4 SINGLE n 1.368 0.0100 1.368 0.0100 +0V0 C4 C5 DOUBLE y 1.385 0.0100 1.385 0.0100 +0V0 C4 C23 SINGLE y 1.395 0.0100 1.395 0.0100 +0V0 C5 C6 SINGLE y 1.390 0.0100 1.390 0.0100 +0V0 C6 O7 SINGLE n 1.366 0.0100 1.366 0.0100 +0V0 C6 C21 DOUBLE y 1.384 0.0100 1.384 0.0100 +0V0 O7 C8 SINGLE n 1.431 0.0132 1.431 0.0132 +0V0 C8 C9 SINGLE n 1.467 0.0106 1.467 0.0106 +0V0 C9 C10 TRIPLE n 1.199 0.0104 1.199 0.0104 +0V0 C10 C11 SINGLE n 1.438 0.0100 1.438 0.0100 +0V0 C11 C12 DOUBLE y 1.417 0.0100 1.417 0.0100 +0V0 C11 C20 SINGLE y 1.377 0.0121 1.377 0.0121 +0V0 C12 C13 SINGLE y 1.363 0.0100 1.363 0.0100 +0V0 C13 C14 DOUBLE y 1.415 0.0121 1.415 0.0121 +0V0 C14 C15 SINGLE y 1.415 0.0121 1.415 0.0121 +0V0 C14 C19 SINGLE y 1.412 0.0100 1.412 0.0100 +0V0 C15 C16 DOUBLE y 1.361 0.0200 1.361 0.0200 +0V0 C16 N17 SINGLE y 1.363 0.0112 1.363 0.0112 +0V0 N17 C18 DOUBLE y 1.316 0.0154 1.316 0.0154 +0V0 C18 C19 SINGLE y 1.410 0.0200 1.410 0.0200 +0V0 C19 C20 DOUBLE y 1.412 0.0100 1.412 0.0100 +0V0 C21 C22 SINGLE y 1.385 0.0100 1.385 0.0100 +0V0 C22 C23 DOUBLE y 1.397 0.0134 1.397 0.0134 +0V0 C23 C24 SINGLE n 1.498 0.0100 1.498 0.0100 +0V0 C24 N25 SINGLE n 1.487 0.0153 1.487 0.0153 +0V0 C1 H1 SINGLE n 1.092 0.0100 0.971 0.0156 +0V0 C1 H1A SINGLE n 1.092 0.0100 0.971 0.0156 +0V0 C1 H1B SINGLE n 1.092 0.0100 0.971 0.0156 +0V0 C2 H2 SINGLE n 1.092 0.0100 0.979 0.0131 +0V0 C2 H2A SINGLE n 1.092 0.0100 0.979 0.0131 +0V0 C5 H5 SINGLE n 1.085 0.0150 0.941 0.0134 +0V0 C8 H8 SINGLE n 1.092 0.0100 0.979 0.0108 +0V0 C8 H8A SINGLE n 1.092 0.0100 0.979 0.0108 +0V0 C12 H12 SINGLE n 1.085 0.0150 0.944 0.0182 +0V0 C13 H13 SINGLE n 1.085 0.0150 0.944 0.0132 +0V0 C15 H15 SINGLE n 1.085 0.0150 0.957 0.0200 +0V0 C16 H16 SINGLE n 1.085 0.0150 0.944 0.0172 +0V0 C18 H18 SINGLE n 1.085 0.0150 0.943 0.0200 +0V0 C20 H20 SINGLE n 1.085 0.0150 0.945 0.0200 +0V0 C21 H21 SINGLE n 1.085 0.0150 0.942 0.0174 +0V0 C22 H22 SINGLE n 1.085 0.0150 0.944 0.0143 +0V0 C24 H24 SINGLE n 1.092 0.0100 0.976 0.0170 +0V0 C24 H24A SINGLE n 1.092 0.0100 0.976 0.0170 +0V0 N25 HN25 SINGLE n 1.018 0.0520 0.908 0.0200 +0V0 N25 HN2A SINGLE n 1.018 0.0520 0.908 0.0200 +0V0 N25 HN2B SINGLE n 1.018 0.0520 0.908 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -132,86 +184,87 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0V0 C2 C1 H1 109.553 1.50 -0V0 C2 C1 H1A 109.553 1.50 -0V0 C2 C1 H1B 109.553 1.50 -0V0 H1 C1 H1A 109.410 1.50 -0V0 H1 C1 H1B 109.410 1.50 -0V0 H1A C1 H1B 109.410 1.50 -0V0 C1 C2 O3 107.613 1.50 -0V0 C1 C2 H2 110.271 1.50 -0V0 C1 C2 H2A 110.271 1.50 -0V0 O3 C2 H2 110.040 1.50 -0V0 O3 C2 H2A 110.040 1.50 -0V0 H2 C2 H2A 108.599 1.50 -0V0 C2 O3 C4 118.568 1.50 -0V0 O3 C4 C5 122.668 2.13 -0V0 O3 C4 C23 116.475 1.50 -0V0 C5 C4 C23 120.857 1.50 -0V0 C4 C5 C6 119.254 1.50 -0V0 C4 C5 H5 120.354 1.50 -0V0 C6 C5 H5 120.385 1.50 -0V0 C5 C6 O7 119.325 3.00 -0V0 C5 C6 C21 120.808 1.50 -0V0 O7 C6 C21 119.867 3.00 -0V0 C6 O7 C8 116.888 1.50 -0V0 O7 C8 C9 110.183 2.27 -0V0 O7 C8 H8 109.530 1.50 -0V0 O7 C8 H8A 109.530 1.50 -0V0 C9 C8 H8 109.370 1.50 -0V0 C9 C8 H8A 109.370 1.50 -0V0 H8 C8 H8A 108.247 1.50 -0V0 C8 C9 C10 180.000 3.00 -0V0 C9 C10 C11 177.148 2.11 -0V0 C10 C11 C12 120.243 1.50 -0V0 C10 C11 C20 121.103 1.50 -0V0 C12 C11 C20 118.654 1.50 -0V0 C11 C12 C13 121.447 1.50 -0V0 C11 C12 H12 119.254 1.50 -0V0 C13 C12 H12 119.299 1.50 -0V0 C12 C13 C14 121.224 1.50 -0V0 C12 C13 H13 119.476 1.50 -0V0 C14 C13 H13 119.300 1.50 -0V0 C13 C14 C15 122.960 1.50 -0V0 C13 C14 C19 118.530 1.50 -0V0 C15 C14 C19 118.510 1.50 -0V0 C14 C15 C16 118.771 1.50 -0V0 C14 C15 H15 120.453 1.50 -0V0 C16 C15 H15 120.776 1.50 -0V0 C15 C16 N17 123.308 1.50 -0V0 C15 C16 H16 118.969 1.51 -0V0 N17 C16 H16 117.715 1.50 -0V0 C16 N17 C18 116.246 1.50 -0V0 N17 C18 C19 124.206 1.50 -0V0 N17 C18 H18 117.784 1.50 -0V0 C19 C18 H18 118.009 1.50 -0V0 C14 C19 C18 118.967 1.50 -0V0 C14 C19 C20 119.242 1.50 -0V0 C18 C19 C20 121.791 1.50 -0V0 C11 C20 C19 120.903 1.50 -0V0 C11 C20 H20 119.484 1.50 -0V0 C19 C20 H20 119.613 1.50 -0V0 C6 C21 C22 119.874 1.50 -0V0 C6 C21 H21 120.044 1.50 -0V0 C22 C21 H21 120.082 1.50 -0V0 C21 C22 C23 121.048 1.50 -0V0 C21 C22 H22 119.487 1.50 -0V0 C23 C22 H22 119.465 1.50 -0V0 C4 C23 C22 118.165 1.50 -0V0 C4 C23 C24 120.672 1.50 -0V0 C22 C23 C24 121.163 1.50 -0V0 C23 C24 N25 112.335 1.50 -0V0 C23 C24 H24 108.618 1.50 -0V0 C23 C24 H24A 108.618 1.50 -0V0 N25 C24 H24 108.870 1.50 -0V0 N25 C24 H24A 108.870 1.50 -0V0 H24 C24 H24A 108.119 2.06 -0V0 C24 N25 HN25 109.905 1.98 -0V0 C24 N25 HN2A 109.905 1.98 -0V0 C24 N25 HN2B 109.905 1.98 -0V0 HN25 N25 HN2A 108.927 2.52 -0V0 HN25 N25 HN2B 108.927 2.52 -0V0 HN2A N25 HN2B 108.927 2.52 +0V0 C2 C1 H1 109.543 1.50 +0V0 C2 C1 H1A 109.543 1.50 +0V0 C2 C1 H1B 109.543 1.50 +0V0 H1 C1 H1A 109.425 1.50 +0V0 H1 C1 H1B 109.425 1.50 +0V0 H1A C1 H1B 109.425 1.50 +0V0 C1 C2 O3 107.879 3.00 +0V0 C1 C2 H2 110.187 1.50 +0V0 C1 C2 H2A 110.187 1.50 +0V0 O3 C2 H2 110.008 1.50 +0V0 O3 C2 H2A 110.008 1.50 +0V0 H2 C2 H2A 108.501 1.50 +0V0 C2 O3 C4 118.314 1.50 +0V0 O3 C4 C5 122.288 3.00 +0V0 O3 C4 C23 116.274 2.57 +0V0 C5 C4 C23 121.439 1.50 +0V0 C4 C5 C6 119.247 1.50 +0V0 C4 C5 H5 120.325 1.50 +0V0 C6 C5 H5 120.429 1.50 +0V0 C5 C6 O7 119.407 3.00 +0V0 C5 C6 C21 120.822 1.50 +0V0 O7 C6 C21 119.771 3.00 +0V0 C6 O7 C8 117.406 1.50 +0V0 O7 C8 C9 110.135 3.00 +0V0 O7 C8 H8 109.505 1.50 +0V0 O7 C8 H8A 109.505 1.50 +0V0 C9 C8 H8 109.317 1.50 +0V0 C9 C8 H8A 109.317 1.50 +0V0 H8 C8 H8A 108.228 1.50 +0V0 C8 C9 C10 180.000 3.00 +0V0 C9 C10 C11 180.000 3.00 +0V0 C10 C11 C12 120.101 1.50 +0V0 C10 C11 C20 120.834 1.50 +0V0 C12 C11 C20 119.065 1.50 +0V0 C11 C12 C13 120.857 1.50 +0V0 C11 C12 H12 119.650 1.50 +0V0 C13 C12 H12 119.492 1.50 +0V0 C12 C13 C14 121.209 1.50 +0V0 C12 C13 H13 119.478 1.50 +0V0 C14 C13 H13 119.313 1.50 +0V0 C13 C14 C15 122.504 3.00 +0V0 C13 C14 C19 118.707 1.50 +0V0 C15 C14 C19 118.790 3.00 +0V0 C14 C15 C16 118.480 3.00 +0V0 C14 C15 H15 120.640 2.68 +0V0 C16 C15 H15 120.880 2.05 +0V0 C15 C16 N17 123.501 1.50 +0V0 C15 C16 H16 118.740 1.74 +0V0 N17 C16 H16 117.759 1.50 +0V0 C16 N17 C18 116.989 3.00 +0V0 N17 C18 C19 123.237 3.00 +0V0 N17 C18 H18 118.406 3.00 +0V0 C19 C18 H18 118.356 3.00 +0V0 C14 C19 C18 119.003 1.59 +0V0 C14 C19 C20 119.182 1.50 +0V0 C18 C19 C20 121.815 3.00 +0V0 C11 C20 C19 120.981 1.50 +0V0 C11 C20 H20 119.451 1.50 +0V0 C19 C20 H20 119.569 1.50 +0V0 C6 C21 C22 119.899 1.50 +0V0 C6 C21 H21 120.027 1.50 +0V0 C22 C21 H21 120.075 1.50 +0V0 C21 C22 C23 121.034 1.50 +0V0 C21 C22 H22 119.504 1.50 +0V0 C23 C22 H22 119.462 1.50 +0V0 C4 C23 C22 117.560 1.50 +0V0 C4 C23 C24 120.092 1.50 +0V0 C22 C23 C24 122.348 1.50 +0V0 C23 C24 N25 113.688 1.50 +0V0 C23 C24 H24 108.802 1.50 +0V0 C23 C24 H24A 108.802 1.50 +0V0 N25 C24 H24 108.889 1.50 +0V0 N25 C24 H24A 108.889 1.50 +0V0 H24 C24 H24A 108.061 2.13 +0V0 C24 N25 HN25 110.020 3.00 +0V0 C24 N25 HN2A 110.020 3.00 +0V0 C24 N25 HN2B 110.020 3.00 +0V0 HN25 N25 HN2A 108.787 3.00 +0V0 HN25 N25 HN2B 108.787 3.00 +0V0 HN2A N25 HN2B 108.787 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -222,86 +275,116 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0V0 sp3_sp3_1 H1 C1 C2 O3 180.000 10.0 3 -0V0 const_sp2_sp2_3 C10 C11 C12 C13 180.000 5.0 2 -0V0 const_63 C10 C11 C20 C19 180.000 10.0 2 -0V0 const_sp2_sp2_5 C11 C12 C13 C14 0.000 5.0 2 -0V0 const_10 C12 C13 C14 C15 180.000 10.0 2 -0V0 const_23 C13 C14 C15 C16 180.000 10.0 2 -0V0 const_14 C13 C14 C19 C18 180.000 10.0 2 -0V0 const_25 C14 C15 C16 N17 0.000 10.0 2 -0V0 const_29 C15 C16 N17 C18 0.000 10.0 2 -0V0 const_31 C19 C18 N17 C16 0.000 10.0 2 -0V0 const_33 N17 C18 C19 C14 0.000 10.0 2 -0V0 const_17 C14 C19 C20 C11 0.000 10.0 2 -0V0 sp3_sp3_10 C1 C2 O3 C4 180.000 10.0 3 -0V0 const_49 C6 C21 C22 C23 0.000 10.0 2 -0V0 const_54 C21 C22 C23 C24 180.000 10.0 2 -0V0 sp2_sp3_2 C4 C23 C24 N25 -90.000 10.0 6 -0V0 sp3_sp3_19 C23 C24 N25 HN25 180.000 10.0 3 -0V0 sp2_sp2_1 C5 C4 O3 C2 180.000 5.0 2 -0V0 const_60 C24 C23 C4 O3 0.000 10.0 2 -0V0 const_39 O3 C4 C5 C6 180.000 10.0 2 -0V0 const_42 C4 C5 C6 O7 180.000 10.0 2 -0V0 const_46 C22 C21 C6 O7 180.000 10.0 2 -0V0 sp2_sp2_3 C5 C6 O7 C8 180.000 5.0 2 -0V0 sp3_sp3_13 C9 C8 O7 C6 180.000 10.0 3 -0V0 sp3_sp3_16 C10 C9 C8 O7 180.000 10.0 3 -0V0 other_tor_1 C11 C10 C9 C8 180.000 10.0 1 -0V0 other_tor_2 C9 C10 C11 C12 90.000 10.0 1 +0V0 sp3_sp3_1 H1 C1 C2 O3 180.000 10.0 3 +0V0 const_0 C10 C11 C12 C13 180.000 0.0 1 +0V0 const_1 C10 C11 C20 C19 180.000 0.0 1 +0V0 const_2 C11 C12 C13 C14 0.000 0.0 1 +0V0 const_3 C12 C13 C14 C15 180.000 0.0 1 +0V0 const_4 C13 C14 C15 C16 180.000 0.0 1 +0V0 const_5 C13 C14 C19 C18 180.000 0.0 1 +0V0 const_6 C14 C15 C16 N17 0.000 0.0 1 +0V0 const_7 C15 C16 N17 C18 0.000 0.0 1 +0V0 const_8 C19 C18 N17 C16 0.000 0.0 1 +0V0 const_9 N17 C18 C19 C14 0.000 0.0 1 +0V0 const_10 C14 C19 C20 C11 0.000 0.0 1 +0V0 sp2_sp3_1 C1 C2 O3 C4 180.000 20.0 3 +0V0 const_11 C6 C21 C22 C23 0.000 0.0 1 +0V0 const_12 C21 C22 C23 C24 180.000 0.0 1 +0V0 sp2_sp3_2 C4 C23 C24 N25 -90.000 20.0 6 +0V0 sp3_sp3_2 C23 C24 N25 HN25 180.000 10.0 3 +0V0 sp2_sp2_1 C5 C4 O3 C2 180.000 5.0 2 +0V0 const_13 C24 C23 C4 O3 0.000 0.0 1 +0V0 const_14 O3 C4 C5 C6 180.000 0.0 1 +0V0 const_15 C4 C5 C6 O7 180.000 0.0 1 +0V0 const_16 C22 C21 C6 O7 180.000 0.0 1 +0V0 sp2_sp2_2 C5 C6 O7 C8 180.000 5.0 2 +0V0 sp2_sp3_3 C9 C8 O7 C6 180.000 20.0 3 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0V0 plan-1 C10 0.020 -0V0 plan-1 C11 0.020 -0V0 plan-1 C12 0.020 -0V0 plan-1 C13 0.020 -0V0 plan-1 C14 0.020 -0V0 plan-1 C15 0.020 -0V0 plan-1 C16 0.020 -0V0 plan-1 C18 0.020 -0V0 plan-1 C19 0.020 -0V0 plan-1 C20 0.020 -0V0 plan-1 H12 0.020 -0V0 plan-1 H13 0.020 -0V0 plan-1 H15 0.020 -0V0 plan-1 H16 0.020 -0V0 plan-1 H18 0.020 -0V0 plan-1 H20 0.020 -0V0 plan-1 N17 0.020 -0V0 plan-2 C21 0.020 -0V0 plan-2 C22 0.020 -0V0 plan-2 C23 0.020 -0V0 plan-2 C24 0.020 -0V0 plan-2 C4 0.020 -0V0 plan-2 C5 0.020 -0V0 plan-2 C6 0.020 -0V0 plan-2 H21 0.020 -0V0 plan-2 H22 0.020 -0V0 plan-2 H5 0.020 -0V0 plan-2 O3 0.020 -0V0 plan-2 O7 0.020 +0V0 plan-1 C10 0.020 +0V0 plan-1 C11 0.020 +0V0 plan-1 C12 0.020 +0V0 plan-1 C13 0.020 +0V0 plan-1 C14 0.020 +0V0 plan-1 C15 0.020 +0V0 plan-1 C18 0.020 +0V0 plan-1 C19 0.020 +0V0 plan-1 C20 0.020 +0V0 plan-1 H12 0.020 +0V0 plan-1 H13 0.020 +0V0 plan-1 H20 0.020 +0V0 plan-2 C13 0.020 +0V0 plan-2 C14 0.020 +0V0 plan-2 C15 0.020 +0V0 plan-2 C16 0.020 +0V0 plan-2 C18 0.020 +0V0 plan-2 C19 0.020 +0V0 plan-2 C20 0.020 +0V0 plan-2 H15 0.020 +0V0 plan-2 H16 0.020 +0V0 plan-2 H18 0.020 +0V0 plan-2 N17 0.020 +0V0 plan-3 C21 0.020 +0V0 plan-3 C22 0.020 +0V0 plan-3 C23 0.020 +0V0 plan-3 C24 0.020 +0V0 plan-3 C4 0.020 +0V0 plan-3 C5 0.020 +0V0 plan-3 C6 0.020 +0V0 plan-3 H21 0.020 +0V0 plan-3 H22 0.020 +0V0 plan-3 H5 0.020 +0V0 plan-3 O3 0.020 +0V0 plan-3 O7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0V0 ring-1 C11 YES +0V0 ring-1 C12 YES +0V0 ring-1 C13 YES +0V0 ring-1 C14 YES +0V0 ring-1 C19 YES +0V0 ring-1 C20 YES +0V0 ring-2 C14 YES +0V0 ring-2 C15 YES +0V0 ring-2 C16 YES +0V0 ring-2 N17 YES +0V0 ring-2 C18 YES +0V0 ring-2 C19 YES +0V0 ring-3 C4 YES +0V0 ring-3 C5 YES +0V0 ring-3 C6 YES +0V0 ring-3 C21 YES +0V0 ring-3 C22 YES +0V0 ring-3 C23 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0V0 SMILES ACDLabs 12.01 O(c3c(ccc(OCC#Cc1cc2c(cc1)ccnc2)c3)C[NH3+])CC -0V0 InChI InChI 1.03 InChI=1S/C21H20N2O2/c1-2-24-21-13-20(8-7-18(21)14-22)25-11-3-4-16-5-6-17-9-10-23-15-19(17)12-16/h5-10,12-13,15H,2,11,14,22H2,1H3/p+1 -0V0 InChIKey InChI 1.03 LQPNDHUHBKXZAG-UHFFFAOYSA-O -0V0 SMILES_CANONICAL CACTVS 3.385 CCOc1cc(OCC#Cc2ccc3ccncc3c2)ccc1C[NH3+] -0V0 SMILES CACTVS 3.385 CCOc1cc(OCC#Cc2ccc3ccncc3c2)ccc1C[NH3+] -0V0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CCOc1cc(ccc1C[NH3+])OCC#Cc2ccc3ccncc3c2 -0V0 SMILES "OpenEye OEToolkits" 1.7.6 CCOc1cc(ccc1C[NH3+])OCC#Cc2ccc3ccncc3c2 +0V0 SMILES ACDLabs 12.01 "O(c3c(ccc(OCC#Cc1cc2c(cc1)ccnc2)c3)C[NH3+])CC" +0V0 InChI InChI 1.03 "InChI=1S/C21H20N2O2/c1-2-24-21-13-20(8-7-18(21)14-22)25-11-3-4-16-5-6-17-9-10-23-15-19(17)12-16/h5-10,12-13,15H,2,11,14,22H2,1H3/p+1" +0V0 InChIKey InChI 1.03 LQPNDHUHBKXZAG-UHFFFAOYSA-O +0V0 SMILES_CANONICAL CACTVS 3.385 "CCOc1cc(OCC#Cc2ccc3ccncc3c2)ccc1C[NH3+]" +0V0 SMILES CACTVS 3.385 "CCOc1cc(OCC#Cc2ccc3ccncc3c2)ccc1C[NH3+]" +0V0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOc1cc(ccc1C[NH3+])OCC#Cc2ccc3ccncc3c2" +0V0 SMILES "OpenEye OEToolkits" 1.7.6 "CCOc1cc(ccc1C[NH3+])OCC#Cc2ccc3ccncc3c2" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0V0 acedrg 243 "dictionary generator" -0V0 acedrg_database 11 "data source" -0V0 rdkit 2017.03.2 "Chemoinformatics tool" -0V0 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0V0 acedrg 326 "dictionary generator" +0V0 acedrg_database 12 "data source" +0V0 rdkit 2023.03.3 "Chemoinformatics tool" +0V0 servalcat 0.4.120 'optimization tool' diff --git a/0/0V2.cif b/0/0V2.cif index b378c47f5..039169f5c 100644 --- a/0/0V2.cif +++ b/0/0V2.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,186 +7,269 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0V2 0V2 6-amino-4-[2-({[trans-4-(biphenyl-4-ylethynyl)cyclohexyl]methyl}amino)ethyl]-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one NON-POLYMER 76 41 . -# +0V2 0V2 "6-amino-4-[2-({[trans-4-(biphenyl-4-ylethynyl)cyclohexyl]methyl}amino)ethyl]-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" NON-POLYMER 76 41 . + data_comp_0V2 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0V2 N1 N NRD6 0 -0.370 -8.795 -3.265 -0V2 C1 C CR66 0 -0.526 -9.970 -2.526 -0V2 C2 C CR6 0 -1.808 -10.611 -2.511 -0V2 C3 C CH2 0 -3.000 -10.059 -3.266 -0V2 C4 C CH2 0 -3.796 -9.037 -2.460 -0V2 N2 N NT1 0 -3.089 -7.757 -2.344 -0V2 C5 C CH2 0 -3.840 -6.750 -1.591 -0V2 C6 C CH1 0 -3.130 -5.402 -1.570 -0V2 C7 C CH2 0 -1.853 -5.453 -0.742 -0V2 C8 C CH2 0 -1.146 -4.097 -0.703 -0V2 C9 C CH1 0 -2.079 -3.002 -0.208 -0V2 C24 C CH2 0 -3.358 -2.950 -1.031 -0V2 C25 C CH2 0 -4.051 -4.304 -1.058 -0V2 C26 C CR56 0 -1.933 -11.782 -1.761 -0V2 C27 C CR56 0 -0.852 -12.316 -1.051 -0V2 N3 N NR5 0 -1.327 -13.452 -0.440 -0V2 C28 C CR5 0 -2.636 -13.563 -0.786 -0V2 N4 N NH1 0 -3.427 -14.571 -0.364 -0V2 C29 C CH3 0 -3.406 -15.015 1.016 -0V2 N5 N NRD5 0 -3.049 -12.592 -1.575 -0V2 C30 C CR16 0 0.383 -11.718 -1.055 -0V2 C40 C CR66 0 0.568 -10.529 -1.796 -0V2 C41 C CR6 0 1.856 -9.842 -1.842 -0V2 O1 O O 0 2.868 -10.230 -1.254 -0V2 N6 N NR6 0 1.905 -8.689 -2.602 -0V2 C42 C CR6 0 0.818 -8.195 -3.287 -0V2 N7 N NH2 0 0.989 -7.070 -3.989 -0V2 C10 C CSP 0 -1.398 -1.693 -0.252 -0V2 C11 C CSP 0 -0.907 -0.602 -0.276 -0V2 C12 C CR6 0 -0.270 0.689 -0.311 -0V2 C13 C CR16 0 -1.017 1.861 -0.154 -0V2 C14 C CR16 0 -0.401 3.101 -0.188 -0V2 C15 C CR6 0 0.978 3.220 -0.380 -0V2 C16 C CR16 0 1.718 2.047 -0.537 -0V2 C17 C CR16 0 1.111 0.803 -0.504 -0V2 C18 C CR6 0 1.635 4.553 -0.417 -0V2 C19 C CR16 0 1.139 5.578 -1.224 -0V2 C20 C CR16 0 1.755 6.823 -1.257 -0V2 C21 C CR16 0 2.874 7.064 -0.486 -0V2 C22 C CR16 0 3.380 6.064 0.320 -0V2 C23 C CR16 0 2.767 4.818 0.355 -0V2 H2 H H 0 -3.594 -10.798 -3.514 -0V2 H3 H H 0 -2.693 -9.640 -4.098 -0V2 H4 H H 0 -3.964 -9.398 -1.563 -0V2 H5 H H 0 -4.663 -8.890 -2.897 -0V2 H6 H H 0 -2.932 -7.448 -3.173 -0V2 H8 H H 0 -3.965 -7.065 -0.671 -0V2 H9 H H 0 -4.726 -6.643 -1.995 -0V2 H10 H H 0 -2.882 -5.181 -2.496 -0V2 H11 H H 0 -2.071 -5.729 0.170 -0V2 H12 H H 0 -1.248 -6.120 -1.123 -0V2 H13 H H 0 -0.827 -3.871 -1.601 -0V2 H14 H H 0 -0.368 -4.154 -0.109 -0V2 H15 H H 0 -2.317 -3.193 0.723 -0V2 H17 H H 0 -3.144 -2.676 -1.947 -0V2 H18 H H 0 -3.964 -2.282 -0.647 -0V2 H19 H H 0 -4.352 -4.530 -0.155 -0V2 H20 H H 0 -4.840 -4.251 -1.634 -0V2 H21 H H 0 -0.881 -14.003 0.076 -0V2 H22 H H 0 -3.963 -14.964 -0.933 -0V2 H23 H H 0 -2.521 -15.321 1.259 -0V2 H24 H H 0 -4.029 -15.745 1.145 -0V2 H25 H H 0 -3.655 -14.290 1.608 -0V2 H27 H H 0 1.097 -12.099 -0.568 -0V2 H351 H H 0 2.674 -8.249 -2.650 -0V2 H28 H H 0 0.598 -6.979 -4.769 -0V2 H29 H H 0 1.491 -6.427 -3.668 -0V2 H7 H H 0 -1.947 1.809 -0.023 -0V2 H16 H H 0 -0.925 3.884 -0.079 -0V2 H30 H H 0 2.656 2.103 -0.669 -0V2 H31 H H 0 1.633 0.028 -0.612 -0V2 H26 H H 0 0.374 5.421 -1.756 -0V2 H32 H H 0 1.407 7.504 -1.808 -0V2 H33 H H 0 3.291 7.911 -0.509 -0V2 H34 H H 0 4.144 6.226 0.848 -0V2 H35 H H 0 3.120 4.139 0.910 +0V2 N1 N1 N N20 0 -0.570 -8.831 -3.572 +0V2 C1 C1 C CR66 0 -0.688 -9.959 -2.798 +0V2 C2 C2 C CR6 0 -1.980 -10.555 -2.657 +0V2 C3 C3 C CH2 0 -3.230 -10.007 -3.313 +0V2 C4 C4 C CH2 0 -4.006 -9.050 -2.415 +0V2 N2 N2 N N31 0 -3.368 -7.721 -2.345 +0V2 C5 C5 C CH2 0 -3.895 -6.791 -1.320 +0V2 C6 C6 C CH1 0 -3.176 -5.433 -1.331 +0V2 C7 C7 C CH2 0 -1.796 -5.462 -0.619 +0V2 C8 C8 C CH2 0 -1.104 -4.095 -0.604 +0V2 C9 C9 C CH1 0 -1.999 -2.987 -0.030 +0V2 C24 C24 C CH2 0 -3.360 -2.939 -0.737 +0V2 C25 C25 C CH2 0 -4.063 -4.304 -0.742 +0V2 C26 C26 C CR56 0 -2.070 -11.708 -1.855 +0V2 C27 C27 C CR56 0 -0.947 -12.247 -1.228 +0V2 N3 N3 N NH1 0 -1.391 -13.359 -0.534 +0V2 C28 C28 C CR5 0 -2.736 -13.458 -0.755 +0V2 N4 N4 N NH1 0 -3.570 -14.405 -0.261 +0V2 C29 C29 C CH3 0 -3.199 -15.509 0.601 +0V2 N5 N5 N N20 0 -3.185 -12.483 -1.546 +0V2 C30 C30 C CR16 0 0.295 -11.687 -1.358 +0V2 C40 C40 C CR66 0 0.444 -10.529 -2.147 +0V2 C41 C41 C CR6 0 1.744 -9.889 -2.319 +0V2 O1 O1 O O 0 2.786 -10.295 -1.803 +0V2 N6 N6 N NH1 0 1.755 -8.769 -3.110 +0V2 C42 C42 C CR6 0 0.622 -8.276 -3.707 +0V2 N7 N7 N NH2 0 0.745 -7.173 -4.462 +0V2 C10 C10 C CSP 0 -1.333 -1.679 -0.087 +0V2 C11 C11 C CSP 0 -0.797 -0.608 -0.134 +0V2 C12 C12 C CR6 0 -0.148 0.674 -0.194 +0V2 C13 C13 C CR16 0 -0.839 1.815 -0.576 +0V2 C14 C14 C CR16 0 -0.207 3.042 -0.633 +0V2 C15 C15 C CR6 0 1.149 3.205 -0.307 +0V2 C16 C16 C CR16 0 1.822 2.034 0.073 +0V2 C17 C17 C CR16 0 1.195 0.806 0.130 +0V2 C18 C18 C CR6 0 1.841 4.550 -0.372 +0V2 C19 C19 C CR16 0 1.182 5.712 -0.798 +0V2 C20 C20 C CR16 0 1.821 6.940 -0.854 +0V2 C21 C21 C CR16 0 3.135 7.058 -0.487 +0V2 C22 C22 C CR16 0 3.815 5.950 -0.063 +0V2 C23 C23 C CR16 0 3.184 4.717 -0.003 +0V2 H2 H2 H H 0 -3.814 -10.752 -3.561 +0V2 H3 H3 H H 0 -2.991 -9.545 -4.142 +0V2 H4 H4 H H 0 -4.063 -9.437 -1.513 +0V2 H5 H5 H H 0 -4.919 -8.954 -2.762 +0V2 H6 H6 H H 0 -3.426 -7.338 -3.193 +0V2 H8 H8 H H 0 -3.802 -7.203 -0.432 +0V2 H9 H9 H H 0 -4.855 -6.654 -1.484 +0V2 H10 H10 H H 0 -3.010 -5.209 -2.275 +0V2 H11 H11 H H 0 -1.215 -6.106 -1.075 +0V2 H12 H12 H H 0 -1.914 -5.771 0.303 +0V2 H13 H13 H H 0 -0.842 -3.857 -1.519 +0V2 H14 H14 H H 0 -0.287 -4.157 -0.068 +0V2 H15 H15 H H 0 -2.163 -3.197 0.927 +0V2 H17 H17 H H 0 -3.235 -2.637 -1.662 +0V2 H18 H18 H H 0 -3.934 -2.286 -0.286 +0V2 H19 H19 H H 0 -4.319 -4.537 0.175 +0V2 H20 H20 H H 0 -4.885 -4.235 -1.271 +0V2 H21 H21 H H 0 -0.885 -13.877 -0.055 +0V2 H22 H22 H H 0 -4.392 -14.334 -0.487 +0V2 H23 H23 H H 0 -2.241 -15.601 0.691 +0V2 H24 H24 H H 0 -3.549 -16.336 0.241 +0V2 H25 H25 H H 0 -3.577 -15.378 1.482 +0V2 H27 H27 H H 0 1.051 -12.076 -0.916 +0V2 H351 H351 H H 0 2.513 -8.363 -3.233 +0V2 H28 H28 H H 0 0.038 -6.832 -4.858 +0V2 H29 H29 H H 0 1.523 -6.782 -4.570 +0V2 H7 H7 H H 0 -1.752 1.753 -0.802 +0V2 H16 H16 H H 0 -0.720 3.790 -0.897 +0V2 H30 H30 H H 0 2.737 2.072 0.303 +0V2 H31 H31 H H 0 1.687 0.045 0.393 +0V2 H26 H26 H H 0 0.281 5.670 -1.060 +0V2 H32 H32 H H 0 1.346 7.701 -1.148 +0V2 H33 H33 H H 0 3.567 7.896 -0.526 +0V2 H34 H34 H H 0 4.720 6.024 0.192 +0V2 H35 H35 H H 0 3.684 3.980 0.293 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0V2 N1 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]N){1|C<4>,1|H<1>,3|C<3>} +0V2 C1 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[5a,6a]C)(N[6a]C[6a]){1|C<3>,1|H<1>,1|N<2>,1|O<1>,2|N<3>} +0V2 C2 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[6a,6a]N[6a])(CCHH){1|N<3>,4|C<3>} +0V2 C3 C(C[6a]C[5a,6a]C[6a,6a])(CHHN)(H)2 +0V2 C4 C(CC[6a]HH)(NCH)(H)2 +0V2 N2 N(CC[6]HH)(CCHH)(H) +0V2 C5 C(C[6]C[6]2H)(NCH)(H)2 +0V2 C6 C[6](C[6]C[6]HH)2(CHHN)(H){1|C<4>,4|H<1>} +0V2 C7 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<2>,1|C<4>,3|H<1>} +0V2 C8 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>} +0V2 C9 C[6](C[6]C[6]HH)2(CC)(H){1|C<4>,4|H<1>} +0V2 C24 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>} +0V2 C25 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<2>,1|C<4>,3|H<1>} +0V2 C26 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]C)(N[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>,2|H<1>} +0V2 C27 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]H)(N[5a]C[5a]H){1|C<4>,1|N<3>,2|C<3>} +0V2 N3 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>} +0V2 C28 C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH){2|C<3>} +0V2 N4 N(C[5a]N[5a]2)(CH3)(H) +0V2 C29 C(NC[5a]H)(H)3 +0V2 N5 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|C<4>,1|H<1>,2|C<3>} +0V2 C30 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|N<2>} +0V2 C40 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[5a,6a]H)(C[6a]N[6a]O){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +0V2 C41 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +0V2 O1 O(C[6a]C[6a,6a]N[6a]) +0V2 N6 N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]N)(H){2|C<3>} +0V2 C42 C[6a](N[6a]C[6a,6a])(N[6a]C[6a]H)(NHH){1|O<1>,2|C<3>} +0V2 N7 N(C[6a]N[6a]2)(H)2 +0V2 C10 C(C[6]C[6]2H)(CC[6a]) +0V2 C11 C(C[6a]C[6a]2)(CC[6]) +0V2 C12 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +0V2 C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +0V2 C14 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +0V2 C15 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +0V2 C16 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +0V2 C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +0V2 C18 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +0V2 C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +0V2 C20 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +0V2 C21 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +0V2 C22 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +0V2 C23 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +0V2 H2 H(CC[6a]CH) +0V2 H3 H(CC[6a]CH) +0V2 H4 H(CCHN) +0V2 H5 H(CCHN) +0V2 H6 H(NCC) +0V2 H8 H(CC[6]HN) +0V2 H9 H(CC[6]HN) +0V2 H10 H(C[6]C[6]2C) +0V2 H11 H(C[6]C[6]2H) +0V2 H12 H(C[6]C[6]2H) +0V2 H13 H(C[6]C[6]2H) +0V2 H14 H(C[6]C[6]2H) +0V2 H15 H(C[6]C[6]2C) +0V2 H17 H(C[6]C[6]2H) +0V2 H18 H(C[6]C[6]2H) +0V2 H19 H(C[6]C[6]2H) +0V2 H20 H(C[6]C[6]2H) +0V2 H21 H(N[5a]C[5a,6a]C[5a]) +0V2 H22 H(NC[5a]C) +0V2 H23 H(CHHN) +0V2 H24 H(CHHN) +0V2 H25 H(CHHN) +0V2 H27 H(C[6a]C[5a,6a]C[6a,6a]) +0V2 H351 H(N[6a]C[6a]2) +0V2 H28 H(NC[6a]H) +0V2 H29 H(NC[6a]H) +0V2 H7 H(C[6a]C[6a]2) +0V2 H16 H(C[6a]C[6a]2) +0V2 H30 H(C[6a]C[6a]2) +0V2 H31 H(C[6a]C[6a]2) +0V2 H26 H(C[6a]C[6a]2) +0V2 H32 H(C[6a]C[6a]2) +0V2 H33 H(C[6a]C[6a]2) +0V2 H34 H(C[6a]C[6a]2) +0V2 H35 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0V2 N1 C1 SINGLE y 1.392 0.0100 1.392 0.0100 -0V2 C1 C2 DOUBLE y 1.427 0.0100 1.427 0.0100 -0V2 C2 C3 SINGLE n 1.512 0.0100 1.512 0.0100 -0V2 C2 C26 SINGLE y 1.390 0.0138 1.390 0.0138 -0V2 C3 C4 SINGLE n 1.525 0.0180 1.525 0.0180 -0V2 C4 N2 SINGLE n 1.467 0.0124 1.467 0.0124 -0V2 N2 C5 SINGLE n 1.464 0.0107 1.464 0.0107 -0V2 C5 C6 SINGLE n 1.524 0.0100 1.524 0.0100 -0V2 C6 C7 SINGLE n 1.520 0.0120 1.520 0.0120 -0V2 C7 C8 SINGLE n 1.527 0.0100 1.527 0.0100 -0V2 C8 C9 SINGLE n 1.519 0.0120 1.519 0.0120 -0V2 C9 C10 SINGLE n 1.476 0.0100 1.476 0.0100 -0V2 C9 C24 SINGLE n 1.519 0.0120 1.519 0.0120 -0V2 C6 C25 SINGLE n 1.520 0.0120 1.520 0.0120 -0V2 C24 C25 SINGLE n 1.519 0.0120 1.519 0.0120 -0V2 C26 N5 SINGLE y 1.391 0.0100 1.391 0.0100 -0V2 C26 C27 DOUBLE y 1.397 0.0100 1.397 0.0100 -0V2 C27 N3 SINGLE y 1.375 0.0100 1.375 0.0100 -0V2 N3 C28 SINGLE y 1.359 0.0116 1.359 0.0116 -0V2 C28 N4 SINGLE n 1.349 0.0100 1.349 0.0100 -0V2 N4 C29 SINGLE n 1.450 0.0100 1.450 0.0100 -0V2 C28 N5 DOUBLE y 1.318 0.0100 1.318 0.0100 -0V2 C27 C30 SINGLE y 1.368 0.0100 1.368 0.0100 -0V2 C1 C40 SINGLE y 1.421 0.0106 1.421 0.0106 -0V2 C30 C40 DOUBLE y 1.407 0.0100 1.407 0.0100 -0V2 C40 C41 SINGLE y 1.458 0.0100 1.458 0.0100 -0V2 C41 O1 DOUBLE n 1.232 0.0104 1.232 0.0104 -0V2 N6 C42 SINGLE y 1.372 0.0100 1.372 0.0100 -0V2 C41 N6 SINGLE y 1.377 0.0110 1.377 0.0110 -0V2 N1 C42 DOUBLE y 1.321 0.0162 1.321 0.0162 -0V2 C42 N7 SINGLE n 1.337 0.0120 1.337 0.0120 -0V2 C10 C11 TRIPLE n 1.196 0.0100 1.196 0.0100 -0V2 C11 C12 SINGLE n 1.440 0.0135 1.440 0.0135 -0V2 C12 C13 DOUBLE y 1.396 0.0100 1.396 0.0100 -0V2 C13 C14 SINGLE y 1.381 0.0100 1.381 0.0100 -0V2 C14 C15 DOUBLE y 1.393 0.0100 1.393 0.0100 -0V2 C15 C16 SINGLE y 1.393 0.0100 1.393 0.0100 -0V2 C15 C18 SINGLE n 1.486 0.0100 1.486 0.0100 -0V2 C16 C17 DOUBLE y 1.381 0.0100 1.381 0.0100 -0V2 C12 C17 SINGLE y 1.396 0.0100 1.396 0.0100 -0V2 C18 C19 DOUBLE y 1.392 0.0100 1.392 0.0100 -0V2 C19 C20 SINGLE y 1.386 0.0100 1.386 0.0100 -0V2 C20 C21 DOUBLE y 1.376 0.0114 1.376 0.0114 -0V2 C21 C22 SINGLE y 1.376 0.0124 1.376 0.0124 -0V2 C22 C23 DOUBLE y 1.386 0.0100 1.386 0.0100 -0V2 C18 C23 SINGLE y 1.392 0.0100 1.392 0.0100 -0V2 C3 H2 SINGLE n 1.089 0.0100 0.981 0.0150 -0V2 C3 H3 SINGLE n 1.089 0.0100 0.981 0.0150 -0V2 C4 H4 SINGLE n 1.089 0.0100 0.982 0.0143 -0V2 C4 H5 SINGLE n 1.089 0.0100 0.982 0.0143 -0V2 N2 H6 SINGLE n 1.036 0.0160 0.899 0.0200 -0V2 C5 H8 SINGLE n 1.089 0.0100 0.980 0.0100 -0V2 C5 H9 SINGLE n 1.089 0.0100 0.980 0.0100 -0V2 C6 H10 SINGLE n 1.089 0.0100 0.984 0.0189 -0V2 C7 H11 SINGLE n 1.089 0.0100 0.978 0.0143 -0V2 C7 H12 SINGLE n 1.089 0.0100 0.978 0.0143 -0V2 C8 H13 SINGLE n 1.089 0.0100 0.980 0.0153 -0V2 C8 H14 SINGLE n 1.089 0.0100 0.980 0.0153 -0V2 C9 H15 SINGLE n 1.089 0.0100 0.980 0.0200 -0V2 C24 H17 SINGLE n 1.089 0.0100 0.980 0.0153 -0V2 C24 H18 SINGLE n 1.089 0.0100 0.980 0.0153 -0V2 C25 H19 SINGLE n 1.089 0.0100 0.978 0.0143 -0V2 C25 H20 SINGLE n 1.089 0.0100 0.978 0.0143 -0V2 N3 H21 SINGLE n 1.016 0.0100 0.877 0.0200 -0V2 N4 H22 SINGLE n 1.016 0.0100 0.875 0.0106 -0V2 C29 H23 SINGLE n 1.089 0.0100 0.968 0.0200 -0V2 C29 H24 SINGLE n 1.089 0.0100 0.968 0.0200 -0V2 C29 H25 SINGLE n 1.089 0.0100 0.968 0.0200 -0V2 C30 H27 SINGLE n 1.082 0.0130 0.945 0.0200 -0V2 N6 H351 SINGLE n 1.016 0.0100 0.886 0.0200 -0V2 N7 H28 SINGLE n 1.016 0.0100 0.877 0.0200 -0V2 N7 H29 SINGLE n 1.016 0.0100 0.877 0.0200 -0V2 C13 H7 SINGLE n 1.082 0.0130 0.941 0.0168 -0V2 C14 H16 SINGLE n 1.082 0.0130 0.949 0.0126 -0V2 C16 H30 SINGLE n 1.082 0.0130 0.949 0.0126 -0V2 C17 H31 SINGLE n 1.082 0.0130 0.941 0.0168 -0V2 C19 H26 SINGLE n 1.082 0.0130 0.945 0.0170 -0V2 C20 H32 SINGLE n 1.082 0.0130 0.943 0.0180 -0V2 C21 H33 SINGLE n 1.082 0.0130 0.944 0.0161 -0V2 C22 H34 SINGLE n 1.082 0.0130 0.943 0.0180 -0V2 C23 H35 SINGLE n 1.082 0.0130 0.945 0.0170 +0V2 N1 C1 SINGLE y 1.372 0.0108 1.372 0.0108 +0V2 C1 C2 DOUBLE y 1.428 0.0100 1.428 0.0100 +0V2 C2 C3 SINGLE n 1.512 0.0100 1.512 0.0100 +0V2 C2 C26 SINGLE y 1.413 0.0200 1.413 0.0200 +0V2 C3 C4 SINGLE n 1.522 0.0182 1.522 0.0182 +0V2 C4 N2 SINGLE n 1.465 0.0161 1.465 0.0161 +0V2 N2 C5 SINGLE n 1.465 0.0175 1.465 0.0175 +0V2 C5 C6 SINGLE n 1.518 0.0159 1.518 0.0159 +0V2 C6 C7 SINGLE n 1.529 0.0162 1.529 0.0162 +0V2 C7 C8 SINGLE n 1.523 0.0112 1.523 0.0112 +0V2 C8 C9 SINGLE n 1.528 0.0100 1.528 0.0100 +0V2 C9 C10 SINGLE n 1.469 0.0100 1.469 0.0100 +0V2 C9 C24 SINGLE n 1.528 0.0100 1.528 0.0100 +0V2 C6 C25 SINGLE n 1.529 0.0162 1.529 0.0162 +0V2 C24 C25 SINGLE n 1.527 0.0119 1.527 0.0119 +0V2 C26 N5 SINGLE y 1.393 0.0100 1.393 0.0100 +0V2 C26 C27 DOUBLE y 1.397 0.0104 1.397 0.0104 +0V2 C27 N3 SINGLE y 1.383 0.0100 1.383 0.0100 +0V2 N3 C28 SINGLE y 1.361 0.0109 1.361 0.0109 +0V2 C28 N4 SINGLE n 1.347 0.0100 1.347 0.0100 +0V2 N4 C29 SINGLE n 1.445 0.0100 1.445 0.0100 +0V2 C28 N5 DOUBLE y 1.332 0.0200 1.332 0.0200 +0V2 C27 C30 SINGLE y 1.368 0.0100 1.368 0.0100 +0V2 C1 C40 SINGLE y 1.424 0.0100 1.424 0.0100 +0V2 C30 C40 DOUBLE y 1.406 0.0110 1.406 0.0110 +0V2 C40 C41 SINGLE y 1.458 0.0100 1.458 0.0100 +0V2 C41 O1 DOUBLE n 1.232 0.0104 1.232 0.0104 +0V2 N6 C42 SINGLE y 1.370 0.0110 1.370 0.0110 +0V2 C41 N6 SINGLE y 1.372 0.0100 1.372 0.0100 +0V2 N1 C42 DOUBLE y 1.320 0.0139 1.320 0.0139 +0V2 C42 N7 SINGLE n 1.338 0.0128 1.338 0.0128 +0V2 C10 C11 TRIPLE n 1.199 0.0114 1.199 0.0114 +0V2 C11 C12 SINGLE n 1.439 0.0105 1.439 0.0105 +0V2 C12 C13 DOUBLE y 1.393 0.0121 1.393 0.0121 +0V2 C13 C14 SINGLE y 1.381 0.0100 1.381 0.0100 +0V2 C14 C15 DOUBLE y 1.394 0.0100 1.394 0.0100 +0V2 C15 C16 SINGLE y 1.394 0.0100 1.394 0.0100 +0V2 C15 C18 SINGLE n 1.486 0.0108 1.486 0.0108 +0V2 C16 C17 DOUBLE y 1.381 0.0100 1.381 0.0100 +0V2 C12 C17 SINGLE y 1.393 0.0121 1.393 0.0121 +0V2 C18 C19 DOUBLE y 1.392 0.0101 1.392 0.0101 +0V2 C19 C20 SINGLE y 1.386 0.0100 1.386 0.0100 +0V2 C20 C21 DOUBLE y 1.376 0.0130 1.376 0.0130 +0V2 C21 C22 SINGLE y 1.376 0.0151 1.376 0.0151 +0V2 C22 C23 DOUBLE y 1.386 0.0100 1.386 0.0100 +0V2 C18 C23 SINGLE y 1.392 0.0101 1.392 0.0101 +0V2 C3 H2 SINGLE n 1.092 0.0100 0.979 0.0139 +0V2 C3 H3 SINGLE n 1.092 0.0100 0.979 0.0139 +0V2 C4 H4 SINGLE n 1.092 0.0100 0.981 0.0146 +0V2 C4 H5 SINGLE n 1.092 0.0100 0.981 0.0146 +0V2 N2 H6 SINGLE n 1.018 0.0520 0.927 0.0200 +0V2 C5 H8 SINGLE n 1.092 0.0100 0.981 0.0171 +0V2 C5 H9 SINGLE n 1.092 0.0100 0.981 0.0171 +0V2 C6 H10 SINGLE n 1.092 0.0100 0.984 0.0171 +0V2 C7 H11 SINGLE n 1.092 0.0100 0.979 0.0138 +0V2 C7 H12 SINGLE n 1.092 0.0100 0.979 0.0138 +0V2 C8 H13 SINGLE n 1.092 0.0100 0.980 0.0163 +0V2 C8 H14 SINGLE n 1.092 0.0100 0.980 0.0163 +0V2 C9 H15 SINGLE n 1.092 0.0100 0.993 0.0115 +0V2 C24 H17 SINGLE n 1.092 0.0100 0.980 0.0163 +0V2 C24 H18 SINGLE n 1.092 0.0100 0.980 0.0163 +0V2 C25 H19 SINGLE n 1.092 0.0100 0.979 0.0138 +0V2 C25 H20 SINGLE n 1.092 0.0100 0.979 0.0138 +0V2 N3 H21 SINGLE n 1.013 0.0120 0.869 0.0200 +0V2 N4 H22 SINGLE n 1.013 0.0120 0.855 0.0124 +0V2 C29 H23 SINGLE n 1.092 0.0100 0.968 0.0191 +0V2 C29 H24 SINGLE n 1.092 0.0100 0.968 0.0191 +0V2 C29 H25 SINGLE n 1.092 0.0100 0.968 0.0191 +0V2 C30 H27 SINGLE n 1.085 0.0150 0.959 0.0200 +0V2 N6 H351 SINGLE n 1.013 0.0120 0.869 0.0200 +0V2 N7 H28 SINGLE n 1.013 0.0120 0.877 0.0200 +0V2 N7 H29 SINGLE n 1.013 0.0120 0.877 0.0200 +0V2 C13 H7 SINGLE n 1.085 0.0150 0.943 0.0163 +0V2 C14 H16 SINGLE n 1.085 0.0150 0.948 0.0146 +0V2 C16 H30 SINGLE n 1.085 0.0150 0.948 0.0146 +0V2 C17 H31 SINGLE n 1.085 0.0150 0.943 0.0163 +0V2 C19 H26 SINGLE n 1.085 0.0150 0.945 0.0176 +0V2 C20 H32 SINGLE n 1.085 0.0150 0.943 0.0175 +0V2 C21 H33 SINGLE n 1.085 0.0150 0.944 0.0170 +0V2 C22 H34 SINGLE n 1.085 0.0150 0.943 0.0175 +0V2 C23 H35 SINGLE n 1.085 0.0150 0.945 0.0176 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -195,148 +277,149 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0V2 C1 N1 C42 118.272 1.50 -0V2 N1 C1 C2 118.203 1.50 -0V2 N1 C1 C40 121.851 1.50 -0V2 C2 C1 C40 119.946 2.23 -0V2 C1 C2 C3 119.894 3.00 -0V2 C1 C2 C26 119.072 1.94 -0V2 C3 C2 C26 121.034 1.83 -0V2 C2 C3 C4 113.104 2.49 -0V2 C2 C3 H2 108.951 1.50 -0V2 C2 C3 H3 108.951 1.50 -0V2 C4 C3 H2 108.999 1.50 -0V2 C4 C3 H3 108.999 1.50 -0V2 H2 C3 H3 107.735 1.50 -0V2 C3 C4 N2 111.644 2.18 -0V2 C3 C4 H4 109.149 1.50 -0V2 C3 C4 H5 109.149 1.50 -0V2 N2 C4 H4 109.402 1.50 -0V2 N2 C4 H5 109.402 1.50 -0V2 H4 C4 H5 108.162 1.50 -0V2 C4 N2 C5 113.435 1.56 -0V2 C4 N2 H6 108.280 3.00 -0V2 C5 N2 H6 108.898 3.00 -0V2 N2 C5 C6 111.631 2.90 -0V2 N2 C5 H8 109.366 1.50 -0V2 N2 C5 H9 109.366 1.50 -0V2 C6 C5 H8 109.567 1.50 -0V2 C6 C5 H9 109.567 1.50 -0V2 H8 C5 H9 108.091 1.50 -0V2 C5 C6 C7 111.608 2.07 -0V2 C5 C6 C25 111.608 2.07 -0V2 C5 C6 H10 107.612 1.50 -0V2 C7 C6 C25 110.158 1.50 -0V2 C7 C6 H10 108.010 1.50 -0V2 C25 C6 H10 108.010 1.50 -0V2 C6 C7 C8 111.556 1.50 -0V2 C6 C7 H11 109.246 1.50 -0V2 C6 C7 H12 109.246 1.50 -0V2 C8 C7 H11 109.256 1.50 -0V2 C8 C7 H12 109.256 1.50 -0V2 H11 C7 H12 107.919 1.50 -0V2 C7 C8 C9 111.020 1.50 -0V2 C7 C8 H13 109.256 1.50 -0V2 C7 C8 H14 109.256 1.50 -0V2 C9 C8 H13 109.246 1.50 -0V2 C9 C8 H14 109.246 1.50 -0V2 H13 C8 H14 107.919 1.50 -0V2 C8 C9 C10 109.549 1.94 -0V2 C8 C9 C24 110.851 1.50 -0V2 C8 C9 H15 108.054 1.50 -0V2 C10 C9 C24 109.549 1.94 -0V2 C10 C9 H15 107.865 1.50 -0V2 C24 C9 H15 108.054 1.50 -0V2 C9 C24 C25 111.020 1.50 -0V2 C9 C24 H17 109.246 1.50 -0V2 C9 C24 H18 109.246 1.50 -0V2 C25 C24 H17 109.256 1.50 -0V2 C25 C24 H18 109.256 1.50 -0V2 H17 C24 H18 107.919 1.50 -0V2 C6 C25 C24 111.556 1.50 -0V2 C6 C25 H19 109.246 1.50 -0V2 C6 C25 H20 109.246 1.50 -0V2 C24 C25 H19 109.256 1.50 -0V2 C24 C25 H20 109.256 1.50 -0V2 H19 C25 H20 107.919 1.50 -0V2 C2 C26 N5 128.830 1.55 -0V2 C2 C26 C27 122.143 1.50 -0V2 N5 C26 C27 109.027 1.50 -0V2 C26 C27 N3 105.659 1.50 -0V2 C26 C27 C30 121.902 1.50 -0V2 N3 C27 C30 132.439 1.50 -0V2 C27 N3 C28 106.729 1.50 -0V2 C27 N3 H21 127.250 1.93 -0V2 C28 N3 H21 126.021 2.12 -0V2 N3 C28 N4 122.791 1.89 -0V2 N3 C28 N5 113.619 1.50 -0V2 N4 C28 N5 123.590 2.83 -0V2 C28 N4 C29 120.936 2.32 -0V2 C28 N4 H22 119.580 1.87 -0V2 C29 N4 H22 119.484 2.16 -0V2 N4 C29 H23 110.837 2.49 -0V2 N4 C29 H24 110.837 2.49 -0V2 N4 C29 H25 110.837 2.49 -0V2 H23 C29 H24 108.825 2.09 -0V2 H23 C29 H25 108.825 2.09 -0V2 H24 C29 H25 108.825 2.09 -0V2 C26 N5 C28 104.966 1.50 -0V2 C27 C30 C40 118.208 1.50 -0V2 C27 C30 H27 120.772 1.50 -0V2 C40 C30 H27 121.020 1.50 -0V2 C1 C40 C30 118.728 1.50 -0V2 C1 C40 C41 119.410 1.50 -0V2 C30 C40 C41 121.862 1.75 -0V2 C40 C41 O1 123.942 1.50 -0V2 C40 C41 N6 116.085 1.50 -0V2 O1 C41 N6 119.973 1.50 -0V2 C42 N6 C41 122.589 1.50 -0V2 C42 N6 H351 118.835 1.59 -0V2 C41 N6 H351 118.575 1.50 -0V2 N6 C42 N1 121.791 1.50 -0V2 N6 C42 N7 117.718 1.50 -0V2 N1 C42 N7 120.490 1.50 -0V2 C42 N7 H28 119.834 1.50 -0V2 C42 N7 H29 119.834 1.50 -0V2 H28 N7 H29 120.331 1.96 -0V2 C9 C10 C11 176.950 1.93 -0V2 C10 C11 C12 177.856 1.50 -0V2 C11 C12 C13 120.782 1.50 -0V2 C11 C12 C17 120.782 1.50 -0V2 C13 C12 C17 118.436 1.50 -0V2 C12 C13 C14 120.708 1.50 -0V2 C12 C13 H7 119.740 1.50 -0V2 C14 C13 H7 119.552 1.50 -0V2 C13 C14 C15 121.217 1.50 -0V2 C13 C14 H16 119.384 1.50 -0V2 C15 C14 H16 119.399 1.50 -0V2 C14 C15 C16 117.715 1.50 -0V2 C14 C15 C18 121.143 1.50 -0V2 C16 C15 C18 121.143 1.50 -0V2 C15 C16 C17 121.217 1.50 -0V2 C15 C16 H30 119.399 1.50 -0V2 C17 C16 H30 119.384 1.50 -0V2 C16 C17 C12 120.708 1.50 -0V2 C16 C17 H31 119.552 1.50 -0V2 C12 C17 H31 119.740 1.50 -0V2 C15 C18 C19 121.096 1.50 -0V2 C15 C18 C23 121.096 1.50 -0V2 C19 C18 C23 117.808 1.50 -0V2 C18 C19 C20 120.887 1.50 -0V2 C18 C19 H26 119.477 1.50 -0V2 C20 C19 H26 119.636 1.50 -0V2 C19 C20 C21 120.251 1.50 -0V2 C19 C20 H32 119.823 1.50 -0V2 C21 C20 H32 119.926 1.50 -0V2 C20 C21 C22 119.915 1.50 -0V2 C20 C21 H33 120.043 1.50 -0V2 C22 C21 H33 120.043 1.50 -0V2 C21 C22 C23 120.251 1.50 -0V2 C21 C22 H34 119.926 1.50 -0V2 C23 C22 H34 119.823 1.50 -0V2 C22 C23 C18 120.887 1.50 -0V2 C22 C23 H35 119.636 1.50 -0V2 C18 C23 H35 119.477 1.50 +0V2 C1 N1 C42 117.899 1.50 +0V2 N1 C1 C2 118.423 1.53 +0V2 N1 C1 C40 121.601 1.50 +0V2 C2 C1 C40 119.976 3.00 +0V2 C1 C2 C3 120.553 3.00 +0V2 C1 C2 C26 119.238 3.00 +0V2 C3 C2 C26 120.209 3.00 +0V2 C2 C3 C4 113.230 3.00 +0V2 C2 C3 H2 108.982 1.50 +0V2 C2 C3 H3 108.982 1.50 +0V2 C4 C3 H2 108.953 1.50 +0V2 C4 C3 H3 108.953 1.50 +0V2 H2 C3 H3 107.699 2.39 +0V2 C3 C4 N2 110.731 2.06 +0V2 C3 C4 H4 109.180 1.50 +0V2 C3 C4 H5 109.180 1.50 +0V2 N2 C4 H4 109.328 1.50 +0V2 N2 C4 H5 109.328 1.50 +0V2 H4 C4 H5 108.141 1.50 +0V2 C4 N2 C5 113.545 3.00 +0V2 C4 N2 H6 108.653 3.00 +0V2 C5 N2 H6 110.323 3.00 +0V2 N2 C5 C6 111.791 1.50 +0V2 N2 C5 H8 109.302 1.50 +0V2 N2 C5 H9 109.302 1.50 +0V2 C6 C5 H8 109.567 1.50 +0V2 C6 C5 H9 109.567 1.50 +0V2 H8 C5 H9 108.100 1.50 +0V2 C5 C6 C7 111.608 3.00 +0V2 C5 C6 C25 111.608 3.00 +0V2 C5 C6 H10 107.612 1.50 +0V2 C7 C6 C25 110.195 1.50 +0V2 C7 C6 H10 107.903 1.50 +0V2 C25 C6 H10 107.903 1.50 +0V2 C6 C7 C8 111.572 1.50 +0V2 C6 C7 H11 109.216 1.50 +0V2 C6 C7 H12 109.216 1.50 +0V2 C8 C7 H11 109.261 1.50 +0V2 C8 C7 H12 109.261 1.50 +0V2 H11 C7 H12 107.916 1.50 +0V2 C7 C8 C9 111.095 1.50 +0V2 C7 C8 H13 109.261 1.50 +0V2 C7 C8 H14 109.261 1.50 +0V2 C9 C8 H13 109.432 1.50 +0V2 C9 C8 H14 109.432 1.50 +0V2 H13 C8 H14 107.916 1.50 +0V2 C8 C9 C10 111.431 1.52 +0V2 C8 C9 C24 110.359 1.50 +0V2 C8 C9 H15 107.733 1.50 +0V2 C10 C9 C24 111.431 1.52 +0V2 C10 C9 H15 107.773 1.50 +0V2 C24 C9 H15 107.733 1.50 +0V2 C9 C24 C25 111.095 1.50 +0V2 C9 C24 H17 109.432 1.50 +0V2 C9 C24 H18 109.432 1.50 +0V2 C25 C24 H17 109.261 1.50 +0V2 C25 C24 H18 109.261 1.50 +0V2 H17 C24 H18 107.916 1.50 +0V2 C6 C25 C24 111.572 1.50 +0V2 C6 C25 H19 109.216 1.50 +0V2 C6 C25 H20 109.216 1.50 +0V2 C24 C25 H19 109.261 1.50 +0V2 C24 C25 H20 109.261 1.50 +0V2 H19 C25 H20 107.916 1.50 +0V2 C2 C26 N5 129.028 3.00 +0V2 C2 C26 C27 122.045 1.94 +0V2 N5 C26 C27 108.927 1.50 +0V2 C26 C27 N3 105.752 1.50 +0V2 C26 C27 C30 121.909 1.50 +0V2 N3 C27 C30 132.339 1.50 +0V2 C27 N3 C28 106.481 1.50 +0V2 C27 N3 H21 126.792 3.00 +0V2 C28 N3 H21 126.728 2.57 +0V2 N3 C28 N4 122.319 3.00 +0V2 N3 C28 N5 113.877 1.50 +0V2 N4 C28 N5 123.804 1.50 +0V2 C28 N4 C29 122.162 1.77 +0V2 C28 N4 H22 118.203 3.00 +0V2 C29 N4 H22 119.635 2.13 +0V2 N4 C29 H23 110.558 3.00 +0V2 N4 C29 H24 110.558 3.00 +0V2 N4 C29 H25 110.558 3.00 +0V2 H23 C29 H24 108.992 3.00 +0V2 H23 C29 H25 108.992 3.00 +0V2 H24 C29 H25 108.992 3.00 +0V2 C26 N5 C28 104.963 1.50 +0V2 C27 C30 C40 118.079 1.50 +0V2 C27 C30 H27 121.051 1.50 +0V2 C40 C30 H27 120.870 1.50 +0V2 C1 C40 C30 118.753 1.50 +0V2 C1 C40 C41 119.159 1.50 +0V2 C30 C40 C41 122.088 3.00 +0V2 C40 C41 O1 123.850 1.50 +0V2 C40 C41 N6 115.741 1.50 +0V2 O1 C41 N6 120.408 1.50 +0V2 C42 N6 C41 122.435 1.50 +0V2 C42 N6 H351 119.086 2.02 +0V2 C41 N6 H351 118.479 2.24 +0V2 N6 C42 N1 123.164 1.50 +0V2 N6 C42 N7 117.288 1.50 +0V2 N1 C42 N7 119.547 3.00 +0V2 C42 N7 H28 119.869 3.00 +0V2 C42 N7 H29 119.869 3.00 +0V2 H28 N7 H29 120.261 3.00 +0V2 C9 C10 C11 180.000 3.00 +0V2 C10 C11 C12 180.000 3.00 +0V2 C11 C12 C13 120.736 2.07 +0V2 C11 C12 C17 120.736 2.07 +0V2 C13 C12 C17 118.529 1.50 +0V2 C12 C13 C14 120.681 1.50 +0V2 C12 C13 H7 119.738 1.50 +0V2 C14 C13 H7 119.581 1.50 +0V2 C13 C14 C15 121.173 1.50 +0V2 C13 C14 H16 119.402 1.50 +0V2 C15 C14 H16 119.425 1.50 +0V2 C14 C15 C16 117.764 1.50 +0V2 C14 C15 C18 121.118 1.50 +0V2 C16 C15 C18 121.118 1.50 +0V2 C15 C16 C17 121.173 1.50 +0V2 C15 C16 H30 119.425 1.50 +0V2 C17 C16 H30 119.402 1.50 +0V2 C16 C17 C12 120.681 1.50 +0V2 C16 C17 H31 119.581 1.50 +0V2 C12 C17 H31 119.738 1.50 +0V2 C15 C18 C19 121.076 1.50 +0V2 C15 C18 C23 121.076 1.50 +0V2 C19 C18 C23 117.847 1.50 +0V2 C18 C19 C20 120.853 1.50 +0V2 C18 C19 H26 119.500 1.50 +0V2 C20 C19 H26 119.647 1.50 +0V2 C19 C20 C21 120.265 1.50 +0V2 C19 C20 H32 119.807 1.50 +0V2 C21 C20 H32 119.929 1.50 +0V2 C20 C21 C22 119.917 1.50 +0V2 C20 C21 H33 120.041 1.50 +0V2 C22 C21 H33 120.041 1.50 +0V2 C21 C22 C23 120.265 1.50 +0V2 C21 C22 H34 119.929 1.50 +0V2 C23 C22 H34 119.807 1.50 +0V2 C22 C23 C18 120.853 1.50 +0V2 C22 C23 H35 119.647 1.50 +0V2 C18 C23 H35 119.500 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -347,50 +430,49 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0V2 const_62 C2 C1 N1 C42 180.000 10.0 2 -0V2 const_92 N7 C42 N1 C1 180.000 10.0 2 -0V2 sp3_sp3_29 C25 C24 C9 C10 60.000 10.0 3 -0V2 sp3_sp3_37 C9 C24 C25 C6 60.000 10.0 3 -0V2 const_50 C2 C26 C27 N3 180.000 10.0 2 -0V2 const_80 C2 C26 N5 C28 180.000 10.0 2 -0V2 const_87 C26 C27 N3 C28 0.000 10.0 2 -0V2 const_53 C26 C27 C30 C40 0.000 10.0 2 -0V2 const_85 N4 C28 N3 C27 180.000 10.0 2 -0V2 sp2_sp2_1 N3 C28 N4 C29 180.000 5.0 2 -0V2 const_82 N4 C28 N5 C26 180.000 10.0 2 -0V2 sp2_sp3_7 C28 N4 C29 H23 0.000 10.0 6 -0V2 const_44 N1 C1 C2 C3 0.000 10.0 2 -0V2 const_64 N1 C1 C40 C30 180.000 10.0 2 -0V2 const_57 C27 C30 C40 C1 0.000 10.0 2 -0V2 const_68 C1 C40 C41 O1 180.000 10.0 2 -0V2 const_73 O1 C41 N6 C42 180.000 10.0 2 -0V2 const_77 N7 C42 N6 C41 180.000 10.0 2 -0V2 sp2_sp2_5 N6 C42 N7 H28 180.000 5.0 2 -0V2 other_tor_1 C9 C10 C11 C12 180.000 10.0 1 -0V2 other_tor_2 C10 C11 C12 C13 90.000 10.0 1 -0V2 const_sp2_sp2_3 C11 C12 C13 C14 180.000 5.0 2 -0V2 const_95 C11 C12 C17 C16 180.000 10.0 2 -0V2 const_48 C3 C2 C26 N5 0.000 10.0 2 -0V2 sp2_sp3_2 C1 C2 C3 C4 -90.000 10.0 6 -0V2 const_sp2_sp2_5 C12 C13 C14 C15 0.000 5.0 2 -0V2 const_sp2_sp2_9 C13 C14 C15 C16 0.000 5.0 2 -0V2 const_13 C14 C15 C16 C17 0.000 10.0 2 -0V2 sp2_sp2_9 C14 C15 C18 C19 180.000 5.0 2 -0V2 const_17 C15 C16 C17 C12 0.000 10.0 2 -0V2 const_23 C15 C18 C19 C20 180.000 10.0 2 -0V2 const_99 C15 C18 C23 C22 180.000 10.0 2 -0V2 const_25 C18 C19 C20 C21 0.000 10.0 2 -0V2 const_29 C19 C20 C21 C22 0.000 10.0 2 -0V2 const_33 C20 C21 C22 C23 0.000 10.0 2 -0V2 const_37 C21 C22 C23 C18 0.000 10.0 2 -0V2 sp3_sp3_46 C2 C3 C4 N2 180.000 10.0 3 -0V2 sp3_sp3_55 C3 C4 N2 C5 180.000 10.0 3 -0V2 sp3_sp3_62 C6 C5 N2 C4 -60.000 10.0 3 -0V2 sp3_sp3_68 N2 C5 C6 C7 -60.000 10.0 3 -0V2 sp3_sp3_77 C24 C25 C6 C5 -60.000 10.0 3 -0V2 sp3_sp3_7 C5 C6 C7 C8 180.000 10.0 3 -0V2 sp3_sp3_10 C6 C7 C8 C9 -60.000 10.0 3 -0V2 sp3_sp3_21 C7 C8 C9 C10 -60.000 10.0 3 +0V2 const_0 C2 C1 N1 C42 180.000 0.0 1 +0V2 const_1 N7 C42 N1 C1 180.000 0.0 1 +0V2 sp3_sp3_1 C25 C24 C9 C10 60.000 10.0 3 +0V2 sp3_sp3_2 C9 C24 C25 C6 60.000 10.0 3 +0V2 const_2 C2 C26 C27 N3 180.000 0.0 1 +0V2 const_3 C2 C26 N5 C28 180.000 0.0 1 +0V2 const_4 C26 C27 N3 C28 0.000 0.0 1 +0V2 const_5 C26 C27 C30 C40 0.000 0.0 1 +0V2 const_6 N4 C28 N3 C27 180.000 0.0 1 +0V2 sp2_sp2_1 N3 C28 N4 C29 180.000 5.0 2 +0V2 const_7 N4 C28 N5 C26 180.000 0.0 1 +0V2 sp2_sp3_1 C28 N4 C29 H23 0.000 20.0 6 +0V2 const_8 N1 C1 C2 C3 0.000 0.0 1 +0V2 const_9 N1 C1 C40 C30 180.000 0.0 1 +0V2 const_10 C27 C30 C40 C1 0.000 0.0 1 +0V2 const_11 C1 C40 C41 O1 180.000 0.0 1 +0V2 const_12 O1 C41 N6 C42 180.000 0.0 1 +0V2 const_13 N7 C42 N6 C41 180.000 0.0 1 +0V2 sp2_sp2_2 N6 C42 N7 H28 180.000 5.0 2 +0V2 const_14 C11 C12 C13 C14 180.000 0.0 1 +0V2 const_15 C11 C12 C17 C16 180.000 0.0 1 +0V2 const_16 C3 C2 C26 N5 0.000 0.0 1 +0V2 sp2_sp3_2 C1 C2 C3 C4 -90.000 20.0 6 +0V2 const_17 C12 C13 C14 C15 0.000 0.0 1 +0V2 const_18 C13 C14 C15 C16 0.000 0.0 1 +0V2 const_19 C14 C15 C16 C17 0.000 0.0 1 +0V2 sp2_sp2_3 C14 C15 C18 C19 180.000 5.0 2 +0V2 const_20 C15 C16 C17 C12 0.000 0.0 1 +0V2 const_21 C15 C18 C19 C20 180.000 0.0 1 +0V2 const_22 C15 C18 C23 C22 180.000 0.0 1 +0V2 const_23 C18 C19 C20 C21 0.000 0.0 1 +0V2 const_24 C19 C20 C21 C22 0.000 0.0 1 +0V2 const_25 C20 C21 C22 C23 0.000 0.0 1 +0V2 const_26 C21 C22 C23 C18 0.000 0.0 1 +0V2 sp3_sp3_3 C2 C3 C4 N2 180.000 10.0 3 +0V2 sp3_sp3_4 C3 C4 N2 C5 180.000 10.0 3 +0V2 sp3_sp3_5 C6 C5 N2 C4 -60.000 10.0 3 +0V2 sp3_sp3_6 N2 C5 C6 C7 -60.000 10.0 3 +0V2 sp3_sp3_7 C24 C25 C6 C5 -60.000 10.0 3 +0V2 sp3_sp3_8 C5 C6 C7 C8 180.000 10.0 3 +0V2 sp3_sp3_9 C6 C7 C8 C9 -60.000 10.0 3 +0V2 sp3_sp3_10 C7 C8 C9 C10 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -399,91 +481,141 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -0V2 chir_1 C6 C5 C7 C25 both -0V2 chir_2 C9 C10 C8 C24 both -0V2 chir_3 N2 C5 C4 H6 both +0V2 chir_1 C6 C5 C7 C25 both +0V2 chir_2 C9 C10 C8 C24 both +0V2 chir_3 N2 C5 C4 H6 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0V2 plan-1 C1 0.020 -0V2 plan-1 C2 0.020 -0V2 plan-1 C26 0.020 -0V2 plan-1 C27 0.020 -0V2 plan-1 C3 0.020 -0V2 plan-1 C30 0.020 -0V2 plan-1 C40 0.020 -0V2 plan-1 C41 0.020 -0V2 plan-1 C42 0.020 -0V2 plan-1 H27 0.020 -0V2 plan-1 H351 0.020 -0V2 plan-1 N1 0.020 -0V2 plan-1 N3 0.020 -0V2 plan-1 N5 0.020 -0V2 plan-1 N6 0.020 -0V2 plan-1 N7 0.020 -0V2 plan-1 O1 0.020 -0V2 plan-2 C2 0.020 -0V2 plan-2 C26 0.020 -0V2 plan-2 C27 0.020 -0V2 plan-2 C28 0.020 -0V2 plan-2 C30 0.020 -0V2 plan-2 H21 0.020 -0V2 plan-2 N3 0.020 -0V2 plan-2 N4 0.020 -0V2 plan-2 N5 0.020 -0V2 plan-3 C11 0.020 -0V2 plan-3 C12 0.020 -0V2 plan-3 C13 0.020 -0V2 plan-3 C14 0.020 -0V2 plan-3 C15 0.020 -0V2 plan-3 C16 0.020 -0V2 plan-3 C17 0.020 -0V2 plan-3 C18 0.020 -0V2 plan-3 H16 0.020 -0V2 plan-3 H30 0.020 -0V2 plan-3 H31 0.020 -0V2 plan-3 H7 0.020 -0V2 plan-4 C15 0.020 -0V2 plan-4 C18 0.020 -0V2 plan-4 C19 0.020 -0V2 plan-4 C20 0.020 -0V2 plan-4 C21 0.020 -0V2 plan-4 C22 0.020 -0V2 plan-4 C23 0.020 -0V2 plan-4 H26 0.020 -0V2 plan-4 H32 0.020 -0V2 plan-4 H33 0.020 -0V2 plan-4 H34 0.020 -0V2 plan-4 H35 0.020 -0V2 plan-5 C28 0.020 -0V2 plan-5 C29 0.020 -0V2 plan-5 H22 0.020 -0V2 plan-5 N4 0.020 -0V2 plan-6 C42 0.020 -0V2 plan-6 H28 0.020 -0V2 plan-6 H29 0.020 -0V2 plan-6 N7 0.020 +0V2 plan-1 C1 0.020 +0V2 plan-1 C2 0.020 +0V2 plan-1 C30 0.020 +0V2 plan-1 C40 0.020 +0V2 plan-1 C41 0.020 +0V2 plan-1 C42 0.020 +0V2 plan-1 H351 0.020 +0V2 plan-1 N1 0.020 +0V2 plan-1 N6 0.020 +0V2 plan-1 N7 0.020 +0V2 plan-1 O1 0.020 +0V2 plan-2 C2 0.020 +0V2 plan-2 C26 0.020 +0V2 plan-2 C27 0.020 +0V2 plan-2 C28 0.020 +0V2 plan-2 C30 0.020 +0V2 plan-2 H21 0.020 +0V2 plan-2 N3 0.020 +0V2 plan-2 N4 0.020 +0V2 plan-2 N5 0.020 +0V2 plan-3 C1 0.020 +0V2 plan-3 C2 0.020 +0V2 plan-3 C26 0.020 +0V2 plan-3 C27 0.020 +0V2 plan-3 C3 0.020 +0V2 plan-3 C30 0.020 +0V2 plan-3 C40 0.020 +0V2 plan-3 C41 0.020 +0V2 plan-3 H27 0.020 +0V2 plan-3 N1 0.020 +0V2 plan-3 N3 0.020 +0V2 plan-3 N5 0.020 +0V2 plan-4 C11 0.020 +0V2 plan-4 C12 0.020 +0V2 plan-4 C13 0.020 +0V2 plan-4 C14 0.020 +0V2 plan-4 C15 0.020 +0V2 plan-4 C16 0.020 +0V2 plan-4 C17 0.020 +0V2 plan-4 C18 0.020 +0V2 plan-4 H16 0.020 +0V2 plan-4 H30 0.020 +0V2 plan-4 H31 0.020 +0V2 plan-4 H7 0.020 +0V2 plan-5 C15 0.020 +0V2 plan-5 C18 0.020 +0V2 plan-5 C19 0.020 +0V2 plan-5 C20 0.020 +0V2 plan-5 C21 0.020 +0V2 plan-5 C22 0.020 +0V2 plan-5 C23 0.020 +0V2 plan-5 H26 0.020 +0V2 plan-5 H32 0.020 +0V2 plan-5 H33 0.020 +0V2 plan-5 H34 0.020 +0V2 plan-5 H35 0.020 +0V2 plan-6 C28 0.020 +0V2 plan-6 C29 0.020 +0V2 plan-6 H22 0.020 +0V2 plan-6 N4 0.020 +0V2 plan-7 C42 0.020 +0V2 plan-7 H28 0.020 +0V2 plan-7 H29 0.020 +0V2 plan-7 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0V2 ring-1 N1 YES +0V2 ring-1 C1 YES +0V2 ring-1 C40 YES +0V2 ring-1 C41 YES +0V2 ring-1 N6 YES +0V2 ring-1 C42 YES +0V2 ring-2 C6 NO +0V2 ring-2 C7 NO +0V2 ring-2 C8 NO +0V2 ring-2 C9 NO +0V2 ring-2 C24 NO +0V2 ring-2 C25 NO +0V2 ring-3 C26 YES +0V2 ring-3 C27 YES +0V2 ring-3 N3 YES +0V2 ring-3 C28 YES +0V2 ring-3 N5 YES +0V2 ring-4 C1 YES +0V2 ring-4 C2 YES +0V2 ring-4 C26 YES +0V2 ring-4 C27 YES +0V2 ring-4 C30 YES +0V2 ring-4 C40 YES +0V2 ring-5 C12 YES +0V2 ring-5 C13 YES +0V2 ring-5 C14 YES +0V2 ring-5 C15 YES +0V2 ring-5 C16 YES +0V2 ring-5 C17 YES +0V2 ring-6 C18 YES +0V2 ring-6 C19 YES +0V2 ring-6 C20 YES +0V2 ring-6 C21 YES +0V2 ring-6 C22 YES +0V2 ring-6 C23 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0V2 SMILES ACDLabs 12.01 O=C2c3cc1nc(nc1c(c3N=C(N)N2)CCNCC6CCC(C#Cc5ccc(c4ccccc4)cc5)CC6)NC -0V2 InChI InChI 1.03 InChI=1S/C33H35N7O/c1-35-33-37-28-19-27-29(38-32(34)40-31(27)41)26(30(28)39-33)17-18-36-20-23-11-9-21(10-12-23)7-8-22-13-15-25(16-14-22)24-5-3-2-4-6-24/h2-6,13-16,19,21,23,36H,9-12,17-18,20H2,1H3,(H2,35,37,39)(H3,34,38,40,41)/t21-,23- -0V2 InChIKey InChI 1.03 MEAOCIHCGKYHPF-AFARHQOCSA-N -0V2 SMILES_CANONICAL CACTVS 3.370 CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNC[C@@H]4CC[C@H](CC4)C#Cc5ccc(cc5)c6ccccc6)c2n1)N -0V2 SMILES CACTVS 3.370 CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNC[CH]4CC[CH](CC4)C#Cc5ccc(cc5)c6ccccc6)c2n1)N -0V2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CNc1[nH]c2cc3c(c(c2n1)CCNCC4CCC(CC4)C#Cc5ccc(cc5)c6ccccc6)N=C(NC3=O)N -0V2 SMILES "OpenEye OEToolkits" 1.7.6 CNc1[nH]c2cc3c(c(c2n1)CCNCC4CCC(CC4)C#Cc5ccc(cc5)c6ccccc6)N=C(NC3=O)N +0V2 SMILES ACDLabs 12.01 "O=C2c3cc1nc(nc1c(c3N=C(N)N2)CCNCC6CCC(C#Cc5ccc(c4ccccc4)cc5)CC6)NC" +0V2 InChI InChI 1.03 "InChI=1S/C33H35N7O/c1-35-33-37-28-19-27-29(38-32(34)40-31(27)41)26(30(28)39-33)17-18-36-20-23-11-9-21(10-12-23)7-8-22-13-15-25(16-14-22)24-5-3-2-4-6-24/h2-6,13-16,19,21,23,36H,9-12,17-18,20H2,1H3,(H2,35,37,39)(H3,34,38,40,41)/t21-,23-" +0V2 InChIKey InChI 1.03 MEAOCIHCGKYHPF-AFARHQOCSA-N +0V2 SMILES_CANONICAL CACTVS 3.370 "CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNC[C@@H]4CC[C@H](CC4)C#Cc5ccc(cc5)c6ccccc6)c2n1)N" +0V2 SMILES CACTVS 3.370 "CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNC[CH]4CC[CH](CC4)C#Cc5ccc(cc5)c6ccccc6)c2n1)N" +0V2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CNc1[nH]c2cc3c(c(c2n1)CCNCC4CCC(CC4)C#Cc5ccc(cc5)c6ccccc6)N=C(NC3=O)N" +0V2 SMILES "OpenEye OEToolkits" 1.7.6 "CNc1[nH]c2cc3c(c(c2n1)CCNCC4CCC(CC4)C#Cc5ccc(cc5)c6ccccc6)N=C(NC3=O)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0V2 acedrg 243 "dictionary generator" -0V2 acedrg_database 11 "data source" -0V2 rdkit 2017.03.2 "Chemoinformatics tool" -0V2 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0V2 acedrg 326 "dictionary generator" +0V2 acedrg_database 12 "data source" +0V2 rdkit 2023.03.3 "Chemoinformatics tool" +0V2 servalcat 0.4.120 'optimization tool' diff --git a/0/0V3.cif b/0/0V3.cif index c01a6afd0..361e40248 100644 --- a/0/0V3.cif +++ b/0/0V3.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,163 +7,235 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0V3 0V3 6-amino-2-(methylamino)-4-[2-({[trans-4-(pyridin-3-ylethynyl)cyclohexyl]methyl}amino)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one NON-POLYMER 65 35 . -# +0V3 0V3 "6-amino-2-(methylamino)-4-[2-({[trans-4-(pyridin-3-ylethynyl)cyclohexyl]methyl}amino)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" NON-POLYMER 65 35 . + data_comp_0V3 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0V3 N2 N NRD6 0 3.556 -2.262 0.395 -0V3 C1 C CR66 0 4.417 -1.165 0.340 -0V3 C2 C CR66 0 5.805 -1.334 0.043 -0V3 C3 C CR16 0 6.654 -0.205 -0.008 -0V3 C4 C CR56 0 6.126 1.038 0.230 -0V3 N3 N NR5 0 6.688 2.293 0.251 -0V3 C5 C CR5 0 5.687 3.164 0.542 -0V3 N4 N NH1 0 5.869 4.497 0.650 -0V3 C6 C CH3 0 6.748 5.217 -0.251 -0V3 N5 N NRD5 0 4.521 2.576 0.716 -0V3 C7 C CR56 0 4.770 1.221 0.522 -0V3 C8 C CR6 0 3.886 0.143 0.588 -0V3 C9 C CH2 0 2.421 0.365 0.903 -0V3 C10 C CH2 0 1.540 0.351 -0.342 -0V3 N6 N NT1 0 0.144 0.681 -0.027 -0V3 C11 C CH2 0 -0.779 0.458 -1.144 -0V3 C12 C CH1 0 -2.241 0.575 -0.726 -0V3 C13 C CH2 0 -2.727 -0.689 -0.029 -0V3 C14 C CH2 0 -4.201 -0.596 0.363 -0V3 C15 C CH1 0 -5.069 -0.276 -0.843 -0V3 C16 C CSP 0 -6.480 -0.141 -0.432 -0V3 C17 C CSP 0 -7.618 -0.092 -0.070 -0V3 C23 C CH2 0 -4.598 0.994 -1.536 -0V3 C24 C CH2 0 -3.129 0.899 -1.921 -0V3 C25 C CR6 0 6.303 -2.686 -0.201 -0V3 O1 O O 0 7.477 -2.953 -0.466 -0V3 N8 N NR6 0 5.370 -3.702 -0.121 -0V3 C26 C CR6 0 4.042 -3.482 0.169 -0V3 N9 N NH2 0 3.235 -4.547 0.218 -0V3 C18 C CR6 0 -9.003 -0.037 0.315 -0V3 C19 C CR16 0 -9.958 0.582 -0.488 -0V3 N1 N NRD6 0 -11.256 0.663 -0.182 -0V3 C21 C CR16 0 -11.649 0.111 0.972 -0V3 C22 C CR16 0 -10.788 -0.525 1.839 -0V3 C27 C CR16 0 -9.447 -0.601 1.508 -0V3 H2 H H 0 7.573 -0.302 -0.203 -0V3 H3 H H 0 7.528 2.499 0.104 -0V3 H4 H H 0 5.446 4.938 1.276 -0V3 H5 H H 0 7.654 4.882 -0.178 -0V3 H6 H H 0 6.752 6.161 -0.036 -0V3 H7 H H 0 6.454 5.111 -1.167 -0V3 H9 H H 0 2.313 1.227 1.359 -0V3 H10 H H 0 2.113 -0.333 1.520 -0V3 H11 H H 0 1.581 -0.541 -0.751 -0V3 H12 H H 0 1.890 1.000 -0.990 -0V3 H13 H H 0 -0.109 0.192 0.682 -0V3 H15 H H 0 -0.623 -0.434 -1.518 -0V3 H16 H H 0 -0.589 1.114 -1.848 -0V3 H17 H H 0 -2.309 1.320 -0.087 -0V3 H18 H H 0 -2.600 -1.455 -0.625 -0V3 H19 H H 0 -2.192 -0.842 0.775 -0V3 H20 H H 0 -4.314 0.103 1.040 -0V3 H21 H H 0 -4.488 -1.447 0.754 -0V3 H22 H H 0 -5.003 -1.019 -1.479 -0V3 H24 H H 0 -4.729 1.758 -0.937 -0V3 H25 H H 0 -5.136 1.143 -2.341 -0V3 H26 H H 0 -3.019 0.205 -2.601 -0V3 H27 H H 0 -2.845 1.750 -2.312 -0V3 H1 H H 0 5.641 -4.534 -0.264 -0V3 H28 H H 0 3.336 -5.198 -0.360 -0V3 H29 H H 0 2.608 -4.591 0.830 -0V3 H8 H H 0 -9.669 0.968 -1.299 -0V3 H14 H H 0 -12.561 0.161 1.201 -0V3 H23 H H 0 -11.106 -0.901 2.643 -0V3 H30 H H 0 -8.840 -1.031 2.086 +0V3 N2 N2 N N20 0 3.614 -2.240 0.572 +0V3 C1 C1 C CR66 0 4.453 -1.164 0.419 +0V3 C2 C2 C CR66 0 5.830 -1.341 0.099 +0V3 C3 C3 C CR16 0 6.668 -0.217 -0.052 +0V3 C4 C4 C CR56 0 6.137 1.034 0.110 +0V3 N3 N3 N NH1 0 6.698 2.297 0.024 +0V3 C5 C5 C CR5 0 5.701 3.196 0.280 +0V3 N4 N4 N NH1 0 5.809 4.547 0.299 +0V3 C6 C6 C CH3 0 7.010 5.315 0.042 +0V3 N5 N5 N N20 0 4.538 2.596 0.527 +0V3 C7 C7 C CR56 0 4.793 1.231 0.424 +0V3 C8 C8 C CR6 0 3.915 0.148 0.591 +0V3 C9 C9 C CH2 0 2.463 0.414 0.923 +0V3 C10 C10 C CH2 0 1.606 0.508 -0.336 +0V3 N6 N6 N N31 0 0.163 0.587 -0.030 +0V3 C11 C11 C CH2 0 -0.758 0.452 -1.187 +0V3 C12 C12 C CH1 0 -2.238 0.541 -0.787 +0V3 C13 C13 C CH2 0 -2.739 -0.706 -0.006 +0V3 C14 C14 C CH2 0 -4.223 -0.624 0.357 +0V3 C15 C15 C CH1 0 -5.107 -0.366 -0.869 +0V3 C16 C16 C CSP 0 -6.519 -0.252 -0.482 +0V3 C17 C17 C CSP 0 -7.669 -0.165 -0.160 +0V3 C23 C23 C CH2 0 -4.642 0.872 -1.647 +0V3 C24 C24 C CH2 0 -3.152 0.809 -2.014 +0V3 C25 C25 C CR6 0 6.339 -2.698 -0.065 +0V3 O1 O1 O O 0 7.509 -2.967 -0.343 +0V3 N8 N8 N NH1 0 5.421 -3.703 0.106 +0V3 C26 C26 C CR6 0 4.107 -3.457 0.415 +0V3 N9 N9 N NH2 0 3.293 -4.514 0.563 +0V3 C18 C18 C CR6 0 -9.047 -0.064 0.221 +0V3 C19 C19 C CR16 0 -9.988 0.537 -0.610 +0V3 N1 N1 N N20 0 -11.281 0.659 -0.309 +0V3 C21 C21 C CR16 0 -11.684 0.167 0.867 +0V3 C22 C22 C CR16 0 -10.835 -0.446 1.759 +0V3 C27 C27 C CR16 0 -9.500 -0.565 1.436 +0V3 H2 H2 H H 0 7.595 -0.327 -0.268 +0V3 H3 H3 H H 0 7.530 2.455 -0.163 +0V3 H4 H4 H H 0 5.092 4.976 0.481 +0V3 H5 H5 H H 0 7.781 4.756 -0.118 +0V3 H6 H6 H H 0 7.202 5.885 0.800 +0V3 H7 H7 H H 0 6.879 5.878 -0.735 +0V3 H9 H9 H H 0 2.122 -0.302 1.496 +0V3 H10 H10 H H 0 2.390 1.252 1.424 +0V3 H11 H11 H H 0 1.873 1.304 -0.844 +0V3 H12 H12 H H 0 1.780 -0.281 -0.895 +0V3 H13 H13 H H 0 -0.024 -0.039 0.630 +0V3 H15 H15 H H 0 -0.554 1.162 -1.836 +0V3 H16 H16 H H 0 -0.594 -0.410 -1.630 +0V3 H17 H17 H H 0 -2.322 1.317 -0.185 +0V3 H18 H18 H H 0 -2.584 -1.509 -0.546 +0V3 H19 H19 H H 0 -2.218 -0.798 0.818 +0V3 H20 H20 H H 0 -4.495 -1.466 0.779 +0V3 H21 H21 H H 0 -4.356 0.094 1.012 +0V3 H22 H22 H H 0 -5.027 -1.151 -1.472 +0V3 H24 H24 H H 0 -4.807 1.675 -1.108 +0V3 H25 H25 H H 0 -5.170 0.952 -2.469 +0V3 H26 H26 H H 0 -2.892 1.658 -2.428 +0V3 H27 H27 H H 0 -3.016 0.101 -2.678 +0V3 H1 H1 H H 0 5.691 -4.523 0.015 +0V3 H28 H28 H H 0 2.446 -4.390 0.760 +0V3 H29 H29 H H 0 3.592 -5.334 0.465 +0V3 H8 H8 H H 0 -9.693 0.881 -1.438 +0V3 H14 H14 H H 0 -12.595 0.246 1.093 +0V3 H23 H23 H H 0 -11.162 -0.779 2.580 +0V3 H30 H30 H H 0 -8.901 -0.981 2.032 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0V3 N2 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]N){1|C<4>,1|H<1>,3|C<3>} +0V3 C1 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[5a,6a]C)(N[6a]C[6a]){1|C<3>,1|H<1>,1|N<2>,1|O<1>,2|N<3>} +0V3 C2 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[5a,6a]H)(C[6a]N[6a]O){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +0V3 C3 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|N<2>} +0V3 C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]H)(N[5a]C[5a]H){1|C<4>,1|N<3>,2|C<3>} +0V3 N3 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>} +0V3 C5 C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH){2|C<3>} +0V3 N4 N(C[5a]N[5a]2)(CH3)(H) +0V3 C6 C(NC[5a]H)(H)3 +0V3 N5 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|C<4>,1|H<1>,2|C<3>} +0V3 C7 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]C)(N[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>,2|H<1>} +0V3 C8 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[6a,6a]N[6a])(CCHH){1|N<3>,4|C<3>} +0V3 C9 C(C[6a]C[5a,6a]C[6a,6a])(CHHN)(H)2 +0V3 C10 C(CC[6a]HH)(NCH)(H)2 +0V3 N6 N(CC[6]HH)(CCHH)(H) +0V3 C11 C(C[6]C[6]2H)(NCH)(H)2 +0V3 C12 C[6](C[6]C[6]HH)2(CHHN)(H){1|C<4>,4|H<1>} +0V3 C13 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<2>,1|C<4>,3|H<1>} +0V3 C14 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>} +0V3 C15 C[6](C[6]C[6]HH)2(CC)(H){1|C<4>,4|H<1>} +0V3 C16 C(C[6]C[6]2H)(CC[6a]) +0V3 C17 C(C[6a]C[6a]2)(CC[6]) +0V3 C23 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>} +0V3 C24 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<2>,1|C<4>,3|H<1>} +0V3 C25 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +0V3 O1 O(C[6a]C[6a,6a]N[6a]) +0V3 N8 N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]N)(H){2|C<3>} +0V3 C26 C[6a](N[6a]C[6a,6a])(N[6a]C[6a]H)(NHH){1|O<1>,2|C<3>} +0V3 N9 N(C[6a]N[6a]2)(H)2 +0V3 C18 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CC){1|C<3>,1|H<1>} +0V3 C19 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +0V3 N1 N[6a](C[6a]C[6a]H)2{1|C<2>,1|C<3>,1|H<1>} +0V3 C21 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +0V3 C22 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<2>,1|C<3>} +0V3 C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|N<2>,2|H<1>} +0V3 H2 H(C[6a]C[5a,6a]C[6a,6a]) +0V3 H3 H(N[5a]C[5a,6a]C[5a]) +0V3 H4 H(NC[5a]C) +0V3 H5 H(CHHN) +0V3 H6 H(CHHN) +0V3 H7 H(CHHN) +0V3 H9 H(CC[6a]CH) +0V3 H10 H(CC[6a]CH) +0V3 H11 H(CCHN) +0V3 H12 H(CCHN) +0V3 H13 H(NCC) +0V3 H15 H(CC[6]HN) +0V3 H16 H(CC[6]HN) +0V3 H17 H(C[6]C[6]2C) +0V3 H18 H(C[6]C[6]2H) +0V3 H19 H(C[6]C[6]2H) +0V3 H20 H(C[6]C[6]2H) +0V3 H21 H(C[6]C[6]2H) +0V3 H22 H(C[6]C[6]2C) +0V3 H24 H(C[6]C[6]2H) +0V3 H25 H(C[6]C[6]2H) +0V3 H26 H(C[6]C[6]2H) +0V3 H27 H(C[6]C[6]2H) +0V3 H1 H(N[6a]C[6a]2) +0V3 H28 H(NC[6a]H) +0V3 H29 H(NC[6a]H) +0V3 H8 H(C[6a]C[6a]N[6a]) +0V3 H14 H(C[6a]C[6a]N[6a]) +0V3 H23 H(C[6a]C[6a]2) +0V3 H30 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0V3 C16 C17 TRIPLE n 1.196 0.0100 1.196 0.0100 -0V3 C15 C16 SINGLE n 1.476 0.0100 1.476 0.0100 -0V3 N4 C6 SINGLE n 1.450 0.0100 1.450 0.0100 -0V3 C14 C15 SINGLE n 1.519 0.0120 1.519 0.0120 -0V3 C13 C14 SINGLE n 1.527 0.0100 1.527 0.0100 -0V3 C15 C23 SINGLE n 1.519 0.0120 1.519 0.0120 -0V3 C5 N4 SINGLE n 1.349 0.0100 1.349 0.0100 -0V3 C12 C13 SINGLE n 1.520 0.0120 1.520 0.0120 -0V3 C23 C24 SINGLE n 1.519 0.0120 1.519 0.0120 -0V3 C12 C24 SINGLE n 1.520 0.0120 1.520 0.0120 -0V3 C11 C12 SINGLE n 1.524 0.0100 1.524 0.0100 -0V3 C5 N5 DOUBLE y 1.318 0.0100 1.318 0.0100 -0V3 N3 C5 SINGLE y 1.359 0.0116 1.359 0.0116 -0V3 N6 C11 SINGLE n 1.464 0.0107 1.464 0.0107 -0V3 C10 N6 SINGLE n 1.467 0.0124 1.467 0.0124 -0V3 N5 C7 SINGLE y 1.391 0.0100 1.391 0.0100 -0V3 C4 N3 SINGLE y 1.375 0.0100 1.375 0.0100 -0V3 C9 C10 SINGLE n 1.525 0.0180 1.525 0.0180 -0V3 C4 C7 DOUBLE y 1.397 0.0100 1.397 0.0100 -0V3 C7 C8 SINGLE y 1.390 0.0138 1.390 0.0138 -0V3 C8 C9 SINGLE n 1.512 0.0100 1.512 0.0100 -0V3 C3 C4 SINGLE y 1.368 0.0100 1.368 0.0100 -0V3 C1 C8 DOUBLE y 1.427 0.0100 1.427 0.0100 -0V3 C2 C3 DOUBLE y 1.407 0.0100 1.407 0.0100 -0V3 C1 C2 SINGLE y 1.421 0.0106 1.421 0.0106 -0V3 N2 C1 SINGLE y 1.392 0.0100 1.392 0.0100 -0V3 C2 C25 SINGLE y 1.458 0.0100 1.458 0.0100 -0V3 N2 C26 DOUBLE y 1.321 0.0162 1.321 0.0162 -0V3 C25 O1 DOUBLE n 1.232 0.0104 1.232 0.0104 -0V3 C25 N8 SINGLE y 1.377 0.0110 1.377 0.0110 -0V3 N8 C26 SINGLE y 1.372 0.0100 1.372 0.0100 -0V3 C26 N9 SINGLE n 1.337 0.0120 1.337 0.0120 -0V3 C17 C18 SINGLE n 1.439 0.0120 1.439 0.0120 -0V3 C18 C19 DOUBLE y 1.390 0.0100 1.390 0.0100 -0V3 C19 N1 SINGLE y 1.333 0.0100 1.333 0.0100 -0V3 N1 C21 DOUBLE y 1.335 0.0100 1.335 0.0100 -0V3 C21 C22 SINGLE y 1.373 0.0107 1.373 0.0107 -0V3 C22 C27 DOUBLE y 1.379 0.0100 1.379 0.0100 -0V3 C18 C27 SINGLE y 1.388 0.0100 1.388 0.0100 -0V3 C3 H2 SINGLE n 1.082 0.0130 0.945 0.0200 -0V3 N3 H3 SINGLE n 1.016 0.0100 0.877 0.0200 -0V3 N4 H4 SINGLE n 1.016 0.0100 0.875 0.0106 -0V3 C6 H5 SINGLE n 1.089 0.0100 0.968 0.0200 -0V3 C6 H6 SINGLE n 1.089 0.0100 0.968 0.0200 -0V3 C6 H7 SINGLE n 1.089 0.0100 0.968 0.0200 -0V3 C9 H9 SINGLE n 1.089 0.0100 0.981 0.0150 -0V3 C9 H10 SINGLE n 1.089 0.0100 0.981 0.0150 -0V3 C10 H11 SINGLE n 1.089 0.0100 0.982 0.0143 -0V3 C10 H12 SINGLE n 1.089 0.0100 0.982 0.0143 -0V3 N6 H13 SINGLE n 1.036 0.0160 0.899 0.0200 -0V3 C11 H15 SINGLE n 1.089 0.0100 0.980 0.0100 -0V3 C11 H16 SINGLE n 1.089 0.0100 0.980 0.0100 -0V3 C12 H17 SINGLE n 1.089 0.0100 0.984 0.0189 -0V3 C13 H18 SINGLE n 1.089 0.0100 0.978 0.0143 -0V3 C13 H19 SINGLE n 1.089 0.0100 0.978 0.0143 -0V3 C14 H20 SINGLE n 1.089 0.0100 0.980 0.0153 -0V3 C14 H21 SINGLE n 1.089 0.0100 0.980 0.0153 -0V3 C15 H22 SINGLE n 1.089 0.0100 0.980 0.0200 -0V3 C23 H24 SINGLE n 1.089 0.0100 0.980 0.0153 -0V3 C23 H25 SINGLE n 1.089 0.0100 0.980 0.0153 -0V3 C24 H26 SINGLE n 1.089 0.0100 0.978 0.0143 -0V3 C24 H27 SINGLE n 1.089 0.0100 0.978 0.0143 -0V3 N8 H1 SINGLE n 1.016 0.0100 0.886 0.0200 -0V3 N9 H28 SINGLE n 1.016 0.0100 0.877 0.0200 -0V3 N9 H29 SINGLE n 1.016 0.0100 0.877 0.0200 -0V3 C19 H8 SINGLE n 1.082 0.0130 0.943 0.0200 -0V3 C21 H14 SINGLE n 1.082 0.0130 0.942 0.0166 -0V3 C22 H23 SINGLE n 1.082 0.0130 0.943 0.0100 -0V3 C27 H30 SINGLE n 1.082 0.0130 0.942 0.0155 +0V3 C16 C17 TRIPLE n 1.199 0.0114 1.199 0.0114 +0V3 C15 C16 SINGLE n 1.469 0.0100 1.469 0.0100 +0V3 N4 C6 SINGLE n 1.445 0.0100 1.445 0.0100 +0V3 C14 C15 SINGLE n 1.528 0.0100 1.528 0.0100 +0V3 C13 C14 SINGLE n 1.523 0.0112 1.523 0.0112 +0V3 C15 C23 SINGLE n 1.528 0.0100 1.528 0.0100 +0V3 C5 N4 SINGLE n 1.347 0.0100 1.347 0.0100 +0V3 C12 C13 SINGLE n 1.529 0.0162 1.529 0.0162 +0V3 C23 C24 SINGLE n 1.527 0.0119 1.527 0.0119 +0V3 C12 C24 SINGLE n 1.529 0.0162 1.529 0.0162 +0V3 C11 C12 SINGLE n 1.518 0.0159 1.518 0.0159 +0V3 C5 N5 DOUBLE y 1.332 0.0200 1.332 0.0200 +0V3 N3 C5 SINGLE y 1.361 0.0109 1.361 0.0109 +0V3 N6 C11 SINGLE n 1.465 0.0175 1.465 0.0175 +0V3 C10 N6 SINGLE n 1.465 0.0161 1.465 0.0161 +0V3 N5 C7 SINGLE y 1.393 0.0100 1.393 0.0100 +0V3 C4 N3 SINGLE y 1.383 0.0100 1.383 0.0100 +0V3 C9 C10 SINGLE n 1.522 0.0182 1.522 0.0182 +0V3 C4 C7 DOUBLE y 1.397 0.0104 1.397 0.0104 +0V3 C7 C8 SINGLE y 1.413 0.0200 1.413 0.0200 +0V3 C8 C9 SINGLE n 1.512 0.0100 1.512 0.0100 +0V3 C3 C4 SINGLE y 1.368 0.0100 1.368 0.0100 +0V3 C1 C8 DOUBLE y 1.428 0.0100 1.428 0.0100 +0V3 C2 C3 DOUBLE y 1.406 0.0110 1.406 0.0110 +0V3 C1 C2 SINGLE y 1.424 0.0100 1.424 0.0100 +0V3 N2 C1 SINGLE y 1.372 0.0108 1.372 0.0108 +0V3 C2 C25 SINGLE y 1.458 0.0100 1.458 0.0100 +0V3 N2 C26 DOUBLE y 1.320 0.0139 1.320 0.0139 +0V3 C25 O1 DOUBLE n 1.232 0.0104 1.232 0.0104 +0V3 C25 N8 SINGLE y 1.372 0.0100 1.372 0.0100 +0V3 N8 C26 SINGLE y 1.370 0.0110 1.370 0.0110 +0V3 C26 N9 SINGLE n 1.338 0.0128 1.338 0.0128 +0V3 C17 C18 SINGLE n 1.434 0.0100 1.434 0.0100 +0V3 C18 C19 DOUBLE y 1.393 0.0109 1.393 0.0109 +0V3 C19 N1 SINGLE y 1.333 0.0115 1.333 0.0115 +0V3 N1 C21 DOUBLE y 1.337 0.0121 1.337 0.0121 +0V3 C21 C22 SINGLE y 1.375 0.0142 1.375 0.0142 +0V3 C22 C27 DOUBLE y 1.379 0.0100 1.379 0.0100 +0V3 C18 C27 SINGLE y 1.389 0.0100 1.389 0.0100 +0V3 C3 H2 SINGLE n 1.085 0.0150 0.959 0.0200 +0V3 N3 H3 SINGLE n 1.013 0.0120 0.869 0.0200 +0V3 N4 H4 SINGLE n 1.013 0.0120 0.855 0.0124 +0V3 C6 H5 SINGLE n 1.092 0.0100 0.968 0.0191 +0V3 C6 H6 SINGLE n 1.092 0.0100 0.968 0.0191 +0V3 C6 H7 SINGLE n 1.092 0.0100 0.968 0.0191 +0V3 C9 H9 SINGLE n 1.092 0.0100 0.979 0.0139 +0V3 C9 H10 SINGLE n 1.092 0.0100 0.979 0.0139 +0V3 C10 H11 SINGLE n 1.092 0.0100 0.981 0.0146 +0V3 C10 H12 SINGLE n 1.092 0.0100 0.981 0.0146 +0V3 N6 H13 SINGLE n 1.018 0.0520 0.927 0.0200 +0V3 C11 H15 SINGLE n 1.092 0.0100 0.981 0.0171 +0V3 C11 H16 SINGLE n 1.092 0.0100 0.981 0.0171 +0V3 C12 H17 SINGLE n 1.092 0.0100 0.984 0.0171 +0V3 C13 H18 SINGLE n 1.092 0.0100 0.979 0.0138 +0V3 C13 H19 SINGLE n 1.092 0.0100 0.979 0.0138 +0V3 C14 H20 SINGLE n 1.092 0.0100 0.980 0.0163 +0V3 C14 H21 SINGLE n 1.092 0.0100 0.980 0.0163 +0V3 C15 H22 SINGLE n 1.092 0.0100 0.993 0.0115 +0V3 C23 H24 SINGLE n 1.092 0.0100 0.980 0.0163 +0V3 C23 H25 SINGLE n 1.092 0.0100 0.980 0.0163 +0V3 C24 H26 SINGLE n 1.092 0.0100 0.979 0.0138 +0V3 C24 H27 SINGLE n 1.092 0.0100 0.979 0.0138 +0V3 N8 H1 SINGLE n 1.013 0.0120 0.869 0.0200 +0V3 N9 H28 SINGLE n 1.013 0.0120 0.877 0.0200 +0V3 N9 H29 SINGLE n 1.013 0.0120 0.877 0.0200 +0V3 C19 H8 SINGLE n 1.085 0.0150 0.944 0.0200 +0V3 C21 H14 SINGLE n 1.085 0.0150 0.942 0.0182 +0V3 C22 H23 SINGLE n 1.085 0.0150 0.944 0.0182 +0V3 C27 H30 SINGLE n 1.085 0.0150 0.942 0.0170 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -172,128 +243,129 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0V3 C1 N2 C26 118.272 1.50 -0V3 C8 C1 C2 119.946 2.23 -0V3 C8 C1 N2 118.203 1.50 -0V3 C2 C1 N2 121.851 1.50 -0V3 C3 C2 C1 118.728 1.50 -0V3 C3 C2 C25 121.862 1.75 -0V3 C1 C2 C25 119.410 1.50 -0V3 C4 C3 C2 118.208 1.50 -0V3 C4 C3 H2 120.772 1.50 -0V3 C2 C3 H2 121.020 1.50 -0V3 N3 C4 C7 105.659 1.50 -0V3 N3 C4 C3 132.439 1.50 -0V3 C7 C4 C3 121.902 1.50 -0V3 C5 N3 C4 106.729 1.50 -0V3 C5 N3 H3 126.021 2.12 -0V3 C4 N3 H3 127.250 1.93 -0V3 N4 C5 N5 123.590 2.83 -0V3 N4 C5 N3 122.791 1.89 -0V3 N5 C5 N3 113.619 1.50 -0V3 C6 N4 C5 120.936 2.32 -0V3 C6 N4 H4 119.484 2.16 -0V3 C5 N4 H4 119.580 1.87 -0V3 N4 C6 H5 110.837 2.49 -0V3 N4 C6 H6 110.837 2.49 -0V3 N4 C6 H7 110.837 2.49 -0V3 H5 C6 H6 108.825 2.09 -0V3 H5 C6 H7 108.825 2.09 -0V3 H6 C6 H7 108.825 2.09 -0V3 C5 N5 C7 104.966 1.50 -0V3 N5 C7 C4 109.027 1.50 -0V3 N5 C7 C8 128.830 1.55 -0V3 C4 C7 C8 122.143 1.50 -0V3 C7 C8 C9 121.034 1.83 -0V3 C7 C8 C1 119.072 1.94 -0V3 C9 C8 C1 119.894 3.00 -0V3 C10 C9 C8 113.104 2.49 -0V3 C10 C9 H9 108.999 1.50 -0V3 C10 C9 H10 108.999 1.50 -0V3 C8 C9 H9 108.951 1.50 -0V3 C8 C9 H10 108.951 1.50 -0V3 H9 C9 H10 107.735 1.50 -0V3 N6 C10 C9 111.644 2.18 -0V3 N6 C10 H11 109.402 1.50 -0V3 N6 C10 H12 109.402 1.50 -0V3 C9 C10 H11 109.149 1.50 -0V3 C9 C10 H12 109.149 1.50 -0V3 H11 C10 H12 108.162 1.50 -0V3 C11 N6 C10 113.435 1.56 -0V3 C11 N6 H13 108.898 3.00 -0V3 C10 N6 H13 108.280 3.00 -0V3 C12 C11 N6 111.631 2.90 -0V3 C12 C11 H15 109.567 1.50 -0V3 C12 C11 H16 109.567 1.50 -0V3 N6 C11 H15 109.366 1.50 -0V3 N6 C11 H16 109.366 1.50 -0V3 H15 C11 H16 108.091 1.50 -0V3 C13 C12 C24 110.158 1.50 -0V3 C13 C12 C11 111.608 2.07 -0V3 C13 C12 H17 108.010 1.50 -0V3 C24 C12 C11 111.608 2.07 -0V3 C24 C12 H17 108.010 1.50 -0V3 C11 C12 H17 107.612 1.50 -0V3 C14 C13 C12 111.556 1.50 -0V3 C14 C13 H18 109.256 1.50 -0V3 C14 C13 H19 109.256 1.50 -0V3 C12 C13 H18 109.246 1.50 -0V3 C12 C13 H19 109.246 1.50 -0V3 H18 C13 H19 107.919 1.50 -0V3 C15 C14 C13 111.020 1.50 -0V3 C15 C14 H20 109.246 1.50 -0V3 C15 C14 H21 109.246 1.50 -0V3 C13 C14 H20 109.256 1.50 -0V3 C13 C14 H21 109.256 1.50 -0V3 H20 C14 H21 107.919 1.50 -0V3 C16 C15 C14 109.549 1.94 -0V3 C16 C15 C23 109.549 1.94 -0V3 C16 C15 H22 107.865 1.50 -0V3 C14 C15 C23 110.851 1.50 -0V3 C14 C15 H22 108.054 1.50 -0V3 C23 C15 H22 108.054 1.50 -0V3 C17 C16 C15 176.950 1.93 -0V3 C16 C17 C18 177.856 1.50 -0V3 C15 C23 C24 111.020 1.50 -0V3 C15 C23 H24 109.246 1.50 -0V3 C15 C23 H25 109.246 1.50 -0V3 C24 C23 H24 109.256 1.50 -0V3 C24 C23 H25 109.256 1.50 -0V3 H24 C23 H25 107.919 1.50 -0V3 C23 C24 C12 111.556 1.50 -0V3 C23 C24 H26 109.256 1.50 -0V3 C23 C24 H27 109.256 1.50 -0V3 C12 C24 H26 109.246 1.50 -0V3 C12 C24 H27 109.246 1.50 -0V3 H26 C24 H27 107.919 1.50 -0V3 C2 C25 O1 123.942 1.50 -0V3 C2 C25 N8 116.085 1.50 -0V3 O1 C25 N8 119.973 1.50 -0V3 C25 N8 C26 122.589 1.50 -0V3 C25 N8 H1 118.575 1.50 -0V3 C26 N8 H1 118.835 1.59 -0V3 N2 C26 N8 121.791 1.50 -0V3 N2 C26 N9 120.490 1.50 -0V3 N8 C26 N9 117.718 1.50 -0V3 C26 N9 H28 119.834 1.50 -0V3 C26 N9 H29 119.834 1.50 -0V3 H28 N9 H29 120.331 1.96 -0V3 C17 C18 C19 121.500 1.50 -0V3 C17 C18 C27 121.393 1.50 -0V3 C19 C18 C27 117.106 1.50 -0V3 C18 C19 N1 124.257 1.50 -0V3 C18 C19 H8 117.805 1.50 -0V3 N1 C19 H8 117.944 1.50 -0V3 C19 N1 C21 117.239 1.50 -0V3 N1 C21 C22 123.499 1.50 -0V3 N1 C21 H14 118.023 1.50 -0V3 C22 C21 H14 118.478 1.50 -0V3 C21 C22 C27 118.740 1.50 -0V3 C21 C22 H23 120.624 1.50 -0V3 C27 C22 H23 120.636 1.50 -0V3 C22 C27 C18 119.154 1.50 -0V3 C22 C27 H30 120.372 1.50 -0V3 C18 C27 H30 120.474 1.50 +0V3 C1 N2 C26 117.899 1.50 +0V3 C8 C1 C2 119.976 3.00 +0V3 C8 C1 N2 118.423 1.53 +0V3 C2 C1 N2 121.601 1.50 +0V3 C3 C2 C1 118.753 1.50 +0V3 C3 C2 C25 122.088 3.00 +0V3 C1 C2 C25 119.159 1.50 +0V3 C4 C3 C2 118.079 1.50 +0V3 C4 C3 H2 121.051 1.50 +0V3 C2 C3 H2 120.870 1.50 +0V3 N3 C4 C7 105.752 1.50 +0V3 N3 C4 C3 132.339 1.50 +0V3 C7 C4 C3 121.909 1.50 +0V3 C5 N3 C4 106.481 1.50 +0V3 C5 N3 H3 126.728 2.57 +0V3 C4 N3 H3 126.792 3.00 +0V3 N4 C5 N5 123.804 1.50 +0V3 N4 C5 N3 122.319 3.00 +0V3 N5 C5 N3 113.877 1.50 +0V3 C6 N4 C5 122.162 1.77 +0V3 C6 N4 H4 119.635 2.13 +0V3 C5 N4 H4 118.203 3.00 +0V3 N4 C6 H5 110.558 3.00 +0V3 N4 C6 H6 110.558 3.00 +0V3 N4 C6 H7 110.558 3.00 +0V3 H5 C6 H6 108.992 3.00 +0V3 H5 C6 H7 108.992 3.00 +0V3 H6 C6 H7 108.992 3.00 +0V3 C5 N5 C7 104.963 1.50 +0V3 N5 C7 C4 108.927 1.50 +0V3 N5 C7 C8 129.028 3.00 +0V3 C4 C7 C8 122.045 1.94 +0V3 C7 C8 C9 120.209 3.00 +0V3 C7 C8 C1 119.238 3.00 +0V3 C9 C8 C1 120.553 3.00 +0V3 C10 C9 C8 113.230 3.00 +0V3 C10 C9 H9 108.953 1.50 +0V3 C10 C9 H10 108.953 1.50 +0V3 C8 C9 H9 108.982 1.50 +0V3 C8 C9 H10 108.982 1.50 +0V3 H9 C9 H10 107.699 2.39 +0V3 N6 C10 C9 110.731 2.06 +0V3 N6 C10 H11 109.328 1.50 +0V3 N6 C10 H12 109.328 1.50 +0V3 C9 C10 H11 109.180 1.50 +0V3 C9 C10 H12 109.180 1.50 +0V3 H11 C10 H12 108.141 1.50 +0V3 C11 N6 C10 113.545 3.00 +0V3 C11 N6 H13 110.323 3.00 +0V3 C10 N6 H13 108.653 3.00 +0V3 C12 C11 N6 111.791 1.50 +0V3 C12 C11 H15 109.567 1.50 +0V3 C12 C11 H16 109.567 1.50 +0V3 N6 C11 H15 109.302 1.50 +0V3 N6 C11 H16 109.302 1.50 +0V3 H15 C11 H16 108.100 1.50 +0V3 C13 C12 C24 110.195 1.50 +0V3 C13 C12 C11 111.608 3.00 +0V3 C13 C12 H17 107.903 1.50 +0V3 C24 C12 C11 111.608 3.00 +0V3 C24 C12 H17 107.903 1.50 +0V3 C11 C12 H17 107.612 1.50 +0V3 C14 C13 C12 111.572 1.50 +0V3 C14 C13 H18 109.261 1.50 +0V3 C14 C13 H19 109.261 1.50 +0V3 C12 C13 H18 109.216 1.50 +0V3 C12 C13 H19 109.216 1.50 +0V3 H18 C13 H19 107.916 1.50 +0V3 C15 C14 C13 111.095 1.50 +0V3 C15 C14 H20 109.432 1.50 +0V3 C15 C14 H21 109.432 1.50 +0V3 C13 C14 H20 109.261 1.50 +0V3 C13 C14 H21 109.261 1.50 +0V3 H20 C14 H21 107.916 1.50 +0V3 C16 C15 C14 111.431 1.52 +0V3 C16 C15 C23 111.431 1.52 +0V3 C16 C15 H22 107.773 1.50 +0V3 C14 C15 C23 110.359 1.50 +0V3 C14 C15 H22 107.733 1.50 +0V3 C23 C15 H22 107.733 1.50 +0V3 C17 C16 C15 180.000 3.00 +0V3 C16 C17 C18 180.000 3.00 +0V3 C15 C23 C24 111.095 1.50 +0V3 C15 C23 H24 109.432 1.50 +0V3 C15 C23 H25 109.432 1.50 +0V3 C24 C23 H24 109.261 1.50 +0V3 C24 C23 H25 109.261 1.50 +0V3 H24 C23 H25 107.916 1.50 +0V3 C23 C24 C12 111.572 1.50 +0V3 C23 C24 H26 109.261 1.50 +0V3 C23 C24 H27 109.261 1.50 +0V3 C12 C24 H26 109.216 1.50 +0V3 C12 C24 H27 109.216 1.50 +0V3 H26 C24 H27 107.916 1.50 +0V3 C2 C25 O1 123.850 1.50 +0V3 C2 C25 N8 115.741 1.50 +0V3 O1 C25 N8 120.408 1.50 +0V3 C25 N8 C26 122.435 1.50 +0V3 C25 N8 H1 118.479 2.24 +0V3 C26 N8 H1 119.086 2.02 +0V3 N2 C26 N8 123.164 1.50 +0V3 N2 C26 N9 119.547 3.00 +0V3 N8 C26 N9 117.288 1.50 +0V3 C26 N9 H28 119.869 3.00 +0V3 C26 N9 H29 119.869 3.00 +0V3 H28 N9 H29 120.261 3.00 +0V3 C17 C18 C19 121.534 2.07 +0V3 C17 C18 C27 121.331 1.67 +0V3 C19 C18 C27 117.135 1.50 +0V3 C18 C19 N1 124.193 1.50 +0V3 C18 C19 H8 117.949 1.50 +0V3 N1 C19 H8 117.858 1.50 +0V3 C19 N1 C21 117.328 1.50 +0V3 N1 C21 C22 123.228 2.84 +0V3 N1 C21 H14 118.172 1.50 +0V3 C22 C21 H14 118.600 1.50 +0V3 C21 C22 C27 118.823 1.50 +0V3 C21 C22 H23 120.573 1.50 +0V3 C27 C22 H23 120.604 1.50 +0V3 C22 C27 C18 119.293 1.50 +0V3 C22 C27 H30 120.343 1.50 +0V3 C18 C27 H30 120.363 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -304,43 +376,42 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0V3 const_18 C8 C1 N2 C26 180.000 10.0 2 -0V3 const_68 N9 C26 N2 C1 180.000 10.0 2 -0V3 const_42 N5 C7 C8 C9 0.000 10.0 2 -0V3 sp2_sp3_8 C7 C8 C9 C10 -90.000 10.0 6 -0V3 sp3_sp3_76 N6 C10 C9 C8 180.000 10.0 3 -0V3 sp3_sp3_70 C9 C10 N6 C11 180.000 10.0 3 -0V3 sp3_sp3_65 C12 C11 N6 C10 -60.000 10.0 3 -0V3 sp3_sp3_56 N6 C11 C12 C13 -60.000 10.0 3 -0V3 sp3_sp3_7 C11 C12 C13 C14 180.000 10.0 3 -0V3 sp3_sp3_49 C11 C12 C24 C23 60.000 10.0 3 -0V3 sp3_sp3_10 C12 C13 C14 C15 -60.000 10.0 3 -0V3 sp3_sp3_21 C13 C14 C15 C16 -60.000 10.0 3 -0V3 sp3_sp3_31 C16 C15 C23 C24 180.000 10.0 3 -0V3 const_36 C2 C1 C8 C9 180.000 10.0 2 -0V3 const_19 C8 C1 C2 C3 0.000 10.0 2 -0V3 other_tor_1 C15 C16 C17 C18 180.000 10.0 1 -0V3 other_tor_2 C16 C17 C18 C19 90.000 10.0 1 -0V3 sp3_sp3_37 C15 C23 C24 C12 60.000 10.0 3 -0V3 const_29 O1 C25 N8 C26 180.000 10.0 2 -0V3 const_33 N9 C26 N8 C25 180.000 10.0 2 -0V3 sp2_sp2_7 N2 C26 N9 H28 0.000 5.0 2 -0V3 const_sp2_sp2_3 C17 C18 C19 N1 180.000 5.0 2 -0V3 const_71 C17 C18 C27 C22 180.000 10.0 2 -0V3 const_26 C3 C2 C25 O1 0.000 10.0 2 -0V3 const_51 C1 C2 C3 C4 0.000 10.0 2 -0V3 const_sp2_sp2_5 C18 C19 N1 C21 0.000 5.0 2 -0V3 const_sp2_sp2_7 C22 C21 N1 C19 0.000 5.0 2 -0V3 const_sp2_sp2_9 N1 C21 C22 C27 0.000 5.0 2 -0V3 const_13 C21 C22 C27 C18 0.000 10.0 2 -0V3 const_48 C2 C3 C4 N3 180.000 10.0 2 -0V3 const_43 N3 C4 C7 N5 0.000 10.0 2 -0V3 const_55 C7 C4 N3 C5 0.000 10.0 2 -0V3 const_61 N4 C5 N3 C4 180.000 10.0 2 -0V3 sp2_sp2_3 N5 C5 N4 C6 0.000 5.0 2 -0V3 const_64 N4 C5 N5 C7 180.000 10.0 2 -0V3 sp2_sp3_1 C5 N4 C6 H5 0.000 10.0 6 -0V3 const_65 C4 C7 N5 C5 0.000 10.0 2 +0V3 const_0 C8 C1 N2 C26 180.000 0.0 1 +0V3 const_1 N9 C26 N2 C1 180.000 0.0 1 +0V3 const_2 N5 C7 C8 C9 0.000 0.0 1 +0V3 sp2_sp3_1 C7 C8 C9 C10 -90.000 20.0 6 +0V3 sp3_sp3_1 N6 C10 C9 C8 180.000 10.0 3 +0V3 sp3_sp3_2 C9 C10 N6 C11 180.000 10.0 3 +0V3 sp3_sp3_3 C12 C11 N6 C10 -60.000 10.0 3 +0V3 sp3_sp3_4 N6 C11 C12 C13 -60.000 10.0 3 +0V3 sp3_sp3_5 C11 C12 C13 C14 180.000 10.0 3 +0V3 sp3_sp3_6 C11 C12 C24 C23 60.000 10.0 3 +0V3 sp3_sp3_7 C12 C13 C14 C15 -60.000 10.0 3 +0V3 sp3_sp3_8 C13 C14 C15 C16 -60.000 10.0 3 +0V3 sp3_sp3_9 C16 C15 C23 C24 180.000 10.0 3 +0V3 const_3 C2 C1 C8 C9 180.000 0.0 1 +0V3 const_4 C8 C1 C2 C3 0.000 0.0 1 +0V3 sp3_sp3_10 C15 C23 C24 C12 60.000 10.0 3 +0V3 const_5 O1 C25 N8 C26 180.000 0.0 1 +0V3 const_6 N9 C26 N8 C25 180.000 0.0 1 +0V3 sp2_sp2_1 N2 C26 N9 H28 0.000 5.0 2 +0V3 const_7 C17 C18 C19 N1 180.000 0.0 1 +0V3 const_8 C17 C18 C27 C22 180.000 0.0 1 +0V3 const_9 C3 C2 C25 O1 0.000 0.0 1 +0V3 const_10 C1 C2 C3 C4 0.000 0.0 1 +0V3 const_11 C18 C19 N1 C21 0.000 0.0 1 +0V3 const_12 C22 C21 N1 C19 0.000 0.0 1 +0V3 const_13 N1 C21 C22 C27 0.000 0.0 1 +0V3 const_14 C21 C22 C27 C18 0.000 0.0 1 +0V3 const_15 C2 C3 C4 N3 180.000 0.0 1 +0V3 const_16 N3 C4 C7 N5 0.000 0.0 1 +0V3 const_17 C7 C4 N3 C5 0.000 0.0 1 +0V3 const_18 N4 C5 N3 C4 180.000 0.0 1 +0V3 sp2_sp2_2 N5 C5 N4 C6 0.000 5.0 2 +0V3 const_19 N4 C5 N5 C7 180.000 0.0 1 +0V3 sp2_sp3_2 C5 N4 C6 H5 0.000 20.0 6 +0V3 const_20 C4 C7 N5 C5 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -349,72 +420,122 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -0V3 chir_1 C12 C11 C13 C24 both -0V3 chir_2 C15 C16 C14 C23 both -0V3 chir_3 N6 C11 C10 H13 both +0V3 chir_1 C12 C11 C13 C24 both +0V3 chir_2 C15 C16 C14 C23 both +0V3 chir_3 N6 C11 C10 H13 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0V3 plan-1 C1 0.020 -0V3 plan-1 C2 0.020 -0V3 plan-1 C25 0.020 -0V3 plan-1 C26 0.020 -0V3 plan-1 C3 0.020 -0V3 plan-1 C4 0.020 -0V3 plan-1 C5 0.020 -0V3 plan-1 C7 0.020 -0V3 plan-1 C8 0.020 -0V3 plan-1 C9 0.020 -0V3 plan-1 H1 0.020 -0V3 plan-1 H2 0.020 -0V3 plan-1 H3 0.020 -0V3 plan-1 N2 0.020 -0V3 plan-1 N3 0.020 -0V3 plan-1 N4 0.020 -0V3 plan-1 N5 0.020 -0V3 plan-1 N8 0.020 -0V3 plan-1 N9 0.020 -0V3 plan-1 O1 0.020 -0V3 plan-2 C17 0.020 -0V3 plan-2 C18 0.020 -0V3 plan-2 C19 0.020 -0V3 plan-2 C21 0.020 -0V3 plan-2 C22 0.020 -0V3 plan-2 C27 0.020 -0V3 plan-2 H14 0.020 -0V3 plan-2 H23 0.020 -0V3 plan-2 H30 0.020 -0V3 plan-2 H8 0.020 -0V3 plan-2 N1 0.020 -0V3 plan-3 C5 0.020 -0V3 plan-3 C6 0.020 -0V3 plan-3 H4 0.020 -0V3 plan-3 N4 0.020 -0V3 plan-4 C26 0.020 -0V3 plan-4 H28 0.020 -0V3 plan-4 H29 0.020 -0V3 plan-4 N9 0.020 +0V3 plan-1 C1 0.020 +0V3 plan-1 C2 0.020 +0V3 plan-1 C25 0.020 +0V3 plan-1 C26 0.020 +0V3 plan-1 C3 0.020 +0V3 plan-1 C8 0.020 +0V3 plan-1 H1 0.020 +0V3 plan-1 N2 0.020 +0V3 plan-1 N8 0.020 +0V3 plan-1 N9 0.020 +0V3 plan-1 O1 0.020 +0V3 plan-2 C1 0.020 +0V3 plan-2 C2 0.020 +0V3 plan-2 C25 0.020 +0V3 plan-2 C3 0.020 +0V3 plan-2 C4 0.020 +0V3 plan-2 C7 0.020 +0V3 plan-2 C8 0.020 +0V3 plan-2 C9 0.020 +0V3 plan-2 H2 0.020 +0V3 plan-2 N2 0.020 +0V3 plan-2 N3 0.020 +0V3 plan-2 N5 0.020 +0V3 plan-3 C3 0.020 +0V3 plan-3 C4 0.020 +0V3 plan-3 C5 0.020 +0V3 plan-3 C7 0.020 +0V3 plan-3 C8 0.020 +0V3 plan-3 H3 0.020 +0V3 plan-3 N3 0.020 +0V3 plan-3 N4 0.020 +0V3 plan-3 N5 0.020 +0V3 plan-4 C17 0.020 +0V3 plan-4 C18 0.020 +0V3 plan-4 C19 0.020 +0V3 plan-4 C21 0.020 +0V3 plan-4 C22 0.020 +0V3 plan-4 C27 0.020 +0V3 plan-4 H14 0.020 +0V3 plan-4 H23 0.020 +0V3 plan-4 H30 0.020 +0V3 plan-4 H8 0.020 +0V3 plan-4 N1 0.020 +0V3 plan-5 C5 0.020 +0V3 plan-5 C6 0.020 +0V3 plan-5 H4 0.020 +0V3 plan-5 N4 0.020 +0V3 plan-6 C26 0.020 +0V3 plan-6 H28 0.020 +0V3 plan-6 H29 0.020 +0V3 plan-6 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0V3 ring-1 N2 YES +0V3 ring-1 C1 YES +0V3 ring-1 C2 YES +0V3 ring-1 C25 YES +0V3 ring-1 N8 YES +0V3 ring-1 C26 YES +0V3 ring-2 C1 YES +0V3 ring-2 C2 YES +0V3 ring-2 C3 YES +0V3 ring-2 C4 YES +0V3 ring-2 C7 YES +0V3 ring-2 C8 YES +0V3 ring-3 C4 YES +0V3 ring-3 N3 YES +0V3 ring-3 C5 YES +0V3 ring-3 N5 YES +0V3 ring-3 C7 YES +0V3 ring-4 C12 NO +0V3 ring-4 C13 NO +0V3 ring-4 C14 NO +0V3 ring-4 C15 NO +0V3 ring-4 C23 NO +0V3 ring-4 C24 NO +0V3 ring-5 C18 YES +0V3 ring-5 C19 YES +0V3 ring-5 N1 YES +0V3 ring-5 C21 YES +0V3 ring-5 C22 YES +0V3 ring-5 C27 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0V3 SMILES ACDLabs 12.01 O=C2c3cc1nc(nc1c(c3N=C(N)N2)CCNCC5CCC(C#Cc4cccnc4)CC5)NC -0V3 InChI InChI 1.03 InChI=1S/C26H30N8O/c1-28-26-31-21-13-20-22(32-25(27)34-24(20)35)19(23(21)33-26)10-12-30-15-18-8-5-16(6-9-18)4-7-17-3-2-11-29-14-17/h2-3,11,13-14,16,18,30H,5-6,8-10,12,15H2,1H3,(H2,28,31,33)(H3,27,32,34,35)/t16-,18- -0V3 InChIKey InChI 1.03 UUKLQSWLBLNLAR-SAABIXHNSA-N -0V3 SMILES_CANONICAL CACTVS 3.370 CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNC[C@@H]4CC[C@H](CC4)C#Cc5cccnc5)c2n1)N -0V3 SMILES CACTVS 3.370 CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNC[CH]4CC[CH](CC4)C#Cc5cccnc5)c2n1)N -0V3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CNc1[nH]c2cc3c(c(c2n1)CCNCC4CCC(CC4)C#Cc5cccnc5)N=C(NC3=O)N -0V3 SMILES "OpenEye OEToolkits" 1.7.6 CNc1[nH]c2cc3c(c(c2n1)CCNCC4CCC(CC4)C#Cc5cccnc5)N=C(NC3=O)N +0V3 SMILES ACDLabs 12.01 "O=C2c3cc1nc(nc1c(c3N=C(N)N2)CCNCC5CCC(C#Cc4cccnc4)CC5)NC" +0V3 InChI InChI 1.03 "InChI=1S/C26H30N8O/c1-28-26-31-21-13-20-22(32-25(27)34-24(20)35)19(23(21)33-26)10-12-30-15-18-8-5-16(6-9-18)4-7-17-3-2-11-29-14-17/h2-3,11,13-14,16,18,30H,5-6,8-10,12,15H2,1H3,(H2,28,31,33)(H3,27,32,34,35)/t16-,18-" +0V3 InChIKey InChI 1.03 UUKLQSWLBLNLAR-SAABIXHNSA-N +0V3 SMILES_CANONICAL CACTVS 3.370 "CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNC[C@@H]4CC[C@H](CC4)C#Cc5cccnc5)c2n1)N" +0V3 SMILES CACTVS 3.370 "CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNC[CH]4CC[CH](CC4)C#Cc5cccnc5)c2n1)N" +0V3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CNc1[nH]c2cc3c(c(c2n1)CCNCC4CCC(CC4)C#Cc5cccnc5)N=C(NC3=O)N" +0V3 SMILES "OpenEye OEToolkits" 1.7.6 "CNc1[nH]c2cc3c(c(c2n1)CCNCC4CCC(CC4)C#Cc5cccnc5)N=C(NC3=O)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0V3 acedrg 243 "dictionary generator" -0V3 acedrg_database 11 "data source" -0V3 rdkit 2017.03.2 "Chemoinformatics tool" -0V3 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0V3 acedrg 326 "dictionary generator" +0V3 acedrg_database 12 "data source" +0V3 rdkit 2023.03.3 "Chemoinformatics tool" +0V3 servalcat 0.4.120 'optimization tool' diff --git a/0/0V6.cif b/0/0V6.cif index afa649ba3..5b05421a7 100644 --- a/0/0V6.cif +++ b/0/0V6.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,117 +7,167 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0V6 0V6 (2Z,6S)-6-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2-imino-3,6-dimethyltetrahydropyrimidin-4(1H)-one NON-POLYMER 43 25 . -# +0V6 0V6 "(2Z,6S)-6-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2-imino-3,6-dimethyltetrahydropyrimidin-4(1H)-one" NON-POLYMER 43 25 . + data_comp_0V6 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0V6 C2 C CR5 0 20.621 34.226 55.839 -0V6 S1 S S2 0 19.124 34.805 56.299 -0V6 C3 C CR5 0 20.460 33.446 54.724 -0V6 C4 C CR15 0 19.084 33.353 54.293 -0V6 C5 C CR5 0 18.225 34.075 55.102 -0V6 C6 C CH2 0 22.523 33.340 57.208 -0V6 C7 C CR6 0 21.791 32.809 58.404 -0V6 N8 N NR6 0 21.280 33.762 59.319 -0V6 C9 C CR6 0 21.269 35.098 59.019 -0V6 N10 N NR6 0 21.541 35.505 57.719 -0V6 C11 C CT 0 21.861 34.588 56.618 -0V6 C12 C CH3 0 22.858 35.303 55.672 -0V6 CL CL CL 0 21.729 32.644 53.894 -0V6 C14 C CR6 0 16.767 34.238 54.998 -0V6 C15 C CR16 0 15.995 34.755 56.045 -0V6 C16 C CR6 0 14.612 34.890 55.900 -0V6 C17 C CR16 0 14.049 34.492 54.687 -0V6 N18 N NRD6 0 14.756 33.993 53.670 -0V6 C19 C CR16 0 16.097 33.869 53.829 -0V6 N20 N NH2 1 20.931 36.076 59.969 -0V6 O21 O O 0 21.672 31.616 58.593 -0V6 C22 C CH3 0 20.734 33.274 60.615 -0V6 C23 C CSP 0 13.798 35.425 56.959 -0V6 C24 C CSP 0 13.095 35.919 57.786 -0V6 C25 C CH3 0 12.217 36.554 58.766 -0V6 H1 H H 0 18.811 32.855 53.542 -0V6 H2 H H 0 23.438 33.558 57.476 -0V6 H3 H H 0 22.570 32.636 56.533 -0V6 H4 H H 0 21.517 36.368 57.535 -0V6 H5 H H 0 23.471 35.843 56.198 -0V6 H6 H H 0 22.373 35.878 55.057 -0V6 H7 H H 0 23.362 34.644 55.169 -0V6 H11 H H 0 16.399 35.013 56.844 -0V6 H12 H H 0 13.116 34.581 54.581 -0V6 H13 H H 0 16.596 33.518 53.110 -0V6 H14 H H 0 20.214 36.571 59.853 -0V6 H21 H H 0 21.438 36.193 60.677 -0V6 H15 H H 0 20.809 33.964 61.291 -0V6 H16 H H 0 21.229 32.494 60.910 -0V6 H17 H H 0 19.800 33.037 60.501 -0V6 H18 H H 0 12.747 36.975 59.462 -0V6 H19 H H 0 11.636 35.889 59.170 -0V6 H20 H H 0 11.671 37.230 58.333 +0V6 C2 C2 C CR5 0 -0.934 -0.790 -0.171 +0V6 S1 S1 S S2 0 0.645 -0.084 -0.115 +0V6 C3 C3 C CR5 0 -0.763 -2.154 0.031 +0V6 C4 C4 C CR15 0 0.562 -2.584 0.232 +0V6 C5 C5 C CR5 0 1.506 -1.551 0.191 +0V6 C6 C6 C CH2 0 -2.119 1.433 0.173 +0V6 C7 C7 C CR6 0 -3.439 2.126 0.349 +0V6 N8 N8 N NH0 0 -4.569 1.374 0.644 +0V6 C9 C9 C CR6 0 -4.493 -0.079 0.682 +0V6 N10 N10 N NH1 0 -3.389 -0.655 0.120 +0V6 C11 C11 C CT 0 -2.193 0.010 -0.424 +0V6 C12 C12 C CH3 0 -2.375 0.070 -1.958 +0V6 CL CL CL CL 0 -2.025 -3.308 0.061 +0V6 C14 C14 C CR6 0 2.972 -1.621 0.355 +0V6 C15 C15 C CR16 0 3.769 -0.474 0.349 +0V6 C16 C16 C CR6 0 5.142 -0.567 0.506 +0V6 C17 C17 C CR16 0 5.686 -1.836 0.663 +0V6 N18 N18 N N20 0 4.962 -2.949 0.670 +0V6 C19 C19 C CR16 0 3.638 -2.834 0.519 +0V6 N20 N20 N NH2 1 -5.458 -0.882 1.204 +0V6 O21 O21 O O 0 -3.464 3.349 0.264 +0V6 C22 C22 C CH3 0 -5.828 2.089 0.946 +0V6 C23 C23 C CSP 0 5.984 0.597 0.509 +0V6 C24 C24 C CSP 0 6.691 1.558 0.517 +0V6 C25 C25 C CH3 0 7.561 2.730 0.531 +0V6 H1 H1 H H 0 0.793 -3.485 0.385 +0V6 H2 H2 H H 0 -1.709 1.388 1.058 +0V6 H3 H3 H H 0 -1.546 1.999 -0.383 +0V6 H4 H4 H H 0 -3.409 -1.529 0.056 +0V6 H5 H5 H H 0 -3.182 0.565 -2.172 +0V6 H6 H6 H H 0 -2.449 -0.832 -2.308 +0V6 H7 H7 H H 0 -1.609 0.509 -2.360 +0V6 H11 H11 H H 0 3.376 0.370 0.245 +0V6 H12 H12 H H 0 6.621 -1.912 0.769 +0V6 H13 H13 H H 0 3.136 -3.617 0.525 +0V6 H14 H14 H H 0 -5.374 -1.748 1.150 +0V6 H21 H21 H H 0 -6.147 -0.574 1.633 +0V6 H15 H15 H H 0 -6.585 1.512 0.768 +0V6 H16 H16 H H 0 -5.904 2.881 0.391 +0V6 H17 H17 H H 0 -5.835 2.349 1.882 +0V6 H18 H18 H H 0 7.027 3.541 0.522 +0V6 H19 H19 H H 0 8.139 2.726 -0.249 +0V6 H20 H20 H H 0 8.112 2.726 1.330 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0V6 C2 C[5a](C[6]C[6]N[6]C)(C[5a]C[5a]Cl)(S[5a]C[5a]){3|C<3>,4|H<1>} +0V6 S1 S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6]){1|Cl<1>,1|H<1>,1|N<3>,2|C<3>,2|C<4>} +0V6 C3 C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(Cl){1|C<3>,1|N<3>,2|C<4>} +0V6 C4 C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]Cl)(H){1|C<4>,2|C<3>} +0V6 C5 C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|Cl<1>,1|C<3>,1|C<4>,1|N<2>,2|H<1>} +0V6 C6 C[6](C[6]C[5a]N[6]C)(C[6]N[6]O)(H)2{1|C<4>,1|H<1>,1|S<2>,2|C<3>} +0V6 C7 C[6](C[6]C[6]HH)(N[6]C[6]C)(O){1|C<3>,1|C<4>,2|N<3>} +0V6 N8 N[6](C[6]C[6]O)(C[6]N[6]N)(CH3){1|C<4>,3|H<1>} +0V6 C9 C[6](N[6]C[6]C)(N[6]C[6]H)(NHH){1|C<3>,1|O<1>,2|C<4>} +0V6 N10 N[6](C[6]C[5a]C[6]C)(C[6]N[6]N)(H){1|C<4>,1|S<2>,2|C<3>,2|H<1>} +0V6 C11 C[6](C[5a]C[5a]S[5a])(C[6]C[6]HH)(N[6]C[6]H)(CH3){1|Cl<1>,1|O<1>,2|C<3>,2|N<3>} +0V6 C12 C(C[6]C[5a]C[6]N[6])(H)3 +0V6 CL Cl(C[5a]C[5a]2) +0V6 C14 C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(C[6a]N[6a]H){1|C<2>,1|H<1>,3|C<3>} +0V6 C15 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|C<3>,1|N<2>,1|S<2>,2|H<1>} +0V6 C16 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CC){2|C<3>} +0V6 C17 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +0V6 N18 N[6a](C[6a]C[6a]H)2{1|C<2>,2|C<3>} +0V6 C19 C[6a](C[6a]C[5a]C[6a])(N[6a]C[6a])(H){1|S<2>,2|C<3>,2|H<1>} +0V6 N20 N(C[6]N[6]2)(H)2 +0V6 O21 O(C[6]C[6]N[6]) +0V6 C22 C(N[6]C[6]2)(H)3 +0V6 C23 C(C[6a]C[6a]2)(CC) +0V6 C24 C(CC[6a])(CH3) +0V6 C25 C(CC)(H)3 +0V6 H1 H(C[5a]C[5a]2) +0V6 H2 H(C[6]C[6]2H) +0V6 H3 H(C[6]C[6]2H) +0V6 H4 H(N[6]C[6]2) +0V6 H5 H(CC[6]HH) +0V6 H6 H(CC[6]HH) +0V6 H7 H(CC[6]HH) +0V6 H11 H(C[6a]C[6a]2) +0V6 H12 H(C[6a]C[6a]N[6a]) +0V6 H13 H(C[6a]C[6a]N[6a]) +0V6 H14 H(NC[6]H) +0V6 H21 H(NC[6]H) +0V6 H15 H(CN[6]HH) +0V6 H16 H(CN[6]HH) +0V6 H17 H(CN[6]HH) +0V6 H18 H(CCHH) +0V6 H19 H(CCHH) +0V6 H20 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0V6 C2 S1 SINGLE y 1.695 0.0200 1.695 0.0200 -0V6 C2 C11 SINGLE n 1.501 0.0100 1.501 0.0100 -0V6 C2 C3 DOUBLE y 1.346 0.0179 1.346 0.0179 -0V6 C3 C4 SINGLE y 1.399 0.0200 1.399 0.0200 -0V6 C4 C5 DOUBLE y 1.363 0.0200 1.363 0.0200 -0V6 S1 C5 SINGLE y 1.695 0.0200 1.695 0.0200 -0V6 C6 C7 SINGLE n 1.497 0.0100 1.497 0.0100 -0V6 C7 O21 DOUBLE n 1.213 0.0101 1.213 0.0101 -0V6 C7 N8 SINGLE n 1.386 0.0200 1.386 0.0200 -0V6 N8 C22 SINGLE n 1.476 0.0147 1.476 0.0147 -0V6 N8 C9 SINGLE n 1.361 0.0100 1.361 0.0100 -0V6 C9 N20 DOUBLE n 1.401 0.0200 1.401 0.0200 -0V6 C9 N10 SINGLE n 1.370 0.0200 1.370 0.0200 -0V6 C6 C11 SINGLE n 1.523 0.0173 1.523 0.0173 -0V6 N10 C11 SINGLE n 1.462 0.0120 1.462 0.0120 -0V6 C11 C12 SINGLE n 1.543 0.0150 1.543 0.0150 -0V6 C3 CL SINGLE n 1.714 0.0135 1.714 0.0135 -0V6 C5 C14 SINGLE n 1.464 0.0100 1.464 0.0100 -0V6 C14 C15 DOUBLE y 1.392 0.0100 1.392 0.0100 -0V6 C15 C16 SINGLE y 1.394 0.0100 1.394 0.0100 -0V6 C16 C23 SINGLE n 1.439 0.0100 1.439 0.0100 -0V6 C16 C17 DOUBLE y 1.394 0.0100 1.394 0.0100 -0V6 N18 C19 DOUBLE y 1.340 0.0198 1.340 0.0198 -0V6 C17 N18 SINGLE y 1.333 0.0100 1.333 0.0100 -0V6 C14 C19 SINGLE y 1.391 0.0100 1.391 0.0100 -0V6 C23 C24 TRIPLE n 1.192 0.0100 1.192 0.0100 -0V6 C24 C25 SINGLE n 1.461 0.0100 1.461 0.0100 -0V6 C4 H1 SINGLE n 1.082 0.0130 0.942 0.0154 -0V6 C6 H2 SINGLE n 1.089 0.0100 0.978 0.0152 -0V6 C6 H3 SINGLE n 1.089 0.0100 0.978 0.0152 -0V6 N10 H4 SINGLE n 1.016 0.0100 0.882 0.0200 -0V6 C12 H5 SINGLE n 1.089 0.0100 0.971 0.0163 -0V6 C12 H6 SINGLE n 1.089 0.0100 0.971 0.0163 -0V6 C12 H7 SINGLE n 1.089 0.0100 0.971 0.0163 -0V6 C15 H11 SINGLE n 1.082 0.0130 0.932 0.0100 -0V6 C17 H12 SINGLE n 1.082 0.0130 0.943 0.0200 -0V6 C19 H13 SINGLE n 1.082 0.0130 0.945 0.0181 -0V6 N20 H14 SINGLE n 1.016 0.0100 0.879 0.0200 -0V6 N20 H21 SINGLE n 1.016 0.0100 0.879 0.0200 -0V6 C22 H15 SINGLE n 1.089 0.0100 0.970 0.0158 -0V6 C22 H16 SINGLE n 1.089 0.0100 0.970 0.0158 -0V6 C22 H17 SINGLE n 1.089 0.0100 0.970 0.0158 -0V6 C25 H18 SINGLE n 1.089 0.0100 0.971 0.0200 -0V6 C25 H19 SINGLE n 1.089 0.0100 0.971 0.0200 -0V6 C25 H20 SINGLE n 1.089 0.0100 0.971 0.0200 +0V6 C2 S1 SINGLE y 1.733 0.0100 1.733 0.0100 +0V6 C2 C11 SINGLE n 1.504 0.0109 1.504 0.0109 +0V6 C2 C3 DOUBLE y 1.369 0.0200 1.369 0.0200 +0V6 C3 C4 SINGLE y 1.380 0.0200 1.380 0.0200 +0V6 C4 C5 DOUBLE y 1.379 0.0200 1.379 0.0200 +0V6 S1 C5 SINGLE y 1.731 0.0100 1.731 0.0100 +0V6 C6 C7 SINGLE n 1.498 0.0100 1.498 0.0100 +0V6 C7 O21 DOUBLE n 1.220 0.0155 1.220 0.0155 +0V6 C7 N8 SINGLE n 1.372 0.0122 1.372 0.0122 +0V6 N8 C22 SINGLE n 1.470 0.0100 1.470 0.0100 +0V6 N8 C9 SINGLE n 1.398 0.0200 1.398 0.0200 +0V6 C9 N20 DOUBLE n 1.330 0.0197 1.330 0.0197 +0V6 C9 N10 SINGLE n 1.336 0.0200 1.336 0.0200 +0V6 C6 C11 SINGLE n 1.538 0.0100 1.538 0.0100 +0V6 N10 C11 SINGLE n 1.463 0.0127 1.463 0.0127 +0V6 C11 C12 SINGLE n 1.541 0.0100 1.541 0.0100 +0V6 C3 CL SINGLE n 1.710 0.0124 1.710 0.0124 +0V6 C5 C14 SINGLE n 1.468 0.0100 1.468 0.0100 +0V6 C14 C15 DOUBLE y 1.392 0.0104 1.392 0.0104 +0V6 C15 C16 SINGLE y 1.386 0.0100 1.386 0.0100 +0V6 C16 C23 SINGLE n 1.436 0.0100 1.436 0.0100 +0V6 C16 C17 DOUBLE y 1.393 0.0147 1.393 0.0147 +0V6 N18 C19 DOUBLE y 1.337 0.0124 1.337 0.0124 +0V6 C17 N18 SINGLE y 1.332 0.0176 1.332 0.0176 +0V6 C14 C19 SINGLE y 1.389 0.0100 1.389 0.0100 +0V6 C23 C24 TRIPLE n 1.193 0.0100 1.193 0.0100 +0V6 C24 C25 SINGLE n 1.460 0.0100 1.460 0.0100 +0V6 C4 H1 SINGLE n 1.085 0.0150 0.943 0.0157 +0V6 C6 H2 SINGLE n 1.092 0.0100 0.977 0.0153 +0V6 C6 H3 SINGLE n 1.092 0.0100 0.977 0.0153 +0V6 N10 H4 SINGLE n 1.013 0.0120 0.876 0.0200 +0V6 C12 H5 SINGLE n 1.092 0.0100 0.970 0.0148 +0V6 C12 H6 SINGLE n 1.092 0.0100 0.970 0.0148 +0V6 C12 H7 SINGLE n 1.092 0.0100 0.970 0.0148 +0V6 C15 H11 SINGLE n 1.085 0.0150 0.937 0.0100 +0V6 C17 H12 SINGLE n 1.085 0.0150 0.944 0.0200 +0V6 C19 H13 SINGLE n 1.085 0.0150 0.931 0.0100 +0V6 N20 H14 SINGLE n 1.013 0.0120 0.871 0.0200 +0V6 N20 H21 SINGLE n 1.013 0.0120 0.871 0.0200 +0V6 C22 H15 SINGLE n 1.092 0.0100 0.971 0.0200 +0V6 C22 H16 SINGLE n 1.092 0.0100 0.971 0.0200 +0V6 C22 H17 SINGLE n 1.092 0.0100 0.971 0.0200 +0V6 C25 H18 SINGLE n 1.092 0.0100 0.971 0.0200 +0V6 C25 H19 SINGLE n 1.092 0.0100 0.971 0.0200 +0V6 C25 H20 SINGLE n 1.092 0.0100 0.971 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -126,82 +175,83 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0V6 S1 C2 C11 121.284 3.00 -0V6 S1 C2 C3 108.301 3.00 -0V6 C11 C2 C3 130.416 3.00 -0V6 C2 S1 C5 108.301 3.00 -0V6 C2 C3 C4 107.624 1.50 -0V6 C2 C3 CL 126.452 2.18 -0V6 C4 C3 CL 125.924 1.88 -0V6 C3 C4 C5 107.474 1.50 -0V6 C3 C4 H1 125.879 1.50 -0V6 C5 C4 H1 126.647 1.50 -0V6 C4 C5 S1 108.301 3.00 -0V6 C4 C5 C14 131.107 2.36 -0V6 S1 C5 C14 120.592 3.00 -0V6 C7 C6 C11 112.021 2.38 -0V6 C7 C6 H2 108.560 1.50 -0V6 C7 C6 H3 108.560 1.50 -0V6 C11 C6 H2 109.200 1.50 -0V6 C11 C6 H3 109.200 1.50 -0V6 H2 C6 H3 107.877 1.50 -0V6 C6 C7 O21 122.390 1.72 -0V6 C6 C7 N8 116.827 1.50 -0V6 O21 C7 N8 120.783 1.50 -0V6 C7 N8 C22 117.897 1.50 -0V6 C7 N8 C9 122.015 2.15 -0V6 C22 N8 C9 120.088 1.50 -0V6 N8 C9 N20 121.776 1.50 -0V6 N8 C9 N10 118.400 2.84 -0V6 N20 C9 N10 119.824 1.58 -0V6 C9 N10 C11 122.646 2.69 -0V6 C9 N10 H4 118.959 1.50 -0V6 C11 N10 H4 118.395 2.75 -0V6 C2 C11 C6 111.427 1.75 -0V6 C2 C11 N10 110.808 1.86 -0V6 C2 C11 C12 109.741 2.78 -0V6 C6 C11 N10 110.160 1.50 -0V6 C6 C11 C12 111.163 2.25 -0V6 N10 C11 C12 110.271 2.01 -0V6 C11 C12 H5 109.465 1.50 -0V6 C11 C12 H6 109.465 1.50 -0V6 C11 C12 H7 109.465 1.50 -0V6 H5 C12 H6 109.362 1.50 -0V6 H5 C12 H7 109.362 1.50 -0V6 H6 C12 H7 109.362 1.50 -0V6 C5 C14 C15 121.276 1.61 -0V6 C5 C14 C19 120.830 1.50 -0V6 C15 C14 C19 117.894 1.50 -0V6 C14 C15 C16 120.068 1.50 -0V6 C14 C15 H11 119.882 1.50 -0V6 C16 C15 H11 120.050 1.50 -0V6 C15 C16 C23 121.065 1.50 -0V6 C15 C16 C17 117.762 1.50 -0V6 C23 C16 C17 121.173 1.50 -0V6 C16 C17 N18 124.024 1.50 -0V6 C16 C17 H12 117.919 1.50 -0V6 N18 C17 H12 118.057 1.50 -0V6 C19 N18 C17 117.468 1.50 -0V6 N18 C19 C14 122.784 1.50 -0V6 N18 C19 H13 118.527 1.50 -0V6 C14 C19 H13 118.689 1.50 -0V6 C9 N20 H14 119.948 1.50 -0V6 C9 N20 H21 119.948 1.50 -0V6 H14 N20 H21 120.105 1.81 -0V6 N8 C22 H15 109.477 1.50 -0V6 N8 C22 H16 109.477 1.50 -0V6 N8 C22 H17 109.477 1.50 -0V6 H15 C22 H16 109.428 1.50 -0V6 H15 C22 H17 109.428 1.50 -0V6 H16 C22 H17 109.428 1.50 -0V6 C16 C23 C24 177.148 2.11 -0V6 C23 C24 C25 180.000 3.00 -0V6 C24 C25 H18 110.050 1.66 -0V6 C24 C25 H19 110.050 1.66 -0V6 C24 C25 H20 110.050 1.66 -0V6 H18 C25 H19 109.163 2.69 -0V6 H18 C25 H20 109.163 2.69 -0V6 H19 C25 H20 109.163 2.69 +0V6 S1 C2 C11 121.373 2.03 +0V6 S1 C2 C3 110.134 2.01 +0V6 C11 C2 C3 128.493 3.00 +0V6 C2 S1 C5 100.771 1.50 +0V6 C2 C3 C4 108.869 3.00 +0V6 C2 C3 CL 127.689 3.00 +0V6 C4 C3 CL 123.442 3.00 +0V6 C3 C4 C5 109.928 3.00 +0V6 C3 C4 H1 125.944 1.98 +0V6 C5 C4 H1 124.128 1.50 +0V6 C4 C5 S1 110.298 1.50 +0V6 C4 C5 C14 128.648 1.50 +0V6 S1 C5 C14 121.054 2.16 +0V6 C7 C6 C11 112.013 3.00 +0V6 C7 C6 H2 108.451 2.63 +0V6 C7 C6 H3 108.451 2.63 +0V6 C11 C6 H2 109.372 1.50 +0V6 C11 C6 H3 109.372 1.50 +0V6 H2 C6 H3 107.841 2.09 +0V6 C6 C7 O21 122.026 3.00 +0V6 C6 C7 N8 117.274 1.91 +0V6 O21 C7 N8 120.699 1.50 +0V6 C7 N8 C22 118.425 1.50 +0V6 C7 N8 C9 120.964 2.96 +0V6 C22 N8 C9 120.610 1.51 +0V6 N8 C9 N20 120.843 2.41 +0V6 N8 C9 N10 118.034 3.00 +0V6 N20 C9 N10 121.123 1.50 +0V6 C9 N10 C11 123.219 3.00 +0V6 C9 N10 H4 118.231 3.00 +0V6 C11 N10 H4 118.551 3.00 +0V6 C2 C11 C6 111.368 3.00 +0V6 C2 C11 N10 110.966 3.00 +0V6 C2 C11 C12 109.958 3.00 +0V6 C6 C11 N10 110.123 2.57 +0V6 C6 C11 C12 109.442 1.52 +0V6 N10 C11 C12 109.840 3.00 +0V6 C11 C12 H5 109.463 1.50 +0V6 C11 C12 H6 109.463 1.50 +0V6 C11 C12 H7 109.463 1.50 +0V6 H5 C12 H6 109.479 1.50 +0V6 H5 C12 H7 109.479 1.50 +0V6 H6 C12 H7 109.479 1.50 +0V6 C5 C14 C15 120.881 1.50 +0V6 C5 C14 C19 121.595 3.00 +0V6 C15 C14 C19 117.524 1.50 +0V6 C14 C15 C16 120.609 1.50 +0V6 C14 C15 H11 119.599 1.50 +0V6 C16 C15 H11 119.792 1.50 +0V6 C15 C16 C23 121.587 1.67 +0V6 C15 C16 C17 117.650 1.50 +0V6 C23 C16 C17 120.763 1.67 +0V6 C16 C17 N18 123.735 1.50 +0V6 C16 C17 H12 118.178 1.50 +0V6 N18 C17 H12 118.087 1.50 +0V6 C19 N18 C17 117.360 2.04 +0V6 N18 C19 C14 123.122 3.00 +0V6 N18 C19 H13 118.259 1.50 +0V6 C14 C19 H13 118.619 1.70 +0V6 C9 N20 H14 119.833 3.00 +0V6 C9 N20 H21 119.833 3.00 +0V6 H14 N20 H21 120.335 3.00 +0V6 N8 C22 H15 109.472 1.50 +0V6 N8 C22 H16 109.472 1.50 +0V6 N8 C22 H17 109.472 1.50 +0V6 H15 C22 H16 109.444 1.72 +0V6 H15 C22 H17 109.444 1.72 +0V6 H16 C22 H17 109.444 1.72 +0V6 C16 C23 C24 180.000 3.00 +0V6 C23 C24 C25 180.000 3.00 +0V6 C24 C25 H18 110.131 2.00 +0V6 C24 C25 H19 110.131 2.00 +0V6 C24 C25 H20 110.131 2.00 +0V6 H18 C25 H19 108.952 3.00 +0V6 H18 C25 H20 108.952 3.00 +0V6 H19 C25 H20 108.952 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -212,31 +262,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0V6 const_18 C11 C2 S1 C5 180.000 10.0 2 -0V6 sp2_sp3_15 S1 C2 C11 C12 30.000 10.0 6 -0V6 const_30 S1 C2 C3 CL 180.000 10.0 2 -0V6 sp3_sp3_10 C2 C11 C12 H5 180.000 10.0 3 -0V6 const_sp2_sp2_3 C5 C14 C15 C16 180.000 5.0 2 -0V6 const_35 C5 C14 C19 N18 180.000 10.0 2 -0V6 const_sp2_sp2_6 C14 C15 C16 C23 180.000 5.0 2 -0V6 const_11 C23 C16 C17 N18 180.000 10.0 2 -0V6 other_tor_1 C24 C23 C16 C15 90.000 10.0 1 -0V6 const_13 C16 C17 N18 C19 0.000 10.0 2 -0V6 const_15 C14 C19 N18 C17 0.000 10.0 2 -0V6 const_19 C4 C5 S1 C2 0.000 10.0 2 -0V6 other_tor_3 C16 C23 C24 C25 180.000 10.0 1 -0V6 sp3_sp3_19 C23 C24 C25 H18 180.000 10.0 3 -0V6 const_27 CL C3 C4 C5 180.000 10.0 2 -0V6 const_21 C3 C4 C5 S1 0.000 10.0 2 -0V6 sp2_sp2_17 C15 C14 C5 C4 180.000 5.0 2 -0V6 sp3_sp3_7 C12 C11 C6 C7 -60.000 10.0 3 -0V6 sp2_sp3_4 O21 C7 C6 C11 180.000 10.0 6 -0V6 sp2_sp2_4 O21 C7 N8 C22 0.000 5.0 2 -0V6 sp2_sp3_19 C7 N8 C22 H15 150.000 10.0 6 -0V6 sp2_sp2_8 N20 C9 N8 C22 0.000 5.0 2 -0V6 sp2_sp2_13 N8 C9 N20 H14 180.000 5.0 2 -0V6 sp2_sp2_11 N20 C9 N10 C11 180.000 5.0 2 -0V6 sp2_sp3_9 C9 N10 C11 C12 -120.000 10.0 6 +0V6 const_0 C11 C2 S1 C5 180.000 0.0 1 +0V6 sp2_sp3_1 S1 C2 C11 C12 30.000 20.0 6 +0V6 const_1 S1 C2 C3 CL 180.000 0.0 1 +0V6 sp3_sp3_1 C2 C11 C12 H5 180.000 10.0 3 +0V6 const_2 C5 C14 C15 C16 180.000 0.0 1 +0V6 const_3 C5 C14 C19 N18 180.000 0.0 1 +0V6 const_4 C14 C15 C16 C23 180.000 0.0 1 +0V6 const_5 C23 C16 C17 N18 180.000 0.0 1 +0V6 const_6 C16 C17 N18 C19 0.000 0.0 1 +0V6 const_7 C14 C19 N18 C17 0.000 0.0 1 +0V6 const_8 C4 C5 S1 C2 0.000 0.0 1 +0V6 const_9 CL C3 C4 C5 180.000 0.0 1 +0V6 const_10 C3 C4 C5 S1 0.000 0.0 1 +0V6 sp2_sp2_1 C15 C14 C5 C4 180.000 5.0 2 +0V6 sp3_sp3_2 C12 C11 C6 C7 -60.000 10.0 3 +0V6 sp2_sp3_2 O21 C7 C6 C11 180.000 20.0 6 +0V6 sp2_sp2_2 O21 C7 N8 C22 0.000 5.0 1 +0V6 sp2_sp3_3 C7 N8 C22 H15 150.000 20.0 6 +0V6 sp2_sp2_3 N20 C9 N8 C22 0.000 5.0 1 +0V6 sp2_sp2_4 N8 C9 N20 H14 180.000 5.0 2 +0V6 sp2_sp2_5 N20 C9 N10 C11 180.000 5.0 1 +0V6 sp2_sp3_4 C9 N10 C11 C12 -120.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -245,71 +293,97 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -0V6 chir_1 C11 N10 C2 C6 positive +0V6 chir_1 C11 N10 C2 C6 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0V6 plan-1 C11 0.020 -0V6 plan-1 C14 0.020 -0V6 plan-1 C2 0.020 -0V6 plan-1 C3 0.020 -0V6 plan-1 C4 0.020 -0V6 plan-1 C5 0.020 -0V6 plan-1 CL 0.020 -0V6 plan-1 H1 0.020 -0V6 plan-1 S1 0.020 -0V6 plan-2 C14 0.020 -0V6 plan-2 C15 0.020 -0V6 plan-2 C16 0.020 -0V6 plan-2 C17 0.020 -0V6 plan-2 C19 0.020 -0V6 plan-2 C23 0.020 -0V6 plan-2 C5 0.020 -0V6 plan-2 H11 0.020 -0V6 plan-2 H12 0.020 -0V6 plan-2 H13 0.020 -0V6 plan-2 N18 0.020 -0V6 plan-3 C6 0.020 -0V6 plan-3 C7 0.020 -0V6 plan-3 N8 0.020 -0V6 plan-3 O21 0.020 -0V6 plan-4 C22 0.020 -0V6 plan-4 C7 0.020 -0V6 plan-4 C9 0.020 -0V6 plan-4 N8 0.020 -0V6 plan-5 C9 0.020 -0V6 plan-5 N10 0.020 -0V6 plan-5 N20 0.020 -0V6 plan-5 N8 0.020 -0V6 plan-6 C11 0.020 -0V6 plan-6 C9 0.020 -0V6 plan-6 H4 0.020 -0V6 plan-6 N10 0.020 -0V6 plan-7 C9 0.020 -0V6 plan-7 H14 0.020 -0V6 plan-7 H21 0.020 -0V6 plan-7 N20 0.020 +0V6 plan-1 C11 0.020 +0V6 plan-1 C14 0.020 +0V6 plan-1 C2 0.020 +0V6 plan-1 C3 0.020 +0V6 plan-1 C4 0.020 +0V6 plan-1 C5 0.020 +0V6 plan-1 CL 0.020 +0V6 plan-1 H1 0.020 +0V6 plan-1 S1 0.020 +0V6 plan-2 C14 0.020 +0V6 plan-2 C15 0.020 +0V6 plan-2 C16 0.020 +0V6 plan-2 C17 0.020 +0V6 plan-2 C19 0.020 +0V6 plan-2 C23 0.020 +0V6 plan-2 C5 0.020 +0V6 plan-2 H11 0.020 +0V6 plan-2 H12 0.020 +0V6 plan-2 H13 0.020 +0V6 plan-2 N18 0.020 +0V6 plan-3 C6 0.020 +0V6 plan-3 C7 0.020 +0V6 plan-3 N8 0.020 +0V6 plan-3 O21 0.020 +0V6 plan-4 C22 0.020 +0V6 plan-4 C7 0.020 +0V6 plan-4 C9 0.020 +0V6 plan-4 N8 0.020 +0V6 plan-5 C9 0.020 +0V6 plan-5 N10 0.020 +0V6 plan-5 N20 0.020 +0V6 plan-5 N8 0.020 +0V6 plan-6 C11 0.020 +0V6 plan-6 C9 0.020 +0V6 plan-6 H4 0.020 +0V6 plan-6 N10 0.020 +0V6 plan-7 C9 0.020 +0V6 plan-7 H14 0.020 +0V6 plan-7 H21 0.020 +0V6 plan-7 N20 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0V6 ring-1 C2 YES +0V6 ring-1 S1 YES +0V6 ring-1 C3 YES +0V6 ring-1 C4 YES +0V6 ring-1 C5 YES +0V6 ring-2 C6 NO +0V6 ring-2 C7 NO +0V6 ring-2 N8 NO +0V6 ring-2 C9 NO +0V6 ring-2 N10 NO +0V6 ring-2 C11 NO +0V6 ring-3 C14 YES +0V6 ring-3 C15 YES +0V6 ring-3 C16 YES +0V6 ring-3 C17 YES +0V6 ring-3 N18 YES +0V6 ring-3 C19 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0V6 SMILES ACDLabs 12.01 O=C3N(C(=[N@H])NC(c1sc(cc1Cl)c2cc(C#CC)cnc2)(C)C3)C -0V6 InChI InChI 1.03 InChI=1S/C18H17ClN4OS/c1-4-5-11-6-12(10-21-9-11)14-7-13(19)16(25-14)18(2)8-15(24)23(3)17(20)22-18/h6-7,9-10H,8H2,1-3H3,(H2,20,22)/t18-/m0/s1 -0V6 InChIKey InChI 1.03 IJYPXSRDUPWKPB-SFHVURJKSA-N -0V6 SMILES_CANONICAL CACTVS 3.370 CC#Cc1cncc(c1)c2sc(c(Cl)c2)[C@]3(C)CC(=O)N(C)C(=N)N3 -0V6 SMILES CACTVS 3.370 CC#Cc1cncc(c1)c2sc(c(Cl)c2)[C]3(C)CC(=O)N(C)C(=N)N3 -0V6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C\1/NC(CC(=O)N1C)(C)c2c(cc(s2)c3cc(cnc3)C#CC)Cl" -0V6 SMILES "OpenEye OEToolkits" 1.7.6 CC#Cc1cc(cnc1)c2cc(c(s2)C3(CC(=O)N(C(=N)N3)C)C)Cl +0V6 SMILES ACDLabs 12.01 "O=C3N(C(=[N@H])NC(c1sc(cc1Cl)c2cc(C#CC)cnc2)(C)C3)C" +0V6 InChI InChI 1.03 "InChI=1S/C18H17ClN4OS/c1-4-5-11-6-12(10-21-9-11)14-7-13(19)16(25-14)18(2)8-15(24)23(3)17(20)22-18/h6-7,9-10H,8H2,1-3H3,(H2,20,22)/t18-/m0/s1" +0V6 InChIKey InChI 1.03 IJYPXSRDUPWKPB-SFHVURJKSA-N +0V6 SMILES_CANONICAL CACTVS 3.370 "CC#Cc1cncc(c1)c2sc(c(Cl)c2)[C@]3(C)CC(=O)N(C)C(=N)N3" +0V6 SMILES CACTVS 3.370 "CC#Cc1cncc(c1)c2sc(c(Cl)c2)[C]3(C)CC(=O)N(C)C(=N)N3" +0V6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C\1/NC(CC(=O)N1C)(C)c2c(cc(s2)c3cc(cnc3)C#CC)Cl" +0V6 SMILES "OpenEye OEToolkits" 1.7.6 "CC#Cc1cc(cnc1)c2cc(c(s2)C3(CC(=O)N(C(=N)N3)C)C)Cl" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0V6 acedrg 243 "dictionary generator" -0V6 acedrg_database 11 "data source" -0V6 rdkit 2017.03.2 "Chemoinformatics tool" -0V6 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0V6 acedrg 326 "dictionary generator" +0V6 acedrg_database 12 "data source" +0V6 rdkit 2023.03.3 "Chemoinformatics tool" +0V6 servalcat 0.4.120 'optimization tool' diff --git a/0/0VM.cif b/0/0VM.cif index 3ab5afbe1..c55e50d05 100644 --- a/0/0VM.cif +++ b/0/0VM.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,114 +7,162 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0VM 0VM 2-[(4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)amino]-1H-benzimidazole-6-carbonitrile NON-POLYMER 41 29 . -# +0VM 0VM "2-[(4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)amino]-1H-benzimidazole-6-carbonitrile" NON-POLYMER 41 29 . + data_comp_0VM -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0VM C8 C CR6 0 38.386 -12.106 26.865 -0VM C9 C CR16 0 37.917 -13.399 26.631 -0VM C10 C CR56 0 37.199 -14.038 27.640 -0VM C11 C CR56 0 36.948 -13.407 28.862 -0VM C13 C CR16 0 37.418 -12.111 29.095 -0VM C14 C CR16 0 38.132 -11.474 28.094 -0VM N3 N NR5 0 36.604 -15.281 27.745 -0VM C12 C CR5 0 36.040 -15.359 28.974 -0VM N4 N NRD5 0 36.217 -14.260 29.684 -0VM C15 C CR6 0 35.383 -20.414 28.164 -0VM C16 C CR16 0 36.545 -19.670 28.094 -0VM C17 C CR16 0 36.549 -18.353 28.525 -0VM C18 C CR6 0 35.388 -17.770 29.024 -0VM C19 C CR16 0 34.231 -18.536 29.104 -0VM C20 C CR16 0 34.229 -19.857 28.683 -0VM N1 N NH1 0 35.350 -16.433 29.477 -0VM C7 C CSP 0 39.131 -11.417 25.842 -0VM N2 N NSP 0 39.773 -10.880 25.053 -0VM C1 C CR16 0 32.693 -23.864 25.543 -0VM C2 C CR16 0 33.706 -24.552 26.179 -0VM C3 C CR6 0 34.654 -23.857 26.934 -0VM C4 C CR6 0 34.531 -22.465 27.009 -0VM N5 N NRD6 0 33.576 -21.793 26.397 -0VM C6 C CR16 0 32.663 -22.490 25.680 -0VM O1 O O2 0 35.447 -21.749 27.731 -0VM C5 C CT 0 35.761 -24.599 27.624 -0VM F1 F F 0 36.894 -24.586 26.930 -0VM F3 F F 0 35.487 -25.882 27.850 -0VM F2 F F 0 36.060 -24.085 28.814 -0VM H1 H H 0 38.085 -13.830 25.802 -0VM H2 H H 0 37.252 -11.684 29.916 -0VM H3 H H 0 38.465 -10.562 28.254 -0VM H4 H H 0 36.582 -15.917 27.144 -0VM H6 H H 0 37.334 -20.054 27.750 -0VM H7 H H 0 37.340 -17.846 28.464 -0VM H8 H H 0 33.441 -18.154 29.448 -0VM H9 H H 0 33.437 -20.365 28.735 -0VM H10 H H 0 34.830 -16.278 30.151 -0VM H11 H H 0 32.043 -24.316 25.032 -0VM H12 H H 0 33.757 -25.491 26.107 -0VM H13 H H 0 31.979 -22.010 25.251 +0VM C8 C8 C CR6 0 7.148 -1.186 0.204 +0VM C9 C9 C CR16 0 6.215 -2.083 0.692 +0VM C10 C10 C CR56 0 4.883 -1.719 0.608 +0VM C11 C11 C CR56 0 4.499 -0.496 0.052 +0VM C13 C13 C CR16 0 5.451 0.396 -0.437 +0VM C14 C14 C CR16 0 6.768 0.042 -0.355 +0VM N3 N3 N NH1 0 3.700 -2.335 0.977 +0VM C12 C12 C CR5 0 2.698 -1.480 0.671 +0VM N4 N4 N N20 0 3.113 -0.376 0.083 +0VM C15 C15 C CR6 0 -2.143 0.489 0.612 +0VM C16 C16 C CR16 0 -2.163 -0.875 0.394 +0VM C17 C17 C CR16 0 -0.998 -1.608 0.524 +0VM C18 C18 C CR6 0 0.207 -0.981 0.764 +0VM C19 C19 C CR16 0 0.214 0.384 0.974 +0VM C20 C20 C CR16 0 -0.948 1.125 0.870 +0VM N1 N1 N NH1 0 1.361 -1.801 0.878 +0VM C7 C7 C CSP 0 8.544 -1.520 0.272 +0VM N2 N2 N NSP 0 9.654 -1.786 0.326 +0VM C1 C1 C CR16 0 -6.524 0.974 -1.910 +0VM C2 C2 C CR16 0 -6.555 1.869 -0.866 +0VM C3 C3 C CR6 0 -5.448 2.015 -0.030 +0VM C4 C4 C CR6 0 -4.327 1.224 -0.312 +0VM N5 N5 N N20 0 -4.287 0.354 -1.325 +0VM C6 C6 C CR16 0 -5.381 0.244 -2.103 +0VM O1 O1 O O 0 -3.238 1.377 0.504 +0VM C5 C5 C CT 0 -5.463 2.991 1.115 +0VM F1 F1 F F 0 -4.882 2.518 2.205 +0VM F3 F3 F F 0 -4.829 4.117 0.835 +0VM F2 F2 F F 0 -6.674 3.348 1.519 +0VM H1 H1 H H 0 6.469 -2.908 1.069 +0VM H2 H2 H H 0 5.190 1.227 -0.815 +0VM H3 H3 H H 0 7.427 0.635 -0.680 +0VM H4 H4 H H 0 3.582 -3.107 1.359 +0VM H6 H6 H H 0 -2.975 -1.318 0.219 +0VM H7 H7 H H 0 -1.019 -2.539 0.384 +0VM H8 H8 H H 0 1.023 0.825 1.164 +0VM H9 H9 H H 0 -0.925 2.058 0.994 +0VM H10 H10 H H 0 1.223 -2.632 1.127 +0VM H11 H11 H H 0 -7.268 0.866 -2.478 +0VM H12 H12 H H 0 -7.330 2.385 -0.710 +0VM H13 H13 H H 0 -5.354 -0.370 -2.817 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0VM C8 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CN){1|C<3>,1|H<1>,1|N<3>} +0VM C9 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|H<1>} +0VM C10 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<2>,1|C<3>,1|H<1>,1|N<3>} +0VM C11 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,3|H<1>} +0VM C13 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<2>,1|N<3>,2|C<3>} +0VM C14 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>} +0VM N3 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>} +0VM C12 C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC[6a]H){2|C<3>} +0VM N4 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){2|C<3>,2|H<1>} +0VM C15 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,2|H<1>} +0VM C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +0VM C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +0VM C18 C[6a](C[6a]C[6a]H)2(NC[5a]H){1|C<3>,2|H<1>} +0VM C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +0VM C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +0VM N1 N(C[5a]N[5a]2)(C[6a]C[6a]2)(H) +0VM C7 C(C[6a]C[6a]2)(N) +0VM N2 N(CC[6a]) +0VM C1 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|C<4>} +0VM C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|O<2>} +0VM C3 C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CF3){1|C<3>,1|H<1>} +0VM C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(OC[6a]){1|C<3>,2|H<1>} +0VM N5 N[6a](C[6a]C[6a]H)(C[6a]C[6a]O){1|C<3>,1|C<4>,1|H<1>} +0VM C6 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|O<2>} +0VM O1 O(C[6a]C[6a]N[6a])(C[6a]C[6a]2) +0VM C5 C(C[6a]C[6a]2)(F)3 +0VM F1 F(CC[6a]FF) +0VM F3 F(CC[6a]FF) +0VM F2 F(CC[6a]FF) +0VM H1 H(C[6a]C[5a,6a]C[6a]) +0VM H2 H(C[6a]C[5a,6a]C[6a]) +0VM H3 H(C[6a]C[6a]2) +0VM H4 H(N[5a]C[5a,6a]C[5a]) +0VM H6 H(C[6a]C[6a]2) +0VM H7 H(C[6a]C[6a]2) +0VM H8 H(C[6a]C[6a]2) +0VM H9 H(C[6a]C[6a]2) +0VM H10 H(NC[5a]C[6a]) +0VM H11 H(C[6a]C[6a]2) +0VM H12 H(C[6a]C[6a]2) +0VM H13 H(C[6a]C[6a]N[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0VM C7 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -0VM C1 C6 DOUBLE y 1.374 0.0152 1.374 0.0152 -0VM C1 C2 SINGLE y 1.376 0.0166 1.376 0.0166 -0VM N5 C6 SINGLE y 1.347 0.0113 1.347 0.0113 -0VM C8 C7 SINGLE n 1.442 0.0100 1.442 0.0100 -0VM C2 C3 DOUBLE y 1.392 0.0100 1.392 0.0100 -0VM C8 C9 DOUBLE y 1.392 0.0107 1.392 0.0107 -0VM C9 C10 SINGLE y 1.391 0.0100 1.391 0.0100 -0VM C4 N5 DOUBLE y 1.311 0.0100 1.311 0.0100 -0VM C8 C14 SINGLE y 1.399 0.0124 1.399 0.0124 -0VM C3 C4 SINGLE y 1.383 0.0151 1.383 0.0151 -0VM C3 C5 SINGLE n 1.495 0.0102 1.495 0.0102 -0VM C5 F3 SINGLE n 1.329 0.0183 1.329 0.0183 -0VM C4 O1 SINGLE n 1.362 0.0100 1.362 0.0100 -0VM C10 N3 SINGLE y 1.382 0.0100 1.382 0.0100 -0VM C10 C11 DOUBLE y 1.397 0.0100 1.397 0.0100 -0VM N3 C12 SINGLE y 1.352 0.0100 1.352 0.0100 -0VM C5 F1 SINGLE n 1.329 0.0183 1.329 0.0183 -0VM C5 F2 SINGLE n 1.329 0.0183 1.329 0.0183 -0VM C16 C17 DOUBLE y 1.383 0.0100 1.383 0.0100 -0VM C15 C16 SINGLE y 1.377 0.0120 1.377 0.0120 -0VM C13 C14 DOUBLE y 1.378 0.0116 1.378 0.0116 -0VM C15 O1 SINGLE n 1.401 0.0100 1.401 0.0100 -0VM C17 C18 SINGLE y 1.385 0.0107 1.385 0.0107 -0VM C15 C20 DOUBLE y 1.377 0.0120 1.377 0.0120 -0VM C11 C13 SINGLE y 1.393 0.0100 1.393 0.0100 -0VM C11 N4 SINGLE y 1.393 0.0100 1.393 0.0100 -0VM C12 N1 SINGLE n 1.365 0.0151 1.365 0.0151 -0VM C12 N4 DOUBLE y 1.319 0.0100 1.319 0.0100 -0VM C18 N1 SINGLE n 1.408 0.0102 1.408 0.0102 -0VM C18 C19 DOUBLE y 1.385 0.0107 1.385 0.0107 -0VM C19 C20 SINGLE y 1.383 0.0100 1.383 0.0100 -0VM C9 H1 SINGLE n 1.082 0.0130 0.949 0.0200 -0VM C13 H2 SINGLE n 1.082 0.0130 0.940 0.0191 -0VM C14 H3 SINGLE n 1.082 0.0130 0.984 0.0200 -0VM N3 H4 SINGLE n 1.016 0.0100 0.877 0.0200 -0VM C16 H6 SINGLE n 1.082 0.0130 0.942 0.0151 -0VM C17 H7 SINGLE n 1.082 0.0130 0.942 0.0170 -0VM C19 H8 SINGLE n 1.082 0.0130 0.942 0.0170 -0VM C20 H9 SINGLE n 1.082 0.0130 0.942 0.0151 -0VM N1 H10 SINGLE n 1.016 0.0100 0.865 0.0100 -0VM C1 H11 SINGLE n 1.082 0.0130 0.942 0.0124 -0VM C2 H12 SINGLE n 1.082 0.0130 0.943 0.0173 -0VM C6 H13 SINGLE n 1.082 0.0130 0.940 0.0133 +0VM C7 N2 TRIPLE n 1.143 0.0104 1.143 0.0104 +0VM C1 C6 DOUBLE y 1.373 0.0197 1.373 0.0197 +0VM C1 C2 SINGLE y 1.378 0.0164 1.378 0.0164 +0VM N5 C6 SINGLE y 1.347 0.0100 1.347 0.0100 +0VM C8 C7 SINGLE n 1.437 0.0100 1.437 0.0100 +0VM C2 C3 DOUBLE y 1.393 0.0103 1.393 0.0103 +0VM C8 C9 DOUBLE y 1.384 0.0100 1.384 0.0100 +0VM C9 C10 SINGLE y 1.384 0.0100 1.384 0.0100 +0VM C4 N5 DOUBLE y 1.330 0.0149 1.330 0.0149 +0VM C8 C14 SINGLE y 1.402 0.0118 1.402 0.0118 +0VM C3 C4 SINGLE y 1.397 0.0200 1.397 0.0200 +0VM C3 C5 SINGLE n 1.500 0.0117 1.500 0.0117 +0VM C5 F3 SINGLE n 1.323 0.0200 1.323 0.0200 +0VM C4 O1 SINGLE n 1.362 0.0106 1.362 0.0106 +0VM C10 N3 SINGLE y 1.384 0.0100 1.384 0.0100 +0VM C10 C11 DOUBLE y 1.397 0.0100 1.397 0.0100 +0VM N3 C12 SINGLE y 1.352 0.0100 1.352 0.0100 +0VM C5 F1 SINGLE n 1.323 0.0200 1.323 0.0200 +0VM C5 F2 SINGLE n 1.323 0.0200 1.323 0.0200 +0VM C16 C17 DOUBLE y 1.383 0.0100 1.383 0.0100 +0VM C15 C16 SINGLE y 1.379 0.0100 1.379 0.0100 +0VM C13 C14 DOUBLE y 1.367 0.0174 1.367 0.0174 +0VM C15 O1 SINGLE n 1.408 0.0100 1.408 0.0100 +0VM C17 C18 SINGLE y 1.378 0.0100 1.378 0.0100 +0VM C15 C20 DOUBLE y 1.379 0.0100 1.379 0.0100 +0VM C11 C13 SINGLE y 1.393 0.0100 1.393 0.0100 +0VM C11 N4 SINGLE y 1.394 0.0100 1.394 0.0100 +0VM C12 N1 SINGLE n 1.378 0.0172 1.378 0.0172 +0VM C12 N4 DOUBLE y 1.317 0.0100 1.317 0.0100 +0VM C18 N1 SINGLE n 1.410 0.0119 1.410 0.0119 +0VM C18 C19 DOUBLE y 1.378 0.0100 1.378 0.0100 +0VM C19 C20 SINGLE y 1.383 0.0100 1.383 0.0100 +0VM C9 H1 SINGLE n 1.085 0.0150 0.942 0.0197 +0VM C13 H2 SINGLE n 1.085 0.0150 0.949 0.0200 +0VM C14 H3 SINGLE n 1.085 0.0150 0.945 0.0200 +0VM N3 H4 SINGLE n 1.013 0.0120 0.869 0.0200 +0VM C16 H6 SINGLE n 1.085 0.0150 0.942 0.0153 +0VM C17 H7 SINGLE n 1.085 0.0150 0.942 0.0165 +0VM C19 H8 SINGLE n 1.085 0.0150 0.942 0.0165 +0VM C20 H9 SINGLE n 1.085 0.0150 0.942 0.0153 +0VM N1 H10 SINGLE n 1.013 0.0120 0.876 0.0200 +0VM C1 H11 SINGLE n 1.085 0.0150 0.943 0.0128 +0VM C2 H12 SINGLE n 1.085 0.0150 0.944 0.0143 +0VM C6 H13 SINGLE n 1.085 0.0150 0.942 0.0125 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -123,76 +170,77 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0VM C7 C8 C9 119.760 1.50 -0VM C7 C8 C14 119.813 1.50 -0VM C9 C8 C14 120.427 1.50 -0VM C8 C9 C10 118.940 1.50 -0VM C8 C9 H1 120.255 1.50 -0VM C10 C9 H1 120.805 1.50 -0VM C9 C10 N3 133.194 1.50 -0VM C9 C10 C11 121.700 1.50 -0VM N3 C10 C11 105.106 1.50 -0VM C10 C11 C13 120.016 1.50 -0VM C10 C11 N4 110.039 1.50 -0VM C13 C11 N4 129.945 1.50 -0VM C14 C13 C11 118.022 1.50 -0VM C14 C13 H2 121.138 1.50 -0VM C11 C13 H2 120.840 1.50 -0VM C8 C14 C13 120.895 1.50 -0VM C8 C14 H3 120.020 1.50 -0VM C13 C14 H3 119.085 1.50 -0VM C10 N3 C12 107.120 1.50 -0VM C10 N3 H4 128.365 2.11 -0VM C12 N3 H4 124.515 2.34 -0VM N3 C12 N1 125.185 1.50 -0VM N3 C12 N4 112.380 1.50 -0VM N1 C12 N4 122.435 3.00 -0VM C11 N4 C12 105.356 1.50 -0VM C16 C15 O1 119.399 2.43 -0VM C16 C15 C20 121.202 1.50 -0VM O1 C15 C20 119.399 2.43 -0VM C17 C16 C15 119.769 1.50 -0VM C17 C16 H6 119.940 1.50 -0VM C15 C16 H6 120.291 1.50 -0VM C16 C17 C18 120.134 1.50 -0VM C16 C17 H7 119.957 1.50 -0VM C18 C17 H7 119.909 1.50 -0VM C17 C18 N1 120.504 2.55 -0VM C17 C18 C19 118.992 1.50 -0VM N1 C18 C19 120.504 2.55 -0VM C18 C19 C20 120.134 1.50 -0VM C18 C19 H8 119.909 1.50 -0VM C20 C19 H8 119.957 1.50 -0VM C15 C20 C19 119.769 1.50 -0VM C15 C20 H9 120.291 1.50 -0VM C19 C20 H9 119.940 1.50 -0VM C12 N1 C18 125.904 1.68 -0VM C12 N1 H10 117.284 1.87 -0VM C18 N1 H10 116.812 2.03 -0VM N2 C7 C8 177.968 1.50 -0VM C6 C1 C2 118.113 1.50 -0VM C6 C1 H11 120.938 1.50 -0VM C2 C1 H11 120.950 1.50 -0VM C1 C2 C3 120.471 1.50 -0VM C1 C2 H12 120.219 1.50 -0VM C3 C2 H12 119.310 1.50 -0VM C2 C3 C4 118.686 1.50 -0VM C2 C3 C5 119.429 1.50 -0VM C4 C3 C5 121.885 1.50 -0VM N5 C4 C3 123.163 1.58 -0VM N5 C4 O1 116.392 1.50 -0VM C3 C4 O1 120.444 3.00 -0VM C6 N5 C4 116.493 1.50 -0VM C1 C6 N5 123.074 1.50 -0VM C1 C6 H13 118.786 1.50 -0VM N5 C6 H13 118.141 1.60 -0VM C4 O1 C15 119.209 2.48 -0VM C3 C5 F3 112.758 1.50 -0VM C3 C5 F1 112.758 1.50 -0VM C3 C5 F2 112.758 1.50 -0VM F3 C5 F1 105.974 1.50 -0VM F3 C5 F2 105.974 1.50 -0VM F1 C5 F2 105.974 1.50 +0VM C7 C8 C9 119.045 1.50 +0VM C7 C8 C14 118.981 1.50 +0VM C9 C8 C14 121.974 1.50 +0VM C8 C9 C10 117.516 1.50 +0VM C8 C9 H1 121.676 1.50 +0VM C10 C9 H1 120.808 1.50 +0VM C9 C10 N3 133.471 1.50 +0VM C9 C10 C11 121.389 1.50 +0VM N3 C10 C11 105.140 1.50 +0VM C10 C11 C13 120.293 1.50 +0VM C10 C11 N4 110.142 1.50 +0VM C13 C11 N4 129.565 1.50 +0VM C14 C13 C11 117.877 1.50 +0VM C14 C13 H2 121.159 1.50 +0VM C11 C13 H2 120.964 1.50 +0VM C8 C14 C13 120.951 1.50 +0VM C8 C14 H3 119.825 1.50 +0VM C13 C14 H3 119.223 1.50 +0VM C10 N3 C12 106.773 1.50 +0VM C10 N3 H4 129.047 3.00 +0VM C12 N3 H4 124.180 3.00 +0VM N3 C12 N1 122.611 2.39 +0VM N3 C12 N4 113.803 1.50 +0VM N1 C12 N4 123.580 1.95 +0VM C11 N4 C12 104.142 1.50 +0VM C16 C15 O1 119.455 3.00 +0VM C16 C15 C20 121.090 1.50 +0VM O1 C15 C20 119.455 3.00 +0VM C17 C16 C15 119.503 1.50 +0VM C17 C16 H6 120.116 1.50 +0VM C15 C16 H6 120.381 1.50 +0VM C16 C17 C18 120.337 1.50 +0VM C16 C17 H7 119.806 1.50 +0VM C18 C17 H7 119.857 1.50 +0VM C17 C18 N1 120.385 3.00 +0VM C17 C18 C19 119.230 1.50 +0VM N1 C18 C19 120.385 3.00 +0VM C18 C19 C20 120.337 1.50 +0VM C18 C19 H8 119.857 1.50 +0VM C20 C19 H8 119.806 1.50 +0VM C15 C20 C19 119.503 1.50 +0VM C15 C20 H9 120.381 1.50 +0VM C19 C20 H9 120.116 1.50 +0VM C12 N1 C18 126.090 2.27 +0VM C12 N1 H10 117.528 3.00 +0VM C18 N1 H10 116.382 1.50 +0VM N2 C7 C8 180.000 3.00 +0VM C6 C1 C2 118.175 1.50 +0VM C6 C1 H11 120.897 1.50 +0VM C2 C1 H11 120.928 1.50 +0VM C1 C2 C3 120.435 1.50 +0VM C1 C2 H12 120.241 1.50 +0VM C3 C2 H12 119.324 1.50 +0VM C2 C3 C4 118.268 2.33 +0VM C2 C3 C5 119.566 1.79 +0VM C4 C3 C5 122.166 1.50 +0VM N5 C4 C3 123.336 1.61 +0VM N5 C4 O1 116.589 2.25 +0VM C3 C4 O1 120.074 3.00 +0VM C6 N5 C4 116.585 1.50 +0VM C1 C6 N5 123.200 1.50 +0VM C1 C6 H13 118.708 1.50 +0VM N5 C6 H13 118.092 1.55 +0VM C4 O1 C15 118.398 1.97 +0VM C3 C5 F3 112.912 1.69 +0VM C3 C5 F1 112.912 1.69 +0VM C3 C5 F2 112.912 1.69 +0VM F3 C5 F1 105.767 3.00 +0VM F3 C5 F2 105.767 3.00 +0VM F1 C5 F2 105.767 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -203,34 +251,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0VM const_15 C7 C8 C9 C10 180.000 10.0 2 -0VM other_tor_1 N2 C7 C8 C9 90.000 10.0 1 -0VM const_74 C13 C14 C8 C7 180.000 10.0 2 -0VM const_37 C15 C16 C17 C18 0.000 10.0 2 -0VM const_42 C16 C17 C18 N1 180.000 10.0 2 -0VM const_47 N1 C18 C19 C20 180.000 10.0 2 -0VM sp2_sp2_9 C17 C18 N1 C12 180.000 5.0 2 -0VM const_49 C18 C19 C20 C15 0.000 10.0 2 -0VM const_69 C6 C1 C2 C3 0.000 10.0 2 -0VM const_53 C2 C1 C6 N5 0.000 10.0 2 -0VM const_66 C1 C2 C3 C5 180.000 10.0 2 -0VM const_19 N3 C10 C9 C8 180.000 10.0 2 -0VM const_64 C5 C3 C4 O1 0.000 10.0 2 -0VM sp2_sp3_1 C2 C3 C5 F3 150.000 10.0 6 -0VM const_60 O1 C4 N5 C6 180.000 10.0 2 -0VM sp2_sp2_1 N5 C4 O1 C15 180.000 5.0 2 -0VM const_57 C1 C6 N5 C4 0.000 10.0 2 -0VM const_21 C9 C10 C11 C13 0.000 10.0 2 -0VM const_sp2_sp2_3 C9 C10 N3 C12 180.000 5.0 2 -0VM const_25 C10 C11 C13 C14 0.000 10.0 2 -0VM const_11 C10 C11 N4 C12 0.000 10.0 2 -0VM const_29 C11 C13 C14 C8 0.000 10.0 2 -0VM const_sp2_sp2_7 N1 C12 N3 C10 180.000 5.0 2 -0VM sp2_sp2_5 N3 C12 N1 C18 180.000 5.0 2 -0VM const_10 N1 C12 N4 C11 180.000 10.0 2 -0VM const_35 O1 C15 C16 C17 180.000 10.0 2 -0VM const_79 O1 C15 C20 C19 180.000 10.0 2 -0VM sp2_sp2_3 C16 C15 O1 C4 180.000 5.0 2 +0VM const_0 C7 C8 C9 C10 180.000 0.0 1 +0VM const_1 C13 C14 C8 C7 180.000 0.0 1 +0VM const_2 C15 C16 C17 C18 0.000 0.0 1 +0VM const_3 C16 C17 C18 N1 180.000 0.0 1 +0VM const_4 N1 C18 C19 C20 180.000 0.0 1 +0VM sp2_sp2_1 C17 C18 N1 C12 180.000 5.0 2 +0VM const_5 C18 C19 C20 C15 0.000 0.0 1 +0VM const_6 C6 C1 C2 C3 0.000 0.0 1 +0VM const_7 C2 C1 C6 N5 0.000 0.0 1 +0VM const_8 C1 C2 C3 C5 180.000 0.0 1 +0VM const_9 N3 C10 C9 C8 180.000 0.0 1 +0VM const_10 C5 C3 C4 O1 0.000 0.0 1 +0VM sp2_sp3_1 C2 C3 C5 F3 150.000 20.0 6 +0VM const_11 O1 C4 N5 C6 180.000 0.0 1 +0VM sp2_sp2_2 N5 C4 O1 C15 180.000 5.0 2 +0VM const_12 C1 C6 N5 C4 0.000 0.0 1 +0VM const_13 C9 C10 C11 C13 0.000 0.0 1 +0VM const_14 C9 C10 N3 C12 180.000 0.0 1 +0VM const_15 C10 C11 C13 C14 0.000 0.0 1 +0VM const_16 C10 C11 N4 C12 0.000 0.0 1 +0VM const_17 C11 C13 C14 C8 0.000 0.0 1 +0VM const_18 N1 C12 N3 C10 180.000 0.0 1 +0VM sp2_sp2_3 N3 C12 N1 C18 180.000 5.0 2 +0VM const_19 N1 C12 N4 C11 180.000 0.0 1 +0VM const_20 O1 C15 C16 C17 180.000 0.0 1 +0VM const_21 O1 C15 C20 C19 180.000 0.0 1 +0VM sp2_sp2_4 C16 C15 O1 C4 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -239,73 +287,111 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -0VM chir_1 C5 F3 F1 F2 both +0VM chir_1 C5 F3 F1 F2 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0VM plan-1 C10 0.020 -0VM plan-1 C11 0.020 -0VM plan-1 C12 0.020 -0VM plan-1 C13 0.020 -0VM plan-1 C14 0.020 -0VM plan-1 C7 0.020 -0VM plan-1 C8 0.020 -0VM plan-1 C9 0.020 -0VM plan-1 H1 0.020 -0VM plan-1 H2 0.020 -0VM plan-1 H3 0.020 -0VM plan-1 H4 0.020 -0VM plan-1 N1 0.020 -0VM plan-1 N3 0.020 -0VM plan-1 N4 0.020 -0VM plan-2 C15 0.020 -0VM plan-2 C16 0.020 -0VM plan-2 C17 0.020 -0VM plan-2 C18 0.020 -0VM plan-2 C19 0.020 -0VM plan-2 C20 0.020 -0VM plan-2 H6 0.020 -0VM plan-2 H7 0.020 -0VM plan-2 H8 0.020 -0VM plan-2 H9 0.020 -0VM plan-2 N1 0.020 -0VM plan-2 O1 0.020 -0VM plan-3 C1 0.020 -0VM plan-3 C2 0.020 -0VM plan-3 C3 0.020 -0VM plan-3 C4 0.020 -0VM plan-3 C5 0.020 -0VM plan-3 C6 0.020 -0VM plan-3 H11 0.020 -0VM plan-3 H12 0.020 -0VM plan-3 H13 0.020 -0VM plan-3 N5 0.020 -0VM plan-3 O1 0.020 -0VM plan-4 C12 0.020 -0VM plan-4 C18 0.020 -0VM plan-4 H10 0.020 -0VM plan-4 N1 0.020 +0VM plan-1 C10 0.020 +0VM plan-1 C11 0.020 +0VM plan-1 C13 0.020 +0VM plan-1 C14 0.020 +0VM plan-1 C7 0.020 +0VM plan-1 C8 0.020 +0VM plan-1 C9 0.020 +0VM plan-1 H1 0.020 +0VM plan-1 H2 0.020 +0VM plan-1 H3 0.020 +0VM plan-1 N3 0.020 +0VM plan-1 N4 0.020 +0VM plan-2 C15 0.020 +0VM plan-2 C16 0.020 +0VM plan-2 C17 0.020 +0VM plan-2 C18 0.020 +0VM plan-2 C19 0.020 +0VM plan-2 C20 0.020 +0VM plan-2 H6 0.020 +0VM plan-2 H7 0.020 +0VM plan-2 H8 0.020 +0VM plan-2 H9 0.020 +0VM plan-2 N1 0.020 +0VM plan-2 O1 0.020 +0VM plan-3 C1 0.020 +0VM plan-3 C2 0.020 +0VM plan-3 C3 0.020 +0VM plan-3 C4 0.020 +0VM plan-3 C5 0.020 +0VM plan-3 C6 0.020 +0VM plan-3 H11 0.020 +0VM plan-3 H12 0.020 +0VM plan-3 H13 0.020 +0VM plan-3 N5 0.020 +0VM plan-3 O1 0.020 +0VM plan-4 C10 0.020 +0VM plan-4 C11 0.020 +0VM plan-4 C12 0.020 +0VM plan-4 C13 0.020 +0VM plan-4 C9 0.020 +0VM plan-4 H4 0.020 +0VM plan-4 N1 0.020 +0VM plan-4 N3 0.020 +0VM plan-4 N4 0.020 +0VM plan-5 C12 0.020 +0VM plan-5 C18 0.020 +0VM plan-5 H10 0.020 +0VM plan-5 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0VM ring-1 C8 YES +0VM ring-1 C9 YES +0VM ring-1 C10 YES +0VM ring-1 C11 YES +0VM ring-1 C13 YES +0VM ring-1 C14 YES +0VM ring-2 C15 YES +0VM ring-2 C16 YES +0VM ring-2 C17 YES +0VM ring-2 C18 YES +0VM ring-2 C19 YES +0VM ring-2 C20 YES +0VM ring-3 C1 YES +0VM ring-3 C2 YES +0VM ring-3 C3 YES +0VM ring-3 C4 YES +0VM ring-3 N5 YES +0VM ring-3 C6 YES +0VM ring-4 C10 YES +0VM ring-4 C11 YES +0VM ring-4 N3 YES +0VM ring-4 C12 YES +0VM ring-4 N4 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0VM SMILES ACDLabs 12.01 FC(F)(F)c4cccnc4Oc1ccc(cc1)Nc3nc2ccc(C#N)cc2n3 -0VM InChI InChI 1.03 InChI=1S/C20H12F3N5O/c21-20(22,23)15-2-1-9-25-18(15)29-14-6-4-13(5-7-14)26-19-27-16-8-3-12(11-24)10-17(16)28-19/h1-10H,(H2,26,27,28) -0VM InChIKey InChI 1.03 GAHCTGQCJXQYNK-UHFFFAOYSA-N -0VM SMILES_CANONICAL CACTVS 3.370 FC(F)(F)c1cccnc1Oc2ccc(Nc3[nH]c4cc(ccc4n3)C#N)cc2 -0VM SMILES CACTVS 3.370 FC(F)(F)c1cccnc1Oc2ccc(Nc3[nH]c4cc(ccc4n3)C#N)cc2 -0VM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(c(nc1)Oc2ccc(cc2)Nc3[nH]c4cc(ccc4n3)C#N)C(F)(F)F -0VM SMILES "OpenEye OEToolkits" 1.7.6 c1cc(c(nc1)Oc2ccc(cc2)Nc3[nH]c4cc(ccc4n3)C#N)C(F)(F)F +0VM SMILES ACDLabs 12.01 "FC(F)(F)c4cccnc4Oc1ccc(cc1)Nc3nc2ccc(C#N)cc2n3" +0VM InChI InChI 1.03 "InChI=1S/C20H12F3N5O/c21-20(22,23)15-2-1-9-25-18(15)29-14-6-4-13(5-7-14)26-19-27-16-8-3-12(11-24)10-17(16)28-19/h1-10H,(H2,26,27,28)" +0VM InChIKey InChI 1.03 GAHCTGQCJXQYNK-UHFFFAOYSA-N +0VM SMILES_CANONICAL CACTVS 3.370 "FC(F)(F)c1cccnc1Oc2ccc(Nc3[nH]c4cc(ccc4n3)C#N)cc2" +0VM SMILES CACTVS 3.370 "FC(F)(F)c1cccnc1Oc2ccc(Nc3[nH]c4cc(ccc4n3)C#N)cc2" +0VM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(nc1)Oc2ccc(cc2)Nc3[nH]c4cc(ccc4n3)C#N)C(F)(F)F" +0VM SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(nc1)Oc2ccc(cc2)Nc3[nH]c4cc(ccc4n3)C#N)C(F)(F)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0VM acedrg 243 "dictionary generator" -0VM acedrg_database 11 "data source" -0VM rdkit 2017.03.2 "Chemoinformatics tool" -0VM refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0VM acedrg 326 "dictionary generator" +0VM acedrg_database 12 "data source" +0VM rdkit 2023.03.3 "Chemoinformatics tool" +0VM servalcat 0.4.120 'optimization tool' diff --git a/0/0VN.cif b/0/0VN.cif index 671480131..97e4ccf6e 100644 --- a/0/0VN.cif +++ b/0/0VN.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,111 +7,158 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0VN 0VN 2-[(4-tert-butylphenyl)amino]-1H-benzimidazole-6-carbonitrile NON-POLYMER 40 22 . -# +0VN 0VN "2-[(4-tert-butylphenyl)amino]-1H-benzimidazole-6-carbonitrile" NON-POLYMER 40 22 . + data_comp_0VN -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0VN C4 C CR6 0 37.974 -11.988 26.826 -0VN C5 C CR16 0 37.322 -13.203 26.613 -0VN C6 C CR56 0 36.979 -13.974 27.721 -0VN C8 C CR56 0 37.276 -13.552 29.020 -0VN C9 C CR16 0 37.930 -12.335 29.232 -0VN C10 C CR16 0 38.272 -11.566 28.132 -0VN N3 N NR5 0 36.344 -15.193 27.873 -0VN C11 C CR5 0 36.282 -15.456 29.200 -0VN N4 N NRD5 0 36.828 -14.503 29.933 -0VN N1 N NH1 0 35.727 -16.575 29.768 -0VN C7 C CSP 0 38.343 -11.165 25.701 -0VN N2 N NSP 0 38.649 -10.543 24.785 -0VN C12 C CR6 0 34.774 -20.239 27.851 -0VN C13 C CR16 0 35.977 -19.574 27.608 -0VN C14 C CR16 0 36.300 -18.377 28.230 -0VN C15 C CR6 0 35.423 -17.791 29.122 -0VN C16 C CR16 0 34.227 -18.429 29.387 -0VN C17 C CR16 0 33.915 -19.627 28.762 -0VN C18 C CT 0 34.382 -21.572 27.181 -0VN C1 C CH3 0 33.031 -21.415 26.460 -0VN C2 C CH3 0 34.259 -22.667 28.255 -0VN C3 C CH3 0 35.415 -22.047 26.145 -0VN H1 H H 0 37.118 -13.492 25.733 -0VN H2 H H 0 38.133 -12.047 30.103 -0VN H3 H H 0 38.733 -10.708 28.277 -0VN H4 H H 0 36.030 -15.717 27.244 -0VN H6 H H 0 35.540 -16.534 30.612 -0VN H7 H H 0 36.596 -19.940 27.005 -0VN H8 H H 0 37.120 -17.957 28.037 -0VN H9 H H 0 33.619 -18.045 29.995 -0VN H10 H H 0 33.090 -20.039 28.960 -0VN H11 H H 0 32.932 -20.497 26.150 -0VN H12 H H 0 32.299 -21.623 27.066 -0VN H13 H H 0 32.989 -22.013 25.693 -0VN H14 H H 0 34.951 -22.543 28.928 -0VN H15 H H 0 34.366 -23.545 27.847 -0VN H16 H H 0 33.388 -22.618 28.685 -0VN H17 H H 0 35.528 -21.367 25.458 -0VN H18 H H 0 35.110 -22.873 25.730 -0VN H19 H H 0 36.268 -22.210 26.584 +0VN C4 C4 C CR6 0 6.125 1.565 0.391 +0VN C5 C5 C CR16 0 4.766 1.733 0.193 +0VN C6 C6 C CR56 0 3.979 0.596 0.207 +0VN C8 C8 C CR56 0 4.530 -0.670 0.413 +0VN C9 C9 C CR16 0 5.901 -0.824 0.612 +0VN C10 C10 C CR16 0 6.686 0.298 0.598 +0VN N3 N3 N NH1 0 2.622 0.378 0.051 +0VN C11 C11 C CR5 0 2.412 -0.958 0.159 +0VN N4 N4 N N20 0 3.524 -1.633 0.379 +0VN N1 N1 N NH1 0 1.183 -1.625 0.066 +0VN C7 C7 C CSP 0 6.981 2.719 0.385 +0VN N2 N2 N NSP 0 7.661 3.638 0.381 +0VN C12 C12 C CR6 0 -2.954 -0.558 -0.226 +0VN C13 C13 C CR16 0 -2.450 -1.847 -0.457 +0VN C14 C14 C CR16 0 -1.105 -2.159 -0.352 +0VN C15 C15 C CR6 0 -0.172 -1.195 -0.029 +0VN C16 C16 C CR16 0 -0.632 0.076 0.236 +0VN C17 C17 C CR16 0 -1.978 0.384 0.132 +0VN C18 C18 C CT 0 -4.458 -0.191 -0.321 +0VN C1 C1 C CH3 0 -4.988 -0.008 1.135 +0VN C2 C2 C CH3 0 -5.386 -1.268 -1.007 +0VN C3 C3 C CH3 0 -4.719 1.127 -1.138 +0VN H1 H1 H H 0 4.386 2.584 0.055 +0VN H2 H2 H H 0 6.279 -1.683 0.750 +0VN H3 H3 H H 0 7.617 0.212 0.730 +0VN H4 H4 H H 0 2.024 0.977 -0.102 +0VN H6 H6 H H 0 1.302 -2.497 0.082 +0VN H7 H7 H H 0 -3.043 -2.538 -0.697 +0VN H8 H8 H H 0 -0.822 -3.038 -0.532 +0VN H9 H9 H H 0 -0.029 0.749 0.476 +0VN H10 H10 H H 0 -2.245 1.270 0.314 +0VN H11 H11 H H 0 -4.836 -0.824 1.643 +0VN H12 H12 H H 0 -5.942 0.191 1.126 +0VN H13 H13 H H 0 -4.517 0.725 1.568 +0VN H14 H14 H H 0 -5.078 -1.436 -1.915 +0VN H15 H15 H H 0 -6.309 -0.954 -1.037 +0VN H16 H16 H H 0 -5.356 -2.102 -0.504 +0VN H17 H17 H H 0 -4.291 1.882 -0.698 +0VN H18 H18 H H 0 -5.676 1.304 -1.201 +0VN H19 H19 H H 0 -4.351 1.036 -2.034 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0VN C4 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CN){1|C<3>,1|H<1>,1|N<3>} +0VN C5 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|H<1>} +0VN C6 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<2>,1|C<3>,1|H<1>,1|N<3>} +0VN C8 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,3|H<1>} +0VN C9 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<2>,1|N<3>,2|C<3>} +0VN C10 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>} +0VN N3 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>} +0VN C11 C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC[6a]H){2|C<3>} +0VN N4 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){2|C<3>,2|H<1>} +0VN N1 N(C[5a]N[5a]2)(C[6a]C[6a]2)(H) +0VN C7 C(C[6a]C[6a]2)(N) +0VN N2 N(CC[6a]) +0VN C12 C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|H<1>} +0VN C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +0VN C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +0VN C15 C[6a](C[6a]C[6a]H)2(NC[5a]H){1|C<3>,2|H<1>} +0VN C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +0VN C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +0VN C18 C(C[6a]C[6a]2)(CH3)3 +0VN C1 C(CC[6a]CC)(H)3 +0VN C2 C(CC[6a]CC)(H)3 +0VN C3 C(CC[6a]CC)(H)3 +0VN H1 H(C[6a]C[5a,6a]C[6a]) +0VN H2 H(C[6a]C[5a,6a]C[6a]) +0VN H3 H(C[6a]C[6a]2) +0VN H4 H(N[5a]C[5a,6a]C[5a]) +0VN H6 H(NC[5a]C[6a]) +0VN H7 H(C[6a]C[6a]2) +0VN H8 H(C[6a]C[6a]2) +0VN H9 H(C[6a]C[6a]2) +0VN H10 H(C[6a]C[6a]2) +0VN H11 H(CCHH) +0VN H12 H(CCHH) +0VN H13 H(CCHH) +0VN H14 H(CCHH) +0VN H15 H(CCHH) +0VN H16 H(CCHH) +0VN H17 H(CCHH) +0VN H18 H(CCHH) +0VN H19 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0VN C7 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -0VN C4 C7 SINGLE n 1.442 0.0100 1.442 0.0100 -0VN C18 C3 SINGLE n 1.532 0.0112 1.532 0.0112 -0VN C4 C5 DOUBLE y 1.392 0.0107 1.392 0.0107 -0VN C5 C6 SINGLE y 1.391 0.0100 1.391 0.0100 -0VN C18 C1 SINGLE n 1.532 0.0112 1.532 0.0112 -0VN C4 C10 SINGLE y 1.399 0.0124 1.399 0.0124 -0VN C12 C18 SINGLE n 1.533 0.0100 1.533 0.0100 -0VN C18 C2 SINGLE n 1.532 0.0112 1.532 0.0112 -0VN C12 C13 DOUBLE y 1.388 0.0100 1.388 0.0100 -0VN C13 C14 SINGLE y 1.383 0.0100 1.383 0.0100 -0VN C6 N3 SINGLE y 1.382 0.0100 1.382 0.0100 -0VN C6 C8 DOUBLE y 1.397 0.0100 1.397 0.0100 -0VN N3 C11 SINGLE y 1.352 0.0100 1.352 0.0100 -0VN C12 C17 SINGLE y 1.388 0.0100 1.388 0.0100 -0VN C9 C10 DOUBLE y 1.378 0.0116 1.378 0.0116 -0VN C14 C15 DOUBLE y 1.377 0.0115 1.377 0.0115 -0VN C16 C17 DOUBLE y 1.383 0.0100 1.383 0.0100 -0VN C8 C9 SINGLE y 1.393 0.0100 1.393 0.0100 -0VN C8 N4 SINGLE y 1.393 0.0100 1.393 0.0100 -0VN C15 C16 SINGLE y 1.377 0.0115 1.377 0.0115 -0VN N1 C15 SINGLE n 1.408 0.0102 1.408 0.0102 -0VN C11 N1 SINGLE n 1.365 0.0151 1.365 0.0151 -0VN C11 N4 DOUBLE y 1.319 0.0100 1.319 0.0100 -0VN C5 H1 SINGLE n 1.082 0.0130 0.949 0.0200 -0VN C9 H2 SINGLE n 1.082 0.0130 0.940 0.0191 -0VN C10 H3 SINGLE n 1.082 0.0130 0.984 0.0200 -0VN N3 H4 SINGLE n 1.016 0.0100 0.877 0.0200 -0VN N1 H6 SINGLE n 1.016 0.0100 0.865 0.0100 -0VN C13 H7 SINGLE n 1.082 0.0130 0.943 0.0173 -0VN C14 H8 SINGLE n 1.082 0.0130 0.942 0.0183 -0VN C16 H9 SINGLE n 1.082 0.0130 0.942 0.0183 -0VN C17 H10 SINGLE n 1.082 0.0130 0.943 0.0173 -0VN C1 H11 SINGLE n 1.089 0.0100 0.973 0.0141 -0VN C1 H12 SINGLE n 1.089 0.0100 0.973 0.0141 -0VN C1 H13 SINGLE n 1.089 0.0100 0.973 0.0141 -0VN C2 H14 SINGLE n 1.089 0.0100 0.973 0.0141 -0VN C2 H15 SINGLE n 1.089 0.0100 0.973 0.0141 -0VN C2 H16 SINGLE n 1.089 0.0100 0.973 0.0141 -0VN C3 H17 SINGLE n 1.089 0.0100 0.973 0.0141 -0VN C3 H18 SINGLE n 1.089 0.0100 0.973 0.0141 -0VN C3 H19 SINGLE n 1.089 0.0100 0.973 0.0141 +0VN C7 N2 TRIPLE n 1.143 0.0104 1.143 0.0104 +0VN C4 C7 SINGLE n 1.437 0.0100 1.437 0.0100 +0VN C18 C3 SINGLE n 1.530 0.0187 1.530 0.0187 +0VN C4 C5 DOUBLE y 1.384 0.0100 1.384 0.0100 +0VN C5 C6 SINGLE y 1.384 0.0100 1.384 0.0100 +0VN C18 C1 SINGLE n 1.530 0.0187 1.530 0.0187 +0VN C4 C10 SINGLE y 1.402 0.0118 1.402 0.0118 +0VN C12 C18 SINGLE n 1.532 0.0100 1.532 0.0100 +0VN C18 C2 SINGLE n 1.530 0.0187 1.530 0.0187 +0VN C12 C13 DOUBLE y 1.392 0.0124 1.392 0.0124 +0VN C13 C14 SINGLE y 1.384 0.0100 1.384 0.0100 +0VN C6 N3 SINGLE y 1.384 0.0100 1.384 0.0100 +0VN C6 C8 DOUBLE y 1.397 0.0100 1.397 0.0100 +0VN N3 C11 SINGLE y 1.352 0.0100 1.352 0.0100 +0VN C12 C17 SINGLE y 1.392 0.0124 1.392 0.0124 +0VN C9 C10 DOUBLE y 1.367 0.0174 1.367 0.0174 +0VN C14 C15 DOUBLE y 1.377 0.0107 1.377 0.0107 +0VN C16 C17 DOUBLE y 1.384 0.0100 1.384 0.0100 +0VN C8 C9 SINGLE y 1.393 0.0100 1.393 0.0100 +0VN C8 N4 SINGLE y 1.394 0.0100 1.394 0.0100 +0VN C15 C16 SINGLE y 1.377 0.0107 1.377 0.0107 +0VN N1 C15 SINGLE n 1.410 0.0119 1.410 0.0119 +0VN C11 N1 SINGLE n 1.378 0.0172 1.378 0.0172 +0VN C11 N4 DOUBLE y 1.317 0.0100 1.317 0.0100 +0VN C5 H1 SINGLE n 1.085 0.0150 0.942 0.0197 +0VN C9 H2 SINGLE n 1.085 0.0150 0.949 0.0200 +0VN C10 H3 SINGLE n 1.085 0.0150 0.945 0.0200 +0VN N3 H4 SINGLE n 1.013 0.0120 0.869 0.0200 +0VN N1 H6 SINGLE n 1.013 0.0120 0.876 0.0200 +0VN C13 H7 SINGLE n 1.085 0.0150 0.944 0.0143 +0VN C14 H8 SINGLE n 1.085 0.0150 0.942 0.0183 +0VN C16 H9 SINGLE n 1.085 0.0150 0.942 0.0183 +0VN C17 H10 SINGLE n 1.085 0.0150 0.944 0.0143 +0VN C1 H11 SINGLE n 1.092 0.0100 0.972 0.0176 +0VN C1 H12 SINGLE n 1.092 0.0100 0.972 0.0176 +0VN C1 H13 SINGLE n 1.092 0.0100 0.972 0.0176 +0VN C2 H14 SINGLE n 1.092 0.0100 0.972 0.0176 +0VN C2 H15 SINGLE n 1.092 0.0100 0.972 0.0176 +0VN C2 H16 SINGLE n 1.092 0.0100 0.972 0.0176 +0VN C3 H17 SINGLE n 1.092 0.0100 0.972 0.0176 +0VN C3 H18 SINGLE n 1.092 0.0100 0.972 0.0176 +0VN C3 H19 SINGLE n 1.092 0.0100 0.972 0.0176 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -120,77 +166,78 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0VN C7 C4 C5 119.760 1.50 -0VN C7 C4 C10 119.813 1.50 -0VN C5 C4 C10 120.427 1.50 -0VN C4 C5 C6 118.940 1.50 -0VN C4 C5 H1 120.255 1.50 -0VN C6 C5 H1 120.805 1.50 -0VN C5 C6 N3 133.194 1.50 -0VN C5 C6 C8 121.700 1.50 -0VN N3 C6 C8 105.106 1.50 -0VN C6 C8 C9 120.016 1.50 -0VN C6 C8 N4 110.039 1.50 -0VN C9 C8 N4 129.945 1.50 -0VN C10 C9 C8 118.022 1.50 -0VN C10 C9 H2 121.138 1.50 -0VN C8 C9 H2 120.840 1.50 -0VN C4 C10 C9 120.895 1.50 -0VN C4 C10 H3 120.020 1.50 -0VN C9 C10 H3 119.085 1.50 -0VN C6 N3 C11 107.120 1.50 -0VN C6 N3 H4 128.365 2.11 -0VN C11 N3 H4 124.515 2.34 -0VN N3 C11 N1 125.185 1.50 -0VN N3 C11 N4 112.380 1.50 -0VN N1 C11 N4 122.435 3.00 -0VN C8 N4 C11 105.356 1.50 -0VN C15 N1 C11 125.904 1.68 -0VN C15 N1 H6 116.812 2.03 -0VN C11 N1 H6 117.284 1.87 -0VN N2 C7 C4 177.968 1.50 -0VN C18 C12 C13 121.606 1.50 -0VN C18 C12 C17 121.606 1.50 -0VN C13 C12 C17 116.788 1.50 -0VN C12 C13 C14 122.028 1.50 -0VN C12 C13 H7 118.927 1.50 -0VN C14 C13 H7 119.045 1.50 -0VN C13 C14 C15 120.245 1.50 -0VN C13 C14 H8 119.993 1.50 -0VN C15 C14 H8 119.762 1.50 -0VN C14 C15 C16 118.666 1.50 -0VN C14 C15 N1 120.667 2.55 -0VN C16 C15 N1 120.667 2.55 -0VN C17 C16 C15 120.245 1.50 -0VN C17 C16 H9 119.993 1.50 -0VN C15 C16 H9 119.762 1.50 -0VN C12 C17 C16 122.028 1.50 -0VN C12 C17 H10 118.927 1.50 -0VN C16 C17 H10 119.045 1.50 -0VN C3 C18 C1 108.339 1.50 -0VN C3 C18 C12 110.353 1.57 -0VN C3 C18 C2 108.339 1.50 -0VN C1 C18 C12 110.353 1.57 -0VN C1 C18 C2 108.339 1.50 -0VN C12 C18 C2 110.353 1.57 -0VN C18 C1 H11 109.561 1.50 -0VN C18 C1 H12 109.561 1.50 -0VN C18 C1 H13 109.561 1.50 -0VN H11 C1 H12 109.375 1.50 -0VN H11 C1 H13 109.375 1.50 -0VN H12 C1 H13 109.375 1.50 -0VN C18 C2 H14 109.561 1.50 -0VN C18 C2 H15 109.561 1.50 -0VN C18 C2 H16 109.561 1.50 -0VN H14 C2 H15 109.375 1.50 -0VN H14 C2 H16 109.375 1.50 -0VN H15 C2 H16 109.375 1.50 -0VN C18 C3 H17 109.561 1.50 -0VN C18 C3 H18 109.561 1.50 -0VN C18 C3 H19 109.561 1.50 -0VN H17 C3 H18 109.375 1.50 -0VN H17 C3 H19 109.375 1.50 -0VN H18 C3 H19 109.375 1.50 +0VN C7 C4 C5 119.045 1.50 +0VN C7 C4 C10 118.981 1.50 +0VN C5 C4 C10 121.974 1.50 +0VN C4 C5 C6 117.516 1.50 +0VN C4 C5 H1 121.676 1.50 +0VN C6 C5 H1 120.808 1.50 +0VN C5 C6 N3 133.471 1.50 +0VN C5 C6 C8 121.389 1.50 +0VN N3 C6 C8 105.140 1.50 +0VN C6 C8 C9 120.293 1.50 +0VN C6 C8 N4 110.142 1.50 +0VN C9 C8 N4 129.565 1.50 +0VN C10 C9 C8 117.877 1.50 +0VN C10 C9 H2 121.159 1.50 +0VN C8 C9 H2 120.964 1.50 +0VN C4 C10 C9 120.951 1.50 +0VN C4 C10 H3 119.825 1.50 +0VN C9 C10 H3 119.223 1.50 +0VN C6 N3 C11 106.773 1.50 +0VN C6 N3 H4 129.047 3.00 +0VN C11 N3 H4 124.180 3.00 +0VN N3 C11 N1 122.611 2.39 +0VN N3 C11 N4 113.803 1.50 +0VN N1 C11 N4 123.580 1.95 +0VN C8 N4 C11 104.142 1.50 +0VN C15 N1 C11 126.090 2.27 +0VN C15 N1 H6 116.382 1.50 +0VN C11 N1 H6 117.528 3.00 +0VN N2 C7 C4 180.000 3.00 +0VN C18 C12 C13 121.634 2.12 +0VN C18 C12 C17 121.634 2.12 +0VN C13 C12 C17 116.733 1.50 +0VN C12 C13 C14 121.957 1.50 +0VN C12 C13 H7 118.926 1.50 +0VN C14 C13 H7 119.117 1.50 +0VN C13 C14 C15 120.152 1.50 +0VN C13 C14 H8 119.996 1.50 +0VN C15 C14 H8 119.852 1.50 +0VN C14 C15 C16 119.048 1.50 +0VN C14 C15 N1 120.476 3.00 +0VN C16 C15 N1 120.476 3.00 +0VN C17 C16 C15 120.152 1.50 +0VN C17 C16 H9 119.996 1.50 +0VN C15 C16 H9 119.852 1.50 +0VN C12 C17 C16 121.957 1.50 +0VN C12 C17 H10 118.926 1.50 +0VN C16 C17 H10 119.117 1.50 +0VN C3 C18 C1 108.339 3.00 +0VN C3 C18 C12 110.363 2.98 +0VN C3 C18 C2 108.339 3.00 +0VN C1 C18 C12 110.363 2.98 +0VN C1 C18 C2 108.339 3.00 +0VN C12 C18 C2 110.363 2.98 +0VN C18 C1 H11 109.580 1.50 +0VN C18 C1 H12 109.580 1.50 +0VN C18 C1 H13 109.580 1.50 +0VN H11 C1 H12 109.326 1.62 +0VN H11 C1 H13 109.326 1.62 +0VN H12 C1 H13 109.326 1.62 +0VN C18 C2 H14 109.580 1.50 +0VN C18 C2 H15 109.580 1.50 +0VN C18 C2 H16 109.580 1.50 +0VN H14 C2 H15 109.326 1.62 +0VN H14 C2 H16 109.326 1.62 +0VN H15 C2 H16 109.326 1.62 +0VN C18 C3 H17 109.580 1.50 +0VN C18 C3 H18 109.580 1.50 +0VN C18 C3 H19 109.580 1.50 +0VN H17 C3 H18 109.326 1.62 +0VN H17 C3 H19 109.326 1.62 +0VN H18 C3 H19 109.326 1.62 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -201,29 +248,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0VN const_sp2_sp2_3 C7 C4 C5 C6 180.000 5.0 2 -0VN other_tor_1 N2 C7 C4 C5 90.000 10.0 1 -0VN const_54 C9 C10 C4 C7 180.000 10.0 2 -0VN const_35 C18 C12 C13 C14 180.000 10.0 2 -0VN const_59 C18 C12 C17 C16 180.000 10.0 2 -0VN sp2_sp3_2 C13 C12 C18 C3 -90.000 10.0 6 -0VN const_37 C12 C13 C14 C15 0.000 10.0 2 -0VN const_42 C13 C14 C15 N1 180.000 10.0 2 -0VN const_47 N1 C15 C16 C17 180.000 10.0 2 -0VN const_49 C15 C16 C17 C12 0.000 10.0 2 -0VN sp3_sp3_10 H11 C1 C18 C3 180.000 10.0 3 -0VN sp3_sp3_22 C3 C18 C2 H14 60.000 10.0 3 -0VN sp3_sp3_4 C1 C18 C3 H17 60.000 10.0 3 -0VN const_sp2_sp2_6 C4 C5 C6 N3 180.000 5.0 2 -0VN const_sp2_sp2_9 C5 C6 C8 C9 0.000 5.0 2 -0VN const_23 C5 C6 N3 C11 180.000 10.0 2 -0VN const_13 C6 C8 C9 C10 0.000 10.0 2 -0VN const_31 C6 C8 N4 C11 0.000 10.0 2 -0VN const_17 C4 C10 C9 C8 0.000 10.0 2 -0VN const_27 N1 C11 N3 C6 180.000 10.0 2 -0VN const_30 N1 C11 N4 C8 180.000 10.0 2 -0VN sp2_sp2_5 N3 C11 N1 C15 180.000 5.0 2 -0VN sp2_sp2_1 C14 C15 N1 C11 180.000 5.0 2 +0VN const_0 C7 C4 C5 C6 180.000 0.0 1 +0VN const_1 C9 C10 C4 C7 180.000 0.0 1 +0VN const_2 C18 C12 C13 C14 180.000 0.0 1 +0VN const_3 C18 C12 C17 C16 180.000 0.0 1 +0VN sp2_sp3_1 C13 C12 C18 C3 -90.000 20.0 6 +0VN const_4 C12 C13 C14 C15 0.000 0.0 1 +0VN const_5 C13 C14 C15 N1 180.000 0.0 1 +0VN const_6 N1 C15 C16 C17 180.000 0.0 1 +0VN const_7 C15 C16 C17 C12 0.000 0.0 1 +0VN sp3_sp3_1 H11 C1 C18 C3 180.000 10.0 3 +0VN sp3_sp3_2 C3 C18 C2 H14 60.000 10.0 3 +0VN sp3_sp3_3 C1 C18 C3 H17 60.000 10.0 3 +0VN const_8 C4 C5 C6 N3 180.000 0.0 1 +0VN const_9 C5 C6 C8 C9 0.000 0.0 1 +0VN const_10 C5 C6 N3 C11 180.000 0.0 1 +0VN const_11 C6 C8 C9 C10 0.000 0.0 1 +0VN const_12 C6 C8 N4 C11 0.000 0.0 1 +0VN const_13 C4 C10 C9 C8 0.000 0.0 1 +0VN const_14 N1 C11 N3 C6 180.000 0.0 1 +0VN const_15 N1 C11 N4 C8 180.000 0.0 1 +0VN sp2_sp2_1 N3 C11 N1 C15 180.000 5.0 2 +0VN sp2_sp2_2 C14 C15 N1 C11 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -232,62 +279,94 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -0VN chir_1 C18 C12 C3 C1 both +0VN chir_1 C18 C12 C3 C1 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0VN plan-1 C10 0.020 -0VN plan-1 C11 0.020 -0VN plan-1 C4 0.020 -0VN plan-1 C5 0.020 -0VN plan-1 C6 0.020 -0VN plan-1 C7 0.020 -0VN plan-1 C8 0.020 -0VN plan-1 C9 0.020 -0VN plan-1 H1 0.020 -0VN plan-1 H2 0.020 -0VN plan-1 H3 0.020 -0VN plan-1 H4 0.020 -0VN plan-1 N1 0.020 -0VN plan-1 N3 0.020 -0VN plan-1 N4 0.020 -0VN plan-2 C12 0.020 -0VN plan-2 C13 0.020 -0VN plan-2 C14 0.020 -0VN plan-2 C15 0.020 -0VN plan-2 C16 0.020 -0VN plan-2 C17 0.020 -0VN plan-2 C18 0.020 -0VN plan-2 H10 0.020 -0VN plan-2 H7 0.020 -0VN plan-2 H8 0.020 -0VN plan-2 H9 0.020 -0VN plan-2 N1 0.020 -0VN plan-3 C11 0.020 -0VN plan-3 C15 0.020 -0VN plan-3 H6 0.020 -0VN plan-3 N1 0.020 +0VN plan-1 C10 0.020 +0VN plan-1 C4 0.020 +0VN plan-1 C5 0.020 +0VN plan-1 C6 0.020 +0VN plan-1 C7 0.020 +0VN plan-1 C8 0.020 +0VN plan-1 C9 0.020 +0VN plan-1 H1 0.020 +0VN plan-1 H2 0.020 +0VN plan-1 H3 0.020 +0VN plan-1 N3 0.020 +0VN plan-1 N4 0.020 +0VN plan-2 C12 0.020 +0VN plan-2 C13 0.020 +0VN plan-2 C14 0.020 +0VN plan-2 C15 0.020 +0VN plan-2 C16 0.020 +0VN plan-2 C17 0.020 +0VN plan-2 C18 0.020 +0VN plan-2 H10 0.020 +0VN plan-2 H7 0.020 +0VN plan-2 H8 0.020 +0VN plan-2 H9 0.020 +0VN plan-2 N1 0.020 +0VN plan-3 C11 0.020 +0VN plan-3 C5 0.020 +0VN plan-3 C6 0.020 +0VN plan-3 C8 0.020 +0VN plan-3 C9 0.020 +0VN plan-3 H4 0.020 +0VN plan-3 N1 0.020 +0VN plan-3 N3 0.020 +0VN plan-3 N4 0.020 +0VN plan-4 C11 0.020 +0VN plan-4 C15 0.020 +0VN plan-4 H6 0.020 +0VN plan-4 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0VN ring-1 C4 YES +0VN ring-1 C5 YES +0VN ring-1 C6 YES +0VN ring-1 C8 YES +0VN ring-1 C9 YES +0VN ring-1 C10 YES +0VN ring-2 C12 YES +0VN ring-2 C13 YES +0VN ring-2 C14 YES +0VN ring-2 C15 YES +0VN ring-2 C16 YES +0VN ring-2 C17 YES +0VN ring-3 C6 YES +0VN ring-3 C8 YES +0VN ring-3 N3 YES +0VN ring-3 C11 YES +0VN ring-3 N4 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0VN SMILES ACDLabs 12.01 N#Cc2ccc3nc(Nc1ccc(cc1)C(C)(C)C)nc3c2 -0VN InChI InChI 1.03 InChI=1S/C18H18N4/c1-18(2,3)13-5-7-14(8-6-13)20-17-21-15-9-4-12(11-19)10-16(15)22-17/h4-10H,1-3H3,(H2,20,21,22) -0VN InChIKey InChI 1.03 BQPYYTDDPDJCGA-UHFFFAOYSA-N -0VN SMILES_CANONICAL CACTVS 3.370 CC(C)(C)c1ccc(Nc2[nH]c3cc(ccc3n2)C#N)cc1 -0VN SMILES CACTVS 3.370 CC(C)(C)c1ccc(Nc2[nH]c3cc(ccc3n2)C#N)cc1 -0VN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CC(C)(C)c1ccc(cc1)Nc2[nH]c3cc(ccc3n2)C#N -0VN SMILES "OpenEye OEToolkits" 1.7.6 CC(C)(C)c1ccc(cc1)Nc2[nH]c3cc(ccc3n2)C#N +0VN SMILES ACDLabs 12.01 "N#Cc2ccc3nc(Nc1ccc(cc1)C(C)(C)C)nc3c2" +0VN InChI InChI 1.03 "InChI=1S/C18H18N4/c1-18(2,3)13-5-7-14(8-6-13)20-17-21-15-9-4-12(11-19)10-16(15)22-17/h4-10H,1-3H3,(H2,20,21,22)" +0VN InChIKey InChI 1.03 BQPYYTDDPDJCGA-UHFFFAOYSA-N +0VN SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)c1ccc(Nc2[nH]c3cc(ccc3n2)C#N)cc1" +0VN SMILES CACTVS 3.370 "CC(C)(C)c1ccc(Nc2[nH]c3cc(ccc3n2)C#N)cc1" +0VN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1ccc(cc1)Nc2[nH]c3cc(ccc3n2)C#N" +0VN SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1ccc(cc1)Nc2[nH]c3cc(ccc3n2)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0VN acedrg 243 "dictionary generator" -0VN acedrg_database 11 "data source" -0VN rdkit 2017.03.2 "Chemoinformatics tool" -0VN refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0VN acedrg 326 "dictionary generator" +0VN acedrg_database 12 "data source" +0VN rdkit 2023.03.3 "Chemoinformatics tool" +0VN servalcat 0.4.120 'optimization tool' diff --git a/0/0WB.cif b/0/0WB.cif index 7dbc35fd7..26c08ca3f 100644 --- a/0/0WB.cif +++ b/0/0WB.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,95 +7,134 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0WB 0WB 3-{2-[(5-fluoro-2-hydroxyphenyl)amino]-1,3-thiazol-4-yl}benzonitrile NON-POLYMER 32 22 . -# +0WB 0WB "3-{2-[(5-fluoro-2-hydroxyphenyl)amino]-1,3-thiazol-4-yl}benzonitrile" NON-POLYMER 32 22 . + data_comp_0WB -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0WB C7 C CR16 0 15.483 9.584 5.746 -0WB C2 C CR6 0 17.438 10.828 6.486 -0WB C10 C CR5 0 15.871 11.664 3.410 -0WB C4 C CR16 0 16.182 9.486 8.058 -0WB O1 O OH1 0 18.494 11.672 6.232 -0WB C3 C CR16 0 17.241 10.338 7.781 -0WB C5 C CR6 0 15.336 9.134 7.039 -0WB F6 F F 0 14.299 8.300 7.310 -0WB C8 C CR6 0 16.549 10.446 5.464 -0WB N9 N NH1 0 16.757 10.942 4.169 -0WB N11 N NRD5 0 14.532 11.827 3.631 -0WB C12 C CR5 0 13.938 12.635 2.650 -0WB C13 C CR15 0 14.838 13.068 1.691 -0WB S14 S S2 0 16.356 12.478 2.035 -0WB C15 C CR6 0 12.495 12.898 2.759 -0WB C16 C CR16 0 11.903 13.148 3.998 -0WB C17 C CR6 0 10.532 13.397 4.093 -0WB C18 C CR16 0 9.748 13.401 2.945 -0WB C19 C CR16 0 10.332 13.156 1.719 -0WB C20 C CR16 0 11.692 12.907 1.620 -0WB C21 C CSP 0 9.935 13.652 5.381 -0WB N22 N NSP 0 9.485 13.859 6.419 -0WB H1 H H 0 14.892 9.330 5.075 -0WB H2 H H 0 16.048 9.155 8.930 -0WB H3 H H 0 19.234 11.577 6.662 -0WB H4 H H 0 17.827 10.589 8.459 -0WB H5 H H 0 17.543 10.770 3.802 -0WB H6 H H 0 14.673 13.614 0.942 -0WB H7 H H 0 12.426 13.147 4.769 -0WB H8 H H 0 8.823 13.568 3.000 -0WB H9 H H 0 9.800 13.157 0.938 -0WB H10 H H 0 12.077 12.741 0.778 +0WB C7 C7 C CR16 0 -2.519 -0.359 1.298 +0WB C2 C2 C CR6 0 -4.189 -1.284 -0.177 +0WB C10 C10 C CR5 0 -1.069 0.300 -1.443 +0WB C4 C4 C CR16 0 -4.432 -1.510 2.209 +0WB O1 O1 O OH1 0 -4.600 -1.480 -1.456 +0WB C3 C3 C CR16 0 -4.902 -1.742 0.930 +0WB C5 C5 C CR6 0 -3.261 -0.825 2.357 +0WB F6 F6 F F 0 -2.794 -0.594 3.612 +0WB C8 C8 C CR6 0 -2.994 -0.571 -0.000 +0WB N9 N9 N NH1 0 -2.324 -0.154 -1.192 +0WB N11 N11 N N20 0 -0.064 0.267 -0.605 +0WB C12 C12 C CR5 0 1.111 0.789 -1.155 +0WB C13 C13 C CR15 0 0.989 1.183 -2.450 +0WB S14 S14 S S2 0 -0.613 0.930 -3.003 +0WB C15 C15 C CR6 0 2.332 0.825 -0.311 +0WB C16 C16 C CR16 0 3.573 1.177 -0.839 +0WB C17 C17 C CR6 0 4.716 1.202 -0.048 +0WB C18 C18 C CR16 0 4.635 0.863 1.297 +0WB C19 C19 C CR16 0 3.413 0.505 1.830 +0WB C20 C20 C CR16 0 2.277 0.479 1.040 +0WB C21 C21 C CSP 0 5.984 1.579 -0.624 +0WB N22 N22 N NSP 0 6.989 1.876 -1.080 +0WB H1 H1 H H 0 -1.731 0.111 1.440 +0WB H2 H2 H H 0 -4.909 -1.818 2.960 +0WB H3 H3 H H 0 -5.335 -1.923 -1.509 +0WB H4 H4 H H 0 -5.700 -2.208 0.804 +0WB H5 H5 H H 0 -2.818 -0.193 -1.902 +0WB H6 H6 H H 0 1.674 1.551 -2.970 +0WB H7 H7 H H 0 3.642 1.408 -1.743 +0WB H8 H8 H H 0 5.404 0.876 1.842 +0WB H9 H9 H H 0 3.351 0.272 2.747 +0WB H10 H10 H H 0 1.457 0.235 1.429 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0WB C7 C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +0WB C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(OH){1|C<3>,2|H<1>} +0WB C10 C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){1|C<3>,1|H<1>} +0WB C4 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +0WB O1 O(C[6a]C[6a]2)(H) +0WB C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|F<1>,1|N<3>} +0WB C5 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|H<1>,1|N<3>} +0WB F6 F(C[6a]C[6a]2) +0WB C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NC[5a]H){1|C<3>,1|F<1>,1|H<1>} +0WB N9 N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H) +0WB N11 N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>} +0WB C12 C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>} +0WB C13 C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<3>,2|C<3>} +0WB S14 S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>} +0WB C15 C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|C<2>,1|S<2>,2|C<3>,2|H<1>} +0WB C16 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|H<1>} +0WB C17 C[6a](C[6a]C[6a]H)2(CN){1|H<1>,2|C<3>} +0WB C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +0WB C19 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|C<3>} +0WB C20 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +0WB C21 C(C[6a]C[6a]2)(N) +0WB N22 N(CC[6a]) +0WB H1 H(C[6a]C[6a]2) +0WB H2 H(C[6a]C[6a]2) +0WB H3 H(OC[6a]) +0WB H4 H(C[6a]C[6a]2) +0WB H5 H(NC[5a]C[6a]) +0WB H6 H(C[5a]C[5a]S[5a]) +0WB H7 H(C[6a]C[6a]2) +0WB H8 H(C[6a]C[6a]2) +0WB H9 H(C[6a]C[6a]2) +0WB H10 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0WB C19 C20 DOUBLE y 1.383 0.0100 1.383 0.0100 -0WB C15 C20 SINGLE y 1.391 0.0100 1.391 0.0100 -0WB C18 C19 SINGLE y 1.377 0.0100 1.377 0.0100 -0WB C13 S14 SINGLE y 1.695 0.0200 1.695 0.0200 -0WB C12 C13 DOUBLE y 1.371 0.0200 1.371 0.0200 -0WB C10 S14 SINGLE y 1.695 0.0200 1.695 0.0200 -0WB C12 C15 SINGLE n 1.469 0.0100 1.469 0.0100 -0WB C15 C16 DOUBLE y 1.391 0.0100 1.391 0.0100 -0WB C17 C18 DOUBLE y 1.386 0.0100 1.386 0.0100 -0WB N11 C12 SINGLE y 1.391 0.0109 1.391 0.0109 -0WB C10 N11 DOUBLE y 1.354 0.0165 1.354 0.0165 -0WB C10 N9 SINGLE n 1.367 0.0190 1.367 0.0190 -0WB C16 C17 SINGLE y 1.392 0.0100 1.392 0.0100 -0WB C17 C21 SINGLE n 1.443 0.0100 1.443 0.0100 -0WB C8 N9 SINGLE n 1.397 0.0200 1.397 0.0200 -0WB C21 N22 TRIPLE n 1.149 0.0200 1.149 0.0200 -0WB C7 C8 DOUBLE y 1.395 0.0130 1.395 0.0130 -0WB C2 C8 SINGLE y 1.400 0.0127 1.400 0.0127 -0WB C2 O1 SINGLE n 1.374 0.0155 1.374 0.0155 -0WB C7 C5 SINGLE y 1.374 0.0100 1.374 0.0100 -0WB C2 C3 DOUBLE y 1.392 0.0109 1.392 0.0109 -0WB C5 F6 SINGLE n 1.358 0.0100 1.358 0.0100 -0WB C4 C5 DOUBLE y 1.367 0.0111 1.367 0.0111 -0WB C4 C3 SINGLE y 1.383 0.0100 1.383 0.0100 -0WB C7 H1 SINGLE n 1.082 0.0130 0.930 0.0100 -0WB C4 H2 SINGLE n 1.082 0.0130 0.942 0.0131 -0WB O1 H3 SINGLE n 0.966 0.0059 0.861 0.0200 -0WB C3 H4 SINGLE n 1.082 0.0130 0.930 0.0100 -0WB N9 H5 SINGLE n 1.016 0.0100 0.884 0.0200 -0WB C13 H6 SINGLE n 1.082 0.0130 0.942 0.0200 -0WB C16 H7 SINGLE n 1.082 0.0130 0.932 0.0100 -0WB C18 H8 SINGLE n 1.082 0.0130 0.941 0.0168 -0WB C19 H9 SINGLE n 1.082 0.0130 0.945 0.0124 -0WB C20 H10 SINGLE n 1.082 0.0130 0.940 0.0143 +0WB C19 C20 DOUBLE y 1.384 0.0100 1.384 0.0100 +0WB C15 C20 SINGLE y 1.392 0.0100 1.392 0.0100 +0WB C18 C19 SINGLE y 1.382 0.0121 1.382 0.0121 +0WB C13 S14 SINGLE y 1.718 0.0100 1.718 0.0100 +0WB C12 C13 DOUBLE y 1.354 0.0100 1.354 0.0100 +0WB C10 S14 SINGLE y 1.746 0.0100 1.746 0.0100 +0WB C12 C15 SINGLE n 1.474 0.0100 1.474 0.0100 +0WB C15 C16 DOUBLE y 1.389 0.0100 1.389 0.0100 +0WB C17 C18 DOUBLE y 1.390 0.0127 1.390 0.0127 +0WB N11 C12 SINGLE y 1.391 0.0100 1.391 0.0100 +0WB C10 N11 DOUBLE y 1.306 0.0100 1.306 0.0100 +0WB C10 N9 SINGLE n 1.354 0.0100 1.354 0.0100 +0WB C16 C17 SINGLE y 1.390 0.0100 1.390 0.0100 +0WB C17 C21 SINGLE n 1.443 0.0100 1.443 0.0100 +0WB C8 N9 SINGLE n 1.422 0.0108 1.422 0.0108 +0WB C21 N22 TRIPLE n 1.143 0.0104 1.143 0.0104 +0WB C7 C8 DOUBLE y 1.395 0.0116 1.395 0.0116 +0WB C2 C8 SINGLE y 1.400 0.0111 1.400 0.0111 +0WB C2 O1 SINGLE n 1.355 0.0104 1.355 0.0104 +0WB C7 C5 SINGLE y 1.375 0.0100 1.375 0.0100 +0WB C2 C3 DOUBLE y 1.391 0.0100 1.391 0.0100 +0WB C5 F6 SINGLE n 1.359 0.0117 1.359 0.0117 +0WB C4 C5 DOUBLE y 1.368 0.0119 1.368 0.0119 +0WB C4 C3 SINGLE y 1.383 0.0100 1.383 0.0100 +0WB C7 H1 SINGLE n 1.085 0.0150 0.930 0.0100 +0WB C4 H2 SINGLE n 1.085 0.0150 0.941 0.0128 +0WB O1 H3 SINGLE n 0.966 0.0059 0.858 0.0200 +0WB C3 H4 SINGLE n 1.085 0.0150 0.933 0.0100 +0WB N9 H5 SINGLE n 1.013 0.0120 0.864 0.0200 +0WB C13 H6 SINGLE n 1.085 0.0150 0.935 0.0101 +0WB C16 H7 SINGLE n 1.085 0.0150 0.937 0.0100 +0WB C18 H8 SINGLE n 1.085 0.0150 0.943 0.0163 +0WB C19 H9 SINGLE n 1.085 0.0150 0.948 0.0134 +0WB C20 H10 SINGLE n 1.085 0.0150 0.941 0.0141 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -104,58 +142,59 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0WB C8 C7 C5 118.507 1.50 -0WB C8 C7 H1 120.296 1.50 -0WB C5 C7 H1 121.197 1.50 -0WB C8 C2 O1 120.518 3.00 -0WB C8 C2 C3 118.963 1.50 -0WB O1 C2 C3 120.518 3.00 -0WB S14 C10 N11 108.623 3.00 -0WB S14 C10 N9 122.688 3.00 -0WB N11 C10 N9 128.689 3.00 -0WB C5 C4 C3 118.515 1.50 -0WB C5 C4 H2 120.816 1.50 -0WB C3 C4 H2 120.666 1.50 -0WB C2 O1 H3 120.000 3.00 -0WB C2 C3 C4 119.875 1.50 -0WB C2 C3 H4 119.748 1.50 -0WB C4 C3 H4 120.377 1.50 -0WB C7 C5 F6 117.835 1.50 -0WB C7 C5 C4 123.706 1.50 -0WB F6 C5 C4 118.459 1.50 -0WB N9 C8 C7 121.538 2.40 -0WB N9 C8 C2 118.026 2.76 -0WB C7 C8 C2 120.437 1.59 -0WB C10 N9 C8 126.633 3.00 -0WB C10 N9 H5 116.554 2.70 -0WB C8 N9 H5 116.813 2.03 -0WB C12 N11 C10 105.585 1.50 -0WB C13 C12 C15 132.812 2.57 -0WB C13 C12 N11 108.547 1.50 -0WB C15 C12 N11 118.641 1.50 -0WB S14 C13 C12 108.623 3.00 -0WB S14 C13 H6 122.728 3.00 -0WB C12 C13 H6 128.649 2.15 -0WB C13 S14 C10 108.623 3.00 -0WB C20 C15 C12 120.526 1.50 -0WB C20 C15 C16 118.947 1.50 -0WB C12 C15 C16 120.526 1.50 -0WB C15 C16 C17 120.381 1.50 -0WB C15 C16 H7 119.732 1.50 -0WB C17 C16 H7 119.887 1.50 -0WB C18 C17 C16 119.583 1.50 -0WB C18 C17 C21 120.284 1.50 -0WB C16 C17 C21 120.133 1.50 -0WB C19 C18 C17 119.405 1.50 -0WB C19 C18 H8 120.057 1.50 -0WB C17 C18 H8 120.537 1.50 -0WB C20 C19 C18 120.824 1.50 -0WB C20 C19 H9 119.533 1.50 -0WB C18 C19 H9 119.643 1.50 -0WB C19 C20 C15 120.859 1.50 -0WB C19 C20 H10 119.647 1.50 -0WB C15 C20 H10 119.493 1.50 -0WB C17 C21 N22 177.968 1.50 +0WB C8 C7 C5 118.689 1.50 +0WB C8 C7 H1 120.210 1.50 +0WB C5 C7 H1 121.101 1.50 +0WB C8 C2 O1 119.739 3.00 +0WB C8 C2 C3 119.003 2.05 +0WB O1 C2 C3 121.258 3.00 +0WB S14 C10 N11 112.887 1.50 +0WB S14 C10 N9 122.410 1.79 +0WB N11 C10 N9 124.702 3.00 +0WB C5 C4 C3 118.534 1.50 +0WB C5 C4 H2 120.777 1.50 +0WB C3 C4 H2 120.689 1.50 +0WB C2 O1 H3 109.406 3.00 +0WB C2 C3 C4 119.901 1.50 +0WB C2 C3 H4 119.835 1.50 +0WB C4 C3 H4 120.264 1.50 +0WB C7 C5 F6 117.844 1.50 +0WB C7 C5 C4 123.623 1.50 +0WB F6 C5 C4 118.533 1.50 +0WB N9 C8 C7 121.099 3.00 +0WB N9 C8 C2 118.650 3.00 +0WB C7 C8 C2 120.250 2.95 +0WB C10 N9 C8 127.602 3.00 +0WB C10 N9 H5 116.546 3.00 +0WB C8 N9 H5 115.852 3.00 +0WB C12 N11 C10 109.123 1.50 +0WB C13 C12 C15 126.647 1.50 +0WB C13 C12 N11 114.260 1.50 +0WB C15 C12 N11 119.093 1.50 +0WB S14 C13 C12 110.707 1.50 +0WB S14 C13 H6 124.528 1.50 +0WB C12 C13 H6 124.765 1.50 +0WB C13 S14 C10 93.022 1.50 +0WB C20 C15 C12 120.557 1.50 +0WB C20 C15 C16 119.093 1.50 +0WB C12 C15 C16 120.351 1.59 +0WB C15 C16 C17 121.008 1.50 +0WB C15 C16 H7 119.339 1.50 +0WB C17 C16 H7 119.653 1.50 +0WB C18 C17 C16 119.469 1.50 +0WB C18 C17 C21 120.338 1.50 +0WB C16 C17 C21 120.194 1.50 +0WB C19 C18 C17 119.138 1.50 +0WB C19 C18 H8 120.217 1.50 +0WB C17 C18 H8 120.646 1.50 +0WB C20 C19 C18 120.559 1.50 +0WB C20 C19 H9 119.677 1.50 +0WB C18 C19 H9 119.764 1.50 +0WB C19 C20 C15 120.734 1.50 +0WB C19 C20 H10 119.702 1.50 +0WB C15 C20 H10 119.564 1.50 +0WB C17 C21 N22 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -166,88 +205,113 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0WB const_59 F6 C5 C7 C8 180.000 10.0 2 -0WB const_32 C5 C7 C8 N9 180.000 10.0 2 -0WB const_sp2_sp2_9 C13 C12 N11 C10 0.000 5.0 2 -0WB const_sp2_sp2_7 C15 C12 C13 S14 180.000 5.0 2 -0WB sp2_sp2_1 C13 C12 C15 C20 180.000 5.0 2 -0WB const_sp2_sp2_3 C12 C13 S14 C10 0.000 5.0 2 -0WB const_51 C20 C15 C16 C17 0.000 10.0 2 -0WB const_13 C12 C15 C20 C19 180.000 10.0 2 -0WB const_28 C15 C16 C17 C21 180.000 10.0 2 -0WB const_25 C21 C17 C18 C19 180.000 10.0 2 -0WB other_tor_1 N22 C21 C17 C18 90.000 10.0 1 -0WB const_19 C17 C18 C19 C20 0.000 10.0 2 -0WB const_15 C18 C19 C20 C15 0.000 10.0 2 -0WB sp2_sp2_13 C8 C2 O1 H3 180.000 5.0 2 -0WB const_41 O1 C2 C3 C4 180.000 10.0 2 -0WB const_38 O1 C2 C8 N9 0.000 10.0 2 -0WB const_56 N9 C10 N11 C12 180.000 10.0 2 -0WB const_sp2_sp2_2 N9 C10 S14 C13 180.000 5.0 2 -0WB sp2_sp2_5 S14 C10 N9 C8 180.000 5.0 2 -0WB const_43 C2 C3 C4 C5 0.000 10.0 2 -0WB const_48 C3 C4 C5 F6 180.000 10.0 2 -0WB sp2_sp2_9 C7 C8 N9 C10 180.000 5.0 2 +0WB const_0 F6 C5 C7 C8 180.000 0.0 1 +0WB const_1 C5 C7 C8 N9 180.000 0.0 1 +0WB const_2 C13 C12 N11 C10 0.000 0.0 1 +0WB const_3 C15 C12 C13 S14 180.000 0.0 1 +0WB sp2_sp2_1 C13 C12 C15 C20 180.000 5.0 2 +0WB const_4 C12 C13 S14 C10 0.000 0.0 1 +0WB const_5 C20 C15 C16 C17 0.000 0.0 1 +0WB const_6 C12 C15 C20 C19 180.000 0.0 1 +0WB const_7 C15 C16 C17 C21 180.000 0.0 1 +0WB const_8 C21 C17 C18 C19 180.000 0.0 1 +0WB const_9 C17 C18 C19 C20 0.000 0.0 1 +0WB const_10 C18 C19 C20 C15 0.000 0.0 1 +0WB sp2_sp2_2 C8 C2 O1 H3 180.000 5.0 2 +0WB const_11 O1 C2 C3 C4 180.000 0.0 1 +0WB const_12 O1 C2 C8 N9 0.000 0.0 1 +0WB const_13 N9 C10 N11 C12 180.000 0.0 1 +0WB const_14 N9 C10 S14 C13 180.000 0.0 1 +0WB sp2_sp2_3 S14 C10 N9 C8 180.000 5.0 2 +0WB const_15 C2 C3 C4 C5 0.000 0.0 1 +0WB const_16 C3 C4 C5 F6 180.000 0.0 1 +0WB sp2_sp2_4 C7 C8 N9 C10 180.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0WB plan-1 C2 0.020 -0WB plan-1 C3 0.020 -0WB plan-1 C4 0.020 -0WB plan-1 C5 0.020 -0WB plan-1 C7 0.020 -0WB plan-1 C8 0.020 -0WB plan-1 F6 0.020 -0WB plan-1 H1 0.020 -0WB plan-1 H2 0.020 -0WB plan-1 H4 0.020 -0WB plan-1 N9 0.020 -0WB plan-1 O1 0.020 -0WB plan-2 C10 0.020 -0WB plan-2 C12 0.020 -0WB plan-2 C13 0.020 -0WB plan-2 C15 0.020 -0WB plan-2 H6 0.020 -0WB plan-2 N11 0.020 -0WB plan-2 N9 0.020 -0WB plan-2 S14 0.020 -0WB plan-3 C12 0.020 -0WB plan-3 C15 0.020 -0WB plan-3 C16 0.020 -0WB plan-3 C17 0.020 -0WB plan-3 C18 0.020 -0WB plan-3 C19 0.020 -0WB plan-3 C20 0.020 -0WB plan-3 C21 0.020 -0WB plan-3 H10 0.020 -0WB plan-3 H7 0.020 -0WB plan-3 H8 0.020 -0WB plan-3 H9 0.020 -0WB plan-4 C10 0.020 -0WB plan-4 C8 0.020 -0WB plan-4 H5 0.020 -0WB plan-4 N9 0.020 +0WB plan-1 C2 0.020 +0WB plan-1 C3 0.020 +0WB plan-1 C4 0.020 +0WB plan-1 C5 0.020 +0WB plan-1 C7 0.020 +0WB plan-1 C8 0.020 +0WB plan-1 F6 0.020 +0WB plan-1 H1 0.020 +0WB plan-1 H2 0.020 +0WB plan-1 H4 0.020 +0WB plan-1 N9 0.020 +0WB plan-1 O1 0.020 +0WB plan-2 C10 0.020 +0WB plan-2 C12 0.020 +0WB plan-2 C13 0.020 +0WB plan-2 C15 0.020 +0WB plan-2 H6 0.020 +0WB plan-2 N11 0.020 +0WB plan-2 N9 0.020 +0WB plan-2 S14 0.020 +0WB plan-3 C12 0.020 +0WB plan-3 C15 0.020 +0WB plan-3 C16 0.020 +0WB plan-3 C17 0.020 +0WB plan-3 C18 0.020 +0WB plan-3 C19 0.020 +0WB plan-3 C20 0.020 +0WB plan-3 C21 0.020 +0WB plan-3 H10 0.020 +0WB plan-3 H7 0.020 +0WB plan-3 H8 0.020 +0WB plan-3 H9 0.020 +0WB plan-4 C10 0.020 +0WB plan-4 C8 0.020 +0WB plan-4 H5 0.020 +0WB plan-4 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0WB ring-1 C7 YES +0WB ring-1 C2 YES +0WB ring-1 C4 YES +0WB ring-1 C3 YES +0WB ring-1 C5 YES +0WB ring-1 C8 YES +0WB ring-2 C10 YES +0WB ring-2 N11 YES +0WB ring-2 C12 YES +0WB ring-2 C13 YES +0WB ring-2 S14 YES +0WB ring-3 C15 YES +0WB ring-3 C16 YES +0WB ring-3 C17 YES +0WB ring-3 C18 YES +0WB ring-3 C19 YES +0WB ring-3 C20 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0WB SMILES ACDLabs 12.01 N#Cc3cccc(c1nc(sc1)Nc2c(O)ccc(F)c2)c3 -0WB InChI InChI 1.03 InChI=1S/C16H10FN3OS/c17-12-4-5-15(21)13(7-12)19-16-20-14(9-22-16)11-3-1-2-10(6-11)8-18/h1-7,9,21H,(H,19,20) -0WB InChIKey InChI 1.03 WLSORBAAVBPTGJ-UHFFFAOYSA-N -0WB SMILES_CANONICAL CACTVS 3.370 Oc1ccc(F)cc1Nc2scc(n2)c3cccc(c3)C#N -0WB SMILES CACTVS 3.370 Oc1ccc(F)cc1Nc2scc(n2)c3cccc(c3)C#N -0WB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(cc(c1)c2csc(n2)Nc3cc(ccc3O)F)C#N -0WB SMILES "OpenEye OEToolkits" 1.7.6 c1cc(cc(c1)c2csc(n2)Nc3cc(ccc3O)F)C#N +0WB SMILES ACDLabs 12.01 "N#Cc3cccc(c1nc(sc1)Nc2c(O)ccc(F)c2)c3" +0WB InChI InChI 1.03 "InChI=1S/C16H10FN3OS/c17-12-4-5-15(21)13(7-12)19-16-20-14(9-22-16)11-3-1-2-10(6-11)8-18/h1-7,9,21H,(H,19,20)" +0WB InChIKey InChI 1.03 WLSORBAAVBPTGJ-UHFFFAOYSA-N +0WB SMILES_CANONICAL CACTVS 3.370 "Oc1ccc(F)cc1Nc2scc(n2)c3cccc(c3)C#N" +0WB SMILES CACTVS 3.370 "Oc1ccc(F)cc1Nc2scc(n2)c3cccc(c3)C#N" +0WB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)c2csc(n2)Nc3cc(ccc3O)F)C#N" +0WB SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)c2csc(n2)Nc3cc(ccc3O)F)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0WB acedrg 243 "dictionary generator" -0WB acedrg_database 11 "data source" -0WB rdkit 2017.03.2 "Chemoinformatics tool" -0WB refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0WB acedrg 326 "dictionary generator" +0WB acedrg_database 12 "data source" +0WB rdkit 2023.03.3 "Chemoinformatics tool" +0WB servalcat 0.4.120 'optimization tool' diff --git a/0/0WC.cif b/0/0WC.cif index abcd70293..7120f9b6a 100644 --- a/0/0WC.cif +++ b/0/0WC.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,118 +7,168 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0WC 0WC (2R)-4-[1-(2-amino-5-chloropyrimidin-4-yl)-2,3-dihydro-1H-indol-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol NON-POLYMER 43 27 . -# +0WC 0WC "(2R)-4-[1-(2-amino-5-chloropyrimidin-4-yl)-2,3-dihydro-1H-indol-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol" NON-POLYMER 43 27 . + data_comp_0WC -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0WC C4 C CSP 0 27.311 56.780 2.934 -0WC C5 C CSP 0 27.996 55.901 3.365 -0WC C6 C CR6 0 28.848 54.897 3.945 -0WC C7 C CR16 0 29.987 54.440 3.255 -0WC C8 C CR16 0 30.819 53.457 3.828 -0WC C10 C CH2 0 31.208 51.910 5.903 -0WC N12 N NT 0 29.244 52.755 7.009 -0WC C13 C CR56 0 29.378 53.403 5.753 -0WC C15 C CR6 0 28.559 53.314 8.127 -0WC C17 C CR6 0 28.119 55.150 9.460 -0WC C20 C CR16 0 27.078 53.162 9.988 -0WC C21 C CR6 0 27.703 52.544 8.921 -0WC C26 C CR15 0 25.318 60.283 5.367 -0WC C1 C CH3 0 27.276 58.738 1.471 -0WC C2 C CT 0 26.460 57.888 2.452 -0WC O3 O OH1 0 25.364 57.370 1.684 -0WC C9 C CR56 0 30.503 52.947 5.081 -0WC C11 C CH2 0 30.415 51.884 7.224 -0WC C14 C CR16 0 28.542 54.373 5.203 -0WC N16 N NRD6 0 28.763 54.611 8.407 -0WC N18 N NH2 0 28.328 56.442 9.724 -0WC N19 N NRD6 0 27.275 54.459 10.268 -0WC CL CL CL 0 27.433 50.864 8.573 -0WC C23 C CR5 0 25.924 58.678 3.594 -0WC N24 N NRD5 0 24.973 58.204 4.428 -0WC C25 C CR15 0 24.609 59.088 5.435 -0WC S27 S S2 0 26.371 60.220 4.077 -0WC H1 H H 0 30.201 54.794 2.392 -0WC H2 H H 0 31.584 53.147 3.368 -0WC H3 H H 0 31.189 51.034 5.462 -0WC H4 H H 0 32.145 52.156 6.058 -0WC H5 H H 0 26.494 52.667 10.540 -0WC H6 H H 0 25.257 61.036 5.930 -0WC H7 H H 0 28.121 58.989 1.884 -0WC H8 H H 0 26.777 59.540 1.237 -0WC H9 H H 0 27.452 58.223 0.664 -0WC H10 H H 0 25.649 56.786 1.135 -0WC H11 H H 0 30.970 52.224 7.970 -0WC H12 H H 0 30.128 50.961 7.439 -0WC H13 H H 0 27.782 54.676 5.672 -0WC H14 H H 0 28.043 56.788 10.480 -0WC H15 H H 0 28.749 56.947 9.141 -0WC H16 H H 0 23.956 58.890 6.084 +0WC C4 C4 C CSP 0 2.690 -1.191 1.067 +0WC C5 C5 C CSP 0 1.558 -1.501 0.841 +0WC C6 C6 C CR6 0 0.188 -1.848 0.571 +0WC C7 C7 C CR16 0 -0.317 -3.087 0.978 +0WC C8 C8 C CR16 0 -1.633 -3.433 0.727 +0WC C10 C10 C CH2 0 -3.904 -2.651 -0.327 +0WC N12 N12 N NH0 0 -2.970 -0.559 -0.997 +0WC C13 C13 C CR56 0 -1.960 -1.294 -0.324 +0WC C15 C15 C CR6 0 -3.058 0.845 -1.152 +0WC C17 C17 C CR6 0 -2.548 2.914 -0.237 +0WC C20 C20 C CR16 0 -3.531 2.894 -2.299 +0WC C21 C21 C CR6 0 -3.551 1.506 -2.286 +0WC C26 C26 C CR15 0 4.225 3.085 0.591 +0WC C1 C1 C CH3 0 4.349 -0.990 2.850 +0WC C2 C2 C CT 0 4.088 -0.787 1.351 +0WC O3 O3 O OH1 0 4.980 -1.662 0.657 +0WC C9 C9 C CR56 0 -2.453 -2.539 0.059 +0WC C11 C11 C CH2 0 -4.081 -1.493 -1.311 +0WC C14 C14 C CR16 0 -0.639 -0.948 -0.097 +0WC N16 N16 N N20 0 -2.521 1.574 -0.158 +0WC N18 N18 N NH2 0 -2.040 3.609 0.800 +0WC N19 N19 N N20 0 -3.036 3.604 -1.290 +0WC CL CL CL CL 0 -4.211 0.657 -3.646 +0WC C23 C23 C CR5 0 4.315 0.647 0.977 +0WC N24 N24 N N20 0 5.392 1.110 0.348 +0WC C25 C25 C CR15 0 5.332 2.477 0.135 +0WC S27 S27 S S2 0 3.203 1.923 1.321 +0WC H1 H1 H H 0 0.247 -3.697 1.429 +0WC H2 H2 H H 0 -1.968 -4.265 1.000 +0WC H3 H3 H H 0 -4.488 -2.548 0.453 +0WC H4 H4 H H 0 -4.093 -3.512 -0.753 +0WC H5 H5 H H 0 -3.879 3.350 -3.048 +0WC H6 H6 H H 0 4.037 4.002 0.525 +0WC H7 H7 H H 0 3.758 -0.409 3.361 +0WC H8 H8 H H 0 5.276 -0.769 3.048 +0WC H9 H9 H H 0 4.176 -1.918 3.084 +0WC H10 H10 H H 0 4.864 -1.581 -0.179 +0WC H11 H11 H H 0 -4.956 -1.054 -1.185 +0WC H12 H12 H H 0 -4.016 -1.817 -2.241 +0WC H13 H13 H H 0 -0.310 -0.121 -0.365 +0WC H14 H14 H H 0 -2.040 4.487 0.785 +0WC H15 H15 H H 0 -1.706 3.189 1.495 +0WC H16 H16 H H 0 6.018 2.949 -0.299 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0WC C4 C(CC[5a]CO)(CC[6a]) +0WC C5 C(C[6a]C[6a]2)(CC) +0WC C6 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC){1|C<3>,1|H<1>,1|N<3>} +0WC C7 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|H<1>} +0WC C8 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|N<3>,2|H<1>} +0WC C10 C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(H)2{1|H<1>,3|C<3>} +0WC N12 N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]N[6a])(C[5]C[5]HH){1|Cl<1>,3|H<1>,4|C<3>} +0WC C13 C[5,6a](C[5,6a]C[6a]C[5])(N[5]C[6a]C[5])(C[6a]C[6a]H){1|C<2>,1|N<2>,2|C<3>,5|H<1>} +0WC C15 C[6a](N[5]C[5,6a]C[5])(C[6a]C[6a]Cl)(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,2|C<3>,3|H<1>} +0WC C17 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|H<1>,1|N<3>} +0WC C20 C[6a](C[6a]C[6a]Cl)(N[6a]C[6a])(H){1|N<2>,2|N<3>} +0WC C21 C[6a](C[6a]N[6a]N[5])(C[6a]N[6a]H)(Cl){1|C<4>,2|C<3>} +0WC C26 C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<4>} +0WC C1 C(CC[5a]CO)(H)3 +0WC C2 C(C[5a]N[5a]S[5a])(CH3)(CC)(OH) +0WC O3 O(CC[5a]CC)(H) +0WC C9 C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]HH){2|C<3>,4|H<1>} +0WC C11 C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]HH)(H)2{1|N<2>,3|C<3>} +0WC C14 C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]C)(H){1|H<1>,2|C<3>,2|C<4>} +0WC N16 N[6a](C[6a]C[6a]N[5])(C[6a]N[6a]N){1|Cl<1>,1|C<4>,2|C<3>} +0WC N18 N(C[6a]N[6a]2)(H)2 +0WC N19 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){1|Cl<1>,1|C<3>} +0WC CL Cl(C[6a]C[6a]2) +0WC C23 C[5a](N[5a]C[5a])(S[5a]C[5a])(CCCO){2|H<1>} +0WC N24 N[5a](C[5a]C[5a]H)(C[5a]S[5a]C){1|H<1>} +0WC C25 C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|C<4>} +0WC S27 S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|H<1>} +0WC H1 H(C[6a]C[6a]2) +0WC H2 H(C[6a]C[5,6a]C[6a]) +0WC H3 H(C[5]C[5,6a]C[5]H) +0WC H4 H(C[5]C[5,6a]C[5]H) +0WC H5 H(C[6a]C[6a]N[6a]) +0WC H6 H(C[5a]C[5a]S[5a]) +0WC H7 H(CCHH) +0WC H8 H(CCHH) +0WC H9 H(CCHH) +0WC H10 H(OC) +0WC H11 H(C[5]C[5]N[5]H) +0WC H12 H(C[5]C[5]N[5]H) +0WC H13 H(C[6a]C[5,6a]C[6a]) +0WC H14 H(NC[6a]H) +0WC H15 H(NC[6a]H) +0WC H16 H(C[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0WC C2 O3 SINGLE n 1.429 0.0190 1.429 0.0190 -0WC C1 C2 SINGLE n 1.530 0.0103 1.530 0.0103 -0WC C4 C2 SINGLE n 1.477 0.0100 1.477 0.0100 -0WC C2 C23 SINGLE n 1.486 0.0106 1.486 0.0106 -0WC C4 C5 TRIPLE n 1.195 0.0100 1.195 0.0100 -0WC C23 N24 DOUBLE y 1.332 0.0200 1.332 0.0200 -0WC C23 S27 SINGLE y 1.695 0.0200 1.695 0.0200 -0WC C7 C8 DOUBLE y 1.406 0.0118 1.406 0.0118 -0WC C6 C7 SINGLE y 1.407 0.0100 1.407 0.0100 -0WC N24 C25 SINGLE y 1.371 0.0139 1.371 0.0139 -0WC C5 C6 SINGLE n 1.439 0.0120 1.439 0.0120 -0WC C26 S27 SINGLE y 1.695 0.0200 1.695 0.0200 -0WC C8 C9 SINGLE y 1.384 0.0104 1.384 0.0104 -0WC C26 C25 DOUBLE y 1.380 0.0196 1.380 0.0196 -0WC C6 C14 DOUBLE y 1.390 0.0160 1.390 0.0160 -0WC C10 C9 SINGLE n 1.500 0.0100 1.500 0.0100 -0WC C13 C9 DOUBLE y 1.385 0.0100 1.385 0.0100 -0WC C13 C14 SINGLE y 1.388 0.0104 1.388 0.0104 -0WC C10 C11 SINGLE n 1.536 0.0200 1.536 0.0200 -0WC N12 C13 SINGLE n 1.415 0.0165 1.415 0.0165 -0WC N12 C11 SINGLE n 1.470 0.0163 1.470 0.0163 -0WC N12 C15 SINGLE n 1.416 0.0200 1.416 0.0200 -0WC C15 N16 SINGLE y 1.338 0.0100 1.338 0.0100 -0WC C17 N16 DOUBLE y 1.342 0.0100 1.342 0.0100 -0WC C15 C21 DOUBLE y 1.392 0.0126 1.392 0.0126 -0WC C17 N18 SINGLE n 1.334 0.0100 1.334 0.0100 -0WC C17 N19 SINGLE y 1.352 0.0100 1.352 0.0100 -0WC C21 CL SINGLE n 1.737 0.0106 1.737 0.0106 -0WC C20 C21 SINGLE y 1.378 0.0116 1.378 0.0116 -0WC C20 N19 DOUBLE y 1.335 0.0118 1.335 0.0118 -0WC C7 H1 SINGLE n 1.082 0.0130 0.957 0.0200 -0WC C8 H2 SINGLE n 1.082 0.0130 0.945 0.0189 -0WC C10 H3 SINGLE n 1.089 0.0100 0.981 0.0103 -0WC C10 H4 SINGLE n 1.089 0.0100 0.981 0.0103 -0WC C20 H5 SINGLE n 1.082 0.0130 0.944 0.0190 -0WC C26 H6 SINGLE n 1.082 0.0130 0.942 0.0200 -0WC C1 H7 SINGLE n 1.089 0.0100 0.973 0.0148 -0WC C1 H8 SINGLE n 1.089 0.0100 0.973 0.0148 -0WC C1 H9 SINGLE n 1.089 0.0100 0.973 0.0148 -0WC O3 H10 SINGLE n 0.970 0.0120 0.848 0.0200 -0WC C11 H11 SINGLE n 1.089 0.0100 0.990 0.0100 -0WC C11 H12 SINGLE n 1.089 0.0100 0.990 0.0100 -0WC C14 H13 SINGLE n 1.082 0.0130 0.943 0.0200 -0WC N18 H14 SINGLE n 1.016 0.0100 0.877 0.0200 -0WC N18 H15 SINGLE n 1.016 0.0100 0.877 0.0200 -0WC C25 H16 SINGLE n 1.082 0.0130 0.942 0.0176 +0WC C2 O3 SINGLE n 1.426 0.0140 1.426 0.0140 +0WC C1 C2 SINGLE n 1.535 0.0100 1.535 0.0100 +0WC C4 C2 SINGLE n 1.482 0.0100 1.482 0.0100 +0WC C2 C23 SINGLE n 1.492 0.0152 1.492 0.0152 +0WC C4 C5 TRIPLE n 1.195 0.0153 1.195 0.0153 +0WC C23 N24 DOUBLE y 1.325 0.0200 1.325 0.0200 +0WC C23 S27 SINGLE y 1.728 0.0101 1.728 0.0101 +0WC C7 C8 DOUBLE y 1.384 0.0100 1.384 0.0100 +0WC C6 C7 SINGLE y 1.400 0.0100 1.400 0.0100 +0WC N24 C25 SINGLE y 1.382 0.0100 1.382 0.0100 +0WC C5 C6 SINGLE n 1.439 0.0100 1.439 0.0100 +0WC C26 S27 SINGLE y 1.713 0.0100 1.713 0.0100 +0WC C8 C9 SINGLE y 1.383 0.0100 1.383 0.0100 +0WC C26 C25 DOUBLE y 1.341 0.0100 1.341 0.0100 +0WC C6 C14 DOUBLE y 1.398 0.0200 1.398 0.0200 +0WC C10 C9 SINGLE n 1.507 0.0114 1.507 0.0114 +0WC C13 C9 DOUBLE y 1.390 0.0100 1.390 0.0100 +0WC C13 C14 SINGLE y 1.383 0.0100 1.383 0.0100 +0WC C10 C11 SINGLE n 1.532 0.0100 1.532 0.0100 +0WC N12 C13 SINGLE n 1.412 0.0119 1.412 0.0119 +0WC N12 C11 SINGLE n 1.482 0.0100 1.482 0.0100 +0WC N12 C15 SINGLE n 1.381 0.0182 1.381 0.0182 +0WC C15 N16 SINGLE y 1.342 0.0121 1.342 0.0121 +0WC C17 N16 DOUBLE y 1.342 0.0100 1.342 0.0100 +0WC C15 C21 DOUBLE y 1.393 0.0113 1.393 0.0113 +0WC C17 N18 SINGLE n 1.346 0.0100 1.346 0.0100 +0WC C17 N19 SINGLE y 1.351 0.0100 1.351 0.0100 +0WC C21 CL SINGLE n 1.732 0.0115 1.732 0.0115 +0WC C20 C21 SINGLE y 1.388 0.0100 1.388 0.0100 +0WC C20 N19 DOUBLE y 1.330 0.0100 1.330 0.0100 +0WC C7 H1 SINGLE n 1.085 0.0150 0.945 0.0200 +0WC C8 H2 SINGLE n 1.085 0.0150 0.938 0.0109 +0WC C10 H3 SINGLE n 1.092 0.0100 0.979 0.0128 +0WC C10 H4 SINGLE n 1.092 0.0100 0.979 0.0128 +0WC C20 H5 SINGLE n 1.085 0.0150 0.943 0.0170 +0WC C26 H6 SINGLE n 1.085 0.0150 0.939 0.0107 +0WC C1 H7 SINGLE n 1.092 0.0100 0.973 0.0153 +0WC C1 H8 SINGLE n 1.092 0.0100 0.973 0.0153 +0WC C1 H9 SINGLE n 1.092 0.0100 0.973 0.0153 +0WC O3 H10 SINGLE n 0.972 0.0180 0.846 0.0200 +0WC C11 H11 SINGLE n 1.092 0.0100 0.987 0.0100 +0WC C11 H12 SINGLE n 1.092 0.0100 0.987 0.0100 +0WC C14 H13 SINGLE n 1.085 0.0150 0.930 0.0100 +0WC N18 H14 SINGLE n 1.013 0.0120 0.877 0.0200 +0WC N18 H15 SINGLE n 1.013 0.0120 0.877 0.0200 +0WC C25 H16 SINGLE n 1.085 0.0150 0.939 0.0107 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -127,82 +176,83 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0WC C2 C4 C5 180.000 3.00 -0WC C4 C5 C6 176.822 1.59 -0WC C7 C6 C5 120.294 1.50 -0WC C7 C6 C14 120.282 1.50 -0WC C5 C6 C14 119.423 1.50 -0WC C8 C7 C6 120.729 1.50 -0WC C8 C7 H1 119.344 1.50 -0WC C6 C7 H1 119.927 1.50 -0WC C7 C8 C9 119.037 1.50 -0WC C7 C8 H2 120.653 1.50 -0WC C9 C8 H2 120.310 1.50 -0WC C9 C10 C11 102.578 1.62 -0WC C9 C10 H3 111.340 1.50 -0WC C9 C10 H4 111.340 1.50 -0WC C11 C10 H3 111.283 1.50 -0WC C11 C10 H4 111.283 1.50 -0WC H3 C10 H4 108.439 1.70 -0WC C13 N12 C11 107.994 1.50 -0WC C13 N12 C15 123.386 2.17 -0WC C11 N12 C15 120.919 3.00 -0WC C9 C13 C14 121.421 1.50 -0WC C9 C13 N12 110.871 2.49 -0WC C14 C13 N12 127.709 1.84 -0WC N12 C15 N16 117.781 1.62 -0WC N12 C15 C21 121.152 1.65 -0WC N16 C15 C21 121.068 1.50 -0WC N16 C17 N18 117.810 1.50 -0WC N16 C17 N19 124.094 1.50 -0WC N18 C17 N19 118.096 1.50 -0WC C21 C20 N19 121.560 1.50 -0WC C21 C20 H5 119.912 1.50 -0WC N19 C20 H5 118.528 1.50 -0WC C15 C21 CL 120.389 1.50 -0WC C15 C21 C20 118.550 1.50 -0WC CL C21 C20 121.061 1.50 -0WC S27 C26 C25 108.060 3.00 -0WC S27 C26 H6 123.103 3.00 -0WC C25 C26 H6 128.837 1.50 -0WC C2 C1 H7 109.424 1.50 -0WC C2 C1 H8 109.424 1.50 -0WC C2 C1 H9 109.424 1.50 -0WC H7 C1 H8 109.399 1.50 -0WC H7 C1 H9 109.399 1.50 -0WC H8 C1 H9 109.399 1.50 -0WC O3 C2 C1 107.590 3.00 -0WC O3 C2 C4 110.269 2.33 -0WC O3 C2 C23 111.149 2.31 -0WC C1 C2 C4 110.326 2.62 -0WC C1 C2 C23 110.747 2.16 -0WC C4 C2 C23 111.869 1.50 -0WC C2 O3 H10 109.055 1.50 -0WC C8 C9 C10 130.344 1.50 -0WC C8 C9 C13 119.633 1.50 -0WC C10 C9 C13 110.023 1.50 -0WC C10 C11 N12 104.317 1.50 -0WC C10 C11 H11 110.818 1.50 -0WC C10 C11 H12 110.818 1.50 -0WC N12 C11 H11 110.856 1.50 -0WC N12 C11 H12 110.856 1.50 -0WC H11 C11 H12 108.870 1.50 -0WC C6 C14 C13 118.897 1.50 -0WC C6 C14 H13 120.385 1.50 -0WC C13 C14 H13 120.718 1.50 -0WC C15 N16 C17 118.134 1.50 -0WC C17 N18 H14 119.826 1.50 -0WC C17 N18 H15 119.826 1.50 -0WC H14 N18 H15 120.348 1.96 -0WC C17 N19 C20 116.594 1.50 -0WC C2 C23 N24 127.036 3.00 -0WC C2 C23 S27 124.904 3.00 -0WC N24 C23 S27 108.060 3.00 -0WC C23 N24 C25 107.168 1.65 -0WC N24 C25 C26 108.652 1.50 -0WC N24 C25 H16 124.987 1.50 -0WC C26 C25 H16 126.361 1.50 -0WC C23 S27 C26 108.060 3.00 +0WC C2 C4 C5 180.000 3.00 +0WC C4 C5 C6 180.000 3.00 +0WC C7 C6 C5 119.891 1.50 +0WC C7 C6 C14 120.162 1.50 +0WC C5 C6 C14 119.947 1.50 +0WC C8 C7 C6 121.011 1.50 +0WC C8 C7 H1 119.413 1.50 +0WC C6 C7 H1 119.576 1.50 +0WC C7 C8 C9 118.985 1.50 +0WC C7 C8 H2 120.729 1.50 +0WC C9 C8 H2 120.286 1.50 +0WC C9 C10 C11 102.739 1.50 +0WC C9 C10 H3 111.184 1.50 +0WC C9 C10 H4 111.184 1.50 +0WC C11 C10 H3 111.216 1.50 +0WC C11 C10 H4 111.216 1.50 +0WC H3 C10 H4 108.850 1.50 +0WC C13 N12 C11 110.024 1.50 +0WC C13 N12 C15 128.228 3.00 +0WC C11 N12 C15 121.748 3.00 +0WC C9 C13 C14 121.441 1.50 +0WC C9 C13 N12 109.873 1.50 +0WC C14 C13 N12 128.686 2.94 +0WC N12 C15 N16 117.382 1.50 +0WC N12 C15 C21 121.606 2.21 +0WC N16 C15 C21 121.012 1.50 +0WC N16 C17 N18 117.567 1.63 +0WC N16 C17 N19 124.100 2.05 +0WC N18 C17 N19 118.333 1.50 +0WC C21 C20 N19 121.568 1.50 +0WC C21 C20 H5 119.363 1.74 +0WC N19 C20 H5 119.069 1.50 +0WC C15 C21 CL 120.427 1.50 +0WC C15 C21 C20 118.662 1.74 +0WC CL C21 C20 120.911 1.50 +0WC S27 C26 C25 109.680 1.50 +0WC S27 C26 H6 124.940 1.50 +0WC C25 C26 H6 125.380 3.00 +0WC C2 C1 H7 109.156 1.50 +0WC C2 C1 H8 109.156 1.50 +0WC C2 C1 H9 109.156 1.50 +0WC H7 C1 H8 109.474 1.50 +0WC H7 C1 H9 109.474 1.50 +0WC H8 C1 H9 109.474 1.50 +0WC O3 C2 C1 108.451 3.00 +0WC O3 C2 C4 110.030 3.00 +0WC O3 C2 C23 110.491 3.00 +0WC C1 C2 C4 109.051 2.42 +0WC C1 C2 C23 111.290 3.00 +0WC C4 C2 C23 110.385 3.00 +0WC C2 O3 H10 108.748 2.28 +0WC C8 C9 C10 130.804 1.50 +0WC C8 C9 C13 119.572 1.50 +0WC C10 C9 C13 109.624 1.50 +0WC C10 C11 N12 104.685 1.50 +0WC C10 C11 H11 110.844 1.50 +0WC C10 C11 H12 110.844 1.50 +0WC N12 C11 H11 110.818 1.50 +0WC N12 C11 H12 110.818 1.50 +0WC H11 C11 H12 108.938 1.50 +0WC C6 C14 C13 118.828 1.50 +0WC C6 C14 H13 120.281 1.50 +0WC C13 C14 H13 120.891 1.50 +0WC C15 N16 C17 118.115 1.50 +0WC C17 N18 H14 119.879 3.00 +0WC C17 N18 H15 119.879 3.00 +0WC H14 N18 H15 120.242 3.00 +0WC C17 N19 C20 116.543 1.50 +0WC C2 C23 N24 124.720 3.00 +0WC C2 C23 S27 123.222 2.70 +0WC N24 C23 S27 112.058 1.50 +0WC C23 N24 C25 109.846 3.00 +0WC N24 C25 C26 114.804 1.65 +0WC N24 C25 H16 122.574 1.50 +0WC C26 C25 H16 122.622 2.49 +0WC C23 S27 C26 93.611 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -213,34 +263,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0WC other_tor_1 C2 C4 C5 C6 180.000 10.0 1 -0WC const_30 N19 C20 C21 CL 180.000 10.0 2 -0WC const_27 C21 C20 N19 C17 0.000 10.0 2 -0WC const_41 N24 C25 C26 S27 0.000 10.0 2 -0WC const_33 C25 C26 S27 C23 0.000 10.0 2 -0WC sp3_sp3_4 H7 C1 C2 O3 180.000 10.0 3 -0WC sp3_sp3_1 C1 C2 O3 H10 180.000 10.0 3 -0WC sp2_sp3_13 N24 C23 C2 O3 150.000 10.0 6 -0WC other_tor_2 C4 C5 C6 C7 90.000 10.0 1 -0WC const_38 C2 C23 N24 C25 180.000 10.0 2 -0WC const_36 C2 C23 S27 C26 180.000 10.0 2 -0WC const_39 C26 C25 N24 C23 0.000 10.0 2 -0WC const_46 C13 C14 C6 C5 180.000 10.0 2 -0WC const_sp2_sp2_7 C5 C6 C7 C8 180.000 5.0 2 -0WC const_sp2_sp2_9 C6 C7 C8 C9 0.000 5.0 2 -0WC const_14 C7 C8 C9 C10 180.000 10.0 2 -0WC sp2_sp3_4 C8 C9 C10 C11 180.000 10.0 6 -0WC sp3_sp3_13 C9 C10 C11 N12 180.000 10.0 3 -0WC sp2_sp3_7 C13 N12 C11 C10 0.000 10.0 6 -0WC sp2_sp2_1 C9 C13 N12 C11 0.000 5.0 2 -0WC sp2_sp2_8 N16 C15 N12 C13 180.000 5.0 2 -0WC const_sp2_sp2_1 C14 C13 C9 C8 0.000 5.0 2 -0WC const_17 C9 C13 C14 C6 0.000 10.0 2 -0WC const_52 N12 C15 C21 CL 0.000 10.0 2 -0WC const_22 N12 C15 N16 C17 180.000 10.0 2 -0WC const_24 N18 C17 N16 C15 180.000 10.0 2 -0WC sp2_sp2_9 N16 C17 N18 H14 180.000 5.0 2 -0WC const_26 N18 C17 N19 C20 180.000 10.0 2 +0WC const_0 N19 C20 C21 CL 180.000 0.0 1 +0WC const_1 C21 C20 N19 C17 0.000 0.0 1 +0WC const_2 N24 C25 C26 S27 0.000 0.0 1 +0WC const_3 C25 C26 S27 C23 0.000 0.0 1 +0WC sp3_sp3_1 H7 C1 C2 O3 180.000 10.0 3 +0WC sp3_sp3_2 C1 C2 O3 H10 180.000 10.0 3 +0WC sp2_sp3_1 N24 C23 C2 O3 150.000 20.0 6 +0WC const_4 C2 C23 N24 C25 180.000 0.0 1 +0WC const_5 C2 C23 S27 C26 180.000 0.0 1 +0WC const_6 C26 C25 N24 C23 0.000 0.0 1 +0WC const_7 C13 C14 C6 C5 180.000 0.0 1 +0WC const_8 C5 C6 C7 C8 180.000 0.0 1 +0WC const_9 C6 C7 C8 C9 0.000 0.0 1 +0WC const_10 C7 C8 C9 C10 180.000 0.0 1 +0WC sp2_sp3_2 C8 C9 C10 C11 180.000 20.0 6 +0WC sp3_sp3_3 C9 C10 C11 N12 180.000 10.0 3 +0WC sp2_sp3_3 C13 N12 C11 C10 0.000 20.0 6 +0WC sp2_sp2_1 C9 C13 N12 C11 0.000 5.0 1 +0WC sp2_sp2_2 N16 C15 N12 C13 180.000 5.0 2 +0WC const_11 C14 C13 C9 C8 0.000 0.0 1 +0WC const_12 C9 C13 C14 C6 0.000 0.0 1 +0WC const_13 N12 C15 C21 CL 0.000 0.0 1 +0WC const_14 N12 C15 N16 C17 180.000 0.0 1 +0WC const_15 N18 C17 N16 C15 180.000 0.0 1 +0WC sp2_sp2_3 N16 C17 N18 H14 180.000 5.0 2 +0WC const_16 N18 C17 N19 C20 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -249,65 +298,100 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -0WC chir_1 C2 O3 C23 C4 negative +0WC chir_1 C2 O3 C23 C4 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0WC plan-1 C15 0.020 -0WC plan-1 C17 0.020 -0WC plan-1 C20 0.020 -0WC plan-1 C21 0.020 -0WC plan-1 CL 0.020 -0WC plan-1 H5 0.020 -0WC plan-1 N12 0.020 -0WC plan-1 N16 0.020 -0WC plan-1 N18 0.020 -0WC plan-1 N19 0.020 -0WC plan-2 C2 0.020 -0WC plan-2 C23 0.020 -0WC plan-2 C25 0.020 -0WC plan-2 C26 0.020 -0WC plan-2 H16 0.020 -0WC plan-2 H6 0.020 -0WC plan-2 N24 0.020 -0WC plan-2 S27 0.020 -0WC plan-3 C10 0.020 -0WC plan-3 C13 0.020 -0WC plan-3 C14 0.020 -0WC plan-3 C5 0.020 -0WC plan-3 C6 0.020 -0WC plan-3 C7 0.020 -0WC plan-3 C8 0.020 -0WC plan-3 C9 0.020 -0WC plan-3 H1 0.020 -0WC plan-3 H13 0.020 -0WC plan-3 H2 0.020 -0WC plan-3 N12 0.020 -0WC plan-4 C17 0.020 -0WC plan-4 H14 0.020 -0WC plan-4 H15 0.020 -0WC plan-4 N18 0.020 +0WC plan-1 C15 0.020 +0WC plan-1 C17 0.020 +0WC plan-1 C20 0.020 +0WC plan-1 C21 0.020 +0WC plan-1 CL 0.020 +0WC plan-1 H5 0.020 +0WC plan-1 N12 0.020 +0WC plan-1 N16 0.020 +0WC plan-1 N18 0.020 +0WC plan-1 N19 0.020 +0WC plan-2 C2 0.020 +0WC plan-2 C23 0.020 +0WC plan-2 C25 0.020 +0WC plan-2 C26 0.020 +0WC plan-2 H16 0.020 +0WC plan-2 H6 0.020 +0WC plan-2 N24 0.020 +0WC plan-2 S27 0.020 +0WC plan-3 C10 0.020 +0WC plan-3 C13 0.020 +0WC plan-3 C14 0.020 +0WC plan-3 C5 0.020 +0WC plan-3 C6 0.020 +0WC plan-3 C7 0.020 +0WC plan-3 C8 0.020 +0WC plan-3 C9 0.020 +0WC plan-3 H1 0.020 +0WC plan-3 H13 0.020 +0WC plan-3 H2 0.020 +0WC plan-3 N12 0.020 +0WC plan-4 C11 0.020 +0WC plan-4 C13 0.020 +0WC plan-4 C15 0.020 +0WC plan-4 N12 0.020 +0WC plan-5 C17 0.020 +0WC plan-5 H14 0.020 +0WC plan-5 H15 0.020 +0WC plan-5 N18 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0WC ring-1 C15 YES +0WC ring-1 C17 YES +0WC ring-1 C20 YES +0WC ring-1 C21 YES +0WC ring-1 N16 YES +0WC ring-1 N19 YES +0WC ring-2 C26 YES +0WC ring-2 C23 YES +0WC ring-2 N24 YES +0WC ring-2 C25 YES +0WC ring-2 S27 YES +0WC ring-3 C10 NO +0WC ring-3 N12 NO +0WC ring-3 C13 NO +0WC ring-3 C9 NO +0WC ring-3 C11 NO +0WC ring-4 C6 YES +0WC ring-4 C7 YES +0WC ring-4 C8 YES +0WC ring-4 C13 YES +0WC ring-4 C9 YES +0WC ring-4 C14 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0WC SMILES ACDLabs 12.01 Clc1cnc(nc1N4c3c(ccc(C#CC(O)(c2nccs2)C)c3)CC4)N -0WC InChI InChI 1.03 InChI=1S/C19H16ClN5OS/c1-19(26,17-22-7-9-27-17)6-4-12-2-3-13-5-8-25(15(13)10-12)16-14(20)11-23-18(21)24-16/h2-3,7,9-11,26H,5,8H2,1H3,(H2,21,23,24)/t19-/m1/s1 -0WC InChIKey InChI 1.03 OKFYOOFXVBCIIP-LJQANCHMSA-N -0WC SMILES_CANONICAL CACTVS 3.370 C[C@@](O)(C#Cc1ccc2CCN(c2c1)c3nc(N)ncc3Cl)c4sccn4 -0WC SMILES CACTVS 3.370 C[C](O)(C#Cc1ccc2CCN(c2c1)c3nc(N)ncc3Cl)c4sccn4 -0WC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C[C@@](C#Cc1ccc2c(c1)N(CC2)c3c(cnc(n3)N)Cl)(c4nccs4)O -0WC SMILES "OpenEye OEToolkits" 1.7.6 CC(C#Cc1ccc2c(c1)N(CC2)c3c(cnc(n3)N)Cl)(c4nccs4)O +0WC SMILES ACDLabs 12.01 "Clc1cnc(nc1N4c3c(ccc(C#CC(O)(c2nccs2)C)c3)CC4)N" +0WC InChI InChI 1.03 "InChI=1S/C19H16ClN5OS/c1-19(26,17-22-7-9-27-17)6-4-12-2-3-13-5-8-25(15(13)10-12)16-14(20)11-23-18(21)24-16/h2-3,7,9-11,26H,5,8H2,1H3,(H2,21,23,24)/t19-/m1/s1" +0WC InChIKey InChI 1.03 OKFYOOFXVBCIIP-LJQANCHMSA-N +0WC SMILES_CANONICAL CACTVS 3.370 "C[C@@](O)(C#Cc1ccc2CCN(c2c1)c3nc(N)ncc3Cl)c4sccn4" +0WC SMILES CACTVS 3.370 "C[C](O)(C#Cc1ccc2CCN(c2c1)c3nc(N)ncc3Cl)c4sccn4" +0WC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@](C#Cc1ccc2c(c1)N(CC2)c3c(cnc(n3)N)Cl)(c4nccs4)O" +0WC SMILES "OpenEye OEToolkits" 1.7.6 "CC(C#Cc1ccc2c(c1)N(CC2)c3c(cnc(n3)N)Cl)(c4nccs4)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0WC acedrg 243 "dictionary generator" -0WC acedrg_database 11 "data source" -0WC rdkit 2017.03.2 "Chemoinformatics tool" -0WC refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0WC acedrg 326 "dictionary generator" +0WC acedrg_database 12 "data source" +0WC rdkit 2023.03.3 "Chemoinformatics tool" +0WC servalcat 0.4.120 'optimization tool' diff --git a/0/0X6.cif b/0/0X6.cif index c41183b31..c73a37334 100644 --- a/0/0X6.cif +++ b/0/0X6.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,105 +7,149 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0X6 0X6 2,6-dichloro-4-cyano-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide NON-POLYMER 37 25 . -# +0X6 0X6 "2,6-dichloro-4-cyano-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide" NON-POLYMER 37 25 . + data_comp_0X6 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0X6 C4 C CR6 0 -10.036 -10.370 -17.782 -0X6 C14 C CR16 0 -4.040 -5.550 -16.041 -0X6 C5 C CR16 0 -8.971 -9.479 -17.623 -0X6 C6 C CR6 0 -9.106 -8.411 -16.744 -0X6 C11 C CR6 0 -6.547 -4.836 -15.106 -0X6 C8 C C 0 -7.419 -7.189 -15.401 -0X6 C10 C CR6 0 -6.329 -6.160 -15.488 -0X6 C12 C CR16 0 -5.546 -3.877 -15.183 -0X6 C13 C CR6 0 -4.283 -4.233 -15.653 -0X6 N3 N NRD6 0 -11.190 -10.219 -17.113 -0X6 C1 C CR16 0 -10.306 -8.259 -16.055 -0X6 C2 C CR16 0 -11.307 -9.176 -16.267 -0X6 N7 N NH1 0 -8.045 -7.497 -16.564 -0X6 O9 O O 0 -7.700 -7.707 -14.325 -0X6 C15 C CR6 0 -5.056 -6.491 -15.955 -0X6 CL1 CL CL 0 -4.695 -8.117 -16.452 -0X6 C17 C CSP 0 -3.233 -3.244 -15.737 -0X6 N18 N NSP 0 -2.394 -2.466 -15.849 -0X6 CL2 CL CL 0 -8.102 -4.335 -14.512 -0X6 N20 N NH1 0 -10.003 -11.481 -18.643 -0X6 C21 C C 0 -8.990 -12.370 -18.821 -0X6 O22 O O 0 -8.035 -12.472 -18.062 -0X6 C23 C CH1 0 -9.135 -13.225 -20.011 -0X6 C24 C CH2 0 -9.241 -12.554 -21.354 -0X6 C25 C CH2 0 -7.996 -13.256 -20.994 -0X6 H1 H H 0 -3.196 -5.805 -16.359 -0X6 H2 H H 0 -8.166 -9.598 -18.099 -0X6 H3 H H 0 -5.726 -2.995 -14.918 -0X6 H4 H H 0 -10.428 -7.547 -15.455 -0X6 H5 H H 0 -12.118 -9.071 -15.796 -0X6 H6 H H 0 -7.767 -7.090 -17.290 -0X6 H7 H H 0 -10.733 -11.608 -19.112 -0X6 H8 H H 0 -9.641 -14.058 -19.887 -0X6 H9 H H 0 -9.817 -12.966 -22.021 -0X6 H10 H H 0 -9.222 -11.581 -21.376 -0X6 H11 H H 0 -7.807 -14.100 -21.440 -0X6 H12 H H 0 -7.212 -12.715 -20.795 +0X6 C4 C4 C CR6 0 -2.083 -1.968 0.237 +0X6 C14 C14 C CR16 0 4.628 2.704 1.096 +0X6 C5 C5 C CR16 0 -0.972 -1.153 0.395 +0X6 C6 C6 C CR6 0 0.281 -1.709 0.639 +0X6 C11 C11 C CR6 0 3.472 0.781 -0.513 +0X6 C8 C8 C C 0 1.600 0.387 1.144 +0X6 C10 C10 C CR6 0 2.891 1.045 0.728 +0X6 C12 C12 C CR16 0 4.627 1.412 -0.935 +0X6 C13 C13 C CR6 0 5.204 2.380 -0.124 +0X6 N3 N3 N N20 0 -1.997 -3.298 0.357 +0X6 C1 C1 C CR16 0 0.345 -3.091 0.772 +0X6 C2 C2 C CR16 0 -0.793 -3.832 0.619 +0X6 N7 N7 N NH1 0 1.458 -0.928 0.812 +0X6 O9 O9 O O 0 0.744 1.008 1.767 +0X6 C15 C15 C CR6 0 3.464 2.069 1.485 +0X6 CL1 CL1 CL CL 0 2.814 2.510 3.036 +0X6 C17 C17 C CSP 0 6.411 3.054 -0.553 +0X6 N18 N18 N NSP 0 7.362 3.588 -0.893 +0X6 CL2 CL2 CL CL 0 2.797 -0.422 -1.569 +0X6 N20 N20 N NH1 0 -3.394 -1.515 -0.043 +0X6 C21 C21 C C 0 -3.922 -0.253 -0.066 +0X6 O22 O22 O O 0 -3.487 0.652 0.631 +0X6 C23 C23 C CH1 0 -5.003 -0.026 -1.051 +0X6 C24 C24 C CH2 0 -5.070 1.259 -1.839 +0X6 C25 C25 C CH2 0 -4.564 0.032 -2.494 +0X6 H1 H1 H H 0 5.010 3.357 1.652 +0X6 H2 H2 H H 0 -1.051 -0.213 0.288 +0X6 H3 H3 H H 0 5.008 1.184 -1.763 +0X6 H4 H4 H H 0 1.164 -3.513 0.955 +0X6 H5 H5 H H 0 -0.731 -4.770 0.703 +0X6 H6 H6 H H 0 2.201 -1.371 0.676 +0X6 H7 H7 H H 0 -3.887 -2.135 -0.361 +0X6 H8 H8 H H 0 -5.862 -0.477 -0.870 +0X6 H9 H9 H H 0 -5.950 1.585 -2.101 +0X6 H10 H10 H H 0 -4.425 1.958 -1.622 +0X6 H11 H11 H H 0 -3.608 0.044 -2.688 +0X6 H12 H12 H H 0 -5.128 -0.401 -3.161 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0X6 C4 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NCH){1|C<3>,1|H<1>,1|N<3>} +0X6 C14 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +0X6 C5 C[6a](C[6a]C[6a]N)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>} +0X6 C6 C[6a](C[6a]C[6a]H)2(NCH){1|H<1>,1|N<2>,1|N<3>} +0X6 C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(Cl){1|Cl<1>,1|C<2>,1|C<3>} +0X6 C8 C(C[6a]C[6a]2)(NC[6a]H)(O) +0X6 C10 C[6a](C[6a]C[6a]Cl)2(CNO){1|C<3>,2|H<1>} +0X6 C12 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +0X6 C13 C[6a](C[6a]C[6a]H)2(CN){2|Cl<1>,1|C<3>} +0X6 N3 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,2|H<1>} +0X6 C1 C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +0X6 C2 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|N<3>} +0X6 N7 N(C[6a]C[6a]2)(CC[6a]O)(H) +0X6 O9 O(CC[6a]N) +0X6 C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(Cl){1|Cl<1>,1|C<2>,1|C<3>} +0X6 CL1 Cl(C[6a]C[6a]2) +0X6 C17 C(C[6a]C[6a]2)(N) +0X6 N18 N(CC[6a]) +0X6 CL2 Cl(C[6a]C[6a]2) +0X6 N20 N(C[6a]C[6a]N[6a])(CC[3]O)(H) +0X6 C21 C(C[3]C[3]2H)(NC[6a]H)(O) +0X6 O22 O(CC[3]N) +0X6 C23 C[3](C[3]C[3]HH)2(CNO)(H) +0X6 C24 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +0X6 C25 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +0X6 H1 H(C[6a]C[6a]2) +0X6 H2 H(C[6a]C[6a]2) +0X6 H3 H(C[6a]C[6a]2) +0X6 H4 H(C[6a]C[6a]2) +0X6 H5 H(C[6a]C[6a]N[6a]) +0X6 H6 H(NC[6a]C) +0X6 H7 H(NC[6a]C) +0X6 H8 H(C[3]C[3]2C) +0X6 H9 H(C[3]C[3]2H) +0X6 H10 H(C[3]C[3]2H) +0X6 H11 H(C[3]C[3]2H) +0X6 H12 H(C[3]C[3]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0X6 C24 C25 SINGLE n 1.476 0.0137 1.476 0.0137 -0X6 C23 C24 SINGLE n 1.505 0.0106 1.505 0.0106 -0X6 C23 C25 SINGLE n 1.505 0.0106 1.505 0.0106 -0X6 C21 C23 SINGLE n 1.471 0.0100 1.471 0.0100 -0X6 C21 O22 DOUBLE n 1.224 0.0100 1.224 0.0100 -0X6 N20 C21 SINGLE n 1.354 0.0118 1.354 0.0118 -0X6 C4 N20 SINGLE n 1.403 0.0134 1.403 0.0134 -0X6 C4 C5 DOUBLE y 1.394 0.0105 1.394 0.0105 -0X6 C4 N3 SINGLE y 1.337 0.0100 1.337 0.0100 -0X6 C5 C6 SINGLE y 1.388 0.0100 1.388 0.0100 -0X6 C17 N18 TRIPLE n 1.149 0.0200 1.149 0.0200 -0X6 C13 C17 SINGLE n 1.445 0.0100 1.445 0.0100 -0X6 N3 C2 DOUBLE y 1.343 0.0100 1.343 0.0100 -0X6 C14 C13 DOUBLE y 1.391 0.0100 1.391 0.0100 -0X6 C14 C15 SINGLE y 1.384 0.0104 1.384 0.0104 -0X6 C12 C13 SINGLE y 1.391 0.0100 1.391 0.0100 -0X6 C6 N7 SINGLE n 1.411 0.0105 1.411 0.0105 -0X6 C8 N7 SINGLE n 1.351 0.0126 1.351 0.0126 -0X6 C6 C1 DOUBLE y 1.389 0.0100 1.389 0.0100 -0X6 C15 CL1 SINGLE n 1.737 0.0100 1.737 0.0100 -0X6 C10 C15 DOUBLE y 1.390 0.0100 1.390 0.0100 -0X6 C11 C12 DOUBLE y 1.384 0.0104 1.384 0.0104 -0X6 C11 C10 SINGLE y 1.390 0.0100 1.390 0.0100 -0X6 C11 CL2 SINGLE n 1.737 0.0100 1.737 0.0100 -0X6 C8 C10 SINGLE n 1.499 0.0105 1.499 0.0105 -0X6 C8 O9 DOUBLE n 1.226 0.0100 1.226 0.0100 -0X6 C1 C2 SINGLE y 1.369 0.0100 1.369 0.0100 -0X6 C14 H1 SINGLE n 1.082 0.0130 0.938 0.0130 -0X6 C5 H2 SINGLE n 1.082 0.0130 0.943 0.0168 -0X6 C12 H3 SINGLE n 1.082 0.0130 0.938 0.0130 -0X6 C1 H4 SINGLE n 1.082 0.0130 0.940 0.0166 -0X6 C2 H5 SINGLE n 1.082 0.0130 0.944 0.0200 -0X6 N7 H6 SINGLE n 1.016 0.0100 0.876 0.0200 -0X6 N20 H7 SINGLE n 1.016 0.0100 0.874 0.0200 -0X6 C23 H8 SINGLE n 1.089 0.0100 0.982 0.0185 -0X6 C24 H9 SINGLE n 1.089 0.0100 0.973 0.0200 -0X6 C24 H10 SINGLE n 1.089 0.0100 0.973 0.0200 -0X6 C25 H11 SINGLE n 1.089 0.0100 0.973 0.0200 -0X6 C25 H12 SINGLE n 1.089 0.0100 0.973 0.0200 +0X6 C24 C25 SINGLE n 1.484 0.0200 1.484 0.0200 +0X6 C23 C24 SINGLE n 1.507 0.0101 1.507 0.0101 +0X6 C23 C25 SINGLE n 1.507 0.0101 1.507 0.0101 +0X6 C21 C23 SINGLE n 1.475 0.0100 1.475 0.0100 +0X6 C21 O22 DOUBLE n 1.221 0.0100 1.221 0.0100 +0X6 N20 C21 SINGLE n 1.360 0.0100 1.360 0.0100 +0X6 C4 N20 SINGLE n 1.406 0.0121 1.406 0.0121 +0X6 C4 C5 DOUBLE y 1.385 0.0131 1.385 0.0131 +0X6 C4 N3 SINGLE y 1.336 0.0112 1.336 0.0112 +0X6 C5 C6 SINGLE y 1.391 0.0119 1.391 0.0119 +0X6 C17 N18 TRIPLE n 1.143 0.0104 1.143 0.0104 +0X6 C13 C17 SINGLE n 1.447 0.0100 1.447 0.0100 +0X6 N3 C2 DOUBLE y 1.342 0.0105 1.342 0.0105 +0X6 C14 C13 DOUBLE y 1.391 0.0100 1.391 0.0100 +0X6 C14 C15 SINGLE y 1.382 0.0108 1.382 0.0108 +0X6 C12 C13 SINGLE y 1.391 0.0100 1.391 0.0100 +0X6 C6 N7 SINGLE n 1.415 0.0100 1.415 0.0100 +0X6 C8 N7 SINGLE n 1.353 0.0118 1.353 0.0118 +0X6 C6 C1 DOUBLE y 1.389 0.0100 1.389 0.0100 +0X6 C15 CL1 SINGLE n 1.736 0.0176 1.736 0.0176 +0X6 C10 C15 DOUBLE y 1.389 0.0100 1.389 0.0100 +0X6 C11 C12 DOUBLE y 1.382 0.0108 1.382 0.0108 +0X6 C11 C10 SINGLE y 1.389 0.0100 1.389 0.0100 +0X6 C11 CL2 SINGLE n 1.736 0.0176 1.736 0.0176 +0X6 C8 C10 SINGLE n 1.499 0.0100 1.499 0.0100 +0X6 C8 O9 DOUBLE n 1.226 0.0100 1.226 0.0100 +0X6 C1 C2 SINGLE y 1.366 0.0100 1.366 0.0100 +0X6 C14 H1 SINGLE n 1.085 0.0150 0.939 0.0167 +0X6 C5 H2 SINGLE n 1.085 0.0150 0.950 0.0100 +0X6 C12 H3 SINGLE n 1.085 0.0150 0.939 0.0167 +0X6 C1 H4 SINGLE n 1.085 0.0150 0.939 0.0137 +0X6 C2 H5 SINGLE n 1.085 0.0150 0.943 0.0200 +0X6 N7 H6 SINGLE n 1.013 0.0120 0.873 0.0200 +0X6 N20 H7 SINGLE n 1.013 0.0120 0.849 0.0190 +0X6 C23 H8 SINGLE n 1.092 0.0100 0.987 0.0177 +0X6 C24 H9 SINGLE n 1.092 0.0100 0.975 0.0200 +0X6 C24 H10 SINGLE n 1.092 0.0100 0.975 0.0200 +0X6 C25 H11 SINGLE n 1.092 0.0100 0.975 0.0200 +0X6 C25 H12 SINGLE n 1.092 0.0100 0.975 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -114,71 +157,72 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0X6 N20 C4 C5 123.186 2.62 -0X6 N20 C4 N3 114.908 2.68 -0X6 C5 C4 N3 121.905 1.50 -0X6 C13 C14 C15 119.639 1.50 -0X6 C13 C14 H1 120.613 1.50 -0X6 C15 C14 H1 119.748 1.50 -0X6 C4 C5 C6 119.815 1.50 -0X6 C4 C5 H2 120.523 1.50 -0X6 C6 C5 H2 119.662 1.50 -0X6 C5 C6 N7 119.585 3.00 -0X6 C5 C6 C1 120.127 2.01 -0X6 N7 C6 C1 120.288 3.00 -0X6 C12 C11 C10 121.877 1.50 -0X6 C12 C11 CL2 118.047 1.50 -0X6 C10 C11 CL2 120.076 1.50 -0X6 N7 C8 C10 115.889 1.50 -0X6 N7 C8 O9 123.170 1.50 -0X6 C10 C8 O9 120.941 1.50 -0X6 C15 C10 C11 117.511 1.50 -0X6 C15 C10 C8 121.245 1.50 -0X6 C11 C10 C8 121.245 1.50 -0X6 C13 C12 C11 119.639 1.50 -0X6 C13 C12 H3 120.613 1.50 -0X6 C11 C12 H3 119.748 1.50 -0X6 C17 C13 C14 120.272 1.50 -0X6 C17 C13 C12 120.272 1.50 -0X6 C14 C13 C12 119.457 1.50 -0X6 C4 N3 C2 116.750 1.50 -0X6 C6 C1 C2 118.708 1.50 -0X6 C6 C1 H4 120.710 1.50 -0X6 C2 C1 H4 120.581 1.50 -0X6 N3 C2 C1 122.695 1.50 -0X6 N3 C2 H5 118.554 1.50 -0X6 C1 C2 H5 118.751 1.50 -0X6 C6 N7 C8 126.750 1.50 -0X6 C6 N7 H6 116.164 1.66 -0X6 C8 N7 H6 117.086 2.38 -0X6 C14 C15 CL1 118.047 1.50 -0X6 C14 C15 C10 121.877 1.50 -0X6 CL1 C15 C10 120.076 1.50 -0X6 N18 C17 C13 177.968 1.50 -0X6 C21 N20 C4 127.418 1.50 -0X6 C21 N20 H7 117.122 1.50 -0X6 C4 N20 H7 115.461 1.88 -0X6 C23 C21 O22 122.461 1.50 -0X6 C23 C21 N20 113.970 1.50 -0X6 O22 C21 N20 123.569 1.50 -0X6 C24 C23 C25 58.261 1.50 -0X6 C24 C23 C21 117.566 1.52 -0X6 C24 C23 H8 116.898 1.50 -0X6 C25 C23 C21 117.566 1.52 -0X6 C25 C23 H8 116.898 1.50 -0X6 C21 C23 H8 115.904 1.65 -0X6 C25 C24 C23 60.870 1.50 -0X6 C25 C24 H9 117.759 1.50 -0X6 C25 C24 H10 117.759 1.50 -0X6 C23 C24 H9 117.683 1.50 -0X6 C23 C24 H10 117.683 1.50 -0X6 H9 C24 H10 114.868 1.50 -0X6 C24 C25 C23 60.870 1.50 -0X6 C24 C25 H11 117.759 1.50 -0X6 C24 C25 H12 117.759 1.50 -0X6 C23 C25 H11 117.683 1.50 -0X6 C23 C25 H12 117.683 1.50 -0X6 H11 C25 H12 114.868 1.50 +0X6 N20 C4 C5 123.347 3.00 +0X6 N20 C4 N3 114.713 3.00 +0X6 C5 C4 N3 121.940 1.50 +0X6 C13 C14 C15 119.202 1.50 +0X6 C13 C14 H1 121.002 1.50 +0X6 C15 C14 H1 119.796 1.50 +0X6 C4 C5 C6 119.802 1.50 +0X6 C4 C5 H2 120.536 1.50 +0X6 C6 C5 H2 119.661 1.50 +0X6 C5 C6 N7 119.662 3.00 +0X6 C5 C6 C1 120.029 3.00 +0X6 N7 C6 C1 120.309 3.00 +0X6 C12 C11 C10 121.686 1.50 +0X6 C12 C11 CL2 118.267 1.50 +0X6 C10 C11 CL2 120.047 1.50 +0X6 N7 C8 C10 114.668 1.50 +0X6 N7 C8 O9 123.644 1.50 +0X6 C10 C8 O9 121.688 1.50 +0X6 C15 C10 C11 117.475 1.50 +0X6 C15 C10 C8 121.263 1.50 +0X6 C11 C10 C8 121.263 1.50 +0X6 C13 C12 C11 119.202 1.50 +0X6 C13 C12 H3 121.002 1.50 +0X6 C11 C12 H3 119.796 1.50 +0X6 C17 C13 C14 119.626 1.50 +0X6 C17 C13 C12 119.626 1.50 +0X6 C14 C13 C12 120.749 1.50 +0X6 C4 N3 C2 116.743 1.50 +0X6 C6 C1 C2 118.787 1.50 +0X6 C6 C1 H4 120.623 1.50 +0X6 C2 C1 H4 120.589 1.50 +0X6 N3 C2 C1 122.699 1.50 +0X6 N3 C2 H5 118.558 1.50 +0X6 C1 C2 H5 118.743 1.50 +0X6 C6 N7 C8 126.678 2.34 +0X6 C6 N7 H6 116.264 3.00 +0X6 C8 N7 H6 117.058 3.00 +0X6 C14 C15 CL1 118.267 1.50 +0X6 C14 C15 C10 121.686 1.50 +0X6 CL1 C15 C10 120.047 1.50 +0X6 N18 C17 C13 180.000 3.00 +0X6 C21 N20 C4 126.578 3.00 +0X6 C21 N20 H7 117.447 2.73 +0X6 C4 N20 H7 115.976 3.00 +0X6 C23 C21 O22 122.478 1.50 +0X6 C23 C21 N20 115.086 1.50 +0X6 O22 C21 N20 122.436 1.50 +0X6 C24 C23 C25 58.404 1.50 +0X6 C24 C23 C21 117.288 2.28 +0X6 C24 C23 H8 116.910 1.50 +0X6 C25 C23 C21 117.288 2.28 +0X6 C25 C23 H8 116.910 1.50 +0X6 C21 C23 H8 116.972 1.50 +0X6 C25 C24 C23 60.798 1.50 +0X6 C25 C24 H9 117.797 2.46 +0X6 C25 C24 H10 117.797 2.46 +0X6 C23 C24 H9 117.689 1.50 +0X6 C23 C24 H10 117.689 1.50 +0X6 H9 C24 H10 114.685 3.00 +0X6 C24 C25 C23 60.798 1.50 +0X6 C24 C25 H11 117.797 2.46 +0X6 C24 C25 H12 117.797 2.46 +0X6 C23 C25 H11 117.689 1.50 +0X6 C23 C25 H12 117.689 1.50 +0X6 H11 C25 H12 114.685 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -189,27 +233,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0X6 sp2_sp2_5 C5 C4 N20 C21 180.000 5.0 2 -0X6 const_23 N20 C4 C5 C6 180.000 10.0 2 -0X6 const_41 C13 C14 C15 C10 0.000 10.0 2 -0X6 const_33 C6 C1 C2 N3 0.000 10.0 2 -0X6 sp2_sp2_6 C5 C4 N20 H7 0.000 5.0 2 -0X6 sp2_sp2_9 C5 C6 N7 C8 180.000 5.0 2 -0X6 const_sp2_sp2_3 C17 C13 C14 C15 180.000 5.0 2 -0X6 sp2_sp3_5 N20 C21 C23 C24 -60.000 10.0 6 -0X6 sp3_sp3_1 C21 C23 C24 C25 60.000 10.0 3 -0X6 sp3_sp3_25 H8 C23 C25 C24 -60.000 10.0 3 -0X6 const_26 C4 C5 C6 N7 180.000 10.0 2 -0X6 const_30 C2 C1 C6 N7 180.000 10.0 2 -0X6 sp2_sp2_12 C1 C6 N7 H6 180.000 5.0 2 -0X6 const_16 C8 C10 C11 CL2 0.000 10.0 2 -0X6 const_11 CL2 C11 C12 C13 180.000 10.0 2 -0X6 sp2_sp2_18 C15 C10 C8 O9 0.000 5.0 2 -0X6 sp2_sp2_20 C11 C10 C8 O9 180.000 5.0 2 -0X6 const_20 C8 C10 C15 CL1 0.000 10.0 2 -0X6 const_sp2_sp2_6 C11 C12 C13 C17 180.000 5.0 2 -0X6 const_42 C13 C14 C15 CL1 180.000 10.0 2 -0X6 const_37 C1 C2 N3 C4 0.000 10.0 2 +0X6 sp2_sp2_1 C5 C4 N20 C21 180.000 5.0 2 +0X6 const_0 N20 C4 C5 C6 180.000 0.0 1 +0X6 const_1 C6 C1 C2 N3 0.000 0.0 1 +0X6 sp2_sp2_2 O22 C21 N20 H7 180.000 5.0 2 +0X6 const_2 H1 C14 C15 C10 180.000 0.0 1 +0X6 const_3 C17 C13 C14 C15 180.000 0.0 1 +0X6 sp2_sp3_1 O22 C21 C23 H8 -120.000 20.0 6 +0X6 sp3_sp3_1 C21 C23 C24 C25 60.000 10.0 3 +0X6 sp3_sp3_2 C21 C23 C25 H11 180.000 10.0 3 +0X6 const_4 C4 C5 C6 N7 180.000 0.0 1 +0X6 const_5 C2 C1 C6 N7 180.000 0.0 1 +0X6 sp2_sp2_3 C5 C6 N7 H6 0.000 5.0 2 +0X6 const_6 C8 C10 C11 CL2 0.000 0.0 1 +0X6 const_7 CL2 C11 C12 C13 180.000 0.0 1 +0X6 sp2_sp2_4 O9 C8 N7 H6 180.000 5.0 2 +0X6 sp2_sp2_5 C15 C10 C8 O9 0.000 5.0 2 +0X6 const_8 C8 C10 C15 CL1 0.000 0.0 1 +0X6 const_9 C11 C12 C13 C17 180.000 0.0 1 +0X6 const_10 C1 C2 N3 C4 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -218,70 +261,94 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -0X6 chir_1 C23 C21 C24 C25 both +0X6 chir_1 C23 C21 C24 C25 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0X6 plan-1 C1 0.020 -0X6 plan-1 C2 0.020 -0X6 plan-1 C4 0.020 -0X6 plan-1 C5 0.020 -0X6 plan-1 C6 0.020 -0X6 plan-1 H2 0.020 -0X6 plan-1 H4 0.020 -0X6 plan-1 H5 0.020 -0X6 plan-1 N20 0.020 -0X6 plan-1 N3 0.020 -0X6 plan-1 N7 0.020 -0X6 plan-2 C10 0.020 -0X6 plan-2 C11 0.020 -0X6 plan-2 C12 0.020 -0X6 plan-2 C13 0.020 -0X6 plan-2 C14 0.020 -0X6 plan-2 C15 0.020 -0X6 plan-2 C17 0.020 -0X6 plan-2 C8 0.020 -0X6 plan-2 CL1 0.020 -0X6 plan-2 CL2 0.020 -0X6 plan-2 H1 0.020 -0X6 plan-2 H3 0.020 -0X6 plan-3 C10 0.020 -0X6 plan-3 C8 0.020 -0X6 plan-3 N7 0.020 -0X6 plan-3 O9 0.020 -0X6 plan-4 C6 0.020 -0X6 plan-4 C8 0.020 -0X6 plan-4 H6 0.020 -0X6 plan-4 N7 0.020 -0X6 plan-5 C21 0.020 -0X6 plan-5 C4 0.020 -0X6 plan-5 H7 0.020 -0X6 plan-5 N20 0.020 -0X6 plan-6 C21 0.020 -0X6 plan-6 C23 0.020 -0X6 plan-6 N20 0.020 -0X6 plan-6 O22 0.020 +0X6 plan-1 C1 0.020 +0X6 plan-1 C2 0.020 +0X6 plan-1 C4 0.020 +0X6 plan-1 C5 0.020 +0X6 plan-1 C6 0.020 +0X6 plan-1 H2 0.020 +0X6 plan-1 H4 0.020 +0X6 plan-1 H5 0.020 +0X6 plan-1 N20 0.020 +0X6 plan-1 N3 0.020 +0X6 plan-1 N7 0.020 +0X6 plan-2 C10 0.020 +0X6 plan-2 C11 0.020 +0X6 plan-2 C12 0.020 +0X6 plan-2 C13 0.020 +0X6 plan-2 C14 0.020 +0X6 plan-2 C15 0.020 +0X6 plan-2 C17 0.020 +0X6 plan-2 C8 0.020 +0X6 plan-2 CL1 0.020 +0X6 plan-2 CL2 0.020 +0X6 plan-2 H1 0.020 +0X6 plan-2 H3 0.020 +0X6 plan-3 C10 0.020 +0X6 plan-3 C8 0.020 +0X6 plan-3 N7 0.020 +0X6 plan-3 O9 0.020 +0X6 plan-4 C6 0.020 +0X6 plan-4 C8 0.020 +0X6 plan-4 H6 0.020 +0X6 plan-4 N7 0.020 +0X6 plan-5 C21 0.020 +0X6 plan-5 C4 0.020 +0X6 plan-5 H7 0.020 +0X6 plan-5 N20 0.020 +0X6 plan-6 C21 0.020 +0X6 plan-6 C23 0.020 +0X6 plan-6 N20 0.020 +0X6 plan-6 O22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0X6 ring-1 C4 YES +0X6 ring-1 C5 YES +0X6 ring-1 C6 YES +0X6 ring-1 N3 YES +0X6 ring-1 C1 YES +0X6 ring-1 C2 YES +0X6 ring-2 C14 YES +0X6 ring-2 C11 YES +0X6 ring-2 C10 YES +0X6 ring-2 C12 YES +0X6 ring-2 C13 YES +0X6 ring-2 C15 YES +0X6 ring-3 C23 NO +0X6 ring-3 C24 NO +0X6 ring-3 C25 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0X6 SMILES ACDLabs 12.01 O=C(Nc1nccc(c1)NC(=O)c2c(Cl)cc(C#N)cc2Cl)C3CC3 -0X6 InChI InChI 1.03 InChI=1S/C17H12Cl2N4O2/c18-12-5-9(8-20)6-13(19)15(12)17(25)22-11-3-4-21-14(7-11)23-16(24)10-1-2-10/h3-7,10H,1-2H2,(H2,21,22,23,24,25) -0X6 InChIKey InChI 1.03 RNSIQMSJBYJUOS-UHFFFAOYSA-N -0X6 SMILES_CANONICAL CACTVS 3.370 Clc1cc(cc(Cl)c1C(=O)Nc2ccnc(NC(=O)C3CC3)c2)C#N -0X6 SMILES CACTVS 3.370 Clc1cc(cc(Cl)c1C(=O)Nc2ccnc(NC(=O)C3CC3)c2)C#N -0X6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cnc(cc1NC(=O)c2c(cc(cc2Cl)C#N)Cl)NC(=O)C3CC3 -0X6 SMILES "OpenEye OEToolkits" 1.7.6 c1cnc(cc1NC(=O)c2c(cc(cc2Cl)C#N)Cl)NC(=O)C3CC3 +0X6 SMILES ACDLabs 12.01 "O=C(Nc1nccc(c1)NC(=O)c2c(Cl)cc(C#N)cc2Cl)C3CC3" +0X6 InChI InChI 1.03 "InChI=1S/C17H12Cl2N4O2/c18-12-5-9(8-20)6-13(19)15(12)17(25)22-11-3-4-21-14(7-11)23-16(24)10-1-2-10/h3-7,10H,1-2H2,(H2,21,22,23,24,25)" +0X6 InChIKey InChI 1.03 RNSIQMSJBYJUOS-UHFFFAOYSA-N +0X6 SMILES_CANONICAL CACTVS 3.370 "Clc1cc(cc(Cl)c1C(=O)Nc2ccnc(NC(=O)C3CC3)c2)C#N" +0X6 SMILES CACTVS 3.370 "Clc1cc(cc(Cl)c1C(=O)Nc2ccnc(NC(=O)C3CC3)c2)C#N" +0X6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cnc(cc1NC(=O)c2c(cc(cc2Cl)C#N)Cl)NC(=O)C3CC3" +0X6 SMILES "OpenEye OEToolkits" 1.7.6 "c1cnc(cc1NC(=O)c2c(cc(cc2Cl)C#N)Cl)NC(=O)C3CC3" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0X6 acedrg 243 "dictionary generator" -0X6 acedrg_database 11 "data source" -0X6 rdkit 2017.03.2 "Chemoinformatics tool" -0X6 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0X6 acedrg 326 "dictionary generator" +0X6 acedrg_database 12 "data source" +0X6 rdkit 2023.03.3 "Chemoinformatics tool" +0X6 servalcat 0.4.120 'optimization tool' diff --git a/0/0XP.cif b/0/0XP.cif index 8b7e3b333..0b5371573 100644 --- a/0/0XP.cif +++ b/0/0XP.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,105 +7,149 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0XP 0XP 2,6-dichloro-4-cyano-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide NON-POLYMER 37 26 . -# +0XP 0XP "2,6-dichloro-4-cyano-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide" NON-POLYMER 37 26 . + data_comp_0XP -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0XP C1 C CR16 0 -8.095 -10.062 -15.437 -0XP C2 C CR16 0 -8.516 -11.367 -15.531 -0XP N3 N NRD6 0 -8.887 -11.946 -16.692 -0XP C4 C CR6 0 -8.844 -11.204 -17.810 -0XP C5 C CR16 0 -8.431 -9.870 -17.796 -0XP C6 C CR6 0 -8.056 -9.286 -16.592 -0XP N7 N NH1 0 -7.634 -7.937 -16.606 -0XP C8 C C 0 -7.870 -6.982 -15.671 -0XP O9 O O 0 -8.715 -7.091 -14.788 -0XP C10 C CR6 0 -7.017 -5.749 -15.767 -0XP C11 C CR6 0 -7.574 -4.491 -16.008 -0XP C12 C CR16 0 -6.790 -3.350 -16.101 -0XP C13 C CR6 0 -5.406 -3.446 -15.954 -0XP C14 C CR16 0 -4.826 -4.691 -15.715 -0XP C15 C CR6 0 -5.630 -5.819 -15.626 -0XP CL1 CL CL 0 -4.851 -7.343 -15.327 -0XP C17 C CSP 0 -4.580 -2.264 -16.049 -0XP N18 N NSP 0 -3.957 -1.302 -16.129 -0XP CL2 CL CL 0 -9.290 -4.302 -16.202 -0XP N20 N NH1 0 -9.241 -11.869 -18.982 -0XP C21 C C 0 -8.552 -11.972 -20.149 -0XP O22 O O 0 -7.416 -11.541 -20.305 -0XP C23 C CH1 0 -9.289 -12.649 -21.231 -0XP C25 C CH2 0 -8.506 -13.494 -22.201 -0XP C26 C CH1 0 -9.382 -14.151 -21.205 -0XP F1 F F 0 -8.838 -14.839 -20.177 -0XP H1 H H 0 -7.848 -9.700 -14.606 -0XP H2 H H 0 -8.546 -11.887 -14.744 -0XP H3 H H 0 -8.406 -9.365 -18.592 -0XP H4 H H 0 -7.165 -7.694 -17.308 -0XP H5 H H 0 -7.195 -2.519 -16.262 -0XP H6 H H 0 -3.897 -4.773 -15.614 -0XP H7 H H 0 -10.024 -12.258 -18.941 -0XP H24 H H 0 -10.062 -12.168 -21.593 -0XP H8 H H 0 -8.794 -13.496 -23.130 -0XP H9 H H 0 -7.544 -13.558 -22.070 -0XP H27 H H 0 -10.211 -14.566 -21.520 +0XP C1 C1 C CR16 0 -8.442 -10.028 -15.360 +0XP C2 C2 C CR16 0 -8.947 -11.290 -15.492 +0XP N3 N3 N N20 0 -9.126 -11.895 -16.676 +0XP C4 C4 C CR6 0 -8.808 -11.218 -17.786 +0XP C5 C5 C CR16 0 -8.264 -9.941 -17.728 +0XP C6 C6 C CR6 0 -8.127 -9.296 -16.500 +0XP N7 N7 N NH1 0 -7.570 -7.988 -16.454 +0XP C8 C8 C C 0 -7.786 -6.986 -15.552 +0XP O9 O9 O O 0 -8.675 -7.040 -14.707 +0XP C10 C10 C CR6 0 -6.946 -5.743 -15.706 +0XP C11 C11 C CR6 0 -7.501 -4.470 -15.563 +0XP C12 C12 C CR16 0 -6.752 -3.320 -15.725 +0XP C13 C13 C CR6 0 -5.409 -3.425 -16.064 +0XP C14 C14 C CR16 0 -4.827 -4.674 -16.237 +0XP C15 C15 C CR6 0 -5.605 -5.806 -16.086 +0XP CL1 CL1 CL CL 0 -4.821 -7.343 -16.296 +0XP C17 C17 C CSP 0 -4.614 -2.229 -16.237 +0XP N18 N18 N NSP 0 -3.986 -1.283 -16.372 +0XP CL2 CL2 CL CL 0 -9.175 -4.260 -15.141 +0XP N20 N20 N NH1 0 -9.049 -11.995 -18.945 +0XP C21 C21 C C 0 -8.637 -11.859 -20.244 +0XP O22 O22 O O 0 -7.764 -11.073 -20.579 +0XP C23 C23 C CH1 0 -9.384 -12.672 -21.234 +0XP C25 C25 C CH2 0 -8.597 -13.383 -22.302 +0XP C26 C26 C CH1 0 -9.286 -14.185 -21.261 +0XP F1 F1 F F 0 -8.528 -14.791 -20.321 +0XP H1 H1 H H 0 -8.340 -9.649 -14.508 +0XP H2 H2 H H 0 -9.178 -11.764 -14.710 +0XP H3 H3 H H 0 -8.060 -9.468 -18.526 +0XP H4 H4 H H 0 -7.071 -7.790 -17.144 +0XP H5 H5 H H 0 -7.155 -2.481 -15.605 +0XP H6 H6 H H 0 -3.920 -4.757 -16.467 +0XP H7 H7 H H 0 -9.548 -12.663 -18.768 +0XP H24 H24 H H 0 -10.254 -12.304 -21.513 +0XP H8 H8 H H 0 -8.967 -13.397 -23.203 +0XP H9 H9 H H 0 -7.624 -13.326 -22.260 +0XP H27 H27 H H 0 -10.087 -14.676 -21.535 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0XP C1 C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +0XP C2 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|N<3>} +0XP N3 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,2|H<1>} +0XP C4 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NCH){1|C<3>,1|H<1>,1|N<3>} +0XP C5 C[6a](C[6a]C[6a]N)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>} +0XP C6 C[6a](C[6a]C[6a]H)2(NCH){1|H<1>,1|N<2>,1|N<3>} +0XP N7 N(C[6a]C[6a]2)(CC[6a]O)(H) +0XP C8 C(C[6a]C[6a]2)(NC[6a]H)(O) +0XP O9 O(CC[6a]N) +0XP C10 C[6a](C[6a]C[6a]Cl)2(CNO){1|C<3>,2|H<1>} +0XP C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(Cl){1|Cl<1>,1|C<2>,1|C<3>} +0XP C12 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +0XP C13 C[6a](C[6a]C[6a]H)2(CN){2|Cl<1>,1|C<3>} +0XP C14 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +0XP C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(Cl){1|Cl<1>,1|C<2>,1|C<3>} +0XP CL1 Cl(C[6a]C[6a]2) +0XP C17 C(C[6a]C[6a]2)(N) +0XP N18 N(CC[6a]) +0XP CL2 Cl(C[6a]C[6a]2) +0XP N20 N(C[6a]C[6a]N[6a])(CC[3]O)(H) +0XP C21 C(C[3]C[3]2H)(NC[6a]H)(O) +0XP O22 O(CC[3]N) +0XP C23 C[3](C[3]C[3]FH)(C[3]C[3]HH)(CNO)(H) +0XP C25 C[3](C[3]C[3]CH)(C[3]C[3]FH)(H)2 +0XP C26 C[3](C[3]C[3]CH)(C[3]C[3]HH)(F)(H) +0XP F1 F(C[3]C[3]2H) +0XP H1 H(C[6a]C[6a]2) +0XP H2 H(C[6a]C[6a]N[6a]) +0XP H3 H(C[6a]C[6a]2) +0XP H4 H(NC[6a]C) +0XP H5 H(C[6a]C[6a]2) +0XP H6 H(C[6a]C[6a]2) +0XP H7 H(NC[6a]C) +0XP H24 H(C[3]C[3]2C) +0XP H8 H(C[3]C[3]2H) +0XP H9 H(C[3]C[3]2H) +0XP H27 H(C[3]C[3]2F) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0XP C25 C26 SINGLE n 1.478 0.0141 1.478 0.0141 -0XP C23 C25 SINGLE n 1.506 0.0105 1.506 0.0105 -0XP C23 C26 SINGLE n 1.506 0.0101 1.506 0.0101 -0XP C26 F1 SINGLE n 1.351 0.0123 1.351 0.0123 -0XP C21 C23 SINGLE n 1.472 0.0100 1.472 0.0100 -0XP C21 O22 DOUBLE n 1.224 0.0100 1.224 0.0100 -0XP N20 C21 SINGLE n 1.354 0.0118 1.354 0.0118 -0XP C4 N20 SINGLE n 1.403 0.0134 1.403 0.0134 -0XP C4 C5 DOUBLE y 1.394 0.0105 1.394 0.0105 -0XP N3 C4 SINGLE y 1.337 0.0100 1.337 0.0100 -0XP C5 C6 SINGLE y 1.388 0.0100 1.388 0.0100 -0XP C17 N18 TRIPLE n 1.149 0.0200 1.149 0.0200 -0XP C13 C17 SINGLE n 1.445 0.0100 1.445 0.0100 -0XP C2 N3 DOUBLE y 1.343 0.0100 1.343 0.0100 -0XP C13 C14 DOUBLE y 1.391 0.0100 1.391 0.0100 -0XP C12 C13 SINGLE y 1.391 0.0100 1.391 0.0100 -0XP C14 C15 SINGLE y 1.384 0.0104 1.384 0.0104 -0XP C6 N7 SINGLE n 1.411 0.0105 1.411 0.0105 -0XP C1 C6 DOUBLE y 1.389 0.0100 1.389 0.0100 -0XP N7 C8 SINGLE n 1.351 0.0126 1.351 0.0126 -0XP C11 C12 DOUBLE y 1.384 0.0104 1.384 0.0104 -0XP C15 CL1 SINGLE n 1.737 0.0100 1.737 0.0100 -0XP C10 C15 DOUBLE y 1.390 0.0100 1.390 0.0100 -0XP C10 C11 SINGLE y 1.390 0.0100 1.390 0.0100 -0XP C11 CL2 SINGLE n 1.737 0.0100 1.737 0.0100 -0XP C8 C10 SINGLE n 1.499 0.0105 1.499 0.0105 -0XP C1 C2 SINGLE y 1.369 0.0100 1.369 0.0100 -0XP C8 O9 DOUBLE n 1.226 0.0100 1.226 0.0100 -0XP C1 H1 SINGLE n 1.082 0.0130 0.940 0.0166 -0XP C2 H2 SINGLE n 1.082 0.0130 0.944 0.0200 -0XP C5 H3 SINGLE n 1.082 0.0130 0.943 0.0168 -0XP N7 H4 SINGLE n 1.016 0.0100 0.876 0.0200 -0XP C12 H5 SINGLE n 1.082 0.0130 0.938 0.0130 -0XP C14 H6 SINGLE n 1.082 0.0130 0.938 0.0130 -0XP N20 H7 SINGLE n 1.016 0.0100 0.874 0.0200 -0XP C23 H24 SINGLE n 1.089 0.0100 0.980 0.0188 -0XP C25 H8 SINGLE n 1.089 0.0100 0.973 0.0200 -0XP C25 H9 SINGLE n 1.089 0.0100 0.973 0.0200 -0XP C26 H27 SINGLE n 1.089 0.0100 0.979 0.0179 +0XP C25 C26 SINGLE n 1.484 0.0200 1.484 0.0200 +0XP C23 C25 SINGLE n 1.498 0.0200 1.498 0.0200 +0XP C23 C26 SINGLE n 1.512 0.0200 1.512 0.0200 +0XP C26 F1 SINGLE n 1.352 0.0122 1.352 0.0122 +0XP C21 C23 SINGLE n 1.475 0.0100 1.475 0.0100 +0XP C21 O22 DOUBLE n 1.221 0.0100 1.221 0.0100 +0XP N20 C21 SINGLE n 1.360 0.0100 1.360 0.0100 +0XP C4 N20 SINGLE n 1.406 0.0121 1.406 0.0121 +0XP C4 C5 DOUBLE y 1.385 0.0131 1.385 0.0131 +0XP N3 C4 SINGLE y 1.336 0.0112 1.336 0.0112 +0XP C5 C6 SINGLE y 1.391 0.0119 1.391 0.0119 +0XP C17 N18 TRIPLE n 1.143 0.0104 1.143 0.0104 +0XP C13 C17 SINGLE n 1.447 0.0100 1.447 0.0100 +0XP C2 N3 DOUBLE y 1.342 0.0105 1.342 0.0105 +0XP C13 C14 DOUBLE y 1.391 0.0100 1.391 0.0100 +0XP C12 C13 SINGLE y 1.391 0.0100 1.391 0.0100 +0XP C14 C15 SINGLE y 1.382 0.0108 1.382 0.0108 +0XP C6 N7 SINGLE n 1.415 0.0100 1.415 0.0100 +0XP C1 C6 DOUBLE y 1.389 0.0100 1.389 0.0100 +0XP N7 C8 SINGLE n 1.353 0.0118 1.353 0.0118 +0XP C11 C12 DOUBLE y 1.382 0.0108 1.382 0.0108 +0XP C15 CL1 SINGLE n 1.736 0.0176 1.736 0.0176 +0XP C10 C15 DOUBLE y 1.389 0.0100 1.389 0.0100 +0XP C10 C11 SINGLE y 1.389 0.0100 1.389 0.0100 +0XP C11 CL2 SINGLE n 1.736 0.0176 1.736 0.0176 +0XP C8 C10 SINGLE n 1.499 0.0100 1.499 0.0100 +0XP C1 C2 SINGLE y 1.366 0.0100 1.366 0.0100 +0XP C8 O9 DOUBLE n 1.226 0.0100 1.226 0.0100 +0XP C1 H1 SINGLE n 1.085 0.0150 0.939 0.0137 +0XP C2 H2 SINGLE n 1.085 0.0150 0.943 0.0200 +0XP C5 H3 SINGLE n 1.085 0.0150 0.950 0.0100 +0XP N7 H4 SINGLE n 1.013 0.0120 0.873 0.0200 +0XP C12 H5 SINGLE n 1.085 0.0150 0.939 0.0167 +0XP C14 H6 SINGLE n 1.085 0.0150 0.939 0.0167 +0XP N20 H7 SINGLE n 1.013 0.0120 0.849 0.0190 +0XP C23 H24 SINGLE n 1.092 0.0100 0.985 0.0200 +0XP C25 H8 SINGLE n 1.092 0.0100 0.975 0.0200 +0XP C25 H9 SINGLE n 1.092 0.0100 0.975 0.0200 +0XP C26 H27 SINGLE n 1.092 0.0100 0.979 0.0194 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -114,71 +157,72 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0XP C6 C1 C2 118.708 1.50 -0XP C6 C1 H1 120.710 1.50 -0XP C2 C1 H1 120.581 1.50 -0XP N3 C2 C1 122.695 1.50 -0XP N3 C2 H2 118.554 1.50 -0XP C1 C2 H2 118.751 1.50 -0XP C4 N3 C2 116.750 1.50 -0XP N20 C4 C5 123.186 2.62 -0XP N20 C4 N3 114.908 2.68 -0XP C5 C4 N3 121.905 1.50 -0XP C4 C5 C6 119.815 1.50 -0XP C4 C5 H3 120.523 1.50 -0XP C6 C5 H3 119.662 1.50 -0XP C5 C6 N7 119.585 3.00 -0XP C5 C6 C1 120.127 2.01 -0XP N7 C6 C1 120.288 3.00 -0XP C6 N7 C8 126.750 1.50 -0XP C6 N7 H4 116.164 1.66 -0XP C8 N7 H4 117.086 2.38 -0XP N7 C8 C10 115.889 1.50 -0XP N7 C8 O9 123.170 1.50 -0XP C10 C8 O9 120.941 1.50 -0XP C15 C10 C11 117.511 1.50 -0XP C15 C10 C8 121.245 1.50 -0XP C11 C10 C8 121.245 1.50 -0XP C12 C11 C10 121.877 1.50 -0XP C12 C11 CL2 118.047 1.50 -0XP C10 C11 CL2 120.076 1.50 -0XP C13 C12 C11 119.639 1.50 -0XP C13 C12 H5 120.613 1.50 -0XP C11 C12 H5 119.748 1.50 -0XP C17 C13 C14 120.272 1.50 -0XP C17 C13 C12 120.272 1.50 -0XP C14 C13 C12 119.457 1.50 -0XP C13 C14 C15 119.639 1.50 -0XP C13 C14 H6 120.613 1.50 -0XP C15 C14 H6 119.748 1.50 -0XP C14 C15 CL1 118.047 1.50 -0XP C14 C15 C10 121.877 1.50 -0XP CL1 C15 C10 120.076 1.50 -0XP N18 C17 C13 177.968 1.50 -0XP C21 N20 C4 127.418 1.50 -0XP C21 N20 H7 117.122 1.50 -0XP C4 N20 H7 115.461 1.88 -0XP C23 C21 O22 122.461 1.50 -0XP C23 C21 N20 113.970 1.50 -0XP O22 C21 N20 123.569 1.50 -0XP C25 C23 C26 59.195 1.50 -0XP C25 C23 C21 117.574 1.59 -0XP C25 C23 H24 116.470 1.50 -0XP C26 C23 C21 117.948 1.97 -0XP C26 C23 H24 116.309 2.12 -0XP C21 C23 H24 115.904 1.65 -0XP C26 C25 C23 60.123 1.50 -0XP C26 C25 H8 117.826 1.50 -0XP C26 C25 H9 117.826 1.50 -0XP C23 C25 H8 117.554 1.50 -0XP C23 C25 H9 117.554 1.50 -0XP H8 C25 H9 114.868 1.50 -0XP C25 C26 C23 60.123 1.50 -0XP C25 C26 F1 119.484 1.69 -0XP C25 C26 H27 117.826 1.50 -0XP C23 C26 F1 118.906 1.88 -0XP C23 C26 H27 117.657 1.50 -0XP F1 C26 H27 109.471 3.00 +0XP C6 C1 C2 118.787 1.50 +0XP C6 C1 H1 120.623 1.50 +0XP C2 C1 H1 120.589 1.50 +0XP N3 C2 C1 122.699 1.50 +0XP N3 C2 H2 118.558 1.50 +0XP C1 C2 H2 118.743 1.50 +0XP C4 N3 C2 116.743 1.50 +0XP N20 C4 C5 123.347 3.00 +0XP N20 C4 N3 114.713 3.00 +0XP C5 C4 N3 121.940 1.50 +0XP C4 C5 C6 119.802 1.50 +0XP C4 C5 H3 120.536 1.50 +0XP C6 C5 H3 119.661 1.50 +0XP C5 C6 N7 119.662 3.00 +0XP C5 C6 C1 120.029 3.00 +0XP N7 C6 C1 120.309 3.00 +0XP C6 N7 C8 126.678 2.34 +0XP C6 N7 H4 116.264 3.00 +0XP C8 N7 H4 117.058 3.00 +0XP N7 C8 C10 114.668 1.50 +0XP N7 C8 O9 123.644 1.50 +0XP C10 C8 O9 121.688 1.50 +0XP C15 C10 C11 117.475 1.50 +0XP C15 C10 C8 121.263 1.50 +0XP C11 C10 C8 121.263 1.50 +0XP C12 C11 C10 121.686 1.50 +0XP C12 C11 CL2 118.267 1.50 +0XP C10 C11 CL2 120.047 1.50 +0XP C13 C12 C11 119.202 1.50 +0XP C13 C12 H5 121.002 1.50 +0XP C11 C12 H5 119.796 1.50 +0XP C17 C13 C14 119.626 1.50 +0XP C17 C13 C12 119.626 1.50 +0XP C14 C13 C12 120.749 1.50 +0XP C13 C14 C15 119.202 1.50 +0XP C13 C14 H6 121.002 1.50 +0XP C15 C14 H6 119.796 1.50 +0XP C14 C15 CL1 118.267 1.50 +0XP C14 C15 C10 121.686 1.50 +0XP CL1 C15 C10 120.047 1.50 +0XP N18 C17 C13 180.000 3.00 +0XP C21 N20 C4 126.578 3.00 +0XP C21 N20 H7 117.447 2.73 +0XP C4 N20 H7 115.976 3.00 +0XP C23 C21 O22 123.028 1.50 +0XP C23 C21 N20 114.209 1.50 +0XP O22 C21 N20 122.762 1.50 +0XP C25 C23 C26 59.203 1.50 +0XP C25 C23 C21 117.728 2.36 +0XP C25 C23 H24 116.220 1.51 +0XP C26 C23 C21 118.475 3.00 +0XP C26 C23 H24 115.981 3.00 +0XP C21 C23 H24 115.968 1.92 +0XP C26 C25 C23 60.482 1.50 +0XP C26 C25 H8 117.743 1.50 +0XP C26 C25 H9 117.743 1.50 +0XP C23 C25 H8 117.652 1.50 +0XP C23 C25 H9 117.652 1.50 +0XP H8 C25 H9 114.850 2.58 +0XP C25 C26 C23 60.482 1.50 +0XP C25 C26 F1 119.835 3.00 +0XP C25 C26 H27 117.794 1.50 +0XP C23 C26 F1 119.165 1.97 +0XP C23 C26 H27 117.701 1.50 +0XP F1 C26 H27 116.710 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -189,28 +233,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0XP const_41 C6 C1 C2 N3 0.000 10.0 2 -0XP const_22 C2 C1 C6 N7 180.000 10.0 2 -0XP const_19 CL2 C11 C12 C13 180.000 10.0 2 -0XP const_14 C11 C12 C13 C17 180.000 10.0 2 -0XP const_11 C17 C13 C14 C15 180.000 10.0 2 -0XP sp2_sp2_10 C5 C6 N7 H4 0.000 5.0 2 -0XP const_sp2_sp2_6 C13 C14 C15 CL1 180.000 5.0 2 -0XP sp2_sp2_6 C5 C4 N20 H7 0.000 5.0 2 -0XP const_35 C1 C2 N3 C4 0.000 10.0 2 -0XP sp2_sp3_4 N20 C21 C23 C25 180.000 10.0 6 -0XP sp3_sp3_5 C21 C23 C25 H8 60.000 10.0 3 -0XP sp3_sp3_26 H24 C23 C26 F1 60.000 10.0 3 -0XP sp3_sp3_13 H8 C25 C26 C23 180.000 10.0 3 -0XP const_34 N20 C4 N3 C2 180.000 10.0 2 -0XP sp2_sp2_8 N3 C4 N20 H7 180.000 5.0 2 -0XP const_31 N20 C4 C5 C6 180.000 10.0 2 -0XP const_26 C4 C5 C6 N7 180.000 10.0 2 -0XP sp2_sp2_12 C1 C6 N7 H4 180.000 5.0 2 -0XP const_38 C15 C10 C11 CL2 180.000 10.0 2 -0XP sp2_sp2_20 C11 C10 C8 O9 180.000 5.0 2 -0XP sp2_sp2_19 C11 C10 C8 N7 0.000 5.0 2 -0XP const_sp2_sp2_4 C8 C10 C15 CL1 0.000 5.0 2 +0XP const_0 C6 C1 C2 N3 0.000 0.0 1 +0XP const_1 C2 C1 C6 N7 180.000 0.0 1 +0XP const_2 CL2 C11 C12 C13 180.000 0.0 1 +0XP const_3 C11 C12 C13 C17 180.000 0.0 1 +0XP const_4 C17 C13 C14 C15 180.000 0.0 1 +0XP const_5 C13 C14 C15 CL1 180.000 0.0 1 +0XP sp2_sp2_1 O22 C21 N20 H7 180.000 5.0 2 +0XP const_6 C1 C2 N3 C4 0.000 0.0 1 +0XP sp2_sp3_1 O22 C21 C23 C26 120.000 20.0 6 +0XP sp3_sp3_1 C21 C23 C25 C26 -60.000 10.0 3 +0XP sp3_sp3_2 C21 C23 C26 F1 180.000 10.0 3 +0XP sp3_sp3_3 C23 C25 C26 F1 60.000 10.0 3 +0XP const_7 N20 C4 N3 C2 180.000 0.0 1 +0XP sp2_sp2_2 C5 C4 N20 H7 0.000 5.0 2 +0XP const_8 N20 C4 C5 C6 180.000 0.0 1 +0XP const_9 C4 C5 C6 N7 180.000 0.0 1 +0XP sp2_sp2_3 C5 C6 N7 H4 0.000 5.0 2 +0XP sp2_sp2_4 O9 C8 N7 H4 180.000 5.0 2 +0XP sp2_sp2_5 C15 C10 C8 O9 0.000 5.0 2 +0XP const_10 C8 C10 C11 CL2 0.000 0.0 1 +0XP const_11 C8 C10 C15 CL1 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -219,71 +263,95 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -0XP chir_1 C23 C26 C21 C25 negative -0XP chir_2 C26 F1 C23 C25 negative +0XP chir_1 C23 C26 C21 C25 negative +0XP chir_2 C26 F1 C23 C25 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0XP plan-1 C1 0.020 -0XP plan-1 C2 0.020 -0XP plan-1 C4 0.020 -0XP plan-1 C5 0.020 -0XP plan-1 C6 0.020 -0XP plan-1 H1 0.020 -0XP plan-1 H2 0.020 -0XP plan-1 H3 0.020 -0XP plan-1 N20 0.020 -0XP plan-1 N3 0.020 -0XP plan-1 N7 0.020 -0XP plan-2 C10 0.020 -0XP plan-2 C11 0.020 -0XP plan-2 C12 0.020 -0XP plan-2 C13 0.020 -0XP plan-2 C14 0.020 -0XP plan-2 C15 0.020 -0XP plan-2 C17 0.020 -0XP plan-2 C8 0.020 -0XP plan-2 CL1 0.020 -0XP plan-2 CL2 0.020 -0XP plan-2 H5 0.020 -0XP plan-2 H6 0.020 -0XP plan-3 C6 0.020 -0XP plan-3 C8 0.020 -0XP plan-3 H4 0.020 -0XP plan-3 N7 0.020 -0XP plan-4 C10 0.020 -0XP plan-4 C8 0.020 -0XP plan-4 N7 0.020 -0XP plan-4 O9 0.020 -0XP plan-5 C21 0.020 -0XP plan-5 C4 0.020 -0XP plan-5 H7 0.020 -0XP plan-5 N20 0.020 -0XP plan-6 C21 0.020 -0XP plan-6 C23 0.020 -0XP plan-6 N20 0.020 -0XP plan-6 O22 0.020 +0XP plan-1 C1 0.020 +0XP plan-1 C2 0.020 +0XP plan-1 C4 0.020 +0XP plan-1 C5 0.020 +0XP plan-1 C6 0.020 +0XP plan-1 H1 0.020 +0XP plan-1 H2 0.020 +0XP plan-1 H3 0.020 +0XP plan-1 N20 0.020 +0XP plan-1 N3 0.020 +0XP plan-1 N7 0.020 +0XP plan-2 C10 0.020 +0XP plan-2 C11 0.020 +0XP plan-2 C12 0.020 +0XP plan-2 C13 0.020 +0XP plan-2 C14 0.020 +0XP plan-2 C15 0.020 +0XP plan-2 C17 0.020 +0XP plan-2 C8 0.020 +0XP plan-2 CL1 0.020 +0XP plan-2 CL2 0.020 +0XP plan-2 H5 0.020 +0XP plan-2 H6 0.020 +0XP plan-3 C6 0.020 +0XP plan-3 C8 0.020 +0XP plan-3 H4 0.020 +0XP plan-3 N7 0.020 +0XP plan-4 C10 0.020 +0XP plan-4 C8 0.020 +0XP plan-4 N7 0.020 +0XP plan-4 O9 0.020 +0XP plan-5 C21 0.020 +0XP plan-5 C4 0.020 +0XP plan-5 H7 0.020 +0XP plan-5 N20 0.020 +0XP plan-6 C21 0.020 +0XP plan-6 C23 0.020 +0XP plan-6 N20 0.020 +0XP plan-6 O22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0XP ring-1 C1 YES +0XP ring-1 C2 YES +0XP ring-1 N3 YES +0XP ring-1 C4 YES +0XP ring-1 C5 YES +0XP ring-1 C6 YES +0XP ring-2 C10 YES +0XP ring-2 C11 YES +0XP ring-2 C12 YES +0XP ring-2 C13 YES +0XP ring-2 C14 YES +0XP ring-2 C15 YES +0XP ring-3 C23 NO +0XP ring-3 C25 NO +0XP ring-3 C26 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0XP SMILES ACDLabs 12.01 O=C(Nc1nccc(c1)NC(=O)c2c(Cl)cc(C#N)cc2Cl)C3CC3F -0XP InChI InChI 1.03 InChI=1S/C17H11Cl2FN4O2/c18-11-3-8(7-21)4-12(19)15(11)17(26)23-9-1-2-22-14(5-9)24-16(25)10-6-13(10)20/h1-5,10,13H,6H2,(H2,22,23,24,25,26)/t10-,13+/m0/s1 -0XP InChIKey InChI 1.03 TZBYGJGLZFYXII-GXFFZTMASA-N -0XP SMILES_CANONICAL CACTVS 3.370 F[C@@H]1C[C@@H]1C(=O)Nc2cc(NC(=O)c3c(Cl)cc(cc3Cl)C#N)ccn2 -0XP SMILES CACTVS 3.370 F[CH]1C[CH]1C(=O)Nc2cc(NC(=O)c3c(Cl)cc(cc3Cl)C#N)ccn2 -0XP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cnc(cc1NC(=O)c2c(cc(cc2Cl)C#N)Cl)NC(=O)[C@H]3C[C@H]3F -0XP SMILES "OpenEye OEToolkits" 1.7.6 c1cnc(cc1NC(=O)c2c(cc(cc2Cl)C#N)Cl)NC(=O)C3CC3F +0XP SMILES ACDLabs 12.01 "O=C(Nc1nccc(c1)NC(=O)c2c(Cl)cc(C#N)cc2Cl)C3CC3F" +0XP InChI InChI 1.03 "InChI=1S/C17H11Cl2FN4O2/c18-11-3-8(7-21)4-12(19)15(11)17(26)23-9-1-2-22-14(5-9)24-16(25)10-6-13(10)20/h1-5,10,13H,6H2,(H2,22,23,24,25,26)/t10-,13+/m0/s1" +0XP InChIKey InChI 1.03 TZBYGJGLZFYXII-GXFFZTMASA-N +0XP SMILES_CANONICAL CACTVS 3.370 "F[C@@H]1C[C@@H]1C(=O)Nc2cc(NC(=O)c3c(Cl)cc(cc3Cl)C#N)ccn2" +0XP SMILES CACTVS 3.370 "F[CH]1C[CH]1C(=O)Nc2cc(NC(=O)c3c(Cl)cc(cc3Cl)C#N)ccn2" +0XP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cnc(cc1NC(=O)c2c(cc(cc2Cl)C#N)Cl)NC(=O)[C@H]3C[C@H]3F" +0XP SMILES "OpenEye OEToolkits" 1.7.6 "c1cnc(cc1NC(=O)c2c(cc(cc2Cl)C#N)Cl)NC(=O)C3CC3F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0XP acedrg 243 "dictionary generator" -0XP acedrg_database 11 "data source" -0XP rdkit 2017.03.2 "Chemoinformatics tool" -0XP refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0XP acedrg 326 "dictionary generator" +0XP acedrg_database 12 "data source" +0XP rdkit 2023.03.3 "Chemoinformatics tool" +0XP servalcat 0.4.120 'optimization tool' diff --git a/0/0Y4.cif b/0/0Y4.cif index 3bf0262e2..4e7080041 100644 --- a/0/0Y4.cif +++ b/0/0Y4.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,130 +7,186 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0Y4 0Y4 N-[5-({3-cyano-7-[(1-methyl-1H-imidazol-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl}amino)-2-methylphenyl]acetamide NON-POLYMER 49 30 . -# +0Y4 0Y4 "N-[5-({3-cyano-7-[(1-methyl-1H-imidazol-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl}amino)-2-methylphenyl]acetamide" NON-POLYMER 49 30 . + data_comp_0Y4 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0Y4 C1 C CH3 0 27.066 57.099 8.833 -0Y4 C2 C CR6 0 26.693 57.441 7.418 -0Y4 C3 C CR16 0 26.399 58.761 7.062 -0Y4 C7 C CR6 0 26.619 56.462 6.411 -0Y4 C9 C C 0 27.878 54.316 6.200 -0Y4 C11 C CH3 0 29.109 55.020 5.698 -0Y4 C13 C CR6 0 25.981 58.072 2.231 -0Y4 C14 C CR16 0 25.313 58.628 1.065 -0Y4 C15 C CR6 0 25.671 58.179 -0.215 -0Y4 N18 N NRD6 0 26.959 57.133 2.129 -0Y4 C19 C CR5 0 28.186 55.810 0.449 -0Y4 C20 C CR15 0 28.091 55.793 -0.941 -0Y4 C22 C CSP 0 29.051 55.043 1.273 -0Y4 N23 N NSP 0 29.697 54.374 1.950 -0Y4 N29 N NRD5 0 23.367 59.715 -2.636 -0Y4 C30 C CH3 0 20.199 58.762 -1.205 -0Y4 C4 C CR16 0 26.052 59.098 5.763 -0Y4 C5 C CR6 0 25.995 58.118 4.780 -0Y4 C6 C CR16 0 26.271 56.789 5.102 -0Y4 N8 N NH1 0 26.923 55.113 6.740 -0Y4 O10 O O 0 27.759 53.099 6.119 -0Y4 N12 N NH1 0 25.625 58.507 3.456 -0Y4 N16 N NT 0 26.663 57.222 -0.266 -0Y4 C17 C CR56 0 27.252 56.742 0.868 -0Y4 N21 N NRD5 0 27.177 56.639 -1.386 -0Y4 N24 N NH1 0 25.081 58.661 -1.379 -0Y4 C25 C CR5 0 23.744 58.912 -1.619 -0Y4 C26 C CR15 0 22.661 58.438 -0.941 -0Y4 N27 N NR5 0 21.589 58.975 -1.568 -0Y4 C28 C CR15 0 22.061 59.736 -2.583 -0Y4 H1 H H 0 27.202 57.913 9.344 -0Y4 H2 H H 0 27.885 56.577 8.836 -0Y4 H3 H H 0 26.353 56.579 9.240 -0Y4 H4 H H 0 26.438 59.437 7.719 -0Y4 H5 H H 0 29.809 54.369 5.528 -0Y4 H6 H H 0 29.416 55.656 6.365 -0Y4 H7 H H 0 28.902 55.491 4.874 -0Y4 H8 H H 0 24.643 59.280 1.171 -0Y4 H9 H H 0 28.611 55.249 -1.509 -0Y4 H10 H H 0 20.153 58.198 -0.417 -0Y4 H11 H H 0 19.736 58.329 -1.938 -0Y4 H12 H H 0 19.780 59.615 -1.016 -0Y4 H13 H H 0 25.857 59.993 5.544 -0Y4 H14 H H 0 26.231 56.114 4.439 -0Y4 H15 H H 0 26.423 54.752 7.360 -0Y4 H16 H H 0 25.050 59.161 3.441 -0Y4 H17 H H 0 25.626 58.824 -2.042 -0Y4 H18 H H 0 22.631 57.860 -0.189 -0Y4 H19 H H 0 21.514 60.218 -3.173 +0Y4 C1 C1 C CH3 0 26.529 57.104 9.057 +0Y4 C2 C2 C CR6 0 26.285 57.362 7.586 +0Y4 C3 C3 C CR16 0 25.615 58.524 7.201 +0Y4 C7 C7 C CR6 0 26.702 56.473 6.570 +0Y4 C9 C9 C C 0 28.173 54.249 6.474 +0Y4 C11 C11 C CH3 0 28.491 54.198 5.004 +0Y4 C13 C13 C CR6 0 25.867 57.880 2.279 +0Y4 C14 C14 C CR16 0 25.161 58.422 1.156 +0Y4 C15 C15 C CR6 0 25.466 57.983 -0.123 +0Y4 N18 N18 N N20 0 26.887 57.038 2.108 +0Y4 C19 C19 C CR5 0 28.244 55.834 0.383 +0Y4 C20 C20 C CR15 0 28.148 55.806 -0.974 +0Y4 C22 C22 C CSP 0 29.194 55.149 1.187 +0Y4 N23 N23 N NSP 0 29.962 54.596 1.829 +0Y4 N29 N29 N N20 0 23.376 59.414 -2.858 +0Y4 C30 C30 C CH3 0 20.429 60.622 -1.116 +0Y4 C4 C4 C CR16 0 25.367 58.815 5.876 +0Y4 C5 C5 C CR6 0 25.779 57.942 4.881 +0Y4 C6 C6 C CR16 0 26.462 56.787 5.230 +0Y4 N8 N8 N NH1 0 27.400 55.275 6.946 +0Y4 O10 O10 O O 0 28.619 53.381 7.223 +0Y4 N12 N12 N NH1 0 25.493 58.312 3.530 +0Y4 N16 N16 N NH0 0 26.547 57.126 -0.254 +0Y4 C17 C17 C CR56 0 27.222 56.673 0.847 +0Y4 N21 N21 N N20 0 27.130 56.576 -1.379 +0Y4 N24 N24 N NH1 0 24.831 58.372 -1.307 +0Y4 C25 C25 C CR5 0 23.632 59.064 -1.571 +0Y4 C26 C26 C CR15 0 22.593 59.429 -0.746 +0Y4 N27 N27 N NH0 0 21.693 60.049 -1.554 +0Y4 C28 C28 C CR15 0 22.212 60.018 -2.832 +0Y4 H1 H1 H H 0 26.291 57.888 9.581 +0Y4 H2 H2 H H 0 27.469 56.903 9.201 +0Y4 H3 H3 H H 0 25.991 56.348 9.349 +0Y4 H4 H4 H H 0 25.324 59.129 7.865 +0Y4 H5 H5 H H 0 29.129 53.489 4.833 +0Y4 H6 H6 H H 0 28.868 55.045 4.722 +0Y4 H7 H7 H H 0 27.680 54.023 4.503 +0Y4 H8 H8 H H 0 24.514 59.088 1.290 +0Y4 H9 H9 H H 0 28.715 55.315 -1.550 +0Y4 H10 H10 H H 0 20.096 60.127 -0.349 +0Y4 H11 H11 H H 0 19.782 60.572 -1.840 +0Y4 H12 H12 H H 0 20.564 61.552 -0.867 +0Y4 H13 H13 H H 0 24.912 59.608 5.648 +0Y4 H14 H14 H H 0 26.727 56.193 4.562 +0Y4 H15 H15 H H 0 27.225 55.057 7.771 +0Y4 H16 H16 H H 0 24.939 58.982 3.483 +0Y4 H17 H17 H H 0 25.285 58.131 -2.012 +0Y4 H18 H18 H H 0 22.490 59.310 0.189 +0Y4 H19 H19 H H 0 21.789 60.378 -3.587 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0Y4 C1 C(C[6a]C[6a]2)(H)3 +0Y4 C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CH3){1|C<3>,2|H<1>} +0Y4 C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|N<3>} +0Y4 C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCH){1|C<3>,1|H<1>,1|N<3>} +0Y4 C9 C(NC[6a]H)(CH3)(O) +0Y4 C11 C(CNO)(H)3 +0Y4 C13 C[6](N[6]C[5a,6])(C[6]C[6]H)(NC[6a]H){1|C<3>,2|N<3>} +0Y4 C14 C[6](C[6]N[5a,6]N)(C[6]N[6]N)(H){1|C<3>,1|N<2>} +0Y4 C15 C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(NC[5a]H){1|N<2>,1|N<3>,2|C<3>} +0Y4 N18 N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]N){1|C<2>,1|H<1>,1|N<2>,2|C<3>} +0Y4 C19 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)(CN){2|C<3>} +0Y4 C20 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(H){1|C<3>,1|N<2>} +0Y4 C22 C(C[5a]C[5a,6]C[5a])(N) +0Y4 N23 N(CC[5a]) +0Y4 N29 N[5a](C[5a]C[5a]N)(C[5a]N[5a]H){1|C<4>,1|H<1>} +0Y4 C30 C(N[5a]C[5a]2)(H)3 +0Y4 C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +0Y4 C5 C[6a](C[6a]C[6a]H)2(NC[6]H){1|C<3>,1|H<1>,1|N<3>} +0Y4 C6 C[6a](C[6a]C[6a]N)2(H){1|C<3>,1|C<4>,1|H<1>} +0Y4 N8 N(C[6a]C[6a]2)(CCO)(H) +0Y4 O10 O(CCN) +0Y4 N12 N(C[6]C[6]N[6])(C[6a]C[6a]2)(H) +0Y4 N16 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]N){1|C<2>,1|C<3>,2|H<1>} +0Y4 C17 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]){1|C<3>,1|H<1>,2|N<3>} +0Y4 N21 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|C<3>,1|N<2>,1|N<3>} +0Y4 N24 N(C[5a]C[5a]N[5a])(C[6]N[5a,6]C[6])(H) +0Y4 C25 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NC[6]H){1|C<4>,1|H<1>} +0Y4 C26 C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|H<1>} +0Y4 N27 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CH3){1|N<3>} +0Y4 C28 C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|H<1>,1|N<3>} +0Y4 H1 H(CC[6a]HH) +0Y4 H2 H(CC[6a]HH) +0Y4 H3 H(CC[6a]HH) +0Y4 H4 H(C[6a]C[6a]2) +0Y4 H5 H(CCHH) +0Y4 H6 H(CCHH) +0Y4 H7 H(CCHH) +0Y4 H8 H(C[6]C[6]2) +0Y4 H9 H(C[5a]C[5a]N[5a]) +0Y4 H10 H(CN[5a]HH) +0Y4 H11 H(CN[5a]HH) +0Y4 H12 H(CN[5a]HH) +0Y4 H13 H(C[6a]C[6a]2) +0Y4 H14 H(C[6a]C[6a]2) +0Y4 H15 H(NC[6a]C) +0Y4 H16 H(NC[6a]C[6]) +0Y4 H17 H(NC[5a]C[6]) +0Y4 H18 H(C[5a]C[5a]N[5a]) +0Y4 H19 H(C[5a]N[5a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0Y4 N29 C28 DOUBLE y 1.307 0.0100 1.307 0.0100 -0Y4 N29 C25 SINGLE y 1.350 0.0200 1.350 0.0200 -0Y4 N27 C28 SINGLE y 1.349 0.0200 1.349 0.0200 -0Y4 N24 C25 SINGLE n 1.377 0.0194 1.377 0.0194 -0Y4 C25 C26 DOUBLE y 1.363 0.0100 1.363 0.0100 -0Y4 C30 N27 SINGLE n 1.452 0.0200 1.452 0.0200 -0Y4 C26 N27 SINGLE y 1.353 0.0200 1.353 0.0200 -0Y4 C15 N24 SINGLE n 1.388 0.0200 1.388 0.0200 -0Y4 C20 N21 DOUBLE y 1.315 0.0104 1.315 0.0104 -0Y4 N16 N21 SINGLE y 1.366 0.0181 1.366 0.0181 -0Y4 C19 C20 SINGLE y 1.371 0.0200 1.371 0.0200 -0Y4 C15 N16 SINGLE y 1.379 0.0122 1.379 0.0122 -0Y4 N16 C17 SINGLE y 1.372 0.0113 1.372 0.0113 -0Y4 C14 C15 DOUBLE y 1.398 0.0160 1.398 0.0160 -0Y4 C19 C17 DOUBLE y 1.399 0.0200 1.399 0.0200 -0Y4 C19 C22 SINGLE n 1.420 0.0100 1.420 0.0100 -0Y4 N18 C17 SINGLE y 1.345 0.0116 1.345 0.0116 -0Y4 C13 C14 SINGLE y 1.430 0.0200 1.430 0.0200 -0Y4 C22 N23 TRIPLE n 1.149 0.0200 1.149 0.0200 -0Y4 C13 N18 DOUBLE y 1.327 0.0200 1.327 0.0200 -0Y4 C13 N12 SINGLE n 1.338 0.0122 1.338 0.0122 -0Y4 C5 N12 SINGLE n 1.424 0.0108 1.424 0.0108 -0Y4 C5 C6 DOUBLE y 1.391 0.0100 1.391 0.0100 -0Y4 C4 C5 SINGLE y 1.386 0.0100 1.386 0.0100 -0Y4 C7 C6 SINGLE y 1.390 0.0100 1.390 0.0100 -0Y4 C9 C11 SINGLE n 1.501 0.0141 1.501 0.0141 -0Y4 C3 C4 DOUBLE y 1.383 0.0100 1.383 0.0100 -0Y4 C9 O10 DOUBLE n 1.226 0.0169 1.226 0.0169 -0Y4 C9 N8 SINGLE n 1.353 0.0110 1.353 0.0110 -0Y4 C7 N8 SINGLE n 1.419 0.0123 1.419 0.0123 -0Y4 C2 C7 DOUBLE y 1.401 0.0100 1.401 0.0100 -0Y4 C2 C3 SINGLE y 1.393 0.0100 1.393 0.0100 -0Y4 C1 C2 SINGLE n 1.499 0.0139 1.499 0.0139 -0Y4 C1 H1 SINGLE n 1.089 0.0100 0.971 0.0135 -0Y4 C1 H2 SINGLE n 1.089 0.0100 0.971 0.0135 -0Y4 C1 H3 SINGLE n 1.089 0.0100 0.971 0.0135 -0Y4 C3 H4 SINGLE n 1.082 0.0130 0.943 0.0173 -0Y4 C11 H5 SINGLE n 1.089 0.0100 0.971 0.0140 -0Y4 C11 H6 SINGLE n 1.089 0.0100 0.971 0.0140 -0Y4 C11 H7 SINGLE n 1.089 0.0100 0.971 0.0140 -0Y4 C14 H8 SINGLE n 1.082 0.0130 0.941 0.0156 -0Y4 C20 H9 SINGLE n 1.082 0.0130 0.943 0.0179 -0Y4 C30 H10 SINGLE n 1.089 0.0100 0.969 0.0162 -0Y4 C30 H11 SINGLE n 1.089 0.0100 0.969 0.0162 -0Y4 C30 H12 SINGLE n 1.089 0.0100 0.969 0.0162 -0Y4 C4 H13 SINGLE n 1.082 0.0130 0.942 0.0183 -0Y4 C6 H14 SINGLE n 1.082 0.0130 0.949 0.0200 -0Y4 N8 H15 SINGLE n 1.016 0.0100 0.874 0.0200 -0Y4 N12 H16 SINGLE n 1.016 0.0100 0.870 0.0200 -0Y4 N24 H17 SINGLE n 1.016 0.0100 0.873 0.0200 -0Y4 C26 H18 SINGLE n 1.082 0.0130 0.949 0.0172 -0Y4 C28 H19 SINGLE n 1.082 0.0130 0.938 0.0100 +0Y4 N29 C28 DOUBLE y 1.312 0.0100 1.312 0.0100 +0Y4 N29 C25 SINGLE y 1.351 0.0200 1.351 0.0200 +0Y4 N27 C28 SINGLE y 1.383 0.0200 1.383 0.0200 +0Y4 N24 C25 SINGLE n 1.398 0.0145 1.398 0.0145 +0Y4 C25 C26 DOUBLE y 1.371 0.0172 1.371 0.0172 +0Y4 C30 N27 SINGLE n 1.454 0.0200 1.454 0.0200 +0Y4 C26 N27 SINGLE y 1.360 0.0100 1.360 0.0100 +0Y4 C15 N24 SINGLE n 1.375 0.0196 1.375 0.0196 +0Y4 C20 N21 DOUBLE y 1.336 0.0200 1.336 0.0200 +0Y4 N16 N21 SINGLE y 1.380 0.0124 1.380 0.0124 +0Y4 C19 C20 SINGLE y 1.361 0.0187 1.361 0.0187 +0Y4 C15 N16 SINGLE n 1.382 0.0100 1.382 0.0100 +0Y4 N16 C17 SINGLE y 1.361 0.0194 1.361 0.0194 +0Y4 C14 C15 DOUBLE n 1.378 0.0162 1.378 0.0162 +0Y4 C19 C17 DOUBLE y 1.403 0.0200 1.403 0.0200 +0Y4 C19 C22 SINGLE n 1.421 0.0100 1.421 0.0100 +0Y4 N18 C17 SINGLE n 1.350 0.0100 1.350 0.0100 +0Y4 C13 C14 SINGLE n 1.412 0.0200 1.412 0.0200 +0Y4 C22 N23 TRIPLE n 1.143 0.0100 1.143 0.0100 +0Y4 C13 N18 DOUBLE n 1.325 0.0125 1.325 0.0125 +0Y4 C13 N12 SINGLE n 1.344 0.0189 1.344 0.0189 +0Y4 C5 N12 SINGLE n 1.419 0.0107 1.419 0.0107 +0Y4 C5 C6 DOUBLE y 1.386 0.0100 1.386 0.0100 +0Y4 C4 C5 SINGLE y 1.387 0.0127 1.387 0.0127 +0Y4 C7 C6 SINGLE y 1.391 0.0100 1.391 0.0100 +0Y4 C9 C11 SINGLE n 1.500 0.0160 1.500 0.0160 +0Y4 C3 C4 DOUBLE y 1.383 0.0100 1.383 0.0100 +0Y4 C9 O10 DOUBLE n 1.226 0.0167 1.226 0.0167 +0Y4 C9 N8 SINGLE n 1.353 0.0115 1.353 0.0115 +0Y4 C7 N8 SINGLE n 1.421 0.0100 1.421 0.0100 +0Y4 C2 C7 DOUBLE y 1.401 0.0100 1.401 0.0100 +0Y4 C2 C3 SINGLE y 1.394 0.0100 1.394 0.0100 +0Y4 C1 C2 SINGLE n 1.495 0.0200 1.495 0.0200 +0Y4 C1 H1 SINGLE n 1.092 0.0100 0.972 0.0144 +0Y4 C1 H2 SINGLE n 1.092 0.0100 0.972 0.0144 +0Y4 C1 H3 SINGLE n 1.092 0.0100 0.972 0.0144 +0Y4 C3 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +0Y4 C11 H5 SINGLE n 1.092 0.0100 0.969 0.0173 +0Y4 C11 H6 SINGLE n 1.092 0.0100 0.969 0.0173 +0Y4 C11 H7 SINGLE n 1.092 0.0100 0.969 0.0173 +0Y4 C14 H8 SINGLE n 1.085 0.0150 0.942 0.0196 +0Y4 C20 H9 SINGLE n 1.085 0.0150 0.946 0.0200 +0Y4 C30 H10 SINGLE n 1.092 0.0100 0.972 0.0165 +0Y4 C30 H11 SINGLE n 1.092 0.0100 0.972 0.0165 +0Y4 C30 H12 SINGLE n 1.092 0.0100 0.972 0.0165 +0Y4 C4 H13 SINGLE n 1.085 0.0150 0.942 0.0183 +0Y4 C6 H14 SINGLE n 1.085 0.0150 0.946 0.0200 +0Y4 N8 H15 SINGLE n 1.013 0.0120 0.879 0.0200 +0Y4 N12 H16 SINGLE n 1.013 0.0120 0.869 0.0200 +0Y4 N24 H17 SINGLE n 1.013 0.0120 0.870 0.0200 +0Y4 C26 H18 SINGLE n 1.085 0.0150 0.950 0.0200 +0Y4 C28 H19 SINGLE n 1.085 0.0150 0.937 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -139,91 +194,92 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0Y4 C2 C1 H1 109.584 1.50 -0Y4 C2 C1 H2 109.584 1.50 -0Y4 C2 C1 H3 109.584 1.50 -0Y4 H1 C1 H2 109.348 1.50 -0Y4 H1 C1 H3 109.348 1.50 -0Y4 H2 C1 H3 109.348 1.50 -0Y4 C7 C2 C3 117.467 1.50 -0Y4 C7 C2 C1 121.755 1.50 -0Y4 C3 C2 C1 120.779 1.50 -0Y4 C4 C3 C2 121.101 1.50 -0Y4 C4 C3 H4 119.464 1.50 -0Y4 C2 C3 H4 119.434 1.50 -0Y4 C6 C7 N8 120.428 1.50 -0Y4 C6 C7 C2 121.102 1.50 -0Y4 N8 C7 C2 118.471 1.52 -0Y4 C11 C9 O10 121.781 1.50 -0Y4 C11 C9 N8 115.097 1.50 -0Y4 O10 C9 N8 123.122 1.50 -0Y4 C9 C11 H5 109.546 1.50 -0Y4 C9 C11 H6 109.546 1.50 -0Y4 C9 C11 H7 109.546 1.50 -0Y4 H5 C11 H6 109.365 1.50 -0Y4 H5 C11 H7 109.365 1.50 -0Y4 H6 C11 H7 109.365 1.50 -0Y4 C14 C13 N18 121.837 1.66 -0Y4 C14 C13 N12 120.084 2.97 -0Y4 N18 C13 N12 118.079 1.93 -0Y4 C15 C14 C13 119.734 1.50 -0Y4 C15 C14 H8 120.640 1.50 -0Y4 C13 C14 H8 119.626 2.56 -0Y4 N24 C15 N16 119.615 3.00 -0Y4 N24 C15 C14 120.770 3.00 -0Y4 N16 C15 C14 119.615 3.00 -0Y4 C17 N18 C13 112.368 1.50 -0Y4 C20 C19 C17 105.990 1.50 -0Y4 C20 C19 C22 127.628 1.90 -0Y4 C17 C19 C22 126.382 2.25 -0Y4 N21 C20 C19 110.501 1.50 -0Y4 N21 C20 H9 123.743 1.55 -0Y4 C19 C20 H9 125.756 2.15 -0Y4 C19 C22 N23 178.257 1.50 -0Y4 C28 N29 C25 104.858 1.50 -0Y4 N27 C30 H10 109.448 1.50 -0Y4 N27 C30 H11 109.448 1.50 -0Y4 N27 C30 H12 109.448 1.50 -0Y4 H10 C30 H11 109.448 1.52 -0Y4 H10 C30 H12 109.448 1.52 -0Y4 H11 C30 H12 109.448 1.52 -0Y4 C5 C4 C3 120.277 1.50 -0Y4 C5 C4 H13 119.721 1.50 -0Y4 C3 C4 H13 120.002 1.50 -0Y4 N12 C5 C6 119.409 2.62 -0Y4 N12 C5 C4 119.437 2.48 -0Y4 C6 C5 C4 121.154 1.50 -0Y4 C5 C6 C7 118.900 1.76 -0Y4 C5 C6 H14 120.596 1.50 -0Y4 C7 C6 H14 120.505 1.50 -0Y4 C9 N8 C7 127.479 2.59 -0Y4 C9 N8 H15 116.576 1.78 -0Y4 C7 N8 H15 115.950 2.41 -0Y4 C13 N12 C5 128.163 3.00 -0Y4 C13 N12 H16 115.337 3.00 -0Y4 C5 N12 H16 116.500 2.81 -0Y4 N21 N16 C15 109.471 3.00 -0Y4 N21 N16 C17 111.210 1.50 -0Y4 C15 N16 C17 109.471 3.00 -0Y4 N16 C17 C19 109.176 1.50 -0Y4 N16 C17 N18 123.587 1.50 -0Y4 C19 C17 N18 127.237 1.50 -0Y4 C20 N21 N16 104.585 1.50 -0Y4 C25 N24 C15 127.886 1.50 -0Y4 C25 N24 H17 115.997 1.50 -0Y4 C15 N24 H17 116.117 2.17 -0Y4 N29 C25 N24 120.670 3.00 -0Y4 N29 C25 C26 111.662 1.50 -0Y4 N24 C25 C26 127.668 3.00 -0Y4 C25 C26 N27 105.248 1.50 -0Y4 C25 C26 H18 129.052 2.46 -0Y4 N27 C26 H18 125.700 1.86 -0Y4 C28 N27 C30 127.324 1.50 -0Y4 C28 N27 C26 106.901 1.50 -0Y4 C30 N27 C26 125.776 1.50 -0Y4 N29 C28 N27 111.331 1.50 -0Y4 N29 C28 H19 124.694 2.34 -0Y4 N27 C28 H19 123.975 1.50 +0Y4 C2 C1 H1 109.579 1.50 +0Y4 C2 C1 H2 109.579 1.50 +0Y4 C2 C1 H3 109.579 1.50 +0Y4 H1 C1 H2 109.334 1.91 +0Y4 H1 C1 H3 109.334 1.91 +0Y4 H2 C1 H3 109.334 1.91 +0Y4 C7 C2 C3 117.469 1.50 +0Y4 C7 C2 C1 121.703 1.50 +0Y4 C3 C2 C1 120.828 1.50 +0Y4 C4 C3 C2 121.043 1.50 +0Y4 C4 C3 H4 119.475 1.50 +0Y4 C2 C3 H4 119.482 1.50 +0Y4 C6 C7 N8 120.441 1.50 +0Y4 C6 C7 C2 121.166 1.50 +0Y4 N8 C7 C2 118.394 2.08 +0Y4 C11 C9 O10 121.839 1.50 +0Y4 C11 C9 N8 115.125 1.50 +0Y4 O10 C9 N8 123.036 1.50 +0Y4 C9 C11 H5 109.598 1.50 +0Y4 C9 C11 H6 109.598 1.50 +0Y4 C9 C11 H7 109.598 1.50 +0Y4 H5 C11 H6 109.363 2.66 +0Y4 H5 C11 H7 109.363 2.66 +0Y4 H6 C11 H7 109.363 2.66 +0Y4 C14 C13 N18 121.883 1.50 +0Y4 C14 C13 N12 118.234 3.00 +0Y4 N18 C13 N12 119.883 2.35 +0Y4 C15 C14 C13 119.907 2.73 +0Y4 C15 C14 H8 120.555 1.50 +0Y4 C13 C14 H8 119.539 3.00 +0Y4 N24 C15 N16 117.608 3.00 +0Y4 N24 C15 C14 122.514 3.00 +0Y4 N16 C15 C14 119.878 3.00 +0Y4 C17 N18 C13 116.327 1.50 +0Y4 C20 C19 C17 107.494 3.00 +0Y4 C20 C19 C22 127.013 3.00 +0Y4 C17 C19 C22 125.493 3.00 +0Y4 N21 C20 C19 109.593 3.00 +0Y4 N21 C20 H9 124.881 1.50 +0Y4 C19 C20 H9 125.526 3.00 +0Y4 C19 C22 N23 180.000 3.00 +0Y4 C28 N29 C25 104.925 1.50 +0Y4 N27 C30 H10 109.477 1.50 +0Y4 N27 C30 H11 109.477 1.50 +0Y4 N27 C30 H12 109.477 1.50 +0Y4 H10 C30 H11 109.457 2.81 +0Y4 H10 C30 H12 109.457 2.81 +0Y4 H11 C30 H12 109.457 2.81 +0Y4 C5 C4 C3 120.366 1.50 +0Y4 C5 C4 H13 119.690 1.50 +0Y4 C3 C4 H13 119.944 1.50 +0Y4 N12 C5 C6 119.374 3.00 +0Y4 N12 C5 C4 119.524 3.00 +0Y4 C6 C5 C4 121.102 1.50 +0Y4 C5 C6 C7 118.854 3.00 +0Y4 C5 C6 H14 120.757 1.50 +0Y4 C7 C6 H14 120.389 1.50 +0Y4 C9 N8 C7 127.315 3.00 +0Y4 C9 N8 H15 116.643 3.00 +0Y4 C7 N8 H15 116.042 3.00 +0Y4 C13 N12 C5 128.355 3.00 +0Y4 C13 N12 H16 115.096 3.00 +0Y4 C5 N12 H16 116.547 3.00 +0Y4 N21 N16 C15 130.292 3.00 +0Y4 N21 N16 C17 108.921 2.28 +0Y4 C15 N16 C17 120.787 3.00 +0Y4 N16 C17 C19 107.633 1.50 +0Y4 N16 C17 N18 121.219 3.00 +0Y4 C19 C17 N18 131.148 3.00 +0Y4 C20 N21 N16 106.359 3.00 +0Y4 C25 N24 C15 126.812 3.00 +0Y4 C25 N24 H17 116.744 1.50 +0Y4 C15 N24 H17 116.444 3.00 +0Y4 N29 C25 N24 120.820 3.00 +0Y4 N29 C25 C26 111.673 1.50 +0Y4 N24 C25 C26 127.507 3.00 +0Y4 C25 C26 N27 105.274 1.50 +0Y4 C25 C26 H18 128.979 3.00 +0Y4 N27 C26 H18 125.747 3.00 +0Y4 C28 N27 C30 127.688 3.00 +0Y4 C28 N27 C26 107.177 1.73 +0Y4 C30 N27 C26 125.135 2.56 +0Y4 N29 C28 N27 110.952 3.00 +0Y4 N29 C28 H19 124.304 3.00 +0Y4 N27 C28 H19 124.745 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -234,112 +290,149 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0Y4 sp2_sp3_13 C7 C2 C1 H1 150.000 10.0 6 -0Y4 const_sp2_sp2_7 C22 C19 C20 N21 180.000 5.0 2 -0Y4 other_tor_1 N23 C22 C19 C20 90.000 10.0 1 -0Y4 const_50 N16 C17 C19 C22 180.000 10.0 2 -0Y4 const_sp2_sp2_9 C19 C20 N21 N16 0.000 5.0 2 -0Y4 const_48 N24 C25 N29 C28 180.000 10.0 2 -0Y4 const_13 N27 C28 N29 C25 0.000 10.0 2 -0Y4 sp2_sp3_1 C28 N27 C30 H10 150.000 10.0 6 -0Y4 const_40 C3 C4 C5 N12 180.000 10.0 2 -0Y4 const_37 N12 C5 C6 C7 180.000 10.0 2 -0Y4 sp2_sp2_29 C6 C5 N12 C13 180.000 5.0 2 -0Y4 const_55 C1 C2 C3 C4 180.000 10.0 2 -0Y4 const_30 C1 C2 C7 N8 0.000 10.0 2 -0Y4 const_sp2_sp2_1 C19 C17 N16 N21 0.000 5.0 2 -0Y4 const_12 C15 N16 N21 C20 180.000 10.0 2 -0Y4 sp2_sp2_17 N29 C25 N24 C15 0.000 5.0 2 -0Y4 const_25 N24 C25 C26 N27 180.000 10.0 2 -0Y4 const_20 C25 C26 N27 C30 180.000 10.0 2 -0Y4 const_16 N29 C28 N27 C30 180.000 10.0 2 -0Y4 const_43 C2 C3 C4 C5 0.000 10.0 2 -0Y4 const_32 C5 C6 C7 N8 180.000 10.0 2 -0Y4 sp2_sp2_37 C6 C7 N8 C9 180.000 5.0 2 -0Y4 sp2_sp2_33 C11 C9 N8 C7 180.000 5.0 2 -0Y4 sp2_sp3_7 O10 C9 C11 H5 0.000 10.0 6 -0Y4 sp2_sp2_25 C14 C13 N12 C5 180.000 5.0 2 -0Y4 sp2_sp2_3 N12 C13 C14 C15 180.000 5.0 2 -0Y4 sp2_sp2_24 N12 C13 N18 C17 180.000 5.0 2 -0Y4 sp2_sp2_6 C13 C14 C15 N24 180.000 5.0 2 -0Y4 sp2_sp2_12 N24 C15 N16 N21 0.000 5.0 2 -0Y4 sp2_sp2_19 N16 C15 N24 C25 180.000 5.0 2 -0Y4 sp2_sp2_13 N16 C17 N18 C13 0.000 5.0 2 +0Y4 sp2_sp3_1 C7 C2 C1 H1 150.000 20.0 6 +0Y4 const_0 C22 C19 C20 N21 180.000 0.0 1 +0Y4 const_1 N16 C17 C19 C22 180.000 0.0 1 +0Y4 const_2 C19 C20 N21 N16 0.000 0.0 1 +0Y4 const_3 N24 C25 N29 C28 180.000 0.0 1 +0Y4 const_4 N27 C28 N29 C25 0.000 0.0 1 +0Y4 sp2_sp3_2 C28 N27 C30 H10 150.000 20.0 6 +0Y4 const_5 C3 C4 C5 N12 180.000 0.0 1 +0Y4 const_6 N12 C5 C6 C7 180.000 0.0 1 +0Y4 sp2_sp2_1 C6 C5 N12 C13 180.000 5.0 2 +0Y4 const_7 C1 C2 C3 C4 180.000 0.0 1 +0Y4 const_8 C1 C2 C7 N8 0.000 0.0 1 +0Y4 const_9 C19 C17 N16 N21 0.000 0.0 1 +0Y4 const_10 C15 N16 N21 C20 180.000 0.0 1 +0Y4 sp2_sp2_2 N29 C25 N24 C15 0.000 5.0 2 +0Y4 const_11 N24 C25 C26 N27 180.000 0.0 1 +0Y4 const_12 C25 C26 N27 C30 180.000 0.0 1 +0Y4 const_13 N29 C28 N27 C30 180.000 0.0 1 +0Y4 const_14 C2 C3 C4 C5 0.000 0.0 1 +0Y4 const_15 C5 C6 C7 N8 180.000 0.0 1 +0Y4 sp2_sp2_3 C6 C7 N8 C9 180.000 5.0 2 +0Y4 sp2_sp2_4 C11 C9 N8 C7 180.000 5.0 2 +0Y4 sp2_sp3_3 O10 C9 C11 H5 0.000 20.0 6 +0Y4 sp2_sp2_5 C14 C13 N12 C5 180.000 5.0 2 +0Y4 sp2_sp2_6 N12 C13 C14 C15 180.000 5.0 1 +0Y4 sp2_sp2_7 N12 C13 N18 C17 180.000 5.0 1 +0Y4 sp2_sp2_8 C13 C14 C15 N24 180.000 5.0 1 +0Y4 sp2_sp2_9 N24 C15 N16 N21 0.000 5.0 1 +0Y4 sp2_sp2_10 N16 C15 N24 C25 180.000 5.0 2 +0Y4 sp2_sp2_11 N16 C17 N18 C13 0.000 5.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0Y4 plan-1 C13 0.020 -0Y4 plan-1 C14 0.020 -0Y4 plan-1 C15 0.020 -0Y4 plan-1 C17 0.020 -0Y4 plan-1 C19 0.020 -0Y4 plan-1 C20 0.020 -0Y4 plan-1 C22 0.020 -0Y4 plan-1 H8 0.020 -0Y4 plan-1 H9 0.020 -0Y4 plan-1 N12 0.020 -0Y4 plan-1 N16 0.020 -0Y4 plan-1 N18 0.020 -0Y4 plan-1 N21 0.020 -0Y4 plan-1 N24 0.020 -0Y4 plan-2 C25 0.020 -0Y4 plan-2 C26 0.020 -0Y4 plan-2 C28 0.020 -0Y4 plan-2 C30 0.020 -0Y4 plan-2 H18 0.020 -0Y4 plan-2 H19 0.020 -0Y4 plan-2 N24 0.020 -0Y4 plan-2 N27 0.020 -0Y4 plan-2 N29 0.020 -0Y4 plan-3 C1 0.020 -0Y4 plan-3 C2 0.020 -0Y4 plan-3 C3 0.020 -0Y4 plan-3 C4 0.020 -0Y4 plan-3 C5 0.020 -0Y4 plan-3 C6 0.020 -0Y4 plan-3 C7 0.020 -0Y4 plan-3 H13 0.020 -0Y4 plan-3 H14 0.020 -0Y4 plan-3 H4 0.020 -0Y4 plan-3 N12 0.020 -0Y4 plan-3 N8 0.020 -0Y4 plan-4 C11 0.020 -0Y4 plan-4 C9 0.020 -0Y4 plan-4 N8 0.020 -0Y4 plan-4 O10 0.020 -0Y4 plan-5 C7 0.020 -0Y4 plan-5 C9 0.020 -0Y4 plan-5 H15 0.020 -0Y4 plan-5 N8 0.020 -0Y4 plan-6 C13 0.020 -0Y4 plan-6 C5 0.020 -0Y4 plan-6 H16 0.020 -0Y4 plan-6 N12 0.020 -0Y4 plan-7 C15 0.020 -0Y4 plan-7 C25 0.020 -0Y4 plan-7 H17 0.020 -0Y4 plan-7 N24 0.020 +0Y4 plan-1 C15 0.020 +0Y4 plan-1 C17 0.020 +0Y4 plan-1 C19 0.020 +0Y4 plan-1 C20 0.020 +0Y4 plan-1 C22 0.020 +0Y4 plan-1 H9 0.020 +0Y4 plan-1 N16 0.020 +0Y4 plan-1 N18 0.020 +0Y4 plan-1 N21 0.020 +0Y4 plan-2 C25 0.020 +0Y4 plan-2 C26 0.020 +0Y4 plan-2 C28 0.020 +0Y4 plan-2 C30 0.020 +0Y4 plan-2 H18 0.020 +0Y4 plan-2 H19 0.020 +0Y4 plan-2 N24 0.020 +0Y4 plan-2 N27 0.020 +0Y4 plan-2 N29 0.020 +0Y4 plan-3 C1 0.020 +0Y4 plan-3 C2 0.020 +0Y4 plan-3 C3 0.020 +0Y4 plan-3 C4 0.020 +0Y4 plan-3 C5 0.020 +0Y4 plan-3 C6 0.020 +0Y4 plan-3 C7 0.020 +0Y4 plan-3 H13 0.020 +0Y4 plan-3 H14 0.020 +0Y4 plan-3 H4 0.020 +0Y4 plan-3 N12 0.020 +0Y4 plan-3 N8 0.020 +0Y4 plan-4 C11 0.020 +0Y4 plan-4 C9 0.020 +0Y4 plan-4 N8 0.020 +0Y4 plan-4 O10 0.020 +0Y4 plan-5 C13 0.020 +0Y4 plan-5 C14 0.020 +0Y4 plan-5 N12 0.020 +0Y4 plan-5 N18 0.020 +0Y4 plan-6 C13 0.020 +0Y4 plan-6 C14 0.020 +0Y4 plan-6 C15 0.020 +0Y4 plan-6 H8 0.020 +0Y4 plan-7 C14 0.020 +0Y4 plan-7 C15 0.020 +0Y4 plan-7 N16 0.020 +0Y4 plan-7 N24 0.020 +0Y4 plan-8 C7 0.020 +0Y4 plan-8 C9 0.020 +0Y4 plan-8 H15 0.020 +0Y4 plan-8 N8 0.020 +0Y4 plan-9 C13 0.020 +0Y4 plan-9 C5 0.020 +0Y4 plan-9 H16 0.020 +0Y4 plan-9 N12 0.020 +0Y4 plan-10 C15 0.020 +0Y4 plan-10 C25 0.020 +0Y4 plan-10 H17 0.020 +0Y4 plan-10 N24 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0Y4 ring-1 C19 YES +0Y4 ring-1 C20 YES +0Y4 ring-1 N16 YES +0Y4 ring-1 C17 YES +0Y4 ring-1 N21 YES +0Y4 ring-2 N29 YES +0Y4 ring-2 C25 YES +0Y4 ring-2 C26 YES +0Y4 ring-2 N27 YES +0Y4 ring-2 C28 YES +0Y4 ring-3 C2 YES +0Y4 ring-3 C3 YES +0Y4 ring-3 C7 YES +0Y4 ring-3 C4 YES +0Y4 ring-3 C5 YES +0Y4 ring-3 C6 YES +0Y4 ring-4 C13 NO +0Y4 ring-4 C14 NO +0Y4 ring-4 C15 NO +0Y4 ring-4 N18 NO +0Y4 ring-4 N16 NO +0Y4 ring-4 C17 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0Y4 SMILES ACDLabs 12.01 O=C(Nc1c(ccc(c1)Nc2nc4c(C#N)cnn4c(c2)Nc3ncn(c3)C)C)C -0Y4 InChI InChI 1.03 InChI=1S/C20H19N9O/c1-12-4-5-15(6-16(12)24-13(2)30)25-17-7-19(26-18-10-28(3)11-22-18)29-20(27-17)14(8-21)9-23-29/h4-7,9-11,26H,1-3H3,(H,24,30)(H,25,27) -0Y4 InChIKey InChI 1.03 BVIIISKMMOOOPF-UHFFFAOYSA-N -0Y4 SMILES_CANONICAL CACTVS 3.370 Cn1cnc(Nc2cc(Nc3ccc(C)c(NC(C)=O)c3)nc4n2ncc4C#N)c1 -0Y4 SMILES CACTVS 3.370 Cn1cnc(Nc2cc(Nc3ccc(C)c(NC(C)=O)c3)nc4n2ncc4C#N)c1 -0Y4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 Cc1ccc(cc1NC(=O)C)Nc2cc(n3c(n2)c(cn3)C#N)Nc4cn(cn4)C -0Y4 SMILES "OpenEye OEToolkits" 1.7.6 Cc1ccc(cc1NC(=O)C)Nc2cc(n3c(n2)c(cn3)C#N)Nc4cn(cn4)C +0Y4 SMILES ACDLabs 12.01 "O=C(Nc1c(ccc(c1)Nc2nc4c(C#N)cnn4c(c2)Nc3ncn(c3)C)C)C" +0Y4 InChI InChI 1.03 "InChI=1S/C20H19N9O/c1-12-4-5-15(6-16(12)24-13(2)30)25-17-7-19(26-18-10-28(3)11-22-18)29-20(27-17)14(8-21)9-23-29/h4-7,9-11,26H,1-3H3,(H,24,30)(H,25,27)" +0Y4 InChIKey InChI 1.03 BVIIISKMMOOOPF-UHFFFAOYSA-N +0Y4 SMILES_CANONICAL CACTVS 3.370 "Cn1cnc(Nc2cc(Nc3ccc(C)c(NC(C)=O)c3)nc4n2ncc4C#N)c1" +0Y4 SMILES CACTVS 3.370 "Cn1cnc(Nc2cc(Nc3ccc(C)c(NC(C)=O)c3)nc4n2ncc4C#N)c1" +0Y4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1NC(=O)C)Nc2cc(n3c(n2)c(cn3)C#N)Nc4cn(cn4)C" +0Y4 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1NC(=O)C)Nc2cc(n3c(n2)c(cn3)C#N)Nc4cn(cn4)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0Y4 acedrg 243 "dictionary generator" -0Y4 acedrg_database 11 "data source" -0Y4 rdkit 2017.03.2 "Chemoinformatics tool" -0Y4 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0Y4 acedrg 326 "dictionary generator" +0Y4 acedrg_database 12 "data source" +0Y4 rdkit 2023.03.3 "Chemoinformatics tool" +0Y4 servalcat 0.4.120 'optimization tool' diff --git a/0/0YV.cif b/0/0YV.cif index a021036e4..a6a4a62f2 100644 --- a/0/0YV.cif +++ b/0/0YV.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,135 +7,194 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0YV 0YV "2,2'-{benzene-1,3-diylbis[ethyne-2,1-diyl(5-bromobenzene-3,1-diyl)]}diethanamine" NON-POLYMER 52 30 . -# +0YV 0YV "2,2'-{benzene-1,3-diylbis[ethyne-2,1-diyl(5-bromobenzene-3,1-diyl)]}diethanamine" NON-POLYMER 52 30 . + data_comp_0YV -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0YV NAA N NT2 0 40.448 32.135 66.512 -0YV CAS C CH2 0 39.435 33.083 66.046 -0YV CAU C CH2 0 39.369 33.146 64.524 -0YV CBC C CR6 0 38.908 31.845 63.910 -0YV CAQ C CR16 0 39.816 30.987 63.300 -0YV CAN C CR16 0 37.562 31.482 63.947 -0YV CAW C CR6 0 37.145 30.289 63.383 -0YV BRC BR BR 0 35.306 29.818 63.445 -0YV CAL C CR16 0 38.044 29.436 62.776 -0YV CBA C CR6 0 39.398 29.778 62.728 -0YV CAG C CSP 0 40.352 28.905 62.101 -0YV CAE C CSP 0 41.153 28.212 61.545 -0YV CAY C CR6 0 42.069 27.343 60.859 -0YV CAP C CR16 0 43.434 27.636 60.835 -0YV CAJ C CR16 0 41.609 26.192 60.207 -0YV CAI C CR16 0 42.495 25.360 59.550 -0YV CAK C CR16 0 43.845 25.653 59.528 -0YV CAZ C CR6 0 44.332 26.798 60.172 -0YV CAF C CSP 0 45.735 27.109 60.152 -0YV CAH C CSP 0 46.914 27.313 60.182 -0YV CBB C CR6 0 48.321 27.601 60.142 -0YV CAR C CR16 0 48.845 28.666 60.887 -0YV CAM C CR16 0 49.185 26.827 59.364 -0YV CAX C CR6 0 50.533 27.122 59.342 -0YV BRD BR BR 0 51.703 26.065 58.282 -0YV CAO C CR16 0 51.047 28.175 60.079 -0YV CBD C CR6 0 50.202 28.961 60.863 -0YV CAV C CH2 0 50.754 30.113 61.670 -0YV CAT C CH2 0 50.929 31.379 60.839 -0YV NAB N NT2 0 49.647 31.910 60.374 -0YV H1 H H 0 40.495 32.153 67.399 -0YV H2 H H 0 41.247 32.369 66.202 -0YV H4 H H 0 39.643 33.975 66.400 -0YV H5 H H 0 38.558 32.814 66.398 -0YV H6 H H 0 40.258 33.373 64.176 -0YV H7 H H 0 38.753 33.863 64.261 -0YV H8 H H 0 40.728 31.226 63.272 -0YV H9 H H 0 36.936 32.052 64.356 -0YV H10 H H 0 37.749 28.631 62.399 -0YV H11 H H 0 43.754 28.411 61.272 -0YV H12 H H 0 40.692 25.984 60.217 -0YV H13 H H 0 42.177 24.588 59.114 -0YV H14 H H 0 44.441 25.081 59.077 -0YV H15 H H 0 48.269 29.196 61.416 -0YV H16 H H 0 48.851 26.112 58.861 -0YV H17 H H 0 51.968 28.363 60.052 -0YV H18 H H 0 51.623 29.856 62.047 -0YV H19 H H 0 50.148 30.303 62.418 -0YV H20 H H 0 51.496 31.182 60.062 -0YV H21 H H 0 51.382 32.063 61.380 -0YV H22 H H 0 49.767 32.703 59.993 -0YV H23 H H 0 49.100 32.029 61.063 +0YV NAA NAA N N32 0 8.959 -3.389 1.476 +0YV CAS CAS C CH2 0 8.669 -2.704 0.216 +0YV CAU CAU C CH2 0 8.344 -1.226 0.399 +0YV CBC CBC C CR6 0 7.003 -0.976 1.056 +0YV CAQ CAQ C CR16 0 5.843 -0.865 0.292 +0YV CAN CAN C CR16 0 6.904 -0.847 2.439 +0YV CAW CAW C CR6 0 5.681 -0.619 3.032 +0YV BRC BRC BR BR 0 5.582 -0.451 4.921 +0YV CAL CAL C CR16 0 4.528 -0.509 2.284 +0YV CBA CBA C CR6 0 4.605 -0.633 0.897 +0YV CAG CAG C CSP 0 3.422 -0.523 0.091 +0YV CAE CAE C CSP 0 2.434 -0.431 -0.577 +0YV CAY CAY C CR6 0 1.245 -0.320 -1.373 +0YV CAP CAP C CR16 0 0.018 -0.072 -0.763 +0YV CAJ CAJ C CR16 0 1.303 -0.458 -2.763 +0YV CAI CAI C CR16 0 0.151 -0.349 -3.522 +0YV CAK CAK C CR16 0 -1.066 -0.102 -2.914 +0YV CAZ CAZ C CR6 0 -1.143 0.039 -1.525 +0YV CAF CAF C CSP 0 -2.401 0.295 -0.884 +0YV CAH CAH C CSP 0 -3.448 0.508 -0.347 +0YV CBB CBB C CR6 0 -4.705 0.763 0.299 +0YV CAR CAR C CR16 0 -5.872 0.874 -0.462 +0YV CAM CAM C CR16 0 -4.772 0.900 1.685 +0YV CAX CAX C CR6 0 -5.992 1.145 2.277 +0YV BRD BRD BR BR 0 -6.088 1.333 4.164 +0YV CAO CAO C CR16 0 -7.145 1.254 1.530 +0YV CBD CBD C CR6 0 -7.101 1.122 0.145 +0YV CAV CAV C CH2 0 -8.363 1.241 -0.683 +0YV CAT CAT C CH2 0 -8.691 2.670 -1.100 +0YV NAB NAB N N32 0 -7.744 3.218 -2.072 +0YV H1 H1 H H 0 9.050 -4.254 1.332 +0YV H2 H2 H H 0 9.717 -3.099 1.824 +0YV H4 H4 H H 0 9.447 -2.791 -0.374 +0YV H5 H5 H H 0 7.911 -3.149 -0.216 +0YV H6 H6 H H 0 9.050 -0.814 0.938 +0YV H7 H7 H H 0 8.357 -0.792 -0.479 +0YV H8 H8 H H 0 5.899 -0.950 -0.648 +0YV H9 H9 H H 0 7.676 -0.919 2.970 +0YV H10 H10 H H 0 3.704 -0.353 2.705 +0YV H11 H11 H H 0 -0.027 0.023 0.176 +0YV H12 H12 H H 0 2.129 -0.627 -3.185 +0YV H13 H13 H H 0 0.197 -0.444 -4.462 +0YV H14 H14 H H 0 -1.847 -0.029 -3.438 +0YV H15 H15 H H 0 -5.831 0.781 -1.402 +0YV H16 H16 H H 0 -3.997 0.828 2.211 +0YV H17 H17 H H 0 -7.966 1.422 1.956 +0YV H18 H18 H H 0 -9.118 0.883 -0.171 +0YV H19 H19 H H 0 -8.273 0.692 -1.489 +0YV H20 H20 H H 0 -8.693 3.244 -0.306 +0YV H21 H21 H H 0 -9.589 2.693 -1.491 +0YV H22 H22 H H 0 -7.919 4.070 -2.211 +0YV H23 H23 H H 0 -7.816 2.804 -2.848 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0YV NAA N(CCHH)(H)2 +0YV CAS C(CC[6a]HH)(NHH)(H)2 +0YV CAU C(C[6a]C[6a]2)(CHHN)(H)2 +0YV CBC C[6a](C[6a]C[6a]H)2(CCHH){1|Br<1>,1|C<2>,1|C<3>} +0YV CAQ C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +0YV CAN C[6a](C[6a]C[6a]Br)(C[6a]C[6a]C)(H){1|C<3>,2|H<1>} +0YV CAW C[6a](C[6a]C[6a]H)2(Br){1|C<2>,1|C<3>,1|C<4>} +0YV BRC Br(C[6a]C[6a]2) +0YV CAL C[6a](C[6a]C[6a]Br)(C[6a]C[6a]C)(H){1|C<3>,2|H<1>} +0YV CBA C[6a](C[6a]C[6a]H)2(CC){1|Br<1>,1|C<3>,1|C<4>} +0YV CAG C(C[6a]C[6a]2)(CC[6a]) +0YV CAE C(C[6a]C[6a]2)(CC[6a]) +0YV CAY C[6a](C[6a]C[6a]H)2(CC){1|C<2>,1|C<3>,1|H<1>} +0YV CAP C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +0YV CAJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +0YV CAI C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|C<2>} +0YV CAK C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +0YV CAZ C[6a](C[6a]C[6a]H)2(CC){1|C<2>,1|C<3>,1|H<1>} +0YV CAF C(C[6a]C[6a]2)(CC[6a]) +0YV CAH C(C[6a]C[6a]2)(CC[6a]) +0YV CBB C[6a](C[6a]C[6a]H)2(CC){1|Br<1>,1|C<3>,1|C<4>} +0YV CAR C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +0YV CAM C[6a](C[6a]C[6a]Br)(C[6a]C[6a]C)(H){1|C<3>,2|H<1>} +0YV CAX C[6a](C[6a]C[6a]H)2(Br){1|C<2>,1|C<3>,1|C<4>} +0YV BRD Br(C[6a]C[6a]2) +0YV CAO C[6a](C[6a]C[6a]Br)(C[6a]C[6a]C)(H){1|C<3>,2|H<1>} +0YV CBD C[6a](C[6a]C[6a]H)2(CCHH){1|Br<1>,1|C<2>,1|C<3>} +0YV CAV C(C[6a]C[6a]2)(CHHN)(H)2 +0YV CAT C(CC[6a]HH)(NHH)(H)2 +0YV NAB N(CCHH)(H)2 +0YV H1 H(NCH) +0YV H2 H(NCH) +0YV H4 H(CCHN) +0YV H5 H(CCHN) +0YV H6 H(CC[6a]CH) +0YV H7 H(CC[6a]CH) +0YV H8 H(C[6a]C[6a]2) +0YV H9 H(C[6a]C[6a]2) +0YV H10 H(C[6a]C[6a]2) +0YV H11 H(C[6a]C[6a]2) +0YV H12 H(C[6a]C[6a]2) +0YV H13 H(C[6a]C[6a]2) +0YV H14 H(C[6a]C[6a]2) +0YV H15 H(C[6a]C[6a]2) +0YV H16 H(C[6a]C[6a]2) +0YV H17 H(C[6a]C[6a]2) +0YV H18 H(CC[6a]CH) +0YV H19 H(CC[6a]CH) +0YV H20 H(CCHN) +0YV H21 H(CCHN) +0YV H22 H(NCH) +0YV H23 H(NCH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0YV CAI CAK DOUBLE y 1.378 0.0100 1.378 0.0100 -0YV CAJ CAI SINGLE y 1.378 0.0100 1.378 0.0100 -0YV CAK CAZ SINGLE y 1.397 0.0100 1.397 0.0100 -0YV CAY CAJ DOUBLE y 1.397 0.0100 1.397 0.0100 -0YV CAZ CAF SINGLE n 1.437 0.0100 1.437 0.0100 -0YV CAP CAZ DOUBLE y 1.393 0.0100 1.393 0.0100 -0YV CAY CAP SINGLE y 1.393 0.0100 1.393 0.0100 -0YV CAE CAY SINGLE n 1.437 0.0100 1.437 0.0100 -0YV CAF CAH TRIPLE n 1.196 0.0181 1.196 0.0181 -0YV CAG CAE TRIPLE n 1.196 0.0181 1.196 0.0181 -0YV CAH CBB SINGLE n 1.437 0.0100 1.437 0.0100 -0YV CAW BRC SINGLE n 1.899 0.0100 1.899 0.0100 -0YV CAX BRD SINGLE n 1.899 0.0100 1.899 0.0100 -0YV CBB CAM SINGLE y 1.394 0.0100 1.394 0.0100 -0YV CAM CAX DOUBLE y 1.369 0.0200 1.369 0.0200 -0YV CBA CAG SINGLE n 1.437 0.0100 1.437 0.0100 -0YV CAW CAL DOUBLE y 1.369 0.0200 1.369 0.0200 -0YV CAL CBA SINGLE y 1.394 0.0100 1.394 0.0100 -0YV CBB CAR DOUBLE y 1.396 0.0119 1.396 0.0119 -0YV CAX CAO SINGLE y 1.378 0.0131 1.378 0.0131 -0YV CAN CAW SINGLE y 1.378 0.0131 1.378 0.0131 -0YV CAQ CBA DOUBLE y 1.396 0.0119 1.396 0.0119 -0YV CAR CBD SINGLE y 1.385 0.0100 1.385 0.0100 -0YV CAO CBD DOUBLE y 1.391 0.0100 1.391 0.0100 -0YV CBC CAN DOUBLE y 1.391 0.0100 1.391 0.0100 -0YV CBC CAQ SINGLE y 1.385 0.0100 1.385 0.0100 -0YV CBD CAV SINGLE n 1.511 0.0100 1.511 0.0100 -0YV CAU CBC SINGLE n 1.511 0.0100 1.511 0.0100 -0YV CAV CAT SINGLE n 1.525 0.0180 1.525 0.0180 -0YV CAS CAU SINGLE n 1.525 0.0180 1.525 0.0180 -0YV CAT NAB SINGLE n 1.464 0.0200 1.464 0.0200 -0YV NAA CAS SINGLE n 1.464 0.0200 1.464 0.0200 -0YV NAA H1 SINGLE n 1.036 0.0160 0.888 0.0200 -0YV NAA H2 SINGLE n 1.036 0.0160 0.888 0.0200 -0YV CAS H4 SINGLE n 1.089 0.0100 0.982 0.0143 -0YV CAS H5 SINGLE n 1.089 0.0100 0.982 0.0143 -0YV CAU H6 SINGLE n 1.089 0.0100 0.981 0.0158 -0YV CAU H7 SINGLE n 1.089 0.0100 0.981 0.0158 -0YV CAQ H8 SINGLE n 1.082 0.0130 0.944 0.0123 -0YV CAN H9 SINGLE n 1.082 0.0130 0.940 0.0154 -0YV CAL H10 SINGLE n 1.082 0.0130 0.936 0.0135 -0YV CAP H11 SINGLE n 1.082 0.0130 0.946 0.0200 -0YV CAJ H12 SINGLE n 1.082 0.0130 0.941 0.0168 -0YV CAI H13 SINGLE n 1.082 0.0130 0.942 0.0107 -0YV CAK H14 SINGLE n 1.082 0.0130 0.941 0.0168 -0YV CAR H15 SINGLE n 1.082 0.0130 0.944 0.0123 -0YV CAM H16 SINGLE n 1.082 0.0130 0.936 0.0135 -0YV CAO H17 SINGLE n 1.082 0.0130 0.940 0.0154 -0YV CAV H18 SINGLE n 1.089 0.0100 0.981 0.0158 -0YV CAV H19 SINGLE n 1.089 0.0100 0.981 0.0158 -0YV CAT H20 SINGLE n 1.089 0.0100 0.982 0.0143 -0YV CAT H21 SINGLE n 1.089 0.0100 0.982 0.0143 -0YV NAB H22 SINGLE n 1.036 0.0160 0.888 0.0200 -0YV NAB H23 SINGLE n 1.036 0.0160 0.888 0.0200 +0YV CAI CAK DOUBLE y 1.383 0.0118 1.383 0.0118 +0YV CAJ CAI SINGLE y 1.383 0.0118 1.383 0.0118 +0YV CAK CAZ SINGLE y 1.398 0.0138 1.398 0.0138 +0YV CAY CAJ DOUBLE y 1.398 0.0138 1.398 0.0138 +0YV CAZ CAF SINGLE n 1.435 0.0100 1.435 0.0100 +0YV CAP CAZ DOUBLE y 1.393 0.0100 1.393 0.0100 +0YV CAY CAP SINGLE y 1.393 0.0100 1.393 0.0100 +0YV CAE CAY SINGLE n 1.435 0.0100 1.435 0.0100 +0YV CAF CAH TRIPLE n 1.196 0.0158 1.196 0.0158 +0YV CAG CAE TRIPLE n 1.196 0.0158 1.196 0.0158 +0YV CAH CBB SINGLE n 1.436 0.0107 1.436 0.0107 +0YV CAW BRC SINGLE n 1.899 0.0100 1.899 0.0100 +0YV CAX BRD SINGLE n 1.899 0.0100 1.899 0.0100 +0YV CBB CAM SINGLE y 1.395 0.0116 1.395 0.0116 +0YV CAM CAX DOUBLE y 1.379 0.0124 1.379 0.0124 +0YV CBA CAG SINGLE n 1.436 0.0107 1.436 0.0107 +0YV CAW CAL DOUBLE y 1.379 0.0124 1.379 0.0124 +0YV CAL CBA SINGLE y 1.395 0.0116 1.395 0.0116 +0YV CBB CAR DOUBLE y 1.397 0.0116 1.397 0.0116 +0YV CAX CAO SINGLE y 1.378 0.0129 1.378 0.0129 +0YV CAN CAW SINGLE y 1.378 0.0129 1.378 0.0129 +0YV CAQ CBA DOUBLE y 1.397 0.0116 1.397 0.0116 +0YV CAR CBD SINGLE y 1.389 0.0185 1.389 0.0185 +0YV CAO CBD DOUBLE y 1.391 0.0100 1.391 0.0100 +0YV CBC CAN DOUBLE y 1.391 0.0100 1.391 0.0100 +0YV CBC CAQ SINGLE y 1.389 0.0185 1.389 0.0185 +0YV CBD CAV SINGLE n 1.511 0.0105 1.511 0.0105 +0YV CAU CBC SINGLE n 1.511 0.0105 1.511 0.0105 +0YV CAV CAT SINGLE n 1.520 0.0171 1.520 0.0171 +0YV CAS CAU SINGLE n 1.520 0.0171 1.520 0.0171 +0YV CAT NAB SINGLE n 1.460 0.0200 1.460 0.0200 +0YV NAA CAS SINGLE n 1.460 0.0200 1.460 0.0200 +0YV NAA H1 SINGLE n 1.018 0.0520 0.881 0.0200 +0YV NAA H2 SINGLE n 1.018 0.0520 0.881 0.0200 +0YV CAS H4 SINGLE n 1.092 0.0100 0.980 0.0200 +0YV CAS H5 SINGLE n 1.092 0.0100 0.980 0.0200 +0YV CAU H6 SINGLE n 1.092 0.0100 0.979 0.0139 +0YV CAU H7 SINGLE n 1.092 0.0100 0.979 0.0139 +0YV CAQ H8 SINGLE n 1.085 0.0150 0.945 0.0132 +0YV CAN H9 SINGLE n 1.085 0.0150 0.940 0.0147 +0YV CAL H10 SINGLE n 1.085 0.0150 0.939 0.0131 +0YV CAP H11 SINGLE n 1.085 0.0150 0.945 0.0158 +0YV CAJ H12 SINGLE n 1.085 0.0150 0.943 0.0163 +0YV CAI H13 SINGLE n 1.085 0.0150 0.946 0.0100 +0YV CAK H14 SINGLE n 1.085 0.0150 0.943 0.0163 +0YV CAR H15 SINGLE n 1.085 0.0150 0.945 0.0132 +0YV CAM H16 SINGLE n 1.085 0.0150 0.939 0.0131 +0YV CAO H17 SINGLE n 1.085 0.0150 0.940 0.0147 +0YV CAV H18 SINGLE n 1.092 0.0100 0.979 0.0139 +0YV CAV H19 SINGLE n 1.092 0.0100 0.979 0.0139 +0YV CAT H20 SINGLE n 1.092 0.0100 0.980 0.0200 +0YV CAT H21 SINGLE n 1.092 0.0100 0.980 0.0200 +0YV NAB H22 SINGLE n 1.018 0.0520 0.881 0.0200 +0YV NAB H23 SINGLE n 1.018 0.0520 0.881 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -144,94 +202,95 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0YV CAS NAA H1 109.962 3.00 -0YV CAS NAA H2 109.962 3.00 -0YV H1 NAA H2 107.243 3.00 -0YV CAU CAS NAA 111.320 2.66 -0YV CAU CAS H4 109.149 1.50 -0YV CAU CAS H5 109.149 1.50 -0YV NAA CAS H4 108.870 1.50 -0YV NAA CAS H5 108.870 1.50 -0YV H4 CAS H5 107.873 1.50 -0YV CBC CAU CAS 112.597 2.54 -0YV CBC CAU H6 109.239 1.50 -0YV CBC CAU H7 109.239 1.50 -0YV CAS CAU H6 108.999 1.50 -0YV CAS CAU H7 108.999 1.50 -0YV H6 CAU H7 107.823 1.50 -0YV CAN CBC CAQ 118.499 1.50 -0YV CAN CBC CAU 120.750 1.50 -0YV CAQ CBC CAU 120.750 1.50 -0YV CBA CAQ CBC 121.022 1.50 -0YV CBA CAQ H8 119.782 1.50 -0YV CBC CAQ H8 119.196 1.50 -0YV CAW CAN CBC 120.088 1.50 -0YV CAW CAN H9 120.104 1.50 -0YV CBC CAN H9 119.807 1.50 -0YV BRC CAW CAL 119.369 1.50 -0YV BRC CAW CAN 119.369 1.50 -0YV CAL CAW CAN 121.262 1.50 -0YV CAW CAL CBA 119.938 1.50 -0YV CAW CAL H10 120.072 1.50 -0YV CBA CAL H10 119.990 1.50 -0YV CAG CBA CAL 120.583 1.50 -0YV CAG CBA CAQ 120.226 1.50 -0YV CAL CBA CAQ 119.190 1.50 -0YV CAE CAG CBA 177.489 1.61 -0YV CAY CAE CAG 177.489 1.61 -0YV CAJ CAY CAP 119.087 1.50 -0YV CAJ CAY CAE 120.636 1.50 -0YV CAP CAY CAE 120.277 1.50 -0YV CAZ CAP CAY 120.867 1.50 -0YV CAZ CAP H11 119.567 1.50 -0YV CAY CAP H11 119.567 1.50 -0YV CAI CAJ CAY 120.344 1.50 -0YV CAI CAJ H12 119.799 1.50 -0YV CAY CAJ H12 119.857 1.50 -0YV CAK CAI CAJ 120.271 1.50 -0YV CAK CAI H13 119.864 1.50 -0YV CAJ CAI H13 119.864 1.50 -0YV CAI CAK CAZ 120.344 1.50 -0YV CAI CAK H14 119.799 1.50 -0YV CAZ CAK H14 119.857 1.50 -0YV CAK CAZ CAF 120.636 1.50 -0YV CAK CAZ CAP 119.087 1.50 -0YV CAF CAZ CAP 120.277 1.50 -0YV CAZ CAF CAH 177.489 1.61 -0YV CAF CAH CBB 177.489 1.61 -0YV CAH CBB CAM 120.583 1.50 -0YV CAH CBB CAR 120.226 1.50 -0YV CAM CBB CAR 119.190 1.50 -0YV CBB CAR CBD 121.022 1.50 -0YV CBB CAR H15 119.782 1.50 -0YV CBD CAR H15 119.196 1.50 -0YV CBB CAM CAX 119.938 1.50 -0YV CBB CAM H16 119.990 1.50 -0YV CAX CAM H16 120.072 1.50 -0YV BRD CAX CAM 119.369 1.50 -0YV BRD CAX CAO 119.369 1.50 -0YV CAM CAX CAO 121.262 1.50 -0YV CAX CAO CBD 120.088 1.50 -0YV CAX CAO H17 120.104 1.50 -0YV CBD CAO H17 119.807 1.50 -0YV CAR CBD CAO 118.499 1.50 -0YV CAR CBD CAV 120.750 1.50 -0YV CAO CBD CAV 120.750 1.50 -0YV CBD CAV CAT 112.597 2.54 -0YV CBD CAV H18 109.239 1.50 -0YV CBD CAV H19 109.239 1.50 -0YV CAT CAV H18 108.999 1.50 -0YV CAT CAV H19 108.999 1.50 -0YV H18 CAV H19 107.823 1.50 -0YV CAV CAT NAB 111.320 2.66 -0YV CAV CAT H20 109.149 1.50 -0YV CAV CAT H21 109.149 1.50 -0YV NAB CAT H20 108.870 1.50 -0YV NAB CAT H21 108.870 1.50 -0YV H20 CAT H21 107.873 1.50 -0YV CAT NAB H22 109.962 3.00 -0YV CAT NAB H23 109.962 3.00 -0YV H22 NAB H23 107.243 3.00 +0YV CAS NAA H1 110.167 3.00 +0YV CAS NAA H2 110.167 3.00 +0YV H1 NAA H2 108.079 3.00 +0YV CAU CAS NAA 111.632 3.00 +0YV CAU CAS H4 109.180 1.50 +0YV CAU CAS H5 109.180 1.50 +0YV NAA CAS H4 108.845 2.88 +0YV NAA CAS H5 108.845 2.88 +0YV H4 CAS H5 108.003 1.50 +0YV CBC CAU CAS 113.093 3.00 +0YV CBC CAU H6 109.203 1.50 +0YV CBC CAU H7 109.203 1.50 +0YV CAS CAU H6 108.953 1.50 +0YV CAS CAU H7 108.953 1.50 +0YV H6 CAU H7 107.848 1.76 +0YV CAN CBC CAQ 118.845 1.50 +0YV CAN CBC CAU 120.463 2.28 +0YV CAQ CBC CAU 120.693 1.50 +0YV CBA CAQ CBC 120.725 1.50 +0YV CBA CAQ H8 119.935 1.50 +0YV CBC CAQ H8 119.340 1.50 +0YV CAW CAN CBC 120.354 1.50 +0YV CAW CAN H9 119.924 1.50 +0YV CBC CAN H9 119.721 1.50 +0YV BRC CAW CAL 119.254 1.50 +0YV BRC CAW CAN 119.254 1.50 +0YV CAL CAW CAN 121.493 1.50 +0YV CAW CAL CBA 119.108 1.50 +0YV CAW CAL H10 120.263 1.50 +0YV CBA CAL H10 120.629 1.50 +0YV CAG CBA CAL 120.497 1.67 +0YV CAG CBA CAQ 120.027 1.50 +0YV CAL CBA CAQ 119.476 1.50 +0YV CAE CAG CBA 180.000 3.00 +0YV CAY CAE CAG 180.000 3.00 +0YV CAJ CAY CAP 119.372 1.50 +0YV CAJ CAY CAE 120.598 1.50 +0YV CAP CAY CAE 120.030 1.50 +0YV CAZ CAP CAY 120.682 1.50 +0YV CAZ CAP H11 119.659 1.50 +0YV CAY CAP H11 119.659 1.50 +0YV CAI CAJ CAY 120.160 1.50 +0YV CAI CAJ H12 119.899 1.50 +0YV CAY CAJ H12 119.940 1.50 +0YV CAK CAI CAJ 120.254 1.50 +0YV CAK CAI H13 119.873 1.50 +0YV CAJ CAI H13 119.873 1.50 +0YV CAI CAK CAZ 120.160 1.50 +0YV CAI CAK H14 119.899 1.50 +0YV CAZ CAK H14 119.940 1.50 +0YV CAK CAZ CAF 120.598 1.50 +0YV CAK CAZ CAP 119.372 1.50 +0YV CAF CAZ CAP 120.030 1.50 +0YV CAZ CAF CAH 180.000 3.00 +0YV CAF CAH CBB 180.000 3.00 +0YV CAH CBB CAM 120.497 1.67 +0YV CAH CBB CAR 120.027 1.50 +0YV CAM CBB CAR 119.476 1.50 +0YV CBB CAR CBD 120.725 1.50 +0YV CBB CAR H15 119.935 1.50 +0YV CBD CAR H15 119.340 1.50 +0YV CBB CAM CAX 119.108 1.50 +0YV CBB CAM H16 120.629 1.50 +0YV CAX CAM H16 120.263 1.50 +0YV BRD CAX CAM 119.254 1.50 +0YV BRD CAX CAO 119.254 1.50 +0YV CAM CAX CAO 121.493 1.50 +0YV CAX CAO CBD 120.354 1.50 +0YV CAX CAO H17 119.924 1.50 +0YV CBD CAO H17 119.721 1.50 +0YV CAR CBD CAO 118.845 1.50 +0YV CAR CBD CAV 120.693 1.50 +0YV CAO CBD CAV 120.463 2.28 +0YV CBD CAV CAT 113.093 3.00 +0YV CBD CAV H18 109.203 1.50 +0YV CBD CAV H19 109.203 1.50 +0YV CAT CAV H18 108.953 1.50 +0YV CAT CAV H19 108.953 1.50 +0YV H18 CAV H19 107.848 1.76 +0YV CAV CAT NAB 111.632 3.00 +0YV CAV CAT H20 109.180 1.50 +0YV CAV CAT H21 109.180 1.50 +0YV NAB CAT H20 108.845 2.88 +0YV NAB CAT H21 108.845 2.88 +0YV H20 CAT H21 108.003 1.50 +0YV CAT NAB H22 110.167 3.00 +0YV CAT NAB H23 110.167 3.00 +0YV H22 NAB H23 108.079 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -242,96 +301,117 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0YV sp3_sp3_25 CAU CAS NAA H1 180.000 10.0 3 -0YV other_tor_6 CAY CAE CAG CBA 180.000 10.0 1 -0YV other_tor_3 CAG CAE CAY CAJ 90.000 10.0 1 -0YV const_62 CAZ CAP CAY CAE 180.000 10.0 2 -0YV const_sp2_sp2_2 CAI CAJ CAY CAE 180.000 5.0 2 -0YV const_18 CAY CAP CAZ CAF 180.000 10.0 2 -0YV const_sp2_sp2_5 CAK CAI CAJ CAY 0.000 5.0 2 -0YV const_sp2_sp2_9 CAJ CAI CAK CAZ 0.000 5.0 2 -0YV const_14 CAI CAK CAZ CAF 180.000 10.0 2 -0YV other_tor_1 CAH CAF CAZ CAK 90.000 10.0 1 -0YV other_tor_5 CAZ CAF CAH CBB 180.000 10.0 1 -0YV other_tor_7 CAF CAH CBB CAM 90.000 10.0 1 -0YV sp3_sp3_10 NAA CAS CAU CBC 180.000 10.0 3 -0YV const_66 CBD CAR CBB CAH 180.000 10.0 2 -0YV const_42 CAX CAM CBB CAH 180.000 10.0 2 -0YV const_58 CBB CAR CBD CAV 180.000 10.0 2 -0YV const_46 CBB CAM CAX BRD 180.000 10.0 2 -0YV const_50 CBD CAO CAX BRD 180.000 10.0 2 -0YV const_54 CAX CAO CBD CAV 180.000 10.0 2 -0YV sp2_sp3_2 CAR CBD CAV CAT -90.000 10.0 6 -0YV sp3_sp3_1 NAB CAT CAV CBD 180.000 10.0 3 -0YV sp3_sp3_19 CAV CAT NAB H22 180.000 10.0 3 -0YV sp2_sp3_8 CAN CBC CAU CAS -90.000 10.0 6 -0YV const_70 CBA CAQ CBC CAU 180.000 10.0 2 -0YV const_22 CAW CAN CBC CAU 180.000 10.0 2 -0YV const_38 CBC CAQ CBA CAG 180.000 10.0 2 -0YV const_26 CBC CAN CAW BRC 180.000 10.0 2 -0YV const_30 CBA CAL CAW BRC 180.000 10.0 2 -0YV const_34 CAW CAL CBA CAG 180.000 10.0 2 -0YV other_tor_9 CAE CAG CBA CAL 90.000 10.0 1 +0YV sp3_sp3_1 CAU CAS NAA H1 180.000 10.0 3 +0YV const_0 CAZ CAP CAY CAE 180.000 0.0 1 +0YV const_1 CAI CAJ CAY CAE 180.000 0.0 1 +0YV const_2 CAY CAP CAZ CAF 180.000 0.0 1 +0YV const_3 CAK CAI CAJ CAY 0.000 0.0 1 +0YV const_4 CAJ CAI CAK CAZ 0.000 0.0 1 +0YV const_5 CAI CAK CAZ CAF 180.000 0.0 1 +0YV sp3_sp3_2 NAA CAS CAU CBC 180.000 10.0 3 +0YV const_6 CBD CAR CBB CAH 180.000 0.0 1 +0YV const_7 CAX CAM CBB CAH 180.000 0.0 1 +0YV const_8 CBB CAR CBD CAV 180.000 0.0 1 +0YV const_9 CBB CAM CAX BRD 180.000 0.0 1 +0YV const_10 CBD CAO CAX BRD 180.000 0.0 1 +0YV const_11 CAX CAO CBD CAV 180.000 0.0 1 +0YV sp2_sp3_1 CAR CBD CAV CAT -90.000 20.0 6 +0YV sp3_sp3_3 NAB CAT CAV CBD 180.000 10.0 3 +0YV sp3_sp3_4 CAV CAT NAB H22 180.000 10.0 3 +0YV sp2_sp3_2 CAN CBC CAU CAS -90.000 20.0 6 +0YV const_12 CBA CAQ CBC CAU 180.000 0.0 1 +0YV const_13 CAW CAN CBC CAU 180.000 0.0 1 +0YV const_14 CBC CAQ CBA CAG 180.000 0.0 1 +0YV const_15 CBC CAN CAW BRC 180.000 0.0 1 +0YV const_16 CBA CAL CAW BRC 180.000 0.0 1 +0YV const_17 CAW CAL CBA CAG 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0YV plan-1 CAE 0.020 -0YV plan-1 CAF 0.020 -0YV plan-1 CAI 0.020 -0YV plan-1 CAJ 0.020 -0YV plan-1 CAK 0.020 -0YV plan-1 CAP 0.020 -0YV plan-1 CAY 0.020 -0YV plan-1 CAZ 0.020 -0YV plan-1 H11 0.020 -0YV plan-1 H12 0.020 -0YV plan-1 H13 0.020 -0YV plan-1 H14 0.020 -0YV plan-2 BRD 0.020 -0YV plan-2 CAH 0.020 -0YV plan-2 CAM 0.020 -0YV plan-2 CAO 0.020 -0YV plan-2 CAR 0.020 -0YV plan-2 CAV 0.020 -0YV plan-2 CAX 0.020 -0YV plan-2 CBB 0.020 -0YV plan-2 CBD 0.020 -0YV plan-2 H15 0.020 -0YV plan-2 H16 0.020 -0YV plan-2 H17 0.020 -0YV plan-3 BRC 0.020 -0YV plan-3 CAG 0.020 -0YV plan-3 CAL 0.020 -0YV plan-3 CAN 0.020 -0YV plan-3 CAQ 0.020 -0YV plan-3 CAU 0.020 -0YV plan-3 CAW 0.020 -0YV plan-3 CBA 0.020 -0YV plan-3 CBC 0.020 -0YV plan-3 H10 0.020 -0YV plan-3 H8 0.020 -0YV plan-3 H9 0.020 +0YV plan-1 CAE 0.020 +0YV plan-1 CAF 0.020 +0YV plan-1 CAI 0.020 +0YV plan-1 CAJ 0.020 +0YV plan-1 CAK 0.020 +0YV plan-1 CAP 0.020 +0YV plan-1 CAY 0.020 +0YV plan-1 CAZ 0.020 +0YV plan-1 H11 0.020 +0YV plan-1 H12 0.020 +0YV plan-1 H13 0.020 +0YV plan-1 H14 0.020 +0YV plan-2 BRD 0.020 +0YV plan-2 CAH 0.020 +0YV plan-2 CAM 0.020 +0YV plan-2 CAO 0.020 +0YV plan-2 CAR 0.020 +0YV plan-2 CAV 0.020 +0YV plan-2 CAX 0.020 +0YV plan-2 CBB 0.020 +0YV plan-2 CBD 0.020 +0YV plan-2 H15 0.020 +0YV plan-2 H16 0.020 +0YV plan-2 H17 0.020 +0YV plan-3 BRC 0.020 +0YV plan-3 CAG 0.020 +0YV plan-3 CAL 0.020 +0YV plan-3 CAN 0.020 +0YV plan-3 CAQ 0.020 +0YV plan-3 CAU 0.020 +0YV plan-3 CAW 0.020 +0YV plan-3 CBA 0.020 +0YV plan-3 CBC 0.020 +0YV plan-3 H10 0.020 +0YV plan-3 H8 0.020 +0YV plan-3 H9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0YV ring-1 CAY YES +0YV ring-1 CAP YES +0YV ring-1 CAJ YES +0YV ring-1 CAI YES +0YV ring-1 CAK YES +0YV ring-1 CAZ YES +0YV ring-2 CBB YES +0YV ring-2 CAR YES +0YV ring-2 CAM YES +0YV ring-2 CAX YES +0YV ring-2 CAO YES +0YV ring-2 CBD YES +0YV ring-3 CBC YES +0YV ring-3 CAQ YES +0YV ring-3 CAN YES +0YV ring-3 CAW YES +0YV ring-3 CAL YES +0YV ring-3 CBA YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -0YV SMILES ACDLabs 12.01 Brc3cc(C#Cc2cccc(C#Cc1cc(cc(Br)c1)CCN)c2)cc(c3)CCN -0YV InChI InChI 1.03 InChI=1S/C26H22Br2N2/c27-25-15-21(13-23(17-25)8-10-29)6-4-19-2-1-3-20(12-19)5-7-22-14-24(9-11-30)18-26(28)16-22/h1-3,12-18H,8-11,29-30H2 -0YV InChIKey InChI 1.03 JSVQCKAPBSOZCB-UHFFFAOYSA-N -0YV SMILES_CANONICAL CACTVS 3.370 NCCc1cc(Br)cc(c1)C#Cc2cccc(c2)C#Cc3cc(Br)cc(CCN)c3 -0YV SMILES CACTVS 3.370 NCCc1cc(Br)cc(c1)C#Cc2cccc(c2)C#Cc3cc(Br)cc(CCN)c3 -0YV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(cc(c1)C#Cc2cc(cc(c2)Br)CCN)C#Cc3cc(cc(c3)Br)CCN -0YV SMILES "OpenEye OEToolkits" 1.7.6 c1cc(cc(c1)C#Cc2cc(cc(c2)Br)CCN)C#Cc3cc(cc(c3)Br)CCN +0YV SMILES ACDLabs 12.01 "Brc3cc(C#Cc2cccc(C#Cc1cc(cc(Br)c1)CCN)c2)cc(c3)CCN" +0YV InChI InChI 1.03 "InChI=1S/C26H22Br2N2/c27-25-15-21(13-23(17-25)8-10-29)6-4-19-2-1-3-20(12-19)5-7-22-14-24(9-11-30)18-26(28)16-22/h1-3,12-18H,8-11,29-30H2" +0YV InChIKey InChI 1.03 JSVQCKAPBSOZCB-UHFFFAOYSA-N +0YV SMILES_CANONICAL CACTVS 3.370 "NCCc1cc(Br)cc(c1)C#Cc2cccc(c2)C#Cc3cc(Br)cc(CCN)c3" +0YV SMILES CACTVS 3.370 "NCCc1cc(Br)cc(c1)C#Cc2cccc(c2)C#Cc3cc(Br)cc(CCN)c3" +0YV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)C#Cc2cc(cc(c2)Br)CCN)C#Cc3cc(cc(c3)Br)CCN" +0YV SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)C#Cc2cc(cc(c2)Br)CCN)C#Cc3cc(cc(c3)Br)CCN" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0YV acedrg 243 "dictionary generator" -0YV acedrg_database 11 "data source" -0YV rdkit 2017.03.2 "Chemoinformatics tool" -0YV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0YV acedrg 326 "dictionary generator" +0YV acedrg_database 12 "data source" +0YV rdkit 2023.03.3 "Chemoinformatics tool" +0YV servalcat 0.4.120 'optimization tool' diff --git a/1/10J.cif b/1/10J.cif index 8a2fee324..28a57a468 100644 --- a/1/10J.cif +++ b/1/10J.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,143 +7,205 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -10J 10J 3-{5-[(2E,4aR,7aR)-6-benzoyl-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile NON-POLYMER 55 33 . -# +10J 10J "3-{5-[(2E,4aR,7aR)-6-benzoyl-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile" NON-POLYMER 55 33 . + data_comp_10J -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -10J C1 C CT 0 21.330 10.590 21.489 -10J C2 C CH1 0 20.665 11.815 22.193 -10J N3 N NR6 0 22.295 11.482 24.027 -10J C4 C CR6 0 22.296 10.140 23.758 -10J C5 C CR6 0 21.536 12.384 23.280 -10J N6 N NR6 0 21.769 9.693 22.559 -10J N7 N NR5 0 18.962 10.314 21.555 -10J C8 C CR5 0 22.490 10.962 20.623 -10J C9 C CH2 0 20.139 9.982 20.728 -10J C10 C C 0 17.739 9.810 21.272 -10J C11 C CH2 0 19.322 11.238 22.649 -10J C12 C CR15 0 23.769 10.484 20.647 -10J C13 C CR5 0 24.644 11.081 19.647 -10J S14 S S2 0 22.374 12.111 19.406 -10J C15 C CR15 0 23.952 12.026 18.882 -10J C16 C CR6 0 28.226 10.180 20.426 -10J C17 C CR6 0 16.579 10.126 22.180 -10J C18 C CR6 0 26.066 10.733 19.477 -10J N19 N NSP 0 29.683 9.767 22.529 -10J C20 C CSP 0 29.055 9.950 21.585 -10J N21 N NH2 1 22.831 9.195 24.649 -10J C22 C CR16 0 26.878 10.509 20.588 -10J O23 O O 0 21.572 13.582 23.526 -10J C24 C CR16 0 28.766 10.074 19.149 -10J O25 O O 0 17.556 9.089 20.291 -10J C26 C CR16 0 16.582 9.720 23.510 -10J C27 C CR16 0 26.625 10.622 18.203 -10J C28 C CR16 0 27.963 10.295 18.048 -10J C29 C CH3 0 23.082 12.036 25.162 -10J C30 C CR16 0 15.501 10.011 24.329 -10J C31 C CR16 0 15.471 10.800 21.677 -10J C32 C CR16 0 14.393 11.082 22.503 -10J C33 C CR16 0 14.409 10.688 23.826 -10J H1 H H 0 20.468 12.517 21.521 -10J H22 H H 0 21.700 8.832 22.423 -10J H2 H H 0 20.244 9.011 20.640 -10J H3 H H 0 20.058 10.373 19.835 -10J H4 H H 0 18.650 11.943 22.755 -10J H5 H H 0 19.405 10.759 23.500 -10J H6 H H 0 24.070 9.828 21.251 -10J H7 H H 0 24.274 12.555 18.173 -10J H8 H H 0 22.519 9.139 25.469 -10J H9 H H 0 23.478 8.660 24.386 -10J H10 H H 0 26.519 10.580 21.445 -10J H11 H H 0 29.673 9.852 19.032 -10J H12 H H 0 17.325 9.261 23.860 -10J H13 H H 0 26.089 10.771 17.443 -10J H14 H H 0 28.329 10.223 17.180 -10J H15 H H 0 23.569 11.331 25.614 -10J H16 H H 0 22.482 12.464 25.792 -10J H17 H H 0 23.714 12.691 24.826 -10J H18 H H 0 15.512 9.742 25.233 -10J H19 H H 0 15.455 11.071 20.776 -10J H20 H H 0 13.647 11.546 22.159 -10J H21 H H 0 13.674 10.883 24.386 +10J C1 C1 C CT 0 21.285 10.400 21.246 +10J C2 C2 C CH1 0 20.832 11.731 21.929 +10J N3 N3 N NH0 0 22.305 11.163 23.871 +10J C4 C4 C CR6 0 22.200 9.743 23.538 +10J C5 C5 C CR6 0 21.790 12.136 23.017 +10J N6 N6 N NH1 0 21.719 9.448 22.292 +10J N7 N7 N NH0 0 18.858 10.467 21.504 +10J C8 C8 C CR5 0 22.421 10.627 20.284 +10J C9 C9 C CH2 0 19.935 9.933 20.654 +10J C10 C10 C C 0 17.569 10.139 21.286 +10J C11 C11 C CH2 0 19.394 11.494 22.412 +10J C12 C12 C CR15 0 23.769 10.532 20.542 +10J C13 C13 C CR5 0 24.666 10.826 19.428 +10J S14 S14 S S2 0 22.264 11.110 18.658 +10J C15 C15 C CR15 0 23.926 11.161 18.313 +10J C16 C16 C CR6 0 28.211 10.415 20.716 +10J C17 C17 C CR6 0 16.492 10.253 22.348 +10J C18 C18 C CR6 0 26.149 10.774 19.476 +10J N19 N19 N NSP 0 29.389 9.831 22.943 +10J C20 C20 C CSP 0 28.868 10.089 21.959 +10J N21 N21 N NH2 1 22.576 8.717 24.350 +10J C22 C22 C CR16 0 26.822 10.465 20.658 +10J O23 O23 O O 0 22.070 13.314 23.161 +10J C24 C24 C CR16 0 28.962 10.680 19.580 +10J O25 O25 O O 0 17.216 9.748 20.172 +10J C26 C26 C CR16 0 16.721 9.943 23.686 +10J C27 C27 C CR16 0 26.931 11.039 18.349 +10J C28 C28 C CR16 0 28.312 10.990 18.403 +10J C29 C29 C CH3 0 22.993 11.628 25.096 +10J C30 C30 C CR16 0 15.693 10.019 24.611 +10J C31 C31 C CR16 0 15.185 10.520 21.949 +10J C32 C32 C CR16 0 14.167 10.600 22.884 +10J C33 C33 C CR16 0 14.420 10.342 24.210 +10J H1 H1 H H 0 20.806 12.435 21.234 +10J H22 H22 H H 0 21.690 8.598 22.073 +10J H2 H2 H H 0 19.905 8.954 20.637 +10J H3 H3 H H 0 19.832 10.257 19.738 +10J H4 H4 H H 0 19.383 11.181 23.340 +10J H5 H5 H H 0 18.865 12.317 22.361 +10J H6 H6 H H 0 24.067 10.282 21.396 +10J H7 H7 H H 0 24.258 11.394 17.465 +10J H8 H8 H H 0 22.874 8.828 25.156 +10J H9 H9 H H 0 22.521 7.898 24.057 +10J H10 H10 H H 0 26.334 10.283 21.435 +10J H11 H11 H H 0 29.904 10.649 19.608 +10J H12 H12 H H 0 17.589 9.726 23.976 +10J H13 H13 H H 0 26.517 11.252 17.532 +10J H14 H14 H H 0 28.818 11.172 17.622 +10J H15 H15 H H 0 22.989 10.932 25.765 +10J H16 H16 H H 0 22.539 12.407 25.457 +10J H17 H17 H H 0 23.911 11.862 24.881 +10J H18 H18 H H 0 15.868 9.841 25.520 +10J H19 H19 H H 0 15.000 10.718 21.047 +10J H20 H20 H H 0 13.293 10.823 22.607 +10J H21 H21 H H 0 13.720 10.387 24.842 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +10J C1 C[5,6](C[5,6]C[5]C[6]H)(C[5a]C[5a]S[5a])(C[5]N[5]HH)(N[6]C[6]H){1|O<1>,2|N<3>,3|C<3>,3|H<1>} +10J C2 C[5,6](C[5,6]C[5a]C[5]N[6])(C[5]N[5]HH)(C[6]N[6]O)(H){1|C<4>,1|S<2>,3|C<3>,3|H<1>} +10J N3 N[6](C[6]C[5,6]O)(C[6]N[6]N)(CH3){2|C<4>,2|H<1>} +10J C4 C[6](N[6]C[5,6]H)(N[6]C[6]C)(NHH){1|C<3>,1|O<1>,2|C<4>} +10J C5 C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6]C)(O){1|C<3>,1|C<4>,2|H<1>,3|N<3>} +10J N6 N[6](C[5,6]C[5,6]C[5a]C[5])(C[6]N[6]N)(H){1|N<3>,1|S<2>,2|C<3>,2|C<4>,3|H<1>} +10J N7 N[5](C[5]C[5,6]HH)2(CC[6a]O){1|H<1>,1|N<3>,2|C<3>} +10J C8 C[5a](C[5,6]C[5,6]C[5]N[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|N<3>,3|C<3>,5|H<1>} +10J C9 C[5](C[5,6]C[5,6]C[5a]N[6])(N[5]C[5]C)(H)2{1|S<2>,3|C<3>,4|H<1>} +10J C10 C(C[6a]C[6a]2)(N[5]C[5]2)(O) +10J C11 C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(H)2{1|C<3>,1|O<1>,2|H<1>,2|N<3>} +10J C12 C[5a](C[5a]C[5,6]S[5a])(C[5a]C[5a]C[6a])(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +10J C13 C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>} +10J S14 S[5a](C[5a]C[5,6]C[5a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,2|C<4>} +10J C15 C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>} +10J C16 C[6a](C[6a]C[6a]H)2(CN){1|H<1>,2|C<3>} +10J C17 C[6a](C[6a]C[6a]H)2(CN[5]O){1|C<3>,2|H<1>} +10J C18 C[6a](C[5a]C[5a]2)(C[6a]C[6a]H)2{1|C<2>,1|S<2>,2|C<3>,3|H<1>} +10J N19 N(CC[6a]) +10J C20 C(C[6a]C[6a]2)(N) +10J N21 N(C[6]N[6]2)(H)2 +10J C22 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +10J O23 O(C[6]C[5,6]N[6]) +10J C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +10J O25 O(CC[6a]N[5]) +10J C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +10J C27 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +10J C28 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|C<3>} +10J C29 C(N[6]C[6]2)(H)3 +10J C30 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +10J C31 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +10J C32 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +10J C33 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +10J H1 H(C[5,6]C[5,6]C[5]C[6]) +10J H22 H(N[6]C[5,6]C[6]) +10J H2 H(C[5]C[5,6]N[5]H) +10J H3 H(C[5]C[5,6]N[5]H) +10J H4 H(C[5]C[5,6]N[5]H) +10J H5 H(C[5]C[5,6]N[5]H) +10J H6 H(C[5a]C[5a]2) +10J H7 H(C[5a]C[5a]S[5a]) +10J H8 H(NC[6]H) +10J H9 H(NC[6]H) +10J H10 H(C[6a]C[6a]2) +10J H11 H(C[6a]C[6a]2) +10J H12 H(C[6a]C[6a]2) +10J H13 H(C[6a]C[6a]2) +10J H14 H(C[6a]C[6a]2) +10J H15 H(CN[6]HH) +10J H16 H(CN[6]HH) +10J H17 H(CN[6]HH) +10J H18 H(C[6a]C[6a]2) +10J H19 H(C[6a]C[6a]2) +10J H20 H(C[6a]C[6a]2) +10J H21 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -10J C27 C28 DOUBLE y 1.383 0.0100 1.383 0.0100 -10J C24 C28 SINGLE y 1.377 0.0100 1.377 0.0100 -10J C18 C27 SINGLE y 1.393 0.0100 1.393 0.0100 -10J S14 C15 SINGLE y 1.695 0.0200 1.695 0.0200 -10J C13 C15 DOUBLE y 1.389 0.0200 1.389 0.0200 -10J C8 S14 SINGLE y 1.695 0.0200 1.695 0.0200 -10J C16 C24 DOUBLE y 1.386 0.0100 1.386 0.0100 -10J C13 C18 SINGLE n 1.473 0.0100 1.473 0.0100 -10J C18 C22 DOUBLE y 1.391 0.0100 1.391 0.0100 -10J C12 C13 SINGLE y 1.422 0.0200 1.422 0.0200 -10J C10 O25 DOUBLE n 1.230 0.0100 1.230 0.0100 -10J C8 C12 DOUBLE y 1.346 0.0179 1.346 0.0179 -10J C1 C8 SINGLE n 1.490 0.0100 1.490 0.0100 -10J C1 C9 SINGLE n 1.537 0.0100 1.537 0.0100 -10J N7 C9 SINGLE n 1.473 0.0100 1.473 0.0100 -10J C16 C22 SINGLE y 1.392 0.0100 1.392 0.0100 -10J C16 C20 SINGLE n 1.443 0.0100 1.443 0.0100 -10J N7 C10 SINGLE n 1.346 0.0100 1.346 0.0100 -10J C10 C17 SINGLE n 1.504 0.0100 1.504 0.0100 -10J C1 C2 SINGLE n 1.558 0.0129 1.558 0.0129 -10J C1 N6 SINGLE n 1.461 0.0100 1.461 0.0100 -10J N7 C11 SINGLE n 1.473 0.0100 1.473 0.0100 -10J C17 C31 SINGLE y 1.387 0.0100 1.387 0.0100 -10J C31 C32 DOUBLE y 1.384 0.0100 1.384 0.0100 -10J N19 C20 TRIPLE n 1.149 0.0200 1.149 0.0200 -10J C2 C11 SINGLE n 1.531 0.0175 1.531 0.0175 -10J C2 C5 SINGLE n 1.500 0.0100 1.500 0.0100 -10J C17 C26 DOUBLE y 1.387 0.0100 1.387 0.0100 -10J C4 N6 SINGLE n 1.370 0.0200 1.370 0.0200 -10J C32 C33 SINGLE y 1.376 0.0114 1.376 0.0114 -10J C5 O23 DOUBLE n 1.222 0.0130 1.222 0.0130 -10J N3 C5 SINGLE n 1.376 0.0151 1.376 0.0151 -10J N3 C4 SINGLE n 1.361 0.0100 1.361 0.0100 -10J C4 N21 DOUBLE n 1.401 0.0200 1.401 0.0200 -10J C26 C30 SINGLE y 1.384 0.0100 1.384 0.0100 -10J N3 C29 SINGLE n 1.476 0.0147 1.476 0.0147 -10J C30 C33 DOUBLE y 1.376 0.0114 1.376 0.0114 -10J C2 H1 SINGLE n 1.089 0.0100 0.993 0.0100 -10J N6 H22 SINGLE n 1.016 0.0100 0.874 0.0200 -10J C9 H2 SINGLE n 1.089 0.0100 0.980 0.0174 -10J C9 H3 SINGLE n 1.089 0.0100 0.980 0.0174 -10J C11 H4 SINGLE n 1.089 0.0100 0.980 0.0174 -10J C11 H5 SINGLE n 1.089 0.0100 0.980 0.0174 -10J C12 H6 SINGLE n 1.082 0.0130 0.942 0.0169 -10J C15 H7 SINGLE n 1.082 0.0130 0.942 0.0200 -10J N21 H8 SINGLE n 1.016 0.0100 0.879 0.0200 -10J N21 H9 SINGLE n 1.016 0.0100 0.879 0.0200 -10J C22 H10 SINGLE n 1.082 0.0130 0.932 0.0100 -10J C24 H11 SINGLE n 1.082 0.0130 0.941 0.0168 -10J C26 H12 SINGLE n 1.082 0.0130 0.941 0.0168 -10J C27 H13 SINGLE n 1.082 0.0130 0.942 0.0125 -10J C28 H14 SINGLE n 1.082 0.0130 0.945 0.0124 -10J C29 H15 SINGLE n 1.089 0.0100 0.970 0.0158 -10J C29 H16 SINGLE n 1.089 0.0100 0.970 0.0158 -10J C29 H17 SINGLE n 1.089 0.0100 0.970 0.0158 -10J C30 H18 SINGLE n 1.082 0.0130 0.943 0.0180 -10J C31 H19 SINGLE n 1.082 0.0130 0.941 0.0168 -10J C32 H20 SINGLE n 1.082 0.0130 0.943 0.0180 -10J C33 H21 SINGLE n 1.082 0.0130 0.944 0.0161 +10J C27 C28 DOUBLE y 1.384 0.0100 1.384 0.0100 +10J C24 C28 SINGLE y 1.382 0.0121 1.382 0.0121 +10J C18 C27 SINGLE y 1.392 0.0100 1.392 0.0100 +10J S14 C15 SINGLE y 1.708 0.0114 1.708 0.0114 +10J C13 C15 DOUBLE y 1.373 0.0100 1.373 0.0100 +10J C8 S14 SINGLE y 1.714 0.0182 1.714 0.0182 +10J C16 C24 DOUBLE y 1.390 0.0127 1.390 0.0127 +10J C13 C18 SINGLE n 1.470 0.0100 1.470 0.0100 +10J C18 C22 DOUBLE y 1.389 0.0100 1.389 0.0100 +10J C12 C13 SINGLE y 1.409 0.0200 1.409 0.0200 +10J C10 O25 DOUBLE n 1.228 0.0108 1.228 0.0108 +10J C8 C12 DOUBLE y 1.348 0.0200 1.348 0.0200 +10J C1 C8 SINGLE n 1.495 0.0116 1.495 0.0116 +10J C1 C9 SINGLE n 1.540 0.0100 1.540 0.0100 +10J N7 C9 SINGLE n 1.468 0.0100 1.468 0.0100 +10J C16 C22 SINGLE y 1.390 0.0100 1.390 0.0100 +10J C16 C20 SINGLE n 1.443 0.0100 1.443 0.0100 +10J N7 C10 SINGLE n 1.337 0.0100 1.337 0.0100 +10J C10 C17 SINGLE n 1.506 0.0100 1.506 0.0100 +10J C1 C2 SINGLE n 1.559 0.0122 1.559 0.0122 +10J C1 N6 SINGLE n 1.458 0.0169 1.458 0.0169 +10J N7 C11 SINGLE n 1.468 0.0100 1.468 0.0100 +10J C17 C31 SINGLE y 1.388 0.0100 1.388 0.0100 +10J C31 C32 DOUBLE y 1.385 0.0100 1.385 0.0100 +10J N19 C20 TRIPLE n 1.143 0.0104 1.143 0.0104 +10J C2 C11 SINGLE n 1.532 0.0163 1.532 0.0163 +10J C2 C5 SINGLE n 1.502 0.0100 1.502 0.0100 +10J C17 C26 DOUBLE y 1.388 0.0100 1.388 0.0100 +10J C4 N6 SINGLE n 1.336 0.0200 1.336 0.0200 +10J C32 C33 SINGLE y 1.376 0.0130 1.376 0.0130 +10J C5 O23 DOUBLE n 1.215 0.0131 1.215 0.0131 +10J N3 C5 SINGLE n 1.377 0.0113 1.377 0.0113 +10J N3 C4 SINGLE n 1.398 0.0200 1.398 0.0200 +10J C4 N21 DOUBLE n 1.330 0.0197 1.330 0.0197 +10J C26 C30 SINGLE y 1.385 0.0100 1.385 0.0100 +10J N3 C29 SINGLE n 1.470 0.0100 1.470 0.0100 +10J C30 C33 DOUBLE y 1.376 0.0130 1.376 0.0130 +10J C2 H1 SINGLE n 1.092 0.0100 0.987 0.0171 +10J N6 H22 SINGLE n 1.013 0.0120 0.875 0.0200 +10J C9 H2 SINGLE n 1.092 0.0100 0.980 0.0188 +10J C9 H3 SINGLE n 1.092 0.0100 0.980 0.0188 +10J C11 H4 SINGLE n 1.092 0.0100 0.980 0.0188 +10J C11 H5 SINGLE n 1.092 0.0100 0.980 0.0188 +10J C12 H6 SINGLE n 1.085 0.0150 0.940 0.0147 +10J C15 H7 SINGLE n 1.085 0.0150 0.940 0.0100 +10J N21 H8 SINGLE n 1.013 0.0120 0.871 0.0200 +10J N21 H9 SINGLE n 1.013 0.0120 0.871 0.0200 +10J C22 H10 SINGLE n 1.085 0.0150 0.937 0.0100 +10J C24 H11 SINGLE n 1.085 0.0150 0.943 0.0163 +10J C26 H12 SINGLE n 1.085 0.0150 0.942 0.0169 +10J C27 H13 SINGLE n 1.085 0.0150 0.942 0.0135 +10J C28 H14 SINGLE n 1.085 0.0150 0.948 0.0134 +10J C29 H15 SINGLE n 1.092 0.0100 0.971 0.0200 +10J C29 H16 SINGLE n 1.092 0.0100 0.971 0.0200 +10J C29 H17 SINGLE n 1.092 0.0100 0.971 0.0200 +10J C30 H18 SINGLE n 1.085 0.0150 0.943 0.0175 +10J C31 H19 SINGLE n 1.085 0.0150 0.942 0.0169 +10J C32 H20 SINGLE n 1.085 0.0150 0.943 0.0175 +10J C33 H21 SINGLE n 1.085 0.0150 0.944 0.0170 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -152,107 +213,108 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -10J C8 C1 C9 115.058 2.94 -10J C8 C1 C2 115.058 2.94 -10J C8 C1 N6 113.333 2.80 -10J C9 C1 C2 102.638 2.08 -10J C9 C1 N6 111.306 3.00 -10J C2 C1 N6 109.653 2.87 -10J C1 C2 C11 102.638 2.08 -10J C1 C2 C5 112.393 3.00 -10J C1 C2 H1 109.946 2.14 -10J C11 C2 C5 117.066 3.00 -10J C11 C2 H1 108.225 1.50 -10J C5 C2 H1 110.631 1.50 -10J C5 N3 C4 122.258 2.15 -10J C5 N3 C29 117.411 1.50 -10J C4 N3 C29 120.331 1.50 -10J N6 C4 N3 118.400 2.84 -10J N6 C4 N21 119.824 1.58 -10J N3 C4 N21 121.776 1.50 -10J C2 C5 O23 123.546 1.55 -10J C2 C5 N3 116.152 1.83 -10J O23 C5 N3 120.301 1.50 -10J C1 N6 C4 122.140 3.00 -10J C1 N6 H22 118.346 2.73 -10J C4 N6 H22 119.514 1.50 -10J C9 N7 C10 124.262 2.62 -10J C9 N7 C11 111.475 1.50 -10J C10 N7 C11 124.262 2.62 -10J S14 C8 C12 108.345 3.00 -10J S14 C8 C1 121.632 3.00 -10J C12 C8 C1 130.023 2.40 -10J C1 C9 N7 102.804 1.50 -10J C1 C9 H2 110.336 1.62 -10J C1 C9 H3 110.336 1.62 -10J N7 C9 H2 110.966 1.50 -10J N7 C9 H3 110.966 1.50 -10J H2 C9 H3 108.986 1.50 -10J O25 C10 N7 121.754 1.50 -10J O25 C10 C17 120.575 1.50 -10J N7 C10 C17 117.671 1.50 -10J N7 C11 C2 102.804 1.50 -10J N7 C11 H4 110.966 1.50 -10J N7 C11 H5 110.966 1.50 -10J C2 C11 H4 111.508 1.50 -10J C2 C11 H5 111.508 1.50 -10J H4 C11 H5 108.361 1.50 -10J C13 C12 C8 108.133 2.27 -10J C13 C12 H6 125.359 1.50 -10J C8 C12 H6 126.508 1.50 -10J C15 C13 C18 127.795 2.56 -10J C15 C13 C12 106.833 1.50 -10J C18 C13 C12 125.372 1.62 -10J C15 S14 C8 108.345 3.00 -10J S14 C15 C13 108.345 3.00 -10J S14 C15 H7 122.632 3.00 -10J C13 C15 H7 129.023 3.00 -10J C24 C16 C22 119.530 1.50 -10J C24 C16 C20 120.310 1.50 -10J C22 C16 C20 120.160 1.50 -10J C10 C17 C31 120.256 2.05 -10J C10 C17 C26 120.256 2.05 -10J C31 C17 C26 119.488 1.50 -10J C27 C18 C13 120.457 1.50 -10J C27 C18 C22 119.087 1.50 -10J C13 C18 C22 120.457 1.50 -10J C16 C20 N19 177.968 1.50 -10J C4 N21 H8 119.948 1.50 -10J C4 N21 H9 119.948 1.50 -10J H8 N21 H9 120.105 1.81 -10J C18 C22 C16 120.328 1.50 -10J C18 C22 H10 119.752 1.50 -10J C16 C22 H10 119.919 1.50 -10J C28 C24 C16 119.353 1.50 -10J C28 C24 H11 120.083 1.50 -10J C16 C24 H11 120.564 1.50 -10J C17 C26 C30 120.079 1.50 -10J C17 C26 H12 120.009 1.50 -10J C30 C26 H12 119.913 1.50 -10J C28 C27 C18 120.930 1.50 -10J C28 C27 H13 119.635 1.50 -10J C18 C27 H13 119.435 1.50 -10J C27 C28 C24 120.772 1.50 -10J C27 C28 H14 119.559 1.50 -10J C24 C28 H14 119.669 1.50 -10J N3 C29 H15 109.481 1.50 -10J N3 C29 H16 109.481 1.50 -10J N3 C29 H17 109.481 1.50 -10J H15 C29 H16 109.428 1.50 -10J H15 C29 H17 109.428 1.50 -10J H16 C29 H17 109.428 1.50 -10J C26 C30 C33 120.212 1.50 -10J C26 C30 H18 119.849 1.50 -10J C33 C30 H18 119.939 1.50 -10J C17 C31 C32 120.079 1.50 -10J C17 C31 H19 120.009 1.50 -10J C32 C31 H19 119.913 1.50 -10J C31 C32 C33 120.212 1.50 -10J C31 C32 H20 119.849 1.50 -10J C33 C32 H20 119.939 1.50 -10J C32 C33 C30 119.930 1.50 -10J C32 C33 H21 120.035 1.50 -10J C30 C33 H21 120.035 1.50 +10J C8 C1 C9 114.955 3.00 +10J C8 C1 C2 113.804 1.50 +10J C8 C1 N6 112.904 3.00 +10J C9 C1 C2 102.599 3.00 +10J C9 C1 N6 111.606 3.00 +10J C2 C1 N6 109.947 3.00 +10J C1 C2 C11 102.599 3.00 +10J C1 C2 C5 112.188 3.00 +10J C1 C2 H1 108.541 2.44 +10J C11 C2 C5 115.040 3.00 +10J C11 C2 H1 108.413 1.50 +10J C5 C2 H1 110.338 1.56 +10J C5 N3 C4 121.168 3.00 +10J C5 N3 C29 118.036 1.50 +10J C4 N3 C29 120.796 1.51 +10J N6 C4 N3 118.047 3.00 +10J N6 C4 N21 121.097 1.50 +10J N3 C4 N21 120.856 2.41 +10J C2 C5 O23 122.817 1.80 +10J C2 C5 N3 116.666 3.00 +10J O23 C5 N3 120.517 1.50 +10J C1 N6 C4 122.493 3.00 +10J C1 N6 H22 118.394 3.00 +10J C4 N6 H22 119.113 3.00 +10J C9 N7 C10 124.354 3.00 +10J C9 N7 C11 111.292 1.50 +10J C10 N7 C11 124.354 3.00 +10J S14 C8 C12 109.724 2.01 +10J S14 C8 C1 122.918 3.00 +10J C12 C8 C1 127.357 3.00 +10J C1 C9 N7 102.684 3.00 +10J C1 C9 H2 110.336 2.67 +10J C1 C9 H3 110.336 2.67 +10J N7 C9 H2 111.164 1.50 +10J N7 C9 H3 111.164 1.50 +10J H2 C9 H3 109.021 1.50 +10J O25 C10 N7 121.397 1.50 +10J O25 C10 C17 120.546 2.21 +10J N7 C10 C17 118.057 2.17 +10J N7 C11 C2 102.684 3.00 +10J N7 C11 H4 111.164 1.50 +10J N7 C11 H5 111.164 1.50 +10J C2 C11 H4 111.326 1.50 +10J C2 C11 H5 111.326 1.50 +10J H4 C11 H5 108.561 1.74 +10J C13 C12 C8 108.098 3.00 +10J C13 C12 H6 125.491 1.74 +10J C8 C12 H6 126.411 2.83 +10J C15 C13 C18 123.808 2.85 +10J C15 C13 C12 110.109 1.50 +10J C18 C13 C12 126.083 3.00 +10J C15 S14 C8 100.336 1.50 +10J S14 C15 C13 111.733 1.50 +10J S14 C15 H7 123.907 2.49 +10J C13 C15 H7 124.361 3.00 +10J C24 C16 C22 119.459 1.50 +10J C24 C16 C20 120.343 1.50 +10J C22 C16 C20 120.198 1.50 +10J C10 C17 C31 120.253 3.00 +10J C10 C17 C26 120.253 3.00 +10J C31 C17 C26 119.493 1.50 +10J C27 C18 C13 120.522 1.66 +10J C27 C18 C22 118.956 1.50 +10J C13 C18 C22 120.522 1.66 +10J C16 C20 N19 180.000 3.00 +10J C4 N21 H8 119.833 3.00 +10J C4 N21 H9 119.833 3.00 +10J H8 N21 H9 120.335 3.00 +10J C18 C22 C16 120.999 1.50 +10J C18 C22 H10 119.404 1.50 +10J C16 C22 H10 119.597 1.50 +10J C28 C24 C16 119.128 1.50 +10J C28 C24 H11 120.222 1.50 +10J C16 C24 H11 120.651 1.50 +10J C17 C26 C30 120.042 1.50 +10J C17 C26 H12 120.070 1.50 +10J C30 C26 H12 119.888 1.50 +10J C28 C27 C18 120.909 1.50 +10J C28 C27 H13 119.653 1.50 +10J C18 C27 H13 119.438 1.50 +10J C27 C28 C24 120.550 1.50 +10J C27 C28 H14 119.681 1.50 +10J C24 C28 H14 119.769 1.50 +10J N3 C29 H15 109.472 1.50 +10J N3 C29 H16 109.472 1.50 +10J N3 C29 H17 109.472 1.50 +10J H15 C29 H16 109.444 1.72 +10J H15 C29 H17 109.444 1.72 +10J H16 C29 H17 109.444 1.72 +10J C26 C30 C33 120.244 1.50 +10J C26 C30 H18 119.823 1.50 +10J C33 C30 H18 119.933 1.50 +10J C17 C31 C32 120.042 1.50 +10J C17 C31 H19 120.070 1.50 +10J C32 C31 H19 119.888 1.50 +10J C31 C32 C33 120.244 1.50 +10J C31 C32 H20 119.823 1.50 +10J C33 C32 H20 119.933 1.50 +10J C32 C33 C30 119.936 1.50 +10J C32 C33 H21 120.032 1.50 +10J C30 C33 H21 120.032 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -263,40 +325,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -10J sp3_sp3_22 C8 C1 C2 C11 -60.000 10.0 3 -10J sp2_sp3_26 C4 N6 C1 C8 120.000 10.0 6 -10J sp2_sp3_19 S14 C8 C1 C9 150.000 10.0 6 -10J sp3_sp3_4 C8 C1 C9 N7 -60.000 10.0 3 -10J const_sp2_sp2_9 C8 C12 C13 C15 0.000 5.0 2 -10J const_sp2_sp2_7 C18 C13 C15 S14 180.000 5.0 2 -10J sp2_sp2_13 C15 C13 C18 C27 180.000 5.0 2 -10J const_sp2_sp2_3 C13 C15 S14 C8 0.000 5.0 2 -10J other_tor_1 N19 C20 C16 C24 90.000 10.0 1 -10J const_59 C20 C16 C22 C18 180.000 10.0 2 -10J const_15 C20 C16 C24 C28 180.000 10.0 2 -10J const_63 C10 C17 C26 C30 180.000 10.0 2 -10J const_35 C10 C17 C31 C32 180.000 10.0 2 -10J const_29 C27 C18 C22 C16 0.000 10.0 2 -10J const_27 C13 C18 C27 C28 180.000 10.0 2 -10J sp3_sp3_10 N7 C11 C2 C1 -60.000 10.0 3 -10J sp2_sp3_16 O23 C5 C2 C1 180.000 10.0 6 -10J const_17 C16 C24 C28 C27 0.000 10.0 2 -10J const_49 C17 C26 C30 C33 0.000 10.0 2 -10J const_21 C18 C27 C28 C24 0.000 10.0 2 -10J const_45 C26 C30 C33 C32 0.000 10.0 2 -10J sp2_sp3_31 C5 N3 C29 H15 150.000 10.0 6 -10J sp2_sp2_8 N21 C4 N3 C29 0.000 5.0 2 -10J sp2_sp2_4 O23 C5 N3 C29 0.000 5.0 2 -10J const_37 C17 C31 C32 C33 0.000 10.0 2 -10J const_41 C31 C32 C33 C30 0.000 10.0 2 -10J sp2_sp2_25 N6 C4 N21 H8 180.000 5.0 2 -10J sp2_sp2_11 N21 C4 N6 C1 180.000 5.0 2 -10J sp2_sp3_10 C10 N7 C11 C2 180.000 10.0 6 -10J sp2_sp3_4 C10 N7 C9 C1 180.000 10.0 6 -10J sp2_sp2_19 O25 C10 N7 C9 0.000 5.0 2 -10J const_53 C13 C12 C8 S14 0.000 10.0 2 -10J const_sp2_sp2_1 C12 C8 S14 C15 0.000 5.0 2 -10J sp2_sp2_23 O25 C10 C17 C31 0.000 5.0 2 +10J sp3_sp3_1 C8 C1 C2 C11 -60.000 10.0 3 +10J sp2_sp3_1 C4 N6 C1 C8 120.000 20.0 6 +10J sp2_sp3_2 S14 C8 C1 C9 150.000 20.0 6 +10J sp3_sp3_2 C8 C1 C9 N7 -60.000 10.0 3 +10J const_0 C8 C12 C13 C15 0.000 0.0 1 +10J const_1 C18 C13 C15 S14 180.000 0.0 1 +10J sp2_sp2_1 C15 C13 C18 C27 180.000 5.0 2 +10J const_2 C13 C15 S14 C8 0.000 0.0 1 +10J const_3 C20 C16 C22 C18 180.000 0.0 1 +10J const_4 C20 C16 C24 C28 180.000 0.0 1 +10J const_5 C10 C17 C26 C30 180.000 0.0 1 +10J const_6 C10 C17 C31 C32 180.000 0.0 1 +10J const_7 C27 C18 C22 C16 0.000 0.0 1 +10J const_8 C13 C18 C27 C28 180.000 0.0 1 +10J sp3_sp3_3 N7 C11 C2 C1 -60.000 10.0 3 +10J sp2_sp3_3 O23 C5 C2 C1 180.000 20.0 6 +10J const_9 C16 C24 C28 C27 0.000 0.0 1 +10J const_10 C17 C26 C30 C33 0.000 0.0 1 +10J const_11 C18 C27 C28 C24 0.000 0.0 1 +10J const_12 C26 C30 C33 C32 0.000 0.0 1 +10J sp2_sp3_4 C5 N3 C29 H15 150.000 20.0 6 +10J sp2_sp2_2 N21 C4 N3 C29 0.000 5.0 1 +10J sp2_sp2_3 O23 C5 N3 C29 0.000 5.0 1 +10J const_13 C17 C31 C32 C33 0.000 0.0 1 +10J const_14 C31 C32 C33 C30 0.000 0.0 1 +10J sp2_sp2_4 N6 C4 N21 H8 180.000 5.0 2 +10J sp2_sp2_5 N21 C4 N6 C1 180.000 5.0 1 +10J sp2_sp3_5 C10 N7 C11 C2 180.000 20.0 6 +10J sp2_sp3_6 C10 N7 C9 C1 180.000 20.0 6 +10J sp2_sp2_6 O25 C10 N7 C9 0.000 5.0 2 +10J const_15 C13 C12 C8 S14 0.000 0.0 1 +10J const_16 C12 C8 S14 C15 0.000 0.0 1 +10J sp2_sp2_7 O25 C10 C17 C31 0.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -305,93 +367,130 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -10J chir_1 C1 N6 C8 C9 negative -10J chir_2 C2 C5 C1 C11 negative +10J chir_1 C1 N6 C8 C9 negative +10J chir_2 C2 C5 C1 C11 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -10J plan-1 C1 0.020 -10J plan-1 C12 0.020 -10J plan-1 C13 0.020 -10J plan-1 C15 0.020 -10J plan-1 C18 0.020 -10J plan-1 C8 0.020 -10J plan-1 H6 0.020 -10J plan-1 H7 0.020 -10J plan-1 S14 0.020 -10J plan-2 C13 0.020 -10J plan-2 C16 0.020 -10J plan-2 C18 0.020 -10J plan-2 C20 0.020 -10J plan-2 C22 0.020 -10J plan-2 C24 0.020 -10J plan-2 C27 0.020 -10J plan-2 C28 0.020 -10J plan-2 H10 0.020 -10J plan-2 H11 0.020 -10J plan-2 H13 0.020 -10J plan-2 H14 0.020 -10J plan-3 C10 0.020 -10J plan-3 C17 0.020 -10J plan-3 C26 0.020 -10J plan-3 C30 0.020 -10J plan-3 C31 0.020 -10J plan-3 C32 0.020 -10J plan-3 C33 0.020 -10J plan-3 H12 0.020 -10J plan-3 H18 0.020 -10J plan-3 H19 0.020 -10J plan-3 H20 0.020 -10J plan-3 H21 0.020 -10J plan-4 C29 0.020 -10J plan-4 C4 0.020 -10J plan-4 C5 0.020 -10J plan-4 N3 0.020 -10J plan-5 C4 0.020 -10J plan-5 N21 0.020 -10J plan-5 N3 0.020 -10J plan-5 N6 0.020 -10J plan-6 C2 0.020 -10J plan-6 C5 0.020 -10J plan-6 N3 0.020 -10J plan-6 O23 0.020 -10J plan-7 C1 0.020 -10J plan-7 C4 0.020 -10J plan-7 H22 0.020 -10J plan-7 N6 0.020 -10J plan-8 C10 0.020 -10J plan-8 C11 0.020 -10J plan-8 C9 0.020 -10J plan-8 N7 0.020 -10J plan-9 C10 0.020 -10J plan-9 C17 0.020 -10J plan-9 N7 0.020 -10J plan-9 O25 0.020 -10J plan-10 C4 0.020 -10J plan-10 H8 0.020 -10J plan-10 H9 0.020 -10J plan-10 N21 0.020 +10J plan-1 C1 0.020 +10J plan-1 C12 0.020 +10J plan-1 C13 0.020 +10J plan-1 C15 0.020 +10J plan-1 C18 0.020 +10J plan-1 C8 0.020 +10J plan-1 H6 0.020 +10J plan-1 H7 0.020 +10J plan-1 S14 0.020 +10J plan-2 C13 0.020 +10J plan-2 C16 0.020 +10J plan-2 C18 0.020 +10J plan-2 C20 0.020 +10J plan-2 C22 0.020 +10J plan-2 C24 0.020 +10J plan-2 C27 0.020 +10J plan-2 C28 0.020 +10J plan-2 H10 0.020 +10J plan-2 H11 0.020 +10J plan-2 H13 0.020 +10J plan-2 H14 0.020 +10J plan-3 C10 0.020 +10J plan-3 C17 0.020 +10J plan-3 C26 0.020 +10J plan-3 C30 0.020 +10J plan-3 C31 0.020 +10J plan-3 C32 0.020 +10J plan-3 C33 0.020 +10J plan-3 H12 0.020 +10J plan-3 H18 0.020 +10J plan-3 H19 0.020 +10J plan-3 H20 0.020 +10J plan-3 H21 0.020 +10J plan-4 C29 0.020 +10J plan-4 C4 0.020 +10J plan-4 C5 0.020 +10J plan-4 N3 0.020 +10J plan-5 C4 0.020 +10J plan-5 N21 0.020 +10J plan-5 N3 0.020 +10J plan-5 N6 0.020 +10J plan-6 C2 0.020 +10J plan-6 C5 0.020 +10J plan-6 N3 0.020 +10J plan-6 O23 0.020 +10J plan-7 C1 0.020 +10J plan-7 C4 0.020 +10J plan-7 H22 0.020 +10J plan-7 N6 0.020 +10J plan-8 C10 0.020 +10J plan-8 C11 0.020 +10J plan-8 C9 0.020 +10J plan-8 N7 0.020 +10J plan-9 C10 0.020 +10J plan-9 C17 0.020 +10J plan-9 N7 0.020 +10J plan-9 O25 0.020 +10J plan-10 C4 0.020 +10J plan-10 H8 0.020 +10J plan-10 H9 0.020 +10J plan-10 N21 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +10J ring-1 C1 NO +10J ring-1 C2 NO +10J ring-1 N7 NO +10J ring-1 C9 NO +10J ring-1 C11 NO +10J ring-2 C1 NO +10J ring-2 C2 NO +10J ring-2 N3 NO +10J ring-2 C4 NO +10J ring-2 C5 NO +10J ring-2 N6 NO +10J ring-3 C8 YES +10J ring-3 C12 YES +10J ring-3 C13 YES +10J ring-3 S14 YES +10J ring-3 C15 YES +10J ring-4 C16 YES +10J ring-4 C18 YES +10J ring-4 C22 YES +10J ring-4 C24 YES +10J ring-4 C27 YES +10J ring-4 C28 YES +10J ring-5 C17 YES +10J ring-5 C26 YES +10J ring-5 C30 YES +10J ring-5 C31 YES +10J ring-5 C32 YES +10J ring-5 C33 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -10J SMILES ACDLabs 12.01 O=C(c1ccccc1)N4CC5(c3scc(c2cc(C#N)ccc2)c3)NC(=[N@H])N(C(=O)C5C4)C -10J InChI InChI 1.03 InChI=1S/C25H21N5O2S/c1-29-23(32)20-13-30(22(31)17-7-3-2-4-8-17)15-25(20,28-24(29)27)21-11-19(14-33-21)18-9-5-6-16(10-18)12-26/h2-11,14,20H,13,15H2,1H3,(H2,27,28)/t20-,25-/m0/s1 -10J InChIKey InChI 1.03 POOXGNGZUXTIQE-CPJSRVTESA-N -10J SMILES_CANONICAL CACTVS 3.370 CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)C(=O)c3ccccc3)c4scc(c4)c5cccc(c5)C#N -10J SMILES CACTVS 3.370 CN1C(=N)N[C]2(CN(C[CH]2C1=O)C(=O)c3ccccc3)c4scc(c4)c5cccc(c5)C#N -10J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)C(=O)c3ccccc3)c4cc(cs4)c5cccc(c5)C#N" -10J SMILES "OpenEye OEToolkits" 1.7.6 CN1C(=O)C2CN(CC2(NC1=N)c3cc(cs3)c4cccc(c4)C#N)C(=O)c5ccccc5 +10J SMILES ACDLabs 12.01 "O=C(c1ccccc1)N4CC5(c3scc(c2cc(C#N)ccc2)c3)NC(=[N@H])N(C(=O)C5C4)C" +10J InChI InChI 1.03 "InChI=1S/C25H21N5O2S/c1-29-23(32)20-13-30(22(31)17-7-3-2-4-8-17)15-25(20,28-24(29)27)21-11-19(14-33-21)18-9-5-6-16(10-18)12-26/h2-11,14,20H,13,15H2,1H3,(H2,27,28)/t20-,25-/m0/s1" +10J InChIKey InChI 1.03 POOXGNGZUXTIQE-CPJSRVTESA-N +10J SMILES_CANONICAL CACTVS 3.370 "CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)C(=O)c3ccccc3)c4scc(c4)c5cccc(c5)C#N" +10J SMILES CACTVS 3.370 "CN1C(=N)N[C]2(CN(C[CH]2C1=O)C(=O)c3ccccc3)c4scc(c4)c5cccc(c5)C#N" +10J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)C(=O)c3ccccc3)c4cc(cs4)c5cccc(c5)C#N" +10J SMILES "OpenEye OEToolkits" 1.7.6 "CN1C(=O)C2CN(CC2(NC1=N)c3cc(cs3)c4cccc(c4)C#N)C(=O)c5ccccc5" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -10J acedrg 243 "dictionary generator" -10J acedrg_database 11 "data source" -10J rdkit 2017.03.2 "Chemoinformatics tool" -10J refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +10J acedrg 326 "dictionary generator" +10J acedrg_database 12 "data source" +10J rdkit 2023.03.3 "Chemoinformatics tool" +10J servalcat 0.4.120 'optimization tool' diff --git a/1/10N.cif b/1/10N.cif index 3a4a3e312..0935f83a3 100644 --- a/1/10N.cif +++ b/1/10N.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,134 +7,192 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -10N 10N N-(3-{[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl}pyridin-2-yl)-N-methylmethanesulfonamide NON-POLYMER 51 31 . -# +10N 10N "N-(3-{[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl}pyridin-2-yl)-N-methylmethanesulfonamide" NON-POLYMER 51 31 . + data_comp_10N -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -10N N1 N NRD6 0 22.325 -5.767 -39.903 -10N C2 C CR16 0 21.875 -4.603 -40.402 -10N C3 C CR6 0 21.778 -4.355 -41.833 -10N C4 C CR6 0 22.163 -5.360 -42.743 -10N N5 N NT1 0 22.088 -5.170 -44.127 -10N C6 C CH2 0 21.113 -5.867 -44.959 -10N C7 C CR6 0 19.704 -5.344 -44.781 -10N C8 C CR16 0 19.364 -4.078 -45.256 -10N C9 C CR16 0 18.081 -3.590 -45.100 -10N C10 C CR16 0 17.153 -4.390 -44.464 -10N N11 N NRD6 0 17.420 -5.611 -43.990 -10N C12 C CR6 0 18.679 -6.101 -44.135 -10N N13 N NT 0 18.909 -7.385 -43.622 -10N S14 S S3 0 18.828 -7.661 -41.991 -10N O15 O O 0 19.462 -6.566 -41.335 -10N O16 O O 0 17.471 -7.962 -41.677 -10N C17 C CH3 0 19.786 -9.101 -41.679 -10N C18 C CH3 0 18.852 -8.541 -44.517 -10N C19 C CR56 0 22.632 -6.574 -42.196 -10N C20 C CR56 0 22.687 -6.712 -40.788 -10N N21 N NR5 0 23.167 -7.956 -40.501 -10N C22 C CR5 0 23.423 -8.623 -41.690 -10N C23 C CR15 0 23.105 -7.802 -42.734 -10N C24 C CR6 0 23.947 -9.988 -41.702 -10N C25 C CR16 0 24.904 -10.397 -40.771 -10N C26 C CR16 0 25.398 -11.694 -40.788 -10N C27 C CR16 0 24.948 -12.597 -41.730 -10N C28 C CR16 0 24.003 -12.208 -42.658 -10N C29 C CR16 0 23.504 -10.914 -42.648 -10N C30 C CSP 0 21.279 -3.065 -42.236 -10N N31 N NSP 0 20.869 -2.050 -42.591 -10N H1 H H 0 21.615 -3.926 -39.806 -10N H2 H H 0 22.394 -4.411 -44.448 -10N H3 H H 0 21.142 -6.822 -44.749 -10N H4 H H 0 21.371 -5.764 -45.899 -10N H5 H H 0 20.021 -3.556 -45.686 -10N H6 H H 0 17.846 -2.735 -45.419 -10N H7 H H 0 16.276 -4.060 -44.357 -10N H8 H H 0 19.251 -9.888 -41.862 -10N H9 H H 0 20.064 -9.107 -40.751 -10N H10 H H 0 20.567 -9.099 -42.252 -10N H11 H H 0 18.586 -8.260 -45.403 -10N H12 H H 0 18.211 -9.182 -44.180 -10N H13 H H 0 19.724 -8.957 -44.563 -10N H14 H H 0 23.293 -8.280 -39.690 -10N H15 H H 0 23.185 -8.015 -43.647 -10N H16 H H 0 25.216 -9.787 -40.124 -10N H17 H H 0 26.043 -11.958 -40.153 -10N H18 H H 0 25.286 -13.479 -41.739 -10N H19 H H 0 23.694 -12.824 -43.303 -10N H20 H H 0 22.859 -10.656 -43.285 +10N N1 N1 N N20 0 2.392 -2.730 2.519 +10N C2 C2 C CR16 0 1.170 -3.255 2.472 +10N C3 C3 C CR6 0 0.118 -2.744 1.612 +10N C4 C4 C CR6 0 0.380 -1.619 0.789 +10N N5 N5 N NH1 0 -0.491 -0.997 -0.127 +10N C6 C6 C CH2 0 -1.938 -0.814 -0.037 +10N C7 C7 C CR6 0 -2.763 -1.035 -1.286 +10N C8 C8 C CR16 0 -2.477 -2.143 -2.085 +10N C9 C9 C CR16 0 -3.191 -2.393 -3.233 +10N C10 C10 C CR16 0 -4.191 -1.533 -3.555 +10N N11 N11 N N20 0 -4.492 -0.455 -2.829 +10N C12 C12 C CR6 0 -3.851 -0.213 -1.667 +10N N13 N13 N NH0 0 -4.283 0.998 -1.011 +10N S14 S14 S S3 0 -4.889 1.079 0.565 +10N O15 O15 O O 0 -6.166 1.708 0.507 +10N O16 O16 O O 0 -4.817 -0.216 1.152 +10N C17 C17 C CH3 0 -3.842 2.139 1.496 +10N C18 C18 C CH3 0 -4.473 2.187 -1.849 +10N C19 C19 C CR56 0 1.699 -1.098 0.838 +10N C20 C20 C CR56 0 2.627 -1.682 1.721 +10N N21 N21 N NH1 0 3.806 -1.006 1.617 +10N C22 C22 C CR5 0 3.665 0.028 0.697 +10N C23 C23 C CR15 0 2.379 -0.023 0.205 +10N C24 C24 C CR6 0 4.774 0.941 0.337 +10N C25 C25 C CR16 0 4.678 1.770 -0.785 +10N C26 C26 C CR16 0 5.711 2.622 -1.136 +10N C27 C27 C CR16 0 6.864 2.662 -0.389 +10N C28 C28 C CR16 0 6.989 1.853 0.713 +10N C29 C29 C CR16 0 5.964 0.995 1.072 +10N C30 C30 C CSP 0 -1.122 -3.463 1.717 +10N N31 N31 N NSP 0 -2.107 -4.036 1.800 +10N H1 H1 H H 0 0.979 -3.994 3.025 +10N H2 H2 H H 0 -0.144 -0.685 -0.870 +10N H3 H3 H H 0 -2.288 -1.397 0.666 +10N H4 H4 H H 0 -2.085 0.103 0.260 +10N H5 H5 H H 0 -1.774 -2.721 -1.833 +10N H6 H6 H H 0 -2.995 -3.138 -3.778 +10N H7 H7 H H 0 -4.690 -1.692 -4.340 +10N H8 H8 H H 0 -3.817 3.011 1.080 +10N H9 H9 H H 0 -2.951 1.769 1.527 +10N H10 H10 H H 0 -4.189 2.220 2.395 +10N H11 H11 H H 0 -3.863 2.160 -2.608 +10N H12 H12 H H 0 -4.298 2.989 -1.329 +10N H13 H13 H H 0 -5.390 2.209 -2.174 +10N H14 H14 H H 0 4.539 -1.209 2.075 +10N H15 H15 H H 0 2.008 0.564 -0.435 +10N H16 H16 H H 0 3.895 1.757 -1.309 +10N H17 H17 H H 0 5.623 3.176 -1.893 +10N H18 H18 H H 0 7.566 3.244 -0.632 +10N H19 H19 H H 0 7.778 1.879 1.227 +10N H20 H20 H H 0 6.067 0.453 1.834 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +10N N1 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>} +10N C2 C[6a](N[6a]C[5a,6a])(C[6a]C[6a]C)(H){1|C<3>,2|N<3>} +10N C3 C[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H)(CN){2|C<3>} +10N C4 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(NCH){1|C<3>,1|N<2>,1|N<3>,2|H<1>} +10N N5 N(C[6a]C[5a,6a]C[6a])(CC[6a]HH)(H) +10N C6 C(C[6a]C[6a]2)(NC[6a]H)(H)2 +10N C7 C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(CHHN){1|C<3>,1|H<1>} +10N C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>} +10N C9 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|C<4>} +10N C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +10N N11 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,1|C<4>,1|H<1>} +10N C12 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NCS){1|C<3>,2|H<1>} +10N N13 N(C[6a]C[6a]N[6a])(SCOO)(CH3) +10N S14 S(NC[6a]C)(CH3)(O)2 +10N O15 O(SCNO) +10N O16 O(SCNO) +10N C17 C(SNOO)(H)3 +10N C18 C(NC[6a]S)(H)3 +10N C19 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]N){1|C<2>,1|H<1>,2|C<3>} +10N C20 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|N<3>,2|C<3>,2|H<1>} +10N N21 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,4|C<3>} +10N C22 C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>} +10N C23 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,1|N<2>,1|N<3>,3|C<3>} +10N C24 C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +10N C25 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|N<3>,2|C<3>,2|H<1>} +10N C26 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +10N C27 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +10N C28 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +10N C29 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|N<3>,2|C<3>,2|H<1>} +10N C30 C(C[6a]C[6a]2)(N) +10N N31 N(CC[6a]) +10N H1 H(C[6a]C[6a]N[6a]) +10N H2 H(NC[6a]C) +10N H3 H(CC[6a]HN) +10N H4 H(CC[6a]HN) +10N H5 H(C[6a]C[6a]2) +10N H6 H(C[6a]C[6a]2) +10N H7 H(C[6a]C[6a]N[6a]) +10N H8 H(CHHS) +10N H9 H(CHHS) +10N H10 H(CHHS) +10N H11 H(CHHN) +10N H12 H(CHHN) +10N H13 H(CHHN) +10N H14 H(N[5a]C[5a,6a]C[5a]) +10N H15 H(C[5a]C[5a,6a]C[5a]) +10N H16 H(C[6a]C[6a]2) +10N H17 H(C[6a]C[6a]2) +10N H18 H(C[6a]C[6a]2) +10N H19 H(C[6a]C[6a]2) +10N H20 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -10N C9 C10 SINGLE y 1.374 0.0152 1.374 0.0152 -10N C8 C9 DOUBLE y 1.379 0.0100 1.379 0.0100 -10N C10 N11 DOUBLE y 1.332 0.0100 1.332 0.0100 -10N C7 C8 SINGLE y 1.392 0.0100 1.392 0.0100 -10N N11 C12 SINGLE y 1.343 0.0178 1.343 0.0178 -10N C27 C28 DOUBLE y 1.376 0.0124 1.376 0.0124 -10N C28 C29 SINGLE y 1.384 0.0100 1.384 0.0100 -10N C7 C12 DOUBLE y 1.416 0.0135 1.416 0.0135 -10N C6 C7 SINGLE n 1.511 0.0100 1.511 0.0100 -10N C12 N13 SINGLE n 1.391 0.0200 1.391 0.0200 -10N C26 C27 SINGLE y 1.376 0.0114 1.376 0.0114 -10N C24 C29 DOUBLE y 1.393 0.0100 1.393 0.0100 -10N N5 C6 SINGLE n 1.458 0.0128 1.458 0.0128 -10N N13 C18 SINGLE n 1.458 0.0149 1.458 0.0149 -10N N13 S14 SINGLE n 1.648 0.0200 1.648 0.0200 -10N C25 C26 DOUBLE y 1.384 0.0100 1.384 0.0100 -10N C24 C25 SINGLE y 1.393 0.0100 1.393 0.0100 -10N C22 C24 SINGLE n 1.462 0.0100 1.462 0.0100 -10N C22 C23 DOUBLE y 1.366 0.0100 1.366 0.0100 -10N C19 C23 SINGLE y 1.425 0.0100 1.425 0.0100 -10N C4 N5 SINGLE n 1.396 0.0200 1.396 0.0200 -10N N21 C22 SINGLE y 1.384 0.0100 1.384 0.0100 -10N S14 O16 DOUBLE n 1.425 0.0100 1.425 0.0100 -10N S14 O15 DOUBLE n 1.425 0.0100 1.425 0.0100 -10N S14 C17 SINGLE n 1.756 0.0200 1.756 0.0200 -10N C4 C19 DOUBLE y 1.411 0.0106 1.411 0.0106 -10N C19 C20 SINGLE y 1.412 0.0120 1.412 0.0120 -10N C3 C4 SINGLE y 1.407 0.0100 1.407 0.0100 -10N C20 N21 SINGLE y 1.362 0.0100 1.362 0.0100 -10N N1 C20 DOUBLE y 1.339 0.0100 1.339 0.0100 -10N C3 C30 SINGLE n 1.440 0.0102 1.440 0.0102 -10N C2 C3 DOUBLE y 1.447 0.0174 1.447 0.0174 -10N C30 N31 TRIPLE n 1.149 0.0200 1.149 0.0200 -10N N1 C2 SINGLE y 1.332 0.0144 1.332 0.0144 -10N C2 H1 SINGLE n 1.082 0.0130 0.939 0.0101 -10N N5 H2 SINGLE n 1.016 0.0100 0.879 0.0200 -10N C6 H3 SINGLE n 1.089 0.0100 0.980 0.0114 -10N C6 H4 SINGLE n 1.089 0.0100 0.980 0.0114 -10N C8 H5 SINGLE n 1.082 0.0130 0.943 0.0173 -10N C9 H6 SINGLE n 1.082 0.0130 0.942 0.0124 -10N C10 H7 SINGLE n 1.082 0.0130 0.943 0.0178 -10N C17 H8 SINGLE n 1.089 0.0100 0.969 0.0154 -10N C17 H9 SINGLE n 1.089 0.0100 0.969 0.0154 -10N C17 H10 SINGLE n 1.089 0.0100 0.969 0.0154 -10N C18 H11 SINGLE n 1.089 0.0100 0.967 0.0106 -10N C18 H12 SINGLE n 1.089 0.0100 0.967 0.0106 -10N C18 H13 SINGLE n 1.089 0.0100 0.967 0.0106 -10N N21 H14 SINGLE n 1.016 0.0100 0.882 0.0200 -10N C23 H15 SINGLE n 1.082 0.0130 0.941 0.0120 -10N C25 H16 SINGLE n 1.082 0.0130 0.942 0.0147 -10N C26 H17 SINGLE n 1.082 0.0130 0.943 0.0180 -10N C27 H18 SINGLE n 1.082 0.0130 0.944 0.0161 -10N C28 H19 SINGLE n 1.082 0.0130 0.943 0.0180 -10N C29 H20 SINGLE n 1.082 0.0130 0.942 0.0147 +10N C9 C10 SINGLE y 1.373 0.0197 1.373 0.0197 +10N C8 C9 DOUBLE y 1.378 0.0100 1.378 0.0100 +10N C10 N11 DOUBLE y 1.336 0.0100 1.336 0.0100 +10N C7 C8 SINGLE y 1.392 0.0100 1.392 0.0100 +10N N11 C12 SINGLE y 1.341 0.0127 1.341 0.0127 +10N C27 C28 DOUBLE y 1.376 0.0151 1.376 0.0151 +10N C28 C29 SINGLE y 1.384 0.0100 1.384 0.0100 +10N C7 C12 DOUBLE y 1.403 0.0102 1.403 0.0102 +10N C6 C7 SINGLE n 1.510 0.0100 1.510 0.0100 +10N C12 N13 SINGLE n 1.391 0.0200 1.391 0.0200 +10N C26 C27 SINGLE y 1.376 0.0130 1.376 0.0130 +10N C24 C29 DOUBLE y 1.394 0.0110 1.394 0.0110 +10N N5 C6 SINGLE n 1.457 0.0100 1.457 0.0100 +10N N13 C18 SINGLE n 1.453 0.0136 1.453 0.0136 +10N N13 S14 SINGLE n 1.649 0.0200 1.649 0.0200 +10N C25 C26 DOUBLE y 1.384 0.0100 1.384 0.0100 +10N C24 C25 SINGLE y 1.394 0.0110 1.394 0.0110 +10N C22 C24 SINGLE n 1.461 0.0142 1.461 0.0142 +10N C22 C23 DOUBLE y 1.372 0.0132 1.372 0.0132 +10N C19 C23 SINGLE y 1.422 0.0119 1.422 0.0119 +10N C4 N5 SINGLE n 1.375 0.0200 1.375 0.0200 +10N N21 C22 SINGLE y 1.386 0.0100 1.386 0.0100 +10N S14 O16 DOUBLE n 1.424 0.0100 1.424 0.0100 +10N S14 O15 DOUBLE n 1.424 0.0100 1.424 0.0100 +10N S14 C17 SINGLE n 1.753 0.0100 1.753 0.0100 +10N C4 C19 DOUBLE y 1.414 0.0155 1.414 0.0155 +10N C19 C20 SINGLE y 1.412 0.0184 1.412 0.0184 +10N C3 C4 SINGLE y 1.407 0.0131 1.407 0.0131 +10N C20 N21 SINGLE y 1.362 0.0100 1.362 0.0100 +10N N1 C20 DOUBLE y 1.339 0.0100 1.339 0.0100 +10N C3 C30 SINGLE n 1.436 0.0100 1.436 0.0100 +10N C2 C3 DOUBLE y 1.453 0.0200 1.453 0.0200 +10N C30 N31 TRIPLE n 1.143 0.0104 1.143 0.0104 +10N N1 C2 SINGLE y 1.331 0.0175 1.331 0.0175 +10N C2 H1 SINGLE n 1.085 0.0150 0.943 0.0140 +10N N5 H2 SINGLE n 1.013 0.0120 0.877 0.0166 +10N C6 H3 SINGLE n 1.092 0.0100 0.982 0.0142 +10N C6 H4 SINGLE n 1.092 0.0100 0.982 0.0142 +10N C8 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +10N C9 H6 SINGLE n 1.085 0.0150 0.943 0.0128 +10N C10 H7 SINGLE n 1.085 0.0150 0.943 0.0175 +10N C17 H8 SINGLE n 1.092 0.0100 0.967 0.0162 +10N C17 H9 SINGLE n 1.092 0.0100 0.967 0.0162 +10N C17 H10 SINGLE n 1.092 0.0100 0.967 0.0162 +10N C18 H11 SINGLE n 1.092 0.0100 0.973 0.0189 +10N C18 H12 SINGLE n 1.092 0.0100 0.973 0.0189 +10N C18 H13 SINGLE n 1.092 0.0100 0.973 0.0189 +10N N21 H14 SINGLE n 1.013 0.0120 0.890 0.0200 +10N C23 H15 SINGLE n 1.085 0.0150 0.944 0.0158 +10N C25 H16 SINGLE n 1.085 0.0150 0.942 0.0139 +10N C26 H17 SINGLE n 1.085 0.0150 0.943 0.0175 +10N C27 H18 SINGLE n 1.085 0.0150 0.944 0.0170 +10N C28 H19 SINGLE n 1.085 0.0150 0.943 0.0175 +10N C29 H20 SINGLE n 1.085 0.0150 0.942 0.0139 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -143,96 +200,97 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -10N C20 N1 C2 115.179 1.50 -10N C3 C2 N1 122.035 1.50 -10N C3 C2 H1 119.056 1.50 -10N N1 C2 H1 118.909 1.50 -10N C4 C3 C30 122.074 2.35 -10N C4 C3 C2 120.877 1.50 -10N C30 C3 C2 117.049 3.00 -10N N5 C4 C19 122.011 2.56 -10N N5 C4 C3 119.831 2.63 -10N C19 C4 C3 118.158 1.50 -10N C6 N5 C4 120.413 3.00 -10N C6 N5 H2 114.090 3.00 -10N C4 N5 H2 114.803 3.00 -10N C7 C6 N5 112.805 2.17 -10N C7 C6 H3 109.005 1.50 -10N C7 C6 H4 109.005 1.50 -10N N5 C6 H3 108.978 1.50 -10N N5 C6 H4 108.978 1.50 -10N H3 C6 H4 107.706 1.50 -10N C8 C7 C12 118.110 1.50 -10N C8 C7 C6 120.817 1.50 -10N C12 C7 C6 121.073 1.50 -10N C9 C8 C7 120.693 1.50 -10N C9 C8 H5 120.108 1.50 -10N C7 C8 H5 119.199 1.50 -10N C10 C9 C8 118.334 1.50 -10N C10 C9 H6 120.827 1.50 -10N C8 C9 H6 120.839 1.50 -10N C9 C10 N11 123.743 1.50 -10N C9 C10 H7 118.463 1.50 -10N N11 C10 H7 117.794 1.50 -10N C10 N11 C12 117.350 1.50 -10N N11 C12 C7 121.770 1.50 -10N N11 C12 N13 117.286 1.50 -10N C7 C12 N13 120.944 1.81 -10N C12 N13 C18 119.973 2.17 -10N C12 N13 S14 121.658 3.00 -10N C18 N13 S14 118.340 1.90 -10N N13 S14 O16 107.528 1.50 -10N N13 S14 O15 107.528 1.50 -10N N13 S14 C17 106.242 1.50 -10N O16 S14 O15 119.155 1.50 -10N O16 S14 C17 108.055 1.50 -10N O15 S14 C17 108.055 1.50 -10N S14 C17 H8 109.392 1.50 -10N S14 C17 H9 109.392 1.50 -10N S14 C17 H10 109.392 1.50 -10N H8 C17 H9 109.614 1.50 -10N H8 C17 H10 109.614 1.50 -10N H9 C17 H10 109.614 1.50 -10N N13 C18 H11 109.594 1.50 -10N N13 C18 H12 109.594 1.50 -10N N13 C18 H13 109.594 1.50 -10N H11 C18 H12 109.334 1.50 -10N H11 C18 H13 109.334 1.50 -10N H12 C18 H13 109.334 1.50 -10N C23 C19 C4 133.862 3.00 -10N C23 C19 C20 107.183 1.50 -10N C4 C19 C20 118.955 1.51 -10N C19 C20 N21 108.300 1.50 -10N C19 C20 N1 124.795 1.50 -10N N21 C20 N1 126.905 1.65 -10N C22 N21 C20 107.861 1.55 -10N C22 N21 H14 126.231 1.50 -10N C20 N21 H14 125.909 1.50 -10N C24 C22 C23 130.036 1.50 -10N C24 C22 N21 121.649 1.93 -10N C23 C22 N21 108.315 1.50 -10N C22 C23 C19 108.342 1.50 -10N C22 C23 H15 125.676 1.50 -10N C19 C23 H15 125.982 1.50 -10N C29 C24 C25 118.344 1.50 -10N C29 C24 C22 120.828 1.54 -10N C25 C24 C22 120.828 1.54 -10N C26 C25 C24 120.590 1.50 -10N C26 C25 H16 119.782 1.50 -10N C24 C25 H16 119.628 1.50 -10N C27 C26 C25 120.307 1.50 -10N C27 C26 H17 119.947 1.50 -10N C25 C26 H17 119.746 1.50 -10N C28 C27 C26 119.863 1.50 -10N C28 C27 H18 120.069 1.50 -10N C26 C27 H18 120.069 1.50 -10N C27 C28 C29 120.307 1.50 -10N C27 C28 H19 119.947 1.50 -10N C29 C28 H19 119.746 1.50 -10N C28 C29 C24 120.590 1.50 -10N C28 C29 H20 119.782 1.50 -10N C24 C29 H20 119.628 1.50 -10N C3 C30 N31 177.968 1.50 +10N C20 N1 C2 115.434 1.50 +10N C3 C2 N1 122.378 1.50 +10N C3 C2 H1 118.888 1.50 +10N N1 C2 H1 118.734 1.50 +10N C4 C3 C30 121.519 3.00 +10N C4 C3 C2 120.621 1.92 +10N C30 C3 C2 117.860 2.01 +10N N5 C4 C19 122.361 3.00 +10N N5 C4 C3 119.172 3.00 +10N C19 C4 C3 118.466 1.54 +10N C6 N5 C4 123.383 3.00 +10N C6 N5 H2 117.095 2.02 +10N C4 N5 H2 119.522 1.78 +10N C7 C6 N5 113.194 3.00 +10N C7 C6 H3 109.011 1.50 +10N C7 C6 H4 109.011 1.50 +10N N5 C6 H3 108.891 1.50 +10N N5 C6 H4 108.891 1.50 +10N H3 C6 H4 107.761 1.50 +10N C8 C7 C12 117.644 1.50 +10N C8 C7 C6 120.795 2.06 +10N C12 C7 C6 121.561 1.70 +10N C9 C8 C7 120.735 1.50 +10N C9 C8 H5 120.091 1.50 +10N C7 C8 H5 119.174 1.50 +10N C10 C9 C8 118.475 1.50 +10N C10 C9 H6 120.747 1.50 +10N C8 C9 H6 120.778 1.50 +10N C9 C10 N11 123.741 1.50 +10N C9 C10 H7 118.470 1.50 +10N N11 C10 H7 117.784 1.50 +10N C10 N11 C12 117.659 2.11 +10N N11 C12 C7 121.750 1.50 +10N N11 C12 N13 116.631 1.56 +10N C7 C12 N13 121.619 3.00 +10N C12 N13 C18 119.955 3.00 +10N C12 N13 S14 121.901 3.00 +10N C18 N13 S14 118.145 1.77 +10N N13 S14 O16 107.790 3.00 +10N N13 S14 O15 107.790 3.00 +10N N13 S14 C17 105.894 1.50 +10N O16 S14 O15 119.196 1.50 +10N O16 S14 C17 108.094 1.50 +10N O15 S14 C17 108.094 1.50 +10N S14 C17 H8 109.336 1.50 +10N S14 C17 H9 109.336 1.50 +10N S14 C17 H10 109.336 1.50 +10N H8 C17 H9 109.622 1.50 +10N H8 C17 H10 109.622 1.50 +10N H9 C17 H10 109.622 1.50 +10N N13 C18 H11 109.496 1.50 +10N N13 C18 H12 109.496 1.50 +10N N13 C18 H13 109.496 1.50 +10N H11 C18 H12 109.413 1.50 +10N H11 C18 H13 109.413 1.50 +10N H12 C18 H13 109.413 1.50 +10N C23 C19 C4 135.138 2.48 +10N C23 C19 C20 106.873 1.50 +10N C4 C19 C20 117.989 3.00 +10N C19 C20 N21 108.083 1.50 +10N C19 C20 N1 125.112 1.50 +10N N21 C20 N1 126.805 1.50 +10N C22 N21 C20 108.314 1.50 +10N C22 N21 H14 126.453 1.50 +10N C20 N21 H14 125.233 1.50 +10N C24 C22 C23 129.510 1.50 +10N C24 C22 N21 121.920 1.50 +10N C23 C22 N21 108.570 1.50 +10N C22 C23 C19 108.160 1.50 +10N C22 C23 H15 125.860 1.50 +10N C19 C23 H15 125.981 1.50 +10N C29 C24 C25 118.348 1.50 +10N C29 C24 C22 120.826 2.17 +10N C25 C24 C22 120.826 2.17 +10N C26 C25 C24 120.586 1.50 +10N C26 C25 H16 119.776 1.50 +10N C24 C25 H16 119.638 1.50 +10N C27 C26 C25 120.307 1.50 +10N C27 C26 H17 119.945 1.50 +10N C25 C26 H17 119.748 1.50 +10N C28 C27 C26 119.866 1.50 +10N C28 C27 H18 120.067 1.50 +10N C26 C27 H18 120.067 1.50 +10N C27 C28 C29 120.307 1.50 +10N C27 C28 H19 119.945 1.50 +10N C29 C28 H19 119.748 1.50 +10N C28 C29 C24 120.586 1.50 +10N C28 C29 H20 119.776 1.50 +10N C24 C29 H20 119.638 1.50 +10N C3 C30 N31 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -243,37 +301,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -10N const_79 C3 C2 N1 C20 0.000 10.0 2 -10N const_33 C19 C20 N1 C2 0.000 10.0 2 -10N const_16 N13 C12 N11 C10 180.000 10.0 2 -10N sp2_sp2_4 N11 C12 N13 C18 180.000 5.0 2 -10N sp2_sp3_23 C18 N13 S14 O16 -60.000 10.0 6 -10N sp2_sp3_16 S14 N13 C18 H11 180.000 10.0 6 -10N sp3_sp3_3 H8 C17 S14 N13 60.000 10.0 3 -10N const_35 C23 C19 C20 N21 0.000 10.0 2 -10N const_19 C4 C19 C23 C22 180.000 10.0 2 -10N const_29 C19 C20 N21 C22 0.000 10.0 2 -10N const_48 N1 C2 C3 C30 180.000 10.0 2 -10N const_27 C24 C22 N21 C20 180.000 10.0 2 -10N const_23 C24 C22 C23 C19 180.000 10.0 2 -10N sp2_sp2_5 C23 C22 C24 C29 180.000 5.0 2 -10N const_75 C29 C24 C25 C26 0.000 10.0 2 -10N const_51 C25 C24 C29 C28 0.000 10.0 2 -10N const_67 C24 C25 C26 C27 0.000 10.0 2 -10N const_63 C25 C26 C27 C28 0.000 10.0 2 -10N const_59 C26 C27 C28 C29 0.000 10.0 2 -10N const_55 C27 C28 C29 C24 0.000 10.0 2 -10N other_tor_1 N31 C30 C3 C4 90.000 10.0 1 -10N const_46 C30 C3 C4 N5 0.000 10.0 2 -10N const_42 C23 C19 C4 N5 0.000 10.0 2 -10N sp2_sp2_9 C19 C4 N5 C6 180.000 5.0 2 -10N sp2_sp3_8 C4 N5 C6 C7 120.000 10.0 6 -10N sp2_sp3_2 C8 C7 C6 N5 -90.000 10.0 6 -10N const_74 N13 C12 C7 C6 0.000 10.0 2 -10N const_sp2_sp2_3 C6 C7 C8 C9 180.000 5.0 2 -10N const_sp2_sp2_5 C7 C8 C9 C10 0.000 5.0 2 -10N const_sp2_sp2_9 N11 C10 C9 C8 0.000 5.0 2 -10N const_13 C9 C10 N11 C12 0.000 10.0 2 +10N const_0 C3 C2 N1 C20 0.000 0.0 1 +10N const_1 C19 C20 N1 C2 0.000 0.0 1 +10N const_2 N13 C12 N11 C10 180.000 0.0 1 +10N sp2_sp2_1 N11 C12 N13 C18 180.000 5.0 2 +10N sp2_sp3_1 C18 N13 S14 O16 -60.000 20.0 6 +10N sp2_sp3_2 S14 N13 C18 H11 180.000 20.0 6 +10N sp3_sp3_1 H8 C17 S14 N13 60.000 10.0 3 +10N const_3 C23 C19 C20 N21 0.000 0.0 1 +10N const_4 C4 C19 C23 C22 180.000 0.0 1 +10N const_5 C19 C20 N21 C22 0.000 0.0 1 +10N const_6 N1 C2 C3 C30 180.000 0.0 1 +10N const_7 C24 C22 N21 C20 180.000 0.0 1 +10N const_8 C24 C22 C23 C19 180.000 0.0 1 +10N sp2_sp2_2 C23 C22 C24 C29 180.000 5.0 2 +10N const_9 C29 C24 C25 C26 0.000 0.0 1 +10N const_10 C25 C24 C29 C28 0.000 0.0 1 +10N const_11 C24 C25 C26 C27 0.000 0.0 1 +10N const_12 C25 C26 C27 C28 0.000 0.0 1 +10N const_13 C26 C27 C28 C29 0.000 0.0 1 +10N const_14 C27 C28 C29 C24 0.000 0.0 1 +10N const_15 C30 C3 C4 N5 0.000 0.0 1 +10N const_16 C23 C19 C4 N5 0.000 0.0 1 +10N sp2_sp2_3 C19 C4 N5 C6 180.000 5.0 2 +10N sp2_sp3_3 C4 N5 C6 C7 120.000 20.0 6 +10N sp2_sp3_4 C8 C7 C6 N5 -90.000 20.0 6 +10N const_17 N13 C12 C7 C6 0.000 0.0 1 +10N const_18 C6 C7 C8 C9 180.000 0.0 1 +10N const_19 C7 C8 C9 C10 0.000 0.0 1 +10N const_20 N11 C10 C9 C8 0.000 0.0 1 +10N const_21 C9 C10 N11 C12 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -282,69 +340,115 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -10N chir_1 S14 O16 O15 N13 both +10N chir_1 S14 O16 O15 N13 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -10N plan-1 C19 0.020 -10N plan-1 C2 0.020 -10N plan-1 C20 0.020 -10N plan-1 C22 0.020 -10N plan-1 C23 0.020 -10N plan-1 C24 0.020 -10N plan-1 C3 0.020 -10N plan-1 C30 0.020 -10N plan-1 C4 0.020 -10N plan-1 H1 0.020 -10N plan-1 H14 0.020 -10N plan-1 H15 0.020 -10N plan-1 N1 0.020 -10N plan-1 N21 0.020 -10N plan-1 N5 0.020 -10N plan-2 C10 0.020 -10N plan-2 C12 0.020 -10N plan-2 C6 0.020 -10N plan-2 C7 0.020 -10N plan-2 C8 0.020 -10N plan-2 C9 0.020 -10N plan-2 H5 0.020 -10N plan-2 H6 0.020 -10N plan-2 H7 0.020 -10N plan-2 N11 0.020 -10N plan-2 N13 0.020 -10N plan-3 C22 0.020 -10N plan-3 C24 0.020 -10N plan-3 C25 0.020 -10N plan-3 C26 0.020 -10N plan-3 C27 0.020 -10N plan-3 C28 0.020 -10N plan-3 C29 0.020 -10N plan-3 H16 0.020 -10N plan-3 H17 0.020 -10N plan-3 H18 0.020 -10N plan-3 H19 0.020 -10N plan-3 H20 0.020 +10N plan-1 C19 0.020 +10N plan-1 C2 0.020 +10N plan-1 C20 0.020 +10N plan-1 C23 0.020 +10N plan-1 C3 0.020 +10N plan-1 C30 0.020 +10N plan-1 C4 0.020 +10N plan-1 H1 0.020 +10N plan-1 N1 0.020 +10N plan-1 N21 0.020 +10N plan-1 N5 0.020 +10N plan-2 C10 0.020 +10N plan-2 C12 0.020 +10N plan-2 C6 0.020 +10N plan-2 C7 0.020 +10N plan-2 C8 0.020 +10N plan-2 C9 0.020 +10N plan-2 H5 0.020 +10N plan-2 H6 0.020 +10N plan-2 H7 0.020 +10N plan-2 N11 0.020 +10N plan-2 N13 0.020 +10N plan-3 C19 0.020 +10N plan-3 C20 0.020 +10N plan-3 C22 0.020 +10N plan-3 C23 0.020 +10N plan-3 C24 0.020 +10N plan-3 C4 0.020 +10N plan-3 H14 0.020 +10N plan-3 H15 0.020 +10N plan-3 N1 0.020 +10N plan-3 N21 0.020 +10N plan-4 C22 0.020 +10N plan-4 C24 0.020 +10N plan-4 C25 0.020 +10N plan-4 C26 0.020 +10N plan-4 C27 0.020 +10N plan-4 C28 0.020 +10N plan-4 C29 0.020 +10N plan-4 H16 0.020 +10N plan-4 H17 0.020 +10N plan-4 H18 0.020 +10N plan-4 H19 0.020 +10N plan-4 H20 0.020 +10N plan-5 C4 0.020 +10N plan-5 C6 0.020 +10N plan-5 H2 0.020 +10N plan-5 N5 0.020 +10N plan-6 C12 0.020 +10N plan-6 C18 0.020 +10N plan-6 N13 0.020 +10N plan-6 S14 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +10N ring-1 N1 YES +10N ring-1 C2 YES +10N ring-1 C3 YES +10N ring-1 C4 YES +10N ring-1 C19 YES +10N ring-1 C20 YES +10N ring-2 C7 YES +10N ring-2 C8 YES +10N ring-2 C9 YES +10N ring-2 C10 YES +10N ring-2 N11 YES +10N ring-2 C12 YES +10N ring-3 C19 YES +10N ring-3 C20 YES +10N ring-3 N21 YES +10N ring-3 C22 YES +10N ring-3 C23 YES +10N ring-4 C24 YES +10N ring-4 C25 YES +10N ring-4 C26 YES +10N ring-4 C27 YES +10N ring-4 C28 YES +10N ring-4 C29 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -10N SMILES ACDLabs 12.01 O=S(=O)(N(c1ncccc1CNc2c(C#N)cnc4c2cc(c3ccccc3)n4)C)C -10N InChI InChI 1.03 InChI=1S/C22H20N6O2S/c1-28(31(2,29)30)22-16(9-6-10-24-22)13-25-20-17(12-23)14-26-21-18(20)11-19(27-21)15-7-4-3-5-8-15/h3-11,14H,13H2,1-2H3,(H2,25,26,27) -10N InChIKey InChI 1.03 IFWXGGDEGREJOB-UHFFFAOYSA-N -10N SMILES_CANONICAL CACTVS 3.370 CN(c1ncccc1CNc2c(cnc3[nH]c(cc23)c4ccccc4)C#N)[S](C)(=O)=O -10N SMILES CACTVS 3.370 CN(c1ncccc1CNc2c(cnc3[nH]c(cc23)c4ccccc4)C#N)[S](C)(=O)=O -10N SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CN(c1c(cccn1)CNc2c3cc([nH]c3ncc2C#N)c4ccccc4)S(=O)(=O)C -10N SMILES "OpenEye OEToolkits" 1.7.6 CN(c1c(cccn1)CNc2c3cc([nH]c3ncc2C#N)c4ccccc4)S(=O)(=O)C +10N SMILES ACDLabs 12.01 "O=S(=O)(N(c1ncccc1CNc2c(C#N)cnc4c2cc(c3ccccc3)n4)C)C" +10N InChI InChI 1.03 "InChI=1S/C22H20N6O2S/c1-28(31(2,29)30)22-16(9-6-10-24-22)13-25-20-17(12-23)14-26-21-18(20)11-19(27-21)15-7-4-3-5-8-15/h3-11,14H,13H2,1-2H3,(H2,25,26,27)" +10N InChIKey InChI 1.03 IFWXGGDEGREJOB-UHFFFAOYSA-N +10N SMILES_CANONICAL CACTVS 3.370 "CN(c1ncccc1CNc2c(cnc3[nH]c(cc23)c4ccccc4)C#N)[S](C)(=O)=O" +10N SMILES CACTVS 3.370 "CN(c1ncccc1CNc2c(cnc3[nH]c(cc23)c4ccccc4)C#N)[S](C)(=O)=O" +10N SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(c1c(cccn1)CNc2c3cc([nH]c3ncc2C#N)c4ccccc4)S(=O)(=O)C" +10N SMILES "OpenEye OEToolkits" 1.7.6 "CN(c1c(cccn1)CNc2c3cc([nH]c3ncc2C#N)c4ccccc4)S(=O)(=O)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -10N acedrg 243 "dictionary generator" -10N acedrg_database 11 "data source" -10N rdkit 2017.03.2 "Chemoinformatics tool" -10N refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +10N acedrg 326 "dictionary generator" +10N acedrg_database 12 "data source" +10N rdkit 2023.03.3 "Chemoinformatics tool" +10N servalcat 0.4.120 'optimization tool' diff --git a/1/10O.cif b/1/10O.cif index ab69072db..d077eafde 100644 --- a/1/10O.cif +++ b/1/10O.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,145 +7,208 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -10O 10O 3-{5-[(2E,4aR,7aR)-2-imino-6-(6-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile NON-POLYMER 56 33 . -# +10O 10O "3-{5-[(2E,4aR,7aR)-2-imino-6-(6-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile" NON-POLYMER 56 33 . + data_comp_10O -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -10O C1 C CT 0 21.921 10.541 21.680 -10O C2 C CH1 0 21.004 11.784 21.927 -10O N1 N NR6 0 22.100 12.047 24.127 -10O C3 C CR6 0 22.329 10.698 24.159 -10O C4 C CR6 0 21.524 12.672 23.022 -10O N2 N NR6 0 22.201 9.960 22.995 -10O C5 C CR5 0 23.197 10.879 20.978 -10O N3 N NR5 0 19.650 9.949 21.372 -10O C6 C CH2 0 20.990 9.604 20.889 -10O C7 C CH2 0 19.641 11.147 22.214 -10O C8 C CR15 0 24.482 10.620 21.357 -10O C9 C CR5 0 25.486 11.098 20.415 -10O S1 S S2 0 23.228 11.684 19.506 -10O C10 C CR15 0 24.882 11.722 19.320 -10O C11 C CR6 0 18.536 9.236 21.055 -10O N4 N NSP 0 29.815 7.351 22.124 -10O N5 N NH2 1 22.710 10.028 25.333 -10O C12 C CR6 0 26.938 10.940 20.601 -10O C13 C CSP 0 29.381 8.335 21.712 -10O O1 O O 0 21.416 13.891 22.981 -10O N6 N NRD6 0 18.488 8.704 19.805 -10O C14 C CR16 0 27.468 9.735 21.060 -10O C15 C CH3 0 22.443 12.909 25.291 -10O C16 C CR6 0 28.845 9.587 21.235 -10O C17 C CR16 0 27.810 11.993 20.319 -10O C18 C CR16 0 17.501 9.072 21.985 -10O C19 C CR16 0 29.176 11.841 20.494 -10O C20 C CR6 0 17.411 7.999 19.461 -10O C21 C CR16 0 29.699 10.647 20.949 -10O C22 C CR16 0 16.397 8.330 21.582 -10O C23 C CR16 0 16.337 7.788 20.327 -10O O2 O O2 0 17.347 7.460 18.230 -10O C24 C CH3 0 18.124 6.279 17.979 -10O H1 H H 0 20.913 12.304 21.087 -10O H23 H H 0 22.305 9.093 23.034 -10O H2 H H 0 21.200 8.665 21.074 -10O H3 H H 0 21.066 9.764 19.927 -10O H4 H H 0 18.906 11.745 21.962 -10O H5 H H 0 19.548 10.908 23.160 -10O H6 H H 0 24.713 10.174 22.154 -10O H7 H H 0 25.293 12.118 18.570 -10O H8 H H 0 22.193 10.059 26.044 -10O H9 H H 0 23.464 9.577 25.357 -10O H10 H H 0 26.897 9.024 21.252 -10O H11 H H 0 22.813 12.378 26.011 -10O H12 H H 0 21.643 13.358 25.605 -10O H13 H H 0 23.097 13.572 25.018 -10O H14 H H 0 27.466 12.813 20.007 -10O H15 H H 0 17.547 9.446 22.847 -10O H16 H H 0 29.755 12.562 20.299 -10O H17 H H 0 30.628 10.555 21.065 -10O H18 H H 0 15.679 8.197 22.181 -10O H19 H H 0 15.587 7.286 20.061 -10O H20 H H 0 17.847 5.574 18.586 -10O H21 H H 0 19.065 6.475 18.117 -10O H22 H H 0 17.985 5.990 17.062 +10O C1 C1 C CT 0 -0.243 1.106 0.569 +10O C2 C2 C CH1 0 -0.411 1.574 -0.914 +10O N1 N1 N NH0 0 -0.021 3.933 -0.173 +10O C3 C3 C CR6 0 -0.448 3.583 1.180 +10O C4 C4 C CR6 0 0.167 2.945 -1.138 +10O N2 N2 N NH1 0 -0.525 2.248 1.465 +10O C5 C5 C CR5 0 1.140 0.585 0.852 +10O N3 N3 N NH0 0 -2.385 0.378 -0.354 +10O C6 C6 C CH2 0 -1.368 0.051 0.678 +10O C7 C7 C CH2 0 -1.909 1.476 -1.229 +10O C8 C8 C CR15 0 1.775 -0.509 0.312 +10O C9 C9 C CR5 0 3.125 -0.766 0.790 +10O S1 S1 S S2 0 2.233 1.316 1.932 +10O C10 C10 C CR15 0 3.501 0.210 1.688 +10O C11 C11 C CR6 0 -3.581 -0.292 -0.450 +10O N4 N4 N NSP 0 8.744 -2.775 0.466 +10O N5 N5 N NH2 1 -0.734 4.476 2.166 +10O C12 C12 C CR6 0 3.993 -1.878 0.335 +10O C13 C13 C CSP 0 7.615 -2.823 0.293 +10O O1 O1 O O 0 0.754 3.186 -2.180 +10O N6 N6 N N20 0 -3.753 -1.307 0.420 +10O C14 C14 C CR16 0 5.375 -1.846 0.515 +10O C15 C15 C CH3 0 0.272 5.330 -0.562 +10O C16 C16 C CR6 0 6.190 -2.883 0.074 +10O C17 C17 C CR16 0 3.459 -2.976 -0.342 +10O C18 C18 C CR16 0 -4.571 0.053 -1.380 +10O C19 C19 C CR16 0 4.266 -4.012 -0.777 +10O C20 C20 C CR6 0 -4.890 -2.004 0.389 +10O C21 C21 C CR16 0 5.631 -3.974 -0.578 +10O C22 C22 C CR16 0 -5.737 -0.695 -1.380 +10O C23 C23 C CR16 0 -5.914 -1.723 -0.505 +10O O2 O2 O O 0 -5.168 -3.039 1.212 +10O C24 C24 C CH3 0 -4.212 -3.443 2.212 +10O H1 H1 H H 0 0.058 0.924 -1.491 +10O H23 H23 H H 0 -0.741 2.036 2.290 +10O H2 H2 H H 0 -1.009 -0.848 0.529 +10O H3 H3 H H 0 -1.762 0.084 1.575 +10O H4 H4 H H 0 -2.372 2.314 -1.018 +10O H5 H5 H H 0 -2.055 1.261 -2.174 +10O H6 H6 H H 0 1.330 -1.047 -0.316 +10O H7 H7 H H 0 4.322 0.264 2.141 +10O H8 H8 H H 0 -0.717 5.335 2.056 +10O H9 H9 H H 0 -0.947 4.183 2.959 +10O H10 H10 H H 0 5.769 -1.118 0.953 +10O H11 H11 H H 0 -0.211 5.942 0.008 +10O H12 H12 H H 0 -0.001 5.483 -1.482 +10O H13 H13 H H 0 1.225 5.495 -0.477 +10O H14 H14 H H 0 2.531 -3.031 -0.482 +10O H15 H15 H H 0 -4.458 0.758 -1.986 +10O H16 H16 H H 0 3.876 -4.754 -1.221 +10O H17 H17 H H 0 6.174 -4.682 -0.882 +10O H18 H18 H H 0 -6.423 -0.490 -1.996 +10O H19 H19 H H 0 -6.712 -2.226 -0.513 +10O H20 H20 H H 0 -3.385 -3.709 1.780 +10O H21 H21 H H 0 -4.570 -4.192 2.716 +10O H22 H22 H H 0 -4.041 -2.700 2.814 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +10O C1 C[5,6](C[5,6]C[5]C[6]H)(C[5a]C[5a]S[5a])(C[5]N[5]HH)(N[6]C[6]H){1|O<1>,2|N<3>,3|C<3>,3|H<1>} +10O C2 C[5,6](C[5,6]C[5a]C[5]N[6])(C[5]N[5]HH)(C[6]N[6]O)(H){1|C<4>,1|S<2>,3|C<3>,3|H<1>} +10O N1 N[6](C[6]C[5,6]O)(C[6]N[6]N)(CH3){2|C<4>,2|H<1>} +10O C3 C[6](N[6]C[5,6]H)(N[6]C[6]C)(NHH){1|C<3>,1|O<1>,2|C<4>} +10O C4 C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6]C)(O){1|C<3>,1|C<4>,2|H<1>,3|N<3>} +10O N2 N[6](C[5,6]C[5,6]C[5a]C[5])(C[6]N[6]N)(H){1|N<3>,1|S<2>,2|C<3>,2|C<4>,3|H<1>} +10O C5 C[5a](C[5,6]C[5,6]C[5]N[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|N<3>,3|C<3>,5|H<1>} +10O N3 N[5](C[6a]C[6a]N[6a])(C[5]C[5,6]HH)2{1|N<3>,2|H<1>,4|C<3>} +10O C6 C[5](C[5,6]C[5,6]C[5a]N[6])(N[5]C[6a]C[5])(H)2{1|N<2>,1|S<2>,4|C<3>,4|H<1>} +10O C7 C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(H)2{1|N<2>,1|O<1>,2|C<3>,2|H<1>,2|N<3>} +10O C8 C[5a](C[5a]C[5,6]S[5a])(C[5a]C[5a]C[6a])(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +10O C9 C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>} +10O S1 S[5a](C[5a]C[5,6]C[5a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,2|C<4>} +10O C10 C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>} +10O C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(N[5]C[5]2){1|C<3>,1|O<2>,2|C<4>,5|H<1>} +10O N4 N(CC[6a]) +10O N5 N(C[6]N[6]2)(H)2 +10O C12 C[6a](C[5a]C[5a]2)(C[6a]C[6a]H)2{1|C<2>,1|S<2>,2|C<3>,3|H<1>} +10O C13 C(C[6a]C[6a]2)(N) +10O O1 O(C[6]C[5,6]N[6]) +10O N6 N[6a](C[6a]C[6a]N[5])(C[6a]C[6a]O){1|C<3>,2|C<4>,2|H<1>} +10O C14 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +10O C15 C(N[6]C[6]2)(H)3 +10O C16 C[6a](C[6a]C[6a]H)2(CN){1|H<1>,2|C<3>} +10O C17 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +10O C18 C[6a](C[6a]N[6a]N[5])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,2|C<4>} +10O C19 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|C<3>} +10O C20 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(OC){1|C<3>,1|H<1>,1|N<3>} +10O C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +10O C22 C[6a](C[6a]C[6a]H)2(H){1|N<2>,1|N<3>,1|O<2>} +10O C23 C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|H<1>} +10O O2 O(C[6a]C[6a]N[6a])(CH3) +10O C24 C(OC[6a])(H)3 +10O H1 H(C[5,6]C[5,6]C[5]C[6]) +10O H23 H(N[6]C[5,6]C[6]) +10O H2 H(C[5]C[5,6]N[5]H) +10O H3 H(C[5]C[5,6]N[5]H) +10O H4 H(C[5]C[5,6]N[5]H) +10O H5 H(C[5]C[5,6]N[5]H) +10O H6 H(C[5a]C[5a]2) +10O H7 H(C[5a]C[5a]S[5a]) +10O H8 H(NC[6]H) +10O H9 H(NC[6]H) +10O H10 H(C[6a]C[6a]2) +10O H11 H(CN[6]HH) +10O H12 H(CN[6]HH) +10O H13 H(CN[6]HH) +10O H14 H(C[6a]C[6a]2) +10O H15 H(C[6a]C[6a]2) +10O H16 H(C[6a]C[6a]2) +10O H17 H(C[6a]C[6a]2) +10O H18 H(C[6a]C[6a]2) +10O H19 H(C[6a]C[6a]2) +10O H20 H(CHHO) +10O H21 H(CHHO) +10O H22 H(CHHO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -10O O2 C24 SINGLE n 1.435 0.0110 1.435 0.0110 -10O C20 O2 SINGLE n 1.345 0.0100 1.345 0.0100 -10O S1 C10 SINGLE y 1.695 0.0200 1.695 0.0200 -10O C9 C10 DOUBLE y 1.389 0.0200 1.389 0.0200 -10O C5 S1 SINGLE y 1.695 0.0200 1.695 0.0200 -10O C17 C19 DOUBLE y 1.383 0.0100 1.383 0.0100 -10O C12 C17 SINGLE y 1.393 0.0100 1.393 0.0100 -10O N6 C20 DOUBLE y 1.329 0.0114 1.329 0.0114 -10O C20 C23 SINGLE y 1.390 0.0126 1.390 0.0126 -10O C19 C21 SINGLE y 1.377 0.0100 1.377 0.0100 -10O C11 N6 SINGLE y 1.351 0.0159 1.351 0.0159 -10O C9 C12 SINGLE n 1.473 0.0100 1.473 0.0100 -10O C8 C9 SINGLE y 1.422 0.0200 1.422 0.0200 -10O C22 C23 DOUBLE y 1.360 0.0134 1.360 0.0134 -10O C12 C14 DOUBLE y 1.391 0.0100 1.391 0.0100 -10O N3 C6 SINGLE n 1.464 0.0100 1.464 0.0100 -10O C1 C6 SINGLE n 1.537 0.0100 1.537 0.0100 -10O C5 C8 DOUBLE y 1.346 0.0179 1.346 0.0179 -10O C1 C5 SINGLE n 1.490 0.0100 1.490 0.0100 -10O C16 C21 DOUBLE y 1.386 0.0100 1.386 0.0100 -10O N3 C11 SINGLE n 1.356 0.0100 1.356 0.0100 -10O C11 C18 DOUBLE y 1.393 0.0127 1.393 0.0127 -10O C18 C22 SINGLE y 1.384 0.0106 1.384 0.0106 -10O N3 C7 SINGLE n 1.464 0.0100 1.464 0.0100 -10O C1 C2 SINGLE n 1.558 0.0129 1.558 0.0129 -10O C1 N2 SINGLE n 1.461 0.0100 1.461 0.0100 -10O C14 C16 SINGLE y 1.392 0.0100 1.392 0.0100 -10O C13 C16 SINGLE n 1.443 0.0100 1.443 0.0100 -10O C2 C7 SINGLE n 1.531 0.0175 1.531 0.0175 -10O C2 C4 SINGLE n 1.500 0.0100 1.500 0.0100 -10O C3 N2 SINGLE n 1.370 0.0200 1.370 0.0200 -10O N4 C13 TRIPLE n 1.149 0.0200 1.149 0.0200 -10O C4 O1 DOUBLE n 1.222 0.0130 1.222 0.0130 -10O N1 C4 SINGLE n 1.376 0.0151 1.376 0.0151 -10O N1 C3 SINGLE n 1.361 0.0100 1.361 0.0100 -10O C3 N5 DOUBLE n 1.401 0.0200 1.401 0.0200 -10O N1 C15 SINGLE n 1.476 0.0147 1.476 0.0147 -10O C2 H1 SINGLE n 1.089 0.0100 0.993 0.0100 -10O N2 H23 SINGLE n 1.016 0.0100 0.874 0.0200 -10O C6 H2 SINGLE n 1.089 0.0100 0.980 0.0174 -10O C6 H3 SINGLE n 1.089 0.0100 0.980 0.0174 -10O C7 H4 SINGLE n 1.089 0.0100 0.980 0.0174 -10O C7 H5 SINGLE n 1.089 0.0100 0.980 0.0174 -10O C8 H6 SINGLE n 1.082 0.0130 0.942 0.0169 -10O C10 H7 SINGLE n 1.082 0.0130 0.942 0.0200 -10O N5 H8 SINGLE n 1.016 0.0100 0.879 0.0200 -10O N5 H9 SINGLE n 1.016 0.0100 0.879 0.0200 -10O C14 H10 SINGLE n 1.082 0.0130 0.932 0.0100 -10O C15 H11 SINGLE n 1.089 0.0100 0.970 0.0158 -10O C15 H12 SINGLE n 1.089 0.0100 0.970 0.0158 -10O C15 H13 SINGLE n 1.089 0.0100 0.970 0.0158 -10O C17 H14 SINGLE n 1.082 0.0130 0.942 0.0125 -10O C18 H15 SINGLE n 1.082 0.0130 0.941 0.0127 -10O C19 H16 SINGLE n 1.082 0.0130 0.945 0.0124 -10O C21 H17 SINGLE n 1.082 0.0130 0.941 0.0168 -10O C22 H18 SINGLE n 1.082 0.0130 0.944 0.0165 -10O C23 H19 SINGLE n 1.082 0.0130 0.941 0.0101 -10O C24 H20 SINGLE n 1.089 0.0100 0.971 0.0157 -10O C24 H21 SINGLE n 1.089 0.0100 0.971 0.0157 -10O C24 H22 SINGLE n 1.089 0.0100 0.971 0.0157 +10O O2 C24 SINGLE n 1.436 0.0136 1.436 0.0136 +10O C20 O2 SINGLE n 1.346 0.0100 1.346 0.0100 +10O S1 C10 SINGLE y 1.708 0.0114 1.708 0.0114 +10O C9 C10 DOUBLE y 1.373 0.0100 1.373 0.0100 +10O C5 S1 SINGLE y 1.714 0.0182 1.714 0.0182 +10O C17 C19 DOUBLE y 1.384 0.0100 1.384 0.0100 +10O C12 C17 SINGLE y 1.392 0.0100 1.392 0.0100 +10O N6 C20 DOUBLE y 1.331 0.0119 1.331 0.0119 +10O C20 C23 SINGLE y 1.389 0.0100 1.389 0.0100 +10O C19 C21 SINGLE y 1.382 0.0121 1.382 0.0121 +10O C11 N6 SINGLE y 1.345 0.0131 1.345 0.0131 +10O C9 C12 SINGLE n 1.470 0.0100 1.470 0.0100 +10O C8 C9 SINGLE y 1.409 0.0200 1.409 0.0200 +10O C22 C23 DOUBLE y 1.361 0.0130 1.361 0.0130 +10O C12 C14 DOUBLE y 1.389 0.0100 1.389 0.0100 +10O N3 C6 SINGLE n 1.474 0.0150 1.474 0.0150 +10O C1 C6 SINGLE n 1.540 0.0100 1.540 0.0100 +10O C5 C8 DOUBLE y 1.348 0.0200 1.348 0.0200 +10O C1 C5 SINGLE n 1.495 0.0116 1.495 0.0116 +10O C16 C21 DOUBLE y 1.390 0.0127 1.390 0.0127 +10O N3 C11 SINGLE n 1.359 0.0100 1.359 0.0100 +10O C11 C18 DOUBLE y 1.390 0.0140 1.390 0.0140 +10O C18 C22 SINGLE y 1.383 0.0178 1.383 0.0178 +10O N3 C7 SINGLE n 1.474 0.0150 1.474 0.0150 +10O C1 C2 SINGLE n 1.559 0.0122 1.559 0.0122 +10O C1 N2 SINGLE n 1.458 0.0169 1.458 0.0169 +10O C14 C16 SINGLE y 1.390 0.0100 1.390 0.0100 +10O C13 C16 SINGLE n 1.443 0.0100 1.443 0.0100 +10O C2 C7 SINGLE n 1.532 0.0163 1.532 0.0163 +10O C2 C4 SINGLE n 1.502 0.0100 1.502 0.0100 +10O C3 N2 SINGLE n 1.336 0.0200 1.336 0.0200 +10O N4 C13 TRIPLE n 1.143 0.0104 1.143 0.0104 +10O C4 O1 DOUBLE n 1.215 0.0131 1.215 0.0131 +10O N1 C4 SINGLE n 1.377 0.0113 1.377 0.0113 +10O N1 C3 SINGLE n 1.398 0.0200 1.398 0.0200 +10O C3 N5 DOUBLE n 1.330 0.0197 1.330 0.0197 +10O N1 C15 SINGLE n 1.470 0.0100 1.470 0.0100 +10O C2 H1 SINGLE n 1.092 0.0100 0.987 0.0171 +10O N2 H23 SINGLE n 1.013 0.0120 0.875 0.0200 +10O C6 H2 SINGLE n 1.092 0.0100 0.980 0.0188 +10O C6 H3 SINGLE n 1.092 0.0100 0.980 0.0188 +10O C7 H4 SINGLE n 1.092 0.0100 0.980 0.0188 +10O C7 H5 SINGLE n 1.092 0.0100 0.980 0.0188 +10O C8 H6 SINGLE n 1.085 0.0150 0.940 0.0147 +10O C10 H7 SINGLE n 1.085 0.0150 0.940 0.0100 +10O N5 H8 SINGLE n 1.013 0.0120 0.871 0.0200 +10O N5 H9 SINGLE n 1.013 0.0120 0.871 0.0200 +10O C14 H10 SINGLE n 1.085 0.0150 0.937 0.0100 +10O C15 H11 SINGLE n 1.092 0.0100 0.971 0.0200 +10O C15 H12 SINGLE n 1.092 0.0100 0.971 0.0200 +10O C15 H13 SINGLE n 1.092 0.0100 0.971 0.0200 +10O C17 H14 SINGLE n 1.085 0.0150 0.942 0.0135 +10O C18 H15 SINGLE n 1.085 0.0150 0.937 0.0110 +10O C19 H16 SINGLE n 1.085 0.0150 0.948 0.0134 +10O C21 H17 SINGLE n 1.085 0.0150 0.943 0.0163 +10O C22 H18 SINGLE n 1.085 0.0150 0.944 0.0172 +10O C23 H19 SINGLE n 1.085 0.0150 0.943 0.0110 +10O C24 H20 SINGLE n 1.092 0.0100 0.971 0.0159 +10O C24 H21 SINGLE n 1.092 0.0100 0.971 0.0159 +10O C24 H22 SINGLE n 1.092 0.0100 0.971 0.0159 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -154,109 +216,110 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -10O C6 C1 C5 115.058 2.94 -10O C6 C1 C2 102.638 2.08 -10O C6 C1 N2 111.306 3.00 -10O C5 C1 C2 115.058 2.94 -10O C5 C1 N2 113.333 2.80 -10O C2 C1 N2 109.653 2.87 -10O C1 C2 C7 102.638 2.08 -10O C1 C2 C4 112.393 3.00 -10O C1 C2 H1 109.946 2.14 -10O C7 C2 C4 117.066 3.00 -10O C7 C2 H1 108.225 1.50 -10O C4 C2 H1 110.631 1.50 -10O C4 N1 C3 122.258 2.15 -10O C4 N1 C15 117.411 1.50 -10O C3 N1 C15 120.331 1.50 -10O N2 C3 N1 118.400 2.84 -10O N2 C3 N5 119.824 1.58 -10O N1 C3 N5 121.776 1.50 -10O C2 C4 O1 123.546 1.55 -10O C2 C4 N1 116.152 1.83 -10O O1 C4 N1 120.301 1.50 -10O C1 N2 C3 122.140 3.00 -10O C1 N2 H23 118.346 2.73 -10O C3 N2 H23 119.514 1.50 -10O S1 C5 C8 108.345 3.00 -10O S1 C5 C1 121.632 3.00 -10O C8 C5 C1 130.023 2.40 -10O C6 N3 C11 123.449 2.19 -10O C6 N3 C7 113.102 1.50 -10O C11 N3 C7 123.449 2.19 -10O N3 C6 C1 102.804 1.50 -10O N3 C6 H2 110.877 1.50 -10O N3 C6 H3 110.877 1.50 -10O C1 C6 H2 110.336 1.62 -10O C1 C6 H3 110.336 1.62 -10O H2 C6 H3 108.986 1.50 -10O N3 C7 C2 102.804 1.50 -10O N3 C7 H4 110.877 1.50 -10O N3 C7 H5 110.877 1.50 -10O C2 C7 H4 111.508 1.50 -10O C2 C7 H5 111.508 1.50 -10O H4 C7 H5 109.039 1.50 -10O C9 C8 C5 108.133 2.27 -10O C9 C8 H6 125.359 1.50 -10O C5 C8 H6 126.508 1.50 -10O C10 C9 C12 127.795 2.56 -10O C10 C9 C8 106.833 1.50 -10O C12 C9 C8 125.372 1.62 -10O C10 S1 C5 108.345 3.00 -10O S1 C10 C9 108.345 3.00 -10O S1 C10 H7 122.632 3.00 -10O C9 C10 H7 129.023 3.00 -10O N6 C11 N3 116.533 1.50 -10O N6 C11 C18 123.479 1.50 -10O N3 C11 C18 119.988 1.50 -10O C3 N5 H8 119.948 1.50 -10O C3 N5 H9 119.948 1.50 -10O H8 N5 H9 120.105 1.81 -10O C17 C12 C9 120.457 1.50 -10O C17 C12 C14 119.087 1.50 -10O C9 C12 C14 120.457 1.50 -10O C16 C13 N4 177.968 1.50 -10O C20 N6 C11 118.533 1.50 -10O C12 C14 C16 120.328 1.50 -10O C12 C14 H10 119.752 1.50 -10O C16 C14 H10 119.919 1.50 -10O N1 C15 H11 109.481 1.50 -10O N1 C15 H12 109.481 1.50 -10O N1 C15 H13 109.481 1.50 -10O H11 C15 H12 109.428 1.50 -10O H11 C15 H13 109.428 1.50 -10O H12 C15 H13 109.428 1.50 -10O C21 C16 C14 119.530 1.50 -10O C21 C16 C13 120.310 1.50 -10O C14 C16 C13 120.160 1.50 -10O C19 C17 C12 120.930 1.50 -10O C19 C17 H14 119.635 1.50 -10O C12 C17 H14 119.435 1.50 -10O C11 C18 C22 117.030 1.50 -10O C11 C18 H15 121.543 1.50 -10O C22 C18 H15 121.427 1.50 -10O C17 C19 C21 120.772 1.50 -10O C17 C19 H16 119.559 1.50 -10O C21 C19 H16 119.669 1.50 -10O O2 C20 N6 119.164 2.62 -10O O2 C20 C23 117.929 2.52 -10O N6 C20 C23 122.907 1.50 -10O C19 C21 C16 119.353 1.50 -10O C19 C21 H17 120.083 1.50 -10O C16 C21 H17 120.564 1.50 -10O C23 C22 C18 120.028 1.50 -10O C23 C22 H18 119.864 1.50 -10O C18 C22 H18 120.109 1.50 -10O C20 C23 C22 118.023 1.50 -10O C20 C23 H19 121.439 1.50 -10O C22 C23 H19 120.538 1.50 -10O C24 O2 C20 117.596 1.50 -10O O2 C24 H20 109.390 1.50 -10O O2 C24 H21 109.390 1.50 -10O O2 C24 H22 109.390 1.50 -10O H20 C24 H21 109.509 1.50 -10O H20 C24 H22 109.509 1.50 -10O H21 C24 H22 109.509 1.50 +10O C6 C1 C5 114.955 3.00 +10O C6 C1 C2 102.599 3.00 +10O C6 C1 N2 111.606 3.00 +10O C5 C1 C2 113.804 1.50 +10O C5 C1 N2 112.904 3.00 +10O C2 C1 N2 109.947 3.00 +10O C1 C2 C7 102.599 3.00 +10O C1 C2 C4 112.188 3.00 +10O C1 C2 H1 108.541 2.44 +10O C7 C2 C4 115.040 3.00 +10O C7 C2 H1 108.413 1.50 +10O C4 C2 H1 110.338 1.56 +10O C4 N1 C3 121.168 3.00 +10O C4 N1 C15 118.036 1.50 +10O C3 N1 C15 120.796 1.51 +10O N2 C3 N1 118.047 3.00 +10O N2 C3 N5 121.097 1.50 +10O N1 C3 N5 120.856 2.41 +10O C2 C4 O1 122.817 1.80 +10O C2 C4 N1 116.666 3.00 +10O O1 C4 N1 120.517 1.50 +10O C1 N2 C3 122.493 3.00 +10O C1 N2 H23 118.394 3.00 +10O C3 N2 H23 119.113 3.00 +10O S1 C5 C8 109.724 2.01 +10O S1 C5 C1 122.918 3.00 +10O C8 C5 C1 127.357 3.00 +10O C6 N3 C11 123.392 3.00 +10O C6 N3 C7 113.216 1.50 +10O C11 N3 C7 123.392 3.00 +10O N3 C6 C1 102.684 3.00 +10O N3 C6 H2 110.934 1.50 +10O N3 C6 H3 110.934 1.50 +10O C1 C6 H2 110.336 2.67 +10O C1 C6 H3 110.336 2.67 +10O H2 C6 H3 109.021 1.50 +10O N3 C7 C2 102.684 3.00 +10O N3 C7 H4 110.934 1.50 +10O N3 C7 H5 110.934 1.50 +10O C2 C7 H4 111.326 1.50 +10O C2 C7 H5 111.326 1.50 +10O H4 C7 H5 109.089 1.50 +10O C9 C8 C5 108.098 3.00 +10O C9 C8 H6 125.491 1.74 +10O C5 C8 H6 126.411 2.83 +10O C10 C9 C12 123.808 2.85 +10O C10 C9 C8 110.109 1.50 +10O C12 C9 C8 126.083 3.00 +10O C10 S1 C5 100.336 1.50 +10O S1 C10 C9 111.733 1.50 +10O S1 C10 H7 123.907 2.49 +10O C9 C10 H7 124.361 3.00 +10O N6 C11 N3 115.368 1.50 +10O N6 C11 C18 123.744 1.50 +10O N3 C11 C18 120.888 1.50 +10O C3 N5 H8 119.833 3.00 +10O C3 N5 H9 119.833 3.00 +10O H8 N5 H9 120.335 3.00 +10O C17 C12 C9 120.522 1.66 +10O C17 C12 C14 118.956 1.50 +10O C9 C12 C14 120.522 1.66 +10O C16 C13 N4 180.000 3.00 +10O C20 N6 C11 118.748 1.50 +10O C12 C14 C16 120.999 1.50 +10O C12 C14 H10 119.404 1.50 +10O C16 C14 H10 119.597 1.50 +10O N1 C15 H11 109.472 1.50 +10O N1 C15 H12 109.472 1.50 +10O N1 C15 H13 109.472 1.50 +10O H11 C15 H12 109.444 1.72 +10O H11 C15 H13 109.444 1.72 +10O H12 C15 H13 109.444 1.72 +10O C21 C16 C14 119.459 1.50 +10O C21 C16 C13 120.343 1.50 +10O C14 C16 C13 120.198 1.50 +10O C19 C17 C12 120.909 1.50 +10O C19 C17 H14 119.653 1.50 +10O C12 C17 H14 119.438 1.50 +10O C11 C18 C22 117.024 1.57 +10O C11 C18 H15 121.529 1.50 +10O C22 C18 H15 121.444 1.50 +10O C17 C19 C21 120.550 1.50 +10O C17 C19 H16 119.681 1.50 +10O C21 C19 H16 119.769 1.50 +10O O2 C20 N6 119.338 3.00 +10O O2 C20 C23 117.679 2.87 +10O N6 C20 C23 122.983 1.50 +10O C19 C21 C16 119.128 1.50 +10O C19 C21 H17 120.222 1.50 +10O C16 C21 H17 120.651 1.50 +10O C23 C22 C18 120.143 1.50 +10O C23 C22 H18 119.767 1.50 +10O C18 C22 H18 120.090 1.50 +10O C20 C23 C22 117.362 1.50 +10O C20 C23 H19 121.810 1.50 +10O C22 C23 H19 120.828 1.50 +10O C24 O2 C20 117.579 1.50 +10O O2 C24 H20 109.416 1.50 +10O O2 C24 H21 109.416 1.50 +10O O2 C24 H22 109.416 1.50 +10O H20 C24 H21 109.501 1.55 +10O H20 C24 H22 109.501 1.55 +10O H21 C24 H22 109.501 1.55 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -267,41 +330,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -10O sp3_sp3_1 C6 C1 C2 C7 60.000 10.0 3 -10O sp2_sp3_26 C3 N2 C1 C6 120.000 10.0 6 -10O sp2_sp3_19 S1 C5 C1 C6 150.000 10.0 6 -10O sp3_sp3_13 C5 C1 C6 N3 -60.000 10.0 3 -10O const_sp2_sp2_9 C5 C8 C9 C10 0.000 5.0 2 -10O const_sp2_sp2_6 S1 C10 C9 C12 180.000 5.0 2 -10O sp2_sp2_15 C17 C12 C9 C10 180.000 5.0 2 -10O const_sp2_sp2_3 C9 C10 S1 C5 0.000 5.0 2 -10O const_14 N3 C11 N6 C20 180.000 10.0 2 -10O const_57 N6 C11 C18 C22 0.000 10.0 2 -10O const_49 C17 C12 C14 C16 0.000 10.0 2 -10O const_31 C9 C12 C17 C19 180.000 10.0 2 -10O other_tor_1 N4 C13 C16 C21 90.000 10.0 1 -10O sp2_sp3_4 O1 C4 C2 C1 180.000 10.0 6 -10O sp3_sp3_19 C1 C2 C7 N3 -60.000 10.0 3 -10O const_16 O2 C20 N6 C11 180.000 10.0 2 -10O const_46 C12 C14 C16 C13 180.000 10.0 2 -10O const_43 C13 C16 C21 C19 180.000 10.0 2 -10O const_33 C12 C17 C19 C21 0.000 10.0 2 -10O const_25 C11 C18 C22 C23 0.000 10.0 2 -10O const_37 C17 C19 C21 C16 0.000 10.0 2 -10O const_19 O2 C20 C23 C22 180.000 10.0 2 -10O sp2_sp2_13 N6 C20 O2 C24 180.000 5.0 2 -10O const_21 C18 C22 C23 C20 0.000 10.0 2 -10O sp2_sp3_31 C4 N1 C15 H11 150.000 10.0 6 -10O sp2_sp2_8 N5 C3 N1 C15 0.000 5.0 2 -10O sp2_sp2_4 O1 C4 N1 C15 0.000 5.0 2 -10O sp3_sp3_29 H20 C24 O2 C20 -60.000 10.0 3 -10O sp2_sp2_23 N2 C3 N5 H8 180.000 5.0 2 -10O sp2_sp2_11 N5 C3 N2 C1 180.000 5.0 2 -10O const_53 S1 C5 C8 C9 0.000 10.0 2 -10O const_sp2_sp2_1 C8 C5 S1 C10 0.000 5.0 2 -10O sp2_sp2_21 N6 C11 N3 C6 0.000 5.0 2 -10O sp2_sp3_10 C11 N3 C6 C1 180.000 10.0 6 -10O sp2_sp3_13 C6 N3 C7 C2 0.000 10.0 6 +10O sp3_sp3_1 C6 C1 C2 C7 60.000 10.0 3 +10O sp2_sp3_1 C3 N2 C1 C6 120.000 20.0 6 +10O sp2_sp3_2 S1 C5 C1 C6 150.000 20.0 6 +10O sp3_sp3_2 C5 C1 C6 N3 -60.000 10.0 3 +10O const_0 C5 C8 C9 C10 0.000 0.0 1 +10O const_1 S1 C10 C9 C12 180.000 0.0 1 +10O sp2_sp2_1 C17 C12 C9 C10 180.000 5.0 2 +10O const_2 C9 C10 S1 C5 0.000 0.0 1 +10O const_3 N3 C11 N6 C20 180.000 0.0 1 +10O const_4 N6 C11 C18 C22 0.000 0.0 1 +10O const_5 C17 C12 C14 C16 0.000 0.0 1 +10O const_6 C9 C12 C17 C19 180.000 0.0 1 +10O sp2_sp3_3 O1 C4 C2 C1 180.000 20.0 6 +10O sp3_sp3_3 C1 C2 C7 N3 -60.000 10.0 3 +10O const_7 O2 C20 N6 C11 180.000 0.0 1 +10O const_8 C12 C14 C16 C13 180.000 0.0 1 +10O const_9 C13 C16 C21 C19 180.000 0.0 1 +10O const_10 C12 C17 C19 C21 0.000 0.0 1 +10O const_11 C11 C18 C22 C23 0.000 0.0 1 +10O const_12 C17 C19 C21 C16 0.000 0.0 1 +10O const_13 O2 C20 C23 C22 180.000 0.0 1 +10O sp2_sp2_2 N6 C20 O2 C24 180.000 5.0 2 +10O const_14 C18 C22 C23 C20 0.000 0.0 1 +10O sp2_sp3_4 C4 N1 C15 H11 150.000 20.0 6 +10O sp2_sp2_3 N5 C3 N1 C15 0.000 5.0 1 +10O sp2_sp2_4 O1 C4 N1 C15 0.000 5.0 1 +10O sp2_sp3_5 H20 C24 O2 C20 -60.000 20.0 3 +10O sp2_sp2_5 N2 C3 N5 H8 180.000 5.0 2 +10O sp2_sp2_6 N5 C3 N2 C1 180.000 5.0 1 +10O const_15 S1 C5 C8 C9 0.000 0.0 1 +10O const_16 C8 C5 S1 C10 0.000 0.0 1 +10O sp2_sp2_7 N6 C11 N3 C6 0.000 5.0 2 +10O sp2_sp3_6 C11 N3 C6 C1 180.000 20.0 6 +10O sp2_sp3_7 C6 N3 C7 C2 0.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -310,88 +373,125 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -10O chir_1 C1 N2 C5 C6 negative -10O chir_2 C2 C4 C1 C7 negative +10O chir_1 C1 N2 C5 C6 negative +10O chir_2 C2 C4 C1 C7 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -10O plan-1 C1 0.020 -10O plan-1 C10 0.020 -10O plan-1 C12 0.020 -10O plan-1 C5 0.020 -10O plan-1 C8 0.020 -10O plan-1 C9 0.020 -10O plan-1 H6 0.020 -10O plan-1 H7 0.020 -10O plan-1 S1 0.020 -10O plan-2 C11 0.020 -10O plan-2 C18 0.020 -10O plan-2 C20 0.020 -10O plan-2 C22 0.020 -10O plan-2 C23 0.020 -10O plan-2 H15 0.020 -10O plan-2 H18 0.020 -10O plan-2 H19 0.020 -10O plan-2 N3 0.020 -10O plan-2 N6 0.020 -10O plan-2 O2 0.020 -10O plan-3 C12 0.020 -10O plan-3 C13 0.020 -10O plan-3 C14 0.020 -10O plan-3 C16 0.020 -10O plan-3 C17 0.020 -10O plan-3 C19 0.020 -10O plan-3 C21 0.020 -10O plan-3 C9 0.020 -10O plan-3 H10 0.020 -10O plan-3 H14 0.020 -10O plan-3 H16 0.020 -10O plan-3 H17 0.020 -10O plan-4 C15 0.020 -10O plan-4 C3 0.020 -10O plan-4 C4 0.020 -10O plan-4 N1 0.020 -10O plan-5 C3 0.020 -10O plan-5 N1 0.020 -10O plan-5 N2 0.020 -10O plan-5 N5 0.020 -10O plan-6 C2 0.020 -10O plan-6 C4 0.020 -10O plan-6 N1 0.020 -10O plan-6 O1 0.020 -10O plan-7 C1 0.020 -10O plan-7 C3 0.020 -10O plan-7 H23 0.020 -10O plan-7 N2 0.020 -10O plan-8 C11 0.020 -10O plan-8 C6 0.020 -10O plan-8 C7 0.020 -10O plan-8 N3 0.020 -10O plan-9 C3 0.020 -10O plan-9 H8 0.020 -10O plan-9 H9 0.020 -10O plan-9 N5 0.020 +10O plan-1 C1 0.020 +10O plan-1 C10 0.020 +10O plan-1 C12 0.020 +10O plan-1 C5 0.020 +10O plan-1 C8 0.020 +10O plan-1 C9 0.020 +10O plan-1 H6 0.020 +10O plan-1 H7 0.020 +10O plan-1 S1 0.020 +10O plan-2 C11 0.020 +10O plan-2 C18 0.020 +10O plan-2 C20 0.020 +10O plan-2 C22 0.020 +10O plan-2 C23 0.020 +10O plan-2 H15 0.020 +10O plan-2 H18 0.020 +10O plan-2 H19 0.020 +10O plan-2 N3 0.020 +10O plan-2 N6 0.020 +10O plan-2 O2 0.020 +10O plan-3 C12 0.020 +10O plan-3 C13 0.020 +10O plan-3 C14 0.020 +10O plan-3 C16 0.020 +10O plan-3 C17 0.020 +10O plan-3 C19 0.020 +10O plan-3 C21 0.020 +10O plan-3 C9 0.020 +10O plan-3 H10 0.020 +10O plan-3 H14 0.020 +10O plan-3 H16 0.020 +10O plan-3 H17 0.020 +10O plan-4 C15 0.020 +10O plan-4 C3 0.020 +10O plan-4 C4 0.020 +10O plan-4 N1 0.020 +10O plan-5 C3 0.020 +10O plan-5 N1 0.020 +10O plan-5 N2 0.020 +10O plan-5 N5 0.020 +10O plan-6 C2 0.020 +10O plan-6 C4 0.020 +10O plan-6 N1 0.020 +10O plan-6 O1 0.020 +10O plan-7 C1 0.020 +10O plan-7 C3 0.020 +10O plan-7 H23 0.020 +10O plan-7 N2 0.020 +10O plan-8 C11 0.020 +10O plan-8 C6 0.020 +10O plan-8 C7 0.020 +10O plan-8 N3 0.020 +10O plan-9 C3 0.020 +10O plan-9 H8 0.020 +10O plan-9 H9 0.020 +10O plan-9 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +10O ring-1 C1 NO +10O ring-1 C2 NO +10O ring-1 N1 NO +10O ring-1 C3 NO +10O ring-1 C4 NO +10O ring-1 N2 NO +10O ring-2 C1 NO +10O ring-2 C2 NO +10O ring-2 N3 NO +10O ring-2 C6 NO +10O ring-2 C7 NO +10O ring-3 C5 YES +10O ring-3 C8 YES +10O ring-3 C9 YES +10O ring-3 S1 YES +10O ring-3 C10 YES +10O ring-4 C11 YES +10O ring-4 N6 YES +10O ring-4 C18 YES +10O ring-4 C20 YES +10O ring-4 C22 YES +10O ring-4 C23 YES +10O ring-5 C12 YES +10O ring-5 C14 YES +10O ring-5 C16 YES +10O ring-5 C17 YES +10O ring-5 C19 YES +10O ring-5 C21 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -10O SMILES ACDLabs 12.01 O=C4N(C(=[N@H])NC5(c2scc(c1cc(C#N)ccc1)c2)CN(c3nc(OC)ccc3)CC45)C -10O InChI InChI 1.03 InChI=1S/C24H22N6O2S/c1-29-22(31)18-12-30(20-7-4-8-21(27-20)32-2)14-24(18,28-23(29)26)19-10-17(13-33-19)16-6-3-5-15(9-16)11-25/h3-10,13,18H,12,14H2,1-2H3,(H2,26,28)/t18-,24-/m0/s1 -10O InChIKey InChI 1.03 DHDYCYIAHXOSEU-UUOWRZLLSA-N -10O SMILES_CANONICAL CACTVS 3.370 COc1cccc(n1)N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4scc(c4)c5cccc(c5)C#N -10O SMILES CACTVS 3.370 COc1cccc(n1)N2C[CH]3C(=O)N(C)C(=N)N[C]3(C2)c4scc(c4)c5cccc(c5)C#N -10O SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3cccc(n3)OC)c4cc(cs4)c5cccc(c5)C#N" -10O SMILES "OpenEye OEToolkits" 1.7.6 CN1C(=O)C2CN(CC2(NC1=N)c3cc(cs3)c4cccc(c4)C#N)c5cccc(n5)OC +10O SMILES ACDLabs 12.01 "O=C4N(C(=[N@H])NC5(c2scc(c1cc(C#N)ccc1)c2)CN(c3nc(OC)ccc3)CC45)C" +10O InChI InChI 1.03 "InChI=1S/C24H22N6O2S/c1-29-22(31)18-12-30(20-7-4-8-21(27-20)32-2)14-24(18,28-23(29)26)19-10-17(13-33-19)16-6-3-5-15(9-16)11-25/h3-10,13,18H,12,14H2,1-2H3,(H2,26,28)/t18-,24-/m0/s1" +10O InChIKey InChI 1.03 DHDYCYIAHXOSEU-UUOWRZLLSA-N +10O SMILES_CANONICAL CACTVS 3.370 "COc1cccc(n1)N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4scc(c4)c5cccc(c5)C#N" +10O SMILES CACTVS 3.370 "COc1cccc(n1)N2C[CH]3C(=O)N(C)C(=N)N[C]3(C2)c4scc(c4)c5cccc(c5)C#N" +10O SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3cccc(n3)OC)c4cc(cs4)c5cccc(c5)C#N" +10O SMILES "OpenEye OEToolkits" 1.7.6 "CN1C(=O)C2CN(CC2(NC1=N)c3cc(cs3)c4cccc(c4)C#N)c5cccc(n5)OC" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -10O acedrg 243 "dictionary generator" -10O acedrg_database 11 "data source" -10O rdkit 2017.03.2 "Chemoinformatics tool" -10O refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +10O acedrg 326 "dictionary generator" +10O acedrg_database 12 "data source" +10O rdkit 2023.03.3 "Chemoinformatics tool" +10O servalcat 0.4.120 'optimization tool' diff --git a/1/10Q.cif b/1/10Q.cif index 5804b38f5..1e1f97f3d 100644 --- a/1/10Q.cif +++ b/1/10Q.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,139 +7,199 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -10Q 10Q 2-{(2E,4aR,7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-2-imino-3-methyl-4-oxooctahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carbonitrile NON-POLYMER 53 33 . -# +10Q 10Q "2-{(2E,4aR,7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-2-imino-3-methyl-4-oxooctahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carbonitrile" NON-POLYMER 53 33 . + data_comp_10Q -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -10Q C1 C CT 0 21.960 10.307 21.319 -10Q C2 C CH1 0 21.701 11.672 22.037 -10Q N1 N NR6 0 22.659 10.666 24.086 -10Q C3 C CR6 0 22.252 9.432 23.655 -10Q C4 C CR6 0 22.428 11.824 23.345 -10Q N2 N NR6 0 21.872 9.262 22.338 -10Q C5 C CR5 0 23.282 10.214 20.631 -10Q N3 N NR5 0 19.679 10.833 21.150 -10Q C6 C CH2 0 20.756 10.226 20.368 -10Q C7 C CH2 0 20.173 11.725 22.200 -10Q C8 C CR15 0 24.437 10.901 20.849 -10Q C9 C CR5 0 25.529 10.511 19.970 -10Q S1 S S2 0 23.528 9.110 19.396 -10Q C10 C CR15 0 25.124 9.494 19.098 -10Q C11 C CR6 0 18.369 10.593 20.956 -10Q N4 N NSP 0 29.872 12.378 23.582 -10Q N5 N NH2 1 22.229 8.313 24.503 -10Q C12 C CR6 0 26.874 11.110 20.013 -10Q C13 C CR6 0 17.678 11.054 19.781 -10Q C14 C CSP 0 29.403 12.182 22.552 -10Q O1 O O 0 22.793 12.915 23.764 -10Q C15 C CR16 0 16.318 10.770 19.659 -10Q C16 C CR16 0 27.496 11.360 21.236 -10Q C17 C CH3 0 23.331 10.830 25.404 -10Q C18 C CR6 0 28.771 11.927 21.280 -10Q N6 N NRD6 0 17.723 9.910 21.919 -10Q C19 C CR16 0 27.550 11.433 18.836 -10Q C20 C CR16 0 16.407 9.660 21.756 -10Q C21 C CR16 0 28.816 11.995 18.885 -10Q C22 C CR16 0 15.674 10.065 20.657 -10Q C23 C CR16 0 29.430 12.244 20.097 -10Q C24 C CSP 0 18.348 11.791 18.740 -10Q N7 N NSP 0 18.876 12.347 17.884 -10Q H1 H H 0 21.960 12.406 21.421 -10Q H20 H H 0 21.565 8.483 22.084 -10Q H2 H H 0 20.549 9.296 20.139 -10Q H3 H H 0 20.926 10.733 19.546 -10Q H4 H H 0 19.832 12.634 22.070 -10Q H5 H H 0 19.894 11.405 23.084 -10Q H6 H H 0 24.534 11.572 21.501 -10Q H7 H H 0 25.627 9.060 18.430 -10Q H8 H H 0 21.787 8.347 25.262 -10Q H9 H H 0 22.657 7.580 24.274 -10Q H10 H H 0 15.842 11.059 18.896 -10Q H11 H H 0 27.056 11.148 22.029 -10Q H12 H H 0 23.490 9.967 25.814 -10Q H13 H H 0 22.768 11.362 25.988 -10Q H14 H H 0 24.181 11.281 25.279 -10Q H15 H H 0 27.142 11.269 18.004 -10Q H16 H H 0 15.963 9.178 22.434 -10Q H17 H H 0 29.262 12.211 18.081 -10Q H18 H H 0 14.755 9.864 20.590 -10Q H19 H H 0 30.290 12.626 20.118 +10Q C1 C1 C CT 0 21.971 10.882 21.189 +10Q C2 C2 C CH1 0 21.314 12.222 21.656 +10Q N1 N1 N NH0 0 22.562 11.984 23.816 +10Q C3 C3 C CR6 0 22.593 10.532 23.637 +10Q C4 C4 C CR6 0 22.064 12.818 22.817 +10Q N2 N2 N NH1 0 22.286 10.073 22.387 +10Q C5 C5 C CR5 0 23.224 11.114 20.387 +10Q N3 N3 N NH0 0 19.557 10.700 21.117 +10Q C6 C6 C CH2 0 20.787 10.245 20.427 +10Q C7 C7 C CH2 0 19.842 11.893 21.953 +10Q C8 C8 C CR15 0 24.528 10.869 20.756 +10Q C9 C9 C CR5 0 25.546 11.194 19.767 +10Q S1 S1 S S2 0 23.269 11.790 18.823 +10Q C10 C10 C CR15 0 24.957 11.741 18.646 +10Q C11 C11 C CR6 0 18.289 10.198 21.016 +10Q N4 N4 N NSP 0 29.732 8.477 23.038 +10Q N5 N5 N NH2 1 22.926 9.628 24.598 +10Q C12 C12 C CR6 0 27.006 11.023 19.958 +10Q C13 C13 C CR6 0 17.786 9.328 19.977 +10Q C14 C14 C CSP 0 29.352 9.156 22.200 +10Q O1 O1 O O 0 22.200 14.028 22.882 +10Q C15 C15 C CR16 0 16.460 8.894 20.048 +10Q C16 C16 C CR16 0 27.506 10.192 20.959 +10Q C17 C17 C CH3 0 23.077 12.632 25.043 +10Q C18 C18 C CR6 0 28.873 10.013 21.142 +10Q N6 N6 N N20 0 17.486 10.517 22.055 +10Q C19 C19 C CR16 0 27.933 11.644 19.118 +10Q C20 C20 C CR16 0 16.220 10.064 22.075 +10Q C21 C21 C CR16 0 29.294 11.473 19.301 +10Q C22 C22 C CR16 0 15.673 9.263 21.114 +10Q C23 C23 C CR16 0 29.774 10.658 20.306 +10Q C24 C24 C CSP 0 18.554 8.923 18.831 +10Q N7 N7 N NSP 0 19.142 8.590 17.909 +10Q H1 H1 H H 0 21.333 12.853 20.895 +10Q H20 H20 H H 0 22.302 9.203 22.272 +10Q H2 H2 H H 0 20.780 10.531 19.491 +10Q H3 H3 H H 0 20.860 9.269 20.455 +10Q H4 H4 H H 0 19.715 11.692 22.905 +10Q H5 H5 H H 0 19.257 12.639 21.705 +10Q H6 H6 H H 0 24.723 10.497 21.595 +10Q H7 H7 H H 0 25.398 12.029 17.867 +10Q H8 H8 H H 0 23.110 9.844 25.416 +10Q H9 H9 H H 0 22.963 8.782 24.393 +10Q H10 H10 H H 0 16.108 8.341 19.367 +10Q H11 H11 H H 0 26.912 9.750 21.533 +10Q H12 H12 H H 0 23.122 11.994 25.765 +10Q H13 H13 H H 0 22.486 13.356 25.307 +10Q H14 H14 H H 0 23.964 12.987 24.872 +10Q H15 H15 H H 0 27.634 12.213 18.431 +10Q H16 H16 H H 0 15.677 10.314 22.804 +10Q H17 H17 H H 0 29.903 11.916 18.725 +10Q H18 H18 H H 0 14.778 8.971 21.180 +10Q H19 H19 H H 0 30.703 10.542 20.420 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +10Q C1 C[5,6](C[5,6]C[5]C[6]H)(C[5a]C[5a]S[5a])(C[5]N[5]HH)(N[6]C[6]H){1|O<1>,2|N<3>,3|C<3>,3|H<1>} +10Q C2 C[5,6](C[5,6]C[5a]C[5]N[6])(C[5]N[5]HH)(C[6]N[6]O)(H){1|C<4>,1|S<2>,3|C<3>,3|H<1>} +10Q N1 N[6](C[6]C[5,6]O)(C[6]N[6]N)(CH3){2|C<4>,2|H<1>} +10Q C3 C[6](N[6]C[5,6]H)(N[6]C[6]C)(NHH){1|C<3>,1|O<1>,2|C<4>} +10Q C4 C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6]C)(O){1|C<3>,1|C<4>,2|H<1>,3|N<3>} +10Q N2 N[6](C[5,6]C[5,6]C[5a]C[5])(C[6]N[6]N)(H){1|N<3>,1|S<2>,2|C<3>,2|C<4>,3|H<1>} +10Q C5 C[5a](C[5,6]C[5,6]C[5]N[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|N<3>,3|C<3>,5|H<1>} +10Q N3 N[5](C[6a]C[6a]N[6a])(C[5]C[5,6]HH)2{1|C<2>,1|H<1>,1|N<3>,4|C<3>} +10Q C6 C[5](C[5,6]C[5,6]C[5a]N[6])(N[5]C[6a]C[5])(H)2{1|N<2>,1|S<2>,4|C<3>,4|H<1>} +10Q C7 C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(H)2{1|N<2>,1|O<1>,2|C<3>,2|H<1>,2|N<3>} +10Q C8 C[5a](C[5a]C[5,6]S[5a])(C[5a]C[5a]C[6a])(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +10Q C9 C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>} +10Q S1 S[5a](C[5a]C[5,6]C[5a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,2|C<4>} +10Q C10 C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>} +10Q C11 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(N[5]C[5]2){1|C<3>,2|C<4>,6|H<1>} +10Q N4 N(CC[6a]) +10Q N5 N(C[6]N[6]2)(H)2 +10Q C12 C[6a](C[5a]C[5a]2)(C[6a]C[6a]H)2{1|C<2>,1|S<2>,2|C<3>,3|H<1>} +10Q C13 C[6a](C[6a]N[6a]N[5])(C[6a]C[6a]H)(CN){1|C<3>,1|H<1>,2|C<4>} +10Q C14 C(C[6a]C[6a]2)(N) +10Q O1 O(C[6]C[5,6]N[6]) +10Q C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>} +10Q C16 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +10Q C17 C(N[6]C[6]2)(H)3 +10Q C18 C[6a](C[6a]C[6a]H)2(CN){1|H<1>,2|C<3>} +10Q N6 N[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +10Q C19 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +10Q C20 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +10Q C21 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|C<3>} +10Q C22 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<2>,1|C<3>} +10Q C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +10Q C24 C(C[6a]C[6a]2)(N) +10Q N7 N(CC[6a]) +10Q H1 H(C[5,6]C[5,6]C[5]C[6]) +10Q H20 H(N[6]C[5,6]C[6]) +10Q H2 H(C[5]C[5,6]N[5]H) +10Q H3 H(C[5]C[5,6]N[5]H) +10Q H4 H(C[5]C[5,6]N[5]H) +10Q H5 H(C[5]C[5,6]N[5]H) +10Q H6 H(C[5a]C[5a]2) +10Q H7 H(C[5a]C[5a]S[5a]) +10Q H8 H(NC[6]H) +10Q H9 H(NC[6]H) +10Q H10 H(C[6a]C[6a]2) +10Q H11 H(C[6a]C[6a]2) +10Q H12 H(CN[6]HH) +10Q H13 H(CN[6]HH) +10Q H14 H(CN[6]HH) +10Q H15 H(C[6a]C[6a]2) +10Q H16 H(C[6a]C[6a]N[6a]) +10Q H17 H(C[6a]C[6a]2) +10Q H18 H(C[6a]C[6a]2) +10Q H19 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -10Q C24 N7 TRIPLE n 1.149 0.0200 1.149 0.0200 -10Q S1 C10 SINGLE y 1.695 0.0200 1.695 0.0200 -10Q C9 C10 DOUBLE y 1.389 0.0200 1.389 0.0200 -10Q C5 S1 SINGLE y 1.695 0.0200 1.695 0.0200 -10Q C13 C24 SINGLE n 1.440 0.0102 1.440 0.0102 -10Q C19 C21 DOUBLE y 1.383 0.0100 1.383 0.0100 -10Q C12 C19 SINGLE y 1.393 0.0100 1.393 0.0100 -10Q C21 C23 SINGLE y 1.377 0.0100 1.377 0.0100 -10Q C9 C12 SINGLE n 1.473 0.0100 1.473 0.0100 -10Q C8 C9 SINGLE y 1.422 0.0200 1.422 0.0200 -10Q C12 C16 DOUBLE y 1.391 0.0100 1.391 0.0100 -10Q C13 C15 DOUBLE y 1.392 0.0100 1.392 0.0100 -10Q C11 C13 SINGLE y 1.433 0.0100 1.433 0.0100 -10Q C15 C22 SINGLE y 1.379 0.0100 1.379 0.0100 -10Q C5 C8 DOUBLE y 1.346 0.0179 1.346 0.0179 -10Q C1 C5 SINGLE n 1.490 0.0100 1.490 0.0100 -10Q N3 C6 SINGLE n 1.464 0.0100 1.464 0.0100 -10Q C1 C6 SINGLE n 1.537 0.0100 1.537 0.0100 -10Q C18 C23 DOUBLE y 1.386 0.0100 1.386 0.0100 -10Q N3 C11 SINGLE n 1.344 0.0113 1.344 0.0113 -10Q C11 N6 DOUBLE y 1.339 0.0118 1.339 0.0118 -10Q N3 C7 SINGLE n 1.464 0.0100 1.464 0.0100 -10Q C16 C18 SINGLE y 1.392 0.0100 1.392 0.0100 -10Q C1 C2 SINGLE n 1.558 0.0129 1.558 0.0129 -10Q C1 N2 SINGLE n 1.461 0.0100 1.461 0.0100 -10Q C20 C22 DOUBLE y 1.374 0.0152 1.374 0.0152 -10Q C14 C18 SINGLE n 1.443 0.0100 1.443 0.0100 -10Q C2 C7 SINGLE n 1.531 0.0175 1.531 0.0175 -10Q C2 C4 SINGLE n 1.500 0.0100 1.500 0.0100 -10Q N6 C20 SINGLE y 1.344 0.0100 1.344 0.0100 -10Q C3 N2 SINGLE n 1.370 0.0200 1.370 0.0200 -10Q N4 C14 TRIPLE n 1.149 0.0200 1.149 0.0200 -10Q C4 O1 DOUBLE n 1.222 0.0130 1.222 0.0130 -10Q N1 C4 SINGLE n 1.376 0.0151 1.376 0.0151 -10Q N1 C3 SINGLE n 1.361 0.0100 1.361 0.0100 -10Q C3 N5 DOUBLE n 1.401 0.0200 1.401 0.0200 -10Q N1 C17 SINGLE n 1.476 0.0147 1.476 0.0147 -10Q C2 H1 SINGLE n 1.089 0.0100 0.993 0.0100 -10Q N2 H20 SINGLE n 1.016 0.0100 0.874 0.0200 -10Q C6 H2 SINGLE n 1.089 0.0100 0.980 0.0174 -10Q C6 H3 SINGLE n 1.089 0.0100 0.980 0.0174 -10Q C7 H4 SINGLE n 1.089 0.0100 0.980 0.0174 -10Q C7 H5 SINGLE n 1.089 0.0100 0.980 0.0174 -10Q C8 H6 SINGLE n 1.082 0.0130 0.942 0.0169 -10Q C10 H7 SINGLE n 1.082 0.0130 0.942 0.0200 -10Q N5 H8 SINGLE n 1.016 0.0100 0.879 0.0200 -10Q N5 H9 SINGLE n 1.016 0.0100 0.879 0.0200 -10Q C15 H10 SINGLE n 1.082 0.0130 0.945 0.0100 -10Q C16 H11 SINGLE n 1.082 0.0130 0.932 0.0100 -10Q C17 H12 SINGLE n 1.089 0.0100 0.970 0.0158 -10Q C17 H13 SINGLE n 1.089 0.0100 0.970 0.0158 -10Q C17 H14 SINGLE n 1.089 0.0100 0.970 0.0158 -10Q C19 H15 SINGLE n 1.082 0.0130 0.942 0.0125 -10Q C20 H16 SINGLE n 1.082 0.0130 0.943 0.0178 -10Q C21 H17 SINGLE n 1.082 0.0130 0.945 0.0124 -10Q C22 H18 SINGLE n 1.082 0.0130 0.943 0.0100 -10Q C23 H19 SINGLE n 1.082 0.0130 0.941 0.0168 +10Q C24 N7 TRIPLE n 1.143 0.0104 1.143 0.0104 +10Q S1 C10 SINGLE y 1.708 0.0114 1.708 0.0114 +10Q C9 C10 DOUBLE y 1.373 0.0100 1.373 0.0100 +10Q C5 S1 SINGLE y 1.714 0.0182 1.714 0.0182 +10Q C13 C24 SINGLE n 1.436 0.0100 1.436 0.0100 +10Q C19 C21 DOUBLE y 1.384 0.0100 1.384 0.0100 +10Q C12 C19 SINGLE y 1.392 0.0100 1.392 0.0100 +10Q C21 C23 SINGLE y 1.382 0.0121 1.382 0.0121 +10Q C9 C12 SINGLE n 1.470 0.0100 1.470 0.0100 +10Q C8 C9 SINGLE y 1.409 0.0200 1.409 0.0200 +10Q C12 C16 DOUBLE y 1.389 0.0100 1.389 0.0100 +10Q C13 C15 DOUBLE y 1.399 0.0100 1.399 0.0100 +10Q C11 C13 SINGLE y 1.427 0.0135 1.427 0.0135 +10Q C15 C22 SINGLE y 1.379 0.0100 1.379 0.0100 +10Q C5 C8 DOUBLE y 1.348 0.0200 1.348 0.0200 +10Q C1 C5 SINGLE n 1.495 0.0116 1.495 0.0116 +10Q N3 C6 SINGLE n 1.474 0.0150 1.474 0.0150 +10Q C1 C6 SINGLE n 1.540 0.0100 1.540 0.0100 +10Q C18 C23 DOUBLE y 1.390 0.0127 1.390 0.0127 +10Q N3 C11 SINGLE n 1.347 0.0113 1.347 0.0113 +10Q C11 N6 DOUBLE y 1.341 0.0127 1.341 0.0127 +10Q N3 C7 SINGLE n 1.474 0.0150 1.474 0.0150 +10Q C16 C18 SINGLE y 1.390 0.0100 1.390 0.0100 +10Q C1 C2 SINGLE n 1.559 0.0122 1.559 0.0122 +10Q C1 N2 SINGLE n 1.458 0.0169 1.458 0.0169 +10Q C20 C22 DOUBLE y 1.373 0.0197 1.373 0.0197 +10Q C14 C18 SINGLE n 1.443 0.0100 1.443 0.0100 +10Q C2 C7 SINGLE n 1.532 0.0163 1.532 0.0163 +10Q C2 C4 SINGLE n 1.502 0.0100 1.502 0.0100 +10Q N6 C20 SINGLE y 1.343 0.0124 1.343 0.0124 +10Q C3 N2 SINGLE n 1.336 0.0200 1.336 0.0200 +10Q N4 C14 TRIPLE n 1.143 0.0104 1.143 0.0104 +10Q C4 O1 DOUBLE n 1.215 0.0131 1.215 0.0131 +10Q N1 C4 SINGLE n 1.377 0.0113 1.377 0.0113 +10Q N1 C3 SINGLE n 1.398 0.0200 1.398 0.0200 +10Q C3 N5 DOUBLE n 1.330 0.0197 1.330 0.0197 +10Q N1 C17 SINGLE n 1.470 0.0100 1.470 0.0100 +10Q C2 H1 SINGLE n 1.092 0.0100 0.987 0.0171 +10Q N2 H20 SINGLE n 1.013 0.0120 0.875 0.0200 +10Q C6 H2 SINGLE n 1.092 0.0100 0.980 0.0188 +10Q C6 H3 SINGLE n 1.092 0.0100 0.980 0.0188 +10Q C7 H4 SINGLE n 1.092 0.0100 0.980 0.0188 +10Q C7 H5 SINGLE n 1.092 0.0100 0.980 0.0188 +10Q C8 H6 SINGLE n 1.085 0.0150 0.940 0.0147 +10Q C10 H7 SINGLE n 1.085 0.0150 0.940 0.0100 +10Q N5 H8 SINGLE n 1.013 0.0120 0.871 0.0200 +10Q N5 H9 SINGLE n 1.013 0.0120 0.871 0.0200 +10Q C15 H10 SINGLE n 1.085 0.0150 0.945 0.0100 +10Q C16 H11 SINGLE n 1.085 0.0150 0.937 0.0100 +10Q C17 H12 SINGLE n 1.092 0.0100 0.971 0.0200 +10Q C17 H13 SINGLE n 1.092 0.0100 0.971 0.0200 +10Q C17 H14 SINGLE n 1.092 0.0100 0.971 0.0200 +10Q C19 H15 SINGLE n 1.085 0.0150 0.942 0.0135 +10Q C20 H16 SINGLE n 1.085 0.0150 0.943 0.0175 +10Q C21 H17 SINGLE n 1.085 0.0150 0.948 0.0134 +10Q C22 H18 SINGLE n 1.085 0.0150 0.944 0.0182 +10Q C23 H19 SINGLE n 1.085 0.0150 0.943 0.0163 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -148,103 +207,104 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -10Q C5 C1 C6 115.058 2.94 -10Q C5 C1 C2 115.058 2.94 -10Q C5 C1 N2 113.333 2.80 -10Q C6 C1 C2 102.638 2.08 -10Q C6 C1 N2 111.306 3.00 -10Q C2 C1 N2 109.653 2.87 -10Q C1 C2 C7 102.638 2.08 -10Q C1 C2 C4 112.393 3.00 -10Q C1 C2 H1 109.946 2.14 -10Q C7 C2 C4 117.066 3.00 -10Q C7 C2 H1 108.225 1.50 -10Q C4 C2 H1 110.631 1.50 -10Q C4 N1 C3 122.258 2.15 -10Q C4 N1 C17 117.411 1.50 -10Q C3 N1 C17 120.331 1.50 -10Q N2 C3 N1 118.400 2.84 -10Q N2 C3 N5 119.824 1.58 -10Q N1 C3 N5 121.776 1.50 -10Q C2 C4 O1 123.546 1.55 -10Q C2 C4 N1 116.152 1.83 -10Q O1 C4 N1 120.301 1.50 -10Q C1 N2 C3 122.140 3.00 -10Q C1 N2 H20 118.346 2.73 -10Q C3 N2 H20 119.514 1.50 -10Q S1 C5 C8 108.345 3.00 -10Q S1 C5 C1 121.632 3.00 -10Q C8 C5 C1 130.023 2.40 -10Q C6 N3 C11 123.449 2.19 -10Q C6 N3 C7 113.102 1.50 -10Q C11 N3 C7 123.449 2.19 -10Q N3 C6 C1 102.804 1.50 -10Q N3 C6 H2 110.877 1.50 -10Q N3 C6 H3 110.877 1.50 -10Q C1 C6 H2 110.336 1.62 -10Q C1 C6 H3 110.336 1.62 -10Q H2 C6 H3 108.986 1.50 -10Q N3 C7 C2 102.804 1.50 -10Q N3 C7 H4 110.877 1.50 -10Q N3 C7 H5 110.877 1.50 -10Q C2 C7 H4 111.508 1.50 -10Q C2 C7 H5 111.508 1.50 -10Q H4 C7 H5 109.039 1.50 -10Q C9 C8 C5 108.133 2.27 -10Q C9 C8 H6 125.359 1.50 -10Q C5 C8 H6 126.508 1.50 -10Q C10 C9 C12 127.795 2.56 -10Q C10 C9 C8 106.833 1.50 -10Q C12 C9 C8 125.372 1.62 -10Q C10 S1 C5 108.345 3.00 -10Q S1 C10 C9 108.345 3.00 -10Q S1 C10 H7 122.632 3.00 -10Q C9 C10 H7 129.023 3.00 -10Q C13 C11 N3 121.177 1.50 -10Q C13 C11 N6 121.102 1.50 -10Q N3 C11 N6 117.722 1.50 -10Q C3 N5 H8 119.948 1.50 -10Q C3 N5 H9 119.948 1.50 -10Q H8 N5 H9 120.105 1.81 -10Q C19 C12 C9 120.457 1.50 -10Q C19 C12 C16 119.087 1.50 -10Q C9 C12 C16 120.457 1.50 -10Q C24 C13 C15 120.248 1.50 -10Q C24 C13 C11 120.356 2.59 -10Q C15 C13 C11 119.396 1.50 -10Q C18 C14 N4 177.968 1.50 -10Q C13 C15 C22 120.070 1.50 -10Q C13 C15 H10 119.797 1.50 -10Q C22 C15 H10 120.133 1.50 -10Q C12 C16 C18 120.328 1.50 -10Q C12 C16 H11 119.752 1.50 -10Q C18 C16 H11 119.919 1.50 -10Q N1 C17 H12 109.481 1.50 -10Q N1 C17 H13 109.481 1.50 -10Q N1 C17 H14 109.481 1.50 -10Q H12 C17 H13 109.428 1.50 -10Q H12 C17 H14 109.428 1.50 -10Q H13 C17 H14 109.428 1.50 -10Q C23 C18 C16 119.530 1.50 -10Q C23 C18 C14 120.310 1.50 -10Q C16 C18 C14 120.160 1.50 -10Q C11 N6 C20 117.004 1.50 -10Q C21 C19 C12 120.930 1.50 -10Q C21 C19 H15 119.635 1.50 -10Q C12 C19 H15 119.435 1.50 -10Q C22 C20 N6 123.742 1.50 -10Q C22 C20 H16 118.252 1.50 -10Q N6 C20 H16 118.006 1.50 -10Q C19 C21 C23 120.772 1.50 -10Q C19 C21 H17 119.559 1.50 -10Q C23 C21 H17 119.669 1.50 -10Q C15 C22 C20 118.685 1.50 -10Q C15 C22 H18 120.663 1.50 -10Q C20 C22 H18 120.651 1.50 -10Q C21 C23 C18 119.353 1.50 -10Q C21 C23 H19 120.083 1.50 -10Q C18 C23 H19 120.564 1.50 -10Q N7 C24 C13 177.968 1.50 +10Q C5 C1 C6 114.955 3.00 +10Q C5 C1 C2 113.804 1.50 +10Q C5 C1 N2 112.904 3.00 +10Q C6 C1 C2 102.599 3.00 +10Q C6 C1 N2 111.606 3.00 +10Q C2 C1 N2 109.947 3.00 +10Q C1 C2 C7 102.599 3.00 +10Q C1 C2 C4 112.188 3.00 +10Q C1 C2 H1 108.541 2.44 +10Q C7 C2 C4 115.040 3.00 +10Q C7 C2 H1 108.413 1.50 +10Q C4 C2 H1 110.338 1.56 +10Q C4 N1 C3 121.168 3.00 +10Q C4 N1 C17 118.036 1.50 +10Q C3 N1 C17 120.796 1.51 +10Q N2 C3 N1 118.047 3.00 +10Q N2 C3 N5 121.097 1.50 +10Q N1 C3 N5 120.856 2.41 +10Q C2 C4 O1 122.817 1.80 +10Q C2 C4 N1 116.666 3.00 +10Q O1 C4 N1 120.517 1.50 +10Q C1 N2 C3 122.493 3.00 +10Q C1 N2 H20 118.394 3.00 +10Q C3 N2 H20 119.113 3.00 +10Q S1 C5 C8 109.724 2.01 +10Q S1 C5 C1 122.918 3.00 +10Q C8 C5 C1 127.357 3.00 +10Q C6 N3 C11 123.392 3.00 +10Q C6 N3 C7 113.216 1.50 +10Q C11 N3 C7 123.392 3.00 +10Q N3 C6 C1 102.684 3.00 +10Q N3 C6 H2 110.934 1.50 +10Q N3 C6 H3 110.934 1.50 +10Q C1 C6 H2 110.336 2.67 +10Q C1 C6 H3 110.336 2.67 +10Q H2 C6 H3 109.021 1.50 +10Q N3 C7 C2 102.684 3.00 +10Q N3 C7 H4 110.934 1.50 +10Q N3 C7 H5 110.934 1.50 +10Q C2 C7 H4 111.326 1.50 +10Q C2 C7 H5 111.326 1.50 +10Q H4 C7 H5 109.089 1.50 +10Q C9 C8 C5 108.098 3.00 +10Q C9 C8 H6 125.491 1.74 +10Q C5 C8 H6 126.411 2.83 +10Q C10 C9 C12 123.808 2.85 +10Q C10 C9 C8 110.109 1.50 +10Q C12 C9 C8 126.083 3.00 +10Q C10 S1 C5 100.336 1.50 +10Q S1 C10 C9 111.733 1.50 +10Q S1 C10 H7 123.907 2.49 +10Q C9 C10 H7 124.361 3.00 +10Q C13 C11 N3 123.848 1.50 +10Q C13 C11 N6 120.863 1.50 +10Q N3 C11 N6 115.289 1.50 +10Q C3 N5 H8 119.833 3.00 +10Q C3 N5 H9 119.833 3.00 +10Q H8 N5 H9 120.335 3.00 +10Q C19 C12 C9 120.522 1.66 +10Q C19 C12 C16 118.956 1.50 +10Q C9 C12 C16 120.522 1.66 +10Q C24 C13 C15 119.382 1.50 +10Q C24 C13 C11 121.134 1.50 +10Q C15 C13 C11 119.484 1.61 +10Q C18 C14 N4 180.000 3.00 +10Q C13 C15 C22 120.286 1.50 +10Q C13 C15 H10 119.665 1.50 +10Q C22 C15 H10 120.049 1.50 +10Q C12 C16 C18 120.999 1.50 +10Q C12 C16 H11 119.404 1.50 +10Q C18 C16 H11 119.597 1.50 +10Q N1 C17 H12 109.472 1.50 +10Q N1 C17 H13 109.472 1.50 +10Q N1 C17 H14 109.472 1.50 +10Q H12 C17 H13 109.444 1.72 +10Q H12 C17 H14 109.444 1.72 +10Q H13 C17 H14 109.444 1.72 +10Q C23 C18 C16 119.459 1.50 +10Q C23 C18 C14 120.343 1.50 +10Q C16 C18 C14 120.198 1.50 +10Q C11 N6 C20 116.776 1.50 +10Q C21 C19 C12 120.909 1.50 +10Q C21 C19 H15 119.653 1.50 +10Q C12 C19 H15 119.438 1.50 +10Q C22 C20 N6 123.768 1.50 +10Q C22 C20 H16 118.261 1.50 +10Q N6 C20 H16 117.971 1.50 +10Q C19 C21 C23 120.550 1.50 +10Q C19 C21 H17 119.681 1.50 +10Q C23 C21 H17 119.769 1.50 +10Q C15 C22 C20 118.823 1.50 +10Q C15 C22 H18 120.604 1.50 +10Q C20 C22 H18 120.573 1.50 +10Q C21 C23 C18 119.128 1.50 +10Q C21 C23 H19 120.222 1.50 +10Q C18 C23 H19 120.651 1.50 +10Q N7 C24 C13 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -255,40 +315,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -10Q sp3_sp3_4 C5 C1 C2 C7 -60.000 10.0 3 -10Q sp2_sp3_26 C3 N2 C1 C5 120.000 10.0 6 -10Q sp2_sp3_19 S1 C5 C1 C6 150.000 10.0 6 -10Q sp3_sp3_13 C5 C1 C6 N3 -60.000 10.0 3 -10Q const_sp2_sp2_9 C5 C8 C9 C10 0.000 5.0 2 -10Q const_sp2_sp2_6 S1 C10 C9 C12 180.000 5.0 2 -10Q sp2_sp2_13 C19 C12 C9 C10 180.000 5.0 2 -10Q const_sp2_sp2_3 C9 C10 S1 C5 0.000 5.0 2 -10Q const_16 N3 C11 C13 C24 0.000 10.0 2 -10Q const_59 C13 C11 N6 C20 0.000 10.0 2 -10Q const_51 C19 C12 C16 C18 0.000 10.0 2 -10Q const_33 C9 C12 C19 C21 180.000 10.0 2 -10Q const_19 C24 C13 C15 C22 180.000 10.0 2 -10Q other_tor_1 N7 C24 C13 C15 90.000 10.0 1 -10Q other_tor_3 N4 C14 C18 C23 90.000 10.0 1 -10Q sp2_sp3_4 O1 C4 C2 C1 180.000 10.0 6 -10Q sp3_sp3_19 C1 C2 C7 N3 -60.000 10.0 3 -10Q const_21 C13 C15 C22 C20 0.000 10.0 2 -10Q const_48 C12 C16 C18 C14 180.000 10.0 2 -10Q const_45 C14 C18 C23 C21 180.000 10.0 2 -10Q const_29 C22 C20 N6 C11 0.000 10.0 2 -10Q const_35 C12 C19 C21 C23 0.000 10.0 2 -10Q const_25 N6 C20 C22 C15 0.000 10.0 2 -10Q const_39 C19 C21 C23 C18 0.000 10.0 2 -10Q sp2_sp3_31 C4 N1 C17 H12 150.000 10.0 6 -10Q sp2_sp2_8 N5 C3 N1 C17 0.000 5.0 2 -10Q sp2_sp2_4 O1 C4 N1 C17 0.000 5.0 2 -10Q sp2_sp2_21 N2 C3 N5 H8 180.000 5.0 2 -10Q sp2_sp2_11 N5 C3 N2 C1 180.000 5.0 2 -10Q const_55 S1 C5 C8 C9 0.000 10.0 2 -10Q const_sp2_sp2_1 C8 C5 S1 C10 0.000 5.0 2 -10Q sp2_sp2_17 C13 C11 N3 C6 180.000 5.0 2 -10Q sp2_sp3_10 C11 N3 C6 C1 180.000 10.0 6 -10Q sp2_sp3_13 C6 N3 C7 C2 0.000 10.0 6 +10Q sp3_sp3_1 C5 C1 C2 C7 -60.000 10.0 3 +10Q sp2_sp3_1 C3 N2 C1 C5 120.000 20.0 6 +10Q sp2_sp3_2 S1 C5 C1 C6 150.000 20.0 6 +10Q sp3_sp3_2 C5 C1 C6 N3 -60.000 10.0 3 +10Q const_0 C5 C8 C9 C10 0.000 0.0 1 +10Q const_1 S1 C10 C9 C12 180.000 0.0 1 +10Q sp2_sp2_1 C19 C12 C9 C10 180.000 5.0 2 +10Q const_2 C9 C10 S1 C5 0.000 0.0 1 +10Q const_3 N3 C11 C13 C24 0.000 0.0 1 +10Q const_4 C13 C11 N6 C20 0.000 0.0 1 +10Q const_5 C19 C12 C16 C18 0.000 0.0 1 +10Q const_6 C9 C12 C19 C21 180.000 0.0 1 +10Q const_7 C24 C13 C15 C22 180.000 0.0 1 +10Q sp2_sp3_3 O1 C4 C2 C1 180.000 20.0 6 +10Q sp3_sp3_3 C1 C2 C7 N3 -60.000 10.0 3 +10Q const_8 C13 C15 C22 C20 0.000 0.0 1 +10Q const_9 C12 C16 C18 C14 180.000 0.0 1 +10Q const_10 C14 C18 C23 C21 180.000 0.0 1 +10Q const_11 C22 C20 N6 C11 0.000 0.0 1 +10Q const_12 C12 C19 C21 C23 0.000 0.0 1 +10Q const_13 N6 C20 C22 C15 0.000 0.0 1 +10Q const_14 C19 C21 C23 C18 0.000 0.0 1 +10Q sp2_sp3_4 C4 N1 C17 H12 150.000 20.0 6 +10Q sp2_sp2_2 N5 C3 N1 C17 0.000 5.0 1 +10Q sp2_sp2_3 O1 C4 N1 C17 0.000 5.0 1 +10Q sp2_sp2_4 N2 C3 N5 H8 180.000 5.0 2 +10Q sp2_sp2_5 N5 C3 N2 C1 180.000 5.0 1 +10Q const_15 S1 C5 C8 C9 0.000 0.0 1 +10Q const_16 C8 C5 S1 C10 0.000 0.0 1 +10Q sp2_sp2_6 C13 C11 N3 C6 180.000 5.0 2 +10Q sp2_sp3_5 C11 N3 C6 C1 180.000 20.0 6 +10Q sp2_sp3_6 C6 N3 C7 C2 0.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -297,88 +356,125 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -10Q chir_1 C1 N2 C5 C6 negative -10Q chir_2 C2 C4 C1 C7 negative +10Q chir_1 C1 N2 C5 C6 negative +10Q chir_2 C2 C4 C1 C7 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -10Q plan-1 C1 0.020 -10Q plan-1 C10 0.020 -10Q plan-1 C12 0.020 -10Q plan-1 C5 0.020 -10Q plan-1 C8 0.020 -10Q plan-1 C9 0.020 -10Q plan-1 H6 0.020 -10Q plan-1 H7 0.020 -10Q plan-1 S1 0.020 -10Q plan-2 C11 0.020 -10Q plan-2 C13 0.020 -10Q plan-2 C15 0.020 -10Q plan-2 C20 0.020 -10Q plan-2 C22 0.020 -10Q plan-2 C24 0.020 -10Q plan-2 H10 0.020 -10Q plan-2 H16 0.020 -10Q plan-2 H18 0.020 -10Q plan-2 N3 0.020 -10Q plan-2 N6 0.020 -10Q plan-3 C12 0.020 -10Q plan-3 C14 0.020 -10Q plan-3 C16 0.020 -10Q plan-3 C18 0.020 -10Q plan-3 C19 0.020 -10Q plan-3 C21 0.020 -10Q plan-3 C23 0.020 -10Q plan-3 C9 0.020 -10Q plan-3 H11 0.020 -10Q plan-3 H15 0.020 -10Q plan-3 H17 0.020 -10Q plan-3 H19 0.020 -10Q plan-4 C17 0.020 -10Q plan-4 C3 0.020 -10Q plan-4 C4 0.020 -10Q plan-4 N1 0.020 -10Q plan-5 C3 0.020 -10Q plan-5 N1 0.020 -10Q plan-5 N2 0.020 -10Q plan-5 N5 0.020 -10Q plan-6 C2 0.020 -10Q plan-6 C4 0.020 -10Q plan-6 N1 0.020 -10Q plan-6 O1 0.020 -10Q plan-7 C1 0.020 -10Q plan-7 C3 0.020 -10Q plan-7 H20 0.020 -10Q plan-7 N2 0.020 -10Q plan-8 C11 0.020 -10Q plan-8 C6 0.020 -10Q plan-8 C7 0.020 -10Q plan-8 N3 0.020 -10Q plan-9 C3 0.020 -10Q plan-9 H8 0.020 -10Q plan-9 H9 0.020 -10Q plan-9 N5 0.020 +10Q plan-1 C1 0.020 +10Q plan-1 C10 0.020 +10Q plan-1 C12 0.020 +10Q plan-1 C5 0.020 +10Q plan-1 C8 0.020 +10Q plan-1 C9 0.020 +10Q plan-1 H6 0.020 +10Q plan-1 H7 0.020 +10Q plan-1 S1 0.020 +10Q plan-2 C11 0.020 +10Q plan-2 C13 0.020 +10Q plan-2 C15 0.020 +10Q plan-2 C20 0.020 +10Q plan-2 C22 0.020 +10Q plan-2 C24 0.020 +10Q plan-2 H10 0.020 +10Q plan-2 H16 0.020 +10Q plan-2 H18 0.020 +10Q plan-2 N3 0.020 +10Q plan-2 N6 0.020 +10Q plan-3 C12 0.020 +10Q plan-3 C14 0.020 +10Q plan-3 C16 0.020 +10Q plan-3 C18 0.020 +10Q plan-3 C19 0.020 +10Q plan-3 C21 0.020 +10Q plan-3 C23 0.020 +10Q plan-3 C9 0.020 +10Q plan-3 H11 0.020 +10Q plan-3 H15 0.020 +10Q plan-3 H17 0.020 +10Q plan-3 H19 0.020 +10Q plan-4 C17 0.020 +10Q plan-4 C3 0.020 +10Q plan-4 C4 0.020 +10Q plan-4 N1 0.020 +10Q plan-5 C3 0.020 +10Q plan-5 N1 0.020 +10Q plan-5 N2 0.020 +10Q plan-5 N5 0.020 +10Q plan-6 C2 0.020 +10Q plan-6 C4 0.020 +10Q plan-6 N1 0.020 +10Q plan-6 O1 0.020 +10Q plan-7 C1 0.020 +10Q plan-7 C3 0.020 +10Q plan-7 H20 0.020 +10Q plan-7 N2 0.020 +10Q plan-8 C11 0.020 +10Q plan-8 C6 0.020 +10Q plan-8 C7 0.020 +10Q plan-8 N3 0.020 +10Q plan-9 C3 0.020 +10Q plan-9 H8 0.020 +10Q plan-9 H9 0.020 +10Q plan-9 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +10Q ring-1 C1 NO +10Q ring-1 C2 NO +10Q ring-1 N1 NO +10Q ring-1 C3 NO +10Q ring-1 C4 NO +10Q ring-1 N2 NO +10Q ring-2 C1 NO +10Q ring-2 C2 NO +10Q ring-2 N3 NO +10Q ring-2 C6 NO +10Q ring-2 C7 NO +10Q ring-3 C5 YES +10Q ring-3 C8 YES +10Q ring-3 C9 YES +10Q ring-3 S1 YES +10Q ring-3 C10 YES +10Q ring-4 C11 YES +10Q ring-4 C13 YES +10Q ring-4 C15 YES +10Q ring-4 N6 YES +10Q ring-4 C20 YES +10Q ring-4 C22 YES +10Q ring-5 C12 YES +10Q ring-5 C16 YES +10Q ring-5 C18 YES +10Q ring-5 C19 YES +10Q ring-5 C21 YES +10Q ring-5 C23 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -10Q SMILES ACDLabs 12.01 N#Cc1cccnc1N4CC5(c3scc(c2cc(C#N)ccc2)c3)NC(=[N@H])N(C(=O)C5C4)C -10Q InChI InChI 1.03 InChI=1S/C24H19N7OS/c1-30-22(32)19-12-31(21-17(11-26)6-3-7-28-21)14-24(19,29-23(30)27)20-9-18(13-33-20)16-5-2-4-15(8-16)10-25/h2-9,13,19H,12,14H2,1H3,(H2,27,29)/t19-,24-/m0/s1 -10Q InChIKey InChI 1.03 LWVMTILRDSZVMA-CYFREDJKSA-N -10Q SMILES_CANONICAL CACTVS 3.370 CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c3ncccc3C#N)c4scc(c4)c5cccc(c5)C#N -10Q SMILES CACTVS 3.370 CN1C(=N)N[C]2(CN(C[CH]2C1=O)c3ncccc3C#N)c4scc(c4)c5cccc(c5)C#N -10Q SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3c(cccn3)C#N)c4cc(cs4)c5cccc(c5)C#N" -10Q SMILES "OpenEye OEToolkits" 1.7.6 CN1C(=O)C2CN(CC2(NC1=N)c3cc(cs3)c4cccc(c4)C#N)c5c(cccn5)C#N +10Q SMILES ACDLabs 12.01 "N#Cc1cccnc1N4CC5(c3scc(c2cc(C#N)ccc2)c3)NC(=[N@H])N(C(=O)C5C4)C" +10Q InChI InChI 1.03 "InChI=1S/C24H19N7OS/c1-30-22(32)19-12-31(21-17(11-26)6-3-7-28-21)14-24(19,29-23(30)27)20-9-18(13-33-20)16-5-2-4-15(8-16)10-25/h2-9,13,19H,12,14H2,1H3,(H2,27,29)/t19-,24-/m0/s1" +10Q InChIKey InChI 1.03 LWVMTILRDSZVMA-CYFREDJKSA-N +10Q SMILES_CANONICAL CACTVS 3.370 "CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c3ncccc3C#N)c4scc(c4)c5cccc(c5)C#N" +10Q SMILES CACTVS 3.370 "CN1C(=N)N[C]2(CN(C[CH]2C1=O)c3ncccc3C#N)c4scc(c4)c5cccc(c5)C#N" +10Q SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3c(cccn3)C#N)c4cc(cs4)c5cccc(c5)C#N" +10Q SMILES "OpenEye OEToolkits" 1.7.6 "CN1C(=O)C2CN(CC2(NC1=N)c3cc(cs3)c4cccc(c4)C#N)c5c(cccn5)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -10Q acedrg 243 "dictionary generator" -10Q acedrg_database 11 "data source" -10Q rdkit 2017.03.2 "Chemoinformatics tool" -10Q refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +10Q acedrg 326 "dictionary generator" +10Q acedrg_database 12 "data source" +10Q rdkit 2023.03.3 "Chemoinformatics tool" +10Q servalcat 0.4.120 'optimization tool' diff --git a/1/10V.cif b/1/10V.cif index 8e6c513f9..794dbc5a0 100644 --- a/1/10V.cif +++ b/1/10V.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,145 +7,208 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -10V 10V 3-{5-[(2E,4aR,7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile NON-POLYMER 56 33 . -# +10V 10V "3-{5-[(2E,4aR,7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile" NON-POLYMER 56 33 . + data_comp_10V -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -10V C1 C CR16 0 28.142 10.248 18.267 -10V C2 C CR16 0 28.907 10.422 19.403 -10V C3 C CR6 0 28.288 10.740 20.607 -10V C4 C CR16 0 26.900 10.882 20.661 -10V C5 C CR6 0 26.126 10.706 19.514 -10V C6 C CR16 0 26.764 10.388 18.315 -10V C7 C CR5 0 24.662 10.857 19.569 -10V C8 C CR15 0 23.823 10.323 20.634 -10V C9 C CR5 0 22.491 10.583 20.476 -10V S1 S S2 0 22.288 11.466 19.063 -10V C10 C CR15 0 23.891 11.529 18.617 -10V C11 C CT 0 21.346 10.204 21.360 -10V C12 C CH1 0 20.679 11.471 21.990 -10V C13 C CR6 0 21.504 12.089 23.084 -10V N1 N NR6 0 22.197 11.220 23.924 -10V C14 C CR6 0 22.256 9.873 23.686 -10V N2 N NR6 0 21.819 9.376 22.472 -10V N3 N NH2 1 22.771 8.968 24.629 -10V C15 C CH2 0 20.164 9.497 20.665 -10V C16 C CH3 0 22.864 11.817 25.113 -10V O1 O O 0 21.543 13.299 23.268 -10V C17 C CSP 0 29.078 10.923 21.801 -10V N4 N NSP 0 29.672 11.072 22.773 -10V C18 C CH2 0 19.321 10.938 22.439 -10V N5 N NR5 0 18.982 10.008 21.363 -10V C19 C CR16 0 15.490 8.832 21.546 -10V C20 C CR6 0 16.771 9.147 21.977 -10V C21 C CR6 0 17.711 9.676 21.018 -10V C23 C CR16 0 16.090 9.538 19.350 -10V C24 C CR16 0 15.144 9.029 20.218 -10V C25 C CH3 0 16.623 9.884 24.242 -10V O2 O O2 0 17.135 8.962 23.283 -10V N6 N NRD6 0 17.346 9.862 19.717 -10V H1 H H 0 28.561 10.032 17.448 -10V H2 H H 0 29.842 10.324 19.359 -10V H3 H H 0 26.487 11.095 21.468 -10V H4 H H 0 26.253 10.267 17.533 -10V H5 H H 0 24.179 9.841 21.361 -10V H6 H H 0 24.176 11.965 17.833 -10V H7 H H 0 20.510 12.142 21.278 -10V H23 H H 0 21.838 8.511 22.343 -10V H8 H H 0 22.409 8.913 25.428 -10V H9 H H 0 23.453 8.455 24.418 -10V H10 H H 0 20.233 8.524 20.760 -10V H11 H H 0 20.129 9.720 19.714 -10V H12 H H 0 23.300 11.131 25.639 -10V H13 H H 0 22.202 12.266 25.661 -10V H14 H H 0 23.528 12.462 24.820 -10V H15 H H 0 18.656 11.655 22.508 -10V H16 H H 0 19.383 10.473 23.300 -10V H17 H H 0 14.855 8.481 22.164 -10V H18 H H 0 15.845 9.669 18.449 -10V H19 H H 0 14.275 8.818 19.914 -10V H20 H H 0 15.653 9.831 24.255 -10V H21 H H 0 16.896 10.785 24.003 -10V H22 H H 0 16.972 9.662 25.121 +10V C1 C1 C CR16 0 28.319 11.330 18.376 +10V C2 C2 C CR16 0 28.994 11.138 19.564 +10V C3 C3 C CR6 0 28.270 10.874 20.718 +10V C4 C4 C CR16 0 26.882 10.808 20.666 +10V C5 C5 C CR6 0 26.184 10.990 19.473 +10V C6 C6 C CR16 0 26.938 11.265 18.329 +10V C7 C7 C CR5 0 24.702 10.926 19.434 +10V C8 C8 C CR15 0 23.843 10.501 20.535 +10V C9 C9 C CR5 0 22.490 10.496 20.286 +10V S1 S1 S S2 0 22.281 11.042 18.686 +10V C10 C10 C CR15 0 23.930 11.244 18.336 +10V C11 C11 C CT 0 21.382 10.133 21.239 +10V C12 C12 C CH1 0 20.800 11.400 21.946 +10V C13 C13 C CR6 0 21.703 11.872 23.054 +10V N1 N1 N NH0 0 22.308 10.935 23.891 +10V C14 C14 C CR6 0 22.349 9.520 23.523 +10V N2 N2 N NH1 0 21.907 9.208 22.267 +10V N3 N3 N NH2 1 22.822 8.519 24.314 +10V C15 C15 C CH2 0 20.094 9.539 20.621 +10V C16 C16 C CH3 0 22.937 11.437 25.132 +10V O1 O1 O O 0 21.862 13.068 23.229 +10V C17 C17 C CSP 0 28.955 10.670 21.972 +10V N4 N4 N NSP 0 29.497 10.509 22.965 +10V C18 C18 C CH2 0 19.387 11.028 22.414 +10V N5 N5 N NH0 0 18.942 10.018 21.428 +10V C19 C19 C CR16 0 15.314 9.215 21.622 +10V C20 C20 C CR6 0 16.548 9.703 22.059 +10V C21 C21 C CR6 0 17.662 9.613 21.168 +10V C23 C23 C CR16 0 16.300 8.586 19.582 +10V C24 C24 C CR16 0 15.198 8.651 20.368 +10V C25 C25 C CH3 0 15.804 10.462 24.303 +10V O2 O2 O O 0 16.793 10.282 23.282 +10V N6 N6 N N20 0 17.507 9.033 19.958 +10V H1 H1 H H 0 28.806 11.510 17.583 +10V H2 H2 H H 0 29.935 11.186 19.588 +10V H3 H3 H H 0 26.411 10.629 21.455 +10V H4 H4 H H 0 26.506 11.396 17.504 +10V H5 H5 H H 0 24.169 10.237 21.374 +10V H6 H6 H H 0 24.237 11.547 17.501 +10V H7 H7 H H 0 20.715 12.112 21.266 +10V H23 H23 H H 0 21.969 8.365 22.028 +10V H8 H8 H H 0 23.103 8.639 25.125 +10V H9 H9 H H 0 22.851 7.706 24.002 +10V H10 H10 H H 0 20.138 8.560 20.633 +10V H11 H11 H H 0 20.004 9.832 19.695 +10V H12 H12 H H 0 23.000 10.728 25.784 +10V H13 H13 H H 0 22.403 12.156 25.508 +10V H14 H14 H H 0 23.828 11.769 24.931 +10V H15 H15 H H 0 19.404 10.649 23.318 +10V H16 H16 H H 0 18.795 11.809 22.406 +10V H17 H17 H H 0 14.551 9.268 22.184 +10V H18 H18 H H 0 16.217 8.199 18.726 +10V H19 H19 H H 0 14.369 8.319 20.066 +10V H20 H20 H H 0 15.087 11.023 23.966 +10V H21 H21 H H 0 16.212 10.889 25.074 +10V H22 H22 H H 0 15.447 9.598 24.565 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +10V C1 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|C<3>} +10V C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +10V C3 C[6a](C[6a]C[6a]H)2(CN){1|H<1>,2|C<3>} +10V C4 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +10V C5 C[6a](C[5a]C[5a]2)(C[6a]C[6a]H)2{1|C<2>,1|S<2>,2|C<3>,3|H<1>} +10V C6 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +10V C7 C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>} +10V C8 C[5a](C[5a]C[5,6]S[5a])(C[5a]C[5a]C[6a])(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +10V C9 C[5a](C[5,6]C[5,6]C[5]N[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|N<3>,3|C<3>,5|H<1>} +10V S1 S[5a](C[5a]C[5,6]C[5a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,2|C<4>} +10V C10 C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>} +10V C11 C[5,6](C[5,6]C[5]C[6]H)(C[5a]C[5a]S[5a])(C[5]N[5]HH)(N[6]C[6]H){1|O<1>,2|N<3>,3|C<3>,3|H<1>} +10V C12 C[5,6](C[5,6]C[5a]C[5]N[6])(C[5]N[5]HH)(C[6]N[6]O)(H){1|C<4>,1|S<2>,3|C<3>,3|H<1>} +10V C13 C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6]C)(O){1|C<3>,1|C<4>,2|H<1>,3|N<3>} +10V N1 N[6](C[6]C[5,6]O)(C[6]N[6]N)(CH3){2|C<4>,2|H<1>} +10V C14 C[6](N[6]C[5,6]H)(N[6]C[6]C)(NHH){1|C<3>,1|O<1>,2|C<4>} +10V N2 N[6](C[5,6]C[5,6]C[5a]C[5])(C[6]N[6]N)(H){1|N<3>,1|S<2>,2|C<3>,2|C<4>,3|H<1>} +10V N3 N(C[6]N[6]2)(H)2 +10V C15 C[5](C[5,6]C[5,6]C[5a]N[6])(N[5]C[6a]C[5])(H)2{1|N<2>,1|S<2>,4|C<3>,4|H<1>} +10V C16 C(N[6]C[6]2)(H)3 +10V O1 O(C[6]C[5,6]N[6]) +10V C17 C(C[6a]C[6a]2)(N) +10V N4 N(CC[6a]) +10V C18 C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(H)2{1|N<2>,1|O<1>,2|C<3>,2|H<1>,2|N<3>} +10V N5 N[5](C[6a]C[6a]N[6a])(C[5]C[5,6]HH)2{1|H<1>,1|N<3>,1|O<2>,4|C<3>} +10V C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,1|N<3>} +10V C20 C[6a](C[6a]N[6a]N[5])(C[6a]C[6a]H)(OC){1|C<3>,1|H<1>,2|C<4>} +10V C21 C[6a](C[6a]C[6a]O)(N[6a]C[6a])(N[5]C[5]2){1|C<3>,2|C<4>,6|H<1>} +10V C23 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +10V C24 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|O<2>} +10V C25 C(OC[6a])(H)3 +10V O2 O(C[6a]C[6a]2)(CH3) +10V N6 N[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>} +10V H1 H(C[6a]C[6a]2) +10V H2 H(C[6a]C[6a]2) +10V H3 H(C[6a]C[6a]2) +10V H4 H(C[6a]C[6a]2) +10V H5 H(C[5a]C[5a]2) +10V H6 H(C[5a]C[5a]S[5a]) +10V H7 H(C[5,6]C[5,6]C[5]C[6]) +10V H23 H(N[6]C[5,6]C[6]) +10V H8 H(NC[6]H) +10V H9 H(NC[6]H) +10V H10 H(C[5]C[5,6]N[5]H) +10V H11 H(C[5]C[5,6]N[5]H) +10V H12 H(CN[6]HH) +10V H13 H(CN[6]HH) +10V H14 H(CN[6]HH) +10V H15 H(C[5]C[5,6]N[5]H) +10V H16 H(C[5]C[5,6]N[5]H) +10V H17 H(C[6a]C[6a]2) +10V H18 H(C[6a]C[6a]N[6a]) +10V H19 H(C[6a]C[6a]2) +10V H20 H(CHHO) +10V H21 H(CHHO) +10V H22 H(CHHO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -10V C1 C6 DOUBLE y 1.383 0.0100 1.383 0.0100 -10V C5 C6 SINGLE y 1.393 0.0100 1.393 0.0100 -10V C1 C2 SINGLE y 1.377 0.0100 1.377 0.0100 -10V S1 C10 SINGLE y 1.695 0.0200 1.695 0.0200 -10V C7 C10 DOUBLE y 1.389 0.0200 1.389 0.0200 -10V C9 S1 SINGLE y 1.695 0.0200 1.695 0.0200 -10V C23 N6 DOUBLE y 1.344 0.0100 1.344 0.0100 -10V C23 C24 SINGLE y 1.374 0.0152 1.374 0.0152 -10V C5 C7 SINGLE n 1.473 0.0100 1.473 0.0100 -10V C4 C5 DOUBLE y 1.391 0.0100 1.391 0.0100 -10V C2 C3 DOUBLE y 1.386 0.0100 1.386 0.0100 -10V C7 C8 SINGLE y 1.422 0.0200 1.422 0.0200 -10V C21 N6 SINGLE y 1.351 0.0159 1.351 0.0159 -10V C19 C24 DOUBLE y 1.383 0.0118 1.383 0.0118 -10V C8 C9 DOUBLE y 1.346 0.0179 1.346 0.0179 -10V C9 C11 SINGLE n 1.490 0.0100 1.490 0.0100 -10V C3 C4 SINGLE y 1.392 0.0100 1.392 0.0100 -10V C3 C17 SINGLE n 1.443 0.0100 1.443 0.0100 -10V C11 C15 SINGLE n 1.537 0.0100 1.537 0.0100 -10V C15 N5 SINGLE n 1.464 0.0100 1.464 0.0100 -10V N5 C21 SINGLE n 1.356 0.0100 1.356 0.0100 -10V C20 C21 DOUBLE y 1.422 0.0200 1.422 0.0200 -10V C11 C12 SINGLE n 1.558 0.0129 1.558 0.0129 -10V C11 N2 SINGLE n 1.461 0.0100 1.461 0.0100 -10V C18 N5 SINGLE n 1.464 0.0100 1.464 0.0100 -10V C19 C20 SINGLE y 1.385 0.0100 1.385 0.0100 -10V C17 N4 TRIPLE n 1.149 0.0200 1.149 0.0200 -10V C12 C18 SINGLE n 1.531 0.0175 1.531 0.0175 -10V C12 C13 SINGLE n 1.500 0.0100 1.500 0.0100 -10V C20 O2 SINGLE n 1.368 0.0100 1.368 0.0100 -10V C14 N2 SINGLE n 1.370 0.0200 1.370 0.0200 -10V C13 O1 DOUBLE n 1.222 0.0130 1.222 0.0130 -10V C13 N1 SINGLE n 1.376 0.0151 1.376 0.0151 -10V C25 O2 SINGLE n 1.424 0.0117 1.424 0.0117 -10V N1 C14 SINGLE n 1.361 0.0100 1.361 0.0100 -10V C14 N3 DOUBLE n 1.401 0.0200 1.401 0.0200 -10V N1 C16 SINGLE n 1.476 0.0147 1.476 0.0147 -10V C1 H1 SINGLE n 1.082 0.0130 0.945 0.0124 -10V C2 H2 SINGLE n 1.082 0.0130 0.941 0.0168 -10V C4 H3 SINGLE n 1.082 0.0130 0.932 0.0100 -10V C6 H4 SINGLE n 1.082 0.0130 0.942 0.0125 -10V C8 H5 SINGLE n 1.082 0.0130 0.942 0.0169 -10V C10 H6 SINGLE n 1.082 0.0130 0.942 0.0200 -10V C12 H7 SINGLE n 1.089 0.0100 0.993 0.0100 -10V N2 H23 SINGLE n 1.016 0.0100 0.874 0.0200 -10V N3 H8 SINGLE n 1.016 0.0100 0.879 0.0200 -10V N3 H9 SINGLE n 1.016 0.0100 0.879 0.0200 -10V C15 H10 SINGLE n 1.089 0.0100 0.980 0.0174 -10V C15 H11 SINGLE n 1.089 0.0100 0.980 0.0174 -10V C16 H12 SINGLE n 1.089 0.0100 0.970 0.0158 -10V C16 H13 SINGLE n 1.089 0.0100 0.970 0.0158 -10V C16 H14 SINGLE n 1.089 0.0100 0.970 0.0158 -10V C18 H15 SINGLE n 1.089 0.0100 0.980 0.0174 -10V C18 H16 SINGLE n 1.089 0.0100 0.980 0.0174 -10V C19 H17 SINGLE n 1.082 0.0130 0.953 0.0200 -10V C23 H18 SINGLE n 1.082 0.0130 0.943 0.0178 -10V C24 H19 SINGLE n 1.082 0.0130 0.944 0.0200 -10V C25 H20 SINGLE n 1.089 0.0100 0.971 0.0157 -10V C25 H21 SINGLE n 1.089 0.0100 0.971 0.0157 -10V C25 H22 SINGLE n 1.089 0.0100 0.971 0.0157 +10V C1 C6 DOUBLE y 1.384 0.0100 1.384 0.0100 +10V C5 C6 SINGLE y 1.392 0.0100 1.392 0.0100 +10V C1 C2 SINGLE y 1.382 0.0121 1.382 0.0121 +10V S1 C10 SINGLE y 1.708 0.0114 1.708 0.0114 +10V C7 C10 DOUBLE y 1.373 0.0100 1.373 0.0100 +10V C9 S1 SINGLE y 1.714 0.0182 1.714 0.0182 +10V C23 N6 DOUBLE y 1.343 0.0124 1.343 0.0124 +10V C23 C24 SINGLE y 1.373 0.0197 1.373 0.0197 +10V C5 C7 SINGLE n 1.470 0.0100 1.470 0.0100 +10V C4 C5 DOUBLE y 1.389 0.0100 1.389 0.0100 +10V C2 C3 DOUBLE y 1.390 0.0127 1.390 0.0127 +10V C7 C8 SINGLE y 1.409 0.0200 1.409 0.0200 +10V C21 N6 SINGLE y 1.341 0.0127 1.341 0.0127 +10V C19 C24 DOUBLE y 1.384 0.0116 1.384 0.0116 +10V C8 C9 DOUBLE y 1.348 0.0200 1.348 0.0200 +10V C9 C11 SINGLE n 1.495 0.0116 1.495 0.0116 +10V C3 C4 SINGLE y 1.390 0.0100 1.390 0.0100 +10V C3 C17 SINGLE n 1.443 0.0100 1.443 0.0100 +10V C11 C15 SINGLE n 1.540 0.0100 1.540 0.0100 +10V C15 N5 SINGLE n 1.474 0.0150 1.474 0.0150 +10V N5 C21 SINGLE n 1.347 0.0111 1.347 0.0111 +10V C20 C21 DOUBLE y 1.404 0.0144 1.404 0.0144 +10V C11 C12 SINGLE n 1.559 0.0122 1.559 0.0122 +10V C11 N2 SINGLE n 1.458 0.0169 1.458 0.0169 +10V C18 N5 SINGLE n 1.474 0.0150 1.474 0.0150 +10V C19 C20 SINGLE y 1.387 0.0117 1.387 0.0117 +10V C17 N4 TRIPLE n 1.143 0.0104 1.143 0.0104 +10V C12 C18 SINGLE n 1.532 0.0163 1.532 0.0163 +10V C12 C13 SINGLE n 1.502 0.0100 1.502 0.0100 +10V C20 O2 SINGLE n 1.366 0.0100 1.366 0.0100 +10V C14 N2 SINGLE n 1.336 0.0200 1.336 0.0200 +10V C13 O1 DOUBLE n 1.215 0.0131 1.215 0.0131 +10V C13 N1 SINGLE n 1.377 0.0113 1.377 0.0113 +10V C25 O2 SINGLE n 1.424 0.0142 1.424 0.0142 +10V N1 C14 SINGLE n 1.398 0.0200 1.398 0.0200 +10V C14 N3 DOUBLE n 1.330 0.0197 1.330 0.0197 +10V N1 C16 SINGLE n 1.470 0.0100 1.470 0.0100 +10V C1 H1 SINGLE n 1.085 0.0150 0.948 0.0134 +10V C2 H2 SINGLE n 1.085 0.0150 0.943 0.0163 +10V C4 H3 SINGLE n 1.085 0.0150 0.937 0.0100 +10V C6 H4 SINGLE n 1.085 0.0150 0.942 0.0135 +10V C8 H5 SINGLE n 1.085 0.0150 0.940 0.0147 +10V C10 H6 SINGLE n 1.085 0.0150 0.940 0.0100 +10V C12 H7 SINGLE n 1.092 0.0100 0.987 0.0171 +10V N2 H23 SINGLE n 1.013 0.0120 0.875 0.0200 +10V N3 H8 SINGLE n 1.013 0.0120 0.871 0.0200 +10V N3 H9 SINGLE n 1.013 0.0120 0.871 0.0200 +10V C15 H10 SINGLE n 1.092 0.0100 0.980 0.0188 +10V C15 H11 SINGLE n 1.092 0.0100 0.980 0.0188 +10V C16 H12 SINGLE n 1.092 0.0100 0.971 0.0200 +10V C16 H13 SINGLE n 1.092 0.0100 0.971 0.0200 +10V C16 H14 SINGLE n 1.092 0.0100 0.971 0.0200 +10V C18 H15 SINGLE n 1.092 0.0100 0.980 0.0188 +10V C18 H16 SINGLE n 1.092 0.0100 0.980 0.0188 +10V C19 H17 SINGLE n 1.085 0.0150 0.951 0.0200 +10V C23 H18 SINGLE n 1.085 0.0150 0.943 0.0175 +10V C24 H19 SINGLE n 1.085 0.0150 0.943 0.0199 +10V C25 H20 SINGLE n 1.092 0.0100 0.971 0.0159 +10V C25 H21 SINGLE n 1.092 0.0100 0.971 0.0159 +10V C25 H22 SINGLE n 1.092 0.0100 0.971 0.0159 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -154,109 +216,110 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -10V C6 C1 C2 120.772 1.50 -10V C6 C1 H1 119.559 1.50 -10V C2 C1 H1 119.669 1.50 -10V C1 C2 C3 119.353 1.50 -10V C1 C2 H2 120.083 1.50 -10V C3 C2 H2 120.564 1.50 -10V C2 C3 C4 119.530 1.50 -10V C2 C3 C17 120.310 1.50 -10V C4 C3 C17 120.160 1.50 -10V C5 C4 C3 120.328 1.50 -10V C5 C4 H3 119.752 1.50 -10V C3 C4 H3 119.919 1.50 -10V C6 C5 C7 120.457 1.50 -10V C6 C5 C4 119.087 1.50 -10V C7 C5 C4 120.457 1.50 -10V C1 C6 C5 120.930 1.50 -10V C1 C6 H4 119.635 1.50 -10V C5 C6 H4 119.435 1.50 -10V C10 C7 C5 127.795 2.56 -10V C10 C7 C8 106.833 1.50 -10V C5 C7 C8 125.372 1.62 -10V C7 C8 C9 108.133 2.27 -10V C7 C8 H5 125.359 1.50 -10V C9 C8 H5 126.508 1.50 -10V S1 C9 C8 108.345 3.00 -10V S1 C9 C11 121.632 3.00 -10V C8 C9 C11 130.023 2.40 -10V C10 S1 C9 108.345 3.00 -10V S1 C10 C7 108.345 3.00 -10V S1 C10 H6 122.632 3.00 -10V C7 C10 H6 129.023 3.00 -10V C9 C11 C15 115.058 2.94 -10V C9 C11 C12 115.058 2.94 -10V C9 C11 N2 113.333 2.80 -10V C15 C11 C12 102.638 2.08 -10V C15 C11 N2 111.306 3.00 -10V C12 C11 N2 109.653 2.87 -10V C11 C12 C18 102.638 2.08 -10V C11 C12 C13 112.393 3.00 -10V C11 C12 H7 109.946 2.14 -10V C18 C12 C13 117.066 3.00 -10V C18 C12 H7 108.225 1.50 -10V C13 C12 H7 110.631 1.50 -10V C12 C13 O1 123.546 1.55 -10V C12 C13 N1 116.152 1.83 -10V O1 C13 N1 120.301 1.50 -10V C13 N1 C14 122.258 2.15 -10V C13 N1 C16 117.411 1.50 -10V C14 N1 C16 120.331 1.50 -10V N2 C14 N1 118.400 2.84 -10V N2 C14 N3 119.824 1.58 -10V N1 C14 N3 121.776 1.50 -10V C11 N2 C14 122.140 3.00 -10V C11 N2 H23 118.346 2.73 -10V C14 N2 H23 119.514 1.50 -10V C14 N3 H8 119.948 1.50 -10V C14 N3 H9 119.948 1.50 -10V H8 N3 H9 120.105 1.81 -10V C11 C15 N5 102.804 1.50 -10V C11 C15 H10 110.336 1.62 -10V C11 C15 H11 110.336 1.62 -10V N5 C15 H10 110.877 1.50 -10V N5 C15 H11 110.877 1.50 -10V H10 C15 H11 108.986 1.50 -10V N1 C16 H12 109.481 1.50 -10V N1 C16 H13 109.481 1.50 -10V N1 C16 H14 109.481 1.50 -10V H12 C16 H13 109.428 1.50 -10V H12 C16 H14 109.428 1.50 -10V H13 C16 H14 109.428 1.50 -10V C3 C17 N4 177.968 1.50 -10V N5 C18 C12 102.804 1.50 -10V N5 C18 H15 110.877 1.50 -10V N5 C18 H16 110.877 1.50 -10V C12 C18 H15 111.508 1.50 -10V C12 C18 H16 111.508 1.50 -10V H15 C18 H16 109.039 1.50 -10V C15 N5 C21 123.449 2.19 -10V C15 N5 C18 113.102 1.50 -10V C21 N5 C18 123.449 2.19 -10V C24 C19 C20 119.934 1.50 -10V C24 C19 H17 120.383 1.50 -10V C20 C19 H17 119.682 1.50 -10V C21 C20 C19 119.188 1.50 -10V C21 C20 O2 118.619 2.42 -10V C19 C20 O2 122.193 3.00 -10V N6 C21 N5 117.826 1.50 -10V N6 C21 C20 120.894 1.50 -10V N5 C21 C20 121.280 1.50 -10V N6 C23 C24 123.535 1.50 -10V N6 C23 H18 118.110 1.50 -10V C24 C23 H18 118.356 1.50 -10V C23 C24 C19 119.084 1.50 -10V C23 C24 H19 120.601 1.50 -10V C19 C24 H19 120.316 1.50 -10V O2 C25 H20 109.428 1.50 -10V O2 C25 H21 109.428 1.50 -10V O2 C25 H22 109.428 1.50 -10V H20 C25 H21 109.509 1.50 -10V H20 C25 H22 109.509 1.50 -10V H21 C25 H22 109.509 1.50 -10V C20 O2 C25 117.273 1.50 -10V C23 N6 C21 117.365 1.50 +10V C6 C1 C2 120.550 1.50 +10V C6 C1 H1 119.681 1.50 +10V C2 C1 H1 119.769 1.50 +10V C1 C2 C3 119.128 1.50 +10V C1 C2 H2 120.222 1.50 +10V C3 C2 H2 120.651 1.50 +10V C2 C3 C4 119.459 1.50 +10V C2 C3 C17 120.343 1.50 +10V C4 C3 C17 120.198 1.50 +10V C5 C4 C3 120.999 1.50 +10V C5 C4 H3 119.404 1.50 +10V C3 C4 H3 119.597 1.50 +10V C6 C5 C7 120.522 1.66 +10V C6 C5 C4 118.956 1.50 +10V C7 C5 C4 120.522 1.66 +10V C1 C6 C5 120.909 1.50 +10V C1 C6 H4 119.653 1.50 +10V C5 C6 H4 119.438 1.50 +10V C10 C7 C5 123.808 2.85 +10V C10 C7 C8 110.109 1.50 +10V C5 C7 C8 126.083 3.00 +10V C7 C8 C9 108.098 3.00 +10V C7 C8 H5 125.491 1.74 +10V C9 C8 H5 126.411 2.83 +10V S1 C9 C8 109.724 2.01 +10V S1 C9 C11 122.918 3.00 +10V C8 C9 C11 127.357 3.00 +10V C10 S1 C9 100.336 1.50 +10V S1 C10 C7 111.733 1.50 +10V S1 C10 H6 123.907 2.49 +10V C7 C10 H6 124.361 3.00 +10V C9 C11 C15 114.955 3.00 +10V C9 C11 C12 113.804 1.50 +10V C9 C11 N2 112.904 3.00 +10V C15 C11 C12 102.599 3.00 +10V C15 C11 N2 111.606 3.00 +10V C12 C11 N2 109.947 3.00 +10V C11 C12 C18 102.599 3.00 +10V C11 C12 C13 112.188 3.00 +10V C11 C12 H7 108.541 2.44 +10V C18 C12 C13 115.040 3.00 +10V C18 C12 H7 108.413 1.50 +10V C13 C12 H7 110.338 1.56 +10V C12 C13 O1 122.817 1.80 +10V C12 C13 N1 116.666 3.00 +10V O1 C13 N1 120.517 1.50 +10V C13 N1 C14 121.168 3.00 +10V C13 N1 C16 118.036 1.50 +10V C14 N1 C16 120.796 1.51 +10V N2 C14 N1 118.047 3.00 +10V N2 C14 N3 121.097 1.50 +10V N1 C14 N3 120.856 2.41 +10V C11 N2 C14 122.493 3.00 +10V C11 N2 H23 118.394 3.00 +10V C14 N2 H23 119.113 3.00 +10V C14 N3 H8 119.833 3.00 +10V C14 N3 H9 119.833 3.00 +10V H8 N3 H9 120.335 3.00 +10V C11 C15 N5 102.684 3.00 +10V C11 C15 H10 110.336 2.67 +10V C11 C15 H11 110.336 2.67 +10V N5 C15 H10 110.934 1.50 +10V N5 C15 H11 110.934 1.50 +10V H10 C15 H11 109.021 1.50 +10V N1 C16 H12 109.472 1.50 +10V N1 C16 H13 109.472 1.50 +10V N1 C16 H14 109.472 1.50 +10V H12 C16 H13 109.444 1.72 +10V H12 C16 H14 109.444 1.72 +10V H13 C16 H14 109.444 1.72 +10V C3 C17 N4 180.000 3.00 +10V N5 C18 C12 102.684 3.00 +10V N5 C18 H15 110.934 1.50 +10V N5 C18 H16 110.934 1.50 +10V C12 C18 H15 111.326 1.50 +10V C12 C18 H16 111.326 1.50 +10V H15 C18 H16 109.089 1.50 +10V C15 N5 C21 123.392 3.00 +10V C15 N5 C18 113.216 1.50 +10V C21 N5 C18 123.392 3.00 +10V C24 C19 C20 119.954 1.50 +10V C24 C19 H17 120.421 1.50 +10V C20 C19 H17 119.626 1.50 +10V C21 C20 C19 119.270 1.61 +10V C21 C20 O2 118.354 3.00 +10V C19 C20 O2 122.377 3.00 +10V N6 C21 N5 115.059 1.50 +10V N6 C21 C20 120.832 2.44 +10V N5 C21 C20 124.109 1.50 +10V N6 C23 C24 123.553 1.50 +10V N6 C23 H18 118.078 1.50 +10V C24 C23 H18 118.369 1.50 +10V C23 C24 C19 119.113 1.50 +10V C23 C24 H19 120.566 1.50 +10V C19 C24 H19 120.321 1.50 +10V O2 C25 H20 109.437 1.50 +10V O2 C25 H21 109.437 1.50 +10V O2 C25 H22 109.437 1.50 +10V H20 C25 H21 109.501 1.55 +10V H20 C25 H22 109.501 1.55 +10V H21 C25 H22 109.501 1.55 +10V C20 O2 C25 117.249 1.81 +10V C23 N6 C21 117.279 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -267,41 +330,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -10V const_49 C6 C1 C2 C3 0.000 10.0 2 -10V const_29 C2 C1 C6 C5 0.000 10.0 2 -10V sp3_sp3_4 C9 C11 C12 C18 -60.000 10.0 3 -10V sp2_sp3_26 C14 N2 C11 C9 120.000 10.0 6 -10V sp3_sp3_13 C9 C11 C15 N5 -60.000 10.0 3 -10V sp2_sp3_4 O1 C13 C12 C11 180.000 10.0 6 -10V sp3_sp3_19 C11 C12 C18 N5 -60.000 10.0 3 -10V sp2_sp2_4 O1 C13 N1 C16 0.000 5.0 2 -10V sp2_sp2_8 N3 C14 N1 C16 0.000 5.0 2 -10V sp2_sp3_31 C13 N1 C16 H12 150.000 10.0 6 -10V sp2_sp2_11 N3 C14 N2 C11 180.000 5.0 2 -10V sp2_sp2_23 N2 C14 N3 H8 180.000 5.0 2 -10V sp2_sp3_10 C21 N5 C15 C11 180.000 10.0 6 -10V const_46 C1 C2 C3 C17 180.000 10.0 2 -10V sp2_sp3_13 C15 N5 C18 C12 0.000 10.0 6 -10V sp2_sp2_19 N6 C21 N5 C15 0.000 5.0 2 -10V const_58 C24 C19 C20 O2 180.000 10.0 2 -10V const_13 C20 C19 C24 C23 0.000 10.0 2 -10V const_27 O2 C20 C21 N6 180.000 10.0 2 -10V sp2_sp2_21 C21 C20 O2 C25 180.000 5.0 2 -10V const_24 N5 C21 N6 C23 180.000 10.0 2 -10V const_17 N6 C23 C24 C19 0.000 10.0 2 -10V const_21 C24 C23 N6 C21 0.000 10.0 2 -10V other_tor_1 N4 C17 C3 C2 90.000 10.0 1 -10V const_43 C17 C3 C4 C5 180.000 10.0 2 -10V sp3_sp3_29 H20 C25 O2 C20 -60.000 10.0 3 -10V const_37 C3 C4 C5 C6 0.000 10.0 2 -10V const_35 C7 C5 C6 C1 180.000 10.0 2 -10V sp2_sp2_13 C6 C5 C7 C10 180.000 5.0 2 -10V const_sp2_sp2_2 S1 C10 C7 C5 180.000 5.0 2 -10V const_53 C10 C7 C8 C9 0.000 10.0 2 -10V const_sp2_sp2_9 C7 C8 C9 S1 0.000 5.0 2 -10V sp2_sp3_19 S1 C9 C11 C15 150.000 10.0 6 -10V const_sp2_sp2_7 C8 C9 S1 C10 0.000 5.0 2 -10V const_sp2_sp2_5 C7 C10 S1 C9 0.000 5.0 2 +10V const_0 C6 C1 C2 C3 0.000 0.0 1 +10V const_1 C2 C1 C6 C5 0.000 0.0 1 +10V sp3_sp3_1 C9 C11 C12 C18 -60.000 10.0 3 +10V sp2_sp3_1 C14 N2 C11 C9 120.000 20.0 6 +10V sp3_sp3_2 C9 C11 C15 N5 -60.000 10.0 3 +10V sp2_sp3_2 O1 C13 C12 C11 180.000 20.0 6 +10V sp3_sp3_3 C11 C12 C18 N5 -60.000 10.0 3 +10V sp2_sp2_1 O1 C13 N1 C16 0.000 5.0 1 +10V sp2_sp2_2 N3 C14 N1 C16 0.000 5.0 1 +10V sp2_sp3_3 C13 N1 C16 H12 150.000 20.0 6 +10V sp2_sp2_3 N3 C14 N2 C11 180.000 5.0 1 +10V sp2_sp2_4 N2 C14 N3 H8 180.000 5.0 2 +10V sp2_sp3_4 C21 N5 C15 C11 180.000 20.0 6 +10V const_2 C1 C2 C3 C17 180.000 0.0 1 +10V sp2_sp3_5 C15 N5 C18 C12 0.000 20.0 6 +10V sp2_sp2_5 N6 C21 N5 C15 0.000 5.0 2 +10V const_3 C24 C19 C20 O2 180.000 0.0 1 +10V const_4 C20 C19 C24 C23 0.000 0.0 1 +10V const_5 O2 C20 C21 N6 180.000 0.0 1 +10V sp2_sp2_6 C21 C20 O2 C25 180.000 5.0 2 +10V const_6 N5 C21 N6 C23 180.000 0.0 1 +10V const_7 N6 C23 C24 C19 0.000 0.0 1 +10V const_8 C24 C23 N6 C21 0.000 0.0 1 +10V const_9 C17 C3 C4 C5 180.000 0.0 1 +10V sp2_sp3_6 H20 C25 O2 C20 -60.000 20.0 3 +10V const_10 C3 C4 C5 C6 0.000 0.0 1 +10V const_11 C7 C5 C6 C1 180.000 0.0 1 +10V sp2_sp2_7 C6 C5 C7 C10 180.000 5.0 2 +10V const_12 S1 C10 C7 C5 180.000 0.0 1 +10V const_13 C10 C7 C8 C9 0.000 0.0 1 +10V const_14 C7 C8 C9 S1 0.000 0.0 1 +10V sp2_sp3_7 S1 C9 C11 C15 150.000 20.0 6 +10V const_15 C8 C9 S1 C10 0.000 0.0 1 +10V const_16 C7 C10 S1 C9 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -310,88 +373,125 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -10V chir_1 C11 N2 C9 C15 negative -10V chir_2 C12 C13 C11 C18 negative +10V chir_1 C11 N2 C9 C15 negative +10V chir_2 C12 C13 C11 C18 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -10V plan-1 C1 0.020 -10V plan-1 C17 0.020 -10V plan-1 C2 0.020 -10V plan-1 C3 0.020 -10V plan-1 C4 0.020 -10V plan-1 C5 0.020 -10V plan-1 C6 0.020 -10V plan-1 C7 0.020 -10V plan-1 H1 0.020 -10V plan-1 H2 0.020 -10V plan-1 H3 0.020 -10V plan-1 H4 0.020 -10V plan-2 C10 0.020 -10V plan-2 C11 0.020 -10V plan-2 C5 0.020 -10V plan-2 C7 0.020 -10V plan-2 C8 0.020 -10V plan-2 C9 0.020 -10V plan-2 H5 0.020 -10V plan-2 H6 0.020 -10V plan-2 S1 0.020 -10V plan-3 C19 0.020 -10V plan-3 C20 0.020 -10V plan-3 C21 0.020 -10V plan-3 C23 0.020 -10V plan-3 C24 0.020 -10V plan-3 H17 0.020 -10V plan-3 H18 0.020 -10V plan-3 H19 0.020 -10V plan-3 N5 0.020 -10V plan-3 N6 0.020 -10V plan-3 O2 0.020 -10V plan-4 C12 0.020 -10V plan-4 C13 0.020 -10V plan-4 N1 0.020 -10V plan-4 O1 0.020 -10V plan-5 C13 0.020 -10V plan-5 C14 0.020 -10V plan-5 C16 0.020 -10V plan-5 N1 0.020 -10V plan-6 C14 0.020 -10V plan-6 N1 0.020 -10V plan-6 N2 0.020 -10V plan-6 N3 0.020 -10V plan-7 C11 0.020 -10V plan-7 C14 0.020 -10V plan-7 H23 0.020 -10V plan-7 N2 0.020 -10V plan-8 C14 0.020 -10V plan-8 H8 0.020 -10V plan-8 H9 0.020 -10V plan-8 N3 0.020 -10V plan-9 C15 0.020 -10V plan-9 C18 0.020 -10V plan-9 C21 0.020 -10V plan-9 N5 0.020 +10V plan-1 C1 0.020 +10V plan-1 C17 0.020 +10V plan-1 C2 0.020 +10V plan-1 C3 0.020 +10V plan-1 C4 0.020 +10V plan-1 C5 0.020 +10V plan-1 C6 0.020 +10V plan-1 C7 0.020 +10V plan-1 H1 0.020 +10V plan-1 H2 0.020 +10V plan-1 H3 0.020 +10V plan-1 H4 0.020 +10V plan-2 C10 0.020 +10V plan-2 C11 0.020 +10V plan-2 C5 0.020 +10V plan-2 C7 0.020 +10V plan-2 C8 0.020 +10V plan-2 C9 0.020 +10V plan-2 H5 0.020 +10V plan-2 H6 0.020 +10V plan-2 S1 0.020 +10V plan-3 C19 0.020 +10V plan-3 C20 0.020 +10V plan-3 C21 0.020 +10V plan-3 C23 0.020 +10V plan-3 C24 0.020 +10V plan-3 H17 0.020 +10V plan-3 H18 0.020 +10V plan-3 H19 0.020 +10V plan-3 N5 0.020 +10V plan-3 N6 0.020 +10V plan-3 O2 0.020 +10V plan-4 C12 0.020 +10V plan-4 C13 0.020 +10V plan-4 N1 0.020 +10V plan-4 O1 0.020 +10V plan-5 C13 0.020 +10V plan-5 C14 0.020 +10V plan-5 C16 0.020 +10V plan-5 N1 0.020 +10V plan-6 C14 0.020 +10V plan-6 N1 0.020 +10V plan-6 N2 0.020 +10V plan-6 N3 0.020 +10V plan-7 C11 0.020 +10V plan-7 C14 0.020 +10V plan-7 H23 0.020 +10V plan-7 N2 0.020 +10V plan-8 C14 0.020 +10V plan-8 H8 0.020 +10V plan-8 H9 0.020 +10V plan-8 N3 0.020 +10V plan-9 C15 0.020 +10V plan-9 C18 0.020 +10V plan-9 C21 0.020 +10V plan-9 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +10V ring-1 C1 YES +10V ring-1 C2 YES +10V ring-1 C3 YES +10V ring-1 C4 YES +10V ring-1 C5 YES +10V ring-1 C6 YES +10V ring-2 C7 YES +10V ring-2 C8 YES +10V ring-2 C9 YES +10V ring-2 S1 YES +10V ring-2 C10 YES +10V ring-3 C11 NO +10V ring-3 C12 NO +10V ring-3 C13 NO +10V ring-3 N1 NO +10V ring-3 C14 NO +10V ring-3 N2 NO +10V ring-4 C11 NO +10V ring-4 C12 NO +10V ring-4 C15 NO +10V ring-4 C18 NO +10V ring-4 N5 NO +10V ring-5 C19 YES +10V ring-5 C20 YES +10V ring-5 C21 YES +10V ring-5 C23 YES +10V ring-5 C24 YES +10V ring-5 N6 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -10V SMILES ACDLabs 12.01 O=C4N(C(=[N@H])NC5(c2scc(c1cc(C#N)ccc1)c2)CN(c3ncccc3OC)CC45)C -10V InChI InChI 1.03 InChI=1S/C24H22N6O2S/c1-29-22(31)18-12-30(21-19(32-2)7-4-8-27-21)14-24(18,28-23(29)26)20-10-17(13-33-20)16-6-3-5-15(9-16)11-25/h3-10,13,18H,12,14H2,1-2H3,(H2,26,28)/t18-,24-/m0/s1 -10V InChIKey InChI 1.03 OVZBZLASXPSCEA-UUOWRZLLSA-N -10V SMILES_CANONICAL CACTVS 3.370 COc1cccnc1N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4scc(c4)c5cccc(c5)C#N -10V SMILES CACTVS 3.370 COc1cccnc1N2C[CH]3C(=O)N(C)C(=N)N[C]3(C2)c4scc(c4)c5cccc(c5)C#N -10V SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3c(cccn3)OC)c4cc(cs4)c5cccc(c5)C#N" -10V SMILES "OpenEye OEToolkits" 1.7.6 CN1C(=O)C2CN(CC2(NC1=N)c3cc(cs3)c4cccc(c4)C#N)c5c(cccn5)OC +10V SMILES ACDLabs 12.01 "O=C4N(C(=[N@H])NC5(c2scc(c1cc(C#N)ccc1)c2)CN(c3ncccc3OC)CC45)C" +10V InChI InChI 1.03 "InChI=1S/C24H22N6O2S/c1-29-22(31)18-12-30(21-19(32-2)7-4-8-27-21)14-24(18,28-23(29)26)20-10-17(13-33-20)16-6-3-5-15(9-16)11-25/h3-10,13,18H,12,14H2,1-2H3,(H2,26,28)/t18-,24-/m0/s1" +10V InChIKey InChI 1.03 OVZBZLASXPSCEA-UUOWRZLLSA-N +10V SMILES_CANONICAL CACTVS 3.370 "COc1cccnc1N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4scc(c4)c5cccc(c5)C#N" +10V SMILES CACTVS 3.370 "COc1cccnc1N2C[CH]3C(=O)N(C)C(=N)N[C]3(C2)c4scc(c4)c5cccc(c5)C#N" +10V SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3c(cccn3)OC)c4cc(cs4)c5cccc(c5)C#N" +10V SMILES "OpenEye OEToolkits" 1.7.6 "CN1C(=O)C2CN(CC2(NC1=N)c3cc(cs3)c4cccc(c4)C#N)c5c(cccn5)OC" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -10V acedrg 243 "dictionary generator" -10V acedrg_database 11 "data source" -10V rdkit 2017.03.2 "Chemoinformatics tool" -10V refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +10V acedrg 326 "dictionary generator" +10V acedrg_database 12 "data source" +10V rdkit 2023.03.3 "Chemoinformatics tool" +10V servalcat 0.4.120 'optimization tool' diff --git a/1/10W.cif b/1/10W.cif index 35f891e98..d677dd89f 100644 --- a/1/10W.cif +++ b/1/10W.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,139 +7,199 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -10W 10W 2-fluoro-5-{5-[(2E,4aR,7aR)-2-imino-3-methyl-4-oxo-6-phenyloctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl}benzonitrile NON-POLYMER 53 32 . -# +10W 10W "2-fluoro-5-{5-[(2E,4aR,7aR)-2-imino-3-methyl-4-oxo-6-phenyloctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl}benzonitrile" NON-POLYMER 53 32 . + data_comp_10W -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -10W C1 C CR6 0 21.437 12.377 23.462 -10W N1 N NR6 0 22.009 11.524 24.405 -10W C2 C CR6 0 22.074 10.170 24.212 -10W N2 N NR6 0 21.799 9.649 22.959 -10W N3 N NH2 1 22.437 9.282 25.238 -10W C3 C CH3 0 22.529 12.145 25.653 -10W O1 O O 0 21.468 13.591 23.619 -10W C4 C CH1 0 20.749 11.738 22.289 -10W C5 C CT 0 21.490 10.462 21.780 -10W C6 C CH2 0 20.407 9.780 20.925 -10W N4 N NR5 0 19.131 10.212 21.523 -10W C7 C CH2 0 19.345 11.211 22.583 -10W C8 C CR5 0 22.712 10.823 20.999 -10W C9 C CR15 0 22.820 11.721 19.978 -10W C10 C CR15 0 24.155 11.810 19.464 -10W C11 C CR5 0 25.023 10.964 20.120 -10W S1 S S2 0 24.197 10.116 21.296 -10W C12 C CR6 0 26.456 10.765 19.882 -10W C13 C CR16 0 27.350 10.573 20.937 -10W C14 C CR6 0 28.711 10.394 20.679 -10W C15 C CR6 0 29.179 10.414 19.372 -10W C16 C CR16 0 28.309 10.608 18.324 -10W C17 C CR16 0 26.957 10.786 18.578 -10W C18 C CSP 0 29.620 10.191 21.777 -10W N5 N NSP 0 30.375 10.011 22.625 -10W F1 F F 0 30.501 10.241 19.118 -10W C19 C CR6 0 17.864 9.730 21.124 -10W C20 C CR16 0 17.726 8.997 19.927 -10W C21 C CR16 0 16.476 8.533 19.550 -10W C22 C CR16 0 15.364 8.780 20.332 -10W C23 C CR16 0 15.489 9.497 21.504 -10W C24 C CR16 0 16.723 9.977 21.915 -10W H21 H H 0 21.818 8.782 22.850 -10W H1 H H 0 21.981 9.270 25.990 -10W H2 H H 0 23.119 8.738 25.128 -10W H3 H H 0 22.898 11.470 26.241 -10W H4 H H 0 21.806 12.605 26.108 -10W H5 H H 0 23.224 12.784 25.429 -10W H6 H H 0 20.668 12.393 21.547 -10W H7 H H 0 20.501 8.805 20.961 -10W H8 H H 0 20.471 10.070 19.991 -10W H9 H H 0 18.679 11.928 22.530 -10W H10 H H 0 19.297 10.797 23.469 -10W H11 H H 0 22.101 12.232 19.649 -10W H12 H H 0 24.404 12.382 18.759 -10W H13 H H 0 27.040 10.561 21.816 -10W H14 H H 0 28.631 10.621 17.440 -10W H15 H H 0 26.366 10.918 17.857 -10W H16 H H 0 18.477 8.821 19.382 -10W H17 H H 0 16.385 8.043 18.750 -10W H18 H H 0 14.519 8.458 20.063 -10W H19 H H 0 14.727 9.662 22.034 -10W H20 H H 0 16.793 10.465 22.720 +10W C1 C1 C CR6 0 -1.423 -1.497 2.013 +10W N1 N1 N NH0 0 -1.679 -2.460 1.038 +10W C2 C2 C CR6 0 -1.583 -2.131 -0.383 +10W N2 N2 N NH1 0 -1.121 -0.882 -0.688 +10W N3 N3 N NH2 1 -1.890 -2.978 -1.404 +10W C3 C3 C CH3 0 -2.007 -3.826 1.502 +10W O1 O1 O O 0 -1.275 -1.809 3.182 +10W C4 C4 C CH1 0 -1.373 -0.043 1.628 +10W C5 C5 C CT 0 -0.678 0.173 0.245 +10W C6 C6 C CH2 0 -1.267 1.545 -0.149 +10W N4 N4 N NH0 0 -2.577 1.703 0.510 +10W C7 C7 C CH2 0 -2.749 0.623 1.498 +10W C8 C8 C CR5 0 0.822 0.158 0.335 +10W C9 C9 C CR15 0 1.664 0.943 1.113 +10W C10 C10 C CR15 0 3.044 0.667 0.961 +10W C11 C11 C CR5 0 3.345 -0.322 0.062 +10W S1 S1 S S2 0 1.844 -0.905 -0.569 +10W C12 C12 C CR6 0 4.660 -0.870 -0.337 +10W C13 C13 C CR16 0 4.786 -1.810 -1.360 +10W C14 C14 C CR6 0 6.019 -2.320 -1.738 +10W C15 C15 C CR6 0 7.149 -1.873 -1.079 +10W C16 C16 C CR16 0 7.077 -0.946 -0.070 +10W C17 C17 C CR16 0 5.838 -0.449 0.289 +10W C18 C18 C CSP 0 6.114 -3.292 -2.793 +10W N5 N5 N NSP 0 6.190 -4.065 -3.632 +10W F1 F1 F F 0 8.358 -2.365 -1.441 +10W C19 C19 C CR6 0 -3.494 2.728 0.251 +10W C20 C20 C CR16 0 -4.764 2.740 0.870 +10W C21 C21 C CR16 0 -5.653 3.767 0.604 +10W C22 C22 C CR16 0 -5.321 4.785 -0.252 +10W C23 C23 C CR16 0 -4.090 4.795 -0.860 +10W C24 C24 C CR16 0 -3.170 3.789 -0.622 +10W H21 H21 H H 0 -1.054 -0.686 -1.542 +10W H1 H1 H H 0 -2.196 -3.780 -1.287 +10W H2 H2 H H 0 -1.778 -2.713 -2.227 +10W H3 H3 H H 0 -2.507 -4.297 0.822 +10W H4 H4 H H 0 -2.547 -3.783 2.308 +10W H5 H5 H H 0 -1.186 -4.309 1.689 +10W H6 H6 H H 0 -0.863 0.458 2.310 +10W H7 H7 H H 0 -0.658 2.262 0.127 +10W H8 H8 H H 0 -1.362 1.579 -1.124 +10W H9 H9 H H 0 -3.422 -0.020 1.190 +10W H10 H10 H H 0 -3.037 0.985 2.362 +10W H11 H11 H H 0 1.332 1.604 1.698 +10W H12 H12 H H 0 3.712 1.136 1.433 +10W H13 H13 H H 0 4.018 -2.109 -1.803 +10W H14 H14 H H 0 7.858 -0.652 0.368 +10W H15 H15 H H 0 5.791 0.178 0.976 +10W H16 H16 H H 0 -5.018 2.052 1.459 +10W H17 H17 H H 0 -6.500 3.763 1.019 +10W H18 H18 H H 0 -5.938 5.479 -0.423 +10W H19 H19 H H 0 -3.865 5.498 -1.447 +10W H20 H20 H H 0 -2.333 3.820 -1.052 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +10W C1 C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6]C)(O){1|C<3>,1|C<4>,2|H<1>,3|N<3>} +10W N1 N[6](C[6]C[5,6]O)(C[6]N[6]N)(CH3){2|C<4>,2|H<1>} +10W C2 C[6](N[6]C[5,6]H)(N[6]C[6]C)(NHH){1|C<3>,1|O<1>,2|C<4>} +10W N2 N[6](C[5,6]C[5,6]C[5a]C[5])(C[6]N[6]N)(H){1|N<3>,1|S<2>,2|C<3>,2|C<4>,3|H<1>} +10W N3 N(C[6]N[6]2)(H)2 +10W C3 C(N[6]C[6]2)(H)3 +10W O1 O(C[6]C[5,6]N[6]) +10W C4 C[5,6](C[5,6]C[5a]C[5]N[6])(C[5]N[5]HH)(C[6]N[6]O)(H){1|C<4>,1|S<2>,3|C<3>,3|H<1>} +10W C5 C[5,6](C[5,6]C[5]C[6]H)(C[5a]C[5a]S[5a])(C[5]N[5]HH)(N[6]C[6]H){1|O<1>,2|N<3>,3|C<3>,3|H<1>} +10W C6 C[5](C[5,6]C[5,6]C[5a]N[6])(N[5]C[6a]C[5])(H)2{1|S<2>,4|H<1>,5|C<3>} +10W N4 N[5](C[5]C[5,6]HH)2(C[6a]C[6a]2){1|N<3>,3|H<1>,4|C<3>} +10W C7 C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(H)2{1|O<1>,2|H<1>,2|N<3>,3|C<3>} +10W C8 C[5a](C[5,6]C[5,6]C[5]N[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|N<3>,3|C<3>,5|H<1>} +10W C9 C[5a](C[5a]C[5,6]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|C<4>} +10W C10 C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>} +10W C11 C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>} +10W S1 S[5a](C[5a]C[5,6]C[5a])(C[5a]C[5a]C[6a]){1|N<3>,2|C<3>,2|C<4>,2|H<1>} +10W C12 C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|C<2>,2|H<1>,3|C<3>} +10W C13 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|F<1>,1|H<1>,1|S<2>,2|C<3>} +10W C14 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CN){1|H<1>,2|C<3>} +10W C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|C<3>,2|H<1>} +10W C16 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<2>,2|C<3>} +10W C17 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|F<1>,1|H<1>,1|S<2>,2|C<3>} +10W C18 C(C[6a]C[6a]2)(N) +10W N5 N(CC[6a]) +10W F1 F(C[6a]C[6a]2) +10W C19 C[6a](C[6a]C[6a]H)2(N[5]C[5]2){1|C<3>,2|C<4>,6|H<1>} +10W C20 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(H){1|C<3>,2|C<4>,2|H<1>} +10W C21 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +10W C22 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +10W C23 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +10W C24 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(H){1|C<3>,2|C<4>,2|H<1>} +10W H21 H(N[6]C[5,6]C[6]) +10W H1 H(NC[6]H) +10W H2 H(NC[6]H) +10W H3 H(CN[6]HH) +10W H4 H(CN[6]HH) +10W H5 H(CN[6]HH) +10W H6 H(C[5,6]C[5,6]C[5]C[6]) +10W H7 H(C[5]C[5,6]N[5]H) +10W H8 H(C[5]C[5,6]N[5]H) +10W H9 H(C[5]C[5,6]N[5]H) +10W H10 H(C[5]C[5,6]N[5]H) +10W H11 H(C[5a]C[5a]2) +10W H12 H(C[5a]C[5a]2) +10W H13 H(C[6a]C[6a]2) +10W H14 H(C[6a]C[6a]2) +10W H15 H(C[6a]C[6a]2) +10W H16 H(C[6a]C[6a]2) +10W H17 H(C[6a]C[6a]2) +10W H18 H(C[6a]C[6a]2) +10W H19 H(C[6a]C[6a]2) +10W H20 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -10W C16 C17 DOUBLE y 1.383 0.0100 1.383 0.0100 -10W C15 C16 SINGLE y 1.371 0.0100 1.371 0.0100 -10W C12 C17 SINGLE y 1.392 0.0100 1.392 0.0100 -10W C9 C10 SINGLE y 1.400 0.0176 1.400 0.0176 -10W C10 C11 DOUBLE y 1.363 0.0200 1.363 0.0200 -10W C8 C9 DOUBLE y 1.344 0.0196 1.344 0.0196 -10W C15 F1 SINGLE n 1.357 0.0122 1.357 0.0122 -10W C14 C15 DOUBLE y 1.385 0.0100 1.385 0.0100 -10W C20 C21 DOUBLE y 1.383 0.0100 1.383 0.0100 -10W C21 C22 SINGLE y 1.376 0.0124 1.376 0.0124 -10W C11 C12 SINGLE n 1.464 0.0100 1.464 0.0100 -10W C12 C13 DOUBLE y 1.392 0.0100 1.392 0.0100 -10W C11 S1 SINGLE y 1.695 0.0200 1.695 0.0200 -10W C19 C20 SINGLE y 1.404 0.0100 1.404 0.0100 -10W C22 C23 DOUBLE y 1.376 0.0112 1.376 0.0112 -10W C8 S1 SINGLE y 1.695 0.0200 1.695 0.0200 -10W C5 C8 SINGLE n 1.490 0.0100 1.490 0.0100 -10W C6 N4 SINGLE n 1.470 0.0105 1.470 0.0105 -10W C5 C6 SINGLE n 1.537 0.0100 1.537 0.0100 -10W C13 C14 SINGLE y 1.394 0.0100 1.394 0.0100 -10W C14 C18 SINGLE n 1.440 0.0102 1.440 0.0102 -10W N4 C19 SINGLE n 1.389 0.0175 1.389 0.0175 -10W C19 C24 DOUBLE y 1.404 0.0100 1.404 0.0100 -10W N4 C7 SINGLE n 1.470 0.0105 1.470 0.0105 -10W C4 C5 SINGLE n 1.558 0.0129 1.558 0.0129 -10W N2 C5 SINGLE n 1.461 0.0100 1.461 0.0100 -10W C23 C24 SINGLE y 1.383 0.0100 1.383 0.0100 -10W C4 C7 SINGLE n 1.531 0.0175 1.531 0.0175 -10W C1 C4 SINGLE n 1.500 0.0100 1.500 0.0100 -10W C18 N5 TRIPLE n 1.149 0.0200 1.149 0.0200 -10W C2 N2 SINGLE n 1.370 0.0200 1.370 0.0200 -10W C1 O1 DOUBLE n 1.222 0.0130 1.222 0.0130 -10W C1 N1 SINGLE n 1.376 0.0151 1.376 0.0151 -10W N1 C2 SINGLE n 1.361 0.0100 1.361 0.0100 -10W C2 N3 DOUBLE n 1.401 0.0200 1.401 0.0200 -10W N1 C3 SINGLE n 1.476 0.0147 1.476 0.0147 -10W N2 H21 SINGLE n 1.016 0.0100 0.874 0.0200 -10W N3 H1 SINGLE n 1.016 0.0100 0.879 0.0200 -10W N3 H2 SINGLE n 1.016 0.0100 0.879 0.0200 -10W C3 H3 SINGLE n 1.089 0.0100 0.970 0.0158 -10W C3 H4 SINGLE n 1.089 0.0100 0.970 0.0158 -10W C3 H5 SINGLE n 1.089 0.0100 0.970 0.0158 -10W C4 H6 SINGLE n 1.089 0.0100 0.993 0.0100 -10W C6 H7 SINGLE n 1.089 0.0100 0.980 0.0174 -10W C6 H8 SINGLE n 1.089 0.0100 0.980 0.0174 -10W C7 H9 SINGLE n 1.089 0.0100 0.980 0.0174 -10W C7 H10 SINGLE n 1.089 0.0100 0.980 0.0174 -10W C9 H11 SINGLE n 1.082 0.0130 0.942 0.0153 -10W C10 H12 SINGLE n 1.082 0.0130 0.942 0.0154 -10W C13 H13 SINGLE n 1.082 0.0130 0.932 0.0100 -10W C16 H14 SINGLE n 1.082 0.0130 0.941 0.0159 -10W C17 H15 SINGLE n 1.082 0.0130 0.941 0.0147 -10W C20 H16 SINGLE n 1.082 0.0130 0.945 0.0122 -10W C21 H17 SINGLE n 1.082 0.0130 0.943 0.0172 -10W C22 H18 SINGLE n 1.082 0.0130 0.944 0.0161 -10W C23 H19 SINGLE n 1.082 0.0130 0.943 0.0172 -10W C24 H20 SINGLE n 1.082 0.0130 0.945 0.0122 +10W C16 C17 DOUBLE y 1.383 0.0100 1.383 0.0100 +10W C15 C16 SINGLE y 1.382 0.0181 1.382 0.0181 +10W C12 C17 SINGLE y 1.393 0.0101 1.393 0.0101 +10W C9 C10 SINGLE y 1.390 0.0200 1.390 0.0200 +10W C10 C11 DOUBLE y 1.364 0.0100 1.364 0.0100 +10W C8 C9 DOUBLE y 1.368 0.0200 1.368 0.0200 +10W C15 F1 SINGLE n 1.355 0.0153 1.355 0.0153 +10W C14 C15 DOUBLE y 1.385 0.0100 1.385 0.0100 +10W C20 C21 DOUBLE y 1.384 0.0100 1.384 0.0100 +10W C21 C22 SINGLE y 1.376 0.0151 1.376 0.0151 +10W C11 C12 SINGLE n 1.469 0.0100 1.469 0.0100 +10W C12 C13 DOUBLE y 1.389 0.0100 1.389 0.0100 +10W C11 S1 SINGLE y 1.731 0.0100 1.731 0.0100 +10W C19 C20 SINGLE y 1.404 0.0100 1.404 0.0100 +10W C22 C23 DOUBLE y 1.376 0.0128 1.376 0.0128 +10W C8 S1 SINGLE y 1.733 0.0100 1.733 0.0100 +10W C5 C8 SINGLE n 1.495 0.0116 1.495 0.0116 +10W C6 N4 SINGLE n 1.464 0.0125 1.464 0.0125 +10W C5 C6 SINGLE n 1.540 0.0100 1.540 0.0100 +10W C13 C14 SINGLE y 1.386 0.0100 1.386 0.0100 +10W C14 C18 SINGLE n 1.438 0.0100 1.438 0.0100 +10W N4 C19 SINGLE n 1.379 0.0100 1.379 0.0100 +10W C19 C24 DOUBLE y 1.404 0.0100 1.404 0.0100 +10W N4 C7 SINGLE n 1.464 0.0128 1.464 0.0128 +10W C4 C5 SINGLE n 1.559 0.0122 1.559 0.0122 +10W N2 C5 SINGLE n 1.458 0.0169 1.458 0.0169 +10W C23 C24 SINGLE y 1.384 0.0100 1.384 0.0100 +10W C4 C7 SINGLE n 1.532 0.0163 1.532 0.0163 +10W C1 C4 SINGLE n 1.502 0.0100 1.502 0.0100 +10W C18 N5 TRIPLE n 1.143 0.0104 1.143 0.0104 +10W C2 N2 SINGLE n 1.336 0.0200 1.336 0.0200 +10W C1 O1 DOUBLE n 1.215 0.0131 1.215 0.0131 +10W C1 N1 SINGLE n 1.377 0.0113 1.377 0.0113 +10W N1 C2 SINGLE n 1.398 0.0200 1.398 0.0200 +10W C2 N3 DOUBLE n 1.330 0.0197 1.330 0.0197 +10W N1 C3 SINGLE n 1.470 0.0100 1.470 0.0100 +10W N2 H21 SINGLE n 1.013 0.0120 0.875 0.0200 +10W N3 H1 SINGLE n 1.013 0.0120 0.871 0.0200 +10W N3 H2 SINGLE n 1.013 0.0120 0.871 0.0200 +10W C3 H3 SINGLE n 1.092 0.0100 0.971 0.0200 +10W C3 H4 SINGLE n 1.092 0.0100 0.971 0.0200 +10W C3 H5 SINGLE n 1.092 0.0100 0.971 0.0200 +10W C4 H6 SINGLE n 1.092 0.0100 0.987 0.0171 +10W C6 H7 SINGLE n 1.092 0.0100 0.980 0.0188 +10W C6 H8 SINGLE n 1.092 0.0100 0.980 0.0188 +10W C7 H9 SINGLE n 1.092 0.0100 0.980 0.0188 +10W C7 H10 SINGLE n 1.092 0.0100 0.980 0.0188 +10W C9 H11 SINGLE n 1.085 0.0150 0.943 0.0157 +10W C10 H12 SINGLE n 1.085 0.0150 0.943 0.0100 +10W C13 H13 SINGLE n 1.085 0.0150 0.937 0.0100 +10W C16 H14 SINGLE n 1.085 0.0150 0.942 0.0164 +10W C17 H15 SINGLE n 1.085 0.0150 0.932 0.0100 +10W C20 H16 SINGLE n 1.085 0.0150 0.942 0.0115 +10W C21 H17 SINGLE n 1.085 0.0150 0.943 0.0182 +10W C22 H18 SINGLE n 1.085 0.0150 0.944 0.0170 +10W C23 H19 SINGLE n 1.085 0.0150 0.943 0.0182 +10W C24 H20 SINGLE n 1.085 0.0150 0.942 0.0115 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -148,104 +207,105 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -10W C4 C1 O1 123.546 1.55 -10W C4 C1 N1 116.152 1.83 -10W O1 C1 N1 120.301 1.50 -10W C1 N1 C2 122.258 2.15 -10W C1 N1 C3 117.411 1.50 -10W C2 N1 C3 120.331 1.50 -10W N2 C2 N1 118.400 2.84 -10W N2 C2 N3 119.824 1.58 -10W N1 C2 N3 121.776 1.50 -10W C5 N2 C2 122.140 3.00 -10W C5 N2 H21 118.346 2.73 -10W C2 N2 H21 119.514 1.50 -10W C2 N3 H1 119.948 1.50 -10W C2 N3 H2 119.948 1.50 -10W H1 N3 H2 120.105 1.81 -10W N1 C3 H3 109.481 1.50 -10W N1 C3 H4 109.481 1.50 -10W N1 C3 H5 109.481 1.50 -10W H3 C3 H4 109.428 1.50 -10W H3 C3 H5 109.428 1.50 -10W H4 C3 H5 109.428 1.50 -10W C5 C4 C7 102.638 2.08 -10W C5 C4 C1 112.393 3.00 -10W C5 C4 H6 109.946 2.14 -10W C7 C4 C1 117.066 3.00 -10W C7 C4 H6 108.225 1.50 -10W C1 C4 H6 110.631 1.50 -10W C8 C5 C6 115.058 2.94 -10W C8 C5 C4 115.058 2.94 -10W C8 C5 N2 113.333 2.80 -10W C6 C5 C4 102.638 2.08 -10W C6 C5 N2 111.306 3.00 -10W C4 C5 N2 109.653 2.87 -10W N4 C6 C5 102.804 1.50 -10W N4 C6 H7 111.070 1.50 -10W N4 C6 H8 111.070 1.50 -10W C5 C6 H7 110.336 1.62 -10W C5 C6 H8 110.336 1.62 -10W H7 C6 H8 108.986 1.50 -10W C6 N4 C19 124.066 2.27 -10W C6 N4 C7 111.869 1.50 -10W C19 N4 C7 124.066 2.27 -10W N4 C7 C4 102.804 1.50 -10W N4 C7 H9 111.027 1.50 -10W N4 C7 H10 111.027 1.50 -10W C4 C7 H9 111.508 1.50 -10W C4 C7 H10 111.508 1.50 -10W H9 C7 H10 109.039 1.50 -10W C9 C8 S1 108.301 3.00 -10W C9 C8 C5 130.045 2.40 -10W S1 C8 C5 121.654 3.00 -10W C10 C9 C8 107.624 1.50 -10W C10 C9 H11 126.030 1.50 -10W C8 C9 H11 126.346 1.50 -10W C9 C10 C11 107.474 1.50 -10W C9 C10 H12 125.879 1.50 -10W C11 C10 H12 126.647 1.50 -10W C10 C11 C12 131.107 2.36 -10W C10 C11 S1 108.301 3.00 -10W C12 C11 S1 120.592 3.00 -10W C11 S1 C8 108.301 3.00 -10W C17 C12 C11 120.423 1.61 -10W C17 C12 C13 119.154 1.50 -10W C11 C12 C13 120.423 1.61 -10W C12 C13 C14 120.395 1.50 -10W C12 C13 H13 119.719 1.50 -10W C14 C13 H13 119.886 1.50 -10W C15 C14 C13 120.259 1.50 -10W C15 C14 C18 120.196 1.50 -10W C13 C14 C18 119.545 1.50 -10W C16 C15 F1 119.617 1.50 -10W C16 C15 C14 120.330 1.50 -10W F1 C15 C14 120.053 1.50 -10W C17 C16 C15 119.054 1.50 -10W C17 C16 H14 120.518 1.50 -10W C15 C16 H14 120.428 1.50 -10W C16 C17 C12 120.808 1.50 -10W C16 C17 H15 119.537 1.50 -10W C12 C17 H15 119.654 1.50 -10W C14 C18 N5 177.968 1.50 -10W C20 C19 N4 119.765 1.50 -10W C20 C19 C24 120.469 1.50 -10W N4 C19 C24 119.765 1.50 -10W C21 C20 C19 119.319 1.50 -10W C21 C20 H16 120.425 1.50 -10W C19 C20 H16 120.256 1.50 -10W C20 C21 C22 120.492 1.50 -10W C20 C21 H17 119.604 1.50 -10W C22 C21 H17 119.904 1.50 -10W C21 C22 C23 119.908 1.50 -10W C21 C22 H18 120.046 1.50 -10W C23 C22 H18 120.046 1.50 -10W C22 C23 C24 120.492 1.50 -10W C22 C23 H19 119.904 1.50 -10W C24 C23 H19 119.604 1.50 -10W C19 C24 C23 119.319 1.50 -10W C19 C24 H20 120.256 1.50 -10W C23 C24 H20 120.425 1.50 +10W C4 C1 O1 122.817 1.80 +10W C4 C1 N1 116.666 3.00 +10W O1 C1 N1 120.517 1.50 +10W C1 N1 C2 121.168 3.00 +10W C1 N1 C3 118.036 1.50 +10W C2 N1 C3 120.796 1.51 +10W N2 C2 N1 118.047 3.00 +10W N2 C2 N3 121.097 1.50 +10W N1 C2 N3 120.856 2.41 +10W C5 N2 C2 122.493 3.00 +10W C5 N2 H21 118.394 3.00 +10W C2 N2 H21 119.113 3.00 +10W C2 N3 H1 119.833 3.00 +10W C2 N3 H2 119.833 3.00 +10W H1 N3 H2 120.335 3.00 +10W N1 C3 H3 109.472 1.50 +10W N1 C3 H4 109.472 1.50 +10W N1 C3 H5 109.472 1.50 +10W H3 C3 H4 109.444 1.72 +10W H3 C3 H5 109.444 1.72 +10W H4 C3 H5 109.444 1.72 +10W C5 C4 C7 102.599 3.00 +10W C5 C4 C1 112.188 3.00 +10W C5 C4 H6 108.541 2.44 +10W C7 C4 C1 115.040 3.00 +10W C7 C4 H6 108.413 1.50 +10W C1 C4 H6 110.338 1.56 +10W C8 C5 C6 114.955 3.00 +10W C8 C5 C4 113.804 1.50 +10W C8 C5 N2 112.904 3.00 +10W C6 C5 C4 102.599 3.00 +10W C6 C5 N2 111.606 3.00 +10W C4 C5 N2 109.947 3.00 +10W N4 C6 C5 102.684 3.00 +10W N4 C6 H7 111.135 1.50 +10W N4 C6 H8 111.135 1.50 +10W C5 C6 H7 110.336 2.67 +10W C5 C6 H8 110.336 2.67 +10W H7 C6 H8 109.021 1.50 +10W C6 N4 C19 124.250 2.69 +10W C6 N4 C7 111.499 1.50 +10W C19 N4 C7 124.250 2.69 +10W N4 C7 C4 102.684 3.00 +10W N4 C7 H9 111.038 1.50 +10W N4 C7 H10 111.038 1.50 +10W C4 C7 H9 111.326 1.50 +10W C4 C7 H10 111.326 1.50 +10W H9 C7 H10 109.089 1.50 +10W C9 C8 S1 109.607 2.01 +10W C9 C8 C5 127.416 3.00 +10W S1 C8 C5 122.977 3.00 +10W C10 C9 C8 108.342 3.00 +10W C10 C9 H11 125.705 2.30 +10W C8 C9 H11 125.952 2.83 +10W C9 C10 C11 112.035 2.10 +10W C9 C10 H12 125.198 2.30 +10W C11 C10 H12 122.767 1.92 +10W C10 C11 C12 129.029 1.50 +10W C10 C11 S1 109.772 1.50 +10W C12 C11 S1 121.200 2.16 +10W C11 S1 C8 100.244 1.50 +10W C17 C12 C11 121.207 1.50 +10W C17 C12 C13 117.529 1.50 +10W C11 C12 C13 121.264 2.14 +10W C12 C13 C14 121.077 1.50 +10W C12 C13 H13 119.103 1.50 +10W C14 C13 H13 119.826 1.50 +10W C15 C14 C13 118.566 1.50 +10W C15 C14 C18 120.942 1.50 +10W C13 C14 C18 120.492 1.50 +10W C16 C15 F1 118.896 1.50 +10W C16 C15 C14 122.505 1.50 +10W F1 C15 C14 118.599 1.50 +10W C17 C16 C15 118.994 1.50 +10W C17 C16 H14 120.552 1.50 +10W C15 C16 H14 120.454 1.50 +10W C16 C17 C12 121.323 1.50 +10W C16 C17 H15 119.356 1.50 +10W C12 C17 H15 119.321 1.50 +10W C14 C18 N5 180.000 3.00 +10W C20 C19 N4 119.771 1.50 +10W C20 C19 C24 120.458 1.50 +10W N4 C19 C24 119.771 1.50 +10W C21 C20 C19 119.306 1.50 +10W C21 C20 H16 120.426 1.50 +10W C19 C20 H16 120.267 1.50 +10W C20 C21 C22 120.514 1.50 +10W C20 C21 H17 119.586 1.50 +10W C22 C21 H17 119.899 1.50 +10W C21 C22 C23 119.902 1.50 +10W C21 C22 H18 120.049 1.50 +10W C23 C22 H18 120.049 1.50 +10W C22 C23 C24 120.514 1.50 +10W C22 C23 H19 119.899 1.50 +10W C24 C23 H19 119.586 1.50 +10W C19 C24 C23 119.306 1.50 +10W C19 C24 H20 120.267 1.50 +10W C23 C24 H20 120.426 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -256,39 +316,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -10W sp2_sp2_20 O1 C1 N1 C3 0.000 5.0 2 -10W sp2_sp3_4 O1 C1 C4 C5 180.000 10.0 6 -10W sp2_sp3_19 C6 N4 C7 C4 0.000 10.0 6 -10W sp2_sp2_13 C20 C19 N4 C6 180.000 5.0 2 -10W const_sp2_sp2_1 S1 C8 C9 C10 0.000 5.0 2 -10W const_59 C9 C8 S1 C11 0.000 10.0 2 -10W const_sp2_sp2_5 C11 C10 C9 C8 0.000 5.0 2 -10W const_10 C9 C10 C11 C12 180.000 10.0 2 -10W const_13 C10 C11 S1 C8 0.000 10.0 2 -10W sp2_sp2_9 C10 C11 C12 C17 180.000 5.0 2 -10W const_55 C17 C12 C13 C14 0.000 10.0 2 -10W const_17 C11 C12 C17 C16 180.000 10.0 2 -10W const_32 C12 C13 C14 C18 180.000 10.0 2 -10W const_30 C18 C14 C15 F1 0.000 10.0 2 -10W other_tor_1 N5 C18 C14 C15 90.000 10.0 1 -10W sp2_sp2_8 N3 C2 N1 C3 0.000 5.0 2 -10W sp2_sp3_31 C1 N1 C3 H3 150.000 10.0 6 -10W const_25 F1 C15 C16 C17 180.000 10.0 2 -10W const_19 C15 C16 C17 C12 0.000 10.0 2 -10W const_37 N4 C19 C20 C21 180.000 10.0 2 -10W const_61 C20 C19 C24 C23 0.000 10.0 2 -10W const_39 C19 C20 C21 C22 0.000 10.0 2 -10W const_43 C20 C21 C22 C23 0.000 10.0 2 -10W const_47 C21 C22 C23 C24 0.000 10.0 2 -10W sp2_sp2_3 N3 C2 N2 C5 180.000 5.0 2 -10W sp2_sp2_21 N2 C2 N3 H1 180.000 5.0 2 -10W const_51 C22 C23 C24 C19 0.000 10.0 2 -10W sp2_sp3_8 C2 N2 C5 C8 120.000 10.0 6 -10W sp3_sp3_19 C5 C4 C7 N4 180.000 10.0 3 -10W sp3_sp3_2 C7 C4 C5 C8 60.000 10.0 3 -10W sp2_sp3_25 C9 C8 C5 C6 150.000 10.0 6 -10W sp3_sp3_13 C8 C5 C6 N4 180.000 10.0 3 -10W sp2_sp3_16 C19 N4 C6 C5 180.000 10.0 6 +10W sp2_sp2_1 O1 C1 N1 C3 0.000 5.0 1 +10W sp2_sp3_1 O1 C1 C4 C5 180.000 20.0 6 +10W sp2_sp3_2 C6 N4 C7 C4 0.000 20.0 6 +10W sp2_sp2_2 C20 C19 N4 C6 180.000 5.0 2 +10W const_0 S1 C8 C9 C10 0.000 0.0 1 +10W const_1 C9 C8 S1 C11 0.000 0.0 1 +10W const_2 C11 C10 C9 C8 0.000 0.0 1 +10W const_3 C9 C10 C11 C12 180.000 0.0 1 +10W const_4 C10 C11 S1 C8 0.000 0.0 1 +10W sp2_sp2_3 C10 C11 C12 C17 180.000 5.0 2 +10W const_5 C17 C12 C13 C14 0.000 0.0 1 +10W const_6 C11 C12 C17 C16 180.000 0.0 1 +10W const_7 C12 C13 C14 C18 180.000 0.0 1 +10W const_8 C18 C14 C15 F1 0.000 0.0 1 +10W sp2_sp2_4 N3 C2 N1 C3 0.000 5.0 1 +10W sp2_sp3_3 C1 N1 C3 H3 150.000 20.0 6 +10W const_9 F1 C15 C16 C17 180.000 0.0 1 +10W const_10 C15 C16 C17 C12 0.000 0.0 1 +10W const_11 N4 C19 C20 C21 180.000 0.0 1 +10W const_12 C20 C19 C24 C23 0.000 0.0 1 +10W const_13 C19 C20 C21 C22 0.000 0.0 1 +10W const_14 C20 C21 C22 C23 0.000 0.0 1 +10W const_15 C21 C22 C23 C24 0.000 0.0 1 +10W sp2_sp2_5 N3 C2 N2 C5 180.000 5.0 1 +10W sp2_sp2_6 N2 C2 N3 H1 180.000 5.0 2 +10W const_16 C22 C23 C24 C19 0.000 0.0 1 +10W sp2_sp3_4 C2 N2 C5 C8 120.000 20.0 6 +10W sp3_sp3_1 C5 C4 C7 N4 180.000 10.0 3 +10W sp3_sp3_2 C7 C4 C5 C8 60.000 10.0 3 +10W sp2_sp3_5 C9 C8 C5 C6 150.000 20.0 6 +10W sp3_sp3_3 C8 C5 C6 N4 180.000 10.0 3 +10W sp2_sp3_6 C19 N4 C6 C5 180.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -297,89 +357,126 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -10W chir_1 C4 C1 C5 C7 negative -10W chir_2 C5 N2 C8 C6 negative +10W chir_1 C4 C1 C5 C7 negative +10W chir_2 C5 N2 C8 C6 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -10W plan-1 C10 0.020 -10W plan-1 C11 0.020 -10W plan-1 C12 0.020 -10W plan-1 C5 0.020 -10W plan-1 C8 0.020 -10W plan-1 C9 0.020 -10W plan-1 H11 0.020 -10W plan-1 H12 0.020 -10W plan-1 S1 0.020 -10W plan-2 C11 0.020 -10W plan-2 C12 0.020 -10W plan-2 C13 0.020 -10W plan-2 C14 0.020 -10W plan-2 C15 0.020 -10W plan-2 C16 0.020 -10W plan-2 C17 0.020 -10W plan-2 C18 0.020 -10W plan-2 F1 0.020 -10W plan-2 H13 0.020 -10W plan-2 H14 0.020 -10W plan-2 H15 0.020 -10W plan-3 C19 0.020 -10W plan-3 C20 0.020 -10W plan-3 C21 0.020 -10W plan-3 C22 0.020 -10W plan-3 C23 0.020 -10W plan-3 C24 0.020 -10W plan-3 H16 0.020 -10W plan-3 H17 0.020 -10W plan-3 H18 0.020 -10W plan-3 H19 0.020 -10W plan-3 H20 0.020 -10W plan-3 N4 0.020 -10W plan-4 C1 0.020 -10W plan-4 C4 0.020 -10W plan-4 N1 0.020 -10W plan-4 O1 0.020 -10W plan-5 C1 0.020 -10W plan-5 C2 0.020 -10W plan-5 C3 0.020 -10W plan-5 N1 0.020 -10W plan-6 C2 0.020 -10W plan-6 N1 0.020 -10W plan-6 N2 0.020 -10W plan-6 N3 0.020 -10W plan-7 C2 0.020 -10W plan-7 C5 0.020 -10W plan-7 H21 0.020 -10W plan-7 N2 0.020 -10W plan-8 C2 0.020 -10W plan-8 H1 0.020 -10W plan-8 H2 0.020 -10W plan-8 N3 0.020 -10W plan-9 C19 0.020 -10W plan-9 C6 0.020 -10W plan-9 C7 0.020 -10W plan-9 N4 0.020 +10W plan-1 C10 0.020 +10W plan-1 C11 0.020 +10W plan-1 C12 0.020 +10W plan-1 C5 0.020 +10W plan-1 C8 0.020 +10W plan-1 C9 0.020 +10W plan-1 H11 0.020 +10W plan-1 H12 0.020 +10W plan-1 S1 0.020 +10W plan-2 C11 0.020 +10W plan-2 C12 0.020 +10W plan-2 C13 0.020 +10W plan-2 C14 0.020 +10W plan-2 C15 0.020 +10W plan-2 C16 0.020 +10W plan-2 C17 0.020 +10W plan-2 C18 0.020 +10W plan-2 F1 0.020 +10W plan-2 H13 0.020 +10W plan-2 H14 0.020 +10W plan-2 H15 0.020 +10W plan-3 C19 0.020 +10W plan-3 C20 0.020 +10W plan-3 C21 0.020 +10W plan-3 C22 0.020 +10W plan-3 C23 0.020 +10W plan-3 C24 0.020 +10W plan-3 H16 0.020 +10W plan-3 H17 0.020 +10W plan-3 H18 0.020 +10W plan-3 H19 0.020 +10W plan-3 H20 0.020 +10W plan-3 N4 0.020 +10W plan-4 C1 0.020 +10W plan-4 C4 0.020 +10W plan-4 N1 0.020 +10W plan-4 O1 0.020 +10W plan-5 C1 0.020 +10W plan-5 C2 0.020 +10W plan-5 C3 0.020 +10W plan-5 N1 0.020 +10W plan-6 C2 0.020 +10W plan-6 N1 0.020 +10W plan-6 N2 0.020 +10W plan-6 N3 0.020 +10W plan-7 C2 0.020 +10W plan-7 C5 0.020 +10W plan-7 H21 0.020 +10W plan-7 N2 0.020 +10W plan-8 C2 0.020 +10W plan-8 H1 0.020 +10W plan-8 H2 0.020 +10W plan-8 N3 0.020 +10W plan-9 C19 0.020 +10W plan-9 C6 0.020 +10W plan-9 C7 0.020 +10W plan-9 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +10W ring-1 C1 NO +10W ring-1 N1 NO +10W ring-1 C2 NO +10W ring-1 N2 NO +10W ring-1 C4 NO +10W ring-1 C5 NO +10W ring-2 C4 NO +10W ring-2 C5 NO +10W ring-2 C6 NO +10W ring-2 N4 NO +10W ring-2 C7 NO +10W ring-3 C8 YES +10W ring-3 C9 YES +10W ring-3 C10 YES +10W ring-3 C11 YES +10W ring-3 S1 YES +10W ring-4 C12 YES +10W ring-4 C13 YES +10W ring-4 C14 YES +10W ring-4 C15 YES +10W ring-4 C16 YES +10W ring-4 C17 YES +10W ring-5 C19 YES +10W ring-5 C20 YES +10W ring-5 C21 YES +10W ring-5 C22 YES +10W ring-5 C23 YES +10W ring-5 C24 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -10W SMILES ACDLabs 12.01 Fc5ccc(c1sc(cc1)C42NC(=[N@H])N(C(=O)C2CN(c3ccccc3)C4)C)cc5C#N -10W InChI InChI 1.03 InChI=1S/C24H20FN5OS/c1-29-22(31)18-13-30(17-5-3-2-4-6-17)14-24(18,28-23(29)27)21-10-9-20(32-21)15-7-8-19(25)16(11-15)12-26/h2-11,18H,13-14H2,1H3,(H2,27,28)/t18-,24-/m0/s1 -10W InChIKey InChI 1.03 DWVJKKOFIHHAKC-UUOWRZLLSA-N -10W SMILES_CANONICAL CACTVS 3.370 CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c3ccccc3)c4sc(cc4)c5ccc(F)c(c5)C#N -10W SMILES CACTVS 3.370 CN1C(=N)N[C]2(CN(C[CH]2C1=O)c3ccccc3)c4sc(cc4)c5ccc(F)c(c5)C#N -10W SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3ccccc3)c4ccc(s4)c5ccc(c(c5)C#N)F" -10W SMILES "OpenEye OEToolkits" 1.7.6 CN1C(=O)C2CN(CC2(NC1=N)c3ccc(s3)c4ccc(c(c4)C#N)F)c5ccccc5 +10W SMILES ACDLabs 12.01 "Fc5ccc(c1sc(cc1)C42NC(=[N@H])N(C(=O)C2CN(c3ccccc3)C4)C)cc5C#N" +10W InChI InChI 1.03 "InChI=1S/C24H20FN5OS/c1-29-22(31)18-13-30(17-5-3-2-4-6-17)14-24(18,28-23(29)27)21-10-9-20(32-21)15-7-8-19(25)16(11-15)12-26/h2-11,18H,13-14H2,1H3,(H2,27,28)/t18-,24-/m0/s1" +10W InChIKey InChI 1.03 DWVJKKOFIHHAKC-UUOWRZLLSA-N +10W SMILES_CANONICAL CACTVS 3.370 "CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c3ccccc3)c4sc(cc4)c5ccc(F)c(c5)C#N" +10W SMILES CACTVS 3.370 "CN1C(=N)N[C]2(CN(C[CH]2C1=O)c3ccccc3)c4sc(cc4)c5ccc(F)c(c5)C#N" +10W SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3ccccc3)c4ccc(s4)c5ccc(c(c5)C#N)F" +10W SMILES "OpenEye OEToolkits" 1.7.6 "CN1C(=O)C2CN(CC2(NC1=N)c3ccc(s3)c4ccc(c(c4)C#N)F)c5ccccc5" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -10W acedrg 243 "dictionary generator" -10W acedrg_database 11 "data source" -10W rdkit 2017.03.2 "Chemoinformatics tool" -10W refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +10W acedrg 326 "dictionary generator" +10W acedrg_database 12 "data source" +10W rdkit 2023.03.3 "Chemoinformatics tool" +10W servalcat 0.4.120 'optimization tool' diff --git a/1/11F.cif b/1/11F.cif index c08d37ef6..0c8ffc125 100644 --- a/1/11F.cif +++ b/1/11F.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,129 +7,185 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -11F 11F 5-[(3S)-3-(2-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine NON-POLYMER 49 27 . -# +11F 11F "5-[(3S)-3-(2-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine" NON-POLYMER 49 27 . + data_comp_11F -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -11F C1K C CR16 0 -34.186 -11.769 46.961 -11F C1I C CR16 0 -34.978 -11.535 48.078 -11F C1H C CR16 0 -34.983 -12.433 49.126 -11F C1J C CR16 0 -34.197 -13.567 49.061 -11F C1L C CR16 0 -33.404 -13.804 47.945 -11F C1V C CR6 0 -33.386 -12.909 46.874 -11F C1Z C CR6 0 -32.537 -13.161 45.681 -11F C1Y C CR6 0 -33.065 -13.490 44.415 -11F C1O C CR16 0 -32.215 -13.717 43.330 -11F O1R O O2 0 -34.432 -13.574 44.328 -11F C1A C CH3 0 -35.107 -12.636 43.495 -11F C1N C CR16 0 -31.152 -13.070 45.801 -11F C1M C CR16 0 -30.309 -13.295 44.722 -11F C1W C CR6 0 -30.831 -13.616 43.471 -11F C2A C CH1 0 -29.908 -13.869 42.282 -11F C1C C CH3 0 -29.163 -15.181 42.400 -11F C1G C CSP 0 -28.937 -12.782 42.068 -11F C1F C CSP 0 -28.148 -11.884 42.000 -11F C5 C CR6 0 -27.106 -10.890 41.951 -11F C6 C CR6 0 -26.769 -10.161 43.086 -11F C1B C CH3 0 -27.451 -10.350 44.407 -11F N1 N NRD6 0 -25.793 -9.238 43.027 -11F C2 C CR6 0 -25.153 -9.041 41.848 -11F N1D N NH2 0 -24.189 -8.120 41.813 -11F N3 N NRD6 0 -25.420 -9.705 40.706 -11F C4 C CR6 0 -26.389 -10.633 40.734 -11F N1E N NH2 0 -26.652 -11.293 39.594 -11F H1K H H 0 -34.190 -11.149 46.248 -11F H1I H H 0 -35.514 -10.760 48.120 -11F H1H H H 0 -35.521 -12.273 49.885 -11F H1J H H 0 -34.198 -14.182 49.776 -11F H1L H H 0 -32.870 -14.582 47.909 -11F H1O H H 0 -32.587 -13.936 42.489 -11F H1A H H 0 -34.825 -12.760 42.574 -11F H1AA H H 0 -34.892 -11.734 43.782 -11F H1AB H H 0 -36.066 -12.777 43.562 -11F H1N H H 0 -30.770 -12.846 46.658 -11F H1M H H 0 -29.376 -13.226 44.836 -11F H2A H H 0 -30.473 -13.902 41.465 -11F H1C H H 0 -28.614 -15.173 43.203 -11F H1CA H H 0 -28.594 -15.303 41.620 -11F H1CB H H 0 -29.801 -15.914 42.453 -11F H1B H H 0 -27.066 -9.748 45.065 -11F H1BA H H 0 -27.335 -11.267 44.703 -11F H1BB H H 0 -28.398 -10.160 44.312 -11F HN1D H H 0 -24.173 -7.529 41.165 -11F HN1A H H 0 -23.573 -8.109 42.437 -11F HN1E H H 0 -26.886 -10.847 38.875 -11F HN1B H H 0 -26.587 -12.167 39.570 +11F C1K C1K C CR16 0 -4.544 -1.846 0.593 +11F C1I C1I C CR16 0 -5.756 -2.489 0.796 +11F C1H C1H C CR16 0 -6.919 -1.767 0.883 +11F C1J C1J C CR16 0 -6.877 -0.400 0.785 +11F C1L C1L C CR16 0 -5.669 0.251 0.591 +11F C1V C1V C CR6 0 -4.461 -0.451 0.533 +11F C1Z C1Z C CR6 0 -3.168 0.266 0.293 +11F C1Y C1Y C CR6 0 -2.146 -0.205 -0.567 +11F C1O C1O C CR16 0 -0.961 0.532 -0.707 +11F O1R O1R O O 0 -2.484 -1.320 -1.342 +11F C1A C1A C CH3 0 -1.519 -2.051 -2.110 +11F C1N C1N C CR16 0 -2.871 1.379 1.088 +11F C1M C1M C CR16 0 -1.686 2.078 0.962 +11F C1W C1W C CR6 0 -0.709 1.665 0.067 +11F C2A C2A C CH1 0 0.598 2.443 -0.061 +11F C1C C1C C CH3 0 0.698 3.270 -1.348 +11F C1G C1G C CSP 0 1.791 1.587 0.071 +11F C1F C1F C CSP 0 2.755 0.893 0.182 +11F C5 C5 C CR6 0 3.911 0.050 0.318 +11F C6 C6 C CR6 0 5.173 0.616 0.511 +11F C1B C1B C CH3 0 5.408 2.099 0.592 +11F N1 N1 N N20 0 6.255 -0.166 0.639 +11F C2 C2 C CR6 0 6.070 -1.503 0.571 +11F N1D N1D N NH2 0 7.166 -2.284 0.700 +11F N3 N3 N N20 0 4.897 -2.134 0.387 +11F C4 C4 C CR6 0 3.801 -1.373 0.257 +11F N1E N1E N NH2 0 2.636 -2.017 0.074 +11F H1K H1K H H 0 -3.754 -2.361 0.558 +11F H1I H1I H H 0 -5.781 -3.430 0.863 +11F H1H H1H H H 0 -7.744 -2.208 1.010 +11F H1J H1J H H 0 -7.674 0.101 0.844 +11F H1L H1L H H 0 -5.661 1.194 0.530 +11F H1O H1O H H 0 -0.304 0.245 -1.320 +11F H1A H1A H H 0 -1.192 -1.496 -2.837 +11F H1AA H1AA H H 0 -1.936 -2.848 -2.476 +11F H1AB H1AB H H 0 -0.777 -2.309 -1.539 +11F H1N H1N H H 0 -3.530 1.695 1.719 +11F H1M H1M H H 0 -1.538 2.842 1.495 +11F H2A H2A H H 0 0.654 3.073 0.702 +11F H1C H1C H H 0 1.491 3.832 -1.313 +11F H1CA H1CA H H 0 -0.092 3.831 -1.436 +11F H1CB H1CB H H 0 0.758 2.673 -2.114 +11F H1B H1B H H 0 6.334 2.273 0.825 +11F H1BA H1BA H H 0 4.837 2.482 1.275 +11F H1BB H1BB H H 0 5.207 2.506 -0.264 +11F HN1D HN1D H H 0 7.095 -3.159 0.662 +11F HN1A HN1A H H 0 7.956 -1.921 0.822 +11F HN1E HN1E H H 0 2.623 -2.893 0.044 +11F HN1B HN1B H H 0 1.881 -1.586 -0.017 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +11F C1K C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +11F C1I C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +11F C1H C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +11F C1J C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +11F C1L C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +11F C1V C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|O<2>,3|C<3>,3|H<1>} +11F C1Z C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]O){3|C<3>,4|H<1>} +11F C1Y C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OC){1|C<4>,1|H<1>,3|C<3>} +11F C1O C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +11F O1R O(C[6a]C[6a]2)(CH3) +11F C1A C(OC[6a])(H)3 +11F C1N C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|O<2>,3|C<3>} +11F C1M C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +11F C1W C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,1|H<1>,1|O<2>} +11F C2A C(C[6a]C[6a]2)(CH3)(CC)(H) +11F C1C C(CC[6a]CH)(H)3 +11F C1G C(CC[6a]CH)(CC[6a]) +11F C1F C(C[6a]C[6a]2)(CC) +11F C5 C[6a](C[6a]N[6a]C)(C[6a]N[6a]N)(CC){1|C<3>} +11F C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CH3){1|N<2>,2|N<3>} +11F C1B C(C[6a]C[6a]N[6a])(H)3 +11F N1 N[6a](C[6a]C[6a]C)(C[6a]N[6a]N){1|C<2>,1|C<3>} +11F C2 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|C<4>,1|N<3>} +11F N1D N(C[6a]N[6a]2)(H)2 +11F N3 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +11F C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<4>,1|N<2>,1|N<3>} +11F N1E N(C[6a]C[6a]N[6a])(H)2 +11F H1K H(C[6a]C[6a]2) +11F H1I H(C[6a]C[6a]2) +11F H1H H(C[6a]C[6a]2) +11F H1J H(C[6a]C[6a]2) +11F H1L H(C[6a]C[6a]2) +11F H1O H(C[6a]C[6a]2) +11F H1A H(CHHO) +11F H1AA H(CHHO) +11F H1AB H(CHHO) +11F H1N H(C[6a]C[6a]2) +11F H1M H(C[6a]C[6a]2) +11F H2A H(CC[6a]CC) +11F H1C H(CCHH) +11F H1CA H(CCHH) +11F H1CB H(CCHH) +11F H1B H(CC[6a]HH) +11F H1BA H(CC[6a]HH) +11F H1BB H(CC[6a]HH) +11F HN1D H(NC[6a]H) +11F HN1A H(NC[6a]H) +11F HN1E H(NC[6a]H) +11F HN1B H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -11F C1K C1V DOUBLE y 1.392 0.0100 1.392 0.0100 -11F C1K C1I SINGLE y 1.386 0.0100 1.386 0.0100 -11F C1I C1H DOUBLE y 1.376 0.0124 1.376 0.0124 -11F C1H C1J SINGLE y 1.376 0.0124 1.376 0.0124 -11F C1J C1L DOUBLE y 1.386 0.0100 1.386 0.0100 -11F C1L C1V SINGLE y 1.392 0.0100 1.392 0.0100 -11F C1V C1Z SINGLE n 1.484 0.0100 1.484 0.0100 -11F C1Z C1Y DOUBLE y 1.402 0.0128 1.402 0.0128 -11F C1Z C1N SINGLE y 1.391 0.0100 1.391 0.0100 -11F C1Y C1O SINGLE y 1.393 0.0100 1.393 0.0100 -11F C1Y O1R SINGLE n 1.368 0.0181 1.368 0.0181 -11F C1O C1W DOUBLE y 1.390 0.0100 1.390 0.0100 -11F O1R C1A SINGLE n 1.424 0.0117 1.424 0.0117 -11F C1N C1M DOUBLE y 1.385 0.0100 1.385 0.0100 -11F C1M C1W SINGLE y 1.388 0.0100 1.388 0.0100 -11F C1W C2A SINGLE n 1.523 0.0100 1.523 0.0100 -11F C2A C1G SINGLE n 1.472 0.0100 1.472 0.0100 -11F C2A C1C SINGLE n 1.514 0.0110 1.514 0.0110 -11F C1G C1F TRIPLE n 1.195 0.0100 1.195 0.0100 -11F C1F C5 SINGLE n 1.439 0.0120 1.439 0.0120 -11F C5 C4 SINGLE y 1.433 0.0100 1.433 0.0100 -11F C5 C6 DOUBLE y 1.376 0.0200 1.376 0.0200 -11F C6 N1 SINGLE y 1.339 0.0100 1.339 0.0100 -11F C6 C1B SINGLE n 1.497 0.0100 1.497 0.0100 -11F N1 C2 DOUBLE y 1.350 0.0100 1.350 0.0100 -11F C2 N3 SINGLE y 1.342 0.0100 1.342 0.0100 -11F C2 N1D SINGLE n 1.334 0.0100 1.334 0.0100 -11F N3 C4 DOUBLE y 1.339 0.0100 1.339 0.0100 -11F C4 N1E SINGLE n 1.343 0.0100 1.343 0.0100 -11F C1K H1K SINGLE n 1.082 0.0130 0.945 0.0170 -11F C1I H1I SINGLE n 1.082 0.0130 0.943 0.0180 -11F C1H H1H SINGLE n 1.082 0.0130 0.944 0.0161 -11F C1J H1J SINGLE n 1.082 0.0130 0.943 0.0180 -11F C1L H1L SINGLE n 1.082 0.0130 0.945 0.0170 -11F C1O H1O SINGLE n 1.082 0.0130 0.945 0.0164 -11F C1A H1A SINGLE n 1.089 0.0100 0.971 0.0157 -11F C1A H1AA SINGLE n 1.089 0.0100 0.971 0.0157 -11F C1A H1AB SINGLE n 1.089 0.0100 0.971 0.0157 -11F C1N H1N SINGLE n 1.082 0.0130 0.964 0.0200 -11F C1M H1M SINGLE n 1.082 0.0130 0.943 0.0173 -11F C2A H2A SINGLE n 1.089 0.0100 0.994 0.0200 -11F C1C H1C SINGLE n 1.089 0.0100 0.973 0.0148 -11F C1C H1CA SINGLE n 1.089 0.0100 0.973 0.0148 -11F C1C H1CB SINGLE n 1.089 0.0100 0.973 0.0148 -11F C1B H1B SINGLE n 1.089 0.0100 0.971 0.0138 -11F C1B H1BA SINGLE n 1.089 0.0100 0.971 0.0138 -11F C1B H1BB SINGLE n 1.089 0.0100 0.971 0.0138 -11F N1D HN1D SINGLE n 1.016 0.0100 0.877 0.0200 -11F N1D HN1A SINGLE n 1.016 0.0100 0.877 0.0200 -11F N1E HN1E SINGLE n 1.016 0.0100 0.877 0.0200 -11F N1E HN1B SINGLE n 1.016 0.0100 0.877 0.0200 +11F C1K C1V DOUBLE y 1.393 0.0106 1.393 0.0106 +11F C1K C1I SINGLE y 1.386 0.0100 1.386 0.0100 +11F C1I C1H DOUBLE y 1.376 0.0151 1.376 0.0151 +11F C1H C1J SINGLE y 1.376 0.0151 1.376 0.0151 +11F C1J C1L DOUBLE y 1.386 0.0100 1.386 0.0100 +11F C1L C1V SINGLE y 1.393 0.0106 1.393 0.0106 +11F C1V C1Z SINGLE n 1.485 0.0100 1.485 0.0100 +11F C1Z C1Y DOUBLE y 1.401 0.0121 1.401 0.0121 +11F C1Z C1N SINGLE y 1.396 0.0100 1.396 0.0100 +11F C1Y C1O SINGLE y 1.391 0.0107 1.391 0.0107 +11F C1Y O1R SINGLE n 1.369 0.0176 1.369 0.0176 +11F C1O C1W DOUBLE y 1.392 0.0100 1.392 0.0100 +11F O1R C1A SINGLE n 1.424 0.0142 1.424 0.0142 +11F C1N C1M DOUBLE y 1.385 0.0100 1.385 0.0100 +11F C1M C1W SINGLE y 1.390 0.0100 1.390 0.0100 +11F C1W C2A SINGLE n 1.521 0.0100 1.521 0.0100 +11F C2A C1G SINGLE n 1.473 0.0100 1.473 0.0100 +11F C2A C1C SINGLE n 1.531 0.0110 1.531 0.0110 +11F C1G C1F TRIPLE n 1.193 0.0100 1.193 0.0100 +11F C1F C5 SINGLE n 1.437 0.0100 1.437 0.0100 +11F C5 C4 SINGLE y 1.426 0.0115 1.426 0.0115 +11F C5 C6 DOUBLE y 1.397 0.0112 1.397 0.0112 +11F C6 N1 SINGLE y 1.341 0.0100 1.341 0.0100 +11F C6 C1B SINGLE n 1.502 0.0100 1.502 0.0100 +11F N1 C2 DOUBLE y 1.350 0.0100 1.350 0.0100 +11F C2 N3 SINGLE y 1.343 0.0100 1.343 0.0100 +11F C2 N1D SINGLE n 1.350 0.0100 1.350 0.0100 +11F N3 C4 DOUBLE y 1.340 0.0100 1.340 0.0100 +11F C4 N1E SINGLE n 1.340 0.0100 1.340 0.0100 +11F C1K H1K SINGLE n 1.085 0.0150 0.945 0.0176 +11F C1I H1I SINGLE n 1.085 0.0150 0.943 0.0175 +11F C1H H1H SINGLE n 1.085 0.0150 0.944 0.0170 +11F C1J H1J SINGLE n 1.085 0.0150 0.943 0.0175 +11F C1L H1L SINGLE n 1.085 0.0150 0.945 0.0176 +11F C1O H1O SINGLE n 1.085 0.0150 0.945 0.0144 +11F C1A H1A SINGLE n 1.092 0.0100 0.971 0.0159 +11F C1A H1AA SINGLE n 1.092 0.0100 0.971 0.0159 +11F C1A H1AB SINGLE n 1.092 0.0100 0.971 0.0159 +11F C1N H1N SINGLE n 1.085 0.0150 0.966 0.0200 +11F C1M H1M SINGLE n 1.085 0.0150 0.944 0.0143 +11F C2A H2A SINGLE n 1.092 0.0100 0.990 0.0200 +11F C1C H1C SINGLE n 1.092 0.0100 0.973 0.0153 +11F C1C H1CA SINGLE n 1.092 0.0100 0.973 0.0153 +11F C1C H1CB SINGLE n 1.092 0.0100 0.973 0.0153 +11F C1B H1B SINGLE n 1.092 0.0100 0.969 0.0191 +11F C1B H1BA SINGLE n 1.092 0.0100 0.969 0.0191 +11F C1B H1BB SINGLE n 1.092 0.0100 0.969 0.0191 +11F N1D HN1D SINGLE n 1.013 0.0120 0.877 0.0200 +11F N1D HN1A SINGLE n 1.013 0.0120 0.877 0.0200 +11F N1E HN1E SINGLE n 1.013 0.0120 0.875 0.0200 +11F N1E HN1B SINGLE n 1.013 0.0120 0.875 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -138,89 +193,90 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -11F C1V C1K C1I 120.887 1.50 -11F C1V C1K H1K 119.477 1.50 -11F C1I C1K H1K 119.636 1.50 -11F C1K C1I C1H 120.251 1.50 -11F C1K C1I H1I 119.823 1.50 -11F C1H C1I H1I 119.926 1.50 -11F C1I C1H C1J 119.915 1.50 -11F C1I C1H H1H 120.043 1.50 -11F C1J C1H H1H 120.043 1.50 -11F C1H C1J C1L 120.251 1.50 -11F C1H C1J H1J 119.926 1.50 -11F C1L C1J H1J 119.823 1.50 -11F C1J C1L C1V 120.887 1.50 -11F C1J C1L H1L 119.636 1.50 -11F C1V C1L H1L 119.477 1.50 -11F C1K C1V C1L 117.808 1.50 -11F C1K C1V C1Z 121.096 1.50 -11F C1L C1V C1Z 121.096 1.50 -11F C1V C1Z C1Y 122.383 1.50 -11F C1V C1Z C1N 119.495 1.50 -11F C1Y C1Z C1N 118.123 1.50 -11F C1Z C1Y C1O 120.566 1.50 -11F C1Z C1Y O1R 115.923 1.50 -11F C1O C1Y O1R 123.510 1.50 -11F C1Y C1O C1W 120.291 1.50 -11F C1Y C1O H1O 119.694 1.50 -11F C1W C1O H1O 120.016 1.50 -11F C1Y O1R C1A 117.665 1.50 -11F O1R C1A H1A 109.428 1.50 -11F O1R C1A H1AA 109.428 1.50 -11F O1R C1A H1AB 109.428 1.50 -11F H1A C1A H1AA 109.509 1.50 -11F H1A C1A H1AB 109.509 1.50 -11F H1AA C1A H1AB 109.509 1.50 -11F C1Z C1N C1M 121.918 1.50 -11F C1Z C1N H1N 118.878 1.50 -11F C1M C1N H1N 119.204 1.50 -11F C1N C1M C1W 120.583 1.50 -11F C1N C1M H1M 119.748 1.50 -11F C1W C1M H1M 119.670 1.50 -11F C1O C1W C1M 118.520 1.50 -11F C1O C1W C2A 120.740 1.50 -11F C1M C1W C2A 120.740 1.50 -11F C1W C2A C1G 112.145 2.00 -11F C1W C2A C1C 112.933 2.00 -11F C1W C2A H2A 107.683 1.50 -11F C1G C2A C1C 110.326 2.62 -11F C1G C2A H2A 106.629 1.50 -11F C1C C2A H2A 108.681 1.50 -11F C2A C1C H1C 109.528 1.50 -11F C2A C1C H1CA 109.528 1.50 -11F C2A C1C H1CB 109.528 1.50 -11F H1C C1C H1CA 109.411 1.50 -11F H1C C1C H1CB 109.411 1.50 -11F H1CA C1C H1CB 109.411 1.50 -11F C2A C1G C1F 180.000 3.00 -11F C1G C1F C5 176.822 1.59 -11F C1F C5 C4 120.054 1.50 -11F C1F C5 C6 120.054 1.50 -11F C4 C5 C6 119.892 1.50 -11F C5 C6 N1 120.348 1.50 -11F C5 C6 C1B 122.500 2.46 -11F N1 C6 C1B 117.152 1.50 -11F C6 C1B H1B 109.472 1.50 -11F C6 C1B H1BA 109.472 1.50 -11F C6 C1B H1BB 109.472 1.50 -11F H1B C1B H1BA 109.339 1.66 -11F H1B C1B H1BB 109.339 1.66 -11F H1BA C1B H1BB 109.339 1.66 -11F C6 N1 C2 117.291 1.50 -11F N1 C2 N3 124.155 1.50 -11F N1 C2 N1D 118.051 1.50 -11F N3 C2 N1D 117.794 1.50 -11F C2 N1D HN1D 119.826 1.50 -11F C2 N1D HN1A 119.826 1.50 -11F HN1D N1D HN1A 120.348 1.96 -11F C2 N3 C4 117.338 1.50 -11F C5 C4 N3 120.975 1.50 -11F C5 C4 N1E 121.629 1.50 -11F N3 C4 N1E 117.395 1.55 -11F C4 N1E HN1E 119.860 1.50 -11F C4 N1E HN1B 119.860 1.50 -11F HN1E N1E HN1B 120.280 1.85 +11F C1V C1K C1I 120.853 1.50 +11F C1V C1K H1K 119.500 1.50 +11F C1I C1K H1K 119.647 1.50 +11F C1K C1I C1H 120.265 1.50 +11F C1K C1I H1I 119.807 1.50 +11F C1H C1I H1I 119.929 1.50 +11F C1I C1H C1J 119.917 1.50 +11F C1I C1H H1H 120.041 1.50 +11F C1J C1H H1H 120.041 1.50 +11F C1H C1J C1L 120.265 1.50 +11F C1H C1J H1J 119.929 1.50 +11F C1L C1J H1J 119.807 1.50 +11F C1J C1L C1V 120.853 1.50 +11F C1J C1L H1L 119.647 1.50 +11F C1V C1L H1L 119.500 1.50 +11F C1K C1V C1L 117.847 1.50 +11F C1K C1V C1Z 121.076 1.50 +11F C1L C1V C1Z 121.076 1.50 +11F C1V C1Z C1Y 122.269 1.50 +11F C1V C1Z C1N 119.394 1.50 +11F C1Y C1Z C1N 118.337 1.50 +11F C1Z C1Y C1O 120.319 1.50 +11F C1Z C1Y O1R 116.335 1.50 +11F C1O C1Y O1R 123.346 1.63 +11F C1Y C1O C1W 120.250 1.50 +11F C1Y C1O H1O 119.578 1.50 +11F C1W C1O H1O 120.172 1.50 +11F C1Y O1R C1A 117.758 1.50 +11F O1R C1A H1A 109.437 1.50 +11F O1R C1A H1AA 109.437 1.50 +11F O1R C1A H1AB 109.437 1.50 +11F H1A C1A H1AA 109.501 1.55 +11F H1A C1A H1AB 109.501 1.55 +11F H1AA C1A H1AB 109.501 1.55 +11F C1Z C1N C1M 121.628 1.50 +11F C1Z C1N H1N 119.070 1.50 +11F C1M C1N H1N 119.302 1.50 +11F C1N C1M C1W 120.906 1.50 +11F C1N C1M H1M 119.583 1.50 +11F C1W C1M H1M 119.511 1.50 +11F C1O C1W C1M 118.560 1.50 +11F C1O C1W C2A 120.720 1.87 +11F C1M C1W C2A 120.720 1.87 +11F C1W C2A C1G 111.872 2.00 +11F C1W C2A C1C 112.514 3.00 +11F C1W C2A H2A 107.612 2.01 +11F C1G C2A C1C 110.534 3.00 +11F C1G C2A H2A 107.505 3.00 +11F C1C C2A H2A 108.549 2.04 +11F C2A C1C H1C 109.481 1.50 +11F C2A C1C H1CA 109.481 1.50 +11F C2A C1C H1CB 109.481 1.50 +11F H1C C1C H1CA 109.394 1.50 +11F H1C C1C H1CB 109.394 1.50 +11F H1CA C1C H1CB 109.394 1.50 +11F C2A C1G C1F 180.000 3.00 +11F C1G C1F C5 180.000 3.00 +11F C1F C5 C4 120.298 1.50 +11F C1F C5 C6 120.153 2.34 +11F C4 C5 C6 119.549 2.35 +11F C5 C6 N1 120.490 1.50 +11F C5 C6 C1B 123.230 1.50 +11F N1 C6 C1B 116.280 1.50 +11F C6 C1B H1B 109.472 1.50 +11F C6 C1B H1BA 109.472 1.50 +11F C6 C1B H1BB 109.472 1.50 +11F H1B C1B H1BA 109.327 3.00 +11F H1B C1B H1BB 109.327 3.00 +11F H1BA C1B H1BB 109.327 3.00 +11F C6 N1 C2 116.811 1.50 +11F N1 C2 N3 125.941 1.50 +11F N1 C2 N1D 117.248 1.50 +11F N3 C2 N1D 116.812 1.50 +11F C2 N1D HN1D 119.879 3.00 +11F C2 N1D HN1A 119.879 3.00 +11F HN1D N1D HN1A 120.242 3.00 +11F C2 N3 C4 116.740 1.50 +11F C5 C4 N3 120.470 1.50 +11F C5 C4 N1E 122.435 1.50 +11F N3 C4 N1E 117.095 1.50 +11F C4 N1E HN1E 119.897 3.00 +11F C4 N1E HN1B 119.897 3.00 +11F HN1E N1E HN1B 120.206 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -231,34 +287,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -11F const_53 C1H C1I C1K C1V 0.000 10.0 2 -11F const_sp2_sp2_1 C1I C1K C1V C1L 0.000 5.0 2 -11F const_37 C1W C1M C1N C1Z 0.000 10.0 2 -11F const_34 C1N C1M C1W C2A 180.000 10.0 2 -11F sp2_sp3_1 C1O C1W C2A C1G 150.000 10.0 6 -11F sp3_sp3_6 H1C C1C C2A C1G -60.000 10.0 3 -11F other_tor_1 C5 C1F C1G C2A 180.000 10.0 1 -11F other_tor_2 C1G C1F C5 C4 90.000 10.0 1 -11F const_64 C1F C5 C6 C1B 0.000 10.0 2 -11F const_44 N1E C4 C5 C1F 0.000 10.0 2 -11F sp2_sp3_7 C5 C6 C1B H1B 150.000 10.0 6 -11F const_52 C1B C6 N1 C2 180.000 10.0 2 -11F const_17 C1J C1H C1I C1K 0.000 10.0 2 -11F const_50 N1D C2 N1 C6 180.000 10.0 2 -11F sp2_sp2_7 N1 C2 N1D HN1D 180.000 5.0 2 -11F const_48 N1D C2 N3 C4 180.000 10.0 2 -11F const_46 N1E C4 N3 C2 180.000 10.0 2 -11F sp2_sp2_11 C5 C4 N1E HN1E 180.000 5.0 2 -11F const_13 C1I C1H C1J C1L 0.000 10.0 2 -11F const_sp2_sp2_9 C1H C1J C1L C1V 0.000 5.0 2 -11F const_sp2_sp2_5 C1J C1L C1V C1K 0.000 5.0 2 -11F sp2_sp2_1 C1K C1V C1Z C1Y 180.000 5.0 2 -11F const_58 C1M C1N C1Z C1V 180.000 10.0 2 -11F const_24 O1R C1Y C1Z C1V 0.000 10.0 2 -11F const_26 C1W C1O C1Y O1R 180.000 10.0 2 -11F sp2_sp2_5 C1Z C1Y O1R C1A 180.000 5.0 2 -11F const_30 C1Y C1O C1W C2A 180.000 10.0 2 -11F sp3_sp3_2 H1A C1A O1R C1Y -60.000 10.0 3 +11F const_0 C1H C1I C1K C1V 0.000 0.0 1 +11F const_1 C1I C1K C1V C1L 0.000 0.0 1 +11F const_2 C1W C1M C1N C1Z 0.000 0.0 1 +11F const_3 C1N C1M C1W C2A 180.000 0.0 1 +11F sp2_sp3_1 C1O C1W C2A C1G 150.000 20.0 6 +11F sp3_sp3_1 H1C C1C C2A C1G -60.000 10.0 3 +11F const_4 C1F C5 C6 C1B 0.000 0.0 1 +11F const_5 N1E C4 C5 C1F 0.000 0.0 1 +11F sp2_sp3_2 C5 C6 C1B H1B 150.000 20.0 6 +11F const_6 C1B C6 N1 C2 180.000 0.0 1 +11F const_7 C1J C1H C1I C1K 0.000 0.0 1 +11F const_8 N1D C2 N1 C6 180.000 0.0 1 +11F sp2_sp2_1 N1 C2 N1D HN1D 180.000 5.0 2 +11F const_9 N1D C2 N3 C4 180.000 0.0 1 +11F const_10 N1E C4 N3 C2 180.000 0.0 1 +11F sp2_sp2_2 C5 C4 N1E HN1E 180.000 5.0 2 +11F const_11 C1I C1H C1J C1L 0.000 0.0 1 +11F const_12 C1H C1J C1L C1V 0.000 0.0 1 +11F const_13 C1J C1L C1V C1K 0.000 0.0 1 +11F sp2_sp2_3 C1K C1V C1Z C1Y 180.000 5.0 2 +11F const_14 C1M C1N C1Z C1V 180.000 0.0 1 +11F const_15 O1R C1Y C1Z C1V 0.000 0.0 1 +11F const_16 C1W C1O C1Y O1R 180.000 0.0 1 +11F sp2_sp2_4 C1Z C1Y O1R C1A 180.000 5.0 2 +11F const_17 C1Y C1O C1W C2A 180.000 0.0 1 +11F sp2_sp3_3 H1A C1A O1R C1Y -60.000 20.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -267,73 +322,100 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -11F chir_1 C2A C1G C1W C1C positive +11F chir_1 C2A C1G C1W C1C positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -11F plan-1 C1H 0.020 -11F plan-1 C1I 0.020 -11F plan-1 C1J 0.020 -11F plan-1 C1K 0.020 -11F plan-1 C1L 0.020 -11F plan-1 C1V 0.020 -11F plan-1 C1Z 0.020 -11F plan-1 H1H 0.020 -11F plan-1 H1I 0.020 -11F plan-1 H1J 0.020 -11F plan-1 H1K 0.020 -11F plan-1 H1L 0.020 -11F plan-2 C1M 0.020 -11F plan-2 C1N 0.020 -11F plan-2 C1O 0.020 -11F plan-2 C1V 0.020 -11F plan-2 C1W 0.020 -11F plan-2 C1Y 0.020 -11F plan-2 C1Z 0.020 -11F plan-2 C2A 0.020 -11F plan-2 H1M 0.020 -11F plan-2 H1N 0.020 -11F plan-2 H1O 0.020 -11F plan-2 O1R 0.020 -11F plan-3 C1B 0.020 -11F plan-3 C1F 0.020 -11F plan-3 C2 0.020 -11F plan-3 C4 0.020 -11F plan-3 C5 0.020 -11F plan-3 C6 0.020 -11F plan-3 N1 0.020 -11F plan-3 N1D 0.020 -11F plan-3 N1E 0.020 -11F plan-3 N3 0.020 -11F plan-4 C2 0.020 -11F plan-4 HN1A 0.020 -11F plan-4 HN1D 0.020 -11F plan-4 N1D 0.020 -11F plan-5 C4 0.020 -11F plan-5 HN1B 0.020 -11F plan-5 HN1E 0.020 -11F plan-5 N1E 0.020 +11F plan-1 C1H 0.020 +11F plan-1 C1I 0.020 +11F plan-1 C1J 0.020 +11F plan-1 C1K 0.020 +11F plan-1 C1L 0.020 +11F plan-1 C1V 0.020 +11F plan-1 C1Z 0.020 +11F plan-1 H1H 0.020 +11F plan-1 H1I 0.020 +11F plan-1 H1J 0.020 +11F plan-1 H1K 0.020 +11F plan-1 H1L 0.020 +11F plan-2 C1M 0.020 +11F plan-2 C1N 0.020 +11F plan-2 C1O 0.020 +11F plan-2 C1V 0.020 +11F plan-2 C1W 0.020 +11F plan-2 C1Y 0.020 +11F plan-2 C1Z 0.020 +11F plan-2 C2A 0.020 +11F plan-2 H1M 0.020 +11F plan-2 H1N 0.020 +11F plan-2 H1O 0.020 +11F plan-2 O1R 0.020 +11F plan-3 C1B 0.020 +11F plan-3 C1F 0.020 +11F plan-3 C2 0.020 +11F plan-3 C4 0.020 +11F plan-3 C5 0.020 +11F plan-3 C6 0.020 +11F plan-3 N1 0.020 +11F plan-3 N1D 0.020 +11F plan-3 N1E 0.020 +11F plan-3 N3 0.020 +11F plan-4 C2 0.020 +11F plan-4 HN1A 0.020 +11F plan-4 HN1D 0.020 +11F plan-4 N1D 0.020 +11F plan-5 C4 0.020 +11F plan-5 HN1B 0.020 +11F plan-5 HN1E 0.020 +11F plan-5 N1E 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +11F ring-1 C1K YES +11F ring-1 C1I YES +11F ring-1 C1H YES +11F ring-1 C1J YES +11F ring-1 C1L YES +11F ring-1 C1V YES +11F ring-2 C1Z YES +11F ring-2 C1Y YES +11F ring-2 C1O YES +11F ring-2 C1N YES +11F ring-2 C1M YES +11F ring-2 C1W YES +11F ring-3 C5 YES +11F ring-3 C6 YES +11F ring-3 N1 YES +11F ring-3 C2 YES +11F ring-3 N3 YES +11F ring-3 C4 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -11F SMILES ACDLabs 10.04 C(#CC(c2ccc(c1ccccc1)c(OC)c2)C)c3c(nc(nc3C)N)N -11F SMILES_CANONICAL CACTVS 3.341 COc1cc(ccc1c2ccccc2)[C@H](C)C#Cc3c(C)nc(N)nc3N -11F SMILES CACTVS 3.341 COc1cc(ccc1c2ccccc2)[CH](C)C#Cc3c(C)nc(N)nc3N -11F SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(c(nc(n1)N)N)C#C[C@@H](C)c2ccc(c(c2)OC)c3ccccc3 -11F SMILES "OpenEye OEToolkits" 1.5.0 Cc1c(c(nc(n1)N)N)C#CC(C)c2ccc(c(c2)OC)c3ccccc3 -11F InChI InChI 1.03 InChI=1S/C22H22N4O/c1-14(9-11-18-15(2)25-22(24)26-21(18)23)17-10-12-19(20(13-17)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)/t14-/m1/s1 -11F InChIKey InChI 1.03 YYCPXVRHQUEVAW-CQSZACIVSA-N +11F SMILES ACDLabs 10.04 "C(#CC(c2ccc(c1ccccc1)c(OC)c2)C)c3c(nc(nc3C)N)N" +11F SMILES_CANONICAL CACTVS 3.341 "COc1cc(ccc1c2ccccc2)[C@H](C)C#Cc3c(C)nc(N)nc3N" +11F SMILES CACTVS 3.341 "COc1cc(ccc1c2ccccc2)[CH](C)C#Cc3c(C)nc(N)nc3N" +11F SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c(nc(n1)N)N)C#C[C@@H](C)c2ccc(c(c2)OC)c3ccccc3" +11F SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c(nc(n1)N)N)C#CC(C)c2ccc(c(c2)OC)c3ccccc3" +11F InChI InChI 1.03 "InChI=1S/C22H22N4O/c1-14(9-11-18-15(2)25-22(24)26-21(18)23)17-10-12-19(20(13-17)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)/t14-/m1/s1" +11F InChIKey InChI 1.03 YYCPXVRHQUEVAW-CQSZACIVSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -11F acedrg 243 "dictionary generator" -11F acedrg_database 11 "data source" -11F rdkit 2017.03.2 "Chemoinformatics tool" -11F refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +11F acedrg 326 "dictionary generator" +11F acedrg_database 12 "data source" +11F rdkit 2023.03.3 "Chemoinformatics tool" +11F servalcat 0.4.120 'optimization tool' diff --git a/1/13V.cif b/1/13V.cif index 035ec11dd..c17c08d96 100644 --- a/1/13V.cif +++ b/1/13V.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,129 +7,185 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -13V 13V 4-{3-[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]-1H-indol-5-yl}-2-methylbut-3-yn-2-ol NON-POLYMER 49 27 . -# +13V 13V "4-{3-[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]-1H-indol-5-yl}-2-methylbut-3-yn-2-ol" NON-POLYMER 49 27 . + data_comp_13V -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -13V N3 N NH2 0 19.549 10.442 86.406 -13V C15 C CR6 0 19.618 11.762 86.588 -13V N2 N NRD6 0 18.536 12.505 86.237 -13V N4 N NRD6 0 20.758 12.275 87.111 -13V C16 C CR16 0 20.808 13.600 87.289 -13V C17 C CR6 0 19.749 14.430 86.951 -13V O2 O O2 0 19.783 15.809 87.135 -13V C18 C CH2 0 21.004 16.523 86.885 -13V C19 C CH2 0 20.701 17.983 86.822 -13V O3 O O2 0 20.239 18.326 85.527 -13V C20 C CH3 0 19.958 19.706 85.374 -13V C14 C CR6 0 18.581 13.847 86.411 -13V C11 C CR5 0 17.375 14.568 86.013 -13V C10 C CR15 0 17.270 15.686 85.217 -13V N1 N NR5 0 15.975 16.047 85.074 -13V C12 C CR56 0 16.023 14.212 86.378 -13V C9 C CR56 0 15.176 15.167 85.770 -13V C8 C CR16 0 13.789 15.128 85.919 -13V C7 C CR16 0 13.253 14.113 86.689 -13V C13 C CR16 0 15.454 13.193 87.153 -13V C6 C CR6 0 14.067 13.148 87.306 -13V C5 C CSP 0 13.463 12.109 88.098 -13V C4 C CSP 0 13.018 11.218 88.752 -13V C1 C CT 0 12.407 10.131 89.532 -13V C3 C CH3 0 11.662 10.700 90.726 -13V C2 C CH3 0 13.471 9.141 89.967 -13V O1 O OH1 0 11.466 9.422 88.707 -13V H1 H H 0 20.227 10.016 86.049 -13V H2 H H 0 18.827 10.006 86.644 -13V H3 H H 0 21.597 13.975 87.654 -13V H4 H H 0 21.401 16.226 86.040 -13V H5 H H 0 21.646 16.348 87.604 -13V H6 H H 0 21.513 18.496 87.029 -13V H7 H H 0 20.016 18.209 87.488 -13V H8 H H 0 19.652 19.875 84.469 -13V H9 H H 0 20.764 20.222 85.545 -13V H10 H H 0 19.267 19.968 86.004 -13V H11 H H 0 17.988 16.139 84.833 -13V H12 H H 0 15.688 16.733 84.611 -13V H13 H H 0 13.240 15.770 85.509 -13V H14 H H 0 12.320 14.068 86.802 -13V H15 H H 0 15.998 12.549 87.564 -13V H16 H H 0 12.286 11.172 91.304 -13V H17 H H 0 11.245 9.976 91.224 -13V H18 H H 0 10.976 11.317 90.417 -13V H19 H H 0 13.915 8.775 89.182 -13V H20 H H 0 13.058 8.419 90.471 -13V H21 H H 0 14.126 9.593 90.527 -13V H22 H H 0 10.854 9.952 88.449 +13V N3 N3 N NH2 0 19.595 11.353 89.239 +13V C15 C15 C CR6 0 19.731 12.462 88.497 +13V N2 N2 N N20 0 18.679 13.304 88.437 +13V N4 N4 N N20 0 20.910 12.662 87.872 +13V C16 C16 C CR16 0 21.024 13.772 87.139 +13V C17 C17 C CR6 0 19.988 14.704 87.031 +13V O2 O2 O O 0 20.027 15.856 86.273 +13V C18 C18 C CH2 0 21.128 16.408 85.522 +13V C19 C19 C CH2 0 20.671 17.671 84.853 +13V O3 O3 O O2 0 19.640 17.369 83.912 +13V C20 C20 C CH3 0 19.052 18.415 83.151 +13V C14 C14 C CR6 0 18.759 14.407 87.667 +13V C11 C11 C CR5 0 17.543 15.240 87.733 +13V C10 C10 C CR15 0 17.454 16.610 87.616 +13V N1 N1 N NH1 0 16.169 17.015 87.705 +13V C12 C12 C CR56 0 16.175 14.771 87.842 +13V C9 C9 C CR56 0 15.353 15.915 87.829 +13V C8 C8 C CR16 0 13.966 15.842 87.928 +13V C7 C7 C CR16 0 13.399 14.594 88.036 +13V C13 C13 C CR16 0 15.571 13.515 87.960 +13V C6 C6 C CR6 0 14.186 13.431 88.057 +13V C5 C5 C CSP 0 13.555 12.138 88.173 +13V C4 C4 C CSP 0 13.039 11.061 88.251 +13V C1 C1 C CT 0 12.409 9.726 88.331 +13V C3 C3 C CH3 0 11.401 9.705 89.474 +13V C2 C2 C CH3 0 13.484 8.661 88.492 +13V O1 O1 O OH1 0 11.729 9.439 87.097 +13V H1 H1 H H 0 20.257 10.779 89.303 +13V H2 H2 H H 0 18.844 11.193 89.666 +13V H3 H3 H H 0 21.838 13.933 86.693 +13V H4 H4 H H 0 21.881 16.600 86.124 +13V H5 H5 H H 0 21.431 15.761 84.847 +13V H6 H6 H H 0 20.334 18.298 85.532 +13V H7 H7 H H 0 21.433 18.092 84.394 +13V H8 H8 H H 0 18.374 18.045 82.568 +13V H9 H9 H H 0 19.730 18.850 82.611 +13V H10 H10 H H 0 18.640 19.061 83.745 +13V H11 H11 H H 0 18.183 17.194 87.544 +13V H12 H12 H H 0 15.897 17.848 87.667 +13V H13 H13 H H 0 13.433 16.623 87.912 +13V H14 H14 H H 0 12.461 14.520 88.102 +13V H15 H15 H H 0 16.090 12.734 87.972 +13V H16 H16 H H 0 11.855 9.886 90.317 +13V H17 H17 H H 0 10.969 8.834 89.518 +13V H18 H18 H H 0 10.727 10.390 89.322 +13V H19 H19 H H 0 14.101 8.710 87.741 +13V H20 H20 H H 0 13.074 7.778 88.512 +13V H21 H21 H H 0 13.975 8.811 89.319 +13V H22 H22 H H 0 11.195 10.063 86.877 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +13V N3 N(C[6a]N[6a]2)(H)2 +13V C15 C[6a](N[6a]C[6a])2(NHH){1|H<1>,2|C<3>} +13V N2 N[6a](C[6a]C[5a]C[6a])(C[6a]N[6a]N){1|O<2>,3|C<3>} +13V N4 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){1|C<3>,1|O<2>} +13V C16 C[6a](C[6a]C[6a]O)(N[6a]C[6a])(H){1|C<3>,1|N<2>,1|N<3>} +13V C17 C[6a](C[6a]C[5a]N[6a])(C[6a]N[6a]H)(OC){3|C<3>} +13V O2 O(C[6a]C[6a]2)(CCHH) +13V C18 C(OC[6a])(CHHO)(H)2 +13V C19 C(CHHO)(OC)(H)2 +13V O3 O(CCHH)(CH3) +13V C20 C(OC)(H)3 +13V C14 C[6a](C[5a]C[5a,6a]C[5a])(C[6a]C[6a]O)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>,2|N<3>} +13V C11 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]N[5a]H){1|O<2>,2|H<1>,4|C<3>} +13V C10 C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>} +13V N1 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>} +13V C12 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<2>,1|N<2>,2|C<3>,3|H<1>} +13V C9 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>} +13V C8 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +13V C7 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<3>} +13V C13 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(H){1|H<1>,1|N<3>,3|C<3>} +13V C6 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC){1|H<1>,2|C<3>} +13V C5 C(C[6a]C[6a]2)(CC) +13V C4 C(CC[6a])(CCCO) +13V C1 C(CH3)2(CC)(OH) +13V C3 C(CCCO)(H)3 +13V C2 C(CCCO)(H)3 +13V O1 O(CC3)(H) +13V H1 H(NC[6a]H) +13V H2 H(NC[6a]H) +13V H3 H(C[6a]C[6a]N[6a]) +13V H4 H(CCHO) +13V H5 H(CCHO) +13V H6 H(CCHO) +13V H7 H(CCHO) +13V H8 H(CHHO) +13V H9 H(CHHO) +13V H10 H(CHHO) +13V H11 H(C[5a]C[5a]N[5a]) +13V H12 H(N[5a]C[5a,6a]C[5a]) +13V H13 H(C[6a]C[5a,6a]C[6a]) +13V H14 H(C[6a]C[6a]2) +13V H15 H(C[6a]C[5a,6a]C[6a]) +13V H16 H(CCHH) +13V H17 H(CCHH) +13V H18 H(CCHH) +13V H19 H(CCHH) +13V H20 H(CCHH) +13V H21 H(CCHH) +13V H22 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -13V O3 C20 SINGLE n 1.415 0.0200 1.415 0.0200 -13V C19 O3 SINGLE n 1.414 0.0200 1.414 0.0200 -13V C18 C19 SINGLE n 1.491 0.0173 1.491 0.0173 -13V O2 C18 SINGLE n 1.433 0.0100 1.433 0.0100 -13V C10 N1 SINGLE y 1.352 0.0100 1.352 0.0100 -13V N1 C9 SINGLE y 1.378 0.0100 1.378 0.0100 -13V C11 C10 DOUBLE y 1.375 0.0100 1.375 0.0100 -13V C9 C8 DOUBLE y 1.392 0.0100 1.392 0.0100 -13V C8 C7 SINGLE y 1.378 0.0106 1.378 0.0106 -13V C12 C9 SINGLE y 1.411 0.0100 1.411 0.0100 -13V C17 O2 SINGLE n 1.383 0.0147 1.383 0.0147 -13V C11 C12 SINGLE y 1.444 0.0100 1.444 0.0100 -13V C14 C11 SINGLE n 1.457 0.0127 1.457 0.0127 -13V C7 C6 DOUBLE y 1.399 0.0124 1.399 0.0124 -13V C17 C14 DOUBLE y 1.402 0.0134 1.402 0.0134 -13V C16 C17 SINGLE y 1.381 0.0102 1.381 0.0102 -13V C12 C13 DOUBLE y 1.398 0.0100 1.398 0.0100 -13V N2 C14 SINGLE y 1.347 0.0121 1.347 0.0121 -13V N4 C16 DOUBLE y 1.334 0.0100 1.334 0.0100 -13V C13 C6 SINGLE y 1.392 0.0107 1.392 0.0107 -13V C6 C5 SINGLE n 1.439 0.0120 1.439 0.0120 -13V C15 N2 DOUBLE y 1.355 0.0100 1.355 0.0100 -13V C15 N4 SINGLE y 1.352 0.0100 1.352 0.0100 -13V C5 C4 TRIPLE n 1.191 0.0100 1.191 0.0100 -13V N3 C15 SINGLE n 1.334 0.0100 1.334 0.0100 -13V C1 O1 SINGLE n 1.437 0.0100 1.437 0.0100 -13V C1 C2 SINGLE n 1.517 0.0132 1.517 0.0132 -13V C4 C1 SINGLE n 1.471 0.0100 1.471 0.0100 -13V C1 C3 SINGLE n 1.517 0.0132 1.517 0.0132 -13V N3 H1 SINGLE n 1.016 0.0100 0.877 0.0200 -13V N3 H2 SINGLE n 1.016 0.0100 0.877 0.0200 -13V C16 H3 SINGLE n 1.082 0.0130 0.947 0.0102 -13V C18 H4 SINGLE n 1.089 0.0100 0.980 0.0133 -13V C18 H5 SINGLE n 1.089 0.0100 0.980 0.0133 -13V C19 H6 SINGLE n 1.089 0.0100 0.982 0.0175 -13V C19 H7 SINGLE n 1.089 0.0100 0.982 0.0175 -13V C20 H8 SINGLE n 1.089 0.0100 0.971 0.0146 -13V C20 H9 SINGLE n 1.089 0.0100 0.971 0.0146 -13V C20 H10 SINGLE n 1.089 0.0100 0.971 0.0146 -13V C10 H11 SINGLE n 1.082 0.0130 0.932 0.0100 -13V N1 H12 SINGLE n 1.016 0.0100 0.876 0.0200 -13V C8 H13 SINGLE n 1.082 0.0130 0.940 0.0114 -13V C7 H14 SINGLE n 1.082 0.0130 0.941 0.0161 -13V C13 H15 SINGLE n 1.082 0.0130 0.937 0.0100 -13V C3 H16 SINGLE n 1.089 0.0100 0.973 0.0146 -13V C3 H17 SINGLE n 1.089 0.0100 0.973 0.0146 -13V C3 H18 SINGLE n 1.089 0.0100 0.973 0.0146 -13V C2 H19 SINGLE n 1.089 0.0100 0.973 0.0146 -13V C2 H20 SINGLE n 1.089 0.0100 0.973 0.0146 -13V C2 H21 SINGLE n 1.089 0.0100 0.973 0.0146 -13V O1 H22 SINGLE n 0.970 0.0120 0.848 0.0200 +13V O3 C20 SINGLE n 1.413 0.0146 1.413 0.0146 +13V C19 O3 SINGLE n 1.411 0.0200 1.411 0.0200 +13V C18 C19 SINGLE n 1.501 0.0100 1.501 0.0100 +13V O2 C18 SINGLE n 1.435 0.0146 1.435 0.0146 +13V C10 N1 SINGLE y 1.353 0.0100 1.353 0.0100 +13V N1 C9 SINGLE y 1.378 0.0100 1.378 0.0100 +13V C11 C10 DOUBLE y 1.376 0.0100 1.376 0.0100 +13V C9 C8 DOUBLE y 1.392 0.0100 1.392 0.0100 +13V C8 C7 SINGLE y 1.377 0.0100 1.377 0.0100 +13V C12 C9 SINGLE y 1.407 0.0100 1.407 0.0100 +13V C17 O2 SINGLE n 1.368 0.0137 1.368 0.0137 +13V C11 C12 SINGLE y 1.444 0.0100 1.444 0.0100 +13V C14 C11 SINGLE n 1.460 0.0142 1.460 0.0142 +13V C7 C6 DOUBLE y 1.405 0.0100 1.405 0.0100 +13V C17 C14 DOUBLE y 1.407 0.0129 1.407 0.0129 +13V C16 C17 SINGLE y 1.387 0.0155 1.387 0.0155 +13V C12 C13 DOUBLE y 1.395 0.0114 1.395 0.0114 +13V N2 C14 SINGLE y 1.344 0.0111 1.344 0.0111 +13V N4 C16 DOUBLE y 1.337 0.0100 1.337 0.0100 +13V C13 C6 SINGLE y 1.391 0.0100 1.391 0.0100 +13V C6 C5 SINGLE n 1.443 0.0100 1.443 0.0100 +13V C15 N2 DOUBLE y 1.347 0.0185 1.347 0.0185 +13V C15 N4 SINGLE y 1.351 0.0100 1.351 0.0100 +13V C5 C4 TRIPLE n 1.196 0.0100 1.196 0.0100 +13V N3 C15 SINGLE n 1.340 0.0100 1.340 0.0100 +13V C1 O1 SINGLE n 1.435 0.0100 1.435 0.0100 +13V C1 C2 SINGLE n 1.519 0.0100 1.519 0.0100 +13V C4 C1 SINGLE n 1.479 0.0100 1.479 0.0100 +13V C1 C3 SINGLE n 1.519 0.0100 1.519 0.0100 +13V N3 H1 SINGLE n 1.013 0.0120 0.877 0.0200 +13V N3 H2 SINGLE n 1.013 0.0120 0.877 0.0200 +13V C16 H3 SINGLE n 1.085 0.0150 0.942 0.0106 +13V C18 H4 SINGLE n 1.092 0.0100 0.983 0.0200 +13V C18 H5 SINGLE n 1.092 0.0100 0.983 0.0200 +13V C19 H6 SINGLE n 1.092 0.0100 0.982 0.0191 +13V C19 H7 SINGLE n 1.092 0.0100 0.982 0.0191 +13V C20 H8 SINGLE n 1.092 0.0100 0.968 0.0164 +13V C20 H9 SINGLE n 1.092 0.0100 0.968 0.0164 +13V C20 H10 SINGLE n 1.092 0.0100 0.968 0.0164 +13V C10 H11 SINGLE n 1.085 0.0150 0.937 0.0110 +13V N1 H12 SINGLE n 1.013 0.0120 0.877 0.0200 +13V C8 H13 SINGLE n 1.085 0.0150 0.945 0.0100 +13V C7 H14 SINGLE n 1.085 0.0150 0.944 0.0168 +13V C13 H15 SINGLE n 1.085 0.0150 0.938 0.0119 +13V C3 H16 SINGLE n 1.092 0.0100 0.973 0.0153 +13V C3 H17 SINGLE n 1.092 0.0100 0.973 0.0153 +13V C3 H18 SINGLE n 1.092 0.0100 0.973 0.0153 +13V C2 H19 SINGLE n 1.092 0.0100 0.973 0.0153 +13V C2 H20 SINGLE n 1.092 0.0100 0.973 0.0153 +13V C2 H21 SINGLE n 1.092 0.0100 0.973 0.0153 +13V O1 H22 SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -138,91 +193,92 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -13V C15 N3 H1 119.826 1.50 -13V C15 N3 H2 119.826 1.50 -13V H1 N3 H2 120.348 1.96 -13V N2 C15 N4 124.143 1.50 -13V N2 C15 N3 117.785 1.50 -13V N4 C15 N3 118.072 1.50 -13V C14 N2 C15 118.184 1.50 -13V C16 N4 C15 116.643 1.50 -13V C17 C16 N4 121.959 1.50 -13V C17 C16 H3 119.285 1.50 -13V N4 C16 H3 118.756 1.50 -13V O2 C17 C14 118.402 2.46 -13V O2 C17 C16 121.717 3.00 -13V C14 C17 C16 119.881 1.50 -13V C18 O2 C17 117.464 1.77 -13V C19 C18 O2 108.191 1.75 -13V C19 C18 H4 110.064 1.50 -13V C19 C18 H5 110.064 1.50 -13V O2 C18 H4 110.038 1.50 -13V O2 C18 H5 110.038 1.50 -13V H4 C18 H5 108.428 1.98 -13V O3 C19 C18 109.888 1.80 -13V O3 C19 H6 109.622 1.50 -13V O3 C19 H7 109.622 1.50 -13V C18 C19 H6 109.651 1.50 -13V C18 C19 H7 109.651 1.50 -13V H6 C19 H7 108.274 1.50 -13V C20 O3 C19 112.505 3.00 -13V O3 C20 H8 109.470 1.50 -13V O3 C20 H9 109.470 1.50 -13V O3 C20 H10 109.470 1.50 -13V H8 C20 H9 109.532 1.53 -13V H8 C20 H10 109.532 1.53 -13V H9 C20 H10 109.532 1.53 -13V C11 C14 C17 124.509 1.50 -13V C11 C14 N2 116.301 1.81 -13V C17 C14 N2 119.191 2.48 -13V C10 C11 C12 105.850 1.50 -13V C10 C11 C14 128.164 1.50 -13V C12 C11 C14 125.987 1.50 -13V N1 C10 C11 110.370 1.50 -13V N1 C10 H11 124.513 1.96 -13V C11 C10 H11 125.117 1.50 -13V C10 N1 C9 109.506 1.50 -13V C10 N1 H12 125.274 1.50 -13V C9 N1 H12 125.220 1.60 -13V C9 C12 C11 106.537 1.50 -13V C9 C12 C13 119.182 1.50 -13V C11 C12 C13 134.280 1.50 -13V N1 C9 C8 130.013 1.50 -13V N1 C9 C12 107.737 1.50 -13V C8 C9 C12 122.250 1.50 -13V C9 C8 C7 117.724 1.50 -13V C9 C8 H13 121.041 1.50 -13V C7 C8 H13 121.235 1.50 -13V C8 C7 C6 121.619 1.50 -13V C8 C7 H14 119.071 1.50 -13V C6 C7 H14 119.310 1.50 -13V C12 C13 C6 118.869 1.50 -13V C12 C13 H15 120.569 1.50 -13V C6 C13 H15 120.562 1.50 -13V C7 C6 C13 120.356 1.50 -13V C7 C6 C5 119.560 1.50 -13V C13 C6 C5 120.084 1.50 -13V C6 C5 C4 177.148 2.11 -13V C5 C4 C1 177.225 1.72 -13V O1 C1 C2 107.932 2.16 -13V O1 C1 C4 109.191 1.50 -13V O1 C1 C3 107.932 2.16 -13V C2 C1 C4 110.170 1.50 -13V C2 C1 C3 111.537 1.50 -13V C4 C1 C3 110.170 1.50 -13V C1 C3 H16 109.579 1.50 -13V C1 C3 H17 109.579 1.50 -13V C1 C3 H18 109.579 1.50 -13V H16 C3 H17 109.441 1.50 -13V H16 C3 H18 109.441 1.50 -13V H17 C3 H18 109.441 1.50 -13V C1 C2 H19 109.579 1.50 -13V C1 C2 H20 109.579 1.50 -13V C1 C2 H21 109.579 1.50 -13V H19 C2 H20 109.441 1.50 -13V H19 C2 H21 109.441 1.50 -13V H20 C2 H21 109.441 1.50 -13V C1 O1 H22 109.320 1.50 +13V C15 N3 H1 119.879 3.00 +13V C15 N3 H2 119.879 3.00 +13V H1 N3 H2 120.242 3.00 +13V N2 C15 N4 124.247 2.05 +13V N2 C15 N3 117.749 1.84 +13V N4 C15 N3 118.004 1.50 +13V C14 N2 C15 117.413 1.50 +13V C16 N4 C15 116.690 1.50 +13V C17 C16 N4 121.976 1.50 +13V C17 C16 H3 118.920 1.50 +13V N4 C16 H3 119.104 1.50 +13V O2 C17 C14 118.188 3.00 +13V O2 C17 C16 121.638 3.00 +13V C14 C17 C16 120.174 3.00 +13V C18 O2 C17 117.354 3.00 +13V C19 C18 O2 108.289 3.00 +13V C19 C18 H4 110.010 1.50 +13V C19 C18 H5 110.010 1.50 +13V O2 C18 H4 109.989 1.50 +13V O2 C18 H5 109.989 1.50 +13V H4 C18 H5 108.418 3.00 +13V O3 C19 C18 110.069 3.00 +13V O3 C19 H6 109.650 1.50 +13V O3 C19 H7 109.650 1.50 +13V C18 C19 H6 109.629 1.50 +13V C18 C19 H7 109.629 1.50 +13V H6 C19 H7 108.266 1.87 +13V C20 O3 C19 112.460 3.00 +13V O3 C20 H8 109.428 1.50 +13V O3 C20 H9 109.428 1.50 +13V O3 C20 H10 109.428 1.50 +13V H8 C20 H9 109.526 2.98 +13V H8 C20 H10 109.526 2.98 +13V H9 C20 H10 109.526 2.98 +13V C11 C14 C17 126.078 3.00 +13V C11 C14 N2 114.421 2.46 +13V C17 C14 N2 119.501 3.00 +13V C10 C11 C12 105.955 1.50 +13V C10 C11 C14 127.941 1.50 +13V C12 C11 C14 126.104 1.50 +13V N1 C10 C11 110.296 1.50 +13V N1 C10 H11 124.633 2.75 +13V C11 C10 H11 125.071 1.50 +13V C10 N1 C9 109.485 1.50 +13V C10 N1 H12 125.198 1.50 +13V C9 N1 H12 125.317 3.00 +13V C9 C12 C11 106.620 1.50 +13V C9 C12 C13 119.201 1.50 +13V C11 C12 C13 134.179 3.00 +13V N1 C9 C8 130.041 1.50 +13V N1 C9 C12 107.645 1.50 +13V C8 C9 C12 122.314 1.50 +13V C9 C8 C7 117.708 1.50 +13V C9 C8 H13 121.116 1.50 +13V C7 C8 H13 121.176 1.50 +13V C8 C7 C6 121.747 1.50 +13V C8 C7 H14 118.968 1.50 +13V C6 C7 H14 119.285 1.50 +13V C12 C13 C6 118.726 1.50 +13V C12 C13 H15 120.742 1.50 +13V C6 C13 H15 120.533 1.50 +13V C7 C6 C13 120.305 1.50 +13V C7 C6 C5 119.884 1.67 +13V C13 C6 C5 119.811 1.50 +13V C6 C5 C4 180.000 3.00 +13V C5 C4 C1 180.000 3.00 +13V O1 C1 C2 108.191 3.00 +13V O1 C1 C4 109.352 1.79 +13V O1 C1 C3 108.191 3.00 +13V C2 C1 C4 109.930 1.50 +13V C2 C1 C3 111.160 1.50 +13V C4 C1 C3 109.930 1.50 +13V C1 C3 H16 109.503 1.50 +13V C1 C3 H17 109.503 1.50 +13V C1 C3 H18 109.503 1.50 +13V H16 C3 H17 109.423 1.92 +13V H16 C3 H18 109.423 1.92 +13V H17 C3 H18 109.423 1.92 +13V C1 C2 H19 109.503 1.50 +13V C1 C2 H20 109.503 1.50 +13V C1 C2 H21 109.503 1.50 +13V H19 C2 H20 109.423 1.92 +13V H19 C2 H21 109.423 1.92 +13V H20 C2 H21 109.423 1.92 +13V C1 O1 H22 108.762 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -233,34 +289,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -13V sp2_sp2_7 N2 C15 N3 H1 180.000 5.0 2 -13V sp2_sp2_3 C10 C11 C14 C17 180.000 5.0 2 -13V const_sp2_sp2_1 N1 C10 C11 C12 0.000 5.0 2 -13V const_47 C10 C11 C12 C9 0.000 10.0 2 -13V const_sp2_sp2_5 C11 C10 N1 C9 0.000 5.0 2 -13V const_11 C8 C9 N1 C10 180.000 10.0 2 -13V const_13 C11 C12 C9 N1 0.000 10.0 2 -13V const_51 C9 C12 C13 C6 0.000 10.0 2 -13V const_18 C7 C8 C9 N1 180.000 10.0 2 -13V const_21 C6 C7 C8 C9 0.000 10.0 2 -13V const_27 C5 C6 C7 C8 180.000 10.0 2 -13V const_30 C12 C13 C6 C5 180.000 10.0 2 -13V const_34 N3 C15 N2 C14 180.000 10.0 2 -13V const_56 N3 C15 N4 C16 180.000 10.0 2 -13V other_tor_1 C4 C5 C6 C7 90.000 10.0 1 -13V other_tor_3 C1 C4 C5 C6 180.000 10.0 1 -13V sp3_sp3_31 O1 C1 C3 H16 180.000 10.0 3 -13V sp3_sp3_25 O1 C1 C2 H19 60.000 10.0 3 -13V sp3_sp3_19 C2 C1 O1 H22 180.000 10.0 3 -13V const_36 C11 C14 N2 C15 180.000 10.0 2 -13V const_45 C17 C16 N4 C15 0.000 10.0 2 -13V const_42 N4 C16 C17 O2 180.000 10.0 2 -13V const_40 C11 C14 C17 O2 0.000 10.0 2 -13V sp2_sp2_1 C14 C17 O2 C18 180.000 5.0 2 -13V sp3_sp3_16 C19 C18 O2 C17 180.000 10.0 3 -13V sp3_sp3_7 O2 C18 C19 O3 180.000 10.0 3 -13V sp3_sp3_4 C18 C19 O3 C20 180.000 10.0 3 -13V sp3_sp3_1 H8 C20 O3 C19 180.000 10.0 3 +13V sp2_sp2_1 N2 C15 N3 H1 180.000 5.0 2 +13V sp2_sp2_2 C10 C11 C14 C17 180.000 5.0 2 +13V const_0 N1 C10 C11 C12 0.000 0.0 1 +13V const_1 C10 C11 C12 C9 0.000 0.0 1 +13V const_2 C11 C10 N1 C9 0.000 0.0 1 +13V const_3 C8 C9 N1 C10 180.000 0.0 1 +13V const_4 C11 C12 C9 N1 0.000 0.0 1 +13V const_5 C9 C12 C13 C6 0.000 0.0 1 +13V const_6 C7 C8 C9 N1 180.000 0.0 1 +13V const_7 C6 C7 C8 C9 0.000 0.0 1 +13V const_8 C5 C6 C7 C8 180.000 0.0 1 +13V const_9 C12 C13 C6 C5 180.000 0.0 1 +13V const_10 N3 C15 N2 C14 180.000 0.0 1 +13V const_11 N3 C15 N4 C16 180.000 0.0 1 +13V sp3_sp3_1 O1 C1 C3 H16 180.000 10.0 3 +13V sp3_sp3_2 O1 C1 C2 H19 60.000 10.0 3 +13V sp3_sp3_3 C2 C1 O1 H22 180.000 10.0 3 +13V const_12 C11 C14 N2 C15 180.000 0.0 1 +13V const_13 C17 C16 N4 C15 0.000 0.0 1 +13V const_14 N4 C16 C17 O2 180.000 0.0 1 +13V const_15 C11 C14 C17 O2 0.000 0.0 1 +13V sp2_sp2_3 C14 C17 O2 C18 180.000 5.0 2 +13V sp2_sp3_1 C19 C18 O2 C17 180.000 20.0 3 +13V sp3_sp3_4 O2 C18 C19 O3 180.000 10.0 3 +13V sp3_sp3_5 C18 C19 O3 C20 180.000 10.0 3 +13V sp3_sp3_6 H8 C20 O3 C19 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -269,61 +324,93 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -13V chir_1 C1 O1 C4 C2 both +13V chir_1 C1 O1 C4 C2 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -13V plan-1 C10 0.020 -13V plan-1 C11 0.020 -13V plan-1 C12 0.020 -13V plan-1 C13 0.020 -13V plan-1 C14 0.020 -13V plan-1 C5 0.020 -13V plan-1 C6 0.020 -13V plan-1 C7 0.020 -13V plan-1 C8 0.020 -13V plan-1 C9 0.020 -13V plan-1 H11 0.020 -13V plan-1 H12 0.020 -13V plan-1 H13 0.020 -13V plan-1 H14 0.020 -13V plan-1 H15 0.020 -13V plan-1 N1 0.020 -13V plan-2 C11 0.020 -13V plan-2 C14 0.020 -13V plan-2 C15 0.020 -13V plan-2 C16 0.020 -13V plan-2 C17 0.020 -13V plan-2 H3 0.020 -13V plan-2 N2 0.020 -13V plan-2 N3 0.020 -13V plan-2 N4 0.020 -13V plan-2 O2 0.020 -13V plan-3 C15 0.020 -13V plan-3 H1 0.020 -13V plan-3 H2 0.020 -13V plan-3 N3 0.020 +13V plan-1 C11 0.020 +13V plan-1 C14 0.020 +13V plan-1 C15 0.020 +13V plan-1 C16 0.020 +13V plan-1 C17 0.020 +13V plan-1 H3 0.020 +13V plan-1 N2 0.020 +13V plan-1 N3 0.020 +13V plan-1 N4 0.020 +13V plan-1 O2 0.020 +13V plan-2 C10 0.020 +13V plan-2 C11 0.020 +13V plan-2 C12 0.020 +13V plan-2 C13 0.020 +13V plan-2 C14 0.020 +13V plan-2 C8 0.020 +13V plan-2 C9 0.020 +13V plan-2 H11 0.020 +13V plan-2 H12 0.020 +13V plan-2 N1 0.020 +13V plan-3 C11 0.020 +13V plan-3 C12 0.020 +13V plan-3 C13 0.020 +13V plan-3 C5 0.020 +13V plan-3 C6 0.020 +13V plan-3 C7 0.020 +13V plan-3 C8 0.020 +13V plan-3 C9 0.020 +13V plan-3 H13 0.020 +13V plan-3 H14 0.020 +13V plan-3 H15 0.020 +13V plan-3 N1 0.020 +13V plan-4 C15 0.020 +13V plan-4 H1 0.020 +13V plan-4 H2 0.020 +13V plan-4 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +13V ring-1 C15 YES +13V ring-1 N2 YES +13V ring-1 N4 YES +13V ring-1 C16 YES +13V ring-1 C17 YES +13V ring-1 C14 YES +13V ring-2 C11 YES +13V ring-2 C10 YES +13V ring-2 N1 YES +13V ring-2 C12 YES +13V ring-2 C9 YES +13V ring-3 C12 YES +13V ring-3 C9 YES +13V ring-3 C8 YES +13V ring-3 C7 YES +13V ring-3 C13 YES +13V ring-3 C6 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -13V SMILES ACDLabs 12.01 O(C)CCOc3cnc(nc3c2c1cc(C#CC(O)(C)C)ccc1nc2)N -13V InChI InChI 1.03 InChI=1S/C20H22N4O3/c1-20(2,25)7-6-13-4-5-16-14(10-13)15(11-22-16)18-17(27-9-8-26-3)12-23-19(21)24-18/h4-5,10-12,22,25H,8-9H2,1-3H3,(H2,21,23,24) -13V InChIKey InChI 1.03 ZZIZLABGKZWVAW-UHFFFAOYSA-N -13V SMILES_CANONICAL CACTVS 3.370 COCCOc1cnc(N)nc1c2c[nH]c3ccc(cc23)C#CC(C)(C)O -13V SMILES CACTVS 3.370 COCCOc1cnc(N)nc1c2c[nH]c3ccc(cc23)C#CC(C)(C)O -13V SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CC(C)(C#Cc1ccc2c(c1)c(c[nH]2)c3c(cnc(n3)N)OCCOC)O -13V SMILES "OpenEye OEToolkits" 1.7.6 CC(C)(C#Cc1ccc2c(c1)c(c[nH]2)c3c(cnc(n3)N)OCCOC)O +13V SMILES ACDLabs 12.01 "O(C)CCOc3cnc(nc3c2c1cc(C#CC(O)(C)C)ccc1nc2)N" +13V InChI InChI 1.03 "InChI=1S/C20H22N4O3/c1-20(2,25)7-6-13-4-5-16-14(10-13)15(11-22-16)18-17(27-9-8-26-3)12-23-19(21)24-18/h4-5,10-12,22,25H,8-9H2,1-3H3,(H2,21,23,24)" +13V InChIKey InChI 1.03 ZZIZLABGKZWVAW-UHFFFAOYSA-N +13V SMILES_CANONICAL CACTVS 3.370 "COCCOc1cnc(N)nc1c2c[nH]c3ccc(cc23)C#CC(C)(C)O" +13V SMILES CACTVS 3.370 "COCCOc1cnc(N)nc1c2c[nH]c3ccc(cc23)C#CC(C)(C)O" +13V SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C#Cc1ccc2c(c1)c(c[nH]2)c3c(cnc(n3)N)OCCOC)O" +13V SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C#Cc1ccc2c(c1)c(c[nH]2)c3c(cnc(n3)N)OCCOC)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -13V acedrg 243 "dictionary generator" -13V acedrg_database 11 "data source" -13V rdkit 2017.03.2 "Chemoinformatics tool" -13V refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +13V acedrg 326 "dictionary generator" +13V acedrg_database 12 "data source" +13V rdkit 2023.03.3 "Chemoinformatics tool" +13V servalcat 0.4.120 'optimization tool' diff --git a/1/13W.cif b/1/13W.cif index 8e87ffc60..57c7d7ced 100644 --- a/1/13W.cif +++ b/1/13W.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,111 +7,158 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -13W 13W 3-{5-[(2E,4S)-2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl]thiophen-3-yl}benzonitrile NON-POLYMER 40 23 . -# +13W 13W "3-{5-[(2E,4S)-2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl]thiophen-3-yl}benzonitrile" NON-POLYMER 40 23 . + data_comp_13W -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -13W C1 C CR16 0 28.176 10.590 18.439 -13W C2 C CR16 0 28.973 10.548 19.566 -13W C3 C CR6 0 28.393 10.673 20.823 -13W C4 C CR16 0 27.011 10.839 20.940 -13W C5 C CR6 0 26.205 10.883 19.803 -13W C6 C CR16 0 26.805 10.755 18.549 -13W C7 C CR5 0 24.746 11.057 19.922 -13W C8 C CR15 0 23.925 10.426 20.949 -13W C9 C CR5 0 22.598 10.735 20.866 -13W S1 S S2 0 22.368 11.751 19.550 -13W C10 C CR15 0 23.960 11.838 19.069 -13W C11 C CT 0 21.461 10.266 21.736 -13W C12 C CH2 0 20.591 11.422 22.241 -13W C13 C CR6 0 21.235 12.199 23.350 -13W N1 N NR6 0 22.013 11.470 24.284 -13W C14 C CR6 0 22.267 10.136 24.114 -13W N2 N NR6 0 21.986 9.539 22.896 -13W N3 N NH2 1 22.831 9.347 25.131 -13W C15 C CH3 0 20.592 9.303 20.895 -13W C16 C CH3 0 22.517 12.192 25.484 -13W O1 O O 0 21.058 13.394 23.466 -13W C17 C CSP 0 29.216 10.630 22.008 -13W N4 N NSP 0 29.882 10.546 22.940 -13W H1 H H 0 28.569 10.505 17.584 -13W H2 H H 0 29.903 10.435 19.479 -13W H3 H H 0 26.625 10.923 21.784 -13W H4 H H 0 26.273 10.781 17.772 -13W H5 H H 0 24.291 9.864 21.610 -13W H6 H H 0 24.231 12.348 18.326 -13W H7 H H 0 20.385 12.033 21.508 -13W H8 H H 0 19.744 11.061 22.572 -13W H17 H H 0 22.134 8.673 22.806 -13W H9 H H 0 22.455 9.319 25.925 -13W H10 H H 0 23.560 8.882 24.972 -13W H11 H H 0 19.930 8.882 21.468 -13W H12 H H 0 21.155 8.619 20.497 -13W H13 H H 0 20.140 9.800 20.194 -13W H14 H H 0 23.214 11.677 25.918 -13W H15 H H 0 21.785 12.330 26.107 -13W H16 H H 0 22.880 13.051 25.220 +13W C1 C1 C CR16 0 28.291 11.327 18.650 +13W C2 C2 C CR16 0 29.014 10.675 19.627 +13W C3 C3 C CR6 0 28.349 10.160 20.731 +13W C4 C4 C CR16 0 26.971 10.306 20.840 +13W C5 C5 C CR6 0 26.222 10.955 19.859 +13W C6 C6 C CR16 0 26.920 11.474 18.765 +13W C7 C7 C CR5 0 24.753 11.112 19.994 +13W C8 C8 C CR15 0 23.926 10.444 20.984 +13W C9 C9 C CR5 0 22.594 10.742 20.910 +13W S1 S1 S S2 0 22.324 11.818 19.613 +13W C10 C10 C CR15 0 23.965 11.891 19.170 +13W C11 C11 C CT 0 21.469 10.223 21.781 +13W C12 C12 C CH2 0 20.495 11.308 22.286 +13W C13 C13 C CR6 0 21.145 12.183 23.316 +13W N1 N1 N NH0 0 21.867 11.572 24.334 +13W C14 C14 C CR6 0 22.251 10.167 24.205 +13W N2 N2 N NH1 0 22.017 9.579 22.988 +13W N3 N3 N NH2 1 22.841 9.430 25.184 +13W C15 C15 C CH3 0 20.699 9.170 20.949 +13W C16 C16 C CH3 0 22.247 12.386 25.509 +13W O1 O1 O O 0 20.982 13.396 23.257 +13W C17 C17 C CSP 0 29.085 9.473 21.765 +13W N4 N4 N NSP 0 29.668 8.929 22.584 +13W H1 H1 H H 0 28.738 11.681 17.893 +13W H2 H2 H H 0 29.949 10.581 19.543 +13W H3 H3 H H 0 26.540 9.953 21.592 +13W H4 H4 H H 0 26.453 11.918 18.080 +13W H5 H5 H H 0 24.259 9.861 21.639 +13W H6 H6 H H 0 24.266 12.421 18.455 +13W H7 H7 H H 0 19.717 10.888 22.706 +13W H8 H8 H H 0 20.177 11.853 21.541 +13W H17 H17 H H 0 22.237 8.730 22.921 +13W H9 H9 H H 0 23.004 9.734 25.979 +13W H10 H10 H H 0 23.075 8.607 25.017 +13W H11 H11 H H 0 19.994 8.778 21.489 +13W H12 H12 H H 0 21.311 8.473 20.667 +13W H13 H13 H H 0 20.310 9.592 20.166 +13W H14 H14 H H 0 22.330 11.821 26.290 +13W H15 H15 H H 0 21.567 13.057 25.684 +13W H16 H16 H H 0 23.096 12.825 25.338 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +13W C1 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|C<3>} +13W C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +13W C3 C[6a](C[6a]C[6a]H)2(CN){1|H<1>,2|C<3>} +13W C4 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +13W C5 C[6a](C[5a]C[5a]2)(C[6a]C[6a]H)2{1|C<2>,1|S<2>,2|C<3>,3|H<1>} +13W C6 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +13W C7 C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>} +13W C8 C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C[6])(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +13W C9 C[5a](C[6]C[6]N[6]C)(C[5a]C[5a]H)(S[5a]C[5a]){3|C<3>,4|H<1>} +13W S1 S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,2|C<4>} +13W C10 C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>} +13W C11 C[6](C[5a]C[5a]S[5a])(C[6]C[6]HH)(N[6]C[6]H)(CH3){1|H<1>,1|O<1>,2|C<3>,2|N<3>} +13W C12 C[6](C[6]C[5a]N[6]C)(C[6]N[6]O)(H)2{1|C<4>,1|H<1>,1|S<2>,2|C<3>} +13W C13 C[6](C[6]C[6]HH)(N[6]C[6]C)(O){1|C<3>,1|C<4>,2|N<3>} +13W N1 N[6](C[6]C[6]O)(C[6]N[6]N)(CH3){1|C<4>,3|H<1>} +13W C14 C[6](N[6]C[6]C)(N[6]C[6]H)(NHH){1|C<3>,1|O<1>,2|C<4>} +13W N2 N[6](C[6]C[5a]C[6]C)(C[6]N[6]N)(H){1|C<4>,1|S<2>,2|C<3>,2|H<1>} +13W N3 N(C[6]N[6]2)(H)2 +13W C15 C(C[6]C[5a]C[6]N[6])(H)3 +13W C16 C(N[6]C[6]2)(H)3 +13W O1 O(C[6]C[6]N[6]) +13W C17 C(C[6a]C[6a]2)(N) +13W N4 N(CC[6a]) +13W H1 H(C[6a]C[6a]2) +13W H2 H(C[6a]C[6a]2) +13W H3 H(C[6a]C[6a]2) +13W H4 H(C[6a]C[6a]2) +13W H5 H(C[5a]C[5a]2) +13W H6 H(C[5a]C[5a]S[5a]) +13W H7 H(C[6]C[6]2H) +13W H8 H(C[6]C[6]2H) +13W H17 H(N[6]C[6]2) +13W H9 H(NC[6]H) +13W H10 H(NC[6]H) +13W H11 H(CC[6]HH) +13W H12 H(CC[6]HH) +13W H13 H(CC[6]HH) +13W H14 H(CN[6]HH) +13W H15 H(CN[6]HH) +13W H16 H(CN[6]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -13W C1 C6 DOUBLE y 1.383 0.0100 1.383 0.0100 -13W C1 C2 SINGLE y 1.377 0.0100 1.377 0.0100 -13W C5 C6 SINGLE y 1.393 0.0100 1.393 0.0100 -13W S1 C10 SINGLE y 1.695 0.0200 1.695 0.0200 -13W C7 C10 DOUBLE y 1.389 0.0200 1.389 0.0200 -13W C9 S1 SINGLE y 1.695 0.0200 1.695 0.0200 -13W C2 C3 DOUBLE y 1.386 0.0100 1.386 0.0100 -13W C5 C7 SINGLE n 1.473 0.0100 1.473 0.0100 -13W C4 C5 DOUBLE y 1.391 0.0100 1.391 0.0100 -13W C7 C8 SINGLE y 1.422 0.0200 1.422 0.0200 -13W C8 C9 DOUBLE y 1.346 0.0179 1.346 0.0179 -13W C9 C11 SINGLE n 1.501 0.0100 1.501 0.0100 -13W C11 C15 SINGLE n 1.543 0.0150 1.543 0.0150 -13W C3 C4 SINGLE y 1.392 0.0100 1.392 0.0100 -13W C3 C17 SINGLE n 1.443 0.0100 1.443 0.0100 -13W C11 C12 SINGLE n 1.523 0.0173 1.523 0.0173 -13W C11 N2 SINGLE n 1.462 0.0120 1.462 0.0120 -13W C17 N4 TRIPLE n 1.149 0.0200 1.149 0.0200 -13W C12 C13 SINGLE n 1.497 0.0100 1.497 0.0100 -13W C14 N2 SINGLE n 1.370 0.0200 1.370 0.0200 -13W C13 O1 DOUBLE n 1.213 0.0101 1.213 0.0101 -13W C13 N1 SINGLE n 1.386 0.0200 1.386 0.0200 -13W N1 C14 SINGLE n 1.361 0.0100 1.361 0.0100 -13W C14 N3 DOUBLE n 1.401 0.0200 1.401 0.0200 -13W N1 C16 SINGLE n 1.476 0.0147 1.476 0.0147 -13W C1 H1 SINGLE n 1.082 0.0130 0.945 0.0124 -13W C2 H2 SINGLE n 1.082 0.0130 0.941 0.0168 -13W C4 H3 SINGLE n 1.082 0.0130 0.932 0.0100 -13W C6 H4 SINGLE n 1.082 0.0130 0.942 0.0125 -13W C8 H5 SINGLE n 1.082 0.0130 0.942 0.0169 -13W C10 H6 SINGLE n 1.082 0.0130 0.942 0.0200 -13W C12 H7 SINGLE n 1.089 0.0100 0.978 0.0152 -13W C12 H8 SINGLE n 1.089 0.0100 0.978 0.0152 -13W N2 H17 SINGLE n 1.016 0.0100 0.882 0.0200 -13W N3 H9 SINGLE n 1.016 0.0100 0.879 0.0200 -13W N3 H10 SINGLE n 1.016 0.0100 0.879 0.0200 -13W C15 H11 SINGLE n 1.089 0.0100 0.971 0.0163 -13W C15 H12 SINGLE n 1.089 0.0100 0.971 0.0163 -13W C15 H13 SINGLE n 1.089 0.0100 0.971 0.0163 -13W C16 H14 SINGLE n 1.089 0.0100 0.970 0.0158 -13W C16 H15 SINGLE n 1.089 0.0100 0.970 0.0158 -13W C16 H16 SINGLE n 1.089 0.0100 0.970 0.0158 +13W C1 C6 DOUBLE y 1.384 0.0100 1.384 0.0100 +13W C1 C2 SINGLE y 1.382 0.0121 1.382 0.0121 +13W C5 C6 SINGLE y 1.392 0.0100 1.392 0.0100 +13W S1 C10 SINGLE y 1.708 0.0114 1.708 0.0114 +13W C7 C10 DOUBLE y 1.373 0.0100 1.373 0.0100 +13W C9 S1 SINGLE y 1.714 0.0182 1.714 0.0182 +13W C2 C3 DOUBLE y 1.390 0.0127 1.390 0.0127 +13W C5 C7 SINGLE n 1.470 0.0100 1.470 0.0100 +13W C4 C5 DOUBLE y 1.389 0.0100 1.389 0.0100 +13W C7 C8 SINGLE y 1.409 0.0200 1.409 0.0200 +13W C8 C9 DOUBLE y 1.348 0.0200 1.348 0.0200 +13W C9 C11 SINGLE n 1.504 0.0109 1.504 0.0109 +13W C11 C15 SINGLE n 1.541 0.0100 1.541 0.0100 +13W C3 C4 SINGLE y 1.390 0.0100 1.390 0.0100 +13W C3 C17 SINGLE n 1.443 0.0100 1.443 0.0100 +13W C11 C12 SINGLE n 1.538 0.0100 1.538 0.0100 +13W C11 N2 SINGLE n 1.463 0.0127 1.463 0.0127 +13W C17 N4 TRIPLE n 1.143 0.0104 1.143 0.0104 +13W C12 C13 SINGLE n 1.498 0.0100 1.498 0.0100 +13W C14 N2 SINGLE n 1.336 0.0200 1.336 0.0200 +13W C13 O1 DOUBLE n 1.220 0.0155 1.220 0.0155 +13W C13 N1 SINGLE n 1.372 0.0122 1.372 0.0122 +13W N1 C14 SINGLE n 1.398 0.0200 1.398 0.0200 +13W C14 N3 DOUBLE n 1.330 0.0197 1.330 0.0197 +13W N1 C16 SINGLE n 1.470 0.0100 1.470 0.0100 +13W C1 H1 SINGLE n 1.085 0.0150 0.948 0.0134 +13W C2 H2 SINGLE n 1.085 0.0150 0.943 0.0163 +13W C4 H3 SINGLE n 1.085 0.0150 0.937 0.0100 +13W C6 H4 SINGLE n 1.085 0.0150 0.942 0.0135 +13W C8 H5 SINGLE n 1.085 0.0150 0.940 0.0147 +13W C10 H6 SINGLE n 1.085 0.0150 0.940 0.0100 +13W C12 H7 SINGLE n 1.092 0.0100 0.977 0.0153 +13W C12 H8 SINGLE n 1.092 0.0100 0.977 0.0153 +13W N2 H17 SINGLE n 1.013 0.0120 0.876 0.0200 +13W N3 H9 SINGLE n 1.013 0.0120 0.871 0.0200 +13W N3 H10 SINGLE n 1.013 0.0120 0.871 0.0200 +13W C15 H11 SINGLE n 1.092 0.0100 0.970 0.0148 +13W C15 H12 SINGLE n 1.092 0.0100 0.970 0.0148 +13W C15 H13 SINGLE n 1.092 0.0100 0.970 0.0148 +13W C16 H14 SINGLE n 1.092 0.0100 0.971 0.0200 +13W C16 H15 SINGLE n 1.092 0.0100 0.971 0.0200 +13W C16 H16 SINGLE n 1.092 0.0100 0.971 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -120,77 +166,78 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -13W C6 C1 C2 120.772 1.50 -13W C6 C1 H1 119.559 1.50 -13W C2 C1 H1 119.669 1.50 -13W C1 C2 C3 119.353 1.50 -13W C1 C2 H2 120.083 1.50 -13W C3 C2 H2 120.564 1.50 -13W C2 C3 C4 119.530 1.50 -13W C2 C3 C17 120.310 1.50 -13W C4 C3 C17 120.160 1.50 -13W C5 C4 C3 120.328 1.50 -13W C5 C4 H3 119.752 1.50 -13W C3 C4 H3 119.919 1.50 -13W C6 C5 C7 120.457 1.50 -13W C6 C5 C4 119.087 1.50 -13W C7 C5 C4 120.457 1.50 -13W C1 C6 C5 120.930 1.50 -13W C1 C6 H4 119.635 1.50 -13W C5 C6 H4 119.435 1.50 -13W C10 C7 C5 127.795 2.56 -13W C10 C7 C8 106.833 1.50 -13W C5 C7 C8 125.372 1.62 -13W C7 C8 C9 108.133 2.27 -13W C7 C8 H5 125.359 1.50 -13W C9 C8 H5 126.508 1.50 -13W S1 C9 C8 108.345 3.00 -13W S1 C9 C11 121.262 3.00 -13W C8 C9 C11 130.394 3.00 -13W C10 S1 C9 108.345 3.00 -13W S1 C10 C7 108.345 3.00 -13W S1 C10 H6 122.632 3.00 -13W C7 C10 H6 129.023 3.00 -13W C9 C11 C15 109.741 2.78 -13W C9 C11 C12 111.427 1.75 -13W C9 C11 N2 110.808 1.86 -13W C15 C11 C12 111.163 2.25 -13W C15 C11 N2 110.271 2.01 -13W C12 C11 N2 110.160 1.50 -13W C11 C12 C13 112.021 2.38 -13W C11 C12 H7 109.200 1.50 -13W C11 C12 H8 109.200 1.50 -13W C13 C12 H7 108.560 1.50 -13W C13 C12 H8 108.560 1.50 -13W H7 C12 H8 107.877 1.50 -13W C12 C13 O1 122.390 1.72 -13W C12 C13 N1 116.827 1.50 -13W O1 C13 N1 120.783 1.50 -13W C13 N1 C14 122.015 2.15 -13W C13 N1 C16 117.897 1.50 -13W C14 N1 C16 120.088 1.50 -13W N2 C14 N1 118.400 2.84 -13W N2 C14 N3 119.824 1.58 -13W N1 C14 N3 121.776 1.50 -13W C11 N2 C14 122.646 2.69 -13W C11 N2 H17 118.395 2.75 -13W C14 N2 H17 118.959 1.50 -13W C14 N3 H9 119.948 1.50 -13W C14 N3 H10 119.948 1.50 -13W H9 N3 H10 120.105 1.81 -13W C11 C15 H11 109.465 1.50 -13W C11 C15 H12 109.465 1.50 -13W C11 C15 H13 109.465 1.50 -13W H11 C15 H12 109.362 1.50 -13W H11 C15 H13 109.362 1.50 -13W H12 C15 H13 109.362 1.50 -13W N1 C16 H14 109.477 1.50 -13W N1 C16 H15 109.477 1.50 -13W N1 C16 H16 109.477 1.50 -13W H14 C16 H15 109.428 1.50 -13W H14 C16 H16 109.428 1.50 -13W H15 C16 H16 109.428 1.50 -13W C3 C17 N4 177.968 1.50 +13W C6 C1 C2 120.550 1.50 +13W C6 C1 H1 119.681 1.50 +13W C2 C1 H1 119.769 1.50 +13W C1 C2 C3 119.128 1.50 +13W C1 C2 H2 120.222 1.50 +13W C3 C2 H2 120.651 1.50 +13W C2 C3 C4 119.459 1.50 +13W C2 C3 C17 120.343 1.50 +13W C4 C3 C17 120.198 1.50 +13W C5 C4 C3 120.999 1.50 +13W C5 C4 H3 119.404 1.50 +13W C3 C4 H3 119.597 1.50 +13W C6 C5 C7 120.522 1.66 +13W C6 C5 C4 118.956 1.50 +13W C7 C5 C4 120.522 1.66 +13W C1 C6 C5 120.909 1.50 +13W C1 C6 H4 119.653 1.50 +13W C5 C6 H4 119.438 1.50 +13W C10 C7 C5 123.608 2.85 +13W C10 C7 C8 110.510 1.50 +13W C5 C7 C8 125.882 3.00 +13W C7 C8 C9 108.500 3.00 +13W C7 C8 H5 125.185 1.74 +13W C9 C8 H5 126.316 3.00 +13W S1 C9 C8 111.540 1.50 +13W S1 C9 C11 120.670 2.03 +13W C8 C9 C11 127.790 3.00 +13W C10 S1 C9 97.315 1.50 +13W S1 C10 C7 112.134 1.50 +13W S1 C10 H6 123.706 2.49 +13W C7 C10 H6 124.160 3.00 +13W C9 C11 C15 109.958 3.00 +13W C9 C11 C12 111.368 3.00 +13W C9 C11 N2 110.966 3.00 +13W C15 C11 C12 109.442 1.52 +13W C15 C11 N2 109.840 3.00 +13W C12 C11 N2 110.123 2.57 +13W C11 C12 C13 112.013 3.00 +13W C11 C12 H7 109.372 1.50 +13W C11 C12 H8 109.372 1.50 +13W C13 C12 H7 108.451 2.63 +13W C13 C12 H8 108.451 2.63 +13W H7 C12 H8 107.841 2.09 +13W C12 C13 O1 122.026 3.00 +13W C12 C13 N1 117.274 1.91 +13W O1 C13 N1 120.699 1.50 +13W C13 N1 C14 120.964 2.96 +13W C13 N1 C16 118.425 1.50 +13W C14 N1 C16 120.610 1.51 +13W N2 C14 N1 118.034 3.00 +13W N2 C14 N3 121.123 1.50 +13W N1 C14 N3 120.843 2.41 +13W C11 N2 C14 123.219 3.00 +13W C11 N2 H17 118.551 3.00 +13W C14 N2 H17 118.231 3.00 +13W C14 N3 H9 119.833 3.00 +13W C14 N3 H10 119.833 3.00 +13W H9 N3 H10 120.335 3.00 +13W C11 C15 H11 109.463 1.50 +13W C11 C15 H12 109.463 1.50 +13W C11 C15 H13 109.463 1.50 +13W H11 C15 H12 109.479 1.50 +13W H11 C15 H13 109.479 1.50 +13W H12 C15 H13 109.479 1.50 +13W N1 C16 H14 109.472 1.50 +13W N1 C16 H15 109.472 1.50 +13W N1 C16 H16 109.472 1.50 +13W H14 C16 H15 109.444 1.72 +13W H14 C16 H16 109.444 1.72 +13W H15 C16 H16 109.444 1.72 +13W C3 C17 N4 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -201,29 +248,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -13W const_33 C6 C1 C2 C3 0.000 10.0 2 -13W const_13 C2 C1 C6 C5 0.000 10.0 2 -13W sp3_sp3_7 C15 C11 C12 C13 180.000 10.0 3 -13W sp2_sp3_15 C14 N2 C11 C15 -120.000 10.0 6 -13W sp3_sp3_10 C9 C11 C15 H11 180.000 10.0 3 -13W sp2_sp3_4 O1 C13 C12 C11 180.000 10.0 6 -13W sp2_sp2_4 O1 C13 N1 C16 0.000 5.0 2 -13W sp2_sp2_8 N3 C14 N1 C16 0.000 5.0 2 -13W sp2_sp3_19 C13 N1 C16 H14 150.000 10.0 6 -13W sp2_sp2_11 N3 C14 N2 C11 180.000 5.0 2 -13W sp2_sp2_17 N2 C14 N3 H9 180.000 5.0 2 -13W const_30 C1 C2 C3 C17 180.000 10.0 2 -13W other_tor_1 N4 C17 C3 C2 90.000 10.0 1 -13W const_27 C17 C3 C4 C5 180.000 10.0 2 -13W const_21 C3 C4 C5 C6 0.000 10.0 2 -13W const_19 C7 C5 C6 C1 180.000 10.0 2 -13W sp2_sp2_13 C6 C5 C7 C10 180.000 5.0 2 -13W const_sp2_sp2_2 S1 C10 C7 C5 180.000 5.0 2 -13W const_37 C10 C7 C8 C9 0.000 10.0 2 -13W const_sp2_sp2_9 C7 C8 C9 S1 0.000 5.0 2 -13W sp2_sp3_7 S1 C9 C11 C15 150.000 10.0 6 -13W const_sp2_sp2_7 C8 C9 S1 C10 0.000 5.0 2 -13W const_sp2_sp2_5 C7 C10 S1 C9 0.000 5.0 2 +13W const_0 C6 C1 C2 C3 0.000 0.0 1 +13W const_1 C2 C1 C6 C5 0.000 0.0 1 +13W sp3_sp3_1 C15 C11 C12 C13 180.000 10.0 3 +13W sp2_sp3_1 C14 N2 C11 C15 -120.000 20.0 6 +13W sp3_sp3_2 C9 C11 C15 H11 180.000 10.0 3 +13W sp2_sp3_2 O1 C13 C12 C11 180.000 20.0 6 +13W sp2_sp2_1 O1 C13 N1 C16 0.000 5.0 1 +13W sp2_sp2_2 N3 C14 N1 C16 0.000 5.0 1 +13W sp2_sp3_3 C13 N1 C16 H14 150.000 20.0 6 +13W sp2_sp2_3 N3 C14 N2 C11 180.000 5.0 1 +13W sp2_sp2_4 N2 C14 N3 H9 180.000 5.0 2 +13W const_2 C1 C2 C3 C17 180.000 0.0 1 +13W const_3 C17 C3 C4 C5 180.000 0.0 1 +13W const_4 C3 C4 C5 C6 0.000 0.0 1 +13W const_5 C7 C5 C6 C1 180.000 0.0 1 +13W sp2_sp2_5 C6 C5 C7 C10 180.000 5.0 2 +13W const_6 S1 C10 C7 C5 180.000 0.0 1 +13W const_7 C10 C7 C8 C9 0.000 0.0 1 +13W const_8 C7 C8 C9 S1 0.000 0.0 1 +13W sp2_sp3_4 S1 C9 C11 C15 150.000 20.0 6 +13W const_9 C8 C9 S1 C10 0.000 0.0 1 +13W const_10 C7 C10 S1 C9 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -232,72 +279,98 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -13W chir_1 C11 N2 C9 C12 positive +13W chir_1 C11 N2 C9 C12 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -13W plan-1 C1 0.020 -13W plan-1 C17 0.020 -13W plan-1 C2 0.020 -13W plan-1 C3 0.020 -13W plan-1 C4 0.020 -13W plan-1 C5 0.020 -13W plan-1 C6 0.020 -13W plan-1 C7 0.020 -13W plan-1 H1 0.020 -13W plan-1 H2 0.020 -13W plan-1 H3 0.020 -13W plan-1 H4 0.020 -13W plan-2 C10 0.020 -13W plan-2 C11 0.020 -13W plan-2 C5 0.020 -13W plan-2 C7 0.020 -13W plan-2 C8 0.020 -13W plan-2 C9 0.020 -13W plan-2 H5 0.020 -13W plan-2 H6 0.020 -13W plan-2 S1 0.020 -13W plan-3 C12 0.020 -13W plan-3 C13 0.020 -13W plan-3 N1 0.020 -13W plan-3 O1 0.020 -13W plan-4 C13 0.020 -13W plan-4 C14 0.020 -13W plan-4 C16 0.020 -13W plan-4 N1 0.020 -13W plan-5 C14 0.020 -13W plan-5 N1 0.020 -13W plan-5 N2 0.020 -13W plan-5 N3 0.020 -13W plan-6 C11 0.020 -13W plan-6 C14 0.020 -13W plan-6 H17 0.020 -13W plan-6 N2 0.020 -13W plan-7 C14 0.020 -13W plan-7 H10 0.020 -13W plan-7 H9 0.020 -13W plan-7 N3 0.020 +13W plan-1 C1 0.020 +13W plan-1 C17 0.020 +13W plan-1 C2 0.020 +13W plan-1 C3 0.020 +13W plan-1 C4 0.020 +13W plan-1 C5 0.020 +13W plan-1 C6 0.020 +13W plan-1 C7 0.020 +13W plan-1 H1 0.020 +13W plan-1 H2 0.020 +13W plan-1 H3 0.020 +13W plan-1 H4 0.020 +13W plan-2 C10 0.020 +13W plan-2 C11 0.020 +13W plan-2 C5 0.020 +13W plan-2 C7 0.020 +13W plan-2 C8 0.020 +13W plan-2 C9 0.020 +13W plan-2 H5 0.020 +13W plan-2 H6 0.020 +13W plan-2 S1 0.020 +13W plan-3 C12 0.020 +13W plan-3 C13 0.020 +13W plan-3 N1 0.020 +13W plan-3 O1 0.020 +13W plan-4 C13 0.020 +13W plan-4 C14 0.020 +13W plan-4 C16 0.020 +13W plan-4 N1 0.020 +13W plan-5 C14 0.020 +13W plan-5 N1 0.020 +13W plan-5 N2 0.020 +13W plan-5 N3 0.020 +13W plan-6 C11 0.020 +13W plan-6 C14 0.020 +13W plan-6 H17 0.020 +13W plan-6 N2 0.020 +13W plan-7 C14 0.020 +13W plan-7 H10 0.020 +13W plan-7 H9 0.020 +13W plan-7 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +13W ring-1 C1 YES +13W ring-1 C2 YES +13W ring-1 C3 YES +13W ring-1 C4 YES +13W ring-1 C5 YES +13W ring-1 C6 YES +13W ring-2 C7 YES +13W ring-2 C8 YES +13W ring-2 C9 YES +13W ring-2 S1 YES +13W ring-2 C10 YES +13W ring-3 C11 NO +13W ring-3 C12 NO +13W ring-3 C13 NO +13W ring-3 N1 NO +13W ring-3 C14 NO +13W ring-3 N2 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -13W SMILES ACDLabs 12.01 O=C3N(C(=[N@H])NC(c2scc(c1cc(C#N)ccc1)c2)(C)C3)C -13W InChI InChI 1.03 InChI=1S/C17H16N4OS/c1-17(8-15(22)21(2)16(19)20-17)14-7-13(10-23-14)12-5-3-4-11(6-12)9-18/h3-7,10H,8H2,1-2H3,(H2,19,20)/t17-/m0/s1 -13W InChIKey InChI 1.03 MLNWGLXMDFUREO-KRWDZBQOSA-N -13W SMILES_CANONICAL CACTVS 3.370 CN1C(=N)N[C@@](C)(CC1=O)c2scc(c2)c3cccc(c3)C#N -13W SMILES CACTVS 3.370 CN1C(=N)N[C](C)(CC1=O)c2scc(c2)c3cccc(c3)C#N -13W SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C/1\N[C@](CC(=O)N1C)(C)c2cc(cs2)c3cccc(c3)C#N" -13W SMILES "OpenEye OEToolkits" 1.7.6 CC1(CC(=O)N(C(=N)N1)C)c2cc(cs2)c3cccc(c3)C#N +13W SMILES ACDLabs 12.01 "O=C3N(C(=[N@H])NC(c2scc(c1cc(C#N)ccc1)c2)(C)C3)C" +13W InChI InChI 1.03 "InChI=1S/C17H16N4OS/c1-17(8-15(22)21(2)16(19)20-17)14-7-13(10-23-14)12-5-3-4-11(6-12)9-18/h3-7,10H,8H2,1-2H3,(H2,19,20)/t17-/m0/s1" +13W InChIKey InChI 1.03 MLNWGLXMDFUREO-KRWDZBQOSA-N +13W SMILES_CANONICAL CACTVS 3.370 "CN1C(=N)N[C@@](C)(CC1=O)c2scc(c2)c3cccc(c3)C#N" +13W SMILES CACTVS 3.370 "CN1C(=N)N[C](C)(CC1=O)c2scc(c2)c3cccc(c3)C#N" +13W SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C/1\N[C@](CC(=O)N1C)(C)c2cc(cs2)c3cccc(c3)C#N" +13W SMILES "OpenEye OEToolkits" 1.7.6 "CC1(CC(=O)N(C(=N)N1)C)c2cc(cs2)c3cccc(c3)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -13W acedrg 243 "dictionary generator" -13W acedrg_database 11 "data source" -13W rdkit 2017.03.2 "Chemoinformatics tool" -13W refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +13W acedrg 326 "dictionary generator" +13W acedrg_database 12 "data source" +13W rdkit 2023.03.3 "Chemoinformatics tool" +13W servalcat 0.4.120 'optimization tool' diff --git a/1/14Q.cif b/1/14Q.cif index 57106029f..2c517e6e2 100644 --- a/1/14Q.cif +++ b/1/14Q.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,136 +7,195 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -14Q 14Q 5-{3-[3-(1,3-benzodioxol-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}-6-ethylpyrimidine-2,4-diamine NON-POLYMER 52 30 . -# +14Q 14Q "5-{3-[3-(1,3-benzodioxol-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}-6-ethylpyrimidine-2,4-diamine" NON-POLYMER 52 30 . + data_comp_14Q -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -14Q CAY C CH3 0 -12.090 15.274 3.969 -14Q CAH C CH2 0 -12.236 16.767 3.801 -14Q C4 C CR6 0 -13.476 17.159 3.041 -14Q N3 N NRD6 0 -14.488 17.632 3.790 -14Q C2 C CR6 0 -15.640 18.005 3.177 -14Q NAG N NH2 0 -16.628 18.474 3.944 -14Q N1 N NRD6 0 -15.859 17.937 1.849 -14Q C6 C CR6 0 -14.870 17.467 1.074 -14Q NAI N NH2 0 -15.097 17.402 -0.249 -14Q C5 C CR6 0 -13.627 17.056 1.660 -14Q CAJ C CSP 0 -12.559 16.551 0.835 -14Q CAK C CSP 0 -11.632 16.120 0.216 -14Q CAL C CH2 0 -10.476 15.569 -0.496 -14Q CAM C CR6 0 -9.274 15.453 0.430 -14Q CAR C CR16 0 -9.333 14.651 1.568 -14Q CAN C CR16 0 -8.096 16.138 0.155 -14Q CAO C CR6 0 -6.995 16.035 0.998 -14Q OAZ O O2 0 -5.889 16.763 0.600 -14Q CBA C CH3 0 -4.829 17.013 1.523 -14Q CAP C CR16 0 -7.064 15.226 2.132 -14Q CAQ C CR6 0 -8.242 14.527 2.433 -14Q CAS C CR6 0 -8.324 13.664 3.643 -14Q CAX C CR16 0 -8.830 12.354 3.543 -14Q CAW C CR56 0 -8.883 11.601 4.684 -14Q OBB O O2 0 -9.335 10.309 4.828 -14Q CBC C CH2 0 -9.279 10.036 6.229 -14Q OBD O O2 0 -8.621 11.126 6.876 -14Q CAV C CR56 0 -8.458 12.088 5.906 -14Q CAU C CR16 0 -7.960 13.353 6.040 -14Q CAT C CR16 0 -7.897 14.142 4.887 -14Q H1 H H 0 -11.262 15.080 4.440 -14Q H2 H H 0 -12.072 14.848 3.096 -14Q H3 H H 0 -12.841 14.930 4.481 -14Q H4 H H 0 -11.448 17.114 3.331 -14Q H5 H H 0 -12.259 17.184 4.689 -14Q H6 H H 0 -16.507 18.564 4.810 -14Q H7 H H 0 -17.398 18.692 3.583 -14Q H8 H H 0 -15.306 18.129 -0.693 -14Q H9 H H 0 -15.035 16.632 -0.665 -14Q H10 H H 0 -10.244 16.143 -1.252 -14Q H11 H H 0 -10.690 14.684 -0.848 -14Q H12 H H 0 -10.131 14.185 1.758 -14Q H13 H H 0 -8.045 16.683 -0.615 -14Q H14 H H 0 -4.378 16.179 1.730 -14Q H15 H H 0 -5.192 17.397 2.338 -14Q H16 H H 0 -4.197 17.634 1.126 -14Q H17 H H 0 -6.318 15.150 2.708 -14Q H18 H H 0 -9.126 12.005 2.714 -14Q H19 H H 0 -8.784 9.206 6.388 -14Q H20 H H 0 -10.184 9.932 6.586 -14Q H21 H H 0 -7.672 13.680 6.870 -14Q H22 H H 0 -7.556 15.024 4.951 +14Q CAY CAY C CH3 0 3.167 0.770 1.453 +14Q CAH CAH C CH2 0 2.817 -0.699 1.338 +14Q C4 C4 C CR6 0 3.692 -1.457 0.378 +14Q N3 N3 N N20 0 4.760 -2.071 0.918 +14Q C2 C2 C CR6 0 5.569 -2.762 0.087 +14Q NAG NAG N NH2 0 6.639 -3.377 0.639 +14Q N1 N1 N N20 0 5.413 -2.896 -1.241 +14Q C6 C6 C CR6 0 4.356 -2.291 -1.802 +14Q NAI NAI N NH2 0 4.215 -2.436 -3.130 +14Q C5 C5 C CR6 0 3.448 -1.540 -0.993 +14Q CAJ CAJ C CSP 0 2.311 -0.884 -1.580 +14Q CAK CAK C CSP 0 1.360 -0.326 -2.041 +14Q CAL CAL C CH2 0 0.186 0.383 -2.559 +14Q CAM CAM C CR6 0 -0.563 1.080 -1.431 +14Q CAR CAR C CR16 0 -1.723 0.533 -0.899 +14Q CAN CAN C CR16 0 -0.072 2.262 -0.900 +14Q CAO CAO C CR6 0 -0.739 2.902 0.137 +14Q OAZ OAZ O O 0 -0.411 4.095 0.797 +14Q CBA CBA C CH3 0 0.734 4.869 0.422 +14Q CAP CAP C CR16 0 -1.906 2.346 0.647 +14Q CAQ CAQ C CR6 0 -2.451 1.163 0.121 +14Q CAS CAS C CR6 0 -3.701 0.552 0.694 +14Q CAX CAX C CR16 0 -3.920 -0.837 0.630 +14Q CAW CAW C CR56 0 -5.088 -1.332 1.146 +14Q OBB OBB O O 0 -5.487 -2.648 1.215 +14Q CBC CBC C CH2 0 -6.788 -2.629 1.803 +14Q OBD OBD O O 0 -7.123 -1.278 2.120 +14Q CAV CAV C CR56 0 -6.058 -0.520 1.687 +14Q CAU CAU C CR16 0 -5.905 0.832 1.741 +14Q CAT CAT C CR16 0 -4.720 1.356 1.221 +14Q H1 H1 H H 0 2.567 1.197 2.084 +14Q H2 H2 H H 0 3.078 1.194 0.585 +14Q H3 H3 H H 0 4.081 0.862 1.765 +14Q H4 H4 H H 0 2.893 -1.106 2.228 +14Q H5 H5 H H 0 1.878 -0.803 1.079 +14Q H6 H6 H H 0 6.786 -3.320 1.503 +14Q H7 H7 H H 0 7.195 -3.838 0.138 +14Q H8 H8 H H 0 4.801 -2.907 -3.581 +14Q H9 H9 H H 0 3.552 -2.071 -3.566 +14Q H10 H10 H H 0 0.477 1.048 -3.219 +14Q H11 H11 H H 0 -0.407 -0.258 -3.006 +14Q H12 H12 H H 0 -2.050 -0.262 -1.280 +14Q H13 H13 H H 0 0.724 2.627 -1.253 +14Q H14 H14 H H 0 1.538 4.336 0.537 +14Q H15 H15 H H 0 0.788 5.659 0.985 +14Q H16 H16 H H 0 0.653 5.139 -0.507 +14Q H17 H17 H H 0 -2.351 2.796 1.351 +14Q H18 H18 H H 0 -3.268 -1.427 0.280 +14Q H19 H19 H H 0 -6.794 -3.175 2.617 +14Q H20 H20 H H 0 -7.444 -2.998 1.176 +14Q H21 H21 H H 0 -6.567 1.387 2.106 +14Q H22 H22 H H 0 -4.600 2.292 1.252 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +14Q CAY C(CC[6a]HH)(H)3 +14Q CAH C(C[6a]C[6a]N[6a])(CH3)(H)2 +14Q C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH){1|N<2>,2|N<3>} +14Q N3 N[6a](C[6a]C[6a]C)(C[6a]N[6a]N){1|C<2>,1|C<3>} +14Q C2 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|C<4>,1|N<3>} +14Q NAG N(C[6a]N[6a]2)(H)2 +14Q N1 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +14Q C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<4>,1|N<2>,1|N<3>} +14Q NAI N(C[6a]C[6a]N[6a])(H)2 +14Q C5 C[6a](C[6a]N[6a]C)(C[6a]N[6a]N)(CC){1|C<3>} +14Q CAJ C(C[6a]C[6a]2)(CC) +14Q CAK C(CC[6a]HH)(CC[6a]) +14Q CAL C(C[6a]C[6a]2)(CC)(H)2 +14Q CAM C[6a](C[6a]C[6a]H)2(CCHH){1|O<2>,2|C<3>} +14Q CAR C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +14Q CAN C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +14Q CAO C[6a](C[6a]C[6a]H)2(OC){1|C<4>,2|C<3>} +14Q OAZ O(C[6a]C[6a]2)(CH3) +14Q CBA C(OC[6a])(H)3 +14Q CAP C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(H){2|H<1>,3|C<3>} +14Q CAQ C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>} +14Q CAS C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]2)(C[6a]C[6a]H){1|O<2>,3|C<3>,3|H<1>} +14Q CAX C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]2)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>} +14Q CAW C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(O[5]C[5]){2|C<3>,3|H<1>} +14Q OBB O[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH){1|H<1>,2|C<3>} +14Q CBC C[5](O[5]C[5,6a])2(H)2{2|C<3>} +14Q OBD O[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH){1|H<1>,2|C<3>} +14Q CAV C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(O[5]C[5]){1|C<3>,4|H<1>} +14Q CAU C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(H){1|C<4>,1|O<2>,2|C<3>} +14Q CAT C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]2)(H){1|H<1>,1|O<2>,3|C<3>} +14Q H1 H(CCHH) +14Q H2 H(CCHH) +14Q H3 H(CCHH) +14Q H4 H(CC[6a]CH) +14Q H5 H(CC[6a]CH) +14Q H6 H(NC[6a]H) +14Q H7 H(NC[6a]H) +14Q H8 H(NC[6a]H) +14Q H9 H(NC[6a]H) +14Q H10 H(CC[6a]CH) +14Q H11 H(CC[6a]CH) +14Q H12 H(C[6a]C[6a]2) +14Q H13 H(C[6a]C[6a]2) +14Q H14 H(CHHO) +14Q H15 H(CHHO) +14Q H16 H(CHHO) +14Q H17 H(C[6a]C[6a]2) +14Q H18 H(C[6a]C[5,6a]C[6a]) +14Q H19 H(C[5]O[5]2H) +14Q H20 H(C[5]O[5]2H) +14Q H21 H(C[6a]C[5,6a]C[6a]) +14Q H22 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -14Q CAL CAM SINGLE n 1.520 0.0100 1.520 0.0100 -14Q CAK CAL SINGLE n 1.466 0.0100 1.466 0.0100 -14Q C6 NAI SINGLE n 1.343 0.0100 1.343 0.0100 -14Q CAM CAN SINGLE y 1.386 0.0100 1.386 0.0100 -14Q CAN CAO DOUBLE y 1.386 0.0100 1.386 0.0100 -14Q CAM CAR DOUBLE y 1.390 0.0100 1.390 0.0100 -14Q CAJ CAK TRIPLE n 1.195 0.0100 1.195 0.0100 -14Q CAO OAZ SINGLE n 1.375 0.0133 1.375 0.0133 -14Q OAZ CBA SINGLE n 1.424 0.0117 1.424 0.0117 -14Q CAO CAP SINGLE y 1.387 0.0100 1.387 0.0100 -14Q C5 CAJ SINGLE n 1.439 0.0120 1.439 0.0120 -14Q C6 C5 SINGLE y 1.433 0.0100 1.433 0.0100 -14Q N1 C6 DOUBLE y 1.339 0.0100 1.339 0.0100 -14Q CAR CAQ SINGLE y 1.395 0.0100 1.395 0.0100 -14Q CAP CAQ DOUBLE y 1.398 0.0100 1.398 0.0100 -14Q C4 C5 DOUBLE y 1.376 0.0200 1.376 0.0200 -14Q C2 N1 SINGLE y 1.342 0.0100 1.342 0.0100 -14Q CAQ CAS SINGLE n 1.487 0.0100 1.487 0.0100 -14Q CAS CAX DOUBLE y 1.403 0.0100 1.403 0.0100 -14Q CAX CAW SINGLE y 1.365 0.0100 1.365 0.0100 -14Q C4 N3 SINGLE y 1.339 0.0100 1.339 0.0100 -14Q CAH C4 SINGLE n 1.504 0.0100 1.504 0.0100 -14Q CAS CAT SINGLE y 1.395 0.0100 1.395 0.0100 -14Q N3 C2 DOUBLE y 1.350 0.0100 1.350 0.0100 -14Q C2 NAG SINGLE n 1.334 0.0100 1.334 0.0100 -14Q CAY CAH SINGLE n 1.509 0.0200 1.509 0.0200 -14Q CAW OBB SINGLE n 1.377 0.0100 1.377 0.0100 -14Q CAW CAV DOUBLE y 1.379 0.0100 1.379 0.0100 -14Q OBB CBC SINGLE n 1.428 0.0104 1.428 0.0104 -14Q CAU CAT DOUBLE y 1.395 0.0100 1.395 0.0100 -14Q CAV CAU SINGLE y 1.363 0.0100 1.363 0.0100 -14Q OBD CAV SINGLE n 1.376 0.0100 1.376 0.0100 -14Q CBC OBD SINGLE n 1.428 0.0104 1.428 0.0104 -14Q CAY H1 SINGLE n 1.089 0.0100 0.972 0.0140 -14Q CAY H2 SINGLE n 1.089 0.0100 0.972 0.0140 -14Q CAY H3 SINGLE n 1.089 0.0100 0.972 0.0140 -14Q CAH H4 SINGLE n 1.089 0.0100 0.981 0.0150 -14Q CAH H5 SINGLE n 1.089 0.0100 0.981 0.0150 -14Q NAG H6 SINGLE n 1.016 0.0100 0.877 0.0200 -14Q NAG H7 SINGLE n 1.016 0.0100 0.877 0.0200 -14Q NAI H8 SINGLE n 1.016 0.0100 0.877 0.0200 -14Q NAI H9 SINGLE n 1.016 0.0100 0.877 0.0200 -14Q CAL H10 SINGLE n 1.089 0.0100 0.977 0.0103 -14Q CAL H11 SINGLE n 1.089 0.0100 0.977 0.0103 -14Q CAR H12 SINGLE n 1.082 0.0130 0.944 0.0200 -14Q CAN H13 SINGLE n 1.082 0.0130 0.945 0.0164 -14Q CBA H14 SINGLE n 1.089 0.0100 0.971 0.0157 -14Q CBA H15 SINGLE n 1.089 0.0100 0.971 0.0157 -14Q CBA H16 SINGLE n 1.089 0.0100 0.971 0.0157 -14Q CAP H17 SINGLE n 1.082 0.0130 0.946 0.0100 -14Q CAX H18 SINGLE n 1.082 0.0130 0.947 0.0100 -14Q CBC H19 SINGLE n 1.089 0.0100 0.979 0.0146 -14Q CBC H20 SINGLE n 1.089 0.0100 0.979 0.0146 -14Q CAU H21 SINGLE n 1.082 0.0130 0.937 0.0107 -14Q CAT H22 SINGLE n 1.082 0.0130 0.948 0.0100 +14Q CAL CAM SINGLE n 1.521 0.0100 1.521 0.0100 +14Q CAK CAL SINGLE n 1.466 0.0100 1.466 0.0100 +14Q C6 NAI SINGLE n 1.340 0.0100 1.340 0.0100 +14Q CAM CAN SINGLE y 1.388 0.0100 1.388 0.0100 +14Q CAN CAO DOUBLE y 1.384 0.0108 1.384 0.0108 +14Q CAM CAR DOUBLE y 1.388 0.0127 1.388 0.0127 +14Q CAJ CAK TRIPLE n 1.195 0.0153 1.195 0.0153 +14Q CAO OAZ SINGLE n 1.377 0.0177 1.377 0.0177 +14Q OAZ CBA SINGLE n 1.424 0.0142 1.424 0.0142 +14Q CAO CAP SINGLE y 1.389 0.0100 1.389 0.0100 +14Q C5 CAJ SINGLE n 1.437 0.0100 1.437 0.0100 +14Q C6 C5 SINGLE y 1.426 0.0115 1.426 0.0115 +14Q N1 C6 DOUBLE y 1.340 0.0100 1.340 0.0100 +14Q CAR CAQ SINGLE y 1.396 0.0100 1.396 0.0100 +14Q CAP CAQ DOUBLE y 1.398 0.0100 1.398 0.0100 +14Q C4 C5 DOUBLE y 1.392 0.0100 1.392 0.0100 +14Q C2 N1 SINGLE y 1.343 0.0100 1.343 0.0100 +14Q CAQ CAS SINGLE n 1.487 0.0100 1.487 0.0100 +14Q CAS CAX DOUBLE y 1.400 0.0100 1.400 0.0100 +14Q CAX CAW SINGLE y 1.369 0.0100 1.369 0.0100 +14Q C4 N3 SINGLE y 1.344 0.0128 1.344 0.0128 +14Q CAH C4 SINGLE n 1.501 0.0100 1.501 0.0100 +14Q CAS CAT SINGLE y 1.394 0.0100 1.394 0.0100 +14Q N3 C2 DOUBLE y 1.350 0.0100 1.350 0.0100 +14Q C2 NAG SINGLE n 1.350 0.0100 1.350 0.0100 +14Q CAY CAH SINGLE n 1.512 0.0200 1.512 0.0200 +14Q CAW OBB SINGLE n 1.377 0.0100 1.377 0.0100 +14Q CAW CAV DOUBLE y 1.379 0.0100 1.379 0.0100 +14Q OBB CBC SINGLE n 1.428 0.0111 1.428 0.0111 +14Q CAU CAT DOUBLE y 1.396 0.0100 1.396 0.0100 +14Q CAV CAU SINGLE y 1.364 0.0101 1.364 0.0101 +14Q OBD CAV SINGLE n 1.377 0.0100 1.377 0.0100 +14Q CBC OBD SINGLE n 1.428 0.0111 1.428 0.0111 +14Q CAY H1 SINGLE n 1.092 0.0100 0.970 0.0138 +14Q CAY H2 SINGLE n 1.092 0.0100 0.970 0.0138 +14Q CAY H3 SINGLE n 1.092 0.0100 0.970 0.0138 +14Q CAH H4 SINGLE n 1.092 0.0100 0.981 0.0200 +14Q CAH H5 SINGLE n 1.092 0.0100 0.981 0.0200 +14Q NAG H6 SINGLE n 1.013 0.0120 0.877 0.0200 +14Q NAG H7 SINGLE n 1.013 0.0120 0.877 0.0200 +14Q NAI H8 SINGLE n 1.013 0.0120 0.875 0.0200 +14Q NAI H9 SINGLE n 1.013 0.0120 0.875 0.0200 +14Q CAL H10 SINGLE n 1.092 0.0100 0.981 0.0102 +14Q CAL H11 SINGLE n 1.092 0.0100 0.981 0.0102 +14Q CAR H12 SINGLE n 1.085 0.0150 0.943 0.0173 +14Q CAN H13 SINGLE n 1.085 0.0150 0.945 0.0144 +14Q CBA H14 SINGLE n 1.092 0.0100 0.971 0.0159 +14Q CBA H15 SINGLE n 1.092 0.0100 0.971 0.0159 +14Q CBA H16 SINGLE n 1.092 0.0100 0.971 0.0159 +14Q CAP H17 SINGLE n 1.085 0.0150 0.946 0.0105 +14Q CAX H18 SINGLE n 1.085 0.0150 0.947 0.0100 +14Q CBC H19 SINGLE n 1.092 0.0100 0.980 0.0160 +14Q CBC H20 SINGLE n 1.092 0.0100 0.980 0.0160 +14Q CAU H21 SINGLE n 1.085 0.0150 0.938 0.0110 +14Q CAT H22 SINGLE n 1.085 0.0150 0.945 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -145,97 +203,98 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -14Q CAH CAY H1 109.510 1.50 -14Q CAH CAY H2 109.510 1.50 -14Q CAH CAY H3 109.510 1.50 -14Q H1 CAY H2 109.417 1.50 -14Q H1 CAY H3 109.417 1.50 -14Q H2 CAY H3 109.417 1.50 -14Q C4 CAH CAY 113.109 2.01 -14Q C4 CAH H4 108.900 1.50 -14Q C4 CAH H5 108.900 1.50 -14Q CAY CAH H4 108.961 1.50 -14Q CAY CAH H5 108.961 1.50 -14Q H4 CAH H5 107.833 1.50 -14Q C5 C4 N3 120.348 1.50 -14Q C5 C4 CAH 123.654 3.00 -14Q N3 C4 CAH 115.998 1.50 -14Q C4 N3 C2 117.291 1.50 -14Q N1 C2 N3 124.155 1.50 -14Q N1 C2 NAG 117.794 1.50 -14Q N3 C2 NAG 118.051 1.50 -14Q C2 NAG H6 119.826 1.50 -14Q C2 NAG H7 119.826 1.50 -14Q H6 NAG H7 120.348 1.96 -14Q C6 N1 C2 117.338 1.50 -14Q NAI C6 C5 121.629 1.50 -14Q NAI C6 N1 117.395 1.55 -14Q C5 C6 N1 120.975 1.50 -14Q C6 NAI H8 119.860 1.50 -14Q C6 NAI H9 119.860 1.50 -14Q H8 NAI H9 120.280 1.85 -14Q CAJ C5 C6 120.054 1.50 -14Q CAJ C5 C4 120.054 1.50 -14Q C6 C5 C4 119.892 1.50 -14Q CAK CAJ C5 176.822 1.59 -14Q CAL CAK CAJ 180.000 3.00 -14Q CAM CAL CAK 110.391 2.26 -14Q CAM CAL H10 108.985 1.50 -14Q CAM CAL H11 108.985 1.50 -14Q CAK CAL H10 110.098 1.50 -14Q CAK CAL H11 110.098 1.50 -14Q H10 CAL H11 107.820 1.50 -14Q CAL CAM CAN 120.543 1.50 -14Q CAL CAM CAR 120.543 1.50 -14Q CAN CAM CAR 118.913 1.50 -14Q CAM CAR CAQ 121.786 1.50 -14Q CAM CAR H12 118.927 1.50 -14Q CAQ CAR H12 119.286 1.50 -14Q CAM CAN CAO 120.560 1.50 -14Q CAM CAN H13 119.585 1.50 -14Q CAO CAN H13 119.855 1.50 -14Q CAN CAO OAZ 119.893 3.00 -14Q CAN CAO CAP 119.945 1.50 -14Q OAZ CAO CAP 120.162 3.00 -14Q CAO OAZ CBA 117.529 1.50 -14Q OAZ CBA H14 109.428 1.50 -14Q OAZ CBA H15 109.428 1.50 -14Q OAZ CBA H16 109.428 1.50 -14Q H14 CBA H15 109.509 1.50 -14Q H14 CBA H16 109.509 1.50 -14Q H15 CBA H16 109.509 1.50 -14Q CAO CAP CAQ 120.105 1.50 -14Q CAO CAP H17 119.888 1.50 -14Q CAQ CAP H17 120.007 1.50 -14Q CAR CAQ CAP 118.690 1.50 -14Q CAR CAQ CAS 120.655 1.52 -14Q CAP CAQ CAS 120.655 1.52 -14Q CAQ CAS CAX 120.188 1.50 -14Q CAQ CAS CAT 120.270 1.50 -14Q CAX CAS CAT 119.542 1.50 -14Q CAS CAX CAW 117.556 1.50 -14Q CAS CAX H18 121.311 1.50 -14Q CAW CAX H18 121.133 1.50 -14Q CAX CAW OBB 127.983 1.50 -14Q CAX CAW CAV 122.167 1.50 -14Q OBB CAW CAV 109.850 1.50 -14Q CAW OBB CBC 105.409 1.50 -14Q OBB CBC OBD 108.187 1.50 -14Q OBB CBC H19 109.983 1.50 -14Q OBB CBC H20 109.983 1.50 -14Q OBD CBC H19 109.983 1.50 -14Q OBD CBC H20 109.983 1.50 -14Q H19 CBC H20 108.633 1.82 -14Q CAV OBD CBC 105.409 1.50 -14Q CAW CAV CAU 121.838 1.50 -14Q CAW CAV OBD 109.929 1.50 -14Q CAU CAV OBD 128.233 1.50 -14Q CAT CAU CAV 117.063 1.50 -14Q CAT CAU H21 121.369 1.50 -14Q CAV CAU H21 121.567 1.50 -14Q CAS CAT CAU 121.833 1.50 -14Q CAS CAT H22 119.133 1.50 -14Q CAU CAT H22 119.033 1.50 +14Q CAH CAY H1 109.516 1.50 +14Q CAH CAY H2 109.516 1.50 +14Q CAH CAY H3 109.516 1.50 +14Q H1 CAY H2 109.418 1.57 +14Q H1 CAY H3 109.418 1.57 +14Q H2 CAY H3 109.418 1.57 +14Q C4 CAH CAY 112.756 3.00 +14Q C4 CAH H4 108.956 1.50 +14Q C4 CAH H5 108.956 1.50 +14Q CAY CAH H4 109.226 3.00 +14Q CAY CAH H5 109.226 3.00 +14Q H4 CAH H5 106.738 3.00 +14Q C5 C4 N3 120.490 1.50 +14Q C5 C4 CAH 122.658 1.50 +14Q N3 C4 CAH 116.852 2.16 +14Q C4 N3 C2 116.811 1.50 +14Q N1 C2 N3 125.941 1.50 +14Q N1 C2 NAG 116.812 1.50 +14Q N3 C2 NAG 117.248 1.50 +14Q C2 NAG H6 119.879 3.00 +14Q C2 NAG H7 119.879 3.00 +14Q H6 NAG H7 120.242 3.00 +14Q C6 N1 C2 116.740 1.50 +14Q NAI C6 C5 122.435 1.50 +14Q NAI C6 N1 117.095 1.50 +14Q C5 C6 N1 120.470 1.50 +14Q C6 NAI H8 119.897 3.00 +14Q C6 NAI H9 119.897 3.00 +14Q H8 NAI H9 120.206 3.00 +14Q CAJ C5 C6 120.298 1.50 +14Q CAJ C5 C4 120.153 2.34 +14Q C6 C5 C4 119.549 2.35 +14Q CAK CAJ C5 180.000 3.00 +14Q CAL CAK CAJ 180.000 3.00 +14Q CAM CAL CAK 111.099 3.00 +14Q CAM CAL H10 109.027 1.50 +14Q CAM CAL H11 109.027 1.50 +14Q CAK CAL H10 108.778 1.50 +14Q CAK CAL H11 108.778 1.50 +14Q H10 CAL H11 108.071 1.50 +14Q CAL CAM CAN 120.374 1.50 +14Q CAL CAM CAR 120.768 2.39 +14Q CAN CAM CAR 118.858 1.50 +14Q CAM CAR CAQ 121.636 1.50 +14Q CAM CAR H12 119.032 1.50 +14Q CAQ CAR H12 119.332 1.50 +14Q CAM CAN CAO 120.614 1.50 +14Q CAM CAN H13 119.609 1.50 +14Q CAO CAN H13 119.777 1.50 +14Q CAN CAO OAZ 120.145 3.00 +14Q CAN CAO CAP 120.053 1.50 +14Q OAZ CAO CAP 119.803 3.00 +14Q CAO OAZ CBA 117.513 1.50 +14Q OAZ CBA H14 109.437 1.50 +14Q OAZ CBA H15 109.437 1.50 +14Q OAZ CBA H16 109.437 1.50 +14Q H14 CBA H15 109.501 1.55 +14Q H14 CBA H16 109.501 1.55 +14Q H15 CBA H16 109.501 1.55 +14Q CAO CAP CAQ 120.116 1.50 +14Q CAO CAP H17 119.924 1.50 +14Q CAQ CAP H17 119.960 1.50 +14Q CAR CAQ CAP 118.724 1.70 +14Q CAR CAQ CAS 120.885 1.50 +14Q CAP CAQ CAS 120.391 2.79 +14Q CAQ CAS CAX 119.676 1.50 +14Q CAQ CAS CAT 120.591 1.50 +14Q CAX CAS CAT 119.730 1.50 +14Q CAS CAX CAW 117.277 1.50 +14Q CAS CAX H18 121.454 1.50 +14Q CAW CAX H18 121.269 1.50 +14Q CAX CAW OBB 127.874 1.50 +14Q CAX CAW CAV 122.320 1.50 +14Q OBB CAW CAV 109.806 1.50 +14Q CAW OBB CBC 105.344 1.50 +14Q OBB CBC OBD 108.132 1.50 +14Q OBB CBC H19 109.979 1.50 +14Q OBB CBC H20 109.979 1.50 +14Q OBD CBC H19 109.979 1.50 +14Q OBD CBC H20 109.979 1.50 +14Q H19 CBC H20 108.711 3.00 +14Q CAV OBD CBC 105.344 1.50 +14Q CAW CAV CAU 121.864 1.50 +14Q CAW CAV OBD 109.835 1.50 +14Q CAU CAV OBD 128.300 1.50 +14Q CAT CAU CAV 116.864 1.50 +14Q CAT CAU H21 121.496 1.50 +14Q CAV CAU H21 121.640 1.50 +14Q CAS CAT CAU 121.945 1.50 +14Q CAS CAT H22 119.056 1.50 +14Q CAU CAT H22 118.999 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -246,105 +305,134 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -14Q sp3_sp3_14 C4 CAH CAY H1 180.000 10.0 3 -14Q other_tor_1 C5 CAJ CAK CAL 180.000 10.0 1 -14Q sp3_sp3_7 CAJ CAK CAL CAM 180.000 10.0 3 -14Q sp2_sp3_2 CAN CAM CAL CAK -90.000 10.0 6 -14Q const_57 CAL CAM CAR CAQ 180.000 10.0 2 -14Q const_17 CAL CAM CAN CAO 180.000 10.0 2 -14Q const_31 CAP CAQ CAR CAM 0.000 10.0 2 -14Q const_20 CAM CAN CAO OAZ 180.000 10.0 2 -14Q sp2_sp2_9 CAN CAO OAZ CBA 180.000 5.0 2 -14Q const_25 OAZ CAO CAP CAQ 180.000 10.0 2 -14Q sp3_sp3_11 H14 CBA OAZ CAO -60.000 10.0 3 -14Q const_27 CAO CAP CAQ CAR 0.000 10.0 2 -14Q sp2_sp3_8 C5 C4 CAH CAY -90.000 10.0 6 -14Q sp2_sp2_11 CAR CAQ CAS CAX 180.000 5.0 2 -14Q const_37 CAQ CAS CAX CAW 180.000 10.0 2 -14Q const_63 CAQ CAS CAT CAU 180.000 10.0 2 -14Q const_41 OBB CAW CAX CAS 180.000 10.0 2 -14Q sp2_sp2_2 CAX CAW OBB CBC 180.000 5.0 2 -14Q const_43 CAU CAV CAW CAX 0.000 10.0 2 -14Q sp3_sp3_1 OBD CBC OBB CAW -60.000 10.0 3 -14Q sp3_sp3_4 OBB CBC OBD CAV 60.000 10.0 3 -14Q sp2_sp2_3 CAW CAV OBD CBC 0.000 5.0 2 -14Q const_47 CAT CAU CAV CAW 0.000 10.0 2 -14Q const_51 CAS CAT CAU CAV 0.000 10.0 2 -14Q const_60 CAH C4 N3 C2 180.000 10.0 2 -14Q const_sp2_sp2_4 CAH C4 C5 CAJ 0.000 5.0 2 -14Q const_14 NAG C2 N3 C4 180.000 10.0 2 -14Q sp2_sp2_15 N1 C2 NAG H6 180.000 5.0 2 -14Q const_12 NAG C2 N1 C6 180.000 10.0 2 -14Q const_10 NAI C6 N1 C2 180.000 10.0 2 -14Q sp2_sp2_5 C5 C6 NAI H8 180.000 5.0 2 -14Q const_sp2_sp2_8 CAJ C5 C6 NAI 0.000 5.0 2 -14Q other_tor_2 CAK CAJ C5 C6 90.000 10.0 1 +14Q sp3_sp3_1 C4 CAH CAY H1 180.000 10.0 3 +14Q sp2_sp3_1 CAN CAM CAL CAK -90.000 20.0 6 +14Q const_0 CAL CAM CAR CAQ 180.000 0.0 1 +14Q const_1 CAL CAM CAN CAO 180.000 0.0 1 +14Q const_2 CAP CAQ CAR CAM 0.000 0.0 1 +14Q const_3 CAM CAN CAO OAZ 180.000 0.0 1 +14Q sp2_sp2_1 CAN CAO OAZ CBA 180.000 5.0 2 +14Q const_4 OAZ CAO CAP CAQ 180.000 0.0 1 +14Q sp2_sp3_2 H14 CBA OAZ CAO -60.000 20.0 3 +14Q const_5 CAO CAP CAQ CAR 0.000 0.0 1 +14Q sp2_sp3_3 C5 C4 CAH CAY -90.000 20.0 6 +14Q sp2_sp2_2 CAR CAQ CAS CAX 180.000 5.0 2 +14Q const_6 CAQ CAS CAX CAW 180.000 0.0 1 +14Q const_7 CAQ CAS CAT CAU 180.000 0.0 1 +14Q const_8 OBB CAW CAX CAS 180.000 0.0 1 +14Q sp2_sp2_3 CAX CAW OBB CBC 180.000 5.0 1 +14Q const_9 CAU CAV CAW CAX 0.000 0.0 1 +14Q sp2_sp3_4 OBD CBC OBB CAW -60.000 20.0 3 +14Q sp2_sp3_5 OBB CBC OBD CAV 60.000 20.0 3 +14Q sp2_sp2_4 CAW CAV OBD CBC 0.000 5.0 1 +14Q const_10 CAT CAU CAV CAW 0.000 0.0 1 +14Q const_11 CAS CAT CAU CAV 0.000 0.0 1 +14Q const_12 CAH C4 N3 C2 180.000 0.0 1 +14Q const_13 CAH C4 C5 CAJ 0.000 0.0 1 +14Q const_14 NAG C2 N3 C4 180.000 0.0 1 +14Q sp2_sp2_5 N1 C2 NAG H6 180.000 5.0 2 +14Q const_15 NAG C2 N1 C6 180.000 0.0 1 +14Q const_16 NAI C6 N1 C2 180.000 0.0 1 +14Q sp2_sp2_6 C5 C6 NAI H8 180.000 5.0 2 +14Q const_17 CAJ C5 C6 NAI 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -14Q plan-1 CAL 0.020 -14Q plan-1 CAM 0.020 -14Q plan-1 CAN 0.020 -14Q plan-1 CAO 0.020 -14Q plan-1 CAP 0.020 -14Q plan-1 CAQ 0.020 -14Q plan-1 CAR 0.020 -14Q plan-1 CAS 0.020 -14Q plan-1 H12 0.020 -14Q plan-1 H13 0.020 -14Q plan-1 H17 0.020 -14Q plan-1 OAZ 0.020 -14Q plan-2 CAQ 0.020 -14Q plan-2 CAS 0.020 -14Q plan-2 CAT 0.020 -14Q plan-2 CAU 0.020 -14Q plan-2 CAV 0.020 -14Q plan-2 CAW 0.020 -14Q plan-2 CAX 0.020 -14Q plan-2 H18 0.020 -14Q plan-2 H21 0.020 -14Q plan-2 H22 0.020 -14Q plan-2 OBB 0.020 -14Q plan-2 OBD 0.020 -14Q plan-3 C2 0.020 -14Q plan-3 C4 0.020 -14Q plan-3 C5 0.020 -14Q plan-3 C6 0.020 -14Q plan-3 CAH 0.020 -14Q plan-3 CAJ 0.020 -14Q plan-3 N1 0.020 -14Q plan-3 N3 0.020 -14Q plan-3 NAG 0.020 -14Q plan-3 NAI 0.020 -14Q plan-4 C2 0.020 -14Q plan-4 H6 0.020 -14Q plan-4 H7 0.020 -14Q plan-4 NAG 0.020 -14Q plan-5 C6 0.020 -14Q plan-5 H8 0.020 -14Q plan-5 H9 0.020 -14Q plan-5 NAI 0.020 +14Q plan-1 CAL 0.020 +14Q plan-1 CAM 0.020 +14Q plan-1 CAN 0.020 +14Q plan-1 CAO 0.020 +14Q plan-1 CAP 0.020 +14Q plan-1 CAQ 0.020 +14Q plan-1 CAR 0.020 +14Q plan-1 CAS 0.020 +14Q plan-1 H12 0.020 +14Q plan-1 H13 0.020 +14Q plan-1 H17 0.020 +14Q plan-1 OAZ 0.020 +14Q plan-2 CAQ 0.020 +14Q plan-2 CAS 0.020 +14Q plan-2 CAT 0.020 +14Q plan-2 CAU 0.020 +14Q plan-2 CAV 0.020 +14Q plan-2 CAW 0.020 +14Q plan-2 CAX 0.020 +14Q plan-2 H18 0.020 +14Q plan-2 H21 0.020 +14Q plan-2 H22 0.020 +14Q plan-2 OBB 0.020 +14Q plan-2 OBD 0.020 +14Q plan-3 C2 0.020 +14Q plan-3 C4 0.020 +14Q plan-3 C5 0.020 +14Q plan-3 C6 0.020 +14Q plan-3 CAH 0.020 +14Q plan-3 CAJ 0.020 +14Q plan-3 N1 0.020 +14Q plan-3 N3 0.020 +14Q plan-3 NAG 0.020 +14Q plan-3 NAI 0.020 +14Q plan-4 C2 0.020 +14Q plan-4 H6 0.020 +14Q plan-4 H7 0.020 +14Q plan-4 NAG 0.020 +14Q plan-5 C6 0.020 +14Q plan-5 H8 0.020 +14Q plan-5 H9 0.020 +14Q plan-5 NAI 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +14Q ring-1 CAM YES +14Q ring-1 CAR YES +14Q ring-1 CAN YES +14Q ring-1 CAO YES +14Q ring-1 CAP YES +14Q ring-1 CAQ YES +14Q ring-2 CAS YES +14Q ring-2 CAX YES +14Q ring-2 CAW YES +14Q ring-2 CAV YES +14Q ring-2 CAU YES +14Q ring-2 CAT YES +14Q ring-3 CAW NO +14Q ring-3 OBB NO +14Q ring-3 CBC NO +14Q ring-3 OBD NO +14Q ring-3 CAV NO +14Q ring-4 C4 YES +14Q ring-4 N3 YES +14Q ring-4 C2 YES +14Q ring-4 N1 YES +14Q ring-4 C6 YES +14Q ring-4 C5 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -14Q SMILES ACDLabs 12.01 O1c2ccc(cc2OC1)c3cc(cc(OC)c3)CC#Cc4c(nc(nc4N)N)CC -14Q InChI InChI 1.03 InChI=1S/C23H22N4O3/c1-3-19-18(22(24)27-23(25)26-19)6-4-5-14-9-16(11-17(10-14)28-2)15-7-8-20-21(12-15)30-13-29-20/h7-12H,3,5,13H2,1-2H3,(H4,24,25,26,27) -14Q InChIKey InChI 1.03 DEWBMLVREOXAJX-UHFFFAOYSA-N -14Q SMILES_CANONICAL CACTVS 3.370 CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccc4OCOc4c3 -14Q SMILES CACTVS 3.370 CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccc4OCOc4c3 -14Q SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3ccc4c(c3)OCO4 -14Q SMILES "OpenEye OEToolkits" 1.7.6 CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3ccc4c(c3)OCO4 +14Q SMILES ACDLabs 12.01 "O1c2ccc(cc2OC1)c3cc(cc(OC)c3)CC#Cc4c(nc(nc4N)N)CC" +14Q InChI InChI 1.03 "InChI=1S/C23H22N4O3/c1-3-19-18(22(24)27-23(25)26-19)6-4-5-14-9-16(11-17(10-14)28-2)15-7-8-20-21(12-15)30-13-29-20/h7-12H,3,5,13H2,1-2H3,(H4,24,25,26,27)" +14Q InChIKey InChI 1.03 DEWBMLVREOXAJX-UHFFFAOYSA-N +14Q SMILES_CANONICAL CACTVS 3.370 "CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccc4OCOc4c3" +14Q SMILES CACTVS 3.370 "CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccc4OCOc4c3" +14Q SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3ccc4c(c3)OCO4" +14Q SMILES "OpenEye OEToolkits" 1.7.6 "CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3ccc4c(c3)OCO4" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -14Q acedrg 243 "dictionary generator" -14Q acedrg_database 11 "data source" -14Q rdkit 2017.03.2 "Chemoinformatics tool" -14Q refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +14Q acedrg 326 "dictionary generator" +14Q acedrg_database 12 "data source" +14Q rdkit 2023.03.3 "Chemoinformatics tool" +14Q servalcat 0.4.120 'optimization tool' diff --git a/1/185.cif b/1/185.cif index 7b5f89f49..6205791f9 100644 --- a/1/185.cif +++ b/1/185.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,121 +7,173 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -185 185 (6-[4-(AMINOMETHYL)-2,6-DIMETHYLPHENOXY]-2-{[4-(AMINOMETHYL)PHENYL]AMINO}-5-BROMOPYRIMIDIN-4-YL)METHANOL NON-POLYMER 45 29 . -# +185 185 "(6-[4-(AMINOMETHYL)-2,6-DIMETHYLPHENOXY]-2-{[4-(AMINOMETHYL)PHENYL]AMINO}-5-BROMOPYRIMIDIN-4-YL)METHANOL" NON-POLYMER 45 29 . + data_comp_185 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -185 C1 C CR6 0 144.644 -24.628 73.769 -185 O17 O O2 0 144.107 -24.113 72.578 -185 C2 C CR6 0 143.989 -24.353 74.968 -185 "C2'" C CH3 0 142.733 -23.524 75.000 -185 C3 C CR16 0 144.536 -24.871 76.138 -185 C4 C CR6 0 145.697 -25.638 76.114 -185 C5 C CR16 0 146.323 -25.891 74.896 -185 C6 C CR6 0 145.809 -25.391 73.704 -185 "C6'" C CH3 0 146.493 -25.669 72.392 -185 C13 C CR6 0 143.277 -24.833 71.766 -185 N12 N NRD6 0 142.896 -26.056 72.101 -185 C11 C CR6 0 142.075 -26.713 71.248 -185 N5 N NH1 0 141.676 -27.969 71.578 -185 N16 N NRD6 0 141.625 -26.203 70.086 -185 C15 C CR6 0 142.016 -24.961 69.751 -185 C18 C CH2 0 141.490 -24.426 68.441 -185 C14 C CR6 0 142.853 -24.246 70.584 -185 C21 C CR6 0 141.924 -28.723 72.748 -185 C22 C CR16 0 143.218 -29.174 73.044 -185 C23 C CR16 0 143.456 -29.911 74.187 -185 C24 C CR6 0 142.409 -30.215 75.057 -185 C25 C CR16 0 141.118 -29.771 74.769 -185 C26 C CR16 0 140.877 -29.033 73.627 -185 C27 C CSP 0 142.659 -30.984 76.249 -185 N27 N NSP 0 142.874 -31.579 77.209 -185 "C4'" C CSP 0 146.246 -26.165 77.337 -185 "N4'" N NSP 0 146.694 -26.609 78.299 -185 O18 O OH1 0 140.562 -23.381 68.636 -185 BR BR BR 0 143.406 -22.492 70.113 -185 "H2'1" H H 0 142.354 -23.536 75.894 -185 "H2'2" H H 0 142.088 -23.887 74.373 -185 "H2'3" H H 0 142.942 -22.609 74.753 -185 H3 H H 0 144.105 -24.695 76.959 -185 H5 H H 0 147.111 -26.410 74.872 -185 "H6'1" H H 0 147.350 -26.095 72.551 -185 "H6'2" H H 0 146.633 -24.835 71.915 -185 "H6'3" H H 0 145.937 -26.257 71.854 -185 HN5 H H 0 141.191 -28.373 70.970 -185 H181 H H 0 141.054 -25.144 67.946 -185 H182 H H 0 142.232 -24.095 67.902 -185 H22 H H 0 143.927 -28.971 72.460 -185 H23 H H 0 144.330 -30.207 74.375 -185 H25 H H 0 140.406 -29.972 75.351 -185 H26 H H 0 140.005 -28.735 73.436 -185 H18 H H 0 140.307 -23.081 67.883 +185 C1 C1 C CR6 0 2.430 1.015 0.307 +185 O17 O17 O O 0 1.138 0.958 -0.277 +185 C2 C2 C CR6 0 3.096 2.231 0.221 +185 "C2'" C2' C CH3 0 2.528 3.359 -0.600 +185 C3 C3 C CR16 0 4.353 2.337 0.809 +185 C4 C4 C CR6 0 4.877 1.284 1.543 +185 C5 C5 C CR16 0 4.160 0.105 1.675 +185 C6 C6 C CR6 0 2.910 -0.044 1.080 +185 "C6'" C6' C CH3 0 2.152 -1.336 1.252 +185 C13 C13 C CR6 0 0.412 0.042 -0.985 +185 N12 N12 N N20 0 -0.880 0.102 -0.722 +185 C11 C11 C CR6 0 -1.699 -0.726 -1.382 +185 N5 N5 N NH1 0 -3.028 -0.753 -1.067 +185 N16 N16 N N20 0 -1.293 -1.578 -2.339 +185 C15 C15 C CR6 0 0.013 -1.598 -2.661 +185 C18 C18 C CH2 0 0.361 -2.576 -3.757 +185 C14 C14 C CR6 0 0.909 -0.763 -2.004 +185 C21 C21 C CR6 0 -3.816 -0.296 0.026 +185 C22 C22 C CR16 0 -5.208 -0.291 -0.110 +185 C23 C23 C CR16 0 -6.017 0.124 0.924 +185 C24 C24 C CR6 0 -5.461 0.512 2.138 +185 C25 C25 C CR16 0 -4.081 0.485 2.295 +185 C26 C26 C CR16 0 -3.272 0.074 1.260 +185 C27 C27 C CSP 0 -6.307 0.939 3.222 +185 N27 N27 N NSP 0 -6.976 1.277 4.085 +185 "C4'" C4' C CSP 0 6.171 1.416 2.171 +185 "N4'" N4' N NSP 0 7.194 1.520 2.669 +185 O18 O18 O OH1 0 0.289 -3.911 -3.309 +185 BR BR BR BR 0 2.734 -0.772 -2.428 +185 "H2'1" H2'1 H H 0 3.070 4.159 -0.488 +185 "H2'2" H2'2 H H 0 1.621 3.551 -0.309 +185 "H2'3" H2'3 H H 0 2.519 3.106 -1.538 +185 H3 H3 H H 0 4.838 3.143 0.716 +185 H5 H5 H H 0 4.517 -0.613 2.175 +185 "H6'1" H6'1 H H 0 2.552 -1.869 1.960 +185 "H6'2" H6'2 H H 0 2.172 -1.839 0.421 +185 "H6'3" H6'3 H H 0 1.229 -1.142 1.488 +185 HN5 HN5 H H 0 -3.495 -1.150 -1.698 +185 H181 H181 H H 0 1.260 -2.404 -4.090 +185 H182 H182 H H 0 -0.259 -2.461 -4.500 +185 H22 H22 H H 0 -5.596 -0.545 -0.930 +185 H23 H23 H H 0 -6.953 0.138 0.805 +185 H25 H25 H H 0 -3.691 0.746 3.114 +185 H26 H26 H H 0 -2.340 0.061 1.381 +185 H18 H18 H H 0 0.484 -4.439 -3.945 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +185 C1 C[6a](C[6a]C[6a]C)2(OC[6a]){1|C<3>,2|H<1>} +185 O17 O(C[6a]C[6a]N[6a])(C[6a]C[6a]2) +185 C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CH3){1|C<2>,1|C<3>,1|C<4>} +185 "C2'" C(C[6a]C[6a]2)(H)3 +185 C3 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|O<2>} +185 C4 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|C<4>} +185 C5 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|O<2>} +185 C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CH3){1|C<2>,1|C<3>,1|C<4>} +185 "C6'" C(C[6a]C[6a]2)(H)3 +185 C13 C[6a](C[6a]C[6a]Br)(N[6a]C[6a])(OC[6a]){1|C<4>,1|N<2>,1|N<3>} +185 N12 N[6a](C[6a]C[6a]O)(C[6a]N[6a]N){1|Br<1>,1|C<3>} +185 C11 C[6a](N[6a]C[6a])2(NC[6a]H){1|C<3>,1|C<4>,1|O<2>} +185 N5 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +185 N16 N[6a](C[6a]C[6a]C)(C[6a]N[6a]N){1|Br<1>,1|C<3>} +185 C15 C[6a](C[6a]C[6a]Br)(N[6a]C[6a])(CHHO){1|N<2>,1|N<3>,1|O<2>} +185 C18 C(C[6a]C[6a]N[6a])(OH)(H)2 +185 C14 C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(Br){1|C<3>} +185 C21 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,2|H<1>} +185 C22 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +185 C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +185 C24 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +185 C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +185 C26 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +185 C27 C(C[6a]C[6a]2)(N) +185 N27 N(CC[6a]) +185 "C4'" C(C[6a]C[6a]2)(N) +185 "N4'" N(CC[6a]) +185 O18 O(CC[6a]HH)(H) +185 BR Br(C[6a]C[6a]2) +185 "H2'1" H(CC[6a]HH) +185 "H2'2" H(CC[6a]HH) +185 "H2'3" H(CC[6a]HH) +185 H3 H(C[6a]C[6a]2) +185 H5 H(C[6a]C[6a]2) +185 "H6'1" H(CC[6a]HH) +185 "H6'2" H(CC[6a]HH) +185 "H6'3" H(CC[6a]HH) +185 HN5 H(NC[6a]2) +185 H181 H(CC[6a]HO) +185 H182 H(CC[6a]HO) +185 H22 H(C[6a]C[6a]2) +185 H23 H(C[6a]C[6a]2) +185 H25 H(C[6a]C[6a]2) +185 H26 H(C[6a]C[6a]2) +185 H18 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -185 C1 O17 SINGLE n 1.402 0.0100 1.402 0.0100 -185 C1 C2 DOUBLE y 1.389 0.0100 1.389 0.0100 -185 C1 C6 SINGLE y 1.389 0.0100 1.389 0.0100 -185 O17 C13 SINGLE n 1.362 0.0100 1.362 0.0100 -185 C2 "C2'" SINGLE n 1.503 0.0112 1.503 0.0112 -185 C2 C3 SINGLE y 1.387 0.0100 1.387 0.0100 -185 C3 C4 DOUBLE y 1.388 0.0100 1.388 0.0100 -185 C4 C5 SINGLE y 1.388 0.0100 1.388 0.0100 -185 C4 "C4'" SINGLE n 1.441 0.0104 1.441 0.0104 -185 C5 C6 DOUBLE y 1.387 0.0100 1.387 0.0100 -185 C6 "C6'" SINGLE n 1.503 0.0112 1.503 0.0112 -185 C13 N12 DOUBLE y 1.318 0.0100 1.318 0.0100 -185 C13 C14 SINGLE y 1.382 0.0110 1.382 0.0110 -185 N12 C11 SINGLE y 1.344 0.0128 1.344 0.0128 -185 C11 N5 SINGLE n 1.352 0.0129 1.352 0.0129 -185 C11 N16 DOUBLE y 1.340 0.0100 1.340 0.0100 -185 N5 C21 SINGLE n 1.413 0.0102 1.413 0.0102 -185 N16 C15 SINGLE y 1.340 0.0100 1.340 0.0100 -185 C15 C18 SINGLE n 1.507 0.0100 1.507 0.0100 -185 C15 C14 DOUBLE y 1.376 0.0100 1.376 0.0100 -185 C18 O18 SINGLE n 1.411 0.0165 1.411 0.0165 -185 C14 BR SINGLE n 1.897 0.0105 1.897 0.0105 -185 C21 C22 DOUBLE y 1.398 0.0100 1.398 0.0100 -185 C21 C26 SINGLE y 1.398 0.0100 1.398 0.0100 -185 C22 C23 SINGLE y 1.377 0.0100 1.377 0.0100 -185 C23 C24 DOUBLE y 1.392 0.0100 1.392 0.0100 -185 C24 C25 SINGLE y 1.392 0.0100 1.392 0.0100 -185 C24 C27 SINGLE n 1.441 0.0112 1.441 0.0112 -185 C25 C26 DOUBLE y 1.377 0.0100 1.377 0.0100 -185 C27 N27 TRIPLE n 1.149 0.0200 1.149 0.0200 -185 "C4'" "N4'" TRIPLE n 1.149 0.0200 1.149 0.0200 -185 "C2'" "H2'1" SINGLE n 1.089 0.0100 0.971 0.0135 -185 "C2'" "H2'2" SINGLE n 1.089 0.0100 0.971 0.0135 -185 "C2'" "H2'3" SINGLE n 1.089 0.0100 0.971 0.0135 -185 C3 H3 SINGLE n 1.082 0.0130 0.944 0.0123 -185 C5 H5 SINGLE n 1.082 0.0130 0.944 0.0123 -185 "C6'" "H6'1" SINGLE n 1.089 0.0100 0.971 0.0135 -185 "C6'" "H6'2" SINGLE n 1.089 0.0100 0.971 0.0135 -185 "C6'" "H6'3" SINGLE n 1.089 0.0100 0.971 0.0135 -185 N5 HN5 SINGLE n 1.016 0.0100 0.874 0.0200 -185 C18 H181 SINGLE n 1.089 0.0100 0.975 0.0130 -185 C18 H182 SINGLE n 1.089 0.0100 0.975 0.0130 -185 C22 H22 SINGLE n 1.082 0.0130 0.941 0.0138 -185 C23 H23 SINGLE n 1.082 0.0130 0.941 0.0168 -185 C25 H25 SINGLE n 1.082 0.0130 0.941 0.0168 -185 C26 H26 SINGLE n 1.082 0.0130 0.941 0.0138 -185 O18 H18 SINGLE n 0.970 0.0120 0.849 0.0200 +185 C1 O17 SINGLE n 1.397 0.0200 1.397 0.0200 +185 C1 C2 DOUBLE y 1.387 0.0100 1.387 0.0100 +185 C1 C6 SINGLE y 1.387 0.0100 1.387 0.0100 +185 O17 C13 SINGLE n 1.362 0.0100 1.362 0.0100 +185 C2 "C2'" SINGLE n 1.503 0.0116 1.503 0.0116 +185 C2 C3 SINGLE y 1.391 0.0100 1.391 0.0100 +185 C3 C4 DOUBLE y 1.389 0.0100 1.389 0.0100 +185 C4 C5 SINGLE y 1.389 0.0100 1.389 0.0100 +185 C4 "C4'" SINGLE n 1.444 0.0100 1.444 0.0100 +185 C5 C6 DOUBLE y 1.391 0.0100 1.391 0.0100 +185 C6 "C6'" SINGLE n 1.503 0.0116 1.503 0.0116 +185 C13 N12 DOUBLE y 1.321 0.0100 1.321 0.0100 +185 C13 C14 SINGLE y 1.387 0.0100 1.387 0.0100 +185 N12 C11 SINGLE y 1.338 0.0100 1.338 0.0100 +185 C11 N5 SINGLE n 1.356 0.0124 1.356 0.0124 +185 C11 N16 DOUBLE y 1.343 0.0100 1.343 0.0100 +185 N5 C21 SINGLE n 1.414 0.0100 1.414 0.0100 +185 N16 C15 SINGLE y 1.345 0.0124 1.345 0.0124 +185 C15 C18 SINGLE n 1.507 0.0100 1.507 0.0100 +185 C15 C14 DOUBLE y 1.386 0.0123 1.386 0.0123 +185 C18 O18 SINGLE n 1.410 0.0155 1.410 0.0155 +185 C14 BR SINGLE n 1.871 0.0100 1.871 0.0100 +185 C21 C22 DOUBLE y 1.394 0.0100 1.394 0.0100 +185 C21 C26 SINGLE y 1.394 0.0100 1.394 0.0100 +185 C22 C23 SINGLE y 1.377 0.0100 1.377 0.0100 +185 C23 C24 DOUBLE y 1.392 0.0100 1.392 0.0100 +185 C24 C25 SINGLE y 1.392 0.0100 1.392 0.0100 +185 C24 C27 SINGLE n 1.440 0.0107 1.440 0.0107 +185 C25 C26 DOUBLE y 1.377 0.0100 1.377 0.0100 +185 C27 N27 TRIPLE n 1.143 0.0104 1.143 0.0104 +185 "C4'" "N4'" TRIPLE n 1.143 0.0104 1.143 0.0104 +185 "C2'" "H2'1" SINGLE n 1.092 0.0100 0.972 0.0144 +185 "C2'" "H2'2" SINGLE n 1.092 0.0100 0.972 0.0144 +185 "C2'" "H2'3" SINGLE n 1.092 0.0100 0.972 0.0144 +185 C3 H3 SINGLE n 1.085 0.0150 0.945 0.0132 +185 C5 H5 SINGLE n 1.085 0.0150 0.945 0.0132 +185 "C6'" "H6'1" SINGLE n 1.092 0.0100 0.972 0.0144 +185 "C6'" "H6'2" SINGLE n 1.092 0.0100 0.972 0.0144 +185 "C6'" "H6'3" SINGLE n 1.092 0.0100 0.972 0.0144 +185 N5 HN5 SINGLE n 1.013 0.0120 0.876 0.0200 +185 C18 H181 SINGLE n 1.092 0.0100 0.975 0.0119 +185 C18 H182 SINGLE n 1.092 0.0100 0.975 0.0119 +185 C22 H22 SINGLE n 1.085 0.0150 0.942 0.0140 +185 C23 H23 SINGLE n 1.085 0.0150 0.944 0.0152 +185 C25 H25 SINGLE n 1.085 0.0150 0.944 0.0152 +185 C26 H26 SINGLE n 1.085 0.0150 0.942 0.0140 +185 O18 H18 SINGLE n 0.972 0.0180 0.850 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -130,81 +181,82 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -185 O17 C1 C2 118.370 1.60 -185 O17 C1 C6 118.370 1.60 -185 C2 C1 C6 123.260 1.50 -185 C1 O17 C13 119.209 2.48 -185 C1 C2 "C2'" 121.095 1.50 -185 C1 C2 C3 117.839 1.50 -185 "C2'" C2 C3 121.066 1.50 -185 C2 "C2'" "H2'1" 109.597 1.50 -185 C2 "C2'" "H2'2" 109.597 1.50 -185 C2 "C2'" "H2'3" 109.597 1.50 -185 "H2'1" "C2'" "H2'2" 109.348 1.50 -185 "H2'1" "C2'" "H2'3" 109.348 1.50 -185 "H2'2" "C2'" "H2'3" 109.348 1.50 -185 C2 C3 C4 120.964 1.50 -185 C2 C3 H3 118.926 1.50 -185 C4 C3 H3 120.110 1.50 -185 C3 C4 C5 119.133 1.50 -185 C3 C4 "C4'" 120.434 1.50 -185 C5 C4 "C4'" 120.434 1.50 -185 C4 C5 C6 120.964 1.50 -185 C4 C5 H5 120.110 1.50 -185 C6 C5 H5 118.926 1.50 -185 C1 C6 C5 117.839 1.50 -185 C1 C6 "C6'" 121.095 1.50 -185 C5 C6 "C6'" 121.066 1.50 -185 C6 "C6'" "H6'1" 109.597 1.50 -185 C6 "C6'" "H6'2" 109.597 1.50 -185 C6 "C6'" "H6'3" 109.597 1.50 -185 "H6'1" "C6'" "H6'2" 109.348 1.50 -185 "H6'1" "C6'" "H6'3" 109.348 1.50 -185 "H6'2" "C6'" "H6'3" 109.348 1.50 -185 O17 C13 N12 119.184 2.69 -185 O17 C13 C14 119.170 3.00 -185 N12 C13 C14 121.646 1.50 -185 C13 N12 C11 116.411 1.50 -185 N12 C11 N5 117.964 2.95 -185 N12 C11 N16 124.072 1.50 -185 N5 C11 N16 117.964 2.95 -185 C11 N5 C21 129.384 1.99 -185 C11 N5 HN5 114.882 1.54 -185 C21 N5 HN5 115.734 1.50 -185 C11 N16 C15 117.208 1.50 -185 N16 C15 C18 116.352 1.50 -185 N16 C15 C14 120.853 1.50 -185 C18 C15 C14 122.795 1.53 -185 C15 C18 O18 111.995 1.50 -185 C15 C18 H181 109.623 1.50 -185 C15 C18 H182 109.623 1.50 -185 O18 C18 H181 109.069 1.50 -185 O18 C18 H182 109.069 1.50 -185 H181 C18 H182 108.416 1.50 -185 C13 C14 C15 119.809 1.50 -185 C13 C14 BR 120.545 2.13 -185 C15 C14 BR 119.646 1.50 -185 N5 C21 C22 120.554 3.00 -185 N5 C21 C26 120.554 3.00 -185 C22 C21 C26 118.893 1.50 -185 C21 C22 C23 120.239 1.50 -185 C21 C22 H22 119.721 1.50 -185 C23 C22 H22 120.040 1.50 -185 C22 C23 C24 120.262 1.50 -185 C22 C23 H23 119.488 1.50 -185 C24 C23 H23 120.250 1.50 -185 C23 C24 C25 120.106 1.50 -185 C23 C24 C27 119.947 1.50 -185 C25 C24 C27 119.947 1.50 -185 C24 C25 C26 120.262 1.50 -185 C24 C25 H25 120.250 1.50 -185 C26 C25 H25 119.488 1.50 -185 C21 C26 C25 120.239 1.50 -185 C21 C26 H26 119.721 1.50 -185 C25 C26 H26 120.040 1.50 -185 C24 C27 N27 177.968 1.50 -185 C4 "C4'" "N4'" 177.968 1.50 -185 C18 O18 H18 109.671 3.00 +185 O17 C1 C2 118.635 1.50 +185 O17 C1 C6 118.635 1.50 +185 C2 C1 C6 122.729 1.81 +185 C1 O17 C13 118.953 3.00 +185 C1 C2 "C2'" 121.025 1.50 +185 C1 C2 C3 117.817 1.50 +185 "C2'" C2 C3 121.158 1.50 +185 C2 "C2'" "H2'1" 109.613 1.50 +185 C2 "C2'" "H2'2" 109.613 1.50 +185 C2 "C2'" "H2'3" 109.613 1.50 +185 "H2'1" "C2'" "H2'2" 109.334 1.91 +185 "H2'1" "C2'" "H2'3" 109.334 1.91 +185 "H2'2" "C2'" "H2'3" 109.334 1.91 +185 C2 C3 C4 120.632 1.50 +185 C2 C3 H3 118.975 1.50 +185 C4 C3 H3 120.393 1.50 +185 C3 C4 C5 120.373 1.50 +185 C3 C4 "C4'" 119.814 1.50 +185 C5 C4 "C4'" 119.814 1.50 +185 C4 C5 C6 120.632 1.50 +185 C4 C5 H5 120.393 1.50 +185 C6 C5 H5 118.975 1.50 +185 C1 C6 C5 117.817 1.50 +185 C1 C6 "C6'" 121.025 1.50 +185 C5 C6 "C6'" 121.158 1.50 +185 C6 "C6'" "H6'1" 109.613 1.50 +185 C6 "C6'" "H6'2" 109.613 1.50 +185 C6 "C6'" "H6'3" 109.613 1.50 +185 "H6'1" "C6'" "H6'2" 109.334 1.91 +185 "H6'1" "C6'" "H6'3" 109.334 1.91 +185 "H6'2" "C6'" "H6'3" 109.334 1.91 +185 O17 C13 N12 119.574 3.00 +185 O17 C13 C14 118.682 3.00 +185 N12 C13 C14 121.744 1.50 +185 C13 N12 C11 116.431 1.50 +185 N12 C11 N5 118.436 3.00 +185 N12 C11 N16 124.199 2.05 +185 N5 C11 N16 117.365 3.00 +185 C11 N5 C21 129.169 3.00 +185 C11 N5 HN5 114.799 3.00 +185 C21 N5 HN5 116.032 3.00 +185 C11 N16 C15 117.159 1.50 +185 N16 C15 C18 116.437 2.23 +185 N16 C15 C14 120.570 1.50 +185 C18 C15 C14 122.994 2.56 +185 C15 C18 O18 112.260 2.26 +185 C15 C18 H181 109.625 1.50 +185 C15 C18 H182 109.625 1.50 +185 O18 C18 H181 109.038 1.50 +185 O18 C18 H182 109.038 1.50 +185 H181 C18 H182 108.213 1.50 +185 C13 C14 C15 119.897 2.35 +185 C13 C14 BR 119.492 3.00 +185 C15 C14 BR 120.611 2.88 +185 N5 C21 C22 120.613 3.00 +185 N5 C21 C26 120.613 3.00 +185 C22 C21 C26 118.774 1.50 +185 C21 C22 C23 120.239 1.50 +185 C21 C22 H22 119.739 1.50 +185 C23 C22 H22 120.023 1.50 +185 C22 C23 C24 120.397 1.50 +185 C22 C23 H23 119.441 1.50 +185 C24 C23 H23 120.162 1.50 +185 C23 C24 C25 119.954 1.50 +185 C23 C24 C27 120.023 1.50 +185 C25 C24 C27 120.023 1.50 +185 C24 C25 C26 120.397 1.50 +185 C24 C25 H25 120.162 1.50 +185 C26 C25 H25 119.441 1.50 +185 C21 C26 C25 120.239 1.50 +185 C21 C26 H26 119.739 1.50 +185 C25 C26 H26 120.023 1.50 +185 C24 C27 N27 180.000 3.00 +185 C4 "C4'" "N4'" 180.000 3.00 +185 C18 O18 H18 109.849 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -215,96 +267,121 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -185 sp2_sp2_1 C2 C1 O17 C13 180.000 5.0 2 -185 const_16 O17 C1 C2 "C2'" 0.000 10.0 2 -185 const_56 O17 C1 C6 "C6'" 0.000 10.0 2 -185 const_sp2_sp2_4 N5 C11 N12 C13 180.000 5.0 2 -185 sp2_sp2_5 N12 C11 N5 C21 180.000 5.0 2 -185 const_sp2_sp2_6 N5 C11 N16 C15 180.000 5.0 2 -185 sp2_sp2_9 C22 C21 N5 C11 180.000 5.0 2 -185 const_sp2_sp2_8 C18 C15 N16 C11 180.000 5.0 2 -185 sp2_sp3_14 N16 C15 C18 O18 -90.000 10.0 6 -185 const_12 BR C14 C15 C18 0.000 10.0 2 -185 sp3_sp3_1 C15 C18 O18 H18 180.000 10.0 3 -185 const_35 N5 C21 C22 C23 180.000 10.0 2 -185 const_63 N5 C21 C26 C25 180.000 10.0 2 -185 const_37 C21 C22 C23 C24 0.000 10.0 2 -185 const_42 C22 C23 C24 C27 180.000 10.0 2 -185 sp2_sp2_3 N12 C13 O17 C1 180.000 5.0 2 -185 const_47 C27 C24 C25 C26 180.000 10.0 2 -185 other_tor_3 N27 C27 C24 C23 90.000 10.0 1 -185 const_49 C24 C25 C26 C21 0.000 10.0 2 -185 sp2_sp3_1 C1 C2 "C2'" "H2'1" 150.000 10.0 6 -185 const_19 "C2'" C2 C3 C4 180.000 10.0 2 -185 const_22 C2 C3 C4 "C4'" 180.000 10.0 2 -185 other_tor_1 "N4'" "C4'" C4 C3 90.000 10.0 1 -185 const_27 "C4'" C4 C5 C6 180.000 10.0 2 -185 const_30 C4 C5 C6 "C6'" 180.000 10.0 2 -185 sp2_sp3_7 C1 C6 "C6'" "H6'1" 150.000 10.0 6 -185 const_sp2_sp2_2 O17 C13 N12 C11 180.000 5.0 2 -185 const_60 O17 C13 C14 BR 0.000 10.0 2 +185 sp2_sp2_1 C2 C1 O17 C13 180.000 5.0 2 +185 const_0 O17 C1 C2 "C2'" 0.000 0.0 1 +185 const_1 O17 C1 C6 "C6'" 0.000 0.0 1 +185 const_2 N5 C11 N12 C13 180.000 0.0 1 +185 sp2_sp2_2 N12 C11 N5 C21 180.000 5.0 2 +185 const_3 N5 C11 N16 C15 180.000 0.0 1 +185 sp2_sp2_3 C22 C21 N5 C11 180.000 5.0 2 +185 const_4 C18 C15 N16 C11 180.000 0.0 1 +185 sp2_sp3_1 N16 C15 C18 O18 -90.000 20.0 6 +185 const_5 BR C14 C15 C18 0.000 0.0 1 +185 sp3_sp3_1 C15 C18 O18 H18 180.000 10.0 3 +185 const_6 N5 C21 C22 C23 180.000 0.0 1 +185 const_7 N5 C21 C26 C25 180.000 0.0 1 +185 const_8 C21 C22 C23 C24 0.000 0.0 1 +185 const_9 C22 C23 C24 C27 180.000 0.0 1 +185 sp2_sp2_4 N12 C13 O17 C1 180.000 5.0 2 +185 const_10 C27 C24 C25 C26 180.000 0.0 1 +185 const_11 C24 C25 C26 C21 0.000 0.0 1 +185 sp2_sp3_2 C1 C2 "C2'" "H2'1" 150.000 20.0 6 +185 const_12 "C2'" C2 C3 C4 180.000 0.0 1 +185 const_13 C2 C3 C4 "C4'" 180.000 0.0 1 +185 const_14 "C4'" C4 C5 C6 180.000 0.0 1 +185 const_15 C4 C5 C6 "C6'" 180.000 0.0 1 +185 sp2_sp3_3 C1 C6 "C6'" "H6'1" 150.000 20.0 6 +185 const_16 O17 C13 N12 C11 180.000 0.0 1 +185 const_17 O17 C13 C14 BR 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -185 plan-1 C1 0.020 -185 plan-1 C2 0.020 -185 plan-1 "C2'" 0.020 -185 plan-1 C3 0.020 -185 plan-1 C4 0.020 -185 plan-1 "C4'" 0.020 -185 plan-1 C5 0.020 -185 plan-1 C6 0.020 -185 plan-1 "C6'" 0.020 -185 plan-1 H3 0.020 -185 plan-1 H5 0.020 -185 plan-1 O17 0.020 -185 plan-2 BR 0.020 -185 plan-2 C11 0.020 -185 plan-2 C13 0.020 -185 plan-2 C14 0.020 -185 plan-2 C15 0.020 -185 plan-2 C18 0.020 -185 plan-2 N12 0.020 -185 plan-2 N16 0.020 -185 plan-2 N5 0.020 -185 plan-2 O17 0.020 -185 plan-3 C21 0.020 -185 plan-3 C22 0.020 -185 plan-3 C23 0.020 -185 plan-3 C24 0.020 -185 plan-3 C25 0.020 -185 plan-3 C26 0.020 -185 plan-3 C27 0.020 -185 plan-3 H22 0.020 -185 plan-3 H23 0.020 -185 plan-3 H25 0.020 -185 plan-3 H26 0.020 -185 plan-3 N5 0.020 -185 plan-4 C11 0.020 -185 plan-4 C21 0.020 -185 plan-4 HN5 0.020 -185 plan-4 N5 0.020 +185 plan-1 C1 0.020 +185 plan-1 C2 0.020 +185 plan-1 "C2'" 0.020 +185 plan-1 C3 0.020 +185 plan-1 C4 0.020 +185 plan-1 "C4'" 0.020 +185 plan-1 C5 0.020 +185 plan-1 C6 0.020 +185 plan-1 "C6'" 0.020 +185 plan-1 H3 0.020 +185 plan-1 H5 0.020 +185 plan-1 O17 0.020 +185 plan-2 BR 0.020 +185 plan-2 C11 0.020 +185 plan-2 C13 0.020 +185 plan-2 C14 0.020 +185 plan-2 C15 0.020 +185 plan-2 C18 0.020 +185 plan-2 N12 0.020 +185 plan-2 N16 0.020 +185 plan-2 N5 0.020 +185 plan-2 O17 0.020 +185 plan-3 C21 0.020 +185 plan-3 C22 0.020 +185 plan-3 C23 0.020 +185 plan-3 C24 0.020 +185 plan-3 C25 0.020 +185 plan-3 C26 0.020 +185 plan-3 C27 0.020 +185 plan-3 H22 0.020 +185 plan-3 H23 0.020 +185 plan-3 H25 0.020 +185 plan-3 H26 0.020 +185 plan-3 N5 0.020 +185 plan-4 C11 0.020 +185 plan-4 C21 0.020 +185 plan-4 HN5 0.020 +185 plan-4 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +185 ring-1 C1 YES +185 ring-1 C2 YES +185 ring-1 C3 YES +185 ring-1 C4 YES +185 ring-1 C5 YES +185 ring-1 C6 YES +185 ring-2 C13 YES +185 ring-2 N12 YES +185 ring-2 C11 YES +185 ring-2 N16 YES +185 ring-2 C15 YES +185 ring-2 C14 YES +185 ring-3 C21 YES +185 ring-3 C22 YES +185 ring-3 C23 YES +185 ring-3 C24 YES +185 ring-3 C25 YES +185 ring-3 C26 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -185 SMILES ACDLabs 10.04 N#Cc3cc(c(Oc1nc(nc(c1Br)CO)Nc2ccc(C#N)cc2)c(c3)C)C -185 SMILES_CANONICAL CACTVS 3.341 Cc1cc(cc(C)c1Oc2nc(Nc3ccc(cc3)C#N)nc(CO)c2Br)C#N -185 SMILES CACTVS 3.341 Cc1cc(cc(C)c1Oc2nc(Nc3ccc(cc3)C#N)nc(CO)c2Br)C#N -185 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(cc(c1Oc2c(c(nc(n2)Nc3ccc(cc3)C#N)CO)Br)C)C#N -185 SMILES "OpenEye OEToolkits" 1.5.0 Cc1cc(cc(c1Oc2c(c(nc(n2)Nc3ccc(cc3)C#N)CO)Br)C)C#N -185 InChI InChI 1.03 InChI=1S/C21H16BrN5O2/c1-12-7-15(10-24)8-13(2)19(12)29-20-18(22)17(11-28)26-21(27-20)25-16-5-3-14(9-23)4-6-16/h3-8,28H,11H2,1-2H3,(H,25,26,27) -185 InChIKey InChI 1.03 LSIZSSASMKSUIU-UHFFFAOYSA-N +185 SMILES ACDLabs 10.04 "N#Cc3cc(c(Oc1nc(nc(c1Br)CO)Nc2ccc(C#N)cc2)c(c3)C)C" +185 SMILES_CANONICAL CACTVS 3.341 "Cc1cc(cc(C)c1Oc2nc(Nc3ccc(cc3)C#N)nc(CO)c2Br)C#N" +185 SMILES CACTVS 3.341 "Cc1cc(cc(C)c1Oc2nc(Nc3ccc(cc3)C#N)nc(CO)c2Br)C#N" +185 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc(c1Oc2c(c(nc(n2)Nc3ccc(cc3)C#N)CO)Br)C)C#N" +185 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc(c1Oc2c(c(nc(n2)Nc3ccc(cc3)C#N)CO)Br)C)C#N" +185 InChI InChI 1.03 "InChI=1S/C21H16BrN5O2/c1-12-7-15(10-24)8-13(2)19(12)29-20-18(22)17(11-28)26-21(27-20)25-16-5-3-14(9-23)4-6-16/h3-8,28H,11H2,1-2H3,(H,25,26,27)" +185 InChIKey InChI 1.03 LSIZSSASMKSUIU-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -185 acedrg 243 "dictionary generator" -185 acedrg_database 11 "data source" -185 rdkit 2017.03.2 "Chemoinformatics tool" -185 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +185 acedrg 326 "dictionary generator" +185 acedrg_database 12 "data source" +185 rdkit 2023.03.3 "Chemoinformatics tool" +185 servalcat 0.4.120 'optimization tool' diff --git a/1/18G.cif b/1/18G.cif index 00782dd86..01fad65f9 100644 --- a/1/18G.cif +++ b/1/18G.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,137 +7,197 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -18G 18G 5-[3-(2,5-dimethoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine NON-POLYMER 53 29 . -# +18G 18G "5-[3-(2,5-dimethoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine" NON-POLYMER 53 29 . + data_comp_18G -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -18G N2 N NH2 0 -1.115 1.346 26.487 -18G C14 C CR6 0 -0.443 2.005 27.432 -18G N1 N NRD6 0 0.782 2.469 27.115 -18G C13 C CR6 0 1.464 3.132 28.062 -18G N N NH2 0 2.684 3.593 27.741 -18G N3 N NRD6 0 -1.041 2.157 28.640 -18G C15 C CR6 0 -0.382 2.816 29.609 -18G C16 C CH3 0 -1.078 2.963 30.928 -18G C12 C CR6 0 0.888 3.328 29.362 -18G C11 C CSP 0 1.612 4.036 30.388 -18G C10 C CSP 0 2.092 4.688 31.274 -18G C8 C CH1 0 2.666 5.321 32.476 -18G C9 C CH3 0 3.482 4.305 33.248 -18G C7 C CR6 0 1.608 5.997 33.348 -18G C1 C CR6 0 1.779 7.280 33.884 -18G O O O2 0 2.953 7.916 33.586 -18G C C CH3 0 2.902 9.068 32.749 -18G C6 C CR16 0 0.405 5.317 33.650 -18G C4 C CR6 0 -0.585 5.910 34.451 -18G O1 O O2 0 -1.770 5.292 34.765 -18G C5 C CH3 0 -1.714 4.083 35.517 -18G C3 C CR6 0 -0.392 7.203 34.975 -18G C2 C CR16 0 0.806 7.865 34.674 -18G C17 C CR6 0 -1.410 7.879 35.830 -18G C22 C CR16 0 -2.160 8.950 35.343 -18G C21 C CR16 0 -3.108 9.579 36.140 -18G C20 C CR16 0 -3.323 9.149 37.434 -18G C19 C CR16 0 -2.592 8.091 37.935 -18G C18 C CR16 0 -1.642 7.460 37.141 -18G H1 H H 0 -1.954 1.547 26.327 -18G H2 H H 0 -0.716 0.715 26.027 -18G H3 H H 0 3.305 3.035 27.471 -18G H4 H H 0 2.856 4.451 27.801 -18G H5 H H 0 -1.196 3.905 31.129 -18G H6 H H 0 -0.542 2.550 31.625 -18G H7 H H 0 -1.947 2.530 30.892 -18G H8 H H 0 3.282 6.022 32.141 -18G H9 H H 0 3.919 4.742 34.000 -18G H10 H H 0 4.156 3.917 32.663 -18G H11 H H 0 2.897 3.601 33.579 -18G H12 H H 0 2.390 9.765 33.189 -18G H13 H H 0 2.479 8.837 31.905 -18G H14 H H 0 3.805 9.385 32.582 -18G H15 H H 0 0.260 4.449 33.307 -18G H16 H H 0 -1.222 4.235 36.341 -18G H17 H H 0 -1.268 3.397 34.995 -18G H18 H H 0 -2.617 3.794 35.729 -18G H19 H H 0 0.948 8.734 35.020 -18G H20 H H 0 -2.020 9.251 34.458 -18G H21 H H 0 -3.607 10.302 35.795 -18G H22 H H 0 -3.967 9.577 37.974 -18G H23 H H 0 -2.736 7.795 38.818 -18G H24 H H 0 -1.146 6.736 37.492 +18G N2 N2 N NH2 0 -7.113 3.075 1.532 +18G C14 C14 C CR6 0 -6.075 2.222 1.383 +18G N1 N1 N N20 0 -6.380 0.931 1.164 +18G C13 C13 C CR6 0 -5.362 0.072 1.014 +18G N N N NH2 0 -5.682 -1.214 0.797 +18G N3 N3 N N20 0 -4.831 2.745 1.465 +18G C15 C15 C CR6 0 -3.795 1.905 1.322 +18G C16 C16 C CH3 0 -2.424 2.514 1.418 +18G C12 C12 C CR6 0 -4.016 0.545 1.090 +18G C11 C11 C CSP 0 -2.901 -0.348 0.932 +18G C10 C10 C CSP 0 -1.981 -1.097 0.798 +18G C8 C8 C CH1 0 -0.855 -2.033 0.627 +18G C9 C9 C CH3 0 -0.636 -2.817 1.926 +18G C7 C7 C CR6 0 0.414 -1.371 0.099 +18G C1 C1 C CR6 0 1.143 -1.919 -0.966 +18G O O O O 0 0.610 -3.090 -1.496 +18G C C C CH3 0 1.112 -3.919 -2.548 +18G C6 C6 C CR16 0 0.898 -0.197 0.677 +18G C4 C4 C CR6 0 2.055 0.452 0.220 +18G O1 O1 O O 0 2.597 1.617 0.775 +18G C5 C5 C CH3 0 1.976 2.333 1.851 +18G C3 C3 C CR6 0 2.820 -0.136 -0.842 +18G C2 C2 C CR16 0 2.300 -1.295 -1.433 +18G C17 C17 C CR6 0 4.057 0.491 -1.432 +18G C22 C22 C CR16 0 5.123 -0.292 -1.891 +18G C21 C21 C CR16 0 6.248 0.279 -2.463 +18G C20 C20 C CR16 0 6.314 1.635 -2.658 +18G C19 C19 C CR16 0 5.263 2.427 -2.269 +18G C18 C18 C CR16 0 4.137 1.863 -1.690 +18G H1 H1 H H 0 -6.967 3.929 1.676 +18G H2 H2 H H 0 -7.940 2.782 1.485 +18G H3 H3 H H 0 -6.525 -1.452 0.760 +18G H4 H4 H H 0 -5.071 -1.829 0.690 +18G H5 H5 H H 0 -1.905 2.044 2.088 +18G H6 H6 H H 0 -2.495 3.448 1.666 +18G H7 H7 H H 0 -1.979 2.442 0.560 +18G H8 H8 H H 0 -1.187 -2.667 -0.051 +18G H9 H9 H H 0 0.110 -3.432 1.813 +18G H10 H10 H H 0 -1.440 -3.320 2.142 +18G H11 H11 H H 0 -0.437 -2.198 2.650 +18G H12 H12 H H 0 1.156 -3.407 -3.371 +18G H13 H13 H H 0 0.521 -4.680 -2.670 +18G H14 H14 H H 0 2.001 -4.234 -2.314 +18G H15 H15 H H 0 0.419 0.173 1.401 +18G H16 H16 H H 0 1.083 2.608 1.586 +18G H17 H17 H H 0 2.506 3.119 2.061 +18G H18 H18 H H 0 1.922 1.762 2.634 +18G H19 H19 H H 0 2.771 -1.684 -2.154 +18G H20 H20 H H 0 5.107 -1.226 -1.749 +18G H21 H21 H H 0 6.968 -0.269 -2.728 +18G H22 H22 H H 0 7.077 2.021 -3.058 +18G H23 H23 H H 0 5.304 3.360 -2.402 +18G H24 H24 H H 0 3.428 2.426 -1.429 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +18G N2 N(C[6a]N[6a]2)(H)2 +18G C14 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|C<4>,1|N<3>} +18G N1 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +18G C13 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<4>,1|N<2>,1|N<3>} +18G N N(C[6a]C[6a]N[6a])(H)2 +18G N3 N[6a](C[6a]C[6a]C)(C[6a]N[6a]N){1|C<2>,1|C<3>} +18G C15 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CH3){1|N<2>,2|N<3>} +18G C16 C(C[6a]C[6a]N[6a])(H)3 +18G C12 C[6a](C[6a]N[6a]C)(C[6a]N[6a]N)(CC){1|C<3>} +18G C11 C(C[6a]C[6a]2)(CC) +18G C10 C(CC[6a]CH)(CC[6a]) +18G C8 C(C[6a]C[6a]2)(CH3)(CC)(H) +18G C9 C(CC[6a]CH)(H)3 +18G C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,1|H<1>,1|O<2>} +18G C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|H<1>,2|C<3>} +18G O O(C[6a]C[6a]2)(CH3) +18G C C(OC[6a])(H)3 +18G C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|O<2>,2|C<3>} +18G C4 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OC){1|C<4>,1|H<1>,3|C<3>} +18G O1 O(C[6a]C[6a]2)(CH3) +18G C5 C(OC[6a])(H)3 +18G C3 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]O){1|O<2>,3|C<3>,3|H<1>} +18G C2 C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(H){1|C<4>,1|O<2>,3|C<3>} +18G C17 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|O<2>,3|C<3>,3|H<1>} +18G C22 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +18G C21 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +18G C20 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +18G C19 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +18G C18 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +18G H1 H(NC[6a]H) +18G H2 H(NC[6a]H) +18G H3 H(NC[6a]H) +18G H4 H(NC[6a]H) +18G H5 H(CC[6a]HH) +18G H6 H(CC[6a]HH) +18G H7 H(CC[6a]HH) +18G H8 H(CC[6a]CC) +18G H9 H(CCHH) +18G H10 H(CCHH) +18G H11 H(CCHH) +18G H12 H(CHHO) +18G H13 H(CHHO) +18G H14 H(CHHO) +18G H15 H(C[6a]C[6a]2) +18G H16 H(CHHO) +18G H17 H(CHHO) +18G H18 H(CHHO) +18G H19 H(C[6a]C[6a]2) +18G H20 H(C[6a]C[6a]2) +18G H21 H(C[6a]C[6a]2) +18G H22 H(C[6a]C[6a]2) +18G H23 H(C[6a]C[6a]2) +18G H24 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -18G N2 C14 SINGLE n 1.334 0.0100 1.334 0.0100 -18G C14 N1 DOUBLE y 1.342 0.0100 1.342 0.0100 -18G C14 N3 SINGLE y 1.350 0.0100 1.350 0.0100 -18G N1 C13 SINGLE y 1.339 0.0100 1.339 0.0100 -18G N3 C15 DOUBLE y 1.339 0.0100 1.339 0.0100 -18G C13 N SINGLE n 1.343 0.0100 1.343 0.0100 -18G C13 C12 DOUBLE y 1.433 0.0100 1.433 0.0100 -18G C15 C12 SINGLE y 1.376 0.0200 1.376 0.0200 -18G C15 C16 SINGLE n 1.497 0.0100 1.497 0.0100 -18G C12 C11 SINGLE n 1.439 0.0120 1.439 0.0120 -18G C11 C10 TRIPLE n 1.195 0.0100 1.195 0.0100 -18G C10 C8 SINGLE n 1.472 0.0100 1.472 0.0100 -18G C8 C9 SINGLE n 1.514 0.0110 1.514 0.0110 -18G C8 C7 SINGLE n 1.523 0.0100 1.523 0.0100 -18G C1 O SINGLE n 1.365 0.0147 1.365 0.0147 -18G O C SINGLE n 1.424 0.0117 1.424 0.0117 -18G C7 C6 SINGLE y 1.404 0.0139 1.404 0.0139 -18G C7 C1 DOUBLE y 1.392 0.0100 1.392 0.0100 -18G C6 C4 DOUBLE y 1.403 0.0100 1.403 0.0100 -18G C1 C2 SINGLE y 1.378 0.0100 1.378 0.0100 -18G C4 O1 SINGLE n 1.368 0.0181 1.368 0.0181 -18G C4 C3 SINGLE y 1.402 0.0128 1.402 0.0128 -18G O1 C5 SINGLE n 1.424 0.0117 1.424 0.0117 -18G C3 C2 DOUBLE y 1.398 0.0100 1.398 0.0100 -18G C3 C17 SINGLE n 1.490 0.0120 1.490 0.0120 -18G C17 C22 DOUBLE y 1.392 0.0100 1.392 0.0100 -18G C17 C18 SINGLE y 1.392 0.0100 1.392 0.0100 -18G C22 C21 SINGLE y 1.386 0.0100 1.386 0.0100 -18G C19 C18 DOUBLE y 1.386 0.0100 1.386 0.0100 -18G C21 C20 DOUBLE y 1.376 0.0124 1.376 0.0124 -18G C20 C19 SINGLE y 1.376 0.0114 1.376 0.0114 -18G N2 H1 SINGLE n 1.016 0.0100 0.877 0.0200 -18G N2 H2 SINGLE n 1.016 0.0100 0.877 0.0200 -18G N H3 SINGLE n 1.016 0.0100 0.877 0.0200 -18G N H4 SINGLE n 1.016 0.0100 0.877 0.0200 -18G C16 H5 SINGLE n 1.089 0.0100 0.971 0.0138 -18G C16 H6 SINGLE n 1.089 0.0100 0.971 0.0138 -18G C16 H7 SINGLE n 1.089 0.0100 0.971 0.0138 -18G C8 H8 SINGLE n 1.089 0.0100 0.994 0.0200 -18G C9 H9 SINGLE n 1.089 0.0100 0.973 0.0148 -18G C9 H10 SINGLE n 1.089 0.0100 0.973 0.0148 -18G C9 H11 SINGLE n 1.089 0.0100 0.973 0.0148 -18G C H12 SINGLE n 1.089 0.0100 0.971 0.0157 -18G C H13 SINGLE n 1.089 0.0100 0.971 0.0157 -18G C H14 SINGLE n 1.089 0.0100 0.971 0.0157 -18G C6 H15 SINGLE n 1.082 0.0130 0.945 0.0164 -18G C5 H16 SINGLE n 1.089 0.0100 0.971 0.0157 -18G C5 H17 SINGLE n 1.089 0.0100 0.971 0.0157 -18G C5 H18 SINGLE n 1.089 0.0100 0.971 0.0157 -18G C2 H19 SINGLE n 1.082 0.0130 0.946 0.0200 -18G C22 H20 SINGLE n 1.082 0.0130 0.945 0.0170 -18G C21 H21 SINGLE n 1.082 0.0130 0.943 0.0180 -18G C20 H22 SINGLE n 1.082 0.0130 0.944 0.0161 -18G C19 H23 SINGLE n 1.082 0.0130 0.943 0.0180 -18G C18 H24 SINGLE n 1.082 0.0130 0.945 0.0170 +18G N2 C14 SINGLE n 1.350 0.0100 1.350 0.0100 +18G C14 N1 DOUBLE y 1.343 0.0100 1.343 0.0100 +18G C14 N3 SINGLE y 1.350 0.0100 1.350 0.0100 +18G N1 C13 SINGLE y 1.340 0.0100 1.340 0.0100 +18G N3 C15 DOUBLE y 1.341 0.0100 1.341 0.0100 +18G C13 N SINGLE n 1.340 0.0100 1.340 0.0100 +18G C13 C12 DOUBLE y 1.426 0.0115 1.426 0.0115 +18G C15 C12 SINGLE y 1.397 0.0112 1.397 0.0112 +18G C15 C16 SINGLE n 1.502 0.0100 1.502 0.0100 +18G C12 C11 SINGLE n 1.437 0.0100 1.437 0.0100 +18G C11 C10 TRIPLE n 1.193 0.0100 1.193 0.0100 +18G C10 C8 SINGLE n 1.473 0.0100 1.473 0.0100 +18G C8 C9 SINGLE n 1.531 0.0110 1.531 0.0110 +18G C8 C7 SINGLE n 1.518 0.0100 1.518 0.0100 +18G C1 O SINGLE n 1.370 0.0173 1.370 0.0173 +18G O C SINGLE n 1.424 0.0142 1.424 0.0142 +18G C7 C6 SINGLE y 1.387 0.0149 1.387 0.0149 +18G C7 C1 DOUBLE y 1.397 0.0123 1.397 0.0123 +18G C6 C4 DOUBLE y 1.393 0.0114 1.393 0.0114 +18G C1 C2 SINGLE y 1.390 0.0100 1.390 0.0100 +18G C4 O1 SINGLE n 1.369 0.0176 1.369 0.0176 +18G C4 C3 SINGLE y 1.411 0.0194 1.411 0.0194 +18G O1 C5 SINGLE n 1.424 0.0142 1.424 0.0142 +18G C3 C2 DOUBLE y 1.397 0.0100 1.397 0.0100 +18G C3 C17 SINGLE n 1.490 0.0115 1.490 0.0115 +18G C17 C22 DOUBLE y 1.393 0.0106 1.393 0.0106 +18G C17 C18 SINGLE y 1.393 0.0106 1.393 0.0106 +18G C22 C21 SINGLE y 1.386 0.0100 1.386 0.0100 +18G C19 C18 DOUBLE y 1.386 0.0100 1.386 0.0100 +18G C21 C20 DOUBLE y 1.376 0.0151 1.376 0.0151 +18G C20 C19 SINGLE y 1.376 0.0130 1.376 0.0130 +18G N2 H1 SINGLE n 1.013 0.0120 0.877 0.0200 +18G N2 H2 SINGLE n 1.013 0.0120 0.877 0.0200 +18G N H3 SINGLE n 1.013 0.0120 0.875 0.0200 +18G N H4 SINGLE n 1.013 0.0120 0.875 0.0200 +18G C16 H5 SINGLE n 1.092 0.0100 0.969 0.0191 +18G C16 H6 SINGLE n 1.092 0.0100 0.969 0.0191 +18G C16 H7 SINGLE n 1.092 0.0100 0.969 0.0191 +18G C8 H8 SINGLE n 1.092 0.0100 0.990 0.0200 +18G C9 H9 SINGLE n 1.092 0.0100 0.973 0.0153 +18G C9 H10 SINGLE n 1.092 0.0100 0.973 0.0153 +18G C9 H11 SINGLE n 1.092 0.0100 0.973 0.0153 +18G C H12 SINGLE n 1.092 0.0100 0.971 0.0159 +18G C H13 SINGLE n 1.092 0.0100 0.971 0.0159 +18G C H14 SINGLE n 1.092 0.0100 0.971 0.0159 +18G C6 H15 SINGLE n 1.085 0.0150 0.945 0.0144 +18G C5 H16 SINGLE n 1.092 0.0100 0.971 0.0159 +18G C5 H17 SINGLE n 1.092 0.0100 0.971 0.0159 +18G C5 H18 SINGLE n 1.092 0.0100 0.971 0.0159 +18G C2 H19 SINGLE n 1.085 0.0150 0.948 0.0159 +18G C22 H20 SINGLE n 1.085 0.0150 0.945 0.0176 +18G C21 H21 SINGLE n 1.085 0.0150 0.943 0.0175 +18G C20 H22 SINGLE n 1.085 0.0150 0.944 0.0170 +18G C19 H23 SINGLE n 1.085 0.0150 0.943 0.0175 +18G C18 H24 SINGLE n 1.085 0.0150 0.945 0.0176 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -146,96 +205,97 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -18G C14 N2 H1 119.826 1.50 -18G C14 N2 H2 119.826 1.50 -18G H1 N2 H2 120.348 1.96 -18G N2 C14 N1 117.794 1.50 -18G N2 C14 N3 118.051 1.50 -18G N1 C14 N3 124.155 1.50 -18G C14 N1 C13 117.338 1.50 -18G N1 C13 N 117.395 1.55 -18G N1 C13 C12 120.975 1.50 -18G N C13 C12 121.629 1.50 -18G C13 N H3 119.860 1.50 -18G C13 N H4 119.860 1.50 -18G H3 N H4 120.280 1.85 -18G C14 N3 C15 117.291 1.50 -18G N3 C15 C12 120.348 1.50 -18G N3 C15 C16 117.152 1.50 -18G C12 C15 C16 122.500 2.46 -18G C15 C16 H5 109.472 1.50 -18G C15 C16 H6 109.472 1.50 -18G C15 C16 H7 109.472 1.50 -18G H5 C16 H6 109.339 1.66 -18G H5 C16 H7 109.339 1.66 -18G H6 C16 H7 109.339 1.66 -18G C13 C12 C15 119.892 1.50 -18G C13 C12 C11 120.054 1.50 -18G C15 C12 C11 120.054 1.50 -18G C12 C11 C10 176.822 1.59 -18G C11 C10 C8 180.000 3.00 -18G C10 C8 C9 110.326 2.62 -18G C10 C8 C7 112.145 2.00 -18G C10 C8 H8 106.629 1.50 -18G C9 C8 C7 112.933 2.00 -18G C9 C8 H8 108.681 1.50 -18G C7 C8 H8 107.683 1.50 -18G C8 C9 H9 109.528 1.50 -18G C8 C9 H10 109.528 1.50 -18G C8 C9 H11 109.528 1.50 -18G H9 C9 H10 109.411 1.50 -18G H9 C9 H11 109.411 1.50 -18G H10 C9 H11 109.411 1.50 -18G C8 C7 C6 120.749 1.50 -18G C8 C7 C1 120.994 2.25 -18G C6 C7 C1 118.257 1.50 -18G O C1 C7 115.620 1.50 -18G O C1 C2 123.431 1.50 -18G C7 C1 C2 120.949 1.50 -18G C1 O C 118.009 1.50 -18G O C H12 109.428 1.50 -18G O C H13 109.428 1.50 -18G O C H14 109.428 1.50 -18G H12 C H13 109.509 1.50 -18G H12 C H14 109.509 1.50 -18G H13 C H14 109.509 1.50 -18G C7 C6 C4 121.049 1.50 -18G C7 C6 H15 119.484 1.50 -18G C4 C6 H15 119.468 1.50 -18G C6 C4 O1 123.403 1.50 -18G C6 C4 C3 120.780 1.50 -18G O1 C4 C3 115.816 1.50 -18G C4 O1 C5 117.665 1.50 -18G O1 C5 H16 109.428 1.50 -18G O1 C5 H17 109.428 1.50 -18G O1 C5 H18 109.428 1.50 -18G H16 C5 H17 109.509 1.50 -18G H16 C5 H18 109.509 1.50 -18G H17 C5 H18 109.509 1.50 -18G C4 C3 C2 118.215 1.50 -18G C4 C3 C17 121.843 1.50 -18G C2 C3 C17 119.942 1.53 -18G C1 C2 C3 120.750 1.50 -18G C1 C2 H19 119.894 1.50 -18G C3 C2 H19 119.356 1.50 -18G C3 C17 C22 121.096 1.50 -18G C3 C17 C18 121.096 1.50 -18G C22 C17 C18 117.808 1.50 -18G C17 C22 C21 120.887 1.50 -18G C17 C22 H20 119.477 1.50 -18G C21 C22 H20 119.636 1.50 -18G C22 C21 C20 120.251 1.50 -18G C22 C21 H21 119.823 1.50 -18G C20 C21 H21 119.926 1.50 -18G C21 C20 C19 119.915 1.50 -18G C21 C20 H22 120.043 1.50 -18G C19 C20 H22 120.043 1.50 -18G C18 C19 C20 120.251 1.50 -18G C18 C19 H23 119.823 1.50 -18G C20 C19 H23 119.926 1.50 -18G C17 C18 C19 120.887 1.50 -18G C17 C18 H24 119.477 1.50 -18G C19 C18 H24 119.636 1.50 +18G C14 N2 H1 119.879 3.00 +18G C14 N2 H2 119.879 3.00 +18G H1 N2 H2 120.242 3.00 +18G N2 C14 N1 116.812 1.50 +18G N2 C14 N3 117.248 1.50 +18G N1 C14 N3 125.941 1.50 +18G C14 N1 C13 116.740 1.50 +18G N1 C13 N 117.095 1.50 +18G N1 C13 C12 120.470 1.50 +18G N C13 C12 122.435 1.50 +18G C13 N H3 119.897 3.00 +18G C13 N H4 119.897 3.00 +18G H3 N H4 120.206 3.00 +18G C14 N3 C15 116.811 1.50 +18G N3 C15 C12 120.490 1.50 +18G N3 C15 C16 116.280 1.50 +18G C12 C15 C16 123.230 1.50 +18G C15 C16 H5 109.472 1.50 +18G C15 C16 H6 109.472 1.50 +18G C15 C16 H7 109.472 1.50 +18G H5 C16 H6 109.327 3.00 +18G H5 C16 H7 109.327 3.00 +18G H6 C16 H7 109.327 3.00 +18G C13 C12 C15 119.549 2.35 +18G C13 C12 C11 120.298 1.50 +18G C15 C12 C11 120.153 2.34 +18G C12 C11 C10 180.000 3.00 +18G C11 C10 C8 180.000 3.00 +18G C10 C8 C9 110.534 3.00 +18G C10 C8 C7 111.872 2.00 +18G C10 C8 H8 107.505 3.00 +18G C9 C8 C7 112.514 3.00 +18G C9 C8 H8 108.549 2.04 +18G C7 C8 H8 107.612 2.01 +18G C8 C9 H9 109.481 1.50 +18G C8 C9 H10 109.481 1.50 +18G C8 C9 H11 109.481 1.50 +18G H9 C9 H10 109.394 1.50 +18G H9 C9 H11 109.394 1.50 +18G H10 C9 H11 109.394 1.50 +18G C8 C7 C6 121.270 1.87 +18G C8 C7 C1 121.453 3.00 +18G C6 C7 C1 117.277 1.50 +18G O C1 C7 115.593 1.50 +18G O C1 C2 123.478 1.50 +18G C7 C1 C2 120.929 1.50 +18G C1 O C 117.934 2.75 +18G O C H12 109.437 1.50 +18G O C H13 109.437 1.50 +18G O C H14 109.437 1.50 +18G H12 C H13 109.501 1.55 +18G H12 C H14 109.501 1.55 +18G H13 C H14 109.501 1.55 +18G C7 C6 C4 121.226 1.50 +18G C7 C6 H15 119.453 1.50 +18G C4 C6 H15 119.321 1.50 +18G C6 C4 O1 123.190 1.63 +18G C6 C4 C3 120.632 1.50 +18G O1 C4 C3 116.178 1.50 +18G C4 O1 C5 117.758 1.50 +18G O1 C5 H16 109.437 1.50 +18G O1 C5 H17 109.437 1.50 +18G O1 C5 H18 109.437 1.50 +18G H16 C5 H17 109.501 1.55 +18G H16 C5 H18 109.501 1.55 +18G H17 C5 H18 109.501 1.55 +18G C4 C3 C2 118.453 1.50 +18G C4 C3 C17 122.427 1.50 +18G C2 C3 C17 119.120 1.50 +18G C1 C2 C3 121.482 1.50 +18G C1 C2 H19 119.411 1.50 +18G C3 C2 H19 119.107 1.50 +18G C3 C17 C22 121.076 1.50 +18G C3 C17 C18 121.076 1.50 +18G C22 C17 C18 117.847 1.50 +18G C17 C22 C21 120.853 1.50 +18G C17 C22 H20 119.500 1.50 +18G C21 C22 H20 119.647 1.50 +18G C22 C21 C20 120.265 1.50 +18G C22 C21 H21 119.807 1.50 +18G C20 C21 H21 119.929 1.50 +18G C21 C20 C19 119.917 1.50 +18G C21 C20 H22 120.041 1.50 +18G C19 C20 H22 120.041 1.50 +18G C18 C19 C20 120.265 1.50 +18G C18 C19 H23 119.807 1.50 +18G C20 C19 H23 119.929 1.50 +18G C17 C18 C19 120.853 1.50 +18G C17 C18 H24 119.500 1.50 +18G C19 C18 H24 119.647 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -246,36 +306,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -18G sp2_sp2_1 N1 C14 N2 H1 180.000 5.0 2 -18G sp3_sp3_1 C10 C8 C9 H9 180.000 10.0 3 -18G sp2_sp3_7 C6 C7 C8 C10 150.000 10.0 6 -18G const_60 O C1 C7 C8 0.000 10.0 2 -18G const_36 C4 C6 C7 C8 180.000 10.0 2 -18G sp2_sp2_9 C7 C1 O C 180.000 5.0 2 -18G const_53 O C1 C2 C3 180.000 10.0 2 -18G sp3_sp3_11 H12 C O C1 -60.000 10.0 3 -18G const_41 O1 C4 C6 C7 180.000 10.0 2 -18G sp2_sp2_11 C6 C4 O1 C5 180.000 5.0 2 -18G const_44 C2 C3 C4 O1 180.000 10.0 2 -18G sp3_sp3_15 H16 C5 O1 C4 -60.000 10.0 3 -18G const_sp2_sp2_2 N2 C14 N1 C13 180.000 5.0 2 -18G const_56 N2 C14 N3 C15 180.000 10.0 2 -18G const_47 C1 C2 C3 C4 0.000 10.0 2 -18G sp2_sp2_13 C22 C17 C3 C4 180.000 5.0 2 -18G const_17 C3 C17 C22 C21 180.000 10.0 2 -18G const_63 C3 C17 C18 C19 180.000 10.0 2 -18G const_19 C20 C21 C22 C17 0.000 10.0 2 -18G const_23 C19 C20 C21 C22 0.000 10.0 2 -18G const_27 C18 C19 C20 C21 0.000 10.0 2 -18G const_31 C17 C18 C19 C20 0.000 10.0 2 -18G const_sp2_sp2_4 N C13 N1 C14 180.000 5.0 2 -18G sp2_sp2_7 N1 C13 N H3 0.000 5.0 2 -18G const_sp2_sp2_8 C11 C12 C13 N 0.000 5.0 2 -18G const_14 C16 C15 N3 C14 180.000 10.0 2 -18G sp2_sp3_1 N3 C15 C16 H5 150.000 10.0 6 -18G const_12 C11 C12 C15 C16 0.000 10.0 2 -18G other_tor_1 C10 C11 C12 C13 90.000 10.0 1 -18G other_tor_3 C8 C10 C11 C12 180.000 10.0 1 +18G sp2_sp2_1 N1 C14 N2 H1 180.000 5.0 2 +18G sp3_sp3_1 C10 C8 C9 H9 180.000 10.0 3 +18G sp2_sp3_1 C6 C7 C8 C10 150.000 20.0 6 +18G const_0 O C1 C7 C8 0.000 0.0 1 +18G const_1 C4 C6 C7 C8 180.000 0.0 1 +18G sp2_sp2_2 C7 C1 O C 180.000 5.0 2 +18G const_2 O C1 C2 C3 180.000 0.0 1 +18G sp2_sp3_2 H12 C O C1 -60.000 20.0 3 +18G const_3 O1 C4 C6 C7 180.000 0.0 1 +18G sp2_sp2_3 C6 C4 O1 C5 180.000 5.0 2 +18G const_4 C2 C3 C4 O1 180.000 0.0 1 +18G sp2_sp3_3 H16 C5 O1 C4 -60.000 20.0 3 +18G const_5 N2 C14 N1 C13 180.000 0.0 1 +18G const_6 N2 C14 N3 C15 180.000 0.0 1 +18G const_7 C1 C2 C3 C4 0.000 0.0 1 +18G sp2_sp2_4 C22 C17 C3 C4 180.000 5.0 2 +18G const_8 C3 C17 C22 C21 180.000 0.0 1 +18G const_9 C3 C17 C18 C19 180.000 0.0 1 +18G const_10 C20 C21 C22 C17 0.000 0.0 1 +18G const_11 C19 C20 C21 C22 0.000 0.0 1 +18G const_12 C18 C19 C20 C21 0.000 0.0 1 +18G const_13 C17 C18 C19 C20 0.000 0.0 1 +18G const_14 N C13 N1 C14 180.000 0.0 1 +18G sp2_sp2_5 N1 C13 N H3 0.000 5.0 2 +18G const_15 C11 C12 C13 N 0.000 0.0 1 +18G const_16 C16 C15 N3 C14 180.000 0.0 1 +18G sp2_sp3_4 N3 C15 C16 H5 150.000 20.0 6 +18G const_17 C11 C12 C15 C16 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -284,73 +343,100 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -18G chir_1 C8 C7 C10 C9 positive +18G chir_1 C8 C7 C10 C9 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -18G plan-1 C1 0.020 -18G plan-1 C17 0.020 -18G plan-1 C2 0.020 -18G plan-1 C3 0.020 -18G plan-1 C4 0.020 -18G plan-1 C6 0.020 -18G plan-1 C7 0.020 -18G plan-1 C8 0.020 -18G plan-1 H15 0.020 -18G plan-1 H19 0.020 -18G plan-1 O 0.020 -18G plan-1 O1 0.020 -18G plan-2 C11 0.020 -18G plan-2 C12 0.020 -18G plan-2 C13 0.020 -18G plan-2 C14 0.020 -18G plan-2 C15 0.020 -18G plan-2 C16 0.020 -18G plan-2 N 0.020 -18G plan-2 N1 0.020 -18G plan-2 N2 0.020 -18G plan-2 N3 0.020 -18G plan-3 C17 0.020 -18G plan-3 C18 0.020 -18G plan-3 C19 0.020 -18G plan-3 C20 0.020 -18G plan-3 C21 0.020 -18G plan-3 C22 0.020 -18G plan-3 C3 0.020 -18G plan-3 H20 0.020 -18G plan-3 H21 0.020 -18G plan-3 H22 0.020 -18G plan-3 H23 0.020 -18G plan-3 H24 0.020 -18G plan-4 C14 0.020 -18G plan-4 H1 0.020 -18G plan-4 H2 0.020 -18G plan-4 N2 0.020 -18G plan-5 C13 0.020 -18G plan-5 H3 0.020 -18G plan-5 H4 0.020 -18G plan-5 N 0.020 +18G plan-1 C1 0.020 +18G plan-1 C17 0.020 +18G plan-1 C2 0.020 +18G plan-1 C3 0.020 +18G plan-1 C4 0.020 +18G plan-1 C6 0.020 +18G plan-1 C7 0.020 +18G plan-1 C8 0.020 +18G plan-1 H15 0.020 +18G plan-1 H19 0.020 +18G plan-1 O 0.020 +18G plan-1 O1 0.020 +18G plan-2 C11 0.020 +18G plan-2 C12 0.020 +18G plan-2 C13 0.020 +18G plan-2 C14 0.020 +18G plan-2 C15 0.020 +18G plan-2 C16 0.020 +18G plan-2 N 0.020 +18G plan-2 N1 0.020 +18G plan-2 N2 0.020 +18G plan-2 N3 0.020 +18G plan-3 C17 0.020 +18G plan-3 C18 0.020 +18G plan-3 C19 0.020 +18G plan-3 C20 0.020 +18G plan-3 C21 0.020 +18G plan-3 C22 0.020 +18G plan-3 C3 0.020 +18G plan-3 H20 0.020 +18G plan-3 H21 0.020 +18G plan-3 H22 0.020 +18G plan-3 H23 0.020 +18G plan-3 H24 0.020 +18G plan-4 C14 0.020 +18G plan-4 H1 0.020 +18G plan-4 H2 0.020 +18G plan-4 N2 0.020 +18G plan-5 C13 0.020 +18G plan-5 H3 0.020 +18G plan-5 H4 0.020 +18G plan-5 N 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +18G ring-1 C7 YES +18G ring-1 C1 YES +18G ring-1 C6 YES +18G ring-1 C4 YES +18G ring-1 C3 YES +18G ring-1 C2 YES +18G ring-2 C14 YES +18G ring-2 N1 YES +18G ring-2 C13 YES +18G ring-2 N3 YES +18G ring-2 C15 YES +18G ring-2 C12 YES +18G ring-3 C17 YES +18G ring-3 C22 YES +18G ring-3 C21 YES +18G ring-3 C20 YES +18G ring-3 C19 YES +18G ring-3 C18 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -18G SMILES ACDLabs 12.01 C(#CC(c2cc(OC)c(c1ccccc1)cc2OC)C)c3c(nc(nc3C)N)N -18G InChI InChI 1.03 InChI=1S/C23H24N4O2/c1-14(10-11-17-15(2)26-23(25)27-22(17)24)18-12-21(29-4)19(13-20(18)28-3)16-8-6-5-7-9-16/h5-9,12-14H,1-4H3,(H4,24,25,26,27)/t14-/m0/s1 -18G InChIKey InChI 1.03 TWSMBNBBXDQFQK-AWEZNQCLSA-N -18G SMILES_CANONICAL CACTVS 3.370 COc1cc(c(OC)cc1[C@@H](C)C#Cc2c(C)nc(N)nc2N)c3ccccc3 -18G SMILES CACTVS 3.370 COc1cc(c(OC)cc1[CH](C)C#Cc2c(C)nc(N)nc2N)c3ccccc3 -18G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 Cc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(c(cc2OC)c3ccccc3)OC -18G SMILES "OpenEye OEToolkits" 1.7.6 Cc1c(c(nc(n1)N)N)C#CC(C)c2cc(c(cc2OC)c3ccccc3)OC +18G SMILES ACDLabs 12.01 "C(#CC(c2cc(OC)c(c1ccccc1)cc2OC)C)c3c(nc(nc3C)N)N" +18G InChI InChI 1.03 "InChI=1S/C23H24N4O2/c1-14(10-11-17-15(2)26-23(25)27-22(17)24)18-12-21(29-4)19(13-20(18)28-3)16-8-6-5-7-9-16/h5-9,12-14H,1-4H3,(H4,24,25,26,27)/t14-/m0/s1" +18G InChIKey InChI 1.03 TWSMBNBBXDQFQK-AWEZNQCLSA-N +18G SMILES_CANONICAL CACTVS 3.370 "COc1cc(c(OC)cc1[C@@H](C)C#Cc2c(C)nc(N)nc2N)c3ccccc3" +18G SMILES CACTVS 3.370 "COc1cc(c(OC)cc1[CH](C)C#Cc2c(C)nc(N)nc2N)c3ccccc3" +18G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(c(cc2OC)c3ccccc3)OC" +18G SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(c(nc(n1)N)N)C#CC(C)c2cc(c(cc2OC)c3ccccc3)OC" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -18G acedrg 243 "dictionary generator" -18G acedrg_database 11 "data source" -18G rdkit 2017.03.2 "Chemoinformatics tool" -18G refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +18G acedrg 326 "dictionary generator" +18G acedrg_database 12 "data source" +18G rdkit 2023.03.3 "Chemoinformatics tool" +18G servalcat 0.4.120 'optimization tool' diff --git a/1/18H.cif b/1/18H.cif index 002b3683c..1919b837c 100644 --- a/1/18H.cif +++ b/1/18H.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,129 +7,185 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -18H 18H 5-[3-(2-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine NON-POLYMER 49 27 . -# +18H 18H "5-[3-(2-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine" NON-POLYMER 49 27 . + data_comp_18H -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -18H CAB C CH3 0 19.707 -37.421 9.769 -18H C6 C CR6 0 19.057 -36.141 9.339 -18H N1 N NRD6 0 19.076 -35.862 8.024 -18H C2 C CR6 0 18.500 -34.713 7.592 -18H NAD N NH2 0 18.531 -34.459 6.282 -18H N3 N NRD6 0 17.898 -33.807 8.386 -18H C4 C CR6 0 17.863 -34.056 9.704 -18H NAE N NH2 0 17.262 -33.149 10.492 -18H C5 C CR6 0 18.456 -35.254 10.228 -18H CAF C CSP 0 18.420 -35.529 11.643 -18H CAG C CSP 0 18.314 -35.760 12.811 -18H CBA C CH1 0 18.117 -36.036 14.245 -18H CAC C CH3 0 18.782 -34.970 15.094 -18H CAZ C CR6 0 18.523 -37.463 14.614 -18H CAY C CR6 0 19.843 -37.930 14.537 -18H CAO C CR16 0 20.164 -39.231 14.883 -18H OAR O O2 0 20.787 -37.031 14.112 -18H CAA C CH3 0 21.627 -37.375 13.011 -18H CAN C CR16 0 17.534 -38.374 15.051 -18H CAM C CR16 0 17.862 -39.676 15.393 -18H CAW C CR6 0 19.177 -40.127 15.316 -18H CAV C CR6 0 19.537 -41.520 15.679 -18H CAK C CR16 0 20.586 -41.789 16.559 -18H CAI C CR16 0 20.921 -43.094 16.895 -18H CAH C CR16 0 20.213 -44.152 16.359 -18H CAJ C CR16 0 19.171 -43.908 15.487 -18H CAL C CR16 0 18.835 -42.604 15.148 -18H H1 H H 0 19.070 -37.958 10.269 -18H H2 H H 0 20.472 -37.222 10.332 -18H H3 H H 0 20.003 -37.918 8.989 -18H H4 H H 0 17.794 -34.234 5.864 -18H H5 H H 0 19.289 -34.517 5.845 -18H H6 H H 0 17.565 -32.327 10.522 -18H H7 H H 0 16.566 -33.382 10.973 -18H H8 H H 0 17.137 -35.965 14.394 -18H H9 H H 0 18.943 -35.318 15.989 -18H H10 H H 0 18.200 -34.193 15.152 -18H H11 H H 0 19.629 -34.708 14.692 -18H H12 H H 0 21.053 -39.516 14.824 -18H H13 H H 0 21.176 -38.021 12.442 -18H H14 H H 0 22.453 -37.760 13.345 -18H H15 H H 0 21.827 -36.576 12.498 -18H H16 H H 0 16.637 -38.091 15.111 -18H H17 H H 0 17.184 -40.265 15.683 -18H H18 H H 0 21.076 -41.071 16.930 -18H H19 H H 0 21.633 -43.258 17.492 -18H H20 H H 0 20.441 -45.039 16.589 -18H H21 H H 0 18.687 -44.629 15.119 -18H H22 H H 0 18.120 -42.446 14.550 +18H CAB CAB C CH3 0 -5.673 -1.229 -0.286 +18H C6 C6 C CR6 0 -5.274 0.220 -0.278 +18H N1 N1 N N20 0 -6.270 1.113 -0.391 +18H C2 C2 C CR6 0 -5.937 2.422 -0.385 +18H NAD NAD N NH2 0 -6.946 3.315 -0.503 +18H N3 N3 N N20 0 -4.696 2.926 -0.271 +18H C4 C4 C CR6 0 -3.685 2.054 -0.153 +18H NAE NAE N NH2 0 -2.450 2.572 -0.040 +18H C5 C5 C CR6 0 -3.951 0.651 -0.152 +18H CAF CAF C CSP 0 -2.887 -0.309 -0.027 +18H CAG CAG C CSP 0 -1.987 -1.086 0.074 +18H CBA CBA C CH1 0 -0.853 -2.021 0.192 +18H CAC CAC C CH3 0 -1.078 -2.968 1.375 +18H CAZ CAZ C CR6 0 0.501 -1.318 0.227 +18H CAY CAY C CR6 0 1.593 -1.753 -0.539 +18H CAO CAO C CR16 0 2.821 -1.091 -0.479 +18H OAR OAR O O 0 1.334 -2.865 -1.334 +18H CAA CAA C CH3 0 2.227 -3.606 -2.172 +18H CAN CAN C CR16 0 0.715 -0.209 1.045 +18H CAM CAM C CR16 0 1.935 0.440 1.098 +18H CAW CAW C CR6 0 3.020 0.043 0.326 +18H CAV CAV C CR6 0 4.350 0.753 0.409 +18H CAK CAK C CR16 0 4.459 2.076 0.855 +18H CAI CAI C CR16 0 5.680 2.731 0.912 +18H CAH CAH C CR16 0 6.824 2.103 0.504 +18H CAJ CAJ C CR16 0 6.757 0.817 0.040 +18H CAL CAL C CR16 0 5.541 0.155 -0.024 +18H H1 H1 H H 0 -5.174 -1.700 -0.971 +18H H2 H2 H H 0 -6.622 -1.308 -0.471 +18H H3 H3 H H 0 -5.480 -1.622 0.578 +18H H4 H4 H H 0 -6.779 4.177 -0.504 +18H H5 H5 H H 0 -7.776 3.037 -0.579 +18H H6 H6 H H 0 -2.341 3.442 -0.047 +18H H7 H7 H H 0 -1.744 2.065 0.040 +18H H8 H8 H H 0 -0.908 -2.556 -0.635 +18H H9 H9 H H 0 -0.326 -3.581 1.449 +18H H10 H10 H H 0 -1.896 -3.476 1.234 +18H H11 H11 H H 0 -1.156 -2.451 2.196 +18H H12 H12 H H 0 3.532 -1.404 -1.024 +18H H13 H13 H H 0 2.568 -3.028 -2.873 +18H H14 H14 H H 0 1.751 -4.353 -2.570 +18H H15 H15 H H 0 2.967 -3.940 -1.639 +18H H16 H16 H H 0 0.005 0.108 1.581 +18H H17 H17 H H 0 2.016 1.185 1.668 +18H H18 H18 H H 0 3.691 2.538 1.143 +18H H19 H19 H H 0 5.720 3.618 1.231 +18H H20 H20 H H 0 7.654 2.552 0.541 +18H H21 H21 H H 0 7.543 0.378 -0.241 +18H H22 H22 H H 0 5.531 -0.733 -0.336 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +18H CAB C(C[6a]C[6a]N[6a])(H)3 +18H C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CH3){1|N<2>,2|N<3>} +18H N1 N[6a](C[6a]C[6a]C)(C[6a]N[6a]N){1|C<2>,1|C<3>} +18H C2 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|C<4>,1|N<3>} +18H NAD N(C[6a]N[6a]2)(H)2 +18H N3 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +18H C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<4>,1|N<2>,1|N<3>} +18H NAE N(C[6a]C[6a]N[6a])(H)2 +18H C5 C[6a](C[6a]N[6a]C)(C[6a]N[6a]N)(CC){1|C<3>} +18H CAF C(C[6a]C[6a]2)(CC) +18H CAG C(CC[6a]CH)(CC[6a]) +18H CBA C(C[6a]C[6a]2)(CH3)(CC)(H) +18H CAC C(CC[6a]CH)(H)3 +18H CAZ C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,2|H<1>} +18H CAY C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|H<1>,2|C<3>} +18H CAO C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(H){1|C<4>,1|H<1>,3|C<3>} +18H OAR O(C[6a]C[6a]2)(CH3) +18H CAA C(OC[6a])(H)3 +18H CAN C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|O<2>,2|C<3>} +18H CAM C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +18H CAW C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|O<2>,3|C<3>,3|H<1>} +18H CAV C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +18H CAK C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +18H CAI C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +18H CAH C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +18H CAJ C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +18H CAL C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +18H H1 H(CC[6a]HH) +18H H2 H(CC[6a]HH) +18H H3 H(CC[6a]HH) +18H H4 H(NC[6a]H) +18H H5 H(NC[6a]H) +18H H6 H(NC[6a]H) +18H H7 H(NC[6a]H) +18H H8 H(CC[6a]CC) +18H H9 H(CCHH) +18H H10 H(CCHH) +18H H11 H(CCHH) +18H H12 H(C[6a]C[6a]2) +18H H13 H(CHHO) +18H H14 H(CHHO) +18H H15 H(CHHO) +18H H16 H(C[6a]C[6a]2) +18H H17 H(C[6a]C[6a]2) +18H H18 H(C[6a]C[6a]2) +18H H19 H(C[6a]C[6a]2) +18H H20 H(C[6a]C[6a]2) +18H H21 H(C[6a]C[6a]2) +18H H22 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -18H C2 NAD SINGLE n 1.334 0.0100 1.334 0.0100 -18H N1 C2 SINGLE y 1.350 0.0100 1.350 0.0100 -18H C2 N3 DOUBLE y 1.342 0.0100 1.342 0.0100 -18H C6 N1 DOUBLE y 1.339 0.0100 1.339 0.0100 -18H N3 C4 SINGLE y 1.339 0.0100 1.339 0.0100 -18H CAB C6 SINGLE n 1.497 0.0100 1.497 0.0100 -18H C6 C5 SINGLE y 1.376 0.0200 1.376 0.0200 -18H C4 C5 DOUBLE y 1.433 0.0100 1.433 0.0100 -18H C4 NAE SINGLE n 1.343 0.0100 1.343 0.0100 -18H C5 CAF SINGLE n 1.439 0.0120 1.439 0.0120 -18H CAF CAG TRIPLE n 1.195 0.0100 1.195 0.0100 -18H CAG CBA SINGLE n 1.472 0.0100 1.472 0.0100 -18H OAR CAA SINGLE n 1.424 0.0117 1.424 0.0117 -18H CAY OAR SINGLE n 1.365 0.0147 1.365 0.0147 -18H CBA CAZ SINGLE n 1.523 0.0100 1.523 0.0100 -18H CBA CAC SINGLE n 1.514 0.0110 1.514 0.0110 -18H CAZ CAY DOUBLE y 1.392 0.0100 1.392 0.0100 -18H CAY CAO SINGLE y 1.378 0.0100 1.378 0.0100 -18H CAZ CAN SINGLE y 1.404 0.0139 1.404 0.0139 -18H CAO CAW DOUBLE y 1.398 0.0100 1.398 0.0100 -18H CAN CAM DOUBLE y 1.384 0.0100 1.384 0.0100 -18H CAM CAW SINGLE y 1.392 0.0100 1.392 0.0100 -18H CAW CAV SINGLE n 1.484 0.0100 1.484 0.0100 -18H CAV CAL SINGLE y 1.392 0.0100 1.392 0.0100 -18H CAJ CAL DOUBLE y 1.386 0.0100 1.386 0.0100 -18H CAV CAK DOUBLE y 1.392 0.0100 1.392 0.0100 -18H CAH CAJ SINGLE y 1.376 0.0124 1.376 0.0124 -18H CAK CAI SINGLE y 1.386 0.0100 1.386 0.0100 -18H CAI CAH DOUBLE y 1.376 0.0124 1.376 0.0124 -18H CAB H1 SINGLE n 1.089 0.0100 0.971 0.0138 -18H CAB H2 SINGLE n 1.089 0.0100 0.971 0.0138 -18H CAB H3 SINGLE n 1.089 0.0100 0.971 0.0138 -18H NAD H4 SINGLE n 1.016 0.0100 0.877 0.0200 -18H NAD H5 SINGLE n 1.016 0.0100 0.877 0.0200 -18H NAE H6 SINGLE n 1.016 0.0100 0.877 0.0200 -18H NAE H7 SINGLE n 1.016 0.0100 0.877 0.0200 -18H CBA H8 SINGLE n 1.089 0.0100 0.994 0.0200 -18H CAC H9 SINGLE n 1.089 0.0100 0.973 0.0148 -18H CAC H10 SINGLE n 1.089 0.0100 0.973 0.0148 -18H CAC H11 SINGLE n 1.089 0.0100 0.973 0.0148 -18H CAO H12 SINGLE n 1.082 0.0130 0.935 0.0101 -18H CAA H13 SINGLE n 1.089 0.0100 0.971 0.0157 -18H CAA H14 SINGLE n 1.089 0.0100 0.971 0.0157 -18H CAA H15 SINGLE n 1.089 0.0100 0.971 0.0157 -18H CAN H16 SINGLE n 1.082 0.0130 0.943 0.0173 -18H CAM H17 SINGLE n 1.082 0.0130 0.943 0.0170 -18H CAK H18 SINGLE n 1.082 0.0130 0.945 0.0170 -18H CAI H19 SINGLE n 1.082 0.0130 0.943 0.0180 -18H CAH H20 SINGLE n 1.082 0.0130 0.944 0.0161 -18H CAJ H21 SINGLE n 1.082 0.0130 0.943 0.0180 -18H CAL H22 SINGLE n 1.082 0.0130 0.945 0.0170 +18H C2 NAD SINGLE n 1.350 0.0100 1.350 0.0100 +18H N1 C2 SINGLE y 1.350 0.0100 1.350 0.0100 +18H C2 N3 DOUBLE y 1.343 0.0100 1.343 0.0100 +18H C6 N1 DOUBLE y 1.341 0.0100 1.341 0.0100 +18H N3 C4 SINGLE y 1.340 0.0100 1.340 0.0100 +18H CAB C6 SINGLE n 1.502 0.0100 1.502 0.0100 +18H C6 C5 SINGLE y 1.397 0.0112 1.397 0.0112 +18H C4 C5 DOUBLE y 1.426 0.0115 1.426 0.0115 +18H C4 NAE SINGLE n 1.340 0.0100 1.340 0.0100 +18H C5 CAF SINGLE n 1.437 0.0100 1.437 0.0100 +18H CAF CAG TRIPLE n 1.193 0.0100 1.193 0.0100 +18H CAG CBA SINGLE n 1.473 0.0100 1.473 0.0100 +18H OAR CAA SINGLE n 1.424 0.0142 1.424 0.0142 +18H CAY OAR SINGLE n 1.370 0.0173 1.370 0.0173 +18H CBA CAZ SINGLE n 1.518 0.0100 1.518 0.0100 +18H CBA CAC SINGLE n 1.531 0.0110 1.531 0.0110 +18H CAZ CAY DOUBLE y 1.397 0.0123 1.397 0.0123 +18H CAY CAO SINGLE y 1.390 0.0100 1.390 0.0100 +18H CAZ CAN SINGLE y 1.393 0.0114 1.393 0.0114 +18H CAO CAW DOUBLE y 1.398 0.0100 1.398 0.0100 +18H CAN CAM DOUBLE y 1.385 0.0100 1.385 0.0100 +18H CAM CAW SINGLE y 1.384 0.0100 1.384 0.0100 +18H CAW CAV SINGLE n 1.484 0.0111 1.484 0.0111 +18H CAV CAL SINGLE y 1.392 0.0101 1.392 0.0101 +18H CAJ CAL DOUBLE y 1.386 0.0100 1.386 0.0100 +18H CAV CAK DOUBLE y 1.392 0.0101 1.392 0.0101 +18H CAH CAJ SINGLE y 1.376 0.0151 1.376 0.0151 +18H CAK CAI SINGLE y 1.386 0.0100 1.386 0.0100 +18H CAI CAH DOUBLE y 1.376 0.0151 1.376 0.0151 +18H CAB H1 SINGLE n 1.092 0.0100 0.969 0.0191 +18H CAB H2 SINGLE n 1.092 0.0100 0.969 0.0191 +18H CAB H3 SINGLE n 1.092 0.0100 0.969 0.0191 +18H NAD H4 SINGLE n 1.013 0.0120 0.877 0.0200 +18H NAD H5 SINGLE n 1.013 0.0120 0.877 0.0200 +18H NAE H6 SINGLE n 1.013 0.0120 0.875 0.0200 +18H NAE H7 SINGLE n 1.013 0.0120 0.875 0.0200 +18H CBA H8 SINGLE n 1.092 0.0100 0.990 0.0200 +18H CAC H9 SINGLE n 1.092 0.0100 0.973 0.0153 +18H CAC H10 SINGLE n 1.092 0.0100 0.973 0.0153 +18H CAC H11 SINGLE n 1.092 0.0100 0.973 0.0153 +18H CAO H12 SINGLE n 1.085 0.0150 0.950 0.0100 +18H CAA H13 SINGLE n 1.092 0.0100 0.971 0.0159 +18H CAA H14 SINGLE n 1.092 0.0100 0.971 0.0159 +18H CAA H15 SINGLE n 1.092 0.0100 0.971 0.0159 +18H CAN H16 SINGLE n 1.085 0.0150 0.944 0.0143 +18H CAM H17 SINGLE n 1.085 0.0150 0.944 0.0150 +18H CAK H18 SINGLE n 1.085 0.0150 0.945 0.0176 +18H CAI H19 SINGLE n 1.085 0.0150 0.943 0.0175 +18H CAH H20 SINGLE n 1.085 0.0150 0.944 0.0170 +18H CAJ H21 SINGLE n 1.085 0.0150 0.943 0.0175 +18H CAL H22 SINGLE n 1.085 0.0150 0.945 0.0176 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -138,89 +193,90 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -18H C6 CAB H1 109.472 1.50 -18H C6 CAB H2 109.472 1.50 -18H C6 CAB H3 109.472 1.50 -18H H1 CAB H2 109.339 1.66 -18H H1 CAB H3 109.339 1.66 -18H H2 CAB H3 109.339 1.66 -18H N1 C6 CAB 117.152 1.50 -18H N1 C6 C5 120.348 1.50 -18H CAB C6 C5 122.500 2.46 -18H C2 N1 C6 117.291 1.50 -18H NAD C2 N1 118.051 1.50 -18H NAD C2 N3 117.794 1.50 -18H N1 C2 N3 124.155 1.50 -18H C2 NAD H4 119.826 1.50 -18H C2 NAD H5 119.826 1.50 -18H H4 NAD H5 120.348 1.96 -18H C2 N3 C4 117.338 1.50 -18H N3 C4 C5 120.975 1.50 -18H N3 C4 NAE 117.395 1.55 -18H C5 C4 NAE 121.629 1.50 -18H C4 NAE H6 119.860 1.50 -18H C4 NAE H7 119.860 1.50 -18H H6 NAE H7 120.280 1.85 -18H C6 C5 C4 119.892 1.50 -18H C6 C5 CAF 120.054 1.50 -18H C4 C5 CAF 120.054 1.50 -18H C5 CAF CAG 176.822 1.59 -18H CAF CAG CBA 180.000 3.00 -18H CAG CBA CAZ 112.145 2.00 -18H CAG CBA CAC 110.326 2.62 -18H CAG CBA H8 106.629 1.50 -18H CAZ CBA CAC 112.933 2.00 -18H CAZ CBA H8 107.683 1.50 -18H CAC CBA H8 108.681 1.50 -18H CBA CAC H9 109.528 1.50 -18H CBA CAC H10 109.528 1.50 -18H CBA CAC H11 109.528 1.50 -18H H9 CAC H10 109.411 1.50 -18H H9 CAC H11 109.411 1.50 -18H H10 CAC H11 109.411 1.50 -18H CBA CAZ CAY 121.060 2.25 -18H CBA CAZ CAN 120.814 1.50 -18H CAY CAZ CAN 118.126 1.50 -18H OAR CAY CAZ 115.686 1.50 -18H OAR CAY CAO 123.497 1.50 -18H CAZ CAY CAO 120.817 1.50 -18H CAY CAO CAW 120.177 1.50 -18H CAY CAO H12 119.766 1.50 -18H CAW CAO H12 120.048 1.50 -18H CAA OAR CAY 118.009 1.50 -18H OAR CAA H13 109.428 1.50 -18H OAR CAA H14 109.428 1.50 -18H OAR CAA H15 109.428 1.50 -18H H13 CAA H14 109.509 1.50 -18H H13 CAA H15 109.509 1.50 -18H H14 CAA H15 109.509 1.50 -18H CAZ CAN CAM 121.009 1.50 -18H CAZ CAN H16 119.323 1.50 -18H CAM CAN H16 119.668 1.50 -18H CAN CAM CAW 121.363 1.50 -18H CAN CAM H17 119.311 1.50 -18H CAW CAM H17 119.326 1.50 -18H CAO CAW CAM 118.517 1.50 -18H CAO CAW CAV 120.264 1.50 -18H CAM CAW CAV 121.219 1.50 -18H CAW CAV CAL 121.096 1.50 -18H CAW CAV CAK 121.096 1.50 -18H CAL CAV CAK 117.808 1.50 -18H CAV CAK CAI 120.887 1.50 -18H CAV CAK H18 119.477 1.50 -18H CAI CAK H18 119.636 1.50 -18H CAK CAI CAH 120.251 1.50 -18H CAK CAI H19 119.823 1.50 -18H CAH CAI H19 119.926 1.50 -18H CAJ CAH CAI 119.915 1.50 -18H CAJ CAH H20 120.043 1.50 -18H CAI CAH H20 120.043 1.50 -18H CAL CAJ CAH 120.251 1.50 -18H CAL CAJ H21 119.823 1.50 -18H CAH CAJ H21 119.926 1.50 -18H CAV CAL CAJ 120.887 1.50 -18H CAV CAL H22 119.477 1.50 -18H CAJ CAL H22 119.636 1.50 +18H C6 CAB H1 109.472 1.50 +18H C6 CAB H2 109.472 1.50 +18H C6 CAB H3 109.472 1.50 +18H H1 CAB H2 109.327 3.00 +18H H1 CAB H3 109.327 3.00 +18H H2 CAB H3 109.327 3.00 +18H N1 C6 CAB 116.280 1.50 +18H N1 C6 C5 120.490 1.50 +18H CAB C6 C5 123.230 1.50 +18H C2 N1 C6 116.811 1.50 +18H NAD C2 N1 117.248 1.50 +18H NAD C2 N3 116.812 1.50 +18H N1 C2 N3 125.941 1.50 +18H C2 NAD H4 119.879 3.00 +18H C2 NAD H5 119.879 3.00 +18H H4 NAD H5 120.242 3.00 +18H C2 N3 C4 116.740 1.50 +18H N3 C4 C5 120.470 1.50 +18H N3 C4 NAE 117.095 1.50 +18H C5 C4 NAE 122.435 1.50 +18H C4 NAE H6 119.897 3.00 +18H C4 NAE H7 119.897 3.00 +18H H6 NAE H7 120.206 3.00 +18H C6 C5 C4 119.549 2.35 +18H C6 C5 CAF 120.153 2.34 +18H C4 C5 CAF 120.298 1.50 +18H C5 CAF CAG 180.000 3.00 +18H CAF CAG CBA 180.000 3.00 +18H CAG CBA CAZ 111.872 2.00 +18H CAG CBA CAC 110.534 3.00 +18H CAG CBA H8 107.505 3.00 +18H CAZ CBA CAC 112.514 3.00 +18H CAZ CBA H8 107.612 2.01 +18H CAC CBA H8 108.549 2.04 +18H CBA CAC H9 109.481 1.50 +18H CBA CAC H10 109.481 1.50 +18H CBA CAC H11 109.481 1.50 +18H H9 CAC H10 109.394 1.50 +18H H9 CAC H11 109.394 1.50 +18H H10 CAC H11 109.394 1.50 +18H CBA CAZ CAY 121.639 3.00 +18H CBA CAZ CAN 121.457 1.87 +18H CAY CAZ CAN 116.904 1.50 +18H OAR CAY CAZ 115.605 1.50 +18H OAR CAY CAO 123.490 1.50 +18H CAZ CAY CAO 120.905 1.50 +18H CAY CAO CAW 120.692 1.50 +18H CAY CAO H12 119.487 1.50 +18H CAW CAO H12 119.821 1.50 +18H CAA OAR CAY 117.934 2.75 +18H OAR CAA H13 109.437 1.50 +18H OAR CAA H14 109.437 1.50 +18H OAR CAA H15 109.437 1.50 +18H H13 CAA H14 109.501 1.55 +18H H13 CAA H15 109.501 1.55 +18H H14 CAA H15 109.501 1.55 +18H CAZ CAN CAM 121.174 1.50 +18H CAZ CAN H16 119.223 1.50 +18H CAM CAN H16 119.604 1.50 +18H CAN CAM CAW 121.503 1.50 +18H CAN CAM H17 119.237 1.50 +18H CAW CAM H17 119.260 1.50 +18H CAO CAW CAM 118.823 1.50 +18H CAO CAW CAV 120.126 3.00 +18H CAM CAW CAV 121.051 1.50 +18H CAW CAV CAL 121.076 1.50 +18H CAW CAV CAK 121.076 1.50 +18H CAL CAV CAK 117.847 1.50 +18H CAV CAK CAI 120.853 1.50 +18H CAV CAK H18 119.500 1.50 +18H CAI CAK H18 119.647 1.50 +18H CAK CAI CAH 120.265 1.50 +18H CAK CAI H19 119.807 1.50 +18H CAH CAI H19 119.929 1.50 +18H CAJ CAH CAI 119.917 1.50 +18H CAJ CAH H20 120.041 1.50 +18H CAI CAH H20 120.041 1.50 +18H CAL CAJ CAH 120.265 1.50 +18H CAL CAJ H21 119.807 1.50 +18H CAH CAJ H21 119.929 1.50 +18H CAV CAL CAJ 120.853 1.50 +18H CAV CAL H22 119.500 1.50 +18H CAJ CAL H22 119.647 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -231,34 +287,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -18H sp2_sp3_1 N1 C6 CAB H1 150.000 10.0 6 -18H sp3_sp3_5 H9 CAC CBA CAG 180.000 10.0 3 -18H sp2_sp3_7 CAY CAZ CBA CAG 150.000 10.0 6 -18H const_36 OAR CAY CAZ CBA 0.000 10.0 2 -18H const_58 CAM CAN CAZ CBA 180.000 10.0 2 -18H const_38 CAW CAO CAY OAR 180.000 10.0 2 -18H sp2_sp2_9 CAZ CAY OAR CAA 180.000 5.0 2 -18H const_41 CAY CAO CAW CAM 0.000 10.0 2 -18H sp3_sp3_2 H13 CAA OAR CAY -60.000 10.0 3 -18H const_49 CAW CAM CAN CAZ 0.000 10.0 2 -18H const_45 CAN CAM CAW CAO 0.000 10.0 2 -18H const_sp2_sp2_2 CAB C6 N1 C2 180.000 5.0 2 -18H const_56 CAF C5 C6 CAB 0.000 10.0 2 -18H sp2_sp2_11 CAL CAV CAW CAO 180.000 5.0 2 -18H const_62 CAI CAK CAV CAW 180.000 10.0 2 -18H const_14 CAJ CAL CAV CAW 180.000 10.0 2 -18H const_29 CAH CAI CAK CAV 0.000 10.0 2 -18H const_25 CAJ CAH CAI CAK 0.000 10.0 2 -18H const_21 CAI CAH CAJ CAL 0.000 10.0 2 -18H const_17 CAH CAJ CAL CAV 0.000 10.0 2 -18H const_sp2_sp2_4 NAD C2 N1 C6 180.000 5.0 2 -18H sp2_sp2_1 N1 C2 NAD H4 180.000 5.0 2 -18H const_sp2_sp2_6 NAD C2 N3 C4 180.000 5.0 2 -18H const_sp2_sp2_8 NAE C4 N3 C2 180.000 5.0 2 -18H sp2_sp2_7 N3 C4 NAE H6 0.000 5.0 2 -18H const_12 NAE C4 C5 CAF 0.000 10.0 2 -18H other_tor_1 CAG CAF C5 C6 90.000 10.0 1 -18H other_tor_3 C5 CAF CAG CBA 180.000 10.0 1 +18H sp2_sp3_1 N1 C6 CAB H1 150.000 20.0 6 +18H sp3_sp3_1 H9 CAC CBA CAG 180.000 10.0 3 +18H sp2_sp3_2 CAY CAZ CBA CAG 150.000 20.0 6 +18H const_0 OAR CAY CAZ CBA 0.000 0.0 1 +18H const_1 CAM CAN CAZ CBA 180.000 0.0 1 +18H const_2 CAW CAO CAY OAR 180.000 0.0 1 +18H sp2_sp2_1 CAZ CAY OAR CAA 180.000 5.0 2 +18H const_3 CAY CAO CAW CAM 0.000 0.0 1 +18H sp2_sp3_3 H13 CAA OAR CAY -60.000 20.0 3 +18H const_4 CAW CAM CAN CAZ 0.000 0.0 1 +18H const_5 CAN CAM CAW CAO 0.000 0.0 1 +18H const_6 CAB C6 N1 C2 180.000 0.0 1 +18H const_7 CAF C5 C6 CAB 0.000 0.0 1 +18H sp2_sp2_2 CAL CAV CAW CAO 180.000 5.0 2 +18H const_8 CAI CAK CAV CAW 180.000 0.0 1 +18H const_9 CAJ CAL CAV CAW 180.000 0.0 1 +18H const_10 CAH CAI CAK CAV 0.000 0.0 1 +18H const_11 CAJ CAH CAI CAK 0.000 0.0 1 +18H const_12 CAI CAH CAJ CAL 0.000 0.0 1 +18H const_13 CAH CAJ CAL CAV 0.000 0.0 1 +18H const_14 NAD C2 N1 C6 180.000 0.0 1 +18H sp2_sp2_3 N1 C2 NAD H4 180.000 5.0 2 +18H const_15 NAD C2 N3 C4 180.000 0.0 1 +18H const_16 NAE C4 N3 C2 180.000 0.0 1 +18H sp2_sp2_4 N3 C4 NAE H6 0.000 5.0 2 +18H const_17 NAE C4 C5 CAF 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -267,73 +322,100 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -18H chir_1 CBA CAZ CAG CAC positive +18H chir_1 CBA CAZ CAG CAC positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -18H plan-1 CAM 0.020 -18H plan-1 CAN 0.020 -18H plan-1 CAO 0.020 -18H plan-1 CAV 0.020 -18H plan-1 CAW 0.020 -18H plan-1 CAY 0.020 -18H plan-1 CAZ 0.020 -18H plan-1 CBA 0.020 -18H plan-1 H12 0.020 -18H plan-1 H16 0.020 -18H plan-1 H17 0.020 -18H plan-1 OAR 0.020 -18H plan-2 C2 0.020 -18H plan-2 C4 0.020 -18H plan-2 C5 0.020 -18H plan-2 C6 0.020 -18H plan-2 CAB 0.020 -18H plan-2 CAF 0.020 -18H plan-2 N1 0.020 -18H plan-2 N3 0.020 -18H plan-2 NAD 0.020 -18H plan-2 NAE 0.020 -18H plan-3 CAH 0.020 -18H plan-3 CAI 0.020 -18H plan-3 CAJ 0.020 -18H plan-3 CAK 0.020 -18H plan-3 CAL 0.020 -18H plan-3 CAV 0.020 -18H plan-3 CAW 0.020 -18H plan-3 H18 0.020 -18H plan-3 H19 0.020 -18H plan-3 H20 0.020 -18H plan-3 H21 0.020 -18H plan-3 H22 0.020 -18H plan-4 C2 0.020 -18H plan-4 H4 0.020 -18H plan-4 H5 0.020 -18H plan-4 NAD 0.020 -18H plan-5 C4 0.020 -18H plan-5 H6 0.020 -18H plan-5 H7 0.020 -18H plan-5 NAE 0.020 +18H plan-1 CAM 0.020 +18H plan-1 CAN 0.020 +18H plan-1 CAO 0.020 +18H plan-1 CAV 0.020 +18H plan-1 CAW 0.020 +18H plan-1 CAY 0.020 +18H plan-1 CAZ 0.020 +18H plan-1 CBA 0.020 +18H plan-1 H12 0.020 +18H plan-1 H16 0.020 +18H plan-1 H17 0.020 +18H plan-1 OAR 0.020 +18H plan-2 C2 0.020 +18H plan-2 C4 0.020 +18H plan-2 C5 0.020 +18H plan-2 C6 0.020 +18H plan-2 CAB 0.020 +18H plan-2 CAF 0.020 +18H plan-2 N1 0.020 +18H plan-2 N3 0.020 +18H plan-2 NAD 0.020 +18H plan-2 NAE 0.020 +18H plan-3 CAH 0.020 +18H plan-3 CAI 0.020 +18H plan-3 CAJ 0.020 +18H plan-3 CAK 0.020 +18H plan-3 CAL 0.020 +18H plan-3 CAV 0.020 +18H plan-3 CAW 0.020 +18H plan-3 H18 0.020 +18H plan-3 H19 0.020 +18H plan-3 H20 0.020 +18H plan-3 H21 0.020 +18H plan-3 H22 0.020 +18H plan-4 C2 0.020 +18H plan-4 H4 0.020 +18H plan-4 H5 0.020 +18H plan-4 NAD 0.020 +18H plan-5 C4 0.020 +18H plan-5 H6 0.020 +18H plan-5 H7 0.020 +18H plan-5 NAE 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +18H ring-1 CAZ YES +18H ring-1 CAY YES +18H ring-1 CAO YES +18H ring-1 CAN YES +18H ring-1 CAM YES +18H ring-1 CAW YES +18H ring-2 C6 YES +18H ring-2 N1 YES +18H ring-2 C2 YES +18H ring-2 N3 YES +18H ring-2 C4 YES +18H ring-2 C5 YES +18H ring-3 CAV YES +18H ring-3 CAK YES +18H ring-3 CAI YES +18H ring-3 CAH YES +18H ring-3 CAJ YES +18H ring-3 CAL YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -18H SMILES ACDLabs 12.01 C(#CC(c2ccc(c1ccccc1)cc2OC)C)c3c(nc(nc3C)N)N -18H InChI InChI 1.03 InChI=1S/C22H22N4O/c1-14(9-11-19-15(2)25-22(24)26-21(19)23)18-12-10-17(13-20(18)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)/t14-/m0/s1 -18H InChIKey InChI 1.03 DATCFVVEPPDLRQ-AWEZNQCLSA-N -18H SMILES_CANONICAL CACTVS 3.370 COc1cc(ccc1[C@@H](C)C#Cc2c(C)nc(N)nc2N)c3ccccc3 -18H SMILES CACTVS 3.370 COc1cc(ccc1[CH](C)C#Cc2c(C)nc(N)nc2N)c3ccccc3 -18H SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 Cc1c(c(nc(n1)N)N)C#C[C@H](C)c2ccc(cc2OC)c3ccccc3 -18H SMILES "OpenEye OEToolkits" 1.7.6 Cc1c(c(nc(n1)N)N)C#CC(C)c2ccc(cc2OC)c3ccccc3 +18H SMILES ACDLabs 12.01 "C(#CC(c2ccc(c1ccccc1)cc2OC)C)c3c(nc(nc3C)N)N" +18H InChI InChI 1.03 "InChI=1S/C22H22N4O/c1-14(9-11-19-15(2)25-22(24)26-21(19)23)18-12-10-17(13-20(18)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)/t14-/m0/s1" +18H InChIKey InChI 1.03 DATCFVVEPPDLRQ-AWEZNQCLSA-N +18H SMILES_CANONICAL CACTVS 3.370 "COc1cc(ccc1[C@@H](C)C#Cc2c(C)nc(N)nc2N)c3ccccc3" +18H SMILES CACTVS 3.370 "COc1cc(ccc1[CH](C)C#Cc2c(C)nc(N)nc2N)c3ccccc3" +18H SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c(nc(n1)N)N)C#C[C@H](C)c2ccc(cc2OC)c3ccccc3" +18H SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(c(nc(n1)N)N)C#CC(C)c2ccc(cc2OC)c3ccccc3" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -18H acedrg 243 "dictionary generator" -18H acedrg_database 11 "data source" -18H rdkit 2017.03.2 "Chemoinformatics tool" -18H refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +18H acedrg 326 "dictionary generator" +18H acedrg_database 12 "data source" +18H rdkit 2023.03.3 "Chemoinformatics tool" +18H servalcat 0.4.120 'optimization tool' diff --git a/1/196.cif b/1/196.cif index 2386f5857..5b0d3f52e 100644 --- a/1/196.cif +++ b/1/196.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,93 +7,131 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -196 196 3-(3-FLUORO-4-HYDROXYPHENYL)-7-HYDROXY-1-NAPHTHONITRILE NON-POLYMER 31 21 . -# +196 196 "3-(3-FLUORO-4-HYDROXYPHENYL)-7-HYDROXY-1-NAPHTHONITRILE" NON-POLYMER 31 21 . + data_comp_196 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -196 C1 C CR6 0 21.519 30.130 7.429 -196 C2 C CR6 0 21.759 30.179 8.799 -196 C3 C CR16 0 22.963 29.777 9.339 -196 C4 C CR6 0 23.979 29.304 8.510 -196 C5 C CR16 0 23.738 29.256 7.136 -196 C6 C CR16 0 22.527 29.662 6.597 -196 O10 O OH1 0 20.313 30.537 6.912 -196 F11 F F 0 20.786 30.635 9.630 -196 C12 C CR6 0 25.282 28.867 9.081 -196 C13 C CR16 0 26.474 29.371 8.586 -196 C14 C CR66 0 27.731 28.974 9.109 -196 C15 C CR66 0 27.773 28.028 10.175 -196 C16 C CR6 0 26.520 27.515 10.677 -196 C17 C CR16 0 25.314 27.940 10.126 -196 C20 C CR16 0 28.963 29.498 8.593 -196 C21 C CR16 0 30.160 29.105 9.108 -196 C22 C CR6 0 30.203 28.168 10.165 -196 C23 C CR16 0 29.049 27.642 10.687 -196 C27 C CSP 0 26.512 26.557 11.754 -196 N28 N NSP 0 26.470 25.808 12.624 -196 O29 O OH1 0 31.417 27.778 10.677 -196 H3 H H 0 23.102 29.818 10.269 -196 H5 H H 0 24.415 28.939 6.558 -196 H6 H H 0 22.387 29.619 5.664 -196 H10 H H 0 20.275 30.873 6.121 -196 H13 H H 0 26.453 30.002 7.875 -196 H17 H H 0 24.502 27.595 10.465 -196 H20 H H 0 28.944 30.123 7.890 -196 H21 H H 0 30.961 29.456 8.761 -196 H23 H H 0 29.107 27.020 11.391 -196 H29 H H 0 31.510 27.665 11.525 +196 C1 C1 C CR6 0 4.819 -0.338 0.119 +196 C2 C2 C CR6 0 4.090 0.403 -0.799 +196 C3 C3 C CR16 0 2.722 0.445 -0.784 +196 C4 C4 C CR6 0 1.990 -0.313 0.132 +196 C5 C5 C CR16 0 2.730 -1.032 1.079 +196 C6 C6 C CR16 0 4.112 -1.066 1.068 +196 O10 O10 O OH1 0 6.187 -0.326 0.060 +196 F11 F11 F F 0 4.749 1.124 -1.737 +196 C12 C12 C CR6 0 0.490 -0.268 0.188 +196 C13 C13 C CR16 0 -0.222 0.867 -0.191 +196 C14 C14 C CR66 0 -1.633 0.920 -0.170 +196 C15 C15 C CR66 0 -2.368 -0.235 0.199 +196 C16 C16 C CR6 0 -1.635 -1.408 0.544 +196 C17 C17 C CR16 0 -0.245 -1.413 0.515 +196 C20 C20 C CR16 0 -2.340 2.107 -0.520 +196 C21 C21 C CR16 0 -3.697 2.145 -0.502 +196 C22 C22 C CR6 0 -4.435 0.998 -0.133 +196 C23 C23 C CR16 0 -3.792 -0.165 0.207 +196 C27 C27 C CSP 0 -2.317 -2.621 0.930 +196 N28 N28 N NSP 0 -2.858 -3.585 1.236 +196 O29 O29 O OH1 0 -5.800 1.130 -0.142 +196 H3 H3 H H 0 2.270 0.952 -1.442 +196 H5 H5 H H 0 2.275 -1.538 1.733 +196 H6 H6 H H 0 4.575 -1.582 1.709 +196 H10 H10 H H 0 6.553 -0.813 0.667 +196 H13 H13 H H 0 0.250 1.656 -0.425 +196 H17 H17 H H 0 0.215 -2.203 0.751 +196 H20 H20 H H 0 -1.858 2.877 -0.768 +196 H21 H21 H H 0 -4.150 2.936 -0.734 +196 H23 H23 H H 0 -4.301 -0.917 0.452 +196 H29 H29 H H 0 -6.220 0.415 0.087 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +196 C1 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(OH){1|C<3>,2|H<1>} +196 C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(F){1|H<1>,2|C<3>} +196 C3 C[6a](C[6a]C[6a]2)(C[6a]C[6a]F)(H){1|H<1>,1|O<2>,3|C<3>} +196 C4 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|F<1>,3|C<3>,3|H<1>} +196 C5 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +196 C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|F<1>,2|C<3>} +196 O10 O(C[6a]C[6a]2)(H) +196 F11 F(C[6a]C[6a]2) +196 C12 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,2|H<1>,4|C<3>} +196 C13 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(H){2|H<1>,5|C<3>} +196 C14 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{1|C<2>,2|H<1>,3|C<3>} +196 C15 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){1|O<2>,2|C<3>,3|H<1>} +196 C16 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CN){1|H<1>,4|C<3>} +196 C17 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]2)(H){1|H<1>,4|C<3>} +196 C20 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +196 C21 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +196 C22 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(OH){1|H<1>,2|C<3>} +196 C23 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(H){1|C<2>,1|H<1>,3|C<3>} +196 C27 C(C[6a]C[6a,6a]C[6a])(N) +196 N28 N(CC[6a]) +196 O29 O(C[6a]C[6a]2)(H) +196 H3 H(C[6a]C[6a]2) +196 H5 H(C[6a]C[6a]2) +196 H6 H(C[6a]C[6a]2) +196 H10 H(OC[6a]) +196 H13 H(C[6a]C[6a,6a]C[6a]) +196 H17 H(C[6a]C[6a]2) +196 H20 H(C[6a]C[6a,6a]C[6a]) +196 H21 H(C[6a]C[6a]2) +196 H23 H(C[6a]C[6a,6a]C[6a]) +196 H29 H(OC[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -196 C1 C2 DOUBLE y 1.388 0.0100 1.388 0.0100 -196 C1 C6 SINGLE y 1.385 0.0100 1.385 0.0100 -196 C1 O10 SINGLE n 1.374 0.0155 1.374 0.0155 -196 C2 C3 SINGLE y 1.374 0.0118 1.374 0.0118 -196 C2 F11 SINGLE n 1.358 0.0100 1.358 0.0100 -196 C3 C4 DOUBLE y 1.390 0.0100 1.390 0.0100 -196 C4 C5 SINGLE y 1.392 0.0100 1.392 0.0100 -196 C4 C12 SINGLE n 1.489 0.0100 1.489 0.0100 -196 C5 C6 DOUBLE y 1.383 0.0100 1.383 0.0100 -196 C12 C13 DOUBLE y 1.374 0.0188 1.374 0.0188 -196 C12 C17 SINGLE y 1.391 0.0108 1.391 0.0108 -196 C13 C14 SINGLE y 1.414 0.0140 1.414 0.0140 -196 C14 C15 DOUBLE y 1.422 0.0100 1.422 0.0100 -196 C14 C20 SINGLE y 1.433 0.0104 1.433 0.0104 -196 C15 C16 SINGLE y 1.437 0.0100 1.437 0.0100 -196 C15 C23 SINGLE y 1.421 0.0102 1.421 0.0102 -196 C16 C17 DOUBLE y 1.386 0.0109 1.386 0.0109 -196 C16 C27 SINGLE n 1.440 0.0100 1.440 0.0100 -196 C20 C21 DOUBLE y 1.359 0.0100 1.359 0.0100 -196 C21 C22 SINGLE y 1.409 0.0107 1.409 0.0107 -196 C22 C23 DOUBLE y 1.366 0.0100 1.366 0.0100 -196 C22 O29 SINGLE n 1.374 0.0155 1.374 0.0155 -196 C27 N28 TRIPLE n 1.149 0.0200 1.149 0.0200 -196 C3 H3 SINGLE n 1.082 0.0130 0.942 0.0153 -196 C5 H5 SINGLE n 1.082 0.0130 0.945 0.0186 -196 C6 H6 SINGLE n 1.082 0.0130 0.944 0.0200 -196 O10 H10 SINGLE n 0.966 0.0059 0.861 0.0200 -196 C13 H13 SINGLE n 1.082 0.0130 0.951 0.0131 -196 C17 H17 SINGLE n 1.082 0.0130 0.946 0.0152 -196 C20 H20 SINGLE n 1.082 0.0130 0.941 0.0145 -196 C21 H21 SINGLE n 1.082 0.0130 0.941 0.0131 -196 C23 H23 SINGLE n 1.082 0.0130 0.942 0.0140 -196 O29 H29 SINGLE n 0.966 0.0059 0.861 0.0200 +196 C1 C2 DOUBLE y 1.389 0.0107 1.389 0.0107 +196 C1 C6 SINGLE y 1.390 0.0100 1.390 0.0100 +196 C1 O10 SINGLE n 1.364 0.0133 1.364 0.0133 +196 C2 C3 SINGLE y 1.368 0.0100 1.368 0.0100 +196 C2 F11 SINGLE n 1.354 0.0100 1.354 0.0100 +196 C3 C4 DOUBLE y 1.391 0.0100 1.391 0.0100 +196 C4 C5 SINGLE y 1.393 0.0106 1.393 0.0106 +196 C4 C12 SINGLE n 1.487 0.0100 1.487 0.0100 +196 C5 C6 DOUBLE y 1.383 0.0100 1.383 0.0100 +196 C12 C13 DOUBLE y 1.377 0.0164 1.377 0.0164 +196 C12 C17 SINGLE y 1.392 0.0100 1.392 0.0100 +196 C13 C14 SINGLE y 1.414 0.0111 1.414 0.0111 +196 C14 C15 DOUBLE y 1.421 0.0100 1.421 0.0100 +196 C14 C20 SINGLE y 1.428 0.0126 1.428 0.0126 +196 C15 C16 SINGLE y 1.424 0.0134 1.424 0.0134 +196 C15 C23 SINGLE y 1.423 0.0100 1.423 0.0100 +196 C16 C17 DOUBLE y 1.388 0.0138 1.388 0.0138 +196 C16 C27 SINGLE n 1.443 0.0100 1.443 0.0100 +196 C20 C21 DOUBLE y 1.359 0.0113 1.359 0.0113 +196 C21 C22 SINGLE y 1.411 0.0145 1.411 0.0145 +196 C22 C23 DOUBLE y 1.368 0.0100 1.368 0.0100 +196 C22 O29 SINGLE n 1.368 0.0123 1.368 0.0123 +196 C27 N28 TRIPLE n 1.147 0.0187 1.147 0.0187 +196 C3 H3 SINGLE n 1.085 0.0150 0.946 0.0100 +196 C5 H5 SINGLE n 1.085 0.0150 0.945 0.0190 +196 C6 H6 SINGLE n 1.085 0.0150 0.944 0.0176 +196 O10 H10 SINGLE n 0.966 0.0059 0.858 0.0200 +196 C13 H13 SINGLE n 1.085 0.0150 0.950 0.0191 +196 C17 H17 SINGLE n 1.085 0.0150 0.945 0.0181 +196 C20 H20 SINGLE n 1.085 0.0150 0.941 0.0145 +196 C21 H21 SINGLE n 1.085 0.0150 0.941 0.0134 +196 C23 H23 SINGLE n 1.085 0.0150 0.942 0.0146 +196 O29 H29 SINGLE n 0.966 0.0059 0.858 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -102,57 +139,58 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -196 C2 C1 C6 118.364 1.50 -196 C2 C1 O10 120.818 3.00 -196 C6 C1 O10 120.818 3.00 -196 C1 C2 C3 121.703 1.50 -196 C1 C2 F11 119.356 1.50 -196 C3 C2 F11 118.941 1.50 -196 C2 C3 C4 120.142 1.50 -196 C2 C3 H3 120.202 1.50 -196 C4 C3 H3 119.656 1.50 -196 C3 C4 C5 118.260 1.50 -196 C3 C4 C12 120.530 1.52 -196 C5 C4 C12 121.210 1.50 -196 C4 C5 C6 121.671 1.50 -196 C4 C5 H5 119.308 1.50 -196 C6 C5 H5 119.021 1.50 -196 C1 C6 C5 119.860 1.50 -196 C1 C6 H6 120.037 1.50 -196 C5 C6 H6 120.103 1.50 -196 C1 O10 H10 120.000 3.00 -196 C4 C12 C13 120.948 1.50 -196 C4 C12 C17 120.397 1.53 -196 C13 C12 C17 118.655 1.50 -196 C12 C13 C14 122.055 1.50 -196 C12 C13 H13 119.241 1.50 -196 C14 C13 H13 118.704 1.50 -196 C13 C14 C15 119.366 1.50 -196 C13 C14 C20 121.406 1.50 -196 C15 C14 C20 119.228 1.50 -196 C14 C15 C16 119.307 1.50 -196 C14 C15 C23 118.856 1.50 -196 C16 C15 C23 121.837 1.85 -196 C15 C16 C17 120.358 1.50 -196 C15 C16 C27 119.030 1.50 -196 C17 C16 C27 120.612 1.50 -196 C12 C17 C16 120.259 1.50 -196 C12 C17 H17 119.871 1.50 -196 C16 C17 H17 119.869 1.50 -196 C14 C20 C21 121.362 1.50 -196 C14 C20 H20 119.349 1.50 -196 C21 C20 H20 119.289 1.50 -196 C20 C21 C22 120.104 1.50 -196 C20 C21 H21 120.066 1.50 -196 C22 C21 H21 119.830 1.50 -196 C21 C22 C23 120.203 1.50 -196 C21 C22 O29 119.898 3.00 -196 C23 C22 O29 119.898 3.00 -196 C15 C23 C22 120.247 1.50 -196 C15 C23 H23 119.956 1.50 -196 C22 C23 H23 119.797 1.50 -196 C16 C27 N28 177.968 1.50 -196 C22 O29 H29 120.000 3.00 +196 C2 C1 C6 118.326 1.50 +196 C2 C1 O10 121.511 3.00 +196 C6 C1 O10 120.163 3.00 +196 C1 C2 C3 121.840 2.06 +196 C1 C2 F11 119.394 1.50 +196 C3 C2 F11 118.766 1.50 +196 C2 C3 C4 120.175 1.50 +196 C2 C3 H3 120.116 1.50 +196 C4 C3 H3 119.709 1.50 +196 C3 C4 C5 118.127 1.50 +196 C3 C4 C12 120.605 2.79 +196 C5 C4 C12 121.268 1.50 +196 C4 C5 C6 121.691 1.50 +196 C4 C5 H5 119.285 1.50 +196 C6 C5 H5 119.024 1.50 +196 C1 C6 C5 119.841 1.50 +196 C1 C6 H6 120.039 1.50 +196 C5 C6 H6 120.120 1.50 +196 C1 O10 H10 109.451 3.00 +196 C4 C12 C13 121.024 1.50 +196 C4 C12 C17 120.076 3.00 +196 C13 C12 C17 118.900 1.50 +196 C12 C13 C14 122.113 1.50 +196 C12 C13 H13 119.143 1.50 +196 C14 C13 H13 118.744 1.50 +196 C13 C14 C15 119.526 1.50 +196 C13 C14 C20 121.232 1.50 +196 C15 C14 C20 119.242 1.50 +196 C14 C15 C16 118.802 1.50 +196 C14 C15 C23 118.850 1.50 +196 C16 C15 C23 122.347 1.50 +196 C15 C16 C17 120.162 1.50 +196 C15 C16 C27 119.976 1.50 +196 C17 C16 C27 119.862 3.00 +196 C12 C17 C16 120.502 1.50 +196 C12 C17 H17 119.339 1.50 +196 C16 C17 H17 120.158 1.50 +196 C14 C20 C21 121.376 1.50 +196 C14 C20 H20 119.336 1.50 +196 C21 C20 H20 119.288 1.50 +196 C20 C21 C22 120.144 1.50 +196 C20 C21 H21 120.116 1.50 +196 C22 C21 H21 119.740 1.50 +196 C21 C22 C23 120.198 1.50 +196 C21 C22 O29 118.503 3.00 +196 C23 C22 O29 121.299 3.00 +196 C15 C23 C22 120.190 1.50 +196 C15 C23 H23 119.956 1.50 +196 C22 C23 H23 119.854 1.50 +196 C16 C27 N28 180.000 3.00 +196 C22 O29 H29 110.465 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -163,81 +201,113 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -196 const_40 O10 C1 C2 F11 0.000 10.0 2 -196 const_59 O10 C1 C6 C5 180.000 10.0 2 -196 sp2_sp2_1 C2 C1 O10 H10 180.000 5.0 2 -196 const_sp2_sp2_9 C13 C14 C15 C16 0.000 5.0 2 -196 const_67 C13 C14 C20 C21 180.000 10.0 2 -196 const_14 C14 C15 C16 C27 180.000 10.0 2 -196 const_21 C14 C15 C23 C22 0.000 10.0 2 -196 const_19 C27 C16 C17 C12 180.000 10.0 2 -196 other_tor_1 N28 C27 C16 C15 90.000 10.0 1 -196 const_33 C14 C20 C21 C22 0.000 10.0 2 -196 const_30 C20 C21 C22 O29 180.000 10.0 2 -196 const_27 O29 C22 C23 C15 180.000 10.0 2 -196 sp2_sp2_7 C21 C22 O29 H29 180.000 5.0 2 -196 const_43 F11 C2 C3 C4 180.000 10.0 2 -196 const_45 C2 C3 C4 C5 0.000 10.0 2 -196 const_49 C3 C4 C5 C6 0.000 10.0 2 -196 sp2_sp2_3 C13 C12 C4 C3 180.000 5.0 2 -196 const_53 C4 C5 C6 C1 0.000 10.0 2 -196 const_63 C4 C12 C17 C16 180.000 10.0 2 -196 const_sp2_sp2_3 C4 C12 C13 C14 180.000 5.0 2 -196 const_sp2_sp2_5 C12 C13 C14 C15 0.000 5.0 2 +196 const_0 O10 C1 C2 F11 0.000 0.0 1 +196 const_1 O10 C1 C6 C5 180.000 0.0 1 +196 sp2_sp2_1 C2 C1 O10 H10 180.000 5.0 2 +196 const_2 C13 C14 C15 C16 0.000 0.0 1 +196 const_3 C13 C14 C20 C21 180.000 0.0 1 +196 const_4 C14 C15 C16 C27 180.000 0.0 1 +196 const_5 C14 C15 C23 C22 0.000 0.0 1 +196 const_6 C27 C16 C17 C12 180.000 0.0 1 +196 const_7 C14 C20 C21 C22 0.000 0.0 1 +196 const_8 C20 C21 C22 O29 180.000 0.0 1 +196 const_9 O29 C22 C23 C15 180.000 0.0 1 +196 sp2_sp2_2 C21 C22 O29 H29 180.000 5.0 2 +196 const_10 F11 C2 C3 C4 180.000 0.0 1 +196 const_11 C2 C3 C4 C5 0.000 0.0 1 +196 const_12 C3 C4 C5 C6 0.000 0.0 1 +196 sp2_sp2_3 C13 C12 C4 C3 180.000 5.0 2 +196 const_13 C4 C5 C6 C1 0.000 0.0 1 +196 const_14 C4 C12 C17 C16 180.000 0.0 1 +196 const_15 C4 C12 C13 C14 180.000 0.0 1 +196 const_16 C12 C13 C14 C15 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -196 plan-1 C12 0.020 -196 plan-1 C13 0.020 -196 plan-1 C14 0.020 -196 plan-1 C15 0.020 -196 plan-1 C16 0.020 -196 plan-1 C17 0.020 -196 plan-1 C20 0.020 -196 plan-1 C21 0.020 -196 plan-1 C22 0.020 -196 plan-1 C23 0.020 -196 plan-1 C27 0.020 -196 plan-1 C4 0.020 -196 plan-1 H13 0.020 -196 plan-1 H17 0.020 -196 plan-1 H20 0.020 -196 plan-1 H21 0.020 -196 plan-1 H23 0.020 -196 plan-1 O29 0.020 -196 plan-2 C1 0.020 -196 plan-2 C12 0.020 -196 plan-2 C2 0.020 -196 plan-2 C3 0.020 -196 plan-2 C4 0.020 -196 plan-2 C5 0.020 -196 plan-2 C6 0.020 -196 plan-2 F11 0.020 -196 plan-2 H3 0.020 -196 plan-2 H5 0.020 -196 plan-2 H6 0.020 -196 plan-2 O10 0.020 +196 plan-1 C1 0.020 +196 plan-1 C12 0.020 +196 plan-1 C2 0.020 +196 plan-1 C3 0.020 +196 plan-1 C4 0.020 +196 plan-1 C5 0.020 +196 plan-1 C6 0.020 +196 plan-1 F11 0.020 +196 plan-1 H3 0.020 +196 plan-1 H5 0.020 +196 plan-1 H6 0.020 +196 plan-1 O10 0.020 +196 plan-2 C12 0.020 +196 plan-2 C13 0.020 +196 plan-2 C14 0.020 +196 plan-2 C15 0.020 +196 plan-2 C16 0.020 +196 plan-2 C17 0.020 +196 plan-2 C20 0.020 +196 plan-2 C23 0.020 +196 plan-2 C27 0.020 +196 plan-2 C4 0.020 +196 plan-2 H13 0.020 +196 plan-2 H17 0.020 +196 plan-3 C13 0.020 +196 plan-3 C14 0.020 +196 plan-3 C15 0.020 +196 plan-3 C16 0.020 +196 plan-3 C20 0.020 +196 plan-3 C21 0.020 +196 plan-3 C22 0.020 +196 plan-3 C23 0.020 +196 plan-3 H20 0.020 +196 plan-3 H21 0.020 +196 plan-3 H23 0.020 +196 plan-3 O29 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +196 ring-1 C1 YES +196 ring-1 C2 YES +196 ring-1 C3 YES +196 ring-1 C4 YES +196 ring-1 C5 YES +196 ring-1 C6 YES +196 ring-2 C12 YES +196 ring-2 C13 YES +196 ring-2 C14 YES +196 ring-2 C15 YES +196 ring-2 C16 YES +196 ring-2 C17 YES +196 ring-3 C14 YES +196 ring-3 C15 YES +196 ring-3 C20 YES +196 ring-3 C21 YES +196 ring-3 C22 YES +196 ring-3 C23 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -196 SMILES ACDLabs 10.04 Fc3cc(c2cc1ccc(O)cc1c(C#N)c2)ccc3O -196 SMILES_CANONICAL CACTVS 3.341 Oc1ccc2cc(cc(C#N)c2c1)c3ccc(O)c(F)c3 -196 SMILES CACTVS 3.341 Oc1ccc2cc(cc(C#N)c2c1)c3ccc(O)c(F)c3 -196 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc2c1cc(cc2C#N)c3ccc(c(c3)F)O)O -196 SMILES "OpenEye OEToolkits" 1.5.0 c1cc(cc2c1cc(cc2C#N)c3ccc(c(c3)F)O)O -196 InChI InChI 1.03 InChI=1S/C17H10FNO2/c18-16-7-10(2-4-17(16)21)12-5-11-1-3-14(20)8-15(11)13(6-12)9-19/h1-8,20-21H -196 InChIKey InChI 1.03 NSSOSHDCWCMNDM-UHFFFAOYSA-N +196 SMILES ACDLabs 10.04 "Fc3cc(c2cc1ccc(O)cc1c(C#N)c2)ccc3O" +196 SMILES_CANONICAL CACTVS 3.341 "Oc1ccc2cc(cc(C#N)c2c1)c3ccc(O)c(F)c3" +196 SMILES CACTVS 3.341 "Oc1ccc2cc(cc(C#N)c2c1)c3ccc(O)c(F)c3" +196 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc2c1cc(cc2C#N)c3ccc(c(c3)F)O)O" +196 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cc2c1cc(cc2C#N)c3ccc(c(c3)F)O)O" +196 InChI InChI 1.03 "InChI=1S/C17H10FNO2/c18-16-7-10(2-4-17(16)21)12-5-11-1-3-14(20)8-15(11)13(6-12)9-19/h1-8,20-21H" +196 InChIKey InChI 1.03 NSSOSHDCWCMNDM-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -196 acedrg 243 "dictionary generator" -196 acedrg_database 11 "data source" -196 rdkit 2017.03.2 "Chemoinformatics tool" -196 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +196 acedrg 326 "dictionary generator" +196 acedrg_database 12 "data source" +196 rdkit 2023.03.3 "Chemoinformatics tool" +196 servalcat 0.4.120 'optimization tool' diff --git a/1/198.cif b/1/198.cif index 6a708293e..759ac34a0 100644 --- a/1/198.cif +++ b/1/198.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,116 +7,166 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -198 198 R-BICALUTAMIDE NON-POLYMER 43 29 . -# +198 198 R-BICALUTAMIDE NON-POLYMER 43 29 . + data_comp_198 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -198 C16 C CR16 0 29.735 1.028 9.904 -198 C17 C CR16 0 29.680 0.560 11.209 -198 C18 C CR6 0 30.669 -0.287 11.645 -198 F18 F F 0 30.613 -0.745 12.926 -198 C19 C CR16 0 31.711 -0.693 10.850 -198 C20 C CR16 0 31.770 -0.227 9.543 -198 C15 C CR6 0 30.782 0.634 9.076 -198 S14 S S3 0 30.850 1.228 7.414 -198 O14 O O 0 30.168 2.488 7.360 -198 O15 O O 0 32.213 1.180 6.971 -198 C13 C CH2 0 29.923 0.034 6.477 -198 C11 C CT 0 29.446 0.479 5.079 -198 O11 O OH1 0 30.575 1.047 4.403 -198 C12 C CH3 0 29.021 -0.736 4.261 -198 C10 C C 0 28.263 1.442 5.107 -198 O10 O O 0 27.348 1.270 5.903 -198 N9 N NH1 0 28.270 2.459 4.210 -198 C1 C CR6 0 27.367 3.545 4.128 -198 C2 C CR16 0 26.025 3.311 3.832 -198 C6 C CR16 0 27.813 4.844 4.337 -198 C5 C CR16 0 26.933 5.904 4.256 -198 C4 C CR6 0 25.586 5.688 3.963 -198 C8 C CSP 0 24.705 6.828 3.889 -198 N8 N NSP 0 23.970 7.710 3.846 -198 C3 C CR6 0 25.108 4.366 3.744 -198 C7 C CT 0 23.647 4.082 3.421 -198 F7B F F 0 22.819 4.491 4.378 -198 F7C F F 0 23.240 4.680 2.305 -198 F7A F F 0 23.376 2.790 3.249 -198 H16 H H 0 29.065 1.610 9.585 -198 H17 H H 0 28.982 0.817 11.783 -198 H19 H H 0 32.370 -1.274 11.183 -198 H20 H H 0 32.478 -0.495 8.981 -198 H131 H H 0 29.142 -0.224 7.004 -198 H132 H H 0 30.490 -0.755 6.366 -198 H11 H H 0 30.845 1.738 4.817 -198 H121 H H 0 28.754 -0.451 3.369 -198 H122 H H 0 28.271 -1.176 4.697 -198 H123 H H 0 29.765 -1.358 4.190 -198 HN9 H H 0 28.902 2.450 3.603 -198 H2 H H 0 25.734 2.426 3.692 -198 H6 H H 0 28.719 5.001 4.536 -198 H5 H H 0 27.246 6.774 4.400 +198 C16 C16 C CR16 0 29.633 0.816 9.950 +198 C17 C17 C CR16 0 29.481 0.220 11.190 +198 C18 C18 C CR6 0 30.396 -0.727 11.577 +198 F18 F18 F F 0 30.247 -1.314 12.796 +198 C19 C19 C CR16 0 31.453 -1.108 10.791 +198 C20 C20 C CR16 0 31.603 -0.511 9.551 +198 C15 C15 C CR6 0 30.695 0.452 9.139 +198 S14 S14 S S3 0 30.890 1.208 7.558 +198 O14 O14 O O 0 30.182 2.458 7.550 +198 O15 O15 O O 0 32.288 1.228 7.229 +198 C13 C13 C CH2 0 30.117 0.105 6.388 +198 C11 C11 C CT 0 29.690 0.641 5.010 +198 O11 O11 O OH1 0 30.772 1.406 4.507 +198 C12 C12 C CH3 0 29.356 -0.532 4.080 +198 C10 C10 C C 0 28.405 1.501 5.115 +198 O10 O10 O O 0 27.430 1.066 5.707 +198 N9 N9 N NH1 0 28.468 2.738 4.541 +198 C1 C1 C CR6 0 27.448 3.683 4.228 +198 C2 C2 C CR16 0 26.075 3.492 4.454 +198 C6 C6 C CR16 0 27.866 4.874 3.639 +198 C5 C5 C CR16 0 26.950 5.846 3.296 +198 C4 C4 C CR6 0 25.589 5.653 3.527 +198 C8 C8 C CSP 0 24.678 6.706 3.147 +198 N8 N8 N NSP 0 23.956 7.539 2.845 +198 C3 C3 C CR6 0 25.141 4.459 4.116 +198 C7 C7 C CT 0 23.672 4.230 4.376 +198 F7B F7B F F 0 23.147 5.120 5.201 +198 F7C F7C F F 0 22.943 4.245 3.272 +198 F7A F7A F F 0 23.390 3.062 4.936 +198 H16 H16 H H 0 29.019 1.465 9.667 +198 H17 H17 H H 0 28.766 0.458 11.756 +198 H19 H19 H H 0 32.063 -1.762 11.089 +198 H20 H20 H H 0 32.319 -0.756 8.999 +198 H131 H131 H H 0 29.310 -0.280 6.840 +198 H132 H132 H H 0 30.765 -0.649 6.242 +198 H11 H11 H H 0 30.736 1.518 3.669 +198 H121 H121 H H 0 29.092 -0.190 3.209 +198 H122 H122 H H 0 28.622 -1.052 4.452 +198 H123 H123 H H 0 30.136 -1.103 3.973 +198 HN9 HN9 H H 0 29.288 3.008 4.374 +198 H2 H2 H H 0 25.785 2.692 4.847 +198 H6 H6 H H 0 28.782 5.021 3.476 +198 H5 H5 H H 0 27.250 6.645 2.902 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +198 C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>} +198 C17 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +198 C18 C[6a](C[6a]C[6a]H)2(F){1|C<3>,2|H<1>} +198 F18 F(C[6a]C[6a]2) +198 C19 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +198 C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>} +198 C15 C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>} +198 S14 S(C[6a]C[6a]2)(CCHH)(O)2 +198 O14 O(SC[6a]CO) +198 O15 O(SC[6a]CO) +198 C13 C(SC[6a]OO)(CCCO)(H)2 +198 C11 C(CHHS)(CH3)(CNO)(OH) +198 O11 O(CC3)(H) +198 C12 C(CCCO)(H)3 +198 C10 C(NC[6a]H)(CCCO)(O) +198 O10 O(CCN) +198 N9 N(C[6a]C[6a]2)(CCO)(H) +198 C1 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|C<4>,1|H<1>} +198 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +198 C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +198 C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +198 C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +198 C8 C(C[6a]C[6a]2)(N) +198 N8 N(CC[6a]) +198 C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CF3){1|C<3>,1|H<1>,1|N<3>} +198 C7 C(C[6a]C[6a]2)(F)3 +198 F7B F(CC[6a]FF) +198 F7C F(CC[6a]FF) +198 F7A F(CC[6a]FF) +198 H16 H(C[6a]C[6a]2) +198 H17 H(C[6a]C[6a]2) +198 H19 H(C[6a]C[6a]2) +198 H20 H(C[6a]C[6a]2) +198 H131 H(CCHS) +198 H132 H(CCHS) +198 H11 H(OC) +198 H121 H(CCHH) +198 H122 H(CCHH) +198 H123 H(CCHH) +198 HN9 H(NC[6a]C) +198 H2 H(C[6a]C[6a]2) +198 H6 H(C[6a]C[6a]2) +198 H5 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -198 C16 C17 DOUBLE y 1.384 0.0100 1.384 0.0100 -198 C16 C15 SINGLE y 1.388 0.0100 1.388 0.0100 -198 C17 C18 SINGLE y 1.369 0.0100 1.369 0.0100 -198 C18 F18 SINGLE n 1.361 0.0100 1.361 0.0100 -198 C18 C19 DOUBLE y 1.369 0.0100 1.369 0.0100 -198 C19 C20 SINGLE y 1.384 0.0100 1.384 0.0100 -198 C20 C15 DOUBLE y 1.388 0.0100 1.388 0.0100 -198 C15 S14 SINGLE n 1.765 0.0100 1.765 0.0100 -198 S14 O14 DOUBLE n 1.434 0.0100 1.434 0.0100 -198 S14 O15 DOUBLE n 1.434 0.0100 1.434 0.0100 -198 S14 C13 SINGLE n 1.776 0.0100 1.776 0.0100 -198 C13 C11 SINGLE n 1.538 0.0100 1.538 0.0100 -198 C11 O11 SINGLE n 1.428 0.0167 1.428 0.0167 -198 C11 C12 SINGLE n 1.524 0.0114 1.524 0.0114 -198 C11 C10 SINGLE n 1.516 0.0124 1.516 0.0124 -198 C10 O10 DOUBLE n 1.223 0.0143 1.223 0.0143 -198 C10 N9 SINGLE n 1.350 0.0120 1.350 0.0120 -198 N9 C1 SINGLE n 1.414 0.0100 1.414 0.0100 -198 C1 C2 DOUBLE y 1.391 0.0100 1.391 0.0100 -198 C1 C6 SINGLE y 1.388 0.0100 1.388 0.0100 -198 C2 C3 SINGLE y 1.393 0.0100 1.393 0.0100 -198 C6 C5 DOUBLE y 1.377 0.0100 1.377 0.0100 -198 C5 C4 SINGLE y 1.392 0.0100 1.392 0.0100 -198 C4 C8 SINGLE n 1.440 0.0102 1.440 0.0102 -198 C4 C3 DOUBLE y 1.400 0.0153 1.400 0.0153 -198 C8 N8 TRIPLE n 1.149 0.0200 1.149 0.0200 -198 C3 C7 SINGLE n 1.509 0.0138 1.509 0.0138 -198 C7 F7B SINGLE n 1.329 0.0183 1.329 0.0183 -198 C7 F7C SINGLE n 1.329 0.0183 1.329 0.0183 -198 C7 F7A SINGLE n 1.329 0.0183 1.329 0.0183 -198 C16 H16 SINGLE n 1.082 0.0130 0.943 0.0126 -198 C17 H17 SINGLE n 1.082 0.0130 0.940 0.0196 -198 C19 H19 SINGLE n 1.082 0.0130 0.940 0.0196 -198 C20 H20 SINGLE n 1.082 0.0130 0.943 0.0126 -198 C13 H131 SINGLE n 1.089 0.0100 0.978 0.0126 -198 C13 H132 SINGLE n 1.089 0.0100 0.978 0.0126 -198 O11 H11 SINGLE n 0.970 0.0120 0.848 0.0200 -198 C12 H121 SINGLE n 1.089 0.0100 0.973 0.0141 -198 C12 H122 SINGLE n 1.089 0.0100 0.973 0.0141 -198 C12 H123 SINGLE n 1.089 0.0100 0.973 0.0141 -198 N9 HN9 SINGLE n 1.016 0.0100 0.874 0.0200 -198 C2 H2 SINGLE n 1.082 0.0130 0.942 0.0139 -198 C6 H6 SINGLE n 1.082 0.0130 0.941 0.0138 -198 C5 H5 SINGLE n 1.082 0.0130 0.936 0.0143 +198 C16 C17 DOUBLE y 1.384 0.0100 1.384 0.0100 +198 C16 C15 SINGLE y 1.384 0.0100 1.384 0.0100 +198 C17 C18 SINGLE y 1.372 0.0100 1.372 0.0100 +198 C18 F18 SINGLE n 1.361 0.0124 1.361 0.0124 +198 C18 C19 DOUBLE y 1.372 0.0100 1.372 0.0100 +198 C19 C20 SINGLE y 1.384 0.0100 1.384 0.0100 +198 C20 C15 DOUBLE y 1.384 0.0100 1.384 0.0100 +198 C15 S14 SINGLE n 1.759 0.0100 1.759 0.0100 +198 S14 O14 DOUBLE n 1.436 0.0100 1.436 0.0100 +198 S14 O15 DOUBLE n 1.436 0.0100 1.436 0.0100 +198 S14 C13 SINGLE n 1.782 0.0100 1.782 0.0100 +198 C13 C11 SINGLE n 1.530 0.0100 1.530 0.0100 +198 C11 O11 SINGLE n 1.413 0.0100 1.413 0.0100 +198 C11 C12 SINGLE n 1.526 0.0100 1.526 0.0100 +198 C11 C10 SINGLE n 1.537 0.0100 1.537 0.0100 +198 C10 O10 DOUBLE n 1.218 0.0100 1.218 0.0100 +198 C10 N9 SINGLE n 1.355 0.0100 1.355 0.0100 +198 N9 C1 SINGLE n 1.414 0.0100 1.414 0.0100 +198 C1 C2 DOUBLE y 1.399 0.0100 1.399 0.0100 +198 C1 C6 SINGLE y 1.391 0.0100 1.391 0.0100 +198 C2 C3 SINGLE y 1.381 0.0100 1.381 0.0100 +198 C6 C5 DOUBLE y 1.381 0.0100 1.381 0.0100 +198 C5 C4 SINGLE y 1.396 0.0100 1.396 0.0100 +198 C4 C8 SINGLE n 1.442 0.0100 1.442 0.0100 +198 C4 C3 DOUBLE y 1.401 0.0100 1.401 0.0100 +198 C8 N8 TRIPLE n 1.143 0.0104 1.143 0.0104 +198 C3 C7 SINGLE n 1.502 0.0100 1.502 0.0100 +198 C7 F7B SINGLE n 1.323 0.0200 1.323 0.0200 +198 C7 F7C SINGLE n 1.323 0.0200 1.323 0.0200 +198 C7 F7A SINGLE n 1.323 0.0200 1.323 0.0200 +198 C16 H16 SINGLE n 1.085 0.0150 0.937 0.0168 +198 C17 H17 SINGLE n 1.085 0.0150 0.943 0.0200 +198 C19 H19 SINGLE n 1.085 0.0150 0.943 0.0200 +198 C20 H20 SINGLE n 1.085 0.0150 0.937 0.0168 +198 C13 H131 SINGLE n 1.092 0.0100 1.002 0.0200 +198 C13 H132 SINGLE n 1.092 0.0100 1.002 0.0200 +198 O11 H11 SINGLE n 0.972 0.0180 0.840 0.0200 +198 C12 H121 SINGLE n 1.092 0.0100 0.972 0.0176 +198 C12 H122 SINGLE n 1.092 0.0100 0.972 0.0176 +198 C12 H123 SINGLE n 1.092 0.0100 0.972 0.0176 +198 N9 HN9 SINGLE n 1.013 0.0120 0.879 0.0200 +198 C2 H2 SINGLE n 1.085 0.0150 0.941 0.0133 +198 C6 H6 SINGLE n 1.085 0.0150 0.942 0.0140 +198 C5 H5 SINGLE n 1.085 0.0150 0.940 0.0176 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -125,80 +174,81 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -198 C17 C16 C15 119.472 1.50 -198 C17 C16 H16 120.105 1.50 -198 C15 C16 H16 120.423 1.50 -198 C16 C17 C18 118.426 1.50 -198 C16 C17 H17 120.824 1.50 -198 C18 C17 H17 120.750 1.50 -198 C17 C18 F18 118.466 1.50 -198 C17 C18 C19 123.069 1.50 -198 F18 C18 C19 118.466 1.50 -198 C18 C19 C20 118.426 1.50 -198 C18 C19 H19 120.750 1.50 -198 C20 C19 H19 120.824 1.50 -198 C19 C20 C15 119.472 1.50 -198 C19 C20 H20 120.105 1.50 -198 C15 C20 H20 120.423 1.50 -198 C16 C15 C20 121.135 1.50 -198 C16 C15 S14 119.433 1.50 -198 C20 C15 S14 119.433 1.50 -198 C15 S14 O14 108.186 1.50 -198 C15 S14 O15 108.186 1.50 -198 C15 S14 C13 104.781 1.50 -198 O14 S14 O15 118.453 1.50 -198 O14 S14 C13 108.280 1.50 -198 O15 S14 C13 108.280 1.50 -198 S14 C13 C11 111.256 2.92 -198 S14 C13 H131 108.132 1.86 -198 S14 C13 H132 108.132 1.86 -198 C11 C13 H131 108.207 1.50 -198 C11 C13 H132 108.207 1.50 -198 H131 C13 H132 108.426 1.50 -198 C13 C11 O11 108.318 3.00 -198 C13 C11 C12 110.828 1.50 -198 C13 C11 C10 111.511 2.91 -198 O11 C11 C12 108.031 2.01 -198 O11 C11 C10 111.272 2.01 -198 C12 C11 C10 109.280 2.11 -198 C11 O11 H11 109.172 2.84 -198 C11 C12 H121 109.538 1.50 -198 C11 C12 H122 109.538 1.50 -198 C11 C12 H123 109.538 1.50 -198 H121 C12 H122 109.441 1.50 -198 H121 C12 H123 109.441 1.50 -198 H122 C12 H123 109.441 1.50 -198 C11 C10 O10 121.184 3.00 -198 C11 C10 N9 115.776 1.98 -198 O10 C10 N9 123.040 1.50 -198 C10 N9 C1 127.405 2.00 -198 C10 N9 HN9 116.687 1.78 -198 C1 N9 HN9 115.908 1.69 -198 N9 C1 C2 119.937 3.00 -198 N9 C1 C6 120.255 3.00 -198 C2 C1 C6 119.813 1.50 -198 C1 C2 C3 120.789 1.50 -198 C1 C2 H2 119.851 1.50 -198 C3 C2 H2 119.360 1.50 -198 C1 C6 C5 120.309 1.50 -198 C1 C6 H6 119.745 1.50 -198 C5 C6 H6 119.946 1.50 -198 C6 C5 C4 120.193 1.50 -198 C6 C5 H5 119.696 1.50 -198 C4 C5 H5 120.110 1.50 -198 C5 C4 C8 119.845 1.50 -198 C5 C4 C3 120.082 1.50 -198 C8 C4 C3 120.073 1.54 -198 C4 C8 N8 177.968 1.50 -198 C2 C3 C4 118.813 1.50 -198 C2 C3 C7 119.913 1.50 -198 C4 C3 C7 121.273 1.50 -198 C3 C7 F7B 112.758 1.50 -198 C3 C7 F7C 112.758 1.50 -198 C3 C7 F7A 112.758 1.50 -198 F7B C7 F7C 105.974 1.50 -198 F7B C7 F7A 105.974 1.50 -198 F7C C7 F7A 105.974 1.50 +198 C17 C16 C15 119.459 1.50 +198 C17 C16 H16 120.132 1.50 +198 C15 C16 H16 120.409 1.50 +198 C16 C17 C18 118.441 1.50 +198 C16 C17 H17 120.808 1.50 +198 C18 C17 H17 120.751 1.50 +198 C17 C18 F18 118.479 1.50 +198 C17 C18 C19 123.042 1.50 +198 F18 C18 C19 118.479 1.50 +198 C18 C19 C20 118.441 1.50 +198 C18 C19 H19 120.751 1.50 +198 C20 C19 H19 120.808 1.50 +198 C19 C20 C15 119.459 1.50 +198 C19 C20 H20 120.132 1.50 +198 C15 C20 H20 120.409 1.50 +198 C16 C15 C20 121.156 1.50 +198 C16 C15 S14 119.422 1.50 +198 C20 C15 S14 119.422 1.50 +198 C15 S14 O14 108.266 1.50 +198 C15 S14 O15 108.266 1.50 +198 C15 S14 C13 106.783 2.80 +198 O14 S14 O15 118.485 1.50 +198 O14 S14 C13 107.802 3.00 +198 O15 S14 C13 107.802 3.00 +198 S14 C13 C11 116.933 3.00 +198 S14 C13 H131 107.507 1.50 +198 S14 C13 H132 107.507 1.50 +198 C11 C13 H131 108.248 1.50 +198 C11 C13 H132 108.248 1.50 +198 H131 C13 H132 107.959 1.50 +198 C13 C11 O11 110.363 2.68 +198 C13 C11 C12 108.697 1.50 +198 C13 C11 C10 109.974 1.50 +198 O11 C11 C12 111.552 1.50 +198 O11 C11 C10 109.068 1.50 +198 C12 C11 C10 107.106 1.50 +198 C11 O11 H11 108.050 3.00 +198 C11 C12 H121 109.733 1.50 +198 C11 C12 H122 109.733 1.50 +198 C11 C12 H123 109.733 1.50 +198 H121 C12 H122 109.423 1.92 +198 H121 C12 H123 109.423 1.92 +198 H122 C12 H123 109.423 1.92 +198 C11 C10 O10 120.641 1.50 +198 C11 C10 N9 114.352 1.50 +198 O10 C10 N9 125.007 1.50 +198 C10 N9 C1 128.218 1.50 +198 C10 N9 HN9 115.154 3.00 +198 C1 N9 HN9 116.628 3.00 +198 N9 C1 C2 119.740 3.00 +198 N9 C1 C6 120.176 3.00 +198 C2 C1 C6 120.085 1.50 +198 C1 C2 C3 120.452 1.50 +198 C1 C2 H2 119.615 1.50 +198 C3 C2 H2 119.933 1.50 +198 C1 C6 C5 120.584 1.50 +198 C1 C6 H6 119.597 1.50 +198 C5 C6 H6 119.820 1.50 +198 C6 C5 C4 120.578 1.50 +198 C6 C5 H5 119.483 1.50 +198 C4 C5 H5 119.939 1.50 +198 C5 C4 C8 119.153 1.68 +198 C5 C4 C3 119.628 1.50 +198 C8 C4 C3 121.219 1.50 +198 C4 C8 N8 180.000 3.00 +198 C2 C3 C4 118.674 1.50 +198 C2 C3 C7 120.153 1.50 +198 C4 C3 C7 121.172 1.50 +198 C3 C7 F7B 112.688 1.50 +198 C3 C7 F7C 112.688 1.50 +198 C3 C7 F7A 112.688 1.50 +198 F7B C7 F7C 105.767 3.00 +198 F7B C7 F7A 105.767 3.00 +198 F7C C7 F7A 105.767 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -209,28 +259,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -198 const_sp2_sp2_1 C15 C16 C17 C18 0.000 5.0 2 -198 const_43 S14 C15 C16 C17 180.000 10.0 2 -198 sp3_sp3_10 O11 C11 C13 S14 180.000 10.0 3 -198 sp3_sp3_19 C13 C11 O11 H11 180.000 10.0 3 -198 sp3_sp3_22 C13 C11 C12 H121 180.000 10.0 3 -198 sp2_sp3_7 O10 C10 C11 C13 0.000 10.0 6 -198 sp2_sp2_1 C11 C10 N9 C1 180.000 5.0 2 -198 sp2_sp2_5 C2 C1 N9 C10 180.000 5.0 2 -198 const_23 N9 C1 C2 C3 180.000 10.0 2 -198 const_47 N9 C1 C6 C5 180.000 10.0 2 -198 const_26 C1 C2 C3 C7 180.000 10.0 2 -198 const_37 C4 C5 C6 C1 0.000 10.0 2 -198 const_sp2_sp2_6 C16 C17 C18 F18 180.000 5.0 2 -198 const_35 C8 C4 C5 C6 180.000 10.0 2 -198 other_tor_1 N8 C8 C4 C5 90.000 10.0 1 -198 const_32 C7 C3 C4 C8 0.000 10.0 2 -198 sp2_sp3_13 C2 C3 C7 F7B 150.000 10.0 6 -198 const_11 F18 C18 C19 C20 180.000 10.0 2 -198 const_13 C18 C19 C20 C15 0.000 10.0 2 -198 const_19 S14 C15 C20 C19 180.000 10.0 2 -198 sp2_sp3_2 C16 C15 S14 O14 -90.000 10.0 6 -198 sp3_sp3_1 C11 C13 S14 O14 180.000 10.0 3 +198 const_0 C15 C16 C17 C18 0.000 0.0 1 +198 const_1 S14 C15 C16 C17 180.000 0.0 1 +198 sp3_sp3_1 O11 C11 C13 S14 180.000 10.0 3 +198 sp3_sp3_2 C13 C11 O11 H11 180.000 10.0 3 +198 sp3_sp3_3 C13 C11 C12 H121 180.000 10.0 3 +198 sp2_sp3_1 O10 C10 C11 C13 0.000 20.0 6 +198 sp2_sp2_1 C11 C10 N9 C1 180.000 5.0 2 +198 sp2_sp2_2 C2 C1 N9 C10 180.000 5.0 2 +198 const_2 N9 C1 C2 C3 180.000 0.0 1 +198 const_3 N9 C1 C6 C5 180.000 0.0 1 +198 const_4 C1 C2 C3 C7 180.000 0.0 1 +198 const_5 C4 C5 C6 C1 0.000 0.0 1 +198 const_6 C16 C17 C18 F18 180.000 0.0 1 +198 const_7 C8 C4 C5 C6 180.000 0.0 1 +198 const_8 C7 C3 C4 C8 0.000 0.0 1 +198 sp2_sp3_2 C2 C3 C7 F7B 150.000 20.0 6 +198 const_9 F18 C18 C19 C20 180.000 0.0 1 +198 const_10 C18 C19 C20 C15 0.000 0.0 1 +198 const_11 S14 C15 C20 C19 180.000 0.0 1 +198 sp2_sp3_3 C16 C15 S14 O14 -90.000 20.0 6 +198 sp3_sp3_4 C11 C13 S14 O14 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -239,65 +289,86 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -198 chir_1 S14 O14 O15 C15 both -198 chir_2 C11 O11 C13 C10 negative -198 chir_3 C7 F7B F7C F7A both +198 chir_1 C11 O11 C13 C10 negative +198 chir_2 S14 O14 O15 C15 both +198 chir_3 C7 F7B F7C F7A both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -198 plan-1 C15 0.020 -198 plan-1 C16 0.020 -198 plan-1 C17 0.020 -198 plan-1 C18 0.020 -198 plan-1 C19 0.020 -198 plan-1 C20 0.020 -198 plan-1 F18 0.020 -198 plan-1 H16 0.020 -198 plan-1 H17 0.020 -198 plan-1 H19 0.020 -198 plan-1 H20 0.020 -198 plan-1 S14 0.020 -198 plan-2 C1 0.020 -198 plan-2 C2 0.020 -198 plan-2 C3 0.020 -198 plan-2 C4 0.020 -198 plan-2 C5 0.020 -198 plan-2 C6 0.020 -198 plan-2 C7 0.020 -198 plan-2 C8 0.020 -198 plan-2 H2 0.020 -198 plan-2 H5 0.020 -198 plan-2 H6 0.020 -198 plan-2 N9 0.020 -198 plan-3 C10 0.020 -198 plan-3 C11 0.020 -198 plan-3 N9 0.020 -198 plan-3 O10 0.020 -198 plan-4 C1 0.020 -198 plan-4 C10 0.020 -198 plan-4 HN9 0.020 -198 plan-4 N9 0.020 +198 plan-1 C15 0.020 +198 plan-1 C16 0.020 +198 plan-1 C17 0.020 +198 plan-1 C18 0.020 +198 plan-1 C19 0.020 +198 plan-1 C20 0.020 +198 plan-1 F18 0.020 +198 plan-1 H16 0.020 +198 plan-1 H17 0.020 +198 plan-1 H19 0.020 +198 plan-1 H20 0.020 +198 plan-1 S14 0.020 +198 plan-2 C1 0.020 +198 plan-2 C2 0.020 +198 plan-2 C3 0.020 +198 plan-2 C4 0.020 +198 plan-2 C5 0.020 +198 plan-2 C6 0.020 +198 plan-2 C7 0.020 +198 plan-2 C8 0.020 +198 plan-2 H2 0.020 +198 plan-2 H5 0.020 +198 plan-2 H6 0.020 +198 plan-2 N9 0.020 +198 plan-3 C10 0.020 +198 plan-3 C11 0.020 +198 plan-3 N9 0.020 +198 plan-3 O10 0.020 +198 plan-4 C1 0.020 +198 plan-4 C10 0.020 +198 plan-4 HN9 0.020 +198 plan-4 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +198 ring-1 C16 YES +198 ring-1 C17 YES +198 ring-1 C18 YES +198 ring-1 C19 YES +198 ring-1 C20 YES +198 ring-1 C15 YES +198 ring-2 C1 YES +198 ring-2 C2 YES +198 ring-2 C6 YES +198 ring-2 C5 YES +198 ring-2 C4 YES +198 ring-2 C3 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -198 SMILES ACDLabs 10.04 O=C(Nc1cc(c(C#N)cc1)C(F)(F)F)C(O)(C)CS(=O)(=O)c2ccc(F)cc2 -198 SMILES_CANONICAL CACTVS 3.341 C[C@](O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F -198 SMILES CACTVS 3.341 C[C](O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F -198 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@](CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O -198 SMILES "OpenEye OEToolkits" 1.5.0 CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O -198 InChI InChI 1.03 InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 -198 InChIKey InChI 1.03 LKJPYSCBVHEWIU-KRWDZBQOSA-N +198 SMILES ACDLabs 10.04 "O=C(Nc1cc(c(C#N)cc1)C(F)(F)F)C(O)(C)CS(=O)(=O)c2ccc(F)cc2" +198 SMILES_CANONICAL CACTVS 3.341 "C[C@](O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F" +198 SMILES CACTVS 3.341 "C[C](O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F" +198 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@](CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O" +198 SMILES "OpenEye OEToolkits" 1.5.0 "CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O" +198 InChI InChI 1.03 "InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1" +198 InChIKey InChI 1.03 LKJPYSCBVHEWIU-KRWDZBQOSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -198 acedrg 243 "dictionary generator" -198 acedrg_database 11 "data source" -198 rdkit 2017.03.2 "Chemoinformatics tool" -198 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +198 acedrg 326 "dictionary generator" +198 acedrg_database 12 "data source" +198 rdkit 2023.03.3 "Chemoinformatics tool" +198 servalcat 0.4.120 'optimization tool' diff --git a/1/1A2.cif b/1/1A2.cif index abccb62ad..0050ff053 100644 --- a/1/1A2.cif +++ b/1/1A2.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,136 +7,195 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1A2 1A2 "5-(4'-AMINO-1'-ETHYL-5',8'-DIFLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLINE]-1-YLCARBONYL)PICOLINONITRILE" NON-POLYMER 52 30 . -# +1A2 1A2 "5-(4'-AMINO-1'-ETHYL-5',8'-DIFLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLINE]-1-YLCARBONYL)PICOLINONITRILE" NON-POLYMER 52 30 . + data_comp_1A2 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1A2 C8 C CH2 0 130.031 114.265 92.601 -1A2 C5 C CR6 0 126.789 116.155 94.008 -1A2 N6 N NRD6 0 127.273 116.578 92.836 -1A2 C2 C CR16 0 127.032 112.027 94.982 -1A2 C4 C CR6 0 125.989 114.164 95.378 -1A2 C1 C CR6 0 127.847 112.583 94.021 -1A2 C3 C CR16 0 126.096 112.814 95.666 -1A2 C4A C CR66 0 126.834 114.754 94.395 -1A2 C7 C CT 0 127.930 115.633 91.904 -1A2 N8 N NR6 0 128.591 114.587 92.721 -1A2 C8A C CR66 0 127.772 113.953 93.713 -1A2 F9 F F 0 125.083 114.907 96.048 -1A2 F10 F F 0 128.720 111.751 93.408 -1A2 C11 C CH2 0 126.876 115.004 90.978 -1A2 C12 C CH2 0 126.215 116.010 90.052 -1A2 N13 N NT 0 127.217 116.724 89.247 -1A2 C14 C CH2 0 128.150 117.447 90.123 -1A2 C15 C CH2 0 128.880 116.479 91.037 -1A2 C16 C C 0 126.953 117.138 87.976 -1A2 O17 O O 0 125.807 117.134 87.528 -1A2 N18 N NH2 0 126.247 117.059 94.817 -1A2 C19 C CR6 0 128.007 117.507 87.103 -1A2 C20 C CR16 0 127.984 118.799 86.461 -1A2 N21 N NRD6 0 128.860 119.173 85.520 -1A2 C22 C CR6 0 129.986 118.521 85.434 -1A2 C23 C CH2 0 130.363 117.317 86.255 -1A2 C24 C CH2 0 129.162 116.578 86.823 -1A2 C25 C CSP 0 130.919 119.016 84.472 -1A2 N26 N NSP 0 131.633 119.373 83.645 -1A2 C13 C CH3 0 130.375 113.419 91.395 -1A2 H81 H H 0 130.321 113.791 93.412 -1A2 H82 H H 0 130.545 115.101 92.561 -1A2 H2 H H 0 127.097 111.105 95.186 -1A2 H3 H H 0 125.541 112.419 96.323 -1A2 H111 H H 0 127.303 114.306 90.442 -1A2 H112 H H 0 126.184 114.577 91.523 -1A2 H121 H H 0 125.698 116.660 90.585 -1A2 H122 H H 0 125.585 115.533 89.461 -1A2 H141 H H 0 127.650 118.103 90.665 -1A2 H142 H H 0 128.812 117.943 89.586 -1A2 H151 H H 0 129.427 115.885 90.486 -1A2 H152 H H 0 129.481 116.982 91.622 -1A2 H181 H H 0 126.502 117.099 95.650 -1A2 H182 H H 0 125.642 117.605 94.508 -1A2 H20 H H 0 127.317 119.406 86.721 -1A2 H231 H H 0 130.941 117.609 86.990 -1A2 H232 H H 0 130.882 116.706 85.691 -1A2 H241 H H 0 128.874 115.891 86.187 -1A2 H242 H H 0 129.422 116.129 87.653 -1A2 H131 H H 0 130.954 112.693 91.665 -1A2 H132 H H 0 130.828 113.963 90.737 -1A2 H133 H H 0 129.565 113.057 91.009 +1A2 C8 C8 C CH2 0 129.901 113.997 92.292 +1A2 C5 C5 C CR6 0 126.786 116.091 94.028 +1A2 N6 N6 N N20 0 127.286 116.521 92.879 +1A2 C2 C2 C CR16 0 127.043 111.994 95.105 +1A2 C4 C4 C CR6 0 126.100 114.122 95.451 +1A2 C1 C1 C CR6 0 127.809 112.512 94.106 +1A2 C3 C3 C CR16 0 126.170 112.817 95.798 +1A2 C4A C4A C CR66 0 126.856 114.677 94.408 +1A2 C7 C7 C CT 0 127.942 115.667 91.880 +1A2 N8 N8 N NH0 0 128.546 114.512 92.620 +1A2 C8A C8A C CR66 0 127.733 113.853 93.677 +1A2 F9 F9 F F 0 125.233 114.915 96.139 +1A2 F10 F10 F F 0 128.607 111.603 93.490 +1A2 C11 C11 C CH2 0 126.892 115.133 90.878 +1A2 C12 C12 C CH2 0 126.181 116.226 90.062 +1A2 N13 N13 N NH0 0 127.155 117.099 89.374 +1A2 C14 C14 C CH2 0 128.097 117.740 90.313 +1A2 C15 C15 C CH2 0 128.856 116.684 91.139 +1A2 C16 C16 C C 0 127.032 117.416 88.052 +1A2 O17 O17 O O 0 125.913 117.497 87.529 +1A2 N18 N18 N NH2 0 126.177 117.020 94.756 +1A2 C19 C19 C CR6 0 128.181 117.643 87.075 +1A2 C20 C20 C CR16 0 127.930 118.440 85.883 +1A2 N21 N21 N N20 0 128.875 118.728 84.965 +1A2 C22 C22 C CR6 0 130.100 118.341 85.152 +1A2 C23 C23 C CH2 0 130.613 117.632 86.390 +1A2 C24 C24 C CH2 0 129.518 116.938 87.183 +1A2 C25 C25 C CSP 0 131.025 118.635 84.101 +1A2 N26 N26 N NSP 0 131.764 118.870 83.260 +1A2 C13 C13 C CH3 0 130.024 113.144 91.037 +1A2 H81 H81 H H 0 130.224 113.471 93.053 +1A2 H82 H82 H H 0 130.512 114.758 92.206 +1A2 H2 H2 H H 0 127.118 111.081 95.324 +1A2 H3 H3 H H 0 125.637 112.485 96.500 +1A2 H111 H111 H H 0 126.220 114.625 91.370 +1A2 H112 H112 H H 0 127.331 114.516 90.262 +1A2 H121 H121 H H 0 125.617 116.765 90.657 +1A2 H122 H122 H H 0 125.594 115.798 89.402 +1A2 H141 H141 H H 0 127.606 118.342 90.914 +1A2 H142 H142 H H 0 128.741 118.284 89.813 +1A2 H151 H151 H H 0 129.449 116.198 90.536 +1A2 H152 H152 H H 0 129.418 117.140 91.796 +1A2 H181 H181 H H 0 126.114 117.840 94.460 +1A2 H182 H182 H H 0 125.845 116.829 95.538 +1A2 H20 H20 H H 0 127.052 118.792 85.741 +1A2 H231 H231 H H 0 131.061 118.281 86.972 +1A2 H232 H232 H H 0 131.282 116.966 86.127 +1A2 H241 H241 H H 0 129.422 116.022 86.858 +1A2 H242 H242 H H 0 129.792 116.895 88.118 +1A2 H131 H131 H H 0 130.941 112.853 90.929 +1A2 H132 H132 H H 0 129.760 113.662 90.263 +1A2 H133 H133 H H 0 129.450 112.368 91.111 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1A2 C8 C(N[6]C[6,6a]C[6,6])(CH3)(H)2 +1A2 C5 C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6])(NHH){1|F<1>,1|N<3>,2|C<3>,2|C<4>} +1A2 N6 N[6](C[6,6]C[6]2N[6])(C[6]C[6,6a]N){2|C<3>,3|C<4>,4|H<1>} +1A2 C2 C[6a](C[6a]C[6,6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|N<3>} +1A2 C4 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(F){1|C<3>,1|H<1>,1|N<2>,2|N<3>} +1A2 C1 C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(F){1|H<1>,2|C<3>,2|C<4>} +1A2 C3 C[6a](C[6a]C[6,6a]F)(C[6a]C[6a]H)(H){1|F<1>,2|C<3>} +1A2 C4A C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]F)(C[6]N[6]N){1|C<3>,1|F<1>,1|H<1>,2|C<4>} +1A2 C7 C[6,6](N[6]C[6,6a]C)(C[6]C[6]HH)2(N[6]C[6]){2|C<3>,2|N<3>,4|H<1>} +1A2 N8 N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2N[6])(CCHH){1|F<1>,2|C<4>,3|C<3>,4|H<1>} +1A2 C8A C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]F)(N[6]C[6,6]C){1|C<3>,1|F<1>,1|H<1>,1|N<2>,1|N<3>,2|C<4>} +1A2 F9 F(C[6a]C[6,6a]C[6a]) +1A2 F10 F(C[6a]C[6,6a]C[6a]) +1A2 C11 C[6](C[6,6]C[6]N[6]2)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>,3|C<3>} +1A2 C12 C[6](C[6]C[6,6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<2>,1|N<3>,2|H<1>} +1A2 N13 N[6](C[6]C[6]HH)2(CC[6]O){1|C<4>,4|H<1>} +1A2 C14 C[6](C[6]C[6,6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<2>,1|N<3>,2|H<1>} +1A2 C15 C[6](C[6,6]C[6]N[6]2)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>,3|C<3>} +1A2 C16 C(C[6]C[6]2)(N[6]C[6]2)(O) +1A2 O17 O(CC[6]N[6]) +1A2 N18 N(C[6]C[6,6a]N[6])(H)2 +1A2 C19 C[6](C[6]C[6]HH)(C[6]N[6]H)(CN[6]O){1|C<3>,2|H<1>} +1A2 C20 C[6](C[6]C[6]C)(N[6]C[6])(H){1|C<2>,1|C<4>,2|H<1>} +1A2 N21 N[6](C[6]C[6]C)(C[6]C[6]H){1|C<3>,1|C<4>,2|H<1>} +1A2 C22 C[6](C[6]C[6]HH)(N[6]C[6])(CN){1|C<3>,3|H<1>} +1A2 C23 C[6](C[6]C[6]HH)(C[6]N[6]C)(H)2{2|C<3>} +1A2 C24 C[6](C[6]C[6]HH)(C[6]C[6]C)(H)2{1|C<2>,1|H<1>,1|N<2>} +1A2 C25 C(C[6]C[6]N[6])(N) +1A2 N26 N(CC[6]) +1A2 C13 C(CN[6]HH)(H)3 +1A2 H81 H(CN[6]CH) +1A2 H82 H(CN[6]CH) +1A2 H2 H(C[6a]C[6a]2) +1A2 H3 H(C[6a]C[6a]2) +1A2 H111 H(C[6]C[6,6]C[6]H) +1A2 H112 H(C[6]C[6,6]C[6]H) +1A2 H121 H(C[6]C[6]N[6]H) +1A2 H122 H(C[6]C[6]N[6]H) +1A2 H141 H(C[6]C[6]N[6]H) +1A2 H142 H(C[6]C[6]N[6]H) +1A2 H151 H(C[6]C[6,6]C[6]H) +1A2 H152 H(C[6]C[6,6]C[6]H) +1A2 H181 H(NC[6]H) +1A2 H182 H(NC[6]H) +1A2 H20 H(C[6]C[6]N[6]) +1A2 H231 H(C[6]C[6]2H) +1A2 H232 H(C[6]C[6]2H) +1A2 H241 H(C[6]C[6]2H) +1A2 H242 H(C[6]C[6]2H) +1A2 H131 H(CCHH) +1A2 H132 H(CCHH) +1A2 H133 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1A2 C8 N8 SINGLE n 1.474 0.0100 1.474 0.0100 -1A2 C8 C13 SINGLE n 1.508 0.0200 1.508 0.0200 -1A2 C5 N6 DOUBLE n 1.319 0.0200 1.319 0.0200 -1A2 C5 C4A SINGLE n 1.445 0.0193 1.445 0.0193 -1A2 C5 N18 SINGLE n 1.328 0.0120 1.328 0.0120 -1A2 N6 C7 SINGLE n 1.466 0.0158 1.466 0.0158 -1A2 C2 C1 SINGLE y 1.368 0.0123 1.368 0.0123 -1A2 C2 C3 DOUBLE y 1.389 0.0146 1.389 0.0146 -1A2 C4 C3 SINGLE y 1.380 0.0128 1.380 0.0128 -1A2 C4 C4A DOUBLE y 1.421 0.0167 1.421 0.0167 -1A2 C4 F9 SINGLE n 1.350 0.0100 1.350 0.0100 -1A2 C1 C8A DOUBLE y 1.397 0.0100 1.397 0.0100 -1A2 C1 F10 SINGLE n 1.353 0.0100 1.353 0.0100 -1A2 C4A C8A SINGLE y 1.406 0.0100 1.406 0.0100 -1A2 C7 N8 SINGLE n 1.465 0.0117 1.465 0.0117 -1A2 C7 C11 SINGLE n 1.533 0.0100 1.533 0.0100 -1A2 C7 C15 SINGLE n 1.533 0.0100 1.533 0.0100 -1A2 N8 C8A SINGLE n 1.411 0.0158 1.411 0.0158 -1A2 C11 C12 SINGLE n 1.515 0.0107 1.515 0.0107 -1A2 C12 N13 SINGLE n 1.464 0.0100 1.464 0.0100 -1A2 N13 C14 SINGLE n 1.464 0.0100 1.464 0.0100 -1A2 N13 C16 SINGLE n 1.354 0.0102 1.354 0.0102 -1A2 C14 C15 SINGLE n 1.515 0.0107 1.515 0.0107 -1A2 C16 O17 DOUBLE n 1.228 0.0115 1.228 0.0115 -1A2 C16 C19 SINGLE n 1.409 0.0200 1.409 0.0200 -1A2 C19 C20 DOUBLE n 1.432 0.0200 1.432 0.0200 -1A2 C19 C24 SINGLE n 1.507 0.0100 1.507 0.0100 -1A2 C20 N21 SINGLE n 1.334 0.0125 1.334 0.0125 -1A2 N21 C22 DOUBLE n 1.291 0.0200 1.291 0.0200 -1A2 C22 C23 SINGLE n 1.501 0.0123 1.501 0.0123 -1A2 C22 C25 SINGLE n 1.428 0.0192 1.428 0.0192 -1A2 C23 C24 SINGLE n 1.514 0.0146 1.514 0.0146 -1A2 C25 N26 TRIPLE n 1.149 0.0200 1.149 0.0200 -1A2 C8 H81 SINGLE n 1.089 0.0100 0.984 0.0191 -1A2 C8 H82 SINGLE n 1.089 0.0100 0.984 0.0191 -1A2 C2 H2 SINGLE n 1.082 0.0130 0.947 0.0112 -1A2 C3 H3 SINGLE n 1.082 0.0130 0.947 0.0112 -1A2 C11 H111 SINGLE n 1.089 0.0100 0.979 0.0148 -1A2 C11 H112 SINGLE n 1.089 0.0100 0.979 0.0148 -1A2 C12 H121 SINGLE n 1.089 0.0100 0.987 0.0100 -1A2 C12 H122 SINGLE n 1.089 0.0100 0.987 0.0100 -1A2 C14 H141 SINGLE n 1.089 0.0100 0.987 0.0100 -1A2 C14 H142 SINGLE n 1.089 0.0100 0.987 0.0100 -1A2 C15 H151 SINGLE n 1.089 0.0100 0.979 0.0148 -1A2 C15 H152 SINGLE n 1.089 0.0100 0.979 0.0148 -1A2 N18 H181 SINGLE n 1.016 0.0100 0.872 0.0200 -1A2 N18 H182 SINGLE n 1.016 0.0100 0.872 0.0200 -1A2 C20 H20 SINGLE n 1.082 0.0130 0.938 0.0140 -1A2 C23 H231 SINGLE n 1.089 0.0100 0.980 0.0165 -1A2 C23 H232 SINGLE n 1.089 0.0100 0.980 0.0165 -1A2 C24 H241 SINGLE n 1.089 0.0100 0.979 0.0105 -1A2 C24 H242 SINGLE n 1.089 0.0100 0.979 0.0105 -1A2 C13 H131 SINGLE n 1.089 0.0100 0.967 0.0131 -1A2 C13 H132 SINGLE n 1.089 0.0100 0.967 0.0131 -1A2 C13 H133 SINGLE n 1.089 0.0100 0.967 0.0131 +1A2 C8 N8 SINGLE n 1.472 0.0100 1.472 0.0100 +1A2 C8 C13 SINGLE n 1.510 0.0200 1.510 0.0200 +1A2 C5 N6 DOUBLE n 1.324 0.0200 1.324 0.0200 +1A2 C5 C4A SINGLE n 1.452 0.0200 1.452 0.0200 +1A2 C5 N18 SINGLE n 1.323 0.0110 1.323 0.0110 +1A2 N6 C7 SINGLE n 1.465 0.0136 1.465 0.0136 +1A2 C2 C1 SINGLE y 1.361 0.0178 1.361 0.0178 +1A2 C2 C3 DOUBLE y 1.390 0.0100 1.390 0.0100 +1A2 C4 C3 SINGLE y 1.358 0.0100 1.358 0.0100 +1A2 C4 C4A DOUBLE y 1.399 0.0147 1.399 0.0147 +1A2 C4 F9 SINGLE n 1.361 0.0100 1.361 0.0100 +1A2 C1 C8A DOUBLE y 1.396 0.0100 1.396 0.0100 +1A2 C1 F10 SINGLE n 1.358 0.0100 1.358 0.0100 +1A2 C4A C8A SINGLE y 1.400 0.0103 1.400 0.0103 +1A2 C7 N8 SINGLE n 1.465 0.0130 1.465 0.0130 +1A2 C7 C11 SINGLE n 1.534 0.0114 1.534 0.0114 +1A2 C7 C15 SINGLE n 1.534 0.0114 1.534 0.0114 +1A2 N8 C8A SINGLE n 1.410 0.0200 1.410 0.0200 +1A2 C11 C12 SINGLE n 1.514 0.0200 1.514 0.0200 +1A2 C12 N13 SINGLE n 1.466 0.0100 1.466 0.0100 +1A2 N13 C14 SINGLE n 1.466 0.0100 1.466 0.0100 +1A2 N13 C16 SINGLE n 1.346 0.0127 1.346 0.0127 +1A2 C14 C15 SINGLE n 1.514 0.0200 1.514 0.0200 +1A2 C16 O17 DOUBLE n 1.230 0.0152 1.230 0.0152 +1A2 C16 C19 SINGLE n 1.478 0.0200 1.478 0.0200 +1A2 C19 C20 DOUBLE n 1.419 0.0200 1.419 0.0200 +1A2 C19 C24 SINGLE n 1.497 0.0141 1.497 0.0141 +1A2 C20 N21 SINGLE n 1.336 0.0177 1.336 0.0177 +1A2 N21 C22 DOUBLE n 1.286 0.0200 1.286 0.0200 +1A2 C22 C23 SINGLE n 1.505 0.0200 1.505 0.0200 +1A2 C22 C25 SINGLE n 1.430 0.0196 1.430 0.0196 +1A2 C23 C24 SINGLE n 1.510 0.0152 1.510 0.0152 +1A2 C25 N26 TRIPLE n 1.144 0.0144 1.144 0.0144 +1A2 C8 H81 SINGLE n 1.092 0.0100 0.981 0.0119 +1A2 C8 H82 SINGLE n 1.092 0.0100 0.981 0.0119 +1A2 C2 H2 SINGLE n 1.085 0.0150 0.942 0.0109 +1A2 C3 H3 SINGLE n 1.085 0.0150 0.942 0.0109 +1A2 C11 H111 SINGLE n 1.092 0.0100 0.976 0.0196 +1A2 C11 H112 SINGLE n 1.092 0.0100 0.976 0.0196 +1A2 C12 H121 SINGLE n 1.092 0.0100 0.981 0.0102 +1A2 C12 H122 SINGLE n 1.092 0.0100 0.981 0.0102 +1A2 C14 H141 SINGLE n 1.092 0.0100 0.981 0.0102 +1A2 C14 H142 SINGLE n 1.092 0.0100 0.981 0.0102 +1A2 C15 H151 SINGLE n 1.092 0.0100 0.976 0.0196 +1A2 C15 H152 SINGLE n 1.092 0.0100 0.976 0.0196 +1A2 N18 H181 SINGLE n 1.013 0.0120 0.872 0.0200 +1A2 N18 H182 SINGLE n 1.013 0.0120 0.872 0.0200 +1A2 C20 H20 SINGLE n 1.085 0.0150 0.958 0.0200 +1A2 C23 H231 SINGLE n 1.092 0.0100 0.980 0.0174 +1A2 C23 H232 SINGLE n 1.092 0.0100 0.980 0.0174 +1A2 C24 H241 SINGLE n 1.092 0.0100 0.977 0.0100 +1A2 C24 H242 SINGLE n 1.092 0.0100 0.977 0.0100 +1A2 C13 H131 SINGLE n 1.092 0.0100 0.968 0.0137 +1A2 C13 H132 SINGLE n 1.092 0.0100 0.968 0.0137 +1A2 C13 H133 SINGLE n 1.092 0.0100 0.968 0.0137 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -145,105 +203,106 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1A2 N8 C8 C13 113.695 1.50 -1A2 N8 C8 H81 108.783 1.50 -1A2 N8 C8 H82 108.783 1.50 -1A2 C13 C8 H81 109.147 1.50 -1A2 C13 C8 H82 109.147 1.50 -1A2 H81 C8 H82 107.868 1.50 -1A2 N6 C5 C4A 122.305 2.19 -1A2 N6 C5 N18 117.729 1.93 -1A2 C4A C5 N18 119.966 1.68 -1A2 C5 N6 C7 118.313 2.12 -1A2 C1 C2 C3 119.306 1.50 -1A2 C1 C2 H2 120.858 1.50 -1A2 C3 C2 H2 119.836 1.50 -1A2 C3 C4 C4A 120.716 1.50 -1A2 C3 C4 F9 118.840 1.50 -1A2 C4A C4 F9 120.444 2.04 -1A2 C2 C1 C8A 120.716 1.50 -1A2 C2 C1 F10 118.089 1.50 -1A2 C8A C1 F10 121.194 2.46 -1A2 C2 C3 C4 119.306 1.50 -1A2 C2 C3 H3 120.024 1.50 -1A2 C4 C3 H3 120.670 1.50 -1A2 C5 C4A C4 123.465 1.50 -1A2 C5 C4A C8A 116.557 1.50 -1A2 C4 C4A C8A 119.977 1.50 -1A2 N6 C7 N8 110.430 3.00 -1A2 N6 C7 C11 109.623 2.83 -1A2 N6 C7 C15 109.623 2.83 -1A2 N8 C7 C11 111.005 2.13 -1A2 N8 C7 C15 111.005 2.13 -1A2 C11 C7 C15 109.649 2.11 -1A2 C8 N8 C7 118.474 2.52 -1A2 C8 N8 C8A 120.846 1.50 -1A2 C7 N8 C8A 120.680 3.00 -1A2 C1 C8A C4A 119.977 1.50 -1A2 C1 C8A N8 120.955 1.61 -1A2 C4A C8A N8 119.067 1.50 -1A2 C7 C11 C12 112.103 1.50 -1A2 C7 C11 H111 109.068 1.50 -1A2 C7 C11 H112 109.068 1.50 -1A2 C12 C11 H111 109.411 1.50 -1A2 C12 C11 H112 109.411 1.50 -1A2 H111 C11 H112 107.853 1.50 -1A2 C11 C12 N13 110.365 1.50 -1A2 C11 C12 H121 109.535 1.50 -1A2 C11 C12 H122 109.535 1.50 -1A2 N13 C12 H121 109.562 1.50 -1A2 N13 C12 H122 109.562 1.50 -1A2 H121 C12 H122 108.082 1.50 -1A2 C12 N13 C14 112.431 1.50 -1A2 C12 N13 C16 122.483 2.91 -1A2 C14 N13 C16 122.483 2.91 -1A2 N13 C14 C15 110.365 1.50 -1A2 N13 C14 H141 109.562 1.50 -1A2 N13 C14 H142 109.562 1.50 -1A2 C15 C14 H141 109.535 1.50 -1A2 C15 C14 H142 109.535 1.50 -1A2 H141 C14 H142 108.082 1.50 -1A2 C7 C15 C14 112.103 1.50 -1A2 C7 C15 H151 109.068 1.50 -1A2 C7 C15 H152 109.068 1.50 -1A2 C14 C15 H151 109.411 1.50 -1A2 C14 C15 H152 109.411 1.50 -1A2 H151 C15 H152 107.853 1.50 -1A2 N13 C16 O17 121.090 1.53 -1A2 N13 C16 C19 118.941 3.00 -1A2 O17 C16 C19 119.969 1.81 -1A2 C5 N18 H181 119.596 1.50 -1A2 C5 N18 H182 119.596 1.50 -1A2 H181 N18 H182 120.807 3.00 -1A2 C16 C19 C20 119.080 2.59 -1A2 C16 C19 C24 121.605 2.97 -1A2 C20 C19 C24 119.315 3.00 -1A2 C19 C20 N21 123.300 1.50 -1A2 C19 C20 H20 117.937 1.50 -1A2 N21 C20 H20 118.762 1.50 -1A2 C20 N21 C22 116.585 1.84 -1A2 N21 C22 C23 124.504 3.00 -1A2 N21 C22 C25 116.137 1.68 -1A2 C23 C22 C25 119.359 2.34 -1A2 C22 C23 C24 112.021 2.38 -1A2 C22 C23 H231 108.678 1.50 -1A2 C22 C23 H232 108.678 1.50 -1A2 C24 C23 H231 109.431 1.50 -1A2 C24 C23 H232 109.431 1.50 -1A2 H231 C23 H232 107.877 1.50 -1A2 C19 C24 C23 111.362 1.50 -1A2 C19 C24 H241 109.149 1.50 -1A2 C19 C24 H242 109.149 1.50 -1A2 C23 C24 H241 109.431 1.50 -1A2 C23 C24 H242 109.431 1.50 -1A2 H241 C24 H242 107.973 1.50 -1A2 C22 C25 N26 177.512 1.74 -1A2 C8 C13 H131 109.528 1.50 -1A2 C8 C13 H132 109.528 1.50 -1A2 C8 C13 H133 109.528 1.50 -1A2 H131 C13 H132 109.417 1.50 -1A2 H131 C13 H133 109.417 1.50 -1A2 H132 C13 H133 109.417 1.50 +1A2 N8 C8 C13 112.989 3.00 +1A2 N8 C8 H81 108.690 1.50 +1A2 N8 C8 H82 108.690 1.50 +1A2 C13 C8 H81 109.118 1.50 +1A2 C13 C8 H82 109.118 1.50 +1A2 H81 C8 H82 107.900 1.50 +1A2 N6 C5 C4A 121.916 3.00 +1A2 N6 C5 N18 118.032 3.00 +1A2 C4A C5 N18 120.052 3.00 +1A2 C5 N6 C7 118.954 3.00 +1A2 C1 C2 C3 119.173 1.50 +1A2 C1 C2 H2 119.907 1.50 +1A2 C3 C2 H2 120.921 1.50 +1A2 C3 C4 C4A 122.784 1.50 +1A2 C3 C4 F9 118.273 1.91 +1A2 C4A C4 F9 118.943 2.56 +1A2 C2 C1 C8A 123.107 1.50 +1A2 C2 C1 F10 117.436 1.50 +1A2 C8A C1 F10 119.457 3.00 +1A2 C2 C3 C4 119.173 1.50 +1A2 C2 C3 H3 121.051 1.50 +1A2 C4 C3 H3 119.777 1.50 +1A2 C5 C4A C4 124.268 3.00 +1A2 C5 C4A C8A 117.676 1.50 +1A2 C4 C4A C8A 118.056 1.50 +1A2 N6 C7 N8 111.309 3.00 +1A2 N6 C7 C11 109.409 3.00 +1A2 N6 C7 C15 109.409 3.00 +1A2 N8 C7 C11 110.981 3.00 +1A2 N8 C7 C15 110.981 3.00 +1A2 C11 C7 C15 109.599 3.00 +1A2 C8 N8 C7 119.129 2.70 +1A2 C8 N8 C8A 121.007 2.42 +1A2 C7 N8 C8A 119.864 3.00 +1A2 C1 C8A C4A 117.707 2.31 +1A2 C1 C8A N8 122.185 2.74 +1A2 C4A C8A N8 120.108 2.30 +1A2 C7 C11 C12 112.357 1.50 +1A2 C7 C11 H111 109.019 1.50 +1A2 C7 C11 H112 109.019 1.50 +1A2 C12 C11 H111 109.234 1.50 +1A2 C12 C11 H112 109.234 1.50 +1A2 H111 C11 H112 107.838 1.50 +1A2 C11 C12 N13 110.257 1.50 +1A2 C11 C12 H121 109.663 1.50 +1A2 C11 C12 H122 109.663 1.50 +1A2 N13 C12 H121 109.503 1.50 +1A2 N13 C12 H122 109.503 1.50 +1A2 H121 C12 H122 108.084 1.50 +1A2 C12 N13 C14 113.021 1.60 +1A2 C12 N13 C16 123.490 3.00 +1A2 C14 N13 C16 123.490 3.00 +1A2 N13 C14 C15 110.257 1.50 +1A2 N13 C14 H141 109.503 1.50 +1A2 N13 C14 H142 109.503 1.50 +1A2 C15 C14 H141 109.663 1.50 +1A2 C15 C14 H142 109.663 1.50 +1A2 H141 C14 H142 108.084 1.50 +1A2 C7 C15 C14 112.357 1.50 +1A2 C7 C15 H151 109.019 1.50 +1A2 C7 C15 H152 109.019 1.50 +1A2 C14 C15 H151 109.234 1.50 +1A2 C14 C15 H152 109.234 1.50 +1A2 H151 C15 H152 107.838 1.50 +1A2 N13 C16 O17 122.077 1.50 +1A2 N13 C16 C19 118.556 3.00 +1A2 O17 C16 C19 119.367 3.00 +1A2 C5 N18 H181 119.678 3.00 +1A2 C5 N18 H182 119.678 3.00 +1A2 H181 N18 H182 120.644 3.00 +1A2 C16 C19 C20 118.360 3.00 +1A2 C16 C19 C24 121.509 3.00 +1A2 C20 C19 C24 120.130 3.00 +1A2 C19 C20 N21 123.149 1.50 +1A2 C19 C20 H20 118.448 3.00 +1A2 N21 C20 H20 118.403 1.50 +1A2 C20 N21 C22 116.876 3.00 +1A2 N21 C22 C23 124.646 3.00 +1A2 N21 C22 C25 116.521 1.67 +1A2 C23 C22 C25 118.834 3.00 +1A2 C22 C23 C24 112.013 3.00 +1A2 C22 C23 H231 109.441 1.50 +1A2 C22 C23 H232 109.441 1.50 +1A2 C24 C23 H231 109.383 2.92 +1A2 C24 C23 H232 109.383 2.92 +1A2 H231 C23 H232 107.797 2.50 +1A2 C19 C24 C23 110.643 1.50 +1A2 C19 C24 H241 109.136 1.50 +1A2 C19 C24 H242 109.136 1.50 +1A2 C23 C24 H241 109.383 2.92 +1A2 C23 C24 H242 109.383 2.92 +1A2 H241 C24 H242 107.848 1.50 +1A2 C22 C25 N26 180.000 3.00 +1A2 C8 C13 H131 109.901 1.50 +1A2 C8 C13 H132 109.901 1.50 +1A2 C8 C13 H133 109.901 1.50 +1A2 H131 C13 H132 109.407 1.50 +1A2 H131 C13 H133 109.407 1.50 +1A2 H132 C13 H133 109.407 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -254,35 +313,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1A2 sp3_sp3_37 H131 C13 C8 N8 180.000 10.0 3 -1A2 sp2_sp3_29 C7 N8 C8 C13 -90.000 10.0 6 -1A2 sp3_sp3_10 C7 C11 C12 N13 -60.000 10.0 3 -1A2 sp2_sp3_4 C16 N13 C12 C11 180.000 10.0 6 -1A2 sp2_sp3_10 C16 N13 C14 C15 180.000 10.0 6 -1A2 sp2_sp2_25 O17 C16 N13 C12 0.000 5.0 2 -1A2 sp3_sp3_19 N13 C14 C15 C7 60.000 10.0 3 -1A2 sp2_sp2_30 O17 C16 C19 C20 180.000 5.0 2 -1A2 sp2_sp2_10 N18 C5 N6 C7 180.000 5.0 2 -1A2 sp2_sp2_21 N6 C5 N18 H181 0.000 5.0 2 -1A2 sp2_sp2_18 C4 C4A C5 N18 0.000 5.0 2 -1A2 sp2_sp2_3 C16 C19 C20 N21 180.000 5.0 2 -1A2 sp2_sp3_37 C16 C19 C24 C23 180.000 10.0 6 -1A2 sp2_sp2_5 C19 C20 N21 C22 0.000 5.0 2 -1A2 sp2_sp2_8 C25 C22 N21 C20 180.000 5.0 2 -1A2 sp2_sp3_16 C25 C22 C23 C24 180.000 10.0 6 -1A2 other_tor_1 N26 C25 C22 N21 90.000 10.0 1 -1A2 sp3_sp3_28 C22 C23 C24 C19 60.000 10.0 3 -1A2 sp2_sp3_19 C5 N6 C7 N8 0.000 10.0 6 -1A2 const_sp2_sp2_3 F10 C1 C2 C3 180.000 5.0 2 -1A2 const_21 C1 C2 C3 C4 0.000 10.0 2 -1A2 const_18 C2 C3 C4 F9 180.000 10.0 2 -1A2 const_16 F9 C4 C4A C5 0.000 10.0 2 -1A2 const_sp2_sp2_7 F10 C1 C8A C4A 180.000 5.0 2 -1A2 const_10 C5 C4A C8A C1 180.000 10.0 2 -1A2 sp3_sp3_3 C12 C11 C7 N6 -60.000 10.0 3 -1A2 sp3_sp3_47 C14 C15 C7 N6 -60.000 10.0 3 -1A2 sp2_sp3_25 C8 N8 C7 N6 180.000 10.0 6 -1A2 sp2_sp2_14 C1 C8A N8 C8 0.000 5.0 2 +1A2 sp3_sp3_1 H131 C13 C8 N8 180.000 10.0 3 +1A2 sp2_sp3_1 C7 N8 C8 C13 -90.000 20.0 6 +1A2 sp3_sp3_2 C7 C11 C12 N13 -60.000 10.0 3 +1A2 sp2_sp3_2 C16 N13 C12 C11 180.000 20.0 6 +1A2 sp2_sp3_3 C16 N13 C14 C15 180.000 20.0 6 +1A2 sp2_sp2_1 O17 C16 N13 C12 0.000 5.0 2 +1A2 sp3_sp3_3 N13 C14 C15 C7 60.000 10.0 3 +1A2 sp2_sp2_2 O17 C16 C19 C20 180.000 5.0 2 +1A2 sp2_sp2_3 N18 C5 N6 C7 180.000 5.0 1 +1A2 sp2_sp2_4 N6 C5 N18 H181 0.000 5.0 2 +1A2 sp2_sp2_5 C4 C4A C5 N18 0.000 5.0 1 +1A2 sp2_sp2_6 C16 C19 C20 N21 180.000 5.0 1 +1A2 sp2_sp3_4 C16 C19 C24 C23 180.000 20.0 6 +1A2 sp2_sp2_7 C19 C20 N21 C22 0.000 5.0 1 +1A2 sp2_sp2_8 C25 C22 N21 C20 180.000 5.0 1 +1A2 sp2_sp3_5 C25 C22 C23 C24 180.000 20.0 6 +1A2 sp3_sp3_4 C22 C23 C24 C19 60.000 10.0 3 +1A2 sp2_sp3_6 C5 N6 C7 N8 0.000 20.0 6 +1A2 const_0 F10 C1 C2 C3 180.000 0.0 1 +1A2 const_1 C1 C2 C3 C4 0.000 0.0 1 +1A2 const_2 C2 C3 C4 F9 180.000 0.0 1 +1A2 const_3 F9 C4 C4A C5 0.000 0.0 1 +1A2 const_4 F10 C1 C8A C4A 180.000 0.0 1 +1A2 const_5 C5 C4A C8A C1 180.000 0.0 1 +1A2 sp3_sp3_5 C12 C11 C7 N6 -60.000 10.0 3 +1A2 sp3_sp3_6 C14 C15 C7 N6 -60.000 10.0 3 +1A2 sp2_sp3_7 C8 N8 C7 N6 180.000 20.0 6 +1A2 sp2_sp2_9 C1 C8A N8 C8 0.000 5.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -291,71 +350,108 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1A2 chir_1 C7 N6 N8 C11 both +1A2 chir_1 C7 N6 N8 C11 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1A2 plan-1 C1 0.020 -1A2 plan-1 C2 0.020 -1A2 plan-1 C3 0.020 -1A2 plan-1 C4 0.020 -1A2 plan-1 C4A 0.020 -1A2 plan-1 C5 0.020 -1A2 plan-1 C8A 0.020 -1A2 plan-1 F10 0.020 -1A2 plan-1 F9 0.020 -1A2 plan-1 H2 0.020 -1A2 plan-1 H3 0.020 -1A2 plan-1 N8 0.020 -1A2 plan-2 C4A 0.020 -1A2 plan-2 C5 0.020 -1A2 plan-2 N18 0.020 -1A2 plan-2 N6 0.020 -1A2 plan-3 C7 0.020 -1A2 plan-3 C8 0.020 -1A2 plan-3 C8A 0.020 -1A2 plan-3 N8 0.020 -1A2 plan-4 C16 0.020 -1A2 plan-4 C19 0.020 -1A2 plan-4 N13 0.020 -1A2 plan-4 O17 0.020 -1A2 plan-5 C5 0.020 -1A2 plan-5 H181 0.020 -1A2 plan-5 H182 0.020 -1A2 plan-5 N18 0.020 -1A2 plan-6 C16 0.020 -1A2 plan-6 C19 0.020 -1A2 plan-6 C20 0.020 -1A2 plan-6 C24 0.020 -1A2 plan-7 C19 0.020 -1A2 plan-7 C20 0.020 -1A2 plan-7 H20 0.020 -1A2 plan-7 N21 0.020 -1A2 plan-8 C22 0.020 -1A2 plan-8 C23 0.020 -1A2 plan-8 C25 0.020 -1A2 plan-8 N21 0.020 +1A2 plan-1 C1 0.020 +1A2 plan-1 C2 0.020 +1A2 plan-1 C3 0.020 +1A2 plan-1 C4 0.020 +1A2 plan-1 C4A 0.020 +1A2 plan-1 C5 0.020 +1A2 plan-1 C8A 0.020 +1A2 plan-1 F10 0.020 +1A2 plan-1 F9 0.020 +1A2 plan-1 H2 0.020 +1A2 plan-1 H3 0.020 +1A2 plan-1 N8 0.020 +1A2 plan-2 C4A 0.020 +1A2 plan-2 C5 0.020 +1A2 plan-2 N18 0.020 +1A2 plan-2 N6 0.020 +1A2 plan-3 C7 0.020 +1A2 plan-3 C8 0.020 +1A2 plan-3 C8A 0.020 +1A2 plan-3 N8 0.020 +1A2 plan-4 C12 0.020 +1A2 plan-4 C14 0.020 +1A2 plan-4 C16 0.020 +1A2 plan-4 N13 0.020 +1A2 plan-5 C16 0.020 +1A2 plan-5 C19 0.020 +1A2 plan-5 N13 0.020 +1A2 plan-5 O17 0.020 +1A2 plan-6 C5 0.020 +1A2 plan-6 H181 0.020 +1A2 plan-6 H182 0.020 +1A2 plan-6 N18 0.020 +1A2 plan-7 C16 0.020 +1A2 plan-7 C19 0.020 +1A2 plan-7 C20 0.020 +1A2 plan-7 C24 0.020 +1A2 plan-8 C19 0.020 +1A2 plan-8 C20 0.020 +1A2 plan-8 H20 0.020 +1A2 plan-8 N21 0.020 +1A2 plan-9 C22 0.020 +1A2 plan-9 C23 0.020 +1A2 plan-9 C25 0.020 +1A2 plan-9 N21 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1A2 ring-1 C5 NO +1A2 ring-1 N6 NO +1A2 ring-1 C4A NO +1A2 ring-1 C7 NO +1A2 ring-1 N8 NO +1A2 ring-1 C8A NO +1A2 ring-2 C2 YES +1A2 ring-2 C4 YES +1A2 ring-2 C1 YES +1A2 ring-2 C3 YES +1A2 ring-2 C4A YES +1A2 ring-2 C8A YES +1A2 ring-3 C7 NO +1A2 ring-3 C11 NO +1A2 ring-3 C12 NO +1A2 ring-3 N13 NO +1A2 ring-3 C14 NO +1A2 ring-3 C15 NO +1A2 ring-4 C19 NO +1A2 ring-4 C20 NO +1A2 ring-4 N21 NO +1A2 ring-4 C22 NO +1A2 ring-4 C23 NO +1A2 ring-4 C24 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1A2 SMILES ACDLabs 10.04 N#CC4=NC=C(C(=O)N3CCC2(N=C(c1c(c(F)ccc1F)N2CC)N)CC3)CC4 -1A2 SMILES_CANONICAL CACTVS 3.341 CCN1c2c(F)ccc(F)c2C(=NC13CCN(CC3)C(=O)C4=CN=C(CC4)C#N)N -1A2 SMILES CACTVS 3.341 CCN1c2c(F)ccc(F)c2C(=NC13CCN(CC3)C(=O)C4=CN=C(CC4)C#N)N -1A2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCN1c2c(ccc(c2C(=NC13CCN(CC3)C(=O)C4=CN=C(CC4)C#N)N)F)F -1A2 SMILES "OpenEye OEToolkits" 1.5.0 CCN1c2c(ccc(c2C(=NC13CCN(CC3)C(=O)C4=CN=C(CC4)C#N)N)F)F -1A2 InChI InChI 1.03 InChI=1S/C21H22F2N6O/c1-2-29-18-16(23)6-5-15(22)17(18)19(25)27-21(29)7-9-28(10-8-21)20(30)13-3-4-14(11-24)26-12-13/h5-6,12H,2-4,7-10H2,1H3,(H2,25,27) -1A2 InChIKey InChI 1.03 QCFIRACCCDFXIP-UHFFFAOYSA-N +1A2 SMILES ACDLabs 10.04 "N#CC4=NC=C(C(=O)N3CCC2(N=C(c1c(c(F)ccc1F)N2CC)N)CC3)CC4" +1A2 SMILES_CANONICAL CACTVS 3.341 "CCN1c2c(F)ccc(F)c2C(=NC13CCN(CC3)C(=O)C4=CN=C(CC4)C#N)N" +1A2 SMILES CACTVS 3.341 "CCN1c2c(F)ccc(F)c2C(=NC13CCN(CC3)C(=O)C4=CN=C(CC4)C#N)N" +1A2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCN1c2c(ccc(c2C(=NC13CCN(CC3)C(=O)C4=CN=C(CC4)C#N)N)F)F" +1A2 SMILES "OpenEye OEToolkits" 1.5.0 "CCN1c2c(ccc(c2C(=NC13CCN(CC3)C(=O)C4=CN=C(CC4)C#N)N)F)F" +1A2 InChI InChI 1.03 "InChI=1S/C21H22F2N6O/c1-2-29-18-16(23)6-5-15(22)17(18)19(25)27-21(29)7-9-28(10-8-21)20(30)13-3-4-14(11-24)26-12-13/h5-6,12H,2-4,7-10H2,1H3,(H2,25,27)" +1A2 InChIKey InChI 1.03 QCFIRACCCDFXIP-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1A2 acedrg 243 "dictionary generator" -1A2 acedrg_database 11 "data source" -1A2 rdkit 2017.03.2 "Chemoinformatics tool" -1A2 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1A2 acedrg 326 "dictionary generator" +1A2 acedrg_database 12 "data source" +1A2 rdkit 2023.03.3 "Chemoinformatics tool" +1A2 servalcat 0.4.120 'optimization tool' diff --git a/1/1AD.cif b/1/1AD.cif index 52334c791..d62d97af4 100644 --- a/1/1AD.cif +++ b/1/1AD.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,122 +7,172 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1AD 1AD (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE NON-POLYMER 46 19 . -# +1AD 1AD "(1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE" NON-POLYMER 45 19 . + data_comp_1AD -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1AD C2 C CH1 0 14.364 38.845 -83.229 -1AD C3 C CH1 0 16.611 37.932 -83.408 -1AD C4 C C 0 15.024 36.904 -81.767 -1AD C5 C CH2 0 14.911 39.183 -84.609 -1AD C6 C CSP 0 14.283 40.010 -82.329 -1AD C7 C CH2 0 16.414 39.038 -84.442 -1AD C8 C CH2 0 17.746 38.222 -82.425 -1AD C9 C CH1 0 13.775 37.003 -80.898 -1AD N1 N NR5 0 15.293 37.828 -82.733 -1AD O10 O O 0 15.779 35.947 -81.600 -1AD C11 C CSP 0 14.117 40.908 -81.567 -1AD N12 N NT3 1 17.461 39.271 -81.414 -1AD C13 C CH1 0 14.088 37.761 -79.598 -1AD N14 N NT3 1 13.233 35.629 -80.697 -1AD C15 C CH3 0 13.858 41.987 -80.617 -1AD C16 C CH2 0 12.849 38.228 -78.821 -1AD C17 C CH2 0 14.875 36.984 -78.534 -1AD C18 C CH2 0 13.327 38.440 -77.385 -1AD C19 C CH2 0 14.676 37.783 -77.257 -1AD H2 H H 0 13.458 38.462 -83.342 -1AD H3 H H 0 16.814 37.083 -83.873 -1AD H51 H H 0 14.571 38.559 -85.288 -1AD H52 H H 0 14.674 40.101 -84.871 -1AD H71 H H 0 16.832 38.789 -85.296 -1AD H72 H H 0 16.810 39.882 -84.133 -1AD H81 H H 0 18.534 38.492 -82.940 -1AD H82 H H 0 17.973 37.391 -81.960 -1AD H9 H H 0 13.092 37.510 -81.382 -1AD H121 H H 0 18.233 39.513 -81.003 -1AD H122 H H 0 16.884 38.955 -80.790 -1AD H123 H H 0 17.099 39.999 -81.810 -1AD H13 H H 0 14.616 38.570 -79.832 -1AD H141 H H 0 12.575 35.632 -80.069 -1AD H142 H H 0 13.885 35.052 -80.431 -1AD H143 H H 0 12.883 35.326 -81.481 -1AD H151 H H 0 13.600 42.790 -81.100 -1AD H152 H H 0 14.660 42.165 -80.100 -1AD H153 H H 0 13.139 41.727 -80.018 -1AD H161 H H 0 12.500 39.068 -79.198 -1AD H162 H H 0 12.137 37.548 -78.853 -1AD H171 H H 0 15.829 36.935 -78.772 -1AD H172 H H 0 14.524 36.070 -78.428 -1AD H181 H H 0 12.692 38.041 -76.752 -1AD H182 H H 0 13.396 39.400 -77.187 -1AD H191 H H 0 15.381 38.459 -77.159 -1AD H192 H H 0 14.698 37.192 -76.473 +1AD C2 C2 C CH1 0 2.133 0.680 -0.214 +1AD C3 C3 C CH1 0 2.150 -1.744 -0.142 +1AD C4 C4 C C 0 0.259 -0.625 -1.428 +1AD C5 C5 C CH2 0 3.590 0.234 -0.131 +1AD C6 C6 C CSP 0 1.593 1.177 1.067 +1AD C7 C7 C CH2 0 3.508 -1.203 0.349 +1AD C8 C8 C CH2 0 1.343 -2.492 0.948 +1AD C9 C9 C CH1 0 -0.672 0.559 -1.700 +1AD N1 N1 N NH0 0 1.433 -0.533 -0.655 +1AD O10 O10 O O 0 -0.054 -1.683 -1.969 +1AD C11 C11 C CSP 0 1.146 1.587 2.091 +1AD N12 N12 N N32 0 1.805 -3.864 1.175 +1AD C13 C13 C CH1 0 -2.070 0.418 -1.035 +1AD N14 N14 N NT3 1 -0.681 0.773 -3.188 +1AD C15 C15 C CH3 0 0.591 2.096 3.343 +1AD C16 C16 C CH2 0 -2.082 0.156 0.492 +1AD C17 C17 C CH2 0 -3.028 1.629 -1.154 +1AD C18 C18 C CH2 0 -3.498 0.489 0.955 +1AD C19 C19 C CH2 0 -4.086 1.430 -0.073 +1AD H2 H2 H H 0 2.062 1.395 -0.890 +1AD H3 H3 H H 0 2.301 -2.363 -0.905 +1AD H51 H51 H H 0 4.094 0.788 0.507 +1AD H52 H52 H H 0 4.026 0.284 -1.012 +1AD H71 H71 H H 0 4.245 -1.730 -0.024 +1AD H72 H72 H H 0 3.577 -1.239 1.327 +1AD H81 H81 H H 0 0.401 -2.546 0.680 +1AD H82 H82 H H 0 1.391 -2.001 1.798 +1AD H9 H9 H H 0 -0.270 1.387 -1.350 +1AD H121 H121 H H 0 1.280 -4.349 1.737 +1AD H122 H122 H H 0 2.663 -3.948 1.471 +1AD H13 H13 H H 0 -2.506 -0.355 -1.477 +1AD H141 H141 H H 0 -1.143 1.530 -3.391 +1AD H142 H142 H H 0 -1.074 0.061 -3.596 +1AD H143 H143 H H 0 0.174 0.857 -3.487 +1AD H151 H151 H H 0 -0.379 2.053 3.347 +1AD H152 H152 H H 0 0.838 3.023 3.493 +1AD H153 H153 H H 0 0.905 1.586 4.107 +1AD H161 H161 H H 0 -1.427 0.726 0.950 +1AD H162 H162 H H 0 -1.868 -0.782 0.683 +1AD H171 H171 H H 0 -3.443 1.653 -2.043 +1AD H172 H172 H H 0 -2.545 2.472 -1.012 +1AD H181 H181 H H 0 -3.479 0.918 1.839 +1AD H182 H182 H H 0 -4.040 -0.328 1.020 +1AD H191 H191 H H 0 -4.905 1.045 -0.458 +1AD H192 H192 H H 0 -4.318 2.289 0.344 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1AD C2 C[5](C[5]C[5]HH)(N[5]C[5]C)(CC)(H){1|C<4>,3|H<1>} +1AD C3 C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHN)(H){1|C<2>,3|H<1>} +1AD C4 C(N[5]C[5]2)(CC[5]HN)(O) +1AD C5 C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,1|C<4>,1|H<1>} +1AD C6 C(C[5]C[5]N[5]H)(CC) +1AD C7 C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<2>,1|C<3>,1|H<1>} +1AD C8 C(C[5]C[5]N[5]H)(NHH)(H)2 +1AD C9 C(C[5]C[5]2H)(CN[5]O)(NH3)(H) +1AD N1 N[5](C[5]C[5]CH)2(CCO){4|H<1>} +1AD O10 O(CN[5]C) +1AD C11 C(CC[5])(CH3) +1AD N12 N(CC[5]HH)(H)2 +1AD C13 C[5](C[5]C[5]HH)2(CCHN)(H){4|H<1>} +1AD N14 N(CC[5]CH)(H)3 +1AD C15 C(CC)(H)3 +1AD C16 C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>} +1AD C17 C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>} +1AD C18 C[5](C[5]C[5]HH)2(H)2{1|C<4>,3|H<1>} +1AD C19 C[5](C[5]C[5]HH)2(H)2{1|C<4>,3|H<1>} +1AD H2 H(C[5]C[5]N[5]C) +1AD H3 H(C[5]C[5]N[5]C) +1AD H51 H(C[5]C[5]2H) +1AD H52 H(C[5]C[5]2H) +1AD H71 H(C[5]C[5]2H) +1AD H72 H(C[5]C[5]2H) +1AD H81 H(CC[5]HN) +1AD H82 H(CC[5]HN) +1AD H9 H(CC[5]CN) +1AD H121 H(NCH) +1AD H122 H(NCH) +1AD H13 H(C[5]C[5]2C) +1AD H141 H(NCHH) +1AD H142 H(NCHH) +1AD H143 H(NCHH) +1AD H151 H(CCHH) +1AD H152 H(CCHH) +1AD H153 H(CCHH) +1AD H161 H(C[5]C[5]2H) +1AD H162 H(C[5]C[5]2H) +1AD H171 H(C[5]C[5]2H) +1AD H172 H(C[5]C[5]2H) +1AD H181 H(C[5]C[5]2H) +1AD H182 H(C[5]C[5]2H) +1AD H191 H(C[5]C[5]2H) +1AD H192 H(C[5]C[5]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1AD C2 C5 SINGLE n 1.523 0.0107 1.523 0.0107 -1AD C2 C6 SINGLE n 1.474 0.0100 1.474 0.0100 -1AD C2 N1 SINGLE n 1.457 0.0141 1.457 0.0141 -1AD C3 C7 SINGLE n 1.526 0.0100 1.526 0.0100 -1AD C3 C8 SINGLE n 1.525 0.0112 1.525 0.0112 -1AD C3 N1 SINGLE n 1.478 0.0117 1.478 0.0117 -1AD C4 C9 SINGLE n 1.520 0.0100 1.520 0.0100 -1AD C4 N1 SINGLE n 1.346 0.0136 1.346 0.0136 -1AD C4 O10 DOUBLE n 1.227 0.0149 1.227 0.0149 -1AD C5 C7 SINGLE n 1.520 0.0101 1.520 0.0101 -1AD C6 C11 TRIPLE n 1.189 0.0100 1.189 0.0100 -1AD C8 N12 SINGLE n 1.483 0.0133 1.483 0.0133 -1AD C9 C13 SINGLE n 1.529 0.0153 1.529 0.0153 -1AD C9 N14 SINGLE n 1.487 0.0147 1.487 0.0147 -1AD C11 C15 SINGLE n 1.461 0.0100 1.461 0.0100 -1AD C13 C16 SINGLE n 1.534 0.0100 1.534 0.0100 -1AD C13 C17 SINGLE n 1.534 0.0100 1.534 0.0100 -1AD C16 C18 SINGLE n 1.523 0.0200 1.523 0.0200 -1AD C17 C19 SINGLE n 1.523 0.0200 1.523 0.0200 -1AD C18 C19 SINGLE n 1.503 0.0200 1.503 0.0200 -1AD C2 H2 SINGLE n 1.089 0.0100 0.991 0.0142 -1AD C3 H3 SINGLE n 1.089 0.0100 0.989 0.0157 -1AD C5 H51 SINGLE n 1.089 0.0100 0.983 0.0137 -1AD C5 H52 SINGLE n 1.089 0.0100 0.983 0.0137 -1AD C7 H71 SINGLE n 1.089 0.0100 0.983 0.0200 -1AD C7 H72 SINGLE n 1.089 0.0100 0.983 0.0200 -1AD C8 H81 SINGLE n 1.089 0.0100 0.980 0.0160 -1AD C8 H82 SINGLE n 1.089 0.0100 0.980 0.0160 -1AD C9 H9 SINGLE n 1.089 0.0100 0.986 0.0200 -1AD N12 H121 SINGLE n 1.036 0.0160 0.907 0.0200 -1AD N12 H122 SINGLE n 1.036 0.0160 0.907 0.0200 -1AD N12 H123 SINGLE n 1.036 0.0160 0.907 0.0200 -1AD C13 H13 SINGLE n 1.089 0.0100 0.994 0.0200 -1AD N14 H141 SINGLE n 1.036 0.0160 0.910 0.0100 -1AD N14 H142 SINGLE n 1.036 0.0160 0.910 0.0100 -1AD N14 H143 SINGLE n 1.036 0.0160 0.910 0.0100 -1AD C15 H151 SINGLE n 1.089 0.0100 0.971 0.0200 -1AD C15 H152 SINGLE n 1.089 0.0100 0.971 0.0200 -1AD C15 H153 SINGLE n 1.089 0.0100 0.971 0.0200 -1AD C16 H161 SINGLE n 1.089 0.0100 0.985 0.0118 -1AD C16 H162 SINGLE n 1.089 0.0100 0.985 0.0118 -1AD C17 H171 SINGLE n 1.089 0.0100 0.985 0.0118 -1AD C17 H172 SINGLE n 1.089 0.0100 0.985 0.0118 -1AD C18 H181 SINGLE n 1.089 0.0100 0.982 0.0145 -1AD C18 H182 SINGLE n 1.089 0.0100 0.982 0.0145 -1AD C19 H191 SINGLE n 1.089 0.0100 0.982 0.0145 -1AD C19 H192 SINGLE n 1.089 0.0100 0.982 0.0145 +1AD C2 C5 SINGLE n 1.525 0.0127 1.525 0.0127 +1AD C2 C6 SINGLE n 1.474 0.0100 1.474 0.0100 +1AD C2 N1 SINGLE n 1.457 0.0112 1.457 0.0112 +1AD C3 C7 SINGLE n 1.536 0.0103 1.536 0.0103 +1AD C3 C8 SINGLE n 1.525 0.0181 1.525 0.0181 +1AD C3 N1 SINGLE n 1.482 0.0126 1.482 0.0126 +1AD C4 C9 SINGLE n 1.520 0.0100 1.520 0.0100 +1AD C4 N1 SINGLE n 1.352 0.0188 1.352 0.0188 +1AD C4 O10 DOUBLE n 1.222 0.0142 1.222 0.0142 +1AD C5 C7 SINGLE n 1.521 0.0199 1.521 0.0199 +1AD C6 C11 TRIPLE n 1.190 0.0100 1.190 0.0100 +1AD C8 N12 SINGLE n 1.461 0.0200 1.461 0.0200 +1AD C9 C13 SINGLE n 1.546 0.0100 1.546 0.0100 +1AD C9 N14 SINGLE n 1.487 0.0184 1.487 0.0184 +1AD C11 C15 SINGLE n 1.461 0.0100 1.461 0.0100 +1AD C13 C16 SINGLE n 1.538 0.0183 1.538 0.0183 +1AD C13 C17 SINGLE n 1.538 0.0183 1.538 0.0183 +1AD C16 C18 SINGLE n 1.524 0.0200 1.524 0.0200 +1AD C17 C19 SINGLE n 1.524 0.0200 1.524 0.0200 +1AD C18 C19 SINGLE n 1.510 0.0200 1.510 0.0200 +1AD C2 H2 SINGLE n 1.092 0.0100 0.987 0.0135 +1AD C3 H3 SINGLE n 1.092 0.0100 0.994 0.0134 +1AD C5 H51 SINGLE n 1.092 0.0100 0.984 0.0200 +1AD C5 H52 SINGLE n 1.092 0.0100 0.984 0.0200 +1AD C7 H71 SINGLE n 1.092 0.0100 0.980 0.0163 +1AD C7 H72 SINGLE n 1.092 0.0100 0.980 0.0163 +1AD C8 H81 SINGLE n 1.092 0.0100 0.981 0.0171 +1AD C8 H82 SINGLE n 1.092 0.0100 0.981 0.0171 +1AD C9 H9 SINGLE n 1.092 0.0100 0.989 0.0200 +1AD N12 H121 SINGLE n 1.018 0.0520 0.910 0.0200 +1AD N12 H122 SINGLE n 1.018 0.0520 0.910 0.0200 +1AD C13 H13 SINGLE n 1.092 0.0100 0.990 0.0164 +1AD N14 H141 SINGLE n 1.018 0.0520 0.910 0.0100 +1AD N14 H142 SINGLE n 1.018 0.0520 0.910 0.0100 +1AD N14 H143 SINGLE n 1.018 0.0520 0.910 0.0100 +1AD C15 H151 SINGLE n 1.092 0.0100 0.971 0.0200 +1AD C15 H152 SINGLE n 1.092 0.0100 0.971 0.0200 +1AD C15 H153 SINGLE n 1.092 0.0100 0.971 0.0200 +1AD C16 H161 SINGLE n 1.092 0.0100 0.981 0.0138 +1AD C16 H162 SINGLE n 1.092 0.0100 0.981 0.0138 +1AD C17 H171 SINGLE n 1.092 0.0100 0.981 0.0138 +1AD C17 H172 SINGLE n 1.092 0.0100 0.981 0.0138 +1AD C18 H181 SINGLE n 1.092 0.0100 0.983 0.0123 +1AD C18 H182 SINGLE n 1.092 0.0100 0.983 0.0123 +1AD C19 H191 SINGLE n 1.092 0.0100 0.983 0.0123 +1AD C19 H192 SINGLE n 1.092 0.0100 0.983 0.0123 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -131,98 +180,96 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1AD C5 C2 C6 111.690 2.21 -1AD C5 C2 N1 102.542 1.50 -1AD C5 C2 H2 108.819 1.50 -1AD C6 C2 N1 111.581 1.50 -1AD C6 C2 H2 108.916 2.10 -1AD N1 C2 H2 110.164 1.50 -1AD C7 C3 C8 115.412 3.00 -1AD C7 C3 N1 102.363 1.50 -1AD C7 C3 H3 109.529 1.50 -1AD C8 C3 N1 111.094 1.50 -1AD C8 C3 H3 108.708 1.80 -1AD N1 C3 H3 109.977 1.62 -1AD C9 C4 N1 118.246 1.83 -1AD C9 C4 O10 120.861 1.85 -1AD N1 C4 O10 120.894 1.54 -1AD C2 C5 C7 102.527 1.50 -1AD C2 C5 H51 111.011 1.50 -1AD C2 C5 H52 111.011 1.50 -1AD C7 C5 H51 110.811 1.50 -1AD C7 C5 H52 110.811 1.50 -1AD H51 C5 H52 108.922 1.50 -1AD C2 C6 C11 175.946 2.62 -1AD C3 C7 C5 104.634 1.50 -1AD C3 C7 H71 110.817 1.50 -1AD C3 C7 H72 110.817 1.50 -1AD C5 C7 H71 110.811 1.50 -1AD C5 C7 H72 110.811 1.50 -1AD H71 C7 H72 108.922 1.50 -1AD C3 C8 N12 113.223 3.00 -1AD C3 C8 H81 108.624 1.50 -1AD C3 C8 H82 108.624 1.50 -1AD N12 C8 H81 108.967 1.50 -1AD N12 C8 H82 108.967 1.50 -1AD H81 C8 H82 107.717 1.50 -1AD C4 C9 C13 112.778 2.78 -1AD C4 C9 N14 109.935 2.65 -1AD C4 C9 H9 108.794 1.50 -1AD C13 C9 N14 113.223 3.00 -1AD C13 C9 H9 109.253 1.50 -1AD N14 C9 H9 108.765 1.50 -1AD C2 N1 C3 111.833 1.77 -1AD C2 N1 C4 122.758 3.00 -1AD C3 N1 C4 125.408 3.00 -1AD C6 C11 C15 178.169 1.50 -1AD C8 N12 H121 110.027 2.34 -1AD C8 N12 H122 110.027 2.34 -1AD C8 N12 H123 110.027 2.34 -1AD H121 N12 H122 109.063 1.50 -1AD H121 N12 H123 109.063 1.50 -1AD H122 N12 H123 109.063 1.50 -1AD C9 C13 C16 113.745 2.48 -1AD C9 C13 C17 113.745 2.48 -1AD C9 C13 H13 108.599 1.67 -1AD C16 C13 C17 104.276 2.97 -1AD C16 C13 H13 108.453 1.91 -1AD C17 C13 H13 108.453 1.91 -1AD C9 N14 H141 113.431 3.00 -1AD C9 N14 H142 113.431 3.00 -1AD C9 N14 H143 113.431 3.00 -1AD H141 N14 H142 109.480 1.50 -1AD H141 N14 H143 109.480 1.50 -1AD H142 N14 H143 109.480 1.50 -1AD C11 C15 H151 109.481 1.50 -1AD C11 C15 H152 109.481 1.50 -1AD C11 C15 H153 109.481 1.50 -1AD H151 C15 H152 109.163 2.69 -1AD H151 C15 H153 109.163 2.69 -1AD H152 C15 H153 109.163 2.69 -1AD C13 C16 C18 105.018 1.50 -1AD C13 C16 H161 110.718 1.50 -1AD C13 C16 H162 110.718 1.50 -1AD C18 C16 H161 110.744 1.50 -1AD C18 C16 H162 110.744 1.50 -1AD H161 C16 H162 108.821 1.50 -1AD C13 C17 C19 105.018 1.50 -1AD C13 C17 H171 110.718 1.50 -1AD C13 C17 H172 110.718 1.50 -1AD C19 C17 H171 110.744 1.50 -1AD C19 C17 H172 110.744 1.50 -1AD H171 C17 H172 108.821 1.50 -1AD C16 C18 C19 106.544 3.00 -1AD C16 C18 H181 110.704 1.50 -1AD C16 C18 H182 110.704 1.50 -1AD C19 C18 H181 110.679 1.50 -1AD C19 C18 H182 110.679 1.50 -1AD H181 C18 H182 108.634 1.62 -1AD C17 C19 C18 106.544 3.00 -1AD C17 C19 H191 110.704 1.50 -1AD C17 C19 H192 110.704 1.50 -1AD C18 C19 H191 110.679 1.50 -1AD C18 C19 H192 110.679 1.50 -1AD H191 C19 H192 108.634 1.62 +1AD C5 C2 C6 111.454 3.00 +1AD C5 C2 N1 102.837 1.50 +1AD C5 C2 H2 109.651 1.50 +1AD C6 C2 N1 110.765 1.90 +1AD C6 C2 H2 109.578 1.50 +1AD N1 C2 H2 111.694 3.00 +1AD C7 C3 C8 112.971 3.00 +1AD C7 C3 N1 102.525 1.50 +1AD C7 C3 H3 110.405 1.50 +1AD C8 C3 N1 111.048 2.50 +1AD C8 C3 H3 109.716 1.50 +1AD N1 C3 H3 109.896 2.03 +1AD C9 C4 N1 119.324 1.56 +1AD C9 C4 O10 120.154 3.00 +1AD N1 C4 O10 120.522 2.36 +1AD C2 C5 C7 102.741 1.50 +1AD C2 C5 H51 111.005 1.50 +1AD C2 C5 H52 111.005 1.50 +1AD C7 C5 H51 110.810 1.50 +1AD C7 C5 H52 110.810 1.50 +1AD H51 C5 H52 108.880 2.25 +1AD C2 C6 C11 180.000 3.00 +1AD C3 C7 C5 104.723 1.63 +1AD C3 C7 H71 111.061 1.50 +1AD C3 C7 H72 111.061 1.50 +1AD C5 C7 H71 110.810 1.50 +1AD C5 C7 H72 110.810 1.50 +1AD H71 C7 H72 108.880 2.25 +1AD C3 C8 N12 110.715 3.00 +1AD C3 C8 H81 109.210 1.50 +1AD C3 C8 H82 109.210 1.50 +1AD N12 C8 H81 107.218 3.00 +1AD N12 C8 H82 107.218 3.00 +1AD H81 C8 H82 108.001 2.24 +1AD C4 C9 C13 112.827 3.00 +1AD C4 C9 N14 109.752 3.00 +1AD C4 C9 H9 108.823 1.85 +1AD C13 C9 N14 112.543 3.00 +1AD C13 C9 H9 107.739 1.50 +1AD N14 C9 H9 106.780 3.00 +1AD C2 N1 C3 111.614 3.00 +1AD C2 N1 C4 123.094 3.00 +1AD C3 N1 C4 125.292 3.00 +1AD C6 C11 C15 180.000 3.00 +1AD C8 N12 H121 114.894 3.00 +1AD C8 N12 H122 114.894 3.00 +1AD H121 N12 H122 107.839 3.00 +1AD C9 C13 C16 114.288 3.00 +1AD C9 C13 C17 114.288 3.00 +1AD C9 C13 H13 106.528 1.50 +1AD C16 C13 C17 103.195 1.77 +1AD C16 C13 H13 108.301 2.96 +1AD C17 C13 H13 108.301 2.96 +1AD C9 N14 H141 109.460 1.50 +1AD C9 N14 H142 109.460 1.50 +1AD C9 N14 H143 109.460 1.50 +1AD H141 N14 H142 109.480 1.50 +1AD H141 N14 H143 109.480 1.50 +1AD H142 N14 H143 109.480 1.50 +1AD C11 C15 H151 113.423 3.00 +1AD C11 C15 H152 113.423 3.00 +1AD C11 C15 H153 113.423 3.00 +1AD H151 C15 H152 108.952 3.00 +1AD H151 C15 H153 108.952 3.00 +1AD H152 C15 H153 108.952 3.00 +1AD C13 C16 C18 104.982 2.68 +1AD C13 C16 H161 110.697 1.50 +1AD C13 C16 H162 110.697 1.50 +1AD C18 C16 H161 110.743 1.50 +1AD C18 C16 H162 110.743 1.50 +1AD H161 C16 H162 108.721 1.84 +1AD C13 C17 C19 104.982 2.68 +1AD C13 C17 H171 110.697 1.50 +1AD C13 C17 H172 110.697 1.50 +1AD C19 C17 H171 110.743 1.50 +1AD C19 C17 H172 110.743 1.50 +1AD H171 C17 H172 108.721 1.84 +1AD C16 C18 C19 106.202 3.00 +1AD C16 C18 H181 110.744 1.50 +1AD C16 C18 H182 110.744 1.50 +1AD C19 C18 H181 110.565 1.50 +1AD C19 C18 H182 110.565 1.50 +1AD H181 C18 H182 108.604 1.88 +1AD C17 C19 C18 106.202 3.00 +1AD C17 C19 H191 110.744 1.50 +1AD C17 C19 H192 110.744 1.50 +1AD C18 C19 H191 110.565 1.50 +1AD C18 C19 H192 110.565 1.50 +1AD H191 C19 H192 108.604 1.88 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -233,24 +280,23 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1AD sp3_sp3_40 C6 C2 C5 C7 -60.000 10.0 3 -1AD sp2_sp3_11 C4 N1 C2 C6 -60.000 10.0 6 -1AD sp3_sp3_100 C6 C11 C15 H151 180.000 10.0 3 -1AD sp3_sp3_7 C9 C13 C16 C18 180.000 10.0 3 -1AD sp3_sp3_106 C9 C13 C17 C19 60.000 10.0 3 -1AD sp3_sp3_10 C13 C16 C18 C19 -60.000 10.0 3 -1AD sp3_sp3_28 C13 C17 C19 C18 -60.000 10.0 3 -1AD sp3_sp3_19 C16 C18 C19 C17 60.000 10.0 3 -1AD sp3_sp3_58 C8 C3 C7 C5 -60.000 10.0 3 -1AD sp3_sp3_64 C7 C3 C8 N12 180.000 10.0 3 -1AD sp2_sp3_5 C4 N1 C3 C8 -60.000 10.0 6 -1AD sp2_sp3_17 O10 C4 C9 N14 -60.000 10.0 6 -1AD sp2_sp2_1 C9 C4 N1 C2 180.000 5.0 2 -1AD sp3_sp3_46 C2 C5 C7 C3 -60.000 10.0 3 -1AD other_tor_1 C15 C11 C6 C2 180.000 10.0 1 -1AD sp3_sp3_73 C3 C8 N12 H121 180.000 10.0 3 -1AD sp3_sp3_85 C16 C13 C9 C4 60.000 10.0 3 -1AD sp3_sp3_91 C4 C9 N14 H141 180.000 10.0 3 +1AD sp3_sp3_1 C6 C2 C5 C7 -60.000 10.0 3 +1AD sp2_sp3_1 C4 N1 C2 C6 -60.000 20.0 6 +1AD sp3_sp3_2 C9 C13 C16 C18 180.000 10.0 3 +1AD sp3_sp3_3 C9 C13 C17 C19 60.000 10.0 3 +1AD sp3_sp3_4 C13 C16 C18 C19 -60.000 10.0 3 +1AD sp3_sp3_5 C13 C17 C19 C18 -60.000 10.0 3 +1AD sp3_sp3_6 C16 C18 C19 C17 60.000 10.0 3 +1AD sp3_sp3_7 C8 C3 C7 C5 -60.000 10.0 3 +1AD sp3_sp3_8 C7 C3 C8 N12 180.000 10.0 3 +1AD sp2_sp3_2 C4 N1 C3 C8 -60.000 20.0 6 +1AD sp2_sp3_3 O10 C4 C9 N14 -60.000 20.0 6 +1AD sp2_sp2_1 C9 C4 N1 C2 180.000 5.0 2 +1AD sp3_sp3_9 C2 C5 C7 C3 -60.000 10.0 3 +1AD sp3_sp3_10 C3 C8 N12 H121 180.000 10.0 3 +1AD sp3_sp3_11 C16 C13 C9 C4 60.000 10.0 3 +1AD sp3_sp3_12 C4 C9 N14 H141 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -259,42 +305,61 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1AD chir_1 C2 N1 C6 C5 negative -1AD chir_2 C3 N1 C8 C7 positive -1AD chir_3 C9 N14 C4 C13 positive -1AD chir_4 C13 C9 C16 C17 both +1AD chir_1 C2 N1 C6 C5 negative +1AD chir_2 C3 N1 C8 C7 positive +1AD chir_3 C9 N14 C4 C13 positive +1AD chir_4 C13 C9 C16 C17 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1AD plan-1 C4 0.020 -1AD plan-1 C9 0.020 -1AD plan-1 N1 0.020 -1AD plan-1 O10 0.020 -1AD plan-2 C2 0.020 -1AD plan-2 C3 0.020 -1AD plan-2 C4 0.020 -1AD plan-2 N1 0.020 +1AD plan-1 C4 0.020 +1AD plan-1 C9 0.020 +1AD plan-1 N1 0.020 +1AD plan-1 O10 0.020 +1AD plan-2 C2 0.020 +1AD plan-2 C3 0.020 +1AD plan-2 C4 0.020 +1AD plan-2 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1AD ring-1 C2 NO +1AD ring-1 C3 NO +1AD ring-1 C5 NO +1AD ring-1 C7 NO +1AD ring-1 N1 NO +1AD ring-2 C13 NO +1AD ring-2 C16 NO +1AD ring-2 C17 NO +1AD ring-2 C18 NO +1AD ring-2 C19 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1AD SMILES ACDLabs 10.04 O=C(N1C(C#CC)CCC1CN)C(N)C2CCCC2 -1AD SMILES_CANONICAL CACTVS 3.341 CC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)C2CCCC2 -1AD SMILES CACTVS 3.341 CC#C[CH]1CC[CH](CN)N1C(=O)[CH](N)C2CCCC2 -1AD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC#C[C@H]1CC[C@H](N1C(=O)[C@H](C2CCCC2)N)CN -1AD SMILES "OpenEye OEToolkits" 1.5.0 CC#CC1CCC(N1C(=O)C(C2CCCC2)N)CN -1AD InChI InChI 1.03 InChI=1S/C15H25N3O/c1-2-5-12-8-9-13(10-16)18(12)15(19)14(17)11-6-3-4-7-11/h11-14H,3-4,6-10,16-17H2,1H3/t12-,13-,14-/m0/s1 -1AD InChIKey InChI 1.03 RIKCMKYTGBHVSX-IHRRRGAJSA-N +1AD SMILES ACDLabs 10.04 "O=C(N1C(C#CC)CCC1CN)C(N)C2CCCC2" +1AD SMILES_CANONICAL CACTVS 3.341 "CC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)C2CCCC2" +1AD SMILES CACTVS 3.341 "CC#C[CH]1CC[CH](CN)N1C(=O)[CH](N)C2CCCC2" +1AD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC#C[C@H]1CC[C@H](N1C(=O)[C@H](C2CCCC2)N)CN" +1AD SMILES "OpenEye OEToolkits" 1.5.0 "CC#CC1CCC(N1C(=O)C(C2CCCC2)N)CN" +1AD InChI InChI 1.03 "InChI=1S/C15H25N3O/c1-2-5-12-8-9-13(10-16)18(12)15(19)14(17)11-6-3-4-7-11/h11-14H,3-4,6-10,16-17H2,1H3/t12-,13-,14-/m0/s1" +1AD InChIKey InChI 1.03 RIKCMKYTGBHVSX-IHRRRGAJSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1AD acedrg 243 "dictionary generator" -1AD acedrg_database 11 "data source" -1AD rdkit 2017.03.2 "Chemoinformatics tool" -1AD refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1AD acedrg 326 "dictionary generator" +1AD acedrg_database 12 "data source" +1AD rdkit 2023.03.3 "Chemoinformatics tool" +1AD servalcat 0.4.120 'optimization tool' diff --git a/1/1AK.cif b/1/1AK.cif index 06ddbd7c9..206b36ca9 100644 --- a/1/1AK.cif +++ b/1/1AK.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,139 +7,199 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1AK 1AK 4-{5-[(E)-2-{4-(2-chlorophenyl)-5-[5-(methylsulfonyl)pyridin-2-yl]-4H-1,2,4-triazol-3-yl}ethenyl]-1,3,4-oxadiazol-2-yl}benzonitrile NON-POLYMER 53 37 . -# +1AK 1AK "4-{5-[(E)-2-{4-(2-chlorophenyl)-5-[5-(methylsulfonyl)pyridin-2-yl]-4H-1,2,4-triazol-3-yl}ethenyl]-1,3,4-oxadiazol-2-yl}benzonitrile" NON-POLYMER 53 37 . + data_comp_1AK -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1AK CL1 CL CL 0 -45.567 71.247 20.426 -1AK C01 C CR16 0 -45.379 70.423 17.859 -1AK C02 C CR16 0 -44.708 69.887 16.783 -1AK C03 C CR16 0 -43.389 69.501 16.910 -1AK C04 C CR16 0 -42.725 69.649 18.122 -1AK C05 C CR6 0 -43.393 70.189 19.210 -1AK C06 C CR6 0 -44.722 70.574 19.077 -1AK N08 N NT 0 -42.707 70.338 20.461 -1AK C09 C CR5 0 -42.141 71.487 20.973 -1AK N10 N NRD5 0 -41.606 71.236 22.144 -1AK N11 N NRD5 0 -41.813 69.884 22.423 -1AK C12 C CR5 0 -42.474 69.364 21.414 -1AK C13 C C1 0 -42.865 67.972 21.353 -1AK C14 C C1 0 -42.668 67.093 22.349 -1AK C15 C CR5 0 -42.796 65.645 22.311 -1AK N16 N NRD5 0 -42.573 64.815 23.262 -1AK N17 N NRD5 0 -42.824 63.533 22.762 -1AK C18 C CR5 0 -43.184 63.684 21.532 -1AK C19 C CR6 0 -43.558 62.659 20.562 -1AK C20 C CR16 0 -43.819 61.350 20.991 -1AK C21 C CR16 0 -44.171 60.369 20.078 -1AK C22 C CR6 0 -44.265 60.677 18.727 -1AK C23 C CR16 0 -44.007 61.970 18.287 -1AK C24 C CR16 0 -43.654 62.956 19.195 -1AK C25 C CSP 0 -44.632 59.655 17.780 -1AK N26 N NSP 0 -44.913 58.810 17.053 -1AK O27 O O2 0 -43.187 65.001 21.178 -1AK C28 C CR6 0 -42.120 72.825 20.356 -1AK C29 C CR16 0 -41.624 72.994 19.070 -1AK C30 C CR16 0 -41.605 74.267 18.523 -1AK C31 C CR6 0 -42.066 75.344 19.276 -1AK C32 C CR16 0 -42.534 75.094 20.559 -1AK N33 N NRD6 0 -42.561 73.857 21.102 -1AK S34 S S3 0 -42.054 76.975 18.621 -1AK O35 O O 0 -41.098 77.033 17.552 -1AK O36 O O 0 -41.903 77.900 19.708 -1AK C37 C CH3 0 -43.654 77.189 17.939 -1AK H01 H H 0 -46.277 70.686 17.775 -1AK H02 H H 0 -45.151 69.784 15.961 -1AK H03 H H 0 -42.932 69.134 16.171 -1AK H04 H H 0 -41.830 69.387 18.206 -1AK H13 H H 0 -43.278 67.666 20.567 -1AK H14 H H 0 -42.427 67.433 23.193 -1AK H20 H H 0 -43.757 61.132 21.909 -1AK H21 H H 0 -44.346 59.494 20.379 -1AK H23 H H 0 -44.070 62.182 17.373 -1AK H24 H H 0 -43.480 63.833 18.887 -1AK H29 H H 0 -41.316 72.252 18.569 -1AK H30 H H 0 -41.281 74.397 17.651 -1AK H32 H H 0 -42.847 75.813 21.071 -1AK H37 H H 0 -44.028 78.021 18.253 -1AK H37A H H 0 -44.220 76.457 18.214 -1AK H37B H H 0 -43.592 77.206 16.976 +1AK CL1 CL1 CL CL 0 -45.292 71.742 20.044 +1AK C01 C01 C CR16 0 -45.262 70.395 17.726 +1AK C02 C02 C CR16 0 -44.722 69.534 16.802 +1AK C03 C03 C CR16 0 -43.510 68.940 17.044 +1AK C04 C04 C CR16 0 -42.831 69.186 18.227 +1AK C05 C05 C CR6 0 -43.325 70.096 19.145 +1AK C06 C06 C CR6 0 -44.575 70.656 18.905 +1AK N08 N08 N NH0 0 -42.615 70.314 20.388 +1AK C09 C09 C CR5 0 -42.248 71.517 20.961 +1AK N10 N10 N N20 0 -41.703 71.294 22.132 +1AK N11 N11 N N20 0 -41.830 69.954 22.434 +1AK C12 C12 C CR5 0 -42.424 69.365 21.389 +1AK C13 C13 C C1 0 -42.735 67.952 21.322 +1AK C14 C14 C C1 0 -42.574 67.061 22.341 +1AK C15 C15 C CR5 0 -42.789 65.627 22.302 +1AK N16 N16 N N20 0 -42.696 64.814 23.299 +1AK N17 N17 N N20 0 -42.988 63.528 22.811 +1AK C18 C18 C CR5 0 -43.235 63.657 21.551 +1AK C19 C19 C CR6 0 -43.594 62.626 20.577 +1AK C20 C20 C CR16 0 -43.745 61.297 20.988 +1AK C21 C21 C CR16 0 -44.083 60.314 20.079 +1AK C22 C22 C CR6 0 -44.275 60.639 18.745 +1AK C23 C23 C CR16 0 -44.129 61.952 18.321 +1AK C24 C24 C CR16 0 -43.793 62.939 19.227 +1AK C25 C25 C CSP 0 -44.627 59.612 17.799 +1AK N26 N26 N NSP 0 -44.906 58.795 17.049 +1AK O27 O27 O O 0 -43.133 64.964 21.164 +1AK C28 C28 C CR6 0 -42.181 72.864 20.349 +1AK C29 C29 C CR16 0 -42.042 73.033 18.976 +1AK C30 C30 C CR16 0 -41.988 74.312 18.463 +1AK C31 C31 C CR6 0 -42.097 75.399 19.330 +1AK C32 C32 C CR16 0 -42.252 75.144 20.682 +1AK N33 N33 N N20 0 -42.298 73.911 21.185 +1AK S34 S34 S S3 0 -42.043 77.052 18.695 +1AK O35 O35 O O 0 -41.111 77.085 17.604 +1AK O36 O36 O O 0 -41.835 77.966 19.782 +1AK C37 C37 C CH3 0 -43.651 77.324 18.049 +1AK H01 H01 H H 0 -46.092 70.804 17.565 +1AK H02 H02 H H 0 -45.185 69.354 16.004 +1AK H03 H03 H H 0 -43.140 68.350 16.409 +1AK H04 H04 H H 0 -41.997 68.791 18.375 +1AK H13 H13 H H 0 -43.088 67.590 20.535 +1AK H14 H14 H H 0 -42.296 67.418 23.167 +1AK H20 H20 H H 0 -43.616 61.066 21.895 +1AK H21 H21 H H 0 -44.182 59.422 20.371 +1AK H23 H23 H H 0 -44.260 62.175 17.414 +1AK H24 H24 H H 0 -43.695 63.829 18.927 +1AK H29 H29 H H 0 -41.954 72.294 18.401 +1AK H30 H30 H H 0 -41.883 74.446 17.541 +1AK H32 H32 H H 0 -42.328 75.868 21.272 +1AK H37 H37 H H 0 -44.294 77.305 18.773 +1AK H37A H37A H H 0 -43.861 76.628 17.409 +1AK H37B H37B H H 0 -43.679 78.187 17.612 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1AK CL1 Cl(C[6a]C[6a]2) +1AK C01 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +1AK C02 C[6a](C[6a]C[6a]H)2(H){1|Cl<1>,1|C<3>,1|H<1>} +1AK C03 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +1AK C04 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|Cl<1>,1|H<1>,3|C<3>} +1AK C05 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(N[5a]C[5a]2){2|H<1>,2|N<2>,3|C<3>} +1AK C06 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(Cl){2|H<1>,3|C<3>} +1AK N08 N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]2){1|Cl<1>,1|H<1>,1|N<2>,3|C<3>} +1AK C09 C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,5|C<3>} +1AK N10 N[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]){1|N<2>,3|C<3>} +1AK N11 N[5a](C[5a]N[5a]C)(N[5a]C[5a]){2|C<3>} +1AK C12 C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCH){3|C<3>} +1AK C13 C(C[5a]N[5a]2)(CC[5a]H)(H) +1AK C14 C(C[5a]N[5a]O[5a])(CC[5a]H)(H) +1AK C15 C[5a](N[5a]N[5a])(O[5a]C[5a])(CCH){1|C<3>} +1AK N16 N[5a](C[5a]O[5a]C)(N[5a]C[5a]){1|C<3>} +1AK N17 N[5a](C[5a]C[6a]O[5a])(N[5a]C[5a]){3|C<3>} +1AK C18 C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){2|H<1>,3|C<3>} +1AK C19 C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +1AK C20 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>,1|N<2>,1|O<2>} +1AK C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +1AK C22 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +1AK C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +1AK C24 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>,1|N<2>,1|O<2>} +1AK C25 C(C[6a]C[6a]2)(N) +1AK N26 N(CC[6a]) +1AK O27 O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C){2|C<3>} +1AK C28 C[6a](C[5a]N[5a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +1AK C29 C[6a](C[6a]C[5a]N[6a])(C[6a]C[6a]H)(H){1|C<3>,1|N<2>,1|N<3>,1|S<4>} +1AK C30 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>} +1AK C31 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SCOO){1|C<3>,1|H<1>} +1AK C32 C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +1AK N33 N[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|S<4>} +1AK S34 S(C[6a]C[6a]2)(CH3)(O)2 +1AK O35 O(SC[6a]CO) +1AK O36 O(SC[6a]CO) +1AK C37 C(SC[6a]OO)(H)3 +1AK H01 H(C[6a]C[6a]2) +1AK H02 H(C[6a]C[6a]2) +1AK H03 H(C[6a]C[6a]2) +1AK H04 H(C[6a]C[6a]2) +1AK H13 H(CC[5a]C) +1AK H14 H(CC[5a]C) +1AK H20 H(C[6a]C[6a]2) +1AK H21 H(C[6a]C[6a]2) +1AK H23 H(C[6a]C[6a]2) +1AK H24 H(C[6a]C[6a]2) +1AK H29 H(C[6a]C[6a]2) +1AK H30 H(C[6a]C[6a]2) +1AK H32 H(C[6a]C[6a]N[6a]) +1AK H37 H(CHHS) +1AK H37A H(CHHS) +1AK H37B H(CHHS) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1AK CL1 C06 SINGLE n 1.727 0.0100 1.727 0.0100 -1AK C01 C02 DOUBLE y 1.374 0.0100 1.374 0.0100 -1AK C01 C06 SINGLE y 1.388 0.0100 1.388 0.0100 -1AK C02 C03 SINGLE y 1.376 0.0124 1.376 0.0124 -1AK C03 C04 DOUBLE y 1.386 0.0100 1.386 0.0100 -1AK C04 C05 SINGLE y 1.382 0.0100 1.382 0.0100 -1AK C05 C06 DOUBLE y 1.385 0.0100 1.385 0.0100 -1AK C05 N08 SINGLE n 1.433 0.0100 1.433 0.0100 -1AK N08 C09 SINGLE y 1.375 0.0100 1.375 0.0100 -1AK N08 C12 SINGLE y 1.380 0.0168 1.380 0.0168 -1AK C09 C28 SINGLE n 1.471 0.0100 1.471 0.0100 -1AK C09 N10 DOUBLE y 1.310 0.0100 1.310 0.0100 -1AK N10 N11 SINGLE y 1.397 0.0139 1.397 0.0139 -1AK N11 C12 DOUBLE y 1.315 0.0100 1.315 0.0100 -1AK C12 C13 SINGLE n 1.429 0.0200 1.429 0.0200 -1AK C13 C14 DOUBLE n 1.335 0.0173 1.335 0.0173 -1AK C14 C15 SINGLE n 1.452 0.0157 1.452 0.0157 -1AK C15 O27 SINGLE y 1.361 0.0100 1.361 0.0100 -1AK C15 N16 DOUBLE y 1.281 0.0100 1.281 0.0100 -1AK N16 N17 SINGLE y 1.397 0.0139 1.397 0.0139 -1AK N17 C18 DOUBLE y 1.290 0.0100 1.290 0.0100 -1AK C18 C19 SINGLE n 1.456 0.0100 1.456 0.0100 -1AK C18 O27 SINGLE y 1.363 0.0100 1.363 0.0100 -1AK C19 C24 SINGLE y 1.397 0.0100 1.397 0.0100 -1AK C19 C20 DOUBLE y 1.397 0.0100 1.397 0.0100 -1AK C20 C21 SINGLE y 1.382 0.0100 1.382 0.0100 -1AK C21 C22 DOUBLE y 1.386 0.0109 1.386 0.0109 -1AK C22 C25 SINGLE n 1.441 0.0112 1.441 0.0112 -1AK C22 C23 SINGLE y 1.386 0.0109 1.386 0.0109 -1AK C23 C24 DOUBLE y 1.382 0.0100 1.382 0.0100 -1AK C25 N26 TRIPLE n 1.149 0.0200 1.149 0.0200 -1AK C28 C29 DOUBLE y 1.385 0.0100 1.385 0.0100 -1AK C28 N33 SINGLE y 1.342 0.0120 1.342 0.0120 -1AK C29 C30 SINGLE y 1.381 0.0100 1.381 0.0100 -1AK C30 C31 DOUBLE y 1.388 0.0100 1.388 0.0100 -1AK C31 S34 SINGLE n 1.756 0.0100 1.756 0.0100 -1AK C31 C32 SINGLE y 1.382 0.0133 1.382 0.0133 -1AK C32 N33 DOUBLE y 1.340 0.0168 1.340 0.0168 -1AK S34 C37 SINGLE n 1.753 0.0100 1.753 0.0100 -1AK S34 O35 DOUBLE n 1.435 0.0100 1.435 0.0100 -1AK S34 O36 DOUBLE n 1.435 0.0100 1.435 0.0100 -1AK C01 H01 SINGLE n 1.082 0.0130 0.939 0.0138 -1AK C02 H02 SINGLE n 1.082 0.0130 0.939 0.0165 -1AK C03 H03 SINGLE n 1.082 0.0130 0.943 0.0172 -1AK C04 H04 SINGLE n 1.082 0.0130 0.937 0.0130 -1AK C13 H13 SINGLE n 1.082 0.0130 0.939 0.0103 -1AK C14 H14 SINGLE n 1.082 0.0130 0.942 0.0200 -1AK C20 H20 SINGLE n 1.082 0.0130 0.946 0.0147 -1AK C21 H21 SINGLE n 1.082 0.0130 0.941 0.0168 -1AK C23 H23 SINGLE n 1.082 0.0130 0.941 0.0168 -1AK C24 H24 SINGLE n 1.082 0.0130 0.946 0.0147 -1AK C29 H29 SINGLE n 1.082 0.0130 0.947 0.0200 -1AK C30 H30 SINGLE n 1.082 0.0130 0.939 0.0155 -1AK C32 H32 SINGLE n 1.082 0.0130 0.937 0.0100 -1AK C37 H37 SINGLE n 1.089 0.0100 0.965 0.0106 -1AK C37 H37A SINGLE n 1.089 0.0100 0.965 0.0106 -1AK C37 H37B SINGLE n 1.089 0.0100 0.965 0.0106 +1AK CL1 C06 SINGLE n 1.728 0.0100 1.728 0.0100 +1AK C01 C02 DOUBLE y 1.375 0.0100 1.375 0.0100 +1AK C01 C06 SINGLE y 1.389 0.0105 1.389 0.0105 +1AK C02 C03 SINGLE y 1.376 0.0151 1.376 0.0151 +1AK C03 C04 DOUBLE y 1.386 0.0100 1.386 0.0100 +1AK C04 C05 SINGLE y 1.381 0.0100 1.381 0.0100 +1AK C05 C06 DOUBLE y 1.385 0.0100 1.385 0.0100 +1AK C05 N08 SINGLE n 1.439 0.0100 1.439 0.0100 +1AK N08 C09 SINGLE y 1.370 0.0100 1.370 0.0100 +1AK N08 C12 SINGLE y 1.381 0.0123 1.381 0.0123 +1AK C09 C28 SINGLE n 1.472 0.0100 1.472 0.0100 +1AK C09 N10 DOUBLE y 1.309 0.0100 1.309 0.0100 +1AK N10 N11 SINGLE y 1.383 0.0100 1.383 0.0100 +1AK N11 C12 DOUBLE y 1.347 0.0200 1.347 0.0200 +1AK C12 C13 SINGLE n 1.442 0.0100 1.442 0.0100 +1AK C13 C14 DOUBLE n 1.352 0.0200 1.352 0.0200 +1AK C14 C15 SINGLE n 1.448 0.0144 1.448 0.0144 +1AK C15 O27 SINGLE y 1.362 0.0146 1.362 0.0146 +1AK C15 N16 DOUBLE y 1.289 0.0120 1.289 0.0120 +1AK N16 N17 SINGLE y 1.406 0.0100 1.406 0.0100 +1AK N17 C18 DOUBLE y 1.289 0.0100 1.289 0.0100 +1AK C18 C19 SINGLE n 1.456 0.0100 1.456 0.0100 +1AK C18 O27 SINGLE y 1.365 0.0100 1.365 0.0100 +1AK C19 C24 SINGLE y 1.397 0.0100 1.397 0.0100 +1AK C19 C20 DOUBLE y 1.397 0.0100 1.397 0.0100 +1AK C20 C21 SINGLE y 1.381 0.0100 1.381 0.0100 +1AK C21 C22 DOUBLE y 1.388 0.0115 1.388 0.0115 +1AK C22 C25 SINGLE n 1.440 0.0107 1.440 0.0107 +1AK C22 C23 SINGLE y 1.388 0.0115 1.388 0.0115 +1AK C23 C24 DOUBLE y 1.381 0.0100 1.381 0.0100 +1AK C25 N26 TRIPLE n 1.143 0.0104 1.143 0.0104 +1AK C28 C29 DOUBLE y 1.387 0.0100 1.387 0.0100 +1AK C28 N33 SINGLE y 1.341 0.0124 1.341 0.0124 +1AK C29 C30 SINGLE y 1.380 0.0100 1.380 0.0100 +1AK C30 C31 DOUBLE y 1.397 0.0136 1.397 0.0136 +1AK C31 S34 SINGLE n 1.769 0.0100 1.769 0.0100 +1AK C31 C32 SINGLE y 1.384 0.0145 1.384 0.0145 +1AK C32 N33 DOUBLE y 1.332 0.0100 1.332 0.0100 +1AK S34 C37 SINGLE n 1.754 0.0100 1.754 0.0100 +1AK S34 O35 DOUBLE n 1.435 0.0100 1.435 0.0100 +1AK S34 O36 DOUBLE n 1.435 0.0100 1.435 0.0100 +1AK C01 H01 SINGLE n 1.085 0.0150 0.939 0.0138 +1AK C02 H02 SINGLE n 1.085 0.0150 0.940 0.0189 +1AK C03 H03 SINGLE n 1.085 0.0150 0.943 0.0182 +1AK C04 H04 SINGLE n 1.085 0.0150 0.934 0.0132 +1AK C13 H13 SINGLE n 1.085 0.0150 0.939 0.0177 +1AK C14 H14 SINGLE n 1.085 0.0150 0.942 0.0200 +1AK C20 H20 SINGLE n 1.085 0.0150 0.945 0.0187 +1AK C21 H21 SINGLE n 1.085 0.0150 0.943 0.0163 +1AK C23 H23 SINGLE n 1.085 0.0150 0.943 0.0163 +1AK C24 H24 SINGLE n 1.085 0.0150 0.945 0.0187 +1AK C29 H29 SINGLE n 1.085 0.0150 0.945 0.0200 +1AK C30 H30 SINGLE n 1.085 0.0150 0.937 0.0168 +1AK C32 H32 SINGLE n 1.085 0.0150 0.937 0.0100 +1AK C37 H37 SINGLE n 1.092 0.0100 0.968 0.0130 +1AK C37 H37A SINGLE n 1.092 0.0100 0.968 0.0130 +1AK C37 H37B SINGLE n 1.092 0.0100 0.968 0.0130 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -148,97 +207,98 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1AK C02 C01 C06 119.704 1.50 -1AK C02 C01 H01 120.337 1.50 -1AK C06 C01 H01 119.960 1.50 -1AK C01 C02 C03 120.294 1.50 -1AK C01 C02 H02 119.732 1.50 -1AK C03 C02 H02 119.974 1.50 -1AK C02 C03 C04 120.564 1.50 -1AK C02 C03 H03 119.883 1.50 -1AK C04 C03 H03 119.553 1.50 -1AK C03 C04 C05 119.530 1.50 -1AK C03 C04 H04 120.391 1.50 -1AK C05 C04 H04 120.080 1.50 -1AK C04 C05 C06 119.535 1.64 -1AK C04 C05 N08 120.069 1.50 -1AK C06 C05 N08 120.396 1.50 -1AK CL1 C06 C01 119.928 1.50 -1AK CL1 C06 C05 119.698 1.50 -1AK C01 C06 C05 120.374 1.50 -1AK C05 N08 C09 127.407 2.07 -1AK C05 N08 C12 128.671 1.93 -1AK C09 N08 C12 108.641 1.96 -1AK N08 C09 C28 125.069 2.23 -1AK N08 C09 N10 110.620 1.50 -1AK C28 C09 N10 124.311 1.50 -1AK C09 N10 N11 107.591 1.50 -1AK N10 N11 C12 108.615 1.50 -1AK N08 C12 N11 112.650 1.94 -1AK N08 C12 C13 124.727 2.38 -1AK N11 C12 C13 122.623 2.35 -1AK C12 C13 C14 123.879 1.50 -1AK C12 C13 H13 117.713 1.98 -1AK C14 C13 H13 118.408 2.07 -1AK C13 C14 C15 125.234 2.56 -1AK C13 C14 H14 117.957 2.07 -1AK C15 C14 H14 116.809 3.00 -1AK C14 C15 O27 119.647 2.20 -1AK C14 C15 N16 128.997 1.88 -1AK O27 C15 N16 111.356 1.50 -1AK C15 N16 N17 106.252 1.50 -1AK N16 N17 C18 105.680 1.50 -1AK N17 C18 C19 128.858 1.50 -1AK N17 C18 O27 111.883 1.50 -1AK C19 C18 O27 119.259 1.50 -1AK C18 C19 C24 120.273 1.50 -1AK C18 C19 C20 120.273 1.50 -1AK C24 C19 C20 119.454 1.50 -1AK C19 C20 C21 120.259 1.50 -1AK C19 C20 H20 119.906 1.50 -1AK C21 C20 H20 119.834 1.50 -1AK C20 C21 C22 119.948 1.50 -1AK C20 C21 H21 119.671 1.50 -1AK C22 C21 H21 120.381 1.50 -1AK C21 C22 C25 119.934 1.50 -1AK C21 C22 C23 120.131 1.50 -1AK C25 C22 C23 119.934 1.50 -1AK C22 C23 C24 119.948 1.50 -1AK C22 C23 H23 120.381 1.50 -1AK C24 C23 H23 119.671 1.50 -1AK C19 C24 C23 120.259 1.50 -1AK C19 C24 H24 119.906 1.50 -1AK C23 C24 H24 119.834 1.50 -1AK C22 C25 N26 177.968 1.50 -1AK C15 O27 C18 104.828 1.50 -1AK C09 C28 C29 119.439 1.50 -1AK C09 C28 N33 117.804 1.50 -1AK C29 C28 N33 122.757 1.50 -1AK C28 C29 C30 118.967 1.50 -1AK C28 C29 H29 120.610 1.50 -1AK C30 C29 H29 120.424 1.50 -1AK C29 C30 C31 119.392 1.50 -1AK C29 C30 H30 120.132 1.50 -1AK C31 C30 H30 120.476 1.50 -1AK C30 C31 S34 120.584 1.50 -1AK C30 C31 C32 118.518 1.50 -1AK S34 C31 C32 120.898 1.50 -1AK C31 C32 N33 122.802 1.50 -1AK C31 C32 H32 118.602 1.50 -1AK N33 C32 H32 118.596 1.50 -1AK C28 N33 C32 117.565 1.50 -1AK C31 S34 C37 104.592 1.50 -1AK C31 S34 O35 108.481 1.50 -1AK C31 S34 O36 108.481 1.50 -1AK C37 S34 O35 108.393 1.50 -1AK C37 S34 O36 108.393 1.50 -1AK O35 S34 O36 118.198 1.50 -1AK S34 C37 H37 109.379 1.50 -1AK S34 C37 H37A 109.379 1.50 -1AK S34 C37 H37B 109.379 1.50 -1AK H37 C37 H37A 109.535 1.86 -1AK H37 C37 H37B 109.535 1.86 -1AK H37A C37 H37B 109.535 1.86 +1AK C02 C01 C06 119.350 1.50 +1AK C02 C01 H01 120.457 1.50 +1AK C06 C01 H01 120.192 1.50 +1AK C01 C02 C03 120.219 1.50 +1AK C01 C02 H02 119.757 1.50 +1AK C03 C02 H02 120.024 1.50 +1AK C02 C03 C04 120.413 1.50 +1AK C02 C03 H03 119.946 1.50 +1AK C04 C03 H03 119.641 1.50 +1AK C03 C04 C05 119.803 1.50 +1AK C03 C04 H04 120.308 1.50 +1AK C05 C04 H04 119.889 1.50 +1AK C04 C05 C06 119.390 2.74 +1AK C04 C05 N08 119.821 1.50 +1AK C06 C05 N08 120.789 1.50 +1AK CL1 C06 C01 119.657 1.50 +1AK CL1 C06 C05 119.519 1.50 +1AK C01 C06 C05 120.824 1.50 +1AK C05 N08 C09 126.100 3.00 +1AK C05 N08 C12 127.264 1.67 +1AK C09 N08 C12 106.636 1.50 +1AK N08 C09 C28 126.765 1.50 +1AK N08 C09 N10 109.623 1.50 +1AK C28 C09 N10 123.612 1.50 +1AK C09 N10 N11 107.633 1.50 +1AK N10 N11 C12 107.053 3.00 +1AK N08 C12 N11 109.055 1.50 +1AK N08 C12 C13 125.235 1.53 +1AK N11 C12 C13 125.711 2.29 +1AK C12 C13 C14 124.544 1.50 +1AK C12 C13 H13 118.982 2.20 +1AK C14 C13 H13 116.474 3.00 +1AK C13 C14 C15 125.224 3.00 +1AK C13 C14 H14 116.541 3.00 +1AK C15 C14 H14 118.235 3.00 +1AK C14 C15 O27 121.292 3.00 +1AK C14 C15 N16 127.388 1.77 +1AK O27 C15 N16 111.320 1.50 +1AK C15 N16 N17 106.215 1.50 +1AK N16 N17 C18 105.774 1.50 +1AK N17 C18 C19 128.849 1.50 +1AK N17 C18 O27 111.945 1.50 +1AK C19 C18 O27 119.206 1.50 +1AK C18 C19 C24 120.277 1.67 +1AK C18 C19 C20 120.277 1.67 +1AK C24 C19 C20 119.447 1.50 +1AK C19 C20 C21 120.312 1.50 +1AK C19 C20 H20 119.924 1.50 +1AK C21 C20 H20 119.764 1.50 +1AK C20 C21 C22 119.906 1.50 +1AK C20 C21 H21 119.755 1.50 +1AK C22 C21 H21 120.339 1.50 +1AK C21 C22 C25 119.941 1.50 +1AK C21 C22 C23 120.118 1.50 +1AK C25 C22 C23 119.941 1.50 +1AK C22 C23 C24 119.906 1.50 +1AK C22 C23 H23 120.339 1.50 +1AK C24 C23 H23 119.755 1.50 +1AK C19 C24 C23 120.312 1.50 +1AK C19 C24 H24 119.924 1.50 +1AK C23 C24 H24 119.764 1.50 +1AK C22 C25 N26 180.000 3.00 +1AK C15 O27 C18 104.747 1.50 +1AK C09 C28 C29 119.556 1.50 +1AK C09 C28 N33 117.796 1.50 +1AK C29 C28 N33 122.648 1.53 +1AK C28 C29 C30 118.919 1.67 +1AK C28 C29 H29 120.770 2.66 +1AK C30 C29 H29 120.311 1.50 +1AK C29 C30 C31 119.338 1.50 +1AK C29 C30 H30 120.140 1.50 +1AK C31 C30 H30 120.522 1.50 +1AK C30 C31 S34 120.420 1.50 +1AK C30 C31 C32 118.848 1.50 +1AK S34 C31 C32 120.732 1.65 +1AK C31 C32 N33 122.617 1.50 +1AK C31 C32 H32 118.734 1.50 +1AK N33 C32 H32 118.649 1.50 +1AK C28 N33 C32 117.630 1.50 +1AK C31 S34 C37 104.537 1.50 +1AK C31 S34 O35 108.334 1.50 +1AK C31 S34 O36 108.334 1.50 +1AK C37 S34 O35 108.430 1.50 +1AK C37 S34 O36 108.430 1.50 +1AK O35 S34 O36 118.213 1.50 +1AK S34 C37 H37 109.290 1.50 +1AK S34 C37 H37A 109.290 1.50 +1AK S34 C37 H37B 109.290 1.50 +1AK H37 C37 H37A 109.616 2.70 +1AK H37 C37 H37B 109.616 2.70 +1AK H37A C37 H37B 109.616 2.70 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -249,43 +309,43 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1AK const_29 C13 C12 N11 N10 180.000 10.0 2 -1AK sp2_sp2_9 N08 C12 C13 C14 180.000 5.0 2 -1AK sp2_sp2_13 C12 C13 C14 C15 180.000 5.0 2 -1AK sp2_sp2_17 C13 C14 C15 O27 180.000 5.0 2 -1AK const_84 C14 C15 N16 N17 180.000 10.0 2 -1AK const_31 C14 C15 O27 C18 180.000 10.0 2 -1AK const_36 C15 N16 N17 C18 0.000 10.0 2 -1AK const_35 C19 C18 N17 N16 180.000 10.0 2 -1AK sp2_sp2_21 N17 C18 C19 C24 180.000 5.0 2 -1AK const_32 N17 C18 O27 C15 0.000 10.0 2 -1AK const_87 C18 C19 C20 C21 180.000 10.0 2 -1AK const_39 C18 C19 C24 C23 180.000 10.0 2 -1AK const_53 C19 C20 C21 C22 0.000 10.0 2 -1AK const_sp2_sp2_1 C06 C01 C02 C03 0.000 5.0 2 -1AK const_76 C02 C01 C06 CL1 180.000 10.0 2 -1AK const_50 C20 C21 C22 C25 180.000 10.0 2 -1AK const_47 C25 C22 C23 C24 180.000 10.0 2 -1AK other_tor_1 N26 C25 C22 C21 90.000 10.0 1 -1AK const_41 C22 C23 C24 C19 0.000 10.0 2 -1AK const_59 C09 C28 C29 C30 180.000 10.0 2 -1AK const_90 C09 C28 N33 C32 180.000 10.0 2 -1AK const_61 C28 C29 C30 C31 0.000 10.0 2 -1AK const_66 C29 C30 C31 S34 180.000 10.0 2 -1AK const_sp2_sp2_5 C01 C02 C03 C04 0.000 5.0 2 -1AK const_71 S34 C31 C32 N33 180.000 10.0 2 -1AK sp2_sp3_3 C30 C31 S34 C37 30.000 10.0 6 -1AK const_73 C31 C32 N33 C28 0.000 10.0 2 -1AK sp3_sp3_1 H37 C37 S34 O35 180.000 10.0 3 -1AK const_sp2_sp2_9 C02 C03 C04 C05 0.000 5.0 2 -1AK const_13 C03 C04 C05 C06 0.000 10.0 2 -1AK const_18 C04 C05 C06 CL1 180.000 10.0 2 -1AK sp2_sp2_1 C04 C05 N08 C09 180.000 5.0 2 -1AK const_82 C13 C12 N08 C05 0.000 10.0 2 -1AK const_24 C28 C09 N08 C05 0.000 10.0 2 -1AK sp2_sp2_5 N08 C09 C28 C29 180.000 5.0 2 -1AK const_25 N08 C09 N10 N11 0.000 10.0 2 -1AK const_27 C09 N10 N11 C12 0.000 10.0 2 +1AK const_0 C13 C12 N11 N10 180.000 0.0 1 +1AK sp2_sp2_1 N08 C12 C13 C14 180.000 5.0 2 +1AK sp2_sp2_2 C12 C13 C14 C15 180.000 5.0 2 +1AK sp2_sp2_3 C13 C14 C15 O27 180.000 5.0 2 +1AK const_1 C14 C15 N16 N17 180.000 0.0 1 +1AK const_2 C14 C15 O27 C18 180.000 0.0 1 +1AK const_3 C15 N16 N17 C18 0.000 0.0 1 +1AK const_4 C19 C18 N17 N16 180.000 0.0 1 +1AK sp2_sp2_4 N17 C18 C19 C24 180.000 5.0 2 +1AK const_5 N17 C18 O27 C15 0.000 0.0 1 +1AK const_6 C18 C19 C20 C21 180.000 0.0 1 +1AK const_7 C18 C19 C24 C23 180.000 0.0 1 +1AK const_8 C19 C20 C21 C22 0.000 0.0 1 +1AK const_9 C06 C01 C02 C03 0.000 0.0 1 +1AK const_10 C02 C01 C06 CL1 180.000 0.0 1 +1AK const_11 C20 C21 C22 C25 180.000 0.0 1 +1AK const_12 C25 C22 C23 C24 180.000 0.0 1 +1AK const_13 C22 C23 C24 C19 0.000 0.0 1 +1AK const_14 C09 C28 C29 C30 180.000 0.0 1 +1AK const_15 C09 C28 N33 C32 180.000 0.0 1 +1AK const_16 C28 C29 C30 C31 0.000 0.0 1 +1AK const_17 C29 C30 C31 S34 180.000 0.0 1 +1AK const_18 C01 C02 C03 C04 0.000 0.0 1 +1AK const_19 S34 C31 C32 N33 180.000 0.0 1 +1AK sp2_sp3_1 C30 C31 S34 C37 30.000 20.0 6 +1AK const_20 C31 C32 N33 C28 0.000 0.0 1 +1AK sp3_sp3_1 H37 C37 S34 O35 180.000 10.0 3 +1AK const_21 C02 C03 C04 C05 0.000 0.0 1 +1AK const_22 C03 C04 C05 C06 0.000 0.0 1 +1AK const_23 C04 C05 C06 CL1 180.000 0.0 1 +1AK sp2_sp2_5 C04 C05 N08 C09 180.000 5.0 2 +1AK const_24 C13 C12 N08 C05 0.000 0.0 1 +1AK const_25 C28 C09 N08 C05 0.000 0.0 1 +1AK sp2_sp2_6 N08 C09 C28 C29 180.000 5.0 2 +1AK const_26 N08 C09 N10 N11 0.000 0.0 1 +1AK const_27 C09 N10 N11 C12 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -294,89 +354,126 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1AK chir_1 S34 O35 O36 C31 both +1AK chir_1 S34 O35 O36 C31 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1AK plan-1 C05 0.020 -1AK plan-1 C09 0.020 -1AK plan-1 C12 0.020 -1AK plan-1 C13 0.020 -1AK plan-1 C28 0.020 -1AK plan-1 N08 0.020 -1AK plan-1 N10 0.020 -1AK plan-1 N11 0.020 -1AK plan-2 C14 0.020 -1AK plan-2 C15 0.020 -1AK plan-2 C18 0.020 -1AK plan-2 C19 0.020 -1AK plan-2 N16 0.020 -1AK plan-2 N17 0.020 -1AK plan-2 O27 0.020 -1AK plan-3 C18 0.020 -1AK plan-3 C19 0.020 -1AK plan-3 C20 0.020 -1AK plan-3 C21 0.020 -1AK plan-3 C22 0.020 -1AK plan-3 C23 0.020 -1AK plan-3 C24 0.020 -1AK plan-3 C25 0.020 -1AK plan-3 H20 0.020 -1AK plan-3 H21 0.020 -1AK plan-3 H23 0.020 -1AK plan-3 H24 0.020 -1AK plan-4 C01 0.020 -1AK plan-4 C02 0.020 -1AK plan-4 C03 0.020 -1AK plan-4 C04 0.020 -1AK plan-4 C05 0.020 -1AK plan-4 C06 0.020 -1AK plan-4 CL1 0.020 -1AK plan-4 H01 0.020 -1AK plan-4 H02 0.020 -1AK plan-4 H03 0.020 -1AK plan-4 H04 0.020 -1AK plan-4 N08 0.020 -1AK plan-5 C09 0.020 -1AK plan-5 C28 0.020 -1AK plan-5 C29 0.020 -1AK plan-5 C30 0.020 -1AK plan-5 C31 0.020 -1AK plan-5 C32 0.020 -1AK plan-5 H29 0.020 -1AK plan-5 H30 0.020 -1AK plan-5 H32 0.020 -1AK plan-5 N33 0.020 -1AK plan-5 S34 0.020 -1AK plan-6 C12 0.020 -1AK plan-6 C13 0.020 -1AK plan-6 C14 0.020 -1AK plan-6 H13 0.020 -1AK plan-7 C13 0.020 -1AK plan-7 C14 0.020 -1AK plan-7 C15 0.020 -1AK plan-7 H14 0.020 +1AK plan-1 C05 0.020 +1AK plan-1 C09 0.020 +1AK plan-1 C12 0.020 +1AK plan-1 C13 0.020 +1AK plan-1 C28 0.020 +1AK plan-1 N08 0.020 +1AK plan-1 N10 0.020 +1AK plan-1 N11 0.020 +1AK plan-2 C14 0.020 +1AK plan-2 C15 0.020 +1AK plan-2 C18 0.020 +1AK plan-2 C19 0.020 +1AK plan-2 N16 0.020 +1AK plan-2 N17 0.020 +1AK plan-2 O27 0.020 +1AK plan-3 C18 0.020 +1AK plan-3 C19 0.020 +1AK plan-3 C20 0.020 +1AK plan-3 C21 0.020 +1AK plan-3 C22 0.020 +1AK plan-3 C23 0.020 +1AK plan-3 C24 0.020 +1AK plan-3 C25 0.020 +1AK plan-3 H20 0.020 +1AK plan-3 H21 0.020 +1AK plan-3 H23 0.020 +1AK plan-3 H24 0.020 +1AK plan-4 C01 0.020 +1AK plan-4 C02 0.020 +1AK plan-4 C03 0.020 +1AK plan-4 C04 0.020 +1AK plan-4 C05 0.020 +1AK plan-4 C06 0.020 +1AK plan-4 CL1 0.020 +1AK plan-4 H01 0.020 +1AK plan-4 H02 0.020 +1AK plan-4 H03 0.020 +1AK plan-4 H04 0.020 +1AK plan-4 N08 0.020 +1AK plan-5 C09 0.020 +1AK plan-5 C28 0.020 +1AK plan-5 C29 0.020 +1AK plan-5 C30 0.020 +1AK plan-5 C31 0.020 +1AK plan-5 C32 0.020 +1AK plan-5 H29 0.020 +1AK plan-5 H30 0.020 +1AK plan-5 H32 0.020 +1AK plan-5 N33 0.020 +1AK plan-5 S34 0.020 +1AK plan-6 C12 0.020 +1AK plan-6 C13 0.020 +1AK plan-6 C14 0.020 +1AK plan-6 H13 0.020 +1AK plan-7 C13 0.020 +1AK plan-7 C14 0.020 +1AK plan-7 C15 0.020 +1AK plan-7 H14 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1AK ring-1 N08 YES +1AK ring-1 C09 YES +1AK ring-1 N10 YES +1AK ring-1 N11 YES +1AK ring-1 C12 YES +1AK ring-2 C15 YES +1AK ring-2 N16 YES +1AK ring-2 N17 YES +1AK ring-2 C18 YES +1AK ring-2 O27 YES +1AK ring-3 C19 YES +1AK ring-3 C20 YES +1AK ring-3 C21 YES +1AK ring-3 C22 YES +1AK ring-3 C23 YES +1AK ring-3 C24 YES +1AK ring-4 C01 YES +1AK ring-4 C02 YES +1AK ring-4 C03 YES +1AK ring-4 C04 YES +1AK ring-4 C05 YES +1AK ring-4 C06 YES +1AK ring-5 C28 YES +1AK ring-5 C29 YES +1AK ring-5 C30 YES +1AK ring-5 C31 YES +1AK ring-5 C32 YES +1AK ring-5 N33 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1AK SMILES ACDLabs 12.01 O=S(=O)(c1ccc(nc1)c3nnc(n3c2ccccc2Cl)\C=C\c4nnc(o4)c5ccc(C#N)cc5)C -1AK InChI InChI 1.03 InChI=1S/C25H16ClN7O3S/c1-37(34,35)18-10-11-20(28-15-18)24-31-29-22(33(24)21-5-3-2-4-19(21)26)12-13-23-30-32-25(36-23)17-8-6-16(14-27)7-9-17/h2-13,15H,1H3/b13-12+ -1AK InChIKey InChI 1.03 HIWVLHPKZNBSBE-OUKQBFOZSA-N -1AK SMILES_CANONICAL CACTVS 3.370 C[S](=O)(=O)c1ccc(nc1)c2nnc(\C=C\c3oc(nn3)c4ccc(cc4)C#N)n2c5ccccc5Cl -1AK SMILES CACTVS 3.370 C[S](=O)(=O)c1ccc(nc1)c2nnc(C=Cc3oc(nn3)c4ccc(cc4)C#N)n2c5ccccc5Cl -1AK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CS(=O)(=O)c1ccc(nc1)c2nnc(n2c3ccccc3Cl)/C=C/c4nnc(o4)c5ccc(cc5)C#N -1AK SMILES "OpenEye OEToolkits" 1.7.6 CS(=O)(=O)c1ccc(nc1)c2nnc(n2c3ccccc3Cl)C=Cc4nnc(o4)c5ccc(cc5)C#N +1AK SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(nc1)c3nnc(n3c2ccccc2Cl)\C=C\c4nnc(o4)c5ccc(C#N)cc5)C" +1AK InChI InChI 1.03 "InChI=1S/C25H16ClN7O3S/c1-37(34,35)18-10-11-20(28-15-18)24-31-29-22(33(24)21-5-3-2-4-19(21)26)12-13-23-30-32-25(36-23)17-8-6-16(14-27)7-9-17/h2-13,15H,1H3/b13-12+" +1AK InChIKey InChI 1.03 HIWVLHPKZNBSBE-OUKQBFOZSA-N +1AK SMILES_CANONICAL CACTVS 3.370 "C[S](=O)(=O)c1ccc(nc1)c2nnc(\C=C\c3oc(nn3)c4ccc(cc4)C#N)n2c5ccccc5Cl" +1AK SMILES CACTVS 3.370 "C[S](=O)(=O)c1ccc(nc1)c2nnc(C=Cc3oc(nn3)c4ccc(cc4)C#N)n2c5ccccc5Cl" +1AK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CS(=O)(=O)c1ccc(nc1)c2nnc(n2c3ccccc3Cl)/C=C/c4nnc(o4)c5ccc(cc5)C#N" +1AK SMILES "OpenEye OEToolkits" 1.7.6 "CS(=O)(=O)c1ccc(nc1)c2nnc(n2c3ccccc3Cl)C=Cc4nnc(o4)c5ccc(cc5)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1AK acedrg 243 "dictionary generator" -1AK acedrg_database 11 "data source" -1AK rdkit 2017.03.2 "Chemoinformatics tool" -1AK refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1AK acedrg 326 "dictionary generator" +1AK acedrg_database 12 "data source" +1AK rdkit 2023.03.3 "Chemoinformatics tool" +1AK servalcat 0.4.120 'optimization tool' diff --git a/1/1B1.cif b/1/1B1.cif index 1ea7b976c..347c73a03 100644 --- a/1/1B1.cif +++ b/1/1B1.cif @@ -7,122 +7,173 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1B1 1B1 (2R)-2-cyclopropyl-5-methyl-2-[3-(5-prop-1-yn-1-ylpyridin-3-yl)phenyl]-2H-imidazol-4-amine NON-POLYMER 45 25 . +1B1 1B1 "(2R)-2-cyclopropyl-5-methyl-2-[3-(5-prop-1-yn-1-ylpyridin-3-yl)phenyl]-2H-imidazol-4-amine" NON-POLYMER 45 25 . data_comp_1B1 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1B1 C1 C CT 0 5.653 2.508 -20.630 -1B1 N1 N NRD5 0 4.235 2.766 -20.382 -1B1 C2 C CR5 0 4.143 3.036 -19.117 -1B1 C4 C CH1 0 6.261 3.619 -21.474 -1B1 C5 C CR6 0 5.806 1.068 -21.120 -1B1 C6 C CR16 0 5.488 0.005 -20.271 -1B1 C7 C CR6 0 5.614 -1.327 -20.698 -1B1 C8 C CR16 0 6.060 -1.573 -21.996 -1B1 C9 C CR16 0 6.372 -0.527 -22.845 -1B1 C10 C CR16 0 6.244 0.786 -22.414 -1B1 N3 N NH2 0 2.967 3.340 -18.532 -1B1 C11 C CH3 0 5.661 3.202 -17.050 -1B1 C13 C CH2 0 5.529 4.314 -22.589 -1B1 C12 C CH2 0 5.874 5.067 -21.352 -1B1 C14 C CR6 0 5.280 -2.446 -19.783 -1B1 C15 C CR16 0 4.081 -2.460 -19.068 -1B1 C16 C CR6 0 3.787 -3.522 -18.213 -1B1 C17 C CR16 0 4.730 -4.548 -18.110 -1B1 C19 C CR16 0 6.135 -3.528 -19.592 -1B1 C21 C CSP 0 2.559 -3.558 -17.464 -1B1 N17 N NRD5 0 6.305 2.663 -19.329 -1B1 N5 N NRD6 0 5.887 -4.565 -18.780 -1B1 C18 C CR5 0 5.367 2.968 -18.497 -1B1 C22 C CSP 0 1.550 -3.499 -16.829 -1B1 C23 C CH3 0 0.348 -3.456 -15.997 -1B1 H4 H H 0 7.218 3.426 -21.624 -1B1 H6 H H 0 5.185 0.179 -19.387 -1B1 H8 H H 0 6.150 -2.464 -22.297 -1B1 H9 H H 0 6.673 -0.707 -23.723 -1B1 H10 H H 0 6.459 1.487 -23.005 -1B1 H31N H H 0 2.230 2.917 -18.777 -1B1 H32N H H 0 2.934 3.962 -17.905 -1B1 H111 H H 0 4.829 3.249 -16.552 -1B1 H112 H H 0 6.146 4.037 -16.949 -1B1 H113 H H 0 6.201 2.471 -16.708 -1B1 H131 H H 0 6.021 4.518 -23.404 -1B1 H132 H H 0 4.596 4.085 -22.744 -1B1 H121 H H 0 6.579 5.737 -21.403 -1B1 H122 H H 0 5.155 5.304 -20.742 -1B1 H15 H H 0 3.468 -1.751 -19.162 -1B1 H17 H H 0 4.539 -5.269 -17.534 -1B1 H19 H H 0 6.946 -3.534 -20.066 -1B1 H231 H H 0 0.594 -3.443 -15.058 -1B1 H232 H H 0 -0.202 -4.238 -16.169 -1B1 H233 H H 0 -0.167 -2.657 -16.200 +1B1 C1 C1 C CT 0 5.819 2.512 -19.720 +1B1 N1 N1 N N20 0 4.947 2.533 -18.543 +1B1 C2 C2 C CR5 0 5.489 3.382 -17.700 +1B1 C4 C4 C CH1 0 5.137 3.042 -20.980 +1B1 C5 C5 C CR6 0 6.385 1.111 -19.962 +1B1 C6 C6 C CR16 0 5.594 -0.023 -19.786 +1B1 C7 C7 C CR6 0 6.034 -1.337 -20.023 +1B1 C8 C8 C CR16 0 7.372 -1.469 -20.412 +1B1 C9 C9 C CR16 0 8.178 -0.361 -20.609 +1B1 C10 C10 C CR16 0 7.694 0.918 -20.386 +1B1 N3 N3 N NH2 0 4.895 3.568 -16.522 +1B1 C11 C11 C CH3 0 7.482 4.984 -17.571 +1B1 C13 C13 C CH2 0 3.706 2.756 -21.335 +1B1 C12 C12 C CH2 0 4.119 4.146 -21.005 +1B1 C14 C14 C CR6 0 5.149 -2.531 -19.790 +1B1 C15 C15 C CR16 0 3.753 -2.454 -19.827 +1B1 C16 C16 C CR6 0 2.951 -3.568 -19.594 +1B1 C17 C17 C CR16 0 3.587 -4.759 -19.277 +1B1 C19 C19 C CR16 0 5.653 -3.793 -19.438 +1B1 C21 C21 C CSP 0 1.519 -3.491 -19.657 +1B1 N17 N17 N N20 0 6.846 3.504 -19.396 +1B1 N5 N5 N N20 0 4.905 -4.881 -19.201 +1B1 C18 C18 C CR5 0 6.596 3.955 -18.202 +1B1 C22 C22 C CSP 0 0.328 -3.416 -19.686 +1B1 C23 C23 C CH3 0 -1.128 -3.316 -19.706 +1B1 H4 H4 H H 0 5.793 3.124 -21.715 +1B1 H6 H6 H H 0 4.697 0.103 -19.505 +1B1 H8 H8 H H 0 7.728 -2.325 -20.586 +1B1 H9 H9 H H 0 9.071 -0.478 -20.892 +1B1 H10 H10 H H 0 8.260 1.658 -20.521 +1B1 H31N H31N H H 0 4.164 3.132 -16.328 +1B1 H32N H32N H H 0 5.222 4.120 -15.935 +1B1 H111 H111 H H 0 7.440 4.900 -16.606 +1B1 H112 H112 H H 0 7.187 5.869 -17.831 +1B1 H113 H113 H H 0 8.396 4.849 -17.866 +1B1 H131 H131 H H 0 3.159 2.276 -20.687 +1B1 H132 H132 H H 0 3.496 2.550 -22.263 +1B1 H121 H121 H H 0 4.162 4.794 -21.731 +1B1 H122 H122 H H 0 3.826 4.520 -20.155 +1B1 H15 H15 H H 0 3.338 -1.640 -20.055 +1B1 H17 H17 H H 0 3.056 -5.521 -19.109 +1B1 H19 H19 H H 0 6.587 -3.900 -19.380 +1B1 H231 H231 H H 0 -1.513 -4.127 -20.076 +1B1 H232 H232 H H 0 -1.404 -2.561 -20.251 +1B1 H233 H233 H H 0 -1.466 -3.192 -18.804 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1B1 C1 C[5](C[6a]C[6a]2)(C[3]C[3]2H)(N[5]C[5])2{1|C<4>,1|N<3>,2|C<3>,6|H<1>} +1B1 N1 N[5](C[5]C[6a]C[3]N[5])(C[5]C[5]N){1|H<1>,2|C<3>,3|C<4>} +1B1 C2 C[5](C[5]N[5]C)(N[5]C[5])(NHH){1|C<3>,1|C<4>} +1B1 C4 C[3](C[5]C[6a]N[5]2)(C[3]C[3]HH)2(H){4|C<3>} +1B1 C5 C[6a](C[5]C[3]N[5]2)(C[6a]C[6a]H)2{2|C<4>,2|H<1>,4|C<3>} +1B1 C6 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]2)(H){1|C<4>,2|H<1>,2|N<2>,3|C<3>} +1B1 C7 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<4>,1|N<2>,2|C<3>,3|H<1>} +1B1 C8 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +1B1 C9 C[6a](C[6a]C[6a]H)2(H){1|C<4>,2|C<3>} +1B1 C10 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,2|H<1>,2|N<2>} +1B1 N3 N(C[5]C[5]N[5])(H)2 +1B1 C11 C(C[5]C[5]N[5])(H)3 +1B1 C13 C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,2|N<2>} +1B1 C12 C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,2|N<2>} +1B1 C14 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]H){1|C<2>,2|H<1>,3|C<3>} +1B1 C15 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|H<1>} +1B1 C16 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CC){2|C<3>} +1B1 C17 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +1B1 C19 C[6a](C[6a]C[6a]2)(N[6a]C[6a])(H){2|H<1>,3|C<3>} +1B1 C21 C(C[6a]C[6a]2)(CC) +1B1 N17 N[5](C[5]C[6a]C[3]N[5])(C[5]C[5]C){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +1B1 N5 N[6a](C[6a]C[6a]H)2{1|C<2>,2|C<3>} +1B1 C18 C[5](C[5]N[5]N)(N[5]C[5])(CH3){1|C<3>,1|C<4>} +1B1 C22 C(CC[6a])(CH3) +1B1 C23 C(CC)(H)3 +1B1 H4 H(C[3]C[3]2C[5]) +1B1 H6 H(C[6a]C[6a]2) +1B1 H8 H(C[6a]C[6a]2) +1B1 H9 H(C[6a]C[6a]2) +1B1 H10 H(C[6a]C[6a]2) +1B1 H31N H(NC[5]H) +1B1 H32N H(NC[5]H) +1B1 H111 H(CC[5]HH) +1B1 H112 H(CC[5]HH) +1B1 H113 H(CC[5]HH) +1B1 H131 H(C[3]C[3]2H) +1B1 H132 H(C[3]C[3]2H) +1B1 H121 H(C[3]C[3]2H) +1B1 H122 H(C[3]C[3]2H) +1B1 H15 H(C[6a]C[6a]2) +1B1 H17 H(C[6a]C[6a]N[6a]) +1B1 H19 H(C[6a]C[6a]N[6a]) +1B1 H231 H(CCHH) +1B1 H232 H(CCHH) +1B1 H233 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1B1 C1 N1 SINGLE n 1.466 0.0116 1.466 0.0116 -1B1 C1 C4 SINGLE n 1.513 0.0160 1.513 0.0160 -1B1 C1 C5 SINGLE n 1.521 0.0114 1.521 0.0114 -1B1 C1 N17 SINGLE n 1.466 0.0116 1.466 0.0116 -1B1 N1 C2 DOUBLE n 1.294 0.0200 1.294 0.0200 -1B1 C2 N3 SINGLE n 1.348 0.0200 1.348 0.0200 -1B1 C2 C18 SINGLE n 1.370 0.0100 1.370 0.0100 -1B1 C4 C12 SINGLE n 1.503 0.0100 1.503 0.0100 -1B1 C4 C13 SINGLE n 1.503 0.0100 1.503 0.0100 -1B1 C5 C6 DOUBLE y 1.389 0.0100 1.389 0.0100 -1B1 C5 C10 SINGLE y 1.388 0.0100 1.388 0.0100 -1B1 C6 C7 SINGLE y 1.399 0.0100 1.399 0.0100 -1B1 C7 C8 DOUBLE y 1.392 0.0100 1.392 0.0100 -1B1 C7 C14 SINGLE n 1.483 0.0100 1.483 0.0100 -1B1 C8 C9 SINGLE y 1.379 0.0184 1.379 0.0184 -1B1 C9 C10 DOUBLE y 1.386 0.0100 1.386 0.0100 -1B1 C11 C18 SINGLE n 1.494 0.0100 1.494 0.0100 -1B1 C13 C12 SINGLE n 1.489 0.0102 1.489 0.0102 -1B1 C14 C15 DOUBLE y 1.391 0.0108 1.391 0.0108 -1B1 C14 C19 SINGLE y 1.389 0.0100 1.389 0.0100 -1B1 C15 C16 SINGLE y 1.390 0.0116 1.390 0.0116 -1B1 C16 C17 DOUBLE y 1.394 0.0100 1.394 0.0100 -1B1 C16 C21 SINGLE n 1.439 0.0100 1.439 0.0100 -1B1 C17 N5 SINGLE y 1.333 0.0100 1.333 0.0100 -1B1 C19 N5 DOUBLE y 1.336 0.0100 1.336 0.0100 -1B1 C21 C22 TRIPLE n 1.192 0.0100 1.192 0.0100 -1B1 C22 C23 SINGLE n 1.461 0.0100 1.461 0.0100 -1B1 N17 C18 DOUBLE n 1.287 0.0158 1.287 0.0158 -1B1 C4 H4 SINGLE n 1.089 0.0100 0.987 0.0171 -1B1 C6 H6 SINGLE n 1.082 0.0130 0.951 0.0159 -1B1 C8 H8 SINGLE n 1.082 0.0130 0.945 0.0170 -1B1 C9 H9 SINGLE n 1.082 0.0130 0.945 0.0184 -1B1 C10 H10 SINGLE n 1.082 0.0130 0.943 0.0164 -1B1 N3 H31N SINGLE n 1.016 0.0100 0.884 0.0200 -1B1 N3 H32N SINGLE n 1.016 0.0100 0.884 0.0200 -1B1 C11 H111 SINGLE n 1.089 0.0100 0.971 0.0114 -1B1 C11 H112 SINGLE n 1.089 0.0100 0.971 0.0114 -1B1 C11 H113 SINGLE n 1.089 0.0100 0.971 0.0114 -1B1 C13 H131 SINGLE n 1.089 0.0100 0.973 0.0113 -1B1 C13 H132 SINGLE n 1.089 0.0100 0.973 0.0113 -1B1 C12 H121 SINGLE n 1.089 0.0100 0.973 0.0113 -1B1 C12 H122 SINGLE n 1.089 0.0100 0.973 0.0113 -1B1 C15 H15 SINGLE n 1.082 0.0130 0.942 0.0131 -1B1 C17 H17 SINGLE n 1.082 0.0130 0.943 0.0200 -1B1 C19 H19 SINGLE n 1.082 0.0130 0.939 0.0102 -1B1 C23 H231 SINGLE n 1.089 0.0100 0.971 0.0200 -1B1 C23 H232 SINGLE n 1.089 0.0100 0.971 0.0200 -1B1 C23 H233 SINGLE n 1.089 0.0100 0.971 0.0200 +1B1 C1 N1 SINGLE n 1.466 0.0116 1.466 0.0116 +1B1 C1 C4 SINGLE n 1.509 0.0146 1.509 0.0146 +1B1 C1 C5 SINGLE n 1.520 0.0100 1.520 0.0100 +1B1 C1 N17 SINGLE n 1.466 0.0116 1.466 0.0116 +1B1 N1 C2 DOUBLE n 1.301 0.0200 1.301 0.0200 +1B1 C2 N3 SINGLE n 1.321 0.0167 1.321 0.0167 +1B1 C2 C18 SINGLE n 1.335 0.0100 1.335 0.0100 +1B1 C4 C12 SINGLE n 1.499 0.0108 1.499 0.0108 +1B1 C4 C13 SINGLE n 1.499 0.0108 1.499 0.0108 +1B1 C5 C6 DOUBLE y 1.389 0.0100 1.389 0.0100 +1B1 C5 C10 SINGLE y 1.387 0.0100 1.387 0.0100 +1B1 C6 C7 SINGLE y 1.399 0.0100 1.399 0.0100 +1B1 C7 C8 DOUBLE y 1.393 0.0106 1.393 0.0106 +1B1 C7 C14 SINGLE n 1.487 0.0100 1.487 0.0100 +1B1 C8 C9 SINGLE y 1.384 0.0100 1.384 0.0100 +1B1 C9 C10 DOUBLE y 1.387 0.0101 1.387 0.0101 +1B1 C11 C18 SINGLE n 1.493 0.0142 1.493 0.0142 +1B1 C13 C12 SINGLE n 1.488 0.0109 1.488 0.0109 +1B1 C14 C15 DOUBLE y 1.392 0.0100 1.392 0.0100 +1B1 C14 C19 SINGLE y 1.391 0.0124 1.391 0.0124 +1B1 C15 C16 SINGLE y 1.393 0.0100 1.393 0.0100 +1B1 C16 C17 DOUBLE y 1.393 0.0147 1.393 0.0147 +1B1 C16 C21 SINGLE n 1.436 0.0100 1.436 0.0100 +1B1 C17 N5 SINGLE y 1.332 0.0176 1.332 0.0176 +1B1 C19 N5 DOUBLE y 1.340 0.0144 1.340 0.0144 +1B1 C21 C22 TRIPLE n 1.193 0.0100 1.193 0.0100 +1B1 C22 C23 SINGLE n 1.460 0.0100 1.460 0.0100 +1B1 N17 C18 DOUBLE n 1.287 0.0200 1.287 0.0200 +1B1 C4 H4 SINGLE n 1.092 0.0100 0.989 0.0171 +1B1 C6 H6 SINGLE n 1.085 0.0150 0.951 0.0141 +1B1 C8 H8 SINGLE n 1.085 0.0150 0.945 0.0176 +1B1 C9 H9 SINGLE n 1.085 0.0150 0.945 0.0197 +1B1 C10 H10 SINGLE n 1.085 0.0150 0.942 0.0158 +1B1 N3 H31N SINGLE n 1.013 0.0120 0.871 0.0200 +1B1 N3 H32N SINGLE n 1.013 0.0120 0.871 0.0200 +1B1 C11 H111 SINGLE n 1.092 0.0100 0.969 0.0149 +1B1 C11 H112 SINGLE n 1.092 0.0100 0.969 0.0149 +1B1 C11 H113 SINGLE n 1.092 0.0100 0.969 0.0149 +1B1 C13 H131 SINGLE n 1.092 0.0100 0.974 0.0110 +1B1 C13 H132 SINGLE n 1.092 0.0100 0.974 0.0110 +1B1 C12 H121 SINGLE n 1.092 0.0100 0.974 0.0110 +1B1 C12 H122 SINGLE n 1.092 0.0100 0.974 0.0110 +1B1 C15 H15 SINGLE n 1.085 0.0150 0.942 0.0100 +1B1 C17 H17 SINGLE n 1.085 0.0150 0.944 0.0200 +1B1 C19 H19 SINGLE n 1.085 0.0150 0.943 0.0100 +1B1 C23 H231 SINGLE n 1.092 0.0100 0.971 0.0200 +1B1 C23 H232 SINGLE n 1.092 0.0100 0.971 0.0200 +1B1 C23 H233 SINGLE n 1.092 0.0100 0.971 0.0200 loop_ _chem_comp_angle.comp_id @@ -131,89 +182,89 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1B1 N1 C1 C4 109.471 3.00 -1B1 N1 C1 C5 110.227 2.19 -1B1 N1 C1 N17 108.072 1.50 -1B1 C4 C1 C5 115.156 2.97 -1B1 C4 C1 N17 109.471 3.00 -1B1 C5 C1 N17 110.227 2.19 -1B1 C1 N1 C2 107.937 1.96 -1B1 N1 C2 N3 122.248 2.18 -1B1 N1 C2 C18 111.716 3.00 -1B1 N3 C2 C18 126.036 3.00 -1B1 C1 C4 C12 122.879 2.76 -1B1 C1 C4 C13 122.879 2.76 -1B1 C1 C4 H4 113.063 3.00 -1B1 C12 C4 C13 59.396 1.50 -1B1 C12 C4 H4 119.094 3.00 -1B1 C13 C4 H4 119.094 3.00 -1B1 C1 C5 C6 120.455 1.50 -1B1 C1 C5 C10 120.455 1.50 -1B1 C6 C5 C10 119.090 1.50 -1B1 C5 C6 C7 120.112 1.53 -1B1 C5 C6 H6 120.202 1.50 -1B1 C7 C6 H6 119.686 1.50 -1B1 C6 C7 C8 118.145 1.50 -1B1 C6 C7 C14 120.684 1.52 -1B1 C8 C7 C14 121.171 1.50 -1B1 C7 C8 C9 121.074 1.50 -1B1 C7 C8 H8 119.384 1.50 -1B1 C9 C8 H8 119.542 1.50 -1B1 C8 C9 C10 120.745 1.50 -1B1 C8 C9 H9 119.659 1.50 -1B1 C10 C9 H9 119.596 1.50 -1B1 C5 C10 C9 120.833 1.50 -1B1 C5 C10 H10 119.502 1.50 -1B1 C9 C10 H10 119.665 1.50 -1B1 C2 N3 H31N 119.942 2.47 -1B1 C2 N3 H32N 119.942 2.47 -1B1 H31N N3 H32N 120.116 1.50 -1B1 C18 C11 H111 109.485 1.50 -1B1 C18 C11 H112 109.485 1.50 -1B1 C18 C11 H113 109.485 1.50 -1B1 H111 C11 H112 109.427 1.50 -1B1 H111 C11 H113 109.427 1.50 -1B1 H112 C11 H113 109.427 1.50 -1B1 C4 C13 C12 60.332 1.50 -1B1 C4 C13 H131 118.143 1.50 -1B1 C4 C13 H132 118.143 1.50 -1B1 C12 C13 H131 118.191 1.50 -1B1 C12 C13 H132 118.191 1.50 -1B1 H131 C13 H132 113.567 2.32 -1B1 C4 C12 C13 60.332 1.50 -1B1 C4 C12 H121 118.143 1.50 -1B1 C4 C12 H122 118.143 1.50 -1B1 C13 C12 H121 118.191 1.50 -1B1 C13 C12 H122 118.191 1.50 -1B1 H121 C12 H122 113.567 2.32 -1B1 C7 C14 C15 121.055 1.53 -1B1 C7 C14 C19 122.239 1.50 -1B1 C15 C14 C19 116.705 1.50 -1B1 C14 C15 C16 120.039 1.50 -1B1 C14 C15 H15 120.091 1.50 -1B1 C16 C15 H15 119.870 1.50 -1B1 C15 C16 C17 117.732 1.50 -1B1 C15 C16 C21 121.080 1.50 -1B1 C17 C16 C21 121.187 1.50 -1B1 C16 C17 N5 123.994 1.50 -1B1 C16 C17 H17 117.934 1.50 -1B1 N5 C17 H17 118.072 1.50 -1B1 C14 C19 N5 124.764 1.50 -1B1 C14 C19 H19 117.741 1.50 -1B1 N5 C19 H19 117.495 1.50 -1B1 C16 C21 C22 177.148 2.11 -1B1 C1 N17 C18 107.937 1.96 -1B1 C17 N5 C19 116.765 1.50 -1B1 C2 C18 C11 127.036 1.93 -1B1 C2 C18 N17 111.425 3.00 -1B1 C11 C18 N17 121.539 3.00 -1B1 C21 C22 C23 180.000 3.00 -1B1 C22 C23 H231 110.050 1.66 -1B1 C22 C23 H232 110.050 1.66 -1B1 C22 C23 H233 110.050 1.66 -1B1 H231 C23 H232 109.163 2.69 -1B1 H231 C23 H233 109.163 2.69 -1B1 H232 C23 H233 109.163 2.69 +1B1 N1 C1 C4 109.471 3.00 +1B1 N1 C1 C5 110.639 3.00 +1B1 N1 C1 N17 107.967 1.50 +1B1 C4 C1 C5 114.807 3.00 +1B1 C4 C1 N17 109.471 3.00 +1B1 C5 C1 N17 110.639 3.00 +1B1 C1 N1 C2 108.128 3.00 +1B1 N1 C2 N3 122.356 3.00 +1B1 N1 C2 C18 110.298 3.00 +1B1 N3 C2 C18 127.346 3.00 +1B1 C1 C4 C12 122.310 3.00 +1B1 C1 C4 C13 122.310 3.00 +1B1 C1 C4 H4 113.275 3.00 +1B1 C12 C4 C13 59.406 1.50 +1B1 C12 C4 H4 118.306 3.00 +1B1 C13 C4 H4 118.306 3.00 +1B1 C1 C5 C6 120.729 1.50 +1B1 C1 C5 C10 120.729 1.50 +1B1 C6 C5 C10 118.542 1.50 +1B1 C5 C6 C7 122.578 2.32 +1B1 C5 C6 H6 118.977 1.50 +1B1 C7 C6 H6 118.445 1.50 +1B1 C6 C7 C8 117.687 1.50 +1B1 C6 C7 C14 120.906 2.79 +1B1 C8 C7 C14 121.407 1.50 +1B1 C7 C8 C9 120.544 1.50 +1B1 C7 C8 H8 119.654 1.50 +1B1 C9 C8 H8 119.802 1.50 +1B1 C8 C9 C10 120.300 1.50 +1B1 C8 C9 H9 119.877 1.50 +1B1 C10 C9 H9 119.827 1.50 +1B1 C5 C10 C9 120.344 1.50 +1B1 C5 C10 H10 119.748 1.50 +1B1 C9 C10 H10 119.907 1.50 +1B1 C2 N3 H31N 119.868 2.79 +1B1 C2 N3 H32N 119.868 2.79 +1B1 H31N N3 H32N 120.263 3.00 +1B1 C18 C11 H111 109.557 1.50 +1B1 C18 C11 H112 109.557 1.50 +1B1 C18 C11 H113 109.557 1.50 +1B1 H111 C11 H112 109.379 1.50 +1B1 H111 C11 H113 109.379 1.50 +1B1 H112 C11 H113 109.379 1.50 +1B1 C4 C13 C12 60.285 1.50 +1B1 C4 C13 H131 118.106 1.50 +1B1 C4 C13 H132 118.106 1.50 +1B1 C12 C13 H131 117.959 1.50 +1B1 C12 C13 H132 117.959 1.50 +1B1 H131 C13 H132 114.045 3.00 +1B1 C4 C12 C13 60.285 1.50 +1B1 C4 C12 H121 118.106 1.50 +1B1 C4 C12 H122 118.106 1.50 +1B1 C13 C12 H121 117.959 1.50 +1B1 C13 C12 H122 117.959 1.50 +1B1 H121 C12 H122 114.045 3.00 +1B1 C7 C14 C15 121.939 1.50 +1B1 C7 C14 C19 121.856 1.50 +1B1 C15 C14 C19 116.205 1.50 +1B1 C14 C15 C16 121.099 1.50 +1B1 C14 C15 H15 119.339 1.50 +1B1 C16 C15 H15 119.562 1.50 +1B1 C15 C16 C17 117.567 1.50 +1B1 C15 C16 C21 121.629 1.67 +1B1 C17 C16 C21 120.805 1.67 +1B1 C16 C17 N5 123.652 1.50 +1B1 C16 C17 H17 118.220 1.50 +1B1 N5 C17 H17 118.129 1.50 +1B1 C14 C19 N5 124.201 1.50 +1B1 C14 C19 H19 117.995 1.50 +1B1 N5 C19 H19 117.804 1.50 +1B1 C16 C21 C22 180.000 3.00 +1B1 C1 N17 C18 108.128 3.00 +1B1 C17 N5 C19 117.277 2.04 +1B1 C2 C18 C11 128.271 3.00 +1B1 C2 C18 N17 109.183 3.00 +1B1 C11 C18 N17 122.546 1.50 +1B1 C21 C22 C23 180.000 3.00 +1B1 C22 C23 H231 110.131 2.00 +1B1 C22 C23 H232 110.131 2.00 +1B1 C22 C23 H233 110.131 2.00 +1B1 H231 C23 H232 108.952 3.00 +1B1 H231 C23 H233 108.952 3.00 +1B1 H232 C23 H233 108.952 3.00 loop_ _chem_comp_tor.comp_id @@ -225,33 +276,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1B1 sp2_sp3_2 C2 N1 C1 C4 120.000 10.0 6 -1B1 sp2_sp3_12 C18 N17 C1 C5 -120.000 10.0 6 -1B1 sp3_sp3_22 C5 C1 C4 C13 60.000 10.0 3 -1B1 sp2_sp3_6 C6 C5 C1 N17 30.000 10.0 6 -1B1 sp2_sp3_16 N17 C18 C11 H111 -30.000 10.0 6 -1B1 const_25 C14 C15 C16 C17 0.000 10.0 2 -1B1 other_tor_2 C22 C21 C16 C17 -90.000 10.0 1 -1B1 const_28 H15 C15 C16 C21 0.000 10.0 2 -1B1 const_33 C16 C17 N5 C19 0.000 10.0 2 -1B1 sp3_sp3_37 C21 C22 C23 H231 180.000 10.0 3 -1B1 const_35 C14 C19 N5 C17 0.000 10.0 2 -1B1 sp2_sp3_1 C2 N1 C1 N17 0.000 10.0 6 -1B1 sp3_sp3_39 C21 C22 C23 H233 60.000 10.0 3 -1B1 sp2_sp2_4 N17 C18 C2 N3 180.000 5.0 2 -1B1 sp3_sp3_20 N1 C1 C4 C12 -60.000 10.0 3 -1B1 sp3_sp3_37 C21 C22 C23 H231 180.000 10.0 3 -1B1 sp3_sp3_29 C12 C13 C4 C1 -60.000 10.0 3 -1B1 sp2_sp2_8 C11 C18 N17 C1 180.000 5.0 2 -1B1 sp3_sp3_32 H131 C13 C4 C1 180.000 10.0 3 -1B1 sp3_sp3_1 C13 C12 C4 C1 60.000 10.0 3 -1B1 const_sp2_sp2_3 C1 C5 C6 C7 180.000 5.0 2 -1B1 sp2_sp2_13 C15 C14 C7 C6 180.000 5.0 2 -1B1 const_sp2_sp2_5 C5 C6 C7 C8 0.000 5.0 2 -1B1 sp2_sp2_16 C19 C14 C7 C8 180.000 5.0 2 -1B1 const_sp2_sp2_9 C6 C7 C8 C9 0.000 5.0 2 -1B1 const_13 C7 C8 C9 C10 0.000 10.0 2 -1B1 const_17 C5 C10 C9 C8 0.000 10.0 2 +1B1 sp2_sp3_1 C2 N1 C1 C4 120.000 20.0 6 +1B1 sp2_sp3_2 C18 N17 C1 N1 0.000 20.0 6 +1B1 sp3_sp3_1 N1 C1 C4 C12 -60.000 10.0 3 +1B1 sp2_sp3_3 C6 C5 C1 N1 150.000 20.0 6 +1B1 sp2_sp3_4 C2 C18 C11 H112 -90.000 20.0 6 +1B1 const_0 C7 C14 C15 C16 180.000 0.0 1 +1B1 const_1 C7 C14 C19 H19 0.000 0.0 1 +1B1 const_2 C14 C15 C16 C21 180.000 0.0 1 +1B1 const_3 C21 C16 C17 N5 180.000 0.0 1 +1B1 const_4 C16 C17 N5 C19 0.000 0.0 1 +1B1 const_5 C14 C19 N5 C17 0.000 0.0 1 +1B1 sp2_sp2_1 N3 C2 N1 C1 180.000 5.0 1 +1B1 sp2_sp2_2 C11 C18 N17 C1 180.000 5.0 1 +1B1 sp2_sp2_3 N1 C2 N3 H31N 0.000 5.0 2 +1B1 sp2_sp2_4 C11 C18 C2 N3 0.000 5.0 1 +1B1 sp3_sp3_2 C12 C13 C4 H4 60.000 10.0 3 +1B1 sp3_sp3_3 C13 C12 C4 C1 60.000 10.0 3 +1B1 const_6 C1 C5 C6 C7 180.000 0.0 1 +1B1 const_7 H10 C10 C5 C6 180.000 0.0 1 +1B1 const_8 C5 C6 C7 C8 0.000 0.0 1 +1B1 sp2_sp2_5 C15 C14 C7 C8 0.000 5.0 2 +1B1 const_9 C6 C7 C8 C9 0.000 0.0 1 +1B1 const_10 C7 C8 C9 C10 0.000 0.0 1 +1B1 const_11 C5 C10 C9 C8 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -261,7 +309,7 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1B1 chir_1 C1 N1 N17 C5 negative +1B1 chir_1 C1 N1 N17 C5 negative 1B1 chir_2 C4 C1 C12 C13 both loop_ @@ -269,41 +317,67 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1B1 plan-1 C14 0.020 -1B1 plan-1 C15 0.020 -1B1 plan-1 C16 0.020 -1B1 plan-1 C17 0.020 -1B1 plan-1 C19 0.020 -1B1 plan-1 C21 0.020 -1B1 plan-1 C7 0.020 -1B1 plan-1 H15 0.020 -1B1 plan-1 H17 0.020 -1B1 plan-1 H19 0.020 -1B1 plan-1 N5 0.020 -1B1 plan-2 C1 0.020 -1B1 plan-2 C10 0.020 -1B1 plan-2 C14 0.020 -1B1 plan-2 C5 0.020 -1B1 plan-2 C6 0.020 -1B1 plan-2 C7 0.020 -1B1 plan-2 C8 0.020 -1B1 plan-2 C9 0.020 -1B1 plan-2 H10 0.020 -1B1 plan-2 H6 0.020 -1B1 plan-2 H8 0.020 -1B1 plan-2 H9 0.020 -1B1 plan-3 C18 0.020 -1B1 plan-3 C2 0.020 -1B1 plan-3 N1 0.020 -1B1 plan-3 N3 0.020 -1B1 plan-4 C2 0.020 +1B1 plan-1 C14 0.020 +1B1 plan-1 C15 0.020 +1B1 plan-1 C16 0.020 +1B1 plan-1 C17 0.020 +1B1 plan-1 C19 0.020 +1B1 plan-1 C21 0.020 +1B1 plan-1 C7 0.020 +1B1 plan-1 H15 0.020 +1B1 plan-1 H17 0.020 +1B1 plan-1 H19 0.020 +1B1 plan-1 N5 0.020 +1B1 plan-2 C1 0.020 +1B1 plan-2 C10 0.020 +1B1 plan-2 C14 0.020 +1B1 plan-2 C5 0.020 +1B1 plan-2 C6 0.020 +1B1 plan-2 C7 0.020 +1B1 plan-2 C8 0.020 +1B1 plan-2 C9 0.020 +1B1 plan-2 H10 0.020 +1B1 plan-2 H6 0.020 +1B1 plan-2 H8 0.020 +1B1 plan-2 H9 0.020 +1B1 plan-3 C18 0.020 +1B1 plan-3 C2 0.020 +1B1 plan-3 N1 0.020 +1B1 plan-3 N3 0.020 +1B1 plan-4 C2 0.020 1B1 plan-4 H31N 0.020 1B1 plan-4 H32N 0.020 -1B1 plan-4 N3 0.020 -1B1 plan-5 C11 0.020 -1B1 plan-5 C18 0.020 -1B1 plan-5 C2 0.020 -1B1 plan-5 N17 0.020 +1B1 plan-4 N3 0.020 +1B1 plan-5 C11 0.020 +1B1 plan-5 C18 0.020 +1B1 plan-5 C2 0.020 +1B1 plan-5 N17 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1B1 ring-1 C1 NO +1B1 ring-1 N1 NO +1B1 ring-1 C2 NO +1B1 ring-1 N17 NO +1B1 ring-1 C18 NO +1B1 ring-2 C4 NO +1B1 ring-2 C13 NO +1B1 ring-2 C12 NO +1B1 ring-3 C14 YES +1B1 ring-3 C15 YES +1B1 ring-3 C16 YES +1B1 ring-3 C17 YES +1B1 ring-3 C19 YES +1B1 ring-3 N5 YES +1B1 ring-4 C5 YES +1B1 ring-4 C6 YES +1B1 ring-4 C7 YES +1B1 ring-4 C8 YES +1B1 ring-4 C9 YES +1B1 ring-4 C10 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -311,20 +385,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1B1 SMILES ACDLabs 12.01 N1=C(C(=NC1(c3cccc(c2cc(C#CC)cnc2)c3)C4CC4)N)C -1B1 InChI InChI 1.03 InChI=1S/C21H20N4/c1-3-5-15-10-17(13-23-12-15)16-6-4-7-19(11-16)21(18-8-9-18)24-14(2)20(22)25-21/h4,6-7,10-13,18H,8-9H2,1-2H3,(H2,22,25)/t21-/m1/s1 -1B1 InChIKey InChI 1.03 TWHSRVVFCICXII-OAQYLSRUSA-N -1B1 SMILES_CANONICAL CACTVS 3.385 CC#Cc1cncc(c1)c2cccc(c2)[C@@]3(N=C(C)C(=N3)N)C4CC4 -1B1 SMILES CACTVS 3.385 CC#Cc1cncc(c1)c2cccc(c2)[C]3(N=C(C)C(=N3)N)C4CC4 -1B1 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 CC#Cc1cc(cnc1)c2cccc(c2)[C@@]3(N=C(C(=N3)N)C)C4CC4 -1B1 SMILES "OpenEye OEToolkits" 1.9.2 CC#Cc1cc(cnc1)c2cccc(c2)C3(N=C(C(=N3)N)C)C4CC4 +1B1 SMILES ACDLabs 12.01 "N1=C(C(=NC1(c3cccc(c2cc(C#CC)cnc2)c3)C4CC4)N)C" +1B1 InChI InChI 1.03 "InChI=1S/C21H20N4/c1-3-5-15-10-17(13-23-12-15)16-6-4-7-19(11-16)21(18-8-9-18)24-14(2)20(22)25-21/h4,6-7,10-13,18H,8-9H2,1-2H3,(H2,22,25)/t21-/m1/s1" +1B1 InChIKey InChI 1.03 TWHSRVVFCICXII-OAQYLSRUSA-N +1B1 SMILES_CANONICAL CACTVS 3.385 "CC#Cc1cncc(c1)c2cccc(c2)[C@@]3(N=C(C)C(=N3)N)C4CC4" +1B1 SMILES CACTVS 3.385 "CC#Cc1cncc(c1)c2cccc(c2)[C]3(N=C(C)C(=N3)N)C4CC4" +1B1 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC#Cc1cc(cnc1)c2cccc(c2)[C@@]3(N=C(C(=N3)N)C)C4CC4" +1B1 SMILES "OpenEye OEToolkits" 1.9.2 "CC#Cc1cc(cnc1)c2cccc(c2)C3(N=C(C(=N3)N)C)C4CC4" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1B1 acedrg 243 "dictionary generator" -1B1 acedrg_database 11 "data source" -1B1 rdkit 2017.03.2 "Chemoinformatics tool" -1B1 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1B1 acedrg 326 "dictionary generator" +1B1 acedrg_database 12 "data source" +1B1 rdkit 2023.03.3 "Chemoinformatics tool" +1B1 servalcat 0.4.120 'optimization tool' diff --git a/1/1BB.cif b/1/1BB.cif index c2e5b3293..ff4a41a35 100644 --- a/1/1BB.cif +++ b/1/1BB.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,138 +7,198 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1BB 1BB 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-4-oxo-1,4-dihydropyrimidine-5-carbonitrile NON-POLYMER 53 31 . -# +1BB 1BB "2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-4-oxo-1,4-dihydropyrimidine-5-carbonitrile" NON-POLYMER 53 31 . + data_comp_1BB -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1BB CL1 CL CL 0 7.524 -11.343 5.977 -1BB C1 C CR6 0 8.466 -12.689 6.552 -1BB C2 C CR16 0 9.763 -12.472 6.989 -1BB C3 C CR66 0 10.531 -13.539 7.452 -1BB C4 C CR66 0 9.972 -14.827 7.465 -1BB C5 C CR16 0 8.643 -15.018 7.016 -1BB C6 C CR16 0 7.901 -13.955 6.562 -1BB C9 C CH2 0 11.942 -13.323 7.933 -1BB C10 C CT 0 12.303 -14.270 9.075 -1BB N11 N NRD6 0 11.925 -15.648 8.717 -1BB C12 C CR6 0 10.829 -15.909 7.967 -1BB N13 N NH1 0 10.550 -17.194 7.658 -1BB C14 C CH1 0 10.806 -18.343 8.518 -1BB C15 C CH2 0 9.553 -18.732 9.338 -1BB C27 C CH3 0 13.814 -14.240 9.293 -1BB C28 C CH3 0 11.560 -13.885 10.354 -1BB C7 C CR6 0 11.374 -19.488 7.708 -1BB N8 N NR6 0 12.553 -19.295 7.058 -1BB C11 C CR16 0 13.133 -20.278 6.300 -1BB C13 C CR6 0 12.474 -21.504 6.203 -1BB C19 C CR6 0 11.256 -21.650 6.891 -1BB N24 N NRD6 0 10.728 -20.615 7.637 -1BB O25 O O 0 10.581 -22.690 6.879 -1BB C26 C CR6 0 9.056 -17.622 10.232 -1BB C29 C CR16 0 9.756 -17.262 11.378 -1BB C30 C CR16 0 9.299 -16.239 12.199 -1BB C31 C CR16 0 8.137 -15.563 11.883 -1BB C32 C CR16 0 7.433 -15.907 10.750 -1BB C33 C CR16 0 7.889 -16.930 9.928 -1BB C8 C CSP 0 13.006 -22.596 5.430 -1BB N9 N NSP 0 13.412 -23.453 4.780 -1BB H1 H H 0 10.129 -11.606 6.975 -1BB H2 H H 0 8.259 -15.879 7.022 -1BB H3 H H 0 7.019 -14.083 6.261 -1BB H4 H H 0 12.047 -12.393 8.232 -1BB H5 H H 0 12.563 -13.470 7.185 -1BB H6 H H 0 10.203 -17.344 6.882 -1BB H7 H H 0 11.505 -18.099 9.170 -1BB H8 H H 0 9.764 -19.514 9.894 -1BB H9 H H 0 8.835 -18.995 8.723 -1BB H10 H H 0 14.244 -14.873 8.694 -1BB H11 H H 0 14.027 -14.480 10.210 -1BB H12 H H 0 14.155 -13.349 9.110 -1BB H13 H H 0 10.684 -14.306 10.364 -1BB H14 H H 0 11.447 -12.921 10.394 -1BB H15 H H 0 12.058 -14.178 11.133 -1BB H16 H H 0 12.959 -18.514 7.129 -1BB H17 H H 0 13.953 -20.121 5.861 -1BB H18 H H 0 10.551 -17.720 11.600 -1BB H19 H H 0 9.784 -16.005 12.974 -1BB H20 H H 0 7.827 -14.868 12.441 -1BB H21 H H 0 6.638 -15.447 10.531 -1BB H22 H H 0 7.400 -17.159 9.153 +1BB CL1 CL1 CL CL 0 4.651 -2.934 3.804 +1BB C1 C1 C CR6 0 3.513 -2.067 2.810 +1BB C2 C2 C CR16 0 3.903 -1.619 1.566 +1BB C3 C3 C CR66 0 3.002 -0.932 0.757 +1BB C4 C4 C CR66 0 1.701 -0.691 1.231 +1BB C5 C5 C CR16 0 1.343 -1.152 2.504 +1BB C6 C6 C CR16 0 2.235 -1.839 3.284 +1BB C9 C9 C CH2 0 3.428 -0.431 -0.593 +1BB C10 C10 C CT 0 2.289 -0.211 -1.604 +1BB N11 N11 N N20 0 1.086 0.269 -0.916 +1BB C12 C12 C CR6 0 0.781 0.058 0.331 +1BB N13 N13 N NH1 0 -0.428 0.557 0.762 +1BB C14 C14 C CH1 0 -1.549 1.073 -0.032 +1BB C15 C15 C CH2 0 -2.670 0.019 -0.139 +1BB C27 C27 C CH3 0 2.626 0.893 -2.605 +1BB C28 C28 C CH3 0 1.891 -1.494 -2.330 +1BB C7 C7 C CR6 0 -2.083 2.389 0.503 +1BB N8 N8 N NH1 0 -2.230 3.460 -0.321 +1BB C11 C11 C CR16 0 -2.703 4.648 0.125 +1BB C13 C13 C CR6 0 -3.045 4.759 1.476 +1BB C19 C19 C CR6 0 -2.883 3.639 2.301 +1BB N24 N24 N N20 0 -2.400 2.458 1.808 +1BB O25 O25 O O 0 -3.160 3.660 3.486 +1BB C26 C26 C CR6 0 -2.253 -1.334 -0.667 +1BB C29 C29 C CR16 0 -2.138 -1.566 -2.035 +1BB C30 C30 C CR16 0 -1.755 -2.809 -2.515 +1BB C31 C31 C CR16 0 -1.486 -3.836 -1.642 +1BB C32 C32 C CR16 0 -1.596 -3.628 -0.288 +1BB C33 C33 C CR16 0 -1.978 -2.388 0.199 +1BB C8 C8 C CSP 0 -3.553 5.990 2.013 +1BB N9 N9 N NSP 0 -3.957 6.971 2.439 +1BB H1 H1 H H 0 4.777 -1.783 1.259 +1BB H2 H2 H H 0 0.473 -1.008 2.830 +1BB H3 H3 H H 0 1.983 -2.151 4.136 +1BB H4 H4 H H 0 4.069 -1.065 -0.981 +1BB H5 H5 H H 0 3.903 0.417 -0.465 +1BB H6 H6 H H 0 -0.562 0.617 1.616 +1BB H7 H7 H H 0 -1.229 1.247 -0.952 +1BB H8 H8 H H 0 -3.378 0.379 -0.719 +1BB H9 H9 H H 0 -3.071 -0.097 0.752 +1BB H10 H10 H H 0 3.395 0.654 -3.150 +1BB H11 H11 H H 0 2.829 1.723 -2.144 +1BB H12 H12 H H 0 1.876 1.068 -3.197 +1BB H13 H13 H H 0 1.127 -1.344 -2.911 +1BB H14 H14 H H 0 1.638 -2.179 -1.690 +1BB H15 H15 H H 0 2.624 -1.839 -2.866 +1BB H16 H16 H H 0 -2.008 3.382 -1.185 +1BB H17 H17 H H 0 -2.795 5.380 -0.475 +1BB H18 H18 H H 0 -2.320 -0.866 -2.642 +1BB H19 H19 H H 0 -1.680 -2.950 -3.445 +1BB H20 H20 H H 0 -1.226 -4.681 -1.971 +1BB H21 H21 H H 0 -1.412 -4.333 0.313 +1BB H22 H22 H H 0 -2.050 -2.255 1.131 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1BB CL1 Cl(C[6a]C[6a]2) +1BB C1 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(Cl){1|C<3>,1|C<4>,1|H<1>} +1BB C2 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]Cl)(H){1|C<4>,2|C<3>,3|H<1>} +1BB C3 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(C[6]C[6]HH){1|Cl<1>,1|C<3>,1|H<1>,1|N<2>,1|N<3>,2|C<4>} +1BB C4 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(C[6]N[6]N){1|C<3>,1|C<4>,4|H<1>} +1BB C5 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|C<4>,1|N<2>,1|N<3>} +1BB C6 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]Cl)(H){1|H<1>,2|C<3>} +1BB C9 C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CC)(H)2{1|H<1>,3|C<3>} +1BB C10 C[6](C[6]C[6,6a]HH)(N[6]C[6])(CH3)2{1|N<3>,2|C<3>} +1BB N11 N[6](C[6]C[6,6a]N)(C[6]C[6]CC){2|C<3>,2|H<1>} +1BB C12 C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(NCH){1|H<1>,2|C<3>,3|C<4>} +1BB N13 N(C[6]C[6,6a]N[6])(CC[6a]CH)(H) +1BB C14 C(C[6a]N[6a]2)(CC[6a]HH)(NC[6]H)(H) +1BB C15 C(C[6a]C[6a]2)(CC[6a]HN)(H)2 +1BB C27 C(C[6]C[6]N[6]C)(H)3 +1BB C28 C(C[6]C[6]N[6]C)(H)3 +1BB C7 C[6a](N[6a]C[6a]H)(N[6a]C[6a])(CCHN){1|C<3>,1|H<1>,1|O<1>} +1BB N8 N[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<2>,1|C<3>} +1BB C11 C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(H){1|C<4>,1|N<2>,1|O<1>} +1BB C13 C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CN){1|C<3>,1|H<1>} +1BB C19 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(O){1|C<4>,1|H<1>,1|N<3>} +1BB N24 N[6a](C[6a]C[6a]O)(C[6a]N[6a]C){1|C<2>,1|C<3>,1|H<1>} +1BB O25 O(C[6a]C[6a]N[6a]) +1BB C26 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +1BB C29 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +1BB C30 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +1BB C31 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +1BB C32 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +1BB C33 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +1BB C8 C(C[6a]C[6a]2)(N) +1BB N9 N(CC[6a]) +1BB H1 H(C[6a]C[6,6a]C[6a]) +1BB H2 H(C[6a]C[6,6a]C[6a]) +1BB H3 H(C[6a]C[6a]2) +1BB H4 H(C[6]C[6,6a]C[6]H) +1BB H5 H(C[6]C[6,6a]C[6]H) +1BB H6 H(NC[6]C) +1BB H7 H(CC[6a]CN) +1BB H8 H(CC[6a]CH) +1BB H9 H(CC[6a]CH) +1BB H10 H(CC[6]HH) +1BB H11 H(CC[6]HH) +1BB H12 H(CC[6]HH) +1BB H13 H(CC[6]HH) +1BB H14 H(CC[6]HH) +1BB H15 H(CC[6]HH) +1BB H16 H(N[6a]C[6a]2) +1BB H17 H(C[6a]C[6a]N[6a]) +1BB H18 H(C[6a]C[6a]2) +1BB H19 H(C[6a]C[6a]2) +1BB H20 H(C[6a]C[6a]2) +1BB H21 H(C[6a]C[6a]2) +1BB H22 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1BB C8 N9 TRIPLE n 1.149 0.0200 1.149 0.0200 -1BB CL1 C1 SINGLE n 1.741 0.0133 1.741 0.0133 -1BB C13 C8 SINGLE n 1.439 0.0100 1.439 0.0100 -1BB C11 C13 DOUBLE y 1.390 0.0144 1.390 0.0144 -1BB N8 C11 SINGLE y 1.362 0.0137 1.362 0.0137 -1BB C1 C6 DOUBLE y 1.382 0.0102 1.382 0.0102 -1BB C5 C6 SINGLE y 1.368 0.0100 1.368 0.0100 -1BB C1 C2 SINGLE y 1.380 0.0134 1.380 0.0134 -1BB C13 C19 SINGLE y 1.393 0.0190 1.393 0.0190 -1BB C7 N8 SINGLE y 1.355 0.0100 1.355 0.0100 -1BB C4 C5 DOUBLE y 1.408 0.0132 1.408 0.0132 -1BB C2 C3 DOUBLE y 1.391 0.0100 1.391 0.0100 -1BB C19 O25 DOUBLE n 1.239 0.0136 1.239 0.0136 -1BB C19 N24 SINGLE y 1.367 0.0200 1.367 0.0200 -1BB C3 C4 SINGLE y 1.399 0.0100 1.399 0.0100 -1BB C4 C12 SINGLE n 1.445 0.0193 1.445 0.0193 -1BB C3 C9 SINGLE n 1.504 0.0100 1.504 0.0100 -1BB C7 N24 DOUBLE y 1.295 0.0100 1.295 0.0100 -1BB C14 C7 SINGLE n 1.508 0.0106 1.508 0.0106 -1BB C12 N13 SINGLE n 1.327 0.0195 1.327 0.0195 -1BB N13 C14 SINGLE n 1.453 0.0100 1.453 0.0100 -1BB N11 C12 DOUBLE n 1.329 0.0200 1.329 0.0200 -1BB C14 C15 SINGLE n 1.541 0.0127 1.541 0.0127 -1BB C9 C10 SINGLE n 1.517 0.0161 1.517 0.0161 -1BB C15 C26 SINGLE n 1.508 0.0129 1.508 0.0129 -1BB C10 N11 SINGLE n 1.466 0.0142 1.466 0.0142 -1BB C10 C28 SINGLE n 1.523 0.0100 1.523 0.0100 -1BB C10 C27 SINGLE n 1.523 0.0100 1.523 0.0100 -1BB C26 C33 SINGLE y 1.385 0.0111 1.385 0.0111 -1BB C32 C33 DOUBLE y 1.386 0.0100 1.386 0.0100 -1BB C26 C29 DOUBLE y 1.385 0.0111 1.385 0.0111 -1BB C31 C32 SINGLE y 1.374 0.0127 1.374 0.0127 -1BB C29 C30 SINGLE y 1.386 0.0100 1.386 0.0100 -1BB C30 C31 DOUBLE y 1.376 0.0124 1.376 0.0124 -1BB C2 H1 SINGLE n 1.082 0.0130 0.940 0.0108 -1BB C5 H2 SINGLE n 1.082 0.0130 0.943 0.0185 -1BB C6 H3 SINGLE n 1.082 0.0130 0.941 0.0105 -1BB C9 H4 SINGLE n 1.089 0.0100 0.983 0.0164 -1BB C9 H5 SINGLE n 1.089 0.0100 0.983 0.0164 -1BB N13 H6 SINGLE n 1.016 0.0100 0.862 0.0200 -1BB C14 H7 SINGLE n 1.089 0.0100 0.988 0.0164 -1BB C15 H8 SINGLE n 1.089 0.0100 0.982 0.0128 -1BB C15 H9 SINGLE n 1.089 0.0100 0.982 0.0128 -1BB C27 H10 SINGLE n 1.089 0.0100 0.971 0.0163 -1BB C27 H11 SINGLE n 1.089 0.0100 0.971 0.0163 -1BB C27 H12 SINGLE n 1.089 0.0100 0.971 0.0163 -1BB C28 H13 SINGLE n 1.089 0.0100 0.971 0.0163 -1BB C28 H14 SINGLE n 1.089 0.0100 0.971 0.0163 -1BB C28 H15 SINGLE n 1.089 0.0100 0.971 0.0163 -1BB N8 H16 SINGLE n 1.016 0.0100 0.883 0.0200 -1BB C11 H17 SINGLE n 1.082 0.0130 0.944 0.0200 -1BB C29 H18 SINGLE n 1.082 0.0130 0.944 0.0174 -1BB C30 H19 SINGLE n 1.082 0.0130 0.944 0.0175 -1BB C31 H20 SINGLE n 1.082 0.0130 0.944 0.0161 -1BB C32 H21 SINGLE n 1.082 0.0130 0.944 0.0175 -1BB C33 H22 SINGLE n 1.082 0.0130 0.944 0.0174 +1BB C8 N9 TRIPLE n 1.143 0.0104 1.143 0.0104 +1BB CL1 C1 SINGLE n 1.742 0.0106 1.742 0.0106 +1BB C13 C8 SINGLE n 1.436 0.0100 1.436 0.0100 +1BB C11 C13 DOUBLE y 1.398 0.0121 1.398 0.0121 +1BB N8 C11 SINGLE y 1.354 0.0112 1.354 0.0112 +1BB C1 C6 DOUBLE y 1.383 0.0102 1.383 0.0102 +1BB C5 C6 SINGLE y 1.368 0.0117 1.368 0.0117 +1BB C1 C2 SINGLE y 1.381 0.0115 1.381 0.0115 +1BB C13 C19 SINGLE y 1.401 0.0100 1.401 0.0100 +1BB C7 N8 SINGLE y 1.357 0.0100 1.357 0.0100 +1BB C4 C5 DOUBLE y 1.396 0.0100 1.396 0.0100 +1BB C2 C3 DOUBLE y 1.393 0.0100 1.393 0.0100 +1BB C19 O25 DOUBLE n 1.217 0.0176 1.217 0.0176 +1BB C19 N24 SINGLE y 1.368 0.0100 1.368 0.0100 +1BB C3 C4 SINGLE y 1.401 0.0100 1.401 0.0100 +1BB C4 C12 SINGLE n 1.479 0.0100 1.479 0.0100 +1BB C3 C9 SINGLE n 1.499 0.0100 1.499 0.0100 +1BB C7 N24 DOUBLE y 1.343 0.0128 1.343 0.0128 +1BB C14 C7 SINGLE n 1.514 0.0100 1.514 0.0100 +1BB C12 N13 SINGLE n 1.336 0.0200 1.336 0.0200 +1BB N13 C14 SINGLE n 1.458 0.0128 1.458 0.0128 +1BB N11 C12 DOUBLE n 1.291 0.0128 1.291 0.0128 +1BB C14 C15 SINGLE n 1.540 0.0100 1.540 0.0100 +1BB C9 C10 SINGLE n 1.517 0.0175 1.517 0.0175 +1BB C15 C26 SINGLE n 1.507 0.0100 1.507 0.0100 +1BB C10 N11 SINGLE n 1.465 0.0161 1.465 0.0161 +1BB C10 C28 SINGLE n 1.521 0.0100 1.521 0.0100 +1BB C10 C27 SINGLE n 1.521 0.0100 1.521 0.0100 +1BB C26 C33 SINGLE y 1.390 0.0116 1.390 0.0116 +1BB C32 C33 DOUBLE y 1.386 0.0131 1.386 0.0131 +1BB C26 C29 DOUBLE y 1.390 0.0116 1.390 0.0116 +1BB C31 C32 SINGLE y 1.375 0.0155 1.375 0.0155 +1BB C29 C30 SINGLE y 1.386 0.0131 1.386 0.0131 +1BB C30 C31 DOUBLE y 1.376 0.0151 1.376 0.0151 +1BB C2 H1 SINGLE n 1.085 0.0150 0.941 0.0105 +1BB C5 H2 SINGLE n 1.085 0.0150 0.942 0.0180 +1BB C6 H3 SINGLE n 1.085 0.0150 0.941 0.0105 +1BB C9 H4 SINGLE n 1.092 0.0100 0.980 0.0102 +1BB C9 H5 SINGLE n 1.092 0.0100 0.980 0.0102 +1BB N13 H6 SINGLE n 1.013 0.0120 0.870 0.0200 +1BB C14 H7 SINGLE n 1.092 0.0100 0.991 0.0166 +1BB C15 H8 SINGLE n 1.092 0.0100 0.983 0.0112 +1BB C15 H9 SINGLE n 1.092 0.0100 0.983 0.0112 +1BB C27 H10 SINGLE n 1.092 0.0100 0.970 0.0184 +1BB C27 H11 SINGLE n 1.092 0.0100 0.970 0.0184 +1BB C27 H12 SINGLE n 1.092 0.0100 0.970 0.0184 +1BB C28 H13 SINGLE n 1.092 0.0100 0.970 0.0184 +1BB C28 H14 SINGLE n 1.092 0.0100 0.970 0.0184 +1BB C28 H15 SINGLE n 1.092 0.0100 0.970 0.0184 +1BB N8 H16 SINGLE n 1.013 0.0120 0.896 0.0200 +1BB C11 H17 SINGLE n 1.085 0.0150 0.951 0.0189 +1BB C29 H18 SINGLE n 1.085 0.0150 0.944 0.0143 +1BB C30 H19 SINGLE n 1.085 0.0150 0.944 0.0180 +1BB C31 H20 SINGLE n 1.085 0.0150 0.944 0.0170 +1BB C32 H21 SINGLE n 1.085 0.0150 0.944 0.0180 +1BB C33 H22 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -147,102 +206,103 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1BB CL1 C1 C6 119.221 1.50 -1BB CL1 C1 C2 119.336 1.50 -1BB C6 C1 C2 121.442 1.50 -1BB C1 C2 C3 120.165 1.50 -1BB C1 C2 H1 120.256 1.50 -1BB C3 C2 H1 119.579 1.50 -1BB C2 C3 C4 119.289 1.50 -1BB C2 C3 C9 120.810 1.75 -1BB C4 C3 C9 119.901 1.58 -1BB C5 C4 C3 120.159 1.50 -1BB C5 C4 C12 123.001 1.50 -1BB C3 C4 C12 116.840 1.74 -1BB C6 C5 C4 120.200 1.50 -1BB C6 C5 H2 119.478 1.50 -1BB C4 C5 H2 120.323 1.50 -1BB C1 C6 C5 118.744 1.50 -1BB C1 C6 H3 120.500 1.50 -1BB C5 C6 H3 120.756 1.50 -1BB C3 C9 C10 111.445 2.09 -1BB C3 C9 H4 109.284 1.50 -1BB C3 C9 H5 109.284 1.50 -1BB C10 C9 H4 109.200 1.50 -1BB C10 C9 H5 109.200 1.50 -1BB H4 C9 H5 107.913 1.50 -1BB C9 C10 N11 112.961 3.00 -1BB C9 C10 C28 111.163 2.25 -1BB C9 C10 C27 111.163 2.25 -1BB N11 C10 C28 109.088 1.95 -1BB N11 C10 C27 109.088 1.95 -1BB C28 C10 C27 110.499 1.50 -1BB C12 N11 C10 118.328 2.71 -1BB C4 C12 N13 119.966 1.68 -1BB C4 C12 N11 122.305 2.19 -1BB N13 C12 N11 117.729 1.93 -1BB C12 N13 C14 122.349 2.31 -1BB C12 N13 H6 118.861 2.09 -1BB C14 N13 H6 118.789 1.50 -1BB C7 C14 N13 112.551 2.18 -1BB C7 C14 C15 111.525 1.84 -1BB C7 C14 H7 106.995 1.50 -1BB N13 C14 C15 111.308 2.28 -1BB N13 C14 H7 108.366 1.50 -1BB C15 C14 H7 107.544 1.50 -1BB C14 C15 C26 112.858 1.50 -1BB C14 C15 H8 109.011 1.50 -1BB C14 C15 H9 109.011 1.50 -1BB C26 C15 H8 109.138 1.50 -1BB C26 C15 H9 109.138 1.50 -1BB H8 C15 H9 107.326 1.84 -1BB C10 C27 H10 109.607 1.50 -1BB C10 C27 H11 109.607 1.50 -1BB C10 C27 H12 109.607 1.50 -1BB H10 C27 H11 109.254 1.50 -1BB H10 C27 H12 109.254 1.50 -1BB H11 C27 H12 109.254 1.50 -1BB C10 C28 H13 109.607 1.50 -1BB C10 C28 H14 109.607 1.50 -1BB C10 C28 H15 109.607 1.50 -1BB H13 C28 H14 109.254 1.50 -1BB H13 C28 H15 109.254 1.50 -1BB H14 C28 H15 109.254 1.50 -1BB N8 C7 N24 121.885 1.50 -1BB N8 C7 C14 119.568 2.34 -1BB N24 C7 C14 118.547 1.51 -1BB C11 N8 C7 121.497 1.50 -1BB C11 N8 H16 119.348 2.19 -1BB C7 N8 H16 119.154 1.50 -1BB C13 C11 N8 117.698 2.25 -1BB C13 C11 H17 121.766 1.50 -1BB N8 C11 H17 120.536 1.97 -1BB C8 C13 C11 122.298 1.50 -1BB C8 C13 C19 118.952 3.00 -1BB C11 C13 C19 118.749 1.53 -1BB C13 C19 O25 123.180 1.50 -1BB C13 C19 N24 121.560 1.50 -1BB O25 C19 N24 115.260 1.50 -1BB C19 N24 C7 118.610 1.50 -1BB C15 C26 C33 120.970 1.50 -1BB C15 C26 C29 120.970 1.50 -1BB C33 C26 C29 118.060 1.50 -1BB C26 C29 C30 120.624 1.50 -1BB C26 C29 H18 119.591 1.50 -1BB C30 C29 H18 119.786 1.50 -1BB C29 C30 C31 120.325 1.50 -1BB C29 C30 H19 119.792 1.50 -1BB C31 C30 H19 119.883 1.50 -1BB C32 C31 C30 120.043 1.50 -1BB C32 C31 H20 119.979 1.50 -1BB C30 C31 H20 119.979 1.50 -1BB C33 C32 C31 120.325 1.50 -1BB C33 C32 H21 119.792 1.50 -1BB C31 C32 H21 119.883 1.50 -1BB C26 C33 C32 120.624 1.50 -1BB C26 C33 H22 119.591 1.50 -1BB C32 C33 H22 119.786 1.50 -1BB N9 C8 C13 177.968 1.50 +1BB CL1 C1 C6 119.300 1.50 +1BB CL1 C1 C2 119.392 1.50 +1BB C6 C1 C2 121.308 1.50 +1BB C1 C2 C3 120.219 1.50 +1BB C1 C2 H1 120.019 1.50 +1BB C3 C2 H1 119.762 1.50 +1BB C2 C3 C4 119.284 1.50 +1BB C2 C3 C9 121.366 3.00 +1BB C4 C3 C9 119.350 1.50 +1BB C5 C4 C3 120.141 1.50 +1BB C5 C4 C12 122.752 1.64 +1BB C3 C4 C12 117.107 3.00 +1BB C6 C5 C4 120.247 1.50 +1BB C6 C5 H2 119.534 1.50 +1BB C4 C5 H2 120.219 1.50 +1BB C1 C6 C5 118.802 1.50 +1BB C1 C6 H3 120.469 1.50 +1BB C5 C6 H3 120.729 1.50 +1BB C3 C9 C10 111.466 3.00 +1BB C3 C9 H4 109.217 1.50 +1BB C3 C9 H5 109.217 1.50 +1BB C10 C9 H4 108.538 2.10 +1BB C10 C9 H5 108.538 2.10 +1BB H4 C9 H5 107.885 1.50 +1BB C9 C10 N11 111.943 3.00 +1BB C9 C10 C28 110.536 2.35 +1BB C9 C10 C27 110.536 2.35 +1BB N11 C10 C28 108.799 3.00 +1BB N11 C10 C27 108.799 3.00 +1BB C28 C10 C27 110.318 1.50 +1BB C12 N11 C10 118.677 3.00 +1BB C4 C12 N13 120.052 3.00 +1BB C4 C12 N11 121.916 3.00 +1BB N13 C12 N11 118.032 3.00 +1BB C12 N13 C14 122.671 3.00 +1BB C12 N13 H6 119.157 3.00 +1BB C14 N13 H6 118.173 3.00 +1BB C7 C14 N13 112.368 3.00 +1BB C7 C14 C15 111.565 3.00 +1BB C7 C14 H7 107.775 1.90 +1BB N13 C14 C15 111.258 3.00 +1BB N13 C14 H7 108.526 1.50 +1BB C15 C14 H7 107.845 1.50 +1BB C14 C15 C26 114.296 3.00 +1BB C14 C15 H8 108.754 1.50 +1BB C14 C15 H9 108.754 1.50 +1BB C26 C15 H8 108.977 1.50 +1BB C26 C15 H9 108.977 1.50 +1BB H8 C15 H9 107.382 1.92 +1BB C10 C27 H10 110.802 3.00 +1BB C10 C27 H11 110.802 3.00 +1BB C10 C27 H12 110.802 3.00 +1BB H10 C27 H11 109.216 3.00 +1BB H10 C27 H12 109.216 3.00 +1BB H11 C27 H12 109.216 3.00 +1BB C10 C28 H13 110.802 3.00 +1BB C10 C28 H14 110.802 3.00 +1BB C10 C28 H15 110.802 3.00 +1BB H13 C28 H14 109.216 3.00 +1BB H13 C28 H15 109.216 3.00 +1BB H14 C28 H15 109.216 3.00 +1BB N8 C7 N24 121.925 1.50 +1BB N8 C7 C14 120.337 3.00 +1BB N24 C7 C14 117.738 3.00 +1BB C11 N8 C7 121.537 1.50 +1BB C11 N8 H16 119.369 3.00 +1BB C7 N8 H16 119.094 1.50 +1BB C13 C11 N8 117.558 3.00 +1BB C13 C11 H17 121.852 1.50 +1BB N8 C11 H17 120.590 3.00 +1BB C8 C13 C11 121.013 1.50 +1BB C8 C13 C19 120.213 3.00 +1BB C11 C13 C19 118.774 2.28 +1BB C13 C19 O25 122.070 3.00 +1BB C13 C19 N24 121.583 1.50 +1BB O25 C19 N24 116.347 2.43 +1BB C19 N24 C7 118.622 1.50 +1BB C15 C26 C33 120.965 1.50 +1BB C15 C26 C29 120.965 1.50 +1BB C33 C26 C29 118.071 1.50 +1BB C26 C29 C30 120.673 1.50 +1BB C26 C29 H18 119.564 1.50 +1BB C30 C29 H18 119.763 1.50 +1BB C29 C30 C31 120.297 1.50 +1BB C29 C30 H19 119.796 1.50 +1BB C31 C30 H19 119.907 1.50 +1BB C32 C31 C30 119.995 1.50 +1BB C32 C31 H20 120.000 1.50 +1BB C30 C31 H20 120.000 1.50 +1BB C33 C32 C31 120.297 1.50 +1BB C33 C32 H21 119.796 1.50 +1BB C31 C32 H21 119.907 1.50 +1BB C26 C33 C32 120.673 1.50 +1BB C26 C33 H22 119.564 1.50 +1BB C32 C33 H22 119.763 1.50 +1BB N9 C8 C13 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -253,37 +313,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1BB sp2_sp2_7 C4 C12 N13 C14 180.000 5.0 2 -1BB sp2_sp3_17 C12 N13 C14 C15 120.000 10.0 6 -1BB sp3_sp3_13 N13 C14 C15 C26 60.000 10.0 3 -1BB sp2_sp3_10 N8 C7 C14 N13 150.000 10.0 6 -1BB sp2_sp3_23 C33 C26 C15 C14 -90.000 10.0 6 -1BB const_sp2_sp2_7 C14 C7 N8 C11 180.000 5.0 2 -1BB const_64 C14 C7 N24 C19 180.000 10.0 2 -1BB const_sp2_sp2_9 C13 C11 N8 C7 0.000 5.0 2 -1BB const_14 N8 C11 C13 C8 180.000 10.0 2 -1BB const_20 C8 C13 C19 O25 0.000 10.0 2 -1BB other_tor_1 N9 C8 C13 C11 90.000 10.0 1 -1BB const_61 CL1 C1 C2 C3 180.000 10.0 2 -1BB const_25 CL1 C1 C6 C5 180.000 10.0 2 -1BB const_22 O25 C19 N24 C7 180.000 10.0 2 -1BB const_67 C15 C26 C29 C30 180.000 10.0 2 -1BB const_41 C15 C26 C33 C32 180.000 10.0 2 -1BB const_55 C26 C29 C30 C31 0.000 10.0 2 -1BB const_51 C29 C30 C31 C32 0.000 10.0 2 -1BB const_47 C30 C31 C32 C33 0.000 10.0 2 -1BB const_43 C31 C32 C33 C26 0.000 10.0 2 -1BB const_35 C1 C2 C3 C4 0.000 10.0 2 -1BB const_sp2_sp2_1 C2 C3 C4 C5 0.000 5.0 2 -1BB sp2_sp3_7 C2 C3 C9 C10 180.000 10.0 6 -1BB sp2_sp2_4 N13 C12 C4 C5 0.000 5.0 2 -1BB const_31 C3 C4 C5 C6 0.000 10.0 2 -1BB const_27 C4 C5 C6 C1 0.000 10.0 2 -1BB sp3_sp3_4 C28 C10 C9 C3 -60.000 10.0 3 -1BB sp3_sp3_34 C28 C10 C27 H10 -60.000 10.0 3 -1BB sp3_sp3_25 C27 C10 C28 H13 -60.000 10.0 3 -1BB sp2_sp3_3 C12 N11 C10 C28 -120.000 10.0 6 -1BB sp2_sp2_6 N13 C12 N11 C10 180.000 5.0 2 +1BB sp2_sp2_1 C4 C12 N13 C14 180.000 5.0 2 +1BB sp2_sp3_1 C12 N13 C14 C15 120.000 20.0 6 +1BB sp3_sp3_1 N13 C14 C15 C26 60.000 10.0 3 +1BB sp2_sp3_2 N8 C7 C14 N13 150.000 20.0 6 +1BB sp2_sp3_3 C33 C26 C15 C14 -90.000 20.0 6 +1BB const_0 C14 C7 N8 C11 180.000 0.0 1 +1BB const_1 C14 C7 N24 C19 180.000 0.0 1 +1BB const_2 C13 C11 N8 C7 0.000 0.0 1 +1BB const_3 N8 C11 C13 C8 180.000 0.0 1 +1BB const_4 C8 C13 C19 O25 0.000 0.0 1 +1BB const_5 CL1 C1 C2 C3 180.000 0.0 1 +1BB const_6 CL1 C1 C6 C5 180.000 0.0 1 +1BB const_7 O25 C19 N24 C7 180.000 0.0 1 +1BB const_8 C15 C26 C29 C30 180.000 0.0 1 +1BB const_9 C15 C26 C33 C32 180.000 0.0 1 +1BB const_10 C26 C29 C30 C31 0.000 0.0 1 +1BB const_11 C29 C30 C31 C32 0.000 0.0 1 +1BB const_12 C30 C31 C32 C33 0.000 0.0 1 +1BB const_13 C31 C32 C33 C26 0.000 0.0 1 +1BB const_14 C1 C2 C3 C4 0.000 0.0 1 +1BB const_15 C2 C3 C4 C5 0.000 0.0 1 +1BB sp2_sp3_4 C2 C3 C9 C10 180.000 20.0 6 +1BB sp2_sp2_2 N13 C12 C4 C5 0.000 5.0 1 +1BB const_16 C3 C4 C5 C6 0.000 0.0 1 +1BB const_17 C4 C5 C6 C1 0.000 0.0 1 +1BB sp3_sp3_2 C28 C10 C9 C3 -60.000 10.0 3 +1BB sp3_sp3_3 C28 C10 C27 H10 -60.000 10.0 3 +1BB sp3_sp3_4 C27 C10 C28 H13 -60.000 10.0 3 +1BB sp2_sp3_5 C12 N11 C10 C28 -120.000 20.0 6 +1BB sp2_sp2_3 N13 C12 N11 C10 180.000 5.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -292,75 +352,108 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1BB chir_1 C10 N11 C9 C28 both -1BB chir_2 C14 N13 C7 C15 positive +1BB chir_1 C14 N13 C7 C15 positive +1BB chir_2 C10 N11 C9 C28 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1BB plan-1 C11 0.020 -1BB plan-1 C13 0.020 -1BB plan-1 C14 0.020 -1BB plan-1 C19 0.020 -1BB plan-1 C7 0.020 -1BB plan-1 C8 0.020 -1BB plan-1 H16 0.020 -1BB plan-1 H17 0.020 -1BB plan-1 N24 0.020 -1BB plan-1 N8 0.020 -1BB plan-1 O25 0.020 -1BB plan-2 C1 0.020 -1BB plan-2 C12 0.020 -1BB plan-2 C2 0.020 -1BB plan-2 C3 0.020 -1BB plan-2 C4 0.020 -1BB plan-2 C5 0.020 -1BB plan-2 C6 0.020 -1BB plan-2 C9 0.020 -1BB plan-2 CL1 0.020 -1BB plan-2 H1 0.020 -1BB plan-2 H2 0.020 -1BB plan-2 H3 0.020 -1BB plan-3 C15 0.020 -1BB plan-3 C26 0.020 -1BB plan-3 C29 0.020 -1BB plan-3 C30 0.020 -1BB plan-3 C31 0.020 -1BB plan-3 C32 0.020 -1BB plan-3 C33 0.020 -1BB plan-3 H18 0.020 -1BB plan-3 H19 0.020 -1BB plan-3 H20 0.020 -1BB plan-3 H21 0.020 -1BB plan-3 H22 0.020 -1BB plan-4 C12 0.020 -1BB plan-4 C4 0.020 -1BB plan-4 N11 0.020 -1BB plan-4 N13 0.020 -1BB plan-5 C12 0.020 -1BB plan-5 C14 0.020 -1BB plan-5 H6 0.020 -1BB plan-5 N13 0.020 +1BB plan-1 C11 0.020 +1BB plan-1 C13 0.020 +1BB plan-1 C14 0.020 +1BB plan-1 C19 0.020 +1BB plan-1 C7 0.020 +1BB plan-1 C8 0.020 +1BB plan-1 H16 0.020 +1BB plan-1 H17 0.020 +1BB plan-1 N24 0.020 +1BB plan-1 N8 0.020 +1BB plan-1 O25 0.020 +1BB plan-2 C1 0.020 +1BB plan-2 C12 0.020 +1BB plan-2 C2 0.020 +1BB plan-2 C3 0.020 +1BB plan-2 C4 0.020 +1BB plan-2 C5 0.020 +1BB plan-2 C6 0.020 +1BB plan-2 C9 0.020 +1BB plan-2 CL1 0.020 +1BB plan-2 H1 0.020 +1BB plan-2 H2 0.020 +1BB plan-2 H3 0.020 +1BB plan-3 C15 0.020 +1BB plan-3 C26 0.020 +1BB plan-3 C29 0.020 +1BB plan-3 C30 0.020 +1BB plan-3 C31 0.020 +1BB plan-3 C32 0.020 +1BB plan-3 C33 0.020 +1BB plan-3 H18 0.020 +1BB plan-3 H19 0.020 +1BB plan-3 H20 0.020 +1BB plan-3 H21 0.020 +1BB plan-3 H22 0.020 +1BB plan-4 C12 0.020 +1BB plan-4 C4 0.020 +1BB plan-4 N11 0.020 +1BB plan-4 N13 0.020 +1BB plan-5 C12 0.020 +1BB plan-5 C14 0.020 +1BB plan-5 H6 0.020 +1BB plan-5 N13 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1BB ring-1 C3 NO +1BB ring-1 C4 NO +1BB ring-1 C9 NO +1BB ring-1 C10 NO +1BB ring-1 N11 NO +1BB ring-1 C12 NO +1BB ring-2 C7 YES +1BB ring-2 N8 YES +1BB ring-2 C11 YES +1BB ring-2 C13 YES +1BB ring-2 C19 YES +1BB ring-2 N24 YES +1BB ring-3 C1 YES +1BB ring-3 C2 YES +1BB ring-3 C3 YES +1BB ring-3 C4 YES +1BB ring-3 C5 YES +1BB ring-3 C6 YES +1BB ring-4 C26 YES +1BB ring-4 C29 YES +1BB ring-4 C30 YES +1BB ring-4 C31 YES +1BB ring-4 C32 YES +1BB ring-4 C33 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1BB SMILES ACDLabs 12.01 Clc4cc1c(C(=NC(C)(C)C1)NC(C2=NC(=O)C(C#N)=CN2)Cc3ccccc3)cc4 -1BB InChI InChI 1.03 InChI=1S/C24H22ClN5O/c1-24(2)12-16-11-18(25)8-9-19(16)21(30-24)28-20(10-15-6-4-3-5-7-15)22-27-14-17(13-26)23(31)29-22/h3-9,11,14,20H,10,12H2,1-2H3,(H,28,30)(H,27,29,31)/t20-/m0/s1 -1BB InChIKey InChI 1.03 SSQLUPVACAMCTQ-FQEVSTJZSA-N -1BB SMILES_CANONICAL CACTVS 3.370 CC1(C)Cc2cc(Cl)ccc2C(=N1)N[C@@H](Cc3ccccc3)C4=NC(=O)C(=CN4)C#N -1BB SMILES CACTVS 3.370 CC1(C)Cc2cc(Cl)ccc2C(=N1)N[CH](Cc3ccccc3)C4=NC(=O)C(=CN4)C#N -1BB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CC1(Cc2cc(ccc2C(=N1)N[C@@H](Cc3ccccc3)C4=NC(=O)C(=CN4)C#N)Cl)C -1BB SMILES "OpenEye OEToolkits" 1.7.6 CC1(Cc2cc(ccc2C(=N1)NC(Cc3ccccc3)C4=NC(=O)C(=CN4)C#N)Cl)C +1BB SMILES ACDLabs 12.01 "Clc4cc1c(C(=NC(C)(C)C1)NC(C2=NC(=O)C(C#N)=CN2)Cc3ccccc3)cc4" +1BB InChI InChI 1.03 "InChI=1S/C24H22ClN5O/c1-24(2)12-16-11-18(25)8-9-19(16)21(30-24)28-20(10-15-6-4-3-5-7-15)22-27-14-17(13-26)23(31)29-22/h3-9,11,14,20H,10,12H2,1-2H3,(H,28,30)(H,27,29,31)/t20-/m0/s1" +1BB InChIKey InChI 1.03 SSQLUPVACAMCTQ-FQEVSTJZSA-N +1BB SMILES_CANONICAL CACTVS 3.370 "CC1(C)Cc2cc(Cl)ccc2C(=N1)N[C@@H](Cc3ccccc3)C4=NC(=O)C(=CN4)C#N" +1BB SMILES CACTVS 3.370 "CC1(C)Cc2cc(Cl)ccc2C(=N1)N[CH](Cc3ccccc3)C4=NC(=O)C(=CN4)C#N" +1BB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1(Cc2cc(ccc2C(=N1)N[C@@H](Cc3ccccc3)C4=NC(=O)C(=CN4)C#N)Cl)C" +1BB SMILES "OpenEye OEToolkits" 1.7.6 "CC1(Cc2cc(ccc2C(=N1)NC(Cc3ccccc3)C4=NC(=O)C(=CN4)C#N)Cl)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1BB acedrg 243 "dictionary generator" -1BB acedrg_database 11 "data source" -1BB rdkit 2017.03.2 "Chemoinformatics tool" -1BB refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1BB acedrg 326 "dictionary generator" +1BB acedrg_database 12 "data source" +1BB rdkit 2023.03.3 "Chemoinformatics tool" +1BB servalcat 0.4.120 'optimization tool' diff --git a/1/1DJ.cif b/1/1DJ.cif index a66e8ad3f..7be4fb3e9 100644 --- a/1/1DJ.cif +++ b/1/1DJ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,65 +7,90 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1DJ 1DJ (1R)-1-phenylprop-2-yn-1-ol NON-POLYMER 18 10 . -# +1DJ 1DJ "(1R)-1-phenylprop-2-yn-1-ol" NON-POLYMER 18 10 . + data_comp_1DJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1DJ CAG C CR16 0 3.993 7.853 0.405 -1DJ CAE C CR16 0 2.836 7.112 0.609 -1DJ CAD C CR16 0 1.771 7.660 1.292 -1DJ CAF C CR16 0 1.856 8.948 1.774 -1DJ CAH C CR16 0 3.009 9.696 1.574 -1DJ CAI C CR6 0 4.090 9.153 0.889 -1DJ CAJ C CH1 0 5.347 9.966 0.669 -1DJ OAB O OH1 0 5.778 10.545 1.867 -1DJ CAC C CSP 0 5.106 11.013 -0.335 -1DJ CAA C CSP 0 4.913 11.841 -1.149 -1DJ H1 H H 0 4.718 7.471 -0.063 -1DJ H2 H H 0 2.779 6.229 0.278 -1DJ H3 H H 0 0.986 7.154 1.428 -1DJ H4 H H 0 1.127 9.325 2.242 -1DJ H5 H H 0 3.061 10.578 1.908 -1DJ H6 H H 0 6.071 9.362 0.347 -1DJ H7 H H 0 6.132 9.937 2.343 -1DJ H8 H H 0 4.757 12.502 -1.813 +1DJ CAG CAG C CR16 0 4.015 7.819 0.468 +1DJ CAE CAE C CR16 0 2.858 7.090 0.691 +1DJ CAD CAD C CR16 0 1.782 7.670 1.317 +1DJ CAF CAF C CR16 0 1.852 8.980 1.725 +1DJ CAH CAH C CR16 0 3.005 9.718 1.508 +1DJ CAI CAI C CR6 0 4.100 9.144 0.876 +1DJ CAJ CAJ C CH1 0 5.368 9.956 0.637 +1DJ OAB OAB O OH1 0 5.882 10.480 1.867 +1DJ CAC CAC C CSP 0 5.149 11.076 -0.299 +1DJ CAA CAA C CSP 0 4.974 11.968 -1.043 +1DJ H1 H1 H H 0 4.749 7.412 0.038 +1DJ H2 H2 H H 0 2.809 6.190 0.410 +1DJ H3 H3 H H 0 0.995 7.170 1.466 +1DJ H4 H4 H H 0 1.113 9.379 2.155 +1DJ H5 H5 H H 0 3.046 10.618 1.791 +1DJ H6 H6 H H 0 6.073 9.361 0.258 +1DJ H7 H7 H H 0 6.070 9.825 2.374 +1DJ H8 H8 H H 0 4.833 12.692 -1.647 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1DJ CAG C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +1DJ CAE C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +1DJ CAD C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +1DJ CAF C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +1DJ CAH C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +1DJ CAI C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>} +1DJ CAJ C(C[6a]C[6a]2)(CC)(OH)(H) +1DJ OAB O(CC[6a]CH)(H) +1DJ CAC C(CC[6a]HO)(CH) +1DJ CAA C(CC)(H) +1DJ H1 H(C[6a]C[6a]2) +1DJ H2 H(C[6a]C[6a]2) +1DJ H3 H(C[6a]C[6a]2) +1DJ H4 H(C[6a]C[6a]2) +1DJ H5 H(C[6a]C[6a]2) +1DJ H6 H(CC[6a]CO) +1DJ H7 H(OC) +1DJ H8 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1DJ CAC CAA TRIPLE n 1.177 0.0118 1.177 0.0118 -1DJ CAJ CAC SINGLE n 1.470 0.0140 1.470 0.0140 -1DJ CAG CAE DOUBLE y 1.386 0.0100 1.386 0.0100 -1DJ CAG CAI SINGLE y 1.386 0.0100 1.386 0.0100 -1DJ CAE CAD SINGLE y 1.374 0.0127 1.374 0.0127 -1DJ CAI CAJ SINGLE n 1.512 0.0100 1.512 0.0100 -1DJ CAJ OAB SINGLE n 1.397 0.0131 1.397 0.0131 -1DJ CAH CAI DOUBLE y 1.386 0.0100 1.386 0.0100 -1DJ CAD CAF DOUBLE y 1.374 0.0127 1.374 0.0127 -1DJ CAF CAH SINGLE y 1.386 0.0100 1.386 0.0100 -1DJ CAG H1 SINGLE n 1.082 0.0130 0.944 0.0174 -1DJ CAE H2 SINGLE n 1.082 0.0130 0.944 0.0175 -1DJ CAD H3 SINGLE n 1.082 0.0130 0.944 0.0161 -1DJ CAF H4 SINGLE n 1.082 0.0130 0.944 0.0175 -1DJ CAH H5 SINGLE n 1.082 0.0130 0.944 0.0174 -1DJ CAJ H6 SINGLE n 1.089 0.0100 0.996 0.0100 -1DJ OAB H7 SINGLE n 0.970 0.0120 0.849 0.0200 -1DJ CAA H8 SINGLE n 1.048 0.0100 0.950 0.0200 +1DJ CAC CAA TRIPLE n 1.175 0.0132 1.175 0.0132 +1DJ CAJ CAC SINGLE n 1.475 0.0100 1.475 0.0100 +1DJ CAG CAE DOUBLE y 1.386 0.0131 1.386 0.0131 +1DJ CAG CAI SINGLE y 1.387 0.0100 1.387 0.0100 +1DJ CAE CAD SINGLE y 1.375 0.0155 1.375 0.0155 +1DJ CAI CAJ SINGLE n 1.520 0.0100 1.520 0.0100 +1DJ CAJ OAB SINGLE n 1.431 0.0100 1.431 0.0100 +1DJ CAH CAI DOUBLE y 1.387 0.0100 1.387 0.0100 +1DJ CAD CAF DOUBLE y 1.375 0.0155 1.375 0.0155 +1DJ CAF CAH SINGLE y 1.386 0.0131 1.386 0.0131 +1DJ CAG H1 SINGLE n 1.085 0.0150 0.944 0.0143 +1DJ CAE H2 SINGLE n 1.085 0.0150 0.944 0.0180 +1DJ CAD H3 SINGLE n 1.085 0.0150 0.944 0.0170 +1DJ CAF H4 SINGLE n 1.085 0.0150 0.944 0.0180 +1DJ CAH H5 SINGLE n 1.085 0.0150 0.944 0.0143 +1DJ CAJ H6 SINGLE n 1.092 0.0100 0.997 0.0100 +1DJ OAB H7 SINGLE n 0.972 0.0180 0.848 0.0200 +1DJ CAA H8 SINGLE n 1.044 0.0220 0.953 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -74,33 +98,34 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1DJ CAE CAG CAI 120.256 1.50 -1DJ CAE CAG H1 119.878 1.50 -1DJ CAI CAG H1 119.866 1.50 -1DJ CAG CAE CAD 120.307 1.50 -1DJ CAG CAE H2 119.801 1.50 -1DJ CAD CAE H2 119.892 1.50 -1DJ CAE CAD CAF 120.025 1.50 -1DJ CAE CAD H3 119.988 1.50 -1DJ CAF CAD H3 119.988 1.50 -1DJ CAD CAF CAH 120.307 1.50 -1DJ CAD CAF H4 119.892 1.50 -1DJ CAH CAF H4 119.801 1.50 -1DJ CAI CAH CAF 120.256 1.50 -1DJ CAI CAH H5 119.866 1.50 -1DJ CAF CAH H5 119.878 1.50 -1DJ CAG CAI CAJ 120.576 2.05 -1DJ CAG CAI CAH 118.849 1.50 -1DJ CAJ CAI CAH 120.576 2.05 -1DJ CAC CAJ CAI 110.391 2.26 -1DJ CAC CAJ OAB 109.984 1.89 -1DJ CAC CAJ H6 109.370 1.50 -1DJ CAI CAJ OAB 110.009 2.52 -1DJ CAI CAJ H6 108.730 1.50 -1DJ OAB CAJ H6 107.894 3.00 -1DJ CAJ OAB H7 107.832 2.71 -1DJ CAA CAC CAJ 180.000 3.00 -1DJ CAC CAA H8 179.421 1.53 +1DJ CAE CAG CAI 120.227 1.50 +1DJ CAE CAG H1 119.900 1.50 +1DJ CAI CAG H1 119.873 1.50 +1DJ CAG CAE CAD 120.337 1.50 +1DJ CAG CAE H2 119.776 1.50 +1DJ CAD CAE H2 119.886 1.50 +1DJ CAE CAD CAF 120.030 1.50 +1DJ CAE CAD H3 119.985 1.50 +1DJ CAF CAD H3 119.985 1.50 +1DJ CAD CAF CAH 120.337 1.50 +1DJ CAD CAF H4 119.886 1.50 +1DJ CAH CAF H4 119.776 1.50 +1DJ CAI CAH CAF 120.227 1.50 +1DJ CAI CAH H5 119.873 1.50 +1DJ CAF CAH H5 119.900 1.50 +1DJ CAG CAI CAJ 120.580 3.00 +1DJ CAG CAI CAH 118.841 1.50 +1DJ CAJ CAI CAH 120.580 3.00 +1DJ CAC CAJ CAI 112.150 2.86 +1DJ CAC CAJ OAB 109.662 3.00 +1DJ CAC CAJ H6 108.777 1.50 +1DJ CAI CAJ OAB 109.606 3.00 +1DJ CAI CAJ H6 108.892 1.50 +1DJ OAB CAJ H6 108.203 3.00 +1DJ CAJ OAB H7 107.353 3.00 +1DJ CAA CAC CAJ 180.000 3.00 +1DJ CAC CAA H8 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -111,15 +136,15 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1DJ const_sp2_sp2_1 CAD CAE CAG CAI 0.000 5.0 2 -1DJ const_22 CAE CAG CAI CAJ 180.000 10.0 2 -1DJ const_sp2_sp2_5 CAF CAD CAE CAG 0.000 5.0 2 -1DJ const_sp2_sp2_9 CAE CAD CAF CAH 0.000 5.0 2 -1DJ const_13 CAD CAF CAH CAI 0.000 10.0 2 -1DJ const_18 CAF CAH CAI CAJ 180.000 10.0 2 -1DJ sp2_sp3_1 CAG CAI CAJ CAC 150.000 10.0 6 -1DJ sp3_sp3_1 CAC CAJ OAB H7 180.000 10.0 3 -1DJ other_tor_1 H8 CAA CAC CAJ 180.000 10.0 1 +1DJ const_0 CAD CAE CAG CAI 0.000 0.0 1 +1DJ const_1 CAE CAG CAI CAJ 180.000 0.0 1 +1DJ const_2 CAF CAD CAE CAG 0.000 0.0 1 +1DJ const_3 CAE CAD CAF CAH 0.000 0.0 1 +1DJ const_4 CAD CAF CAH CAI 0.000 0.0 1 +1DJ const_5 CAF CAH CAI CAJ 180.000 0.0 1 +1DJ sp2_sp3_1 CAG CAI CAJ CAC 150.000 20.0 6 +1DJ sp3_sp3_1 CAC CAJ OAB H7 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -128,43 +153,58 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1DJ chir_1 CAJ OAB CAC CAI positive +1DJ chir_1 CAJ OAB CAC CAI positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1DJ plan-1 CAD 0.020 -1DJ plan-1 CAE 0.020 -1DJ plan-1 CAF 0.020 -1DJ plan-1 CAG 0.020 -1DJ plan-1 CAH 0.020 -1DJ plan-1 CAI 0.020 -1DJ plan-1 CAJ 0.020 -1DJ plan-1 H1 0.020 -1DJ plan-1 H2 0.020 -1DJ plan-1 H3 0.020 -1DJ plan-1 H4 0.020 -1DJ plan-1 H5 0.020 +1DJ plan-1 CAD 0.020 +1DJ plan-1 CAE 0.020 +1DJ plan-1 CAF 0.020 +1DJ plan-1 CAG 0.020 +1DJ plan-1 CAH 0.020 +1DJ plan-1 CAI 0.020 +1DJ plan-1 CAJ 0.020 +1DJ plan-1 H1 0.020 +1DJ plan-1 H2 0.020 +1DJ plan-1 H3 0.020 +1DJ plan-1 H4 0.020 +1DJ plan-1 H5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1DJ ring-1 CAG YES +1DJ ring-1 CAE YES +1DJ ring-1 CAD YES +1DJ ring-1 CAF YES +1DJ ring-1 CAH YES +1DJ ring-1 CAI YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1DJ SMILES ACDLabs 12.01 C(#C)C(O)c1ccccc1 -1DJ InChI InChI 1.03 InChI=1S/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h1,3-7,9-10H/t9-/m1/s1 -1DJ InChIKey InChI 1.03 UIGLAZDLBZDVBL-SECBINFHSA-N -1DJ SMILES_CANONICAL CACTVS 3.370 O[C@H](C#C)c1ccccc1 -1DJ SMILES CACTVS 3.370 O[CH](C#C)c1ccccc1 -1DJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C#C[C@H](c1ccccc1)O -1DJ SMILES "OpenEye OEToolkits" 1.7.6 C#CC(c1ccccc1)O +1DJ SMILES ACDLabs 12.01 "C(#C)C(O)c1ccccc1" +1DJ InChI InChI 1.03 "InChI=1S/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h1,3-7,9-10H/t9-/m1/s1" +1DJ InChIKey InChI 1.03 UIGLAZDLBZDVBL-SECBINFHSA-N +1DJ SMILES_CANONICAL CACTVS 3.370 "O[C@H](C#C)c1ccccc1" +1DJ SMILES CACTVS 3.370 "O[CH](C#C)c1ccccc1" +1DJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C#C[C@H](c1ccccc1)O" +1DJ SMILES "OpenEye OEToolkits" 1.7.6 "C#CC(c1ccccc1)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1DJ acedrg 243 "dictionary generator" -1DJ acedrg_database 11 "data source" -1DJ rdkit 2017.03.2 "Chemoinformatics tool" -1DJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1DJ acedrg 326 "dictionary generator" +1DJ acedrg_database 12 "data source" +1DJ rdkit 2023.03.3 "Chemoinformatics tool" +1DJ servalcat 0.4.120 'optimization tool' diff --git a/1/1EV.cif b/1/1EV.cif index 4154e938c..004047326 100644 --- a/1/1EV.cif +++ b/1/1EV.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,137 +7,197 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1EV 1EV 3,5-bis[2-(6-amino-4-methylpyridin-2-yl)ethyl]benzonitrile NON-POLYMER 53 28 . -# +1EV 1EV "3,5-bis[2-(6-amino-4-methylpyridin-2-yl)ethyl]benzonitrile" NON-POLYMER 53 28 . + data_comp_1EV -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1EV N10 N NSP 0 5.908 -3.221 26.383 -1EV C10 C CSP 0 6.253 -2.211 25.957 -1EV C11 C CR6 0 6.679 -0.924 25.469 -1EV C16 C CR16 0 5.873 0.196 25.645 -1EV C12 C CR16 0 7.901 -0.789 24.817 -1EV C13 C CR6 0 8.329 0.443 24.339 -1EV C09 C CH2 0 9.656 0.582 23.632 -1EV C08 C CH2 0 10.795 1.030 24.564 -1EV C06 C CR6 0 12.120 1.135 23.852 -1EV N01 N NRD6 0 13.039 0.189 24.148 -1EV C02 C CR6 0 14.246 0.231 23.542 -1EV N02 N NH2 0 15.130 -0.723 23.861 -1EV C03 C CR16 0 14.569 1.236 22.609 -1EV C04 C CR6 0 13.626 2.206 22.305 -1EV C05 C CR16 0 12.389 2.147 22.939 -1EV C07 C CH3 0 13.942 3.296 21.309 -1EV C14 C CR16 0 7.498 1.550 24.531 -1EV C15 C CR6 0 6.265 1.445 25.182 -1EV C29 C CH2 0 5.386 2.657 25.377 -1EV C28 C CH2 0 5.737 3.465 26.638 -1EV C26 C CR6 0 4.850 4.671 26.820 -1EV N21 N NRD6 0 5.435 5.879 26.665 -1EV C22 C CR6 0 4.689 6.994 26.817 -1EV N22 N NH2 0 5.304 8.168 26.656 -1EV C23 C CR16 0 3.318 6.932 27.131 -1EV C24 C CR6 0 2.718 5.693 27.290 -1EV C27 C CH3 0 1.251 5.587 27.627 -1EV C25 C CR16 0 3.500 4.553 27.131 -1EV H1 H H 0 5.043 0.113 26.087 -1EV H2 H H 0 8.453 -1.544 24.693 -1EV H3 H H 0 9.566 1.237 22.905 -1EV H4 H H 0 9.898 -0.282 23.229 -1EV H5 H H 0 10.876 0.391 25.303 -1EV H6 H H 0 10.574 1.906 24.943 -1EV H7 H H 0 14.939 -1.307 24.488 -1EV H8 H H 0 15.901 -0.762 23.443 -1EV H9 H H 0 15.415 1.253 22.193 -1EV H10 H H 0 11.735 2.798 22.744 -1EV H11 H H 0 13.181 3.891 21.221 -1EV H12 H H 0 14.141 2.899 20.445 -1EV H13 H H 0 14.712 3.802 21.614 -1EV H14 H H 0 7.776 2.390 24.212 -1EV H15 H H 0 4.448 2.367 25.438 -1EV H16 H H 0 5.467 3.243 24.592 -1EV H17 H H 0 6.671 3.758 26.582 -1EV H18 H H 0 5.646 2.888 27.425 -1EV H19 H H 0 4.932 8.792 26.165 -1EV H20 H H 0 6.079 8.311 27.042 -1EV H21 H H 0 2.811 7.720 27.234 -1EV H22 H H 0 0.978 6.366 28.139 -1EV H23 H H 0 1.095 4.785 28.153 -1EV H24 H H 0 0.731 5.542 26.809 -1EV H25 H H 0 3.107 3.702 27.235 +1EV N10 N10 N NSP 0 5.983 -3.159 26.588 +1EV C10 C10 C CSP 0 6.314 -2.159 26.144 +1EV C11 C11 C CR6 0 6.732 -0.896 25.583 +1EV C16 C16 C CR16 0 5.906 0.215 25.687 +1EV C12 C12 C CR16 0 7.959 -0.795 24.942 +1EV C13 C13 C CR6 0 8.378 0.419 24.395 +1EV C09 C09 C CH2 0 9.713 0.536 23.694 +1EV C08 C08 C CH2 0 10.848 0.990 24.633 +1EV C06 C06 C CR6 0 12.180 1.102 23.927 +1EV N01 N01 N N20 0 12.945 -0.010 23.922 +1EV C02 C02 C CR6 0 14.147 0.026 23.308 +1EV N02 N02 N NH2 0 14.866 -1.110 23.334 +1EV C03 C03 C CR16 0 14.618 1.203 22.673 +1EV C04 C04 C CR6 0 13.830 2.338 22.679 +1EV C05 C05 C CR16 0 12.599 2.272 23.321 +1EV C07 C07 C CH3 0 14.298 3.606 22.017 +1EV C14 C14 C CR16 0 7.530 1.518 24.511 +1EV C15 C15 C CR6 0 6.295 1.443 25.151 +1EV C29 C29 C CH2 0 5.401 2.658 25.260 +1EV C28 C28 C CH2 0 5.648 3.471 26.546 +1EV C26 C26 C CR6 0 4.740 4.674 26.660 +1EV N21 N21 N N20 0 5.192 5.816 26.103 +1EV C22 C22 C CR6 0 4.427 6.926 26.172 +1EV N22 N22 N NH2 0 4.928 8.035 25.601 +1EV C23 C23 C CR16 0 3.163 6.913 26.815 +1EV C24 C24 C CR6 0 2.705 5.742 27.386 +1EV C27 C27 C CH3 0 1.367 5.690 28.074 +1EV C25 C25 C CR16 0 3.513 4.615 27.297 +1EV H1 H1 H H 0 5.071 0.146 26.124 +1EV H2 H2 H H 0 8.521 -1.551 24.871 +1EV H3 H3 H H 0 9.953 -0.334 23.301 +1EV H4 H4 H H 0 9.636 1.179 22.953 +1EV H5 H5 H H 0 10.612 1.864 25.022 +1EV H6 H6 H H 0 10.932 0.344 25.371 +1EV H7 H7 H H 0 14.549 -1.822 23.734 +1EV H8 H8 H H 0 15.654 -1.144 22.951 +1EV H9 H9 H H 0 15.459 1.210 22.248 +1EV H10 H10 H H 0 12.043 3.033 23.340 +1EV H11 H11 H H 0 13.531 4.116 21.704 +1EV H12 H12 H H 0 14.868 3.391 21.259 +1EV H13 H13 H H 0 14.800 4.140 22.655 +1EV H14 H14 H H 0 7.805 2.347 24.144 +1EV H15 H15 H H 0 4.460 2.373 25.239 +1EV H16 H16 H H 0 5.547 3.241 24.481 +1EV H17 H17 H H 0 6.584 3.778 26.557 +1EV H18 H18 H H 0 5.513 2.886 27.327 +1EV H19 H19 H H 0 5.712 8.014 25.210 +1EV H20 H20 H H 0 4.473 8.785 25.616 +1EV H21 H21 H H 0 2.642 7.697 26.854 +1EV H22 H22 H H 0 1.172 6.552 28.480 +1EV H23 H23 H H 0 1.379 5.007 28.766 +1EV H24 H24 H H 0 0.676 5.477 27.425 +1EV H25 H25 H H 0 3.224 3.802 27.678 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1EV N10 N(CC[6a]) +1EV C10 C(C[6a]C[6a]2)(N) +1EV C11 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|C<4>} +1EV C16 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +1EV C12 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +1EV C13 C[6a](C[6a]C[6a]H)2(CCHH){1|C<2>,1|C<3>,1|C<4>} +1EV C09 C(C[6a]C[6a]2)(CC[6a]HH)(H)2 +1EV C08 C(C[6a]C[6a]N[6a])(CC[6a]HH)(H)2 +1EV C06 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,1|C<4>,1|N<3>} +1EV N01 N[6a](C[6a]C[6a]C)(C[6a]C[6a]N){1|C<3>,2|H<1>} +1EV C02 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHH){1|C<3>,2|C<4>} +1EV N02 N(C[6a]C[6a]N[6a])(H)2 +1EV C03 C[6a](C[6a]C[6a]C)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>} +1EV C04 C[6a](C[6a]C[6a]H)2(CH3){1|C<4>,1|N<2>,1|N<3>} +1EV C05 C[6a](C[6a]C[6a]C)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +1EV C07 C(C[6a]C[6a]2)(H)3 +1EV C14 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +1EV C15 C[6a](C[6a]C[6a]H)2(CCHH){1|C<2>,1|C<3>,1|C<4>} +1EV C29 C(C[6a]C[6a]2)(CC[6a]HH)(H)2 +1EV C28 C(C[6a]C[6a]N[6a])(CC[6a]HH)(H)2 +1EV C26 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,1|C<4>,1|N<3>} +1EV N21 N[6a](C[6a]C[6a]C)(C[6a]C[6a]N){1|C<3>,2|H<1>} +1EV C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHH){1|C<3>,2|C<4>} +1EV N22 N(C[6a]C[6a]N[6a])(H)2 +1EV C23 C[6a](C[6a]C[6a]C)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>} +1EV C24 C[6a](C[6a]C[6a]H)2(CH3){1|C<4>,1|N<2>,1|N<3>} +1EV C27 C(C[6a]C[6a]2)(H)3 +1EV C25 C[6a](C[6a]C[6a]C)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +1EV H1 H(C[6a]C[6a]2) +1EV H2 H(C[6a]C[6a]2) +1EV H3 H(CC[6a]CH) +1EV H4 H(CC[6a]CH) +1EV H5 H(CC[6a]CH) +1EV H6 H(CC[6a]CH) +1EV H7 H(NC[6a]H) +1EV H8 H(NC[6a]H) +1EV H9 H(C[6a]C[6a]2) +1EV H10 H(C[6a]C[6a]2) +1EV H11 H(CC[6a]HH) +1EV H12 H(CC[6a]HH) +1EV H13 H(CC[6a]HH) +1EV H14 H(C[6a]C[6a]2) +1EV H15 H(CC[6a]CH) +1EV H16 H(CC[6a]CH) +1EV H17 H(CC[6a]CH) +1EV H18 H(CC[6a]CH) +1EV H19 H(NC[6a]H) +1EV H20 H(NC[6a]H) +1EV H21 H(C[6a]C[6a]2) +1EV H22 H(CC[6a]HH) +1EV H23 H(CC[6a]HH) +1EV H24 H(CC[6a]HH) +1EV H25 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1EV C04 C07 SINGLE n 1.509 0.0144 1.509 0.0144 -1EV C03 C04 DOUBLE y 1.383 0.0100 1.383 0.0100 -1EV C04 C05 SINGLE y 1.388 0.0100 1.388 0.0100 -1EV C02 C03 SINGLE y 1.398 0.0169 1.398 0.0169 -1EV C06 C05 DOUBLE y 1.378 0.0181 1.378 0.0181 -1EV C02 N02 SINGLE n 1.335 0.0166 1.335 0.0166 -1EV N01 C02 DOUBLE y 1.343 0.0133 1.343 0.0133 -1EV C06 N01 SINGLE y 1.347 0.0100 1.347 0.0100 -1EV C08 C06 SINGLE n 1.507 0.0100 1.507 0.0100 -1EV C09 C08 SINGLE n 1.538 0.0110 1.538 0.0110 -1EV C13 C09 SINGLE n 1.510 0.0100 1.510 0.0100 -1EV C13 C14 DOUBLE y 1.394 0.0100 1.394 0.0100 -1EV C12 C13 SINGLE y 1.385 0.0100 1.385 0.0100 -1EV C14 C15 SINGLE y 1.394 0.0100 1.394 0.0100 -1EV C11 C12 DOUBLE y 1.388 0.0100 1.388 0.0100 -1EV C15 C29 SINGLE n 1.510 0.0100 1.510 0.0100 -1EV C16 C15 DOUBLE y 1.385 0.0100 1.385 0.0100 -1EV C29 C28 SINGLE n 1.538 0.0110 1.538 0.0110 -1EV C11 C16 SINGLE y 1.388 0.0100 1.388 0.0100 -1EV C10 C11 SINGLE n 1.441 0.0104 1.441 0.0104 -1EV N10 C10 TRIPLE n 1.149 0.0200 1.149 0.0200 -1EV C28 C26 SINGLE n 1.507 0.0100 1.507 0.0100 -1EV C26 N21 DOUBLE y 1.347 0.0100 1.347 0.0100 -1EV N21 C22 SINGLE y 1.343 0.0133 1.343 0.0133 -1EV C26 C25 SINGLE y 1.378 0.0181 1.378 0.0181 -1EV C22 N22 SINGLE n 1.335 0.0166 1.335 0.0166 -1EV C22 C23 DOUBLE y 1.398 0.0169 1.398 0.0169 -1EV C24 C25 DOUBLE y 1.388 0.0100 1.388 0.0100 -1EV C23 C24 SINGLE y 1.383 0.0100 1.383 0.0100 -1EV C24 C27 SINGLE n 1.509 0.0144 1.509 0.0144 -1EV C16 H1 SINGLE n 1.082 0.0130 0.944 0.0123 -1EV C12 H2 SINGLE n 1.082 0.0130 0.944 0.0123 -1EV C09 H3 SINGLE n 1.089 0.0100 0.983 0.0181 -1EV C09 H4 SINGLE n 1.089 0.0100 0.983 0.0181 -1EV C08 H5 SINGLE n 1.089 0.0100 0.980 0.0175 -1EV C08 H6 SINGLE n 1.089 0.0100 0.980 0.0175 -1EV N02 H7 SINGLE n 1.016 0.0100 0.877 0.0200 -1EV N02 H8 SINGLE n 1.016 0.0100 0.877 0.0200 -1EV C03 H9 SINGLE n 1.082 0.0130 0.943 0.0168 -1EV C05 H10 SINGLE n 1.082 0.0130 0.943 0.0168 -1EV C07 H11 SINGLE n 1.089 0.0100 0.971 0.0135 -1EV C07 H12 SINGLE n 1.089 0.0100 0.971 0.0135 -1EV C07 H13 SINGLE n 1.089 0.0100 0.971 0.0135 -1EV C14 H14 SINGLE n 1.082 0.0130 0.941 0.0156 -1EV C29 H15 SINGLE n 1.089 0.0100 0.983 0.0181 -1EV C29 H16 SINGLE n 1.089 0.0100 0.983 0.0181 -1EV C28 H17 SINGLE n 1.089 0.0100 0.980 0.0175 -1EV C28 H18 SINGLE n 1.089 0.0100 0.980 0.0175 -1EV N22 H19 SINGLE n 1.016 0.0100 0.877 0.0200 -1EV N22 H20 SINGLE n 1.016 0.0100 0.877 0.0200 -1EV C23 H21 SINGLE n 1.082 0.0130 0.943 0.0168 -1EV C27 H22 SINGLE n 1.089 0.0100 0.971 0.0135 -1EV C27 H23 SINGLE n 1.089 0.0100 0.971 0.0135 -1EV C27 H24 SINGLE n 1.089 0.0100 0.971 0.0135 -1EV C25 H25 SINGLE n 1.082 0.0130 0.943 0.0168 +1EV C04 C07 SINGLE n 1.503 0.0100 1.503 0.0100 +1EV C03 C04 DOUBLE y 1.381 0.0100 1.381 0.0100 +1EV C04 C05 SINGLE y 1.389 0.0100 1.389 0.0100 +1EV C02 C03 SINGLE y 1.418 0.0100 1.418 0.0100 +1EV C06 C05 DOUBLE y 1.382 0.0102 1.382 0.0102 +1EV C02 N02 SINGLE n 1.338 0.0159 1.338 0.0159 +1EV N01 C02 DOUBLE y 1.349 0.0108 1.349 0.0108 +1EV C06 N01 SINGLE y 1.348 0.0153 1.348 0.0153 +1EV C08 C06 SINGLE n 1.507 0.0176 1.507 0.0176 +1EV C09 C08 SINGLE n 1.539 0.0149 1.539 0.0149 +1EV C13 C09 SINGLE n 1.510 0.0100 1.510 0.0100 +1EV C13 C14 DOUBLE y 1.390 0.0114 1.390 0.0114 +1EV C12 C13 SINGLE y 1.394 0.0140 1.394 0.0140 +1EV C14 C15 SINGLE y 1.390 0.0114 1.390 0.0114 +1EV C11 C12 DOUBLE y 1.389 0.0100 1.389 0.0100 +1EV C15 C29 SINGLE n 1.510 0.0100 1.510 0.0100 +1EV C16 C15 DOUBLE y 1.394 0.0140 1.394 0.0140 +1EV C29 C28 SINGLE n 1.539 0.0149 1.539 0.0149 +1EV C11 C16 SINGLE y 1.389 0.0100 1.389 0.0100 +1EV C10 C11 SINGLE n 1.444 0.0100 1.444 0.0100 +1EV N10 C10 TRIPLE n 1.143 0.0104 1.143 0.0104 +1EV C28 C26 SINGLE n 1.507 0.0176 1.507 0.0176 +1EV C26 N21 DOUBLE y 1.348 0.0153 1.348 0.0153 +1EV N21 C22 SINGLE y 1.349 0.0108 1.349 0.0108 +1EV C26 C25 SINGLE y 1.382 0.0102 1.382 0.0102 +1EV C22 N22 SINGLE n 1.338 0.0159 1.338 0.0159 +1EV C22 C23 DOUBLE y 1.418 0.0100 1.418 0.0100 +1EV C24 C25 DOUBLE y 1.389 0.0100 1.389 0.0100 +1EV C23 C24 SINGLE y 1.381 0.0100 1.381 0.0100 +1EV C24 C27 SINGLE n 1.503 0.0100 1.503 0.0100 +1EV C16 H1 SINGLE n 1.085 0.0150 0.945 0.0132 +1EV C12 H2 SINGLE n 1.085 0.0150 0.945 0.0132 +1EV C09 H3 SINGLE n 1.092 0.0100 0.983 0.0164 +1EV C09 H4 SINGLE n 1.092 0.0100 0.983 0.0164 +1EV C08 H5 SINGLE n 1.092 0.0100 0.984 0.0161 +1EV C08 H6 SINGLE n 1.092 0.0100 0.984 0.0161 +1EV N02 H7 SINGLE n 1.013 0.0120 0.875 0.0200 +1EV N02 H8 SINGLE n 1.013 0.0120 0.875 0.0200 +1EV C03 H9 SINGLE n 1.085 0.0150 0.942 0.0153 +1EV C05 H10 SINGLE n 1.085 0.0150 0.943 0.0200 +1EV C07 H11 SINGLE n 1.092 0.0100 0.972 0.0144 +1EV C07 H12 SINGLE n 1.092 0.0100 0.972 0.0144 +1EV C07 H13 SINGLE n 1.092 0.0100 0.972 0.0144 +1EV C14 H14 SINGLE n 1.085 0.0150 0.947 0.0147 +1EV C29 H15 SINGLE n 1.092 0.0100 0.983 0.0164 +1EV C29 H16 SINGLE n 1.092 0.0100 0.983 0.0164 +1EV C28 H17 SINGLE n 1.092 0.0100 0.984 0.0161 +1EV C28 H18 SINGLE n 1.092 0.0100 0.984 0.0161 +1EV N22 H19 SINGLE n 1.013 0.0120 0.875 0.0200 +1EV N22 H20 SINGLE n 1.013 0.0120 0.875 0.0200 +1EV C23 H21 SINGLE n 1.085 0.0150 0.942 0.0153 +1EV C27 H22 SINGLE n 1.092 0.0100 0.972 0.0144 +1EV C27 H23 SINGLE n 1.092 0.0100 0.972 0.0144 +1EV C27 H24 SINGLE n 1.092 0.0100 0.972 0.0144 +1EV C25 H25 SINGLE n 1.085 0.0150 0.943 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -146,99 +205,100 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1EV C11 C10 N10 177.968 1.50 -1EV C12 C11 C16 119.431 1.50 -1EV C12 C11 C10 120.284 1.50 -1EV C16 C11 C10 120.284 1.50 -1EV C15 C16 C11 121.263 1.50 -1EV C15 C16 H1 118.947 1.50 -1EV C11 C16 H1 119.790 1.50 -1EV C13 C12 C11 121.263 1.50 -1EV C13 C12 H2 118.947 1.50 -1EV C11 C12 H2 119.790 1.50 -1EV C09 C13 C14 120.965 1.50 -1EV C09 C13 C12 120.965 1.50 -1EV C14 C13 C12 118.070 1.50 -1EV C08 C09 C13 113.312 1.99 -1EV C08 C09 H3 108.812 1.50 -1EV C08 C09 H4 108.812 1.50 -1EV C13 C09 H3 109.088 1.58 -1EV C13 C09 H4 109.088 1.58 -1EV H3 C09 H4 107.732 2.63 -1EV C06 C08 C09 112.491 1.83 -1EV C06 C08 H5 108.537 1.89 -1EV C06 C08 H6 108.537 1.89 -1EV C09 C08 H5 109.093 1.50 -1EV C09 C08 H6 109.093 1.50 -1EV H5 C08 H6 108.000 1.50 -1EV C05 C06 N01 121.464 1.50 -1EV C05 C06 C08 122.258 1.50 -1EV N01 C06 C08 116.278 1.50 -1EV C02 N01 C06 118.635 1.50 -1EV C03 C02 N02 120.961 1.50 -1EV C03 C02 N01 121.879 1.50 -1EV N02 C02 N01 117.161 1.55 -1EV C02 N02 H7 119.818 1.59 -1EV C02 N02 H8 119.818 1.59 -1EV H7 N02 H8 120.363 1.85 -1EV C04 C03 C02 119.340 1.50 -1EV C04 C03 H9 120.018 1.50 -1EV C02 C03 H9 120.642 1.50 -1EV C07 C04 C03 120.586 1.50 -1EV C07 C04 C05 120.917 1.50 -1EV C03 C04 C05 118.497 1.50 -1EV C04 C05 C06 120.185 1.50 -1EV C04 C05 H10 119.490 1.50 -1EV C06 C05 H10 120.325 1.50 -1EV C04 C07 H11 109.567 1.50 -1EV C04 C07 H12 109.567 1.50 -1EV C04 C07 H13 109.567 1.50 -1EV H11 C07 H12 109.348 1.50 -1EV H11 C07 H13 109.348 1.50 -1EV H12 C07 H13 109.348 1.50 -1EV C13 C14 C15 121.902 1.50 -1EV C13 C14 H14 119.049 1.50 -1EV C15 C14 H14 119.049 1.50 -1EV C14 C15 C29 120.965 1.50 -1EV C14 C15 C16 118.070 1.50 -1EV C29 C15 C16 120.965 1.50 -1EV C15 C29 C28 113.312 1.99 -1EV C15 C29 H15 109.088 1.58 -1EV C15 C29 H16 109.088 1.58 -1EV C28 C29 H15 108.812 1.50 -1EV C28 C29 H16 108.812 1.50 -1EV H15 C29 H16 107.732 2.63 -1EV C29 C28 C26 112.491 1.83 -1EV C29 C28 H17 109.093 1.50 -1EV C29 C28 H18 109.093 1.50 -1EV C26 C28 H17 108.537 1.89 -1EV C26 C28 H18 108.537 1.89 -1EV H17 C28 H18 108.000 1.50 -1EV C28 C26 N21 116.278 1.50 -1EV C28 C26 C25 122.258 1.50 -1EV N21 C26 C25 121.464 1.50 -1EV C26 N21 C22 118.635 1.50 -1EV N21 C22 N22 117.161 1.55 -1EV N21 C22 C23 121.879 1.50 -1EV N22 C22 C23 120.961 1.50 -1EV C22 N22 H19 119.818 1.59 -1EV C22 N22 H20 119.818 1.59 -1EV H19 N22 H20 120.363 1.85 -1EV C22 C23 C24 119.340 1.50 -1EV C22 C23 H21 120.642 1.50 -1EV C24 C23 H21 120.018 1.50 -1EV C25 C24 C23 118.497 1.50 -1EV C25 C24 C27 120.917 1.50 -1EV C23 C24 C27 120.586 1.50 -1EV C24 C27 H22 109.567 1.50 -1EV C24 C27 H23 109.567 1.50 -1EV C24 C27 H24 109.567 1.50 -1EV H22 C27 H23 109.348 1.50 -1EV H22 C27 H24 109.348 1.50 -1EV H23 C27 H24 109.348 1.50 -1EV C26 C25 C24 120.185 1.50 -1EV C26 C25 H25 120.325 1.50 -1EV C24 C25 H25 119.490 1.50 +1EV C11 C10 N10 180.000 3.00 +1EV C12 C11 C16 120.567 1.50 +1EV C12 C11 C10 119.717 1.50 +1EV C16 C11 C10 119.717 1.50 +1EV C15 C16 C11 120.826 1.50 +1EV C15 C16 H1 119.104 1.50 +1EV C11 C16 H1 120.070 1.50 +1EV C13 C12 C11 120.826 1.50 +1EV C13 C12 H2 119.104 1.50 +1EV C11 C12 H2 120.070 1.50 +1EV C09 C13 C14 120.982 1.50 +1EV C09 C13 C12 120.982 1.50 +1EV C14 C13 C12 118.036 1.50 +1EV C08 C09 C13 111.967 2.51 +1EV C08 C09 H3 108.915 1.50 +1EV C08 C09 H4 108.915 1.50 +1EV C13 C09 H3 109.063 1.50 +1EV C13 C09 H4 109.063 1.50 +1EV H3 C09 H4 107.624 3.00 +1EV C06 C08 C09 112.462 2.67 +1EV C06 C08 H5 108.865 2.78 +1EV C06 C08 H6 108.865 2.78 +1EV C09 C08 H5 109.156 1.50 +1EV C09 C08 H6 109.156 1.50 +1EV H5 C08 H6 108.074 1.50 +1EV C05 C06 N01 121.426 1.50 +1EV C05 C06 C08 122.146 1.86 +1EV N01 C06 C08 116.427 2.16 +1EV C02 N01 C06 118.729 1.50 +1EV C03 C02 N02 121.725 2.92 +1EV C03 C02 N01 121.861 1.50 +1EV N02 C02 N01 116.414 1.50 +1EV C02 N02 H7 119.693 3.00 +1EV C02 N02 H8 119.693 3.00 +1EV H7 N02 H8 120.613 3.00 +1EV C04 C03 C02 119.385 1.50 +1EV C04 C03 H9 120.346 1.50 +1EV C02 C03 H9 120.269 1.50 +1EV C07 C04 C03 120.750 1.50 +1EV C07 C04 C05 121.117 1.50 +1EV C03 C04 C05 118.133 1.50 +1EV C04 C05 C06 120.474 1.50 +1EV C04 C05 H10 119.759 1.50 +1EV C06 C05 H10 119.759 1.50 +1EV C04 C07 H11 109.565 1.50 +1EV C04 C07 H12 109.565 1.50 +1EV C04 C07 H13 109.565 1.50 +1EV H11 C07 H12 109.334 1.91 +1EV H11 C07 H13 109.334 1.91 +1EV H12 C07 H13 109.334 1.91 +1EV C13 C14 C15 121.709 1.50 +1EV C13 C14 H14 119.145 1.50 +1EV C15 C14 H14 119.145 1.50 +1EV C14 C15 C29 120.982 1.50 +1EV C14 C15 C16 118.036 1.50 +1EV C29 C15 C16 120.982 1.50 +1EV C15 C29 C28 111.967 2.51 +1EV C15 C29 H15 109.063 1.50 +1EV C15 C29 H16 109.063 1.50 +1EV C28 C29 H15 108.915 1.50 +1EV C28 C29 H16 108.915 1.50 +1EV H15 C29 H16 107.624 3.00 +1EV C29 C28 C26 112.462 2.67 +1EV C29 C28 H17 109.156 1.50 +1EV C29 C28 H18 109.156 1.50 +1EV C26 C28 H17 108.865 2.78 +1EV C26 C28 H18 108.865 2.78 +1EV H17 C28 H18 108.074 1.50 +1EV C28 C26 N21 116.427 2.16 +1EV C28 C26 C25 122.146 1.86 +1EV N21 C26 C25 121.426 1.50 +1EV C26 N21 C22 118.729 1.50 +1EV N21 C22 N22 116.414 1.50 +1EV N21 C22 C23 121.861 1.50 +1EV N22 C22 C23 121.725 2.92 +1EV C22 N22 H19 119.693 3.00 +1EV C22 N22 H20 119.693 3.00 +1EV H19 N22 H20 120.613 3.00 +1EV C22 C23 C24 119.385 1.50 +1EV C22 C23 H21 120.269 1.50 +1EV C24 C23 H21 120.346 1.50 +1EV C25 C24 C23 118.133 1.50 +1EV C25 C24 C27 121.117 1.50 +1EV C23 C24 C27 120.750 1.50 +1EV C24 C27 H22 109.565 1.50 +1EV C24 C27 H23 109.565 1.50 +1EV C24 C27 H24 109.565 1.50 +1EV H22 C27 H23 109.334 1.91 +1EV H22 C27 H24 109.334 1.91 +1EV H23 C27 H24 109.334 1.91 +1EV C26 C25 C24 120.474 1.50 +1EV C26 C25 H25 119.759 1.50 +1EV C24 C25 H25 119.759 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -249,101 +309,127 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1EV sp2_sp2_1 C03 C02 N02 H7 180.000 5.0 2 -1EV const_15 N02 C02 C03 C04 180.000 10.0 2 -1EV const_10 C02 C03 C04 C07 180.000 10.0 2 -1EV const_sp2_sp2_7 C07 C04 C05 C06 180.000 5.0 2 -1EV sp2_sp3_1 C03 C04 C07 H11 150.000 10.0 6 -1EV const_32 C13 C14 C15 C29 180.000 10.0 2 -1EV sp2_sp3_20 C14 C15 C29 C28 -90.000 10.0 6 -1EV sp3_sp3_10 C26 C28 C29 C15 180.000 10.0 3 -1EV sp2_sp3_26 N21 C26 C28 C29 -90.000 10.0 6 -1EV other_tor_1 N10 C10 C11 C12 90.000 10.0 1 -1EV const_40 C28 C26 N21 C22 180.000 10.0 2 -1EV const_62 C24 C25 C26 C28 180.000 10.0 2 -1EV const_42 N22 C22 N21 C26 180.000 10.0 2 -1EV sp2_sp2_7 N21 C22 N22 H19 0.000 5.0 2 -1EV const_45 N22 C22 C23 C24 180.000 10.0 2 -1EV const_48 C22 C23 C24 C27 180.000 10.0 2 -1EV sp2_sp3_31 C25 C24 C27 H22 150.000 10.0 6 -1EV const_53 C27 C24 C25 C26 180.000 10.0 2 -1EV const_59 C10 C11 C16 C15 180.000 10.0 2 -1EV const_21 C10 C11 C12 C13 180.000 10.0 2 -1EV const_37 C29 C15 C16 C11 180.000 10.0 2 -1EV const_24 C11 C12 C13 C09 180.000 10.0 2 -1EV const_29 C09 C13 C14 C15 180.000 10.0 2 -1EV sp2_sp3_14 C14 C13 C09 C08 -90.000 10.0 6 -1EV sp3_sp3_1 C06 C08 C09 C13 180.000 10.0 3 -1EV sp2_sp3_8 C05 C06 C08 C09 -90.000 10.0 6 -1EV const_sp2_sp2_2 C04 C05 C06 C08 180.000 5.0 2 -1EV const_56 C08 C06 N01 C02 180.000 10.0 2 -1EV const_18 N02 C02 N01 C06 180.000 10.0 2 +1EV sp2_sp2_1 C03 C02 N02 H7 180.000 5.0 2 +1EV const_0 N02 C02 C03 C04 180.000 0.0 1 +1EV const_1 C02 C03 C04 C07 180.000 0.0 1 +1EV const_2 C07 C04 C05 C06 180.000 0.0 1 +1EV sp2_sp3_1 C03 C04 C07 H11 150.000 20.0 6 +1EV const_3 C13 C14 C15 C29 180.000 0.0 1 +1EV sp2_sp3_2 C14 C15 C29 C28 -90.000 20.0 6 +1EV sp3_sp3_1 C26 C28 C29 C15 180.000 10.0 3 +1EV sp2_sp3_3 N21 C26 C28 C29 -90.000 20.0 6 +1EV const_4 C28 C26 N21 C22 180.000 0.0 1 +1EV const_5 C24 C25 C26 C28 180.000 0.0 1 +1EV const_6 N22 C22 N21 C26 180.000 0.0 1 +1EV sp2_sp2_2 N21 C22 N22 H19 0.000 5.0 2 +1EV const_7 N22 C22 C23 C24 180.000 0.0 1 +1EV const_8 C22 C23 C24 C27 180.000 0.0 1 +1EV sp2_sp3_4 C25 C24 C27 H22 150.000 20.0 6 +1EV const_9 C27 C24 C25 C26 180.000 0.0 1 +1EV const_10 C10 C11 C16 C15 180.000 0.0 1 +1EV const_11 C10 C11 C12 C13 180.000 0.0 1 +1EV const_12 C29 C15 C16 C11 180.000 0.0 1 +1EV const_13 C11 C12 C13 C09 180.000 0.0 1 +1EV const_14 C09 C13 C14 C15 180.000 0.0 1 +1EV sp2_sp3_5 C14 C13 C09 C08 -90.000 20.0 6 +1EV sp3_sp3_2 C06 C08 C09 C13 180.000 10.0 3 +1EV sp2_sp3_6 C05 C06 C08 C09 -90.000 20.0 6 +1EV const_15 C04 C05 C06 C08 180.000 0.0 1 +1EV const_16 C08 C06 N01 C02 180.000 0.0 1 +1EV const_17 N02 C02 N01 C06 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1EV plan-1 C02 0.020 -1EV plan-1 C03 0.020 -1EV plan-1 C04 0.020 -1EV plan-1 C05 0.020 -1EV plan-1 C06 0.020 -1EV plan-1 C07 0.020 -1EV plan-1 C08 0.020 -1EV plan-1 H10 0.020 -1EV plan-1 H9 0.020 -1EV plan-1 N01 0.020 -1EV plan-1 N02 0.020 -1EV plan-2 C09 0.020 -1EV plan-2 C10 0.020 -1EV plan-2 C11 0.020 -1EV plan-2 C12 0.020 -1EV plan-2 C13 0.020 -1EV plan-2 C14 0.020 -1EV plan-2 C15 0.020 -1EV plan-2 C16 0.020 -1EV plan-2 C29 0.020 -1EV plan-2 H1 0.020 -1EV plan-2 H14 0.020 -1EV plan-2 H2 0.020 -1EV plan-3 C22 0.020 -1EV plan-3 C23 0.020 -1EV plan-3 C24 0.020 -1EV plan-3 C25 0.020 -1EV plan-3 C26 0.020 -1EV plan-3 C27 0.020 -1EV plan-3 C28 0.020 -1EV plan-3 H21 0.020 -1EV plan-3 H25 0.020 -1EV plan-3 N21 0.020 -1EV plan-3 N22 0.020 -1EV plan-4 C02 0.020 -1EV plan-4 H7 0.020 -1EV plan-4 H8 0.020 -1EV plan-4 N02 0.020 -1EV plan-5 C22 0.020 -1EV plan-5 H19 0.020 -1EV plan-5 H20 0.020 -1EV plan-5 N22 0.020 +1EV plan-1 C02 0.020 +1EV plan-1 C03 0.020 +1EV plan-1 C04 0.020 +1EV plan-1 C05 0.020 +1EV plan-1 C06 0.020 +1EV plan-1 C07 0.020 +1EV plan-1 C08 0.020 +1EV plan-1 H10 0.020 +1EV plan-1 H9 0.020 +1EV plan-1 N01 0.020 +1EV plan-1 N02 0.020 +1EV plan-2 C09 0.020 +1EV plan-2 C10 0.020 +1EV plan-2 C11 0.020 +1EV plan-2 C12 0.020 +1EV plan-2 C13 0.020 +1EV plan-2 C14 0.020 +1EV plan-2 C15 0.020 +1EV plan-2 C16 0.020 +1EV plan-2 C29 0.020 +1EV plan-2 H1 0.020 +1EV plan-2 H14 0.020 +1EV plan-2 H2 0.020 +1EV plan-3 C22 0.020 +1EV plan-3 C23 0.020 +1EV plan-3 C24 0.020 +1EV plan-3 C25 0.020 +1EV plan-3 C26 0.020 +1EV plan-3 C27 0.020 +1EV plan-3 C28 0.020 +1EV plan-3 H21 0.020 +1EV plan-3 H25 0.020 +1EV plan-3 N21 0.020 +1EV plan-3 N22 0.020 +1EV plan-4 C02 0.020 +1EV plan-4 H7 0.020 +1EV plan-4 H8 0.020 +1EV plan-4 N02 0.020 +1EV plan-5 C22 0.020 +1EV plan-5 H19 0.020 +1EV plan-5 H20 0.020 +1EV plan-5 N22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1EV ring-1 C06 YES +1EV ring-1 N01 YES +1EV ring-1 C02 YES +1EV ring-1 C03 YES +1EV ring-1 C04 YES +1EV ring-1 C05 YES +1EV ring-2 C11 YES +1EV ring-2 C16 YES +1EV ring-2 C12 YES +1EV ring-2 C13 YES +1EV ring-2 C14 YES +1EV ring-2 C15 YES +1EV ring-3 C26 YES +1EV ring-3 N21 YES +1EV ring-3 C22 YES +1EV ring-3 C23 YES +1EV ring-3 C24 YES +1EV ring-3 C25 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1EV SMILES ACDLabs 12.01 N#Cc1cc(cc(c1)CCc2nc(N)cc(c2)C)CCc3nc(N)cc(c3)C -1EV InChI InChI 1.03 InChI=1S/C23H25N5/c1-15-7-20(27-22(25)9-15)5-3-17-11-18(13-19(12-17)14-24)4-6-21-8-16(2)10-23(26)28-21/h7-13H,3-6H2,1-2H3,(H2,25,27)(H2,26,28) -1EV InChIKey InChI 1.03 IXUSJKAERUMZME-UHFFFAOYSA-N -1EV SMILES_CANONICAL CACTVS 3.370 Cc1cc(N)nc(CCc2cc(CCc3cc(C)cc(N)n3)cc(c2)C#N)c1 -1EV SMILES CACTVS 3.370 Cc1cc(N)nc(CCc2cc(CCc3cc(C)cc(N)n3)cc(c2)C#N)c1 -1EV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCc3cc(cc(n3)N)C -1EV SMILES "OpenEye OEToolkits" 1.7.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCc3cc(cc(n3)N)C +1EV SMILES ACDLabs 12.01 "N#Cc1cc(cc(c1)CCc2nc(N)cc(c2)C)CCc3nc(N)cc(c3)C" +1EV InChI InChI 1.03 "InChI=1S/C23H25N5/c1-15-7-20(27-22(25)9-15)5-3-17-11-18(13-19(12-17)14-24)4-6-21-8-16(2)10-23(26)28-21/h7-13H,3-6H2,1-2H3,(H2,25,27)(H2,26,28)" +1EV InChIKey InChI 1.03 IXUSJKAERUMZME-UHFFFAOYSA-N +1EV SMILES_CANONICAL CACTVS 3.370 "Cc1cc(N)nc(CCc2cc(CCc3cc(C)cc(N)n3)cc(c2)C#N)c1" +1EV SMILES CACTVS 3.370 "Cc1cc(N)nc(CCc2cc(CCc3cc(C)cc(N)n3)cc(c2)C#N)c1" +1EV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCc3cc(cc(n3)N)C" +1EV SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCc3cc(cc(n3)N)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1EV acedrg 243 "dictionary generator" -1EV acedrg_database 11 "data source" -1EV rdkit 2017.03.2 "Chemoinformatics tool" -1EV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1EV acedrg 326 "dictionary generator" +1EV acedrg_database 12 "data source" +1EV rdkit 2023.03.3 "Chemoinformatics tool" +1EV servalcat 0.4.120 'optimization tool' diff --git a/1/1FA.cif b/1/1FA.cif index ae6705158..e762bb33c 100644 --- a/1/1FA.cif +++ b/1/1FA.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,169 +7,244 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1FA 1FA "[(7-{[2-(3-MORPHOLIN-4-YLPROP-1-YN-1-YL)-6-{[4-(TRIFLUOROMETHYL)PHENYL]ETHYNYL}PYRIDIN-4-YL]THIO}-2,3-DIHYDRO-1H-INDEN-4-YL)OXY]ACETIC ACID" NON-POLYMER 68 42 . -# +1FA 1FA "[(7-{[2-(3-MORPHOLIN-4-YLPROP-1-YN-1-YL)-6-{[4-(TRIFLUOROMETHYL)PHENYL]ETHYNYL}PYRIDIN-4-YL]THIO}-2,3-DIHYDRO-1H-INDEN-4-YL)OXY]ACETIC ACID" NON-POLYMER 68 42 . + data_comp_1FA -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1FA F25 F F 0 -40.782 9.452 24.942 -1FA C24 C CT 0 -40.159 10.493 24.396 -1FA F27 F F 0 -39.116 10.743 25.181 -1FA F26 F F 0 -40.987 11.522 24.554 -1FA C21 C CR6 0 -39.763 10.267 22.968 -1FA C22 C CR16 0 -39.651 11.345 22.098 -1FA C23 C CR16 0 -39.284 11.143 20.791 -1FA C20 C CR16 0 -39.492 8.983 22.511 -1FA C19 C CR16 0 -39.122 8.784 21.189 -1FA C18 C CR6 0 -39.013 9.862 20.309 -1FA C17 C CSP 0 -38.630 9.661 18.938 -1FA C16 C CSP 0 -38.211 9.546 17.819 -1FA C3 C CR6 0 -37.671 9.506 16.490 -1FA C4 C CR16 0 -37.897 10.551 15.586 -1FA N2 N NRD6 0 -36.937 8.417 16.165 -1FA C1 C CR6 0 -36.412 8.343 14.920 -1FA C7 C CSP 0 -35.635 7.173 14.618 -1FA C8 C CSP 0 -34.917 6.273 14.228 -1FA C9 C CH2 0 -33.853 5.331 13.854 -1FA N10 N NT 0 -32.808 5.882 12.991 -1FA C11 C CH2 0 -31.904 6.851 13.640 -1FA C12 C CH2 0 -32.351 8.282 13.470 -1FA O13 O O2 0 -32.607 8.602 12.110 -1FA C14 C CH2 0 -33.633 7.770 11.588 -1FA C15 C CH2 0 -33.265 6.308 11.654 -1FA C6 C CR16 0 -36.598 9.354 13.970 -1FA C5 C CR6 0 -37.355 10.474 14.305 -1FA S28 S S2 0 -37.612 11.775 13.129 -1FA C29 C CR6 0 -36.218 12.739 12.613 -1FA C30 C CR16 0 -35.638 12.517 11.365 -1FA C31 C CR16 0 -34.537 13.273 10.956 -1FA C34 C CR56 0 -35.688 13.720 13.454 -1FA C35 C CH2 0 -36.137 14.136 14.833 -1FA C36 C CH2 0 -35.392 15.456 15.069 -1FA C37 C CH2 0 -34.196 15.466 14.109 -1FA C33 C CR56 0 -34.591 14.473 13.046 -1FA C32 C CR6 0 -34.006 14.255 11.791 -1FA O38 O O2 0 -32.925 15.028 11.446 -1FA C39 C CH2 0 -31.632 14.587 11.838 -1FA C40 C C 0 -31.100 13.508 10.908 -1FA O42 O O 0 -30.426 13.882 9.928 -1FA O41 O OC -1 -31.375 12.325 11.190 -1FA H22 H H 0 -39.828 12.222 22.397 -1FA H23 H H 0 -39.215 11.881 20.210 -1FA H20 H H 0 -39.559 8.242 23.090 -1FA H19 H H 0 -38.943 7.912 20.884 -1FA H4 H H 0 -38.411 11.300 15.834 -1FA H91 H H 0 -34.266 4.561 13.399 -1FA H92 H H 0 -33.439 4.983 14.677 -1FA H111 H H 0 -31.839 6.648 14.599 -1FA H112 H H 0 -31.005 6.752 13.254 -1FA H121 H H 0 -31.651 8.875 13.808 -1FA H122 H H 0 -33.158 8.439 14.000 -1FA H141 H H 0 -33.793 8.015 10.655 -1FA H142 H H 0 -34.461 7.924 12.084 -1FA H151 H H 0 -34.045 5.770 11.390 -1FA H152 H H 0 -32.550 6.131 11.004 -1FA H6 H H 0 -36.221 9.282 13.110 -1FA H30 H H 0 -35.988 11.861 10.799 -1FA H31 H H 0 -34.149 13.118 10.107 -1FA H351 H H 0 -37.113 14.267 14.864 -1FA H352 H H 0 -35.889 13.461 15.506 -1FA H361 H H 0 -35.084 15.513 16.000 -1FA H362 H H 0 -35.983 16.219 14.888 -1FA H371 H H 0 -33.369 15.188 14.566 -1FA H372 H H 0 -34.056 16.362 13.724 -1FA H391 H H 0 -31.665 14.238 12.747 -1FA H392 H H 0 -31.019 15.343 11.831 +1FA F25 F25 F F 0 -2.233 10.065 2.232 +1FA C24 C24 C CT 0 -3.322 9.345 2.014 +1FA F27 F27 F F 0 -4.065 10.063 1.191 +1FA F26 F26 F F 0 -3.952 9.371 3.179 +1FA C21 C21 C CR6 0 -3.042 7.966 1.489 +1FA C22 C22 C CR16 0 -2.002 7.767 0.592 +1FA C23 C23 C CR16 0 -1.743 6.512 0.103 +1FA C20 C20 C CR16 0 -3.829 6.892 1.876 +1FA C19 C19 C CR16 0 -3.565 5.630 1.381 +1FA C18 C18 C CR6 0 -2.520 5.421 0.486 +1FA C17 C17 C CSP 0 -2.248 4.108 -0.026 +1FA C16 C16 C CSP 0 -2.019 3.006 -0.431 +1FA C3 C3 C CR6 0 -1.718 1.676 -0.889 +1FA C4 C4 C CR16 0 -0.674 1.453 -1.786 +1FA N2 N2 N N20 0 -2.461 0.676 -0.376 +1FA C1 C1 C CR6 0 -2.200 -0.574 -0.797 +1FA C7 C7 C CSP 0 -2.976 -1.650 -0.226 +1FA C8 C8 C CSP 0 -3.443 -2.633 0.276 +1FA C9 C9 C CH2 0 -3.889 -3.900 0.897 +1FA N10 N10 N N30 0 -3.372 -5.129 0.252 +1FA C11 C11 C CH2 0 -1.896 -5.380 0.449 +1FA C12 C12 C CH2 0 -1.589 -6.104 1.743 +1FA O13 O13 O O2 0 -2.380 -7.286 1.905 +1FA C14 C14 C CH2 0 -3.785 -7.029 1.838 +1FA C15 C15 C CH2 0 -4.177 -6.368 0.535 +1FA C6 C6 C CR16 0 -1.191 -0.861 -1.707 +1FA C5 C5 C CR6 0 -0.477 0.174 -2.284 +1FA S28 S28 S S2 0 0.782 -0.509 -3.335 +1FA C29 C29 C CR6 0 2.337 -0.029 -2.620 +1FA C30 C30 C CR16 0 2.670 1.190 -2.043 +1FA C31 C31 C CR16 0 3.905 1.396 -1.463 +1FA C34 C34 C CR56 0 3.213 -1.102 -2.443 +1FA C35 C35 C CH2 0 3.061 -2.535 -2.890 +1FA C36 C36 C CH2 0 4.211 -3.250 -2.186 +1FA C37 C37 C CH2 0 5.241 -2.184 -1.822 +1FA C33 C33 C CR56 0 4.445 -0.904 -1.840 +1FA C32 C32 C CR6 0 4.821 0.351 -1.350 +1FA O38 O38 O O 0 6.085 0.291 -0.776 +1FA C39 C39 C CH2 0 6.583 1.380 -0.002 +1FA C40 C40 C C 0 7.756 0.931 0.852 +1FA O42 O42 O O 0 7.526 0.673 2.055 +1FA O41 O41 O OC -1 8.871 0.849 0.292 +1FA H22 H22 H H 0 -1.464 8.493 0.320 +1FA H23 H23 H H 0 -1.031 6.387 -0.502 +1FA H20 H20 H H 0 -4.543 7.015 2.481 +1FA H19 H19 H H 0 -4.101 4.902 1.651 +1FA H4 H4 H H 0 -0.197 2.181 -2.151 +1FA H91 H91 H H 0 -4.870 -3.911 0.885 +1FA H92 H92 H H 0 -3.633 -3.892 1.845 +1FA H111 H111 H H 0 -1.405 -4.530 0.433 +1FA H112 H112 H H 0 -1.565 -5.920 -0.302 +1FA H121 H121 H H 0 -1.745 -5.497 2.501 +1FA H122 H122 H H 0 -0.641 -6.356 1.749 +1FA H141 H141 H H 0 -4.053 -6.456 2.592 +1FA H142 H142 H H 0 -4.266 -7.879 1.921 +1FA H151 H151 H H 0 -4.043 -7.007 -0.198 +1FA H152 H152 H H 0 -5.135 -6.150 0.559 +1FA H6 H6 H H 0 -1.027 -1.753 -1.973 +1FA H30 H30 H H 0 2.088 1.911 -2.149 +1FA H31 H31 H H 0 4.125 2.256 -1.143 +1FA H351 H351 H H 0 3.139 -2.612 -3.868 +1FA H352 H352 H H 0 2.196 -2.910 -2.610 +1FA H361 H361 H H 0 4.610 -3.923 -2.781 +1FA H362 H362 H H 0 3.886 -3.702 -1.376 +1FA H371 H371 H H 0 5.973 -2.156 -2.481 +1FA H372 H372 H H 0 5.624 -2.352 -0.930 +1FA H391 H391 H H 0 5.882 1.730 0.582 +1FA H392 H392 H H 0 6.873 2.103 -0.592 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1FA F25 F(CC[6a]FF) +1FA C24 C(C[6a]C[6a]2)(F)3 +1FA F27 F(CC[6a]FF) +1FA F26 F(CC[6a]FF) +1FA C21 C[6a](C[6a]C[6a]H)2(CF3){1|C<3>,2|H<1>} +1FA C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +1FA C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +1FA C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +1FA C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +1FA C18 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +1FA C17 C(C[6a]C[6a]2)(CC[6a]) +1FA C16 C(C[6a]C[6a]N[6a])(CC[6a]) +1FA C3 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC){1|C<2>,1|C<3>,1|S<2>} +1FA C4 C[6a](C[6a]C[6a]S)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +1FA N2 N[6a](C[6a]C[6a]C)2{1|C<3>,2|H<1>} +1FA C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC){1|C<2>,1|C<3>,1|S<2>} +1FA C7 C(C[6a]C[6a]N[6a])(CC) +1FA C8 C(CN[6]HH)(CC[6a]) +1FA C9 C(N[6]C[6]2)(CC)(H)2 +1FA N10 N[6](C[6]C[6]HH)2(CCHH){1|O<2>,4|H<1>} +1FA C11 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +1FA C12 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +1FA O13 O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +1FA C14 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +1FA C15 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +1FA C6 C[6a](C[6a]C[6a]S)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +1FA C5 C[6a](C[6a]C[6a]H)2(SC[6a]){1|N<2>,2|C<2>} +1FA S28 S(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2) +1FA C29 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|C<4>,3|H<1>} +1FA C30 C[6a](C[6a]C[5,6a]S)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|O<2>} +1FA C31 C[6a](C[6a]C[5,6a]O)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|S<2>} +1FA C34 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]S)(C[5]C[5]HH){1|C<3>,1|O<2>,5|H<1>} +1FA C35 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(H)2{1|S<2>,2|C<3>,2|H<1>} +1FA C36 C[5](C[5]C[5,6a]HH)2(H)2{2|C<3>} +1FA C37 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(H)2{1|O<2>,2|C<3>,2|H<1>} +1FA C33 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]O)(C[5]C[5]HH){1|C<3>,1|S<2>,5|H<1>} +1FA C32 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(OC){1|C<3>,2|C<4>,3|H<1>} +1FA O38 O(C[6a]C[5,6a]C[6a])(CCHH) +1FA C39 C(OC[6a])(COO)(H)2 +1FA C40 C(CHHO)(O)2 +1FA O42 O(CCO) +1FA O41 O(CCO) +1FA H22 H(C[6a]C[6a]2) +1FA H23 H(C[6a]C[6a]2) +1FA H20 H(C[6a]C[6a]2) +1FA H19 H(C[6a]C[6a]2) +1FA H4 H(C[6a]C[6a]2) +1FA H91 H(CN[6]CH) +1FA H92 H(CN[6]CH) +1FA H111 H(C[6]C[6]N[6]H) +1FA H112 H(C[6]C[6]N[6]H) +1FA H121 H(C[6]C[6]O[6]H) +1FA H122 H(C[6]C[6]O[6]H) +1FA H141 H(C[6]C[6]O[6]H) +1FA H142 H(C[6]C[6]O[6]H) +1FA H151 H(C[6]C[6]N[6]H) +1FA H152 H(C[6]C[6]N[6]H) +1FA H6 H(C[6a]C[6a]2) +1FA H30 H(C[6a]C[6a]2) +1FA H31 H(C[6a]C[6a]2) +1FA H351 H(C[5]C[5,6a]C[5]H) +1FA H352 H(C[5]C[5,6a]C[5]H) +1FA H361 H(C[5]C[5]2H) +1FA H362 H(C[5]C[5]2H) +1FA H371 H(C[5]C[5,6a]C[5]H) +1FA H372 H(C[5]C[5,6a]C[5]H) +1FA H391 H(CCHO) +1FA H392 H(CCHO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1FA F25 C24 SINGLE n 1.329 0.0183 1.329 0.0183 -1FA C24 C21 SINGLE n 1.493 0.0100 1.493 0.0100 -1FA C24 F26 SINGLE n 1.329 0.0183 1.329 0.0183 -1FA C24 F27 SINGLE n 1.329 0.0183 1.329 0.0183 -1FA C21 C22 DOUBLE y 1.383 0.0100 1.383 0.0100 -1FA C21 C20 SINGLE y 1.383 0.0100 1.383 0.0100 -1FA C22 C23 SINGLE y 1.369 0.0100 1.369 0.0100 -1FA C23 C18 DOUBLE y 1.393 0.0105 1.393 0.0105 -1FA C20 C19 DOUBLE y 1.383 0.0100 1.383 0.0100 -1FA C19 C18 SINGLE y 1.393 0.0105 1.393 0.0105 -1FA C18 C17 SINGLE n 1.437 0.0100 1.437 0.0100 -1FA C17 C16 TRIPLE n 1.197 0.0100 1.197 0.0100 -1FA C16 C3 SINGLE n 1.436 0.0100 1.436 0.0100 -1FA C3 N2 SINGLE y 1.348 0.0100 1.348 0.0100 -1FA C3 C4 DOUBLE y 1.396 0.0100 1.396 0.0100 -1FA C4 C5 SINGLE y 1.390 0.0108 1.390 0.0108 -1FA N2 C1 DOUBLE y 1.348 0.0100 1.348 0.0100 -1FA C1 C6 SINGLE y 1.396 0.0100 1.396 0.0100 -1FA C1 C7 SINGLE n 1.437 0.0100 1.437 0.0100 -1FA C7 C8 TRIPLE n 1.195 0.0100 1.195 0.0100 -1FA C8 C9 SINGLE n 1.466 0.0100 1.466 0.0100 -1FA C9 N10 SINGLE n 1.456 0.0100 1.456 0.0100 -1FA N10 C15 SINGLE n 1.466 0.0100 1.466 0.0100 -1FA N10 C11 SINGLE n 1.466 0.0100 1.466 0.0100 -1FA C11 C12 SINGLE n 1.506 0.0100 1.506 0.0100 -1FA C12 O13 SINGLE n 1.420 0.0100 1.420 0.0100 -1FA O13 C14 SINGLE n 1.420 0.0100 1.420 0.0100 -1FA C14 C15 SINGLE n 1.506 0.0100 1.506 0.0100 -1FA C6 C5 DOUBLE y 1.390 0.0108 1.390 0.0108 -1FA C5 S28 SINGLE n 1.772 0.0127 1.772 0.0127 -1FA S28 C29 SINGLE n 1.772 0.0127 1.772 0.0127 -1FA C29 C30 DOUBLE y 1.388 0.0123 1.388 0.0123 -1FA C29 C34 SINGLE y 1.390 0.0132 1.390 0.0132 -1FA C30 C31 SINGLE y 1.392 0.0105 1.392 0.0105 -1FA C31 C32 DOUBLE y 1.391 0.0100 1.391 0.0100 -1FA C34 C35 SINGLE n 1.508 0.0100 1.508 0.0100 -1FA C34 C33 DOUBLE y 1.389 0.0100 1.389 0.0100 -1FA C35 C36 SINGLE n 1.534 0.0142 1.534 0.0142 -1FA C36 C37 SINGLE n 1.534 0.0142 1.534 0.0142 -1FA C37 C33 SINGLE n 1.507 0.0100 1.507 0.0100 -1FA C33 C32 SINGLE y 1.398 0.0100 1.398 0.0100 -1FA C32 O38 SINGLE n 1.372 0.0113 1.372 0.0113 -1FA O38 C39 SINGLE n 1.420 0.0100 1.420 0.0100 -1FA C39 C40 SINGLE n 1.520 0.0100 1.520 0.0100 -1FA C40 O42 DOUBLE n 1.247 0.0187 1.247 0.0187 -1FA C40 O41 SINGLE n 1.247 0.0187 1.247 0.0187 -1FA C22 H22 SINGLE n 1.082 0.0130 0.943 0.0173 -1FA C23 H23 SINGLE n 1.082 0.0130 0.941 0.0168 -1FA C20 H20 SINGLE n 1.082 0.0130 0.943 0.0173 -1FA C19 H19 SINGLE n 1.082 0.0130 0.941 0.0168 -1FA C4 H4 SINGLE n 1.082 0.0130 0.942 0.0168 -1FA C9 H91 SINGLE n 1.089 0.0100 0.984 0.0200 -1FA C9 H92 SINGLE n 1.089 0.0100 0.984 0.0200 -1FA C11 H111 SINGLE n 1.089 0.0100 0.983 0.0103 -1FA C11 H112 SINGLE n 1.089 0.0100 0.983 0.0103 -1FA C12 H121 SINGLE n 1.089 0.0100 0.978 0.0127 -1FA C12 H122 SINGLE n 1.089 0.0100 0.978 0.0127 -1FA C14 H141 SINGLE n 1.089 0.0100 0.978 0.0127 -1FA C14 H142 SINGLE n 1.089 0.0100 0.978 0.0127 -1FA C15 H151 SINGLE n 1.089 0.0100 0.983 0.0103 -1FA C15 H152 SINGLE n 1.089 0.0100 0.983 0.0103 -1FA C6 H6 SINGLE n 1.082 0.0130 0.942 0.0168 -1FA C30 H30 SINGLE n 1.082 0.0130 0.934 0.0100 -1FA C31 H31 SINGLE n 1.082 0.0130 0.946 0.0163 -1FA C35 H351 SINGLE n 1.089 0.0100 0.985 0.0147 -1FA C35 H352 SINGLE n 1.089 0.0100 0.985 0.0147 -1FA C36 H361 SINGLE n 1.089 0.0100 0.982 0.0142 -1FA C36 H362 SINGLE n 1.089 0.0100 0.982 0.0142 -1FA C37 H371 SINGLE n 1.089 0.0100 0.985 0.0100 -1FA C37 H372 SINGLE n 1.089 0.0100 0.985 0.0100 -1FA C39 H391 SINGLE n 1.089 0.0100 0.974 0.0102 -1FA C39 H392 SINGLE n 1.089 0.0100 0.974 0.0102 +1FA F25 C24 SINGLE n 1.323 0.0200 1.323 0.0200 +1FA C24 C21 SINGLE n 1.493 0.0128 1.493 0.0128 +1FA C24 F26 SINGLE n 1.323 0.0200 1.323 0.0200 +1FA C24 F27 SINGLE n 1.323 0.0200 1.323 0.0200 +1FA C21 C22 DOUBLE y 1.378 0.0194 1.378 0.0194 +1FA C21 C20 SINGLE y 1.378 0.0194 1.378 0.0194 +1FA C22 C23 SINGLE y 1.372 0.0100 1.372 0.0100 +1FA C23 C18 DOUBLE y 1.393 0.0121 1.393 0.0121 +1FA C20 C19 DOUBLE y 1.382 0.0100 1.382 0.0100 +1FA C19 C18 SINGLE y 1.393 0.0121 1.393 0.0121 +1FA C18 C17 SINGLE n 1.436 0.0111 1.436 0.0111 +1FA C17 C16 TRIPLE n 1.196 0.0100 1.196 0.0100 +1FA C16 C3 SINGLE n 1.439 0.0100 1.439 0.0100 +1FA C3 N2 SINGLE y 1.344 0.0121 1.344 0.0121 +1FA C3 C4 DOUBLE y 1.393 0.0114 1.393 0.0114 +1FA C4 C5 SINGLE y 1.387 0.0105 1.387 0.0105 +1FA N2 C1 DOUBLE y 1.344 0.0121 1.344 0.0121 +1FA C1 C6 SINGLE y 1.393 0.0114 1.393 0.0114 +1FA C1 C7 SINGLE n 1.445 0.0100 1.445 0.0100 +1FA C7 C8 TRIPLE n 1.199 0.0113 1.199 0.0113 +1FA C8 C9 SINGLE n 1.479 0.0100 1.479 0.0100 +1FA C9 N10 SINGLE n 1.462 0.0100 1.462 0.0100 +1FA N10 C15 SINGLE n 1.465 0.0153 1.465 0.0153 +1FA N10 C11 SINGLE n 1.465 0.0153 1.465 0.0153 +1FA C11 C12 SINGLE n 1.506 0.0113 1.506 0.0113 +1FA C12 O13 SINGLE n 1.420 0.0130 1.420 0.0130 +1FA O13 C14 SINGLE n 1.420 0.0130 1.420 0.0130 +1FA C14 C15 SINGLE n 1.506 0.0113 1.506 0.0113 +1FA C6 C5 DOUBLE y 1.387 0.0105 1.387 0.0105 +1FA C5 S28 SINGLE n 1.776 0.0100 1.776 0.0100 +1FA S28 C29 SINGLE n 1.776 0.0100 1.776 0.0100 +1FA C29 C30 DOUBLE y 1.390 0.0141 1.390 0.0141 +1FA C29 C34 SINGLE y 1.396 0.0145 1.396 0.0145 +1FA C30 C31 SINGLE y 1.381 0.0113 1.381 0.0113 +1FA C31 C32 DOUBLE y 1.388 0.0100 1.388 0.0100 +1FA C34 C35 SINGLE n 1.507 0.0100 1.507 0.0100 +1FA C34 C33 DOUBLE y 1.386 0.0123 1.386 0.0123 +1FA C35 C36 SINGLE n 1.529 0.0175 1.529 0.0175 +1FA C36 C37 SINGLE n 1.529 0.0175 1.529 0.0175 +1FA C37 C33 SINGLE n 1.507 0.0100 1.507 0.0100 +1FA C33 C32 SINGLE y 1.398 0.0100 1.398 0.0100 +1FA C32 O38 SINGLE n 1.375 0.0140 1.375 0.0140 +1FA O38 C39 SINGLE n 1.422 0.0100 1.422 0.0100 +1FA C39 C40 SINGLE n 1.519 0.0100 1.519 0.0100 +1FA C40 O42 DOUBLE n 1.251 0.0143 1.251 0.0143 +1FA C40 O41 SINGLE n 1.251 0.0143 1.251 0.0143 +1FA C22 H22 SINGLE n 1.085 0.0150 0.944 0.0143 +1FA C23 H23 SINGLE n 1.085 0.0150 0.943 0.0163 +1FA C20 H20 SINGLE n 1.085 0.0150 0.944 0.0143 +1FA C19 H19 SINGLE n 1.085 0.0150 0.943 0.0163 +1FA C4 H4 SINGLE n 1.085 0.0150 0.945 0.0181 +1FA C9 H91 SINGLE n 1.092 0.0100 0.981 0.0158 +1FA C9 H92 SINGLE n 1.092 0.0100 0.981 0.0158 +1FA C11 H111 SINGLE n 1.092 0.0100 0.982 0.0103 +1FA C11 H112 SINGLE n 1.092 0.0100 0.982 0.0103 +1FA C12 H121 SINGLE n 1.092 0.0100 0.981 0.0188 +1FA C12 H122 SINGLE n 1.092 0.0100 0.981 0.0188 +1FA C14 H141 SINGLE n 1.092 0.0100 0.981 0.0188 +1FA C14 H142 SINGLE n 1.092 0.0100 0.981 0.0188 +1FA C15 H151 SINGLE n 1.092 0.0100 0.982 0.0103 +1FA C15 H152 SINGLE n 1.092 0.0100 0.982 0.0103 +1FA C6 H6 SINGLE n 1.085 0.0150 0.945 0.0181 +1FA C30 H30 SINGLE n 1.085 0.0150 0.934 0.0100 +1FA C31 H31 SINGLE n 1.085 0.0150 0.944 0.0136 +1FA C35 H351 SINGLE n 1.092 0.0100 0.984 0.0160 +1FA C35 H352 SINGLE n 1.092 0.0100 0.984 0.0160 +1FA C36 H361 SINGLE n 1.092 0.0100 0.983 0.0200 +1FA C36 H362 SINGLE n 1.092 0.0100 0.983 0.0200 +1FA C37 H371 SINGLE n 1.092 0.0100 0.985 0.0100 +1FA C37 H372 SINGLE n 1.092 0.0100 0.985 0.0100 +1FA C39 H391 SINGLE n 1.092 0.0100 0.977 0.0130 +1FA C39 H392 SINGLE n 1.092 0.0100 0.977 0.0130 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -178,131 +252,132 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1FA F25 C24 C21 112.813 1.50 -1FA F25 C24 F26 105.974 1.50 -1FA F25 C24 F27 105.974 1.50 -1FA C21 C24 F26 112.813 1.50 -1FA C21 C24 F27 112.813 1.50 -1FA F26 C24 F27 105.974 1.50 -1FA C24 C21 C22 119.914 1.50 -1FA C24 C21 C20 119.914 1.50 -1FA C22 C21 C20 120.173 1.50 -1FA C21 C22 C23 119.889 1.50 -1FA C21 C22 H22 120.297 1.50 -1FA C23 C22 H22 119.814 1.50 -1FA C22 C23 C18 120.751 1.50 -1FA C22 C23 H23 119.576 1.50 -1FA C18 C23 H23 119.678 1.50 -1FA C21 C20 C19 119.889 1.50 -1FA C21 C20 H20 120.297 1.50 -1FA C19 C20 H20 119.814 1.50 -1FA C20 C19 C18 120.751 1.50 -1FA C20 C19 H19 119.576 1.50 -1FA C18 C19 H19 119.678 1.50 -1FA C23 C18 C19 118.535 1.50 -1FA C23 C18 C17 120.732 1.50 -1FA C19 C18 C17 120.732 1.50 -1FA C18 C17 C16 177.778 1.75 -1FA C17 C16 C3 177.197 1.64 -1FA C16 C3 N2 116.942 1.50 -1FA C16 C3 C4 121.077 1.50 -1FA N2 C3 C4 121.980 1.50 -1FA C3 C4 C5 119.782 1.50 -1FA C3 C4 H4 120.553 1.50 -1FA C5 C4 H4 119.665 1.50 -1FA C3 N2 C1 117.207 1.50 -1FA N2 C1 C6 121.980 1.50 -1FA N2 C1 C7 116.942 1.50 -1FA C6 C1 C7 121.077 1.50 -1FA C1 C7 C8 180.000 3.00 -1FA C7 C8 C9 180.000 3.00 -1FA C8 C9 N10 112.841 1.88 -1FA C8 C9 H91 108.990 1.50 -1FA C8 C9 H92 108.990 1.50 -1FA N10 C9 H91 109.332 1.50 -1FA N10 C9 H92 109.332 1.50 -1FA H91 C9 H92 107.179 1.50 -1FA C9 N10 C15 111.908 1.50 -1FA C9 N10 C11 111.908 1.50 -1FA C15 N10 C11 108.582 1.50 -1FA N10 C11 C12 110.272 1.50 -1FA N10 C11 H111 109.589 1.50 -1FA N10 C11 H112 109.589 1.50 -1FA C12 C11 H111 109.668 1.50 -1FA C12 C11 H112 109.668 1.50 -1FA H111 C11 H112 108.316 1.50 -1FA C11 C12 O13 111.652 1.50 -1FA C11 C12 H121 109.301 1.50 -1FA C11 C12 H122 109.301 1.50 -1FA O13 C12 H121 109.195 1.50 -1FA O13 C12 H122 109.195 1.50 -1FA H121 C12 H122 108.175 1.50 -1FA C12 O13 C14 109.829 1.50 -1FA O13 C14 C15 111.652 1.50 -1FA O13 C14 H141 109.195 1.50 -1FA O13 C14 H142 109.195 1.50 -1FA C15 C14 H141 109.301 1.50 -1FA C15 C14 H142 109.301 1.50 -1FA H141 C14 H142 108.175 1.50 -1FA N10 C15 C14 110.272 1.50 -1FA N10 C15 H151 109.589 1.50 -1FA N10 C15 H152 109.589 1.50 -1FA C14 C15 H151 109.668 1.50 -1FA C14 C15 H152 109.668 1.50 -1FA H151 C15 H152 108.316 1.50 -1FA C1 C6 C5 119.782 1.50 -1FA C1 C6 H6 120.553 1.50 -1FA C5 C6 H6 119.665 1.50 -1FA C4 C5 C6 119.269 1.50 -1FA C4 C5 S28 120.366 2.83 -1FA C6 C5 S28 120.366 2.83 -1FA C5 S28 C29 120.000 3.00 -1FA S28 C29 C30 120.312 2.83 -1FA S28 C29 C34 120.267 2.61 -1FA C30 C29 C34 119.422 1.50 -1FA C29 C30 C31 120.025 1.50 -1FA C29 C30 H30 120.031 1.50 -1FA C31 C30 H30 119.944 1.50 -1FA C30 C31 C32 120.350 1.50 -1FA C30 C31 H31 119.844 1.50 -1FA C32 C31 H31 119.805 1.50 -1FA C29 C34 C35 129.127 2.27 -1FA C29 C34 C33 120.228 1.50 -1FA C35 C34 C33 110.645 1.50 -1FA C34 C35 C36 103.522 1.50 -1FA C34 C35 H351 111.158 1.50 -1FA C34 C35 H352 111.158 1.50 -1FA C36 C35 H351 111.262 1.50 -1FA C36 C35 H352 111.262 1.50 -1FA H351 C35 H352 108.635 1.50 -1FA C35 C36 C37 106.646 1.91 -1FA C35 C36 H361 110.248 1.50 -1FA C35 C36 H362 110.248 1.50 -1FA C37 C36 H361 110.248 1.50 -1FA C37 C36 H362 110.248 1.50 -1FA H361 C36 H362 108.464 1.50 -1FA C36 C37 C33 103.522 1.50 -1FA C36 C37 H371 111.262 1.50 -1FA C36 C37 H372 111.262 1.50 -1FA C33 C37 H371 111.158 1.50 -1FA C33 C37 H372 111.158 1.50 -1FA H371 C37 H372 108.635 1.50 -1FA C34 C33 C37 110.721 1.50 -1FA C34 C33 C32 120.643 1.50 -1FA C37 C33 C32 128.636 1.99 -1FA C31 C32 C33 119.332 1.50 -1FA C31 C32 O38 122.987 3.00 -1FA C33 C32 O38 117.681 2.06 -1FA C32 O38 C39 117.302 1.83 -1FA O38 C39 C40 111.564 2.57 -1FA O38 C39 H391 109.511 1.50 -1FA O38 C39 H392 109.511 1.50 -1FA C40 C39 H391 109.314 1.50 -1FA C40 C39 H392 109.314 1.50 -1FA H391 C39 H392 108.052 1.50 -1FA C39 C40 O42 117.215 2.48 -1FA C39 C40 O41 117.215 2.48 -1FA O42 C40 O41 125.570 1.50 +1FA F25 C24 C21 112.985 1.80 +1FA F25 C24 F26 105.767 3.00 +1FA F25 C24 F27 105.767 3.00 +1FA C21 C24 F26 112.985 1.80 +1FA C21 C24 F27 112.985 1.80 +1FA F26 C24 F27 105.767 3.00 +1FA C24 C21 C22 119.893 1.50 +1FA C24 C21 C20 119.893 1.50 +1FA C22 C21 C20 120.215 1.50 +1FA C21 C22 C23 119.878 1.50 +1FA C21 C22 H22 120.307 1.50 +1FA C23 C22 H22 119.815 1.50 +1FA C22 C23 C18 120.705 1.50 +1FA C22 C23 H23 119.603 1.50 +1FA C18 C23 H23 119.692 1.50 +1FA C21 C20 C19 119.878 1.50 +1FA C21 C20 H20 120.307 1.50 +1FA C19 C20 H20 119.815 1.50 +1FA C20 C19 C18 120.705 1.50 +1FA C20 C19 H19 119.603 1.50 +1FA C18 C19 H19 119.692 1.50 +1FA C23 C18 C19 118.618 1.50 +1FA C23 C18 C17 120.691 1.50 +1FA C19 C18 C17 120.691 1.50 +1FA C18 C17 C16 180.000 3.00 +1FA C17 C16 C3 180.000 3.00 +1FA C16 C3 N2 116.779 1.50 +1FA C16 C3 C4 120.891 1.50 +1FA N2 C3 C4 122.330 1.50 +1FA C3 C4 C5 119.361 1.50 +1FA C3 C4 H4 120.461 1.50 +1FA C5 C4 H4 120.178 1.50 +1FA C3 N2 C1 117.293 1.50 +1FA N2 C1 C6 122.330 1.50 +1FA N2 C1 C7 116.625 1.50 +1FA C6 C1 C7 121.045 1.50 +1FA C1 C7 C8 180.000 3.00 +1FA C7 C8 C9 180.000 3.00 +1FA C8 C9 N10 114.705 1.50 +1FA C8 C9 H91 108.639 1.50 +1FA C8 C9 H92 108.639 1.50 +1FA N10 C9 H91 108.946 1.50 +1FA N10 C9 H92 108.946 1.50 +1FA H91 C9 H92 107.109 3.00 +1FA C9 N10 C15 111.657 1.50 +1FA C9 N10 C11 111.657 1.50 +1FA C15 N10 C11 108.709 1.50 +1FA N10 C11 C12 110.238 1.50 +1FA N10 C11 H111 109.603 1.50 +1FA N10 C11 H112 109.603 1.50 +1FA C12 C11 H111 109.683 1.50 +1FA C12 C11 H112 109.683 1.50 +1FA H111 C11 H112 108.330 1.71 +1FA C11 C12 O13 111.608 1.50 +1FA C11 C12 H121 109.319 1.50 +1FA C11 C12 H122 109.319 1.50 +1FA O13 C12 H121 109.192 1.50 +1FA O13 C12 H122 109.192 1.50 +1FA H121 C12 H122 108.237 1.54 +1FA C12 O13 C14 109.840 1.50 +1FA O13 C14 C15 111.608 1.50 +1FA O13 C14 H141 109.192 1.50 +1FA O13 C14 H142 109.192 1.50 +1FA C15 C14 H141 109.319 1.50 +1FA C15 C14 H142 109.319 1.50 +1FA H141 C14 H142 108.237 1.54 +1FA N10 C15 C14 110.238 1.50 +1FA N10 C15 H151 109.603 1.50 +1FA N10 C15 H152 109.603 1.50 +1FA C14 C15 H151 109.683 1.50 +1FA C14 C15 H152 109.683 1.50 +1FA H151 C15 H152 108.330 1.71 +1FA C1 C6 C5 119.361 1.50 +1FA C1 C6 H6 120.461 1.50 +1FA C5 C6 H6 120.178 1.50 +1FA C4 C5 C6 119.326 1.50 +1FA C4 C5 S28 120.337 3.00 +1FA C6 C5 S28 120.337 3.00 +1FA C5 S28 C29 100.073 2.82 +1FA S28 C29 C30 120.390 3.00 +1FA S28 C29 C34 120.336 3.00 +1FA C30 C29 C34 119.274 1.50 +1FA C29 C30 C31 121.335 1.50 +1FA C29 C30 H30 118.675 1.50 +1FA C31 C30 H30 119.990 1.50 +1FA C30 C31 C32 120.304 1.50 +1FA C30 C31 H31 119.894 1.50 +1FA C32 C31 H31 119.802 1.50 +1FA C29 C34 C35 129.093 3.00 +1FA C29 C34 C33 120.146 1.50 +1FA C35 C34 C33 110.762 1.50 +1FA C34 C35 C36 103.412 1.50 +1FA C34 C35 H351 111.091 1.50 +1FA C34 C35 H352 111.091 1.50 +1FA C36 C35 H351 111.181 1.50 +1FA C36 C35 H352 111.181 1.50 +1FA H351 C35 H352 108.744 1.50 +1FA C35 C36 C37 107.170 3.00 +1FA C35 C36 H361 110.269 1.50 +1FA C35 C36 H362 110.269 1.50 +1FA C37 C36 H361 110.269 1.50 +1FA C37 C36 H362 110.269 1.50 +1FA H361 C36 H362 108.453 1.50 +1FA C36 C37 C33 103.412 1.50 +1FA C36 C37 H371 111.181 1.50 +1FA C36 C37 H372 111.181 1.50 +1FA C33 C37 H371 111.135 1.50 +1FA C33 C37 H372 111.135 1.50 +1FA H371 C37 H372 108.744 1.50 +1FA C34 C33 C37 110.676 1.50 +1FA C34 C33 C32 120.570 1.50 +1FA C37 C33 C32 128.753 3.00 +1FA C31 C32 C33 118.372 1.50 +1FA C31 C32 O38 123.893 3.00 +1FA C33 C32 O38 117.735 3.00 +1FA C32 O38 C39 116.661 1.50 +1FA O38 C39 C40 111.507 3.00 +1FA O38 C39 H391 110.041 1.50 +1FA O38 C39 H392 110.041 1.50 +1FA C40 C39 H391 109.297 1.50 +1FA C40 C39 H392 109.297 1.50 +1FA H391 C39 H392 108.091 1.50 +1FA C39 C40 O42 117.214 3.00 +1FA C39 C40 O41 117.214 3.00 +1FA O42 C40 O41 125.571 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -313,47 +388,42 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1FA other_tor_3 C3 C16 C17 C18 180.000 10.0 1 -1FA other_tor_4 C17 C16 C3 N2 90.000 10.0 1 -1FA const_63 C16 C3 C4 C5 180.000 10.0 2 -1FA const_22 C16 C3 N2 C1 180.000 10.0 2 -1FA const_34 C3 C4 C5 S28 180.000 10.0 2 -1FA const_24 C7 C1 N2 C3 180.000 10.0 2 -1FA other_tor_6 C8 C7 C1 N2 90.000 10.0 1 -1FA const_27 C7 C1 C6 C5 180.000 10.0 2 -1FA other_tor_8 C1 C7 C8 C9 180.000 10.0 1 -1FA sp3_sp3_49 C7 C8 C9 N10 180.000 10.0 3 -1FA sp3_sp3_53 C8 C9 N10 C15 -60.000 10.0 3 -1FA sp3_sp3_59 C12 C11 N10 C9 -60.000 10.0 3 -1FA sp3_sp3_2 C14 C15 N10 C9 180.000 10.0 3 -1FA sp2_sp3_13 C22 C21 C24 F25 150.000 10.0 6 -1FA sp3_sp3_22 N10 C11 C12 O13 60.000 10.0 3 -1FA sp3_sp3_19 C11 C12 O13 C14 -60.000 10.0 3 -1FA sp3_sp3_16 C15 C14 O13 C12 60.000 10.0 3 -1FA sp3_sp3_7 O13 C14 C15 N10 -60.000 10.0 3 -1FA const_31 S28 C5 C6 C1 180.000 10.0 2 -1FA sp2_sp2_1 C4 C5 S28 C29 180.000 5.0 2 -1FA sp2_sp2_3 C30 C29 S28 C5 180.000 5.0 2 -1FA const_39 S28 C29 C30 C31 180.000 10.0 2 -1FA const_68 S28 C29 C34 C35 0.000 10.0 2 -1FA const_41 C29 C30 C31 C32 0.000 10.0 2 -1FA const_46 C30 C31 C32 O38 180.000 10.0 2 -1FA sp2_sp3_4 C29 C34 C35 C36 180.000 10.0 6 -1FA const_54 C37 C33 C34 C29 180.000 10.0 2 -1FA sp3_sp3_31 C34 C35 C36 C37 -60.000 10.0 3 -1FA sp3_sp3_40 C35 C36 C37 C33 60.000 10.0 3 -1FA sp2_sp3_7 C34 C33 C37 C36 0.000 10.0 6 -1FA const_51 O38 C32 C33 C34 180.000 10.0 2 -1FA sp2_sp2_5 C31 C32 O38 C39 180.000 5.0 2 -1FA sp3_sp3_64 C40 C39 O38 C32 180.000 10.0 3 -1FA sp2_sp3_20 O42 C40 C39 O38 120.000 10.0 6 -1FA const_sp2_sp2_3 C24 C21 C22 C23 180.000 5.0 2 -1FA const_58 C19 C20 C21 C24 180.000 10.0 2 -1FA const_sp2_sp2_5 C21 C22 C23 C18 0.000 5.0 2 -1FA const_11 C17 C18 C23 C22 180.000 10.0 2 -1FA const_17 C18 C19 C20 C21 0.000 10.0 2 -1FA const_15 C17 C18 C19 C20 180.000 10.0 2 -1FA other_tor_1 C16 C17 C18 C23 90.000 10.0 1 +1FA const_0 C16 C3 C4 C5 180.000 0.0 1 +1FA const_1 C16 C3 N2 C1 180.000 0.0 1 +1FA const_2 C3 C4 C5 S28 180.000 0.0 1 +1FA const_3 C7 C1 N2 C3 180.000 0.0 1 +1FA const_4 C7 C1 C6 C5 180.000 0.0 1 +1FA sp3_sp3_1 C8 C9 N10 C15 -60.000 10.0 3 +1FA sp3_sp3_2 C12 C11 N10 C9 -60.000 10.0 3 +1FA sp3_sp3_3 C14 C15 N10 C9 180.000 10.0 3 +1FA sp2_sp3_1 C22 C21 C24 F25 150.000 20.0 6 +1FA sp3_sp3_4 N10 C11 C12 O13 60.000 10.0 3 +1FA sp3_sp3_5 C11 C12 O13 C14 -60.000 10.0 3 +1FA sp3_sp3_6 C15 C14 O13 C12 60.000 10.0 3 +1FA sp3_sp3_7 O13 C14 C15 N10 -60.000 10.0 3 +1FA const_5 S28 C5 C6 C1 180.000 0.0 1 +1FA sp2_sp2_1 C4 C5 S28 C29 180.000 5.0 2 +1FA sp2_sp2_2 C30 C29 S28 C5 180.000 5.0 2 +1FA const_6 S28 C29 C30 C31 180.000 0.0 1 +1FA const_7 S28 C29 C34 C35 0.000 0.0 1 +1FA const_8 C29 C30 C31 C32 0.000 0.0 1 +1FA const_9 C30 C31 C32 O38 180.000 0.0 1 +1FA sp2_sp3_2 C29 C34 C35 C36 180.000 20.0 6 +1FA const_10 C37 C33 C34 C29 180.000 0.0 1 +1FA sp3_sp3_8 C34 C35 C36 C37 -60.000 10.0 3 +1FA sp3_sp3_9 C35 C36 C37 C33 60.000 10.0 3 +1FA sp2_sp3_3 C34 C33 C37 C36 0.000 20.0 6 +1FA const_11 O38 C32 C33 C34 180.000 0.0 1 +1FA sp2_sp2_3 C31 C32 O38 C39 180.000 5.0 2 +1FA sp2_sp3_4 C40 C39 O38 C32 180.000 20.0 3 +1FA sp2_sp3_5 O42 C40 C39 O38 120.000 20.0 6 +1FA const_12 C24 C21 C22 C23 180.000 0.0 1 +1FA const_13 C19 C20 C21 C24 180.000 0.0 1 +1FA const_14 C21 C22 C23 C18 0.000 0.0 1 +1FA const_15 C17 C18 C23 C22 180.000 0.0 1 +1FA const_16 C18 C19 C20 C21 0.000 0.0 1 +1FA const_17 C17 C18 C19 C20 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -362,71 +432,109 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1FA chir_1 C24 F25 F26 F27 both -1FA chir_2 N10 C15 C11 C9 both +1FA chir_1 C24 F25 F26 F27 both +1FA chir_2 N10 C15 C11 C9 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1FA plan-1 C1 0.020 -1FA plan-1 C16 0.020 -1FA plan-1 C3 0.020 -1FA plan-1 C4 0.020 -1FA plan-1 C5 0.020 -1FA plan-1 C6 0.020 -1FA plan-1 C7 0.020 -1FA plan-1 H4 0.020 -1FA plan-1 H6 0.020 -1FA plan-1 N2 0.020 -1FA plan-1 S28 0.020 -1FA plan-2 C29 0.020 -1FA plan-2 C30 0.020 -1FA plan-2 C31 0.020 -1FA plan-2 C32 0.020 -1FA plan-2 C33 0.020 -1FA plan-2 C34 0.020 -1FA plan-2 C35 0.020 -1FA plan-2 C37 0.020 -1FA plan-2 H30 0.020 -1FA plan-2 H31 0.020 -1FA plan-2 O38 0.020 -1FA plan-2 S28 0.020 -1FA plan-3 C17 0.020 -1FA plan-3 C18 0.020 -1FA plan-3 C19 0.020 -1FA plan-3 C20 0.020 -1FA plan-3 C21 0.020 -1FA plan-3 C22 0.020 -1FA plan-3 C23 0.020 -1FA plan-3 C24 0.020 -1FA plan-3 H19 0.020 -1FA plan-3 H20 0.020 -1FA plan-3 H22 0.020 -1FA plan-3 H23 0.020 -1FA plan-4 C39 0.020 -1FA plan-4 C40 0.020 -1FA plan-4 O41 0.020 -1FA plan-4 O42 0.020 +1FA plan-1 C1 0.020 +1FA plan-1 C16 0.020 +1FA plan-1 C3 0.020 +1FA plan-1 C4 0.020 +1FA plan-1 C5 0.020 +1FA plan-1 C6 0.020 +1FA plan-1 C7 0.020 +1FA plan-1 H4 0.020 +1FA plan-1 H6 0.020 +1FA plan-1 N2 0.020 +1FA plan-1 S28 0.020 +1FA plan-2 C29 0.020 +1FA plan-2 C30 0.020 +1FA plan-2 C31 0.020 +1FA plan-2 C32 0.020 +1FA plan-2 C33 0.020 +1FA plan-2 C34 0.020 +1FA plan-2 C35 0.020 +1FA plan-2 C37 0.020 +1FA plan-2 H30 0.020 +1FA plan-2 H31 0.020 +1FA plan-2 O38 0.020 +1FA plan-2 S28 0.020 +1FA plan-3 C17 0.020 +1FA plan-3 C18 0.020 +1FA plan-3 C19 0.020 +1FA plan-3 C20 0.020 +1FA plan-3 C21 0.020 +1FA plan-3 C22 0.020 +1FA plan-3 C23 0.020 +1FA plan-3 C24 0.020 +1FA plan-3 H19 0.020 +1FA plan-3 H20 0.020 +1FA plan-3 H22 0.020 +1FA plan-3 H23 0.020 +1FA plan-4 C39 0.020 +1FA plan-4 C40 0.020 +1FA plan-4 O41 0.020 +1FA plan-4 O42 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1FA ring-1 C3 YES +1FA ring-1 C4 YES +1FA ring-1 N2 YES +1FA ring-1 C1 YES +1FA ring-1 C6 YES +1FA ring-1 C5 YES +1FA ring-2 N10 NO +1FA ring-2 C11 NO +1FA ring-2 C12 NO +1FA ring-2 O13 NO +1FA ring-2 C14 NO +1FA ring-2 C15 NO +1FA ring-3 C29 YES +1FA ring-3 C30 YES +1FA ring-3 C31 YES +1FA ring-3 C34 YES +1FA ring-3 C33 YES +1FA ring-3 C32 YES +1FA ring-4 C34 NO +1FA ring-4 C35 NO +1FA ring-4 C36 NO +1FA ring-4 C37 NO +1FA ring-4 C33 NO +1FA ring-5 C21 YES +1FA ring-5 C22 YES +1FA ring-5 C23 YES +1FA ring-5 C20 YES +1FA ring-5 C19 YES +1FA ring-5 C18 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1FA SMILES ACDLabs 10.04 FC(F)(F)c5ccc(C#Cc4nc(C#CCN1CCOCC1)cc(Sc2ccc(OCC(=O)O)c3c2CCC3)c4)cc5 -1FA SMILES_CANONICAL CACTVS 3.341 OC(=O)COc1ccc(Sc2cc(nc(c2)C#Cc3ccc(cc3)C(F)(F)F)C#CCN4CCOCC4)c5CCCc15 -1FA SMILES CACTVS 3.341 OC(=O)COc1ccc(Sc2cc(nc(c2)C#Cc3ccc(cc3)C(F)(F)F)C#CCN4CCOCC4)c5CCCc15 -1FA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C#Cc2cc(cc(n2)C#CCN3CCOCC3)Sc4ccc(c5c4CCC5)OCC(=O)O)C(F)(F)F -1FA SMILES "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C#Cc2cc(cc(n2)C#CCN3CCOCC3)Sc4ccc(c5c4CCC5)OCC(=O)O)C(F)(F)F -1FA InChI InChI 1.03 InChI=1S/C32H27F3N2O4S/c33-32(34,35)23-9-6-22(7-10-23)8-11-25-20-26(19-24(36-25)3-2-14-37-15-17-40-18-16-37)42-30-13-12-29(41-21-31(38)39)27-4-1-5-28(27)30/h6-7,9-10,12-13,19-20H,1,4-5,14-18,21H2,(H,38,39) -1FA InChIKey InChI 1.03 AKQAEZPFLKFQCZ-UHFFFAOYSA-N +1FA SMILES ACDLabs 10.04 "FC(F)(F)c5ccc(C#Cc4nc(C#CCN1CCOCC1)cc(Sc2ccc(OCC(=O)O)c3c2CCC3)c4)cc5" +1FA SMILES_CANONICAL CACTVS 3.341 "OC(=O)COc1ccc(Sc2cc(nc(c2)C#Cc3ccc(cc3)C(F)(F)F)C#CCN4CCOCC4)c5CCCc15" +1FA SMILES CACTVS 3.341 "OC(=O)COc1ccc(Sc2cc(nc(c2)C#Cc3ccc(cc3)C(F)(F)F)C#CCN4CCOCC4)c5CCCc15" +1FA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C#Cc2cc(cc(n2)C#CCN3CCOCC3)Sc4ccc(c5c4CCC5)OCC(=O)O)C(F)(F)F" +1FA SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C#Cc2cc(cc(n2)C#CCN3CCOCC3)Sc4ccc(c5c4CCC5)OCC(=O)O)C(F)(F)F" +1FA InChI InChI 1.03 "InChI=1S/C32H27F3N2O4S/c33-32(34,35)23-9-6-22(7-10-23)8-11-25-20-26(19-24(36-25)3-2-14-37-15-17-40-18-16-37)42-30-13-12-29(41-21-31(38)39)27-4-1-5-28(27)30/h6-7,9-10,12-13,19-20H,1,4-5,14-18,21H2,(H,38,39)" +1FA InChIKey InChI 1.03 AKQAEZPFLKFQCZ-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1FA acedrg 243 "dictionary generator" -1FA acedrg_database 11 "data source" -1FA rdkit 2017.03.2 "Chemoinformatics tool" -1FA refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1FA acedrg 326 "dictionary generator" +1FA acedrg_database 12 "data source" +1FA rdkit 2023.03.3 "Chemoinformatics tool" +1FA servalcat 0.4.120 'optimization tool' diff --git a/1/1FS.cif b/1/1FS.cif index 07b9b68b2..8131fb9aa 100644 --- a/1/1FS.cif +++ b/1/1FS.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,111 +7,158 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1FS 1FS "2,2'-[(4-chlorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile)" NON-POLYMER 40 31 . -# +1FS 1FS "2,2'-[(4-chlorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile)" NON-POLYMER 40 31 . + data_comp_1FS -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1FS O3 O O2 0 59.800 44.237 57.684 -1FS O5 O O 0 62.728 46.403 63.607 -1FS C1 C CSP 0 59.364 46.788 56.601 -1FS C2 C CR6 0 60.696 46.254 56.701 -1FS C3 C CR16 0 61.786 47.002 56.258 -1FS C4 C CR6 0 63.069 46.474 56.359 -1FS C5 C CR16 0 63.294 45.206 56.895 -1FS C6 C CR16 0 62.215 44.463 57.338 -1FS C7 C CR6 0 60.911 44.966 57.243 -1FS C8 C CR6 0 59.707 42.848 57.669 -1FS C9 C CR16 0 60.011 42.121 56.537 -1FS C10 C CR16 0 59.917 40.743 56.541 -1FS C11 C CR6 0 59.509 40.097 57.688 -1FS C12 C CR16 0 59.196 40.807 58.834 -1FS C17 C CR6 0 61.226 45.742 61.991 -1FS C16 C CR16 0 61.885 44.690 61.354 -1FS C15 C CR16 0 61.137 43.730 60.695 -1FS C14 C CR6 0 59.741 43.813 60.663 -1FS C13 C CR6 0 59.300 42.185 58.832 -1FS C18 C CR16 0 59.839 45.848 61.975 -1FS C19 C CR6 0 59.084 44.883 61.312 -1FS C20 C CSP 0 57.648 44.978 61.286 -1FS N3 N N 1 62.006 46.758 62.688 -1FS O6 O OC -1 61.902 47.918 62.323 -1FS N4 N NSP 0 56.496 45.046 61.178 -1FS O4 O O2 0 58.962 42.858 60.004 -1FS CL CL CL 0 59.384 38.363 57.702 -1FS N2 N N 1 64.201 47.264 55.893 -1FS O2 O O 0 64.225 47.608 54.721 -1FS O1 O OC -1 65.078 47.547 56.694 -1FS N1 N NSP 0 58.320 47.266 56.521 -1FS H1 H H 0 61.649 47.860 55.893 -1FS H2 H H 0 64.166 44.858 56.960 -1FS H3 H H 0 62.365 43.606 57.700 -1FS H4 H H 0 60.294 42.568 55.750 -1FS H5 H H 0 60.127 40.252 55.769 -1FS H6 H H 0 58.916 40.354 59.617 -1FS H7 H H 0 62.824 44.628 61.371 -1FS H8 H H 0 61.577 43.017 60.265 -1FS H9 H H 0 59.409 46.565 62.409 +1FS O3 O3 O O 0 60.244 44.069 57.748 +1FS O5 O5 O O 0 63.008 46.940 62.829 +1FS C1 C1 C CSP 0 59.828 46.725 57.785 +1FS C2 C2 C CR6 0 61.003 46.205 57.143 +1FS C3 C3 C CR16 0 61.912 47.071 56.548 +1FS C4 C4 C CR6 0 63.039 46.559 55.930 +1FS C5 C5 C CR16 0 63.271 45.196 55.901 +1FS C6 C6 C CR16 0 62.357 44.339 56.486 +1FS C7 C7 C CR6 0 61.230 44.834 57.123 +1FS C8 C8 C CR6 0 59.820 42.738 57.680 +1FS C9 C9 C CR16 0 60.015 41.919 56.586 +1FS C10 C10 C CR16 0 59.563 40.617 56.597 +1FS C11 C11 C CR6 0 58.950 40.130 57.725 +1FS C12 C12 C CR16 0 58.746 40.926 58.831 +1FS C17 C17 C CR6 0 61.070 45.830 62.147 +1FS C16 C16 C CR16 0 61.781 44.970 61.330 +1FS C15 C15 C CR16 0 61.104 44.005 60.610 +1FS C14 C14 C CR6 0 59.727 43.881 60.709 +1FS C13 C13 C CR6 0 59.245 42.208 58.845 +1FS C18 C18 C CR16 0 59.695 45.728 62.253 +1FS C19 C19 C CR6 0 59.019 44.753 61.529 +1FS C20 C20 C CSP 0 57.591 44.639 61.631 +1FS N3 N3 N NH0 1 61.789 46.869 62.919 +1FS O6 O6 O OC -1 61.148 47.635 63.627 +1FS N4 N4 N NSP 0 56.455 44.549 61.713 +1FS O4 O4 O O 0 58.968 42.937 60.010 +1FS CL CL CL CL 0 58.390 38.484 57.754 +1FS N2 N2 N NH0 1 64.009 47.482 55.298 +1FS O2 O2 O O 0 63.782 48.685 55.312 +1FS O1 O1 O OC -1 65.014 47.020 54.773 +1FS N1 N1 N NSP 0 58.890 47.138 58.291 +1FS H1 H1 H H 0 61.752 47.997 56.571 +1FS H2 H2 H H 0 64.036 44.842 55.482 +1FS H3 H3 H H 0 62.518 43.417 56.475 +1FS H4 H4 H H 0 60.429 42.266 55.798 +1FS H5 H5 H H 0 59.680 40.068 55.845 +1FS H6 H6 H H 0 58.345 40.570 59.608 +1FS H7 H7 H H 0 62.717 45.034 61.253 +1FS H8 H8 H H 0 61.583 43.420 60.057 +1FS H9 H9 H H 0 59.209 46.310 62.808 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1FS O3 O(C[6a]C[6a]2)2 +1FS O5 O(NC[6a]O) +1FS C1 C(C[6a]C[6a]2)(N) +1FS C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN){1|C<3>,1|H<1>,1|N<3>} +1FS C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +1FS C4 C[6a](C[6a]C[6a]H)2(NOO){1|C<2>,1|C<3>,1|H<1>} +1FS C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +1FS C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|N<3>} +1FS C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC[6a]){1|C<3>,2|H<1>} +1FS C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC[6a]){1|C<3>,2|H<1>} +1FS C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|Cl<1>,1|C<3>,1|O<2>} +1FS C10 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +1FS C11 C[6a](C[6a]C[6a]H)2(Cl){1|C<3>,1|H<1>,1|O<2>} +1FS C12 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +1FS C17 C[6a](C[6a]C[6a]H)2(NOO){1|C<2>,1|C<3>,1|H<1>} +1FS C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +1FS C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|N<3>} +1FS C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC[6a]){1|C<3>,2|H<1>} +1FS C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC[6a]){1|Cl<1>,1|C<3>,1|H<1>} +1FS C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +1FS C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN){1|C<3>,1|H<1>,1|N<3>} +1FS C20 C(C[6a]C[6a]2)(N) +1FS N3 N(C[6a]C[6a]2)(O)2 +1FS O6 O(NC[6a]O) +1FS N4 N(CC[6a]) +1FS O4 O(C[6a]C[6a]2)2 +1FS CL Cl(C[6a]C[6a]2) +1FS N2 N(C[6a]C[6a]2)(O)2 +1FS O2 O(NC[6a]O) +1FS O1 O(NC[6a]O) +1FS N1 N(CC[6a]) +1FS H1 H(C[6a]C[6a]2) +1FS H2 H(C[6a]C[6a]2) +1FS H3 H(C[6a]C[6a]2) +1FS H4 H(C[6a]C[6a]2) +1FS H5 H(C[6a]C[6a]2) +1FS H6 H(C[6a]C[6a]2) +1FS H7 H(C[6a]C[6a]2) +1FS H8 H(C[6a]C[6a]2) +1FS H9 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1FS C11 CL SINGLE n 1.739 0.0115 1.739 0.0115 -1FS N2 O1 SINGLE n 1.221 0.0162 1.221 0.0162 -1FS C10 C11 SINGLE y 1.376 0.0106 1.376 0.0106 -1FS C9 C10 DOUBLE y 1.378 0.0100 1.378 0.0100 -1FS C11 C12 DOUBLE y 1.381 0.0107 1.381 0.0107 -1FS C8 C9 SINGLE y 1.372 0.0100 1.372 0.0100 -1FS C4 N2 SINGLE n 1.457 0.0200 1.457 0.0200 -1FS N2 O2 DOUBLE n 1.221 0.0162 1.221 0.0162 -1FS C12 C13 SINGLE y 1.378 0.0100 1.378 0.0100 -1FS C4 C5 DOUBLE y 1.393 0.0100 1.393 0.0100 -1FS C3 C4 SINGLE y 1.390 0.0111 1.390 0.0111 -1FS C5 C6 SINGLE y 1.379 0.0100 1.379 0.0100 -1FS C2 C3 DOUBLE y 1.390 0.0116 1.390 0.0116 -1FS C6 C7 DOUBLE y 1.388 0.0123 1.388 0.0123 -1FS C8 C13 DOUBLE y 1.390 0.0109 1.390 0.0109 -1FS O3 C8 SINGLE n 1.389 0.0100 1.389 0.0100 -1FS C13 O4 SINGLE n 1.388 0.0126 1.388 0.0126 -1FS O5 N3 DOUBLE n 1.221 0.0162 1.221 0.0162 -1FS C2 C7 SINGLE y 1.402 0.0131 1.402 0.0131 -1FS C1 C2 SINGLE n 1.438 0.0100 1.438 0.0100 -1FS O3 C7 SINGLE n 1.391 0.0127 1.391 0.0127 -1FS C1 N1 TRIPLE n 1.149 0.0200 1.149 0.0200 -1FS C16 C15 SINGLE y 1.379 0.0100 1.379 0.0100 -1FS C17 C16 DOUBLE y 1.393 0.0100 1.393 0.0100 -1FS C15 C14 DOUBLE y 1.388 0.0123 1.388 0.0123 -1FS C17 N3 SINGLE n 1.457 0.0200 1.457 0.0200 -1FS N3 O6 SINGLE n 1.221 0.0162 1.221 0.0162 -1FS C17 C18 SINGLE y 1.390 0.0111 1.390 0.0111 -1FS C14 O4 SINGLE n 1.391 0.0127 1.391 0.0127 -1FS C14 C19 SINGLE y 1.402 0.0131 1.402 0.0131 -1FS C18 C19 DOUBLE y 1.390 0.0116 1.390 0.0116 -1FS C19 C20 SINGLE n 1.438 0.0100 1.438 0.0100 -1FS C20 N4 TRIPLE n 1.149 0.0200 1.149 0.0200 -1FS C3 H1 SINGLE n 1.082 0.0130 0.942 0.0155 -1FS C5 H2 SINGLE n 1.082 0.0130 0.941 0.0200 -1FS C6 H3 SINGLE n 1.082 0.0130 0.942 0.0170 -1FS C9 H4 SINGLE n 1.082 0.0130 0.948 0.0100 -1FS C10 H5 SINGLE n 1.082 0.0130 0.939 0.0186 -1FS C12 H6 SINGLE n 1.082 0.0130 0.947 0.0108 -1FS C16 H7 SINGLE n 1.082 0.0130 0.941 0.0200 -1FS C15 H8 SINGLE n 1.082 0.0130 0.942 0.0170 -1FS C18 H9 SINGLE n 1.082 0.0130 0.942 0.0155 +1FS C11 CL SINGLE n 1.739 0.0111 1.739 0.0111 +1FS N2 O1 SINGLE n 1.222 0.0124 1.222 0.0124 +1FS C10 C11 SINGLE y 1.376 0.0116 1.376 0.0116 +1FS C9 C10 DOUBLE y 1.380 0.0108 1.380 0.0108 +1FS C11 C12 DOUBLE y 1.379 0.0100 1.379 0.0100 +1FS C8 C9 SINGLE y 1.373 0.0138 1.373 0.0138 +1FS C4 N2 SINGLE n 1.461 0.0133 1.461 0.0133 +1FS N2 O2 DOUBLE n 1.222 0.0124 1.222 0.0124 +1FS C12 C13 SINGLE y 1.375 0.0142 1.375 0.0142 +1FS C4 C5 DOUBLE y 1.379 0.0110 1.379 0.0110 +1FS C3 C4 SINGLE y 1.380 0.0100 1.380 0.0100 +1FS C5 C6 SINGLE y 1.382 0.0107 1.382 0.0107 +1FS C2 C3 DOUBLE y 1.390 0.0100 1.390 0.0100 +1FS C6 C7 DOUBLE y 1.383 0.0100 1.383 0.0100 +1FS C8 C13 DOUBLE y 1.396 0.0100 1.396 0.0100 +1FS O3 C8 SINGLE n 1.394 0.0100 1.394 0.0100 +1FS C13 O4 SINGLE n 1.388 0.0154 1.388 0.0154 +1FS O5 N3 DOUBLE n 1.222 0.0124 1.222 0.0124 +1FS C2 C7 SINGLE y 1.390 0.0100 1.390 0.0100 +1FS C1 C2 SINGLE n 1.436 0.0100 1.436 0.0100 +1FS O3 C7 SINGLE n 1.390 0.0119 1.390 0.0119 +1FS C1 N1 TRIPLE n 1.143 0.0104 1.143 0.0104 +1FS C16 C15 SINGLE y 1.382 0.0107 1.382 0.0107 +1FS C17 C16 DOUBLE y 1.379 0.0110 1.379 0.0110 +1FS C15 C14 DOUBLE y 1.383 0.0100 1.383 0.0100 +1FS C17 N3 SINGLE n 1.461 0.0133 1.461 0.0133 +1FS N3 O6 SINGLE n 1.222 0.0124 1.222 0.0124 +1FS C17 C18 SINGLE y 1.380 0.0100 1.380 0.0100 +1FS C14 O4 SINGLE n 1.390 0.0119 1.390 0.0119 +1FS C14 C19 SINGLE y 1.390 0.0100 1.390 0.0100 +1FS C18 C19 DOUBLE y 1.390 0.0100 1.390 0.0100 +1FS C19 C20 SINGLE n 1.436 0.0100 1.436 0.0100 +1FS C20 N4 TRIPLE n 1.143 0.0104 1.143 0.0104 +1FS C3 H1 SINGLE n 1.085 0.0150 0.941 0.0176 +1FS C5 H2 SINGLE n 1.085 0.0150 0.942 0.0165 +1FS C6 H3 SINGLE n 1.085 0.0150 0.937 0.0106 +1FS C9 H4 SINGLE n 1.085 0.0150 0.957 0.0200 +1FS C10 H5 SINGLE n 1.085 0.0150 0.939 0.0157 +1FS C12 H6 SINGLE n 1.085 0.0150 0.944 0.0115 +1FS C16 H7 SINGLE n 1.085 0.0150 0.942 0.0165 +1FS C15 H8 SINGLE n 1.085 0.0150 0.937 0.0106 +1FS C18 H9 SINGLE n 1.085 0.0150 0.941 0.0176 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -120,70 +166,71 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1FS C8 O3 C7 118.469 2.57 -1FS C2 C1 N1 177.968 1.50 -1FS C3 C2 C7 119.221 1.50 -1FS C3 C2 C1 120.714 1.50 -1FS C7 C2 C1 120.066 1.50 -1FS C4 C3 C2 119.992 1.50 -1FS C4 C3 H1 120.317 1.50 -1FS C2 C3 H1 119.691 1.50 -1FS N2 C4 C5 118.966 1.50 -1FS N2 C4 C3 118.736 1.50 -1FS C5 C4 C3 122.298 1.50 -1FS C4 C5 C6 118.977 1.50 -1FS C4 C5 H2 120.872 1.50 -1FS C6 C5 H2 120.151 1.50 -1FS C5 C6 C7 119.930 1.50 -1FS C5 C6 H3 119.926 1.50 -1FS C7 C6 H3 120.144 1.50 -1FS C6 C7 C2 119.582 1.50 -1FS C6 C7 O3 120.877 2.24 -1FS C2 C7 O3 119.541 2.02 -1FS C9 C8 C13 119.651 1.50 -1FS C9 C8 O3 122.067 2.43 -1FS C13 C8 O3 118.282 2.35 -1FS C10 C9 C8 119.974 1.50 -1FS C10 C9 H4 119.886 1.50 -1FS C8 C9 H4 120.141 1.50 -1FS C11 C10 C9 119.455 1.50 -1FS C11 C10 H5 120.350 1.50 -1FS C9 C10 H5 120.195 1.50 -1FS CL C11 C10 119.361 1.50 -1FS CL C11 C12 118.979 1.50 -1FS C10 C11 C12 121.660 1.50 -1FS C11 C12 C13 119.609 1.50 -1FS C11 C12 H6 120.380 1.50 -1FS C13 C12 H6 120.011 1.50 -1FS C16 C17 N3 118.966 1.50 -1FS C16 C17 C18 122.298 1.50 -1FS N3 C17 C18 118.736 1.50 -1FS C15 C16 C17 118.977 1.50 -1FS C15 C16 H7 120.151 1.50 -1FS C17 C16 H7 120.872 1.50 -1FS C16 C15 C14 119.930 1.50 -1FS C16 C15 H8 119.926 1.50 -1FS C14 C15 H8 120.144 1.50 -1FS C15 C14 O4 120.877 2.24 -1FS C15 C14 C19 119.582 1.50 -1FS O4 C14 C19 119.541 2.02 -1FS C12 C13 C8 119.651 1.50 -1FS C12 C13 O4 120.854 3.00 -1FS C8 C13 O4 119.495 2.35 -1FS C17 C18 C19 119.992 1.50 -1FS C17 C18 H9 120.317 1.50 -1FS C19 C18 H9 119.691 1.50 -1FS C14 C19 C18 119.221 1.50 -1FS C14 C19 C20 120.066 1.50 -1FS C18 C19 C20 120.714 1.50 -1FS C19 C20 N4 177.968 1.50 -1FS O5 N3 C17 118.257 1.50 -1FS O5 N3 O6 123.486 1.50 -1FS C17 N3 O6 118.257 1.50 -1FS C13 O4 C14 118.469 2.57 -1FS O1 N2 C4 118.257 1.50 -1FS O1 N2 O2 123.486 1.50 -1FS C4 N2 O2 118.257 1.50 +1FS C8 O3 C7 118.073 3.00 +1FS C2 C1 N1 180.000 3.00 +1FS C3 C2 C7 119.505 1.50 +1FS C3 C2 C1 120.358 1.50 +1FS C7 C2 C1 120.137 1.50 +1FS C4 C3 C2 119.539 2.36 +1FS C4 C3 H1 120.544 1.50 +1FS C2 C3 H1 119.916 1.50 +1FS N2 C4 C5 118.943 1.50 +1FS N2 C4 C3 118.709 1.50 +1FS C5 C4 C3 122.347 1.50 +1FS C4 C5 C6 118.997 1.50 +1FS C4 C5 H2 120.879 1.50 +1FS C6 C5 H2 120.124 1.50 +1FS C5 C6 C7 119.891 1.50 +1FS C5 C6 H3 120.035 1.50 +1FS C7 C6 H3 120.074 1.50 +1FS C6 C7 C2 119.721 1.50 +1FS C6 C7 O3 122.125 3.00 +1FS C2 C7 O3 118.154 2.11 +1FS C9 C8 C13 119.661 1.50 +1FS C9 C8 O3 122.454 3.00 +1FS C13 C8 O3 117.885 3.00 +1FS C10 C9 C8 119.937 1.50 +1FS C10 C9 H4 119.906 1.50 +1FS C8 C9 H4 120.157 1.50 +1FS C11 C10 C9 119.461 1.50 +1FS C11 C10 H5 120.351 1.50 +1FS C9 C10 H5 120.188 1.50 +1FS CL C11 C10 119.305 1.50 +1FS CL C11 C12 118.851 1.50 +1FS C10 C11 C12 121.845 1.50 +1FS C11 C12 C13 119.435 1.50 +1FS C11 C12 H6 120.597 1.50 +1FS C13 C12 H6 119.969 1.50 +1FS C16 C17 N3 118.943 1.50 +1FS C16 C17 C18 122.347 1.50 +1FS N3 C17 C18 118.709 1.50 +1FS C15 C16 C17 118.997 1.50 +1FS C15 C16 H7 120.124 1.50 +1FS C17 C16 H7 120.879 1.50 +1FS C16 C15 C14 119.891 1.50 +1FS C16 C15 H8 120.035 1.50 +1FS C14 C15 H8 120.074 1.50 +1FS C15 C14 O4 122.125 3.00 +1FS C15 C14 C19 119.721 1.50 +1FS O4 C14 C19 118.154 2.11 +1FS C12 C13 C8 119.661 1.50 +1FS C12 C13 O4 121.466 3.00 +1FS C8 C13 O4 118.872 3.00 +1FS C17 C18 C19 119.539 2.36 +1FS C17 C18 H9 120.544 1.50 +1FS C19 C18 H9 119.916 1.50 +1FS C14 C19 C18 119.505 1.50 +1FS C14 C19 C20 120.137 1.50 +1FS C18 C19 C20 120.358 1.50 +1FS C19 C20 N4 180.000 3.00 +1FS O5 N3 C17 118.248 1.50 +1FS O5 N3 O6 123.504 1.50 +1FS C17 N3 O6 118.248 1.50 +1FS C13 O4 C14 118.073 3.00 +1FS O1 N2 C4 118.248 1.50 +1FS O1 N2 O2 123.504 1.50 +1FS C4 N2 O2 118.248 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -194,100 +241,125 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1FS sp2_sp2_9 C6 C7 O3 C8 180.000 5.0 2 -1FS sp2_sp2_5 C9 C8 O3 C7 180.000 5.0 2 -1FS const_sp2_sp2_5 C11 C10 C9 C8 0.000 5.0 2 -1FS const_10 C9 C10 C11 CL 180.000 10.0 2 -1FS const_15 CL C11 C12 C13 180.000 10.0 2 -1FS const_18 C11 C12 C13 O4 180.000 10.0 2 -1FS const_22 C15 C16 C17 N3 180.000 10.0 2 -1FS const_71 N3 C17 C18 C19 180.000 10.0 2 -1FS sp2_sp2_11 C16 C17 N3 O5 180.000 5.0 2 -1FS const_25 C14 C15 C16 C17 0.000 10.0 2 -1FS const_31 O4 C14 C15 C16 180.000 10.0 2 -1FS const_36 O4 C14 C19 C20 0.000 10.0 2 -1FS sp2_sp2_15 C15 C14 O4 C13 180.000 5.0 2 -1FS sp2_sp2_7 C12 C13 O4 C14 180.000 5.0 2 -1FS const_38 C17 C18 C19 C20 180.000 10.0 2 -1FS other_tor_3 N4 C20 C19 C14 90.000 10.0 1 -1FS other_tor_1 N1 C1 C2 C3 90.000 10.0 1 -1FS const_43 C1 C2 C3 C4 180.000 10.0 2 -1FS const_68 C1 C2 C7 O3 0.000 10.0 2 -1FS const_46 C2 C3 C4 N2 180.000 10.0 2 -1FS sp2_sp2_1 C5 C4 N2 O1 180.000 5.0 2 -1FS const_51 N2 C4 C5 C6 180.000 10.0 2 -1FS const_53 C4 C5 C6 C7 0.000 10.0 2 -1FS const_58 C5 C6 C7 O3 180.000 10.0 2 -1FS const_sp2_sp2_3 O3 C8 C9 C10 180.000 5.0 2 -1FS const_64 O4 C13 C8 O3 0.000 10.0 2 +1FS sp2_sp2_1 C6 C7 O3 C8 180.000 5.0 2 +1FS sp2_sp2_2 C9 C8 O3 C7 180.000 5.0 2 +1FS const_0 C11 C10 C9 C8 0.000 0.0 1 +1FS const_1 C9 C10 C11 CL 180.000 0.0 1 +1FS const_2 CL C11 C12 C13 180.000 0.0 1 +1FS const_3 C11 C12 C13 O4 180.000 0.0 1 +1FS const_4 C15 C16 C17 N3 180.000 0.0 1 +1FS const_5 N3 C17 C18 C19 180.000 0.0 1 +1FS sp2_sp2_3 C16 C17 N3 O5 180.000 5.0 2 +1FS const_6 C14 C15 C16 C17 0.000 0.0 1 +1FS const_7 O4 C14 C15 C16 180.000 0.0 1 +1FS const_8 O4 C14 C19 C20 0.000 0.0 1 +1FS sp2_sp2_4 C15 C14 O4 C13 180.000 5.0 2 +1FS sp2_sp2_5 C12 C13 O4 C14 180.000 5.0 2 +1FS const_9 C17 C18 C19 C20 180.000 0.0 1 +1FS const_10 C1 C2 C3 C4 180.000 0.0 1 +1FS const_11 C1 C2 C7 O3 0.000 0.0 1 +1FS const_12 C2 C3 C4 N2 180.000 0.0 1 +1FS sp2_sp2_6 C5 C4 N2 O1 180.000 5.0 2 +1FS const_13 N2 C4 C5 C6 180.000 0.0 1 +1FS const_14 C4 C5 C6 C7 0.000 0.0 1 +1FS const_15 C5 C6 C7 O3 180.000 0.0 1 +1FS const_16 O3 C8 C9 C10 180.000 0.0 1 +1FS const_17 O4 C13 C8 O3 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1FS plan-1 C10 0.020 -1FS plan-1 C11 0.020 -1FS plan-1 C12 0.020 -1FS plan-1 C13 0.020 -1FS plan-1 C8 0.020 -1FS plan-1 C9 0.020 -1FS plan-1 CL 0.020 -1FS plan-1 H4 0.020 -1FS plan-1 H5 0.020 -1FS plan-1 H6 0.020 -1FS plan-1 O3 0.020 -1FS plan-1 O4 0.020 -1FS plan-2 C14 0.020 -1FS plan-2 C15 0.020 -1FS plan-2 C16 0.020 -1FS plan-2 C17 0.020 -1FS plan-2 C18 0.020 -1FS plan-2 C19 0.020 -1FS plan-2 C20 0.020 -1FS plan-2 H7 0.020 -1FS plan-2 H8 0.020 -1FS plan-2 H9 0.020 -1FS plan-2 N3 0.020 -1FS plan-2 O4 0.020 -1FS plan-3 C1 0.020 -1FS plan-3 C2 0.020 -1FS plan-3 C3 0.020 -1FS plan-3 C4 0.020 -1FS plan-3 C5 0.020 -1FS plan-3 C6 0.020 -1FS plan-3 C7 0.020 -1FS plan-3 H1 0.020 -1FS plan-3 H2 0.020 -1FS plan-3 H3 0.020 -1FS plan-3 N2 0.020 -1FS plan-3 O3 0.020 -1FS plan-4 C17 0.020 -1FS plan-4 N3 0.020 -1FS plan-4 O5 0.020 -1FS plan-4 O6 0.020 -1FS plan-5 C4 0.020 -1FS plan-5 N2 0.020 -1FS plan-5 O1 0.020 -1FS plan-5 O2 0.020 +1FS plan-1 C10 0.020 +1FS plan-1 C11 0.020 +1FS plan-1 C12 0.020 +1FS plan-1 C13 0.020 +1FS plan-1 C8 0.020 +1FS plan-1 C9 0.020 +1FS plan-1 CL 0.020 +1FS plan-1 H4 0.020 +1FS plan-1 H5 0.020 +1FS plan-1 H6 0.020 +1FS plan-1 O3 0.020 +1FS plan-1 O4 0.020 +1FS plan-2 C14 0.020 +1FS plan-2 C15 0.020 +1FS plan-2 C16 0.020 +1FS plan-2 C17 0.020 +1FS plan-2 C18 0.020 +1FS plan-2 C19 0.020 +1FS plan-2 C20 0.020 +1FS plan-2 H7 0.020 +1FS plan-2 H8 0.020 +1FS plan-2 H9 0.020 +1FS plan-2 N3 0.020 +1FS plan-2 O4 0.020 +1FS plan-3 C1 0.020 +1FS plan-3 C2 0.020 +1FS plan-3 C3 0.020 +1FS plan-3 C4 0.020 +1FS plan-3 C5 0.020 +1FS plan-3 C6 0.020 +1FS plan-3 C7 0.020 +1FS plan-3 H1 0.020 +1FS plan-3 H2 0.020 +1FS plan-3 H3 0.020 +1FS plan-3 N2 0.020 +1FS plan-3 O3 0.020 +1FS plan-4 C17 0.020 +1FS plan-4 N3 0.020 +1FS plan-4 O5 0.020 +1FS plan-4 O6 0.020 +1FS plan-5 C4 0.020 +1FS plan-5 N2 0.020 +1FS plan-5 O1 0.020 +1FS plan-5 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1FS ring-1 C8 YES +1FS ring-1 C9 YES +1FS ring-1 C10 YES +1FS ring-1 C11 YES +1FS ring-1 C12 YES +1FS ring-1 C13 YES +1FS ring-2 C17 YES +1FS ring-2 C16 YES +1FS ring-2 C15 YES +1FS ring-2 C14 YES +1FS ring-2 C18 YES +1FS ring-2 C19 YES +1FS ring-3 C2 YES +1FS ring-3 C3 YES +1FS ring-3 C4 YES +1FS ring-3 C5 YES +1FS ring-3 C6 YES +1FS ring-3 C7 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1FS SMILES ACDLabs 12.01 Clc3cc(Oc1ccc([N+]([O-])=O)cc1C#N)c(Oc2ccc([N+]([O-])=O)cc2C#N)cc3 -1FS InChI InChI 1.03 InChI=1S/C20H9ClN4O6/c21-14-1-4-19(30-17-5-2-15(24(26)27)7-12(17)10-22)20(9-14)31-18-6-3-16(25(28)29)8-13(18)11-23/h1-9H -1FS InChIKey InChI 1.03 FXXUXJLPGCBXLY-UHFFFAOYSA-N -1FS SMILES_CANONICAL CACTVS 3.370 "[O-][N+](=O)c1ccc(Oc2ccc(Cl)cc2Oc3ccc(cc3C#N)[N+]([O-])=O)c(c1)C#N" -1FS SMILES CACTVS 3.370 "[O-][N+](=O)c1ccc(Oc2ccc(Cl)cc2Oc3ccc(cc3C#N)[N+]([O-])=O)c(c1)C#N" -1FS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(c(cc1[N+](=O)[O-])C#N)Oc2ccc(cc2Oc3ccc(cc3C#N)[N+](=O)[O-])Cl -1FS SMILES "OpenEye OEToolkits" 1.7.6 c1cc(c(cc1[N+](=O)[O-])C#N)Oc2ccc(cc2Oc3ccc(cc3C#N)[N+](=O)[O-])Cl +1FS SMILES ACDLabs 12.01 "Clc3cc(Oc1ccc([N+]([O-])=O)cc1C#N)c(Oc2ccc([N+]([O-])=O)cc2C#N)cc3" +1FS InChI InChI 1.03 "InChI=1S/C20H9ClN4O6/c21-14-1-4-19(30-17-5-2-15(24(26)27)7-12(17)10-22)20(9-14)31-18-6-3-16(25(28)29)8-13(18)11-23/h1-9H" +1FS InChIKey InChI 1.03 FXXUXJLPGCBXLY-UHFFFAOYSA-N +1FS SMILES_CANONICAL CACTVS 3.370 "[O-][N+](=O)c1ccc(Oc2ccc(Cl)cc2Oc3ccc(cc3C#N)[N+]([O-])=O)c(c1)C#N" +1FS SMILES CACTVS 3.370 "[O-][N+](=O)c1ccc(Oc2ccc(Cl)cc2Oc3ccc(cc3C#N)[N+]([O-])=O)c(c1)C#N" +1FS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1[N+](=O)[O-])C#N)Oc2ccc(cc2Oc3ccc(cc3C#N)[N+](=O)[O-])Cl" +1FS SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1[N+](=O)[O-])C#N)Oc2ccc(cc2Oc3ccc(cc3C#N)[N+](=O)[O-])Cl" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1FS acedrg 243 "dictionary generator" -1FS acedrg_database 11 "data source" -1FS rdkit 2017.03.2 "Chemoinformatics tool" -1FS refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1FS acedrg 326 "dictionary generator" +1FS acedrg_database 12 "data source" +1FS rdkit 2023.03.3 "Chemoinformatics tool" +1FS servalcat 0.4.120 'optimization tool' diff --git a/1/1H5.cif b/1/1H5.cif index 1641b1da4..6a205b941 100644 --- a/1/1H5.cif +++ b/1/1H5.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,115 +7,164 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1H5 1H5 N-{3-[(4S,5R)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide NON-POLYMER 42 28 . -# +1H5 1H5 "N-{3-[(4S,5R)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide" NON-POLYMER 42 28 . + data_comp_1H5 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1H5 C2 C CR16 0 20.657 40.349 -7.458 -1H5 C3 C CR16 0 20.585 39.754 -8.708 -1H5 C4 C CR6 0 19.348 39.456 -9.235 -1H5 C5 C CR6 0 18.151 39.733 -8.563 -1H5 C6 C CR16 0 18.246 40.333 -7.302 -1H5 C8 C CT 0 16.776 39.389 -9.173 -1H5 C9 C CH2 0 16.690 37.883 -9.414 -1H5 C10 C CH1 0 16.521 40.162 -10.476 -1H5 C11 C CH2 0 16.251 41.623 -10.220 -1H5 C13 C CR6 0 15.019 40.861 -8.290 -1H5 N14 N NRD6 0 15.684 39.687 -8.220 -1H5 C1 C CR6 0 19.491 40.637 -6.760 -1H5 F7 F F 0 19.342 38.877 -10.458 -1H5 O12 O O2 0 15.214 41.824 -9.221 -1H5 F15 F F 0 15.420 39.624 -11.111 -1H5 N16 N NH2 0 14.064 41.157 -7.413 -1H5 N17 N NH1 0 19.563 41.245 -5.482 -1H5 C18 C C 0 19.815 42.544 -5.187 -1H5 C19 C CR6 0 20.290 42.779 -3.779 -1H5 O20 O O 0 19.679 43.483 -5.967 -1H5 N21 N NRD6 0 19.485 42.369 -2.785 -1H5 C22 C CR16 0 19.890 42.569 -1.517 -1H5 C23 C CR6 0 21.103 43.183 -1.188 -1H5 C24 C CR16 0 21.924 43.603 -2.247 -1H5 C25 C CR16 0 21.512 43.398 -3.556 -1H5 C26 C CSP 0 21.460 43.359 0.195 -1H5 N27 N NSP 0 21.707 43.543 1.305 -1H5 F28 F F 0 15.442 37.469 -9.612 -1H5 H1 H H 0 21.492 40.558 -7.084 -1H5 H2 H H 0 21.368 39.555 -9.190 -1H5 H3 H H 0 17.475 40.534 -6.817 -1H5 H4 H H 0 17.058 37.417 -8.642 -1H5 H5 H H 0 17.217 37.656 -10.197 -1H5 H6 H H 0 17.288 40.080 -11.075 -1H5 H7 H H 0 15.971 42.052 -11.054 -1H5 H8 H H 0 17.072 42.059 -9.914 -1H5 H9 H H 0 13.869 40.592 -6.773 -1H5 H10 H H 0 13.631 41.916 -7.474 -1H5 H11 H H 0 19.418 40.716 -4.797 -1H5 H12 H H 0 19.326 42.281 -0.816 -1H5 H13 H H 0 22.750 44.021 -2.069 -1H5 H14 H H 0 22.050 43.674 -4.274 +1H5 C2 C2 C CR16 0 20.780 40.512 -7.928 +1H5 C3 C3 C CR16 0 20.526 39.872 -9.120 +1H5 C4 C4 C CR6 0 19.230 39.547 -9.442 +1H5 C5 C5 C CR6 0 18.140 39.831 -8.610 +1H5 C6 C6 C CR16 0 18.434 40.475 -7.403 +1H5 C8 C8 C CT 0 16.670 39.459 -8.982 +1H5 C9 C9 C CH2 0 16.576 37.934 -9.051 +1H5 C10 C10 C CH1 0 16.185 40.153 -10.269 +1H5 C11 C11 C CH2 0 15.917 41.621 -10.022 +1H5 C13 C13 C CR6 0 15.048 40.948 -7.887 +1H5 N14 N14 N N20 0 15.756 39.812 -7.888 +1H5 C1 C1 C CR6 0 19.743 40.808 -7.050 +1H5 F7 F7 F F 0 19.056 38.924 -10.634 +1H5 O12 O12 O O 0 15.064 41.841 -8.869 +1H5 F15 F15 F F 0 15.007 39.596 -10.718 +1H5 N16 N16 N NH2 0 14.243 41.261 -6.881 +1H5 N17 N17 N NH1 0 19.906 41.473 -5.798 +1H5 C18 C18 C C 0 20.971 42.133 -5.266 +1H5 C19 C19 C CR6 0 20.788 42.556 -3.826 +1H5 O20 O20 O O 0 22.014 42.383 -5.860 +1H5 N21 N21 N N20 0 19.633 42.217 -3.234 +1H5 C22 C22 C CR16 0 19.449 42.576 -1.965 +1H5 C23 C23 C CR6 0 20.404 43.284 -1.231 +1H5 C24 C24 C CR16 0 21.594 43.624 -1.860 +1H5 C25 C25 C CR16 0 21.792 43.256 -3.171 +1H5 C26 C26 C CSP 0 20.147 43.643 0.137 +1H5 N27 N27 N NSP 0 19.942 43.928 1.225 +1H5 F28 F28 F F 0 15.324 37.493 -9.168 +1H5 H1 H1 H H 0 21.665 40.727 -7.702 +1H5 H2 H2 H H 0 21.225 39.662 -9.709 +1H5 H3 H3 H H 0 17.741 40.687 -6.812 +1H5 H4 H4 H H 0 17.070 37.603 -9.820 +1H5 H5 H5 H H 0 16.943 37.550 -8.236 +1H5 H6 H6 H H 0 16.859 40.067 -10.972 +1H5 H7 H7 H H 0 15.485 42.011 -10.814 +1H5 H8 H8 H H 0 16.770 42.088 -9.878 +1H5 H9 H9 H H 0 14.175 40.724 -6.193 +1H5 H10 H10 H H 0 13.776 42.002 -6.898 +1H5 H11 H11 H H 0 19.211 41.451 -5.264 +1H5 H12 H12 H H 0 18.636 42.340 -1.548 +1H5 H13 H13 H H 0 22.263 44.102 -1.397 +1H5 H14 H14 H H 0 22.586 43.478 -3.606 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1H5 C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +1H5 C3 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +1H5 C4 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(F){1|C<3>,1|N<2>,2|C<4>,2|H<1>} +1H5 C5 C[6a](C[6]C[6]N[6]C)(C[6a]C[6a]F)(C[6a]C[6a]H){1|C<4>,1|F<1>,1|N<3>,2|C<3>,2|H<1>} +1H5 C6 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>,1|N<2>,2|C<4>} +1H5 C8 C[6](C[6a]C[6a]2)(C[6]C[6]FH)(N[6]C[6])(CFHH){1|F<1>,1|N<3>,1|O<2>,2|C<3>,3|H<1>} +1H5 C9 C(C[6]C[6a]C[6]N[6])(F)(H)2 +1H5 C10 C[6](C[6]C[6a]N[6]C)(C[6]O[6]HH)(F)(H){3|C<3>} +1H5 C11 C[6](C[6]C[6]FH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|N<2>,1|N<3>} +1H5 C13 C[6](N[6]C[6])(O[6]C[6])(NHH){1|C<3>,2|C<4>,2|H<1>} +1H5 N14 N[6](C[6]C[6a]C[6]C)(C[6]O[6]N){1|C<4>,1|F<1>,1|H<1>,2|C<3>} +1H5 C1 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|C<4>,1|H<1>} +1H5 F7 F(C[6a]C[6a]2) +1H5 O12 O[6](C[6]C[6]HH)(C[6]N[6]N){1|C<4>,1|F<1>,1|H<1>} +1H5 F15 F(C[6]C[6]2H) +1H5 N16 N(C[6]N[6]O[6])(H)2 +1H5 N17 N(C[6a]C[6a]2)(CC[6a]O)(H) +1H5 C18 C(C[6a]C[6a]N[6a])(NC[6a]H)(O) +1H5 C19 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNO){1|C<3>,2|H<1>} +1H5 O20 O(CC[6a]N) +1H5 N21 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +1H5 C22 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +1H5 C23 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN){1|C<3>,1|H<1>} +1H5 C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +1H5 C25 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<2>,1|C<3>} +1H5 C26 C(C[6a]C[6a]2)(N) +1H5 N27 N(CC[6a]) +1H5 F28 F(CC[6]HH) +1H5 H1 H(C[6a]C[6a]2) +1H5 H2 H(C[6a]C[6a]2) +1H5 H3 H(C[6a]C[6a]2) +1H5 H4 H(CC[6]FH) +1H5 H5 H(CC[6]FH) +1H5 H6 H(C[6]C[6]2F) +1H5 H7 H(C[6]C[6]O[6]H) +1H5 H8 H(C[6]C[6]O[6]H) +1H5 H9 H(NC[6]H) +1H5 H10 H(NC[6]H) +1H5 H11 H(NC[6a]C) +1H5 H12 H(C[6a]C[6a]N[6a]) +1H5 H13 H(C[6a]C[6a]2) +1H5 H14 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1H5 C4 F7 SINGLE n 1.351 0.0200 1.351 0.0200 -1H5 C10 F15 SINGLE n 1.376 0.0200 1.376 0.0200 -1H5 C10 C11 SINGLE n 1.502 0.0118 1.502 0.0118 -1H5 C8 C10 SINGLE n 1.529 0.0100 1.529 0.0100 -1H5 C9 F28 SINGLE n 1.328 0.0139 1.328 0.0139 -1H5 C8 C9 SINGLE n 1.523 0.0103 1.523 0.0103 -1H5 C3 C4 SINGLE y 1.374 0.0100 1.374 0.0100 -1H5 C4 C5 DOUBLE y 1.388 0.0100 1.388 0.0100 -1H5 C11 O12 SINGLE n 1.450 0.0124 1.450 0.0124 -1H5 C2 C3 DOUBLE y 1.385 0.0100 1.385 0.0100 -1H5 C5 C8 SINGLE n 1.529 0.0100 1.529 0.0100 -1H5 C8 N14 SINGLE n 1.466 0.0158 1.466 0.0158 -1H5 C5 C6 SINGLE y 1.388 0.0100 1.388 0.0100 -1H5 C13 O12 SINGLE n 1.348 0.0194 1.348 0.0194 -1H5 C2 C1 SINGLE y 1.388 0.0100 1.388 0.0100 -1H5 C13 N14 DOUBLE n 1.340 0.0200 1.340 0.0200 -1H5 C13 N16 SINGLE n 1.323 0.0200 1.323 0.0200 -1H5 C6 C1 DOUBLE y 1.388 0.0100 1.388 0.0100 -1H5 C1 N17 SINGLE n 1.417 0.0100 1.417 0.0100 -1H5 C18 O20 DOUBLE n 1.228 0.0106 1.228 0.0106 -1H5 N17 C18 SINGLE n 1.352 0.0123 1.352 0.0123 -1H5 C18 C19 SINGLE n 1.503 0.0100 1.503 0.0100 -1H5 C19 C25 SINGLE y 1.385 0.0100 1.385 0.0100 -1H5 C19 N21 DOUBLE y 1.338 0.0100 1.338 0.0100 -1H5 C24 C25 DOUBLE y 1.383 0.0120 1.383 0.0120 -1H5 N21 C22 SINGLE y 1.338 0.0130 1.338 0.0130 -1H5 C23 C24 SINGLE y 1.399 0.0124 1.399 0.0124 -1H5 C22 C23 DOUBLE y 1.395 0.0100 1.395 0.0100 -1H5 C23 C26 SINGLE n 1.440 0.0102 1.440 0.0102 -1H5 C26 N27 TRIPLE n 1.149 0.0200 1.149 0.0200 -1H5 C2 H1 SINGLE n 1.082 0.0130 0.939 0.0128 -1H5 C3 H2 SINGLE n 1.082 0.0130 0.941 0.0167 -1H5 C6 H3 SINGLE n 1.082 0.0130 0.934 0.0100 -1H5 C9 H4 SINGLE n 1.089 0.0100 0.973 0.0148 -1H5 C9 H5 SINGLE n 1.089 0.0100 0.973 0.0148 -1H5 C10 H6 SINGLE n 1.089 0.0100 0.980 0.0154 -1H5 C11 H7 SINGLE n 1.089 0.0100 0.978 0.0171 -1H5 C11 H8 SINGLE n 1.089 0.0100 0.978 0.0171 -1H5 N16 H9 SINGLE n 1.016 0.0100 0.875 0.0200 -1H5 N16 H10 SINGLE n 1.016 0.0100 0.875 0.0200 -1H5 N17 H11 SINGLE n 1.016 0.0100 0.876 0.0200 -1H5 C22 H12 SINGLE n 1.082 0.0130 0.945 0.0109 -1H5 C24 H13 SINGLE n 1.082 0.0130 0.943 0.0178 -1H5 C25 H14 SINGLE n 1.082 0.0130 0.939 0.0148 +1H5 C4 F7 SINGLE n 1.353 0.0200 1.353 0.0200 +1H5 C10 F15 SINGLE n 1.371 0.0200 1.371 0.0200 +1H5 C10 C11 SINGLE n 1.506 0.0100 1.506 0.0100 +1H5 C8 C10 SINGLE n 1.526 0.0100 1.526 0.0100 +1H5 C9 F28 SINGLE n 1.328 0.0195 1.328 0.0195 +1H5 C8 C9 SINGLE n 1.522 0.0103 1.522 0.0103 +1H5 C3 C4 SINGLE y 1.377 0.0100 1.377 0.0100 +1H5 C4 C5 DOUBLE y 1.389 0.0100 1.389 0.0100 +1H5 C11 O12 SINGLE n 1.447 0.0100 1.447 0.0100 +1H5 C2 C3 DOUBLE y 1.381 0.0107 1.381 0.0107 +1H5 C5 C8 SINGLE n 1.536 0.0111 1.536 0.0111 +1H5 C8 N14 SINGLE n 1.461 0.0100 1.461 0.0100 +1H5 C5 C6 SINGLE y 1.391 0.0100 1.391 0.0100 +1H5 C13 O12 SINGLE n 1.316 0.0200 1.316 0.0200 +1H5 C2 C1 SINGLE y 1.389 0.0105 1.389 0.0105 +1H5 C13 N14 DOUBLE n 1.322 0.0200 1.322 0.0200 +1H5 C13 N16 SINGLE n 1.322 0.0152 1.322 0.0152 +1H5 C6 C1 DOUBLE y 1.391 0.0100 1.391 0.0100 +1H5 C1 N17 SINGLE n 1.417 0.0100 1.417 0.0100 +1H5 C18 O20 DOUBLE n 1.224 0.0100 1.224 0.0100 +1H5 N17 C18 SINGLE n 1.350 0.0115 1.350 0.0115 +1H5 C18 C19 SINGLE n 1.503 0.0100 1.503 0.0100 +1H5 C19 C25 SINGLE y 1.385 0.0100 1.385 0.0100 +1H5 C19 N21 DOUBLE y 1.338 0.0100 1.338 0.0100 +1H5 C24 C25 DOUBLE y 1.377 0.0100 1.377 0.0100 +1H5 N21 C22 SINGLE y 1.330 0.0100 1.330 0.0100 +1H5 C23 C24 SINGLE y 1.390 0.0100 1.390 0.0100 +1H5 C22 C23 DOUBLE y 1.399 0.0107 1.399 0.0107 +1H5 C23 C26 SINGLE n 1.438 0.0100 1.438 0.0100 +1H5 C26 N27 TRIPLE n 1.143 0.0104 1.143 0.0104 +1H5 C2 H1 SINGLE n 1.085 0.0150 0.940 0.0138 +1H5 C3 H2 SINGLE n 1.085 0.0150 0.938 0.0142 +1H5 C6 H3 SINGLE n 1.085 0.0150 0.936 0.0100 +1H5 C9 H4 SINGLE n 1.092 0.0100 0.973 0.0153 +1H5 C9 H5 SINGLE n 1.092 0.0100 0.973 0.0153 +1H5 C10 H6 SINGLE n 1.092 0.0100 0.981 0.0162 +1H5 C11 H7 SINGLE n 1.092 0.0100 0.983 0.0132 +1H5 C11 H8 SINGLE n 1.092 0.0100 0.983 0.0132 +1H5 N16 H9 SINGLE n 1.013 0.0120 0.875 0.0200 +1H5 N16 H10 SINGLE n 1.013 0.0120 0.875 0.0200 +1H5 N17 H11 SINGLE n 1.013 0.0120 0.873 0.0200 +1H5 C22 H12 SINGLE n 1.085 0.0150 0.944 0.0108 +1H5 C24 H13 SINGLE n 1.085 0.0150 0.943 0.0163 +1H5 C25 H14 SINGLE n 1.085 0.0150 0.933 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -124,79 +172,80 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1H5 C3 C2 C1 120.192 1.50 -1H5 C3 C2 H1 119.874 1.50 -1H5 C1 C2 H1 119.935 1.50 -1H5 C4 C3 C2 118.676 1.50 -1H5 C4 C3 H2 120.520 1.50 -1H5 C2 C3 H2 120.804 1.50 -1H5 F7 C4 C3 117.947 1.50 -1H5 F7 C4 C5 119.285 1.50 -1H5 C3 C4 C5 122.768 1.50 -1H5 C4 C5 C8 120.542 1.50 -1H5 C4 C5 C6 118.915 1.66 -1H5 C8 C5 C6 120.542 1.50 -1H5 C5 C6 C1 119.303 1.50 -1H5 C5 C6 H3 120.063 1.50 -1H5 C1 C6 H3 120.634 1.50 -1H5 C10 C8 C9 111.163 2.25 -1H5 C10 C8 C5 112.164 2.36 -1H5 C10 C8 N14 112.961 3.00 -1H5 C9 C8 C5 109.817 1.60 -1H5 C9 C8 N14 106.943 1.50 -1H5 C5 C8 N14 110.460 2.74 -1H5 F28 C9 C8 112.581 1.50 -1H5 F28 C9 H4 109.569 1.50 -1H5 F28 C9 H5 109.569 1.50 -1H5 C8 C9 H4 109.404 1.50 -1H5 C8 C9 H5 109.404 1.50 -1H5 H4 C9 H5 109.401 1.50 -1H5 F15 C10 C11 108.720 1.50 -1H5 F15 C10 C8 108.720 1.50 -1H5 F15 C10 H6 108.822 1.50 -1H5 C11 C10 C8 111.124 1.57 -1H5 C11 C10 H6 109.497 1.50 -1H5 C8 C10 H6 109.791 1.50 -1H5 C10 C11 O12 111.423 1.50 -1H5 C10 C11 H7 109.406 1.50 -1H5 C10 C11 H8 109.406 1.50 -1H5 O12 C11 H7 108.759 1.50 -1H5 O12 C11 H8 108.759 1.50 -1H5 H7 C11 H8 108.242 1.50 -1H5 O12 C13 N14 127.326 2.43 -1H5 O12 C13 N16 112.583 1.72 -1H5 N14 C13 N16 120.092 1.93 -1H5 C8 N14 C13 118.328 2.71 -1H5 C2 C1 C6 120.147 2.01 -1H5 C2 C1 N17 119.774 2.93 -1H5 C6 C1 N17 120.080 3.00 -1H5 C11 O12 C13 119.296 2.75 -1H5 C13 N16 H9 119.889 1.50 -1H5 C13 N16 H10 119.889 1.50 -1H5 H9 N16 H10 120.221 2.14 -1H5 C1 N17 C18 128.122 1.50 -1H5 C1 N17 H11 116.320 1.66 -1H5 C18 N17 H11 115.558 1.81 -1H5 O20 C18 N17 125.177 1.50 -1H5 O20 C18 C19 121.024 1.50 -1H5 N17 C18 C19 113.799 1.50 -1H5 C18 C19 C25 119.732 1.50 -1H5 C18 C19 N21 117.075 1.50 -1H5 C25 C19 N21 123.193 1.50 -1H5 C19 N21 C22 117.532 1.50 -1H5 N21 C22 C23 123.009 1.50 -1H5 N21 C22 H12 118.421 1.50 -1H5 C23 C22 H12 118.570 1.50 -1H5 C24 C23 C22 117.629 1.50 -1H5 C24 C23 C26 122.884 1.50 -1H5 C22 C23 C26 119.486 3.00 -1H5 C25 C24 C23 119.753 1.50 -1H5 C25 C24 H13 120.178 1.50 -1H5 C23 C24 H13 120.069 1.50 -1H5 C19 C25 C24 118.884 1.50 -1H5 C19 C25 H14 120.720 1.50 -1H5 C24 C25 H14 120.395 1.50 -1H5 C23 C26 N27 177.968 1.50 +1H5 C3 C2 C1 120.204 1.50 +1H5 C3 C2 H1 119.905 1.50 +1H5 C1 C2 H1 119.887 1.50 +1H5 C4 C3 C2 118.684 1.50 +1H5 C4 C3 H2 120.422 1.50 +1H5 C2 C3 H2 120.895 1.50 +1H5 F7 C4 C3 117.967 1.50 +1H5 F7 C4 C5 119.082 1.50 +1H5 C3 C4 C5 122.951 1.50 +1H5 C4 C5 C8 120.374 1.50 +1H5 C4 C5 C6 118.942 2.58 +1H5 C8 C5 C6 120.685 1.52 +1H5 C5 C6 C1 119.270 1.50 +1H5 C5 C6 H3 120.302 1.50 +1H5 C1 C6 H3 120.428 1.50 +1H5 C10 C8 C9 110.770 3.00 +1H5 C10 C8 C5 111.971 2.79 +1H5 C10 C8 N14 110.218 1.70 +1H5 C9 C8 C5 109.446 2.20 +1H5 C9 C8 N14 107.075 1.50 +1H5 C5 C8 N14 110.412 1.74 +1H5 F28 C9 C8 112.186 1.50 +1H5 F28 C9 H4 107.877 3.00 +1H5 F28 C9 H5 107.877 3.00 +1H5 C8 C9 H4 109.410 1.50 +1H5 C8 C9 H5 109.410 1.50 +1H5 H4 C9 H5 110.003 3.00 +1H5 F15 C10 C11 108.803 2.44 +1H5 F15 C10 C8 108.803 2.44 +1H5 F15 C10 H6 108.886 1.50 +1H5 C11 C10 C8 109.097 1.50 +1H5 C11 C10 H6 109.458 2.86 +1H5 C8 C10 H6 109.491 1.50 +1H5 C10 C11 O12 111.471 1.73 +1H5 C10 C11 H7 109.400 1.68 +1H5 C10 C11 H8 109.400 1.68 +1H5 O12 C11 H7 108.853 1.79 +1H5 O12 C11 H8 108.853 1.79 +1H5 H7 C11 H8 108.230 2.10 +1H5 O12 C13 N14 127.450 3.00 +1H5 O12 C13 N16 112.331 2.83 +1H5 N14 C13 N16 120.220 3.00 +1H5 C8 N14 C13 118.677 3.00 +1H5 C2 C1 C6 119.954 3.00 +1H5 C2 C1 N17 119.864 3.00 +1H5 C6 C1 N17 120.182 3.00 +1H5 C11 O12 C13 119.134 3.00 +1H5 C13 N16 H9 119.882 2.84 +1H5 C13 N16 H10 119.882 2.84 +1H5 H9 N16 H10 120.237 3.00 +1H5 C1 N17 C18 127.949 1.50 +1H5 C1 N17 H11 116.376 3.00 +1H5 C18 N17 H11 115.675 3.00 +1H5 O20 C18 N17 125.063 1.50 +1H5 O20 C18 C19 120.979 1.50 +1H5 N17 C18 C19 113.958 1.50 +1H5 C18 C19 C25 119.691 1.50 +1H5 C18 C19 N21 117.154 1.50 +1H5 C25 C19 N21 123.154 1.50 +1H5 C19 N21 C22 116.859 1.50 +1H5 N21 C22 C23 122.636 1.50 +1H5 N21 C22 H12 118.344 1.50 +1H5 C23 C22 H12 119.020 1.50 +1H5 C24 C23 C22 118.749 1.50 +1H5 C24 C23 C26 121.287 1.50 +1H5 C22 C23 C26 119.964 1.50 +1H5 C25 C24 C23 119.826 1.50 +1H5 C25 C24 H13 119.812 1.50 +1H5 C23 C24 H13 120.362 1.50 +1H5 C19 C25 C24 118.775 1.50 +1H5 C19 C25 H14 120.715 1.50 +1H5 C24 C25 H14 120.510 1.50 +1H5 C23 C26 N27 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -207,31 +256,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1H5 const_19 C1 C2 C3 C4 0.000 10.0 2 -1H5 const_41 N17 C1 C2 C3 180.000 10.0 2 -1H5 sp2_sp2_9 C2 C1 N17 C18 180.000 5.0 2 -1H5 sp2_sp2_15 O20 C18 N17 C1 0.000 5.0 2 -1H5 sp2_sp2_19 O20 C18 C19 C25 0.000 5.0 2 -1H5 const_44 C18 C19 N21 C22 180.000 10.0 2 -1H5 const_sp2_sp2_3 C18 C19 C25 C24 180.000 5.0 2 -1H5 const_24 C2 C3 C4 F7 180.000 10.0 2 -1H5 const_17 C23 C22 N21 C19 0.000 10.0 2 -1H5 const_14 N21 C22 C23 C26 180.000 10.0 2 -1H5 const_11 C26 C23 C24 C25 180.000 10.0 2 -1H5 other_tor_1 N27 C26 C23 C24 90.000 10.0 1 -1H5 const_sp2_sp2_5 C23 C24 C25 C19 0.000 5.0 2 -1H5 const_30 F7 C4 C5 C8 0.000 10.0 2 -1H5 const_31 C4 C5 C6 C1 0.000 10.0 2 -1H5 sp2_sp3_2 C4 C5 C8 C9 -90.000 10.0 6 -1H5 const_37 N17 C1 C6 C5 180.000 10.0 2 -1H5 sp2_sp3_8 C13 N14 C8 C9 120.000 10.0 6 -1H5 sp3_sp3_22 C10 C8 C9 F28 180.000 10.0 3 -1H5 sp3_sp3_5 F15 C10 C8 C9 60.000 10.0 3 -1H5 sp3_sp3_13 F15 C10 C11 O12 180.000 10.0 3 -1H5 sp3_sp3_19 C10 C11 O12 C13 60.000 10.0 3 -1H5 sp2_sp2_4 N16 C13 N14 C8 180.000 5.0 2 -1H5 sp2_sp2_2 N16 C13 O12 C11 180.000 5.0 2 -1H5 sp2_sp2_5 O12 C13 N16 H9 180.000 5.0 2 +1H5 const_0 C1 C2 C3 C4 0.000 0.0 1 +1H5 const_1 N17 C1 C2 C3 180.000 0.0 1 +1H5 sp2_sp2_1 C2 C1 N17 C18 180.000 5.0 2 +1H5 sp2_sp2_2 O20 C18 N17 C1 0.000 5.0 2 +1H5 sp2_sp2_3 O20 C18 C19 C25 0.000 5.0 2 +1H5 const_2 C18 C19 N21 C22 180.000 0.0 1 +1H5 const_3 C18 C19 C25 C24 180.000 0.0 1 +1H5 const_4 C2 C3 C4 F7 180.000 0.0 1 +1H5 const_5 C23 C22 N21 C19 0.000 0.0 1 +1H5 const_6 N21 C22 C23 C26 180.000 0.0 1 +1H5 const_7 C26 C23 C24 C25 180.000 0.0 1 +1H5 const_8 C23 C24 C25 C19 0.000 0.0 1 +1H5 const_9 F7 C4 C5 C8 0.000 0.0 1 +1H5 const_10 C4 C5 C6 C1 0.000 0.0 1 +1H5 sp2_sp3_1 C4 C5 C8 C9 -90.000 20.0 6 +1H5 const_11 N17 C1 C6 C5 180.000 0.0 1 +1H5 sp2_sp3_2 C13 N14 C8 C9 120.000 20.0 6 +1H5 sp3_sp3_1 C10 C8 C9 F28 180.000 10.0 3 +1H5 sp3_sp3_2 F15 C10 C8 C9 60.000 10.0 3 +1H5 sp3_sp3_3 F15 C10 C11 O12 180.000 10.0 3 +1H5 sp2_sp3_3 C10 C11 O12 C13 60.000 20.0 3 +1H5 sp2_sp2_4 N16 C13 N14 C8 180.000 5.0 1 +1H5 sp2_sp2_5 N16 C13 O12 C11 180.000 5.0 1 +1H5 sp2_sp2_6 O12 C13 N16 H9 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -240,71 +289,98 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1H5 chir_1 C8 N14 C10 C9 positive -1H5 chir_2 C10 F15 C11 C8 negative +1H5 chir_1 C8 N14 C10 C9 positive +1H5 chir_2 C10 F15 C11 C8 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1H5 plan-1 C1 0.020 -1H5 plan-1 C2 0.020 -1H5 plan-1 C3 0.020 -1H5 plan-1 C4 0.020 -1H5 plan-1 C5 0.020 -1H5 plan-1 C6 0.020 -1H5 plan-1 C8 0.020 -1H5 plan-1 F7 0.020 -1H5 plan-1 H1 0.020 -1H5 plan-1 H2 0.020 -1H5 plan-1 H3 0.020 -1H5 plan-1 N17 0.020 -1H5 plan-2 C18 0.020 -1H5 plan-2 C19 0.020 -1H5 plan-2 C22 0.020 -1H5 plan-2 C23 0.020 -1H5 plan-2 C24 0.020 -1H5 plan-2 C25 0.020 -1H5 plan-2 C26 0.020 -1H5 plan-2 H12 0.020 -1H5 plan-2 H13 0.020 -1H5 plan-2 H14 0.020 -1H5 plan-2 N21 0.020 -1H5 plan-3 C13 0.020 -1H5 plan-3 N14 0.020 -1H5 plan-3 N16 0.020 -1H5 plan-3 O12 0.020 -1H5 plan-4 C13 0.020 -1H5 plan-4 H10 0.020 -1H5 plan-4 H9 0.020 -1H5 plan-4 N16 0.020 -1H5 plan-5 C1 0.020 -1H5 plan-5 C18 0.020 -1H5 plan-5 H11 0.020 -1H5 plan-5 N17 0.020 -1H5 plan-6 C18 0.020 -1H5 plan-6 C19 0.020 -1H5 plan-6 N17 0.020 -1H5 plan-6 O20 0.020 +1H5 plan-1 C1 0.020 +1H5 plan-1 C2 0.020 +1H5 plan-1 C3 0.020 +1H5 plan-1 C4 0.020 +1H5 plan-1 C5 0.020 +1H5 plan-1 C6 0.020 +1H5 plan-1 C8 0.020 +1H5 plan-1 F7 0.020 +1H5 plan-1 H1 0.020 +1H5 plan-1 H2 0.020 +1H5 plan-1 H3 0.020 +1H5 plan-1 N17 0.020 +1H5 plan-2 C18 0.020 +1H5 plan-2 C19 0.020 +1H5 plan-2 C22 0.020 +1H5 plan-2 C23 0.020 +1H5 plan-2 C24 0.020 +1H5 plan-2 C25 0.020 +1H5 plan-2 C26 0.020 +1H5 plan-2 H12 0.020 +1H5 plan-2 H13 0.020 +1H5 plan-2 H14 0.020 +1H5 plan-2 N21 0.020 +1H5 plan-3 C13 0.020 +1H5 plan-3 N14 0.020 +1H5 plan-3 N16 0.020 +1H5 plan-3 O12 0.020 +1H5 plan-4 C13 0.020 +1H5 plan-4 H10 0.020 +1H5 plan-4 H9 0.020 +1H5 plan-4 N16 0.020 +1H5 plan-5 C1 0.020 +1H5 plan-5 C18 0.020 +1H5 plan-5 H11 0.020 +1H5 plan-5 N17 0.020 +1H5 plan-6 C18 0.020 +1H5 plan-6 C19 0.020 +1H5 plan-6 N17 0.020 +1H5 plan-6 O20 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1H5 ring-1 C2 YES +1H5 ring-1 C3 YES +1H5 ring-1 C4 YES +1H5 ring-1 C5 YES +1H5 ring-1 C6 YES +1H5 ring-1 C1 YES +1H5 ring-2 C8 NO +1H5 ring-2 C10 NO +1H5 ring-2 C11 NO +1H5 ring-2 C13 NO +1H5 ring-2 N14 NO +1H5 ring-2 O12 NO +1H5 ring-3 C19 YES +1H5 ring-3 N21 YES +1H5 ring-3 C22 YES +1H5 ring-3 C23 YES +1H5 ring-3 C24 YES +1H5 ring-3 C25 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1H5 SMILES ACDLabs 12.01 FCC1(N=C(OCC1F)N)c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F -1H5 InChI InChI 1.03 InChI=1S/C18H14F3N5O2/c19-9-18(15(21)8-28-17(23)26-18)12-5-11(2-3-13(12)20)25-16(27)14-4-1-10(6-22)7-24-14/h1-5,7,15H,8-9H2,(H2,23,26)(H,25,27)/t15-,18+/m0/s1 -1H5 InChIKey InChI 1.03 MMPPCMJOPZGPPA-MAUKXSAKSA-N -1H5 SMILES_CANONICAL CACTVS 3.370 NC1=N[C@@](CF)([C@@H](F)CO1)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F -1H5 SMILES CACTVS 3.370 NC1=N[C](CF)([CH](F)CO1)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F -1H5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)[C@@]3([C@H](COC(=N3)N)F)CF)F -1H5 SMILES "OpenEye OEToolkits" 1.7.6 c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)C3(C(COC(=N3)N)F)CF)F +1H5 SMILES ACDLabs 12.01 "FCC1(N=C(OCC1F)N)c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F" +1H5 InChI InChI 1.03 "InChI=1S/C18H14F3N5O2/c19-9-18(15(21)8-28-17(23)26-18)12-5-11(2-3-13(12)20)25-16(27)14-4-1-10(6-22)7-24-14/h1-5,7,15H,8-9H2,(H2,23,26)(H,25,27)/t15-,18+/m0/s1" +1H5 InChIKey InChI 1.03 MMPPCMJOPZGPPA-MAUKXSAKSA-N +1H5 SMILES_CANONICAL CACTVS 3.370 "NC1=N[C@@](CF)([C@@H](F)CO1)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F" +1H5 SMILES CACTVS 3.370 "NC1=N[C](CF)([CH](F)CO1)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F" +1H5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)[C@@]3([C@H](COC(=N3)N)F)CF)F" +1H5 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)C3(C(COC(=N3)N)F)CF)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1H5 acedrg 243 "dictionary generator" -1H5 acedrg_database 11 "data source" -1H5 rdkit 2017.03.2 "Chemoinformatics tool" -1H5 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1H5 acedrg 326 "dictionary generator" +1H5 acedrg_database 12 "data source" +1H5 rdkit 2023.03.3 "Chemoinformatics tool" +1H5 servalcat 0.4.120 'optimization tool' diff --git a/1/1H6.cif b/1/1H6.cif index d23643609..6ecd8622e 100644 --- a/1/1H6.cif +++ b/1/1H6.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,115 +7,164 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1H6 1H6 N-{3-[(4R,5S)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide NON-POLYMER 42 27 . -# +1H6 1H6 "N-{3-[(4R,5S)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide" NON-POLYMER 42 27 . + data_comp_1H6 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1H6 C13 C CR6 0 -15.180 -40.029 -7.859 -1H6 C3 C CR16 0 -20.763 -38.982 -8.724 -1H6 C2 C CR16 0 -20.913 -39.612 -7.499 -1H6 C1 C CR6 0 -19.792 -39.950 -6.751 -1H6 C4 C CR6 0 -19.493 -38.699 -9.175 -1H6 C5 C CR6 0 -18.339 -39.030 -8.454 -1H6 C6 C CR16 0 -18.513 -39.663 -7.219 -1H6 C10 C CH1 0 -16.499 -39.551 -10.190 -1H6 C9 C CH3 0 -16.824 -37.213 -9.348 -1H6 C8 C CT 0 -16.925 -38.702 -8.981 -1H6 C11 C CH2 0 -16.235 -40.983 -9.801 -1H6 F7 F F 0 -19.404 -38.091 -10.380 -1H6 O12 O O2 0 -15.279 -41.078 -8.711 -1H6 N14 N NRD6 0 -15.901 -38.886 -7.926 -1H6 F15 F F 0 -17.480 -39.536 -11.155 -1H6 N16 N NH2 0 -14.272 -40.206 -6.905 -1H6 N17 N NH1 0 -19.947 -40.594 -5.498 -1H6 C18 C C 0 -20.290 -41.883 -5.258 -1H6 C19 C CR6 0 -20.773 -42.145 -3.857 -1H6 O20 O O 0 -20.228 -42.794 -6.079 -1H6 N21 N NRD6 0 -19.919 -41.880 -2.856 -1H6 C22 C CR16 0 -20.329 -42.108 -1.595 -1H6 C23 C CR6 0 -21.598 -42.606 -1.281 -1H6 C24 C CR16 0 -22.470 -42.874 -2.347 -1H6 C25 C CR16 0 -22.052 -42.641 -3.649 -1H6 C26 C CSP 0 -21.957 -42.821 0.097 -1H6 N27 N NSP 0 -22.193 -43.009 1.206 -1H6 H1 H H 0 -21.514 -38.749 -9.240 -1H6 H2 H H 0 -21.772 -39.810 -7.175 -1H6 H3 H H 0 -17.774 -39.898 -6.701 -1H6 H4 H H 0 -15.683 -39.172 -10.580 -1H6 H5 H H 0 -17.397 -36.694 -8.765 -1H6 H6 H H 0 -17.098 -37.083 -10.267 -1H6 H7 H H 0 -15.909 -36.913 -9.247 -1H6 H8 H H 0 -15.883 -41.470 -10.572 -1H6 H9 H H 0 -17.072 -41.407 -9.526 -1H6 H10 H H 0 -14.138 -39.580 -6.307 -1H6 H11 H H 0 -13.807 -40.949 -6.872 -1H6 H12 H H 0 -19.793 -40.098 -4.790 -1H6 H13 H H 0 -19.730 -41.922 -0.888 -1H6 H14 H H 0 -23.335 -43.211 -2.179 -1H6 H15 H H 0 -22.625 -42.817 -4.373 +1H6 C13 C13 C CR6 0 -15.181 -40.303 -7.837 +1H6 C3 C3 C CR16 0 -20.689 -38.824 -8.781 +1H6 C2 C2 C CR16 0 -20.933 -39.557 -7.642 +1H6 C1 C1 C CR6 0 -19.878 -40.012 -6.859 +1H6 C4 C4 C CR6 0 -19.388 -38.586 -9.155 +1H6 C5 C5 C CR6 0 -18.283 -39.044 -8.428 +1H6 C6 C6 C CR16 0 -18.565 -39.779 -7.270 +1H6 C10 C10 C CH1 0 -16.394 -39.503 -10.163 +1H6 C9 C9 C CH3 0 -16.567 -37.259 -9.005 +1H6 C8 C8 C CT 0 -16.810 -38.773 -8.870 +1H6 C11 C11 C CH2 0 -16.195 -40.979 -9.898 +1H6 F7 F7 F F 0 -19.223 -37.876 -10.297 +1H6 O12 O12 O O 0 -15.276 -41.213 -8.800 +1H6 N14 N14 N N20 0 -15.870 -39.155 -7.806 +1H6 F15 F15 F F 0 -17.336 -39.369 -11.155 +1H6 N16 N16 N NH2 0 -14.323 -40.615 -6.876 +1H6 N17 N17 N NH1 0 -20.077 -40.792 -5.682 +1H6 C18 C18 C C 0 -21.132 -41.575 -5.322 +1H6 C19 C19 C CR6 0 -21.163 -41.984 -3.867 +1H6 O20 O20 O O 0 -22.022 -41.933 -6.084 +1H6 N21 N21 N N20 0 -20.228 -41.462 -3.059 +1H6 C22 C22 C CR16 0 -20.249 -41.805 -1.772 +1H6 C23 C23 C CR6 0 -21.203 -42.674 -1.234 +1H6 C24 C24 C CR16 0 -22.167 -43.198 -2.083 +1H6 C25 C25 C CR16 0 -22.154 -42.845 -3.413 +1H6 C26 C26 C CSP 0 -21.173 -43.007 0.165 +1H6 N27 N27 N NSP 0 -21.149 -43.272 1.276 +1H6 H1 H1 H H 0 -21.398 -38.497 -9.301 +1H6 H2 H2 H H 0 -21.819 -39.708 -7.373 +1H6 H3 H3 H H 0 -17.864 -40.111 -6.746 +1H6 H4 H4 H H 0 -15.540 -39.144 -10.491 +1H6 H5 H5 H H 0 -16.916 -36.807 -8.221 +1H6 H6 H6 H H 0 -17.010 -36.916 -9.796 +1H6 H7 H7 H H 0 -15.614 -37.084 -9.075 +1H6 H8 H8 H H 0 -15.841 -41.412 -10.707 +1H6 H9 H9 H H 0 -17.060 -41.392 -9.682 +1H6 H10 H10 H H 0 -14.201 -40.068 -6.203 +1H6 H11 H11 H H 0 -13.872 -41.366 -6.909 +1H6 H12 H12 H H 0 -19.428 -40.761 -5.093 +1H6 H13 H13 H H 0 -19.589 -41.444 -1.203 +1H6 H14 H14 H H 0 -22.827 -43.787 -1.757 +1H6 H15 H15 H H 0 -22.793 -43.191 -3.996 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1H6 C13 C[6](N[6]C[6])(O[6]C[6])(NHH){1|C<3>,2|C<4>,2|H<1>} +1H6 C3 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +1H6 C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +1H6 C1 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|C<4>,1|H<1>} +1H6 C4 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(F){1|C<3>,1|N<2>,2|C<4>,2|H<1>} +1H6 C5 C[6a](C[6]C[6]N[6]C)(C[6a]C[6a]F)(C[6a]C[6a]H){1|C<4>,1|F<1>,1|N<3>,2|C<3>,2|H<1>} +1H6 C6 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>,1|N<2>,2|C<4>} +1H6 C10 C[6](C[6]C[6a]N[6]C)(C[6]O[6]HH)(F)(H){3|C<3>} +1H6 C9 C(C[6]C[6a]C[6]N[6])(H)3 +1H6 C8 C[6](C[6a]C[6a]2)(C[6]C[6]FH)(N[6]C[6])(CH3){1|F<1>,1|N<3>,1|O<2>,2|C<3>,3|H<1>} +1H6 C11 C[6](C[6]C[6]FH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|N<2>,1|N<3>} +1H6 F7 F(C[6a]C[6a]2) +1H6 O12 O[6](C[6]C[6]HH)(C[6]N[6]N){1|C<4>,1|F<1>,1|H<1>} +1H6 N14 N[6](C[6]C[6a]C[6]C)(C[6]O[6]N){1|C<4>,1|F<1>,1|H<1>,2|C<3>} +1H6 F15 F(C[6]C[6]2H) +1H6 N16 N(C[6]N[6]O[6])(H)2 +1H6 N17 N(C[6a]C[6a]2)(CC[6a]O)(H) +1H6 C18 C(C[6a]C[6a]N[6a])(NC[6a]H)(O) +1H6 C19 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNO){1|C<3>,2|H<1>} +1H6 O20 O(CC[6a]N) +1H6 N21 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +1H6 C22 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +1H6 C23 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN){1|C<3>,1|H<1>} +1H6 C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +1H6 C25 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<2>,1|C<3>} +1H6 C26 C(C[6a]C[6a]2)(N) +1H6 N27 N(CC[6a]) +1H6 H1 H(C[6a]C[6a]2) +1H6 H2 H(C[6a]C[6a]2) +1H6 H3 H(C[6a]C[6a]2) +1H6 H4 H(C[6]C[6]2F) +1H6 H5 H(CC[6]HH) +1H6 H6 H(CC[6]HH) +1H6 H7 H(CC[6]HH) +1H6 H8 H(C[6]C[6]O[6]H) +1H6 H9 H(C[6]C[6]O[6]H) +1H6 H10 H(NC[6]H) +1H6 H11 H(NC[6]H) +1H6 H12 H(NC[6a]C) +1H6 H13 H(C[6a]C[6a]N[6a]) +1H6 H14 H(C[6a]C[6a]2) +1H6 H15 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1H6 C10 F15 SINGLE n 1.376 0.0200 1.376 0.0200 -1H6 C4 F7 SINGLE n 1.351 0.0200 1.351 0.0200 -1H6 C10 C11 SINGLE n 1.502 0.0118 1.502 0.0118 -1H6 C10 C8 SINGLE n 1.529 0.0100 1.529 0.0100 -1H6 C9 C8 SINGLE n 1.531 0.0100 1.531 0.0100 -1H6 C3 C4 DOUBLE y 1.374 0.0100 1.374 0.0100 -1H6 C4 C5 SINGLE y 1.388 0.0100 1.388 0.0100 -1H6 C11 O12 SINGLE n 1.450 0.0124 1.450 0.0124 -1H6 C3 C2 SINGLE y 1.385 0.0100 1.385 0.0100 -1H6 C5 C8 SINGLE n 1.529 0.0100 1.529 0.0100 -1H6 C8 N14 SINGLE n 1.466 0.0158 1.466 0.0158 -1H6 C5 C6 DOUBLE y 1.388 0.0100 1.388 0.0100 -1H6 C13 O12 SINGLE n 1.348 0.0194 1.348 0.0194 -1H6 C13 N14 DOUBLE n 1.340 0.0200 1.340 0.0200 -1H6 C2 C1 DOUBLE y 1.388 0.0100 1.388 0.0100 -1H6 C13 N16 SINGLE n 1.323 0.0200 1.323 0.0200 -1H6 C1 C6 SINGLE y 1.388 0.0100 1.388 0.0100 -1H6 C1 N17 SINGLE n 1.417 0.0100 1.417 0.0100 -1H6 C18 O20 DOUBLE n 1.228 0.0106 1.228 0.0106 -1H6 N17 C18 SINGLE n 1.352 0.0123 1.352 0.0123 -1H6 C18 C19 SINGLE n 1.503 0.0100 1.503 0.0100 -1H6 C19 C25 SINGLE y 1.385 0.0100 1.385 0.0100 -1H6 C19 N21 DOUBLE y 1.338 0.0100 1.338 0.0100 -1H6 C24 C25 DOUBLE y 1.383 0.0120 1.383 0.0120 -1H6 N21 C22 SINGLE y 1.338 0.0130 1.338 0.0130 -1H6 C23 C24 SINGLE y 1.399 0.0124 1.399 0.0124 -1H6 C22 C23 DOUBLE y 1.395 0.0100 1.395 0.0100 -1H6 C23 C26 SINGLE n 1.440 0.0102 1.440 0.0102 -1H6 C26 N27 TRIPLE n 1.149 0.0200 1.149 0.0200 -1H6 C3 H1 SINGLE n 1.082 0.0130 0.941 0.0167 -1H6 C2 H2 SINGLE n 1.082 0.0130 0.939 0.0128 -1H6 C6 H3 SINGLE n 1.082 0.0130 0.934 0.0100 -1H6 C10 H4 SINGLE n 1.089 0.0100 0.980 0.0154 -1H6 C9 H5 SINGLE n 1.089 0.0100 0.968 0.0100 -1H6 C9 H6 SINGLE n 1.089 0.0100 0.968 0.0100 -1H6 C9 H7 SINGLE n 1.089 0.0100 0.968 0.0100 -1H6 C11 H8 SINGLE n 1.089 0.0100 0.978 0.0171 -1H6 C11 H9 SINGLE n 1.089 0.0100 0.978 0.0171 -1H6 N16 H10 SINGLE n 1.016 0.0100 0.875 0.0200 -1H6 N16 H11 SINGLE n 1.016 0.0100 0.875 0.0200 -1H6 N17 H12 SINGLE n 1.016 0.0100 0.876 0.0200 -1H6 C22 H13 SINGLE n 1.082 0.0130 0.945 0.0109 -1H6 C24 H14 SINGLE n 1.082 0.0130 0.943 0.0178 -1H6 C25 H15 SINGLE n 1.082 0.0130 0.939 0.0148 +1H6 C10 F15 SINGLE n 1.371 0.0200 1.371 0.0200 +1H6 C4 F7 SINGLE n 1.353 0.0200 1.353 0.0200 +1H6 C10 C11 SINGLE n 1.506 0.0100 1.506 0.0100 +1H6 C10 C8 SINGLE n 1.526 0.0100 1.526 0.0100 +1H6 C9 C8 SINGLE n 1.530 0.0109 1.530 0.0109 +1H6 C3 C4 DOUBLE y 1.377 0.0100 1.377 0.0100 +1H6 C4 C5 SINGLE y 1.389 0.0100 1.389 0.0100 +1H6 C11 O12 SINGLE n 1.447 0.0100 1.447 0.0100 +1H6 C3 C2 SINGLE y 1.381 0.0107 1.381 0.0107 +1H6 C5 C8 SINGLE n 1.536 0.0111 1.536 0.0111 +1H6 C8 N14 SINGLE n 1.461 0.0100 1.461 0.0100 +1H6 C5 C6 DOUBLE y 1.391 0.0100 1.391 0.0100 +1H6 C13 O12 SINGLE n 1.316 0.0200 1.316 0.0200 +1H6 C13 N14 DOUBLE n 1.322 0.0200 1.322 0.0200 +1H6 C2 C1 DOUBLE y 1.389 0.0105 1.389 0.0105 +1H6 C13 N16 SINGLE n 1.322 0.0152 1.322 0.0152 +1H6 C1 C6 SINGLE y 1.391 0.0100 1.391 0.0100 +1H6 C1 N17 SINGLE n 1.417 0.0100 1.417 0.0100 +1H6 C18 O20 DOUBLE n 1.224 0.0100 1.224 0.0100 +1H6 N17 C18 SINGLE n 1.350 0.0115 1.350 0.0115 +1H6 C18 C19 SINGLE n 1.503 0.0100 1.503 0.0100 +1H6 C19 C25 SINGLE y 1.385 0.0100 1.385 0.0100 +1H6 C19 N21 DOUBLE y 1.338 0.0100 1.338 0.0100 +1H6 C24 C25 DOUBLE y 1.377 0.0100 1.377 0.0100 +1H6 N21 C22 SINGLE y 1.330 0.0100 1.330 0.0100 +1H6 C23 C24 SINGLE y 1.390 0.0100 1.390 0.0100 +1H6 C22 C23 DOUBLE y 1.399 0.0107 1.399 0.0107 +1H6 C23 C26 SINGLE n 1.438 0.0100 1.438 0.0100 +1H6 C26 N27 TRIPLE n 1.143 0.0104 1.143 0.0104 +1H6 C3 H1 SINGLE n 1.085 0.0150 0.938 0.0142 +1H6 C2 H2 SINGLE n 1.085 0.0150 0.940 0.0138 +1H6 C6 H3 SINGLE n 1.085 0.0150 0.936 0.0100 +1H6 C10 H4 SINGLE n 1.092 0.0100 0.981 0.0162 +1H6 C9 H5 SINGLE n 1.092 0.0100 0.970 0.0148 +1H6 C9 H6 SINGLE n 1.092 0.0100 0.970 0.0148 +1H6 C9 H7 SINGLE n 1.092 0.0100 0.970 0.0148 +1H6 C11 H8 SINGLE n 1.092 0.0100 0.983 0.0132 +1H6 C11 H9 SINGLE n 1.092 0.0100 0.983 0.0132 +1H6 N16 H10 SINGLE n 1.013 0.0120 0.875 0.0200 +1H6 N16 H11 SINGLE n 1.013 0.0120 0.875 0.0200 +1H6 N17 H12 SINGLE n 1.013 0.0120 0.873 0.0200 +1H6 C22 H13 SINGLE n 1.085 0.0150 0.944 0.0108 +1H6 C24 H14 SINGLE n 1.085 0.0150 0.943 0.0163 +1H6 C25 H15 SINGLE n 1.085 0.0150 0.933 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -124,79 +172,80 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1H6 O12 C13 N14 127.326 2.43 -1H6 O12 C13 N16 112.583 1.72 -1H6 N14 C13 N16 120.092 1.93 -1H6 C4 C3 C2 118.676 1.50 -1H6 C4 C3 H1 120.520 1.50 -1H6 C2 C3 H1 120.804 1.50 -1H6 C3 C2 C1 120.192 1.50 -1H6 C3 C2 H2 119.874 1.50 -1H6 C1 C2 H2 119.935 1.50 -1H6 C2 C1 C6 120.147 2.01 -1H6 C2 C1 N17 119.774 2.93 -1H6 C6 C1 N17 120.080 3.00 -1H6 F7 C4 C3 117.947 1.50 -1H6 F7 C4 C5 119.285 1.50 -1H6 C3 C4 C5 122.768 1.50 -1H6 C4 C5 C8 120.542 1.50 -1H6 C4 C5 C6 118.915 1.66 -1H6 C8 C5 C6 120.542 1.50 -1H6 C5 C6 C1 119.303 1.50 -1H6 C5 C6 H3 120.063 1.50 -1H6 C1 C6 H3 120.634 1.50 -1H6 F15 C10 C11 108.720 1.50 -1H6 F15 C10 C8 108.720 1.50 -1H6 F15 C10 H4 108.822 1.50 -1H6 C11 C10 C8 111.124 1.57 -1H6 C11 C10 H4 109.497 1.50 -1H6 C8 C10 H4 109.791 1.50 -1H6 C8 C9 H5 109.404 1.50 -1H6 C8 C9 H6 109.404 1.50 -1H6 C8 C9 H7 109.404 1.50 -1H6 H5 C9 H6 109.460 1.50 -1H6 H5 C9 H7 109.460 1.50 -1H6 H6 C9 H7 109.460 1.50 -1H6 C10 C8 C9 111.163 2.25 -1H6 C10 C8 C5 112.164 2.36 -1H6 C10 C8 N14 112.961 3.00 -1H6 C9 C8 C5 109.817 1.60 -1H6 C9 C8 N14 106.943 1.50 -1H6 C5 C8 N14 110.460 2.74 -1H6 C10 C11 O12 111.423 1.50 -1H6 C10 C11 H8 109.406 1.50 -1H6 C10 C11 H9 109.406 1.50 -1H6 O12 C11 H8 108.759 1.50 -1H6 O12 C11 H9 108.759 1.50 -1H6 H8 C11 H9 108.242 1.50 -1H6 C11 O12 C13 119.296 2.75 -1H6 C8 N14 C13 118.328 2.71 -1H6 C13 N16 H10 119.889 1.50 -1H6 C13 N16 H11 119.889 1.50 -1H6 H10 N16 H11 120.221 2.14 -1H6 C1 N17 C18 128.122 1.50 -1H6 C1 N17 H12 116.320 1.66 -1H6 C18 N17 H12 115.558 1.81 -1H6 O20 C18 N17 125.177 1.50 -1H6 O20 C18 C19 121.024 1.50 -1H6 N17 C18 C19 113.799 1.50 -1H6 C18 C19 C25 119.732 1.50 -1H6 C18 C19 N21 117.075 1.50 -1H6 C25 C19 N21 123.193 1.50 -1H6 C19 N21 C22 117.532 1.50 -1H6 N21 C22 C23 123.009 1.50 -1H6 N21 C22 H13 118.421 1.50 -1H6 C23 C22 H13 118.570 1.50 -1H6 C24 C23 C22 117.629 1.50 -1H6 C24 C23 C26 122.884 1.50 -1H6 C22 C23 C26 119.486 3.00 -1H6 C25 C24 C23 119.753 1.50 -1H6 C25 C24 H14 120.178 1.50 -1H6 C23 C24 H14 120.069 1.50 -1H6 C19 C25 C24 118.884 1.50 -1H6 C19 C25 H15 120.720 1.50 -1H6 C24 C25 H15 120.395 1.50 -1H6 C23 C26 N27 177.968 1.50 +1H6 O12 C13 N14 127.450 3.00 +1H6 O12 C13 N16 112.331 2.83 +1H6 N14 C13 N16 120.220 3.00 +1H6 C4 C3 C2 118.684 1.50 +1H6 C4 C3 H1 120.422 1.50 +1H6 C2 C3 H1 120.895 1.50 +1H6 C3 C2 C1 120.204 1.50 +1H6 C3 C2 H2 119.905 1.50 +1H6 C1 C2 H2 119.887 1.50 +1H6 C2 C1 C6 119.954 3.00 +1H6 C2 C1 N17 119.864 3.00 +1H6 C6 C1 N17 120.182 3.00 +1H6 F7 C4 C3 117.967 1.50 +1H6 F7 C4 C5 119.082 1.50 +1H6 C3 C4 C5 122.951 1.50 +1H6 C4 C5 C8 120.374 1.50 +1H6 C4 C5 C6 118.942 2.58 +1H6 C8 C5 C6 120.685 1.52 +1H6 C5 C6 C1 119.270 1.50 +1H6 C5 C6 H3 120.302 1.50 +1H6 C1 C6 H3 120.428 1.50 +1H6 F15 C10 C11 108.803 2.44 +1H6 F15 C10 C8 108.803 2.44 +1H6 F15 C10 H4 108.886 1.50 +1H6 C11 C10 C8 109.097 1.50 +1H6 C11 C10 H4 109.458 2.86 +1H6 C8 C10 H4 109.491 1.50 +1H6 C8 C9 H5 109.462 1.50 +1H6 C8 C9 H6 109.462 1.50 +1H6 C8 C9 H7 109.462 1.50 +1H6 H5 C9 H6 109.419 1.50 +1H6 H5 C9 H7 109.419 1.50 +1H6 H6 C9 H7 109.419 1.50 +1H6 C10 C8 C9 110.770 3.00 +1H6 C10 C8 C5 111.971 2.79 +1H6 C10 C8 N14 110.218 1.70 +1H6 C9 C8 C5 109.446 2.20 +1H6 C9 C8 N14 107.075 1.50 +1H6 C5 C8 N14 110.412 1.74 +1H6 C10 C11 O12 111.471 1.73 +1H6 C10 C11 H8 109.400 1.68 +1H6 C10 C11 H9 109.400 1.68 +1H6 O12 C11 H8 108.853 1.79 +1H6 O12 C11 H9 108.853 1.79 +1H6 H8 C11 H9 108.230 2.10 +1H6 C11 O12 C13 119.134 3.00 +1H6 C8 N14 C13 118.677 3.00 +1H6 C13 N16 H10 119.882 2.84 +1H6 C13 N16 H11 119.882 2.84 +1H6 H10 N16 H11 120.237 3.00 +1H6 C1 N17 C18 127.949 1.50 +1H6 C1 N17 H12 116.376 3.00 +1H6 C18 N17 H12 115.675 3.00 +1H6 O20 C18 N17 125.063 1.50 +1H6 O20 C18 C19 120.979 1.50 +1H6 N17 C18 C19 113.958 1.50 +1H6 C18 C19 C25 119.691 1.50 +1H6 C18 C19 N21 117.154 1.50 +1H6 C25 C19 N21 123.154 1.50 +1H6 C19 N21 C22 116.859 1.50 +1H6 N21 C22 C23 122.636 1.50 +1H6 N21 C22 H13 118.344 1.50 +1H6 C23 C22 H13 119.020 1.50 +1H6 C24 C23 C22 118.749 1.50 +1H6 C24 C23 C26 121.287 1.50 +1H6 C22 C23 C26 119.964 1.50 +1H6 C25 C24 C23 119.826 1.50 +1H6 C25 C24 H14 119.812 1.50 +1H6 C23 C24 H14 120.362 1.50 +1H6 C19 C25 C24 118.775 1.50 +1H6 C19 C25 H15 120.715 1.50 +1H6 C24 C25 H15 120.510 1.50 +1H6 C23 C26 N27 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -207,31 +256,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1H6 sp2_sp2_2 N16 C13 O12 C11 180.000 5.0 2 -1H6 sp2_sp2_4 N16 C13 N14 C8 180.000 5.0 2 -1H6 sp2_sp2_5 O12 C13 N16 H10 180.000 5.0 2 -1H6 sp3_sp3_1 C10 C11 O12 C13 -60.000 10.0 3 -1H6 sp2_sp2_15 O20 C18 N17 C1 0.000 5.0 2 -1H6 sp2_sp2_19 O20 C18 C19 C25 0.000 5.0 2 -1H6 const_44 C18 C19 N21 C22 180.000 10.0 2 -1H6 const_sp2_sp2_3 C18 C19 C25 C24 180.000 5.0 2 -1H6 const_39 C1 C2 C3 C4 0.000 10.0 2 -1H6 const_20 C2 C3 C4 F7 180.000 10.0 2 -1H6 const_17 C23 C22 N21 C19 0.000 10.0 2 -1H6 const_14 N21 C22 C23 C26 180.000 10.0 2 -1H6 const_11 C26 C23 C24 C25 180.000 10.0 2 -1H6 other_tor_1 N27 C26 C23 C24 90.000 10.0 1 -1H6 const_sp2_sp2_5 C23 C24 C25 C19 0.000 5.0 2 -1H6 const_37 N17 C1 C2 C3 180.000 10.0 2 -1H6 sp2_sp2_9 C2 C1 N17 C18 180.000 5.0 2 -1H6 const_33 N17 C1 C6 C5 180.000 10.0 2 -1H6 const_26 F7 C4 C5 C8 0.000 10.0 2 -1H6 const_27 C4 C5 C6 C1 0.000 10.0 2 -1H6 sp2_sp3_5 C4 C5 C8 C9 -90.000 10.0 6 -1H6 sp3_sp3_7 F15 C10 C11 O12 -60.000 10.0 3 -1H6 sp3_sp3_17 F15 C10 C8 C9 -60.000 10.0 3 -1H6 sp3_sp3_22 C10 C8 C9 H5 180.000 10.0 3 -1H6 sp2_sp3_2 C13 N14 C8 C9 120.000 10.0 6 +1H6 sp2_sp2_1 N16 C13 O12 C11 180.000 5.0 1 +1H6 sp2_sp2_2 N16 C13 N14 C8 180.000 5.0 1 +1H6 sp2_sp2_3 O12 C13 N16 H10 180.000 5.0 2 +1H6 sp2_sp3_1 C10 C11 O12 C13 -60.000 20.0 3 +1H6 sp2_sp2_4 O20 C18 N17 C1 0.000 5.0 2 +1H6 sp2_sp2_5 O20 C18 C19 C25 0.000 5.0 2 +1H6 const_0 C18 C19 N21 C22 180.000 0.0 1 +1H6 const_1 C18 C19 C25 C24 180.000 0.0 1 +1H6 const_2 C1 C2 C3 C4 0.000 0.0 1 +1H6 const_3 C2 C3 C4 F7 180.000 0.0 1 +1H6 const_4 C23 C22 N21 C19 0.000 0.0 1 +1H6 const_5 N21 C22 C23 C26 180.000 0.0 1 +1H6 const_6 C26 C23 C24 C25 180.000 0.0 1 +1H6 const_7 C23 C24 C25 C19 0.000 0.0 1 +1H6 const_8 N17 C1 C2 C3 180.000 0.0 1 +1H6 sp2_sp2_6 C2 C1 N17 C18 180.000 5.0 2 +1H6 const_9 N17 C1 C6 C5 180.000 0.0 1 +1H6 const_10 F7 C4 C5 C8 0.000 0.0 1 +1H6 const_11 C4 C5 C6 C1 0.000 0.0 1 +1H6 sp2_sp3_2 C4 C5 C8 C9 -90.000 20.0 6 +1H6 sp3_sp3_1 F15 C10 C11 O12 -60.000 10.0 3 +1H6 sp3_sp3_2 F15 C10 C8 C9 -60.000 10.0 3 +1H6 sp3_sp3_3 C10 C8 C9 H5 180.000 10.0 3 +1H6 sp2_sp3_3 C13 N14 C8 C9 120.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -240,71 +289,98 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1H6 chir_1 C10 F15 C11 C8 positive -1H6 chir_2 C8 N14 C10 C5 negative +1H6 chir_1 C10 F15 C11 C8 positive +1H6 chir_2 C8 N14 C10 C5 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1H6 plan-1 C18 0.020 -1H6 plan-1 C19 0.020 -1H6 plan-1 C22 0.020 -1H6 plan-1 C23 0.020 -1H6 plan-1 C24 0.020 -1H6 plan-1 C25 0.020 -1H6 plan-1 C26 0.020 -1H6 plan-1 H13 0.020 -1H6 plan-1 H14 0.020 -1H6 plan-1 H15 0.020 -1H6 plan-1 N21 0.020 -1H6 plan-2 C1 0.020 -1H6 plan-2 C2 0.020 -1H6 plan-2 C3 0.020 -1H6 plan-2 C4 0.020 -1H6 plan-2 C5 0.020 -1H6 plan-2 C6 0.020 -1H6 plan-2 C8 0.020 -1H6 plan-2 F7 0.020 -1H6 plan-2 H1 0.020 -1H6 plan-2 H2 0.020 -1H6 plan-2 H3 0.020 -1H6 plan-2 N17 0.020 -1H6 plan-3 C13 0.020 -1H6 plan-3 N14 0.020 -1H6 plan-3 N16 0.020 -1H6 plan-3 O12 0.020 -1H6 plan-4 C13 0.020 -1H6 plan-4 H10 0.020 -1H6 plan-4 H11 0.020 -1H6 plan-4 N16 0.020 -1H6 plan-5 C1 0.020 -1H6 plan-5 C18 0.020 -1H6 plan-5 H12 0.020 -1H6 plan-5 N17 0.020 -1H6 plan-6 C18 0.020 -1H6 plan-6 C19 0.020 -1H6 plan-6 N17 0.020 -1H6 plan-6 O20 0.020 +1H6 plan-1 C18 0.020 +1H6 plan-1 C19 0.020 +1H6 plan-1 C22 0.020 +1H6 plan-1 C23 0.020 +1H6 plan-1 C24 0.020 +1H6 plan-1 C25 0.020 +1H6 plan-1 C26 0.020 +1H6 plan-1 H13 0.020 +1H6 plan-1 H14 0.020 +1H6 plan-1 H15 0.020 +1H6 plan-1 N21 0.020 +1H6 plan-2 C1 0.020 +1H6 plan-2 C2 0.020 +1H6 plan-2 C3 0.020 +1H6 plan-2 C4 0.020 +1H6 plan-2 C5 0.020 +1H6 plan-2 C6 0.020 +1H6 plan-2 C8 0.020 +1H6 plan-2 F7 0.020 +1H6 plan-2 H1 0.020 +1H6 plan-2 H2 0.020 +1H6 plan-2 H3 0.020 +1H6 plan-2 N17 0.020 +1H6 plan-3 C13 0.020 +1H6 plan-3 N14 0.020 +1H6 plan-3 N16 0.020 +1H6 plan-3 O12 0.020 +1H6 plan-4 C13 0.020 +1H6 plan-4 H10 0.020 +1H6 plan-4 H11 0.020 +1H6 plan-4 N16 0.020 +1H6 plan-5 C1 0.020 +1H6 plan-5 C18 0.020 +1H6 plan-5 H12 0.020 +1H6 plan-5 N17 0.020 +1H6 plan-6 C18 0.020 +1H6 plan-6 C19 0.020 +1H6 plan-6 N17 0.020 +1H6 plan-6 O20 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1H6 ring-1 C13 NO +1H6 ring-1 C10 NO +1H6 ring-1 C8 NO +1H6 ring-1 C11 NO +1H6 ring-1 O12 NO +1H6 ring-1 N14 NO +1H6 ring-2 C19 YES +1H6 ring-2 N21 YES +1H6 ring-2 C22 YES +1H6 ring-2 C23 YES +1H6 ring-2 C24 YES +1H6 ring-2 C25 YES +1H6 ring-3 C3 YES +1H6 ring-3 C2 YES +1H6 ring-3 C1 YES +1H6 ring-3 C4 YES +1H6 ring-3 C5 YES +1H6 ring-3 C6 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1H6 SMILES ACDLabs 12.01 FC1C(N=C(OC1)N)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)C -1H6 InChI InChI 1.03 InChI=1S/C18H15F2N5O2/c1-18(15(20)9-27-17(22)25-18)12-6-11(3-4-13(12)19)24-16(26)14-5-2-10(7-21)8-23-14/h2-6,8,15H,9H2,1H3,(H2,22,25)(H,24,26)/t15-,18-/m1/s1 -1H6 InChIKey InChI 1.03 ALKHFUPBQSAGMS-CRAIPNDOSA-N -1H6 SMILES_CANONICAL CACTVS 3.370 C[C@@]1(N=C(N)OC[C@H]1F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F -1H6 SMILES CACTVS 3.370 C[C]1(N=C(N)OC[CH]1F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F -1H6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C[C@]1([C@@H](COC(=N1)N)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N -1H6 SMILES "OpenEye OEToolkits" 1.7.6 CC1(C(COC(=N1)N)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N +1H6 SMILES ACDLabs 12.01 "FC1C(N=C(OC1)N)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)C" +1H6 InChI InChI 1.03 "InChI=1S/C18H15F2N5O2/c1-18(15(20)9-27-17(22)25-18)12-6-11(3-4-13(12)19)24-16(26)14-5-2-10(7-21)8-23-14/h2-6,8,15H,9H2,1H3,(H2,22,25)(H,24,26)/t15-,18-/m1/s1" +1H6 InChIKey InChI 1.03 ALKHFUPBQSAGMS-CRAIPNDOSA-N +1H6 SMILES_CANONICAL CACTVS 3.370 "C[C@@]1(N=C(N)OC[C@H]1F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F" +1H6 SMILES CACTVS 3.370 "C[C]1(N=C(N)OC[CH]1F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F" +1H6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@]1([C@@H](COC(=N1)N)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N" +1H6 SMILES "OpenEye OEToolkits" 1.7.6 "CC1(C(COC(=N1)N)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1H6 acedrg 243 "dictionary generator" -1H6 acedrg_database 11 "data source" -1H6 rdkit 2017.03.2 "Chemoinformatics tool" -1H6 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1H6 acedrg 326 "dictionary generator" +1H6 acedrg_database 12 "data source" +1H6 rdkit 2023.03.3 "Chemoinformatics tool" +1H6 servalcat 0.4.120 'optimization tool' diff --git a/1/1H7.cif b/1/1H7.cif index d11c4e148..7fffd43f0 100644 --- a/1/1H7.cif +++ b/1/1H7.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,115 +7,164 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1H7 1H7 N-{3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide NON-POLYMER 42 27 . -# +1H7 1H7 "N-{3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide" NON-POLYMER 42 27 . + data_comp_1H7 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1H7 C2 C CR16 0 -22.543 -43.051 -2.295 -1H7 C4 C CR6 0 -20.805 -42.270 -3.731 -1H7 C6 C CR16 0 -20.488 -42.157 -1.450 -1H7 C7 C C 0 -20.261 -42.018 -5.111 -1H7 C10 C CSP 0 -22.168 -42.912 0.171 -1H7 C1 C CR6 0 -21.745 -42.712 -1.190 -1H7 C3 C CR16 0 -22.067 -42.828 -3.578 -1H7 N5 N NRD6 0 -20.021 -41.939 -2.693 -1H7 N8 N NH1 0 -19.922 -40.728 -5.349 -1H7 O9 O O 0 -20.149 -42.937 -5.918 -1H7 N11 N NSP 0 -22.460 -43.069 1.272 -1H7 C12 C CR6 0 -19.818 -40.067 -6.599 -1H7 C13 C CR16 0 -20.964 -39.787 -7.333 -1H7 C14 C CR16 0 -20.862 -39.141 -8.555 -1H7 C15 C CR6 0 -19.615 -38.785 -9.018 -1H7 C16 C CR6 0 -18.438 -39.053 -8.308 -1H7 C17 C CR16 0 -18.563 -39.705 -7.077 -1H7 C18 C CT 0 -17.054 -38.643 -8.850 -1H7 C19 C CH3 0 -17.024 -37.126 -9.091 -1H7 C20 C CH2 0 -16.371 -40.836 -9.889 -1H7 O21 O O2 0 -15.369 -40.991 -8.848 -1H7 C22 C CR6 0 -15.257 -40.024 -7.906 -1H7 N23 N NRD6 0 -15.981 -38.885 -7.858 -1H7 N24 N NH2 0 -14.322 -40.276 -6.996 -1H7 C25 C CH1 0 -16.706 -39.389 -10.147 -1H7 F26 F F 0 -15.611 -38.789 -10.734 -1H7 F27 F F 0 -19.574 -38.158 -10.217 -1H7 H1 H H 0 -23.398 -43.427 -2.163 -1H7 H2 H H 0 -19.938 -41.923 -0.718 -1H7 H3 H H 0 -22.590 -43.049 -4.326 -1H7 H4 H H 0 -19.733 -40.243 -4.642 -1H7 H5 H H 0 -21.807 -40.036 -7.002 -1H7 H6 H H 0 -21.631 -38.946 -9.061 -1H7 H7 H H 0 -17.805 -39.901 -6.569 -1H7 H8 H H 0 -17.565 -36.679 -8.424 -1H7 H9 H H 0 -17.372 -36.929 -9.972 -1H7 H10 H H 0 -16.113 -36.804 -9.032 -1H7 H11 H H 0 -17.180 -41.316 -9.622 -1H7 H12 H H 0 -16.033 -41.242 -10.713 -1H7 H13 H H 0 -14.178 -39.706 -6.347 -1H7 H14 H H 0 -13.849 -41.012 -7.043 -1H7 H15 H H 0 -17.454 -39.342 -10.774 +1H7 C2 C2 C CR16 0 -22.181 -43.318 -1.954 +1H7 C4 C4 C CR6 0 -21.185 -42.130 -3.760 +1H7 C6 C6 C CR16 0 -20.404 -41.752 -1.638 +1H7 C7 C7 C C 0 -21.110 -41.803 -5.233 +1H7 C10 C10 C CSP 0 -21.328 -42.913 0.323 +1H7 C1 C1 C CR6 0 -21.311 -42.666 -1.093 +1H7 C3 C3 C CR16 0 -22.125 -43.044 -3.301 +1H7 N5 N5 N N20 0 -20.342 -41.483 -2.941 +1H7 N8 N8 N NH1 0 -20.111 -40.949 -5.587 +1H7 O9 O9 O O 0 -21.931 -42.272 -6.015 +1H7 N11 N11 N NSP 0 -21.342 -43.109 1.449 +1H7 C12 C12 C CR6 0 -19.948 -40.173 -6.772 +1H7 C13 C13 C CR16 0 -21.019 -39.810 -7.580 +1H7 C14 C14 C CR16 0 -20.812 -39.073 -8.723 +1H7 C15 C15 C CR6 0 -19.527 -38.738 -9.077 +1H7 C16 C16 C CR6 0 -18.404 -39.098 -8.321 +1H7 C17 C17 C CR16 0 -18.650 -39.838 -7.158 +1H7 C18 C18 C CT 0 -16.951 -38.713 -8.738 +1H7 C19 C19 C CH3 0 -16.830 -37.179 -8.699 +1H7 C20 C20 C CH2 0 -16.271 -40.782 -9.988 +1H7 O21 O21 O O 0 -15.364 -41.102 -8.901 +1H7 C22 C22 C CR6 0 -15.285 -40.288 -7.854 +1H7 N23 N23 N N20 0 -15.979 -39.150 -7.726 +1H7 N24 N24 N NH2 0 -14.427 -40.682 -6.923 +1H7 C25 C25 C CH1 0 -16.527 -39.296 -10.101 +1H7 F26 F26 F F 0 -15.360 -38.726 -10.565 +1H7 F27 F27 F F 0 -19.399 -38.021 -10.222 +1H7 H1 H1 H H 0 -22.807 -43.942 -1.624 +1H7 H2 H2 H H 0 -19.807 -41.303 -1.061 +1H7 H3 H3 H H 0 -22.702 -43.477 -3.892 +1H7 H4 H4 H H 0 -19.477 -40.863 -4.988 +1H7 H5 H5 H H 0 -21.896 -40.030 -7.326 +1H7 H6 H6 H H 0 -21.534 -38.809 -9.261 +1H7 H7 H7 H H 0 -17.935 -40.106 -6.617 +1H7 H8 H8 H H 0 -17.177 -36.850 -7.854 +1H7 H9 H9 H H 0 -17.336 -36.786 -9.427 +1H7 H10 H10 H H 0 -15.898 -36.919 -8.781 +1H7 H11 H11 H H 0 -15.885 -41.111 -10.830 +1H7 H12 H12 H H 0 -17.122 -41.250 -9.838 +1H7 H13 H13 H H 0 -14.316 -40.201 -6.200 +1H7 H14 H14 H H 0 -13.968 -41.422 -7.025 +1H7 H15 H15 H H 0 -17.232 -39.147 -10.763 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1H7 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +1H7 C4 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNO){1|C<3>,2|H<1>} +1H7 C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +1H7 C7 C(C[6a]C[6a]N[6a])(NC[6a]H)(O) +1H7 C10 C(C[6a]C[6a]2)(N) +1H7 C1 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN){1|C<3>,1|H<1>} +1H7 C3 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<2>,1|C<3>} +1H7 N5 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +1H7 N8 N(C[6a]C[6a]2)(CC[6a]O)(H) +1H7 O9 O(CC[6a]N) +1H7 N11 N(CC[6a]) +1H7 C12 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|C<4>,1|H<1>} +1H7 C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +1H7 C14 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +1H7 C15 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(F){1|C<3>,1|N<2>,2|C<4>,2|H<1>} +1H7 C16 C[6a](C[6]C[6]N[6]C)(C[6a]C[6a]F)(C[6a]C[6a]H){1|C<4>,1|F<1>,1|N<3>,2|C<3>,2|H<1>} +1H7 C17 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>,1|N<2>,2|C<4>} +1H7 C18 C[6](C[6a]C[6a]2)(C[6]C[6]FH)(N[6]C[6])(CH3){1|F<1>,1|N<3>,1|O<2>,2|C<3>,3|H<1>} +1H7 C19 C(C[6]C[6a]C[6]N[6])(H)3 +1H7 C20 C[6](C[6]C[6]FH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|N<2>,1|N<3>} +1H7 O21 O[6](C[6]C[6]HH)(C[6]N[6]N){1|C<4>,1|F<1>,1|H<1>} +1H7 C22 C[6](N[6]C[6])(O[6]C[6])(NHH){1|C<3>,2|C<4>,2|H<1>} +1H7 N23 N[6](C[6]C[6a]C[6]C)(C[6]O[6]N){1|C<4>,1|F<1>,1|H<1>,2|C<3>} +1H7 N24 N(C[6]N[6]O[6])(H)2 +1H7 C25 C[6](C[6]C[6a]N[6]C)(C[6]O[6]HH)(F)(H){3|C<3>} +1H7 F26 F(C[6]C[6]2H) +1H7 F27 F(C[6a]C[6a]2) +1H7 H1 H(C[6a]C[6a]2) +1H7 H2 H(C[6a]C[6a]N[6a]) +1H7 H3 H(C[6a]C[6a]2) +1H7 H4 H(NC[6a]C) +1H7 H5 H(C[6a]C[6a]2) +1H7 H6 H(C[6a]C[6a]2) +1H7 H7 H(C[6a]C[6a]2) +1H7 H8 H(CC[6]HH) +1H7 H9 H(CC[6]HH) +1H7 H10 H(CC[6]HH) +1H7 H11 H(C[6]C[6]O[6]H) +1H7 H12 H(C[6]C[6]O[6]H) +1H7 H13 H(NC[6]H) +1H7 H14 H(NC[6]H) +1H7 H15 H(C[6]C[6]2F) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1H7 C15 F27 SINGLE n 1.351 0.0200 1.351 0.0200 -1H7 C25 F26 SINGLE n 1.376 0.0200 1.376 0.0200 -1H7 C20 C25 SINGLE n 1.502 0.0118 1.502 0.0118 -1H7 C18 C25 SINGLE n 1.529 0.0100 1.529 0.0100 -1H7 C14 C15 SINGLE y 1.374 0.0100 1.374 0.0100 -1H7 C15 C16 DOUBLE y 1.388 0.0100 1.388 0.0100 -1H7 C20 O21 SINGLE n 1.450 0.0124 1.450 0.0124 -1H7 C18 C19 SINGLE n 1.531 0.0100 1.531 0.0100 -1H7 C13 C14 DOUBLE y 1.385 0.0100 1.385 0.0100 -1H7 C16 C18 SINGLE n 1.529 0.0100 1.529 0.0100 -1H7 C18 N23 SINGLE n 1.466 0.0158 1.466 0.0158 -1H7 C16 C17 SINGLE y 1.388 0.0100 1.388 0.0100 -1H7 O21 C22 SINGLE n 1.348 0.0194 1.348 0.0194 -1H7 C12 C13 SINGLE y 1.388 0.0100 1.388 0.0100 -1H7 C22 N23 DOUBLE n 1.340 0.0200 1.340 0.0200 -1H7 C22 N24 SINGLE n 1.323 0.0200 1.323 0.0200 -1H7 C12 C17 DOUBLE y 1.388 0.0100 1.388 0.0100 -1H7 N8 C12 SINGLE n 1.417 0.0100 1.417 0.0100 -1H7 C7 O9 DOUBLE n 1.228 0.0106 1.228 0.0106 -1H7 C7 N8 SINGLE n 1.352 0.0123 1.352 0.0123 -1H7 C4 C7 SINGLE n 1.503 0.0100 1.503 0.0100 -1H7 C4 C3 SINGLE y 1.385 0.0100 1.385 0.0100 -1H7 C4 N5 DOUBLE y 1.338 0.0100 1.338 0.0100 -1H7 C2 C3 DOUBLE y 1.383 0.0120 1.383 0.0120 -1H7 C6 N5 SINGLE y 1.338 0.0130 1.338 0.0130 -1H7 C2 C1 SINGLE y 1.399 0.0124 1.399 0.0124 -1H7 C6 C1 DOUBLE y 1.395 0.0100 1.395 0.0100 -1H7 C10 C1 SINGLE n 1.440 0.0102 1.440 0.0102 -1H7 C10 N11 TRIPLE n 1.149 0.0200 1.149 0.0200 -1H7 C2 H1 SINGLE n 1.082 0.0130 0.943 0.0178 -1H7 C6 H2 SINGLE n 1.082 0.0130 0.945 0.0109 -1H7 C3 H3 SINGLE n 1.082 0.0130 0.939 0.0148 -1H7 N8 H4 SINGLE n 1.016 0.0100 0.876 0.0200 -1H7 C13 H5 SINGLE n 1.082 0.0130 0.939 0.0128 -1H7 C14 H6 SINGLE n 1.082 0.0130 0.941 0.0167 -1H7 C17 H7 SINGLE n 1.082 0.0130 0.934 0.0100 -1H7 C19 H8 SINGLE n 1.089 0.0100 0.968 0.0100 -1H7 C19 H9 SINGLE n 1.089 0.0100 0.968 0.0100 -1H7 C19 H10 SINGLE n 1.089 0.0100 0.968 0.0100 -1H7 C20 H11 SINGLE n 1.089 0.0100 0.978 0.0171 -1H7 C20 H12 SINGLE n 1.089 0.0100 0.978 0.0171 -1H7 N24 H13 SINGLE n 1.016 0.0100 0.875 0.0200 -1H7 N24 H14 SINGLE n 1.016 0.0100 0.875 0.0200 -1H7 C25 H15 SINGLE n 1.089 0.0100 0.980 0.0154 +1H7 C15 F27 SINGLE n 1.353 0.0200 1.353 0.0200 +1H7 C25 F26 SINGLE n 1.371 0.0200 1.371 0.0200 +1H7 C20 C25 SINGLE n 1.506 0.0100 1.506 0.0100 +1H7 C18 C25 SINGLE n 1.526 0.0100 1.526 0.0100 +1H7 C14 C15 SINGLE y 1.377 0.0100 1.377 0.0100 +1H7 C15 C16 DOUBLE y 1.389 0.0100 1.389 0.0100 +1H7 C20 O21 SINGLE n 1.447 0.0100 1.447 0.0100 +1H7 C18 C19 SINGLE n 1.530 0.0109 1.530 0.0109 +1H7 C13 C14 DOUBLE y 1.381 0.0107 1.381 0.0107 +1H7 C16 C18 SINGLE n 1.536 0.0111 1.536 0.0111 +1H7 C18 N23 SINGLE n 1.461 0.0100 1.461 0.0100 +1H7 C16 C17 SINGLE y 1.391 0.0100 1.391 0.0100 +1H7 O21 C22 SINGLE n 1.316 0.0200 1.316 0.0200 +1H7 C12 C13 SINGLE y 1.389 0.0105 1.389 0.0105 +1H7 C22 N23 DOUBLE n 1.322 0.0200 1.322 0.0200 +1H7 C22 N24 SINGLE n 1.322 0.0152 1.322 0.0152 +1H7 C12 C17 DOUBLE y 1.391 0.0100 1.391 0.0100 +1H7 N8 C12 SINGLE n 1.417 0.0100 1.417 0.0100 +1H7 C7 O9 DOUBLE n 1.224 0.0100 1.224 0.0100 +1H7 C7 N8 SINGLE n 1.350 0.0115 1.350 0.0115 +1H7 C4 C7 SINGLE n 1.503 0.0100 1.503 0.0100 +1H7 C4 C3 SINGLE y 1.385 0.0100 1.385 0.0100 +1H7 C4 N5 DOUBLE y 1.338 0.0100 1.338 0.0100 +1H7 C2 C3 DOUBLE y 1.377 0.0100 1.377 0.0100 +1H7 C6 N5 SINGLE y 1.330 0.0100 1.330 0.0100 +1H7 C2 C1 SINGLE y 1.390 0.0100 1.390 0.0100 +1H7 C6 C1 DOUBLE y 1.399 0.0107 1.399 0.0107 +1H7 C10 C1 SINGLE n 1.438 0.0100 1.438 0.0100 +1H7 C10 N11 TRIPLE n 1.143 0.0104 1.143 0.0104 +1H7 C2 H1 SINGLE n 1.085 0.0150 0.943 0.0163 +1H7 C6 H2 SINGLE n 1.085 0.0150 0.944 0.0108 +1H7 C3 H3 SINGLE n 1.085 0.0150 0.933 0.0200 +1H7 N8 H4 SINGLE n 1.013 0.0120 0.873 0.0200 +1H7 C13 H5 SINGLE n 1.085 0.0150 0.940 0.0138 +1H7 C14 H6 SINGLE n 1.085 0.0150 0.938 0.0142 +1H7 C17 H7 SINGLE n 1.085 0.0150 0.936 0.0100 +1H7 C19 H8 SINGLE n 1.092 0.0100 0.970 0.0148 +1H7 C19 H9 SINGLE n 1.092 0.0100 0.970 0.0148 +1H7 C19 H10 SINGLE n 1.092 0.0100 0.970 0.0148 +1H7 C20 H11 SINGLE n 1.092 0.0100 0.983 0.0132 +1H7 C20 H12 SINGLE n 1.092 0.0100 0.983 0.0132 +1H7 N24 H13 SINGLE n 1.013 0.0120 0.875 0.0200 +1H7 N24 H14 SINGLE n 1.013 0.0120 0.875 0.0200 +1H7 C25 H15 SINGLE n 1.092 0.0100 0.981 0.0162 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -124,79 +172,80 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1H7 C3 C2 C1 119.753 1.50 -1H7 C3 C2 H1 120.178 1.50 -1H7 C1 C2 H1 120.069 1.50 -1H7 C7 C4 C3 119.732 1.50 -1H7 C7 C4 N5 117.075 1.50 -1H7 C3 C4 N5 123.193 1.50 -1H7 N5 C6 C1 123.009 1.50 -1H7 N5 C6 H2 118.421 1.50 -1H7 C1 C6 H2 118.570 1.50 -1H7 O9 C7 N8 125.177 1.50 -1H7 O9 C7 C4 121.024 1.50 -1H7 N8 C7 C4 113.799 1.50 -1H7 C1 C10 N11 177.968 1.50 -1H7 C2 C1 C6 117.629 1.50 -1H7 C2 C1 C10 122.884 1.50 -1H7 C6 C1 C10 119.486 3.00 -1H7 C4 C3 C2 118.884 1.50 -1H7 C4 C3 H3 120.720 1.50 -1H7 C2 C3 H3 120.395 1.50 -1H7 C4 N5 C6 117.532 1.50 -1H7 C12 N8 C7 128.122 1.50 -1H7 C12 N8 H4 116.320 1.66 -1H7 C7 N8 H4 115.558 1.81 -1H7 C13 C12 C17 120.147 2.01 -1H7 C13 C12 N8 119.774 2.93 -1H7 C17 C12 N8 120.080 3.00 -1H7 C14 C13 C12 120.192 1.50 -1H7 C14 C13 H5 119.874 1.50 -1H7 C12 C13 H5 119.935 1.50 -1H7 C15 C14 C13 118.676 1.50 -1H7 C15 C14 H6 120.520 1.50 -1H7 C13 C14 H6 120.804 1.50 -1H7 F27 C15 C14 117.947 1.50 -1H7 F27 C15 C16 119.285 1.50 -1H7 C14 C15 C16 122.768 1.50 -1H7 C15 C16 C18 120.542 1.50 -1H7 C15 C16 C17 118.915 1.66 -1H7 C18 C16 C17 120.542 1.50 -1H7 C16 C17 C12 119.303 1.50 -1H7 C16 C17 H7 120.063 1.50 -1H7 C12 C17 H7 120.634 1.50 -1H7 C25 C18 C19 111.163 2.25 -1H7 C25 C18 C16 112.164 2.36 -1H7 C25 C18 N23 112.961 3.00 -1H7 C19 C18 C16 109.817 1.60 -1H7 C19 C18 N23 106.943 1.50 -1H7 C16 C18 N23 110.460 2.74 -1H7 C18 C19 H8 109.404 1.50 -1H7 C18 C19 H9 109.404 1.50 -1H7 C18 C19 H10 109.404 1.50 -1H7 H8 C19 H9 109.460 1.50 -1H7 H8 C19 H10 109.460 1.50 -1H7 H9 C19 H10 109.460 1.50 -1H7 C25 C20 O21 111.423 1.50 -1H7 C25 C20 H11 109.406 1.50 -1H7 C25 C20 H12 109.406 1.50 -1H7 O21 C20 H11 108.759 1.50 -1H7 O21 C20 H12 108.759 1.50 -1H7 H11 C20 H12 108.242 1.50 -1H7 C20 O21 C22 119.296 2.75 -1H7 O21 C22 N23 127.326 2.43 -1H7 O21 C22 N24 112.583 1.72 -1H7 N23 C22 N24 120.092 1.93 -1H7 C18 N23 C22 118.328 2.71 -1H7 C22 N24 H13 119.889 1.50 -1H7 C22 N24 H14 119.889 1.50 -1H7 H13 N24 H14 120.221 2.14 -1H7 F26 C25 C20 108.720 1.50 -1H7 F26 C25 C18 108.720 1.50 -1H7 F26 C25 H15 108.822 1.50 -1H7 C20 C25 C18 111.124 1.57 -1H7 C20 C25 H15 109.497 1.50 -1H7 C18 C25 H15 109.791 1.50 +1H7 C3 C2 C1 119.826 1.50 +1H7 C3 C2 H1 119.812 1.50 +1H7 C1 C2 H1 120.362 1.50 +1H7 C7 C4 C3 119.691 1.50 +1H7 C7 C4 N5 117.154 1.50 +1H7 C3 C4 N5 123.154 1.50 +1H7 N5 C6 C1 122.636 1.50 +1H7 N5 C6 H2 118.344 1.50 +1H7 C1 C6 H2 119.020 1.50 +1H7 O9 C7 N8 125.063 1.50 +1H7 O9 C7 C4 120.979 1.50 +1H7 N8 C7 C4 113.958 1.50 +1H7 C1 C10 N11 180.000 3.00 +1H7 C2 C1 C6 118.749 1.50 +1H7 C2 C1 C10 121.287 1.50 +1H7 C6 C1 C10 119.964 1.50 +1H7 C4 C3 C2 118.775 1.50 +1H7 C4 C3 H3 120.715 1.50 +1H7 C2 C3 H3 120.510 1.50 +1H7 C4 N5 C6 116.859 1.50 +1H7 C12 N8 C7 127.949 1.50 +1H7 C12 N8 H4 116.376 3.00 +1H7 C7 N8 H4 115.675 3.00 +1H7 C13 C12 C17 119.954 3.00 +1H7 C13 C12 N8 119.864 3.00 +1H7 C17 C12 N8 120.182 3.00 +1H7 C14 C13 C12 120.204 1.50 +1H7 C14 C13 H5 119.905 1.50 +1H7 C12 C13 H5 119.887 1.50 +1H7 C15 C14 C13 118.684 1.50 +1H7 C15 C14 H6 120.422 1.50 +1H7 C13 C14 H6 120.895 1.50 +1H7 F27 C15 C14 117.967 1.50 +1H7 F27 C15 C16 119.082 1.50 +1H7 C14 C15 C16 122.951 1.50 +1H7 C15 C16 C18 120.374 1.50 +1H7 C15 C16 C17 118.942 2.58 +1H7 C18 C16 C17 120.685 1.52 +1H7 C16 C17 C12 119.270 1.50 +1H7 C16 C17 H7 120.302 1.50 +1H7 C12 C17 H7 120.428 1.50 +1H7 C25 C18 C19 110.770 3.00 +1H7 C25 C18 C16 111.971 2.79 +1H7 C25 C18 N23 110.218 1.70 +1H7 C19 C18 C16 109.446 2.20 +1H7 C19 C18 N23 107.075 1.50 +1H7 C16 C18 N23 110.412 1.74 +1H7 C18 C19 H8 109.462 1.50 +1H7 C18 C19 H9 109.462 1.50 +1H7 C18 C19 H10 109.462 1.50 +1H7 H8 C19 H9 109.419 1.50 +1H7 H8 C19 H10 109.419 1.50 +1H7 H9 C19 H10 109.419 1.50 +1H7 C25 C20 O21 111.471 1.73 +1H7 C25 C20 H11 109.400 1.68 +1H7 C25 C20 H12 109.400 1.68 +1H7 O21 C20 H11 108.853 1.79 +1H7 O21 C20 H12 108.853 1.79 +1H7 H11 C20 H12 108.230 2.10 +1H7 C20 O21 C22 119.134 3.00 +1H7 O21 C22 N23 127.450 3.00 +1H7 O21 C22 N24 112.331 2.83 +1H7 N23 C22 N24 120.220 3.00 +1H7 C18 N23 C22 118.677 3.00 +1H7 C22 N24 H13 119.882 2.84 +1H7 C22 N24 H14 119.882 2.84 +1H7 H13 N24 H14 120.237 3.00 +1H7 F26 C25 C20 108.803 2.44 +1H7 F26 C25 C18 108.803 2.44 +1H7 F26 C25 H15 108.886 1.50 +1H7 C20 C25 C18 109.097 1.50 +1H7 C20 C25 H15 109.458 2.86 +1H7 C18 C25 H15 109.491 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -207,31 +256,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1H7 const_43 C10 C1 C2 C3 180.000 10.0 2 -1H7 const_21 C1 C2 C3 C4 0.000 10.0 2 -1H7 const_sp2_sp2_3 N8 C12 C13 C14 180.000 5.0 2 -1H7 const_39 N8 C12 C17 C16 180.000 10.0 2 -1H7 const_sp2_sp2_5 C12 C13 C14 C15 0.000 5.0 2 -1H7 const_10 C13 C14 C15 F27 180.000 10.0 2 -1H7 const_16 F27 C15 C16 C18 0.000 10.0 2 -1H7 const_17 C15 C16 C17 C12 0.000 10.0 2 -1H7 sp2_sp3_2 C15 C16 C18 C19 -90.000 10.0 6 -1H7 sp3_sp3_22 C25 C18 C19 H8 180.000 10.0 3 -1H7 sp2_sp3_8 C22 N23 C18 C19 120.000 10.0 6 -1H7 sp3_sp3_5 C19 C18 C25 F26 60.000 10.0 3 -1H7 sp3_sp3_19 C25 C20 O21 C22 60.000 10.0 3 -1H7 sp3_sp3_11 O21 C20 C25 F26 60.000 10.0 3 -1H7 sp2_sp2_18 C3 C4 C7 O9 0.000 5.0 2 -1H7 const_26 C2 C3 C4 C7 180.000 10.0 2 -1H7 const_30 C7 C4 N5 C6 180.000 10.0 2 -1H7 sp2_sp2_2 N24 C22 O21 C20 180.000 5.0 2 -1H7 sp2_sp2_4 N24 C22 N23 C18 180.000 5.0 2 -1H7 sp2_sp2_5 O21 C22 N24 H13 180.000 5.0 2 -1H7 const_35 C10 C1 C6 N5 180.000 10.0 2 -1H7 const_31 C1 C6 N5 C4 0.000 10.0 2 -1H7 sp2_sp2_15 O9 C7 N8 C12 0.000 5.0 2 -1H7 other_tor_1 N11 C10 C1 C2 90.000 10.0 1 -1H7 sp2_sp2_9 C13 C12 N8 C7 180.000 5.0 2 +1H7 const_0 C10 C1 C2 C3 180.000 0.0 1 +1H7 const_1 C1 C2 C3 C4 0.000 0.0 1 +1H7 const_2 N8 C12 C13 C14 180.000 0.0 1 +1H7 const_3 N8 C12 C17 C16 180.000 0.0 1 +1H7 const_4 C12 C13 C14 C15 0.000 0.0 1 +1H7 const_5 C13 C14 C15 F27 180.000 0.0 1 +1H7 const_6 F27 C15 C16 C18 0.000 0.0 1 +1H7 const_7 C15 C16 C17 C12 0.000 0.0 1 +1H7 sp2_sp3_1 C15 C16 C18 C19 -90.000 20.0 6 +1H7 sp3_sp3_1 C25 C18 C19 H8 180.000 10.0 3 +1H7 sp2_sp3_2 C22 N23 C18 C19 120.000 20.0 6 +1H7 sp3_sp3_2 C19 C18 C25 F26 60.000 10.0 3 +1H7 sp2_sp3_3 C25 C20 O21 C22 60.000 20.0 3 +1H7 sp3_sp3_3 O21 C20 C25 F26 60.000 10.0 3 +1H7 sp2_sp2_1 C3 C4 C7 O9 0.000 5.0 2 +1H7 const_8 C2 C3 C4 C7 180.000 0.0 1 +1H7 const_9 C7 C4 N5 C6 180.000 0.0 1 +1H7 sp2_sp2_2 N24 C22 O21 C20 180.000 5.0 1 +1H7 sp2_sp2_3 N24 C22 N23 C18 180.000 5.0 1 +1H7 sp2_sp2_4 O21 C22 N24 H13 180.000 5.0 2 +1H7 const_10 C10 C1 C6 N5 180.000 0.0 1 +1H7 const_11 C1 C6 N5 C4 0.000 0.0 1 +1H7 sp2_sp2_5 O9 C7 N8 C12 0.000 5.0 2 +1H7 sp2_sp2_6 C13 C12 N8 C7 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -240,71 +289,98 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1H7 chir_1 C18 N23 C25 C16 negative -1H7 chir_2 C25 F26 C20 C18 negative +1H7 chir_1 C18 N23 C25 C16 negative +1H7 chir_2 C25 F26 C20 C18 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1H7 plan-1 C1 0.020 -1H7 plan-1 C10 0.020 -1H7 plan-1 C2 0.020 -1H7 plan-1 C3 0.020 -1H7 plan-1 C4 0.020 -1H7 plan-1 C6 0.020 -1H7 plan-1 C7 0.020 -1H7 plan-1 H1 0.020 -1H7 plan-1 H2 0.020 -1H7 plan-1 H3 0.020 -1H7 plan-1 N5 0.020 -1H7 plan-2 C12 0.020 -1H7 plan-2 C13 0.020 -1H7 plan-2 C14 0.020 -1H7 plan-2 C15 0.020 -1H7 plan-2 C16 0.020 -1H7 plan-2 C17 0.020 -1H7 plan-2 C18 0.020 -1H7 plan-2 F27 0.020 -1H7 plan-2 H5 0.020 -1H7 plan-2 H6 0.020 -1H7 plan-2 H7 0.020 -1H7 plan-2 N8 0.020 -1H7 plan-3 C4 0.020 -1H7 plan-3 C7 0.020 -1H7 plan-3 N8 0.020 -1H7 plan-3 O9 0.020 -1H7 plan-4 C12 0.020 -1H7 plan-4 C7 0.020 -1H7 plan-4 H4 0.020 -1H7 plan-4 N8 0.020 -1H7 plan-5 C22 0.020 -1H7 plan-5 N23 0.020 -1H7 plan-5 N24 0.020 -1H7 plan-5 O21 0.020 -1H7 plan-6 C22 0.020 -1H7 plan-6 H13 0.020 -1H7 plan-6 H14 0.020 -1H7 plan-6 N24 0.020 +1H7 plan-1 C1 0.020 +1H7 plan-1 C10 0.020 +1H7 plan-1 C2 0.020 +1H7 plan-1 C3 0.020 +1H7 plan-1 C4 0.020 +1H7 plan-1 C6 0.020 +1H7 plan-1 C7 0.020 +1H7 plan-1 H1 0.020 +1H7 plan-1 H2 0.020 +1H7 plan-1 H3 0.020 +1H7 plan-1 N5 0.020 +1H7 plan-2 C12 0.020 +1H7 plan-2 C13 0.020 +1H7 plan-2 C14 0.020 +1H7 plan-2 C15 0.020 +1H7 plan-2 C16 0.020 +1H7 plan-2 C17 0.020 +1H7 plan-2 C18 0.020 +1H7 plan-2 F27 0.020 +1H7 plan-2 H5 0.020 +1H7 plan-2 H6 0.020 +1H7 plan-2 H7 0.020 +1H7 plan-2 N8 0.020 +1H7 plan-3 C4 0.020 +1H7 plan-3 C7 0.020 +1H7 plan-3 N8 0.020 +1H7 plan-3 O9 0.020 +1H7 plan-4 C12 0.020 +1H7 plan-4 C7 0.020 +1H7 plan-4 H4 0.020 +1H7 plan-4 N8 0.020 +1H7 plan-5 C22 0.020 +1H7 plan-5 N23 0.020 +1H7 plan-5 N24 0.020 +1H7 plan-5 O21 0.020 +1H7 plan-6 C22 0.020 +1H7 plan-6 H13 0.020 +1H7 plan-6 H14 0.020 +1H7 plan-6 N24 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1H7 ring-1 C2 YES +1H7 ring-1 C4 YES +1H7 ring-1 C6 YES +1H7 ring-1 C1 YES +1H7 ring-1 C3 YES +1H7 ring-1 N5 YES +1H7 ring-2 C12 YES +1H7 ring-2 C13 YES +1H7 ring-2 C14 YES +1H7 ring-2 C15 YES +1H7 ring-2 C16 YES +1H7 ring-2 C17 YES +1H7 ring-3 C18 NO +1H7 ring-3 C20 NO +1H7 ring-3 O21 NO +1H7 ring-3 C22 NO +1H7 ring-3 N23 NO +1H7 ring-3 C25 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1H7 SMILES ACDLabs 12.01 FC1C(N=C(OC1)N)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)C -1H7 InChI InChI 1.03 InChI=1S/C18H15F2N5O2/c1-18(15(20)9-27-17(22)25-18)12-6-11(3-4-13(12)19)24-16(26)14-5-2-10(7-21)8-23-14/h2-6,8,15H,9H2,1H3,(H2,22,25)(H,24,26)/t15-,18+/m0/s1 -1H7 InChIKey InChI 1.03 ALKHFUPBQSAGMS-MAUKXSAKSA-N -1H7 SMILES_CANONICAL CACTVS 3.370 C[C@@]1(N=C(N)OC[C@@H]1F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F -1H7 SMILES CACTVS 3.370 C[C]1(N=C(N)OC[CH]1F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F -1H7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C[C@]1([C@H](COC(=N1)N)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N -1H7 SMILES "OpenEye OEToolkits" 1.7.6 CC1(C(COC(=N1)N)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N +1H7 SMILES ACDLabs 12.01 "FC1C(N=C(OC1)N)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)C" +1H7 InChI InChI 1.03 "InChI=1S/C18H15F2N5O2/c1-18(15(20)9-27-17(22)25-18)12-6-11(3-4-13(12)19)24-16(26)14-5-2-10(7-21)8-23-14/h2-6,8,15H,9H2,1H3,(H2,22,25)(H,24,26)/t15-,18+/m0/s1" +1H7 InChIKey InChI 1.03 ALKHFUPBQSAGMS-MAUKXSAKSA-N +1H7 SMILES_CANONICAL CACTVS 3.370 "C[C@@]1(N=C(N)OC[C@@H]1F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F" +1H7 SMILES CACTVS 3.370 "C[C]1(N=C(N)OC[CH]1F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F" +1H7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@]1([C@H](COC(=N1)N)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N" +1H7 SMILES "OpenEye OEToolkits" 1.7.6 "CC1(C(COC(=N1)N)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1H7 acedrg 243 "dictionary generator" -1H7 acedrg_database 11 "data source" -1H7 rdkit 2017.03.2 "Chemoinformatics tool" -1H7 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1H7 acedrg 326 "dictionary generator" +1H7 acedrg_database 12 "data source" +1H7 rdkit 2023.03.3 "Chemoinformatics tool" +1H7 servalcat 0.4.120 'optimization tool' diff --git a/1/1H8.cif b/1/1H8.cif index 0e3e5649e..5c200b1d7 100644 --- a/1/1H8.cif +++ b/1/1H8.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,115 +7,164 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1H8 1H8 N-{3-[(4S)-2-amino-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide NON-POLYMER 42 26 . -# +1H8 1H8 "N-{3-[(4S)-2-amino-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide" NON-POLYMER 42 26 . + data_comp_1H8 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1H8 C1 C CR6 0 -21.806 -42.886 -1.255 -1H8 C2 C CR16 0 -20.593 -42.244 -1.526 -1H8 N3 N NRD6 0 -20.155 -41.991 -2.772 -1H8 C4 C CR6 0 -20.923 -42.374 -3.804 -1H8 C5 C CR16 0 -22.142 -43.018 -3.640 -1H8 C6 C CR16 0 -22.589 -43.277 -2.353 -1H8 C10 C CSP 0 -22.201 -43.118 0.110 -1H8 C14 C CR16 0 -18.724 -39.834 -7.143 -1H8 C15 C CR16 0 -20.973 -39.146 -8.645 -1H8 C16 C CR6 0 -20.002 -40.122 -6.675 -1H8 C17 C CR16 0 -21.123 -39.781 -7.422 -1H8 C19 C CT 0 -17.140 -38.869 -8.903 -1H8 C23 C CH2 0 -16.570 -41.108 -9.908 -1H8 C25 C CR6 0 -15.416 -40.324 -7.941 -1H8 C7 C C 0 -20.411 -42.082 -5.188 -1H8 O8 O O 0 -20.250 -42.989 -6.001 -1H8 N9 N NH1 0 -20.158 -40.771 -5.425 -1H8 N11 N NSP 0 -22.479 -43.296 1.211 -1H8 C12 C CR6 0 -18.552 -39.193 -8.374 -1H8 C13 C CR6 0 -19.703 -38.864 -9.098 -1H8 F18 F F 0 -19.616 -38.246 -10.299 -1H8 C20 C CH3 0 -17.015 -37.363 -9.175 -1H8 N21 N NRD6 0 -16.091 -39.155 -7.900 -1H8 C22 C CH2 0 -16.812 -39.646 -10.187 -1H8 O24 O O2 0 -15.572 -41.298 -8.869 -1H8 N26 N NH2 0 -14.491 -40.606 -7.029 -1H8 H1 H H 0 -20.054 -41.974 -0.798 -1H8 H2 H H 0 -22.655 -43.274 -4.384 -1H8 H3 H H 0 -23.414 -43.712 -2.215 -1H8 H4 H H 0 -17.983 -40.071 -6.627 -1H8 H5 H H 0 -21.725 -38.910 -9.159 -1H8 H6 H H 0 -21.982 -39.979 -7.098 -1H8 H7 H H 0 -16.260 -41.554 -10.728 -1H8 H8 H H 0 -17.409 -41.537 -9.625 -1H8 H9 H H 0 -20.071 -40.262 -4.715 -1H8 H10 H H 0 -17.525 -36.870 -8.516 -1H8 H11 H H 0 -17.352 -37.161 -10.059 -1H8 H12 H H 0 -16.085 -37.099 -9.123 -1H8 H13 H H 0 -16.004 -39.255 -10.605 -1H8 H14 H H 0 -17.553 -39.555 -10.836 -1H8 H15 H H 0 -14.320 -40.035 -6.388 -1H8 H16 H H 0 -14.052 -41.364 -7.068 +1H8 C1 C1 C CR6 0 -21.411 -42.830 -1.151 +1H8 C2 C2 C CR16 0 -20.488 -41.942 -1.711 +1H8 N3 N3 N N20 0 -20.454 -41.662 -3.013 +1H8 C4 C4 C CR6 0 -21.342 -42.269 -3.814 +1H8 C5 C5 C CR16 0 -22.301 -43.154 -3.338 +1H8 C6 C6 C CR16 0 -22.329 -43.441 -1.993 +1H8 C10 C10 C CSP 0 -21.397 -43.092 0.263 +1H8 C14 C14 C CR16 0 -18.780 -40.013 -7.203 +1H8 C15 C15 C CR16 0 -20.909 -39.221 -8.798 +1H8 C16 C16 C CR6 0 -20.087 -40.338 -6.838 +1H8 C17 C17 C CR16 0 -21.142 -39.959 -7.660 +1H8 C19 C19 C CT 0 -17.045 -38.904 -8.748 +1H8 C23 C23 C CH2 0 -16.378 -40.960 -10.042 +1H8 C25 C25 C CR6 0 -15.393 -40.502 -7.899 +1H8 C7 C7 C C 0 -21.295 -41.927 -5.285 +1H8 O8 O8 O O 0 -22.153 -42.353 -6.050 +1H8 N9 N9 N NH1 0 -20.269 -41.112 -5.653 +1H8 N11 N11 N NSP 0 -21.387 -43.300 1.387 +1H8 C12 C12 C CR6 0 -18.509 -39.275 -8.361 +1H8 C13 C13 C CR6 0 -19.616 -38.898 -9.132 +1H8 F18 F18 F F 0 -19.462 -38.179 -10.272 +1H8 C20 C20 C CH3 0 -16.888 -37.375 -8.706 +1H8 N21 N21 N N20 0 -16.087 -39.370 -7.738 +1H8 C22 C22 C CH2 0 -16.619 -39.470 -10.129 +1H8 O24 O24 O O 0 -15.468 -41.296 -8.962 +1H8 N26 N26 N NH2 0 -14.535 -40.919 -6.977 +1H8 H1 H1 H H 0 -19.859 -41.522 -1.147 +1H8 H2 H2 H H 0 -22.909 -43.559 -3.917 +1H8 H3 H3 H H 0 -22.967 -44.046 -1.652 +1H8 H4 H4 H H 0 -18.076 -40.290 -6.653 +1H8 H5 H5 H H 0 -21.620 -38.948 -9.346 +1H8 H6 H6 H H 0 -22.025 -40.170 -7.421 +1H8 H7 H7 H H 0 -15.996 -41.282 -10.892 +1H8 H8 H8 H H 0 -17.234 -41.425 -9.894 +1H8 H9 H9 H H 0 -19.625 -41.052 -5.061 +1H8 H10 H10 H H 0 -17.190 -37.045 -7.845 +1H8 H11 H11 H H 0 -17.416 -36.967 -9.409 +1H8 H12 H12 H H 0 -15.954 -37.138 -8.829 +1H8 H13 H13 H H 0 -17.321 -39.286 -10.800 +1H8 H14 H14 H H 0 -15.787 -39.023 -10.428 +1H8 H15 H15 H H 0 -14.423 -40.455 -6.243 +1H8 H16 H16 H H 0 -14.076 -41.656 -7.096 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1H8 C1 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN){1|C<3>,1|H<1>} +1H8 C2 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +1H8 N3 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +1H8 C4 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNO){1|C<3>,2|H<1>} +1H8 C5 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<2>,1|C<3>} +1H8 C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +1H8 C10 C(C[6a]C[6a]2)(N) +1H8 C14 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>,1|N<2>,2|C<4>} +1H8 C15 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +1H8 C16 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|C<4>,1|H<1>} +1H8 C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +1H8 C19 C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6])(CH3){1|F<1>,1|N<3>,1|O<2>,2|C<3>,3|H<1>} +1H8 C23 C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|N<2>,1|N<3>} +1H8 C25 C[6](N[6]C[6])(O[6]C[6])(NHH){1|C<3>,2|C<4>,2|H<1>} +1H8 C7 C(C[6a]C[6a]N[6a])(NC[6a]H)(O) +1H8 O8 O(CC[6a]N) +1H8 N9 N(C[6a]C[6a]2)(CC[6a]O)(H) +1H8 N11 N(CC[6a]) +1H8 C12 C[6a](C[6]C[6]N[6]C)(C[6a]C[6a]F)(C[6a]C[6a]H){1|C<4>,1|N<3>,2|C<3>,3|H<1>} +1H8 C13 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(F){1|C<3>,1|N<2>,2|C<4>,2|H<1>} +1H8 F18 F(C[6a]C[6a]2) +1H8 C20 C(C[6]C[6a]C[6]N[6])(H)3 +1H8 N21 N[6](C[6]C[6a]C[6]C)(C[6]O[6]N){1|C<4>,2|C<3>,2|H<1>} +1H8 C22 C[6](C[6]C[6a]N[6]C)(C[6]O[6]HH)(H)2{3|C<3>} +1H8 O24 O[6](C[6]C[6]HH)(C[6]N[6]N){1|C<4>,2|H<1>} +1H8 N26 N(C[6]N[6]O[6])(H)2 +1H8 H1 H(C[6a]C[6a]N[6a]) +1H8 H2 H(C[6a]C[6a]2) +1H8 H3 H(C[6a]C[6a]2) +1H8 H4 H(C[6a]C[6a]2) +1H8 H5 H(C[6a]C[6a]2) +1H8 H6 H(C[6a]C[6a]2) +1H8 H7 H(C[6]C[6]O[6]H) +1H8 H8 H(C[6]C[6]O[6]H) +1H8 H9 H(NC[6a]C) +1H8 H10 H(CC[6]HH) +1H8 H11 H(CC[6]HH) +1H8 H12 H(CC[6]HH) +1H8 H13 H(C[6]C[6]2H) +1H8 H14 H(C[6]C[6]2H) +1H8 H15 H(NC[6]H) +1H8 H16 H(NC[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1H8 C13 F18 SINGLE n 1.351 0.0200 1.351 0.0200 -1H8 C23 C22 SINGLE n 1.503 0.0121 1.503 0.0121 -1H8 C19 C22 SINGLE n 1.529 0.0100 1.529 0.0100 -1H8 C15 C13 DOUBLE y 1.374 0.0100 1.374 0.0100 -1H8 C12 C13 SINGLE y 1.388 0.0100 1.388 0.0100 -1H8 C23 O24 SINGLE n 1.450 0.0105 1.450 0.0105 -1H8 C19 C20 SINGLE n 1.531 0.0100 1.531 0.0100 -1H8 C15 C17 SINGLE y 1.385 0.0100 1.385 0.0100 -1H8 C19 C12 SINGLE n 1.529 0.0100 1.529 0.0100 -1H8 C19 N21 SINGLE n 1.466 0.0158 1.466 0.0158 -1H8 C14 C12 DOUBLE y 1.388 0.0100 1.388 0.0100 -1H8 C25 O24 SINGLE n 1.348 0.0194 1.348 0.0194 -1H8 C16 C17 DOUBLE y 1.388 0.0100 1.388 0.0100 -1H8 C25 N21 DOUBLE n 1.340 0.0200 1.340 0.0200 -1H8 C25 N26 SINGLE n 1.323 0.0200 1.323 0.0200 -1H8 C14 C16 SINGLE y 1.388 0.0100 1.388 0.0100 -1H8 C16 N9 SINGLE n 1.417 0.0100 1.417 0.0100 -1H8 C7 O8 DOUBLE n 1.228 0.0106 1.228 0.0106 -1H8 C7 N9 SINGLE n 1.352 0.0123 1.352 0.0123 -1H8 C4 C7 SINGLE n 1.503 0.0100 1.503 0.0100 -1H8 C4 C5 DOUBLE y 1.385 0.0100 1.385 0.0100 -1H8 N3 C4 SINGLE y 1.338 0.0100 1.338 0.0100 -1H8 C5 C6 SINGLE y 1.383 0.0120 1.383 0.0120 -1H8 C2 N3 DOUBLE y 1.338 0.0130 1.338 0.0130 -1H8 C1 C6 DOUBLE y 1.399 0.0124 1.399 0.0124 -1H8 C1 C2 SINGLE y 1.395 0.0100 1.395 0.0100 -1H8 C1 C10 SINGLE n 1.440 0.0102 1.440 0.0102 -1H8 C10 N11 TRIPLE n 1.149 0.0200 1.149 0.0200 -1H8 C2 H1 SINGLE n 1.082 0.0130 0.945 0.0109 -1H8 C5 H2 SINGLE n 1.082 0.0130 0.939 0.0148 -1H8 C6 H3 SINGLE n 1.082 0.0130 0.943 0.0178 -1H8 C14 H4 SINGLE n 1.082 0.0130 0.934 0.0100 -1H8 C15 H5 SINGLE n 1.082 0.0130 0.941 0.0167 -1H8 C17 H6 SINGLE n 1.082 0.0130 0.939 0.0128 -1H8 C23 H7 SINGLE n 1.089 0.0100 0.984 0.0137 -1H8 C23 H8 SINGLE n 1.089 0.0100 0.984 0.0137 -1H8 N9 H9 SINGLE n 1.016 0.0100 0.876 0.0200 -1H8 C20 H10 SINGLE n 1.089 0.0100 0.968 0.0100 -1H8 C20 H11 SINGLE n 1.089 0.0100 0.968 0.0100 -1H8 C20 H12 SINGLE n 1.089 0.0100 0.968 0.0100 -1H8 C22 H13 SINGLE n 1.089 0.0100 0.990 0.0100 -1H8 C22 H14 SINGLE n 1.089 0.0100 0.990 0.0100 -1H8 N26 H15 SINGLE n 1.016 0.0100 0.875 0.0200 -1H8 N26 H16 SINGLE n 1.016 0.0100 0.875 0.0200 +1H8 C13 F18 SINGLE n 1.353 0.0200 1.353 0.0200 +1H8 C23 C22 SINGLE n 1.506 0.0100 1.506 0.0100 +1H8 C19 C22 SINGLE n 1.527 0.0137 1.527 0.0137 +1H8 C15 C13 DOUBLE y 1.377 0.0100 1.377 0.0100 +1H8 C12 C13 SINGLE y 1.389 0.0100 1.389 0.0100 +1H8 C23 O24 SINGLE n 1.448 0.0102 1.448 0.0102 +1H8 C19 C20 SINGLE n 1.530 0.0109 1.530 0.0109 +1H8 C15 C17 SINGLE y 1.381 0.0107 1.381 0.0107 +1H8 C19 C12 SINGLE n 1.536 0.0111 1.536 0.0111 +1H8 C19 N21 SINGLE n 1.461 0.0100 1.461 0.0100 +1H8 C14 C12 DOUBLE y 1.391 0.0100 1.391 0.0100 +1H8 C25 O24 SINGLE n 1.316 0.0200 1.316 0.0200 +1H8 C16 C17 DOUBLE y 1.389 0.0105 1.389 0.0105 +1H8 C25 N21 DOUBLE n 1.322 0.0200 1.322 0.0200 +1H8 C25 N26 SINGLE n 1.322 0.0152 1.322 0.0152 +1H8 C14 C16 SINGLE y 1.391 0.0100 1.391 0.0100 +1H8 C16 N9 SINGLE n 1.417 0.0100 1.417 0.0100 +1H8 C7 O8 DOUBLE n 1.224 0.0100 1.224 0.0100 +1H8 C7 N9 SINGLE n 1.350 0.0115 1.350 0.0115 +1H8 C4 C7 SINGLE n 1.503 0.0100 1.503 0.0100 +1H8 C4 C5 DOUBLE y 1.385 0.0100 1.385 0.0100 +1H8 N3 C4 SINGLE y 1.338 0.0100 1.338 0.0100 +1H8 C5 C6 SINGLE y 1.377 0.0100 1.377 0.0100 +1H8 C2 N3 DOUBLE y 1.330 0.0100 1.330 0.0100 +1H8 C1 C6 DOUBLE y 1.390 0.0100 1.390 0.0100 +1H8 C1 C2 SINGLE y 1.399 0.0107 1.399 0.0107 +1H8 C1 C10 SINGLE n 1.438 0.0100 1.438 0.0100 +1H8 C10 N11 TRIPLE n 1.143 0.0104 1.143 0.0104 +1H8 C2 H1 SINGLE n 1.085 0.0150 0.944 0.0108 +1H8 C5 H2 SINGLE n 1.085 0.0150 0.933 0.0200 +1H8 C6 H3 SINGLE n 1.085 0.0150 0.943 0.0163 +1H8 C14 H4 SINGLE n 1.085 0.0150 0.936 0.0100 +1H8 C15 H5 SINGLE n 1.085 0.0150 0.938 0.0142 +1H8 C17 H6 SINGLE n 1.085 0.0150 0.940 0.0138 +1H8 C23 H7 SINGLE n 1.092 0.0100 0.986 0.0150 +1H8 C23 H8 SINGLE n 1.092 0.0100 0.986 0.0150 +1H8 N9 H9 SINGLE n 1.013 0.0120 0.873 0.0200 +1H8 C20 H10 SINGLE n 1.092 0.0100 0.970 0.0148 +1H8 C20 H11 SINGLE n 1.092 0.0100 0.970 0.0148 +1H8 C20 H12 SINGLE n 1.092 0.0100 0.970 0.0148 +1H8 C22 H13 SINGLE n 1.092 0.0100 0.990 0.0100 +1H8 C22 H14 SINGLE n 1.092 0.0100 0.990 0.0100 +1H8 N26 H15 SINGLE n 1.013 0.0120 0.875 0.0200 +1H8 N26 H16 SINGLE n 1.013 0.0120 0.875 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -124,79 +172,80 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1H8 C6 C1 C2 117.629 1.50 -1H8 C6 C1 C10 122.884 1.50 -1H8 C2 C1 C10 119.486 3.00 -1H8 N3 C2 C1 123.009 1.50 -1H8 N3 C2 H1 118.421 1.50 -1H8 C1 C2 H1 118.570 1.50 -1H8 C4 N3 C2 117.532 1.50 -1H8 C7 C4 C5 119.732 1.50 -1H8 C7 C4 N3 117.075 1.50 -1H8 C5 C4 N3 123.193 1.50 -1H8 C4 C5 C6 118.884 1.50 -1H8 C4 C5 H2 120.720 1.50 -1H8 C6 C5 H2 120.395 1.50 -1H8 C5 C6 C1 119.753 1.50 -1H8 C5 C6 H3 120.178 1.50 -1H8 C1 C6 H3 120.069 1.50 -1H8 C1 C10 N11 177.968 1.50 -1H8 C12 C14 C16 119.303 1.50 -1H8 C12 C14 H4 120.063 1.50 -1H8 C16 C14 H4 120.634 1.50 -1H8 C13 C15 C17 118.676 1.50 -1H8 C13 C15 H5 120.520 1.50 -1H8 C17 C15 H5 120.804 1.50 -1H8 C17 C16 C14 120.147 2.01 -1H8 C17 C16 N9 119.774 2.93 -1H8 C14 C16 N9 120.080 3.00 -1H8 C15 C17 C16 120.192 1.50 -1H8 C15 C17 H6 119.874 1.50 -1H8 C16 C17 H6 119.935 1.50 -1H8 C22 C19 C20 111.163 2.25 -1H8 C22 C19 C12 112.164 2.36 -1H8 C22 C19 N21 112.961 3.00 -1H8 C20 C19 C12 109.817 1.60 -1H8 C20 C19 N21 106.943 1.50 -1H8 C12 C19 N21 110.460 2.74 -1H8 C22 C23 O24 111.066 1.50 -1H8 C22 C23 H7 109.621 1.50 -1H8 C22 C23 H8 109.621 1.50 -1H8 O24 C23 H7 108.759 1.50 -1H8 O24 C23 H8 108.759 1.50 -1H8 H7 C23 H8 108.090 1.50 -1H8 O24 C25 N21 127.326 2.43 -1H8 O24 C25 N26 112.583 1.72 -1H8 N21 C25 N26 120.092 1.93 -1H8 O8 C7 N9 125.177 1.50 -1H8 O8 C7 C4 121.024 1.50 -1H8 N9 C7 C4 113.799 1.50 -1H8 C16 N9 C7 128.122 1.50 -1H8 C16 N9 H9 116.320 1.66 -1H8 C7 N9 H9 115.558 1.81 -1H8 C13 C12 C19 120.542 1.50 -1H8 C13 C12 C14 118.915 1.66 -1H8 C19 C12 C14 120.542 1.50 -1H8 F18 C13 C15 117.947 1.50 -1H8 F18 C13 C12 119.285 1.50 -1H8 C15 C13 C12 122.768 1.50 -1H8 C19 C20 H10 109.404 1.50 -1H8 C19 C20 H11 109.404 1.50 -1H8 C19 C20 H12 109.404 1.50 -1H8 H10 C20 H11 109.460 1.50 -1H8 H10 C20 H12 109.460 1.50 -1H8 H11 C20 H12 109.460 1.50 -1H8 C19 N21 C25 118.328 2.71 -1H8 C23 C22 C19 111.124 1.57 -1H8 C23 C22 H13 109.927 1.50 -1H8 C23 C22 H14 109.927 1.50 -1H8 C19 C22 H13 109.791 1.50 -1H8 C19 C22 H14 109.791 1.50 -1H8 H13 C22 H14 108.019 1.50 -1H8 C23 O24 C25 119.296 2.75 -1H8 C25 N26 H15 119.889 1.50 -1H8 C25 N26 H16 119.889 1.50 -1H8 H15 N26 H16 120.221 2.14 +1H8 C6 C1 C2 118.749 1.50 +1H8 C6 C1 C10 121.287 1.50 +1H8 C2 C1 C10 119.964 1.50 +1H8 N3 C2 C1 122.636 1.50 +1H8 N3 C2 H1 118.344 1.50 +1H8 C1 C2 H1 119.020 1.50 +1H8 C4 N3 C2 116.859 1.50 +1H8 C7 C4 C5 119.691 1.50 +1H8 C7 C4 N3 117.154 1.50 +1H8 C5 C4 N3 123.154 1.50 +1H8 C4 C5 C6 118.775 1.50 +1H8 C4 C5 H2 120.715 1.50 +1H8 C6 C5 H2 120.510 1.50 +1H8 C5 C6 C1 119.826 1.50 +1H8 C5 C6 H3 119.812 1.50 +1H8 C1 C6 H3 120.362 1.50 +1H8 C1 C10 N11 180.000 3.00 +1H8 C12 C14 C16 119.270 1.50 +1H8 C12 C14 H4 120.302 1.50 +1H8 C16 C14 H4 120.428 1.50 +1H8 C13 C15 C17 118.684 1.50 +1H8 C13 C15 H5 120.422 1.50 +1H8 C17 C15 H5 120.895 1.50 +1H8 C17 C16 C14 119.954 3.00 +1H8 C17 C16 N9 119.864 3.00 +1H8 C14 C16 N9 120.182 3.00 +1H8 C15 C17 C16 120.204 1.50 +1H8 C15 C17 H6 119.905 1.50 +1H8 C16 C17 H6 119.887 1.50 +1H8 C22 C19 C20 110.770 3.00 +1H8 C22 C19 C12 111.609 1.50 +1H8 C22 C19 N21 110.218 1.70 +1H8 C20 C19 C12 109.446 2.20 +1H8 C20 C19 N21 107.075 1.50 +1H8 C12 C19 N21 110.412 1.74 +1H8 C22 C23 O24 111.232 1.55 +1H8 C22 C23 H7 109.523 1.50 +1H8 C22 C23 H8 109.523 1.50 +1H8 O24 C23 H7 108.853 1.79 +1H8 O24 C23 H8 108.853 1.79 +1H8 H7 C23 H8 108.107 1.50 +1H8 O24 C25 N21 127.450 3.00 +1H8 O24 C25 N26 112.331 2.83 +1H8 N21 C25 N26 120.220 3.00 +1H8 O8 C7 N9 125.063 1.50 +1H8 O8 C7 C4 120.979 1.50 +1H8 N9 C7 C4 113.958 1.50 +1H8 C16 N9 C7 127.949 1.50 +1H8 C16 N9 H9 116.376 3.00 +1H8 C7 N9 H9 115.675 3.00 +1H8 C13 C12 C19 120.374 1.50 +1H8 C13 C12 C14 118.942 2.58 +1H8 C19 C12 C14 120.685 1.52 +1H8 F18 C13 C15 117.967 1.50 +1H8 F18 C13 C12 119.082 1.50 +1H8 C15 C13 C12 122.951 1.50 +1H8 C19 C20 H10 109.462 1.50 +1H8 C19 C20 H11 109.462 1.50 +1H8 C19 C20 H12 109.462 1.50 +1H8 H10 C20 H11 109.419 1.50 +1H8 H10 C20 H12 109.419 1.50 +1H8 H11 C20 H12 109.419 1.50 +1H8 C19 N21 C25 118.677 3.00 +1H8 C23 C22 C19 109.097 1.50 +1H8 C23 C22 H13 109.957 1.50 +1H8 C23 C22 H14 109.957 1.50 +1H8 C19 C22 H13 109.441 1.50 +1H8 C19 C22 H14 109.441 1.50 +1H8 H13 C22 H14 108.371 1.50 +1H8 C23 O24 C25 119.134 3.00 +1H8 C25 N26 H15 119.882 2.84 +1H8 C25 N26 H16 119.882 2.84 +1H8 H15 N26 H16 120.237 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -207,31 +256,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1H8 const_43 C10 C1 C2 N3 180.000 10.0 2 -1H8 const_23 C10 C1 C6 C5 180.000 10.0 2 -1H8 other_tor_1 N11 C10 C1 C6 90.000 10.0 1 -1H8 sp2_sp3_2 C13 C12 C19 C20 -90.000 10.0 6 -1H8 sp3_sp3_22 C22 C19 C20 H10 180.000 10.0 3 -1H8 sp2_sp3_8 C25 N21 C19 C20 120.000 10.0 6 -1H8 sp3_sp3_4 C20 C19 C22 C23 -60.000 10.0 3 -1H8 sp3_sp3_10 C19 C22 C23 O24 -60.000 10.0 3 -1H8 sp3_sp3_19 C22 C23 O24 C25 60.000 10.0 3 -1H8 sp2_sp2_4 N26 C25 N21 C19 180.000 5.0 2 -1H8 sp2_sp2_2 N26 C25 O24 C23 180.000 5.0 2 -1H8 sp2_sp2_5 O24 C25 N26 H15 180.000 5.0 2 -1H8 sp2_sp2_15 O8 C7 N9 C16 0.000 5.0 2 -1H8 const_sp2_sp2_8 C19 C12 C13 F18 0.000 5.0 2 -1H8 const_35 C1 C2 N3 C4 0.000 10.0 2 -1H8 const_34 C7 C4 N3 C2 180.000 10.0 2 -1H8 sp2_sp2_18 C5 C4 C7 O8 0.000 5.0 2 -1H8 const_31 C7 C4 C5 C6 180.000 10.0 2 -1H8 const_25 C4 C5 C6 C1 0.000 10.0 2 -1H8 const_sp2_sp2_1 C13 C12 C14 C16 0.000 5.0 2 -1H8 const_38 C12 C14 C16 N9 180.000 10.0 2 -1H8 const_13 C13 C15 C17 C16 0.000 10.0 2 -1H8 const_11 F18 C13 C15 C17 180.000 10.0 2 -1H8 const_19 N9 C16 C17 C15 180.000 10.0 2 -1H8 sp2_sp2_9 C17 C16 N9 C7 180.000 5.0 2 +1H8 const_0 C10 C1 C2 N3 180.000 0.0 1 +1H8 const_1 C10 C1 C6 C5 180.000 0.0 1 +1H8 sp2_sp3_1 C13 C12 C19 C20 -90.000 20.0 6 +1H8 sp3_sp3_1 C22 C19 C20 H10 180.000 10.0 3 +1H8 sp2_sp3_2 C25 N21 C19 C20 120.000 20.0 6 +1H8 sp3_sp3_2 C20 C19 C22 C23 -60.000 10.0 3 +1H8 sp3_sp3_3 C19 C22 C23 O24 -60.000 10.0 3 +1H8 sp2_sp3_3 C22 C23 O24 C25 60.000 20.0 3 +1H8 sp2_sp2_1 N26 C25 N21 C19 180.000 5.0 1 +1H8 sp2_sp2_2 N26 C25 O24 C23 180.000 5.0 1 +1H8 sp2_sp2_3 O24 C25 N26 H15 180.000 5.0 2 +1H8 sp2_sp2_4 O8 C7 N9 C16 0.000 5.0 2 +1H8 const_2 C19 C12 C13 F18 0.000 0.0 1 +1H8 const_3 C1 C2 N3 C4 0.000 0.0 1 +1H8 const_4 C7 C4 N3 C2 180.000 0.0 1 +1H8 sp2_sp2_5 C5 C4 C7 O8 0.000 5.0 2 +1H8 const_5 C7 C4 C5 C6 180.000 0.0 1 +1H8 const_6 C4 C5 C6 C1 0.000 0.0 1 +1H8 const_7 C13 C12 C14 C16 0.000 0.0 1 +1H8 const_8 C12 C14 C16 N9 180.000 0.0 1 +1H8 const_9 C13 C15 C17 C16 0.000 0.0 1 +1H8 const_10 F18 C13 C15 C17 180.000 0.0 1 +1H8 const_11 N9 C16 C17 C15 180.000 0.0 1 +1H8 sp2_sp2_6 C17 C16 N9 C7 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -240,70 +289,97 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1H8 chir_1 C19 N21 C12 C22 positive +1H8 chir_1 C19 N21 C12 C22 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1H8 plan-1 C1 0.020 -1H8 plan-1 C10 0.020 -1H8 plan-1 C2 0.020 -1H8 plan-1 C4 0.020 -1H8 plan-1 C5 0.020 -1H8 plan-1 C6 0.020 -1H8 plan-1 C7 0.020 -1H8 plan-1 H1 0.020 -1H8 plan-1 H2 0.020 -1H8 plan-1 H3 0.020 -1H8 plan-1 N3 0.020 -1H8 plan-2 C12 0.020 -1H8 plan-2 C13 0.020 -1H8 plan-2 C14 0.020 -1H8 plan-2 C15 0.020 -1H8 plan-2 C16 0.020 -1H8 plan-2 C17 0.020 -1H8 plan-2 C19 0.020 -1H8 plan-2 F18 0.020 -1H8 plan-2 H4 0.020 -1H8 plan-2 H5 0.020 -1H8 plan-2 H6 0.020 -1H8 plan-2 N9 0.020 -1H8 plan-3 C25 0.020 -1H8 plan-3 N21 0.020 -1H8 plan-3 N26 0.020 -1H8 plan-3 O24 0.020 -1H8 plan-4 C4 0.020 -1H8 plan-4 C7 0.020 -1H8 plan-4 N9 0.020 -1H8 plan-4 O8 0.020 -1H8 plan-5 C16 0.020 -1H8 plan-5 C7 0.020 -1H8 plan-5 H9 0.020 -1H8 plan-5 N9 0.020 -1H8 plan-6 C25 0.020 -1H8 plan-6 H15 0.020 -1H8 plan-6 H16 0.020 -1H8 plan-6 N26 0.020 +1H8 plan-1 C1 0.020 +1H8 plan-1 C10 0.020 +1H8 plan-1 C2 0.020 +1H8 plan-1 C4 0.020 +1H8 plan-1 C5 0.020 +1H8 plan-1 C6 0.020 +1H8 plan-1 C7 0.020 +1H8 plan-1 H1 0.020 +1H8 plan-1 H2 0.020 +1H8 plan-1 H3 0.020 +1H8 plan-1 N3 0.020 +1H8 plan-2 C12 0.020 +1H8 plan-2 C13 0.020 +1H8 plan-2 C14 0.020 +1H8 plan-2 C15 0.020 +1H8 plan-2 C16 0.020 +1H8 plan-2 C17 0.020 +1H8 plan-2 C19 0.020 +1H8 plan-2 F18 0.020 +1H8 plan-2 H4 0.020 +1H8 plan-2 H5 0.020 +1H8 plan-2 H6 0.020 +1H8 plan-2 N9 0.020 +1H8 plan-3 C25 0.020 +1H8 plan-3 N21 0.020 +1H8 plan-3 N26 0.020 +1H8 plan-3 O24 0.020 +1H8 plan-4 C4 0.020 +1H8 plan-4 C7 0.020 +1H8 plan-4 N9 0.020 +1H8 plan-4 O8 0.020 +1H8 plan-5 C16 0.020 +1H8 plan-5 C7 0.020 +1H8 plan-5 H9 0.020 +1H8 plan-5 N9 0.020 +1H8 plan-6 C25 0.020 +1H8 plan-6 H15 0.020 +1H8 plan-6 H16 0.020 +1H8 plan-6 N26 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1H8 ring-1 C1 YES +1H8 ring-1 C2 YES +1H8 ring-1 N3 YES +1H8 ring-1 C4 YES +1H8 ring-1 C5 YES +1H8 ring-1 C6 YES +1H8 ring-2 C14 YES +1H8 ring-2 C15 YES +1H8 ring-2 C16 YES +1H8 ring-2 C17 YES +1H8 ring-2 C12 YES +1H8 ring-2 C13 YES +1H8 ring-3 C19 NO +1H8 ring-3 C23 NO +1H8 ring-3 C25 NO +1H8 ring-3 N21 NO +1H8 ring-3 C22 NO +1H8 ring-3 O24 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1H8 SMILES ACDLabs 12.01 N#Cc1ccc(nc1)C(=O)Nc2cc(c(F)cc2)C3(N=C(OCC3)N)C -1H8 InChI InChI 1.03 InChI=1S/C18H16FN5O2/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-5,8,10H,6-7H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1 -1H8 InChIKey InChI 1.03 ZTXUJRWOHXVUAT-SFHVURJKSA-N -1H8 SMILES_CANONICAL CACTVS 3.370 C[C@]1(CCOC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F -1H8 SMILES CACTVS 3.370 C[C]1(CCOC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F -1H8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C[C@]1(CCOC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N -1H8 SMILES "OpenEye OEToolkits" 1.7.6 CC1(CCOC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N +1H8 SMILES ACDLabs 12.01 "N#Cc1ccc(nc1)C(=O)Nc2cc(c(F)cc2)C3(N=C(OCC3)N)C" +1H8 InChI InChI 1.03 "InChI=1S/C18H16FN5O2/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-5,8,10H,6-7H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1" +1H8 InChIKey InChI 1.03 ZTXUJRWOHXVUAT-SFHVURJKSA-N +1H8 SMILES_CANONICAL CACTVS 3.370 "C[C@]1(CCOC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F" +1H8 SMILES CACTVS 3.370 "C[C]1(CCOC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F" +1H8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@]1(CCOC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N" +1H8 SMILES "OpenEye OEToolkits" 1.7.6 "CC1(CCOC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1H8 acedrg 243 "dictionary generator" -1H8 acedrg_database 11 "data source" -1H8 rdkit 2017.03.2 "Chemoinformatics tool" -1H8 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1H8 acedrg 326 "dictionary generator" +1H8 acedrg_database 12 "data source" +1H8 rdkit 2023.03.3 "Chemoinformatics tool" +1H8 servalcat 0.4.120 'optimization tool' diff --git a/1/1HG.cif b/1/1HG.cif index 2b80719a1..5277820aa 100644 --- a/1/1HG.cif +++ b/1/1HG.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,121 +7,173 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1HG 1HG N-{3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide NON-POLYMER 45 31 . -# +1HG 1HG "N-{3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide" NON-POLYMER 45 31 . + data_comp_1HG -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1HG C1 C CH1 0 -15.873 -41.451 -9.889 -1HG C2 C CH1 0 -16.161 -39.978 -10.162 -1HG O3 O O2 0 -14.880 -41.604 -8.823 -1HG C4 C CR6 0 -14.803 -40.641 -7.873 -1HG N5 N NRD6 0 -15.521 -39.496 -7.848 -1HG C6 C CT 0 -16.553 -39.232 -8.876 -1HG C7 C CR6 0 -17.963 -39.617 -8.384 -1HG C8 C CR16 0 -18.146 -40.240 -7.144 -1HG C9 C CR6 0 -19.425 -40.578 -6.711 -1HG C10 C CR16 0 -20.535 -40.301 -7.499 -1HG C11 C CR16 0 -20.375 -39.682 -8.729 -1HG C12 C CR6 0 -19.105 -39.351 -9.147 -1HG F13 F F 0 -19.008 -38.749 -10.356 -1HG N14 N NH2 0 -13.905 -40.902 -6.928 -1HG C15 C CH3 0 -16.493 -37.715 -9.107 -1HG N16 N NH1 0 -19.603 -41.210 -5.454 -1HG C17 C C 0 -20.198 -42.401 -5.191 -1HG C18 C CR6 0 -20.548 -42.626 -3.741 -1HG O19 O O 0 -20.439 -43.259 -6.038 -1HG N20 N NRD6 0 -19.888 -41.894 -2.828 -1HG C21 C CR16 0 -20.180 -42.078 -1.528 -1HG C22 C CR6 0 -21.132 -42.999 -1.079 -1HG C23 C CR16 0 -21.805 -43.755 -2.050 -1HG C24 C CR16 0 -21.510 -43.567 -3.393 -1HG C25 C CSP 0 -21.383 -43.135 0.332 -1HG N26 N NSP 0 -21.567 -43.282 1.457 -1HG C27 C CT 0 -15.324 -42.208 -11.081 -1HG F28 F F 0 -14.115 -41.770 -11.439 -1HG F29 F F 0 -15.203 -43.514 -10.832 -1HG F30 F F 0 -16.109 -42.092 -12.154 -1HG F31 F F 0 -15.031 -39.385 -10.695 -1HG H1 H H 0 -16.712 -41.894 -9.597 -1HG H2 H H 0 -16.879 -39.913 -10.821 -1HG H3 H H 0 -17.412 -40.434 -6.602 -1HG H4 H H 0 -21.394 -40.532 -7.199 -1HG H5 H H 0 -21.120 -39.490 -9.270 -1HG H6 H H 0 -13.785 -40.335 -6.271 -1HG H7 H H 0 -13.432 -41.639 -6.962 -1HG H8 H H 0 -17.036 -37.263 -8.444 -1HG H9 H H 0 -16.825 -37.506 -9.992 -1HG H10 H H 0 -15.577 -37.409 -9.032 -1HG H11 H H 0 -19.281 -40.780 -4.760 -1HG H12 H H 0 -19.716 -41.560 -0.887 -1HG H13 H H 0 -22.455 -44.387 -1.791 -1HG H14 H H 0 -21.955 -44.069 -4.050 +1HG C1 C1 C CH1 0 -1.490 2.984 0.794 +1HG C2 C2 C CH1 0 -0.470 2.883 -0.357 +1HG O3 O3 O O 0 -2.742 3.563 0.300 +1HG C4 C4 C CR6 0 -3.080 3.389 -0.982 +1HG N5 N5 N N20 0 -2.332 2.755 -1.904 +1HG C6 C6 C CT 0 -1.071 2.096 -1.540 +1HG C7 C7 C CR6 0 -1.307 0.572 -1.316 +1HG C8 C8 C CR16 0 -0.395 -0.221 -0.613 +1HG C9 C9 C CR6 0 -0.634 -1.578 -0.395 +1HG C10 C10 C CR16 0 -1.742 -2.180 -0.978 +1HG C11 C11 C CR16 0 -2.656 -1.425 -1.681 +1HG C12 C12 C CR6 0 -2.419 -0.079 -1.849 +1HG F13 F13 F F 0 -3.332 0.620 -2.560 +1HG N14 N14 N NH2 0 -4.238 3.946 -1.310 +1HG C15 C15 C CH3 0 -0.191 2.194 -2.797 +1HG N16 N16 N NH1 0 0.302 -2.389 0.310 +1HG C17 C17 C C 0 1.192 -2.038 1.278 +1HG C18 C18 C CR6 0 2.355 -2.986 1.454 +1HG O19 O19 O O 0 1.133 -1.001 1.930 +1HG N20 N20 N N20 0 2.346 -4.113 0.727 +1HG C21 C21 C CR16 0 3.366 -4.957 0.869 +1HG C22 C22 C CR6 0 4.436 -4.715 1.736 +1HG C23 C23 C CR16 0 4.429 -3.542 2.477 +1HG C24 C24 C CR16 0 3.378 -2.666 2.337 +1HG C25 C25 C CSP 0 5.510 -5.665 1.845 +1HG N26 N26 N NSP 0 6.365 -6.419 1.932 +1HG C27 C27 C CT 0 -1.045 3.833 1.977 +1HG F28 F28 F F 0 -0.752 5.087 1.625 +1HG F29 F29 F F 0 -1.996 3.910 2.911 +1HG F30 F30 F F 0 0.038 3.333 2.576 +1HG F31 F31 F F 0 -0.125 4.162 -0.744 +1HG H1 H1 H H 0 -1.689 2.075 1.132 +1HG H2 H2 H H 0 0.341 2.436 -0.038 +1HG H3 H3 H H 0 0.368 0.171 -0.244 +1HG H4 H4 H H 0 -1.899 -3.097 -0.843 +1HG H5 H5 H H 0 -3.423 -1.820 -2.051 +1HG H6 H6 H H 0 -4.538 3.880 -2.130 +1HG H7 H7 H H 0 -4.706 4.384 -0.712 +1HG H8 H8 H H 0 -0.592 1.676 -3.513 +1HG H9 H9 H H 0 0.694 1.844 -2.606 +1HG H10 H10 H H 0 -0.117 3.120 -3.080 +1HG H11 H11 H H 0 0.308 -3.238 0.092 +1HG H12 H12 H H 0 3.362 -5.752 0.360 +1HG H13 H13 H H 0 5.133 -3.345 3.072 +1HG H14 H14 H H 0 3.359 -1.874 2.827 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1HG C1 C[6](C[6]C[6]FH)(O[6]C[6])(CF3)(H){1|C<3>,1|C<4>,1|N<2>,1|N<3>} +1HG C2 C[6](C[6]C[6a]N[6]C)(C[6]O[6]CH)(F)(H){3|C<3>} +1HG O3 O[6](C[6]C[6]CH)(C[6]N[6]N){1|C<4>,1|F<1>,1|H<1>} +1HG C4 C[6](N[6]C[6])(O[6]C[6])(NHH){1|C<3>,1|H<1>,3|C<4>} +1HG N5 N[6](C[6]C[6a]C[6]C)(C[6]O[6]N){1|C<4>,1|F<1>,1|H<1>,2|C<3>} +1HG C6 C[6](C[6a]C[6a]2)(C[6]C[6]FH)(N[6]C[6])(CH3){1|C<4>,1|F<1>,1|N<3>,1|O<2>,2|C<3>,2|H<1>} +1HG C7 C[6a](C[6]C[6]N[6]C)(C[6a]C[6a]F)(C[6a]C[6a]H){1|C<4>,1|F<1>,1|N<3>,2|C<3>,2|H<1>} +1HG C8 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>,1|N<2>,2|C<4>} +1HG C9 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|C<4>,1|H<1>} +1HG C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +1HG C11 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +1HG C12 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(F){1|C<3>,1|N<2>,2|C<4>,2|H<1>} +1HG F13 F(C[6a]C[6a]2) +1HG N14 N(C[6]N[6]O[6])(H)2 +1HG C15 C(C[6]C[6a]C[6]N[6])(H)3 +1HG N16 N(C[6a]C[6a]2)(CC[6a]O)(H) +1HG C17 C(C[6a]C[6a]N[6a])(NC[6a]H)(O) +1HG C18 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNO){1|C<3>,2|H<1>} +1HG O19 O(CC[6a]N) +1HG N20 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +1HG C21 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +1HG C22 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN){1|C<3>,1|H<1>} +1HG C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +1HG C24 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<2>,1|C<3>} +1HG C25 C(C[6a]C[6a]2)(N) +1HG N26 N(CC[6a]) +1HG C27 C(C[6]C[6]O[6]H)(F)3 +1HG F28 F(CC[6]FF) +1HG F29 F(CC[6]FF) +1HG F30 F(CC[6]FF) +1HG F31 F(C[6]C[6]2H) +1HG H1 H(C[6]C[6]O[6]C) +1HG H2 H(C[6]C[6]2F) +1HG H3 H(C[6a]C[6a]2) +1HG H4 H(C[6a]C[6a]2) +1HG H5 H(C[6a]C[6a]2) +1HG H6 H(NC[6]H) +1HG H7 H(NC[6]H) +1HG H8 H(CC[6]HH) +1HG H9 H(CC[6]HH) +1HG H10 H(CC[6]HH) +1HG H11 H(NC[6a]C) +1HG H12 H(C[6a]C[6a]N[6a]) +1HG H13 H(C[6a]C[6a]2) +1HG H14 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1HG C27 F30 SINGLE n 1.335 0.0100 1.335 0.0100 -1HG C27 F28 SINGLE n 1.335 0.0100 1.335 0.0100 -1HG C12 F13 SINGLE n 1.351 0.0200 1.351 0.0200 -1HG C2 F31 SINGLE n 1.376 0.0200 1.376 0.0200 -1HG C27 F29 SINGLE n 1.335 0.0100 1.335 0.0100 -1HG C1 C27 SINGLE n 1.513 0.0115 1.513 0.0115 -1HG C1 C2 SINGLE n 1.518 0.0123 1.518 0.0123 -1HG C2 C6 SINGLE n 1.529 0.0100 1.529 0.0100 -1HG C6 C15 SINGLE n 1.531 0.0100 1.531 0.0100 -1HG C11 C12 DOUBLE y 1.374 0.0100 1.374 0.0100 -1HG C7 C12 SINGLE y 1.388 0.0100 1.388 0.0100 -1HG C1 O3 SINGLE n 1.461 0.0128 1.461 0.0128 -1HG C10 C11 SINGLE y 1.385 0.0100 1.385 0.0100 -1HG C6 C7 SINGLE n 1.529 0.0100 1.529 0.0100 -1HG N5 C6 SINGLE n 1.466 0.0158 1.466 0.0158 -1HG C7 C8 DOUBLE y 1.388 0.0100 1.388 0.0100 -1HG O3 C4 SINGLE n 1.348 0.0194 1.348 0.0194 -1HG C9 C10 DOUBLE y 1.388 0.0100 1.388 0.0100 -1HG C4 N5 DOUBLE n 1.340 0.0200 1.340 0.0200 -1HG C4 N14 SINGLE n 1.323 0.0200 1.323 0.0200 -1HG C8 C9 SINGLE y 1.388 0.0100 1.388 0.0100 -1HG C9 N16 SINGLE n 1.417 0.0100 1.417 0.0100 -1HG C17 O19 DOUBLE n 1.228 0.0106 1.228 0.0106 -1HG N16 C17 SINGLE n 1.352 0.0123 1.352 0.0123 -1HG C17 C18 SINGLE n 1.503 0.0100 1.503 0.0100 -1HG C18 C24 SINGLE y 1.385 0.0100 1.385 0.0100 -1HG C18 N20 DOUBLE y 1.338 0.0100 1.338 0.0100 -1HG C23 C24 DOUBLE y 1.383 0.0120 1.383 0.0120 -1HG N20 C21 SINGLE y 1.338 0.0130 1.338 0.0130 -1HG C22 C23 SINGLE y 1.399 0.0124 1.399 0.0124 -1HG C21 C22 DOUBLE y 1.395 0.0100 1.395 0.0100 -1HG C22 C25 SINGLE n 1.440 0.0102 1.440 0.0102 -1HG C25 N26 TRIPLE n 1.149 0.0200 1.149 0.0200 -1HG C1 H1 SINGLE n 1.089 0.0100 0.993 0.0200 -1HG C2 H2 SINGLE n 1.089 0.0100 0.980 0.0154 -1HG C8 H3 SINGLE n 1.082 0.0130 0.934 0.0100 -1HG C10 H4 SINGLE n 1.082 0.0130 0.939 0.0128 -1HG C11 H5 SINGLE n 1.082 0.0130 0.941 0.0167 -1HG N14 H6 SINGLE n 1.016 0.0100 0.875 0.0200 -1HG N14 H7 SINGLE n 1.016 0.0100 0.875 0.0200 -1HG C15 H8 SINGLE n 1.089 0.0100 0.968 0.0100 -1HG C15 H9 SINGLE n 1.089 0.0100 0.968 0.0100 -1HG C15 H10 SINGLE n 1.089 0.0100 0.968 0.0100 -1HG N16 H11 SINGLE n 1.016 0.0100 0.876 0.0200 -1HG C21 H12 SINGLE n 1.082 0.0130 0.945 0.0109 -1HG C23 H13 SINGLE n 1.082 0.0130 0.943 0.0178 -1HG C24 H14 SINGLE n 1.082 0.0130 0.939 0.0148 +1HG C27 F30 SINGLE n 1.335 0.0101 1.335 0.0101 +1HG C27 F28 SINGLE n 1.335 0.0101 1.335 0.0101 +1HG C12 F13 SINGLE n 1.353 0.0200 1.353 0.0200 +1HG C2 F31 SINGLE n 1.371 0.0200 1.371 0.0200 +1HG C27 F29 SINGLE n 1.335 0.0101 1.335 0.0101 +1HG C1 C27 SINGLE n 1.517 0.0118 1.517 0.0118 +1HG C1 C2 SINGLE n 1.534 0.0100 1.534 0.0100 +1HG C2 C6 SINGLE n 1.526 0.0100 1.526 0.0100 +1HG C6 C15 SINGLE n 1.530 0.0109 1.530 0.0109 +1HG C11 C12 DOUBLE y 1.377 0.0100 1.377 0.0100 +1HG C7 C12 SINGLE y 1.389 0.0100 1.389 0.0100 +1HG C1 O3 SINGLE n 1.458 0.0117 1.458 0.0117 +1HG C10 C11 SINGLE y 1.381 0.0107 1.381 0.0107 +1HG C6 C7 SINGLE n 1.536 0.0111 1.536 0.0111 +1HG N5 C6 SINGLE n 1.461 0.0100 1.461 0.0100 +1HG C7 C8 DOUBLE y 1.391 0.0100 1.391 0.0100 +1HG O3 C4 SINGLE n 1.316 0.0200 1.316 0.0200 +1HG C9 C10 DOUBLE y 1.389 0.0105 1.389 0.0105 +1HG C4 N5 DOUBLE n 1.322 0.0200 1.322 0.0200 +1HG C4 N14 SINGLE n 1.322 0.0152 1.322 0.0152 +1HG C8 C9 SINGLE y 1.391 0.0100 1.391 0.0100 +1HG C9 N16 SINGLE n 1.417 0.0100 1.417 0.0100 +1HG C17 O19 DOUBLE n 1.224 0.0100 1.224 0.0100 +1HG N16 C17 SINGLE n 1.350 0.0115 1.350 0.0115 +1HG C17 C18 SINGLE n 1.503 0.0100 1.503 0.0100 +1HG C18 C24 SINGLE y 1.385 0.0100 1.385 0.0100 +1HG C18 N20 DOUBLE y 1.338 0.0100 1.338 0.0100 +1HG C23 C24 DOUBLE y 1.377 0.0100 1.377 0.0100 +1HG N20 C21 SINGLE y 1.330 0.0100 1.330 0.0100 +1HG C22 C23 SINGLE y 1.390 0.0100 1.390 0.0100 +1HG C21 C22 DOUBLE y 1.399 0.0107 1.399 0.0107 +1HG C22 C25 SINGLE n 1.438 0.0100 1.438 0.0100 +1HG C25 N26 TRIPLE n 1.143 0.0104 1.143 0.0104 +1HG C1 H1 SINGLE n 1.092 0.0100 0.990 0.0156 +1HG C2 H2 SINGLE n 1.092 0.0100 0.981 0.0162 +1HG C8 H3 SINGLE n 1.085 0.0150 0.936 0.0100 +1HG C10 H4 SINGLE n 1.085 0.0150 0.940 0.0138 +1HG C11 H5 SINGLE n 1.085 0.0150 0.938 0.0142 +1HG N14 H6 SINGLE n 1.013 0.0120 0.875 0.0200 +1HG N14 H7 SINGLE n 1.013 0.0120 0.875 0.0200 +1HG C15 H8 SINGLE n 1.092 0.0100 0.970 0.0148 +1HG C15 H9 SINGLE n 1.092 0.0100 0.970 0.0148 +1HG C15 H10 SINGLE n 1.092 0.0100 0.970 0.0148 +1HG N16 H11 SINGLE n 1.013 0.0120 0.873 0.0200 +1HG C21 H12 SINGLE n 1.085 0.0150 0.944 0.0108 +1HG C23 H13 SINGLE n 1.085 0.0150 0.943 0.0163 +1HG C24 H14 SINGLE n 1.085 0.0150 0.933 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -130,85 +181,86 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1HG C27 C1 C2 113.422 1.50 -1HG C27 C1 O3 105.551 1.50 -1HG C27 C1 H1 108.295 1.50 -1HG C2 C1 O3 110.164 1.62 -1HG C2 C1 H1 108.585 1.50 -1HG O3 C1 H1 107.785 2.18 -1HG F31 C2 C1 109.203 1.50 -1HG F31 C2 C6 108.720 1.50 -1HG F31 C2 H2 108.822 1.50 -1HG C1 C2 C6 111.124 1.57 -1HG C1 C2 H2 109.351 1.50 -1HG C6 C2 H2 109.791 1.50 -1HG C1 O3 C4 119.296 2.75 -1HG O3 C4 N5 127.326 2.43 -1HG O3 C4 N14 112.583 1.72 -1HG N5 C4 N14 120.092 1.93 -1HG C6 N5 C4 118.328 2.71 -1HG C2 C6 C15 111.163 2.25 -1HG C2 C6 C7 112.164 2.36 -1HG C2 C6 N5 112.961 3.00 -1HG C15 C6 C7 109.817 1.60 -1HG C15 C6 N5 106.943 1.50 -1HG C7 C6 N5 110.460 2.74 -1HG C12 C7 C6 120.542 1.50 -1HG C12 C7 C8 118.915 1.66 -1HG C6 C7 C8 120.542 1.50 -1HG C7 C8 C9 119.303 1.50 -1HG C7 C8 H3 120.063 1.50 -1HG C9 C8 H3 120.634 1.50 -1HG C10 C9 C8 120.147 2.01 -1HG C10 C9 N16 119.774 2.93 -1HG C8 C9 N16 120.080 3.00 -1HG C11 C10 C9 120.192 1.50 -1HG C11 C10 H4 119.874 1.50 -1HG C9 C10 H4 119.935 1.50 -1HG C12 C11 C10 118.676 1.50 -1HG C12 C11 H5 120.520 1.50 -1HG C10 C11 H5 120.804 1.50 -1HG F13 C12 C11 117.947 1.50 -1HG F13 C12 C7 119.285 1.50 -1HG C11 C12 C7 122.768 1.50 -1HG C4 N14 H6 119.889 1.50 -1HG C4 N14 H7 119.889 1.50 -1HG H6 N14 H7 120.221 2.14 -1HG C6 C15 H8 109.404 1.50 -1HG C6 C15 H9 109.404 1.50 -1HG C6 C15 H10 109.404 1.50 -1HG H8 C15 H9 109.460 1.50 -1HG H8 C15 H10 109.460 1.50 -1HG H9 C15 H10 109.460 1.50 -1HG C9 N16 C17 128.122 1.50 -1HG C9 N16 H11 116.320 1.66 -1HG C17 N16 H11 115.558 1.81 -1HG O19 C17 N16 125.177 1.50 -1HG O19 C17 C18 121.024 1.50 -1HG N16 C17 C18 113.799 1.50 -1HG C17 C18 C24 119.732 1.50 -1HG C17 C18 N20 117.075 1.50 -1HG C24 C18 N20 123.193 1.50 -1HG C18 N20 C21 117.532 1.50 -1HG N20 C21 C22 123.009 1.50 -1HG N20 C21 H12 118.421 1.50 -1HG C22 C21 H12 118.570 1.50 -1HG C23 C22 C21 117.629 1.50 -1HG C23 C22 C25 122.884 1.50 -1HG C21 C22 C25 119.486 3.00 -1HG C24 C23 C22 119.753 1.50 -1HG C24 C23 H13 120.178 1.50 -1HG C22 C23 H13 120.069 1.50 -1HG C18 C24 C23 118.884 1.50 -1HG C18 C24 H14 120.720 1.50 -1HG C23 C24 H14 120.395 1.50 -1HG C22 C25 N26 177.968 1.50 -1HG F30 C27 F28 106.819 1.50 -1HG F30 C27 F29 106.819 1.50 -1HG F30 C27 C1 112.082 1.50 -1HG F28 C27 F29 106.819 1.50 -1HG F28 C27 C1 112.082 1.50 -1HG F29 C27 C1 112.082 1.50 +1HG C27 C1 C2 113.274 1.50 +1HG C27 C1 O3 105.536 2.18 +1HG C27 C1 H1 108.018 1.50 +1HG C2 C1 O3 110.401 1.85 +1HG C2 C1 H1 109.152 1.50 +1HG O3 C1 H1 108.291 3.00 +1HG F31 C2 C1 108.859 1.50 +1HG F31 C2 C6 108.803 2.44 +1HG F31 C2 H2 108.886 1.50 +1HG C1 C2 C6 111.120 2.93 +1HG C1 C2 H2 109.797 1.50 +1HG C6 C2 H2 109.491 1.50 +1HG C1 O3 C4 119.134 3.00 +1HG O3 C4 N5 127.450 3.00 +1HG O3 C4 N14 112.331 2.83 +1HG N5 C4 N14 120.220 3.00 +1HG C6 N5 C4 118.677 3.00 +1HG C2 C6 C15 110.770 3.00 +1HG C2 C6 C7 111.971 2.79 +1HG C2 C6 N5 110.218 1.70 +1HG C15 C6 C7 109.446 2.20 +1HG C15 C6 N5 107.075 1.50 +1HG C7 C6 N5 110.412 1.74 +1HG C12 C7 C6 120.374 1.50 +1HG C12 C7 C8 118.942 2.58 +1HG C6 C7 C8 120.685 1.52 +1HG C7 C8 C9 119.270 1.50 +1HG C7 C8 H3 120.302 1.50 +1HG C9 C8 H3 120.428 1.50 +1HG C10 C9 C8 119.954 3.00 +1HG C10 C9 N16 119.864 3.00 +1HG C8 C9 N16 120.182 3.00 +1HG C11 C10 C9 120.204 1.50 +1HG C11 C10 H4 119.905 1.50 +1HG C9 C10 H4 119.887 1.50 +1HG C12 C11 C10 118.684 1.50 +1HG C12 C11 H5 120.422 1.50 +1HG C10 C11 H5 120.895 1.50 +1HG F13 C12 C11 117.967 1.50 +1HG F13 C12 C7 119.082 1.50 +1HG C11 C12 C7 122.951 1.50 +1HG C4 N14 H6 119.882 2.84 +1HG C4 N14 H7 119.882 2.84 +1HG H6 N14 H7 120.237 3.00 +1HG C6 C15 H8 109.462 1.50 +1HG C6 C15 H9 109.462 1.50 +1HG C6 C15 H10 109.462 1.50 +1HG H8 C15 H9 109.419 1.50 +1HG H8 C15 H10 109.419 1.50 +1HG H9 C15 H10 109.419 1.50 +1HG C9 N16 C17 127.949 1.50 +1HG C9 N16 H11 116.376 3.00 +1HG C17 N16 H11 115.675 3.00 +1HG O19 C17 N16 125.063 1.50 +1HG O19 C17 C18 120.979 1.50 +1HG N16 C17 C18 113.958 1.50 +1HG C17 C18 C24 119.691 1.50 +1HG C17 C18 N20 117.154 1.50 +1HG C24 C18 N20 123.154 1.50 +1HG C18 N20 C21 116.859 1.50 +1HG N20 C21 C22 122.636 1.50 +1HG N20 C21 H12 118.344 1.50 +1HG C22 C21 H12 119.020 1.50 +1HG C23 C22 C21 118.749 1.50 +1HG C23 C22 C25 121.287 1.50 +1HG C21 C22 C25 119.964 1.50 +1HG C24 C23 C22 119.826 1.50 +1HG C24 C23 H13 119.812 1.50 +1HG C22 C23 H13 120.362 1.50 +1HG C18 C24 C23 118.775 1.50 +1HG C18 C24 H14 120.715 1.50 +1HG C23 C24 H14 120.510 1.50 +1HG C22 C25 N26 180.000 3.00 +1HG F30 C27 F28 106.932 1.50 +1HG F30 C27 F29 106.932 1.50 +1HG F30 C27 C1 112.099 1.58 +1HG F28 C27 F29 106.932 1.50 +1HG F28 C27 C1 112.099 1.58 +1HG F29 C27 C1 112.099 1.58 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -219,32 +271,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1HG sp3_sp3_5 C27 C1 C2 F31 60.000 10.0 3 -1HG sp3_sp3_38 C27 C1 O3 C4 180.000 10.0 3 -1HG sp3_sp3_19 C2 C1 C27 F30 180.000 10.0 3 -1HG const_sp2_sp2_6 C10 C11 C12 F13 180.000 5.0 2 -1HG sp2_sp2_15 O19 C17 N16 C9 0.000 5.0 2 -1HG sp2_sp2_19 O19 C17 C18 C24 0.000 5.0 2 -1HG const_44 C17 C18 N20 C21 180.000 10.0 2 -1HG const_23 C17 C18 C24 C23 180.000 10.0 2 -1HG const_37 C22 C21 N20 C18 0.000 10.0 2 -1HG sp3_sp3_14 F31 C2 C6 C15 -60.000 10.0 3 -1HG const_34 N20 C21 C22 C25 180.000 10.0 2 -1HG const_31 C25 C22 C23 C24 180.000 10.0 2 -1HG other_tor_1 N26 C25 C22 C23 90.000 10.0 1 -1HG const_25 C22 C23 C24 C18 0.000 10.0 2 -1HG sp2_sp2_4 N14 C4 O3 C1 180.000 5.0 2 -1HG sp2_sp2_5 O3 C4 N14 H6 180.000 5.0 2 -1HG sp2_sp2_2 N14 C4 N5 C6 180.000 5.0 2 -1HG sp2_sp3_2 C4 N5 C6 C15 120.000 10.0 6 -1HG sp3_sp3_28 H8 C15 C6 C2 180.000 10.0 3 -1HG sp2_sp3_5 C12 C7 C6 C15 -90.000 10.0 6 -1HG const_sp2_sp2_4 F13 C12 C7 C6 0.000 5.0 2 -1HG const_39 C12 C7 C8 C9 0.000 10.0 2 -1HG const_18 C7 C8 C9 N16 180.000 10.0 2 -1HG sp2_sp2_9 C10 C9 N16 C17 180.000 5.0 2 -1HG const_14 C11 C10 C9 N16 180.000 10.0 2 -1HG const_sp2_sp2_9 C9 C10 C11 C12 0.000 5.0 2 +1HG sp3_sp3_1 C27 C1 C2 F31 60.000 10.0 3 +1HG sp2_sp3_1 C27 C1 O3 C4 180.000 20.0 3 +1HG sp3_sp3_2 C2 C1 C27 F30 180.000 10.0 3 +1HG const_0 C10 C11 C12 F13 180.000 0.0 1 +1HG sp2_sp2_1 O19 C17 N16 C9 0.000 5.0 2 +1HG sp2_sp2_2 O19 C17 C18 C24 0.000 5.0 2 +1HG const_1 C17 C18 N20 C21 180.000 0.0 1 +1HG const_2 C17 C18 C24 C23 180.000 0.0 1 +1HG const_3 C22 C21 N20 C18 0.000 0.0 1 +1HG sp3_sp3_3 F31 C2 C6 C15 -60.000 10.0 3 +1HG const_4 N20 C21 C22 C25 180.000 0.0 1 +1HG const_5 C25 C22 C23 C24 180.000 0.0 1 +1HG const_6 C22 C23 C24 C18 0.000 0.0 1 +1HG sp2_sp2_3 N14 C4 O3 C1 180.000 5.0 1 +1HG sp2_sp2_4 O3 C4 N14 H6 180.000 5.0 2 +1HG sp2_sp2_5 N14 C4 N5 C6 180.000 5.0 1 +1HG sp2_sp3_2 C4 N5 C6 C15 120.000 20.0 6 +1HG sp3_sp3_4 H8 C15 C6 C2 180.000 10.0 3 +1HG sp2_sp3_3 C12 C7 C6 C15 -90.000 20.0 6 +1HG const_7 F13 C12 C7 C6 0.000 0.0 1 +1HG const_8 C12 C7 C8 C9 0.000 0.0 1 +1HG const_9 C7 C8 C9 N16 180.000 0.0 1 +1HG sp2_sp2_6 C10 C9 N16 C17 180.000 5.0 2 +1HG const_10 C11 C10 C9 N16 180.000 0.0 1 +1HG const_11 C9 C10 C11 C12 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -253,73 +305,100 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1HG chir_1 C1 O3 C27 C2 positive -1HG chir_2 C2 F31 C1 C6 negative -1HG chir_3 C6 N5 C2 C7 negative -1HG chir_4 C27 F30 F28 F29 both +1HG chir_1 C1 O3 C27 C2 positive +1HG chir_2 C2 F31 C1 C6 negative +1HG chir_3 C6 N5 C2 C7 negative +1HG chir_4 C27 F30 F28 F29 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1HG plan-1 C10 0.020 -1HG plan-1 C11 0.020 -1HG plan-1 C12 0.020 -1HG plan-1 C6 0.020 -1HG plan-1 C7 0.020 -1HG plan-1 C8 0.020 -1HG plan-1 C9 0.020 -1HG plan-1 F13 0.020 -1HG plan-1 H3 0.020 -1HG plan-1 H4 0.020 -1HG plan-1 H5 0.020 -1HG plan-1 N16 0.020 -1HG plan-2 C17 0.020 -1HG plan-2 C18 0.020 -1HG plan-2 C21 0.020 -1HG plan-2 C22 0.020 -1HG plan-2 C23 0.020 -1HG plan-2 C24 0.020 -1HG plan-2 C25 0.020 -1HG plan-2 H12 0.020 -1HG plan-2 H13 0.020 -1HG plan-2 H14 0.020 -1HG plan-2 N20 0.020 -1HG plan-3 C4 0.020 -1HG plan-3 N14 0.020 -1HG plan-3 N5 0.020 -1HG plan-3 O3 0.020 -1HG plan-4 C4 0.020 -1HG plan-4 H6 0.020 -1HG plan-4 H7 0.020 -1HG plan-4 N14 0.020 -1HG plan-5 C17 0.020 -1HG plan-5 C9 0.020 -1HG plan-5 H11 0.020 -1HG plan-5 N16 0.020 -1HG plan-6 C17 0.020 -1HG plan-6 C18 0.020 -1HG plan-6 N16 0.020 -1HG plan-6 O19 0.020 +1HG plan-1 C10 0.020 +1HG plan-1 C11 0.020 +1HG plan-1 C12 0.020 +1HG plan-1 C6 0.020 +1HG plan-1 C7 0.020 +1HG plan-1 C8 0.020 +1HG plan-1 C9 0.020 +1HG plan-1 F13 0.020 +1HG plan-1 H3 0.020 +1HG plan-1 H4 0.020 +1HG plan-1 H5 0.020 +1HG plan-1 N16 0.020 +1HG plan-2 C17 0.020 +1HG plan-2 C18 0.020 +1HG plan-2 C21 0.020 +1HG plan-2 C22 0.020 +1HG plan-2 C23 0.020 +1HG plan-2 C24 0.020 +1HG plan-2 C25 0.020 +1HG plan-2 H12 0.020 +1HG plan-2 H13 0.020 +1HG plan-2 H14 0.020 +1HG plan-2 N20 0.020 +1HG plan-3 C4 0.020 +1HG plan-3 N14 0.020 +1HG plan-3 N5 0.020 +1HG plan-3 O3 0.020 +1HG plan-4 C4 0.020 +1HG plan-4 H6 0.020 +1HG plan-4 H7 0.020 +1HG plan-4 N14 0.020 +1HG plan-5 C17 0.020 +1HG plan-5 C9 0.020 +1HG plan-5 H11 0.020 +1HG plan-5 N16 0.020 +1HG plan-6 C17 0.020 +1HG plan-6 C18 0.020 +1HG plan-6 N16 0.020 +1HG plan-6 O19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1HG ring-1 C1 NO +1HG ring-1 C2 NO +1HG ring-1 O3 NO +1HG ring-1 C4 NO +1HG ring-1 N5 NO +1HG ring-1 C6 NO +1HG ring-2 C7 YES +1HG ring-2 C8 YES +1HG ring-2 C9 YES +1HG ring-2 C10 YES +1HG ring-2 C11 YES +1HG ring-2 C12 YES +1HG ring-3 C18 YES +1HG ring-3 N20 YES +1HG ring-3 C21 YES +1HG ring-3 C22 YES +1HG ring-3 C23 YES +1HG ring-3 C24 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1HG SMILES ACDLabs 12.01 FC1C(N=C(OC1C(F)(F)F)N)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)C -1HG InChI InChI 1.03 InChI=1S/C19H14F5N5O2/c1-18(14(21)15(19(22,23)24)31-17(26)29-18)11-6-10(3-4-12(11)20)28-16(30)13-5-2-9(7-25)8-27-13/h2-6,8,14-15H,1H3,(H2,26,29)(H,28,30)/t14-,15-,18+/m0/s1 -1HG InChIKey InChI 1.03 UMHIFKHNODSZCU-RLFYNMQTSA-N -1HG SMILES_CANONICAL CACTVS 3.370 C[C@@]1(N=C(N)O[C@@H]([C@@H]1F)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F -1HG SMILES CACTVS 3.370 C[C]1(N=C(N)O[CH]([CH]1F)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F -1HG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C[C@]1([C@H]([C@H](OC(=N1)N)C(F)(F)F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N -1HG SMILES "OpenEye OEToolkits" 1.7.6 CC1(C(C(OC(=N1)N)C(F)(F)F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N +1HG SMILES ACDLabs 12.01 "FC1C(N=C(OC1C(F)(F)F)N)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)C" +1HG InChI InChI 1.03 "InChI=1S/C19H14F5N5O2/c1-18(14(21)15(19(22,23)24)31-17(26)29-18)11-6-10(3-4-12(11)20)28-16(30)13-5-2-9(7-25)8-27-13/h2-6,8,14-15H,1H3,(H2,26,29)(H,28,30)/t14-,15-,18+/m0/s1" +1HG InChIKey InChI 1.03 UMHIFKHNODSZCU-RLFYNMQTSA-N +1HG SMILES_CANONICAL CACTVS 3.370 "C[C@@]1(N=C(N)O[C@@H]([C@@H]1F)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F" +1HG SMILES CACTVS 3.370 "C[C]1(N=C(N)O[CH]([CH]1F)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F" +1HG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@]1([C@H]([C@H](OC(=N1)N)C(F)(F)F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N" +1HG SMILES "OpenEye OEToolkits" 1.7.6 "CC1(C(C(OC(=N1)N)C(F)(F)F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1HG acedrg 243 "dictionary generator" -1HG acedrg_database 11 "data source" -1HG rdkit 2017.03.2 "Chemoinformatics tool" -1HG refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1HG acedrg 326 "dictionary generator" +1HG acedrg_database 12 "data source" +1HG rdkit 2023.03.3 "Chemoinformatics tool" +1HG servalcat 0.4.120 'optimization tool' diff --git a/1/1HH.cif b/1/1HH.cif index f5d49696c..c77c266f0 100644 --- a/1/1HH.cif +++ b/1/1HH.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,121 +7,173 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1HH 1HH N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide NON-POLYMER 45 31 . -# +1HH 1HH "N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide" NON-POLYMER 45 31 . + data_comp_1HH -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1HH C8 C CR16 0 20.364 -40.281 7.650 -1HH C3 C CH1 0 15.435 -41.167 10.053 -1HH C5 C CR6 0 14.681 -40.502 7.830 -1HH C9 C CR16 0 20.173 -39.648 8.868 -1HH C11 C CR16 0 17.996 -40.142 7.193 -1HH C14 C CR6 0 17.780 -39.510 8.422 -1HH C7 C CR6 0 19.280 -40.528 6.818 -1HH C2 C CH1 0 15.882 -39.704 10.170 -1HH C21 C C 0 20.041 -42.390 5.339 -1HH C22 C CR6 0 20.446 -42.632 3.906 -1HH C12 C CH3 0 16.363 -37.539 8.988 -1HH C10 C CR6 0 18.898 -39.272 9.230 -1HH C1 C CT 0 16.364 -39.070 8.851 -1HH O4 O O2 0 14.834 -41.474 8.750 -1HH N6 N NRD6 0 15.355 -39.342 7.806 -1HH F13 F F 0 18.771 -38.657 10.429 -1HH F15 F F 0 17.357 -41.899 11.256 -1HH F16 F F 0 15.981 -43.397 10.605 -1HH F17 F F 0 17.252 -42.436 9.184 -1HH F18 F F 0 14.797 -38.982 10.625 -1HH N19 N NH2 0 13.769 -40.784 6.905 -1HH N20 N NH1 0 19.485 -41.174 5.573 -1HH O23 O O 0 20.206 -43.256 6.196 -1HH C24 C CR16 0 21.395 -43.602 3.603 -1HH C25 C CR16 0 21.742 -43.804 2.275 -1HH C26 C CR6 0 21.133 -43.033 1.273 -1HH C27 C CR16 0 20.189 -42.084 1.677 -1HH N28 N NRD6 0 19.847 -41.886 2.963 -1HH C29 C CSP 0 21.441 -43.183 -0.126 -1HH N30 N NSP 0 21.701 -43.338 -1.234 -1HH C31 C CT 0 16.512 -42.218 10.273 -1HH H1 H H 0 21.227 -40.543 7.388 -1HH H2 H H 0 14.725 -41.322 10.729 -1HH H3 H H 0 20.900 -39.476 9.439 -1HH H4 H H 0 17.280 -40.318 6.621 -1HH H5 H H 0 16.582 -39.632 10.846 -1HH H6 H H 0 16.944 -37.151 8.318 -1HH H7 H H 0 16.679 -37.290 9.868 -1HH H8 H H 0 15.465 -37.199 8.865 -1HH H9 H H 0 13.210 -41.447 7.026 -1HH H10 H H 0 13.726 -40.304 6.173 -1HH H11 H H 0 19.211 -40.736 4.864 -1HH H12 H H 0 21.798 -44.112 4.281 -1HH H13 H H 0 22.385 -44.454 2.046 -1HH H14 H H 0 19.768 -41.557 1.015 +1HH C8 C8 C CR16 0 20.413 -40.311 7.774 +1HH C3 C3 C CH1 0 15.320 -41.151 10.137 +1HH C5 C5 C CR6 0 14.627 -40.686 7.846 +1HH C9 C9 C CR16 0 20.166 -39.609 8.932 +1HH C11 C11 C CR16 0 18.068 -40.267 7.236 +1HH C14 C14 C CR6 0 17.780 -39.571 8.417 +1HH C7 C7 C CR6 0 19.366 -40.685 6.940 +1HH C2 C2 C CH1 0 15.812 -39.686 10.122 +1HH C21 C21 C C 0 20.581 -42.245 5.374 +1HH C22 C22 C CR6 0 20.727 -42.501 3.892 +1HH C12 C12 C CH3 0 16.262 -37.616 8.658 +1HH C10 C10 C CR6 0 18.874 -39.248 9.230 +1HH C1 C1 C CT 0 16.319 -39.151 8.766 +1HH O4 O4 O O 0 14.557 -41.459 8.924 +1HH N6 N6 N N20 0 15.389 -39.595 7.720 +1HH F13 F13 F F 0 18.707 -38.551 10.382 +1HH F15 F15 F F 0 17.409 -41.896 11.046 +1HH F16 F16 F F 0 15.888 -43.362 10.736 +1HH F17 F17 F F 0 16.926 -42.545 9.060 +1HH F18 F18 F F 0 14.741 -38.922 10.532 +1HH N19 N19 N NH2 0 13.838 -41.082 6.856 +1HH N20 N20 N NH1 0 19.583 -41.387 5.719 +1HH O23 O23 O O 0 21.364 -42.753 6.170 +1HH C24 C24 C CR16 0 21.635 -43.449 3.440 +1HH C25 C25 C CR16 0 21.749 -43.666 2.087 +1HH C26 C26 C CR6 0 20.954 -42.936 1.215 +1HH C27 C27 C CR16 0 20.064 -42.004 1.755 +1HH N28 N28 N N20 0 19.945 -41.791 3.064 +1HH C29 C29 C CSP 0 21.032 -43.124 -0.209 +1HH N30 N30 N NSP 0 21.095 -43.273 -1.340 +1HH C31 C31 C CT 0 16.396 -42.231 10.243 +1HH H1 H1 H H 0 21.294 -40.563 7.566 +1HH H2 H2 H H 0 14.701 -41.270 10.900 +1HH H3 H3 H H 0 20.868 -39.375 9.509 +1HH H4 H4 H H 0 17.372 -40.522 6.665 +1HH H5 H5 H H 0 16.516 -39.579 10.790 +1HH H6 H6 H H 0 16.752 -37.215 9.392 +1HH H7 H7 H H 0 15.339 -37.315 8.684 +1HH H8 H8 H H 0 16.661 -37.337 7.819 +1HH H9 H9 H H 0 13.340 -41.799 6.942 +1HH H10 H10 H H 0 13.811 -40.626 6.109 +1HH H11 H11 H H 0 18.989 -41.245 5.089 +1HH H12 H12 H H 0 22.163 -43.931 4.039 +1HH H13 H13 H H 0 22.362 -44.304 1.760 +1HH H14 H14 H H 0 19.518 -41.503 1.170 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1HH C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +1HH C3 C[6](C[6]C[6]FH)(O[6]C[6])(CF3)(H){1|C<3>,1|C<4>,1|N<2>,1|N<3>} +1HH C5 C[6](N[6]C[6])(O[6]C[6])(NHH){1|C<3>,1|H<1>,3|C<4>} +1HH C9 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +1HH C11 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>,1|N<2>,2|C<4>} +1HH C14 C[6a](C[6]C[6]N[6]C)(C[6a]C[6a]F)(C[6a]C[6a]H){1|C<4>,1|F<1>,1|N<3>,2|C<3>,2|H<1>} +1HH C7 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|C<4>,1|H<1>} +1HH C2 C[6](C[6]C[6a]N[6]C)(C[6]O[6]CH)(F)(H){3|C<3>} +1HH C21 C(C[6a]C[6a]N[6a])(NC[6a]H)(O) +1HH C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNO){1|C<3>,2|H<1>} +1HH C12 C(C[6]C[6a]C[6]N[6])(H)3 +1HH C10 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(F){1|C<3>,1|N<2>,2|C<4>,2|H<1>} +1HH C1 C[6](C[6a]C[6a]2)(C[6]C[6]FH)(N[6]C[6])(CH3){1|C<4>,1|F<1>,1|N<3>,1|O<2>,2|C<3>,2|H<1>} +1HH O4 O[6](C[6]C[6]CH)(C[6]N[6]N){1|C<4>,1|F<1>,1|H<1>} +1HH N6 N[6](C[6]C[6a]C[6]C)(C[6]O[6]N){1|C<4>,1|F<1>,1|H<1>,2|C<3>} +1HH F13 F(C[6a]C[6a]2) +1HH F15 F(CC[6]FF) +1HH F16 F(CC[6]FF) +1HH F17 F(CC[6]FF) +1HH F18 F(C[6]C[6]2H) +1HH N19 N(C[6]N[6]O[6])(H)2 +1HH N20 N(C[6a]C[6a]2)(CC[6a]O)(H) +1HH O23 O(CC[6a]N) +1HH C24 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<2>,1|C<3>} +1HH C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +1HH C26 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN){1|C<3>,1|H<1>} +1HH C27 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +1HH N28 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +1HH C29 C(C[6a]C[6a]2)(N) +1HH N30 N(CC[6a]) +1HH C31 C(C[6]C[6]O[6]H)(F)3 +1HH H1 H(C[6a]C[6a]2) +1HH H2 H(C[6]C[6]O[6]C) +1HH H3 H(C[6a]C[6a]2) +1HH H4 H(C[6a]C[6a]2) +1HH H5 H(C[6]C[6]2F) +1HH H6 H(CC[6]HH) +1HH H7 H(CC[6]HH) +1HH H8 H(CC[6]HH) +1HH H9 H(NC[6]H) +1HH H10 H(NC[6]H) +1HH H11 H(NC[6a]C) +1HH H12 H(C[6a]C[6a]2) +1HH H13 H(C[6a]C[6a]2) +1HH H14 H(C[6a]C[6a]N[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1HH C29 N30 TRIPLE n 1.149 0.0200 1.149 0.0200 -1HH C26 C29 SINGLE n 1.440 0.0102 1.440 0.0102 -1HH C26 C27 DOUBLE y 1.395 0.0100 1.395 0.0100 -1HH C25 C26 SINGLE y 1.399 0.0124 1.399 0.0124 -1HH C27 N28 SINGLE y 1.338 0.0130 1.338 0.0130 -1HH C24 C25 DOUBLE y 1.383 0.0120 1.383 0.0120 -1HH C22 N28 DOUBLE y 1.338 0.0100 1.338 0.0100 -1HH C22 C24 SINGLE y 1.385 0.0100 1.385 0.0100 -1HH C21 C22 SINGLE n 1.503 0.0100 1.503 0.0100 -1HH C21 N20 SINGLE n 1.352 0.0123 1.352 0.0123 -1HH C21 O23 DOUBLE n 1.228 0.0106 1.228 0.0106 -1HH C7 N20 SINGLE n 1.417 0.0100 1.417 0.0100 -1HH C5 N19 SINGLE n 1.323 0.0200 1.323 0.0200 -1HH C11 C7 SINGLE y 1.388 0.0100 1.388 0.0100 -1HH C8 C7 DOUBLE y 1.388 0.0100 1.388 0.0100 -1HH C11 C14 DOUBLE y 1.388 0.0100 1.388 0.0100 -1HH C5 N6 DOUBLE n 1.340 0.0200 1.340 0.0200 -1HH C5 O4 SINGLE n 1.348 0.0194 1.348 0.0194 -1HH C1 N6 SINGLE n 1.466 0.0158 1.466 0.0158 -1HH C8 C9 SINGLE y 1.385 0.0100 1.385 0.0100 -1HH C3 O4 SINGLE n 1.461 0.0128 1.461 0.0128 -1HH C14 C1 SINGLE n 1.529 0.0100 1.529 0.0100 -1HH C14 C10 SINGLE y 1.388 0.0100 1.388 0.0100 -1HH C12 C1 SINGLE n 1.531 0.0100 1.531 0.0100 -1HH C2 C1 SINGLE n 1.529 0.0100 1.529 0.0100 -1HH C9 C10 DOUBLE y 1.374 0.0100 1.374 0.0100 -1HH F17 C31 SINGLE n 1.335 0.0100 1.335 0.0100 -1HH C10 F13 SINGLE n 1.351 0.0200 1.351 0.0200 -1HH C3 C2 SINGLE n 1.518 0.0123 1.518 0.0123 -1HH C3 C31 SINGLE n 1.513 0.0115 1.513 0.0115 -1HH F16 C31 SINGLE n 1.335 0.0100 1.335 0.0100 -1HH C2 F18 SINGLE n 1.376 0.0200 1.376 0.0200 -1HH F15 C31 SINGLE n 1.335 0.0100 1.335 0.0100 -1HH C8 H1 SINGLE n 1.082 0.0130 0.939 0.0128 -1HH C3 H2 SINGLE n 1.089 0.0100 0.993 0.0200 -1HH C9 H3 SINGLE n 1.082 0.0130 0.941 0.0167 -1HH C11 H4 SINGLE n 1.082 0.0130 0.934 0.0100 -1HH C2 H5 SINGLE n 1.089 0.0100 0.980 0.0154 -1HH C12 H6 SINGLE n 1.089 0.0100 0.968 0.0100 -1HH C12 H7 SINGLE n 1.089 0.0100 0.968 0.0100 -1HH C12 H8 SINGLE n 1.089 0.0100 0.968 0.0100 -1HH N19 H9 SINGLE n 1.016 0.0100 0.875 0.0200 -1HH N19 H10 SINGLE n 1.016 0.0100 0.875 0.0200 -1HH N20 H11 SINGLE n 1.016 0.0100 0.876 0.0200 -1HH C24 H12 SINGLE n 1.082 0.0130 0.939 0.0148 -1HH C25 H13 SINGLE n 1.082 0.0130 0.943 0.0178 -1HH C27 H14 SINGLE n 1.082 0.0130 0.945 0.0109 +1HH C29 N30 TRIPLE n 1.143 0.0104 1.143 0.0104 +1HH C26 C29 SINGLE n 1.438 0.0100 1.438 0.0100 +1HH C26 C27 DOUBLE y 1.399 0.0107 1.399 0.0107 +1HH C25 C26 SINGLE y 1.390 0.0100 1.390 0.0100 +1HH C27 N28 SINGLE y 1.330 0.0100 1.330 0.0100 +1HH C24 C25 DOUBLE y 1.377 0.0100 1.377 0.0100 +1HH C22 N28 DOUBLE y 1.338 0.0100 1.338 0.0100 +1HH C22 C24 SINGLE y 1.385 0.0100 1.385 0.0100 +1HH C21 C22 SINGLE n 1.503 0.0100 1.503 0.0100 +1HH C21 N20 SINGLE n 1.350 0.0115 1.350 0.0115 +1HH C21 O23 DOUBLE n 1.224 0.0100 1.224 0.0100 +1HH C7 N20 SINGLE n 1.417 0.0100 1.417 0.0100 +1HH C5 N19 SINGLE n 1.322 0.0152 1.322 0.0152 +1HH C11 C7 SINGLE y 1.391 0.0100 1.391 0.0100 +1HH C8 C7 DOUBLE y 1.389 0.0105 1.389 0.0105 +1HH C11 C14 DOUBLE y 1.391 0.0100 1.391 0.0100 +1HH C5 N6 DOUBLE n 1.322 0.0200 1.322 0.0200 +1HH C5 O4 SINGLE n 1.316 0.0200 1.316 0.0200 +1HH C1 N6 SINGLE n 1.461 0.0100 1.461 0.0100 +1HH C8 C9 SINGLE y 1.381 0.0107 1.381 0.0107 +1HH C3 O4 SINGLE n 1.458 0.0117 1.458 0.0117 +1HH C14 C1 SINGLE n 1.536 0.0111 1.536 0.0111 +1HH C14 C10 SINGLE y 1.389 0.0100 1.389 0.0100 +1HH C12 C1 SINGLE n 1.530 0.0109 1.530 0.0109 +1HH C2 C1 SINGLE n 1.526 0.0100 1.526 0.0100 +1HH C9 C10 DOUBLE y 1.377 0.0100 1.377 0.0100 +1HH F17 C31 SINGLE n 1.335 0.0101 1.335 0.0101 +1HH C10 F13 SINGLE n 1.353 0.0200 1.353 0.0200 +1HH C3 C2 SINGLE n 1.534 0.0100 1.534 0.0100 +1HH C3 C31 SINGLE n 1.517 0.0118 1.517 0.0118 +1HH F16 C31 SINGLE n 1.335 0.0101 1.335 0.0101 +1HH C2 F18 SINGLE n 1.371 0.0200 1.371 0.0200 +1HH F15 C31 SINGLE n 1.335 0.0101 1.335 0.0101 +1HH C8 H1 SINGLE n 1.085 0.0150 0.940 0.0138 +1HH C3 H2 SINGLE n 1.092 0.0100 0.990 0.0156 +1HH C9 H3 SINGLE n 1.085 0.0150 0.938 0.0142 +1HH C11 H4 SINGLE n 1.085 0.0150 0.936 0.0100 +1HH C2 H5 SINGLE n 1.092 0.0100 0.981 0.0162 +1HH C12 H6 SINGLE n 1.092 0.0100 0.970 0.0148 +1HH C12 H7 SINGLE n 1.092 0.0100 0.970 0.0148 +1HH C12 H8 SINGLE n 1.092 0.0100 0.970 0.0148 +1HH N19 H9 SINGLE n 1.013 0.0120 0.875 0.0200 +1HH N19 H10 SINGLE n 1.013 0.0120 0.875 0.0200 +1HH N20 H11 SINGLE n 1.013 0.0120 0.873 0.0200 +1HH C24 H12 SINGLE n 1.085 0.0150 0.933 0.0200 +1HH C25 H13 SINGLE n 1.085 0.0150 0.943 0.0163 +1HH C27 H14 SINGLE n 1.085 0.0150 0.944 0.0108 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -130,85 +181,86 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1HH C7 C8 C9 120.192 1.50 -1HH C7 C8 H1 119.935 1.50 -1HH C9 C8 H1 119.874 1.50 -1HH O4 C3 C2 110.164 1.62 -1HH O4 C3 C31 105.551 1.50 -1HH O4 C3 H2 107.785 2.18 -1HH C2 C3 C31 113.422 1.50 -1HH C2 C3 H2 108.585 1.50 -1HH C31 C3 H2 108.295 1.50 -1HH N19 C5 N6 120.092 1.93 -1HH N19 C5 O4 112.583 1.72 -1HH N6 C5 O4 127.326 2.43 -1HH C8 C9 C10 118.676 1.50 -1HH C8 C9 H3 120.804 1.50 -1HH C10 C9 H3 120.520 1.50 -1HH C7 C11 C14 119.303 1.50 -1HH C7 C11 H4 120.634 1.50 -1HH C14 C11 H4 120.063 1.50 -1HH C11 C14 C1 120.542 1.50 -1HH C11 C14 C10 118.915 1.66 -1HH C1 C14 C10 120.542 1.50 -1HH N20 C7 C11 120.080 3.00 -1HH N20 C7 C8 119.774 2.93 -1HH C11 C7 C8 120.147 2.01 -1HH C1 C2 C3 111.124 1.57 -1HH C1 C2 F18 108.720 1.50 -1HH C1 C2 H5 109.791 1.50 -1HH C3 C2 F18 109.203 1.50 -1HH C3 C2 H5 109.351 1.50 -1HH F18 C2 H5 108.822 1.50 -1HH C22 C21 N20 113.799 1.50 -1HH C22 C21 O23 121.024 1.50 -1HH N20 C21 O23 125.177 1.50 -1HH N28 C22 C24 123.193 1.50 -1HH N28 C22 C21 117.075 1.50 -1HH C24 C22 C21 119.732 1.50 -1HH C1 C12 H6 109.404 1.50 -1HH C1 C12 H7 109.404 1.50 -1HH C1 C12 H8 109.404 1.50 -1HH H6 C12 H7 109.460 1.50 -1HH H6 C12 H8 109.460 1.50 -1HH H7 C12 H8 109.460 1.50 -1HH C14 C10 C9 122.768 1.50 -1HH C14 C10 F13 119.285 1.50 -1HH C9 C10 F13 117.947 1.50 -1HH N6 C1 C14 110.460 2.74 -1HH N6 C1 C12 106.943 1.50 -1HH N6 C1 C2 112.961 3.00 -1HH C14 C1 C12 109.817 1.60 -1HH C14 C1 C2 112.164 2.36 -1HH C12 C1 C2 111.163 2.25 -1HH C5 O4 C3 119.296 2.75 -1HH C5 N6 C1 118.328 2.71 -1HH C5 N19 H9 119.889 1.50 -1HH C5 N19 H10 119.889 1.50 -1HH H9 N19 H10 120.221 2.14 -1HH C21 N20 C7 128.122 1.50 -1HH C21 N20 H11 115.558 1.81 -1HH C7 N20 H11 116.320 1.66 -1HH C25 C24 C22 118.884 1.50 -1HH C25 C24 H12 120.395 1.50 -1HH C22 C24 H12 120.720 1.50 -1HH C26 C25 C24 119.753 1.50 -1HH C26 C25 H13 120.069 1.50 -1HH C24 C25 H13 120.178 1.50 -1HH C29 C26 C27 119.486 3.00 -1HH C29 C26 C25 122.884 1.50 -1HH C27 C26 C25 117.629 1.50 -1HH C26 C27 N28 123.009 1.50 -1HH C26 C27 H14 118.570 1.50 -1HH N28 C27 H14 118.421 1.50 -1HH C27 N28 C22 117.532 1.50 -1HH N30 C29 C26 177.968 1.50 -1HH F17 C31 C3 112.082 1.50 -1HH F17 C31 F16 106.819 1.50 -1HH F17 C31 F15 106.819 1.50 -1HH C3 C31 F16 112.082 1.50 -1HH C3 C31 F15 112.082 1.50 -1HH F16 C31 F15 106.819 1.50 +1HH C7 C8 C9 120.204 1.50 +1HH C7 C8 H1 119.887 1.50 +1HH C9 C8 H1 119.905 1.50 +1HH O4 C3 C2 110.401 1.85 +1HH O4 C3 C31 105.536 2.18 +1HH O4 C3 H2 108.291 3.00 +1HH C2 C3 C31 113.274 1.50 +1HH C2 C3 H2 109.152 1.50 +1HH C31 C3 H2 108.018 1.50 +1HH N19 C5 N6 120.220 3.00 +1HH N19 C5 O4 112.331 2.83 +1HH N6 C5 O4 127.450 3.00 +1HH C8 C9 C10 118.684 1.50 +1HH C8 C9 H3 120.895 1.50 +1HH C10 C9 H3 120.422 1.50 +1HH C7 C11 C14 119.270 1.50 +1HH C7 C11 H4 120.428 1.50 +1HH C14 C11 H4 120.302 1.50 +1HH C11 C14 C1 120.685 1.52 +1HH C11 C14 C10 118.942 2.58 +1HH C1 C14 C10 120.374 1.50 +1HH N20 C7 C11 120.182 3.00 +1HH N20 C7 C8 119.864 3.00 +1HH C11 C7 C8 119.954 3.00 +1HH C1 C2 C3 111.120 2.93 +1HH C1 C2 F18 108.803 2.44 +1HH C1 C2 H5 109.491 1.50 +1HH C3 C2 F18 108.859 1.50 +1HH C3 C2 H5 109.797 1.50 +1HH F18 C2 H5 108.886 1.50 +1HH C22 C21 N20 113.958 1.50 +1HH C22 C21 O23 120.979 1.50 +1HH N20 C21 O23 125.063 1.50 +1HH N28 C22 C24 123.154 1.50 +1HH N28 C22 C21 117.154 1.50 +1HH C24 C22 C21 119.691 1.50 +1HH C1 C12 H6 109.462 1.50 +1HH C1 C12 H7 109.462 1.50 +1HH C1 C12 H8 109.462 1.50 +1HH H6 C12 H7 109.419 1.50 +1HH H6 C12 H8 109.419 1.50 +1HH H7 C12 H8 109.419 1.50 +1HH C14 C10 C9 122.951 1.50 +1HH C14 C10 F13 119.082 1.50 +1HH C9 C10 F13 117.967 1.50 +1HH N6 C1 C14 110.412 1.74 +1HH N6 C1 C12 107.075 1.50 +1HH N6 C1 C2 110.218 1.70 +1HH C14 C1 C12 109.446 2.20 +1HH C14 C1 C2 111.971 2.79 +1HH C12 C1 C2 110.770 3.00 +1HH C5 O4 C3 119.134 3.00 +1HH C5 N6 C1 118.677 3.00 +1HH C5 N19 H9 119.882 2.84 +1HH C5 N19 H10 119.882 2.84 +1HH H9 N19 H10 120.237 3.00 +1HH C21 N20 C7 127.949 1.50 +1HH C21 N20 H11 115.675 3.00 +1HH C7 N20 H11 116.376 3.00 +1HH C25 C24 C22 118.775 1.50 +1HH C25 C24 H12 120.510 1.50 +1HH C22 C24 H12 120.715 1.50 +1HH C26 C25 C24 119.826 1.50 +1HH C26 C25 H13 120.362 1.50 +1HH C24 C25 H13 119.812 1.50 +1HH C29 C26 C27 119.964 1.50 +1HH C29 C26 C25 121.287 1.50 +1HH C27 C26 C25 118.749 1.50 +1HH C26 C27 N28 122.636 1.50 +1HH C26 C27 H14 119.020 1.50 +1HH N28 C27 H14 118.344 1.50 +1HH C27 N28 C22 116.859 1.50 +1HH N30 C29 C26 180.000 3.00 +1HH F17 C31 C3 112.099 1.58 +1HH F17 C31 F16 106.932 1.50 +1HH F17 C31 F15 106.932 1.50 +1HH C3 C31 F16 112.099 1.58 +1HH C3 C31 F15 112.099 1.58 +1HH F16 C31 F15 106.932 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -219,32 +271,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1HH const_41 C7 C8 C9 C10 0.000 10.0 2 -1HH const_sp2_sp2_3 N20 C7 C8 C9 180.000 5.0 2 -1HH sp3_sp3_13 N6 C1 C12 H6 180.000 10.0 3 -1HH sp2_sp3_3 C5 N6 C1 C12 -120.000 10.0 6 -1HH sp3_sp3_2 C31 C3 O4 C5 180.000 10.0 3 -1HH sp3_sp3_31 O4 C3 C31 F17 180.000 10.0 3 -1HH sp3_sp3_26 F18 C2 C3 C31 180.000 10.0 3 -1HH const_33 C22 C24 C25 C26 0.000 10.0 2 -1HH const_30 C24 C25 C26 C29 180.000 10.0 2 -1HH const_27 C29 C26 C27 N28 180.000 10.0 2 -1HH other_tor_1 N30 C29 C26 C27 90.000 10.0 1 -1HH const_23 C26 C27 N28 C22 0.000 10.0 2 -1HH sp2_sp2_2 N19 C5 O4 C3 180.000 5.0 2 -1HH sp2_sp2_4 N19 C5 N6 C1 180.000 5.0 2 -1HH sp2_sp2_17 N6 C5 N19 H9 180.000 5.0 2 -1HH const_19 F13 C10 C9 C8 180.000 10.0 2 -1HH const_10 C7 C11 C14 C1 180.000 10.0 2 -1HH const_sp2_sp2_6 C14 C11 C7 N20 180.000 5.0 2 -1HH const_15 F13 C10 C14 C11 180.000 10.0 2 -1HH sp2_sp3_5 C11 C14 C1 C12 -90.000 10.0 6 -1HH sp2_sp2_13 C11 C7 N20 C21 180.000 5.0 2 -1HH sp3_sp3_11 C12 C1 C2 F18 -60.000 10.0 3 -1HH sp2_sp2_11 O23 C21 N20 C7 0.000 5.0 2 -1HH sp2_sp2_6 N20 C21 C22 N28 0.000 5.0 2 -1HH const_39 C21 C22 C24 C25 180.000 10.0 2 -1HH const_22 C21 C22 N28 C27 180.000 10.0 2 +1HH const_0 C7 C8 C9 C10 0.000 0.0 1 +1HH const_1 N20 C7 C8 C9 180.000 0.0 1 +1HH sp3_sp3_1 N6 C1 C12 H6 180.000 10.0 3 +1HH sp2_sp3_1 C5 N6 C1 C12 -120.000 20.0 6 +1HH sp2_sp3_2 C31 C3 O4 C5 180.000 20.0 3 +1HH sp3_sp3_2 O4 C3 C31 F17 180.000 10.0 3 +1HH sp3_sp3_3 F18 C2 C3 C31 180.000 10.0 3 +1HH const_2 C22 C24 C25 C26 0.000 0.0 1 +1HH const_3 C24 C25 C26 C29 180.000 0.0 1 +1HH const_4 C29 C26 C27 N28 180.000 0.0 1 +1HH const_5 C26 C27 N28 C22 0.000 0.0 1 +1HH sp2_sp2_1 N19 C5 O4 C3 180.000 5.0 1 +1HH sp2_sp2_2 N19 C5 N6 C1 180.000 5.0 1 +1HH sp2_sp2_3 N6 C5 N19 H9 180.000 5.0 2 +1HH const_6 F13 C10 C9 C8 180.000 0.0 1 +1HH const_7 C7 C11 C14 C1 180.000 0.0 1 +1HH const_8 C14 C11 C7 N20 180.000 0.0 1 +1HH const_9 F13 C10 C14 C11 180.000 0.0 1 +1HH sp2_sp3_3 C11 C14 C1 C12 -90.000 20.0 6 +1HH sp2_sp2_4 C11 C7 N20 C21 180.000 5.0 2 +1HH sp3_sp3_4 C12 C1 C2 F18 -60.000 10.0 3 +1HH sp2_sp2_5 O23 C21 N20 C7 0.000 5.0 2 +1HH sp2_sp2_6 N20 C21 C22 N28 0.000 5.0 2 +1HH const_10 C21 C22 C24 C25 180.000 0.0 1 +1HH const_11 C21 C22 N28 C27 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -253,73 +305,100 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1HH chir_1 C3 O4 C31 C2 negative -1HH chir_2 C2 F18 C3 C1 negative -1HH chir_3 C1 N6 C2 C14 negative -1HH chir_4 C31 F17 F16 F15 both +1HH chir_1 C3 O4 C31 C2 negative +1HH chir_2 C2 F18 C3 C1 negative +1HH chir_3 C1 N6 C2 C14 negative +1HH chir_4 C31 F17 F16 F15 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1HH plan-1 C1 0.020 -1HH plan-1 C10 0.020 -1HH plan-1 C11 0.020 -1HH plan-1 C14 0.020 -1HH plan-1 C7 0.020 -1HH plan-1 C8 0.020 -1HH plan-1 C9 0.020 -1HH plan-1 F13 0.020 -1HH plan-1 H1 0.020 -1HH plan-1 H3 0.020 -1HH plan-1 H4 0.020 -1HH plan-1 N20 0.020 -1HH plan-2 C21 0.020 -1HH plan-2 C22 0.020 -1HH plan-2 C24 0.020 -1HH plan-2 C25 0.020 -1HH plan-2 C26 0.020 -1HH plan-2 C27 0.020 -1HH plan-2 C29 0.020 -1HH plan-2 H12 0.020 -1HH plan-2 H13 0.020 -1HH plan-2 H14 0.020 -1HH plan-2 N28 0.020 -1HH plan-3 C5 0.020 -1HH plan-3 N19 0.020 -1HH plan-3 N6 0.020 -1HH plan-3 O4 0.020 -1HH plan-4 C21 0.020 -1HH plan-4 C22 0.020 -1HH plan-4 N20 0.020 -1HH plan-4 O23 0.020 -1HH plan-5 C5 0.020 -1HH plan-5 H10 0.020 -1HH plan-5 H9 0.020 -1HH plan-5 N19 0.020 -1HH plan-6 C21 0.020 -1HH plan-6 C7 0.020 -1HH plan-6 H11 0.020 -1HH plan-6 N20 0.020 +1HH plan-1 C1 0.020 +1HH plan-1 C10 0.020 +1HH plan-1 C11 0.020 +1HH plan-1 C14 0.020 +1HH plan-1 C7 0.020 +1HH plan-1 C8 0.020 +1HH plan-1 C9 0.020 +1HH plan-1 F13 0.020 +1HH plan-1 H1 0.020 +1HH plan-1 H3 0.020 +1HH plan-1 H4 0.020 +1HH plan-1 N20 0.020 +1HH plan-2 C21 0.020 +1HH plan-2 C22 0.020 +1HH plan-2 C24 0.020 +1HH plan-2 C25 0.020 +1HH plan-2 C26 0.020 +1HH plan-2 C27 0.020 +1HH plan-2 C29 0.020 +1HH plan-2 H12 0.020 +1HH plan-2 H13 0.020 +1HH plan-2 H14 0.020 +1HH plan-2 N28 0.020 +1HH plan-3 C5 0.020 +1HH plan-3 N19 0.020 +1HH plan-3 N6 0.020 +1HH plan-3 O4 0.020 +1HH plan-4 C21 0.020 +1HH plan-4 C22 0.020 +1HH plan-4 N20 0.020 +1HH plan-4 O23 0.020 +1HH plan-5 C5 0.020 +1HH plan-5 H10 0.020 +1HH plan-5 H9 0.020 +1HH plan-5 N19 0.020 +1HH plan-6 C21 0.020 +1HH plan-6 C7 0.020 +1HH plan-6 H11 0.020 +1HH plan-6 N20 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1HH ring-1 C8 YES +1HH ring-1 C9 YES +1HH ring-1 C11 YES +1HH ring-1 C14 YES +1HH ring-1 C7 YES +1HH ring-1 C10 YES +1HH ring-2 C3 NO +1HH ring-2 C5 NO +1HH ring-2 C2 NO +1HH ring-2 C1 NO +1HH ring-2 O4 NO +1HH ring-2 N6 NO +1HH ring-3 C22 YES +1HH ring-3 C24 YES +1HH ring-3 C25 YES +1HH ring-3 C26 YES +1HH ring-3 C27 YES +1HH ring-3 N28 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1HH SMILES ACDLabs 12.01 FC1C(N=C(OC1C(F)(F)F)N)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)C -1HH InChI InChI 1.03 InChI=1S/C19H14F5N5O2/c1-18(14(21)15(19(22,23)24)31-17(26)29-18)11-6-10(3-4-12(11)20)28-16(30)13-5-2-9(7-25)8-27-13/h2-6,8,14-15H,1H3,(H2,26,29)(H,28,30)/t14-,15+,18+/m0/s1 -1HH InChIKey InChI 1.03 UMHIFKHNODSZCU-HDMKZQKVSA-N -1HH SMILES_CANONICAL CACTVS 3.370 C[C@@]1(N=C(N)O[C@H]([C@@H]1F)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F -1HH SMILES CACTVS 3.370 C[C]1(N=C(N)O[CH]([CH]1F)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F -1HH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C[C@]1([C@H]([C@@H](OC(=N1)N)C(F)(F)F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N -1HH SMILES "OpenEye OEToolkits" 1.7.6 CC1(C(C(OC(=N1)N)C(F)(F)F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N +1HH SMILES ACDLabs 12.01 "FC1C(N=C(OC1C(F)(F)F)N)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)C" +1HH InChI InChI 1.03 "InChI=1S/C19H14F5N5O2/c1-18(14(21)15(19(22,23)24)31-17(26)29-18)11-6-10(3-4-12(11)20)28-16(30)13-5-2-9(7-25)8-27-13/h2-6,8,14-15H,1H3,(H2,26,29)(H,28,30)/t14-,15+,18+/m0/s1" +1HH InChIKey InChI 1.03 UMHIFKHNODSZCU-HDMKZQKVSA-N +1HH SMILES_CANONICAL CACTVS 3.370 "C[C@@]1(N=C(N)O[C@H]([C@@H]1F)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F" +1HH SMILES CACTVS 3.370 "C[C]1(N=C(N)O[CH]([CH]1F)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F" +1HH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@]1([C@H]([C@@H](OC(=N1)N)C(F)(F)F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N" +1HH SMILES "OpenEye OEToolkits" 1.7.6 "CC1(C(C(OC(=N1)N)C(F)(F)F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1HH acedrg 243 "dictionary generator" -1HH acedrg_database 11 "data source" -1HH rdkit 2017.03.2 "Chemoinformatics tool" -1HH refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1HH acedrg 326 "dictionary generator" +1HH acedrg_database 12 "data source" +1HH rdkit 2023.03.3 "Chemoinformatics tool" +1HH servalcat 0.4.120 'optimization tool' diff --git a/1/1HJ.cif b/1/1HJ.cif index f73277d34..f0c857bb5 100644 --- a/1/1HJ.cif +++ b/1/1HJ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,121 +7,173 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1HJ 1HJ N-{3-[(4S,6R)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide NON-POLYMER 45 30 . -# +1HJ 1HJ "N-{3-[(4S,6R)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide" NON-POLYMER 45 30 . + data_comp_1HJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1HJ C1 C CH1 0 14.480 40.550 -10.531 -1HJ C2 C CH2 0 15.954 40.487 -10.143 -1HJ O3 O O2 0 13.648 40.933 -9.388 -1HJ C4 C CR6 0 14.054 40.570 -8.150 -1HJ N5 N NRD6 0 15.226 39.976 -7.842 -1HJ C6 C CT 0 16.191 39.612 -8.903 -1HJ C7 C CR6 0 17.648 39.760 -8.424 -1HJ C8 C CR16 0 17.941 40.342 -7.186 -1HJ C9 C CR6 0 19.262 40.472 -6.768 -1HJ C10 C CR16 0 20.305 40.032 -7.573 -1HJ C11 C CR16 0 20.035 39.457 -8.805 -1HJ C12 C CR6 0 18.724 39.333 -9.209 -1HJ F13 F F 0 18.520 38.764 -10.420 -1HJ N14 N NH2 0 13.174 40.869 -7.199 -1HJ C15 C CH3 0 15.893 38.137 -9.215 -1HJ N16 N NH1 0 19.551 41.058 -5.510 -1HJ C17 C C 0 20.317 42.148 -5.248 -1HJ C18 C CR6 0 20.730 42.294 -3.805 -1HJ O19 O O 0 20.658 42.978 -6.088 -1HJ N20 N NRD6 0 19.939 41.727 -2.879 -1HJ C21 C CR16 0 20.284 41.844 -1.584 -1HJ C22 C CR6 0 21.423 42.533 -1.155 -1HJ C23 C CR16 0 22.231 43.121 -2.140 -1HJ C24 C CR16 0 21.881 43.000 -3.478 -1HJ C25 C CSP 0 21.720 42.613 0.252 -1HJ N26 N NSP 0 21.930 42.708 1.377 -1HJ C27 C CT 0 14.175 41.557 -11.619 -1HJ F28 F F 0 14.921 41.358 -12.708 -1HJ F29 F F 0 12.900 41.502 -12.010 -1HJ F30 F F 0 14.402 42.811 -11.221 -1HJ H1 H H 0 14.189 39.654 -10.843 -1HJ H2 H H 0 16.465 40.136 -10.900 -1HJ H3 H H 0 16.278 41.396 -9.962 -1HJ H4 H H 0 17.252 40.643 -6.633 -1HJ H5 H H 0 21.194 40.124 -7.283 -1HJ H6 H H 0 20.734 39.155 -9.358 -1HJ H7 H H 0 13.350 40.673 -6.363 -1HJ H8 H H 0 12.419 41.262 -7.406 -1HJ H9 H H 0 14.948 37.962 -9.096 -1HJ H10 H H 0 16.400 37.569 -8.618 -1HJ H11 H H 0 16.137 37.940 -10.131 -1HJ H12 H H 0 19.182 40.673 -4.814 -1HJ H13 H H 0 19.729 41.443 -0.934 -1HJ H14 H H 0 23.009 43.594 -1.894 -1HJ H15 H H 0 22.415 43.389 -4.145 +1HJ C1 C1 C CH1 0 -4.388 0.831 0.393 +1HJ C2 C2 C CH2 0 -2.918 0.359 0.382 +1HJ O3 O3 O O 0 -5.165 0.241 -0.697 +1HJ C4 C4 C CR6 0 -4.575 -0.285 -1.763 +1HJ N5 N5 N N20 0 -3.254 -0.374 -1.953 +1HJ C6 C6 C CT 0 -2.274 0.156 -1.000 +1HJ C7 C7 C CR6 0 -1.076 -0.825 -0.883 +1HJ C8 C8 C CR16 0 0.206 -0.406 -0.511 +1HJ C9 C9 C CR6 0 1.263 -1.315 -0.429 +1HJ C10 C10 C CR16 0 1.018 -2.671 -0.615 +1HJ C11 C11 C CR16 0 -0.239 -3.111 -0.969 +1HJ C12 C12 C CR6 0 -1.257 -2.193 -1.077 +1HJ F13 F13 F F 0 -2.479 -2.667 -1.412 +1HJ N14 N14 N NH2 0 -5.424 -0.755 -2.667 +1HJ C15 C15 C CH3 0 -1.849 1.496 -1.635 +1HJ N16 N16 N NH1 0 2.579 -0.925 -0.046 +1HJ C17 C17 C C 0 3.196 0.283 -0.149 +1HJ C18 C18 C CR6 0 4.395 0.462 0.752 +1HJ O19 O19 O O 0 2.805 1.205 -0.856 +1HJ N20 N20 N N20 0 4.776 -0.595 1.485 +1HJ C21 C21 C CR16 0 5.828 -0.454 2.288 +1HJ C22 C22 C CR6 0 6.544 0.741 2.399 +1HJ C23 C23 C CR16 0 6.134 1.825 1.635 +1HJ C24 C24 C CR16 0 5.049 1.687 0.802 +1HJ C25 C25 C CSP 0 7.673 0.830 3.285 +1HJ N26 N26 N NSP 0 8.569 0.901 3.991 +1HJ C27 C27 C CT 0 -5.157 0.477 1.658 +1HJ F28 F28 F F 0 -4.562 0.935 2.762 +1HJ F29 F29 F F 0 -6.387 0.992 1.645 +1HJ F30 F30 F F 0 -5.297 -0.842 1.811 +1HJ H1 H1 H H 0 -4.405 1.816 0.290 +1HJ H2 H2 H H 0 -2.865 -0.492 0.868 +1HJ H3 H3 H H 0 -2.382 1.007 0.890 +1HJ H4 H4 H H 0 0.372 0.500 -0.357 +1HJ H5 H5 H H 0 1.725 -3.286 -0.550 +1HJ H6 H6 H H 0 -0.404 -4.022 -1.123 +1HJ H7 H7 H H 0 -5.121 -1.120 -3.404 +1HJ H8 H8 H H 0 -6.289 -0.705 -2.535 +1HJ H9 H9 H H 0 -1.329 1.322 -2.436 +1HJ H10 H10 H H 0 -1.314 2.009 -1.008 +1HJ H11 H11 H H 0 -2.638 2.010 -1.873 +1HJ H12 H12 H H 0 3.072 -1.554 0.315 +1HJ H13 H13 H H 0 6.099 -1.198 2.804 +1HJ H14 H14 H H 0 6.593 2.648 1.683 +1HJ H15 H15 H H 0 4.761 2.406 0.283 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1HJ C1 C[6](C[6]C[6]HH)(O[6]C[6])(CF3)(H){1|C<3>,1|C<4>,1|N<2>,1|N<3>} +1HJ C2 C[6](C[6]C[6a]N[6]C)(C[6]O[6]CH)(H)2{3|C<3>} +1HJ O3 O[6](C[6]C[6]CH)(C[6]N[6]N){1|C<4>,2|H<1>} +1HJ C4 C[6](N[6]C[6])(O[6]C[6])(NHH){1|C<3>,1|H<1>,3|C<4>} +1HJ N5 N[6](C[6]C[6a]C[6]C)(C[6]O[6]N){1|C<4>,2|C<3>,2|H<1>} +1HJ C6 C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6])(CH3){1|C<4>,1|F<1>,1|N<3>,1|O<2>,2|C<3>,2|H<1>} +1HJ C7 C[6a](C[6]C[6]N[6]C)(C[6a]C[6a]F)(C[6a]C[6a]H){1|C<4>,1|N<3>,2|C<3>,3|H<1>} +1HJ C8 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>,1|N<2>,2|C<4>} +1HJ C9 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|C<4>,1|H<1>} +1HJ C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +1HJ C11 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +1HJ C12 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(F){1|C<3>,1|N<2>,2|C<4>,2|H<1>} +1HJ F13 F(C[6a]C[6a]2) +1HJ N14 N(C[6]N[6]O[6])(H)2 +1HJ C15 C(C[6]C[6a]C[6]N[6])(H)3 +1HJ N16 N(C[6a]C[6a]2)(CC[6a]O)(H) +1HJ C17 C(C[6a]C[6a]N[6a])(NC[6a]H)(O) +1HJ C18 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNO){1|C<3>,2|H<1>} +1HJ O19 O(CC[6a]N) +1HJ N20 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +1HJ C21 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +1HJ C22 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN){1|C<3>,1|H<1>} +1HJ C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +1HJ C24 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<2>,1|C<3>} +1HJ C25 C(C[6a]C[6a]2)(N) +1HJ N26 N(CC[6a]) +1HJ C27 C(C[6]C[6]O[6]H)(F)3 +1HJ F28 F(CC[6]FF) +1HJ F29 F(CC[6]FF) +1HJ F30 F(CC[6]FF) +1HJ H1 H(C[6]C[6]O[6]C) +1HJ H2 H(C[6]C[6]2H) +1HJ H3 H(C[6]C[6]2H) +1HJ H4 H(C[6a]C[6a]2) +1HJ H5 H(C[6a]C[6a]2) +1HJ H6 H(C[6a]C[6a]2) +1HJ H7 H(NC[6]H) +1HJ H8 H(NC[6]H) +1HJ H9 H(CC[6]HH) +1HJ H10 H(CC[6]HH) +1HJ H11 H(CC[6]HH) +1HJ H12 H(NC[6a]C) +1HJ H13 H(C[6a]C[6a]N[6a]) +1HJ H14 H(C[6a]C[6a]2) +1HJ H15 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1HJ C27 F28 SINGLE n 1.335 0.0100 1.335 0.0100 -1HJ C12 F13 SINGLE n 1.351 0.0200 1.351 0.0200 -1HJ C27 F29 SINGLE n 1.335 0.0100 1.335 0.0100 -1HJ C27 F30 SINGLE n 1.335 0.0100 1.335 0.0100 -1HJ C1 C27 SINGLE n 1.513 0.0115 1.513 0.0115 -1HJ C1 C2 SINGLE n 1.518 0.0123 1.518 0.0123 -1HJ C2 C6 SINGLE n 1.529 0.0100 1.529 0.0100 -1HJ C1 O3 SINGLE n 1.461 0.0128 1.461 0.0128 -1HJ C6 C15 SINGLE n 1.531 0.0100 1.531 0.0100 -1HJ C11 C12 DOUBLE y 1.374 0.0100 1.374 0.0100 -1HJ C7 C12 SINGLE y 1.388 0.0100 1.388 0.0100 -1HJ C10 C11 SINGLE y 1.385 0.0100 1.385 0.0100 -1HJ C6 C7 SINGLE n 1.529 0.0100 1.529 0.0100 -1HJ N5 C6 SINGLE n 1.466 0.0158 1.466 0.0158 -1HJ C7 C8 DOUBLE y 1.388 0.0100 1.388 0.0100 -1HJ O3 C4 SINGLE n 1.348 0.0194 1.348 0.0194 -1HJ C9 C10 DOUBLE y 1.388 0.0100 1.388 0.0100 -1HJ C4 N5 DOUBLE n 1.340 0.0200 1.340 0.0200 -1HJ C4 N14 SINGLE n 1.323 0.0200 1.323 0.0200 -1HJ C8 C9 SINGLE y 1.388 0.0100 1.388 0.0100 -1HJ C9 N16 SINGLE n 1.417 0.0100 1.417 0.0100 -1HJ C17 O19 DOUBLE n 1.228 0.0106 1.228 0.0106 -1HJ N16 C17 SINGLE n 1.352 0.0123 1.352 0.0123 -1HJ C17 C18 SINGLE n 1.503 0.0100 1.503 0.0100 -1HJ C18 C24 SINGLE y 1.385 0.0100 1.385 0.0100 -1HJ C18 N20 DOUBLE y 1.338 0.0100 1.338 0.0100 -1HJ C23 C24 DOUBLE y 1.383 0.0120 1.383 0.0120 -1HJ N20 C21 SINGLE y 1.338 0.0130 1.338 0.0130 -1HJ C22 C23 SINGLE y 1.399 0.0124 1.399 0.0124 -1HJ C21 C22 DOUBLE y 1.395 0.0100 1.395 0.0100 -1HJ C22 C25 SINGLE n 1.440 0.0102 1.440 0.0102 -1HJ C25 N26 TRIPLE n 1.149 0.0200 1.149 0.0200 -1HJ C1 H1 SINGLE n 1.089 0.0100 0.993 0.0200 -1HJ C2 H2 SINGLE n 1.089 0.0100 0.981 0.0161 -1HJ C2 H3 SINGLE n 1.089 0.0100 0.981 0.0161 -1HJ C8 H4 SINGLE n 1.082 0.0130 0.934 0.0100 -1HJ C10 H5 SINGLE n 1.082 0.0130 0.939 0.0128 -1HJ C11 H6 SINGLE n 1.082 0.0130 0.941 0.0167 -1HJ N14 H7 SINGLE n 1.016 0.0100 0.875 0.0200 -1HJ N14 H8 SINGLE n 1.016 0.0100 0.875 0.0200 -1HJ C15 H9 SINGLE n 1.089 0.0100 0.968 0.0100 -1HJ C15 H10 SINGLE n 1.089 0.0100 0.968 0.0100 -1HJ C15 H11 SINGLE n 1.089 0.0100 0.968 0.0100 -1HJ N16 H12 SINGLE n 1.016 0.0100 0.876 0.0200 -1HJ C21 H13 SINGLE n 1.082 0.0130 0.945 0.0109 -1HJ C23 H14 SINGLE n 1.082 0.0130 0.943 0.0178 -1HJ C24 H15 SINGLE n 1.082 0.0130 0.939 0.0148 +1HJ C27 F28 SINGLE n 1.335 0.0101 1.335 0.0101 +1HJ C12 F13 SINGLE n 1.353 0.0200 1.353 0.0200 +1HJ C27 F29 SINGLE n 1.335 0.0101 1.335 0.0101 +1HJ C27 F30 SINGLE n 1.335 0.0101 1.335 0.0101 +1HJ C1 C27 SINGLE n 1.517 0.0118 1.517 0.0118 +1HJ C1 C2 SINGLE n 1.534 0.0100 1.534 0.0100 +1HJ C2 C6 SINGLE n 1.526 0.0100 1.526 0.0100 +1HJ C1 O3 SINGLE n 1.458 0.0117 1.458 0.0117 +1HJ C6 C15 SINGLE n 1.530 0.0109 1.530 0.0109 +1HJ C11 C12 DOUBLE y 1.377 0.0100 1.377 0.0100 +1HJ C7 C12 SINGLE y 1.389 0.0100 1.389 0.0100 +1HJ C10 C11 SINGLE y 1.381 0.0107 1.381 0.0107 +1HJ C6 C7 SINGLE n 1.536 0.0111 1.536 0.0111 +1HJ N5 C6 SINGLE n 1.461 0.0100 1.461 0.0100 +1HJ C7 C8 DOUBLE y 1.391 0.0100 1.391 0.0100 +1HJ O3 C4 SINGLE n 1.316 0.0200 1.316 0.0200 +1HJ C9 C10 DOUBLE y 1.389 0.0105 1.389 0.0105 +1HJ C4 N5 DOUBLE n 1.322 0.0200 1.322 0.0200 +1HJ C4 N14 SINGLE n 1.322 0.0152 1.322 0.0152 +1HJ C8 C9 SINGLE y 1.391 0.0100 1.391 0.0100 +1HJ C9 N16 SINGLE n 1.417 0.0100 1.417 0.0100 +1HJ C17 O19 DOUBLE n 1.224 0.0100 1.224 0.0100 +1HJ N16 C17 SINGLE n 1.350 0.0115 1.350 0.0115 +1HJ C17 C18 SINGLE n 1.503 0.0100 1.503 0.0100 +1HJ C18 C24 SINGLE y 1.385 0.0100 1.385 0.0100 +1HJ C18 N20 DOUBLE y 1.338 0.0100 1.338 0.0100 +1HJ C23 C24 DOUBLE y 1.377 0.0100 1.377 0.0100 +1HJ N20 C21 SINGLE y 1.330 0.0100 1.330 0.0100 +1HJ C22 C23 SINGLE y 1.390 0.0100 1.390 0.0100 +1HJ C21 C22 DOUBLE y 1.399 0.0107 1.399 0.0107 +1HJ C22 C25 SINGLE n 1.438 0.0100 1.438 0.0100 +1HJ C25 N26 TRIPLE n 1.143 0.0104 1.143 0.0104 +1HJ C1 H1 SINGLE n 1.092 0.0100 0.990 0.0156 +1HJ C2 H2 SINGLE n 1.092 0.0100 0.980 0.0200 +1HJ C2 H3 SINGLE n 1.092 0.0100 0.980 0.0200 +1HJ C8 H4 SINGLE n 1.085 0.0150 0.936 0.0100 +1HJ C10 H5 SINGLE n 1.085 0.0150 0.940 0.0138 +1HJ C11 H6 SINGLE n 1.085 0.0150 0.938 0.0142 +1HJ N14 H7 SINGLE n 1.013 0.0120 0.875 0.0200 +1HJ N14 H8 SINGLE n 1.013 0.0120 0.875 0.0200 +1HJ C15 H9 SINGLE n 1.092 0.0100 0.970 0.0148 +1HJ C15 H10 SINGLE n 1.092 0.0100 0.970 0.0148 +1HJ C15 H11 SINGLE n 1.092 0.0100 0.970 0.0148 +1HJ N16 H12 SINGLE n 1.013 0.0120 0.873 0.0200 +1HJ C21 H13 SINGLE n 1.085 0.0150 0.944 0.0108 +1HJ C23 H14 SINGLE n 1.085 0.0150 0.943 0.0163 +1HJ C24 H15 SINGLE n 1.085 0.0150 0.933 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -130,85 +181,86 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1HJ C27 C1 C2 113.422 1.50 -1HJ C27 C1 O3 105.551 1.50 -1HJ C27 C1 H1 108.295 1.50 -1HJ C2 C1 O3 110.117 1.70 -1HJ C2 C1 H1 108.575 1.50 -1HJ O3 C1 H1 107.785 2.18 -1HJ C1 C2 C6 111.124 1.57 -1HJ C1 C2 H2 109.454 1.50 -1HJ C1 C2 H3 109.454 1.50 -1HJ C6 C2 H2 109.791 1.50 -1HJ C6 C2 H3 109.791 1.50 -1HJ H2 C2 H3 108.019 1.50 -1HJ C1 O3 C4 119.296 2.75 -1HJ O3 C4 N5 127.326 2.43 -1HJ O3 C4 N14 112.583 1.72 -1HJ N5 C4 N14 120.092 1.93 -1HJ C6 N5 C4 118.328 2.71 -1HJ C2 C6 C15 111.163 2.25 -1HJ C2 C6 C7 112.164 2.36 -1HJ C2 C6 N5 112.961 3.00 -1HJ C15 C6 C7 109.817 1.60 -1HJ C15 C6 N5 106.943 1.50 -1HJ C7 C6 N5 110.460 2.74 -1HJ C12 C7 C6 120.542 1.50 -1HJ C12 C7 C8 118.915 1.66 -1HJ C6 C7 C8 120.542 1.50 -1HJ C7 C8 C9 119.303 1.50 -1HJ C7 C8 H4 120.063 1.50 -1HJ C9 C8 H4 120.634 1.50 -1HJ C10 C9 C8 120.147 2.01 -1HJ C10 C9 N16 119.774 2.93 -1HJ C8 C9 N16 120.080 3.00 -1HJ C11 C10 C9 120.192 1.50 -1HJ C11 C10 H5 119.874 1.50 -1HJ C9 C10 H5 119.935 1.50 -1HJ C12 C11 C10 118.676 1.50 -1HJ C12 C11 H6 120.520 1.50 -1HJ C10 C11 H6 120.804 1.50 -1HJ F13 C12 C11 117.947 1.50 -1HJ F13 C12 C7 119.285 1.50 -1HJ C11 C12 C7 122.768 1.50 -1HJ C4 N14 H7 119.889 1.50 -1HJ C4 N14 H8 119.889 1.50 -1HJ H7 N14 H8 120.221 2.14 -1HJ C6 C15 H9 109.404 1.50 -1HJ C6 C15 H10 109.404 1.50 -1HJ C6 C15 H11 109.404 1.50 -1HJ H9 C15 H10 109.460 1.50 -1HJ H9 C15 H11 109.460 1.50 -1HJ H10 C15 H11 109.460 1.50 -1HJ C9 N16 C17 128.122 1.50 -1HJ C9 N16 H12 116.320 1.66 -1HJ C17 N16 H12 115.558 1.81 -1HJ O19 C17 N16 125.177 1.50 -1HJ O19 C17 C18 121.024 1.50 -1HJ N16 C17 C18 113.799 1.50 -1HJ C17 C18 C24 119.732 1.50 -1HJ C17 C18 N20 117.075 1.50 -1HJ C24 C18 N20 123.193 1.50 -1HJ C18 N20 C21 117.532 1.50 -1HJ N20 C21 C22 123.009 1.50 -1HJ N20 C21 H13 118.421 1.50 -1HJ C22 C21 H13 118.570 1.50 -1HJ C23 C22 C21 117.629 1.50 -1HJ C23 C22 C25 122.884 1.50 -1HJ C21 C22 C25 119.486 3.00 -1HJ C24 C23 C22 119.753 1.50 -1HJ C24 C23 H14 120.178 1.50 -1HJ C22 C23 H14 120.069 1.50 -1HJ C18 C24 C23 118.884 1.50 -1HJ C18 C24 H15 120.720 1.50 -1HJ C23 C24 H15 120.395 1.50 -1HJ C22 C25 N26 177.968 1.50 -1HJ F28 C27 F29 106.819 1.50 -1HJ F28 C27 F30 106.819 1.50 -1HJ F28 C27 C1 112.082 1.50 -1HJ F29 C27 F30 106.819 1.50 -1HJ F29 C27 C1 112.082 1.50 -1HJ F30 C27 C1 112.082 1.50 +1HJ C27 C1 C2 113.274 1.50 +1HJ C27 C1 O3 105.536 2.18 +1HJ C27 C1 H1 108.018 1.50 +1HJ C2 C1 O3 110.316 2.09 +1HJ C2 C1 H1 108.642 1.50 +1HJ O3 C1 H1 108.291 3.00 +1HJ C1 C2 C6 111.120 2.93 +1HJ C1 C2 H2 109.424 1.50 +1HJ C1 C2 H3 109.424 1.50 +1HJ C6 C2 H2 109.441 1.50 +1HJ C6 C2 H3 109.441 1.50 +1HJ H2 C2 H3 108.004 1.50 +1HJ C1 O3 C4 119.134 3.00 +1HJ O3 C4 N5 127.450 3.00 +1HJ O3 C4 N14 112.331 2.83 +1HJ N5 C4 N14 120.220 3.00 +1HJ C6 N5 C4 118.677 3.00 +1HJ C2 C6 C15 110.770 3.00 +1HJ C2 C6 C7 111.609 1.50 +1HJ C2 C6 N5 110.218 1.70 +1HJ C15 C6 C7 109.446 2.20 +1HJ C15 C6 N5 107.075 1.50 +1HJ C7 C6 N5 110.412 1.74 +1HJ C12 C7 C6 120.374 1.50 +1HJ C12 C7 C8 118.942 2.58 +1HJ C6 C7 C8 120.685 1.52 +1HJ C7 C8 C9 119.270 1.50 +1HJ C7 C8 H4 120.302 1.50 +1HJ C9 C8 H4 120.428 1.50 +1HJ C10 C9 C8 119.954 3.00 +1HJ C10 C9 N16 119.864 3.00 +1HJ C8 C9 N16 120.182 3.00 +1HJ C11 C10 C9 120.204 1.50 +1HJ C11 C10 H5 119.905 1.50 +1HJ C9 C10 H5 119.887 1.50 +1HJ C12 C11 C10 118.684 1.50 +1HJ C12 C11 H6 120.422 1.50 +1HJ C10 C11 H6 120.895 1.50 +1HJ F13 C12 C11 117.967 1.50 +1HJ F13 C12 C7 119.082 1.50 +1HJ C11 C12 C7 122.951 1.50 +1HJ C4 N14 H7 119.882 2.84 +1HJ C4 N14 H8 119.882 2.84 +1HJ H7 N14 H8 120.237 3.00 +1HJ C6 C15 H9 109.462 1.50 +1HJ C6 C15 H10 109.462 1.50 +1HJ C6 C15 H11 109.462 1.50 +1HJ H9 C15 H10 109.419 1.50 +1HJ H9 C15 H11 109.419 1.50 +1HJ H10 C15 H11 109.419 1.50 +1HJ C9 N16 C17 127.949 1.50 +1HJ C9 N16 H12 116.376 3.00 +1HJ C17 N16 H12 115.675 3.00 +1HJ O19 C17 N16 125.063 1.50 +1HJ O19 C17 C18 120.979 1.50 +1HJ N16 C17 C18 113.958 1.50 +1HJ C17 C18 C24 119.691 1.50 +1HJ C17 C18 N20 117.154 1.50 +1HJ C24 C18 N20 123.154 1.50 +1HJ C18 N20 C21 116.859 1.50 +1HJ N20 C21 C22 122.636 1.50 +1HJ N20 C21 H13 118.344 1.50 +1HJ C22 C21 H13 119.020 1.50 +1HJ C23 C22 C21 118.749 1.50 +1HJ C23 C22 C25 121.287 1.50 +1HJ C21 C22 C25 119.964 1.50 +1HJ C24 C23 C22 119.826 1.50 +1HJ C24 C23 H14 119.812 1.50 +1HJ C22 C23 H14 120.362 1.50 +1HJ C18 C24 C23 118.775 1.50 +1HJ C18 C24 H15 120.715 1.50 +1HJ C23 C24 H15 120.510 1.50 +1HJ C22 C25 N26 180.000 3.00 +1HJ F28 C27 F29 106.932 1.50 +1HJ F28 C27 F30 106.932 1.50 +1HJ F28 C27 C1 112.099 1.58 +1HJ F29 C27 F30 106.932 1.50 +1HJ F29 C27 C1 112.099 1.58 +1HJ F30 C27 C1 112.099 1.58 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -219,32 +271,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1HJ sp3_sp3_4 C27 C1 C2 C6 -60.000 10.0 3 -1HJ sp3_sp3_29 C27 C1 O3 C4 180.000 10.0 3 -1HJ sp3_sp3_19 C2 C1 C27 F28 180.000 10.0 3 -1HJ const_sp2_sp2_6 C10 C11 C12 F13 180.000 5.0 2 -1HJ sp2_sp2_15 O19 C17 N16 C9 0.000 5.0 2 -1HJ sp2_sp2_19 O19 C17 C18 C24 0.000 5.0 2 -1HJ const_44 C17 C18 N20 C21 180.000 10.0 2 -1HJ const_23 C17 C18 C24 C23 180.000 10.0 2 -1HJ const_37 C22 C21 N20 C18 0.000 10.0 2 -1HJ sp3_sp3_11 C1 C2 C6 C15 60.000 10.0 3 -1HJ const_34 N20 C21 C22 C25 180.000 10.0 2 -1HJ const_31 C25 C22 C23 C24 180.000 10.0 2 -1HJ other_tor_1 N26 C25 C22 C23 90.000 10.0 1 -1HJ const_25 C22 C23 C24 C18 0.000 10.0 2 -1HJ sp2_sp2_4 N14 C4 O3 C1 180.000 5.0 2 -1HJ sp2_sp2_5 O3 C4 N14 H7 180.000 5.0 2 -1HJ sp2_sp2_2 N14 C4 N5 C6 180.000 5.0 2 -1HJ sp2_sp3_2 C4 N5 C6 C15 120.000 10.0 6 -1HJ sp3_sp3_31 H9 C15 C6 C2 180.000 10.0 3 -1HJ sp2_sp3_5 C12 C7 C6 C15 -90.000 10.0 6 -1HJ const_sp2_sp2_4 F13 C12 C7 C6 0.000 5.0 2 -1HJ const_39 C12 C7 C8 C9 0.000 10.0 2 -1HJ const_18 C7 C8 C9 N16 180.000 10.0 2 -1HJ sp2_sp2_9 C10 C9 N16 C17 180.000 5.0 2 -1HJ const_14 C11 C10 C9 N16 180.000 10.0 2 -1HJ const_sp2_sp2_9 C9 C10 C11 C12 0.000 5.0 2 +1HJ sp3_sp3_1 C27 C1 C2 C6 -60.000 10.0 3 +1HJ sp2_sp3_1 C27 C1 O3 C4 180.000 20.0 3 +1HJ sp3_sp3_2 C2 C1 C27 F28 180.000 10.0 3 +1HJ const_0 C10 C11 C12 F13 180.000 0.0 1 +1HJ sp2_sp2_1 O19 C17 N16 C9 0.000 5.0 2 +1HJ sp2_sp2_2 O19 C17 C18 C24 0.000 5.0 2 +1HJ const_1 C17 C18 N20 C21 180.000 0.0 1 +1HJ const_2 C17 C18 C24 C23 180.000 0.0 1 +1HJ const_3 C22 C21 N20 C18 0.000 0.0 1 +1HJ sp3_sp3_3 C1 C2 C6 C15 60.000 10.0 3 +1HJ const_4 N20 C21 C22 C25 180.000 0.0 1 +1HJ const_5 C25 C22 C23 C24 180.000 0.0 1 +1HJ const_6 C22 C23 C24 C18 0.000 0.0 1 +1HJ sp2_sp2_3 N14 C4 O3 C1 180.000 5.0 1 +1HJ sp2_sp2_4 O3 C4 N14 H7 180.000 5.0 2 +1HJ sp2_sp2_5 N14 C4 N5 C6 180.000 5.0 1 +1HJ sp2_sp3_2 C4 N5 C6 C15 120.000 20.0 6 +1HJ sp3_sp3_4 H9 C15 C6 C2 180.000 10.0 3 +1HJ sp2_sp3_3 C12 C7 C6 C15 -90.000 20.0 6 +1HJ const_7 F13 C12 C7 C6 0.000 0.0 1 +1HJ const_8 C12 C7 C8 C9 0.000 0.0 1 +1HJ const_9 C7 C8 C9 N16 180.000 0.0 1 +1HJ sp2_sp2_6 C10 C9 N16 C17 180.000 5.0 2 +1HJ const_10 C11 C10 C9 N16 180.000 0.0 1 +1HJ const_11 C9 C10 C11 C12 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -253,72 +305,99 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1HJ chir_1 C1 O3 C27 C2 negative -1HJ chir_2 C6 N5 C7 C2 positive -1HJ chir_3 C27 F28 F29 F30 both +1HJ chir_1 C1 O3 C27 C2 negative +1HJ chir_2 C6 N5 C7 C2 positive +1HJ chir_3 C27 F28 F29 F30 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1HJ plan-1 C10 0.020 -1HJ plan-1 C11 0.020 -1HJ plan-1 C12 0.020 -1HJ plan-1 C6 0.020 -1HJ plan-1 C7 0.020 -1HJ plan-1 C8 0.020 -1HJ plan-1 C9 0.020 -1HJ plan-1 F13 0.020 -1HJ plan-1 H4 0.020 -1HJ plan-1 H5 0.020 -1HJ plan-1 H6 0.020 -1HJ plan-1 N16 0.020 -1HJ plan-2 C17 0.020 -1HJ plan-2 C18 0.020 -1HJ plan-2 C21 0.020 -1HJ plan-2 C22 0.020 -1HJ plan-2 C23 0.020 -1HJ plan-2 C24 0.020 -1HJ plan-2 C25 0.020 -1HJ plan-2 H13 0.020 -1HJ plan-2 H14 0.020 -1HJ plan-2 H15 0.020 -1HJ plan-2 N20 0.020 -1HJ plan-3 C4 0.020 -1HJ plan-3 N14 0.020 -1HJ plan-3 N5 0.020 -1HJ plan-3 O3 0.020 -1HJ plan-4 C4 0.020 -1HJ plan-4 H7 0.020 -1HJ plan-4 H8 0.020 -1HJ plan-4 N14 0.020 -1HJ plan-5 C17 0.020 -1HJ plan-5 C9 0.020 -1HJ plan-5 H12 0.020 -1HJ plan-5 N16 0.020 -1HJ plan-6 C17 0.020 -1HJ plan-6 C18 0.020 -1HJ plan-6 N16 0.020 -1HJ plan-6 O19 0.020 +1HJ plan-1 C10 0.020 +1HJ plan-1 C11 0.020 +1HJ plan-1 C12 0.020 +1HJ plan-1 C6 0.020 +1HJ plan-1 C7 0.020 +1HJ plan-1 C8 0.020 +1HJ plan-1 C9 0.020 +1HJ plan-1 F13 0.020 +1HJ plan-1 H4 0.020 +1HJ plan-1 H5 0.020 +1HJ plan-1 H6 0.020 +1HJ plan-1 N16 0.020 +1HJ plan-2 C17 0.020 +1HJ plan-2 C18 0.020 +1HJ plan-2 C21 0.020 +1HJ plan-2 C22 0.020 +1HJ plan-2 C23 0.020 +1HJ plan-2 C24 0.020 +1HJ plan-2 C25 0.020 +1HJ plan-2 H13 0.020 +1HJ plan-2 H14 0.020 +1HJ plan-2 H15 0.020 +1HJ plan-2 N20 0.020 +1HJ plan-3 C4 0.020 +1HJ plan-3 N14 0.020 +1HJ plan-3 N5 0.020 +1HJ plan-3 O3 0.020 +1HJ plan-4 C4 0.020 +1HJ plan-4 H7 0.020 +1HJ plan-4 H8 0.020 +1HJ plan-4 N14 0.020 +1HJ plan-5 C17 0.020 +1HJ plan-5 C9 0.020 +1HJ plan-5 H12 0.020 +1HJ plan-5 N16 0.020 +1HJ plan-6 C17 0.020 +1HJ plan-6 C18 0.020 +1HJ plan-6 N16 0.020 +1HJ plan-6 O19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1HJ ring-1 C1 NO +1HJ ring-1 C2 NO +1HJ ring-1 O3 NO +1HJ ring-1 C4 NO +1HJ ring-1 N5 NO +1HJ ring-1 C6 NO +1HJ ring-2 C7 YES +1HJ ring-2 C8 YES +1HJ ring-2 C9 YES +1HJ ring-2 C10 YES +1HJ ring-2 C11 YES +1HJ ring-2 C12 YES +1HJ ring-3 C18 YES +1HJ ring-3 N20 YES +1HJ ring-3 C21 YES +1HJ ring-3 C22 YES +1HJ ring-3 C23 YES +1HJ ring-3 C24 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1HJ SMILES ACDLabs 12.01 FC(F)(F)C3OC(=NC(c2cc(NC(=O)c1ncc(C#N)cc1)ccc2F)(C)C3)N -1HJ InChI InChI 1.03 InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18+/m1/s1 -1HJ InChIKey InChI 1.03 MELQHVBGGSKVJQ-QAPCUYQASA-N -1HJ SMILES_CANONICAL CACTVS 3.370 C[C@]1(C[C@@H](OC(=N1)N)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F -1HJ SMILES CACTVS 3.370 C[C]1(C[CH](OC(=N1)N)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F -1HJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C[C@]1(C[C@@H](OC(=N1)N)C(F)(F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N -1HJ SMILES "OpenEye OEToolkits" 1.7.6 CC1(CC(OC(=N1)N)C(F)(F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N +1HJ SMILES ACDLabs 12.01 "FC(F)(F)C3OC(=NC(c2cc(NC(=O)c1ncc(C#N)cc1)ccc2F)(C)C3)N" +1HJ InChI InChI 1.03 "InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18+/m1/s1" +1HJ InChIKey InChI 1.03 MELQHVBGGSKVJQ-QAPCUYQASA-N +1HJ SMILES_CANONICAL CACTVS 3.370 "C[C@]1(C[C@@H](OC(=N1)N)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F" +1HJ SMILES CACTVS 3.370 "C[C]1(C[CH](OC(=N1)N)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F" +1HJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@]1(C[C@@H](OC(=N1)N)C(F)(F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N" +1HJ SMILES "OpenEye OEToolkits" 1.7.6 "CC1(CC(OC(=N1)N)C(F)(F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1HJ acedrg 243 "dictionary generator" -1HJ acedrg_database 11 "data source" -1HJ rdkit 2017.03.2 "Chemoinformatics tool" -1HJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1HJ acedrg 326 "dictionary generator" +1HJ acedrg_database 12 "data source" +1HJ rdkit 2023.03.3 "Chemoinformatics tool" +1HJ servalcat 0.4.120 'optimization tool' diff --git a/1/1HL.cif b/1/1HL.cif index 36e7d8bbd..837269111 100644 --- a/1/1HL.cif +++ b/1/1HL.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,121 +7,173 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1HL 1HL N-{3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide NON-POLYMER 45 30 . -# +1HL 1HL "N-{3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide" NON-POLYMER 45 30 . + data_comp_1HL -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1HL C1 C CH1 0 -15.719 -41.847 -10.032 -1HL C2 C CH2 0 -16.031 -40.389 -10.348 -1HL O3 O O2 0 -14.722 -41.952 -8.963 -1HL C4 C CR6 0 -14.636 -40.945 -8.062 -1HL N5 N NRD6 0 -15.369 -39.811 -8.067 -1HL C6 C CT 0 -16.420 -39.603 -9.088 -1HL C7 C CR6 0 -17.819 -39.980 -8.563 -1HL C8 C CR16 0 -17.976 -40.568 -7.304 -1HL C9 C CR6 0 -19.244 -40.905 -6.840 -1HL C10 C CR16 0 -20.370 -40.663 -7.618 -1HL C11 C CR16 0 -20.235 -40.082 -8.869 -1HL C12 C CR6 0 -18.975 -39.752 -9.318 -1HL F13 F F 0 -18.903 -39.189 -10.547 -1HL N14 N NH2 0 -13.714 -41.152 -7.127 -1HL C15 C CH3 0 -16.368 -38.099 -9.395 -1HL N16 N NH1 0 -19.383 -41.496 -5.559 -1HL C17 C C 0 -19.759 -42.763 -5.254 -1HL C18 C CR6 0 -20.198 -42.956 -3.826 -1HL O19 O O 0 -19.753 -43.707 -6.040 -1HL N20 N NRD6 0 -19.488 -42.328 -2.874 -1HL C21 C CR16 0 -19.863 -42.487 -1.592 -1HL C22 C CR6 0 -20.950 -43.276 -1.204 -1HL C23 C CR16 0 -21.673 -43.924 -2.218 -1HL C24 C CR16 0 -21.292 -43.762 -3.542 -1HL C25 C CSP 0 -21.283 -43.394 0.193 -1HL N26 N NSP 0 -21.509 -43.482 1.316 -1HL C27 C CT 0 -15.151 -42.620 -11.203 -1HL F28 F F 0 -14.993 -43.915 -10.919 -1HL F29 F F 0 -15.942 -42.555 -12.277 -1HL F30 F F 0 -13.956 -42.158 -11.577 -1HL H1 H H 0 -16.550 -42.297 -9.730 -1HL H2 H H 0 -15.241 -39.974 -10.757 -1HL H3 H H 0 -16.755 -40.353 -11.005 -1HL H4 H H 0 -17.232 -40.737 -6.767 -1HL H5 H H 0 -21.221 -40.893 -7.296 -1HL H6 H H 0 -20.990 -39.915 -9.405 -1HL H7 H H 0 -13.585 -40.555 -6.499 -1HL H8 H H 0 -13.235 -41.886 -7.137 -1HL H9 H H 0 -15.450 -37.793 -9.368 -1HL H10 H H 0 -16.887 -37.615 -8.736 -1HL H11 H H 0 -16.732 -37.933 -10.277 -1HL H12 H H 0 -19.194 -40.977 -4.877 -1HL H13 H H 0 -19.365 -42.044 -0.921 -1HL H14 H H 0 -22.413 -44.465 -1.999 -1HL H15 H H 0 -21.766 -44.189 -4.230 +1HL C1 C1 C CH1 0 -3.821 0.215 -1.160 +1HL C2 C2 C CH2 0 -2.322 0.360 -0.811 +1HL O3 O3 O O 0 -4.159 0.793 -2.463 +1HL C4 C4 C CR6 0 -3.240 1.305 -3.270 +1HL N5 N5 N N20 0 -1.961 1.529 -2.950 +1HL C6 C6 C CT 0 -1.454 1.377 -1.582 +1HL C7 C7 C CR6 0 0.056 0.998 -1.600 +1HL C8 C8 C CR16 0 0.649 0.271 -0.563 +1HL C9 C9 C CR6 0 1.995 -0.088 -0.609 +1HL C10 C10 C CR16 0 2.797 0.388 -1.638 +1HL C11 C11 C CR16 0 2.243 1.116 -2.671 +1HL C12 C12 C CR6 0 0.900 1.418 -2.627 +1HL F13 F13 F F 0 0.399 2.151 -3.649 +1HL N14 N14 N NH2 0 -3.702 1.596 -4.479 +1HL C15 C15 C CH3 0 -1.518 2.788 -0.971 +1HL N16 N16 N NH1 0 2.573 -0.826 0.464 +1HL C17 C17 C C 0 1.994 -1.758 1.270 +1HL C18 C18 C CR6 0 2.688 -1.993 2.591 +1HL O19 O19 O O 0 0.949 -2.344 1.008 +1HL N20 N20 N N20 0 3.807 -1.294 2.832 +1HL C21 C21 C CR16 0 4.425 -1.487 3.996 +1HL C22 C22 C CR6 0 3.956 -2.377 4.967 +1HL C23 C23 C CR16 0 2.794 -3.086 4.701 +1HL C24 C24 C CR16 0 2.149 -2.892 3.502 +1HL C25 C25 C CSP 0 4.669 -2.541 6.205 +1HL N26 N26 N NSP 0 5.235 -2.672 7.189 +1HL C27 C27 C CT 0 -4.788 0.833 -0.155 +1HL F28 F28 F F 0 -4.638 2.153 -0.039 +1HL F29 F29 F F 0 -6.057 0.626 -0.511 +1HL F30 F30 F F 0 -4.651 0.316 1.069 +1HL H1 H1 H H 0 -4.031 -0.751 -1.219 +1HL H2 H2 H H 0 -1.927 -0.526 -0.944 +1HL H3 H3 H H 0 -2.244 0.552 0.149 +1HL H4 H4 H H 0 0.125 -0.029 0.149 +1HL H5 H5 H H 0 3.708 0.158 -1.665 +1HL H6 H6 H H 0 2.772 1.412 -3.387 +1HL H7 H7 H H 0 -3.166 1.938 -5.082 +1HL H8 H8 H H 0 -4.542 1.449 -4.682 +1HL H9 H9 H H 0 -0.951 3.387 -1.482 +1HL H10 H10 H H 0 -1.210 2.760 -0.051 +1HL H11 H11 H H 0 -2.431 3.113 -0.997 +1HL H12 H12 H H 0 3.418 -0.660 0.630 +1HL H13 H13 H H 0 5.215 -1.000 4.168 +1HL H14 H14 H H 0 2.446 -3.696 5.331 +1HL H15 H15 H H 0 1.368 -3.362 3.308 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1HL C1 C[6](C[6]C[6]HH)(O[6]C[6])(CF3)(H){1|C<3>,1|C<4>,1|N<2>,1|N<3>} +1HL C2 C[6](C[6]C[6a]N[6]C)(C[6]O[6]CH)(H)2{3|C<3>} +1HL O3 O[6](C[6]C[6]CH)(C[6]N[6]N){1|C<4>,2|H<1>} +1HL C4 C[6](N[6]C[6])(O[6]C[6])(NHH){1|C<3>,1|H<1>,3|C<4>} +1HL N5 N[6](C[6]C[6a]C[6]C)(C[6]O[6]N){1|C<4>,2|C<3>,2|H<1>} +1HL C6 C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6])(CH3){1|C<4>,1|F<1>,1|N<3>,1|O<2>,2|C<3>,2|H<1>} +1HL C7 C[6a](C[6]C[6]N[6]C)(C[6a]C[6a]F)(C[6a]C[6a]H){1|C<4>,1|N<3>,2|C<3>,3|H<1>} +1HL C8 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>,1|N<2>,2|C<4>} +1HL C9 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|C<4>,1|H<1>} +1HL C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +1HL C11 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +1HL C12 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(F){1|C<3>,1|N<2>,2|C<4>,2|H<1>} +1HL F13 F(C[6a]C[6a]2) +1HL N14 N(C[6]N[6]O[6])(H)2 +1HL C15 C(C[6]C[6a]C[6]N[6])(H)3 +1HL N16 N(C[6a]C[6a]2)(CC[6a]O)(H) +1HL C17 C(C[6a]C[6a]N[6a])(NC[6a]H)(O) +1HL C18 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNO){1|C<3>,2|H<1>} +1HL O19 O(CC[6a]N) +1HL N20 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +1HL C21 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +1HL C22 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN){1|C<3>,1|H<1>} +1HL C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +1HL C24 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<2>,1|C<3>} +1HL C25 C(C[6a]C[6a]2)(N) +1HL N26 N(CC[6a]) +1HL C27 C(C[6]C[6]O[6]H)(F)3 +1HL F28 F(CC[6]FF) +1HL F29 F(CC[6]FF) +1HL F30 F(CC[6]FF) +1HL H1 H(C[6]C[6]O[6]C) +1HL H2 H(C[6]C[6]2H) +1HL H3 H(C[6]C[6]2H) +1HL H4 H(C[6a]C[6a]2) +1HL H5 H(C[6a]C[6a]2) +1HL H6 H(C[6a]C[6a]2) +1HL H7 H(NC[6]H) +1HL H8 H(NC[6]H) +1HL H9 H(CC[6]HH) +1HL H10 H(CC[6]HH) +1HL H11 H(CC[6]HH) +1HL H12 H(NC[6a]C) +1HL H13 H(C[6a]C[6a]N[6a]) +1HL H14 H(C[6a]C[6a]2) +1HL H15 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1HL C27 F29 SINGLE n 1.335 0.0100 1.335 0.0100 -1HL C27 F30 SINGLE n 1.335 0.0100 1.335 0.0100 -1HL C12 F13 SINGLE n 1.351 0.0200 1.351 0.0200 -1HL C27 F28 SINGLE n 1.335 0.0100 1.335 0.0100 -1HL C1 C27 SINGLE n 1.513 0.0115 1.513 0.0115 -1HL C1 C2 SINGLE n 1.518 0.0123 1.518 0.0123 -1HL C2 C6 SINGLE n 1.529 0.0100 1.529 0.0100 -1HL C11 C12 DOUBLE y 1.374 0.0100 1.374 0.0100 -1HL C7 C12 SINGLE y 1.388 0.0100 1.388 0.0100 -1HL C6 C15 SINGLE n 1.531 0.0100 1.531 0.0100 -1HL C1 O3 SINGLE n 1.461 0.0128 1.461 0.0128 -1HL C10 C11 SINGLE y 1.385 0.0100 1.385 0.0100 -1HL C6 C7 SINGLE n 1.529 0.0100 1.529 0.0100 -1HL N5 C6 SINGLE n 1.466 0.0158 1.466 0.0158 -1HL C7 C8 DOUBLE y 1.388 0.0100 1.388 0.0100 -1HL O3 C4 SINGLE n 1.348 0.0194 1.348 0.0194 -1HL C9 C10 DOUBLE y 1.388 0.0100 1.388 0.0100 -1HL C4 N5 DOUBLE n 1.340 0.0200 1.340 0.0200 -1HL C4 N14 SINGLE n 1.323 0.0200 1.323 0.0200 -1HL C8 C9 SINGLE y 1.388 0.0100 1.388 0.0100 -1HL C9 N16 SINGLE n 1.417 0.0100 1.417 0.0100 -1HL C17 O19 DOUBLE n 1.228 0.0106 1.228 0.0106 -1HL N16 C17 SINGLE n 1.352 0.0123 1.352 0.0123 -1HL C17 C18 SINGLE n 1.503 0.0100 1.503 0.0100 -1HL C18 C24 SINGLE y 1.385 0.0100 1.385 0.0100 -1HL C18 N20 DOUBLE y 1.338 0.0100 1.338 0.0100 -1HL C23 C24 DOUBLE y 1.383 0.0120 1.383 0.0120 -1HL N20 C21 SINGLE y 1.338 0.0130 1.338 0.0130 -1HL C22 C23 SINGLE y 1.399 0.0124 1.399 0.0124 -1HL C21 C22 DOUBLE y 1.395 0.0100 1.395 0.0100 -1HL C22 C25 SINGLE n 1.440 0.0102 1.440 0.0102 -1HL C25 N26 TRIPLE n 1.149 0.0200 1.149 0.0200 -1HL C1 H1 SINGLE n 1.089 0.0100 0.993 0.0200 -1HL C2 H2 SINGLE n 1.089 0.0100 0.981 0.0161 -1HL C2 H3 SINGLE n 1.089 0.0100 0.981 0.0161 -1HL C8 H4 SINGLE n 1.082 0.0130 0.934 0.0100 -1HL C10 H5 SINGLE n 1.082 0.0130 0.939 0.0128 -1HL C11 H6 SINGLE n 1.082 0.0130 0.941 0.0167 -1HL N14 H7 SINGLE n 1.016 0.0100 0.875 0.0200 -1HL N14 H8 SINGLE n 1.016 0.0100 0.875 0.0200 -1HL C15 H9 SINGLE n 1.089 0.0100 0.968 0.0100 -1HL C15 H10 SINGLE n 1.089 0.0100 0.968 0.0100 -1HL C15 H11 SINGLE n 1.089 0.0100 0.968 0.0100 -1HL N16 H12 SINGLE n 1.016 0.0100 0.876 0.0200 -1HL C21 H13 SINGLE n 1.082 0.0130 0.945 0.0109 -1HL C23 H14 SINGLE n 1.082 0.0130 0.943 0.0178 -1HL C24 H15 SINGLE n 1.082 0.0130 0.939 0.0148 +1HL C27 F29 SINGLE n 1.335 0.0101 1.335 0.0101 +1HL C27 F30 SINGLE n 1.335 0.0101 1.335 0.0101 +1HL C12 F13 SINGLE n 1.353 0.0200 1.353 0.0200 +1HL C27 F28 SINGLE n 1.335 0.0101 1.335 0.0101 +1HL C1 C27 SINGLE n 1.517 0.0118 1.517 0.0118 +1HL C1 C2 SINGLE n 1.534 0.0100 1.534 0.0100 +1HL C2 C6 SINGLE n 1.526 0.0100 1.526 0.0100 +1HL C11 C12 DOUBLE y 1.377 0.0100 1.377 0.0100 +1HL C7 C12 SINGLE y 1.389 0.0100 1.389 0.0100 +1HL C6 C15 SINGLE n 1.530 0.0109 1.530 0.0109 +1HL C1 O3 SINGLE n 1.458 0.0117 1.458 0.0117 +1HL C10 C11 SINGLE y 1.381 0.0107 1.381 0.0107 +1HL C6 C7 SINGLE n 1.536 0.0111 1.536 0.0111 +1HL N5 C6 SINGLE n 1.461 0.0100 1.461 0.0100 +1HL C7 C8 DOUBLE y 1.391 0.0100 1.391 0.0100 +1HL O3 C4 SINGLE n 1.316 0.0200 1.316 0.0200 +1HL C9 C10 DOUBLE y 1.389 0.0105 1.389 0.0105 +1HL C4 N5 DOUBLE n 1.322 0.0200 1.322 0.0200 +1HL C4 N14 SINGLE n 1.322 0.0152 1.322 0.0152 +1HL C8 C9 SINGLE y 1.391 0.0100 1.391 0.0100 +1HL C9 N16 SINGLE n 1.417 0.0100 1.417 0.0100 +1HL C17 O19 DOUBLE n 1.224 0.0100 1.224 0.0100 +1HL N16 C17 SINGLE n 1.350 0.0115 1.350 0.0115 +1HL C17 C18 SINGLE n 1.503 0.0100 1.503 0.0100 +1HL C18 C24 SINGLE y 1.385 0.0100 1.385 0.0100 +1HL C18 N20 DOUBLE y 1.338 0.0100 1.338 0.0100 +1HL C23 C24 DOUBLE y 1.377 0.0100 1.377 0.0100 +1HL N20 C21 SINGLE y 1.330 0.0100 1.330 0.0100 +1HL C22 C23 SINGLE y 1.390 0.0100 1.390 0.0100 +1HL C21 C22 DOUBLE y 1.399 0.0107 1.399 0.0107 +1HL C22 C25 SINGLE n 1.438 0.0100 1.438 0.0100 +1HL C25 N26 TRIPLE n 1.143 0.0104 1.143 0.0104 +1HL C1 H1 SINGLE n 1.092 0.0100 0.990 0.0156 +1HL C2 H2 SINGLE n 1.092 0.0100 0.980 0.0200 +1HL C2 H3 SINGLE n 1.092 0.0100 0.980 0.0200 +1HL C8 H4 SINGLE n 1.085 0.0150 0.936 0.0100 +1HL C10 H5 SINGLE n 1.085 0.0150 0.940 0.0138 +1HL C11 H6 SINGLE n 1.085 0.0150 0.938 0.0142 +1HL N14 H7 SINGLE n 1.013 0.0120 0.875 0.0200 +1HL N14 H8 SINGLE n 1.013 0.0120 0.875 0.0200 +1HL C15 H9 SINGLE n 1.092 0.0100 0.970 0.0148 +1HL C15 H10 SINGLE n 1.092 0.0100 0.970 0.0148 +1HL C15 H11 SINGLE n 1.092 0.0100 0.970 0.0148 +1HL N16 H12 SINGLE n 1.013 0.0120 0.873 0.0200 +1HL C21 H13 SINGLE n 1.085 0.0150 0.944 0.0108 +1HL C23 H14 SINGLE n 1.085 0.0150 0.943 0.0163 +1HL C24 H15 SINGLE n 1.085 0.0150 0.933 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -130,85 +181,86 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1HL C27 C1 C2 113.422 1.50 -1HL C27 C1 O3 105.551 1.50 -1HL C27 C1 H1 108.295 1.50 -1HL C2 C1 O3 110.117 1.70 -1HL C2 C1 H1 108.575 1.50 -1HL O3 C1 H1 107.785 2.18 -1HL C1 C2 C6 111.124 1.57 -1HL C1 C2 H2 109.454 1.50 -1HL C1 C2 H3 109.454 1.50 -1HL C6 C2 H2 109.791 1.50 -1HL C6 C2 H3 109.791 1.50 -1HL H2 C2 H3 108.019 1.50 -1HL C1 O3 C4 119.296 2.75 -1HL O3 C4 N5 127.326 2.43 -1HL O3 C4 N14 112.583 1.72 -1HL N5 C4 N14 120.092 1.93 -1HL C6 N5 C4 118.328 2.71 -1HL C2 C6 C15 111.163 2.25 -1HL C2 C6 C7 112.164 2.36 -1HL C2 C6 N5 112.961 3.00 -1HL C15 C6 C7 109.817 1.60 -1HL C15 C6 N5 106.943 1.50 -1HL C7 C6 N5 110.460 2.74 -1HL C12 C7 C6 120.542 1.50 -1HL C12 C7 C8 118.915 1.66 -1HL C6 C7 C8 120.542 1.50 -1HL C7 C8 C9 119.303 1.50 -1HL C7 C8 H4 120.063 1.50 -1HL C9 C8 H4 120.634 1.50 -1HL C10 C9 C8 120.147 2.01 -1HL C10 C9 N16 119.774 2.93 -1HL C8 C9 N16 120.080 3.00 -1HL C11 C10 C9 120.192 1.50 -1HL C11 C10 H5 119.874 1.50 -1HL C9 C10 H5 119.935 1.50 -1HL C12 C11 C10 118.676 1.50 -1HL C12 C11 H6 120.520 1.50 -1HL C10 C11 H6 120.804 1.50 -1HL F13 C12 C11 117.947 1.50 -1HL F13 C12 C7 119.285 1.50 -1HL C11 C12 C7 122.768 1.50 -1HL C4 N14 H7 119.889 1.50 -1HL C4 N14 H8 119.889 1.50 -1HL H7 N14 H8 120.221 2.14 -1HL C6 C15 H9 109.404 1.50 -1HL C6 C15 H10 109.404 1.50 -1HL C6 C15 H11 109.404 1.50 -1HL H9 C15 H10 109.460 1.50 -1HL H9 C15 H11 109.460 1.50 -1HL H10 C15 H11 109.460 1.50 -1HL C9 N16 C17 128.122 1.50 -1HL C9 N16 H12 116.320 1.66 -1HL C17 N16 H12 115.558 1.81 -1HL O19 C17 N16 125.177 1.50 -1HL O19 C17 C18 121.024 1.50 -1HL N16 C17 C18 113.799 1.50 -1HL C17 C18 C24 119.732 1.50 -1HL C17 C18 N20 117.075 1.50 -1HL C24 C18 N20 123.193 1.50 -1HL C18 N20 C21 117.532 1.50 -1HL N20 C21 C22 123.009 1.50 -1HL N20 C21 H13 118.421 1.50 -1HL C22 C21 H13 118.570 1.50 -1HL C23 C22 C21 117.629 1.50 -1HL C23 C22 C25 122.884 1.50 -1HL C21 C22 C25 119.486 3.00 -1HL C24 C23 C22 119.753 1.50 -1HL C24 C23 H14 120.178 1.50 -1HL C22 C23 H14 120.069 1.50 -1HL C18 C24 C23 118.884 1.50 -1HL C18 C24 H15 120.720 1.50 -1HL C23 C24 H15 120.395 1.50 -1HL C22 C25 N26 177.968 1.50 -1HL F29 C27 F30 106.819 1.50 -1HL F29 C27 F28 106.819 1.50 -1HL F29 C27 C1 112.082 1.50 -1HL F30 C27 F28 106.819 1.50 -1HL F30 C27 C1 112.082 1.50 -1HL F28 C27 C1 112.082 1.50 +1HL C27 C1 C2 113.274 1.50 +1HL C27 C1 O3 105.536 2.18 +1HL C27 C1 H1 108.018 1.50 +1HL C2 C1 O3 110.316 2.09 +1HL C2 C1 H1 108.642 1.50 +1HL O3 C1 H1 108.291 3.00 +1HL C1 C2 C6 111.120 2.93 +1HL C1 C2 H2 109.424 1.50 +1HL C1 C2 H3 109.424 1.50 +1HL C6 C2 H2 109.441 1.50 +1HL C6 C2 H3 109.441 1.50 +1HL H2 C2 H3 108.004 1.50 +1HL C1 O3 C4 119.134 3.00 +1HL O3 C4 N5 127.450 3.00 +1HL O3 C4 N14 112.331 2.83 +1HL N5 C4 N14 120.220 3.00 +1HL C6 N5 C4 118.677 3.00 +1HL C2 C6 C15 110.770 3.00 +1HL C2 C6 C7 111.609 1.50 +1HL C2 C6 N5 110.218 1.70 +1HL C15 C6 C7 109.446 2.20 +1HL C15 C6 N5 107.075 1.50 +1HL C7 C6 N5 110.412 1.74 +1HL C12 C7 C6 120.374 1.50 +1HL C12 C7 C8 118.942 2.58 +1HL C6 C7 C8 120.685 1.52 +1HL C7 C8 C9 119.270 1.50 +1HL C7 C8 H4 120.302 1.50 +1HL C9 C8 H4 120.428 1.50 +1HL C10 C9 C8 119.954 3.00 +1HL C10 C9 N16 119.864 3.00 +1HL C8 C9 N16 120.182 3.00 +1HL C11 C10 C9 120.204 1.50 +1HL C11 C10 H5 119.905 1.50 +1HL C9 C10 H5 119.887 1.50 +1HL C12 C11 C10 118.684 1.50 +1HL C12 C11 H6 120.422 1.50 +1HL C10 C11 H6 120.895 1.50 +1HL F13 C12 C11 117.967 1.50 +1HL F13 C12 C7 119.082 1.50 +1HL C11 C12 C7 122.951 1.50 +1HL C4 N14 H7 119.882 2.84 +1HL C4 N14 H8 119.882 2.84 +1HL H7 N14 H8 120.237 3.00 +1HL C6 C15 H9 109.462 1.50 +1HL C6 C15 H10 109.462 1.50 +1HL C6 C15 H11 109.462 1.50 +1HL H9 C15 H10 109.419 1.50 +1HL H9 C15 H11 109.419 1.50 +1HL H10 C15 H11 109.419 1.50 +1HL C9 N16 C17 127.949 1.50 +1HL C9 N16 H12 116.376 3.00 +1HL C17 N16 H12 115.675 3.00 +1HL O19 C17 N16 125.063 1.50 +1HL O19 C17 C18 120.979 1.50 +1HL N16 C17 C18 113.958 1.50 +1HL C17 C18 C24 119.691 1.50 +1HL C17 C18 N20 117.154 1.50 +1HL C24 C18 N20 123.154 1.50 +1HL C18 N20 C21 116.859 1.50 +1HL N20 C21 C22 122.636 1.50 +1HL N20 C21 H13 118.344 1.50 +1HL C22 C21 H13 119.020 1.50 +1HL C23 C22 C21 118.749 1.50 +1HL C23 C22 C25 121.287 1.50 +1HL C21 C22 C25 119.964 1.50 +1HL C24 C23 C22 119.826 1.50 +1HL C24 C23 H14 119.812 1.50 +1HL C22 C23 H14 120.362 1.50 +1HL C18 C24 C23 118.775 1.50 +1HL C18 C24 H15 120.715 1.50 +1HL C23 C24 H15 120.510 1.50 +1HL C22 C25 N26 180.000 3.00 +1HL F29 C27 F30 106.932 1.50 +1HL F29 C27 F28 106.932 1.50 +1HL F29 C27 C1 112.099 1.58 +1HL F30 C27 F28 106.932 1.50 +1HL F30 C27 C1 112.099 1.58 +1HL F28 C27 C1 112.099 1.58 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -219,32 +271,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1HL sp3_sp3_4 C27 C1 C2 C6 -60.000 10.0 3 -1HL sp3_sp3_38 C27 C1 O3 C4 180.000 10.0 3 -1HL sp3_sp3_19 C2 C1 C27 F29 180.000 10.0 3 -1HL const_sp2_sp2_6 C10 C11 C12 F13 180.000 5.0 2 -1HL sp2_sp2_15 O19 C17 N16 C9 0.000 5.0 2 -1HL sp2_sp2_19 O19 C17 C18 C24 0.000 5.0 2 -1HL const_44 C17 C18 N20 C21 180.000 10.0 2 -1HL const_23 C17 C18 C24 C23 180.000 10.0 2 -1HL const_37 C22 C21 N20 C18 0.000 10.0 2 -1HL sp3_sp3_11 C1 C2 C6 C15 60.000 10.0 3 -1HL const_34 N20 C21 C22 C25 180.000 10.0 2 -1HL const_31 C25 C22 C23 C24 180.000 10.0 2 -1HL other_tor_1 N26 C25 C22 C23 90.000 10.0 1 -1HL const_25 C22 C23 C24 C18 0.000 10.0 2 -1HL sp2_sp2_4 N14 C4 O3 C1 180.000 5.0 2 -1HL sp2_sp2_5 O3 C4 N14 H7 180.000 5.0 2 -1HL sp2_sp2_2 N14 C4 N5 C6 180.000 5.0 2 -1HL sp2_sp3_2 C4 N5 C6 C15 120.000 10.0 6 -1HL sp3_sp3_28 H9 C15 C6 C2 180.000 10.0 3 -1HL sp2_sp3_5 C12 C7 C6 C15 -90.000 10.0 6 -1HL const_sp2_sp2_4 F13 C12 C7 C6 0.000 5.0 2 -1HL const_39 C12 C7 C8 C9 0.000 10.0 2 -1HL const_18 C7 C8 C9 N16 180.000 10.0 2 -1HL sp2_sp2_9 C10 C9 N16 C17 180.000 5.0 2 -1HL const_14 C11 C10 C9 N16 180.000 10.0 2 -1HL const_sp2_sp2_9 C9 C10 C11 C12 0.000 5.0 2 +1HL sp3_sp3_1 C27 C1 C2 C6 -60.000 10.0 3 +1HL sp2_sp3_1 C27 C1 O3 C4 180.000 20.0 3 +1HL sp3_sp3_2 C2 C1 C27 F29 180.000 10.0 3 +1HL const_0 C10 C11 C12 F13 180.000 0.0 1 +1HL sp2_sp2_1 O19 C17 N16 C9 0.000 5.0 2 +1HL sp2_sp2_2 O19 C17 C18 C24 0.000 5.0 2 +1HL const_1 C17 C18 N20 C21 180.000 0.0 1 +1HL const_2 C17 C18 C24 C23 180.000 0.0 1 +1HL const_3 C22 C21 N20 C18 0.000 0.0 1 +1HL sp3_sp3_3 C1 C2 C6 C15 60.000 10.0 3 +1HL const_4 N20 C21 C22 C25 180.000 0.0 1 +1HL const_5 C25 C22 C23 C24 180.000 0.0 1 +1HL const_6 C22 C23 C24 C18 0.000 0.0 1 +1HL sp2_sp2_3 N14 C4 O3 C1 180.000 5.0 1 +1HL sp2_sp2_4 O3 C4 N14 H7 180.000 5.0 2 +1HL sp2_sp2_5 N14 C4 N5 C6 180.000 5.0 1 +1HL sp2_sp3_2 C4 N5 C6 C15 120.000 20.0 6 +1HL sp3_sp3_4 H9 C15 C6 C2 180.000 10.0 3 +1HL sp2_sp3_3 C12 C7 C6 C15 -90.000 20.0 6 +1HL const_7 F13 C12 C7 C6 0.000 0.0 1 +1HL const_8 C12 C7 C8 C9 0.000 0.0 1 +1HL const_9 C7 C8 C9 N16 180.000 0.0 1 +1HL sp2_sp2_6 C10 C9 N16 C17 180.000 5.0 2 +1HL const_10 C11 C10 C9 N16 180.000 0.0 1 +1HL const_11 C9 C10 C11 C12 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -253,72 +305,99 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1HL chir_1 C1 O3 C27 C2 positive -1HL chir_2 C6 N5 C7 C2 positive -1HL chir_3 C27 F29 F30 F28 both +1HL chir_1 C1 O3 C27 C2 positive +1HL chir_2 C6 N5 C7 C2 positive +1HL chir_3 C27 F29 F30 F28 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1HL plan-1 C10 0.020 -1HL plan-1 C11 0.020 -1HL plan-1 C12 0.020 -1HL plan-1 C6 0.020 -1HL plan-1 C7 0.020 -1HL plan-1 C8 0.020 -1HL plan-1 C9 0.020 -1HL plan-1 F13 0.020 -1HL plan-1 H4 0.020 -1HL plan-1 H5 0.020 -1HL plan-1 H6 0.020 -1HL plan-1 N16 0.020 -1HL plan-2 C17 0.020 -1HL plan-2 C18 0.020 -1HL plan-2 C21 0.020 -1HL plan-2 C22 0.020 -1HL plan-2 C23 0.020 -1HL plan-2 C24 0.020 -1HL plan-2 C25 0.020 -1HL plan-2 H13 0.020 -1HL plan-2 H14 0.020 -1HL plan-2 H15 0.020 -1HL plan-2 N20 0.020 -1HL plan-3 C4 0.020 -1HL plan-3 N14 0.020 -1HL plan-3 N5 0.020 -1HL plan-3 O3 0.020 -1HL plan-4 C4 0.020 -1HL plan-4 H7 0.020 -1HL plan-4 H8 0.020 -1HL plan-4 N14 0.020 -1HL plan-5 C17 0.020 -1HL plan-5 C9 0.020 -1HL plan-5 H12 0.020 -1HL plan-5 N16 0.020 -1HL plan-6 C17 0.020 -1HL plan-6 C18 0.020 -1HL plan-6 N16 0.020 -1HL plan-6 O19 0.020 +1HL plan-1 C10 0.020 +1HL plan-1 C11 0.020 +1HL plan-1 C12 0.020 +1HL plan-1 C6 0.020 +1HL plan-1 C7 0.020 +1HL plan-1 C8 0.020 +1HL plan-1 C9 0.020 +1HL plan-1 F13 0.020 +1HL plan-1 H4 0.020 +1HL plan-1 H5 0.020 +1HL plan-1 H6 0.020 +1HL plan-1 N16 0.020 +1HL plan-2 C17 0.020 +1HL plan-2 C18 0.020 +1HL plan-2 C21 0.020 +1HL plan-2 C22 0.020 +1HL plan-2 C23 0.020 +1HL plan-2 C24 0.020 +1HL plan-2 C25 0.020 +1HL plan-2 H13 0.020 +1HL plan-2 H14 0.020 +1HL plan-2 H15 0.020 +1HL plan-2 N20 0.020 +1HL plan-3 C4 0.020 +1HL plan-3 N14 0.020 +1HL plan-3 N5 0.020 +1HL plan-3 O3 0.020 +1HL plan-4 C4 0.020 +1HL plan-4 H7 0.020 +1HL plan-4 H8 0.020 +1HL plan-4 N14 0.020 +1HL plan-5 C17 0.020 +1HL plan-5 C9 0.020 +1HL plan-5 H12 0.020 +1HL plan-5 N16 0.020 +1HL plan-6 C17 0.020 +1HL plan-6 C18 0.020 +1HL plan-6 N16 0.020 +1HL plan-6 O19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1HL ring-1 C1 NO +1HL ring-1 C2 NO +1HL ring-1 O3 NO +1HL ring-1 C4 NO +1HL ring-1 N5 NO +1HL ring-1 C6 NO +1HL ring-2 C7 YES +1HL ring-2 C8 YES +1HL ring-2 C9 YES +1HL ring-2 C10 YES +1HL ring-2 C11 YES +1HL ring-2 C12 YES +1HL ring-3 C18 YES +1HL ring-3 N20 YES +1HL ring-3 C21 YES +1HL ring-3 C22 YES +1HL ring-3 C23 YES +1HL ring-3 C24 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1HL SMILES ACDLabs 12.01 FC(F)(F)C3OC(=NC(c2cc(NC(=O)c1ncc(C#N)cc1)ccc2F)(C)C3)N -1HL InChI InChI 1.03 InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18-/m0/s1 -1HL InChIKey InChI 1.03 MELQHVBGGSKVJQ-YJBOKZPZSA-N -1HL SMILES_CANONICAL CACTVS 3.370 C[C@]1(C[C@H](OC(=N1)N)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F -1HL SMILES CACTVS 3.370 C[C]1(C[CH](OC(=N1)N)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F -1HL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C[C@]1(C[C@H](OC(=N1)N)C(F)(F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N -1HL SMILES "OpenEye OEToolkits" 1.7.6 CC1(CC(OC(=N1)N)C(F)(F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N +1HL SMILES ACDLabs 12.01 "FC(F)(F)C3OC(=NC(c2cc(NC(=O)c1ncc(C#N)cc1)ccc2F)(C)C3)N" +1HL InChI InChI 1.03 "InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18-/m0/s1" +1HL InChIKey InChI 1.03 MELQHVBGGSKVJQ-YJBOKZPZSA-N +1HL SMILES_CANONICAL CACTVS 3.370 "C[C@]1(C[C@H](OC(=N1)N)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F" +1HL SMILES CACTVS 3.370 "C[C]1(C[CH](OC(=N1)N)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F" +1HL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@]1(C[C@H](OC(=N1)N)C(F)(F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N" +1HL SMILES "OpenEye OEToolkits" 1.7.6 "CC1(CC(OC(=N1)N)C(F)(F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1HL acedrg 243 "dictionary generator" -1HL acedrg_database 11 "data source" -1HL rdkit 2017.03.2 "Chemoinformatics tool" -1HL refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1HL acedrg 326 "dictionary generator" +1HL acedrg_database 12 "data source" +1HL rdkit 2023.03.3 "Chemoinformatics tool" +1HL servalcat 0.4.120 'optimization tool' diff --git a/1/1HM.cif b/1/1HM.cif index 634c43a89..8789f8687 100644 --- a/1/1HM.cif +++ b/1/1HM.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,121 +7,173 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1HM 1HM N-{3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide NON-POLYMER 45 31 . -# +1HM 1HM "N-{3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide" NON-POLYMER 45 31 . + data_comp_1HM -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1HM C1 C CH1 0 -16.160 -40.938 -9.972 -1HM C2 C CH2 0 -16.458 -39.466 -10.229 -1HM C4 C CR6 0 -15.102 -40.124 -7.951 -1HM C6 C CT 0 -16.873 -38.735 -8.942 -1HM C12 C CR6 0 -19.422 -38.950 -9.209 -1HM C15 C CH2 0 -16.842 -37.227 -9.182 -1HM C17 C C 0 -20.062 -42.054 -5.195 -1HM C18 C CR6 0 -20.590 -42.307 -3.808 -1HM O3 O O2 0 -15.189 -41.099 -8.887 -1HM N5 N NRD6 0 -15.827 -38.985 -7.923 -1HM C7 C CR6 0 -18.269 -39.158 -8.443 -1HM C8 C CR16 0 -18.428 -39.762 -7.191 -1HM C9 C CR6 0 -19.692 -40.138 -6.748 -1HM C10 C CR16 0 -20.814 -39.917 -7.538 -1HM C11 C CR16 0 -20.678 -39.319 -8.780 -1HM F13 F F 0 -19.351 -38.372 -10.430 -1HM N14 N NH2 0 -14.188 -40.371 -7.017 -1HM N16 N NH1 0 -19.832 -40.748 -5.476 -1HM O19 O O 0 -19.870 -42.987 -5.971 -1HM N20 N NRD6 0 -19.888 -41.800 -2.783 -1HM C21 C CR16 0 -20.342 -42.015 -1.534 -1HM C22 C CR6 0 -21.504 -42.741 -1.257 -1HM C23 C CR16 0 -22.218 -43.262 -2.348 -1HM C24 C CR16 0 -21.755 -43.042 -3.637 -1HM C25 C CSP 0 -21.920 -42.926 0.110 -1HM N26 N NSP 0 -22.209 -43.056 1.214 -1HM C27 C CT 0 -15.569 -41.661 -11.165 -1HM F28 F F 0 -14.363 -41.189 -11.490 -1HM F29 F F 0 -15.423 -42.968 -10.937 -1HM F30 F F 0 -16.335 -41.542 -12.252 -1HM F31 F F 0 -15.604 -36.750 -9.275 -1HM H1 H H 0 -17.000 -41.398 -9.712 -1HM H2 H H 0 -15.657 -39.037 -10.600 -1HM H3 H H 0 -17.165 -39.395 -10.900 -1HM H4 H H 0 -17.296 -36.781 -8.446 -1HM H5 H H 0 -17.312 -37.027 -10.008 -1HM H6 H H 0 -17.687 -39.917 -6.646 -1HM H7 H H 0 -21.663 -40.174 -7.230 -1HM H8 H H 0 -21.431 -39.165 -9.324 -1HM H9 H H 0 -14.060 -39.796 -6.368 -1HM H10 H H 0 -13.714 -41.107 -7.048 -1HM H11 H H 0 -19.751 -40.215 -4.784 -1HM H12 H H 0 -19.850 -41.658 -0.811 -1HM H13 H H 0 -23.007 -43.757 -2.204 -1HM H14 H H 0 -22.222 -43.385 -4.376 +1HM C1 C1 C CH1 0 -16.093 -40.960 -10.007 +1HM C2 C2 C CH2 0 -16.396 -39.459 -10.178 +1HM C4 C4 C CR6 0 -15.083 -40.278 -7.926 +1HM C6 C6 C CT 0 -16.809 -38.784 -8.857 +1HM C12 C12 C CR6 0 -19.381 -38.849 -9.197 +1HM C15 C15 C CH2 0 -16.686 -37.262 -8.939 +1HM C17 C17 C C 0 -20.911 -41.915 -5.334 +1HM C18 C18 C CR6 0 -20.987 -42.228 -3.857 +1HM O3 O3 O O 0 -15.134 -41.162 -8.921 +1HM N5 N5 N N20 0 -15.827 -39.165 -7.834 +1HM C7 C7 C CR6 0 -18.254 -39.184 -8.436 +1HM C8 C8 C CR16 0 -18.486 -39.920 -7.268 +1HM C9 C9 C CR6 0 -19.780 -40.271 -6.880 +1HM C10 C10 C CR16 0 -20.857 -39.933 -7.692 +1HM C11 C11 C CR16 0 -20.661 -39.202 -8.841 +1HM F13 F13 F F 0 -19.263 -38.142 -10.348 +1HM N14 N14 N NH2 0 -14.193 -40.579 -6.990 +1HM N16 N16 N NH1 0 -19.930 -41.040 -5.689 +1HM O19 O19 O O 0 -21.714 -42.411 -6.116 +1HM N20 N20 N N20 0 -20.180 -41.536 -3.038 +1HM C21 C21 C CR16 0 -20.244 -41.791 -1.733 +1HM C22 C22 C CR6 0 -21.117 -42.737 -1.186 +1HM C23 C23 C CR16 0 -21.950 -43.435 -2.047 +1HM C24 C24 C CR16 0 -21.893 -43.174 -3.397 +1HM C25 C25 C CSP 0 -21.138 -42.967 0.233 +1HM N26 N26 N NSP 0 -21.155 -43.151 1.361 +1HM C27 C27 C CT 0 -15.496 -41.631 -11.234 +1HM F28 F28 F F 0 -14.337 -41.079 -11.603 +1HM F29 F29 F F 0 -15.251 -42.924 -11.017 +1HM F30 F30 F F 0 -16.310 -41.568 -12.291 +1HM F31 F31 F F 0 -15.424 -36.843 -9.043 +1HM H1 H1 H H 0 -16.934 -41.430 -9.778 +1HM H2 H2 H H 0 -17.107 -39.352 -10.839 +1HM H3 H3 H H 0 -15.595 -39.016 -10.534 +1HM H4 H4 H H 0 -17.161 -36.929 -9.719 +1HM H5 H5 H H 0 -17.059 -36.864 -8.134 +1HM H6 H6 H H 0 -17.768 -40.172 -6.726 +1HM H7 H7 H H 0 -21.730 -40.164 -7.435 +1HM H8 H8 H H 0 -21.387 -38.955 -9.380 +1HM H9 H9 H H 0 -14.092 -40.053 -6.298 +1HM H10 H10 H H 0 -13.702 -41.302 -7.058 +1HM H11 H11 H H 0 -19.301 -40.933 -5.088 +1HM H12 H12 H H 0 -19.672 -41.311 -1.156 +1HM H13 H13 H H 0 -22.553 -44.080 -1.716 +1HM H14 H14 H H 0 -22.445 -43.638 -3.988 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1HM C1 C[6](C[6]C[6]HH)(O[6]C[6])(CF3)(H){1|C<3>,1|C<4>,1|N<2>,1|N<3>} +1HM C2 C[6](C[6]C[6a]N[6]C)(C[6]O[6]CH)(H)2{3|C<3>} +1HM C4 C[6](N[6]C[6])(O[6]C[6])(NHH){1|C<3>,1|H<1>,3|C<4>} +1HM C6 C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6])(CFHH){1|C<4>,1|F<1>,1|N<3>,1|O<2>,2|C<3>,2|H<1>} +1HM C12 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(F){1|C<3>,1|N<2>,2|C<4>,2|H<1>} +1HM C15 C(C[6]C[6a]C[6]N[6])(F)(H)2 +1HM C17 C(C[6a]C[6a]N[6a])(NC[6a]H)(O) +1HM C18 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNO){1|C<3>,2|H<1>} +1HM O3 O[6](C[6]C[6]CH)(C[6]N[6]N){1|C<4>,2|H<1>} +1HM N5 N[6](C[6]C[6a]C[6]C)(C[6]O[6]N){1|C<4>,2|C<3>,2|H<1>} +1HM C7 C[6a](C[6]C[6]N[6]C)(C[6a]C[6a]F)(C[6a]C[6a]H){1|C<4>,1|N<3>,2|C<3>,3|H<1>} +1HM C8 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>,1|N<2>,2|C<4>} +1HM C9 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|C<4>,1|H<1>} +1HM C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +1HM C11 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +1HM F13 F(C[6a]C[6a]2) +1HM N14 N(C[6]N[6]O[6])(H)2 +1HM N16 N(C[6a]C[6a]2)(CC[6a]O)(H) +1HM O19 O(CC[6a]N) +1HM N20 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +1HM C21 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +1HM C22 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN){1|C<3>,1|H<1>} +1HM C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +1HM C24 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<2>,1|C<3>} +1HM C25 C(C[6a]C[6a]2)(N) +1HM N26 N(CC[6a]) +1HM C27 C(C[6]C[6]O[6]H)(F)3 +1HM F28 F(CC[6]FF) +1HM F29 F(CC[6]FF) +1HM F30 F(CC[6]FF) +1HM F31 F(CC[6]HH) +1HM H1 H(C[6]C[6]O[6]C) +1HM H2 H(C[6]C[6]2H) +1HM H3 H(C[6]C[6]2H) +1HM H4 H(CC[6]FH) +1HM H5 H(CC[6]FH) +1HM H6 H(C[6a]C[6a]2) +1HM H7 H(C[6a]C[6a]2) +1HM H8 H(C[6a]C[6a]2) +1HM H9 H(NC[6]H) +1HM H10 H(NC[6]H) +1HM H11 H(NC[6a]C) +1HM H12 H(C[6a]C[6a]N[6a]) +1HM H13 H(C[6a]C[6a]2) +1HM H14 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1HM C27 F30 SINGLE n 1.335 0.0100 1.335 0.0100 -1HM C27 F28 SINGLE n 1.335 0.0100 1.335 0.0100 -1HM C12 F13 SINGLE n 1.351 0.0200 1.351 0.0200 -1HM C27 F29 SINGLE n 1.335 0.0100 1.335 0.0100 -1HM C1 C27 SINGLE n 1.513 0.0115 1.513 0.0115 -1HM C1 C2 SINGLE n 1.518 0.0123 1.518 0.0123 -1HM C2 C6 SINGLE n 1.529 0.0100 1.529 0.0100 -1HM C15 F31 SINGLE n 1.328 0.0139 1.328 0.0139 -1HM C12 C11 DOUBLE y 1.374 0.0100 1.374 0.0100 -1HM C12 C7 SINGLE y 1.388 0.0100 1.388 0.0100 -1HM C1 O3 SINGLE n 1.461 0.0128 1.461 0.0128 -1HM C10 C11 SINGLE y 1.385 0.0100 1.385 0.0100 -1HM C6 C15 SINGLE n 1.523 0.0103 1.523 0.0103 -1HM C6 C7 SINGLE n 1.529 0.0100 1.529 0.0100 -1HM C6 N5 SINGLE n 1.466 0.0158 1.466 0.0158 -1HM C7 C8 DOUBLE y 1.388 0.0100 1.388 0.0100 -1HM C4 O3 SINGLE n 1.348 0.0194 1.348 0.0194 -1HM C9 C10 DOUBLE y 1.388 0.0100 1.388 0.0100 -1HM C4 N5 DOUBLE n 1.340 0.0200 1.340 0.0200 -1HM C4 N14 SINGLE n 1.323 0.0200 1.323 0.0200 -1HM C8 C9 SINGLE y 1.388 0.0100 1.388 0.0100 -1HM C9 N16 SINGLE n 1.417 0.0100 1.417 0.0100 -1HM C17 O19 DOUBLE n 1.228 0.0106 1.228 0.0106 -1HM C17 N16 SINGLE n 1.352 0.0123 1.352 0.0123 -1HM C17 C18 SINGLE n 1.503 0.0100 1.503 0.0100 -1HM C18 C24 SINGLE y 1.385 0.0100 1.385 0.0100 -1HM C18 N20 DOUBLE y 1.338 0.0100 1.338 0.0100 -1HM C23 C24 DOUBLE y 1.383 0.0120 1.383 0.0120 -1HM N20 C21 SINGLE y 1.338 0.0130 1.338 0.0130 -1HM C22 C23 SINGLE y 1.399 0.0124 1.399 0.0124 -1HM C21 C22 DOUBLE y 1.395 0.0100 1.395 0.0100 -1HM C22 C25 SINGLE n 1.440 0.0102 1.440 0.0102 -1HM C25 N26 TRIPLE n 1.149 0.0200 1.149 0.0200 -1HM C1 H1 SINGLE n 1.089 0.0100 0.993 0.0200 -1HM C2 H2 SINGLE n 1.089 0.0100 0.981 0.0161 -1HM C2 H3 SINGLE n 1.089 0.0100 0.981 0.0161 -1HM C15 H4 SINGLE n 1.089 0.0100 0.973 0.0148 -1HM C15 H5 SINGLE n 1.089 0.0100 0.973 0.0148 -1HM C8 H6 SINGLE n 1.082 0.0130 0.934 0.0100 -1HM C10 H7 SINGLE n 1.082 0.0130 0.939 0.0128 -1HM C11 H8 SINGLE n 1.082 0.0130 0.941 0.0167 -1HM N14 H9 SINGLE n 1.016 0.0100 0.875 0.0200 -1HM N14 H10 SINGLE n 1.016 0.0100 0.875 0.0200 -1HM N16 H11 SINGLE n 1.016 0.0100 0.876 0.0200 -1HM C21 H12 SINGLE n 1.082 0.0130 0.945 0.0109 -1HM C23 H13 SINGLE n 1.082 0.0130 0.943 0.0178 -1HM C24 H14 SINGLE n 1.082 0.0130 0.939 0.0148 +1HM C27 F30 SINGLE n 1.335 0.0101 1.335 0.0101 +1HM C27 F28 SINGLE n 1.335 0.0101 1.335 0.0101 +1HM C12 F13 SINGLE n 1.353 0.0200 1.353 0.0200 +1HM C27 F29 SINGLE n 1.335 0.0101 1.335 0.0101 +1HM C1 C27 SINGLE n 1.517 0.0118 1.517 0.0118 +1HM C1 C2 SINGLE n 1.534 0.0100 1.534 0.0100 +1HM C2 C6 SINGLE n 1.526 0.0100 1.526 0.0100 +1HM C15 F31 SINGLE n 1.328 0.0195 1.328 0.0195 +1HM C12 C11 DOUBLE y 1.377 0.0100 1.377 0.0100 +1HM C12 C7 SINGLE y 1.389 0.0100 1.389 0.0100 +1HM C1 O3 SINGLE n 1.458 0.0117 1.458 0.0117 +1HM C10 C11 SINGLE y 1.381 0.0107 1.381 0.0107 +1HM C6 C15 SINGLE n 1.522 0.0103 1.522 0.0103 +1HM C6 C7 SINGLE n 1.536 0.0111 1.536 0.0111 +1HM C6 N5 SINGLE n 1.461 0.0100 1.461 0.0100 +1HM C7 C8 DOUBLE y 1.391 0.0100 1.391 0.0100 +1HM C4 O3 SINGLE n 1.316 0.0200 1.316 0.0200 +1HM C9 C10 DOUBLE y 1.389 0.0105 1.389 0.0105 +1HM C4 N5 DOUBLE n 1.322 0.0200 1.322 0.0200 +1HM C4 N14 SINGLE n 1.322 0.0152 1.322 0.0152 +1HM C8 C9 SINGLE y 1.391 0.0100 1.391 0.0100 +1HM C9 N16 SINGLE n 1.417 0.0100 1.417 0.0100 +1HM C17 O19 DOUBLE n 1.224 0.0100 1.224 0.0100 +1HM C17 N16 SINGLE n 1.350 0.0115 1.350 0.0115 +1HM C17 C18 SINGLE n 1.503 0.0100 1.503 0.0100 +1HM C18 C24 SINGLE y 1.385 0.0100 1.385 0.0100 +1HM C18 N20 DOUBLE y 1.338 0.0100 1.338 0.0100 +1HM C23 C24 DOUBLE y 1.377 0.0100 1.377 0.0100 +1HM N20 C21 SINGLE y 1.330 0.0100 1.330 0.0100 +1HM C22 C23 SINGLE y 1.390 0.0100 1.390 0.0100 +1HM C21 C22 DOUBLE y 1.399 0.0107 1.399 0.0107 +1HM C22 C25 SINGLE n 1.438 0.0100 1.438 0.0100 +1HM C25 N26 TRIPLE n 1.143 0.0104 1.143 0.0104 +1HM C1 H1 SINGLE n 1.092 0.0100 0.990 0.0156 +1HM C2 H2 SINGLE n 1.092 0.0100 0.980 0.0200 +1HM C2 H3 SINGLE n 1.092 0.0100 0.980 0.0200 +1HM C15 H4 SINGLE n 1.092 0.0100 0.973 0.0153 +1HM C15 H5 SINGLE n 1.092 0.0100 0.973 0.0153 +1HM C8 H6 SINGLE n 1.085 0.0150 0.936 0.0100 +1HM C10 H7 SINGLE n 1.085 0.0150 0.940 0.0138 +1HM C11 H8 SINGLE n 1.085 0.0150 0.938 0.0142 +1HM N14 H9 SINGLE n 1.013 0.0120 0.875 0.0200 +1HM N14 H10 SINGLE n 1.013 0.0120 0.875 0.0200 +1HM N16 H11 SINGLE n 1.013 0.0120 0.873 0.0200 +1HM C21 H12 SINGLE n 1.085 0.0150 0.944 0.0108 +1HM C23 H13 SINGLE n 1.085 0.0150 0.943 0.0163 +1HM C24 H14 SINGLE n 1.085 0.0150 0.933 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -130,85 +181,86 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1HM C27 C1 C2 113.422 1.50 -1HM C27 C1 O3 105.551 1.50 -1HM C27 C1 H1 108.295 1.50 -1HM C2 C1 O3 110.117 1.70 -1HM C2 C1 H1 108.575 1.50 -1HM O3 C1 H1 107.785 2.18 -1HM C1 C2 C6 111.124 1.57 -1HM C1 C2 H2 109.454 1.50 -1HM C1 C2 H3 109.454 1.50 -1HM C6 C2 H2 109.791 1.50 -1HM C6 C2 H3 109.791 1.50 -1HM H2 C2 H3 108.019 1.50 -1HM O3 C4 N5 127.326 2.43 -1HM O3 C4 N14 112.583 1.72 -1HM N5 C4 N14 120.092 1.93 -1HM C2 C6 C15 111.163 2.25 -1HM C2 C6 C7 112.164 2.36 -1HM C2 C6 N5 112.961 3.00 -1HM C15 C6 C7 109.817 1.60 -1HM C15 C6 N5 106.943 1.50 -1HM C7 C6 N5 110.460 2.74 -1HM F13 C12 C11 117.947 1.50 -1HM F13 C12 C7 119.285 1.50 -1HM C11 C12 C7 122.768 1.50 -1HM F31 C15 C6 112.581 1.50 -1HM F31 C15 H4 109.569 1.50 -1HM F31 C15 H5 109.569 1.50 -1HM C6 C15 H4 109.404 1.50 -1HM C6 C15 H5 109.404 1.50 -1HM H4 C15 H5 109.401 1.50 -1HM O19 C17 N16 125.177 1.50 -1HM O19 C17 C18 121.024 1.50 -1HM N16 C17 C18 113.799 1.50 -1HM C17 C18 C24 119.732 1.50 -1HM C17 C18 N20 117.075 1.50 -1HM C24 C18 N20 123.193 1.50 -1HM C1 O3 C4 119.296 2.75 -1HM C6 N5 C4 118.328 2.71 -1HM C12 C7 C6 120.542 1.50 -1HM C12 C7 C8 118.915 1.66 -1HM C6 C7 C8 120.542 1.50 -1HM C7 C8 C9 119.303 1.50 -1HM C7 C8 H6 120.063 1.50 -1HM C9 C8 H6 120.634 1.50 -1HM C10 C9 C8 120.147 2.01 -1HM C10 C9 N16 119.774 2.93 -1HM C8 C9 N16 120.080 3.00 -1HM C11 C10 C9 120.192 1.50 -1HM C11 C10 H7 119.874 1.50 -1HM C9 C10 H7 119.935 1.50 -1HM C12 C11 C10 118.676 1.50 -1HM C12 C11 H8 120.520 1.50 -1HM C10 C11 H8 120.804 1.50 -1HM C4 N14 H9 119.889 1.50 -1HM C4 N14 H10 119.889 1.50 -1HM H9 N14 H10 120.221 2.14 -1HM C9 N16 C17 128.122 1.50 -1HM C9 N16 H11 116.320 1.66 -1HM C17 N16 H11 115.558 1.81 -1HM C18 N20 C21 117.532 1.50 -1HM N20 C21 C22 123.009 1.50 -1HM N20 C21 H12 118.421 1.50 -1HM C22 C21 H12 118.570 1.50 -1HM C23 C22 C21 117.629 1.50 -1HM C23 C22 C25 122.884 1.50 -1HM C21 C22 C25 119.486 3.00 -1HM C24 C23 C22 119.753 1.50 -1HM C24 C23 H13 120.178 1.50 -1HM C22 C23 H13 120.069 1.50 -1HM C18 C24 C23 118.884 1.50 -1HM C18 C24 H14 120.720 1.50 -1HM C23 C24 H14 120.395 1.50 -1HM C22 C25 N26 177.968 1.50 -1HM F30 C27 F28 106.819 1.50 -1HM F30 C27 F29 106.819 1.50 -1HM F30 C27 C1 112.082 1.50 -1HM F28 C27 F29 106.819 1.50 -1HM F28 C27 C1 112.082 1.50 -1HM F29 C27 C1 112.082 1.50 +1HM C27 C1 C2 113.274 1.50 +1HM C27 C1 O3 105.536 2.18 +1HM C27 C1 H1 108.018 1.50 +1HM C2 C1 O3 110.316 2.09 +1HM C2 C1 H1 108.642 1.50 +1HM O3 C1 H1 108.291 3.00 +1HM C1 C2 C6 111.120 2.93 +1HM C1 C2 H2 109.424 1.50 +1HM C1 C2 H3 109.424 1.50 +1HM C6 C2 H2 109.441 1.50 +1HM C6 C2 H3 109.441 1.50 +1HM H2 C2 H3 108.004 1.50 +1HM O3 C4 N5 127.450 3.00 +1HM O3 C4 N14 112.331 2.83 +1HM N5 C4 N14 120.220 3.00 +1HM C2 C6 C15 110.770 3.00 +1HM C2 C6 C7 111.609 1.50 +1HM C2 C6 N5 110.218 1.70 +1HM C15 C6 C7 109.446 2.20 +1HM C15 C6 N5 107.075 1.50 +1HM C7 C6 N5 110.412 1.74 +1HM F13 C12 C11 117.967 1.50 +1HM F13 C12 C7 119.082 1.50 +1HM C11 C12 C7 122.951 1.50 +1HM F31 C15 C6 112.186 1.50 +1HM F31 C15 H4 107.877 3.00 +1HM F31 C15 H5 107.877 3.00 +1HM C6 C15 H4 109.410 1.50 +1HM C6 C15 H5 109.410 1.50 +1HM H4 C15 H5 110.003 3.00 +1HM O19 C17 N16 125.063 1.50 +1HM O19 C17 C18 120.979 1.50 +1HM N16 C17 C18 113.958 1.50 +1HM C17 C18 C24 119.691 1.50 +1HM C17 C18 N20 117.154 1.50 +1HM C24 C18 N20 123.154 1.50 +1HM C1 O3 C4 119.134 3.00 +1HM C6 N5 C4 118.677 3.00 +1HM C12 C7 C6 120.374 1.50 +1HM C12 C7 C8 118.942 2.58 +1HM C6 C7 C8 120.685 1.52 +1HM C7 C8 C9 119.270 1.50 +1HM C7 C8 H6 120.302 1.50 +1HM C9 C8 H6 120.428 1.50 +1HM C10 C9 C8 119.954 3.00 +1HM C10 C9 N16 119.864 3.00 +1HM C8 C9 N16 120.182 3.00 +1HM C11 C10 C9 120.204 1.50 +1HM C11 C10 H7 119.905 1.50 +1HM C9 C10 H7 119.887 1.50 +1HM C12 C11 C10 118.684 1.50 +1HM C12 C11 H8 120.422 1.50 +1HM C10 C11 H8 120.895 1.50 +1HM C4 N14 H9 119.882 2.84 +1HM C4 N14 H10 119.882 2.84 +1HM H9 N14 H10 120.237 3.00 +1HM C9 N16 C17 127.949 1.50 +1HM C9 N16 H11 116.376 3.00 +1HM C17 N16 H11 115.675 3.00 +1HM C18 N20 C21 116.859 1.50 +1HM N20 C21 C22 122.636 1.50 +1HM N20 C21 H12 118.344 1.50 +1HM C22 C21 H12 119.020 1.50 +1HM C23 C22 C21 118.749 1.50 +1HM C23 C22 C25 121.287 1.50 +1HM C21 C22 C25 119.964 1.50 +1HM C24 C23 C22 119.826 1.50 +1HM C24 C23 H13 119.812 1.50 +1HM C22 C23 H13 120.362 1.50 +1HM C18 C24 C23 118.775 1.50 +1HM C18 C24 H14 120.715 1.50 +1HM C23 C24 H14 120.510 1.50 +1HM C22 C25 N26 180.000 3.00 +1HM F30 C27 F28 106.932 1.50 +1HM F30 C27 F29 106.932 1.50 +1HM F30 C27 C1 112.099 1.58 +1HM F28 C27 F29 106.932 1.50 +1HM F28 C27 C1 112.099 1.58 +1HM F29 C27 C1 112.099 1.58 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -219,32 +271,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1HM sp3_sp3_4 C27 C1 C2 C6 -60.000 10.0 3 -1HM sp3_sp3_19 C2 C1 C27 F30 180.000 10.0 3 -1HM sp3_sp3_29 C27 C1 O3 C4 180.000 10.0 3 -1HM const_17 C12 C7 C8 C9 0.000 10.0 2 -1HM const_14 C7 C8 C9 N16 180.000 10.0 2 -1HM const_10 C11 C10 C9 N16 180.000 10.0 2 -1HM sp2_sp2_9 C10 C9 N16 C17 180.000 5.0 2 -1HM const_sp2_sp2_5 C9 C10 C11 C12 0.000 5.0 2 -1HM const_37 C22 C21 N20 C18 0.000 10.0 2 -1HM sp3_sp3_11 C1 C2 C6 C15 60.000 10.0 3 -1HM const_34 N20 C21 C22 C25 180.000 10.0 2 -1HM const_31 C25 C22 C23 C24 180.000 10.0 2 -1HM other_tor_1 N26 C25 C22 C23 90.000 10.0 1 -1HM const_25 C22 C23 C24 C18 0.000 10.0 2 -1HM sp2_sp2_5 O3 C4 N14 H9 180.000 5.0 2 -1HM sp2_sp2_4 N14 C4 O3 C1 180.000 5.0 2 -1HM sp2_sp2_2 N14 C4 N5 C6 180.000 5.0 2 -1HM sp2_sp3_5 C12 C7 C6 C15 -90.000 10.0 6 -1HM sp3_sp3_31 F31 C15 C6 C2 180.000 10.0 3 -1HM sp2_sp3_2 C4 N5 C6 C15 120.000 10.0 6 -1HM const_42 F13 C12 C7 C6 0.000 10.0 2 -1HM const_sp2_sp2_2 C10 C11 C12 F13 180.000 5.0 2 -1HM sp2_sp2_15 O19 C17 N16 C9 0.000 5.0 2 -1HM sp2_sp2_19 O19 C17 C18 C24 0.000 5.0 2 -1HM const_44 C17 C18 N20 C21 180.000 10.0 2 -1HM const_23 C17 C18 C24 C23 180.000 10.0 2 +1HM sp3_sp3_1 C27 C1 C2 C6 -60.000 10.0 3 +1HM sp3_sp3_2 C2 C1 C27 F30 180.000 10.0 3 +1HM sp2_sp3_1 C27 C1 O3 C4 180.000 20.0 3 +1HM const_0 C12 C7 C8 C9 0.000 0.0 1 +1HM const_1 C7 C8 C9 N16 180.000 0.0 1 +1HM const_2 C11 C10 C9 N16 180.000 0.0 1 +1HM sp2_sp2_1 C10 C9 N16 C17 180.000 5.0 2 +1HM const_3 C9 C10 C11 C12 0.000 0.0 1 +1HM const_4 C22 C21 N20 C18 0.000 0.0 1 +1HM sp3_sp3_3 C1 C2 C6 C15 60.000 10.0 3 +1HM const_5 N20 C21 C22 C25 180.000 0.0 1 +1HM const_6 C25 C22 C23 C24 180.000 0.0 1 +1HM const_7 C22 C23 C24 C18 0.000 0.0 1 +1HM sp2_sp2_2 O3 C4 N14 H9 180.000 5.0 2 +1HM sp2_sp2_3 N14 C4 O3 C1 180.000 5.0 1 +1HM sp2_sp2_4 N14 C4 N5 C6 180.000 5.0 1 +1HM sp2_sp3_2 C12 C7 C6 C15 -90.000 20.0 6 +1HM sp3_sp3_4 F31 C15 C6 C2 180.000 10.0 3 +1HM sp2_sp3_3 C4 N5 C6 C15 120.000 20.0 6 +1HM const_8 F13 C12 C7 C6 0.000 0.0 1 +1HM const_9 C10 C11 C12 F13 180.000 0.0 1 +1HM sp2_sp2_5 O19 C17 N16 C9 0.000 5.0 2 +1HM sp2_sp2_6 O19 C17 C18 C24 0.000 5.0 2 +1HM const_10 C17 C18 N20 C21 180.000 0.0 1 +1HM const_11 C17 C18 C24 C23 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -253,72 +305,99 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1HM chir_1 C1 O3 C27 C2 positive -1HM chir_2 C6 N5 C15 C7 positive -1HM chir_3 C27 F30 F28 F29 both +1HM chir_1 C1 O3 C27 C2 positive +1HM chir_2 C6 N5 C15 C7 positive +1HM chir_3 C27 F30 F28 F29 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1HM plan-1 C10 0.020 -1HM plan-1 C11 0.020 -1HM plan-1 C12 0.020 -1HM plan-1 C6 0.020 -1HM plan-1 C7 0.020 -1HM plan-1 C8 0.020 -1HM plan-1 C9 0.020 -1HM plan-1 F13 0.020 -1HM plan-1 H6 0.020 -1HM plan-1 H7 0.020 -1HM plan-1 H8 0.020 -1HM plan-1 N16 0.020 -1HM plan-2 C17 0.020 -1HM plan-2 C18 0.020 -1HM plan-2 C21 0.020 -1HM plan-2 C22 0.020 -1HM plan-2 C23 0.020 -1HM plan-2 C24 0.020 -1HM plan-2 C25 0.020 -1HM plan-2 H12 0.020 -1HM plan-2 H13 0.020 -1HM plan-2 H14 0.020 -1HM plan-2 N20 0.020 -1HM plan-3 C4 0.020 -1HM plan-3 N14 0.020 -1HM plan-3 N5 0.020 -1HM plan-3 O3 0.020 -1HM plan-4 C17 0.020 -1HM plan-4 C18 0.020 -1HM plan-4 N16 0.020 -1HM plan-4 O19 0.020 -1HM plan-5 C4 0.020 -1HM plan-5 H10 0.020 -1HM plan-5 H9 0.020 -1HM plan-5 N14 0.020 -1HM plan-6 C17 0.020 -1HM plan-6 C9 0.020 -1HM plan-6 H11 0.020 -1HM plan-6 N16 0.020 +1HM plan-1 C10 0.020 +1HM plan-1 C11 0.020 +1HM plan-1 C12 0.020 +1HM plan-1 C6 0.020 +1HM plan-1 C7 0.020 +1HM plan-1 C8 0.020 +1HM plan-1 C9 0.020 +1HM plan-1 F13 0.020 +1HM plan-1 H6 0.020 +1HM plan-1 H7 0.020 +1HM plan-1 H8 0.020 +1HM plan-1 N16 0.020 +1HM plan-2 C17 0.020 +1HM plan-2 C18 0.020 +1HM plan-2 C21 0.020 +1HM plan-2 C22 0.020 +1HM plan-2 C23 0.020 +1HM plan-2 C24 0.020 +1HM plan-2 C25 0.020 +1HM plan-2 H12 0.020 +1HM plan-2 H13 0.020 +1HM plan-2 H14 0.020 +1HM plan-2 N20 0.020 +1HM plan-3 C4 0.020 +1HM plan-3 N14 0.020 +1HM plan-3 N5 0.020 +1HM plan-3 O3 0.020 +1HM plan-4 C17 0.020 +1HM plan-4 C18 0.020 +1HM plan-4 N16 0.020 +1HM plan-4 O19 0.020 +1HM plan-5 C4 0.020 +1HM plan-5 H10 0.020 +1HM plan-5 H9 0.020 +1HM plan-5 N14 0.020 +1HM plan-6 C17 0.020 +1HM plan-6 C9 0.020 +1HM plan-6 H11 0.020 +1HM plan-6 N16 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1HM ring-1 C1 NO +1HM ring-1 C2 NO +1HM ring-1 C4 NO +1HM ring-1 C6 NO +1HM ring-1 O3 NO +1HM ring-1 N5 NO +1HM ring-2 C12 YES +1HM ring-2 C7 YES +1HM ring-2 C8 YES +1HM ring-2 C9 YES +1HM ring-2 C10 YES +1HM ring-2 C11 YES +1HM ring-3 C18 YES +1HM ring-3 N20 YES +1HM ring-3 C21 YES +1HM ring-3 C22 YES +1HM ring-3 C23 YES +1HM ring-3 C24 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1HM SMILES ACDLabs 12.01 FC(F)(F)C3OC(=NC(c2cc(NC(=O)c1ncc(C#N)cc1)ccc2F)(CF)C3)N -1HM InChI InChI 1.03 InChI=1S/C19H14F5N5O2/c20-9-18(6-15(19(22,23)24)31-17(26)29-18)12-5-11(2-3-13(12)21)28-16(30)14-4-1-10(7-25)8-27-14/h1-5,8,15H,6,9H2,(H2,26,29)(H,28,30)/t15-,18+/m0/s1 -1HM InChIKey InChI 1.03 QCMXWFUAVCHHIA-MAUKXSAKSA-N -1HM SMILES_CANONICAL CACTVS 3.370 NC1=N[C@@](CF)(C[C@H](O1)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F -1HM SMILES CACTVS 3.370 NC1=N[C](CF)(C[CH](O1)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F -1HM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)[C@@]3(C[C@H](OC(=N3)N)C(F)(F)F)CF)F -1HM SMILES "OpenEye OEToolkits" 1.7.6 c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)C3(CC(OC(=N3)N)C(F)(F)F)CF)F +1HM SMILES ACDLabs 12.01 "FC(F)(F)C3OC(=NC(c2cc(NC(=O)c1ncc(C#N)cc1)ccc2F)(CF)C3)N" +1HM InChI InChI 1.03 "InChI=1S/C19H14F5N5O2/c20-9-18(6-15(19(22,23)24)31-17(26)29-18)12-5-11(2-3-13(12)21)28-16(30)14-4-1-10(7-25)8-27-14/h1-5,8,15H,6,9H2,(H2,26,29)(H,28,30)/t15-,18+/m0/s1" +1HM InChIKey InChI 1.03 QCMXWFUAVCHHIA-MAUKXSAKSA-N +1HM SMILES_CANONICAL CACTVS 3.370 "NC1=N[C@@](CF)(C[C@H](O1)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F" +1HM SMILES CACTVS 3.370 "NC1=N[C](CF)(C[CH](O1)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F" +1HM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)[C@@]3(C[C@H](OC(=N3)N)C(F)(F)F)CF)F" +1HM SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)C3(CC(OC(=N3)N)C(F)(F)F)CF)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1HM acedrg 243 "dictionary generator" -1HM acedrg_database 11 "data source" -1HM rdkit 2017.03.2 "Chemoinformatics tool" -1HM refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1HM acedrg 326 "dictionary generator" +1HM acedrg_database 12 "data source" +1HM rdkit 2023.03.3 "Chemoinformatics tool" +1HM servalcat 0.4.120 'optimization tool' diff --git a/1/1HO.cif b/1/1HO.cif index a2bd7d86e..13ffeac68 100644 --- a/1/1HO.cif +++ b/1/1HO.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,115 +7,164 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1HO 1HO N-{3-[(4S)-2-amino-5,5-difluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide NON-POLYMER 42 29 . -# +1HO 1HO "N-{3-[(4S)-2-amino-5,5-difluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide" NON-POLYMER 42 29 . + data_comp_1HO -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1HO C27 C CR16 0 -21.974 -43.196 -3.408 -1HO C28 C CSP 0 -21.720 -43.285 0.334 -1HO C26 C CR16 0 -22.312 -43.451 -2.087 -1HO O22 O O 0 -20.425 -43.148 -5.951 -1HO C20 C C 0 -20.380 -42.264 -5.099 -1HO N19 N NH1 0 -19.987 -40.986 -5.325 -1HO C15 C CR16 0 -20.972 -39.926 -7.274 -1HO C16 C CR16 0 -20.833 -39.274 -8.489 -1HO C17 C CR6 0 -19.567 -39.025 -8.971 -1HO C1 C CR6 0 -15.304 -40.610 -7.822 -1HO C3 C CT 0 -16.990 -39.125 -8.853 -1HO C8 C CR6 0 -18.403 -39.415 -8.295 -1HO C4 C CT 0 -16.652 -39.945 -10.110 -1HO C5 C CH2 0 -16.437 -41.404 -9.797 -1HO C9 C CH2 0 -16.837 -37.626 -9.112 -1HO N2 N NRD6 0 -15.966 -39.428 -7.824 -1HO O6 O O2 0 -15.460 -41.596 -8.737 -1HO N7 N NH2 0 -14.404 -40.889 -6.884 -1HO F10 F F 0 -15.566 -37.259 -9.243 -1HO F11 F F 0 -17.645 -39.829 -11.052 -1HO F12 F F 0 -15.503 -39.445 -10.688 -1HO C13 C CR16 0 -18.569 -40.068 -7.068 -1HO C14 C CR6 0 -19.843 -40.321 -6.569 -1HO F18 F F 0 -19.499 -38.393 -10.165 -1HO C21 C CR6 0 -20.774 -42.552 -3.675 -1HO N23 N NRD6 0 -19.922 -42.167 -2.712 -1HO C24 C CR16 0 -20.255 -42.415 -1.432 -1HO C25 C CR6 0 -21.441 -43.057 -1.060 -1HO N29 N NSP 0 -21.914 -43.462 1.453 -1HO H1 H H 0 -22.547 -43.454 -4.106 -1HO H2 H H 0 -23.123 -43.886 -1.880 -1HO H3 H H 0 -19.790 -40.513 -4.613 -1HO H4 H H 0 -21.828 -40.100 -6.929 -1HO H5 H H 0 -21.590 -39.002 -8.977 -1HO H6 H H 0 -16.125 -41.866 -10.601 -1HO H7 H H 0 -17.285 -41.807 -9.522 -1HO H8 H H 0 -17.229 -37.135 -8.368 -1HO H9 H H 0 -17.310 -37.389 -9.927 -1HO H10 H H 0 -14.239 -40.308 -6.250 -1HO H11 H H 0 -13.977 -41.654 -6.899 -1HO H12 H H 0 -17.826 -40.343 -6.575 -1HO H13 H H 0 -19.657 -42.144 -0.752 +1HO C27 C27 C CR16 0 5.761 0.261 -0.501 +1HO C28 C28 C CSP 0 7.394 -2.768 0.898 +1HO C26 C26 C CR16 0 6.751 -0.617 -0.123 +1HO O22 O22 O O 0 3.576 1.929 -1.199 +1HO C20 C20 C C 0 3.322 0.854 -0.667 +1HO N19 N19 N NH1 0 2.071 0.392 -0.389 +1HO C15 C15 C CR16 0 0.551 2.000 -1.545 +1HO C16 C16 C CR16 0 -0.729 2.457 -1.767 +1HO C17 C17 C CR6 0 -1.774 1.852 -1.112 +1HO C1 C1 C CR6 0 -5.216 0.691 0.287 +1HO C3 C3 C CT 0 -2.832 0.139 0.484 +1HO C8 C8 C CR6 0 -1.606 0.793 -0.221 +1HO C4 C4 C CT 0 -3.217 -1.134 -0.296 +1HO C5 C5 C CH2 0 -4.607 -1.624 0.046 +1HO C9 C9 C CH2 0 -2.562 -0.068 1.981 +1HO N2 N2 N N20 0 -3.954 1.086 0.464 +1HO O6 O6 O O 0 -5.593 -0.560 0.070 +1HO N7 N7 N NH2 0 -6.215 1.563 0.300 +1HO F10 F10 F F 0 -1.907 -1.194 2.256 +1HO F11 F11 F F 0 -2.321 -2.149 -0.080 +1HO F12 F12 F F 0 -3.207 -0.882 -1.643 +1HO C13 C13 C CR16 0 -0.297 0.334 -0.030 +1HO C14 C14 C CR6 0 0.782 0.929 -0.687 +1HO F18 F18 F F 0 -3.013 2.336 -1.358 +1HO C21 C21 C CR6 0 4.437 -0.084 -0.265 +1HO N23 N23 N N20 0 4.080 -1.238 0.319 +1HO C24 C24 C CR16 0 5.042 -2.082 0.683 +1HO C25 C25 C CR6 0 6.400 -1.815 0.483 +1HO N29 N29 N NSP 0 8.183 -3.526 1.228 +1HO H1 H1 H H 0 5.981 1.069 -0.909 +1HO H2 H2 H H 0 7.656 -0.402 -0.275 +1HO H3 H3 H H 0 2.073 -0.373 0.038 +1HO H4 H4 H H 0 1.267 2.404 -1.996 +1HO H5 H5 H H 0 -0.889 3.173 -2.352 +1HO H6 H6 H H 0 -4.595 -2.064 0.925 +1HO H7 H7 H H 0 -4.886 -2.291 -0.620 +1HO H8 H8 H H 0 -2.041 0.678 2.327 +1HO H9 H9 H H 0 -3.406 -0.118 2.464 +1HO H10 H10 H H 0 -6.053 2.413 0.438 +1HO H11 H11 H H 0 -7.041 1.297 0.173 +1HO H12 H12 H H 0 -0.137 -0.380 0.553 +1HO H13 H13 H H 0 4.793 -2.894 1.094 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1HO C27 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<2>,1|C<3>} +1HO C28 C(C[6a]C[6a]2)(N) +1HO C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +1HO O22 O(CC[6a]N) +1HO C20 C(C[6a]C[6a]N[6a])(NC[6a]H)(O) +1HO N19 N(C[6a]C[6a]2)(CC[6a]O)(H) +1HO C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +1HO C16 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +1HO C17 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(F){1|C<3>,1|N<2>,2|C<4>,2|H<1>} +1HO C1 C[6](N[6]C[6])(O[6]C[6])(NHH){1|C<3>,2|C<4>,2|H<1>} +1HO C3 C[6](C[6a]C[6a]2)(C[6]C[6]FF)(N[6]C[6])(CFHH){1|F<1>,1|N<3>,1|O<2>,2|C<3>,3|H<1>} +1HO C8 C[6a](C[6]C[6]N[6]C)(C[6a]C[6a]F)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<3>,2|C<3>,2|F<1>} +1HO C4 C[6](C[6]C[6a]N[6]C)(C[6]O[6]HH)(F)2{3|C<3>} +1HO C5 C[6](C[6]C[6]FF)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|N<2>,1|N<3>} +1HO C9 C(C[6]C[6a]C[6]N[6])(F)(H)2 +1HO N2 N[6](C[6]C[6a]C[6]C)(C[6]O[6]N){1|C<4>,2|C<3>,2|F<1>} +1HO O6 O[6](C[6]C[6]HH)(C[6]N[6]N){1|C<4>,2|F<1>} +1HO N7 N(C[6]N[6]O[6])(H)2 +1HO F10 F(CC[6]HH) +1HO F11 F(C[6]C[6]2F) +1HO F12 F(C[6]C[6]2F) +1HO C13 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>,1|N<2>,2|C<4>} +1HO C14 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|C<4>,1|H<1>} +1HO F18 F(C[6a]C[6a]2) +1HO C21 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNO){1|C<3>,2|H<1>} +1HO N23 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +1HO C24 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +1HO C25 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN){1|C<3>,1|H<1>} +1HO N29 N(CC[6a]) +1HO H1 H(C[6a]C[6a]2) +1HO H2 H(C[6a]C[6a]2) +1HO H3 H(NC[6a]C) +1HO H4 H(C[6a]C[6a]2) +1HO H5 H(C[6a]C[6a]2) +1HO H6 H(C[6]C[6]O[6]H) +1HO H7 H(C[6]C[6]O[6]H) +1HO H8 H(CC[6]FH) +1HO H9 H(CC[6]FH) +1HO H10 H(NC[6]H) +1HO H11 H(NC[6]H) +1HO H12 H(C[6a]C[6a]2) +1HO H13 H(C[6a]C[6a]N[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1HO C4 F11 SINGLE n 1.376 0.0200 1.376 0.0200 -1HO C4 F12 SINGLE n 1.376 0.0200 1.376 0.0200 -1HO C17 F18 SINGLE n 1.351 0.0200 1.351 0.0200 -1HO C4 C5 SINGLE n 1.502 0.0118 1.502 0.0118 -1HO C3 C4 SINGLE n 1.529 0.0100 1.529 0.0100 -1HO C9 F10 SINGLE n 1.328 0.0139 1.328 0.0139 -1HO C3 C9 SINGLE n 1.523 0.0103 1.523 0.0103 -1HO C16 C17 SINGLE y 1.374 0.0100 1.374 0.0100 -1HO C17 C8 DOUBLE y 1.388 0.0100 1.388 0.0100 -1HO C5 O6 SINGLE n 1.450 0.0124 1.450 0.0124 -1HO C3 C8 SINGLE n 1.529 0.0100 1.529 0.0100 -1HO C3 N2 SINGLE n 1.466 0.0158 1.466 0.0158 -1HO C15 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 -1HO C8 C13 SINGLE y 1.388 0.0100 1.388 0.0100 -1HO C1 O6 SINGLE n 1.348 0.0194 1.348 0.0194 -1HO C1 N2 DOUBLE n 1.340 0.0200 1.340 0.0200 -1HO C15 C14 SINGLE y 1.388 0.0100 1.388 0.0100 -1HO C1 N7 SINGLE n 1.323 0.0200 1.323 0.0200 -1HO C13 C14 DOUBLE y 1.388 0.0100 1.388 0.0100 -1HO N19 C14 SINGLE n 1.417 0.0100 1.417 0.0100 -1HO O22 C20 DOUBLE n 1.228 0.0106 1.228 0.0106 -1HO C20 N19 SINGLE n 1.352 0.0123 1.352 0.0123 -1HO C20 C21 SINGLE n 1.503 0.0100 1.503 0.0100 -1HO C27 C21 DOUBLE y 1.385 0.0100 1.385 0.0100 -1HO C21 N23 SINGLE y 1.338 0.0100 1.338 0.0100 -1HO C27 C26 SINGLE y 1.383 0.0120 1.383 0.0120 -1HO N23 C24 DOUBLE y 1.338 0.0130 1.338 0.0130 -1HO C26 C25 DOUBLE y 1.399 0.0124 1.399 0.0124 -1HO C24 C25 SINGLE y 1.395 0.0100 1.395 0.0100 -1HO C28 C25 SINGLE n 1.440 0.0102 1.440 0.0102 -1HO C28 N29 TRIPLE n 1.149 0.0200 1.149 0.0200 -1HO C27 H1 SINGLE n 1.082 0.0130 0.939 0.0148 -1HO C26 H2 SINGLE n 1.082 0.0130 0.943 0.0178 -1HO N19 H3 SINGLE n 1.016 0.0100 0.876 0.0200 -1HO C15 H4 SINGLE n 1.082 0.0130 0.939 0.0128 -1HO C16 H5 SINGLE n 1.082 0.0130 0.941 0.0167 -1HO C5 H6 SINGLE n 1.089 0.0100 0.978 0.0171 -1HO C5 H7 SINGLE n 1.089 0.0100 0.978 0.0171 -1HO C9 H8 SINGLE n 1.089 0.0100 0.973 0.0148 -1HO C9 H9 SINGLE n 1.089 0.0100 0.973 0.0148 -1HO N7 H10 SINGLE n 1.016 0.0100 0.875 0.0200 -1HO N7 H11 SINGLE n 1.016 0.0100 0.875 0.0200 -1HO C13 H12 SINGLE n 1.082 0.0130 0.934 0.0100 -1HO C24 H13 SINGLE n 1.082 0.0130 0.945 0.0109 +1HO C4 F11 SINGLE n 1.371 0.0200 1.371 0.0200 +1HO C4 F12 SINGLE n 1.371 0.0200 1.371 0.0200 +1HO C17 F18 SINGLE n 1.353 0.0200 1.353 0.0200 +1HO C4 C5 SINGLE n 1.506 0.0100 1.506 0.0100 +1HO C3 C4 SINGLE n 1.526 0.0100 1.526 0.0100 +1HO C9 F10 SINGLE n 1.328 0.0195 1.328 0.0195 +1HO C3 C9 SINGLE n 1.522 0.0103 1.522 0.0103 +1HO C16 C17 SINGLE y 1.377 0.0100 1.377 0.0100 +1HO C17 C8 DOUBLE y 1.389 0.0100 1.389 0.0100 +1HO C5 O6 SINGLE n 1.447 0.0100 1.447 0.0100 +1HO C3 C8 SINGLE n 1.536 0.0111 1.536 0.0111 +1HO C3 N2 SINGLE n 1.461 0.0100 1.461 0.0100 +1HO C15 C16 DOUBLE y 1.381 0.0107 1.381 0.0107 +1HO C8 C13 SINGLE y 1.391 0.0100 1.391 0.0100 +1HO C1 O6 SINGLE n 1.316 0.0200 1.316 0.0200 +1HO C1 N2 DOUBLE n 1.322 0.0200 1.322 0.0200 +1HO C15 C14 SINGLE y 1.389 0.0105 1.389 0.0105 +1HO C1 N7 SINGLE n 1.322 0.0152 1.322 0.0152 +1HO C13 C14 DOUBLE y 1.391 0.0100 1.391 0.0100 +1HO N19 C14 SINGLE n 1.417 0.0100 1.417 0.0100 +1HO O22 C20 DOUBLE n 1.224 0.0100 1.224 0.0100 +1HO C20 N19 SINGLE n 1.350 0.0115 1.350 0.0115 +1HO C20 C21 SINGLE n 1.503 0.0100 1.503 0.0100 +1HO C27 C21 DOUBLE y 1.385 0.0100 1.385 0.0100 +1HO C21 N23 SINGLE y 1.338 0.0100 1.338 0.0100 +1HO C27 C26 SINGLE y 1.377 0.0100 1.377 0.0100 +1HO N23 C24 DOUBLE y 1.330 0.0100 1.330 0.0100 +1HO C26 C25 DOUBLE y 1.390 0.0100 1.390 0.0100 +1HO C24 C25 SINGLE y 1.399 0.0107 1.399 0.0107 +1HO C28 C25 SINGLE n 1.438 0.0100 1.438 0.0100 +1HO C28 N29 TRIPLE n 1.143 0.0104 1.143 0.0104 +1HO C27 H1 SINGLE n 1.085 0.0150 0.933 0.0200 +1HO C26 H2 SINGLE n 1.085 0.0150 0.943 0.0163 +1HO N19 H3 SINGLE n 1.013 0.0120 0.873 0.0200 +1HO C15 H4 SINGLE n 1.085 0.0150 0.940 0.0138 +1HO C16 H5 SINGLE n 1.085 0.0150 0.938 0.0142 +1HO C5 H6 SINGLE n 1.092 0.0100 0.983 0.0132 +1HO C5 H7 SINGLE n 1.092 0.0100 0.983 0.0132 +1HO C9 H8 SINGLE n 1.092 0.0100 0.973 0.0153 +1HO C9 H9 SINGLE n 1.092 0.0100 0.973 0.0153 +1HO N7 H10 SINGLE n 1.013 0.0120 0.875 0.0200 +1HO N7 H11 SINGLE n 1.013 0.0120 0.875 0.0200 +1HO C13 H12 SINGLE n 1.085 0.0150 0.936 0.0100 +1HO C24 H13 SINGLE n 1.085 0.0150 0.944 0.0108 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -124,79 +172,80 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1HO C21 C27 C26 118.884 1.50 -1HO C21 C27 H1 120.720 1.50 -1HO C26 C27 H1 120.395 1.50 -1HO C25 C28 N29 177.968 1.50 -1HO C27 C26 C25 119.753 1.50 -1HO C27 C26 H2 120.178 1.50 -1HO C25 C26 H2 120.069 1.50 -1HO O22 C20 N19 125.177 1.50 -1HO O22 C20 C21 121.024 1.50 -1HO N19 C20 C21 113.799 1.50 -1HO C14 N19 C20 128.122 1.50 -1HO C14 N19 H3 116.320 1.66 -1HO C20 N19 H3 115.558 1.81 -1HO C16 C15 C14 120.192 1.50 -1HO C16 C15 H4 119.874 1.50 -1HO C14 C15 H4 119.935 1.50 -1HO C17 C16 C15 118.676 1.50 -1HO C17 C16 H5 120.520 1.50 -1HO C15 C16 H5 120.804 1.50 -1HO F18 C17 C16 117.947 1.50 -1HO F18 C17 C8 119.285 1.50 -1HO C16 C17 C8 122.768 1.50 -1HO O6 C1 N2 127.326 2.43 -1HO O6 C1 N7 112.583 1.72 -1HO N2 C1 N7 120.092 1.93 -1HO C4 C3 C9 111.163 2.25 -1HO C4 C3 C8 112.164 2.36 -1HO C4 C3 N2 112.961 3.00 -1HO C9 C3 C8 109.817 1.60 -1HO C9 C3 N2 106.943 1.50 -1HO C8 C3 N2 110.460 2.74 -1HO C17 C8 C3 120.542 1.50 -1HO C17 C8 C13 118.915 1.66 -1HO C3 C8 C13 120.542 1.50 -1HO F11 C4 F12 106.934 1.73 -1HO F11 C4 C5 108.720 1.50 -1HO F11 C4 C3 108.720 1.50 -1HO F12 C4 C5 108.720 1.50 -1HO F12 C4 C3 108.720 1.50 -1HO C5 C4 C3 111.124 1.57 -1HO C4 C5 O6 111.423 1.50 -1HO C4 C5 H6 109.406 1.50 -1HO C4 C5 H7 109.406 1.50 -1HO O6 C5 H6 108.759 1.50 -1HO O6 C5 H7 108.759 1.50 -1HO H6 C5 H7 108.242 1.50 -1HO F10 C9 C3 112.581 1.50 -1HO F10 C9 H8 109.569 1.50 -1HO F10 C9 H9 109.569 1.50 -1HO C3 C9 H8 109.404 1.50 -1HO C3 C9 H9 109.404 1.50 -1HO H8 C9 H9 109.401 1.50 -1HO C3 N2 C1 118.328 2.71 -1HO C5 O6 C1 119.296 2.75 -1HO C1 N7 H10 119.889 1.50 -1HO C1 N7 H11 119.889 1.50 -1HO H10 N7 H11 120.221 2.14 -1HO C8 C13 C14 119.303 1.50 -1HO C8 C13 H12 120.063 1.50 -1HO C14 C13 H12 120.634 1.50 -1HO C15 C14 C13 120.147 2.01 -1HO C15 C14 N19 119.774 2.93 -1HO C13 C14 N19 120.080 3.00 -1HO C20 C21 C27 119.732 1.50 -1HO C20 C21 N23 117.075 1.50 -1HO C27 C21 N23 123.193 1.50 -1HO C21 N23 C24 117.532 1.50 -1HO N23 C24 C25 123.009 1.50 -1HO N23 C24 H13 118.421 1.50 -1HO C25 C24 H13 118.570 1.50 -1HO C26 C25 C24 117.629 1.50 -1HO C26 C25 C28 122.884 1.50 -1HO C24 C25 C28 119.486 3.00 +1HO C21 C27 C26 118.775 1.50 +1HO C21 C27 H1 120.715 1.50 +1HO C26 C27 H1 120.510 1.50 +1HO C25 C28 N29 180.000 3.00 +1HO C27 C26 C25 119.826 1.50 +1HO C27 C26 H2 119.812 1.50 +1HO C25 C26 H2 120.362 1.50 +1HO O22 C20 N19 125.063 1.50 +1HO O22 C20 C21 120.979 1.50 +1HO N19 C20 C21 113.958 1.50 +1HO C14 N19 C20 127.949 1.50 +1HO C14 N19 H3 116.376 3.00 +1HO C20 N19 H3 115.675 3.00 +1HO C16 C15 C14 120.204 1.50 +1HO C16 C15 H4 119.905 1.50 +1HO C14 C15 H4 119.887 1.50 +1HO C17 C16 C15 118.684 1.50 +1HO C17 C16 H5 120.422 1.50 +1HO C15 C16 H5 120.895 1.50 +1HO F18 C17 C16 117.967 1.50 +1HO F18 C17 C8 119.082 1.50 +1HO C16 C17 C8 122.951 1.50 +1HO O6 C1 N2 127.450 3.00 +1HO O6 C1 N7 112.331 2.83 +1HO N2 C1 N7 120.220 3.00 +1HO C4 C3 C9 110.770 3.00 +1HO C4 C3 C8 111.971 2.79 +1HO C4 C3 N2 110.218 1.70 +1HO C9 C3 C8 109.446 2.20 +1HO C9 C3 N2 107.075 1.50 +1HO C8 C3 N2 110.412 1.74 +1HO C17 C8 C3 120.374 1.50 +1HO C17 C8 C13 118.942 2.58 +1HO C3 C8 C13 120.685 1.52 +1HO F11 C4 F12 107.123 2.07 +1HO F11 C4 C5 108.803 2.44 +1HO F11 C4 C3 108.803 2.44 +1HO F12 C4 C5 108.803 2.44 +1HO F12 C4 C3 108.803 2.44 +1HO C5 C4 C3 109.097 1.50 +1HO C4 C5 O6 111.471 1.73 +1HO C4 C5 H6 109.400 1.68 +1HO C4 C5 H7 109.400 1.68 +1HO O6 C5 H6 108.853 1.79 +1HO O6 C5 H7 108.853 1.79 +1HO H6 C5 H7 108.230 2.10 +1HO F10 C9 C3 112.186 1.50 +1HO F10 C9 H8 107.877 3.00 +1HO F10 C9 H9 107.877 3.00 +1HO C3 C9 H8 109.410 1.50 +1HO C3 C9 H9 109.410 1.50 +1HO H8 C9 H9 110.003 3.00 +1HO C3 N2 C1 118.677 3.00 +1HO C5 O6 C1 119.134 3.00 +1HO C1 N7 H10 119.882 2.84 +1HO C1 N7 H11 119.882 2.84 +1HO H10 N7 H11 120.237 3.00 +1HO C8 C13 C14 119.270 1.50 +1HO C8 C13 H12 120.302 1.50 +1HO C14 C13 H12 120.428 1.50 +1HO C15 C14 C13 119.954 3.00 +1HO C15 C14 N19 119.864 3.00 +1HO C13 C14 N19 120.182 3.00 +1HO C20 C21 C27 119.691 1.50 +1HO C20 C21 N23 117.154 1.50 +1HO C27 C21 N23 123.154 1.50 +1HO C21 N23 C24 116.859 1.50 +1HO N23 C24 C25 122.636 1.50 +1HO N23 C24 H13 118.344 1.50 +1HO C25 C24 H13 119.020 1.50 +1HO C26 C25 C24 118.749 1.50 +1HO C26 C25 C28 121.287 1.50 +1HO C24 C25 C28 119.964 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -207,31 +256,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1HO const_41 C25 C26 C27 C21 0.000 10.0 2 -1HO const_23 C20 C21 C27 C26 180.000 10.0 2 -1HO sp2_sp3_5 C17 C8 C3 C9 -90.000 10.0 6 -1HO sp3_sp3_17 C9 C3 C4 F11 -60.000 10.0 3 -1HO sp3_sp3_22 C4 C3 C9 F10 180.000 10.0 3 -1HO sp2_sp3_2 C1 N2 C3 C9 120.000 10.0 6 -1HO const_13 C14 C13 C8 C17 0.000 10.0 2 -1HO sp3_sp3_10 F11 C4 C5 O6 180.000 10.0 3 -1HO sp3_sp3_1 C4 C5 O6 C1 -60.000 10.0 3 -1HO other_tor_1 N29 C28 C25 C26 90.000 10.0 1 -1HO const_18 C8 C13 C14 N19 180.000 10.0 2 -1HO const_26 C20 C21 N23 C24 180.000 10.0 2 -1HO const_27 C25 C24 N23 C21 0.000 10.0 2 -1HO const_30 N23 C24 C25 C28 180.000 10.0 2 -1HO const_35 C28 C25 C26 C27 180.000 10.0 2 -1HO sp2_sp2_19 O22 C20 C21 C27 0.000 5.0 2 -1HO sp2_sp2_15 O22 C20 N19 C14 0.000 5.0 2 -1HO sp2_sp2_9 C15 C14 N19 C20 180.000 5.0 2 -1HO const_39 N19 C14 C15 C16 180.000 10.0 2 -1HO const_sp2_sp2_1 C14 C15 C16 C17 0.000 5.0 2 -1HO const_sp2_sp2_6 C15 C16 C17 F18 180.000 5.0 2 -1HO const_12 F18 C17 C8 C3 0.000 10.0 2 -1HO sp2_sp2_4 N7 C1 N2 C3 180.000 5.0 2 -1HO sp2_sp2_2 N7 C1 O6 C5 180.000 5.0 2 -1HO sp2_sp2_5 O6 C1 N7 H10 180.000 5.0 2 +1HO const_0 C25 C26 C27 C21 0.000 0.0 1 +1HO const_1 C20 C21 C27 C26 180.000 0.0 1 +1HO sp2_sp3_1 C17 C8 C3 C9 -90.000 20.0 6 +1HO sp3_sp3_1 C9 C3 C4 F11 -60.000 10.0 3 +1HO sp3_sp3_2 C4 C3 C9 F10 180.000 10.0 3 +1HO sp2_sp3_2 C1 N2 C3 C9 120.000 20.0 6 +1HO const_2 C14 C13 C8 C17 0.000 0.0 1 +1HO sp3_sp3_3 F11 C4 C5 O6 180.000 10.0 3 +1HO sp2_sp3_3 C4 C5 O6 C1 -60.000 20.0 3 +1HO const_3 C8 C13 C14 N19 180.000 0.0 1 +1HO const_4 C20 C21 N23 C24 180.000 0.0 1 +1HO const_5 C25 C24 N23 C21 0.000 0.0 1 +1HO const_6 N23 C24 C25 C28 180.000 0.0 1 +1HO const_7 C28 C25 C26 C27 180.000 0.0 1 +1HO sp2_sp2_1 O22 C20 C21 C27 0.000 5.0 2 +1HO sp2_sp2_2 O22 C20 N19 C14 0.000 5.0 2 +1HO sp2_sp2_3 C15 C14 N19 C20 180.000 5.0 2 +1HO const_8 N19 C14 C15 C16 180.000 0.0 1 +1HO const_9 C14 C15 C16 C17 0.000 0.0 1 +1HO const_10 C15 C16 C17 F18 180.000 0.0 1 +1HO const_11 F18 C17 C8 C3 0.000 0.0 1 +1HO sp2_sp2_4 N7 C1 N2 C3 180.000 5.0 1 +1HO sp2_sp2_5 N7 C1 O6 C5 180.000 5.0 1 +1HO sp2_sp2_6 O6 C1 N7 H10 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -240,71 +289,98 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1HO chir_1 C3 N2 C4 C9 positive -1HO chir_2 C4 F11 F12 C5 both +1HO chir_1 C3 N2 C4 C9 positive +1HO chir_2 C4 F11 F12 C5 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1HO plan-1 C20 0.020 -1HO plan-1 C21 0.020 -1HO plan-1 C24 0.020 -1HO plan-1 C25 0.020 -1HO plan-1 C26 0.020 -1HO plan-1 C27 0.020 -1HO plan-1 C28 0.020 -1HO plan-1 H1 0.020 -1HO plan-1 H13 0.020 -1HO plan-1 H2 0.020 -1HO plan-1 N23 0.020 -1HO plan-2 C13 0.020 -1HO plan-2 C14 0.020 -1HO plan-2 C15 0.020 -1HO plan-2 C16 0.020 -1HO plan-2 C17 0.020 -1HO plan-2 C3 0.020 -1HO plan-2 C8 0.020 -1HO plan-2 F18 0.020 -1HO plan-2 H12 0.020 -1HO plan-2 H4 0.020 -1HO plan-2 H5 0.020 -1HO plan-2 N19 0.020 -1HO plan-3 C20 0.020 -1HO plan-3 C21 0.020 -1HO plan-3 N19 0.020 -1HO plan-3 O22 0.020 -1HO plan-4 C14 0.020 -1HO plan-4 C20 0.020 -1HO plan-4 H3 0.020 -1HO plan-4 N19 0.020 -1HO plan-5 C1 0.020 -1HO plan-5 N2 0.020 -1HO plan-5 N7 0.020 -1HO plan-5 O6 0.020 -1HO plan-6 C1 0.020 -1HO plan-6 H10 0.020 -1HO plan-6 H11 0.020 -1HO plan-6 N7 0.020 +1HO plan-1 C20 0.020 +1HO plan-1 C21 0.020 +1HO plan-1 C24 0.020 +1HO plan-1 C25 0.020 +1HO plan-1 C26 0.020 +1HO plan-1 C27 0.020 +1HO plan-1 C28 0.020 +1HO plan-1 H1 0.020 +1HO plan-1 H13 0.020 +1HO plan-1 H2 0.020 +1HO plan-1 N23 0.020 +1HO plan-2 C13 0.020 +1HO plan-2 C14 0.020 +1HO plan-2 C15 0.020 +1HO plan-2 C16 0.020 +1HO plan-2 C17 0.020 +1HO plan-2 C3 0.020 +1HO plan-2 C8 0.020 +1HO plan-2 F18 0.020 +1HO plan-2 H12 0.020 +1HO plan-2 H4 0.020 +1HO plan-2 H5 0.020 +1HO plan-2 N19 0.020 +1HO plan-3 C20 0.020 +1HO plan-3 C21 0.020 +1HO plan-3 N19 0.020 +1HO plan-3 O22 0.020 +1HO plan-4 C14 0.020 +1HO plan-4 C20 0.020 +1HO plan-4 H3 0.020 +1HO plan-4 N19 0.020 +1HO plan-5 C1 0.020 +1HO plan-5 N2 0.020 +1HO plan-5 N7 0.020 +1HO plan-5 O6 0.020 +1HO plan-6 C1 0.020 +1HO plan-6 H10 0.020 +1HO plan-6 H11 0.020 +1HO plan-6 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1HO ring-1 C27 YES +1HO ring-1 C26 YES +1HO ring-1 C21 YES +1HO ring-1 N23 YES +1HO ring-1 C24 YES +1HO ring-1 C25 YES +1HO ring-2 C1 NO +1HO ring-2 C3 NO +1HO ring-2 C4 NO +1HO ring-2 C5 NO +1HO ring-2 N2 NO +1HO ring-2 O6 NO +1HO ring-3 C15 YES +1HO ring-3 C16 YES +1HO ring-3 C17 YES +1HO ring-3 C8 YES +1HO ring-3 C13 YES +1HO ring-3 C14 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1HO SMILES ACDLabs 12.01 FC1(F)C(N=C(OC1)N)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)CF -1HO InChI InChI 1.03 InChI=1S/C18H13F4N5O2/c19-8-17(18(21,22)9-29-16(24)27-17)12-5-11(2-3-13(12)20)26-15(28)14-4-1-10(6-23)7-25-14/h1-5,7H,8-9H2,(H2,24,27)(H,26,28)/t17-/m1/s1 -1HO InChIKey InChI 1.03 OIFTUNMTFHXWBX-QGZVFWFLSA-N -1HO SMILES_CANONICAL CACTVS 3.370 NC1=N[C@](CF)(c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F)C(F)(F)CO1 -1HO SMILES CACTVS 3.370 NC1=N[C](CF)(c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F)C(F)(F)CO1 -1HO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)[C@@]3(C(COC(=N3)N)(F)F)CF)F -1HO SMILES "OpenEye OEToolkits" 1.7.6 c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)C3(C(COC(=N3)N)(F)F)CF)F +1HO SMILES ACDLabs 12.01 "FC1(F)C(N=C(OC1)N)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)CF" +1HO InChI InChI 1.03 "InChI=1S/C18H13F4N5O2/c19-8-17(18(21,22)9-29-16(24)27-17)12-5-11(2-3-13(12)20)26-15(28)14-4-1-10(6-23)7-25-14/h1-5,7H,8-9H2,(H2,24,27)(H,26,28)/t17-/m1/s1" +1HO InChIKey InChI 1.03 OIFTUNMTFHXWBX-QGZVFWFLSA-N +1HO SMILES_CANONICAL CACTVS 3.370 "NC1=N[C@](CF)(c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F)C(F)(F)CO1" +1HO SMILES CACTVS 3.370 "NC1=N[C](CF)(c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F)C(F)(F)CO1" +1HO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)[C@@]3(C(COC(=N3)N)(F)F)CF)F" +1HO SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)C3(C(COC(=N3)N)(F)F)CF)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1HO acedrg 243 "dictionary generator" -1HO acedrg_database 11 "data source" -1HO rdkit 2017.03.2 "Chemoinformatics tool" -1HO refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1HO acedrg 326 "dictionary generator" +1HO acedrg_database 12 "data source" +1HO rdkit 2023.03.3 "Chemoinformatics tool" +1HO servalcat 0.4.120 'optimization tool' diff --git a/1/1HQ.cif b/1/1HQ.cif index e7ae3d3dd..af8ad2d75 100644 --- a/1/1HQ.cif +++ b/1/1HQ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,115 +7,164 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1HQ 1HQ N-{3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide NON-POLYMER 42 28 . -# +1HQ 1HQ "N-{3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide" NON-POLYMER 42 28 . + data_comp_1HQ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1HQ C2 C CR16 0 -22.349 -43.384 -2.103 -1HQ C3 C CR16 0 -22.087 -43.173 -3.449 -1HQ C4 C CR6 0 -21.107 -42.252 -3.804 -1HQ N5 N NRD6 0 -20.400 -41.562 -2.894 -1HQ C6 C CR16 0 -20.659 -41.769 -1.589 -1HQ N9 N NH1 0 -20.131 -40.845 -5.510 -1HQ C15 C CR6 0 -19.624 -38.937 -9.177 -1HQ C1 C CR6 0 -21.625 -42.672 -1.134 -1HQ C7 C C 0 -20.793 -42.004 -5.258 -1HQ O8 O O 0 -21.119 -42.816 -6.121 -1HQ C10 C CSP 0 -21.840 -42.833 0.281 -1HQ N11 N NSP 0 -22.018 -43.064 1.396 -1HQ C12 C CR6 0 -19.946 -40.195 -6.757 -1HQ C13 C CR16 0 -21.058 -39.874 -7.525 -1HQ C14 C CR16 0 -20.897 -39.240 -8.747 -1HQ C16 C CR6 0 -18.479 -39.249 -8.435 -1HQ C17 C CR16 0 -18.664 -39.887 -7.203 -1HQ F18 F F 0 -19.530 -38.319 -10.377 -1HQ C19 C CT 0 -17.064 -38.896 -8.938 -1HQ C20 C CH2 0 -16.713 -39.609 -10.253 -1HQ C21 C CH2 0 -16.502 -41.089 -10.048 -1HQ O22 O O2 0 -15.539 -41.353 -8.994 -1HQ C23 C CR6 0 -15.368 -40.419 -8.028 -1HQ N24 N NRD6 0 -16.025 -39.243 -7.942 -1HQ C25 C CH1 0 -16.936 -37.385 -9.129 -1HQ F26 F F 0 -17.421 -36.706 -8.095 -1HQ F27 F F 0 -15.672 -36.998 -9.271 -1HQ N28 N NH2 0 -14.445 -40.751 -7.130 -1HQ H1 H H 0 -23.010 -44.002 -1.839 -1HQ H2 H H 0 -22.566 -43.645 -4.104 -1HQ H3 H H 0 -20.163 -41.281 -0.951 -1HQ H4 H H 0 -19.765 -40.453 -4.815 -1HQ H5 H H 0 -21.919 -40.086 -7.217 -1HQ H6 H H 0 -21.644 -39.017 -9.274 -1HQ H7 H H 0 -17.928 -40.110 -6.674 -1HQ H8 H H 0 -17.432 -39.470 -10.917 -1HQ H9 H H 0 -15.887 -39.213 -10.629 -1HQ H10 H H 0 -16.175 -41.494 -10.884 -1HQ H11 H H 0 -17.355 -41.519 -9.814 -1HQ H12 H H 0 -17.424 -37.128 -9.928 -1HQ H13 H H 0 -14.266 -40.208 -6.467 -1HQ H14 H H 0 -14.016 -41.512 -7.201 +1HQ C2 C2 C CR16 0 -22.238 -43.300 -1.944 +1HQ C3 C3 C CR16 0 -22.201 -43.070 -3.300 +1HQ C4 C4 C CR6 0 -21.255 -42.186 -3.803 +1HQ N5 N5 N N20 0 -20.389 -41.527 -3.020 +1HQ C6 C6 C CR16 0 -20.432 -41.752 -1.708 +1HQ N9 N9 N NH1 0 -20.195 -41.077 -5.681 +1HQ C15 C15 C CR6 0 -19.600 -38.986 -9.244 +1HQ C1 C1 C CR6 0 -21.343 -42.633 -1.119 +1HQ C7 C7 C C 0 -21.199 -41.908 -5.288 +1HQ O8 O8 O O 0 -22.035 -42.393 -6.042 +1HQ C10 C10 C CSP 0 -21.340 -42.834 0.305 +1HQ N11 N11 N NSP 0 -21.338 -42.993 1.437 +1HQ C12 C12 C CR6 0 -20.031 -40.344 -6.893 +1HQ C13 C13 C CR16 0 -21.098 -40.019 -7.724 +1HQ C14 C14 C CR16 0 -20.886 -39.321 -8.891 +1HQ C16 C16 C CR6 0 -18.483 -39.310 -8.465 +1HQ C17 C17 C CR16 0 -18.733 -40.009 -7.278 +1HQ F18 F18 F F 0 -19.467 -38.309 -10.412 +1HQ C19 C19 C CT 0 -17.029 -38.925 -8.876 +1HQ C20 C20 C CH2 0 -16.607 -39.593 -10.218 +1HQ C21 C21 C CH2 0 -16.346 -41.069 -10.025 +1HQ O22 O22 O O 0 -15.418 -41.315 -8.937 +1HQ C23 C23 C CR6 0 -15.345 -40.447 -7.935 +1HQ N24 N24 N N20 0 -16.059 -39.319 -7.847 +1HQ C25 C25 C CH1 0 -16.888 -37.404 -8.946 +1HQ F26 F26 F F 0 -17.342 -36.800 -7.852 +1HQ F27 F27 F F 0 -15.628 -36.998 -9.111 +1HQ N28 N28 N NH2 0 -14.471 -40.781 -6.995 +1HQ H1 H1 H H 0 -22.867 -43.902 -1.583 +1HQ H2 H2 H H 0 -22.794 -43.513 -3.867 +1HQ H3 H3 H H 0 -19.818 -41.294 -1.156 +1HQ H4 H4 H H 0 -19.556 -40.975 -5.088 +1HQ H5 H5 H H 0 -21.975 -40.238 -7.471 +1HQ H6 H6 H H 0 -21.605 -39.084 -9.444 +1HQ H7 H7 H H 0 -18.021 -40.250 -6.722 +1HQ H8 H8 H H 0 -17.319 -39.467 -10.893 +1HQ H9 H9 H H 0 -15.784 -39.162 -10.561 +1HQ H10 H10 H H 0 -15.971 -41.448 -10.855 +1HQ H11 H11 H H 0 -17.194 -41.533 -9.833 +1HQ H12 H12 H H 0 -17.396 -37.054 -9.698 +1HQ H13 H13 H H 0 -14.360 -40.263 -6.298 +1HQ H14 H14 H H 0 -14.001 -41.517 -7.066 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1HQ C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +1HQ C3 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<2>,1|C<3>} +1HQ C4 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNO){1|C<3>,2|H<1>} +1HQ N5 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +1HQ C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +1HQ N9 N(C[6a]C[6a]2)(CC[6a]O)(H) +1HQ C15 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(F){1|C<3>,1|N<2>,2|C<4>,2|H<1>} +1HQ C1 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN){1|C<3>,1|H<1>} +1HQ C7 C(C[6a]C[6a]N[6a])(NC[6a]H)(O) +1HQ O8 O(CC[6a]N) +1HQ C10 C(C[6a]C[6a]2)(N) +1HQ N11 N(CC[6a]) +1HQ C12 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|C<4>,1|H<1>} +1HQ C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +1HQ C14 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +1HQ C16 C[6a](C[6]C[6]N[6]C)(C[6a]C[6a]F)(C[6a]C[6a]H){1|C<4>,1|N<3>,2|C<3>,3|H<1>} +1HQ C17 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>,1|N<2>,2|C<4>} +1HQ F18 F(C[6a]C[6a]2) +1HQ C19 C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6])(CFFH){1|F<1>,1|N<3>,1|O<2>,2|C<3>,3|H<1>} +1HQ C20 C[6](C[6]C[6a]N[6]C)(C[6]O[6]HH)(H)2{3|C<3>} +1HQ C21 C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|N<2>,1|N<3>} +1HQ O22 O[6](C[6]C[6]HH)(C[6]N[6]N){1|C<4>,2|H<1>} +1HQ C23 C[6](N[6]C[6])(O[6]C[6])(NHH){1|C<3>,2|C<4>,2|H<1>} +1HQ N24 N[6](C[6]C[6a]C[6]C)(C[6]O[6]N){1|C<4>,2|C<3>,2|H<1>} +1HQ C25 C(C[6]C[6a]C[6]N[6])(F)2(H) +1HQ F26 F(CC[6]FH) +1HQ F27 F(CC[6]FH) +1HQ N28 N(C[6]N[6]O[6])(H)2 +1HQ H1 H(C[6a]C[6a]2) +1HQ H2 H(C[6a]C[6a]2) +1HQ H3 H(C[6a]C[6a]N[6a]) +1HQ H4 H(NC[6a]C) +1HQ H5 H(C[6a]C[6a]2) +1HQ H6 H(C[6a]C[6a]2) +1HQ H7 H(C[6a]C[6a]2) +1HQ H8 H(C[6]C[6]2H) +1HQ H9 H(C[6]C[6]2H) +1HQ H10 H(C[6]C[6]O[6]H) +1HQ H11 H(C[6]C[6]O[6]H) +1HQ H12 H(CC[6]FF) +1HQ H13 H(NC[6]H) +1HQ H14 H(NC[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1HQ C15 F18 SINGLE n 1.351 0.0200 1.351 0.0200 -1HQ C20 C21 SINGLE n 1.503 0.0121 1.503 0.0121 -1HQ C19 C20 SINGLE n 1.529 0.0100 1.529 0.0100 -1HQ C25 F27 SINGLE n 1.328 0.0139 1.328 0.0139 -1HQ C19 C25 SINGLE n 1.523 0.0103 1.523 0.0103 -1HQ C25 F26 SINGLE n 1.328 0.0139 1.328 0.0139 -1HQ C15 C14 DOUBLE y 1.374 0.0100 1.374 0.0100 -1HQ C15 C16 SINGLE y 1.388 0.0100 1.388 0.0100 -1HQ C21 O22 SINGLE n 1.450 0.0105 1.450 0.0105 -1HQ C13 C14 SINGLE y 1.385 0.0100 1.385 0.0100 -1HQ C16 C19 SINGLE n 1.529 0.0100 1.529 0.0100 -1HQ C19 N24 SINGLE n 1.466 0.0158 1.466 0.0158 -1HQ C16 C17 DOUBLE y 1.388 0.0100 1.388 0.0100 -1HQ O22 C23 SINGLE n 1.348 0.0194 1.348 0.0194 -1HQ C12 C13 DOUBLE y 1.388 0.0100 1.388 0.0100 -1HQ C23 N24 DOUBLE n 1.340 0.0200 1.340 0.0200 -1HQ C23 N28 SINGLE n 1.323 0.0200 1.323 0.0200 -1HQ C12 C17 SINGLE y 1.388 0.0100 1.388 0.0100 -1HQ N9 C12 SINGLE n 1.417 0.0100 1.417 0.0100 -1HQ C7 O8 DOUBLE n 1.228 0.0106 1.228 0.0106 -1HQ N9 C7 SINGLE n 1.352 0.0123 1.352 0.0123 -1HQ C4 C7 SINGLE n 1.503 0.0100 1.503 0.0100 -1HQ C3 C4 SINGLE y 1.385 0.0100 1.385 0.0100 -1HQ C4 N5 DOUBLE y 1.338 0.0100 1.338 0.0100 -1HQ C2 C3 DOUBLE y 1.383 0.0120 1.383 0.0120 -1HQ N5 C6 SINGLE y 1.338 0.0130 1.338 0.0130 -1HQ C2 C1 SINGLE y 1.399 0.0124 1.399 0.0124 -1HQ C6 C1 DOUBLE y 1.395 0.0100 1.395 0.0100 -1HQ C1 C10 SINGLE n 1.440 0.0102 1.440 0.0102 -1HQ C10 N11 TRIPLE n 1.149 0.0200 1.149 0.0200 -1HQ C2 H1 SINGLE n 1.082 0.0130 0.943 0.0178 -1HQ C3 H2 SINGLE n 1.082 0.0130 0.939 0.0148 -1HQ C6 H3 SINGLE n 1.082 0.0130 0.945 0.0109 -1HQ N9 H4 SINGLE n 1.016 0.0100 0.876 0.0200 -1HQ C13 H5 SINGLE n 1.082 0.0130 0.939 0.0128 -1HQ C14 H6 SINGLE n 1.082 0.0130 0.941 0.0167 -1HQ C17 H7 SINGLE n 1.082 0.0130 0.934 0.0100 -1HQ C20 H8 SINGLE n 1.089 0.0100 0.990 0.0100 -1HQ C20 H9 SINGLE n 1.089 0.0100 0.990 0.0100 -1HQ C21 H10 SINGLE n 1.089 0.0100 0.984 0.0137 -1HQ C21 H11 SINGLE n 1.089 0.0100 0.984 0.0137 -1HQ C25 H12 SINGLE n 1.089 0.0100 0.973 0.0148 -1HQ N28 H13 SINGLE n 1.016 0.0100 0.875 0.0200 -1HQ N28 H14 SINGLE n 1.016 0.0100 0.875 0.0200 +1HQ C15 F18 SINGLE n 1.353 0.0200 1.353 0.0200 +1HQ C20 C21 SINGLE n 1.506 0.0100 1.506 0.0100 +1HQ C19 C20 SINGLE n 1.527 0.0137 1.527 0.0137 +1HQ C25 F27 SINGLE n 1.328 0.0195 1.328 0.0195 +1HQ C19 C25 SINGLE n 1.522 0.0103 1.522 0.0103 +1HQ C25 F26 SINGLE n 1.328 0.0195 1.328 0.0195 +1HQ C15 C14 DOUBLE y 1.377 0.0100 1.377 0.0100 +1HQ C15 C16 SINGLE y 1.389 0.0100 1.389 0.0100 +1HQ C21 O22 SINGLE n 1.448 0.0102 1.448 0.0102 +1HQ C13 C14 SINGLE y 1.381 0.0107 1.381 0.0107 +1HQ C16 C19 SINGLE n 1.536 0.0111 1.536 0.0111 +1HQ C19 N24 SINGLE n 1.461 0.0100 1.461 0.0100 +1HQ C16 C17 DOUBLE y 1.391 0.0100 1.391 0.0100 +1HQ O22 C23 SINGLE n 1.316 0.0200 1.316 0.0200 +1HQ C12 C13 DOUBLE y 1.389 0.0105 1.389 0.0105 +1HQ C23 N24 DOUBLE n 1.322 0.0200 1.322 0.0200 +1HQ C23 N28 SINGLE n 1.322 0.0152 1.322 0.0152 +1HQ C12 C17 SINGLE y 1.391 0.0100 1.391 0.0100 +1HQ N9 C12 SINGLE n 1.417 0.0100 1.417 0.0100 +1HQ C7 O8 DOUBLE n 1.224 0.0100 1.224 0.0100 +1HQ N9 C7 SINGLE n 1.350 0.0115 1.350 0.0115 +1HQ C4 C7 SINGLE n 1.503 0.0100 1.503 0.0100 +1HQ C3 C4 SINGLE y 1.385 0.0100 1.385 0.0100 +1HQ C4 N5 DOUBLE y 1.338 0.0100 1.338 0.0100 +1HQ C2 C3 DOUBLE y 1.377 0.0100 1.377 0.0100 +1HQ N5 C6 SINGLE y 1.330 0.0100 1.330 0.0100 +1HQ C2 C1 SINGLE y 1.390 0.0100 1.390 0.0100 +1HQ C6 C1 DOUBLE y 1.399 0.0107 1.399 0.0107 +1HQ C1 C10 SINGLE n 1.438 0.0100 1.438 0.0100 +1HQ C10 N11 TRIPLE n 1.143 0.0104 1.143 0.0104 +1HQ C2 H1 SINGLE n 1.085 0.0150 0.943 0.0163 +1HQ C3 H2 SINGLE n 1.085 0.0150 0.933 0.0200 +1HQ C6 H3 SINGLE n 1.085 0.0150 0.944 0.0108 +1HQ N9 H4 SINGLE n 1.013 0.0120 0.873 0.0200 +1HQ C13 H5 SINGLE n 1.085 0.0150 0.940 0.0138 +1HQ C14 H6 SINGLE n 1.085 0.0150 0.938 0.0142 +1HQ C17 H7 SINGLE n 1.085 0.0150 0.936 0.0100 +1HQ C20 H8 SINGLE n 1.092 0.0100 0.990 0.0100 +1HQ C20 H9 SINGLE n 1.092 0.0100 0.990 0.0100 +1HQ C21 H10 SINGLE n 1.092 0.0100 0.986 0.0150 +1HQ C21 H11 SINGLE n 1.092 0.0100 0.986 0.0150 +1HQ C25 H12 SINGLE n 1.092 0.0100 0.973 0.0153 +1HQ N28 H13 SINGLE n 1.013 0.0120 0.875 0.0200 +1HQ N28 H14 SINGLE n 1.013 0.0120 0.875 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -124,79 +172,80 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1HQ C3 C2 C1 119.753 1.50 -1HQ C3 C2 H1 120.178 1.50 -1HQ C1 C2 H1 120.069 1.50 -1HQ C4 C3 C2 118.884 1.50 -1HQ C4 C3 H2 120.720 1.50 -1HQ C2 C3 H2 120.395 1.50 -1HQ C7 C4 C3 119.732 1.50 -1HQ C7 C4 N5 117.075 1.50 -1HQ C3 C4 N5 123.193 1.50 -1HQ C4 N5 C6 117.532 1.50 -1HQ N5 C6 C1 123.009 1.50 -1HQ N5 C6 H3 118.421 1.50 -1HQ C1 C6 H3 118.570 1.50 -1HQ C12 N9 C7 128.122 1.50 -1HQ C12 N9 H4 116.320 1.66 -1HQ C7 N9 H4 115.558 1.81 -1HQ F18 C15 C14 117.947 1.50 -1HQ F18 C15 C16 119.285 1.50 -1HQ C14 C15 C16 122.768 1.50 -1HQ C2 C1 C6 117.629 1.50 -1HQ C2 C1 C10 122.884 1.50 -1HQ C6 C1 C10 119.486 3.00 -1HQ O8 C7 N9 125.177 1.50 -1HQ O8 C7 C4 121.024 1.50 -1HQ N9 C7 C4 113.799 1.50 -1HQ C1 C10 N11 177.968 1.50 -1HQ C13 C12 C17 120.147 2.01 -1HQ C13 C12 N9 119.774 2.93 -1HQ C17 C12 N9 120.080 3.00 -1HQ C14 C13 C12 120.192 1.50 -1HQ C14 C13 H5 119.874 1.50 -1HQ C12 C13 H5 119.935 1.50 -1HQ C15 C14 C13 118.676 1.50 -1HQ C15 C14 H6 120.520 1.50 -1HQ C13 C14 H6 120.804 1.50 -1HQ C15 C16 C19 120.542 1.50 -1HQ C15 C16 C17 118.915 1.66 -1HQ C19 C16 C17 120.542 1.50 -1HQ C16 C17 C12 119.303 1.50 -1HQ C16 C17 H7 120.063 1.50 -1HQ C12 C17 H7 120.634 1.50 -1HQ C20 C19 C25 111.163 2.25 -1HQ C20 C19 C16 112.164 2.36 -1HQ C20 C19 N24 112.961 3.00 -1HQ C25 C19 C16 109.817 1.60 -1HQ C25 C19 N24 106.943 1.50 -1HQ C16 C19 N24 110.460 2.74 -1HQ C21 C20 C19 111.124 1.57 -1HQ C21 C20 H8 109.927 1.50 -1HQ C21 C20 H9 109.927 1.50 -1HQ C19 C20 H8 109.791 1.50 -1HQ C19 C20 H9 109.791 1.50 -1HQ H8 C20 H9 108.019 1.50 -1HQ C20 C21 O22 111.066 1.50 -1HQ C20 C21 H10 109.621 1.50 -1HQ C20 C21 H11 109.621 1.50 -1HQ O22 C21 H10 108.759 1.50 -1HQ O22 C21 H11 108.759 1.50 -1HQ H10 C21 H11 108.090 1.50 -1HQ C21 O22 C23 119.296 2.75 -1HQ O22 C23 N24 127.326 2.43 -1HQ O22 C23 N28 112.583 1.72 -1HQ N24 C23 N28 120.092 1.93 -1HQ C19 N24 C23 118.328 2.71 -1HQ F27 C25 C19 112.581 1.50 -1HQ F27 C25 F26 107.429 1.50 -1HQ F27 C25 H12 109.569 1.50 -1HQ C19 C25 F26 112.581 1.50 -1HQ C19 C25 H12 109.404 1.50 -1HQ F26 C25 H12 109.569 1.50 -1HQ C23 N28 H13 119.889 1.50 -1HQ C23 N28 H14 119.889 1.50 -1HQ H13 N28 H14 120.221 2.14 +1HQ C3 C2 C1 119.826 1.50 +1HQ C3 C2 H1 119.812 1.50 +1HQ C1 C2 H1 120.362 1.50 +1HQ C4 C3 C2 118.775 1.50 +1HQ C4 C3 H2 120.715 1.50 +1HQ C2 C3 H2 120.510 1.50 +1HQ C7 C4 C3 119.691 1.50 +1HQ C7 C4 N5 117.154 1.50 +1HQ C3 C4 N5 123.154 1.50 +1HQ C4 N5 C6 116.859 1.50 +1HQ N5 C6 C1 122.636 1.50 +1HQ N5 C6 H3 118.344 1.50 +1HQ C1 C6 H3 119.020 1.50 +1HQ C12 N9 C7 127.949 1.50 +1HQ C12 N9 H4 116.376 3.00 +1HQ C7 N9 H4 115.675 3.00 +1HQ F18 C15 C14 117.967 1.50 +1HQ F18 C15 C16 119.082 1.50 +1HQ C14 C15 C16 122.951 1.50 +1HQ C2 C1 C6 118.749 1.50 +1HQ C2 C1 C10 121.287 1.50 +1HQ C6 C1 C10 119.964 1.50 +1HQ O8 C7 N9 125.063 1.50 +1HQ O8 C7 C4 120.979 1.50 +1HQ N9 C7 C4 113.958 1.50 +1HQ C1 C10 N11 180.000 3.00 +1HQ C13 C12 C17 119.954 3.00 +1HQ C13 C12 N9 119.864 3.00 +1HQ C17 C12 N9 120.182 3.00 +1HQ C14 C13 C12 120.204 1.50 +1HQ C14 C13 H5 119.905 1.50 +1HQ C12 C13 H5 119.887 1.50 +1HQ C15 C14 C13 118.684 1.50 +1HQ C15 C14 H6 120.422 1.50 +1HQ C13 C14 H6 120.895 1.50 +1HQ C15 C16 C19 120.374 1.50 +1HQ C15 C16 C17 118.942 2.58 +1HQ C19 C16 C17 120.685 1.52 +1HQ C16 C17 C12 119.270 1.50 +1HQ C16 C17 H7 120.302 1.50 +1HQ C12 C17 H7 120.428 1.50 +1HQ C20 C19 C25 110.770 3.00 +1HQ C20 C19 C16 111.609 1.50 +1HQ C20 C19 N24 110.218 1.70 +1HQ C25 C19 C16 109.446 2.20 +1HQ C25 C19 N24 107.075 1.50 +1HQ C16 C19 N24 110.412 1.74 +1HQ C21 C20 C19 109.097 1.50 +1HQ C21 C20 H8 109.957 1.50 +1HQ C21 C20 H9 109.957 1.50 +1HQ C19 C20 H8 109.441 1.50 +1HQ C19 C20 H9 109.441 1.50 +1HQ H8 C20 H9 108.371 1.50 +1HQ C20 C21 O22 111.232 1.55 +1HQ C20 C21 H10 109.523 1.50 +1HQ C20 C21 H11 109.523 1.50 +1HQ O22 C21 H10 108.853 1.79 +1HQ O22 C21 H11 108.853 1.79 +1HQ H10 C21 H11 108.107 1.50 +1HQ C21 O22 C23 119.134 3.00 +1HQ O22 C23 N24 127.450 3.00 +1HQ O22 C23 N28 112.331 2.83 +1HQ N24 C23 N28 120.220 3.00 +1HQ C19 N24 C23 118.677 3.00 +1HQ F27 C25 C19 112.186 1.50 +1HQ F27 C25 F26 107.353 3.00 +1HQ F27 C25 H12 106.933 3.00 +1HQ C19 C25 F26 112.186 1.50 +1HQ C19 C25 H12 109.410 1.50 +1HQ F26 C25 H12 106.933 3.00 +1HQ C23 N28 H13 119.882 2.84 +1HQ C23 N28 H14 119.882 2.84 +1HQ H13 N28 H14 120.237 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -207,31 +256,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1HQ const_21 C1 C2 C3 C4 0.000 10.0 2 -1HQ const_43 C10 C1 C2 C3 180.000 10.0 2 -1HQ const_11 N9 C12 C13 C14 180.000 10.0 2 -1HQ const_15 N9 C12 C17 C16 180.000 10.0 2 -1HQ const_sp2_sp2_5 C12 C13 C14 C15 0.000 5.0 2 -1HQ const_17 C15 C16 C17 C12 0.000 10.0 2 -1HQ sp2_sp3_2 C15 C16 C19 C25 -90.000 10.0 6 -1HQ sp3_sp3_4 C25 C19 C20 C21 -60.000 10.0 3 -1HQ sp2_sp3_8 C23 N24 C19 C25 120.000 10.0 6 -1HQ sp3_sp3_23 C20 C19 C25 F27 -60.000 10.0 3 -1HQ sp3_sp3_10 C19 C20 C21 O22 -60.000 10.0 3 -1HQ const_26 C2 C3 C4 C7 180.000 10.0 2 -1HQ sp3_sp3_19 C20 C21 O22 C23 60.000 10.0 3 -1HQ sp2_sp2_2 N28 C23 O22 C21 180.000 5.0 2 -1HQ sp2_sp2_4 N28 C23 N24 C19 180.000 5.0 2 -1HQ sp2_sp2_5 O22 C23 N28 H13 180.000 5.0 2 -1HQ const_30 C7 C4 N5 C6 180.000 10.0 2 -1HQ sp2_sp2_18 C3 C4 C7 O8 0.000 5.0 2 -1HQ const_31 C1 C6 N5 C4 0.000 10.0 2 -1HQ const_35 C10 C1 C6 N5 180.000 10.0 2 -1HQ sp2_sp2_9 C13 C12 N9 C7 180.000 5.0 2 -1HQ sp2_sp2_15 O8 C7 N9 C12 0.000 5.0 2 -1HQ const_sp2_sp2_2 C13 C14 C15 F18 180.000 5.0 2 -1HQ const_40 F18 C15 C16 C19 0.000 10.0 2 -1HQ other_tor_1 N11 C10 C1 C2 90.000 10.0 1 +1HQ const_0 C1 C2 C3 C4 0.000 0.0 1 +1HQ const_1 C10 C1 C2 C3 180.000 0.0 1 +1HQ const_2 N9 C12 C13 C14 180.000 0.0 1 +1HQ const_3 N9 C12 C17 C16 180.000 0.0 1 +1HQ const_4 C12 C13 C14 C15 0.000 0.0 1 +1HQ const_5 C15 C16 C17 C12 0.000 0.0 1 +1HQ sp2_sp3_1 C15 C16 C19 C25 -90.000 20.0 6 +1HQ sp3_sp3_1 C25 C19 C20 C21 -60.000 10.0 3 +1HQ sp2_sp3_2 C23 N24 C19 C25 120.000 20.0 6 +1HQ sp3_sp3_2 C20 C19 C25 F27 -60.000 10.0 3 +1HQ sp3_sp3_3 C19 C20 C21 O22 -60.000 10.0 3 +1HQ const_6 C2 C3 C4 C7 180.000 0.0 1 +1HQ sp2_sp3_3 C20 C21 O22 C23 60.000 20.0 3 +1HQ sp2_sp2_1 N28 C23 O22 C21 180.000 5.0 1 +1HQ sp2_sp2_2 N28 C23 N24 C19 180.000 5.0 1 +1HQ sp2_sp2_3 O22 C23 N28 H13 180.000 5.0 2 +1HQ const_7 C7 C4 N5 C6 180.000 0.0 1 +1HQ sp2_sp2_4 C3 C4 C7 O8 0.000 5.0 2 +1HQ const_8 C1 C6 N5 C4 0.000 0.0 1 +1HQ const_9 C10 C1 C6 N5 180.000 0.0 1 +1HQ sp2_sp2_5 C13 C12 N9 C7 180.000 5.0 2 +1HQ sp2_sp2_6 O8 C7 N9 C12 0.000 5.0 2 +1HQ const_10 C13 C14 C15 F18 180.000 0.0 1 +1HQ const_11 F18 C15 C16 C19 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -240,71 +289,98 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1HQ chir_1 C19 N24 C25 C16 positive -1HQ chir_2 C25 F27 F26 C19 both +1HQ chir_1 C19 N24 C25 C16 positive +1HQ chir_2 C25 F27 F26 C19 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1HQ plan-1 C1 0.020 -1HQ plan-1 C10 0.020 -1HQ plan-1 C2 0.020 -1HQ plan-1 C3 0.020 -1HQ plan-1 C4 0.020 -1HQ plan-1 C6 0.020 -1HQ plan-1 C7 0.020 -1HQ plan-1 H1 0.020 -1HQ plan-1 H2 0.020 -1HQ plan-1 H3 0.020 -1HQ plan-1 N5 0.020 -1HQ plan-2 C12 0.020 -1HQ plan-2 C13 0.020 -1HQ plan-2 C14 0.020 -1HQ plan-2 C15 0.020 -1HQ plan-2 C16 0.020 -1HQ plan-2 C17 0.020 -1HQ plan-2 C19 0.020 -1HQ plan-2 F18 0.020 -1HQ plan-2 H5 0.020 -1HQ plan-2 H6 0.020 -1HQ plan-2 H7 0.020 -1HQ plan-2 N9 0.020 -1HQ plan-3 C12 0.020 -1HQ plan-3 C7 0.020 -1HQ plan-3 H4 0.020 -1HQ plan-3 N9 0.020 -1HQ plan-4 C4 0.020 -1HQ plan-4 C7 0.020 -1HQ plan-4 N9 0.020 -1HQ plan-4 O8 0.020 -1HQ plan-5 C23 0.020 -1HQ plan-5 N24 0.020 -1HQ plan-5 N28 0.020 -1HQ plan-5 O22 0.020 -1HQ plan-6 C23 0.020 -1HQ plan-6 H13 0.020 -1HQ plan-6 H14 0.020 -1HQ plan-6 N28 0.020 +1HQ plan-1 C1 0.020 +1HQ plan-1 C10 0.020 +1HQ plan-1 C2 0.020 +1HQ plan-1 C3 0.020 +1HQ plan-1 C4 0.020 +1HQ plan-1 C6 0.020 +1HQ plan-1 C7 0.020 +1HQ plan-1 H1 0.020 +1HQ plan-1 H2 0.020 +1HQ plan-1 H3 0.020 +1HQ plan-1 N5 0.020 +1HQ plan-2 C12 0.020 +1HQ plan-2 C13 0.020 +1HQ plan-2 C14 0.020 +1HQ plan-2 C15 0.020 +1HQ plan-2 C16 0.020 +1HQ plan-2 C17 0.020 +1HQ plan-2 C19 0.020 +1HQ plan-2 F18 0.020 +1HQ plan-2 H5 0.020 +1HQ plan-2 H6 0.020 +1HQ plan-2 H7 0.020 +1HQ plan-2 N9 0.020 +1HQ plan-3 C12 0.020 +1HQ plan-3 C7 0.020 +1HQ plan-3 H4 0.020 +1HQ plan-3 N9 0.020 +1HQ plan-4 C4 0.020 +1HQ plan-4 C7 0.020 +1HQ plan-4 N9 0.020 +1HQ plan-4 O8 0.020 +1HQ plan-5 C23 0.020 +1HQ plan-5 N24 0.020 +1HQ plan-5 N28 0.020 +1HQ plan-5 O22 0.020 +1HQ plan-6 C23 0.020 +1HQ plan-6 H13 0.020 +1HQ plan-6 H14 0.020 +1HQ plan-6 N28 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1HQ ring-1 C2 YES +1HQ ring-1 C3 YES +1HQ ring-1 C4 YES +1HQ ring-1 N5 YES +1HQ ring-1 C6 YES +1HQ ring-1 C1 YES +1HQ ring-2 C15 YES +1HQ ring-2 C12 YES +1HQ ring-2 C13 YES +1HQ ring-2 C14 YES +1HQ ring-2 C16 YES +1HQ ring-2 C17 YES +1HQ ring-3 C19 NO +1HQ ring-3 C20 NO +1HQ ring-3 C21 NO +1HQ ring-3 O22 NO +1HQ ring-3 C23 NO +1HQ ring-3 N24 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1HQ SMILES ACDLabs 12.01 FC(F)C1(N=C(OCC1)N)c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F -1HQ InChI InChI 1.03 InChI=1S/C18H14F3N5O2/c19-13-3-2-11(25-15(27)14-4-1-10(8-22)9-24-14)7-12(13)18(16(20)21)5-6-28-17(23)26-18/h1-4,7,9,16H,5-6H2,(H2,23,26)(H,25,27)/t18-/m0/s1 -1HQ InChIKey InChI 1.03 ZQBDXEARYNLKKR-SFHVURJKSA-N -1HQ SMILES_CANONICAL CACTVS 3.370 NC1=N[C@](CCO1)(C(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F -1HQ SMILES CACTVS 3.370 NC1=N[C](CCO1)(C(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F -1HQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)[C@@]3(CCOC(=N3)N)C(F)F)F -1HQ SMILES "OpenEye OEToolkits" 1.7.6 c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)C3(CCOC(=N3)N)C(F)F)F +1HQ SMILES ACDLabs 12.01 "FC(F)C1(N=C(OCC1)N)c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F" +1HQ InChI InChI 1.03 "InChI=1S/C18H14F3N5O2/c19-13-3-2-11(25-15(27)14-4-1-10(8-22)9-24-14)7-12(13)18(16(20)21)5-6-28-17(23)26-18/h1-4,7,9,16H,5-6H2,(H2,23,26)(H,25,27)/t18-/m0/s1" +1HQ InChIKey InChI 1.03 ZQBDXEARYNLKKR-SFHVURJKSA-N +1HQ SMILES_CANONICAL CACTVS 3.370 "NC1=N[C@](CCO1)(C(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F" +1HQ SMILES CACTVS 3.370 "NC1=N[C](CCO1)(C(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F" +1HQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)[C@@]3(CCOC(=N3)N)C(F)F)F" +1HQ SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)C3(CCOC(=N3)N)C(F)F)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1HQ acedrg 243 "dictionary generator" -1HQ acedrg_database 11 "data source" -1HQ rdkit 2017.03.2 "Chemoinformatics tool" -1HQ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1HQ acedrg 326 "dictionary generator" +1HQ acedrg_database 12 "data source" +1HQ rdkit 2023.03.3 "Chemoinformatics tool" +1HQ servalcat 0.4.120 'optimization tool' diff --git a/1/1HX.cif b/1/1HX.cif index 4ca7b5f50..53154907f 100644 --- a/1/1HX.cif +++ b/1/1HX.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,98 +7,139 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1HX 1HX N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methyl-1H-pyrrole-2-carboxamide NON-POLYMER 34 21 . -# +1HX 1HX "N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methyl-1H-pyrrole-2-carboxamide" NON-POLYMER 34 21 . + data_comp_1HX -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1HX C4 C CR6 0 18.383 -1.119 53.073 -1HX C6 C CR16 0 18.266 0.976 54.283 -1HX C1 C CR16 0 17.215 0.479 55.031 -1HX C3 C CR6 0 17.325 -1.571 53.848 -1HX C2 C CR16 0 16.733 -0.801 54.822 -1HX C5 C CR6 0 18.846 0.178 53.307 -1HX C7 C CH1 0 18.997 -2.016 52.011 -1HX C9 C C 0 20.370 -3.635 53.284 -1HX CL2 CL CL 0 20.171 0.859 52.390 -1HX F20 F F 0 16.849 -2.823 53.650 -1HX C10 C CH3 0 18.110 -2.145 50.778 -1HX N8 N NH1 0 19.282 -3.353 52.550 -1HX O11 O O 0 21.197 -2.773 53.587 -1HX C12 C CR5 0 20.556 -5.043 53.680 -1HX C16 C CR15 0 20.169 -6.189 53.005 -1HX C15 C CR15 0 20.563 -7.294 53.759 -1HX C14 C CR5 0 21.195 -6.821 54.888 -1HX C18 C CSP 0 21.752 -7.619 55.918 -1HX N19 N NSP 0 22.210 -8.282 56.738 -1HX N13 N NR5 0 21.199 -5.443 54.853 -1HX C17 C CH3 0 21.777 -4.566 55.869 -1HX H1 H H 0 18.586 1.846 54.432 -1HX H2 H H 0 16.821 1.018 55.692 -1HX H3 H H 0 16.019 -1.138 55.331 -1HX H4 H H 0 19.855 -1.622 51.723 -1HX H5 H H 0 17.913 -1.259 50.426 -1HX H6 H H 0 17.279 -2.589 51.020 -1HX H7 H H 0 18.571 -2.667 50.099 -1HX H8 H H 0 18.693 -3.981 52.392 -1HX H9 H H 0 19.710 -6.218 52.180 -1HX H10 H H 0 20.420 -8.198 53.528 -1HX H11 H H 0 21.984 -5.071 56.668 -1HX H12 H H 0 21.144 -3.867 56.088 -1HX H13 H H 0 22.589 -4.166 55.522 +1HX C4 C4 C CR6 0 18.396 -1.114 53.027 +1HX C6 C6 C CR16 0 18.170 1.013 54.186 +1HX C1 C1 C CR16 0 17.154 0.503 54.934 +1HX C3 C3 C CR6 0 17.357 -1.555 53.827 +1HX C2 C2 C CR16 0 16.735 -0.775 54.769 +1HX C5 C5 C CR6 0 18.789 0.208 53.236 +1HX C7 C7 C CH1 0 19.051 -2.025 51.997 +1HX C9 C9 C C 0 20.299 -3.650 53.401 +1HX CL2 CL2 CL CL 0 20.085 0.922 52.306 +1HX F20 F20 F F 0 16.911 -2.835 53.688 +1HX C10 C10 C CH3 0 18.252 -2.088 50.698 +1HX N8 N8 N NH1 0 19.285 -3.372 52.553 +1HX O11 O11 O O 0 21.071 -2.771 53.798 +1HX C12 C12 C CR5 0 20.505 -5.071 53.761 +1HX C16 C16 C CR15 0 19.971 -6.210 53.147 +1HX C15 C15 C CR15 0 20.412 -7.341 53.829 +1HX C14 C14 C CR5 0 21.205 -6.895 54.896 +1HX C18 C18 C CSP 0 21.866 -7.692 55.870 +1HX N19 N19 N NSP 0 22.396 -8.332 56.652 +1HX N13 N13 N NH0 0 21.258 -5.506 54.867 +1HX C17 C17 C CH3 0 21.995 -4.692 55.831 +1HX H1 H1 H H 0 18.451 1.900 54.308 +1HX H2 H2 H H 0 16.736 1.045 55.574 +1HX H3 H3 H H 0 16.033 -1.123 55.288 +1HX H4 H4 H H 0 19.935 -1.645 51.774 +1HX H5 H5 H H 0 18.099 -1.187 50.366 +1HX H6 H6 H H 0 17.396 -2.522 50.863 +1HX H7 H7 H H 0 18.749 -2.597 50.035 +1HX H8 H8 H H 0 18.713 -4.008 52.354 +1HX H9 H9 H H 0 19.427 -6.214 52.377 +1HX H10 H10 H H 0 20.210 -8.239 53.617 +1HX H11 H11 H H 0 22.184 -5.206 56.633 +1HX H12 H12 H H 0 21.458 -3.924 56.087 +1HX H13 H13 H H 0 22.829 -4.390 55.432 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1HX C4 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]F)(CCHN){1|C<3>,2|H<1>} +1HX C6 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +1HX C1 C[6a](C[6a]C[6a]H)2(H){1|Cl<1>,1|C<3>,1|F<1>} +1HX C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|Cl<1>,1|C<3>,1|H<1>} +1HX C2 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +1HX C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(Cl){1|C<3>,1|F<1>,1|H<1>} +1HX C7 C(C[6a]C[6a]2)(CH3)(NCH)(H) +1HX C9 C(C[5a]C[5a]N[5a])(NCH)(O) +1HX CL2 Cl(C[6a]C[6a]2) +1HX F20 F(C[6a]C[6a]2) +1HX C10 C(CC[6a]HN)(H)3 +1HX N8 N(CC[6a]CH)(CC[5a]O)(H) +1HX O11 O(CC[5a]N) +1HX C12 C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){1|C<2>,1|H<1>} +1HX C16 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<2>,1|C<4>} +1HX C15 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>} +1HX C14 C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN){1|C<3>,1|H<1>} +1HX C18 C(C[5a]C[5a]N[5a])(N) +1HX N19 N(CC[5a]) +1HX N13 N[5a](C[5a]C[5a]C)2(CH3){2|H<1>} +1HX C17 C(N[5a]C[5a]2)(H)3 +1HX H1 H(C[6a]C[6a]2) +1HX H2 H(C[6a]C[6a]2) +1HX H3 H(C[6a]C[6a]2) +1HX H4 H(CC[6a]CN) +1HX H5 H(CCHH) +1HX H6 H(CCHH) +1HX H7 H(CCHH) +1HX H8 H(NCC) +1HX H9 H(C[5a]C[5a]2) +1HX H10 H(C[5a]C[5a]2) +1HX H11 H(CN[5a]HH) +1HX H12 H(CN[5a]HH) +1HX H13 H(CN[5a]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1HX C7 C10 SINGLE n 1.524 0.0100 1.524 0.0100 -1HX C7 N8 SINGLE n 1.465 0.0104 1.465 0.0104 -1HX C4 C7 SINGLE n 1.516 0.0100 1.516 0.0100 -1HX C5 CL2 SINGLE n 1.746 0.0134 1.746 0.0134 -1HX C9 N8 SINGLE n 1.337 0.0100 1.337 0.0100 -1HX C16 C15 SINGLE y 1.401 0.0152 1.401 0.0152 -1HX C12 C16 DOUBLE y 1.387 0.0200 1.387 0.0200 -1HX C4 C5 SINGLE y 1.390 0.0100 1.390 0.0100 -1HX C4 C3 DOUBLE y 1.383 0.0103 1.383 0.0103 -1HX C6 C5 DOUBLE y 1.384 0.0100 1.384 0.0100 -1HX C9 C12 SINGLE n 1.469 0.0100 1.469 0.0100 -1HX C9 O11 DOUBLE n 1.231 0.0100 1.231 0.0100 -1HX C15 C14 DOUBLE y 1.379 0.0200 1.379 0.0200 -1HX C3 F20 SINGLE n 1.354 0.0100 1.354 0.0100 -1HX C12 N13 SINGLE y 1.388 0.0127 1.388 0.0127 -1HX C3 C2 SINGLE y 1.371 0.0108 1.371 0.0108 -1HX C6 C1 SINGLE y 1.376 0.0127 1.376 0.0127 -1HX C14 N13 SINGLE y 1.371 0.0118 1.371 0.0118 -1HX C14 C18 SINGLE n 1.417 0.0100 1.417 0.0100 -1HX C1 C2 DOUBLE y 1.378 0.0121 1.378 0.0121 -1HX N13 C17 SINGLE n 1.457 0.0100 1.457 0.0100 -1HX C18 N19 TRIPLE n 1.149 0.0200 1.149 0.0200 -1HX C6 H1 SINGLE n 1.082 0.0130 0.939 0.0176 -1HX C1 H2 SINGLE n 1.082 0.0130 0.939 0.0109 -1HX C2 H3 SINGLE n 1.082 0.0130 0.940 0.0141 -1HX C7 H4 SINGLE n 1.089 0.0100 0.990 0.0152 -1HX C10 H5 SINGLE n 1.089 0.0100 0.973 0.0168 -1HX C10 H6 SINGLE n 1.089 0.0100 0.973 0.0168 -1HX C10 H7 SINGLE n 1.089 0.0100 0.973 0.0168 -1HX N8 H8 SINGLE n 1.016 0.0100 0.874 0.0200 -1HX C16 H9 SINGLE n 1.082 0.0130 0.945 0.0141 -1HX C15 H10 SINGLE n 1.082 0.0130 0.944 0.0119 -1HX C17 H11 SINGLE n 1.089 0.0100 0.969 0.0162 -1HX C17 H12 SINGLE n 1.089 0.0100 0.969 0.0162 -1HX C17 H13 SINGLE n 1.089 0.0100 0.969 0.0162 +1HX C7 C10 SINGLE n 1.524 0.0100 1.524 0.0100 +1HX C7 N8 SINGLE n 1.468 0.0104 1.468 0.0104 +1HX C4 C7 SINGLE n 1.517 0.0100 1.517 0.0100 +1HX C5 CL2 SINGLE n 1.746 0.0128 1.746 0.0128 +1HX C9 N8 SINGLE n 1.341 0.0100 1.341 0.0100 +1HX C16 C15 SINGLE y 1.402 0.0194 1.402 0.0194 +1HX C12 C16 DOUBLE y 1.391 0.0166 1.391 0.0166 +1HX C4 C5 SINGLE y 1.390 0.0100 1.390 0.0100 +1HX C4 C3 DOUBLE y 1.379 0.0103 1.379 0.0103 +1HX C6 C5 DOUBLE y 1.391 0.0100 1.391 0.0100 +1HX C9 C12 SINGLE n 1.470 0.0100 1.470 0.0100 +1HX C9 O11 DOUBLE n 1.232 0.0107 1.232 0.0107 +1HX C15 C14 DOUBLE y 1.413 0.0200 1.413 0.0200 +1HX C3 F20 SINGLE n 1.363 0.0100 1.363 0.0100 +1HX C12 N13 SINGLE y 1.388 0.0144 1.388 0.0144 +1HX C3 C2 SINGLE y 1.371 0.0100 1.371 0.0100 +1HX C6 C1 SINGLE y 1.368 0.0200 1.368 0.0200 +1HX C14 N13 SINGLE y 1.384 0.0131 1.384 0.0131 +1HX C14 C18 SINGLE n 1.421 0.0100 1.421 0.0100 +1HX C1 C2 DOUBLE y 1.361 0.0200 1.361 0.0200 +1HX N13 C17 SINGLE n 1.457 0.0102 1.457 0.0102 +1HX C18 N19 TRIPLE n 1.141 0.0100 1.141 0.0100 +1HX C6 H1 SINGLE n 1.085 0.0150 0.939 0.0151 +1HX C1 H2 SINGLE n 1.085 0.0150 0.937 0.0100 +1HX C2 H3 SINGLE n 1.085 0.0150 0.941 0.0150 +1HX C7 H4 SINGLE n 1.092 0.0100 0.991 0.0151 +1HX C10 H5 SINGLE n 1.092 0.0100 0.973 0.0157 +1HX C10 H6 SINGLE n 1.092 0.0100 0.973 0.0157 +1HX C10 H7 SINGLE n 1.092 0.0100 0.973 0.0157 +1HX N8 H8 SINGLE n 1.013 0.0120 0.878 0.0100 +1HX C16 H9 SINGLE n 1.085 0.0150 0.943 0.0139 +1HX C15 H10 SINGLE n 1.085 0.0150 0.945 0.0138 +1HX C17 H11 SINGLE n 1.092 0.0100 0.972 0.0165 +1HX C17 H12 SINGLE n 1.092 0.0100 0.972 0.0165 +1HX C17 H13 SINGLE n 1.092 0.0100 0.972 0.0165 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -107,64 +147,65 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1HX C7 C4 C5 120.045 1.57 -1HX C7 C4 C3 121.234 1.50 -1HX C5 C4 C3 118.721 1.74 -1HX C5 C6 C1 119.005 1.50 -1HX C5 C6 H1 120.384 1.50 -1HX C1 C6 H1 120.610 1.50 -1HX C6 C1 C2 120.366 1.50 -1HX C6 C1 H2 119.853 1.50 -1HX C2 C1 H2 119.781 1.50 -1HX C4 C3 F20 119.101 1.50 -1HX C4 C3 C2 122.643 1.50 -1HX F20 C3 C2 118.248 1.50 -1HX C3 C2 C1 117.924 1.50 -1HX C3 C2 H3 120.916 1.50 -1HX C1 C2 H3 121.160 1.50 -1HX CL2 C5 C4 120.194 1.50 -1HX CL2 C5 C6 118.465 1.50 -1HX C4 C5 C6 121.341 1.50 -1HX C10 C7 N8 109.251 1.50 -1HX C10 C7 C4 112.585 1.68 -1HX C10 C7 H4 108.141 1.50 -1HX N8 C7 C4 111.449 1.67 -1HX N8 C7 H4 107.647 1.50 -1HX C4 C7 H4 107.531 1.50 -1HX N8 C9 C12 116.254 1.50 -1HX N8 C9 O11 122.246 1.50 -1HX C12 C9 O11 121.500 1.50 -1HX C7 C10 H5 109.526 1.50 -1HX C7 C10 H6 109.526 1.50 -1HX C7 C10 H7 109.526 1.50 -1HX H5 C10 H6 109.407 1.50 -1HX H5 C10 H7 109.407 1.50 -1HX H6 C10 H7 109.407 1.50 -1HX C7 N8 C9 122.235 1.70 -1HX C7 N8 H8 118.546 2.66 -1HX C9 N8 H8 119.219 1.50 -1HX C16 C12 C9 129.310 1.50 -1HX C16 C12 N13 107.957 1.50 -1HX C9 C12 N13 122.733 1.50 -1HX C15 C16 C12 108.433 1.50 -1HX C15 C16 H9 125.703 1.50 -1HX C12 C16 H9 125.864 1.50 -1HX C16 C15 C14 107.538 1.50 -1HX C16 C15 H10 125.667 1.50 -1HX C14 C15 H10 126.795 1.50 -1HX C15 C14 N13 108.279 1.50 -1HX C15 C14 C18 127.175 2.24 -1HX N13 C14 C18 124.546 1.50 -1HX C14 C18 N19 178.257 1.50 -1HX C12 N13 C14 107.792 1.50 -1HX C12 N13 C17 126.426 1.50 -1HX C14 N13 C17 125.782 3.00 -1HX N13 C17 H11 109.442 1.50 -1HX N13 C17 H12 109.442 1.50 -1HX N13 C17 H13 109.442 1.50 -1HX H11 C17 H12 109.448 1.52 -1HX H11 C17 H13 109.448 1.52 -1HX H12 C17 H13 109.448 1.52 +1HX C7 C4 C5 121.897 2.38 +1HX C7 C4 C3 121.931 1.50 +1HX C5 C4 C3 116.172 3.00 +1HX C5 C6 C1 119.386 1.50 +1HX C5 C6 H1 120.168 1.50 +1HX C1 C6 H1 120.446 1.50 +1HX C6 C1 C2 121.296 1.60 +1HX C6 C1 H2 119.388 1.50 +1HX C2 C1 H2 119.316 1.50 +1HX C4 C3 F20 119.173 2.30 +1HX C4 C3 C2 123.014 1.50 +1HX F20 C3 C2 117.813 1.50 +1HX C3 C2 C1 118.377 1.50 +1HX C3 C2 H3 120.661 1.50 +1HX C1 C2 H3 120.962 1.50 +1HX CL2 C5 C4 120.017 1.50 +1HX CL2 C5 C6 118.228 1.50 +1HX C4 C5 C6 121.755 1.50 +1HX C10 C7 N8 109.791 2.29 +1HX C10 C7 C4 112.584 3.00 +1HX C10 C7 H4 108.017 1.50 +1HX N8 C7 C4 111.468 2.96 +1HX N8 C7 H4 107.899 1.50 +1HX C4 C7 H4 107.581 1.69 +1HX N8 C9 C12 115.996 1.96 +1HX N8 C9 O11 122.503 1.64 +1HX C12 C9 O11 121.501 1.50 +1HX C7 C10 H5 109.547 1.50 +1HX C7 C10 H6 109.547 1.50 +1HX C7 C10 H7 109.547 1.50 +1HX H5 C10 H6 109.412 1.50 +1HX H5 C10 H7 109.412 1.50 +1HX H6 C10 H7 109.412 1.50 +1HX C7 N8 C9 121.699 1.68 +1HX C7 N8 H8 119.195 1.50 +1HX C9 N8 H8 119.105 1.50 +1HX C16 C12 C9 129.353 1.50 +1HX C16 C12 N13 107.924 1.50 +1HX C9 C12 N13 122.722 1.50 +1HX C15 C16 C12 108.405 1.50 +1HX C15 C16 H9 125.914 1.50 +1HX C12 C16 H9 125.680 1.50 +1HX C16 C15 C14 107.289 1.75 +1HX C16 C15 H10 126.329 1.50 +1HX C14 C15 H10 126.382 1.50 +1HX C15 C14 N13 108.485 1.50 +1HX C15 C14 C18 128.767 2.71 +1HX N13 C14 C18 122.748 1.50 +1HX C14 C18 N19 180.000 3.00 +1HX C12 N13 C14 107.896 1.50 +1HX C12 N13 C17 127.088 1.50 +1HX C14 N13 C17 125.016 1.50 +1HX N13 C17 H11 109.467 1.50 +1HX N13 C17 H12 109.467 1.50 +1HX N13 C17 H13 109.467 1.50 +1HX H11 C17 H12 109.457 2.81 +1HX H11 C17 H13 109.457 2.81 +1HX H12 C17 H13 109.457 2.81 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -175,24 +216,24 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1HX const_40 F20 C3 C4 C7 0.000 10.0 2 -1HX const_20 C7 C4 C5 CL2 0.000 10.0 2 -1HX sp2_sp3_7 C5 C4 C7 C10 150.000 10.0 6 -1HX const_sp2_sp2_3 C9 C12 C16 C15 180.000 5.0 2 -1HX const_44 C9 C12 N13 C17 0.000 10.0 2 -1HX const_sp2_sp2_5 C14 C15 C16 C12 0.000 5.0 2 -1HX const_11 C18 C14 C15 C16 180.000 10.0 2 -1HX other_tor_1 N19 C18 C14 C15 90.000 10.0 1 -1HX const_16 C18 C14 N13 C17 0.000 10.0 2 -1HX sp2_sp3_13 C12 N13 C17 H11 150.000 10.0 6 -1HX const_25 C2 C1 C6 C5 0.000 10.0 2 -1HX const_23 CL2 C5 C6 C1 180.000 10.0 2 -1HX const_29 C6 C1 C2 C3 0.000 10.0 2 -1HX const_34 C1 C2 C3 F20 180.000 10.0 2 -1HX sp3_sp3_1 H5 C10 C7 N8 180.000 10.0 3 -1HX sp2_sp3_1 C9 N8 C7 C10 0.000 10.0 6 -1HX sp2_sp2_3 O11 C9 N8 C7 0.000 5.0 2 -1HX sp2_sp2_5 C16 C12 C9 N8 180.000 5.0 2 +1HX const_0 F20 C3 C4 C7 0.000 0.0 1 +1HX const_1 C7 C4 C5 CL2 0.000 0.0 1 +1HX sp2_sp3_1 C5 C4 C7 C10 150.000 20.0 6 +1HX const_2 C9 C12 C16 C15 180.000 0.0 1 +1HX const_3 C9 C12 N13 C17 0.000 0.0 1 +1HX const_4 C14 C15 C16 C12 0.000 0.0 1 +1HX const_5 C18 C14 C15 C16 180.000 0.0 1 +1HX const_6 C18 C14 N13 C17 0.000 0.0 1 +1HX sp2_sp3_2 C12 N13 C17 H11 150.000 20.0 6 +1HX const_7 C2 C1 C6 C5 0.000 0.0 1 +1HX const_8 CL2 C5 C6 C1 180.000 0.0 1 +1HX const_9 C6 C1 C2 C3 0.000 0.0 1 +1HX const_10 C1 C2 C3 F20 180.000 0.0 1 +1HX sp3_sp3_1 H5 C10 C7 N8 180.000 10.0 3 +1HX sp2_sp3_3 C9 N8 C7 C10 0.000 20.0 6 +1HX sp2_sp2_1 O11 C9 N8 C7 0.000 5.0 2 +1HX sp2_sp2_2 C16 C12 C9 N8 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -201,61 +242,81 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1HX chir_1 C7 N8 C4 C10 positive +1HX chir_1 C7 N8 C4 C10 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1HX plan-1 C1 0.020 -1HX plan-1 C2 0.020 -1HX plan-1 C3 0.020 -1HX plan-1 C4 0.020 -1HX plan-1 C5 0.020 -1HX plan-1 C6 0.020 -1HX plan-1 C7 0.020 -1HX plan-1 CL2 0.020 -1HX plan-1 F20 0.020 -1HX plan-1 H1 0.020 -1HX plan-1 H2 0.020 -1HX plan-1 H3 0.020 -1HX plan-2 C12 0.020 -1HX plan-2 C14 0.020 -1HX plan-2 C15 0.020 -1HX plan-2 C16 0.020 -1HX plan-2 C17 0.020 -1HX plan-2 C18 0.020 -1HX plan-2 C9 0.020 -1HX plan-2 H10 0.020 -1HX plan-2 H9 0.020 -1HX plan-2 N13 0.020 -1HX plan-3 C12 0.020 -1HX plan-3 C9 0.020 -1HX plan-3 N8 0.020 -1HX plan-3 O11 0.020 -1HX plan-4 C7 0.020 -1HX plan-4 C9 0.020 -1HX plan-4 H8 0.020 -1HX plan-4 N8 0.020 +1HX plan-1 C1 0.020 +1HX plan-1 C2 0.020 +1HX plan-1 C3 0.020 +1HX plan-1 C4 0.020 +1HX plan-1 C5 0.020 +1HX plan-1 C6 0.020 +1HX plan-1 C7 0.020 +1HX plan-1 CL2 0.020 +1HX plan-1 F20 0.020 +1HX plan-1 H1 0.020 +1HX plan-1 H2 0.020 +1HX plan-1 H3 0.020 +1HX plan-2 C12 0.020 +1HX plan-2 C14 0.020 +1HX plan-2 C15 0.020 +1HX plan-2 C16 0.020 +1HX plan-2 C17 0.020 +1HX plan-2 C18 0.020 +1HX plan-2 C9 0.020 +1HX plan-2 H10 0.020 +1HX plan-2 H9 0.020 +1HX plan-2 N13 0.020 +1HX plan-3 C12 0.020 +1HX plan-3 C9 0.020 +1HX plan-3 N8 0.020 +1HX plan-3 O11 0.020 +1HX plan-4 C7 0.020 +1HX plan-4 C9 0.020 +1HX plan-4 H8 0.020 +1HX plan-4 N8 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1HX ring-1 C4 YES +1HX ring-1 C6 YES +1HX ring-1 C1 YES +1HX ring-1 C3 YES +1HX ring-1 C2 YES +1HX ring-1 C5 YES +1HX ring-2 C12 YES +1HX ring-2 C16 YES +1HX ring-2 C15 YES +1HX ring-2 C14 YES +1HX ring-2 N13 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1HX SMILES ACDLabs 12.01 O=C(c1ccc(C#N)n1C)NC(c2c(F)cccc2Cl)C -1HX InChI InChI 1.03 InChI=1S/C15H13ClFN3O/c1-9(14-11(16)4-3-5-12(14)17)19-15(21)13-7-6-10(8-18)20(13)2/h3-7,9H,1-2H3,(H,19,21)/t9-/m0/s1 -1HX InChIKey InChI 1.03 OVRPUVGBRNDNAS-VIFPVBQESA-N -1HX SMILES_CANONICAL CACTVS 3.370 C[C@H](NC(=O)c1ccc(C#N)n1C)c2c(F)cccc2Cl -1HX SMILES CACTVS 3.370 C[CH](NC(=O)c1ccc(C#N)n1C)c2c(F)cccc2Cl -1HX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C[C@@H](c1c(cccc1Cl)F)NC(=O)c2ccc(n2C)C#N -1HX SMILES "OpenEye OEToolkits" 1.7.6 CC(c1c(cccc1Cl)F)NC(=O)c2ccc(n2C)C#N +1HX SMILES ACDLabs 12.01 "O=C(c1ccc(C#N)n1C)NC(c2c(F)cccc2Cl)C" +1HX InChI InChI 1.03 "InChI=1S/C15H13ClFN3O/c1-9(14-11(16)4-3-5-12(14)17)19-15(21)13-7-6-10(8-18)20(13)2/h3-7,9H,1-2H3,(H,19,21)/t9-/m0/s1" +1HX InChIKey InChI 1.03 OVRPUVGBRNDNAS-VIFPVBQESA-N +1HX SMILES_CANONICAL CACTVS 3.370 "C[C@H](NC(=O)c1ccc(C#N)n1C)c2c(F)cccc2Cl" +1HX SMILES CACTVS 3.370 "C[CH](NC(=O)c1ccc(C#N)n1C)c2c(F)cccc2Cl" +1HX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](c1c(cccc1Cl)F)NC(=O)c2ccc(n2C)C#N" +1HX SMILES "OpenEye OEToolkits" 1.7.6 "CC(c1c(cccc1Cl)F)NC(=O)c2ccc(n2C)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1HX acedrg 243 "dictionary generator" -1HX acedrg_database 11 "data source" -1HX rdkit 2017.03.2 "Chemoinformatics tool" -1HX refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1HX acedrg 326 "dictionary generator" +1HX acedrg_database 12 "data source" +1HX rdkit 2023.03.3 "Chemoinformatics tool" +1HX servalcat 0.4.120 'optimization tool' diff --git a/1/1J5.cif b/1/1J5.cif index 8a893f497..09d2d58fb 100644 --- a/1/1J5.cif +++ b/1/1J5.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,116 +7,165 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1J5 1J5 trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile NON-POLYMER 42 23 . -# +1J5 1J5 "trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile" NON-POLYMER 42 23 . + data_comp_1J5 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1J5 C1 C CH3 0 -18.889 -11.684 -12.363 -1J5 C2 C CH1 0 -17.411 -11.506 -12.094 -1J5 O4 O OH1 0 -16.616 -12.161 -13.086 -1J5 C5 C CR5 0 -17.001 -10.062 -12.002 -1J5 N6 N NR5 0 -15.776 -9.642 -11.530 -1J5 C7 C CR56 0 -15.763 -8.246 -11.598 -1J5 C8 C CR56 0 -17.009 -7.884 -12.121 -1J5 N9 N NRD5 0 -17.747 -9.035 -12.361 -1J5 C10 C CR16 0 -17.367 -6.550 -12.335 -1J5 N11 N NRD6 0 -16.530 -5.543 -12.049 -1J5 C12 C CR56 0 -15.324 -5.852 -11.545 -1J5 C13 C CR56 0 -14.852 -7.162 -11.286 -1J5 C14 C CR15 0 -13.530 -7.000 -10.760 -1J5 C15 C CR15 0 -13.266 -5.664 -10.723 -1J5 N16 N NR5 0 -14.350 -4.961 -11.198 -1J5 C18 C CH1 0 -14.683 -10.507 -11.045 -1J5 C20 C CH2 0 -13.439 -10.384 -11.923 -1J5 C21 C CH2 0 -12.312 -11.265 -11.405 -1J5 C22 C CH1 0 -12.003 -10.965 -9.948 -1J5 C24 C CH2 0 -13.241 -11.144 -9.084 -1J5 C25 C CH2 0 -14.385 -10.264 -9.566 -1J5 C26 C CSP 0 -10.900 -11.811 -9.462 -1J5 N27 N NSP 0 -10.002 -12.428 -9.096 -1J5 H1 H H 0 -19.396 -11.134 -11.757 -1J5 H2 H H 0 -19.129 -12.606 -12.233 -1J5 H3 H H 0 -19.085 -11.427 -13.269 -1J5 H4 H H 0 -17.217 -11.926 -11.225 -1J5 H5 H H 0 -16.818 -11.839 -13.845 -1J5 H6 H H 0 -18.215 -6.344 -12.689 -1J5 H8 H H 0 -12.946 -7.685 -10.488 -1J5 H9 H H 0 -12.456 -5.261 -10.416 -1J5 H7 H H 0 -14.414 -4.041 -11.272 -1J5 H10 H H 0 -14.995 -11.433 -11.123 -1J5 H11 H H 0 -13.666 -10.654 -12.839 -1J5 H12 H H 0 -13.140 -9.454 -11.945 -1J5 H13 H H 0 -11.506 -11.116 -11.945 -1J5 H14 H H 0 -12.567 -12.208 -11.496 -1J5 H15 H H 0 -11.716 -10.030 -9.881 -1J5 H16 H H 0 -13.024 -10.917 -8.154 -1J5 H17 H H 0 -13.520 -12.084 -9.108 -1J5 H18 H H 0 -15.190 -10.463 -9.040 -1J5 H19 H H 0 -14.153 -9.325 -9.425 +1J5 C1 C1 C CH3 0 -18.756 -11.788 -11.437 +1J5 C2 C2 C CH1 0 -17.435 -11.558 -12.144 +1J5 O4 O4 O OH1 0 -17.506 -11.894 -13.532 +1J5 C5 C5 C CR5 0 -16.953 -10.125 -12.021 +1J5 N6 N6 N NH0 0 -15.736 -9.673 -11.545 +1J5 C7 C7 C CR56 0 -15.751 -8.275 -11.640 +1J5 C8 C8 C CR56 0 -16.991 -7.941 -12.183 +1J5 N9 N9 N N20 0 -17.708 -9.105 -12.413 +1J5 C10 C10 C CR16 0 -17.370 -6.625 -12.425 +1J5 N11 N11 N N20 0 -16.558 -5.616 -12.147 +1J5 C12 C12 C CR56 0 -15.356 -5.899 -11.624 +1J5 C13 C13 C CR56 0 -14.858 -7.185 -11.333 +1J5 C14 C14 C CR15 0 -13.549 -6.984 -10.796 +1J5 C15 C15 C CR15 0 -13.315 -5.647 -10.782 +1J5 N16 N16 N NH1 0 -14.406 -4.979 -11.283 +1J5 C18 C18 C CH1 0 -14.611 -10.485 -11.022 +1J5 C20 C20 C CH2 0 -13.360 -10.413 -11.912 +1J5 C21 C21 C CH2 0 -12.202 -11.255 -11.346 +1J5 C22 C22 C CH1 0 -11.921 -10.961 -9.868 +1J5 C24 C24 C CH2 0 -13.179 -11.104 -9.004 +1J5 C25 C25 C CH2 0 -14.359 -10.262 -9.522 +1J5 C26 C26 C CSP 0 -10.855 -11.848 -9.366 +1J5 N27 N27 N NSP 0 -10.031 -12.536 -8.978 +1J5 H1 H1 H H 0 -18.686 -11.495 -10.521 +1J5 H2 H2 H H 0 -18.972 -12.727 -11.458 +1J5 H3 H3 H H 0 -19.450 -11.289 -11.883 +1J5 H4 H4 H H 0 -16.784 -12.169 -11.732 +1J5 H5 H5 H H 0 -18.037 -11.360 -13.942 +1J5 H6 H6 H H 0 -18.222 -6.435 -12.796 +1J5 H8 H8 H H 0 -12.961 -7.671 -10.506 +1J5 H9 H9 H H 0 -12.524 -5.226 -10.476 +1J5 H7 H7 H H 0 -14.488 -4.065 -11.375 +1J5 H10 H10 H H 0 -14.893 -11.425 -11.081 +1J5 H11 H11 H H 0 -13.584 -10.742 -12.811 +1J5 H12 H12 H H 0 -13.068 -9.481 -11.998 +1J5 H13 H13 H H 0 -11.383 -11.069 -11.855 +1J5 H14 H14 H H 0 -12.410 -12.210 -11.444 +1J5 H15 H15 H H 0 -11.591 -10.026 -9.790 +1J5 H16 H16 H H 0 -12.955 -10.825 -8.090 +1J5 H17 H17 H H 0 -13.438 -12.052 -8.977 +1J5 H18 H18 H H 0 -15.168 -10.503 -9.020 +1J5 H19 H19 H H 0 -14.175 -9.313 -9.355 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1J5 C1 C(CC[5a]HO)(H)3 +1J5 C2 C(C[5a]N[5a]2)(CH3)(OH)(H) +1J5 O4 O(CC[5a]CH)(H) +1J5 C5 C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a])(CCHO){1|H<1>,2|C<3>,2|C<4>} +1J5 N6 N[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]C)(C[6]C[6]2H){2|C<4>,3|C<3>,4|H<1>} +1J5 C7 C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6]){1|C<3>,1|N<2>,1|N<3>,3|C<4>,3|H<1>} +1J5 C8 C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H)(N[5a]C[5a]){2|C<3>,2|C<4>} +1J5 N9 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +1J5 C10 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[5a,6a])(H){2|C<3>,2|N<3>} +1J5 N11 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[5a,6a]H){1|H<1>,1|N<2>,3|C<3>} +1J5 C12 C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<3>,1|N<3>,3|H<1>} +1J5 C13 C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H){1|C<4>,1|N<2>,2|C<3>,2|H<1>} +1J5 C14 C[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +1J5 C15 C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>} +1J5 N16 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>} +1J5 C18 C[6](N[5a]C[5a,6a]C[5a])(C[6]C[6]HH)2(H){1|N<2>,2|C<3>,2|C<4>,4|H<1>} +1J5 C20 C[6](C[6]N[5a]C[6]H)(C[6]C[6]HH)(H)2{1|C<2>,1|C<4>,2|C<3>,3|H<1>} +1J5 C21 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,1|N<3>,3|H<1>} +1J5 C22 C[6](C[6]C[6]HH)2(CN)(H){1|C<4>,4|H<1>} +1J5 C24 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,1|N<3>,3|H<1>} +1J5 C25 C[6](C[6]N[5a]C[6]H)(C[6]C[6]HH)(H)2{1|C<2>,1|C<4>,2|C<3>,3|H<1>} +1J5 C26 C(C[6]C[6]2H)(N) +1J5 N27 N(CC[6]) +1J5 H1 H(CCHH) +1J5 H2 H(CCHH) +1J5 H3 H(CCHH) +1J5 H4 H(CC[5a]CO) +1J5 H5 H(OC) +1J5 H6 H(C[6a]C[5a,6a]N[6a]) +1J5 H8 H(C[5a]C[5a,6a]C[5a]) +1J5 H9 H(C[5a]C[5a]N[5a]) +1J5 H7 H(N[5a]C[5a,6a]C[5a]) +1J5 H10 H(C[6]N[5a]C[6]2) +1J5 H11 H(C[6]C[6]2H) +1J5 H12 H(C[6]C[6]2H) +1J5 H13 H(C[6]C[6]2H) +1J5 H14 H(C[6]C[6]2H) +1J5 H15 H(C[6]C[6]2C) +1J5 H16 H(C[6]C[6]2H) +1J5 H17 H(C[6]C[6]2H) +1J5 H18 H(C[6]C[6]2H) +1J5 H19 H(C[6]C[6]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1J5 C2 O4 SINGLE n 1.427 0.0130 1.427 0.0130 -1J5 C8 C10 DOUBLE y 1.387 0.0148 1.387 0.0148 -1J5 C10 N11 SINGLE y 1.327 0.0200 1.327 0.0200 -1J5 C8 N9 SINGLE y 1.392 0.0100 1.392 0.0100 -1J5 C5 N9 DOUBLE y 1.317 0.0100 1.317 0.0100 -1J5 C7 C8 SINGLE y 1.396 0.0100 1.396 0.0100 -1J5 N11 C12 DOUBLE y 1.342 0.0100 1.342 0.0100 -1J5 C2 C5 SINGLE n 1.498 0.0110 1.498 0.0110 -1J5 C1 C2 SINGLE n 1.511 0.0105 1.511 0.0105 -1J5 C5 N6 SINGLE y 1.365 0.0119 1.365 0.0119 -1J5 C20 C21 SINGLE n 1.519 0.0120 1.519 0.0120 -1J5 C18 C20 SINGLE n 1.525 0.0100 1.525 0.0100 -1J5 C12 C13 SINGLE y 1.413 0.0148 1.413 0.0148 -1J5 C12 N16 SINGLE y 1.364 0.0100 1.364 0.0100 -1J5 N6 C7 SINGLE y 1.391 0.0113 1.391 0.0113 -1J5 C7 C13 DOUBLE y 1.419 0.0200 1.419 0.0200 -1J5 N6 C18 SINGLE n 1.469 0.0100 1.469 0.0100 -1J5 C13 C14 SINGLE y 1.430 0.0147 1.430 0.0147 -1J5 C15 N16 SINGLE y 1.377 0.0100 1.377 0.0100 -1J5 C21 C22 SINGLE n 1.519 0.0120 1.519 0.0120 -1J5 C18 C25 SINGLE n 1.525 0.0100 1.525 0.0100 -1J5 C14 C15 DOUBLE y 1.363 0.0100 1.363 0.0100 -1J5 C22 C26 SINGLE n 1.473 0.0100 1.473 0.0100 -1J5 C22 C24 SINGLE n 1.519 0.0120 1.519 0.0120 -1J5 C24 C25 SINGLE n 1.519 0.0120 1.519 0.0120 -1J5 C26 N27 TRIPLE n 1.149 0.0200 1.149 0.0200 -1J5 C1 H1 SINGLE n 1.089 0.0100 0.962 0.0100 -1J5 C1 H2 SINGLE n 1.089 0.0100 0.962 0.0100 -1J5 C1 H3 SINGLE n 1.089 0.0100 0.962 0.0100 -1J5 C2 H4 SINGLE n 1.089 0.0100 0.985 0.0100 -1J5 O4 H5 SINGLE n 0.970 0.0120 0.848 0.0200 -1J5 C10 H6 SINGLE n 1.082 0.0130 0.941 0.0200 -1J5 C14 H8 SINGLE n 1.082 0.0130 0.942 0.0149 -1J5 C15 H9 SINGLE n 1.082 0.0130 0.955 0.0105 -1J5 N16 H7 SINGLE n 1.016 0.0100 0.925 0.0200 -1J5 C18 H10 SINGLE n 1.089 0.0100 0.983 0.0126 -1J5 C20 H11 SINGLE n 1.089 0.0100 0.982 0.0162 -1J5 C20 H12 SINGLE n 1.089 0.0100 0.982 0.0162 -1J5 C21 H13 SINGLE n 1.089 0.0100 0.981 0.0144 -1J5 C21 H14 SINGLE n 1.089 0.0100 0.981 0.0144 -1J5 C22 H15 SINGLE n 1.089 0.0100 0.980 0.0200 -1J5 C24 H16 SINGLE n 1.089 0.0100 0.981 0.0144 -1J5 C24 H17 SINGLE n 1.089 0.0100 0.981 0.0144 -1J5 C25 H18 SINGLE n 1.089 0.0100 0.982 0.0162 -1J5 C25 H19 SINGLE n 1.089 0.0100 0.982 0.0162 +1J5 C2 O4 SINGLE n 1.426 0.0125 1.426 0.0125 +1J5 C8 C10 DOUBLE y 1.389 0.0155 1.389 0.0155 +1J5 C10 N11 SINGLE y 1.322 0.0180 1.322 0.0180 +1J5 C8 N9 SINGLE y 1.392 0.0100 1.392 0.0100 +1J5 C5 N9 DOUBLE y 1.322 0.0180 1.322 0.0180 +1J5 C7 C8 SINGLE y 1.399 0.0110 1.399 0.0110 +1J5 N11 C12 DOUBLE y 1.341 0.0100 1.341 0.0100 +1J5 C2 C5 SINGLE n 1.496 0.0156 1.496 0.0156 +1J5 C1 C2 SINGLE n 1.512 0.0112 1.512 0.0112 +1J5 C5 N6 SINGLE y 1.368 0.0100 1.368 0.0100 +1J5 C20 C21 SINGLE n 1.525 0.0143 1.525 0.0143 +1J5 C18 C20 SINGLE n 1.503 0.0200 1.503 0.0200 +1J5 C12 C13 SINGLE y 1.410 0.0163 1.410 0.0163 +1J5 C12 N16 SINGLE y 1.365 0.0100 1.365 0.0100 +1J5 N6 C7 SINGLE y 1.390 0.0100 1.390 0.0100 +1J5 C7 C13 DOUBLE y 1.431 0.0175 1.431 0.0175 +1J5 N6 C18 SINGLE n 1.471 0.0100 1.471 0.0100 +1J5 C13 C14 SINGLE y 1.428 0.0100 1.428 0.0100 +1J5 C15 N16 SINGLE y 1.374 0.0100 1.374 0.0100 +1J5 C21 C22 SINGLE n 1.527 0.0100 1.527 0.0100 +1J5 C18 C25 SINGLE n 1.503 0.0200 1.503 0.0200 +1J5 C14 C15 DOUBLE y 1.358 0.0100 1.358 0.0100 +1J5 C22 C26 SINGLE n 1.475 0.0100 1.475 0.0100 +1J5 C22 C24 SINGLE n 1.527 0.0100 1.527 0.0100 +1J5 C24 C25 SINGLE n 1.525 0.0143 1.525 0.0143 +1J5 C26 N27 TRIPLE n 1.141 0.0100 1.141 0.0100 +1J5 C1 H1 SINGLE n 1.092 0.0100 0.964 0.0100 +1J5 C1 H2 SINGLE n 1.092 0.0100 0.964 0.0100 +1J5 C1 H3 SINGLE n 1.092 0.0100 0.964 0.0100 +1J5 C2 H4 SINGLE n 1.092 0.0100 0.985 0.0100 +1J5 O4 H5 SINGLE n 0.972 0.0180 0.853 0.0200 +1J5 C10 H6 SINGLE n 1.085 0.0150 0.948 0.0178 +1J5 C14 H8 SINGLE n 1.085 0.0150 0.950 0.0100 +1J5 C15 H9 SINGLE n 1.085 0.0150 0.947 0.0146 +1J5 N16 H7 SINGLE n 1.013 0.0120 0.922 0.0200 +1J5 C18 H10 SINGLE n 1.092 0.0100 0.987 0.0132 +1J5 C20 H11 SINGLE n 1.092 0.0100 0.983 0.0127 +1J5 C20 H12 SINGLE n 1.092 0.0100 0.983 0.0127 +1J5 C21 H13 SINGLE n 1.092 0.0100 0.982 0.0150 +1J5 C21 H14 SINGLE n 1.092 0.0100 0.982 0.0150 +1J5 C22 H15 SINGLE n 1.092 0.0100 0.993 0.0200 +1J5 C24 H16 SINGLE n 1.092 0.0100 0.982 0.0150 +1J5 C24 H17 SINGLE n 1.092 0.0100 0.982 0.0150 +1J5 C25 H18 SINGLE n 1.092 0.0100 0.983 0.0127 +1J5 C25 H19 SINGLE n 1.092 0.0100 0.983 0.0127 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -125,88 +173,89 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1J5 C2 C1 H1 109.469 1.50 -1J5 C2 C1 H2 109.469 1.50 -1J5 C2 C1 H3 109.469 1.50 -1J5 H1 C1 H2 109.486 1.50 -1J5 H1 C1 H3 109.486 1.50 -1J5 H2 C1 H3 109.486 1.50 -1J5 O4 C2 C5 108.855 2.51 -1J5 O4 C2 C1 111.643 1.50 -1J5 O4 C2 H4 108.010 1.50 -1J5 C5 C2 C1 112.103 1.50 -1J5 C5 C2 H4 107.684 1.69 -1J5 C1 C2 H4 108.023 1.50 -1J5 C2 O4 H5 106.740 3.00 -1J5 N9 C5 C2 126.659 1.50 -1J5 N9 C5 N6 110.129 1.50 -1J5 C2 C5 N6 123.212 1.50 -1J5 C5 N6 C7 107.476 1.50 -1J5 C5 N6 C18 126.040 2.79 -1J5 C7 N6 C18 126.483 1.50 -1J5 C8 C7 N6 106.960 1.50 -1J5 C8 C7 C13 117.568 2.28 -1J5 N6 C7 C13 135.472 2.12 -1J5 C10 C8 N9 129.732 1.89 -1J5 C10 C8 C7 120.838 1.50 -1J5 N9 C8 C7 109.430 1.50 -1J5 C8 N9 C5 106.004 1.50 -1J5 C8 C10 N11 120.582 1.68 -1J5 C8 C10 H6 120.340 1.50 -1J5 N11 C10 H6 119.079 1.50 -1J5 C10 N11 C12 117.477 1.50 -1J5 N11 C12 C13 125.966 1.50 -1J5 N11 C12 N16 125.910 1.65 -1J5 C13 C12 N16 108.123 1.50 -1J5 C12 C13 C7 117.568 2.28 -1J5 C12 C13 C14 106.736 1.50 -1J5 C7 C13 C14 135.696 1.99 -1J5 C13 C14 C15 107.527 1.50 -1J5 C13 C14 H8 126.325 1.50 -1J5 C15 C14 H8 126.148 1.50 -1J5 N16 C15 C14 109.569 1.50 -1J5 N16 C15 H9 124.447 1.77 -1J5 C14 C15 H9 125.984 1.50 -1J5 C12 N16 C15 108.044 1.50 -1J5 C12 N16 H7 125.671 2.07 -1J5 C15 N16 H7 126.284 1.53 -1J5 C20 C18 N6 111.522 1.50 -1J5 C20 C18 C25 111.315 1.50 -1J5 C20 C18 H10 108.308 1.50 -1J5 N6 C18 C25 111.522 1.50 -1J5 N6 C18 H10 105.523 2.90 -1J5 C25 C18 H10 108.308 1.50 -1J5 C21 C20 C18 110.509 1.50 -1J5 C21 C20 H11 109.388 1.50 -1J5 C21 C20 H12 109.388 1.50 -1J5 C18 C20 H11 109.174 1.50 -1J5 C18 C20 H12 109.174 1.50 -1J5 H11 C20 H12 108.307 1.50 -1J5 C20 C21 C22 111.020 1.50 -1J5 C20 C21 H13 109.388 1.50 -1J5 C20 C21 H14 109.388 1.50 -1J5 C22 C21 H13 109.246 1.50 -1J5 C22 C21 H14 109.246 1.50 -1J5 H13 C21 H14 107.919 1.50 -1J5 C21 C22 C26 110.604 1.50 -1J5 C21 C22 C24 110.851 1.50 -1J5 C21 C22 H15 108.054 1.50 -1J5 C26 C22 C24 110.604 1.50 -1J5 C26 C22 H15 107.673 1.50 -1J5 C24 C22 H15 108.054 1.50 -1J5 C22 C24 C25 111.020 1.50 -1J5 C22 C24 H16 109.246 1.50 -1J5 C22 C24 H17 109.246 1.50 -1J5 C25 C24 H16 109.388 1.50 -1J5 C25 C24 H17 109.388 1.50 -1J5 H16 C24 H17 107.919 1.50 -1J5 C18 C25 C24 110.509 1.50 -1J5 C18 C25 H18 109.174 1.50 -1J5 C18 C25 H19 109.174 1.50 -1J5 C24 C25 H18 109.388 1.50 -1J5 C24 C25 H19 109.388 1.50 -1J5 H18 C25 H19 108.307 1.50 -1J5 C22 C26 N27 177.116 1.87 +1J5 C2 C1 H1 109.471 1.50 +1J5 C2 C1 H2 109.471 1.50 +1J5 C2 C1 H3 109.471 1.50 +1J5 H1 C1 H2 109.472 1.50 +1J5 H1 C1 H3 109.472 1.50 +1J5 H2 C1 H3 109.472 1.50 +1J5 O4 C2 C5 108.790 3.00 +1J5 O4 C2 C1 111.778 1.50 +1J5 O4 C2 H4 107.955 1.50 +1J5 C5 C2 C1 111.879 1.50 +1J5 C5 C2 H4 107.755 2.35 +1J5 C1 C2 H4 107.973 1.50 +1J5 C2 O4 H5 107.098 3.00 +1J5 N9 C5 C2 126.705 2.00 +1J5 N9 C5 N6 110.036 1.50 +1J5 C2 C5 N6 123.258 2.21 +1J5 C5 N6 C7 107.500 1.50 +1J5 C5 N6 C18 126.143 3.00 +1J5 C7 N6 C18 126.357 3.00 +1J5 C8 C7 N6 107.002 1.50 +1J5 C8 C7 C13 119.893 1.50 +1J5 N6 C7 C13 133.104 3.00 +1J5 C10 C8 N9 130.920 3.00 +1J5 C10 C8 C7 119.774 3.00 +1J5 N9 C8 C7 109.307 2.03 +1J5 C8 N9 C5 106.154 1.50 +1J5 C8 C10 N11 120.068 1.50 +1J5 C8 C10 H6 120.721 1.50 +1J5 N11 C10 H6 119.210 1.50 +1J5 C10 N11 C12 116.578 1.51 +1J5 N11 C12 C13 125.316 1.50 +1J5 N11 C12 N16 126.559 2.85 +1J5 C13 C12 N16 108.125 1.50 +1J5 C12 C13 C7 118.371 2.62 +1J5 C12 C13 C14 107.082 1.50 +1J5 C7 C13 C14 134.548 3.00 +1J5 C13 C14 C15 107.399 1.50 +1J5 C13 C14 H8 125.245 2.06 +1J5 C15 C14 H8 127.356 1.50 +1J5 N16 C15 C14 109.425 1.50 +1J5 N16 C15 H9 124.580 2.64 +1J5 C14 C15 H9 125.995 3.00 +1J5 C12 N16 C15 107.969 1.50 +1J5 C12 N16 H7 125.859 3.00 +1J5 C15 N16 H7 126.171 2.05 +1J5 C20 C18 N6 112.178 1.50 +1J5 C20 C18 C25 113.432 1.61 +1J5 C20 C18 H10 105.615 1.50 +1J5 N6 C18 C25 112.178 1.50 +1J5 N6 C18 H10 106.070 3.00 +1J5 C25 C18 H10 105.615 1.50 +1J5 C21 C20 C18 110.520 1.50 +1J5 C21 C20 H11 109.375 1.50 +1J5 C21 C20 H12 109.375 1.50 +1J5 C18 C20 H11 109.579 1.50 +1J5 C18 C20 H12 109.579 1.50 +1J5 H11 C20 H12 108.170 1.50 +1J5 C20 C21 C22 111.095 1.50 +1J5 C20 C21 H13 109.375 1.50 +1J5 C20 C21 H14 109.375 1.50 +1J5 C22 C21 H13 107.778 3.00 +1J5 C22 C21 H14 107.778 3.00 +1J5 H13 C21 H14 107.916 1.50 +1J5 C21 C22 C26 110.556 1.50 +1J5 C21 C22 C24 110.841 1.50 +1J5 C21 C22 H15 108.706 3.00 +1J5 C26 C22 C24 110.556 1.50 +1J5 C26 C22 H15 107.981 2.26 +1J5 C24 C22 H15 108.706 3.00 +1J5 C22 C24 C25 111.095 1.50 +1J5 C22 C24 H16 107.778 3.00 +1J5 C22 C24 H17 107.778 3.00 +1J5 C25 C24 H16 109.375 1.50 +1J5 C25 C24 H17 109.375 1.50 +1J5 H16 C24 H17 107.916 1.50 +1J5 C18 C25 C24 110.520 1.50 +1J5 C18 C25 H18 109.579 1.50 +1J5 C18 C25 H19 109.579 1.50 +1J5 C24 C25 H18 109.375 1.50 +1J5 C24 C25 H19 109.375 1.50 +1J5 H18 C25 H19 108.170 1.50 +1J5 C22 C26 N27 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -217,30 +266,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1J5 sp3_sp3_49 H1 C1 C2 O4 180.000 10.0 3 -1J5 const_13 N11 C12 C13 C7 0.000 10.0 2 -1J5 const_43 N11 C12 N16 C15 180.000 10.0 2 -1J5 const_17 C12 C13 C14 C15 0.000 10.0 2 -1J5 const_21 C13 C14 C15 N16 0.000 10.0 2 -1J5 const_25 C14 C15 N16 C12 0.000 10.0 2 -1J5 sp3_sp3_7 N6 C18 C20 C21 180.000 10.0 3 -1J5 sp3_sp3_58 C20 C18 C25 C24 180.000 10.0 3 -1J5 sp3_sp3_10 C18 C20 C21 C22 -60.000 10.0 3 -1J5 sp3_sp3_21 C20 C21 C22 C26 -60.000 10.0 3 -1J5 sp3_sp3_31 C26 C22 C24 C25 180.000 10.0 3 -1J5 sp3_sp3_37 C22 C24 C25 C18 60.000 10.0 3 -1J5 sp3_sp3_47 C1 C2 O4 H5 60.000 10.0 3 -1J5 sp2_sp3_1 N9 C5 C2 O4 150.000 10.0 6 -1J5 const_39 C2 C5 N6 C7 180.000 10.0 2 -1J5 const_30 C2 C5 N9 C8 180.000 10.0 2 -1J5 sp2_sp3_8 C5 N6 C18 C20 -90.000 10.0 6 -1J5 const_33 C8 C7 N6 C5 0.000 10.0 2 -1J5 const_45 C12 C13 C7 C8 0.000 10.0 2 -1J5 const_sp2_sp2_2 N6 C7 C8 C10 180.000 5.0 2 -1J5 const_32 C10 C8 N9 C5 180.000 10.0 2 -1J5 const_sp2_sp2_6 N11 C10 C8 N9 180.000 5.0 2 -1J5 const_sp2_sp2_9 C8 C10 N11 C12 0.000 5.0 2 -1J5 const_11 C13 C12 N11 C10 0.000 10.0 2 +1J5 sp3_sp3_1 H1 C1 C2 O4 180.000 10.0 3 +1J5 const_0 N11 C12 C13 C7 0.000 0.0 1 +1J5 const_1 N11 C12 N16 C15 180.000 0.0 1 +1J5 const_2 C12 C13 C14 C15 0.000 0.0 1 +1J5 const_3 C13 C14 C15 N16 0.000 0.0 1 +1J5 const_4 C14 C15 N16 C12 0.000 0.0 1 +1J5 sp3_sp3_2 N6 C18 C20 C21 180.000 10.0 3 +1J5 sp3_sp3_3 C20 C18 C25 C24 180.000 10.0 3 +1J5 sp3_sp3_4 C18 C20 C21 C22 -60.000 10.0 3 +1J5 sp3_sp3_5 C20 C21 C22 C26 -60.000 10.0 3 +1J5 sp3_sp3_6 C26 C22 C24 C25 180.000 10.0 3 +1J5 sp3_sp3_7 C22 C24 C25 C18 60.000 10.0 3 +1J5 sp3_sp3_8 C1 C2 O4 H5 60.000 10.0 3 +1J5 sp2_sp3_1 N9 C5 C2 O4 150.000 20.0 6 +1J5 const_5 C2 C5 N6 C7 180.000 0.0 1 +1J5 const_6 C2 C5 N9 C8 180.000 0.0 1 +1J5 sp2_sp3_2 C5 N6 C18 C20 -90.000 20.0 6 +1J5 const_7 C8 C7 N6 C5 0.000 0.0 1 +1J5 const_8 C12 C13 C7 C8 0.000 0.0 1 +1J5 const_9 N6 C7 C8 C10 180.000 0.0 1 +1J5 const_10 C10 C8 N9 C5 180.000 0.0 1 +1J5 const_11 N11 C10 C8 N9 180.000 0.0 1 +1J5 const_12 C8 C10 N11 C12 0.000 0.0 1 +1J5 const_13 C13 C12 N11 C10 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -249,51 +299,94 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1J5 chir_1 C2 O4 C5 C1 negative -1J5 chir_2 C18 N6 C20 C25 both -1J5 chir_3 C22 C26 C21 C24 both +1J5 chir_1 C2 O4 C5 C1 negative +1J5 chir_2 C18 N6 C20 C25 both +1J5 chir_3 C22 C26 C21 C24 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1J5 plan-1 C10 0.020 -1J5 plan-1 C12 0.020 -1J5 plan-1 C13 0.020 -1J5 plan-1 C14 0.020 -1J5 plan-1 C15 0.020 -1J5 plan-1 C18 0.020 -1J5 plan-1 C2 0.020 -1J5 plan-1 C5 0.020 -1J5 plan-1 C7 0.020 -1J5 plan-1 C8 0.020 -1J5 plan-1 H6 0.020 -1J5 plan-1 H7 0.020 -1J5 plan-1 H8 0.020 -1J5 plan-1 H9 0.020 -1J5 plan-1 N11 0.020 -1J5 plan-1 N16 0.020 -1J5 plan-1 N6 0.020 -1J5 plan-1 N9 0.020 +1J5 plan-1 C12 0.020 +1J5 plan-1 C13 0.020 +1J5 plan-1 C14 0.020 +1J5 plan-1 C15 0.020 +1J5 plan-1 C7 0.020 +1J5 plan-1 H7 0.020 +1J5 plan-1 H8 0.020 +1J5 plan-1 H9 0.020 +1J5 plan-1 N11 0.020 +1J5 plan-1 N16 0.020 +1J5 plan-2 C10 0.020 +1J5 plan-2 C12 0.020 +1J5 plan-2 C13 0.020 +1J5 plan-2 C14 0.020 +1J5 plan-2 C7 0.020 +1J5 plan-2 C8 0.020 +1J5 plan-2 H6 0.020 +1J5 plan-2 N11 0.020 +1J5 plan-2 N16 0.020 +1J5 plan-2 N6 0.020 +1J5 plan-2 N9 0.020 +1J5 plan-3 C10 0.020 +1J5 plan-3 C13 0.020 +1J5 plan-3 C18 0.020 +1J5 plan-3 C2 0.020 +1J5 plan-3 C5 0.020 +1J5 plan-3 C7 0.020 +1J5 plan-3 C8 0.020 +1J5 plan-3 N6 0.020 +1J5 plan-3 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1J5 ring-1 C12 YES +1J5 ring-1 C13 YES +1J5 ring-1 C14 YES +1J5 ring-1 C15 YES +1J5 ring-1 N16 YES +1J5 ring-2 C7 YES +1J5 ring-2 C8 YES +1J5 ring-2 C10 YES +1J5 ring-2 N11 YES +1J5 ring-2 C12 YES +1J5 ring-2 C13 YES +1J5 ring-3 C18 NO +1J5 ring-3 C20 NO +1J5 ring-3 C21 NO +1J5 ring-3 C22 NO +1J5 ring-3 C24 NO +1J5 ring-3 C25 NO +1J5 ring-4 C5 YES +1J5 ring-4 N6 YES +1J5 ring-4 C7 YES +1J5 ring-4 C8 YES +1J5 ring-4 N9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1J5 SMILES ACDLabs 12.01 N#CC4CCC(n3c(nc2cnc1nccc1c23)C(O)C)CC4 -1J5 InChI InChI 1.03 InChI=1S/C17H19N5O/c1-10(23)17-21-14-9-20-16-13(6-7-19-16)15(14)22(17)12-4-2-11(8-18)3-5-12/h6-7,9-12,23H,2-5H2,1H3,(H,19,20)/t10-,11-,12-/m1/s1 -1J5 InChIKey InChI 1.03 ANDWOIMHOOWCLK-IJLUTSLNSA-N -1J5 SMILES_CANONICAL CACTVS 3.370 C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]4CC[C@@H](CC4)C#N -1J5 SMILES CACTVS 3.370 C[CH](O)c1nc2cnc3[nH]ccc3c2n1[CH]4CC[CH](CC4)C#N -1J5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C[C@H](c1nc2cnc3c(c2n1C4CCC(CC4)C#N)cc[nH]3)O -1J5 SMILES "OpenEye OEToolkits" 1.7.6 CC(c1nc2cnc3c(c2n1C4CCC(CC4)C#N)cc[nH]3)O +1J5 SMILES ACDLabs 12.01 "N#CC4CCC(n3c(nc2cnc1nccc1c23)C(O)C)CC4" +1J5 InChI InChI 1.03 "InChI=1S/C17H19N5O/c1-10(23)17-21-14-9-20-16-13(6-7-19-16)15(14)22(17)12-4-2-11(8-18)3-5-12/h6-7,9-12,23H,2-5H2,1H3,(H,19,20)/t10-,11-,12-/m1/s1" +1J5 InChIKey InChI 1.03 ANDWOIMHOOWCLK-IJLUTSLNSA-N +1J5 SMILES_CANONICAL CACTVS 3.370 "C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]4CC[C@@H](CC4)C#N" +1J5 SMILES CACTVS 3.370 "C[CH](O)c1nc2cnc3[nH]ccc3c2n1[CH]4CC[CH](CC4)C#N" +1J5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](c1nc2cnc3c(c2n1C4CCC(CC4)C#N)cc[nH]3)O" +1J5 SMILES "OpenEye OEToolkits" 1.7.6 "CC(c1nc2cnc3c(c2n1C4CCC(CC4)C#N)cc[nH]3)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1J5 acedrg 243 "dictionary generator" -1J5 acedrg_database 11 "data source" -1J5 rdkit 2017.03.2 "Chemoinformatics tool" -1J5 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1J5 acedrg 326 "dictionary generator" +1J5 acedrg_database 12 "data source" +1J5 rdkit 2023.03.3 "Chemoinformatics tool" +1J5 servalcat 0.4.120 'optimization tool' diff --git a/1/1JS.cif b/1/1JS.cif index 83aa67dff..12916be0e 100644 --- a/1/1JS.cif +++ b/1/1JS.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,142 +7,205 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1JS 1JS N~1~-hydroxy-N~5~-(3-hydroxypropyl)-N~2~-[4-(phenylethynyl)benzoyl]-L-glutamamide NON-POLYMER 56 31 . -# +1JS 1JS "N~1~-hydroxy-N~5~-(3-hydroxypropyl)-N~2~-[4-(phenylethynyl)benzoyl]-L-glutamamide" NON-POLYMER 56 31 . + data_comp_1JS -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1JS C1 C CR16 0 -2.650 11.581 28.118 -1JS C2 C CR16 0 -1.718 12.601 28.118 -1JS C3 C CR16 0 -0.810 12.718 27.077 -1JS C7 C CSP 0 0.111 11.923 24.935 -1JS C8 C CSP 0 0.927 11.984 24.062 -1JS C9 C CR6 0 1.958 12.029 23.061 -1JS C10 C CR16 0 2.911 13.052 23.059 -1JS C11 C CR16 0 3.904 13.093 22.095 -1JS C12 C CR6 0 3.975 12.120 21.104 -1JS C13 C CR16 0 3.039 11.093 21.107 -1JS C14 C CR16 0 2.038 11.047 22.068 -1JS C15 C C 0 5.078 12.185 20.081 -1JS C20 C CH2 0 5.342 10.614 16.740 -1JS C21 C CH2 0 5.258 9.180 17.254 -1JS C22 C C 0 6.610 8.508 17.437 -1JS C27 C CH2 0 4.735 8.223 21.689 -1JS O28 O OH1 0 4.996 7.072 22.473 -1JS C4 C CR6 0 -0.828 11.808 26.017 -1JS C5 C CR16 0 -1.776 10.781 26.030 -1JS C6 C CR16 0 -2.679 10.674 27.076 -1JS O16 O O 0 6.210 12.533 20.419 -1JS N17 N NH1 0 4.785 11.802 18.827 -1JS C18 C CH1 0 5.805 11.614 17.806 -1JS O23 O O 0 7.502 8.658 16.603 -1JS N24 N NH1 0 6.821 7.741 18.524 -1JS C25 C CH2 0 5.910 7.393 19.611 -1JS C26 C CH2 0 5.833 8.471 20.677 -1JS C29 C C 0 6.149 12.961 17.158 -1JS O30 O O 0 5.287 13.594 16.550 -1JS N31 N NH1 0 7.399 13.369 17.296 -1JS O32 O OH1 0 7.810 14.571 16.734 -1JS H1 H H 0 -3.267 11.505 28.828 -1JS H2 H H 0 -1.699 13.221 28.830 -1JS H3 H H 0 -0.178 13.416 27.085 -1JS H4 H H 0 2.876 13.723 23.718 -1JS H5 H H 0 4.535 13.791 22.110 -1JS H6 H H 0 3.076 10.425 20.445 -1JS H7 H H 0 1.408 10.348 22.051 -1JS H8 H H 0 4.459 10.887 16.416 -1JS H9 H H 0 5.960 10.650 15.981 -1JS H10 H H 0 4.731 8.648 16.620 -1JS H11 H H 0 4.776 9.186 18.101 -1JS H12 H H 0 4.655 9.003 22.279 -1JS H13 H H 0 3.881 8.107 21.220 -1JS H14 H H 0 4.428 7.038 23.098 -1JS H15 H H 0 -1.802 10.159 25.324 -1JS H16 H H 0 -3.316 9.977 27.077 -1JS H17 H H 0 3.953 11.681 18.592 -1JS H18 H H 0 6.623 11.249 18.227 -1JS H19 H H 0 7.624 7.403 18.583 -1JS H20 H H 0 6.221 6.561 20.027 -1JS H21 H H 0 5.014 7.227 19.249 -1JS H22 H H 0 6.695 8.517 21.142 -1JS H23 H H 0 5.684 9.337 20.244 -1JS H24 H H 0 8.004 12.914 17.735 -1JS H25 H H 0 7.543 15.214 17.251 +1JS C1 C1 C CR16 0 10.928 0.864 -1.701 +1JS C2 C2 C CR16 0 9.992 1.863 -1.819 +1JS C3 C3 C CR16 0 8.660 1.607 -1.553 +1JS C7 C7 C CSP 0 6.873 0.061 -0.885 +1JS C8 C8 C CSP 0 5.719 -0.148 -0.651 +1JS C9 C9 C CR6 0 4.329 -0.371 -0.365 +1JS C10 C10 C CR16 0 3.437 0.693 -0.306 +1JS C11 C11 C CR16 0 2.101 0.480 -0.033 +1JS C12 C12 C CR6 0 1.611 -0.799 0.214 +1JS C13 C13 C CR16 0 2.506 -1.862 0.130 +1JS C14 C14 C CR16 0 3.841 -1.652 -0.138 +1JS C15 C15 C C 0 0.157 -1.117 0.503 +1JS C20 C20 C CH2 0 -2.545 -0.475 2.395 +1JS C21 C21 C CH2 0 -3.856 -1.224 2.657 +1JS C22 C22 C C 0 -5.082 -0.340 2.577 +1JS C27 C27 C CH2 0 -7.382 0.227 -1.380 +1JS O28 O28 O OH1 0 -8.226 -0.312 -2.384 +1JS C4 C4 C CR6 0 8.255 0.333 -1.164 +1JS C5 C5 C CR16 0 9.213 -0.670 -1.048 +1JS C6 C6 C CR16 0 10.542 -0.398 -1.318 +1JS O16 O16 O O 0 -0.258 -2.276 0.379 +1JS N17 N17 N NH1 0 -0.673 -0.097 0.838 +1JS C18 C18 C CH1 0 -2.134 -0.223 0.933 +1JS O23 O23 O O 0 -5.400 0.373 3.539 +1JS N24 N24 N NH1 0 -5.807 -0.366 1.443 +1JS C25 C25 C CH2 0 -7.042 0.376 1.195 +1JS C26 C26 C CH2 0 -7.873 -0.141 0.017 +1JS C29 C29 C C 0 -2.795 1.035 0.357 +1JS O30 O30 O O 0 -2.457 2.156 0.763 +1JS N31 N31 N NH1 0 -3.709 0.849 -0.582 +1JS O32 O32 O OH1 0 -4.327 1.948 -1.168 +1JS H1 H1 H H 0 11.837 1.044 -1.884 +1JS H2 H2 H H 0 10.260 2.731 -2.082 +1JS H3 H3 H H 0 8.023 2.298 -1.635 +1JS H4 H4 H H 0 3.747 1.571 -0.456 +1JS H5 H5 H H 0 1.521 1.219 0.001 +1JS H6 H6 H H 0 2.206 -2.740 0.287 +1JS H7 H7 H H 0 4.429 -2.389 -0.173 +1JS H8 H8 H H 0 -1.820 -0.980 2.829 +1JS H9 H9 H H 0 -2.594 0.397 2.851 +1JS H10 H10 H H 0 -3.819 -1.621 3.554 +1JS H11 H11 H H 0 -3.946 -1.962 2.016 +1JS H12 H12 H H 0 -6.472 -0.113 -1.508 +1JS H13 H13 H H 0 -7.356 1.203 -1.471 +1JS H14 H14 H H 0 -7.926 -0.090 -3.143 +1JS H15 H15 H H 0 8.955 -1.539 -0.786 +1JS H16 H16 H H 0 11.187 -1.084 -1.238 +1JS H17 H17 H H 0 -0.353 0.680 1.071 +1JS H18 H18 H H 0 -2.429 -1.003 0.389 +1JS H19 H19 H H 0 -5.508 -0.860 0.782 +1JS H20 H20 H H 0 -6.816 1.317 1.039 +1JS H21 H21 H H 0 -7.594 0.341 2.003 +1JS H22 H22 H H 0 -8.789 0.197 0.120 +1JS H23 H23 H H 0 -7.915 -1.120 0.080 +1JS H24 H24 H H 0 -3.976 0.063 -0.879 +1JS H25 H25 H H 0 -5.029 2.158 -0.697 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1JS C1 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +1JS C2 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +1JS C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +1JS C7 C(C[6a]C[6a]2)(CC[6a]) +1JS C8 C(C[6a]C[6a]2)(CC[6a]) +1JS C9 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +1JS C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +1JS C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +1JS C12 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +1JS C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +1JS C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +1JS C15 C(C[6a]C[6a]2)(NCH)(O) +1JS C20 C(CCHH)(CCHN)(H)2 +1JS C21 C(CCHH)(CNO)(H)2 +1JS C22 C(CCHH)(NCH)(O) +1JS C27 C(CCHH)(OH)(H)2 +1JS O28 O(CCHH)(H) +1JS C4 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +1JS C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +1JS C6 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +1JS O16 O(CC[6a]N) +1JS N17 N(CC[6a]O)(CCCH)(H) +1JS C18 C(CCHH)(CNO)(NCH)(H) +1JS O23 O(CCN) +1JS N24 N(CCHH)(CCO)(H) +1JS C25 C(CCHH)(NCH)(H)2 +1JS C26 C(CHHN)(CHHO)(H)2 +1JS C29 C(CCHN)(NHO)(O) +1JS O30 O(CCN) +1JS N31 N(CCO)(OH)(H) +1JS O32 O(NCH)(H) +1JS H1 H(C[6a]C[6a]2) +1JS H2 H(C[6a]C[6a]2) +1JS H3 H(C[6a]C[6a]2) +1JS H4 H(C[6a]C[6a]2) +1JS H5 H(C[6a]C[6a]2) +1JS H6 H(C[6a]C[6a]2) +1JS H7 H(C[6a]C[6a]2) +1JS H8 H(CCCH) +1JS H9 H(CCCH) +1JS H10 H(CCCH) +1JS H11 H(CCCH) +1JS H12 H(CCHO) +1JS H13 H(CCHO) +1JS H14 H(OC) +1JS H15 H(C[6a]C[6a]2) +1JS H16 H(C[6a]C[6a]2) +1JS H17 H(NCC) +1JS H18 H(CCCN) +1JS H19 H(NCC) +1JS H20 H(CCHN) +1JS H21 H(CCHN) +1JS H22 H(CCCH) +1JS H23 H(CCCH) +1JS H24 H(NCO) +1JS H25 H(ON) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1JS N31 O32 SINGLE n 1.389 0.0110 1.389 0.0110 -1JS C29 N31 SINGLE n 1.318 0.0100 1.318 0.0100 -1JS C29 O30 DOUBLE n 1.229 0.0102 1.229 0.0102 -1JS C18 C29 SINGLE n 1.532 0.0100 1.532 0.0100 -1JS C20 C21 SINGLE n 1.522 0.0131 1.522 0.0131 -1JS C20 C18 SINGLE n 1.531 0.0110 1.531 0.0110 -1JS C22 O23 DOUBLE n 1.229 0.0102 1.229 0.0102 -1JS C21 C22 SINGLE n 1.514 0.0100 1.514 0.0100 -1JS N17 C18 SINGLE n 1.451 0.0100 1.451 0.0100 -1JS C22 N24 SINGLE n 1.337 0.0118 1.337 0.0118 -1JS C15 N17 SINGLE n 1.337 0.0101 1.337 0.0101 -1JS N24 C25 SINGLE n 1.456 0.0109 1.456 0.0109 -1JS C15 O16 DOUBLE n 1.230 0.0114 1.230 0.0114 -1JS C12 C15 SINGLE n 1.502 0.0100 1.502 0.0100 -1JS C25 C26 SINGLE n 1.517 0.0100 1.517 0.0100 -1JS C12 C13 DOUBLE y 1.385 0.0100 1.385 0.0100 -1JS C13 C14 SINGLE y 1.383 0.0120 1.383 0.0120 -1JS C11 C12 SINGLE y 1.385 0.0100 1.385 0.0100 -1JS C27 C26 SINGLE n 1.513 0.0100 1.513 0.0100 -1JS C9 C14 DOUBLE y 1.396 0.0100 1.396 0.0100 -1JS C10 C11 DOUBLE y 1.381 0.0100 1.381 0.0100 -1JS C27 O28 SINGLE n 1.417 0.0200 1.417 0.0200 -1JS C9 C10 SINGLE y 1.396 0.0100 1.396 0.0100 -1JS C8 C9 SINGLE n 1.437 0.0100 1.437 0.0100 -1JS C7 C8 TRIPLE n 1.196 0.0181 1.196 0.0181 -1JS C7 C4 SINGLE n 1.437 0.0100 1.437 0.0100 -1JS C4 C5 DOUBLE y 1.393 0.0111 1.393 0.0111 -1JS C5 C6 SINGLE y 1.383 0.0100 1.383 0.0100 -1JS C3 C4 SINGLE y 1.393 0.0111 1.393 0.0111 -1JS C1 C6 DOUBLE y 1.376 0.0135 1.376 0.0135 -1JS C2 C3 DOUBLE y 1.383 0.0100 1.383 0.0100 -1JS C1 C2 SINGLE y 1.376 0.0135 1.376 0.0135 -1JS C1 H1 SINGLE n 1.082 0.0130 0.944 0.0161 -1JS C2 H2 SINGLE n 1.082 0.0130 0.944 0.0150 -1JS C3 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -1JS C10 H4 SINGLE n 1.082 0.0130 0.941 0.0168 -1JS C11 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -1JS C13 H6 SINGLE n 1.082 0.0130 0.941 0.0168 -1JS C14 H7 SINGLE n 1.082 0.0130 0.941 0.0168 -1JS C20 H8 SINGLE n 1.089 0.0100 0.980 0.0178 -1JS C20 H9 SINGLE n 1.089 0.0100 0.980 0.0178 -1JS C21 H10 SINGLE n 1.089 0.0100 0.981 0.0185 -1JS C21 H11 SINGLE n 1.089 0.0100 0.981 0.0185 -1JS C27 H12 SINGLE n 1.089 0.0100 0.981 0.0174 -1JS C27 H13 SINGLE n 1.089 0.0100 0.981 0.0174 -1JS O28 H14 SINGLE n 0.970 0.0120 0.846 0.0200 -1JS C5 H15 SINGLE n 1.082 0.0130 0.941 0.0168 -1JS C6 H16 SINGLE n 1.082 0.0130 0.944 0.0150 -1JS N17 H17 SINGLE n 1.016 0.0100 0.872 0.0200 -1JS C18 H18 SINGLE n 1.089 0.0100 0.991 0.0200 -1JS N24 H19 SINGLE n 1.016 0.0100 0.872 0.0200 -1JS C25 H20 SINGLE n 1.089 0.0100 0.981 0.0152 -1JS C25 H21 SINGLE n 1.089 0.0100 0.981 0.0152 -1JS C26 H22 SINGLE n 1.089 0.0100 0.981 0.0122 -1JS C26 H23 SINGLE n 1.089 0.0100 0.981 0.0122 -1JS N31 H24 SINGLE n 1.016 0.0100 0.875 0.0200 -1JS O32 H25 SINGLE n 0.970 0.0120 0.867 0.0200 +1JS N31 O32 SINGLE n 1.389 0.0140 1.389 0.0140 +1JS C29 N31 SINGLE n 1.318 0.0100 1.318 0.0100 +1JS C29 O30 DOUBLE n 1.235 0.0159 1.235 0.0159 +1JS C18 C29 SINGLE n 1.528 0.0100 1.528 0.0100 +1JS C20 C21 SINGLE n 1.527 0.0139 1.527 0.0139 +1JS C20 C18 SINGLE n 1.531 0.0129 1.531 0.0129 +1JS C22 O23 DOUBLE n 1.234 0.0183 1.234 0.0183 +1JS C21 C22 SINGLE n 1.510 0.0100 1.510 0.0100 +1JS N17 C18 SINGLE n 1.447 0.0199 1.447 0.0199 +1JS C22 N24 SINGLE n 1.338 0.0100 1.338 0.0100 +1JS C15 N17 SINGLE n 1.336 0.0139 1.336 0.0139 +1JS N24 C25 SINGLE n 1.456 0.0106 1.456 0.0106 +1JS C15 O16 DOUBLE n 1.230 0.0143 1.230 0.0143 +1JS C12 C15 SINGLE n 1.501 0.0108 1.501 0.0108 +1JS C25 C26 SINGLE n 1.519 0.0200 1.519 0.0200 +1JS C12 C13 DOUBLE y 1.386 0.0100 1.386 0.0100 +1JS C13 C14 SINGLE y 1.378 0.0100 1.378 0.0100 +1JS C11 C12 SINGLE y 1.386 0.0100 1.386 0.0100 +1JS C27 C26 SINGLE n 1.521 0.0200 1.521 0.0200 +1JS C9 C14 DOUBLE y 1.393 0.0121 1.393 0.0121 +1JS C10 C11 DOUBLE y 1.381 0.0100 1.381 0.0100 +1JS C27 O28 SINGLE n 1.418 0.0127 1.418 0.0127 +1JS C9 C10 SINGLE y 1.393 0.0121 1.393 0.0121 +1JS C8 C9 SINGLE n 1.436 0.0111 1.436 0.0111 +1JS C7 C8 TRIPLE n 1.196 0.0158 1.196 0.0158 +1JS C7 C4 SINGLE n 1.436 0.0111 1.436 0.0111 +1JS C4 C5 DOUBLE y 1.392 0.0124 1.392 0.0124 +1JS C5 C6 SINGLE y 1.383 0.0124 1.383 0.0124 +1JS C3 C4 SINGLE y 1.392 0.0124 1.392 0.0124 +1JS C1 C6 DOUBLE y 1.375 0.0170 1.375 0.0170 +1JS C2 C3 DOUBLE y 1.383 0.0124 1.383 0.0124 +1JS C1 C2 SINGLE y 1.375 0.0170 1.375 0.0170 +1JS C1 H1 SINGLE n 1.085 0.0150 0.944 0.0170 +1JS C2 H2 SINGLE n 1.085 0.0150 0.945 0.0183 +1JS C3 H3 SINGLE n 1.085 0.0150 0.943 0.0163 +1JS C10 H4 SINGLE n 1.085 0.0150 0.943 0.0163 +1JS C11 H5 SINGLE n 1.085 0.0150 0.942 0.0169 +1JS C13 H6 SINGLE n 1.085 0.0150 0.942 0.0169 +1JS C14 H7 SINGLE n 1.085 0.0150 0.943 0.0163 +1JS C20 H8 SINGLE n 1.092 0.0100 0.984 0.0168 +1JS C20 H9 SINGLE n 1.092 0.0100 0.984 0.0168 +1JS C21 H10 SINGLE n 1.092 0.0100 0.981 0.0172 +1JS C21 H11 SINGLE n 1.092 0.0100 0.981 0.0172 +1JS C27 H12 SINGLE n 1.092 0.0100 0.980 0.0132 +1JS C27 H13 SINGLE n 1.092 0.0100 0.980 0.0132 +1JS O28 H14 SINGLE n 0.972 0.0180 0.846 0.0200 +1JS C5 H15 SINGLE n 1.085 0.0150 0.943 0.0163 +1JS C6 H16 SINGLE n 1.085 0.0150 0.945 0.0183 +1JS N17 H17 SINGLE n 1.013 0.0120 0.876 0.0200 +1JS C18 H18 SINGLE n 1.092 0.0100 0.995 0.0153 +1JS N24 H19 SINGLE n 1.013 0.0120 0.874 0.0200 +1JS C25 H20 SINGLE n 1.092 0.0100 0.979 0.0175 +1JS C25 H21 SINGLE n 1.092 0.0100 0.979 0.0175 +1JS C26 H22 SINGLE n 1.092 0.0100 0.982 0.0161 +1JS C26 H23 SINGLE n 1.092 0.0100 0.982 0.0161 +1JS N31 H24 SINGLE n 1.013 0.0120 0.878 0.0200 +1JS O32 H25 SINGLE n 0.972 0.0180 0.871 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -151,100 +213,101 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1JS C6 C1 C2 120.052 1.50 -1JS C6 C1 H1 119.974 1.50 -1JS C2 C1 H1 119.974 1.50 -1JS C3 C2 C1 120.334 1.50 -1JS C3 C2 H2 119.787 1.50 -1JS C1 C2 H2 119.878 1.50 -1JS C4 C3 C2 120.307 1.50 -1JS C4 C3 H3 119.875 1.50 -1JS C2 C3 H3 119.818 1.50 -1JS C8 C7 C4 177.489 1.61 -1JS C9 C8 C7 177.489 1.61 -1JS C14 C9 C10 118.511 1.50 -1JS C14 C9 C8 120.744 1.50 -1JS C10 C9 C8 120.744 1.50 -1JS C11 C10 C9 120.739 1.50 -1JS C11 C10 H4 119.576 1.50 -1JS C9 C10 H4 119.678 1.50 -1JS C12 C11 C10 120.531 1.50 -1JS C12 C11 H5 119.831 1.50 -1JS C10 C11 H5 119.637 1.50 -1JS C15 C12 C13 120.519 2.80 -1JS C15 C12 C11 120.519 2.80 -1JS C13 C12 C11 118.961 1.50 -1JS C12 C13 C14 120.531 1.50 -1JS C12 C13 H6 119.831 1.50 -1JS C14 C13 H6 119.637 1.50 -1JS C13 C14 C9 120.739 1.50 -1JS C13 C14 H7 119.576 1.50 -1JS C9 C14 H7 119.678 1.50 -1JS N17 C15 O16 122.394 1.50 -1JS N17 C15 C12 116.740 1.50 -1JS O16 C15 C12 120.865 1.50 -1JS C21 C20 C18 113.079 1.50 -1JS C21 C20 H8 109.107 1.50 -1JS C21 C20 H9 109.107 1.50 -1JS C18 C20 H8 108.827 1.50 -1JS C18 C20 H9 108.827 1.50 -1JS H8 C20 H9 107.844 1.50 -1JS C20 C21 C22 111.900 2.98 -1JS C20 C21 H10 109.204 1.50 -1JS C20 C21 H11 109.204 1.50 -1JS C22 C21 H10 108.930 1.50 -1JS C22 C21 H11 108.930 1.50 -1JS H10 C21 H11 107.846 1.50 -1JS O23 C22 C21 121.774 1.50 -1JS O23 C22 N24 121.647 1.50 -1JS C21 C22 N24 116.579 1.50 -1JS C26 C27 O28 111.826 2.06 -1JS C26 C27 H12 109.435 1.50 -1JS C26 C27 H13 109.435 1.50 -1JS O28 C27 H12 109.258 1.50 -1JS O28 C27 H13 109.258 1.50 -1JS H12 C27 H13 108.120 1.50 -1JS C27 O28 H14 108.576 2.78 -1JS C7 C4 C5 120.667 1.50 -1JS C7 C4 C3 120.667 1.50 -1JS C5 C4 C3 118.666 1.50 -1JS C4 C5 C6 120.307 1.50 -1JS C4 C5 H15 119.875 1.50 -1JS C6 C5 H15 119.818 1.50 -1JS C5 C6 C1 120.334 1.50 -1JS C5 C6 H16 119.787 1.50 -1JS C1 C6 H16 119.878 1.50 -1JS C18 N17 C15 121.882 1.50 -1JS C18 N17 H17 118.097 1.56 -1JS C15 N17 H17 120.021 1.94 -1JS C29 C18 C20 110.281 1.60 -1JS C29 C18 N17 110.342 2.62 -1JS C29 C18 H18 108.061 1.50 -1JS C20 C18 N17 110.984 1.61 -1JS C20 C18 H18 108.242 1.50 -1JS N17 C18 H18 109.084 1.50 -1JS C22 N24 C25 124.480 2.27 -1JS C22 N24 H19 117.279 2.10 -1JS C25 N24 H19 118.241 1.90 -1JS N24 C25 C26 112.309 1.89 -1JS N24 C25 H20 108.979 1.50 -1JS N24 C25 H21 108.979 1.50 -1JS C26 C25 H20 109.069 1.50 -1JS C26 C25 H21 109.069 1.50 -1JS H20 C25 H21 107.877 1.50 -1JS C25 C26 C27 113.087 1.51 -1JS C25 C26 H22 108.901 1.50 -1JS C25 C26 H23 108.901 1.50 -1JS C27 C26 H22 109.317 1.50 -1JS C27 C26 H23 109.317 1.50 -1JS H22 C26 H23 107.717 1.50 -1JS N31 C29 O30 123.949 1.50 -1JS N31 C29 C18 115.173 1.50 -1JS O30 C29 C18 120.878 1.50 -1JS O32 N31 C29 120.051 1.50 -1JS O32 N31 H24 117.829 2.59 -1JS C29 N31 H24 122.120 2.48 -1JS N31 O32 H25 108.051 2.18 +1JS C6 C1 C2 120.069 1.50 +1JS C6 C1 H1 119.966 1.50 +1JS C2 C1 H1 119.966 1.50 +1JS C3 C2 C1 120.377 1.50 +1JS C3 C2 H2 119.757 1.50 +1JS C1 C2 H2 119.867 1.50 +1JS C4 C3 C2 120.207 1.50 +1JS C4 C3 H3 119.917 1.50 +1JS C2 C3 H3 119.876 1.50 +1JS C8 C7 C4 180.000 3.00 +1JS C9 C8 C7 180.000 3.00 +1JS C14 C9 C10 118.597 1.50 +1JS C14 C9 C8 120.701 1.50 +1JS C10 C9 C8 120.701 1.50 +1JS C11 C10 C9 120.682 1.50 +1JS C11 C10 H4 119.614 1.50 +1JS C9 C10 H4 119.703 1.50 +1JS C12 C11 C10 120.512 1.50 +1JS C12 C11 H5 119.837 1.50 +1JS C10 C11 H5 119.651 1.50 +1JS C15 C12 C13 120.492 3.00 +1JS C15 C12 C11 120.492 3.00 +1JS C13 C12 C11 119.016 1.50 +1JS C12 C13 C14 120.512 1.50 +1JS C12 C13 H6 119.837 1.50 +1JS C14 C13 H6 119.651 1.50 +1JS C13 C14 C9 120.682 1.50 +1JS C13 C14 H7 119.614 1.50 +1JS C9 C14 H7 119.703 1.50 +1JS N17 C15 O16 122.301 1.57 +1JS N17 C15 C12 116.715 1.52 +1JS O16 C15 C12 120.984 1.50 +1JS C21 C20 C18 115.708 3.00 +1JS C21 C20 H8 108.907 1.50 +1JS C21 C20 H9 108.907 1.50 +1JS C18 C20 H8 108.732 1.50 +1JS C18 C20 H9 108.732 1.50 +1JS H8 C20 H9 107.655 1.50 +1JS C20 C21 C22 112.194 3.00 +1JS C20 C21 H10 109.355 1.50 +1JS C20 C21 H11 109.355 1.50 +1JS C22 C21 H10 108.933 1.50 +1JS C22 C21 H11 108.933 1.50 +1JS H10 C21 H11 107.827 1.56 +1JS O23 C22 C21 121.605 1.50 +1JS O23 C22 N24 121.672 1.50 +1JS C21 C22 N24 116.724 2.00 +1JS C26 C27 O28 111.691 3.00 +1JS C26 C27 H12 109.518 1.50 +1JS C26 C27 H13 109.518 1.50 +1JS O28 C27 H12 109.258 1.50 +1JS O28 C27 H13 109.258 1.50 +1JS H12 C27 H13 108.018 1.50 +1JS C27 O28 H14 108.921 3.00 +1JS C7 C4 C5 120.618 1.50 +1JS C7 C4 C3 120.618 1.50 +1JS C5 C4 C3 118.763 1.50 +1JS C4 C5 C6 120.207 1.50 +1JS C4 C5 H15 119.917 1.50 +1JS C6 C5 H15 119.876 1.50 +1JS C5 C6 C1 120.377 1.50 +1JS C5 C6 H16 119.757 1.50 +1JS C1 C6 H16 119.867 1.50 +1JS C18 N17 C15 122.020 1.50 +1JS C18 N17 H17 118.161 2.47 +1JS C15 N17 H17 119.819 3.00 +1JS C29 C18 C20 110.355 2.79 +1JS C29 C18 N17 110.703 3.00 +1JS C29 C18 H18 108.054 1.98 +1JS C20 C18 N17 110.629 2.29 +1JS C20 C18 H18 108.286 1.50 +1JS N17 C18 H18 109.005 1.50 +1JS C22 N24 C25 124.354 3.00 +1JS C22 N24 H19 117.506 3.00 +1JS C25 N24 H19 118.140 3.00 +1JS N24 C25 C26 113.584 1.76 +1JS N24 C25 H20 108.989 1.50 +1JS N24 C25 H21 108.989 1.50 +1JS C26 C25 H20 109.054 1.50 +1JS C26 C25 H21 109.054 1.50 +1JS H20 C25 H21 107.932 1.94 +1JS C25 C26 C27 116.441 3.00 +1JS C25 C26 H22 108.742 1.50 +1JS C25 C26 H23 108.742 1.50 +1JS C27 C26 H22 108.967 1.65 +1JS C27 C26 H23 108.967 1.65 +1JS H22 C26 H23 107.742 1.50 +1JS N31 C29 O30 123.728 1.50 +1JS N31 C29 C18 115.232 1.50 +1JS O30 C29 C18 121.040 1.91 +1JS O32 N31 C29 119.607 1.50 +1JS O32 N31 H24 117.948 3.00 +1JS C29 N31 H24 122.445 3.00 +1JS N31 O32 H25 108.689 1.73 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -255,34 +318,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1JS const_45 C6 C1 C2 C3 0.000 10.0 2 -1JS const_21 C2 C1 C6 C5 0.000 10.0 2 -1JS sp2_sp2_11 O16 C15 N17 C18 0.000 5.0 2 -1JS sp3_sp3_1 C18 C20 C21 C22 180.000 10.0 3 -1JS sp3_sp3_10 C29 C18 C20 C21 180.000 10.0 3 -1JS sp2_sp3_10 O23 C22 C21 C20 120.000 10.0 6 -1JS sp2_sp2_7 O23 C22 N24 C25 0.000 5.0 2 -1JS sp3_sp3_37 C26 C27 O28 H14 180.000 10.0 3 -1JS sp3_sp3_28 C25 C26 C27 O28 180.000 10.0 3 -1JS const_31 C7 C4 C5 C6 180.000 10.0 2 -1JS const_25 C4 C5 C6 C1 0.000 10.0 2 -1JS const_37 C1 C2 C3 C4 0.000 10.0 2 -1JS sp2_sp3_15 C15 N17 C18 C29 0.000 10.0 6 -1JS sp2_sp3_3 N31 C29 C18 C20 0.000 10.0 6 -1JS sp2_sp3_22 C22 N24 C25 C26 120.000 10.0 6 -1JS sp3_sp3_19 N24 C25 C26 C27 180.000 10.0 3 -1JS sp2_sp2_3 O30 C29 N31 O32 0.000 5.0 2 -1JS const_34 C2 C3 C4 C7 180.000 10.0 2 -1JS other_tor_4 C8 C7 C4 C5 90.000 10.0 1 -1JS other_tor_3 C4 C7 C8 C9 180.000 10.0 1 -1JS other_tor_1 C7 C8 C9 C14 90.000 10.0 1 -1JS const_sp2_sp2_2 C13 C14 C9 C8 180.000 5.0 2 -1JS const_42 C11 C10 C9 C8 180.000 10.0 2 -1JS const_17 C9 C10 C11 C12 0.000 10.0 2 -1JS const_14 C10 C11 C12 C15 180.000 10.0 2 -1JS sp2_sp2_13 C13 C12 C15 N17 180.000 5.0 2 -1JS const_11 C15 C12 C13 C14 180.000 10.0 2 -1JS const_sp2_sp2_5 C12 C13 C14 C9 0.000 5.0 2 +1JS const_0 C6 C1 C2 C3 0.000 0.0 1 +1JS const_1 C2 C1 C6 C5 0.000 0.0 1 +1JS sp2_sp2_1 O16 C15 N17 C18 0.000 5.0 2 +1JS sp3_sp3_1 C18 C20 C21 C22 180.000 10.0 3 +1JS sp3_sp3_2 C29 C18 C20 C21 180.000 10.0 3 +1JS sp2_sp3_1 O23 C22 C21 C20 120.000 20.0 6 +1JS sp2_sp2_2 O23 C22 N24 C25 0.000 5.0 2 +1JS sp3_sp3_3 C26 C27 O28 H14 180.000 10.0 3 +1JS sp3_sp3_4 C25 C26 C27 O28 180.000 10.0 3 +1JS const_2 C7 C4 C5 C6 180.000 0.0 1 +1JS const_3 C4 C5 C6 C1 0.000 0.0 1 +1JS const_4 C1 C2 C3 C4 0.000 0.0 1 +1JS sp2_sp3_2 C15 N17 C18 C29 0.000 20.0 6 +1JS sp2_sp3_3 N31 C29 C18 C20 0.000 20.0 6 +1JS sp2_sp3_4 C22 N24 C25 C26 120.000 20.0 6 +1JS sp3_sp3_5 N24 C25 C26 C27 180.000 10.0 3 +1JS sp2_sp2_3 O30 C29 N31 O32 0.000 5.0 2 +1JS const_5 C2 C3 C4 C7 180.000 0.0 1 +1JS const_6 C13 C14 C9 C8 180.000 0.0 1 +1JS const_7 C11 C10 C9 C8 180.000 0.0 1 +1JS const_8 C9 C10 C11 C12 0.000 0.0 1 +1JS const_9 C10 C11 C12 C15 180.000 0.0 1 +1JS sp2_sp2_4 C13 C12 C15 N17 180.000 5.0 2 +1JS const_10 C15 C12 C13 C14 180.000 0.0 1 +1JS const_11 C12 C13 C14 C9 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -291,79 +352,100 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1JS chir_1 C18 N17 C29 C20 positive +1JS chir_1 C18 N17 C29 C20 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1JS plan-1 C1 0.020 -1JS plan-1 C2 0.020 -1JS plan-1 C3 0.020 -1JS plan-1 C4 0.020 -1JS plan-1 C5 0.020 -1JS plan-1 C6 0.020 -1JS plan-1 C7 0.020 -1JS plan-1 H1 0.020 -1JS plan-1 H15 0.020 -1JS plan-1 H16 0.020 -1JS plan-1 H2 0.020 -1JS plan-1 H3 0.020 -1JS plan-2 C10 0.020 -1JS plan-2 C11 0.020 -1JS plan-2 C12 0.020 -1JS plan-2 C13 0.020 -1JS plan-2 C14 0.020 -1JS plan-2 C15 0.020 -1JS plan-2 C8 0.020 -1JS plan-2 C9 0.020 -1JS plan-2 H4 0.020 -1JS plan-2 H5 0.020 -1JS plan-2 H6 0.020 -1JS plan-2 H7 0.020 -1JS plan-3 C12 0.020 -1JS plan-3 C15 0.020 -1JS plan-3 N17 0.020 -1JS plan-3 O16 0.020 -1JS plan-4 C21 0.020 -1JS plan-4 C22 0.020 -1JS plan-4 N24 0.020 -1JS plan-4 O23 0.020 -1JS plan-5 C15 0.020 -1JS plan-5 C18 0.020 -1JS plan-5 H17 0.020 -1JS plan-5 N17 0.020 -1JS plan-6 C22 0.020 -1JS plan-6 C25 0.020 -1JS plan-6 H19 0.020 -1JS plan-6 N24 0.020 -1JS plan-7 C18 0.020 -1JS plan-7 C29 0.020 -1JS plan-7 N31 0.020 -1JS plan-7 O30 0.020 -1JS plan-8 C29 0.020 -1JS plan-8 H24 0.020 -1JS plan-8 N31 0.020 -1JS plan-8 O32 0.020 +1JS plan-1 C1 0.020 +1JS plan-1 C2 0.020 +1JS plan-1 C3 0.020 +1JS plan-1 C4 0.020 +1JS plan-1 C5 0.020 +1JS plan-1 C6 0.020 +1JS plan-1 C7 0.020 +1JS plan-1 H1 0.020 +1JS plan-1 H15 0.020 +1JS plan-1 H16 0.020 +1JS plan-1 H2 0.020 +1JS plan-1 H3 0.020 +1JS plan-2 C10 0.020 +1JS plan-2 C11 0.020 +1JS plan-2 C12 0.020 +1JS plan-2 C13 0.020 +1JS plan-2 C14 0.020 +1JS plan-2 C15 0.020 +1JS plan-2 C8 0.020 +1JS plan-2 C9 0.020 +1JS plan-2 H4 0.020 +1JS plan-2 H5 0.020 +1JS plan-2 H6 0.020 +1JS plan-2 H7 0.020 +1JS plan-3 C12 0.020 +1JS plan-3 C15 0.020 +1JS plan-3 N17 0.020 +1JS plan-3 O16 0.020 +1JS plan-4 C21 0.020 +1JS plan-4 C22 0.020 +1JS plan-4 N24 0.020 +1JS plan-4 O23 0.020 +1JS plan-5 C15 0.020 +1JS plan-5 C18 0.020 +1JS plan-5 H17 0.020 +1JS plan-5 N17 0.020 +1JS plan-6 C22 0.020 +1JS plan-6 C25 0.020 +1JS plan-6 H19 0.020 +1JS plan-6 N24 0.020 +1JS plan-7 C18 0.020 +1JS plan-7 C29 0.020 +1JS plan-7 N31 0.020 +1JS plan-7 O30 0.020 +1JS plan-8 C29 0.020 +1JS plan-8 H24 0.020 +1JS plan-8 N31 0.020 +1JS plan-8 O32 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1JS ring-1 C1 YES +1JS ring-1 C2 YES +1JS ring-1 C3 YES +1JS ring-1 C4 YES +1JS ring-1 C5 YES +1JS ring-1 C6 YES +1JS ring-2 C9 YES +1JS ring-2 C10 YES +1JS ring-2 C11 YES +1JS ring-2 C12 YES +1JS ring-2 C13 YES +1JS ring-2 C14 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1JS SMILES ACDLabs 12.01 O=C(NC(C(=O)NO)CCC(=O)NCCCO)c2ccc(C#Cc1ccccc1)cc2 -1JS InChI InChI 1.03 InChI=1S/C23H25N3O5/c27-16-4-15-24-21(28)14-13-20(23(30)26-31)25-22(29)19-11-9-18(10-12-19)8-7-17-5-2-1-3-6-17/h1-3,5-6,9-12,20,27,31H,4,13-16H2,(H,24,28)(H,25,29)(H,26,30)/t20-/m0/s1 -1JS InChIKey InChI 1.03 CNHUGIBXGNVURP-FQEVSTJZSA-N -1JS SMILES_CANONICAL CACTVS 3.370 OCCCNC(=O)CC[C@H](NC(=O)c1ccc(cc1)C#Cc2ccccc2)C(=O)NO -1JS SMILES CACTVS 3.370 OCCCNC(=O)CC[CH](NC(=O)c1ccc(cc1)C#Cc2ccccc2)C(=O)NO -1JS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1ccc(cc1)C#Cc2ccc(cc2)C(=O)N[C@@H](CCC(=O)NCCCO)C(=O)NO -1JS SMILES "OpenEye OEToolkits" 1.7.6 c1ccc(cc1)C#Cc2ccc(cc2)C(=O)NC(CCC(=O)NCCCO)C(=O)NO +1JS SMILES ACDLabs 12.01 "O=C(NC(C(=O)NO)CCC(=O)NCCCO)c2ccc(C#Cc1ccccc1)cc2" +1JS InChI InChI 1.03 "InChI=1S/C23H25N3O5/c27-16-4-15-24-21(28)14-13-20(23(30)26-31)25-22(29)19-11-9-18(10-12-19)8-7-17-5-2-1-3-6-17/h1-3,5-6,9-12,20,27,31H,4,13-16H2,(H,24,28)(H,25,29)(H,26,30)/t20-/m0/s1" +1JS InChIKey InChI 1.03 CNHUGIBXGNVURP-FQEVSTJZSA-N +1JS SMILES_CANONICAL CACTVS 3.370 "OCCCNC(=O)CC[C@H](NC(=O)c1ccc(cc1)C#Cc2ccccc2)C(=O)NO" +1JS SMILES CACTVS 3.370 "OCCCNC(=O)CC[CH](NC(=O)c1ccc(cc1)C#Cc2ccccc2)C(=O)NO" +1JS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C#Cc2ccc(cc2)C(=O)N[C@@H](CCC(=O)NCCCO)C(=O)NO" +1JS SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C#Cc2ccc(cc2)C(=O)NC(CCC(=O)NCCCO)C(=O)NO" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1JS acedrg 243 "dictionary generator" -1JS acedrg_database 11 "data source" -1JS rdkit 2017.03.2 "Chemoinformatics tool" -1JS refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1JS acedrg 326 "dictionary generator" +1JS acedrg_database 12 "data source" +1JS rdkit 2023.03.3 "Chemoinformatics tool" +1JS servalcat 0.4.120 'optimization tool' diff --git a/1/1JY.cif b/1/1JY.cif index 6547b603a..ccf4096f3 100644 --- a/1/1JY.cif +++ b/1/1JY.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,186 +7,270 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1JY 1JY "N-(4-{[(6S)-2-(hydroxymethyl)-4-oxo-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}benzoyl)-L-gamma-glutamyl-D-glutamic acid" NON-POLYMER 77 47 . -# +1JY 1JY "N-(4-{[(6S)-2-(hydroxymethyl)-4-oxo-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}benzoyl)-L-gamma-glutamyl-D-glutamic acid" NON-POLYMER 77 47 . + data_comp_1JY -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1JY OAF O O 0 16.188 25.144 -56.964 -1JY CBI C CR6 0 16.963 26.106 -56.863 -1JY NBA N NRD6 0 16.421 27.318 -56.475 -1JY CBL C CR6 0 17.193 28.360 -56.353 -1JY CAT C CH2 0 16.564 29.659 -55.929 -1JY OAH O OH1 0 16.085 30.400 -57.038 -1JY NBB N NR6 0 18.534 28.317 -56.595 -1JY CBM C CR66 0 19.159 27.144 -56.989 -1JY CBR C CR66 0 18.374 25.982 -57.137 -1JY CAO C CR16 0 19.007 24.747 -57.547 -1JY CAN C CR16 0 20.539 27.081 -57.242 -1JY CBK C CR56 0 21.121 25.881 -57.635 -1JY CBN C CR56 0 20.353 24.726 -57.784 -1JY CAV C CH2 0 22.565 25.591 -57.954 -1JY CAM C CH2 0 22.648 24.059 -57.934 -1JY CBO C CH1 0 21.218 23.559 -58.217 -1JY NBU N N 0 21.029 23.110 -59.600 -1JY CAU C CH2 0 21.608 21.798 -59.940 -1JY CAL C CSP 0 20.710 20.697 -59.575 -1JY CAA C CSP 0 19.933 19.852 -59.308 -1JY CBQ C CR6 0 20.308 23.830 -60.621 -1JY CAS C CR16 0 19.142 23.279 -61.165 -1JY CAQ C CR16 0 18.449 23.957 -62.151 -1JY CAR C CR16 0 20.764 25.066 -61.095 -1JY CAP C CR16 0 20.057 25.735 -62.077 -1JY CBP C CR6 0 18.890 25.196 -62.615 -1JY CBJ C C 0 18.151 25.946 -63.690 -1JY OAG O O 0 18.778 26.524 -64.579 -1JY NBD N NH1 0 16.809 25.940 -63.637 -1JY CBT C CH1 0 15.963 26.561 -64.653 -1JY CBG C C 0 14.511 26.695 -64.158 -1JY OAD O OC -1 14.047 25.757 -63.478 -1JY OAK O O 0 13.895 27.734 -64.470 -1JY CAZ C CH2 0 16.016 25.800 -65.986 -1JY CAX C CH2 0 15.604 24.335 -65.888 -1JY CBH C C 0 16.079 23.531 -67.081 -1JY OAE O O 0 17.035 22.762 -66.994 -1JY N N NH1 0 15.420 23.728 -68.228 -1JY CA C CH1 0 15.760 23.114 -69.504 -1JY C C C 0 14.563 23.149 -70.473 -1JY O O O 0 14.395 22.154 -71.207 -1JY OXT O OC -1 13.843 24.168 -70.461 -1JY CB C CH2 0 17.009 23.736 -70.144 -1JY CG C CH2 0 16.869 25.217 -70.469 -1JY CD C C 0 18.186 25.935 -70.709 -1JY OE1 O O 0 18.871 25.596 -71.695 -1JY OE2 O OC -1 18.524 26.830 -69.910 -1JY H1 H H 0 17.226 30.198 -55.446 -1JY H2 H H 0 15.817 29.476 -55.321 -1JY H3 H H 0 15.923 31.194 -56.784 -1JY H4 H H 0 19.025 29.051 -56.501 -1JY H5 H H 0 18.485 23.949 -57.651 -1JY H6 H H 0 21.064 27.858 -57.143 -1JY H7 H H 0 23.162 25.988 -57.277 -1JY H8 H H 0 22.813 25.951 -58.837 -1JY H9 H H 0 22.953 23.747 -57.068 -1JY H10 H H 0 23.264 23.744 -58.613 -1JY H11 H H 0 21.027 22.789 -57.619 -1JY H12 H H 0 22.466 21.684 -59.468 -1JY H13 H H 0 21.789 21.760 -60.909 -1JY H14 H H 0 19.354 19.120 -59.113 -1JY H15 H H 0 18.828 22.446 -60.858 -1JY H16 H H 0 17.663 23.579 -62.504 -1JY H17 H H 0 21.546 25.446 -60.738 -1JY H18 H H 0 20.371 26.568 -62.384 -1JY H19 H H 0 16.408 25.563 -62.959 -1JY H20 H H 0 16.312 27.475 -64.815 -1JY H22 H H 0 16.928 25.854 -66.341 -1JY H23 H H 0 15.424 26.253 -66.623 -1JY H24 H H 0 14.626 24.276 -65.832 -1JY H25 H H 0 15.976 23.940 -65.072 -1JY H26 H H 0 14.733 24.272 -68.220 -1JY H27 H H 0 15.966 22.161 -69.327 -1JY H29 H H 0 17.211 23.249 -70.970 -1JY H30 H H 0 17.765 23.616 -69.532 -1JY H31 H H 0 16.404 25.666 -69.732 -1JY H32 H H 0 16.314 25.316 -71.272 +1JY OAF OAF O O 0 3.839 -4.041 -1.421 +1JY CBI CBI C CR6 0 4.620 -4.426 -0.564 +1JY NBA NBA N N20 0 5.440 -5.503 -0.815 +1JY CBL CBL C CR6 0 6.303 -5.931 0.125 +1JY CAT CAT C CH2 0 7.169 -7.109 -0.208 +1JY OAH OAH O OH1 0 6.549 -8.337 0.144 +1JY NBB NBB N NH1 0 6.416 -5.345 1.344 +1JY CBM CBM C CR66 0 5.636 -4.261 1.684 +1JY CBR CBR C CR66 0 4.716 -3.765 0.748 +1JY CAO CAO C CR16 0 3.912 -2.650 1.091 +1JY CAN CAN C CR16 0 5.748 -3.650 2.941 +1JY CBK CBK C CR56 0 4.965 -2.575 3.254 +1JY CBN CBN C CR56 0 4.040 -2.078 2.334 +1JY CAV CAV C CH2 0 4.924 -1.778 4.533 +1JY CAM CAM C CH2 0 4.102 -0.536 4.167 +1JY CBO CBO C CH1 0 3.291 -0.885 2.893 +1JY NBU NBU N NH0 0 1.790 -1.000 3.103 +1JY CAU CAU C CH2 0 1.295 -2.279 3.739 +1JY CAL CAL C CSP 0 0.935 -3.324 2.775 +1JY CAA CAA C CSP 0 0.645 -4.161 2.002 +1JY CBQ CBQ C CR6 0 0.814 0.055 2.625 +1JY CAS CAS C CR16 0 -0.539 -0.249 2.355 +1JY CAQ CAQ C CR16 0 -1.425 0.721 1.936 +1JY CAR CAR C CR16 0 1.184 1.413 2.502 +1JY CAP CAP C CR16 0 0.282 2.369 2.082 +1JY CBP CBP C CR6 0 -1.042 2.052 1.786 +1JY CBJ CBJ C C 0 -1.968 3.167 1.339 +1JY OAG OAG O O 0 -1.504 4.271 1.028 +1JY NBD NBD N NH1 0 -3.293 2.904 1.213 +1JY CBT CBT C CH1 0 -4.293 3.757 0.541 +1JY CBG CBG C C 0 -5.729 3.460 1.017 +1JY OAD OAD O OC -1 -6.501 4.441 1.112 +1JY OAK OAK O O 0 -6.035 2.272 1.278 +1JY CAZ CAZ C CH2 0 -4.173 3.676 -0.994 +1JY CAX CAX C CH2 0 -4.296 2.292 -1.643 +1JY CBH CBH C C 0 -3.918 2.309 -3.108 +1JY OAE OAE O O 0 -2.764 2.020 -3.458 +1JY N N N NH1 0 -4.884 2.645 -3.992 +1JY CA CA C CH1 0 -4.778 2.737 -5.442 +1JY C C C C 0 -5.445 1.512 -6.093 +1JY O O O O 0 -4.789 0.917 -6.980 +1JY OXT OXT O OC -1 -6.593 1.187 -5.705 +1JY CB CB C CH2 0 -5.355 4.045 -6.019 +1JY CG CG C CH2 0 -4.471 5.278 -5.838 +1JY CD CD C C 0 -4.500 5.903 -4.453 +1JY OE1 OE1 O O 0 -5.487 6.602 -4.140 +1JY OE2 OE2 O OC -1 -3.534 5.694 -3.689 +1JY H1 H1 H H 0 7.360 -7.110 -1.171 +1JY H2 H2 H H 0 8.021 -7.031 0.273 +1JY H3 H3 H H 0 7.070 -8.977 -0.061 +1JY H4 H4 H H 0 6.966 -5.642 1.903 +1JY H5 H5 H H 0 3.284 -2.303 0.473 +1JY H6 H6 H H 0 6.364 -3.977 3.576 +1JY H7 H7 H H 0 4.497 -2.288 5.249 +1JY H8 H8 H H 0 5.825 -1.534 4.821 +1JY H9 H9 H H 0 3.499 -0.305 4.905 +1JY H10 H10 H H 0 4.699 0.223 3.997 +1JY H11 H11 H H 0 3.439 -0.160 2.242 +1JY H12 H12 H H 0 0.512 -2.080 4.302 +1JY H13 H13 H H 0 1.975 -2.637 4.354 +1JY H14 H14 H H 0 0.410 -4.840 1.376 +1JY H15 H15 H H 0 -0.845 -1.134 2.423 +1JY H16 H16 H H 0 -2.308 0.464 1.743 +1JY H17 H17 H H 0 2.066 1.677 2.685 +1JY H18 H18 H H 0 0.578 3.258 1.998 +1JY H19 H19 H H 0 -3.637 2.197 1.588 +1JY H20 H20 H H 0 -4.088 4.700 0.783 +1JY H22 H22 H H 0 -4.866 4.258 -1.381 +1JY H23 H23 H H 0 -3.302 4.058 -1.248 +1JY H24 H24 H H 0 -3.713 1.655 -1.177 +1JY H25 H25 H H 0 -5.219 1.971 -1.554 +1JY H26 H26 H H 0 -5.685 2.820 -3.682 +1JY H27 H27 H H 0 -3.813 2.714 -5.687 +1JY H29 H29 H H 0 -5.516 3.923 -6.983 +1JY H30 H30 H H 0 -6.225 4.219 -5.592 +1JY H31 H31 H H 0 -4.751 5.960 -6.484 +1JY H32 H32 H H 0 -3.541 5.046 -6.054 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1JY OAF O(C[6a]C[6a,6a]N[6a]) +1JY CBI C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(O){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +1JY NBA N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C){1|H<1>,2|C<3>} +1JY CBL C[6a](N[6a]C[6a,6a]H)(N[6a]C[6a])(CHHO){1|O<1>,2|C<3>} +1JY CAT C(C[6a]N[6a]2)(OH)(H)2 +1JY OAH O(CC[6a]HH)(H) +1JY NBB N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]C)(H){1|H<1>,3|C<3>} +1JY CBM C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[5,6a]H)(N[6a]C[6a]H){1|C<3>,1|H<1>,1|N<2>,1|O<1>,2|C<4>} +1JY CBR C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[5,6a]H)(C[6a]N[6a]O){1|C<4>,2|C<3>,2|H<1>} +1JY CAO C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[5])(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>,2|C<4>,2|N<3>} +1JY CAN C[6a](C[6a,6a]C[6a,6a]N[6a])(C[5,6a]C[5,6a]C[5])(H){2|C<4>,3|C<3>,3|H<1>} +1JY CBK C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]H)(C[5]C[5]HH){1|C<3>,2|N<3>,4|H<1>} +1JY CBN C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]H)(C[5]C[5]HN){2|C<3>,5|H<1>} +1JY CAV C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(H)2{1|N<3>,2|C<3>,2|H<1>} +1JY CAM C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(H)2{2|C<3>} +1JY CBO C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NC[6a]C)(H){2|C<3>,3|H<1>} +1JY NBU N(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(CCHH) +1JY CAU C(NC[6a]C[5])(CC)(H)2 +1JY CAL C(CHHN)(CH) +1JY CAA C(CC)(H) +1JY CBQ C[6a](C[6a]C[6a]H)2(NC[5]C){1|C<3>,2|H<1>} +1JY CAS C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +1JY CAQ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +1JY CAR C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +1JY CAP C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +1JY CBP C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +1JY CBJ C(C[6a]C[6a]2)(NCH)(O) +1JY OAG O(CC[6a]N) +1JY NBD N(CC[6a]O)(CCCH)(H) +1JY CBT C(CCHH)(COO)(NCH)(H) +1JY CBG C(CCHN)(O)2 +1JY OAD O(CCO) +1JY OAK O(CCO) +1JY CAZ C(CCHH)(CCHN)(H)2 +1JY CAX C(CCHH)(CNO)(H)2 +1JY CBH C(CCHH)(NCH)(O) +1JY OAE O(CCN) +1JY N N(CCCH)(CCO)(H) +1JY CA C(CCHH)(COO)(NCH)(H) +1JY C C(CCHN)(O)2 +1JY O O(CCO) +1JY OXT O(CCO) +1JY CB C(CCHH)(CCHN)(H)2 +1JY CG C(CCHH)(COO)(H)2 +1JY CD C(CCHH)(O)2 +1JY OE1 O(CCO) +1JY OE2 O(CCO) +1JY H1 H(CC[6a]HO) +1JY H2 H(CC[6a]HO) +1JY H3 H(OC) +1JY H4 H(N[6a]C[6a,6a]C[6a]) +1JY H5 H(C[6a]C[6a,6a]C[5,6a]) +1JY H6 H(C[6a]C[6a,6a]C[5,6a]) +1JY H7 H(C[5]C[5,6a]C[5]H) +1JY H8 H(C[5]C[5,6a]C[5]H) +1JY H9 H(C[5]C[5]2H) +1JY H10 H(C[5]C[5]2H) +1JY H11 H(C[5]C[5,6a]C[5]N) +1JY H12 H(CCHN) +1JY H13 H(CCHN) +1JY H14 H(CC) +1JY H15 H(C[6a]C[6a]2) +1JY H16 H(C[6a]C[6a]2) +1JY H17 H(C[6a]C[6a]2) +1JY H18 H(C[6a]C[6a]2) +1JY H19 H(NCC) +1JY H20 H(CCCN) +1JY H22 H(CCCH) +1JY H23 H(CCCH) +1JY H24 H(CCCH) +1JY H25 H(CCCH) +1JY H26 H(NCC) +1JY H27 H(CCCN) +1JY H29 H(CCCH) +1JY H30 H(CCCH) +1JY H31 H(CCCH) +1JY H32 H(CCCH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1JY C O DOUBLE n 1.247 0.0187 1.247 0.0187 -1JY C OXT SINGLE n 1.247 0.0187 1.247 0.0187 -1JY CA C SINGLE n 1.539 0.0100 1.539 0.0100 -1JY CD OE1 DOUBLE n 1.247 0.0187 1.247 0.0187 -1JY CB CG SINGLE n 1.518 0.0153 1.518 0.0153 -1JY CG CD SINGLE n 1.519 0.0109 1.519 0.0109 -1JY CA CB SINGLE n 1.533 0.0100 1.533 0.0100 -1JY CD OE2 SINGLE n 1.247 0.0187 1.247 0.0187 -1JY N CA SINGLE n 1.453 0.0100 1.453 0.0100 -1JY CBH N SINGLE n 1.334 0.0100 1.334 0.0100 -1JY CBH OAE DOUBLE n 1.229 0.0102 1.229 0.0102 -1JY CAX CBH SINGLE n 1.514 0.0100 1.514 0.0100 -1JY CAZ CAX SINGLE n 1.522 0.0131 1.522 0.0131 -1JY CBT CAZ SINGLE n 1.533 0.0100 1.533 0.0100 -1JY CBG OAK DOUBLE n 1.247 0.0187 1.247 0.0187 -1JY CBT CBG SINGLE n 1.539 0.0100 1.539 0.0100 -1JY CBG OAD SINGLE n 1.247 0.0187 1.247 0.0187 -1JY NBD CBT SINGLE n 1.456 0.0100 1.456 0.0100 -1JY CBJ NBD SINGLE n 1.337 0.0101 1.337 0.0101 -1JY CBJ OAG DOUBLE n 1.230 0.0114 1.230 0.0114 -1JY CBP CBJ SINGLE n 1.502 0.0100 1.502 0.0100 -1JY CAQ CBP SINGLE y 1.390 0.0100 1.390 0.0100 -1JY CAP CBP DOUBLE y 1.390 0.0100 1.390 0.0100 -1JY CAS CAQ DOUBLE y 1.379 0.0100 1.379 0.0100 -1JY CAR CAP SINGLE y 1.379 0.0100 1.379 0.0100 -1JY CBQ CAS SINGLE y 1.395 0.0124 1.395 0.0124 -1JY CBQ CAR DOUBLE y 1.395 0.0124 1.395 0.0124 -1JY NBU CBQ SINGLE n 1.431 0.0200 1.431 0.0200 -1JY NBU CAU SINGLE n 1.465 0.0200 1.465 0.0200 -1JY CBO NBU SINGLE n 1.455 0.0148 1.455 0.0148 -1JY CAM CBO SINGLE n 1.538 0.0148 1.538 0.0148 -1JY CAV CAM SINGLE n 1.536 0.0118 1.536 0.0118 -1JY CAU CAL SINGLE n 1.467 0.0100 1.467 0.0100 -1JY CBN CBO SINGLE n 1.513 0.0100 1.513 0.0100 -1JY CBK CAV SINGLE n 1.508 0.0100 1.508 0.0100 -1JY CAL CAA TRIPLE n 1.178 0.0107 1.178 0.0107 -1JY CBK CBN DOUBLE y 1.389 0.0100 1.389 0.0100 -1JY CAO CBN SINGLE y 1.363 0.0100 1.363 0.0100 -1JY CAN CBK SINGLE y 1.385 0.0103 1.385 0.0103 -1JY CBR CAO DOUBLE y 1.434 0.0200 1.434 0.0200 -1JY CBM CAN DOUBLE y 1.402 0.0100 1.402 0.0100 -1JY CBM CBR SINGLE y 1.409 0.0100 1.409 0.0100 -1JY CBI CBR SINGLE y 1.439 0.0200 1.439 0.0200 -1JY OAF CBI DOUBLE n 1.239 0.0136 1.239 0.0136 -1JY NBB CBM SINGLE y 1.383 0.0100 1.383 0.0100 -1JY CBI NBA SINGLE y 1.368 0.0200 1.368 0.0200 -1JY CAT OAH SINGLE n 1.417 0.0163 1.417 0.0163 -1JY CBL NBB SINGLE y 1.356 0.0100 1.356 0.0100 -1JY NBA CBL DOUBLE y 1.295 0.0100 1.295 0.0100 -1JY CBL CAT SINGLE n 1.504 0.0100 1.504 0.0100 -1JY CAT H1 SINGLE n 1.089 0.0100 0.980 0.0156 -1JY CAT H2 SINGLE n 1.089 0.0100 0.980 0.0156 -1JY OAH H3 SINGLE n 0.970 0.0120 0.849 0.0200 -1JY NBB H4 SINGLE n 1.016 0.0100 0.888 0.0200 -1JY CAO H5 SINGLE n 1.082 0.0130 0.959 0.0200 -1JY CAN H6 SINGLE n 1.082 0.0130 0.943 0.0169 -1JY CAV H7 SINGLE n 1.089 0.0100 0.986 0.0200 -1JY CAV H8 SINGLE n 1.089 0.0100 0.986 0.0200 -1JY CAM H9 SINGLE n 1.089 0.0100 0.970 0.0100 -1JY CAM H10 SINGLE n 1.089 0.0100 0.970 0.0100 -1JY CBO H11 SINGLE n 1.089 0.0100 0.994 0.0200 -1JY CAU H12 SINGLE n 1.089 0.0100 0.986 0.0100 -1JY CAU H13 SINGLE n 1.089 0.0100 0.986 0.0100 -1JY CAA H14 SINGLE n 1.048 0.0100 0.950 0.0200 -1JY CAS H15 SINGLE n 1.082 0.0130 0.942 0.0198 -1JY CAQ H16 SINGLE n 1.082 0.0130 0.941 0.0168 -1JY CAR H17 SINGLE n 1.082 0.0130 0.942 0.0198 -1JY CAP H18 SINGLE n 1.082 0.0130 0.941 0.0168 -1JY NBD H19 SINGLE n 1.016 0.0100 0.872 0.0200 -1JY CBT H20 SINGLE n 1.089 0.0100 0.991 0.0200 -1JY CAZ H22 SINGLE n 1.089 0.0100 0.980 0.0178 -1JY CAZ H23 SINGLE n 1.089 0.0100 0.980 0.0178 -1JY CAX H24 SINGLE n 1.089 0.0100 0.981 0.0185 -1JY CAX H25 SINGLE n 1.089 0.0100 0.981 0.0185 -1JY N H26 SINGLE n 1.016 0.0100 0.873 0.0200 -1JY CA H27 SINGLE n 1.089 0.0100 0.991 0.0200 -1JY CB H29 SINGLE n 1.089 0.0100 0.980 0.0178 -1JY CB H30 SINGLE n 1.089 0.0100 0.980 0.0178 -1JY CG H31 SINGLE n 1.089 0.0100 0.981 0.0185 -1JY CG H32 SINGLE n 1.089 0.0100 0.981 0.0185 +1JY C O DOUBLE n 1.252 0.0173 1.252 0.0173 +1JY C OXT SINGLE n 1.252 0.0173 1.252 0.0173 +1JY CA C SINGLE n 1.538 0.0100 1.538 0.0100 +1JY CD OE1 DOUBLE n 1.249 0.0161 1.249 0.0161 +1JY CB CG SINGLE n 1.518 0.0162 1.518 0.0162 +1JY CG CD SINGLE n 1.518 0.0135 1.518 0.0135 +1JY CA CB SINGLE n 1.535 0.0104 1.535 0.0104 +1JY CD OE2 SINGLE n 1.249 0.0161 1.249 0.0161 +1JY N CA SINGLE n 1.451 0.0100 1.451 0.0100 +1JY CBH N SINGLE n 1.343 0.0101 1.343 0.0101 +1JY CBH OAE DOUBLE n 1.234 0.0183 1.234 0.0183 +1JY CAX CBH SINGLE n 1.510 0.0100 1.510 0.0100 +1JY CAZ CAX SINGLE n 1.527 0.0139 1.527 0.0139 +1JY CBT CAZ SINGLE n 1.535 0.0104 1.535 0.0104 +1JY CBG OAK DOUBLE n 1.252 0.0173 1.252 0.0173 +1JY CBT CBG SINGLE n 1.538 0.0100 1.538 0.0100 +1JY CBG OAD SINGLE n 1.252 0.0173 1.252 0.0173 +1JY NBD CBT SINGLE n 1.447 0.0198 1.447 0.0198 +1JY CBJ NBD SINGLE n 1.336 0.0139 1.336 0.0139 +1JY CBJ OAG DOUBLE n 1.230 0.0143 1.230 0.0143 +1JY CBP CBJ SINGLE n 1.501 0.0108 1.501 0.0108 +1JY CAQ CBP SINGLE y 1.391 0.0100 1.391 0.0100 +1JY CAP CBP DOUBLE y 1.391 0.0100 1.391 0.0100 +1JY CAS CAQ DOUBLE y 1.379 0.0100 1.379 0.0100 +1JY CAR CAP SINGLE y 1.379 0.0100 1.379 0.0100 +1JY CBQ CAS SINGLE y 1.398 0.0149 1.398 0.0149 +1JY CBQ CAR DOUBLE y 1.398 0.0149 1.398 0.0149 +1JY NBU CBQ SINGLE n 1.440 0.0200 1.440 0.0200 +1JY NBU CAU SINGLE n 1.468 0.0191 1.468 0.0191 +1JY CBO NBU SINGLE n 1.459 0.0200 1.459 0.0200 +1JY CAM CBO SINGLE n 1.546 0.0109 1.546 0.0109 +1JY CAV CAM SINGLE n 1.535 0.0168 1.535 0.0168 +1JY CAU CAL SINGLE n 1.463 0.0200 1.463 0.0200 +1JY CBN CBO SINGLE n 1.513 0.0100 1.513 0.0100 +1JY CBK CAV SINGLE n 1.507 0.0100 1.507 0.0100 +1JY CAL CAA TRIPLE n 1.176 0.0105 1.176 0.0105 +1JY CBK CBN DOUBLE y 1.394 0.0100 1.394 0.0100 +1JY CAO CBN SINGLE y 1.374 0.0160 1.374 0.0160 +1JY CAN CBK SINGLE y 1.365 0.0100 1.365 0.0100 +1JY CBR CAO DOUBLE y 1.418 0.0200 1.418 0.0200 +1JY CBM CAN DOUBLE y 1.402 0.0107 1.402 0.0107 +1JY CBM CBR SINGLE y 1.409 0.0163 1.409 0.0163 +1JY CBI CBR SINGLE y 1.472 0.0100 1.472 0.0100 +1JY OAF CBI DOUBLE n 1.222 0.0100 1.222 0.0100 +1JY NBB CBM SINGLE y 1.379 0.0100 1.379 0.0100 +1JY CBI NBA SINGLE y 1.374 0.0124 1.374 0.0124 +1JY CAT OAH SINGLE n 1.420 0.0194 1.420 0.0194 +1JY CBL NBB SINGLE y 1.357 0.0100 1.357 0.0100 +1JY NBA CBL DOUBLE y 1.343 0.0123 1.343 0.0123 +1JY CBL CAT SINGLE n 1.499 0.0195 1.499 0.0195 +1JY CAT H1 SINGLE n 1.092 0.0100 0.981 0.0176 +1JY CAT H2 SINGLE n 1.092 0.0100 0.981 0.0176 +1JY OAH H3 SINGLE n 0.972 0.0180 0.850 0.0200 +1JY NBB H4 SINGLE n 1.013 0.0120 0.839 0.0200 +1JY CAO H5 SINGLE n 1.085 0.0150 0.947 0.0200 +1JY CAN H6 SINGLE n 1.085 0.0150 0.943 0.0200 +1JY CAV H7 SINGLE n 1.092 0.0100 0.977 0.0200 +1JY CAV H8 SINGLE n 1.092 0.0100 0.977 0.0200 +1JY CAM H9 SINGLE n 1.092 0.0100 0.981 0.0139 +1JY CAM H10 SINGLE n 1.092 0.0100 0.981 0.0139 +1JY CBO H11 SINGLE n 1.092 0.0100 0.988 0.0164 +1JY CAU H12 SINGLE n 1.092 0.0100 0.984 0.0108 +1JY CAU H13 SINGLE n 1.092 0.0100 0.984 0.0108 +1JY CAA H14 SINGLE n 1.044 0.0220 0.953 0.0200 +1JY CAS H15 SINGLE n 1.085 0.0150 0.942 0.0189 +1JY CAQ H16 SINGLE n 1.085 0.0150 0.942 0.0169 +1JY CAR H17 SINGLE n 1.085 0.0150 0.942 0.0189 +1JY CAP H18 SINGLE n 1.085 0.0150 0.942 0.0169 +1JY NBD H19 SINGLE n 1.013 0.0120 0.876 0.0200 +1JY CBT H20 SINGLE n 1.092 0.0100 0.995 0.0153 +1JY CAZ H22 SINGLE n 1.092 0.0100 0.984 0.0168 +1JY CAZ H23 SINGLE n 1.092 0.0100 0.984 0.0168 +1JY CAX H24 SINGLE n 1.092 0.0100 0.981 0.0172 +1JY CAX H25 SINGLE n 1.092 0.0100 0.981 0.0172 +1JY N H26 SINGLE n 1.013 0.0120 0.872 0.0200 +1JY CA H27 SINGLE n 1.092 0.0100 0.995 0.0153 +1JY CB H29 SINGLE n 1.092 0.0100 0.984 0.0168 +1JY CB H30 SINGLE n 1.092 0.0100 0.984 0.0168 +1JY CG H31 SINGLE n 1.092 0.0100 0.981 0.0172 +1JY CG H32 SINGLE n 1.092 0.0100 0.981 0.0172 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -195,145 +278,146 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1JY CBR CBI OAF 121.216 1.50 -1JY CBR CBI NBA 121.865 1.76 -1JY OAF CBI NBA 116.919 1.50 -1JY CBI NBA CBL 118.372 1.50 -1JY NBB CBL NBA 121.313 1.50 -1JY NBB CBL CAT 120.278 2.34 -1JY NBA CBL CAT 118.409 1.50 -1JY OAH CAT CBL 112.127 2.83 -1JY OAH CAT H1 109.104 1.50 -1JY OAH CAT H2 109.104 1.50 -1JY CBL CAT H1 109.365 1.50 -1JY CBL CAT H2 109.365 1.50 -1JY H1 CAT H2 108.289 1.50 -1JY CAT OAH H3 108.632 3.00 -1JY CBM NBB CBL 120.244 2.19 -1JY CBM NBB H4 119.326 1.72 -1JY CBL NBB H4 120.430 1.50 -1JY CAN CBM CBR 119.607 1.50 -1JY CAN CBM NBB 121.412 1.50 -1JY CBR CBM NBB 118.981 1.50 -1JY CAO CBR CBM 119.607 1.50 -1JY CAO CBR CBI 121.169 2.05 -1JY CBM CBR CBI 119.224 1.62 -1JY CBN CAO CBR 119.577 1.50 -1JY CBN CAO H5 120.288 1.50 -1JY CBR CAO H5 120.135 1.50 -1JY CBK CAN CBM 119.797 1.55 -1JY CBK CAN H6 120.645 1.50 -1JY CBM CAN H6 119.559 1.50 -1JY CAV CBK CBN 109.538 1.50 -1JY CAV CBK CAN 129.756 1.71 -1JY CBN CBK CAN 120.706 1.50 -1JY CBO CBN CBK 109.930 1.50 -1JY CBO CBN CAO 129.364 1.50 -1JY CBK CBN CAO 120.706 1.50 -1JY CAM CAV CBK 103.522 1.50 -1JY CAM CAV H7 111.351 1.50 -1JY CAM CAV H8 111.351 1.50 -1JY CBK CAV H7 111.158 1.50 -1JY CBK CAV H8 111.158 1.50 -1JY H7 CAV H8 108.635 1.50 -1JY CBO CAM CAV 104.443 2.26 -1JY CBO CAM H9 110.802 1.50 -1JY CBO CAM H10 110.802 1.50 -1JY CAV CAM H9 110.662 1.50 -1JY CAV CAM H10 110.662 1.50 -1JY H9 CAM H10 108.877 1.50 -1JY NBU CBO CAM 112.360 2.19 -1JY NBU CBO CBN 114.441 1.50 -1JY NBU CBO H11 108.828 1.83 -1JY CAM CBO CBN 102.338 1.56 -1JY CAM CBO H11 109.315 1.50 -1JY CBN CBO H11 109.261 1.73 -1JY CBQ NBU CAU 120.365 2.30 -1JY CBQ NBU CBO 122.672 2.76 -1JY CAU NBU CBO 116.963 2.13 -1JY NBU CAU CAL 111.532 1.60 -1JY NBU CAU H12 109.172 1.50 -1JY NBU CAU H13 109.172 1.50 -1JY CAL CAU H12 109.127 1.50 -1JY CAL CAU H13 109.127 1.50 -1JY H12 CAU H13 107.890 1.50 -1JY CAU CAL CAA 178.300 1.50 -1JY CAL CAA H14 179.517 1.50 -1JY CAS CBQ CAR 119.525 1.50 -1JY CAS CBQ NBU 120.238 2.27 -1JY CAR CBQ NBU 120.238 2.27 -1JY CAQ CAS CBQ 120.003 1.50 -1JY CAQ CAS H15 120.069 1.50 -1JY CBQ CAS H15 119.928 1.50 -1JY CBP CAQ CAS 120.764 1.50 -1JY CBP CAQ H16 119.834 1.50 -1JY CAS CAQ H16 119.403 1.50 -1JY CAP CAR CBQ 120.003 1.50 -1JY CAP CAR H17 120.069 1.50 -1JY CBQ CAR H17 119.928 1.50 -1JY CBP CAP CAR 120.764 1.50 -1JY CBP CAP H18 119.834 1.50 -1JY CAR CAP H18 119.403 1.50 -1JY CBJ CBP CAQ 120.529 2.80 -1JY CBJ CBP CAP 120.529 2.80 -1JY CAQ CBP CAP 118.943 1.50 -1JY NBD CBJ OAG 122.394 1.50 -1JY NBD CBJ CBP 116.740 1.50 -1JY OAG CBJ CBP 120.865 1.50 -1JY CBT NBD CBJ 122.253 1.50 -1JY CBT NBD H19 118.320 2.24 -1JY CBJ NBD H19 119.427 1.94 -1JY CAZ CBT CBG 111.638 2.31 -1JY CAZ CBT NBD 110.984 1.61 -1JY CAZ CBT H20 108.155 1.50 -1JY CBG CBT NBD 110.522 1.86 -1JY CBG CBT H20 108.327 1.50 -1JY NBD CBT H20 107.930 1.50 -1JY OAK CBG CBT 117.249 1.61 -1JY OAK CBG OAD 125.502 1.50 -1JY CBT CBG OAD 117.249 1.61 -1JY CAX CAZ CBT 113.079 1.50 -1JY CAX CAZ H22 109.107 1.50 -1JY CAX CAZ H23 109.107 1.50 -1JY CBT CAZ H22 108.606 1.50 -1JY CBT CAZ H23 108.606 1.50 -1JY H22 CAZ H23 107.844 1.50 -1JY CBH CAX CAZ 111.900 2.98 -1JY CBH CAX H24 108.930 1.50 -1JY CBH CAX H25 108.930 1.50 -1JY CAZ CAX H24 109.204 1.50 -1JY CAZ CAX H25 109.204 1.50 -1JY H24 CAX H25 107.846 1.50 -1JY N CBH OAE 122.033 1.50 -1JY N CBH CAX 116.136 1.50 -1JY OAE CBH CAX 121.831 1.50 -1JY CA N CBH 123.902 2.62 -1JY CA N H26 117.635 2.15 -1JY CBH N H26 118.462 1.50 -1JY C CA CB 111.638 2.31 -1JY C CA N 110.976 1.55 -1JY C CA H27 108.327 1.50 -1JY CB CA N 113.029 1.50 -1JY CB CA H27 108.155 1.50 -1JY N CA H27 108.343 1.63 -1JY O C OXT 125.502 1.50 -1JY O C CA 117.249 1.61 -1JY OXT C CA 117.249 1.61 -1JY CG CB CA 112.938 1.50 -1JY CG CB H29 108.890 1.50 -1JY CG CB H30 108.890 1.50 -1JY CA CB H29 108.606 1.50 -1JY CA CB H30 108.606 1.50 -1JY H29 CB H30 107.844 1.50 -1JY CB CG CD 114.629 2.24 -1JY CB CG H31 108.906 1.50 -1JY CB CG H32 108.906 1.50 -1JY CD CG H31 108.404 1.50 -1JY CD CG H32 108.404 1.50 -1JY H31 CG H32 107.521 1.50 -1JY OE1 CD CG 118.214 1.64 -1JY OE1 CD OE2 123.571 1.50 -1JY CG CD OE2 118.214 1.64 +1JY CBR CBI OAF 121.663 1.50 +1JY CBR CBI NBA 117.991 1.50 +1JY OAF CBI NBA 120.346 1.50 +1JY CBI NBA CBL 119.039 1.50 +1JY NBB CBL NBA 122.148 1.70 +1JY NBB CBL CAT 119.818 3.00 +1JY NBA CBL CAT 118.034 1.92 +1JY OAH CAT CBL 112.070 3.00 +1JY OAH CAT H1 109.135 1.50 +1JY OAH CAT H2 109.135 1.50 +1JY CBL CAT H1 109.257 2.42 +1JY CBL CAT H2 109.257 2.42 +1JY H1 CAT H2 108.307 1.95 +1JY CAT OAH H3 108.855 3.00 +1JY CBM NBB CBL 121.161 1.50 +1JY CBM NBB H4 118.916 2.59 +1JY CBL NBB H4 119.924 1.50 +1JY CAN CBM CBR 119.599 1.50 +1JY CAN CBM NBB 120.773 2.07 +1JY CBR CBM NBB 119.628 1.50 +1JY CAO CBR CBM 119.602 1.50 +1JY CAO CBR CBI 120.363 3.00 +1JY CBM CBR CBI 120.035 3.00 +1JY CBN CAO CBR 119.626 1.50 +1JY CBN CAO H5 120.108 1.50 +1JY CBR CAO H5 120.266 1.50 +1JY CBK CAN CBM 119.835 2.37 +1JY CBK CAN H6 119.723 1.50 +1JY CBM CAN H6 120.442 1.50 +1JY CAV CBK CBN 109.610 1.50 +1JY CAV CBK CAN 129.723 2.30 +1JY CBN CBK CAN 120.667 1.50 +1JY CBO CBN CBK 109.891 1.50 +1JY CBO CBN CAO 129.442 2.31 +1JY CBK CBN CAO 120.667 1.50 +1JY CAM CAV CBK 103.412 1.50 +1JY CAM CAV H7 111.439 1.50 +1JY CAM CAV H8 111.439 1.50 +1JY CBK CAV H7 111.091 1.50 +1JY CBK CAV H8 111.091 1.50 +1JY H7 CAV H8 108.744 1.50 +1JY CBO CAM CAV 106.868 1.50 +1JY CBO CAM H9 110.650 2.21 +1JY CBO CAM H10 110.650 2.21 +1JY CAV CAM H9 110.246 3.00 +1JY CAV CAM H10 110.246 3.00 +1JY H9 CAM H10 108.795 1.50 +1JY NBU CBO CAM 112.163 3.00 +1JY NBU CBO CBN 114.514 3.00 +1JY NBU CBO H11 108.742 3.00 +1JY CAM CBO CBN 102.479 1.50 +1JY CAM CBO H11 109.108 2.08 +1JY CBN CBO H11 109.415 2.46 +1JY CBQ NBU CAU 119.849 3.00 +1JY CBQ NBU CBO 122.325 3.00 +1JY CAU NBU CBO 117.826 3.00 +1JY NBU CAU CAL 111.971 2.90 +1JY NBU CAU H12 109.162 1.50 +1JY NBU CAU H13 109.162 1.50 +1JY CAL CAU H12 109.060 1.50 +1JY CAL CAU H13 109.060 1.50 +1JY H12 CAU H13 107.516 3.00 +1JY CAU CAL CAA 180.000 3.00 +1JY CAL CAA H14 180.000 3.00 +1JY CAS CBQ CAR 120.082 2.71 +1JY CAS CBQ NBU 119.959 2.15 +1JY CAR CBQ NBU 119.959 2.15 +1JY CAQ CAS CBQ 119.873 1.50 +1JY CAQ CAS H15 119.988 1.50 +1JY CBQ CAS H15 120.139 1.50 +1JY CBP CAQ CAS 120.657 1.50 +1JY CBP CAQ H16 119.886 1.50 +1JY CAS CAQ H16 119.457 1.50 +1JY CAP CAR CBQ 119.873 1.50 +1JY CAP CAR H17 119.988 1.50 +1JY CBQ CAR H17 120.139 1.50 +1JY CBP CAP CAR 120.657 1.50 +1JY CBP CAP H18 119.886 1.50 +1JY CAR CAP H18 119.457 1.50 +1JY CBJ CBP CAQ 120.571 3.00 +1JY CBJ CBP CAP 120.571 3.00 +1JY CAQ CBP CAP 118.857 1.50 +1JY NBD CBJ OAG 122.301 1.57 +1JY NBD CBJ CBP 116.715 1.52 +1JY OAG CBJ CBP 120.984 1.50 +1JY CBT NBD CBJ 122.566 2.41 +1JY CBT NBD H19 117.877 3.00 +1JY CBJ NBD H19 119.557 3.00 +1JY CAZ CBT CBG 111.466 3.00 +1JY CAZ CBT NBD 110.689 1.50 +1JY CAZ CBT H20 108.116 2.79 +1JY CBG CBT NBD 110.079 3.00 +1JY CBG CBT H20 108.335 1.67 +1JY NBD CBT H20 107.921 1.78 +1JY OAK CBG CBT 117.283 2.93 +1JY OAK CBG OAD 125.433 1.50 +1JY CBT CBG OAD 117.283 2.93 +1JY CAX CAZ CBT 113.687 2.44 +1JY CAX CAZ H22 108.907 1.50 +1JY CAX CAZ H23 108.907 1.50 +1JY CBT CAZ H22 108.657 1.50 +1JY CBT CAZ H23 108.657 1.50 +1JY H22 CAZ H23 107.655 1.50 +1JY CBH CAX CAZ 112.194 3.00 +1JY CBH CAX H24 108.933 1.50 +1JY CBH CAX H25 108.933 1.50 +1JY CAZ CAX H24 109.355 1.50 +1JY CAZ CAX H25 109.355 1.50 +1JY H24 CAX H25 107.827 1.56 +1JY N CBH OAE 122.087 1.50 +1JY N CBH CAX 116.193 2.30 +1JY OAE CBH CAX 121.720 1.50 +1JY CA N CBH 123.695 3.00 +1JY CA N H26 117.880 3.00 +1JY CBH N H26 118.424 1.65 +1JY C CA CB 111.466 3.00 +1JY C CA N 110.851 2.42 +1JY C CA H27 108.335 1.67 +1JY CB CA N 112.790 2.23 +1JY CB CA H27 108.116 2.79 +1JY N CA H27 108.375 1.76 +1JY O C OXT 125.433 1.50 +1JY O C CA 117.283 2.93 +1JY OXT C CA 117.283 2.93 +1JY CG CB CA 112.849 1.50 +1JY CG CB H29 108.696 2.80 +1JY CG CB H30 108.696 2.80 +1JY CA CB H29 108.657 1.50 +1JY CA CB H30 108.657 1.50 +1JY H29 CB H30 107.655 1.50 +1JY CB CG CD 114.140 3.00 +1JY CB CG H31 108.968 1.50 +1JY CB CG H32 108.968 1.50 +1JY CD CG H31 108.472 1.50 +1JY CD CG H32 108.472 1.50 +1JY H31 CG H32 107.541 1.92 +1JY OE1 CD CG 118.251 3.00 +1JY OE1 CD OE2 123.498 1.82 +1JY CG CD OE2 118.251 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -344,47 +428,46 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1JY const_sp2_sp2_6 CBM CAN CBK CAV 180.000 5.0 2 -1JY const_sp2_sp2_9 CAV CBK CBN CBO 0.000 5.0 2 -1JY sp2_sp3_1 CBN CBK CAV CAM 0.000 10.0 6 -1JY sp2_sp3_8 CBK CBN CBO NBU 120.000 10.0 6 -1JY sp3_sp3_1 CBO CAM CAV CBK -60.000 10.0 3 -1JY sp3_sp3_11 CAV CAM CBO NBU 180.000 10.0 3 -1JY sp2_sp3_58 CAU NBU CBO CAM 180.000 10.0 6 -1JY sp2_sp3_50 CBQ NBU CAU CAL 120.000 10.0 6 -1JY sp2_sp2_13 CAS CBQ NBU CAU 180.000 5.0 2 -1JY sp3_sp3_55 CAA CAL CAU NBU 180.000 10.0 3 -1JY other_tor_1 H14 CAA CAL CAU 180.000 10.0 1 -1JY const_64 OAF CBI NBA CBL 180.000 10.0 2 -1JY const_44 OAF CBI CBR CAO 0.000 10.0 2 -1JY const_22 CAQ CAS CBQ NBU 180.000 10.0 2 -1JY const_60 CAP CAR CBQ NBU 180.000 10.0 2 -1JY const_25 CBP CAQ CAS CBQ 0.000 10.0 2 -1JY const_30 CAS CAQ CBP CBJ 180.000 10.0 2 -1JY const_37 CBP CAP CAR CBQ 0.000 10.0 2 -1JY const_34 CAR CAP CBP CBJ 180.000 10.0 2 -1JY sp2_sp2_9 NBD CBJ CBP CAQ 180.000 5.0 2 -1JY sp2_sp2_7 OAG CBJ NBD CBT 0.000 5.0 2 -1JY sp2_sp3_43 CBJ NBD CBT CAZ 0.000 10.0 6 -1JY sp2_sp3_37 OAK CBG CBT CAZ 0.000 10.0 6 -1JY sp3_sp3_46 CAX CAZ CBT CBG 180.000 10.0 3 -1JY const_58 CAT CBL NBA CBI 180.000 10.0 2 -1JY sp3_sp3_37 CBH CAX CAZ CBT 180.000 10.0 3 -1JY sp2_sp3_32 N CBH CAX CAZ 120.000 10.0 6 -1JY sp2_sp2_3 OAE CBH N CA 0.000 5.0 2 -1JY sp2_sp3_25 CBH N CA C 0.000 10.0 6 -1JY sp2_sp3_13 O C CA CB 0.000 10.0 6 -1JY sp3_sp3_28 C CA CB CG 180.000 10.0 3 -1JY sp2_sp3_62 NBB CBL CAT OAH -90.000 10.0 6 -1JY const_55 CAT CBL NBB CBM 180.000 10.0 2 -1JY sp3_sp3_19 CA CB CG CD 180.000 10.0 3 -1JY sp2_sp3_20 OE1 CD CG CB 120.000 10.0 6 -1JY sp3_sp3_58 CBL CAT OAH H3 180.000 10.0 3 -1JY const_51 CAN CBM NBB CBL 180.000 10.0 2 -1JY const_sp2_sp2_1 CBK CAN CBM CBR 0.000 5.0 2 -1JY const_45 CAN CBM CBR CAO 0.000 10.0 2 -1JY const_17 CBN CAO CBR CBM 0.000 10.0 2 -1JY const_14 CBR CAO CBN CBO 180.000 10.0 2 +1JY const_0 CBM CAN CBK CAV 180.000 0.0 1 +1JY const_1 CAV CBK CBN CBO 0.000 0.0 1 +1JY sp2_sp3_1 CBN CBK CAV CAM 0.000 20.0 6 +1JY sp2_sp3_2 CBK CBN CBO NBU 120.000 20.0 6 +1JY sp3_sp3_1 CBO CAM CAV CBK -60.000 10.0 3 +1JY sp3_sp3_2 CAV CAM CBO NBU 180.000 10.0 3 +1JY sp2_sp3_3 CAU NBU CBO CAM 180.000 20.0 6 +1JY sp2_sp3_4 CBQ NBU CAU CAL 120.000 20.0 6 +1JY sp2_sp2_1 CAS CBQ NBU CAU 180.000 5.0 2 +1JY const_2 OAF CBI NBA CBL 180.000 0.0 1 +1JY const_3 OAF CBI CBR CAO 0.000 0.0 1 +1JY const_4 CAQ CAS CBQ NBU 180.000 0.0 1 +1JY const_5 CAP CAR CBQ NBU 180.000 0.0 1 +1JY const_6 CBP CAQ CAS CBQ 0.000 0.0 1 +1JY const_7 CAS CAQ CBP CBJ 180.000 0.0 1 +1JY const_8 CBP CAP CAR CBQ 0.000 0.0 1 +1JY const_9 CAR CAP CBP CBJ 180.000 0.0 1 +1JY sp2_sp2_2 NBD CBJ CBP CAQ 180.000 5.0 2 +1JY sp2_sp2_3 OAG CBJ NBD CBT 0.000 5.0 2 +1JY sp2_sp3_5 CBJ NBD CBT CAZ 0.000 20.0 6 +1JY sp2_sp3_6 OAK CBG CBT CAZ 0.000 20.0 6 +1JY sp3_sp3_3 CAX CAZ CBT CBG 180.000 10.0 3 +1JY const_10 CAT CBL NBA CBI 180.000 0.0 1 +1JY sp3_sp3_4 CBH CAX CAZ CBT 180.000 10.0 3 +1JY sp2_sp3_7 N CBH CAX CAZ 120.000 20.0 6 +1JY sp2_sp2_4 OAE CBH N CA 0.000 5.0 2 +1JY sp2_sp3_8 CBH N CA C 0.000 20.0 6 +1JY sp2_sp3_9 O C CA CB 0.000 20.0 6 +1JY sp3_sp3_5 C CA CB CG 180.000 10.0 3 +1JY sp2_sp3_10 NBB CBL CAT OAH -90.000 20.0 6 +1JY const_11 CAT CBL NBB CBM 180.000 0.0 1 +1JY sp3_sp3_6 CA CB CG CD 180.000 10.0 3 +1JY sp2_sp3_11 OE1 CD CG CB 120.000 20.0 6 +1JY sp3_sp3_7 CBL CAT OAH H3 180.000 10.0 3 +1JY const_12 CAN CBM NBB CBL 180.000 0.0 1 +1JY const_13 CBK CAN CBM CBR 0.000 0.0 1 +1JY const_14 CAN CBM CBR CAO 0.000 0.0 1 +1JY const_15 CBN CAO CBR CBM 0.000 0.0 1 +1JY const_16 CBR CAO CBN CBO 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -393,94 +476,134 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1JY chir_1 CBO NBU CBN CAM positive -1JY chir_2 CBT NBD CBG CAZ positive -1JY chir_3 CA N C CB negative +1JY chir_1 CBO NBU CBN CAM positive +1JY chir_2 CBT NBD CBG CAZ positive +1JY chir_3 CA N C CB negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1JY plan-1 CAN 0.020 -1JY plan-1 CAO 0.020 -1JY plan-1 CAT 0.020 -1JY plan-1 CAV 0.020 -1JY plan-1 CBI 0.020 -1JY plan-1 CBK 0.020 -1JY plan-1 CBL 0.020 -1JY plan-1 CBM 0.020 -1JY plan-1 CBN 0.020 -1JY plan-1 CBO 0.020 -1JY plan-1 CBR 0.020 -1JY plan-1 H4 0.020 -1JY plan-1 H5 0.020 -1JY plan-1 H6 0.020 -1JY plan-1 NBA 0.020 -1JY plan-1 NBB 0.020 -1JY plan-1 OAF 0.020 -1JY plan-2 CAP 0.020 -1JY plan-2 CAQ 0.020 -1JY plan-2 CAR 0.020 -1JY plan-2 CAS 0.020 -1JY plan-2 CBJ 0.020 -1JY plan-2 CBP 0.020 -1JY plan-2 CBQ 0.020 -1JY plan-2 H15 0.020 -1JY plan-2 H16 0.020 -1JY plan-2 H17 0.020 -1JY plan-2 H18 0.020 -1JY plan-2 NBU 0.020 -1JY plan-3 CAU 0.020 -1JY plan-3 CBO 0.020 -1JY plan-3 CBQ 0.020 -1JY plan-3 NBU 0.020 -1JY plan-4 CBJ 0.020 -1JY plan-4 CBP 0.020 -1JY plan-4 NBD 0.020 -1JY plan-4 OAG 0.020 -1JY plan-5 CBJ 0.020 -1JY plan-5 CBT 0.020 -1JY plan-5 H19 0.020 -1JY plan-5 NBD 0.020 -1JY plan-6 CBG 0.020 -1JY plan-6 CBT 0.020 -1JY plan-6 OAD 0.020 -1JY plan-6 OAK 0.020 -1JY plan-7 CAX 0.020 -1JY plan-7 CBH 0.020 -1JY plan-7 N 0.020 -1JY plan-7 OAE 0.020 -1JY plan-8 CA 0.020 -1JY plan-8 CBH 0.020 -1JY plan-8 H26 0.020 -1JY plan-8 N 0.020 -1JY plan-9 C 0.020 -1JY plan-9 CA 0.020 -1JY plan-9 O 0.020 -1JY plan-9 OXT 0.020 -1JY plan-10 CD 0.020 -1JY plan-10 CG 0.020 -1JY plan-10 OE1 0.020 -1JY plan-10 OE2 0.020 +1JY plan-1 CAN 0.020 +1JY plan-1 CAO 0.020 +1JY plan-1 CAV 0.020 +1JY plan-1 CBI 0.020 +1JY plan-1 CBK 0.020 +1JY plan-1 CBM 0.020 +1JY plan-1 CBN 0.020 +1JY plan-1 CBO 0.020 +1JY plan-1 CBR 0.020 +1JY plan-1 H5 0.020 +1JY plan-1 H6 0.020 +1JY plan-1 NBB 0.020 +1JY plan-2 CAN 0.020 +1JY plan-2 CAO 0.020 +1JY plan-2 CAT 0.020 +1JY plan-2 CBI 0.020 +1JY plan-2 CBL 0.020 +1JY plan-2 CBM 0.020 +1JY plan-2 CBR 0.020 +1JY plan-2 H4 0.020 +1JY plan-2 NBA 0.020 +1JY plan-2 NBB 0.020 +1JY plan-2 OAF 0.020 +1JY plan-3 CAP 0.020 +1JY plan-3 CAQ 0.020 +1JY plan-3 CAR 0.020 +1JY plan-3 CAS 0.020 +1JY plan-3 CBJ 0.020 +1JY plan-3 CBP 0.020 +1JY plan-3 CBQ 0.020 +1JY plan-3 H15 0.020 +1JY plan-3 H16 0.020 +1JY plan-3 H17 0.020 +1JY plan-3 H18 0.020 +1JY plan-3 NBU 0.020 +1JY plan-4 CAU 0.020 +1JY plan-4 CBO 0.020 +1JY plan-4 CBQ 0.020 +1JY plan-4 NBU 0.020 +1JY plan-5 CBJ 0.020 +1JY plan-5 CBP 0.020 +1JY plan-5 NBD 0.020 +1JY plan-5 OAG 0.020 +1JY plan-6 CBJ 0.020 +1JY plan-6 CBT 0.020 +1JY plan-6 H19 0.020 +1JY plan-6 NBD 0.020 +1JY plan-7 CBG 0.020 +1JY plan-7 CBT 0.020 +1JY plan-7 OAD 0.020 +1JY plan-7 OAK 0.020 +1JY plan-8 CAX 0.020 +1JY plan-8 CBH 0.020 +1JY plan-8 N 0.020 +1JY plan-8 OAE 0.020 +1JY plan-9 CA 0.020 +1JY plan-9 CBH 0.020 +1JY plan-9 H26 0.020 +1JY plan-9 N 0.020 +1JY plan-10 C 0.020 +1JY plan-10 CA 0.020 +1JY plan-10 O 0.020 +1JY plan-10 OXT 0.020 +1JY plan-11 CD 0.020 +1JY plan-11 CG 0.020 +1JY plan-11 OE1 0.020 +1JY plan-11 OE2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1JY ring-1 CBM YES +1JY ring-1 CBR YES +1JY ring-1 CAO YES +1JY ring-1 CAN YES +1JY ring-1 CBK YES +1JY ring-1 CBN YES +1JY ring-2 CBK NO +1JY ring-2 CBN NO +1JY ring-2 CAV NO +1JY ring-2 CAM NO +1JY ring-2 CBO NO +1JY ring-3 CBI YES +1JY ring-3 NBA YES +1JY ring-3 CBL YES +1JY ring-3 NBB YES +1JY ring-3 CBM YES +1JY ring-3 CBR YES +1JY ring-4 CBQ YES +1JY ring-4 CAS YES +1JY ring-4 CAQ YES +1JY ring-4 CAR YES +1JY ring-4 CAP YES +1JY ring-4 CBP YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1JY SMILES ACDLabs 12.01 O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)N(CC#C)C4c3c(cc2c(C(=O)N=C(N2)CO)c3)CC4)CCC(=O)O -1JY InChI InChI 1.03 InChI=1S/C32H33N5O10/c1-2-13-37(25-10-5-18-14-24-21(15-20(18)25)30(43)36-26(16-38)33-24)19-6-3-17(4-7-19)29(42)35-23(32(46)47)8-11-27(39)34-22(31(44)45)9-12-28(40)41/h1,3-4,6-7,14-15,22-23,25,38H,5,8-13,16H2,(H,34,39)(H,35,42)(H,40,41)(H,44,45)(H,46,47)(H,33,36,43)/t22-,23+,25+/m1/s1 -1JY InChIKey InChI 1.03 NVHRBQOZEMFKLD-CUYJMHBOSA-N -1JY SMILES_CANONICAL CACTVS 3.370 OCC1=NC(=O)c2cc3[C@H](CCc3cc2N1)N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O -1JY SMILES CACTVS 3.370 OCC1=NC(=O)c2cc3[CH](CCc3cc2N1)N(CC#C)c4ccc(cc4)C(=O)N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O -1JY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C#CCN(c1ccc(cc1)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)[C@H]2CCc3c2cc4c(c3)NC(=NC4=O)CO -1JY SMILES "OpenEye OEToolkits" 1.7.6 C#CCN(c1ccc(cc1)C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C2CCc3c2cc4c(c3)NC(=NC4=O)CO +1JY SMILES ACDLabs 12.01 "O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)N(CC#C)C4c3c(cc2c(C(=O)N=C(N2)CO)c3)CC4)CCC(=O)O" +1JY InChI InChI 1.03 +;InChI=1S/C32H33N5O10/c1-2-13-37(25-10-5-18-14-24-21(15-20(18)25)30(43)36-26(16-38)33-24)19-6-3-17(4-7-19)29(42)35-23(32(46)47)8-11-27(39)34-22(31(44)45)9-12-28(40)41/h1,3-4,6-7,14-15,22-23,25,38H,5,8-13,16H2,(H,34,39)(H,35,42)(H,40,41)(H,44,45)(H,46,47)(H,33,36,43)/t22-,23+,25+/m1/s1 +; +1JY InChIKey InChI 1.03 NVHRBQOZEMFKLD-CUYJMHBOSA-N +1JY SMILES_CANONICAL CACTVS 3.370 "OCC1=NC(=O)c2cc3[C@H](CCc3cc2N1)N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O" +1JY SMILES CACTVS 3.370 "OCC1=NC(=O)c2cc3[CH](CCc3cc2N1)N(CC#C)c4ccc(cc4)C(=O)N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O" +1JY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C#CCN(c1ccc(cc1)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)[C@H]2CCc3c2cc4c(c3)NC(=NC4=O)CO" +1JY SMILES "OpenEye OEToolkits" 1.7.6 "C#CCN(c1ccc(cc1)C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C2CCc3c2cc4c(c3)NC(=NC4=O)CO" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1JY acedrg 243 "dictionary generator" -1JY acedrg_database 11 "data source" -1JY rdkit 2017.03.2 "Chemoinformatics tool" -1JY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1JY acedrg 326 "dictionary generator" +1JY acedrg_database 12 "data source" +1JY rdkit 2023.03.3 "Chemoinformatics tool" +1JY servalcat 0.4.120 'optimization tool' diff --git a/1/1L4.cif b/1/1L4.cif index c9daf2174..0853e05a5 100644 --- a/1/1L4.cif +++ b/1/1L4.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,146 +7,210 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1L4 1L4 N-[(2R)-3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-8-fluoro-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide NON-POLYMER 57 32 . -# +1L4 1L4 "N-[(2R)-3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-8-fluoro-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide" NON-POLYMER 57 32 . + data_comp_1L4 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1L4 NAA N NSP 0 -27.624 14.180 3.574 -1L4 CAF C CSP 0 -28.030 14.348 4.636 -1L4 CAX C CR6 0 -28.499 14.552 5.974 -1L4 CD2 C CR16 0 -29.170 15.727 6.299 -1L4 CAH C CR16 0 -28.284 13.581 6.943 -1L4 CAG C CR16 0 -28.744 13.797 8.228 -1L4 CD1 C CR16 0 -29.413 14.970 8.550 -1L4 CG C CR6 0 -29.637 15.951 7.590 -1L4 CB C CH2 0 -30.362 17.226 7.940 -1L4 CA C CH1 0 -29.450 18.284 8.578 -1L4 C C C 0 -30.301 19.436 9.118 -1L4 O O O 0 -30.930 20.118 8.312 -1L4 NBE N NR5 0 -30.374 19.703 10.439 -1L4 CAR C CH2 0 -29.646 19.014 11.522 -1L4 CAM C CH2 0 -29.942 19.848 12.752 -1L4 CAN C CH2 0 -31.273 20.459 12.471 -1L4 CAS C CH2 0 -31.221 20.775 10.992 -1L4 N N NT1 0 -28.494 18.772 7.585 -1L4 S1 S S3 0 -26.941 19.012 7.969 -1L4 OAC O O 0 -26.927 19.661 9.244 -1L4 OAD O O 0 -26.336 19.663 6.847 -1L4 CBB C CR6 0 -26.193 17.414 8.157 -1L4 CAL C CR16 0 -25.576 16.808 7.071 -1L4 CBA C CR66 0 -24.985 15.545 7.199 -1L4 CAP C CH2 0 -24.314 14.909 6.007 -1L4 CAO C CH2 0 -24.190 13.412 6.160 -1L4 NAU N NT1 0 -23.572 13.103 7.459 -1L4 CAQ C CH2 0 -24.384 13.525 8.598 -1L4 CBC C CR66 0 -25.016 14.893 8.439 -1L4 CAY C CR6 0 -25.644 15.505 9.531 -1L4 FAE F F 0 -25.685 14.883 10.733 -1L4 CAK C CR16 0 -26.227 16.751 9.396 -1L4 H1 H H 0 -29.314 16.385 5.638 -1L4 H2 H H 0 -27.831 12.784 6.731 -1L4 H3 H H 0 -28.603 13.146 8.888 -1L4 H4 H H 0 -29.722 15.104 9.431 -1L4 H5 H H 0 -31.090 17.016 8.563 -1L4 H6 H H 0 -30.760 17.599 7.127 -1L4 H7 H H 0 -28.954 17.853 9.308 -1L4 H8 H H 0 -29.969 18.096 11.633 -1L4 H9 H H 0 -28.683 18.992 11.339 -1L4 H10 H H 0 -29.260 20.539 12.878 -1L4 H11 H H 0 -29.978 19.287 13.554 -1L4 H12 H H 0 -31.404 21.273 12.999 -1L4 H13 H H 0 -31.997 19.830 12.669 -1L4 H14 H H 0 -32.119 20.756 10.598 -1L4 H15 H H 0 -30.823 21.656 10.833 -1L4 H16 H H 0 -28.786 19.377 7.051 -1L4 H19 H H 0 -25.551 17.245 6.237 -1L4 H20 H H 0 -24.834 15.108 5.198 -1L4 H21 H H 0 -23.419 15.297 5.894 -1L4 H22 H H 0 -23.631 13.046 5.438 -1L4 H23 H H 0 -25.078 12.995 6.114 -1L4 H24 H H 0 -23.402 12.228 7.504 -1L4 H26 H H 0 -23.816 13.527 9.404 -1L4 H27 H H 0 -25.097 12.858 8.739 -1L4 H28 H H 0 -26.648 17.161 10.134 +1L4 NAA NAA N NSP 0 -27.442 14.190 3.613 +1L4 CAF CAF C CSP 0 -27.855 14.348 4.667 +1L4 CAX CAX C CR6 0 -28.376 14.547 5.995 +1L4 CD2 CD2 C CR16 0 -29.062 15.716 6.292 +1L4 CAH CAH C CR16 0 -28.191 13.578 6.964 +1L4 CAG CAG C CR16 0 -28.698 13.788 8.230 +1L4 CD1 CD1 C CR16 0 -29.384 14.952 8.528 +1L4 CG CG C CR6 0 -29.579 15.938 7.564 +1L4 CB CB C CH2 0 -30.332 17.223 7.895 +1L4 CA CA C CH1 0 -29.446 18.300 8.531 +1L4 C C C C 0 -30.308 19.436 9.119 +1L4 O O O O 0 -30.893 20.155 8.313 +1L4 NBE NBE N NH0 0 -30.428 19.665 10.475 +1L4 CAR CAR C CH2 0 -29.787 18.961 11.605 +1L4 CAM CAM C CH2 0 -30.036 19.851 12.799 +1L4 CAN CAN C CH2 0 -31.324 20.529 12.488 +1L4 CAS CAS C CH2 0 -31.286 20.748 10.993 +1L4 N N N N31 0 -28.486 18.850 7.570 +1L4 S1 S1 S S3 0 -26.911 19.066 7.900 +1L4 OAC OAC O O 0 -26.828 19.768 9.149 +1L4 OAD OAD O O 0 -26.331 19.663 6.731 +1L4 CBB CBB C CR6 0 -26.180 17.459 8.126 +1L4 CAL CAL C CR16 0 -25.625 16.798 7.039 +1L4 CBA CBA C CR66 0 -25.048 15.531 7.181 +1L4 CAP CAP C CH2 0 -24.445 14.849 5.974 +1L4 CAO CAO C CH2 0 -24.308 13.352 6.141 +1L4 NAU NAU N N31 0 -23.691 13.040 7.447 +1L4 CAQ CAQ C CH2 0 -24.399 13.565 8.615 +1L4 CBC CBC C CR66 0 -25.018 14.932 8.442 +1L4 CAY CAY C CR6 0 -25.582 15.604 9.526 +1L4 FAE FAE F F 0 -25.557 15.007 10.750 +1L4 CAK CAK C CR16 0 -26.154 16.852 9.385 +1L4 H1 H1 H H 0 -29.186 16.374 5.626 +1L4 H2 H2 H H 0 -27.725 12.783 6.765 +1L4 H3 H3 H H 0 -28.577 13.136 8.894 +1L4 H4 H4 H H 0 -29.724 15.083 9.399 +1L4 H5 H5 H H 0 -31.068 17.012 8.513 +1L4 H6 H6 H H 0 -30.730 17.585 7.072 +1L4 H7 H7 H H 0 -28.933 17.866 9.248 +1L4 H8 H8 H H 0 -28.823 18.850 11.450 +1L4 H9 H9 H H 0 -30.188 18.074 11.738 +1L4 H10 H10 H H 0 -29.312 20.504 12.907 +1L4 H11 H11 H H 0 -30.110 19.321 13.619 +1L4 H12 H12 H H 0 -32.087 19.967 12.740 +1L4 H13 H13 H H 0 -31.390 21.384 12.963 +1L4 H14 H14 H H 0 -32.189 20.694 10.608 +1L4 H15 H15 H H 0 -30.905 21.628 10.777 +1L4 H16 H16 H H 0 -28.674 18.814 6.719 +1L4 H19 H19 H H 0 -25.638 17.202 6.186 +1L4 H20 H20 H H 0 -24.998 15.030 5.185 +1L4 H21 H21 H H 0 -23.560 15.231 5.796 +1L4 H22 H22 H H 0 -23.745 12.988 5.425 +1L4 H23 H23 H H 0 -25.192 12.927 6.086 +1L4 H24 H24 H H 0 -22.837 13.288 7.464 +1L4 H26 H26 H H 0 -23.766 13.598 9.370 +1L4 H27 H27 H H 0 -25.110 12.926 8.857 +1L4 H28 H28 H H 0 -26.532 17.291 10.129 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1L4 NAA N(CC[6a]) +1L4 CAF C(C[6a]C[6a]2)(N) +1L4 CAX C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|H<1>} +1L4 CD2 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +1L4 CAH C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +1L4 CAG C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|C<4>} +1L4 CD1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +1L4 CG C[6a](C[6a]C[6a]H)2(CCHH){1|C<2>,1|C<3>,1|H<1>} +1L4 CB C(C[6a]C[6a]2)(CCHN)(H)2 +1L4 CA C(CC[6a]HH)(CN[5]O)(NHS)(H) +1L4 C C(N[5]C[5]2)(CCHN)(O) +1L4 O O(CN[5]C) +1L4 NBE N[5](C[5]C[5]HH)2(CCO){4|H<1>} +1L4 CAR C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>} +1L4 CAM C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,2|H<1>} +1L4 CAN C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,2|H<1>} +1L4 CAS C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>} +1L4 N N(SC[6a]OO)(CCCH)(H) +1L4 S1 S(C[6a]C[6a]2)(NCH)(O)2 +1L4 OAC O(SC[6a]NO) +1L4 OAD O(SC[6a]NO) +1L4 CBB C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(SNOO){1|C<3>,1|C<4>,1|F<1>} +1L4 CAL C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]S)(H){1|C<3>,2|C<4>,3|H<1>} +1L4 CBA C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(C[6]C[6]HH){1|C<3>,1|F<1>,1|N<3>,1|S<4>,4|H<1>} +1L4 CAP C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(H)2{1|C<4>,2|C<3>,2|H<1>} +1L4 CAO C[6](C[6]C[6,6a]HH)(N[6]C[6]H)(H)2{2|C<3>,2|H<1>} +1L4 NAU N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(H){2|C<3>,2|H<1>} +1L4 CAQ C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(H)2{1|C<4>,1|F<1>,2|C<3>,2|H<1>} +1L4 CBC C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]F)(C[6]N[6]HH){1|C<3>,1|C<4>,5|H<1>} +1L4 CAY C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(F){1|C<3>,1|C<4>,1|N<3>,1|S<4>,2|H<1>} +1L4 FAE F(C[6a]C[6,6a]C[6a]) +1L4 CAK C[6a](C[6a]C[6,6a]F)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +1L4 H1 H(C[6a]C[6a]2) +1L4 H2 H(C[6a]C[6a]2) +1L4 H3 H(C[6a]C[6a]2) +1L4 H4 H(C[6a]C[6a]2) +1L4 H5 H(CC[6a]CH) +1L4 H6 H(CC[6a]CH) +1L4 H7 H(CCCN) +1L4 H8 H(C[5]C[5]N[5]H) +1L4 H9 H(C[5]C[5]N[5]H) +1L4 H10 H(C[5]C[5]2H) +1L4 H11 H(C[5]C[5]2H) +1L4 H12 H(C[5]C[5]2H) +1L4 H13 H(C[5]C[5]2H) +1L4 H14 H(C[5]C[5]N[5]H) +1L4 H15 H(C[5]C[5]N[5]H) +1L4 H16 H(NCS) +1L4 H19 H(C[6a]C[6,6a]C[6a]) +1L4 H20 H(C[6]C[6,6a]C[6]H) +1L4 H21 H(C[6]C[6,6a]C[6]H) +1L4 H22 H(C[6]C[6]N[6]H) +1L4 H23 H(C[6]C[6]N[6]H) +1L4 H24 H(N[6]C[6]2) +1L4 H26 H(C[6]C[6,6a]N[6]H) +1L4 H27 H(C[6]C[6,6a]N[6]H) +1L4 H28 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1L4 NAA CAF TRIPLE n 1.149 0.0200 1.149 0.0200 -1L4 CAP CAO SINGLE n 1.508 0.0100 1.508 0.0100 -1L4 CBA CAP SINGLE n 1.506 0.0100 1.506 0.0100 -1L4 CAF CAX SINGLE n 1.433 0.0140 1.433 0.0140 -1L4 CAO NAU SINGLE n 1.469 0.0123 1.469 0.0123 -1L4 S1 OAD DOUBLE n 1.431 0.0100 1.431 0.0100 -1L4 CAL CBA DOUBLE y 1.396 0.0100 1.396 0.0100 -1L4 CBB CAL SINGLE y 1.385 0.0100 1.385 0.0100 -1L4 CBA CBC SINGLE y 1.394 0.0100 1.394 0.0100 -1L4 CAX CD2 DOUBLE y 1.389 0.0100 1.389 0.0100 -1L4 CAX CAH SINGLE y 1.384 0.0119 1.384 0.0119 -1L4 NAU CAQ SINGLE n 1.459 0.0102 1.459 0.0102 -1L4 CD2 CG SINGLE y 1.388 0.0100 1.388 0.0100 -1L4 N S1 SINGLE n 1.617 0.0119 1.617 0.0119 -1L4 CA N SINGLE n 1.460 0.0102 1.460 0.0102 -1L4 S1 OAC DOUBLE n 1.431 0.0100 1.431 0.0100 -1L4 CBB CAK DOUBLE y 1.398 0.0166 1.398 0.0166 -1L4 CAQ CBC SINGLE n 1.511 0.0125 1.511 0.0125 -1L4 CBC CAY DOUBLE y 1.396 0.0100 1.396 0.0100 -1L4 CAH CAG DOUBLE y 1.377 0.0109 1.377 0.0109 -1L4 CG CB SINGLE n 1.508 0.0100 1.508 0.0100 -1L4 CD1 CG DOUBLE y 1.385 0.0110 1.385 0.0110 -1L4 CB CA SINGLE n 1.535 0.0103 1.535 0.0103 -1L4 C O DOUBLE n 1.227 0.0149 1.227 0.0149 -1L4 CA C SINGLE n 1.526 0.0114 1.526 0.0114 -1L4 CAY CAK SINGLE y 1.375 0.0153 1.375 0.0153 -1L4 CAY FAE SINGLE n 1.353 0.0100 1.353 0.0100 -1L4 C NBE SINGLE n 1.342 0.0108 1.342 0.0108 -1L4 CAG CD1 SINGLE y 1.383 0.0105 1.383 0.0105 -1L4 NBE CAS SINGLE n 1.471 0.0104 1.471 0.0104 -1L4 NBE CAR SINGLE n 1.471 0.0104 1.471 0.0104 -1L4 CAN CAS SINGLE n 1.516 0.0140 1.516 0.0140 -1L4 CAR CAM SINGLE n 1.516 0.0140 1.516 0.0140 -1L4 CAM CAN SINGLE n 1.500 0.0200 1.500 0.0200 -1L4 S1 CBB SINGLE n 1.773 0.0100 1.773 0.0100 -1L4 CD2 H1 SINGLE n 1.082 0.0130 0.944 0.0123 -1L4 CAH H2 SINGLE n 1.082 0.0130 0.941 0.0168 -1L4 CAG H3 SINGLE n 1.082 0.0130 0.938 0.0101 -1L4 CD1 H4 SINGLE n 1.082 0.0130 0.944 0.0174 -1L4 CB H5 SINGLE n 1.089 0.0100 0.980 0.0164 -1L4 CB H6 SINGLE n 1.089 0.0100 0.980 0.0164 -1L4 CA H7 SINGLE n 1.089 0.0100 0.984 0.0149 -1L4 CAR H8 SINGLE n 1.089 0.0100 0.980 0.0138 -1L4 CAR H9 SINGLE n 1.089 0.0100 0.980 0.0138 -1L4 CAM H10 SINGLE n 1.089 0.0100 0.979 0.0132 -1L4 CAM H11 SINGLE n 1.089 0.0100 0.979 0.0132 -1L4 CAN H12 SINGLE n 1.089 0.0100 0.979 0.0132 -1L4 CAN H13 SINGLE n 1.089 0.0100 0.979 0.0132 -1L4 CAS H14 SINGLE n 1.089 0.0100 0.980 0.0138 -1L4 CAS H15 SINGLE n 1.089 0.0100 0.980 0.0138 -1L4 N H16 SINGLE n 1.036 0.0160 0.857 0.0200 -1L4 CAL H19 SINGLE n 1.082 0.0130 0.943 0.0181 -1L4 CAP H20 SINGLE n 1.089 0.0100 0.982 0.0147 -1L4 CAP H21 SINGLE n 1.089 0.0100 0.982 0.0147 -1L4 CAO H22 SINGLE n 1.089 0.0100 0.983 0.0182 -1L4 CAO H23 SINGLE n 1.089 0.0100 0.983 0.0182 -1L4 NAU H24 SINGLE n 1.036 0.0160 0.892 0.0200 -1L4 CAQ H26 SINGLE n 1.089 0.0100 0.986 0.0100 -1L4 CAQ H27 SINGLE n 1.089 0.0100 0.986 0.0100 -1L4 CAK H28 SINGLE n 1.082 0.0130 0.943 0.0168 +1L4 NAA CAF TRIPLE n 1.143 0.0104 1.143 0.0104 +1L4 CAP CAO SINGLE n 1.508 0.0100 1.508 0.0100 +1L4 CBA CAP SINGLE n 1.508 0.0100 1.508 0.0100 +1L4 CAF CAX SINGLE n 1.440 0.0100 1.440 0.0100 +1L4 CAO NAU SINGLE n 1.467 0.0153 1.467 0.0153 +1L4 S1 OAD DOUBLE n 1.435 0.0100 1.435 0.0100 +1L4 CAL CBA DOUBLE y 1.397 0.0108 1.397 0.0108 +1L4 CBB CAL SINGLE y 1.386 0.0100 1.386 0.0100 +1L4 CBA CBC SINGLE y 1.394 0.0100 1.394 0.0100 +1L4 CAX CD2 DOUBLE y 1.388 0.0100 1.388 0.0100 +1L4 CAX CAH SINGLE y 1.384 0.0100 1.384 0.0100 +1L4 NAU CAQ SINGLE n 1.459 0.0108 1.459 0.0108 +1L4 CD2 CG SINGLE y 1.389 0.0185 1.389 0.0185 +1L4 N S1 SINGLE n 1.621 0.0100 1.621 0.0100 +1L4 CA N SINGLE n 1.459 0.0118 1.459 0.0118 +1L4 S1 OAC DOUBLE n 1.435 0.0100 1.435 0.0100 +1L4 CBB CAK DOUBLE y 1.397 0.0136 1.397 0.0136 +1L4 CAQ CBC SINGLE n 1.509 0.0100 1.509 0.0100 +1L4 CBC CAY DOUBLE y 1.396 0.0102 1.396 0.0102 +1L4 CAH CAG DOUBLE y 1.380 0.0112 1.380 0.0112 +1L4 CG CB SINGLE n 1.523 0.0100 1.523 0.0100 +1L4 CD1 CG DOUBLE y 1.390 0.0116 1.390 0.0116 +1L4 CB CA SINGLE n 1.529 0.0100 1.529 0.0100 +1L4 C O DOUBLE n 1.222 0.0142 1.222 0.0142 +1L4 CA C SINGLE n 1.527 0.0138 1.527 0.0138 +1L4 CAY CAK SINGLE y 1.383 0.0118 1.383 0.0118 +1L4 CAY FAE SINGLE n 1.362 0.0131 1.362 0.0131 +1L4 C NBE SINGLE n 1.347 0.0161 1.347 0.0161 +1L4 CAG CD1 SINGLE y 1.383 0.0130 1.383 0.0130 +1L4 NBE CAS SINGLE n 1.470 0.0100 1.470 0.0100 +1L4 NBE CAR SINGLE n 1.470 0.0100 1.470 0.0100 +1L4 CAN CAS SINGLE n 1.513 0.0195 1.513 0.0195 +1L4 CAR CAM SINGLE n 1.513 0.0195 1.513 0.0195 +1L4 CAM CAN SINGLE n 1.498 0.0200 1.498 0.0200 +1L4 S1 CBB SINGLE n 1.775 0.0100 1.775 0.0100 +1L4 CD2 H1 SINGLE n 1.085 0.0150 0.945 0.0132 +1L4 CAH H2 SINGLE n 1.085 0.0150 0.943 0.0163 +1L4 CAG H3 SINGLE n 1.085 0.0150 0.938 0.0100 +1L4 CD1 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +1L4 CB H5 SINGLE n 1.092 0.0100 0.983 0.0163 +1L4 CB H6 SINGLE n 1.092 0.0100 0.983 0.0163 +1L4 CA H7 SINGLE n 1.092 0.0100 0.985 0.0119 +1L4 CAR H8 SINGLE n 1.092 0.0100 0.983 0.0200 +1L4 CAR H9 SINGLE n 1.092 0.0100 0.983 0.0200 +1L4 CAM H10 SINGLE n 1.092 0.0100 0.980 0.0127 +1L4 CAM H11 SINGLE n 1.092 0.0100 0.980 0.0127 +1L4 CAN H12 SINGLE n 1.092 0.0100 0.980 0.0127 +1L4 CAN H13 SINGLE n 1.092 0.0100 0.980 0.0127 +1L4 CAS H14 SINGLE n 1.092 0.0100 0.983 0.0200 +1L4 CAS H15 SINGLE n 1.092 0.0100 0.983 0.0200 +1L4 N H16 SINGLE n 1.018 0.0520 0.869 0.0200 +1L4 CAL H19 SINGLE n 1.085 0.0150 0.944 0.0127 +1L4 CAP H20 SINGLE n 1.092 0.0100 0.980 0.0156 +1L4 CAP H21 SINGLE n 1.092 0.0100 0.980 0.0156 +1L4 CAO H22 SINGLE n 1.092 0.0100 0.981 0.0185 +1L4 CAO H23 SINGLE n 1.092 0.0100 0.981 0.0185 +1L4 NAU H24 SINGLE n 1.018 0.0520 0.884 0.0200 +1L4 CAQ H26 SINGLE n 1.092 0.0100 0.986 0.0100 +1L4 CAQ H27 SINGLE n 1.092 0.0100 0.986 0.0100 +1L4 CAK H28 SINGLE n 1.085 0.0150 0.943 0.0169 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -155,115 +218,116 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1L4 NAA CAF CAX 177.968 1.50 -1L4 CAF CAX CD2 119.493 1.50 -1L4 CAF CAX CAH 119.953 1.50 -1L4 CD2 CAX CAH 120.554 1.50 -1L4 CAX CD2 CG 121.281 1.50 -1L4 CAX CD2 H1 119.781 1.50 -1L4 CG CD2 H1 118.938 1.50 -1L4 CAX CAH CAG 119.272 1.50 -1L4 CAX CAH H2 120.604 1.50 -1L4 CAG CAH H2 120.124 1.50 -1L4 CAH CAG CD1 120.184 1.50 -1L4 CAH CAG H3 119.907 1.50 -1L4 CD1 CAG H3 119.907 1.50 -1L4 CG CD1 CAG 120.580 1.50 -1L4 CG CD1 H4 119.612 1.50 -1L4 CAG CD1 H4 119.807 1.50 -1L4 CD2 CG CB 120.855 1.50 -1L4 CD2 CG CD1 118.131 1.50 -1L4 CB CG CD1 121.014 1.50 -1L4 CG CB CA 113.420 1.89 -1L4 CG CB H5 108.862 1.50 -1L4 CG CB H6 108.862 1.50 -1L4 CA CB H5 108.793 1.50 -1L4 CA CB H6 108.793 1.50 -1L4 H5 CB H6 107.782 1.50 -1L4 N CA CB 109.925 1.50 -1L4 N CA C 110.395 1.96 -1L4 N CA H7 108.676 1.50 -1L4 CB CA C 109.416 1.50 -1L4 CB CA H7 108.240 1.50 -1L4 C CA H7 109.397 1.50 -1L4 O C CA 120.359 1.84 -1L4 O C NBE 120.683 1.54 -1L4 CA C NBE 118.958 2.08 -1L4 C NBE CAS 124.683 3.00 -1L4 C NBE CAR 124.683 3.00 -1L4 CAS NBE CAR 110.635 1.50 -1L4 NBE CAR CAM 103.135 1.50 -1L4 NBE CAR H8 111.133 1.50 -1L4 NBE CAR H9 111.133 1.50 -1L4 CAM CAR H8 111.171 1.50 -1L4 CAM CAR H9 111.171 1.50 -1L4 H8 CAR H9 108.998 1.50 -1L4 CAR CAM CAN 104.440 1.79 -1L4 CAR CAM H10 110.793 1.50 -1L4 CAR CAM H11 110.793 1.50 -1L4 CAN CAM H10 110.800 1.50 -1L4 CAN CAM H11 110.800 1.50 -1L4 H10 CAM H11 108.899 1.50 -1L4 CAS CAN CAM 104.440 1.79 -1L4 CAS CAN H12 110.793 1.50 -1L4 CAS CAN H13 110.793 1.50 -1L4 CAM CAN H12 110.800 1.50 -1L4 CAM CAN H13 110.800 1.50 -1L4 H12 CAN H13 108.899 1.50 -1L4 NBE CAS CAN 103.135 1.50 -1L4 NBE CAS H14 111.133 1.50 -1L4 NBE CAS H15 111.133 1.50 -1L4 CAN CAS H14 111.171 1.50 -1L4 CAN CAS H15 111.171 1.50 -1L4 H14 CAS H15 108.998 1.50 -1L4 S1 N CA 120.490 1.71 -1L4 S1 N H16 111.495 3.00 -1L4 CA N H16 114.792 3.00 -1L4 OAD S1 N 106.820 1.50 -1L4 OAD S1 OAC 119.599 1.50 -1L4 OAD S1 CBB 108.022 1.50 -1L4 N S1 OAC 106.820 1.50 -1L4 N S1 CBB 107.637 1.50 -1L4 OAC S1 CBB 108.022 1.50 -1L4 CAL CBB CAK 120.255 1.50 -1L4 CAL CBB S1 119.336 1.50 -1L4 CAK CBB S1 120.409 1.50 -1L4 CBA CAL CBB 120.763 1.50 -1L4 CBA CAL H19 119.369 1.50 -1L4 CBB CAL H19 119.869 1.50 -1L4 CAP CBA CAL 120.296 1.75 -1L4 CAP CBA CBC 120.488 1.50 -1L4 CAL CBA CBC 119.216 1.50 -1L4 CAO CAP CBA 111.164 1.50 -1L4 CAO CAP H20 109.199 1.50 -1L4 CAO CAP H21 109.199 1.50 -1L4 CBA CAP H20 109.345 1.50 -1L4 CBA CAP H21 109.345 1.50 -1L4 H20 CAP H21 107.965 1.50 -1L4 CAP CAO NAU 109.135 1.50 -1L4 CAP CAO H22 109.927 1.50 -1L4 CAP CAO H23 109.927 1.50 -1L4 NAU CAO H22 109.326 1.50 -1L4 NAU CAO H23 109.326 1.50 -1L4 H22 CAO H23 108.694 1.50 -1L4 CAO NAU CAQ 111.782 3.00 -1L4 CAO NAU H24 109.383 3.00 -1L4 CAQ NAU H24 110.625 3.00 -1L4 NAU CAQ CBC 113.879 1.67 -1L4 NAU CAQ H26 108.787 1.50 -1L4 NAU CAQ H27 108.787 1.50 -1L4 CBC CAQ H26 109.233 1.50 -1L4 CBC CAQ H27 109.233 1.50 -1L4 H26 CAQ H27 107.753 1.50 -1L4 CBA CBC CAQ 120.153 2.13 -1L4 CBA CBC CAY 119.415 1.50 -1L4 CAQ CBC CAY 120.432 2.00 -1L4 CBC CAY CAK 120.164 1.50 -1L4 CBC CAY FAE 120.426 1.71 -1L4 CAK CAY FAE 119.410 1.50 -1L4 CBB CAK CAY 120.188 1.50 -1L4 CBB CAK H28 119.567 1.50 -1L4 CAY CAK H28 120.245 1.50 +1L4 NAA CAF CAX 180.000 3.00 +1L4 CAF CAX CD2 119.448 1.50 +1L4 CAF CAX CAH 119.924 1.50 +1L4 CD2 CAX CAH 120.628 1.50 +1L4 CAX CD2 CG 121.129 1.50 +1L4 CAX CD2 H1 119.919 1.50 +1L4 CG CD2 H1 118.952 1.50 +1L4 CAX CAH CAG 119.159 1.50 +1L4 CAX CAH H2 120.635 1.50 +1L4 CAG CAH H2 120.206 1.50 +1L4 CAH CAG CD1 120.268 1.50 +1L4 CAH CAG H3 119.866 1.50 +1L4 CD1 CAG H3 119.866 1.50 +1L4 CG CD1 CAG 120.719 1.50 +1L4 CG CD1 H4 119.541 1.50 +1L4 CAG CD1 H4 119.740 1.50 +1L4 CD2 CG CB 120.988 1.50 +1L4 CD2 CG CD1 118.098 1.50 +1L4 CB CG CD1 120.914 1.50 +1L4 CG CB CA 113.384 2.65 +1L4 CG CB H5 108.859 1.50 +1L4 CG CB H6 108.859 1.50 +1L4 CA CB H5 108.762 1.50 +1L4 CA CB H6 108.762 1.50 +1L4 H5 CB H6 107.843 2.16 +1L4 N CA CB 110.787 1.50 +1L4 N CA C 110.247 2.80 +1L4 N CA H7 108.284 1.50 +1L4 CB CA C 109.815 1.50 +1L4 CB CA H7 108.323 1.74 +1L4 C CA H7 109.444 1.50 +1L4 O C CA 120.556 2.57 +1L4 O C NBE 121.202 2.36 +1L4 CA C NBE 118.242 2.13 +1L4 C NBE CAS 124.815 3.00 +1L4 C NBE CAR 124.815 3.00 +1L4 CAS NBE CAR 110.371 1.81 +1L4 NBE CAR CAM 103.499 1.50 +1L4 NBE CAR H8 111.057 1.50 +1L4 NBE CAR H9 111.057 1.50 +1L4 CAM CAR H8 111.194 1.50 +1L4 CAM CAR H9 111.194 1.50 +1L4 H8 CAR H9 109.021 1.88 +1L4 CAR CAM CAN 104.651 3.00 +1L4 CAR CAM H10 110.794 1.50 +1L4 CAR CAM H11 110.794 1.50 +1L4 CAN CAM H10 110.771 1.50 +1L4 CAN CAM H11 110.771 1.50 +1L4 H10 CAM H11 108.871 1.50 +1L4 CAS CAN CAM 104.651 3.00 +1L4 CAS CAN H12 110.794 1.50 +1L4 CAS CAN H13 110.794 1.50 +1L4 CAM CAN H12 110.771 1.50 +1L4 CAM CAN H13 110.771 1.50 +1L4 H12 CAN H13 108.871 1.50 +1L4 NBE CAS CAN 103.499 1.50 +1L4 NBE CAS H14 111.057 1.50 +1L4 NBE CAS H15 111.057 1.50 +1L4 CAN CAS H14 111.194 1.50 +1L4 CAN CAS H15 111.194 1.50 +1L4 H14 CAS H15 109.021 1.88 +1L4 S1 N CA 121.019 2.90 +1L4 S1 N H16 114.940 3.00 +1L4 CA N H16 116.510 3.00 +1L4 OAD S1 N 106.987 1.77 +1L4 OAD S1 OAC 119.639 1.50 +1L4 OAD S1 CBB 107.997 1.50 +1L4 N S1 OAC 106.987 1.77 +1L4 N S1 CBB 107.551 2.22 +1L4 OAC S1 CBB 107.997 1.50 +1L4 CAL CBB CAK 119.837 1.50 +1L4 CAL CBB S1 119.313 1.50 +1L4 CAK CBB S1 120.850 1.50 +1L4 CBA CAL CBB 120.429 1.50 +1L4 CBA CAL H19 119.549 1.50 +1L4 CBB CAL H19 120.022 1.50 +1L4 CAP CBA CAL 120.411 3.00 +1L4 CAP CBA CBC 120.817 1.75 +1L4 CAL CBA CBC 118.772 1.50 +1L4 CAO CAP CBA 111.347 1.50 +1L4 CAO CAP H20 109.199 1.50 +1L4 CAO CAP H21 109.199 1.50 +1L4 CBA CAP H20 109.482 1.50 +1L4 CBA CAP H21 109.482 1.50 +1L4 H20 CAP H21 107.748 2.84 +1L4 CAP CAO NAU 108.968 1.50 +1L4 CAP CAO H22 109.899 1.50 +1L4 CAP CAO H23 109.899 1.50 +1L4 NAU CAO H22 109.249 1.50 +1L4 NAU CAO H23 109.249 1.50 +1L4 H22 CAO H23 108.481 1.50 +1L4 CAO NAU CAQ 111.364 3.00 +1L4 CAO NAU H24 110.291 3.00 +1L4 CAQ NAU H24 110.625 3.00 +1L4 NAU CAQ CBC 113.879 2.80 +1L4 NAU CAQ H26 108.787 1.50 +1L4 NAU CAQ H27 108.787 1.50 +1L4 CBC CAQ H26 109.310 1.50 +1L4 CBC CAQ H27 109.310 1.50 +1L4 H26 CAQ H27 107.778 1.50 +1L4 CBA CBC CAQ 120.319 3.00 +1L4 CBA CBC CAY 118.967 1.50 +1L4 CAQ CBC CAY 120.714 3.00 +1L4 CBC CAY CAK 122.229 2.57 +1L4 CBC CAY FAE 118.420 1.50 +1L4 CAK CAY FAE 119.351 1.65 +1L4 CBB CAK CAY 119.767 1.83 +1L4 CBB CAK H28 119.869 1.50 +1L4 CAY CAK H28 120.365 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -274,36 +338,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1L4 sp2_sp2_3 O C NBE CAS 0.000 5.0 2 -1L4 sp2_sp3_34 C NBE CAR CAM 180.000 10.0 6 -1L4 sp2_sp3_4 C NBE CAS CAN 180.000 10.0 6 -1L4 sp3_sp3_19 CAN CAM CAR NBE -60.000 10.0 3 -1L4 sp3_sp3_10 CAR CAM CAN CAS 60.000 10.0 3 -1L4 sp3_sp3_1 CAM CAN CAS NBE -60.000 10.0 3 -1L4 sp3_sp3_53 CA N S1 OAD 180.000 10.0 3 -1L4 sp2_sp3_37 CAL CBB S1 OAD 150.000 10.0 6 -1L4 other_tor_1 NAA CAF CAX CD2 90.000 10.0 1 -1L4 const_22 CBA CAL CBB S1 180.000 10.0 2 -1L4 const_46 CAY CAK CBB S1 180.000 10.0 2 -1L4 const_26 CBB CAL CBA CAP 180.000 10.0 2 -1L4 sp2_sp3_10 CAL CBA CAP CAO 180.000 10.0 6 -1L4 const_29 CAP CBA CBC CAQ 0.000 10.0 2 -1L4 sp3_sp3_28 NAU CAO CAP CBA -60.000 10.0 3 -1L4 sp3_sp3_37 CAP CAO NAU CAQ 60.000 10.0 3 -1L4 sp3_sp3_43 CBC CAQ NAU CAO -60.000 10.0 3 -1L4 sp2_sp3_13 CBA CBC CAQ NAU 0.000 10.0 6 -1L4 const_35 FAE CAY CBC CBA 180.000 10.0 2 -1L4 const_38 CBB CAK CAY FAE 180.000 10.0 2 -1L4 const_sp2_sp2_3 CAF CAX CD2 CG 180.000 5.0 2 -1L4 const_42 CAG CAH CAX CAF 180.000 10.0 2 -1L4 const_sp2_sp2_6 CAX CD2 CG CB 180.000 5.0 2 -1L4 const_17 CD1 CAG CAH CAX 0.000 10.0 2 -1L4 const_13 CAH CAG CD1 CG 0.000 10.0 2 -1L4 const_10 CAG CD1 CG CB 180.000 10.0 2 -1L4 sp2_sp3_20 CD2 CG CB CA -90.000 10.0 6 -1L4 sp3_sp3_61 N CA CB CG 180.000 10.0 3 -1L4 sp2_sp3_25 O C CA N 0.000 10.0 6 -1L4 sp3_sp3_55 CB CA N S1 180.000 10.0 3 +1L4 sp2_sp2_1 O C NBE CAS 0.000 5.0 2 +1L4 sp2_sp3_1 C NBE CAR CAM 180.000 20.0 6 +1L4 sp2_sp3_2 C NBE CAS CAN 180.000 20.0 6 +1L4 sp3_sp3_1 CAN CAM CAR NBE -60.000 10.0 3 +1L4 sp3_sp3_2 CAR CAM CAN CAS 60.000 10.0 3 +1L4 sp3_sp3_3 CAM CAN CAS NBE -60.000 10.0 3 +1L4 sp3_sp3_4 CA N S1 OAD 180.000 10.0 3 +1L4 sp2_sp3_3 CAL CBB S1 OAD 150.000 20.0 6 +1L4 const_0 CBA CAL CBB S1 180.000 0.0 1 +1L4 const_1 CAY CAK CBB S1 180.000 0.0 1 +1L4 const_2 CBB CAL CBA CAP 180.000 0.0 1 +1L4 sp2_sp3_4 CAL CBA CAP CAO 180.000 20.0 6 +1L4 const_3 CAP CBA CBC CAQ 0.000 0.0 1 +1L4 sp3_sp3_5 NAU CAO CAP CBA -60.000 10.0 3 +1L4 sp3_sp3_6 CAP CAO NAU CAQ 60.000 10.0 3 +1L4 sp3_sp3_7 CBC CAQ NAU CAO -60.000 10.0 3 +1L4 sp2_sp3_5 CBA CBC CAQ NAU 0.000 20.0 6 +1L4 const_4 FAE CAY CBC CBA 180.000 0.0 1 +1L4 const_5 CBB CAK CAY FAE 180.000 0.0 1 +1L4 const_6 CAF CAX CD2 CG 180.000 0.0 1 +1L4 const_7 CAG CAH CAX CAF 180.000 0.0 1 +1L4 const_8 CAX CD2 CG CB 180.000 0.0 1 +1L4 const_9 CD1 CAG CAH CAX 0.000 0.0 1 +1L4 const_10 CAH CAG CD1 CG 0.000 0.0 1 +1L4 const_11 CAG CD1 CG CB 180.000 0.0 1 +1L4 sp2_sp3_6 CD2 CG CB CA -90.000 20.0 6 +1L4 sp3_sp3_8 N CA CB CG 180.000 10.0 3 +1L4 sp2_sp3_7 O C CA N 0.000 20.0 6 +1L4 sp3_sp3_9 CB CA N S1 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -312,66 +376,98 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1L4 chir_1 CA N C CB negative -1L4 chir_2 S1 OAD OAC N both -1L4 chir_3 N S1 CA H16 both -1L4 chir_4 NAU CAQ CAO H24 both +1L4 chir_1 CA N C CB negative +1L4 chir_2 S1 OAD OAC N both +1L4 chir_3 N S1 CA H16 both +1L4 chir_4 NAU CAQ CAO H24 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1L4 plan-1 CAK 0.020 -1L4 plan-1 CAL 0.020 -1L4 plan-1 CAP 0.020 -1L4 plan-1 CAQ 0.020 -1L4 plan-1 CAY 0.020 -1L4 plan-1 CBA 0.020 -1L4 plan-1 CBB 0.020 -1L4 plan-1 CBC 0.020 -1L4 plan-1 FAE 0.020 -1L4 plan-1 H19 0.020 -1L4 plan-1 H28 0.020 -1L4 plan-1 S1 0.020 -1L4 plan-2 CAF 0.020 -1L4 plan-2 CAG 0.020 -1L4 plan-2 CAH 0.020 -1L4 plan-2 CAX 0.020 -1L4 plan-2 CB 0.020 -1L4 plan-2 CD1 0.020 -1L4 plan-2 CD2 0.020 -1L4 plan-2 CG 0.020 -1L4 plan-2 H1 0.020 -1L4 plan-2 H2 0.020 -1L4 plan-2 H3 0.020 -1L4 plan-2 H4 0.020 -1L4 plan-3 C 0.020 -1L4 plan-3 CA 0.020 -1L4 plan-3 NBE 0.020 -1L4 plan-3 O 0.020 -1L4 plan-4 C 0.020 -1L4 plan-4 CAR 0.020 -1L4 plan-4 CAS 0.020 -1L4 plan-4 NBE 0.020 +1L4 plan-1 CAK 0.020 +1L4 plan-1 CAL 0.020 +1L4 plan-1 CAP 0.020 +1L4 plan-1 CAQ 0.020 +1L4 plan-1 CAY 0.020 +1L4 plan-1 CBA 0.020 +1L4 plan-1 CBB 0.020 +1L4 plan-1 CBC 0.020 +1L4 plan-1 FAE 0.020 +1L4 plan-1 H19 0.020 +1L4 plan-1 H28 0.020 +1L4 plan-1 S1 0.020 +1L4 plan-2 CAF 0.020 +1L4 plan-2 CAG 0.020 +1L4 plan-2 CAH 0.020 +1L4 plan-2 CAX 0.020 +1L4 plan-2 CB 0.020 +1L4 plan-2 CD1 0.020 +1L4 plan-2 CD2 0.020 +1L4 plan-2 CG 0.020 +1L4 plan-2 H1 0.020 +1L4 plan-2 H2 0.020 +1L4 plan-2 H3 0.020 +1L4 plan-2 H4 0.020 +1L4 plan-3 C 0.020 +1L4 plan-3 CA 0.020 +1L4 plan-3 NBE 0.020 +1L4 plan-3 O 0.020 +1L4 plan-4 C 0.020 +1L4 plan-4 CAR 0.020 +1L4 plan-4 CAS 0.020 +1L4 plan-4 NBE 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1L4 ring-1 NBE NO +1L4 ring-1 CAR NO +1L4 ring-1 CAM NO +1L4 ring-1 CAN NO +1L4 ring-1 CAS NO +1L4 ring-2 CBB YES +1L4 ring-2 CAL YES +1L4 ring-2 CBA YES +1L4 ring-2 CBC YES +1L4 ring-2 CAY YES +1L4 ring-2 CAK YES +1L4 ring-3 CBA NO +1L4 ring-3 CAP NO +1L4 ring-3 CAO NO +1L4 ring-3 NAU NO +1L4 ring-3 CAQ NO +1L4 ring-3 CBC NO +1L4 ring-4 CAX YES +1L4 ring-4 CD2 YES +1L4 ring-4 CAH YES +1L4 ring-4 CAG YES +1L4 ring-4 CD1 YES +1L4 ring-4 CG YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1L4 SMILES ACDLabs 12.01 O=C(N1CCCC1)C(NS(=O)(=O)c2cc3c(c(F)c2)CNCC3)Cc4cccc(C#N)c4 -1L4 InChI InChI 1.03 InChI=1S/C23H25FN4O3S/c24-21-13-19(12-18-6-7-26-15-20(18)21)32(30,31)27-22(23(29)28-8-1-2-9-28)11-16-4-3-5-17(10-16)14-25/h3-5,10,12-13,22,26-27H,1-2,6-9,11,15H2/t22-/m1/s1 -1L4 InChIKey InChI 1.03 HMBXWXQQVHJMOO-JOCHJYFZSA-N -1L4 SMILES_CANONICAL CACTVS 3.370 Fc1cc(cc2CCNCc12)[S](=O)(=O)N[C@H](Cc3cccc(c3)C#N)C(=O)N4CCCC4 -1L4 SMILES CACTVS 3.370 Fc1cc(cc2CCNCc12)[S](=O)(=O)N[CH](Cc3cccc(c3)C#N)C(=O)N4CCCC4 -1L4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(cc(c1)C#N)C[C@H](C(=O)N2CCCC2)NS(=O)(=O)c3cc4c(c(c3)F)CNCC4 -1L4 SMILES "OpenEye OEToolkits" 1.7.6 c1cc(cc(c1)C#N)CC(C(=O)N2CCCC2)NS(=O)(=O)c3cc4c(c(c3)F)CNCC4 +1L4 SMILES ACDLabs 12.01 "O=C(N1CCCC1)C(NS(=O)(=O)c2cc3c(c(F)c2)CNCC3)Cc4cccc(C#N)c4" +1L4 InChI InChI 1.03 "InChI=1S/C23H25FN4O3S/c24-21-13-19(12-18-6-7-26-15-20(18)21)32(30,31)27-22(23(29)28-8-1-2-9-28)11-16-4-3-5-17(10-16)14-25/h3-5,10,12-13,22,26-27H,1-2,6-9,11,15H2/t22-/m1/s1" +1L4 InChIKey InChI 1.03 HMBXWXQQVHJMOO-JOCHJYFZSA-N +1L4 SMILES_CANONICAL CACTVS 3.370 "Fc1cc(cc2CCNCc12)[S](=O)(=O)N[C@H](Cc3cccc(c3)C#N)C(=O)N4CCCC4" +1L4 SMILES CACTVS 3.370 "Fc1cc(cc2CCNCc12)[S](=O)(=O)N[CH](Cc3cccc(c3)C#N)C(=O)N4CCCC4" +1L4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)C#N)C[C@H](C(=O)N2CCCC2)NS(=O)(=O)c3cc4c(c(c3)F)CNCC4" +1L4 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)C#N)CC(C(=O)N2CCCC2)NS(=O)(=O)c3cc4c(c(c3)F)CNCC4" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1L4 acedrg 243 "dictionary generator" -1L4 acedrg_database 11 "data source" -1L4 rdkit 2017.03.2 "Chemoinformatics tool" -1L4 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1L4 acedrg 326 "dictionary generator" +1L4 acedrg_database 12 "data source" +1L4 rdkit 2023.03.3 "Chemoinformatics tool" +1L4 servalcat 0.4.120 'optimization tool' diff --git a/1/1LG.cif b/1/1LG.cif index 2c49d9fce..8491f416d 100644 --- a/1/1LG.cif +++ b/1/1LG.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,132 +7,189 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1LG 1LG 2,4-DICHLORO-N-(3-CYANO-4,5,6,7-TETRAHYDRO-BENZOTHIOPHEN-2YL)-5-(MORPHOLINE-4-SULFONYL)-BENZAMIDE NON-POLYMER 50 31 . -# +1LG 1LG "2,4-DICHLORO-N-(3-CYANO-4,5,6,7-TETRAHYDRO-BENZOTHIOPHEN-2YL)-5-(MORPHOLINE-4-SULFONYL)-BENZAMIDE" NON-POLYMER 50 31 . + data_comp_1LG -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1LG C4 C CH2 0 11.544 46.527 55.360 -1LG C5 C CR5 0 14.639 44.951 53.840 -1LG C6 C CSP 0 14.534 46.140 56.028 -1LG C8 C CH2 0 10.914 45.257 52.675 -1LG C13 C C 0 16.805 44.428 52.733 -1LG C17 C CR6 0 18.268 42.649 53.832 -1LG C22 C CR6 0 20.596 42.445 53.268 -1LG C28 C CH2 0 23.580 43.105 49.647 -1LG C1 C CR56 0 12.580 45.824 54.532 -1LG C2 C CR5 0 13.935 45.652 54.836 -1LG C3 C CR56 0 12.241 45.274 53.326 -1LG S7 S S2 0 13.566 44.557 52.618 -1LG C9 C CH2 0 10.124 46.175 54.902 -1LG N10 N NH1 0 15.991 44.604 53.826 -1LG N11 N NSP 0 15.033 46.537 56.984 -1LG C12 C CH2 0 9.999 46.248 53.392 -1LG C14 C CR6 0 18.113 43.717 52.952 -1LG O15 O O 0 16.511 44.844 51.622 -1LG C16 C CR16 0 19.234 44.134 52.219 -1LG C18 C CR6 0 20.480 43.514 52.368 -1LG C19 C CR16 0 19.497 42.019 53.997 -1LG CL20 CL CL 0 16.941 42.054 54.784 -1LG S21 S S3 0 21.874 44.067 51.424 -1LG N23 N NT 0 22.375 42.833 50.459 -1LG O24 O O 0 22.939 44.341 52.337 -1LG O25 O O 0 21.433 45.100 50.540 -1LG CL26 CL CL 0 22.088 41.602 53.528 -1LG C27 C CH2 0 21.320 42.122 49.704 -1LG C29 C CH2 0 21.939 41.040 48.855 -1LG C30 C CH2 0 24.138 41.813 49.101 -1LG O31 O O2 0 23.255 40.710 49.294 -1LG H41 H H 0 11.654 46.271 56.310 -1LG H42 H H 0 11.678 47.506 55.292 -1LG H81 H H 0 10.530 44.358 52.720 -1LG H82 H H 0 11.000 45.506 51.732 -1LG H281 H H 0 23.352 43.701 48.911 -1LG H282 H H 0 24.257 43.546 50.192 -1LG H91 H H 0 9.477 46.803 55.312 -1LG H92 H H 0 9.895 45.259 55.203 -1LG H10 H H 0 16.340 44.505 54.620 -1LG H121 H H 0 9.061 46.063 53.136 -1LG H122 H H 0 10.221 47.165 53.093 -1LG H16 H H 0 19.142 44.842 51.624 -1LG H19 H H 0 19.583 41.311 54.593 -1LG H271 H H 0 20.839 42.751 49.137 -1LG H272 H H 0 20.681 41.720 50.319 -1LG H291 H H 0 21.972 41.336 47.927 -1LG H292 H H 0 21.382 40.242 48.896 -1LG H301 H H 0 24.986 41.621 49.538 -1LG H302 H H 0 24.309 41.918 48.147 +1LG C4 C4 C CH2 0 11.420 46.170 55.469 +1LG C5 C5 C CR5 0 14.618 44.990 53.785 +1LG C6 C6 C CSP 0 14.387 45.566 56.181 +1LG C8 C8 C CH2 0 10.913 45.622 52.525 +1LG C13 C13 C C 0 16.848 44.545 52.791 +1LG C17 C17 C CR6 0 18.343 42.821 53.953 +1LG C22 C22 C CR6 0 20.630 42.570 53.316 +1LG C28 C28 C CH2 0 23.654 42.981 49.727 +1LG C1 C1 C CR56 0 12.487 45.672 54.529 +1LG C2 C2 C CR5 0 13.851 45.390 54.875 +1LG C3 C3 C CR56 0 12.237 45.447 53.214 +1LG S7 S7 S S2 0 13.638 44.882 52.362 +1LG C9 C9 C CH2 0 10.018 46.072 54.875 +1LG N10 N10 N NH1 0 15.963 44.614 53.834 +1LG N11 N11 N NSP 0 14.819 45.707 57.229 +1LG C12 C12 C CH2 0 9.943 46.410 53.401 +1LG C14 C14 C CR6 0 18.145 43.805 52.990 +1LG O15 O15 O O 0 16.559 45.023 51.703 +1LG C16 C16 C CR16 0 19.244 44.193 52.223 +1LG C18 C18 C CR6 0 20.484 43.578 52.365 +1LG C19 C19 C CR16 0 19.563 42.186 54.104 +1LG CL20 CL20 CL CL 0 17.047 42.272 54.971 +1LG S21 S21 S S3 0 21.854 44.072 51.354 +1LG N23 N23 N N30 0 22.387 42.783 50.472 +1LG O24 O24 O O 0 22.909 44.440 52.246 +1LG O25 O25 O O 0 21.389 45.036 50.407 +1LG CL26 CL26 CL CL 0 22.136 41.742 53.569 +1LG C27 C27 C CH2 0 21.368 42.037 49.695 +1LG C29 C29 C CH2 0 21.957 40.750 49.162 +1LG C30 C30 C CH2 0 24.177 41.654 49.225 +1LG O31 O31 O O2 0 23.319 40.556 49.576 +1LG H41 H41 H H 0 11.607 47.100 55.697 +1LG H42 H42 H H 0 11.455 45.650 56.294 +1LG H81 H81 H H 0 10.534 44.747 52.326 +1LG H82 H82 H H 0 11.046 46.092 51.682 +1LG H281 H281 H H 0 24.320 43.393 50.314 +1LG H282 H282 H H 0 23.501 43.586 48.972 +1LG H91 H91 H H 0 9.425 46.680 55.367 +1LG H92 H92 H H 0 9.683 45.160 55.006 +1LG H10 H10 H H 0 16.271 44.418 54.602 +1LG H121 H121 H H 0 9.037 46.244 53.089 +1LG H122 H122 H H 0 10.124 47.360 53.288 +1LG H16 H16 H H 0 19.133 44.876 51.582 +1LG H19 H19 H H 0 19.668 41.506 54.743 +1LG H271 H271 H H 0 21.050 42.591 48.951 +1LG H272 H272 H H 0 20.602 41.830 50.266 +1LG H291 H291 H H 0 21.911 40.753 48.182 +1LG H292 H292 H H 0 21.420 39.997 49.483 +1LG H301 H301 H H 0 25.064 41.495 49.608 +1LG H302 H302 H H 0 24.275 41.691 48.249 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1LG C4 C[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(H)2{1|C<2>,1|C<3>,1|C<4>,1|S<2>,2|H<1>} +1LG C5 C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH){2|C<4>} +1LG C6 C(C[5a]C[5a,6]C[5a])(N) +1LG C8 C[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]HH)(H)2{1|C<4>,2|C<3>,2|H<1>} +1LG C13 C(C[6a]C[6a]2)(NC[5a]H)(O) +1LG C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(Cl){1|Cl<1>,1|C<3>,1|H<1>} +1LG C22 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|Cl<1>,1|C<3>,1|H<1>} +1LG C28 C[6](C[6]O[6]HH)(N[6]C[6]S)(H)2{1|C<4>,2|H<1>} +1LG C1 C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HH){1|C<4>,1|N<3>,4|H<1>} +1LG C2 C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CN){2|C<4>,2|H<1>} +1LG C3 C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(S[5a]C[5a]){1|C<2>,1|C<4>,1|N<3>,4|H<1>} +1LG S7 S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<2>,2|C<4>,2|H<1>} +1LG C9 C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(H)2{2|C<3>,2|H<1>} +1LG N10 N(C[5a]C[5a]S[5a])(CC[6a]O)(H) +1LG N11 N(CC[5a]) +1LG C12 C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(H)2{1|C<3>,1|S<2>,2|H<1>} +1LG C14 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CNO){1|C<3>,1|H<1>,1|S<4>} +1LG O15 O(CC[6a]N) +1LG C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){2|Cl<1>,1|C<3>} +1LG C18 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SN[6]OO){1|H<1>,2|C<3>} +1LG C19 C[6a](C[6a]C[6a]Cl)2(H){1|S<4>,2|C<3>} +1LG CL20 Cl(C[6a]C[6a]2) +1LG S21 S(C[6a]C[6a]2)(N[6]C[6]2)(O)2 +1LG N23 N[6](C[6]C[6]HH)2(SC[6a]OO){1|O<2>,4|H<1>} +1LG O24 O(SC[6a]N[6]O) +1LG O25 O(SC[6a]N[6]O) +1LG CL26 Cl(C[6a]C[6a]2) +1LG C27 C[6](C[6]O[6]HH)(N[6]C[6]S)(H)2{1|C<4>,2|H<1>} +1LG C29 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<4>,1|S<4>,2|H<1>} +1LG C30 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<4>,1|S<4>,2|H<1>} +1LG O31 O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +1LG H41 H(C[6]C[5a,6]C[6]H) +1LG H42 H(C[6]C[5a,6]C[6]H) +1LG H81 H(C[6]C[5a,6]C[6]H) +1LG H82 H(C[6]C[5a,6]C[6]H) +1LG H281 H(C[6]C[6]N[6]H) +1LG H282 H(C[6]C[6]N[6]H) +1LG H91 H(C[6]C[6]2H) +1LG H92 H(C[6]C[6]2H) +1LG H10 H(NC[5a]C) +1LG H121 H(C[6]C[6]2H) +1LG H122 H(C[6]C[6]2H) +1LG H16 H(C[6a]C[6a]2) +1LG H19 H(C[6a]C[6a]2) +1LG H271 H(C[6]C[6]N[6]H) +1LG H272 H(C[6]C[6]N[6]H) +1LG H291 H(C[6]C[6]O[6]H) +1LG H292 H(C[6]C[6]O[6]H) +1LG H301 H(C[6]C[6]O[6]H) +1LG H302 H(C[6]C[6]O[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1LG C4 C1 SINGLE n 1.497 0.0100 1.497 0.0100 -1LG C4 C9 SINGLE n 1.530 0.0100 1.530 0.0100 -1LG C5 C2 DOUBLE y 1.385 0.0200 1.385 0.0200 -1LG C5 S7 SINGLE y 1.695 0.0200 1.695 0.0200 -1LG C5 N10 SINGLE n 1.377 0.0194 1.377 0.0194 -1LG C6 C2 SINGLE n 1.420 0.0100 1.420 0.0100 -1LG C6 N11 TRIPLE n 1.149 0.0200 1.149 0.0200 -1LG C8 C3 SINGLE n 1.476 0.0100 1.476 0.0100 -1LG C8 C12 SINGLE n 1.521 0.0176 1.521 0.0176 -1LG C13 N10 SINGLE n 1.360 0.0157 1.360 0.0157 -1LG C13 C14 SINGLE n 1.500 0.0100 1.500 0.0100 -1LG C13 O15 DOUBLE n 1.221 0.0100 1.221 0.0100 -1LG C17 C14 DOUBLE y 1.387 0.0100 1.387 0.0100 -1LG C17 C19 SINGLE y 1.388 0.0100 1.388 0.0100 -1LG C17 CL20 SINGLE n 1.737 0.0100 1.737 0.0100 -1LG C22 C18 SINGLE y 1.396 0.0100 1.396 0.0100 -1LG C22 C19 DOUBLE y 1.383 0.0100 1.383 0.0100 -1LG C22 CL26 SINGLE n 1.732 0.0100 1.732 0.0100 -1LG C28 N23 SINGLE n 1.474 0.0100 1.474 0.0100 -1LG C28 C30 SINGLE n 1.506 0.0100 1.506 0.0100 -1LG C1 C2 SINGLE y 1.375 0.0154 1.375 0.0154 -1LG C1 C3 DOUBLE y 1.347 0.0200 1.347 0.0200 -1LG C3 S7 SINGLE y 1.695 0.0200 1.695 0.0200 -1LG C9 C12 SINGLE n 1.511 0.0200 1.511 0.0200 -1LG C14 C16 SINGLE y 1.396 0.0100 1.396 0.0100 -1LG C16 C18 DOUBLE y 1.391 0.0120 1.391 0.0120 -1LG C18 S21 SINGLE n 1.768 0.0100 1.768 0.0100 -1LG S21 N23 SINGLE n 1.642 0.0100 1.642 0.0100 -1LG S21 O24 DOUBLE n 1.429 0.0100 1.429 0.0100 -1LG S21 O25 DOUBLE n 1.429 0.0100 1.429 0.0100 -1LG N23 C27 SINGLE n 1.474 0.0100 1.474 0.0100 -1LG C27 C29 SINGLE n 1.506 0.0100 1.506 0.0100 -1LG C29 O31 SINGLE n 1.424 0.0100 1.424 0.0100 -1LG C30 O31 SINGLE n 1.424 0.0100 1.424 0.0100 -1LG C4 H41 SINGLE n 1.089 0.0100 0.990 0.0116 -1LG C4 H42 SINGLE n 1.089 0.0100 0.990 0.0116 -1LG C8 H81 SINGLE n 1.089 0.0100 0.979 0.0169 -1LG C8 H82 SINGLE n 1.089 0.0100 0.979 0.0169 -1LG C28 H281 SINGLE n 1.089 0.0100 0.974 0.0100 -1LG C28 H282 SINGLE n 1.089 0.0100 0.974 0.0100 -1LG C9 H91 SINGLE n 1.089 0.0100 0.991 0.0137 -1LG C9 H92 SINGLE n 1.089 0.0100 0.991 0.0137 -1LG N10 H10 SINGLE n 1.016 0.0100 0.873 0.0200 -1LG C12 H121 SINGLE n 1.089 0.0100 0.989 0.0138 -1LG C12 H122 SINGLE n 1.089 0.0100 0.989 0.0138 -1LG C16 H16 SINGLE n 1.082 0.0130 0.930 0.0100 -1LG C19 H19 SINGLE n 1.082 0.0130 0.930 0.0100 -1LG C27 H271 SINGLE n 1.089 0.0100 0.974 0.0100 -1LG C27 H272 SINGLE n 1.089 0.0100 0.974 0.0100 -1LG C29 H291 SINGLE n 1.089 0.0100 0.974 0.0100 -1LG C29 H292 SINGLE n 1.089 0.0100 0.974 0.0100 -1LG C30 H301 SINGLE n 1.089 0.0100 0.974 0.0100 -1LG C30 H302 SINGLE n 1.089 0.0100 0.974 0.0100 +1LG C4 C1 SINGLE n 1.503 0.0100 1.503 0.0100 +1LG C4 C9 SINGLE n 1.519 0.0129 1.519 0.0129 +1LG C5 C2 DOUBLE y 1.384 0.0143 1.384 0.0143 +1LG C5 S7 SINGLE y 1.727 0.0100 1.727 0.0100 +1LG C5 N10 SINGLE n 1.386 0.0128 1.386 0.0128 +1LG C6 C2 SINGLE n 1.422 0.0100 1.422 0.0100 +1LG C6 N11 TRIPLE n 1.143 0.0100 1.143 0.0100 +1LG C8 C3 SINGLE n 1.500 0.0100 1.500 0.0100 +1LG C8 C12 SINGLE n 1.516 0.0162 1.516 0.0162 +1LG C13 N10 SINGLE n 1.362 0.0100 1.362 0.0100 +1LG C13 C14 SINGLE n 1.497 0.0100 1.497 0.0100 +1LG C13 O15 DOUBLE n 1.220 0.0100 1.220 0.0100 +1LG C17 C14 DOUBLE y 1.387 0.0100 1.387 0.0100 +1LG C17 C19 SINGLE y 1.384 0.0100 1.384 0.0100 +1LG C17 CL20 SINGLE n 1.736 0.0176 1.736 0.0176 +1LG C22 C18 SINGLE y 1.391 0.0115 1.391 0.0115 +1LG C22 C19 DOUBLE y 1.381 0.0100 1.381 0.0100 +1LG C22 CL26 SINGLE n 1.735 0.0184 1.735 0.0184 +1LG C28 N23 SINGLE n 1.473 0.0100 1.473 0.0100 +1LG C28 C30 SINGLE n 1.506 0.0112 1.506 0.0112 +1LG C1 C2 SINGLE y 1.436 0.0100 1.436 0.0100 +1LG C1 C3 DOUBLE y 1.358 0.0100 1.358 0.0100 +1LG C3 S7 SINGLE y 1.735 0.0100 1.735 0.0100 +1LG C9 C12 SINGLE n 1.500 0.0200 1.500 0.0200 +1LG C14 C16 SINGLE y 1.392 0.0100 1.392 0.0100 +1LG C16 C18 DOUBLE y 1.387 0.0149 1.387 0.0149 +1LG C18 S21 SINGLE n 1.760 0.0145 1.760 0.0145 +1LG S21 N23 SINGLE n 1.643 0.0100 1.643 0.0100 +1LG S21 O24 DOUBLE n 1.429 0.0100 1.429 0.0100 +1LG S21 O25 DOUBLE n 1.429 0.0100 1.429 0.0100 +1LG N23 C27 SINGLE n 1.473 0.0100 1.473 0.0100 +1LG C27 C29 SINGLE n 1.506 0.0112 1.506 0.0112 +1LG C29 O31 SINGLE n 1.422 0.0144 1.422 0.0144 +1LG C30 O31 SINGLE n 1.422 0.0144 1.422 0.0144 +1LG C4 H41 SINGLE n 1.092 0.0100 0.976 0.0100 +1LG C4 H42 SINGLE n 1.092 0.0100 0.976 0.0100 +1LG C8 H81 SINGLE n 1.092 0.0100 0.974 0.0100 +1LG C8 H82 SINGLE n 1.092 0.0100 0.974 0.0100 +1LG C28 H281 SINGLE n 1.092 0.0100 0.979 0.0167 +1LG C28 H282 SINGLE n 1.092 0.0100 0.979 0.0167 +1LG C9 H91 SINGLE n 1.092 0.0100 0.981 0.0140 +1LG C9 H92 SINGLE n 1.092 0.0100 0.981 0.0140 +1LG N10 H10 SINGLE n 1.013 0.0120 0.852 0.0190 +1LG C12 H121 SINGLE n 1.092 0.0100 0.973 0.0132 +1LG C12 H122 SINGLE n 1.092 0.0100 0.973 0.0132 +1LG C16 H16 SINGLE n 1.085 0.0150 0.944 0.0125 +1LG C19 H19 SINGLE n 1.085 0.0150 0.939 0.0167 +1LG C27 H271 SINGLE n 1.092 0.0100 0.979 0.0167 +1LG C27 H272 SINGLE n 1.092 0.0100 0.979 0.0167 +1LG C29 H291 SINGLE n 1.092 0.0100 0.979 0.0170 +1LG C29 H292 SINGLE n 1.092 0.0100 0.979 0.0170 +1LG C30 H301 SINGLE n 1.092 0.0100 0.979 0.0170 +1LG C30 H302 SINGLE n 1.092 0.0100 0.979 0.0170 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -141,102 +197,103 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1LG C1 C4 C9 110.474 1.50 -1LG C1 C4 H41 109.627 1.50 -1LG C1 C4 H42 109.627 1.50 -1LG C9 C4 H41 109.544 1.50 -1LG C9 C4 H42 109.544 1.50 -1LG H41 C4 H42 108.067 1.50 -1LG C2 C5 S7 108.156 3.00 -1LG C2 C5 N10 129.864 2.73 -1LG S7 C5 N10 121.980 3.00 -1LG C2 C6 N11 178.257 1.50 -1LG C3 C8 C12 108.123 1.50 -1LG C3 C8 H81 109.983 1.50 -1LG C3 C8 H82 109.983 1.50 -1LG C12 C8 H81 109.739 1.50 -1LG C12 C8 H82 109.739 1.50 -1LG H81 C8 H82 108.071 1.50 -1LG N10 C13 C14 116.259 1.50 -1LG N10 C13 O15 122.627 1.50 -1LG C14 C13 O15 121.114 1.50 -1LG C14 C17 C19 121.679 1.50 -1LG C14 C17 CL20 120.884 1.50 -1LG C19 C17 CL20 117.437 1.50 -1LG C18 C22 C19 120.731 1.50 -1LG C18 C22 CL26 121.671 1.50 -1LG C19 C22 CL26 117.598 1.50 -1LG N23 C28 C30 108.366 1.50 -1LG N23 C28 H281 110.025 1.50 -1LG N23 C28 H282 110.025 1.50 -1LG C30 C28 H281 110.011 1.50 -1LG C30 C28 H282 110.011 1.50 -1LG H281 C28 H282 108.374 1.50 -1LG C4 C1 C2 130.925 2.34 -1LG C4 C1 C3 121.448 1.50 -1LG C2 C1 C3 107.627 1.55 -1LG C5 C2 C6 126.489 3.00 -1LG C5 C2 C1 107.906 1.50 -1LG C6 C2 C1 125.605 2.25 -1LG C8 C3 C1 128.673 2.02 -1LG C8 C3 S7 123.171 3.00 -1LG C1 C3 S7 108.156 3.00 -1LG C5 S7 C3 108.156 3.00 -1LG C4 C9 C12 110.898 1.50 -1LG C4 C9 H91 109.610 1.51 -1LG C4 C9 H92 109.610 1.51 -1LG C12 C9 H91 109.066 1.50 -1LG C12 C9 H92 109.066 1.50 -1LG H91 C9 H92 107.960 1.50 -1LG C5 N10 C13 125.179 2.40 -1LG C5 N10 H10 116.273 2.55 -1LG C13 N10 H10 118.548 1.72 -1LG C8 C12 C9 112.309 2.44 -1LG C8 C12 H121 109.015 1.50 -1LG C8 C12 H122 109.015 1.50 -1LG C9 C12 H121 109.066 1.50 -1LG C9 C12 H122 109.066 1.50 -1LG H121 C12 H122 107.960 1.50 -1LG C13 C14 C17 121.920 1.50 -1LG C13 C14 C16 120.039 2.89 -1LG C17 C14 C16 118.041 1.50 -1LG C14 C16 C18 120.619 1.50 -1LG C14 C16 H16 119.388 1.50 -1LG C18 C16 H16 119.994 1.50 -1LG C22 C18 C16 118.901 1.50 -1LG C22 C18 S21 120.454 1.50 -1LG C16 C18 S21 120.645 1.50 -1LG C17 C19 C22 120.030 1.50 -1LG C17 C19 H19 120.123 1.50 -1LG C22 C19 H19 119.847 1.50 -1LG C18 S21 N23 107.501 1.50 -1LG C18 S21 O24 107.830 1.50 -1LG C18 S21 O25 107.830 1.50 -1LG N23 S21 O24 106.552 1.50 -1LG N23 S21 O25 106.552 1.50 -1LG O24 S21 O25 119.764 1.50 -1LG C28 N23 S21 116.463 1.50 -1LG C28 N23 C27 112.437 1.50 -1LG S21 N23 C27 116.463 1.50 -1LG N23 C27 C29 108.366 1.50 -1LG N23 C27 H271 110.025 1.50 -1LG N23 C27 H272 110.025 1.50 -1LG C29 C27 H271 110.011 1.50 -1LG C29 C27 H272 110.011 1.50 -1LG H271 C27 H272 108.374 1.50 -1LG C27 C29 O31 111.284 1.50 -1LG C27 C29 H291 109.378 1.50 -1LG C27 C29 H292 109.378 1.50 -1LG O31 C29 H291 109.195 1.50 -1LG O31 C29 H292 109.195 1.50 -1LG H291 C29 H292 108.175 1.50 -1LG C28 C30 O31 111.284 1.50 -1LG C28 C30 H301 109.378 1.50 -1LG C28 C30 H302 109.378 1.50 -1LG O31 C30 H301 109.195 1.50 -1LG O31 C30 H302 109.195 1.50 -1LG H301 C30 H302 108.175 1.50 -1LG C29 O31 C30 109.829 1.50 +1LG C1 C4 C9 111.344 1.50 +1LG C1 C4 H41 109.350 1.50 +1LG C1 C4 H42 109.350 1.50 +1LG C9 C4 H41 109.508 1.50 +1LG C9 C4 H42 109.508 1.50 +1LG H41 C4 H42 108.010 1.50 +1LG C2 C5 S7 110.428 1.50 +1LG C2 C5 N10 127.026 3.00 +1LG S7 C5 N10 122.545 1.50 +1LG C2 C6 N11 180.000 3.00 +1LG C3 C8 C12 109.644 1.50 +1LG C3 C8 H81 109.680 1.50 +1LG C3 C8 H82 109.680 1.50 +1LG C12 C8 H81 109.794 1.50 +1LG C12 C8 H82 109.794 1.50 +1LG H81 C8 H82 108.285 1.50 +1LG N10 C13 C14 116.787 2.51 +1LG N10 C13 O15 120.848 1.50 +1LG C14 C13 O15 122.365 1.50 +1LG C14 C17 C19 121.655 1.50 +1LG C14 C17 CL20 120.841 1.50 +1LG C19 C17 CL20 117.504 1.50 +1LG C18 C22 C19 120.828 1.50 +1LG C18 C22 CL26 121.521 1.50 +1LG C19 C22 CL26 117.651 1.50 +1LG N23 C28 C30 108.759 1.50 +1LG N23 C28 H281 109.684 1.50 +1LG N23 C28 H282 109.684 1.50 +1LG C30 C28 H281 110.056 1.50 +1LG C30 C28 H282 110.056 1.50 +1LG H281 C28 H282 108.410 1.50 +1LG C4 C1 C2 125.877 1.50 +1LG C4 C1 C3 121.797 1.50 +1LG C2 C1 C3 112.326 1.50 +1LG C5 C2 C6 122.926 1.50 +1LG C5 C2 C1 112.669 1.50 +1LG C6 C2 C1 124.405 1.50 +1LG C8 C3 C1 125.819 1.50 +1LG C8 C3 S7 121.216 1.50 +1LG C1 C3 S7 112.965 1.50 +1LG C5 S7 C3 91.612 1.50 +1LG C4 C9 C12 112.705 3.00 +1LG C4 C9 H91 109.029 1.50 +1LG C4 C9 H92 109.029 1.50 +1LG C12 C9 H91 109.044 1.50 +1LG C12 C9 H92 109.044 1.50 +1LG H91 C9 H92 107.918 1.50 +1LG C5 N10 C13 124.791 1.50 +1LG C5 N10 H10 117.100 1.50 +1LG C13 N10 H10 118.110 3.00 +1LG C8 C12 C9 112.913 3.00 +1LG C8 C12 H121 108.934 1.50 +1LG C8 C12 H122 108.934 1.50 +1LG C9 C12 H121 109.044 1.50 +1LG C9 C12 H122 109.044 1.50 +1LG H121 C12 H122 107.918 1.50 +1LG C13 C14 C17 122.484 1.50 +1LG C13 C14 C16 119.287 3.00 +1LG C17 C14 C16 118.229 1.50 +1LG C14 C16 C18 120.812 1.50 +1LG C14 C16 H16 119.273 1.50 +1LG C18 C16 H16 119.914 1.50 +1LG C22 C18 C16 119.375 1.50 +1LG C22 C18 S21 120.255 1.50 +1LG C16 C18 S21 120.370 1.50 +1LG C17 C19 C22 119.100 1.50 +1LG C17 C19 H19 120.501 1.50 +1LG C22 C19 H19 120.399 1.50 +1LG C18 S21 N23 107.268 2.13 +1LG C18 S21 O24 107.980 1.50 +1LG C18 S21 O25 107.980 1.50 +1LG N23 S21 O24 106.573 1.50 +1LG N23 S21 O25 106.573 1.50 +1LG O24 S21 O25 119.769 1.50 +1LG C28 N23 S21 116.409 1.50 +1LG C28 N23 C27 111.783 1.50 +1LG S21 N23 C27 116.409 1.50 +1LG N23 C27 C29 108.759 1.50 +1LG N23 C27 H271 109.684 1.50 +1LG N23 C27 H272 109.684 1.50 +1LG C29 C27 H271 110.056 1.50 +1LG C29 C27 H272 110.056 1.50 +1LG H271 C27 H272 108.410 1.50 +1LG C27 C29 O31 111.330 1.50 +1LG C27 C29 H291 109.500 1.50 +1LG C27 C29 H292 109.500 1.50 +1LG O31 C29 H291 109.192 1.50 +1LG O31 C29 H292 109.192 1.50 +1LG H291 C29 H292 108.237 1.54 +1LG C28 C30 O31 111.330 1.50 +1LG C28 C30 H301 109.500 1.50 +1LG C28 C30 H302 109.500 1.50 +1LG O31 C30 H301 109.192 1.50 +1LG O31 C30 H302 109.192 1.50 +1LG H301 C30 H302 108.237 1.54 +1LG C29 O31 C30 109.840 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -247,34 +304,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1LG sp3_sp3_46 C1 C4 C9 C12 180.000 10.0 3 -1LG sp2_sp3_4 C2 C1 C4 C9 180.000 10.0 6 -1LG const_34 C8 C3 S7 C5 180.000 10.0 2 -1LG sp3_sp3_10 C8 C12 C9 C4 60.000 10.0 3 -1LG const_11 C13 C14 C16 C18 180.000 10.0 2 -1LG const_14 C14 C16 C18 S21 180.000 10.0 2 -1LG sp2_sp3_13 C22 C18 S21 O24 150.000 10.0 6 -1LG const_36 N10 C5 S7 C3 180.000 10.0 2 -1LG sp2_sp2_1 C2 C5 N10 C13 180.000 5.0 2 -1LG const_28 C6 C2 C5 N10 0.000 10.0 2 -1LG sp3_sp3_68 C28 N23 S21 O24 180.000 10.0 3 -1LG sp3_sp3_26 C29 C27 N23 S21 60.000 10.0 3 -1LG sp3_sp3_31 N23 C27 C29 O31 60.000 10.0 3 -1LG sp3_sp3_40 C27 C29 O31 C30 -60.000 10.0 3 -1LG sp3_sp3_43 C28 C30 O31 C29 60.000 10.0 3 -1LG other_tor_1 N11 C6 C2 C5 90.000 10.0 1 -1LG sp2_sp3_7 C1 C3 C8 C12 0.000 10.0 6 -1LG sp3_sp3_1 C9 C12 C8 C3 -60.000 10.0 3 -1LG sp2_sp2_7 O15 C13 N10 C5 0.000 5.0 2 -1LG sp2_sp2_9 N10 C13 C14 C17 180.000 5.0 2 -1LG const_sp2_sp2_8 C13 C14 C17 CL20 0.000 5.0 2 -1LG const_39 CL20 C17 C19 C22 180.000 10.0 2 -1LG const_20 S21 C18 C22 CL26 0.000 10.0 2 -1LG const_22 C17 C19 C22 CL26 180.000 10.0 2 -1LG sp3_sp3_20 C30 C28 N23 S21 180.000 10.0 3 -1LG sp3_sp3_55 N23 C28 C30 O31 180.000 10.0 3 -1LG const_sp2_sp2_1 C4 C1 C3 C8 0.000 5.0 2 -1LG const_32 C4 C1 C2 C6 0.000 10.0 2 +1LG sp3_sp3_1 C1 C4 C9 C12 180.000 10.0 3 +1LG sp2_sp3_1 C2 C1 C4 C9 180.000 20.0 6 +1LG const_0 C8 C3 S7 C5 180.000 0.0 1 +1LG sp3_sp3_2 C8 C12 C9 C4 60.000 10.0 3 +1LG const_1 C13 C14 C16 C18 180.000 0.0 1 +1LG const_2 C14 C16 C18 S21 180.000 0.0 1 +1LG sp2_sp3_2 C22 C18 S21 O24 150.000 20.0 6 +1LG const_3 N10 C5 S7 C3 180.000 0.0 1 +1LG sp2_sp2_1 C2 C5 N10 C13 180.000 5.0 2 +1LG const_4 C6 C2 C5 N10 0.000 0.0 1 +1LG sp3_sp3_3 C28 N23 S21 O24 180.000 10.0 3 +1LG sp3_sp3_4 C29 C27 N23 S21 60.000 10.0 3 +1LG sp3_sp3_5 N23 C27 C29 O31 60.000 10.0 3 +1LG sp3_sp3_6 C27 C29 O31 C30 -60.000 10.0 3 +1LG sp3_sp3_7 C28 C30 O31 C29 60.000 10.0 3 +1LG sp2_sp3_3 C1 C3 C8 C12 0.000 20.0 6 +1LG sp3_sp3_8 C9 C12 C8 C3 -60.000 10.0 3 +1LG sp2_sp2_2 O15 C13 N10 C5 0.000 5.0 2 +1LG sp2_sp2_3 N10 C13 C14 C17 180.000 5.0 2 +1LG const_5 C13 C14 C17 CL20 0.000 0.0 1 +1LG const_6 CL20 C17 C19 C22 180.000 0.0 1 +1LG const_7 S21 C18 C22 CL26 0.000 0.0 1 +1LG const_8 C17 C19 C22 CL26 180.000 0.0 1 +1LG sp3_sp3_9 C30 C28 N23 S21 180.000 10.0 3 +1LG sp3_sp3_10 N23 C28 C30 O31 180.000 10.0 3 +1LG const_9 C4 C1 C3 C8 0.000 0.0 1 +1LG const_10 C4 C1 C2 C6 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -283,61 +340,93 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1LG chir_1 S21 O24 O25 N23 both -1LG chir_2 N23 S21 C28 C27 both +1LG chir_1 S21 O24 O25 N23 both +1LG chir_2 N23 S21 C28 C27 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1LG plan-1 C1 0.020 -1LG plan-1 C2 0.020 -1LG plan-1 C3 0.020 -1LG plan-1 C4 0.020 -1LG plan-1 C5 0.020 -1LG plan-1 C6 0.020 -1LG plan-1 C8 0.020 -1LG plan-1 N10 0.020 -1LG plan-1 S7 0.020 -1LG plan-2 C13 0.020 -1LG plan-2 C14 0.020 -1LG plan-2 C16 0.020 -1LG plan-2 C17 0.020 -1LG plan-2 C18 0.020 -1LG plan-2 C19 0.020 -1LG plan-2 C22 0.020 -1LG plan-2 CL20 0.020 -1LG plan-2 CL26 0.020 -1LG plan-2 H16 0.020 -1LG plan-2 H19 0.020 -1LG plan-2 S21 0.020 -1LG plan-3 C13 0.020 -1LG plan-3 C14 0.020 -1LG plan-3 N10 0.020 -1LG plan-3 O15 0.020 -1LG plan-4 C13 0.020 -1LG plan-4 C5 0.020 -1LG plan-4 H10 0.020 -1LG plan-4 N10 0.020 +1LG plan-1 C1 0.020 +1LG plan-1 C2 0.020 +1LG plan-1 C3 0.020 +1LG plan-1 C4 0.020 +1LG plan-1 C5 0.020 +1LG plan-1 C6 0.020 +1LG plan-1 C8 0.020 +1LG plan-1 N10 0.020 +1LG plan-1 S7 0.020 +1LG plan-2 C13 0.020 +1LG plan-2 C14 0.020 +1LG plan-2 C16 0.020 +1LG plan-2 C17 0.020 +1LG plan-2 C18 0.020 +1LG plan-2 C19 0.020 +1LG plan-2 C22 0.020 +1LG plan-2 CL20 0.020 +1LG plan-2 CL26 0.020 +1LG plan-2 H16 0.020 +1LG plan-2 H19 0.020 +1LG plan-2 S21 0.020 +1LG plan-3 C13 0.020 +1LG plan-3 C14 0.020 +1LG plan-3 N10 0.020 +1LG plan-3 O15 0.020 +1LG plan-4 C13 0.020 +1LG plan-4 C5 0.020 +1LG plan-4 H10 0.020 +1LG plan-4 N10 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1LG ring-1 C4 NO +1LG ring-1 C8 NO +1LG ring-1 C1 NO +1LG ring-1 C3 NO +1LG ring-1 C9 NO +1LG ring-1 C12 NO +1LG ring-2 C5 YES +1LG ring-2 C1 YES +1LG ring-2 C2 YES +1LG ring-2 C3 YES +1LG ring-2 S7 YES +1LG ring-3 C17 YES +1LG ring-3 C22 YES +1LG ring-3 C14 YES +1LG ring-3 C16 YES +1LG ring-3 C18 YES +1LG ring-3 C19 YES +1LG ring-4 C28 NO +1LG ring-4 N23 NO +1LG ring-4 C27 NO +1LG ring-4 C29 NO +1LG ring-4 C30 NO +1LG ring-4 O31 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1LG SMILES ACDLabs 10.04 O=S(=O)(N1CCOCC1)c2cc(c(Cl)cc2Cl)C(=O)Nc3sc4c(c3C#N)CCCC4 -1LG SMILES_CANONICAL CACTVS 3.341 Clc1cc(Cl)c(cc1C(=O)Nc2sc3CCCCc3c2C#N)[S](=O)(=O)N4CCOCC4 -1LG SMILES CACTVS 3.341 Clc1cc(Cl)c(cc1C(=O)Nc2sc3CCCCc3c2C#N)[S](=O)(=O)N4CCOCC4 -1LG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(c(cc(c1S(=O)(=O)N2CCOCC2)Cl)Cl)C(=O)Nc3c(c4c(s3)CCCC4)C#N -1LG SMILES "OpenEye OEToolkits" 1.5.0 c1c(c(cc(c1S(=O)(=O)N2CCOCC2)Cl)Cl)C(=O)Nc3c(c4c(s3)CCCC4)C#N -1LG InChI InChI 1.03 InChI=1S/C20H19Cl2N3O4S2/c21-15-10-16(22)18(31(27,28)25-5-7-29-8-6-25)9-13(15)19(26)24-20-14(11-23)12-3-1-2-4-17(12)30-20/h9-10H,1-8H2,(H,24,26) -1LG InChIKey InChI 1.03 JMCVGASJAJMFPN-UHFFFAOYSA-N +1LG SMILES ACDLabs 10.04 "O=S(=O)(N1CCOCC1)c2cc(c(Cl)cc2Cl)C(=O)Nc3sc4c(c3C#N)CCCC4" +1LG SMILES_CANONICAL CACTVS 3.341 "Clc1cc(Cl)c(cc1C(=O)Nc2sc3CCCCc3c2C#N)[S](=O)(=O)N4CCOCC4" +1LG SMILES CACTVS 3.341 "Clc1cc(Cl)c(cc1C(=O)Nc2sc3CCCCc3c2C#N)[S](=O)(=O)N4CCOCC4" +1LG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(c(cc(c1S(=O)(=O)N2CCOCC2)Cl)Cl)C(=O)Nc3c(c4c(s3)CCCC4)C#N" +1LG SMILES "OpenEye OEToolkits" 1.5.0 "c1c(c(cc(c1S(=O)(=O)N2CCOCC2)Cl)Cl)C(=O)Nc3c(c4c(s3)CCCC4)C#N" +1LG InChI InChI 1.03 "InChI=1S/C20H19Cl2N3O4S2/c21-15-10-16(22)18(31(27,28)25-5-7-29-8-6-25)9-13(15)19(26)24-20-14(11-23)12-3-1-2-4-17(12)30-20/h9-10H,1-8H2,(H,24,26)" +1LG InChIKey InChI 1.03 JMCVGASJAJMFPN-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1LG acedrg 243 "dictionary generator" -1LG acedrg_database 11 "data source" -1LG rdkit 2017.03.2 "Chemoinformatics tool" -1LG refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1LG acedrg 326 "dictionary generator" +1LG acedrg_database 12 "data source" +1LG rdkit 2023.03.3 "Chemoinformatics tool" +1LG servalcat 0.4.120 'optimization tool' diff --git a/1/1M6.cif b/1/1M6.cif index 8562097f0..b344407cb 100644 --- a/1/1M6.cif +++ b/1/1M6.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,126 +7,180 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1M6 1M6 "3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxo-1',2,3,5'-tetrahydrospiro[chromene-4,4'-imidazol]-6-yl]benzonitrile" NON-POLYMER 47 27 . -# +1M6 1M6 "3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxo-1',2,3,5'-tetrahydrospiro[chromene-4,4'-imidazol]-6-yl]benzonitrile" NON-POLYMER 47 27 . + data_comp_1M6 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1M6 C1 C CR6 0 26.988 15.338 9.213 -1M6 C2 C CR16 0 27.602 14.080 9.172 -1M6 C3 C CR16 0 26.880 12.952 8.848 -1M6 C4 C CR66 0 25.522 13.063 8.558 -1M6 C5 C CR66 0 24.872 14.297 8.577 -1M6 C6 C CR16 0 25.625 15.429 8.917 -1M6 O7 O O2 0 24.881 11.889 8.244 -1M6 C8 C CT 0 23.403 11.805 8.279 -1M6 C9 C CH2 0 22.806 13.092 7.696 -1M6 C10 C CT 0 23.390 14.394 8.267 -1M6 C11 C CR5 0 23.053 15.557 7.314 -1M6 N12 N NT 0 22.135 16.348 7.964 -1M6 C13 C CR5 0 21.994 15.885 9.273 -1M6 N14 N NRD5 0 22.663 14.785 9.493 -1M6 C15 C CR6 0 27.774 16.551 9.561 -1M6 C16 C CH3 0 21.558 17.566 7.400 -1M6 N17 N NH2 0 21.259 16.484 10.244 -1M6 C18 C CR16 0 27.304 17.459 10.512 -1M6 C19 C CR6 0 28.041 18.599 10.839 -1M6 C20 C CR16 0 29.260 18.839 10.216 -1M6 C21 C CR16 0 29.734 17.948 9.275 -1M6 C22 C CR16 0 29.000 16.817 8.951 -1M6 O23 O O 0 23.514 15.741 6.205 -1M6 C24 C CH3 0 23.051 10.600 7.422 -1M6 C25 C CH3 0 22.977 11.564 9.720 -1M6 C26 C CSP 0 27.538 19.526 11.824 -1M6 N27 N NSP 0 27.118 20.294 12.568 -1M6 H1 H H 0 28.521 14.009 9.370 -1M6 H2 H H 0 27.302 12.112 8.823 -1M6 H3 H H 0 25.205 16.280 8.945 -1M6 H4 H H 0 21.837 13.082 7.856 -1M6 H5 H H 0 22.946 13.082 6.724 -1M6 H6 H H 0 20.672 17.706 7.768 -1M6 H7 H H 0 21.496 17.481 6.436 -1M6 H8 H H 0 22.122 18.324 7.621 -1M6 H9 H H 0 21.223 16.124 11.034 -1M6 H10 H H 0 20.832 17.219 10.076 -1M6 H11 H H 0 26.477 17.298 10.935 -1M6 H12 H H 0 29.763 19.605 10.432 -1M6 H13 H H 0 30.563 18.109 8.850 -1M6 H14 H H 0 29.336 16.214 8.305 -1M6 H15 H H 0 23.306 10.767 6.500 -1M6 H16 H H 0 22.094 10.437 7.465 -1M6 H17 H H 0 23.525 9.818 7.749 -1M6 H18 H H 0 22.015 11.671 9.797 -1M6 H19 H H 0 23.418 12.200 10.306 -1M6 H20 H H 0 23.222 10.663 9.986 +1M6 C1 C1 C CR6 0 26.999 15.330 9.200 +1M6 C2 C2 C CR16 0 27.583 14.057 9.215 +1M6 C3 C3 C CR16 0 26.856 12.926 8.909 +1M6 C4 C4 C CR66 0 25.508 13.042 8.606 +1M6 C5 C5 C CR66 0 24.865 14.284 8.614 +1M6 C6 C6 C CR16 0 25.623 15.403 8.939 +1M6 O7 O7 O O 0 24.873 11.851 8.335 +1M6 C8 C8 C CT 0 23.420 11.775 8.188 +1M6 C9 C9 C CH2 0 22.814 13.093 7.697 +1M6 C10 C10 C CT 0 23.392 14.385 8.290 +1M6 C11 C11 C CR5 0 23.052 15.606 7.394 +1M6 N12 N12 N NH0 0 22.228 16.425 8.116 +1M6 C13 C13 C CR5 0 22.040 15.862 9.378 +1M6 N14 N14 N N20 0 22.668 14.727 9.529 +1M6 C15 C15 C CR6 0 27.789 16.550 9.563 +1M6 C16 C16 C CH3 0 21.667 17.678 7.610 +1M6 N17 N17 N NH2 0 21.308 16.343 10.418 +1M6 C18 C18 C CR16 0 27.233 17.590 10.317 +1M6 C19 C19 C CR6 0 27.980 18.708 10.676 +1M6 C20 C20 C CR16 0 29.317 18.806 10.328 +1M6 C21 C21 C CR16 0 29.897 17.780 9.612 +1M6 C22 C22 C CR16 0 29.153 16.659 9.261 +1M6 O23 O23 O O 0 23.441 15.810 6.259 +1M6 C24 C24 C CH3 0 23.261 10.656 7.160 +1M6 C25 C25 C CH3 0 22.908 11.328 9.557 +1M6 C26 C26 C CSP 0 27.349 19.768 11.425 +1M6 N27 N27 N NSP 0 26.850 20.609 12.017 +1M6 H1 H1 H H 0 28.503 13.965 9.412 +1M6 H2 H2 H H 0 27.267 12.081 8.902 +1M6 H3 H3 H H 0 25.208 16.250 8.930 +1M6 H4 H4 H H 0 21.844 13.080 7.857 +1M6 H5 H5 H H 0 22.951 13.163 6.726 +1M6 H6 H6 H H 0 20.858 17.891 8.099 +1M6 H7 H7 H H 0 21.457 17.583 6.668 +1M6 H8 H8 H H 0 22.312 18.392 7.726 +1M6 H9 H9 H H 0 21.271 15.888 11.164 +1M6 H10 H10 H H 0 20.877 17.098 10.355 +1M6 H11 H11 H H 0 26.322 17.548 10.565 +1M6 H12 H12 H H 0 29.826 19.562 10.573 +1M6 H13 H13 H H 0 30.811 17.834 9.367 +1M6 H14 H14 H H 0 29.570 15.979 8.757 +1M6 H15 H15 H H 0 22.318 10.455 7.032 +1M6 H16 H16 H H 0 23.719 9.857 7.470 +1M6 H17 H17 H H 0 23.647 10.932 6.312 +1M6 H18 H18 H H 0 23.387 10.532 9.844 +1M6 H19 H19 H H 0 21.958 11.133 9.507 +1M6 H20 H20 H H 0 23.055 12.036 10.205 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1M6 C1 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>} +1M6 C2 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]2)(H){1|H<1>,1|O<2>,3|C<3>} +1M6 C3 C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(H){2|C<3>,2|C<4>} +1M6 C4 C[6,6a](C[6,6a]C[5,6]C[6a])(C[6a]C[6a]H)(O[6]C[6]){1|N<2>,2|C<3>,2|H<1>,3|C<4>} +1M6 C5 C[6,6a](C[5,6]C[5]C[6]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|C<4>,1|N<3>,1|O<1>,3|C<3>,3|H<1>} +1M6 C6 C[6a](C[6,6a]C[6,6a]C[5,6])(C[6a]C[6a]2)(H){1|C<4>,1|H<1>,1|N<2>,1|O<2>,4|C<3>} +1M6 O7 O[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC){1|C<4>,2|C<3>,3|H<1>} +1M6 C8 C[6](C[6]C[5,6]HH)(O[6]C[6,6a])(CH3)2{1|N<2>,3|C<3>} +1M6 C9 C[6](C[5,6]C[6,6a]C[5]N[5])(C[6]O[6]CC)(H)2{1|N<3>,1|O<1>,3|C<3>} +1M6 C10 C[5,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(C[5]N[5]O)(N[5]C[5]){1|H<1>,1|N<3>,1|O<2>,2|C<3>,3|C<4>} +1M6 C11 C[5](C[5,6]C[6,6a]C[6]N[5])(N[5]C[5]C)(O){1|C<4>,1|N<3>,2|C<3>,2|H<1>} +1M6 N12 N[5](C[5]C[5,6]O)(C[5]N[5]N)(CH3){1|C<3>,1|C<4>} +1M6 C13 C[5](N[5]C[5,6])(N[5]C[5]C)(NHH){1|C<3>,1|C<4>,1|O<1>} +1M6 N14 N[5](C[5,6]C[6,6a]C[5]C[6])(C[5]N[5]N){1|O<1>,2|C<3>,2|C<4>,2|H<1>} +1M6 C15 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<2>,3|C<3>,3|H<1>} +1M6 C16 C(N[5]C[5]2)(H)3 +1M6 N17 N(C[5]N[5]2)(H)2 +1M6 C18 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +1M6 C19 C[6a](C[6a]C[6a]H)2(CN){1|H<1>,2|C<3>} +1M6 C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +1M6 C21 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|C<3>} +1M6 C22 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +1M6 O23 O(C[5]C[5,6]N[5]) +1M6 C24 C(C[6]C[6]O[6]C)(H)3 +1M6 C25 C(C[6]C[6]O[6]C)(H)3 +1M6 C26 C(C[6a]C[6a]2)(N) +1M6 N27 N(CC[6a]) +1M6 H1 H(C[6a]C[6a]2) +1M6 H2 H(C[6a]C[6,6a]C[6a]) +1M6 H3 H(C[6a]C[6,6a]C[6a]) +1M6 H4 H(C[6]C[5,6]C[6]H) +1M6 H5 H(C[6]C[5,6]C[6]H) +1M6 H6 H(CN[5]HH) +1M6 H7 H(CN[5]HH) +1M6 H8 H(CN[5]HH) +1M6 H9 H(NC[5]H) +1M6 H10 H(NC[5]H) +1M6 H11 H(C[6a]C[6a]2) +1M6 H12 H(C[6a]C[6a]2) +1M6 H13 H(C[6a]C[6a]2) +1M6 H14 H(C[6a]C[6a]2) +1M6 H15 H(CC[6]HH) +1M6 H16 H(CC[6]HH) +1M6 H17 H(CC[6]HH) +1M6 H18 H(CC[6]HH) +1M6 H19 H(CC[6]HH) +1M6 H20 H(CC[6]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1M6 C11 O23 DOUBLE n 1.215 0.0100 1.215 0.0100 -1M6 C8 C24 SINGLE n 1.520 0.0100 1.520 0.0100 -1M6 C11 N12 SINGLE n 1.378 0.0133 1.378 0.0133 -1M6 C10 C11 SINGLE n 1.542 0.0150 1.542 0.0150 -1M6 N12 C16 SINGLE n 1.460 0.0106 1.460 0.0106 -1M6 C8 C9 SINGLE n 1.529 0.0100 1.529 0.0100 -1M6 C9 C10 SINGLE n 1.527 0.0134 1.527 0.0134 -1M6 O7 C8 SINGLE n 1.474 0.0153 1.474 0.0153 -1M6 C4 O7 SINGLE n 1.371 0.0100 1.371 0.0100 -1M6 N12 C13 SINGLE n 1.390 0.0200 1.390 0.0200 -1M6 C8 C25 SINGLE n 1.520 0.0100 1.520 0.0100 -1M6 C5 C10 SINGLE n 1.508 0.0128 1.508 0.0128 -1M6 C10 N14 SINGLE n 1.470 0.0200 1.470 0.0200 -1M6 C4 C5 DOUBLE y 1.388 0.0100 1.388 0.0100 -1M6 C3 C4 SINGLE y 1.391 0.0100 1.391 0.0100 -1M6 C5 C6 SINGLE y 1.394 0.0100 1.394 0.0100 -1M6 C2 C3 DOUBLE y 1.376 0.0100 1.376 0.0100 -1M6 C1 C6 DOUBLE y 1.393 0.0100 1.393 0.0100 -1M6 C21 C22 DOUBLE y 1.384 0.0100 1.384 0.0100 -1M6 C15 C22 SINGLE y 1.392 0.0100 1.392 0.0100 -1M6 C1 C2 SINGLE y 1.398 0.0100 1.398 0.0100 -1M6 C1 C15 SINGLE n 1.485 0.0100 1.485 0.0100 -1M6 C20 C21 SINGLE y 1.377 0.0100 1.377 0.0100 -1M6 C13 N14 DOUBLE n 1.293 0.0200 1.293 0.0200 -1M6 C13 N17 SINGLE n 1.351 0.0200 1.351 0.0200 -1M6 C15 C18 DOUBLE y 1.392 0.0100 1.392 0.0100 -1M6 C19 C20 DOUBLE y 1.386 0.0100 1.386 0.0100 -1M6 C18 C19 SINGLE y 1.393 0.0100 1.393 0.0100 -1M6 C19 C26 SINGLE n 1.443 0.0100 1.443 0.0100 -1M6 C26 N27 TRIPLE n 1.149 0.0200 1.149 0.0200 -1M6 C2 H1 SINGLE n 1.082 0.0130 0.943 0.0100 -1M6 C3 H2 SINGLE n 1.082 0.0130 0.940 0.0155 -1M6 C6 H3 SINGLE n 1.082 0.0130 0.949 0.0196 -1M6 C9 H4 SINGLE n 1.089 0.0100 0.982 0.0103 -1M6 C9 H5 SINGLE n 1.089 0.0100 0.982 0.0103 -1M6 C16 H6 SINGLE n 1.089 0.0100 0.970 0.0148 -1M6 C16 H7 SINGLE n 1.089 0.0100 0.970 0.0148 -1M6 C16 H8 SINGLE n 1.089 0.0100 0.970 0.0148 -1M6 N17 H9 SINGLE n 1.016 0.0100 0.868 0.0200 -1M6 N17 H10 SINGLE n 1.016 0.0100 0.868 0.0200 -1M6 C18 H11 SINGLE n 1.082 0.0130 0.942 0.0131 -1M6 C20 H12 SINGLE n 1.082 0.0130 0.941 0.0168 -1M6 C21 H13 SINGLE n 1.082 0.0130 0.945 0.0124 -1M6 C22 H14 SINGLE n 1.082 0.0130 0.945 0.0170 -1M6 C24 H15 SINGLE n 1.089 0.0100 0.971 0.0171 -1M6 C24 H16 SINGLE n 1.089 0.0100 0.971 0.0171 -1M6 C24 H17 SINGLE n 1.089 0.0100 0.971 0.0171 -1M6 C25 H18 SINGLE n 1.089 0.0100 0.971 0.0171 -1M6 C25 H19 SINGLE n 1.089 0.0100 0.971 0.0171 -1M6 C25 H20 SINGLE n 1.089 0.0100 0.971 0.0171 +1M6 C11 O23 DOUBLE n 1.215 0.0100 1.215 0.0100 +1M6 C8 C24 SINGLE n 1.520 0.0100 1.520 0.0100 +1M6 C11 N12 SINGLE n 1.364 0.0101 1.364 0.0101 +1M6 C10 C11 SINGLE n 1.553 0.0100 1.553 0.0100 +1M6 N12 C16 SINGLE n 1.460 0.0100 1.460 0.0100 +1M6 C8 C9 SINGLE n 1.522 0.0100 1.522 0.0100 +1M6 C9 C10 SINGLE n 1.529 0.0100 1.529 0.0100 +1M6 O7 C8 SINGLE n 1.456 0.0115 1.456 0.0115 +1M6 C4 O7 SINGLE n 1.371 0.0100 1.371 0.0100 +1M6 N12 C13 SINGLE n 1.365 0.0200 1.365 0.0200 +1M6 C8 C25 SINGLE n 1.520 0.0100 1.520 0.0100 +1M6 C5 C10 SINGLE n 1.503 0.0106 1.503 0.0106 +1M6 C10 N14 SINGLE n 1.476 0.0100 1.476 0.0100 +1M6 C4 C5 DOUBLE y 1.395 0.0100 1.395 0.0100 +1M6 C3 C4 SINGLE y 1.390 0.0100 1.390 0.0100 +1M6 C5 C6 SINGLE y 1.384 0.0100 1.384 0.0100 +1M6 C2 C3 DOUBLE y 1.382 0.0100 1.382 0.0100 +1M6 C1 C6 DOUBLE y 1.394 0.0106 1.394 0.0106 +1M6 C21 C22 DOUBLE y 1.390 0.0151 1.390 0.0151 +1M6 C15 C22 SINGLE y 1.393 0.0106 1.393 0.0106 +1M6 C1 C2 SINGLE y 1.396 0.0100 1.396 0.0100 +1M6 C1 C15 SINGLE n 1.484 0.0100 1.484 0.0100 +1M6 C20 C21 SINGLE y 1.382 0.0121 1.382 0.0121 +1M6 C13 N14 DOUBLE n 1.292 0.0200 1.292 0.0200 +1M6 C13 N17 SINGLE n 1.345 0.0200 1.345 0.0200 +1M6 C15 C18 DOUBLE y 1.392 0.0106 1.392 0.0106 +1M6 C19 C20 DOUBLE y 1.390 0.0127 1.390 0.0127 +1M6 C18 C19 SINGLE y 1.391 0.0100 1.391 0.0100 +1M6 C19 C26 SINGLE n 1.443 0.0100 1.443 0.0100 +1M6 C26 N27 TRIPLE n 1.143 0.0104 1.143 0.0104 +1M6 C2 H1 SINGLE n 1.085 0.0150 0.946 0.0100 +1M6 C3 H2 SINGLE n 1.085 0.0150 0.939 0.0140 +1M6 C6 H3 SINGLE n 1.085 0.0150 0.945 0.0189 +1M6 C9 H4 SINGLE n 1.092 0.0100 0.981 0.0162 +1M6 C9 H5 SINGLE n 1.092 0.0100 0.981 0.0162 +1M6 C16 H6 SINGLE n 1.092 0.0100 0.969 0.0154 +1M6 C16 H7 SINGLE n 1.092 0.0100 0.969 0.0154 +1M6 C16 H8 SINGLE n 1.092 0.0100 0.969 0.0154 +1M6 N17 H9 SINGLE n 1.013 0.0120 0.873 0.0200 +1M6 N17 H10 SINGLE n 1.013 0.0120 0.873 0.0200 +1M6 C18 H11 SINGLE n 1.085 0.0150 0.946 0.0103 +1M6 C20 H12 SINGLE n 1.085 0.0150 0.943 0.0163 +1M6 C21 H13 SINGLE n 1.085 0.0150 0.948 0.0134 +1M6 C22 H14 SINGLE n 1.085 0.0150 0.945 0.0176 +1M6 C24 H15 SINGLE n 1.092 0.0100 0.970 0.0184 +1M6 C24 H16 SINGLE n 1.092 0.0100 0.970 0.0184 +1M6 C24 H17 SINGLE n 1.092 0.0100 0.970 0.0184 +1M6 C25 H18 SINGLE n 1.092 0.0100 0.970 0.0184 +1M6 C25 H19 SINGLE n 1.092 0.0100 0.970 0.0184 +1M6 C25 H20 SINGLE n 1.092 0.0100 0.970 0.0184 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -135,93 +188,94 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1M6 C6 C1 C2 118.620 1.50 -1M6 C6 C1 C15 120.727 1.50 -1M6 C2 C1 C15 120.653 1.50 -1M6 C3 C2 C1 121.057 1.50 -1M6 C3 C2 H1 119.833 1.50 -1M6 C1 C2 H1 119.109 1.50 -1M6 C4 C3 C2 119.752 1.50 -1M6 C4 C3 H2 120.138 1.50 -1M6 C2 C3 H2 120.110 1.50 -1M6 O7 C4 C5 122.167 1.50 -1M6 O7 C4 C3 116.187 1.50 -1M6 C5 C4 C3 121.646 1.50 -1M6 C10 C5 C4 120.984 1.99 -1M6 C10 C5 C6 121.082 1.92 -1M6 C4 C5 C6 117.934 1.50 -1M6 C5 C6 C1 120.989 1.50 -1M6 C5 C6 H3 119.523 1.50 -1M6 C1 C6 H3 119.487 1.50 -1M6 C8 O7 C4 118.317 1.84 -1M6 C24 C8 C9 111.495 2.04 -1M6 C24 C8 O7 106.548 2.65 -1M6 C24 C8 C25 110.618 1.50 -1M6 C9 C8 O7 107.655 2.13 -1M6 C9 C8 C25 111.495 2.04 -1M6 O7 C8 C25 106.548 2.65 -1M6 C8 C9 C10 111.476 2.14 -1M6 C8 C9 H4 108.638 1.50 -1M6 C8 C9 H5 108.638 1.50 -1M6 C10 C9 H4 109.008 1.50 -1M6 C10 C9 H5 109.008 1.50 -1M6 H4 C9 H5 107.954 1.50 -1M6 C11 C10 C9 112.355 3.00 -1M6 C11 C10 C5 111.132 2.98 -1M6 C11 C10 N14 104.364 2.32 -1M6 C9 C10 C5 111.900 1.78 -1M6 C9 C10 N14 110.720 2.31 -1M6 C5 C10 N14 110.138 2.12 -1M6 O23 C11 N12 125.776 1.50 -1M6 O23 C11 C10 125.994 1.50 -1M6 N12 C11 C10 108.230 1.50 -1M6 C11 N12 C16 122.508 1.50 -1M6 C11 N12 C13 109.935 2.71 -1M6 C16 N12 C13 122.606 2.27 -1M6 N12 C13 N14 113.261 2.45 -1M6 N12 C13 N17 124.190 2.40 -1M6 N14 C13 N17 122.550 2.18 -1M6 C10 N14 C13 107.969 2.01 -1M6 C22 C15 C1 121.191 1.50 -1M6 C22 C15 C18 118.122 1.50 -1M6 C1 C15 C18 120.687 1.52 -1M6 N12 C16 H6 109.525 1.50 -1M6 N12 C16 H7 109.525 1.50 -1M6 N12 C16 H8 109.525 1.50 -1M6 H6 C16 H7 109.462 1.50 -1M6 H6 C16 H8 109.462 1.50 -1M6 H7 C16 H8 109.462 1.50 -1M6 C13 N17 H9 119.559 2.47 -1M6 C13 N17 H10 119.559 2.47 -1M6 H9 N17 H10 120.883 2.04 -1M6 C15 C18 C19 120.634 1.50 -1M6 C15 C18 H11 119.354 1.50 -1M6 C19 C18 H11 120.012 1.50 -1M6 C20 C19 C18 119.836 1.50 -1M6 C20 C19 C26 120.157 1.50 -1M6 C18 C19 C26 120.007 1.50 -1M6 C21 C20 C19 119.658 1.50 -1M6 C21 C20 H12 119.931 1.50 -1M6 C19 C20 H12 120.411 1.50 -1M6 C22 C21 C20 120.393 1.50 -1M6 C22 C21 H13 119.797 1.50 -1M6 C20 C21 H13 119.810 1.50 -1M6 C21 C22 C15 121.358 1.50 -1M6 C21 C22 H14 119.400 1.50 -1M6 C15 C22 H14 119.242 1.50 -1M6 C8 C24 H15 109.663 1.50 -1M6 C8 C24 H16 109.663 1.50 -1M6 C8 C24 H17 109.663 1.50 -1M6 H15 C24 H16 109.372 1.50 -1M6 H15 C24 H17 109.372 1.50 -1M6 H16 C24 H17 109.372 1.50 -1M6 C8 C25 H18 109.663 1.50 -1M6 C8 C25 H19 109.663 1.50 -1M6 C8 C25 H20 109.663 1.50 -1M6 H18 C25 H19 109.372 1.50 -1M6 H18 C25 H20 109.372 1.50 -1M6 H19 C25 H20 109.372 1.50 -1M6 C19 C26 N27 177.968 1.50 +1M6 C6 C1 C2 118.626 1.50 +1M6 C6 C1 C15 120.724 1.91 +1M6 C2 C1 C15 120.650 1.78 +1M6 C3 C2 C1 121.546 1.50 +1M6 C3 C2 H1 119.140 1.50 +1M6 C1 C2 H1 119.309 1.50 +1M6 C4 C3 C2 119.679 1.50 +1M6 C4 C3 H2 119.817 1.50 +1M6 C2 C3 H2 120.505 1.50 +1M6 O7 C4 C5 122.108 1.50 +1M6 O7 C4 C3 116.206 1.75 +1M6 C5 C4 C3 121.686 1.50 +1M6 C10 C5 C4 120.855 3.00 +1M6 C10 C5 C6 121.397 3.00 +1M6 C4 C5 C6 117.748 1.50 +1M6 C5 C6 C1 120.721 1.50 +1M6 C5 C6 H3 119.700 1.50 +1M6 C1 C6 H3 119.579 1.50 +1M6 C8 O7 C4 117.545 1.50 +1M6 C24 C8 C9 110.928 2.78 +1M6 C24 C8 O7 106.423 3.00 +1M6 C24 C8 C25 110.415 1.50 +1M6 C9 C8 O7 108.295 3.00 +1M6 C9 C8 C25 110.928 2.78 +1M6 O7 C8 C25 106.423 3.00 +1M6 C8 C9 C10 111.389 3.00 +1M6 C8 C9 H4 108.797 1.50 +1M6 C8 C9 H5 108.797 1.50 +1M6 C10 C9 H4 108.737 3.00 +1M6 C10 C9 H5 108.737 3.00 +1M6 H4 C9 H5 107.946 1.50 +1M6 C11 C10 C9 112.736 1.50 +1M6 C11 C10 C5 110.705 3.00 +1M6 C11 C10 N14 103.825 1.50 +1M6 C9 C10 C5 111.126 3.00 +1M6 C9 C10 N14 111.024 3.00 +1M6 C5 C10 N14 109.955 3.00 +1M6 O23 C11 N12 124.686 1.50 +1M6 O23 C11 C10 126.914 1.50 +1M6 N12 C11 C10 108.401 1.50 +1M6 C11 N12 C16 124.135 1.50 +1M6 C11 N12 C13 110.127 3.00 +1M6 C16 N12 C13 125.738 3.00 +1M6 N12 C13 N14 111.721 3.00 +1M6 N12 C13 N17 125.451 3.00 +1M6 N14 C13 N17 122.828 3.00 +1M6 C10 N14 C13 107.976 3.00 +1M6 C22 C15 C1 121.338 1.50 +1M6 C22 C15 C18 117.914 1.50 +1M6 C1 C15 C18 120.747 2.79 +1M6 N12 C16 H6 109.479 1.50 +1M6 N12 C16 H7 109.479 1.50 +1M6 N12 C16 H8 109.479 1.50 +1M6 H6 C16 H7 109.447 1.93 +1M6 H6 C16 H8 109.447 1.93 +1M6 H7 C16 H8 109.447 1.93 +1M6 C13 N17 H9 119.525 3.00 +1M6 C13 N17 H10 119.525 3.00 +1M6 H9 N17 H10 120.950 3.00 +1M6 C15 C18 C19 120.825 1.50 +1M6 C15 C18 H11 119.279 1.50 +1M6 C19 C18 H11 119.896 1.50 +1M6 C20 C19 C18 120.612 1.50 +1M6 C20 C19 C26 120.013 1.50 +1M6 C18 C19 C26 119.371 1.50 +1M6 C21 C20 C19 119.288 1.50 +1M6 C21 C20 H12 120.142 1.50 +1M6 C19 C20 H12 120.571 1.50 +1M6 C22 C21 C20 120.266 1.50 +1M6 C22 C21 H13 119.861 1.50 +1M6 C20 C21 H13 119.873 1.50 +1M6 C21 C22 C15 121.100 1.50 +1M6 C21 C22 H14 119.524 1.50 +1M6 C15 C22 H14 119.376 1.50 +1M6 C8 C24 H15 109.589 1.50 +1M6 C8 C24 H16 109.589 1.50 +1M6 C8 C24 H17 109.589 1.50 +1M6 H15 C24 H16 109.419 1.50 +1M6 H15 C24 H17 109.419 1.50 +1M6 H16 C24 H17 109.419 1.50 +1M6 C8 C25 H18 109.589 1.50 +1M6 C8 C25 H19 109.589 1.50 +1M6 C8 C25 H20 109.589 1.50 +1M6 H18 C25 H19 109.419 1.50 +1M6 H18 C25 H20 109.419 1.50 +1M6 H19 C25 H20 109.419 1.50 +1M6 C19 C26 N27 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -232,34 +286,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1M6 const_41 C6 C1 C2 C3 0.000 10.0 2 -1M6 sp2_sp2_13 C6 C1 C15 C22 180.000 5.0 2 -1M6 const_21 C2 C1 C6 C5 0.000 10.0 2 -1M6 sp2_sp2_4 O23 C11 N12 C16 0.000 5.0 2 -1M6 sp2_sp2_8 N17 C13 N12 C16 0.000 5.0 2 -1M6 sp2_sp3_13 C11 N12 C16 H6 150.000 10.0 6 -1M6 sp2_sp2_10 N17 C13 N14 C10 180.000 5.0 2 -1M6 sp2_sp2_17 N12 C13 N17 H9 180.000 5.0 2 -1M6 const_45 C22 C15 C18 C19 0.000 10.0 2 -1M6 const_sp2_sp2_3 C1 C15 C22 C21 180.000 5.0 2 -1M6 const_18 C15 C18 C19 C26 180.000 10.0 2 -1M6 const_15 C26 C19 C20 C21 180.000 10.0 2 -1M6 other_tor_1 N27 C26 C19 C20 90.000 10.0 1 -1M6 const_sp2_sp2_9 C19 C20 C21 C22 0.000 5.0 2 -1M6 const_37 C1 C2 C3 C4 0.000 10.0 2 -1M6 const_sp2_sp2_5 C20 C21 C22 C15 0.000 5.0 2 -1M6 const_34 C2 C3 C4 O7 180.000 10.0 2 -1M6 const_29 O7 C4 C5 C10 0.000 10.0 2 -1M6 sp2_sp2_11 C5 C4 O7 C8 0.000 5.0 2 -1M6 const_27 C10 C5 C6 C1 180.000 10.0 2 -1M6 sp2_sp3_8 C4 C5 C10 C11 120.000 10.0 6 -1M6 sp3_sp3_3 C24 C8 O7 C4 180.000 10.0 3 -1M6 sp3_sp3_24 H15 C24 C8 C25 60.000 10.0 3 -1M6 sp3_sp3_33 H18 C25 C8 C24 60.000 10.0 3 -1M6 sp3_sp3_7 C24 C8 C9 C10 -60.000 10.0 3 -1M6 sp3_sp3_16 C11 C10 C9 C8 180.000 10.0 3 -1M6 sp2_sp3_5 O23 C11 C10 C9 -60.000 10.0 6 -1M6 sp2_sp3_19 C13 N14 C10 C11 0.000 10.0 6 +1M6 const_0 C6 C1 C2 C3 0.000 0.0 1 +1M6 sp2_sp2_1 C6 C1 C15 C22 180.000 5.0 2 +1M6 const_1 C2 C1 C6 C5 0.000 0.0 1 +1M6 sp2_sp2_2 O23 C11 N12 C16 0.000 5.0 1 +1M6 sp2_sp2_3 N17 C13 N12 C16 0.000 5.0 1 +1M6 sp2_sp3_1 C11 N12 C16 H6 150.000 20.0 6 +1M6 sp2_sp2_4 N17 C13 N14 C10 180.000 5.0 1 +1M6 sp2_sp2_5 N12 C13 N17 H9 180.000 5.0 2 +1M6 const_2 C22 C15 C18 C19 0.000 0.0 1 +1M6 const_3 C1 C15 C22 C21 180.000 0.0 1 +1M6 const_4 C15 C18 C19 C26 180.000 0.0 1 +1M6 const_5 C26 C19 C20 C21 180.000 0.0 1 +1M6 const_6 C19 C20 C21 C22 0.000 0.0 1 +1M6 const_7 C1 C2 C3 C4 0.000 0.0 1 +1M6 const_8 C20 C21 C22 C15 0.000 0.0 1 +1M6 const_9 C2 C3 C4 O7 180.000 0.0 1 +1M6 const_10 O7 C4 C5 C10 0.000 0.0 1 +1M6 sp2_sp2_6 C5 C4 O7 C8 0.000 5.0 1 +1M6 const_11 C10 C5 C6 C1 180.000 0.0 1 +1M6 sp2_sp3_2 C4 C5 C10 C11 120.000 20.0 6 +1M6 sp2_sp3_3 C24 C8 O7 C4 180.000 20.0 3 +1M6 sp3_sp3_1 H15 C24 C8 C25 60.000 10.0 3 +1M6 sp3_sp3_2 H18 C25 C8 C24 60.000 10.0 3 +1M6 sp3_sp3_3 C24 C8 C9 C10 -60.000 10.0 3 +1M6 sp3_sp3_4 C11 C10 C9 C8 180.000 10.0 3 +1M6 sp2_sp3_4 O23 C11 C10 C9 -60.000 20.0 6 +1M6 sp2_sp3_5 C13 N14 C10 C11 0.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -268,68 +322,104 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1M6 chir_1 C8 O7 C9 C24 both -1M6 chir_2 C10 N14 C11 C5 negative +1M6 chir_1 C10 N14 C11 C5 negative +1M6 chir_2 C8 O7 C9 C24 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1M6 plan-1 C1 0.020 -1M6 plan-1 C10 0.020 -1M6 plan-1 C15 0.020 -1M6 plan-1 C2 0.020 -1M6 plan-1 C3 0.020 -1M6 plan-1 C4 0.020 -1M6 plan-1 C5 0.020 -1M6 plan-1 C6 0.020 -1M6 plan-1 H1 0.020 -1M6 plan-1 H2 0.020 -1M6 plan-1 H3 0.020 -1M6 plan-1 O7 0.020 -1M6 plan-2 C1 0.020 -1M6 plan-2 C15 0.020 -1M6 plan-2 C18 0.020 -1M6 plan-2 C19 0.020 -1M6 plan-2 C20 0.020 -1M6 plan-2 C21 0.020 -1M6 plan-2 C22 0.020 -1M6 plan-2 C26 0.020 -1M6 plan-2 H11 0.020 -1M6 plan-2 H12 0.020 -1M6 plan-2 H13 0.020 -1M6 plan-2 H14 0.020 -1M6 plan-3 C10 0.020 -1M6 plan-3 C11 0.020 -1M6 plan-3 N12 0.020 -1M6 plan-3 O23 0.020 -1M6 plan-4 C13 0.020 -1M6 plan-4 N12 0.020 -1M6 plan-4 N14 0.020 -1M6 plan-4 N17 0.020 -1M6 plan-5 C13 0.020 -1M6 plan-5 H10 0.020 -1M6 plan-5 H9 0.020 -1M6 plan-5 N17 0.020 +1M6 plan-1 C1 0.020 +1M6 plan-1 C10 0.020 +1M6 plan-1 C15 0.020 +1M6 plan-1 C2 0.020 +1M6 plan-1 C3 0.020 +1M6 plan-1 C4 0.020 +1M6 plan-1 C5 0.020 +1M6 plan-1 C6 0.020 +1M6 plan-1 H1 0.020 +1M6 plan-1 H2 0.020 +1M6 plan-1 H3 0.020 +1M6 plan-1 O7 0.020 +1M6 plan-2 C1 0.020 +1M6 plan-2 C15 0.020 +1M6 plan-2 C18 0.020 +1M6 plan-2 C19 0.020 +1M6 plan-2 C20 0.020 +1M6 plan-2 C21 0.020 +1M6 plan-2 C22 0.020 +1M6 plan-2 C26 0.020 +1M6 plan-2 H11 0.020 +1M6 plan-2 H12 0.020 +1M6 plan-2 H13 0.020 +1M6 plan-2 H14 0.020 +1M6 plan-3 C10 0.020 +1M6 plan-3 C11 0.020 +1M6 plan-3 N12 0.020 +1M6 plan-3 O23 0.020 +1M6 plan-4 C11 0.020 +1M6 plan-4 C13 0.020 +1M6 plan-4 C16 0.020 +1M6 plan-4 N12 0.020 +1M6 plan-5 C13 0.020 +1M6 plan-5 N12 0.020 +1M6 plan-5 N14 0.020 +1M6 plan-5 N17 0.020 +1M6 plan-6 C13 0.020 +1M6 plan-6 H10 0.020 +1M6 plan-6 H9 0.020 +1M6 plan-6 N17 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1M6 ring-1 C1 YES +1M6 ring-1 C2 YES +1M6 ring-1 C3 YES +1M6 ring-1 C4 YES +1M6 ring-1 C5 YES +1M6 ring-1 C6 YES +1M6 ring-2 C10 NO +1M6 ring-2 C11 NO +1M6 ring-2 N12 NO +1M6 ring-2 C13 NO +1M6 ring-2 N14 NO +1M6 ring-3 C15 YES +1M6 ring-3 C18 YES +1M6 ring-3 C19 YES +1M6 ring-3 C20 YES +1M6 ring-3 C21 YES +1M6 ring-3 C22 YES +1M6 ring-4 C4 NO +1M6 ring-4 C5 NO +1M6 ring-4 O7 NO +1M6 ring-4 C8 NO +1M6 ring-4 C9 NO +1M6 ring-4 C10 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1M6 SMILES ACDLabs 12.01 N#Cc1cccc(c1)c4ccc3OC(CC2(N=C(N(C2=O)C)N)c3c4)(C)C -1M6 InChI InChI 1.03 InChI=1S/C21H20N4O2/c1-20(2)12-21(18(26)25(3)19(23)24-21)16-10-15(7-8-17(16)27-20)14-6-4-5-13(9-14)11-22/h4-10H,12H2,1-3H3,(H2,23,24)/t21-/m1/s1 -1M6 InChIKey InChI 1.03 LASIJFPKQNWUQE-OAQYLSRUSA-N -1M6 SMILES_CANONICAL CACTVS 3.370 CN1C(=N[C@@]2(CC(C)(C)Oc3ccc(cc23)c4cccc(c4)C#N)C1=O)N -1M6 SMILES CACTVS 3.370 CN1C(=N[C]2(CC(C)(C)Oc3ccc(cc23)c4cccc(c4)C#N)C1=O)N -1M6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CC1(C[C@@]2(c3cc(ccc3O1)c4cccc(c4)C#N)C(=O)N(C(=N2)N)C)C -1M6 SMILES "OpenEye OEToolkits" 1.7.6 CC1(CC2(c3cc(ccc3O1)c4cccc(c4)C#N)C(=O)N(C(=N2)N)C)C +1M6 SMILES ACDLabs 12.01 "N#Cc1cccc(c1)c4ccc3OC(CC2(N=C(N(C2=O)C)N)c3c4)(C)C" +1M6 InChI InChI 1.03 "InChI=1S/C21H20N4O2/c1-20(2)12-21(18(26)25(3)19(23)24-21)16-10-15(7-8-17(16)27-20)14-6-4-5-13(9-14)11-22/h4-10H,12H2,1-3H3,(H2,23,24)/t21-/m1/s1" +1M6 InChIKey InChI 1.03 LASIJFPKQNWUQE-OAQYLSRUSA-N +1M6 SMILES_CANONICAL CACTVS 3.370 "CN1C(=N[C@@]2(CC(C)(C)Oc3ccc(cc23)c4cccc(c4)C#N)C1=O)N" +1M6 SMILES CACTVS 3.370 "CN1C(=N[C]2(CC(C)(C)Oc3ccc(cc23)c4cccc(c4)C#N)C1=O)N" +1M6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1(C[C@@]2(c3cc(ccc3O1)c4cccc(c4)C#N)C(=O)N(C(=N2)N)C)C" +1M6 SMILES "OpenEye OEToolkits" 1.7.6 "CC1(CC2(c3cc(ccc3O1)c4cccc(c4)C#N)C(=O)N(C(=N2)N)C)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1M6 acedrg 243 "dictionary generator" -1M6 acedrg_database 11 "data source" -1M6 rdkit 2017.03.2 "Chemoinformatics tool" -1M6 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1M6 acedrg 326 "dictionary generator" +1M6 acedrg_database 12 "data source" +1M6 rdkit 2023.03.3 "Chemoinformatics tool" +1M6 servalcat 0.4.120 'optimization tool' diff --git a/1/1OB.cif b/1/1OB.cif index 48c3774a6..2465181df 100644 --- a/1/1OB.cif +++ b/1/1OB.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,118 +7,168 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1OB 1OB 5-(4-cyanobenzyl)-N-(4-fluorophenyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide NON-POLYMER 43 29 . -# +1OB 1OB "5-(4-cyanobenzyl)-N-(4-fluorophenyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide" NON-POLYMER 43 29 . + data_comp_1OB -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1OB C1 C CR16 0 -19.687 -35.662 5.280 -1OB C2 C CR16 0 -20.705 -36.582 5.241 -1OB C3 C CR6 0 -21.989 -36.177 4.896 -1OB C4 C CR16 0 -22.234 -34.844 4.593 -1OB C5 C CR16 0 -21.191 -33.932 4.638 -1OB C6 C CR6 0 -19.904 -34.322 4.982 -1OB C7 C CH2 0 -18.767 -33.317 5.028 -1OB C8 C CR6 0 -18.226 -32.964 3.664 -1OB C9 C CR16 0 -18.085 -31.614 3.267 -1OB C10 C CR6 0 -17.583 -31.321 2.013 -1OB N11 N NT 0 -17.240 -32.388 1.208 -1OB C12 C CR56 0 -17.393 -33.676 1.639 -1OB N13 N NRD6 0 -17.873 -34.038 2.848 -1OB C14 C CR5 0 -16.957 -34.494 0.596 -1OB C15 C CR15 0 -16.563 -33.594 -0.418 -1OB N16 N NRD5 0 -16.730 -32.327 -0.057 -1OB C17 C C 0 -16.909 -35.965 0.535 -1OB O18 O O 0 -16.555 -36.535 -0.492 -1OB N19 N NH1 0 -17.274 -36.617 1.664 -1OB C20 C CR6 0 -18.308 -37.569 1.822 -1OB C21 C CR16 0 -18.062 -38.726 2.554 -1OB C22 C CR16 0 -19.060 -39.676 2.726 -1OB C23 C CR6 0 -20.287 -39.447 2.162 -1OB C24 C CR16 0 -20.568 -38.320 1.435 -1OB C25 C CR16 0 -19.568 -37.371 1.266 -1OB F26 F F 0 -21.267 -40.377 2.329 -1OB O27 O OH1 0 -17.434 -30.042 1.590 -1OB C28 C CSP 0 -23.063 -37.138 4.854 -1OB N29 N NSP 0 -23.888 -37.936 4.797 -1OB H1 H H 0 -18.819 -35.945 5.515 -1OB H2 H H 0 -20.530 -37.483 5.449 -1OB H3 H H 0 -23.099 -34.559 4.358 -1OB H4 H H 0 -21.359 -33.027 4.432 -1OB H5 H H 0 -18.044 -33.687 5.575 -1OB H6 H H 0 -19.089 -32.504 5.468 -1OB H7 H H 0 -18.335 -30.924 3.856 -1OB H9 H H 0 -16.220 -33.847 -1.255 -1OB H10 H H 0 -16.812 -36.432 2.383 -1OB H11 H H 0 -17.214 -38.866 2.934 -1OB H12 H H 0 -18.897 -40.459 3.219 -1OB H13 H H 0 -21.420 -38.190 1.060 -1OB H14 H H 0 -19.744 -36.593 0.771 -1OB H8 H H 0 -17.974 -29.431 1.865 +1OB C1 C1 C CR16 0 -18.706 -35.115 5.869 +1OB C2 C2 C CR16 0 -19.085 -36.402 6.157 +1OB C3 C3 C CR6 0 -20.335 -36.855 5.765 +1OB C4 C4 C CR16 0 -21.197 -36.006 5.088 +1OB C5 C5 C CR16 0 -20.797 -34.714 4.807 +1OB C6 C6 C CR6 0 -19.549 -34.243 5.192 +1OB C7 C7 C CH2 0 -19.115 -32.820 4.882 +1OB C8 C8 C CR6 0 -18.223 -32.665 3.670 +1OB C9 C9 C CR16 0 -17.418 -31.575 3.487 +1OB C10 C10 C CR6 0 -16.624 -31.473 2.329 +1OB N11 N11 N NH0 0 -16.681 -32.493 1.366 +1OB C12 C12 C CR56 0 -17.483 -33.583 1.563 +1OB N13 N13 N N20 0 -18.236 -33.690 2.697 +1OB C14 C14 C CR5 0 -17.322 -34.441 0.455 +1OB C15 C15 C CR15 0 -16.442 -33.794 -0.395 +1OB N16 N16 N N20 0 -16.034 -32.632 0.154 +1OB C17 C17 C C 0 -17.997 -35.731 0.178 +1OB O18 O18 O O 0 -17.962 -36.220 -0.943 +1OB N19 N19 N NH1 0 -18.649 -36.326 1.220 +1OB C20 C20 C CR6 0 -19.662 -37.325 1.239 +1OB C21 C21 C CR16 0 -19.839 -38.032 2.424 +1OB C22 C22 C CR16 0 -20.798 -39.027 2.522 +1OB C23 C23 C CR6 0 -21.559 -39.310 1.425 +1OB C24 C24 C CR16 0 -21.414 -38.652 0.238 +1OB C25 C25 C CR16 0 -20.449 -37.663 0.141 +1OB F26 F26 F F 0 -22.500 -40.289 1.518 +1OB O27 O27 O OH1 0 -15.809 -30.430 2.093 +1OB C28 C28 C CSP 0 -20.739 -38.204 6.063 +1OB N29 N29 N NSP 0 -21.059 -39.276 6.299 +1OB H1 H1 H H 0 -17.853 -34.813 6.139 +1OB H2 H2 H H 0 -18.494 -36.974 6.618 +1OB H3 H3 H H 0 -22.049 -36.306 4.818 +1OB H4 H4 H H 0 -21.386 -34.137 4.345 +1OB H5 H5 H H 0 -19.924 -32.263 4.746 +1OB H6 H6 H H 0 -18.637 -32.459 5.673 +1OB H7 H7 H H 0 -17.397 -30.890 4.141 +1OB H9 H9 H H 0 -16.141 -34.130 -1.223 +1OB H10 H10 H H 0 -18.393 -36.067 2.013 +1OB H11 H11 H H 0 -19.310 -37.826 3.174 +1OB H12 H12 H H 0 -20.921 -39.497 3.326 +1OB H13 H13 H H 0 -21.952 -38.870 -0.501 +1OB H14 H14 H H 0 -20.348 -37.196 -0.668 +1OB H8 H8 H H 0 -15.817 -29.838 2.721 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1OB C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +1OB C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +1OB C3 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +1OB C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +1OB C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +1OB C6 C[6a](C[6a]C[6a]H)2(CC[6]HH){1|C<3>,2|H<1>} +1OB C7 C(C[6]C[6]N[6])(C[6a]C[6a]2)(H)2 +1OB C8 C[6](N[6]C[5a,6])(C[6]C[6]H)(CC[6a]HH){1|C<3>,1|N<3>,1|O<2>} +1OB C9 C[6](C[6]N[5a,6]O)(C[6]N[6]C)(H){1|C<3>,1|N<2>} +1OB C10 C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(OH){1|C<4>,1|N<2>,2|C<3>} +1OB N11 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]O){2|C<3>,2|H<1>} +1OB C12 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]){1|C<3>,1|C<4>,1|H<1>,1|O<2>} +1OB N13 N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]C){1|H<1>,1|N<2>,3|C<3>} +1OB C14 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)(CNO){2|C<3>} +1OB C15 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(H){1|C<3>,1|N<2>} +1OB N16 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|N<2>,1|O<2>,2|C<3>} +1OB C17 C(C[5a]C[5a,6]C[5a])(NC[6a]H)(O) +1OB O18 O(CC[5a]N) +1OB N19 N(C[6a]C[6a]2)(CC[5a]O)(H) +1OB C20 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +1OB C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +1OB C22 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +1OB C23 C[6a](C[6a]C[6a]H)2(F){1|C<3>,2|H<1>} +1OB C24 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +1OB C25 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +1OB F26 F(C[6a]C[6a]2) +1OB O27 O(C[6]N[5a,6]C[6])(H) +1OB C28 C(C[6a]C[6a]2)(N) +1OB N29 N(CC[6a]) +1OB H1 H(C[6a]C[6a]2) +1OB H2 H(C[6a]C[6a]2) +1OB H3 H(C[6a]C[6a]2) +1OB H4 H(C[6a]C[6a]2) +1OB H5 H(CC[6a]C[6]H) +1OB H6 H(CC[6a]C[6]H) +1OB H7 H(C[6]C[6]2) +1OB H9 H(C[5a]C[5a]N[5a]) +1OB H10 H(NC[6a]C) +1OB H11 H(C[6a]C[6a]2) +1OB H12 H(C[6a]C[6a]2) +1OB H13 H(C[6a]C[6a]2) +1OB H14 H(C[6a]C[6a]2) +1OB H8 H(OC[6]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1OB C17 O18 DOUBLE n 1.226 0.0100 1.226 0.0100 -1OB C15 N16 DOUBLE y 1.322 0.0100 1.322 0.0100 -1OB C14 C15 SINGLE y 1.407 0.0100 1.407 0.0100 -1OB C24 C25 DOUBLE y 1.385 0.0100 1.385 0.0100 -1OB C20 C25 SINGLE y 1.387 0.0100 1.387 0.0100 -1OB C23 C24 SINGLE y 1.367 0.0100 1.367 0.0100 -1OB C14 C17 SINGLE n 1.470 0.0156 1.470 0.0156 -1OB C17 N19 SINGLE n 1.352 0.0122 1.352 0.0122 -1OB N11 N16 SINGLE y 1.366 0.0181 1.366 0.0181 -1OB C12 C14 DOUBLE y 1.408 0.0200 1.408 0.0200 -1OB N19 C20 SINGLE n 1.414 0.0100 1.414 0.0100 -1OB C20 C21 DOUBLE y 1.387 0.0100 1.387 0.0100 -1OB C23 F26 SINGLE n 1.361 0.0100 1.361 0.0100 -1OB C22 C23 DOUBLE y 1.367 0.0100 1.367 0.0100 -1OB N11 C12 SINGLE y 1.372 0.0113 1.372 0.0113 -1OB C10 N11 SINGLE y 1.379 0.0122 1.379 0.0122 -1OB C12 N13 SINGLE y 1.345 0.0116 1.345 0.0116 -1OB C21 C22 SINGLE y 1.385 0.0100 1.385 0.0100 -1OB C10 O27 SINGLE n 1.355 0.0200 1.355 0.0200 -1OB C9 C10 DOUBLE y 1.375 0.0179 1.375 0.0179 -1OB C8 N13 DOUBLE y 1.366 0.0200 1.366 0.0200 -1OB C8 C9 SINGLE y 1.408 0.0112 1.408 0.0112 -1OB C7 C8 SINGLE n 1.508 0.0104 1.508 0.0104 -1OB C6 C7 SINGLE n 1.517 0.0100 1.517 0.0100 -1OB C1 C6 DOUBLE y 1.385 0.0100 1.385 0.0100 -1OB C1 C2 SINGLE y 1.369 0.0100 1.369 0.0100 -1OB C5 C6 SINGLE y 1.385 0.0100 1.385 0.0100 -1OB C2 C3 DOUBLE y 1.386 0.0100 1.386 0.0100 -1OB C4 C5 DOUBLE y 1.383 0.0100 1.383 0.0100 -1OB C3 C4 SINGLE y 1.386 0.0100 1.386 0.0100 -1OB C3 C28 SINGLE n 1.441 0.0112 1.441 0.0112 -1OB C28 N29 TRIPLE n 1.149 0.0200 1.149 0.0200 -1OB C1 H1 SINGLE n 1.082 0.0130 0.943 0.0173 -1OB C2 H2 SINGLE n 1.082 0.0130 0.941 0.0168 -1OB C4 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -1OB C5 H4 SINGLE n 1.082 0.0130 0.943 0.0173 -1OB C7 H5 SINGLE n 1.089 0.0100 0.979 0.0162 -1OB C7 H6 SINGLE n 1.089 0.0100 0.979 0.0162 -1OB C9 H7 SINGLE n 1.082 0.0130 0.941 0.0156 -1OB C15 H9 SINGLE n 1.082 0.0130 0.939 0.0167 -1OB N19 H10 SINGLE n 1.016 0.0100 0.874 0.0200 -1OB C21 H11 SINGLE n 1.082 0.0130 0.939 0.0128 -1OB C22 H12 SINGLE n 1.082 0.0130 0.940 0.0138 -1OB C24 H13 SINGLE n 1.082 0.0130 0.940 0.0138 -1OB C25 H14 SINGLE n 1.082 0.0130 0.939 0.0128 -1OB O27 H8 SINGLE n 0.966 0.0059 0.861 0.0200 +1OB C17 O18 DOUBLE n 1.222 0.0100 1.222 0.0100 +1OB C15 N16 DOUBLE y 1.346 0.0200 1.346 0.0200 +1OB C14 C15 SINGLE y 1.381 0.0200 1.381 0.0200 +1OB C24 C25 DOUBLE y 1.385 0.0100 1.385 0.0100 +1OB C20 C25 SINGLE y 1.388 0.0100 1.388 0.0100 +1OB C23 C24 SINGLE y 1.367 0.0110 1.367 0.0110 +1OB C14 C17 SINGLE n 1.473 0.0134 1.473 0.0134 +1OB C17 N19 SINGLE n 1.358 0.0100 1.358 0.0100 +1OB N11 N16 SINGLE y 1.380 0.0124 1.380 0.0124 +1OB C12 C14 DOUBLE y 1.408 0.0200 1.408 0.0200 +1OB N19 C20 SINGLE n 1.414 0.0100 1.414 0.0100 +1OB C20 C21 DOUBLE y 1.388 0.0100 1.388 0.0100 +1OB C23 F26 SINGLE n 1.361 0.0124 1.361 0.0124 +1OB C22 C23 DOUBLE y 1.367 0.0110 1.367 0.0110 +1OB N11 C12 SINGLE y 1.361 0.0194 1.361 0.0194 +1OB C10 N11 SINGLE n 1.392 0.0188 1.392 0.0188 +1OB C12 N13 SINGLE n 1.353 0.0200 1.353 0.0200 +1OB C21 C22 SINGLE y 1.385 0.0100 1.385 0.0100 +1OB C10 O27 SINGLE n 1.334 0.0200 1.334 0.0200 +1OB C9 C10 DOUBLE n 1.390 0.0200 1.390 0.0200 +1OB C8 N13 DOUBLE n 1.399 0.0200 1.399 0.0200 +1OB C8 C9 SINGLE n 1.355 0.0200 1.355 0.0200 +1OB C7 C8 SINGLE n 1.505 0.0136 1.505 0.0136 +1OB C6 C7 SINGLE n 1.517 0.0100 1.517 0.0100 +1OB C1 C6 DOUBLE y 1.388 0.0100 1.388 0.0100 +1OB C1 C2 SINGLE y 1.372 0.0100 1.372 0.0100 +1OB C5 C6 SINGLE y 1.388 0.0100 1.388 0.0100 +1OB C2 C3 DOUBLE y 1.386 0.0113 1.386 0.0113 +1OB C4 C5 DOUBLE y 1.382 0.0100 1.382 0.0100 +1OB C3 C4 SINGLE y 1.386 0.0113 1.386 0.0113 +1OB C3 C28 SINGLE n 1.440 0.0107 1.440 0.0107 +1OB C28 N29 TRIPLE n 1.143 0.0104 1.143 0.0104 +1OB C1 H1 SINGLE n 1.085 0.0150 0.944 0.0143 +1OB C2 H2 SINGLE n 1.085 0.0150 0.943 0.0163 +1OB C4 H3 SINGLE n 1.085 0.0150 0.943 0.0163 +1OB C5 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +1OB C7 H5 SINGLE n 1.092 0.0100 0.991 0.0200 +1OB C7 H6 SINGLE n 1.092 0.0100 0.991 0.0200 +1OB C9 H7 SINGLE n 1.085 0.0150 0.945 0.0200 +1OB C15 H9 SINGLE n 1.085 0.0150 0.943 0.0200 +1OB N19 H10 SINGLE n 1.013 0.0120 0.871 0.0200 +1OB C21 H11 SINGLE n 1.085 0.0150 0.940 0.0138 +1OB C22 H12 SINGLE n 1.085 0.0150 0.940 0.0139 +1OB C24 H13 SINGLE n 1.085 0.0150 0.940 0.0139 +1OB C25 H14 SINGLE n 1.085 0.0150 0.940 0.0138 +1OB O27 H8 SINGLE n 0.966 0.0059 0.861 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -127,79 +176,80 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1OB C6 C1 C2 121.382 1.50 -1OB C6 C1 H1 119.227 1.50 -1OB C2 C1 H1 119.391 1.50 -1OB C1 C2 C3 119.692 1.50 -1OB C1 C2 H2 119.891 1.50 -1OB C3 C2 H2 120.417 1.50 -1OB C2 C3 C4 119.961 1.50 -1OB C2 C3 C28 120.019 1.50 -1OB C4 C3 C28 120.019 1.50 -1OB C5 C4 C3 119.692 1.50 -1OB C5 C4 H3 119.891 1.50 -1OB C3 C4 H3 120.417 1.50 -1OB C6 C5 C4 121.382 1.50 -1OB C6 C5 H4 119.227 1.50 -1OB C4 C5 H4 119.391 1.50 -1OB C7 C6 C1 121.054 1.50 -1OB C7 C6 C5 121.054 1.50 -1OB C1 C6 C5 117.892 1.50 -1OB C8 C7 C6 112.601 2.74 -1OB C8 C7 H5 109.369 1.50 -1OB C8 C7 H6 109.369 1.50 -1OB C6 C7 H5 108.808 1.50 -1OB C6 C7 H6 108.808 1.50 -1OB H5 C7 H6 107.994 1.50 -1OB N13 C8 C9 122.359 1.50 -1OB N13 C8 C7 116.279 2.43 -1OB C9 C8 C7 121.362 2.28 -1OB C10 C9 C8 119.654 1.50 -1OB C10 C9 H7 120.550 1.50 -1OB C8 C9 H7 119.796 1.50 -1OB N11 C10 O27 119.849 3.00 -1OB N11 C10 C9 119.849 3.00 -1OB O27 C10 C9 120.303 3.00 -1OB N16 N11 C12 111.210 1.50 -1OB N16 N11 C10 109.471 3.00 -1OB C12 N11 C10 109.471 3.00 -1OB C14 C12 N11 109.228 1.50 -1OB C14 C12 N13 127.134 1.50 -1OB N11 C12 N13 123.638 1.50 -1OB C12 N13 C8 112.140 1.50 -1OB C15 C14 C17 126.318 3.00 -1OB C15 C14 C12 106.054 1.50 -1OB C17 C14 C12 127.629 3.00 -1OB N16 C15 C14 111.012 1.50 -1OB N16 C15 H9 123.253 1.55 -1OB C14 C15 H9 125.735 3.00 -1OB C15 N16 N11 104.585 1.50 -1OB O18 C17 C14 120.739 1.84 -1OB O18 C17 N19 123.810 1.50 -1OB C14 C17 N19 115.450 2.50 -1OB C17 N19 C20 127.265 2.35 -1OB C17 N19 H10 116.499 1.98 -1OB C20 N19 H10 116.236 1.71 -1OB C25 C20 N19 120.332 3.00 -1OB C25 C20 C21 119.336 1.50 -1OB N19 C20 C21 120.332 3.00 -1OB C20 C21 C22 120.256 1.50 -1OB C20 C21 H11 119.902 1.50 -1OB C22 C21 H11 119.841 1.50 -1OB C23 C22 C21 118.607 1.50 -1OB C23 C22 H12 120.734 1.50 -1OB C21 C22 H12 120.659 1.50 -1OB C24 C23 F26 118.531 1.50 -1OB C24 C23 C22 122.937 1.50 -1OB F26 C23 C22 118.537 1.50 -1OB C25 C24 C23 118.607 1.50 -1OB C25 C24 H13 120.659 1.50 -1OB C23 C24 H13 120.734 1.50 -1OB C24 C25 C20 120.256 1.50 -1OB C24 C25 H14 119.841 1.50 -1OB C20 C25 H14 119.902 1.50 -1OB C10 O27 H8 120.000 3.00 -1OB C3 C28 N29 177.968 1.50 +1OB C6 C1 C2 121.354 1.50 +1OB C6 C1 H1 119.235 1.50 +1OB C2 C1 H1 119.411 1.50 +1OB C1 C2 C3 119.643 1.50 +1OB C1 C2 H2 119.940 1.50 +1OB C3 C2 H2 120.417 1.50 +1OB C2 C3 C4 119.970 1.50 +1OB C2 C3 C28 120.013 1.50 +1OB C4 C3 C28 120.013 1.50 +1OB C5 C4 C3 119.643 1.50 +1OB C5 C4 H3 119.940 1.50 +1OB C3 C4 H3 120.417 1.50 +1OB C6 C5 C4 121.354 1.50 +1OB C6 C5 H4 119.235 1.50 +1OB C4 C5 H4 119.411 1.50 +1OB C7 C6 C1 120.980 1.50 +1OB C7 C6 C5 120.980 1.50 +1OB C1 C6 C5 118.040 1.50 +1OB C8 C7 C6 112.310 3.00 +1OB C8 C7 H5 108.795 1.50 +1OB C8 C7 H6 108.795 1.50 +1OB C6 C7 H5 108.760 1.50 +1OB C6 C7 H6 108.760 1.50 +1OB H5 C7 H6 107.811 1.50 +1OB N13 C8 C9 122.876 3.00 +1OB N13 C8 C7 116.123 3.00 +1OB C9 C8 C7 121.002 3.00 +1OB C10 C9 C8 120.699 1.50 +1OB C10 C9 H7 119.980 2.02 +1OB C8 C9 H7 119.320 1.50 +1OB N11 C10 O27 120.332 3.00 +1OB N11 C10 C9 118.937 3.00 +1OB O27 C10 C9 120.731 3.00 +1OB N16 N11 C12 108.979 2.28 +1OB N16 N11 C10 131.175 3.00 +1OB C12 N11 C10 119.846 3.00 +1OB C14 C12 N11 107.691 1.50 +1OB C14 C12 N13 132.032 1.76 +1OB N11 C12 N13 120.278 3.00 +1OB C12 N13 C8 117.364 3.00 +1OB C15 C14 C17 125.815 3.00 +1OB C15 C14 C12 107.551 3.00 +1OB C17 C14 C12 126.634 3.00 +1OB N16 C15 C14 109.363 3.00 +1OB N16 C15 H9 124.820 1.50 +1OB C14 C15 H9 125.817 3.00 +1OB C15 N16 N11 106.416 3.00 +1OB O18 C17 C14 121.474 1.50 +1OB O18 C17 N19 122.227 1.50 +1OB C14 C17 N19 116.288 1.50 +1OB C17 N19 C20 128.386 1.50 +1OB C17 N19 H10 115.729 2.01 +1OB C20 N19 H10 115.885 2.92 +1OB C25 C20 N19 120.350 3.00 +1OB C25 C20 C21 119.301 1.50 +1OB N19 C20 C21 120.350 3.00 +1OB C20 C21 C22 120.280 1.50 +1OB C20 C21 H11 119.851 1.50 +1OB C22 C21 H11 119.869 1.50 +1OB C23 C22 C21 118.615 1.50 +1OB C23 C22 H12 120.728 1.50 +1OB C21 C22 H12 120.656 1.50 +1OB C24 C23 F26 118.546 1.50 +1OB C24 C23 C22 122.908 1.50 +1OB F26 C23 C22 118.555 1.50 +1OB C25 C24 C23 118.615 1.50 +1OB C25 C24 H13 120.656 1.50 +1OB C23 C24 H13 120.728 1.50 +1OB C24 C25 C20 120.280 1.50 +1OB C24 C25 H14 119.869 1.50 +1OB C20 C25 H14 119.851 1.50 +1OB C10 O27 H8 109.981 3.00 +1OB C3 C28 N29 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -210,105 +260,143 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1OB const_61 C6 C1 C2 C3 0.000 10.0 2 -1OB const_18 C2 C1 C6 C7 180.000 10.0 2 -1OB const_sp2_sp2_1 C14 C12 N11 N16 0.000 5.0 2 -1OB const_sp2_sp2_5 C12 N11 N16 C15 0.000 5.0 2 -1OB sp2_sp2_4 C14 C12 N13 C8 180.000 5.0 2 -1OB const_14 N11 C12 C14 C17 180.000 10.0 2 -1OB const_11 C17 C14 C15 N16 180.000 10.0 2 -1OB sp2_sp2_14 C15 C14 C17 O18 0.000 5.0 2 -1OB const_sp2_sp2_7 C14 C15 N16 N11 0.000 5.0 2 -1OB sp2_sp2_19 O18 C17 N19 C20 0.000 5.0 2 -1OB sp2_sp2_21 C25 C20 N19 C17 180.000 5.0 2 -1OB const_59 N19 C20 C21 C22 180.000 10.0 2 -1OB const_39 N19 C20 C25 C24 180.000 10.0 2 -1OB const_34 C1 C2 C3 C28 180.000 10.0 2 -1OB const_53 C20 C21 C22 C23 0.000 10.0 2 -1OB const_50 C21 C22 C23 F26 180.000 10.0 2 -1OB const_47 F26 C23 C24 C25 180.000 10.0 2 -1OB const_41 C23 C24 C25 C20 0.000 10.0 2 -1OB other_tor_1 N29 C28 C3 C2 90.000 10.0 1 -1OB const_31 C28 C3 C4 C5 180.000 10.0 2 -1OB const_25 C3 C4 C5 C6 0.000 10.0 2 -1OB const_22 C4 C5 C6 C7 180.000 10.0 2 -1OB sp2_sp3_8 C1 C6 C7 C8 -90.000 10.0 6 -1OB sp2_sp3_2 N13 C8 C7 C6 -90.000 10.0 6 -1OB sp2_sp2_2 C7 C8 N13 C12 180.000 5.0 2 -1OB sp2_sp2_29 C7 C8 C9 C10 180.000 5.0 2 -1OB sp2_sp2_11 O27 C10 C9 C8 180.000 5.0 2 -1OB sp2_sp2_8 O27 C10 N11 N16 0.000 5.0 2 -1OB sp2_sp2_25 N11 C10 O27 H8 180.000 5.0 2 +1OB const_0 C6 C1 C2 C3 0.000 0.0 1 +1OB const_1 C2 C1 C6 C7 180.000 0.0 1 +1OB const_2 C14 C12 N11 N16 0.000 0.0 1 +1OB const_3 C12 N11 N16 C15 0.000 0.0 1 +1OB sp2_sp2_1 C14 C12 N13 C8 180.000 5.0 1 +1OB const_4 N11 C12 C14 C17 180.000 0.0 1 +1OB const_5 C17 C14 C15 N16 180.000 0.0 1 +1OB sp2_sp2_2 C15 C14 C17 O18 0.000 5.0 2 +1OB const_6 C14 C15 N16 N11 0.000 0.0 1 +1OB sp2_sp2_3 O18 C17 N19 C20 0.000 5.0 2 +1OB sp2_sp2_4 C25 C20 N19 C17 180.000 5.0 2 +1OB const_7 N19 C20 C21 C22 180.000 0.0 1 +1OB const_8 N19 C20 C25 C24 180.000 0.0 1 +1OB const_9 C1 C2 C3 C28 180.000 0.0 1 +1OB const_10 C20 C21 C22 C23 0.000 0.0 1 +1OB const_11 C21 C22 C23 F26 180.000 0.0 1 +1OB const_12 F26 C23 C24 C25 180.000 0.0 1 +1OB const_13 C23 C24 C25 C20 0.000 0.0 1 +1OB const_14 C28 C3 C4 C5 180.000 0.0 1 +1OB const_15 C3 C4 C5 C6 0.000 0.0 1 +1OB const_16 C4 C5 C6 C7 180.000 0.0 1 +1OB sp2_sp3_1 C1 C6 C7 C8 -90.000 20.0 6 +1OB sp2_sp3_2 N13 C8 C7 C6 -90.000 20.0 6 +1OB sp2_sp2_5 C7 C8 N13 C12 180.000 5.0 1 +1OB sp2_sp2_6 C7 C8 C9 C10 180.000 5.0 1 +1OB sp2_sp2_7 O27 C10 C9 C8 180.000 5.0 1 +1OB sp2_sp2_8 O27 C10 N11 N16 0.000 5.0 1 +1OB sp2_sp2_9 N11 C10 O27 H8 180.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1OB plan-1 C10 0.020 -1OB plan-1 C12 0.020 -1OB plan-1 C14 0.020 -1OB plan-1 C15 0.020 -1OB plan-1 C17 0.020 -1OB plan-1 C7 0.020 -1OB plan-1 C8 0.020 -1OB plan-1 C9 0.020 -1OB plan-1 H7 0.020 -1OB plan-1 H9 0.020 -1OB plan-1 N11 0.020 -1OB plan-1 N13 0.020 -1OB plan-1 N16 0.020 -1OB plan-1 O27 0.020 -1OB plan-2 C1 0.020 -1OB plan-2 C2 0.020 -1OB plan-2 C28 0.020 -1OB plan-2 C3 0.020 -1OB plan-2 C4 0.020 -1OB plan-2 C5 0.020 -1OB plan-2 C6 0.020 -1OB plan-2 C7 0.020 -1OB plan-2 H1 0.020 -1OB plan-2 H2 0.020 -1OB plan-2 H3 0.020 -1OB plan-2 H4 0.020 -1OB plan-3 C20 0.020 -1OB plan-3 C21 0.020 -1OB plan-3 C22 0.020 -1OB plan-3 C23 0.020 -1OB plan-3 C24 0.020 -1OB plan-3 C25 0.020 -1OB plan-3 F26 0.020 -1OB plan-3 H11 0.020 -1OB plan-3 H12 0.020 -1OB plan-3 H13 0.020 -1OB plan-3 H14 0.020 -1OB plan-3 N19 0.020 -1OB plan-4 C14 0.020 -1OB plan-4 C17 0.020 -1OB plan-4 N19 0.020 -1OB plan-4 O18 0.020 -1OB plan-5 C17 0.020 -1OB plan-5 C20 0.020 -1OB plan-5 H10 0.020 -1OB plan-5 N19 0.020 +1OB plan-1 C1 0.020 +1OB plan-1 C2 0.020 +1OB plan-1 C28 0.020 +1OB plan-1 C3 0.020 +1OB plan-1 C4 0.020 +1OB plan-1 C5 0.020 +1OB plan-1 C6 0.020 +1OB plan-1 C7 0.020 +1OB plan-1 H1 0.020 +1OB plan-1 H2 0.020 +1OB plan-1 H3 0.020 +1OB plan-1 H4 0.020 +1OB plan-2 C10 0.020 +1OB plan-2 C12 0.020 +1OB plan-2 C14 0.020 +1OB plan-2 C15 0.020 +1OB plan-2 C17 0.020 +1OB plan-2 H9 0.020 +1OB plan-2 N11 0.020 +1OB plan-2 N13 0.020 +1OB plan-2 N16 0.020 +1OB plan-3 C20 0.020 +1OB plan-3 C21 0.020 +1OB plan-3 C22 0.020 +1OB plan-3 C23 0.020 +1OB plan-3 C24 0.020 +1OB plan-3 C25 0.020 +1OB plan-3 F26 0.020 +1OB plan-3 H11 0.020 +1OB plan-3 H12 0.020 +1OB plan-3 H13 0.020 +1OB plan-3 H14 0.020 +1OB plan-3 N19 0.020 +1OB plan-4 C7 0.020 +1OB plan-4 C8 0.020 +1OB plan-4 C9 0.020 +1OB plan-4 N13 0.020 +1OB plan-5 C10 0.020 +1OB plan-5 C8 0.020 +1OB plan-5 C9 0.020 +1OB plan-5 H7 0.020 +1OB plan-6 C10 0.020 +1OB plan-6 C9 0.020 +1OB plan-6 N11 0.020 +1OB plan-6 O27 0.020 +1OB plan-7 C14 0.020 +1OB plan-7 C17 0.020 +1OB plan-7 N19 0.020 +1OB plan-7 O18 0.020 +1OB plan-8 C17 0.020 +1OB plan-8 C20 0.020 +1OB plan-8 H10 0.020 +1OB plan-8 N19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1OB ring-1 C1 YES +1OB ring-1 C2 YES +1OB ring-1 C3 YES +1OB ring-1 C4 YES +1OB ring-1 C5 YES +1OB ring-1 C6 YES +1OB ring-2 C8 NO +1OB ring-2 C9 NO +1OB ring-2 C10 NO +1OB ring-2 N11 NO +1OB ring-2 C12 NO +1OB ring-2 N13 NO +1OB ring-3 N11 YES +1OB ring-3 C12 YES +1OB ring-3 C14 YES +1OB ring-3 C15 YES +1OB ring-3 N16 YES +1OB ring-4 C20 YES +1OB ring-4 C21 YES +1OB ring-4 C22 YES +1OB ring-4 C23 YES +1OB ring-4 C24 YES +1OB ring-4 C25 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1OB SMILES ACDLabs 12.01 Fc1ccc(cc1)NC(=O)c2c3nc(cc(O)n3nc2)Cc4ccc(C#N)cc4 -1OB InChI InChI 1.03 InChI=1S/C21H14FN5O2/c22-15-5-7-16(8-6-15)26-21(29)18-12-24-27-19(28)10-17(25-20(18)27)9-13-1-3-14(11-23)4-2-13/h1-8,10,12,28H,9H2,(H,26,29) -1OB InChIKey InChI 1.03 GVDYBVYAFKPQRT-UHFFFAOYSA-N -1OB SMILES_CANONICAL CACTVS 3.370 Oc1cc(Cc2ccc(cc2)C#N)nc3n1ncc3C(=O)Nc4ccc(F)cc4 -1OB SMILES CACTVS 3.370 Oc1cc(Cc2ccc(cc2)C#N)nc3n1ncc3C(=O)Nc4ccc(F)cc4 -1OB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(ccc1Cc2cc(n3c(n2)c(cn3)C(=O)Nc4ccc(cc4)F)O)C#N -1OB SMILES "OpenEye OEToolkits" 1.7.6 c1cc(ccc1Cc2cc(n3c(n2)c(cn3)C(=O)Nc4ccc(cc4)F)O)C#N +1OB SMILES ACDLabs 12.01 "Fc1ccc(cc1)NC(=O)c2c3nc(cc(O)n3nc2)Cc4ccc(C#N)cc4" +1OB InChI InChI 1.03 "InChI=1S/C21H14FN5O2/c22-15-5-7-16(8-6-15)26-21(29)18-12-24-27-19(28)10-17(25-20(18)27)9-13-1-3-14(11-23)4-2-13/h1-8,10,12,28H,9H2,(H,26,29)" +1OB InChIKey InChI 1.03 GVDYBVYAFKPQRT-UHFFFAOYSA-N +1OB SMILES_CANONICAL CACTVS 3.370 "Oc1cc(Cc2ccc(cc2)C#N)nc3n1ncc3C(=O)Nc4ccc(F)cc4" +1OB SMILES CACTVS 3.370 "Oc1cc(Cc2ccc(cc2)C#N)nc3n1ncc3C(=O)Nc4ccc(F)cc4" +1OB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1Cc2cc(n3c(n2)c(cn3)C(=O)Nc4ccc(cc4)F)O)C#N" +1OB SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1Cc2cc(n3c(n2)c(cn3)C(=O)Nc4ccc(cc4)F)O)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1OB acedrg 243 "dictionary generator" -1OB acedrg_database 11 "data source" -1OB rdkit 2017.03.2 "Chemoinformatics tool" -1OB refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1OB acedrg 326 "dictionary generator" +1OB acedrg_database 12 "data source" +1OB rdkit 2023.03.3 "Chemoinformatics tool" +1OB servalcat 0.4.120 'optimization tool' diff --git a/1/1OY.cif b/1/1OY.cif index 4d833b4af..8d6e29a37 100644 --- a/1/1OY.cif +++ b/1/1OY.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,167 +7,242 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1OY 1OY (3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-D-prolinamide NON-POLYMER 68 37 . -# +1OY 1OY "(3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-D-prolinamide" NON-POLYMER 68 37 . + data_comp_1OY -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1OY C1 C CH1 0 -11.112 20.928 1.406 -1OY C10 C C 0 -11.712 22.262 0.957 -1OY N11 N NH1 0 -11.665 22.524 -0.355 -1OY C12 C CH2 0 -12.227 23.741 -0.941 -1OY C13 C CH2 0 -11.388 24.968 -0.645 -1OY C14 C CH1 0 -11.717 26.187 -1.497 -1OY O14 O OH1 0 -10.623 27.102 -1.460 -1OY C15 C CH2 0 -12.981 26.873 -1.020 -1OY O15 O OH1 0 -12.781 27.550 0.218 -1OY O10 O O 0 -12.211 23.029 1.782 -1OY N1 N NT1 0 -9.740 20.701 0.916 -1OY C2 C CH1 0 -11.909 19.705 0.845 -1OY C21 C CR6 0 -13.117 19.251 1.650 -1OY C26 C CR16 0 -13.085 19.184 3.042 -1OY C25 C CR16 0 -14.198 18.763 3.758 -1OY C22 C CR6 0 -14.300 18.883 1.006 -1OY F2 F F 0 -14.390 18.928 -0.341 -1OY C23 C CR6 0 -15.407 18.467 1.726 -1OY CL2 CL CL 0 -16.856 18.022 0.886 -1OY C24 C CR16 0 -15.355 18.407 3.104 -1OY C3 C CT 0 -10.821 18.640 0.572 -1OY C37 C CSP 0 -10.330 18.130 1.865 -1OY N37 N NSP 0 -10.000 17.695 2.876 -1OY C31 C CR6 0 -11.284 17.500 -0.346 -1OY C32 C CR6 0 -11.729 17.733 -1.655 -1OY F3 F F 0 -11.777 18.982 -2.183 -1OY C33 C CR16 0 -12.145 16.699 -2.471 -1OY C36 C CR16 0 -11.277 16.171 0.105 -1OY C35 C CR16 0 -11.691 15.128 -0.708 -1OY C34 C CR6 0 -12.121 15.402 -1.986 -1OY CL3 CL CL 0 -12.644 14.105 -3.017 -1OY C4 C CH1 0 -9.707 19.545 -0.002 -1OY C41 C CH2 0 -8.309 18.925 -0.104 -1OY C42 C CT 0 -7.389 19.418 -1.244 -1OY C45 C CH3 0 -7.279 20.945 -1.249 -1OY C44 C CH3 0 -7.916 18.951 -2.603 -1OY C43 C CH3 0 -5.993 18.828 -1.036 -1OY H1 H H 0 -11.098 20.894 2.388 -1OY H2 H H 0 -11.273 21.935 -0.901 -1OY H3 H H 0 -13.133 23.874 -0.589 -1OY H4 H H 0 -12.293 23.620 -1.912 -1OY H5 H H 0 -10.439 24.741 -0.782 -1OY H6 H H 0 -11.502 25.208 0.303 -1OY H7 H H 0 -11.847 25.895 -2.436 -1OY H8 H H 0 -10.647 27.594 -2.150 -1OY H9 H H 0 -13.698 26.202 -0.909 -1OY H10 H H 0 -13.276 27.526 -1.701 -1OY H11 H H 0 -13.536 27.679 0.576 -1OY H12 H H 0 -9.403 21.428 0.526 -1OY H14 H H 0 -12.248 19.975 -0.035 -1OY H15 H H 0 -12.305 19.417 3.503 -1OY H16 H H 0 -14.161 18.723 4.699 -1OY H17 H H 0 -16.111 18.123 3.591 -1OY H18 H H 0 -12.442 16.879 -3.351 -1OY H19 H H 0 -10.986 15.969 0.976 -1OY H20 H H 0 -11.679 14.244 -0.390 -1OY H21 H H 0 -10.002 19.854 -0.889 -1OY H22 H H 0 -8.398 17.955 -0.209 -1OY H23 H H 0 -7.838 19.085 0.739 -1OY H24 H H 0 -7.102 21.260 -0.346 -1OY H25 H H 0 -8.111 21.333 -1.569 -1OY H26 H H 0 -6.550 21.217 -1.834 -1OY H27 H H 0 -8.095 17.995 -2.571 -1OY H28 H H 0 -7.250 19.131 -3.289 -1OY H29 H H 0 -8.737 19.426 -2.818 -1OY H30 H H 0 -6.049 17.857 -1.025 -1OY H31 H H 0 -5.631 19.141 -0.189 -1OY H32 H H 0 -5.409 19.111 -1.761 +1OY C1 C1 C CH1 0 0.547 0.760 -0.771 +1OY C10 C10 C C 0 1.508 1.089 0.369 +1OY N11 N11 N NH1 0 2.753 0.585 0.276 +1OY C12 C12 C CH2 0 3.770 0.750 1.308 +1OY C13 C13 C CH2 0 5.080 0.032 0.998 +1OY C14 C14 C CH1 0 6.137 -0.000 2.102 +1OY O14 O14 O OH1 0 6.677 1.319 2.255 +1OY C15 C15 C CH2 0 7.257 -0.980 1.799 +1OY O15 O15 O OH1 0 8.221 -1.001 2.846 +1OY O10 O10 O O 0 1.114 1.769 1.322 +1OY N1 N1 N N31 0 -0.510 1.763 -0.934 +1OY C2 C2 C CH1 0 -0.187 -0.587 -0.546 +1OY C21 C21 C CR6 0 0.411 -1.863 -1.134 +1OY C26 C26 C CR16 0 0.972 -1.953 -2.407 +1OY C25 C25 C CR16 0 1.498 -3.145 -2.880 +1OY C22 C22 C CR6 0 0.404 -3.025 -0.365 +1OY F2 F2 F F 0 -0.126 -3.003 0.876 +1OY C23 C23 C CR6 0 0.932 -4.214 -0.840 +1OY CL2 CL2 CL CL 0 0.890 -5.615 0.175 +1OY C24 C24 C CR16 0 1.479 -4.276 -2.097 +1OY C3 C3 C CT 0 -1.691 -0.287 -0.837 +1OY C37 C37 C CSP 0 -1.854 -0.380 -2.305 +1OY N37 N37 N NSP 0 -1.977 -0.449 -3.436 +1OY C31 C31 C CR6 0 -2.673 -1.228 -0.107 +1OY C32 C32 C CR6 0 -2.784 -1.300 1.291 +1OY F3 F3 F F 0 -1.995 -0.514 2.077 +1OY C33 C33 C CR16 0 -3.660 -2.140 1.942 +1OY C36 C36 C CR16 0 -3.526 -2.080 -0.827 +1OY C35 C35 C CR16 0 -4.417 -2.933 -0.197 +1OY C34 C34 C CR6 0 -4.476 -2.956 1.181 +1OY CL3 CL3 CL CL 0 -5.590 -4.023 1.982 +1OY C4 C4 C CH1 0 -1.813 1.230 -0.490 +1OY C41 C41 C CH2 0 -3.007 2.033 -1.073 +1OY C42 C42 C CT 0 -3.658 3.237 -0.269 +1OY C45 C45 C CH3 0 -4.303 2.783 1.063 +1OY C44 C44 C CH3 0 -4.774 3.837 -1.160 +1OY C43 C43 C CH3 0 -2.638 4.367 0.022 +1OY H1 H1 H H 0 1.057 0.715 -1.612 +1OY H2 H2 H H 0 2.982 0.119 -0.452 +1OY H3 H3 H H 0 3.947 1.706 1.423 +1OY H4 H4 H H 0 3.405 0.410 2.151 +1OY H5 H5 H H 0 4.864 -0.895 0.750 +1OY H6 H6 H H 0 5.481 0.456 0.208 +1OY H7 H7 H H 0 5.706 -0.267 2.961 +1OY H8 H8 H H 0 7.147 1.380 2.981 +1OY H9 H9 H H 0 7.703 -0.725 0.960 +1OY H10 H10 H H 0 6.887 -1.884 1.689 +1OY H11 H11 H H 0 8.826 -1.559 2.649 +1OY H12 H12 H H 0 -0.320 2.543 -0.571 +1OY H14 H14 H H 0 -0.121 -0.679 0.433 +1OY H15 H15 H H 0 0.992 -1.195 -2.960 +1OY H16 H16 H H 0 1.872 -3.181 -3.744 +1OY H17 H17 H H 0 1.837 -5.087 -2.418 +1OY H18 H18 H H 0 -3.699 -2.155 2.887 +1OY H19 H19 H H 0 -3.503 -2.081 -1.766 +1OY H20 H20 H H 0 -4.976 -3.491 -0.704 +1OY H21 H21 H H 0 -1.831 1.301 0.495 +1OY H22 H22 H H 0 -2.712 2.385 -1.942 +1OY H23 H23 H H 0 -3.727 1.389 -1.255 +1OY H24 H24 H H 0 -3.616 2.438 1.663 +1OY H25 H25 H H 0 -4.955 2.077 0.890 +1OY H26 H26 H H 0 -4.754 3.536 1.493 +1OY H27 H27 H H 0 -5.198 4.592 -0.707 +1OY H28 H28 H H 0 -5.451 3.159 -1.348 +1OY H29 H29 H H 0 -4.394 4.148 -2.006 +1OY H30 H30 H H 0 -3.088 5.127 0.440 +1OY H31 H31 H H 0 -2.221 4.660 -0.811 +1OY H32 H32 H H 0 -1.944 4.041 0.625 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1OY C1 C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CNO)(H){1|C<2>,1|C<4>,1|H<1>,3|C<3>} +1OY C10 C(C[5]C[5]N[5]H)(NCH)(O) +1OY N11 N(CC[5]O)(CCHH)(H) +1OY C12 C(CCHH)(NCH)(H)2 +1OY C13 C(CCHO)(CHHN)(H)2 +1OY C14 C(CCHH)(CHHO)(OH)(H) +1OY O14 O(CCCH)(H) +1OY C15 C(CCHO)(OH)(H)2 +1OY O15 O(CCHH)(H) +1OY O10 O(CC[5]N) +1OY N1 N[5](C[5]C[5]CH)2(H){1|C<2>,1|H<1>,2|C<3>} +1OY C2 C[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]N[5]CH)(H){1|C<4>,1|F<1>,3|H<1>,4|C<3>} +1OY C21 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(C[5]C[5]2H){1|Cl<1>,1|C<2>,1|C<4>,1|N<3>,2|H<1>,3|C<3>} +1OY C26 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,2|C<4>,2|H<1>} +1OY C25 C[6a](C[6a]C[6a]H)2(H){1|Cl<1>,1|C<3>,1|C<4>} +1OY C22 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]Cl)(F){1|C<3>,2|C<4>,3|H<1>} +1OY F2 F(C[6a]C[6a]2) +1OY C23 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(Cl){1|C<3>,1|C<4>,1|H<1>} +1OY CL2 Cl(C[6a]C[6a]2) +1OY C24 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|H<1>} +1OY C3 C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]CH)(CN){1|F<1>,3|H<1>,5|C<3>} +1OY C37 C(C[5]C[6a]C[5]2)(N) +1OY N37 N(CC[5]) +1OY C31 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(C[5]C[5]2C){1|N<3>,2|C<3>,2|C<4>,4|H<1>} +1OY C32 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(F){1|Cl<1>,1|C<2>,1|C<3>,1|H<1>,2|C<4>} +1OY F3 F(C[6a]C[6a]2) +1OY C33 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]F)(H){1|C<3>,1|C<4>,1|H<1>} +1OY C36 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|Cl<1>,1|C<2>,1|C<3>,1|F<1>,2|C<4>} +1OY C35 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +1OY C34 C[6a](C[6a]C[6a]H)2(Cl){1|C<3>,1|F<1>,1|H<1>} +1OY CL3 Cl(C[6a]C[6a]2) +1OY C4 C[5](C[5]C[6a]C[5]C)(N[5]C[5]H)(CCHH)(H){2|H<1>,4|C<3>} +1OY C41 C(C[5]C[5]N[5]H)(CC3)(H)2 +1OY C42 C(CC[5]HH)(CH3)3 +1OY C45 C(CC3)(H)3 +1OY C44 C(CC3)(H)3 +1OY C43 C(CC3)(H)3 +1OY H1 H(C[5]C[5]N[5]C) +1OY H2 H(NCC) +1OY H3 H(CCHN) +1OY H4 H(CCHN) +1OY H5 H(CCCH) +1OY H6 H(CCCH) +1OY H7 H(CCCO) +1OY H8 H(OC) +1OY H9 H(CCHO) +1OY H10 H(CCHO) +1OY H11 H(OC) +1OY H12 H(N[5]C[5]2) +1OY H14 H(C[5]C[6a]C[5]2) +1OY H15 H(C[6a]C[6a]2) +1OY H16 H(C[6a]C[6a]2) +1OY H17 H(C[6a]C[6a]2) +1OY H18 H(C[6a]C[6a]2) +1OY H19 H(C[6a]C[6a]2) +1OY H20 H(C[6a]C[6a]2) +1OY H21 H(C[5]C[5]N[5]C) +1OY H22 H(CC[5]CH) +1OY H23 H(CC[5]CH) +1OY H24 H(CCHH) +1OY H25 H(CCHH) +1OY H26 H(CCHH) +1OY H27 H(CCHH) +1OY H28 H(CCHH) +1OY H29 H(CCHH) +1OY H30 H(CCHH) +1OY H31 H(CCHH) +1OY H32 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1OY C34 CL3 SINGLE n 1.738 0.0100 1.738 0.0100 -1OY C42 C44 SINGLE n 1.529 0.0110 1.529 0.0110 -1OY C33 C34 SINGLE y 1.384 0.0100 1.384 0.0100 -1OY C32 C33 DOUBLE y 1.376 0.0100 1.376 0.0100 -1OY C32 F3 SINGLE n 1.357 0.0100 1.357 0.0100 -1OY C42 C45 SINGLE n 1.529 0.0110 1.529 0.0110 -1OY C14 O14 SINGLE n 1.424 0.0199 1.424 0.0199 -1OY C35 C34 DOUBLE y 1.376 0.0106 1.376 0.0106 -1OY C31 C32 SINGLE y 1.384 0.0111 1.384 0.0111 -1OY C42 C43 SINGLE n 1.529 0.0110 1.529 0.0110 -1OY C41 C42 SINGLE n 1.542 0.0100 1.542 0.0100 -1OY C13 C14 SINGLE n 1.518 0.0200 1.518 0.0200 -1OY C14 C15 SINGLE n 1.514 0.0100 1.514 0.0100 -1OY C12 C13 SINGLE n 1.515 0.0135 1.515 0.0135 -1OY N11 C12 SINGLE n 1.461 0.0130 1.461 0.0130 -1OY C36 C35 SINGLE y 1.384 0.0100 1.384 0.0100 -1OY C22 F2 SINGLE n 1.350 0.0100 1.350 0.0100 -1OY C4 C41 SINGLE n 1.526 0.0110 1.526 0.0110 -1OY N1 C4 SINGLE n 1.475 0.0100 1.475 0.0100 -1OY C3 C4 SINGLE n 1.540 0.0100 1.540 0.0100 -1OY C10 N11 SINGLE n 1.335 0.0100 1.335 0.0100 -1OY C31 C36 DOUBLE y 1.391 0.0103 1.391 0.0103 -1OY C3 C31 SINGLE n 1.516 0.0113 1.516 0.0113 -1OY C15 O15 SINGLE n 1.425 0.0100 1.425 0.0100 -1OY C1 N1 SINGLE n 1.466 0.0141 1.466 0.0141 -1OY C2 C3 SINGLE n 1.540 0.0100 1.540 0.0100 -1OY C3 C37 SINGLE n 1.470 0.0100 1.470 0.0100 -1OY C10 O10 DOUBLE n 1.231 0.0100 1.231 0.0100 -1OY C1 C10 SINGLE n 1.525 0.0100 1.525 0.0100 -1OY C1 C2 SINGLE n 1.546 0.0158 1.546 0.0158 -1OY C2 C21 SINGLE n 1.511 0.0100 1.511 0.0100 -1OY C21 C22 SINGLE y 1.386 0.0106 1.386 0.0106 -1OY C22 C23 DOUBLE y 1.379 0.0100 1.379 0.0100 -1OY C23 CL2 SINGLE n 1.732 0.0100 1.732 0.0100 -1OY C21 C26 DOUBLE y 1.387 0.0100 1.387 0.0100 -1OY C37 N37 TRIPLE n 1.149 0.0200 1.149 0.0200 -1OY C23 C24 SINGLE y 1.377 0.0100 1.377 0.0100 -1OY C26 C25 SINGLE y 1.386 0.0100 1.386 0.0100 -1OY C25 C24 DOUBLE y 1.375 0.0100 1.375 0.0100 -1OY C1 H1 SINGLE n 1.089 0.0100 0.984 0.0100 -1OY N11 H2 SINGLE n 1.016 0.0100 0.893 0.0200 -1OY C12 H3 SINGLE n 1.089 0.0100 0.981 0.0152 -1OY C12 H4 SINGLE n 1.089 0.0100 0.981 0.0152 -1OY C13 H5 SINGLE n 1.089 0.0100 0.985 0.0100 -1OY C13 H6 SINGLE n 1.089 0.0100 0.985 0.0100 -1OY C14 H7 SINGLE n 1.089 0.0100 0.992 0.0184 -1OY O14 H8 SINGLE n 0.970 0.0120 0.848 0.0200 -1OY C15 H9 SINGLE n 1.089 0.0100 0.988 0.0200 -1OY C15 H10 SINGLE n 1.089 0.0100 0.988 0.0200 -1OY O15 H11 SINGLE n 0.970 0.0120 0.846 0.0200 -1OY N1 H12 SINGLE n 1.036 0.0160 0.890 0.0200 -1OY C2 H14 SINGLE n 1.089 0.0100 0.987 0.0153 -1OY C26 H15 SINGLE n 1.082 0.0130 0.937 0.0100 -1OY C25 H16 SINGLE n 1.082 0.0130 0.943 0.0200 -1OY C24 H17 SINGLE n 1.082 0.0130 0.943 0.0103 -1OY C33 H18 SINGLE n 1.082 0.0130 0.946 0.0100 -1OY C36 H19 SINGLE n 1.082 0.0130 0.943 0.0164 -1OY C35 H20 SINGLE n 1.082 0.0130 0.939 0.0176 -1OY C4 H21 SINGLE n 1.089 0.0100 0.990 0.0167 -1OY C41 H22 SINGLE n 1.089 0.0100 0.979 0.0139 -1OY C41 H23 SINGLE n 1.089 0.0100 0.979 0.0139 -1OY C45 H24 SINGLE n 1.089 0.0100 0.973 0.0146 -1OY C45 H25 SINGLE n 1.089 0.0100 0.973 0.0146 -1OY C45 H26 SINGLE n 1.089 0.0100 0.973 0.0146 -1OY C44 H27 SINGLE n 1.089 0.0100 0.973 0.0146 -1OY C44 H28 SINGLE n 1.089 0.0100 0.973 0.0146 -1OY C44 H29 SINGLE n 1.089 0.0100 0.973 0.0146 -1OY C43 H30 SINGLE n 1.089 0.0100 0.973 0.0146 -1OY C43 H31 SINGLE n 1.089 0.0100 0.973 0.0146 -1OY C43 H32 SINGLE n 1.089 0.0100 0.973 0.0146 +1OY C34 CL3 SINGLE n 1.738 0.0100 1.738 0.0100 +1OY C42 C44 SINGLE n 1.531 0.0122 1.531 0.0122 +1OY C33 C34 SINGLE y 1.387 0.0100 1.387 0.0100 +1OY C32 C33 DOUBLE y 1.378 0.0100 1.378 0.0100 +1OY C32 F3 SINGLE n 1.361 0.0200 1.361 0.0200 +1OY C42 C45 SINGLE n 1.531 0.0122 1.531 0.0122 +1OY C14 O14 SINGLE n 1.431 0.0106 1.431 0.0106 +1OY C35 C34 DOUBLE y 1.383 0.0100 1.383 0.0100 +1OY C31 C32 SINGLE y 1.385 0.0117 1.385 0.0117 +1OY C42 C43 SINGLE n 1.531 0.0122 1.531 0.0122 +1OY C41 C42 SINGLE n 1.545 0.0165 1.545 0.0165 +1OY C13 C14 SINGLE n 1.523 0.0100 1.523 0.0100 +1OY C14 C15 SINGLE n 1.514 0.0100 1.514 0.0100 +1OY C12 C13 SINGLE n 1.514 0.0200 1.514 0.0200 +1OY N11 C12 SINGLE n 1.454 0.0100 1.454 0.0100 +1OY C36 C35 SINGLE y 1.384 0.0100 1.384 0.0100 +1OY C22 F2 SINGLE n 1.349 0.0100 1.349 0.0100 +1OY C4 C41 SINGLE n 1.528 0.0139 1.528 0.0139 +1OY N1 C4 SINGLE n 1.470 0.0127 1.470 0.0127 +1OY C3 C4 SINGLE n 1.547 0.0108 1.547 0.0108 +1OY C10 N11 SINGLE n 1.339 0.0100 1.339 0.0100 +1OY C31 C36 DOUBLE y 1.393 0.0114 1.393 0.0114 +1OY C3 C31 SINGLE n 1.524 0.0100 1.524 0.0100 +1OY C15 O15 SINGLE n 1.424 0.0117 1.424 0.0117 +1OY C1 N1 SINGLE n 1.462 0.0106 1.462 0.0106 +1OY C2 C3 SINGLE n 1.547 0.0108 1.547 0.0108 +1OY C3 C37 SINGLE n 1.473 0.0100 1.473 0.0100 +1OY C10 O10 DOUBLE n 1.233 0.0100 1.233 0.0100 +1OY C1 C10 SINGLE n 1.521 0.0100 1.521 0.0100 +1OY C1 C2 SINGLE n 1.537 0.0116 1.537 0.0116 +1OY C2 C21 SINGLE n 1.512 0.0100 1.512 0.0100 +1OY C21 C22 SINGLE y 1.386 0.0111 1.386 0.0111 +1OY C22 C23 DOUBLE y 1.383 0.0100 1.383 0.0100 +1OY C23 CL2 SINGLE n 1.731 0.0100 1.731 0.0100 +1OY C21 C26 DOUBLE y 1.387 0.0100 1.387 0.0100 +1OY C37 N37 TRIPLE n 1.139 0.0100 1.139 0.0100 +1OY C23 C24 SINGLE y 1.374 0.0100 1.374 0.0100 +1OY C26 C25 SINGLE y 1.387 0.0101 1.387 0.0101 +1OY C25 C24 DOUBLE y 1.379 0.0100 1.379 0.0100 +1OY C1 H1 SINGLE n 1.092 0.0100 0.986 0.0100 +1OY N11 H2 SINGLE n 1.013 0.0120 0.889 0.0200 +1OY C12 H3 SINGLE n 1.092 0.0100 0.979 0.0175 +1OY C12 H4 SINGLE n 1.092 0.0100 0.979 0.0175 +1OY C13 H5 SINGLE n 1.092 0.0100 0.982 0.0192 +1OY C13 H6 SINGLE n 1.092 0.0100 0.982 0.0192 +1OY C14 H7 SINGLE n 1.092 0.0100 0.997 0.0130 +1OY O14 H8 SINGLE n 0.972 0.0180 0.864 0.0200 +1OY C15 H9 SINGLE n 1.092 0.0100 0.983 0.0103 +1OY C15 H10 SINGLE n 1.092 0.0100 0.983 0.0103 +1OY O15 H11 SINGLE n 0.972 0.0180 0.846 0.0200 +1OY N1 H12 SINGLE n 1.018 0.0520 0.879 0.0200 +1OY C2 H14 SINGLE n 1.092 0.0100 0.989 0.0172 +1OY C26 H15 SINGLE n 1.085 0.0150 0.939 0.0100 +1OY C25 H16 SINGLE n 1.085 0.0150 0.942 0.0200 +1OY C24 H17 SINGLE n 1.085 0.0150 0.943 0.0100 +1OY C33 H18 SINGLE n 1.085 0.0150 0.946 0.0100 +1OY C36 H19 SINGLE n 1.085 0.0150 0.942 0.0158 +1OY C35 H20 SINGLE n 1.085 0.0150 0.939 0.0151 +1OY C4 H21 SINGLE n 1.092 0.0100 0.991 0.0163 +1OY C41 H22 SINGLE n 1.092 0.0100 0.982 0.0102 +1OY C41 H23 SINGLE n 1.092 0.0100 0.982 0.0102 +1OY C45 H24 SINGLE n 1.092 0.0100 0.975 0.0146 +1OY C45 H25 SINGLE n 1.092 0.0100 0.975 0.0146 +1OY C45 H26 SINGLE n 1.092 0.0100 0.975 0.0146 +1OY C44 H27 SINGLE n 1.092 0.0100 0.975 0.0146 +1OY C44 H28 SINGLE n 1.092 0.0100 0.975 0.0146 +1OY C44 H29 SINGLE n 1.092 0.0100 0.975 0.0146 +1OY C43 H30 SINGLE n 1.092 0.0100 0.975 0.0146 +1OY C43 H31 SINGLE n 1.092 0.0100 0.975 0.0146 +1OY C43 H32 SINGLE n 1.092 0.0100 0.975 0.0146 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -176,132 +250,133 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1OY N1 C1 C10 111.420 2.45 -1OY N1 C1 C2 103.104 2.01 -1OY N1 C1 H1 109.296 1.50 -1OY C10 C1 C2 111.721 1.50 -1OY C10 C1 H1 109.935 1.50 -1OY C2 C1 H1 109.251 1.50 -1OY N11 C10 O10 123.211 1.50 -1OY N11 C10 C1 115.573 1.64 -1OY O10 C10 C1 121.216 1.50 -1OY C12 N11 C10 122.174 1.50 -1OY C12 N11 H2 118.760 1.50 -1OY C10 N11 H2 119.067 1.50 -1OY C13 C12 N11 112.211 1.50 -1OY C13 C12 H3 109.099 1.50 -1OY C13 C12 H4 109.099 1.50 -1OY N11 C12 H3 108.475 1.75 -1OY N11 C12 H4 108.475 1.75 -1OY H3 C12 H4 107.877 1.50 -1OY C14 C13 C12 114.702 1.76 -1OY C14 C13 H5 108.468 1.50 -1OY C14 C13 H6 108.468 1.50 -1OY C12 C13 H5 108.805 1.50 -1OY C12 C13 H6 108.805 1.50 -1OY H5 C13 H6 107.742 1.50 -1OY O14 C14 C13 109.024 2.32 -1OY O14 C14 C15 109.314 1.96 -1OY O14 C14 H7 108.183 1.96 -1OY C13 C14 C15 110.883 1.50 -1OY C13 C14 H7 108.603 1.50 -1OY C15 C14 H7 108.656 1.50 -1OY C14 O14 H8 109.265 3.00 -1OY C14 C15 O15 111.469 1.50 -1OY C14 C15 H9 109.582 1.50 -1OY C14 C15 H10 109.582 1.50 -1OY O15 C15 H9 109.268 1.50 -1OY O15 C15 H10 109.268 1.50 -1OY H9 C15 H10 108.313 1.50 -1OY C15 O15 H11 108.280 3.00 -1OY C4 N1 C1 109.056 3.00 -1OY C4 N1 H12 110.078 2.70 -1OY C1 N1 H12 109.307 3.00 -1OY C3 C2 C1 104.443 2.26 -1OY C3 C2 C21 114.426 2.29 -1OY C3 C2 H14 106.714 1.50 -1OY C1 C2 C21 114.911 1.50 -1OY C1 C2 H14 108.189 1.50 -1OY C21 C2 H14 107.577 1.50 -1OY C2 C21 C22 120.456 1.56 -1OY C2 C21 C26 120.428 1.56 -1OY C22 C21 C26 119.115 1.74 -1OY C21 C26 C25 120.703 1.50 -1OY C21 C26 H15 119.533 1.50 -1OY C25 C26 H15 119.764 1.50 -1OY C26 C25 C24 120.701 1.50 -1OY C26 C25 H16 119.687 1.50 -1OY C24 C25 H16 119.612 1.50 -1OY F2 C22 C21 120.168 1.50 -1OY F2 C22 C23 119.361 1.50 -1OY C21 C22 C23 120.471 1.50 -1OY C22 C23 CL2 119.899 1.50 -1OY C22 C23 C24 119.442 1.50 -1OY CL2 C23 C24 120.658 1.50 -1OY C23 C24 C25 119.567 1.50 -1OY C23 C24 H17 119.966 1.50 -1OY C25 C24 H17 120.467 1.50 -1OY C4 C3 C31 114.426 2.29 -1OY C4 C3 C2 104.443 2.26 -1OY C4 C3 C37 111.690 2.21 -1OY C31 C3 C2 114.426 2.29 -1OY C31 C3 C37 111.576 1.50 -1OY C2 C3 C37 111.690 2.21 -1OY C3 C37 N37 177.846 1.50 -1OY C32 C31 C36 119.257 1.74 -1OY C32 C31 C3 120.372 1.50 -1OY C36 C31 C3 120.372 1.50 -1OY C33 C32 F3 118.956 1.50 -1OY C33 C32 C31 120.613 1.50 -1OY F3 C32 C31 120.431 1.50 -1OY C34 C33 C32 118.444 1.50 -1OY C34 C33 H18 121.032 1.50 -1OY C32 C33 H18 120.524 1.50 -1OY C35 C36 C31 120.845 1.50 -1OY C35 C36 H19 119.530 1.50 -1OY C31 C36 H19 119.625 1.50 -1OY C34 C35 C36 119.292 1.50 -1OY C34 C35 H20 120.361 1.50 -1OY C36 C35 H20 120.347 1.50 -1OY CL3 C34 C33 118.903 1.50 -1OY CL3 C34 C35 119.547 1.50 -1OY C33 C34 C35 121.550 1.50 -1OY C41 C4 N1 111.633 2.37 -1OY C41 C4 C3 113.745 2.48 -1OY C41 C4 H21 109.564 1.50 -1OY N1 C4 C3 103.104 2.01 -1OY N1 C4 H21 108.836 1.79 -1OY C3 C4 H21 106.714 1.50 -1OY C42 C41 C4 112.518 2.73 -1OY C42 C41 H22 107.494 1.50 -1OY C42 C41 H23 107.494 1.50 -1OY C4 C41 H22 108.748 1.50 -1OY C4 C41 H23 108.748 1.50 -1OY H22 C41 H23 107.535 1.50 -1OY C44 C42 C45 108.998 1.59 -1OY C44 C42 C43 108.998 1.59 -1OY C44 C42 C41 109.800 2.49 -1OY C45 C42 C43 108.998 1.59 -1OY C45 C42 C41 109.800 2.49 -1OY C43 C42 C41 109.800 2.49 -1OY C42 C45 H24 109.481 1.50 -1OY C42 C45 H25 109.481 1.50 -1OY C42 C45 H26 109.481 1.50 -1OY H24 C45 H25 109.377 1.50 -1OY H24 C45 H26 109.377 1.50 -1OY H25 C45 H26 109.377 1.50 -1OY C42 C44 H27 109.481 1.50 -1OY C42 C44 H28 109.481 1.50 -1OY C42 C44 H29 109.481 1.50 -1OY H27 C44 H28 109.377 1.50 -1OY H27 C44 H29 109.377 1.50 -1OY H28 C44 H29 109.377 1.50 -1OY C42 C43 H30 109.481 1.50 -1OY C42 C43 H31 109.481 1.50 -1OY C42 C43 H32 109.481 1.50 -1OY H30 C43 H31 109.377 1.50 -1OY H30 C43 H32 109.377 1.50 -1OY H31 C43 H32 109.377 1.50 +1OY N1 C1 C10 112.226 1.50 +1OY N1 C1 C2 104.673 3.00 +1OY N1 C1 H1 109.310 1.50 +1OY C10 C1 C2 112.109 2.35 +1OY C10 C1 H1 109.705 1.65 +1OY C2 C1 H1 108.829 3.00 +1OY N11 C10 O10 123.269 1.50 +1OY N11 C10 C1 115.910 3.00 +1OY O10 C10 C1 120.821 2.39 +1OY C12 N11 C10 122.617 1.50 +1OY C12 N11 H2 118.294 3.00 +1OY C10 N11 H2 119.089 1.50 +1OY C13 C12 N11 112.278 3.00 +1OY C13 C12 H3 109.155 1.50 +1OY C13 C12 H4 109.155 1.50 +1OY N11 C12 H3 108.878 3.00 +1OY N11 C12 H4 108.878 3.00 +1OY H3 C12 H4 107.932 1.94 +1OY C14 C13 C12 115.056 3.00 +1OY C14 C13 H5 108.489 1.50 +1OY C14 C13 H6 108.489 1.50 +1OY C12 C13 H5 108.801 1.50 +1OY C12 C13 H6 108.801 1.50 +1OY H5 C13 H6 107.593 1.50 +1OY O14 C14 C13 109.120 3.00 +1OY O14 C14 C15 109.162 3.00 +1OY O14 C14 H7 108.176 3.00 +1OY C13 C14 C15 109.223 3.00 +1OY C13 C14 H7 108.640 2.13 +1OY C15 C14 H7 108.615 1.79 +1OY C14 O14 H8 109.126 3.00 +1OY C14 C15 O15 111.540 1.86 +1OY C14 C15 H9 109.594 1.50 +1OY C14 C15 H10 109.594 1.50 +1OY O15 C15 H9 109.147 1.50 +1OY O15 C15 H10 109.147 1.50 +1OY H9 C15 H10 108.342 2.03 +1OY C15 O15 H11 108.800 3.00 +1OY C4 N1 C1 108.354 3.00 +1OY C4 N1 H12 112.222 3.00 +1OY C1 N1 H12 114.056 3.00 +1OY C3 C2 C1 104.595 3.00 +1OY C3 C2 C21 116.409 1.81 +1OY C3 C2 H14 106.501 1.50 +1OY C1 C2 C21 115.376 2.19 +1OY C1 C2 H14 107.701 3.00 +1OY C21 C2 H14 107.526 1.50 +1OY C2 C21 C22 120.428 2.71 +1OY C2 C21 C26 120.432 2.69 +1OY C22 C21 C26 119.141 2.79 +1OY C21 C26 C25 120.683 1.50 +1OY C21 C26 H15 119.554 1.50 +1OY C25 C26 H15 119.763 1.50 +1OY C26 C25 C24 120.628 1.50 +1OY C26 C25 H16 119.733 1.50 +1OY C24 C25 H16 119.639 1.50 +1OY F2 C22 C21 119.470 1.50 +1OY F2 C22 C23 120.078 1.50 +1OY C21 C22 C23 120.453 1.50 +1OY C22 C23 CL2 119.353 1.50 +1OY C22 C23 C24 119.589 1.50 +1OY CL2 C23 C24 121.058 1.50 +1OY C23 C24 C25 119.502 1.50 +1OY C23 C24 H17 120.022 1.50 +1OY C25 C24 H17 120.480 1.50 +1OY C4 C3 C31 112.822 3.00 +1OY C4 C3 C2 104.595 3.00 +1OY C4 C3 C37 111.454 3.00 +1OY C31 C3 C2 112.822 3.00 +1OY C31 C3 C37 110.726 1.50 +1OY C2 C3 C37 111.454 3.00 +1OY C3 C37 N37 180.000 3.00 +1OY C32 C31 C36 118.784 2.79 +1OY C32 C31 C3 120.715 1.50 +1OY C36 C31 C3 120.501 1.69 +1OY C33 C32 F3 119.106 1.50 +1OY C33 C32 C31 123.018 1.50 +1OY F3 C32 C31 117.877 1.50 +1OY C34 C33 C32 117.973 1.50 +1OY C34 C33 H18 121.262 1.50 +1OY C32 C33 H18 120.765 1.50 +1OY C35 C36 C31 120.327 1.50 +1OY C35 C36 H19 119.787 1.50 +1OY C31 C36 H19 119.886 1.50 +1OY C34 C35 C36 118.741 1.50 +1OY C34 C35 H20 120.622 1.50 +1OY C36 C35 H20 120.636 1.50 +1OY CL3 C34 C33 119.061 1.50 +1OY CL3 C34 C35 119.782 1.50 +1OY C33 C34 C35 121.158 1.50 +1OY C41 C4 N1 111.789 1.50 +1OY C41 C4 C3 113.530 3.00 +1OY C41 C4 H21 109.331 1.50 +1OY N1 C4 C3 103.539 3.00 +1OY N1 C4 H21 109.010 2.86 +1OY C3 C4 H21 106.501 1.50 +1OY C42 C41 C4 117.078 1.50 +1OY C42 C41 H22 107.523 1.50 +1OY C42 C41 H23 107.523 1.50 +1OY C4 C41 H22 108.878 2.40 +1OY C4 C41 H23 108.878 2.40 +1OY H22 C41 H23 107.599 1.64 +1OY C44 C42 C45 108.984 2.31 +1OY C44 C42 C43 108.984 2.31 +1OY C44 C42 C41 109.948 3.00 +1OY C45 C42 C43 108.984 2.31 +1OY C45 C42 C41 109.948 3.00 +1OY C43 C42 C41 109.948 3.00 +1OY C42 C45 H24 109.444 1.50 +1OY C42 C45 H25 109.444 1.50 +1OY C42 C45 H26 109.444 1.50 +1OY H24 C45 H25 109.371 1.86 +1OY H24 C45 H26 109.371 1.86 +1OY H25 C45 H26 109.371 1.86 +1OY C42 C44 H27 109.444 1.50 +1OY C42 C44 H28 109.444 1.50 +1OY C42 C44 H29 109.444 1.50 +1OY H27 C44 H28 109.371 1.86 +1OY H27 C44 H29 109.371 1.86 +1OY H28 C44 H29 109.371 1.86 +1OY C42 C43 H30 109.444 1.50 +1OY C42 C43 H31 109.444 1.50 +1OY C42 C43 H32 109.444 1.50 +1OY H30 C43 H31 109.371 1.86 +1OY H30 C43 H32 109.371 1.86 +1OY H31 C43 H32 109.371 1.86 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -312,38 +387,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1OY sp2_sp3_13 N11 C10 C1 N1 0.000 10.0 6 -1OY sp3_sp3_3 C10 C1 N1 C4 -60.000 10.0 3 -1OY sp3_sp3_112 C10 C1 C2 C3 60.000 10.0 3 -1OY sp3_sp3_9 C41 C4 N1 C1 180.000 10.0 3 -1OY sp2_sp3_19 C22 C21 C2 C3 150.000 10.0 6 -1OY sp3_sp3_24 C1 C2 C3 C37 180.000 10.0 3 -1OY const_47 C2 C21 C26 C25 180.000 10.0 2 -1OY const_sp2_sp2_4 C2 C21 C22 F2 0.000 5.0 2 -1OY const_17 C24 C25 C26 C21 0.000 10.0 2 -1OY const_13 C23 C24 C25 C26 0.000 10.0 2 -1OY const_sp2_sp2_8 F2 C22 C23 CL2 0.000 5.0 2 -1OY const_11 CL2 C23 C24 C25 180.000 10.0 2 -1OY sp2_sp2_3 O10 C10 N11 C12 0.000 5.0 2 -1OY sp2_sp3_9 C32 C31 C3 C37 30.000 10.0 6 -1OY sp3_sp3_20 C37 C3 C4 C41 -60.000 10.0 3 -1OY const_22 C36 C31 C32 F3 180.000 10.0 2 -1OY const_41 C32 C31 C36 C35 0.000 10.0 2 -1OY const_27 F3 C32 C33 C34 180.000 10.0 2 -1OY const_30 C32 C33 C34 CL3 180.000 10.0 2 -1OY const_37 C34 C35 C36 C31 0.000 10.0 2 -1OY const_35 CL3 C34 C35 C36 180.000 10.0 2 -1OY sp2_sp3_2 C10 N11 C12 C13 120.000 10.0 6 -1OY sp3_sp3_97 N1 C4 C41 C42 180.000 10.0 3 -1OY sp3_sp3_62 C4 C41 C42 C44 -60.000 10.0 3 -1OY sp3_sp3_40 C44 C42 C45 H24 180.000 10.0 3 -1OY sp3_sp3_34 C45 C42 C44 H27 60.000 10.0 3 -1OY sp3_sp3_55 C44 C42 C43 H30 60.000 10.0 3 -1OY sp3_sp3_88 N11 C12 C13 C14 180.000 10.0 3 -1OY sp3_sp3_70 C12 C13 C14 O14 180.000 10.0 3 -1OY sp3_sp3_49 C13 C14 O14 H8 180.000 10.0 3 -1OY sp3_sp3_79 O14 C14 C15 O15 180.000 10.0 3 -1OY sp3_sp3_106 C14 C15 O15 H11 180.000 10.0 3 +1OY sp2_sp3_1 N11 C10 C1 N1 0.000 20.0 6 +1OY sp3_sp3_1 C10 C1 N1 C4 -60.000 10.0 3 +1OY sp3_sp3_2 C10 C1 C2 C3 60.000 10.0 3 +1OY sp3_sp3_3 C41 C4 N1 C1 180.000 10.0 3 +1OY sp2_sp3_2 C22 C21 C2 C3 150.000 20.0 6 +1OY sp3_sp3_4 C1 C2 C3 C37 180.000 10.0 3 +1OY const_0 C2 C21 C26 C25 180.000 0.0 1 +1OY const_1 C2 C21 C22 F2 0.000 0.0 1 +1OY const_2 C24 C25 C26 C21 0.000 0.0 1 +1OY const_3 C23 C24 C25 C26 0.000 0.0 1 +1OY const_4 F2 C22 C23 CL2 0.000 0.0 1 +1OY const_5 CL2 C23 C24 C25 180.000 0.0 1 +1OY sp2_sp2_1 O10 C10 N11 C12 0.000 5.0 2 +1OY sp2_sp3_3 C32 C31 C3 C37 30.000 20.0 6 +1OY sp3_sp3_5 C37 C3 C4 C41 -60.000 10.0 3 +1OY const_6 C36 C31 C32 F3 180.000 0.0 1 +1OY const_7 C32 C31 C36 C35 0.000 0.0 1 +1OY const_8 F3 C32 C33 C34 180.000 0.0 1 +1OY const_9 C32 C33 C34 CL3 180.000 0.0 1 +1OY const_10 C34 C35 C36 C31 0.000 0.0 1 +1OY const_11 CL3 C34 C35 C36 180.000 0.0 1 +1OY sp2_sp3_4 C10 N11 C12 C13 120.000 20.0 6 +1OY sp3_sp3_6 N1 C4 C41 C42 180.000 10.0 3 +1OY sp3_sp3_7 C4 C41 C42 C44 -60.000 10.0 3 +1OY sp3_sp3_8 C44 C42 C45 H24 180.000 10.0 3 +1OY sp3_sp3_9 C45 C42 C44 H27 60.000 10.0 3 +1OY sp3_sp3_10 C44 C42 C43 H30 60.000 10.0 3 +1OY sp3_sp3_11 N11 C12 C13 C14 180.000 10.0 3 +1OY sp3_sp3_12 C12 C13 C14 O14 180.000 10.0 3 +1OY sp3_sp3_13 C13 C14 O14 H8 180.000 10.0 3 +1OY sp3_sp3_14 O14 C14 C15 O15 180.000 10.0 3 +1OY sp3_sp3_15 C14 C15 O15 H11 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -352,69 +428,95 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1OY chir_1 C1 N1 C10 C2 negative -1OY chir_2 C14 O14 C15 C13 positive -1OY chir_3 C2 C1 C21 C3 positive -1OY chir_4 C3 C37 C4 C31 negative -1OY chir_5 C4 N1 C3 C41 positive -1OY chir_6 C42 C41 C44 C45 both -1OY chir_7 N1 C1 C4 H12 both +1OY chir_1 C1 N1 C10 C2 negative +1OY chir_2 C14 O14 C15 C13 positive +1OY chir_3 C2 C1 C21 C3 positive +1OY chir_4 C3 C37 C4 C31 negative +1OY chir_5 C4 N1 C3 C41 positive +1OY chir_6 C42 C41 C44 C45 both +1OY chir_7 N1 C1 C4 H12 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1OY plan-1 C2 0.020 -1OY plan-1 C21 0.020 -1OY plan-1 C22 0.020 -1OY plan-1 C23 0.020 -1OY plan-1 C24 0.020 -1OY plan-1 C25 0.020 -1OY plan-1 C26 0.020 -1OY plan-1 CL2 0.020 -1OY plan-1 F2 0.020 -1OY plan-1 H15 0.020 -1OY plan-1 H16 0.020 -1OY plan-1 H17 0.020 -1OY plan-2 C3 0.020 -1OY plan-2 C31 0.020 -1OY plan-2 C32 0.020 -1OY plan-2 C33 0.020 -1OY plan-2 C34 0.020 -1OY plan-2 C35 0.020 -1OY plan-2 C36 0.020 -1OY plan-2 CL3 0.020 -1OY plan-2 F3 0.020 -1OY plan-2 H18 0.020 -1OY plan-2 H19 0.020 -1OY plan-2 H20 0.020 -1OY plan-3 C1 0.020 -1OY plan-3 C10 0.020 -1OY plan-3 N11 0.020 -1OY plan-3 O10 0.020 -1OY plan-4 C10 0.020 -1OY plan-4 C12 0.020 -1OY plan-4 H2 0.020 -1OY plan-4 N11 0.020 +1OY plan-1 C2 0.020 +1OY plan-1 C21 0.020 +1OY plan-1 C22 0.020 +1OY plan-1 C23 0.020 +1OY plan-1 C24 0.020 +1OY plan-1 C25 0.020 +1OY plan-1 C26 0.020 +1OY plan-1 CL2 0.020 +1OY plan-1 F2 0.020 +1OY plan-1 H15 0.020 +1OY plan-1 H16 0.020 +1OY plan-1 H17 0.020 +1OY plan-2 C3 0.020 +1OY plan-2 C31 0.020 +1OY plan-2 C32 0.020 +1OY plan-2 C33 0.020 +1OY plan-2 C34 0.020 +1OY plan-2 C35 0.020 +1OY plan-2 C36 0.020 +1OY plan-2 CL3 0.020 +1OY plan-2 F3 0.020 +1OY plan-2 H18 0.020 +1OY plan-2 H19 0.020 +1OY plan-2 H20 0.020 +1OY plan-3 C1 0.020 +1OY plan-3 C10 0.020 +1OY plan-3 N11 0.020 +1OY plan-3 O10 0.020 +1OY plan-4 C10 0.020 +1OY plan-4 C12 0.020 +1OY plan-4 H2 0.020 +1OY plan-4 N11 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1OY ring-1 C1 NO +1OY ring-1 N1 NO +1OY ring-1 C2 NO +1OY ring-1 C3 NO +1OY ring-1 C4 NO +1OY ring-2 C21 YES +1OY ring-2 C26 YES +1OY ring-2 C25 YES +1OY ring-2 C22 YES +1OY ring-2 C23 YES +1OY ring-2 C24 YES +1OY ring-3 C31 YES +1OY ring-3 C32 YES +1OY ring-3 C33 YES +1OY ring-3 C36 YES +1OY ring-3 C35 YES +1OY ring-3 C34 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1OY SMILES ACDLabs 12.01 Clc1cccc(c1F)C3C(C(=O)NCCC(O)CO)NC(CC(C)(C)C)C3(C#N)c2ccc(Cl)cc2F -1OY InChI InChI 1.03 InChI=1S/C27H31Cl2F2N3O3/c1-26(2,3)12-21-27(14-32,18-8-7-15(28)11-20(18)30)22(17-5-4-6-19(29)23(17)31)24(34-21)25(37)33-10-9-16(36)13-35/h4-8,11,16,21-22,24,34-36H,9-10,12-13H2,1-3H3,(H,33,37)/t16-,21-,22-,24+,27-/m0/s1 -1OY InChIKey InChI 1.03 MSOWFEGZEMCNQZ-UIHIWPSYSA-N -1OY SMILES_CANONICAL CACTVS 3.370 CC(C)(C)C[C@@H]1N[C@H]([C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c3ccc(Cl)cc3F)C(=O)NCC[C@H](O)CO -1OY SMILES CACTVS 3.370 CC(C)(C)C[CH]1N[CH]([CH](c2cccc(Cl)c2F)[C]1(C#N)c3ccc(Cl)cc3F)C(=O)NCC[CH](O)CO -1OY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CC(C)(C)C[C@H]1[C@]([C@H]([C@@H](N1)C(=O)NCC[C@@H](CO)O)c2cccc(c2F)Cl)(C#N)c3ccc(cc3F)Cl -1OY SMILES "OpenEye OEToolkits" 1.7.6 CC(C)(C)CC1C(C(C(N1)C(=O)NCCC(CO)O)c2cccc(c2F)Cl)(C#N)c3ccc(cc3F)Cl +1OY SMILES ACDLabs 12.01 "Clc1cccc(c1F)C3C(C(=O)NCCC(O)CO)NC(CC(C)(C)C)C3(C#N)c2ccc(Cl)cc2F" +1OY InChI InChI 1.03 "InChI=1S/C27H31Cl2F2N3O3/c1-26(2,3)12-21-27(14-32,18-8-7-15(28)11-20(18)30)22(17-5-4-6-19(29)23(17)31)24(34-21)25(37)33-10-9-16(36)13-35/h4-8,11,16,21-22,24,34-36H,9-10,12-13H2,1-3H3,(H,33,37)/t16-,21-,22-,24+,27-/m0/s1" +1OY InChIKey InChI 1.03 MSOWFEGZEMCNQZ-UIHIWPSYSA-N +1OY SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)C[C@@H]1N[C@H]([C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c3ccc(Cl)cc3F)C(=O)NCC[C@H](O)CO" +1OY SMILES CACTVS 3.370 "CC(C)(C)C[CH]1N[CH]([CH](c2cccc(Cl)c2F)[C]1(C#N)c3ccc(Cl)cc3F)C(=O)NCC[CH](O)CO" +1OY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)C[C@H]1[C@]([C@H]([C@@H](N1)C(=O)NCC[C@@H](CO)O)c2cccc(c2F)Cl)(C#N)c3ccc(cc3F)Cl" +1OY SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)CC1C(C(C(N1)C(=O)NCCC(CO)O)c2cccc(c2F)Cl)(C#N)c3ccc(cc3F)Cl" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1OY acedrg 243 "dictionary generator" -1OY acedrg_database 11 "data source" -1OY rdkit 2017.03.2 "Chemoinformatics tool" -1OY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1OY acedrg 326 "dictionary generator" +1OY acedrg_database 12 "data source" +1OY rdkit 2023.03.3 "Chemoinformatics tool" +1OY servalcat 0.4.120 'optimization tool' diff --git a/1/1Q3.cif b/1/1Q3.cif index 0b43a62f0..06baadfd4 100644 --- a/1/1Q3.cif +++ b/1/1Q3.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,110 +7,156 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1Q3 1Q3 (1R,2S)-2-{[8-oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile NON-POLYMER 39 24 . -# +1Q3 1Q3 "(1R,2S)-2-{[8-oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile" NON-POLYMER 39 24 . + data_comp_1Q3 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1Q3 C1 C CH2 0 25.534 6.362 1.022 -1Q3 C2 C CR16 0 26.636 7.284 0.574 -1Q3 N3 N NRD6 0 27.759 6.892 -0.014 -1Q3 C5 C CR6 0 28.180 5.634 0.205 -1Q3 O6 O O 0 29.401 5.379 0.091 -1Q3 C7 C CR66 0 27.233 4.568 0.578 -1Q3 C8 C CR66 0 25.929 4.921 0.982 -1Q3 C9 C CR6 0 25.038 3.887 1.335 -1Q3 N10 N NRD6 0 25.444 2.605 1.280 -1Q3 C11 C CR6 0 26.724 2.318 0.880 -1Q3 N12 N NRD6 0 27.607 3.261 0.535 -1Q3 C13 C CR5 0 27.144 0.907 0.828 -1Q3 C14 C CR15 0 28.386 0.407 0.473 -1Q3 N15 N NR5 0 28.312 -0.918 0.568 -1Q3 N17 N NRD5 0 27.085 -1.323 0.967 -1Q3 C18 C CR15 0 26.364 -0.224 1.129 -1Q3 N19 N NT1 0 23.744 4.137 1.741 -1Q3 C20 C CH1 0 23.390 4.708 3.048 -1Q3 C21 C CH2 0 22.350 5.834 2.969 -1Q3 C22 C CH2 0 20.993 5.150 3.138 -1Q3 C23 C CH2 0 21.285 3.724 3.580 -1Q3 C24 C CH1 0 22.742 3.731 4.038 -1Q3 C25 C CSP 0 23.340 2.395 3.995 -1Q3 N26 N NSP 0 23.782 1.336 3.930 -1Q3 H1 H H 0 25.276 6.600 1.945 -1Q3 H2 H H 0 24.748 6.497 0.439 -1Q3 H3 H H 0 26.517 8.241 0.726 -1Q3 H4 H H 0 29.139 0.911 0.214 -1Q3 H5 H H 0 28.978 -1.489 0.394 -1Q3 H6 H H 0 25.463 -0.227 1.406 -1Q3 H7 H H 0 23.166 4.287 1.107 -1Q3 H8 H H 0 24.217 5.071 3.458 -1Q3 H9 H H 0 22.499 6.492 3.683 -1Q3 H10 H H 0 22.402 6.294 2.102 -1Q3 H11 H H 0 20.497 5.154 2.289 -1Q3 H12 H H 0 20.454 5.618 3.814 -1Q3 H13 H H 0 21.156 3.097 2.833 -1Q3 H14 H H 0 20.689 3.462 4.318 -1Q3 H15 H H 0 22.811 4.093 4.970 +1Q3 C1 C1 C CH2 0 -0.493 3.210 -0.970 +1Q3 C2 C2 C CR16 0 0.184 4.511 -1.289 +1Q3 N3 N3 N N20 0 1.502 4.695 -1.316 +1Q3 C5 C5 C CR6 0 2.328 3.658 -1.040 +1Q3 O6 O6 O O 0 3.540 3.869 -1.076 +1Q3 C7 C7 C CR66 0 1.842 2.334 -0.708 +1Q3 C8 C8 C CR66 0 0.461 2.073 -0.663 +1Q3 C9 C9 C CR6 0 0.068 0.750 -0.330 +1Q3 N10 N10 N N20 0 1.008 -0.178 -0.079 +1Q3 C11 C11 C CR6 0 2.320 0.158 -0.144 +1Q3 N12 N12 N N20 0 2.735 1.364 -0.446 +1Q3 C13 C13 C CR5 0 3.328 -0.883 0.139 +1Q3 C14 C14 C CR15 0 3.111 -2.216 0.472 +1Q3 N15 N15 N NH1 0 4.314 -2.781 0.639 +1Q3 N17 N17 N N20 0 5.310 -1.907 0.439 +1Q3 C18 C18 C CR15 0 4.720 -0.758 0.137 +1Q3 N19 N19 N NH1 0 -1.269 0.359 -0.251 +1Q3 C20 C20 C CH1 0 -1.786 -0.972 0.032 +1Q3 C21 C21 C CH2 0 -1.858 -1.293 1.539 +1Q3 C22 C22 C CH2 0 -2.879 -2.414 1.693 +1Q3 C23 C23 C CH2 0 -3.589 -2.559 0.371 +1Q3 C24 C24 C CH1 0 -3.215 -1.317 -0.468 +1Q3 C25 C25 C CSP 0 -4.210 -0.240 -0.353 +1Q3 N26 N26 N NSP 0 -4.978 0.594 -0.263 +1Q3 H1 H1 H H 0 -1.101 3.346 -0.199 +1Q3 H2 H2 H H 0 -1.073 2.955 -1.732 +1Q3 H3 H3 H H 0 -0.319 5.297 -1.496 +1Q3 H4 H4 H H 0 2.269 -2.653 0.565 +1Q3 H5 H5 H H 0 4.463 -3.635 0.858 +1Q3 H6 H6 H H 0 5.184 0.038 -0.055 +1Q3 H7 H7 H H 0 -1.858 0.982 -0.362 +1Q3 H8 H8 H H 0 -1.188 -1.632 -0.398 +1Q3 H9 H9 H H 0 -2.139 -0.500 2.046 +1Q3 H10 H10 H H 0 -0.980 -1.580 1.871 +1Q3 H11 H11 H H 0 -3.522 -2.195 2.405 +1Q3 H12 H12 H H 0 -2.430 -3.255 1.935 +1Q3 H13 H13 H H 0 -4.557 -2.607 0.506 +1Q3 H14 H14 H H 0 -3.303 -3.378 -0.082 +1Q3 H15 H15 H H 0 -3.149 -1.577 -1.417 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1Q3 C1 C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]H)(H)2{1|C<3>,1|N<3>,2|N<2>} +1Q3 C2 C[6](C[6]C[6,6a]HH)(N[6]C[6])(H){1|O<1>,2|C<3>} +1Q3 N3 N[6](C[6]C[6,6a]O)(C[6]C[6]H){1|C<3>,1|N<2>,2|H<1>} +1Q3 C5 C[6](C[6,6a]C[6,6a]N[6a])(N[6]C[6])(O){1|C<4>,1|H<1>,2|C<3>} +1Q3 O6 O(C[6]C[6,6a]N[6]) +1Q3 C7 C[6,6a](C[6,6a]C[6a]C[6])(N[6a]C[6a])(C[6]N[6]O){1|N<2>,1|N<3>,2|C<3>,2|H<1>} +1Q3 C8 C[6,6a](C[6,6a]N[6a]C[6])(C[6a]N[6a]N)(C[6]C[6]HH){1|C<3>,1|H<1>,1|N<2>,1|O<1>} +1Q3 C9 C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a])(NC[5]H){1|N<2>,2|H<1>,3|C<3>} +1Q3 N10 N[6a](C[6a]C[5a]N[6a])(C[6a]C[6,6a]N){1|C<4>,3|C<3>} +1Q3 C11 C[6a](N[6a]C[6,6a])(C[5a]C[5a]2)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>,2|N<3>} +1Q3 N12 N[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[5a]N[6a]){1|C<4>,1|N<2>,1|O<1>,3|C<3>} +1Q3 C13 C[5a](C[5a]N[5a]H)2(C[6a]N[6a]2){1|H<1>,2|C<3>} +1Q3 C14 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(H){1|H<1>,2|N<2>} +1Q3 N15 N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>} +1Q3 N17 N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>} +1Q3 C18 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){2|H<1>,2|N<2>} +1Q3 N19 N(C[6a]C[6,6a]N[6a])(C[5]C[5]2H)(H) +1Q3 C20 C[5](C[5]C[5]CH)(C[5]C[5]HH)(NC[6a]H)(H){4|H<1>} +1Q3 C21 C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{1|C<2>,3|H<1>} +1Q3 C22 C[5](C[5]C[5]HH)2(H)2{1|C<2>,1|N<3>,2|H<1>} +1Q3 C23 C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|N<3>,3|H<1>} +1Q3 C24 C[5](C[5]C[5]HH)(C[5]C[5]HN)(CN)(H){4|H<1>} +1Q3 C25 C(C[5]C[5]2H)(N) +1Q3 N26 N(CC[5]) +1Q3 H1 H(C[6]C[6,6a]C[6]H) +1Q3 H2 H(C[6]C[6,6a]C[6]H) +1Q3 H3 H(C[6]C[6]N[6]) +1Q3 H4 H(C[5a]C[5a]N[5a]) +1Q3 H5 H(N[5a]C[5a]N[5a]) +1Q3 H6 H(C[5a]C[5a]N[5a]) +1Q3 H7 H(NC[6a]C[5]) +1Q3 H8 H(C[5]C[5]2N) +1Q3 H9 H(C[5]C[5]2H) +1Q3 H10 H(C[5]C[5]2H) +1Q3 H11 H(C[5]C[5]2H) +1Q3 H12 H(C[5]C[5]2H) +1Q3 H13 H(C[5]C[5]2H) +1Q3 H14 H(C[5]C[5]2H) +1Q3 H15 H(C[5]C[5]2C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1Q3 C14 N15 SINGLE y 1.331 0.0100 1.331 0.0100 -1Q3 N15 N17 SINGLE y 1.350 0.0100 1.350 0.0100 -1Q3 C13 C14 DOUBLE y 1.391 0.0200 1.391 0.0200 -1Q3 N17 C18 DOUBLE y 1.323 0.0100 1.323 0.0100 -1Q3 C13 C18 SINGLE y 1.407 0.0109 1.407 0.0109 -1Q3 C11 C13 SINGLE n 1.472 0.0109 1.472 0.0109 -1Q3 C11 N12 SINGLE y 1.313 0.0200 1.313 0.0200 -1Q3 C7 N12 DOUBLE y 1.344 0.0200 1.344 0.0200 -1Q3 N10 C11 DOUBLE y 1.365 0.0104 1.365 0.0104 -1Q3 C5 O6 DOUBLE n 1.251 0.0200 1.251 0.0200 -1Q3 C5 C7 SINGLE n 1.460 0.0200 1.460 0.0200 -1Q3 N3 C5 SINGLE n 1.332 0.0176 1.332 0.0176 -1Q3 C7 C8 SINGLE y 1.405 0.0135 1.405 0.0135 -1Q3 C9 N10 SINGLE y 1.341 0.0106 1.341 0.0106 -1Q3 C8 C9 DOUBLE y 1.405 0.0135 1.405 0.0135 -1Q3 C9 N19 SINGLE n 1.375 0.0200 1.375 0.0200 -1Q3 C2 N3 DOUBLE n 1.310 0.0200 1.310 0.0200 -1Q3 C1 C8 SINGLE n 1.485 0.0200 1.485 0.0200 -1Q3 N19 C20 SINGLE n 1.463 0.0182 1.463 0.0182 -1Q3 C1 C2 SINGLE n 1.502 0.0100 1.502 0.0100 -1Q3 C20 C21 SINGLE n 1.536 0.0147 1.536 0.0147 -1Q3 C21 C22 SINGLE n 1.525 0.0140 1.525 0.0140 -1Q3 C20 C24 SINGLE n 1.538 0.0153 1.538 0.0153 -1Q3 C22 C23 SINGLE n 1.511 0.0200 1.511 0.0200 -1Q3 C23 C24 SINGLE n 1.528 0.0138 1.528 0.0138 -1Q3 C24 C25 SINGLE n 1.464 0.0100 1.464 0.0100 -1Q3 C25 N26 TRIPLE n 1.149 0.0200 1.149 0.0200 -1Q3 C1 H1 SINGLE n 1.089 0.0100 0.988 0.0200 -1Q3 C1 H2 SINGLE n 1.089 0.0100 0.988 0.0200 -1Q3 C2 H3 SINGLE n 1.082 0.0130 0.976 0.0200 -1Q3 C14 H4 SINGLE n 1.082 0.0130 0.942 0.0200 -1Q3 N15 H5 SINGLE n 1.016 0.0100 0.894 0.0200 -1Q3 C18 H6 SINGLE n 1.082 0.0130 0.943 0.0100 -1Q3 N19 H7 SINGLE n 1.016 0.0100 0.870 0.0200 -1Q3 C20 H8 SINGLE n 1.089 0.0100 0.991 0.0166 -1Q3 C21 H9 SINGLE n 1.089 0.0100 0.982 0.0123 -1Q3 C21 H10 SINGLE n 1.089 0.0100 0.982 0.0123 -1Q3 C22 H11 SINGLE n 1.089 0.0100 0.983 0.0200 -1Q3 C22 H12 SINGLE n 1.089 0.0100 0.983 0.0200 -1Q3 C23 H13 SINGLE n 1.089 0.0100 0.984 0.0105 -1Q3 C23 H14 SINGLE n 1.089 0.0100 0.984 0.0105 -1Q3 C24 H15 SINGLE n 1.089 0.0100 1.003 0.0200 +1Q3 C14 N15 SINGLE y 1.340 0.0100 1.340 0.0100 +1Q3 N15 N17 SINGLE y 1.340 0.0113 1.340 0.0113 +1Q3 C13 C14 DOUBLE y 1.392 0.0178 1.392 0.0178 +1Q3 N17 C18 DOUBLE y 1.326 0.0100 1.326 0.0100 +1Q3 C13 C18 SINGLE y 1.393 0.0199 1.393 0.0199 +1Q3 C11 C13 SINGLE n 1.473 0.0119 1.473 0.0119 +1Q3 C11 N12 SINGLE y 1.310 0.0146 1.310 0.0146 +1Q3 C7 N12 DOUBLE y 1.345 0.0143 1.345 0.0143 +1Q3 N10 C11 DOUBLE y 1.352 0.0200 1.352 0.0200 +1Q3 C5 O6 DOUBLE n 1.227 0.0200 1.227 0.0200 +1Q3 C5 C7 SINGLE n 1.430 0.0200 1.430 0.0200 +1Q3 N3 C5 SINGLE n 1.346 0.0200 1.346 0.0200 +1Q3 C7 C8 SINGLE y 1.398 0.0200 1.398 0.0200 +1Q3 C9 N10 SINGLE y 1.339 0.0118 1.339 0.0118 +1Q3 C8 C9 DOUBLE y 1.398 0.0200 1.398 0.0200 +1Q3 C9 N19 SINGLE n 1.357 0.0200 1.357 0.0200 +1Q3 C2 N3 DOUBLE n 1.329 0.0200 1.329 0.0200 +1Q3 C1 C8 SINGLE n 1.498 0.0183 1.498 0.0183 +1Q3 N19 C20 SINGLE n 1.448 0.0100 1.448 0.0100 +1Q3 C1 C2 SINGLE n 1.496 0.0193 1.496 0.0193 +1Q3 C20 C21 SINGLE n 1.539 0.0159 1.539 0.0159 +1Q3 C21 C22 SINGLE n 1.520 0.0200 1.520 0.0200 +1Q3 C20 C24 SINGLE n 1.537 0.0164 1.537 0.0164 +1Q3 C22 C23 SINGLE n 1.502 0.0200 1.502 0.0200 +1Q3 C23 C24 SINGLE n 1.542 0.0119 1.542 0.0119 +1Q3 C24 C25 SINGLE n 1.468 0.0100 1.468 0.0100 +1Q3 C25 N26 TRIPLE n 1.137 0.0100 1.137 0.0100 +1Q3 C1 H1 SINGLE n 1.092 0.0100 0.991 0.0200 +1Q3 C1 H2 SINGLE n 1.092 0.0100 0.991 0.0200 +1Q3 C2 H3 SINGLE n 1.085 0.0150 0.956 0.0200 +1Q3 C14 H4 SINGLE n 1.085 0.0150 0.953 0.0184 +1Q3 N15 H5 SINGLE n 1.013 0.0120 0.894 0.0200 +1Q3 C18 H6 SINGLE n 1.085 0.0150 0.941 0.0121 +1Q3 N19 H7 SINGLE n 1.013 0.0120 0.870 0.0200 +1Q3 C20 H8 SINGLE n 1.092 0.0100 0.987 0.0188 +1Q3 C21 H9 SINGLE n 1.092 0.0100 0.982 0.0111 +1Q3 C21 H10 SINGLE n 1.092 0.0100 0.982 0.0111 +1Q3 C22 H11 SINGLE n 1.092 0.0100 0.984 0.0181 +1Q3 C22 H12 SINGLE n 1.092 0.0100 0.984 0.0181 +1Q3 C23 H13 SINGLE n 1.092 0.0100 0.978 0.0165 +1Q3 C23 H14 SINGLE n 1.092 0.0100 0.978 0.0165 +1Q3 C24 H15 SINGLE n 1.092 0.0100 0.986 0.0113 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -119,80 +164,81 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1Q3 C8 C1 C2 111.466 2.73 -1Q3 C8 C1 H1 108.529 1.50 -1Q3 C8 C1 H2 108.529 1.50 -1Q3 C2 C1 H1 108.350 1.50 -1Q3 C2 C1 H2 108.350 1.50 -1Q3 H1 C1 H2 106.174 3.00 -1Q3 N3 C2 C1 123.993 3.00 -1Q3 N3 C2 H3 118.109 2.61 -1Q3 C1 C2 H3 117.898 1.79 -1Q3 C5 N3 C2 116.585 1.84 -1Q3 O6 C5 C7 119.855 1.60 -1Q3 O6 C5 N3 119.061 1.73 -1Q3 C7 C5 N3 121.084 2.19 -1Q3 N12 C7 C5 119.146 2.66 -1Q3 N12 C7 C8 120.903 1.50 -1Q3 C5 C7 C8 119.951 1.74 -1Q3 C7 C8 C9 119.167 1.50 -1Q3 C7 C8 C1 120.043 1.98 -1Q3 C9 C8 C1 120.790 2.12 -1Q3 N10 C9 C8 120.168 1.50 -1Q3 N10 C9 N19 118.123 2.32 -1Q3 C8 C9 N19 121.709 1.89 -1Q3 C11 N10 C9 118.521 1.58 -1Q3 C13 C11 N12 118.701 1.64 -1Q3 C13 C11 N10 118.701 1.64 -1Q3 N12 C11 N10 122.599 1.50 -1Q3 C11 N12 C7 118.642 1.50 -1Q3 C14 C13 C18 106.412 1.50 -1Q3 C14 C13 C11 126.794 3.00 -1Q3 C18 C13 C11 126.794 3.00 -1Q3 N15 C14 C13 107.341 1.50 -1Q3 N15 C14 H4 126.329 1.72 -1Q3 C13 C14 H4 126.331 1.51 -1Q3 C14 N15 N17 111.122 1.50 -1Q3 C14 N15 H5 125.785 2.30 -1Q3 N17 N15 H5 123.093 2.09 -1Q3 N15 N17 C18 105.367 1.50 -1Q3 N17 C18 C13 109.758 1.50 -1Q3 N17 C18 H6 123.635 2.33 -1Q3 C13 C18 H6 126.607 3.00 -1Q3 C9 N19 C20 121.547 3.00 -1Q3 C9 N19 H7 115.343 2.89 -1Q3 C20 N19 H7 113.194 3.00 -1Q3 N19 C20 C21 113.888 3.00 -1Q3 N19 C20 C24 113.888 3.00 -1Q3 N19 C20 H8 107.611 3.00 -1Q3 C21 C20 C24 103.793 1.50 -1Q3 C21 C20 H8 108.708 1.50 -1Q3 C24 C20 H8 108.769 1.50 -1Q3 C20 C21 C22 104.866 1.82 -1Q3 C20 C21 H9 110.783 1.50 -1Q3 C20 C21 H10 110.783 1.50 -1Q3 C22 C21 H9 110.871 1.50 -1Q3 C22 C21 H10 110.871 1.50 -1Q3 H9 C21 H10 108.887 1.50 -1Q3 C21 C22 C23 104.691 1.50 -1Q3 C21 C22 H11 110.660 1.50 -1Q3 C21 C22 H12 110.660 1.50 -1Q3 C23 C22 H11 110.704 1.50 -1Q3 C23 C22 H12 110.704 1.50 -1Q3 H11 C22 H12 108.634 1.62 -1Q3 C22 C23 C24 104.499 1.79 -1Q3 C22 C23 H13 110.744 1.50 -1Q3 C22 C23 H14 110.744 1.50 -1Q3 C24 C23 H13 110.886 1.50 -1Q3 C24 C23 H14 110.886 1.50 -1Q3 H13 C23 H14 108.821 1.50 -1Q3 C20 C24 C23 103.813 1.91 -1Q3 C20 C24 C25 111.690 2.21 -1Q3 C20 C24 H15 109.996 1.57 -1Q3 C23 C24 C25 111.690 2.21 -1Q3 C23 C24 H15 110.414 1.64 -1Q3 C25 C24 H15 109.479 2.28 -1Q3 C24 C25 N26 177.846 1.50 +1Q3 C8 C1 C2 111.873 1.50 +1Q3 C8 C1 H1 108.906 3.00 +1Q3 C8 C1 H2 108.906 3.00 +1Q3 C2 C1 H1 108.740 1.50 +1Q3 C2 C1 H2 108.740 1.50 +1Q3 H1 C1 H2 105.514 3.00 +1Q3 N3 C2 C1 124.235 3.00 +1Q3 N3 C2 H3 114.104 3.00 +1Q3 C1 C2 H3 121.661 3.00 +1Q3 C5 N3 C2 116.876 3.00 +1Q3 O6 C5 C7 120.345 2.66 +1Q3 O6 C5 N3 118.793 1.50 +1Q3 C7 C5 N3 120.862 3.00 +1Q3 N12 C7 C5 119.153 3.00 +1Q3 N12 C7 C8 121.300 1.50 +1Q3 C5 C7 C8 119.547 3.00 +1Q3 C7 C8 C9 119.168 2.55 +1Q3 C7 C8 C1 117.597 3.00 +1Q3 C9 C8 C1 123.235 3.00 +1Q3 N10 C9 C8 120.681 1.50 +1Q3 N10 C9 N19 118.111 3.00 +1Q3 C8 C9 N19 121.208 3.00 +1Q3 C11 N10 C9 118.106 1.50 +1Q3 C13 C11 N12 118.678 3.00 +1Q3 C13 C11 N10 118.678 3.00 +1Q3 N12 C11 N10 122.643 1.50 +1Q3 C11 N12 C7 118.101 3.00 +1Q3 C14 C13 C18 104.477 1.50 +1Q3 C14 C13 C11 127.762 3.00 +1Q3 C18 C13 C11 127.762 3.00 +1Q3 N15 C14 C13 107.394 1.50 +1Q3 N15 C14 H4 125.874 3.00 +1Q3 C13 C14 H4 126.731 3.00 +1Q3 C14 N15 N17 112.010 1.50 +1Q3 C14 N15 H5 125.665 3.00 +1Q3 N17 N15 H5 122.325 3.00 +1Q3 N15 N17 C18 105.065 1.51 +1Q3 N17 C18 C13 111.054 1.50 +1Q3 N17 C18 H6 124.213 3.00 +1Q3 C13 C18 H6 124.733 3.00 +1Q3 C9 N19 C20 123.274 3.00 +1Q3 C9 N19 H7 117.983 3.00 +1Q3 C20 N19 H7 118.743 3.00 +1Q3 N19 C20 C21 113.970 1.50 +1Q3 N19 C20 C24 112.163 3.00 +1Q3 N19 C20 H8 109.007 1.89 +1Q3 C21 C20 C24 104.655 2.95 +1Q3 C21 C20 H8 108.761 1.57 +1Q3 C24 C20 H8 108.115 3.00 +1Q3 C20 C21 C22 105.112 3.00 +1Q3 C20 C21 H9 110.749 1.50 +1Q3 C20 C21 H10 110.749 1.50 +1Q3 C22 C21 H9 110.837 1.50 +1Q3 C22 C21 H10 110.837 1.50 +1Q3 H9 C21 H10 108.844 1.50 +1Q3 C21 C22 C23 104.552 3.00 +1Q3 C21 C22 H11 110.628 1.50 +1Q3 C21 C22 H12 110.628 1.50 +1Q3 C23 C22 H11 110.744 1.50 +1Q3 C23 C22 H12 110.744 1.50 +1Q3 H11 C22 H12 108.604 1.88 +1Q3 C22 C23 C24 104.449 3.00 +1Q3 C22 C23 H13 110.743 1.50 +1Q3 C22 C23 H14 110.743 1.50 +1Q3 C24 C23 H13 110.842 1.50 +1Q3 C24 C23 H14 110.842 1.50 +1Q3 H13 C23 H14 108.721 1.84 +1Q3 C20 C24 C23 104.441 3.00 +1Q3 C20 C24 C25 111.454 3.00 +1Q3 C20 C24 H15 109.916 3.00 +1Q3 C23 C24 C25 113.083 1.50 +1Q3 C23 C24 H15 109.625 1.50 +1Q3 C25 C24 H15 108.895 1.50 +1Q3 C24 C25 N26 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -203,30 +249,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1Q3 sp2_sp3_13 N3 C2 C1 C8 0.000 10.0 6 -1Q3 sp2_sp3_1 C7 C8 C1 C2 0.000 10.0 6 -1Q3 const_13 C18 C13 C14 N15 0.000 10.0 2 -1Q3 const_29 C14 C13 C18 N17 0.000 10.0 2 -1Q3 const_17 C13 C14 N15 N17 0.000 10.0 2 -1Q3 const_21 C14 N15 N17 C18 0.000 10.0 2 -1Q3 const_23 C13 C18 N17 N15 0.000 10.0 2 -1Q3 sp2_sp3_7 C9 N19 C20 C21 0.000 10.0 6 -1Q3 sp3_sp3_4 N19 C20 C21 C22 -60.000 10.0 3 -1Q3 sp3_sp3_41 N19 C20 C24 C25 180.000 10.0 3 -1Q3 sp3_sp3_10 C20 C21 C22 C23 -60.000 10.0 3 -1Q3 sp3_sp3_19 C21 C22 C23 C24 60.000 10.0 3 -1Q3 sp2_sp2_7 C1 C2 N3 C5 0.000 5.0 2 -1Q3 sp3_sp3_29 C22 C23 C24 C25 60.000 10.0 3 -1Q3 sp2_sp2_6 O6 C5 N3 C2 180.000 5.0 2 -1Q3 sp2_sp2_4 O6 C5 C7 N12 0.000 5.0 2 -1Q3 const_sp2_sp2_2 C5 C7 N12 C11 180.000 5.0 2 -1Q3 const_25 N12 C7 C8 C9 0.000 10.0 2 -1Q3 const_10 C7 C8 C9 N19 180.000 10.0 2 -1Q3 sp2_sp2_15 N10 C9 N19 C20 0.000 5.0 2 -1Q3 const_sp2_sp2_8 N19 C9 N10 C11 180.000 5.0 2 -1Q3 const_sp2_sp2_6 C13 C11 N10 C9 180.000 5.0 2 -1Q3 const_sp2_sp2_4 C13 C11 N12 C7 180.000 5.0 2 -1Q3 sp2_sp2_9 N12 C11 C13 C14 180.000 5.0 2 +1Q3 sp2_sp3_1 N3 C2 C1 C8 0.000 20.0 6 +1Q3 sp2_sp3_2 C7 C8 C1 C2 0.000 20.0 6 +1Q3 const_0 C18 C13 C14 N15 0.000 0.0 1 +1Q3 const_1 C14 C13 C18 N17 0.000 0.0 1 +1Q3 const_2 C13 C14 N15 N17 0.000 0.0 1 +1Q3 const_3 C14 N15 N17 C18 0.000 0.0 1 +1Q3 const_4 C13 C18 N17 N15 0.000 0.0 1 +1Q3 sp2_sp3_3 C9 N19 C20 C21 0.000 20.0 6 +1Q3 sp3_sp3_1 N19 C20 C21 C22 -60.000 10.0 3 +1Q3 sp3_sp3_2 N19 C20 C24 C25 180.000 10.0 3 +1Q3 sp3_sp3_3 C20 C21 C22 C23 -60.000 10.0 3 +1Q3 sp3_sp3_4 C21 C22 C23 C24 60.000 10.0 3 +1Q3 sp2_sp2_1 C1 C2 N3 C5 0.000 5.0 1 +1Q3 sp3_sp3_5 C22 C23 C24 C25 60.000 10.0 3 +1Q3 sp2_sp2_2 O6 C5 N3 C2 180.000 5.0 1 +1Q3 sp2_sp2_3 O6 C5 C7 N12 0.000 5.0 1 +1Q3 const_5 C5 C7 N12 C11 180.000 0.0 1 +1Q3 const_6 N12 C7 C8 C9 0.000 0.0 1 +1Q3 const_7 C7 C8 C9 N19 180.000 0.0 1 +1Q3 sp2_sp2_4 N10 C9 N19 C20 0.000 5.0 2 +1Q3 const_8 N19 C9 N10 C11 180.000 0.0 1 +1Q3 const_9 C13 C11 N10 C9 180.000 0.0 1 +1Q3 const_10 C13 C11 N12 C7 180.000 0.0 1 +1Q3 sp2_sp2_5 N12 C11 C13 C14 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -235,59 +282,94 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1Q3 chir_1 C20 N19 C24 C21 positive -1Q3 chir_2 C24 C25 C20 C23 negative +1Q3 chir_1 C20 N19 C24 C21 positive +1Q3 chir_2 C24 C25 C20 C23 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1Q3 plan-1 C1 0.020 -1Q3 plan-1 C11 0.020 -1Q3 plan-1 C13 0.020 -1Q3 plan-1 C5 0.020 -1Q3 plan-1 C7 0.020 -1Q3 plan-1 C8 0.020 -1Q3 plan-1 C9 0.020 -1Q3 plan-1 N10 0.020 -1Q3 plan-1 N12 0.020 -1Q3 plan-1 N19 0.020 -1Q3 plan-2 C11 0.020 -1Q3 plan-2 C13 0.020 -1Q3 plan-2 C14 0.020 -1Q3 plan-2 C18 0.020 -1Q3 plan-2 H4 0.020 -1Q3 plan-2 H5 0.020 -1Q3 plan-2 H6 0.020 -1Q3 plan-2 N15 0.020 -1Q3 plan-2 N17 0.020 -1Q3 plan-3 C1 0.020 -1Q3 plan-3 C2 0.020 -1Q3 plan-3 H3 0.020 -1Q3 plan-3 N3 0.020 -1Q3 plan-4 C5 0.020 -1Q3 plan-4 C7 0.020 -1Q3 plan-4 N3 0.020 -1Q3 plan-4 O6 0.020 +1Q3 plan-1 C1 0.020 +1Q3 plan-1 C11 0.020 +1Q3 plan-1 C13 0.020 +1Q3 plan-1 C5 0.020 +1Q3 plan-1 C7 0.020 +1Q3 plan-1 C8 0.020 +1Q3 plan-1 C9 0.020 +1Q3 plan-1 N10 0.020 +1Q3 plan-1 N12 0.020 +1Q3 plan-1 N19 0.020 +1Q3 plan-2 C11 0.020 +1Q3 plan-2 C13 0.020 +1Q3 plan-2 C14 0.020 +1Q3 plan-2 C18 0.020 +1Q3 plan-2 H4 0.020 +1Q3 plan-2 H5 0.020 +1Q3 plan-2 H6 0.020 +1Q3 plan-2 N15 0.020 +1Q3 plan-2 N17 0.020 +1Q3 plan-3 C1 0.020 +1Q3 plan-3 C2 0.020 +1Q3 plan-3 H3 0.020 +1Q3 plan-3 N3 0.020 +1Q3 plan-4 C5 0.020 +1Q3 plan-4 C7 0.020 +1Q3 plan-4 N3 0.020 +1Q3 plan-4 O6 0.020 +1Q3 plan-5 C20 0.020 +1Q3 plan-5 C9 0.020 +1Q3 plan-5 H7 0.020 +1Q3 plan-5 N19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1Q3 ring-1 C1 NO +1Q3 ring-1 C2 NO +1Q3 ring-1 N3 NO +1Q3 ring-1 C5 NO +1Q3 ring-1 C7 NO +1Q3 ring-1 C8 NO +1Q3 ring-2 C7 YES +1Q3 ring-2 C8 YES +1Q3 ring-2 C9 YES +1Q3 ring-2 N10 YES +1Q3 ring-2 C11 YES +1Q3 ring-2 N12 YES +1Q3 ring-3 C13 YES +1Q3 ring-3 C14 YES +1Q3 ring-3 N15 YES +1Q3 ring-3 N17 YES +1Q3 ring-3 C18 YES +1Q3 ring-4 C20 NO +1Q3 ring-4 C21 NO +1Q3 ring-4 C22 NO +1Q3 ring-4 C23 NO +1Q3 ring-4 C24 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1Q3 SMILES ACDLabs 12.01 N#CC4CCCC4Nc1nc(nc2c1CC=NC2=O)c3cnnc3 -1Q3 InChI InChI 1.03 InChI=1S/C16H15N7O/c17-6-9-2-1-3-12(9)21-15-11-4-5-18-16(24)13(11)22-14(23-15)10-7-19-20-8-10/h5,7-9,12H,1-4H2,(H,19,20)(H,21,22,23)/t9-,12-/m0/s1 -1Q3 InChIKey InChI 1.03 GGNYHYINELGWQU-CABZTGNLSA-N -1Q3 SMILES_CANONICAL CACTVS 3.370 O=C1N=CCc2c(N[C@H]3CCC[C@H]3C#N)nc(nc12)c4c[nH]nc4 -1Q3 SMILES CACTVS 3.370 O=C1N=CCc2c(N[CH]3CCC[CH]3C#N)nc(nc12)c4c[nH]nc4 -1Q3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1c(cn[nH]1)c2nc3c(c(n2)N[C@H]4CCC[C@H]4C#N)CC=NC3=O -1Q3 SMILES "OpenEye OEToolkits" 1.7.6 c1c(cn[nH]1)c2nc3c(c(n2)NC4CCCC4C#N)CC=NC3=O +1Q3 SMILES ACDLabs 12.01 "N#CC4CCCC4Nc1nc(nc2c1CC=NC2=O)c3cnnc3" +1Q3 InChI InChI 1.03 "InChI=1S/C16H15N7O/c17-6-9-2-1-3-12(9)21-15-11-4-5-18-16(24)13(11)22-14(23-15)10-7-19-20-8-10/h5,7-9,12H,1-4H2,(H,19,20)(H,21,22,23)/t9-,12-/m0/s1" +1Q3 InChIKey InChI 1.03 GGNYHYINELGWQU-CABZTGNLSA-N +1Q3 SMILES_CANONICAL CACTVS 3.370 "O=C1N=CCc2c(N[C@H]3CCC[C@H]3C#N)nc(nc12)c4c[nH]nc4" +1Q3 SMILES CACTVS 3.370 "O=C1N=CCc2c(N[CH]3CCC[CH]3C#N)nc(nc12)c4c[nH]nc4" +1Q3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(cn[nH]1)c2nc3c(c(n2)N[C@H]4CCC[C@H]4C#N)CC=NC3=O" +1Q3 SMILES "OpenEye OEToolkits" 1.7.6 "c1c(cn[nH]1)c2nc3c(c(n2)NC4CCCC4C#N)CC=NC3=O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1Q3 acedrg 243 "dictionary generator" -1Q3 acedrg_database 11 "data source" -1Q3 rdkit 2017.03.2 "Chemoinformatics tool" -1Q3 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1Q3 acedrg 326 "dictionary generator" +1Q3 acedrg_database 12 "data source" +1Q3 rdkit 2023.03.3 "Chemoinformatics tool" +1Q3 servalcat 0.4.120 'optimization tool' diff --git a/1/1QA.cif b/1/1QA.cif index 6a3b910fa..e9a14d72a 100644 --- a/1/1QA.cif +++ b/1/1QA.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,113 +7,161 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1QA 1QA "(2S)-({[2-(5-cyano-3-hydroxypyridin-2-yl)-1,3-thiazol-4-yl]acetyl}amino)(phenyl)ethanoic acid" NON-POLYMER 41 28 . -# +1QA 1QA "(2S)-({[2-(5-cyano-3-hydroxypyridin-2-yl)-1,3-thiazol-4-yl]acetyl}amino)(phenyl)ethanoic acid" NON-POLYMER 41 28 . + data_comp_1QA -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1QA C1 C CR16 0 -12.864 22.184 -2.633 -1QA C2 C CR6 0 -11.898 23.192 -2.743 -1QA C3 C CR16 0 -11.164 23.244 -3.931 -1QA C7 C CR5 0 -12.414 20.507 -6.005 -1QA C9 C CR5 0 -12.487 19.727 -8.125 -1QA C10 C CR15 0 -12.772 18.571 -7.509 -1QA C12 C CH2 0 -12.382 19.827 -9.621 -1QA C13 C C 0 -12.386 21.241 -10.185 -1QA C15 C CH1 0 -14.849 21.469 -9.832 -1QA C16 C C 0 -15.962 22.091 -10.698 -1QA O17 O OC -1 -16.829 21.319 -11.146 -1QA C19 C CR6 0 -15.168 21.831 -8.387 -1QA C20 C CR16 0 -14.862 23.090 -7.882 -1QA C21 C CR16 0 -15.156 23.417 -6.564 -1QA C22 C CR16 0 -15.758 22.490 -5.738 -1QA C24 C CR16 0 -15.775 20.909 -7.542 -1QA C27 C CSP 0 -11.647 24.150 -1.698 -1QA N4 N NRD6 0 -11.340 22.385 -4.953 -1QA C5 C CR6 0 -12.266 21.409 -4.855 -1QA C6 C CR6 0 -13.054 21.291 -3.687 -1QA N8 N NRD5 0 -12.270 20.834 -7.288 -1QA S11 S S2 0 -12.783 18.875 -5.871 -1QA N14 N NH1 0 -13.535 21.938 -10.261 -1QA O18 O O 0 -15.918 23.320 -10.890 -1QA C23 C CR16 0 -16.068 21.238 -6.224 -1QA O25 O O 0 -11.325 21.735 -10.572 -1QA O26 O OH1 0 -14.010 20.313 -3.549 -1QA N28 N NSP 0 -11.447 24.944 -0.892 -1QA H1 H H 0 -13.382 22.111 -1.852 -1QA H2 H H 0 -10.508 23.918 -4.021 -1QA H3 H H 0 -12.944 17.722 -7.880 -1QA H4 H H 0 -13.109 19.310 -10.026 -1QA H5 H H 0 -11.542 19.394 -9.892 -1QA H6 H H 0 -14.909 20.486 -9.934 -1QA H8 H H 0 -14.451 23.730 -8.441 -1QA H9 H H 0 -14.942 24.275 -6.234 -1QA H10 H H 0 -15.957 22.713 -4.842 -1QA H11 H H 0 -15.991 20.049 -7.867 -1QA H12 H H 0 -13.478 22.743 -10.594 -1QA H13 H H 0 -16.479 20.602 -5.661 -1QA H14 H H 0 -13.994 19.788 -2.866 +1QA C1 C1 C CR16 0 0.838 3.632 0.035 +1QA C2 C2 C CR6 0 0.776 4.519 -1.034 +1QA C3 C3 C CR16 0 1.091 4.023 -2.301 +1QA C7 C7 C CR5 0 1.899 0.514 -1.829 +1QA C9 C9 C CR5 0 2.298 -1.687 -1.592 +1QA C10 C10 C CR15 0 2.708 -1.557 -2.866 +1QA C12 C12 C CH2 0 2.264 -2.937 -0.763 +1QA C13 C13 C C 0 0.836 -3.304 -0.384 +1QA C15 C15 C CH1 0 -1.299 -2.470 0.531 +1QA C16 C16 C C 0 -2.086 -2.278 -0.793 +1QA O17 O17 O OC -1 -1.636 -1.451 -1.618 +1QA C19 C19 C CR6 0 -1.841 -1.461 1.545 +1QA C20 C20 C CR16 0 -2.572 -1.883 2.649 +1QA C21 C21 C CR16 0 -3.065 -0.969 3.567 +1QA C22 C22 C CR16 0 -2.840 0.376 3.395 +1QA C24 C24 C CR16 0 -1.628 -0.095 1.387 +1QA C27 C27 C CSP 0 0.401 5.895 -0.839 +1QA N4 N4 N N20 0 1.450 2.757 -2.528 +1QA C5 C5 C CR6 0 1.503 1.891 -1.512 +1QA C6 C6 C CR6 0 1.207 2.305 -0.198 +1QA N8 N8 N N20 0 1.848 -0.510 -1.008 +1QA S11 S11 S S2 0 2.540 0.064 -3.373 +1QA N14 N14 N NH1 0 0.149 -2.407 0.352 +1QA O18 O18 O O 0 -3.120 -2.965 -0.944 +1QA C23 C23 C CR16 0 -2.122 0.814 2.309 +1QA O25 O25 O O 0 0.355 -4.361 -0.814 +1QA O26 O26 O OH1 0 1.286 1.391 0.813 +1QA N28 N28 N NSP 0 0.101 6.987 -0.684 +1QA H1 H1 H H 0 0.633 3.926 0.907 +1QA H2 H2 H H 0 1.055 4.609 -3.041 +1QA H3 H3 H H 0 3.052 -2.263 -3.422 +1QA H4 H4 H H 0 2.669 -3.678 -1.266 +1QA H5 H5 H H 0 2.795 -2.805 0.054 +1QA H6 H6 H H 0 -1.497 -3.382 0.865 +1QA H8 H8 H H 0 -2.732 -2.804 2.778 +1QA H9 H9 H H 0 -3.557 -1.272 4.313 +1QA H10 H10 H H 0 -3.177 0.997 4.022 +1QA H11 H11 H H 0 -1.136 0.215 0.645 +1QA H12 H12 H H 0 0.597 -1.779 0.757 +1QA H13 H13 H H 0 -1.966 1.737 2.188 +1QA H14 H14 H H 0 1.091 1.719 1.584 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1QA C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +1QA C2 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN){1|C<3>,1|O<2>} +1QA C3 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +1QA C7 C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +1QA C9 C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCHH){1|C<3>} +1QA C10 C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<3>} +1QA C12 C(C[5a]C[5a]N[5a])(CNO)(H)2 +1QA C13 C(CC[5a]HH)(NCH)(O) +1QA C15 C(C[6a]C[6a]2)(COO)(NCH)(H) +1QA C16 C(CC[6a]HN)(O)2 +1QA O17 O(CCO) +1QA C19 C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>} +1QA C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +1QA C21 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +1QA C22 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +1QA C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +1QA C27 C(C[6a]C[6a]2)(N) +1QA N4 N[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<2>,1|C<3>,1|N<2>,1|O<2>,1|S<2>} +1QA C5 C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]O)(N[6a]C[6a]){2|H<1>,3|C<3>} +1QA C6 C[6a](C[6a]C[5a]N[6a])(C[6a]C[6a]H)(OH){1|C<2>,1|C<3>,1|N<2>,1|S<2>} +1QA N8 N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C){1|C<3>,1|H<1>,1|N<2>} +1QA S11 S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|N<2>} +1QA N14 N(CC[6a]CH)(CCO)(H) +1QA O18 O(CCO) +1QA C23 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +1QA O25 O(CCN) +1QA O26 O(C[6a]C[6a]2)(H) +1QA N28 N(CC[6a]) +1QA H1 H(C[6a]C[6a]2) +1QA H2 H(C[6a]C[6a]N[6a]) +1QA H3 H(C[5a]C[5a]S[5a]) +1QA H4 H(CC[5a]CH) +1QA H5 H(CC[5a]CH) +1QA H6 H(CC[6a]CN) +1QA H8 H(C[6a]C[6a]2) +1QA H9 H(C[6a]C[6a]2) +1QA H10 H(C[6a]C[6a]2) +1QA H11 H(C[6a]C[6a]2) +1QA H12 H(NCC) +1QA H13 H(C[6a]C[6a]2) +1QA H14 H(OC[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1QA C16 O18 DOUBLE n 1.244 0.0200 1.244 0.0200 -1QA C16 O17 SINGLE n 1.244 0.0200 1.244 0.0200 -1QA C15 C16 SINGLE n 1.539 0.0155 1.539 0.0155 -1QA C15 N14 SINGLE n 1.454 0.0100 1.454 0.0100 -1QA C15 C19 SINGLE n 1.522 0.0100 1.522 0.0100 -1QA C13 N14 SINGLE n 1.334 0.0106 1.334 0.0106 -1QA C13 O25 DOUBLE n 1.232 0.0104 1.232 0.0104 -1QA C12 C13 SINGLE n 1.516 0.0106 1.516 0.0106 -1QA C9 C12 SINGLE n 1.494 0.0200 1.494 0.0200 -1QA C19 C24 SINGLE y 1.386 0.0100 1.386 0.0100 -1QA C19 C20 DOUBLE y 1.386 0.0100 1.386 0.0100 -1QA C24 C23 DOUBLE y 1.386 0.0100 1.386 0.0100 -1QA C20 C21 SINGLE y 1.386 0.0100 1.386 0.0100 -1QA C9 N8 SINGLE y 1.369 0.0200 1.369 0.0200 -1QA C9 C10 DOUBLE y 1.339 0.0100 1.339 0.0100 -1QA C22 C23 SINGLE y 1.374 0.0127 1.374 0.0127 -1QA C7 N8 DOUBLE y 1.312 0.0200 1.312 0.0200 -1QA C21 C22 DOUBLE y 1.376 0.0124 1.376 0.0124 -1QA C10 S11 SINGLE y 1.695 0.0200 1.695 0.0200 -1QA C7 S11 SINGLE y 1.695 0.0200 1.695 0.0200 -1QA C7 C5 SINGLE n 1.467 0.0100 1.467 0.0100 -1QA N4 C5 DOUBLE y 1.342 0.0100 1.342 0.0100 -1QA C3 N4 SINGLE y 1.338 0.0130 1.338 0.0130 -1QA C5 C6 SINGLE y 1.402 0.0134 1.402 0.0134 -1QA C2 C3 DOUBLE y 1.395 0.0100 1.395 0.0100 -1QA C6 O26 SINGLE n 1.374 0.0155 1.374 0.0155 -1QA C1 C6 DOUBLE y 1.391 0.0118 1.391 0.0118 -1QA C1 C2 SINGLE y 1.399 0.0124 1.399 0.0124 -1QA C2 C27 SINGLE n 1.440 0.0102 1.440 0.0102 -1QA C27 N28 TRIPLE n 1.149 0.0200 1.149 0.0200 -1QA C1 H1 SINGLE n 1.082 0.0130 0.940 0.0117 -1QA C3 H2 SINGLE n 1.082 0.0130 0.945 0.0109 -1QA C10 H3 SINGLE n 1.082 0.0130 0.942 0.0200 -1QA C12 H4 SINGLE n 1.089 0.0100 0.983 0.0200 -1QA C12 H5 SINGLE n 1.089 0.0100 0.983 0.0200 -1QA C15 H6 SINGLE n 1.089 0.0100 0.992 0.0104 -1QA C20 H8 SINGLE n 1.082 0.0130 0.944 0.0174 -1QA C21 H9 SINGLE n 1.082 0.0130 0.944 0.0175 -1QA C22 H10 SINGLE n 1.082 0.0130 0.944 0.0161 -1QA C24 H11 SINGLE n 1.082 0.0130 0.944 0.0174 -1QA N14 H12 SINGLE n 1.016 0.0100 0.871 0.0200 -1QA C23 H13 SINGLE n 1.082 0.0130 0.944 0.0175 -1QA O26 H14 SINGLE n 0.966 0.0059 0.861 0.0200 +1QA C16 O18 DOUBLE n 1.251 0.0113 1.251 0.0113 +1QA C16 O17 SINGLE n 1.251 0.0113 1.251 0.0113 +1QA C15 C16 SINGLE n 1.548 0.0100 1.548 0.0100 +1QA C15 N14 SINGLE n 1.454 0.0100 1.454 0.0100 +1QA C15 C19 SINGLE n 1.524 0.0100 1.524 0.0100 +1QA C13 N14 SINGLE n 1.338 0.0109 1.338 0.0109 +1QA C13 O25 DOUBLE n 1.235 0.0131 1.235 0.0131 +1QA C12 C13 SINGLE n 1.519 0.0100 1.519 0.0100 +1QA C9 C12 SINGLE n 1.499 0.0100 1.499 0.0100 +1QA C19 C24 SINGLE y 1.387 0.0116 1.387 0.0116 +1QA C19 C20 DOUBLE y 1.387 0.0116 1.387 0.0116 +1QA C24 C23 DOUBLE y 1.386 0.0131 1.386 0.0131 +1QA C20 C21 SINGLE y 1.386 0.0131 1.386 0.0131 +1QA C9 N8 SINGLE y 1.384 0.0100 1.384 0.0100 +1QA C9 C10 DOUBLE y 1.343 0.0100 1.343 0.0100 +1QA C22 C23 SINGLE y 1.375 0.0155 1.375 0.0155 +1QA C7 N8 DOUBLE y 1.312 0.0104 1.312 0.0104 +1QA C21 C22 DOUBLE y 1.376 0.0151 1.376 0.0151 +1QA C10 S11 SINGLE y 1.711 0.0122 1.711 0.0122 +1QA C7 S11 SINGLE y 1.734 0.0112 1.734 0.0112 +1QA C7 C5 SINGLE n 1.464 0.0100 1.464 0.0100 +1QA N4 C5 DOUBLE y 1.332 0.0114 1.332 0.0114 +1QA C3 N4 SINGLE y 1.334 0.0106 1.334 0.0106 +1QA C5 C6 SINGLE y 1.402 0.0147 1.402 0.0147 +1QA C2 C3 DOUBLE y 1.398 0.0100 1.398 0.0100 +1QA C6 O26 SINGLE n 1.360 0.0143 1.360 0.0143 +1QA C1 C6 DOUBLE y 1.397 0.0166 1.397 0.0166 +1QA C1 C2 SINGLE y 1.393 0.0100 1.393 0.0100 +1QA C2 C27 SINGLE n 1.440 0.0100 1.440 0.0100 +1QA C27 N28 TRIPLE n 1.143 0.0104 1.143 0.0104 +1QA C1 H1 SINGLE n 1.085 0.0150 0.942 0.0179 +1QA C3 H2 SINGLE n 1.085 0.0150 0.944 0.0108 +1QA C10 H3 SINGLE n 1.085 0.0150 0.962 0.0200 +1QA C12 H4 SINGLE n 1.092 0.0100 0.983 0.0193 +1QA C12 H5 SINGLE n 1.092 0.0100 0.983 0.0193 +1QA C15 H6 SINGLE n 1.092 0.0100 0.991 0.0105 +1QA C20 H8 SINGLE n 1.085 0.0150 0.944 0.0143 +1QA C21 H9 SINGLE n 1.085 0.0150 0.944 0.0180 +1QA C22 H10 SINGLE n 1.085 0.0150 0.944 0.0170 +1QA C24 H11 SINGLE n 1.085 0.0150 0.944 0.0143 +1QA N14 H12 SINGLE n 1.013 0.0120 0.868 0.0200 +1QA C23 H13 SINGLE n 1.085 0.0150 0.944 0.0180 +1QA O26 H14 SINGLE n 0.966 0.0059 0.858 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -122,74 +169,75 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1QA C6 C1 C2 120.414 1.50 -1QA C6 C1 H1 119.871 1.50 -1QA C2 C1 H1 119.714 1.50 -1QA C3 C2 C1 118.139 1.50 -1QA C3 C2 C27 119.231 3.00 -1QA C1 C2 C27 122.629 1.50 -1QA N4 C3 C2 123.519 1.50 -1QA N4 C3 H2 118.306 1.50 -1QA C2 C3 H2 118.175 1.50 -1QA N8 C7 S11 108.227 3.00 -1QA N8 C7 C5 127.467 1.73 -1QA S11 C7 C5 124.306 3.00 -1QA C12 C9 N8 123.037 1.99 -1QA C12 C9 C10 128.001 3.00 -1QA N8 C9 C10 108.963 2.56 -1QA C9 C10 S11 108.227 3.00 -1QA C9 C10 H3 129.056 2.00 -1QA S11 C10 H3 122.717 3.00 -1QA C13 C12 C9 112.079 2.81 -1QA C13 C12 H4 109.162 1.50 -1QA C13 C12 H5 109.162 1.50 -1QA C9 C12 H4 108.978 1.50 -1QA C9 C12 H5 108.978 1.50 -1QA H4 C12 H5 107.871 1.50 -1QA N14 C13 O25 122.779 1.50 -1QA N14 C13 C12 115.668 1.65 -1QA O25 C13 C12 121.553 1.50 -1QA C16 C15 N14 111.249 2.34 -1QA C16 C15 C19 108.609 2.87 -1QA C16 C15 H6 108.384 1.50 -1QA N14 C15 C19 112.493 1.50 -1QA N14 C15 H6 108.862 1.50 -1QA C19 C15 H6 108.615 1.50 -1QA O18 C16 O17 125.663 1.50 -1QA O18 C16 C15 117.168 1.50 -1QA O17 C16 C15 117.168 1.50 -1QA C15 C19 C24 120.770 1.50 -1QA C15 C19 C20 120.770 1.50 -1QA C24 C19 C20 118.460 1.50 -1QA C19 C20 C21 120.588 1.50 -1QA C19 C20 H8 119.682 1.50 -1QA C21 C20 H8 119.730 1.50 -1QA C20 C21 C22 120.216 1.50 -1QA C20 C21 H9 119.847 1.50 -1QA C22 C21 H9 119.938 1.50 -1QA C23 C22 C21 119.933 1.50 -1QA C23 C22 H10 120.033 1.50 -1QA C21 C22 H10 120.033 1.50 -1QA C19 C24 C23 120.588 1.50 -1QA C19 C24 H11 119.682 1.50 -1QA C23 C24 H11 119.730 1.50 -1QA C2 C27 N28 177.968 1.50 -1QA C5 N4 C3 118.068 1.50 -1QA C7 C5 N4 118.086 1.50 -1QA C7 C5 C6 122.236 1.64 -1QA N4 C5 C6 119.678 2.48 -1QA C5 C6 O26 119.910 3.00 -1QA C5 C6 C1 120.181 1.50 -1QA O26 C6 C1 119.910 3.00 -1QA C9 N8 C7 106.356 1.50 -1QA C10 S11 C7 108.227 3.00 -1QA C15 N14 C13 121.452 1.50 -1QA C15 N14 H12 119.475 1.50 -1QA C13 N14 H12 119.073 1.94 -1QA C24 C23 C22 120.216 1.50 -1QA C24 C23 H13 119.847 1.50 -1QA C22 C23 H13 119.938 1.50 -1QA C6 O26 H14 120.000 3.00 +1QA C6 C1 C2 120.264 1.50 +1QA C6 C1 H1 119.951 1.50 +1QA C2 C1 H1 119.784 1.50 +1QA C3 C2 C1 118.248 1.50 +1QA C3 C2 C27 120.951 1.50 +1QA C1 C2 C27 120.801 1.50 +1QA N4 C3 C2 123.236 1.50 +1QA N4 C3 H2 117.804 1.50 +1QA C2 C3 H2 118.961 1.50 +1QA N8 C7 S11 112.622 1.50 +1QA N8 C7 C5 125.742 1.50 +1QA S11 C7 C5 121.636 1.50 +1QA C12 C9 N8 118.984 1.50 +1QA C12 C9 C10 128.118 1.50 +1QA N8 C9 C10 112.898 1.50 +1QA C9 C10 S11 110.289 1.50 +1QA C9 C10 H3 125.587 2.94 +1QA S11 C10 H3 124.124 1.50 +1QA C13 C12 C9 113.062 3.00 +1QA C13 C12 H4 109.371 1.50 +1QA C13 C12 H5 109.371 1.50 +1QA C9 C12 H4 109.652 1.98 +1QA C9 C12 H5 109.652 1.98 +1QA H4 C12 H5 107.711 1.50 +1QA N14 C13 O25 122.898 1.64 +1QA N14 C13 C12 116.823 1.50 +1QA O25 C13 C12 120.279 1.75 +1QA C16 C15 N14 111.962 3.00 +1QA C16 C15 C19 108.174 3.00 +1QA C16 C15 H6 108.092 1.50 +1QA N14 C15 C19 113.129 1.50 +1QA N14 C15 H6 108.615 2.91 +1QA C19 C15 H6 108.241 1.60 +1QA O18 C16 O17 125.678 1.50 +1QA O18 C16 C15 117.161 1.50 +1QA O17 C16 C15 117.161 1.50 +1QA C15 C19 C24 120.770 1.50 +1QA C15 C19 C20 120.770 1.50 +1QA C24 C19 C20 118.461 1.50 +1QA C19 C20 C21 120.630 1.50 +1QA C19 C20 H8 119.655 1.50 +1QA C21 C20 H8 119.715 1.50 +1QA C20 C21 C22 120.196 1.50 +1QA C20 C21 H9 119.847 1.50 +1QA C22 C21 H9 119.957 1.50 +1QA C23 C22 C21 119.888 1.50 +1QA C23 C22 H10 120.056 1.50 +1QA C21 C22 H10 120.056 1.50 +1QA C19 C24 C23 120.630 1.50 +1QA C19 C24 H11 119.655 1.50 +1QA C23 C24 H11 119.715 1.50 +1QA C2 C27 N28 180.000 3.00 +1QA C5 N4 C3 118.167 1.50 +1QA C7 C5 N4 117.279 1.50 +1QA C7 C5 C6 122.793 2.82 +1QA N4 C5 C6 119.928 3.00 +1QA C5 C6 O26 119.630 3.00 +1QA C5 C6 C1 120.157 1.50 +1QA O26 C6 C1 120.213 3.00 +1QA C9 N8 C7 110.193 1.50 +1QA C10 S11 C7 93.998 1.50 +1QA C15 N14 C13 121.327 1.50 +1QA C15 N14 H12 119.585 1.50 +1QA C13 N14 H12 119.088 3.00 +1QA C24 C23 C22 120.196 1.50 +1QA C24 C23 H13 119.847 1.50 +1QA C22 C23 H13 119.957 1.50 +1QA C6 O26 H14 109.451 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -200,32 +248,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1QA const_54 C6 C1 C2 C27 180.000 10.0 2 -1QA const_32 C2 C1 C6 O26 180.000 10.0 2 -1QA const_49 C15 C19 C20 C21 180.000 10.0 2 -1QA const_13 C15 C19 C24 C23 180.000 10.0 2 -1QA const_27 C19 C20 C21 C22 0.000 10.0 2 -1QA const_23 C20 C21 C22 C23 0.000 10.0 2 -1QA const_19 C21 C22 C23 C24 0.000 10.0 2 -1QA const_15 C22 C23 C24 C19 0.000 10.0 2 -1QA const_40 C7 C5 N4 C3 180.000 10.0 2 -1QA const_38 C7 C5 C6 O26 0.000 10.0 2 -1QA sp2_sp2_9 C5 C6 O26 H14 180.000 5.0 2 -1QA other_tor_1 N28 C27 C2 C3 90.000 10.0 1 -1QA const_45 C27 C2 C3 N4 180.000 10.0 2 -1QA const_41 C2 C3 N4 C5 0.000 10.0 2 -1QA sp2_sp2_7 N4 C5 C7 N8 0.000 5.0 2 -1QA const_sp2_sp2_1 S11 C7 N8 C9 0.000 5.0 2 -1QA const_51 N8 C7 S11 C10 0.000 10.0 2 -1QA const_sp2_sp2_4 C12 C9 N8 C7 180.000 5.0 2 -1QA const_sp2_sp2_6 S11 C10 C9 C12 180.000 5.0 2 -1QA sp2_sp3_26 N8 C9 C12 C13 -90.000 10.0 6 -1QA const_sp2_sp2_9 C9 C10 S11 C7 0.000 5.0 2 -1QA sp2_sp3_20 N14 C13 C12 C9 120.000 10.0 6 -1QA sp2_sp2_3 O25 C13 N14 C15 0.000 5.0 2 -1QA sp2_sp3_13 C24 C19 C15 C16 150.000 10.0 6 -1QA sp2_sp3_7 C13 N14 C15 C16 0.000 10.0 6 -1QA sp2_sp3_1 O18 C16 C15 N14 0.000 10.0 6 +1QA const_0 C6 C1 C2 C27 180.000 0.0 1 +1QA const_1 C2 C1 C6 O26 180.000 0.0 1 +1QA const_2 C15 C19 C20 C21 180.000 0.0 1 +1QA const_3 C15 C19 C24 C23 180.000 0.0 1 +1QA const_4 C19 C20 C21 C22 0.000 0.0 1 +1QA const_5 C20 C21 C22 C23 0.000 0.0 1 +1QA const_6 C21 C22 C23 C24 0.000 0.0 1 +1QA const_7 C22 C23 C24 C19 0.000 0.0 1 +1QA const_8 C7 C5 N4 C3 180.000 0.0 1 +1QA const_9 C7 C5 C6 O26 0.000 0.0 1 +1QA sp2_sp2_1 C5 C6 O26 H14 180.000 5.0 2 +1QA const_10 C27 C2 C3 N4 180.000 0.0 1 +1QA const_11 C2 C3 N4 C5 0.000 0.0 1 +1QA sp2_sp2_2 N4 C5 C7 N8 0.000 5.0 2 +1QA const_12 S11 C7 N8 C9 0.000 0.0 1 +1QA const_13 N8 C7 S11 C10 0.000 0.0 1 +1QA const_14 C12 C9 N8 C7 180.000 0.0 1 +1QA const_15 S11 C10 C9 C12 180.000 0.0 1 +1QA sp2_sp3_1 N8 C9 C12 C13 -90.000 20.0 6 +1QA const_16 C9 C10 S11 C7 0.000 0.0 1 +1QA sp2_sp3_2 N14 C13 C12 C9 120.000 20.0 6 +1QA sp2_sp2_3 O25 C13 N14 C15 0.000 5.0 2 +1QA sp2_sp3_3 C24 C19 C15 C16 150.000 20.0 6 +1QA sp2_sp3_4 C13 N14 C15 C16 0.000 20.0 6 +1QA sp2_sp3_5 O18 C16 C15 N14 0.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -234,74 +282,100 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1QA chir_1 C15 N14 C16 C19 positive +1QA chir_1 C15 N14 C16 C19 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1QA plan-1 C1 0.020 -1QA plan-1 C2 0.020 -1QA plan-1 C27 0.020 -1QA plan-1 C3 0.020 -1QA plan-1 C5 0.020 -1QA plan-1 C6 0.020 -1QA plan-1 C7 0.020 -1QA plan-1 H1 0.020 -1QA plan-1 H2 0.020 -1QA plan-1 N4 0.020 -1QA plan-1 O26 0.020 -1QA plan-2 C15 0.020 -1QA plan-2 C19 0.020 -1QA plan-2 C20 0.020 -1QA plan-2 C21 0.020 -1QA plan-2 C22 0.020 -1QA plan-2 C23 0.020 -1QA plan-2 C24 0.020 -1QA plan-2 H10 0.020 -1QA plan-2 H11 0.020 -1QA plan-2 H13 0.020 -1QA plan-2 H8 0.020 -1QA plan-2 H9 0.020 -1QA plan-3 C10 0.020 -1QA plan-3 C12 0.020 -1QA plan-3 C5 0.020 -1QA plan-3 C7 0.020 -1QA plan-3 C9 0.020 -1QA plan-3 H3 0.020 -1QA plan-3 N8 0.020 -1QA plan-3 S11 0.020 -1QA plan-4 C12 0.020 -1QA plan-4 C13 0.020 -1QA plan-4 N14 0.020 -1QA plan-4 O25 0.020 -1QA plan-5 C15 0.020 -1QA plan-5 C16 0.020 -1QA plan-5 O17 0.020 -1QA plan-5 O18 0.020 -1QA plan-6 C13 0.020 -1QA plan-6 C15 0.020 -1QA plan-6 H12 0.020 -1QA plan-6 N14 0.020 +1QA plan-1 C1 0.020 +1QA plan-1 C2 0.020 +1QA plan-1 C27 0.020 +1QA plan-1 C3 0.020 +1QA plan-1 C5 0.020 +1QA plan-1 C6 0.020 +1QA plan-1 C7 0.020 +1QA plan-1 H1 0.020 +1QA plan-1 H2 0.020 +1QA plan-1 N4 0.020 +1QA plan-1 O26 0.020 +1QA plan-2 C15 0.020 +1QA plan-2 C19 0.020 +1QA plan-2 C20 0.020 +1QA plan-2 C21 0.020 +1QA plan-2 C22 0.020 +1QA plan-2 C23 0.020 +1QA plan-2 C24 0.020 +1QA plan-2 H10 0.020 +1QA plan-2 H11 0.020 +1QA plan-2 H13 0.020 +1QA plan-2 H8 0.020 +1QA plan-2 H9 0.020 +1QA plan-3 C10 0.020 +1QA plan-3 C12 0.020 +1QA plan-3 C5 0.020 +1QA plan-3 C7 0.020 +1QA plan-3 C9 0.020 +1QA plan-3 H3 0.020 +1QA plan-3 N8 0.020 +1QA plan-3 S11 0.020 +1QA plan-4 C12 0.020 +1QA plan-4 C13 0.020 +1QA plan-4 N14 0.020 +1QA plan-4 O25 0.020 +1QA plan-5 C15 0.020 +1QA plan-5 C16 0.020 +1QA plan-5 O17 0.020 +1QA plan-5 O18 0.020 +1QA plan-6 C13 0.020 +1QA plan-6 C15 0.020 +1QA plan-6 H12 0.020 +1QA plan-6 N14 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1QA ring-1 C1 YES +1QA ring-1 C2 YES +1QA ring-1 C3 YES +1QA ring-1 N4 YES +1QA ring-1 C5 YES +1QA ring-1 C6 YES +1QA ring-2 C19 YES +1QA ring-2 C20 YES +1QA ring-2 C21 YES +1QA ring-2 C22 YES +1QA ring-2 C24 YES +1QA ring-2 C23 YES +1QA ring-3 C7 YES +1QA ring-3 C9 YES +1QA ring-3 C10 YES +1QA ring-3 N8 YES +1QA ring-3 S11 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1QA SMILES ACDLabs 12.01 O=C(O)C(c1ccccc1)NC(=O)Cc2nc(sc2)c3ncc(C#N)cc3O -1QA InChI InChI 1.03 InChI=1S/C19H14N4O4S/c20-8-11-6-14(24)17(21-9-11)18-22-13(10-28-18)7-15(25)23-16(19(26)27)12-4-2-1-3-5-12/h1-6,9-10,16,24H,7H2,(H,23,25)(H,26,27)/t16-/m0/s1 -1QA InChIKey InChI 1.03 KPGRSPXHOOAVBE-INIZCTEOSA-N -1QA SMILES_CANONICAL CACTVS 3.370 OC(=O)[C@@H](NC(=O)Cc1csc(n1)c2ncc(cc2O)C#N)c3ccccc3 -1QA SMILES CACTVS 3.370 OC(=O)[CH](NC(=O)Cc1csc(n1)c2ncc(cc2O)C#N)c3ccccc3 -1QA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1ccc(cc1)[C@@H](C(=O)O)NC(=O)Cc2csc(n2)c3c(cc(cn3)C#N)O -1QA SMILES "OpenEye OEToolkits" 1.7.6 c1ccc(cc1)C(C(=O)O)NC(=O)Cc2csc(n2)c3c(cc(cn3)C#N)O +1QA SMILES ACDLabs 12.01 "O=C(O)C(c1ccccc1)NC(=O)Cc2nc(sc2)c3ncc(C#N)cc3O" +1QA InChI InChI 1.03 "InChI=1S/C19H14N4O4S/c20-8-11-6-14(24)17(21-9-11)18-22-13(10-28-18)7-15(25)23-16(19(26)27)12-4-2-1-3-5-12/h1-6,9-10,16,24H,7H2,(H,23,25)(H,26,27)/t16-/m0/s1" +1QA InChIKey InChI 1.03 KPGRSPXHOOAVBE-INIZCTEOSA-N +1QA SMILES_CANONICAL CACTVS 3.370 "OC(=O)[C@@H](NC(=O)Cc1csc(n1)c2ncc(cc2O)C#N)c3ccccc3" +1QA SMILES CACTVS 3.370 "OC(=O)[CH](NC(=O)Cc1csc(n1)c2ncc(cc2O)C#N)c3ccccc3" +1QA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)[C@@H](C(=O)O)NC(=O)Cc2csc(n2)c3c(cc(cn3)C#N)O" +1QA SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(C(=O)O)NC(=O)Cc2csc(n2)c3c(cc(cn3)C#N)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1QA acedrg 243 "dictionary generator" -1QA acedrg_database 11 "data source" -1QA rdkit 2017.03.2 "Chemoinformatics tool" -1QA refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1QA acedrg 326 "dictionary generator" +1QA acedrg_database 12 "data source" +1QA rdkit 2023.03.3 "Chemoinformatics tool" +1QA servalcat 0.4.120 'optimization tool' diff --git a/1/1QZ.cif b/1/1QZ.cif index b87763aeb..a5784fdda 100644 --- a/1/1QZ.cif +++ b/1/1QZ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,146 +7,210 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1QZ 1QZ 6-ethyl-5-{(3S)-3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine NON-POLYMER 57 32 . -# +1QZ 1QZ "6-ethyl-5-{(3S)-3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine" NON-POLYMER 57 32 . + data_comp_1QZ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1QZ CAA C CH3 0 16.752 4.284 19.783 -1QZ CAQ C CH2 0 17.184 4.974 21.054 -1QZ C4 C CR6 0 16.775 6.423 21.111 -1QZ N3 N NRD6 0 17.760 7.311 20.884 -1QZ C2 C CR6 0 17.468 8.635 20.918 -1QZ NAD N NH2 0 18.463 9.495 20.691 -1QZ N1 N NRD6 0 16.247 9.149 21.164 -1QZ C6 C CR6 0 15.242 8.290 21.392 -1QZ NAE N NH2 0 14.026 8.808 21.637 -1QZ C5 C CR6 0 15.482 6.875 21.372 -1QZ CAF C CSP 0 14.408 5.944 21.616 -1QZ CAG C CSP 0 13.584 5.119 21.888 -1QZ CBF C CH1 0 12.612 4.030 22.086 -1QZ CAC C CH3 0 11.403 4.248 21.201 -1QZ CAZ C CR6 0 13.246 2.659 21.879 -1QZ CAP C CR16 0 13.257 1.711 22.901 -1QZ CAO C CR16 0 13.828 2.326 20.657 -1QZ CAX C CR6 0 14.408 1.079 20.460 -1QZ OAU O O2 0 14.979 0.769 19.248 -1QZ CAN C CR16 0 14.408 0.149 21.494 -1QZ CAY C CR6 0 13.831 0.455 22.726 -1QZ CBC C CR6 0 13.833 -0.546 23.833 -1QZ CBE C CR66 0 13.034 -1.739 23.821 -1QZ CAL C CR16 0 12.161 -2.081 22.748 -1QZ CAI C CR16 0 11.440 -3.235 22.822 -1QZ NAR N NRD6 0 11.493 -4.109 23.875 -1QZ CAM C CR16 0 12.297 -3.806 24.877 -1QZ CBD C CR66 0 13.108 -2.633 24.932 -1QZ CAK C CR16 0 13.962 -2.334 26.020 -1QZ CAH C CR16 0 14.712 -1.195 26.011 -1QZ CAJ C CR16 0 14.643 -0.308 24.917 -1QZ CAB C CH3 0 14.270 -0.121 18.391 -1QZ H1 H H 0 17.041 3.356 19.803 -1QZ H2 H H 0 17.153 4.730 19.018 -1QZ H3 H H 0 15.784 4.318 19.705 -1QZ H4 H H 0 18.160 4.913 21.131 -1QZ H5 H H 0 16.796 4.502 21.821 -1QZ H6 H H 0 18.348 10.155 20.126 -1QZ H7 H H 0 19.228 9.396 21.108 -1QZ H8 H H 0 13.646 9.328 21.042 -1QZ H9 H H 0 13.617 8.625 22.390 -1QZ H10 H H 0 12.320 4.087 23.035 -1QZ H11 H H 0 10.738 3.562 21.385 -1QZ H12 H H 0 11.671 4.196 20.267 -1QZ H13 H H 0 11.023 5.125 21.380 -1QZ H14 H H 0 12.865 1.923 23.733 -1QZ H15 H H 0 13.829 2.959 19.956 -1QZ H16 H H 0 14.801 -0.701 21.363 -1QZ H17 H H 0 12.083 -1.504 21.981 -1QZ H18 H H 0 10.865 -3.453 22.108 -1QZ H19 H H 0 12.338 -4.408 25.609 -1QZ H20 H H 0 14.014 -2.921 26.754 -1QZ H21 H H 0 15.280 -1.001 26.740 -1QZ H22 H H 0 15.171 0.475 24.931 -1QZ H23 H H 0 13.402 0.258 18.178 -1QZ H24 H H 0 14.151 -0.975 18.838 -1QZ H25 H H 0 14.776 -0.252 17.573 +1QZ CAA CAA C CH3 0 -2.742 -1.873 -0.957 +1QZ CAQ CAQ C CH2 0 -2.921 -0.446 -1.431 +1QZ C4 C4 C CR6 0 -4.001 0.301 -0.699 +1QZ N3 N3 N N20 0 -5.221 0.267 -1.263 +1QZ C2 C2 C CR6 0 -6.218 0.927 -0.634 +1QZ NAD NAD N NH2 0 -7.441 0.888 -1.209 +1QZ N1 N1 N N20 0 -6.110 1.619 0.512 +1QZ C6 C6 C CR6 0 -4.902 1.666 1.093 +1QZ NAE NAE N NH2 0 -4.812 2.362 2.239 +1QZ C5 C5 C CR6 0 -3.792 0.993 0.494 +1QZ CAF CAF C CSP 0 -2.491 1.036 1.105 +1QZ CAG CAG C CSP 0 -1.400 1.074 1.585 +1QZ CBF CBF C CH1 0 -0.029 1.113 2.127 +1QZ CAC CAC C CH3 0 -0.066 1.110 3.660 +1QZ CAZ CAZ C CR6 0 0.843 0.037 1.485 +1QZ CAP CAP C CR16 0 1.953 0.391 0.726 +1QZ CAO CAO C CR16 0 0.546 -1.316 1.635 +1QZ CAX CAX C CR6 0 1.346 -2.282 1.035 +1QZ OAU OAU O O 0 1.220 -3.679 1.072 +1QZ CAN CAN C CR16 0 2.456 -1.901 0.289 +1QZ CAY CAY C CR6 0 2.730 -0.550 0.056 +1QZ CBC CBC C CR6 0 3.954 -0.130 -0.711 +1QZ CBE CBE C CR66 0 3.946 0.821 -1.789 +1QZ CAL CAL C CR16 0 2.791 1.525 -2.226 +1QZ CAI CAI C CR16 0 2.894 2.414 -3.248 +1QZ NAR NAR N N20 0 4.055 2.689 -3.904 +1QZ CAM CAM C CR16 0 5.134 2.053 -3.507 +1QZ CBD CBD C CR66 0 5.161 1.102 -2.464 +1QZ CAK CAK C CR16 0 6.353 0.447 -2.098 +1QZ CAH CAH C CR16 0 6.342 -0.471 -1.099 +1QZ CAJ CAJ C CR16 0 5.140 -0.777 -0.438 +1QZ CAB CAB C CH3 0 0.158 -4.318 1.788 +1QZ H1 H1 H H 0 -2.032 -2.296 -1.464 +1QZ H2 H2 H H 0 -3.569 -2.364 -1.089 +1QZ H3 H3 H H 0 -2.512 -1.875 -0.015 +1QZ H4 H4 H H 0 -3.137 -0.463 -2.389 +1QZ H5 H5 H H 0 -2.074 0.042 -1.359 +1QZ H6 H6 H H 0 -8.120 1.302 -0.836 +1QZ H7 H7 H H 0 -7.564 0.448 -1.959 +1QZ H8 H8 H H 0 -5.524 2.756 2.565 +1QZ H9 H9 H H 0 -4.059 2.438 2.675 +1QZ H10 H10 H H 0 0.321 1.997 1.846 +1QZ H11 H11 H H 0 0.843 1.134 4.007 +1QZ H12 H12 H H 0 -0.510 0.302 3.973 +1QZ H13 H13 H H 0 -0.553 1.890 3.975 +1QZ H14 H14 H H 0 2.147 1.305 0.606 +1QZ H15 H15 H H 0 -0.201 -1.569 2.154 +1QZ H16 H16 H H 0 2.978 -2.569 -0.132 +1QZ H17 H17 H H 0 1.951 1.378 -1.815 +1QZ H18 H18 H H 0 2.116 2.872 -3.527 +1QZ H19 H19 H H 0 5.942 2.232 -3.959 +1QZ H20 H20 H H 0 7.155 0.635 -2.552 +1QZ H21 H21 H H 0 7.141 -0.911 -0.857 +1QZ H22 H22 H H 0 5.169 -1.400 0.273 +1QZ H23 H23 H H 0 0.211 -4.080 2.728 +1QZ H24 H24 H H 0 0.240 -5.281 1.694 +1QZ H25 H25 H H 0 -0.696 -4.030 1.428 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1QZ CAA C(CC[6a]HH)(H)3 +1QZ CAQ C(C[6a]C[6a]N[6a])(CH3)(H)2 +1QZ C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH){1|N<2>,2|N<3>} +1QZ N3 N[6a](C[6a]C[6a]C)(C[6a]N[6a]N){1|C<2>,1|C<3>} +1QZ C2 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|C<4>,1|N<3>} +1QZ NAD N(C[6a]N[6a]2)(H)2 +1QZ N1 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +1QZ C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<4>,1|N<2>,1|N<3>} +1QZ NAE N(C[6a]C[6a]N[6a])(H)2 +1QZ C5 C[6a](C[6a]N[6a]C)(C[6a]N[6a]N)(CC){1|C<3>} +1QZ CAF C(C[6a]C[6a]2)(CC) +1QZ CAG C(CC[6a]CH)(CC[6a]) +1QZ CBF C(C[6a]C[6a]2)(CH3)(CC)(H) +1QZ CAC C(CC[6a]CH)(H)3 +1QZ CAZ C[6a](C[6a]C[6a]H)2(CCCH){1|O<2>,2|C<3>} +1QZ CAP C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +1QZ CAO C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +1QZ CAX C[6a](C[6a]C[6a]H)2(OC){1|C<4>,2|C<3>} +1QZ OAU O(C[6a]C[6a]2)(CH3) +1QZ CAN C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(H){2|H<1>,3|C<3>} +1QZ CAY C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)2{1|C<4>,1|H<1>,1|O<2>,4|C<3>} +1QZ CBC C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(C[6a]C[6a]H){4|H<1>,5|C<3>} +1QZ CBE C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,3|C<3>,4|H<1>} +1QZ CAL C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]H)(H){4|C<3>} +1QZ CAI C[6a](C[6a]C[6a,6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +1QZ NAR N[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H){1|H<1>,2|C<3>} +1QZ CAM C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(H){2|H<1>,3|C<3>} +1QZ CBD C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]H){2|H<1>,3|C<3>} +1QZ CAK C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +1QZ CAH C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){3|C<3>} +1QZ CAJ C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +1QZ CAB C(OC[6a])(H)3 +1QZ H1 H(CCHH) +1QZ H2 H(CCHH) +1QZ H3 H(CCHH) +1QZ H4 H(CC[6a]CH) +1QZ H5 H(CC[6a]CH) +1QZ H6 H(NC[6a]H) +1QZ H7 H(NC[6a]H) +1QZ H8 H(NC[6a]H) +1QZ H9 H(NC[6a]H) +1QZ H10 H(CC[6a]CC) +1QZ H11 H(CCHH) +1QZ H12 H(CCHH) +1QZ H13 H(CCHH) +1QZ H14 H(C[6a]C[6a]2) +1QZ H15 H(C[6a]C[6a]2) +1QZ H16 H(C[6a]C[6a]2) +1QZ H17 H(C[6a]C[6a,6a]C[6a]) +1QZ H18 H(C[6a]C[6a]N[6a]) +1QZ H19 H(C[6a]C[6a,6a]N[6a]) +1QZ H20 H(C[6a]C[6a,6a]C[6a]) +1QZ H21 H(C[6a]C[6a]2) +1QZ H22 H(C[6a]C[6a]2) +1QZ H23 H(CHHO) +1QZ H24 H(CHHO) +1QZ H25 H(CHHO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1QZ C2 NAD SINGLE n 1.334 0.0100 1.334 0.0100 -1QZ N3 C2 SINGLE y 1.350 0.0100 1.350 0.0100 -1QZ C4 N3 DOUBLE y 1.339 0.0100 1.339 0.0100 -1QZ C2 N1 DOUBLE y 1.342 0.0100 1.342 0.0100 -1QZ CAA CAQ SINGLE n 1.509 0.0200 1.509 0.0200 -1QZ CAQ C4 SINGLE n 1.504 0.0100 1.504 0.0100 -1QZ C4 C5 SINGLE y 1.376 0.0200 1.376 0.0200 -1QZ N1 C6 SINGLE y 1.339 0.0100 1.339 0.0100 -1QZ C6 C5 DOUBLE y 1.433 0.0100 1.433 0.0100 -1QZ C6 NAE SINGLE n 1.343 0.0100 1.343 0.0100 -1QZ C5 CAF SINGLE n 1.439 0.0120 1.439 0.0120 -1QZ CAF CAG TRIPLE n 1.195 0.0100 1.195 0.0100 -1QZ CAG CBF SINGLE n 1.472 0.0100 1.472 0.0100 -1QZ CAK CAH DOUBLE y 1.360 0.0100 1.360 0.0100 -1QZ CAH CAJ SINGLE y 1.406 0.0100 1.406 0.0100 -1QZ CBD CAK SINGLE y 1.411 0.0100 1.411 0.0100 -1QZ CBC CAJ DOUBLE y 1.371 0.0102 1.371 0.0102 -1QZ CAM CBD DOUBLE y 1.419 0.0200 1.419 0.0200 -1QZ CBE CBD SINGLE y 1.423 0.0100 1.423 0.0100 -1QZ CAY CBC SINGLE n 1.491 0.0100 1.491 0.0100 -1QZ CBC CBE SINGLE y 1.430 0.0100 1.430 0.0100 -1QZ NAR CAM SINGLE y 1.307 0.0186 1.307 0.0186 -1QZ CAN CAY SINGLE y 1.390 0.0100 1.390 0.0100 -1QZ CAX CAN DOUBLE y 1.387 0.0100 1.387 0.0100 -1QZ OAU CAB SINGLE n 1.424 0.0117 1.424 0.0117 -1QZ CAP CAY DOUBLE y 1.388 0.0100 1.388 0.0100 -1QZ CAZ CAP SINGLE y 1.390 0.0100 1.390 0.0100 -1QZ CBE CAL DOUBLE y 1.419 0.0103 1.419 0.0103 -1QZ CAX OAU SINGLE n 1.375 0.0133 1.375 0.0133 -1QZ CAO CAX SINGLE y 1.386 0.0100 1.386 0.0100 -1QZ CAZ CAO DOUBLE y 1.390 0.0100 1.390 0.0100 -1QZ CBF CAZ SINGLE n 1.523 0.0100 1.523 0.0100 -1QZ CBF CAC SINGLE n 1.514 0.0110 1.514 0.0110 -1QZ CAI NAR DOUBLE y 1.365 0.0100 1.365 0.0100 -1QZ CAL CAI SINGLE y 1.358 0.0100 1.358 0.0100 -1QZ CAA H1 SINGLE n 1.089 0.0100 0.972 0.0140 -1QZ CAA H2 SINGLE n 1.089 0.0100 0.972 0.0140 -1QZ CAA H3 SINGLE n 1.089 0.0100 0.972 0.0140 -1QZ CAQ H4 SINGLE n 1.089 0.0100 0.981 0.0150 -1QZ CAQ H5 SINGLE n 1.089 0.0100 0.981 0.0150 -1QZ NAD H6 SINGLE n 1.016 0.0100 0.877 0.0200 -1QZ NAD H7 SINGLE n 1.016 0.0100 0.877 0.0200 -1QZ NAE H8 SINGLE n 1.016 0.0100 0.877 0.0200 -1QZ NAE H9 SINGLE n 1.016 0.0100 0.877 0.0200 -1QZ CBF H10 SINGLE n 1.089 0.0100 0.994 0.0200 -1QZ CAC H11 SINGLE n 1.089 0.0100 0.973 0.0148 -1QZ CAC H12 SINGLE n 1.089 0.0100 0.973 0.0148 -1QZ CAC H13 SINGLE n 1.089 0.0100 0.973 0.0148 -1QZ CAP H14 SINGLE n 1.082 0.0130 0.944 0.0200 -1QZ CAO H15 SINGLE n 1.082 0.0130 0.945 0.0164 -1QZ CAN H16 SINGLE n 1.082 0.0130 0.946 0.0100 -1QZ CAL H17 SINGLE n 1.082 0.0130 0.965 0.0200 -1QZ CAI H18 SINGLE n 1.082 0.0130 0.942 0.0128 -1QZ CAM H19 SINGLE n 1.082 0.0130 0.948 0.0200 -1QZ CAK H20 SINGLE n 1.082 0.0130 0.942 0.0169 -1QZ CAH H21 SINGLE n 1.082 0.0130 0.944 0.0158 -1QZ CAJ H22 SINGLE n 1.082 0.0130 0.944 0.0147 -1QZ CAB H23 SINGLE n 1.089 0.0100 0.971 0.0157 -1QZ CAB H24 SINGLE n 1.089 0.0100 0.971 0.0157 -1QZ CAB H25 SINGLE n 1.089 0.0100 0.971 0.0157 +1QZ C2 NAD SINGLE n 1.350 0.0100 1.350 0.0100 +1QZ N3 C2 SINGLE y 1.350 0.0100 1.350 0.0100 +1QZ C4 N3 DOUBLE y 1.344 0.0128 1.344 0.0128 +1QZ C2 N1 DOUBLE y 1.343 0.0100 1.343 0.0100 +1QZ CAA CAQ SINGLE n 1.512 0.0200 1.512 0.0200 +1QZ CAQ C4 SINGLE n 1.501 0.0100 1.501 0.0100 +1QZ C4 C5 SINGLE y 1.392 0.0100 1.392 0.0100 +1QZ N1 C6 SINGLE y 1.340 0.0100 1.340 0.0100 +1QZ C6 C5 DOUBLE y 1.426 0.0115 1.426 0.0115 +1QZ C6 NAE SINGLE n 1.340 0.0100 1.340 0.0100 +1QZ C5 CAF SINGLE n 1.437 0.0100 1.437 0.0100 +1QZ CAF CAG TRIPLE n 1.193 0.0100 1.193 0.0100 +1QZ CAG CBF SINGLE n 1.473 0.0100 1.473 0.0100 +1QZ CAK CAH DOUBLE y 1.359 0.0100 1.359 0.0100 +1QZ CAH CAJ SINGLE y 1.406 0.0100 1.406 0.0100 +1QZ CBD CAK SINGLE y 1.411 0.0100 1.411 0.0100 +1QZ CBC CAJ DOUBLE y 1.372 0.0109 1.372 0.0109 +1QZ CAM CBD DOUBLE y 1.411 0.0100 1.411 0.0100 +1QZ CBE CBD SINGLE y 1.416 0.0100 1.416 0.0100 +1QZ CAY CBC SINGLE n 1.491 0.0100 1.491 0.0100 +1QZ CBC CBE SINGLE y 1.427 0.0100 1.427 0.0100 +1QZ NAR CAM SINGLE y 1.316 0.0154 1.316 0.0154 +1QZ CAN CAY SINGLE y 1.393 0.0100 1.393 0.0100 +1QZ CAX CAN DOUBLE y 1.389 0.0100 1.389 0.0100 +1QZ OAU CAB SINGLE n 1.424 0.0142 1.424 0.0142 +1QZ CAP CAY DOUBLE y 1.390 0.0100 1.390 0.0100 +1QZ CAZ CAP SINGLE y 1.391 0.0100 1.391 0.0100 +1QZ CBE CAL DOUBLE y 1.417 0.0100 1.417 0.0100 +1QZ CAX OAU SINGLE n 1.377 0.0177 1.377 0.0177 +1QZ CAO CAX SINGLE y 1.384 0.0108 1.384 0.0108 +1QZ CAZ CAO DOUBLE y 1.392 0.0100 1.392 0.0100 +1QZ CBF CAZ SINGLE n 1.521 0.0100 1.521 0.0100 +1QZ CBF CAC SINGLE n 1.531 0.0110 1.531 0.0110 +1QZ CAI NAR DOUBLE y 1.363 0.0112 1.363 0.0112 +1QZ CAL CAI SINGLE y 1.359 0.0125 1.359 0.0125 +1QZ CAA H1 SINGLE n 1.092 0.0100 0.970 0.0138 +1QZ CAA H2 SINGLE n 1.092 0.0100 0.970 0.0138 +1QZ CAA H3 SINGLE n 1.092 0.0100 0.970 0.0138 +1QZ CAQ H4 SINGLE n 1.092 0.0100 0.981 0.0200 +1QZ CAQ H5 SINGLE n 1.092 0.0100 0.981 0.0200 +1QZ NAD H6 SINGLE n 1.013 0.0120 0.877 0.0200 +1QZ NAD H7 SINGLE n 1.013 0.0120 0.877 0.0200 +1QZ NAE H8 SINGLE n 1.013 0.0120 0.875 0.0200 +1QZ NAE H9 SINGLE n 1.013 0.0120 0.875 0.0200 +1QZ CBF H10 SINGLE n 1.092 0.0100 0.990 0.0200 +1QZ CAC H11 SINGLE n 1.092 0.0100 0.973 0.0153 +1QZ CAC H12 SINGLE n 1.092 0.0100 0.973 0.0153 +1QZ CAC H13 SINGLE n 1.092 0.0100 0.973 0.0153 +1QZ CAP H14 SINGLE n 1.085 0.0150 0.943 0.0173 +1QZ CAO H15 SINGLE n 1.085 0.0150 0.945 0.0144 +1QZ CAN H16 SINGLE n 1.085 0.0150 0.946 0.0105 +1QZ CAL H17 SINGLE n 1.085 0.0150 0.953 0.0200 +1QZ CAI H18 SINGLE n 1.085 0.0150 0.944 0.0172 +1QZ CAM H19 SINGLE n 1.085 0.0150 0.943 0.0200 +1QZ CAK H20 SINGLE n 1.085 0.0150 0.941 0.0175 +1QZ CAH H21 SINGLE n 1.085 0.0150 0.944 0.0162 +1QZ CAJ H22 SINGLE n 1.085 0.0150 0.946 0.0180 +1QZ CAB H23 SINGLE n 1.092 0.0100 0.971 0.0159 +1QZ CAB H24 SINGLE n 1.092 0.0100 0.971 0.0159 +1QZ CAB H25 SINGLE n 1.092 0.0100 0.971 0.0159 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -155,105 +218,106 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1QZ CAQ CAA H1 109.510 1.50 -1QZ CAQ CAA H2 109.510 1.50 -1QZ CAQ CAA H3 109.510 1.50 -1QZ H1 CAA H2 109.417 1.50 -1QZ H1 CAA H3 109.417 1.50 -1QZ H2 CAA H3 109.417 1.50 -1QZ CAA CAQ C4 113.109 2.01 -1QZ CAA CAQ H4 108.961 1.50 -1QZ CAA CAQ H5 108.961 1.50 -1QZ C4 CAQ H4 108.900 1.50 -1QZ C4 CAQ H5 108.900 1.50 -1QZ H4 CAQ H5 107.833 1.50 -1QZ N3 C4 CAQ 115.998 1.50 -1QZ N3 C4 C5 120.348 1.50 -1QZ CAQ C4 C5 123.654 3.00 -1QZ C2 N3 C4 117.291 1.50 -1QZ NAD C2 N3 118.051 1.50 -1QZ NAD C2 N1 117.794 1.50 -1QZ N3 C2 N1 124.155 1.50 -1QZ C2 NAD H6 119.826 1.50 -1QZ C2 NAD H7 119.826 1.50 -1QZ H6 NAD H7 120.348 1.96 -1QZ C2 N1 C6 117.338 1.50 -1QZ N1 C6 C5 120.975 1.50 -1QZ N1 C6 NAE 117.395 1.55 -1QZ C5 C6 NAE 121.629 1.50 -1QZ C6 NAE H8 119.860 1.50 -1QZ C6 NAE H9 119.860 1.50 -1QZ H8 NAE H9 120.280 1.85 -1QZ C4 C5 C6 119.892 1.50 -1QZ C4 C5 CAF 120.054 1.50 -1QZ C6 C5 CAF 120.054 1.50 -1QZ C5 CAF CAG 176.822 1.59 -1QZ CAF CAG CBF 180.000 3.00 -1QZ CAG CBF CAZ 112.145 2.00 -1QZ CAG CBF CAC 110.326 2.62 -1QZ CAG CBF H10 106.629 1.50 -1QZ CAZ CBF CAC 112.933 2.00 -1QZ CAZ CBF H10 107.683 1.50 -1QZ CAC CBF H10 108.681 1.50 -1QZ CBF CAC H11 109.528 1.50 -1QZ CBF CAC H12 109.528 1.50 -1QZ CBF CAC H13 109.528 1.50 -1QZ H11 CAC H12 109.411 1.50 -1QZ H11 CAC H13 109.411 1.50 -1QZ H12 CAC H13 109.411 1.50 -1QZ CAP CAZ CAO 118.706 1.50 -1QZ CAP CAZ CBF 120.647 1.50 -1QZ CAO CAZ CBF 120.647 1.50 -1QZ CAY CAP CAZ 121.580 1.50 -1QZ CAY CAP H14 119.165 1.50 -1QZ CAZ CAP H14 119.256 1.50 -1QZ CAX CAO CAZ 120.895 1.50 -1QZ CAX CAO H15 119.720 1.50 -1QZ CAZ CAO H15 119.385 1.50 -1QZ CAN CAX OAU 120.265 3.00 -1QZ CAN CAX CAO 119.739 1.50 -1QZ OAU CAX CAO 119.996 3.00 -1QZ CAB OAU CAX 117.529 1.50 -1QZ CAY CAN CAX 120.596 1.50 -1QZ CAY CAN H16 119.502 1.50 -1QZ CAX CAN H16 119.902 1.50 -1QZ CBC CAY CAN 120.618 1.50 -1QZ CBC CAY CAP 120.898 1.50 -1QZ CAN CAY CAP 118.484 1.50 -1QZ CAJ CBC CAY 118.537 2.00 -1QZ CAJ CBC CBE 119.209 1.50 -1QZ CAY CBC CBE 122.254 1.50 -1QZ CBD CBE CBC 119.560 1.50 -1QZ CBD CBE CAL 118.726 1.50 -1QZ CBC CBE CAL 121.713 1.50 -1QZ CBE CAL CAI 119.112 1.50 -1QZ CBE CAL H17 119.948 1.50 -1QZ CAI CAL H17 120.940 1.50 -1QZ NAR CAI CAL 123.515 1.50 -1QZ NAR CAI H18 117.615 1.50 -1QZ CAL CAI H18 118.870 1.51 -1QZ CAM NAR CAI 116.463 1.50 -1QZ CBD CAM NAR 124.423 1.50 -1QZ CBD CAM H19 117.901 1.50 -1QZ NAR CAM H19 117.676 1.50 -1QZ CAK CBD CAM 122.922 1.50 -1QZ CAK CBD CBE 119.317 1.50 -1QZ CAM CBD CBE 117.761 1.50 -1QZ CAH CAK CBD 119.803 1.50 -1QZ CAH CAK H20 119.864 1.50 -1QZ CBD CAK H20 120.333 1.50 -1QZ CAK CAH CAJ 119.911 1.50 -1QZ CAK CAH H21 119.939 1.50 -1QZ CAJ CAH H21 120.150 1.50 -1QZ CAH CAJ CBC 122.200 1.50 -1QZ CAH CAJ H22 118.948 1.50 -1QZ CBC CAJ H22 118.852 1.50 -1QZ OAU CAB H23 109.428 1.50 -1QZ OAU CAB H24 109.428 1.50 -1QZ OAU CAB H25 109.428 1.50 -1QZ H23 CAB H24 109.509 1.50 -1QZ H23 CAB H25 109.509 1.50 -1QZ H24 CAB H25 109.509 1.50 +1QZ CAQ CAA H1 109.516 1.50 +1QZ CAQ CAA H2 109.516 1.50 +1QZ CAQ CAA H3 109.516 1.50 +1QZ H1 CAA H2 109.418 1.57 +1QZ H1 CAA H3 109.418 1.57 +1QZ H2 CAA H3 109.418 1.57 +1QZ CAA CAQ C4 112.756 3.00 +1QZ CAA CAQ H4 109.226 3.00 +1QZ CAA CAQ H5 109.226 3.00 +1QZ C4 CAQ H4 108.956 1.50 +1QZ C4 CAQ H5 108.956 1.50 +1QZ H4 CAQ H5 106.738 3.00 +1QZ N3 C4 CAQ 116.852 2.16 +1QZ N3 C4 C5 120.490 1.50 +1QZ CAQ C4 C5 122.658 1.50 +1QZ C2 N3 C4 116.811 1.50 +1QZ NAD C2 N3 117.248 1.50 +1QZ NAD C2 N1 116.812 1.50 +1QZ N3 C2 N1 125.941 1.50 +1QZ C2 NAD H6 119.879 3.00 +1QZ C2 NAD H7 119.879 3.00 +1QZ H6 NAD H7 120.242 3.00 +1QZ C2 N1 C6 116.740 1.50 +1QZ N1 C6 C5 120.470 1.50 +1QZ N1 C6 NAE 117.095 1.50 +1QZ C5 C6 NAE 122.435 1.50 +1QZ C6 NAE H8 119.897 3.00 +1QZ C6 NAE H9 119.897 3.00 +1QZ H8 NAE H9 120.206 3.00 +1QZ C4 C5 C6 119.549 2.35 +1QZ C4 C5 CAF 120.153 2.34 +1QZ C6 C5 CAF 120.298 1.50 +1QZ C5 CAF CAG 180.000 3.00 +1QZ CAF CAG CBF 180.000 3.00 +1QZ CAG CBF CAZ 111.872 2.00 +1QZ CAG CBF CAC 110.534 3.00 +1QZ CAG CBF H10 107.505 3.00 +1QZ CAZ CBF CAC 112.514 3.00 +1QZ CAZ CBF H10 107.612 2.01 +1QZ CAC CBF H10 108.549 2.04 +1QZ CBF CAC H11 109.481 1.50 +1QZ CBF CAC H12 109.481 1.50 +1QZ CBF CAC H13 109.481 1.50 +1QZ H11 CAC H12 109.394 1.50 +1QZ H11 CAC H13 109.394 1.50 +1QZ H12 CAC H13 109.394 1.50 +1QZ CAP CAZ CAO 119.149 1.50 +1QZ CAP CAZ CBF 120.425 1.87 +1QZ CAO CAZ CBF 120.425 1.87 +1QZ CAY CAP CAZ 121.927 1.50 +1QZ CAY CAP H14 119.068 1.52 +1QZ CAZ CAP H14 119.005 1.50 +1QZ CAX CAO CAZ 120.170 1.50 +1QZ CAX CAO H15 119.988 1.50 +1QZ CAZ CAO H15 119.842 1.50 +1QZ CAN CAX OAU 119.657 3.00 +1QZ CAN CAX CAO 120.344 1.50 +1QZ OAU CAX CAO 119.999 3.00 +1QZ CAB OAU CAX 117.513 1.50 +1QZ CAY CAN CAX 119.483 1.50 +1QZ CAY CAN H16 120.343 1.50 +1QZ CAX CAN H16 120.174 1.50 +1QZ CBC CAY CAN 120.067 1.50 +1QZ CBC CAY CAP 121.005 1.50 +1QZ CAN CAY CAP 118.927 1.50 +1QZ CAJ CBC CAY 118.453 3.00 +1QZ CAJ CBC CBE 119.147 1.50 +1QZ CAY CBC CBE 122.400 1.50 +1QZ CBD CBE CBC 119.404 1.50 +1QZ CBD CBE CAL 118.827 1.50 +1QZ CBC CBE CAL 121.769 1.50 +1QZ CBE CAL CAI 119.071 3.00 +1QZ CBE CAL H17 119.930 1.50 +1QZ CAI CAL H17 120.999 2.05 +1QZ NAR CAI CAL 123.807 1.50 +1QZ NAR CAI H18 117.606 1.50 +1QZ CAL CAI H18 118.587 1.74 +1QZ CAM NAR CAI 117.295 3.00 +1QZ CBD CAM NAR 123.544 3.00 +1QZ CBD CAM H19 118.203 3.00 +1QZ NAR CAM H19 118.253 3.00 +1QZ CAK CBD CAM 122.768 3.00 +1QZ CAK CBD CBE 119.776 1.50 +1QZ CAM CBD CBE 117.456 1.50 +1QZ CAH CAK CBD 119.879 1.50 +1QZ CAH CAK H20 119.900 1.50 +1QZ CBD CAK H20 120.221 1.50 +1QZ CAK CAH CAJ 119.850 1.50 +1QZ CAK CAH H21 119.974 1.50 +1QZ CAJ CAH H21 120.176 1.50 +1QZ CAH CAJ CBC 121.952 1.50 +1QZ CAH CAJ H22 119.082 1.50 +1QZ CBC CAJ H22 118.958 1.50 +1QZ OAU CAB H23 109.437 1.50 +1QZ OAU CAB H24 109.437 1.50 +1QZ OAU CAB H25 109.437 1.50 +1QZ H23 CAB H24 109.501 1.55 +1QZ H23 CAB H25 109.501 1.55 +1QZ H24 CAB H25 109.501 1.55 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -264,40 +328,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1QZ sp3_sp3_1 H1 CAA CAQ C4 180.000 10.0 3 -1QZ other_tor_3 C5 CAF CAG CBF 180.000 10.0 1 -1QZ sp3_sp3_14 H11 CAC CBF CAG 180.000 10.0 3 -1QZ sp2_sp3_7 CAP CAZ CBF CAG 150.000 10.0 6 -1QZ const_46 CAY CAP CAZ CBF 180.000 10.0 2 -1QZ const_78 CAX CAO CAZ CBF 180.000 10.0 2 -1QZ const_50 CAZ CAP CAY CBC 180.000 10.0 2 -1QZ const_62 CAZ CAO CAX OAU 180.000 10.0 2 -1QZ sp2_sp2_13 CAN CAX OAU CAB 180.000 5.0 2 -1QZ const_58 CAY CAN CAX OAU 180.000 10.0 2 -1QZ sp3_sp3_11 H23 CAB OAU CAX -60.000 10.0 3 -1QZ const_54 CAX CAN CAY CBC 180.000 10.0 2 -1QZ sp2_sp3_2 N3 C4 CAQ CAA -90.000 10.0 6 -1QZ sp2_sp2_9 CAN CAY CBC CAJ 180.000 5.0 2 -1QZ const_69 CAJ CBC CBE CBD 0.000 10.0 2 -1QZ const_14 CAH CAJ CBC CAY 180.000 10.0 2 -1QZ const_73 CAI CAL CBE CBD 0.000 10.0 2 -1QZ const_29 CAK CBD CBE CBC 0.000 10.0 2 -1QZ const_41 NAR CAI CAL CBE 0.000 10.0 2 -1QZ const_39 CAL CAI NAR CAM 0.000 10.0 2 -1QZ const_37 CBD CAM NAR CAI 0.000 10.0 2 -1QZ const_34 NAR CAM CBD CAK 180.000 10.0 2 -1QZ const_26 CAH CAK CBD CAM 180.000 10.0 2 -1QZ const_21 CAJ CAH CAK CBD 0.000 10.0 2 -1QZ const_17 CAK CAH CAJ CBC 0.000 10.0 2 -1QZ const_sp2_sp2_2 CAQ C4 N3 C2 180.000 5.0 2 -1QZ const_68 CAQ C4 C5 CAF 0.000 10.0 2 -1QZ const_sp2_sp2_4 NAD C2 N3 C4 180.000 5.0 2 -1QZ sp2_sp2_1 N3 C2 NAD H6 180.000 5.0 2 -1QZ const_sp2_sp2_6 NAD C2 N1 C6 180.000 5.0 2 -1QZ const_sp2_sp2_8 NAE C6 N1 C2 180.000 5.0 2 -1QZ sp2_sp2_7 N1 C6 NAE H8 0.000 5.0 2 -1QZ const_12 CAF C5 C6 NAE 0.000 10.0 2 -1QZ other_tor_1 CAG CAF C5 C4 90.000 10.0 1 +1QZ sp3_sp3_1 H1 CAA CAQ C4 180.000 10.0 3 +1QZ sp3_sp3_2 H11 CAC CBF CAG 180.000 10.0 3 +1QZ sp2_sp3_1 CAP CAZ CBF CAG 150.000 20.0 6 +1QZ const_0 CAY CAP CAZ CBF 180.000 0.0 1 +1QZ const_1 CAX CAO CAZ CBF 180.000 0.0 1 +1QZ const_2 CAZ CAP CAY CBC 180.000 0.0 1 +1QZ const_3 CAZ CAO CAX OAU 180.000 0.0 1 +1QZ sp2_sp2_1 CAN CAX OAU CAB 180.000 5.0 2 +1QZ const_4 CAY CAN CAX OAU 180.000 0.0 1 +1QZ sp2_sp3_2 H23 CAB OAU CAX -60.000 20.0 3 +1QZ const_5 CAX CAN CAY CBC 180.000 0.0 1 +1QZ sp2_sp3_3 N3 C4 CAQ CAA -90.000 20.0 6 +1QZ sp2_sp2_2 CAN CAY CBC CAJ 180.000 5.0 2 +1QZ const_6 CAJ CBC CBE CBD 0.000 0.0 1 +1QZ const_7 CAH CAJ CBC CAY 180.000 0.0 1 +1QZ const_8 CAI CAL CBE CBD 0.000 0.0 1 +1QZ const_9 CAK CBD CBE CBC 0.000 0.0 1 +1QZ const_10 NAR CAI CAL CBE 0.000 0.0 1 +1QZ const_11 CAL CAI NAR CAM 0.000 0.0 1 +1QZ const_12 CBD CAM NAR CAI 0.000 0.0 1 +1QZ const_13 NAR CAM CBD CAK 180.000 0.0 1 +1QZ const_14 CAH CAK CBD CAM 180.000 0.0 1 +1QZ const_15 CAJ CAH CAK CBD 0.000 0.0 1 +1QZ const_16 CAK CAH CAJ CBC 0.000 0.0 1 +1QZ const_17 CAQ C4 N3 C2 180.000 0.0 1 +1QZ const_18 CAQ C4 C5 CAF 0.000 0.0 1 +1QZ const_19 NAD C2 N3 C4 180.000 0.0 1 +1QZ sp2_sp2_3 N3 C2 NAD H6 180.000 5.0 2 +1QZ const_20 NAD C2 N1 C6 180.000 0.0 1 +1QZ const_21 NAE C6 N1 C2 180.000 0.0 1 +1QZ sp2_sp2_4 N1 C6 NAE H8 0.000 5.0 2 +1QZ const_22 CAF C5 C6 NAE 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -306,78 +369,117 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1QZ chir_1 CBF CAG CAZ CAC positive +1QZ chir_1 CBF CAG CAZ CAC positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1QZ plan-1 CAH 0.020 -1QZ plan-1 CAI 0.020 -1QZ plan-1 CAJ 0.020 -1QZ plan-1 CAK 0.020 -1QZ plan-1 CAL 0.020 -1QZ plan-1 CAM 0.020 -1QZ plan-1 CAY 0.020 -1QZ plan-1 CBC 0.020 -1QZ plan-1 CBD 0.020 -1QZ plan-1 CBE 0.020 -1QZ plan-1 H17 0.020 -1QZ plan-1 H18 0.020 -1QZ plan-1 H19 0.020 -1QZ plan-1 H20 0.020 -1QZ plan-1 H21 0.020 -1QZ plan-1 H22 0.020 -1QZ plan-1 NAR 0.020 -1QZ plan-2 CAN 0.020 -1QZ plan-2 CAO 0.020 -1QZ plan-2 CAP 0.020 -1QZ plan-2 CAX 0.020 -1QZ plan-2 CAY 0.020 -1QZ plan-2 CAZ 0.020 -1QZ plan-2 CBC 0.020 -1QZ plan-2 CBF 0.020 -1QZ plan-2 H14 0.020 -1QZ plan-2 H15 0.020 -1QZ plan-2 H16 0.020 -1QZ plan-2 OAU 0.020 -1QZ plan-3 C2 0.020 -1QZ plan-3 C4 0.020 -1QZ plan-3 C5 0.020 -1QZ plan-3 C6 0.020 -1QZ plan-3 CAF 0.020 -1QZ plan-3 CAQ 0.020 -1QZ plan-3 N1 0.020 -1QZ plan-3 N3 0.020 -1QZ plan-3 NAD 0.020 -1QZ plan-3 NAE 0.020 -1QZ plan-4 C2 0.020 -1QZ plan-4 H6 0.020 -1QZ plan-4 H7 0.020 -1QZ plan-4 NAD 0.020 -1QZ plan-5 C6 0.020 -1QZ plan-5 H8 0.020 -1QZ plan-5 H9 0.020 -1QZ plan-5 NAE 0.020 +1QZ plan-1 CAN 0.020 +1QZ plan-1 CAO 0.020 +1QZ plan-1 CAP 0.020 +1QZ plan-1 CAX 0.020 +1QZ plan-1 CAY 0.020 +1QZ plan-1 CAZ 0.020 +1QZ plan-1 CBC 0.020 +1QZ plan-1 CBF 0.020 +1QZ plan-1 H14 0.020 +1QZ plan-1 H15 0.020 +1QZ plan-1 H16 0.020 +1QZ plan-1 OAU 0.020 +1QZ plan-2 CAH 0.020 +1QZ plan-2 CAJ 0.020 +1QZ plan-2 CAK 0.020 +1QZ plan-2 CAL 0.020 +1QZ plan-2 CAM 0.020 +1QZ plan-2 CAY 0.020 +1QZ plan-2 CBC 0.020 +1QZ plan-2 CBD 0.020 +1QZ plan-2 CBE 0.020 +1QZ plan-2 H20 0.020 +1QZ plan-2 H21 0.020 +1QZ plan-2 H22 0.020 +1QZ plan-3 CAI 0.020 +1QZ plan-3 CAK 0.020 +1QZ plan-3 CAL 0.020 +1QZ plan-3 CAM 0.020 +1QZ plan-3 CBC 0.020 +1QZ plan-3 CBD 0.020 +1QZ plan-3 CBE 0.020 +1QZ plan-3 H17 0.020 +1QZ plan-3 H18 0.020 +1QZ plan-3 H19 0.020 +1QZ plan-3 NAR 0.020 +1QZ plan-4 C2 0.020 +1QZ plan-4 C4 0.020 +1QZ plan-4 C5 0.020 +1QZ plan-4 C6 0.020 +1QZ plan-4 CAF 0.020 +1QZ plan-4 CAQ 0.020 +1QZ plan-4 N1 0.020 +1QZ plan-4 N3 0.020 +1QZ plan-4 NAD 0.020 +1QZ plan-4 NAE 0.020 +1QZ plan-5 C2 0.020 +1QZ plan-5 H6 0.020 +1QZ plan-5 H7 0.020 +1QZ plan-5 NAD 0.020 +1QZ plan-6 C6 0.020 +1QZ plan-6 H8 0.020 +1QZ plan-6 H9 0.020 +1QZ plan-6 NAE 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1QZ ring-1 CAZ YES +1QZ ring-1 CAP YES +1QZ ring-1 CAO YES +1QZ ring-1 CAX YES +1QZ ring-1 CAN YES +1QZ ring-1 CAY YES +1QZ ring-2 CBC YES +1QZ ring-2 CBE YES +1QZ ring-2 CBD YES +1QZ ring-2 CAK YES +1QZ ring-2 CAH YES +1QZ ring-2 CAJ YES +1QZ ring-3 CBE YES +1QZ ring-3 CAL YES +1QZ ring-3 CAI YES +1QZ ring-3 NAR YES +1QZ ring-3 CAM YES +1QZ ring-3 CBD YES +1QZ ring-4 C4 YES +1QZ ring-4 N3 YES +1QZ ring-4 C2 YES +1QZ ring-4 N1 YES +1QZ ring-4 C6 YES +1QZ ring-4 C5 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1QZ SMILES ACDLabs 12.01 n4c(c(C#CC(c3cc(c2c1ccncc1ccc2)cc(OC)c3)C)c(nc4N)N)CC -1QZ InChI InChI 1.03 InChI=1S/C26H25N5O/c1-4-24-23(25(27)31-26(28)30-24)9-8-16(2)18-12-19(14-20(13-18)32-3)21-7-5-6-17-15-29-11-10-22(17)21/h5-7,10-16H,4H2,1-3H3,(H4,27,28,30,31)/t16-/m1/s1 -1QZ InChIKey InChI 1.03 MGLLCDAARSVGLO-MRXNPFEDSA-N -1QZ SMILES_CANONICAL CACTVS 3.370 CCc1nc(N)nc(N)c1C#C[C@@H](C)c2cc(OC)cc(c2)c3cccc4cnccc34 -1QZ SMILES CACTVS 3.370 CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(OC)cc(c2)c3cccc4cnccc34 -1QZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CCc1c(c(nc(n1)N)N)C#C[C@@H](C)c2cc(cc(c2)OC)c3cccc4c3ccnc4 -1QZ SMILES "OpenEye OEToolkits" 1.7.6 CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc(c2)OC)c3cccc4c3ccnc4 +1QZ SMILES ACDLabs 12.01 "n4c(c(C#CC(c3cc(c2c1ccncc1ccc2)cc(OC)c3)C)c(nc4N)N)CC" +1QZ InChI InChI 1.03 "InChI=1S/C26H25N5O/c1-4-24-23(25(27)31-26(28)30-24)9-8-16(2)18-12-19(14-20(13-18)32-3)21-7-5-6-17-15-29-11-10-22(17)21/h5-7,10-16H,4H2,1-3H3,(H4,27,28,30,31)/t16-/m1/s1" +1QZ InChIKey InChI 1.03 MGLLCDAARSVGLO-MRXNPFEDSA-N +1QZ SMILES_CANONICAL CACTVS 3.370 "CCc1nc(N)nc(N)c1C#C[C@@H](C)c2cc(OC)cc(c2)c3cccc4cnccc34" +1QZ SMILES CACTVS 3.370 "CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(OC)cc(c2)c3cccc4cnccc34" +1QZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCc1c(c(nc(n1)N)N)C#C[C@@H](C)c2cc(cc(c2)OC)c3cccc4c3ccnc4" +1QZ SMILES "OpenEye OEToolkits" 1.7.6 "CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc(c2)OC)c3cccc4c3ccnc4" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1QZ acedrg 243 "dictionary generator" -1QZ acedrg_database 11 "data source" -1QZ rdkit 2017.03.2 "Chemoinformatics tool" -1QZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1QZ acedrg 326 "dictionary generator" +1QZ acedrg_database 12 "data source" +1QZ rdkit 2023.03.3 "Chemoinformatics tool" +1QZ servalcat 0.4.120 'optimization tool' diff --git a/1/1R0.cif b/1/1R0.cif index c86413333..d194b82b7 100644 --- a/1/1R0.cif +++ b/1/1R0.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,140 +7,201 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1R0 1R0 6-ethyl-5-{3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine NON-POLYMER 54 31 . -# +1R0 1R0 "6-ethyl-5-{3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine" NON-POLYMER 54 31 . + data_comp_1R0 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1R0 CAA C CH3 0 16.244 3.129 19.161 -1R0 CAP C CH2 0 17.181 4.301 19.342 -1R0 C4 C CR6 0 18.518 3.910 19.916 -1R0 N3 N NRD6 0 19.543 3.903 19.046 -1R0 C2 C CR6 0 20.777 3.559 19.492 -1R0 NAC N NH2 0 21.777 3.562 18.609 -1R0 N1 N NRD6 0 21.070 3.215 20.761 -1R0 C6 C CR6 0 20.068 3.211 21.655 -1R0 NAD N NH2 0 20.365 2.867 22.919 -1R0 C5 C CR6 0 18.737 3.564 21.248 -1R0 CAF C CSP 0 17.653 3.566 22.198 -1R0 CAE C CSP 0 16.724 3.662 22.948 -1R0 CAQ C CH2 0 15.497 3.637 23.759 -1R0 CAW C CR6 0 14.312 3.200 22.912 -1R0 CAN C CR16 0 13.605 2.038 23.218 -1R0 CAM C CR16 0 13.912 3.955 21.814 -1R0 CAY C CR6 0 12.830 3.558 21.038 -1R0 OAU O O2 0 12.451 4.316 19.954 -1R0 CAB C CH3 0 11.224 5.034 20.041 -1R0 CAO C CR16 0 12.139 2.395 21.358 -1R0 CAZ C CR6 0 12.519 1.621 22.453 -1R0 CBC C CR6 0 11.774 0.375 22.796 -1R0 CBE C CR66 0 10.450 0.374 23.351 -1R0 CAK C CR16 0 9.721 1.566 23.628 -1R0 CAH C CR16 0 8.468 1.470 24.156 -1R0 NAR N NRD6 0 7.844 0.285 24.445 -1R0 CAL C CR16 0 8.507 -0.828 24.194 -1R0 CBD C CR66 0 9.823 -0.875 23.644 -1R0 CAJ C CR16 0 10.509 -2.085 23.385 -1R0 CAG C CR16 0 11.767 -2.061 22.857 -1R0 CAI C CR16 0 12.391 -0.832 22.566 -1R0 H1 H H 0 15.499 3.394 18.596 -1R0 H2 H H 0 15.907 2.845 20.027 -1R0 H3 H H 0 16.721 2.393 18.742 -1R0 H4 H H 0 16.758 4.959 19.934 -1R0 H5 H H 0 17.319 4.731 18.471 -1R0 H6 H H 0 22.322 2.877 18.565 -1R0 H7 H H 0 21.886 4.250 18.075 -1R0 H8 H H 0 20.967 3.323 23.366 -1R0 H9 H H 0 19.958 2.187 23.294 -1R0 H10 H H 0 15.316 4.530 24.123 -1R0 H11 H H 0 15.600 3.020 24.513 -1R0 H12 H H 0 13.871 1.521 23.962 -1R0 H13 H H 0 14.383 4.745 21.595 -1R0 H14 H H 0 11.243 5.616 20.819 -1R0 H15 H H 0 10.487 4.406 20.124 -1R0 H16 H H 0 11.105 5.568 19.239 -1R0 H17 H H 0 11.403 2.124 20.831 -1R0 H18 H H 0 10.110 2.428 23.445 -1R0 H19 H H 0 7.993 2.264 24.336 -1R0 H20 H H 0 8.079 -1.651 24.393 -1R0 H21 H H 0 10.099 -2.911 23.576 -1R0 H22 H H 0 12.219 -2.872 22.687 -1R0 H23 H H 0 13.262 -0.838 22.201 +1R0 CAA CAA C CH3 0 -5.917 0.484 0.011 +1R0 CAP CAP C CH2 0 -5.514 -0.858 0.584 +1R0 C4 C4 C CR6 0 -4.705 -1.701 -0.363 +1R0 N3 N3 N N20 0 -5.401 -2.573 -1.114 +1R0 C2 C2 C CR6 0 -4.708 -3.347 -1.976 +1R0 NAC NAC N NH2 0 -5.416 -4.221 -2.726 +1R0 N1 N1 N N20 0 -3.378 -3.332 -2.162 +1R0 C6 C6 C CR6 0 -2.663 -2.470 -1.425 +1R0 NAD NAD N NH2 0 -1.334 -2.467 -1.623 +1R0 C5 C5 C CR6 0 -3.319 -1.614 -0.486 +1R0 CAF CAF C CSP 0 -2.560 -0.685 0.307 +1R0 CAE CAE C CSP 0 -1.903 0.086 0.939 +1R0 CAQ CAQ C CH2 0 -1.059 1.032 1.673 +1R0 CAW CAW C CR6 0 0.114 1.477 0.809 +1R0 CAN CAN C CR16 0 1.275 0.721 0.756 +1R0 CAM CAM C CR16 0 0.019 2.624 0.037 +1R0 CAY CAY C CR6 0 1.081 3.031 -0.760 +1R0 OAU OAU O O 0 1.180 4.152 -1.596 +1R0 CAB CAB C CH3 0 0.091 5.067 -1.757 +1R0 CAO CAO C CR16 0 2.241 2.265 -0.797 +1R0 CAZ CAZ C CR6 0 2.384 1.140 0.023 +1R0 CBC CBC C CR6 0 3.616 0.282 -0.055 +1R0 CBE CBE C CR66 0 4.371 -0.162 1.085 +1R0 CAK CAK C CR16 0 4.016 0.111 2.434 +1R0 CAH CAH C CR16 0 4.792 -0.367 3.442 +1R0 NAR NAR N N20 0 5.917 -1.109 3.249 +1R0 CAL CAL C CR16 0 6.256 -1.377 2.008 +1R0 CBD CBD C CR66 0 5.540 -0.936 0.875 +1R0 CAJ CAJ C CR16 0 5.967 -1.251 -0.431 +1R0 CAG CAG C CR16 0 5.263 -0.802 -1.500 +1R0 CAI CAI C CR16 0 4.116 -0.014 -1.307 +1R0 H1 H1 H H 0 -6.424 0.980 0.672 +1R0 H2 H2 H H 0 -6.464 0.348 -0.779 +1R0 H3 H3 H H 0 -5.123 0.986 -0.230 +1R0 H4 H4 H H 0 -5.017 -0.733 1.419 +1R0 H5 H5 H H 0 -6.328 -1.347 0.831 +1R0 H6 H6 H H 0 -5.008 -4.746 -3.301 +1R0 H7 H7 H H 0 -6.289 -4.270 -2.643 +1R0 H8 H8 H H 0 -0.981 -3.013 -2.211 +1R0 H9 H9 H H 0 -0.802 -1.934 -1.180 +1R0 H10 H10 H H 0 -0.724 0.601 2.488 +1R0 H11 H11 H H 0 -1.596 1.811 1.931 +1R0 H12 H12 H H 0 1.338 -0.053 1.290 +1R0 H13 H13 H H 0 -0.779 3.128 0.064 +1R0 H14 H14 H H 0 -0.683 4.592 -2.102 +1R0 H15 H15 H H 0 0.346 5.765 -2.381 +1R0 H16 H16 H H 0 -0.128 5.464 -0.899 +1R0 H17 H17 H H 0 2.968 2.560 -1.325 +1R0 H18 H18 H H 0 3.246 0.624 2.637 +1R0 H19 H19 H H 0 4.543 -0.175 4.332 +1R0 H20 H20 H H 0 7.037 -1.885 1.864 +1R0 H21 H21 H H 0 6.746 -1.761 -0.564 +1R0 H22 H22 H H 0 5.551 -1.011 -2.374 +1R0 H23 H23 H H 0 3.630 0.260 -2.070 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1R0 CAA C(CC[6a]HH)(H)3 +1R0 CAP C(C[6a]C[6a]N[6a])(CH3)(H)2 +1R0 C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH){1|N<2>,2|N<3>} +1R0 N3 N[6a](C[6a]C[6a]C)(C[6a]N[6a]N){1|C<2>,1|C<3>} +1R0 C2 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|C<4>,1|N<3>} +1R0 NAC N(C[6a]N[6a]2)(H)2 +1R0 N1 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +1R0 C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<4>,1|N<2>,1|N<3>} +1R0 NAD N(C[6a]C[6a]N[6a])(H)2 +1R0 C5 C[6a](C[6a]N[6a]C)(C[6a]N[6a]N)(CC){1|C<3>} +1R0 CAF C(C[6a]C[6a]2)(CC) +1R0 CAE C(CC[6a]HH)(CC[6a]) +1R0 CAQ C(C[6a]C[6a]2)(CC)(H)2 +1R0 CAW C[6a](C[6a]C[6a]H)2(CCHH){1|O<2>,2|C<3>} +1R0 CAN C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +1R0 CAM C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +1R0 CAY C[6a](C[6a]C[6a]H)2(OC){1|C<4>,2|C<3>} +1R0 OAU O(C[6a]C[6a]2)(CH3) +1R0 CAB C(OC[6a])(H)3 +1R0 CAO C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(H){2|H<1>,3|C<3>} +1R0 CAZ C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)2{1|C<4>,1|H<1>,1|O<2>,4|C<3>} +1R0 CBC C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(C[6a]C[6a]H){4|H<1>,5|C<3>} +1R0 CBE C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,3|C<3>,4|H<1>} +1R0 CAK C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]H)(H){4|C<3>} +1R0 CAH C[6a](C[6a]C[6a,6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +1R0 NAR N[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H){1|H<1>,2|C<3>} +1R0 CAL C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(H){2|H<1>,3|C<3>} +1R0 CBD C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]H){2|H<1>,3|C<3>} +1R0 CAJ C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +1R0 CAG C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){3|C<3>} +1R0 CAI C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +1R0 H1 H(CCHH) +1R0 H2 H(CCHH) +1R0 H3 H(CCHH) +1R0 H4 H(CC[6a]CH) +1R0 H5 H(CC[6a]CH) +1R0 H6 H(NC[6a]H) +1R0 H7 H(NC[6a]H) +1R0 H8 H(NC[6a]H) +1R0 H9 H(NC[6a]H) +1R0 H10 H(CC[6a]CH) +1R0 H11 H(CC[6a]CH) +1R0 H12 H(C[6a]C[6a]2) +1R0 H13 H(C[6a]C[6a]2) +1R0 H14 H(CHHO) +1R0 H15 H(CHHO) +1R0 H16 H(CHHO) +1R0 H17 H(C[6a]C[6a]2) +1R0 H18 H(C[6a]C[6a,6a]C[6a]) +1R0 H19 H(C[6a]C[6a]N[6a]) +1R0 H20 H(C[6a]C[6a,6a]N[6a]) +1R0 H21 H(C[6a]C[6a,6a]C[6a]) +1R0 H22 H(C[6a]C[6a]2) +1R0 H23 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1R0 C2 NAC SINGLE n 1.334 0.0100 1.334 0.0100 -1R0 N3 C2 SINGLE y 1.350 0.0100 1.350 0.0100 -1R0 C4 N3 DOUBLE y 1.339 0.0100 1.339 0.0100 -1R0 C2 N1 DOUBLE y 1.342 0.0100 1.342 0.0100 -1R0 CAP C4 SINGLE n 1.504 0.0100 1.504 0.0100 -1R0 CAA CAP SINGLE n 1.509 0.0200 1.509 0.0200 -1R0 N1 C6 SINGLE y 1.339 0.0100 1.339 0.0100 -1R0 C4 C5 SINGLE y 1.376 0.0200 1.376 0.0200 -1R0 C6 C5 DOUBLE y 1.433 0.0100 1.433 0.0100 -1R0 C6 NAD SINGLE n 1.343 0.0100 1.343 0.0100 -1R0 C5 CAF SINGLE n 1.439 0.0120 1.439 0.0120 -1R0 CAF CAE TRIPLE n 1.195 0.0100 1.195 0.0100 -1R0 CAE CAQ SINGLE n 1.466 0.0100 1.466 0.0100 -1R0 CAJ CAG DOUBLE y 1.360 0.0100 1.360 0.0100 -1R0 CBD CAJ SINGLE y 1.411 0.0100 1.411 0.0100 -1R0 CAG CAI SINGLE y 1.406 0.0100 1.406 0.0100 -1R0 CAL CBD DOUBLE y 1.419 0.0200 1.419 0.0200 -1R0 NAR CAL SINGLE y 1.307 0.0186 1.307 0.0186 -1R0 CBE CBD SINGLE y 1.423 0.0100 1.423 0.0100 -1R0 CBC CAI DOUBLE y 1.371 0.0102 1.371 0.0102 -1R0 CAH NAR DOUBLE y 1.365 0.0100 1.365 0.0100 -1R0 CBC CBE SINGLE y 1.430 0.0100 1.430 0.0100 -1R0 CBE CAK DOUBLE y 1.419 0.0103 1.419 0.0103 -1R0 CAZ CBC SINGLE n 1.491 0.0100 1.491 0.0100 -1R0 CAK CAH SINGLE y 1.358 0.0100 1.358 0.0100 -1R0 CAO CAZ SINGLE y 1.390 0.0100 1.390 0.0100 -1R0 CAN CAZ DOUBLE y 1.388 0.0100 1.388 0.0100 -1R0 CAY CAO DOUBLE y 1.387 0.0100 1.387 0.0100 -1R0 CAW CAN SINGLE y 1.390 0.0100 1.390 0.0100 -1R0 CAY OAU SINGLE n 1.375 0.0133 1.375 0.0133 -1R0 OAU CAB SINGLE n 1.424 0.0117 1.424 0.0117 -1R0 CAM CAY SINGLE y 1.386 0.0100 1.386 0.0100 -1R0 CAW CAM DOUBLE y 1.386 0.0100 1.386 0.0100 -1R0 CAQ CAW SINGLE n 1.520 0.0100 1.520 0.0100 -1R0 CAA H1 SINGLE n 1.089 0.0100 0.972 0.0140 -1R0 CAA H2 SINGLE n 1.089 0.0100 0.972 0.0140 -1R0 CAA H3 SINGLE n 1.089 0.0100 0.972 0.0140 -1R0 CAP H4 SINGLE n 1.089 0.0100 0.981 0.0150 -1R0 CAP H5 SINGLE n 1.089 0.0100 0.981 0.0150 -1R0 NAC H6 SINGLE n 1.016 0.0100 0.877 0.0200 -1R0 NAC H7 SINGLE n 1.016 0.0100 0.877 0.0200 -1R0 NAD H8 SINGLE n 1.016 0.0100 0.877 0.0200 -1R0 NAD H9 SINGLE n 1.016 0.0100 0.877 0.0200 -1R0 CAQ H10 SINGLE n 1.089 0.0100 0.977 0.0103 -1R0 CAQ H11 SINGLE n 1.089 0.0100 0.977 0.0103 -1R0 CAN H12 SINGLE n 1.082 0.0130 0.944 0.0200 -1R0 CAM H13 SINGLE n 1.082 0.0130 0.945 0.0164 -1R0 CAB H14 SINGLE n 1.089 0.0100 0.971 0.0157 -1R0 CAB H15 SINGLE n 1.089 0.0100 0.971 0.0157 -1R0 CAB H16 SINGLE n 1.089 0.0100 0.971 0.0157 -1R0 CAO H17 SINGLE n 1.082 0.0130 0.946 0.0100 -1R0 CAK H18 SINGLE n 1.082 0.0130 0.965 0.0200 -1R0 CAH H19 SINGLE n 1.082 0.0130 0.942 0.0128 -1R0 CAL H20 SINGLE n 1.082 0.0130 0.948 0.0200 -1R0 CAJ H21 SINGLE n 1.082 0.0130 0.942 0.0169 -1R0 CAG H22 SINGLE n 1.082 0.0130 0.944 0.0158 -1R0 CAI H23 SINGLE n 1.082 0.0130 0.944 0.0147 +1R0 C2 NAC SINGLE n 1.350 0.0100 1.350 0.0100 +1R0 N3 C2 SINGLE y 1.350 0.0100 1.350 0.0100 +1R0 C4 N3 DOUBLE y 1.344 0.0128 1.344 0.0128 +1R0 C2 N1 DOUBLE y 1.343 0.0100 1.343 0.0100 +1R0 CAP C4 SINGLE n 1.501 0.0100 1.501 0.0100 +1R0 CAA CAP SINGLE n 1.512 0.0200 1.512 0.0200 +1R0 N1 C6 SINGLE y 1.340 0.0100 1.340 0.0100 +1R0 C4 C5 SINGLE y 1.392 0.0100 1.392 0.0100 +1R0 C6 C5 DOUBLE y 1.426 0.0115 1.426 0.0115 +1R0 C6 NAD SINGLE n 1.340 0.0100 1.340 0.0100 +1R0 C5 CAF SINGLE n 1.437 0.0100 1.437 0.0100 +1R0 CAF CAE TRIPLE n 1.195 0.0153 1.195 0.0153 +1R0 CAE CAQ SINGLE n 1.466 0.0100 1.466 0.0100 +1R0 CAJ CAG DOUBLE y 1.359 0.0100 1.359 0.0100 +1R0 CBD CAJ SINGLE y 1.411 0.0100 1.411 0.0100 +1R0 CAG CAI SINGLE y 1.406 0.0100 1.406 0.0100 +1R0 CAL CBD DOUBLE y 1.411 0.0100 1.411 0.0100 +1R0 NAR CAL SINGLE y 1.316 0.0154 1.316 0.0154 +1R0 CBE CBD SINGLE y 1.416 0.0100 1.416 0.0100 +1R0 CBC CAI DOUBLE y 1.372 0.0109 1.372 0.0109 +1R0 CAH NAR DOUBLE y 1.363 0.0112 1.363 0.0112 +1R0 CBC CBE SINGLE y 1.427 0.0100 1.427 0.0100 +1R0 CBE CAK DOUBLE y 1.417 0.0100 1.417 0.0100 +1R0 CAZ CBC SINGLE n 1.491 0.0100 1.491 0.0100 +1R0 CAK CAH SINGLE y 1.359 0.0125 1.359 0.0125 +1R0 CAO CAZ SINGLE y 1.393 0.0100 1.393 0.0100 +1R0 CAN CAZ DOUBLE y 1.390 0.0100 1.390 0.0100 +1R0 CAY CAO DOUBLE y 1.389 0.0100 1.389 0.0100 +1R0 CAW CAN SINGLE y 1.388 0.0127 1.388 0.0127 +1R0 CAY OAU SINGLE n 1.377 0.0177 1.377 0.0177 +1R0 OAU CAB SINGLE n 1.424 0.0142 1.424 0.0142 +1R0 CAM CAY SINGLE y 1.384 0.0108 1.384 0.0108 +1R0 CAW CAM DOUBLE y 1.388 0.0100 1.388 0.0100 +1R0 CAQ CAW SINGLE n 1.521 0.0100 1.521 0.0100 +1R0 CAA H1 SINGLE n 1.092 0.0100 0.970 0.0138 +1R0 CAA H2 SINGLE n 1.092 0.0100 0.970 0.0138 +1R0 CAA H3 SINGLE n 1.092 0.0100 0.970 0.0138 +1R0 CAP H4 SINGLE n 1.092 0.0100 0.981 0.0200 +1R0 CAP H5 SINGLE n 1.092 0.0100 0.981 0.0200 +1R0 NAC H6 SINGLE n 1.013 0.0120 0.877 0.0200 +1R0 NAC H7 SINGLE n 1.013 0.0120 0.877 0.0200 +1R0 NAD H8 SINGLE n 1.013 0.0120 0.875 0.0200 +1R0 NAD H9 SINGLE n 1.013 0.0120 0.875 0.0200 +1R0 CAQ H10 SINGLE n 1.092 0.0100 0.981 0.0102 +1R0 CAQ H11 SINGLE n 1.092 0.0100 0.981 0.0102 +1R0 CAN H12 SINGLE n 1.085 0.0150 0.943 0.0173 +1R0 CAM H13 SINGLE n 1.085 0.0150 0.945 0.0144 +1R0 CAB H14 SINGLE n 1.092 0.0100 0.971 0.0159 +1R0 CAB H15 SINGLE n 1.092 0.0100 0.971 0.0159 +1R0 CAB H16 SINGLE n 1.092 0.0100 0.971 0.0159 +1R0 CAO H17 SINGLE n 1.085 0.0150 0.946 0.0105 +1R0 CAK H18 SINGLE n 1.085 0.0150 0.953 0.0200 +1R0 CAH H19 SINGLE n 1.085 0.0150 0.944 0.0172 +1R0 CAL H20 SINGLE n 1.085 0.0150 0.943 0.0200 +1R0 CAJ H21 SINGLE n 1.085 0.0150 0.941 0.0175 +1R0 CAG H22 SINGLE n 1.085 0.0150 0.944 0.0162 +1R0 CAI H23 SINGLE n 1.085 0.0150 0.946 0.0180 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -149,99 +209,100 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1R0 CAP CAA H1 109.510 1.50 -1R0 CAP CAA H2 109.510 1.50 -1R0 CAP CAA H3 109.510 1.50 -1R0 H1 CAA H2 109.417 1.50 -1R0 H1 CAA H3 109.417 1.50 -1R0 H2 CAA H3 109.417 1.50 -1R0 C4 CAP CAA 113.109 2.01 -1R0 C4 CAP H4 108.900 1.50 -1R0 C4 CAP H5 108.900 1.50 -1R0 CAA CAP H4 108.961 1.50 -1R0 CAA CAP H5 108.961 1.50 -1R0 H4 CAP H5 107.833 1.50 -1R0 N3 C4 CAP 115.998 1.50 -1R0 N3 C4 C5 120.348 1.50 -1R0 CAP C4 C5 123.654 3.00 -1R0 C2 N3 C4 117.291 1.50 -1R0 NAC C2 N3 118.051 1.50 -1R0 NAC C2 N1 117.794 1.50 -1R0 N3 C2 N1 124.155 1.50 -1R0 C2 NAC H6 119.826 1.50 -1R0 C2 NAC H7 119.826 1.50 -1R0 H6 NAC H7 120.348 1.96 -1R0 C2 N1 C6 117.338 1.50 -1R0 N1 C6 C5 120.975 1.50 -1R0 N1 C6 NAD 117.395 1.55 -1R0 C5 C6 NAD 121.629 1.50 -1R0 C6 NAD H8 119.860 1.50 -1R0 C6 NAD H9 119.860 1.50 -1R0 H8 NAD H9 120.280 1.85 -1R0 C4 C5 C6 119.892 1.50 -1R0 C4 C5 CAF 120.054 1.50 -1R0 C6 C5 CAF 120.054 1.50 -1R0 C5 CAF CAE 176.822 1.59 -1R0 CAF CAE CAQ 180.000 3.00 -1R0 CAE CAQ CAW 110.391 2.26 -1R0 CAE CAQ H10 110.098 1.50 -1R0 CAE CAQ H11 110.098 1.50 -1R0 CAW CAQ H10 108.985 1.50 -1R0 CAW CAQ H11 108.985 1.50 -1R0 H10 CAQ H11 107.820 1.50 -1R0 CAN CAW CAM 118.797 1.50 -1R0 CAN CAW CAQ 120.602 1.50 -1R0 CAM CAW CAQ 120.602 1.50 -1R0 CAZ CAN CAW 121.670 1.50 -1R0 CAZ CAN H12 119.342 1.50 -1R0 CAW CAN H12 118.988 1.50 -1R0 CAY CAM CAW 120.444 1.50 -1R0 CAY CAM H13 119.913 1.50 -1R0 CAW CAM H13 119.643 1.50 -1R0 CAO CAY OAU 120.220 3.00 -1R0 CAO CAY CAM 119.829 1.50 -1R0 OAU CAY CAM 119.951 3.00 -1R0 CAY OAU CAB 117.529 1.50 -1R0 OAU CAB H14 109.428 1.50 -1R0 OAU CAB H15 109.428 1.50 -1R0 OAU CAB H16 109.428 1.50 -1R0 H14 CAB H15 109.509 1.50 -1R0 H14 CAB H16 109.509 1.50 -1R0 H15 CAB H16 109.509 1.50 -1R0 CAZ CAO CAY 120.687 1.50 -1R0 CAZ CAO H17 119.457 1.50 -1R0 CAY CAO H17 119.857 1.50 -1R0 CBC CAZ CAO 120.573 1.50 -1R0 CBC CAZ CAN 120.853 1.50 -1R0 CAO CAZ CAN 118.574 1.50 -1R0 CAI CBC CBE 119.209 1.50 -1R0 CAI CBC CAZ 118.537 2.00 -1R0 CBE CBC CAZ 122.254 1.50 -1R0 CBD CBE CBC 119.560 1.50 -1R0 CBD CBE CAK 118.726 1.50 -1R0 CBC CBE CAK 121.713 1.50 -1R0 CBE CAK CAH 119.112 1.50 -1R0 CBE CAK H18 119.948 1.50 -1R0 CAH CAK H18 120.940 1.50 -1R0 NAR CAH CAK 123.515 1.50 -1R0 NAR CAH H19 117.615 1.50 -1R0 CAK CAH H19 118.870 1.51 -1R0 CAL NAR CAH 116.463 1.50 -1R0 CBD CAL NAR 124.423 1.50 -1R0 CBD CAL H20 117.901 1.50 -1R0 NAR CAL H20 117.676 1.50 -1R0 CAJ CBD CAL 122.922 1.50 -1R0 CAJ CBD CBE 119.317 1.50 -1R0 CAL CBD CBE 117.761 1.50 -1R0 CAG CAJ CBD 119.803 1.50 -1R0 CAG CAJ H21 119.864 1.50 -1R0 CBD CAJ H21 120.333 1.50 -1R0 CAJ CAG CAI 119.911 1.50 -1R0 CAJ CAG H22 119.939 1.50 -1R0 CAI CAG H22 120.150 1.50 -1R0 CAG CAI CBC 122.200 1.50 -1R0 CAG CAI H23 118.948 1.50 -1R0 CBC CAI H23 118.852 1.50 +1R0 CAP CAA H1 109.516 1.50 +1R0 CAP CAA H2 109.516 1.50 +1R0 CAP CAA H3 109.516 1.50 +1R0 H1 CAA H2 109.418 1.57 +1R0 H1 CAA H3 109.418 1.57 +1R0 H2 CAA H3 109.418 1.57 +1R0 C4 CAP CAA 112.756 3.00 +1R0 C4 CAP H4 108.956 1.50 +1R0 C4 CAP H5 108.956 1.50 +1R0 CAA CAP H4 109.226 3.00 +1R0 CAA CAP H5 109.226 3.00 +1R0 H4 CAP H5 106.738 3.00 +1R0 N3 C4 CAP 116.852 2.16 +1R0 N3 C4 C5 120.490 1.50 +1R0 CAP C4 C5 122.658 1.50 +1R0 C2 N3 C4 116.811 1.50 +1R0 NAC C2 N3 117.248 1.50 +1R0 NAC C2 N1 116.812 1.50 +1R0 N3 C2 N1 125.941 1.50 +1R0 C2 NAC H6 119.879 3.00 +1R0 C2 NAC H7 119.879 3.00 +1R0 H6 NAC H7 120.242 3.00 +1R0 C2 N1 C6 116.740 1.50 +1R0 N1 C6 C5 120.470 1.50 +1R0 N1 C6 NAD 117.095 1.50 +1R0 C5 C6 NAD 122.435 1.50 +1R0 C6 NAD H8 119.897 3.00 +1R0 C6 NAD H9 119.897 3.00 +1R0 H8 NAD H9 120.206 3.00 +1R0 C4 C5 C6 119.549 2.35 +1R0 C4 C5 CAF 120.153 2.34 +1R0 C6 C5 CAF 120.298 1.50 +1R0 C5 CAF CAE 180.000 3.00 +1R0 CAF CAE CAQ 180.000 3.00 +1R0 CAE CAQ CAW 111.099 3.00 +1R0 CAE CAQ H10 108.778 1.50 +1R0 CAE CAQ H11 108.778 1.50 +1R0 CAW CAQ H10 109.027 1.50 +1R0 CAW CAQ H11 109.027 1.50 +1R0 H10 CAQ H11 108.071 1.50 +1R0 CAN CAW CAM 119.242 1.50 +1R0 CAN CAW CAQ 120.576 2.39 +1R0 CAM CAW CAQ 120.182 1.50 +1R0 CAZ CAN CAW 120.724 1.50 +1R0 CAZ CAN H12 119.850 1.52 +1R0 CAW CAN H12 119.425 1.50 +1R0 CAY CAM CAW 120.999 1.50 +1R0 CAY CAM H13 119.584 1.50 +1R0 CAW CAM H13 119.416 1.50 +1R0 CAO CAY OAU 119.610 3.00 +1R0 CAO CAY CAM 120.437 1.50 +1R0 OAU CAY CAM 119.952 3.00 +1R0 CAY OAU CAB 117.513 1.50 +1R0 OAU CAB H14 109.437 1.50 +1R0 OAU CAB H15 109.437 1.50 +1R0 OAU CAB H16 109.437 1.50 +1R0 H14 CAB H15 109.501 1.55 +1R0 H14 CAB H16 109.501 1.55 +1R0 H15 CAB H16 109.501 1.55 +1R0 CAZ CAO CAY 119.576 1.50 +1R0 CAZ CAO H17 120.296 1.50 +1R0 CAY CAO H17 120.128 1.50 +1R0 CBC CAZ CAO 120.021 1.50 +1R0 CBC CAZ CAN 120.959 1.50 +1R0 CAO CAZ CAN 119.021 1.50 +1R0 CAI CBC CBE 119.147 1.50 +1R0 CAI CBC CAZ 118.453 3.00 +1R0 CBE CBC CAZ 122.400 1.50 +1R0 CBD CBE CBC 119.404 1.50 +1R0 CBD CBE CAK 118.827 1.50 +1R0 CBC CBE CAK 121.769 1.50 +1R0 CBE CAK CAH 119.071 3.00 +1R0 CBE CAK H18 119.930 1.50 +1R0 CAH CAK H18 120.999 2.05 +1R0 NAR CAH CAK 123.807 1.50 +1R0 NAR CAH H19 117.606 1.50 +1R0 CAK CAH H19 118.587 1.74 +1R0 CAL NAR CAH 117.295 3.00 +1R0 CBD CAL NAR 123.544 3.00 +1R0 CBD CAL H20 118.203 3.00 +1R0 NAR CAL H20 118.253 3.00 +1R0 CAJ CBD CAL 122.768 3.00 +1R0 CAJ CBD CBE 119.776 1.50 +1R0 CAL CBD CBE 117.456 1.50 +1R0 CAG CAJ CBD 119.879 1.50 +1R0 CAG CAJ H21 119.900 1.50 +1R0 CBD CAJ H21 120.221 1.50 +1R0 CAJ CAG CAI 119.850 1.50 +1R0 CAJ CAG H22 119.974 1.50 +1R0 CAI CAG H22 120.176 1.50 +1R0 CAG CAI CBC 121.952 1.50 +1R0 CAG CAI H23 119.082 1.50 +1R0 CBC CAI H23 118.958 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -252,111 +313,147 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1R0 sp3_sp3_1 H1 CAA CAP C4 180.000 10.0 3 -1R0 other_tor_3 CAQ CAE CAF C5 180.000 10.0 1 -1R0 sp3_sp3_10 CAF CAE CAQ CAW 180.000 10.0 3 -1R0 sp2_sp3_8 CAN CAW CAQ CAE -90.000 10.0 6 -1R0 const_46 CAZ CAN CAW CAQ 180.000 10.0 2 -1R0 const_78 CAY CAM CAW CAQ 180.000 10.0 2 -1R0 const_50 CAW CAN CAZ CBC 180.000 10.0 2 -1R0 const_62 CAW CAM CAY OAU 180.000 10.0 2 -1R0 sp2_sp2_13 CAO CAY OAU CAB 180.000 5.0 2 -1R0 const_58 CAZ CAO CAY OAU 180.000 10.0 2 -1R0 sp3_sp3_14 H14 CAB OAU CAY -60.000 10.0 3 -1R0 const_54 CAY CAO CAZ CBC 180.000 10.0 2 -1R0 sp2_sp3_2 N3 C4 CAP CAA -90.000 10.0 6 -1R0 sp2_sp2_9 CAO CAZ CBC CAI 180.000 5.0 2 -1R0 const_69 CAI CBC CBE CBD 0.000 10.0 2 -1R0 const_13 CAG CAI CBC CBE 0.000 10.0 2 -1R0 const_73 CAH CAK CBE CBD 0.000 10.0 2 -1R0 const_29 CAJ CBD CBE CBC 0.000 10.0 2 -1R0 const_41 NAR CAH CAK CBE 0.000 10.0 2 -1R0 const_39 CAK CAH NAR CAL 0.000 10.0 2 -1R0 const_37 CBD CAL NAR CAH 0.000 10.0 2 -1R0 const_34 NAR CAL CBD CAJ 180.000 10.0 2 -1R0 const_26 CAG CAJ CBD CAL 180.000 10.0 2 -1R0 const_21 CAI CAG CAJ CBD 0.000 10.0 2 -1R0 const_17 CAJ CAG CAI CBC 0.000 10.0 2 -1R0 const_sp2_sp2_2 CAP C4 N3 C2 180.000 5.0 2 -1R0 const_68 CAP C4 C5 CAF 0.000 10.0 2 -1R0 const_sp2_sp2_4 NAC C2 N3 C4 180.000 5.0 2 -1R0 sp2_sp2_1 N3 C2 NAC H6 180.000 5.0 2 -1R0 const_sp2_sp2_6 NAC C2 N1 C6 180.000 5.0 2 -1R0 const_sp2_sp2_8 NAD C6 N1 C2 180.000 5.0 2 -1R0 sp2_sp2_7 N1 C6 NAD H8 0.000 5.0 2 -1R0 const_12 CAF C5 C6 NAD 0.000 10.0 2 -1R0 other_tor_1 CAE CAF C5 C4 90.000 10.0 1 +1R0 sp3_sp3_1 H1 CAA CAP C4 180.000 10.0 3 +1R0 sp2_sp3_1 CAN CAW CAQ CAE -90.000 20.0 6 +1R0 const_0 CAZ CAN CAW CAQ 180.000 0.0 1 +1R0 const_1 CAY CAM CAW CAQ 180.000 0.0 1 +1R0 const_2 CAW CAN CAZ CBC 180.000 0.0 1 +1R0 const_3 CAW CAM CAY OAU 180.000 0.0 1 +1R0 sp2_sp2_1 CAO CAY OAU CAB 180.000 5.0 2 +1R0 const_4 CAZ CAO CAY OAU 180.000 0.0 1 +1R0 sp2_sp3_2 H14 CAB OAU CAY -60.000 20.0 3 +1R0 const_5 CAY CAO CAZ CBC 180.000 0.0 1 +1R0 sp2_sp3_3 N3 C4 CAP CAA -90.000 20.0 6 +1R0 sp2_sp2_2 CAO CAZ CBC CAI 180.000 5.0 2 +1R0 const_6 CAI CBC CBE CBD 0.000 0.0 1 +1R0 const_7 CAG CAI CBC CBE 0.000 0.0 1 +1R0 const_8 CAH CAK CBE CBD 0.000 0.0 1 +1R0 const_9 CAJ CBD CBE CBC 0.000 0.0 1 +1R0 const_10 NAR CAH CAK CBE 0.000 0.0 1 +1R0 const_11 CAK CAH NAR CAL 0.000 0.0 1 +1R0 const_12 CBD CAL NAR CAH 0.000 0.0 1 +1R0 const_13 NAR CAL CBD CAJ 180.000 0.0 1 +1R0 const_14 CAG CAJ CBD CAL 180.000 0.0 1 +1R0 const_15 CAI CAG CAJ CBD 0.000 0.0 1 +1R0 const_16 CAJ CAG CAI CBC 0.000 0.0 1 +1R0 const_17 CAP C4 N3 C2 180.000 0.0 1 +1R0 const_18 CAP C4 C5 CAF 0.000 0.0 1 +1R0 const_19 NAC C2 N3 C4 180.000 0.0 1 +1R0 sp2_sp2_3 N3 C2 NAC H6 180.000 5.0 2 +1R0 const_20 NAC C2 N1 C6 180.000 0.0 1 +1R0 const_21 NAD C6 N1 C2 180.000 0.0 1 +1R0 sp2_sp2_4 N1 C6 NAD H8 0.000 5.0 2 +1R0 const_22 CAF C5 C6 NAD 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1R0 plan-1 CAG 0.020 -1R0 plan-1 CAH 0.020 -1R0 plan-1 CAI 0.020 -1R0 plan-1 CAJ 0.020 -1R0 plan-1 CAK 0.020 -1R0 plan-1 CAL 0.020 -1R0 plan-1 CAZ 0.020 -1R0 plan-1 CBC 0.020 -1R0 plan-1 CBD 0.020 -1R0 plan-1 CBE 0.020 -1R0 plan-1 H18 0.020 -1R0 plan-1 H19 0.020 -1R0 plan-1 H20 0.020 -1R0 plan-1 H21 0.020 -1R0 plan-1 H22 0.020 -1R0 plan-1 H23 0.020 -1R0 plan-1 NAR 0.020 -1R0 plan-2 CAM 0.020 -1R0 plan-2 CAN 0.020 -1R0 plan-2 CAO 0.020 -1R0 plan-2 CAQ 0.020 -1R0 plan-2 CAW 0.020 -1R0 plan-2 CAY 0.020 -1R0 plan-2 CAZ 0.020 -1R0 plan-2 CBC 0.020 -1R0 plan-2 H12 0.020 -1R0 plan-2 H13 0.020 -1R0 plan-2 H17 0.020 -1R0 plan-2 OAU 0.020 -1R0 plan-3 C2 0.020 -1R0 plan-3 C4 0.020 -1R0 plan-3 C5 0.020 -1R0 plan-3 C6 0.020 -1R0 plan-3 CAF 0.020 -1R0 plan-3 CAP 0.020 -1R0 plan-3 N1 0.020 -1R0 plan-3 N3 0.020 -1R0 plan-3 NAC 0.020 -1R0 plan-3 NAD 0.020 -1R0 plan-4 C2 0.020 -1R0 plan-4 H6 0.020 -1R0 plan-4 H7 0.020 -1R0 plan-4 NAC 0.020 -1R0 plan-5 C6 0.020 -1R0 plan-5 H8 0.020 -1R0 plan-5 H9 0.020 -1R0 plan-5 NAD 0.020 +1R0 plan-1 CAM 0.020 +1R0 plan-1 CAN 0.020 +1R0 plan-1 CAO 0.020 +1R0 plan-1 CAQ 0.020 +1R0 plan-1 CAW 0.020 +1R0 plan-1 CAY 0.020 +1R0 plan-1 CAZ 0.020 +1R0 plan-1 CBC 0.020 +1R0 plan-1 H12 0.020 +1R0 plan-1 H13 0.020 +1R0 plan-1 H17 0.020 +1R0 plan-1 OAU 0.020 +1R0 plan-2 CAG 0.020 +1R0 plan-2 CAI 0.020 +1R0 plan-2 CAJ 0.020 +1R0 plan-2 CAK 0.020 +1R0 plan-2 CAL 0.020 +1R0 plan-2 CAZ 0.020 +1R0 plan-2 CBC 0.020 +1R0 plan-2 CBD 0.020 +1R0 plan-2 CBE 0.020 +1R0 plan-2 H21 0.020 +1R0 plan-2 H22 0.020 +1R0 plan-2 H23 0.020 +1R0 plan-3 CAH 0.020 +1R0 plan-3 CAJ 0.020 +1R0 plan-3 CAK 0.020 +1R0 plan-3 CAL 0.020 +1R0 plan-3 CBC 0.020 +1R0 plan-3 CBD 0.020 +1R0 plan-3 CBE 0.020 +1R0 plan-3 H18 0.020 +1R0 plan-3 H19 0.020 +1R0 plan-3 H20 0.020 +1R0 plan-3 NAR 0.020 +1R0 plan-4 C2 0.020 +1R0 plan-4 C4 0.020 +1R0 plan-4 C5 0.020 +1R0 plan-4 C6 0.020 +1R0 plan-4 CAF 0.020 +1R0 plan-4 CAP 0.020 +1R0 plan-4 N1 0.020 +1R0 plan-4 N3 0.020 +1R0 plan-4 NAC 0.020 +1R0 plan-4 NAD 0.020 +1R0 plan-5 C2 0.020 +1R0 plan-5 H6 0.020 +1R0 plan-5 H7 0.020 +1R0 plan-5 NAC 0.020 +1R0 plan-6 C6 0.020 +1R0 plan-6 H8 0.020 +1R0 plan-6 H9 0.020 +1R0 plan-6 NAD 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1R0 ring-1 CAW YES +1R0 ring-1 CAN YES +1R0 ring-1 CAM YES +1R0 ring-1 CAY YES +1R0 ring-1 CAO YES +1R0 ring-1 CAZ YES +1R0 ring-2 CBC YES +1R0 ring-2 CBE YES +1R0 ring-2 CBD YES +1R0 ring-2 CAJ YES +1R0 ring-2 CAG YES +1R0 ring-2 CAI YES +1R0 ring-3 CBE YES +1R0 ring-3 CAK YES +1R0 ring-3 CAH YES +1R0 ring-3 NAR YES +1R0 ring-3 CAL YES +1R0 ring-3 CBD YES +1R0 ring-4 C4 YES +1R0 ring-4 N3 YES +1R0 ring-4 C2 YES +1R0 ring-4 N1 YES +1R0 ring-4 C6 YES +1R0 ring-4 C5 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1R0 SMILES ACDLabs 12.01 n4c(c(C#CCc3cc(c2c1ccncc1ccc2)cc(OC)c3)c(nc4N)N)CC -1R0 InChI InChI 1.03 InChI=1S/C25H23N5O/c1-3-23-22(24(26)30-25(27)29-23)9-4-6-16-12-18(14-19(13-16)31-2)20-8-5-7-17-15-28-11-10-21(17)20/h5,7-8,10-15H,3,6H2,1-2H3,(H4,26,27,29,30) -1R0 InChIKey InChI 1.03 IZQBFFXMDOOSIE-UHFFFAOYSA-N -1R0 SMILES_CANONICAL CACTVS 3.370 CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3cccc4cnccc34 -1R0 SMILES CACTVS 3.370 CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3cccc4cnccc34 -1R0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3cccc4c3ccnc4 -1R0 SMILES "OpenEye OEToolkits" 1.7.6 CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3cccc4c3ccnc4 +1R0 SMILES ACDLabs 12.01 "n4c(c(C#CCc3cc(c2c1ccncc1ccc2)cc(OC)c3)c(nc4N)N)CC" +1R0 InChI InChI 1.03 "InChI=1S/C25H23N5O/c1-3-23-22(24(26)30-25(27)29-23)9-4-6-16-12-18(14-19(13-16)31-2)20-8-5-7-17-15-28-11-10-21(17)20/h5,7-8,10-15H,3,6H2,1-2H3,(H4,26,27,29,30)" +1R0 InChIKey InChI 1.03 IZQBFFXMDOOSIE-UHFFFAOYSA-N +1R0 SMILES_CANONICAL CACTVS 3.370 "CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3cccc4cnccc34" +1R0 SMILES CACTVS 3.370 "CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3cccc4cnccc34" +1R0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3cccc4c3ccnc4" +1R0 SMILES "OpenEye OEToolkits" 1.7.6 "CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3cccc4c3ccnc4" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1R0 acedrg 243 "dictionary generator" -1R0 acedrg_database 11 "data source" -1R0 rdkit 2017.03.2 "Chemoinformatics tool" -1R0 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1R0 acedrg 326 "dictionary generator" +1R0 acedrg_database 12 "data source" +1R0 rdkit 2023.03.3 "Chemoinformatics tool" +1R0 servalcat 0.4.120 'optimization tool' diff --git a/1/1RE.cif b/1/1RE.cif index c0cbe0d58..5aa6a7ceb 100644 --- a/1/1RE.cif +++ b/1/1RE.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,155 +7,224 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1RE 1RE 4-({4-methoxy-6-[2-(morpholin-4-yl)ethoxy]-1,3,5-triazin-2-yl}amino)-2-(3-methylbutoxy)benzonitrile NON-POLYMER 62 32 . -# +1RE 1RE "4-({4-methoxy-6-[2-(morpholin-4-yl)ethoxy]-1,3,5-triazin-2-yl}amino)-2-(3-methylbutoxy)benzonitrile" NON-POLYMER 62 32 . + data_comp_1RE -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1RE CAC C CH3 0 27.856 -26.861 145.440 -1RE CAY C CH1 0 28.482 -25.616 146.067 -1RE CAB C CH3 0 27.643 -24.381 145.763 -1RE CAF C CH2 0 29.922 -25.411 145.620 -1RE CAJ C CH2 0 30.900 -26.441 146.147 -1RE OAW O O2 0 30.844 -27.644 145.364 -1RE CBA C CR6 0 32.622 -26.938 142.175 -1RE CAH C CR16 0 32.362 -28.135 141.514 -1RE CAG C CR16 0 31.623 -29.126 142.127 -1RE CAZ C CR6 0 31.123 -28.942 143.417 -1RE CBE C CR6 0 31.378 -27.733 144.098 -1RE CAI C CR16 0 32.124 -26.741 143.463 -1RE CAE C CSP 0 30.354 -29.984 144.044 -1RE NAD N NSP 0 29.716 -30.786 144.562 -1RE NAT N NH1 0 33.383 -25.944 141.513 -1RE NAR N NRD6 0 34.745 -24.090 141.205 -1RE CBB C CR6 0 34.358 -25.122 141.983 -1RE NAQ N NRD6 0 34.893 -25.381 143.192 -1RE CBC C CR6 0 35.835 -24.528 143.593 -1RE NAS N NRD6 0 36.304 -23.476 142.910 -1RE CBD C CR6 0 35.709 -23.324 141.719 -1RE OAU O O2 0 36.428 -24.703 144.787 -1RE CAA C CH3 0 35.813 -25.537 145.772 -1RE OAX O O2 0 36.185 -22.260 141.052 -1RE CAM C CH2 0 35.836 -22.068 139.678 -1RE CAP C CH2 0 36.642 -20.904 139.165 -1RE NBF N NT 0 36.427 -20.607 137.732 -1RE CAO C CH2 0 35.184 -19.855 137.517 -1RE CAL C CH2 0 34.988 -19.580 136.047 -1RE OAV O O2 0 36.085 -18.861 135.497 -1RE CAK C CH2 0 37.304 -19.565 135.702 -1RE CAN C CH2 0 37.551 -19.850 137.162 -1RE H1 H H 0 28.306 -27.072 144.604 -1RE H2 H H 0 26.912 -26.705 145.266 -1RE H3 H H 0 27.949 -27.611 146.053 -1RE H4 H H 0 28.487 -25.742 147.048 -1RE H5 H H 0 26.743 -24.504 146.111 -1RE H6 H H 0 27.602 -24.245 144.800 -1RE H7 H H 0 28.047 -23.602 146.182 -1RE H8 H H 0 30.212 -24.529 145.922 -1RE H9 H H 0 29.945 -25.409 144.645 -1RE H10 H H 0 30.676 -26.650 147.077 -1RE H11 H H 0 31.806 -26.072 146.135 -1RE H12 H H 0 32.695 -28.268 140.644 -1RE H13 H H 0 31.455 -29.932 141.672 -1RE H14 H H 0 32.299 -25.932 143.907 -1RE H15 H H 0 33.200 -25.843 140.662 -1RE H16 H H 0 35.852 -26.464 145.484 -1RE H17 H H 0 34.886 -25.272 145.896 -1RE H18 H H 0 36.289 -25.443 146.613 -1RE H19 H H 0 34.883 -21.879 139.599 -1RE H20 H H 0 36.040 -22.870 139.162 -1RE H21 H H 0 37.588 -21.100 139.313 -1RE H22 H H 0 36.420 -20.113 139.694 -1RE H24 H H 0 34.420 -20.371 137.858 -1RE H25 H H 0 35.223 -19.004 138.007 -1RE H26 H H 0 34.169 -19.060 135.923 -1RE H27 H H 0 34.886 -20.428 135.571 -1RE H28 H H 0 38.045 -19.032 135.348 -1RE H29 H H 0 37.275 -20.409 135.208 -1RE H30 H H 0 38.381 -20.368 137.258 -1RE H31 H H 0 37.657 -19.003 137.650 +1RE CAC CAC C CH3 0 27.584 -26.354 145.298 +1RE CAY CAY C CH1 0 28.449 -25.723 146.410 +1RE CAB CAB C CH3 0 27.781 -24.453 146.974 +1RE CAF CAF C CH2 0 29.931 -25.480 145.982 +1RE CAJ CAJ C CH2 0 30.904 -26.611 146.249 +1RE OAW OAW O O 0 30.729 -27.656 145.263 +1RE CBA CBA C CR6 0 32.753 -27.099 142.188 +1RE CAH CAH C CR16 0 32.353 -28.226 141.473 +1RE CAG CAG C CR16 0 31.488 -29.139 142.033 +1RE CAZ CAZ C CR6 0 30.956 -28.915 143.307 +1RE CBE CBE C CR6 0 31.319 -27.768 144.020 +1RE CAI CAI C CR16 0 32.196 -26.866 143.443 +1RE CAE CAE C CSP 0 30.045 -29.851 143.895 +1RE NAD NAD N NSP 0 29.319 -30.599 144.365 +1RE NAT NAT N NH1 0 33.627 -26.185 141.563 +1RE NAR NAR N N20 0 34.915 -24.286 141.171 +1RE CBB CBB C CR6 0 34.474 -25.221 142.030 +1RE NAQ NAQ N N20 0 34.911 -25.312 143.297 +1RE CBC CBC C CR6 0 35.754 -24.361 143.686 +1RE NAS NAS N N20 0 36.228 -23.366 142.935 +1RE CBD CBD C CR6 0 35.759 -23.394 141.687 +1RE OAU OAU O O 0 36.238 -24.321 144.939 +1RE CAA CAA C CH3 0 35.849 -25.316 145.921 +1RE OAX OAX O O 0 36.259 -22.374 140.977 +1RE CAM CAM C CH2 0 35.859 -22.159 139.600 +1RE CAP CAP C CH2 0 36.472 -20.847 139.165 +1RE NBF NBF N N30 0 36.308 -20.527 137.719 +1RE CAO CAO C CH2 0 35.102 -19.701 137.428 +1RE CAL CAL C CH2 0 34.957 -19.473 135.942 +1RE OAV OAV O O2 0 36.141 -18.910 135.365 +1RE CAK CAK C CH2 0 37.319 -19.681 135.633 +1RE CAN CAN C CH2 0 37.522 -19.915 137.112 +1RE H1 H1 H H 0 28.008 -27.170 144.980 +1RE H2 H2 H H 0 27.495 -25.730 144.558 +1RE H3 H3 H H 0 26.702 -26.569 145.649 +1RE H4 H4 H H 0 28.473 -26.378 147.155 +1RE H5 H5 H H 0 26.877 -24.659 147.268 +1RE H6 H6 H H 0 27.747 -23.766 146.285 +1RE H7 H7 H H 0 28.296 -24.124 147.730 +1RE H8 H8 H H 0 29.951 -25.278 145.019 +1RE H9 H9 H H 0 30.265 -24.682 146.449 +1RE H10 H10 H H 0 31.825 -26.270 146.217 +1RE H11 H11 H H 0 30.754 -26.980 147.149 +1RE H12 H12 H H 0 32.718 -28.389 140.620 +1RE H13 H13 H H 0 31.244 -29.912 141.553 +1RE H14 H14 H H 0 32.442 -26.097 143.917 +1RE H15 H15 H H 0 33.631 -26.228 140.684 +1RE H16 H16 H H 0 34.886 -25.287 146.051 +1RE H17 H17 H H 0 36.294 -25.122 146.762 +1RE H18 H18 H H 0 36.109 -26.199 145.613 +1RE H19 H19 H H 0 36.183 -22.884 139.040 +1RE H20 H20 H H 0 34.890 -22.112 139.534 +1RE H21 H21 H H 0 36.073 -20.129 139.704 +1RE H22 H22 H H 0 37.428 -20.880 139.385 +1RE H24 H24 H H 0 34.299 -20.158 137.763 +1RE H25 H25 H H 0 35.170 -18.834 137.887 +1RE H26 H26 H H 0 34.749 -20.326 135.500 +1RE H27 H27 H H 0 34.206 -18.861 135.784 +1RE H28 H28 H H 0 38.098 -19.204 135.276 +1RE H29 H29 H H 0 37.257 -20.547 135.172 +1RE H30 H30 H H 0 37.724 -19.060 137.554 +1RE H31 H31 H H 0 38.292 -20.511 137.238 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1RE CAC C(CCCH)(H)3 +1RE CAY C(CCHH)(CH3)2(H) +1RE CAB C(CCCH)(H)3 +1RE CAF C(CCCH)(CHHO)(H)2 +1RE CAJ C(OC[6a])(CCHH)(H)2 +1RE OAW O(C[6a]C[6a]2)(CCHH) +1RE CBA C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,1|H<1>,1|O<2>} +1RE CAH C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +1RE CAG C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|N<3>,1|O<2>} +1RE CAZ C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN){1|C<3>,2|H<1>} +1RE CBE C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,1|H<1>,1|N<3>} +1RE CAI C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +1RE CAE C(C[6a]C[6a]2)(N) +1RE NAD N(CC[6a]) +1RE NAT N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +1RE NAR N[6a](C[6a]N[6a]N)(C[6a]N[6a]O){1|C<3>} +1RE CBB C[6a](N[6a]C[6a])2(NC[6a]H){1|N<2>,2|O<2>} +1RE NAQ N[6a](C[6a]N[6a]N)(C[6a]N[6a]O){1|C<3>} +1RE CBC C[6a](N[6a]C[6a])2(OC){1|N<2>,1|N<3>,1|O<2>} +1RE NAS N[6a](C[6a]N[6a]O)2{1|C<3>} +1RE CBD C[6a](N[6a]C[6a])2(OC){1|N<2>,1|N<3>,1|O<2>} +1RE OAU O(C[6a]N[6a]2)(CH3) +1RE CAA C(OC[6a])(H)3 +1RE OAX O(C[6a]N[6a]2)(CCHH) +1RE CAM C(CN[6]HH)(OC[6a])(H)2 +1RE CAP C(N[6]C[6]2)(CHHO)(H)2 +1RE NBF N[6](C[6]C[6]HH)2(CCHH){1|O<2>,4|H<1>} +1RE CAO C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +1RE CAL C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +1RE OAV O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +1RE CAK C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +1RE CAN C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +1RE H1 H(CCHH) +1RE H2 H(CCHH) +1RE H3 H(CCHH) +1RE H4 H(CC3) +1RE H5 H(CCHH) +1RE H6 H(CCHH) +1RE H7 H(CCHH) +1RE H8 H(CCCH) +1RE H9 H(CCCH) +1RE H10 H(CCHO) +1RE H11 H(CCHO) +1RE H12 H(C[6a]C[6a]2) +1RE H13 H(C[6a]C[6a]2) +1RE H14 H(C[6a]C[6a]2) +1RE H15 H(NC[6a]2) +1RE H16 H(CHHO) +1RE H17 H(CHHO) +1RE H18 H(CHHO) +1RE H19 H(CCHO) +1RE H20 H(CCHO) +1RE H21 H(CN[6]CH) +1RE H22 H(CN[6]CH) +1RE H24 H(C[6]C[6]N[6]H) +1RE H25 H(C[6]C[6]N[6]H) +1RE H26 H(C[6]C[6]O[6]H) +1RE H27 H(C[6]C[6]O[6]H) +1RE H28 H(C[6]C[6]O[6]H) +1RE H29 H(C[6]C[6]O[6]H) +1RE H30 H(C[6]C[6]N[6]H) +1RE H31 H(C[6]C[6]N[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1RE CAL OAV SINGLE n 1.420 0.0100 1.420 0.0100 -1RE CAO CAL SINGLE n 1.506 0.0100 1.506 0.0100 -1RE OAV CAK SINGLE n 1.420 0.0100 1.420 0.0100 -1RE CAK CAN SINGLE n 1.506 0.0100 1.506 0.0100 -1RE NBF CAO SINGLE n 1.464 0.0116 1.464 0.0116 -1RE NBF CAN SINGLE n 1.464 0.0116 1.464 0.0116 -1RE CAP NBF SINGLE n 1.470 0.0153 1.470 0.0153 -1RE CAM CAP SINGLE n 1.505 0.0100 1.505 0.0100 -1RE OAX CAM SINGLE n 1.427 0.0111 1.427 0.0111 -1RE CBD OAX SINGLE n 1.337 0.0104 1.337 0.0104 -1RE NAR CBD DOUBLE y 1.328 0.0100 1.328 0.0100 -1RE NAR CBB SINGLE y 1.343 0.0100 1.343 0.0100 -1RE CAH CAG DOUBLE y 1.377 0.0100 1.377 0.0100 -1RE CBA CAH SINGLE y 1.389 0.0100 1.389 0.0100 -1RE NAT CBB SINGLE n 1.352 0.0129 1.352 0.0129 -1RE CBA NAT SINGLE n 1.413 0.0102 1.413 0.0102 -1RE NAS CBD SINGLE y 1.335 0.0100 1.335 0.0100 -1RE CBB NAQ DOUBLE y 1.343 0.0100 1.343 0.0100 -1RE CAG CAZ SINGLE y 1.392 0.0100 1.392 0.0100 -1RE CBA CAI DOUBLE y 1.390 0.0100 1.390 0.0100 -1RE CBC NAS DOUBLE y 1.335 0.0100 1.335 0.0100 -1RE NAQ CBC SINGLE y 1.328 0.0100 1.328 0.0100 -1RE CAZ CAE SINGLE n 1.438 0.0100 1.438 0.0100 -1RE CAZ CBE DOUBLE y 1.405 0.0100 1.405 0.0100 -1RE CBE CAI SINGLE y 1.386 0.0100 1.386 0.0100 -1RE CBC OAU SINGLE n 1.339 0.0100 1.339 0.0100 -1RE CAE NAD TRIPLE n 1.149 0.0200 1.149 0.0200 -1RE OAW CBE SINGLE n 1.369 0.0100 1.369 0.0100 -1RE OAU CAA SINGLE n 1.425 0.0118 1.425 0.0118 -1RE CAJ OAW SINGLE n 1.432 0.0101 1.432 0.0101 -1RE CAY CAB SINGLE n 1.521 0.0151 1.521 0.0151 -1RE CAF CAJ SINGLE n 1.512 0.0100 1.512 0.0100 -1RE CAY CAF SINGLE n 1.512 0.0200 1.512 0.0200 -1RE CAC CAY SINGLE n 1.521 0.0151 1.521 0.0151 -1RE CAC H1 SINGLE n 1.089 0.0100 0.973 0.0146 -1RE CAC H2 SINGLE n 1.089 0.0100 0.973 0.0146 -1RE CAC H3 SINGLE n 1.089 0.0100 0.973 0.0146 -1RE CAY H4 SINGLE n 1.089 0.0100 0.989 0.0162 -1RE CAB H5 SINGLE n 1.089 0.0100 0.973 0.0146 -1RE CAB H6 SINGLE n 1.089 0.0100 0.973 0.0146 -1RE CAB H7 SINGLE n 1.089 0.0100 0.973 0.0146 -1RE CAF H8 SINGLE n 1.089 0.0100 0.976 0.0116 -1RE CAF H9 SINGLE n 1.089 0.0100 0.976 0.0116 -1RE CAJ H10 SINGLE n 1.089 0.0100 0.979 0.0131 -1RE CAJ H11 SINGLE n 1.089 0.0100 0.979 0.0131 -1RE CAH H12 SINGLE n 1.082 0.0130 0.941 0.0138 -1RE CAG H13 SINGLE n 1.082 0.0130 0.941 0.0168 -1RE CAI H14 SINGLE n 1.082 0.0130 0.942 0.0200 -1RE NAT H15 SINGLE n 1.016 0.0100 0.874 0.0200 -1RE CAA H16 SINGLE n 1.089 0.0100 0.971 0.0157 -1RE CAA H17 SINGLE n 1.089 0.0100 0.971 0.0157 -1RE CAA H18 SINGLE n 1.089 0.0100 0.971 0.0157 -1RE CAM H19 SINGLE n 1.089 0.0100 0.975 0.0100 -1RE CAM H20 SINGLE n 1.089 0.0100 0.975 0.0100 -1RE CAP H21 SINGLE n 1.089 0.0100 0.977 0.0152 -1RE CAP H22 SINGLE n 1.089 0.0100 0.977 0.0152 -1RE CAO H24 SINGLE n 1.089 0.0100 0.983 0.0103 -1RE CAO H25 SINGLE n 1.089 0.0100 0.983 0.0103 -1RE CAL H26 SINGLE n 1.089 0.0100 0.978 0.0127 -1RE CAL H27 SINGLE n 1.089 0.0100 0.978 0.0127 -1RE CAK H28 SINGLE n 1.089 0.0100 0.978 0.0127 -1RE CAK H29 SINGLE n 1.089 0.0100 0.978 0.0127 -1RE CAN H30 SINGLE n 1.089 0.0100 0.983 0.0103 -1RE CAN H31 SINGLE n 1.089 0.0100 0.983 0.0103 +1RE CAL OAV SINGLE n 1.420 0.0130 1.420 0.0130 +1RE CAO CAL SINGLE n 1.506 0.0113 1.506 0.0113 +1RE OAV CAK SINGLE n 1.420 0.0130 1.420 0.0130 +1RE CAK CAN SINGLE n 1.506 0.0113 1.506 0.0113 +1RE NBF CAO SINGLE n 1.465 0.0136 1.465 0.0136 +1RE NBF CAN SINGLE n 1.465 0.0136 1.465 0.0136 +1RE CAP NBF SINGLE n 1.468 0.0131 1.468 0.0131 +1RE CAM CAP SINGLE n 1.508 0.0169 1.508 0.0169 +1RE OAX CAM SINGLE n 1.439 0.0197 1.439 0.0197 +1RE CBD OAX SINGLE n 1.333 0.0112 1.333 0.0112 +1RE NAR CBD DOUBLE y 1.328 0.0100 1.328 0.0100 +1RE NAR CBB SINGLE y 1.343 0.0100 1.343 0.0100 +1RE CAH CAG DOUBLE y 1.378 0.0104 1.378 0.0104 +1RE CBA CAH SINGLE y 1.390 0.0108 1.390 0.0108 +1RE NAT CBB SINGLE n 1.356 0.0124 1.356 0.0124 +1RE CBA NAT SINGLE n 1.403 0.0100 1.403 0.0100 +1RE NAS CBD SINGLE y 1.334 0.0100 1.334 0.0100 +1RE CBB NAQ DOUBLE y 1.343 0.0100 1.343 0.0100 +1RE CAG CAZ SINGLE y 1.399 0.0100 1.399 0.0100 +1RE CBA CAI DOUBLE y 1.389 0.0100 1.389 0.0100 +1RE CBC NAS DOUBLE y 1.334 0.0100 1.334 0.0100 +1RE NAQ CBC SINGLE y 1.328 0.0100 1.328 0.0100 +1RE CAZ CAE SINGLE n 1.433 0.0100 1.433 0.0100 +1RE CAZ CBE DOUBLE y 1.399 0.0100 1.399 0.0100 +1RE CBE CAI SINGLE y 1.379 0.0100 1.379 0.0100 +1RE CBC OAU SINGLE n 1.338 0.0100 1.338 0.0100 +1RE CAE NAD TRIPLE n 1.143 0.0104 1.143 0.0104 +1RE OAW CBE SINGLE n 1.368 0.0123 1.368 0.0123 +1RE OAU CAA SINGLE n 1.444 0.0138 1.444 0.0138 +1RE CAJ OAW SINGLE n 1.439 0.0123 1.439 0.0123 +1RE CAY CAB SINGLE n 1.519 0.0200 1.519 0.0200 +1RE CAF CAJ SINGLE n 1.511 0.0100 1.511 0.0100 +1RE CAY CAF SINGLE n 1.518 0.0200 1.518 0.0200 +1RE CAC CAY SINGLE n 1.519 0.0200 1.519 0.0200 +1RE CAC H1 SINGLE n 1.092 0.0100 0.972 0.0156 +1RE CAC H2 SINGLE n 1.092 0.0100 0.972 0.0156 +1RE CAC H3 SINGLE n 1.092 0.0100 0.972 0.0156 +1RE CAY H4 SINGLE n 1.092 0.0100 0.992 0.0164 +1RE CAB H5 SINGLE n 1.092 0.0100 0.972 0.0156 +1RE CAB H6 SINGLE n 1.092 0.0100 0.972 0.0156 +1RE CAB H7 SINGLE n 1.092 0.0100 0.972 0.0156 +1RE CAF H8 SINGLE n 1.092 0.0100 0.983 0.0111 +1RE CAF H9 SINGLE n 1.092 0.0100 0.983 0.0111 +1RE CAJ H10 SINGLE n 1.092 0.0100 0.983 0.0200 +1RE CAJ H11 SINGLE n 1.092 0.0100 0.983 0.0200 +1RE CAH H12 SINGLE n 1.085 0.0150 0.942 0.0140 +1RE CAG H13 SINGLE n 1.085 0.0150 0.942 0.0200 +1RE CAI H14 SINGLE n 1.085 0.0150 0.940 0.0192 +1RE NAT H15 SINGLE n 1.013 0.0120 0.876 0.0200 +1RE CAA H16 SINGLE n 1.092 0.0100 0.971 0.0159 +1RE CAA H17 SINGLE n 1.092 0.0100 0.971 0.0159 +1RE CAA H18 SINGLE n 1.092 0.0100 0.971 0.0159 +1RE CAM H19 SINGLE n 1.092 0.0100 0.972 0.0132 +1RE CAM H20 SINGLE n 1.092 0.0100 0.972 0.0132 +1RE CAP H21 SINGLE n 1.092 0.0100 0.981 0.0117 +1RE CAP H22 SINGLE n 1.092 0.0100 0.981 0.0117 +1RE CAO H24 SINGLE n 1.092 0.0100 0.982 0.0103 +1RE CAO H25 SINGLE n 1.092 0.0100 0.982 0.0103 +1RE CAL H26 SINGLE n 1.092 0.0100 0.981 0.0188 +1RE CAL H27 SINGLE n 1.092 0.0100 0.981 0.0188 +1RE CAK H28 SINGLE n 1.092 0.0100 0.981 0.0188 +1RE CAK H29 SINGLE n 1.092 0.0100 0.981 0.0188 +1RE CAN H30 SINGLE n 1.092 0.0100 0.982 0.0103 +1RE CAN H31 SINGLE n 1.092 0.0100 0.982 0.0103 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -164,119 +232,120 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1RE CAY CAC H1 109.488 1.50 -1RE CAY CAC H2 109.488 1.50 -1RE CAY CAC H3 109.488 1.50 -1RE H1 CAC H2 109.411 1.50 -1RE H1 CAC H3 109.411 1.50 -1RE H2 CAC H3 109.411 1.50 -1RE CAB CAY CAF 111.171 1.69 -1RE CAB CAY CAC 110.507 1.50 -1RE CAB CAY H4 108.052 1.50 -1RE CAF CAY CAC 111.171 1.69 -1RE CAF CAY H4 107.856 1.50 -1RE CAC CAY H4 108.052 1.50 -1RE CAY CAB H5 109.488 1.50 -1RE CAY CAB H6 109.488 1.50 -1RE CAY CAB H7 109.488 1.50 -1RE H5 CAB H6 109.411 1.50 -1RE H5 CAB H7 109.411 1.50 -1RE H6 CAB H7 109.411 1.50 -1RE CAJ CAF CAY 111.094 2.85 -1RE CAJ CAF H8 108.510 1.50 -1RE CAJ CAF H9 108.510 1.50 -1RE CAY CAF H8 108.138 1.50 -1RE CAY CAF H9 108.138 1.50 -1RE H8 CAF H9 107.611 1.50 -1RE OAW CAJ CAF 108.230 2.17 -1RE OAW CAJ H10 109.943 1.50 -1RE OAW CAJ H11 109.943 1.50 -1RE CAF CAJ H10 109.760 1.50 -1RE CAF CAJ H11 109.760 1.50 -1RE H10 CAJ H11 108.474 1.50 -1RE CBE OAW CAJ 118.290 1.50 -1RE CAH CBA NAT 119.794 3.00 -1RE CAH CBA CAI 119.619 1.50 -1RE NAT CBA CAI 120.588 2.70 -1RE CAG CAH CBA 120.408 1.50 -1RE CAG CAH H12 119.955 1.50 -1RE CBA CAH H12 119.637 1.50 -1RE CAH CAG CAZ 120.204 1.50 -1RE CAH CAG H13 119.899 1.50 -1RE CAZ CAG H13 119.897 1.50 -1RE CAG CAZ CAE 120.541 1.50 -1RE CAG CAZ CBE 119.567 1.50 -1RE CAE CAZ CBE 119.893 1.50 -1RE CAZ CBE CAI 119.928 1.50 -1RE CAZ CBE OAW 116.286 1.50 -1RE CAI CBE OAW 123.786 1.50 -1RE CBA CAI CBE 120.275 1.50 -1RE CBA CAI H14 120.164 1.50 -1RE CBE CAI H14 119.561 1.50 -1RE CAZ CAE NAD 177.968 1.50 -1RE CBB NAT CBA 129.384 1.99 -1RE CBB NAT H15 114.882 1.54 -1RE CBA NAT H15 115.734 1.50 -1RE CBD NAR CBB 114.572 1.50 -1RE NAR CBB NAT 118.067 2.95 -1RE NAR CBB NAQ 123.865 1.50 -1RE NAT CBB NAQ 118.067 2.95 -1RE CBB NAQ CBC 114.572 1.50 -1RE NAS CBC NAQ 127.373 1.50 -1RE NAS CBC OAU 116.271 3.00 -1RE NAQ CBC OAU 116.355 3.00 -1RE CBD NAS CBC 112.243 1.50 -1RE OAX CBD NAR 116.682 3.00 -1RE OAX CBD NAS 115.945 3.00 -1RE NAR CBD NAS 127.373 1.50 -1RE CBC OAU CAA 117.553 1.50 -1RE OAU CAA H16 109.415 1.50 -1RE OAU CAA H17 109.415 1.50 -1RE OAU CAA H18 109.415 1.50 -1RE H16 CAA H17 109.509 1.50 -1RE H16 CAA H18 109.509 1.50 -1RE H17 CAA H18 109.509 1.50 -1RE CAM OAX CBD 117.287 1.50 -1RE CAP CAM OAX 107.560 1.73 -1RE CAP CAM H19 110.293 1.50 -1RE CAP CAM H20 110.293 1.50 -1RE OAX CAM H19 109.991 1.50 -1RE OAX CAM H20 109.991 1.50 -1RE H19 CAM H20 108.653 1.50 -1RE NBF CAP CAM 113.936 1.71 -1RE NBF CAP H21 108.784 1.50 -1RE NBF CAP H22 108.784 1.50 -1RE CAM CAP H21 108.646 1.50 -1RE CAM CAP H22 108.646 1.50 -1RE H21 CAP H22 107.745 1.50 -1RE CAO NBF CAN 108.582 1.50 -1RE CAO NBF CAP 110.750 1.50 -1RE CAN NBF CAP 110.750 1.50 -1RE CAL CAO NBF 110.272 1.50 -1RE CAL CAO H24 109.668 1.50 -1RE CAL CAO H25 109.668 1.50 -1RE NBF CAO H24 109.589 1.50 -1RE NBF CAO H25 109.589 1.50 -1RE H24 CAO H25 108.316 1.50 -1RE OAV CAL CAO 111.652 1.50 -1RE OAV CAL H26 109.195 1.50 -1RE OAV CAL H27 109.195 1.50 -1RE CAO CAL H26 109.301 1.50 -1RE CAO CAL H27 109.301 1.50 -1RE H26 CAL H27 108.175 1.50 -1RE CAL OAV CAK 109.829 1.50 -1RE OAV CAK CAN 111.652 1.50 -1RE OAV CAK H28 109.195 1.50 -1RE OAV CAK H29 109.195 1.50 -1RE CAN CAK H28 109.301 1.50 -1RE CAN CAK H29 109.301 1.50 -1RE H28 CAK H29 108.175 1.50 -1RE CAK CAN NBF 110.272 1.50 -1RE CAK CAN H30 109.668 1.50 -1RE CAK CAN H31 109.668 1.50 -1RE NBF CAN H30 109.589 1.50 -1RE NBF CAN H31 109.589 1.50 -1RE H30 CAN H31 108.316 1.50 +1RE CAY CAC H1 109.527 1.50 +1RE CAY CAC H2 109.527 1.50 +1RE CAY CAC H3 109.527 1.50 +1RE H1 CAC H2 109.390 1.50 +1RE H1 CAC H3 109.390 1.50 +1RE H2 CAC H3 109.390 1.50 +1RE CAB CAY CAF 111.653 3.00 +1RE CAB CAY CAC 110.647 1.82 +1RE CAB CAY H4 107.962 1.81 +1RE CAF CAY CAC 111.653 3.00 +1RE CAF CAY H4 107.252 3.00 +1RE CAC CAY H4 107.962 1.81 +1RE CAY CAB H5 109.527 1.50 +1RE CAY CAB H6 109.527 1.50 +1RE CAY CAB H7 109.527 1.50 +1RE H5 CAB H6 109.390 1.50 +1RE H5 CAB H7 109.390 1.50 +1RE H6 CAB H7 109.390 1.50 +1RE CAJ CAF CAY 113.947 1.82 +1RE CAJ CAF H8 108.654 1.50 +1RE CAJ CAF H9 108.654 1.50 +1RE CAY CAF H8 108.457 1.50 +1RE CAY CAF H9 108.457 1.50 +1RE H8 CAF H9 107.602 1.50 +1RE OAW CAJ CAF 107.963 3.00 +1RE OAW CAJ H10 109.949 1.50 +1RE OAW CAJ H11 109.949 1.50 +1RE CAF CAJ H10 110.098 1.50 +1RE CAF CAJ H11 110.098 1.50 +1RE H10 CAJ H11 108.429 1.50 +1RE CBE OAW CAJ 118.109 2.33 +1RE CAH CBA NAT 118.365 3.00 +1RE CAH CBA CAI 119.500 1.50 +1RE NAT CBA CAI 122.136 1.50 +1RE CAG CAH CBA 120.411 1.50 +1RE CAG CAH H12 119.937 1.50 +1RE CBA CAH H12 119.653 1.50 +1RE CAH CAG CAZ 120.210 1.50 +1RE CAH CAG H13 119.977 1.50 +1RE CAZ CAG H13 119.813 2.11 +1RE CAG CAZ CAE 120.786 1.50 +1RE CAG CAZ CBE 119.705 1.50 +1RE CAE CAZ CBE 119.517 1.50 +1RE CAZ CBE CAI 119.921 1.50 +1RE CAZ CBE OAW 116.108 1.50 +1RE CAI CBE OAW 123.971 1.50 +1RE CBA CAI CBE 120.253 2.14 +1RE CBA CAI H14 120.129 1.50 +1RE CBE CAI H14 119.617 1.50 +1RE CAZ CAE NAD 180.000 3.00 +1RE CBB NAT CBA 129.169 3.00 +1RE CBB NAT H15 114.799 3.00 +1RE CBA NAT H15 116.032 3.00 +1RE CBD NAR CBB 114.573 2.10 +1RE NAR CBB NAT 118.054 1.50 +1RE NAR CBB NAQ 123.892 2.05 +1RE NAT CBB NAQ 118.054 1.50 +1RE CBB NAQ CBC 114.573 2.10 +1RE NAS CBC NAQ 127.371 1.50 +1RE NAS CBC OAU 116.477 3.00 +1RE NAQ CBC OAU 116.152 3.00 +1RE CBD NAS CBC 112.220 1.50 +1RE OAX CBD NAR 116.088 3.00 +1RE OAX CBD NAS 116.541 3.00 +1RE NAR CBD NAS 127.371 1.50 +1RE CBC OAU CAA 117.709 1.62 +1RE OAU CAA H16 109.164 2.85 +1RE OAU CAA H17 109.164 2.85 +1RE OAU CAA H18 109.164 2.85 +1RE H16 CAA H17 109.501 1.55 +1RE H16 CAA H18 109.501 1.55 +1RE H17 CAA H18 109.501 1.55 +1RE CAM OAX CBD 117.578 1.50 +1RE CAP CAM OAX 108.514 3.00 +1RE CAP CAM H19 109.965 1.50 +1RE CAP CAM H20 109.965 1.50 +1RE OAX CAM H19 109.849 1.50 +1RE OAX CAM H20 109.849 1.50 +1RE H19 CAM H20 108.980 1.50 +1RE NBF CAP CAM 113.769 2.82 +1RE NBF CAP H21 108.706 1.50 +1RE NBF CAP H22 108.706 1.50 +1RE CAM CAP H21 108.524 1.50 +1RE CAM CAP H22 108.524 1.50 +1RE H21 CAP H22 107.982 1.50 +1RE CAO NBF CAN 108.709 1.50 +1RE CAO NBF CAP 110.847 2.06 +1RE CAN NBF CAP 110.847 2.06 +1RE CAL CAO NBF 110.238 1.50 +1RE CAL CAO H24 109.683 1.50 +1RE CAL CAO H25 109.683 1.50 +1RE NBF CAO H24 109.603 1.50 +1RE NBF CAO H25 109.603 1.50 +1RE H24 CAO H25 108.330 1.71 +1RE OAV CAL CAO 111.608 1.50 +1RE OAV CAL H26 109.192 1.50 +1RE OAV CAL H27 109.192 1.50 +1RE CAO CAL H26 109.319 1.50 +1RE CAO CAL H27 109.319 1.50 +1RE H26 CAL H27 108.237 1.54 +1RE CAL OAV CAK 109.840 1.50 +1RE OAV CAK CAN 111.608 1.50 +1RE OAV CAK H28 109.192 1.50 +1RE OAV CAK H29 109.192 1.50 +1RE CAN CAK H28 109.319 1.50 +1RE CAN CAK H29 109.319 1.50 +1RE H28 CAK H29 108.237 1.54 +1RE CAK CAN NBF 110.238 1.50 +1RE CAK CAN H30 109.683 1.50 +1RE CAK CAN H31 109.683 1.50 +1RE NBF CAN H30 109.603 1.50 +1RE NBF CAN H31 109.603 1.50 +1RE H30 CAN H31 108.330 1.71 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -287,39 +356,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1RE sp3_sp3_89 H1 CAC CAY CAB 180.000 10.0 3 -1RE const_18 CBA CAI CBE OAW 180.000 10.0 2 -1RE sp2_sp2_3 NAR CBB NAT CBA 180.000 5.0 2 -1RE const_32 NAT CBB NAR CBD 180.000 10.0 2 -1RE const_22 OAX CBD NAR CBB 180.000 10.0 2 -1RE const_30 NAT CBB NAQ CBC 180.000 10.0 2 -1RE const_28 OAU CBC NAQ CBB 180.000 10.0 2 -1RE const_26 OAU CBC NAS CBD 180.000 10.0 2 -1RE sp2_sp2_11 NAS CBC OAU CAA 180.000 5.0 2 -1RE const_24 OAX CBD NAS CBC 180.000 10.0 2 -1RE sp3_sp3_62 H5 CAB CAY CAF 180.000 10.0 3 -1RE sp3_sp3_81 CAJ CAF CAY CAB -60.000 10.0 3 -1RE sp2_sp2_1 NAR CBD OAX CAM 180.000 5.0 2 -1RE sp3_sp3_56 H16 CAA OAU CBC -60.000 10.0 3 -1RE sp3_sp3_52 CAP CAM OAX CBD 180.000 10.0 3 -1RE sp3_sp3_43 OAX CAM CAP NBF 180.000 10.0 3 -1RE sp3_sp3_38 CAM CAP NBF CAO -60.000 10.0 3 -1RE sp3_sp3_2 CAL CAO NBF CAP 180.000 10.0 3 -1RE sp3_sp3_32 CAK CAN NBF CAP -60.000 10.0 3 -1RE sp3_sp3_7 OAV CAL CAO NBF -60.000 10.0 3 -1RE sp3_sp3_16 CAO CAL OAV CAK 60.000 10.0 3 -1RE sp3_sp3_19 CAN CAK OAV CAL -60.000 10.0 3 -1RE sp3_sp3_22 OAV CAK CAN NBF 60.000 10.0 3 -1RE sp3_sp3_71 CAY CAF CAJ OAW 180.000 10.0 3 -1RE sp3_sp3_59 CAF CAJ OAW CBE 180.000 10.0 3 -1RE sp2_sp2_13 CAZ CBE OAW CAJ 180.000 5.0 2 -1RE const_34 CBE CAI CBA NAT 180.000 10.0 2 -1RE sp2_sp2_7 CAH CBA NAT CBB 180.000 5.0 2 -1RE const_sp2_sp2_2 CAG CAH CBA NAT 180.000 5.0 2 -1RE const_sp2_sp2_5 CAZ CAG CAH CBA 0.000 5.0 2 -1RE const_10 CAH CAG CAZ CAE 180.000 10.0 2 -1RE const_16 CAE CAZ CBE OAW 0.000 10.0 2 -1RE other_tor_1 NAD CAE CAZ CAG 90.000 10.0 1 +1RE sp3_sp3_1 H1 CAC CAY CAB 180.000 10.0 3 +1RE const_0 CBA CAI CBE OAW 180.000 0.0 1 +1RE sp2_sp2_1 NAR CBB NAT CBA 180.000 5.0 2 +1RE const_1 NAT CBB NAR CBD 180.000 0.0 1 +1RE const_2 OAX CBD NAR CBB 180.000 0.0 1 +1RE const_3 NAT CBB NAQ CBC 180.000 0.0 1 +1RE const_4 OAU CBC NAQ CBB 180.000 0.0 1 +1RE const_5 OAU CBC NAS CBD 180.000 0.0 1 +1RE sp2_sp2_2 NAS CBC OAU CAA 180.000 5.0 2 +1RE const_6 OAX CBD NAS CBC 180.000 0.0 1 +1RE sp3_sp3_2 H5 CAB CAY CAF 180.000 10.0 3 +1RE sp3_sp3_3 CAJ CAF CAY CAB -60.000 10.0 3 +1RE sp2_sp2_3 NAR CBD OAX CAM 180.000 5.0 2 +1RE sp2_sp3_1 H16 CAA OAU CBC -60.000 20.0 3 +1RE sp2_sp3_2 CAP CAM OAX CBD 180.000 20.0 3 +1RE sp3_sp3_4 OAX CAM CAP NBF 180.000 10.0 3 +1RE sp3_sp3_5 CAM CAP NBF CAO -60.000 10.0 3 +1RE sp3_sp3_6 CAL CAO NBF CAP 180.000 10.0 3 +1RE sp3_sp3_7 CAK CAN NBF CAP -60.000 10.0 3 +1RE sp3_sp3_8 OAV CAL CAO NBF -60.000 10.0 3 +1RE sp3_sp3_9 CAO CAL OAV CAK 60.000 10.0 3 +1RE sp3_sp3_10 CAN CAK OAV CAL -60.000 10.0 3 +1RE sp3_sp3_11 OAV CAK CAN NBF 60.000 10.0 3 +1RE sp3_sp3_12 CAY CAF CAJ OAW 180.000 10.0 3 +1RE sp2_sp3_3 CAF CAJ OAW CBE 180.000 20.0 3 +1RE sp2_sp2_4 CAZ CBE OAW CAJ 180.000 5.0 2 +1RE const_7 CBE CAI CBA NAT 180.000 0.0 1 +1RE sp2_sp2_5 CAH CBA NAT CBB 180.000 5.0 2 +1RE const_8 CAG CAH CBA NAT 180.000 0.0 1 +1RE const_9 CAZ CAG CAH CBA 0.000 0.0 1 +1RE const_10 CAH CAG CAZ CAE 180.000 0.0 1 +1RE const_11 CAE CAZ CBE OAW 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -328,57 +397,84 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1RE chir_1 CAY CAF CAB CAC both -1RE chir_2 NBF CAP CAO CAN both +1RE chir_1 CAY CAF CAB CAC both +1RE chir_2 NBF CAP CAO CAN both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1RE plan-1 CAE 0.020 -1RE plan-1 CAG 0.020 -1RE plan-1 CAH 0.020 -1RE plan-1 CAI 0.020 -1RE plan-1 CAZ 0.020 -1RE plan-1 CBA 0.020 -1RE plan-1 CBE 0.020 -1RE plan-1 H12 0.020 -1RE plan-1 H13 0.020 -1RE plan-1 H14 0.020 -1RE plan-1 NAT 0.020 -1RE plan-1 OAW 0.020 -1RE plan-2 CBB 0.020 -1RE plan-2 CBC 0.020 -1RE plan-2 CBD 0.020 -1RE plan-2 NAQ 0.020 -1RE plan-2 NAR 0.020 -1RE plan-2 NAS 0.020 -1RE plan-2 NAT 0.020 -1RE plan-2 OAU 0.020 -1RE plan-2 OAX 0.020 -1RE plan-3 CBA 0.020 -1RE plan-3 CBB 0.020 -1RE plan-3 H15 0.020 -1RE plan-3 NAT 0.020 +1RE plan-1 CAE 0.020 +1RE plan-1 CAG 0.020 +1RE plan-1 CAH 0.020 +1RE plan-1 CAI 0.020 +1RE plan-1 CAZ 0.020 +1RE plan-1 CBA 0.020 +1RE plan-1 CBE 0.020 +1RE plan-1 H12 0.020 +1RE plan-1 H13 0.020 +1RE plan-1 H14 0.020 +1RE plan-1 NAT 0.020 +1RE plan-1 OAW 0.020 +1RE plan-2 CBB 0.020 +1RE plan-2 CBC 0.020 +1RE plan-2 CBD 0.020 +1RE plan-2 NAQ 0.020 +1RE plan-2 NAR 0.020 +1RE plan-2 NAS 0.020 +1RE plan-2 NAT 0.020 +1RE plan-2 OAU 0.020 +1RE plan-2 OAX 0.020 +1RE plan-3 CBA 0.020 +1RE plan-3 CBB 0.020 +1RE plan-3 H15 0.020 +1RE plan-3 NAT 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1RE ring-1 CBA YES +1RE ring-1 CAH YES +1RE ring-1 CAG YES +1RE ring-1 CAZ YES +1RE ring-1 CBE YES +1RE ring-1 CAI YES +1RE ring-2 NAR YES +1RE ring-2 CBB YES +1RE ring-2 NAQ YES +1RE ring-2 CBC YES +1RE ring-2 NAS YES +1RE ring-2 CBD YES +1RE ring-3 NBF NO +1RE ring-3 CAO NO +1RE ring-3 CAL NO +1RE ring-3 OAV NO +1RE ring-3 CAK NO +1RE ring-3 CAN NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1RE SMILES ACDLabs 12.01 N#Cc1ccc(cc1OCCC(C)C)Nc3nc(OCCN2CCOCC2)nc(OC)n3 -1RE InChI InChI 1.03 InChI=1S/C22H30N6O4/c1-16(2)6-10-31-19-14-18(5-4-17(19)15-23)24-20-25-21(29-3)27-22(26-20)32-13-9-28-7-11-30-12-8-28/h4-5,14,16H,6-13H2,1-3H3,(H,24,25,26,27) -1RE InChIKey InChI 1.03 VZBHPTCAQDOYJZ-UHFFFAOYSA-N -1RE SMILES_CANONICAL CACTVS 3.370 COc1nc(Nc2ccc(C#N)c(OCCC(C)C)c2)nc(OCCN3CCOCC3)n1 -1RE SMILES CACTVS 3.370 COc1nc(Nc2ccc(C#N)c(OCCC(C)C)c2)nc(OCCN3CCOCC3)n1 -1RE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CC(C)CCOc1cc(ccc1C#N)Nc2nc(nc(n2)OCCN3CCOCC3)OC -1RE SMILES "OpenEye OEToolkits" 1.7.6 CC(C)CCOc1cc(ccc1C#N)Nc2nc(nc(n2)OCCN3CCOCC3)OC +1RE SMILES ACDLabs 12.01 "N#Cc1ccc(cc1OCCC(C)C)Nc3nc(OCCN2CCOCC2)nc(OC)n3" +1RE InChI InChI 1.03 "InChI=1S/C22H30N6O4/c1-16(2)6-10-31-19-14-18(5-4-17(19)15-23)24-20-25-21(29-3)27-22(26-20)32-13-9-28-7-11-30-12-8-28/h4-5,14,16H,6-13H2,1-3H3,(H,24,25,26,27)" +1RE InChIKey InChI 1.03 VZBHPTCAQDOYJZ-UHFFFAOYSA-N +1RE SMILES_CANONICAL CACTVS 3.370 "COc1nc(Nc2ccc(C#N)c(OCCC(C)C)c2)nc(OCCN3CCOCC3)n1" +1RE SMILES CACTVS 3.370 "COc1nc(Nc2ccc(C#N)c(OCCC(C)C)c2)nc(OCCN3CCOCC3)n1" +1RE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)CCOc1cc(ccc1C#N)Nc2nc(nc(n2)OCCN3CCOCC3)OC" +1RE SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CCOc1cc(ccc1C#N)Nc2nc(nc(n2)OCCN3CCOCC3)OC" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1RE acedrg 243 "dictionary generator" -1RE acedrg_database 11 "data source" -1RE rdkit 2017.03.2 "Chemoinformatics tool" -1RE refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1RE acedrg 326 "dictionary generator" +1RE acedrg_database 12 "data source" +1RE rdkit 2023.03.3 "Chemoinformatics tool" +1RE servalcat 0.4.120 'optimization tool' diff --git a/1/1SU.cif b/1/1SU.cif index 5b17ed2f6..91ae29bea 100644 --- a/1/1SU.cif +++ b/1/1SU.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,147 +7,211 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1SU 1SU N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]acetyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide NON-POLYMER 57 39 . -# +1SU 1SU "N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]acetyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide" NON-POLYMER 57 39 . + data_comp_1SU -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1SU C4 C CR16 0 49.458 -36.004 2.779 -1SU C5 C CR16 0 41.464 -36.464 10.196 -1SU C6 C CR16 0 42.660 -36.330 9.538 -1SU C7 C CR16 0 46.020 -36.472 10.293 -1SU C8 C CR16 0 47.054 -35.649 10.714 -1SU C10 C CR16 0 46.308 -35.688 8.033 -1SU C13 C CR6 0 48.544 -35.029 2.403 -1SU C15 C CR6 0 47.347 -34.855 8.446 -1SU C17 C CR6 0 43.411 -37.439 9.155 -1SU C20 C CR5 0 39.596 -39.358 11.289 -1SU C21 C C 0 38.223 -41.259 12.058 -1SU C22 C C 0 47.518 -33.222 6.580 -1SU C24 C CH2 0 36.558 -41.270 10.119 -1SU C26 C CH2 0 48.474 -32.787 5.489 -1SU C1 C CSP 0 43.696 -39.889 9.058 -1SU C2 C CR16 0 50.047 -35.936 4.033 -1SU C3 C CR16 0 49.734 -34.906 4.905 -1SU C9 C CR16 0 48.238 -33.996 3.283 -1SU C11 C CR6 0 42.927 -38.736 9.451 -1SU C12 C CR6 0 48.821 -33.918 4.545 -1SU C14 C CR56 0 40.973 -37.743 10.495 -1SU C16 C CR6 0 45.656 -36.479 8.959 -1SU C18 C CR6 0 47.701 -34.858 9.792 -1SU C19 C CR56 0 41.701 -38.875 10.125 -1SU C23 C CH2 0 36.877 -42.679 10.420 -1SU C25 C CH1 0 36.907 -41.662 11.532 -1SU C27 C CT 0 47.895 -35.078 1.044 -1SU N28 N NSP 0 44.322 -40.793 8.723 -1SU N29 N NRD5 0 39.779 -38.062 11.156 -1SU N30 N NH1 0 48.047 -34.026 7.533 -1SU N31 N NH1 0 38.503 -39.935 11.899 -1SU O32 O O 0 38.982 -42.046 12.612 -1SU O33 O O 0 46.352 -32.851 6.588 -1SU O34 O O2 0 44.629 -37.288 8.487 -1SU F35 F F 0 48.715 -34.049 10.192 -1SU F36 F F 0 48.566 -34.383 0.132 -1SU F37 F F 0 47.788 -36.311 0.555 -1SU F38 F F 0 46.658 -34.587 1.036 -1SU S39 S S2 0 40.861 -40.223 10.615 -1SU H1 H H 0 49.682 -36.711 2.194 -1SU H2 H H 0 40.976 -35.700 10.445 -1SU H3 H H 0 42.977 -35.464 9.344 -1SU H4 H H 0 45.570 -37.019 10.914 -1SU H5 H H 0 47.311 -35.632 11.619 -1SU H6 H H 0 46.055 -35.700 7.126 -1SU H7 H H 0 37.213 -40.755 9.617 -1SU H8 H H 0 35.629 -41.046 9.928 -1SU H9 H H 0 49.293 -32.447 5.899 -1SU H10 H H 0 48.067 -32.057 4.982 -1SU H11 H H 0 50.667 -36.599 4.295 -1SU H12 H H 0 50.143 -34.873 5.755 -1SU H13 H H 0 47.622 -33.327 3.037 -1SU H14 H H 0 36.145 -43.320 10.414 -1SU H15 H H 0 37.729 -43.028 10.104 -1SU H16 H H 0 36.171 -41.689 12.182 -1SU H17 H H 0 48.917 -34.044 7.616 -1SU H18 H H 0 37.914 -39.372 12.227 +1SU C4 C4 C CR16 0 8.756 -1.931 2.304 +1SU C5 C5 C CR16 0 -3.519 2.167 -0.741 +1SU C6 C6 C CR16 0 -2.241 1.717 -0.516 +1SU C7 C7 C CR16 0 0.320 1.106 1.480 +1SU C8 C8 C CR16 0 1.444 1.531 2.161 +1SU C10 C10 C CR16 0 1.705 -0.061 -0.091 +1SU C13 C13 C CR6 0 8.540 -0.572 2.097 +1SU C15 C15 C CR6 0 2.856 0.372 0.573 +1SU C17 C17 C CR6 0 -1.907 0.375 -0.625 +1SU C20 C20 C CR5 0 -6.566 0.532 -1.585 +1SU C21 C21 C C 0 -8.814 -0.317 -2.150 +1SU C22 C22 C C 0 4.726 -0.805 -0.641 +1SU C24 C24 C CH2 0 -10.941 0.414 -0.925 +1SU C26 C26 C CH2 0 6.209 -0.613 -0.925 +1SU C1 C1 C CSP 0 -2.595 -1.958 -1.043 +1SU C2 C2 C CR16 0 8.140 -2.849 1.474 +1SU C3 C3 C CR16 0 7.324 -2.427 0.439 +1SU C9 C9 C CR16 0 7.723 -0.160 1.049 +1SU C11 C11 C CR6 0 -2.900 -0.558 -0.940 +1SU C12 C12 C CR6 0 7.098 -1.077 0.210 +1SU C14 C14 C CR56 0 -4.528 1.263 -1.064 +1SU C16 C16 C CR6 0 0.466 0.362 0.324 +1SU C18 C18 C CR6 0 2.680 1.152 1.701 +1SU C19 C19 C CR56 0 -4.222 -0.107 -1.165 +1SU C23 C23 C CH2 0 -11.329 -0.756 -1.738 +1SU C25 C25 C CH1 0 -10.220 0.145 -2.223 +1SU C27 C27 C CT 0 9.206 0.440 2.985 +1SU N28 N28 N NSP 0 -2.352 -3.072 -1.125 +1SU N29 N29 N N20 0 -5.864 1.586 -1.308 +1SU N30 N30 N NH1 0 4.186 0.076 0.242 +1SU N31 N31 N NH1 0 -7.915 0.674 -1.845 +1SU O32 O32 O O 0 -8.512 -1.489 -2.340 +1SU O33 O33 O O 0 4.103 -1.722 -1.156 +1SU O34 O34 O O 0 -0.621 -0.136 -0.398 +1SU F35 F35 F F 0 3.788 1.556 2.368 +1SU F36 F36 F F 0 9.331 0.048 4.244 +1SU F37 F37 F F 0 10.428 0.745 2.585 +1SU F38 F38 F F 0 8.562 1.594 3.079 +1SU S39 S39 S S2 0 -5.670 -0.967 -1.575 +1SU H1 H1 H H 0 9.310 -2.229 3.008 +1SU H2 H2 H H 0 -3.720 3.086 -0.672 +1SU H3 H3 H H 0 -1.573 2.347 -0.308 +1SU H4 H4 H H 0 -0.534 1.362 1.777 +1SU H5 H5 H H 0 1.364 2.066 2.932 +1SU H6 H6 H H 0 1.788 -0.573 -0.873 +1SU H7 H7 H H 0 -10.456 0.251 -0.095 +1SU H8 H8 H H 0 -11.555 1.171 -0.896 +1SU H9 H9 H H 0 6.440 -1.112 -1.736 +1SU H10 H10 H H 0 6.375 0.337 -1.104 +1SU H11 H11 H H 0 8.278 -3.773 1.614 +1SU H12 H12 H H 0 6.911 -3.066 -0.119 +1SU H13 H13 H H 0 7.573 0.762 0.894 +1SU H14 H14 H H 0 -12.182 -0.720 -2.209 +1SU H15 H15 H H 0 -11.083 -1.640 -1.409 +1SU H16 H16 H H 0 -10.444 0.721 -2.994 +1SU H17 H17 H H 0 4.780 0.550 0.693 +1SU H18 H18 H H 0 -8.200 1.499 -1.819 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1SU C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +1SU C5 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|O<2>,1|S<2>,2|C<3>} +1SU C6 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|N<2>} +1SU C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|F<1>,1|H<1>} +1SU C8 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|N<3>,1|O<2>} +1SU C10 C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|C<3>,1|F<1>,1|H<1>} +1SU C13 C[6a](C[6a]C[6a]H)2(CF3){1|C<3>,1|C<4>,1|H<1>} +1SU C15 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(NCH){1|C<3>,1|H<1>,1|O<2>} +1SU C17 C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(OC[6a]){1|C<3>,1|H<1>,1|S<2>} +1SU C20 C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>} +1SU C21 C(C[3]C[3]2H)(NC[5a]H)(O) +1SU C22 C(CC[6a]HH)(NC[6a]H)(O) +1SU C24 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +1SU C26 C(C[6a]C[6a]2)(CNO)(H)2 +1SU C1 C(C[6a]C[5a,6a]C[6a])(N) +1SU C2 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|C<4>} +1SU C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +1SU C9 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +1SU C11 C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(CN){1|H<1>,1|N<2>,2|C<3>} +1SU C12 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|C<4>,1|H<1>} +1SU C14 C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<2>,1|C<3>,1|H<1>,1|N<3>} +1SU C16 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,1|H<1>,1|N<3>} +1SU C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(F){1|C<3>,2|H<1>} +1SU C19 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(S[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>,1|O<2>} +1SU C23 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +1SU C25 C[3](C[3]C[3]HH)2(CNO)(H) +1SU C27 C(C[6a]C[6a]2)(F)3 +1SU N28 N(CC[6a]) +1SU N29 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>} +1SU N30 N(C[6a]C[6a]2)(CCO)(H) +1SU N31 N(C[5a]N[5a]S[5a])(CC[3]O)(H) +1SU O32 O(CC[3]N) +1SU O33 O(CCN) +1SU O34 O(C[6a]C[6a]2)2 +1SU F35 F(C[6a]C[6a]2) +1SU F36 F(CC[6a]FF) +1SU F37 F(CC[6a]FF) +1SU F38 F(CC[6a]FF) +1SU S39 S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|C<2>,2|C<3>} +1SU H1 H(C[6a]C[6a]2) +1SU H2 H(C[6a]C[5a,6a]C[6a]) +1SU H3 H(C[6a]C[6a]2) +1SU H4 H(C[6a]C[6a]2) +1SU H5 H(C[6a]C[6a]2) +1SU H6 H(C[6a]C[6a]2) +1SU H7 H(C[3]C[3]2H) +1SU H8 H(C[3]C[3]2H) +1SU H9 H(CC[6a]CH) +1SU H10 H(CC[6a]CH) +1SU H11 H(C[6a]C[6a]2) +1SU H12 H(C[6a]C[6a]2) +1SU H13 H(C[6a]C[6a]2) +1SU H14 H(C[3]C[3]2H) +1SU H15 H(C[3]C[3]2H) +1SU H16 H(C[3]C[3]2C) +1SU H17 H(NC[6a]C) +1SU H18 H(NC[5a]C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1SU C27 F36 SINGLE n 1.329 0.0183 1.329 0.0183 -1SU C27 F37 SINGLE n 1.329 0.0183 1.329 0.0183 -1SU C27 F38 SINGLE n 1.329 0.0183 1.329 0.0183 -1SU C13 C27 SINGLE n 1.502 0.0100 1.502 0.0100 -1SU C4 C13 DOUBLE y 1.383 0.0100 1.383 0.0100 -1SU C4 C2 SINGLE y 1.382 0.0100 1.382 0.0100 -1SU C13 C9 SINGLE y 1.386 0.0100 1.386 0.0100 -1SU C2 C3 DOUBLE y 1.382 0.0100 1.382 0.0100 -1SU C9 C12 DOUBLE y 1.390 0.0100 1.390 0.0100 -1SU C3 C12 SINGLE y 1.388 0.0100 1.388 0.0100 -1SU C26 C12 SINGLE n 1.513 0.0100 1.513 0.0100 -1SU C22 C26 SINGLE n 1.513 0.0100 1.513 0.0100 -1SU C22 O33 DOUBLE n 1.223 0.0100 1.223 0.0100 -1SU C22 N30 SINGLE n 1.351 0.0105 1.351 0.0105 -1SU C15 N30 SINGLE n 1.415 0.0110 1.415 0.0110 -1SU C10 C15 DOUBLE y 1.390 0.0100 1.390 0.0100 -1SU C10 C16 SINGLE y 1.377 0.0110 1.377 0.0110 -1SU C15 C18 SINGLE y 1.385 0.0129 1.385 0.0129 -1SU C16 O34 SINGLE n 1.387 0.0100 1.387 0.0100 -1SU C17 O34 SINGLE n 1.391 0.0127 1.391 0.0127 -1SU C7 C16 DOUBLE y 1.377 0.0108 1.377 0.0108 -1SU C6 C17 SINGLE y 1.388 0.0123 1.388 0.0123 -1SU C5 C6 DOUBLE y 1.366 0.0100 1.366 0.0100 -1SU C18 F35 SINGLE n 1.357 0.0110 1.357 0.0110 -1SU C8 C18 DOUBLE y 1.372 0.0100 1.372 0.0100 -1SU C17 C11 DOUBLE y 1.405 0.0200 1.405 0.0200 -1SU C5 C14 SINGLE y 1.396 0.0100 1.396 0.0100 -1SU C1 C11 SINGLE n 1.439 0.0100 1.439 0.0100 -1SU C11 C19 SINGLE y 1.395 0.0199 1.395 0.0199 -1SU C14 C19 DOUBLE y 1.385 0.0119 1.385 0.0119 -1SU C14 N29 SINGLE y 1.391 0.0100 1.391 0.0100 -1SU C1 N28 TRIPLE n 1.149 0.0200 1.149 0.0200 -1SU C19 S39 SINGLE y 1.695 0.0200 1.695 0.0200 -1SU C20 N29 DOUBLE y 1.300 0.0172 1.300 0.0172 -1SU C7 C8 SINGLE y 1.383 0.0100 1.383 0.0100 -1SU C20 S39 SINGLE y 1.695 0.0200 1.695 0.0200 -1SU C20 N31 SINGLE n 1.367 0.0190 1.367 0.0190 -1SU C21 N31 SINGLE n 1.358 0.0138 1.358 0.0138 -1SU C21 O32 DOUBLE n 1.225 0.0100 1.225 0.0100 -1SU C21 C25 SINGLE n 1.472 0.0100 1.472 0.0100 -1SU C24 C23 SINGLE n 1.476 0.0137 1.476 0.0137 -1SU C23 C25 SINGLE n 1.505 0.0106 1.505 0.0106 -1SU C24 C25 SINGLE n 1.505 0.0106 1.505 0.0106 -1SU C4 H1 SINGLE n 1.082 0.0130 0.944 0.0174 -1SU C5 H2 SINGLE n 1.082 0.0130 0.940 0.0191 -1SU C6 H3 SINGLE n 1.082 0.0130 0.943 0.0200 -1SU C7 H4 SINGLE n 1.082 0.0130 0.942 0.0110 -1SU C8 H5 SINGLE n 1.082 0.0130 0.941 0.0159 -1SU C10 H6 SINGLE n 1.082 0.0130 0.942 0.0200 -1SU C24 H7 SINGLE n 1.089 0.0100 0.973 0.0200 -1SU C24 H8 SINGLE n 1.089 0.0100 0.973 0.0200 -1SU C26 H9 SINGLE n 1.089 0.0100 0.977 0.0143 -1SU C26 H10 SINGLE n 1.089 0.0100 0.977 0.0143 -1SU C2 H11 SINGLE n 1.082 0.0130 0.945 0.0132 -1SU C3 H12 SINGLE n 1.082 0.0130 0.944 0.0174 -1SU C9 H13 SINGLE n 1.082 0.0130 0.941 0.0156 -1SU C23 H14 SINGLE n 1.089 0.0100 0.973 0.0200 -1SU C23 H15 SINGLE n 1.089 0.0100 0.973 0.0200 -1SU C25 H16 SINGLE n 1.089 0.0100 0.982 0.0185 -1SU N30 H17 SINGLE n 1.016 0.0100 0.874 0.0200 -1SU N31 H18 SINGLE n 1.016 0.0100 0.878 0.0200 +1SU C27 F36 SINGLE n 1.323 0.0200 1.323 0.0200 +1SU C27 F37 SINGLE n 1.323 0.0200 1.323 0.0200 +1SU C27 F38 SINGLE n 1.323 0.0200 1.323 0.0200 +1SU C13 C27 SINGLE n 1.496 0.0113 1.496 0.0113 +1SU C4 C13 DOUBLE y 1.390 0.0100 1.390 0.0100 +1SU C4 C2 SINGLE y 1.382 0.0138 1.382 0.0138 +1SU C13 C9 SINGLE y 1.390 0.0100 1.390 0.0100 +1SU C2 C3 DOUBLE y 1.382 0.0138 1.382 0.0138 +1SU C9 C12 DOUBLE y 1.389 0.0132 1.389 0.0132 +1SU C3 C12 SINGLE y 1.387 0.0116 1.387 0.0116 +1SU C26 C12 SINGLE n 1.512 0.0100 1.512 0.0100 +1SU C22 C26 SINGLE n 1.518 0.0100 1.518 0.0100 +1SU C22 O33 DOUBLE n 1.223 0.0100 1.223 0.0100 +1SU C22 N30 SINGLE n 1.351 0.0100 1.351 0.0100 +1SU C15 N30 SINGLE n 1.395 0.0100 1.395 0.0100 +1SU C10 C15 DOUBLE y 1.393 0.0100 1.393 0.0100 +1SU C10 C16 SINGLE y 1.373 0.0100 1.373 0.0100 +1SU C15 C18 SINGLE y 1.381 0.0106 1.381 0.0106 +1SU C16 O34 SINGLE n 1.383 0.0137 1.383 0.0137 +1SU C17 O34 SINGLE n 1.388 0.0141 1.388 0.0141 +1SU C7 C16 DOUBLE y 1.378 0.0128 1.378 0.0128 +1SU C6 C17 SINGLE y 1.384 0.0100 1.384 0.0100 +1SU C5 C6 DOUBLE y 1.375 0.0100 1.375 0.0100 +1SU C18 F35 SINGLE n 1.355 0.0120 1.355 0.0120 +1SU C8 C18 DOUBLE y 1.373 0.0100 1.373 0.0100 +1SU C17 C11 DOUBLE y 1.397 0.0100 1.397 0.0100 +1SU C5 C14 SINGLE y 1.394 0.0100 1.394 0.0100 +1SU C1 C11 SINGLE n 1.436 0.0100 1.436 0.0100 +1SU C11 C19 SINGLE y 1.413 0.0122 1.413 0.0122 +1SU C14 C19 DOUBLE y 1.401 0.0156 1.401 0.0156 +1SU C14 N29 SINGLE y 1.391 0.0109 1.391 0.0109 +1SU C1 N28 TRIPLE n 1.143 0.0100 1.143 0.0100 +1SU C19 S39 SINGLE y 1.736 0.0119 1.736 0.0119 +1SU C20 N29 DOUBLE y 1.296 0.0100 1.296 0.0100 +1SU C7 C8 SINGLE y 1.383 0.0100 1.383 0.0100 +1SU C20 S39 SINGLE y 1.748 0.0100 1.748 0.0100 +1SU C20 N31 SINGLE n 1.374 0.0102 1.374 0.0102 +1SU C21 N31 SINGLE n 1.358 0.0130 1.358 0.0130 +1SU C21 O32 DOUBLE n 1.224 0.0100 1.224 0.0100 +1SU C21 C25 SINGLE n 1.475 0.0100 1.475 0.0100 +1SU C24 C23 SINGLE n 1.484 0.0200 1.484 0.0200 +1SU C23 C25 SINGLE n 1.507 0.0101 1.507 0.0101 +1SU C24 C25 SINGLE n 1.507 0.0101 1.507 0.0101 +1SU C4 H1 SINGLE n 1.085 0.0150 0.944 0.0143 +1SU C5 H2 SINGLE n 1.085 0.0150 0.944 0.0124 +1SU C6 H3 SINGLE n 1.085 0.0150 0.943 0.0194 +1SU C7 H4 SINGLE n 1.085 0.0150 0.941 0.0113 +1SU C8 H5 SINGLE n 1.085 0.0150 0.942 0.0164 +1SU C10 H6 SINGLE n 1.085 0.0150 0.940 0.0192 +1SU C24 H7 SINGLE n 1.092 0.0100 0.975 0.0200 +1SU C24 H8 SINGLE n 1.092 0.0100 0.975 0.0200 +1SU C26 H9 SINGLE n 1.092 0.0100 0.980 0.0163 +1SU C26 H10 SINGLE n 1.092 0.0100 0.980 0.0163 +1SU C2 H11 SINGLE n 1.085 0.0150 0.945 0.0125 +1SU C3 H12 SINGLE n 1.085 0.0150 0.944 0.0143 +1SU C9 H13 SINGLE n 1.085 0.0150 0.947 0.0147 +1SU C23 H14 SINGLE n 1.092 0.0100 0.975 0.0200 +1SU C23 H15 SINGLE n 1.092 0.0100 0.975 0.0200 +1SU C25 H16 SINGLE n 1.092 0.0100 0.987 0.0177 +1SU N30 H17 SINGLE n 1.013 0.0120 0.879 0.0200 +1SU N31 H18 SINGLE n 1.013 0.0120 0.867 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -156,109 +219,110 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1SU C13 C4 C2 119.090 1.50 -1SU C13 C4 H1 120.674 1.50 -1SU C2 C4 H1 120.236 1.50 -1SU C6 C5 C14 118.466 1.50 -1SU C6 C5 H2 120.730 1.50 -1SU C14 C5 H2 120.804 1.50 -1SU C17 C6 C5 121.275 1.50 -1SU C17 C6 H3 119.639 1.50 -1SU C5 C6 H3 119.086 1.50 -1SU C16 C7 C8 119.304 1.50 -1SU C16 C7 H4 120.354 1.50 -1SU C8 C7 H4 120.342 1.50 -1SU C18 C8 C7 118.758 1.50 -1SU C18 C8 H5 120.592 1.50 -1SU C7 C8 H5 120.650 1.50 -1SU C15 C10 C16 119.698 1.50 -1SU C15 C10 H6 119.549 1.50 -1SU C16 C10 H6 120.753 1.50 -1SU C27 C13 C4 119.836 1.50 -1SU C27 C13 C9 119.614 1.50 -1SU C4 C13 C9 120.549 1.50 -1SU N30 C15 C10 120.834 3.00 -1SU N30 C15 C18 120.646 2.30 -1SU C10 C15 C18 118.520 1.59 -1SU O34 C17 C6 120.246 3.00 -1SU O34 C17 C11 119.537 2.02 -1SU C6 C17 C11 120.217 1.50 -1SU N29 C20 S39 108.216 3.00 -1SU N29 C20 N31 128.892 3.00 -1SU S39 C20 N31 122.892 3.00 -1SU N31 C21 O32 123.120 1.50 -1SU N31 C21 C25 114.149 1.50 -1SU O32 C21 C25 122.731 1.50 -1SU C26 C22 O33 121.626 1.50 -1SU C26 C22 N30 115.363 1.82 -1SU O33 C22 N30 123.023 1.50 -1SU C23 C24 C25 60.870 1.50 -1SU C23 C24 H7 117.759 1.50 -1SU C23 C24 H8 117.759 1.50 -1SU C25 C24 H7 117.683 1.50 -1SU C25 C24 H8 117.683 1.50 -1SU H7 C24 H8 114.868 1.50 -1SU C12 C26 C22 112.097 1.50 -1SU C12 C26 H9 109.288 1.50 -1SU C12 C26 H10 109.288 1.50 -1SU C22 C26 H9 109.174 1.50 -1SU C22 C26 H10 109.174 1.50 -1SU H9 C26 H10 108.049 1.50 -1SU C11 C1 N28 177.968 1.50 -1SU C4 C2 C3 120.065 1.50 -1SU C4 C2 H11 119.967 1.50 -1SU C3 C2 H11 119.967 1.50 -1SU C2 C3 C12 120.463 1.50 -1SU C2 C3 H12 119.866 1.50 -1SU C12 C3 H12 119.671 1.50 -1SU C13 C9 C12 121.818 1.50 -1SU C13 C9 H13 119.973 1.50 -1SU C12 C9 H13 118.208 1.50 -1SU C17 C11 C1 118.970 1.58 -1SU C17 C11 C19 119.819 1.50 -1SU C1 C11 C19 121.211 2.65 -1SU C9 C12 C3 118.014 1.50 -1SU C9 C12 C26 120.598 1.50 -1SU C3 C12 C26 121.387 1.50 -1SU C5 C14 C19 121.070 1.92 -1SU C5 C14 N29 129.840 1.50 -1SU C19 C14 N29 109.090 1.50 -1SU C10 C16 O34 119.045 3.00 -1SU C10 C16 C7 121.990 1.50 -1SU O34 C16 C7 118.966 3.00 -1SU C15 C18 F35 118.345 1.50 -1SU C15 C18 C8 121.730 1.82 -1SU F35 C18 C8 119.925 1.50 -1SU C11 C19 C14 119.153 3.00 -1SU C11 C19 S39 132.631 3.00 -1SU C14 C19 S39 108.216 3.00 -1SU C24 C23 C25 60.870 1.50 -1SU C24 C23 H14 117.759 1.50 -1SU C24 C23 H15 117.759 1.50 -1SU C25 C23 H14 117.683 1.50 -1SU C25 C23 H15 117.683 1.50 -1SU H14 C23 H15 114.868 1.50 -1SU C21 C25 C23 117.574 1.59 -1SU C21 C25 C24 117.574 1.59 -1SU C21 C25 H16 115.904 1.65 -1SU C23 C25 C24 58.261 1.50 -1SU C23 C25 H16 116.898 1.50 -1SU C24 C25 H16 116.898 1.50 -1SU F36 C27 F37 105.974 1.50 -1SU F36 C27 F38 105.974 1.50 -1SU F36 C27 C13 112.813 1.50 -1SU F37 C27 F38 105.974 1.50 -1SU F37 C27 C13 112.813 1.50 -1SU F38 C27 C13 112.813 1.50 -1SU C14 N29 C20 106.262 1.50 -1SU C22 N30 C15 125.900 2.46 -1SU C22 N30 H17 118.772 3.00 -1SU C15 N30 H17 115.329 1.50 -1SU C20 N31 C21 124.962 2.96 -1SU C20 N31 H18 117.165 2.70 -1SU C21 N31 H18 117.873 2.44 -1SU C16 O34 C17 118.469 2.57 -1SU C19 S39 C20 108.216 3.00 +1SU C13 C4 C2 119.162 1.50 +1SU C13 C4 H1 120.641 1.50 +1SU C2 C4 H1 120.197 1.50 +1SU C6 C5 C14 119.702 1.50 +1SU C6 C5 H2 120.420 1.50 +1SU C14 C5 H2 119.879 1.50 +1SU C17 C6 C5 121.256 1.50 +1SU C17 C6 H3 119.619 1.50 +1SU C5 C6 H3 119.124 1.50 +1SU C16 C7 C8 119.249 1.50 +1SU C16 C7 H4 120.435 1.50 +1SU C8 C7 H4 120.315 1.50 +1SU C18 C8 C7 118.688 1.50 +1SU C18 C8 H5 120.594 1.50 +1SU C7 C8 H5 120.727 1.50 +1SU C15 C10 C16 119.697 1.50 +1SU C15 C10 H6 119.733 1.50 +1SU C16 C10 H6 120.570 1.50 +1SU C27 C13 C4 119.854 1.50 +1SU C27 C13 C9 119.663 1.50 +1SU C4 C13 C9 120.482 1.50 +1SU N30 C15 C10 121.810 3.00 +1SU N30 C15 C18 119.889 3.00 +1SU C10 C15 C18 118.302 2.52 +1SU O34 C17 C6 120.378 3.00 +1SU O34 C17 C11 119.429 3.00 +1SU C6 C17 C11 120.193 1.50 +1SU N29 C20 S39 116.696 1.50 +1SU N29 C20 N31 121.255 1.98 +1SU S39 C20 N31 122.049 2.15 +1SU N31 C21 O32 123.317 2.04 +1SU N31 C21 C25 113.961 1.50 +1SU O32 C21 C25 122.722 1.50 +1SU C26 C22 O33 122.018 1.50 +1SU C26 C22 N30 114.600 1.50 +1SU O33 C22 N30 123.381 1.50 +1SU C23 C24 C25 60.798 1.50 +1SU C23 C24 H7 117.797 2.46 +1SU C23 C24 H8 117.797 2.46 +1SU C25 C24 H7 117.689 1.50 +1SU C25 C24 H8 117.689 1.50 +1SU H7 C24 H8 114.685 3.00 +1SU C12 C26 C22 112.562 1.50 +1SU C12 C26 H9 109.234 1.50 +1SU C12 C26 H10 109.234 1.50 +1SU C22 C26 H9 109.047 1.50 +1SU C22 C26 H10 109.047 1.50 +1SU H9 C26 H10 107.963 1.50 +1SU C11 C1 N28 180.000 3.00 +1SU C4 C2 C3 120.123 1.50 +1SU C4 C2 H11 119.938 1.50 +1SU C3 C2 H11 119.938 1.50 +1SU C2 C3 C12 120.575 1.50 +1SU C2 C3 H12 119.812 1.50 +1SU C12 C3 H12 119.613 1.50 +1SU C13 C9 C12 121.705 1.54 +1SU C13 C9 H13 120.012 1.50 +1SU C12 C9 H13 118.283 1.50 +1SU C17 C11 C1 121.260 1.69 +1SU C17 C11 C19 118.624 2.03 +1SU C1 C11 C19 120.116 1.63 +1SU C9 C12 C3 117.953 1.50 +1SU C9 C12 C26 120.671 1.50 +1SU C3 C12 C26 121.376 1.50 +1SU C5 C14 C19 120.104 1.50 +1SU C5 C14 N29 127.035 1.50 +1SU C19 C14 N29 112.861 1.50 +1SU C10 C16 O34 119.288 3.00 +1SU C10 C16 C7 121.694 1.50 +1SU O34 C16 C7 119.018 3.00 +1SU C15 C18 F35 118.005 1.50 +1SU C15 C18 C8 122.362 1.50 +1SU F35 C18 C8 119.633 1.50 +1SU C11 C19 C14 120.122 3.00 +1SU C11 C19 S39 131.264 3.00 +1SU C14 C19 S39 108.615 1.50 +1SU C24 C23 C25 60.798 1.50 +1SU C24 C23 H14 117.797 2.46 +1SU C24 C23 H15 117.797 2.46 +1SU C25 C23 H14 117.689 1.50 +1SU C25 C23 H15 117.689 1.50 +1SU H14 C23 H15 114.685 3.00 +1SU C21 C25 C23 117.728 2.36 +1SU C21 C25 C24 117.728 2.36 +1SU C21 C25 H16 115.968 1.92 +1SU C23 C25 C24 58.404 1.50 +1SU C23 C25 H16 116.910 1.50 +1SU C24 C25 H16 116.910 1.50 +1SU F36 C27 F37 105.767 3.00 +1SU F36 C27 F38 105.767 3.00 +1SU F36 C27 C13 112.985 1.80 +1SU F37 C27 F38 105.767 3.00 +1SU F37 C27 C13 112.985 1.80 +1SU F38 C27 C13 112.985 1.80 +1SU C14 N29 C20 109.108 1.50 +1SU C22 N30 C15 126.140 3.00 +1SU C22 N30 H17 117.543 3.00 +1SU C15 N30 H17 116.317 1.95 +1SU C20 N31 C21 124.130 1.50 +1SU C20 N31 H18 117.684 3.00 +1SU C21 N31 H18 118.186 3.00 +1SU C16 O34 C17 118.073 3.00 +1SU C19 S39 C20 92.720 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -269,41 +333,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1SU const_67 C3 C2 C4 C13 0.000 10.0 2 -1SU const_43 C27 C13 C4 C2 180.000 10.0 2 -1SU sp2_sp3_22 O32 C21 C25 C24 180.000 10.0 6 -1SU sp2_sp3_19 N31 C21 C25 C24 0.000 10.0 6 -1SU sp2_sp3_16 N30 C22 C26 H9 180.000 10.0 6 -1SU sp2_sp2_3 O33 C22 N30 C15 0.000 5.0 2 -1SU sp3_sp3_23 H7 C24 C25 C21 180.000 10.0 3 -1SU sp2_sp3_10 C3 C12 C26 H9 -30.000 10.0 6 -1SU const_75 C16 C7 C8 C18 0.000 10.0 2 -1SU const_57 C4 C2 C3 C12 0.000 10.0 2 -1SU const_55 C26 C12 C3 C2 180.000 10.0 2 -1SU const_51 C26 C12 C9 C13 180.000 10.0 2 -1SU const_35 C1 C11 C19 C14 180.000 10.0 2 -1SU const_21 C14 C5 C6 C17 0.000 10.0 2 -1SU const_73 N29 C14 C5 C6 180.000 10.0 2 -1SU const_37 C5 C14 C19 C11 0.000 10.0 2 -1SU const_64 C5 C14 N29 C20 180.000 10.0 2 -1SU sp2_sp2_11 C6 C17 O34 C16 180.000 5.0 2 -1SU const_66 C11 C19 S39 C20 180.000 10.0 2 -1SU sp3_sp3_12 C24 C23 C25 H16 180.000 10.0 3 -1SU const_27 O34 C17 C6 C5 180.000 10.0 2 -1SU const_sp2_sp2_3 O34 C16 C7 C8 180.000 5.0 2 -1SU const_77 H4 C7 C8 C18 180.000 10.0 2 -1SU const_19 F35 C18 C8 C7 180.000 10.0 2 -1SU const_sp2_sp2_6 C15 C10 C16 O34 180.000 5.0 2 -1SU const_10 C16 C10 C15 N30 180.000 10.0 2 -1SU const_47 C27 C13 C9 C12 180.000 10.0 2 -1SU sp2_sp3_3 C4 C13 C27 F38 30.000 10.0 6 -1SU const_16 N30 C15 C18 F35 0.000 10.0 2 -1SU sp2_sp2_7 C18 C15 N30 C22 0.000 5.0 2 -1SU const_32 C1 C11 C17 O34 0.000 10.0 2 -1SU const_71 C19 C14 C5 C6 0.000 10.0 2 -1SU const_62 N31 C20 N29 C14 180.000 10.0 2 -1SU sp2_sp2_15 S39 C20 N31 C21 0.000 5.0 2 -1SU sp2_sp2_14 N29 C20 N31 H18 0.000 5.0 2 +1SU const_0 C3 C2 C4 C13 0.000 0.0 1 +1SU const_1 C27 C13 C4 C2 180.000 0.0 1 +1SU sp2_sp3_1 N31 C21 C25 C23 120.000 20.0 6 +1SU sp2_sp2_1 O32 C21 N31 C20 0.000 5.0 2 +1SU sp2_sp3_2 O33 C22 C26 C12 120.000 20.0 6 +1SU sp2_sp2_2 C26 C22 N30 C15 180.000 5.0 2 +1SU sp3_sp3_1 C23 C24 C25 H16 60.000 10.0 3 +1SU sp2_sp3_3 C9 C12 C26 C22 -90.000 20.0 6 +1SU const_2 C4 C2 C3 C12 0.000 0.0 1 +1SU const_3 C26 C12 C3 C2 180.000 0.0 1 +1SU const_4 C26 C12 C9 C13 180.000 0.0 1 +1SU const_5 C1 C11 C19 C14 180.000 0.0 1 +1SU const_6 C14 C5 C6 C17 0.000 0.0 1 +1SU const_7 C19 C14 C5 C6 0.000 0.0 1 +1SU const_8 C5 C14 C19 C11 0.000 0.0 1 +1SU const_9 C5 C14 N29 C20 180.000 0.0 1 +1SU sp2_sp2_3 C10 C16 O34 C17 180.000 5.0 2 +1SU const_10 C11 C19 S39 C20 180.000 0.0 1 +1SU sp3_sp3_2 C24 C23 C25 C21 -60.000 10.0 3 +1SU const_11 O34 C17 C6 C5 180.000 0.0 1 +1SU const_12 O34 C16 C7 C8 180.000 0.0 1 +1SU const_13 C16 C7 C8 C18 0.000 0.0 1 +1SU const_14 F35 C18 C8 C7 180.000 0.0 1 +1SU const_15 C15 C10 C16 O34 180.000 0.0 1 +1SU const_16 C16 C10 C15 N30 180.000 0.0 1 +1SU const_17 C27 C13 C9 C12 180.000 0.0 1 +1SU sp2_sp3_4 C4 C13 C27 F36 150.000 20.0 6 +1SU const_18 N30 C15 C18 F35 0.000 0.0 1 +1SU sp2_sp2_4 C10 C15 N30 C22 180.000 5.0 2 +1SU const_19 C1 C11 C17 O34 0.000 0.0 1 +1SU sp2_sp2_5 C6 C17 O34 C16 180.000 5.0 2 +1SU const_20 N31 C20 N29 C14 180.000 0.0 1 +1SU sp2_sp2_6 N29 C20 N31 C21 180.000 5.0 2 +1SU const_21 N31 C20 S39 C19 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -312,86 +376,127 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1SU chir_1 C25 C21 C23 C24 both -1SU chir_2 C27 F36 F37 F38 both +1SU chir_1 C25 C21 C23 C24 both +1SU chir_2 C27 F36 F37 F38 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1SU plan-1 C1 0.020 -1SU plan-1 C11 0.020 -1SU plan-1 C14 0.020 -1SU plan-1 C17 0.020 -1SU plan-1 C19 0.020 -1SU plan-1 C20 0.020 -1SU plan-1 C5 0.020 -1SU plan-1 C6 0.020 -1SU plan-1 H2 0.020 -1SU plan-1 H3 0.020 -1SU plan-1 N29 0.020 -1SU plan-1 N31 0.020 -1SU plan-1 O34 0.020 -1SU plan-1 S39 0.020 -1SU plan-2 C12 0.020 -1SU plan-2 C13 0.020 -1SU plan-2 C2 0.020 -1SU plan-2 C26 0.020 -1SU plan-2 C27 0.020 -1SU plan-2 C3 0.020 -1SU plan-2 C4 0.020 -1SU plan-2 C9 0.020 -1SU plan-2 H1 0.020 -1SU plan-2 H11 0.020 -1SU plan-2 H12 0.020 -1SU plan-2 H13 0.020 -1SU plan-3 C10 0.020 -1SU plan-3 C15 0.020 -1SU plan-3 C16 0.020 -1SU plan-3 C18 0.020 -1SU plan-3 C7 0.020 -1SU plan-3 C8 0.020 -1SU plan-3 F35 0.020 -1SU plan-3 H4 0.020 -1SU plan-3 H5 0.020 -1SU plan-3 H6 0.020 -1SU plan-3 N30 0.020 -1SU plan-3 O34 0.020 -1SU plan-4 C21 0.020 -1SU plan-4 C25 0.020 -1SU plan-4 N31 0.020 -1SU plan-4 O32 0.020 -1SU plan-5 C22 0.020 -1SU plan-5 C26 0.020 -1SU plan-5 N30 0.020 -1SU plan-5 O33 0.020 -1SU plan-6 C15 0.020 -1SU plan-6 C22 0.020 -1SU plan-6 H17 0.020 -1SU plan-6 N30 0.020 -1SU plan-7 C20 0.020 -1SU plan-7 C21 0.020 -1SU plan-7 H18 0.020 -1SU plan-7 N31 0.020 +1SU plan-1 C12 0.020 +1SU plan-1 C13 0.020 +1SU plan-1 C2 0.020 +1SU plan-1 C26 0.020 +1SU plan-1 C27 0.020 +1SU plan-1 C3 0.020 +1SU plan-1 C4 0.020 +1SU plan-1 C9 0.020 +1SU plan-1 H1 0.020 +1SU plan-1 H11 0.020 +1SU plan-1 H12 0.020 +1SU plan-1 H13 0.020 +1SU plan-2 C1 0.020 +1SU plan-2 C11 0.020 +1SU plan-2 C14 0.020 +1SU plan-2 C17 0.020 +1SU plan-2 C19 0.020 +1SU plan-2 C5 0.020 +1SU plan-2 C6 0.020 +1SU plan-2 H2 0.020 +1SU plan-2 H3 0.020 +1SU plan-2 N29 0.020 +1SU plan-2 O34 0.020 +1SU plan-2 S39 0.020 +1SU plan-3 C11 0.020 +1SU plan-3 C14 0.020 +1SU plan-3 C19 0.020 +1SU plan-3 C20 0.020 +1SU plan-3 C5 0.020 +1SU plan-3 N29 0.020 +1SU plan-3 N31 0.020 +1SU plan-3 S39 0.020 +1SU plan-4 C10 0.020 +1SU plan-4 C15 0.020 +1SU plan-4 C16 0.020 +1SU plan-4 C18 0.020 +1SU plan-4 C7 0.020 +1SU plan-4 C8 0.020 +1SU plan-4 F35 0.020 +1SU plan-4 H4 0.020 +1SU plan-4 H5 0.020 +1SU plan-4 H6 0.020 +1SU plan-4 N30 0.020 +1SU plan-4 O34 0.020 +1SU plan-5 C21 0.020 +1SU plan-5 C25 0.020 +1SU plan-5 N31 0.020 +1SU plan-5 O32 0.020 +1SU plan-6 C22 0.020 +1SU plan-6 C26 0.020 +1SU plan-6 N30 0.020 +1SU plan-6 O33 0.020 +1SU plan-7 C15 0.020 +1SU plan-7 C22 0.020 +1SU plan-7 H17 0.020 +1SU plan-7 N30 0.020 +1SU plan-8 C20 0.020 +1SU plan-8 C21 0.020 +1SU plan-8 H18 0.020 +1SU plan-8 N31 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1SU ring-1 C4 YES +1SU ring-1 C13 YES +1SU ring-1 C2 YES +1SU ring-1 C3 YES +1SU ring-1 C9 YES +1SU ring-1 C12 YES +1SU ring-2 C24 NO +1SU ring-2 C23 NO +1SU ring-2 C25 NO +1SU ring-3 C5 YES +1SU ring-3 C6 YES +1SU ring-3 C17 YES +1SU ring-3 C11 YES +1SU ring-3 C14 YES +1SU ring-3 C19 YES +1SU ring-4 C20 YES +1SU ring-4 C14 YES +1SU ring-4 C19 YES +1SU ring-4 N29 YES +1SU ring-4 S39 YES +1SU ring-5 C7 YES +1SU ring-5 C8 YES +1SU ring-5 C10 YES +1SU ring-5 C15 YES +1SU ring-5 C16 YES +1SU ring-5 C18 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1SU SMILES ACDLabs 12.01 FC(F)(F)c1cccc(c1)CC(=O)Nc5c(F)ccc(Oc2ccc3nc(sc3c2C#N)NC(=O)C4CC4)c5 -1SU InChI InChI 1.03 InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37) -1SU InChIKey InChI 1.03 OJFKUJDRGJSAQB-UHFFFAOYSA-N -1SU SMILES_CANONICAL CACTVS 3.370 Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc5cccc(c5)C(F)(F)F -1SU SMILES CACTVS 3.370 Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc5cccc(c5)C(F)(F)F -1SU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(cc(c1)C(F)(F)F)CC(=O)Nc2cc(ccc2F)Oc3ccc4c(c3C#N)sc(n4)NC(=O)C5CC5 -1SU SMILES "OpenEye OEToolkits" 1.7.6 c1cc(cc(c1)C(F)(F)F)CC(=O)Nc2cc(ccc2F)Oc3ccc4c(c3C#N)sc(n4)NC(=O)C5CC5 +1SU SMILES ACDLabs 12.01 "FC(F)(F)c1cccc(c1)CC(=O)Nc5c(F)ccc(Oc2ccc3nc(sc3c2C#N)NC(=O)C4CC4)c5" +1SU InChI InChI 1.03 "InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)" +1SU InChIKey InChI 1.03 OJFKUJDRGJSAQB-UHFFFAOYSA-N +1SU SMILES_CANONICAL CACTVS 3.370 "Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc5cccc(c5)C(F)(F)F" +1SU SMILES CACTVS 3.370 "Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc5cccc(c5)C(F)(F)F" +1SU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)C(F)(F)F)CC(=O)Nc2cc(ccc2F)Oc3ccc4c(c3C#N)sc(n4)NC(=O)C5CC5" +1SU SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)C(F)(F)F)CC(=O)Nc2cc(ccc2F)Oc3ccc4c(c3C#N)sc(n4)NC(=O)C5CC5" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1SU acedrg 243 "dictionary generator" -1SU acedrg_database 11 "data source" -1SU rdkit 2017.03.2 "Chemoinformatics tool" -1SU refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1SU acedrg 326 "dictionary generator" +1SU acedrg_database 12 "data source" +1SU rdkit 2023.03.3 "Chemoinformatics tool" +1SU servalcat 0.4.120 'optimization tool' diff --git a/1/1SW.cif b/1/1SW.cif index 982b8a253..e5795ceaa 100644 --- a/1/1SW.cif +++ b/1/1SW.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,145 +7,208 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1SW 1SW N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide NON-POLYMER 56 39 . -# +1SW 1SW "N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide" NON-POLYMER 56 39 . + data_comp_1SW -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1SW F1 F F 0 48.021 -32.864 9.713 -1SW C2 C CR6 0 47.162 -33.909 9.606 -1SW C3 C CR16 0 46.244 -34.148 10.603 -1SW C4 C CR16 0 45.373 -35.222 10.482 -1SW C5 C CR6 0 45.436 -36.024 9.357 -1SW O6 O O2 0 44.612 -37.125 9.151 -1SW C7 C CR6 0 43.273 -37.253 9.532 -1SW C8 C CR16 0 42.372 -36.189 9.490 -1SW C9 C CR16 0 41.061 -36.340 9.861 -1SW C10 C CR56 0 40.595 -37.593 10.284 -1SW N11 N NRD5 0 39.296 -37.927 10.694 -1SW C12 C CR5 0 39.169 -39.195 11.035 -1SW N13 N NH1 0 37.984 -39.763 11.475 -1SW C14 C C 0 37.694 -41.047 11.849 -1SW O15 O O 0 38.541 -41.873 12.168 -1SW C16 C CH1 0 36.254 -41.359 11.874 -1SW C17 C CH2 0 35.782 -42.563 11.103 -1SW C18 C CH2 0 35.475 -41.213 10.594 -1SW S19 S S2 0 40.624 -40.006 10.863 -1SW C20 C CR56 0 41.468 -38.680 10.328 -1SW C21 C CR6 0 42.811 -38.524 9.951 -1SW C22 C CSP 0 43.726 -39.636 9.988 -1SW N23 N NSP 0 44.461 -40.521 9.995 -1SW C24 C CR16 0 46.363 -35.789 8.362 -1SW C25 C CR6 0 47.243 -34.716 8.475 -1SW N26 N NH1 0 48.182 -34.466 7.457 -1SW C27 C C 0 47.896 -34.118 6.157 -1SW O28 O O 0 46.780 -34.230 5.660 -1SW N29 N NH1 0 48.983 -33.629 5.469 -1SW C30 C CR6 0 49.168 -33.652 4.067 -1SW C31 C CR16 0 50.210 -34.368 3.487 -1SW C32 C CR16 0 50.365 -34.371 2.107 -1SW C33 C CR16 0 49.490 -33.668 1.293 -1SW C34 C CR6 0 48.450 -32.947 1.873 -1SW C35 C CR16 0 48.285 -32.941 3.261 -1SW C36 C CT 0 47.489 -32.185 1.017 -1SW F37 F F 0 48.015 -31.779 -0.136 -1SW F38 F F 0 46.416 -32.900 0.693 -1SW F39 F F 0 47.026 -31.082 1.600 -1SW H1 H H 0 46.208 -33.590 11.360 -1SW H2 H H 0 44.738 -35.395 11.156 -1SW H3 H H 0 42.669 -35.339 9.210 -1SW H4 H H 0 40.475 -35.605 9.830 -1SW H5 H H 0 37.318 -39.190 11.524 -1SW H6 H H 0 35.782 -41.151 12.710 -1SW H7 H H 0 36.450 -43.085 10.627 -1SW H8 H H 0 35.050 -43.082 11.480 -1SW H9 H H 0 35.955 -40.907 9.805 -1SW H10 H H 0 34.555 -40.903 10.658 -1SW H11 H H 0 46.402 -36.343 7.601 -1SW H12 H H 0 49.029 -34.561 7.679 -1SW H13 H H 0 49.620 -33.244 5.938 -1SW H14 H H 0 50.811 -34.850 4.031 -1SW H15 H H 0 51.074 -34.858 1.720 -1SW H16 H H 0 49.609 -33.681 0.356 -1SW H17 H H 0 47.579 -32.460 3.658 +1SW F1 F1 F F 0 48.189 -32.896 9.737 +1SW C2 C2 C CR6 0 47.260 -33.877 9.641 +1SW C3 C3 C CR16 0 46.411 -34.106 10.696 +1SW C4 C4 C CR16 0 45.474 -35.117 10.592 +1SW C5 C5 C CR6 0 45.375 -35.828 9.414 +1SW O6 O6 O O 0 44.500 -36.892 9.218 +1SW C7 C7 C CR6 0 43.183 -37.080 9.644 +1SW C8 C8 C CR16 0 42.326 -36.045 9.990 +1SW C9 C9 C CR16 0 41.037 -36.282 10.401 +1SW C10 C10 C CR56 0 40.571 -37.589 10.507 +1SW N11 N11 N N20 0 39.293 -37.969 10.921 +1SW C12 C12 C CR5 0 39.160 -39.259 10.924 +1SW N13 N13 N NH1 0 37.952 -39.810 11.303 +1SW C14 C14 C C 0 37.651 -41.143 11.429 +1SW O15 O15 O O 0 38.450 -42.053 11.242 +1SW C16 C16 C CH1 0 36.252 -41.407 11.833 +1SW C17 C17 C CH2 0 35.539 -42.666 11.406 +1SW C18 C18 C CH2 0 35.256 -41.402 10.700 +1SW S19 S19 S S2 0 40.572 -40.146 10.406 +1SW C20 C20 C CR56 0 41.427 -38.658 10.178 +1SW C21 C21 C CR6 0 42.748 -38.404 9.743 +1SW C22 C22 C CSP 0 43.616 -39.499 9.410 +1SW N23 N23 N NSP 0 44.306 -40.371 9.147 +1SW C24 C24 C CR16 0 46.261 -35.625 8.387 +1SW C25 C25 C CR6 0 47.233 -34.627 8.479 +1SW N26 N26 N NH1 0 48.129 -34.269 7.447 +1SW C27 C27 C C 0 47.991 -34.478 6.087 +1SW O28 O28 O O 0 46.916 -34.758 5.565 +1SW N29 N29 N NH1 0 49.125 -34.208 5.347 +1SW C30 C30 C CR6 0 49.264 -33.868 3.978 +1SW C31 C31 C CR16 0 50.459 -34.180 3.343 +1SW C32 C32 C CR16 0 50.633 -33.894 2.003 +1SW C33 C33 C CR16 0 49.622 -33.317 1.265 +1SW C34 C34 C CR6 0 48.419 -33.014 1.885 +1SW C35 C35 C CR16 0 48.230 -33.315 3.229 +1SW C36 C36 C CT 0 47.298 -32.393 1.119 +1SW F37 F37 F F 0 47.658 -31.799 -0.009 +1SW F38 F38 F F 0 46.368 -33.267 0.779 +1SW F39 F39 F F 0 46.664 -31.440 1.785 +1SW H1 H1 H H 0 46.472 -33.588 11.480 +1SW H2 H2 H H 0 44.878 -35.284 11.301 +1SW H3 H3 H H 0 42.620 -35.153 9.914 +1SW H4 H4 H H 0 40.468 -35.562 10.622 +1SW H5 H5 H H 0 37.328 -39.226 11.479 +1SW H6 H6 H H 0 35.964 -40.997 12.683 +1SW H7 H7 H H 0 36.079 -43.362 10.988 +1SW H8 H8 H H 0 34.845 -43.014 11.996 +1SW H9 H9 H H 0 34.393 -40.976 10.857 +1SW H10 H10 H H 0 35.600 -41.300 9.793 +1SW H11 H11 H H 0 46.194 -36.138 7.605 +1SW H12 H12 H H 0 48.852 -33.859 7.726 +1SW H13 H13 H H 0 49.882 -34.264 5.787 +1SW H14 H14 H H 0 51.160 -34.575 3.833 +1SW H15 H15 H H 0 51.455 -34.097 1.588 +1SW H16 H16 H H 0 49.757 -33.127 0.350 +1SW H17 H17 H H 0 47.416 -33.098 3.645 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1SW F1 F(C[6a]C[6a]2) +1SW C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(F){1|C<3>,2|H<1>} +1SW C3 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|N<3>,1|O<2>} +1SW C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|F<1>,1|H<1>} +1SW C5 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,1|H<1>,1|N<3>} +1SW O6 O(C[6a]C[6a]2)2 +1SW C7 C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(OC[6a]){1|C<3>,1|H<1>,1|S<2>} +1SW C8 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|N<2>} +1SW C9 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|O<2>,1|S<2>,2|C<3>} +1SW C10 C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<2>,1|C<3>,1|H<1>,1|N<3>} +1SW N11 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>} +1SW C12 C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>} +1SW N13 N(C[5a]N[5a]S[5a])(CC[3]O)(H) +1SW C14 C(C[3]C[3]2H)(NC[5a]H)(O) +1SW O15 O(CC[3]N) +1SW C16 C[3](C[3]C[3]HH)2(CNO)(H) +1SW C17 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +1SW C18 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +1SW S19 S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|C<2>,2|C<3>} +1SW C20 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(S[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>,1|O<2>} +1SW C21 C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(CN){1|H<1>,1|N<2>,2|C<3>} +1SW C22 C(C[6a]C[5a,6a]C[6a])(N) +1SW N23 N(CC[6a]) +1SW C24 C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|C<3>,1|F<1>,1|H<1>} +1SW C25 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(NCH){1|C<3>,1|H<1>,1|O<2>} +1SW N26 N(C[6a]C[6a]2)(CNO)(H) +1SW C27 C(NC[6a]H)2(O) +1SW O28 O(CNN) +1SW N29 N(C[6a]C[6a]2)(CNO)(H) +1SW C30 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|C<4>,1|H<1>} +1SW C31 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +1SW C32 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<3>} +1SW C33 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +1SW C34 C[6a](C[6a]C[6a]H)2(CF3){1|C<3>,1|H<1>,1|N<3>} +1SW C35 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +1SW C36 C(C[6a]C[6a]2)(F)3 +1SW F37 F(CC[6a]FF) +1SW F38 F(CC[6a]FF) +1SW F39 F(CC[6a]FF) +1SW H1 H(C[6a]C[6a]2) +1SW H2 H(C[6a]C[6a]2) +1SW H3 H(C[6a]C[6a]2) +1SW H4 H(C[6a]C[5a,6a]C[6a]) +1SW H5 H(NC[5a]C) +1SW H6 H(C[3]C[3]2C) +1SW H7 H(C[3]C[3]2H) +1SW H8 H(C[3]C[3]2H) +1SW H9 H(C[3]C[3]2H) +1SW H10 H(C[3]C[3]2H) +1SW H11 H(C[6a]C[6a]2) +1SW H12 H(NC[6a]C) +1SW H13 H(NC[6a]C) +1SW H14 H(C[6a]C[6a]2) +1SW H15 H(C[6a]C[6a]2) +1SW H16 H(C[6a]C[6a]2) +1SW H17 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1SW C36 F37 SINGLE n 1.329 0.0183 1.329 0.0183 -1SW C36 F38 SINGLE n 1.329 0.0183 1.329 0.0183 -1SW C36 F39 SINGLE n 1.329 0.0183 1.329 0.0183 -1SW C34 C36 SINGLE n 1.491 0.0100 1.491 0.0100 -1SW C33 C34 DOUBLE y 1.386 0.0100 1.386 0.0100 -1SW C32 C33 SINGLE y 1.380 0.0131 1.380 0.0131 -1SW C34 C35 SINGLE y 1.392 0.0100 1.392 0.0100 -1SW C31 C32 DOUBLE y 1.381 0.0144 1.381 0.0144 -1SW C30 C35 DOUBLE y 1.388 0.0100 1.388 0.0100 -1SW C30 C31 SINGLE y 1.388 0.0100 1.388 0.0100 -1SW N29 C30 SINGLE n 1.412 0.0105 1.412 0.0105 -1SW C27 N29 SINGLE n 1.371 0.0114 1.371 0.0114 -1SW C27 O28 DOUBLE n 1.225 0.0102 1.225 0.0102 -1SW N26 C27 SINGLE n 1.371 0.0114 1.371 0.0114 -1SW C25 N26 SINGLE n 1.406 0.0100 1.406 0.0100 -1SW C24 C25 SINGLE y 1.390 0.0100 1.390 0.0100 -1SW C5 C24 DOUBLE y 1.377 0.0110 1.377 0.0110 -1SW C2 C25 DOUBLE y 1.385 0.0129 1.385 0.0129 -1SW C5 O6 SINGLE n 1.387 0.0100 1.387 0.0100 -1SW O6 C7 SINGLE n 1.391 0.0127 1.391 0.0127 -1SW C4 C5 SINGLE y 1.377 0.0108 1.377 0.0108 -1SW C7 C8 DOUBLE y 1.388 0.0123 1.388 0.0123 -1SW C8 C9 SINGLE y 1.366 0.0100 1.366 0.0100 -1SW C7 C21 SINGLE y 1.405 0.0200 1.405 0.0200 -1SW F1 C2 SINGLE n 1.357 0.0110 1.357 0.0110 -1SW C2 C3 SINGLE y 1.372 0.0100 1.372 0.0100 -1SW C9 C10 DOUBLE y 1.396 0.0100 1.396 0.0100 -1SW C21 C22 SINGLE n 1.439 0.0100 1.439 0.0100 -1SW C20 C21 DOUBLE y 1.395 0.0199 1.395 0.0199 -1SW C22 N23 TRIPLE n 1.149 0.0200 1.149 0.0200 -1SW C10 C20 SINGLE y 1.385 0.0119 1.385 0.0119 -1SW C10 N11 SINGLE y 1.391 0.0100 1.391 0.0100 -1SW S19 C20 SINGLE y 1.695 0.0200 1.695 0.0200 -1SW N11 C12 DOUBLE y 1.300 0.0172 1.300 0.0172 -1SW C3 C4 DOUBLE y 1.383 0.0100 1.383 0.0100 -1SW C12 S19 SINGLE y 1.695 0.0200 1.695 0.0200 -1SW C12 N13 SINGLE n 1.367 0.0190 1.367 0.0190 -1SW C14 O15 DOUBLE n 1.225 0.0100 1.225 0.0100 -1SW N13 C14 SINGLE n 1.358 0.0138 1.358 0.0138 -1SW C17 C18 SINGLE n 1.476 0.0137 1.476 0.0137 -1SW C16 C18 SINGLE n 1.505 0.0106 1.505 0.0106 -1SW C14 C16 SINGLE n 1.472 0.0100 1.472 0.0100 -1SW C16 C17 SINGLE n 1.505 0.0106 1.505 0.0106 -1SW C3 H1 SINGLE n 1.082 0.0130 0.941 0.0159 -1SW C4 H2 SINGLE n 1.082 0.0130 0.942 0.0110 -1SW C8 H3 SINGLE n 1.082 0.0130 0.943 0.0200 -1SW C9 H4 SINGLE n 1.082 0.0130 0.940 0.0191 -1SW N13 H5 SINGLE n 1.016 0.0100 0.878 0.0200 -1SW C16 H6 SINGLE n 1.089 0.0100 0.982 0.0185 -1SW C17 H7 SINGLE n 1.089 0.0100 0.973 0.0200 -1SW C17 H8 SINGLE n 1.089 0.0100 0.973 0.0200 -1SW C18 H9 SINGLE n 1.089 0.0100 0.973 0.0200 -1SW C18 H10 SINGLE n 1.089 0.0100 0.973 0.0200 -1SW C24 H11 SINGLE n 1.082 0.0130 0.942 0.0200 -1SW N26 H12 SINGLE n 1.016 0.0100 0.879 0.0200 -1SW N29 H13 SINGLE n 1.016 0.0100 0.879 0.0200 -1SW C31 H14 SINGLE n 1.082 0.0130 0.943 0.0178 -1SW C32 H15 SINGLE n 1.082 0.0130 0.943 0.0185 -1SW C33 H16 SINGLE n 1.082 0.0130 0.944 0.0174 -1SW C35 H17 SINGLE n 1.082 0.0130 0.942 0.0139 +1SW C36 F37 SINGLE n 1.323 0.0200 1.323 0.0200 +1SW C36 F38 SINGLE n 1.323 0.0200 1.323 0.0200 +1SW C36 F39 SINGLE n 1.323 0.0200 1.323 0.0200 +1SW C34 C36 SINGLE n 1.488 0.0103 1.488 0.0103 +1SW C33 C34 DOUBLE y 1.386 0.0100 1.386 0.0100 +1SW C32 C33 SINGLE y 1.379 0.0116 1.379 0.0116 +1SW C34 C35 SINGLE y 1.389 0.0100 1.389 0.0100 +1SW C31 C32 DOUBLE y 1.381 0.0100 1.381 0.0100 +1SW C30 C35 DOUBLE y 1.387 0.0100 1.387 0.0100 +1SW C30 C31 SINGLE y 1.387 0.0100 1.387 0.0100 +1SW N29 C30 SINGLE n 1.410 0.0100 1.410 0.0100 +1SW C27 N29 SINGLE n 1.370 0.0123 1.370 0.0123 +1SW C27 O28 DOUBLE n 1.225 0.0119 1.225 0.0119 +1SW N26 C27 SINGLE n 1.370 0.0123 1.370 0.0123 +1SW C25 N26 SINGLE n 1.406 0.0100 1.406 0.0100 +1SW C24 C25 SINGLE y 1.393 0.0100 1.393 0.0100 +1SW C5 C24 DOUBLE y 1.373 0.0100 1.373 0.0100 +1SW C2 C25 DOUBLE y 1.381 0.0106 1.381 0.0106 +1SW C5 O6 SINGLE n 1.383 0.0137 1.383 0.0137 +1SW O6 C7 SINGLE n 1.388 0.0141 1.388 0.0141 +1SW C4 C5 SINGLE y 1.378 0.0128 1.378 0.0128 +1SW C7 C8 DOUBLE y 1.384 0.0100 1.384 0.0100 +1SW C8 C9 SINGLE y 1.375 0.0100 1.375 0.0100 +1SW C7 C21 SINGLE y 1.397 0.0100 1.397 0.0100 +1SW F1 C2 SINGLE n 1.355 0.0120 1.355 0.0120 +1SW C2 C3 SINGLE y 1.373 0.0100 1.373 0.0100 +1SW C9 C10 DOUBLE y 1.394 0.0100 1.394 0.0100 +1SW C21 C22 SINGLE n 1.436 0.0100 1.436 0.0100 +1SW C20 C21 DOUBLE y 1.413 0.0122 1.413 0.0122 +1SW C22 N23 TRIPLE n 1.143 0.0100 1.143 0.0100 +1SW C10 C20 SINGLE y 1.401 0.0156 1.401 0.0156 +1SW C10 N11 SINGLE y 1.391 0.0109 1.391 0.0109 +1SW S19 C20 SINGLE y 1.736 0.0119 1.736 0.0119 +1SW N11 C12 DOUBLE y 1.296 0.0100 1.296 0.0100 +1SW C3 C4 DOUBLE y 1.383 0.0100 1.383 0.0100 +1SW C12 S19 SINGLE y 1.748 0.0100 1.748 0.0100 +1SW C12 N13 SINGLE n 1.374 0.0102 1.374 0.0102 +1SW C14 O15 DOUBLE n 1.224 0.0100 1.224 0.0100 +1SW N13 C14 SINGLE n 1.358 0.0130 1.358 0.0130 +1SW C17 C18 SINGLE n 1.484 0.0200 1.484 0.0200 +1SW C16 C18 SINGLE n 1.507 0.0101 1.507 0.0101 +1SW C14 C16 SINGLE n 1.475 0.0100 1.475 0.0100 +1SW C16 C17 SINGLE n 1.507 0.0101 1.507 0.0101 +1SW C3 H1 SINGLE n 1.085 0.0150 0.942 0.0164 +1SW C4 H2 SINGLE n 1.085 0.0150 0.941 0.0113 +1SW C8 H3 SINGLE n 1.085 0.0150 0.943 0.0194 +1SW C9 H4 SINGLE n 1.085 0.0150 0.944 0.0124 +1SW N13 H5 SINGLE n 1.013 0.0120 0.867 0.0200 +1SW C16 H6 SINGLE n 1.092 0.0100 0.987 0.0177 +1SW C17 H7 SINGLE n 1.092 0.0100 0.975 0.0200 +1SW C17 H8 SINGLE n 1.092 0.0100 0.975 0.0200 +1SW C18 H9 SINGLE n 1.092 0.0100 0.975 0.0200 +1SW C18 H10 SINGLE n 1.092 0.0100 0.975 0.0200 +1SW C24 H11 SINGLE n 1.085 0.0150 0.940 0.0192 +1SW N26 H12 SINGLE n 1.013 0.0120 0.874 0.0200 +1SW N29 H13 SINGLE n 1.013 0.0120 0.874 0.0200 +1SW C31 H14 SINGLE n 1.085 0.0150 0.942 0.0189 +1SW C32 H15 SINGLE n 1.085 0.0150 0.943 0.0184 +1SW C33 H16 SINGLE n 1.085 0.0150 0.944 0.0143 +1SW C35 H17 SINGLE n 1.085 0.0150 0.941 0.0133 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -154,106 +216,107 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1SW C25 C2 F1 118.345 1.50 -1SW C25 C2 C3 121.730 1.82 -1SW F1 C2 C3 119.925 1.50 -1SW C2 C3 C4 118.758 1.50 -1SW C2 C3 H1 120.592 1.50 -1SW C4 C3 H1 120.650 1.50 -1SW C5 C4 C3 119.304 1.50 -1SW C5 C4 H2 120.354 1.50 -1SW C3 C4 H2 120.342 1.50 -1SW C24 C5 O6 119.045 3.00 -1SW C24 C5 C4 121.990 1.50 -1SW O6 C5 C4 118.966 3.00 -1SW C5 O6 C7 118.469 2.57 -1SW O6 C7 C8 120.246 3.00 -1SW O6 C7 C21 119.537 2.02 -1SW C8 C7 C21 120.217 1.50 -1SW C7 C8 C9 121.275 1.50 -1SW C7 C8 H3 119.639 1.50 -1SW C9 C8 H3 119.086 1.50 -1SW C8 C9 C10 118.466 1.50 -1SW C8 C9 H4 120.730 1.50 -1SW C10 C9 H4 120.804 1.50 -1SW C9 C10 C20 121.070 1.92 -1SW C9 C10 N11 129.840 1.50 -1SW C20 C10 N11 109.090 1.50 -1SW C10 N11 C12 106.262 1.50 -1SW N11 C12 S19 108.216 3.00 -1SW N11 C12 N13 128.892 3.00 -1SW S19 C12 N13 122.892 3.00 -1SW C12 N13 C14 124.962 2.96 -1SW C12 N13 H5 117.165 2.70 -1SW C14 N13 H5 117.873 2.44 -1SW O15 C14 N13 123.120 1.50 -1SW O15 C14 C16 122.731 1.50 -1SW N13 C14 C16 114.149 1.50 -1SW C18 C16 C14 117.574 1.59 -1SW C18 C16 C17 58.261 1.50 -1SW C18 C16 H6 116.898 1.50 -1SW C14 C16 C17 117.574 1.59 -1SW C14 C16 H6 115.904 1.65 -1SW C17 C16 H6 116.898 1.50 -1SW C18 C17 C16 60.870 1.50 -1SW C18 C17 H7 117.759 1.50 -1SW C18 C17 H8 117.759 1.50 -1SW C16 C17 H7 117.683 1.50 -1SW C16 C17 H8 117.683 1.50 -1SW H7 C17 H8 114.868 1.50 -1SW C17 C18 C16 60.870 1.50 -1SW C17 C18 H9 117.759 1.50 -1SW C17 C18 H10 117.759 1.50 -1SW C16 C18 H9 117.683 1.50 -1SW C16 C18 H10 117.683 1.50 -1SW H9 C18 H10 114.868 1.50 -1SW C20 S19 C12 108.216 3.00 -1SW C21 C20 C10 119.153 3.00 -1SW C21 C20 S19 132.631 3.00 -1SW C10 C20 S19 108.216 3.00 -1SW C7 C21 C22 118.970 1.58 -1SW C7 C21 C20 119.819 1.50 -1SW C22 C21 C20 121.211 2.65 -1SW C21 C22 N23 177.968 1.50 -1SW C25 C24 C5 119.698 1.50 -1SW C25 C24 H11 119.549 1.50 -1SW C5 C24 H11 120.753 1.50 -1SW N26 C25 C24 120.834 3.00 -1SW N26 C25 C2 120.646 2.30 -1SW C24 C25 C2 118.520 1.59 -1SW C27 N26 C25 126.436 2.10 -1SW C27 N26 H12 116.993 1.80 -1SW C25 N26 H12 116.571 2.05 -1SW N29 C27 O28 123.894 1.50 -1SW N29 C27 N26 112.213 1.51 -1SW O28 C27 N26 123.894 1.50 -1SW C30 N29 C27 126.621 1.86 -1SW C30 N29 H13 116.583 1.97 -1SW C27 N29 H13 116.797 1.80 -1SW C35 C30 C31 119.673 1.50 -1SW C35 C30 N29 119.944 3.00 -1SW C31 C30 N29 120.383 3.00 -1SW C32 C31 C30 119.909 1.50 -1SW C32 C31 H14 120.112 1.50 -1SW C30 C31 H14 119.979 1.50 -1SW C33 C32 C31 120.562 1.50 -1SW C33 C32 H15 119.815 1.50 -1SW C31 C32 H15 119.623 1.50 -1SW C34 C33 C32 119.195 1.50 -1SW C34 C33 H16 120.622 1.50 -1SW C32 C33 H16 120.183 1.50 -1SW C36 C34 C33 119.933 1.50 -1SW C36 C34 C35 119.090 1.50 -1SW C33 C34 C35 120.972 1.50 -1SW C34 C35 C30 119.687 1.50 -1SW C34 C35 H17 120.334 1.50 -1SW C30 C35 H17 119.978 1.50 -1SW F37 C36 F38 105.974 1.50 -1SW F37 C36 F39 105.974 1.50 -1SW F37 C36 C34 112.813 1.50 -1SW F38 C36 F39 105.974 1.50 -1SW F38 C36 C34 112.813 1.50 -1SW F39 C36 C34 112.813 1.50 +1SW C25 C2 F1 118.005 1.50 +1SW C25 C2 C3 122.362 1.50 +1SW F1 C2 C3 119.633 1.50 +1SW C2 C3 C4 118.688 1.50 +1SW C2 C3 H1 120.594 1.50 +1SW C4 C3 H1 120.727 1.50 +1SW C5 C4 C3 119.249 1.50 +1SW C5 C4 H2 120.435 1.50 +1SW C3 C4 H2 120.315 1.50 +1SW C24 C5 O6 119.288 3.00 +1SW C24 C5 C4 121.694 1.50 +1SW O6 C5 C4 119.018 3.00 +1SW C5 O6 C7 118.073 3.00 +1SW O6 C7 C8 120.378 3.00 +1SW O6 C7 C21 119.429 3.00 +1SW C8 C7 C21 120.193 1.50 +1SW C7 C8 C9 121.256 1.50 +1SW C7 C8 H3 119.619 1.50 +1SW C9 C8 H3 119.124 1.50 +1SW C8 C9 C10 119.702 1.50 +1SW C8 C9 H4 120.420 1.50 +1SW C10 C9 H4 119.879 1.50 +1SW C9 C10 C20 120.104 1.50 +1SW C9 C10 N11 127.035 1.50 +1SW C20 C10 N11 112.861 1.50 +1SW C10 N11 C12 109.108 1.50 +1SW N11 C12 S19 116.696 1.50 +1SW N11 C12 N13 121.255 1.98 +1SW S19 C12 N13 122.049 2.15 +1SW C12 N13 C14 124.130 1.50 +1SW C12 N13 H5 117.684 3.00 +1SW C14 N13 H5 118.186 3.00 +1SW O15 C14 N13 123.317 2.04 +1SW O15 C14 C16 122.722 1.50 +1SW N13 C14 C16 113.961 1.50 +1SW C18 C16 C14 117.728 2.36 +1SW C18 C16 C17 58.404 1.50 +1SW C18 C16 H6 116.910 1.50 +1SW C14 C16 C17 117.728 2.36 +1SW C14 C16 H6 115.968 1.92 +1SW C17 C16 H6 116.910 1.50 +1SW C18 C17 C16 60.798 1.50 +1SW C18 C17 H7 117.797 2.46 +1SW C18 C17 H8 117.797 2.46 +1SW C16 C17 H7 117.689 1.50 +1SW C16 C17 H8 117.689 1.50 +1SW H7 C17 H8 114.685 3.00 +1SW C17 C18 C16 60.798 1.50 +1SW C17 C18 H9 117.797 2.46 +1SW C17 C18 H10 117.797 2.46 +1SW C16 C18 H9 117.689 1.50 +1SW C16 C18 H10 117.689 1.50 +1SW H9 C18 H10 114.685 3.00 +1SW C20 S19 C12 92.720 1.50 +1SW C21 C20 C10 120.122 3.00 +1SW C21 C20 S19 131.264 3.00 +1SW C10 C20 S19 108.615 1.50 +1SW C7 C21 C22 121.260 1.69 +1SW C7 C21 C20 118.624 2.03 +1SW C22 C21 C20 120.116 1.63 +1SW C21 C22 N23 180.000 3.00 +1SW C25 C24 C5 119.697 1.50 +1SW C25 C24 H11 119.733 1.50 +1SW C5 C24 H11 120.570 1.50 +1SW N26 C25 C24 122.186 3.00 +1SW N26 C25 C2 119.513 2.60 +1SW C24 C25 C2 118.302 2.52 +1SW C27 N26 C25 126.771 1.50 +1SW C27 N26 H12 117.421 3.00 +1SW C25 N26 H12 115.808 3.00 +1SW N29 C27 O28 123.853 1.50 +1SW N29 C27 N26 112.293 2.61 +1SW O28 C27 N26 123.853 1.50 +1SW C30 N29 C27 126.550 3.00 +1SW C30 N29 H13 116.645 3.00 +1SW C27 N29 H13 116.805 3.00 +1SW C35 C30 C31 119.663 1.50 +1SW C35 C30 N29 120.082 3.00 +1SW C31 C30 N29 120.255 3.00 +1SW C32 C31 C30 119.854 1.50 +1SW C32 C31 H14 120.165 1.50 +1SW C30 C31 H14 119.980 1.50 +1SW C33 C32 C31 120.566 1.50 +1SW C33 C32 H15 119.814 1.50 +1SW C31 C32 H15 119.621 1.50 +1SW C34 C33 C32 119.214 1.50 +1SW C34 C33 H16 120.615 1.50 +1SW C32 C33 H16 120.171 1.50 +1SW C36 C34 C33 119.938 1.50 +1SW C36 C34 C35 119.177 1.50 +1SW C33 C34 C35 120.885 1.50 +1SW C34 C35 C30 119.817 1.50 +1SW C34 C35 H17 120.266 1.50 +1SW C30 C35 H17 119.918 1.50 +1SW F37 C36 F38 105.767 3.00 +1SW F37 C36 F39 105.767 3.00 +1SW F37 C36 C34 112.985 1.80 +1SW F38 C36 F39 105.767 3.00 +1SW F38 C36 C34 112.985 1.80 +1SW F39 C36 C34 112.985 1.80 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -264,41 +327,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1SW const_10 N13 C12 N11 C10 180.000 10.0 2 -1SW sp2_sp2_23 S19 C12 N13 C14 0.000 5.0 2 -1SW const_sp2_sp2_8 N13 C12 S19 C20 180.000 5.0 2 -1SW sp2_sp3_7 O15 C14 C16 C17 0.000 10.0 6 -1SW sp2_sp3_10 N13 C14 C16 C17 180.000 10.0 6 -1SW sp3_sp3_25 H6 C16 C17 C18 -60.000 10.0 3 -1SW sp3_sp3_1 C14 C16 C18 C17 60.000 10.0 3 -1SW const_sp2_sp2_6 C21 C20 S19 C12 180.000 5.0 2 -1SW const_24 C10 C20 C21 C22 180.000 10.0 2 -1SW other_tor_1 N23 C22 C21 C7 90.000 10.0 1 -1SW const_32 C5 C24 C25 N26 180.000 10.0 2 -1SW const_79 C20 C10 N11 C12 0.000 10.0 2 -1SW const_34 H11 C24 C25 N26 0.000 10.0 2 -1SW sp2_sp2_15 C2 C25 N26 C27 0.000 5.0 2 -1SW sp2_sp2_11 O28 C27 N26 C25 0.000 5.0 2 -1SW sp2_sp2_9 N29 C27 N26 C25 180.000 5.0 2 -1SW sp2_sp2_3 C31 C30 N29 C27 0.000 5.0 2 -1SW sp2_sp2_1 C35 C30 N29 C27 180.000 5.0 2 -1SW const_51 C33 C34 C35 C30 0.000 10.0 2 -1SW const_45 H1 C3 C4 C5 180.000 10.0 2 -1SW const_65 H14 C31 C32 C33 180.000 10.0 2 -1SW const_61 H15 C32 C33 C34 180.000 10.0 2 -1SW const_58 H16 C33 C34 C36 0.000 10.0 2 -1SW const_55 C32 C33 C34 C35 0.000 10.0 2 -1SW sp2_sp3_3 C33 C34 C36 F39 30.000 10.0 6 -1SW const_42 H2 C4 C5 O6 0.000 10.0 2 -1SW const_38 H11 C24 C5 O6 0.000 10.0 2 -1SW sp2_sp2_19 C8 C7 O6 C5 180.000 5.0 2 -1SW const_71 C20 C21 C7 C8 0.000 10.0 2 -1SW const_76 C25 C2 C3 H1 180.000 10.0 2 -1SW const_13 O6 C7 C8 C9 180.000 10.0 2 -1SW const_15 C7 C8 C9 C10 0.000 10.0 2 -1SW const_19 C20 C10 C9 C8 0.000 10.0 2 -1SW sp2_sp2_22 N11 C12 N13 H5 0.000 5.0 2 -1SW const_sp2_sp2_1 C9 C10 C20 C21 0.000 5.0 2 +1SW const_0 N13 C12 N11 C10 180.000 0.0 1 +1SW sp2_sp2_1 N11 C12 N13 C14 180.000 5.0 2 +1SW const_1 N13 C12 S19 C20 180.000 0.0 1 +1SW sp2_sp2_2 O15 C14 N13 C12 0.000 5.0 2 +1SW sp2_sp3_1 O15 C14 C16 C18 120.000 20.0 6 +1SW sp3_sp3_1 C14 C16 C17 H7 180.000 10.0 3 +1SW sp3_sp3_2 C14 C16 C18 C17 60.000 10.0 3 +1SW const_2 C21 C20 S19 C12 180.000 0.0 1 +1SW const_3 C10 C20 C21 C22 180.000 0.0 1 +1SW const_4 F1 C2 C3 C4 180.000 0.0 1 +1SW const_5 F1 C2 C25 N26 0.000 0.0 1 +1SW const_6 C5 C24 C25 N26 180.000 0.0 1 +1SW sp2_sp2_3 C24 C25 N26 C27 180.000 5.0 2 +1SW sp2_sp2_4 N29 C27 N26 C25 180.000 5.0 2 +1SW sp2_sp2_5 O28 C27 N29 C30 0.000 5.0 2 +1SW sp2_sp2_6 C35 C30 N29 C27 180.000 5.0 2 +1SW const_7 N29 C30 C31 C32 180.000 0.0 1 +1SW const_8 N29 C30 C35 C34 180.000 0.0 1 +1SW const_9 C2 C3 C4 C5 0.000 0.0 1 +1SW const_10 C30 C31 C32 C33 0.000 0.0 1 +1SW const_11 C31 C32 C33 C34 0.000 0.0 1 +1SW const_12 C32 C33 C34 C36 180.000 0.0 1 +1SW const_13 C36 C34 C35 C30 180.000 0.0 1 +1SW sp2_sp3_2 C33 C34 C36 F37 150.000 20.0 6 +1SW const_14 C3 C4 C5 O6 180.000 0.0 1 +1SW const_15 C25 C24 C5 O6 180.000 0.0 1 +1SW sp2_sp2_7 C24 C5 O6 C7 180.000 5.0 2 +1SW sp2_sp2_8 C8 C7 O6 C5 180.000 5.0 2 +1SW const_16 C22 C21 C7 O6 0.000 0.0 1 +1SW const_17 O6 C7 C8 C9 180.000 0.0 1 +1SW const_18 C7 C8 C9 C10 0.000 0.0 1 +1SW const_19 C20 C10 C9 C8 0.000 0.0 1 +1SW const_20 C9 C10 N11 C12 180.000 0.0 1 +1SW const_21 C9 C10 C20 C21 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -307,90 +370,131 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1SW chir_1 C16 C14 C18 C17 both -1SW chir_2 C36 F37 F38 F39 both +1SW chir_1 C16 C14 C18 C17 both +1SW chir_2 C36 F37 F38 F39 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1SW plan-1 C10 0.020 -1SW plan-1 C12 0.020 -1SW plan-1 C20 0.020 -1SW plan-1 C21 0.020 -1SW plan-1 C22 0.020 -1SW plan-1 C7 0.020 -1SW plan-1 C8 0.020 -1SW plan-1 C9 0.020 -1SW plan-1 H3 0.020 -1SW plan-1 H4 0.020 -1SW plan-1 N11 0.020 -1SW plan-1 N13 0.020 -1SW plan-1 O6 0.020 -1SW plan-1 S19 0.020 -1SW plan-2 C2 0.020 -1SW plan-2 C24 0.020 -1SW plan-2 C25 0.020 -1SW plan-2 C3 0.020 -1SW plan-2 C4 0.020 -1SW plan-2 C5 0.020 -1SW plan-2 F1 0.020 -1SW plan-2 H1 0.020 -1SW plan-2 H11 0.020 -1SW plan-2 H2 0.020 -1SW plan-2 N26 0.020 -1SW plan-2 O6 0.020 -1SW plan-3 C30 0.020 -1SW plan-3 C31 0.020 -1SW plan-3 C32 0.020 -1SW plan-3 C33 0.020 -1SW plan-3 C34 0.020 -1SW plan-3 C35 0.020 -1SW plan-3 C36 0.020 -1SW plan-3 H14 0.020 -1SW plan-3 H15 0.020 -1SW plan-3 H16 0.020 -1SW plan-3 H17 0.020 -1SW plan-3 N29 0.020 -1SW plan-4 C12 0.020 -1SW plan-4 C14 0.020 -1SW plan-4 H5 0.020 -1SW plan-4 N13 0.020 -1SW plan-5 C14 0.020 -1SW plan-5 C16 0.020 -1SW plan-5 N13 0.020 -1SW plan-5 O15 0.020 -1SW plan-6 C25 0.020 -1SW plan-6 C27 0.020 -1SW plan-6 H12 0.020 -1SW plan-6 N26 0.020 -1SW plan-7 C27 0.020 -1SW plan-7 N26 0.020 -1SW plan-7 N29 0.020 -1SW plan-7 O28 0.020 -1SW plan-8 C27 0.020 -1SW plan-8 C30 0.020 -1SW plan-8 H13 0.020 -1SW plan-8 N29 0.020 +1SW plan-1 C10 0.020 +1SW plan-1 C12 0.020 +1SW plan-1 C20 0.020 +1SW plan-1 C21 0.020 +1SW plan-1 C9 0.020 +1SW plan-1 N11 0.020 +1SW plan-1 N13 0.020 +1SW plan-1 S19 0.020 +1SW plan-2 C10 0.020 +1SW plan-2 C20 0.020 +1SW plan-2 C21 0.020 +1SW plan-2 C22 0.020 +1SW plan-2 C7 0.020 +1SW plan-2 C8 0.020 +1SW plan-2 C9 0.020 +1SW plan-2 H3 0.020 +1SW plan-2 H4 0.020 +1SW plan-2 N11 0.020 +1SW plan-2 O6 0.020 +1SW plan-2 S19 0.020 +1SW plan-3 C2 0.020 +1SW plan-3 C24 0.020 +1SW plan-3 C25 0.020 +1SW plan-3 C3 0.020 +1SW plan-3 C4 0.020 +1SW plan-3 C5 0.020 +1SW plan-3 F1 0.020 +1SW plan-3 H1 0.020 +1SW plan-3 H11 0.020 +1SW plan-3 H2 0.020 +1SW plan-3 N26 0.020 +1SW plan-3 O6 0.020 +1SW plan-4 C30 0.020 +1SW plan-4 C31 0.020 +1SW plan-4 C32 0.020 +1SW plan-4 C33 0.020 +1SW plan-4 C34 0.020 +1SW plan-4 C35 0.020 +1SW plan-4 C36 0.020 +1SW plan-4 H14 0.020 +1SW plan-4 H15 0.020 +1SW plan-4 H16 0.020 +1SW plan-4 H17 0.020 +1SW plan-4 N29 0.020 +1SW plan-5 C12 0.020 +1SW plan-5 C14 0.020 +1SW plan-5 H5 0.020 +1SW plan-5 N13 0.020 +1SW plan-6 C14 0.020 +1SW plan-6 C16 0.020 +1SW plan-6 N13 0.020 +1SW plan-6 O15 0.020 +1SW plan-7 C25 0.020 +1SW plan-7 C27 0.020 +1SW plan-7 H12 0.020 +1SW plan-7 N26 0.020 +1SW plan-8 C27 0.020 +1SW plan-8 N26 0.020 +1SW plan-8 N29 0.020 +1SW plan-8 O28 0.020 +1SW plan-9 C27 0.020 +1SW plan-9 C30 0.020 +1SW plan-9 H13 0.020 +1SW plan-9 N29 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1SW ring-1 C10 YES +1SW ring-1 N11 YES +1SW ring-1 C12 YES +1SW ring-1 S19 YES +1SW ring-1 C20 YES +1SW ring-2 C16 NO +1SW ring-2 C17 NO +1SW ring-2 C18 NO +1SW ring-3 C7 YES +1SW ring-3 C8 YES +1SW ring-3 C9 YES +1SW ring-3 C10 YES +1SW ring-3 C20 YES +1SW ring-3 C21 YES +1SW ring-4 C2 YES +1SW ring-4 C3 YES +1SW ring-4 C4 YES +1SW ring-4 C5 YES +1SW ring-4 C24 YES +1SW ring-4 C25 YES +1SW ring-5 C30 YES +1SW ring-5 C31 YES +1SW ring-5 C32 YES +1SW ring-5 C33 YES +1SW ring-5 C34 YES +1SW ring-5 C35 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1SW SMILES ACDLabs 12.01 FC(F)(F)c1cc(ccc1)NC(=O)Nc5c(F)ccc(Oc2ccc3nc(sc3c2C#N)NC(=O)C4CC4)c5 -1SW InChI InChI 1.03 InChI=1S/C26H17F4N5O3S/c27-18-7-6-16(11-20(18)33-24(37)32-15-3-1-2-14(10-15)26(28,29)30)38-21-9-8-19-22(17(21)12-31)39-25(34-19)35-23(36)13-4-5-13/h1-3,6-11,13H,4-5H2,(H2,32,33,37)(H,34,35,36) -1SW InChIKey InChI 1.03 IIKOGUBERFKZGT-UHFFFAOYSA-N -1SW SMILES_CANONICAL CACTVS 3.370 Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Nc5cccc(c5)C(F)(F)F -1SW SMILES CACTVS 3.370 Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Nc5cccc(c5)C(F)(F)F -1SW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(cc(c1)NC(=O)Nc2cc(ccc2F)Oc3ccc4c(c3C#N)sc(n4)NC(=O)C5CC5)C(F)(F)F -1SW SMILES "OpenEye OEToolkits" 1.7.6 c1cc(cc(c1)NC(=O)Nc2cc(ccc2F)Oc3ccc4c(c3C#N)sc(n4)NC(=O)C5CC5)C(F)(F)F +1SW SMILES ACDLabs 12.01 "FC(F)(F)c1cc(ccc1)NC(=O)Nc5c(F)ccc(Oc2ccc3nc(sc3c2C#N)NC(=O)C4CC4)c5" +1SW InChI InChI 1.03 "InChI=1S/C26H17F4N5O3S/c27-18-7-6-16(11-20(18)33-24(37)32-15-3-1-2-14(10-15)26(28,29)30)38-21-9-8-19-22(17(21)12-31)39-25(34-19)35-23(36)13-4-5-13/h1-3,6-11,13H,4-5H2,(H2,32,33,37)(H,34,35,36)" +1SW InChIKey InChI 1.03 IIKOGUBERFKZGT-UHFFFAOYSA-N +1SW SMILES_CANONICAL CACTVS 3.370 "Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Nc5cccc(c5)C(F)(F)F" +1SW SMILES CACTVS 3.370 "Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Nc5cccc(c5)C(F)(F)F" +1SW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)NC(=O)Nc2cc(ccc2F)Oc3ccc4c(c3C#N)sc(n4)NC(=O)C5CC5)C(F)(F)F" +1SW SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)NC(=O)Nc2cc(ccc2F)Oc3ccc4c(c3C#N)sc(n4)NC(=O)C5CC5)C(F)(F)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1SW acedrg 243 "dictionary generator" -1SW acedrg_database 11 "data source" -1SW rdkit 2017.03.2 "Chemoinformatics tool" -1SW refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1SW acedrg 326 "dictionary generator" +1SW acedrg_database 12 "data source" +1SW rdkit 2023.03.3 "Chemoinformatics tool" +1SW servalcat 0.4.120 'optimization tool' diff --git a/1/1TS.cif b/1/1TS.cif index 595031607..587a3cd74 100644 --- a/1/1TS.cif +++ b/1/1TS.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,194 +7,282 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1TS 1TS (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-2-[(3-chloro-4-methoxybenzene)sulfonamido]-3-{[(4-cyanophenyl)methyl]carbamoyl}propanoyl]pyrrolidine-2-carboxamide NON-POLYMER 81 47 . -# +1TS 1TS "(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-2-[(3-chloro-4-methoxybenzene)sulfonamido]-3-{[(4-cyanophenyl)methyl]carbamoyl}propanoyl]pyrrolidine-2-carboxamide" NON-POLYMER 81 47 . + data_comp_1TS -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1TS S8 S S3 0 16.993 -15.562 25.351 -1TS CL CL CL 0 18.366 -10.534 26.797 -1TS C35 C CR6 0 18.238 -14.347 25.636 -1TS C10 C CH3 0 21.733 -10.828 25.161 -1TS O9 O O2 0 21.116 -11.427 26.296 -1TS C5 C CR6 0 20.195 -12.402 26.072 -1TS O1 O O 0 17.614 -16.850 25.310 -1TS O10 O O 0 15.931 -15.328 26.281 -1TS C7 C CR16 0 19.578 -14.646 25.428 -1TS C3 C CR16 0 17.873 -13.075 26.052 -1TS C6 C CR16 0 20.549 -13.682 25.647 -1TS C4 C CR6 0 18.843 -12.115 26.270 -1TS C13 C C 0 17.690 -13.928 22.271 -1TS N11 N NT1 0 16.385 -15.283 23.877 -1TS O14 O O 0 17.167 -12.944 22.795 -1TS C15 C CH2 0 14.318 -19.085 22.143 -1TS C31 C CR6 0 14.295 -19.214 23.647 -1TS C32 C CR16 0 13.433 -18.433 24.408 -1TS C33 C CR16 0 13.403 -18.535 25.777 -1TS C44 C CR6 0 14.248 -19.428 26.424 -1TS C8 C CR16 0 15.120 -20.215 25.683 -1TS C9 C CR16 0 15.140 -20.103 24.302 -1TS C40 C CSP 0 14.221 -19.537 27.860 -1TS N63 N NSP 0 14.220 -19.615 29.008 -1TS C45 C CH1 0 17.222 -15.336 22.657 -1TS C12 C CH2 0 16.474 -16.016 21.500 -1TS C46 C C 0 16.124 -17.461 21.775 -1TS O22 O O 0 16.999 -18.258 22.109 -1TS N14 N NH1 0 14.835 -17.796 21.695 -1TS N15 N NR5 0 18.699 -13.792 21.390 -1TS C16 C CH1 0 19.001 -12.483 20.795 -1TS C17 C C 0 17.830 -11.949 19.965 -1TS O18 O O 0 17.414 -12.582 18.993 -1TS C34 C CH2 0 20.240 -12.742 19.924 -1TS C1 C CH2 0 20.814 -14.028 20.460 -1TS C2 C CH2 0 19.602 -14.828 20.859 -1TS N19 N NH1 0 17.236 -10.855 20.450 -1TS C20 C CH2 0 15.884 -10.463 20.058 -1TS C21 C CR6 0 14.830 -11.350 20.674 -1TS C26 C CR16 0 14.314 -11.068 21.933 -1TS C25 C CR16 0 13.351 -11.886 22.506 -1TS C24 C CR6 0 12.884 -13.011 21.832 -1TS C27 C C 0 11.854 -13.890 22.444 -1TS N29 N NH1 0 12.033 -14.483 23.578 -1TS N28 N NH2 0 10.697 -14.060 21.770 -1TS C23 C CR16 0 13.406 -13.297 20.573 -1TS C22 C CR16 0 14.368 -12.476 20.004 -1TS H110 H H 0 21.053 -10.420 24.599 -1TS H210 H H 0 22.208 -11.507 24.654 -1TS H310 H H 0 22.360 -10.147 25.456 -1TS H7 H H 0 19.834 -15.502 25.142 -1TS H3 H H 0 16.985 -12.871 26.186 -1TS H6 H H 0 21.457 -13.891 25.508 -1TS HN11 H H 0 15.587 -15.585 23.784 -1TS H115 H H 0 13.406 -19.196 21.801 -1TS H215 H H 0 14.869 -19.802 21.764 -1TS H32 H H 0 12.856 -17.825 23.976 -1TS H33 H H 0 12.810 -17.998 26.273 -1TS H8 H H 0 15.696 -20.823 26.113 -1TS H9 H H 0 15.733 -20.638 23.800 -1TS H45 H H 0 18.014 -15.885 22.865 -1TS H112 H H 0 17.030 -15.978 20.696 -1TS H212 H H 0 15.655 -15.511 21.319 -1TS HN14 H H 0 14.269 -17.227 21.349 -1TS H16 H H 0 19.228 -11.839 21.507 -1TS H134 H H 0 20.886 -12.009 20.013 -1TS H234 H H 0 20.001 -12.838 18.978 -1TS H11 H H 0 21.392 -13.859 21.234 -1TS H21 H H 0 21.331 -14.496 19.772 -1TS H12 H H 0 19.206 -15.283 20.087 -1TS H22 H H 0 19.829 -15.491 21.542 -1TS HN19 H H 0 17.659 -10.335 21.010 -1TS H120 H H 0 15.807 -10.499 19.081 -1TS H220 H H 0 15.727 -9.538 20.338 -1TS H26 H H 0 14.620 -10.309 22.402 -1TS H25 H H 0 13.011 -11.676 23.358 -1TS H129 H H 0 12.756 -14.349 23.952 -1TS H128 H H 0 10.569 -13.652 20.991 -1TS H228 H H 0 10.061 -14.581 22.106 -1TS H23 H H 0 13.103 -14.053 20.101 -1TS H22A H H 0 14.711 -12.683 19.151 +1TS S8 S8 S S3 0 -1.838 1.458 3.173 +1TS CL CL CL CL 0 -3.814 5.563 6.133 +1TS C35 C35 C CR6 0 -3.202 2.459 3.718 +1TS C10 C10 C CH3 0 -7.709 4.733 4.729 +1TS O9 O9 O O 0 -6.324 4.839 5.080 +1TS C5 C5 C CR6 0 -5.374 3.998 4.574 +1TS O1 O1 O O 0 -0.622 2.167 3.456 +1TS O10 O10 O O 0 -2.031 0.149 3.730 +1TS C7 C7 C CR16 0 -4.484 2.180 3.269 +1TS C3 C3 C CR16 0 -2.996 3.502 4.614 +1TS C6 C6 C CR16 0 -5.556 2.942 3.683 +1TS C4 C4 C CR6 0 -4.077 4.256 5.024 +1TS C13 C13 C C 0 0.328 1.094 0.604 +1TS N11 N11 N N31 0 -1.921 1.311 1.558 +1TS O14 O14 O O 0 0.327 2.185 0.037 +1TS C15 C15 C CH2 0 -3.745 -3.191 -0.036 +1TS C31 C31 C CR6 0 -4.290 -3.617 -1.379 +1TS C32 C32 C CR16 0 -5.493 -3.110 -1.858 +1TS C33 C33 C CR16 0 -5.988 -3.494 -3.079 +1TS C44 C44 C CR6 0 -5.282 -4.399 -3.856 +1TS C8 C8 C CR16 0 -4.080 -4.915 -3.400 +1TS C9 C9 C CR16 0 -3.591 -4.522 -2.169 +1TS C40 C40 C CSP 0 -5.798 -4.804 -5.138 +1TS N63 N63 N NSP 0 -6.207 -5.124 -6.156 +1TS C45 C45 C CH1 0 -1.032 0.398 0.809 +1TS C12 C12 C CH2 0 -1.585 -0.070 -0.557 +1TS C46 C46 C C 0 -2.832 -0.923 -0.449 +1TS O22 O22 O O 0 -3.947 -0.414 -0.637 +1TS N14 N14 N NH1 0 -2.664 -2.216 -0.156 +1TS N15 N15 N NH0 0 1.487 0.543 1.081 +1TS C16 C16 C CH1 0 2.769 1.166 0.721 +1TS C17 C17 C C 0 3.126 1.082 -0.764 +1TS O18 O18 O O 0 2.719 0.119 -1.416 +1TS C34 C34 C CH2 0 3.821 0.417 1.559 +1TS C1 C1 C CH2 0 3.026 -0.296 2.619 +1TS C2 C2 C CH2 0 1.727 -0.639 1.935 +1TS N19 N19 N NH1 0 3.889 2.056 -1.279 +1TS C20 C20 C CH2 0 4.368 2.051 -2.660 +1TS C21 C21 C CR6 0 5.432 1.010 -2.920 +1TS C26 C26 C CR16 0 5.181 -0.093 -3.724 +1TS C25 C25 C CR16 0 6.158 -1.046 -3.955 +1TS C24 C24 C CR6 0 7.428 -0.929 -3.383 +1TS C27 C27 C C 0 8.481 -1.970 -3.639 +1TS N29 N29 N N21 0 8.199 -2.982 -4.413 +1TS N28 N28 N NH2 0 9.735 -1.924 -3.108 +1TS C23 C23 C CR16 0 7.673 0.182 -2.572 +1TS C22 C22 C CR16 0 6.690 1.131 -2.347 +1TS H110 H110 H H 0 -7.812 4.854 3.771 +1TS H210 H210 H H 0 -8.213 5.419 5.196 +1TS H310 H310 H H 0 -8.044 3.858 4.984 +1TS H7 H7 H H 0 -4.624 1.475 2.667 +1TS H3 H3 H H 0 -2.136 3.709 4.941 +1TS H6 H6 H H 0 -6.415 2.737 3.358 +1TS HN11 HN11 H H 0 -2.713 1.415 1.213 +1TS H115 H115 H H 0 -4.467 -2.803 0.502 +1TS H215 H215 H H 0 -3.408 -3.981 0.439 +1TS H32 H32 H H 0 -5.978 -2.494 -1.334 +1TS H33 H33 H H 0 -6.806 -3.140 -3.386 +1TS H8 H8 H H 0 -3.595 -5.531 -3.924 +1TS H9 H9 H H 0 -2.772 -4.874 -1.859 +1TS H45 H45 H H 0 -0.915 -0.403 1.361 +1TS H112 H112 H H 0 -1.789 0.716 -1.102 +1TS H212 H212 H H 0 -0.893 -0.583 -1.021 +1TS HN14 HN14 H H 0 -1.845 -2.531 -0.017 +1TS H16 H16 H H 0 2.756 2.118 0.993 +1TS H134 H134 H H 0 4.326 -0.229 1.008 +1TS H234 H234 H H 0 4.459 1.048 1.967 +1TS H11 H11 H H 0 2.870 0.289 3.397 +1TS H21 H21 H H 0 3.490 -1.111 2.919 +1TS H12 H12 H H 0 1.011 -0.762 2.597 +1TS H22 H22 H H 0 1.810 -1.460 1.396 +1TS HN19 HN19 H H 0 4.134 2.752 -0.786 +1TS H120 H120 H H 0 4.734 2.938 -2.866 +1TS H220 H220 H H 0 3.604 1.896 -3.257 +1TS H26 H26 H H 0 4.331 -0.195 -4.122 +1TS H25 H25 H H 0 5.955 -1.781 -4.507 +1TS H129 H129 H H 0 8.828 -3.599 -4.563 +1TS H128 H128 H H 0 10.327 -2.561 -3.289 +1TS H228 H228 H H 0 10.006 -1.276 -2.574 +1TS H23 H23 H H 0 8.514 0.296 -2.170 +1TS H22A H22A H H 0 6.880 1.873 -1.795 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1TS S8 S(C[6a]C[6a]2)(NCH)(O)2 +1TS CL Cl(C[6a]C[6a]2) +1TS C35 C[6a](C[6a]C[6a]H)2(SNOO){1|Cl<1>,1|C<3>,1|H<1>} +1TS C10 C(OC[6a])(H)3 +1TS O9 O(C[6a]C[6a]2)(CH3) +1TS C5 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +1TS O1 O(SC[6a]NO) +1TS O10 O(SC[6a]NO) +1TS C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>} +1TS C3 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>} +1TS C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|Cl<1>,1|C<3>,1|S<4>} +1TS C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(Cl){1|C<3>,1|H<1>,1|S<4>} +1TS C13 C(N[5]C[5]2)(CCHN)(O) +1TS N11 N(SC[6a]OO)(CCCH)(H) +1TS O14 O(CN[5]C) +1TS C15 C(C[6a]C[6a]2)(NCH)(H)2 +1TS C31 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +1TS C32 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +1TS C33 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +1TS C44 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +1TS C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +1TS C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +1TS C40 C(C[6a]C[6a]2)(N) +1TS N63 N(CC[6a]) +1TS C45 C(CN[5]O)(CCHH)(NHS)(H) +1TS C12 C(CCHN)(CNO)(H)2 +1TS C46 C(CCHH)(NCH)(O) +1TS O22 O(CCN) +1TS N14 N(CC[6a]HH)(CCO)(H) +1TS N15 N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>} +1TS C16 C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>} +1TS C17 C(C[5]C[5]N[5]H)(NCH)(O) +1TS O18 O(CC[5]N) +1TS C34 C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>} +1TS C1 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|H<1>,2|C<3>} +1TS C2 C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>} +1TS N19 N(CC[6a]HH)(CC[5]O)(H) +1TS C20 C(C[6a]C[6a]2)(NCH)(H)2 +1TS C21 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +1TS C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +1TS C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +1TS C24 C[6a](C[6a]C[6a]H)2(CNN){1|C<3>,2|H<1>} +1TS C27 C(C[6a]C[6a]2)(NHH)(NH) +1TS N29 N(CC[6a]N)(H) +1TS N28 N(CC[6a]N)(H)2 +1TS C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +1TS C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +1TS H110 H(CHHO) +1TS H210 H(CHHO) +1TS H310 H(CHHO) +1TS H7 H(C[6a]C[6a]2) +1TS H3 H(C[6a]C[6a]2) +1TS H6 H(C[6a]C[6a]2) +1TS HN11 H(NCS) +1TS H115 H(CC[6a]HN) +1TS H215 H(CC[6a]HN) +1TS H32 H(C[6a]C[6a]2) +1TS H33 H(C[6a]C[6a]2) +1TS H8 H(C[6a]C[6a]2) +1TS H9 H(C[6a]C[6a]2) +1TS H45 H(CCCN) +1TS H112 H(CCCH) +1TS H212 H(CCCH) +1TS HN14 H(NCC) +1TS H16 H(C[5]C[5]N[5]C) +1TS H134 H(C[5]C[5]2H) +1TS H234 H(C[5]C[5]2H) +1TS H11 H(C[5]C[5]2H) +1TS H21 H(C[5]C[5]2H) +1TS H12 H(C[5]C[5]N[5]H) +1TS H22 H(C[5]C[5]N[5]H) +1TS HN19 H(NCC) +1TS H120 H(CC[6a]HN) +1TS H220 H(CC[6a]HN) +1TS H26 H(C[6a]C[6a]2) +1TS H25 H(C[6a]C[6a]2) +1TS H129 H(NC) +1TS H128 H(NCH) +1TS H228 H(NCH) +1TS H23 H(C[6a]C[6a]2) +1TS H22A H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1TS C17 O18 DOUBLE n 1.231 0.0100 1.231 0.0100 -1TS N19 C20 SINGLE n 1.455 0.0191 1.455 0.0191 -1TS C20 C21 SINGLE n 1.508 0.0100 1.508 0.0100 -1TS C34 C1 SINGLE n 1.508 0.0200 1.508 0.0200 -1TS C16 C34 SINGLE n 1.533 0.0100 1.533 0.0100 -1TS C1 C2 SINGLE n 1.512 0.0163 1.512 0.0163 -1TS C17 N19 SINGLE n 1.332 0.0100 1.332 0.0100 -1TS C16 C17 SINGLE n 1.525 0.0113 1.525 0.0113 -1TS C21 C26 DOUBLE y 1.385 0.0100 1.385 0.0100 -1TS C21 C22 SINGLE y 1.385 0.0100 1.385 0.0100 -1TS N15 C2 SINGLE n 1.472 0.0100 1.472 0.0100 -1TS N15 C16 SINGLE n 1.463 0.0100 1.463 0.0100 -1TS C26 C25 SINGLE y 1.384 0.0100 1.384 0.0100 -1TS C46 O22 DOUBLE n 1.229 0.0102 1.229 0.0102 -1TS C12 C46 SINGLE n 1.508 0.0116 1.508 0.0116 -1TS C45 C12 SINGLE n 1.532 0.0125 1.532 0.0125 -1TS C23 C22 DOUBLE y 1.383 0.0100 1.383 0.0100 -1TS C46 N14 SINGLE n 1.329 0.0100 1.329 0.0100 -1TS C13 N15 SINGLE n 1.337 0.0100 1.337 0.0100 -1TS C15 N14 SINGLE n 1.455 0.0186 1.455 0.0186 -1TS C15 C31 SINGLE n 1.508 0.0100 1.508 0.0100 -1TS C25 C24 DOUBLE y 1.390 0.0100 1.390 0.0100 -1TS C13 C45 SINGLE n 1.529 0.0100 1.529 0.0100 -1TS C13 O14 DOUBLE n 1.227 0.0149 1.227 0.0149 -1TS C24 C23 SINGLE y 1.390 0.0100 1.390 0.0100 -1TS N11 C45 SINGLE n 1.476 0.0100 1.476 0.0100 -1TS C24 C27 SINGLE n 1.484 0.0100 1.484 0.0100 -1TS C31 C32 DOUBLE y 1.386 0.0100 1.386 0.0100 -1TS C31 C9 SINGLE y 1.386 0.0100 1.386 0.0100 -1TS C32 C33 SINGLE y 1.369 0.0100 1.369 0.0100 -1TS S8 N11 SINGLE n 1.617 0.0119 1.617 0.0119 -1TS C27 N28 SINGLE n 1.347 0.0152 1.347 0.0152 -1TS C27 N29 DOUBLE n 1.287 0.0200 1.287 0.0200 -1TS C7 C6 SINGLE y 1.381 0.0100 1.381 0.0100 -1TS C5 C6 DOUBLE y 1.389 0.0100 1.389 0.0100 -1TS C35 C7 DOUBLE y 1.384 0.0100 1.384 0.0100 -1TS C10 O9 SINGLE n 1.424 0.0117 1.424 0.0117 -1TS S8 O1 DOUBLE n 1.431 0.0100 1.431 0.0100 -1TS C8 C9 DOUBLE y 1.383 0.0100 1.383 0.0100 -1TS O9 C5 SINGLE n 1.359 0.0100 1.359 0.0100 -1TS C5 C4 SINGLE y 1.392 0.0100 1.392 0.0100 -1TS C33 C44 DOUBLE y 1.386 0.0100 1.386 0.0100 -1TS S8 C35 SINGLE n 1.762 0.0100 1.762 0.0100 -1TS C35 C3 SINGLE y 1.384 0.0100 1.384 0.0100 -1TS S8 O10 DOUBLE n 1.431 0.0100 1.431 0.0100 -1TS C3 C4 DOUBLE y 1.380 0.0104 1.380 0.0104 -1TS CL C4 SINGLE n 1.733 0.0100 1.733 0.0100 -1TS C44 C8 SINGLE y 1.386 0.0100 1.386 0.0100 -1TS C44 C40 SINGLE n 1.441 0.0112 1.441 0.0112 -1TS C40 N63 TRIPLE n 1.149 0.0200 1.149 0.0200 -1TS C10 H110 SINGLE n 1.089 0.0100 0.971 0.0157 -1TS C10 H210 SINGLE n 1.089 0.0100 0.971 0.0157 -1TS C10 H310 SINGLE n 1.089 0.0100 0.971 0.0157 -1TS C7 H7 SINGLE n 1.082 0.0130 0.939 0.0200 -1TS C3 H3 SINGLE n 1.082 0.0130 0.921 0.0115 -1TS C6 H6 SINGLE n 1.082 0.0130 0.942 0.0170 -1TS N11 HN11 SINGLE n 1.036 0.0160 0.857 0.0200 -1TS C15 H115 SINGLE n 1.089 0.0100 0.980 0.0169 -1TS C15 H215 SINGLE n 1.089 0.0100 0.980 0.0169 -1TS C32 H32 SINGLE n 1.082 0.0130 0.943 0.0173 -1TS C33 H33 SINGLE n 1.082 0.0130 0.941 0.0168 -1TS C8 H8 SINGLE n 1.082 0.0130 0.941 0.0168 -1TS C9 H9 SINGLE n 1.082 0.0130 0.943 0.0173 -1TS C45 H45 SINGLE n 1.089 0.0100 0.988 0.0164 -1TS C12 H112 SINGLE n 1.089 0.0100 0.979 0.0159 -1TS C12 H212 SINGLE n 1.089 0.0100 0.979 0.0159 -1TS N14 HN14 SINGLE n 1.016 0.0100 0.873 0.0200 -1TS C16 H16 SINGLE n 1.089 0.0100 0.987 0.0200 -1TS C34 H134 SINGLE n 1.089 0.0100 0.981 0.0200 -1TS C34 H234 SINGLE n 1.089 0.0100 0.981 0.0200 -1TS C1 H11 SINGLE n 1.089 0.0100 0.980 0.0200 -1TS C1 H21 SINGLE n 1.089 0.0100 0.980 0.0200 -1TS C2 H12 SINGLE n 1.089 0.0100 0.980 0.0200 -1TS C2 H22 SINGLE n 1.089 0.0100 0.980 0.0200 -1TS N19 HN19 SINGLE n 1.016 0.0100 0.873 0.0200 -1TS C20 H120 SINGLE n 1.089 0.0100 0.980 0.0169 -1TS C20 H220 SINGLE n 1.089 0.0100 0.980 0.0169 -1TS C26 H26 SINGLE n 1.082 0.0130 0.943 0.0173 -1TS C25 H25 SINGLE n 1.082 0.0130 0.941 0.0168 -1TS N29 H129 SINGLE n 1.016 0.0100 0.823 0.0200 -1TS N28 H128 SINGLE n 1.016 0.0100 0.887 0.0200 -1TS N28 H228 SINGLE n 1.016 0.0100 0.887 0.0200 -1TS C23 H23 SINGLE n 1.082 0.0130 0.941 0.0168 -1TS C22 H22A SINGLE n 1.082 0.0130 0.943 0.0173 +1TS C17 O18 DOUBLE n 1.230 0.0100 1.230 0.0100 +1TS N19 C20 SINGLE n 1.459 0.0100 1.459 0.0100 +1TS C20 C21 SINGLE n 1.509 0.0100 1.509 0.0100 +1TS C34 C1 SINGLE n 1.509 0.0200 1.509 0.0200 +1TS C16 C34 SINGLE n 1.536 0.0100 1.536 0.0100 +1TS C1 C2 SINGLE n 1.515 0.0184 1.515 0.0184 +1TS C17 N19 SINGLE n 1.333 0.0102 1.333 0.0102 +1TS C16 C17 SINGLE n 1.524 0.0102 1.524 0.0102 +1TS C21 C26 DOUBLE y 1.389 0.0102 1.389 0.0102 +1TS C21 C22 SINGLE y 1.389 0.0102 1.389 0.0102 +1TS N15 C2 SINGLE n 1.472 0.0100 1.472 0.0100 +1TS N15 C16 SINGLE n 1.461 0.0100 1.461 0.0100 +1TS C26 C25 SINGLE y 1.384 0.0100 1.384 0.0100 +1TS C46 O22 DOUBLE n 1.234 0.0183 1.234 0.0183 +1TS C12 C46 SINGLE n 1.511 0.0100 1.511 0.0100 +1TS C45 C12 SINGLE n 1.537 0.0153 1.537 0.0153 +1TS C23 C22 DOUBLE y 1.384 0.0103 1.384 0.0103 +1TS C46 N14 SINGLE n 1.330 0.0100 1.330 0.0100 +1TS C13 N15 SINGLE n 1.343 0.0121 1.343 0.0121 +1TS C15 N14 SINGLE n 1.457 0.0115 1.457 0.0115 +1TS C15 C31 SINGLE n 1.509 0.0100 1.509 0.0100 +1TS C25 C24 DOUBLE y 1.389 0.0132 1.389 0.0132 +1TS C13 C45 SINGLE n 1.526 0.0128 1.526 0.0128 +1TS C13 O14 DOUBLE n 1.222 0.0142 1.222 0.0142 +1TS C24 C23 SINGLE y 1.389 0.0132 1.389 0.0132 +1TS N11 C45 SINGLE n 1.473 0.0100 1.473 0.0100 +1TS C24 C27 SINGLE n 1.485 0.0118 1.485 0.0118 +1TS C31 C32 DOUBLE y 1.389 0.0100 1.389 0.0100 +1TS C31 C9 SINGLE y 1.389 0.0100 1.389 0.0100 +1TS C32 C33 SINGLE y 1.372 0.0100 1.372 0.0100 +1TS S8 N11 SINGLE n 1.621 0.0100 1.621 0.0100 +1TS C27 N28 SINGLE n 1.331 0.0200 1.331 0.0200 +1TS C27 N29 DOUBLE n 1.298 0.0115 1.298 0.0115 +1TS C7 C6 SINGLE y 1.379 0.0100 1.379 0.0100 +1TS C5 C6 DOUBLE y 1.386 0.0100 1.386 0.0100 +1TS C35 C7 DOUBLE y 1.387 0.0100 1.387 0.0100 +1TS C10 O9 SINGLE n 1.424 0.0142 1.424 0.0142 +1TS S8 O1 DOUBLE n 1.435 0.0100 1.435 0.0100 +1TS C8 C9 DOUBLE y 1.382 0.0100 1.382 0.0100 +1TS O9 C5 SINGLE n 1.356 0.0100 1.356 0.0100 +1TS C5 C4 SINGLE y 1.396 0.0100 1.396 0.0100 +1TS C33 C44 DOUBLE y 1.386 0.0113 1.386 0.0113 +1TS S8 C35 SINGLE n 1.775 0.0100 1.775 0.0100 +1TS C35 C3 SINGLE y 1.391 0.0100 1.391 0.0100 +1TS S8 O10 DOUBLE n 1.435 0.0100 1.435 0.0100 +1TS C3 C4 DOUBLE y 1.381 0.0100 1.381 0.0100 +1TS CL C4 SINGLE n 1.734 0.0100 1.734 0.0100 +1TS C44 C8 SINGLE y 1.386 0.0113 1.386 0.0113 +1TS C44 C40 SINGLE n 1.440 0.0107 1.440 0.0107 +1TS C40 N63 TRIPLE n 1.143 0.0104 1.143 0.0104 +1TS C10 H110 SINGLE n 1.092 0.0100 0.971 0.0159 +1TS C10 H210 SINGLE n 1.092 0.0100 0.971 0.0159 +1TS C10 H310 SINGLE n 1.092 0.0100 0.971 0.0159 +1TS C7 H7 SINGLE n 1.085 0.0150 0.937 0.0168 +1TS C3 H3 SINGLE n 1.085 0.0150 0.944 0.0200 +1TS C6 H6 SINGLE n 1.085 0.0150 0.942 0.0182 +1TS N11 HN11 SINGLE n 1.018 0.0520 0.869 0.0200 +1TS C15 H115 SINGLE n 1.092 0.0100 0.981 0.0141 +1TS C15 H215 SINGLE n 1.092 0.0100 0.981 0.0141 +1TS C32 H32 SINGLE n 1.085 0.0150 0.944 0.0143 +1TS C33 H33 SINGLE n 1.085 0.0150 0.943 0.0163 +1TS C8 H8 SINGLE n 1.085 0.0150 0.943 0.0163 +1TS C9 H9 SINGLE n 1.085 0.0150 0.944 0.0143 +1TS C45 H45 SINGLE n 1.092 0.0100 0.987 0.0200 +1TS C12 H112 SINGLE n 1.092 0.0100 0.978 0.0143 +1TS C12 H212 SINGLE n 1.092 0.0100 0.978 0.0143 +1TS N14 HN14 SINGLE n 1.013 0.0120 0.885 0.0200 +1TS C16 H16 SINGLE n 1.092 0.0100 0.990 0.0200 +1TS C34 H134 SINGLE n 1.092 0.0100 0.986 0.0200 +1TS C34 H234 SINGLE n 1.092 0.0100 0.986 0.0200 +1TS C1 H11 SINGLE n 1.092 0.0100 0.985 0.0200 +1TS C1 H21 SINGLE n 1.092 0.0100 0.985 0.0200 +1TS C2 H12 SINGLE n 1.092 0.0100 0.984 0.0200 +1TS C2 H22 SINGLE n 1.092 0.0100 0.984 0.0200 +1TS N19 HN19 SINGLE n 1.013 0.0120 0.885 0.0200 +1TS C20 H120 SINGLE n 1.092 0.0100 0.981 0.0141 +1TS C20 H220 SINGLE n 1.092 0.0100 0.981 0.0141 +1TS C26 H26 SINGLE n 1.085 0.0150 0.944 0.0143 +1TS C25 H25 SINGLE n 1.085 0.0150 0.942 0.0169 +1TS N29 H129 SINGLE n 1.013 0.0120 0.892 0.0200 +1TS N28 H128 SINGLE n 1.013 0.0120 0.887 0.0200 +1TS N28 H228 SINGLE n 1.013 0.0120 0.887 0.0200 +1TS C23 H23 SINGLE n 1.085 0.0150 0.942 0.0169 +1TS C22 H22A SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -203,150 +290,151 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1TS N11 S8 O1 106.820 1.50 -1TS N11 S8 C35 107.708 1.50 -1TS N11 S8 O10 106.820 1.50 -1TS O1 S8 C35 107.960 1.50 -1TS O1 S8 O10 119.599 1.50 -1TS C35 S8 O10 107.960 1.50 -1TS C7 C35 S8 119.986 1.50 -1TS C7 C35 C3 120.271 1.50 -1TS S8 C35 C3 119.743 1.50 -1TS O9 C10 H110 109.428 1.50 -1TS O9 C10 H210 109.428 1.50 -1TS O9 C10 H310 109.428 1.50 -1TS H110 C10 H210 109.509 1.50 -1TS H110 C10 H310 109.509 1.50 -1TS H210 C10 H310 109.509 1.50 -1TS C10 O9 C5 117.550 1.50 -1TS C6 C5 O9 123.065 3.00 -1TS C6 C5 C4 118.247 1.50 -1TS O9 C5 C4 118.688 1.50 -1TS C6 C7 C35 119.917 1.50 -1TS C6 C7 H7 119.817 1.50 -1TS C35 C7 H7 120.265 1.50 -1TS C35 C3 C4 120.331 1.50 -1TS C35 C3 H3 119.776 1.50 -1TS C4 C3 H3 119.893 1.50 -1TS C7 C6 C5 119.885 1.50 -1TS C7 C6 H6 120.148 1.50 -1TS C5 C6 H6 119.967 1.50 -1TS C5 C4 C3 121.349 1.50 -1TS C5 C4 CL 119.404 1.50 -1TS C3 C4 CL 119.247 1.50 -1TS N15 C13 C45 117.407 1.50 -1TS N15 C13 O14 121.351 1.50 -1TS C45 C13 O14 121.242 1.50 -1TS C45 N11 S8 121.275 1.50 -1TS C45 N11 HN11 110.942 3.00 -1TS S8 N11 HN11 111.495 3.00 -1TS N14 C15 C31 113.142 1.52 -1TS N14 C15 H115 108.921 1.50 -1TS N14 C15 H215 108.921 1.50 -1TS C31 C15 H115 109.073 1.50 -1TS C31 C15 H215 109.073 1.50 -1TS H115 C15 H215 107.860 1.50 -1TS C15 C31 C32 120.744 1.50 -1TS C15 C31 C9 120.744 1.50 -1TS C32 C31 C9 118.513 1.50 -1TS C31 C32 C33 120.926 1.50 -1TS C31 C32 H32 119.523 1.50 -1TS C33 C32 H32 119.551 1.50 -1TS C32 C33 C44 119.789 1.50 -1TS C32 C33 H33 119.843 1.50 -1TS C44 C33 H33 120.368 1.50 -1TS C33 C44 C8 120.058 1.50 -1TS C33 C44 C40 119.971 1.50 -1TS C8 C44 C40 119.971 1.50 -1TS C9 C8 C44 119.789 1.50 -1TS C9 C8 H8 119.843 1.50 -1TS C44 C8 H8 120.368 1.50 -1TS C31 C9 C8 120.926 1.50 -1TS C31 C9 H9 119.523 1.50 -1TS C8 C9 H9 119.551 1.50 -1TS C44 C40 N63 177.968 1.50 -1TS C12 C45 C13 111.511 2.91 -1TS C12 C45 N11 110.990 1.50 -1TS C12 C45 H45 107.943 1.57 -1TS C13 C45 N11 112.134 2.59 -1TS C13 C45 H45 108.476 1.50 -1TS N11 C45 H45 107.936 1.50 -1TS C46 C12 C45 113.434 2.43 -1TS C46 C12 H112 108.972 1.50 -1TS C46 C12 H212 108.972 1.50 -1TS C45 C12 H112 108.998 1.50 -1TS C45 C12 H212 108.998 1.50 -1TS H112 C12 H212 108.069 1.50 -1TS O22 C46 C12 121.043 1.50 -1TS O22 C46 N14 122.712 1.50 -1TS C12 C46 N14 116.245 1.50 -1TS C46 N14 C15 122.517 1.50 -1TS C46 N14 HN14 118.873 1.94 -1TS C15 N14 HN14 118.610 1.50 -1TS C2 N15 C16 112.727 1.50 -1TS C2 N15 C13 126.301 3.00 -1TS C16 N15 C13 120.973 1.99 -1TS C34 C16 C17 111.268 1.50 -1TS C34 C16 N15 103.192 1.50 -1TS C34 C16 H16 110.282 1.50 -1TS C17 C16 N15 112.246 1.50 -1TS C17 C16 H16 109.755 1.50 -1TS N15 C16 H16 110.260 1.50 -1TS O18 C17 N19 123.767 1.50 -1TS O18 C17 C16 121.102 1.50 -1TS N19 C17 C16 115.131 1.50 -1TS C1 C34 C16 103.507 1.50 -1TS C1 C34 H134 110.886 1.50 -1TS C1 C34 H234 110.886 1.50 -1TS C16 C34 H134 110.824 1.50 -1TS C16 C34 H234 110.824 1.50 -1TS H134 C34 H234 108.922 1.50 -1TS C34 C1 C2 104.327 2.00 -1TS C34 C1 H11 110.864 1.50 -1TS C34 C1 H21 110.864 1.50 -1TS C2 C1 H11 110.793 1.50 -1TS C2 C1 H21 110.793 1.50 -1TS H11 C1 H21 108.899 1.50 -1TS C1 C2 N15 103.293 1.50 -1TS C1 C2 H12 111.171 1.50 -1TS C1 C2 H22 111.171 1.50 -1TS N15 C2 H12 111.063 1.50 -1TS N15 C2 H22 111.063 1.50 -1TS H12 C2 H22 108.998 1.50 -1TS C20 N19 C17 121.597 1.50 -1TS C20 N19 HN19 118.764 2.16 -1TS C17 N19 HN19 119.639 3.00 -1TS N19 C20 C21 113.086 1.80 -1TS N19 C20 H120 108.896 1.50 -1TS N19 C20 H220 108.896 1.50 -1TS C21 C20 H120 109.073 1.50 -1TS C21 C20 H220 109.073 1.50 -1TS H120 C20 H220 107.860 1.50 -1TS C20 C21 C26 120.854 1.50 -1TS C20 C21 C22 120.854 1.50 -1TS C26 C21 C22 118.292 1.50 -1TS C21 C26 C25 120.705 1.50 -1TS C21 C26 H26 119.633 1.50 -1TS C25 C26 H26 119.661 1.50 -1TS C26 C25 C24 120.697 1.50 -1TS C26 C25 H25 119.526 1.50 -1TS C24 C25 H25 119.778 1.50 -1TS C25 C24 C23 118.905 1.50 -1TS C25 C24 C27 120.548 1.50 -1TS C23 C24 C27 120.548 1.50 -1TS C24 C27 N28 117.501 1.50 -1TS C24 C27 N29 121.847 3.00 -1TS N28 C27 N29 120.652 2.66 -1TS C27 N29 H129 114.748 3.00 -1TS C27 N28 H128 119.893 1.50 -1TS C27 N28 H228 119.893 1.50 -1TS H128 N28 H228 120.214 2.70 -1TS C22 C23 C24 120.697 1.50 -1TS C22 C23 H23 119.526 1.50 -1TS C24 C23 H23 119.778 1.50 -1TS C21 C22 C23 120.705 1.50 -1TS C21 C22 H22A 119.633 1.50 -1TS C23 C22 H22A 119.661 1.50 +1TS N11 S8 O1 106.987 1.77 +1TS N11 S8 C35 107.565 1.91 +1TS N11 S8 O10 106.987 1.77 +1TS O1 S8 C35 107.904 1.50 +1TS O1 S8 O10 119.639 1.50 +1TS C35 S8 O10 107.904 1.50 +1TS C7 C35 S8 119.837 1.50 +1TS C7 C35 C3 120.514 1.50 +1TS S8 C35 C3 119.649 1.50 +1TS O9 C10 H110 109.437 1.50 +1TS O9 C10 H210 109.437 1.50 +1TS O9 C10 H310 109.437 1.50 +1TS H110 C10 H210 109.501 1.55 +1TS H110 C10 H310 109.501 1.55 +1TS H210 C10 H310 109.501 1.55 +1TS C10 O9 C5 117.425 1.50 +1TS C6 C5 O9 124.811 1.50 +1TS C6 C5 C4 118.518 1.50 +1TS O9 C5 C4 116.671 1.50 +1TS C6 C7 C35 120.180 1.50 +1TS C6 C7 H7 119.708 1.50 +1TS C35 C7 H7 120.112 1.50 +1TS C35 C3 C4 119.243 1.50 +1TS C35 C3 H3 121.073 3.00 +1TS C4 C3 H3 119.684 1.50 +1TS C7 C6 C5 120.050 1.50 +1TS C7 C6 H6 120.064 1.50 +1TS C5 C6 H6 119.886 1.50 +1TS C5 C4 C3 121.495 1.50 +1TS C5 C4 CL 119.339 1.50 +1TS C3 C4 CL 119.167 1.50 +1TS N15 C13 C45 117.954 1.50 +1TS N15 C13 O14 121.316 1.50 +1TS C45 C13 O14 120.731 1.71 +1TS C45 N11 S8 121.153 2.15 +1TS C45 N11 HN11 112.671 3.00 +1TS S8 N11 HN11 114.940 3.00 +1TS N14 C15 C31 113.098 2.90 +1TS N14 C15 H115 108.941 1.50 +1TS N14 C15 H215 108.941 1.50 +1TS C31 C15 H115 109.042 1.50 +1TS C31 C15 H215 109.042 1.50 +1TS H115 C15 H215 107.905 1.50 +1TS C15 C31 C32 120.719 1.67 +1TS C15 C31 C9 120.719 1.67 +1TS C32 C31 C9 118.562 1.50 +1TS C31 C32 C33 120.913 1.50 +1TS C31 C32 H32 119.530 1.50 +1TS C33 C32 H32 119.557 1.50 +1TS C32 C33 C44 119.763 1.50 +1TS C32 C33 H33 119.880 1.50 +1TS C44 C33 H33 120.357 1.50 +1TS C33 C44 C8 120.087 1.50 +1TS C33 C44 C40 119.957 1.50 +1TS C8 C44 C40 119.957 1.50 +1TS C9 C8 C44 119.763 1.50 +1TS C9 C8 H8 119.880 1.50 +1TS C44 C8 H8 120.357 1.50 +1TS C31 C9 C8 120.913 1.50 +1TS C31 C9 H9 119.530 1.50 +1TS C8 C9 H9 119.557 1.50 +1TS C44 C40 N63 180.000 3.00 +1TS C12 C45 C13 108.735 3.00 +1TS C12 C45 N11 110.921 3.00 +1TS C12 C45 H45 107.977 1.50 +1TS C13 C45 N11 111.540 3.00 +1TS C13 C45 H45 108.905 1.50 +1TS N11 C45 H45 107.809 1.68 +1TS C46 C12 C45 113.066 3.00 +1TS C46 C12 H112 109.026 1.50 +1TS C46 C12 H212 109.026 1.50 +1TS C45 C12 H112 109.198 1.50 +1TS C45 C12 H212 109.198 1.50 +1TS H112 C12 H212 108.039 1.50 +1TS O22 C46 C12 121.190 1.50 +1TS O22 C46 N14 122.598 1.50 +1TS C12 C46 N14 116.212 2.17 +1TS C46 N14 C15 122.965 2.13 +1TS C46 N14 HN14 118.443 2.87 +1TS C15 N14 HN14 118.591 3.00 +1TS C2 N15 C16 112.412 1.50 +1TS C2 N15 C13 126.637 3.00 +1TS C16 N15 C13 120.951 3.00 +1TS C34 C16 C17 111.511 2.10 +1TS C34 C16 N15 103.260 1.50 +1TS C34 C16 H16 110.057 1.56 +1TS C17 C16 N15 112.728 3.00 +1TS C17 C16 H16 109.504 1.94 +1TS N15 C16 H16 109.771 1.50 +1TS O18 C17 N19 122.851 1.55 +1TS O18 C17 C16 120.606 2.47 +1TS N19 C17 C16 116.543 3.00 +1TS C1 C34 C16 103.478 1.50 +1TS C1 C34 H134 110.891 1.59 +1TS C1 C34 H234 110.891 1.59 +1TS C16 C34 H134 110.937 1.50 +1TS C16 C34 H234 110.937 1.50 +1TS H134 C34 H234 108.880 2.25 +1TS C34 C1 C2 104.260 3.00 +1TS C34 C1 H11 110.897 1.50 +1TS C34 C1 H21 110.897 1.50 +1TS C2 C1 H11 110.794 1.50 +1TS C2 C1 H21 110.794 1.50 +1TS H11 C1 H21 108.871 1.50 +1TS C1 C2 N15 102.887 1.50 +1TS C1 C2 H12 111.194 1.50 +1TS C1 C2 H22 111.194 1.50 +1TS N15 C2 H12 111.135 1.50 +1TS N15 C2 H22 111.135 1.50 +1TS H12 C2 H22 109.021 1.88 +1TS C20 N19 C17 121.937 1.50 +1TS C20 N19 HN19 118.786 3.00 +1TS C17 N19 HN19 119.278 3.00 +1TS N19 C20 C21 113.613 2.10 +1TS N19 C20 H120 108.635 1.50 +1TS N19 C20 H220 108.635 1.50 +1TS C21 C20 H120 109.042 1.50 +1TS C21 C20 H220 109.042 1.50 +1TS H120 C20 H220 107.905 1.50 +1TS C20 C21 C26 120.774 1.67 +1TS C20 C21 C22 120.781 1.67 +1TS C26 C21 C22 118.453 1.50 +1TS C21 C26 C25 120.804 1.50 +1TS C21 C26 H26 119.585 1.50 +1TS C25 C26 H26 119.611 1.50 +1TS C26 C25 C24 120.466 1.50 +1TS C26 C25 H25 119.665 1.50 +1TS C24 C25 H25 119.868 1.50 +1TS C25 C24 C23 119.006 1.50 +1TS C25 C24 C27 120.497 1.50 +1TS C23 C24 C27 120.497 1.50 +1TS C24 C27 N28 117.894 3.00 +1TS C24 C27 N29 120.963 3.00 +1TS N28 C27 N29 121.142 3.00 +1TS C27 N29 H129 114.408 3.00 +1TS C27 N28 H128 120.133 3.00 +1TS C27 N28 H228 120.133 3.00 +1TS H128 N28 H228 119.734 3.00 +1TS C22 C23 C24 120.466 1.50 +1TS C22 C23 H23 119.665 1.50 +1TS C24 C23 H23 119.868 1.50 +1TS C21 C22 C23 120.804 1.50 +1TS C21 C22 H22A 119.585 1.50 +1TS C23 C22 H22A 119.611 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -357,49 +445,49 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1TS sp3_sp3_47 C45 N11 S8 O1 180.000 10.0 3 -1TS sp2_sp3_57 C7 C35 S8 N11 30.000 10.0 6 -1TS sp2_sp3_52 O14 C13 C45 C12 180.000 10.0 6 -1TS sp2_sp2_9 C45 C13 N15 C2 180.000 5.0 2 -1TS sp3_sp3_37 C12 C45 N11 S8 180.000 10.0 3 -1TS sp2_sp3_44 C32 C31 C15 N14 -90.000 10.0 6 -1TS sp2_sp3_38 C46 N14 C15 C31 120.000 10.0 6 -1TS const_23 C15 C31 C32 C33 180.000 10.0 2 -1TS const_67 C15 C31 C9 C8 180.000 10.0 2 -1TS const_25 C31 C32 C33 C44 0.000 10.0 2 -1TS const_30 C32 C33 C44 C40 180.000 10.0 2 -1TS const_35 C40 C44 C8 C9 180.000 10.0 2 -1TS other_tor_1 N63 C40 C44 C33 90.000 10.0 1 -1TS const_37 C44 C8 C9 C31 0.000 10.0 2 -1TS sp3_sp3_28 C46 C12 C45 C13 180.000 10.0 3 -1TS sp2_sp3_32 O22 C46 C12 C45 120.000 10.0 6 -1TS sp2_sp2_7 O22 C46 N14 C15 0.000 5.0 2 -1TS sp2_sp3_29 C13 N15 C16 C17 -60.000 10.0 6 -1TS sp2_sp3_4 C13 N15 C2 C1 180.000 10.0 6 -1TS const_43 S8 C35 C7 C6 180.000 10.0 2 -1TS const_70 C4 C3 C35 S8 180.000 10.0 2 -1TS sp2_sp3_19 O18 C17 C16 C34 0.000 10.0 6 -1TS sp3_sp3_22 C17 C16 C34 C1 180.000 10.0 3 -1TS sp2_sp2_3 O18 C17 N19 C20 0.000 5.0 2 -1TS sp3_sp3_10 C2 C1 C34 C16 60.000 10.0 3 -1TS sp3_sp3_1 C34 C1 C2 N15 -60.000 10.0 3 -1TS sp2_sp3_8 C17 N19 C20 C21 120.000 10.0 6 -1TS sp2_sp3_14 C26 C21 C20 N19 -90.000 10.0 6 -1TS const_sp2_sp2_3 C20 C21 C26 C25 180.000 5.0 2 -1TS const_63 C20 C21 C22 C23 180.000 10.0 2 -1TS const_sp2_sp2_5 C24 C25 C26 C21 0.000 5.0 2 -1TS sp3_sp3_50 H110 C10 O9 C5 -60.000 10.0 3 -1TS const_11 C27 C24 C25 C26 180.000 10.0 2 -1TS sp2_sp2_13 C25 C24 C27 N28 180.000 5.0 2 -1TS const_14 C22 C23 C24 C27 180.000 10.0 2 -1TS sp2_sp2_22 N28 C27 N29 H129 0.000 5.0 2 -1TS sp2_sp2_19 N29 C27 N28 H128 0.000 5.0 2 -1TS const_17 C21 C22 C23 C24 0.000 10.0 2 -1TS sp2_sp2_23 C6 C5 O9 C10 180.000 5.0 2 -1TS const_51 O9 C5 C6 C7 180.000 10.0 2 -1TS const_56 CL C4 C5 O9 0.000 10.0 2 -1TS const_45 C5 C6 C7 C35 0.000 10.0 2 -1TS const_58 C35 C3 C4 CL 180.000 10.0 2 +1TS sp3_sp3_1 C45 N11 S8 O1 180.000 10.0 3 +1TS sp2_sp3_1 C7 C35 S8 N11 30.000 20.0 6 +1TS sp2_sp3_2 O14 C13 C45 C12 180.000 20.0 6 +1TS sp2_sp2_1 C45 C13 N15 C2 180.000 5.0 2 +1TS sp3_sp3_2 C12 C45 N11 S8 180.000 10.0 3 +1TS sp2_sp3_3 C32 C31 C15 N14 -90.000 20.0 6 +1TS sp2_sp3_4 C46 N14 C15 C31 120.000 20.0 6 +1TS const_0 C15 C31 C32 C33 180.000 0.0 1 +1TS const_1 C15 C31 C9 C8 180.000 0.0 1 +1TS const_2 C31 C32 C33 C44 0.000 0.0 1 +1TS const_3 C32 C33 C44 C40 180.000 0.0 1 +1TS const_4 C40 C44 C8 C9 180.000 0.0 1 +1TS const_5 C44 C8 C9 C31 0.000 0.0 1 +1TS sp3_sp3_3 C46 C12 C45 C13 180.000 10.0 3 +1TS sp2_sp3_5 O22 C46 C12 C45 120.000 20.0 6 +1TS sp2_sp2_2 O22 C46 N14 C15 0.000 5.0 2 +1TS sp2_sp3_6 C13 N15 C16 C17 -60.000 20.0 6 +1TS sp2_sp3_7 C13 N15 C2 C1 180.000 20.0 6 +1TS const_6 S8 C35 C7 C6 180.000 0.0 1 +1TS const_7 C4 C3 C35 S8 180.000 0.0 1 +1TS sp2_sp3_8 O18 C17 C16 C34 0.000 20.0 6 +1TS sp3_sp3_4 C17 C16 C34 C1 180.000 10.0 3 +1TS sp2_sp2_3 O18 C17 N19 C20 0.000 5.0 2 +1TS sp3_sp3_5 C2 C1 C34 C16 60.000 10.0 3 +1TS sp3_sp3_6 C34 C1 C2 N15 -60.000 10.0 3 +1TS sp2_sp3_9 C17 N19 C20 C21 120.000 20.0 6 +1TS sp2_sp3_10 C26 C21 C20 N19 -90.000 20.0 6 +1TS const_8 C20 C21 C26 C25 180.000 0.0 1 +1TS const_9 C20 C21 C22 C23 180.000 0.0 1 +1TS const_10 C24 C25 C26 C21 0.000 0.0 1 +1TS sp2_sp3_11 H110 C10 O9 C5 -60.000 20.0 3 +1TS const_11 C27 C24 C25 C26 180.000 0.0 1 +1TS sp2_sp2_4 C25 C24 C27 N28 180.000 5.0 2 +1TS const_12 C22 C23 C24 C27 180.000 0.0 1 +1TS sp2_sp2_5 N28 C27 N29 H129 0.000 5.0 2 +1TS sp2_sp2_6 N29 C27 N28 H128 0.000 5.0 2 +1TS const_13 C21 C22 C23 C24 0.000 0.0 1 +1TS sp2_sp2_7 C6 C5 O9 C10 180.000 5.0 2 +1TS const_14 O9 C5 C6 C7 180.000 0.0 1 +1TS const_15 CL C4 C5 O9 0.000 0.0 1 +1TS const_16 C5 C6 C7 C35 0.000 0.0 1 +1TS const_17 C35 C3 C4 CL 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -408,102 +496,134 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1TS chir_1 S8 O1 O10 N11 both -1TS chir_2 C45 N11 C13 C12 positive -1TS chir_3 C16 N15 C17 C34 positive -1TS chir_4 N11 S8 C45 HN11 both +1TS chir_1 C45 N11 C13 C12 positive +1TS chir_2 C16 N15 C17 C34 positive +1TS chir_3 S8 O1 O10 N11 both +1TS chir_4 N11 S8 C45 HN11 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1TS plan-1 C3 0.020 -1TS plan-1 C35 0.020 -1TS plan-1 C4 0.020 -1TS plan-1 C5 0.020 -1TS plan-1 C6 0.020 -1TS plan-1 C7 0.020 -1TS plan-1 CL 0.020 -1TS plan-1 H3 0.020 -1TS plan-1 H6 0.020 -1TS plan-1 H7 0.020 -1TS plan-1 O9 0.020 -1TS plan-1 S8 0.020 -1TS plan-2 C15 0.020 -1TS plan-2 C31 0.020 -1TS plan-2 C32 0.020 -1TS plan-2 C33 0.020 -1TS plan-2 C40 0.020 -1TS plan-2 C44 0.020 -1TS plan-2 C8 0.020 -1TS plan-2 C9 0.020 -1TS plan-2 H32 0.020 -1TS plan-2 H33 0.020 -1TS plan-2 H8 0.020 -1TS plan-2 H9 0.020 -1TS plan-3 C20 0.020 -1TS plan-3 C21 0.020 -1TS plan-3 C22 0.020 -1TS plan-3 C23 0.020 -1TS plan-3 C24 0.020 -1TS plan-3 C25 0.020 -1TS plan-3 C26 0.020 -1TS plan-3 C27 0.020 -1TS plan-3 H22A 0.020 -1TS plan-3 H23 0.020 -1TS plan-3 H25 0.020 -1TS plan-3 H26 0.020 -1TS plan-4 C13 0.020 -1TS plan-4 C45 0.020 -1TS plan-4 N15 0.020 -1TS plan-4 O14 0.020 -1TS plan-5 C12 0.020 -1TS plan-5 C46 0.020 -1TS plan-5 N14 0.020 -1TS plan-5 O22 0.020 -1TS plan-6 C15 0.020 -1TS plan-6 C46 0.020 -1TS plan-6 HN14 0.020 -1TS plan-6 N14 0.020 -1TS plan-7 C13 0.020 -1TS plan-7 C16 0.020 -1TS plan-7 C2 0.020 -1TS plan-7 N15 0.020 -1TS plan-8 C16 0.020 -1TS plan-8 C17 0.020 -1TS plan-8 N19 0.020 -1TS plan-8 O18 0.020 -1TS plan-9 C17 0.020 -1TS plan-9 C20 0.020 -1TS plan-9 HN19 0.020 -1TS plan-9 N19 0.020 -1TS plan-10 C24 0.020 -1TS plan-10 C27 0.020 -1TS plan-10 N28 0.020 -1TS plan-10 N29 0.020 -1TS plan-11 C27 0.020 -1TS plan-11 H128 0.020 -1TS plan-11 H228 0.020 -1TS plan-11 N28 0.020 +1TS plan-1 C3 0.020 +1TS plan-1 C35 0.020 +1TS plan-1 C4 0.020 +1TS plan-1 C5 0.020 +1TS plan-1 C6 0.020 +1TS plan-1 C7 0.020 +1TS plan-1 CL 0.020 +1TS plan-1 H3 0.020 +1TS plan-1 H6 0.020 +1TS plan-1 H7 0.020 +1TS plan-1 O9 0.020 +1TS plan-1 S8 0.020 +1TS plan-2 C15 0.020 +1TS plan-2 C31 0.020 +1TS plan-2 C32 0.020 +1TS plan-2 C33 0.020 +1TS plan-2 C40 0.020 +1TS plan-2 C44 0.020 +1TS plan-2 C8 0.020 +1TS plan-2 C9 0.020 +1TS plan-2 H32 0.020 +1TS plan-2 H33 0.020 +1TS plan-2 H8 0.020 +1TS plan-2 H9 0.020 +1TS plan-3 C20 0.020 +1TS plan-3 C21 0.020 +1TS plan-3 C22 0.020 +1TS plan-3 C23 0.020 +1TS plan-3 C24 0.020 +1TS plan-3 C25 0.020 +1TS plan-3 C26 0.020 +1TS plan-3 C27 0.020 +1TS plan-3 H22A 0.020 +1TS plan-3 H23 0.020 +1TS plan-3 H25 0.020 +1TS plan-3 H26 0.020 +1TS plan-4 C13 0.020 +1TS plan-4 C45 0.020 +1TS plan-4 N15 0.020 +1TS plan-4 O14 0.020 +1TS plan-5 C12 0.020 +1TS plan-5 C46 0.020 +1TS plan-5 N14 0.020 +1TS plan-5 O22 0.020 +1TS plan-6 C15 0.020 +1TS plan-6 C46 0.020 +1TS plan-6 HN14 0.020 +1TS plan-6 N14 0.020 +1TS plan-7 C13 0.020 +1TS plan-7 C16 0.020 +1TS plan-7 C2 0.020 +1TS plan-7 N15 0.020 +1TS plan-8 C16 0.020 +1TS plan-8 C17 0.020 +1TS plan-8 N19 0.020 +1TS plan-8 O18 0.020 +1TS plan-9 C17 0.020 +1TS plan-9 C20 0.020 +1TS plan-9 HN19 0.020 +1TS plan-9 N19 0.020 +1TS plan-10 C24 0.020 +1TS plan-10 C27 0.020 +1TS plan-10 N28 0.020 +1TS plan-10 N29 0.020 +1TS plan-11 C27 0.020 +1TS plan-11 H128 0.020 +1TS plan-11 H228 0.020 +1TS plan-11 N28 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1TS ring-1 C35 YES +1TS ring-1 C5 YES +1TS ring-1 C7 YES +1TS ring-1 C3 YES +1TS ring-1 C6 YES +1TS ring-1 C4 YES +1TS ring-2 C31 YES +1TS ring-2 C32 YES +1TS ring-2 C33 YES +1TS ring-2 C44 YES +1TS ring-2 C8 YES +1TS ring-2 C9 YES +1TS ring-3 N15 NO +1TS ring-3 C16 NO +1TS ring-3 C34 NO +1TS ring-3 C1 NO +1TS ring-3 C2 NO +1TS ring-4 C21 YES +1TS ring-4 C26 YES +1TS ring-4 C25 YES +1TS ring-4 C24 YES +1TS ring-4 C23 YES +1TS ring-4 C22 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1TS SMILES ACDLabs 12.01 O=C(NCc1ccc(C(=[N@H])N)cc1)C4N(C(=O)C(NS(=O)(=O)c2ccc(OC)c(Cl)c2)CC(=O)NCc3ccc(C#N)cc3)CCC4 -1TS InChI InChI 1.03 InChI=1S/C32H34ClN7O6S/c1-46-28-13-12-24(15-25(28)33)47(44,45)39-26(16-29(41)37-18-21-6-4-20(17-34)5-7-21)32(43)40-14-2-3-27(40)31(42)38-19-22-8-10-23(11-9-22)30(35)36/h4-13,15,26-27,39H,2-3,14,16,18-19H2,1H3,(H3,35,36)(H,37,41)(H,38,42)/t26-,27-/m0/s1 -1TS InChIKey InChI 1.03 YNEVNNWCKYNFGX-SVBPBHIXSA-N -1TS SMILES_CANONICAL CACTVS 3.370 COc1ccc(cc1Cl)[S](=O)(=O)N[C@@H](CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCC[C@H]3C(=O)NCc4ccc(cc4)C(N)=N -1TS SMILES CACTVS 3.370 COc1ccc(cc1Cl)[S](=O)(=O)N[CH](CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCC[CH]3C(=O)NCc4ccc(cc4)C(N)=N -1TS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)NCc3ccc(cc3)C#N)NS(=O)(=O)c4ccc(c(c4)Cl)OC)\N" -1TS SMILES "OpenEye OEToolkits" 1.7.6 COc1ccc(cc1Cl)S(=O)(=O)NC(CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCCC3C(=O)NCc4ccc(cc4)C(=N)N +1TS SMILES ACDLabs 12.01 "O=C(NCc1ccc(C(=[N@H])N)cc1)C4N(C(=O)C(NS(=O)(=O)c2ccc(OC)c(Cl)c2)CC(=O)NCc3ccc(C#N)cc3)CCC4" +1TS InChI InChI 1.03 "InChI=1S/C32H34ClN7O6S/c1-46-28-13-12-24(15-25(28)33)47(44,45)39-26(16-29(41)37-18-21-6-4-20(17-34)5-7-21)32(43)40-14-2-3-27(40)31(42)38-19-22-8-10-23(11-9-22)30(35)36/h4-13,15,26-27,39H,2-3,14,16,18-19H2,1H3,(H3,35,36)(H,37,41)(H,38,42)/t26-,27-/m0/s1" +1TS InChIKey InChI 1.03 YNEVNNWCKYNFGX-SVBPBHIXSA-N +1TS SMILES_CANONICAL CACTVS 3.370 "COc1ccc(cc1Cl)[S](=O)(=O)N[C@@H](CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCC[C@H]3C(=O)NCc4ccc(cc4)C(N)=N" +1TS SMILES CACTVS 3.370 "COc1ccc(cc1Cl)[S](=O)(=O)N[CH](CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCC[CH]3C(=O)NCc4ccc(cc4)C(N)=N" +1TS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)NCc3ccc(cc3)C#N)NS(=O)(=O)c4ccc(c(c4)Cl)OC)\N" +1TS SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1Cl)S(=O)(=O)NC(CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCCC3C(=O)NCc4ccc(cc4)C(=N)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1TS acedrg 243 "dictionary generator" -1TS acedrg_database 11 "data source" -1TS rdkit 2017.03.2 "Chemoinformatics tool" -1TS refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1TS acedrg 326 "dictionary generator" +1TS acedrg_database 12 "data source" +1TS rdkit 2023.03.3 "Chemoinformatics tool" +1TS servalcat 0.4.120 'optimization tool' diff --git a/1/1UZ.cif b/1/1UZ.cif index 21f61565e..5aa318cb8 100644 --- a/1/1UZ.cif +++ b/1/1UZ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,87 +7,122 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1UZ 1UZ 4-(4-oxo-4H-chromen-2-yl)benzonitrile NON-POLYMER 28 19 . -# +1UZ 1UZ "4-(4-oxo-4H-chromen-2-yl)benzonitrile" NON-POLYMER 28 19 . + data_comp_1UZ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1UZ CAC C CR16 0 7.758 38.073 12.859 -1UZ CAB C CR6 0 7.791 37.816 14.280 -1UZ OAA O O 0 8.634 38.334 15.023 -1UZ CAK C CR66 0 6.752 36.896 14.768 -1UZ CAJ C CR16 0 6.631 36.531 16.121 -1UZ CAI C CR16 0 5.641 35.667 16.526 -1UZ CAH C CR16 0 4.739 35.140 15.586 -1UZ CAG C CR16 0 4.834 35.481 14.254 -1UZ CAF C CR66 0 5.842 36.357 13.861 -1UZ OAE O O2 0 5.888 36.661 12.521 -1UZ CAD C CR6 0 6.843 37.511 12.044 -1UZ CAL C CR6 0 6.772 37.745 10.593 -1UZ CAM C CR16 0 6.684 36.675 9.698 -1UZ CAN C CR16 0 6.618 36.895 8.332 -1UZ CAO C CR6 0 6.641 38.193 7.837 -1UZ CAR C CSP 0 6.572 38.424 6.416 -1UZ NAS N NSP 0 6.558 38.612 5.283 -1UZ CAP C CR16 0 6.729 39.269 8.713 -1UZ CAQ C CR16 0 6.795 39.044 10.078 -1UZ H1 H H 0 8.396 38.652 12.488 -1UZ H2 H H 0 7.233 36.880 16.755 -1UZ H3 H H 0 5.567 35.427 17.436 -1UZ H4 H H 0 4.063 34.549 15.867 -1UZ H5 H H 0 4.233 35.131 13.623 -1UZ H6 H H 0 6.668 35.791 10.027 -1UZ H7 H H 0 6.558 36.163 7.744 -1UZ H8 H H 0 6.745 40.150 8.384 -1UZ H9 H H 0 6.855 39.780 10.667 +1UZ CAC CAC C CR16 0 7.761 38.144 12.914 +1UZ CAB CAB C CR6 0 7.764 37.866 14.329 +1UZ OAA OAA O O 0 8.561 38.400 15.105 +1UZ CAK CAK C CR66 0 6.750 36.903 14.769 +1UZ CAJ CAJ C CR16 0 6.609 36.513 16.109 +1UZ CAI CAI C CR16 0 5.642 35.607 16.471 +1UZ CAH CAH C CR16 0 4.791 35.064 15.502 +1UZ CAG CAG C CR16 0 4.909 35.429 14.182 +1UZ CAF CAF C CR66 0 5.891 36.348 13.833 +1UZ OAE OAE O O 0 5.965 36.674 12.500 +1UZ CAD CAD C CR6 0 6.883 37.581 12.054 +1UZ CAL CAL C CR6 0 6.797 37.777 10.586 +1UZ CAM CAM C CR16 0 6.072 36.890 9.779 +1UZ CAN CAN C CR16 0 5.978 37.072 8.410 +1UZ CAO CAO C CR6 0 6.579 38.168 7.814 +1UZ CAR CAR C CSP 0 6.474 38.363 6.391 +1UZ NAS NAS N NSP 0 6.391 38.519 5.261 +1UZ CAP CAP C CR16 0 7.282 39.075 8.590 +1UZ CAQ CAQ C CR16 0 7.379 38.886 9.957 +1UZ H1 H1 H H 0 8.391 38.756 12.584 +1UZ H2 H2 H H 0 7.178 36.875 16.765 +1UZ H3 H3 H H 0 5.552 35.350 17.374 +1UZ H4 H4 H H 0 4.130 34.443 15.755 +1UZ H5 H5 H H 0 4.339 35.066 13.529 +1UZ H6 H6 H H 0 5.665 36.134 10.161 +1UZ H7 H7 H H 0 5.498 36.450 7.888 +1UZ H8 H8 H H 0 7.694 39.823 8.190 +1UZ H9 H9 H H 0 7.861 39.512 10.465 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1UZ CAC C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(H){4|C<3>} +1UZ CAB C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|O<2>,3|C<3>} +1UZ OAA O(C[6a]C[6a,6a]C[6a]) +1UZ CAK C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|C<3>,3|H<1>} +1UZ CAJ C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>} +1UZ CAI C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +1UZ CAH C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +1UZ CAG C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +1UZ CAF C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(O[6a]C[6a]){1|O<1>,2|H<1>,3|C<3>} +1UZ OAE O[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2){2|H<1>,5|C<3>} +1UZ CAD C[6a](O[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]C[6a]H){1|O<1>,2|H<1>,4|C<3>} +1UZ CAL C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>} +1UZ CAM C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|O<2>,2|C<3>} +1UZ CAN C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +1UZ CAO C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +1UZ CAR C(C[6a]C[6a]2)(N) +1UZ NAS N(CC[6a]) +1UZ CAP C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +1UZ CAQ C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|O<2>,2|C<3>} +1UZ H1 H(C[6a]C[6a]2) +1UZ H2 H(C[6a]C[6a,6a]C[6a]) +1UZ H3 H(C[6a]C[6a]2) +1UZ H4 H(C[6a]C[6a]2) +1UZ H5 H(C[6a]C[6a,6a]C[6a]) +1UZ H6 H(C[6a]C[6a]2) +1UZ H7 H(C[6a]C[6a]2) +1UZ H8 H(C[6a]C[6a]2) +1UZ H9 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1UZ CAR NAS TRIPLE n 1.149 0.0200 1.149 0.0200 -1UZ CAO CAR SINGLE n 1.441 0.0112 1.441 0.0112 -1UZ CAN CAO SINGLE y 1.386 0.0109 1.386 0.0109 -1UZ CAO CAP DOUBLE y 1.386 0.0109 1.386 0.0109 -1UZ CAM CAN DOUBLE y 1.381 0.0100 1.381 0.0100 -1UZ CAP CAQ SINGLE y 1.381 0.0100 1.381 0.0100 -1UZ CAL CAM SINGLE y 1.394 0.0100 1.394 0.0100 -1UZ CAL CAQ DOUBLE y 1.394 0.0100 1.394 0.0100 -1UZ CAD CAL SINGLE n 1.471 0.0100 1.471 0.0100 -1UZ OAE CAD SINGLE y 1.361 0.0100 1.361 0.0100 -1UZ CAC CAD DOUBLE y 1.345 0.0100 1.345 0.0100 -1UZ CAF OAE SINGLE y 1.372 0.0100 1.372 0.0100 -1UZ CAC CAB SINGLE y 1.441 0.0100 1.441 0.0100 -1UZ CAG CAF SINGLE y 1.388 0.0100 1.388 0.0100 -1UZ CAK CAF DOUBLE y 1.387 0.0100 1.387 0.0100 -1UZ CAH CAG DOUBLE y 1.375 0.0100 1.375 0.0100 -1UZ CAB CAK SINGLE y 1.466 0.0100 1.466 0.0100 -1UZ CAB OAA DOUBLE n 1.237 0.0100 1.237 0.0100 -1UZ CAK CAJ SINGLE y 1.402 0.0100 1.402 0.0100 -1UZ CAI CAH SINGLE y 1.401 0.0132 1.401 0.0132 -1UZ CAJ CAI DOUBLE y 1.372 0.0100 1.372 0.0100 -1UZ CAC H1 SINGLE n 1.082 0.0130 0.938 0.0200 -1UZ CAJ H2 SINGLE n 1.082 0.0130 0.941 0.0146 -1UZ CAI H3 SINGLE n 1.082 0.0130 0.944 0.0184 -1UZ CAH H4 SINGLE n 1.082 0.0130 0.941 0.0149 -1UZ CAG H5 SINGLE n 1.082 0.0130 0.939 0.0151 -1UZ CAM H6 SINGLE n 1.082 0.0130 0.944 0.0171 -1UZ CAN H7 SINGLE n 1.082 0.0130 0.941 0.0168 -1UZ CAP H8 SINGLE n 1.082 0.0130 0.941 0.0168 -1UZ CAQ H9 SINGLE n 1.082 0.0130 0.944 0.0171 +1UZ CAR NAS TRIPLE n 1.143 0.0104 1.143 0.0104 +1UZ CAO CAR SINGLE n 1.440 0.0107 1.440 0.0107 +1UZ CAN CAO SINGLE y 1.388 0.0115 1.388 0.0115 +1UZ CAO CAP DOUBLE y 1.388 0.0115 1.388 0.0115 +1UZ CAM CAN DOUBLE y 1.384 0.0100 1.384 0.0100 +1UZ CAP CAQ SINGLE y 1.384 0.0100 1.384 0.0100 +1UZ CAL CAM SINGLE y 1.395 0.0100 1.395 0.0100 +1UZ CAL CAQ DOUBLE y 1.395 0.0100 1.395 0.0100 +1UZ CAD CAL SINGLE n 1.470 0.0100 1.470 0.0100 +1UZ OAE CAD SINGLE y 1.362 0.0100 1.362 0.0100 +1UZ CAC CAD DOUBLE y 1.346 0.0100 1.346 0.0100 +1UZ CAF OAE SINGLE y 1.375 0.0100 1.375 0.0100 +1UZ CAC CAB SINGLE y 1.441 0.0100 1.441 0.0100 +1UZ CAG CAF SINGLE y 1.389 0.0100 1.389 0.0100 +1UZ CAK CAF DOUBLE y 1.387 0.0100 1.387 0.0100 +1UZ CAH CAG DOUBLE y 1.375 0.0100 1.375 0.0100 +1UZ CAB CAK SINGLE y 1.467 0.0100 1.467 0.0100 +1UZ CAB OAA DOUBLE n 1.234 0.0100 1.234 0.0100 +1UZ CAK CAJ SINGLE y 1.402 0.0100 1.402 0.0100 +1UZ CAI CAH SINGLE y 1.401 0.0145 1.401 0.0145 +1UZ CAJ CAI DOUBLE y 1.374 0.0100 1.374 0.0100 +1UZ CAC H1 SINGLE n 1.085 0.0150 0.940 0.0200 +1UZ CAJ H2 SINGLE n 1.085 0.0150 0.941 0.0139 +1UZ CAI H3 SINGLE n 1.085 0.0150 0.944 0.0200 +1UZ CAH H4 SINGLE n 1.085 0.0150 0.941 0.0174 +1UZ CAG H5 SINGLE n 1.085 0.0150 0.940 0.0181 +1UZ CAM H6 SINGLE n 1.085 0.0150 0.940 0.0119 +1UZ CAN H7 SINGLE n 1.085 0.0150 0.943 0.0163 +1UZ CAP H8 SINGLE n 1.085 0.0150 0.943 0.0163 +1UZ CAQ H9 SINGLE n 1.085 0.0150 0.940 0.0119 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -96,53 +130,54 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1UZ CAD CAC CAB 122.337 1.50 -1UZ CAD CAC H1 118.702 1.50 -1UZ CAB CAC H1 118.962 1.50 -1UZ CAC CAB CAK 114.715 1.50 -1UZ CAC CAB OAA 122.507 1.50 -1UZ CAK CAB OAA 122.778 1.50 -1UZ CAF CAK CAB 119.676 1.50 -1UZ CAF CAK CAJ 117.837 1.50 -1UZ CAB CAK CAJ 122.488 1.50 -1UZ CAK CAJ CAI 120.525 1.50 -1UZ CAK CAJ H2 119.675 1.50 -1UZ CAI CAJ H2 119.800 1.50 -1UZ CAH CAI CAJ 120.362 1.50 -1UZ CAH CAI H3 119.795 1.50 -1UZ CAJ CAI H3 119.851 1.50 -1UZ CAG CAH CAI 120.844 1.50 -1UZ CAG CAH H4 119.498 1.50 -1UZ CAI CAH H4 119.659 1.50 -1UZ CAF CAG CAH 118.507 1.50 -1UZ CAF CAG H5 120.587 1.50 -1UZ CAH CAG H5 120.906 1.50 -1UZ OAE CAF CAG 116.061 1.50 -1UZ OAE CAF CAK 122.020 1.50 -1UZ CAG CAF CAK 121.919 1.50 -1UZ CAD OAE CAF 119.709 1.50 -1UZ CAL CAD OAE 114.130 1.50 -1UZ CAL CAD CAC 124.326 1.68 -1UZ OAE CAD CAC 121.543 1.50 -1UZ CAM CAL CAQ 118.453 1.50 -1UZ CAM CAL CAD 120.774 1.50 -1UZ CAQ CAL CAD 120.774 1.50 -1UZ CAN CAM CAL 120.805 1.50 -1UZ CAN CAM H6 119.495 1.50 -1UZ CAL CAM H6 119.700 1.50 -1UZ CAO CAN CAM 119.926 1.50 -1UZ CAO CAN H7 120.342 1.50 -1UZ CAM CAN H7 119.732 1.50 -1UZ CAR CAO CAN 119.958 1.50 -1UZ CAR CAO CAP 119.958 1.50 -1UZ CAN CAO CAP 120.084 1.50 -1UZ NAS CAR CAO 177.968 1.50 -1UZ CAO CAP CAQ 119.926 1.50 -1UZ CAO CAP H8 120.342 1.50 -1UZ CAQ CAP H8 119.732 1.50 -1UZ CAP CAQ CAL 120.805 1.50 -1UZ CAP CAQ H9 119.495 1.50 -1UZ CAL CAQ H9 119.700 1.50 +1UZ CAD CAC CAB 122.347 1.50 +1UZ CAD CAC H1 118.777 1.50 +1UZ CAB CAC H1 118.878 1.50 +1UZ CAC CAB CAK 114.560 1.50 +1UZ CAC CAB OAA 122.661 1.50 +1UZ CAK CAB OAA 122.778 1.50 +1UZ CAF CAK CAB 119.749 1.50 +1UZ CAF CAK CAJ 117.997 1.50 +1UZ CAB CAK CAJ 122.254 1.50 +1UZ CAK CAJ CAI 120.402 1.50 +1UZ CAK CAJ H2 119.751 1.50 +1UZ CAI CAJ H2 119.847 1.50 +1UZ CAH CAI CAJ 120.349 1.50 +1UZ CAH CAI H3 119.812 1.50 +1UZ CAJ CAI H3 119.842 1.50 +1UZ CAG CAH CAI 120.763 1.50 +1UZ CAG CAH H4 119.496 1.50 +1UZ CAI CAH H4 119.741 1.50 +1UZ CAF CAG CAH 118.522 1.50 +1UZ CAF CAG H5 120.635 1.50 +1UZ CAH CAG H5 120.843 1.50 +1UZ OAE CAF CAG 116.142 1.50 +1UZ OAE CAF CAK 121.894 1.50 +1UZ CAG CAF CAK 121.964 1.50 +1UZ CAD OAE CAF 119.749 1.50 +1UZ CAL CAD OAE 111.625 1.50 +1UZ CAL CAD CAC 126.677 1.50 +1UZ OAE CAD CAC 121.698 1.50 +1UZ CAM CAL CAQ 118.539 1.50 +1UZ CAM CAL CAD 120.731 1.50 +1UZ CAQ CAL CAD 120.731 1.50 +1UZ CAN CAM CAL 120.794 1.50 +1UZ CAN CAM H6 119.496 1.50 +1UZ CAL CAM H6 119.710 1.50 +1UZ CAO CAN CAM 119.879 1.50 +1UZ CAO CAN H7 120.333 1.50 +1UZ CAM CAN H7 119.788 1.50 +1UZ CAR CAO CAN 119.943 1.50 +1UZ CAR CAO CAP 119.943 1.50 +1UZ CAN CAO CAP 120.115 1.50 +1UZ NAS CAR CAO 180.000 3.00 +1UZ CAO CAP CAQ 119.879 1.50 +1UZ CAO CAP H8 120.333 1.50 +1UZ CAQ CAP H8 119.788 1.50 +1UZ CAP CAQ CAL 120.794 1.50 +1UZ CAP CAQ H9 119.496 1.50 +1UZ CAL CAQ H9 119.710 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -153,78 +188,110 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1UZ const_59 OAA CAB CAC CAD 180.000 10.0 2 -1UZ const_sp2_sp2_2 CAB CAC CAD CAL 180.000 5.0 2 -1UZ sp2_sp2_3 OAE CAD CAL CAM 0.000 5.0 2 -1UZ const_33 CAQ CAL CAM CAN 0.000 10.0 2 -1UZ const_53 CAM CAL CAQ CAP 0.000 10.0 2 -1UZ const_37 CAL CAM CAN CAO 0.000 10.0 2 -1UZ const_42 CAM CAN CAO CAR 180.000 10.0 2 -1UZ other_tor_1 NAS CAR CAO CAN 90.000 10.0 1 -1UZ const_47 CAR CAO CAP CAQ 180.000 10.0 2 -1UZ const_49 CAO CAP CAQ CAL 0.000 10.0 2 -1UZ const_15 OAA CAB CAK CAF 180.000 10.0 2 -1UZ const_61 CAI CAJ CAK CAF 0.000 10.0 2 -1UZ const_sp2_sp2_9 OAE CAF CAK CAB 0.000 5.0 2 -1UZ const_29 CAH CAI CAJ CAK 0.000 10.0 2 -1UZ const_25 CAG CAH CAI CAJ 0.000 10.0 2 -1UZ const_21 CAF CAG CAH CAI 0.000 10.0 2 -1UZ const_19 OAE CAF CAG CAH 180.000 10.0 2 -1UZ const_sp2_sp2_8 CAG CAF OAE CAD 180.000 5.0 2 -1UZ const_sp2_sp2_6 CAL CAD OAE CAF 180.000 5.0 2 +1UZ const_0 OAA CAB CAC CAD 180.000 0.0 1 +1UZ const_1 CAB CAC CAD CAL 180.000 0.0 1 +1UZ sp2_sp2_1 OAE CAD CAL CAM 0.000 5.0 2 +1UZ const_2 CAQ CAL CAM CAN 0.000 0.0 1 +1UZ const_3 CAM CAL CAQ CAP 0.000 0.0 1 +1UZ const_4 CAL CAM CAN CAO 0.000 0.0 1 +1UZ const_5 CAM CAN CAO CAR 180.000 0.0 1 +1UZ const_6 CAR CAO CAP CAQ 180.000 0.0 1 +1UZ const_7 CAO CAP CAQ CAL 0.000 0.0 1 +1UZ const_8 OAA CAB CAK CAF 180.000 0.0 1 +1UZ const_9 CAI CAJ CAK CAF 0.000 0.0 1 +1UZ const_10 OAE CAF CAK CAB 0.000 0.0 1 +1UZ const_11 CAH CAI CAJ CAK 0.000 0.0 1 +1UZ const_12 CAG CAH CAI CAJ 0.000 0.0 1 +1UZ const_13 CAF CAG CAH CAI 0.000 0.0 1 +1UZ const_14 OAE CAF CAG CAH 180.000 0.0 1 +1UZ const_15 CAG CAF OAE CAD 180.000 0.0 1 +1UZ const_16 CAL CAD OAE CAF 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1UZ plan-1 CAB 0.020 -1UZ plan-1 CAC 0.020 -1UZ plan-1 CAD 0.020 -1UZ plan-1 CAF 0.020 -1UZ plan-1 CAG 0.020 -1UZ plan-1 CAH 0.020 -1UZ plan-1 CAI 0.020 -1UZ plan-1 CAJ 0.020 -1UZ plan-1 CAK 0.020 -1UZ plan-1 CAL 0.020 -1UZ plan-1 H1 0.020 -1UZ plan-1 H2 0.020 -1UZ plan-1 H3 0.020 -1UZ plan-1 H4 0.020 -1UZ plan-1 H5 0.020 -1UZ plan-1 OAA 0.020 -1UZ plan-1 OAE 0.020 -1UZ plan-2 CAD 0.020 -1UZ plan-2 CAL 0.020 -1UZ plan-2 CAM 0.020 -1UZ plan-2 CAN 0.020 -1UZ plan-2 CAO 0.020 -1UZ plan-2 CAP 0.020 -1UZ plan-2 CAQ 0.020 -1UZ plan-2 CAR 0.020 -1UZ plan-2 H6 0.020 -1UZ plan-2 H7 0.020 -1UZ plan-2 H8 0.020 -1UZ plan-2 H9 0.020 +1UZ plan-1 CAB 0.020 +1UZ plan-1 CAC 0.020 +1UZ plan-1 CAD 0.020 +1UZ plan-1 CAF 0.020 +1UZ plan-1 CAG 0.020 +1UZ plan-1 CAJ 0.020 +1UZ plan-1 CAK 0.020 +1UZ plan-1 CAL 0.020 +1UZ plan-1 H1 0.020 +1UZ plan-1 OAA 0.020 +1UZ plan-1 OAE 0.020 +1UZ plan-2 CAD 0.020 +1UZ plan-2 CAL 0.020 +1UZ plan-2 CAM 0.020 +1UZ plan-2 CAN 0.020 +1UZ plan-2 CAO 0.020 +1UZ plan-2 CAP 0.020 +1UZ plan-2 CAQ 0.020 +1UZ plan-2 CAR 0.020 +1UZ plan-2 H6 0.020 +1UZ plan-2 H7 0.020 +1UZ plan-2 H8 0.020 +1UZ plan-2 H9 0.020 +1UZ plan-3 CAB 0.020 +1UZ plan-3 CAF 0.020 +1UZ plan-3 CAG 0.020 +1UZ plan-3 CAH 0.020 +1UZ plan-3 CAI 0.020 +1UZ plan-3 CAJ 0.020 +1UZ plan-3 CAK 0.020 +1UZ plan-3 H2 0.020 +1UZ plan-3 H3 0.020 +1UZ plan-3 H4 0.020 +1UZ plan-3 H5 0.020 +1UZ plan-3 OAE 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1UZ ring-1 CAC YES +1UZ ring-1 CAB YES +1UZ ring-1 CAK YES +1UZ ring-1 CAF YES +1UZ ring-1 OAE YES +1UZ ring-1 CAD YES +1UZ ring-2 CAL YES +1UZ ring-2 CAM YES +1UZ ring-2 CAN YES +1UZ ring-2 CAO YES +1UZ ring-2 CAP YES +1UZ ring-2 CAQ YES +1UZ ring-3 CAK YES +1UZ ring-3 CAJ YES +1UZ ring-3 CAI YES +1UZ ring-3 CAH YES +1UZ ring-3 CAG YES +1UZ ring-3 CAF YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1UZ SMILES ACDLabs 12.01 N#Cc3ccc(C=2Oc1ccccc1C(=O)C=2)cc3 -1UZ InChI InChI 1.03 InChI=1S/C16H9NO2/c17-10-11-5-7-12(8-6-11)16-9-14(18)13-3-1-2-4-15(13)19-16/h1-9H -1UZ InChIKey InChI 1.03 VDQXIGZGRYCKAE-UHFFFAOYSA-N -1UZ SMILES_CANONICAL CACTVS 3.370 O=C1C=C(Oc2ccccc12)c3ccc(cc3)C#N -1UZ SMILES CACTVS 3.370 O=C1C=C(Oc2ccccc12)c3ccc(cc3)C#N -1UZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)C#N -1UZ SMILES "OpenEye OEToolkits" 1.7.6 c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)C#N +1UZ SMILES ACDLabs 12.01 "N#Cc3ccc(C=2Oc1ccccc1C(=O)C=2)cc3" +1UZ InChI InChI 1.03 "InChI=1S/C16H9NO2/c17-10-11-5-7-12(8-6-11)16-9-14(18)13-3-1-2-4-15(13)19-16/h1-9H" +1UZ InChIKey InChI 1.03 VDQXIGZGRYCKAE-UHFFFAOYSA-N +1UZ SMILES_CANONICAL CACTVS 3.370 "O=C1C=C(Oc2ccccc12)c3ccc(cc3)C#N" +1UZ SMILES CACTVS 3.370 "O=C1C=C(Oc2ccccc12)c3ccc(cc3)C#N" +1UZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)C#N" +1UZ SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1UZ acedrg 243 "dictionary generator" -1UZ acedrg_database 11 "data source" -1UZ rdkit 2017.03.2 "Chemoinformatics tool" -1UZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1UZ acedrg 326 "dictionary generator" +1UZ acedrg_database 12 "data source" +1UZ rdkit 2023.03.3 "Chemoinformatics tool" +1UZ servalcat 0.4.120 'optimization tool' diff --git a/1/1W1.cif b/1/1W1.cif index a7dc046b2..1af427cfa 100644 --- a/1/1W1.cif +++ b/1/1W1.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,114 +7,162 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1W1 1W1 2-[(3aR,7aR)-2-amino-7a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[5,4-c]pyridin-5(4H)-yl]pyridine-3-carbonitrile NON-POLYMER 41 26 . -# +1W1 1W1 "2-[(3aR,7aR)-2-amino-7a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[5,4-c]pyridin-5(4H)-yl]pyridine-3-carbonitrile" NON-POLYMER 41 26 . + data_comp_1W1 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1W1 C4 C CR6 0 17.764 -7.383 19.682 -1W1 C6 C CR16 0 18.912 -7.735 21.658 -1W1 C8 C CH2 0 16.242 -8.491 18.055 -1W1 C10 C CT 0 14.381 -7.076 17.049 -1W1 C17 C CR6 0 12.864 -7.041 16.835 -1W1 C20 C CR6 0 10.128 -6.990 16.455 -1W1 C21 C CR16 0 10.616 -6.951 17.739 -1W1 C22 C CR6 0 11.981 -6.979 17.920 -1W1 C1 C CR16 0 20.121 -7.336 21.123 -1W1 C2 C CR16 0 20.152 -6.941 19.800 -1W1 C3 C CR6 0 18.978 -6.954 19.049 -1W1 N5 N NRD6 0 17.753 -7.765 20.973 -1W1 N7 N NR6 0 16.577 -7.418 18.998 -1W1 C9 C CH2 0 14.790 -8.435 17.612 -1W1 C11 C CH1 0 14.939 -5.913 17.925 -1W1 C12 C CH2 0 15.595 -6.344 19.228 -1W1 O13 O O2 0 15.938 -5.266 17.077 -1W1 C14 C CR5 0 15.900 -5.903 15.881 -1W1 N15 N NRD5 0 15.105 -6.907 15.770 -1W1 N16 N NH2 0 16.710 -5.412 14.953 -1W1 C18 C CR16 0 12.311 -7.084 15.547 -1W1 C19 C CR16 0 10.937 -7.056 15.357 -1W1 F23 F F 0 12.439 -6.941 19.188 -1W1 F24 F F 0 8.783 -6.963 16.277 -1W1 C25 C CSP 0 19.002 -6.542 17.668 -1W1 N26 N NSP 0 18.982 -6.211 16.568 -1W1 H1 H H 0 18.889 -8.006 22.561 -1W1 H2 H H 0 16.841 -8.427 17.252 -1W1 H3 H H 0 16.408 -9.379 18.492 -1W1 H4 H H 0 10.038 -6.906 18.479 -1W1 H5 H H 0 20.905 -7.334 21.648 -1W1 H6 H H 0 20.964 -6.662 19.404 -1W1 H7 H H 0 14.214 -8.661 18.382 -1W1 H8 H H 0 14.644 -9.124 16.919 -1W1 H9 H H 0 14.225 -5.263 18.123 -1W1 H10 H H 0 16.043 -5.577 19.633 -1W1 H11 H H 0 14.920 -6.660 19.856 -1W1 H12 H H 0 16.768 -4.551 14.864 -1W1 H13 H H 0 17.161 -5.964 14.459 -1W1 H14 H H 0 12.874 -7.129 14.795 -1W1 H15 H H 0 10.579 -7.081 14.488 +1W1 C4 C4 C CR6 0 17.875 -7.404 19.547 +1W1 C6 C6 C CR16 0 18.662 -7.082 21.726 +1W1 C8 C8 C CH2 0 16.488 -8.317 17.647 +1W1 C10 C10 C CT 0 14.374 -7.033 16.913 +1W1 C17 C17 C CR6 0 12.844 -7.165 16.881 +1W1 C20 C20 C CR6 0 10.080 -7.406 16.794 +1W1 C21 C21 C CR16 0 10.693 -7.441 18.007 +1W1 C22 C22 C CR6 0 12.067 -7.320 18.032 +1W1 C1 C1 C CR16 0 19.924 -7.496 21.440 +1W1 C2 C2 C CR16 0 20.196 -7.903 20.155 +1W1 C3 C3 C CR6 0 19.184 -7.902 19.190 +1W1 N5 N5 N N20 0 17.656 -7.052 20.834 +1W1 N7 N7 N NH0 0 16.757 -7.360 18.736 +1W1 C9 C9 C CH2 0 15.009 -8.410 17.292 +1W1 C11 C11 C CH1 0 14.910 -5.831 17.760 +1W1 C12 C12 C CH2 0 15.819 -6.216 18.927 +1W1 O13 O13 O O 0 15.655 -4.993 16.825 +1W1 C14 C14 C CR5 0 15.556 -5.596 15.617 +1W1 N15 N15 N N20 0 14.912 -6.713 15.575 +1W1 N16 N16 N NH2 0 16.160 -4.972 14.615 +1W1 C18 C18 C CR16 0 12.144 -7.141 15.672 +1W1 C19 C19 C CR16 0 10.761 -7.259 15.621 +1W1 F23 F23 F F 0 12.650 -7.360 19.251 +1W1 F24 F24 F F 0 8.728 -7.523 16.755 +1W1 C25 C25 C CSP 0 19.568 -8.322 17.870 +1W1 N26 N26 N NSP 0 19.878 -8.654 16.821 +1W1 H1 H1 H H 0 18.473 -6.804 22.607 +1W1 H2 H2 H H 0 16.993 -8.041 16.842 +1W1 H3 H3 H H 0 16.815 -9.212 17.915 +1W1 H4 H4 H H 0 10.202 -7.544 18.810 +1W1 H5 H5 H H 0 20.595 -7.504 22.105 +1W1 H6 H6 H H 0 21.064 -8.196 19.924 +1W1 H7 H7 H H 0 14.901 -9.023 16.536 +1W1 H8 H8 H H 0 14.521 -8.792 18.050 +1W1 H9 H9 H H 0 14.148 -5.297 18.097 +1W1 H10 H10 H H 0 15.236 -6.410 19.687 +1W1 H11 H11 H H 0 16.333 -5.414 19.144 +1W1 H12 H12 H H 0 16.570 -4.208 14.769 +1W1 H13 H13 H H 0 16.133 -5.343 13.817 +1W1 H14 H14 H H 0 12.615 -7.040 14.865 +1W1 H15 H15 H H 0 10.303 -7.240 14.799 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1W1 C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(N[6]C[6]2){1|C<3>,2|C<4>,6|H<1>} +1W1 C6 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +1W1 C8 C[6](N[6]C[6a]C[6])(C[6]C[5,6]HH)(H)2{1|C<4>,2|C<3>,2|H<1>,2|N<2>} +1W1 C10 C[5,6](C[5,6]C[6]O[5]H)(C[6a]C[6a]2)(C[6]C[6]HH)(N[5]C[5]){1|F<1>,2|C<3>,2|N<3>,5|H<1>} +1W1 C17 C[6a](C[5,6]C[5,6]C[6]N[5])(C[6a]C[6a]F)(C[6a]C[6a]H){1|O<2>,2|C<3>,2|C<4>,5|H<1>} +1W1 C20 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|F<1>,1|H<1>} +1W1 C21 C[6a](C[6a]C[6a]F)2(H){1|C<3>,1|C<4>,1|H<1>} +1W1 C22 C[6a](C[6a]C[5,6]C[6a])(C[6a]C[6a]H)(F){1|C<3>,1|F<1>,1|H<1>,1|N<2>,2|C<4>} +1W1 C1 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<2>,1|C<3>} +1W1 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>} +1W1 C3 C[6a](C[6a]N[6a]N[6])(C[6a]C[6a]H)(CN){1|C<3>,1|H<1>,2|C<4>} +1W1 N5 N[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +1W1 N7 N[6](C[6a]C[6a]N[6a])(C[6]C[5,6]HH)(C[6]C[6]HH){1|C<2>,1|C<4>,1|O<2>,2|C<3>,3|H<1>} +1W1 C9 C[6](C[5,6]C[5,6]C[6a]N[5])(C[6]N[6]HH)(H)2{1|C<4>,1|H<1>,1|O<2>,4|C<3>} +1W1 C11 C[5,6](C[5,6]C[6a]C[6]N[5])(C[6]N[6]HH)(O[5]C[5])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>} +1W1 C12 C[6](C[5,6]C[5,6]O[5]H)(N[6]C[6a]C[6])(H)2{1|C<4>,2|H<1>,2|N<2>,3|C<3>} +1W1 O13 O[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]N){1|C<3>,1|C<4>,1|N<3>,2|H<1>} +1W1 C14 C[5](N[5]C[5,6])(O[5]C[5,6])(NHH){1|C<3>,1|H<1>,2|C<4>} +1W1 N15 N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]O[5]N){2|C<3>,2|C<4>,3|H<1>} +1W1 N16 N(C[5]N[5]O[5])(H)2 +1W1 C18 C[6a](C[6a]C[5,6]C[6a])(C[6a]C[6a]H)(H){1|C<3>,1|N<2>,2|C<4>,2|F<1>} +1W1 C19 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +1W1 F23 F(C[6a]C[6a]2) +1W1 F24 F(C[6a]C[6a]2) +1W1 C25 C(C[6a]C[6a]2)(N) +1W1 N26 N(CC[6a]) +1W1 H1 H(C[6a]C[6a]N[6a]) +1W1 H2 H(C[6]C[6]N[6]H) +1W1 H3 H(C[6]C[6]N[6]H) +1W1 H4 H(C[6a]C[6a]2) +1W1 H5 H(C[6a]C[6a]2) +1W1 H6 H(C[6a]C[6a]2) +1W1 H7 H(C[6]C[5,6]C[6]H) +1W1 H8 H(C[6]C[5,6]C[6]H) +1W1 H9 H(C[5,6]C[5,6]C[6]O[5]) +1W1 H10 H(C[6]C[5,6]N[6]H) +1W1 H11 H(C[6]C[5,6]N[6]H) +1W1 H12 H(NC[5]H) +1W1 H13 H(NC[5]H) +1W1 H14 H(C[6a]C[6a]2) +1W1 H15 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1W1 C14 N16 SINGLE n 1.325 0.0100 1.325 0.0100 -1W1 C14 N15 DOUBLE n 1.291 0.0162 1.291 0.0162 -1W1 C10 N15 SINGLE n 1.470 0.0200 1.470 0.0200 -1W1 C18 C19 SINGLE y 1.385 0.0100 1.385 0.0100 -1W1 C20 C19 DOUBLE y 1.365 0.0159 1.365 0.0159 -1W1 C17 C18 DOUBLE y 1.393 0.0100 1.393 0.0100 -1W1 O13 C14 SINGLE n 1.358 0.0100 1.358 0.0100 -1W1 C20 F24 SINGLE n 1.357 0.0100 1.357 0.0100 -1W1 C25 N26 TRIPLE n 1.149 0.0200 1.149 0.0200 -1W1 C20 C21 SINGLE y 1.368 0.0158 1.368 0.0158 -1W1 C10 C17 SINGLE n 1.521 0.0100 1.521 0.0100 -1W1 C10 C9 SINGLE n 1.522 0.0100 1.522 0.0100 -1W1 C10 C11 SINGLE n 1.541 0.0159 1.541 0.0159 -1W1 C17 C22 SINGLE y 1.389 0.0100 1.389 0.0100 -1W1 C11 O13 SINGLE n 1.460 0.0100 1.460 0.0100 -1W1 C8 C9 SINGLE n 1.505 0.0200 1.505 0.0200 -1W1 C8 N7 SINGLE n 1.463 0.0105 1.463 0.0105 -1W1 C3 C25 SINGLE n 1.440 0.0102 1.440 0.0102 -1W1 C11 C12 SINGLE n 1.515 0.0132 1.515 0.0132 -1W1 C21 C22 DOUBLE y 1.372 0.0106 1.372 0.0106 -1W1 C22 F23 SINGLE n 1.348 0.0100 1.348 0.0100 -1W1 N7 C12 SINGLE n 1.469 0.0100 1.469 0.0100 -1W1 C4 N7 SINGLE n 1.364 0.0191 1.364 0.0191 -1W1 C4 C3 DOUBLE y 1.425 0.0142 1.425 0.0142 -1W1 C2 C3 SINGLE y 1.392 0.0100 1.392 0.0100 -1W1 C4 N5 SINGLE y 1.339 0.0118 1.339 0.0118 -1W1 C1 C2 DOUBLE y 1.379 0.0100 1.379 0.0100 -1W1 C6 N5 DOUBLE y 1.342 0.0100 1.342 0.0100 -1W1 C6 C1 SINGLE y 1.374 0.0152 1.374 0.0152 -1W1 C6 H1 SINGLE n 1.082 0.0130 0.943 0.0178 -1W1 C8 H2 SINGLE n 1.089 0.0100 1.004 0.0200 -1W1 C8 H3 SINGLE n 1.089 0.0100 1.004 0.0200 -1W1 C21 H4 SINGLE n 1.082 0.0130 0.940 0.0146 -1W1 C1 H5 SINGLE n 1.082 0.0130 0.943 0.0100 -1W1 C2 H6 SINGLE n 1.082 0.0130 0.945 0.0100 -1W1 C9 H7 SINGLE n 1.089 0.0100 0.988 0.0166 -1W1 C9 H8 SINGLE n 1.089 0.0100 0.988 0.0166 -1W1 C11 H9 SINGLE n 1.089 0.0100 0.986 0.0149 -1W1 C12 H10 SINGLE n 1.089 0.0100 0.975 0.0156 -1W1 C12 H11 SINGLE n 1.089 0.0100 0.975 0.0156 -1W1 N16 H12 SINGLE n 1.016 0.0100 0.868 0.0200 -1W1 N16 H13 SINGLE n 1.016 0.0100 0.868 0.0200 -1W1 C18 H14 SINGLE n 1.082 0.0130 0.943 0.0194 -1W1 C19 H15 SINGLE n 1.082 0.0130 0.940 0.0141 +1W1 C14 N16 SINGLE n 1.325 0.0100 1.325 0.0100 +1W1 C14 N15 DOUBLE n 1.291 0.0100 1.291 0.0100 +1W1 C10 N15 SINGLE n 1.470 0.0126 1.470 0.0126 +1W1 C18 C19 SINGLE y 1.388 0.0100 1.388 0.0100 +1W1 C20 C19 DOUBLE y 1.369 0.0145 1.369 0.0145 +1W1 C17 C18 DOUBLE y 1.390 0.0100 1.390 0.0100 +1W1 O13 C14 SINGLE n 1.356 0.0100 1.356 0.0100 +1W1 C20 F24 SINGLE n 1.357 0.0100 1.357 0.0100 +1W1 C25 N26 TRIPLE n 1.143 0.0104 1.143 0.0104 +1W1 C20 C21 SINGLE y 1.369 0.0181 1.369 0.0181 +1W1 C10 C17 SINGLE n 1.522 0.0100 1.522 0.0100 +1W1 C10 C9 SINGLE n 1.526 0.0200 1.526 0.0200 +1W1 C10 C11 SINGLE n 1.547 0.0129 1.547 0.0129 +1W1 C17 C22 SINGLE y 1.389 0.0100 1.389 0.0100 +1W1 C11 O13 SINGLE n 1.459 0.0103 1.459 0.0103 +1W1 C8 C9 SINGLE n 1.508 0.0166 1.508 0.0166 +1W1 C8 N7 SINGLE n 1.464 0.0101 1.464 0.0101 +1W1 C3 C25 SINGLE n 1.436 0.0100 1.436 0.0100 +1W1 C11 C12 SINGLE n 1.516 0.0145 1.516 0.0145 +1W1 C21 C22 DOUBLE y 1.380 0.0127 1.380 0.0127 +1W1 C22 F23 SINGLE n 1.351 0.0100 1.351 0.0100 +1W1 N7 C12 SINGLE n 1.469 0.0135 1.469 0.0135 +1W1 C4 N7 SINGLE n 1.356 0.0136 1.356 0.0136 +1W1 C4 C3 DOUBLE y 1.428 0.0125 1.428 0.0125 +1W1 C2 C3 SINGLE y 1.399 0.0100 1.399 0.0100 +1W1 C4 N5 SINGLE y 1.341 0.0127 1.341 0.0127 +1W1 C1 C2 DOUBLE y 1.379 0.0100 1.379 0.0100 +1W1 C6 N5 DOUBLE y 1.344 0.0100 1.344 0.0100 +1W1 C6 C1 SINGLE y 1.373 0.0197 1.373 0.0197 +1W1 C6 H1 SINGLE n 1.085 0.0150 0.943 0.0175 +1W1 C8 H2 SINGLE n 1.092 0.0100 0.990 0.0100 +1W1 C8 H3 SINGLE n 1.092 0.0100 0.990 0.0100 +1W1 C21 H4 SINGLE n 1.085 0.0150 0.947 0.0200 +1W1 C1 H5 SINGLE n 1.085 0.0150 0.944 0.0182 +1W1 C2 H6 SINGLE n 1.085 0.0150 0.945 0.0100 +1W1 C9 H7 SINGLE n 1.092 0.0100 0.979 0.0114 +1W1 C9 H8 SINGLE n 1.092 0.0100 0.979 0.0114 +1W1 C11 H9 SINGLE n 1.092 0.0100 0.990 0.0187 +1W1 C12 H10 SINGLE n 1.092 0.0100 0.977 0.0102 +1W1 C12 H11 SINGLE n 1.092 0.0100 0.977 0.0102 +1W1 N16 H12 SINGLE n 1.013 0.0120 0.880 0.0200 +1W1 N16 H13 SINGLE n 1.013 0.0120 0.880 0.0200 +1W1 C18 H14 SINGLE n 1.085 0.0150 0.942 0.0159 +1W1 C19 H15 SINGLE n 1.085 0.0150 0.941 0.0150 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -123,82 +170,83 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1W1 N7 C4 C3 120.976 1.50 -1W1 N7 C4 N5 118.109 1.50 -1W1 C3 C4 N5 120.915 1.50 -1W1 N5 C6 C1 124.138 1.50 -1W1 N5 C6 H1 117.439 1.88 -1W1 C1 C6 H1 118.415 1.50 -1W1 C9 C8 N7 110.569 1.50 -1W1 C9 C8 H2 110.066 3.00 -1W1 C9 C8 H3 110.066 3.00 -1W1 N7 C8 H2 109.564 1.50 -1W1 N7 C8 H3 109.564 1.50 -1W1 H2 C8 H3 108.194 1.50 -1W1 N15 C10 C17 110.176 2.15 -1W1 N15 C10 C9 110.720 2.31 -1W1 N15 C10 C11 106.484 2.75 -1W1 C17 C10 C9 111.590 2.27 -1W1 C17 C10 C11 113.179 3.00 -1W1 C9 C10 C11 111.036 2.95 -1W1 C18 C17 C10 120.463 1.86 -1W1 C18 C17 C22 119.073 1.66 -1W1 C10 C17 C22 120.463 1.86 -1W1 C19 C20 F24 118.684 1.50 -1W1 C19 C20 C21 123.164 1.50 -1W1 F24 C20 C21 118.152 1.50 -1W1 C20 C21 C22 117.538 1.50 -1W1 C20 C21 H4 121.690 1.50 -1W1 C22 C21 H4 120.772 1.50 -1W1 C17 C22 C21 120.586 1.50 -1W1 C17 C22 F23 120.501 1.50 -1W1 C21 C22 F23 118.913 1.50 -1W1 C2 C1 C6 118.499 1.50 -1W1 C2 C1 H5 120.756 1.50 -1W1 C6 C1 H5 120.744 1.50 -1W1 C3 C2 C1 119.884 1.50 -1W1 C3 C2 H6 119.890 1.50 -1W1 C1 C2 H6 120.227 1.50 -1W1 C25 C3 C4 120.450 2.59 -1W1 C25 C3 C2 120.341 1.50 -1W1 C4 C3 C2 119.210 1.50 -1W1 C4 N5 C6 117.362 1.50 -1W1 C8 N7 C12 115.139 2.92 -1W1 C8 N7 C4 123.925 1.63 -1W1 C12 N7 C4 120.936 3.00 -1W1 C10 C9 C8 111.476 2.14 -1W1 C10 C9 H7 109.176 1.50 -1W1 C10 C9 H8 109.176 1.50 -1W1 C8 C9 H7 109.121 1.50 -1W1 C8 C9 H8 109.121 1.50 -1W1 H7 C9 H8 107.954 1.50 -1W1 C10 C11 O13 103.711 1.50 -1W1 C10 C11 C12 111.036 2.95 -1W1 C10 C11 H9 109.946 2.14 -1W1 O13 C11 C12 109.849 1.50 -1W1 O13 C11 H9 109.216 1.50 -1W1 C12 C11 H9 109.484 1.50 -1W1 C11 C12 N7 109.465 1.87 -1W1 C11 C12 H10 110.307 1.97 -1W1 C11 C12 H11 110.307 1.97 -1W1 N7 C12 H10 109.337 1.50 -1W1 N7 C12 H11 109.337 1.50 -1W1 H10 C12 H11 108.243 1.50 -1W1 C14 O13 C11 106.411 1.50 -1W1 N16 C14 N15 127.217 1.50 -1W1 N16 C14 O13 115.107 1.50 -1W1 N15 C14 O13 117.691 1.50 -1W1 C14 N15 C10 107.969 2.01 -1W1 C14 N16 H12 118.736 2.80 -1W1 C14 N16 H13 118.736 2.80 -1W1 H12 N16 H13 122.528 2.85 -1W1 C19 C18 C17 120.789 1.50 -1W1 C19 C18 H14 119.756 1.50 -1W1 C17 C18 H14 119.455 1.50 -1W1 C18 C19 C20 118.850 1.50 -1W1 C18 C19 H15 120.109 1.50 -1W1 C20 C19 H15 121.042 1.50 -1W1 N26 C25 C3 177.968 1.50 +1W1 N7 C4 C3 122.739 3.00 +1W1 N7 C4 N5 116.967 1.50 +1W1 C3 C4 N5 120.295 1.94 +1W1 N5 C6 C1 123.923 1.50 +1W1 N5 C6 H1 117.750 1.50 +1W1 C1 C6 H1 118.327 1.50 +1W1 C9 C8 N7 110.445 1.55 +1W1 C9 C8 H2 109.730 1.50 +1W1 C9 C8 H3 109.730 1.50 +1W1 N7 C8 H2 109.612 1.50 +1W1 N7 C8 H3 109.612 1.50 +1W1 H2 C8 H3 108.161 1.50 +1W1 N15 C10 C17 108.862 3.00 +1W1 N15 C10 C9 111.024 3.00 +1W1 N15 C10 C11 106.926 3.00 +1W1 C17 C10 C9 110.061 1.50 +1W1 C17 C10 C11 113.919 3.00 +1W1 C9 C10 C11 111.083 3.00 +1W1 C18 C17 C10 120.587 3.00 +1W1 C18 C17 C22 118.827 2.58 +1W1 C10 C17 C22 120.587 3.00 +1W1 C19 C20 F24 118.841 1.50 +1W1 C19 C20 C21 122.887 1.50 +1W1 F24 C20 C21 118.273 1.50 +1W1 C20 C21 C22 117.245 1.50 +1W1 C20 C21 H4 121.860 1.50 +1W1 C22 C21 H4 120.895 1.50 +1W1 C17 C22 C21 122.967 1.50 +1W1 C17 C22 F23 118.925 2.52 +1W1 C21 C22 F23 118.108 1.50 +1W1 C2 C1 C6 118.685 1.50 +1W1 C2 C1 H5 120.673 1.50 +1W1 C6 C1 H5 120.642 1.50 +1W1 C3 C2 C1 120.149 1.50 +1W1 C3 C2 H6 119.734 1.50 +1W1 C1 C2 H6 120.118 1.50 +1W1 C25 C3 C4 121.708 3.00 +1W1 C25 C3 C2 118.945 1.50 +1W1 C4 C3 C2 119.347 1.61 +1W1 C4 N5 C6 117.601 1.50 +1W1 C8 N7 C12 116.267 3.00 +1W1 C8 N7 C4 123.358 3.00 +1W1 C12 N7 C4 120.376 3.00 +1W1 C10 C9 C8 112.040 1.50 +1W1 C10 C9 H7 109.009 1.50 +1W1 C10 C9 H8 109.009 1.50 +1W1 C8 C9 H7 109.454 1.50 +1W1 C8 C9 H8 109.454 1.50 +1W1 H7 C9 H8 107.946 1.50 +1W1 C10 C11 O13 103.856 2.88 +1W1 C10 C11 C12 111.083 3.00 +1W1 C10 C11 H9 109.833 3.00 +1W1 O13 C11 C12 109.728 1.50 +1W1 O13 C11 H9 109.186 3.00 +1W1 C12 C11 H9 109.858 1.50 +1W1 C11 C12 N7 109.923 3.00 +1W1 C11 C12 H10 109.735 2.99 +1W1 C11 C12 H11 109.735 2.99 +1W1 N7 C12 H10 109.319 1.50 +1W1 N7 C12 H11 109.319 1.50 +1W1 H10 C12 H11 108.204 1.50 +1W1 C14 O13 C11 106.550 1.50 +1W1 N16 C14 N15 127.397 1.50 +1W1 N16 C14 O13 115.042 1.50 +1W1 N15 C14 O13 117.561 1.50 +1W1 C14 N15 C10 107.976 3.00 +1W1 C14 N16 H12 118.506 3.00 +1W1 C14 N16 H13 118.506 3.00 +1W1 H12 N16 H13 122.988 3.00 +1W1 C19 C18 C17 120.508 1.50 +1W1 C19 C18 H14 119.906 1.50 +1W1 C17 C18 H14 119.585 1.50 +1W1 C18 C19 C20 117.566 1.50 +1W1 C18 C19 H15 121.367 1.50 +1W1 C20 C19 H15 121.067 1.50 +1W1 N26 C25 C3 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -209,32 +257,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1W1 const_24 C25 C3 C4 N7 0.000 10.0 2 -1W1 const_44 N7 C4 N5 C6 180.000 10.0 2 -1W1 sp2_sp2_9 C3 C4 N7 C8 180.000 5.0 2 -1W1 other_tor_1 N26 C25 C3 C4 90.000 10.0 1 -1W1 sp2_sp3_1 C8 N7 C12 C11 0.000 10.0 6 -1W1 sp3_sp3_28 C10 C11 C12 N7 -60.000 10.0 3 -1W1 sp3_sp3_37 C10 C11 O13 C14 -60.000 10.0 3 -1W1 sp2_sp2_4 N16 C14 O13 C11 180.000 5.0 2 -1W1 sp2_sp2_2 N16 C14 N15 C10 180.000 5.0 2 -1W1 sp2_sp2_5 N15 C14 N16 H12 180.000 5.0 2 -1W1 const_37 C1 C6 N5 C4 0.000 10.0 2 -1W1 const_33 C2 C1 C6 N5 0.000 10.0 2 -1W1 const_sp2_sp2_5 C17 C18 C19 C20 0.000 5.0 2 -1W1 sp2_sp3_16 C12 N7 C8 C9 0.000 10.0 6 -1W1 sp3_sp3_1 N7 C8 C9 C10 60.000 10.0 3 -1W1 sp3_sp3_13 N15 C10 C9 C8 180.000 10.0 3 -1W1 sp3_sp3_19 N15 C10 C11 O13 60.000 10.0 3 -1W1 sp2_sp3_8 C14 N15 C10 C17 120.000 10.0 6 -1W1 sp2_sp3_10 C18 C17 C10 N15 150.000 10.0 6 -1W1 const_sp2_sp2_3 C10 C17 C18 C19 180.000 5.0 2 -1W1 const_40 C18 C17 C22 F23 180.000 10.0 2 -1W1 const_10 C18 C19 C20 F24 180.000 10.0 2 -1W1 const_15 F24 C20 C21 C22 180.000 10.0 2 -1W1 const_18 C20 C21 C22 F23 180.000 10.0 2 -1W1 const_29 C6 C1 C2 C3 0.000 10.0 2 -1W1 const_26 C1 C2 C3 C25 180.000 10.0 2 +1W1 const_0 C25 C3 C4 N7 0.000 0.0 1 +1W1 const_1 N7 C4 N5 C6 180.000 0.0 1 +1W1 sp2_sp2_1 C3 C4 N7 C8 180.000 5.0 2 +1W1 sp2_sp3_1 C8 N7 C12 C11 0.000 20.0 6 +1W1 sp3_sp3_1 C10 C11 C12 N7 -60.000 10.0 3 +1W1 sp2_sp3_2 C10 C11 O13 C14 -60.000 20.0 3 +1W1 sp2_sp2_2 N16 C14 O13 C11 180.000 5.0 1 +1W1 sp2_sp2_3 N16 C14 N15 C10 180.000 5.0 1 +1W1 sp2_sp2_4 N15 C14 N16 H12 180.000 5.0 2 +1W1 const_2 C1 C6 N5 C4 0.000 0.0 1 +1W1 const_3 C2 C1 C6 N5 0.000 0.0 1 +1W1 const_4 C17 C18 C19 C20 0.000 0.0 1 +1W1 sp2_sp3_3 C12 N7 C8 C9 0.000 20.0 6 +1W1 sp3_sp3_2 N7 C8 C9 C10 60.000 10.0 3 +1W1 sp3_sp3_3 N15 C10 C9 C8 180.000 10.0 3 +1W1 sp3_sp3_4 N15 C10 C11 O13 60.000 10.0 3 +1W1 sp2_sp3_4 C14 N15 C10 C17 120.000 20.0 6 +1W1 sp2_sp3_5 C18 C17 C10 N15 150.000 20.0 6 +1W1 const_5 C10 C17 C18 C19 180.000 0.0 1 +1W1 const_6 C18 C17 C22 F23 180.000 0.0 1 +1W1 const_7 C18 C19 C20 F24 180.000 0.0 1 +1W1 const_8 F24 C20 C21 C22 180.000 0.0 1 +1W1 const_9 C20 C21 C22 F23 180.000 0.0 1 +1W1 const_10 C6 C1 C2 C3 0.000 0.0 1 +1W1 const_11 C1 C2 C3 C25 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -243,67 +291,99 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1W1 chir_1 C10 N15 C11 C17 negative -1W1 chir_2 C11 O13 C10 C12 negative +1W1 chir_1 C10 N15 C11 C17 negative +1W1 chir_2 C11 O13 C10 C12 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1W1 plan-1 C1 0.020 -1W1 plan-1 C2 0.020 -1W1 plan-1 C25 0.020 -1W1 plan-1 C3 0.020 -1W1 plan-1 C4 0.020 -1W1 plan-1 C6 0.020 -1W1 plan-1 H1 0.020 -1W1 plan-1 H5 0.020 -1W1 plan-1 H6 0.020 -1W1 plan-1 N5 0.020 -1W1 plan-1 N7 0.020 -1W1 plan-2 C10 0.020 -1W1 plan-2 C17 0.020 -1W1 plan-2 C18 0.020 -1W1 plan-2 C19 0.020 -1W1 plan-2 C20 0.020 -1W1 plan-2 C21 0.020 -1W1 plan-2 C22 0.020 -1W1 plan-2 F23 0.020 -1W1 plan-2 F24 0.020 -1W1 plan-2 H14 0.020 -1W1 plan-2 H15 0.020 -1W1 plan-2 H4 0.020 -1W1 plan-3 C12 0.020 -1W1 plan-3 C4 0.020 -1W1 plan-3 C8 0.020 -1W1 plan-3 N7 0.020 -1W1 plan-4 C14 0.020 -1W1 plan-4 N15 0.020 -1W1 plan-4 N16 0.020 -1W1 plan-4 O13 0.020 -1W1 plan-5 C14 0.020 -1W1 plan-5 H12 0.020 -1W1 plan-5 H13 0.020 -1W1 plan-5 N16 0.020 +1W1 plan-1 C1 0.020 +1W1 plan-1 C2 0.020 +1W1 plan-1 C25 0.020 +1W1 plan-1 C3 0.020 +1W1 plan-1 C4 0.020 +1W1 plan-1 C6 0.020 +1W1 plan-1 H1 0.020 +1W1 plan-1 H5 0.020 +1W1 plan-1 H6 0.020 +1W1 plan-1 N5 0.020 +1W1 plan-1 N7 0.020 +1W1 plan-2 C10 0.020 +1W1 plan-2 C17 0.020 +1W1 plan-2 C18 0.020 +1W1 plan-2 C19 0.020 +1W1 plan-2 C20 0.020 +1W1 plan-2 C21 0.020 +1W1 plan-2 C22 0.020 +1W1 plan-2 F23 0.020 +1W1 plan-2 F24 0.020 +1W1 plan-2 H14 0.020 +1W1 plan-2 H15 0.020 +1W1 plan-2 H4 0.020 +1W1 plan-3 C12 0.020 +1W1 plan-3 C4 0.020 +1W1 plan-3 C8 0.020 +1W1 plan-3 N7 0.020 +1W1 plan-4 C14 0.020 +1W1 plan-4 N15 0.020 +1W1 plan-4 N16 0.020 +1W1 plan-4 O13 0.020 +1W1 plan-5 C14 0.020 +1W1 plan-5 H12 0.020 +1W1 plan-5 H13 0.020 +1W1 plan-5 N16 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1W1 ring-1 C4 YES +1W1 ring-1 C6 YES +1W1 ring-1 C1 YES +1W1 ring-1 C2 YES +1W1 ring-1 C3 YES +1W1 ring-1 N5 YES +1W1 ring-2 C8 NO +1W1 ring-2 C10 NO +1W1 ring-2 N7 NO +1W1 ring-2 C9 NO +1W1 ring-2 C11 NO +1W1 ring-2 C12 NO +1W1 ring-3 C10 NO +1W1 ring-3 C11 NO +1W1 ring-3 O13 NO +1W1 ring-3 C14 NO +1W1 ring-3 N15 NO +1W1 ring-4 C17 YES +1W1 ring-4 C20 YES +1W1 ring-4 C21 YES +1W1 ring-4 C22 YES +1W1 ring-4 C18 YES +1W1 ring-4 C19 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1W1 SMILES ACDLabs 12.01 Fc1ccc(c(F)c1)C42N=C(OC2CN(c3ncccc3C#N)CC4)N -1W1 InChI InChI 1.03 InChI=1S/C18H15F2N5O/c19-12-3-4-13(14(20)8-12)18-5-7-25(10-15(18)26-17(22)24-18)16-11(9-21)2-1-6-23-16/h1-4,6,8,15H,5,7,10H2,(H2,22,24)/t15-,18-/m1/s1 -1W1 InChIKey InChI 1.03 RDCJBIHDYIOWEV-CRAIPNDOSA-N -1W1 SMILES_CANONICAL CACTVS 3.385 NC1=N[C@]2(CCN(C[C@H]2O1)c3ncccc3C#N)c4ccc(F)cc4F -1W1 SMILES CACTVS 3.385 NC1=N[C]2(CCN(C[CH]2O1)c3ncccc3C#N)c4ccc(F)cc4F -1W1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(c(nc1)N2CC[C@]3([C@@H](C2)OC(=N3)N)c4ccc(cc4F)F)C#N -1W1 SMILES "OpenEye OEToolkits" 1.7.6 c1cc(c(nc1)N2CCC3(C(C2)OC(=N3)N)c4ccc(cc4F)F)C#N +1W1 SMILES ACDLabs 12.01 "Fc1ccc(c(F)c1)C42N=C(OC2CN(c3ncccc3C#N)CC4)N" +1W1 InChI InChI 1.03 "InChI=1S/C18H15F2N5O/c19-12-3-4-13(14(20)8-12)18-5-7-25(10-15(18)26-17(22)24-18)16-11(9-21)2-1-6-23-16/h1-4,6,8,15H,5,7,10H2,(H2,22,24)/t15-,18-/m1/s1" +1W1 InChIKey InChI 1.03 RDCJBIHDYIOWEV-CRAIPNDOSA-N +1W1 SMILES_CANONICAL CACTVS 3.385 "NC1=N[C@]2(CCN(C[C@H]2O1)c3ncccc3C#N)c4ccc(F)cc4F" +1W1 SMILES CACTVS 3.385 "NC1=N[C]2(CCN(C[CH]2O1)c3ncccc3C#N)c4ccc(F)cc4F" +1W1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(nc1)N2CC[C@]3([C@@H](C2)OC(=N3)N)c4ccc(cc4F)F)C#N" +1W1 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(nc1)N2CCC3(C(C2)OC(=N3)N)c4ccc(cc4F)F)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1W1 acedrg 243 "dictionary generator" -1W1 acedrg_database 11 "data source" -1W1 rdkit 2017.03.2 "Chemoinformatics tool" -1W1 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1W1 acedrg 326 "dictionary generator" +1W1 acedrg_database 12 "data source" +1W1 rdkit 2023.03.3 "Chemoinformatics tool" +1W1 servalcat 0.4.120 'optimization tool' diff --git a/1/1W2.cif b/1/1W2.cif index c06c9d24d..ecad4144f 100644 --- a/1/1W2.cif +++ b/1/1W2.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,114 +7,162 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1W2 1W2 2-[(3aS,7aR)-2-amino-3a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[4,5-c]pyridin-5(4H)-yl]pyridine-3-carbonitrile NON-POLYMER 41 26 . -# +1W2 1W2 "2-[(3aS,7aR)-2-amino-3a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[4,5-c]pyridin-5(4H)-yl]pyridine-3-carbonitrile" NON-POLYMER 41 26 . + data_comp_1W2 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1W2 C4 C CR6 0 17.383 -8.985 17.588 -1W2 C6 C CR16 0 19.446 -9.265 16.574 -1W2 C8 C CH2 0 16.675 -7.064 19.002 -1W2 C10 C CH1 0 14.765 -5.751 18.024 -1W2 C17 C CR6 0 12.953 -7.063 16.732 -1W2 C20 C CR6 0 10.257 -7.371 16.206 -1W2 C21 C CR16 0 10.681 -7.399 17.512 -1W2 C22 C CR6 0 12.027 -7.248 17.767 -1W2 C1 C CR16 0 19.423 -10.638 16.715 -1W2 C2 C CR16 0 18.326 -11.214 17.326 -1W2 C3 C CR6 0 17.283 -10.409 17.781 -1W2 N5 N NRD6 0 18.464 -8.445 16.994 -1W2 N7 N NR6 0 16.400 -8.118 18.017 -1W2 C9 C CH2 0 15.462 -6.204 19.292 -1W2 C11 C CT 0 14.449 -6.902 17.026 -1W2 C12 C CH2 0 15.028 -8.247 17.489 -1W2 N13 N NRD5 0 15.195 -6.512 15.815 -1W2 C14 C CR5 0 15.793 -5.396 16.045 -1W2 O15 O O2 0 15.657 -4.862 17.285 -1W2 N16 N NH2 0 16.544 -4.700 15.203 -1W2 C18 C CR16 0 12.466 -7.048 15.417 -1W2 C19 C CR16 0 11.112 -7.199 15.154 -1W2 F23 F F 0 12.421 -7.280 19.056 -1W2 F24 F F 0 8.932 -7.520 15.956 -1W2 C25 C CSP 0 16.146 -11.024 18.419 -1W2 N26 N NSP 0 15.220 -11.506 18.902 -1W2 H1 H H 0 20.193 -8.870 16.156 -1W2 H2 H H 0 16.988 -7.485 19.859 -1W2 H3 H H 0 17.413 -6.475 18.660 -1W2 H4 H H 0 13.947 -5.255 18.260 -1W2 H5 H H 0 10.074 -7.518 18.220 -1W2 H6 H H 0 20.137 -11.169 16.402 -1W2 H7 H H 0 18.281 -12.152 17.438 -1W2 H8 H H 0 15.745 -5.415 19.799 -1W2 H9 H H 0 14.834 -6.708 19.848 -1W2 H10 H H 0 14.452 -8.625 18.186 -1W2 H11 H H 0 15.025 -8.864 16.727 -1W2 H12 H H 0 16.843 -3.920 15.444 -1W2 H13 H H 0 16.721 -5.042 14.425 -1W2 H14 H H 0 13.059 -6.931 14.696 -1W2 H15 H H 0 10.797 -7.184 14.268 +1W2 C4 C4 C CR6 0 -2.033 0.918 0.649 +1W2 C6 C6 C CR16 0 -3.203 0.690 2.660 +1W2 C8 C8 C CH2 0 -1.909 -0.988 -0.910 +1W2 C10 C10 C CH1 0 0.401 -1.643 -1.768 +1W2 C17 C17 C CR6 0 1.591 -0.683 0.414 +1W2 C20 C20 C CR6 0 2.660 -1.043 2.949 +1W2 C21 C21 C CR16 0 3.262 -0.153 2.114 +1W2 C22 C22 C CR6 0 2.711 0.018 0.862 +1W2 C1 C1 C CR16 0 -3.391 2.027 2.820 +1W2 C2 C2 C CR16 0 -2.865 2.871 1.870 +1W2 C3 C3 C CR6 0 -2.142 2.350 0.792 +1W2 N5 N5 N N20 0 -2.530 0.139 1.635 +1W2 N7 N7 N NH0 0 -1.324 0.234 -0.318 +1W2 C9 C9 C CH2 0 -1.092 -1.582 -2.059 +1W2 C11 C11 C CT 0 1.012 -0.432 -0.988 +1W2 C12 C12 C CH2 0 -0.002 0.721 -0.847 +1W2 N13 N13 N N20 0 2.087 0.003 -1.895 +1W2 C14 C14 C CR5 0 2.072 -0.721 -2.962 +1W2 O15 O15 O O 0 1.113 -1.675 -3.042 +1W2 N16 N16 N NH2 0 2.880 -0.635 -4.009 +1W2 C18 C18 C CR16 0 1.015 -1.565 1.332 +1W2 C19 C19 C CR16 0 1.552 -1.759 2.599 +1W2 F23 F23 F F 0 3.317 0.906 0.044 +1W2 F24 F24 F F 0 3.190 -1.223 4.185 +1W2 C25 C25 C CSP 0 -1.654 3.299 -0.170 +1W2 N26 N26 N NSP 0 -1.265 4.054 -0.936 +1W2 H1 H1 H H 0 -3.561 0.109 3.310 +1W2 H2 H2 H H 0 -2.818 -0.777 -1.239 +1W2 H3 H3 H H 0 -2.002 -1.675 -0.204 +1W2 H4 H4 H H 0 0.611 -2.502 -1.302 +1W2 H5 H5 H H 0 4.031 0.334 2.375 +1W2 H6 H6 H H 0 -3.868 2.366 3.561 +1W2 H7 H7 H H 0 -2.979 3.806 1.951 +1W2 H8 H8 H H 0 -1.413 -2.488 -2.238 +1W2 H9 H9 H H 0 -1.241 -1.054 -2.870 +1W2 H10 H10 H H 0 -0.132 1.150 -1.722 +1W2 H11 H11 H H 0 0.370 1.393 -0.234 +1W2 H12 H12 H H 0 2.770 -1.191 -4.684 +1W2 H13 H13 H H 0 3.509 -0.020 -3.999 +1W2 H14 H14 H H 0 0.251 -2.056 1.084 +1W2 H15 H15 H H 0 1.161 -2.366 3.202 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1W2 C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(N[6]C[6]2){1|C<3>,2|C<4>,6|H<1>} +1W2 C6 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +1W2 C8 C[6](N[6]C[6a]C[6])(C[6]C[5,6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,1|O<2>,3|H<1>} +1W2 C10 C[5,6](C[5,6]C[6a]C[6]N[5])(C[6]C[6]HH)(O[5]C[5])(H){2|C<3>,2|N<3>,4|H<1>} +1W2 C17 C[6a](C[5,6]C[5,6]C[6]N[5])(C[6a]C[6a]F)(C[6a]C[6a]H){1|C<4>,1|N<3>,1|O<2>,2|C<3>,5|H<1>} +1W2 C20 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|F<1>,1|H<1>} +1W2 C21 C[6a](C[6a]C[6a]F)2(H){1|C<3>,1|C<4>,1|H<1>} +1W2 C22 C[6a](C[6a]C[5,6]C[6a])(C[6a]C[6a]H)(F){1|C<3>,1|F<1>,1|H<1>,1|N<2>,2|C<4>} +1W2 C1 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<2>,1|C<3>} +1W2 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>} +1W2 C3 C[6a](C[6a]N[6a]N[6])(C[6a]C[6a]H)(CN){1|C<3>,1|H<1>,2|C<4>} +1W2 N5 N[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +1W2 N7 N[6](C[6a]C[6a]N[6a])(C[6]C[5,6]HH)(C[6]C[6]HH){1|C<2>,1|C<4>,1|N<2>,2|H<1>,3|C<3>} +1W2 C9 C[6](C[5,6]C[5,6]O[5]H)(C[6]N[6]HH)(H)2{1|C<4>,1|N<2>,3|C<3>} +1W2 C11 C[5,6](C[5,6]C[6]O[5]H)(C[6a]C[6a]2)(C[6]N[6]HH)(N[5]C[5]){1|C<4>,1|F<1>,1|N<3>,3|C<3>,3|H<1>} +1W2 C12 C[6](C[5,6]C[5,6]C[6a]N[5])(N[6]C[6a]C[6])(H)2{1|C<4>,1|N<2>,1|O<2>,3|H<1>,4|C<3>} +1W2 N13 N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]O[5]N){1|C<4>,1|N<3>,2|C<3>,3|H<1>} +1W2 C14 C[5](N[5]C[5,6])(O[5]C[5,6])(NHH){1|C<3>,1|H<1>,2|C<4>} +1W2 O15 O[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]N){1|C<3>,2|C<4>,2|H<1>} +1W2 N16 N(C[5]N[5]O[5])(H)2 +1W2 C18 C[6a](C[6a]C[5,6]C[6a])(C[6a]C[6a]H)(H){1|C<3>,1|N<2>,2|C<4>,2|F<1>} +1W2 C19 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +1W2 F23 F(C[6a]C[6a]2) +1W2 F24 F(C[6a]C[6a]2) +1W2 C25 C(C[6a]C[6a]2)(N) +1W2 N26 N(CC[6a]) +1W2 H1 H(C[6a]C[6a]N[6a]) +1W2 H2 H(C[6]C[6]N[6]H) +1W2 H3 H(C[6]C[6]N[6]H) +1W2 H4 H(C[5,6]C[5,6]C[6]O[5]) +1W2 H5 H(C[6a]C[6a]2) +1W2 H6 H(C[6a]C[6a]2) +1W2 H7 H(C[6a]C[6a]2) +1W2 H8 H(C[6]C[5,6]C[6]H) +1W2 H9 H(C[6]C[5,6]C[6]H) +1W2 H10 H(C[6]C[5,6]N[6]H) +1W2 H11 H(C[6]C[5,6]N[6]H) +1W2 H12 H(NC[5]H) +1W2 H13 H(NC[5]H) +1W2 H14 H(C[6a]C[6a]2) +1W2 H15 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1W2 C14 N16 SINGLE n 1.325 0.0100 1.325 0.0100 -1W2 C18 C19 SINGLE y 1.385 0.0100 1.385 0.0100 -1W2 C20 C19 DOUBLE y 1.365 0.0159 1.365 0.0159 -1W2 C17 C18 DOUBLE y 1.393 0.0100 1.393 0.0100 -1W2 N13 C14 DOUBLE n 1.291 0.0162 1.291 0.0162 -1W2 C11 N13 SINGLE n 1.470 0.0200 1.470 0.0200 -1W2 C14 O15 SINGLE n 1.358 0.0100 1.358 0.0100 -1W2 C20 F24 SINGLE n 1.357 0.0100 1.357 0.0100 -1W2 C20 C21 SINGLE y 1.368 0.0158 1.368 0.0158 -1W2 C17 C11 SINGLE n 1.521 0.0100 1.521 0.0100 -1W2 C17 C22 SINGLE y 1.389 0.0100 1.389 0.0100 -1W2 C25 N26 TRIPLE n 1.149 0.0200 1.149 0.0200 -1W2 C1 C2 SINGLE y 1.379 0.0100 1.379 0.0100 -1W2 C2 C3 DOUBLE y 1.392 0.0100 1.392 0.0100 -1W2 C11 C12 SINGLE n 1.528 0.0157 1.528 0.0157 -1W2 C10 C11 SINGLE n 1.541 0.0159 1.541 0.0159 -1W2 C3 C25 SINGLE n 1.440 0.0102 1.440 0.0102 -1W2 C10 O15 SINGLE n 1.460 0.0100 1.460 0.0100 -1W2 C6 C1 DOUBLE y 1.374 0.0152 1.374 0.0152 -1W2 C4 C3 SINGLE y 1.425 0.0142 1.425 0.0142 -1W2 N7 C12 SINGLE n 1.469 0.0100 1.469 0.0100 -1W2 C6 N5 SINGLE y 1.342 0.0100 1.342 0.0100 -1W2 C4 N5 DOUBLE y 1.339 0.0118 1.339 0.0118 -1W2 C4 N7 SINGLE n 1.364 0.0191 1.364 0.0191 -1W2 C21 C22 DOUBLE y 1.372 0.0106 1.372 0.0106 -1W2 C10 C9 SINGLE n 1.514 0.0100 1.514 0.0100 -1W2 C22 F23 SINGLE n 1.348 0.0100 1.348 0.0100 -1W2 C8 N7 SINGLE n 1.463 0.0105 1.463 0.0105 -1W2 C8 C9 SINGLE n 1.505 0.0200 1.505 0.0200 -1W2 C6 H1 SINGLE n 1.082 0.0130 0.943 0.0178 -1W2 C8 H2 SINGLE n 1.089 0.0100 1.004 0.0200 -1W2 C8 H3 SINGLE n 1.089 0.0100 1.004 0.0200 -1W2 C10 H4 SINGLE n 1.089 0.0100 0.986 0.0149 -1W2 C21 H5 SINGLE n 1.082 0.0130 0.940 0.0146 -1W2 C1 H6 SINGLE n 1.082 0.0130 0.943 0.0100 -1W2 C2 H7 SINGLE n 1.082 0.0130 0.945 0.0100 -1W2 C9 H8 SINGLE n 1.089 0.0100 0.979 0.0169 -1W2 C9 H9 SINGLE n 1.089 0.0100 0.979 0.0169 -1W2 C12 H10 SINGLE n 1.089 0.0100 0.980 0.0149 -1W2 C12 H11 SINGLE n 1.089 0.0100 0.980 0.0149 -1W2 N16 H12 SINGLE n 1.016 0.0100 0.868 0.0200 -1W2 N16 H13 SINGLE n 1.016 0.0100 0.868 0.0200 -1W2 C18 H14 SINGLE n 1.082 0.0130 0.943 0.0194 -1W2 C19 H15 SINGLE n 1.082 0.0130 0.940 0.0141 +1W2 C14 N16 SINGLE n 1.325 0.0100 1.325 0.0100 +1W2 C18 C19 SINGLE y 1.388 0.0100 1.388 0.0100 +1W2 C20 C19 DOUBLE y 1.369 0.0145 1.369 0.0145 +1W2 C17 C18 DOUBLE y 1.390 0.0100 1.390 0.0100 +1W2 N13 C14 DOUBLE n 1.291 0.0100 1.291 0.0100 +1W2 C11 N13 SINGLE n 1.470 0.0126 1.470 0.0126 +1W2 C14 O15 SINGLE n 1.356 0.0100 1.356 0.0100 +1W2 C20 F24 SINGLE n 1.357 0.0100 1.357 0.0100 +1W2 C20 C21 SINGLE y 1.369 0.0181 1.369 0.0181 +1W2 C17 C11 SINGLE n 1.522 0.0100 1.522 0.0100 +1W2 C17 C22 SINGLE y 1.389 0.0100 1.389 0.0100 +1W2 C25 N26 TRIPLE n 1.143 0.0104 1.143 0.0104 +1W2 C1 C2 SINGLE y 1.379 0.0100 1.379 0.0100 +1W2 C2 C3 DOUBLE y 1.399 0.0100 1.399 0.0100 +1W2 C11 C12 SINGLE n 1.530 0.0150 1.530 0.0150 +1W2 C10 C11 SINGLE n 1.547 0.0129 1.547 0.0129 +1W2 C3 C25 SINGLE n 1.436 0.0100 1.436 0.0100 +1W2 C10 O15 SINGLE n 1.459 0.0101 1.459 0.0101 +1W2 C6 C1 DOUBLE y 1.373 0.0197 1.373 0.0197 +1W2 C4 C3 SINGLE y 1.428 0.0125 1.428 0.0125 +1W2 N7 C12 SINGLE n 1.474 0.0178 1.474 0.0178 +1W2 C6 N5 SINGLE y 1.344 0.0100 1.344 0.0100 +1W2 C4 N5 DOUBLE y 1.341 0.0127 1.341 0.0127 +1W2 C4 N7 SINGLE n 1.356 0.0136 1.356 0.0136 +1W2 C21 C22 DOUBLE y 1.380 0.0127 1.380 0.0127 +1W2 C10 C9 SINGLE n 1.516 0.0100 1.516 0.0100 +1W2 C22 F23 SINGLE n 1.351 0.0100 1.351 0.0100 +1W2 C8 N7 SINGLE n 1.464 0.0101 1.464 0.0101 +1W2 C8 C9 SINGLE n 1.509 0.0170 1.509 0.0170 +1W2 C6 H1 SINGLE n 1.085 0.0150 0.943 0.0175 +1W2 C8 H2 SINGLE n 1.092 0.0100 0.990 0.0100 +1W2 C8 H3 SINGLE n 1.092 0.0100 0.990 0.0100 +1W2 C10 H4 SINGLE n 1.092 0.0100 1.000 0.0100 +1W2 C21 H5 SINGLE n 1.085 0.0150 0.947 0.0200 +1W2 C1 H6 SINGLE n 1.085 0.0150 0.944 0.0182 +1W2 C2 H7 SINGLE n 1.085 0.0150 0.945 0.0100 +1W2 C9 H8 SINGLE n 1.092 0.0100 0.978 0.0133 +1W2 C9 H9 SINGLE n 1.092 0.0100 0.978 0.0133 +1W2 C12 H10 SINGLE n 1.092 0.0100 0.983 0.0100 +1W2 C12 H11 SINGLE n 1.092 0.0100 0.983 0.0100 +1W2 N16 H12 SINGLE n 1.013 0.0120 0.880 0.0200 +1W2 N16 H13 SINGLE n 1.013 0.0120 0.880 0.0200 +1W2 C18 H14 SINGLE n 1.085 0.0150 0.942 0.0159 +1W2 C19 H15 SINGLE n 1.085 0.0150 0.941 0.0150 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -123,82 +170,83 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1W2 C3 C4 N5 120.915 1.50 -1W2 C3 C4 N7 120.976 1.50 -1W2 N5 C4 N7 118.109 1.50 -1W2 C1 C6 N5 124.138 1.50 -1W2 C1 C6 H1 118.415 1.50 -1W2 N5 C6 H1 117.439 1.88 -1W2 N7 C8 C9 110.569 1.50 -1W2 N7 C8 H2 109.564 1.50 -1W2 N7 C8 H3 109.564 1.50 -1W2 C9 C8 H2 110.066 3.00 -1W2 C9 C8 H3 110.066 3.00 -1W2 H2 C8 H3 108.194 1.50 -1W2 C11 C10 O15 103.711 1.50 -1W2 C11 C10 C9 111.036 2.95 -1W2 C11 C10 H4 109.946 2.14 -1W2 O15 C10 C9 109.914 2.15 -1W2 O15 C10 H4 109.216 1.50 -1W2 C9 C10 H4 109.614 1.50 -1W2 C18 C17 C11 120.463 1.86 -1W2 C18 C17 C22 119.073 1.66 -1W2 C11 C17 C22 120.463 1.86 -1W2 C19 C20 F24 118.684 1.50 -1W2 C19 C20 C21 123.164 1.50 -1W2 F24 C20 C21 118.152 1.50 -1W2 C20 C21 C22 117.538 1.50 -1W2 C20 C21 H5 121.690 1.50 -1W2 C22 C21 H5 120.772 1.50 -1W2 C17 C22 C21 120.586 1.50 -1W2 C17 C22 F23 120.501 1.50 -1W2 C21 C22 F23 118.913 1.50 -1W2 C2 C1 C6 118.499 1.50 -1W2 C2 C1 H6 120.756 1.50 -1W2 C6 C1 H6 120.744 1.50 -1W2 C1 C2 C3 119.884 1.50 -1W2 C1 C2 H7 120.227 1.50 -1W2 C3 C2 H7 119.890 1.50 -1W2 C2 C3 C25 120.341 1.50 -1W2 C2 C3 C4 119.210 1.50 -1W2 C25 C3 C4 120.450 2.59 -1W2 C6 N5 C4 117.362 1.50 -1W2 C12 N7 C4 120.936 3.00 -1W2 C12 N7 C8 115.139 2.92 -1W2 C4 N7 C8 123.925 1.63 -1W2 C10 C9 C8 111.325 1.50 -1W2 C10 C9 H8 109.097 1.50 -1W2 C10 C9 H9 109.097 1.50 -1W2 C8 C9 H8 109.121 1.50 -1W2 C8 C9 H9 109.121 1.50 -1W2 H8 C9 H9 107.954 1.50 -1W2 N13 C11 C17 110.176 2.15 -1W2 N13 C11 C12 110.720 2.31 -1W2 N13 C11 C10 106.484 2.75 -1W2 C17 C11 C12 111.590 2.27 -1W2 C17 C11 C10 113.179 3.00 -1W2 C12 C11 C10 111.036 2.95 -1W2 C11 C12 N7 109.465 1.87 -1W2 C11 C12 H10 108.670 1.50 -1W2 C11 C12 H11 108.670 1.50 -1W2 N7 C12 H10 109.337 1.50 -1W2 N7 C12 H11 109.337 1.50 -1W2 H10 C12 H11 108.243 1.50 -1W2 C14 N13 C11 107.969 2.01 -1W2 N16 C14 N13 127.217 1.50 -1W2 N16 C14 O15 115.107 1.50 -1W2 N13 C14 O15 117.691 1.50 -1W2 C14 O15 C10 106.411 1.50 -1W2 C14 N16 H12 118.736 2.80 -1W2 C14 N16 H13 118.736 2.80 -1W2 H12 N16 H13 122.528 2.85 -1W2 C19 C18 C17 120.789 1.50 -1W2 C19 C18 H14 119.756 1.50 -1W2 C17 C18 H14 119.455 1.50 -1W2 C18 C19 C20 118.850 1.50 -1W2 C18 C19 H15 120.109 1.50 -1W2 C20 C19 H15 121.042 1.50 -1W2 N26 C25 C3 177.968 1.50 +1W2 C3 C4 N5 120.295 1.94 +1W2 C3 C4 N7 122.739 3.00 +1W2 N5 C4 N7 116.967 1.50 +1W2 C1 C6 N5 123.923 1.50 +1W2 C1 C6 H1 118.327 1.50 +1W2 N5 C6 H1 117.750 1.50 +1W2 N7 C8 C9 110.445 1.55 +1W2 N7 C8 H2 109.612 1.50 +1W2 N7 C8 H3 109.612 1.50 +1W2 C9 C8 H2 109.730 1.50 +1W2 C9 C8 H3 109.730 1.50 +1W2 H2 C8 H3 108.161 1.50 +1W2 C11 C10 O15 103.856 2.88 +1W2 C11 C10 C9 111.083 3.00 +1W2 C11 C10 H4 109.833 3.00 +1W2 O15 C10 C9 110.012 3.00 +1W2 O15 C10 H4 109.186 3.00 +1W2 C9 C10 H4 109.644 1.50 +1W2 C18 C17 C11 120.587 3.00 +1W2 C18 C17 C22 118.827 2.58 +1W2 C11 C17 C22 120.587 3.00 +1W2 C19 C20 F24 118.841 1.50 +1W2 C19 C20 C21 122.887 1.50 +1W2 F24 C20 C21 118.273 1.50 +1W2 C20 C21 C22 117.245 1.50 +1W2 C20 C21 H5 121.860 1.50 +1W2 C22 C21 H5 120.895 1.50 +1W2 C17 C22 C21 122.967 1.50 +1W2 C17 C22 F23 118.925 2.52 +1W2 C21 C22 F23 118.108 1.50 +1W2 C2 C1 C6 118.685 1.50 +1W2 C2 C1 H6 120.673 1.50 +1W2 C6 C1 H6 120.642 1.50 +1W2 C1 C2 C3 120.149 1.50 +1W2 C1 C2 H7 120.118 1.50 +1W2 C3 C2 H7 119.734 1.50 +1W2 C2 C3 C25 118.945 1.50 +1W2 C2 C3 C4 119.347 1.61 +1W2 C25 C3 C4 121.708 3.00 +1W2 C6 N5 C4 117.601 1.50 +1W2 C12 N7 C4 120.376 3.00 +1W2 C12 N7 C8 116.267 3.00 +1W2 C4 N7 C8 123.358 3.00 +1W2 C10 C9 C8 110.879 1.89 +1W2 C10 C9 H8 109.204 1.50 +1W2 C10 C9 H9 109.204 1.50 +1W2 C8 C9 H8 109.454 1.50 +1W2 C8 C9 H9 109.454 1.50 +1W2 H8 C9 H9 109.818 3.00 +1W2 N13 C11 C17 108.862 3.00 +1W2 N13 C11 C12 111.024 3.00 +1W2 N13 C11 C10 106.926 3.00 +1W2 C17 C11 C12 112.142 3.00 +1W2 C17 C11 C10 113.919 3.00 +1W2 C12 C11 C10 111.083 3.00 +1W2 C11 C12 N7 109.923 3.00 +1W2 C11 C12 H10 108.818 1.50 +1W2 C11 C12 H11 108.818 1.50 +1W2 N7 C12 H10 109.319 1.50 +1W2 N7 C12 H11 109.319 1.50 +1W2 H10 C12 H11 108.204 1.50 +1W2 C14 N13 C11 107.976 3.00 +1W2 N16 C14 N13 127.397 1.50 +1W2 N16 C14 O15 115.042 1.50 +1W2 N13 C14 O15 117.561 1.50 +1W2 C14 O15 C10 106.550 1.50 +1W2 C14 N16 H12 118.506 3.00 +1W2 C14 N16 H13 118.506 3.00 +1W2 H12 N16 H13 122.988 3.00 +1W2 C19 C18 C17 120.508 1.50 +1W2 C19 C18 H14 119.906 1.50 +1W2 C17 C18 H14 119.585 1.50 +1W2 C18 C19 C20 117.566 1.50 +1W2 C18 C19 H15 121.367 1.50 +1W2 C20 C19 H15 121.067 1.50 +1W2 N26 C25 C3 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -209,32 +257,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1W2 const_23 C25 C3 C4 N5 180.000 10.0 2 -1W2 const_43 C3 C4 N5 C6 0.000 10.0 2 -1W2 sp2_sp2_9 C3 C4 N7 C12 180.000 5.0 2 -1W2 other_tor_1 N26 C25 C3 C2 90.000 10.0 1 -1W2 sp2_sp3_10 C4 N7 C12 C11 180.000 10.0 6 -1W2 sp3_sp3_4 N13 C11 C12 N7 -60.000 10.0 3 -1W2 sp2_sp3_14 C14 N13 C11 C17 120.000 10.0 6 -1W2 sp2_sp2_2 N16 C14 N13 C11 180.000 5.0 2 -1W2 sp2_sp2_4 N16 C14 O15 C10 180.000 5.0 2 -1W2 sp2_sp2_5 N13 C14 N16 H12 180.000 5.0 2 -1W2 const_37 C1 C6 N5 C4 0.000 10.0 2 -1W2 const_33 C2 C1 C6 N5 0.000 10.0 2 -1W2 const_sp2_sp2_5 C17 C18 C19 C20 0.000 5.0 2 -1W2 sp2_sp3_1 C12 N7 C8 C9 0.000 10.0 6 -1W2 sp3_sp3_31 N7 C8 C9 C10 180.000 10.0 3 -1W2 sp3_sp3_19 C11 C10 C9 C8 60.000 10.0 3 -1W2 sp3_sp3_10 O15 C10 C11 N13 -60.000 10.0 3 -1W2 sp3_sp3_28 C11 C10 O15 C14 60.000 10.0 3 -1W2 sp2_sp3_16 C18 C17 C11 N13 150.000 10.0 6 -1W2 const_sp2_sp2_3 C11 C17 C18 C19 180.000 5.0 2 -1W2 const_40 C18 C17 C22 F23 180.000 10.0 2 -1W2 const_10 C18 C19 C20 F24 180.000 10.0 2 -1W2 const_15 F24 C20 C21 C22 180.000 10.0 2 -1W2 const_18 C20 C21 C22 F23 180.000 10.0 2 -1W2 const_29 C6 C1 C2 C3 0.000 10.0 2 -1W2 const_26 C1 C2 C3 C25 180.000 10.0 2 +1W2 const_0 C25 C3 C4 N5 180.000 0.0 1 +1W2 const_1 C3 C4 N5 C6 0.000 0.0 1 +1W2 sp2_sp2_1 C3 C4 N7 C12 180.000 5.0 2 +1W2 sp2_sp3_1 C4 N7 C12 C11 180.000 20.0 6 +1W2 sp3_sp3_1 N13 C11 C12 N7 -60.000 10.0 3 +1W2 sp2_sp3_2 C14 N13 C11 C17 120.000 20.0 6 +1W2 sp2_sp2_2 N16 C14 N13 C11 180.000 5.0 1 +1W2 sp2_sp2_3 N16 C14 O15 C10 180.000 5.0 1 +1W2 sp2_sp2_4 N13 C14 N16 H12 180.000 5.0 2 +1W2 const_2 C1 C6 N5 C4 0.000 0.0 1 +1W2 const_3 C2 C1 C6 N5 0.000 0.0 1 +1W2 const_4 C17 C18 C19 C20 0.000 0.0 1 +1W2 sp2_sp3_3 C12 N7 C8 C9 0.000 20.0 6 +1W2 sp3_sp3_2 N7 C8 C9 C10 180.000 10.0 3 +1W2 sp3_sp3_3 C11 C10 C9 C8 60.000 10.0 3 +1W2 sp3_sp3_4 O15 C10 C11 N13 -60.000 10.0 3 +1W2 sp2_sp3_4 C11 C10 O15 C14 60.000 20.0 3 +1W2 sp2_sp3_5 C18 C17 C11 N13 150.000 20.0 6 +1W2 const_5 C11 C17 C18 C19 180.000 0.0 1 +1W2 const_6 C18 C17 C22 F23 180.000 0.0 1 +1W2 const_7 C18 C19 C20 F24 180.000 0.0 1 +1W2 const_8 F24 C20 C21 C22 180.000 0.0 1 +1W2 const_9 C20 C21 C22 F23 180.000 0.0 1 +1W2 const_10 C6 C1 C2 C3 0.000 0.0 1 +1W2 const_11 C1 C2 C3 C25 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -243,67 +291,99 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1W2 chir_1 C10 O15 C11 C9 negative -1W2 chir_2 C11 N13 C10 C12 positive +1W2 chir_1 C10 O15 C11 C9 negative +1W2 chir_2 C11 N13 C10 C12 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1W2 plan-1 C1 0.020 -1W2 plan-1 C2 0.020 -1W2 plan-1 C25 0.020 -1W2 plan-1 C3 0.020 -1W2 plan-1 C4 0.020 -1W2 plan-1 C6 0.020 -1W2 plan-1 H1 0.020 -1W2 plan-1 H6 0.020 -1W2 plan-1 H7 0.020 -1W2 plan-1 N5 0.020 -1W2 plan-1 N7 0.020 -1W2 plan-2 C11 0.020 -1W2 plan-2 C17 0.020 -1W2 plan-2 C18 0.020 -1W2 plan-2 C19 0.020 -1W2 plan-2 C20 0.020 -1W2 plan-2 C21 0.020 -1W2 plan-2 C22 0.020 -1W2 plan-2 F23 0.020 -1W2 plan-2 F24 0.020 -1W2 plan-2 H14 0.020 -1W2 plan-2 H15 0.020 -1W2 plan-2 H5 0.020 -1W2 plan-3 C12 0.020 -1W2 plan-3 C4 0.020 -1W2 plan-3 C8 0.020 -1W2 plan-3 N7 0.020 -1W2 plan-4 C14 0.020 -1W2 plan-4 N13 0.020 -1W2 plan-4 N16 0.020 -1W2 plan-4 O15 0.020 -1W2 plan-5 C14 0.020 -1W2 plan-5 H12 0.020 -1W2 plan-5 H13 0.020 -1W2 plan-5 N16 0.020 +1W2 plan-1 C1 0.020 +1W2 plan-1 C2 0.020 +1W2 plan-1 C25 0.020 +1W2 plan-1 C3 0.020 +1W2 plan-1 C4 0.020 +1W2 plan-1 C6 0.020 +1W2 plan-1 H1 0.020 +1W2 plan-1 H6 0.020 +1W2 plan-1 H7 0.020 +1W2 plan-1 N5 0.020 +1W2 plan-1 N7 0.020 +1W2 plan-2 C11 0.020 +1W2 plan-2 C17 0.020 +1W2 plan-2 C18 0.020 +1W2 plan-2 C19 0.020 +1W2 plan-2 C20 0.020 +1W2 plan-2 C21 0.020 +1W2 plan-2 C22 0.020 +1W2 plan-2 F23 0.020 +1W2 plan-2 F24 0.020 +1W2 plan-2 H14 0.020 +1W2 plan-2 H15 0.020 +1W2 plan-2 H5 0.020 +1W2 plan-3 C12 0.020 +1W2 plan-3 C4 0.020 +1W2 plan-3 C8 0.020 +1W2 plan-3 N7 0.020 +1W2 plan-4 C14 0.020 +1W2 plan-4 N13 0.020 +1W2 plan-4 N16 0.020 +1W2 plan-4 O15 0.020 +1W2 plan-5 C14 0.020 +1W2 plan-5 H12 0.020 +1W2 plan-5 H13 0.020 +1W2 plan-5 N16 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1W2 ring-1 C4 YES +1W2 ring-1 C6 YES +1W2 ring-1 C1 YES +1W2 ring-1 C2 YES +1W2 ring-1 C3 YES +1W2 ring-1 N5 YES +1W2 ring-2 C8 NO +1W2 ring-2 C10 NO +1W2 ring-2 N7 NO +1W2 ring-2 C9 NO +1W2 ring-2 C11 NO +1W2 ring-2 C12 NO +1W2 ring-3 C10 NO +1W2 ring-3 C11 NO +1W2 ring-3 N13 NO +1W2 ring-3 C14 NO +1W2 ring-3 O15 NO +1W2 ring-4 C17 YES +1W2 ring-4 C20 YES +1W2 ring-4 C21 YES +1W2 ring-4 C22 YES +1W2 ring-4 C18 YES +1W2 ring-4 C19 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1W2 SMILES ACDLabs 12.01 N#Cc4cccnc4N1CC2(N=C(OC2CC1)N)c3ccc(F)cc3F -1W2 InChI InChI 1.03 InChI=1S/C18H15F2N5O/c19-12-3-4-13(14(20)8-12)18-10-25(7-5-15(18)26-17(22)24-18)16-11(9-21)2-1-6-23-16/h1-4,6,8,15H,5,7,10H2,(H2,22,24)/t15-,18-/m1/s1 -1W2 InChIKey InChI 1.03 UKQSZNNDBLMQNX-CRAIPNDOSA-N -1W2 SMILES_CANONICAL CACTVS 3.385 NC1=N[C@]2(CN(CC[C@H]2O1)c3ncccc3C#N)c4ccc(F)cc4F -1W2 SMILES CACTVS 3.385 NC1=N[C]2(CN(CC[CH]2O1)c3ncccc3C#N)c4ccc(F)cc4F -1W2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(c(nc1)N2CC[C@@H]3[C@](C2)(N=C(O3)N)c4ccc(cc4F)F)C#N -1W2 SMILES "OpenEye OEToolkits" 1.7.6 c1cc(c(nc1)N2CCC3C(C2)(N=C(O3)N)c4ccc(cc4F)F)C#N +1W2 SMILES ACDLabs 12.01 "N#Cc4cccnc4N1CC2(N=C(OC2CC1)N)c3ccc(F)cc3F" +1W2 InChI InChI 1.03 "InChI=1S/C18H15F2N5O/c19-12-3-4-13(14(20)8-12)18-10-25(7-5-15(18)26-17(22)24-18)16-11(9-21)2-1-6-23-16/h1-4,6,8,15H,5,7,10H2,(H2,22,24)/t15-,18-/m1/s1" +1W2 InChIKey InChI 1.03 UKQSZNNDBLMQNX-CRAIPNDOSA-N +1W2 SMILES_CANONICAL CACTVS 3.385 "NC1=N[C@]2(CN(CC[C@H]2O1)c3ncccc3C#N)c4ccc(F)cc4F" +1W2 SMILES CACTVS 3.385 "NC1=N[C]2(CN(CC[CH]2O1)c3ncccc3C#N)c4ccc(F)cc4F" +1W2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(nc1)N2CC[C@@H]3[C@](C2)(N=C(O3)N)c4ccc(cc4F)F)C#N" +1W2 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(nc1)N2CCC3C(C2)(N=C(O3)N)c4ccc(cc4F)F)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1W2 acedrg 243 "dictionary generator" -1W2 acedrg_database 11 "data source" -1W2 rdkit 2017.03.2 "Chemoinformatics tool" -1W2 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1W2 acedrg 326 "dictionary generator" +1W2 acedrg_database 12 "data source" +1W2 rdkit 2023.03.3 "Chemoinformatics tool" +1W2 servalcat 0.4.120 'optimization tool' diff --git a/1/1WL.cif b/1/1WL.cif index 527c884bc..8222816ad 100644 --- a/1/1WL.cif +++ b/1/1WL.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,131 +7,188 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1WL 1WL Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N-hydroxy-L-histidinamide NON-POLYMER 50 31 . -# +1WL 1WL "Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N-hydroxy-L-histidinamide" NON-POLYMER 50 31 . + data_comp_1WL -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1WL O01 O O 0 22.317 -9.808 -7.786 -1WL C02 C C 0 23.323 -9.312 -8.292 -1WL N03 N NH1 0 23.442 -8.030 -8.586 -1WL O04 O OH1 0 22.411 -7.144 -8.295 -1WL C05 C CH1 0 24.535 -10.187 -8.636 -1WL N06 N NH1 0 24.717 -11.232 -7.646 -1WL C07 C C 0 25.881 -11.465 -7.018 -1WL O08 O O 0 26.833 -10.683 -7.055 -1WL C09 C CR6 0 26.035 -12.792 -6.326 -1WL C10 C CR16 0 26.652 -12.864 -5.083 -1WL C11 C CR16 0 26.812 -14.085 -4.443 -1WL C12 C CR6 0 26.363 -15.268 -5.039 -1WL C13 C CSP 0 26.532 -16.535 -4.382 -1WL C14 C CSP 0 26.717 -17.612 -3.881 -1WL C15 C CSP 0 27.052 -18.836 -3.353 -1WL C16 C CSP 0 27.320 -19.921 -2.910 -1WL C17 C CR6 0 27.605 -21.203 -2.327 -1WL C18 C CR16 0 27.442 -22.379 -3.063 -1WL C19 C CR16 0 27.714 -23.613 -2.507 -1WL C20 C CR6 0 28.161 -23.715 -1.184 -1WL N21 N NH2 0 28.432 -24.944 -0.624 -1WL C22 C CR16 0 28.325 -22.538 -0.443 -1WL C23 C CR16 0 28.051 -21.309 -1.008 -1WL C24 C CR16 0 25.753 -15.186 -6.295 -1WL C25 C CR16 0 25.599 -13.965 -6.929 -1WL C26 C CH2 0 24.372 -10.800 -10.040 -1WL C27 C CR5 0 25.517 -11.659 -10.461 -1WL N28 N NR5 0 25.404 -13.017 -10.623 -1WL C29 C CR15 0 26.599 -13.486 -10.999 -1WL N30 N NRD5 0 27.484 -12.519 -11.091 -1WL C31 C CR15 0 26.812 -11.365 -10.753 -1WL H1 H H 0 24.153 -7.695 -8.973 -1WL H2 H H 0 21.841 -7.171 -8.948 -1WL H3 H H 0 25.335 -9.610 -8.646 -1WL H4 H H 0 24.021 -11.718 -7.442 -1WL H5 H H 0 26.959 -12.077 -4.668 -1WL H6 H H 0 27.226 -14.116 -3.598 -1WL H7 H H 0 27.143 -22.332 -3.954 -1WL H8 H H 0 27.599 -24.395 -3.017 -1WL H9 H H 0 28.676 -24.997 0.217 -1WL H10 H H 0 28.361 -25.671 -1.109 -1WL H11 H H 0 28.624 -22.591 0.448 -1WL H12 H H 0 28.168 -20.530 -0.493 -1WL H13 H H 0 25.445 -15.970 -6.715 -1WL H14 H H 0 25.183 -13.930 -7.772 -1WL H15 H H 0 24.268 -10.076 -10.695 -1WL H16 H H 0 23.553 -11.341 -10.059 -1WL H17 H H 0 24.667 -13.496 -10.501 -1WL H18 H H 0 26.778 -14.389 -11.174 -1WL H20 H H 0 27.199 -10.506 -10.731 +1WL O01 O01 O O 0 -5.979 -1.144 2.008 +1WL C02 C02 C C 0 -6.495 -0.098 1.593 +1WL N03 N03 N NH1 0 -7.641 0.380 2.049 +1WL O04 O04 O OH1 0 -8.309 -0.290 3.068 +1WL C05 C05 C CH1 0 -5.810 0.713 0.485 +1WL N06 N06 N NH1 0 -4.358 0.728 0.633 +1WL C07 C07 C C 0 -3.512 1.660 0.128 +1WL O08 O08 O O 0 -3.941 2.690 -0.407 +1WL C09 C09 C CR6 0 -2.023 1.377 0.145 +1WL C10 C10 C CR16 0 -1.158 2.436 -0.111 +1WL C11 C11 C CR16 0 0.209 2.260 -0.108 +1WL C12 C12 C CR6 0 0.766 1.015 0.162 +1WL C13 C13 C CSP 0 2.189 0.827 0.164 +1WL C14 C14 C CSP 0 3.378 0.651 0.152 +1WL C15 C15 C CSP 0 4.736 0.438 0.125 +1WL C16 C16 C CSP 0 5.922 0.252 0.091 +1WL C17 C17 C CR6 0 7.341 0.037 0.041 +1WL C18 C18 C CR16 0 7.872 -1.248 0.117 +1WL C19 C19 C CR16 0 9.232 -1.459 0.069 +1WL C20 C20 C CR6 0 10.118 -0.378 -0.060 +1WL N21 N21 N NH2 0 11.489 -0.583 -0.110 +1WL C22 C22 C CR16 0 9.580 0.915 -0.137 +1WL C23 C23 C CR16 0 8.218 1.111 -0.087 +1WL C24 C24 C CR16 0 -0.091 -0.046 0.425 +1WL C25 C25 C CR16 0 -1.460 0.135 0.425 +1WL C26 C26 C CH2 0 -6.225 0.147 -0.890 +1WL C27 C27 C CR5 0 -5.677 -1.203 -1.233 +1WL N28 N28 N NH1 0 -4.448 -1.375 -1.816 +1WL C29 C29 C CR15 0 -4.255 -2.695 -1.993 +1WL N30 N30 N N20 0 -5.277 -3.388 -1.564 +1WL C31 C31 C CR15 0 -6.175 -2.456 -1.085 +1WL H1 H1 H H 0 -8.035 1.110 1.750 +1WL H2 H2 H H 0 -9.167 -0.198 2.947 +1WL H3 H3 H H 0 -6.136 1.660 0.553 +1WL H4 H4 H H 0 -4.045 0.088 1.134 +1WL H5 H5 H H 0 -1.506 3.291 -0.296 +1WL H6 H6 H H 0 0.773 2.994 -0.290 +1WL H7 H7 H H 0 7.293 -1.988 0.204 +1WL H8 H8 H H 0 9.575 -2.334 0.122 +1WL H9 H9 H H 0 12.037 0.103 -0.191 +1WL H10 H10 H H 0 11.818 -1.399 -0.061 +1WL H11 H11 H H 0 10.159 1.653 -0.224 +1WL H12 H12 H H 0 7.876 1.989 -0.141 +1WL H13 H13 H H 0 0.265 -0.899 0.609 +1WL H14 H14 H H 0 -2.014 -0.603 0.600 +1WL H15 H15 H H 0 -7.221 0.096 -0.926 +1WL H16 H16 H H 0 -5.932 0.789 -1.596 +1WL H17 H17 H H 0 -3.861 -0.706 -2.044 +1WL H18 H18 H H 0 -3.471 -3.066 -2.381 +1WL H20 H20 H H 0 -7.003 -2.659 -0.715 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1WL O01 O(CCN) +1WL C02 C(CCHN)(NHO)(O) +1WL N03 N(CCO)(OH)(H) +1WL O04 O(NCH)(H) +1WL C05 C(CC[5a]HH)(CNO)(NCH)(H) +1WL N06 N(CC[6a]O)(CCCH)(H) +1WL C07 C(C[6a]C[6a]2)(NCH)(O) +1WL O08 O(CC[6a]N) +1WL C09 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +1WL C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +1WL C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +1WL C12 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +1WL C13 C(C[6a]C[6a]2)(CC) +1WL C14 C(CC[6a])(CC) +1WL C15 C(CC[6a])(CC) +1WL C16 C(C[6a]C[6a]2)(CC) +1WL C17 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +1WL C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +1WL C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +1WL C20 C[6a](C[6a]C[6a]H)2(NHH){1|C<3>,2|H<1>} +1WL N21 N(C[6a]C[6a]2)(H)2 +1WL C22 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +1WL C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +1WL C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +1WL C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +1WL C26 C(C[5a]C[5a]N[5a])(CCHN)(H)2 +1WL C27 C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CCHH){1|H<1>} +1WL N28 N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|H<1>} +1WL C29 C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +1WL N30 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>} +1WL C31 C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){2|H<1>} +1WL H1 H(NCO) +1WL H2 H(ON) +1WL H3 H(CCCN) +1WL H4 H(NCC) +1WL H5 H(C[6a]C[6a]2) +1WL H6 H(C[6a]C[6a]2) +1WL H7 H(C[6a]C[6a]2) +1WL H8 H(C[6a]C[6a]2) +1WL H9 H(NC[6a]H) +1WL H10 H(NC[6a]H) +1WL H11 H(C[6a]C[6a]2) +1WL H12 H(C[6a]C[6a]2) +1WL H13 H(C[6a]C[6a]2) +1WL H14 H(C[6a]C[6a]2) +1WL H15 H(CC[5a]CH) +1WL H16 H(CC[5a]CH) +1WL H17 H(N[5a]C[5a]2) +1WL H18 H(C[5a]N[5a]2) +1WL H20 H(C[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1WL C29 N30 DOUBLE y 1.313 0.0100 1.313 0.0100 -1WL N30 C31 SINGLE y 1.377 0.0100 1.377 0.0100 -1WL N28 C29 SINGLE y 1.337 0.0144 1.337 0.0144 -1WL C27 C31 DOUBLE y 1.361 0.0117 1.361 0.0117 -1WL C27 N28 SINGLE y 1.373 0.0100 1.373 0.0100 -1WL C26 C27 SINGLE n 1.491 0.0100 1.491 0.0100 -1WL C05 C26 SINGLE n 1.539 0.0100 1.539 0.0100 -1WL C02 C05 SINGLE n 1.529 0.0149 1.529 0.0149 -1WL C05 N06 SINGLE n 1.446 0.0100 1.446 0.0100 -1WL O01 C02 DOUBLE n 1.229 0.0102 1.229 0.0102 -1WL C02 N03 SINGLE n 1.318 0.0100 1.318 0.0100 -1WL N06 C07 SINGLE n 1.337 0.0101 1.337 0.0101 -1WL N03 O04 SINGLE n 1.389 0.0110 1.389 0.0110 -1WL C07 O08 DOUBLE n 1.230 0.0114 1.230 0.0114 -1WL C07 C09 SINGLE n 1.502 0.0100 1.502 0.0100 -1WL C09 C25 SINGLE y 1.385 0.0100 1.385 0.0100 -1WL C24 C25 DOUBLE y 1.381 0.0100 1.381 0.0100 -1WL C09 C10 DOUBLE y 1.385 0.0100 1.385 0.0100 -1WL C12 C24 SINGLE y 1.396 0.0100 1.396 0.0100 -1WL C10 C11 SINGLE y 1.383 0.0120 1.383 0.0120 -1WL C11 C12 DOUBLE y 1.396 0.0100 1.396 0.0100 -1WL C12 C13 SINGLE n 1.437 0.0100 1.437 0.0100 -1WL C13 C14 TRIPLE n 1.202 0.0100 1.202 0.0100 -1WL C14 C15 SINGLE n 1.372 0.0100 1.372 0.0100 -1WL C15 C16 TRIPLE n 1.202 0.0100 1.202 0.0100 -1WL C18 C19 DOUBLE y 1.377 0.0100 1.377 0.0100 -1WL C17 C18 SINGLE y 1.394 0.0100 1.394 0.0100 -1WL C16 C17 SINGLE n 1.437 0.0100 1.437 0.0100 -1WL C19 C20 SINGLE y 1.396 0.0104 1.396 0.0104 -1WL C17 C23 DOUBLE y 1.394 0.0100 1.394 0.0100 -1WL C20 N21 SINGLE n 1.375 0.0178 1.375 0.0178 -1WL C20 C22 DOUBLE y 1.396 0.0104 1.396 0.0104 -1WL C22 C23 SINGLE y 1.377 0.0100 1.377 0.0100 -1WL N03 H1 SINGLE n 1.016 0.0100 0.875 0.0200 -1WL O04 H2 SINGLE n 0.970 0.0120 0.867 0.0200 -1WL C05 H3 SINGLE n 1.089 0.0100 0.987 0.0159 -1WL N06 H4 SINGLE n 1.016 0.0100 0.872 0.0200 -1WL C10 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -1WL C11 H6 SINGLE n 1.082 0.0130 0.941 0.0168 -1WL C18 H7 SINGLE n 1.082 0.0130 0.941 0.0168 -1WL C19 H8 SINGLE n 1.082 0.0130 0.941 0.0138 -1WL N21 H9 SINGLE n 1.016 0.0100 0.877 0.0200 -1WL N21 H10 SINGLE n 1.016 0.0100 0.877 0.0200 -1WL C22 H11 SINGLE n 1.082 0.0130 0.941 0.0138 -1WL C23 H12 SINGLE n 1.082 0.0130 0.941 0.0168 -1WL C24 H13 SINGLE n 1.082 0.0130 0.941 0.0168 -1WL C25 H14 SINGLE n 1.082 0.0130 0.941 0.0168 -1WL C26 H15 SINGLE n 1.089 0.0100 0.982 0.0109 -1WL C26 H16 SINGLE n 1.089 0.0100 0.982 0.0109 -1WL N28 H17 SINGLE n 1.016 0.0100 0.887 0.0200 -1WL C29 H18 SINGLE n 1.082 0.0130 0.937 0.0200 -1WL C31 H20 SINGLE n 1.082 0.0130 0.942 0.0176 +1WL C29 N30 DOUBLE y 1.308 0.0100 1.308 0.0100 +1WL N30 C31 SINGLE y 1.380 0.0100 1.380 0.0100 +1WL N28 C29 SINGLE y 1.346 0.0100 1.346 0.0100 +1WL C27 C31 DOUBLE y 1.356 0.0100 1.356 0.0100 +1WL C27 N28 SINGLE y 1.371 0.0100 1.371 0.0100 +1WL C26 C27 SINGLE n 1.495 0.0100 1.495 0.0100 +1WL C05 C26 SINGLE n 1.533 0.0200 1.533 0.0200 +1WL C02 C05 SINGLE n 1.528 0.0110 1.528 0.0110 +1WL C05 N06 SINGLE n 1.453 0.0103 1.453 0.0103 +1WL O01 C02 DOUBLE n 1.235 0.0159 1.235 0.0159 +1WL C02 N03 SINGLE n 1.318 0.0100 1.318 0.0100 +1WL N06 C07 SINGLE n 1.336 0.0139 1.336 0.0139 +1WL N03 O04 SINGLE n 1.389 0.0140 1.389 0.0140 +1WL C07 O08 DOUBLE n 1.230 0.0143 1.230 0.0143 +1WL C07 C09 SINGLE n 1.501 0.0108 1.501 0.0108 +1WL C09 C25 SINGLE y 1.386 0.0100 1.386 0.0100 +1WL C24 C25 DOUBLE y 1.381 0.0100 1.381 0.0100 +1WL C09 C10 DOUBLE y 1.386 0.0100 1.386 0.0100 +1WL C12 C24 SINGLE y 1.393 0.0121 1.393 0.0121 +1WL C10 C11 SINGLE y 1.378 0.0100 1.378 0.0100 +1WL C11 C12 DOUBLE y 1.393 0.0121 1.393 0.0121 +1WL C12 C13 SINGLE n 1.436 0.0100 1.436 0.0100 +1WL C13 C14 TRIPLE n 1.202 0.0177 1.202 0.0177 +1WL C14 C15 SINGLE n 1.375 0.0107 1.375 0.0107 +1WL C15 C16 TRIPLE n 1.202 0.0177 1.202 0.0177 +1WL C18 C19 DOUBLE y 1.377 0.0100 1.377 0.0100 +1WL C17 C18 SINGLE y 1.393 0.0121 1.393 0.0121 +1WL C16 C17 SINGLE n 1.436 0.0100 1.436 0.0100 +1WL C19 C20 SINGLE y 1.402 0.0100 1.402 0.0100 +1WL C17 C23 DOUBLE y 1.393 0.0121 1.393 0.0121 +1WL C20 N21 SINGLE n 1.376 0.0200 1.376 0.0200 +1WL C20 C22 DOUBLE y 1.402 0.0100 1.402 0.0100 +1WL C22 C23 SINGLE y 1.377 0.0100 1.377 0.0100 +1WL N03 H1 SINGLE n 1.013 0.0120 0.878 0.0200 +1WL O04 H2 SINGLE n 0.972 0.0180 0.871 0.0200 +1WL C05 H3 SINGLE n 1.092 0.0100 1.004 0.0200 +1WL N06 H4 SINGLE n 1.013 0.0120 0.876 0.0200 +1WL C10 H5 SINGLE n 1.085 0.0150 0.942 0.0169 +1WL C11 H6 SINGLE n 1.085 0.0150 0.943 0.0163 +1WL C18 H7 SINGLE n 1.085 0.0150 0.944 0.0152 +1WL C19 H8 SINGLE n 1.085 0.0150 0.942 0.0140 +1WL N21 H9 SINGLE n 1.013 0.0120 0.880 0.0200 +1WL N21 H10 SINGLE n 1.013 0.0120 0.880 0.0200 +1WL C22 H11 SINGLE n 1.085 0.0150 0.942 0.0140 +1WL C23 H12 SINGLE n 1.085 0.0150 0.944 0.0152 +1WL C24 H13 SINGLE n 1.085 0.0150 0.943 0.0163 +1WL C25 H14 SINGLE n 1.085 0.0150 0.942 0.0169 +1WL C26 H15 SINGLE n 1.092 0.0100 0.998 0.0200 +1WL C26 H16 SINGLE n 1.092 0.0100 0.998 0.0200 +1WL N28 H17 SINGLE n 1.013 0.0120 0.919 0.0200 +1WL C29 H18 SINGLE n 1.085 0.0150 0.950 0.0200 +1WL C31 H20 SINGLE n 1.085 0.0150 0.929 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -140,87 +196,88 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1WL C05 C02 O01 120.878 1.50 -1WL C05 C02 N03 115.173 1.50 -1WL O01 C02 N03 123.949 1.50 -1WL C02 N03 O04 120.051 1.50 -1WL C02 N03 H1 122.120 2.48 -1WL O04 N03 H1 117.829 2.59 -1WL N03 O04 H2 108.051 2.18 -1WL C26 C05 C02 110.540 1.53 -1WL C26 C05 N06 110.750 1.50 -1WL C26 C05 H3 108.480 1.50 -1WL C02 C05 N06 110.342 2.62 -1WL C02 C05 H3 108.061 1.50 -1WL N06 C05 H3 108.209 1.50 -1WL C05 N06 C07 121.852 1.50 -1WL C05 N06 H4 118.788 1.91 -1WL C07 N06 H4 119.360 1.94 -1WL N06 C07 O08 122.394 1.50 -1WL N06 C07 C09 116.740 1.50 -1WL O08 C07 C09 120.865 1.50 -1WL C07 C09 C25 120.519 2.80 -1WL C07 C09 C10 120.519 2.80 -1WL C25 C09 C10 118.961 1.50 -1WL C09 C10 C11 120.531 1.50 -1WL C09 C10 H5 119.831 1.50 -1WL C11 C10 H5 119.637 1.50 -1WL C10 C11 C12 120.739 1.50 -1WL C10 C11 H6 119.576 1.50 -1WL C12 C11 H6 119.678 1.50 -1WL C24 C12 C11 118.511 1.50 -1WL C24 C12 C13 120.744 1.50 -1WL C11 C12 C13 120.744 1.50 -1WL C12 C13 C14 176.997 1.60 -1WL C13 C14 C15 178.912 1.50 -1WL C14 C15 C16 178.912 1.50 -1WL C15 C16 C17 176.997 1.60 -1WL C18 C17 C16 120.813 1.50 -1WL C18 C17 C23 118.374 1.50 -1WL C16 C17 C23 120.813 1.50 -1WL C19 C18 C17 121.218 1.50 -1WL C19 C18 H7 119.221 1.50 -1WL C17 C18 H7 119.561 1.50 -1WL C18 C19 C20 120.441 1.50 -1WL C18 C19 H8 120.067 1.50 -1WL C20 C19 H8 119.492 1.50 -1WL C19 C20 N21 120.846 1.50 -1WL C19 C20 C22 118.308 1.50 -1WL N21 C20 C22 120.846 1.50 -1WL C20 N21 H9 119.811 2.73 -1WL C20 N21 H10 119.811 2.73 -1WL H9 N21 H10 120.379 3.00 -1WL C20 C22 C23 120.441 1.50 -1WL C20 C22 H11 119.492 1.50 -1WL C23 C22 H11 120.067 1.50 -1WL C17 C23 C22 121.218 1.50 -1WL C17 C23 H12 119.561 1.50 -1WL C22 C23 H12 119.221 1.50 -1WL C25 C24 C12 120.739 1.50 -1WL C25 C24 H13 119.576 1.50 -1WL C12 C24 H13 119.678 1.50 -1WL C09 C25 C24 120.531 1.50 -1WL C09 C25 H14 119.831 1.50 -1WL C24 C25 H14 119.637 1.50 -1WL C27 C26 C05 113.227 1.82 -1WL C27 C26 H15 108.305 1.50 -1WL C27 C26 H16 108.305 1.50 -1WL C05 C26 H15 108.816 1.50 -1WL C05 C26 H16 108.816 1.50 -1WL H15 C26 H16 107.541 1.50 -1WL C31 C27 N28 105.714 1.50 -1WL C31 C27 C26 131.674 1.50 -1WL N28 C27 C26 122.612 1.50 -1WL C29 N28 C27 107.986 2.04 -1WL C29 N28 H17 126.220 2.69 -1WL C27 N28 H17 125.794 1.79 -1WL N30 C29 N28 111.173 1.50 -1WL N30 C29 H18 124.666 1.50 -1WL N28 C29 H18 124.161 1.50 -1WL C29 N30 C31 105.455 1.50 -1WL N30 C31 C27 109.672 1.50 -1WL N30 C31 H20 124.655 2.11 -1WL C27 C31 H20 125.673 1.50 +1WL C05 C02 O01 121.040 1.91 +1WL C05 C02 N03 115.232 1.50 +1WL O01 C02 N03 123.728 1.50 +1WL C02 N03 O04 119.607 1.50 +1WL C02 N03 H1 122.445 3.00 +1WL O04 N03 H1 117.948 3.00 +1WL N03 O04 H2 108.689 1.73 +1WL C26 C05 C02 109.793 3.00 +1WL C26 C05 N06 110.858 1.50 +1WL C26 C05 H3 109.059 1.50 +1WL C02 C05 N06 110.703 3.00 +1WL C02 C05 H3 108.054 1.98 +1WL N06 C05 H3 108.164 1.50 +1WL C05 N06 C07 121.773 3.00 +1WL C05 N06 H4 118.823 3.00 +1WL C07 N06 H4 119.404 3.00 +1WL N06 C07 O08 122.301 1.57 +1WL N06 C07 C09 116.715 1.52 +1WL O08 C07 C09 120.984 1.50 +1WL C07 C09 C25 120.492 3.00 +1WL C07 C09 C10 120.492 3.00 +1WL C25 C09 C10 119.016 1.50 +1WL C09 C10 C11 120.512 1.50 +1WL C09 C10 H5 119.837 1.50 +1WL C11 C10 H5 119.651 1.50 +1WL C10 C11 C12 120.682 1.50 +1WL C10 C11 H6 119.614 1.50 +1WL C12 C11 H6 119.703 1.50 +1WL C24 C12 C11 118.596 1.50 +1WL C24 C12 C13 120.702 1.50 +1WL C11 C12 C13 120.702 1.50 +1WL C12 C13 C14 180.000 3.00 +1WL C13 C14 C15 180.000 3.00 +1WL C14 C15 C16 180.000 3.00 +1WL C15 C16 C17 180.000 3.00 +1WL C18 C17 C16 120.757 1.50 +1WL C18 C17 C23 118.485 1.50 +1WL C16 C17 C23 120.757 1.50 +1WL C19 C18 C17 121.050 1.50 +1WL C19 C18 H7 119.309 1.50 +1WL C17 C18 H7 119.642 1.50 +1WL C18 C19 C20 120.510 1.50 +1WL C18 C19 H8 120.012 1.50 +1WL C20 C19 H8 119.478 1.50 +1WL C19 C20 N21 120.803 1.50 +1WL C19 C20 C22 118.395 1.50 +1WL N21 C20 C22 120.803 1.50 +1WL C20 N21 H9 119.681 3.00 +1WL C20 N21 H10 119.681 3.00 +1WL H9 N21 H10 120.637 3.00 +1WL C20 C22 C23 120.510 1.50 +1WL C20 C22 H11 119.478 1.50 +1WL C23 C22 H11 120.012 1.50 +1WL C17 C23 C22 121.050 1.50 +1WL C17 C23 H12 119.642 1.50 +1WL C22 C23 H12 119.309 1.50 +1WL C25 C24 C12 120.682 1.50 +1WL C25 C24 H13 119.614 1.50 +1WL C12 C24 H13 119.703 1.50 +1WL C09 C25 C24 120.512 1.50 +1WL C09 C25 H14 119.837 1.50 +1WL C24 C25 H14 119.651 1.50 +1WL C27 C26 C05 113.709 3.00 +1WL C27 C26 H15 108.302 1.50 +1WL C27 C26 H16 108.302 1.50 +1WL C05 C26 H15 108.750 2.01 +1WL C05 C26 H16 108.750 2.01 +1WL H15 C26 H16 107.622 1.50 +1WL C31 C27 N28 104.761 1.50 +1WL C31 C27 C26 132.429 1.50 +1WL N28 C27 C26 122.810 2.29 +1WL C29 N28 C27 107.807 1.50 +1WL C29 N28 H17 126.218 3.00 +1WL C27 N28 H17 125.975 1.99 +1WL N30 C29 N28 111.530 1.50 +1WL N30 C29 H18 124.763 3.00 +1WL N28 C29 H18 123.708 1.50 +1WL C29 N30 C31 105.756 3.00 +1WL N30 C31 C27 110.147 1.50 +1WL N30 C31 H20 124.910 3.00 +1WL C27 C31 H20 124.943 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -231,36 +288,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1WL const_14 C10 C11 C12 C13 180.000 10.0 2 -1WL other_tor_1 C14 C13 C12 C24 90.000 10.0 1 -1WL const_11 C13 C12 C24 C25 180.000 10.0 2 -1WL other_tor_3 C12 C13 C14 C15 180.000 10.0 1 -1WL other_tor_4 C13 C14 C15 C16 180.000 10.0 1 -1WL other_tor_5 C14 C15 C16 C17 180.000 10.0 1 -1WL other_tor_6 C15 C16 C17 C18 90.000 10.0 1 -1WL const_23 C16 C17 C18 C19 180.000 10.0 2 -1WL const_63 C16 C17 C23 C22 180.000 10.0 2 -1WL const_25 C17 C18 C19 C20 0.000 10.0 2 -1WL const_30 C18 C19 C20 N21 180.000 10.0 2 -1WL sp2_sp2_13 C19 C20 N21 H9 180.000 5.0 2 -1WL const_35 N21 C20 C22 C23 180.000 10.0 2 -1WL sp2_sp2_1 C05 C02 N03 O04 180.000 5.0 2 -1WL sp2_sp3_7 O01 C02 C05 C26 0.000 10.0 6 -1WL const_37 C20 C22 C23 C17 0.000 10.0 2 -1WL const_sp2_sp2_5 C12 C24 C25 C09 0.000 5.0 2 -1WL sp2_sp3_2 C31 C27 C26 C05 -90.000 10.0 6 -1WL const_55 C26 C27 N28 C29 180.000 10.0 2 -1WL const_43 C26 C27 C31 N30 180.000 10.0 2 -1WL const_49 N30 C29 N28 C27 0.000 10.0 2 -1WL const_47 N28 C29 N30 C31 0.000 10.0 2 -1WL const_45 C27 C31 N30 C29 0.000 10.0 2 -1WL sp3_sp3_1 C02 C05 C26 C27 180.000 10.0 3 -1WL sp2_sp3_13 C07 N06 C05 C26 0.000 10.0 6 -1WL sp2_sp2_7 O08 C07 N06 C05 0.000 5.0 2 -1WL sp2_sp2_9 N06 C07 C09 C25 180.000 5.0 2 -1WL const_sp2_sp2_3 C07 C09 C25 C24 180.000 5.0 2 -1WL const_59 C07 C09 C10 C11 180.000 10.0 2 -1WL const_17 C09 C10 C11 C12 0.000 10.0 2 +1WL const_0 C10 C11 C12 C13 180.000 0.0 1 +1WL const_1 C13 C12 C24 C25 180.000 0.0 1 +1WL const_2 C16 C17 C18 C19 180.000 0.0 1 +1WL const_3 C16 C17 C23 C22 180.000 0.0 1 +1WL const_4 C17 C18 C19 C20 0.000 0.0 1 +1WL const_5 C18 C19 C20 N21 180.000 0.0 1 +1WL sp2_sp2_1 C19 C20 N21 H9 180.000 5.0 2 +1WL const_6 N21 C20 C22 C23 180.000 0.0 1 +1WL sp2_sp2_2 C05 C02 N03 O04 180.000 5.0 2 +1WL sp2_sp3_1 O01 C02 C05 C26 0.000 20.0 6 +1WL const_7 C20 C22 C23 C17 0.000 0.0 1 +1WL const_8 C12 C24 C25 C09 0.000 0.0 1 +1WL sp2_sp3_2 C31 C27 C26 C05 -90.000 20.0 6 +1WL const_9 C26 C27 N28 C29 180.000 0.0 1 +1WL const_10 C26 C27 C31 N30 180.000 0.0 1 +1WL const_11 N30 C29 N28 C27 0.000 0.0 1 +1WL const_12 N28 C29 N30 C31 0.000 0.0 1 +1WL const_13 C27 C31 N30 C29 0.000 0.0 1 +1WL sp3_sp3_1 C02 C05 C26 C27 180.000 10.0 3 +1WL sp2_sp3_3 C07 N06 C05 C26 0.000 20.0 6 +1WL sp2_sp2_3 O08 C07 N06 C05 0.000 5.0 2 +1WL sp2_sp2_4 N06 C07 C09 C25 180.000 5.0 2 +1WL const_14 C07 C09 C25 C24 180.000 0.0 1 +1WL const_15 C07 C09 C10 C11 180.000 0.0 1 +1WL const_16 C09 C10 C11 C12 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -269,84 +322,110 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1WL chir_1 C05 N06 C02 C26 positive +1WL chir_1 C05 N06 C02 C26 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1WL plan-1 C07 0.020 -1WL plan-1 C09 0.020 -1WL plan-1 C10 0.020 -1WL plan-1 C11 0.020 -1WL plan-1 C12 0.020 -1WL plan-1 C13 0.020 -1WL plan-1 C24 0.020 -1WL plan-1 C25 0.020 -1WL plan-1 H13 0.020 -1WL plan-1 H14 0.020 -1WL plan-1 H5 0.020 -1WL plan-1 H6 0.020 -1WL plan-2 C16 0.020 -1WL plan-2 C17 0.020 -1WL plan-2 C18 0.020 -1WL plan-2 C19 0.020 -1WL plan-2 C20 0.020 -1WL plan-2 C22 0.020 -1WL plan-2 C23 0.020 -1WL plan-2 H11 0.020 -1WL plan-2 H12 0.020 -1WL plan-2 H7 0.020 -1WL plan-2 H8 0.020 -1WL plan-2 N21 0.020 -1WL plan-3 C26 0.020 -1WL plan-3 C27 0.020 -1WL plan-3 C29 0.020 -1WL plan-3 C31 0.020 -1WL plan-3 H17 0.020 -1WL plan-3 H18 0.020 -1WL plan-3 H20 0.020 -1WL plan-3 N28 0.020 -1WL plan-3 N30 0.020 -1WL plan-4 C02 0.020 -1WL plan-4 C05 0.020 -1WL plan-4 N03 0.020 -1WL plan-4 O01 0.020 -1WL plan-5 C02 0.020 -1WL plan-5 H1 0.020 -1WL plan-5 N03 0.020 -1WL plan-5 O04 0.020 -1WL plan-6 C05 0.020 -1WL plan-6 C07 0.020 -1WL plan-6 H4 0.020 -1WL plan-6 N06 0.020 -1WL plan-7 C07 0.020 -1WL plan-7 C09 0.020 -1WL plan-7 N06 0.020 -1WL plan-7 O08 0.020 -1WL plan-8 C20 0.020 -1WL plan-8 H10 0.020 -1WL plan-8 H9 0.020 -1WL plan-8 N21 0.020 +1WL plan-1 C07 0.020 +1WL plan-1 C09 0.020 +1WL plan-1 C10 0.020 +1WL plan-1 C11 0.020 +1WL plan-1 C12 0.020 +1WL plan-1 C13 0.020 +1WL plan-1 C24 0.020 +1WL plan-1 C25 0.020 +1WL plan-1 H13 0.020 +1WL plan-1 H14 0.020 +1WL plan-1 H5 0.020 +1WL plan-1 H6 0.020 +1WL plan-2 C16 0.020 +1WL plan-2 C17 0.020 +1WL plan-2 C18 0.020 +1WL plan-2 C19 0.020 +1WL plan-2 C20 0.020 +1WL plan-2 C22 0.020 +1WL plan-2 C23 0.020 +1WL plan-2 H11 0.020 +1WL plan-2 H12 0.020 +1WL plan-2 H7 0.020 +1WL plan-2 H8 0.020 +1WL plan-2 N21 0.020 +1WL plan-3 C26 0.020 +1WL plan-3 C27 0.020 +1WL plan-3 C29 0.020 +1WL plan-3 C31 0.020 +1WL plan-3 H17 0.020 +1WL plan-3 H18 0.020 +1WL plan-3 H20 0.020 +1WL plan-3 N28 0.020 +1WL plan-3 N30 0.020 +1WL plan-4 C02 0.020 +1WL plan-4 C05 0.020 +1WL plan-4 N03 0.020 +1WL plan-4 O01 0.020 +1WL plan-5 C02 0.020 +1WL plan-5 H1 0.020 +1WL plan-5 N03 0.020 +1WL plan-5 O04 0.020 +1WL plan-6 C05 0.020 +1WL plan-6 C07 0.020 +1WL plan-6 H4 0.020 +1WL plan-6 N06 0.020 +1WL plan-7 C07 0.020 +1WL plan-7 C09 0.020 +1WL plan-7 N06 0.020 +1WL plan-7 O08 0.020 +1WL plan-8 C20 0.020 +1WL plan-8 H10 0.020 +1WL plan-8 H9 0.020 +1WL plan-8 N21 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1WL ring-1 C09 YES +1WL ring-1 C10 YES +1WL ring-1 C11 YES +1WL ring-1 C12 YES +1WL ring-1 C24 YES +1WL ring-1 C25 YES +1WL ring-2 C17 YES +1WL ring-2 C18 YES +1WL ring-2 C19 YES +1WL ring-2 C20 YES +1WL ring-2 C22 YES +1WL ring-2 C23 YES +1WL ring-3 C27 YES +1WL ring-3 N28 YES +1WL ring-3 C29 YES +1WL ring-3 N30 YES +1WL ring-3 C31 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1WL SMILES ACDLabs 12.01 O=C(NO)C(NC(=O)c2ccc(C#CC#Cc1ccc(N)cc1)cc2)Cc3cncn3 -1WL InChI InChI 1.03 InChI=1S/C23H19N5O3/c24-19-11-7-17(8-12-19)4-2-1-3-16-5-9-18(10-6-16)22(29)27-21(23(30)28-31)13-20-14-25-15-26-20/h5-12,14-15,21,31H,13,24H2,(H,25,26)(H,27,29)(H,28,30)/t21-/m0/s1 -1WL InChIKey InChI 1.03 AEXNUUIGAXOZGM-NRFANRHFSA-N -1WL SMILES_CANONICAL CACTVS 3.385 Nc1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)N[C@@H](Cc3[nH]cnc3)C(=O)NO -1WL SMILES CACTVS 3.385 Nc1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)N[CH](Cc3[nH]cnc3)C(=O)NO -1WL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(ccc1C#CC#Cc2ccc(cc2)N)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)NO -1WL SMILES "OpenEye OEToolkits" 1.7.6 c1cc(ccc1C#CC#Cc2ccc(cc2)N)C(=O)NC(Cc3cnc[nH]3)C(=O)NO +1WL SMILES ACDLabs 12.01 "O=C(NO)C(NC(=O)c2ccc(C#CC#Cc1ccc(N)cc1)cc2)Cc3cncn3" +1WL InChI InChI 1.03 "InChI=1S/C23H19N5O3/c24-19-11-7-17(8-12-19)4-2-1-3-16-5-9-18(10-6-16)22(29)27-21(23(30)28-31)13-20-14-25-15-26-20/h5-12,14-15,21,31H,13,24H2,(H,25,26)(H,27,29)(H,28,30)/t21-/m0/s1" +1WL InChIKey InChI 1.03 AEXNUUIGAXOZGM-NRFANRHFSA-N +1WL SMILES_CANONICAL CACTVS 3.385 "Nc1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)N[C@@H](Cc3[nH]cnc3)C(=O)NO" +1WL SMILES CACTVS 3.385 "Nc1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)N[CH](Cc3[nH]cnc3)C(=O)NO" +1WL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C#CC#Cc2ccc(cc2)N)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)NO" +1WL SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C#CC#Cc2ccc(cc2)N)C(=O)NC(Cc3cnc[nH]3)C(=O)NO" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1WL acedrg 243 "dictionary generator" -1WL acedrg_database 11 "data source" -1WL rdkit 2017.03.2 "Chemoinformatics tool" -1WL refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1WL acedrg 326 "dictionary generator" +1WL acedrg_database 12 "data source" +1WL rdkit 2023.03.3 "Chemoinformatics tool" +1WL servalcat 0.4.120 'optimization tool' diff --git a/1/1WM.cif b/1/1WM.cif index a44998661..394f2a44b 100644 --- a/1/1WM.cif +++ b/1/1WM.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,141 +7,203 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1WM 1WM (betaS)-Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N,beta-dihydroxy-L-tyrosinamide NON-POLYMER 55 34 . -# +1WM 1WM "(betaS)-Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N,beta-dihydroxy-L-tyrosinamide" NON-POLYMER 55 34 . + data_comp_1WM -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1WM O01 O OH1 0 -22.145 -7.733 7.762 -1WM N02 N NH1 0 -23.175 -8.475 8.327 -1WM C03 C C 0 -23.228 -9.783 8.154 -1WM O04 O O 0 -22.394 -10.424 7.516 -1WM C05 C CH1 0 -24.421 -10.487 8.819 -1WM N06 N NH1 0 -24.773 -11.686 8.082 -1WM C07 C C 0 -25.431 -11.658 6.912 -1WM O08 O O 0 -25.793 -10.613 6.371 -1WM C09 C CR6 0 -25.714 -12.983 6.260 -1WM C10 C CR16 0 -24.675 -13.827 5.892 -1WM C11 C CR16 0 -24.937 -15.049 5.288 -1WM C12 C CR6 0 -26.253 -15.451 5.036 -1WM C13 C CSP 0 -26.531 -16.715 4.410 -1WM C14 C CSP 0 -26.751 -17.739 3.817 -1WM C15 C CSP 0 -27.002 -18.859 3.059 -1WM C16 C CSP 0 -27.118 -19.850 2.387 -1WM C17 C CR6 0 -27.268 -21.071 1.645 -1WM C18 C CR16 0 -26.588 -22.231 2.025 -1WM C19 C CR16 0 -26.730 -23.406 1.315 -1WM C20 C CR6 0 -27.562 -23.462 0.190 -1WM N21 N NH2 0 -27.706 -24.631 -0.521 -1WM C22 C CR16 0 -28.244 -22.302 -0.194 -1WM C23 C CR16 0 -28.097 -21.131 0.522 -1WM C24 C CR16 0 -27.293 -14.592 5.408 -1WM C25 C CR16 0 -27.023 -13.375 6.011 -1WM C26 C CH1 0 -24.139 -10.793 10.302 -1WM O27 O OH1 0 -23.735 -9.600 10.960 -1WM C29 C CR6 0 -25.350 -11.411 10.981 -1WM C30 C CR16 0 -25.365 -12.756 11.335 -1WM C31 C CR16 0 -26.471 -13.323 11.956 -1WM C32 C CR6 0 -27.584 -12.543 12.232 -1WM O33 O OH1 0 -28.680 -13.098 12.846 -1WM C34 C CR16 0 -27.585 -11.200 11.886 -1WM C35 C CR16 0 -26.474 -10.644 11.265 -1WM H1 H H 0 -22.325 -7.618 6.922 -1WM H2 H H 0 -23.770 -8.036 8.796 -1WM H3 H H 0 -25.192 -9.872 8.793 -1WM H4 H H 0 -24.535 -12.458 8.415 -1WM H5 H H 0 -23.784 -13.572 6.056 -1WM H6 H H 0 -24.223 -15.612 5.046 -1WM H7 H H 0 -26.024 -22.214 2.778 -1WM H8 H H 0 -26.265 -24.178 1.585 -1WM H9 H H 0 -27.572 -25.401 -0.124 -1WM H10 H H 0 -27.930 -24.601 -1.368 -1WM H11 H H 0 -28.807 -22.324 -0.948 -1WM H12 H H 0 -28.564 -20.362 0.248 -1WM H13 H H 0 -28.185 -14.843 5.247 -1WM H14 H H 0 -27.734 -12.809 6.254 -1WM H15 H H 0 -23.391 -11.441 10.354 -1WM H16 H H 0 -23.345 -9.815 11.682 -1WM H17 H H 0 -24.614 -13.296 11.152 -1WM H18 H H 0 -26.466 -14.236 12.189 -1WM H19 H H 0 -28.893 -13.917 12.688 -1WM H20 H H 0 -28.340 -10.666 12.072 -1WM H21 H H 0 -26.485 -9.730 11.034 +1WM O01 O01 O OH1 0 -22.410 -7.792 7.298 +1WM N02 N02 N NH1 0 -23.419 -8.479 7.963 +1WM C03 C03 C C 0 -23.316 -9.787 8.137 +1WM O04 O04 O O 0 -22.347 -10.452 7.748 +1WM C05 C05 C CH1 0 -24.480 -10.472 8.868 +1WM N06 N06 N NH1 0 -24.844 -11.691 8.149 +1WM C07 C07 C C 0 -25.656 -11.750 7.064 +1WM O08 O08 O O 0 -26.258 -10.747 6.660 +1WM C09 C09 C CR6 0 -25.832 -13.077 6.351 +1WM C10 C10 C CR16 0 -25.014 -14.189 6.535 +1WM C11 C11 C CR16 0 -25.225 -15.356 5.833 +1WM C12 C12 C CR6 0 -26.252 -15.452 4.902 +1WM C13 C13 C CSP 0 -26.468 -16.667 4.168 +1WM C14 C14 C CSP 0 -26.638 -17.687 3.555 +1WM C15 C15 C CSP 0 -26.825 -18.856 2.857 +1WM C16 C16 C CSP 0 -26.989 -19.881 2.250 +1WM C17 C17 C CR6 0 -27.191 -21.107 1.530 +1WM C18 C18 C CR16 0 -26.449 -22.245 1.838 +1WM C19 C19 C CR16 0 -26.638 -23.423 1.151 +1WM C20 C20 C CR6 0 -27.588 -23.506 0.122 +1WM N21 N21 N NH2 0 -27.784 -24.689 -0.573 +1WM C22 C22 C CR16 0 -28.334 -22.358 -0.185 +1WM C23 C23 C CR16 0 -28.134 -21.185 0.509 +1WM C24 C24 C CR16 0 -27.060 -14.340 4.698 +1WM C25 C25 C CR16 0 -26.844 -13.171 5.400 +1WM C26 C26 C CH1 0 -24.148 -10.726 10.362 +1WM O27 O27 O OH1 0 -23.748 -9.489 10.940 +1WM C29 C29 C CR6 0 -25.310 -11.364 11.112 +1WM C30 C30 C CR16 0 -25.320 -12.724 11.384 +1WM C31 C31 C CR16 0 -26.372 -13.313 12.065 +1WM C32 C32 C CR6 0 -27.443 -12.542 12.487 +1WM O33 O33 O OH1 0 -28.511 -13.068 13.164 +1WM C34 C34 C CR16 0 -27.449 -11.184 12.223 +1WM C35 C35 C CR16 0 -26.391 -10.606 11.543 +1WM H1 H1 H H 0 -22.771 -7.163 6.817 +1WM H2 H2 H H 0 -24.093 -7.985 8.244 +1WM H3 H3 H H 0 -25.260 -9.861 8.842 +1WM H4 H4 H H 0 -24.513 -12.427 8.479 +1WM H5 H5 H H 0 -24.311 -14.157 7.158 +1WM H6 H6 H H 0 -24.664 -16.099 5.986 +1WM H7 H7 H H 0 -25.805 -22.210 2.527 +1WM H8 H8 H H 0 -26.128 -24.183 1.372 +1WM H9 H9 H H 0 -27.310 -25.405 -0.373 +1WM H10 H10 H H 0 -28.384 -24.731 -1.218 +1WM H11 H11 H H 0 -28.976 -22.393 -0.873 +1WM H12 H12 H H 0 -28.647 -20.424 0.287 +1WM H13 H13 H H 0 -27.763 -14.383 4.071 +1WM H14 H14 H H 0 -27.412 -12.437 5.247 +1WM H15 H15 H H 0 -23.373 -11.346 10.399 +1WM H16 H16 H H 0 -23.512 -9.621 11.750 +1WM H17 H17 H H 0 -24.597 -13.260 11.101 +1WM H18 H18 H H 0 -26.361 -14.239 12.241 +1WM H19 H19 H H 0 -28.449 -13.915 13.298 +1WM H20 H20 H H 0 -28.174 -10.653 12.508 +1WM H21 H21 H H 0 -26.408 -9.679 11.368 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1WM O01 O(NCH)(H) +1WM N02 N(CCO)(OH)(H) +1WM C03 C(CCHN)(NHO)(O) +1WM O04 O(CCN) +1WM C05 C(CC[6a]HO)(CNO)(NCH)(H) +1WM N06 N(CC[6a]O)(CCCH)(H) +1WM C07 C(C[6a]C[6a]2)(NCH)(O) +1WM O08 O(CC[6a]N) +1WM C09 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +1WM C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +1WM C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +1WM C12 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +1WM C13 C(C[6a]C[6a]2)(CC) +1WM C14 C(CC[6a])(CC) +1WM C15 C(CC[6a])(CC) +1WM C16 C(C[6a]C[6a]2)(CC) +1WM C17 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +1WM C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +1WM C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +1WM C20 C[6a](C[6a]C[6a]H)2(NHH){1|C<3>,2|H<1>} +1WM N21 N(C[6a]C[6a]2)(H)2 +1WM C22 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +1WM C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +1WM C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +1WM C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +1WM C26 C(C[6a]C[6a]2)(CCHN)(OH)(H) +1WM O27 O(CC[6a]CH)(H) +1WM C29 C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>} +1WM C30 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +1WM C31 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +1WM C32 C[6a](C[6a]C[6a]H)2(OH){1|C<3>,2|H<1>} +1WM O33 O(C[6a]C[6a]2)(H) +1WM C34 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +1WM C35 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +1WM H1 H(ON) +1WM H2 H(NCO) +1WM H3 H(CCCN) +1WM H4 H(NCC) +1WM H5 H(C[6a]C[6a]2) +1WM H6 H(C[6a]C[6a]2) +1WM H7 H(C[6a]C[6a]2) +1WM H8 H(C[6a]C[6a]2) +1WM H9 H(NC[6a]H) +1WM H10 H(NC[6a]H) +1WM H11 H(C[6a]C[6a]2) +1WM H12 H(C[6a]C[6a]2) +1WM H13 H(C[6a]C[6a]2) +1WM H14 H(C[6a]C[6a]2) +1WM H15 H(CC[6a]CO) +1WM H16 H(OC) +1WM H17 H(C[6a]C[6a]2) +1WM H18 H(C[6a]C[6a]2) +1WM H19 H(OC[6a]) +1WM H20 H(C[6a]C[6a]2) +1WM H21 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1WM C20 N21 SINGLE n 1.375 0.0178 1.375 0.0178 -1WM C20 C22 DOUBLE y 1.396 0.0104 1.396 0.0104 -1WM C22 C23 SINGLE y 1.377 0.0100 1.377 0.0100 -1WM C19 C20 SINGLE y 1.396 0.0104 1.396 0.0104 -1WM C17 C23 DOUBLE y 1.394 0.0100 1.394 0.0100 -1WM C18 C19 DOUBLE y 1.377 0.0100 1.377 0.0100 -1WM C17 C18 SINGLE y 1.394 0.0100 1.394 0.0100 -1WM C16 C17 SINGLE n 1.437 0.0100 1.437 0.0100 -1WM C15 C16 TRIPLE n 1.202 0.0100 1.202 0.0100 -1WM C14 C15 SINGLE n 1.372 0.0100 1.372 0.0100 -1WM C13 C14 TRIPLE n 1.202 0.0100 1.202 0.0100 -1WM C12 C13 SINGLE n 1.437 0.0100 1.437 0.0100 -1WM C12 C24 DOUBLE y 1.396 0.0100 1.396 0.0100 -1WM C24 C25 SINGLE y 1.381 0.0100 1.381 0.0100 -1WM C11 C12 SINGLE y 1.396 0.0100 1.396 0.0100 -1WM C09 C25 DOUBLE y 1.385 0.0100 1.385 0.0100 -1WM C10 C11 DOUBLE y 1.383 0.0120 1.383 0.0120 -1WM C09 C10 SINGLE y 1.385 0.0100 1.385 0.0100 -1WM C07 C09 SINGLE n 1.502 0.0100 1.502 0.0100 -1WM C07 O08 DOUBLE n 1.230 0.0114 1.230 0.0114 -1WM N06 C07 SINGLE n 1.337 0.0101 1.337 0.0101 -1WM O01 N02 SINGLE n 1.389 0.0110 1.389 0.0110 -1WM N02 C03 SINGLE n 1.318 0.0100 1.318 0.0100 -1WM C05 N06 SINGLE n 1.446 0.0100 1.446 0.0100 -1WM C03 O04 DOUBLE n 1.229 0.0102 1.229 0.0102 -1WM C03 C05 SINGLE n 1.529 0.0149 1.529 0.0149 -1WM C05 C26 SINGLE n 1.535 0.0138 1.535 0.0138 -1WM C26 O27 SINGLE n 1.420 0.0100 1.420 0.0100 -1WM C26 C29 SINGLE n 1.518 0.0100 1.518 0.0100 -1WM C29 C35 SINGLE y 1.387 0.0111 1.387 0.0111 -1WM C29 C30 DOUBLE y 1.387 0.0111 1.387 0.0111 -1WM C34 C35 DOUBLE y 1.385 0.0100 1.385 0.0100 -1WM C30 C31 SINGLE y 1.385 0.0100 1.385 0.0100 -1WM C32 C34 SINGLE y 1.383 0.0100 1.383 0.0100 -1WM C31 C32 DOUBLE y 1.383 0.0100 1.383 0.0100 -1WM C32 O33 SINGLE n 1.374 0.0155 1.374 0.0155 -1WM O01 H1 SINGLE n 0.970 0.0120 0.867 0.0200 -1WM N02 H2 SINGLE n 1.016 0.0100 0.875 0.0200 -1WM C05 H3 SINGLE n 1.089 0.0100 0.987 0.0159 -1WM N06 H4 SINGLE n 1.016 0.0100 0.872 0.0200 -1WM C10 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -1WM C11 H6 SINGLE n 1.082 0.0130 0.941 0.0168 -1WM C18 H7 SINGLE n 1.082 0.0130 0.941 0.0168 -1WM C19 H8 SINGLE n 1.082 0.0130 0.941 0.0138 -1WM N21 H9 SINGLE n 1.016 0.0100 0.877 0.0200 -1WM N21 H10 SINGLE n 1.016 0.0100 0.877 0.0200 -1WM C22 H11 SINGLE n 1.082 0.0130 0.941 0.0138 -1WM C23 H12 SINGLE n 1.082 0.0130 0.941 0.0168 -1WM C24 H13 SINGLE n 1.082 0.0130 0.941 0.0168 -1WM C25 H14 SINGLE n 1.082 0.0130 0.941 0.0168 -1WM C26 H15 SINGLE n 1.089 0.0100 0.991 0.0200 -1WM O27 H16 SINGLE n 0.970 0.0120 0.848 0.0200 -1WM C30 H17 SINGLE n 1.082 0.0130 0.943 0.0173 -1WM C31 H18 SINGLE n 1.082 0.0130 0.943 0.0169 -1WM O33 H19 SINGLE n 0.966 0.0059 0.861 0.0200 -1WM C34 H20 SINGLE n 1.082 0.0130 0.943 0.0169 -1WM C35 H21 SINGLE n 1.082 0.0130 0.943 0.0173 +1WM C20 N21 SINGLE n 1.376 0.0200 1.376 0.0200 +1WM C20 C22 DOUBLE y 1.402 0.0100 1.402 0.0100 +1WM C22 C23 SINGLE y 1.377 0.0100 1.377 0.0100 +1WM C19 C20 SINGLE y 1.402 0.0100 1.402 0.0100 +1WM C17 C23 DOUBLE y 1.393 0.0121 1.393 0.0121 +1WM C18 C19 DOUBLE y 1.377 0.0100 1.377 0.0100 +1WM C17 C18 SINGLE y 1.393 0.0121 1.393 0.0121 +1WM C16 C17 SINGLE n 1.436 0.0100 1.436 0.0100 +1WM C15 C16 TRIPLE n 1.202 0.0177 1.202 0.0177 +1WM C14 C15 SINGLE n 1.375 0.0107 1.375 0.0107 +1WM C13 C14 TRIPLE n 1.202 0.0177 1.202 0.0177 +1WM C12 C13 SINGLE n 1.436 0.0100 1.436 0.0100 +1WM C12 C24 DOUBLE y 1.393 0.0121 1.393 0.0121 +1WM C24 C25 SINGLE y 1.381 0.0100 1.381 0.0100 +1WM C11 C12 SINGLE y 1.393 0.0121 1.393 0.0121 +1WM C09 C25 DOUBLE y 1.386 0.0100 1.386 0.0100 +1WM C10 C11 DOUBLE y 1.378 0.0100 1.378 0.0100 +1WM C09 C10 SINGLE y 1.386 0.0100 1.386 0.0100 +1WM C07 C09 SINGLE n 1.501 0.0108 1.501 0.0108 +1WM C07 O08 DOUBLE n 1.230 0.0143 1.230 0.0143 +1WM N06 C07 SINGLE n 1.336 0.0139 1.336 0.0139 +1WM O01 N02 SINGLE n 1.389 0.0140 1.389 0.0140 +1WM N02 C03 SINGLE n 1.318 0.0100 1.318 0.0100 +1WM C05 N06 SINGLE n 1.452 0.0112 1.452 0.0112 +1WM C03 O04 DOUBLE n 1.235 0.0159 1.235 0.0159 +1WM C03 C05 SINGLE n 1.528 0.0110 1.528 0.0110 +1WM C05 C26 SINGLE n 1.545 0.0113 1.545 0.0113 +1WM C26 O27 SINGLE n 1.421 0.0100 1.421 0.0100 +1WM C26 C29 SINGLE n 1.518 0.0100 1.518 0.0100 +1WM C29 C35 SINGLE y 1.385 0.0140 1.385 0.0140 +1WM C29 C30 DOUBLE y 1.385 0.0140 1.385 0.0140 +1WM C34 C35 DOUBLE y 1.385 0.0100 1.385 0.0100 +1WM C30 C31 SINGLE y 1.385 0.0100 1.385 0.0100 +1WM C32 C34 SINGLE y 1.383 0.0100 1.383 0.0100 +1WM C31 C32 DOUBLE y 1.383 0.0100 1.383 0.0100 +1WM C32 O33 SINGLE n 1.365 0.0137 1.365 0.0137 +1WM O01 H1 SINGLE n 0.972 0.0180 0.871 0.0200 +1WM N02 H2 SINGLE n 1.013 0.0120 0.878 0.0200 +1WM C05 H3 SINGLE n 1.092 0.0100 0.991 0.0200 +1WM N06 H4 SINGLE n 1.013 0.0120 0.876 0.0200 +1WM C10 H5 SINGLE n 1.085 0.0150 0.942 0.0169 +1WM C11 H6 SINGLE n 1.085 0.0150 0.943 0.0163 +1WM C18 H7 SINGLE n 1.085 0.0150 0.944 0.0152 +1WM C19 H8 SINGLE n 1.085 0.0150 0.942 0.0140 +1WM N21 H9 SINGLE n 1.013 0.0120 0.880 0.0200 +1WM N21 H10 SINGLE n 1.013 0.0120 0.880 0.0200 +1WM C22 H11 SINGLE n 1.085 0.0150 0.942 0.0140 +1WM C23 H12 SINGLE n 1.085 0.0150 0.944 0.0152 +1WM C24 H13 SINGLE n 1.085 0.0150 0.943 0.0163 +1WM C25 H14 SINGLE n 1.085 0.0150 0.942 0.0169 +1WM C26 H15 SINGLE n 1.092 0.0100 0.992 0.0200 +1WM O27 H16 SINGLE n 0.972 0.0180 0.853 0.0200 +1WM C30 H17 SINGLE n 1.085 0.0150 0.944 0.0143 +1WM C31 H18 SINGLE n 1.085 0.0150 0.942 0.0174 +1WM O33 H19 SINGLE n 0.966 0.0059 0.858 0.0200 +1WM C34 H20 SINGLE n 1.085 0.0150 0.942 0.0174 +1WM C35 H21 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -150,94 +211,95 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1WM N02 O01 H1 108.051 2.18 -1WM O01 N02 C03 120.051 1.50 -1WM O01 N02 H2 117.829 2.59 -1WM C03 N02 H2 122.120 2.48 -1WM N02 C03 O04 123.949 1.50 -1WM N02 C03 C05 115.173 1.50 -1WM O04 C03 C05 120.878 1.50 -1WM N06 C05 C03 110.342 2.62 -1WM N06 C05 C26 111.308 2.28 -1WM N06 C05 H3 108.209 1.50 -1WM C03 C05 C26 111.511 2.91 -1WM C03 C05 H3 108.061 1.50 -1WM C26 C05 H3 107.555 1.50 -1WM C07 N06 C05 121.852 1.50 -1WM C07 N06 H4 119.360 1.94 -1WM C05 N06 H4 118.788 1.91 -1WM C09 C07 O08 120.865 1.50 -1WM C09 C07 N06 116.740 1.50 -1WM O08 C07 N06 122.394 1.50 -1WM C25 C09 C10 118.961 1.50 -1WM C25 C09 C07 120.519 2.80 -1WM C10 C09 C07 120.519 2.80 -1WM C11 C10 C09 120.531 1.50 -1WM C11 C10 H5 119.637 1.50 -1WM C09 C10 H5 119.831 1.50 -1WM C12 C11 C10 120.739 1.50 -1WM C12 C11 H6 119.678 1.50 -1WM C10 C11 H6 119.576 1.50 -1WM C13 C12 C24 120.744 1.50 -1WM C13 C12 C11 120.744 1.50 -1WM C24 C12 C11 118.511 1.50 -1WM C14 C13 C12 176.997 1.60 -1WM C15 C14 C13 178.912 1.50 -1WM C16 C15 C14 178.912 1.50 -1WM C17 C16 C15 176.997 1.60 -1WM C23 C17 C18 118.374 1.50 -1WM C23 C17 C16 120.813 1.50 -1WM C18 C17 C16 120.813 1.50 -1WM C19 C18 C17 121.218 1.50 -1WM C19 C18 H7 119.221 1.50 -1WM C17 C18 H7 119.561 1.50 -1WM C20 C19 C18 120.441 1.50 -1WM C20 C19 H8 119.492 1.50 -1WM C18 C19 H8 120.067 1.50 -1WM N21 C20 C22 120.846 1.50 -1WM N21 C20 C19 120.846 1.50 -1WM C22 C20 C19 118.308 1.50 -1WM C20 N21 H9 119.811 2.73 -1WM C20 N21 H10 119.811 2.73 -1WM H9 N21 H10 120.379 3.00 -1WM C20 C22 C23 120.441 1.50 -1WM C20 C22 H11 119.492 1.50 -1WM C23 C22 H11 120.067 1.50 -1WM C22 C23 C17 121.218 1.50 -1WM C22 C23 H12 119.221 1.50 -1WM C17 C23 H12 119.561 1.50 -1WM C12 C24 C25 120.739 1.50 -1WM C12 C24 H13 119.678 1.50 -1WM C25 C24 H13 119.576 1.50 -1WM C24 C25 C09 120.531 1.50 -1WM C24 C25 H14 119.637 1.50 -1WM C09 C25 H14 119.831 1.50 -1WM C05 C26 O27 109.482 3.00 -1WM C05 C26 C29 111.525 1.84 -1WM C05 C26 H15 109.155 1.50 -1WM O27 C26 C29 112.050 1.50 -1WM O27 C26 H15 108.742 1.50 -1WM C29 C26 H15 108.540 1.50 -1WM C26 O27 H16 108.178 3.00 -1WM C26 C29 C35 120.716 1.50 -1WM C26 C29 C30 120.716 1.50 -1WM C35 C29 C30 118.569 1.50 -1WM C29 C30 C31 121.214 1.50 -1WM C29 C30 H17 119.538 1.50 -1WM C31 C30 H17 119.248 1.50 -1WM C30 C31 C32 119.753 1.50 -1WM C30 C31 H18 120.205 1.50 -1WM C32 C31 H18 120.043 1.50 -1WM C34 C32 C31 119.498 1.50 -1WM C34 C32 O33 120.251 3.00 -1WM C31 C32 O33 120.251 3.00 -1WM C32 O33 H19 120.000 3.00 -1WM C35 C34 C32 119.753 1.50 -1WM C35 C34 H20 120.205 1.50 -1WM C32 C34 H20 120.043 1.50 -1WM C29 C35 C34 121.214 1.50 -1WM C29 C35 H21 119.538 1.50 -1WM C34 C35 H21 119.248 1.50 +1WM N02 O01 H1 108.689 1.73 +1WM O01 N02 C03 119.607 1.50 +1WM O01 N02 H2 117.948 3.00 +1WM C03 N02 H2 122.445 3.00 +1WM N02 C03 O04 123.728 1.50 +1WM N02 C03 C05 115.232 1.50 +1WM O04 C03 C05 121.040 1.91 +1WM N06 C05 C03 110.703 3.00 +1WM N06 C05 C26 112.239 1.50 +1WM N06 C05 H3 108.164 1.50 +1WM C03 C05 C26 110.660 3.00 +1WM C03 C05 H3 108.054 1.98 +1WM C26 C05 H3 108.152 1.50 +1WM C07 N06 C05 121.773 3.00 +1WM C07 N06 H4 119.404 3.00 +1WM C05 N06 H4 118.823 3.00 +1WM C09 C07 O08 120.984 1.50 +1WM C09 C07 N06 116.715 1.52 +1WM O08 C07 N06 122.301 1.57 +1WM C25 C09 C10 119.016 1.50 +1WM C25 C09 C07 120.492 3.00 +1WM C10 C09 C07 120.492 3.00 +1WM C11 C10 C09 120.512 1.50 +1WM C11 C10 H5 119.651 1.50 +1WM C09 C10 H5 119.837 1.50 +1WM C12 C11 C10 120.682 1.50 +1WM C12 C11 H6 119.703 1.50 +1WM C10 C11 H6 119.614 1.50 +1WM C13 C12 C24 120.702 1.50 +1WM C13 C12 C11 120.702 1.50 +1WM C24 C12 C11 118.596 1.50 +1WM C14 C13 C12 180.000 3.00 +1WM C15 C14 C13 180.000 3.00 +1WM C16 C15 C14 180.000 3.00 +1WM C17 C16 C15 180.000 3.00 +1WM C23 C17 C18 118.485 1.50 +1WM C23 C17 C16 120.757 1.50 +1WM C18 C17 C16 120.757 1.50 +1WM C19 C18 C17 121.050 1.50 +1WM C19 C18 H7 119.309 1.50 +1WM C17 C18 H7 119.642 1.50 +1WM C20 C19 C18 120.510 1.50 +1WM C20 C19 H8 119.478 1.50 +1WM C18 C19 H8 120.012 1.50 +1WM N21 C20 C22 120.803 1.50 +1WM N21 C20 C19 120.803 1.50 +1WM C22 C20 C19 118.395 1.50 +1WM C20 N21 H9 119.681 3.00 +1WM C20 N21 H10 119.681 3.00 +1WM H9 N21 H10 120.637 3.00 +1WM C20 C22 C23 120.510 1.50 +1WM C20 C22 H11 119.478 1.50 +1WM C23 C22 H11 120.012 1.50 +1WM C22 C23 C17 121.050 1.50 +1WM C22 C23 H12 119.309 1.50 +1WM C17 C23 H12 119.642 1.50 +1WM C12 C24 C25 120.682 1.50 +1WM C12 C24 H13 119.703 1.50 +1WM C25 C24 H13 119.614 1.50 +1WM C24 C25 C09 120.512 1.50 +1WM C24 C25 H14 119.651 1.50 +1WM C09 C25 H14 119.837 1.50 +1WM C05 C26 O27 107.646 3.00 +1WM C05 C26 C29 112.327 2.04 +1WM C05 C26 H15 108.474 1.50 +1WM O27 C26 C29 112.290 1.89 +1WM O27 C26 H15 108.699 1.50 +1WM C29 C26 H15 108.522 1.50 +1WM C26 O27 H16 108.576 3.00 +1WM C26 C29 C35 120.712 1.51 +1WM C26 C29 C30 120.712 1.51 +1WM C35 C29 C30 118.577 1.50 +1WM C29 C30 C31 121.168 1.50 +1WM C29 C30 H17 119.562 1.50 +1WM C31 C30 H17 119.269 1.50 +1WM C30 C31 C32 119.761 1.50 +1WM C30 C31 H18 120.193 1.50 +1WM C32 C31 H18 120.046 1.50 +1WM C34 C32 C31 119.564 1.50 +1WM C34 C32 O33 120.218 3.00 +1WM C31 C32 O33 120.218 3.00 +1WM C32 O33 H19 109.970 3.00 +1WM C35 C34 C32 119.761 1.50 +1WM C35 C34 H20 120.193 1.50 +1WM C32 C34 H20 120.046 1.50 +1WM C29 C35 C34 121.168 1.50 +1WM C29 C35 H21 119.562 1.50 +1WM C34 C35 H21 119.269 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -248,39 +310,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1WM const_14 C10 C11 C12 C13 180.000 10.0 2 -1WM other_tor_6 C14 C13 C12 C24 90.000 10.0 1 -1WM const_11 C13 C12 C24 C25 180.000 10.0 2 -1WM other_tor_5 C12 C13 C14 C15 180.000 10.0 1 -1WM other_tor_4 C13 C14 C15 C16 180.000 10.0 1 -1WM other_tor_3 C14 C15 C16 C17 180.000 10.0 1 -1WM other_tor_1 C15 C16 C17 C23 90.000 10.0 1 -1WM const_63 C16 C17 C18 C19 180.000 10.0 2 -1WM const_23 C16 C17 C23 C22 180.000 10.0 2 -1WM const_37 C17 C18 C19 C20 0.000 10.0 2 -1WM const_34 C18 C19 C20 N21 180.000 10.0 2 -1WM sp2_sp2_1 C22 C20 N21 H9 180.000 5.0 2 -1WM const_31 N21 C20 C22 C23 180.000 10.0 2 -1WM sp2_sp2_15 O04 C03 N02 O01 0.000 5.0 2 -1WM const_25 C20 C22 C23 C17 0.000 10.0 2 -1WM const_sp2_sp2_5 C12 C24 C25 C09 0.000 5.0 2 -1WM sp3_sp3_10 C05 C26 O27 H16 180.000 10.0 3 -1WM sp2_sp3_15 C35 C29 C26 C05 150.000 10.0 6 -1WM const_71 C26 C29 C30 C31 180.000 10.0 2 -1WM const_43 C26 C29 C35 C34 180.000 10.0 2 -1WM const_57 C29 C30 C31 C32 0.000 10.0 2 -1WM const_54 C30 C31 C32 O33 180.000 10.0 2 -1WM sp2_sp3_9 N02 C03 C05 N06 0.000 10.0 6 -1WM sp2_sp2_17 C34 C32 O33 H19 180.000 5.0 2 -1WM const_51 O33 C32 C34 C35 180.000 10.0 2 -1WM const_45 C32 C34 C35 C29 0.000 10.0 2 -1WM sp3_sp3_1 N06 C05 C26 O27 180.000 10.0 3 -1WM sp2_sp3_3 C07 N06 C05 C03 0.000 10.0 6 -1WM sp2_sp2_11 O08 C07 N06 C05 0.000 5.0 2 -1WM sp2_sp2_7 O08 C07 C09 C25 0.000 5.0 2 -1WM const_sp2_sp2_3 C07 C09 C25 C24 180.000 5.0 2 -1WM const_67 C07 C09 C10 C11 180.000 10.0 2 -1WM const_17 C09 C10 C11 C12 0.000 10.0 2 +1WM const_0 C10 C11 C12 C13 180.000 0.0 1 +1WM const_1 C13 C12 C24 C25 180.000 0.0 1 +1WM const_2 C16 C17 C18 C19 180.000 0.0 1 +1WM const_3 C16 C17 C23 C22 180.000 0.0 1 +1WM const_4 C17 C18 C19 C20 0.000 0.0 1 +1WM const_5 C18 C19 C20 N21 180.000 0.0 1 +1WM sp2_sp2_1 C22 C20 N21 H9 180.000 5.0 2 +1WM const_6 N21 C20 C22 C23 180.000 0.0 1 +1WM sp2_sp2_2 O04 C03 N02 O01 0.000 5.0 2 +1WM const_7 C20 C22 C23 C17 0.000 0.0 1 +1WM const_8 C12 C24 C25 C09 0.000 0.0 1 +1WM sp3_sp3_1 C05 C26 O27 H16 180.000 10.0 3 +1WM sp2_sp3_1 C35 C29 C26 C05 150.000 20.0 6 +1WM const_9 C26 C29 C30 C31 180.000 0.0 1 +1WM const_10 C26 C29 C35 C34 180.000 0.0 1 +1WM const_11 C29 C30 C31 C32 0.000 0.0 1 +1WM const_12 C30 C31 C32 O33 180.000 0.0 1 +1WM sp2_sp3_2 N02 C03 C05 N06 0.000 20.0 6 +1WM sp2_sp2_3 C34 C32 O33 H19 180.000 5.0 2 +1WM const_13 O33 C32 C34 C35 180.000 0.0 1 +1WM const_14 C32 C34 C35 C29 0.000 0.0 1 +1WM sp3_sp3_2 N06 C05 C26 O27 180.000 10.0 3 +1WM sp2_sp3_3 C07 N06 C05 C03 0.000 20.0 6 +1WM sp2_sp2_4 O08 C07 N06 C05 0.000 5.0 2 +1WM sp2_sp2_5 O08 C07 C09 C25 0.000 5.0 2 +1WM const_15 C07 C09 C25 C24 180.000 0.0 1 +1WM const_16 C07 C09 C10 C11 180.000 0.0 1 +1WM const_17 C09 C10 C11 C12 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -289,88 +347,115 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1WM chir_1 C05 N06 C03 C26 positive -1WM chir_2 C26 O27 C05 C29 positive +1WM chir_1 C05 N06 C03 C26 positive +1WM chir_2 C26 O27 C05 C29 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1WM plan-1 C07 0.020 -1WM plan-1 C09 0.020 -1WM plan-1 C10 0.020 -1WM plan-1 C11 0.020 -1WM plan-1 C12 0.020 -1WM plan-1 C13 0.020 -1WM plan-1 C24 0.020 -1WM plan-1 C25 0.020 -1WM plan-1 H13 0.020 -1WM plan-1 H14 0.020 -1WM plan-1 H5 0.020 -1WM plan-1 H6 0.020 -1WM plan-2 C16 0.020 -1WM plan-2 C17 0.020 -1WM plan-2 C18 0.020 -1WM plan-2 C19 0.020 -1WM plan-2 C20 0.020 -1WM plan-2 C22 0.020 -1WM plan-2 C23 0.020 -1WM plan-2 H11 0.020 -1WM plan-2 H12 0.020 -1WM plan-2 H7 0.020 -1WM plan-2 H8 0.020 -1WM plan-2 N21 0.020 -1WM plan-3 C26 0.020 -1WM plan-3 C29 0.020 -1WM plan-3 C30 0.020 -1WM plan-3 C31 0.020 -1WM plan-3 C32 0.020 -1WM plan-3 C34 0.020 -1WM plan-3 C35 0.020 -1WM plan-3 H17 0.020 -1WM plan-3 H18 0.020 -1WM plan-3 H20 0.020 -1WM plan-3 H21 0.020 -1WM plan-3 O33 0.020 -1WM plan-4 C03 0.020 -1WM plan-4 H2 0.020 -1WM plan-4 N02 0.020 -1WM plan-4 O01 0.020 -1WM plan-5 C03 0.020 -1WM plan-5 C05 0.020 -1WM plan-5 N02 0.020 -1WM plan-5 O04 0.020 -1WM plan-6 C05 0.020 -1WM plan-6 C07 0.020 -1WM plan-6 H4 0.020 -1WM plan-6 N06 0.020 -1WM plan-7 C07 0.020 -1WM plan-7 C09 0.020 -1WM plan-7 N06 0.020 -1WM plan-7 O08 0.020 -1WM plan-8 C20 0.020 -1WM plan-8 H10 0.020 -1WM plan-8 H9 0.020 -1WM plan-8 N21 0.020 +1WM plan-1 C07 0.020 +1WM plan-1 C09 0.020 +1WM plan-1 C10 0.020 +1WM plan-1 C11 0.020 +1WM plan-1 C12 0.020 +1WM plan-1 C13 0.020 +1WM plan-1 C24 0.020 +1WM plan-1 C25 0.020 +1WM plan-1 H13 0.020 +1WM plan-1 H14 0.020 +1WM plan-1 H5 0.020 +1WM plan-1 H6 0.020 +1WM plan-2 C16 0.020 +1WM plan-2 C17 0.020 +1WM plan-2 C18 0.020 +1WM plan-2 C19 0.020 +1WM plan-2 C20 0.020 +1WM plan-2 C22 0.020 +1WM plan-2 C23 0.020 +1WM plan-2 H11 0.020 +1WM plan-2 H12 0.020 +1WM plan-2 H7 0.020 +1WM plan-2 H8 0.020 +1WM plan-2 N21 0.020 +1WM plan-3 C26 0.020 +1WM plan-3 C29 0.020 +1WM plan-3 C30 0.020 +1WM plan-3 C31 0.020 +1WM plan-3 C32 0.020 +1WM plan-3 C34 0.020 +1WM plan-3 C35 0.020 +1WM plan-3 H17 0.020 +1WM plan-3 H18 0.020 +1WM plan-3 H20 0.020 +1WM plan-3 H21 0.020 +1WM plan-3 O33 0.020 +1WM plan-4 C03 0.020 +1WM plan-4 H2 0.020 +1WM plan-4 N02 0.020 +1WM plan-4 O01 0.020 +1WM plan-5 C03 0.020 +1WM plan-5 C05 0.020 +1WM plan-5 N02 0.020 +1WM plan-5 O04 0.020 +1WM plan-6 C05 0.020 +1WM plan-6 C07 0.020 +1WM plan-6 H4 0.020 +1WM plan-6 N06 0.020 +1WM plan-7 C07 0.020 +1WM plan-7 C09 0.020 +1WM plan-7 N06 0.020 +1WM plan-7 O08 0.020 +1WM plan-8 C20 0.020 +1WM plan-8 H10 0.020 +1WM plan-8 H9 0.020 +1WM plan-8 N21 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1WM ring-1 C09 YES +1WM ring-1 C10 YES +1WM ring-1 C11 YES +1WM ring-1 C12 YES +1WM ring-1 C24 YES +1WM ring-1 C25 YES +1WM ring-2 C17 YES +1WM ring-2 C18 YES +1WM ring-2 C19 YES +1WM ring-2 C20 YES +1WM ring-2 C22 YES +1WM ring-2 C23 YES +1WM ring-3 C29 YES +1WM ring-3 C30 YES +1WM ring-3 C31 YES +1WM ring-3 C32 YES +1WM ring-3 C34 YES +1WM ring-3 C35 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1WM SMILES ACDLabs 12.01 O=C(NO)C(NC(=O)c2ccc(C#CC#Cc1ccc(N)cc1)cc2)C(O)c3ccc(O)cc3 -1WM InChI InChI 1.03 InChI=1S/C26H21N3O5/c27-21-13-7-18(8-14-21)4-2-1-3-17-5-9-20(10-6-17)25(32)28-23(26(33)29-34)24(31)19-11-15-22(30)16-12-19/h5-16,23-24,30-31,34H,27H2,(H,28,32)(H,29,33)/t23-,24-/m0/s1 -1WM InChIKey InChI 1.03 WYPQPFTULGRIPE-ZEQRLZLVSA-N -1WM SMILES_CANONICAL CACTVS 3.385 Nc1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)N[C@@H]([C@@H](O)c3ccc(O)cc3)C(=O)NO -1WM SMILES CACTVS 3.385 Nc1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)N[CH]([CH](O)c3ccc(O)cc3)C(=O)NO -1WM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(ccc1C#CC#Cc2ccc(cc2)N)C(=O)N[C@@H]([C@H](c3ccc(cc3)O)O)C(=O)NO -1WM SMILES "OpenEye OEToolkits" 1.7.6 c1cc(ccc1C#CC#Cc2ccc(cc2)N)C(=O)NC(C(c3ccc(cc3)O)O)C(=O)NO +1WM SMILES ACDLabs 12.01 "O=C(NO)C(NC(=O)c2ccc(C#CC#Cc1ccc(N)cc1)cc2)C(O)c3ccc(O)cc3" +1WM InChI InChI 1.03 "InChI=1S/C26H21N3O5/c27-21-13-7-18(8-14-21)4-2-1-3-17-5-9-20(10-6-17)25(32)28-23(26(33)29-34)24(31)19-11-15-22(30)16-12-19/h5-16,23-24,30-31,34H,27H2,(H,28,32)(H,29,33)/t23-,24-/m0/s1" +1WM InChIKey InChI 1.03 WYPQPFTULGRIPE-ZEQRLZLVSA-N +1WM SMILES_CANONICAL CACTVS 3.385 "Nc1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)N[C@@H]([C@@H](O)c3ccc(O)cc3)C(=O)NO" +1WM SMILES CACTVS 3.385 "Nc1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)N[CH]([CH](O)c3ccc(O)cc3)C(=O)NO" +1WM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C#CC#Cc2ccc(cc2)N)C(=O)N[C@@H]([C@H](c3ccc(cc3)O)O)C(=O)NO" +1WM SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C#CC#Cc2ccc(cc2)N)C(=O)NC(C(c3ccc(cc3)O)O)C(=O)NO" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1WM acedrg 243 "dictionary generator" -1WM acedrg_database 11 "data source" -1WM rdkit 2017.03.2 "Chemoinformatics tool" -1WM refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1WM acedrg 326 "dictionary generator" +1WM acedrg_database 12 "data source" +1WM rdkit 2023.03.3 "Chemoinformatics tool" +1WM servalcat 0.4.120 'optimization tool' diff --git a/1/1WN.cif b/1/1WN.cif index 8de9f04a6..b0a394d6e 100644 --- a/1/1WN.cif +++ b/1/1WN.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,147 +7,212 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1WN 1WN (betaS)-Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N,beta-dihydroxy-beta-methyl-L-tyrosinamide NON-POLYMER 58 35 . -# +1WN 1WN "(betaS)-Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N,beta-dihydroxy-beta-methyl-L-tyrosinamide" NON-POLYMER 58 35 . + data_comp_1WN -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1WN O01 O OH1 0 21.869 -7.941 -7.359 -1WN N02 N NH1 0 23.035 -8.490 -7.879 -1WN C03 C C 0 23.148 -9.798 -8.024 -1WN O04 O O 0 22.260 -10.598 -7.732 -1WN C05 C CH1 0 24.488 -10.291 -8.603 -1WN N06 N NH1 0 24.854 -11.537 -7.950 -1WN C07 C C 0 25.347 -11.592 -6.703 -1WN O08 O O 0 25.524 -10.593 -6.004 -1WN C09 C CR6 0 25.687 -12.955 -6.166 -1WN C10 C CR16 0 24.708 -13.932 -6.039 -1WN C11 C CR16 0 25.025 -15.189 -5.542 -1WN C12 C CR6 0 26.335 -15.494 -5.157 -1WN C13 C CSP 0 26.667 -16.793 -4.641 -1WN C14 C CSP 0 26.938 -17.855 -4.142 -1WN C15 C CSP 0 27.107 -19.071 -3.523 -1WN C16 C CSP 0 27.319 -20.096 -2.931 -1WN C17 C CR6 0 27.573 -21.357 -2.290 -1WN C18 C CR16 0 26.986 -22.534 -2.762 -1WN C19 C CR16 0 27.226 -23.747 -2.149 -1WN C20 C CR6 0 28.069 -23.827 -1.034 -1WN N21 N NH2 0 28.311 -25.033 -0.421 -1WN C22 C CR16 0 28.659 -22.650 -0.558 -1WN C23 C CR16 0 28.413 -21.441 -1.177 -1WN C24 C CR16 0 27.313 -14.502 -5.287 -1WN C25 C CR16 0 26.989 -13.251 -5.784 -1WN C26 C CT 0 24.456 -10.395 -10.157 -1WN O27 O OH1 0 24.123 -9.118 -10.705 -1WN C28 C CH3 0 23.329 -11.301 -10.663 -1WN C29 C CR6 0 25.829 -10.842 -10.690 -1WN C30 C CR16 0 26.147 -12.197 -10.837 -1WN C31 C CR16 0 27.389 -12.600 -11.311 -1WN C32 C CR6 0 28.347 -11.657 -11.643 -1WN O33 O OH1 0 29.576 -12.055 -12.111 -1WN C34 C CR16 0 28.059 -10.310 -11.498 -1WN C35 C CR16 0 26.817 -9.909 -11.023 -1WN H1 H H 0 21.971 -7.853 -6.503 -1WN H2 H H 0 23.671 -7.931 -8.099 -1WN H3 H H 0 25.176 -9.624 -8.362 -1WN H4 H H 0 24.740 -12.285 -8.384 -1WN H5 H H 0 23.822 -13.743 -6.294 -1WN H6 H H 0 24.351 -15.841 -5.463 -1WN H7 H H 0 26.416 -22.501 -3.510 -1WN H8 H H 0 26.822 -24.530 -2.481 -1WN H9 H H 0 28.541 -25.054 0.426 -1WN H10 H H 0 28.236 -25.778 -0.878 -1WN H11 H H 0 29.228 -22.688 0.191 -1WN H12 H H 0 28.819 -20.661 -0.841 -1WN H13 H H 0 28.200 -14.686 -5.034 -1WN H14 H H 0 27.660 -12.595 -5.865 -1WN H15 H H 0 24.468 -8.476 -10.271 -1WN H16 H H 0 23.302 -12.119 -10.140 -1WN H17 H H 0 23.483 -11.523 -11.598 -1WN H18 H H 0 22.474 -10.842 -10.583 -1WN H19 H H 0 25.512 -12.856 -10.616 -1WN H20 H H 0 27.581 -13.518 -11.408 -1WN H21 H H 0 30.279 -11.595 -11.922 -1WN H22 H H 0 28.708 -9.665 -11.723 -1WN H23 H H 0 26.644 -8.988 -10.933 +1WN O01 O01 O OH1 0 22.106 -7.744 -7.283 +1WN N02 N02 N NH1 0 23.197 -8.355 -7.893 +1WN C03 C03 C C 0 23.258 -9.675 -7.958 +1WN O04 O04 O O 0 22.388 -10.418 -7.483 +1WN C05 C05 C CH1 0 24.493 -10.267 -8.660 +1WN N06 N06 N NH1 0 24.888 -11.510 -7.998 +1WN C07 C07 C C 0 25.612 -11.616 -6.857 +1WN O08 O08 O O 0 26.054 -10.611 -6.287 +1WN C09 C09 C CR6 0 25.840 -12.993 -6.260 +1WN C10 C10 C CR16 0 25.267 -14.169 -6.737 +1WN C11 C11 C CR16 0 25.523 -15.385 -6.141 +1WN C12 C12 C CR6 0 26.372 -15.477 -5.047 +1WN C13 C13 C CSP 0 26.637 -16.745 -4.430 +1WN C14 C14 C CSP 0 26.845 -17.814 -3.922 +1WN C15 C15 C CSP 0 27.078 -19.039 -3.345 +1WN C16 C16 C CSP 0 27.288 -20.108 -2.840 +1WN C17 C17 C CR6 0 27.557 -21.381 -2.232 +1WN C18 C18 C CR16 0 26.937 -22.539 -2.694 +1WN C19 C19 C CR16 0 27.194 -23.761 -2.114 +1WN C20 C20 C CR6 0 28.089 -23.868 -1.040 +1WN N21 N21 N NH2 0 28.352 -25.095 -0.451 +1WN C22 C22 C CR16 0 28.712 -22.699 -0.577 +1WN C23 C23 C CR16 0 28.446 -21.483 -1.166 +1WN C24 C24 C CR16 0 26.954 -14.310 -4.566 +1WN C25 C25 C CR16 0 26.694 -13.092 -5.164 +1WN C26 C26 C CT 0 24.385 -10.349 -10.227 +1WN O27 O27 O OH1 0 24.095 -9.053 -10.784 +1WN C28 C28 C CH3 0 23.174 -11.184 -10.680 +1WN C29 C29 C CR6 0 25.749 -10.830 -10.821 +1WN C30 C30 C CR16 0 26.077 -12.177 -11.030 +1WN C31 C31 C CR16 0 27.305 -12.554 -11.547 +1WN C32 C32 C CR6 0 28.252 -11.599 -11.863 +1WN O33 O33 O OH1 0 29.451 -12.025 -12.372 +1WN C34 C34 C CR16 0 27.961 -10.262 -11.658 +1WN C35 C35 C CR16 0 26.733 -9.886 -11.140 +1WN H1 H1 H H 0 21.434 -7.754 -7.837 +1WN H2 H2 H H 0 23.807 -7.809 -8.220 +1WN H3 H3 H H 0 25.234 -9.620 -8.541 +1WN H4 H4 H H 0 24.634 -12.231 -8.403 +1WN H5 H5 H H 0 24.684 -14.143 -7.472 +1WN H6 H6 H H 0 25.117 -16.164 -6.483 +1WN H7 H7 H H 0 26.331 -22.489 -3.417 +1WN H8 H8 H H 0 26.766 -24.535 -2.439 +1WN H9 H9 H H 0 28.917 -25.152 0.224 +1WN H10 H10 H H 0 27.956 -25.825 -0.748 +1WN H11 H11 H H 0 29.316 -22.751 0.144 +1WN H12 H12 H H 0 28.876 -20.708 -0.840 +1WN H13 H13 H H 0 27.534 -14.349 -3.824 +1WN H14 H14 H H 0 27.102 -12.319 -4.817 +1WN H15 H15 H H 0 23.366 -8.686 -10.564 +1WN H16 H16 H H 0 23.218 -12.073 -10.288 +1WN H17 H17 H H 0 23.183 -11.262 -11.649 +1WN H18 H18 H H 0 22.348 -10.753 -10.404 +1WN H19 H19 H H 0 25.451 -12.851 -10.820 +1WN H20 H20 H H 0 27.497 -13.466 -11.685 +1WN H21 H21 H H 0 29.996 -11.384 -12.548 +1WN H22 H22 H H 0 28.601 -9.605 -11.871 +1WN H23 H23 H H 0 26.561 -8.969 -11.008 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1WN O01 O(NCH)(H) +1WN N02 N(CCO)(OH)(H) +1WN C03 C(CCHN)(NHO)(O) +1WN O04 O(CCN) +1WN C05 C(CC[6a]CO)(CNO)(NCH)(H) +1WN N06 N(CC[6a]O)(CCCH)(H) +1WN C07 C(C[6a]C[6a]2)(NCH)(O) +1WN O08 O(CC[6a]N) +1WN C09 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +1WN C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +1WN C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +1WN C12 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +1WN C13 C(C[6a]C[6a]2)(CC) +1WN C14 C(CC[6a])(CC) +1WN C15 C(CC[6a])(CC) +1WN C16 C(C[6a]C[6a]2)(CC) +1WN C17 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +1WN C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +1WN C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +1WN C20 C[6a](C[6a]C[6a]H)2(NHH){1|C<3>,2|H<1>} +1WN N21 N(C[6a]C[6a]2)(H)2 +1WN C22 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +1WN C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +1WN C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +1WN C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +1WN C26 C(C[6a]C[6a]2)(CCHN)(CH3)(OH) +1WN O27 O(CC[6a]CC)(H) +1WN C28 C(CC[6a]CO)(H)3 +1WN C29 C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>} +1WN C30 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +1WN C31 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +1WN C32 C[6a](C[6a]C[6a]H)2(OH){1|C<3>,2|H<1>} +1WN O33 O(C[6a]C[6a]2)(H) +1WN C34 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +1WN C35 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +1WN H1 H(ON) +1WN H2 H(NCO) +1WN H3 H(CCCN) +1WN H4 H(NCC) +1WN H5 H(C[6a]C[6a]2) +1WN H6 H(C[6a]C[6a]2) +1WN H7 H(C[6a]C[6a]2) +1WN H8 H(C[6a]C[6a]2) +1WN H9 H(NC[6a]H) +1WN H10 H(NC[6a]H) +1WN H11 H(C[6a]C[6a]2) +1WN H12 H(C[6a]C[6a]2) +1WN H13 H(C[6a]C[6a]2) +1WN H14 H(C[6a]C[6a]2) +1WN H15 H(OC) +1WN H16 H(CCHH) +1WN H17 H(CCHH) +1WN H18 H(CCHH) +1WN H19 H(C[6a]C[6a]2) +1WN H20 H(C[6a]C[6a]2) +1WN H21 H(OC[6a]) +1WN H22 H(C[6a]C[6a]2) +1WN H23 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1WN C32 O33 SINGLE n 1.374 0.0155 1.374 0.0155 -1WN C31 C32 SINGLE y 1.383 0.0100 1.383 0.0100 -1WN C32 C34 DOUBLE y 1.383 0.0100 1.383 0.0100 -1WN C30 C31 DOUBLE y 1.385 0.0100 1.385 0.0100 -1WN C34 C35 SINGLE y 1.385 0.0100 1.385 0.0100 -1WN C29 C30 SINGLE y 1.391 0.0100 1.391 0.0100 -1WN C29 C35 DOUBLE y 1.391 0.0100 1.391 0.0100 -1WN C26 O27 SINGLE n 1.424 0.0121 1.424 0.0121 -1WN C26 C29 SINGLE n 1.530 0.0100 1.530 0.0100 -1WN C26 C28 SINGLE n 1.527 0.0100 1.527 0.0100 -1WN C05 C26 SINGLE n 1.538 0.0162 1.538 0.0162 -1WN C03 C05 SINGLE n 1.529 0.0149 1.529 0.0149 -1WN C05 N06 SINGLE n 1.446 0.0100 1.446 0.0100 -1WN C03 O04 DOUBLE n 1.229 0.0102 1.229 0.0102 -1WN N02 C03 SINGLE n 1.318 0.0100 1.318 0.0100 -1WN N06 C07 SINGLE n 1.337 0.0101 1.337 0.0101 -1WN O01 N02 SINGLE n 1.389 0.0110 1.389 0.0110 -1WN C07 O08 DOUBLE n 1.230 0.0114 1.230 0.0114 -1WN C07 C09 SINGLE n 1.502 0.0100 1.502 0.0100 -1WN C09 C10 DOUBLE y 1.385 0.0100 1.385 0.0100 -1WN C10 C11 SINGLE y 1.383 0.0120 1.383 0.0120 -1WN C09 C25 SINGLE y 1.385 0.0100 1.385 0.0100 -1WN C11 C12 DOUBLE y 1.396 0.0100 1.396 0.0100 -1WN C24 C25 DOUBLE y 1.381 0.0100 1.381 0.0100 -1WN C12 C24 SINGLE y 1.396 0.0100 1.396 0.0100 -1WN C12 C13 SINGLE n 1.437 0.0100 1.437 0.0100 -1WN C13 C14 TRIPLE n 1.202 0.0100 1.202 0.0100 -1WN C14 C15 SINGLE n 1.372 0.0100 1.372 0.0100 -1WN C18 C19 DOUBLE y 1.377 0.0100 1.377 0.0100 -1WN C17 C18 SINGLE y 1.394 0.0100 1.394 0.0100 -1WN C15 C16 TRIPLE n 1.202 0.0100 1.202 0.0100 -1WN C19 C20 SINGLE y 1.396 0.0104 1.396 0.0104 -1WN C16 C17 SINGLE n 1.437 0.0100 1.437 0.0100 -1WN C17 C23 DOUBLE y 1.394 0.0100 1.394 0.0100 -1WN C20 N21 SINGLE n 1.375 0.0178 1.375 0.0178 -1WN C20 C22 DOUBLE y 1.396 0.0104 1.396 0.0104 -1WN C22 C23 SINGLE y 1.377 0.0100 1.377 0.0100 -1WN O01 H1 SINGLE n 0.970 0.0120 0.867 0.0200 -1WN N02 H2 SINGLE n 1.016 0.0100 0.875 0.0200 -1WN C05 H3 SINGLE n 1.089 0.0100 0.987 0.0159 -1WN N06 H4 SINGLE n 1.016 0.0100 0.872 0.0200 -1WN C10 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -1WN C11 H6 SINGLE n 1.082 0.0130 0.941 0.0168 -1WN C18 H7 SINGLE n 1.082 0.0130 0.941 0.0168 -1WN C19 H8 SINGLE n 1.082 0.0130 0.941 0.0138 -1WN N21 H9 SINGLE n 1.016 0.0100 0.877 0.0200 -1WN N21 H10 SINGLE n 1.016 0.0100 0.877 0.0200 -1WN C22 H11 SINGLE n 1.082 0.0130 0.941 0.0138 -1WN C23 H12 SINGLE n 1.082 0.0130 0.941 0.0168 -1WN C24 H13 SINGLE n 1.082 0.0130 0.941 0.0168 -1WN C25 H14 SINGLE n 1.082 0.0130 0.941 0.0168 -1WN O27 H15 SINGLE n 0.970 0.0120 0.848 0.0200 -1WN C28 H16 SINGLE n 1.089 0.0100 0.973 0.0141 -1WN C28 H17 SINGLE n 1.089 0.0100 0.973 0.0141 -1WN C28 H18 SINGLE n 1.089 0.0100 0.973 0.0141 -1WN C30 H19 SINGLE n 1.082 0.0130 0.943 0.0173 -1WN C31 H20 SINGLE n 1.082 0.0130 0.943 0.0169 -1WN O33 H21 SINGLE n 0.966 0.0059 0.861 0.0200 -1WN C34 H22 SINGLE n 1.082 0.0130 0.943 0.0169 -1WN C35 H23 SINGLE n 1.082 0.0130 0.943 0.0173 +1WN C32 O33 SINGLE n 1.365 0.0137 1.365 0.0137 +1WN C31 C32 SINGLE y 1.383 0.0100 1.383 0.0100 +1WN C32 C34 DOUBLE y 1.383 0.0100 1.383 0.0100 +1WN C30 C31 DOUBLE y 1.385 0.0100 1.385 0.0100 +1WN C34 C35 SINGLE y 1.385 0.0100 1.385 0.0100 +1WN C29 C30 SINGLE y 1.392 0.0122 1.392 0.0122 +1WN C29 C35 DOUBLE y 1.392 0.0122 1.392 0.0122 +1WN C26 O27 SINGLE n 1.427 0.0152 1.427 0.0152 +1WN C26 C29 SINGLE n 1.538 0.0140 1.538 0.0140 +1WN C26 C28 SINGLE n 1.526 0.0103 1.526 0.0103 +1WN C05 C26 SINGLE n 1.559 0.0100 1.559 0.0100 +1WN C03 C05 SINGLE n 1.528 0.0111 1.528 0.0111 +1WN C05 N06 SINGLE n 1.452 0.0112 1.452 0.0112 +1WN C03 O04 DOUBLE n 1.235 0.0159 1.235 0.0159 +1WN N02 C03 SINGLE n 1.318 0.0100 1.318 0.0100 +1WN N06 C07 SINGLE n 1.336 0.0139 1.336 0.0139 +1WN O01 N02 SINGLE n 1.389 0.0140 1.389 0.0140 +1WN C07 O08 DOUBLE n 1.230 0.0143 1.230 0.0143 +1WN C07 C09 SINGLE n 1.501 0.0108 1.501 0.0108 +1WN C09 C10 DOUBLE y 1.386 0.0100 1.386 0.0100 +1WN C10 C11 SINGLE y 1.378 0.0100 1.378 0.0100 +1WN C09 C25 SINGLE y 1.386 0.0100 1.386 0.0100 +1WN C11 C12 DOUBLE y 1.393 0.0121 1.393 0.0121 +1WN C24 C25 DOUBLE y 1.381 0.0100 1.381 0.0100 +1WN C12 C24 SINGLE y 1.393 0.0121 1.393 0.0121 +1WN C12 C13 SINGLE n 1.436 0.0100 1.436 0.0100 +1WN C13 C14 TRIPLE n 1.202 0.0177 1.202 0.0177 +1WN C14 C15 SINGLE n 1.375 0.0107 1.375 0.0107 +1WN C18 C19 DOUBLE y 1.377 0.0100 1.377 0.0100 +1WN C17 C18 SINGLE y 1.393 0.0121 1.393 0.0121 +1WN C15 C16 TRIPLE n 1.202 0.0177 1.202 0.0177 +1WN C19 C20 SINGLE y 1.402 0.0100 1.402 0.0100 +1WN C16 C17 SINGLE n 1.436 0.0100 1.436 0.0100 +1WN C17 C23 DOUBLE y 1.393 0.0121 1.393 0.0121 +1WN C20 N21 SINGLE n 1.376 0.0200 1.376 0.0200 +1WN C20 C22 DOUBLE y 1.402 0.0100 1.402 0.0100 +1WN C22 C23 SINGLE y 1.377 0.0100 1.377 0.0100 +1WN O01 H1 SINGLE n 0.972 0.0180 0.871 0.0200 +1WN N02 H2 SINGLE n 1.013 0.0120 0.878 0.0200 +1WN C05 H3 SINGLE n 1.092 0.0100 0.991 0.0200 +1WN N06 H4 SINGLE n 1.013 0.0120 0.876 0.0200 +1WN C10 H5 SINGLE n 1.085 0.0150 0.942 0.0169 +1WN C11 H6 SINGLE n 1.085 0.0150 0.943 0.0163 +1WN C18 H7 SINGLE n 1.085 0.0150 0.944 0.0152 +1WN C19 H8 SINGLE n 1.085 0.0150 0.942 0.0140 +1WN N21 H9 SINGLE n 1.013 0.0120 0.880 0.0200 +1WN N21 H10 SINGLE n 1.013 0.0120 0.880 0.0200 +1WN C22 H11 SINGLE n 1.085 0.0150 0.942 0.0140 +1WN C23 H12 SINGLE n 1.085 0.0150 0.944 0.0152 +1WN C24 H13 SINGLE n 1.085 0.0150 0.943 0.0163 +1WN C25 H14 SINGLE n 1.085 0.0150 0.942 0.0169 +1WN O27 H15 SINGLE n 0.972 0.0180 0.840 0.0200 +1WN C28 H16 SINGLE n 1.092 0.0100 0.972 0.0176 +1WN C28 H17 SINGLE n 1.092 0.0100 0.972 0.0176 +1WN C28 H18 SINGLE n 1.092 0.0100 0.972 0.0176 +1WN C30 H19 SINGLE n 1.085 0.0150 0.944 0.0143 +1WN C31 H20 SINGLE n 1.085 0.0150 0.942 0.0174 +1WN O33 H21 SINGLE n 0.966 0.0059 0.858 0.0200 +1WN C34 H22 SINGLE n 1.085 0.0150 0.942 0.0174 +1WN C35 H23 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -156,100 +220,101 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1WN N02 O01 H1 108.051 2.18 -1WN C03 N02 O01 120.051 1.50 -1WN C03 N02 H2 122.120 2.48 -1WN O01 N02 H2 117.829 2.59 -1WN C05 C03 O04 120.878 1.50 -1WN C05 C03 N02 115.173 1.50 -1WN O04 C03 N02 123.949 1.50 -1WN C26 C05 C03 111.511 2.91 -1WN C26 C05 N06 111.308 2.28 -1WN C26 C05 H3 109.155 1.50 -1WN C03 C05 N06 110.342 2.62 -1WN C03 C05 H3 108.061 1.50 -1WN N06 C05 H3 108.209 1.50 -1WN C05 N06 C07 121.852 1.50 -1WN C05 N06 H4 118.788 1.91 -1WN C07 N06 H4 119.360 1.94 -1WN N06 C07 O08 122.394 1.50 -1WN N06 C07 C09 116.740 1.50 -1WN O08 C07 C09 120.865 1.50 -1WN C07 C09 C10 120.519 2.80 -1WN C07 C09 C25 120.519 2.80 -1WN C10 C09 C25 118.961 1.50 -1WN C09 C10 C11 120.531 1.50 -1WN C09 C10 H5 119.831 1.50 -1WN C11 C10 H5 119.637 1.50 -1WN C10 C11 C12 120.739 1.50 -1WN C10 C11 H6 119.576 1.50 -1WN C12 C11 H6 119.678 1.50 -1WN C11 C12 C24 118.511 1.50 -1WN C11 C12 C13 120.744 1.50 -1WN C24 C12 C13 120.744 1.50 -1WN C12 C13 C14 176.997 1.60 -1WN C13 C14 C15 178.912 1.50 -1WN C14 C15 C16 178.912 1.50 -1WN C15 C16 C17 176.997 1.60 -1WN C18 C17 C16 120.813 1.50 -1WN C18 C17 C23 118.374 1.50 -1WN C16 C17 C23 120.813 1.50 -1WN C19 C18 C17 121.218 1.50 -1WN C19 C18 H7 119.221 1.50 -1WN C17 C18 H7 119.561 1.50 -1WN C18 C19 C20 120.441 1.50 -1WN C18 C19 H8 120.067 1.50 -1WN C20 C19 H8 119.492 1.50 -1WN C19 C20 N21 120.846 1.50 -1WN C19 C20 C22 118.308 1.50 -1WN N21 C20 C22 120.846 1.50 -1WN C20 N21 H9 119.811 2.73 -1WN C20 N21 H10 119.811 2.73 -1WN H9 N21 H10 120.379 3.00 -1WN C20 C22 C23 120.441 1.50 -1WN C20 C22 H11 119.492 1.50 -1WN C23 C22 H11 120.067 1.50 -1WN C17 C23 C22 121.218 1.50 -1WN C17 C23 H12 119.561 1.50 -1WN C22 C23 H12 119.221 1.50 -1WN C25 C24 C12 120.739 1.50 -1WN C25 C24 H13 119.576 1.50 -1WN C12 C24 H13 119.678 1.50 -1WN C09 C25 C24 120.531 1.50 -1WN C09 C25 H14 119.831 1.50 -1WN C24 C25 H14 119.637 1.50 -1WN O27 C26 C29 109.518 2.08 -1WN O27 C26 C28 107.148 1.89 -1WN O27 C26 C05 109.482 3.00 -1WN C29 C26 C28 111.264 2.02 -1WN C29 C26 C05 111.525 1.84 -1WN C28 C26 C05 111.094 2.85 -1WN C26 O27 H15 109.306 3.00 -1WN C26 C28 H16 109.557 1.50 -1WN C26 C28 H17 109.557 1.50 -1WN C26 C28 H18 109.557 1.50 -1WN H16 C28 H17 109.338 1.50 -1WN H16 C28 H18 109.338 1.50 -1WN H17 C28 H18 109.338 1.50 -1WN C30 C29 C35 118.331 1.50 -1WN C30 C29 C26 120.835 1.60 -1WN C35 C29 C26 120.835 1.60 -1WN C31 C30 C29 120.942 1.50 -1WN C31 C30 H19 119.395 1.50 -1WN C29 C30 H19 119.663 1.50 -1WN C32 C31 C30 120.013 1.50 -1WN C32 C31 H20 119.912 1.50 -1WN C30 C31 H20 120.075 1.50 -1WN O33 C32 C31 120.121 3.00 -1WN O33 C32 C34 120.121 3.00 -1WN C31 C32 C34 119.758 1.50 -1WN C32 O33 H21 120.000 3.00 -1WN C32 C34 C35 120.013 1.50 -1WN C32 C34 H22 119.912 1.50 -1WN C35 C34 H22 120.075 1.50 -1WN C34 C35 C29 120.942 1.50 -1WN C34 C35 H23 119.395 1.50 -1WN C29 C35 H23 119.663 1.50 +1WN N02 O01 H1 108.689 1.73 +1WN C03 N02 O01 119.607 1.50 +1WN C03 N02 H2 122.445 3.00 +1WN O01 N02 H2 117.948 3.00 +1WN C05 C03 O04 121.040 1.91 +1WN C05 C03 N02 115.232 1.50 +1WN O04 C03 N02 123.728 1.50 +1WN C26 C05 C03 112.359 1.50 +1WN C26 C05 N06 111.258 3.00 +1WN C26 C05 H3 106.628 3.00 +1WN C03 C05 N06 110.703 3.00 +1WN C03 C05 H3 108.054 1.98 +1WN N06 C05 H3 108.164 1.50 +1WN C05 N06 C07 121.773 3.00 +1WN C05 N06 H4 118.823 3.00 +1WN C07 N06 H4 119.404 3.00 +1WN N06 C07 O08 122.301 1.57 +1WN N06 C07 C09 116.715 1.52 +1WN O08 C07 C09 120.984 1.50 +1WN C07 C09 C10 120.492 3.00 +1WN C07 C09 C25 120.492 3.00 +1WN C10 C09 C25 119.016 1.50 +1WN C09 C10 C11 120.512 1.50 +1WN C09 C10 H5 119.837 1.50 +1WN C11 C10 H5 119.651 1.50 +1WN C10 C11 C12 120.682 1.50 +1WN C10 C11 H6 119.614 1.50 +1WN C12 C11 H6 119.703 1.50 +1WN C11 C12 C24 118.596 1.50 +1WN C11 C12 C13 120.702 1.50 +1WN C24 C12 C13 120.702 1.50 +1WN C12 C13 C14 180.000 3.00 +1WN C13 C14 C15 180.000 3.00 +1WN C14 C15 C16 180.000 3.00 +1WN C15 C16 C17 180.000 3.00 +1WN C18 C17 C16 120.757 1.50 +1WN C18 C17 C23 118.485 1.50 +1WN C16 C17 C23 120.757 1.50 +1WN C19 C18 C17 121.050 1.50 +1WN C19 C18 H7 119.309 1.50 +1WN C17 C18 H7 119.642 1.50 +1WN C18 C19 C20 120.510 1.50 +1WN C18 C19 H8 120.012 1.50 +1WN C20 C19 H8 119.478 1.50 +1WN C19 C20 N21 120.803 1.50 +1WN C19 C20 C22 118.395 1.50 +1WN N21 C20 C22 120.803 1.50 +1WN C20 N21 H9 119.681 3.00 +1WN C20 N21 H10 119.681 3.00 +1WN H9 N21 H10 120.637 3.00 +1WN C20 C22 C23 120.510 1.50 +1WN C20 C22 H11 119.478 1.50 +1WN C23 C22 H11 120.012 1.50 +1WN C17 C23 C22 121.050 1.50 +1WN C17 C23 H12 119.642 1.50 +1WN C22 C23 H12 119.309 1.50 +1WN C25 C24 C12 120.682 1.50 +1WN C25 C24 H13 119.614 1.50 +1WN C12 C24 H13 119.703 1.50 +1WN C09 C25 C24 120.512 1.50 +1WN C09 C25 H14 119.837 1.50 +1WN C24 C25 H14 119.651 1.50 +1WN O27 C26 C29 109.340 3.00 +1WN O27 C26 C28 107.413 3.00 +1WN O27 C26 C05 109.814 1.50 +1WN C29 C26 C28 111.166 3.00 +1WN C29 C26 C05 110.509 1.50 +1WN C28 C26 C05 109.194 1.50 +1WN C26 O27 H15 109.460 3.00 +1WN C26 C28 H16 109.547 1.50 +1WN C26 C28 H17 109.547 1.50 +1WN C26 C28 H18 109.547 1.50 +1WN H16 C28 H17 109.362 1.50 +1WN H16 C28 H18 109.362 1.50 +1WN H17 C28 H18 109.362 1.50 +1WN C30 C29 C35 118.331 1.50 +1WN C30 C29 C26 120.835 2.71 +1WN C35 C29 C26 120.835 2.71 +1WN C31 C30 C29 120.984 1.50 +1WN C31 C30 H19 119.377 1.50 +1WN C29 C30 H19 119.639 1.50 +1WN C32 C31 C30 119.966 1.50 +1WN C32 C31 H20 119.943 1.50 +1WN C30 C31 H20 120.091 1.50 +1WN O33 C32 C31 120.115 3.00 +1WN O33 C32 C34 120.115 3.00 +1WN C31 C32 C34 119.769 1.50 +1WN C32 O33 H21 109.970 3.00 +1WN C32 C34 C35 119.966 1.50 +1WN C32 C34 H22 119.943 1.50 +1WN C35 C34 H22 120.091 1.50 +1WN C34 C35 C29 120.984 1.50 +1WN C34 C35 H23 119.377 1.50 +1WN C29 C35 H23 119.639 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -260,40 +325,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1WN const_10 C10 C11 C12 C13 180.000 10.0 2 -1WN other_tor_1 C14 C13 C12 C11 90.000 10.0 1 -1WN const_15 C13 C12 C24 C25 180.000 10.0 2 -1WN other_tor_3 C12 C13 C14 C15 180.000 10.0 1 -1WN other_tor_4 C13 C14 C15 C16 180.000 10.0 1 -1WN other_tor_5 C14 C15 C16 C17 180.000 10.0 1 -1WN other_tor_6 C15 C16 C17 C18 90.000 10.0 1 -1WN const_23 C16 C17 C18 C19 180.000 10.0 2 -1WN const_71 C16 C17 C23 C22 180.000 10.0 2 -1WN const_25 C17 C18 C19 C20 0.000 10.0 2 -1WN const_30 C18 C19 C20 N21 180.000 10.0 2 -1WN sp2_sp2_15 C19 C20 N21 H9 180.000 5.0 2 -1WN const_35 N21 C20 C22 C23 180.000 10.0 2 -1WN sp2_sp2_3 C05 C03 N02 O01 180.000 5.0 2 -1WN const_37 C20 C22 C23 C17 0.000 10.0 2 -1WN const_17 C12 C24 C25 C09 0.000 10.0 2 -1WN sp3_sp3_2 C28 C26 O27 H15 60.000 10.0 3 -1WN sp3_sp3_4 O27 C26 C28 H16 180.000 10.0 3 -1WN sp2_sp3_1 C30 C29 C26 O27 150.000 10.0 6 -1WN const_43 C26 C29 C30 C31 180.000 10.0 2 -1WN const_63 C26 C29 C35 C34 180.000 10.0 2 -1WN const_45 C29 C30 C31 C32 0.000 10.0 2 -1WN sp2_sp3_7 O04 C03 C05 C26 0.000 10.0 6 -1WN const_50 C30 C31 C32 O33 180.000 10.0 2 -1WN sp2_sp2_1 C31 C32 O33 H21 180.000 5.0 2 -1WN const_55 O33 C32 C34 C35 180.000 10.0 2 -1WN const_57 C32 C34 C35 C29 0.000 10.0 2 -1WN sp3_sp3_13 C03 C05 C26 O27 180.000 10.0 3 -1WN sp2_sp3_13 C07 N06 C05 C26 0.000 10.0 6 -1WN sp2_sp2_9 O08 C07 N06 C05 0.000 5.0 2 -1WN sp2_sp2_11 N06 C07 C09 C10 180.000 5.0 2 -1WN const_67 C07 C09 C25 C24 180.000 10.0 2 -1WN const_sp2_sp2_3 C07 C09 C10 C11 180.000 5.0 2 -1WN const_sp2_sp2_5 C09 C10 C11 C12 0.000 5.0 2 +1WN const_0 C10 C11 C12 C13 180.000 0.0 1 +1WN const_1 C13 C12 C24 C25 180.000 0.0 1 +1WN const_2 C16 C17 C18 C19 180.000 0.0 1 +1WN const_3 C16 C17 C23 C22 180.000 0.0 1 +1WN const_4 C17 C18 C19 C20 0.000 0.0 1 +1WN const_5 C18 C19 C20 N21 180.000 0.0 1 +1WN sp2_sp2_1 C19 C20 N21 H9 180.000 5.0 2 +1WN const_6 N21 C20 C22 C23 180.000 0.0 1 +1WN sp2_sp2_2 C05 C03 N02 O01 180.000 5.0 2 +1WN const_7 C20 C22 C23 C17 0.000 0.0 1 +1WN const_8 C12 C24 C25 C09 0.000 0.0 1 +1WN sp3_sp3_1 C28 C26 O27 H15 60.000 10.0 3 +1WN sp3_sp3_2 O27 C26 C28 H16 180.000 10.0 3 +1WN sp2_sp3_1 C30 C29 C26 O27 150.000 20.0 6 +1WN const_9 C26 C29 C30 C31 180.000 0.0 1 +1WN const_10 C26 C29 C35 C34 180.000 0.0 1 +1WN const_11 C29 C30 C31 C32 0.000 0.0 1 +1WN sp2_sp3_2 O04 C03 C05 C26 0.000 20.0 6 +1WN const_12 C30 C31 C32 O33 180.000 0.0 1 +1WN sp2_sp2_3 C31 C32 O33 H21 180.000 5.0 2 +1WN const_13 O33 C32 C34 C35 180.000 0.0 1 +1WN const_14 C32 C34 C35 C29 0.000 0.0 1 +1WN sp3_sp3_3 C03 C05 C26 O27 180.000 10.0 3 +1WN sp2_sp3_3 C07 N06 C05 C26 0.000 20.0 6 +1WN sp2_sp2_4 O08 C07 N06 C05 0.000 5.0 2 +1WN sp2_sp2_5 N06 C07 C09 C10 180.000 5.0 2 +1WN const_15 C07 C09 C25 C24 180.000 0.0 1 +1WN const_16 C07 C09 C10 C11 180.000 0.0 1 +1WN const_17 C09 C10 C11 C12 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -302,88 +363,115 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1WN chir_1 C05 N06 C03 C26 positive -1WN chir_2 C26 O27 C05 C29 positive +1WN chir_1 C05 N06 C03 C26 positive +1WN chir_2 C26 O27 C05 C29 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1WN plan-1 C07 0.020 -1WN plan-1 C09 0.020 -1WN plan-1 C10 0.020 -1WN plan-1 C11 0.020 -1WN plan-1 C12 0.020 -1WN plan-1 C13 0.020 -1WN plan-1 C24 0.020 -1WN plan-1 C25 0.020 -1WN plan-1 H13 0.020 -1WN plan-1 H14 0.020 -1WN plan-1 H5 0.020 -1WN plan-1 H6 0.020 -1WN plan-2 C16 0.020 -1WN plan-2 C17 0.020 -1WN plan-2 C18 0.020 -1WN plan-2 C19 0.020 -1WN plan-2 C20 0.020 -1WN plan-2 C22 0.020 -1WN plan-2 C23 0.020 -1WN plan-2 H11 0.020 -1WN plan-2 H12 0.020 -1WN plan-2 H7 0.020 -1WN plan-2 H8 0.020 -1WN plan-2 N21 0.020 -1WN plan-3 C26 0.020 -1WN plan-3 C29 0.020 -1WN plan-3 C30 0.020 -1WN plan-3 C31 0.020 -1WN plan-3 C32 0.020 -1WN plan-3 C34 0.020 -1WN plan-3 C35 0.020 -1WN plan-3 H19 0.020 -1WN plan-3 H20 0.020 -1WN plan-3 H22 0.020 -1WN plan-3 H23 0.020 -1WN plan-3 O33 0.020 -1WN plan-4 C03 0.020 -1WN plan-4 H2 0.020 -1WN plan-4 N02 0.020 -1WN plan-4 O01 0.020 -1WN plan-5 C03 0.020 -1WN plan-5 C05 0.020 -1WN plan-5 N02 0.020 -1WN plan-5 O04 0.020 -1WN plan-6 C05 0.020 -1WN plan-6 C07 0.020 -1WN plan-6 H4 0.020 -1WN plan-6 N06 0.020 -1WN plan-7 C07 0.020 -1WN plan-7 C09 0.020 -1WN plan-7 N06 0.020 -1WN plan-7 O08 0.020 -1WN plan-8 C20 0.020 -1WN plan-8 H10 0.020 -1WN plan-8 H9 0.020 -1WN plan-8 N21 0.020 +1WN plan-1 C07 0.020 +1WN plan-1 C09 0.020 +1WN plan-1 C10 0.020 +1WN plan-1 C11 0.020 +1WN plan-1 C12 0.020 +1WN plan-1 C13 0.020 +1WN plan-1 C24 0.020 +1WN plan-1 C25 0.020 +1WN plan-1 H13 0.020 +1WN plan-1 H14 0.020 +1WN plan-1 H5 0.020 +1WN plan-1 H6 0.020 +1WN plan-2 C16 0.020 +1WN plan-2 C17 0.020 +1WN plan-2 C18 0.020 +1WN plan-2 C19 0.020 +1WN plan-2 C20 0.020 +1WN plan-2 C22 0.020 +1WN plan-2 C23 0.020 +1WN plan-2 H11 0.020 +1WN plan-2 H12 0.020 +1WN plan-2 H7 0.020 +1WN plan-2 H8 0.020 +1WN plan-2 N21 0.020 +1WN plan-3 C26 0.020 +1WN plan-3 C29 0.020 +1WN plan-3 C30 0.020 +1WN plan-3 C31 0.020 +1WN plan-3 C32 0.020 +1WN plan-3 C34 0.020 +1WN plan-3 C35 0.020 +1WN plan-3 H19 0.020 +1WN plan-3 H20 0.020 +1WN plan-3 H22 0.020 +1WN plan-3 H23 0.020 +1WN plan-3 O33 0.020 +1WN plan-4 C03 0.020 +1WN plan-4 H2 0.020 +1WN plan-4 N02 0.020 +1WN plan-4 O01 0.020 +1WN plan-5 C03 0.020 +1WN plan-5 C05 0.020 +1WN plan-5 N02 0.020 +1WN plan-5 O04 0.020 +1WN plan-6 C05 0.020 +1WN plan-6 C07 0.020 +1WN plan-6 H4 0.020 +1WN plan-6 N06 0.020 +1WN plan-7 C07 0.020 +1WN plan-7 C09 0.020 +1WN plan-7 N06 0.020 +1WN plan-7 O08 0.020 +1WN plan-8 C20 0.020 +1WN plan-8 H10 0.020 +1WN plan-8 H9 0.020 +1WN plan-8 N21 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1WN ring-1 C09 YES +1WN ring-1 C10 YES +1WN ring-1 C11 YES +1WN ring-1 C12 YES +1WN ring-1 C24 YES +1WN ring-1 C25 YES +1WN ring-2 C17 YES +1WN ring-2 C18 YES +1WN ring-2 C19 YES +1WN ring-2 C20 YES +1WN ring-2 C22 YES +1WN ring-2 C23 YES +1WN ring-3 C29 YES +1WN ring-3 C30 YES +1WN ring-3 C31 YES +1WN ring-3 C32 YES +1WN ring-3 C34 YES +1WN ring-3 C35 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1WN SMILES ACDLabs 12.01 O=C(NO)C(NC(=O)c2ccc(C#CC#Cc1ccc(N)cc1)cc2)C(O)(c3ccc(O)cc3)C -1WN InChI InChI 1.03 InChI=1S/C27H23N3O5/c1-27(34,21-12-16-23(31)17-13-21)24(26(33)30-35)29-25(32)20-10-6-18(7-11-20)4-2-3-5-19-8-14-22(28)15-9-19/h6-17,24,31,34-35H,28H2,1H3,(H,29,32)(H,30,33)/t24-,27+/m1/s1 -1WN InChIKey InChI 1.03 CXPNZJDYPDDMKA-SQHAQQRYSA-N -1WN SMILES_CANONICAL CACTVS 3.385 C[C@@](O)([C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO)c3ccc(O)cc3 -1WN SMILES CACTVS 3.385 C[C](O)([CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO)c3ccc(O)cc3 -1WN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C[C@](c1ccc(cc1)O)([C@@H](C(=O)NO)NC(=O)c2ccc(cc2)C#CC#Cc3ccc(cc3)N)O -1WN SMILES "OpenEye OEToolkits" 1.7.6 CC(c1ccc(cc1)O)(C(C(=O)NO)NC(=O)c2ccc(cc2)C#CC#Cc3ccc(cc3)N)O +1WN SMILES ACDLabs 12.01 "O=C(NO)C(NC(=O)c2ccc(C#CC#Cc1ccc(N)cc1)cc2)C(O)(c3ccc(O)cc3)C" +1WN InChI InChI 1.03 "InChI=1S/C27H23N3O5/c1-27(34,21-12-16-23(31)17-13-21)24(26(33)30-35)29-25(32)20-10-6-18(7-11-20)4-2-3-5-19-8-14-22(28)15-9-19/h6-17,24,31,34-35H,28H2,1H3,(H,29,32)(H,30,33)/t24-,27+/m1/s1" +1WN InChIKey InChI 1.03 CXPNZJDYPDDMKA-SQHAQQRYSA-N +1WN SMILES_CANONICAL CACTVS 3.385 "C[C@@](O)([C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO)c3ccc(O)cc3" +1WN SMILES CACTVS 3.385 "C[C](O)([CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO)c3ccc(O)cc3" +1WN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@](c1ccc(cc1)O)([C@@H](C(=O)NO)NC(=O)c2ccc(cc2)C#CC#Cc3ccc(cc3)N)O" +1WN SMILES "OpenEye OEToolkits" 1.7.6 "CC(c1ccc(cc1)O)(C(C(=O)NO)NC(=O)c2ccc(cc2)C#CC#Cc3ccc(cc3)N)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1WN acedrg 243 "dictionary generator" -1WN acedrg_database 11 "data source" -1WN rdkit 2017.03.2 "Chemoinformatics tool" -1WN refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1WN acedrg 326 "dictionary generator" +1WN acedrg_database 12 "data source" +1WN rdkit 2023.03.3 "Chemoinformatics tool" +1WN servalcat 0.4.120 'optimization tool' diff --git a/1/1X2.cif b/1/1X2.cif index 4249ea1a5..4452d8912 100644 --- a/1/1X2.cif +++ b/1/1X2.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,93 +7,132 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1X2 1X2 6-isothiocyanatohexylbenzene NON-POLYMER 32 15 . -# +1X2 1X2 6-isothiocyanatohexylbenzene NON-POLYMER 32 15 . + data_comp_1X2 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1X2 C10 C CR6 0 40.927 12.730 2.771 -1X2 C11 C CR16 0 41.645 12.001 3.712 -1X2 C12 C CR16 0 42.081 10.712 3.432 -1X2 C13 C CR16 0 41.804 10.137 2.208 -1X2 C14 C CR16 0 41.093 10.847 1.264 -1X2 C15 C CR16 0 40.656 12.136 1.543 -1X2 S01 S S1 0 33.936 12.648 9.232 -1X2 C02 C CSP 0 34.820 13.652 8.378 -1X2 N03 N N 0 35.405 14.396 7.706 -1X2 C04 C CH2 0 35.626 15.267 6.537 -1X2 C05 C CH2 0 37.033 15.089 6.000 -1X2 C06 C CH2 0 37.220 15.692 4.614 -1X2 C07 C CH2 0 38.634 15.601 4.093 -1X2 C08 C CH2 0 39.081 14.193 3.727 -1X2 C09 C CH2 0 40.451 14.130 3.075 -1X2 H1 H H 0 41.838 12.388 4.551 -1X2 H2 H H 0 42.568 10.229 4.080 -1X2 H3 H H 0 42.101 9.262 2.018 -1X2 H4 H H 0 40.902 10.457 0.426 -1X2 H5 H H 0 40.169 12.616 0.892 -1X2 H8 H H 0 35.490 16.203 6.798 -1X2 H9 H H 0 34.976 15.045 5.837 -1X2 H10 H H 0 37.239 14.132 5.963 -1X2 H11 H H 0 37.664 15.510 6.620 -1X2 H12 H H 0 36.955 16.636 4.641 -1X2 H13 H H 0 36.623 15.233 3.986 -1X2 H14 H H 0 39.244 15.956 4.774 -1X2 H15 H H 0 38.713 16.170 3.298 -1X2 H16 H H 0 38.423 13.802 3.115 -1X2 H17 H H 0 39.094 13.645 4.540 -1X2 H18 H H 0 40.424 14.643 2.239 -1X2 H19 H H 0 41.101 14.562 3.669 +1X2 C10 C1 C CR6 0 40.964 12.743 2.737 +1X2 C11 C2 C CR16 0 41.603 11.998 3.724 +1X2 C12 C3 C CR16 0 42.041 10.708 3.469 +1X2 C13 C4 C CR16 0 41.849 10.145 2.230 +1X2 C14 C5 C CR16 0 41.221 10.864 1.241 +1X2 C15 C6 C CR16 0 40.780 12.154 1.490 +1X2 S01 S1 S S1 0 34.412 12.649 9.451 +1X2 C02 C7 C CSP 0 34.955 13.835 8.482 +1X2 N03 N1 N N20 0 35.341 14.682 7.787 +1X2 C04 C8 C CH2 0 35.546 15.434 6.570 +1X2 C05 C9 C CH2 0 36.984 15.268 6.091 +1X2 C06 C10 C CH2 0 37.227 15.746 4.658 +1X2 C07 C11 C CH2 0 38.655 15.610 4.125 +1X2 C08 C12 C CH2 0 39.063 14.245 3.569 +1X2 C09 C13 C CH2 0 40.485 14.151 3.014 +1X2 H1 H1 H H 0 41.738 12.377 4.578 +1X2 H2 H2 H H 0 42.472 10.215 4.149 +1X2 H3 H3 H H 0 42.149 9.266 2.058 +1X2 H4 H4 H H 0 41.089 10.478 0.390 +1X2 H5 H5 H H 0 40.350 12.641 0.805 +1X2 H8 H8 H H 0 34.926 15.111 5.881 +1X2 H9 H9 H H 0 35.365 16.382 6.738 +1X2 H10 H10 H H 0 37.568 15.772 6.699 +1X2 H11 H11 H H 0 37.228 14.319 6.156 +1X2 H12 H12 H H 0 36.623 15.254 4.058 +1X2 H13 H13 H H 0 36.973 16.694 4.601 +1X2 H14 H14 H H 0 38.776 16.277 3.414 +1X2 H15 H15 H H 0 39.281 15.848 4.846 +1X2 H16 H16 H H 0 38.965 13.574 4.280 +1X2 H17 H17 H H 0 38.438 13.999 2.852 +1X2 H18 H18 H H 0 40.530 14.671 2.185 +1X2 H19 H19 H H 0 41.100 14.574 3.650 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1X2 C10 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +1X2 C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +1X2 C12 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +1X2 C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +1X2 C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +1X2 C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +1X2 S01 S(CN) +1X2 C02 C(NC)(S) +1X2 N03 N(CCHH)(CS) +1X2 C04 C(CCHH)(NC)(H)2 +1X2 C05 C(CCHH)(CHHN)(H)2 +1X2 C06 C(CCHH)2(H)2 +1X2 C07 C(CCHH)2(H)2 +1X2 C08 C(CC[6a]HH)(CCHH)(H)2 +1X2 C09 C(C[6a]C[6a]2)(CCHH)(H)2 +1X2 H1 H(C[6a]C[6a]2) +1X2 H2 H(C[6a]C[6a]2) +1X2 H3 H(C[6a]C[6a]2) +1X2 H4 H(C[6a]C[6a]2) +1X2 H5 H(C[6a]C[6a]2) +1X2 H8 H(CCHN) +1X2 H9 H(CCHN) +1X2 H10 H(CCCH) +1X2 H11 H(CCCH) +1X2 H12 H(CCCH) +1X2 H13 H(CCCH) +1X2 H14 H(CCCH) +1X2 H15 H(CCCH) +1X2 H16 H(CCCH) +1X2 H17 H(CCCH) +1X2 H18 H(CC[6a]CH) +1X2 H19 H(CC[6a]CH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1X2 C14 C15 SINGLE y 1.386 0.0100 1.386 0.0100 -1X2 C13 C14 DOUBLE y 1.374 0.0127 1.374 0.0127 -1X2 C10 C15 DOUBLE y 1.385 0.0111 1.385 0.0111 -1X2 C12 C13 SINGLE y 1.376 0.0124 1.376 0.0124 -1X2 C10 C09 SINGLE n 1.510 0.0100 1.510 0.0100 -1X2 C10 C11 SINGLE y 1.385 0.0111 1.385 0.0111 -1X2 C11 C12 DOUBLE y 1.386 0.0100 1.386 0.0100 -1X2 C08 C09 SINGLE n 1.519 0.0200 1.519 0.0200 -1X2 C07 C08 SINGLE n 1.522 0.0142 1.522 0.0142 -1X2 C06 C07 SINGLE n 1.509 0.0200 1.509 0.0200 -1X2 C05 C06 SINGLE n 1.523 0.0117 1.523 0.0117 -1X2 C04 C05 SINGLE n 1.516 0.0157 1.516 0.0157 -1X2 N03 C04 SINGLE n 1.474 0.0186 1.474 0.0186 -1X2 S01 C02 DOUBLE n 1.587 0.0100 1.587 0.0100 -1X2 C02 N03 DOUBLE n 1.161 0.0200 1.161 0.0200 -1X2 C11 H1 SINGLE n 1.082 0.0130 0.944 0.0174 -1X2 C12 H2 SINGLE n 1.082 0.0130 0.944 0.0175 -1X2 C13 H3 SINGLE n 1.082 0.0130 0.944 0.0161 -1X2 C14 H4 SINGLE n 1.082 0.0130 0.944 0.0175 -1X2 C15 H5 SINGLE n 1.082 0.0130 0.944 0.0174 -1X2 C04 H8 SINGLE n 1.089 0.0100 0.981 0.0135 -1X2 C04 H9 SINGLE n 1.089 0.0100 0.981 0.0135 -1X2 C05 H10 SINGLE n 1.089 0.0100 0.980 0.0160 -1X2 C05 H11 SINGLE n 1.089 0.0100 0.980 0.0160 -1X2 C06 H12 SINGLE n 1.089 0.0100 0.981 0.0163 -1X2 C06 H13 SINGLE n 1.089 0.0100 0.981 0.0163 -1X2 C07 H14 SINGLE n 1.089 0.0100 0.981 0.0163 -1X2 C07 H15 SINGLE n 1.089 0.0100 0.981 0.0163 -1X2 C08 H16 SINGLE n 1.089 0.0100 0.980 0.0160 -1X2 C08 H17 SINGLE n 1.089 0.0100 0.980 0.0160 -1X2 C09 H18 SINGLE n 1.089 0.0100 0.981 0.0150 -1X2 C09 H19 SINGLE n 1.089 0.0100 0.981 0.0150 +1X2 C14 C15 SINGLE y 1.386 0.0131 1.386 0.0131 +1X2 C13 C14 DOUBLE y 1.375 0.0155 1.375 0.0155 +1X2 C10 C15 DOUBLE y 1.390 0.0116 1.390 0.0116 +1X2 C12 C13 SINGLE y 1.376 0.0151 1.376 0.0151 +1X2 C10 C09 SINGLE n 1.510 0.0105 1.510 0.0105 +1X2 C10 C11 SINGLE y 1.390 0.0116 1.390 0.0116 +1X2 C11 C12 DOUBLE y 1.386 0.0131 1.386 0.0131 +1X2 C08 C09 SINGLE n 1.527 0.0100 1.527 0.0100 +1X2 C07 C08 SINGLE n 1.524 0.0119 1.524 0.0119 +1X2 C06 C07 SINGLE n 1.523 0.0122 1.523 0.0122 +1X2 C05 C06 SINGLE n 1.525 0.0102 1.525 0.0102 +1X2 C04 C05 SINGLE n 1.514 0.0200 1.514 0.0200 +1X2 N03 C04 SINGLE n 1.446 0.0106 1.446 0.0106 +1X2 S01 C02 DOUBLE n 1.625 0.0200 1.625 0.0200 +1X2 C02 N03 DOUBLE n 1.161 0.0182 1.161 0.0182 +1X2 C11 H1 SINGLE n 1.085 0.0150 0.944 0.0143 +1X2 C12 H2 SINGLE n 1.085 0.0150 0.944 0.0180 +1X2 C13 H3 SINGLE n 1.085 0.0150 0.944 0.0170 +1X2 C14 H4 SINGLE n 1.085 0.0150 0.944 0.0180 +1X2 C15 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +1X2 C04 H8 SINGLE n 1.092 0.0100 0.980 0.0171 +1X2 C04 H9 SINGLE n 1.092 0.0100 0.980 0.0171 +1X2 C05 H10 SINGLE n 1.092 0.0100 0.982 0.0161 +1X2 C05 H11 SINGLE n 1.092 0.0100 0.982 0.0161 +1X2 C06 H12 SINGLE n 1.092 0.0100 0.982 0.0163 +1X2 C06 H13 SINGLE n 1.092 0.0100 0.982 0.0163 +1X2 C07 H14 SINGLE n 1.092 0.0100 0.982 0.0163 +1X2 C07 H15 SINGLE n 1.092 0.0100 0.982 0.0163 +1X2 C08 H16 SINGLE n 1.092 0.0100 0.982 0.0161 +1X2 C08 H17 SINGLE n 1.092 0.0100 0.982 0.0161 +1X2 C09 H18 SINGLE n 1.092 0.0100 0.979 0.0139 +1X2 C09 H19 SINGLE n 1.092 0.0100 0.979 0.0139 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -102,62 +140,63 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1X2 C15 C10 C09 120.970 1.50 -1X2 C15 C10 C11 118.060 1.50 -1X2 C09 C10 C11 120.970 1.50 -1X2 C10 C11 C12 120.624 1.50 -1X2 C10 C11 H1 119.591 1.50 -1X2 C12 C11 H1 119.786 1.50 -1X2 C13 C12 C11 120.325 1.50 -1X2 C13 C12 H2 119.883 1.50 -1X2 C11 C12 H2 119.792 1.50 -1X2 C14 C13 C12 120.043 1.50 -1X2 C14 C13 H3 119.979 1.50 -1X2 C12 C13 H3 119.979 1.50 -1X2 C15 C14 C13 120.325 1.50 -1X2 C15 C14 H4 119.792 1.50 -1X2 C13 C14 H4 119.883 1.50 -1X2 C14 C15 C10 120.624 1.50 -1X2 C14 C15 H5 119.786 1.50 -1X2 C10 C15 H5 119.591 1.50 -1X2 S01 C02 N03 176.131 1.53 -1X2 C04 N03 C02 155.949 3.00 -1X2 C05 C04 N03 110.221 1.95 -1X2 C05 C04 H8 109.449 1.50 -1X2 C05 C04 H9 109.449 1.50 -1X2 N03 C04 H8 109.306 1.50 -1X2 N03 C04 H9 109.306 1.50 -1X2 H8 C04 H9 108.106 1.50 -1X2 C06 C05 C04 112.984 1.50 -1X2 C06 C05 H10 109.041 1.50 -1X2 C06 C05 H11 109.041 1.50 -1X2 C04 C05 H10 108.887 1.50 -1X2 C04 C05 H11 108.887 1.50 -1X2 H10 C05 H11 107.927 1.57 -1X2 C07 C06 C05 113.853 2.32 -1X2 C07 C06 H12 108.698 1.50 -1X2 C07 C06 H13 108.698 1.50 -1X2 C05 C06 H12 108.806 1.50 -1X2 C05 C06 H13 108.806 1.50 -1X2 H12 C06 H13 107.646 1.50 -1X2 C08 C07 C06 114.491 1.55 -1X2 C08 C07 H14 108.625 1.50 -1X2 C08 C07 H15 108.625 1.50 -1X2 C06 C07 H14 108.698 1.50 -1X2 C06 C07 H15 108.698 1.50 -1X2 H14 C07 H15 107.646 1.50 -1X2 C09 C08 C07 113.851 2.19 -1X2 C09 C08 H16 108.763 1.50 -1X2 C09 C08 H17 108.763 1.50 -1X2 C07 C08 H16 108.775 1.50 -1X2 C07 C08 H17 108.775 1.50 -1X2 H16 C08 H17 107.749 1.50 -1X2 C10 C09 C08 114.548 2.35 -1X2 C10 C09 H18 108.803 1.50 -1X2 C10 C09 H19 108.803 1.50 -1X2 C08 C09 H18 108.665 1.50 -1X2 C08 C09 H19 108.665 1.50 -1X2 H18 C09 H19 107.745 1.50 +1X2 C15 C10 C09 120.965 1.50 +1X2 C15 C10 C11 118.071 1.50 +1X2 C09 C10 C11 120.965 1.50 +1X2 C10 C11 C12 120.673 1.50 +1X2 C10 C11 H1 119.564 1.50 +1X2 C12 C11 H1 119.763 1.50 +1X2 C13 C12 C11 120.297 1.50 +1X2 C13 C12 H2 119.907 1.50 +1X2 C11 C12 H2 119.796 1.50 +1X2 C14 C13 C12 119.995 1.50 +1X2 C14 C13 H3 120.000 1.50 +1X2 C12 C13 H3 120.000 1.50 +1X2 C15 C14 C13 120.297 1.50 +1X2 C15 C14 H4 119.796 1.50 +1X2 C13 C14 H4 119.907 1.50 +1X2 C14 C15 C10 120.673 1.50 +1X2 C14 C15 H5 119.763 1.50 +1X2 C10 C15 H5 119.564 1.50 +1X2 S01 C02 N03 180.000 3.00 +1X2 C04 N03 C02 158.868 3.00 +1X2 C05 C04 N03 109.740 1.50 +1X2 C05 C04 H8 109.346 1.50 +1X2 C05 C04 H9 109.346 1.50 +1X2 N03 C04 H8 109.281 1.50 +1X2 N03 C04 H9 109.281 1.50 +1X2 H8 C04 H9 108.186 3.00 +1X2 C06 C05 C04 113.139 1.50 +1X2 C06 C05 H10 108.993 1.92 +1X2 C06 C05 H11 108.993 1.92 +1X2 C04 C05 H10 108.554 3.00 +1X2 C04 C05 H11 108.554 3.00 +1X2 H10 C05 H11 107.958 2.23 +1X2 C07 C06 C05 113.864 3.00 +1X2 C07 C06 H12 108.648 1.50 +1X2 C07 C06 H13 108.648 1.50 +1X2 C05 C06 H12 108.819 1.50 +1X2 C05 C06 H13 108.819 1.50 +1X2 H12 C06 H13 107.566 1.82 +1X2 C08 C07 C06 114.536 3.00 +1X2 C08 C07 H14 108.566 1.50 +1X2 C08 C07 H15 108.566 1.50 +1X2 C06 C07 H14 108.648 1.50 +1X2 C06 C07 H15 108.648 1.50 +1X2 H14 C07 H15 107.566 1.82 +1X2 C09 C08 C07 113.642 2.86 +1X2 C09 C08 H16 108.746 2.13 +1X2 C09 C08 H17 108.746 2.13 +1X2 C07 C08 H16 108.817 1.50 +1X2 C07 C08 H17 108.817 1.50 +1X2 H16 C08 H17 107.589 2.31 +1X2 C10 C09 C08 114.376 3.00 +1X2 C10 C09 H18 108.886 1.50 +1X2 C10 C09 H19 108.886 1.50 +1X2 C08 C09 H18 108.648 1.50 +1X2 C08 C09 H19 108.648 1.50 +1X2 H18 C09 H19 107.667 2.49 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -168,56 +207,70 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1X2 const_23 C09 C10 C11 C12 180.000 10.0 2 -1X2 sp2_sp3_2 C15 C10 C09 C08 -90.000 10.0 6 -1X2 const_sp2_sp2_3 C09 C10 C15 C14 180.000 5.0 2 -1X2 sp3_sp3_28 C04 C05 C06 C07 180.000 10.0 3 -1X2 sp3_sp3_19 C05 C06 C07 C08 180.000 10.0 3 -1X2 sp3_sp3_10 C06 C07 C08 C09 180.000 10.0 3 -1X2 sp3_sp3_1 C07 C08 C09 C10 180.000 10.0 3 -1X2 const_17 C10 C11 C12 C13 0.000 10.0 2 -1X2 const_13 C11 C12 C13 C14 0.000 10.0 2 -1X2 const_sp2_sp2_9 C12 C13 C14 C15 0.000 5.0 2 -1X2 const_sp2_sp2_5 C13 C14 C15 C10 0.000 5.0 2 -1X2 other_tor_1 S01 C02 N03 C04 90.000 10.0 1 -1X2 sp2_sp3_8 C02 N03 C04 C05 120.000 10.0 6 -1X2 sp3_sp3_37 N03 C04 C05 C06 180.000 10.0 3 +1X2 const_0 C09 C10 C11 C12 180.000 0.0 1 +1X2 sp2_sp3_1 C15 C10 C09 C08 -90.000 20.0 6 +1X2 const_1 C09 C10 C15 C14 180.000 0.0 1 +1X2 sp3_sp3_1 C04 C05 C06 C07 180.000 10.0 3 +1X2 sp3_sp3_2 C05 C06 C07 C08 180.000 10.0 3 +1X2 sp3_sp3_3 C06 C07 C08 C09 180.000 10.0 3 +1X2 sp3_sp3_4 C07 C08 C09 C10 180.000 10.0 3 +1X2 const_2 C10 C11 C12 C13 0.000 0.0 1 +1X2 const_3 C11 C12 C13 C14 0.000 0.0 1 +1X2 const_4 C12 C13 C14 C15 0.000 0.0 1 +1X2 const_5 C13 C14 C15 C10 0.000 0.0 1 +1X2 sp2_sp3_2 C02 N03 C04 C05 120.000 20.0 6 +1X2 sp3_sp3_5 N03 C04 C05 C06 180.000 10.0 3 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1X2 plan-1 C09 0.020 -1X2 plan-1 C10 0.020 -1X2 plan-1 C11 0.020 -1X2 plan-1 C12 0.020 -1X2 plan-1 C13 0.020 -1X2 plan-1 C14 0.020 -1X2 plan-1 C15 0.020 -1X2 plan-1 H1 0.020 -1X2 plan-1 H2 0.020 -1X2 plan-1 H3 0.020 -1X2 plan-1 H4 0.020 -1X2 plan-1 H5 0.020 +1X2 plan-1 C09 0.020 +1X2 plan-1 C10 0.020 +1X2 plan-1 C11 0.020 +1X2 plan-1 C12 0.020 +1X2 plan-1 C13 0.020 +1X2 plan-1 C14 0.020 +1X2 plan-1 C15 0.020 +1X2 plan-1 H1 0.020 +1X2 plan-1 H2 0.020 +1X2 plan-1 H3 0.020 +1X2 plan-1 H4 0.020 +1X2 plan-1 H5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1X2 ring-1 C10 YES +1X2 ring-1 C11 YES +1X2 ring-1 C12 YES +1X2 ring-1 C13 YES +1X2 ring-1 C14 YES +1X2 ring-1 C15 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1X2 SMILES ACDLabs 12.01 S=C=N/CCCCCCc1ccccc1 -1X2 InChI InChI 1.03 InChI=1S/C13H17NS/c15-12-14-11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10H,1-2,4,7-8,11H2 -1X2 InChIKey InChI 1.03 VJNWEQGIPZMBMA-UHFFFAOYSA-N -1X2 SMILES_CANONICAL CACTVS 3.385 S=C=NCCCCCCc1ccccc1 -1X2 SMILES CACTVS 3.385 S=C=NCCCCCCc1ccccc1 -1X2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1ccc(cc1)CCCCCCN=C=S -1X2 SMILES "OpenEye OEToolkits" 1.9.2 c1ccc(cc1)CCCCCCN=C=S +1X2 SMILES ACDLabs 12.01 S=C=N/CCCCCCc1ccccc1 +1X2 InChI InChI 1.03 InChI=1S/C13H17NS/c15-12-14-11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10H,1-2,4,7-8,11H2 +1X2 InChIKey InChI 1.03 VJNWEQGIPZMBMA-UHFFFAOYSA-N +1X2 SMILES_CANONICAL CACTVS 3.385 S=C=NCCCCCCc1ccccc1 +1X2 SMILES CACTVS 3.385 S=C=NCCCCCCc1ccccc1 +1X2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)CCCCCCN=C=S" +1X2 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)CCCCCCN=C=S" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1X2 acedrg 243 "dictionary generator" -1X2 acedrg_database 11 "data source" -1X2 rdkit 2017.03.2 "Chemoinformatics tool" -1X2 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1X2 acedrg 326 "dictionary generator" +1X2 acedrg_database 12 "data source" +1X2 rdkit 2023.03.3 "Chemoinformatics tool" +1X2 servalcat 0.4.120 'optimization tool' diff --git a/1/1XP.cif b/1/1XP.cif index 5168d6c85..8bf7857fb 100644 --- a/1/1XP.cif +++ b/1/1XP.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,139 +7,200 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1XP 1XP 4-chloro-5-cyano-N-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methoxybenzamide NON-POLYMER 54 31 . -# +1XP 1XP "4-chloro-5-cyano-N-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methoxybenzamide" NON-POLYMER 54 31 . + data_comp_1XP -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1XP C1 C CR6 0 -25.250 -5.936 8.112 -1XP C2 C CR6 0 -26.078 -7.056 7.880 -1XP C3 C CR16 0 -24.294 -5.987 9.123 -1XP C4 C C 0 -25.335 -4.657 7.344 -1XP C5 C CR16 0 -25.918 -8.208 8.661 -1XP O1 O O2 0 -26.992 -6.927 6.866 -1XP C6 C CR6 0 -24.143 -7.135 9.897 -1XP N1 N NT1 0 -26.509 -3.998 7.398 -1XP O2 O O 0 -24.336 -4.216 6.776 -1XP C7 C CR6 0 -24.960 -8.246 9.662 -1XP C8 C CH3 0 -28.019 -7.899 6.677 -1XP C9 C CSP 0 -23.138 -7.159 10.937 -1XP C10 C CH2 0 -26.679 -2.599 7.020 -1XP CL1 CL CL 0 -24.810 -9.701 10.601 -1XP N2 N NSP 0 -22.312 -7.186 11.736 -1XP C11 C CH2 0 -26.730 -1.711 8.242 -1XP N3 N NT 0 -25.610 -1.967 9.147 -1XP C12 C CH2 0 -25.981 -1.934 10.556 -1XP C13 C CH2 0 -24.482 -1.082 8.893 -1XP C14 C CH2 0 -24.837 -2.412 11.431 -1XP C15 C CH2 0 -23.260 -1.519 9.677 -1XP C16 C CH1 0 -23.561 -1.604 11.176 -1XP C17 C C 0 -22.376 -2.193 11.913 -1XP C18 C CR6 0 -21.577 -1.358 12.860 -1XP O3 O O 0 -22.055 -3.355 11.722 -1XP C19 C CR16 0 -21.138 -1.899 14.072 -1XP C20 C CR16 0 -21.240 -0.036 12.556 -1XP C21 C CR16 0 -20.391 -1.139 14.961 -1XP C22 C CR16 0 -20.496 0.730 13.442 -1XP C23 C CR6 0 -20.091 0.156 14.620 -1XP F1 F F 0 -19.359 0.904 15.490 -1XP H1 H H 0 -23.744 -5.230 9.276 -1XP H2 H H 0 -26.460 -8.959 8.512 -1XP H3 H H 0 -27.219 -4.456 7.416 -1XP H4 H H 0 -28.521 -8.007 7.501 -1XP H5 H H 0 -27.619 -8.748 6.426 -1XP H6 H H 0 -28.617 -7.603 5.971 -1XP H7 H H 0 -27.512 -2.508 6.516 -1XP H8 H H 0 -25.943 -2.319 6.440 -1XP H9 H H 0 -27.576 -1.865 8.707 -1XP H10 H H 0 -26.714 -0.775 7.958 -1XP H12 H H 0 -26.225 -1.026 10.804 -1XP H13 H H 0 -26.755 -2.506 10.702 -1XP H14 H H 0 -24.723 -0.174 9.143 -1XP H15 H H 0 -24.276 -1.088 7.942 -1XP H16 H H 0 -24.669 -3.356 11.249 -1XP H17 H H 0 -25.094 -2.326 12.369 -1XP H18 H H 0 -22.537 -0.882 9.526 -1XP H19 H H 0 -22.967 -2.392 9.354 -1XP H20 H H 0 -23.722 -0.681 11.505 -1XP H21 H H 0 -21.353 -2.789 14.291 -1XP H22 H H 0 -21.526 0.344 11.745 -1XP H23 H H 0 -20.098 -1.501 15.778 -1XP H24 H H 0 -20.271 1.621 13.240 +1XP C1 C1 C CR6 0 -25.151 -5.954 8.267 +1XP C2 C2 C CR6 0 -26.162 -6.929 8.098 +1XP C3 C3 C CR16 0 -24.127 -6.219 9.176 +1XP C4 C4 C C 0 -25.147 -4.585 7.642 +1XP C5 C5 C CR16 0 -26.054 -8.171 8.774 +1XP O1 O1 O O 0 -27.150 -6.604 7.204 +1XP C6 C6 C CR6 0 -24.035 -7.434 9.848 +1XP N1 N1 N NH1 0 -26.321 -4.030 7.285 +1XP O2 O2 O O 0 -24.072 -3.997 7.469 +1XP C7 C7 C CR6 0 -25.009 -8.406 9.640 +1XP C8 C8 C CH3 0 -28.227 -7.416 6.726 +1XP C9 C9 C CSP 0 -22.935 -7.672 10.753 +1XP C10 C10 C CH2 0 -26.484 -2.645 6.853 +1XP CL1 CL1 CL CL 0 -24.948 -9.940 10.453 +1XP N2 N2 N NSP 0 -22.066 -7.861 11.472 +1XP C11 C11 C CH2 0 -26.676 -1.700 8.036 +1XP N3 N3 N N30 0 -25.627 -1.894 9.122 +1XP C12 C12 C CH2 0 -26.171 -1.937 10.484 +1XP C13 C13 C CH2 0 -24.485 -0.981 9.015 +1XP C14 C14 C CH2 0 -25.115 -2.396 11.486 +1XP C15 C15 C CH2 0 -23.353 -1.398 9.949 +1XP C16 C16 C CH1 0 -23.825 -1.560 11.403 +1XP C17 C17 C C 0 -22.663 -2.116 12.217 +1XP C18 C18 C CR6 0 -21.687 -1.230 12.942 +1XP O3 O3 O O 0 -22.521 -3.335 12.281 +1XP C19 C19 C CR16 0 -20.777 -1.851 13.806 +1XP C20 C20 C CR16 0 -21.619 0.166 12.841 +1XP C21 C21 C CR16 0 -19.842 -1.124 14.521 +1XP C22 C22 C CR16 0 -20.685 0.899 13.551 +1XP C23 C23 C CR6 0 -19.822 0.233 14.374 +1XP F1 F1 F F 0 -18.905 0.952 15.077 +1XP H1 H1 H H 0 -23.463 -5.560 9.319 +1XP H2 H2 H H 0 -26.703 -8.835 8.646 +1XP H3 H3 H H 0 -27.037 -4.518 7.307 +1XP H4 H4 H H 0 -27.868 -8.216 6.308 +1XP H5 H5 H H 0 -28.745 -6.916 6.075 +1XP H6 H6 H H 0 -28.798 -7.668 7.470 +1XP H7 H7 H H 0 -27.264 -2.583 6.265 +1XP H8 H8 H H 0 -25.701 -2.364 6.338 +1XP H9 H9 H H 0 -27.574 -1.843 8.406 +1XP H10 H10 H H 0 -26.652 -0.774 7.711 +1XP H12 H12 H H 0 -26.922 -2.558 10.513 +1XP H13 H13 H H 0 -26.502 -1.054 10.734 +1XP H14 H14 H H 0 -24.769 -0.071 9.228 +1XP H15 H15 H H 0 -24.155 -0.984 8.098 +1XP H16 H16 H H 0 -24.908 -3.333 11.315 +1XP H17 H17 H H 0 -25.483 -2.331 12.387 +1XP H18 H18 H H 0 -22.646 -0.727 9.914 +1XP H19 H19 H H 0 -22.979 -2.243 9.636 +1XP H20 H20 H H 0 -24.051 -0.656 11.746 +1XP H21 H21 H H 0 -20.792 -2.786 13.907 +1XP H22 H22 H H 0 -22.208 0.625 12.271 +1XP H23 H23 H H 0 -19.234 -1.554 15.098 +1XP H24 H24 H H 0 -20.646 1.837 13.471 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1XP C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CNO){1|C<2>,1|C<3>,1|H<1>} +1XP C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|Cl<1>,1|C<3>,1|H<1>} +1XP C3 C[6a](C[6a]C[6a]C)2(H){1|Cl<1>,1|C<3>,1|O<2>} +1XP C4 C(C[6a]C[6a]2)(NCH)(O) +1XP C5 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(H){1|C<2>,2|C<3>} +1XP O1 O(C[6a]C[6a]2)(CH3) +1XP C6 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CN){1|H<1>,2|C<3>} +1XP N1 N(CC[6a]O)(CCHH)(H) +1XP O2 O(CC[6a]N) +1XP C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(Cl){1|C<3>,1|H<1>,1|O<2>} +1XP C8 C(OC[6a])(H)3 +1XP C9 C(C[6a]C[6a]2)(N) +1XP C10 C(CN[6]HH)(NCH)(H)2 +1XP CL1 Cl(C[6a]C[6a]2) +1XP N2 N(CC[6a]) +1XP C11 C(N[6]C[6]2)(CHHN)(H)2 +1XP N3 N[6](C[6]C[6]HH)2(CCHH){1|C<4>,4|H<1>} +1XP C12 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,3|H<1>} +1XP C13 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,3|H<1>} +1XP C14 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +1XP C15 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +1XP C16 C[6](C[6]C[6]HH)2(CC[6a]O)(H){1|N<3>,4|H<1>} +1XP C17 C(C[6a]C[6a]2)(C[6]C[6]2H)(O) +1XP C18 C[6a](C[6a]C[6a]H)2(CC[6]O){1|C<3>,2|H<1>} +1XP O3 O(CC[6a]C[6]) +1XP C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|H<1>} +1XP C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|H<1>} +1XP C21 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +1XP C22 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +1XP C23 C[6a](C[6a]C[6a]H)2(F){1|C<3>,2|H<1>} +1XP F1 F(C[6a]C[6a]2) +1XP H1 H(C[6a]C[6a]2) +1XP H2 H(C[6a]C[6a]2) +1XP H3 H(NCC) +1XP H4 H(CHHO) +1XP H5 H(CHHO) +1XP H6 H(CHHO) +1XP H7 H(CCHN) +1XP H8 H(CCHN) +1XP H9 H(CN[6]CH) +1XP H10 H(CN[6]CH) +1XP H12 H(C[6]C[6]N[6]H) +1XP H13 H(C[6]C[6]N[6]H) +1XP H14 H(C[6]C[6]N[6]H) +1XP H15 H(C[6]C[6]N[6]H) +1XP H16 H(C[6]C[6]2H) +1XP H17 H(C[6]C[6]2H) +1XP H18 H(C[6]C[6]2H) +1XP H19 H(C[6]C[6]2H) +1XP H20 H(C[6]C[6]2C) +1XP H21 H(C[6a]C[6a]2) +1XP H22 H(C[6a]C[6a]2) +1XP H23 H(C[6a]C[6a]2) +1XP H24 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1XP O1 C8 SINGLE n 1.424 0.0117 1.424 0.0117 -1XP C2 O1 SINGLE n 1.365 0.0100 1.365 0.0100 -1XP C2 C5 DOUBLE y 1.391 0.0109 1.391 0.0109 -1XP C5 C7 SINGLE y 1.380 0.0128 1.380 0.0128 -1XP C1 C2 SINGLE y 1.405 0.0100 1.405 0.0100 -1XP C7 CL1 SINGLE n 1.738 0.0100 1.738 0.0100 -1XP N1 C10 SINGLE n 1.455 0.0100 1.455 0.0100 -1XP C4 N1 SINGLE n 1.340 0.0118 1.340 0.0118 -1XP C10 C11 SINGLE n 1.511 0.0100 1.511 0.0100 -1XP C6 C7 DOUBLE y 1.396 0.0100 1.396 0.0100 -1XP C1 C4 SINGLE n 1.492 0.0102 1.492 0.0102 -1XP C1 C3 DOUBLE y 1.388 0.0100 1.388 0.0100 -1XP C4 O2 DOUBLE n 1.230 0.0114 1.230 0.0114 -1XP C3 C6 SINGLE y 1.390 0.0116 1.390 0.0116 -1XP C6 C9 SINGLE n 1.446 0.0100 1.446 0.0100 -1XP C9 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -1XP C11 N3 SINGLE n 1.457 0.0100 1.457 0.0100 -1XP N3 C13 SINGLE n 1.452 0.0100 1.452 0.0100 -1XP C13 C15 SINGLE n 1.515 0.0100 1.515 0.0100 -1XP N3 C12 SINGLE n 1.452 0.0100 1.452 0.0100 -1XP C15 C16 SINGLE n 1.529 0.0111 1.529 0.0111 -1XP C12 C14 SINGLE n 1.515 0.0100 1.515 0.0100 -1XP C14 C16 SINGLE n 1.529 0.0111 1.529 0.0111 -1XP C16 C17 SINGLE n 1.513 0.0100 1.513 0.0100 -1XP C20 C22 DOUBLE y 1.384 0.0100 1.384 0.0100 -1XP C18 C20 SINGLE y 1.393 0.0112 1.393 0.0112 -1XP C22 C23 SINGLE y 1.368 0.0100 1.368 0.0100 -1XP C17 C18 SINGLE n 1.491 0.0135 1.491 0.0135 -1XP C17 O3 DOUBLE n 1.219 0.0140 1.219 0.0140 -1XP C18 C19 DOUBLE y 1.393 0.0112 1.393 0.0112 -1XP C23 F1 SINGLE n 1.361 0.0100 1.361 0.0100 -1XP C21 C23 DOUBLE y 1.368 0.0100 1.368 0.0100 -1XP C19 C21 SINGLE y 1.384 0.0100 1.384 0.0100 -1XP C3 H1 SINGLE n 1.082 0.0130 0.948 0.0147 -1XP C5 H2 SINGLE n 1.082 0.0130 0.938 0.0102 -1XP N1 H3 SINGLE n 1.016 0.0100 0.845 0.0200 -1XP C8 H4 SINGLE n 1.089 0.0100 0.971 0.0157 -1XP C8 H5 SINGLE n 1.089 0.0100 0.971 0.0157 -1XP C8 H6 SINGLE n 1.089 0.0100 0.971 0.0157 -1XP C10 H7 SINGLE n 1.089 0.0100 0.978 0.0100 -1XP C10 H8 SINGLE n 1.089 0.0100 0.978 0.0100 -1XP C11 H9 SINGLE n 1.089 0.0100 0.977 0.0152 -1XP C11 H10 SINGLE n 1.089 0.0100 0.977 0.0152 -1XP C12 H12 SINGLE n 1.089 0.0100 0.973 0.0129 -1XP C12 H13 SINGLE n 1.089 0.0100 0.973 0.0129 -1XP C13 H14 SINGLE n 1.089 0.0100 0.973 0.0129 -1XP C13 H15 SINGLE n 1.089 0.0100 0.973 0.0129 -1XP C14 H16 SINGLE n 1.089 0.0100 0.976 0.0107 -1XP C14 H17 SINGLE n 1.089 0.0100 0.976 0.0107 -1XP C15 H18 SINGLE n 1.089 0.0100 0.976 0.0107 -1XP C15 H19 SINGLE n 1.089 0.0100 0.976 0.0107 -1XP C16 H20 SINGLE n 1.089 0.0100 0.993 0.0103 -1XP C19 H21 SINGLE n 1.082 0.0130 0.941 0.0168 -1XP C20 H22 SINGLE n 1.082 0.0130 0.941 0.0168 -1XP C21 H23 SINGLE n 1.082 0.0130 0.941 0.0154 -1XP C22 H24 SINGLE n 1.082 0.0130 0.941 0.0154 +1XP O1 C8 SINGLE n 1.424 0.0142 1.424 0.0142 +1XP C2 O1 SINGLE n 1.365 0.0100 1.365 0.0100 +1XP C2 C5 DOUBLE y 1.394 0.0198 1.394 0.0198 +1XP C5 C7 SINGLE y 1.381 0.0135 1.381 0.0135 +1XP C1 C2 SINGLE y 1.409 0.0100 1.409 0.0100 +1XP C7 CL1 SINGLE n 1.737 0.0100 1.737 0.0100 +1XP N1 C10 SINGLE n 1.454 0.0100 1.454 0.0100 +1XP C4 N1 SINGLE n 1.337 0.0100 1.337 0.0100 +1XP C10 C11 SINGLE n 1.517 0.0143 1.517 0.0143 +1XP C6 C7 DOUBLE y 1.396 0.0100 1.396 0.0100 +1XP C1 C4 SINGLE n 1.494 0.0110 1.494 0.0110 +1XP C1 C3 DOUBLE y 1.390 0.0100 1.390 0.0100 +1XP C4 O2 DOUBLE n 1.230 0.0143 1.230 0.0143 +1XP C3 C6 SINGLE y 1.393 0.0100 1.393 0.0100 +1XP C6 C9 SINGLE n 1.445 0.0100 1.445 0.0100 +1XP C9 N2 TRIPLE n 1.143 0.0104 1.143 0.0104 +1XP C11 N3 SINGLE n 1.468 0.0199 1.468 0.0199 +1XP N3 C13 SINGLE n 1.452 0.0100 1.452 0.0100 +1XP C13 C15 SINGLE n 1.520 0.0100 1.520 0.0100 +1XP N3 C12 SINGLE n 1.452 0.0100 1.452 0.0100 +1XP C15 C16 SINGLE n 1.530 0.0100 1.530 0.0100 +1XP C12 C14 SINGLE n 1.520 0.0100 1.520 0.0100 +1XP C14 C16 SINGLE n 1.530 0.0100 1.530 0.0100 +1XP C16 C17 SINGLE n 1.513 0.0100 1.513 0.0100 +1XP C20 C22 DOUBLE y 1.384 0.0100 1.384 0.0100 +1XP C18 C20 SINGLE y 1.393 0.0100 1.393 0.0100 +1XP C22 C23 SINGLE y 1.368 0.0109 1.368 0.0109 +1XP C17 C18 SINGLE n 1.490 0.0100 1.490 0.0100 +1XP C17 O3 DOUBLE n 1.222 0.0142 1.222 0.0142 +1XP C18 C19 DOUBLE y 1.393 0.0100 1.393 0.0100 +1XP C23 F1 SINGLE n 1.361 0.0124 1.361 0.0124 +1XP C21 C23 DOUBLE y 1.368 0.0109 1.368 0.0109 +1XP C19 C21 SINGLE y 1.384 0.0100 1.384 0.0100 +1XP C3 H1 SINGLE n 1.085 0.0150 0.947 0.0149 +1XP C5 H2 SINGLE n 1.085 0.0150 0.937 0.0104 +1XP N1 H3 SINGLE n 1.013 0.0120 0.868 0.0200 +1XP C8 H4 SINGLE n 1.092 0.0100 0.971 0.0159 +1XP C8 H5 SINGLE n 1.092 0.0100 0.971 0.0159 +1XP C8 H6 SINGLE n 1.092 0.0100 0.971 0.0159 +1XP C10 H7 SINGLE n 1.092 0.0100 0.979 0.0175 +1XP C10 H8 SINGLE n 1.092 0.0100 0.979 0.0175 +1XP C11 H9 SINGLE n 1.092 0.0100 0.981 0.0117 +1XP C11 H10 SINGLE n 1.092 0.0100 0.981 0.0117 +1XP C12 H12 SINGLE n 1.092 0.0100 0.973 0.0187 +1XP C12 H13 SINGLE n 1.092 0.0100 0.973 0.0187 +1XP C13 H14 SINGLE n 1.092 0.0100 0.973 0.0187 +1XP C13 H15 SINGLE n 1.092 0.0100 0.973 0.0187 +1XP C14 H16 SINGLE n 1.092 0.0100 0.975 0.0100 +1XP C14 H17 SINGLE n 1.092 0.0100 0.975 0.0100 +1XP C15 H18 SINGLE n 1.092 0.0100 0.975 0.0100 +1XP C15 H19 SINGLE n 1.092 0.0100 0.975 0.0100 +1XP C16 H20 SINGLE n 1.092 0.0100 0.993 0.0103 +1XP C19 H21 SINGLE n 1.085 0.0150 0.942 0.0169 +1XP C20 H22 SINGLE n 1.085 0.0150 0.942 0.0169 +1XP C21 H23 SINGLE n 1.085 0.0150 0.942 0.0161 +1XP C22 H24 SINGLE n 1.085 0.0150 0.942 0.0161 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -148,104 +208,105 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1XP C2 C1 C4 123.584 1.50 -1XP C2 C1 C3 118.874 1.50 -1XP C4 C1 C3 117.542 2.84 -1XP O1 C2 C5 121.778 3.00 -1XP O1 C2 C1 117.733 1.50 -1XP C5 C2 C1 120.489 1.50 -1XP C1 C3 C6 120.352 1.50 -1XP C1 C3 H1 119.008 1.50 -1XP C6 C3 H1 120.639 1.50 -1XP N1 C4 C1 116.993 1.50 -1XP N1 C4 O2 122.564 1.50 -1XP C1 C4 O2 120.443 1.50 -1XP C2 C5 C7 119.683 1.50 -1XP C2 C5 H2 120.066 1.50 -1XP C7 C5 H2 120.251 1.50 -1XP C8 O1 C2 118.009 1.50 -1XP C7 C6 C3 120.265 1.50 -1XP C7 C6 C9 120.423 1.50 -1XP C3 C6 C9 119.312 1.50 -1XP C10 N1 C4 122.124 1.50 -1XP C10 N1 H3 116.905 3.00 -1XP C4 N1 H3 117.616 3.00 -1XP C5 C7 CL1 118.382 1.50 -1XP C5 C7 C6 120.336 1.50 -1XP CL1 C7 C6 121.282 1.50 -1XP O1 C8 H4 109.428 1.50 -1XP O1 C8 H5 109.428 1.50 -1XP O1 C8 H6 109.428 1.50 -1XP H4 C8 H5 109.509 1.50 -1XP H4 C8 H6 109.509 1.50 -1XP H5 C8 H6 109.509 1.50 -1XP C6 C9 N2 177.968 1.50 -1XP N1 C10 C11 111.356 1.81 -1XP N1 C10 H7 108.846 1.50 -1XP N1 C10 H8 108.846 1.50 -1XP C11 C10 H7 109.519 1.50 -1XP C11 C10 H8 109.519 1.50 -1XP H7 C10 H8 107.996 1.50 -1XP C10 C11 N3 112.109 1.50 -1XP C10 C11 H9 109.198 1.50 -1XP C10 C11 H10 109.198 1.50 -1XP N3 C11 H9 109.229 1.50 -1XP N3 C11 H10 109.229 1.50 -1XP H9 C11 H10 108.078 1.50 -1XP C11 N3 C13 111.400 1.53 -1XP C11 N3 C12 111.400 1.53 -1XP C13 N3 C12 109.788 1.50 -1XP N3 C12 C14 111.082 1.50 -1XP N3 C12 H12 109.353 1.50 -1XP N3 C12 H13 109.353 1.50 -1XP C14 C12 H12 109.668 1.50 -1XP C14 C12 H13 109.668 1.50 -1XP H12 C12 H13 108.159 1.50 -1XP N3 C13 C15 111.082 1.50 -1XP N3 C13 H14 109.353 1.50 -1XP N3 C13 H15 109.353 1.50 -1XP C15 C13 H14 109.668 1.50 -1XP C15 C13 H15 109.668 1.50 -1XP H14 C13 H15 108.159 1.50 -1XP C12 C14 C16 111.231 1.50 -1XP C12 C14 H16 109.101 1.50 -1XP C12 C14 H17 109.101 1.50 -1XP C16 C14 H16 109.320 1.50 -1XP C16 C14 H17 109.320 1.50 -1XP H16 C14 H17 107.890 1.50 -1XP C13 C15 C16 111.231 1.50 -1XP C13 C15 H18 109.101 1.50 -1XP C13 C15 H19 109.101 1.50 -1XP C16 C15 H18 109.320 1.50 -1XP C16 C15 H19 109.320 1.50 -1XP H18 C15 H19 107.890 1.50 -1XP C15 C16 C14 110.554 1.50 -1XP C15 C16 C17 110.311 1.89 -1XP C15 C16 H20 107.687 1.74 -1XP C14 C16 C17 110.311 1.89 -1XP C14 C16 H20 107.687 1.74 -1XP C17 C16 H20 108.684 1.50 -1XP C16 C17 C18 120.192 1.50 -1XP C16 C17 O3 120.107 1.50 -1XP C18 C17 O3 119.700 1.50 -1XP C20 C18 C17 120.477 2.71 -1XP C20 C18 C19 119.046 1.50 -1XP C17 C18 C19 120.477 2.71 -1XP C18 C19 C21 120.722 1.50 -1XP C18 C19 H21 119.782 1.50 -1XP C21 C19 H21 119.505 1.50 -1XP C22 C20 C18 120.722 1.50 -1XP C22 C20 H22 119.505 1.50 -1XP C18 C20 H22 119.782 1.50 -1XP C23 C21 C19 118.252 1.50 -1XP C23 C21 H23 120.804 1.50 -1XP C19 C21 H23 120.944 1.50 -1XP C20 C22 C23 118.252 1.50 -1XP C20 C22 H24 120.944 1.50 -1XP C23 C22 H24 120.804 1.50 -1XP C22 C23 F1 118.505 1.50 -1XP C22 C23 C21 122.990 1.50 -1XP F1 C23 C21 118.505 1.50 +1XP C2 C1 C4 124.858 2.56 +1XP C2 C1 C3 117.809 1.50 +1XP C4 C1 C3 117.334 3.00 +1XP O1 C2 C5 121.890 3.00 +1XP O1 C2 C1 117.823 1.50 +1XP C5 C2 C1 120.287 2.35 +1XP C1 C3 C6 121.241 1.50 +1XP C1 C3 H1 118.716 1.50 +1XP C6 C3 H1 120.043 1.50 +1XP N1 C4 C1 118.037 1.57 +1XP N1 C4 O2 121.942 1.50 +1XP C1 C4 O2 120.021 1.50 +1XP C2 C5 C7 120.120 1.50 +1XP C2 C5 H2 119.845 1.50 +1XP C7 C5 H2 120.034 1.50 +1XP C8 O1 C2 117.934 2.75 +1XP C7 C6 C3 119.748 1.50 +1XP C7 C6 C9 120.604 1.50 +1XP C3 C6 C9 119.648 1.50 +1XP C10 N1 C4 122.887 1.50 +1XP C10 N1 H3 117.923 1.50 +1XP C4 N1 H3 119.190 3.00 +1XP C5 C7 CL1 117.873 1.93 +1XP C5 C7 C6 120.795 1.61 +1XP CL1 C7 C6 121.332 1.50 +1XP O1 C8 H4 109.437 1.50 +1XP O1 C8 H5 109.437 1.50 +1XP O1 C8 H6 109.437 1.50 +1XP H4 C8 H5 109.501 1.55 +1XP H4 C8 H6 109.501 1.55 +1XP H5 C8 H6 109.501 1.55 +1XP C6 C9 N2 180.000 3.00 +1XP N1 C10 C11 111.237 1.50 +1XP N1 C10 H7 109.392 1.50 +1XP N1 C10 H8 109.392 1.50 +1XP C11 C10 H7 109.402 1.50 +1XP C11 C10 H8 109.402 1.50 +1XP H7 C10 H8 107.951 1.50 +1XP C10 C11 N3 112.410 1.50 +1XP C10 C11 H9 109.111 1.50 +1XP C10 C11 H10 109.111 1.50 +1XP N3 C11 H9 109.181 1.50 +1XP N3 C11 H10 109.181 1.50 +1XP H9 C11 H10 107.858 2.42 +1XP C11 N3 C13 111.530 1.62 +1XP C11 N3 C12 111.530 1.62 +1XP C13 N3 C12 110.011 1.67 +1XP N3 C12 C14 111.230 1.50 +1XP N3 C12 H12 109.222 1.50 +1XP N3 C12 H13 109.222 1.50 +1XP C14 C12 H12 109.691 1.50 +1XP C14 C12 H13 109.691 1.50 +1XP H12 C12 H13 108.220 1.50 +1XP N3 C13 C15 111.230 1.50 +1XP N3 C13 H14 109.222 1.50 +1XP N3 C13 H15 109.222 1.50 +1XP C15 C13 H14 109.691 1.50 +1XP C15 C13 H15 109.691 1.50 +1XP H14 C13 H15 108.220 1.50 +1XP C12 C14 C16 111.057 1.50 +1XP C12 C14 H16 109.170 1.50 +1XP C12 C14 H17 109.170 1.50 +1XP C16 C14 H16 109.329 1.50 +1XP C16 C14 H17 109.329 1.50 +1XP H16 C14 H17 107.941 1.50 +1XP C13 C15 C16 111.057 1.50 +1XP C13 C15 H18 109.170 1.50 +1XP C13 C15 H19 109.170 1.50 +1XP C16 C15 H18 109.329 1.50 +1XP C16 C15 H19 109.329 1.50 +1XP H18 C15 H19 107.941 1.50 +1XP C15 C16 C14 110.343 1.50 +1XP C15 C16 C17 110.311 3.00 +1XP C15 C16 H20 107.830 1.66 +1XP C14 C16 C17 110.311 3.00 +1XP C14 C16 H20 107.830 1.66 +1XP C17 C16 H20 108.684 1.50 +1XP C16 C17 C18 120.152 1.50 +1XP C16 C17 O3 120.067 1.50 +1XP C18 C17 O3 119.782 1.50 +1XP C20 C18 C17 120.545 3.00 +1XP C20 C18 C19 118.910 1.50 +1XP C17 C18 C19 120.545 3.00 +1XP C18 C19 C21 120.828 1.50 +1XP C18 C19 H21 119.731 1.50 +1XP C21 C19 H21 119.440 1.50 +1XP C22 C20 C18 120.828 1.50 +1XP C22 C20 H22 119.440 1.50 +1XP C18 C20 H22 119.731 1.50 +1XP C23 C21 C19 118.251 1.50 +1XP C23 C21 H23 120.814 1.50 +1XP C19 C21 H23 120.937 1.50 +1XP C20 C22 C23 118.251 1.50 +1XP C20 C22 H24 120.937 1.50 +1XP C23 C22 H24 120.814 1.50 +1XP C22 C23 F1 118.537 1.50 +1XP C22 C23 C21 122.926 1.50 +1XP F1 C23 C21 118.537 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -256,34 +317,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1XP const_24 C4 C1 C2 O1 0.000 10.0 2 -1XP const_43 C4 C1 C3 C6 180.000 10.0 2 -1XP sp2_sp2_7 C2 C1 C4 N1 180.000 5.0 2 -1XP sp3_sp3_47 N1 C10 C11 N3 180.000 10.0 3 -1XP sp3_sp3_57 C10 C11 N3 C13 -60.000 10.0 3 -1XP sp3_sp3_63 C14 C12 N3 C11 -60.000 10.0 3 -1XP sp3_sp3_2 C15 C13 N3 C11 180.000 10.0 3 -1XP sp3_sp3_34 N3 C12 C14 C16 60.000 10.0 3 -1XP sp3_sp3_7 N3 C13 C15 C16 -60.000 10.0 3 -1XP sp3_sp3_26 C12 C14 C16 C17 60.000 10.0 3 -1XP const_27 O1 C2 C5 C7 180.000 10.0 2 -1XP sp2_sp2_1 C5 C2 O1 C8 180.000 5.0 2 -1XP sp3_sp3_18 C13 C15 C16 C17 -60.000 10.0 3 -1XP sp2_sp3_11 O3 C17 C16 C15 -60.000 10.0 6 -1XP sp2_sp2_13 O3 C17 C18 C20 0.000 5.0 2 -1XP const_47 C17 C18 C19 C21 180.000 10.0 2 -1XP const_sp2_sp2_3 C17 C18 C20 C22 180.000 5.0 2 -1XP const_17 C18 C19 C21 C23 0.000 10.0 2 -1XP const_sp2_sp2_5 C18 C20 C22 C23 0.000 5.0 2 -1XP const_14 C19 C21 C23 F1 180.000 10.0 2 -1XP const_10 C20 C22 C23 F1 180.000 10.0 2 -1XP const_38 C1 C3 C6 C9 180.000 10.0 2 -1XP sp2_sp2_5 O2 C4 N1 C10 0.000 5.0 2 -1XP const_30 C2 C5 C7 CL1 180.000 10.0 2 -1XP sp3_sp3_44 H4 C8 O1 C2 -60.000 10.0 3 -1XP other_tor_1 N2 C9 C6 C7 90.000 10.0 1 -1XP const_36 C9 C6 C7 CL1 0.000 10.0 2 -1XP sp2_sp3_2 C4 N1 C10 C11 120.000 10.0 6 +1XP const_0 C4 C1 C2 O1 0.000 0.0 1 +1XP const_1 C4 C1 C3 C6 180.000 0.0 1 +1XP sp2_sp2_1 C2 C1 C4 N1 180.000 5.0 2 +1XP sp3_sp3_1 N1 C10 C11 N3 180.000 10.0 3 +1XP sp3_sp3_2 C10 C11 N3 C13 -60.000 10.0 3 +1XP sp3_sp3_3 C14 C12 N3 C11 -60.000 10.0 3 +1XP sp3_sp3_4 C15 C13 N3 C11 180.000 10.0 3 +1XP sp3_sp3_5 N3 C12 C14 C16 60.000 10.0 3 +1XP sp3_sp3_6 N3 C13 C15 C16 -60.000 10.0 3 +1XP sp3_sp3_7 C12 C14 C16 C17 60.000 10.0 3 +1XP const_2 O1 C2 C5 C7 180.000 0.0 1 +1XP sp2_sp2_2 C5 C2 O1 C8 180.000 5.0 2 +1XP sp3_sp3_8 C13 C15 C16 C17 -60.000 10.0 3 +1XP sp2_sp3_1 O3 C17 C16 C15 -60.000 20.0 6 +1XP sp2_sp2_3 O3 C17 C18 C20 0.000 5.0 2 +1XP const_3 C17 C18 C19 C21 180.000 0.0 1 +1XP const_4 C17 C18 C20 C22 180.000 0.0 1 +1XP const_5 C18 C19 C21 C23 0.000 0.0 1 +1XP const_6 C18 C20 C22 C23 0.000 0.0 1 +1XP const_7 C19 C21 C23 F1 180.000 0.0 1 +1XP const_8 C20 C22 C23 F1 180.000 0.0 1 +1XP const_9 C1 C3 C6 C9 180.000 0.0 1 +1XP sp2_sp2_4 O2 C4 N1 C10 0.000 5.0 2 +1XP const_10 C2 C5 C7 CL1 180.000 0.0 1 +1XP sp2_sp3_2 H4 C8 O1 C2 -60.000 20.0 3 +1XP const_11 C9 C6 C7 CL1 0.000 0.0 1 +1XP sp2_sp3_3 C4 N1 C10 C11 120.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -292,64 +353,95 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1XP chir_1 N3 C11 C13 C12 both -1XP chir_2 C16 C17 C15 C14 both +1XP chir_1 N3 C11 C13 C12 both +1XP chir_2 C16 C17 C15 C14 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1XP plan-1 C1 0.020 -1XP plan-1 C2 0.020 -1XP plan-1 C3 0.020 -1XP plan-1 C4 0.020 -1XP plan-1 C5 0.020 -1XP plan-1 C6 0.020 -1XP plan-1 C7 0.020 -1XP plan-1 C9 0.020 -1XP plan-1 CL1 0.020 -1XP plan-1 H1 0.020 -1XP plan-1 H2 0.020 -1XP plan-1 O1 0.020 -1XP plan-2 C17 0.020 -1XP plan-2 C18 0.020 -1XP plan-2 C19 0.020 -1XP plan-2 C20 0.020 -1XP plan-2 C21 0.020 -1XP plan-2 C22 0.020 -1XP plan-2 C23 0.020 -1XP plan-2 F1 0.020 -1XP plan-2 H21 0.020 -1XP plan-2 H22 0.020 -1XP plan-2 H23 0.020 -1XP plan-2 H24 0.020 -1XP plan-3 C1 0.020 -1XP plan-3 C4 0.020 -1XP plan-3 N1 0.020 -1XP plan-3 O2 0.020 -1XP plan-4 C16 0.020 -1XP plan-4 C17 0.020 -1XP plan-4 C18 0.020 -1XP plan-4 O3 0.020 +1XP plan-1 C1 0.020 +1XP plan-1 C2 0.020 +1XP plan-1 C3 0.020 +1XP plan-1 C4 0.020 +1XP plan-1 C5 0.020 +1XP plan-1 C6 0.020 +1XP plan-1 C7 0.020 +1XP plan-1 C9 0.020 +1XP plan-1 CL1 0.020 +1XP plan-1 H1 0.020 +1XP plan-1 H2 0.020 +1XP plan-1 O1 0.020 +1XP plan-2 C17 0.020 +1XP plan-2 C18 0.020 +1XP plan-2 C19 0.020 +1XP plan-2 C20 0.020 +1XP plan-2 C21 0.020 +1XP plan-2 C22 0.020 +1XP plan-2 C23 0.020 +1XP plan-2 F1 0.020 +1XP plan-2 H21 0.020 +1XP plan-2 H22 0.020 +1XP plan-2 H23 0.020 +1XP plan-2 H24 0.020 +1XP plan-3 C1 0.020 +1XP plan-3 C4 0.020 +1XP plan-3 N1 0.020 +1XP plan-3 O2 0.020 +1XP plan-4 C10 0.020 +1XP plan-4 C4 0.020 +1XP plan-4 H3 0.020 +1XP plan-4 N1 0.020 +1XP plan-5 C16 0.020 +1XP plan-5 C17 0.020 +1XP plan-5 C18 0.020 +1XP plan-5 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1XP ring-1 C1 YES +1XP ring-1 C2 YES +1XP ring-1 C3 YES +1XP ring-1 C5 YES +1XP ring-1 C6 YES +1XP ring-1 C7 YES +1XP ring-2 N3 NO +1XP ring-2 C12 NO +1XP ring-2 C13 NO +1XP ring-2 C14 NO +1XP ring-2 C15 NO +1XP ring-2 C16 NO +1XP ring-3 C18 YES +1XP ring-3 C19 YES +1XP ring-3 C20 YES +1XP ring-3 C21 YES +1XP ring-3 C22 YES +1XP ring-3 C23 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1XP SMILES ACDLabs 12.01 Fc1ccc(cc1)C(=O)C3CCN(CCNC(=O)c2cc(C#N)c(Cl)cc2OC)CC3 -1XP InChI InChI 1.03 InChI=1S/C23H23ClFN3O3/c1-31-21-13-20(24)17(14-26)12-19(21)23(30)27-8-11-28-9-6-16(7-10-28)22(29)15-2-4-18(25)5-3-15/h2-5,12-13,16H,6-11H2,1H3,(H,27,30) -1XP InChIKey InChI 1.03 LTVIGJUDBNCHPV-UHFFFAOYSA-N -1XP SMILES_CANONICAL CACTVS 3.385 COc1cc(Cl)c(cc1C(=O)NCCN2CCC(CC2)C(=O)c3ccc(F)cc3)C#N -1XP SMILES CACTVS 3.385 COc1cc(Cl)c(cc1C(=O)NCCN2CCC(CC2)C(=O)c3ccc(F)cc3)C#N -1XP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 COc1cc(c(cc1C(=O)NCCN2CCC(CC2)C(=O)c3ccc(cc3)F)C#N)Cl -1XP SMILES "OpenEye OEToolkits" 1.7.6 COc1cc(c(cc1C(=O)NCCN2CCC(CC2)C(=O)c3ccc(cc3)F)C#N)Cl +1XP SMILES ACDLabs 12.01 "Fc1ccc(cc1)C(=O)C3CCN(CCNC(=O)c2cc(C#N)c(Cl)cc2OC)CC3" +1XP InChI InChI 1.03 "InChI=1S/C23H23ClFN3O3/c1-31-21-13-20(24)17(14-26)12-19(21)23(30)27-8-11-28-9-6-16(7-10-28)22(29)15-2-4-18(25)5-3-15/h2-5,12-13,16H,6-11H2,1H3,(H,27,30)" +1XP InChIKey InChI 1.03 LTVIGJUDBNCHPV-UHFFFAOYSA-N +1XP SMILES_CANONICAL CACTVS 3.385 "COc1cc(Cl)c(cc1C(=O)NCCN2CCC(CC2)C(=O)c3ccc(F)cc3)C#N" +1XP SMILES CACTVS 3.385 "COc1cc(Cl)c(cc1C(=O)NCCN2CCC(CC2)C(=O)c3ccc(F)cc3)C#N" +1XP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cc(c(cc1C(=O)NCCN2CCC(CC2)C(=O)c3ccc(cc3)F)C#N)Cl" +1XP SMILES "OpenEye OEToolkits" 1.7.6 "COc1cc(c(cc1C(=O)NCCN2CCC(CC2)C(=O)c3ccc(cc3)F)C#N)Cl" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1XP acedrg 243 "dictionary generator" -1XP acedrg_database 11 "data source" -1XP rdkit 2017.03.2 "Chemoinformatics tool" -1XP refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1XP acedrg 326 "dictionary generator" +1XP acedrg_database 12 "data source" +1XP rdkit 2023.03.3 "Chemoinformatics tool" +1XP servalcat 0.4.120 'optimization tool' diff --git a/1/1YV.cif b/1/1YV.cif index ef70a8fff..ae79c46a7 100644 --- a/1/1YV.cif +++ b/1/1YV.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,122 +7,175 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1YV 1YV "N-[(2R)-2-(4'-cyanobiphenyl-4-yl)propyl]propane-2-sulfonamide" NON-POLYMER 46 24 . -# +1YV 1YV "N-[(2R)-2-(4'-cyanobiphenyl-4-yl)propyl]propane-2-sulfonamide" NON-POLYMER 46 24 . + data_comp_1YV -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1YV O23 O O 0 56.089 76.940 55.829 -1YV S24 S S3 0 55.244 77.938 56.409 -1YV O22 O O 0 55.578 78.500 57.682 -1YV C18 C CH1 0 53.608 77.199 56.583 -1YV C2 C CH3 0 53.665 76.024 57.547 -1YV C1 C CH3 0 52.599 78.250 57.020 -1YV N21 N NT1 0 55.111 79.154 55.355 -1YV C12 C CH2 0 54.883 78.835 53.938 -1YV C19 C CH1 0 54.570 80.077 53.095 -1YV C3 C CH3 0 54.092 79.671 51.702 -1YV C17 C CR6 0 55.750 81.037 53.024 -1YV C10 C CR16 0 55.634 82.353 53.474 -1YV C11 C CR16 0 56.977 80.627 52.505 -1YV C9 C CR16 0 58.053 81.503 52.444 -1YV C16 C CR6 0 57.942 82.819 52.891 -1YV C8 C CR16 0 56.712 83.225 53.407 -1YV C15 C CR6 0 59.096 83.754 52.823 -1YV C6 C CR16 0 59.460 84.531 53.926 -1YV C7 C CR16 0 59.853 83.885 51.657 -1YV C5 C CR16 0 60.929 84.753 51.589 -1YV C14 C CR6 0 61.272 85.516 52.698 -1YV C4 C CR16 0 60.534 85.403 53.870 -1YV C13 C CSP 0 62.390 86.423 52.634 -1YV N20 N NSP 0 63.287 87.141 52.621 -1YV H1 H H 0 53.326 76.855 55.700 -1YV H2 H H 0 52.774 75.647 57.652 -1YV H3 H H 0 53.991 76.330 58.412 -1YV H4 H H 0 54.266 75.345 57.196 -1YV H5 H H 0 52.557 78.957 56.353 -1YV H6 H H 0 52.872 78.627 57.875 -1YV H7 H H 0 51.722 77.839 57.113 -1YV H8 H H 0 55.693 79.741 55.517 -1YV H9 H H 0 54.134 78.202 53.873 -1YV H10 H H 0 55.678 78.384 53.580 -1YV H11 H H 0 53.820 80.554 53.538 -1YV H12 H H 0 54.089 80.449 51.118 -1YV H13 H H 0 53.190 79.309 51.762 -1YV H14 H H 0 54.688 78.995 51.338 -1YV H15 H H 0 54.814 82.654 53.828 -1YV H16 H H 0 57.079 79.742 52.196 -1YV H17 H H 0 58.873 81.202 52.090 -1YV H18 H H 0 56.610 84.109 53.718 -1YV H19 H H 0 58.961 84.460 54.730 -1YV H20 H H 0 59.625 83.367 50.894 -1YV H21 H H 0 61.423 84.824 50.791 -1YV H22 H H 0 60.759 85.916 54.626 +1YV O23 O23 O O 0 56.094 76.834 55.809 +1YV S24 S24 S S3 0 55.278 77.876 56.358 +1YV O22 O22 O O 0 55.661 78.480 57.598 +1YV C18 C18 C CH1 0 53.655 77.107 56.658 +1YV C2 C2 C CH3 0 53.764 75.998 57.714 +1YV C1 C1 C CH3 0 52.597 78.164 57.001 +1YV N21 N21 N N31 0 55.150 79.062 55.260 +1YV C12 C12 C CH2 0 54.810 78.808 53.849 +1YV C19 C19 C CH1 0 54.505 80.114 53.095 +1YV C3 C3 C CH3 0 53.835 79.858 51.734 +1YV C17 C17 C CR6 0 55.708 81.055 53.023 +1YV C10 C10 C CR16 0 55.689 82.286 53.665 +1YV C11 C11 C CR16 0 56.857 80.732 52.309 +1YV C9 C9 C CR16 0 57.935 81.599 52.239 +1YV C16 C16 C CR6 0 57.943 82.829 52.911 +1YV C8 C8 C CR16 0 56.766 83.154 53.600 +1YV C15 C15 C CR6 0 59.103 83.787 52.823 +1YV C6 C6 C CR16 0 59.363 84.723 53.834 +1YV C7 C7 C CR16 0 60.028 83.741 51.770 +1YV C5 C5 C CR16 0 61.099 84.610 51.695 +1YV C14 C14 C CR6 0 61.309 85.537 52.702 +1YV C4 C4 C CR16 0 60.434 85.592 53.773 +1YV C13 C13 C CSP 0 62.431 86.438 52.635 +1YV N20 N20 N NSP 0 63.321 87.153 52.581 +1YV H1 H1 H H 0 53.391 76.682 55.801 +1YV H2 H2 H H 0 52.898 75.571 57.832 +1YV H3 H3 H H 0 54.054 76.381 58.560 +1YV H4 H4 H H 0 54.412 75.336 57.421 +1YV H5 H5 H H 0 52.845 78.619 57.825 +1YV H6 H6 H H 0 51.730 77.737 57.115 +1YV H7 H7 H H 0 52.544 78.813 56.280 +1YV H8 H8 H H 0 54.841 79.776 55.614 +1YV H9 H9 H H 0 55.561 78.342 53.418 +1YV H10 H10 H H 0 54.029 78.211 53.814 +1YV H11 H11 H H 0 53.821 80.581 53.636 +1YV H12 H12 H H 0 52.996 79.384 51.866 +1YV H13 H13 H H 0 54.424 79.324 51.174 +1YV H14 H14 H H 0 53.659 80.708 51.296 +1YV H15 H15 H H 0 54.923 82.540 54.155 +1YV H16 H16 H H 0 56.905 79.902 51.860 +1YV H17 H17 H H 0 58.697 81.326 51.757 +1YV H18 H18 H H 0 56.705 83.977 54.055 +1YV H19 H19 H H 0 58.780 84.781 54.577 +1YV H20 H20 H H 0 59.899 83.128 51.062 +1YV H21 H21 H H 0 61.688 84.564 50.960 +1YV H22 H22 H H 0 60.568 86.219 54.465 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1YV O23 O(SCNO) +1YV S24 S(CCCH)(NCH)(O)2 +1YV O22 O(SCNO) +1YV C18 C(SNOO)(CH3)2(H) +1YV C2 C(CCHS)(H)3 +1YV C1 C(CCHS)(H)3 +1YV N21 N(CCHH)(SCOO)(H) +1YV C12 C(CC[6a]CH)(NHS)(H)2 +1YV C19 C(C[6a]C[6a]2)(CHHN)(CH3)(H) +1YV C3 C(CC[6a]CH)(H)3 +1YV C17 C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>} +1YV C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +1YV C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +1YV C9 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +1YV C16 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +1YV C8 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +1YV C15 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +1YV C6 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +1YV C7 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +1YV C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +1YV C14 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +1YV C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +1YV C13 C(C[6a]C[6a]2)(N) +1YV N20 N(CC[6a]) +1YV H1 H(CCCS) +1YV H2 H(CCHH) +1YV H3 H(CCHH) +1YV H4 H(CCHH) +1YV H5 H(CCHH) +1YV H6 H(CCHH) +1YV H7 H(CCHH) +1YV H8 H(NCS) +1YV H9 H(CCHN) +1YV H10 H(CCHN) +1YV H11 H(CC[6a]CC) +1YV H12 H(CCHH) +1YV H13 H(CCHH) +1YV H14 H(CCHH) +1YV H15 H(C[6a]C[6a]2) +1YV H16 H(C[6a]C[6a]2) +1YV H17 H(C[6a]C[6a]2) +1YV H18 H(C[6a]C[6a]2) +1YV H19 H(C[6a]C[6a]2) +1YV H20 H(C[6a]C[6a]2) +1YV H21 H(C[6a]C[6a]2) +1YV H22 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1YV C19 C3 SINGLE n 1.527 0.0115 1.527 0.0115 -1YV C7 C5 DOUBLE y 1.381 0.0100 1.381 0.0100 -1YV C15 C7 SINGLE y 1.393 0.0100 1.393 0.0100 -1YV C5 C14 SINGLE y 1.386 0.0109 1.386 0.0109 -1YV C9 C16 DOUBLE y 1.391 0.0104 1.391 0.0104 -1YV C11 C9 SINGLE y 1.385 0.0100 1.385 0.0100 -1YV C16 C15 SINGLE n 1.486 0.0100 1.486 0.0100 -1YV C16 C8 SINGLE y 1.391 0.0104 1.391 0.0104 -1YV C15 C6 DOUBLE y 1.393 0.0100 1.393 0.0100 -1YV C17 C11 DOUBLE y 1.390 0.0100 1.390 0.0100 -1YV C17 C10 SINGLE y 1.390 0.0100 1.390 0.0100 -1YV C19 C17 SINGLE n 1.520 0.0100 1.520 0.0100 -1YV C10 C8 DOUBLE y 1.385 0.0100 1.385 0.0100 -1YV C12 C19 SINGLE n 1.532 0.0100 1.532 0.0100 -1YV C14 C13 SINGLE n 1.441 0.0112 1.441 0.0112 -1YV C14 C4 DOUBLE y 1.386 0.0109 1.386 0.0109 -1YV C13 N20 TRIPLE n 1.149 0.0200 1.149 0.0200 -1YV C6 C4 SINGLE y 1.381 0.0100 1.381 0.0100 -1YV N21 C12 SINGLE n 1.468 0.0120 1.468 0.0120 -1YV O23 S24 DOUBLE n 1.430 0.0100 1.430 0.0100 -1YV S24 N21 SINGLE n 1.614 0.0112 1.614 0.0112 -1YV S24 C18 SINGLE n 1.806 0.0200 1.806 0.0200 -1YV S24 O22 DOUBLE n 1.430 0.0100 1.430 0.0100 -1YV C18 C2 SINGLE n 1.522 0.0129 1.522 0.0129 -1YV C18 C1 SINGLE n 1.522 0.0129 1.522 0.0129 -1YV C18 H1 SINGLE n 1.089 0.0100 0.988 0.0188 -1YV C2 H2 SINGLE n 1.089 0.0100 0.973 0.0146 -1YV C2 H3 SINGLE n 1.089 0.0100 0.973 0.0146 -1YV C2 H4 SINGLE n 1.089 0.0100 0.973 0.0146 -1YV C1 H5 SINGLE n 1.089 0.0100 0.973 0.0146 -1YV C1 H6 SINGLE n 1.089 0.0100 0.973 0.0146 -1YV C1 H7 SINGLE n 1.089 0.0100 0.973 0.0146 -1YV N21 H8 SINGLE n 1.036 0.0160 0.844 0.0200 -1YV C12 H9 SINGLE n 1.089 0.0100 0.982 0.0143 -1YV C12 H10 SINGLE n 1.089 0.0100 0.982 0.0143 -1YV C19 H11 SINGLE n 1.089 0.0100 0.993 0.0142 -1YV C3 H12 SINGLE n 1.089 0.0100 0.973 0.0141 -1YV C3 H13 SINGLE n 1.089 0.0100 0.973 0.0141 -1YV C3 H14 SINGLE n 1.089 0.0100 0.973 0.0141 -1YV C10 H15 SINGLE n 1.082 0.0130 0.943 0.0173 -1YV C11 H16 SINGLE n 1.082 0.0130 0.943 0.0173 -1YV C9 H17 SINGLE n 1.082 0.0130 0.943 0.0170 -1YV C8 H18 SINGLE n 1.082 0.0130 0.943 0.0170 -1YV C6 H19 SINGLE n 1.082 0.0130 0.949 0.0126 -1YV C7 H20 SINGLE n 1.082 0.0130 0.949 0.0126 -1YV C5 H21 SINGLE n 1.082 0.0130 0.941 0.0168 -1YV C4 H22 SINGLE n 1.082 0.0130 0.941 0.0168 +1YV C19 C3 SINGLE n 1.521 0.0200 1.521 0.0200 +1YV C7 C5 DOUBLE y 1.381 0.0100 1.381 0.0100 +1YV C15 C7 SINGLE y 1.394 0.0100 1.394 0.0100 +1YV C5 C14 SINGLE y 1.388 0.0115 1.388 0.0115 +1YV C9 C16 DOUBLE y 1.393 0.0121 1.393 0.0121 +1YV C11 C9 SINGLE y 1.385 0.0100 1.385 0.0100 +1YV C16 C15 SINGLE n 1.486 0.0108 1.486 0.0108 +1YV C16 C8 SINGLE y 1.393 0.0121 1.393 0.0121 +1YV C15 C6 DOUBLE y 1.394 0.0100 1.394 0.0100 +1YV C17 C11 DOUBLE y 1.387 0.0120 1.387 0.0120 +1YV C17 C10 SINGLE y 1.387 0.0120 1.387 0.0120 +1YV C19 C17 SINGLE n 1.520 0.0100 1.520 0.0100 +1YV C10 C8 DOUBLE y 1.385 0.0100 1.385 0.0100 +1YV C12 C19 SINGLE n 1.532 0.0100 1.532 0.0100 +1YV C14 C13 SINGLE n 1.440 0.0107 1.440 0.0107 +1YV C14 C4 DOUBLE y 1.388 0.0115 1.388 0.0115 +1YV C13 N20 TRIPLE n 1.143 0.0104 1.143 0.0104 +1YV C6 C4 SINGLE y 1.381 0.0100 1.381 0.0100 +1YV N21 C12 SINGLE n 1.468 0.0100 1.468 0.0100 +1YV O23 S24 DOUBLE n 1.431 0.0116 1.431 0.0116 +1YV S24 N21 SINGLE n 1.609 0.0200 1.609 0.0200 +1YV S24 C18 SINGLE n 1.804 0.0200 1.804 0.0200 +1YV S24 O22 DOUBLE n 1.431 0.0116 1.431 0.0116 +1YV C18 C2 SINGLE n 1.526 0.0167 1.526 0.0167 +1YV C18 C1 SINGLE n 1.526 0.0167 1.526 0.0167 +1YV C18 H1 SINGLE n 1.092 0.0100 0.992 0.0178 +1YV C2 H2 SINGLE n 1.092 0.0100 0.972 0.0156 +1YV C2 H3 SINGLE n 1.092 0.0100 0.972 0.0156 +1YV C2 H4 SINGLE n 1.092 0.0100 0.972 0.0156 +1YV C1 H5 SINGLE n 1.092 0.0100 0.972 0.0156 +1YV C1 H6 SINGLE n 1.092 0.0100 0.972 0.0156 +1YV C1 H7 SINGLE n 1.092 0.0100 0.972 0.0156 +1YV N21 H8 SINGLE n 1.018 0.0520 0.850 0.0200 +1YV C12 H9 SINGLE n 1.092 0.0100 0.983 0.0100 +1YV C12 H10 SINGLE n 1.092 0.0100 0.983 0.0100 +1YV C19 H11 SINGLE n 1.092 0.0100 0.989 0.0114 +1YV C3 H12 SINGLE n 1.092 0.0100 0.972 0.0148 +1YV C3 H13 SINGLE n 1.092 0.0100 0.972 0.0148 +1YV C3 H14 SINGLE n 1.092 0.0100 0.972 0.0148 +1YV C10 H15 SINGLE n 1.085 0.0150 0.944 0.0143 +1YV C11 H16 SINGLE n 1.085 0.0150 0.944 0.0143 +1YV C9 H17 SINGLE n 1.085 0.0150 0.944 0.0150 +1YV C8 H18 SINGLE n 1.085 0.0150 0.944 0.0150 +1YV C6 H19 SINGLE n 1.085 0.0150 0.948 0.0146 +1YV C7 H20 SINGLE n 1.085 0.0150 0.948 0.0146 +1YV C5 H21 SINGLE n 1.085 0.0150 0.943 0.0163 +1YV C4 H22 SINGLE n 1.085 0.0150 0.943 0.0163 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -131,88 +183,89 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1YV O23 S24 N21 107.110 1.50 -1YV O23 S24 C18 104.582 2.45 -1YV O23 S24 O22 119.199 1.50 -1YV N21 S24 C18 106.340 1.53 -1YV N21 S24 O22 107.110 1.50 -1YV C18 S24 O22 104.582 2.45 -1YV S24 C18 C2 111.256 2.92 -1YV S24 C18 C1 111.256 2.92 -1YV S24 C18 H1 108.888 1.50 -1YV C2 C18 C1 112.334 1.50 -1YV C2 C18 H1 108.433 1.50 -1YV C1 C18 H1 108.433 1.50 -1YV C18 C2 H2 109.471 1.50 -1YV C18 C2 H3 109.471 1.50 -1YV C18 C2 H4 109.471 1.50 -1YV H2 C2 H3 109.455 1.50 -1YV H2 C2 H4 109.455 1.50 -1YV H3 C2 H4 109.455 1.50 -1YV C18 C1 H5 109.471 1.50 -1YV C18 C1 H6 109.471 1.50 -1YV C18 C1 H7 109.471 1.50 -1YV H5 C1 H6 109.455 1.50 -1YV H5 C1 H7 109.455 1.50 -1YV H6 C1 H7 109.455 1.50 -1YV C12 N21 S24 118.476 1.50 -1YV C12 N21 H8 115.465 3.00 -1YV S24 N21 H8 110.892 3.00 -1YV C19 C12 N21 111.883 2.59 -1YV C19 C12 H9 109.812 1.50 -1YV C19 C12 H10 109.812 1.50 -1YV N21 C12 H9 109.289 1.50 -1YV N21 C12 H10 109.289 1.50 -1YV H9 C12 H10 107.873 1.50 -1YV C3 C19 C17 111.728 1.50 -1YV C3 C19 C12 110.968 1.78 -1YV C3 C19 H11 107.646 1.50 -1YV C17 C19 C12 111.579 1.64 -1YV C17 C19 H11 107.644 1.50 -1YV C12 C19 H11 107.723 1.50 -1YV C19 C3 H12 109.531 1.50 -1YV C19 C3 H13 109.531 1.50 -1YV C19 C3 H14 109.531 1.50 -1YV H12 C3 H13 109.411 1.50 -1YV H12 C3 H14 109.411 1.50 -1YV H13 C3 H14 109.411 1.50 -1YV C11 C17 C10 118.062 1.50 -1YV C11 C17 C19 120.969 1.50 -1YV C10 C17 C19 120.969 1.50 -1YV C17 C10 C8 120.669 1.50 -1YV C17 C10 H15 119.627 1.50 -1YV C8 C10 H15 119.705 1.50 -1YV C9 C11 C17 120.669 1.50 -1YV C9 C11 H16 119.705 1.50 -1YV C17 C11 H16 119.627 1.50 -1YV C16 C9 C11 121.367 1.50 -1YV C16 C9 H17 119.324 1.50 -1YV C11 C9 H17 119.309 1.50 -1YV C9 C16 C15 121.067 1.50 -1YV C9 C16 C8 117.866 1.50 -1YV C15 C16 C8 121.067 1.50 -1YV C16 C8 C10 121.367 1.50 -1YV C16 C8 H18 119.324 1.50 -1YV C10 C8 H18 119.309 1.50 -1YV C7 C15 C16 121.118 1.50 -1YV C7 C15 C6 117.764 1.50 -1YV C16 C15 C6 121.118 1.50 -1YV C15 C6 C4 121.265 1.50 -1YV C15 C6 H19 119.375 1.50 -1YV C4 C6 H19 119.360 1.50 -1YV C5 C7 C15 121.265 1.50 -1YV C5 C7 H20 119.360 1.50 -1YV C15 C7 H20 119.375 1.50 -1YV C7 C5 C14 119.849 1.50 -1YV C7 C5 H21 119.770 1.50 -1YV C14 C5 H21 120.380 1.50 -1YV C5 C14 C13 119.997 1.50 -1YV C5 C14 C4 120.007 1.50 -1YV C13 C14 C4 119.997 1.50 -1YV C14 C4 C6 119.849 1.50 -1YV C14 C4 H22 120.380 1.50 -1YV C6 C4 H22 119.770 1.50 -1YV C14 C13 N20 177.968 1.50 +1YV O23 S24 N21 107.922 2.21 +1YV O23 S24 C18 104.499 3.00 +1YV O23 S24 O22 119.473 2.00 +1YV N21 S24 C18 106.532 3.00 +1YV N21 S24 O22 107.922 2.21 +1YV C18 S24 O22 104.499 3.00 +1YV S24 C18 C2 110.778 3.00 +1YV S24 C18 C1 110.778 3.00 +1YV S24 C18 H1 108.872 3.00 +1YV C2 C18 C1 112.611 1.50 +1YV C2 C18 H1 108.456 1.50 +1YV C1 C18 H1 108.456 1.50 +1YV C18 C2 H2 109.477 1.50 +1YV C18 C2 H3 109.477 1.50 +1YV C18 C2 H4 109.477 1.50 +1YV H2 C2 H3 109.447 1.50 +1YV H2 C2 H4 109.447 1.50 +1YV H3 C2 H4 109.447 1.50 +1YV C18 C1 H5 109.477 1.50 +1YV C18 C1 H6 109.477 1.50 +1YV C18 C1 H7 109.477 1.50 +1YV H5 C1 H6 109.447 1.50 +1YV H5 C1 H7 109.447 1.50 +1YV H6 C1 H7 109.447 1.50 +1YV C12 N21 S24 120.249 3.00 +1YV C12 N21 H8 115.017 3.00 +1YV S24 N21 H8 112.758 3.00 +1YV C19 C12 N21 110.291 1.50 +1YV C19 C12 H9 109.919 2.30 +1YV C19 C12 H10 109.919 2.30 +1YV N21 C12 H9 109.312 1.50 +1YV N21 C12 H10 109.312 1.50 +1YV H9 C12 H10 108.089 1.50 +1YV C3 C19 C17 114.294 1.50 +1YV C3 C19 C12 112.328 1.50 +1YV C3 C19 H11 107.147 1.50 +1YV C17 C19 C12 111.377 3.00 +1YV C17 C19 H11 107.062 1.50 +1YV C12 C19 H11 107.497 1.50 +1YV C19 C3 H12 109.512 1.50 +1YV C19 C3 H13 109.512 1.50 +1YV C19 C3 H14 109.512 1.50 +1YV H12 C3 H13 109.394 1.50 +1YV H12 C3 H14 109.394 1.50 +1YV H13 C3 H14 109.394 1.50 +1YV C11 C17 C10 118.025 1.50 +1YV C11 C17 C19 120.987 1.50 +1YV C10 C17 C19 120.987 1.50 +1YV C17 C10 C8 120.892 1.50 +1YV C17 C10 H15 119.518 1.50 +1YV C8 C10 H15 119.589 1.50 +1YV C9 C11 C17 120.892 1.50 +1YV C9 C11 H16 119.589 1.50 +1YV C17 C11 H16 119.518 1.50 +1YV C16 C9 C11 121.200 1.50 +1YV C16 C9 H17 119.412 1.50 +1YV C11 C9 H17 119.389 1.50 +1YV C9 C16 C15 121.105 1.50 +1YV C9 C16 C8 117.791 1.50 +1YV C15 C16 C8 121.105 1.50 +1YV C16 C8 C10 121.200 1.50 +1YV C16 C8 H18 119.412 1.50 +1YV C10 C8 H18 119.389 1.50 +1YV C7 C15 C16 121.079 1.50 +1YV C7 C15 C6 117.843 1.50 +1YV C16 C15 C6 121.079 1.50 +1YV C15 C6 C4 121.252 1.50 +1YV C15 C6 H19 119.386 1.50 +1YV C4 C6 H19 119.363 1.50 +1YV C5 C7 C15 121.252 1.50 +1YV C5 C7 H20 119.363 1.50 +1YV C15 C7 H20 119.386 1.50 +1YV C7 C5 C14 119.806 1.50 +1YV C7 C5 H21 119.824 1.50 +1YV C14 C5 H21 120.370 1.50 +1YV C5 C14 C13 119.979 1.50 +1YV C5 C14 C4 120.042 1.50 +1YV C13 C14 C4 119.979 1.50 +1YV C14 C4 C6 119.806 1.50 +1YV C14 C4 H22 120.370 1.50 +1YV C6 C4 H22 119.824 1.50 +1YV C14 C13 N20 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -223,28 +276,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1YV const_46 C8 C10 C17 C19 180.000 10.0 2 -1YV const_sp2_sp2_2 C9 C11 C17 C19 180.000 5.0 2 -1YV const_17 C17 C10 C8 C16 0.000 10.0 2 -1YV const_sp2_sp2_5 C17 C11 C9 C16 0.000 5.0 2 -1YV const_11 C15 C16 C9 C11 180.000 10.0 2 -1YV const_13 C9 C16 C8 C10 0.000 10.0 2 -1YV sp2_sp2_1 C7 C15 C16 C9 180.000 5.0 2 -1YV const_41 C7 C15 C6 C4 0.000 10.0 2 -1YV const_23 C16 C15 C7 C5 180.000 10.0 2 -1YV const_37 C14 C4 C6 C15 0.000 10.0 2 -1YV const_25 C14 C5 C7 C15 0.000 10.0 2 -1YV const_31 C13 C14 C5 C7 180.000 10.0 2 -1YV sp3_sp3_34 C2 C18 S24 O23 60.000 10.0 3 -1YV sp3_sp3_29 C12 N21 S24 O23 180.000 10.0 3 -1YV const_35 C13 C14 C4 C6 180.000 10.0 2 -1YV other_tor_1 N20 C13 C14 C5 90.000 10.0 1 -1YV sp3_sp3_40 S24 C18 C2 H2 180.000 10.0 3 -1YV sp3_sp3_50 H5 C1 C18 S24 -60.000 10.0 3 -1YV sp3_sp3_19 C19 C12 N21 S24 180.000 10.0 3 -1YV sp3_sp3_10 N21 C12 C19 C3 180.000 10.0 3 -1YV sp2_sp3_1 C11 C17 C19 C3 150.000 10.0 6 -1YV sp3_sp3_4 C12 C19 C3 H12 60.000 10.0 3 +1YV const_0 C8 C10 C17 C19 180.000 0.0 1 +1YV const_1 C9 C11 C17 C19 180.000 0.0 1 +1YV const_2 C17 C10 C8 C16 0.000 0.0 1 +1YV const_3 C17 C11 C9 C16 0.000 0.0 1 +1YV const_4 C15 C16 C9 C11 180.000 0.0 1 +1YV const_5 C9 C16 C8 C10 0.000 0.0 1 +1YV sp2_sp2_1 C7 C15 C16 C9 180.000 5.0 2 +1YV const_6 C7 C15 C6 C4 0.000 0.0 1 +1YV const_7 C16 C15 C7 C5 180.000 0.0 1 +1YV const_8 C14 C4 C6 C15 0.000 0.0 1 +1YV const_9 C14 C5 C7 C15 0.000 0.0 1 +1YV const_10 C13 C14 C5 C7 180.000 0.0 1 +1YV sp3_sp3_1 C2 C18 S24 O23 60.000 10.0 3 +1YV sp3_sp3_2 C12 N21 S24 O23 180.000 10.0 3 +1YV const_11 C13 C14 C4 C6 180.000 0.0 1 +1YV sp3_sp3_3 S24 C18 C2 H2 180.000 10.0 3 +1YV sp3_sp3_4 H5 C1 C18 S24 -60.000 10.0 3 +1YV sp3_sp3_5 C19 C12 N21 S24 180.000 10.0 3 +1YV sp3_sp3_6 N21 C12 C19 C3 180.000 10.0 3 +1YV sp2_sp3_1 C11 C17 C19 C3 150.000 20.0 6 +1YV sp3_sp3_7 C12 C19 C3 H12 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -253,58 +306,79 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1YV chir_1 S24 O23 O22 N21 both -1YV chir_2 C18 S24 C2 C1 both -1YV chir_3 C19 C12 C17 C3 negative -1YV chir_4 N21 S24 C12 H8 both +1YV chir_1 C19 C12 C17 C3 negative +1YV chir_2 S24 O23 O22 N21 both +1YV chir_3 C18 S24 C2 C1 both +1YV chir_4 N21 S24 C12 H8 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1YV plan-1 C10 0.020 -1YV plan-1 C11 0.020 -1YV plan-1 C15 0.020 -1YV plan-1 C16 0.020 -1YV plan-1 C17 0.020 -1YV plan-1 C19 0.020 -1YV plan-1 C8 0.020 -1YV plan-1 C9 0.020 -1YV plan-1 H15 0.020 -1YV plan-1 H16 0.020 -1YV plan-1 H17 0.020 -1YV plan-1 H18 0.020 -1YV plan-2 C13 0.020 -1YV plan-2 C14 0.020 -1YV plan-2 C15 0.020 -1YV plan-2 C16 0.020 -1YV plan-2 C4 0.020 -1YV plan-2 C5 0.020 -1YV plan-2 C6 0.020 -1YV plan-2 C7 0.020 -1YV plan-2 H19 0.020 -1YV plan-2 H20 0.020 -1YV plan-2 H21 0.020 -1YV plan-2 H22 0.020 +1YV plan-1 C10 0.020 +1YV plan-1 C11 0.020 +1YV plan-1 C15 0.020 +1YV plan-1 C16 0.020 +1YV plan-1 C17 0.020 +1YV plan-1 C19 0.020 +1YV plan-1 C8 0.020 +1YV plan-1 C9 0.020 +1YV plan-1 H15 0.020 +1YV plan-1 H16 0.020 +1YV plan-1 H17 0.020 +1YV plan-1 H18 0.020 +1YV plan-2 C13 0.020 +1YV plan-2 C14 0.020 +1YV plan-2 C15 0.020 +1YV plan-2 C16 0.020 +1YV plan-2 C4 0.020 +1YV plan-2 C5 0.020 +1YV plan-2 C6 0.020 +1YV plan-2 C7 0.020 +1YV plan-2 H19 0.020 +1YV plan-2 H20 0.020 +1YV plan-2 H21 0.020 +1YV plan-2 H22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1YV ring-1 C17 YES +1YV ring-1 C10 YES +1YV ring-1 C11 YES +1YV ring-1 C9 YES +1YV ring-1 C16 YES +1YV ring-1 C8 YES +1YV ring-2 C15 YES +1YV ring-2 C6 YES +1YV ring-2 C7 YES +1YV ring-2 C5 YES +1YV ring-2 C14 YES +1YV ring-2 C4 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1YV SMILES ACDLabs 12.01 N#Cc2ccc(c1ccc(cc1)C(CNS(=O)(=O)C(C)C)C)cc2 -1YV InChI InChI 1.03 InChI=1S/C19H22N2O2S/c1-14(2)24(22,23)21-13-15(3)17-8-10-19(11-9-17)18-6-4-16(12-20)5-7-18/h4-11,14-15,21H,13H2,1-3H3/t15-/m0/s1 -1YV InChIKey InChI 1.03 HOQAVGZLYRYHSO-HNNXBMFYSA-N -1YV SMILES_CANONICAL CACTVS 3.385 CC(C)[S](=O)(=O)NC[C@H](C)c1ccc(cc1)c2ccc(cc2)C#N -1YV SMILES CACTVS 3.385 CC(C)[S](=O)(=O)NC[CH](C)c1ccc(cc1)c2ccc(cc2)C#N -1YV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C[C@@H](CNS(=O)(=O)C(C)C)c1ccc(cc1)c2ccc(cc2)C#N -1YV SMILES "OpenEye OEToolkits" 1.7.6 CC(C)S(=O)(=O)NCC(C)c1ccc(cc1)c2ccc(cc2)C#N +1YV SMILES ACDLabs 12.01 "N#Cc2ccc(c1ccc(cc1)C(CNS(=O)(=O)C(C)C)C)cc2" +1YV InChI InChI 1.03 "InChI=1S/C19H22N2O2S/c1-14(2)24(22,23)21-13-15(3)17-8-10-19(11-9-17)18-6-4-16(12-20)5-7-18/h4-11,14-15,21H,13H2,1-3H3/t15-/m0/s1" +1YV InChIKey InChI 1.03 HOQAVGZLYRYHSO-HNNXBMFYSA-N +1YV SMILES_CANONICAL CACTVS 3.385 "CC(C)[S](=O)(=O)NC[C@H](C)c1ccc(cc1)c2ccc(cc2)C#N" +1YV SMILES CACTVS 3.385 "CC(C)[S](=O)(=O)NC[CH](C)c1ccc(cc1)c2ccc(cc2)C#N" +1YV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](CNS(=O)(=O)C(C)C)c1ccc(cc1)c2ccc(cc2)C#N" +1YV SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)S(=O)(=O)NCC(C)c1ccc(cc1)c2ccc(cc2)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1YV acedrg 243 "dictionary generator" -1YV acedrg_database 11 "data source" -1YV rdkit 2017.03.2 "Chemoinformatics tool" -1YV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1YV acedrg 326 "dictionary generator" +1YV acedrg_database 12 "data source" +1YV rdkit 2023.03.3 "Chemoinformatics tool" +1YV servalcat 0.4.120 'optimization tool' diff --git a/1/1ZW.cif b/1/1ZW.cif index 84108abba..3ffdb8338 100644 --- a/1/1ZW.cif +++ b/1/1ZW.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,69 +7,96 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1ZW 1ZW N-[(4-cyanophenyl)methyl]methanethioamide NON-POLYMER 20 12 . -# +1ZW 1ZW "N-[(4-cyanophenyl)methyl]methanethioamide" NON-POLYMER 20 12 . + data_comp_1ZW -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1ZW CAK C C1 0 -36.360 -14.172 8.805 -1ZW SAC S S1 0 -35.924 -12.583 8.704 -1ZW NAJ N NH1 0 -36.491 -15.059 7.793 -1ZW CAI C CH2 0 -36.262 -14.756 6.377 -1ZW CAM C CR6 0 -37.538 -14.470 5.625 -1ZW CAG C CR16 0 -38.198 -13.256 5.781 -1ZW CAE C CR16 0 -39.371 -12.985 5.092 -1ZW CAL C CR6 0 -39.901 -13.938 4.232 -1ZW CAD C CSP 0 -41.119 -13.664 3.513 -1ZW NAB N NSP 0 -42.099 -13.485 2.941 -1ZW CAF C CR16 0 -39.253 -15.156 4.065 -1ZW CAH C CR16 0 -38.081 -15.413 4.760 -1ZW H1 H H 0 -36.542 -14.516 9.669 -1ZW H2 H H 0 -36.730 -15.873 8.000 -1ZW H3 H H 0 -35.814 -15.523 5.962 -1ZW H4 H H 0 -35.663 -13.988 6.297 -1ZW H5 H H 0 -37.842 -12.606 6.362 -1ZW H6 H H 0 -39.803 -12.158 5.210 -1ZW H7 H H 0 -39.606 -15.807 3.484 -1ZW H8 H H 0 -37.646 -16.241 4.644 +1ZW CAK C1 C C1 0 -3.751 -0.271 -0.357 +1ZW SAC S1 S S1 0 -4.748 0.631 0.651 +1ZW NAJ N1 N NH1 0 -2.399 -0.291 -0.378 +1ZW CAI C2 C CH2 0 -1.540 0.495 0.502 +1ZW CAM C3 C CR6 0 -0.065 0.274 0.258 +1ZW CAG C4 C CR16 0 0.634 -0.703 0.958 +1ZW CAE C5 C CR16 0 1.982 -0.910 0.737 +1ZW CAL C6 C CR6 0 2.653 -0.137 -0.197 +1ZW CAD C7 C CSP 0 4.058 -0.349 -0.432 +1ZW NAB N2 N NSP 0 5.173 -0.517 -0.618 +1ZW CAF C8 C CR16 0 1.972 0.839 -0.906 +1ZW CAH C9 C CR16 0 0.624 1.038 -0.677 +1ZW H1 H1 H H 0 -4.173 -0.829 -0.981 +1ZW H2 H2 H H 0 -2.024 -0.816 -0.964 +1ZW H3 H3 H H 0 -1.747 1.446 0.376 +1ZW H4 H4 H H 0 -1.750 0.267 1.433 +1ZW H5 H5 H H 0 0.181 -1.231 1.595 +1ZW H6 H6 H H 0 2.441 -1.576 1.222 +1ZW H7 H7 H H 0 2.423 1.368 -1.543 +1ZW H8 H8 H H 0 0.163 1.705 -1.162 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1ZW CAK C(NCH)(H)(S) +1ZW SAC S(CHN) +1ZW NAJ N(CC[6a]HH)(CHS)(H) +1ZW CAI C(C[6a]C[6a]2)(NCH)(H)2 +1ZW CAM C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +1ZW CAG C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +1ZW CAE C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +1ZW CAL C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +1ZW CAD C(C[6a]C[6a]2)(N) +1ZW NAB N(CC[6a]) +1ZW CAF C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +1ZW CAH C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +1ZW H1 H(CNS) +1ZW H2 H(NCC) +1ZW H3 H(CC[6a]HN) +1ZW H4 H(CC[6a]HN) +1ZW H5 H(C[6a]C[6a]2) +1ZW H6 H(C[6a]C[6a]2) +1ZW H7 H(C[6a]C[6a]2) +1ZW H8 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1ZW CAD NAB TRIPLE n 1.149 0.0200 1.149 0.0200 -1ZW CAL CAD SINGLE n 1.441 0.0112 1.441 0.0112 -1ZW CAL CAF DOUBLE y 1.386 0.0100 1.386 0.0100 -1ZW CAF CAH SINGLE y 1.383 0.0100 1.383 0.0100 -1ZW CAE CAL SINGLE y 1.386 0.0100 1.386 0.0100 -1ZW CAM CAH DOUBLE y 1.386 0.0100 1.386 0.0100 -1ZW CAG CAE DOUBLE y 1.383 0.0100 1.383 0.0100 -1ZW CAM CAG SINGLE y 1.386 0.0100 1.386 0.0100 -1ZW CAI CAM SINGLE n 1.508 0.0100 1.508 0.0100 -1ZW NAJ CAI SINGLE n 1.455 0.0191 1.455 0.0191 -1ZW CAK NAJ SINGLE n 1.337 0.0200 1.337 0.0200 -1ZW CAK SAC DOUBLE n 1.649 0.0110 1.649 0.0110 -1ZW CAK H1 SINGLE n 1.082 0.0130 0.947 0.0200 -1ZW NAJ H2 SINGLE n 1.016 0.0100 0.873 0.0200 -1ZW CAI H3 SINGLE n 1.089 0.0100 0.980 0.0169 -1ZW CAI H4 SINGLE n 1.089 0.0100 0.980 0.0169 -1ZW CAG H5 SINGLE n 1.082 0.0130 0.943 0.0173 -1ZW CAE H6 SINGLE n 1.082 0.0130 0.941 0.0168 -1ZW CAF H7 SINGLE n 1.082 0.0130 0.941 0.0168 -1ZW CAH H8 SINGLE n 1.082 0.0130 0.943 0.0173 +1ZW CAD NAB TRIPLE n 1.143 0.0104 1.143 0.0104 +1ZW CAL CAD SINGLE n 1.440 0.0107 1.440 0.0107 +1ZW CAL CAF DOUBLE y 1.386 0.0113 1.386 0.0113 +1ZW CAF CAH SINGLE y 1.382 0.0100 1.382 0.0100 +1ZW CAE CAL SINGLE y 1.386 0.0113 1.386 0.0113 +1ZW CAM CAH DOUBLE y 1.389 0.0100 1.389 0.0100 +1ZW CAG CAE DOUBLE y 1.382 0.0100 1.382 0.0100 +1ZW CAM CAG SINGLE y 1.389 0.0100 1.389 0.0100 +1ZW CAI CAM SINGLE n 1.509 0.0100 1.509 0.0100 +1ZW NAJ CAI SINGLE n 1.457 0.0105 1.457 0.0105 +1ZW CAK NAJ SINGLE n 1.340 0.0200 1.340 0.0200 +1ZW CAK SAC DOUBLE n 1.674 0.0190 1.674 0.0190 +1ZW CAK H1 SINGLE n 1.085 0.0150 0.938 0.0107 +1ZW NAJ H2 SINGLE n 1.013 0.0120 0.871 0.0200 +1ZW CAI H3 SINGLE n 1.092 0.0100 0.981 0.0141 +1ZW CAI H4 SINGLE n 1.092 0.0100 0.981 0.0141 +1ZW CAG H5 SINGLE n 1.085 0.0150 0.944 0.0143 +1ZW CAE H6 SINGLE n 1.085 0.0150 0.943 0.0163 +1ZW CAF H7 SINGLE n 1.085 0.0150 0.943 0.0163 +1ZW CAH H8 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -78,37 +104,38 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1ZW NAJ CAK SAC 123.622 2.99 -1ZW NAJ CAK H1 117.745 2.13 -1ZW SAC CAK H1 118.632 1.62 -1ZW CAI NAJ CAK 122.966 1.50 -1ZW CAI NAJ H2 118.661 1.76 -1ZW CAK NAJ H2 118.373 1.75 -1ZW CAM CAI NAJ 112.746 1.93 -1ZW CAM CAI H3 109.073 1.50 -1ZW CAM CAI H4 109.073 1.50 -1ZW NAJ CAI H3 108.967 1.50 -1ZW NAJ CAI H4 108.967 1.50 -1ZW H3 CAI H4 107.860 1.50 -1ZW CAH CAM CAG 118.513 1.50 -1ZW CAH CAM CAI 120.744 1.50 -1ZW CAG CAM CAI 120.744 1.50 -1ZW CAE CAG CAM 120.926 1.50 -1ZW CAE CAG H5 119.551 1.50 -1ZW CAM CAG H5 119.523 1.50 -1ZW CAL CAE CAG 119.789 1.50 -1ZW CAL CAE H6 120.368 1.50 -1ZW CAG CAE H6 119.843 1.50 -1ZW CAD CAL CAF 119.971 1.50 -1ZW CAD CAL CAE 119.971 1.50 -1ZW CAF CAL CAE 120.058 1.50 -1ZW NAB CAD CAL 177.968 1.50 -1ZW CAL CAF CAH 119.789 1.50 -1ZW CAL CAF H7 120.368 1.50 -1ZW CAH CAF H7 119.843 1.50 -1ZW CAF CAH CAM 120.926 1.50 -1ZW CAF CAH H8 119.551 1.50 -1ZW CAM CAH H8 119.523 1.50 +1ZW NAJ CAK SAC 124.015 3.00 +1ZW NAJ CAK H1 117.668 3.00 +1ZW SAC CAK H1 118.317 2.48 +1ZW CAI NAJ CAK 123.030 2.02 +1ZW CAI NAJ H2 118.785 3.00 +1ZW CAK NAJ H2 118.185 3.00 +1ZW CAM CAI NAJ 112.895 3.00 +1ZW CAM CAI H3 109.042 1.50 +1ZW CAM CAI H4 109.042 1.50 +1ZW NAJ CAI H3 108.922 1.50 +1ZW NAJ CAI H4 108.922 1.50 +1ZW H3 CAI H4 107.905 1.50 +1ZW CAH CAM CAG 118.562 1.50 +1ZW CAH CAM CAI 120.719 1.67 +1ZW CAG CAM CAI 120.719 1.67 +1ZW CAE CAG CAM 120.913 1.50 +1ZW CAE CAG H5 119.557 1.50 +1ZW CAM CAG H5 119.530 1.50 +1ZW CAL CAE CAG 119.763 1.50 +1ZW CAL CAE H6 120.357 1.50 +1ZW CAG CAE H6 119.880 1.50 +1ZW CAD CAL CAF 119.957 1.50 +1ZW CAD CAL CAE 119.957 1.50 +1ZW CAF CAL CAE 120.087 1.50 +1ZW NAB CAD CAL 180.000 3.00 +1ZW CAL CAF CAH 119.763 1.50 +1ZW CAL CAF H7 120.357 1.50 +1ZW CAH CAF H7 119.880 1.50 +1ZW CAF CAH CAM 120.913 1.50 +1ZW CAF CAH H8 119.557 1.50 +1ZW CAM CAH H8 119.530 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -119,60 +146,74 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1ZW sp2_sp2_1 SAC CAK NAJ CAI 180.000 5.0 2 -1ZW const_sp2_sp2_5 CAL CAF CAH CAM 0.000 5.0 2 -1ZW sp2_sp3_8 CAK NAJ CAI CAM 120.000 10.0 6 -1ZW sp2_sp3_2 CAH CAM CAI NAJ -90.000 10.0 6 -1ZW const_sp2_sp2_2 CAF CAH CAM CAI 180.000 5.0 2 -1ZW const_22 CAE CAG CAM CAI 180.000 10.0 2 -1ZW const_17 CAL CAE CAG CAM 0.000 10.0 2 -1ZW const_14 CAG CAE CAL CAD 180.000 10.0 2 -1ZW const_10 CAH CAF CAL CAD 180.000 10.0 2 -1ZW other_tor_1 NAB CAD CAL CAF 90.000 10.0 1 +1ZW sp2_sp2_1 SAC CAK NAJ CAI 180.000 5.0 2 +1ZW const_0 CAL CAF CAH CAM 0.000 0.0 1 +1ZW sp2_sp3_1 CAK NAJ CAI CAM 120.000 20.0 6 +1ZW sp2_sp3_2 CAH CAM CAI NAJ -90.000 20.0 6 +1ZW const_1 CAF CAH CAM CAI 180.000 0.0 1 +1ZW const_2 CAE CAG CAM CAI 180.000 0.0 1 +1ZW const_3 CAL CAE CAG CAM 0.000 0.0 1 +1ZW const_4 CAG CAE CAL CAD 180.000 0.0 1 +1ZW const_5 CAH CAF CAL CAD 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1ZW plan-1 CAD 0.020 -1ZW plan-1 CAE 0.020 -1ZW plan-1 CAF 0.020 -1ZW plan-1 CAG 0.020 -1ZW plan-1 CAH 0.020 -1ZW plan-1 CAI 0.020 -1ZW plan-1 CAL 0.020 -1ZW plan-1 CAM 0.020 -1ZW plan-1 H5 0.020 -1ZW plan-1 H6 0.020 -1ZW plan-1 H7 0.020 -1ZW plan-1 H8 0.020 -1ZW plan-2 CAK 0.020 -1ZW plan-2 H1 0.020 -1ZW plan-2 NAJ 0.020 -1ZW plan-2 SAC 0.020 -1ZW plan-3 CAI 0.020 -1ZW plan-3 CAK 0.020 -1ZW plan-3 H2 0.020 -1ZW plan-3 NAJ 0.020 +1ZW plan-1 CAD 0.020 +1ZW plan-1 CAE 0.020 +1ZW plan-1 CAF 0.020 +1ZW plan-1 CAG 0.020 +1ZW plan-1 CAH 0.020 +1ZW plan-1 CAI 0.020 +1ZW plan-1 CAL 0.020 +1ZW plan-1 CAM 0.020 +1ZW plan-1 H5 0.020 +1ZW plan-1 H6 0.020 +1ZW plan-1 H7 0.020 +1ZW plan-1 H8 0.020 +1ZW plan-2 CAK 0.020 +1ZW plan-2 H1 0.020 +1ZW plan-2 NAJ 0.020 +1ZW plan-2 SAC 0.020 +1ZW plan-3 CAI 0.020 +1ZW plan-3 CAK 0.020 +1ZW plan-3 H2 0.020 +1ZW plan-3 NAJ 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1ZW ring-1 CAM YES +1ZW ring-1 CAG YES +1ZW ring-1 CAE YES +1ZW ring-1 CAL YES +1ZW ring-1 CAF YES +1ZW ring-1 CAH YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -1ZW SMILES ACDLabs 12.01 N#Cc1ccc(cc1)CNC=S -1ZW InChI InChI 1.03 InChI=1S/C9H8N2S/c10-5-8-1-3-9(4-2-8)6-11-7-12/h1-4,7H,6H2,(H,11,12) -1ZW InChIKey InChI 1.03 YVOLFTYAZWTPDD-UHFFFAOYSA-N -1ZW SMILES_CANONICAL CACTVS 3.385 S=CNCc1ccc(cc1)C#N -1ZW SMILES CACTVS 3.385 S=CNCc1ccc(cc1)C#N -1ZW SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cc(ccc1CNC=S)C#N -1ZW SMILES "OpenEye OEToolkits" 1.9.2 c1cc(ccc1CNC=S)C#N +1ZW SMILES ACDLabs 12.01 "N#Cc1ccc(cc1)CNC=S" +1ZW InChI InChI 1.03 "InChI=1S/C9H8N2S/c10-5-8-1-3-9(4-2-8)6-11-7-12/h1-4,7H,6H2,(H,11,12)" +1ZW InChIKey InChI 1.03 YVOLFTYAZWTPDD-UHFFFAOYSA-N +1ZW SMILES_CANONICAL CACTVS 3.385 "S=CNCc1ccc(cc1)C#N" +1ZW SMILES CACTVS 3.385 "S=CNCc1ccc(cc1)C#N" +1ZW SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CNC=S)C#N" +1ZW SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CNC=S)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1ZW acedrg 243 "dictionary generator" -1ZW acedrg_database 11 "data source" -1ZW rdkit 2017.03.2 "Chemoinformatics tool" -1ZW refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1ZW acedrg 326 "dictionary generator" +1ZW acedrg_database 12 "data source" +1ZW rdkit 2023.03.3 "Chemoinformatics tool" +1ZW servalcat 0.4.120 'optimization tool' diff --git a/2/25U.cif b/2/25U.cif index 2b107658c..62eeae270 100644 --- a/2/25U.cif +++ b/2/25U.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,117 +7,167 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -25U 25U 6-ethyl-5-{3-[3-(pyrimidin-5-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine NON-POLYMER 43 25 . -# +25U 25U "6-ethyl-5-{3-[3-(pyrimidin-5-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine" NON-POLYMER 43 25 . + data_comp_25U -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -25U CAA C CH3 0 16.871 0.685 18.631 -25U CAO C CH2 0 17.052 1.757 19.691 -25U C4 C CR6 0 17.995 2.882 19.340 -25U N3 N NRD6 0 18.581 2.833 18.129 -25U C2 C CR6 0 19.436 3.825 17.774 -25U NAD N NH2 0 20.004 3.754 16.567 -25U N1 N NRD6 0 19.755 4.879 18.551 -25U C6 C CR6 0 19.188 4.957 19.764 -25U NAE N NH2 0 19.510 6.010 20.533 -25U C5 C CR6 0 18.274 3.940 20.200 -25U CAF C CSP 0 17.660 4.015 21.502 -25U CAG C CSP 0 17.101 4.037 22.558 -25U CBB C CH2 0 16.421 4.051 23.857 -25U CAY C CR6 0 15.232 3.104 23.850 -25U CAN C CR16 0 13.927 3.583 23.969 -25U CAM C CR16 0 15.415 1.731 23.726 -25U CAV C CR16 0 14.333 0.864 23.720 -25U CAL C CR16 0 13.045 1.362 23.840 -25U CAX C CR6 0 12.817 2.732 23.966 -25U CAW C CR6 0 11.445 3.272 24.095 -25U CAJ C CR16 0 11.098 4.208 25.055 -25U NAO N NRD6 0 9.862 4.709 25.187 -25U CAI C CR16 0 8.957 4.250 24.329 -25U NAP N NRD6 0 9.159 3.356 23.367 -25U CAK C CR16 0 10.407 2.879 23.266 -25U H1 H H 0 16.250 0.012 18.957 -25U H2 H H 0 17.727 0.266 18.439 -25U H3 H H 0 16.515 1.084 17.819 -25U H4 H H 0 17.377 1.327 20.511 -25U H5 H H 0 16.173 2.143 19.892 -25U H6 H H 0 20.329 4.478 16.192 -25U H7 H H 0 20.052 2.983 16.149 -25U H8 H H 0 20.347 6.152 20.751 -25U H9 H H 0 18.881 6.553 20.816 -25U H10 H H 0 16.112 4.954 24.064 -25U H11 H H 0 17.040 3.778 24.562 -25U H12 H H 0 13.791 4.513 24.054 -25U H13 H H 0 16.289 1.385 23.644 -25U H14 H H 0 14.473 -0.067 23.635 -25U H15 H H 0 12.311 0.767 23.835 -25U H16 H H 0 11.765 4.510 25.645 -25U H17 H H 0 8.080 4.594 24.412 -25U H18 H H 0 10.588 2.244 22.596 +25U CAA CAA C CH3 0 -1.330 -1.497 1.264 +25U CAO CAO C CH2 0 -2.080 -1.278 -0.032 +25U C4 C4 C CR6 0 -3.097 -0.171 0.031 +25U N3 N3 N N20 0 -4.357 -0.547 0.312 +25U C2 C2 C CR6 0 -5.297 0.421 0.377 +25U NAD NAD N NH2 0 -6.562 0.034 0.659 +25U N1 N1 N N20 0 -5.095 1.736 0.188 +25U C6 C6 C CR6 0 -3.846 2.134 -0.092 +25U NAE NAE N NH2 0 -3.662 3.452 -0.278 +25U C5 C5 C CR6 0 -2.791 1.173 -0.180 +25U CAF CAF C CSP 0 -1.446 1.584 -0.480 +25U CAG CAG C CSP 0 -0.327 1.917 -0.734 +25U CBB CBB C CH2 0 1.044 2.322 -1.058 +25U CAY CAY C CR6 0 2.078 1.613 -0.193 +25U CAN CAN C CR16 0 2.418 0.289 -0.445 +25U CAM CAM C CR16 0 2.708 2.270 0.849 +25U CAV CAV C CR16 0 3.643 1.619 1.623 +25U CAL CAL C CR16 0 3.965 0.299 1.363 +25U CAX CAX C CR6 0 3.341 -0.423 0.337 +25U CAW CAW C CR6 0 3.706 -1.844 0.041 +25U CAJ CAJ C CR16 0 4.256 -2.706 0.985 +25U NAO NAO N N20 0 4.600 -3.970 0.739 +25U CAI CAI C CR16 0 4.429 -4.380 -0.509 +25U NAP NAP N N20 0 3.947 -3.667 -1.516 +25U CAK CAK C CR16 0 3.609 -2.411 -1.227 +25U H1 H1 H H 0 -0.690 -2.217 1.151 +25U H2 H2 H H 0 -1.957 -1.731 1.966 +25U H3 H3 H H 0 -0.861 -0.684 1.509 +25U H4 H4 H H 0 -2.534 -2.115 -0.272 +25U H5 H5 H H 0 -1.449 -1.102 -0.762 +25U H6 H6 H H 0 -7.207 0.628 0.712 +25U H7 H7 H H 0 -6.746 -0.815 0.792 +25U H8 H8 H H 0 -4.343 4.000 -0.213 +25U H9 H9 H H 0 -2.877 3.786 -0.464 +25U H10 H10 H H 0 1.125 3.293 -0.936 +25U H11 H11 H H 0 1.220 2.119 -2.002 +25U H12 H12 H H 0 1.973 -0.152 -1.147 +25U H13 H13 H H 0 2.495 3.172 1.029 +25U H14 H14 H H 0 4.069 2.076 2.332 +25U H15 H15 H H 0 4.608 -0.124 1.907 +25U H16 H16 H H 0 4.355 -2.398 1.867 +25U H17 H17 H H 0 4.675 -5.270 -0.700 +25U H18 H18 H H 0 3.265 -1.887 -1.926 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +25U CAA C(CC[6a]HH)(H)3 +25U CAO C(C[6a]C[6a]N[6a])(CH3)(H)2 +25U C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH){1|N<2>,2|N<3>} +25U N3 N[6a](C[6a]C[6a]C)(C[6a]N[6a]N){1|C<2>,1|C<3>} +25U C2 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|C<4>,1|N<3>} +25U NAD N(C[6a]N[6a]2)(H)2 +25U N1 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +25U C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<4>,1|N<2>,1|N<3>} +25U NAE N(C[6a]C[6a]N[6a])(H)2 +25U C5 C[6a](C[6a]N[6a]C)(C[6a]N[6a]N)(CC){1|C<3>} +25U CAF C(C[6a]C[6a]2)(CC) +25U CAG C(CC[6a]HH)(CC[6a]) +25U CBB C(C[6a]C[6a]2)(CC)(H)2 +25U CAY C[6a](C[6a]C[6a]H)2(CCHH){1|H<1>,2|C<3>} +25U CAN C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +25U CAM C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +25U CAV C[6a](C[6a]C[6a]H)2(H){1|C<4>,2|C<3>} +25U CAL C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +25U CAX C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<3>,1|C<4>,2|N<2>,3|H<1>} +25U CAW C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)2{2|H<1>,3|C<3>} +25U CAJ C[6a](C[6a]C[6a]2)(N[6a]C[6a])(H){1|N<2>,2|C<3>,2|H<1>} +25U NAO N[6a](C[6a]C[6a]H)(C[6a]N[6a]H){2|C<3>} +25U CAI C[6a](N[6a]C[6a])2(H){1|C<3>,2|H<1>} +25U NAP N[6a](C[6a]C[6a]H)(C[6a]N[6a]H){2|C<3>} +25U CAK C[6a](C[6a]C[6a]2)(N[6a]C[6a])(H){1|N<2>,2|C<3>,2|H<1>} +25U H1 H(CCHH) +25U H2 H(CCHH) +25U H3 H(CCHH) +25U H4 H(CC[6a]CH) +25U H5 H(CC[6a]CH) +25U H6 H(NC[6a]H) +25U H7 H(NC[6a]H) +25U H8 H(NC[6a]H) +25U H9 H(NC[6a]H) +25U H10 H(CC[6a]CH) +25U H11 H(CC[6a]CH) +25U H12 H(C[6a]C[6a]2) +25U H13 H(C[6a]C[6a]2) +25U H14 H(C[6a]C[6a]2) +25U H15 H(C[6a]C[6a]2) +25U H16 H(C[6a]C[6a]N[6a]) +25U H17 H(C[6a]N[6a]2) +25U H18 H(C[6a]C[6a]N[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -25U C2 NAD SINGLE n 1.334 0.0100 1.334 0.0100 -25U N3 C2 SINGLE y 1.350 0.0100 1.350 0.0100 -25U C2 N1 DOUBLE y 1.342 0.0100 1.342 0.0100 -25U C4 N3 DOUBLE y 1.339 0.0100 1.339 0.0100 -25U CAA CAO SINGLE n 1.509 0.0200 1.509 0.0200 -25U N1 C6 SINGLE y 1.339 0.0100 1.339 0.0100 -25U CAO C4 SINGLE n 1.504 0.0100 1.504 0.0100 -25U C4 C5 SINGLE y 1.376 0.0200 1.376 0.0200 -25U C6 C5 DOUBLE y 1.433 0.0100 1.433 0.0100 -25U C6 NAE SINGLE n 1.343 0.0100 1.343 0.0100 -25U C5 CAF SINGLE n 1.439 0.0120 1.439 0.0120 -25U CAF CAG TRIPLE n 1.195 0.0100 1.195 0.0100 -25U CAG CBB SINGLE n 1.466 0.0100 1.466 0.0100 -25U CBB CAY SINGLE n 1.520 0.0100 1.520 0.0100 -25U CAJ NAO DOUBLE y 1.335 0.0112 1.335 0.0112 -25U NAO CAI SINGLE y 1.325 0.0100 1.325 0.0100 -25U CAY CAN DOUBLE y 1.390 0.0100 1.390 0.0100 -25U CAN CAX SINGLE y 1.395 0.0100 1.395 0.0100 -25U CAW CAJ SINGLE y 1.381 0.0100 1.381 0.0100 -25U CAI NAP DOUBLE y 1.325 0.0100 1.325 0.0100 -25U CAY CAM SINGLE y 1.386 0.0103 1.386 0.0103 -25U CAX CAW SINGLE n 1.479 0.0100 1.479 0.0100 -25U CAW CAK DOUBLE y 1.381 0.0100 1.381 0.0100 -25U NAP CAK SINGLE y 1.335 0.0112 1.335 0.0112 -25U CAL CAX DOUBLE y 1.392 0.0100 1.392 0.0100 -25U CAM CAV DOUBLE y 1.383 0.0105 1.383 0.0105 -25U CAV CAL SINGLE y 1.379 0.0184 1.379 0.0184 -25U CAA H1 SINGLE n 1.089 0.0100 0.972 0.0140 -25U CAA H2 SINGLE n 1.089 0.0100 0.972 0.0140 -25U CAA H3 SINGLE n 1.089 0.0100 0.972 0.0140 -25U CAO H4 SINGLE n 1.089 0.0100 0.981 0.0150 -25U CAO H5 SINGLE n 1.089 0.0100 0.981 0.0150 -25U NAD H6 SINGLE n 1.016 0.0100 0.877 0.0200 -25U NAD H7 SINGLE n 1.016 0.0100 0.877 0.0200 -25U NAE H8 SINGLE n 1.016 0.0100 0.877 0.0200 -25U NAE H9 SINGLE n 1.016 0.0100 0.877 0.0200 -25U CBB H10 SINGLE n 1.089 0.0100 0.977 0.0103 -25U CBB H11 SINGLE n 1.089 0.0100 0.977 0.0103 -25U CAN H12 SINGLE n 1.082 0.0130 0.944 0.0200 -25U CAM H13 SINGLE n 1.082 0.0130 0.944 0.0174 -25U CAV H14 SINGLE n 1.082 0.0130 0.945 0.0184 -25U CAL H15 SINGLE n 1.082 0.0130 0.945 0.0170 -25U CAJ H16 SINGLE n 1.082 0.0130 0.941 0.0200 -25U CAI H17 SINGLE n 1.082 0.0130 0.946 0.0200 -25U CAK H18 SINGLE n 1.082 0.0130 0.941 0.0200 +25U C2 NAD SINGLE n 1.350 0.0100 1.350 0.0100 +25U N3 C2 SINGLE y 1.350 0.0100 1.350 0.0100 +25U C2 N1 DOUBLE y 1.343 0.0100 1.343 0.0100 +25U C4 N3 DOUBLE y 1.344 0.0128 1.344 0.0128 +25U CAA CAO SINGLE n 1.512 0.0200 1.512 0.0200 +25U N1 C6 SINGLE y 1.340 0.0100 1.340 0.0100 +25U CAO C4 SINGLE n 1.501 0.0100 1.501 0.0100 +25U C4 C5 SINGLE y 1.392 0.0100 1.392 0.0100 +25U C6 C5 DOUBLE y 1.426 0.0115 1.426 0.0115 +25U C6 NAE SINGLE n 1.340 0.0100 1.340 0.0100 +25U C5 CAF SINGLE n 1.437 0.0100 1.437 0.0100 +25U CAF CAG TRIPLE n 1.195 0.0153 1.195 0.0153 +25U CAG CBB SINGLE n 1.466 0.0100 1.466 0.0100 +25U CBB CAY SINGLE n 1.521 0.0100 1.521 0.0100 +25U CAJ NAO DOUBLE y 1.333 0.0100 1.333 0.0100 +25U NAO CAI SINGLE y 1.329 0.0127 1.329 0.0127 +25U CAY CAN DOUBLE y 1.388 0.0127 1.388 0.0127 +25U CAN CAX SINGLE y 1.396 0.0100 1.396 0.0100 +25U CAW CAJ SINGLE y 1.384 0.0100 1.384 0.0100 +25U CAI NAP DOUBLE y 1.329 0.0127 1.329 0.0127 +25U CAY CAM SINGLE y 1.386 0.0117 1.386 0.0117 +25U CAX CAW SINGLE n 1.480 0.0100 1.480 0.0100 +25U CAW CAK DOUBLE y 1.384 0.0100 1.384 0.0100 +25U NAP CAK SINGLE y 1.333 0.0100 1.333 0.0100 +25U CAL CAX DOUBLE y 1.393 0.0106 1.393 0.0106 +25U CAM CAV DOUBLE y 1.383 0.0130 1.383 0.0130 +25U CAV CAL SINGLE y 1.384 0.0100 1.384 0.0100 +25U CAA H1 SINGLE n 1.092 0.0100 0.970 0.0138 +25U CAA H2 SINGLE n 1.092 0.0100 0.970 0.0138 +25U CAA H3 SINGLE n 1.092 0.0100 0.970 0.0138 +25U CAO H4 SINGLE n 1.092 0.0100 0.981 0.0200 +25U CAO H5 SINGLE n 1.092 0.0100 0.981 0.0200 +25U NAD H6 SINGLE n 1.013 0.0120 0.877 0.0200 +25U NAD H7 SINGLE n 1.013 0.0120 0.877 0.0200 +25U NAE H8 SINGLE n 1.013 0.0120 0.875 0.0200 +25U NAE H9 SINGLE n 1.013 0.0120 0.875 0.0200 +25U CBB H10 SINGLE n 1.092 0.0100 0.981 0.0102 +25U CBB H11 SINGLE n 1.092 0.0100 0.981 0.0102 +25U CAN H12 SINGLE n 1.085 0.0150 0.943 0.0173 +25U CAM H13 SINGLE n 1.085 0.0150 0.944 0.0143 +25U CAV H14 SINGLE n 1.085 0.0150 0.945 0.0197 +25U CAL H15 SINGLE n 1.085 0.0150 0.945 0.0176 +25U CAJ H16 SINGLE n 1.085 0.0150 0.942 0.0200 +25U CAI H17 SINGLE n 1.085 0.0150 0.943 0.0156 +25U CAK H18 SINGLE n 1.085 0.0150 0.942 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -126,78 +175,79 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -25U CAO CAA H1 109.510 1.50 -25U CAO CAA H2 109.510 1.50 -25U CAO CAA H3 109.510 1.50 -25U H1 CAA H2 109.417 1.50 -25U H1 CAA H3 109.417 1.50 -25U H2 CAA H3 109.417 1.50 -25U CAA CAO C4 113.109 2.01 -25U CAA CAO H4 108.961 1.50 -25U CAA CAO H5 108.961 1.50 -25U C4 CAO H4 108.900 1.50 -25U C4 CAO H5 108.900 1.50 -25U H4 CAO H5 107.833 1.50 -25U N3 C4 CAO 115.998 1.50 -25U N3 C4 C5 120.348 1.50 -25U CAO C4 C5 123.654 3.00 -25U C2 N3 C4 117.291 1.50 -25U NAD C2 N3 118.051 1.50 -25U NAD C2 N1 117.794 1.50 -25U N3 C2 N1 124.155 1.50 -25U C2 NAD H6 119.826 1.50 -25U C2 NAD H7 119.826 1.50 -25U H6 NAD H7 120.348 1.96 -25U C2 N1 C6 117.338 1.50 -25U N1 C6 C5 120.975 1.50 -25U N1 C6 NAE 117.395 1.55 -25U C5 C6 NAE 121.629 1.50 -25U C6 NAE H8 119.860 1.50 -25U C6 NAE H9 119.860 1.50 -25U H8 NAE H9 120.280 1.85 -25U C4 C5 C6 119.892 1.50 -25U C4 C5 CAF 120.054 1.50 -25U C6 C5 CAF 120.054 1.50 -25U C5 CAF CAG 176.822 1.59 -25U CAF CAG CBB 180.000 3.00 -25U CAG CBB CAY 110.391 2.26 -25U CAG CBB H10 110.098 1.50 -25U CAG CBB H11 110.098 1.50 -25U CAY CBB H10 108.985 1.50 -25U CAY CBB H11 108.985 1.50 -25U H10 CBB H11 107.820 1.50 -25U CBB CAY CAN 121.167 1.50 -25U CBB CAY CAM 121.167 1.50 -25U CAN CAY CAM 117.665 1.50 -25U CAY CAN CAX 121.914 1.50 -25U CAY CAN H12 118.864 1.50 -25U CAX CAN H12 119.223 1.50 -25U CAY CAM CAV 120.862 1.50 -25U CAY CAM H13 119.472 1.50 -25U CAV CAM H13 119.667 1.50 -25U CAM CAV CAL 120.288 1.50 -25U CAM CAV H14 119.862 1.50 -25U CAL CAV H14 119.850 1.50 -25U CAX CAL CAV 121.253 1.50 -25U CAX CAL H15 119.294 1.50 -25U CAV CAL H15 119.453 1.50 -25U CAN CAX CAW 120.791 1.53 -25U CAN CAX CAL 118.018 1.50 -25U CAW CAX CAL 121.191 1.50 -25U CAJ CAW CAX 122.614 1.50 -25U CAJ CAW CAK 114.772 1.50 -25U CAX CAW CAK 122.614 1.50 -25U NAO CAJ CAW 123.408 1.50 -25U NAO CAJ H16 118.268 1.50 -25U CAW CAJ H16 118.325 1.50 -25U CAJ NAO CAI 115.761 1.50 -25U NAO CAI NAP 126.891 1.50 -25U NAO CAI H17 116.554 1.50 -25U NAP CAI H17 116.554 1.50 -25U CAI NAP CAK 115.761 1.50 -25U CAW CAK NAP 123.408 1.50 -25U CAW CAK H18 118.325 1.50 -25U NAP CAK H18 118.268 1.50 +25U CAO CAA H1 109.516 1.50 +25U CAO CAA H2 109.516 1.50 +25U CAO CAA H3 109.516 1.50 +25U H1 CAA H2 109.418 1.57 +25U H1 CAA H3 109.418 1.57 +25U H2 CAA H3 109.418 1.57 +25U CAA CAO C4 112.756 3.00 +25U CAA CAO H4 109.226 3.00 +25U CAA CAO H5 109.226 3.00 +25U C4 CAO H4 108.956 1.50 +25U C4 CAO H5 108.956 1.50 +25U H4 CAO H5 106.738 3.00 +25U N3 C4 CAO 116.852 2.16 +25U N3 C4 C5 120.490 1.50 +25U CAO C4 C5 122.658 1.50 +25U C2 N3 C4 116.811 1.50 +25U NAD C2 N3 117.248 1.50 +25U NAD C2 N1 116.812 1.50 +25U N3 C2 N1 125.941 1.50 +25U C2 NAD H6 119.879 3.00 +25U C2 NAD H7 119.879 3.00 +25U H6 NAD H7 120.242 3.00 +25U C2 N1 C6 116.740 1.50 +25U N1 C6 C5 120.470 1.50 +25U N1 C6 NAE 117.095 1.50 +25U C5 C6 NAE 122.435 1.50 +25U C6 NAE H8 119.897 3.00 +25U C6 NAE H9 119.897 3.00 +25U H8 NAE H9 120.206 3.00 +25U C4 C5 C6 119.549 2.35 +25U C4 C5 CAF 120.153 2.34 +25U C6 C5 CAF 120.298 1.50 +25U C5 CAF CAG 180.000 3.00 +25U CAF CAG CBB 180.000 3.00 +25U CAG CBB CAY 111.099 3.00 +25U CAG CBB H10 108.778 1.50 +25U CAG CBB H11 108.778 1.50 +25U CAY CBB H10 109.027 1.50 +25U CAY CBB H11 109.027 1.50 +25U H10 CBB H11 108.071 1.50 +25U CBB CAY CAN 121.036 2.39 +25U CBB CAY CAM 121.036 2.39 +25U CAN CAY CAM 117.929 2.83 +25U CAY CAN CAX 121.802 1.50 +25U CAY CAN H12 118.949 1.50 +25U CAX CAN H12 119.250 1.50 +25U CAY CAM CAV 120.884 1.50 +25U CAY CAM H13 119.459 1.50 +25U CAV CAM H13 119.657 1.50 +25U CAM CAV CAL 120.301 1.50 +25U CAM CAV H14 119.855 1.50 +25U CAL CAV H14 119.843 1.50 +25U CAX CAL CAV 121.135 1.50 +25U CAX CAL H15 119.359 1.50 +25U CAV CAL H15 119.506 1.50 +25U CAN CAX CAW 120.747 3.00 +25U CAN CAX CAL 117.949 1.50 +25U CAW CAX CAL 121.303 1.50 +25U CAJ CAW CAX 122.635 1.50 +25U CAJ CAW CAK 114.730 1.50 +25U CAX CAW CAK 122.635 1.50 +25U NAO CAJ CAW 123.492 1.50 +25U NAO CAJ H16 118.240 1.50 +25U CAW CAJ H16 118.274 1.50 +25U CAJ NAO CAI 115.592 1.50 +25U NAO CAI NAP 127.089 1.50 +25U NAO CAI H17 116.455 1.50 +25U NAP CAI H17 116.455 1.50 +25U CAI NAP CAK 115.592 1.50 +25U CAW CAK NAP 123.492 1.50 +25U CAW CAK H18 118.274 1.50 +25U NAP CAK H18 118.240 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -208,97 +258,121 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -25U sp3_sp3_1 H1 CAA CAO C4 180.000 10.0 3 -25U other_tor_3 C5 CAF CAG CBB 180.000 10.0 1 -25U sp3_sp3_10 CAF CAG CBB CAY 180.000 10.0 3 -25U sp2_sp3_8 CAN CAY CBB CAG -90.000 10.0 6 -25U const_26 CAX CAN CAY CBB 180.000 10.0 2 -25U const_50 CAV CAM CAY CBB 180.000 10.0 2 -25U const_30 CAY CAN CAX CAW 180.000 10.0 2 -25U const_41 CAY CAM CAV CAL 0.000 10.0 2 -25U const_37 CAX CAL CAV CAM 0.000 10.0 2 -25U const_33 CAV CAL CAX CAN 0.000 10.0 2 -25U sp2_sp2_9 CAJ CAW CAX CAN 180.000 5.0 2 -25U const_14 NAO CAJ CAW CAX 180.000 10.0 2 -25U const_53 NAP CAK CAW CAJ 0.000 10.0 2 -25U sp2_sp3_2 N3 C4 CAO CAA -90.000 10.0 6 -25U const_17 CAW CAJ NAO CAI 0.000 10.0 2 -25U const_19 NAP CAI NAO CAJ 0.000 10.0 2 -25U const_21 NAO CAI NAP CAK 0.000 10.0 2 -25U const_23 CAW CAK NAP CAI 0.000 10.0 2 -25U const_sp2_sp2_2 CAO C4 N3 C2 180.000 5.0 2 -25U const_48 CAO C4 C5 CAF 0.000 10.0 2 -25U const_sp2_sp2_4 NAD C2 N3 C4 180.000 5.0 2 -25U sp2_sp2_1 N3 C2 NAD H6 180.000 5.0 2 -25U const_sp2_sp2_6 NAD C2 N1 C6 180.000 5.0 2 -25U const_sp2_sp2_8 NAE C6 N1 C2 180.000 5.0 2 -25U sp2_sp2_7 N1 C6 NAE H8 0.000 5.0 2 -25U const_12 CAF C5 C6 NAE 0.000 10.0 2 -25U other_tor_1 CAG CAF C5 C4 90.000 10.0 1 +25U sp3_sp3_1 H1 CAA CAO C4 180.000 10.0 3 +25U sp2_sp3_1 CAN CAY CBB CAG -90.000 20.0 6 +25U const_0 CAX CAN CAY CBB 180.000 0.0 1 +25U const_1 CAV CAM CAY CBB 180.000 0.0 1 +25U const_2 CAY CAN CAX CAW 180.000 0.0 1 +25U const_3 CAY CAM CAV CAL 0.000 0.0 1 +25U const_4 CAX CAL CAV CAM 0.000 0.0 1 +25U const_5 CAV CAL CAX CAN 0.000 0.0 1 +25U sp2_sp2_1 CAJ CAW CAX CAN 180.000 5.0 2 +25U const_6 NAO CAJ CAW CAX 180.000 0.0 1 +25U const_7 NAP CAK CAW CAJ 0.000 0.0 1 +25U sp2_sp3_2 N3 C4 CAO CAA -90.000 20.0 6 +25U const_8 CAW CAJ NAO CAI 0.000 0.0 1 +25U const_9 NAP CAI NAO CAJ 0.000 0.0 1 +25U const_10 NAO CAI NAP CAK 0.000 0.0 1 +25U const_11 CAW CAK NAP CAI 0.000 0.0 1 +25U const_12 CAO C4 N3 C2 180.000 0.0 1 +25U const_13 CAO C4 C5 CAF 0.000 0.0 1 +25U const_14 NAD C2 N3 C4 180.000 0.0 1 +25U sp2_sp2_2 N3 C2 NAD H6 180.000 5.0 2 +25U const_15 NAD C2 N1 C6 180.000 0.0 1 +25U const_16 NAE C6 N1 C2 180.000 0.0 1 +25U sp2_sp2_3 N1 C6 NAE H8 0.000 5.0 2 +25U const_17 CAF C5 C6 NAE 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -25U plan-1 CAL 0.020 -25U plan-1 CAM 0.020 -25U plan-1 CAN 0.020 -25U plan-1 CAV 0.020 -25U plan-1 CAW 0.020 -25U plan-1 CAX 0.020 -25U plan-1 CAY 0.020 -25U plan-1 CBB 0.020 -25U plan-1 H12 0.020 -25U plan-1 H13 0.020 -25U plan-1 H14 0.020 -25U plan-1 H15 0.020 -25U plan-2 CAI 0.020 -25U plan-2 CAJ 0.020 -25U plan-2 CAK 0.020 -25U plan-2 CAW 0.020 -25U plan-2 CAX 0.020 -25U plan-2 H16 0.020 -25U plan-2 H17 0.020 -25U plan-2 H18 0.020 -25U plan-2 NAO 0.020 -25U plan-2 NAP 0.020 -25U plan-3 C2 0.020 -25U plan-3 C4 0.020 -25U plan-3 C5 0.020 -25U plan-3 C6 0.020 -25U plan-3 CAF 0.020 -25U plan-3 CAO 0.020 -25U plan-3 N1 0.020 -25U plan-3 N3 0.020 -25U plan-3 NAD 0.020 -25U plan-3 NAE 0.020 -25U plan-4 C2 0.020 -25U plan-4 H6 0.020 -25U plan-4 H7 0.020 -25U plan-4 NAD 0.020 -25U plan-5 C6 0.020 -25U plan-5 H8 0.020 -25U plan-5 H9 0.020 -25U plan-5 NAE 0.020 +25U plan-1 CAL 0.020 +25U plan-1 CAM 0.020 +25U plan-1 CAN 0.020 +25U plan-1 CAV 0.020 +25U plan-1 CAW 0.020 +25U plan-1 CAX 0.020 +25U plan-1 CAY 0.020 +25U plan-1 CBB 0.020 +25U plan-1 H12 0.020 +25U plan-1 H13 0.020 +25U plan-1 H14 0.020 +25U plan-1 H15 0.020 +25U plan-2 CAI 0.020 +25U plan-2 CAJ 0.020 +25U plan-2 CAK 0.020 +25U plan-2 CAW 0.020 +25U plan-2 CAX 0.020 +25U plan-2 H16 0.020 +25U plan-2 H17 0.020 +25U plan-2 H18 0.020 +25U plan-2 NAO 0.020 +25U plan-2 NAP 0.020 +25U plan-3 C2 0.020 +25U plan-3 C4 0.020 +25U plan-3 C5 0.020 +25U plan-3 C6 0.020 +25U plan-3 CAF 0.020 +25U plan-3 CAO 0.020 +25U plan-3 N1 0.020 +25U plan-3 N3 0.020 +25U plan-3 NAD 0.020 +25U plan-3 NAE 0.020 +25U plan-4 C2 0.020 +25U plan-4 H6 0.020 +25U plan-4 H7 0.020 +25U plan-4 NAD 0.020 +25U plan-5 C6 0.020 +25U plan-5 H8 0.020 +25U plan-5 H9 0.020 +25U plan-5 NAE 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +25U ring-1 CAY YES +25U ring-1 CAN YES +25U ring-1 CAM YES +25U ring-1 CAV YES +25U ring-1 CAL YES +25U ring-1 CAX YES +25U ring-2 CAW YES +25U ring-2 CAJ YES +25U ring-2 NAO YES +25U ring-2 CAI YES +25U ring-2 NAP YES +25U ring-2 CAK YES +25U ring-3 C4 YES +25U ring-3 N3 YES +25U ring-3 C2 YES +25U ring-3 N1 YES +25U ring-3 C6 YES +25U ring-3 C5 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -25U SMILES ACDLabs 12.01 n3c(c(C#CCc2cccc(c1cncnc1)c2)c(nc3N)N)CC -25U InChI InChI 1.03 InChI=1S/C19H18N6/c1-2-17-16(18(20)25-19(21)24-17)8-4-6-13-5-3-7-14(9-13)15-10-22-12-23-11-15/h3,5,7,9-12H,2,6H2,1H3,(H4,20,21,24,25) -25U InChIKey InChI 1.03 UEZKDWYIIOOENX-UHFFFAOYSA-N -25U SMILES_CANONICAL CACTVS 3.370 CCc1nc(N)nc(N)c1C#CCc2cccc(c2)c3cncnc3 -25U SMILES CACTVS 3.370 CCc1nc(N)nc(N)c1C#CCc2cccc(c2)c3cncnc3 -25U SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CCc1c(c(nc(n1)N)N)C#CCc2cccc(c2)c3cncnc3 -25U SMILES "OpenEye OEToolkits" 1.7.6 CCc1c(c(nc(n1)N)N)C#CCc2cccc(c2)c3cncnc3 +25U SMILES ACDLabs 12.01 "n3c(c(C#CCc2cccc(c1cncnc1)c2)c(nc3N)N)CC" +25U InChI InChI 1.03 "InChI=1S/C19H18N6/c1-2-17-16(18(20)25-19(21)24-17)8-4-6-13-5-3-7-14(9-13)15-10-22-12-23-11-15/h3,5,7,9-12H,2,6H2,1H3,(H4,20,21,24,25)" +25U InChIKey InChI 1.03 UEZKDWYIIOOENX-UHFFFAOYSA-N +25U SMILES_CANONICAL CACTVS 3.370 "CCc1nc(N)nc(N)c1C#CCc2cccc(c2)c3cncnc3" +25U SMILES CACTVS 3.370 "CCc1nc(N)nc(N)c1C#CCc2cccc(c2)c3cncnc3" +25U SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCc1c(c(nc(n1)N)N)C#CCc2cccc(c2)c3cncnc3" +25U SMILES "OpenEye OEToolkits" 1.7.6 "CCc1c(c(nc(n1)N)N)C#CCc2cccc(c2)c3cncnc3" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -25U acedrg 243 "dictionary generator" -25U acedrg_database 11 "data source" -25U rdkit 2017.03.2 "Chemoinformatics tool" -25U refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +25U acedrg 326 "dictionary generator" +25U acedrg_database 12 "data source" +25U rdkit 2023.03.3 "Chemoinformatics tool" +25U servalcat 0.4.120 'optimization tool' diff --git a/2/27F.cif b/2/27F.cif index fe7c2970a..5cbe29a31 100644 --- a/2/27F.cif +++ b/2/27F.cif @@ -7,87 +7,121 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -27F 27F 4-(4-OXO-1,4-DIHYDROQUINAZOLIN-2-YL)BENZONITRILE NON-POLYMER 28 19 . +27F 27F "4-(4-OXO-1,4-DIHYDROQUINAZOLIN-2-YL)BENZONITRILE" NON-POLYMER 28 19 . data_comp_27F loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -27F CAB C CR6 0 8.956 41.635 15.065 -27F OAA O O 0 8.558 40.692 14.379 -27F CAK C CR66 0 9.655 42.801 14.529 -27F CAJ C CR16 0 9.941 42.946 13.145 -27F CAI C CR16 0 10.602 44.069 12.708 -27F CAH C CR16 0 10.995 45.067 13.622 -27F CAG C CR16 0 10.729 44.944 14.958 -27F CAF C CR66 0 10.054 43.810 15.445 -27F CAD C CR6 0 9.167 42.650 17.246 -27F CAL C CR6 0 8.907 42.571 18.695 -27F CAQ C CR16 0 9.963 42.552 19.607 -27F CAP C CR16 0 9.720 42.478 20.968 -27F CAO C CR6 0 8.413 42.421 21.437 -27F CAR C CSP 0 8.157 42.344 22.853 -27F NAS N NSP 0 7.948 42.323 23.983 -27F CAN C CR16 0 7.352 42.439 20.539 -27F N N NR6 0 8.748 41.628 16.422 -27F CAM C CR16 0 7.600 42.513 19.179 -27F N1 N NRD6 0 9.791 43.703 16.809 -27F HAJ H H 0 9.682 42.286 12.533 -27F HAI H H 0 10.795 44.172 11.789 -27F HAH H H 0 11.449 45.833 13.309 -27F HAG H H 0 10.997 45.619 15.559 -27F HAQ H H 0 10.853 42.591 19.295 -27F HAP H H 0 10.442 42.467 21.571 -27F HAN H H 0 6.465 42.400 20.850 -27F H H H 0 8.329 40.940 16.779 -27F HAM H H 0 6.875 42.525 18.574 +27F CAB CAB C CR6 0 8.792 41.725 14.981 +27F OAA OAA O O 0 8.298 40.863 14.257 +27F CAK CAK C CR66 0 9.602 42.832 14.507 +27F CAJ CAJ C CR16 0 9.885 43.000 13.147 +27F CAI CAI C CR16 0 10.655 44.059 12.739 +27F CAH CAH C CR16 0 11.154 44.969 13.679 +27F CAG CAG C CR16 0 10.883 44.815 15.007 +27F CAF CAF C CR66 0 10.098 43.737 15.446 +27F CAD CAD C CR6 0 9.139 42.614 17.221 +27F CAL CAL C CR6 0 8.884 42.550 18.693 +27F CAQ CAQ C CR16 0 9.745 43.206 19.580 +27F CAP CAP C CR16 0 9.542 43.151 20.945 +27F CAO CAO C CR6 0 8.482 42.422 21.460 +27F CAR CAR C CSP 0 8.271 42.363 22.884 +27F NAS NAS N NSP 0 8.104 42.315 24.013 +27F CAN CAN C CR16 0 7.627 41.751 20.603 +27F N N N NH1 0 8.595 41.702 16.337 +27F CAM CAM C CR16 0 7.835 41.802 19.238 +27F N1 N1 N N20 0 9.841 43.612 16.801 +27F HAJ HAJ H H 0 9.554 42.394 12.515 +27F HAI HAI H H 0 10.849 44.175 11.822 +27F HAH HAH H H 0 11.683 45.697 13.392 +27F HAG HAG H H 0 11.222 45.432 15.635 +27F HAQ HAQ H H 0 10.471 43.708 19.250 +27F HAP HAP H H 0 10.128 43.610 21.524 +27F HAN HAN H H 0 6.904 41.253 20.947 +27F H H H H 0 8.128 41.042 16.645 +27F HAM HAM H H 0 7.236 41.348 18.670 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +27F CAB C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|H<1>,1|N<2>,3|C<3>} +27F OAA O(C[6a]C[6a,6a]N[6a]) +27F CAK C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){2|C<3>,3|H<1>} +27F CAJ C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<1>} +27F CAI C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +27F CAH C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +27F CAG C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +27F CAF C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|N<3>,1|O<1>,2|C<3>,2|H<1>} +27F CAD C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(N[6a]C[6a]H){1|O<1>,2|H<1>,4|C<3>} +27F CAL C[6a](C[6a]C[6a]H)2(C[6a]N[6a]2){3|C<3>,3|H<1>} +27F CAQ C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>,1|N<2>,1|N<3>} +27F CAP C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +27F CAO C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +27F CAR C(C[6a]C[6a]2)(N) +27F NAS N(CC[6a]) +27F CAN C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +27F N N[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(H){4|C<3>} +27F CAM C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>,1|N<2>,1|N<3>} +27F N1 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a]){2|H<1>,5|C<3>} +27F HAJ H(C[6a]C[6a,6a]C[6a]) +27F HAI H(C[6a]C[6a]2) +27F HAH H(C[6a]C[6a]2) +27F HAG H(C[6a]C[6a,6a]C[6a]) +27F HAQ H(C[6a]C[6a]2) +27F HAP H(C[6a]C[6a]2) +27F HAN H(C[6a]C[6a]2) +27F H H(N[6a]C[6a]2) +27F HAM H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -27F CAB OAA DOUBLE n 1.232 0.0104 1.232 0.0104 -27F CAB CAK SINGLE y 1.460 0.0100 1.460 0.0100 -27F CAB N SINGLE y 1.366 0.0101 1.366 0.0101 -27F CAK CAJ DOUBLE y 1.418 0.0111 1.418 0.0111 -27F CAK CAF SINGLE y 1.419 0.0129 1.419 0.0129 -27F CAJ CAI SINGLE y 1.371 0.0100 1.371 0.0100 -27F CAI CAH DOUBLE y 1.401 0.0132 1.401 0.0132 -27F CAH CAG SINGLE y 1.363 0.0103 1.363 0.0103 -27F CAG CAF DOUBLE y 1.403 0.0100 1.403 0.0100 -27F CAF N1 SINGLE y 1.391 0.0100 1.391 0.0100 -27F CAD CAL SINGLE n 1.473 0.0100 1.473 0.0100 -27F CAD N SINGLE y 1.370 0.0100 1.370 0.0100 -27F CAD N1 DOUBLE y 1.294 0.0100 1.294 0.0100 -27F CAL CAM SINGLE y 1.392 0.0100 1.392 0.0100 -27F CAL CAQ DOUBLE y 1.392 0.0100 1.392 0.0100 +27F CAB OAA DOUBLE n 1.229 0.0100 1.229 0.0100 +27F CAB CAK SINGLE y 1.453 0.0100 1.453 0.0100 +27F CAB N SINGLE y 1.369 0.0100 1.369 0.0100 +27F CAK CAJ DOUBLE y 1.398 0.0100 1.398 0.0100 +27F CAK CAF SINGLE y 1.397 0.0100 1.397 0.0100 +27F CAJ CAI SINGLE y 1.372 0.0100 1.372 0.0100 +27F CAI CAH DOUBLE y 1.401 0.0145 1.401 0.0145 +27F CAH CAG SINGLE y 1.364 0.0110 1.364 0.0110 +27F CAG CAF DOUBLE y 1.404 0.0100 1.404 0.0100 +27F CAF N1 SINGLE y 1.385 0.0112 1.385 0.0112 +27F CAD CAL SINGLE n 1.480 0.0110 1.480 0.0110 +27F CAD N SINGLE y 1.376 0.0100 1.376 0.0100 +27F CAD N1 DOUBLE y 1.287 0.0100 1.287 0.0100 +27F CAL CAM SINGLE y 1.391 0.0116 1.391 0.0116 +27F CAL CAQ DOUBLE y 1.391 0.0116 1.391 0.0116 27F CAN CAM DOUBLE y 1.381 0.0100 1.381 0.0100 -27F CAO CAN SINGLE y 1.386 0.0109 1.386 0.0109 -27F CAO CAR SINGLE n 1.441 0.0112 1.441 0.0112 -27F CAP CAO DOUBLE y 1.386 0.0109 1.386 0.0109 -27F CAR NAS TRIPLE n 1.149 0.0200 1.149 0.0200 +27F CAO CAN SINGLE y 1.388 0.0115 1.388 0.0115 +27F CAO CAR SINGLE n 1.440 0.0107 1.440 0.0107 +27F CAP CAO DOUBLE y 1.388 0.0115 1.388 0.0115 +27F CAR NAS TRIPLE n 1.143 0.0104 1.143 0.0104 27F CAQ CAP SINGLE y 1.381 0.0100 1.381 0.0100 -27F CAJ HAJ SINGLE n 1.082 0.0130 0.937 0.0161 -27F CAI HAI SINGLE n 1.082 0.0130 0.944 0.0184 -27F CAH HAH SINGLE n 1.082 0.0130 0.944 0.0200 -27F CAG HAG SINGLE n 1.082 0.0130 0.943 0.0197 -27F CAQ HAQ SINGLE n 1.082 0.0130 0.944 0.0171 -27F CAP HAP SINGLE n 1.082 0.0130 0.941 0.0168 -27F CAN HAN SINGLE n 1.082 0.0130 0.941 0.0168 -27F N H SINGLE n 1.016 0.0100 0.880 0.0200 -27F CAM HAM SINGLE n 1.082 0.0130 0.944 0.0171 +27F CAJ HAJ SINGLE n 1.085 0.0150 0.937 0.0139 +27F CAI HAI SINGLE n 1.085 0.0150 0.944 0.0200 +27F CAH HAH SINGLE n 1.085 0.0150 0.944 0.0200 +27F CAG HAG SINGLE n 1.085 0.0150 0.944 0.0200 +27F CAQ HAQ SINGLE n 1.085 0.0150 0.944 0.0162 +27F CAP HAP SINGLE n 1.085 0.0150 0.943 0.0163 +27F CAN HAN SINGLE n 1.085 0.0150 0.943 0.0163 +27F N H SINGLE n 1.013 0.0120 0.866 0.0100 +27F CAM HAM SINGLE n 1.085 0.0150 0.944 0.0162 loop_ _chem_comp_angle.comp_id @@ -96,53 +130,53 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -27F OAA CAB CAK 123.830 1.50 -27F OAA CAB N 119.813 1.50 -27F CAK CAB N 116.357 1.50 -27F CAB CAK CAJ 120.661 1.50 -27F CAB CAK CAF 119.100 1.50 -27F CAJ CAK CAF 120.239 1.50 -27F CAK CAJ CAI 119.807 1.50 -27F CAK CAJ HAJ 120.283 1.50 -27F CAI CAJ HAJ 119.910 1.50 -27F CAJ CAI CAH 120.241 1.50 -27F CAJ CAI HAI 119.908 1.50 -27F CAH CAI HAI 119.852 1.50 -27F CAI CAH CAG 120.636 1.50 -27F CAI CAH HAH 119.756 1.50 -27F CAG CAH HAH 119.608 1.50 -27F CAH CAG CAF 120.150 1.50 -27F CAH CAG HAG 120.209 1.50 -27F CAF CAG HAG 119.641 1.50 -27F CAK CAF CAG 118.928 1.50 -27F CAK CAF N1 122.653 1.50 -27F CAG CAF N1 118.419 1.50 -27F CAL CAD N 120.068 1.53 -27F CAL CAD N1 117.868 1.50 -27F N CAD N1 122.063 1.50 -27F CAD CAL CAM 120.575 1.71 -27F CAD CAL CAQ 120.575 1.71 -27F CAM CAL CAQ 118.849 1.50 -27F CAL CAQ CAP 120.654 1.50 -27F CAL CAQ HAQ 119.817 1.50 -27F CAP CAQ HAQ 119.529 1.50 -27F CAO CAP CAQ 119.895 1.50 -27F CAO CAP HAP 120.357 1.50 -27F CAQ CAP HAP 119.747 1.50 -27F CAN CAO CAR 119.974 1.50 -27F CAN CAO CAP 120.053 1.50 -27F CAR CAO CAP 119.981 1.50 -27F CAO CAR NAS 177.968 1.50 -27F CAM CAN CAO 119.895 1.50 -27F CAM CAN HAN 119.747 1.50 -27F CAO CAN HAN 120.357 1.50 -27F CAB N CAD 121.155 2.37 -27F CAB N H 119.288 1.50 -27F CAD N H 119.557 1.58 -27F CAL CAM CAN 120.654 1.50 -27F CAL CAM HAM 119.817 1.50 -27F CAN CAM HAM 119.529 1.50 -27F CAF N1 CAD 118.672 1.50 +27F OAA CAB CAK 124.369 1.50 +27F OAA CAB N 121.220 1.50 +27F CAK CAB N 114.412 1.50 +27F CAB CAK CAJ 121.004 1.50 +27F CAB CAK CAF 118.734 1.50 +27F CAJ CAK CAF 120.262 1.50 +27F CAK CAJ CAI 119.831 1.50 +27F CAK CAJ HAJ 120.264 1.50 +27F CAI CAJ HAJ 119.905 1.50 +27F CAJ CAI CAH 120.247 1.50 +27F CAJ CAI HAI 119.892 1.50 +27F CAH CAI HAI 119.861 1.50 +27F CAI CAH CAG 120.642 1.50 +27F CAI CAH HAH 119.760 1.50 +27F CAG CAH HAH 119.598 1.50 +27F CAH CAG CAF 120.139 1.50 +27F CAH CAG HAG 120.183 1.50 +27F CAF CAG HAG 119.679 1.50 +27F CAK CAF CAG 118.879 1.50 +27F CAK CAF N1 122.408 1.50 +27F CAG CAF N1 118.713 1.50 +27F CAL CAD N 118.559 3.00 +27F CAL CAD N1 118.851 2.95 +27F N CAD N1 122.589 1.50 +27F CAD CAL CAM 120.454 3.00 +27F CAD CAL CAQ 120.454 3.00 +27F CAM CAL CAQ 119.093 1.50 +27F CAL CAQ CAP 120.453 1.50 +27F CAL CAQ HAQ 119.944 1.50 +27F CAP CAQ HAQ 119.603 1.50 +27F CAO CAP CAQ 119.922 1.50 +27F CAO CAP HAP 120.312 1.50 +27F CAQ CAP HAP 119.766 1.50 +27F CAN CAO CAR 119.921 1.50 +27F CAN CAO CAP 120.158 1.50 +27F CAR CAO CAP 119.921 1.50 +27F CAO CAR NAS 180.000 3.00 +27F CAM CAN CAO 119.922 1.50 +27F CAM CAN HAN 119.766 1.50 +27F CAO CAN HAN 120.312 1.50 +27F CAB N CAD 123.812 1.50 +27F CAB N H 117.528 1.65 +27F CAD N H 118.662 1.50 +27F CAL CAM CAN 120.453 1.50 +27F CAL CAM HAM 119.944 1.50 +27F CAN CAM HAM 119.603 1.50 +27F CAF N1 CAD 118.043 1.50 loop_ _chem_comp_tor.comp_id @@ -154,25 +188,24 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -27F const_59 OAA CAB N CAD 180.000 10.0 2 -27F const_sp2_sp2_4 OAA CAB CAK CAJ 0.000 5.0 2 -27F const_53 CAO CAP CAQ CAL 0.000 10.0 2 -27F const_51 CAR CAO CAP CAQ 180.000 10.0 2 -27F other_tor_1 NAS CAR CAO CAN 90.000 10.0 1 -27F const_46 CAM CAN CAO CAR 180.000 10.0 2 -27F const_41 CAL CAM CAN CAO 0.000 10.0 2 -27F const_18 CAI CAJ CAK CAB 180.000 10.0 2 -27F const_sp2_sp2_6 CAG CAF CAK CAB 180.000 5.0 2 -27F const_21 CAH CAI CAJ CAK 0.000 10.0 2 -27F const_25 CAG CAH CAI CAJ 0.000 10.0 2 -27F const_29 CAF CAG CAH CAI 0.000 10.0 2 -27F const_33 CAK CAF CAG CAH 0.000 10.0 2 -27F const_sp2_sp2_9 CAK CAF N1 CAD 0.000 5.0 2 -27F const_15 CAL CAD N CAB 180.000 10.0 2 -27F const_12 CAL CAD N1 CAF 180.000 10.0 2 -27F sp2_sp2_1 N CAD CAL CAM 180.000 5.0 2 -27F const_63 CAD CAL CAQ CAP 180.000 10.0 2 -27F const_39 CAD CAL CAM CAN 180.000 10.0 2 +27F const_0 OAA CAB N CAD 180.000 0.0 1 +27F const_1 OAA CAB CAK CAJ 0.000 0.0 1 +27F const_2 CAO CAP CAQ CAL 0.000 0.0 1 +27F const_3 CAR CAO CAP CAQ 180.000 0.0 1 +27F const_4 CAM CAN CAO CAR 180.000 0.0 1 +27F const_5 CAL CAM CAN CAO 0.000 0.0 1 +27F const_6 CAI CAJ CAK CAB 180.000 0.0 1 +27F const_7 CAG CAF CAK CAB 180.000 0.0 1 +27F const_8 CAH CAI CAJ CAK 0.000 0.0 1 +27F const_9 CAG CAH CAI CAJ 0.000 0.0 1 +27F const_10 CAF CAG CAH CAI 0.000 0.0 1 +27F const_11 CAK CAF CAG CAH 0.000 0.0 1 +27F const_12 CAK CAF N1 CAD 0.000 0.0 1 +27F const_13 CAL CAD N CAB 180.000 0.0 1 +27F const_14 CAL CAD N1 CAF 180.000 0.0 1 +27F sp2_sp2_1 N CAD CAL CAM 180.000 5.0 2 +27F const_15 CAD CAL CAQ CAP 180.000 0.0 1 +27F const_16 CAD CAL CAM CAN 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -183,18 +216,12 @@ _chem_comp_plane_atom.dist_esd 27F plan-1 CAD 0.020 27F plan-1 CAF 0.020 27F plan-1 CAG 0.020 -27F plan-1 CAH 0.020 -27F plan-1 CAI 0.020 27F plan-1 CAJ 0.020 27F plan-1 CAK 0.020 27F plan-1 CAL 0.020 -27F plan-1 H 0.020 -27F plan-1 HAG 0.020 -27F plan-1 HAH 0.020 -27F plan-1 HAI 0.020 -27F plan-1 HAJ 0.020 -27F plan-1 N 0.020 -27F plan-1 N1 0.020 +27F plan-1 H 0.020 +27F plan-1 N 0.020 +27F plan-1 N1 0.020 27F plan-1 OAA 0.020 27F plan-2 CAD 0.020 27F plan-2 CAL 0.020 @@ -208,6 +235,42 @@ _chem_comp_plane_atom.dist_esd 27F plan-2 HAN 0.020 27F plan-2 HAP 0.020 27F plan-2 HAQ 0.020 +27F plan-3 CAB 0.020 +27F plan-3 CAF 0.020 +27F plan-3 CAG 0.020 +27F plan-3 CAH 0.020 +27F plan-3 CAI 0.020 +27F plan-3 CAJ 0.020 +27F plan-3 CAK 0.020 +27F plan-3 HAG 0.020 +27F plan-3 HAH 0.020 +27F plan-3 HAI 0.020 +27F plan-3 HAJ 0.020 +27F plan-3 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +27F ring-1 CAB YES +27F ring-1 CAK YES +27F ring-1 CAF YES +27F ring-1 CAD YES +27F ring-1 N YES +27F ring-1 N1 YES +27F ring-2 CAL YES +27F ring-2 CAQ YES +27F ring-2 CAP YES +27F ring-2 CAO YES +27F ring-2 CAN YES +27F ring-2 CAM YES +27F ring-3 CAK YES +27F ring-3 CAJ YES +27F ring-3 CAI YES +27F ring-3 CAH YES +27F ring-3 CAG YES +27F ring-3 CAF YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -215,20 +278,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -27F SMILES ACDLabs 12.01 N#Cc3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3 -27F InChI InChI 1.03 InChI=1S/C15H9N3O/c16-9-10-5-7-11(8-6-10)14-17-13-4-2-1-3-12(13)15(19)18-14/h1-8H,(H,17,18,19) -27F InChIKey InChI 1.03 KINPFEIFSJMYNL-UHFFFAOYSA-N -27F SMILES_CANONICAL CACTVS 3.385 O=C1NC(=Nc2ccccc12)c3ccc(cc3)C#N -27F SMILES CACTVS 3.385 O=C1NC(=Nc2ccccc12)c3ccc(cc3)C#N -27F SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)C#N -27F SMILES "OpenEye OEToolkits" 1.9.2 c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)C#N +27F SMILES ACDLabs 12.01 "N#Cc3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3" +27F InChI InChI 1.03 "InChI=1S/C15H9N3O/c16-9-10-5-7-11(8-6-10)14-17-13-4-2-1-3-12(13)15(19)18-14/h1-8H,(H,17,18,19)" +27F InChIKey InChI 1.03 KINPFEIFSJMYNL-UHFFFAOYSA-N +27F SMILES_CANONICAL CACTVS 3.385 "O=C1NC(=Nc2ccccc12)c3ccc(cc3)C#N" +27F SMILES CACTVS 3.385 "O=C1NC(=Nc2ccccc12)c3ccc(cc3)C#N" +27F SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)C#N" +27F SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -27F acedrg 243 "dictionary generator" -27F acedrg_database 11 "data source" -27F rdkit 2017.03.2 "Chemoinformatics tool" -27F refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +27F acedrg 326 "dictionary generator" +27F acedrg_database 12 "data source" +27F rdkit 2023.03.3 "Chemoinformatics tool" +27F servalcat 0.4.120 'optimization tool' diff --git a/2/28B.cif b/2/28B.cif index 53230b991..fb9a45ec6 100644 --- a/2/28B.cif +++ b/2/28B.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,78 +7,109 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -28B 28B 3-(5-hydroxy-6-oxo-1,6-dihydropyridin-3-yl)benzonitrile NON-POLYMER 24 16 . -# +28B 28B "3-(5-hydroxy-6-oxo-1,6-dihydropyridin-3-yl)benzonitrile" NON-POLYMER 24 16 . + data_comp_28B -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -28B O01 O O 0 9.170 19.640 -8.374 -28B C02 C CR6 0 9.703 20.378 -9.233 -28B C03 C CR6 0 9.971 21.783 -9.026 -28B O04 O OH1 0 9.637 22.377 -7.833 -28B C05 C CR16 0 10.563 22.532 -10.023 -28B C06 C CR6 0 10.909 21.944 -11.243 -28B C07 C CR6 0 11.547 22.758 -12.313 -28B C08 C CR16 0 12.695 23.508 -12.052 -28B C09 C CR16 0 13.295 24.270 -13.043 -28B C10 C CR16 0 12.764 24.299 -14.317 -28B C11 C CR6 0 11.622 23.561 -14.604 -28B C12 C CSP 0 11.059 23.586 -15.932 -28B N13 N NSP 0 10.636 23.636 -16.999 -28B C14 C CR16 0 11.018 22.795 -13.604 -28B C15 C CR16 0 10.657 20.608 -11.447 -28B N16 N NR6 0 10.063 19.864 -10.440 -28B H1 H H 0 9.699 21.933 -7.098 -28B H2 H H 0 10.737 23.449 -9.883 -28B H3 H H 0 13.068 23.496 -11.184 -28B H4 H H 0 14.072 24.771 -12.846 -28B H5 H H 0 13.176 24.818 -14.985 -28B H6 H H 0 10.243 22.295 -13.799 -28B H7 H H 0 10.884 20.190 -12.266 -28B H8 H H 0 9.901 18.989 -10.582 +28B O01 O01 O O 0 -4.338 0.760 -2.069 +28B C02 C02 C CR6 0 -3.212 0.607 -1.540 +28B C03 C03 C CR6 0 -2.356 1.672 -1.245 +28B O04 O04 O OH1 0 -2.743 2.947 -1.539 +28B C05 C05 C CR16 0 -1.115 1.450 -0.663 +28B C06 C06 C CR6 0 -0.688 0.161 -0.315 +28B C07 C07 C CR6 0 0.665 -0.085 0.286 +28B C08 C08 C CR16 0 1.243 0.822 1.183 +28B C09 C09 C CR16 0 2.484 0.588 1.766 +28B C10 C10 C CR16 0 3.171 -0.578 1.502 +28B C11 C11 C CR6 0 2.607 -1.508 0.643 +28B C12 C12 C CSP 0 3.306 -2.736 0.350 +28B N13 N13 N NSP 0 3.859 -3.709 0.118 +28B C14 C14 C CR16 0 1.362 -1.278 0.066 +28B C15 C15 C CR16 0 -1.542 -0.853 -0.658 +28B N16 N16 N NH1 0 -2.758 -0.627 -1.220 +28B H1 H1 H H 0 -3.525 2.977 -1.895 +28B H2 H2 H H 0 -0.560 2.190 -0.474 +28B H3 H3 H H 0 0.796 1.629 1.379 +28B H4 H4 H H 0 2.858 1.233 2.352 +28B H5 H5 H H 0 4.010 -0.737 1.901 +28B H6 H6 H H 0 1.006 -1.921 -0.529 +28B H7 H7 H H 0 -1.361 -1.790 -0.473 +28B H8 H8 H H 0 -3.299 -1.319 -1.404 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +28B O01 O(C[6a]C[6a]N[6a]) +28B C02 C[6a](C[6a]C[6a]O)(N[6a]C[6a]H)(O){1|C<3>,2|H<1>} +28B C03 C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(OH){1|H<1>,2|C<3>} +28B O04 O(C[6a]C[6a]2)(H) +28B C05 C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +28B C06 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]H){1|O<2>,3|C<3>,3|H<1>} +28B C07 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<2>,1|N<3>,2|C<3>,3|H<1>} +28B C08 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +28B C09 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|C<3>} +28B C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +28B C11 C[6a](C[6a]C[6a]H)2(CN){1|H<1>,2|C<3>} +28B C12 C(C[6a]C[6a]2)(N) +28B N13 N(CC[6a]) +28B C14 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +28B C15 C[6a](C[6a]C[6a]2)(N[6a]C[6a]H)(H){1|H<1>,1|O<1>,3|C<3>} +28B N16 N[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|O<2>,2|C<3>} +28B H1 H(OC[6a]) +28B H2 H(C[6a]C[6a]2) +28B H3 H(C[6a]C[6a]2) +28B H4 H(C[6a]C[6a]2) +28B H5 H(C[6a]C[6a]2) +28B H6 H(C[6a]C[6a]2) +28B H7 H(C[6a]C[6a]N[6a]) +28B H8 H(N[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -28B C12 N13 TRIPLE n 1.149 0.0200 1.149 0.0200 -28B C11 C12 SINGLE n 1.443 0.0100 1.443 0.0100 -28B C10 C11 DOUBLE y 1.386 0.0100 1.386 0.0100 -28B C11 C14 SINGLE y 1.393 0.0100 1.393 0.0100 -28B C09 C10 SINGLE y 1.377 0.0100 1.377 0.0100 -28B C07 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 -28B C08 C09 DOUBLE y 1.384 0.0100 1.384 0.0100 -28B C07 C08 SINGLE y 1.392 0.0100 1.392 0.0100 -28B C06 C07 SINGLE n 1.489 0.0100 1.489 0.0100 -28B C06 C15 DOUBLE y 1.366 0.0160 1.366 0.0160 -28B C15 N16 SINGLE y 1.375 0.0156 1.375 0.0156 -28B C05 C06 SINGLE y 1.394 0.0127 1.394 0.0127 -28B C02 N16 SINGLE y 1.356 0.0100 1.356 0.0100 -28B C03 C05 DOUBLE y 1.378 0.0100 1.378 0.0100 -28B C02 C03 SINGLE y 1.438 0.0162 1.438 0.0162 -28B O01 C02 DOUBLE n 1.251 0.0100 1.251 0.0100 -28B C03 O04 SINGLE n 1.374 0.0155 1.374 0.0155 -28B O04 H1 SINGLE n 0.966 0.0059 0.861 0.0200 -28B C05 H2 SINGLE n 1.082 0.0130 0.944 0.0200 -28B C08 H3 SINGLE n 1.082 0.0130 0.945 0.0170 -28B C09 H4 SINGLE n 1.082 0.0130 0.945 0.0124 -28B C10 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -28B C14 H6 SINGLE n 1.082 0.0130 0.942 0.0131 -28B C15 H7 SINGLE n 1.082 0.0130 0.947 0.0200 -28B N16 H8 SINGLE n 1.016 0.0100 0.900 0.0200 +28B C12 N13 TRIPLE n 1.143 0.0104 1.143 0.0104 +28B C11 C12 SINGLE n 1.443 0.0100 1.443 0.0100 +28B C10 C11 DOUBLE y 1.390 0.0127 1.390 0.0127 +28B C11 C14 SINGLE y 1.391 0.0100 1.391 0.0100 +28B C09 C10 SINGLE y 1.382 0.0121 1.382 0.0121 +28B C07 C14 DOUBLE y 1.392 0.0106 1.392 0.0106 +28B C08 C09 DOUBLE y 1.390 0.0151 1.390 0.0151 +28B C07 C08 SINGLE y 1.393 0.0106 1.393 0.0106 +28B C06 C07 SINGLE n 1.487 0.0100 1.487 0.0100 +28B C06 C15 DOUBLE y 1.364 0.0100 1.364 0.0100 +28B C15 N16 SINGLE y 1.359 0.0100 1.359 0.0100 +28B C05 C06 SINGLE y 1.396 0.0100 1.396 0.0100 +28B C02 N16 SINGLE y 1.355 0.0100 1.355 0.0100 +28B C03 C05 DOUBLE y 1.387 0.0100 1.387 0.0100 +28B C02 C03 SINGLE y 1.398 0.0169 1.398 0.0169 +28B O01 C02 DOUBLE n 1.253 0.0100 1.253 0.0100 +28B C03 O04 SINGLE n 1.360 0.0143 1.360 0.0143 +28B O04 H1 SINGLE n 0.966 0.0059 0.858 0.0200 +28B C05 H2 SINGLE n 1.085 0.0150 0.945 0.0165 +28B C08 H3 SINGLE n 1.085 0.0150 0.945 0.0176 +28B C09 H4 SINGLE n 1.085 0.0150 0.948 0.0134 +28B C10 H5 SINGLE n 1.085 0.0150 0.943 0.0163 +28B C14 H6 SINGLE n 1.085 0.0150 0.946 0.0103 +28B C15 H7 SINGLE n 1.085 0.0150 0.973 0.0200 +28B N16 H8 SINGLE n 1.013 0.0120 0.898 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -87,44 +117,45 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -28B N16 C02 C03 116.390 1.50 -28B N16 C02 O01 119.889 1.50 -28B C03 C02 O01 123.721 1.50 -28B C05 C03 C02 120.760 1.50 -28B C05 C03 O04 119.620 3.00 -28B C02 C03 O04 119.620 3.00 -28B C03 O04 H1 120.000 3.00 -28B C06 C05 C03 120.800 1.50 -28B C06 C05 H2 119.366 1.50 -28B C03 C05 H2 119.834 1.50 -28B C07 C06 C15 120.095 1.63 -28B C07 C06 C05 120.133 1.53 -28B C15 C06 C05 119.772 1.64 -28B C14 C07 C08 118.122 1.50 -28B C14 C07 C06 121.091 1.50 -28B C08 C07 C06 120.787 1.50 -28B C09 C08 C07 121.358 1.50 -28B C09 C08 H3 119.400 1.50 -28B C07 C08 H3 119.242 1.50 -28B C10 C09 C08 120.393 1.50 -28B C10 C09 H4 119.810 1.50 -28B C08 C09 H4 119.797 1.50 -28B C11 C10 C09 119.658 1.50 -28B C11 C10 H5 120.411 1.50 -28B C09 C10 H5 119.931 1.50 -28B C12 C11 C10 120.157 1.50 -28B C12 C11 C14 120.007 1.50 -28B C10 C11 C14 119.836 1.50 -28B N13 C12 C11 177.968 1.50 -28B C11 C14 C07 120.634 1.50 -28B C11 C14 H6 120.012 1.50 -28B C07 C14 H6 119.354 1.50 -28B C06 C15 N16 118.974 3.00 -28B C06 C15 H7 121.055 1.50 -28B N16 C15 H7 119.971 1.97 -28B C15 N16 C02 123.304 1.50 -28B C15 N16 H8 119.373 2.19 -28B C02 N16 H8 117.322 1.78 +28B N16 C02 C03 116.088 1.50 +28B N16 C02 O01 120.818 1.50 +28B C03 C02 O01 123.094 1.50 +28B C05 C03 C02 120.707 1.50 +28B C05 C03 O04 121.319 3.00 +28B C02 C03 O04 117.974 2.58 +28B C03 O04 H1 109.451 3.00 +28B C06 C05 C03 120.701 1.50 +28B C06 C05 H2 119.417 1.50 +28B C03 C05 H2 119.882 1.50 +28B C07 C06 C15 121.333 3.00 +28B C07 C06 C05 121.356 3.00 +28B C15 C06 C05 117.311 1.50 +28B C14 C07 C08 117.914 1.50 +28B C14 C07 C06 120.929 1.50 +28B C08 C07 C06 121.156 1.50 +28B C09 C08 C07 121.100 1.50 +28B C09 C08 H3 119.524 1.50 +28B C07 C08 H3 119.376 1.50 +28B C10 C09 C08 120.266 1.50 +28B C10 C09 H4 119.873 1.50 +28B C08 C09 H4 119.861 1.50 +28B C11 C10 C09 119.288 1.50 +28B C11 C10 H5 120.571 1.50 +28B C09 C10 H5 120.142 1.50 +28B C12 C11 C10 120.018 1.50 +28B C12 C11 C14 119.371 1.50 +28B C10 C11 C14 120.607 1.50 +28B N13 C12 C11 180.000 3.00 +28B C11 C14 C07 120.825 1.50 +28B C11 C14 H6 119.896 1.50 +28B C07 C14 H6 119.279 1.50 +28B C06 C15 N16 121.944 1.50 +28B C06 C15 H7 122.044 3.00 +28B N16 C15 H7 116.012 3.00 +28B C15 N16 C02 123.249 1.50 +28B C15 N16 H8 119.773 2.17 +28B C02 N16 H8 116.978 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -135,69 +166,89 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -28B other_tor_1 N13 C12 C11 C10 90.000 10.0 1 -28B const_27 C12 C11 C14 C07 180.000 10.0 2 -28B const_sp2_sp2_5 C06 C15 N16 C02 0.000 5.0 2 -28B const_sp2_sp2_3 O01 C02 N16 C15 180.000 5.0 2 -28B const_48 O01 C02 C03 O04 0.000 10.0 2 -28B sp2_sp2_5 C05 C03 O04 H1 180.000 5.0 2 -28B const_19 O04 C03 C05 C06 180.000 10.0 2 -28B const_14 C03 C05 C06 C07 180.000 10.0 2 -28B const_11 C07 C06 C15 N16 180.000 10.0 2 -28B sp2_sp2_1 C15 C06 C07 C14 180.000 5.0 2 -28B const_21 C08 C07 C14 C11 0.000 10.0 2 -28B const_41 C14 C07 C08 C09 0.000 10.0 2 -28B const_37 C07 C08 C09 C10 0.000 10.0 2 -28B const_33 C08 C09 C10 C11 0.000 10.0 2 -28B const_30 C09 C10 C11 C12 180.000 10.0 2 +28B const_0 C12 C11 C14 C07 180.000 0.0 1 +28B const_1 C06 C15 N16 C02 0.000 0.0 1 +28B const_2 O01 C02 N16 C15 180.000 0.0 1 +28B const_3 O01 C02 C03 O04 0.000 0.0 1 +28B sp2_sp2_1 C05 C03 O04 H1 180.000 5.0 2 +28B const_4 O04 C03 C05 C06 180.000 0.0 1 +28B const_5 C03 C05 C06 C07 180.000 0.0 1 +28B const_6 C07 C06 C15 N16 180.000 0.0 1 +28B sp2_sp2_2 C15 C06 C07 C14 180.000 5.0 2 +28B const_7 C08 C07 C14 C11 0.000 0.0 1 +28B const_8 C14 C07 C08 C09 0.000 0.0 1 +28B const_9 C07 C08 C09 C10 0.000 0.0 1 +28B const_10 C08 C09 C10 C11 0.000 0.0 1 +28B const_11 C09 C10 C11 C12 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -28B plan-1 C06 0.020 -28B plan-1 C07 0.020 -28B plan-1 C08 0.020 -28B plan-1 C09 0.020 -28B plan-1 C10 0.020 -28B plan-1 C11 0.020 -28B plan-1 C12 0.020 -28B plan-1 C14 0.020 -28B plan-1 H3 0.020 -28B plan-1 H4 0.020 -28B plan-1 H5 0.020 -28B plan-1 H6 0.020 -28B plan-2 C02 0.020 -28B plan-2 C03 0.020 -28B plan-2 C05 0.020 -28B plan-2 C06 0.020 -28B plan-2 C07 0.020 -28B plan-2 C15 0.020 -28B plan-2 H2 0.020 -28B plan-2 H7 0.020 -28B plan-2 H8 0.020 -28B plan-2 N16 0.020 -28B plan-2 O01 0.020 -28B plan-2 O04 0.020 +28B plan-1 C06 0.020 +28B plan-1 C07 0.020 +28B plan-1 C08 0.020 +28B plan-1 C09 0.020 +28B plan-1 C10 0.020 +28B plan-1 C11 0.020 +28B plan-1 C12 0.020 +28B plan-1 C14 0.020 +28B plan-1 H3 0.020 +28B plan-1 H4 0.020 +28B plan-1 H5 0.020 +28B plan-1 H6 0.020 +28B plan-2 C02 0.020 +28B plan-2 C03 0.020 +28B plan-2 C05 0.020 +28B plan-2 C06 0.020 +28B plan-2 C07 0.020 +28B plan-2 C15 0.020 +28B plan-2 H2 0.020 +28B plan-2 H7 0.020 +28B plan-2 H8 0.020 +28B plan-2 N16 0.020 +28B plan-2 O01 0.020 +28B plan-2 O04 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +28B ring-1 C07 YES +28B ring-1 C08 YES +28B ring-1 C09 YES +28B ring-1 C10 YES +28B ring-1 C11 YES +28B ring-1 C14 YES +28B ring-2 C02 YES +28B ring-2 C03 YES +28B ring-2 C05 YES +28B ring-2 C06 YES +28B ring-2 C15 YES +28B ring-2 N16 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -28B SMILES ACDLabs 12.01 O=C2C(O)=CC(c1cccc(C#N)c1)=CN2 -28B InChI InChI 1.03 InChI=1S/C12H8N2O2/c13-6-8-2-1-3-9(4-8)10-5-11(15)12(16)14-7-10/h1-5,7,15H,(H,14,16) -28B InChIKey InChI 1.03 IRHCHFJUGCVFNF-UHFFFAOYSA-N -28B SMILES_CANONICAL CACTVS 3.385 OC1=CC(=CNC1=O)c2cccc(c2)C#N -28B SMILES CACTVS 3.385 OC1=CC(=CNC1=O)c2cccc(c2)C#N -28B SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(cc(c1)C2=CNC(=O)C(=C2)O)C#N -28B SMILES "OpenEye OEToolkits" 1.7.6 c1cc(cc(c1)C2=CNC(=O)C(=C2)O)C#N +28B SMILES ACDLabs 12.01 "O=C2C(O)=CC(c1cccc(C#N)c1)=CN2" +28B InChI InChI 1.03 "InChI=1S/C12H8N2O2/c13-6-8-2-1-3-9(4-8)10-5-11(15)12(16)14-7-10/h1-5,7,15H,(H,14,16)" +28B InChIKey InChI 1.03 IRHCHFJUGCVFNF-UHFFFAOYSA-N +28B SMILES_CANONICAL CACTVS 3.385 "OC1=CC(=CNC1=O)c2cccc(c2)C#N" +28B SMILES CACTVS 3.385 "OC1=CC(=CNC1=O)c2cccc(c2)C#N" +28B SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)C2=CNC(=O)C(=C2)O)C#N" +28B SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)C2=CNC(=O)C(=C2)O)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -28B acedrg 243 "dictionary generator" -28B acedrg_database 11 "data source" -28B rdkit 2017.03.2 "Chemoinformatics tool" -28B refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +28B acedrg 326 "dictionary generator" +28B acedrg_database 12 "data source" +28B rdkit 2023.03.3 "Chemoinformatics tool" +28B servalcat 0.4.120 'optimization tool' diff --git a/2/29T.cif b/2/29T.cif index 9d1cc9dcf..166418beb 100644 --- a/2/29T.cif +++ b/2/29T.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,122 +7,174 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -29T 29T 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}indolizine-2-carbonitrile NON-POLYMER 45 29 . -# +29T 29T "8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}indolizine-2-carbonitrile" NON-POLYMER 45 29 . + data_comp_29T -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -29T C10 C CR15 0 495.503 -25.597 25.819 -29T C11 C CR15 0 496.065 -24.183 27.518 -29T C14 C CR5 0 496.004 -25.545 27.141 -29T C16 C CSP 0 496.377 -26.653 27.938 -29T C00 C CR16 0 493.657 -24.655 19.569 -29T C01 C CR16 0 494.740 -23.945 19.059 -29T C02 C CR16 0 495.712 -23.473 19.906 -29T C03 C CR16 0 495.620 -23.707 21.276 -29T C04 C CR6 0 494.546 -24.402 21.793 -29T C05 C CR6 0 493.554 -24.896 20.937 -29T O0A O O2 0 494.433 -24.652 23.167 -29T C0C C CR6 0 494.778 -23.772 24.198 -29T C0V C CR56 0 495.267 -24.304 25.406 -29T N0W N NR5 0 495.615 -23.439 26.456 -29T C0X C CR16 0 495.482 -22.072 26.327 -29T C0Y C CR16 0 495.010 -21.551 25.172 -29T C0Z C CR16 0 494.646 -22.387 24.096 -29T N19 N NSP 0 496.667 -27.529 28.623 -29T O0B O O2 0 492.527 -25.581 21.535 -29T C0D C CH2 0 491.953 -26.693 20.843 -29T C0E C CH2 0 491.157 -27.508 21.828 -29T N0H N NR6 0 491.994 -28.109 22.887 -29T C0K C CR6 0 492.774 -29.218 22.577 -29T N0M N NR6 0 493.524 -29.714 23.621 -29T C0N C CR6 0 493.574 -29.229 24.916 -29T C0O C CR16 0 492.740 -28.085 25.154 -29T C0P C CR16 0 491.997 -27.578 24.153 -29T O0Q O O 0 492.809 -29.729 21.466 -29T O0S O O 0 494.297 -29.782 25.746 -29T H1 H H 0 495.355 -26.374 25.306 -29T H2 H H 0 496.361 -23.841 28.346 -29T H3 H H 0 492.993 -24.975 18.984 -29T H4 H H 0 494.803 -23.789 18.131 -29T H5 H H 0 496.447 -22.992 19.562 -29T H6 H H 0 496.289 -23.379 21.851 -29T H7 H H 0 495.720 -21.509 27.040 -29T H8 H H 0 494.921 -20.618 25.090 -29T H9 H H 0 494.323 -22.006 23.303 -29T H10 H H 0 492.663 -27.253 20.440 -29T H11 H H 0 491.359 -26.372 20.119 -29T H12 H H 0 490.685 -28.222 21.345 -29T H13 H H 0 490.476 -26.931 22.240 -29T H14 H H 0 494.028 -30.424 23.435 -29T H15 H H 0 492.714 -27.693 26.003 -29T H16 H H 0 491.462 -26.834 24.328 +29T C10 C10 C CR15 0 495.217 -25.516 25.787 +29T C11 C11 C CR15 0 495.693 -24.226 27.570 +29T C14 C14 C CR5 0 495.577 -25.546 27.135 +29T C16 C16 C CSP 0 495.789 -26.707 27.927 +29T C00 C00 C CR16 0 493.978 -24.837 19.472 +29T C01 C01 C CR16 0 494.906 -23.952 18.945 +29T C02 C02 C CR16 0 495.697 -23.209 19.772 +29T C03 C03 C CR16 0 495.585 -23.336 21.148 +29T C04 C04 C CR6 0 494.628 -24.181 21.701 +29T C05 C05 C CR6 0 493.847 -24.986 20.851 +29T O0A O0A O O 0 494.522 -24.361 23.089 +29T C0C C0C C CR6 0 494.787 -23.542 24.182 +29T C0V C0V C CR56 0 495.111 -24.179 25.402 +29T N0W N0W N NH0 0 495.409 -23.394 26.520 +29T C0X C0X C CR16 0 495.393 -22.017 26.444 +29T C0Y C0Y C CR16 0 495.100 -21.393 25.274 +29T C0Z C0Z C CR16 0 494.799 -22.127 24.137 +29T N19 N19 N NSP 0 495.959 -27.638 28.565 +29T O0B O0B O O 0 492.980 -25.794 21.549 +29T C0D C0D C CH2 0 492.046 -26.665 20.885 +29T C0E C0E C CH2 0 491.221 -27.361 21.945 +29T N0H N0H N NH0 0 492.007 -28.096 22.959 +29T C0K C0K C CR6 0 492.550 -29.335 22.624 +29T N0M N0M N NH1 0 493.256 -29.948 23.631 +29T C0N C0N C CR6 0 493.464 -29.471 24.910 +29T C0O C0O C CR16 0 492.858 -28.197 25.168 +29T C0P C0P C CR16 0 492.175 -27.579 24.213 +29T O0Q O0Q O O 0 492.428 -29.850 21.522 +29T O0S O0S O O 0 494.121 -30.136 25.713 +29T H1 H1 H H 0 495.072 -26.271 25.233 +29T H2 H2 H H 0 495.926 -23.968 28.447 +29T H3 H3 H H 0 493.439 -25.342 18.887 +29T H4 H4 H H 0 494.990 -23.867 18.008 +29T H5 H5 H H 0 496.328 -22.609 19.409 +29T H6 H6 H H 0 496.132 -22.815 21.708 +29T H7 H7 H H 0 495.592 -21.509 27.228 +29T H8 H8 H H 0 495.105 -20.439 25.242 +29T H9 H9 H H 0 494.587 -21.682 23.336 +29T H10 H10 H H 0 492.536 -27.328 20.340 +29T H11 H11 H H 0 491.461 -26.138 20.289 +29T H12 H12 H H 0 490.614 -27.988 21.505 +29T H13 H13 H H 0 490.665 -26.692 22.393 +29T H14 H14 H H 0 493.606 -30.722 23.434 +29T H15 H15 H H 0 492.953 -27.797 26.012 +29T H16 H16 H H 0 491.794 -26.749 24.409 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +29T C10 C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H){1|H<1>,1|O<2>,2|C<3>} +29T C11 C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>} +29T C14 C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CN){2|C<3>} +29T C16 C(C[5a]C[5a]2)(N) +29T C00 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +29T C01 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +29T C02 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +29T C03 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +29T C04 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC[6]){1|C<3>,2|H<1>} +29T C05 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,2|H<1>} +29T O0A O(C[6]C[5a,6]C[6])(C[6a]C[6a]2) +29T C0C C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]H)(OC[6a]){2|H<1>,3|C<3>} +29T C0V C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]O){1|C<2>,1|C<3>,3|H<1>} +29T N0W N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]H){1|C<2>,1|C<3>,1|O<2>,2|H<1>} +29T C0X C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]H)(H){2|H<1>,3|C<3>} +29T C0Y C[6](C[6]N[5a,6]H)(C[6]C[6]H)(H){1|O<2>,2|C<3>} +29T C0Z C[6](C[6]C[5a,6]O)(C[6]C[6]H)(H){1|C<3>,1|H<1>,1|N<3>} +29T N19 N(CC[5a]) +29T O0B O(C[6a]C[6a]2)(CCHH) +29T C0D C(CN[6a]HH)(OC[6a])(H)2 +29T C0E C(N[6a]C[6a]2)(CHHO)(H)2 +29T N0H N[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CCHH){1|C<3>,2|H<1>} +29T C0K C[6a](N[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|O<1>} +29T N0M N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +29T C0N C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +29T C0O C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +29T C0P C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(H){1|N<3>,2|O<1>} +29T O0Q O(C[6a]N[6a]2) +29T O0S O(C[6a]C[6a]N[6a]) +29T H1 H(C[5a]C[5a,6]C[5a]) +29T H2 H(C[5a]N[5a,6]C[5a]) +29T H3 H(C[6a]C[6a]2) +29T H4 H(C[6a]C[6a]2) +29T H5 H(C[6a]C[6a]2) +29T H6 H(C[6a]C[6a]2) +29T H7 H(C[6]N[5a,6]C[6]) +29T H8 H(C[6]C[6]2) +29T H9 H(C[6]C[6]2) +29T H10 H(CCHO) +29T H11 H(CCHO) +29T H12 H(CN[6a]CH) +29T H13 H(CN[6a]CH) +29T H14 H(N[6a]C[6a]2) +29T H15 H(C[6a]C[6a]2) +29T H16 H(C[6a]C[6a]N[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -29T C00 C01 DOUBLE y 1.390 0.0100 1.390 0.0100 -29T C01 C02 SINGLE y 1.373 0.0107 1.373 0.0107 -29T C00 C05 SINGLE y 1.386 0.0100 1.386 0.0100 -29T C02 C03 DOUBLE y 1.390 0.0100 1.390 0.0100 -29T C0K O0Q DOUBLE n 1.222 0.0104 1.222 0.0104 -29T O0B C0D SINGLE n 1.427 0.0103 1.427 0.0103 -29T C0D C0E SINGLE n 1.504 0.0170 1.504 0.0170 -29T C05 O0B SINGLE n 1.367 0.0100 1.367 0.0100 -29T C04 C05 DOUBLE y 1.392 0.0100 1.392 0.0100 -29T C03 C04 SINGLE y 1.372 0.0100 1.372 0.0100 -29T C0K N0M SINGLE y 1.373 0.0104 1.373 0.0104 -29T N0H C0K SINGLE y 1.383 0.0100 1.383 0.0100 -29T C0E N0H SINGLE n 1.471 0.0138 1.471 0.0138 -29T C04 O0A SINGLE n 1.392 0.0127 1.392 0.0127 -29T N0M C0N SINGLE y 1.381 0.0100 1.381 0.0100 -29T N0H C0P SINGLE y 1.367 0.0110 1.367 0.0110 -29T O0A C0C SINGLE n 1.391 0.0127 1.391 0.0127 -29T C0N O0S DOUBLE n 1.231 0.0100 1.231 0.0100 -29T C0N C0O SINGLE y 1.434 0.0100 1.434 0.0100 -29T C0O C0P DOUBLE y 1.343 0.0119 1.343 0.0119 -29T C0C C0Z DOUBLE y 1.388 0.0123 1.388 0.0123 -29T C0Y C0Z SINGLE y 1.406 0.0100 1.406 0.0100 -29T C0C C0V SINGLE y 1.400 0.0159 1.400 0.0159 -29T C0X C0Y DOUBLE y 1.348 0.0100 1.348 0.0100 -29T C0V N0W SINGLE y 1.399 0.0121 1.399 0.0121 -29T C10 C0V DOUBLE y 1.377 0.0137 1.377 0.0137 -29T N0W C0X SINGLE y 1.376 0.0100 1.376 0.0100 -29T C11 N0W SINGLE y 1.372 0.0125 1.372 0.0125 -29T C10 C14 SINGLE y 1.417 0.0200 1.417 0.0200 -29T C11 C14 DOUBLE y 1.417 0.0200 1.417 0.0200 -29T C14 C16 SINGLE n 1.415 0.0100 1.415 0.0100 -29T C16 N19 TRIPLE n 1.149 0.0200 1.149 0.0200 -29T C10 H1 SINGLE n 1.082 0.0130 0.942 0.0152 -29T C11 H2 SINGLE n 1.082 0.0130 0.943 0.0185 -29T C00 H3 SINGLE n 1.082 0.0130 0.942 0.0174 -29T C01 H4 SINGLE n 1.082 0.0130 0.943 0.0183 -29T C02 H5 SINGLE n 1.082 0.0130 0.943 0.0183 -29T C03 H6 SINGLE n 1.082 0.0130 0.942 0.0174 -29T C0X H7 SINGLE n 1.082 0.0130 0.939 0.0138 -29T C0Y H8 SINGLE n 1.082 0.0130 0.941 0.0166 -29T C0Z H9 SINGLE n 1.082 0.0130 0.937 0.0149 -29T C0D H10 SINGLE n 1.089 0.0100 0.990 0.0100 -29T C0D H11 SINGLE n 1.089 0.0100 0.990 0.0100 -29T C0E H12 SINGLE n 1.089 0.0100 0.983 0.0100 -29T C0E H13 SINGLE n 1.089 0.0100 0.983 0.0100 -29T N0M H14 SINGLE n 1.016 0.0100 0.889 0.0200 -29T C0O H15 SINGLE n 1.082 0.0130 0.935 0.0100 -29T C0P H16 SINGLE n 1.082 0.0130 0.933 0.0100 +29T C00 C01 DOUBLE y 1.389 0.0128 1.389 0.0128 +29T C01 C02 SINGLE y 1.371 0.0139 1.371 0.0139 +29T C00 C05 SINGLE y 1.386 0.0102 1.386 0.0102 +29T C02 C03 DOUBLE y 1.389 0.0128 1.389 0.0128 +29T C0K O0Q DOUBLE n 1.221 0.0110 1.221 0.0110 +29T O0B C0D SINGLE n 1.431 0.0120 1.431 0.0120 +29T C0D C0E SINGLE n 1.508 0.0133 1.508 0.0133 +29T C05 O0B SINGLE n 1.366 0.0103 1.366 0.0103 +29T C04 C05 DOUBLE y 1.403 0.0100 1.403 0.0100 +29T C03 C04 SINGLE y 1.387 0.0100 1.387 0.0100 +29T C0K N0M SINGLE y 1.375 0.0100 1.375 0.0100 +29T N0H C0K SINGLE y 1.381 0.0163 1.381 0.0163 +29T C0E N0H SINGLE n 1.472 0.0100 1.472 0.0100 +29T C04 O0A SINGLE n 1.396 0.0100 1.396 0.0100 +29T N0M C0N SINGLE y 1.382 0.0100 1.382 0.0100 +29T N0H C0P SINGLE y 1.364 0.0100 1.364 0.0100 +29T O0A C0C SINGLE n 1.361 0.0200 1.361 0.0200 +29T C0N O0S DOUBLE n 1.233 0.0100 1.233 0.0100 +29T C0N C0O SINGLE y 1.435 0.0100 1.435 0.0100 +29T C0O C0P DOUBLE y 1.327 0.0100 1.327 0.0100 +29T C0C C0Z DOUBLE n 1.395 0.0196 1.395 0.0196 +29T C0Y C0Z SINGLE n 1.379 0.0148 1.379 0.0148 +29T C0C C0V SINGLE n 1.405 0.0200 1.405 0.0200 +29T C0X C0Y DOUBLE n 1.351 0.0123 1.351 0.0123 +29T C0V N0W SINGLE y 1.395 0.0178 1.395 0.0178 +29T C10 C0V DOUBLE y 1.398 0.0200 1.398 0.0200 +29T N0W C0X SINGLE n 1.375 0.0100 1.375 0.0100 +29T C11 N0W SINGLE y 1.370 0.0194 1.370 0.0194 +29T C10 C14 SINGLE y 1.394 0.0166 1.394 0.0166 +29T C11 C14 DOUBLE y 1.394 0.0166 1.394 0.0166 +29T C14 C16 SINGLE n 1.421 0.0100 1.421 0.0100 +29T C16 N19 TRIPLE n 1.142 0.0107 1.142 0.0107 +29T C10 H1 SINGLE n 1.085 0.0150 0.948 0.0100 +29T C11 H2 SINGLE n 1.085 0.0150 0.943 0.0164 +29T C00 H3 SINGLE n 1.085 0.0150 0.943 0.0190 +29T C01 H4 SINGLE n 1.085 0.0150 0.944 0.0200 +29T C02 H5 SINGLE n 1.085 0.0150 0.944 0.0200 +29T C03 H6 SINGLE n 1.085 0.0150 0.943 0.0190 +29T C0X H7 SINGLE n 1.085 0.0150 0.956 0.0200 +29T C0Y H8 SINGLE n 1.085 0.0150 0.954 0.0200 +29T C0Z H9 SINGLE n 1.085 0.0150 0.942 0.0178 +29T C0D H10 SINGLE n 1.092 0.0100 0.988 0.0100 +29T C0D H11 SINGLE n 1.092 0.0100 0.988 0.0100 +29T C0E H12 SINGLE n 1.092 0.0100 0.978 0.0135 +29T C0E H13 SINGLE n 1.092 0.0100 0.978 0.0135 +29T N0M H14 SINGLE n 1.013 0.0120 0.872 0.0200 +29T C0O H15 SINGLE n 1.085 0.0150 0.939 0.0100 +29T C0P H16 SINGLE n 1.085 0.0150 0.934 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -131,84 +182,85 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -29T C0V C10 C14 107.737 1.50 -29T C0V C10 H1 125.765 1.50 -29T C14 C10 H1 126.498 1.50 -29T N0W C11 C14 107.575 1.50 -29T N0W C11 H2 125.868 1.50 -29T C14 C11 H2 126.557 1.50 -29T C10 C14 C11 107.811 2.27 -29T C10 C14 C16 126.095 2.24 -29T C11 C14 C16 126.095 2.24 -29T C14 C16 N19 178.257 1.50 -29T C01 C00 C05 120.251 1.50 -29T C01 C00 H3 120.019 1.50 -29T C05 C00 H3 119.730 1.50 -29T C00 C01 C02 120.648 1.50 -29T C00 C01 H4 119.492 1.50 -29T C02 C01 H4 119.861 1.50 -29T C01 C02 C03 120.648 1.50 -29T C01 C02 H5 119.861 1.50 -29T C03 C02 H5 119.492 1.50 -29T C02 C03 C04 119.955 1.50 -29T C02 C03 H6 120.092 1.50 -29T C04 C03 H6 119.953 1.50 -29T C05 C04 C03 119.680 1.50 -29T C05 C04 O0A 119.669 2.23 -29T C03 C04 O0A 120.651 3.00 -29T C00 C05 O0B 124.866 1.50 -29T C00 C05 C04 118.818 1.50 -29T O0B C05 C04 116.316 2.33 -29T C04 O0A C0C 118.460 2.55 -29T O0A C0C C0Z 120.564 2.78 -29T O0A C0C C0V 120.225 1.75 -29T C0Z C0C C0V 119.211 1.50 -29T C0C C0V N0W 119.594 1.51 -29T C0C C0V C10 132.549 3.00 -29T N0W C0V C10 107.857 1.50 -29T C0V N0W C0X 120.795 1.50 -29T C0V N0W C11 109.020 1.50 -29T C0X N0W C11 130.186 1.70 -29T C0Y C0X N0W 119.262 1.50 -29T C0Y C0X H7 120.653 1.50 -29T N0W C0X H7 120.085 1.50 -29T C0Z C0Y C0X 120.650 1.50 -29T C0Z C0Y H8 119.896 1.50 -29T C0X C0Y H8 119.454 1.50 -29T C0C C0Z C0Y 120.489 1.50 -29T C0C C0Z H9 119.667 1.50 -29T C0Y C0Z H9 119.844 1.50 -29T C0D O0B C05 117.255 1.53 -29T O0B C0D C0E 107.560 1.73 -29T O0B C0D H10 109.991 1.50 -29T O0B C0D H11 109.991 1.50 -29T C0E C0D H10 109.619 1.50 -29T C0E C0D H11 109.619 1.50 -29T H10 C0D H11 108.319 1.50 -29T C0D C0E N0H 112.567 1.89 -29T C0D C0E H12 109.062 1.50 -29T C0D C0E H13 109.062 1.50 -29T N0H C0E H12 108.980 1.50 -29T N0H C0E H13 108.980 1.50 -29T H12 C0E H13 107.833 1.50 -29T C0K N0H C0E 118.165 1.50 -29T C0K N0H C0P 121.057 1.50 -29T C0E N0H C0P 120.778 1.50 -29T O0Q C0K N0M 122.187 1.50 -29T O0Q C0K N0H 122.932 1.50 -29T N0M C0K N0H 114.881 1.50 -29T C0K N0M C0N 126.946 1.50 -29T C0K N0M H14 115.970 1.50 -29T C0N N0M H14 117.080 1.73 -29T N0M C0N O0S 119.489 1.50 -29T N0M C0N C0O 114.483 1.50 -29T O0S C0N C0O 126.028 1.50 -29T C0N C0O C0P 119.971 1.50 -29T C0N C0O H15 119.958 1.50 -29T C0P C0O H15 120.072 1.50 -29T N0H C0P C0O 122.666 1.50 -29T N0H C0P H16 118.649 1.50 -29T C0O C0P H16 118.685 1.50 +29T C0V C10 C14 107.925 1.50 +29T C0V C10 H1 126.220 1.50 +29T C14 C10 H1 125.855 1.50 +29T N0W C11 C14 108.399 2.19 +29T N0W C11 H2 126.784 1.50 +29T C14 C11 H2 124.817 1.50 +29T C10 C14 C11 107.457 1.50 +29T C10 C14 C16 126.271 3.00 +29T C11 C14 C16 126.271 3.00 +29T C14 C16 N19 180.000 3.00 +29T C01 C00 C05 120.105 1.50 +29T C01 C00 H3 120.114 1.50 +29T C05 C00 H3 119.782 1.50 +29T C00 C01 C02 120.508 1.50 +29T C00 C01 H4 119.551 1.50 +29T C02 C01 H4 119.941 1.50 +29T C01 C02 C03 120.508 1.50 +29T C01 C02 H5 119.941 1.50 +29T C03 C02 H5 119.551 1.50 +29T C02 C03 C04 119.753 1.50 +29T C02 C03 H6 120.219 1.50 +29T C04 C03 H6 120.028 1.50 +29T C05 C04 C03 119.563 1.50 +29T C05 C04 O0A 121.174 3.00 +29T C03 C04 O0A 119.263 3.00 +29T C00 C05 O0B 124.350 2.84 +29T C00 C05 C04 119.563 1.50 +29T O0B C05 C04 116.087 3.00 +29T C04 O0A C0C 119.899 3.00 +29T O0A C0C C0Z 120.165 3.00 +29T O0A C0C C0V 120.231 3.00 +29T C0Z C0C C0V 119.604 1.50 +29T C0C C0V N0W 120.181 1.50 +29T C0C C0V C10 131.921 2.96 +29T N0W C0V C10 107.897 1.50 +29T C0V N0W C0X 121.072 1.50 +29T C0V N0W C11 108.321 1.50 +29T C0X N0W C11 130.607 1.99 +29T C0Y C0X N0W 119.272 1.50 +29T C0Y C0X H7 121.158 3.00 +29T N0W C0X H7 119.570 3.00 +29T C0Z C0Y C0X 120.098 1.50 +29T C0Z C0Y H8 120.442 1.50 +29T C0X C0Y H8 119.459 1.50 +29T C0C C0Z C0Y 119.772 2.76 +29T C0C C0Z H9 119.975 2.02 +29T C0Y C0Z H9 120.253 1.50 +29T C0D O0B C05 117.353 2.02 +29T O0B C0D C0E 106.136 1.50 +29T O0B C0D H10 109.849 1.50 +29T O0B C0D H11 109.849 1.50 +29T C0E C0D H10 110.465 1.50 +29T C0E C0D H11 110.465 1.50 +29T H10 C0D H11 108.657 1.50 +29T C0D C0E N0H 112.456 2.03 +29T C0D C0E H12 109.172 1.50 +29T C0D C0E H13 109.172 1.50 +29T N0H C0E H12 108.972 1.50 +29T N0H C0E H13 108.972 1.50 +29T H12 C0E H13 107.892 1.50 +29T C0K N0H C0E 118.246 1.50 +29T C0K N0H C0P 121.008 1.50 +29T C0E N0H C0P 120.745 1.50 +29T O0Q C0K N0M 122.243 1.50 +29T O0Q C0K N0H 122.959 1.50 +29T N0M C0K N0H 114.799 1.50 +29T C0K N0M C0N 126.957 1.50 +29T C0K N0M H14 115.864 2.73 +29T C0N N0M H14 117.183 3.00 +29T N0M C0N O0S 119.668 1.50 +29T N0M C0N C0O 114.496 1.50 +29T O0S C0N C0O 125.836 1.50 +29T C0N C0O C0P 119.994 1.50 +29T C0N C0O H15 119.928 1.50 +29T C0P C0O H15 120.078 1.50 +29T N0H C0P C0O 122.741 1.50 +29T N0H C0P H16 118.629 1.50 +29T C0O C0P H16 118.630 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -219,99 +271,140 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -29T const_63 C0C C0V C10 C14 180.000 10.0 2 -29T const_86 C0V C10 C14 C16 180.000 10.0 2 -29T sp2_sp2_5 C0Z C0C O0A C04 180.000 5.0 2 -29T const_83 O0A C0C C0V N0W 180.000 10.0 2 -29T const_23 O0A C0C C0Z C0Y 180.000 10.0 2 -29T const_37 C0C C0V N0W C0X 0.000 10.0 2 -29T const_33 C0Y C0X N0W C0V 0.000 10.0 2 -29T const_29 N0W C0X C0Y C0Z 0.000 10.0 2 -29T const_25 C0X C0Y C0Z C0C 0.000 10.0 2 -29T sp3_sp3_1 C0E C0D O0B C05 180.000 10.0 3 -29T sp3_sp3_4 O0B C0D C0E N0H 180.000 10.0 3 -29T const_65 C14 C11 N0W C0V 0.000 10.0 2 -29T const_70 N0W C11 C14 C16 180.000 10.0 2 -29T sp2_sp3_2 C0K N0H C0E C0D -90.000 10.0 6 -29T const_44 O0Q C0K N0H C0E 0.000 10.0 2 -29T const_78 C0O C0P N0H C0E 180.000 10.0 2 -29T const_47 O0Q C0K N0M C0N 180.000 10.0 2 -29T const_51 O0S C0N N0M C0K 180.000 10.0 2 -29T const_55 O0S C0N C0O C0P 180.000 10.0 2 -29T const_57 C0N C0O C0P N0H 0.000 10.0 2 -29T other_tor_1 N19 C16 C14 C10 90.000 10.0 1 -29T const_sp2_sp2_1 C05 C00 C01 C02 0.000 5.0 2 -29T const_74 C01 C00 C05 O0B 180.000 10.0 2 -29T const_sp2_sp2_5 C00 C01 C02 C03 0.000 5.0 2 -29T const_sp2_sp2_9 C01 C02 C03 C04 0.000 5.0 2 -29T const_14 C02 C03 C04 O0A 180.000 10.0 2 -29T sp2_sp2_3 C05 C04 O0A C0C 180.000 5.0 2 -29T const_20 O0A C04 C05 O0B 0.000 10.0 2 -29T sp2_sp2_1 C00 C05 O0B C0D 180.000 5.0 2 +29T const_0 C0C C0V C10 C14 180.000 0.0 1 +29T const_1 C0V C10 C14 C16 180.000 0.0 1 +29T sp2_sp2_1 C0Z C0C O0A C04 180.000 5.0 2 +29T sp2_sp2_2 O0A C0C C0V N0W 180.000 5.0 1 +29T sp2_sp2_3 O0A C0C C0Z C0Y 180.000 5.0 1 +29T const_2 C0C C0V N0W C0X 0.000 0.0 1 +29T sp2_sp2_4 C0Y C0X N0W C0V 0.000 5.0 1 +29T sp2_sp2_5 N0W C0X C0Y C0Z 0.000 5.0 1 +29T sp2_sp2_6 C0X C0Y C0Z C0C 0.000 5.0 1 +29T sp2_sp3_1 C0E C0D O0B C05 180.000 20.0 3 +29T sp3_sp3_1 O0B C0D C0E N0H 180.000 10.0 3 +29T const_3 C14 C11 N0W C0V 0.000 0.0 1 +29T const_4 N0W C11 C14 C16 180.000 0.0 1 +29T sp2_sp3_2 C0K N0H C0E C0D -90.000 20.0 6 +29T const_5 O0Q C0K N0H C0E 0.000 0.0 1 +29T const_6 C0O C0P N0H C0E 180.000 0.0 1 +29T const_7 O0Q C0K N0M C0N 180.000 0.0 1 +29T const_8 O0S C0N N0M C0K 180.000 0.0 1 +29T const_9 O0S C0N C0O C0P 180.000 0.0 1 +29T const_10 C0N C0O C0P N0H 0.000 0.0 1 +29T const_11 C05 C00 C01 C02 0.000 0.0 1 +29T const_12 C01 C00 C05 O0B 180.000 0.0 1 +29T const_13 C00 C01 C02 C03 0.000 0.0 1 +29T const_14 C01 C02 C03 C04 0.000 0.0 1 +29T const_15 C02 C03 C04 O0A 180.000 0.0 1 +29T sp2_sp2_7 C05 C04 O0A C0C 180.000 5.0 2 +29T const_16 O0A C04 C05 O0B 0.000 0.0 1 +29T sp2_sp2_8 C00 C05 O0B C0D 180.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -29T plan-1 C0C 0.020 -29T plan-1 C0V 0.020 -29T plan-1 C0X 0.020 -29T plan-1 C0Y 0.020 -29T plan-1 C0Z 0.020 -29T plan-1 C10 0.020 -29T plan-1 C11 0.020 -29T plan-1 C14 0.020 -29T plan-1 C16 0.020 -29T plan-1 H1 0.020 -29T plan-1 H2 0.020 -29T plan-1 H7 0.020 -29T plan-1 H8 0.020 -29T plan-1 H9 0.020 -29T plan-1 N0W 0.020 -29T plan-1 O0A 0.020 -29T plan-2 C0E 0.020 -29T plan-2 C0K 0.020 -29T plan-2 C0N 0.020 -29T plan-2 C0O 0.020 -29T plan-2 C0P 0.020 -29T plan-2 H14 0.020 -29T plan-2 H15 0.020 -29T plan-2 H16 0.020 -29T plan-2 N0H 0.020 -29T plan-2 N0M 0.020 -29T plan-2 O0Q 0.020 -29T plan-2 O0S 0.020 -29T plan-3 C00 0.020 -29T plan-3 C01 0.020 -29T plan-3 C02 0.020 -29T plan-3 C03 0.020 -29T plan-3 C04 0.020 -29T plan-3 C05 0.020 -29T plan-3 H3 0.020 -29T plan-3 H4 0.020 -29T plan-3 H5 0.020 -29T plan-3 H6 0.020 -29T plan-3 O0A 0.020 -29T plan-3 O0B 0.020 +29T plan-1 C0C 0.020 +29T plan-1 C0V 0.020 +29T plan-1 C0X 0.020 +29T plan-1 C10 0.020 +29T plan-1 C11 0.020 +29T plan-1 C14 0.020 +29T plan-1 C16 0.020 +29T plan-1 H1 0.020 +29T plan-1 H2 0.020 +29T plan-1 N0W 0.020 +29T plan-2 C0E 0.020 +29T plan-2 C0K 0.020 +29T plan-2 C0N 0.020 +29T plan-2 C0O 0.020 +29T plan-2 C0P 0.020 +29T plan-2 H14 0.020 +29T plan-2 H15 0.020 +29T plan-2 H16 0.020 +29T plan-2 N0H 0.020 +29T plan-2 N0M 0.020 +29T plan-2 O0Q 0.020 +29T plan-2 O0S 0.020 +29T plan-3 C00 0.020 +29T plan-3 C01 0.020 +29T plan-3 C02 0.020 +29T plan-3 C03 0.020 +29T plan-3 C04 0.020 +29T plan-3 C05 0.020 +29T plan-3 H3 0.020 +29T plan-3 H4 0.020 +29T plan-3 H5 0.020 +29T plan-3 H6 0.020 +29T plan-3 O0A 0.020 +29T plan-3 O0B 0.020 +29T plan-4 C0C 0.020 +29T plan-4 C0V 0.020 +29T plan-4 C0Z 0.020 +29T plan-4 O0A 0.020 +29T plan-5 C0X 0.020 +29T plan-5 C0Y 0.020 +29T plan-5 H7 0.020 +29T plan-5 N0W 0.020 +29T plan-6 C0X 0.020 +29T plan-6 C0Y 0.020 +29T plan-6 C0Z 0.020 +29T plan-6 H8 0.020 +29T plan-7 C0C 0.020 +29T plan-7 C0Y 0.020 +29T plan-7 C0Z 0.020 +29T plan-7 H9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +29T ring-1 C10 YES +29T ring-1 C11 YES +29T ring-1 C14 YES +29T ring-1 C0V YES +29T ring-1 N0W YES +29T ring-2 C0C NO +29T ring-2 C0V NO +29T ring-2 N0W NO +29T ring-2 C0X NO +29T ring-2 C0Y NO +29T ring-2 C0Z NO +29T ring-3 N0H YES +29T ring-3 C0K YES +29T ring-3 N0M YES +29T ring-3 C0N YES +29T ring-3 C0O YES +29T ring-3 C0P YES +29T ring-4 C00 YES +29T ring-4 C01 YES +29T ring-4 C02 YES +29T ring-4 C03 YES +29T ring-4 C04 YES +29T ring-4 C05 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -29T SMILES ACDLabs 12.01 N#Cc4cc3n(cccc3Oc2ccccc2OCCN1C=CC(=O)NC1=O)c4 -29T InChI InChI 1.03 InChI=1S/C21H16N4O4/c22-13-15-12-16-17(6-3-8-25(16)14-15)29-19-5-2-1-4-18(19)28-11-10-24-9-7-20(26)23-21(24)27/h1-9,12,14H,10-11H2,(H,23,26,27) -29T InChIKey InChI 1.03 UUVBMMWJHPNLHN-UHFFFAOYSA-N -29T SMILES_CANONICAL CACTVS 3.385 O=C1NC(=O)N(CCOc2ccccc2Oc3cccn4cc(cc34)C#N)C=C1 -29T SMILES CACTVS 3.385 O=C1NC(=O)N(CCOc2ccccc2Oc3cccn4cc(cc34)C#N)C=C1 -29T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3cccn4c3cc(c4)C#N -29T SMILES "OpenEye OEToolkits" 1.7.6 c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3cccn4c3cc(c4)C#N +29T SMILES ACDLabs 12.01 "N#Cc4cc3n(cccc3Oc2ccccc2OCCN1C=CC(=O)NC1=O)c4" +29T InChI InChI 1.03 "InChI=1S/C21H16N4O4/c22-13-15-12-16-17(6-3-8-25(16)14-15)29-19-5-2-1-4-18(19)28-11-10-24-9-7-20(26)23-21(24)27/h1-9,12,14H,10-11H2,(H,23,26,27)" +29T InChIKey InChI 1.03 UUVBMMWJHPNLHN-UHFFFAOYSA-N +29T SMILES_CANONICAL CACTVS 3.385 "O=C1NC(=O)N(CCOc2ccccc2Oc3cccn4cc(cc34)C#N)C=C1" +29T SMILES CACTVS 3.385 "O=C1NC(=O)N(CCOc2ccccc2Oc3cccn4cc(cc34)C#N)C=C1" +29T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3cccn4c3cc(c4)C#N" +29T SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3cccn4c3cc(c4)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -29T acedrg 243 "dictionary generator" -29T acedrg_database 11 "data source" -29T rdkit 2017.03.2 "Chemoinformatics tool" -29T refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +29T acedrg 326 "dictionary generator" +29T acedrg_database 12 "data source" +29T rdkit 2023.03.3 "Chemoinformatics tool" +29T servalcat 0.4.120 'optimization tool' diff --git a/2/2C5.cif b/2/2C5.cif index 6644cf467..6cb252cef 100644 --- a/2/2C5.cif +++ b/2/2C5.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,132 +7,189 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2C5 2C5 "2-CHLORO-5-(3-CHLORO-PHENYL)-6-[(4-CYANO-PHENYL)-(3-METHYL-3H-IMIDAZOL-4-YL)- METHOXYMETHYL]-NICOTINONITRILE" NON-POLYMER 50 33 . -# +2C5 2C5 "2-CHLORO-5-(3-CHLORO-PHENYL)-6-[(4-CYANO-PHENYL)-(3-METHYL-3H-IMIDAZOL-4-YL)- METHOXYMETHYL]-NICOTINONITRILE" NON-POLYMER 50 33 . + data_comp_2C5 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2C5 O2 O O2 0 50.909 49.118 -1.267 -2C5 C38 C CH1 0 51.064 47.800 -0.710 -2C5 C40 C CR6 0 52.259 47.831 0.225 -2C5 C43 C CR16 0 52.125 47.517 1.571 -2C5 C44 C CR16 0 53.205 47.545 2.419 -2C5 C45 C CR6 0 54.459 47.892 1.933 -2C5 C46 C CR16 0 54.615 48.208 0.590 -2C5 C47 C CR16 0 53.515 48.178 -0.252 -2C5 C52 C CR16 0 54.586 51.550 1.040 -2C5 C53 C CR6 0 54.564 51.553 -0.344 -2C5 CL1 CL CL 0 56.037 51.247 -1.222 -2C5 C65 C CSP 0 55.595 47.923 2.818 -2C5 C7 C CR16 0 53.397 51.794 -1.044 -2C5 N1 N NSP 0 56.509 47.972 3.516 -2C5 C2 C CR16 0 53.410 51.793 1.726 -2C5 C3 C CR6 0 52.201 52.038 -0.357 -2C5 C4 C CR16 0 52.230 52.038 1.039 -2C5 C1 C CH2 0 49.995 49.971 -0.565 -2C5 N3 N NRD5 0 51.745 44.993 -3.092 -2C5 C10 C CR15 0 52.046 45.709 -1.949 -2C5 C12 C CR5 0 51.174 46.746 -1.780 -2C5 N4 N NT 0 50.276 46.655 -2.880 -2C5 C5 C CR15 0 50.691 45.583 -3.613 -2C5 C15 C CH3 0 49.139 47.523 -3.180 -2C5 N2 N NRD6 0 48.765 51.599 -1.873 -2C5 C11 C CR6 0 49.901 51.338 -1.197 -2C5 C13 C CR6 0 50.939 52.307 -1.098 -2C5 C14 C CR16 0 50.752 53.540 -1.720 -2C5 C17 C CR6 0 49.574 53.799 -2.415 -2C5 C6 C CR6 0 48.591 52.788 -2.469 -2C5 C9 C CSP 0 49.339 55.060 -3.072 -2C5 N5 N NSP 0 49.143 56.047 -3.627 -2C5 CL2 CL CL 0 47.094 53.032 -3.316 -2C5 HC38 H H 0 50.255 47.581 -0.173 -2C5 HC43 H H 0 51.278 47.281 1.910 -2C5 HC44 H H 0 53.091 47.329 3.328 -2C5 HC46 H H 0 55.460 48.446 0.250 -2C5 HC47 H H 0 53.621 48.392 -1.164 -2C5 HC52 H H 0 55.387 51.383 1.506 -2C5 HC7 H H 0 53.403 51.793 -1.989 -2C5 HC2 H H 0 53.412 51.793 2.663 -2C5 HC4 H H 0 51.434 52.202 1.520 -2C5 HC11 H H 0 50.273 50.054 0.371 -2C5 HC12 H H 0 49.106 49.555 -0.548 -2C5 HC10 H H 0 52.765 45.504 -1.376 -2C5 HC5 H H 0 50.264 45.305 -4.404 -2C5 H151 H H 0 48.618 47.134 -3.899 -2C5 H152 H H 0 49.463 48.395 -3.451 -2C5 H153 H H 0 48.585 47.613 -2.391 -2C5 HC14 H H 0 51.425 54.198 -1.668 +2C5 O2 O2 O O2 0 0.352 -0.920 -0.553 +2C5 C38 C38 C CH1 0 1.604 -0.885 0.158 +2C5 C40 C40 C CR6 0 2.459 0.226 -0.441 +2C5 C43 C43 C CR16 0 2.970 1.243 0.357 +2C5 C44 C44 C CR16 0 3.740 2.247 -0.176 +2C5 C45 C45 C CR6 0 4.019 2.256 -1.533 +2C5 C46 C46 C CR16 0 3.521 1.253 -2.348 +2C5 C47 C47 C CR16 0 2.748 0.247 -1.800 +2C5 C52 C52 C CR16 0 -4.230 1.745 3.496 +2C5 C53 C53 C CR6 0 -3.164 2.271 2.801 +2C5 CL1 CL1 CL CL 0 -2.215 3.536 3.531 +2C5 C65 C65 C CSP 0 4.826 3.308 -2.095 +2C5 C7 C7 C CR16 0 -2.815 1.810 1.536 +2C5 N1 N1 N NSP 0 5.466 4.143 -2.541 +2C5 C2 C2 C CR16 0 -4.972 0.747 2.906 +2C5 C3 C3 C CR6 0 -3.592 0.829 0.905 +2C5 C4 C4 C CR16 0 -4.646 0.278 1.642 +2C5 C1 C1 C CH2 0 -0.717 -0.105 -0.042 +2C5 N3 N3 N N20 0 2.951 -4.312 -0.400 +2C5 C10 C10 C CR15 0 2.155 -3.243 -0.750 +2C5 C12 C12 C CR5 0 2.290 -2.222 0.171 +2C5 N4 N4 N NH0 0 3.204 -2.697 1.101 +2C5 C5 C5 C CR15 0 3.556 -3.943 0.707 +2C5 C15 C15 C CH3 0 3.705 -2.012 2.286 +2C5 N2 N2 N N20 0 -1.744 -0.518 -2.159 +2C5 C11 C11 C CR6 0 -1.954 -0.066 -0.906 +2C5 C13 C13 C CR6 0 -3.240 0.275 -0.446 +2C5 C14 C14 C CR16 0 -4.274 0.263 -1.390 +2C5 C17 C17 C CR6 0 -4.055 -0.184 -2.688 +2C5 C6 C6 C CR6 0 -2.766 -0.563 -3.025 +2C5 C9 C9 C CSP 0 -5.134 -0.238 -3.629 +2C5 N5 N5 N NSP 0 -5.995 -0.282 -4.378 +2C5 CL2 CL2 CL CL 0 -2.399 -1.128 -4.621 +2C5 HC38 HC38 H H 0 1.414 -0.657 1.111 +2C5 HC43 HC43 H H 0 2.785 1.245 1.283 +2C5 HC44 HC44 H H 0 4.076 2.927 0.384 +2C5 HC46 HC46 H H 0 3.707 1.253 -3.273 +2C5 HC47 HC47 H H 0 2.409 -0.434 -2.358 +2C5 HC52 HC52 H H 0 -4.446 2.061 4.355 +2C5 HC7 HC7 H H 0 -2.089 2.208 1.076 +2C5 HC2 HC2 H H 0 -5.701 0.377 3.366 +2C5 HC4 HC4 H H 0 -5.173 -0.405 1.256 +2C5 HC11 HC11 H H 0 -0.392 0.818 0.087 +2C5 HC12 HC12 H H 0 -0.966 -0.428 0.856 +2C5 HC10 HC10 H H 0 1.605 -3.218 -1.498 +2C5 HC5 HC5 H H 0 4.176 -4.485 1.186 +2C5 H151 H151 H H 0 4.228 -2.630 2.825 +2C5 H152 H152 H H 0 2.956 -1.688 2.815 +2C5 H153 H153 H H 0 4.262 -1.262 2.017 +2C5 HC14 HC14 H H 0 -5.146 0.529 -1.125 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2C5 O2 O(CC[5a]C[6a]H)(CC[6a]HH) +2C5 C38 C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(OC)(H) +2C5 C40 C[6a](C[6a]C[6a]H)2(CC[5a]HO){1|C<3>,2|H<1>} +2C5 C43 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +2C5 C44 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +2C5 C45 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +2C5 C46 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +2C5 C47 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +2C5 C52 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +2C5 C53 C[6a](C[6a]C[6a]H)2(Cl){1|H<1>,2|C<3>} +2C5 CL1 Cl(C[6a]C[6a]2) +2C5 C65 C(C[6a]C[6a]2)(N) +2C5 C7 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]2)(H){2|H<1>,3|C<3>} +2C5 N1 N(CC[6a]) +2C5 C2 C[6a](C[6a]C[6a]H)2(H){1|Cl<1>,2|C<3>} +2C5 C3 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|Cl<1>,1|C<4>,1|N<2>,2|C<3>,2|H<1>} +2C5 C4 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +2C5 C1 C(C[6a]C[6a]N[6a])(OC)(H)2 +2C5 N3 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|C<4>} +2C5 C10 C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +2C5 C12 C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CC[6a]HO){1|H<1>} +2C5 N4 N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){1|H<1>} +2C5 C5 C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +2C5 C15 C(N[5a]C[5a]2)(H)3 +2C5 N2 N[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C){1|C<2>,2|C<3>} +2C5 C11 C[6a](C[6a]C[6a]2)(N[6a]C[6a])(CHHO){1|Cl<1>,1|H<1>,3|C<3>} +2C5 C13 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]C){1|C<2>,2|H<1>,3|C<3>} +2C5 C14 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){1|Cl<1>,1|C<4>,1|N<2>,2|C<3>} +2C5 C17 C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]H)(CN){2|C<3>} +2C5 C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(Cl){1|C<3>,1|C<4>,1|H<1>} +2C5 C9 C(C[6a]C[6a]2)(N) +2C5 N5 N(CC[6a]) +2C5 CL2 Cl(C[6a]C[6a]N[6a]) +2C5 HC38 H(CC[5a]C[6a]O) +2C5 HC43 H(C[6a]C[6a]2) +2C5 HC44 H(C[6a]C[6a]2) +2C5 HC46 H(C[6a]C[6a]2) +2C5 HC47 H(C[6a]C[6a]2) +2C5 HC52 H(C[6a]C[6a]2) +2C5 HC7 H(C[6a]C[6a]2) +2C5 HC2 H(C[6a]C[6a]2) +2C5 HC4 H(C[6a]C[6a]2) +2C5 HC11 H(CC[6a]HO) +2C5 HC12 H(CC[6a]HO) +2C5 HC10 H(C[5a]C[5a]N[5a]) +2C5 HC5 H(C[5a]N[5a]2) +2C5 H151 H(CN[5a]HH) +2C5 H152 H(CN[5a]HH) +2C5 H153 H(CN[5a]HH) +2C5 HC14 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2C5 O2 C38 SINGLE n 1.436 0.0100 1.436 0.0100 -2C5 O2 C1 SINGLE n 1.432 0.0100 1.432 0.0100 -2C5 C38 C40 SINGLE n 1.516 0.0100 1.516 0.0100 -2C5 C38 C12 SINGLE n 1.502 0.0100 1.502 0.0100 -2C5 C40 C43 DOUBLE y 1.383 0.0100 1.383 0.0100 -2C5 C40 C47 SINGLE y 1.383 0.0100 1.383 0.0100 -2C5 C43 C44 SINGLE y 1.369 0.0100 1.369 0.0100 -2C5 C44 C45 DOUBLE y 1.386 0.0100 1.386 0.0100 -2C5 C45 C46 SINGLE y 1.386 0.0100 1.386 0.0100 -2C5 C45 C65 SINGLE n 1.441 0.0112 1.441 0.0112 -2C5 C46 C47 DOUBLE y 1.383 0.0100 1.383 0.0100 -2C5 C52 C53 DOUBLE y 1.378 0.0136 1.378 0.0136 -2C5 C52 C2 SINGLE y 1.378 0.0114 1.378 0.0114 -2C5 C53 CL1 SINGLE n 1.742 0.0100 1.742 0.0100 -2C5 C53 C7 SINGLE y 1.379 0.0100 1.379 0.0100 -2C5 C65 N1 TRIPLE n 1.149 0.0200 1.149 0.0200 -2C5 C7 C3 DOUBLE y 1.395 0.0132 1.395 0.0132 -2C5 C2 C4 DOUBLE y 1.384 0.0100 1.384 0.0100 -2C5 C3 C4 SINGLE y 1.392 0.0100 1.392 0.0100 -2C5 C3 C13 SINGLE n 1.487 0.0100 1.487 0.0100 -2C5 C1 C11 SINGLE n 1.507 0.0100 1.507 0.0100 -2C5 N3 C10 SINGLE y 1.379 0.0100 1.379 0.0100 -2C5 N3 C5 DOUBLE y 1.314 0.0110 1.314 0.0110 -2C5 C10 C12 DOUBLE y 1.363 0.0119 1.363 0.0119 -2C5 C12 N4 SINGLE y 1.425 0.0100 1.425 0.0100 -2C5 N4 C5 SINGLE y 1.368 0.0147 1.368 0.0147 -2C5 N4 C15 SINGLE n 1.461 0.0100 1.461 0.0100 -2C5 N2 C11 DOUBLE y 1.342 0.0100 1.342 0.0100 -2C5 N2 C6 SINGLE y 1.334 0.0126 1.334 0.0126 -2C5 C11 C13 SINGLE y 1.405 0.0169 1.405 0.0169 -2C5 C13 C14 DOUBLE y 1.391 0.0108 1.391 0.0108 -2C5 C14 C17 SINGLE y 1.390 0.0116 1.390 0.0116 -2C5 C17 C6 DOUBLE y 1.400 0.0159 1.400 0.0159 -2C5 C17 C9 SINGLE n 1.440 0.0102 1.440 0.0102 -2C5 C6 CL2 SINGLE n 1.736 0.0129 1.736 0.0129 -2C5 C9 N5 TRIPLE n 1.149 0.0200 1.149 0.0200 -2C5 C38 HC38 SINGLE n 1.089 0.0100 0.994 0.0200 -2C5 C43 HC43 SINGLE n 1.082 0.0130 0.943 0.0173 -2C5 C44 HC44 SINGLE n 1.082 0.0130 0.941 0.0168 -2C5 C46 HC46 SINGLE n 1.082 0.0130 0.941 0.0168 -2C5 C47 HC47 SINGLE n 1.082 0.0130 0.943 0.0173 -2C5 C52 HC52 SINGLE n 1.082 0.0130 0.941 0.0166 -2C5 C7 HC7 SINGLE n 1.082 0.0130 0.945 0.0103 -2C5 C2 HC2 SINGLE n 1.082 0.0130 0.937 0.0120 -2C5 C4 HC4 SINGLE n 1.082 0.0130 0.945 0.0170 -2C5 C1 HC11 SINGLE n 1.089 0.0100 0.980 0.0180 -2C5 C1 HC12 SINGLE n 1.089 0.0100 0.980 0.0180 -2C5 C10 HC10 SINGLE n 1.082 0.0130 0.942 0.0176 -2C5 C5 HC5 SINGLE n 1.082 0.0130 0.941 0.0173 -2C5 C15 H151 SINGLE n 1.089 0.0100 0.969 0.0162 -2C5 C15 H152 SINGLE n 1.089 0.0100 0.969 0.0162 -2C5 C15 H153 SINGLE n 1.089 0.0100 0.969 0.0162 -2C5 C14 HC14 SINGLE n 1.082 0.0130 0.942 0.0131 +2C5 O2 C38 SINGLE n 1.427 0.0131 1.427 0.0131 +2C5 O2 C1 SINGLE n 1.431 0.0100 1.431 0.0100 +2C5 C38 C40 SINGLE n 1.519 0.0100 1.519 0.0100 +2C5 C38 C12 SINGLE n 1.500 0.0100 1.500 0.0100 +2C5 C40 C43 DOUBLE y 1.388 0.0100 1.388 0.0100 +2C5 C40 C47 SINGLE y 1.388 0.0100 1.388 0.0100 +2C5 C43 C44 SINGLE y 1.372 0.0100 1.372 0.0100 +2C5 C44 C45 DOUBLE y 1.386 0.0113 1.386 0.0113 +2C5 C45 C46 SINGLE y 1.386 0.0113 1.386 0.0113 +2C5 C45 C65 SINGLE n 1.440 0.0107 1.440 0.0107 +2C5 C46 C47 DOUBLE y 1.382 0.0100 1.382 0.0100 +2C5 C52 C53 DOUBLE y 1.378 0.0104 1.378 0.0104 +2C5 C52 C2 SINGLE y 1.379 0.0124 1.379 0.0124 +2C5 C53 CL1 SINGLE n 1.742 0.0100 1.742 0.0100 +2C5 C53 C7 SINGLE y 1.391 0.0100 1.391 0.0100 +2C5 C65 N1 TRIPLE n 1.143 0.0104 1.143 0.0104 +2C5 C7 C3 DOUBLE y 1.395 0.0123 1.395 0.0123 +2C5 C2 C4 DOUBLE y 1.387 0.0114 1.387 0.0114 +2C5 C3 C4 SINGLE y 1.393 0.0106 1.393 0.0106 +2C5 C3 C13 SINGLE n 1.491 0.0100 1.491 0.0100 +2C5 C1 C11 SINGLE n 1.505 0.0100 1.505 0.0100 +2C5 N3 C10 SINGLE y 1.377 0.0100 1.377 0.0100 +2C5 N3 C5 DOUBLE y 1.314 0.0100 1.314 0.0100 +2C5 C10 C12 DOUBLE y 1.380 0.0200 1.380 0.0200 +2C5 C12 N4 SINGLE y 1.382 0.0155 1.382 0.0155 +2C5 N4 C5 SINGLE y 1.353 0.0100 1.353 0.0100 +2C5 N4 C15 SINGLE n 1.456 0.0100 1.456 0.0100 +2C5 N2 C11 DOUBLE y 1.340 0.0135 1.340 0.0135 +2C5 N2 C6 SINGLE y 1.341 0.0131 1.341 0.0131 +2C5 C11 C13 SINGLE y 1.392 0.0123 1.392 0.0123 +2C5 C13 C14 DOUBLE y 1.395 0.0111 1.395 0.0111 +2C5 C14 C17 SINGLE y 1.393 0.0100 1.393 0.0100 +2C5 C17 C6 DOUBLE y 1.393 0.0143 1.393 0.0143 +2C5 C17 C9 SINGLE n 1.432 0.0100 1.432 0.0100 +2C5 C6 CL2 SINGLE n 1.732 0.0108 1.732 0.0108 +2C5 C9 N5 TRIPLE n 1.143 0.0104 1.143 0.0104 +2C5 C38 HC38 SINGLE n 1.092 0.0100 0.995 0.0200 +2C5 C43 HC43 SINGLE n 1.085 0.0150 0.944 0.0143 +2C5 C44 HC44 SINGLE n 1.085 0.0150 0.943 0.0163 +2C5 C46 HC46 SINGLE n 1.085 0.0150 0.943 0.0163 +2C5 C47 HC47 SINGLE n 1.085 0.0150 0.944 0.0143 +2C5 C52 HC52 SINGLE n 1.085 0.0150 0.941 0.0164 +2C5 C7 HC7 SINGLE n 1.085 0.0150 0.948 0.0100 +2C5 C2 HC2 SINGLE n 1.085 0.0150 0.938 0.0119 +2C5 C4 HC4 SINGLE n 1.085 0.0150 0.945 0.0176 +2C5 C1 HC11 SINGLE n 1.092 0.0100 0.984 0.0200 +2C5 C1 HC12 SINGLE n 1.092 0.0100 0.984 0.0200 +2C5 C10 HC10 SINGLE n 1.085 0.0150 0.929 0.0143 +2C5 C5 HC5 SINGLE n 1.085 0.0150 0.953 0.0200 +2C5 C15 H151 SINGLE n 1.092 0.0100 0.972 0.0165 +2C5 C15 H152 SINGLE n 1.092 0.0100 0.972 0.0165 +2C5 C15 H153 SINGLE n 1.092 0.0100 0.972 0.0165 +2C5 C14 HC14 SINGLE n 1.085 0.0150 0.950 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -141,92 +197,93 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2C5 C38 O2 C1 114.100 1.50 -2C5 O2 C38 C40 109.457 2.31 -2C5 O2 C38 C12 111.468 3.00 -2C5 O2 C38 HC38 108.433 1.65 -2C5 C40 C38 C12 112.812 1.50 -2C5 C40 C38 HC38 108.291 1.50 -2C5 C12 C38 HC38 107.482 1.50 -2C5 C38 C40 C43 120.794 1.80 -2C5 C38 C40 C47 120.794 1.80 -2C5 C43 C40 C47 118.413 1.50 -2C5 C40 C43 C44 120.906 1.50 -2C5 C40 C43 HC43 119.472 1.50 -2C5 C44 C43 HC43 119.621 1.50 -2C5 C43 C44 C45 119.835 1.50 -2C5 C43 C44 HC44 119.820 1.50 -2C5 C45 C44 HC44 120.345 1.50 -2C5 C44 C45 C46 120.105 1.50 -2C5 C44 C45 C65 119.948 1.50 -2C5 C46 C45 C65 119.948 1.50 -2C5 C45 C46 C47 119.835 1.50 -2C5 C45 C46 HC46 120.345 1.50 -2C5 C47 C46 HC46 119.820 1.50 -2C5 C40 C47 C46 120.906 1.50 -2C5 C40 C47 HC47 119.472 1.50 -2C5 C46 C47 HC47 119.621 1.50 -2C5 C53 C52 C2 118.671 1.50 -2C5 C53 C52 HC52 120.655 1.50 -2C5 C2 C52 HC52 120.674 1.50 -2C5 C52 C53 CL1 119.248 1.50 -2C5 C52 C53 C7 121.485 1.50 -2C5 CL1 C53 C7 119.268 1.50 -2C5 C45 C65 N1 177.968 1.50 -2C5 C53 C7 C3 120.292 1.50 -2C5 C53 C7 HC7 119.956 1.50 -2C5 C3 C7 HC7 119.752 1.50 -2C5 C52 C2 C4 120.400 1.50 -2C5 C52 C2 HC2 119.731 1.50 -2C5 C4 C2 HC2 119.869 1.50 -2C5 C7 C3 C4 118.283 1.50 -2C5 C7 C3 C13 120.718 1.52 -2C5 C4 C3 C13 121.000 1.50 -2C5 C2 C4 C3 120.869 1.50 -2C5 C2 C4 HC4 119.645 1.50 -2C5 C3 C4 HC4 119.486 1.50 -2C5 O2 C1 C11 111.508 2.54 -2C5 O2 C1 HC11 109.542 1.50 -2C5 O2 C1 HC12 109.542 1.50 -2C5 C11 C1 HC11 109.623 1.50 -2C5 C11 C1 HC12 109.623 1.50 -2C5 HC11 C1 HC12 106.820 3.00 -2C5 C10 N3 C5 104.800 1.50 -2C5 N3 C10 C12 110.592 1.50 -2C5 N3 C10 HC10 124.195 2.11 -2C5 C12 C10 HC10 125.213 1.50 -2C5 C38 C12 C10 129.383 3.00 -2C5 C38 C12 N4 122.412 1.62 -2C5 C10 C12 N4 108.205 2.05 -2C5 C12 N4 C5 108.641 1.96 -2C5 C12 N4 C15 123.852 2.56 -2C5 C5 N4 C15 124.795 3.00 -2C5 N3 C5 N4 113.063 1.50 -2C5 N3 C5 HC5 124.087 1.50 -2C5 N4 C5 HC5 122.850 1.68 -2C5 N4 C15 H151 109.303 1.50 -2C5 N4 C15 H152 109.303 1.50 -2C5 N4 C15 H153 109.303 1.50 -2C5 H151 C15 H152 109.448 1.52 -2C5 H151 C15 H153 109.448 1.52 -2C5 H152 C15 H153 109.448 1.52 -2C5 C11 N2 C6 118.827 1.50 -2C5 C1 C11 N2 116.578 1.50 -2C5 C1 C11 C13 122.044 1.56 -2C5 N2 C11 C13 121.377 1.50 -2C5 C3 C13 C11 120.640 1.79 -2C5 C3 C13 C14 120.429 1.53 -2C5 C11 C13 C14 118.931 1.50 -2C5 C13 C14 C17 120.121 1.50 -2C5 C13 C14 HC14 119.784 1.50 -2C5 C17 C14 HC14 120.095 1.50 -2C5 C14 C17 C6 118.967 1.53 -2C5 C14 C17 C9 122.216 1.50 -2C5 C6 C17 C9 118.818 3.00 -2C5 N2 C6 C17 121.777 1.50 -2C5 N2 C6 CL2 117.278 1.50 -2C5 C17 C6 CL2 120.945 1.50 -2C5 C17 C9 N5 177.968 1.50 +2C5 C38 O2 C1 113.968 1.71 +2C5 O2 C38 C40 107.525 1.50 +2C5 O2 C38 C12 111.557 3.00 +2C5 O2 C38 HC38 107.930 1.50 +2C5 C40 C38 C12 113.574 3.00 +2C5 C40 C38 HC38 107.866 1.53 +2C5 C12 C38 HC38 106.912 3.00 +2C5 C38 C40 C43 120.779 1.50 +2C5 C38 C40 C47 120.779 1.50 +2C5 C43 C40 C47 118.442 1.50 +2C5 C40 C43 C44 120.914 1.50 +2C5 C40 C43 HC43 119.569 1.50 +2C5 C44 C43 HC43 119.517 1.50 +2C5 C43 C44 C45 119.802 1.50 +2C5 C43 C44 HC44 119.861 1.50 +2C5 C45 C44 HC44 120.338 1.50 +2C5 C44 C45 C46 120.126 1.50 +2C5 C44 C45 C65 119.937 1.50 +2C5 C46 C45 C65 119.937 1.50 +2C5 C45 C46 C47 119.802 1.50 +2C5 C45 C46 HC46 120.338 1.50 +2C5 C47 C46 HC46 119.861 1.50 +2C5 C40 C47 C46 120.914 1.50 +2C5 C40 C47 HC47 119.569 1.50 +2C5 C46 C47 HC47 119.517 1.50 +2C5 C53 C52 C2 118.743 1.50 +2C5 C53 C52 HC52 120.598 1.50 +2C5 C2 C52 HC52 120.659 1.50 +2C5 C52 C53 CL1 119.301 1.50 +2C5 C52 C53 C7 121.599 1.50 +2C5 CL1 C53 C7 119.100 1.50 +2C5 C45 C65 N1 180.000 3.00 +2C5 C53 C7 C3 119.460 1.50 +2C5 C53 C7 HC7 120.347 1.50 +2C5 C3 C7 HC7 120.192 1.50 +2C5 C52 C2 C4 120.499 1.50 +2C5 C52 C2 HC2 119.679 1.50 +2C5 C4 C2 HC2 119.823 1.50 +2C5 C7 C3 C4 118.740 1.50 +2C5 C7 C3 C13 120.472 2.79 +2C5 C4 C3 C13 120.788 1.50 +2C5 C2 C4 C3 120.959 1.50 +2C5 C2 C4 HC4 119.594 1.50 +2C5 C3 C4 HC4 119.447 1.50 +2C5 O2 C1 C11 110.742 3.00 +2C5 O2 C1 HC11 109.482 1.50 +2C5 O2 C1 HC12 109.482 1.50 +2C5 C11 C1 HC11 109.625 1.50 +2C5 C11 C1 HC12 109.625 1.50 +2C5 HC11 C1 HC12 107.545 3.00 +2C5 C10 N3 C5 104.663 1.50 +2C5 N3 C10 C12 109.861 2.34 +2C5 N3 C10 HC10 124.950 3.00 +2C5 C12 C10 HC10 125.190 1.50 +2C5 C38 C12 C10 129.356 3.00 +2C5 C38 C12 N4 124.836 3.00 +2C5 C10 C12 N4 105.808 1.50 +2C5 C12 N4 C5 107.323 1.50 +2C5 C12 N4 C15 126.525 1.50 +2C5 C5 N4 C15 126.152 2.62 +2C5 N3 C5 N4 112.345 1.50 +2C5 N3 C5 HC5 124.440 2.31 +2C5 N4 C5 HC5 123.215 1.50 +2C5 N4 C15 H151 109.456 1.50 +2C5 N4 C15 H152 109.456 1.50 +2C5 N4 C15 H153 109.456 1.50 +2C5 H151 C15 H152 109.457 2.81 +2C5 H151 C15 H153 109.457 2.81 +2C5 H152 C15 H153 109.457 2.81 +2C5 C11 N2 C6 117.511 1.50 +2C5 C1 C11 N2 116.636 2.23 +2C5 C1 C11 C13 122.191 2.77 +2C5 N2 C11 C13 121.173 1.87 +2C5 C3 C13 C11 120.895 3.00 +2C5 C3 C13 C14 120.539 3.00 +2C5 C11 C13 C14 118.566 1.50 +2C5 C13 C14 C17 121.128 1.50 +2C5 C13 C14 HC14 118.822 1.50 +2C5 C17 C14 HC14 120.050 1.50 +2C5 C14 C17 C6 118.639 2.28 +2C5 C14 C17 C9 119.916 1.50 +2C5 C6 C17 C9 121.445 1.50 +2C5 N2 C6 C17 122.983 1.50 +2C5 N2 C6 CL2 116.375 1.50 +2C5 C17 C6 CL2 120.643 1.50 +2C5 C17 C9 N5 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -237,38 +294,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2C5 sp3_sp3_1 C40 C38 O2 C1 180.000 10.0 3 -2C5 sp3_sp3_4 C11 C1 O2 C38 180.000 10.0 3 -2C5 const_41 C4 C3 C7 C53 0.000 10.0 2 -2C5 const_49 C52 C2 C4 C3 0.000 10.0 2 -2C5 const_45 C7 C3 C4 C2 0.000 10.0 2 -2C5 sp2_sp2_1 C11 C13 C3 C7 180.000 5.0 2 -2C5 sp2_sp3_14 N2 C11 C1 O2 -90.000 10.0 6 -2C5 const_sp2_sp2_1 C12 C10 N3 C5 0.000 5.0 2 -2C5 const_81 N4 C5 N3 C10 0.000 10.0 2 -2C5 const_sp2_sp2_4 N3 C10 C12 C38 180.000 5.0 2 -2C5 sp2_sp3_1 C43 C40 C38 O2 150.000 10.0 6 -2C5 sp2_sp3_7 C10 C12 C38 O2 150.000 10.0 6 -2C5 const_10 C38 C12 N4 C15 0.000 10.0 2 -2C5 const_12 N3 C5 N4 C15 180.000 10.0 2 -2C5 sp2_sp3_19 C12 N4 C15 H151 150.000 10.0 6 -2C5 const_16 C1 C11 N2 C6 180.000 10.0 2 -2C5 const_84 CL2 C6 N2 C11 180.000 10.0 2 -2C5 const_20 C1 C11 C13 C3 0.000 10.0 2 -2C5 const_23 C3 C13 C14 C17 180.000 10.0 2 -2C5 const_26 C13 C14 C17 C9 180.000 10.0 2 -2C5 const_32 C9 C17 C6 CL2 0.000 10.0 2 -2C5 other_tor_3 N5 C9 C17 C14 90.000 10.0 1 -2C5 const_55 C38 C40 C43 C44 180.000 10.0 2 -2C5 const_75 C38 C40 C47 C46 180.000 10.0 2 -2C5 const_57 C40 C43 C44 C45 0.000 10.0 2 -2C5 const_62 C43 C44 C45 C65 180.000 10.0 2 -2C5 other_tor_1 N1 C65 C45 C44 90.000 10.0 1 -2C5 const_67 C65 C45 C46 C47 180.000 10.0 2 -2C5 const_69 C45 C46 C47 C40 0.000 10.0 2 -2C5 const_77 C4 C2 C52 C53 0.000 10.0 2 -2C5 const_34 C2 C52 C53 CL1 180.000 10.0 2 -2C5 const_39 CL1 C53 C7 C3 180.000 10.0 2 +2C5 sp3_sp3_1 C40 C38 O2 C1 180.000 10.0 3 +2C5 sp3_sp3_2 C11 C1 O2 C38 180.000 10.0 3 +2C5 const_0 C4 C3 C7 C53 0.000 0.0 1 +2C5 const_1 C52 C2 C4 C3 0.000 0.0 1 +2C5 const_2 C7 C3 C4 C2 0.000 0.0 1 +2C5 sp2_sp2_1 C11 C13 C3 C7 180.000 5.0 2 +2C5 sp2_sp3_1 N2 C11 C1 O2 -90.000 20.0 6 +2C5 const_3 C12 C10 N3 C5 0.000 0.0 1 +2C5 const_4 N4 C5 N3 C10 0.000 0.0 1 +2C5 const_5 N3 C10 C12 C38 180.000 0.0 1 +2C5 sp2_sp3_2 C43 C40 C38 O2 150.000 20.0 6 +2C5 sp2_sp3_3 C10 C12 C38 O2 150.000 20.0 6 +2C5 const_6 C38 C12 N4 C15 0.000 0.0 1 +2C5 const_7 N3 C5 N4 C15 180.000 0.0 1 +2C5 sp2_sp3_4 C12 N4 C15 H151 150.000 20.0 6 +2C5 const_8 C1 C11 N2 C6 180.000 0.0 1 +2C5 const_9 CL2 C6 N2 C11 180.000 0.0 1 +2C5 const_10 C1 C11 C13 C3 0.000 0.0 1 +2C5 const_11 C3 C13 C14 C17 180.000 0.0 1 +2C5 const_12 C13 C14 C17 C9 180.000 0.0 1 +2C5 const_13 C9 C17 C6 CL2 0.000 0.0 1 +2C5 const_14 C38 C40 C43 C44 180.000 0.0 1 +2C5 const_15 C38 C40 C47 C46 180.000 0.0 1 +2C5 const_16 C40 C43 C44 C45 0.000 0.0 1 +2C5 const_17 C43 C44 C45 C65 180.000 0.0 1 +2C5 const_18 C65 C45 C46 C47 180.000 0.0 1 +2C5 const_19 C45 C46 C47 C40 0.000 0.0 1 +2C5 const_20 C4 C2 C52 C53 0.000 0.0 1 +2C5 const_21 C2 C52 C53 CL1 180.000 0.0 1 +2C5 const_22 CL1 C53 C7 C3 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -277,75 +333,107 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -2C5 chir_1 C38 O2 C12 C40 negative +2C5 chir_1 C38 O2 C12 C40 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2C5 plan-1 C13 0.020 -2C5 plan-1 C2 0.020 -2C5 plan-1 C3 0.020 -2C5 plan-1 C4 0.020 -2C5 plan-1 C52 0.020 -2C5 plan-1 C53 0.020 -2C5 plan-1 C7 0.020 -2C5 plan-1 CL1 0.020 -2C5 plan-1 HC2 0.020 -2C5 plan-1 HC4 0.020 -2C5 plan-1 HC52 0.020 -2C5 plan-1 HC7 0.020 -2C5 plan-2 C10 0.020 -2C5 plan-2 C12 0.020 -2C5 plan-2 C15 0.020 -2C5 plan-2 C38 0.020 -2C5 plan-2 C5 0.020 -2C5 plan-2 HC10 0.020 -2C5 plan-2 HC5 0.020 -2C5 plan-2 N3 0.020 -2C5 plan-2 N4 0.020 -2C5 plan-3 C1 0.020 -2C5 plan-3 C11 0.020 -2C5 plan-3 C13 0.020 -2C5 plan-3 C14 0.020 -2C5 plan-3 C17 0.020 -2C5 plan-3 C3 0.020 -2C5 plan-3 C6 0.020 -2C5 plan-3 C9 0.020 -2C5 plan-3 CL2 0.020 -2C5 plan-3 HC14 0.020 -2C5 plan-3 N2 0.020 -2C5 plan-4 C38 0.020 -2C5 plan-4 C40 0.020 -2C5 plan-4 C43 0.020 -2C5 plan-4 C44 0.020 -2C5 plan-4 C45 0.020 -2C5 plan-4 C46 0.020 -2C5 plan-4 C47 0.020 -2C5 plan-4 C65 0.020 -2C5 plan-4 HC43 0.020 -2C5 plan-4 HC44 0.020 -2C5 plan-4 HC46 0.020 -2C5 plan-4 HC47 0.020 +2C5 plan-1 C13 0.020 +2C5 plan-1 C2 0.020 +2C5 plan-1 C3 0.020 +2C5 plan-1 C4 0.020 +2C5 plan-1 C52 0.020 +2C5 plan-1 C53 0.020 +2C5 plan-1 C7 0.020 +2C5 plan-1 CL1 0.020 +2C5 plan-1 HC2 0.020 +2C5 plan-1 HC4 0.020 +2C5 plan-1 HC52 0.020 +2C5 plan-1 HC7 0.020 +2C5 plan-2 C10 0.020 +2C5 plan-2 C12 0.020 +2C5 plan-2 C15 0.020 +2C5 plan-2 C38 0.020 +2C5 plan-2 C5 0.020 +2C5 plan-2 HC10 0.020 +2C5 plan-2 HC5 0.020 +2C5 plan-2 N3 0.020 +2C5 plan-2 N4 0.020 +2C5 plan-3 C1 0.020 +2C5 plan-3 C11 0.020 +2C5 plan-3 C13 0.020 +2C5 plan-3 C14 0.020 +2C5 plan-3 C17 0.020 +2C5 plan-3 C3 0.020 +2C5 plan-3 C6 0.020 +2C5 plan-3 C9 0.020 +2C5 plan-3 CL2 0.020 +2C5 plan-3 HC14 0.020 +2C5 plan-3 N2 0.020 +2C5 plan-4 C38 0.020 +2C5 plan-4 C40 0.020 +2C5 plan-4 C43 0.020 +2C5 plan-4 C44 0.020 +2C5 plan-4 C45 0.020 +2C5 plan-4 C46 0.020 +2C5 plan-4 C47 0.020 +2C5 plan-4 C65 0.020 +2C5 plan-4 HC43 0.020 +2C5 plan-4 HC44 0.020 +2C5 plan-4 HC46 0.020 +2C5 plan-4 HC47 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2C5 ring-1 C52 YES +2C5 ring-1 C53 YES +2C5 ring-1 C7 YES +2C5 ring-1 C2 YES +2C5 ring-1 C3 YES +2C5 ring-1 C4 YES +2C5 ring-2 N3 YES +2C5 ring-2 C10 YES +2C5 ring-2 C12 YES +2C5 ring-2 N4 YES +2C5 ring-2 C5 YES +2C5 ring-3 N2 YES +2C5 ring-3 C11 YES +2C5 ring-3 C13 YES +2C5 ring-3 C14 YES +2C5 ring-3 C17 YES +2C5 ring-3 C6 YES +2C5 ring-4 C40 YES +2C5 ring-4 C43 YES +2C5 ring-4 C44 YES +2C5 ring-4 C45 YES +2C5 ring-4 C46 YES +2C5 ring-4 C47 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2C5 SMILES ACDLabs 10.04 Clc1cccc(c1)c2cc(C#N)c(Cl)nc2COC(c3cncn3C)c4ccc(C#N)cc4 -2C5 SMILES_CANONICAL CACTVS 3.341 Cn1cncc1[C@H](OCc2nc(Cl)c(cc2c3cccc(Cl)c3)C#N)c4ccc(cc4)C#N -2C5 SMILES CACTVS 3.341 Cn1cncc1[CH](OCc2nc(Cl)c(cc2c3cccc(Cl)c3)C#N)c4ccc(cc4)C#N -2C5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1cncc1[C@@H](c2ccc(cc2)C#N)OCc3c(cc(c(n3)Cl)C#N)c4cccc(c4)Cl -2C5 SMILES "OpenEye OEToolkits" 1.5.0 Cn1cncc1C(c2ccc(cc2)C#N)OCc3c(cc(c(n3)Cl)C#N)c4cccc(c4)Cl -2C5 InChI InChI 1.03 InChI=1S/C25H17Cl2N5O/c1-32-15-30-13-23(32)24(17-7-5-16(11-28)6-8-17)33-14-22-21(10-19(12-29)25(27)31-22)18-3-2-4-20(26)9-18/h2-10,13,15,24H,14H2,1H3/t24-/m1/s1 -2C5 InChIKey InChI 1.03 JVWHVGIRXILXMU-XMMPIXPASA-N +2C5 SMILES ACDLabs 10.04 "Clc1cccc(c1)c2cc(C#N)c(Cl)nc2COC(c3cncn3C)c4ccc(C#N)cc4" +2C5 SMILES_CANONICAL CACTVS 3.341 "Cn1cncc1[C@H](OCc2nc(Cl)c(cc2c3cccc(Cl)c3)C#N)c4ccc(cc4)C#N" +2C5 SMILES CACTVS 3.341 "Cn1cncc1[CH](OCc2nc(Cl)c(cc2c3cccc(Cl)c3)C#N)c4ccc(cc4)C#N" +2C5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cn1cncc1[C@@H](c2ccc(cc2)C#N)OCc3c(cc(c(n3)Cl)C#N)c4cccc(c4)Cl" +2C5 SMILES "OpenEye OEToolkits" 1.5.0 "Cn1cncc1C(c2ccc(cc2)C#N)OCc3c(cc(c(n3)Cl)C#N)c4cccc(c4)Cl" +2C5 InChI InChI 1.03 "InChI=1S/C25H17Cl2N5O/c1-32-15-30-13-23(32)24(17-7-5-16(11-28)6-8-17)33-14-22-21(10-19(12-29)25(27)31-22)18-3-2-4-20(26)9-18/h2-10,13,15,24H,14H2,1H3/t24-/m1/s1" +2C5 InChIKey InChI 1.03 JVWHVGIRXILXMU-XMMPIXPASA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2C5 acedrg 243 "dictionary generator" -2C5 acedrg_database 11 "data source" -2C5 rdkit 2017.03.2 "Chemoinformatics tool" -2C5 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2C5 acedrg 326 "dictionary generator" +2C5 acedrg_database 12 "data source" +2C5 rdkit 2023.03.3 "Chemoinformatics tool" +2C5 servalcat 0.4.120 'optimization tool' diff --git a/2/2CW.cif b/2/2CW.cif index 80dda9f3f..65f4a37f7 100644 --- a/2/2CW.cif +++ b/2/2CW.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,126 +7,181 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2CW 2CW 4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hydroxy-2-methyl-1-nitroso-1-oxobutan-2-yl]benzamide NON-POLYMER 48 29 . -# +2CW 2CW "4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hydroxy-2-methyl-1-nitroso-1-oxobutan-2-yl]benzamide" NON-POLYMER 48 29 . + data_comp_2CW -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2CW O01 O O 0 192.113 105.958 0.851 -2CW C02 C C 0 192.655 105.395 -0.102 -2CW N03 N N 0 193.320 106.079 -0.986 -2CW O04 O O 0 193.486 107.347 -0.918 -2CW C05 C CT 0 192.513 103.873 -0.272 -2CW N06 N NH1 0 192.414 103.215 1.047 -2CW C07 C C 0 193.301 103.294 2.065 -2CW C08 C CR6 0 192.972 102.504 3.301 -2CW C09 C CR16 0 192.724 103.152 4.503 -2CW C10 C CR16 0 192.420 102.427 5.647 -2CW C11 C CR6 0 192.360 101.030 5.611 -2CW C12 C CSP 0 192.046 100.274 6.792 -2CW C13 C CSP 0 191.849 99.627 7.786 -2CW C14 C CSP 0 191.646 98.885 8.925 -2CW C15 C CSP 0 191.550 98.255 9.944 -2CW C16 C CR6 0 191.379 97.446 11.119 -2CW C17 C CR16 0 190.672 96.242 11.065 -2CW C18 C CR16 0 190.505 95.461 12.190 -2CW C19 C CR6 0 191.044 95.859 13.420 -2CW C20 C CR16 0 191.753 97.065 13.479 -2CW C21 C CR16 0 191.915 97.840 12.348 -2CW N22 N NH2 0 190.880 95.084 14.544 -2CW C23 C CR16 0 192.613 100.386 4.394 -2CW C24 C CR16 0 192.916 101.117 3.257 -2CW O25 O O 0 194.335 103.963 2.022 -2CW C26 C CH1 0 191.262 103.532 -1.114 -2CW O27 O OH1 0 191.373 104.008 -2.466 -2CW C28 C CH3 0 189.951 104.062 -0.551 -2CW C29 C CH3 0 193.744 103.288 -0.977 -2CW H3 H H 0 191.714 102.699 1.181 -2CW H4 H H 0 192.760 104.092 4.545 -2CW H5 H H 0 192.254 102.880 6.455 -2CW H6 H H 0 190.303 95.957 10.248 -2CW H7 H H 0 190.026 94.653 12.136 -2CW H8 H H 0 192.121 97.346 14.298 -2CW H9 H H 0 192.395 98.647 12.408 -2CW H10 H H 0 190.907 95.456 15.337 -2CW H11 H H 0 190.749 94.221 14.463 -2CW H12 H H 0 192.578 99.447 4.347 -2CW H13 H H 0 193.082 100.667 2.448 -2CW H14 H H 0 191.194 102.541 -1.173 -2CW H15 H H 0 191.305 104.852 -2.521 -2CW H16 H H 0 189.896 103.871 0.402 -2CW H17 H H 0 189.208 103.630 -1.008 -2CW H18 H H 0 189.896 105.024 -0.690 -2CW H19 H H 0 193.728 102.318 -0.902 -2CW H20 H H 0 194.553 103.629 -0.559 -2CW H21 H H 0 193.743 103.537 -1.916 +2CW O01 O01 O O 0 191.761 105.597 0.719 +2CW C02 C02 C C 0 192.451 105.260 -0.214 +2CW N03 N03 N N20 0 192.894 106.163 -1.089 +2CW O04 O04 O O 0 192.626 107.396 -0.910 +2CW C05 C05 C CT 0 192.764 103.750 -0.400 +2CW N06 N06 N NH1 0 192.855 103.022 0.884 +2CW C07 C07 C C 0 193.365 103.381 2.093 +2CW C08 C08 C CR6 0 192.984 102.564 3.310 +2CW C09 C09 C CR16 0 193.784 102.678 4.442 +2CW C10 C10 C CR16 0 193.512 101.958 5.585 +2CW C11 C11 C CR6 0 192.433 101.083 5.635 +2CW C12 C12 C CSP 0 192.151 100.331 6.825 +2CW C13 C13 C CSP 0 191.927 99.699 7.823 +2CW C14 C14 C CSP 0 191.682 98.978 8.968 +2CW C15 C15 C CSP 0 191.478 98.351 9.973 +2CW C16 C16 C CR6 0 191.242 97.606 11.178 +2CW C17 C17 C CR16 0 190.094 96.831 11.324 +2CW C18 C18 C CR16 0 189.863 96.116 12.478 +2CW C19 C19 C CR6 0 190.782 96.151 13.537 +2CW C20 C20 C CR16 0 191.937 96.933 13.386 +2CW C21 C21 C CR16 0 192.156 97.644 12.227 +2CW N22 N22 N NH2 0 190.555 95.433 14.701 +2CW C23 C23 C CR16 0 191.637 100.954 4.503 +2CW C24 C24 C CR16 0 191.916 101.672 3.357 +2CW O25 O25 O O 0 194.056 104.399 2.219 +2CW C26 C26 C CH1 0 191.682 103.145 -1.357 +2CW O27 O27 O OH1 0 191.500 103.903 -2.555 +2CW C28 C28 C CH3 0 190.268 103.005 -0.797 +2CW C29 C29 C CH3 0 194.179 103.561 -0.979 +2CW H3 H3 H H 0 192.622 102.186 0.824 +2CW H4 H4 H H 0 194.521 103.263 4.437 +2CW H5 H5 H H 0 194.065 102.060 6.342 +2CW H6 H6 H H 0 189.463 96.794 10.623 +2CW H7 H7 H H 0 189.081 95.597 12.561 +2CW H8 H8 H H 0 192.566 96.969 14.087 +2CW H9 H9 H H 0 192.940 98.164 12.146 +2CW H10 H10 H H 0 191.139 95.462 15.362 +2CW H11 H11 H H 0 189.826 94.945 14.787 +2CW H12 H12 H H 0 190.900 100.365 4.515 +2CW H13 H13 H H 0 191.355 101.573 2.609 +2CW H14 H14 H H 0 191.968 102.227 -1.635 +2CW H15 H15 H H 0 192.180 103.839 -3.082 +2CW H16 H16 H H 0 190.291 102.481 0.021 +2CW H17 H17 H H 0 189.704 102.558 -1.451 +2CW H18 H18 H H 0 189.905 103.886 -0.607 +2CW H19 H19 H H 0 194.828 103.993 -0.394 +2CW H20 H20 H H 0 194.233 103.957 -1.867 +2CW H21 H21 H H 0 194.386 102.610 -1.039 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2CW O01 O(CCN) +2CW C02 C(CCCN)(NO)(O) +2CW N03 N(CCO)(O) +2CW O04 O(NC) +2CW C05 C(CCHO)(CH3)(CNO)(NCH) +2CW N06 N(CC[6a]O)(CC3)(H) +2CW C07 C(C[6a]C[6a]2)(NCH)(O) +2CW C08 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +2CW C09 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +2CW C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +2CW C11 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +2CW C12 C(C[6a]C[6a]2)(CC) +2CW C13 C(CC[6a])(CC) +2CW C14 C(CC[6a])(CC) +2CW C15 C(C[6a]C[6a]2)(CC) +2CW C16 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +2CW C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +2CW C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +2CW C19 C[6a](C[6a]C[6a]H)2(NHH){1|C<3>,2|H<1>} +2CW C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +2CW C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +2CW N22 N(C[6a]C[6a]2)(H)2 +2CW C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +2CW C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +2CW O25 O(CC[6a]N) +2CW C26 C(CCCN)(CH3)(OH)(H) +2CW O27 O(CCCH)(H) +2CW C28 C(CCHO)(H)3 +2CW C29 C(CCCN)(H)3 +2CW H3 H(NCC) +2CW H4 H(C[6a]C[6a]2) +2CW H5 H(C[6a]C[6a]2) +2CW H6 H(C[6a]C[6a]2) +2CW H7 H(C[6a]C[6a]2) +2CW H8 H(C[6a]C[6a]2) +2CW H9 H(C[6a]C[6a]2) +2CW H10 H(NC[6a]H) +2CW H11 H(NC[6a]H) +2CW H12 H(C[6a]C[6a]2) +2CW H13 H(C[6a]C[6a]2) +2CW H14 H(CCCO) +2CW H15 H(OC) +2CW H16 H(CCHH) +2CW H17 H(CCHH) +2CW H18 H(CCHH) +2CW H19 H(CCHH) +2CW H20 H(CCHH) +2CW H21 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2CW C26 O27 SINGLE n 1.426 0.0179 1.426 0.0179 -2CW C26 C28 SINGLE n 1.511 0.0143 1.511 0.0143 -2CW C05 C26 SINGLE n 1.530 0.0135 1.530 0.0135 -2CW N03 O04 DOUBLE n 1.276 0.0200 1.276 0.0200 -2CW C02 N03 SINGLE n 1.288 0.0200 1.288 0.0200 -2CW C05 C29 SINGLE n 1.528 0.0100 1.528 0.0100 -2CW C02 C05 SINGLE n 1.531 0.0100 1.531 0.0100 -2CW C05 N06 SINGLE n 1.468 0.0100 1.468 0.0100 -2CW O01 C02 DOUBLE n 1.225 0.0199 1.225 0.0199 -2CW N06 C07 SINGLE n 1.340 0.0118 1.340 0.0118 -2CW C07 O25 DOUBLE n 1.230 0.0114 1.230 0.0114 -2CW C07 C08 SINGLE n 1.502 0.0100 1.502 0.0100 -2CW C08 C24 DOUBLE y 1.385 0.0100 1.385 0.0100 -2CW C23 C24 SINGLE y 1.381 0.0100 1.381 0.0100 -2CW C08 C09 SINGLE y 1.385 0.0100 1.385 0.0100 -2CW C11 C23 DOUBLE y 1.396 0.0100 1.396 0.0100 -2CW C09 C10 DOUBLE y 1.383 0.0120 1.383 0.0120 -2CW C10 C11 SINGLE y 1.396 0.0100 1.396 0.0100 -2CW C11 C12 SINGLE n 1.437 0.0100 1.437 0.0100 -2CW C12 C13 TRIPLE n 1.202 0.0100 1.202 0.0100 -2CW C13 C14 SINGLE n 1.372 0.0100 1.372 0.0100 -2CW C14 C15 TRIPLE n 1.202 0.0100 1.202 0.0100 -2CW C15 C16 SINGLE n 1.437 0.0100 1.437 0.0100 -2CW C16 C17 DOUBLE y 1.394 0.0100 1.394 0.0100 -2CW C16 C21 SINGLE y 1.394 0.0100 1.394 0.0100 -2CW C17 C18 SINGLE y 1.377 0.0100 1.377 0.0100 -2CW C20 C21 DOUBLE y 1.377 0.0100 1.377 0.0100 -2CW C18 C19 DOUBLE y 1.396 0.0104 1.396 0.0104 -2CW C19 C20 SINGLE y 1.396 0.0104 1.396 0.0104 -2CW C19 N22 SINGLE n 1.375 0.0178 1.375 0.0178 -2CW N06 H3 SINGLE n 1.016 0.0100 0.880 0.0200 -2CW C09 H4 SINGLE n 1.082 0.0130 0.941 0.0168 -2CW C10 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -2CW C17 H6 SINGLE n 1.082 0.0130 0.941 0.0168 -2CW C18 H7 SINGLE n 1.082 0.0130 0.941 0.0138 -2CW C20 H8 SINGLE n 1.082 0.0130 0.941 0.0138 -2CW C21 H9 SINGLE n 1.082 0.0130 0.941 0.0168 -2CW N22 H10 SINGLE n 1.016 0.0100 0.877 0.0200 -2CW N22 H11 SINGLE n 1.016 0.0100 0.877 0.0200 -2CW C23 H12 SINGLE n 1.082 0.0130 0.941 0.0168 -2CW C24 H13 SINGLE n 1.082 0.0130 0.941 0.0168 -2CW C26 H14 SINGLE n 1.089 0.0100 0.995 0.0200 -2CW O27 H15 SINGLE n 0.970 0.0120 0.848 0.0200 -2CW C28 H16 SINGLE n 1.089 0.0100 0.974 0.0145 -2CW C28 H17 SINGLE n 1.089 0.0100 0.974 0.0145 -2CW C28 H18 SINGLE n 1.089 0.0100 0.974 0.0145 -2CW C29 H19 SINGLE n 1.089 0.0100 0.973 0.0141 -2CW C29 H20 SINGLE n 1.089 0.0100 0.973 0.0141 -2CW C29 H21 SINGLE n 1.089 0.0100 0.973 0.0141 +2CW C26 O27 SINGLE n 1.426 0.0100 1.426 0.0100 +2CW C26 C28 SINGLE n 1.523 0.0100 1.523 0.0100 +2CW C05 C26 SINGLE n 1.531 0.0148 1.531 0.0148 +2CW N03 O04 DOUBLE n 1.269 0.0200 1.269 0.0200 +2CW C02 N03 SINGLE n 1.314 0.0200 1.314 0.0200 +2CW C05 C29 SINGLE n 1.529 0.0110 1.529 0.0110 +2CW C02 C05 SINGLE n 1.534 0.0127 1.534 0.0127 +2CW C05 N06 SINGLE n 1.464 0.0100 1.464 0.0100 +2CW O01 C02 DOUBLE n 1.203 0.0145 1.203 0.0145 +2CW N06 C07 SINGLE n 1.338 0.0132 1.338 0.0132 +2CW C07 O25 DOUBLE n 1.230 0.0143 1.230 0.0143 +2CW C07 C08 SINGLE n 1.501 0.0108 1.501 0.0108 +2CW C08 C24 DOUBLE y 1.386 0.0100 1.386 0.0100 +2CW C23 C24 SINGLE y 1.381 0.0100 1.381 0.0100 +2CW C08 C09 SINGLE y 1.386 0.0100 1.386 0.0100 +2CW C11 C23 DOUBLE y 1.393 0.0121 1.393 0.0121 +2CW C09 C10 DOUBLE y 1.378 0.0100 1.378 0.0100 +2CW C10 C11 SINGLE y 1.393 0.0121 1.393 0.0121 +2CW C11 C12 SINGLE n 1.436 0.0100 1.436 0.0100 +2CW C12 C13 TRIPLE n 1.202 0.0177 1.202 0.0177 +2CW C13 C14 SINGLE n 1.375 0.0107 1.375 0.0107 +2CW C14 C15 TRIPLE n 1.202 0.0177 1.202 0.0177 +2CW C15 C16 SINGLE n 1.436 0.0100 1.436 0.0100 +2CW C16 C17 DOUBLE y 1.393 0.0121 1.393 0.0121 +2CW C16 C21 SINGLE y 1.393 0.0121 1.393 0.0121 +2CW C17 C18 SINGLE y 1.377 0.0100 1.377 0.0100 +2CW C20 C21 DOUBLE y 1.377 0.0100 1.377 0.0100 +2CW C18 C19 DOUBLE y 1.402 0.0100 1.402 0.0100 +2CW C19 C20 SINGLE y 1.402 0.0100 1.402 0.0100 +2CW C19 N22 SINGLE n 1.376 0.0200 1.376 0.0200 +2CW N06 H3 SINGLE n 1.013 0.0120 0.870 0.0200 +2CW C09 H4 SINGLE n 1.085 0.0150 0.942 0.0169 +2CW C10 H5 SINGLE n 1.085 0.0150 0.943 0.0163 +2CW C17 H6 SINGLE n 1.085 0.0150 0.944 0.0152 +2CW C18 H7 SINGLE n 1.085 0.0150 0.942 0.0140 +2CW C20 H8 SINGLE n 1.085 0.0150 0.942 0.0140 +2CW C21 H9 SINGLE n 1.085 0.0150 0.944 0.0152 +2CW N22 H10 SINGLE n 1.013 0.0120 0.880 0.0200 +2CW N22 H11 SINGLE n 1.013 0.0120 0.880 0.0200 +2CW C23 H12 SINGLE n 1.085 0.0150 0.943 0.0163 +2CW C24 H13 SINGLE n 1.085 0.0150 0.942 0.0169 +2CW C26 H14 SINGLE n 1.092 0.0100 1.000 0.0100 +2CW O27 H15 SINGLE n 0.972 0.0180 0.864 0.0200 +2CW C28 H16 SINGLE n 1.092 0.0100 0.972 0.0156 +2CW C28 H17 SINGLE n 1.092 0.0100 0.972 0.0156 +2CW C28 H18 SINGLE n 1.092 0.0100 0.972 0.0156 +2CW C29 H19 SINGLE n 1.092 0.0100 0.974 0.0130 +2CW C29 H20 SINGLE n 1.092 0.0100 0.974 0.0130 +2CW C29 H21 SINGLE n 1.092 0.0100 0.974 0.0130 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -135,84 +189,85 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2CW N03 C02 C05 118.329 3.00 -2CW N03 C02 O01 121.605 3.00 -2CW C05 C02 O01 120.066 1.50 -2CW O04 N03 C02 120.000 3.00 -2CW C26 C05 C29 111.094 2.85 -2CW C26 C05 C02 111.511 2.91 -2CW C26 C05 N06 111.308 2.28 -2CW C29 C05 C02 109.016 2.44 -2CW C29 C05 N06 109.146 1.69 -2CW C02 C05 N06 109.165 1.50 -2CW C05 N06 C07 123.067 2.18 -2CW C05 N06 H3 118.527 1.50 -2CW C07 N06 H3 118.407 1.57 -2CW N06 C07 O25 122.370 1.50 -2CW N06 C07 C08 116.640 1.50 -2CW O25 C07 C08 120.990 1.50 -2CW C07 C08 C24 120.519 2.80 -2CW C07 C08 C09 120.519 2.80 -2CW C24 C08 C09 118.961 1.50 -2CW C08 C09 C10 120.531 1.50 -2CW C08 C09 H4 119.831 1.50 -2CW C10 C09 H4 119.637 1.50 -2CW C09 C10 C11 120.739 1.50 -2CW C09 C10 H5 119.576 1.50 -2CW C11 C10 H5 119.678 1.50 -2CW C23 C11 C10 118.511 1.50 -2CW C23 C11 C12 120.744 1.50 -2CW C10 C11 C12 120.744 1.50 -2CW C11 C12 C13 176.997 1.60 -2CW C12 C13 C14 178.912 1.50 -2CW C13 C14 C15 178.912 1.50 -2CW C14 C15 C16 176.997 1.60 -2CW C15 C16 C17 120.813 1.50 -2CW C15 C16 C21 120.813 1.50 -2CW C17 C16 C21 118.374 1.50 -2CW C16 C17 C18 121.218 1.50 -2CW C16 C17 H6 119.561 1.50 -2CW C18 C17 H6 119.221 1.50 -2CW C17 C18 C19 120.441 1.50 -2CW C17 C18 H7 120.067 1.50 -2CW C19 C18 H7 119.492 1.50 -2CW C18 C19 C20 118.308 1.50 -2CW C18 C19 N22 120.846 1.50 -2CW C20 C19 N22 120.846 1.50 -2CW C21 C20 C19 120.441 1.50 -2CW C21 C20 H8 120.067 1.50 -2CW C19 C20 H8 119.492 1.50 -2CW C16 C21 C20 121.218 1.50 -2CW C16 C21 H9 119.561 1.50 -2CW C20 C21 H9 119.221 1.50 -2CW C19 N22 H10 119.811 2.73 -2CW C19 N22 H11 119.811 2.73 -2CW H10 N22 H11 120.379 3.00 -2CW C24 C23 C11 120.739 1.50 -2CW C24 C23 H12 119.576 1.50 -2CW C11 C23 H12 119.678 1.50 -2CW C08 C24 C23 120.531 1.50 -2CW C08 C24 H13 119.831 1.50 -2CW C23 C24 H13 119.637 1.50 -2CW O27 C26 C28 109.686 2.24 -2CW O27 C26 C05 109.482 3.00 -2CW O27 C26 H14 108.183 1.96 -2CW C28 C26 C05 111.094 2.85 -2CW C28 C26 H14 109.344 1.50 -2CW C05 C26 H14 109.155 1.50 -2CW C26 O27 H15 109.265 3.00 -2CW C26 C28 H16 109.508 1.50 -2CW C26 C28 H17 109.508 1.50 -2CW C26 C28 H18 109.508 1.50 -2CW H16 C28 H17 109.425 1.50 -2CW H16 C28 H18 109.425 1.50 -2CW H17 C28 H18 109.425 1.50 -2CW C05 C29 H19 109.477 1.50 -2CW C05 C29 H20 109.477 1.50 -2CW C05 C29 H21 109.477 1.50 -2CW H19 C29 H20 109.412 1.50 -2CW H19 C29 H21 109.412 1.50 -2CW H20 C29 H21 109.412 1.50 +2CW N03 C02 C05 119.672 3.00 +2CW N03 C02 O01 121.418 1.50 +2CW C05 C02 O01 118.911 1.61 +2CW O04 N03 C02 115.031 3.00 +2CW C26 C05 C29 110.837 3.00 +2CW C26 C05 C02 111.339 3.00 +2CW C26 C05 N06 111.258 3.00 +2CW C29 C05 C02 108.757 3.00 +2CW C29 C05 N06 109.268 3.00 +2CW C02 C05 N06 107.886 3.00 +2CW C05 N06 C07 123.304 3.00 +2CW C05 N06 H3 118.203 3.00 +2CW C07 N06 H3 118.492 2.79 +2CW N06 C07 O25 122.748 2.95 +2CW N06 C07 C08 116.287 1.50 +2CW O25 C07 C08 120.965 1.50 +2CW C07 C08 C24 120.492 3.00 +2CW C07 C08 C09 120.492 3.00 +2CW C24 C08 C09 119.016 1.50 +2CW C08 C09 C10 120.512 1.50 +2CW C08 C09 H4 119.837 1.50 +2CW C10 C09 H4 119.651 1.50 +2CW C09 C10 C11 120.682 1.50 +2CW C09 C10 H5 119.614 1.50 +2CW C11 C10 H5 119.703 1.50 +2CW C23 C11 C10 118.596 1.50 +2CW C23 C11 C12 120.702 1.50 +2CW C10 C11 C12 120.702 1.50 +2CW C11 C12 C13 180.000 3.00 +2CW C12 C13 C14 180.000 3.00 +2CW C13 C14 C15 180.000 3.00 +2CW C14 C15 C16 180.000 3.00 +2CW C15 C16 C17 120.757 1.50 +2CW C15 C16 C21 120.757 1.50 +2CW C17 C16 C21 118.485 1.50 +2CW C16 C17 C18 121.050 1.50 +2CW C16 C17 H6 119.642 1.50 +2CW C18 C17 H6 119.309 1.50 +2CW C17 C18 C19 120.510 1.50 +2CW C17 C18 H7 120.012 1.50 +2CW C19 C18 H7 119.478 1.50 +2CW C18 C19 C20 118.395 1.50 +2CW C18 C19 N22 120.803 1.50 +2CW C20 C19 N22 120.803 1.50 +2CW C21 C20 C19 120.510 1.50 +2CW C21 C20 H8 120.012 1.50 +2CW C19 C20 H8 119.478 1.50 +2CW C16 C21 C20 121.050 1.50 +2CW C16 C21 H9 119.642 1.50 +2CW C20 C21 H9 119.309 1.50 +2CW C19 N22 H10 119.681 3.00 +2CW C19 N22 H11 119.681 3.00 +2CW H10 N22 H11 120.637 3.00 +2CW C24 C23 C11 120.682 1.50 +2CW C24 C23 H12 119.614 1.50 +2CW C11 C23 H12 119.703 1.50 +2CW C08 C24 C23 120.512 1.50 +2CW C08 C24 H13 119.837 1.50 +2CW C23 C24 H13 119.651 1.50 +2CW O27 C26 C28 109.962 3.00 +2CW O27 C26 C05 109.581 3.00 +2CW O27 C26 H14 108.176 3.00 +2CW C28 C26 C05 110.837 3.00 +2CW C28 C26 H14 109.069 3.00 +2CW C05 C26 H14 109.091 1.59 +2CW C26 O27 H15 109.126 3.00 +2CW C26 C28 H16 109.500 1.50 +2CW C26 C28 H17 109.500 1.50 +2CW C26 C28 H18 109.500 1.50 +2CW H16 C28 H17 109.425 1.50 +2CW H16 C28 H18 109.425 1.50 +2CW H17 C28 H18 109.425 1.50 +2CW C05 C29 H19 109.521 1.50 +2CW C05 C29 H20 109.521 1.50 +2CW C05 C29 H21 109.521 1.50 +2CW H19 C29 H20 109.381 1.55 +2CW H19 C29 H21 109.381 1.55 +2CW H20 C29 H21 109.381 1.55 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -223,33 +278,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2CW other_tor_1 C13 C12 C11 C23 90.000 10.0 1 -2CW const_11 C12 C11 C23 C24 180.000 10.0 2 -2CW other_tor_3 C11 C12 C13 C14 180.000 10.0 1 -2CW other_tor_4 C12 C13 C14 C15 180.000 10.0 1 -2CW other_tor_5 C13 C14 C15 C16 180.000 10.0 1 -2CW other_tor_6 C14 C15 C16 C17 90.000 10.0 1 -2CW const_23 C15 C16 C17 C18 180.000 10.0 2 -2CW const_47 C15 C16 C21 C20 180.000 10.0 2 -2CW const_25 C16 C17 C18 C19 0.000 10.0 2 -2CW const_30 C17 C18 C19 N22 180.000 10.0 2 -2CW const_35 N22 C19 C20 C21 180.000 10.0 2 -2CW sp2_sp2_11 C18 C19 N22 H10 180.000 5.0 2 -2CW const_37 C19 C20 C21 C16 0.000 10.0 2 -2CW sp2_sp2_1 C05 C02 N03 O04 180.000 5.0 2 -2CW sp2_sp3_1 N03 C02 C05 C26 0.000 10.0 6 -2CW const_sp2_sp2_5 C11 C23 C24 C08 0.000 5.0 2 -2CW sp3_sp3_1 C28 C26 O27 H15 180.000 10.0 3 -2CW sp3_sp3_4 O27 C26 C28 H16 180.000 10.0 3 -2CW sp3_sp3_13 C29 C05 C26 O27 180.000 10.0 3 -2CW sp3_sp3_22 C26 C05 C29 H19 180.000 10.0 3 -2CW sp2_sp3_7 C07 N06 C05 C26 0.000 10.0 6 -2CW sp2_sp2_5 O25 C07 N06 C05 0.000 5.0 2 -2CW sp2_sp2_7 N06 C07 C08 C24 180.000 5.0 2 -2CW const_sp2_sp2_3 C07 C08 C24 C23 180.000 5.0 2 -2CW const_43 C07 C08 C09 C10 180.000 10.0 2 -2CW const_17 C08 C09 C10 C11 0.000 10.0 2 -2CW const_14 C09 C10 C11 C12 180.000 10.0 2 +2CW const_0 C12 C11 C23 C24 180.000 0.0 1 +2CW const_1 C15 C16 C17 C18 180.000 0.0 1 +2CW const_2 C15 C16 C21 C20 180.000 0.0 1 +2CW const_3 C16 C17 C18 C19 0.000 0.0 1 +2CW const_4 C17 C18 C19 N22 180.000 0.0 1 +2CW const_5 N22 C19 C20 C21 180.000 0.0 1 +2CW sp2_sp2_1 C18 C19 N22 H10 180.000 5.0 2 +2CW const_6 C19 C20 C21 C16 0.000 0.0 1 +2CW sp2_sp2_2 C05 C02 N03 O04 180.000 5.0 2 +2CW sp2_sp3_1 N03 C02 C05 C26 0.000 20.0 6 +2CW const_7 C11 C23 C24 C08 0.000 0.0 1 +2CW sp3_sp3_1 C28 C26 O27 H15 180.000 10.0 3 +2CW sp3_sp3_2 O27 C26 C28 H16 180.000 10.0 3 +2CW sp3_sp3_3 C29 C05 C26 O27 180.000 10.0 3 +2CW sp3_sp3_4 C26 C05 C29 H19 180.000 10.0 3 +2CW sp2_sp3_2 C07 N06 C05 C26 0.000 20.0 6 +2CW sp2_sp2_3 O25 C07 N06 C05 0.000 5.0 2 +2CW sp2_sp2_4 N06 C07 C08 C24 180.000 5.0 2 +2CW const_8 C07 C08 C24 C23 180.000 0.0 1 +2CW const_9 C07 C08 C09 C10 180.000 0.0 1 +2CW const_10 C08 C09 C10 C11 0.000 0.0 1 +2CW const_11 C09 C10 C11 C12 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -258,72 +309,93 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -2CW chir_1 C05 N06 C02 C26 positive -2CW chir_2 C26 O27 C05 C28 negative +2CW chir_1 C05 N06 C02 C26 positive +2CW chir_2 C26 O27 C05 C28 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2CW plan-1 C07 0.020 -2CW plan-1 C08 0.020 -2CW plan-1 C09 0.020 -2CW plan-1 C10 0.020 -2CW plan-1 C11 0.020 -2CW plan-1 C12 0.020 -2CW plan-1 C23 0.020 -2CW plan-1 C24 0.020 -2CW plan-1 H12 0.020 -2CW plan-1 H13 0.020 -2CW plan-1 H4 0.020 -2CW plan-1 H5 0.020 -2CW plan-2 C15 0.020 -2CW plan-2 C16 0.020 -2CW plan-2 C17 0.020 -2CW plan-2 C18 0.020 -2CW plan-2 C19 0.020 -2CW plan-2 C20 0.020 -2CW plan-2 C21 0.020 -2CW plan-2 H6 0.020 -2CW plan-2 H7 0.020 -2CW plan-2 H8 0.020 -2CW plan-2 H9 0.020 -2CW plan-2 N22 0.020 -2CW plan-3 C02 0.020 -2CW plan-3 C05 0.020 -2CW plan-3 N03 0.020 -2CW plan-3 O01 0.020 -2CW plan-4 C05 0.020 -2CW plan-4 C07 0.020 -2CW plan-4 H3 0.020 -2CW plan-4 N06 0.020 -2CW plan-5 C07 0.020 -2CW plan-5 C08 0.020 -2CW plan-5 N06 0.020 -2CW plan-5 O25 0.020 -2CW plan-6 C19 0.020 -2CW plan-6 H10 0.020 -2CW plan-6 H11 0.020 -2CW plan-6 N22 0.020 +2CW plan-1 C07 0.020 +2CW plan-1 C08 0.020 +2CW plan-1 C09 0.020 +2CW plan-1 C10 0.020 +2CW plan-1 C11 0.020 +2CW plan-1 C12 0.020 +2CW plan-1 C23 0.020 +2CW plan-1 C24 0.020 +2CW plan-1 H12 0.020 +2CW plan-1 H13 0.020 +2CW plan-1 H4 0.020 +2CW plan-1 H5 0.020 +2CW plan-2 C15 0.020 +2CW plan-2 C16 0.020 +2CW plan-2 C17 0.020 +2CW plan-2 C18 0.020 +2CW plan-2 C19 0.020 +2CW plan-2 C20 0.020 +2CW plan-2 C21 0.020 +2CW plan-2 H6 0.020 +2CW plan-2 H7 0.020 +2CW plan-2 H8 0.020 +2CW plan-2 H9 0.020 +2CW plan-2 N22 0.020 +2CW plan-3 C02 0.020 +2CW plan-3 C05 0.020 +2CW plan-3 N03 0.020 +2CW plan-3 O01 0.020 +2CW plan-4 C05 0.020 +2CW plan-4 C07 0.020 +2CW plan-4 H3 0.020 +2CW plan-4 N06 0.020 +2CW plan-5 C07 0.020 +2CW plan-5 C08 0.020 +2CW plan-5 N06 0.020 +2CW plan-5 O25 0.020 +2CW plan-6 C19 0.020 +2CW plan-6 H10 0.020 +2CW plan-6 H11 0.020 +2CW plan-6 N22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2CW ring-1 C08 YES +2CW ring-1 C09 YES +2CW ring-1 C10 YES +2CW ring-1 C11 YES +2CW ring-1 C23 YES +2CW ring-1 C24 YES +2CW ring-2 C16 YES +2CW ring-2 C17 YES +2CW ring-2 C18 YES +2CW ring-2 C19 YES +2CW ring-2 C20 YES +2CW ring-2 C21 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2CW SMILES ACDLabs 12.01 O=NC(=O)C(NC(=O)c2ccc(C#CC#Cc1ccc(N)cc1)cc2)(C)C(O)C -2CW InChI InChI 1.03 InChI=1S/C22H19N3O4/c1-15(26)22(2,21(28)25-29)24-20(27)18-11-7-16(8-12-18)5-3-4-6-17-9-13-19(23)14-10-17/h7-15,26H,23H2,1-2H3,(H,24,27)/t15-,22+/m1/s1 -2CW InChIKey InChI 1.03 TVYJPPDJMQUKRB-QRQCRPRQSA-N -2CW SMILES_CANONICAL CACTVS 3.385 C[C@@H](O)[C@](C)(NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)N=O -2CW SMILES CACTVS 3.385 C[CH](O)[C](C)(NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)N=O -2CW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C[C@H]([C@@](C)(C(=O)N=O)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)O -2CW SMILES "OpenEye OEToolkits" 1.7.6 CC(C(C)(C(=O)N=O)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)O +2CW SMILES ACDLabs 12.01 "O=NC(=O)C(NC(=O)c2ccc(C#CC#Cc1ccc(N)cc1)cc2)(C)C(O)C" +2CW InChI InChI 1.03 "InChI=1S/C22H19N3O4/c1-15(26)22(2,21(28)25-29)24-20(27)18-11-7-16(8-12-18)5-3-4-6-17-9-13-19(23)14-10-17/h7-15,26H,23H2,1-2H3,(H,24,27)/t15-,22+/m1/s1" +2CW InChIKey InChI 1.03 TVYJPPDJMQUKRB-QRQCRPRQSA-N +2CW SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)[C@](C)(NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)N=O" +2CW SMILES CACTVS 3.385 "C[CH](O)[C](C)(NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)N=O" +2CW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]([C@@](C)(C(=O)N=O)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)O" +2CW SMILES "OpenEye OEToolkits" 1.7.6 "CC(C(C)(C(=O)N=O)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2CW acedrg 243 "dictionary generator" -2CW acedrg_database 11 "data source" -2CW rdkit 2017.03.2 "Chemoinformatics tool" -2CW refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2CW acedrg 326 "dictionary generator" +2CW acedrg_database 12 "data source" +2CW rdkit 2023.03.3 "Chemoinformatics tool" +2CW servalcat 0.4.120 'optimization tool' diff --git a/2/2D6.cif b/2/2D6.cif index a128d2713..c85b1d140 100644 --- a/2/2D6.cif +++ b/2/2D6.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,144 +7,207 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2D6 2D6 N-[trans-4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]propanamide NON-POLYMER 56 32 . -# +2D6 2D6 "N-[trans-4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]propanamide" NON-POLYMER 56 32 . + data_comp_2D6 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2D6 N4 N NH1 0 -5.763 41.758 25.942 -2D6 C8 C C 0 -4.514 41.630 26.407 -2D6 O2 O O 0 -4.164 40.708 27.139 -2D6 C9 C CH2 0 -3.563 42.733 26.014 -2D6 C10 C CH2 0 -3.868 44.041 26.720 -2D6 S1 S S2 0 -3.398 43.976 28.465 -2D6 C11 C CR6 0 -1.674 43.896 28.861 -2D6 N2 N NR6 0 -1.110 42.658 29.057 -2D6 C12 C CR6 0 0.227 42.488 29.366 -2D6 O3 O O 0 0.681 41.354 29.534 -2D6 N3 N NRD6 0 -1.001 45.009 28.945 -2D6 C13 C CR66 0 0.357 44.953 29.253 -2D6 C14 C CR66 0 1.018 43.714 29.473 -2D6 C15 C CR16 0 2.404 43.695 29.785 -2D6 C16 C CR16 0 3.094 44.881 29.870 -2D6 C17 C CR16 0 2.435 46.109 29.651 -2D6 C18 C CR16 0 1.102 46.150 29.350 -2D6 C19 C CH2 0 -9.214 40.149 25.742 -2D6 C20 C CH2 0 -8.008 40.995 25.319 -2D6 C21 C CH1 0 -6.874 40.888 26.327 -2D6 C22 C CH2 0 -7.346 41.227 27.733 -2D6 C23 C CH2 0 -8.565 40.389 28.138 -2D6 C24 C CH1 0 -9.680 40.538 27.127 -2D6 O1 O O2 0 -10.800 39.643 27.488 -2D6 C1 C CR6 0 -11.630 39.821 28.563 -2D6 C2 C CR16 0 -11.717 40.994 29.310 -2D6 C3 C CR16 0 -12.596 41.061 30.375 -2D6 C4 C CR6 0 -13.393 39.967 30.698 -2D6 C5 C CR16 0 -13.303 38.800 29.945 -2D6 C6 C CR16 0 -12.426 38.725 28.879 -2D6 C7 C CSP 0 -14.308 40.042 31.808 -2D6 N1 N NSP 0 -15.056 40.052 32.680 -2D6 H1 H H 0 -5.917 42.407 25.372 -2D6 H2 H H 0 -3.604 42.856 25.046 -2D6 H3 H H 0 -2.650 42.448 26.218 -2D6 H4 H H 0 -4.826 44.230 26.654 -2D6 H5 H H 0 -3.378 44.766 26.284 -2D6 H6 H H 0 -1.607 41.927 28.988 -2D6 H7 H H 0 2.848 42.883 29.931 -2D6 H8 H H 0 4.015 44.874 30.077 -2D6 H9 H H 0 2.921 46.916 29.714 -2D6 H10 H H 0 0.674 46.978 29.206 -2D6 H11 H H 0 -9.951 40.279 25.103 -2D6 H12 H H 0 -8.970 39.196 25.737 -2D6 H13 H H 0 -7.686 40.693 24.435 -2D6 H14 H H 0 -8.280 41.942 25.236 -2D6 H15 H H 0 -6.549 39.954 26.325 -2D6 H16 H H 0 -7.577 42.187 27.774 -2D6 H17 H H 0 -6.608 41.065 28.370 -2D6 H18 H H 0 -8.884 40.678 29.023 -2D6 H19 H H 0 -8.309 39.441 28.201 -2D6 H20 H H 0 -9.995 41.485 27.114 -2D6 H21 H H 0 -11.181 41.739 29.099 -2D6 H22 H H 0 -12.652 41.854 30.880 -2D6 H23 H H 0 -13.839 38.056 30.157 -2D6 H24 H H 0 -12.367 37.934 28.371 +2D6 N4 N4 N NH1 0 -5.875 42.009 25.807 +2D6 C8 C8 C C 0 -4.538 41.882 25.884 +2D6 O2 O2 O O 0 -3.965 40.806 26.054 +2D6 C9 C9 C CH2 0 -3.755 43.177 25.870 +2D6 C10 C10 C CH2 0 -3.855 43.944 27.179 +2D6 S1 S1 S S2 0 -3.284 42.930 28.609 +2D6 C11 C11 C CR6 0 -1.610 43.327 28.942 +2D6 N2 N2 N NH1 0 -0.959 42.436 29.749 +2D6 C12 C12 C CR6 0 0.359 42.580 30.102 +2D6 O3 O3 O O 0 0.894 41.755 30.845 +2D6 N3 N3 N N20 0 -1.007 44.369 28.419 +2D6 C13 C13 C CR66 0 0.311 44.601 28.724 +2D6 C14 C14 C CR66 0 1.039 43.745 29.552 +2D6 C15 C15 C CR16 0 2.382 44.009 29.837 +2D6 C16 C16 C CR16 0 2.985 45.118 29.300 +2D6 C17 C17 C CR16 0 2.260 45.983 28.467 +2D6 C18 C18 C CR16 0 0.950 45.734 28.180 +2D6 C19 C19 C CH2 0 -9.260 40.189 25.816 +2D6 C20 C20 C CH2 0 -8.093 41.044 25.303 +2D6 C21 C21 C CH1 0 -6.856 40.986 26.203 +2D6 C22 C22 C CH2 0 -7.180 41.153 27.689 +2D6 C23 C23 C CH2 0 -8.363 40.297 28.155 +2D6 C24 C24 C CH1 0 -9.575 40.502 27.266 +2D6 O1 O1 O O 0 -10.661 39.603 27.758 +2D6 C1 C1 C CR6 0 -11.589 39.811 28.726 +2D6 C2 C2 C CR16 0 -11.736 40.961 29.494 +2D6 C3 C3 C CR16 0 -12.731 41.024 30.447 +2D6 C4 C4 C CR6 0 -13.583 39.946 30.641 +2D6 C5 C5 C CR16 0 -13.430 38.800 29.871 +2D6 C6 C6 C CR16 0 -12.436 38.732 28.916 +2D6 C7 C7 C CSP 0 -14.620 40.015 31.638 +2D6 N1 N1 N NSP 0 -15.441 40.070 32.431 +2D6 H1 H1 H H 0 -6.185 42.761 25.501 +2D6 H2 H2 H H 0 -4.073 43.734 25.130 +2D6 H3 H3 H H 0 -2.816 42.975 25.680 +2D6 H4 H4 H H 0 -4.788 44.197 27.332 +2D6 H5 H5 H H 0 -3.328 44.765 27.114 +2D6 H6 H6 H H 0 -1.387 41.737 30.074 +2D6 H7 H7 H H 0 2.871 43.436 30.393 +2D6 H8 H8 H H 0 3.891 45.300 29.491 +2D6 H9 H9 H H 0 2.681 46.744 28.100 +2D6 H10 H10 H H 0 0.467 46.319 27.619 +2D6 H11 H11 H H 0 -9.039 39.236 25.726 +2D6 H12 H12 H H 0 -10.058 40.361 25.269 +2D6 H13 H13 H H 0 -8.388 41.984 25.224 +2D6 H14 H14 H H 0 -7.841 40.736 24.399 +2D6 H15 H15 H H 0 -6.438 40.097 26.081 +2D6 H16 H16 H H 0 -7.374 42.105 27.867 +2D6 H17 H17 H H 0 -6.380 40.911 28.216 +2D6 H18 H18 H H 0 -8.110 39.348 28.150 +2D6 H19 H19 H H 0 -8.598 40.536 29.078 +2D6 H20 H20 H H 0 -9.876 41.453 27.335 +2D6 H21 H21 H H 0 -11.163 41.699 29.370 +2D6 H22 H22 H H 0 -12.827 41.805 30.966 +2D6 H23 H23 H H 0 -14.004 38.064 29.997 +2D6 H24 H24 H H 0 -12.336 37.952 28.396 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2D6 N4 N(C[6]C[6]2H)(CCO)(H) +2D6 C8 C(NC[6]H)(CCHH)(O) +2D6 O2 O(CCN) +2D6 C9 C(CHHS)(CNO)(H)2 +2D6 C10 C(SC[6a])(CCHH)(H)2 +2D6 S1 S(C[6a]N[6a]2)(CCHH) +2D6 C11 C[6a](N[6a]C[6a,6a])(N[6a]C[6a]H)(SC){1|O<1>,2|C<3>} +2D6 N2 N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]S)(H){2|C<3>} +2D6 C12 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|H<1>,1|N<2>,1|S<2>,2|C<3>} +2D6 O3 O(C[6a]C[6a,6a]N[6a]) +2D6 N3 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]S){2|H<1>,3|C<3>} +2D6 C13 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|C<3>,1|N<3>,1|O<1>,1|S<2>,2|H<1>} +2D6 C14 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){2|C<3>,3|H<1>} +2D6 C15 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<1>} +2D6 C16 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +2D6 C17 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +2D6 C18 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +2D6 C19 C[6](C[6]C[6]HH)(C[6]C[6]HO)(H)2{1|C<4>,1|N<3>,3|H<1>} +2D6 C20 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|O<2>,3|H<1>} +2D6 C21 C[6](C[6]C[6]HH)2(NCH)(H){1|C<4>,4|H<1>} +2D6 C22 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|O<2>,3|H<1>} +2D6 C23 C[6](C[6]C[6]HH)(C[6]C[6]HO)(H)2{1|C<4>,1|N<3>,3|H<1>} +2D6 C24 C[6](C[6]C[6]HH)2(OC[6a])(H){1|C<4>,4|H<1>} +2D6 O1 O(C[6a]C[6a]2)(C[6]C[6]2H) +2D6 C1 C[6a](C[6a]C[6a]H)2(OC[6]){1|C<3>,2|H<1>} +2D6 C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +2D6 C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +2D6 C4 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +2D6 C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +2D6 C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +2D6 C7 C(C[6a]C[6a]2)(N) +2D6 N1 N(CC[6a]) +2D6 H1 H(NC[6]C) +2D6 H2 H(CCCH) +2D6 H3 H(CCCH) +2D6 H4 H(CCHS) +2D6 H5 H(CCHS) +2D6 H6 H(N[6a]C[6a]2) +2D6 H7 H(C[6a]C[6a,6a]C[6a]) +2D6 H8 H(C[6a]C[6a]2) +2D6 H9 H(C[6a]C[6a]2) +2D6 H10 H(C[6a]C[6a,6a]C[6a]) +2D6 H11 H(C[6]C[6]2H) +2D6 H12 H(C[6]C[6]2H) +2D6 H13 H(C[6]C[6]2H) +2D6 H14 H(C[6]C[6]2H) +2D6 H15 H(C[6]C[6]2N) +2D6 H16 H(C[6]C[6]2H) +2D6 H17 H(C[6]C[6]2H) +2D6 H18 H(C[6]C[6]2H) +2D6 H19 H(C[6]C[6]2H) +2D6 H20 H(C[6]C[6]2O) +2D6 H21 H(C[6a]C[6a]2) +2D6 H22 H(C[6a]C[6a]2) +2D6 H23 H(C[6a]C[6a]2) +2D6 H24 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2D6 C19 C20 SINGLE n 1.532 0.0104 1.532 0.0104 -2D6 C20 C21 SINGLE n 1.518 0.0107 1.518 0.0107 -2D6 C19 C24 SINGLE n 1.512 0.0100 1.512 0.0100 -2D6 C8 O2 DOUBLE n 1.227 0.0100 1.227 0.0100 -2D6 C8 C9 SINGLE n 1.506 0.0190 1.506 0.0190 -2D6 N4 C8 SINGLE n 1.335 0.0100 1.335 0.0100 -2D6 C9 C10 SINGLE n 1.518 0.0100 1.518 0.0100 -2D6 N4 C21 SINGLE n 1.461 0.0100 1.461 0.0100 -2D6 C21 C22 SINGLE n 1.518 0.0107 1.518 0.0107 -2D6 C17 C18 DOUBLE y 1.363 0.0103 1.363 0.0103 -2D6 C16 C17 SINGLE y 1.403 0.0120 1.403 0.0120 -2D6 C24 O1 SINGLE n 1.471 0.0193 1.471 0.0193 -2D6 C23 C24 SINGLE n 1.512 0.0100 1.512 0.0100 -2D6 O1 C1 SINGLE n 1.362 0.0148 1.362 0.0148 -2D6 C13 C18 SINGLE y 1.410 0.0100 1.410 0.0100 -2D6 C15 C16 DOUBLE y 1.371 0.0100 1.371 0.0100 -2D6 C10 S1 SINGLE n 1.809 0.0191 1.809 0.0191 -2D6 C1 C6 SINGLE y 1.385 0.0110 1.385 0.0110 -2D6 C1 C2 DOUBLE y 1.385 0.0110 1.385 0.0110 -2D6 C5 C6 DOUBLE y 1.379 0.0100 1.379 0.0100 -2D6 N3 C13 SINGLE y 1.392 0.0100 1.392 0.0100 -2D6 C13 C14 DOUBLE y 1.419 0.0129 1.419 0.0129 -2D6 C22 C23 SINGLE n 1.532 0.0104 1.532 0.0104 -2D6 C11 N3 DOUBLE y 1.296 0.0121 1.296 0.0121 -2D6 C2 C3 SINGLE y 1.379 0.0100 1.379 0.0100 -2D6 C14 C15 SINGLE y 1.418 0.0111 1.418 0.0111 -2D6 C4 C5 SINGLE y 1.389 0.0100 1.389 0.0100 -2D6 C12 C14 SINGLE y 1.460 0.0100 1.460 0.0100 -2D6 C3 C4 DOUBLE y 1.389 0.0100 1.389 0.0100 -2D6 S1 C11 SINGLE n 1.772 0.0127 1.772 0.0127 -2D6 C11 N2 SINGLE y 1.365 0.0118 1.365 0.0118 -2D6 C4 C7 SINGLE n 1.441 0.0112 1.441 0.0112 -2D6 N2 C12 SINGLE y 1.377 0.0110 1.377 0.0110 -2D6 C12 O3 DOUBLE n 1.232 0.0104 1.232 0.0104 -2D6 C7 N1 TRIPLE n 1.149 0.0200 1.149 0.0200 -2D6 N4 H1 SINGLE n 1.016 0.0100 0.876 0.0200 -2D6 C9 H2 SINGLE n 1.089 0.0100 0.977 0.0200 -2D6 C9 H3 SINGLE n 1.089 0.0100 0.977 0.0200 -2D6 C10 H4 SINGLE n 1.089 0.0100 0.978 0.0151 -2D6 C10 H5 SINGLE n 1.089 0.0100 0.978 0.0151 -2D6 N2 H6 SINGLE n 1.016 0.0100 0.886 0.0200 -2D6 C15 H7 SINGLE n 1.082 0.0130 0.937 0.0161 -2D6 C16 H8 SINGLE n 1.082 0.0130 0.944 0.0184 -2D6 C17 H9 SINGLE n 1.082 0.0130 0.944 0.0200 -2D6 C18 H10 SINGLE n 1.082 0.0130 0.943 0.0197 -2D6 C19 H11 SINGLE n 1.089 0.0100 0.984 0.0118 -2D6 C19 H12 SINGLE n 1.089 0.0100 0.984 0.0118 -2D6 C20 H13 SINGLE n 1.089 0.0100 0.988 0.0140 -2D6 C20 H14 SINGLE n 1.089 0.0100 0.988 0.0140 -2D6 C21 H15 SINGLE n 1.089 0.0100 0.989 0.0155 -2D6 C22 H16 SINGLE n 1.089 0.0100 0.988 0.0140 -2D6 C22 H17 SINGLE n 1.089 0.0100 0.988 0.0140 -2D6 C23 H18 SINGLE n 1.089 0.0100 0.984 0.0118 -2D6 C23 H19 SINGLE n 1.089 0.0100 0.984 0.0118 -2D6 C24 H20 SINGLE n 1.089 0.0100 0.998 0.0100 -2D6 C2 H21 SINGLE n 1.082 0.0130 0.942 0.0129 -2D6 C3 H22 SINGLE n 1.082 0.0130 0.942 0.0184 -2D6 C5 H23 SINGLE n 1.082 0.0130 0.942 0.0184 -2D6 C6 H24 SINGLE n 1.082 0.0130 0.942 0.0129 +2D6 C19 C20 SINGLE n 1.527 0.0100 1.527 0.0100 +2D6 C20 C21 SINGLE n 1.521 0.0100 1.521 0.0100 +2D6 C19 C24 SINGLE n 1.511 0.0100 1.511 0.0100 +2D6 C8 O2 DOUBLE n 1.227 0.0138 1.227 0.0138 +2D6 C8 C9 SINGLE n 1.509 0.0108 1.509 0.0108 +2D6 N4 C8 SINGLE n 1.333 0.0115 1.333 0.0115 +2D6 C9 C10 SINGLE n 1.518 0.0100 1.518 0.0100 +2D6 N4 C21 SINGLE n 1.466 0.0100 1.466 0.0100 +2D6 C21 C22 SINGLE n 1.521 0.0100 1.521 0.0100 +2D6 C17 C18 DOUBLE y 1.364 0.0110 1.364 0.0110 +2D6 C16 C17 SINGLE y 1.403 0.0128 1.403 0.0128 +2D6 C24 O1 SINGLE n 1.479 0.0181 1.479 0.0181 +2D6 C23 C24 SINGLE n 1.511 0.0100 1.511 0.0100 +2D6 O1 C1 SINGLE n 1.349 0.0100 1.349 0.0100 +2D6 C13 C18 SINGLE y 1.410 0.0100 1.410 0.0100 +2D6 C15 C16 DOUBLE y 1.372 0.0100 1.372 0.0100 +2D6 C10 S1 SINGLE n 1.836 0.0200 1.836 0.0200 +2D6 C1 C6 SINGLE y 1.384 0.0100 1.384 0.0100 +2D6 C1 C2 DOUBLE y 1.384 0.0100 1.384 0.0100 +2D6 C5 C6 DOUBLE y 1.380 0.0100 1.380 0.0100 +2D6 N3 C13 SINGLE y 1.372 0.0103 1.372 0.0103 +2D6 C13 C14 DOUBLE y 1.397 0.0100 1.397 0.0100 +2D6 C22 C23 SINGLE n 1.527 0.0100 1.527 0.0100 +2D6 C11 N3 DOUBLE y 1.306 0.0188 1.306 0.0188 +2D6 C2 C3 SINGLE y 1.380 0.0100 1.380 0.0100 +2D6 C14 C15 SINGLE y 1.398 0.0100 1.398 0.0100 +2D6 C4 C5 SINGLE y 1.390 0.0100 1.390 0.0100 +2D6 C12 C14 SINGLE y 1.458 0.0100 1.458 0.0100 +2D6 C3 C4 DOUBLE y 1.390 0.0100 1.390 0.0100 +2D6 S1 C11 SINGLE n 1.751 0.0117 1.751 0.0117 +2D6 C11 N2 SINGLE y 1.365 0.0118 1.365 0.0118 +2D6 C4 C7 SINGLE n 1.440 0.0107 1.440 0.0107 +2D6 N2 C12 SINGLE y 1.373 0.0100 1.373 0.0100 +2D6 C12 O3 DOUBLE n 1.232 0.0104 1.232 0.0104 +2D6 C7 N1 TRIPLE n 1.143 0.0104 1.143 0.0104 +2D6 N4 H1 SINGLE n 1.013 0.0120 0.863 0.0200 +2D6 C9 H2 SINGLE n 1.092 0.0100 0.979 0.0179 +2D6 C9 H3 SINGLE n 1.092 0.0100 0.979 0.0179 +2D6 C10 H4 SINGLE n 1.092 0.0100 0.979 0.0200 +2D6 C10 H5 SINGLE n 1.092 0.0100 0.979 0.0200 +2D6 N2 H6 SINGLE n 1.013 0.0120 0.882 0.0200 +2D6 C15 H7 SINGLE n 1.085 0.0150 0.937 0.0139 +2D6 C16 H8 SINGLE n 1.085 0.0150 0.944 0.0200 +2D6 C17 H9 SINGLE n 1.085 0.0150 0.944 0.0200 +2D6 C18 H10 SINGLE n 1.085 0.0150 0.944 0.0200 +2D6 C19 H11 SINGLE n 1.092 0.0100 0.982 0.0120 +2D6 C19 H12 SINGLE n 1.092 0.0100 0.982 0.0120 +2D6 C20 H13 SINGLE n 1.092 0.0100 0.988 0.0163 +2D6 C20 H14 SINGLE n 1.092 0.0100 0.988 0.0163 +2D6 C21 H15 SINGLE n 1.092 0.0100 0.990 0.0145 +2D6 C22 H16 SINGLE n 1.092 0.0100 0.988 0.0163 +2D6 C22 H17 SINGLE n 1.092 0.0100 0.988 0.0163 +2D6 C23 H18 SINGLE n 1.092 0.0100 0.982 0.0120 +2D6 C23 H19 SINGLE n 1.092 0.0100 0.982 0.0120 +2D6 C24 H20 SINGLE n 1.092 0.0100 1.000 0.0100 +2D6 C2 H21 SINGLE n 1.085 0.0150 0.943 0.0166 +2D6 C3 H22 SINGLE n 1.085 0.0150 0.942 0.0182 +2D6 C5 H23 SINGLE n 1.085 0.0150 0.942 0.0182 +2D6 C6 H24 SINGLE n 1.085 0.0150 0.943 0.0166 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -153,109 +215,110 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2D6 C8 N4 C21 123.229 1.53 -2D6 C8 N4 H1 117.621 1.98 -2D6 C21 N4 H1 119.151 1.82 -2D6 O2 C8 C9 122.086 1.50 -2D6 O2 C8 N4 122.487 1.50 -2D6 C9 C8 N4 115.427 1.50 -2D6 C8 C9 C10 112.874 1.50 -2D6 C8 C9 H2 108.894 1.50 -2D6 C8 C9 H3 108.894 1.50 -2D6 C10 C9 H2 110.225 1.87 -2D6 C10 C9 H3 110.225 1.87 -2D6 H2 C9 H3 106.767 2.51 -2D6 C9 C10 S1 112.239 3.00 -2D6 C9 C10 H4 109.287 1.50 -2D6 C9 C10 H5 109.287 1.50 -2D6 S1 C10 H4 109.066 1.50 -2D6 S1 C10 H5 109.066 1.50 -2D6 H4 C10 H5 108.532 1.88 -2D6 C10 S1 C11 120.000 3.00 -2D6 N3 C11 S1 119.614 3.00 -2D6 N3 C11 N2 122.247 1.50 -2D6 S1 C11 N2 118.139 1.50 -2D6 C11 N2 C12 121.876 1.67 -2D6 C11 N2 H6 120.654 2.05 -2D6 C12 N2 H6 117.470 1.50 -2D6 C14 C12 N2 116.290 1.50 -2D6 C14 C12 O3 123.863 1.50 -2D6 N2 C12 O3 119.847 1.50 -2D6 C13 N3 C11 118.499 1.50 -2D6 C18 C13 N3 119.016 1.50 -2D6 C18 C13 C14 118.928 1.50 -2D6 N3 C13 C14 122.056 1.50 -2D6 C13 C14 C15 120.239 1.50 -2D6 C13 C14 C12 119.033 1.50 -2D6 C15 C14 C12 120.729 1.50 -2D6 C16 C15 C14 119.807 1.50 -2D6 C16 C15 H7 119.910 1.50 -2D6 C14 C15 H7 120.283 1.50 -2D6 C17 C16 C15 120.241 1.50 -2D6 C17 C16 H8 119.852 1.50 -2D6 C15 C16 H8 119.908 1.50 -2D6 C18 C17 C16 120.636 1.50 -2D6 C18 C17 H9 119.608 1.50 -2D6 C16 C17 H9 119.756 1.50 -2D6 C17 C18 C13 120.150 1.50 -2D6 C17 C18 H10 120.209 1.50 -2D6 C13 C18 H10 119.641 1.50 -2D6 C20 C19 C24 110.983 1.50 -2D6 C20 C19 H11 109.824 1.50 -2D6 C20 C19 H12 109.824 1.50 -2D6 C24 C19 H11 109.400 1.50 -2D6 C24 C19 H12 109.400 1.50 -2D6 H11 C19 H12 108.174 1.50 -2D6 C19 C20 C21 111.008 1.50 -2D6 C19 C20 H13 109.720 1.50 -2D6 C19 C20 H14 109.720 1.50 -2D6 C21 C20 H13 109.338 1.50 -2D6 C21 C20 H14 109.338 1.50 -2D6 H13 C20 H14 108.076 1.50 -2D6 C20 C21 N4 110.824 1.50 -2D6 C20 C21 C22 110.870 1.50 -2D6 C20 C21 H15 108.306 1.50 -2D6 N4 C21 C22 110.824 1.50 -2D6 N4 C21 H15 107.878 1.50 -2D6 C22 C21 H15 108.306 1.50 -2D6 C21 C22 C23 111.008 1.50 -2D6 C21 C22 H16 109.338 1.50 -2D6 C21 C22 H17 109.338 1.50 -2D6 C23 C22 H16 109.720 1.50 -2D6 C23 C22 H17 109.720 1.50 -2D6 H16 C22 H17 108.076 1.50 -2D6 C24 C23 C22 110.983 1.50 -2D6 C24 C23 H18 109.400 1.50 -2D6 C24 C23 H19 109.400 1.50 -2D6 C22 C23 H18 109.824 1.50 -2D6 C22 C23 H19 109.824 1.50 -2D6 H18 C23 H19 108.174 1.50 -2D6 C19 C24 O1 108.239 2.57 -2D6 C19 C24 C23 111.626 1.50 -2D6 C19 C24 H20 109.630 1.50 -2D6 O1 C24 C23 108.239 2.57 -2D6 O1 C24 H20 109.688 1.50 -2D6 C23 C24 H20 109.630 1.50 -2D6 C24 O1 C1 118.328 2.49 -2D6 O1 C1 C6 119.598 3.00 -2D6 O1 C1 C2 119.598 3.00 -2D6 C6 C1 C2 120.804 1.50 -2D6 C1 C2 C3 119.288 1.50 -2D6 C1 C2 H21 120.494 1.50 -2D6 C3 C2 H21 120.219 1.50 -2D6 C2 C3 C4 120.263 1.50 -2D6 C2 C3 H22 119.477 1.50 -2D6 C4 C3 H22 120.260 1.50 -2D6 C5 C4 C3 120.093 1.50 -2D6 C5 C4 C7 119.953 1.50 -2D6 C3 C4 C7 119.953 1.50 -2D6 C6 C5 C4 120.263 1.50 -2D6 C6 C5 H23 119.477 1.50 -2D6 C4 C5 H23 120.260 1.50 -2D6 C1 C6 C5 119.288 1.50 -2D6 C1 C6 H24 120.494 1.50 -2D6 C5 C6 H24 120.219 1.50 -2D6 C4 C7 N1 177.968 1.50 +2D6 C8 N4 C21 124.102 1.50 +2D6 C8 N4 H1 117.723 1.50 +2D6 C21 N4 H1 118.176 1.50 +2D6 O2 C8 C9 121.841 1.50 +2D6 O2 C8 N4 122.844 1.50 +2D6 C9 C8 N4 115.314 1.50 +2D6 C8 C9 C10 112.874 1.50 +2D6 C8 C9 H2 108.903 1.50 +2D6 C8 C9 H3 108.903 1.50 +2D6 C10 C9 H2 110.225 3.00 +2D6 C10 C9 H3 110.225 3.00 +2D6 H2 C9 H3 106.957 3.00 +2D6 C9 C10 S1 112.514 3.00 +2D6 C9 C10 H4 109.287 1.75 +2D6 C9 C10 H5 109.287 1.75 +2D6 S1 C10 H4 108.943 3.00 +2D6 S1 C10 H5 108.943 3.00 +2D6 H4 C10 H5 108.458 3.00 +2D6 C10 S1 C11 102.782 3.00 +2D6 N3 C11 S1 122.131 2.90 +2D6 N3 C11 N2 122.083 1.64 +2D6 S1 C11 N2 115.786 1.50 +2D6 C11 N2 C12 122.088 2.89 +2D6 C11 N2 H6 120.726 3.00 +2D6 C12 N2 H6 117.187 2.24 +2D6 C14 C12 N2 116.305 1.50 +2D6 C14 C12 O3 123.599 1.50 +2D6 N2 C12 O3 120.096 1.50 +2D6 C13 N3 C11 118.452 1.50 +2D6 C18 C13 N3 118.956 1.50 +2D6 C18 C13 C14 118.879 1.50 +2D6 N3 C13 C14 122.165 1.50 +2D6 C13 C14 C15 120.262 1.50 +2D6 C13 C14 C12 118.907 1.50 +2D6 C15 C14 C12 120.831 1.50 +2D6 C16 C15 C14 119.831 1.50 +2D6 C16 C15 H7 119.905 1.50 +2D6 C14 C15 H7 120.264 1.50 +2D6 C17 C16 C15 120.247 1.50 +2D6 C17 C16 H8 119.861 1.50 +2D6 C15 C16 H8 119.892 1.50 +2D6 C18 C17 C16 120.642 1.50 +2D6 C18 C17 H9 119.598 1.50 +2D6 C16 C17 H9 119.760 1.50 +2D6 C17 C18 C13 120.139 1.50 +2D6 C17 C18 H10 120.183 1.50 +2D6 C13 C18 H10 119.679 1.50 +2D6 C20 C19 C24 110.902 1.50 +2D6 C20 C19 H11 109.894 1.50 +2D6 C20 C19 H12 109.894 1.50 +2D6 C24 C19 H11 109.474 1.50 +2D6 C24 C19 H12 109.474 1.50 +2D6 H11 C19 H12 108.159 1.99 +2D6 C19 C20 C21 111.417 1.50 +2D6 C19 C20 H13 109.791 1.50 +2D6 C19 C20 H14 109.791 1.50 +2D6 C21 C20 H13 109.377 1.50 +2D6 C21 C20 H14 109.377 1.50 +2D6 H13 C20 H14 108.064 1.50 +2D6 C20 C21 N4 110.882 1.50 +2D6 C20 C21 C22 110.979 1.50 +2D6 C20 C21 H15 108.285 1.50 +2D6 N4 C21 C22 110.882 1.50 +2D6 N4 C21 H15 107.945 1.50 +2D6 C22 C21 H15 108.285 1.50 +2D6 C21 C22 C23 111.417 1.50 +2D6 C21 C22 H16 109.377 1.50 +2D6 C21 C22 H17 109.377 1.50 +2D6 C23 C22 H16 109.791 1.50 +2D6 C23 C22 H17 109.791 1.50 +2D6 H16 C22 H17 108.064 1.50 +2D6 C24 C23 C22 110.902 1.50 +2D6 C24 C23 H18 109.474 1.50 +2D6 C24 C23 H19 109.474 1.50 +2D6 C22 C23 H18 109.894 1.50 +2D6 C22 C23 H19 109.894 1.50 +2D6 H18 C23 H19 108.159 1.99 +2D6 C19 C24 O1 107.979 3.00 +2D6 C19 C24 C23 111.930 1.50 +2D6 C19 C24 H20 109.643 1.50 +2D6 O1 C24 C23 107.979 3.00 +2D6 O1 C24 H20 109.974 1.50 +2D6 C23 C24 H20 109.643 1.50 +2D6 C24 O1 C1 118.797 3.00 +2D6 O1 C1 C6 119.594 3.00 +2D6 O1 C1 C2 119.594 3.00 +2D6 C6 C1 C2 120.812 1.50 +2D6 C1 C2 C3 119.341 1.50 +2D6 C1 C2 H21 120.462 1.50 +2D6 C3 C2 H21 120.197 1.50 +2D6 C2 C3 C4 120.231 1.50 +2D6 C2 C3 H22 119.510 1.50 +2D6 C4 C3 H22 120.259 1.50 +2D6 C5 C4 C3 120.045 1.50 +2D6 C5 C4 C7 119.978 1.50 +2D6 C3 C4 C7 119.978 1.50 +2D6 C6 C5 C4 120.231 1.50 +2D6 C6 C5 H23 119.510 1.50 +2D6 C4 C5 H23 120.259 1.50 +2D6 C1 C6 C5 119.341 1.50 +2D6 C1 C6 H24 120.462 1.50 +2D6 C5 C6 H24 120.197 1.50 +2D6 C4 C7 N1 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -266,38 +329,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2D6 sp2_sp2_3 O2 C8 N4 C21 0.000 5.0 2 -2D6 sp2_sp3_8 C8 N4 C21 C20 120.000 10.0 6 -2D6 const_sp2_sp2_4 C18 C13 N3 C11 180.000 5.0 2 -2D6 const_sp2_sp2_5 C18 C13 C14 C15 0.000 5.0 2 -2D6 const_19 N3 C13 C18 C17 180.000 10.0 2 -2D6 const_33 C13 C14 C15 C16 0.000 10.0 2 -2D6 const_29 C14 C15 C16 C17 0.000 10.0 2 -2D6 const_25 C15 C16 C17 C18 0.000 10.0 2 -2D6 const_21 C16 C17 C18 C13 0.000 10.0 2 -2D6 sp3_sp3_1 C24 C19 C20 C21 60.000 10.0 3 -2D6 sp3_sp3_48 C20 C19 C24 O1 60.000 10.0 3 -2D6 sp3_sp3_12 C19 C20 C21 N4 180.000 10.0 3 -2D6 sp3_sp3_22 N4 C21 C22 C23 -60.000 10.0 3 -2D6 sp2_sp3_2 O2 C8 C9 C10 120.000 10.0 6 -2D6 sp3_sp3_28 C21 C22 C23 C24 -60.000 10.0 3 -2D6 sp3_sp3_38 C22 C23 C24 O1 180.000 10.0 3 -2D6 sp3_sp3_64 C19 C24 O1 C1 180.000 10.0 3 -2D6 sp2_sp2_5 C6 C1 O1 C24 180.000 5.0 2 -2D6 const_59 O1 C1 C2 C3 180.000 10.0 2 -2D6 const_39 O1 C1 C6 C5 180.000 10.0 2 -2D6 const_53 C1 C2 C3 C4 0.000 10.0 2 -2D6 const_50 C2 C3 C4 C7 180.000 10.0 2 -2D6 const_47 C7 C4 C5 C6 180.000 10.0 2 -2D6 other_tor_1 N1 C7 C4 C5 90.000 10.0 1 -2D6 const_41 C4 C5 C6 C1 0.000 10.0 2 -2D6 sp3_sp3_55 S1 C10 C9 C8 180.000 10.0 3 -2D6 sp3_sp3_67 C9 C10 S1 C11 180.000 10.0 3 -2D6 sp2_sp2_7 N3 C11 S1 C10 180.000 5.0 2 -2D6 const_sp2_sp2_2 S1 C11 N3 C13 180.000 5.0 2 -2D6 const_63 S1 C11 N2 C12 180.000 10.0 2 -2D6 const_15 O3 C12 N2 C11 180.000 10.0 2 -2D6 const_11 O3 C12 C14 C13 180.000 10.0 2 +2D6 sp2_sp2_1 O2 C8 N4 C21 0.000 5.0 2 +2D6 sp2_sp3_1 C8 N4 C21 C20 120.000 20.0 6 +2D6 const_0 C18 C13 N3 C11 180.000 0.0 1 +2D6 const_1 C18 C13 C14 C15 0.000 0.0 1 +2D6 const_2 N3 C13 C18 C17 180.000 0.0 1 +2D6 const_3 C13 C14 C15 C16 0.000 0.0 1 +2D6 const_4 C14 C15 C16 C17 0.000 0.0 1 +2D6 const_5 C15 C16 C17 C18 0.000 0.0 1 +2D6 const_6 C16 C17 C18 C13 0.000 0.0 1 +2D6 sp3_sp3_1 C24 C19 C20 C21 60.000 10.0 3 +2D6 sp3_sp3_2 C20 C19 C24 O1 60.000 10.0 3 +2D6 sp3_sp3_3 C19 C20 C21 N4 180.000 10.0 3 +2D6 sp3_sp3_4 N4 C21 C22 C23 -60.000 10.0 3 +2D6 sp2_sp3_2 O2 C8 C9 C10 120.000 20.0 6 +2D6 sp3_sp3_5 C21 C22 C23 C24 -60.000 10.0 3 +2D6 sp3_sp3_6 C22 C23 C24 O1 180.000 10.0 3 +2D6 sp2_sp3_3 C19 C24 O1 C1 180.000 20.0 3 +2D6 sp2_sp2_2 C6 C1 O1 C24 180.000 5.0 2 +2D6 const_7 O1 C1 C2 C3 180.000 0.0 1 +2D6 const_8 O1 C1 C6 C5 180.000 0.0 1 +2D6 const_9 C1 C2 C3 C4 0.000 0.0 1 +2D6 const_10 C2 C3 C4 C7 180.000 0.0 1 +2D6 const_11 C7 C4 C5 C6 180.000 0.0 1 +2D6 const_12 C4 C5 C6 C1 0.000 0.0 1 +2D6 sp3_sp3_7 S1 C10 C9 C8 180.000 10.0 3 +2D6 sp2_sp3_4 C9 C10 S1 C11 180.000 20.0 3 +2D6 sp2_sp2_3 N3 C11 S1 C10 180.000 5.0 2 +2D6 const_13 S1 C11 N3 C13 180.000 0.0 1 +2D6 const_14 S1 C11 N2 C12 180.000 0.0 1 +2D6 const_15 O3 C12 N2 C11 180.000 0.0 1 +2D6 const_16 O3 C12 C14 C13 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -306,69 +369,108 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -2D6 chir_1 C21 N4 C20 C22 both -2D6 chir_2 C24 O1 C19 C23 both +2D6 chir_1 C21 N4 C20 C22 both +2D6 chir_2 C24 O1 C19 C23 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2D6 plan-1 C11 0.020 -2D6 plan-1 C12 0.020 -2D6 plan-1 C13 0.020 -2D6 plan-1 C14 0.020 -2D6 plan-1 C15 0.020 -2D6 plan-1 C16 0.020 -2D6 plan-1 C17 0.020 -2D6 plan-1 C18 0.020 -2D6 plan-1 H10 0.020 -2D6 plan-1 H6 0.020 -2D6 plan-1 H7 0.020 -2D6 plan-1 H8 0.020 -2D6 plan-1 H9 0.020 -2D6 plan-1 N2 0.020 -2D6 plan-1 N3 0.020 -2D6 plan-1 O3 0.020 -2D6 plan-1 S1 0.020 -2D6 plan-2 C1 0.020 -2D6 plan-2 C2 0.020 -2D6 plan-2 C3 0.020 -2D6 plan-2 C4 0.020 -2D6 plan-2 C5 0.020 -2D6 plan-2 C6 0.020 -2D6 plan-2 C7 0.020 -2D6 plan-2 H21 0.020 -2D6 plan-2 H22 0.020 -2D6 plan-2 H23 0.020 -2D6 plan-2 H24 0.020 -2D6 plan-2 O1 0.020 -2D6 plan-3 C21 0.020 -2D6 plan-3 C8 0.020 -2D6 plan-3 H1 0.020 -2D6 plan-3 N4 0.020 -2D6 plan-4 C8 0.020 -2D6 plan-4 C9 0.020 -2D6 plan-4 N4 0.020 -2D6 plan-4 O2 0.020 +2D6 plan-1 C11 0.020 +2D6 plan-1 C12 0.020 +2D6 plan-1 C13 0.020 +2D6 plan-1 C14 0.020 +2D6 plan-1 C15 0.020 +2D6 plan-1 C18 0.020 +2D6 plan-1 H6 0.020 +2D6 plan-1 N2 0.020 +2D6 plan-1 N3 0.020 +2D6 plan-1 O3 0.020 +2D6 plan-1 S1 0.020 +2D6 plan-2 C12 0.020 +2D6 plan-2 C13 0.020 +2D6 plan-2 C14 0.020 +2D6 plan-2 C15 0.020 +2D6 plan-2 C16 0.020 +2D6 plan-2 C17 0.020 +2D6 plan-2 C18 0.020 +2D6 plan-2 H10 0.020 +2D6 plan-2 H7 0.020 +2D6 plan-2 H8 0.020 +2D6 plan-2 H9 0.020 +2D6 plan-2 N3 0.020 +2D6 plan-3 C1 0.020 +2D6 plan-3 C2 0.020 +2D6 plan-3 C3 0.020 +2D6 plan-3 C4 0.020 +2D6 plan-3 C5 0.020 +2D6 plan-3 C6 0.020 +2D6 plan-3 C7 0.020 +2D6 plan-3 H21 0.020 +2D6 plan-3 H22 0.020 +2D6 plan-3 H23 0.020 +2D6 plan-3 H24 0.020 +2D6 plan-3 O1 0.020 +2D6 plan-4 C21 0.020 +2D6 plan-4 C8 0.020 +2D6 plan-4 H1 0.020 +2D6 plan-4 N4 0.020 +2D6 plan-5 C8 0.020 +2D6 plan-5 C9 0.020 +2D6 plan-5 N4 0.020 +2D6 plan-5 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2D6 ring-1 C11 YES +2D6 ring-1 N2 YES +2D6 ring-1 C12 YES +2D6 ring-1 N3 YES +2D6 ring-1 C13 YES +2D6 ring-1 C14 YES +2D6 ring-2 C13 YES +2D6 ring-2 C14 YES +2D6 ring-2 C15 YES +2D6 ring-2 C16 YES +2D6 ring-2 C17 YES +2D6 ring-2 C18 YES +2D6 ring-3 C19 NO +2D6 ring-3 C20 NO +2D6 ring-3 C21 NO +2D6 ring-3 C22 NO +2D6 ring-3 C23 NO +2D6 ring-3 C24 NO +2D6 ring-4 C1 YES +2D6 ring-4 C2 YES +2D6 ring-4 C3 YES +2D6 ring-4 C4 YES +2D6 ring-4 C5 YES +2D6 ring-4 C6 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2D6 SMILES ACDLabs 12.01 N#Cc4ccc(OC3CCC(NC(=O)CCSC2=Nc1c(cccc1)C(=O)N2)CC3)cc4 -2D6 InChI InChI 1.03 InChI=1S/C24H24N4O3S/c25-15-16-5-9-18(10-6-16)31-19-11-7-17(8-12-19)26-22(29)13-14-32-24-27-21-4-2-1-3-20(21)23(30)28-24/h1-6,9-10,17,19H,7-8,11-14H2,(H,26,29)(H,27,28,30)/t17-,19- -2D6 InChIKey InChI 1.03 MCMCBDOVNWSRNM-UAPYVXQJSA-N -2D6 SMILES_CANONICAL CACTVS 3.385 O=C(CCSC1=Nc2ccccc2C(=O)N1)N[C@@H]3CC[C@H](CC3)Oc4ccc(cc4)C#N -2D6 SMILES CACTVS 3.385 O=C(CCSC1=Nc2ccccc2C(=O)N1)N[CH]3CC[CH](CC3)Oc4ccc(cc4)C#N -2D6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1ccc2c(c1)C(=O)NC(=N2)SCCC(=O)NC3CCC(CC3)Oc4ccc(cc4)C#N -2D6 SMILES "OpenEye OEToolkits" 1.7.6 c1ccc2c(c1)C(=O)NC(=N2)SCCC(=O)NC3CCC(CC3)Oc4ccc(cc4)C#N +2D6 SMILES ACDLabs 12.01 "N#Cc4ccc(OC3CCC(NC(=O)CCSC2=Nc1c(cccc1)C(=O)N2)CC3)cc4" +2D6 InChI InChI 1.03 "InChI=1S/C24H24N4O3S/c25-15-16-5-9-18(10-6-16)31-19-11-7-17(8-12-19)26-22(29)13-14-32-24-27-21-4-2-1-3-20(21)23(30)28-24/h1-6,9-10,17,19H,7-8,11-14H2,(H,26,29)(H,27,28,30)/t17-,19-" +2D6 InChIKey InChI 1.03 MCMCBDOVNWSRNM-UAPYVXQJSA-N +2D6 SMILES_CANONICAL CACTVS 3.385 "O=C(CCSC1=Nc2ccccc2C(=O)N1)N[C@@H]3CC[C@H](CC3)Oc4ccc(cc4)C#N" +2D6 SMILES CACTVS 3.385 "O=C(CCSC1=Nc2ccccc2C(=O)N1)N[CH]3CC[CH](CC3)Oc4ccc(cc4)C#N" +2D6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)NC(=N2)SCCC(=O)NC3CCC(CC3)Oc4ccc(cc4)C#N" +2D6 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)NC(=N2)SCCC(=O)NC3CCC(CC3)Oc4ccc(cc4)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2D6 acedrg 243 "dictionary generator" -2D6 acedrg_database 11 "data source" -2D6 rdkit 2017.03.2 "Chemoinformatics tool" -2D6 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2D6 acedrg 326 "dictionary generator" +2D6 acedrg_database 12 "data source" +2D6 rdkit 2023.03.3 "Chemoinformatics tool" +2D6 servalcat 0.4.120 'optimization tool' diff --git a/2/2EJ.cif b/2/2EJ.cif index 5c5447165..232ef2a1c 100644 --- a/2/2EJ.cif +++ b/2/2EJ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,112 +7,160 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2EJ 2EJ 1-{3-[(3-ethynylbenzyl)amino]propyl}-3-thiophen-3-ylurea NON-POLYMER 41 22 . -# +2EJ 2EJ "1-{3-[(3-ethynylbenzyl)amino]propyl}-3-thiophen-3-ylurea" NON-POLYMER 41 22 . + data_comp_2EJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2EJ O O O 0 -45.611 14.103 12.970 -2EJ C C C 0 -44.418 14.262 12.680 -2EJ N2 N NH1 0 -43.715 15.397 13.054 -2EJ C13 C CR5 0 -43.797 16.040 14.303 -2EJ C16 C CR15 0 -43.727 17.450 14.450 -2EJ C15 C CR15 0 -43.830 17.826 15.753 -2EJ S S S2 0 -44.007 16.512 16.764 -2EJ C14 C CR15 0 -43.955 15.391 15.536 -2EJ N N NH1 0 -43.705 13.361 11.970 -2EJ C1 C CH2 0 -44.294 12.135 11.447 -2EJ C2 C CH2 0 -43.409 11.466 10.413 -2EJ C3 C CH2 0 -43.250 12.281 9.149 -2EJ N1 N NT1 0 -42.385 11.611 8.172 -2EJ C4 C CH2 0 -42.193 12.353 6.933 -2EJ C5 C CR6 0 -41.222 13.501 7.075 -2EJ C10 C CR16 0 -39.856 13.262 7.147 -2EJ C9 C CR6 0 -38.941 14.314 7.279 -2EJ C11 C CSP 0 -37.526 14.048 7.354 -2EJ C12 C CSP 0 -36.378 13.808 7.460 -2EJ C8 C CR16 0 -39.425 15.624 7.337 -2EJ C7 C CR16 0 -40.783 15.866 7.265 -2EJ C6 C CR16 0 -41.677 14.813 7.135 -2EJ H1 H H 0 -43.178 15.748 12.450 -2EJ H2 H H 0 -43.621 18.049 13.730 -2EJ H3 H H 0 -43.810 18.704 16.094 -2EJ H4 H H 0 -44.027 14.467 15.703 -2EJ H5 H H 0 -42.858 13.517 11.826 -2EJ H6 H H 0 -45.163 12.342 11.040 -2EJ H7 H H 0 -44.452 11.513 12.189 -2EJ H8 H H 0 -43.790 10.594 10.184 -2EJ H9 H H 0 -42.525 11.310 10.804 -2EJ H10 H H 0 -42.867 13.155 9.372 -2EJ H11 H H 0 -44.130 12.431 8.745 -2EJ H12 H H 0 -41.592 11.419 8.531 -2EJ H14 H H 0 -43.060 12.699 6.630 -2EJ H15 H H 0 -41.860 11.738 6.245 -2EJ H16 H H 0 -39.542 12.373 7.107 -2EJ H17 H H 0 -35.459 13.634 7.552 -2EJ H18 H H 0 -38.824 16.343 7.426 -2EJ H19 H H 0 -41.102 16.747 7.305 -2EJ H20 H H 0 -42.603 14.990 7.087 +2EJ O O O O 0 -45.056 13.370 13.773 +2EJ C C C C 0 -44.265 13.964 13.052 +2EJ N2 N2 N NH1 0 -43.796 15.244 13.356 +2EJ C13 C13 C CR5 0 -44.084 16.104 14.439 +2EJ C16 C16 C CR15 0 -43.470 17.401 14.570 +2EJ C15 C15 C CR15 0 -43.883 18.080 15.693 +2EJ S S S S2 0 -44.987 17.178 16.574 +2EJ C14 C14 C CR15 0 -44.939 15.872 15.488 +2EJ N N N NH1 0 -43.767 13.424 11.906 +2EJ C1 C1 C CH2 0 -44.089 12.063 11.452 +2EJ C2 C2 C CH2 0 -43.144 11.519 10.378 +2EJ C3 C3 C CH2 0 -43.376 12.047 8.969 +2EJ N1 N1 N N31 0 -42.397 11.492 7.993 +2EJ C4 C4 C CH2 0 -42.128 12.334 6.788 +2EJ C5 C5 C CR6 0 -41.192 13.499 7.039 +2EJ C10 C10 C CR16 0 -39.854 13.280 7.299 +2EJ C9 C9 C CR6 0 -38.980 14.341 7.533 +2EJ C11 C11 C CSP 0 -37.588 14.086 7.808 +2EJ C12 C12 C CSP 0 -36.454 13.877 8.036 +2EJ C8 C8 C CR16 0 -39.468 15.643 7.497 +2EJ C7 C7 C CR16 0 -40.803 15.869 7.234 +2EJ C6 C6 C CR16 0 -41.659 14.805 7.006 +2EJ H1 H1 H H 0 -43.230 15.590 12.802 +2EJ H2 H2 H H 0 -42.849 17.761 13.960 +2EJ H3 H3 H H 0 -43.579 18.938 15.926 +2EJ H4 H4 H H 0 -45.448 15.096 15.612 +2EJ H5 H5 H H 0 -43.240 13.917 11.413 +2EJ H6 H6 H H 0 -44.063 11.461 12.224 +2EJ H7 H7 H H 0 -45.007 12.053 11.111 +2EJ H8 H8 H H 0 -42.221 11.727 10.642 +2EJ H9 H9 H H 0 -43.219 10.540 10.362 +2EJ H10 H10 H H 0 -44.281 11.809 8.681 +2EJ H11 H11 H H 0 -43.314 13.026 8.979 +2EJ H12 H12 H H 0 -41.628 11.305 8.400 +2EJ H14 H14 H H 0 -41.731 11.761 6.094 +2EJ H15 H15 H H 0 -42.982 12.672 6.435 +2EJ H16 H16 H H 0 -39.529 12.393 7.325 +2EJ H17 H17 H H 0 -35.545 13.709 8.220 +2EJ H18 H18 H H 0 -38.888 16.370 7.652 +2EJ H19 H19 H H 0 -41.133 16.747 7.209 +2EJ H20 H20 H H 0 -42.571 14.971 6.826 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2EJ O O(CNN) +2EJ C C(NC[5a]H)(NCH)(O) +2EJ N2 N(C[5a]C[5a]2)(CNO)(H) +2EJ C13 C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(NCH){1|H<1>} +2EJ C16 C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H){1|H<1>} +2EJ C15 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|N<3>} +2EJ S S[5a](C[5a]C[5a]H)2{1|H<1>,1|N<3>} +2EJ C14 C[5a](C[5a]C[5a]N)(S[5a]C[5a])(H){2|H<1>} +2EJ N N(CCHH)(CNO)(H) +2EJ C1 C(CCHH)(NCH)(H)2 +2EJ C2 C(CHHN)2(H)2 +2EJ C3 C(CCHH)(NCH)(H)2 +2EJ N1 N(CC[6a]HH)(CCHH)(H) +2EJ C4 C(C[6a]C[6a]2)(NCH)(H)2 +2EJ C5 C[6a](C[6a]C[6a]H)2(CHHN){1|C<2>,1|C<3>,1|H<1>} +2EJ C10 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +2EJ C9 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|C<4>,1|H<1>} +2EJ C11 C(C[6a]C[6a]2)(CH) +2EJ C12 C(CC[6a])(H) +2EJ C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +2EJ C7 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|C<4>} +2EJ C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +2EJ H1 H(NC[5a]C) +2EJ H2 H(C[5a]C[5a]2) +2EJ H3 H(C[5a]C[5a]S[5a]) +2EJ H4 H(C[5a]C[5a]S[5a]) +2EJ H5 H(NCC) +2EJ H6 H(CCHN) +2EJ H7 H(CCHN) +2EJ H8 H(CCCH) +2EJ H9 H(CCCH) +2EJ H10 H(CCHN) +2EJ H11 H(CCHN) +2EJ H12 H(NCC) +2EJ H14 H(CC[6a]HN) +2EJ H15 H(CC[6a]HN) +2EJ H16 H(C[6a]C[6a]2) +2EJ H17 H(CC) +2EJ H18 H(C[6a]C[6a]2) +2EJ H19 H(C[6a]C[6a]2) +2EJ H20 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2EJ C4 C5 SINGLE n 1.509 0.0100 1.509 0.0100 -2EJ N1 C4 SINGLE n 1.454 0.0100 1.454 0.0100 -2EJ C7 C6 DOUBLE y 1.383 0.0105 1.383 0.0105 -2EJ C5 C6 SINGLE y 1.386 0.0100 1.386 0.0100 -2EJ C8 C7 SINGLE y 1.377 0.0109 1.377 0.0109 -2EJ C5 C10 DOUBLE y 1.385 0.0100 1.385 0.0100 -2EJ C9 C8 DOUBLE y 1.395 0.0100 1.395 0.0100 -2EJ C10 C9 SINGLE y 1.396 0.0119 1.396 0.0119 -2EJ C9 C11 SINGLE n 1.442 0.0134 1.442 0.0134 -2EJ C11 C12 TRIPLE n 1.177 0.0147 1.177 0.0147 -2EJ C3 N1 SINGLE n 1.465 0.0107 1.465 0.0107 -2EJ C2 C3 SINGLE n 1.512 0.0200 1.512 0.0200 -2EJ C1 C2 SINGLE n 1.517 0.0117 1.517 0.0117 -2EJ N C1 SINGLE n 1.453 0.0133 1.453 0.0133 -2EJ C N SINGLE n 1.344 0.0130 1.344 0.0130 -2EJ O C DOUBLE n 1.235 0.0158 1.235 0.0158 -2EJ C N2 SINGLE n 1.379 0.0200 1.379 0.0200 -2EJ N2 C13 SINGLE n 1.406 0.0100 1.406 0.0100 -2EJ C13 C14 DOUBLE y 1.389 0.0200 1.389 0.0200 -2EJ C13 C16 SINGLE y 1.379 0.0200 1.379 0.0200 -2EJ S C14 SINGLE y 1.695 0.0200 1.695 0.0200 -2EJ C16 C15 DOUBLE y 1.343 0.0200 1.343 0.0200 -2EJ C15 S SINGLE y 1.695 0.0200 1.695 0.0200 -2EJ N2 H1 SINGLE n 1.016 0.0100 0.881 0.0200 -2EJ C16 H2 SINGLE n 1.082 0.0130 0.942 0.0153 -2EJ C15 H3 SINGLE n 1.082 0.0130 0.942 0.0200 -2EJ C14 H4 SINGLE n 1.082 0.0130 0.942 0.0200 -2EJ N H5 SINGLE n 1.016 0.0100 0.872 0.0200 -2EJ C1 H6 SINGLE n 1.089 0.0100 0.981 0.0152 -2EJ C1 H7 SINGLE n 1.089 0.0100 0.981 0.0152 -2EJ C2 H8 SINGLE n 1.089 0.0100 0.979 0.0161 -2EJ C2 H9 SINGLE n 1.089 0.0100 0.979 0.0161 -2EJ C3 H10 SINGLE n 1.089 0.0100 0.980 0.0143 -2EJ C3 H11 SINGLE n 1.089 0.0100 0.980 0.0143 -2EJ N1 H12 SINGLE n 1.036 0.0160 0.890 0.0200 -2EJ C4 H14 SINGLE n 1.089 0.0100 0.981 0.0172 -2EJ C4 H15 SINGLE n 1.089 0.0100 0.981 0.0172 -2EJ C10 H16 SINGLE n 1.082 0.0130 0.944 0.0123 -2EJ C12 H17 SINGLE n 1.048 0.0100 0.940 0.0200 -2EJ C8 H18 SINGLE n 1.082 0.0130 0.941 0.0168 -2EJ C7 H19 SINGLE n 1.082 0.0130 0.938 0.0101 -2EJ C6 H20 SINGLE n 1.082 0.0130 0.944 0.0174 +2EJ C4 C5 SINGLE n 1.511 0.0100 1.511 0.0100 +2EJ N1 C4 SINGLE n 1.471 0.0194 1.471 0.0194 +2EJ C7 C6 DOUBLE y 1.383 0.0130 1.383 0.0130 +2EJ C5 C6 SINGLE y 1.382 0.0157 1.382 0.0157 +2EJ C8 C7 SINGLE y 1.380 0.0112 1.380 0.0112 +2EJ C5 C10 DOUBLE y 1.379 0.0109 1.379 0.0109 +2EJ C9 C8 DOUBLE y 1.392 0.0100 1.392 0.0100 +2EJ C10 C9 SINGLE y 1.395 0.0100 1.395 0.0100 +2EJ C9 C11 SINGLE n 1.442 0.0154 1.442 0.0154 +2EJ C11 C12 TRIPLE n 1.175 0.0200 1.175 0.0200 +2EJ C3 N1 SINGLE n 1.471 0.0156 1.471 0.0156 +2EJ C2 C3 SINGLE n 1.518 0.0100 1.518 0.0100 +2EJ C1 C2 SINGLE n 1.518 0.0195 1.518 0.0195 +2EJ N C1 SINGLE n 1.465 0.0100 1.465 0.0100 +2EJ C N SINGLE n 1.328 0.0200 1.328 0.0200 +2EJ O C DOUBLE n 1.219 0.0160 1.219 0.0160 +2EJ C N2 SINGLE n 1.371 0.0180 1.371 0.0180 +2EJ N2 C13 SINGLE n 1.408 0.0100 1.408 0.0100 +2EJ C13 C14 DOUBLE y 1.366 0.0118 1.366 0.0118 +2EJ C13 C16 SINGLE y 1.425 0.0200 1.425 0.0200 +2EJ S C14 SINGLE y 1.702 0.0149 1.702 0.0149 +2EJ C16 C15 DOUBLE y 1.379 0.0200 1.379 0.0200 +2EJ C15 S SINGLE y 1.692 0.0200 1.692 0.0200 +2EJ N2 H1 SINGLE n 1.013 0.0120 0.863 0.0200 +2EJ C16 H2 SINGLE n 1.085 0.0150 0.942 0.0104 +2EJ C15 H3 SINGLE n 1.085 0.0150 0.940 0.0109 +2EJ C14 H4 SINGLE n 1.085 0.0150 0.939 0.0200 +2EJ N H5 SINGLE n 1.013 0.0120 0.871 0.0200 +2EJ C1 H6 SINGLE n 1.092 0.0100 0.979 0.0175 +2EJ C1 H7 SINGLE n 1.092 0.0100 0.979 0.0175 +2EJ C2 H8 SINGLE n 1.092 0.0100 0.982 0.0161 +2EJ C2 H9 SINGLE n 1.092 0.0100 0.982 0.0161 +2EJ C3 H10 SINGLE n 1.092 0.0100 0.979 0.0178 +2EJ C3 H11 SINGLE n 1.092 0.0100 0.979 0.0178 +2EJ N1 H12 SINGLE n 1.018 0.0520 0.885 0.0200 +2EJ C4 H14 SINGLE n 1.092 0.0100 0.983 0.0132 +2EJ C4 H15 SINGLE n 1.092 0.0100 0.983 0.0132 +2EJ C10 H16 SINGLE n 1.085 0.0150 0.945 0.0132 +2EJ C12 H17 SINGLE n 1.044 0.0220 0.943 0.0200 +2EJ C8 H18 SINGLE n 1.085 0.0150 0.943 0.0163 +2EJ C7 H19 SINGLE n 1.085 0.0150 0.938 0.0100 +2EJ C6 H20 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -121,75 +168,76 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2EJ N C O 122.798 1.50 -2EJ N C N2 114.635 2.00 -2EJ O C N2 122.567 1.50 -2EJ C N2 C13 125.211 2.23 -2EJ C N2 H1 116.706 1.50 -2EJ C13 N2 H1 118.083 2.72 -2EJ N2 C13 C14 126.869 2.73 -2EJ N2 C13 C16 126.182 3.00 -2EJ C14 C13 C16 106.949 1.50 -2EJ C13 C16 C15 107.668 1.50 -2EJ C13 C16 H2 125.962 1.50 -2EJ C15 C16 H2 126.370 1.50 -2EJ C16 C15 S 108.461 3.00 -2EJ C16 C15 H3 128.397 2.40 -2EJ S C15 H3 123.142 3.00 -2EJ C14 S C15 108.461 3.00 -2EJ C13 C14 S 108.461 3.00 -2EJ C13 C14 H4 128.965 3.00 -2EJ S C14 H4 122.574 3.00 -2EJ C1 N C 121.878 1.50 -2EJ C1 N H5 119.346 1.50 -2EJ C N H5 118.775 1.50 -2EJ C2 C1 N 112.314 1.66 -2EJ C2 C1 H6 109.350 1.50 -2EJ C2 C1 H7 109.350 1.50 -2EJ N C1 H6 109.194 1.50 -2EJ N C1 H7 109.194 1.50 -2EJ H6 C1 H7 107.877 1.50 -2EJ C3 C2 C1 113.258 1.75 -2EJ C3 C2 H8 108.958 1.50 -2EJ C3 C2 H9 108.958 1.50 -2EJ C1 C2 H8 108.958 1.50 -2EJ C1 C2 H9 108.958 1.50 -2EJ H8 C2 H9 107.594 1.73 -2EJ N1 C3 C2 111.754 2.01 -2EJ N1 C3 H10 108.882 1.50 -2EJ N1 C3 H11 108.882 1.50 -2EJ C2 C3 H10 109.350 1.50 -2EJ C2 C3 H11 109.350 1.50 -2EJ H10 C3 H11 107.877 1.50 -2EJ C4 N1 C3 113.568 1.50 -2EJ C4 N1 H12 107.963 3.00 -2EJ C3 N1 H12 110.028 3.00 -2EJ C5 C4 N1 112.480 1.50 -2EJ C5 C4 H14 109.073 1.50 -2EJ C5 C4 H15 109.073 1.50 -2EJ N1 C4 H14 108.965 1.50 -2EJ N1 C4 H15 108.965 1.50 -2EJ H14 C4 H15 107.860 1.50 -2EJ C4 C5 C6 120.693 1.50 -2EJ C4 C5 C10 120.554 1.50 -2EJ C6 C5 C10 118.753 1.50 -2EJ C5 C10 C9 121.291 1.50 -2EJ C5 C10 H16 119.149 1.50 -2EJ C9 C10 H16 119.567 1.50 -2EJ C8 C9 C10 119.013 1.50 -2EJ C8 C9 C11 120.567 1.50 -2EJ C10 C9 C11 120.419 1.50 -2EJ C9 C11 C12 178.059 1.50 -2EJ C11 C12 H17 178.126 3.00 -2EJ C7 C8 C9 120.271 1.50 -2EJ C7 C8 H18 119.836 1.50 -2EJ C9 C8 H18 119.893 1.50 -2EJ C6 C7 C8 120.192 1.50 -2EJ C6 C7 H19 119.907 1.50 -2EJ C8 C7 H19 119.907 1.50 -2EJ C7 C6 C5 120.468 1.50 -2EJ C7 C6 H20 119.803 1.50 -2EJ C5 C6 H20 119.730 1.50 +2EJ N C O 123.197 2.12 +2EJ N C N2 114.477 1.50 +2EJ O C N2 122.326 1.78 +2EJ C N2 C13 124.408 3.00 +2EJ C N2 H1 118.111 3.00 +2EJ C13 N2 H1 117.480 3.00 +2EJ N2 C13 C14 127.287 3.00 +2EJ N2 C13 C16 124.178 1.50 +2EJ C14 C13 C16 108.535 3.00 +2EJ C13 C16 C15 111.817 1.50 +2EJ C13 C16 H2 125.123 1.75 +2EJ C15 C16 H2 123.060 1.50 +2EJ C16 C15 S 111.633 1.50 +2EJ C16 C15 H3 123.592 1.50 +2EJ S C15 H3 124.775 2.00 +2EJ C14 S C15 97.203 3.00 +2EJ C13 C14 S 110.813 1.50 +2EJ C13 C14 H4 125.262 3.00 +2EJ S C14 H4 123.925 2.49 +2EJ C1 N C 121.962 2.01 +2EJ C1 N H5 119.277 1.53 +2EJ C N H5 118.761 2.72 +2EJ C2 C1 N 112.747 2.44 +2EJ C2 C1 H6 109.341 1.50 +2EJ C2 C1 H7 109.341 1.50 +2EJ N C1 H6 109.180 1.50 +2EJ N C1 H7 109.180 1.50 +2EJ H6 C1 H7 107.932 1.94 +2EJ C3 C2 C1 113.297 3.00 +2EJ C3 C2 H8 108.968 1.50 +2EJ C3 C2 H9 108.968 1.50 +2EJ C1 C2 H8 108.968 1.50 +2EJ C1 C2 H9 108.968 1.50 +2EJ H8 C2 H9 107.601 2.35 +2EJ N1 C3 C2 110.937 1.50 +2EJ N1 C3 H10 109.163 1.50 +2EJ N1 C3 H11 109.163 1.50 +2EJ C2 C3 H10 109.341 1.50 +2EJ C2 C3 H11 109.341 1.50 +2EJ H10 C3 H11 107.932 1.94 +2EJ C4 N1 C3 113.631 1.63 +2EJ C4 N1 H12 109.678 3.00 +2EJ C3 N1 H12 106.926 3.00 +2EJ C5 C4 N1 112.779 2.41 +2EJ C5 C4 H14 109.042 1.50 +2EJ C5 C4 H15 109.042 1.50 +2EJ N1 C4 H14 108.872 1.50 +2EJ N1 C4 H15 108.872 1.50 +2EJ H14 C4 H15 107.905 1.50 +2EJ C4 C5 C6 120.401 1.67 +2EJ C4 C5 C10 120.786 1.50 +2EJ C6 C5 C10 118.814 1.50 +2EJ C5 C10 C9 121.069 1.50 +2EJ C5 C10 H16 119.278 1.50 +2EJ C9 C10 H16 119.653 1.50 +2EJ C8 C9 C10 119.325 1.50 +2EJ C8 C9 C11 120.520 1.50 +2EJ C10 C9 C11 120.155 1.50 +2EJ C9 C11 C12 180.000 3.00 +2EJ C11 C12 H17 180.000 3.00 +2EJ C7 C8 C9 120.113 1.50 +2EJ C7 C8 H18 119.923 1.50 +2EJ C9 C8 H18 119.964 1.50 +2EJ C6 C7 C8 120.214 1.50 +2EJ C6 C7 H19 119.890 1.50 +2EJ C8 C7 H19 119.890 1.50 +2EJ C7 C6 C5 120.471 1.50 +2EJ C7 C6 H20 119.802 1.50 +2EJ C5 C6 H20 119.727 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -200,28 +248,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2EJ sp3_sp3_13 C1 C2 C3 N1 180.000 10.0 3 -2EJ sp3_sp3_7 C2 C3 N1 C4 180.000 10.0 3 -2EJ sp3_sp3_2 C5 C4 N1 C3 -60.000 10.0 3 -2EJ sp2_sp3_2 C6 C5 C4 N1 -90.000 10.0 6 -2EJ const_34 C9 C10 C5 C4 180.000 10.0 2 -2EJ const_sp2_sp2_3 C4 C5 C6 C7 180.000 5.0 2 -2EJ const_18 C5 C10 C9 C11 180.000 10.0 2 -2EJ other_tor_1 C12 C11 C9 C8 90.000 10.0 1 -2EJ const_14 C7 C8 C9 C11 180.000 10.0 2 -2EJ other_tor_3 C9 C11 C12 H17 180.000 10.0 1 -2EJ const_sp2_sp2_9 C6 C7 C8 C9 0.000 5.0 2 -2EJ sp2_sp2_5 N C N2 C13 180.000 5.0 2 -2EJ sp2_sp2_3 O C N C1 0.000 5.0 2 -2EJ const_sp2_sp2_5 C5 C6 C7 C8 0.000 5.0 2 -2EJ sp2_sp2_9 C14 C13 N2 C 180.000 5.0 2 -2EJ const_39 N2 C13 C16 C15 180.000 10.0 2 -2EJ const_23 N2 C13 C14 S 180.000 10.0 2 -2EJ const_29 S C15 C16 C13 0.000 10.0 2 -2EJ const_27 C16 C15 S C14 0.000 10.0 2 -2EJ const_25 C13 C14 S C15 0.000 10.0 2 -2EJ sp2_sp3_8 C N C1 C2 120.000 10.0 6 -2EJ sp3_sp3_22 N C1 C2 C3 180.000 10.0 3 +2EJ sp3_sp3_1 C1 C2 C3 N1 180.000 10.0 3 +2EJ sp3_sp3_2 C2 C3 N1 C4 180.000 10.0 3 +2EJ sp3_sp3_3 C5 C4 N1 C3 -60.000 10.0 3 +2EJ sp2_sp3_1 C6 C5 C4 N1 -90.000 20.0 6 +2EJ const_0 C9 C10 C5 C4 180.000 0.0 1 +2EJ const_1 C4 C5 C6 C7 180.000 0.0 1 +2EJ const_2 C5 C10 C9 C11 180.000 0.0 1 +2EJ const_3 C7 C8 C9 C11 180.000 0.0 1 +2EJ const_4 C6 C7 C8 C9 0.000 0.0 1 +2EJ sp2_sp2_1 N C N2 C13 180.000 5.0 2 +2EJ sp2_sp2_2 O C N C1 0.000 5.0 2 +2EJ const_5 C5 C6 C7 C8 0.000 0.0 1 +2EJ sp2_sp2_3 C14 C13 N2 C 180.000 5.0 2 +2EJ const_6 N2 C13 C16 C15 180.000 0.0 1 +2EJ const_7 N2 C13 C14 S 180.000 0.0 1 +2EJ const_8 S C15 C16 C13 0.000 0.0 1 +2EJ const_9 C16 C15 S C14 0.000 0.0 1 +2EJ const_10 C13 C14 S C15 0.000 0.0 1 +2EJ sp2_sp3_2 C N C1 C2 120.000 20.0 6 +2EJ sp3_sp3_4 N C1 C2 C3 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -230,64 +277,84 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -2EJ chir_1 N1 C4 C3 H12 both +2EJ chir_1 N1 C4 C3 H12 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2EJ plan-1 C10 0.020 -2EJ plan-1 C11 0.020 -2EJ plan-1 C4 0.020 -2EJ plan-1 C5 0.020 -2EJ plan-1 C6 0.020 -2EJ plan-1 C7 0.020 -2EJ plan-1 C8 0.020 -2EJ plan-1 C9 0.020 -2EJ plan-1 H16 0.020 -2EJ plan-1 H18 0.020 -2EJ plan-1 H19 0.020 -2EJ plan-1 H20 0.020 -2EJ plan-2 C13 0.020 -2EJ plan-2 C14 0.020 -2EJ plan-2 C15 0.020 -2EJ plan-2 C16 0.020 -2EJ plan-2 H2 0.020 -2EJ plan-2 H3 0.020 -2EJ plan-2 H4 0.020 -2EJ plan-2 N2 0.020 -2EJ plan-2 S 0.020 -2EJ plan-3 C 0.020 -2EJ plan-3 N 0.020 -2EJ plan-3 N2 0.020 -2EJ plan-3 O 0.020 -2EJ plan-4 C 0.020 -2EJ plan-4 C13 0.020 -2EJ plan-4 H1 0.020 -2EJ plan-4 N2 0.020 -2EJ plan-5 C 0.020 -2EJ plan-5 C1 0.020 -2EJ plan-5 H5 0.020 -2EJ plan-5 N 0.020 +2EJ plan-1 C10 0.020 +2EJ plan-1 C11 0.020 +2EJ plan-1 C4 0.020 +2EJ plan-1 C5 0.020 +2EJ plan-1 C6 0.020 +2EJ plan-1 C7 0.020 +2EJ plan-1 C8 0.020 +2EJ plan-1 C9 0.020 +2EJ plan-1 H16 0.020 +2EJ plan-1 H18 0.020 +2EJ plan-1 H19 0.020 +2EJ plan-1 H20 0.020 +2EJ plan-2 C13 0.020 +2EJ plan-2 C14 0.020 +2EJ plan-2 C15 0.020 +2EJ plan-2 C16 0.020 +2EJ plan-2 H2 0.020 +2EJ plan-2 H3 0.020 +2EJ plan-2 H4 0.020 +2EJ plan-2 N2 0.020 +2EJ plan-2 S 0.020 +2EJ plan-3 C 0.020 +2EJ plan-3 N 0.020 +2EJ plan-3 N2 0.020 +2EJ plan-3 O 0.020 +2EJ plan-4 C 0.020 +2EJ plan-4 C13 0.020 +2EJ plan-4 H1 0.020 +2EJ plan-4 N2 0.020 +2EJ plan-5 C 0.020 +2EJ plan-5 C1 0.020 +2EJ plan-5 H5 0.020 +2EJ plan-5 N 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2EJ ring-1 C5 YES +2EJ ring-1 C10 YES +2EJ ring-1 C9 YES +2EJ ring-1 C8 YES +2EJ ring-1 C7 YES +2EJ ring-1 C6 YES +2EJ ring-2 C13 YES +2EJ ring-2 C16 YES +2EJ ring-2 C15 YES +2EJ ring-2 S YES +2EJ ring-2 C14 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2EJ SMILES ACDLabs 12.01 O=C(NCCCNCc1cccc(C#C)c1)Nc2ccsc2 -2EJ InChI InChI 1.03 InChI=1S/C17H19N3OS/c1-2-14-5-3-6-15(11-14)12-18-8-4-9-19-17(21)20-16-7-10-22-13-16/h1,3,5-7,10-11,13,18H,4,8-9,12H2,(H2,19,20,21) -2EJ InChIKey InChI 1.03 NIXVRUOYNFTKQD-UHFFFAOYSA-N -2EJ SMILES_CANONICAL CACTVS 3.385 O=C(NCCCNCc1cccc(c1)C#C)Nc2cscc2 -2EJ SMILES CACTVS 3.385 O=C(NCCCNCc1cccc(c1)C#C)Nc2cscc2 -2EJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C#Cc1cccc(c1)CNCCCNC(=O)Nc2ccsc2 -2EJ SMILES "OpenEye OEToolkits" 1.7.6 C#Cc1cccc(c1)CNCCCNC(=O)Nc2ccsc2 +2EJ SMILES ACDLabs 12.01 "O=C(NCCCNCc1cccc(C#C)c1)Nc2ccsc2" +2EJ InChI InChI 1.03 "InChI=1S/C17H19N3OS/c1-2-14-5-3-6-15(11-14)12-18-8-4-9-19-17(21)20-16-7-10-22-13-16/h1,3,5-7,10-11,13,18H,4,8-9,12H2,(H2,19,20,21)" +2EJ InChIKey InChI 1.03 NIXVRUOYNFTKQD-UHFFFAOYSA-N +2EJ SMILES_CANONICAL CACTVS 3.385 "O=C(NCCCNCc1cccc(c1)C#C)Nc2cscc2" +2EJ SMILES CACTVS 3.385 "O=C(NCCCNCc1cccc(c1)C#C)Nc2cscc2" +2EJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C#Cc1cccc(c1)CNCCCNC(=O)Nc2ccsc2" +2EJ SMILES "OpenEye OEToolkits" 1.7.6 "C#Cc1cccc(c1)CNCCCNC(=O)Nc2ccsc2" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2EJ acedrg 243 "dictionary generator" -2EJ acedrg_database 11 "data source" -2EJ rdkit 2017.03.2 "Chemoinformatics tool" -2EJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2EJ acedrg 326 "dictionary generator" +2EJ acedrg_database 12 "data source" +2EJ rdkit 2023.03.3 "Chemoinformatics tool" +2EJ servalcat 0.4.120 'optimization tool' diff --git a/2/2FF.cif b/2/2FF.cif index ec862e543..02e17213f 100644 --- a/2/2FF.cif +++ b/2/2FF.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,143 +7,205 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2FF 2FF "(5-(aminomethyl)-2H-spiro[benzofuran-3,4'-piperidine]-1'-yl)(5-(phenylethynyl)furan-2-yl)methanone" NON-POLYMER 55 31 . -# +2FF 2FF "(5-(aminomethyl)-2H-spiro[benzofuran-3,4'-piperidine]-1'-yl)(5-(phenylethynyl)furan-2-yl)methanone" NON-POLYMER 55 31 . + data_comp_2FF -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2FF C1 C CR16 0 28.044 114.262 96.496 -2FF C2 C CR56 0 28.535 114.043 95.221 -2FF C3 C CR56 0 27.635 113.788 94.193 -2FF C4 C CR16 0 26.276 113.747 94.380 -2FF C5 C CR16 0 25.807 113.973 95.676 -2FF C6 C CR6 0 26.665 114.229 96.734 -2FF O13 O O2 0 28.272 113.592 92.989 -2FF C8 C CH2 0 29.713 113.547 93.243 -2FF C7 C CT 0 29.961 114.018 94.690 -2FF C10 C CH2 0 30.605 115.411 94.760 -2FF C11 C CH2 0 32.071 115.398 94.364 -2FF N22 N NR6 0 32.834 114.415 95.152 -2FF C13 C CH2 0 32.267 113.059 95.055 -2FF C14 C CH2 0 30.819 113.039 95.505 -2FF C15 C C 0 34.012 114.674 95.785 -2FF C32 C CR5 0 34.971 115.679 95.330 -2FF O35 O O2 0 35.823 116.248 96.249 -2FF C18 C CR5 0 36.614 117.130 95.575 -2FF C19 C CR15 0 36.274 117.109 94.235 -2FF C20 C CR15 0 35.236 116.178 94.099 -2FF C21 C CSP 0 37.601 117.870 96.287 -2FF C22 C CSP 0 38.481 118.491 96.808 -2FF C46 C CR6 0 39.591 119.238 97.342 -2FF C24 C CR16 0 39.861 119.239 98.713 -2FF C25 C CR16 0 40.935 119.959 99.215 -2FF C26 C CR16 0 41.748 120.682 98.364 -2FF C27 C CR16 0 41.493 120.688 97.006 -2FF C28 C CR16 0 40.423 119.972 96.493 -2FF O61 O O 0 34.381 113.958 96.714 -2FF C30 C CH2 0 26.131 114.469 98.124 -2FF N64 N NT2 0 26.191 113.277 98.976 -2FF H1 H H 0 28.635 114.434 97.205 -2FF H4 H H 0 25.685 113.573 93.666 -2FF H5 H H 0 24.875 113.951 95.838 -2FF H81 H H 0 30.183 114.137 92.610 -2FF H82 H H 0 30.047 112.628 93.126 -2FF H101 H H 0 30.121 116.012 94.172 -2FF H102 H H 0 30.522 115.751 95.665 -2FF H111 H H 0 32.437 116.286 94.498 -2FF H112 H H 0 32.148 115.183 93.422 -2FF H131 H H 0 32.778 112.440 95.600 -2FF H132 H H 0 32.322 112.756 94.135 -2FF H141 H H 0 30.463 112.142 95.405 -2FF H142 H H 0 30.770 113.278 96.443 -2FF H19 H H 0 36.656 117.615 93.541 -2FF H20 H H 0 34.794 115.952 93.304 -2FF H24 H H 0 39.312 118.749 99.299 -2FF H25 H H 0 41.110 119.955 100.142 -2FF H26 H H 0 42.477 121.171 98.710 -2FF H27 H H 0 42.049 121.182 96.425 -2FF H28 H H 0 40.256 119.981 95.567 -2FF H301 H H 0 25.193 114.766 98.066 -2FF H302 H H 0 26.652 115.187 98.553 -2FF H641 H H 0 25.776 113.545 99.805 -2FF H642 H H 0 25.599 112.642 98.554 +2FF C1 C1 C CR16 0 28.169 114.332 96.438 +2FF C2 C2 C CR56 0 28.578 113.920 95.171 +2FF C3 C3 C CR56 0 27.617 113.530 94.269 +2FF C4 C4 C CR16 0 26.265 113.531 94.545 +2FF C5 C5 C CR16 0 25.882 113.938 95.820 +2FF C6 C6 C CR6 0 26.813 114.344 96.775 +2FF O13 O13 O O 0 28.126 113.156 93.054 +2FF C8 C8 C CH2 0 29.576 113.166 93.174 +2FF C7 C7 C CT 0 29.959 113.823 94.558 +2FF C10 C10 C CH2 0 30.576 115.232 94.441 +2FF C11 C11 C CH2 0 32.054 115.234 94.077 +2FF N22 N22 N NH0 0 32.827 114.390 95.014 +2FF C13 C13 C CH2 0 32.344 112.993 95.042 +2FF C14 C14 C CH2 0 30.874 112.940 95.435 +2FF C15 C15 C C 0 33.913 114.792 95.737 +2FF C32 C32 C CR5 0 34.935 115.751 95.266 +2FF O35 O35 O O 0 35.784 116.284 96.205 +2FF C18 C18 C CR5 0 36.620 117.146 95.549 +2FF C19 C19 C CR15 0 36.294 117.169 94.214 +2FF C20 C20 C CR15 0 35.215 116.290 94.055 +2FF C21 C21 C CSP 0 37.616 117.837 96.284 +2FF C22 C22 C CSP 0 38.472 118.460 96.845 +2FF C46 C46 C CR6 0 39.511 119.240 97.455 +2FF C24 C24 C CR16 0 39.656 119.278 98.839 +2FF C25 C25 C CR16 0 40.661 120.036 99.413 +2FF C26 C26 C CR16 0 41.523 120.760 98.623 +2FF C27 C27 C CR16 0 41.389 120.732 97.255 +2FF C28 C28 C CR16 0 40.390 119.979 96.667 +2FF O61 O61 O O 0 34.163 114.302 96.843 +2FF C30 C30 C CH2 0 26.356 114.782 98.147 +2FF N64 N64 N N32 0 25.989 113.704 99.042 +2FF H1 H1 H H 0 28.802 114.599 97.068 +2FF H4 H4 H H 0 25.633 113.256 93.907 +2FF H5 H5 H H 0 24.967 113.944 96.041 +2FF H81 H81 H H 0 29.956 113.673 92.434 +2FF H82 H82 H H 0 29.907 112.251 93.122 +2FF H101 H101 H H 0 30.089 115.737 93.771 +2FF H102 H102 H H 0 30.469 115.695 95.286 +2FF H111 H111 H H 0 32.383 116.145 94.109 +2FF H112 H112 H H 0 32.167 114.907 93.171 +2FF H131 H131 H H 0 32.862 112.473 95.676 +2FF H132 H132 H H 0 32.458 112.590 94.166 +2FF H141 H141 H H 0 30.571 112.019 95.389 +2FF H142 H142 H H 0 30.797 113.223 96.359 +2FF H19 H19 H H 0 36.711 117.679 93.541 +2FF H20 H20 H H 0 34.782 116.089 93.244 +2FF H24 H24 H H 0 39.068 118.784 99.388 +2FF H25 H25 H H 0 40.754 120.057 100.353 +2FF H26 H26 H H 0 42.207 121.276 99.019 +2FF H27 H27 H H 0 41.982 121.229 96.713 +2FF H28 H28 H H 0 40.304 119.964 95.728 +2FF H301 H301 H H 0 25.582 115.374 98.050 +2FF H302 H302 H H 0 27.069 115.303 98.574 +2FF H641 H641 H H 0 25.733 114.052 99.834 +2FF H642 H642 H H 0 26.707 113.176 99.181 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2FF C1 C[6a](C[5,6a]C[5,6a]C[5,6])(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|O<2>,3|C<4>} +2FF C2 C[5,6a](C[5,6a]C[6a]O[5])(C[5,6]C[5]C[6]2)(C[6a]C[6a]H){1|C<3>,3|C<4>,7|H<1>} +2FF C3 C[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[6a]H)(O[5]C[5]){1|C<3>,2|C<4>,4|H<1>} +2FF C4 C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(H){1|C<3>,3|C<4>} +2FF C5 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|O<2>} +2FF C6 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CHHN){1|C<3>,1|C<4>,1|H<1>} +2FF O13 O[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]HH){1|H<1>,2|C<3>,2|C<4>} +2FF C8 C[5](C[5,6]C[5,6a]C[6]2)(O[5]C[5,6a])(H)2{2|C<3>,2|C<4>,4|H<1>} +2FF C7 C[5,6](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(C[6]C[6]HH)2{1|N<3>,2|C<3>,5|H<1>} +2FF C10 C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6]HH)(H)2{1|C<4>,1|O<2>,3|C<3>,4|H<1>} +2FF C11 C[6](C[6]C[5,6]HH)(N[6]C[6]C)(H)2{1|C<3>,2|C<4>,2|H<1>} +2FF N22 N[6](C[6]C[6]HH)2(CC[5a]O){1|C<4>,4|H<1>} +2FF C13 C[6](C[6]C[5,6]HH)(N[6]C[6]C)(H)2{1|C<3>,2|C<4>,2|H<1>} +2FF C14 C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6]HH)(H)2{1|C<4>,1|O<2>,3|C<3>,4|H<1>} +2FF C15 C(C[5a]C[5a]O[5a])(N[6]C[6]2)(O) +2FF C32 C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]O){1|C<2>,1|H<1>} +2FF O35 O[5a](C[5a]C[5a]C)2{2|H<1>} +2FF C18 C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC){1|C<3>,1|H<1>} +2FF C19 C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>} +2FF C20 C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<2>} +2FF C21 C(C[5a]C[5a]O[5a])(CC[6a]) +2FF C22 C(C[6a]C[6a]2)(CC[5a]) +2FF C46 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +2FF C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +2FF C25 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +2FF C26 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +2FF C27 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +2FF C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +2FF O61 O(CC[5a]N[6]) +2FF C30 C(C[6a]C[6a]2)(NHH)(H)2 +2FF N64 N(CC[6a]HH)(H)2 +2FF H1 H(C[6a]C[5,6a]C[6a]) +2FF H4 H(C[6a]C[5,6a]C[6a]) +2FF H5 H(C[6a]C[6a]2) +2FF H81 H(C[5]C[5,6]O[5]H) +2FF H82 H(C[5]C[5,6]O[5]H) +2FF H101 H(C[6]C[5,6]C[6]H) +2FF H102 H(C[6]C[5,6]C[6]H) +2FF H111 H(C[6]C[6]N[6]H) +2FF H112 H(C[6]C[6]N[6]H) +2FF H131 H(C[6]C[6]N[6]H) +2FF H132 H(C[6]C[6]N[6]H) +2FF H141 H(C[6]C[5,6]C[6]H) +2FF H142 H(C[6]C[5,6]C[6]H) +2FF H19 H(C[5a]C[5a]2) +2FF H20 H(C[5a]C[5a]2) +2FF H24 H(C[6a]C[6a]2) +2FF H25 H(C[6a]C[6a]2) +2FF H26 H(C[6a]C[6a]2) +2FF H27 H(C[6a]C[6a]2) +2FF H28 H(C[6a]C[6a]2) +2FF H301 H(CC[6a]HN) +2FF H302 H(CC[6a]HN) +2FF H641 H(NCH) +2FF H642 H(NCH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2FF O13 C8 SINGLE n 1.461 0.0194 1.461 0.0194 -2FF C3 O13 SINGLE n 1.375 0.0100 1.375 0.0100 -2FF C19 C20 SINGLE y 1.401 0.0152 1.401 0.0152 -2FF C32 C20 DOUBLE y 1.350 0.0131 1.350 0.0131 -2FF C8 C7 SINGLE n 1.539 0.0120 1.539 0.0120 -2FF C10 C11 SINGLE n 1.515 0.0106 1.515 0.0106 -2FF C11 N22 SINGLE n 1.465 0.0100 1.465 0.0100 -2FF C18 C19 DOUBLE y 1.385 0.0125 1.385 0.0125 -2FF C7 C10 SINGLE n 1.535 0.0104 1.535 0.0104 -2FF N22 C13 SINGLE n 1.465 0.0100 1.465 0.0100 -2FF N22 C15 SINGLE n 1.343 0.0147 1.343 0.0147 -2FF C2 C7 SINGLE n 1.524 0.0155 1.524 0.0155 -2FF C7 C14 SINGLE n 1.535 0.0104 1.535 0.0104 -2FF C3 C4 DOUBLE y 1.370 0.0100 1.370 0.0100 -2FF C2 C3 SINGLE y 1.387 0.0107 1.387 0.0107 -2FF C15 C32 SINGLE n 1.447 0.0200 1.447 0.0200 -2FF C32 O35 SINGLE y 1.373 0.0127 1.373 0.0127 -2FF C13 C14 SINGLE n 1.515 0.0106 1.515 0.0106 -2FF C15 O61 DOUBLE n 1.228 0.0115 1.228 0.0115 -2FF C4 C5 SINGLE y 1.394 0.0101 1.394 0.0101 -2FF O35 C18 SINGLE y 1.364 0.0102 1.364 0.0102 -2FF C18 C21 SINGLE n 1.425 0.0114 1.425 0.0114 -2FF C1 C2 DOUBLE y 1.378 0.0107 1.378 0.0107 -2FF C21 C22 TRIPLE n 1.196 0.0144 1.196 0.0144 -2FF C5 C6 DOUBLE y 1.381 0.0100 1.381 0.0100 -2FF C1 C6 SINGLE y 1.392 0.0125 1.392 0.0125 -2FF C22 C46 SINGLE n 1.440 0.0103 1.440 0.0103 -2FF C6 C30 SINGLE n 1.509 0.0100 1.509 0.0100 -2FF C46 C28 SINGLE y 1.393 0.0111 1.393 0.0111 -2FF C27 C28 DOUBLE y 1.383 0.0100 1.383 0.0100 -2FF C46 C24 DOUBLE y 1.393 0.0111 1.393 0.0111 -2FF C26 C27 SINGLE y 1.376 0.0135 1.376 0.0135 -2FF C30 N64 SINGLE n 1.467 0.0144 1.467 0.0144 -2FF C24 C25 SINGLE y 1.383 0.0100 1.383 0.0100 -2FF C25 C26 DOUBLE y 1.376 0.0124 1.376 0.0124 -2FF C1 H1 SINGLE n 1.082 0.0130 0.939 0.0100 -2FF C4 H4 SINGLE n 1.082 0.0130 0.943 0.0139 -2FF C5 H5 SINGLE n 1.082 0.0130 0.947 0.0107 -2FF C8 H81 SINGLE n 1.089 0.0100 0.985 0.0176 -2FF C8 H82 SINGLE n 1.089 0.0100 0.985 0.0176 -2FF C10 H101 SINGLE n 1.089 0.0100 0.970 0.0100 -2FF C10 H102 SINGLE n 1.089 0.0100 0.970 0.0100 -2FF C11 H111 SINGLE n 1.089 0.0100 0.970 0.0100 -2FF C11 H112 SINGLE n 1.089 0.0100 0.970 0.0100 -2FF C13 H131 SINGLE n 1.089 0.0100 0.970 0.0100 -2FF C13 H132 SINGLE n 1.089 0.0100 0.970 0.0100 -2FF C14 H141 SINGLE n 1.089 0.0100 0.970 0.0100 -2FF C14 H142 SINGLE n 1.089 0.0100 0.970 0.0100 -2FF C19 H19 SINGLE n 1.082 0.0130 0.940 0.0133 -2FF C20 H20 SINGLE n 1.082 0.0130 0.937 0.0166 -2FF C24 H24 SINGLE n 1.082 0.0130 0.941 0.0168 -2FF C25 H25 SINGLE n 1.082 0.0130 0.944 0.0150 -2FF C26 H26 SINGLE n 1.082 0.0130 0.944 0.0161 -2FF C27 H27 SINGLE n 1.082 0.0130 0.944 0.0150 -2FF C28 H28 SINGLE n 1.082 0.0130 0.941 0.0168 -2FF C30 H301 SINGLE n 1.089 0.0100 0.985 0.0198 -2FF C30 H302 SINGLE n 1.089 0.0100 0.985 0.0198 -2FF N64 H641 SINGLE n 1.036 0.0160 0.965 0.0200 -2FF N64 H642 SINGLE n 1.036 0.0160 0.965 0.0200 +2FF O13 C8 SINGLE n 1.454 0.0159 1.454 0.0159 +2FF C3 O13 SINGLE n 1.371 0.0100 1.371 0.0100 +2FF C19 C20 SINGLE y 1.401 0.0100 1.401 0.0100 +2FF C32 C20 DOUBLE y 1.348 0.0122 1.348 0.0122 +2FF C8 C7 SINGLE n 1.540 0.0200 1.540 0.0200 +2FF C10 C11 SINGLE n 1.516 0.0100 1.516 0.0100 +2FF C11 N22 SINGLE n 1.467 0.0100 1.467 0.0100 +2FF C18 C19 DOUBLE y 1.387 0.0200 1.387 0.0200 +2FF C7 C10 SINGLE n 1.532 0.0100 1.532 0.0100 +2FF N22 C13 SINGLE n 1.467 0.0100 1.467 0.0100 +2FF N22 C15 SINGLE n 1.352 0.0100 1.352 0.0100 +2FF C2 C7 SINGLE n 1.508 0.0100 1.508 0.0100 +2FF C7 C14 SINGLE n 1.532 0.0100 1.532 0.0100 +2FF C3 C4 DOUBLE y 1.380 0.0100 1.380 0.0100 +2FF C2 C3 SINGLE y 1.376 0.0120 1.376 0.0120 +2FF C15 C32 SINGLE n 1.465 0.0126 1.465 0.0126 +2FF C32 O35 SINGLE y 1.370 0.0106 1.370 0.0106 +2FF C13 C14 SINGLE n 1.516 0.0100 1.516 0.0100 +2FF C15 O61 DOUBLE n 1.233 0.0100 1.233 0.0100 +2FF C4 C5 SINGLE y 1.394 0.0108 1.394 0.0108 +2FF O35 C18 SINGLE y 1.370 0.0122 1.370 0.0122 +2FF C18 C21 SINGLE n 1.418 0.0100 1.418 0.0100 +2FF C1 C2 DOUBLE y 1.385 0.0131 1.385 0.0131 +2FF C21 C22 TRIPLE n 1.198 0.0106 1.198 0.0106 +2FF C5 C6 DOUBLE y 1.395 0.0138 1.395 0.0138 +2FF C1 C6 SINGLE y 1.396 0.0100 1.396 0.0100 +2FF C22 C46 SINGLE n 1.435 0.0100 1.435 0.0100 +2FF C6 C30 SINGLE n 1.507 0.0129 1.507 0.0129 +2FF C46 C28 SINGLE y 1.392 0.0124 1.392 0.0124 +2FF C27 C28 DOUBLE y 1.383 0.0124 1.383 0.0124 +2FF C46 C24 DOUBLE y 1.392 0.0124 1.392 0.0124 +2FF C26 C27 SINGLE y 1.375 0.0170 1.375 0.0170 +2FF C30 N64 SINGLE n 1.448 0.0200 1.448 0.0200 +2FF C24 C25 SINGLE y 1.383 0.0124 1.383 0.0124 +2FF C25 C26 DOUBLE y 1.376 0.0151 1.376 0.0151 +2FF C1 H1 SINGLE n 1.085 0.0150 0.933 0.0100 +2FF C4 H4 SINGLE n 1.085 0.0150 0.939 0.0102 +2FF C5 H5 SINGLE n 1.085 0.0150 0.941 0.0115 +2FF C8 H81 SINGLE n 1.092 0.0100 0.974 0.0100 +2FF C8 H82 SINGLE n 1.092 0.0100 0.974 0.0100 +2FF C10 H101 SINGLE n 1.092 0.0100 0.970 0.0100 +2FF C10 H102 SINGLE n 1.092 0.0100 0.970 0.0100 +2FF C11 H111 SINGLE n 1.092 0.0100 0.970 0.0100 +2FF C11 H112 SINGLE n 1.092 0.0100 0.970 0.0100 +2FF C13 H131 SINGLE n 1.092 0.0100 0.970 0.0100 +2FF C13 H132 SINGLE n 1.092 0.0100 0.970 0.0100 +2FF C14 H141 SINGLE n 1.092 0.0100 0.970 0.0100 +2FF C14 H142 SINGLE n 1.092 0.0100 0.970 0.0100 +2FF C19 H19 SINGLE n 1.085 0.0150 0.942 0.0176 +2FF C20 H20 SINGLE n 1.085 0.0150 0.942 0.0134 +2FF C24 H24 SINGLE n 1.085 0.0150 0.943 0.0163 +2FF C25 H25 SINGLE n 1.085 0.0150 0.945 0.0183 +2FF C26 H26 SINGLE n 1.085 0.0150 0.944 0.0170 +2FF C27 H27 SINGLE n 1.085 0.0150 0.945 0.0183 +2FF C28 H28 SINGLE n 1.085 0.0150 0.943 0.0163 +2FF C30 H301 SINGLE n 1.092 0.0100 0.979 0.0183 +2FF C30 H302 SINGLE n 1.092 0.0100 0.979 0.0183 +2FF N64 H641 SINGLE n 1.018 0.0520 0.902 0.0200 +2FF N64 H642 SINGLE n 1.018 0.0520 0.902 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -152,109 +213,110 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2FF C2 C1 C6 119.651 1.50 -2FF C2 C1 H1 120.392 1.50 -2FF C6 C1 H1 119.957 1.50 -2FF C7 C2 C3 110.050 1.66 -2FF C7 C2 C1 131.055 1.89 -2FF C3 C2 C1 118.895 1.50 -2FF O13 C3 C4 125.085 1.50 -2FF O13 C3 C2 111.121 1.50 -2FF C4 C3 C2 123.794 1.50 -2FF C3 C4 C5 117.118 1.50 -2FF C3 C4 H4 121.484 1.50 -2FF C5 C4 H4 121.398 1.50 -2FF C4 C5 C6 121.946 1.50 -2FF C4 C5 H5 119.071 1.50 -2FF C6 C5 H5 118.984 1.50 -2FF C5 C6 C1 118.596 1.50 -2FF C5 C6 C30 121.066 1.50 -2FF C1 C6 C30 120.339 1.50 -2FF C8 O13 C3 106.850 1.50 -2FF O13 C8 C7 108.044 1.50 -2FF O13 C8 H81 110.553 1.50 -2FF O13 C8 H82 110.553 1.50 -2FF C7 C8 H81 110.206 1.50 -2FF C7 C8 H82 110.206 1.50 -2FF H81 C8 H82 109.313 1.60 -2FF C8 C7 C10 111.120 3.00 -2FF C8 C7 C2 101.516 3.00 -2FF C8 C7 C14 111.120 3.00 -2FF C10 C7 C2 110.702 2.64 -2FF C10 C7 C14 109.529 1.50 -2FF C2 C7 C14 110.702 2.64 -2FF C11 C10 C7 111.476 2.14 -2FF C11 C10 H101 109.323 1.50 -2FF C11 C10 H102 109.323 1.50 -2FF C7 C10 H101 109.087 1.50 -2FF C7 C10 H102 109.087 1.50 -2FF H101 C10 H102 107.954 1.50 -2FF C10 C11 N22 110.063 1.50 -2FF C10 C11 H111 109.518 1.50 -2FF C10 C11 H112 109.518 1.50 -2FF N22 C11 H111 109.531 1.50 -2FF N22 C11 H112 109.531 1.50 -2FF H111 C11 H112 108.135 1.50 -2FF C11 N22 C13 113.263 1.50 -2FF C11 N22 C15 123.368 3.00 -2FF C13 N22 C15 123.368 3.00 -2FF N22 C13 C14 110.063 1.50 -2FF N22 C13 H131 109.531 1.50 -2FF N22 C13 H132 109.531 1.50 -2FF C14 C13 H131 109.518 1.50 -2FF C14 C13 H132 109.518 1.50 -2FF H131 C13 H132 108.135 1.50 -2FF C7 C14 C13 111.476 2.14 -2FF C7 C14 H141 109.087 1.50 -2FF C7 C14 H142 109.087 1.50 -2FF C13 C14 H141 109.323 1.50 -2FF C13 C14 H142 109.323 1.50 -2FF H141 C14 H142 107.954 1.50 -2FF N22 C15 C32 121.731 3.00 -2FF N22 C15 O61 120.147 1.50 -2FF C32 C15 O61 118.122 1.72 -2FF C20 C32 C15 132.717 3.00 -2FF C20 C32 O35 109.140 1.50 -2FF C15 C32 O35 118.143 2.51 -2FF C32 O35 C18 107.801 2.29 -2FF C19 C18 O35 109.549 1.50 -2FF C19 C18 C21 131.780 1.50 -2FF O35 C18 C21 118.670 1.50 -2FF C20 C19 C18 106.666 1.50 -2FF C20 C19 H19 125.910 1.50 -2FF C18 C19 H19 127.424 2.63 -2FF C19 C20 C32 106.839 1.50 -2FF C19 C20 H20 126.659 1.50 -2FF C32 C20 H20 126.505 1.50 -2FF C18 C21 C22 177.268 1.79 -2FF C21 C22 C46 176.888 1.50 -2FF C22 C46 C28 120.667 1.50 -2FF C22 C46 C24 120.667 1.50 -2FF C28 C46 C24 118.666 1.50 -2FF C46 C24 C25 120.307 1.50 -2FF C46 C24 H24 119.875 1.50 -2FF C25 C24 H24 119.818 1.50 -2FF C24 C25 C26 120.334 1.50 -2FF C24 C25 H25 119.787 1.50 -2FF C26 C25 H25 119.878 1.50 -2FF C27 C26 C25 120.052 1.50 -2FF C27 C26 H26 119.974 1.50 -2FF C25 C26 H26 119.974 1.50 -2FF C28 C27 C26 120.334 1.50 -2FF C28 C27 H27 119.787 1.50 -2FF C26 C27 H27 119.878 1.50 -2FF C46 C28 C27 120.307 1.50 -2FF C46 C28 H28 119.875 1.50 -2FF C27 C28 H28 119.818 1.50 -2FF C6 C30 N64 112.424 2.20 -2FF C6 C30 H301 109.005 1.50 -2FF C6 C30 H302 109.005 1.50 -2FF N64 C30 H301 107.542 2.93 -2FF N64 C30 H302 107.542 2.93 -2FF H301 C30 H302 107.838 1.50 -2FF C30 N64 H641 104.789 3.00 -2FF C30 N64 H642 104.789 3.00 -2FF H641 N64 H642 107.163 3.00 +2FF C2 C1 C6 119.790 1.50 +2FF C2 C1 H1 120.324 1.50 +2FF C6 C1 H1 119.886 1.50 +2FF C7 C2 C3 111.161 2.64 +2FF C7 C2 C1 129.998 1.50 +2FF C3 C2 C1 118.840 1.50 +2FF O13 C3 C4 123.283 1.50 +2FF O13 C3 C2 112.977 3.00 +2FF C4 C3 C2 123.739 1.50 +2FF C3 C4 C5 117.052 1.50 +2FF C3 C4 H4 121.535 1.50 +2FF C5 C4 H4 121.413 1.50 +2FF C4 C5 C6 121.947 1.50 +2FF C4 C5 H5 118.937 1.50 +2FF C6 C5 H5 119.116 1.50 +2FF C5 C6 C1 118.631 1.50 +2FF C5 C6 C30 120.672 2.06 +2FF C1 C6 C30 120.696 3.00 +2FF C8 O13 C3 106.082 1.50 +2FF O13 C8 C7 107.232 1.50 +2FF O13 C8 H81 109.937 1.50 +2FF O13 C8 H82 109.937 1.50 +2FF C7 C8 H81 110.634 1.50 +2FF C7 C8 H82 110.634 1.50 +2FF H81 C8 H82 109.126 1.50 +2FF C8 C7 C10 113.154 3.00 +2FF C8 C7 C2 101.300 3.00 +2FF C8 C7 C14 113.154 3.00 +2FF C10 C7 C2 111.260 3.00 +2FF C10 C7 C14 109.028 1.50 +2FF C2 C7 C14 111.260 3.00 +2FF C11 C10 C7 112.756 1.50 +2FF C11 C10 H101 109.084 1.50 +2FF C11 C10 H102 109.084 1.50 +2FF C7 C10 H101 109.066 1.50 +2FF C7 C10 H102 109.066 1.50 +2FF H101 C10 H102 107.816 1.50 +2FF C10 C11 N22 110.166 1.50 +2FF C10 C11 H111 109.578 1.50 +2FF C10 C11 H112 109.578 1.50 +2FF N22 C11 H111 109.503 1.50 +2FF N22 C11 H112 109.503 1.50 +2FF H111 C11 H112 108.181 1.50 +2FF C11 N22 C13 113.337 1.60 +2FF C11 N22 C15 123.331 3.00 +2FF C13 N22 C15 123.331 3.00 +2FF N22 C13 C14 110.166 1.50 +2FF N22 C13 H131 109.503 1.50 +2FF N22 C13 H132 109.503 1.50 +2FF C14 C13 H131 109.578 1.50 +2FF C14 C13 H132 109.578 1.50 +2FF H131 C13 H132 108.181 1.50 +2FF C7 C14 C13 112.756 1.50 +2FF C7 C14 H141 109.066 1.50 +2FF C7 C14 H142 109.066 1.50 +2FF C13 C14 H141 109.084 1.50 +2FF C13 C14 H142 109.084 1.50 +2FF H141 C14 H142 107.816 1.50 +2FF N22 C15 C32 119.047 2.17 +2FF N22 C15 O61 121.420 1.50 +2FF C32 C15 O61 119.533 3.00 +2FF C20 C32 C15 130.819 3.00 +2FF C20 C32 O35 109.313 1.50 +2FF C15 C32 O35 119.868 3.00 +2FF C32 O35 C18 106.802 1.50 +2FF C19 C18 O35 110.198 1.50 +2FF C19 C18 C21 132.102 1.63 +2FF O35 C18 C21 117.700 3.00 +2FF C20 C19 C18 106.535 1.50 +2FF C20 C19 H19 126.778 1.50 +2FF C18 C19 H19 126.687 1.50 +2FF C19 C20 C32 107.152 1.50 +2FF C19 C20 H20 126.544 1.50 +2FF C32 C20 H20 126.304 1.50 +2FF C18 C21 C22 180.000 3.00 +2FF C21 C22 C46 180.000 3.00 +2FF C22 C46 C28 120.618 1.50 +2FF C22 C46 C24 120.621 1.50 +2FF C28 C46 C24 118.763 1.50 +2FF C46 C24 C25 120.207 1.50 +2FF C46 C24 H24 119.917 1.50 +2FF C25 C24 H24 119.876 1.50 +2FF C24 C25 C26 120.377 1.50 +2FF C24 C25 H25 119.757 1.50 +2FF C26 C25 H25 119.867 1.50 +2FF C27 C26 C25 120.069 1.50 +2FF C27 C26 H26 119.966 1.50 +2FF C25 C26 H26 119.966 1.50 +2FF C28 C27 C26 120.377 1.50 +2FF C28 C27 H27 119.757 1.50 +2FF C26 C27 H27 119.867 1.50 +2FF C46 C28 C27 120.207 1.50 +2FF C46 C28 H28 119.917 1.50 +2FF C27 C28 H28 119.876 1.50 +2FF C6 C30 N64 115.819 3.00 +2FF C6 C30 H301 109.011 1.50 +2FF C6 C30 H302 109.011 1.50 +2FF N64 C30 H301 108.258 1.50 +2FF N64 C30 H302 108.258 1.50 +2FF H301 C30 H302 107.434 1.50 +2FF C30 N64 H641 109.190 1.50 +2FF C30 N64 H642 109.190 1.50 +2FF H641 N64 H642 108.471 2.31 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -265,40 +327,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2FF const_16 C6 C1 C2 C7 180.000 10.0 2 -2FF const_58 C2 C1 C6 C30 180.000 10.0 2 -2FF sp2_sp3_4 C15 N22 C11 C10 180.000 10.0 6 -2FF sp2_sp3_10 C15 N22 C13 C14 180.000 10.0 6 -2FF sp2_sp2_5 O61 C15 N22 C11 0.000 5.0 2 -2FF sp3_sp3_19 N22 C13 C14 C7 60.000 10.0 3 -2FF sp2_sp2_9 O61 C15 C32 C20 0.000 5.0 2 -2FF const_56 C15 C32 O35 C18 180.000 10.0 2 -2FF const_sp2_sp2_2 C19 C20 C32 C15 180.000 5.0 2 -2FF const_14 C21 C18 O35 C32 180.000 10.0 2 -2FF const_11 C21 C18 C19 C20 180.000 10.0 2 -2FF other_tor_1 C22 C21 C18 C19 90.000 10.0 1 -2FF const_sp2_sp2_5 C18 C19 C20 C32 0.000 5.0 2 -2FF const_19 C7 C2 C3 O13 0.000 10.0 2 -2FF sp2_sp3_13 C3 C2 C7 C8 0.000 10.0 6 -2FF other_tor_3 C18 C21 C22 C46 180.000 10.0 1 -2FF other_tor_4 C21 C22 C46 C28 90.000 10.0 1 -2FF const_62 C25 C24 C46 C22 180.000 10.0 2 -2FF const_36 C27 C28 C46 C22 180.000 10.0 2 -2FF const_51 C46 C24 C25 C26 0.000 10.0 2 -2FF const_47 C24 C25 C26 C27 0.000 10.0 2 -2FF const_43 C25 C26 C27 C28 0.000 10.0 2 -2FF const_39 C26 C27 C28 C46 0.000 10.0 2 -2FF sp3_sp3_49 C6 C30 N64 H641 180.000 10.0 3 -2FF const_25 O13 C3 C4 C5 180.000 10.0 2 -2FF sp2_sp2_2 C4 C3 O13 C8 180.000 5.0 2 -2FF const_27 C3 C4 C5 C6 0.000 10.0 2 -2FF const_32 C4 C5 C6 C30 180.000 10.0 2 -2FF sp2_sp3_20 C5 C6 C30 N64 -90.000 10.0 6 -2FF sp3_sp3_37 C7 C8 O13 C3 60.000 10.0 3 -2FF sp3_sp3_34 C10 C7 C8 O13 60.000 10.0 3 -2FF sp3_sp3_41 C13 C14 C7 C8 -60.000 10.0 3 -2FF sp3_sp3_3 C11 C10 C7 C8 -60.000 10.0 3 -2FF sp3_sp3_10 C7 C10 C11 N22 -60.000 10.0 3 +2FF const_0 C6 C1 C2 C7 180.000 0.0 1 +2FF const_1 C2 C1 C6 C30 180.000 0.0 1 +2FF sp2_sp3_1 C15 N22 C11 C10 180.000 20.0 6 +2FF sp2_sp3_2 C15 N22 C13 C14 180.000 20.0 6 +2FF sp2_sp2_1 O61 C15 N22 C11 0.000 5.0 2 +2FF sp3_sp3_1 N22 C13 C14 C7 60.000 10.0 3 +2FF sp2_sp2_2 O61 C15 C32 C20 0.000 5.0 2 +2FF const_2 C15 C32 O35 C18 180.000 0.0 1 +2FF const_3 C19 C20 C32 C15 180.000 0.0 1 +2FF const_4 C21 C18 O35 C32 180.000 0.0 1 +2FF const_5 C21 C18 C19 C20 180.000 0.0 1 +2FF const_6 C18 C19 C20 C32 0.000 0.0 1 +2FF const_7 C7 C2 C3 O13 0.000 0.0 1 +2FF sp2_sp3_3 C3 C2 C7 C8 0.000 20.0 6 +2FF const_8 C25 C24 C46 C22 180.000 0.0 1 +2FF const_9 C27 C28 C46 C22 180.000 0.0 1 +2FF const_10 C46 C24 C25 C26 0.000 0.0 1 +2FF const_11 C24 C25 C26 C27 0.000 0.0 1 +2FF const_12 C25 C26 C27 C28 0.000 0.0 1 +2FF const_13 C26 C27 C28 C46 0.000 0.0 1 +2FF sp3_sp3_2 C6 C30 N64 H641 180.000 10.0 3 +2FF const_14 O13 C3 C4 C5 180.000 0.0 1 +2FF sp2_sp2_3 C4 C3 O13 C8 180.000 5.0 1 +2FF const_15 C3 C4 C5 C6 0.000 0.0 1 +2FF const_16 C4 C5 C6 C30 180.000 0.0 1 +2FF sp2_sp3_4 C5 C6 C30 N64 -90.000 20.0 6 +2FF sp2_sp3_5 C7 C8 O13 C3 60.000 20.0 3 +2FF sp3_sp3_3 C10 C7 C8 O13 60.000 10.0 3 +2FF sp3_sp3_4 C13 C14 C7 C8 -60.000 10.0 3 +2FF sp3_sp3_5 C11 C10 C7 C8 -60.000 10.0 3 +2FF sp3_sp3_6 C7 C10 C11 N22 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -307,72 +367,109 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -2FF chir_1 C7 C8 C2 C10 both +2FF chir_1 C7 C8 C2 C10 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2FF plan-1 C1 0.020 -2FF plan-1 C2 0.020 -2FF plan-1 C3 0.020 -2FF plan-1 C30 0.020 -2FF plan-1 C4 0.020 -2FF plan-1 C5 0.020 -2FF plan-1 C6 0.020 -2FF plan-1 C7 0.020 -2FF plan-1 H1 0.020 -2FF plan-1 H4 0.020 -2FF plan-1 H5 0.020 -2FF plan-1 O13 0.020 -2FF plan-2 C15 0.020 -2FF plan-2 C18 0.020 -2FF plan-2 C19 0.020 -2FF plan-2 C20 0.020 -2FF plan-2 C21 0.020 -2FF plan-2 C32 0.020 -2FF plan-2 H19 0.020 -2FF plan-2 H20 0.020 -2FF plan-2 O35 0.020 -2FF plan-3 C22 0.020 -2FF plan-3 C24 0.020 -2FF plan-3 C25 0.020 -2FF plan-3 C26 0.020 -2FF plan-3 C27 0.020 -2FF plan-3 C28 0.020 -2FF plan-3 C46 0.020 -2FF plan-3 H24 0.020 -2FF plan-3 H25 0.020 -2FF plan-3 H26 0.020 -2FF plan-3 H27 0.020 -2FF plan-3 H28 0.020 -2FF plan-4 C11 0.020 -2FF plan-4 C13 0.020 -2FF plan-4 C15 0.020 -2FF plan-4 N22 0.020 -2FF plan-5 C15 0.020 -2FF plan-5 C32 0.020 -2FF plan-5 N22 0.020 -2FF plan-5 O61 0.020 +2FF plan-1 C1 0.020 +2FF plan-1 C2 0.020 +2FF plan-1 C3 0.020 +2FF plan-1 C30 0.020 +2FF plan-1 C4 0.020 +2FF plan-1 C5 0.020 +2FF plan-1 C6 0.020 +2FF plan-1 C7 0.020 +2FF plan-1 H1 0.020 +2FF plan-1 H4 0.020 +2FF plan-1 H5 0.020 +2FF plan-1 O13 0.020 +2FF plan-2 C15 0.020 +2FF plan-2 C18 0.020 +2FF plan-2 C19 0.020 +2FF plan-2 C20 0.020 +2FF plan-2 C21 0.020 +2FF plan-2 C32 0.020 +2FF plan-2 H19 0.020 +2FF plan-2 H20 0.020 +2FF plan-2 O35 0.020 +2FF plan-3 C22 0.020 +2FF plan-3 C24 0.020 +2FF plan-3 C25 0.020 +2FF plan-3 C26 0.020 +2FF plan-3 C27 0.020 +2FF plan-3 C28 0.020 +2FF plan-3 C46 0.020 +2FF plan-3 H24 0.020 +2FF plan-3 H25 0.020 +2FF plan-3 H26 0.020 +2FF plan-3 H27 0.020 +2FF plan-3 H28 0.020 +2FF plan-4 C11 0.020 +2FF plan-4 C13 0.020 +2FF plan-4 C15 0.020 +2FF plan-4 N22 0.020 +2FF plan-5 C15 0.020 +2FF plan-5 C32 0.020 +2FF plan-5 N22 0.020 +2FF plan-5 O61 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2FF ring-1 C1 YES +2FF ring-1 C2 YES +2FF ring-1 C3 YES +2FF ring-1 C4 YES +2FF ring-1 C5 YES +2FF ring-1 C6 YES +2FF ring-2 C7 NO +2FF ring-2 C10 NO +2FF ring-2 C11 NO +2FF ring-2 N22 NO +2FF ring-2 C13 NO +2FF ring-2 C14 NO +2FF ring-3 C32 YES +2FF ring-3 O35 YES +2FF ring-3 C18 YES +2FF ring-3 C19 YES +2FF ring-3 C20 YES +2FF ring-4 C2 NO +2FF ring-4 C3 NO +2FF ring-4 O13 NO +2FF ring-4 C8 NO +2FF ring-4 C7 NO +2FF ring-5 C46 YES +2FF ring-5 C24 YES +2FF ring-5 C25 YES +2FF ring-5 C26 YES +2FF ring-5 C27 YES +2FF ring-5 C28 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2FF SMILES ACDLabs 10.04 O=C(N3CCC1(c2c(OC1)ccc(c2)CN)CC3)c5oc(C#Cc4ccccc4)cc5 -2FF SMILES_CANONICAL CACTVS 3.341 NCc1ccc2OCC3(CCN(CC3)C(=O)c4oc(cc4)C#Cc5ccccc5)c2c1 -2FF SMILES CACTVS 3.341 NCc1ccc2OCC3(CCN(CC3)C(=O)c4oc(cc4)C#Cc5ccccc5)c2c1 -2FF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C#Cc2ccc(o2)C(=O)N3CCC4(CC3)COc5c4cc(cc5)CN -2FF SMILES "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C#Cc2ccc(o2)C(=O)N3CCC4(CC3)COc5c4cc(cc5)CN -2FF InChI InChI 1.03 InChI=1S/C26H24N2O3/c27-17-20-7-10-23-22(16-20)26(18-30-23)12-14-28(15-13-26)25(29)24-11-9-21(31-24)8-6-19-4-2-1-3-5-19/h1-5,7,9-11,16H,12-15,17-18,27H2 -2FF InChIKey InChI 1.03 YKTUSHSSKIWDRY-UHFFFAOYSA-N +2FF SMILES ACDLabs 10.04 "O=C(N3CCC1(c2c(OC1)ccc(c2)CN)CC3)c5oc(C#Cc4ccccc4)cc5" +2FF SMILES_CANONICAL CACTVS 3.341 "NCc1ccc2OCC3(CCN(CC3)C(=O)c4oc(cc4)C#Cc5ccccc5)c2c1" +2FF SMILES CACTVS 3.341 "NCc1ccc2OCC3(CCN(CC3)C(=O)c4oc(cc4)C#Cc5ccccc5)c2c1" +2FF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C#Cc2ccc(o2)C(=O)N3CCC4(CC3)COc5c4cc(cc5)CN" +2FF SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C#Cc2ccc(o2)C(=O)N3CCC4(CC3)COc5c4cc(cc5)CN" +2FF InChI InChI 1.03 "InChI=1S/C26H24N2O3/c27-17-20-7-10-23-22(16-20)26(18-30-23)12-14-28(15-13-26)25(29)24-11-9-21(31-24)8-6-19-4-2-1-3-5-19/h1-5,7,9-11,16H,12-15,17-18,27H2" +2FF InChIKey InChI 1.03 YKTUSHSSKIWDRY-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2FF acedrg 243 "dictionary generator" -2FF acedrg_database 11 "data source" -2FF rdkit 2017.03.2 "Chemoinformatics tool" -2FF refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2FF acedrg 326 "dictionary generator" +2FF acedrg_database 12 "data source" +2FF rdkit 2023.03.3 "Chemoinformatics tool" +2FF servalcat 0.4.120 'optimization tool' diff --git a/2/2GN.cif b/2/2GN.cif index ad261e8b3..7d4719c9e 100644 --- a/2/2GN.cif +++ b/2/2GN.cif @@ -7,168 +7,241 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2GN 2GN N-(6-(4-(2h-tetrazol-5-yl)benzyl)-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2,4-dichloro-5-(morpholinosulfonyl)benzamide NON-POLYMER 67 43 . +2GN 2GN "N-(6-(4-(2h-tetrazol-5-yl)benzyl)-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2,4-dichloro-5-(morpholinosulfonyl)benzamide" NON-POLYMER 67 43 . data_comp_2GN loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2GN O25 O O 0 29.497 40.688 4.195 -2GN S21 S S3 0 28.435 41.061 3.314 -2GN O24 O O 0 28.525 42.301 2.609 -2GN N23 N NT 0 27.087 41.141 4.254 -2GN C28 C CH2 0 27.053 42.280 5.197 -2GN C30 C CH2 0 25.702 42.357 5.863 -2GN O31 O O2 0 25.361 41.129 6.500 -2GN C29 C CH2 0 25.313 40.069 5.548 -2GN C27 C CH2 0 26.646 39.870 4.870 -2GN C18 C CR6 0 28.241 39.772 2.112 -2GN C16 C CR16 0 29.094 38.661 2.123 -2GN C22 C CR6 0 27.244 39.842 1.127 -2GN CL2 CL CL 0 26.134 41.168 1.016 -2GN C19 C CR16 0 27.109 38.827 0.193 -2GN C17 C CR6 0 27.963 37.730 0.228 -2GN CL1 CL CL 0 27.724 36.503 -0.980 -2GN C14 C CR6 0 28.973 37.628 1.182 -2GN C13 C C 0 29.918 36.458 1.266 -2GN O15 O O 0 30.290 36.051 2.357 -2GN N10 N NH1 0 30.348 35.901 0.083 -2GN C5 C CR5 0 31.012 34.683 -0.115 -2GN C2 C CR5 0 31.839 34.317 -1.197 -2GN C6 C CSP 0 32.138 35.173 -2.291 -2GN N11 N NSP 0 32.379 35.838 -3.196 -2GN S7 S S2 0 30.930 33.376 0.931 -2GN C3 C CR56 0 31.928 32.382 0.042 -2GN C8 C CH2 0 32.291 30.990 0.444 -2GN N12 N NT 0 33.458 30.546 -0.331 -2GN C9 C CH2 0 33.281 30.808 -1.768 -2GN C4 C CH2 0 33.251 32.303 -2.049 -2GN C1 C CR56 0 32.343 33.015 -1.091 -2GN C32 C CH2 0 33.803 29.138 -0.064 -2GN C33 C CR6 0 35.235 28.792 -0.402 -2GN C38 C CR16 0 35.532 27.832 -1.366 -2GN C37 C CR16 0 36.844 27.519 -1.678 -2GN C36 C CR6 0 37.905 28.157 -1.036 -2GN C35 C CR16 0 37.606 29.119 -0.073 -2GN C34 C CR16 0 36.293 29.431 0.238 -2GN C06 C CR5 0 39.300 27.826 -1.368 -2GN N01 N NRD5 0 39.674 26.937 -2.280 -2GN N02 N NRD5 0 40.391 28.385 -0.796 -2GN N05 N NRD5 0 41.446 27.827 -1.365 -2GN N04 N NR5 0 40.995 26.969 -2.244 -2GN H281 H H 0 27.746 42.167 5.872 -2GN H282 H H 0 27.228 43.111 4.721 -2GN H301 H H 0 25.025 42.577 5.198 -2GN H302 H H 0 25.713 43.068 6.529 -2GN H291 H H 0 24.635 40.267 4.877 -2GN H292 H H 0 25.058 39.246 6.001 -2GN H271 H H 0 27.306 39.575 5.523 -2GN H272 H H 0 26.562 39.179 4.191 -2GN H16 H H 0 29.761 38.601 2.768 -2GN H19 H H 0 26.443 38.880 -0.454 -2GN H10 H H 0 30.212 36.350 -0.653 -2GN H81 H H 0 32.499 30.964 1.393 -2GN H82 H H 0 31.543 30.392 0.278 -2GN H91 H H 0 32.439 30.407 -2.070 -2GN H92 H H 0 34.016 30.405 -2.274 -2GN H41 H H 0 32.945 32.454 -2.961 -2GN H42 H H 0 34.153 32.664 -1.971 -2GN H321 H H 0 33.201 28.560 -0.580 -2GN H322 H H 0 33.652 28.948 0.888 -2GN H38 H H 0 34.831 27.387 -1.814 -2GN H37 H H 0 37.018 26.873 -2.326 -2GN H35 H H 0 38.298 29.559 0.370 -2GN H34 H H 0 36.116 30.086 0.894 -2GN H04 H H 0 41.522 26.469 -2.754 +2GN O25 O25 O O 0 29.347 39.955 5.320 +2GN S21 S21 S S3 0 28.291 40.463 4.502 +2GN O24 O24 O O 0 28.376 41.809 4.030 +2GN N23 N23 N N30 0 26.914 40.343 5.403 +2GN C28 C28 C CH2 0 26.771 41.314 6.514 +2GN C30 C30 C CH2 0 25.348 41.295 7.021 +2GN O31 O31 O O2 0 24.924 39.968 7.376 +2GN C29 C29 C CH2 0 25.058 39.027 6.298 +2GN C27 C27 C CH2 0 26.472 38.975 5.769 +2GN C18 C18 C CR6 0 28.147 39.428 3.069 +2GN C16 C16 C CR16 0 29.031 38.372 2.868 +2GN C22 C22 C CR6 0 27.136 39.646 2.136 +2GN CL2 CL2 CL CL 0 25.971 40.923 2.308 +2GN C19 C19 C CR16 0 27.022 38.841 1.021 +2GN C17 C17 C CR6 0 27.920 37.805 0.837 +2GN CL1 CL1 CL CL 0 27.714 36.837 -0.591 +2GN C14 C14 C CR6 0 28.962 37.570 1.728 +2GN C13 C13 C C 0 29.941 36.435 1.583 +2GN O15 O15 O O 0 30.493 35.945 2.557 +2GN N10 N10 N NH1 0 30.270 36.022 0.319 +2GN C5 C5 C CR5 0 30.987 34.879 -0.041 +2GN C2 C2 C CR5 0 31.590 34.642 -1.277 +2GN C6 C6 C CSP 0 31.635 35.615 -2.314 +2GN N11 N11 N NSP 0 31.670 36.397 -3.146 +2GN S7 S7 S S2 0 31.131 33.471 0.948 +2GN C3 C3 C CR56 0 32.050 32.621 -0.244 +2GN C8 C8 C CH2 0 32.563 31.228 -0.040 +2GN N12 N12 N N30 0 33.586 30.888 -1.049 +2GN C9 C9 C CH2 0 33.172 31.284 -2.415 +2GN C4 C4 C CH2 0 32.984 32.795 -2.536 +2GN C1 C1 C CR56 0 32.217 33.351 -1.373 +2GN C32 C32 C CH2 0 34.042 29.481 -0.934 +2GN C33 C33 C CR6 0 35.448 29.216 -1.415 +2GN C38 C38 C CR16 0 35.687 28.542 -2.607 +2GN C37 C37 C CR16 0 36.980 28.297 -3.038 +2GN C36 C36 C CR6 0 38.077 28.718 -2.288 +2GN C35 C35 C CR16 0 37.832 29.390 -1.092 +2GN C34 C34 C CR16 0 36.539 29.633 -0.663 +2GN C06 C06 C CR5 0 39.454 28.458 -2.742 +2GN N01 N01 N N20 0 39.781 27.821 -3.862 +2GN N02 N02 N N20 0 40.574 28.826 -2.080 +2GN N05 N05 N N20 0 41.604 28.409 -2.809 +2GN N04 N04 N NH1 0 41.106 27.815 -3.863 +2GN H281 H281 H H 0 26.995 42.212 6.199 +2GN H282 H282 H H 0 27.388 41.081 7.239 +2GN H301 H301 H H 0 24.750 41.657 6.333 +2GN H302 H302 H H 0 25.281 41.869 7.811 +2GN H291 H291 H H 0 24.445 39.271 5.572 +2GN H292 H292 H H 0 24.803 38.139 6.621 +2GN H271 H271 H H 0 27.071 38.604 6.450 +2GN H272 H272 H H 0 26.505 38.393 4.985 +2GN H16 H16 H H 0 29.727 38.224 3.486 +2GN H19 H19 H H 0 26.340 38.994 0.394 +2GN H10 H10 H H 0 30.019 36.525 -0.319 +2GN H81 H81 H H 0 31.814 30.599 -0.096 +2GN H82 H82 H H 0 32.949 31.158 0.858 +2GN H91 H91 H H 0 32.332 30.835 -2.651 +2GN H92 H92 H H 0 33.854 31.002 -3.060 +2GN H41 H41 H H 0 32.507 32.996 -3.362 +2GN H42 H42 H H 0 33.858 33.226 -2.580 +2GN H321 H321 H H 0 33.416 28.897 -1.420 +2GN H322 H322 H H 0 33.981 29.196 0.005 +2GN H38 H38 H H 0 34.959 28.248 -3.131 +2GN H37 H37 H H 0 37.115 27.843 -3.845 +2GN H35 H35 H H 0 38.550 29.683 -0.569 +2GN H34 H34 H H 0 36.397 30.091 0.150 +2GN H04 H04 H H 0 41.607 27.449 -4.507 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2GN O25 O(SC[6a]N[6]O) +2GN S21 S(C[6a]C[6a]2)(N[6]C[6]2)(O)2 +2GN O24 O(SC[6a]N[6]O) +2GN N23 N[6](C[6]C[6]HH)2(SC[6a]OO){1|O<2>,4|H<1>} +2GN C28 C[6](C[6]O[6]HH)(N[6]C[6]S)(H)2{1|C<4>,2|H<1>} +2GN C30 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<4>,1|S<4>,2|H<1>} +2GN O31 O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +2GN C29 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<4>,1|S<4>,2|H<1>} +2GN C27 C[6](C[6]O[6]HH)(N[6]C[6]S)(H)2{1|C<4>,2|H<1>} +2GN C18 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SN[6]OO){1|H<1>,2|C<3>} +2GN C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){2|Cl<1>,1|C<3>} +2GN C22 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|Cl<1>,1|C<3>,1|H<1>} +2GN CL2 Cl(C[6a]C[6a]2) +2GN C19 C[6a](C[6a]C[6a]Cl)2(H){1|S<4>,2|C<3>} +2GN C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(Cl){1|Cl<1>,1|C<3>,1|H<1>} +2GN CL1 Cl(C[6a]C[6a]2) +2GN C14 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CNO){1|C<3>,1|H<1>,1|S<4>} +2GN C13 C(C[6a]C[6a]2)(NC[5a]H)(O) +2GN O15 O(CC[6a]N) +2GN N10 N(C[5a]C[5a]S[5a])(CC[6a]O)(H) +2GN C5 C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH){2|C<4>} +2GN C2 C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CN){2|C<4>,2|H<1>} +2GN C6 C(C[5a]C[5a,6]C[5a])(N) +2GN N11 N(CC[5a]) +2GN S7 S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<2>,1|C<4>,1|N<3>,2|H<1>} +2GN C3 C[5a,6](C[5a,6]C[5a]C[6])(C[6]N[6]HH)(S[5a]C[5a]){1|C<2>,1|N<3>,2|C<4>,2|H<1>} +2GN C8 C[6](C[5a,6]C[5a,6]S[5a])(N[6]C[6]C)(H)2{1|C<4>,2|C<3>,2|H<1>} +2GN N12 N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CC[6a]HH){1|C<3>,1|S<2>,2|H<1>} +2GN C9 C[6](C[6]C[5a,6]HH)(N[6]C[6]C)(H)2{2|C<3>,2|H<1>} +2GN C4 C[6](C[5a,6]C[5a,6]C[5a])(C[6]N[6]HH)(H)2{1|C<2>,1|C<3>,1|S<2>,2|C<4>} +2GN C1 C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HH){2|N<3>,4|H<1>} +2GN C32 C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +2GN C33 C[6a](C[6a]C[6a]H)2(CN[6]HH){1|C<3>,2|H<1>} +2GN C38 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +2GN C37 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>,2|N<2>} +2GN C36 C[6a](C[5a]N[5a]2)(C[6a]C[6a]H)2{1|C<3>,1|N<2>,1|N<3>,2|H<1>} +2GN C35 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>,2|N<2>} +2GN C34 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +2GN C06 C[5a](C[6a]C[6a]2)(N[5a]N[5a])2{2|C<3>,3|H<1>} +2GN N01 N[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]H){2|C<3>} +2GN N02 N[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]){1|H<1>,2|C<3>} +2GN N05 N[5a](N[5a]N[5a]H)(N[5a]C[5a]){1|C<3>} +2GN N04 N[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|C<3>} +2GN H281 H(C[6]C[6]N[6]H) +2GN H282 H(C[6]C[6]N[6]H) +2GN H301 H(C[6]C[6]O[6]H) +2GN H302 H(C[6]C[6]O[6]H) +2GN H291 H(C[6]C[6]O[6]H) +2GN H292 H(C[6]C[6]O[6]H) +2GN H271 H(C[6]C[6]N[6]H) +2GN H272 H(C[6]C[6]N[6]H) +2GN H16 H(C[6a]C[6a]2) +2GN H19 H(C[6a]C[6a]2) +2GN H10 H(NC[5a]C) +2GN H81 H(C[6]C[5a,6]N[6]H) +2GN H82 H(C[6]C[5a,6]N[6]H) +2GN H91 H(C[6]C[6]N[6]H) +2GN H92 H(C[6]C[6]N[6]H) +2GN H41 H(C[6]C[5a,6]C[6]H) +2GN H42 H(C[6]C[5a,6]C[6]H) +2GN H321 H(CC[6a]N[6]H) +2GN H322 H(CC[6a]N[6]H) +2GN H38 H(C[6a]C[6a]2) +2GN H37 H(C[6a]C[6a]2) +2GN H35 H(C[6a]C[6a]2) +2GN H34 H(C[6a]C[6a]2) +2GN H04 H(N[5a]N[5a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2GN O25 S21 DOUBLE n 1.429 0.0100 1.429 0.0100 -2GN S21 O24 DOUBLE n 1.429 0.0100 1.429 0.0100 -2GN S21 N23 SINGLE n 1.642 0.0100 1.642 0.0100 -2GN S21 C18 SINGLE n 1.768 0.0100 1.768 0.0100 -2GN N23 C28 SINGLE n 1.474 0.0100 1.474 0.0100 -2GN N23 C27 SINGLE n 1.474 0.0100 1.474 0.0100 -2GN C28 C30 SINGLE n 1.506 0.0100 1.506 0.0100 -2GN C30 O31 SINGLE n 1.424 0.0100 1.424 0.0100 -2GN O31 C29 SINGLE n 1.424 0.0100 1.424 0.0100 -2GN C29 C27 SINGLE n 1.506 0.0100 1.506 0.0100 -2GN C18 C16 DOUBLE y 1.391 0.0120 1.391 0.0120 -2GN C18 C22 SINGLE y 1.396 0.0100 1.396 0.0100 -2GN C16 C14 SINGLE y 1.396 0.0100 1.396 0.0100 -2GN C22 CL2 SINGLE n 1.732 0.0100 1.732 0.0100 -2GN C22 C19 DOUBLE y 1.383 0.0100 1.383 0.0100 -2GN C19 C17 SINGLE y 1.388 0.0100 1.388 0.0100 -2GN C17 CL1 SINGLE n 1.737 0.0100 1.737 0.0100 -2GN C17 C14 DOUBLE y 1.387 0.0100 1.387 0.0100 -2GN C14 C13 SINGLE n 1.500 0.0100 1.500 0.0100 -2GN C13 O15 DOUBLE n 1.221 0.0100 1.221 0.0100 -2GN C13 N10 SINGLE n 1.360 0.0157 1.360 0.0157 -2GN N10 C5 SINGLE n 1.377 0.0194 1.377 0.0194 -2GN C5 C2 DOUBLE y 1.385 0.0200 1.385 0.0200 -2GN C5 S7 SINGLE y 1.695 0.0200 1.695 0.0200 -2GN C2 C6 SINGLE n 1.420 0.0100 1.420 0.0100 -2GN C2 C1 SINGLE y 1.375 0.0154 1.375 0.0154 -2GN C6 N11 TRIPLE n 1.149 0.0200 1.149 0.0200 -2GN S7 C3 SINGLE y 1.695 0.0200 1.695 0.0200 -2GN C3 C8 SINGLE n 1.489 0.0122 1.489 0.0122 -2GN C3 C1 DOUBLE y 1.347 0.0200 1.347 0.0200 -2GN C8 N12 SINGLE n 1.464 0.0102 1.464 0.0102 -2GN N12 C9 SINGLE n 1.466 0.0100 1.466 0.0100 -2GN N12 C32 SINGLE n 1.470 0.0100 1.470 0.0100 -2GN C9 C4 SINGLE n 1.514 0.0145 1.514 0.0145 -2GN C4 C1 SINGLE n 1.497 0.0100 1.497 0.0100 -2GN C32 C33 SINGLE n 1.509 0.0100 1.509 0.0100 -2GN C33 C38 DOUBLE y 1.389 0.0102 1.389 0.0102 -2GN C33 C34 SINGLE y 1.389 0.0102 1.389 0.0102 -2GN C38 C37 SINGLE y 1.381 0.0100 1.381 0.0100 -2GN C37 C36 DOUBLE y 1.388 0.0100 1.388 0.0100 -2GN C36 C35 SINGLE y 1.388 0.0100 1.388 0.0100 -2GN C36 C06 SINGLE n 1.467 0.0100 1.467 0.0100 -2GN C35 C34 DOUBLE y 1.381 0.0100 1.381 0.0100 -2GN C06 N01 DOUBLE y 1.327 0.0100 1.327 0.0100 -2GN C06 N02 SINGLE y 1.352 0.0100 1.352 0.0100 -2GN N01 N04 SINGLE y 1.322 0.0100 1.322 0.0100 -2GN N02 N05 DOUBLE y 1.322 0.0100 1.322 0.0100 -2GN N05 N04 SINGLE y 1.309 0.0100 1.309 0.0100 -2GN C28 H281 SINGLE n 1.089 0.0100 0.974 0.0100 -2GN C28 H282 SINGLE n 1.089 0.0100 0.974 0.0100 -2GN C30 H301 SINGLE n 1.089 0.0100 0.974 0.0100 -2GN C30 H302 SINGLE n 1.089 0.0100 0.974 0.0100 -2GN C29 H291 SINGLE n 1.089 0.0100 0.974 0.0100 -2GN C29 H292 SINGLE n 1.089 0.0100 0.974 0.0100 -2GN C27 H271 SINGLE n 1.089 0.0100 0.974 0.0100 -2GN C27 H272 SINGLE n 1.089 0.0100 0.974 0.0100 -2GN C16 H16 SINGLE n 1.082 0.0130 0.930 0.0100 -2GN C19 H19 SINGLE n 1.082 0.0130 0.930 0.0100 -2GN N10 H10 SINGLE n 1.016 0.0100 0.873 0.0200 -2GN C8 H81 SINGLE n 1.089 0.0100 0.972 0.0100 -2GN C8 H82 SINGLE n 1.089 0.0100 0.972 0.0100 -2GN C9 H91 SINGLE n 1.089 0.0100 0.980 0.0143 -2GN C9 H92 SINGLE n 1.089 0.0100 0.980 0.0143 -2GN C4 H41 SINGLE n 1.089 0.0100 0.974 0.0100 -2GN C4 H42 SINGLE n 1.089 0.0100 0.974 0.0100 -2GN C32 H321 SINGLE n 1.089 0.0100 0.982 0.0103 -2GN C32 H322 SINGLE n 1.089 0.0100 0.982 0.0103 -2GN C38 H38 SINGLE n 1.082 0.0130 0.943 0.0173 -2GN C37 H37 SINGLE n 1.082 0.0130 0.932 0.0100 -2GN C35 H35 SINGLE n 1.082 0.0130 0.932 0.0100 -2GN C34 H34 SINGLE n 1.082 0.0130 0.943 0.0173 -2GN N04 H04 SINGLE n 1.016 0.0100 0.887 0.0200 +2GN O25 S21 DOUBLE n 1.429 0.0100 1.429 0.0100 +2GN S21 O24 DOUBLE n 1.429 0.0100 1.429 0.0100 +2GN S21 N23 SINGLE n 1.643 0.0100 1.643 0.0100 +2GN S21 C18 SINGLE n 1.760 0.0145 1.760 0.0145 +2GN N23 C28 SINGLE n 1.473 0.0100 1.473 0.0100 +2GN N23 C27 SINGLE n 1.473 0.0100 1.473 0.0100 +2GN C28 C30 SINGLE n 1.506 0.0112 1.506 0.0112 +2GN C30 O31 SINGLE n 1.422 0.0144 1.422 0.0144 +2GN O31 C29 SINGLE n 1.422 0.0144 1.422 0.0144 +2GN C29 C27 SINGLE n 1.506 0.0112 1.506 0.0112 +2GN C18 C16 DOUBLE y 1.387 0.0149 1.387 0.0149 +2GN C18 C22 SINGLE y 1.391 0.0115 1.391 0.0115 +2GN C16 C14 SINGLE y 1.392 0.0100 1.392 0.0100 +2GN C22 CL2 SINGLE n 1.735 0.0184 1.735 0.0184 +2GN C22 C19 DOUBLE y 1.381 0.0100 1.381 0.0100 +2GN C19 C17 SINGLE y 1.384 0.0100 1.384 0.0100 +2GN C17 CL1 SINGLE n 1.736 0.0176 1.736 0.0176 +2GN C17 C14 DOUBLE y 1.387 0.0100 1.387 0.0100 +2GN C14 C13 SINGLE n 1.497 0.0100 1.497 0.0100 +2GN C13 O15 DOUBLE n 1.220 0.0100 1.220 0.0100 +2GN C13 N10 SINGLE n 1.362 0.0100 1.362 0.0100 +2GN N10 C5 SINGLE n 1.386 0.0128 1.386 0.0128 +2GN C5 C2 DOUBLE y 1.384 0.0143 1.384 0.0143 +2GN C5 S7 SINGLE y 1.727 0.0100 1.727 0.0100 +2GN C2 C6 SINGLE n 1.422 0.0100 1.422 0.0100 +2GN C2 C1 SINGLE y 1.433 0.0100 1.433 0.0100 +2GN C6 N11 TRIPLE n 1.143 0.0100 1.143 0.0100 +2GN S7 C3 SINGLE y 1.734 0.0100 1.734 0.0100 +2GN C3 C8 SINGLE n 1.496 0.0100 1.496 0.0100 +2GN C3 C1 DOUBLE y 1.358 0.0100 1.358 0.0100 +2GN C8 N12 SINGLE n 1.463 0.0100 1.463 0.0100 +2GN N12 C9 SINGLE n 1.468 0.0100 1.468 0.0100 +2GN N12 C32 SINGLE n 1.471 0.0100 1.471 0.0100 +2GN C9 C4 SINGLE n 1.523 0.0100 1.523 0.0100 +2GN C4 C1 SINGLE n 1.499 0.0100 1.499 0.0100 +2GN C32 C33 SINGLE n 1.506 0.0100 1.506 0.0100 +2GN C33 C38 DOUBLE y 1.390 0.0115 1.390 0.0115 +2GN C33 C34 SINGLE y 1.390 0.0115 1.390 0.0115 +2GN C38 C37 SINGLE y 1.384 0.0100 1.384 0.0100 +2GN C37 C36 DOUBLE y 1.391 0.0100 1.391 0.0100 +2GN C36 C35 SINGLE y 1.391 0.0100 1.391 0.0100 +2GN C36 C06 SINGLE n 1.467 0.0100 1.467 0.0100 +2GN C35 C34 DOUBLE y 1.384 0.0100 1.384 0.0100 +2GN C06 N01 DOUBLE y 1.328 0.0100 1.328 0.0100 +2GN C06 N02 SINGLE y 1.350 0.0100 1.350 0.0100 +2GN N01 N04 SINGLE y 1.326 0.0123 1.326 0.0123 +2GN N02 N05 DOUBLE y 1.328 0.0125 1.328 0.0125 +2GN N05 N04 SINGLE y 1.309 0.0100 1.309 0.0100 +2GN C28 H281 SINGLE n 1.092 0.0100 0.979 0.0167 +2GN C28 H282 SINGLE n 1.092 0.0100 0.979 0.0167 +2GN C30 H301 SINGLE n 1.092 0.0100 0.979 0.0170 +2GN C30 H302 SINGLE n 1.092 0.0100 0.979 0.0170 +2GN C29 H291 SINGLE n 1.092 0.0100 0.979 0.0170 +2GN C29 H292 SINGLE n 1.092 0.0100 0.979 0.0170 +2GN C27 H271 SINGLE n 1.092 0.0100 0.979 0.0167 +2GN C27 H272 SINGLE n 1.092 0.0100 0.979 0.0167 +2GN C16 H16 SINGLE n 1.085 0.0150 0.944 0.0125 +2GN C19 H19 SINGLE n 1.085 0.0150 0.939 0.0167 +2GN N10 H10 SINGLE n 1.013 0.0120 0.852 0.0190 +2GN C8 H81 SINGLE n 1.092 0.0100 0.979 0.0131 +2GN C8 H82 SINGLE n 1.092 0.0100 0.979 0.0131 +2GN C9 H91 SINGLE n 1.092 0.0100 0.980 0.0126 +2GN C9 H92 SINGLE n 1.092 0.0100 0.980 0.0126 +2GN C4 H41 SINGLE n 1.092 0.0100 0.976 0.0100 +2GN C4 H42 SINGLE n 1.092 0.0100 0.976 0.0100 +2GN C32 H321 SINGLE n 1.092 0.0100 0.982 0.0141 +2GN C32 H322 SINGLE n 1.092 0.0100 0.982 0.0141 +2GN C38 H38 SINGLE n 1.085 0.0150 0.944 0.0143 +2GN C37 H37 SINGLE n 1.085 0.0150 0.936 0.0123 +2GN C35 H35 SINGLE n 1.085 0.0150 0.936 0.0123 +2GN C34 H34 SINGLE n 1.085 0.0150 0.944 0.0143 +2GN N04 H04 SINGLE n 1.013 0.0120 0.894 0.0200 loop_ _chem_comp_angle.comp_id @@ -177,132 +250,132 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2GN O25 S21 O24 119.764 1.50 -2GN O25 S21 N23 106.552 1.50 -2GN O25 S21 C18 107.830 1.50 -2GN O24 S21 N23 106.552 1.50 -2GN O24 S21 C18 107.830 1.50 -2GN N23 S21 C18 107.501 1.50 -2GN S21 N23 C28 116.463 1.50 -2GN S21 N23 C27 116.463 1.50 -2GN C28 N23 C27 112.437 1.50 -2GN N23 C28 C30 108.366 1.50 -2GN N23 C28 H281 110.025 1.50 -2GN N23 C28 H282 110.025 1.50 -2GN C30 C28 H281 110.011 1.50 -2GN C30 C28 H282 110.011 1.50 -2GN H281 C28 H282 108.374 1.50 -2GN C28 C30 O31 111.284 1.50 -2GN C28 C30 H301 109.378 1.50 -2GN C28 C30 H302 109.378 1.50 -2GN O31 C30 H301 109.195 1.50 -2GN O31 C30 H302 109.195 1.50 -2GN H301 C30 H302 108.175 1.50 -2GN C30 O31 C29 109.829 1.50 -2GN O31 C29 C27 111.284 1.50 -2GN O31 C29 H291 109.195 1.50 -2GN O31 C29 H292 109.195 1.50 -2GN C27 C29 H291 109.378 1.50 -2GN C27 C29 H292 109.378 1.50 -2GN H291 C29 H292 108.175 1.50 -2GN N23 C27 C29 108.366 1.50 -2GN N23 C27 H271 110.025 1.50 -2GN N23 C27 H272 110.025 1.50 -2GN C29 C27 H271 110.011 1.50 -2GN C29 C27 H272 110.011 1.50 -2GN H271 C27 H272 108.374 1.50 -2GN S21 C18 C16 120.645 1.50 -2GN S21 C18 C22 120.454 1.50 -2GN C16 C18 C22 118.901 1.50 -2GN C18 C16 C14 120.619 1.50 -2GN C18 C16 H16 119.994 1.50 -2GN C14 C16 H16 119.388 1.50 -2GN C18 C22 CL2 121.671 1.50 -2GN C18 C22 C19 120.731 1.50 -2GN CL2 C22 C19 117.598 1.50 -2GN C22 C19 C17 120.030 1.50 -2GN C22 C19 H19 119.847 1.50 -2GN C17 C19 H19 120.123 1.50 -2GN C19 C17 CL1 117.437 1.50 -2GN C19 C17 C14 121.679 1.50 -2GN CL1 C17 C14 120.884 1.50 -2GN C16 C14 C17 118.041 1.50 -2GN C16 C14 C13 120.039 2.89 -2GN C17 C14 C13 121.920 1.50 -2GN C14 C13 O15 121.114 1.50 -2GN C14 C13 N10 116.259 1.50 -2GN O15 C13 N10 122.627 1.50 -2GN C13 N10 C5 125.179 2.40 -2GN C13 N10 H10 118.548 1.72 -2GN C5 N10 H10 116.273 2.55 -2GN N10 C5 C2 129.864 2.73 -2GN N10 C5 S7 121.980 3.00 -2GN C2 C5 S7 108.156 3.00 -2GN C5 C2 C6 126.489 3.00 -2GN C5 C2 C1 107.906 1.50 -2GN C6 C2 C1 125.605 2.25 -2GN C2 C6 N11 178.257 1.50 -2GN C5 S7 C3 108.156 3.00 -2GN S7 C3 C8 124.079 3.00 -2GN S7 C3 C1 108.156 3.00 -2GN C8 C3 C1 127.766 2.35 -2GN C3 C8 N12 108.298 1.56 -2GN C3 C8 H81 109.611 1.50 -2GN C3 C8 H82 109.611 1.50 -2GN N12 C8 H81 109.325 1.50 -2GN N12 C8 H82 109.325 1.50 -2GN H81 C8 H82 108.071 1.50 -2GN C8 N12 C9 111.118 1.85 -2GN C8 N12 C32 111.592 1.98 -2GN C9 N12 C32 111.009 1.50 -2GN N12 C9 C4 110.691 1.50 -2GN N12 C9 H91 109.490 1.50 -2GN N12 C9 H92 109.490 1.50 -2GN C4 C9 H91 109.417 1.50 -2GN C4 C9 H92 109.417 1.50 -2GN H91 C9 H92 108.732 1.61 -2GN C9 C4 C1 109.469 2.28 -2GN C9 C4 H41 109.463 1.50 -2GN C9 C4 H42 109.463 1.50 -2GN C1 C4 H41 109.627 1.50 -2GN C1 C4 H42 109.627 1.50 -2GN H41 C4 H42 108.071 1.50 -2GN C2 C1 C3 107.627 1.55 -2GN C2 C1 C4 130.925 2.34 -2GN C3 C1 C4 121.448 1.50 -2GN N12 C32 C33 113.178 1.54 -2GN N12 C32 H321 108.938 1.50 -2GN N12 C32 H322 108.938 1.50 -2GN C33 C32 H321 109.108 1.50 -2GN C33 C32 H322 109.108 1.50 -2GN H321 C32 H322 107.841 1.50 -2GN C32 C33 C38 120.735 1.50 -2GN C32 C33 C34 120.735 1.50 -2GN C38 C33 C34 118.530 1.50 -2GN C33 C38 C37 120.771 1.50 -2GN C33 C38 H38 119.727 1.50 -2GN C37 C38 H38 119.502 1.50 -2GN C38 C37 C36 120.702 1.50 -2GN C38 C37 H37 119.707 1.50 -2GN C36 C37 H37 119.590 1.50 -2GN C37 C36 C35 118.523 1.50 -2GN C37 C36 C06 120.738 1.50 -2GN C35 C36 C06 120.738 1.50 -2GN C36 C35 C34 120.702 1.50 -2GN C36 C35 H35 119.590 1.50 -2GN C34 C35 H35 119.707 1.50 -2GN C33 C34 C35 120.771 1.50 -2GN C33 C34 H34 119.727 1.50 -2GN C35 C34 H34 119.502 1.50 -2GN C36 C06 N01 124.502 1.72 -2GN C36 C06 N02 124.899 1.50 -2GN N01 C06 N02 110.599 1.50 -2GN C06 N01 N04 104.423 1.52 -2GN C06 N02 N05 106.282 1.50 -2GN N02 N05 N04 106.498 1.50 -2GN N01 N04 N05 112.198 1.50 -2GN N01 N04 H04 124.368 1.95 -2GN N05 N04 H04 123.433 2.38 +2GN O25 S21 O24 119.769 1.50 +2GN O25 S21 N23 106.573 1.50 +2GN O25 S21 C18 107.980 1.50 +2GN O24 S21 N23 106.573 1.50 +2GN O24 S21 C18 107.980 1.50 +2GN N23 S21 C18 107.268 2.13 +2GN S21 N23 C28 116.409 1.50 +2GN S21 N23 C27 116.409 1.50 +2GN C28 N23 C27 111.783 1.50 +2GN N23 C28 C30 108.759 1.50 +2GN N23 C28 H281 109.684 1.50 +2GN N23 C28 H282 109.684 1.50 +2GN C30 C28 H281 110.056 1.50 +2GN C30 C28 H282 110.056 1.50 +2GN H281 C28 H282 108.410 1.50 +2GN C28 C30 O31 111.330 1.50 +2GN C28 C30 H301 109.500 1.50 +2GN C28 C30 H302 109.500 1.50 +2GN O31 C30 H301 109.192 1.50 +2GN O31 C30 H302 109.192 1.50 +2GN H301 C30 H302 108.237 1.54 +2GN C30 O31 C29 109.840 1.50 +2GN O31 C29 C27 111.330 1.50 +2GN O31 C29 H291 109.192 1.50 +2GN O31 C29 H292 109.192 1.50 +2GN C27 C29 H291 109.500 1.50 +2GN C27 C29 H292 109.500 1.50 +2GN H291 C29 H292 108.237 1.54 +2GN N23 C27 C29 108.759 1.50 +2GN N23 C27 H271 109.684 1.50 +2GN N23 C27 H272 109.684 1.50 +2GN C29 C27 H271 110.056 1.50 +2GN C29 C27 H272 110.056 1.50 +2GN H271 C27 H272 108.410 1.50 +2GN S21 C18 C16 120.370 1.50 +2GN S21 C18 C22 120.255 1.50 +2GN C16 C18 C22 119.375 1.50 +2GN C18 C16 C14 120.812 1.50 +2GN C18 C16 H16 119.914 1.50 +2GN C14 C16 H16 119.273 1.50 +2GN C18 C22 CL2 121.521 1.50 +2GN C18 C22 C19 120.828 1.50 +2GN CL2 C22 C19 117.651 1.50 +2GN C22 C19 C17 119.100 1.50 +2GN C22 C19 H19 120.399 1.50 +2GN C17 C19 H19 120.501 1.50 +2GN C19 C17 CL1 117.504 1.50 +2GN C19 C17 C14 121.655 1.50 +2GN CL1 C17 C14 120.841 1.50 +2GN C16 C14 C17 118.229 1.50 +2GN C16 C14 C13 119.287 3.00 +2GN C17 C14 C13 122.484 1.50 +2GN C14 C13 O15 122.365 1.50 +2GN C14 C13 N10 116.787 2.51 +2GN O15 C13 N10 120.848 1.50 +2GN C13 N10 C5 124.791 1.50 +2GN C13 N10 H10 118.110 3.00 +2GN C5 N10 H10 117.100 1.50 +2GN N10 C5 C2 127.419 3.00 +2GN N10 C5 S7 122.937 1.50 +2GN C2 C5 S7 109.644 1.50 +2GN C5 C2 C6 123.317 1.50 +2GN C5 C2 C1 111.886 1.50 +2GN C6 C2 C1 124.796 1.50 +2GN C2 C6 N11 180.000 3.00 +2GN C5 S7 C3 95.338 1.50 +2GN S7 C3 C8 122.110 1.50 +2GN S7 C3 C1 112.500 1.50 +2GN C8 C3 C1 125.390 1.50 +2GN C3 C8 N12 109.335 1.57 +2GN C3 C8 H81 109.780 1.50 +2GN C3 C8 H82 109.780 1.50 +2GN N12 C8 H81 109.782 1.50 +2GN N12 C8 H82 109.782 1.50 +2GN H81 C8 H82 108.280 1.50 +2GN C8 N12 C9 110.368 1.50 +2GN C8 N12 C32 110.743 2.04 +2GN C9 N12 C32 111.322 2.82 +2GN N12 C9 C4 111.068 1.50 +2GN N12 C9 H91 109.445 1.50 +2GN N12 C9 H92 109.445 1.50 +2GN C4 C9 H91 109.425 1.50 +2GN C4 C9 H92 109.425 1.50 +2GN H91 C9 H92 108.268 1.50 +2GN C9 C4 C1 110.822 1.50 +2GN C9 C4 H41 109.575 1.50 +2GN C9 C4 H42 109.575 1.50 +2GN C1 C4 H41 109.477 1.50 +2GN C1 C4 H42 109.477 1.50 +2GN H41 C4 H42 108.203 1.50 +2GN C2 C1 C3 110.632 1.50 +2GN C2 C1 C4 127.546 1.50 +2GN C3 C1 C4 121.822 1.50 +2GN N12 C32 C33 113.784 3.00 +2GN N12 C32 H321 108.891 1.50 +2GN N12 C32 H322 108.891 1.50 +2GN C33 C32 H321 109.210 1.50 +2GN C33 C32 H322 109.210 1.50 +2GN H321 C32 H322 107.874 3.00 +2GN C32 C33 C38 120.689 1.61 +2GN C32 C33 C34 120.689 1.61 +2GN C38 C33 C34 118.623 1.50 +2GN C33 C38 C37 120.759 1.50 +2GN C33 C38 H38 119.693 1.50 +2GN C37 C38 H38 119.548 1.50 +2GN C38 C37 C36 120.631 1.50 +2GN C38 C37 H37 119.709 1.50 +2GN C36 C37 H37 119.669 1.50 +2GN C37 C36 C35 118.578 1.50 +2GN C37 C36 C06 120.711 1.50 +2GN C35 C36 C06 120.711 1.50 +2GN C36 C35 C34 120.631 1.50 +2GN C36 C35 H35 119.669 1.50 +2GN C34 C35 H35 119.709 1.50 +2GN C33 C34 C35 120.759 1.50 +2GN C33 C34 H34 119.693 1.50 +2GN C35 C34 H34 119.548 1.50 +2GN C36 C06 N01 124.400 2.03 +2GN C36 C06 N02 124.857 1.50 +2GN N01 C06 N02 110.744 1.50 +2GN C06 N01 N04 104.468 2.02 +2GN C06 N02 N05 106.073 1.50 +2GN N02 N05 N04 106.427 1.50 +2GN N01 N04 N05 112.288 1.82 +2GN N01 N04 H04 124.181 3.00 +2GN N05 N04 H04 123.531 3.00 loop_ _chem_comp_tor.comp_id @@ -314,48 +387,47 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2GN const_14 C13 C14 C16 C18 180.000 10.0 2 -2GN const_25 C17 C19 C22 CL2 180.000 10.0 2 -2GN const_22 CL1 C17 C19 C22 180.000 10.0 2 -2GN const_19 C13 C14 C17 CL1 0.000 10.0 2 -2GN sp2_sp2_3 O15 C13 C14 C16 0.000 5.0 2 -2GN sp2_sp2_7 O15 C13 N10 C5 0.000 5.0 2 -2GN sp2_sp2_9 C2 C5 N10 C13 180.000 5.0 2 -2GN sp3_sp3_56 C28 N23 S21 O25 180.000 10.0 3 -2GN sp2_sp3_13 C16 C18 S21 O25 150.000 10.0 6 -2GN const_31 C6 C2 C5 N10 0.000 10.0 2 -2GN const_67 N10 C5 S7 C3 180.000 10.0 2 -2GN other_tor_1 N11 C6 C2 C5 90.000 10.0 1 -2GN const_33 C3 C1 C2 C6 180.000 10.0 2 -2GN const_41 C8 C3 S7 C5 180.000 10.0 2 -2GN sp2_sp3_4 S7 C3 C8 N12 180.000 10.0 6 -2GN const_36 C2 C1 C3 S7 0.000 10.0 2 -2GN sp3_sp3_2 C3 C8 N12 C32 60.000 10.0 3 -2GN sp3_sp3_8 C4 C9 N12 C32 180.000 10.0 3 -2GN sp3_sp3_64 C33 C32 N12 C8 180.000 10.0 3 -2GN sp3_sp3_13 C1 C4 C9 N12 -60.000 10.0 3 -2GN sp2_sp3_10 C2 C1 C4 C9 180.000 10.0 6 -2GN sp2_sp3_20 C38 C33 C32 N12 -90.000 10.0 6 -2GN const_44 C32 C33 C38 C37 180.000 10.0 2 -2GN const_70 C32 C33 C34 C35 180.000 10.0 2 -2GN const_46 C36 C37 C38 C33 0.000 10.0 2 -2GN const_50 C35 C36 C37 C38 0.000 10.0 2 -2GN const_54 C34 C35 C36 C37 0.000 10.0 2 -2GN sp2_sp2_13 N01 C06 C36 C37 180.000 5.0 2 -2GN const_58 C33 C34 C35 C36 0.000 10.0 2 -2GN const_sp2_sp2_2 C36 C06 N01 N04 180.000 5.0 2 -2GN const_73 C36 C06 N02 N05 180.000 10.0 2 -2GN const_sp2_sp2_3 C06 N01 N04 N05 0.000 5.0 2 -2GN sp3_sp3_23 C30 C28 N23 S21 180.000 10.0 3 -2GN sp3_sp3_59 C29 C27 N23 S21 -60.000 10.0 3 -2GN const_sp2_sp2_7 C06 N02 N05 N04 0.000 5.0 2 -2GN const_sp2_sp2_5 N01 N04 N05 N02 0.000 5.0 2 -2GN sp3_sp3_28 N23 C28 C30 O31 -60.000 10.0 3 -2GN sp3_sp3_37 C28 C30 O31 C29 60.000 10.0 3 -2GN sp3_sp3_40 C27 C29 O31 C30 -60.000 10.0 3 -2GN sp3_sp3_43 N23 C27 C29 O31 60.000 10.0 3 -2GN const_sp2_sp2_9 C14 C16 C18 S21 180.000 5.0 2 -2GN const_65 S21 C18 C22 CL2 0.000 10.0 2 +2GN const_0 C13 C14 C16 C18 180.000 0.0 1 +2GN const_1 C17 C19 C22 CL2 180.000 0.0 1 +2GN const_2 CL1 C17 C19 C22 180.000 0.0 1 +2GN const_3 C13 C14 C17 CL1 0.000 0.0 1 +2GN sp2_sp2_1 O15 C13 C14 C16 0.000 5.0 2 +2GN sp2_sp2_2 O15 C13 N10 C5 0.000 5.0 2 +2GN sp2_sp2_3 C2 C5 N10 C13 180.000 5.0 2 +2GN sp3_sp3_1 C28 N23 S21 O25 180.000 10.0 3 +2GN sp2_sp3_1 C16 C18 S21 O25 150.000 20.0 6 +2GN const_4 C6 C2 C5 N10 0.000 0.0 1 +2GN const_5 N10 C5 S7 C3 180.000 0.0 1 +2GN const_6 C3 C1 C2 C6 180.000 0.0 1 +2GN const_7 C8 C3 S7 C5 180.000 0.0 1 +2GN sp2_sp3_2 S7 C3 C8 N12 180.000 20.0 6 +2GN const_8 C2 C1 C3 S7 0.000 0.0 1 +2GN sp3_sp3_2 C3 C8 N12 C32 60.000 10.0 3 +2GN sp3_sp3_3 C4 C9 N12 C32 180.000 10.0 3 +2GN sp3_sp3_4 C33 C32 N12 C8 180.000 10.0 3 +2GN sp3_sp3_5 C1 C4 C9 N12 -60.000 10.0 3 +2GN sp2_sp3_3 C2 C1 C4 C9 180.000 20.0 6 +2GN sp2_sp3_4 C38 C33 C32 N12 -90.000 20.0 6 +2GN const_9 C32 C33 C38 C37 180.000 0.0 1 +2GN const_10 C32 C33 C34 C35 180.000 0.0 1 +2GN const_11 C36 C37 C38 C33 0.000 0.0 1 +2GN const_12 C35 C36 C37 C38 0.000 0.0 1 +2GN const_13 C34 C35 C36 C37 0.000 0.0 1 +2GN sp2_sp2_4 N01 C06 C36 C37 180.000 5.0 2 +2GN const_14 C33 C34 C35 C36 0.000 0.0 1 +2GN const_15 C36 C06 N01 N04 180.000 0.0 1 +2GN const_16 C36 C06 N02 N05 180.000 0.0 1 +2GN const_17 C06 N01 N04 N05 0.000 0.0 1 +2GN sp3_sp3_6 C30 C28 N23 S21 180.000 10.0 3 +2GN sp3_sp3_7 C29 C27 N23 S21 -60.000 10.0 3 +2GN const_18 C06 N02 N05 N04 0.000 0.0 1 +2GN const_19 N01 N04 N05 N02 0.000 0.0 1 +2GN sp3_sp3_8 N23 C28 C30 O31 -60.000 10.0 3 +2GN sp3_sp3_9 C28 C30 O31 C29 60.000 10.0 3 +2GN sp3_sp3_10 C27 C29 O31 C30 -60.000 10.0 3 +2GN sp3_sp3_11 N23 C27 C29 O31 60.000 10.0 3 +2GN const_20 C14 C16 C18 S21 180.000 0.0 1 +2GN const_21 S21 C18 C22 CL2 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -367,7 +439,7 @@ _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign 2GN chir_1 S21 O25 O24 N23 both 2GN chir_2 N23 S21 C28 C27 both -2GN chir_3 N12 C8 C32 C9 negative +2GN chir_3 N12 C8 C32 C9 both loop_ _chem_comp_plane_atom.comp_id @@ -386,15 +458,15 @@ _chem_comp_plane_atom.dist_esd 2GN plan-1 H16 0.020 2GN plan-1 H19 0.020 2GN plan-1 S21 0.020 -2GN plan-2 C1 0.020 -2GN plan-2 C2 0.020 -2GN plan-2 C3 0.020 -2GN plan-2 C4 0.020 -2GN plan-2 C5 0.020 -2GN plan-2 C6 0.020 -2GN plan-2 C8 0.020 +2GN plan-2 C1 0.020 +2GN plan-2 C2 0.020 +2GN plan-2 C3 0.020 +2GN plan-2 C4 0.020 +2GN plan-2 C5 0.020 +2GN plan-2 C6 0.020 +2GN plan-2 C8 0.020 2GN plan-2 N10 0.020 -2GN plan-2 S7 0.020 +2GN plan-2 S7 0.020 2GN plan-3 C06 0.020 2GN plan-3 C32 0.020 2GN plan-3 C33 0.020 @@ -419,30 +491,70 @@ _chem_comp_plane_atom.dist_esd 2GN plan-5 N10 0.020 2GN plan-5 O15 0.020 2GN plan-6 C13 0.020 -2GN plan-6 C5 0.020 +2GN plan-6 C5 0.020 2GN plan-6 H10 0.020 2GN plan-6 N10 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2GN ring-1 C18 YES +2GN ring-1 C16 YES +2GN ring-1 C22 YES +2GN ring-1 C19 YES +2GN ring-1 C17 YES +2GN ring-1 C14 YES +2GN ring-2 C5 YES +2GN ring-2 C2 YES +2GN ring-2 S7 YES +2GN ring-2 C3 YES +2GN ring-2 C1 YES +2GN ring-3 C3 NO +2GN ring-3 C8 NO +2GN ring-3 N12 NO +2GN ring-3 C9 NO +2GN ring-3 C4 NO +2GN ring-3 C1 NO +2GN ring-4 C33 YES +2GN ring-4 C38 YES +2GN ring-4 C37 YES +2GN ring-4 C36 YES +2GN ring-4 C35 YES +2GN ring-4 C34 YES +2GN ring-5 C06 YES +2GN ring-5 N01 YES +2GN ring-5 N02 YES +2GN ring-5 N05 YES +2GN ring-5 N04 YES +2GN ring-6 N23 NO +2GN ring-6 C28 NO +2GN ring-6 C30 NO +2GN ring-6 O31 NO +2GN ring-6 C29 NO +2GN ring-6 C27 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2GN SMILES ACDLabs 12.01 O=S(=O)(N1CCOCC1)c2cc(c(Cl)cc2Cl)C(=O)Nc3sc4c(c3C#N)CCN(C4)Cc6ccc(c5nnnn5)cc6 -2GN InChI InChI 1.03 InChI=1S/C27H24Cl2N8O4S2/c28-21-12-22(29)24(43(39,40)37-7-9-41-10-8-37)11-19(21)26(38)31-27-20(13-30)18-5-6-36(15-23(18)42-27)14-16-1-3-17(4-2-16)25-32-34-35-33-25/h1-4,11-12H,5-10,14-15H2,(H,31,38)(H,32,33,34,35) -2GN InChIKey InChI 1.03 KXJHJZRFLLSTJD-UHFFFAOYSA-N -2GN SMILES_CANONICAL CACTVS 3.385 Clc1cc(Cl)c(cc1C(=O)Nc2sc3CN(CCc3c2C#N)Cc4ccc(cc4)c5n[nH]nn5)[S](=O)(=O)N6CCOCC6 -2GN SMILES CACTVS 3.385 Clc1cc(Cl)c(cc1C(=O)Nc2sc3CN(CCc3c2C#N)Cc4ccc(cc4)c5n[nH]nn5)[S](=O)(=O)N6CCOCC6 -2GN SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cc(ccc1CN2CCc3c(sc(c3C#N)NC(=O)c4cc(c(cc4Cl)Cl)S(=O)(=O)N5CCOCC5)C2)c6n[nH]nn6 -2GN SMILES "OpenEye OEToolkits" 1.9.2 c1cc(ccc1CN2CCc3c(sc(c3C#N)NC(=O)c4cc(c(cc4Cl)Cl)S(=O)(=O)N5CCOCC5)C2)c6n[nH]nn6 +2GN SMILES ACDLabs 12.01 "O=S(=O)(N1CCOCC1)c2cc(c(Cl)cc2Cl)C(=O)Nc3sc4c(c3C#N)CCN(C4)Cc6ccc(c5nnnn5)cc6" +2GN InChI InChI 1.03 "InChI=1S/C27H24Cl2N8O4S2/c28-21-12-22(29)24(43(39,40)37-7-9-41-10-8-37)11-19(21)26(38)31-27-20(13-30)18-5-6-36(15-23(18)42-27)14-16-1-3-17(4-2-16)25-32-34-35-33-25/h1-4,11-12H,5-10,14-15H2,(H,31,38)(H,32,33,34,35)" +2GN InChIKey InChI 1.03 KXJHJZRFLLSTJD-UHFFFAOYSA-N +2GN SMILES_CANONICAL CACTVS 3.385 "Clc1cc(Cl)c(cc1C(=O)Nc2sc3CN(CCc3c2C#N)Cc4ccc(cc4)c5n[nH]nn5)[S](=O)(=O)N6CCOCC6" +2GN SMILES CACTVS 3.385 "Clc1cc(Cl)c(cc1C(=O)Nc2sc3CN(CCc3c2C#N)Cc4ccc(cc4)c5n[nH]nn5)[S](=O)(=O)N6CCOCC6" +2GN SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CN2CCc3c(sc(c3C#N)NC(=O)c4cc(c(cc4Cl)Cl)S(=O)(=O)N5CCOCC5)C2)c6n[nH]nn6" +2GN SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CN2CCc3c(sc(c3C#N)NC(=O)c4cc(c(cc4Cl)Cl)S(=O)(=O)N5CCOCC5)C2)c6n[nH]nn6" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2GN acedrg 243 "dictionary generator" -2GN acedrg_database 11 "data source" -2GN rdkit 2017.03.2 "Chemoinformatics tool" -2GN refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2GN acedrg 326 "dictionary generator" +2GN acedrg_database 12 "data source" +2GN rdkit 2023.03.3 "Chemoinformatics tool" +2GN servalcat 0.4.120 'optimization tool' diff --git a/2/2GT.cif b/2/2GT.cif index f6e3a5abd..c69ab6a85 100644 --- a/2/2GT.cif +++ b/2/2GT.cif @@ -13,104 +13,150 @@ data_comp_2GT loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2GT P P P 0 3.221 0.239 -4.376 -2GT OP1 O O 0 4.242 1.166 -5.007 -2GT OP2 O OP -1 1.791 0.631 -4.697 -2GT "O5'" O O2 0 3.381 0.428 -2.781 -2GT "C5'" C CH2 0 2.560 -0.376 -1.897 -2GT "C4'" C CH1 0 2.841 0.010 -0.465 -2GT "O4'" O O2 0 2.506 1.409 -0.264 -2GT "C1'" C CH1 0 1.427 1.528 0.642 -2GT N1 N NR6 0 0.485 2.570 0.147 -2GT C6 C CR16 0 0.067 2.570 -1.180 -2GT C2 C CR6 0 0.023 3.529 1.034 -2GT O2 O O 0 0.348 3.580 2.215 -2GT N3 N NR16 0 -0.847 4.448 0.492 -2GT C4 C CR6 0 -1.299 4.509 -0.817 -2GT O4 O O 0 -2.084 5.401 -1.154 -2GT C5 C CR6 0 -0.784 3.478 -1.695 -2GT C5M C CH3 0 -1.220 3.466 -3.131 -2GT "C2'" C CH1 0 0.798 0.137 0.747 -2GT "O2'" O O2 0 0.125 -0.018 1.995 -2GT "CB'" C CH2 0 -0.758 -1.127 2.083 -2GT "CC'" C CSP 0 -1.333 -1.242 3.422 -2GT "CD'" C CSP 0 -1.749 -1.369 4.509 -2GT "C3'" C CH1 0 2.039 -0.745 0.604 -2GT "O3'" O OH1 0 2.780 -0.858 1.812 -2GT OP3 O OP -1 3.506 -1.226 -4.649 -2GT "H5'" H H 0 2.764 -1.335 -2.029 -2GT "H5''" H H 0 1.604 -0.228 -2.100 -2GT "H4'" H H 0 3.800 -0.110 -0.298 -2GT "H1'" H H 0 1.783 1.785 1.518 -2GT H6 H H 0 0.406 1.892 -1.753 -2GT HN3 H H 0 -1.148 5.073 1.057 -2GT H71 H H 0 -1.184 4.368 -3.490 -2GT H72 H H 0 -2.130 3.132 -3.192 -2GT H73 H H 0 -0.632 2.892 -3.647 -2GT "H2'" H H 0 0.176 -0.024 -0.004 -2GT "HB'1" H H 0 -0.263 -1.950 1.864 -2GT "HB'2" H H 0 -1.480 -1.016 1.422 -2GT "HD'" H H 0 -2.085 -1.504 5.392 -2GT "H3'" H H 0 1.783 -1.644 0.271 -2GT "HO3'" H H 0 2.382 -1.405 2.326 +2GT P P P P 0 3.158 0.193 -4.414 +2GT OP1 O1P O O 0 4.077 1.242 -5.021 +2GT OP2 O2P O OP -1 1.686 0.541 -4.592 +2GT "O5'" O5* O O2 0 3.458 0.222 -2.820 +2GT "C5'" C5* C CH2 0 2.744 -0.637 -1.903 +2GT "C4'" C4* C CH1 0 2.859 -0.094 -0.495 +2GT "O4'" O4* O O2 0 2.429 1.288 -0.452 +2GT "C1'" C1* C CH1 0 1.447 1.487 0.547 +2GT N1 N1 N NH0 0 0.468 2.515 0.094 +2GT C6 C6 C CR16 0 0.140 2.657 -1.247 +2GT C2 C2 C CR6 0 -0.127 3.323 1.050 +2GT O2 O2 O O 0 0.114 3.242 2.245 +2GT N3 N3 N NH1 0 -1.021 4.241 0.557 +2GT C4 C4 C CR6 0 -1.385 4.435 -0.761 +2GT O4 O4 O O 0 -2.212 5.312 -1.046 +2GT C5 C5 C CR6 0 -0.740 3.560 -1.713 +2GT C5M C5M C CH3 0 -1.073 3.703 -3.173 +2GT "C2'" C2* C CH1 0 0.830 0.100 0.791 +2GT "O2'" O2* O O2 0 0.299 -0.003 2.116 +2GT "CB'" CB' C CH2 0 -1.054 -0.438 2.257 +2GT "CC'" CC' C CSP 0 -1.317 -0.908 3.619 +2GT "CD'" CD' C CSP 0 -1.528 -1.297 4.709 +2GT "C3'" C3* C CH1 0 2.035 -0.826 0.579 +2GT "O3'" O3* O OH1 0 2.829 -1.019 1.747 +2GT OP3 O3P O OP -1 3.490 -1.214 -4.892 +2GT "H5'" H5' H H 0 3.123 -1.552 -1.937 +2GT "H5''" H5'' H H 0 1.788 -0.685 -2.166 +2GT "H4'" H4' H H 0 3.815 -0.130 -0.237 +2GT "H1'" H1' H H 0 1.899 1.799 1.376 +2GT H6 H6 H H 0 0.557 2.086 -1.881 +2GT HN3 HN3 H H 0 -1.403 4.764 1.163 +2GT H71 H71 H H 0 -2.018 3.908 -3.276 +2GT H72 H72 H H 0 -0.875 2.873 -3.641 +2GT H73 H73 H H 0 -0.545 4.422 -3.559 +2GT "H2'" H2' H H 0 0.140 -0.110 0.097 +2GT "HB'1" HB'1 H H 0 -1.239 -1.169 1.626 +2GT "HB'2" HB'2 H H 0 -1.655 0.309 2.047 +2GT "HD'" HD' H H 0 -1.698 -1.614 5.592 +2GT "H3'" H3' H H 0 1.708 -1.705 0.254 +2GT "HO3'" HO3' H H 0 2.430 -1.513 2.299 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2GT P P(OC)(O)3 +2GT OP1 O(PO3) +2GT OP2 O(PO3) +2GT "O5'" O(CC[5]HH)(PO3) +2GT "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +2GT "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +2GT "O4'" O[5](C[5]N[6a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +2GT "C1'" C[5](N[6a]C[6a]2)(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>} +2GT N1 N[6a](C[5]C[5]O[5]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,1|O<2>,2|H<1>,3|C<4>} +2GT C6 C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|O<1>} +2GT C2 C[6a](N[6a]C[6a]C[5])(N[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>} +2GT O2 O(C[6a]N[6a]2) +2GT N3 N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<3>,2|C<4>} +2GT C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +2GT O4 O(C[6a]C[6a]N[6a]) +2GT C5 C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CH3){1|C<3>,1|C<4>,1|H<1>} +2GT C5M C(C[6a]C[6a]2)(H)3 +2GT "C2'" C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(OC)(H){1|C<4>,1|H<1>,2|C<3>} +2GT "O2'" O(C[5]C[5]2H)(CCHH) +2GT "CB'" C(OC[5])(CC)(H)2 +2GT "CC'" C(CHHO)(CH) +2GT "CD'" C(CC)(H) +2GT "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +2GT "O3'" O(C[5]C[5]2H)(H) +2GT OP3 O(PO3) +2GT "H5'" H(CC[5]HO) +2GT "H5''" H(CC[5]HO) +2GT "H4'" H(C[5]C[5]O[5]C) +2GT "H1'" H(C[5]N[6a]C[5]O[5]) +2GT H6 H(C[6a]C[6a]N[6a]) +2GT HN3 H(N[6a]C[6a]2) +2GT H71 H(CC[6a]HH) +2GT H72 H(CC[6a]HH) +2GT H73 H(CC[6a]HH) +2GT "H2'" H(C[5]C[5]2O) +2GT "HB'1" H(CCHO) +2GT "HB'2" H(CCHO) +2GT "HD'" H(CC) +2GT "H3'" H(C[5]C[5]2O) +2GT "HO3'" H(OC[5]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2GT P OP1 DOUBLE n 1.517 0.0192 1.517 0.0192 -2GT P OP2 SINGLE n 1.517 0.0192 1.517 0.0192 -2GT P "O5'" SINGLE n 1.614 0.0178 1.614 0.0178 -2GT P OP3 SINGLE n 1.517 0.0192 1.517 0.0192 -2GT "O5'" "C5'" SINGLE n 1.450 0.0166 1.450 0.0166 +2GT P OP1 DOUBLE n 1.521 0.0200 1.521 0.0200 +2GT P OP2 SINGLE n 1.521 0.0200 1.521 0.0200 +2GT P "O5'" SINGLE n 1.621 0.0100 1.621 0.0100 +2GT P OP3 SINGLE n 1.521 0.0200 1.521 0.0200 +2GT "O5'" "C5'" SINGLE n 1.444 0.0118 1.444 0.0118 2GT "C5'" "C4'" SINGLE n 1.509 0.0100 1.509 0.0100 -2GT "C4'" "O4'" SINGLE n 1.451 0.0111 1.451 0.0111 -2GT "C4'" "C3'" SINGLE n 1.535 0.0100 1.535 0.0100 +2GT "C4'" "O4'" SINGLE n 1.445 0.0100 1.445 0.0100 +2GT "C4'" "C3'" SINGLE n 1.532 0.0100 1.532 0.0100 2GT "O4'" "C1'" SINGLE n 1.412 0.0100 1.412 0.0100 -2GT "C1'" N1 SINGLE n 1.476 0.0133 1.476 0.0133 -2GT "C1'" "C2'" SINGLE n 1.531 0.0100 1.531 0.0100 -2GT N1 C6 SINGLE y 1.386 0.0100 1.386 0.0100 -2GT N1 C2 SINGLE y 1.376 0.0100 1.376 0.0100 -2GT C6 C5 DOUBLE y 1.343 0.0112 1.343 0.0112 -2GT C2 O2 DOUBLE n 1.224 0.0111 1.224 0.0111 +2GT "C1'" N1 SINGLE n 1.477 0.0120 1.477 0.0120 +2GT "C1'" "C2'" SINGLE n 1.536 0.0135 1.536 0.0135 +2GT N1 C6 SINGLE y 1.383 0.0100 1.383 0.0100 +2GT N1 C2 SINGLE y 1.382 0.0100 1.382 0.0100 +2GT C6 C5 DOUBLE y 1.343 0.0100 1.343 0.0100 +2GT C2 O2 DOUBLE n 1.221 0.0100 1.221 0.0100 2GT C2 N3 SINGLE y 1.373 0.0100 1.373 0.0100 -2GT N3 C4 SINGLE y 1.383 0.0100 1.383 0.0100 -2GT C4 O4 DOUBLE n 1.234 0.0141 1.234 0.0141 +2GT N3 C4 SINGLE y 1.382 0.0107 1.382 0.0107 +2GT C4 O4 DOUBLE n 1.238 0.0156 1.238 0.0156 2GT C4 C5 SINGLE y 1.446 0.0100 1.446 0.0100 -2GT C5 C5M SINGLE n 1.500 0.0100 1.500 0.0100 -2GT "C2'" "O2'" SINGLE n 1.425 0.0114 1.425 0.0114 -2GT "C2'" "C3'" SINGLE n 1.530 0.0134 1.530 0.0134 -2GT "O2'" "CB'" SINGLE n 1.420 0.0100 1.420 0.0100 -2GT "CB'" "CC'" SINGLE n 1.462 0.0100 1.462 0.0100 -2GT "CC'" "CD'" TRIPLE n 1.171 0.0134 1.171 0.0134 +2GT C5 C5M SINGLE n 1.501 0.0142 1.501 0.0142 +2GT "C2'" "O2'" SINGLE n 1.417 0.0152 1.417 0.0152 +2GT "C2'" "C3'" SINGLE n 1.530 0.0100 1.530 0.0100 +2GT "O2'" "CB'" SINGLE n 1.421 0.0111 1.421 0.0111 +2GT "CB'" "CC'" SINGLE n 1.465 0.0100 1.465 0.0100 +2GT "CC'" "CD'" TRIPLE n 1.177 0.0139 1.177 0.0139 2GT "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 -2GT "C5'" "H5'" SINGLE n 1.089 0.0100 0.989 0.0200 -2GT "C5'" "H5''" SINGLE n 1.089 0.0100 0.989 0.0200 -2GT "C4'" "H4'" SINGLE n 1.089 0.0100 0.981 0.0200 -2GT "C1'" "H1'" SINGLE n 1.089 0.0100 0.981 0.0118 -2GT C6 H6 SINGLE n 1.082 0.0130 0.951 0.0200 -2GT N3 HN3 SINGLE n 1.016 0.0100 0.893 0.0200 -2GT C5M H71 SINGLE n 1.089 0.0100 0.971 0.0135 -2GT C5M H72 SINGLE n 1.089 0.0100 0.971 0.0135 -2GT C5M H73 SINGLE n 1.089 0.0100 0.971 0.0135 -2GT "C2'" "H2'" SINGLE n 1.089 0.0100 0.988 0.0200 -2GT "CB'" "HB'1" SINGLE n 1.089 0.0100 0.985 0.0100 -2GT "CB'" "HB'2" SINGLE n 1.089 0.0100 0.985 0.0100 -2GT "CD'" "HD'" SINGLE n 1.048 0.0100 0.950 0.0200 -2GT "C3'" "H3'" SINGLE n 1.089 0.0100 0.992 0.0200 -2GT "O3'" "HO3'" SINGLE n 0.970 0.0120 0.849 0.0200 +2GT "C5'" "H5'" SINGLE n 1.092 0.0100 0.991 0.0200 +2GT "C5'" "H5''" SINGLE n 1.092 0.0100 0.991 0.0200 +2GT "C4'" "H4'" SINGLE n 1.092 0.0100 0.990 0.0200 +2GT "C1'" "H1'" SINGLE n 1.092 0.0100 0.992 0.0194 +2GT C6 H6 SINGLE n 1.085 0.0150 0.951 0.0200 +2GT N3 HN3 SINGLE n 1.013 0.0120 0.887 0.0200 +2GT C5M H71 SINGLE n 1.092 0.0100 0.972 0.0144 +2GT C5M H72 SINGLE n 1.092 0.0100 0.972 0.0144 +2GT C5M H73 SINGLE n 1.092 0.0100 0.972 0.0144 +2GT "C2'" "H2'" SINGLE n 1.092 0.0100 1.000 0.0100 +2GT "CB'" "HB'1" SINGLE n 1.092 0.0100 0.980 0.0185 +2GT "CB'" "HB'2" SINGLE n 1.092 0.0100 0.980 0.0185 +2GT "CD'" "HD'" SINGLE n 1.044 0.0220 0.953 0.0200 +2GT "C3'" "H3'" SINGLE n 1.092 0.0100 0.991 0.0200 +2GT "O3'" "HO3'" SINGLE n 0.972 0.0180 0.839 0.0200 loop_ _chem_comp_angle.comp_id @@ -119,78 +165,78 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2GT OP1 P OP2 112.864 1.69 -2GT OP1 P "O5'" 105.808 2.07 -2GT OP1 P OP3 112.864 1.69 -2GT OP2 P "O5'" 105.808 2.07 -2GT OP2 P OP3 112.864 1.69 -2GT "O5'" P OP3 105.808 2.07 -2GT P "O5'" "C5'" 118.783 1.50 -2GT "O5'" "C5'" "C4'" 109.342 1.50 -2GT "O5'" "C5'" "H5'" 109.845 1.50 -2GT "O5'" "C5'" "H5''" 109.845 1.50 -2GT "C4'" "C5'" "H5'" 109.624 1.50 -2GT "C4'" "C5'" "H5''" 109.624 1.50 -2GT "H5'" "C5'" "H5''" 108.472 1.50 -2GT "C5'" "C4'" "O4'" 109.615 1.50 -2GT "C5'" "C4'" "C3'" 116.008 1.52 -2GT "C5'" "C4'" "H4'" 108.268 1.50 -2GT "O4'" "C4'" "C3'" 104.439 1.50 -2GT "O4'" "C4'" "H4'" 108.698 1.50 -2GT "C3'" "C4'" "H4'" 109.363 1.86 -2GT "C4'" "O4'" "C1'" 109.578 1.50 -2GT "O4'" "C1'" N1 108.667 1.50 -2GT "O4'" "C1'" "C2'" 106.391 1.51 -2GT "O4'" "C1'" "H1'" 109.327 1.50 -2GT N1 "C1'" "C2'" 113.620 1.99 -2GT N1 "C1'" "H1'" 109.166 1.50 -2GT "C2'" "C1'" "H1'" 109.527 1.54 -2GT "C1'" N1 C6 121.311 1.50 -2GT "C1'" N1 C2 117.446 1.50 -2GT C6 N1 C2 121.243 1.50 -2GT N1 C6 C5 123.296 1.50 -2GT N1 C6 H6 117.926 1.56 -2GT C5 C6 H6 118.779 1.68 -2GT N1 C2 O2 122.872 1.50 -2GT N1 C2 N3 114.786 1.50 -2GT O2 C2 N3 122.342 1.50 -2GT C2 N3 C4 127.106 1.50 -2GT C2 N3 HN3 115.584 1.79 -2GT C4 N3 HN3 117.311 1.81 -2GT N3 C4 O4 119.787 1.50 -2GT N3 C4 C5 115.265 1.50 -2GT O4 C4 C5 124.948 1.50 -2GT C6 C5 C4 118.305 1.50 -2GT C6 C5 C5M 123.045 1.50 -2GT C4 C5 C5M 118.650 1.50 -2GT C5 C5M H71 109.652 1.50 -2GT C5 C5M H72 109.652 1.50 -2GT C5 C5M H73 109.652 1.50 -2GT H71 C5M H72 109.348 1.50 -2GT H71 C5M H73 109.348 1.50 -2GT H72 C5M H73 109.348 1.50 -2GT "C1'" "C2'" "O2'" 110.738 2.44 -2GT "C1'" "C2'" "C3'" 101.207 1.50 -2GT "C1'" "C2'" "H2'" 110.561 1.96 -2GT "O2'" "C2'" "C3'" 112.623 3.00 -2GT "O2'" "C2'" "H2'" 110.257 1.68 -2GT "C3'" "C2'" "H2'" 110.255 2.04 -2GT "C2'" "O2'" "CB'" 114.719 2.29 -2GT "O2'" "CB'" "CC'" 111.252 1.52 -2GT "O2'" "CB'" "HB'1" 108.980 1.50 -2GT "O2'" "CB'" "HB'2" 108.980 1.50 -2GT "CC'" "CB'" "HB'1" 109.560 1.50 -2GT "CC'" "CB'" "HB'2" 109.560 1.50 -2GT "HB'1" "CB'" "HB'2" 108.181 1.50 -2GT "CB'" "CC'" "CD'" 177.632 1.50 -2GT "CC'" "CD'" "HD'" 179.396 1.50 -2GT "C4'" "C3'" "C2'" 102.352 1.50 -2GT "C4'" "C3'" "O3'" 111.281 2.46 -2GT "C4'" "C3'" "H3'" 110.452 2.54 -2GT "C2'" "C3'" "O3'" 112.463 2.73 -2GT "C2'" "C3'" "H3'" 110.255 2.04 -2GT "O3'" "C3'" "H3'" 110.380 1.67 -2GT "C3'" "O3'" "HO3'" 108.744 3.00 +2GT OP1 P OP2 112.951 3.00 +2GT OP1 P "O5'" 105.989 3.00 +2GT OP1 P OP3 112.951 3.00 +2GT OP2 P "O5'" 105.989 3.00 +2GT OP2 P OP3 112.951 3.00 +2GT "O5'" P OP3 105.989 3.00 +2GT P "O5'" "C5'" 120.200 3.00 +2GT "O5'" "C5'" "C4'" 109.454 1.61 +2GT "O5'" "C5'" "H5'" 109.882 1.50 +2GT "O5'" "C5'" "H5''" 109.882 1.50 +2GT "C4'" "C5'" "H5'" 109.589 1.50 +2GT "C4'" "C5'" "H5''" 109.589 1.50 +2GT "H5'" "C5'" "H5''" 108.471 1.50 +2GT "C5'" "C4'" "O4'" 110.351 1.93 +2GT "C5'" "C4'" "C3'" 115.288 1.50 +2GT "C5'" "C4'" "H4'" 108.351 1.59 +2GT "O4'" "C4'" "C3'" 105.071 1.50 +2GT "O4'" "C4'" "H4'" 108.778 1.50 +2GT "C3'" "C4'" "H4'" 109.322 2.54 +2GT "C4'" "O4'" "C1'" 109.821 1.50 +2GT "O4'" "C1'" N1 108.138 1.50 +2GT "O4'" "C1'" "C2'" 106.317 2.77 +2GT "O4'" "C1'" "H1'" 109.439 1.50 +2GT N1 "C1'" "C2'" 113.630 2.26 +2GT N1 "C1'" "H1'" 109.374 1.50 +2GT "C2'" "C1'" "H1'" 109.683 1.50 +2GT "C1'" N1 C6 120.382 1.50 +2GT "C1'" N1 C2 118.305 1.50 +2GT C6 N1 C2 121.313 1.50 +2GT N1 C6 C5 123.326 1.50 +2GT N1 C6 H6 117.928 1.83 +2GT C5 C6 H6 118.746 2.96 +2GT N1 C2 O2 123.003 1.50 +2GT N1 C2 N3 114.642 1.50 +2GT O2 C2 N3 122.355 1.50 +2GT C2 N3 C4 127.159 1.50 +2GT C2 N3 HN3 115.591 3.00 +2GT C4 N3 HN3 117.250 3.00 +2GT N3 C4 O4 119.782 1.50 +2GT N3 C4 C5 115.371 1.50 +2GT O4 C4 C5 124.847 1.50 +2GT C6 C5 C4 118.189 1.50 +2GT C6 C5 C5M 123.065 1.50 +2GT C4 C5 C5M 118.746 1.50 +2GT C5 C5M H71 109.616 1.50 +2GT C5 C5M H72 109.616 1.50 +2GT C5 C5M H73 109.616 1.50 +2GT H71 C5M H72 109.334 1.91 +2GT H71 C5M H73 109.334 1.91 +2GT H72 C5M H73 109.334 1.91 +2GT "C1'" "C2'" "O2'" 111.051 2.25 +2GT "C1'" "C2'" "C3'" 101.790 1.50 +2GT "C1'" "C2'" "H2'" 111.550 1.50 +2GT "O2'" "C2'" "C3'" 112.208 3.00 +2GT "O2'" "C2'" "H2'" 110.191 2.23 +2GT "C3'" "C2'" "H2'" 110.368 2.92 +2GT "C2'" "O2'" "CB'" 114.551 1.50 +2GT "O2'" "CB'" "CC'" 111.971 2.72 +2GT "O2'" "CB'" "HB'1" 109.004 1.50 +2GT "O2'" "CB'" "HB'2" 109.004 1.50 +2GT "CC'" "CB'" "HB'1" 109.561 1.50 +2GT "CC'" "CB'" "HB'2" 109.561 1.50 +2GT "HB'1" "CB'" "HB'2" 108.265 1.50 +2GT "CB'" "CC'" "CD'" 180.000 3.00 +2GT "CC'" "CD'" "HD'" 180.000 3.00 +2GT "C4'" "C3'" "C2'" 102.511 1.50 +2GT "C4'" "C3'" "O3'" 110.713 3.00 +2GT "C4'" "C3'" "H3'" 110.577 3.00 +2GT "C2'" "C3'" "O3'" 112.059 3.00 +2GT "C2'" "C3'" "H3'" 110.368 2.92 +2GT "O3'" "C3'" "H3'" 110.541 2.08 +2GT "C3'" "O3'" "HO3'" 109.389 3.00 loop_ _chem_comp_tor.comp_id @@ -202,33 +248,25 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2GT C2e-chi "O4'" "C1'" N1 C2 210.000 10.000 6 -2GT C2e-nyu0 "C4'" "O4'" "C1'" "C2" 340.700 6.300 1 -2GT C2e-nyu1 "O4'" "C1'" "C2'" "C3'" 32.800 4.900 1 -2GT C2e-nyu2 "C1'" "C2'" "C3'" "C4'" 326.9 3.600 1 -2GT C2e-nyu3 "C2'" "C3'" "C4'" "O4'" 22.600 4.500 1 -2GT C2e-nyu4 "C3'" "C4'" "O4'" "C1'" 357.700 6.100 1 -2GT C3e-chi "O4'" "C1'" N1 C2 210.000 10.000 6 -2GT C3e-nyu0 "C4'" "O4'" "C1'" "C2'" 2.8 6.100 1 -2GT C3e-nyu1 "O4'" "C1'" "C2'" "C3'" 335.00 4.900 1 -2GT C3e-nyu2 "C1'" "C2'" "C3'" "C4'" 35.9 2.800 1 -2GT C3e-nyu3 "C2'" "C3'" "C4'" "O4'" 324.700 3.100 1 -2GT C3e-nyu4 "C3'" "C4'" "O4'" "C1'" 20.500 5.100 1 -2GT alpha "C5'" "O5'" P OP3 -60.000 10.00 3 -2GT beta P "O5'" "C5'" "C4'" 180.000 10.00 3 -2GT epsi "C4'" "C3'" "O3'" "HO3'" 180.000 10.00 3 -2GT gamma "O5'" "C5'" "C4'" "C3'" 180.000 10.00 3 -2GT const_19 O2 C2 N3 C4 180.000 10.0 2 -2GT const_15 O4 C4 N3 C2 180.000 10.0 2 -2GT const_12 O4 C4 C5 C5M 0.000 10.0 2 -2GT sp2_sp3_7 C6 C5 C5M H71 150.000 10.0 6 -2GT sp3_sp3_49 "C1'" "C2'" "O2'" "CB'" 180.000 10.0 3 -2GT sp3_sp3_52 "CC'" "CB'" "O2'" "C2'" 180.000 10.0 3 -2GT sp3_sp3_55 "CD'" "CC'" "CB'" "O2'" 180.000 10.0 3 -2GT other_tor_1 "CB'" "CC'" "CD'" "HD'" 180.000 10.0 1 -2GT const_24 O2 C2 N1 "C1'" 0.000 10.0 2 -2GT const_sp2_sp2_2 C5 C6 N1 "C1'" 180.000 5.0 2 -2GT const_sp2_sp2_7 C5M C5 C6 N1 180.000 5.0 2 +2GT sp3_sp3_1 "C5'" "O5'" P OP1 60.000 10.0 3 +2GT const_0 O2 C2 N3 C4 180.000 0.0 1 +2GT const_1 O4 C4 N3 C2 180.000 0.0 1 +2GT const_2 O4 C4 C5 C5M 0.000 0.0 1 +2GT sp2_sp3_1 C6 C5 C5M H71 150.000 20.0 6 +2GT sp3_sp3_2 "C1'" "C2'" "O2'" "CB'" 180.000 10.0 3 +2GT sp3_sp3_3 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +2GT sp3_sp3_4 "CC'" "CB'" "O2'" "C2'" 180.000 10.0 3 +2GT sp3_sp3_5 "C4'" "C3'" "O3'" "HO3'" 180.000 10.0 3 +2GT sp3_sp3_6 "C4'" "C5'" "O5'" P 180.000 10.0 3 +2GT sp3_sp3_7 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 +2GT sp3_sp3_8 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 +2GT sp3_sp3_9 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 +2GT sp3_sp3_10 N1 "C1'" "O4'" "C4'" 180.000 10.0 3 +2GT sp3_sp3_11 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 +2GT sp2_sp3_2 C6 N1 "C1'" "O4'" 150.000 20.0 6 +2GT const_3 O2 C2 N1 "C1'" 0.000 0.0 1 +2GT const_4 C5 C6 N1 "C1'" 180.000 0.0 1 +2GT const_5 C5M C5 C6 N1 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -238,11 +276,11 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -2GT chir_1 P "O5'" OP2 OP3 both -2GT chir_2 "C4'" "O4'" "C3'" "C5'" negative -2GT chir_3 "C1'" "O4'" N1 "C2'" negative -2GT chir_4 "C2'" "O2'" "C1'" "C3'" negative -2GT chir_5 "C3'" "O3'" "C2'" "C4'" negative +2GT chir_1 "C4'" "O4'" "C3'" "C5'" negative +2GT chir_2 "C1'" "O4'" N1 "C2'" negative +2GT chir_3 "C2'" "O2'" "C1'" "C3'" negative +2GT chir_4 "C3'" "O3'" "C2'" "C4'" negative +2GT chir_5 P "O5'" OP2 OP3 both loop_ _chem_comp_plane_atom.comp_id @@ -262,26 +300,43 @@ _chem_comp_plane_atom.dist_esd 2GT plan-1 O2 0.020 2GT plan-1 O4 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2GT ring-1 N1 YES +2GT ring-1 C6 YES +2GT ring-1 C2 YES +2GT ring-1 N3 YES +2GT ring-1 C4 YES +2GT ring-1 C5 YES +2GT ring-2 C4' NO +2GT ring-2 O4' NO +2GT ring-2 C1' NO +2GT ring-2 C2' NO +2GT ring-2 C3' NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2GT SMILES ACDLabs 10.04 O=C1NC(=O)N(C=C1C)C2OC(C(O)C2OCC#C)COP(=O)(O)O -2GT SMILES_CANONICAL CACTVS 3.341 CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2OCC#C)C(=O)NC1=O -2GT SMILES CACTVS 3.341 CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2OCC#C)C(=O)NC1=O -2GT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)OCC#C -2GT SMILES "OpenEye OEToolkits" 1.5.0 CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)OCC#C -2GT InChI InChI 1.03 InChI=1S/C13H17N2O9P/c1-3-4-22-10-9(16)8(6-23-25(19,20)21)24-12(10)15-5-7(2)11(17)14-13(15)18/h1,5,8-10,12,16H,4,6H2,2H3,(H,14,17,18)(H2,19,20,21)/t8-,9-,10-,12-/m1/s1 +2GT SMILES ACDLabs 10.04 "O=C1NC(=O)N(C=C1C)C2OC(C(O)C2OCC#C)COP(=O)(O)O" +2GT SMILES_CANONICAL CACTVS 3.341 "CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2OCC#C)C(=O)NC1=O" +2GT SMILES CACTVS 3.341 "CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2OCC#C)C(=O)NC1=O" +2GT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)OCC#C" +2GT SMILES "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)OCC#C" +2GT InChI InChI 1.03 "InChI=1S/C13H17N2O9P/c1-3-4-22-10-9(16)8(6-23-25(19,20)21)24-12(10)15-5-7(2)11(17)14-13(15)18/h1,5,8-10,12,16H,4,6H2,2H3,(H,14,17,18)(H2,19,20,21)/t8-,9-,10-,12-/m1/s1" 2GT InChIKey InChI 1.03 HARKMJGNXJUASR-DNRKLUKYSA-N loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2GT acedrg 243 "dictionary generator" -2GT acedrg_database 11 "data source" -2GT rdkit 2017.03.2 "Chemoinformatics tool" -2GT refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2GT acedrg 326 "dictionary generator" +2GT acedrg_database 12 "data source" +2GT rdkit 2023.03.3 "Chemoinformatics tool" +2GT servalcat 0.4.120 'optimization tool' diff --git a/2/2H2.cif b/2/2H2.cif index 3d710bf09..02abbfa5d 100644 --- a/2/2H2.cif +++ b/2/2H2.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,120 +7,172 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2H2 2H2 4-{3-[(phenylsulfonyl)amino]prop-1-yn-1-yl}-N-(3,3,3-trifluoropropyl)benzamide NON-POLYMER 45 28 . -# +2H2 2H2 "4-{3-[(phenylsulfonyl)amino]prop-1-yn-1-yl}-N-(3,3,3-trifluoropropyl)benzamide" NON-POLYMER 45 28 . + data_comp_2H2 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2H2 O2 O O 0 27.854 -2.176 -4.722 -2H2 S S S3 0 27.349 -3.506 -4.565 -2H2 O1 O O 0 27.720 -4.503 -5.523 -2H2 C13 C CR6 0 25.587 -3.414 -4.522 -2H2 C18 C CR16 0 24.830 -4.512 -4.903 -2H2 C17 C CR16 0 23.446 -4.429 -4.863 -2H2 C16 C CR16 0 22.826 -3.271 -4.447 -2H2 C15 C CR16 0 23.585 -2.184 -4.066 -2H2 C14 C CR16 0 24.970 -2.246 -4.099 -2H2 N1 N NT1 0 27.861 -4.026 -3.115 -2H2 C12 C CH2 0 27.129 -5.046 -2.344 -2H2 C11 C CSP 0 26.995 -6.309 -3.077 -2H2 C10 C CSP 0 27.006 -7.371 -3.626 -2H2 C7 C CR6 0 27.103 -8.588 -4.388 -2H2 C6 C CR16 0 27.883 -9.656 -3.932 -2H2 C5 C CR16 0 27.978 -10.828 -4.668 -2H2 C8 C CR16 0 26.424 -8.734 -5.603 -2H2 C9 C CR16 0 26.523 -9.907 -6.332 -2H2 C4 C CR6 0 27.298 -10.964 -5.871 -2H2 C3 C C 0 27.404 -12.235 -6.667 -2H2 O O O 0 27.855 -12.215 -7.812 -2H2 N N NH1 0 26.997 -13.361 -6.069 -2H2 C2 C CH2 0 27.068 -14.664 -6.717 -2H2 C1 C CH2 0 28.485 -15.202 -6.780 -2H2 C C CT 0 28.580 -16.574 -7.412 -2H2 F F F 0 27.900 -17.498 -6.736 -2H2 F1 F F 0 28.105 -16.600 -8.655 -2H2 F2 F F 0 29.833 -17.016 -7.485 -2H2 H1 H H 0 25.247 -5.304 -5.187 -2H2 H2 H H 0 22.929 -5.170 -5.122 -2H2 H3 H H 0 21.884 -3.222 -4.422 -2H2 H4 H H 0 23.162 -1.394 -3.782 -2H2 H5 H H 0 25.482 -1.503 -3.838 -2H2 H6 H H 0 28.729 -4.185 -3.109 -2H2 H7 H H 0 26.238 -4.705 -2.115 -2H2 H8 H H 0 27.608 -5.213 -1.503 -2H2 H9 H H 0 28.349 -9.578 -3.118 -2H2 H10 H H 0 28.506 -11.537 -4.347 -2H2 H11 H H 0 25.894 -8.028 -5.929 -2H2 H12 H H 0 26.059 -9.989 -7.147 -2H2 H13 H H 0 26.672 -13.320 -5.258 -2H2 H14 H H 0 26.707 -14.593 -7.627 -2H2 H15 H H 0 26.505 -15.296 -6.219 -2H2 H16 H H 0 28.847 -15.244 -5.869 -2H2 H17 H H 0 29.039 -14.576 -7.292 +2H2 O2 O2 O O 0 27.863 -2.148 -4.904 +2H2 S S S S3 0 27.372 -3.476 -4.673 +2H2 O1 O1 O O 0 27.722 -4.515 -5.599 +2H2 C13 C13 C CR6 0 25.598 -3.379 -4.577 +2H2 C18 C18 C CR16 0 24.810 -4.409 -5.075 +2H2 C17 C17 C CR16 0 23.432 -4.311 -4.985 +2H2 C16 C16 C CR16 0 22.846 -3.211 -4.408 +2H2 C15 C15 C CR16 0 23.628 -2.194 -3.914 +2H2 C14 C14 C CR16 0 25.008 -2.268 -3.990 +2H2 N1 N1 N N31 0 27.929 -3.922 -3.224 +2H2 C12 C12 C CH2 0 27.325 -4.985 -2.399 +2H2 C11 C11 C CSP 0 27.258 -6.286 -3.075 +2H2 C10 C10 C CSP 0 27.213 -7.327 -3.645 +2H2 C7 C7 C CR6 0 27.175 -8.584 -4.358 +2H2 C6 C6 C CR16 0 27.481 -9.778 -3.717 +2H2 C5 C5 C CR16 0 27.452 -10.974 -4.400 +2H2 C8 C8 C CR16 0 26.839 -8.628 -5.706 +2H2 C9 C9 C CR16 0 26.815 -9.828 -6.389 +2H2 C4 C4 C CR6 0 27.093 -11.029 -5.744 +2H2 C3 C3 C C 0 27.061 -12.301 -6.567 +2H2 O O O O 0 27.027 -12.239 -7.802 +2H2 N N N NH1 0 27.055 -13.487 -5.927 +2H2 C2 C2 C CH2 0 27.172 -14.784 -6.589 +2H2 C1 C1 C CH2 0 28.604 -15.149 -6.932 +2H2 C C C CT 0 28.784 -16.466 -7.672 +2H2 F F F F 0 28.344 -17.513 -6.989 +2H2 F1 F1 F F 0 28.155 -16.501 -8.838 +2H2 F2 F2 F F 0 30.055 -16.719 -7.941 +2H2 H1 H1 H H 0 25.203 -5.162 -5.468 +2H2 H2 H2 H H 0 22.894 -5.004 -5.322 +2H2 H3 H3 H H 0 21.906 -3.153 -4.352 +2H2 H4 H4 H H 0 23.224 -1.443 -3.519 +2H2 H5 H5 H H 0 25.538 -1.573 -3.652 +2H2 H6 H6 H H 0 28.157 -3.255 -2.732 +2H2 H7 H7 H H 0 27.847 -5.080 -1.573 +2H2 H8 H8 H H 0 26.420 -4.712 -2.136 +2H2 H9 H9 H H 0 27.713 -9.770 -2.803 +2H2 H10 H10 H H 0 27.662 -11.765 -3.938 +2H2 H11 H11 H H 0 26.629 -7.829 -6.161 +2H2 H12 H12 H H 0 26.575 -9.829 -7.299 +2H2 H13 H13 H H 0 26.934 -13.540 -5.074 +2H2 H14 H14 H H 0 26.802 -15.473 -6.000 +2H2 H15 H15 H H 0 26.637 -14.779 -7.409 +2H2 H16 H16 H H 0 28.986 -14.432 -7.481 +2H2 H17 H17 H H 0 29.123 -15.188 -6.102 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2H2 O2 O(SC[6a]NO) +2H2 S S(C[6a]C[6a]2)(NCH)(O)2 +2H2 O1 O(SC[6a]NO) +2H2 C13 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +2H2 C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +2H2 C17 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|S<4>} +2H2 C16 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +2H2 C15 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|S<4>} +2H2 C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +2H2 N1 N(SC[6a]OO)(CCHH)(H) +2H2 C12 C(NHS)(CC)(H)2 +2H2 C11 C(CC[6a])(CHHN) +2H2 C10 C(C[6a]C[6a]2)(CC) +2H2 C7 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +2H2 C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +2H2 C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +2H2 C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +2H2 C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +2H2 C4 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +2H2 C3 C(C[6a]C[6a]2)(NCH)(O) +2H2 O O(CC[6a]N) +2H2 N N(CC[6a]O)(CCHH)(H) +2H2 C2 C(CCHH)(NCH)(H)2 +2H2 C1 C(CHHN)(CF3)(H)2 +2H2 C C(CCHH)(F)3 +2H2 F F(CCFF) +2H2 F1 F(CCFF) +2H2 F2 F(CCFF) +2H2 H1 H(C[6a]C[6a]2) +2H2 H2 H(C[6a]C[6a]2) +2H2 H3 H(C[6a]C[6a]2) +2H2 H4 H(C[6a]C[6a]2) +2H2 H5 H(C[6a]C[6a]2) +2H2 H6 H(NCS) +2H2 H7 H(CCHN) +2H2 H8 H(CCHN) +2H2 H9 H(C[6a]C[6a]2) +2H2 H10 H(C[6a]C[6a]2) +2H2 H11 H(C[6a]C[6a]2) +2H2 H12 H(C[6a]C[6a]2) +2H2 H13 H(NCC) +2H2 H14 H(CCHN) +2H2 H15 H(CCHN) +2H2 H16 H(CCCH) +2H2 H17 H(CCCH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2H2 C F1 SINGLE n 1.331 0.0122 1.331 0.0122 -2H2 C F2 SINGLE n 1.331 0.0122 1.331 0.0122 -2H2 C3 O DOUBLE n 1.230 0.0114 1.230 0.0114 -2H2 C F SINGLE n 1.331 0.0122 1.331 0.0122 -2H2 C1 C SINGLE n 1.511 0.0200 1.511 0.0200 -2H2 C8 C9 DOUBLE y 1.381 0.0100 1.381 0.0100 -2H2 C9 C4 SINGLE y 1.385 0.0100 1.385 0.0100 -2H2 C2 C1 SINGLE n 1.515 0.0142 1.515 0.0142 -2H2 C4 C3 SINGLE n 1.502 0.0100 1.502 0.0100 -2H2 C3 N SINGLE n 1.333 0.0111 1.333 0.0111 -2H2 C7 C8 SINGLE y 1.396 0.0100 1.396 0.0100 -2H2 S O1 DOUBLE n 1.431 0.0100 1.431 0.0100 -2H2 N C2 SINGLE n 1.455 0.0100 1.455 0.0100 -2H2 C5 C4 DOUBLE y 1.385 0.0100 1.385 0.0100 -2H2 O2 S DOUBLE n 1.431 0.0100 1.431 0.0100 -2H2 C18 C17 DOUBLE y 1.383 0.0100 1.383 0.0100 -2H2 C13 C18 SINGLE y 1.382 0.0100 1.382 0.0100 -2H2 S C13 SINGLE n 1.762 0.0100 1.762 0.0100 -2H2 S N1 SINGLE n 1.618 0.0151 1.618 0.0151 -2H2 C10 C7 SINGLE n 1.440 0.0134 1.440 0.0134 -2H2 C7 C6 DOUBLE y 1.396 0.0100 1.396 0.0100 -2H2 C17 C16 SINGLE y 1.374 0.0123 1.374 0.0123 -2H2 C13 C14 DOUBLE y 1.382 0.0100 1.382 0.0100 -2H2 C11 C10 TRIPLE n 1.192 0.0100 1.192 0.0100 -2H2 C6 C5 SINGLE y 1.383 0.0120 1.383 0.0120 -2H2 C12 C11 SINGLE n 1.464 0.0133 1.464 0.0133 -2H2 N1 C12 SINGLE n 1.469 0.0136 1.469 0.0136 -2H2 C16 C15 DOUBLE y 1.376 0.0124 1.376 0.0124 -2H2 C15 C14 SINGLE y 1.383 0.0100 1.383 0.0100 -2H2 C18 H1 SINGLE n 1.082 0.0130 0.940 0.0163 -2H2 C17 H2 SINGLE n 1.082 0.0130 0.940 0.0176 -2H2 C16 H3 SINGLE n 1.082 0.0130 0.944 0.0161 -2H2 C15 H4 SINGLE n 1.082 0.0130 0.940 0.0176 -2H2 C14 H5 SINGLE n 1.082 0.0130 0.940 0.0163 -2H2 N1 H6 SINGLE n 1.036 0.0160 0.882 0.0200 -2H2 C12 H7 SINGLE n 1.089 0.0100 0.981 0.0131 -2H2 C12 H8 SINGLE n 1.089 0.0100 0.981 0.0131 -2H2 C6 H9 SINGLE n 1.082 0.0130 0.941 0.0168 -2H2 C5 H10 SINGLE n 1.082 0.0130 0.941 0.0168 -2H2 C8 H11 SINGLE n 1.082 0.0130 0.941 0.0168 -2H2 C9 H12 SINGLE n 1.082 0.0130 0.941 0.0168 -2H2 N H13 SINGLE n 1.016 0.0100 0.873 0.0200 -2H2 C2 H14 SINGLE n 1.089 0.0100 0.981 0.0152 -2H2 C2 H15 SINGLE n 1.089 0.0100 0.981 0.0152 -2H2 C1 H16 SINGLE n 1.089 0.0100 0.981 0.0160 -2H2 C1 H17 SINGLE n 1.089 0.0100 0.981 0.0160 +2H2 C F1 SINGLE n 1.325 0.0144 1.325 0.0144 +2H2 C F2 SINGLE n 1.325 0.0144 1.325 0.0144 +2H2 C3 O DOUBLE n 1.230 0.0143 1.230 0.0143 +2H2 C F SINGLE n 1.325 0.0144 1.325 0.0144 +2H2 C1 C SINGLE n 1.515 0.0200 1.515 0.0200 +2H2 C8 C9 DOUBLE y 1.381 0.0100 1.381 0.0100 +2H2 C9 C4 SINGLE y 1.386 0.0100 1.386 0.0100 +2H2 C2 C1 SINGLE n 1.508 0.0200 1.508 0.0200 +2H2 C4 C3 SINGLE n 1.501 0.0108 1.501 0.0108 +2H2 C3 N SINGLE n 1.337 0.0100 1.337 0.0100 +2H2 C7 C8 SINGLE y 1.393 0.0121 1.393 0.0121 +2H2 S O1 DOUBLE n 1.435 0.0100 1.435 0.0100 +2H2 N C2 SINGLE n 1.457 0.0100 1.457 0.0100 +2H2 C5 C4 DOUBLE y 1.386 0.0100 1.386 0.0100 +2H2 O2 S DOUBLE n 1.435 0.0100 1.435 0.0100 +2H2 C18 C17 DOUBLE y 1.384 0.0100 1.384 0.0100 +2H2 C13 C18 SINGLE y 1.387 0.0100 1.387 0.0100 +2H2 S C13 SINGLE n 1.775 0.0100 1.775 0.0100 +2H2 S N1 SINGLE n 1.612 0.0101 1.612 0.0101 +2H2 C10 C7 SINGLE n 1.446 0.0100 1.446 0.0100 +2H2 C7 C6 DOUBLE y 1.393 0.0121 1.393 0.0121 +2H2 C17 C16 SINGLE y 1.374 0.0137 1.374 0.0137 +2H2 C13 C14 DOUBLE y 1.387 0.0100 1.387 0.0100 +2H2 C11 C10 TRIPLE n 1.188 0.0100 1.188 0.0100 +2H2 C6 C5 SINGLE y 1.378 0.0100 1.378 0.0100 +2H2 C12 C11 SINGLE n 1.467 0.0100 1.467 0.0100 +2H2 N1 C12 SINGLE n 1.469 0.0153 1.469 0.0153 +2H2 C16 C15 DOUBLE y 1.376 0.0151 1.376 0.0151 +2H2 C15 C14 SINGLE y 1.384 0.0100 1.384 0.0100 +2H2 C18 H1 SINGLE n 1.085 0.0150 0.937 0.0168 +2H2 C17 H2 SINGLE n 1.085 0.0150 0.940 0.0185 +2H2 C16 H3 SINGLE n 1.085 0.0150 0.944 0.0170 +2H2 C15 H4 SINGLE n 1.085 0.0150 0.940 0.0185 +2H2 C14 H5 SINGLE n 1.085 0.0150 0.937 0.0168 +2H2 N1 H6 SINGLE n 1.018 0.0520 0.858 0.0200 +2H2 C12 H7 SINGLE n 1.092 0.0100 0.982 0.0153 +2H2 C12 H8 SINGLE n 1.092 0.0100 0.982 0.0153 +2H2 C6 H9 SINGLE n 1.085 0.0150 0.943 0.0163 +2H2 C5 H10 SINGLE n 1.085 0.0150 0.942 0.0169 +2H2 C8 H11 SINGLE n 1.085 0.0150 0.943 0.0163 +2H2 C9 H12 SINGLE n 1.085 0.0150 0.942 0.0169 +2H2 N H13 SINGLE n 1.013 0.0120 0.868 0.0200 +2H2 C2 H14 SINGLE n 1.092 0.0100 0.979 0.0175 +2H2 C2 H15 SINGLE n 1.092 0.0100 0.979 0.0175 +2H2 C1 H16 SINGLE n 1.092 0.0100 0.980 0.0150 +2H2 C1 H17 SINGLE n 1.092 0.0100 0.980 0.0150 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -129,83 +180,84 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2H2 O1 S O2 119.599 1.50 -2H2 O1 S C13 107.960 1.50 -2H2 O1 S N1 106.978 1.50 -2H2 O2 S C13 107.960 1.50 -2H2 O2 S N1 106.978 1.50 -2H2 C13 S N1 107.578 1.50 -2H2 C18 C13 S 119.703 1.50 -2H2 C18 C13 C14 120.594 1.50 -2H2 S C13 C14 119.703 1.50 -2H2 C17 C18 C13 119.119 1.50 -2H2 C17 C18 H1 120.431 1.50 -2H2 C13 C18 H1 120.450 1.50 -2H2 C18 C17 C16 120.529 1.50 -2H2 C18 C17 H2 119.635 1.50 -2H2 C16 C17 H2 119.836 1.50 -2H2 C17 C16 C15 120.111 1.50 -2H2 C17 C16 H3 119.945 1.50 -2H2 C15 C16 H3 119.945 1.50 -2H2 C16 C15 C14 120.529 1.50 -2H2 C16 C15 H4 119.836 1.50 -2H2 C14 C15 H4 119.635 1.50 -2H2 C13 C14 C15 119.119 1.50 -2H2 C13 C14 H5 120.450 1.50 -2H2 C15 C14 H5 120.431 1.50 -2H2 S N1 C12 118.416 2.52 -2H2 S N1 H6 112.671 3.00 -2H2 C12 N1 H6 111.861 3.00 -2H2 C11 C12 N1 111.850 1.90 -2H2 C11 C12 H7 109.370 1.50 -2H2 C11 C12 H8 109.370 1.50 -2H2 N1 C12 H7 109.140 1.50 -2H2 N1 C12 H8 109.140 1.50 -2H2 H7 C12 H8 107.890 1.50 -2H2 C10 C11 C12 180.000 3.00 -2H2 C7 C10 C11 177.148 2.11 -2H2 C8 C7 C10 120.744 1.50 -2H2 C8 C7 C6 118.511 1.50 -2H2 C10 C7 C6 120.744 1.50 -2H2 C7 C6 C5 120.739 1.50 -2H2 C7 C6 H9 119.678 1.50 -2H2 C5 C6 H9 119.576 1.50 -2H2 C4 C5 C6 120.531 1.50 -2H2 C4 C5 H10 119.831 1.50 -2H2 C6 C5 H10 119.637 1.50 -2H2 C9 C8 C7 120.739 1.50 -2H2 C9 C8 H11 119.576 1.50 -2H2 C7 C8 H11 119.678 1.50 -2H2 C8 C9 C4 120.531 1.50 -2H2 C8 C9 H12 119.637 1.50 -2H2 C4 C9 H12 119.831 1.50 -2H2 C9 C4 C3 120.519 2.80 -2H2 C9 C4 C5 118.961 1.50 -2H2 C3 C4 C5 120.519 2.80 -2H2 O C3 C4 120.968 1.50 -2H2 O C3 N 122.164 1.50 -2H2 C4 C3 N 116.868 1.50 -2H2 C3 N C2 121.796 1.50 -2H2 C3 N H13 119.379 1.77 -2H2 C2 N H13 118.813 1.50 -2H2 C1 C2 N 112.211 1.50 -2H2 C1 C2 H14 109.099 1.50 -2H2 C1 C2 H15 109.099 1.50 -2H2 N C2 H14 109.020 1.50 -2H2 N C2 H15 109.020 1.50 -2H2 H14 C2 H15 107.877 1.50 -2H2 C C1 C2 112.855 2.08 -2H2 C C1 H16 109.125 1.50 -2H2 C C1 H17 109.125 1.50 -2H2 C2 C1 H16 108.805 1.50 -2H2 C2 C1 H17 108.805 1.50 -2H2 H16 C1 H17 107.715 1.50 -2H2 F1 C F2 106.361 1.50 -2H2 F1 C F 106.361 1.50 -2H2 F1 C C1 112.804 1.50 -2H2 F2 C F 106.361 1.50 -2H2 F2 C C1 112.804 1.50 -2H2 F C C1 112.804 1.50 +2H2 O1 S O2 119.639 1.50 +2H2 O1 S C13 107.904 1.50 +2H2 O1 S N1 107.029 1.74 +2H2 O2 S C13 107.904 1.50 +2H2 O2 S N1 107.029 1.74 +2H2 C13 S N1 107.483 1.65 +2H2 C18 C13 S 119.678 1.50 +2H2 C18 C13 C14 120.644 1.50 +2H2 S C13 C14 119.678 1.50 +2H2 C17 C18 C13 119.143 1.50 +2H2 C17 C18 H1 120.428 1.50 +2H2 C13 C18 H1 120.428 1.50 +2H2 C18 C17 C16 120.495 1.50 +2H2 C18 C17 H2 119.651 1.50 +2H2 C16 C17 H2 119.854 1.50 +2H2 C17 C16 C15 120.080 1.50 +2H2 C17 C16 H3 119.960 1.50 +2H2 C15 C16 H3 119.960 1.50 +2H2 C16 C15 C14 120.495 1.50 +2H2 C16 C15 H4 119.854 1.50 +2H2 C14 C15 H4 119.651 1.50 +2H2 C13 C14 C15 119.143 1.50 +2H2 C13 C14 H5 120.428 1.50 +2H2 C15 C14 H5 120.428 1.50 +2H2 S N1 C12 119.041 3.00 +2H2 S N1 H6 114.009 3.00 +2H2 C12 N1 H6 111.478 3.00 +2H2 C11 C12 N1 112.422 3.00 +2H2 C11 C12 H7 109.212 1.50 +2H2 C11 C12 H8 109.212 1.50 +2H2 N1 C12 H7 109.059 1.56 +2H2 N1 C12 H8 109.059 1.56 +2H2 H7 C12 H8 107.516 3.00 +2H2 C10 C11 C12 180.000 3.00 +2H2 C7 C10 C11 180.000 3.00 +2H2 C8 C7 C10 120.702 1.50 +2H2 C8 C7 C6 118.596 1.50 +2H2 C10 C7 C6 120.702 1.50 +2H2 C7 C6 C5 120.682 1.50 +2H2 C7 C6 H9 119.703 1.50 +2H2 C5 C6 H9 119.614 1.50 +2H2 C4 C5 C6 120.512 1.50 +2H2 C4 C5 H10 119.837 1.50 +2H2 C6 C5 H10 119.651 1.50 +2H2 C9 C8 C7 120.682 1.50 +2H2 C9 C8 H11 119.614 1.50 +2H2 C7 C8 H11 119.703 1.50 +2H2 C8 C9 C4 120.512 1.50 +2H2 C8 C9 H12 119.651 1.50 +2H2 C4 C9 H12 119.837 1.50 +2H2 C9 C4 C3 120.492 3.00 +2H2 C9 C4 C5 119.016 1.50 +2H2 C3 C4 C5 120.492 3.00 +2H2 O C3 C4 120.935 1.50 +2H2 O C3 N 122.121 1.50 +2H2 C4 C3 N 116.944 1.50 +2H2 C3 N C2 122.183 1.75 +2H2 C3 N H13 119.612 3.00 +2H2 C2 N H13 118.205 3.00 +2H2 C1 C2 N 112.278 3.00 +2H2 C1 C2 H14 109.155 1.50 +2H2 C1 C2 H15 109.155 1.50 +2H2 N C2 H14 109.047 1.50 +2H2 N C2 H15 109.047 1.50 +2H2 H14 C2 H15 107.932 1.94 +2H2 C C1 C2 113.014 3.00 +2H2 C C1 H16 108.618 1.50 +2H2 C C1 H17 108.618 1.50 +2H2 C2 C1 H16 108.801 1.50 +2H2 C2 C1 H17 108.801 1.50 +2H2 H16 C1 H17 107.693 2.03 +2H2 F1 C F2 105.990 1.50 +2H2 F1 C F 105.990 1.50 +2H2 F1 C C1 112.808 2.15 +2H2 F2 C F 105.990 1.50 +2H2 F2 C C1 112.808 2.15 +2H2 F C C1 112.808 2.15 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -216,29 +268,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2H2 sp3_sp3_25 C10 C11 C12 N1 180.000 10.0 3 -2H2 other_tor_3 C7 C10 C11 C12 180.000 10.0 1 -2H2 other_tor_1 C11 C10 C7 C8 90.000 10.0 1 -2H2 const_42 C5 C6 C7 C10 180.000 10.0 2 -2H2 const_23 C10 C7 C8 C9 180.000 10.0 2 -2H2 const_37 C4 C5 C6 C7 0.000 10.0 2 -2H2 const_35 C3 C4 C5 C6 180.000 10.0 2 -2H2 const_25 C7 C8 C9 C4 0.000 10.0 2 -2H2 const_31 C3 C4 C9 C8 180.000 10.0 2 -2H2 sp2_sp2_3 O C3 C4 C9 0.000 5.0 2 -2H2 sp2_sp2_7 O C3 N C2 0.000 5.0 2 -2H2 sp2_sp3_7 C18 C13 S O1 150.000 10.0 6 -2H2 sp3_sp3_23 C12 N1 S O1 180.000 10.0 3 -2H2 sp2_sp3_2 C3 N C2 C1 120.000 10.0 6 -2H2 sp3_sp3_10 C C1 C2 N 180.000 10.0 3 -2H2 sp3_sp3_1 F1 C C1 C2 180.000 10.0 3 -2H2 const_sp2_sp2_3 S C13 C18 C17 180.000 5.0 2 -2H2 const_47 S C13 C14 C15 180.000 10.0 2 -2H2 const_sp2_sp2_5 C16 C17 C18 C13 0.000 5.0 2 -2H2 const_sp2_sp2_9 C15 C16 C17 C18 0.000 5.0 2 -2H2 const_13 C14 C15 C16 C17 0.000 10.0 2 -2H2 const_17 C13 C14 C15 C16 0.000 10.0 2 -2H2 sp3_sp3_28 C11 C12 N1 S 180.000 10.0 3 +2H2 const_0 C5 C6 C7 C10 180.000 0.0 1 +2H2 const_1 C10 C7 C8 C9 180.000 0.0 1 +2H2 const_2 C4 C5 C6 C7 0.000 0.0 1 +2H2 const_3 C3 C4 C5 C6 180.000 0.0 1 +2H2 const_4 C7 C8 C9 C4 0.000 0.0 1 +2H2 const_5 C3 C4 C9 C8 180.000 0.0 1 +2H2 sp2_sp2_1 O C3 C4 C9 0.000 5.0 2 +2H2 sp2_sp2_2 O C3 N C2 0.000 5.0 2 +2H2 sp2_sp3_1 C18 C13 S O1 150.000 20.0 6 +2H2 sp3_sp3_1 C12 N1 S O1 180.000 10.0 3 +2H2 sp2_sp3_2 C3 N C2 C1 120.000 20.0 6 +2H2 sp3_sp3_2 C C1 C2 N 180.000 10.0 3 +2H2 sp3_sp3_3 F1 C C1 C2 180.000 10.0 3 +2H2 const_6 S C13 C18 C17 180.000 0.0 1 +2H2 const_7 S C13 C14 C15 180.000 0.0 1 +2H2 const_8 C16 C17 C18 C13 0.000 0.0 1 +2H2 const_9 C15 C16 C17 C18 0.000 0.0 1 +2H2 const_10 C14 C15 C16 C17 0.000 0.0 1 +2H2 const_11 C13 C14 C15 C16 0.000 0.0 1 +2H2 sp3_sp3_4 C11 C12 N1 S 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -247,65 +297,86 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -2H2 chir_1 S O1 O2 N1 both -2H2 chir_2 C F1 F2 F both -2H2 chir_3 N1 S C12 H6 both +2H2 chir_1 S O1 O2 N1 both +2H2 chir_2 C F1 F2 F both +2H2 chir_3 N1 S C12 H6 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2H2 plan-1 C10 0.020 -2H2 plan-1 C3 0.020 -2H2 plan-1 C4 0.020 -2H2 plan-1 C5 0.020 -2H2 plan-1 C6 0.020 -2H2 plan-1 C7 0.020 -2H2 plan-1 C8 0.020 -2H2 plan-1 C9 0.020 -2H2 plan-1 H10 0.020 -2H2 plan-1 H11 0.020 -2H2 plan-1 H12 0.020 -2H2 plan-1 H9 0.020 -2H2 plan-2 C13 0.020 -2H2 plan-2 C14 0.020 -2H2 plan-2 C15 0.020 -2H2 plan-2 C16 0.020 -2H2 plan-2 C17 0.020 -2H2 plan-2 C18 0.020 -2H2 plan-2 H1 0.020 -2H2 plan-2 H2 0.020 -2H2 plan-2 H3 0.020 -2H2 plan-2 H4 0.020 -2H2 plan-2 H5 0.020 -2H2 plan-2 S 0.020 -2H2 plan-3 C3 0.020 -2H2 plan-3 C4 0.020 -2H2 plan-3 N 0.020 -2H2 plan-3 O 0.020 -2H2 plan-4 C2 0.020 -2H2 plan-4 C3 0.020 -2H2 plan-4 H13 0.020 -2H2 plan-4 N 0.020 +2H2 plan-1 C10 0.020 +2H2 plan-1 C3 0.020 +2H2 plan-1 C4 0.020 +2H2 plan-1 C5 0.020 +2H2 plan-1 C6 0.020 +2H2 plan-1 C7 0.020 +2H2 plan-1 C8 0.020 +2H2 plan-1 C9 0.020 +2H2 plan-1 H10 0.020 +2H2 plan-1 H11 0.020 +2H2 plan-1 H12 0.020 +2H2 plan-1 H9 0.020 +2H2 plan-2 C13 0.020 +2H2 plan-2 C14 0.020 +2H2 plan-2 C15 0.020 +2H2 plan-2 C16 0.020 +2H2 plan-2 C17 0.020 +2H2 plan-2 C18 0.020 +2H2 plan-2 H1 0.020 +2H2 plan-2 H2 0.020 +2H2 plan-2 H3 0.020 +2H2 plan-2 H4 0.020 +2H2 plan-2 H5 0.020 +2H2 plan-2 S 0.020 +2H2 plan-3 C3 0.020 +2H2 plan-3 C4 0.020 +2H2 plan-3 N 0.020 +2H2 plan-3 O 0.020 +2H2 plan-4 C2 0.020 +2H2 plan-4 C3 0.020 +2H2 plan-4 H13 0.020 +2H2 plan-4 N 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2H2 ring-1 C7 YES +2H2 ring-1 C6 YES +2H2 ring-1 C5 YES +2H2 ring-1 C8 YES +2H2 ring-1 C9 YES +2H2 ring-1 C4 YES +2H2 ring-2 C13 YES +2H2 ring-2 C18 YES +2H2 ring-2 C17 YES +2H2 ring-2 C16 YES +2H2 ring-2 C15 YES +2H2 ring-2 C14 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2H2 SMILES ACDLabs 12.01 O=S(=O)(NCC#Cc1ccc(C(=O)NCCC(F)(F)F)cc1)c2ccccc2 -2H2 InChI InChI 1.03 InChI=1S/C19H17F3N2O3S/c20-19(21,22)12-14-23-18(25)16-10-8-15(9-11-16)5-4-13-24-28(26,27)17-6-2-1-3-7-17/h1-3,6-11,24H,12-14H2,(H,23,25) -2H2 InChIKey InChI 1.03 DQYDOIDOCLZFRS-UHFFFAOYSA-N -2H2 SMILES_CANONICAL CACTVS 3.385 FC(F)(F)CCNC(=O)c1ccc(cc1)C#CCN[S](=O)(=O)c2ccccc2 -2H2 SMILES CACTVS 3.385 FC(F)(F)CCNC(=O)c1ccc(cc1)C#CCN[S](=O)(=O)c2ccccc2 -2H2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1ccc(cc1)S(=O)(=O)NCC#Cc2ccc(cc2)C(=O)NCCC(F)(F)F -2H2 SMILES "OpenEye OEToolkits" 1.7.6 c1ccc(cc1)S(=O)(=O)NCC#Cc2ccc(cc2)C(=O)NCCC(F)(F)F +2H2 SMILES ACDLabs 12.01 "O=S(=O)(NCC#Cc1ccc(C(=O)NCCC(F)(F)F)cc1)c2ccccc2" +2H2 InChI InChI 1.03 "InChI=1S/C19H17F3N2O3S/c20-19(21,22)12-14-23-18(25)16-10-8-15(9-11-16)5-4-13-24-28(26,27)17-6-2-1-3-7-17/h1-3,6-11,24H,12-14H2,(H,23,25)" +2H2 InChIKey InChI 1.03 DQYDOIDOCLZFRS-UHFFFAOYSA-N +2H2 SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)CCNC(=O)c1ccc(cc1)C#CCN[S](=O)(=O)c2ccccc2" +2H2 SMILES CACTVS 3.385 "FC(F)(F)CCNC(=O)c1ccc(cc1)C#CCN[S](=O)(=O)c2ccccc2" +2H2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)S(=O)(=O)NCC#Cc2ccc(cc2)C(=O)NCCC(F)(F)F" +2H2 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)S(=O)(=O)NCC#Cc2ccc(cc2)C(=O)NCCC(F)(F)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2H2 acedrg 243 "dictionary generator" -2H2 acedrg_database 11 "data source" -2H2 rdkit 2017.03.2 "Chemoinformatics tool" -2H2 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2H2 acedrg 326 "dictionary generator" +2H2 acedrg_database 12 "data source" +2H2 rdkit 2023.03.3 "Chemoinformatics tool" +2H2 servalcat 0.4.120 'optimization tool' diff --git a/2/2HT.cif b/2/2HT.cif index 5de595fb1..ccbccdf96 100644 --- a/2/2HT.cif +++ b/2/2HT.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,61 +7,84 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2HT 2HT 3-methylbenzonitrile NON-POLYMER 16 9 . -# +2HT 2HT 3-methylbenzonitrile NON-POLYMER 16 9 . + data_comp_2HT -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2HT C24 C CR6 0 30.274 101.077 16.669 -2HT C26 C CR16 0 30.513 101.088 14.260 -2HT C28 C CR6 0 30.703 103.137 15.472 -2HT N30 N NSP 0 31.107 105.686 15.490 -2HT C29 C CSP 0 30.914 104.554 15.501 -2HT C27 C CR16 0 30.719 102.454 14.264 -2HT C25 C CR16 0 30.294 100.410 15.450 -2HT C31 C CR16 0 30.482 102.449 16.662 -2HT C23 C CH3 0 30.034 100.328 17.958 -2HT H26 H H 0 30.522 100.617 13.449 -2HT H27 H H 0 30.868 102.912 13.455 -2HT H25 H H 0 30.155 99.477 15.434 -2HT H31 H H 0 30.472 102.919 17.481 -2HT H23 H H 0 30.000 100.953 18.700 -2HT H23A H H 0 30.755 99.694 18.105 -2HT H23B H H 0 29.191 99.849 17.903 +2HT C24 C24 C CR6 0 -0.701 0.556 -0.213 +2HT C26 C26 C CR16 0 1.220 -0.339 -1.377 +2HT C28 C28 C CR6 0 0.844 -0.933 0.899 +2HT N30 N30 N NSP 0 1.538 -2.216 3.030 +2HT C29 C29 C CSP 0 1.231 -1.648 2.087 +2HT C27 C27 C CR16 0 1.609 -1.033 -0.250 +2HT C25 C25 C CR16 0 0.080 0.446 -1.355 +2HT C31 C31 C CR16 0 -0.298 -0.145 0.916 +2HT C23 C23 C CH3 0 -1.940 1.414 -0.195 +2HT H26 H26 H H 0 1.730 -0.399 -2.162 +2HT H27 H27 H H 0 2.386 -1.567 -0.265 +2HT H25 H25 H H 0 -0.175 0.915 -2.133 +2HT H31 H31 H H 0 -0.817 -0.081 1.703 +2HT H23 H23 H H 0 -2.589 1.044 0.428 +2HT H23A H23A H H 0 -2.334 1.444 -1.085 +2HT H23B H23B H H 0 -1.707 2.316 0.082 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2HT C24 C[6a](C[6a]C[6a]H)2(CH3){1|C<2>,1|C<3>,1|H<1>} +2HT C26 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|C<4>} +2HT C28 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|H<1>} +2HT N30 N(CC[6a]) +2HT C29 C(C[6a]C[6a]2)(N) +2HT C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +2HT C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +2HT C31 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +2HT C23 C(C[6a]C[6a]2)(H)3 +2HT H26 H(C[6a]C[6a]2) +2HT H27 H(C[6a]C[6a]2) +2HT H25 H(C[6a]C[6a]2) +2HT H31 H(C[6a]C[6a]2) +2HT H23 H(CC[6a]HH) +2HT H23A H(CC[6a]HH) +2HT H23B H(CC[6a]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2HT C24 C25 DOUBLE y 1.384 0.0115 1.384 0.0115 -2HT C24 C31 SINGLE y 1.384 0.0100 1.384 0.0100 -2HT C24 C23 SINGLE n 1.509 0.0144 1.509 0.0144 -2HT C26 C27 DOUBLE y 1.377 0.0109 1.377 0.0109 -2HT C26 C25 SINGLE y 1.383 0.0105 1.383 0.0105 -2HT C28 C27 SINGLE y 1.384 0.0119 1.384 0.0119 -2HT C28 C29 SINGLE n 1.433 0.0140 1.433 0.0140 -2HT C28 C31 DOUBLE y 1.389 0.0100 1.389 0.0100 -2HT N30 C29 TRIPLE n 1.149 0.0200 1.149 0.0200 -2HT C26 H26 SINGLE n 1.082 0.0130 0.938 0.0101 -2HT C27 H27 SINGLE n 1.082 0.0130 0.941 0.0168 -2HT C25 H25 SINGLE n 1.082 0.0130 0.944 0.0174 -2HT C31 H31 SINGLE n 1.082 0.0130 0.944 0.0123 -2HT C23 H23 SINGLE n 1.089 0.0100 0.971 0.0135 -2HT C23 H23A SINGLE n 1.089 0.0100 0.971 0.0135 -2HT C23 H23B SINGLE n 1.089 0.0100 0.971 0.0135 +2HT C24 C25 DOUBLE y 1.387 0.0100 1.387 0.0100 +2HT C24 C31 SINGLE y 1.388 0.0100 1.388 0.0100 +2HT C24 C23 SINGLE n 1.506 0.0100 1.506 0.0100 +2HT C26 C27 DOUBLE y 1.380 0.0112 1.380 0.0112 +2HT C26 C25 SINGLE y 1.383 0.0130 1.383 0.0130 +2HT C28 C27 SINGLE y 1.384 0.0100 1.384 0.0100 +2HT C28 C29 SINGLE n 1.440 0.0100 1.440 0.0100 +2HT C28 C31 DOUBLE y 1.388 0.0100 1.388 0.0100 +2HT N30 C29 TRIPLE n 1.143 0.0104 1.143 0.0104 +2HT C26 H26 SINGLE n 1.085 0.0150 0.938 0.0100 +2HT C27 H27 SINGLE n 1.085 0.0150 0.943 0.0163 +2HT C25 H25 SINGLE n 1.085 0.0150 0.944 0.0143 +2HT C31 H31 SINGLE n 1.085 0.0150 0.945 0.0132 +2HT C23 H23 SINGLE n 1.092 0.0100 0.972 0.0144 +2HT C23 H23A SINGLE n 1.092 0.0100 0.972 0.0144 +2HT C23 H23B SINGLE n 1.092 0.0100 0.972 0.0144 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -70,31 +92,32 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2HT C25 C24 C31 117.842 1.50 -2HT C25 C24 C23 121.096 1.50 -2HT C31 C24 C23 121.062 1.50 -2HT C27 C26 C25 120.110 1.50 -2HT C27 C26 H26 119.945 1.50 -2HT C25 C26 H26 119.945 1.50 -2HT C27 C28 C29 119.989 1.50 -2HT C27 C28 C31 120.481 1.50 -2HT C29 C28 C31 119.522 1.50 -2HT C28 C29 N30 177.968 1.50 -2HT C26 C27 C28 119.200 1.50 -2HT C26 C27 H27 120.160 1.50 -2HT C28 C27 H27 120.640 1.50 -2HT C24 C25 C26 121.157 1.50 -2HT C24 C25 H25 119.268 1.50 -2HT C26 C25 H25 119.575 1.50 -2HT C24 C31 C28 121.209 1.50 -2HT C24 C31 H31 118.939 1.50 -2HT C28 C31 H31 119.852 1.50 -2HT C24 C23 H23 109.567 1.50 -2HT C24 C23 H23A 109.567 1.50 -2HT C24 C23 H23B 109.567 1.50 -2HT H23 C23 H23A 109.348 1.50 -2HT H23 C23 H23B 109.348 1.50 -2HT H23A C23 H23B 109.348 1.50 +2HT C25 C24 C31 117.903 1.50 +2HT C25 C24 C23 121.065 1.75 +2HT C31 C24 C23 121.032 1.50 +2HT C27 C26 C25 120.192 1.50 +2HT C27 C26 H26 119.904 1.50 +2HT C25 C26 H26 119.904 1.50 +2HT C27 C28 C29 119.962 1.50 +2HT C27 C28 C31 120.552 1.50 +2HT C29 C28 C31 119.486 1.50 +2HT C28 C29 N30 180.000 3.00 +2HT C26 C27 C28 119.083 1.50 +2HT C26 C27 H27 120.244 1.50 +2HT C28 C27 H27 120.673 1.50 +2HT C24 C25 C26 121.216 1.55 +2HT C24 C25 H25 119.243 1.50 +2HT C26 C25 H25 119.541 1.50 +2HT C24 C31 C28 121.052 1.50 +2HT C24 C31 H31 118.939 1.50 +2HT C28 C31 H31 120.010 1.50 +2HT C24 C23 H23 109.565 1.50 +2HT C24 C23 H23A 109.565 1.50 +2HT C24 C23 H23B 109.565 1.50 +2HT H23 C23 H23A 109.334 1.91 +2HT H23 C23 H23B 109.334 1.91 +2HT H23A C23 H23B 109.334 1.91 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -105,50 +128,64 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2HT const_sp2_sp2_3 C23 C24 C25 C26 180.000 5.0 2 -2HT const_23 C23 C24 C31 C28 180.000 10.0 2 -2HT sp2_sp3_1 C25 C24 C23 H23 150.000 10.0 6 -2HT const_sp2_sp2_9 C25 C26 C27 C28 0.000 5.0 2 -2HT const_sp2_sp2_5 C24 C25 C26 C27 0.000 5.0 2 -2HT other_tor_1 N30 C29 C28 C27 90.000 10.0 1 -2HT const_14 C26 C27 C28 C29 180.000 10.0 2 -2HT const_19 C29 C28 C31 C24 180.000 10.0 2 +2HT const_0 C23 C24 C25 C26 180.000 0.0 1 +2HT const_1 C23 C24 C31 C28 180.000 0.0 1 +2HT sp2_sp3_1 C25 C24 C23 H23 150.000 20.0 6 +2HT const_2 C25 C26 C27 C28 0.000 0.0 1 +2HT const_3 C24 C25 C26 C27 0.000 0.0 1 +2HT const_4 C26 C27 C28 C29 180.000 0.0 1 +2HT const_5 C29 C28 C31 C24 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2HT plan-1 C23 0.020 -2HT plan-1 C24 0.020 -2HT plan-1 C25 0.020 -2HT plan-1 C26 0.020 -2HT plan-1 C27 0.020 -2HT plan-1 C28 0.020 -2HT plan-1 C29 0.020 -2HT plan-1 C31 0.020 -2HT plan-1 H25 0.020 -2HT plan-1 H26 0.020 -2HT plan-1 H27 0.020 -2HT plan-1 H31 0.020 +2HT plan-1 C23 0.020 +2HT plan-1 C24 0.020 +2HT plan-1 C25 0.020 +2HT plan-1 C26 0.020 +2HT plan-1 C27 0.020 +2HT plan-1 C28 0.020 +2HT plan-1 C29 0.020 +2HT plan-1 C31 0.020 +2HT plan-1 H25 0.020 +2HT plan-1 H26 0.020 +2HT plan-1 H27 0.020 +2HT plan-1 H31 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2HT ring-1 C24 YES +2HT ring-1 C26 YES +2HT ring-1 C28 YES +2HT ring-1 C27 YES +2HT ring-1 C25 YES +2HT ring-1 C31 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2HT SMILES ACDLabs 10.04 N#Cc1cccc(c1)C -2HT SMILES_CANONICAL CACTVS 3.341 Cc1cccc(c1)C#N -2HT SMILES CACTVS 3.341 Cc1cccc(c1)C#N -2HT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cccc(c1)C#N -2HT SMILES "OpenEye OEToolkits" 1.5.0 Cc1cccc(c1)C#N -2HT InChI InChI 1.03 InChI=1S/C8H7N/c1-7-3-2-4-8(5-7)6-9/h2-5H,1H3 -2HT InChIKey InChI 1.03 BOHCMQZJWOGWTA-UHFFFAOYSA-N +2HT SMILES ACDLabs 10.04 "N#Cc1cccc(c1)C" +2HT SMILES_CANONICAL CACTVS 3.341 "Cc1cccc(c1)C#N" +2HT SMILES CACTVS 3.341 "Cc1cccc(c1)C#N" +2HT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1)C#N" +2HT SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1)C#N" +2HT InChI InChI 1.03 "InChI=1S/C8H7N/c1-7-3-2-4-8(5-7)6-9/h2-5H,1H3" +2HT InChIKey InChI 1.03 BOHCMQZJWOGWTA-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2HT acedrg 243 "dictionary generator" -2HT acedrg_database 11 "data source" -2HT rdkit 2017.03.2 "Chemoinformatics tool" -2HT refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2HT acedrg 326 "dictionary generator" +2HT acedrg_database 12 "data source" +2HT rdkit 2023.03.3 "Chemoinformatics tool" +2HT servalcat 0.4.120 'optimization tool' diff --git a/2/2HY.cif b/2/2HY.cif index 934253908..481e23b62 100644 --- a/2/2HY.cif +++ b/2/2HY.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,131 +7,188 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2HY 2HY "2-hydroxyethyl (4R)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate" NON-POLYMER 50 32 . -# +2HY 2HY "2-hydroxyethyl (4R)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate" NON-POLYMER 50 32 . + data_comp_2HY -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2HY C1 C CR6 0 37.960 -13.466 2.169 -2HY F1 F F 0 40.285 -8.209 -1.798 -2HY N1 N NR6 0 39.167 -13.044 1.630 -2HY O1 O O 0 36.949 -13.581 1.487 -2HY C2 C CH1 0 39.086 -13.662 4.400 -2HY F2 F F 0 38.771 -7.923 -0.341 -2HY N2 N NR6 0 37.953 -13.758 3.469 -2HY O2 O O 0 42.718 -13.144 4.085 -2HY C3 C CR6 0 40.400 -13.497 3.652 -2HY F3 F F 0 40.746 -8.414 0.256 -2HY N3 N NSP 0 37.915 -8.593 8.944 -2HY O3 O O2 0 41.480 -14.253 5.589 -2HY C4 C CR6 0 40.397 -13.375 2.251 -2HY C5 C CR6 0 39.135 -12.244 0.417 -2HY C6 C CR16 0 39.472 -10.901 0.452 -2HY C7 C CR6 0 39.458 -10.141 -0.713 -2HY C8 C CR16 0 39.103 -10.721 -1.927 -2HY C9 C CR16 0 38.776 -12.068 -1.956 -2HY C10 C CR16 0 38.799 -12.829 -0.794 -2HY C11 C CT 0 39.812 -8.689 -0.650 -2HY C13 C CR6 0 38.828 -12.550 5.414 -2HY C14 C CR16 0 38.576 -11.252 4.991 -2HY C15 C CR16 0 38.340 -10.235 5.899 -2HY C16 C CR6 0 38.354 -10.511 7.260 -2HY C17 C CR16 0 38.604 -11.804 7.701 -2HY C18 C CR16 0 38.838 -12.809 6.779 -2HY C19 C CSP 0 38.110 -9.458 8.213 -2HY C20 C C 0 41.644 -13.574 4.446 -2HY C21 C CH2 0 42.611 -14.426 6.488 -2HY C22 C CH2 0 42.757 -13.183 7.318 -2HY C23 C CH3 0 41.567 -13.543 1.337 -2HY O33 O OH1 0 43.673 -13.355 8.382 -2HY H2 H H 0 39.121 -14.518 4.893 -2HY HN2 H H 0 37.199 -14.034 3.793 -2HY H6 H H 0 39.709 -10.501 1.273 -2HY H8 H H 0 39.086 -10.215 -2.724 -2HY H9 H H 0 38.537 -12.474 -2.772 -2HY H10 H H 0 38.571 -13.743 -0.824 -2HY H14 H H 0 38.566 -11.062 4.070 -2HY H15 H H 0 38.172 -9.362 5.591 -2HY H17 H H 0 38.616 -12.001 8.621 -2HY H18 H H 0 39.007 -13.684 7.083 -2HY H21 H H 0 43.436 -14.595 5.986 -2HY H21A H H 0 42.452 -15.194 7.075 -2HY H22 H H 0 41.883 -12.938 7.686 -2HY H22A H H 0 43.065 -12.448 6.748 -2HY H23 H H 0 42.219 -14.135 1.738 -2HY H23A H H 0 41.978 -12.681 1.171 -2HY H23B H H 0 41.277 -13.926 0.496 -2HY HO33 H H 0 43.723 -12.638 8.827 +2HY C1 C1 C CR6 0 -0.323 -1.112 -2.340 +2HY F1 F1 F F 0 -5.510 -2.870 1.900 +2HY N1 N1 N NH0 0 -0.975 -0.429 -1.283 +2HY O1 O1 O O 0 -0.905 -1.841 -3.165 +2HY C2 C2 C CH1 0 1.853 -0.348 -1.374 +2HY F2 F2 F F 0 -4.790 -1.047 2.675 +2HY N2 N2 N NH1 0 1.010 -1.019 -2.372 +2HY O2 O2 O O 0 3.136 1.743 0.015 +2HY C3 C3 C CR6 0 1.069 0.778 -0.711 +2HY F3 F3 F F 0 -3.528 -2.728 2.507 +2HY N3 N3 N NSP 0 4.459 -4.905 3.105 +2HY O3 O3 O O 0 1.351 3.069 -0.213 +2HY C4 C4 C CR6 0 -0.286 0.655 -0.532 +2HY C5 C5 C CR6 0 -2.363 -0.841 -1.025 +2HY C6 C6 C CR16 0 -2.771 -1.229 0.251 +2HY C7 C7 C CR6 0 -4.085 -1.588 0.505 +2HY C8 C8 C CR16 0 -5.044 -1.486 -0.491 +2HY C9 C9 C CR16 0 -4.661 -1.052 -1.741 +2HY C10 C10 C CR16 0 -3.340 -0.699 -2.000 +2HY C11 C11 C CT 0 -4.472 -2.047 1.874 +2HY C13 C13 C CR6 0 2.430 -1.359 -0.381 +2HY C14 C14 C CR16 0 1.599 -2.140 0.408 +2HY C15 C15 C CR16 0 2.112 -3.053 1.306 +2HY C16 C16 C CR6 0 3.483 -3.200 1.429 +2HY C17 C17 C CR16 0 4.330 -2.429 0.649 +2HY C18 C18 C CR16 0 3.800 -1.520 -0.244 +2HY C19 C19 C CSP 0 4.027 -4.150 2.363 +2HY C20 C20 C C 0 1.952 1.868 -0.235 +2HY C21 C21 C CH2 0 2.094 4.266 0.172 +2HY C22 C22 C CH2 0 1.150 5.428 0.177 +2HY C23 C23 C CH3 0 -1.075 1.603 0.349 +2HY O33 O33 O OH1 0 0.101 5.266 1.115 +2HY H2 H2 H H 0 2.607 0.056 -1.872 +2HY HN2 HN2 H H 0 1.412 -1.389 -3.048 +2HY H6 H6 H H 0 -2.126 -1.310 0.941 +2HY H8 H8 H H 0 -5.944 -1.714 -0.324 +2HY H9 H9 H H 0 -5.303 -0.983 -2.429 +2HY H10 H10 H H 0 -3.097 -0.412 -2.864 +2HY H14 H14 H H 0 0.661 -2.044 0.328 +2HY H15 H15 H H 0 1.527 -3.574 1.832 +2HY H17 H17 H H 0 5.265 -2.521 0.726 +2HY H18 H18 H H 0 4.384 -0.997 -0.773 +2HY H21 H21 H H 0 2.821 4.427 -0.463 +2HY H21A H21A H H 0 2.481 4.146 1.064 +2HY H22 H22 H H 0 0.766 5.532 -0.718 +2HY H22A H22A H H 0 1.648 6.244 0.390 +2HY H23 H23 H H 0 -0.569 1.798 1.154 +2HY H23A H23A H H 0 -1.921 1.221 0.606 +2HY H23B H23B H H 0 -1.241 2.430 -0.132 +2HY HO33 HO33 H H 0 -0.405 5.943 1.083 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2HY C1 C[6](N[6]C[6a]C[6])(N[6]C[6]H)(O){1|C<4>,1|H<1>,4|C<3>} +2HY F1 F(CC[6a]FF) +2HY N1 N[6](C[6a]C[6a]2)(C[6]C[6]C)(C[6]N[6]O){1|C<4>,3|C<3>,3|H<1>} +2HY O1 O(C[6]N[6]2) +2HY C2 C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>} +2HY F2 F(CC[6a]FF) +2HY N2 N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(H){5|C<3>} +2HY O2 O(CC[6]O) +2HY C3 C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO){1|H<1>,4|C<3>} +2HY F3 F(CC[6a]FF) +2HY N3 N(CC[6a]) +2HY O3 O(CC[6]O)(CCHH) +2HY C4 C[6](N[6]C[6a]C[6])(C[6]C[6]C)(CH3){1|H<1>,1|N<3>,1|O<1>,3|C<3>} +2HY C5 C[6a](C[6a]C[6a]H)2(N[6]C[6]2){1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>} +2HY C6 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +2HY C7 C[6a](C[6a]C[6a]H)2(CF3){1|C<3>,1|H<1>,1|N<3>} +2HY C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +2HY C9 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<3>} +2HY C10 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +2HY C11 C(C[6a]C[6a]2)(F)3 +2HY C13 C[6a](C[6]C[6]N[6]H)(C[6a]C[6a]H)2{3|H<1>,4|C<3>} +2HY C14 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<2>,1|N<3>,2|C<3>,2|H<1>} +2HY C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +2HY C16 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +2HY C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +2HY C18 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<2>,1|N<3>,2|C<3>,2|H<1>} +2HY C19 C(C[6a]C[6a]2)(N) +2HY C20 C(C[6]C[6]2)(OC)(O) +2HY C21 C(CHHO)(OC)(H)2 +2HY C22 C(CHHO)(OH)(H)2 +2HY C23 C(C[6]C[6]N[6])(H)3 +2HY O33 O(CCHH)(H) +2HY H2 H(C[6]C[6a]C[6]N[6]) +2HY HN2 H(N[6]C[6]2) +2HY H6 H(C[6a]C[6a]2) +2HY H8 H(C[6a]C[6a]2) +2HY H9 H(C[6a]C[6a]2) +2HY H10 H(C[6a]C[6a]2) +2HY H14 H(C[6a]C[6a]2) +2HY H15 H(C[6a]C[6a]2) +2HY H17 H(C[6a]C[6a]2) +2HY H18 H(C[6a]C[6a]2) +2HY H21 H(CCHO) +2HY H21A H(CCHO) +2HY H22 H(CCHO) +2HY H22A H(CCHO) +2HY H23 H(CC[6]HH) +2HY H23A H(CC[6]HH) +2HY H23B H(CC[6]HH) +2HY HO33 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2HY C1 N1 SINGLE n 1.365 0.0200 1.365 0.0200 -2HY C1 O1 DOUBLE n 1.222 0.0118 1.222 0.0118 -2HY C1 N2 SINGLE n 1.329 0.0100 1.329 0.0100 -2HY F1 C11 SINGLE n 1.329 0.0183 1.329 0.0183 -2HY N1 C4 SINGLE n 1.394 0.0200 1.394 0.0200 -2HY N1 C5 SINGLE n 1.448 0.0101 1.448 0.0101 -2HY C2 N2 SINGLE n 1.465 0.0100 1.465 0.0100 -2HY C2 C3 SINGLE n 1.514 0.0100 1.514 0.0100 -2HY C2 C13 SINGLE n 1.525 0.0107 1.525 0.0107 -2HY F2 C11 SINGLE n 1.329 0.0183 1.329 0.0183 -2HY O2 C20 DOUBLE n 1.209 0.0129 1.209 0.0129 -2HY C3 C4 DOUBLE n 1.376 0.0200 1.376 0.0200 -2HY C3 C20 SINGLE n 1.468 0.0100 1.468 0.0100 -2HY F3 C11 SINGLE n 1.329 0.0183 1.329 0.0183 -2HY N3 C19 TRIPLE n 1.149 0.0200 1.149 0.0200 -2HY O3 C20 SINGLE n 1.332 0.0104 1.332 0.0104 -2HY O3 C21 SINGLE n 1.450 0.0100 1.450 0.0100 -2HY C4 C23 SINGLE n 1.487 0.0123 1.487 0.0123 -2HY C5 C6 DOUBLE y 1.382 0.0100 1.382 0.0100 -2HY C5 C10 SINGLE y 1.381 0.0102 1.381 0.0102 -2HY C6 C7 SINGLE y 1.385 0.0100 1.385 0.0100 -2HY C7 C8 DOUBLE y 1.386 0.0100 1.386 0.0100 -2HY C7 C11 SINGLE n 1.491 0.0100 1.491 0.0100 -2HY C8 C9 SINGLE y 1.380 0.0131 1.380 0.0131 -2HY C9 C10 DOUBLE y 1.385 0.0100 1.385 0.0100 -2HY C13 C14 DOUBLE y 1.384 0.0100 1.384 0.0100 -2HY C13 C18 SINGLE y 1.384 0.0100 1.384 0.0100 -2HY C14 C15 SINGLE y 1.380 0.0100 1.380 0.0100 -2HY C15 C16 DOUBLE y 1.386 0.0100 1.386 0.0100 -2HY C16 C17 SINGLE y 1.386 0.0100 1.386 0.0100 -2HY C16 C19 SINGLE n 1.441 0.0112 1.441 0.0112 -2HY C17 C18 DOUBLE y 1.380 0.0100 1.380 0.0100 -2HY C21 C22 SINGLE n 1.501 0.0106 1.501 0.0106 -2HY C22 O33 SINGLE n 1.414 0.0200 1.414 0.0200 -2HY C2 H2 SINGLE n 1.089 0.0100 0.988 0.0153 -2HY N2 HN2 SINGLE n 1.016 0.0100 0.866 0.0100 -2HY C6 H6 SINGLE n 1.082 0.0130 0.944 0.0100 -2HY C8 H8 SINGLE n 1.082 0.0130 0.944 0.0174 -2HY C9 H9 SINGLE n 1.082 0.0130 0.943 0.0185 -2HY C10 H10 SINGLE n 1.082 0.0130 0.943 0.0125 -2HY C14 H14 SINGLE n 1.082 0.0130 0.941 0.0171 -2HY C15 H15 SINGLE n 1.082 0.0130 0.941 0.0168 -2HY C17 H17 SINGLE n 1.082 0.0130 0.941 0.0168 -2HY C18 H18 SINGLE n 1.082 0.0130 0.941 0.0171 -2HY C21 H21 SINGLE n 1.089 0.0100 0.980 0.0146 -2HY C21 H21A SINGLE n 1.089 0.0100 0.980 0.0146 -2HY C22 H22 SINGLE n 1.089 0.0100 0.980 0.0144 -2HY C22 H22A SINGLE n 1.089 0.0100 0.980 0.0144 -2HY C23 H23 SINGLE n 1.089 0.0100 0.969 0.0150 -2HY C23 H23A SINGLE n 1.089 0.0100 0.969 0.0150 -2HY C23 H23B SINGLE n 1.089 0.0100 0.969 0.0150 -2HY O33 HO33 SINGLE n 0.970 0.0120 0.846 0.0200 +2HY C1 N1 SINGLE n 1.404 0.0111 1.404 0.0111 +2HY C1 O1 DOUBLE n 1.237 0.0200 1.237 0.0200 +2HY C1 N2 SINGLE n 1.335 0.0100 1.335 0.0100 +2HY F1 C11 SINGLE n 1.323 0.0200 1.323 0.0200 +2HY N1 C4 SINGLE n 1.407 0.0200 1.407 0.0200 +2HY N1 C5 SINGLE n 1.456 0.0100 1.456 0.0100 +2HY C2 N2 SINGLE n 1.466 0.0100 1.466 0.0100 +2HY C2 C3 SINGLE n 1.515 0.0100 1.515 0.0100 +2HY C2 C13 SINGLE n 1.525 0.0100 1.525 0.0100 +2HY F2 C11 SINGLE n 1.323 0.0200 1.323 0.0200 +2HY O2 C20 DOUBLE n 1.210 0.0126 1.210 0.0126 +2HY C3 C4 DOUBLE n 1.355 0.0100 1.355 0.0100 +2HY C3 C20 SINGLE n 1.467 0.0100 1.467 0.0100 +2HY F3 C11 SINGLE n 1.323 0.0200 1.323 0.0200 +2HY N3 C19 TRIPLE n 1.143 0.0104 1.143 0.0104 +2HY O3 C20 SINGLE n 1.334 0.0125 1.334 0.0125 +2HY O3 C21 SINGLE n 1.458 0.0100 1.458 0.0100 +2HY C4 C23 SINGLE n 1.505 0.0100 1.505 0.0100 +2HY C5 C6 DOUBLE y 1.390 0.0117 1.390 0.0117 +2HY C5 C10 SINGLE y 1.381 0.0114 1.381 0.0114 +2HY C6 C7 SINGLE y 1.385 0.0100 1.385 0.0100 +2HY C7 C8 DOUBLE y 1.386 0.0100 1.386 0.0100 +2HY C7 C11 SINGLE n 1.488 0.0103 1.488 0.0103 +2HY C8 C9 SINGLE y 1.379 0.0116 1.379 0.0116 +2HY C9 C10 DOUBLE y 1.391 0.0100 1.391 0.0100 +2HY C13 C14 DOUBLE y 1.384 0.0100 1.384 0.0100 +2HY C13 C18 SINGLE y 1.384 0.0100 1.384 0.0100 +2HY C14 C15 SINGLE y 1.380 0.0100 1.380 0.0100 +2HY C15 C16 DOUBLE y 1.386 0.0113 1.386 0.0113 +2HY C16 C17 SINGLE y 1.386 0.0113 1.386 0.0113 +2HY C16 C19 SINGLE n 1.440 0.0107 1.440 0.0107 +2HY C17 C18 DOUBLE y 1.380 0.0100 1.380 0.0100 +2HY C21 C22 SINGLE n 1.497 0.0200 1.497 0.0200 +2HY C22 O33 SINGLE n 1.417 0.0200 1.417 0.0200 +2HY C2 H2 SINGLE n 1.092 0.0100 0.989 0.0147 +2HY N2 HN2 SINGLE n 1.013 0.0120 0.868 0.0184 +2HY C6 H6 SINGLE n 1.085 0.0150 0.948 0.0100 +2HY C8 H8 SINGLE n 1.085 0.0150 0.944 0.0143 +2HY C9 H9 SINGLE n 1.085 0.0150 0.943 0.0184 +2HY C10 H10 SINGLE n 1.085 0.0150 0.942 0.0127 +2HY C14 H14 SINGLE n 1.085 0.0150 0.946 0.0100 +2HY C15 H15 SINGLE n 1.085 0.0150 0.943 0.0163 +2HY C17 H17 SINGLE n 1.085 0.0150 0.943 0.0163 +2HY C18 H18 SINGLE n 1.085 0.0150 0.946 0.0100 +2HY C21 H21 SINGLE n 1.092 0.0100 0.979 0.0159 +2HY C21 H21A SINGLE n 1.092 0.0100 0.979 0.0159 +2HY C22 H22 SINGLE n 1.092 0.0100 0.979 0.0126 +2HY C22 H22A SINGLE n 1.092 0.0100 0.979 0.0126 +2HY C23 H23 SINGLE n 1.092 0.0100 0.971 0.0157 +2HY C23 H23A SINGLE n 1.092 0.0100 0.971 0.0157 +2HY C23 H23B SINGLE n 1.092 0.0100 0.971 0.0157 +2HY O33 HO33 SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -140,93 +196,94 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2HY N1 C1 O1 121.497 1.50 -2HY N1 C1 N2 116.289 1.50 -2HY O1 C1 N2 122.214 1.50 -2HY C1 N1 C4 121.599 1.50 -2HY C1 N1 C5 117.748 2.15 -2HY C4 N1 C5 120.653 1.50 -2HY N2 C2 C3 109.037 1.50 -2HY N2 C2 C13 110.723 1.50 -2HY N2 C2 H2 107.948 1.50 -2HY C3 C2 C13 113.316 1.50 -2HY C3 C2 H2 108.157 1.50 -2HY C13 C2 H2 107.963 1.50 -2HY C1 N2 C2 124.380 1.96 -2HY C1 N2 HN2 117.443 2.07 -2HY C2 N2 HN2 118.177 1.50 -2HY C2 C3 C4 120.812 1.50 -2HY C2 C3 C20 117.198 2.29 -2HY C4 C3 C20 121.990 1.74 -2HY C20 O3 C21 116.089 1.50 -2HY N1 C4 C3 118.336 1.66 -2HY N1 C4 C23 115.901 1.66 -2HY C3 C4 C23 125.763 1.83 -2HY N1 C5 C6 120.374 1.50 -2HY N1 C5 C10 120.374 1.50 -2HY C6 C5 C10 119.252 2.20 -2HY C5 C6 C7 120.727 1.50 -2HY C5 C6 H6 119.858 1.50 -2HY C7 C6 H6 119.416 1.50 -2HY C6 C7 C8 121.449 1.50 -2HY C6 C7 C11 118.995 1.50 -2HY C8 C7 C11 119.556 1.50 -2HY C7 C8 C9 118.825 1.50 -2HY C7 C8 H8 120.807 1.50 -2HY C9 C8 H8 120.368 1.50 -2HY C8 C9 C10 120.132 1.50 -2HY C8 C9 H9 120.051 1.50 -2HY C10 C9 H9 119.817 1.50 -2HY C5 C10 C9 119.616 1.50 -2HY C5 C10 H10 120.025 1.50 -2HY C9 C10 H10 120.359 1.50 -2HY F1 C11 F2 105.974 1.50 -2HY F1 C11 F3 105.974 1.50 -2HY F1 C11 C7 112.813 1.50 -2HY F2 C11 F3 105.974 1.50 -2HY F2 C11 C7 112.813 1.50 -2HY F3 C11 C7 112.813 1.50 -2HY C2 C13 C14 120.846 1.50 -2HY C2 C13 C18 120.846 1.50 -2HY C14 C13 C18 118.308 1.50 -2HY C13 C14 C15 121.011 1.50 -2HY C13 C14 H14 119.446 1.50 -2HY C15 C14 H14 119.544 1.50 -2HY C14 C15 C16 119.773 1.50 -2HY C14 C15 H15 119.798 1.50 -2HY C16 C15 H15 120.429 1.50 -2HY C15 C16 C17 120.124 1.50 -2HY C15 C16 C19 119.938 1.50 -2HY C17 C16 C19 119.938 1.50 -2HY C16 C17 C18 119.773 1.50 -2HY C16 C17 H17 120.429 1.50 -2HY C18 C17 H17 119.798 1.50 -2HY C13 C18 C17 121.011 1.50 -2HY C13 C18 H18 119.446 1.50 -2HY C17 C18 H18 119.544 1.50 -2HY N3 C19 C16 177.968 1.50 -2HY O2 C20 C3 125.214 1.85 -2HY O2 C20 O3 122.679 1.50 -2HY C3 C20 O3 112.107 1.50 -2HY O3 C21 C22 108.034 2.23 -2HY O3 C21 H21 110.067 1.50 -2HY O3 C21 H21A 110.067 1.50 -2HY C22 C21 H21 109.795 1.50 -2HY C22 C21 H21A 109.795 1.50 -2HY H21 C21 H21A 108.274 1.50 -2HY C21 C22 O33 112.284 1.56 -2HY C21 C22 H22 109.198 1.50 -2HY C21 C22 H22A 109.198 1.50 -2HY O33 C22 H22 109.012 1.50 -2HY O33 C22 H22A 109.012 1.50 -2HY H22 C22 H22A 108.093 1.50 -2HY C4 C23 H23 109.772 1.50 -2HY C4 C23 H23A 109.772 1.50 -2HY C4 C23 H23B 109.772 1.50 -2HY H23 C23 H23A 109.380 1.50 -2HY H23 C23 H23B 109.380 1.50 -2HY H23A C23 H23B 109.380 1.50 -2HY C22 O33 HO33 109.347 1.86 +2HY N1 C1 O1 122.065 1.50 +2HY N1 C1 N2 116.235 1.50 +2HY O1 C1 N2 121.700 2.31 +2HY C1 N1 C4 123.559 1.50 +2HY C1 N1 C5 115.998 1.50 +2HY C4 N1 C5 120.443 1.50 +2HY N2 C2 C3 109.057 1.50 +2HY N2 C2 C13 110.888 1.50 +2HY N2 C2 H2 107.728 1.50 +2HY C3 C2 C13 113.318 1.50 +2HY C3 C2 H2 108.182 1.50 +2HY C13 C2 H2 107.942 1.50 +2HY C1 N2 C2 124.843 3.00 +2HY C1 N2 HN2 117.148 3.00 +2HY C2 N2 HN2 118.008 1.99 +2HY C2 C3 C4 120.923 1.92 +2HY C2 C3 C20 117.165 3.00 +2HY C4 C3 C20 121.912 3.00 +2HY C20 O3 C21 117.460 1.75 +2HY N1 C4 C3 118.212 1.50 +2HY N1 C4 C23 115.915 2.32 +2HY C3 C4 C23 125.873 2.62 +2HY N1 C5 C6 120.379 1.50 +2HY N1 C5 C10 120.142 1.50 +2HY C6 C5 C10 119.480 3.00 +2HY C5 C6 C7 120.670 1.50 +2HY C5 C6 H6 119.920 1.50 +2HY C7 C6 H6 119.410 1.50 +2HY C6 C7 C8 121.392 1.50 +2HY C6 C7 C11 119.037 1.50 +2HY C8 C7 C11 119.571 1.50 +2HY C7 C8 C9 118.833 1.50 +2HY C7 C8 H8 120.805 1.50 +2HY C9 C8 H8 120.361 1.50 +2HY C8 C9 C10 120.037 1.50 +2HY C8 C9 H9 120.089 1.50 +2HY C10 C9 H9 119.874 1.50 +2HY C5 C10 C9 119.588 1.50 +2HY C5 C10 H10 120.085 1.50 +2HY C9 C10 H10 120.327 1.50 +2HY F1 C11 F2 105.767 3.00 +2HY F1 C11 F3 105.767 3.00 +2HY F1 C11 C7 112.985 1.80 +2HY F2 C11 F3 105.767 3.00 +2HY F2 C11 C7 112.985 1.80 +2HY F3 C11 C7 112.985 1.80 +2HY C2 C13 C14 120.842 1.59 +2HY C2 C13 C18 120.842 1.59 +2HY C14 C13 C18 118.317 1.50 +2HY C13 C14 C15 121.012 1.50 +2HY C13 C14 H14 119.447 1.50 +2HY C15 C14 H14 119.541 1.50 +2HY C14 C15 C16 119.802 1.50 +2HY C14 C15 H15 119.815 1.50 +2HY C16 C15 H15 120.383 1.50 +2HY C15 C16 C17 120.056 1.50 +2HY C15 C16 C19 119.972 1.50 +2HY C17 C16 C19 119.972 1.50 +2HY C16 C17 C18 119.802 1.50 +2HY C16 C17 H17 120.383 1.50 +2HY C18 C17 H17 119.815 1.50 +2HY C13 C18 C17 121.012 1.50 +2HY C13 C18 H18 119.447 1.50 +2HY C17 C18 H18 119.541 1.50 +2HY N3 C19 C16 180.000 3.00 +2HY O2 C20 C3 125.097 3.00 +2HY O2 C20 O3 122.748 2.07 +2HY C3 C20 O3 112.155 2.26 +2HY O3 C21 C22 108.167 3.00 +2HY O3 C21 H21 109.778 1.50 +2HY O3 C21 H21A 109.778 1.50 +2HY C22 C21 H21 109.878 1.50 +2HY C22 C21 H21A 109.878 1.50 +2HY H21 C21 H21A 108.266 1.87 +2HY C21 C22 O33 112.358 3.00 +2HY C21 C22 H22 109.102 1.50 +2HY C21 C22 H22A 109.102 1.50 +2HY O33 C22 H22 109.097 1.50 +2HY O33 C22 H22A 109.097 1.50 +2HY H22 C22 H22A 108.164 2.89 +2HY C4 C23 H23 109.591 1.50 +2HY C4 C23 H23A 109.591 1.50 +2HY C4 C23 H23B 109.591 1.50 +2HY H23 C23 H23A 109.328 2.26 +2HY H23 C23 H23B 109.328 2.26 +2HY H23A C23 H23B 109.328 2.26 +2HY C22 O33 HO33 109.026 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -237,34 +294,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2HY sp2_sp2_3 O1 C1 N1 C4 180.000 5.0 2 -2HY sp2_sp2_15 O1 C1 N2 C2 180.000 5.0 2 -2HY sp2_sp2_25 O2 C20 O3 C21 180.000 5.0 2 -2HY sp3_sp3_1 C22 C21 O3 C20 180.000 10.0 3 -2HY sp2_sp3_19 N1 C4 C23 H23 150.000 10.0 6 -2HY const_sp2_sp2_3 N1 C5 C6 C7 180.000 5.0 2 -2HY const_42 C9 C10 C5 N1 180.000 10.0 2 -2HY const_sp2_sp2_6 C5 C6 C7 C11 180.000 5.0 2 -2HY const_11 C11 C7 C8 C9 180.000 10.0 2 -2HY sp2_sp3_25 C6 C7 C11 F1 150.000 10.0 6 -2HY const_13 C7 C8 C9 C10 0.000 10.0 2 -2HY const_17 C5 C10 C9 C8 0.000 10.0 2 -2HY const_23 C2 C13 C14 C15 180.000 10.0 2 -2HY const_47 C2 C13 C18 C17 180.000 10.0 2 -2HY const_25 C13 C14 C15 C16 0.000 10.0 2 -2HY const_30 C14 C15 C16 C19 180.000 10.0 2 -2HY const_35 C19 C16 C17 C18 180.000 10.0 2 -2HY other_tor_1 N3 C19 C16 C15 90.000 10.0 1 -2HY const_37 C16 C17 C18 C13 0.000 10.0 2 -2HY sp3_sp3_4 O3 C21 C22 O33 180.000 10.0 3 -2HY sp3_sp3_13 C21 C22 O33 HO33 180.000 10.0 3 -2HY sp2_sp2_7 C23 C4 N1 C1 180.000 5.0 2 -2HY sp2_sp2_17 C6 C5 N1 C1 180.000 5.0 2 -2HY sp2_sp3_13 C14 C13 C2 N2 150.000 10.0 6 -2HY sp2_sp3_7 C1 N2 C2 C3 0.000 10.0 6 -2HY sp2_sp3_4 C20 C3 C2 N2 180.000 10.0 6 -2HY sp2_sp2_12 C20 C3 C4 C23 0.000 5.0 2 -2HY sp2_sp2_23 O2 C20 C3 C2 0.000 5.0 2 +2HY sp2_sp2_1 O1 C1 N1 C4 180.000 5.0 1 +2HY sp2_sp2_2 O1 C1 N2 C2 180.000 5.0 1 +2HY sp2_sp2_3 O2 C20 O3 C21 180.000 5.0 2 +2HY sp2_sp3_1 C22 C21 O3 C20 180.000 20.0 3 +2HY sp2_sp3_2 N1 C4 C23 H23 150.000 20.0 6 +2HY const_0 N1 C5 C6 C7 180.000 0.0 1 +2HY const_1 C9 C10 C5 N1 180.000 0.0 1 +2HY const_2 C5 C6 C7 C11 180.000 0.0 1 +2HY const_3 C11 C7 C8 C9 180.000 0.0 1 +2HY sp2_sp3_3 C6 C7 C11 F1 150.000 20.0 6 +2HY const_4 C7 C8 C9 C10 0.000 0.0 1 +2HY const_5 C5 C10 C9 C8 0.000 0.0 1 +2HY const_6 C2 C13 C14 C15 180.000 0.0 1 +2HY const_7 C2 C13 C18 C17 180.000 0.0 1 +2HY const_8 C13 C14 C15 C16 0.000 0.0 1 +2HY const_9 C14 C15 C16 C19 180.000 0.0 1 +2HY const_10 C19 C16 C17 C18 180.000 0.0 1 +2HY const_11 C16 C17 C18 C13 0.000 0.0 1 +2HY sp3_sp3_1 O3 C21 C22 O33 180.000 10.0 3 +2HY sp3_sp3_2 C21 C22 O33 HO33 180.000 10.0 3 +2HY sp2_sp2_4 C23 C4 N1 C1 180.000 5.0 1 +2HY sp2_sp2_5 C6 C5 N1 C1 180.000 5.0 2 +2HY sp2_sp3_4 C14 C13 C2 N2 150.000 20.0 6 +2HY sp2_sp3_5 C1 N2 C2 C3 0.000 20.0 6 +2HY sp2_sp3_6 C20 C3 C2 N2 180.000 20.0 6 +2HY sp2_sp2_6 C20 C3 C4 C23 0.000 5.0 1 +2HY sp2_sp2_7 O2 C20 C3 C2 0.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -273,80 +330,107 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -2HY chir_1 C2 N2 C3 C13 negative -2HY chir_2 C11 F1 F2 F3 both +2HY chir_1 C2 N2 C3 C13 negative +2HY chir_2 C11 F1 F2 F3 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2HY plan-1 C10 0.020 -2HY plan-1 C11 0.020 -2HY plan-1 C5 0.020 -2HY plan-1 C6 0.020 -2HY plan-1 C7 0.020 -2HY plan-1 C8 0.020 -2HY plan-1 C9 0.020 -2HY plan-1 H10 0.020 -2HY plan-1 H6 0.020 -2HY plan-1 H8 0.020 -2HY plan-1 H9 0.020 -2HY plan-1 N1 0.020 -2HY plan-2 C13 0.020 -2HY plan-2 C14 0.020 -2HY plan-2 C15 0.020 -2HY plan-2 C16 0.020 -2HY plan-2 C17 0.020 -2HY plan-2 C18 0.020 -2HY plan-2 C19 0.020 -2HY plan-2 C2 0.020 -2HY plan-2 H14 0.020 -2HY plan-2 H15 0.020 -2HY plan-2 H17 0.020 -2HY plan-2 H18 0.020 -2HY plan-3 C1 0.020 -2HY plan-3 N1 0.020 -2HY plan-3 N2 0.020 -2HY plan-3 O1 0.020 -2HY plan-4 C1 0.020 -2HY plan-4 C4 0.020 -2HY plan-4 C5 0.020 -2HY plan-4 N1 0.020 -2HY plan-5 C1 0.020 -2HY plan-5 C2 0.020 -2HY plan-5 HN2 0.020 -2HY plan-5 N2 0.020 -2HY plan-6 C2 0.020 -2HY plan-6 C20 0.020 -2HY plan-6 C3 0.020 -2HY plan-6 C4 0.020 -2HY plan-7 C23 0.020 -2HY plan-7 C3 0.020 -2HY plan-7 C4 0.020 -2HY plan-7 N1 0.020 -2HY plan-8 C20 0.020 -2HY plan-8 C3 0.020 -2HY plan-8 O2 0.020 -2HY plan-8 O3 0.020 +2HY plan-1 C10 0.020 +2HY plan-1 C11 0.020 +2HY plan-1 C5 0.020 +2HY plan-1 C6 0.020 +2HY plan-1 C7 0.020 +2HY plan-1 C8 0.020 +2HY plan-1 C9 0.020 +2HY plan-1 H10 0.020 +2HY plan-1 H6 0.020 +2HY plan-1 H8 0.020 +2HY plan-1 H9 0.020 +2HY plan-1 N1 0.020 +2HY plan-2 C13 0.020 +2HY plan-2 C14 0.020 +2HY plan-2 C15 0.020 +2HY plan-2 C16 0.020 +2HY plan-2 C17 0.020 +2HY plan-2 C18 0.020 +2HY plan-2 C19 0.020 +2HY plan-2 C2 0.020 +2HY plan-2 H14 0.020 +2HY plan-2 H15 0.020 +2HY plan-2 H17 0.020 +2HY plan-2 H18 0.020 +2HY plan-3 C1 0.020 +2HY plan-3 N1 0.020 +2HY plan-3 N2 0.020 +2HY plan-3 O1 0.020 +2HY plan-4 C1 0.020 +2HY plan-4 C4 0.020 +2HY plan-4 C5 0.020 +2HY plan-4 N1 0.020 +2HY plan-5 C1 0.020 +2HY plan-5 C2 0.020 +2HY plan-5 HN2 0.020 +2HY plan-5 N2 0.020 +2HY plan-6 C2 0.020 +2HY plan-6 C20 0.020 +2HY plan-6 C3 0.020 +2HY plan-6 C4 0.020 +2HY plan-7 C23 0.020 +2HY plan-7 C3 0.020 +2HY plan-7 C4 0.020 +2HY plan-7 N1 0.020 +2HY plan-8 C20 0.020 +2HY plan-8 C3 0.020 +2HY plan-8 O2 0.020 +2HY plan-8 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2HY ring-1 C1 NO +2HY ring-1 N1 NO +2HY ring-1 C2 NO +2HY ring-1 N2 NO +2HY ring-1 C3 NO +2HY ring-1 C4 NO +2HY ring-2 C5 YES +2HY ring-2 C6 YES +2HY ring-2 C7 YES +2HY ring-2 C8 YES +2HY ring-2 C9 YES +2HY ring-2 C10 YES +2HY ring-3 C13 YES +2HY ring-3 C14 YES +2HY ring-3 C15 YES +2HY ring-3 C16 YES +2HY ring-3 C17 YES +2HY ring-3 C18 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2HY SMILES ACDLabs 12.01 FC(F)(F)c1cc(ccc1)N2C(=C(C(=O)OCCO)C(NC2=O)c3ccc(C#N)cc3)C -2HY SMILES_CANONICAL CACTVS 3.370 CC1=C([C@H](NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3)C#N)C(=O)OCCO -2HY SMILES CACTVS 3.370 CC1=C([CH](NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3)C#N)C(=O)OCCO -2HY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 CC1=C([C@H](NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3)C#N)C(=O)OCCO -2HY SMILES "OpenEye OEToolkits" 1.7.0 CC1=C(C(NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3)C#N)C(=O)OCCO -2HY InChI InChI 1.03 InChI=1S/C22H18F3N3O4/c1-13-18(20(30)32-10-9-29)19(15-7-5-14(12-26)6-8-15)27-21(31)28(13)17-4-2-3-16(11-17)22(23,24)25/h2-8,11,19,29H,9-10H2,1H3,(H,27,31)/t19-/m1/s1 -2HY InChIKey InChI 1.03 XERLAFZWYABQAT-LJQANCHMSA-N +2HY SMILES ACDLabs 12.01 "FC(F)(F)c1cc(ccc1)N2C(=C(C(=O)OCCO)C(NC2=O)c3ccc(C#N)cc3)C" +2HY SMILES_CANONICAL CACTVS 3.370 "CC1=C([C@H](NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3)C#N)C(=O)OCCO" +2HY SMILES CACTVS 3.370 "CC1=C([CH](NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3)C#N)C(=O)OCCO" +2HY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC1=C([C@H](NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3)C#N)C(=O)OCCO" +2HY SMILES "OpenEye OEToolkits" 1.7.0 "CC1=C(C(NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3)C#N)C(=O)OCCO" +2HY InChI InChI 1.03 "InChI=1S/C22H18F3N3O4/c1-13-18(20(30)32-10-9-29)19(15-7-5-14(12-26)6-8-15)27-21(31)28(13)17-4-2-3-16(11-17)22(23,24)25/h2-8,11,19,29H,9-10H2,1H3,(H,27,31)/t19-/m1/s1" +2HY InChIKey InChI 1.03 XERLAFZWYABQAT-LJQANCHMSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2HY acedrg 243 "dictionary generator" -2HY acedrg_database 11 "data source" -2HY rdkit 2017.03.2 "Chemoinformatics tool" -2HY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2HY acedrg 326 "dictionary generator" +2HY acedrg_database 12 "data source" +2HY rdkit 2023.03.3 "Chemoinformatics tool" +2HY servalcat 0.4.120 'optimization tool' diff --git a/2/2IC.cif b/2/2IC.cif index 0762d2931..8f90774fa 100644 --- a/2/2IC.cif +++ b/2/2IC.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,145 +7,208 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2IC 2IC "5-[(5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL)-1-METHYL-2,4-DIOXO-1,3,7-TRIAZASPIRO [4.4]NON-7-YL]METHYL]-3-THIOPHENECARBOXYLICACID" NON-POLYMER 56 37 . -# +2IC 2IC "5-[(5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL)-1-METHYL-2,4-DIOXO-1,3,7-TRIAZASPIRO [4.4]NON-7-YL]METHYL]-3-THIOPHENECARBOXYLICACID" NON-POLYMER 56 37 . + data_comp_2IC -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2IC C2 C CR6 0 -6.455 -0.615 28.727 -2IC C3 C CR16 0 -5.765 -0.215 29.861 -2IC C8 C CR6 0 -7.993 1.192 28.971 -2IC C9 C CR16 0 -7.570 0.077 28.271 -2IC C12 C CR5 0 -10.391 1.879 29.148 -2IC C14 C CT 0 -10.800 2.524 26.929 -2IC C15 C CH2 0 -11.176 3.931 26.400 -2IC N18 N NT 0 -11.542 3.732 24.979 -2IC C19 C CH2 0 -11.068 2.419 24.538 -2IC C22 C CH1 0 -11.277 1.571 25.795 -2IC C24 C CR6 0 -10.713 0.164 25.810 -2IC C27 C CR16 0 -10.846 -2.097 26.664 -2IC C30 C CR16 0 -9.111 -1.510 25.107 -2IC C32 C CR16 0 -9.597 -0.218 25.063 -2IC C34 C CSP 0 -9.235 -3.805 25.960 -2IC CL1 CL CL 0 -5.917 -2.014 27.851 -2IC C5 C CR6 0 -6.218 0.906 30.539 -2IC C6 C CR16 0 -7.329 1.618 30.108 -2IC N11 N NT 0 -9.153 1.925 28.513 -2IC N13 N NR5 0 -11.358 2.202 28.237 -2IC C25 C CR16 0 -11.320 -0.802 26.610 -2IC C29 C CR6 0 -9.737 -2.455 25.910 -2IC N35 N NSP 0 -8.794 -4.866 25.989 -2IC C36 C CH2 0 -11.165 4.830 24.079 -2IC C39 C CR5 0 -11.945 6.068 24.366 -2IC S40 S S2 0 -11.209 7.303 25.215 -2IC C41 C CR15 0 -12.533 8.313 25.196 -2IC C43 C CR5 0 -13.576 7.713 24.532 -2IC C44 C CR15 0 -13.216 6.388 24.048 -2IC C46 C C 0 -14.886 8.285 24.314 -2IC O47 O O 0 -15.868 7.688 24.705 -2IC O48 O OC -1 -14.983 9.352 23.744 -2IC C50 C CR5 0 -9.303 2.418 27.217 -2IC O51 O O 0 -8.398 2.708 26.474 -2IC C52 C CH3 0 -12.775 2.218 28.557 -2IC O56 O O 0 -10.572 1.595 30.309 -2IC CL57 CL CL 0 -5.379 1.436 31.963 -2IC H3 H H 0 -5.010 -0.692 30.162 -2IC H9 H H 0 -8.025 -0.206 27.502 -2IC H151 H H 0 -11.928 4.297 26.896 -2IC H152 H H 0 -10.425 4.544 26.483 -2IC H191 H H 0 -10.128 2.457 24.280 -2IC H192 H H 0 -11.599 2.084 23.791 -2IC H22 H H 0 -12.253 1.478 25.898 -2IC H27 H H 0 -11.277 -2.731 27.210 -2IC H30 H H 0 -8.358 -1.744 24.593 -2IC H32 H H 0 -9.163 0.413 24.517 -2IC H6 H H 0 -7.623 2.374 30.577 -2IC H25 H H 0 -12.075 -0.565 27.123 -2IC H361 H H 0 -11.326 4.558 23.153 -2IC H362 H H 0 -10.208 5.016 24.176 -2IC H41 H H 0 -12.512 9.163 25.600 -2IC H44 H H 0 -13.802 5.827 23.570 -2IC H521 H H 0 -13.284 2.529 27.789 -2IC H522 H H 0 -12.930 2.813 29.309 -2IC H523 H H 0 -13.063 1.319 28.791 +2IC C2 C2 C CR6 0 -6.010 -0.367 28.493 +2IC C3 C3 C CR16 0 -5.558 -0.183 29.784 +2IC C8 C8 C CR6 0 -7.936 0.995 28.888 +2IC C9 C9 C CR16 0 -7.166 0.230 28.020 +2IC C12 C12 C CR5 0 -10.341 1.900 29.134 +2IC C14 C14 C CT 0 -10.753 2.575 26.908 +2IC C15 C15 C CH2 0 -10.927 3.966 26.236 +2IC N18 N18 N N30 0 -11.644 3.726 24.969 +2IC C19 C19 C CH2 0 -11.351 2.347 24.559 +2IC C22 C22 C CH1 0 -11.305 1.540 25.862 +2IC C24 C24 C CR6 0 -10.678 0.152 25.862 +2IC C27 C27 C CR16 0 -10.571 -2.005 26.958 +2IC C30 C30 C CR16 0 -9.199 -1.585 25.042 +2IC C32 C32 C CR16 0 -9.719 -0.311 24.958 +2IC C34 C34 C CSP 0 -9.086 -3.769 26.137 +2IC CL1 CL1 CL CL 0 -5.087 -1.366 27.414 +2IC C5 C5 C CR6 0 -6.321 0.618 30.610 +2IC C6 C6 C CR16 0 -7.489 1.228 30.183 +2IC N11 N11 N NH0 0 -9.147 1.650 28.392 +2IC N13 N13 N NH0 0 -11.283 2.413 28.277 +2IC C25 C25 C CR16 0 -11.083 -0.728 26.864 +2IC C29 C29 C CR6 0 -9.626 -2.438 26.045 +2IC N35 N35 N NSP 0 -8.655 -4.825 26.210 +2IC C36 C36 C CH2 0 -11.474 4.713 23.882 +2IC C39 C39 C CR5 0 -12.064 6.055 24.190 +2IC S40 S40 S S2 0 -11.062 7.388 24.617 +2IC C41 C41 C CR15 0 -12.368 8.458 24.786 +2IC C43 C43 C CR5 0 -13.562 7.825 24.520 +2IC C44 C44 C CR15 0 -13.363 6.450 24.178 +2IC C46 C46 C C 0 -14.898 8.513 24.586 +2IC O47 O47 O O 0 -15.922 7.840 24.325 +2IC O48 O48 O OC -1 -14.931 9.728 24.898 +2IC C50 C50 C CR5 0 -9.265 2.281 27.164 +2IC O51 O51 O O 0 -8.370 2.504 26.396 +2IC C52 C52 C CH3 0 -12.648 2.710 28.736 +2IC O56 O56 O O 0 -10.512 1.640 30.316 +2IC CL57 CL57 CL CL 0 -5.795 0.880 32.244 +2IC H3 H3 H H 0 -4.764 -0.588 30.089 +2IC H9 H9 H H 0 -7.454 0.072 27.136 +2IC H151 H151 H H 0 -10.062 4.383 26.071 +2IC H152 H152 H H 0 -11.441 4.563 26.808 +2IC H191 H191 H H 0 -10.498 2.300 24.087 +2IC H192 H192 H H 0 -12.052 2.008 23.971 +2IC H22 H22 H H 0 -12.247 1.391 26.103 +2IC H27 H27 H H 0 -10.868 -2.579 27.645 +2IC H30 H30 H H 0 -8.555 -1.871 24.415 +2IC H32 H32 H H 0 -9.414 0.257 24.269 +2IC H6 H6 H H 0 -7.984 1.767 30.775 +2IC H25 H25 H H 0 -11.727 -0.444 27.493 +2IC H361 H361 H H 0 -11.896 4.374 23.063 +2IC H362 H362 H H 0 -10.518 4.827 23.692 +2IC H41 H41 H H 0 -12.274 9.364 25.030 +2IC H44 H44 H H 0 -14.077 5.857 23.963 +2IC H521 H521 H H 0 -13.099 3.298 28.105 +2IC H522 H522 H H 0 -12.608 3.144 29.607 +2IC H523 H523 H H 0 -13.146 1.877 28.813 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2IC C2 C[6a](C[6a]C[6a]H)2(Cl){1|Cl<1>,1|C<3>,1|N<3>} +2IC C3 C[6a](C[6a]C[6a]Cl)2(H){1|C<3>,2|H<1>} +2IC C8 C[6a](C[6a]C[6a]H)2(N[5]C[5]2){2|Cl<1>,1|C<3>,1|C<4>,1|N<3>,2|O<1>} +2IC C9 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]Cl)(H){2|H<1>,3|C<3>} +2IC C12 C[5](N[5]C[6a]C[5])(N[5]C[5,5]C)(O){1|O<1>,2|C<3>,2|C<4>} +2IC C14 C[5,5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,1|O<1>,2|H<1>,3|C<3>} +2IC C15 C[5](C[5,5]C[5]2N[5])(N[5]C[5]C)(H)2{1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>} +2IC N18 N[5](C[5]C[5,5]HH)(C[5]C[5]HH)(CC[5a]HH){1|H<1>,1|N<3>,2|C<3>} +2IC C19 C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]C)(H)2{1|N<3>,2|H<1>,3|C<3>} +2IC C22 C[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(C[5]N[5]HH)(H){1|N<3>,1|O<1>,2|C<4>,3|C<3>,4|H<1>} +2IC C24 C[6a](C[5]C[5,5]C[5]H)(C[6a]C[6a]H)2{1|C<4>,2|C<3>,2|N<3>,4|H<1>} +2IC C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +2IC C30 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +2IC C32 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,2|C<4>,2|H<1>} +2IC C34 C(C[6a]C[6a]2)(N) +2IC CL1 Cl(C[6a]C[6a]2) +2IC C5 C[6a](C[6a]C[6a]H)2(Cl){1|Cl<1>,1|C<3>,1|N<3>} +2IC C6 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]Cl)(H){2|H<1>,3|C<3>} +2IC N11 N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]N[5]O){2|C<3>,2|H<1>,3|C<4>} +2IC N13 N[5](C[5,5]C[5]3)(C[5]N[5]O)(CH3){1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>} +2IC C25 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,2|C<4>,2|H<1>} +2IC C29 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +2IC N35 N(CC[6a]) +2IC C36 C(C[5a]C[5a]S[5a])(N[5]C[5]2)(H)2 +2IC C39 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[5]HH){1|C<3>,1|H<1>} +2IC S40 S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>} +2IC C41 C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<4>,1|H<1>} +2IC C43 C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(COO){1|C<4>} +2IC C44 C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|H<1>} +2IC C46 C(C[5a]C[5a]2)(O)2 +2IC O47 O(CC[5a]O) +2IC O48 O(CC[5a]O) +2IC C50 C[5](C[5,5]C[5]2N[5])(N[5]C[6a]C[5])(O){1|N<3>,1|O<1>,2|C<4>,3|C<3>,3|H<1>} +2IC O51 O(C[5]C[5,5]N[5]) +2IC C52 C(N[5]C[5,5]C[5])(H)3 +2IC O56 O(C[5]N[5]2) +2IC CL57 Cl(C[6a]C[6a]2) +2IC H3 H(C[6a]C[6a]2) +2IC H9 H(C[6a]C[6a]2) +2IC H151 H(C[5]C[5,5]N[5]H) +2IC H152 H(C[5]C[5,5]N[5]H) +2IC H191 H(C[5]C[5]N[5]H) +2IC H192 H(C[5]C[5]N[5]H) +2IC H22 H(C[5]C[5,5]C[6a]C[5]) +2IC H27 H(C[6a]C[6a]2) +2IC H30 H(C[6a]C[6a]2) +2IC H32 H(C[6a]C[6a]2) +2IC H6 H(C[6a]C[6a]2) +2IC H25 H(C[6a]C[6a]2) +2IC H361 H(CC[5a]N[5]H) +2IC H362 H(CC[5a]N[5]H) +2IC H41 H(C[5a]C[5a]S[5a]) +2IC H44 H(C[5a]C[5a]2) +2IC H521 H(CN[5]HH) +2IC H522 H(CN[5]HH) +2IC H523 H(CN[5]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2IC C2 CL1 SINGLE n 1.736 0.0100 1.736 0.0100 -2IC C2 C9 DOUBLE y 1.385 0.0100 1.385 0.0100 -2IC C2 C3 SINGLE y 1.383 0.0100 1.383 0.0100 -2IC C3 C5 DOUBLE y 1.383 0.0100 1.383 0.0100 -2IC C8 C9 SINGLE y 1.379 0.0104 1.379 0.0104 -2IC C8 N11 SINGLE n 1.444 0.0133 1.444 0.0133 -2IC C8 C6 DOUBLE y 1.379 0.0104 1.379 0.0104 -2IC C12 N11 SINGLE n 1.390 0.0100 1.390 0.0100 -2IC C12 N13 SINGLE n 1.361 0.0200 1.361 0.0200 -2IC C12 O56 DOUBLE n 1.209 0.0100 1.209 0.0100 -2IC C14 C22 SINGLE n 1.553 0.0144 1.553 0.0144 -2IC C14 C15 SINGLE n 1.544 0.0100 1.544 0.0100 -2IC C14 C50 SINGLE n 1.527 0.0139 1.527 0.0139 -2IC C14 N13 SINGLE n 1.456 0.0102 1.456 0.0102 -2IC C15 N18 SINGLE n 1.471 0.0136 1.471 0.0136 -2IC N18 C36 SINGLE n 1.465 0.0122 1.465 0.0122 -2IC N18 C19 SINGLE n 1.465 0.0118 1.465 0.0118 -2IC C19 C22 SINGLE n 1.532 0.0100 1.532 0.0100 -2IC C22 C24 SINGLE n 1.510 0.0100 1.510 0.0100 -2IC C24 C32 SINGLE y 1.389 0.0100 1.389 0.0100 -2IC C24 C25 DOUBLE y 1.389 0.0100 1.389 0.0100 -2IC C27 C29 DOUBLE y 1.386 0.0100 1.386 0.0100 -2IC C27 C25 SINGLE y 1.377 0.0100 1.377 0.0100 -2IC C30 C32 DOUBLE y 1.377 0.0100 1.377 0.0100 -2IC C30 C29 SINGLE y 1.386 0.0100 1.386 0.0100 -2IC C34 N35 TRIPLE n 1.149 0.0200 1.149 0.0200 -2IC C34 C29 SINGLE n 1.441 0.0112 1.441 0.0112 -2IC C5 C6 SINGLE y 1.385 0.0100 1.385 0.0100 -2IC C5 CL57 SINGLE n 1.736 0.0100 1.736 0.0100 -2IC N11 C50 SINGLE n 1.394 0.0146 1.394 0.0146 -2IC N13 C52 SINGLE n 1.450 0.0100 1.450 0.0100 -2IC C36 C39 SINGLE n 1.490 0.0100 1.490 0.0100 -2IC C39 C44 DOUBLE y 1.344 0.0100 1.344 0.0100 -2IC C39 S40 SINGLE y 1.695 0.0200 1.695 0.0200 -2IC S40 C41 SINGLE y 1.695 0.0200 1.695 0.0200 -2IC C41 C43 DOUBLE y 1.362 0.0200 1.362 0.0200 -2IC C43 C46 SINGLE n 1.446 0.0160 1.446 0.0160 -2IC C43 C44 SINGLE y 1.431 0.0161 1.431 0.0161 -2IC C46 O47 DOUBLE n 1.214 0.0200 1.214 0.0200 -2IC C46 O48 SINGLE n 1.214 0.0200 1.214 0.0200 -2IC C50 O51 DOUBLE n 1.206 0.0100 1.206 0.0100 -2IC C3 H3 SINGLE n 1.082 0.0130 0.942 0.0170 -2IC C9 H9 SINGLE n 1.082 0.0130 0.937 0.0100 -2IC C15 H151 SINGLE n 1.089 0.0100 0.973 0.0100 -2IC C15 H152 SINGLE n 1.089 0.0100 0.973 0.0100 -2IC C19 H191 SINGLE n 1.089 0.0100 0.976 0.0106 -2IC C19 H192 SINGLE n 1.089 0.0100 0.976 0.0106 -2IC C22 H22 SINGLE n 1.089 0.0100 0.986 0.0100 -2IC C27 H27 SINGLE n 1.082 0.0130 0.941 0.0168 -2IC C30 H30 SINGLE n 1.082 0.0130 0.941 0.0168 -2IC C32 H32 SINGLE n 1.082 0.0130 0.943 0.0164 -2IC C6 H6 SINGLE n 1.082 0.0130 0.937 0.0100 -2IC C25 H25 SINGLE n 1.082 0.0130 0.943 0.0164 -2IC C36 H361 SINGLE n 1.089 0.0100 0.979 0.0148 -2IC C36 H362 SINGLE n 1.089 0.0100 0.979 0.0148 -2IC C41 H41 SINGLE n 1.082 0.0130 0.942 0.0200 -2IC C44 H44 SINGLE n 1.082 0.0130 0.942 0.0169 -2IC C52 H521 SINGLE n 1.089 0.0100 0.972 0.0143 -2IC C52 H522 SINGLE n 1.089 0.0100 0.972 0.0143 -2IC C52 H523 SINGLE n 1.089 0.0100 0.972 0.0143 +2IC C2 CL1 SINGLE n 1.736 0.0100 1.736 0.0100 +2IC C2 C9 DOUBLE y 1.385 0.0100 1.385 0.0100 +2IC C2 C3 SINGLE y 1.383 0.0111 1.383 0.0111 +2IC C3 C5 DOUBLE y 1.383 0.0111 1.383 0.0111 +2IC C8 C9 SINGLE y 1.383 0.0116 1.383 0.0116 +2IC C8 N11 SINGLE n 1.420 0.0200 1.420 0.0200 +2IC C8 C6 DOUBLE y 1.383 0.0116 1.383 0.0116 +2IC C12 N11 SINGLE n 1.412 0.0200 1.412 0.0200 +2IC C12 N13 SINGLE n 1.359 0.0200 1.359 0.0200 +2IC C12 O56 DOUBLE n 1.213 0.0200 1.213 0.0200 +2IC C14 C22 SINGLE n 1.561 0.0103 1.561 0.0103 +2IC C14 C15 SINGLE n 1.545 0.0100 1.545 0.0100 +2IC C14 C50 SINGLE n 1.528 0.0117 1.528 0.0117 +2IC C14 N13 SINGLE n 1.460 0.0126 1.460 0.0126 +2IC C15 N18 SINGLE n 1.468 0.0121 1.468 0.0121 +2IC N18 C36 SINGLE n 1.464 0.0124 1.464 0.0124 +2IC N18 C19 SINGLE n 1.465 0.0100 1.465 0.0100 +2IC C19 C22 SINGLE n 1.529 0.0100 1.529 0.0100 +2IC C22 C24 SINGLE n 1.510 0.0100 1.510 0.0100 +2IC C24 C32 SINGLE y 1.390 0.0100 1.390 0.0100 +2IC C24 C25 DOUBLE y 1.390 0.0100 1.390 0.0100 +2IC C27 C29 DOUBLE y 1.386 0.0113 1.386 0.0113 +2IC C27 C25 SINGLE y 1.379 0.0100 1.379 0.0100 +2IC C30 C32 DOUBLE y 1.379 0.0100 1.379 0.0100 +2IC C30 C29 SINGLE y 1.386 0.0113 1.386 0.0113 +2IC C34 N35 TRIPLE n 1.143 0.0104 1.143 0.0104 +2IC C34 C29 SINGLE n 1.440 0.0107 1.440 0.0107 +2IC C5 C6 SINGLE y 1.385 0.0100 1.385 0.0100 +2IC C5 CL57 SINGLE n 1.736 0.0100 1.736 0.0100 +2IC N11 C50 SINGLE n 1.368 0.0200 1.368 0.0200 +2IC N13 C52 SINGLE n 1.450 0.0147 1.450 0.0147 +2IC C36 C39 SINGLE n 1.496 0.0166 1.496 0.0166 +2IC C39 C44 DOUBLE y 1.356 0.0100 1.356 0.0100 +2IC C39 S40 SINGLE y 1.724 0.0100 1.724 0.0100 +2IC S40 C41 SINGLE y 1.710 0.0200 1.710 0.0200 +2IC C41 C43 DOUBLE y 1.369 0.0164 1.369 0.0164 +2IC C43 C46 SINGLE n 1.494 0.0200 1.494 0.0200 +2IC C43 C44 SINGLE y 1.411 0.0200 1.411 0.0200 +2IC C46 O47 DOUBLE n 1.252 0.0174 1.252 0.0174 +2IC C46 O48 SINGLE n 1.252 0.0174 1.252 0.0174 +2IC C50 O51 DOUBLE n 1.195 0.0129 1.195 0.0129 +2IC C3 H3 SINGLE n 1.085 0.0150 0.942 0.0179 +2IC C9 H9 SINGLE n 1.085 0.0150 0.944 0.0182 +2IC C15 H151 SINGLE n 1.092 0.0100 0.974 0.0100 +2IC C15 H152 SINGLE n 1.092 0.0100 0.974 0.0100 +2IC C19 H191 SINGLE n 1.092 0.0100 0.975 0.0163 +2IC C19 H192 SINGLE n 1.092 0.0100 0.975 0.0163 +2IC C22 H22 SINGLE n 1.092 0.0100 0.984 0.0100 +2IC C27 H27 SINGLE n 1.085 0.0150 0.943 0.0163 +2IC C30 H30 SINGLE n 1.085 0.0150 0.943 0.0163 +2IC C32 H32 SINGLE n 1.085 0.0150 0.944 0.0100 +2IC C6 H6 SINGLE n 1.085 0.0150 0.944 0.0182 +2IC C25 H25 SINGLE n 1.085 0.0150 0.944 0.0100 +2IC C36 H361 SINGLE n 1.092 0.0100 0.979 0.0184 +2IC C36 H362 SINGLE n 1.092 0.0100 0.979 0.0184 +2IC C41 H41 SINGLE n 1.085 0.0150 0.943 0.0153 +2IC C44 H44 SINGLE n 1.085 0.0150 0.952 0.0100 +2IC C52 H521 SINGLE n 1.092 0.0100 0.974 0.0103 +2IC C52 H522 SINGLE n 1.092 0.0100 0.974 0.0103 +2IC C52 H523 SINGLE n 1.092 0.0100 0.974 0.0103 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -154,110 +216,111 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2IC CL1 C2 C9 118.981 1.50 -2IC CL1 C2 C3 119.343 1.50 -2IC C9 C2 C3 121.675 1.50 -2IC C2 C3 C5 118.055 1.50 -2IC C2 C3 H3 120.973 1.50 -2IC C5 C3 H3 120.973 1.50 -2IC C9 C8 N11 119.429 1.50 -2IC C9 C8 C6 121.142 1.50 -2IC N11 C8 C6 119.429 1.50 -2IC C2 C9 C8 118.726 1.50 -2IC C2 C9 H9 120.632 1.50 -2IC C8 C9 H9 120.642 1.50 -2IC N11 C12 N13 108.393 2.20 -2IC N11 C12 O56 125.478 1.50 -2IC N13 C12 O56 126.129 1.50 -2IC C22 C14 C15 103.265 2.21 -2IC C22 C14 C50 112.776 3.00 -2IC C22 C14 N13 113.949 2.21 -2IC C15 C14 C50 112.264 2.18 -2IC C15 C14 N13 113.949 2.21 -2IC C50 C14 N13 101.877 1.50 -2IC C14 C15 N18 103.016 1.95 -2IC C14 C15 H151 111.040 1.50 -2IC C14 C15 H152 111.040 1.50 -2IC N18 C15 H151 111.219 1.78 -2IC N18 C15 H152 111.219 1.78 -2IC H151 C15 H152 108.987 1.50 -2IC C15 N18 C36 113.639 2.17 -2IC C15 N18 C19 108.169 3.00 -2IC C36 N18 C19 113.639 2.17 -2IC N18 C19 C22 103.819 1.70 -2IC N18 C19 H191 110.819 1.50 -2IC N18 C19 H192 110.819 1.50 -2IC C22 C19 H191 110.908 1.50 -2IC C22 C19 H192 110.908 1.50 -2IC H191 C19 H192 109.055 1.50 -2IC C14 C22 C19 104.010 1.50 -2IC C14 C22 C24 115.278 1.76 -2IC C14 C22 H22 106.727 1.50 -2IC C19 C22 C24 115.931 1.51 -2IC C19 C22 H22 106.539 1.50 -2IC C24 C22 H22 106.802 1.50 -2IC C22 C24 C32 120.941 2.00 -2IC C22 C24 C25 120.941 2.00 -2IC C32 C24 C25 118.119 1.50 -2IC C29 C27 C25 119.681 1.50 -2IC C29 C27 H27 120.479 1.50 -2IC C25 C27 H27 119.840 1.50 -2IC C32 C30 C29 119.681 1.50 -2IC C32 C30 H30 119.840 1.50 -2IC C29 C30 H30 120.479 1.50 -2IC C24 C32 C30 121.186 1.50 -2IC C24 C32 H32 119.317 1.50 -2IC C30 C32 H32 119.496 1.50 -2IC N35 C34 C29 177.968 1.50 -2IC C3 C5 C6 121.675 1.50 -2IC C3 C5 CL57 119.343 1.50 -2IC C6 C5 CL57 118.981 1.50 -2IC C8 C6 C5 118.726 1.50 -2IC C8 C6 H6 120.642 1.50 -2IC C5 C6 H6 120.632 1.50 -2IC C8 N11 C12 122.846 2.80 -2IC C8 N11 C50 123.569 1.50 -2IC C12 N11 C50 109.935 2.71 -2IC C12 N13 C14 112.557 1.50 -2IC C12 N13 C52 123.472 1.50 -2IC C14 N13 C52 123.971 1.50 -2IC C24 C25 C27 121.186 1.50 -2IC C24 C25 H25 119.317 1.50 -2IC C27 C25 H25 119.496 1.50 -2IC C27 C29 C30 120.147 1.50 -2IC C27 C29 C34 119.927 1.50 -2IC C30 C29 C34 119.927 1.50 -2IC N18 C36 C39 109.471 3.00 -2IC N18 C36 H361 109.029 1.50 -2IC N18 C36 H362 109.029 1.50 -2IC C39 C36 H361 108.978 1.50 -2IC C39 C36 H362 108.978 1.50 -2IC H361 C36 H362 107.768 1.50 -2IC C36 C39 C44 131.783 2.45 -2IC C36 C39 S40 119.794 3.00 -2IC C44 C39 S40 108.422 3.00 -2IC C39 S40 C41 108.422 3.00 -2IC S40 C41 C43 108.422 3.00 -2IC S40 C41 H41 122.593 3.00 -2IC C43 C41 H41 128.984 3.00 -2IC C41 C43 C46 127.481 1.96 -2IC C41 C43 C44 106.911 1.50 -2IC C46 C43 C44 125.608 3.00 -2IC C39 C44 C43 107.822 1.50 -2IC C39 C44 H44 126.352 1.50 -2IC C43 C44 H44 125.827 1.50 -2IC C43 C46 O47 119.362 3.00 -2IC C43 C46 O48 119.362 3.00 -2IC O47 C46 O48 121.276 1.50 -2IC C14 C50 N11 108.070 1.50 -2IC C14 C50 O51 126.954 1.50 -2IC N11 C50 O51 124.976 1.50 -2IC N13 C52 H521 109.474 1.50 -2IC N13 C52 H522 109.474 1.50 -2IC N13 C52 H523 109.474 1.50 -2IC H521 C52 H522 109.446 1.50 -2IC H521 C52 H523 109.446 1.50 -2IC H522 C52 H523 109.446 1.50 +2IC CL1 C2 C9 118.661 1.50 +2IC CL1 C2 C3 118.911 1.50 +2IC C9 C2 C3 122.427 1.50 +2IC C2 C3 C5 117.604 1.50 +2IC C2 C3 H3 121.198 1.50 +2IC C5 C3 H3 121.198 1.50 +2IC C9 C8 N11 119.622 1.50 +2IC C9 C8 C6 120.755 1.79 +2IC N11 C8 C6 119.622 1.50 +2IC C2 C9 C8 118.393 1.50 +2IC C2 C9 H9 120.771 1.50 +2IC C8 C9 H9 120.836 1.50 +2IC N11 C12 N13 108.235 3.00 +2IC N11 C12 O56 125.585 1.50 +2IC N13 C12 O56 126.180 1.50 +2IC C22 C14 C15 103.248 3.00 +2IC C22 C14 C50 109.271 3.00 +2IC C22 C14 N13 114.000 3.00 +2IC C15 C14 C50 111.516 3.00 +2IC C15 C14 N13 114.000 3.00 +2IC C50 C14 N13 101.466 2.92 +2IC C14 C15 N18 103.083 3.00 +2IC C14 C15 H151 110.863 1.50 +2IC C14 C15 H152 110.863 1.50 +2IC N18 C15 H151 111.008 1.50 +2IC N18 C15 H152 111.008 1.50 +2IC H151 C15 H152 109.122 1.74 +2IC C15 N18 C36 113.573 3.00 +2IC C15 N18 C19 107.965 3.00 +2IC C36 N18 C19 113.020 1.50 +2IC N18 C19 C22 103.724 2.70 +2IC N18 C19 H191 110.849 1.50 +2IC N18 C19 H192 110.849 1.50 +2IC C22 C19 H191 111.019 1.50 +2IC C22 C19 H192 111.019 1.50 +2IC H191 C19 H192 109.026 1.64 +2IC C14 C22 C19 103.594 1.50 +2IC C14 C22 C24 115.965 2.86 +2IC C14 C22 H22 107.141 2.08 +2IC C19 C22 C24 115.802 2.86 +2IC C19 C22 H22 106.774 1.50 +2IC C24 C22 H22 108.468 3.00 +2IC C22 C24 C32 120.950 3.00 +2IC C22 C24 C25 120.950 3.00 +2IC C32 C24 C25 118.100 1.50 +2IC C29 C27 C25 119.792 1.50 +2IC C29 C27 H27 120.431 1.50 +2IC C25 C27 H27 119.777 1.50 +2IC C32 C30 C29 119.792 1.50 +2IC C32 C30 H30 119.777 1.50 +2IC C29 C30 H30 120.431 1.50 +2IC C24 C32 C30 121.116 1.50 +2IC C24 C32 H32 119.372 1.50 +2IC C30 C32 H32 119.512 1.50 +2IC N35 C34 C29 180.000 3.00 +2IC C3 C5 C6 122.427 1.50 +2IC C3 C5 CL57 118.911 1.50 +2IC C6 C5 CL57 118.661 1.50 +2IC C8 C6 C5 118.393 1.50 +2IC C8 C6 H6 120.836 1.50 +2IC C5 C6 H6 120.771 1.50 +2IC C8 N11 C12 124.013 3.00 +2IC C8 N11 C50 124.822 2.97 +2IC C12 N11 C50 111.165 2.14 +2IC C12 N13 C14 113.104 1.50 +2IC C12 N13 C52 122.837 1.50 +2IC C14 N13 C52 124.059 2.56 +2IC C24 C25 C27 121.116 1.50 +2IC C24 C25 H25 119.372 1.50 +2IC C27 C25 H25 119.512 1.50 +2IC C27 C29 C30 120.084 1.50 +2IC C27 C29 C34 119.958 1.50 +2IC C30 C29 C34 119.958 1.50 +2IC N18 C36 C39 110.281 3.00 +2IC N18 C36 H361 109.510 1.50 +2IC N18 C36 H362 109.510 1.50 +2IC C39 C36 H361 109.207 1.50 +2IC C39 C36 H362 109.207 1.50 +2IC H361 C36 H362 107.918 1.50 +2IC C36 C39 C44 129.266 3.00 +2IC C36 C39 S40 120.962 1.50 +2IC C44 C39 S40 109.772 1.50 +2IC C39 S40 C41 96.121 1.50 +2IC S40 C41 C43 111.216 1.50 +2IC S40 C41 H41 123.766 1.50 +2IC C43 C41 H41 125.018 1.96 +2IC C41 C43 C46 123.060 3.00 +2IC C41 C43 C44 110.304 1.50 +2IC C46 C43 C44 126.636 3.00 +2IC C39 C44 C43 112.587 1.50 +2IC C39 C44 H44 122.932 1.50 +2IC C43 C44 H44 124.481 3.00 +2IC C43 C46 O47 117.944 1.50 +2IC C43 C46 O48 117.942 1.50 +2IC O47 C46 O48 124.111 2.64 +2IC C14 C50 N11 107.475 2.84 +2IC C14 C50 O51 126.015 1.86 +2IC N11 C50 O51 126.510 1.50 +2IC N13 C52 H521 109.337 2.14 +2IC N13 C52 H522 109.337 2.14 +2IC N13 C52 H523 109.337 2.14 +2IC H521 C52 H522 109.459 1.50 +2IC H521 C52 H523 109.459 1.50 +2IC H522 C52 H523 109.459 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -268,40 +331,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2IC const_57 CL1 C2 C3 C5 180.000 10.0 2 -2IC const_23 CL1 C2 C9 C8 180.000 10.0 2 -2IC const_sp2_sp2_3 C22 C24 C32 C30 180.000 5.0 2 -2IC const_61 C22 C24 C25 C27 180.000 10.0 2 -2IC const_17 C24 C25 C27 C29 0.000 10.0 2 -2IC const_14 C25 C27 C29 C34 180.000 10.0 2 -2IC const_sp2_sp2_5 C29 C30 C32 C24 0.000 5.0 2 -2IC const_11 C34 C29 C30 C32 180.000 10.0 2 -2IC other_tor_1 N35 C34 C29 C27 90.000 10.0 1 -2IC const_35 CL57 C5 C6 C8 180.000 10.0 2 -2IC sp2_sp2_8 O51 C50 N11 C8 0.000 5.0 2 -2IC sp2_sp3_19 C12 N13 C52 H521 150.000 10.0 6 -2IC const_38 C2 C3 C5 CL57 180.000 10.0 2 -2IC sp2_sp3_26 C44 C39 C36 N18 -90.000 10.0 6 -2IC const_64 C36 C39 S40 C41 180.000 10.0 2 -2IC const_43 C36 C39 C44 C43 180.000 10.0 2 -2IC const_53 C43 C41 S40 C39 0.000 10.0 2 -2IC const_50 S40 C41 C43 C46 180.000 10.0 2 -2IC const_47 C46 C43 C44 C39 180.000 10.0 2 -2IC sp2_sp2_17 C41 C43 C46 O47 180.000 5.0 2 -2IC const_29 C5 C6 C8 C9 0.000 10.0 2 -2IC sp2_sp2_9 C9 C8 N11 C12 180.000 5.0 2 -2IC const_27 N11 C8 C9 C2 180.000 10.0 2 -2IC sp2_sp2_4 O56 C12 N11 C8 0.000 5.0 2 -2IC sp2_sp2_16 O56 C12 N13 C52 0.000 5.0 2 -2IC sp2_sp3_11 C52 N13 C14 C22 -60.000 10.0 6 -2IC sp2_sp3_5 O51 C50 C14 C22 -60.000 10.0 6 -2IC sp3_sp3_31 C22 C14 C15 N18 180.000 10.0 3 -2IC sp3_sp3_1 C15 C14 C22 C19 60.000 10.0 3 -2IC sp3_sp3_26 C14 C15 N18 C36 60.000 10.0 3 -2IC sp3_sp3_40 C39 C36 N18 C15 180.000 10.0 3 -2IC sp3_sp3_20 C22 C19 N18 C36 180.000 10.0 3 -2IC sp3_sp3_10 N18 C19 C22 C14 -60.000 10.0 3 -2IC sp2_sp3_13 C32 C24 C22 C14 150.000 10.0 6 +2IC const_0 CL1 C2 C3 C5 180.000 0.0 1 +2IC const_1 CL1 C2 C9 C8 180.000 0.0 1 +2IC const_2 C22 C24 C32 C30 180.000 0.0 1 +2IC const_3 C22 C24 C25 C27 180.000 0.0 1 +2IC const_4 C24 C25 C27 C29 0.000 0.0 1 +2IC const_5 C25 C27 C29 C34 180.000 0.0 1 +2IC const_6 C29 C30 C32 C24 0.000 0.0 1 +2IC const_7 C34 C29 C30 C32 180.000 0.0 1 +2IC const_8 CL57 C5 C6 C8 180.000 0.0 1 +2IC sp2_sp2_1 O51 C50 N11 C8 0.000 5.0 1 +2IC sp2_sp3_1 C12 N13 C52 H521 150.000 20.0 6 +2IC const_9 C2 C3 C5 CL57 180.000 0.0 1 +2IC sp2_sp3_2 C44 C39 C36 N18 -90.000 20.0 6 +2IC const_10 C36 C39 S40 C41 180.000 0.0 1 +2IC const_11 C36 C39 C44 C43 180.000 0.0 1 +2IC const_12 C43 C41 S40 C39 0.000 0.0 1 +2IC const_13 S40 C41 C43 C46 180.000 0.0 1 +2IC const_14 C46 C43 C44 C39 180.000 0.0 1 +2IC sp2_sp2_2 C41 C43 C46 O47 180.000 5.0 2 +2IC const_15 C5 C6 C8 C9 0.000 0.0 1 +2IC sp2_sp2_3 C9 C8 N11 C12 180.000 5.0 2 +2IC const_16 N11 C8 C9 C2 180.000 0.0 1 +2IC sp2_sp2_4 O56 C12 N11 C8 0.000 5.0 1 +2IC sp2_sp2_5 O56 C12 N13 C52 0.000 5.0 1 +2IC sp2_sp3_3 C52 N13 C14 C22 -60.000 20.0 6 +2IC sp2_sp3_4 O51 C50 C14 C22 -60.000 20.0 6 +2IC sp3_sp3_1 C22 C14 C15 N18 180.000 10.0 3 +2IC sp3_sp3_2 C15 C14 C22 C19 60.000 10.0 3 +2IC sp3_sp3_3 C14 C15 N18 C36 60.000 10.0 3 +2IC sp3_sp3_4 C39 C36 N18 C15 -60.000 10.0 3 +2IC sp3_sp3_5 C22 C19 N18 C36 180.000 10.0 3 +2IC sp3_sp3_6 N18 C19 C22 C14 -60.000 10.0 3 +2IC sp2_sp3_5 C32 C24 C22 C14 150.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -310,82 +373,122 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -2IC chir_1 C14 N13 C50 C15 positive -2IC chir_2 N18 C36 C15 C19 positive -2IC chir_3 C22 C14 C19 C24 negative +2IC chir_1 C14 N13 C50 C15 positive +2IC chir_2 C22 C14 C19 C24 negative +2IC chir_3 N18 C36 C15 C19 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2IC plan-1 C2 0.020 -2IC plan-1 C3 0.020 -2IC plan-1 C5 0.020 -2IC plan-1 C6 0.020 -2IC plan-1 C8 0.020 -2IC plan-1 C9 0.020 -2IC plan-1 CL1 0.020 -2IC plan-1 CL57 0.020 -2IC plan-1 H3 0.020 -2IC plan-1 H6 0.020 -2IC plan-1 H9 0.020 -2IC plan-1 N11 0.020 -2IC plan-2 C22 0.020 -2IC plan-2 C24 0.020 -2IC plan-2 C25 0.020 -2IC plan-2 C27 0.020 -2IC plan-2 C29 0.020 -2IC plan-2 C30 0.020 -2IC plan-2 C32 0.020 -2IC plan-2 C34 0.020 -2IC plan-2 H25 0.020 -2IC plan-2 H27 0.020 -2IC plan-2 H30 0.020 -2IC plan-2 H32 0.020 -2IC plan-3 C36 0.020 -2IC plan-3 C39 0.020 -2IC plan-3 C41 0.020 -2IC plan-3 C43 0.020 -2IC plan-3 C44 0.020 -2IC plan-3 C46 0.020 -2IC plan-3 H41 0.020 -2IC plan-3 H44 0.020 -2IC plan-3 S40 0.020 -2IC plan-4 C12 0.020 -2IC plan-4 N11 0.020 -2IC plan-4 N13 0.020 -2IC plan-4 O56 0.020 -2IC plan-5 C12 0.020 -2IC plan-5 C14 0.020 -2IC plan-5 C52 0.020 -2IC plan-5 N13 0.020 -2IC plan-6 C43 0.020 -2IC plan-6 C46 0.020 -2IC plan-6 O47 0.020 -2IC plan-6 O48 0.020 -2IC plan-7 C14 0.020 -2IC plan-7 C50 0.020 -2IC plan-7 N11 0.020 -2IC plan-7 O51 0.020 +2IC plan-1 C2 0.020 +2IC plan-1 C3 0.020 +2IC plan-1 C5 0.020 +2IC plan-1 C6 0.020 +2IC plan-1 C8 0.020 +2IC plan-1 C9 0.020 +2IC plan-1 CL1 0.020 +2IC plan-1 CL57 0.020 +2IC plan-1 H3 0.020 +2IC plan-1 H6 0.020 +2IC plan-1 H9 0.020 +2IC plan-1 N11 0.020 +2IC plan-2 C22 0.020 +2IC plan-2 C24 0.020 +2IC plan-2 C25 0.020 +2IC plan-2 C27 0.020 +2IC plan-2 C29 0.020 +2IC plan-2 C30 0.020 +2IC plan-2 C32 0.020 +2IC plan-2 C34 0.020 +2IC plan-2 H25 0.020 +2IC plan-2 H27 0.020 +2IC plan-2 H30 0.020 +2IC plan-2 H32 0.020 +2IC plan-3 C36 0.020 +2IC plan-3 C39 0.020 +2IC plan-3 C41 0.020 +2IC plan-3 C43 0.020 +2IC plan-3 C44 0.020 +2IC plan-3 C46 0.020 +2IC plan-3 H41 0.020 +2IC plan-3 H44 0.020 +2IC plan-3 S40 0.020 +2IC plan-4 C12 0.020 +2IC plan-4 N11 0.020 +2IC plan-4 N13 0.020 +2IC plan-4 O56 0.020 +2IC plan-5 C12 0.020 +2IC plan-5 C50 0.020 +2IC plan-5 C8 0.020 +2IC plan-5 N11 0.020 +2IC plan-6 C12 0.020 +2IC plan-6 C14 0.020 +2IC plan-6 C52 0.020 +2IC plan-6 N13 0.020 +2IC plan-7 C43 0.020 +2IC plan-7 C46 0.020 +2IC plan-7 O47 0.020 +2IC plan-7 O48 0.020 +2IC plan-8 C14 0.020 +2IC plan-8 C50 0.020 +2IC plan-8 N11 0.020 +2IC plan-8 O51 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2IC ring-1 C2 YES +2IC ring-1 C3 YES +2IC ring-1 C8 YES +2IC ring-1 C9 YES +2IC ring-1 C5 YES +2IC ring-1 C6 YES +2IC ring-2 C24 YES +2IC ring-2 C27 YES +2IC ring-2 C30 YES +2IC ring-2 C32 YES +2IC ring-2 C25 YES +2IC ring-2 C29 YES +2IC ring-3 C12 NO +2IC ring-3 C14 NO +2IC ring-3 N11 NO +2IC ring-3 N13 NO +2IC ring-3 C50 NO +2IC ring-4 C39 YES +2IC ring-4 S40 YES +2IC ring-4 C41 YES +2IC ring-4 C43 YES +2IC ring-4 C44 YES +2IC ring-5 C14 NO +2IC ring-5 C15 NO +2IC ring-5 N18 NO +2IC ring-5 C19 NO +2IC ring-5 C22 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2IC SMILES ACDLabs 10.04 O=C(O)c1cc(sc1)CN5CC3(C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)N3C)C(c4ccc(C#N)cc4)C5 -2IC SMILES_CANONICAL CACTVS 3.341 CN1C(=O)N(C(=O)[C@]12CN(C[C@H]2c3ccc(cc3)C#N)Cc4scc(c4)C(O)=O)c5cc(Cl)cc(Cl)c5 -2IC SMILES CACTVS 3.341 CN1C(=O)N(C(=O)[C]12CN(C[CH]2c3ccc(cc3)C#N)Cc4scc(c4)C(O)=O)c5cc(Cl)cc(Cl)c5 -2IC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN1C(=O)N(C(=O)[C@]12C[N@](C[C@H]2c3ccc(cc3)C#N)Cc4cc(cs4)C(=O)O)c5cc(cc(c5)Cl)Cl -2IC SMILES "OpenEye OEToolkits" 1.5.0 CN1C(=O)N(C(=O)C12CN(CC2c3ccc(cc3)C#N)Cc4cc(cs4)C(=O)O)c5cc(cc(c5)Cl)Cl -2IC InChI InChI 1.03 InChI=1S/C26H20Cl2N4O4S/c1-30-25(36)32(20-8-18(27)7-19(28)9-20)24(35)26(30)14-31(11-21-6-17(13-37-21)23(33)34)12-22(26)16-4-2-15(10-29)3-5-16/h2-9,13,22H,11-12,14H2,1H3,(H,33,34)/t22-,26+/m0/s1 -2IC InChIKey InChI 1.03 NXNKJLOEGWSJGI-BKMJKUGQSA-N +2IC SMILES ACDLabs 10.04 "O=C(O)c1cc(sc1)CN5CC3(C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)N3C)C(c4ccc(C#N)cc4)C5" +2IC SMILES_CANONICAL CACTVS 3.341 "CN1C(=O)N(C(=O)[C@]12CN(C[C@H]2c3ccc(cc3)C#N)Cc4scc(c4)C(O)=O)c5cc(Cl)cc(Cl)c5" +2IC SMILES CACTVS 3.341 "CN1C(=O)N(C(=O)[C]12CN(C[CH]2c3ccc(cc3)C#N)Cc4scc(c4)C(O)=O)c5cc(Cl)cc(Cl)c5" +2IC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1C(=O)N(C(=O)[C@]12C[N@](C[C@H]2c3ccc(cc3)C#N)Cc4cc(cs4)C(=O)O)c5cc(cc(c5)Cl)Cl" +2IC SMILES "OpenEye OEToolkits" 1.5.0 "CN1C(=O)N(C(=O)C12CN(CC2c3ccc(cc3)C#N)Cc4cc(cs4)C(=O)O)c5cc(cc(c5)Cl)Cl" +2IC InChI InChI 1.03 "InChI=1S/C26H20Cl2N4O4S/c1-30-25(36)32(20-8-18(27)7-19(28)9-20)24(35)26(30)14-31(11-21-6-17(13-37-21)23(33)34)12-22(26)16-4-2-15(10-29)3-5-16/h2-9,13,22H,11-12,14H2,1H3,(H,33,34)/t22-,26+/m0/s1" +2IC InChIKey InChI 1.03 NXNKJLOEGWSJGI-BKMJKUGQSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2IC acedrg 243 "dictionary generator" -2IC acedrg_database 11 "data source" -2IC rdkit 2017.03.2 "Chemoinformatics tool" -2IC refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2IC acedrg 326 "dictionary generator" +2IC acedrg_database 12 "data source" +2IC rdkit 2023.03.3 "Chemoinformatics tool" +2IC servalcat 0.4.120 'optimization tool' diff --git a/2/2KW.cif b/2/2KW.cif index e70cfa03b..b0cbb560b 100644 --- a/2/2KW.cif +++ b/2/2KW.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,111 +7,158 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2KW 2KW 3-chloro-5-({1-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl}oxy)benzonitrile NON-POLYMER 40 29 . -# +2KW 2KW "3-chloro-5-({1-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl}oxy)benzonitrile" NON-POLYMER 40 29 . + data_comp_2KW -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2KW C8 C CR6 0 11.017 11.840 15.551 -2KW C7 C CR6 0 10.139 11.544 16.601 -2KW C9 C CR16 0 10.446 12.173 14.270 -2KW C10 C CR16 0 9.111 12.191 14.103 -2KW C6 C CSP 0 10.305 11.551 22.648 -2KW C5 C CR16 0 10.396 13.597 21.280 -2KW C4 C CR6 0 10.396 12.206 21.368 -2KW C3 C CR16 0 10.485 11.444 20.200 -2KW C2 C CR6 0 10.570 12.065 18.961 -2KW C1 C CR16 0 10.574 13.447 18.880 -2KW C13 C CT 0 12.500 11.816 15.768 -2KW C12 C CR6 0 8.749 11.562 16.419 -2KW C24 C CH3 0 6.270 9.035 15.828 -2KW C18 C CR5 0 6.382 10.801 13.993 -2KW C17 C CH2 0 6.814 11.942 14.850 -2KW C21 C CR5 0 5.768 8.756 13.383 -2KW C C CR6 0 10.485 14.202 20.038 -2KW F F F 0 12.900 10.808 16.538 -2KW N N NSP 0 10.280 11.032 23.673 -2KW O O O2 0 10.658 11.221 17.855 -2KW CL CL CL 0 10.486 15.939 19.921 -2KW N11 N NR6 0 8.261 11.894 15.131 -2KW F14 F F 0 12.952 12.919 16.357 -2KW F15 F F 0 13.199 11.699 14.643 -2KW O16 O O 0 7.950 11.298 17.337 -2KW N19 N NRD5 0 6.172 10.872 12.716 -2KW N20 N NR5 0 5.792 9.600 12.343 -2KW N22 N NR5 0 6.147 9.525 14.457 -2KW O23 O O 0 5.472 7.550 13.388 -2KW H1 H H 0 11.007 12.379 13.549 -2KW H2 H H 0 8.751 12.408 13.259 -2KW H3 H H 0 10.337 14.123 22.055 -2KW H4 H H 0 10.485 10.505 20.252 -2KW H5 H H 0 10.634 13.876 18.038 -2KW H6 H H 0 7.207 8.964 16.062 -2KW H7 H H 0 5.851 8.165 15.906 -2KW H8 H H 0 5.834 9.656 16.431 -2KW H9 H H 0 6.304 11.929 15.684 -2KW H10 H H 0 6.607 12.781 14.388 -2KW H11 H H 0 5.593 9.378 11.527 +2KW C8 C8 C CR6 0 11.219 12.015 15.129 +2KW C7 C7 C CR6 0 10.407 11.897 16.237 +2KW C9 C9 C CR16 0 10.635 12.197 13.876 +2KW C10 C10 C CR16 0 9.298 12.174 13.724 +2KW C6 C6 C CSP 0 11.348 10.746 22.198 +2KW C5 C5 C CR16 0 10.026 12.663 21.415 +2KW C4 C4 C CR6 0 10.839 11.570 21.131 +2KW C3 C3 C CR16 0 11.158 11.274 19.808 +2KW C2 C2 C CR6 0 10.684 12.067 18.775 +2KW C1 C1 C CR16 0 9.859 13.146 19.061 +2KW C13 C13 C CT 0 12.705 12.057 15.343 +2KW C12 C12 C CR6 0 8.955 11.822 16.080 +2KW C24 C24 C CH3 0 5.176 9.982 16.386 +2KW C18 C18 C CR5 0 6.499 10.593 14.271 +2KW C17 C17 C CH2 0 6.995 11.974 14.562 +2KW C21 C21 C CR5 0 5.535 8.594 14.335 +2KW C C C CR6 0 9.555 13.432 20.373 +2KW F F F F 0 13.167 10.968 15.933 +2KW N N N NSP 0 11.749 10.091 23.045 +2KW O O O O 0 11.041 11.685 17.475 +2KW CL CL CL CL 0 8.537 14.802 20.716 +2KW N11 N11 N NH0 0 8.458 11.996 14.787 +2KW F14 F14 F F 0 13.082 13.061 16.115 +2KW F15 F15 F F 0 13.417 12.177 14.231 +2KW O16 O16 O O 0 8.167 11.657 17.015 +2KW N19 N19 N N20 0 6.788 10.030 13.138 +2KW N20 N20 N NH1 0 6.189 8.789 13.184 +2KW N22 N22 N NH0 0 5.732 9.759 15.050 +2KW O23 O23 O O 0 4.894 7.594 14.695 +2KW H1 H1 H H 0 11.183 12.322 13.124 +2KW H2 H2 H H 0 8.927 12.283 12.867 +2KW H3 H3 H H 0 9.800 12.879 22.301 +2KW H4 H4 H H 0 11.710 10.533 19.613 +2KW H5 H5 H H 0 9.528 13.690 18.369 +2KW H6 H6 H H 0 5.789 10.519 16.913 +2KW H7 H7 H H 0 5.042 9.130 16.833 +2KW H8 H8 H H 0 4.325 10.445 16.310 +2KW H9 H9 H H 0 6.527 12.346 15.352 +2KW H10 H10 H H 0 6.775 12.562 13.795 +2KW H11 H11 H H 0 6.236 8.209 12.538 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2KW C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CF3){1|H<1>,1|N<3>,1|O<1>} +2KW C7 C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(OC[6a]){1|C<3>,1|C<4>,1|H<1>} +2KW C9 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|C<4>,1|O<2>} +2KW C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|O<1>} +2KW C6 C(C[6a]C[6a]2)(N) +2KW C5 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,2|H<1>} +2KW C4 C[6a](C[6a]C[6a]H)2(CN){1|Cl<1>,1|C<3>,1|O<2>} +2KW C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +2KW C2 C[6a](C[6a]C[6a]H)2(OC[6a]){1|Cl<1>,1|C<2>,1|C<3>} +2KW C1 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +2KW C13 C(C[6a]C[6a]2)(F)3 +2KW C12 C[6a](C[6a]C[6a]O)(N[6a]C[6a]C)(O){1|C<3>,1|C<4>,1|H<1>} +2KW C24 C(N[5a]C[5a]2)(H)3 +2KW C18 C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CN[6a]HH){1|H<1>,1|O<1>} +2KW C17 C(C[5a]N[5a]2)(N[6a]C[6a]2)(H)2 +2KW C21 C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>} +2KW C C[6a](C[6a]C[6a]H)2(Cl){1|C<2>,1|C<3>,1|O<2>} +2KW F F(CC[6a]FF) +2KW N N(CC[6a]) +2KW O O(C[6a]C[6a]2)2 +2KW CL Cl(C[6a]C[6a]2) +2KW N11 N[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5a]HH){1|C<3>,1|H<1>,1|O<2>} +2KW F14 F(CC[6a]FF) +2KW F15 F(CC[6a]FF) +2KW O16 O(C[6a]C[6a]N[6a]) +2KW N19 N[5a](C[5a]N[5a]C)(N[5a]C[5a]H){1|C<4>,1|O<1>} +2KW N20 N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){2|C<4>} +2KW N22 N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CH3){1|H<1>} +2KW O23 O(C[5a]N[5a]2) +2KW H1 H(C[6a]C[6a]2) +2KW H2 H(C[6a]C[6a]N[6a]) +2KW H3 H(C[6a]C[6a]2) +2KW H4 H(C[6a]C[6a]2) +2KW H5 H(C[6a]C[6a]2) +2KW H6 H(CN[5a]HH) +2KW H7 H(CN[5a]HH) +2KW H8 H(CN[5a]HH) +2KW H9 H(CC[5a]N[6a]H) +2KW H10 H(CC[5a]N[6a]H) +2KW H11 H(N[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2KW N19 N20 SINGLE y 1.381 0.0100 1.381 0.0100 -2KW C21 N20 SINGLE y 1.340 0.0100 1.340 0.0100 -2KW C18 N19 DOUBLE y 1.296 0.0100 1.296 0.0100 -2KW C9 C10 DOUBLE y 1.345 0.0100 1.345 0.0100 -2KW C10 N11 SINGLE y 1.363 0.0111 1.363 0.0111 -2KW C8 C9 SINGLE y 1.432 0.0160 1.432 0.0160 -2KW C21 O23 DOUBLE n 1.241 0.0127 1.241 0.0127 -2KW C21 N22 SINGLE y 1.373 0.0100 1.373 0.0100 -2KW C13 F15 SINGLE n 1.329 0.0183 1.329 0.0183 -2KW C18 C17 SINGLE n 1.490 0.0100 1.490 0.0100 -2KW C18 N22 SINGLE y 1.376 0.0111 1.376 0.0111 -2KW C17 N11 SINGLE n 1.470 0.0102 1.470 0.0102 -2KW C24 N22 SINGLE n 1.459 0.0110 1.459 0.0110 -2KW C12 N11 SINGLE y 1.398 0.0141 1.398 0.0141 -2KW C8 C13 SINGLE n 1.495 0.0102 1.495 0.0102 -2KW C8 C7 DOUBLE y 1.390 0.0111 1.390 0.0111 -2KW C13 F SINGLE n 1.329 0.0183 1.329 0.0183 -2KW C13 F14 SINGLE n 1.329 0.0183 1.329 0.0183 -2KW C7 C12 SINGLE y 1.388 0.0138 1.388 0.0138 -2KW C12 O16 DOUBLE n 1.242 0.0125 1.242 0.0125 -2KW C7 O SINGLE n 1.388 0.0129 1.388 0.0129 -2KW C2 O SINGLE n 1.390 0.0110 1.390 0.0110 -2KW C2 C1 DOUBLE y 1.377 0.0108 1.377 0.0108 -2KW C3 C2 SINGLE y 1.385 0.0100 1.385 0.0100 -2KW C1 C SINGLE y 1.381 0.0107 1.381 0.0107 -2KW C4 C3 DOUBLE y 1.393 0.0100 1.393 0.0100 -2KW C CL SINGLE n 1.741 0.0100 1.741 0.0100 -2KW C5 C DOUBLE y 1.380 0.0117 1.380 0.0117 -2KW C5 C4 SINGLE y 1.391 0.0100 1.391 0.0100 -2KW C6 C4 SINGLE n 1.441 0.0104 1.441 0.0104 -2KW C6 N TRIPLE n 1.149 0.0200 1.149 0.0200 -2KW C9 H1 SINGLE n 1.082 0.0130 0.936 0.0100 -2KW C10 H2 SINGLE n 1.082 0.0130 0.943 0.0103 -2KW C5 H3 SINGLE n 1.082 0.0130 0.938 0.0130 -2KW C3 H4 SINGLE n 1.082 0.0130 0.940 0.0117 -2KW C1 H5 SINGLE n 1.082 0.0130 0.947 0.0100 -2KW C24 H6 SINGLE n 1.089 0.0100 0.969 0.0162 -2KW C24 H7 SINGLE n 1.089 0.0100 0.969 0.0162 -2KW C24 H8 SINGLE n 1.089 0.0100 0.969 0.0162 -2KW C17 H9 SINGLE n 1.089 0.0100 0.979 0.0148 -2KW C17 H10 SINGLE n 1.089 0.0100 0.979 0.0148 -2KW N20 H11 SINGLE n 1.016 0.0100 0.869 0.0200 +2KW N19 N20 SINGLE y 1.381 0.0100 1.381 0.0100 +2KW C21 N20 SINGLE y 1.341 0.0100 1.341 0.0100 +2KW C18 N19 DOUBLE y 1.297 0.0100 1.297 0.0100 +2KW C9 C10 DOUBLE y 1.346 0.0100 1.346 0.0100 +2KW C10 N11 SINGLE y 1.366 0.0100 1.366 0.0100 +2KW C8 C9 SINGLE y 1.391 0.0100 1.391 0.0100 +2KW C21 O23 DOUBLE n 1.241 0.0123 1.241 0.0123 +2KW C21 N22 SINGLE y 1.379 0.0100 1.379 0.0100 +2KW C13 F15 SINGLE n 1.323 0.0200 1.323 0.0200 +2KW C18 C17 SINGLE n 1.493 0.0100 1.493 0.0100 +2KW C18 N22 SINGLE y 1.365 0.0113 1.365 0.0113 +2KW C17 N11 SINGLE n 1.475 0.0100 1.475 0.0100 +2KW C24 N22 SINGLE n 1.461 0.0100 1.461 0.0100 +2KW C12 N11 SINGLE y 1.394 0.0121 1.394 0.0121 +2KW C8 C13 SINGLE n 1.492 0.0165 1.492 0.0165 +2KW C8 C7 DOUBLE y 1.374 0.0182 1.374 0.0182 +2KW C13 F SINGLE n 1.323 0.0200 1.323 0.0200 +2KW C13 F14 SINGLE n 1.323 0.0200 1.323 0.0200 +2KW C7 C12 SINGLE y 1.452 0.0157 1.452 0.0157 +2KW C12 O16 DOUBLE n 1.234 0.0100 1.234 0.0100 +2KW C7 O SINGLE n 1.402 0.0102 1.402 0.0102 +2KW C2 O SINGLE n 1.391 0.0148 1.391 0.0148 +2KW C2 C1 DOUBLE y 1.386 0.0100 1.386 0.0100 +2KW C3 C2 SINGLE y 1.384 0.0100 1.384 0.0100 +2KW C1 C SINGLE y 1.379 0.0100 1.379 0.0100 +2KW C4 C3 DOUBLE y 1.391 0.0115 1.391 0.0115 +2KW C CL SINGLE n 1.741 0.0122 1.741 0.0122 +2KW C5 C DOUBLE y 1.380 0.0100 1.380 0.0100 +2KW C5 C4 SINGLE y 1.391 0.0100 1.391 0.0100 +2KW C6 C4 SINGLE n 1.441 0.0105 1.441 0.0105 +2KW C6 N TRIPLE n 1.143 0.0104 1.143 0.0104 +2KW C9 H1 SINGLE n 1.085 0.0150 0.940 0.0102 +2KW C10 H2 SINGLE n 1.085 0.0150 0.941 0.0190 +2KW C5 H3 SINGLE n 1.085 0.0150 0.940 0.0158 +2KW C3 H4 SINGLE n 1.085 0.0150 0.944 0.0200 +2KW C1 H5 SINGLE n 1.085 0.0150 0.940 0.0142 +2KW C24 H6 SINGLE n 1.092 0.0100 0.972 0.0165 +2KW C24 H7 SINGLE n 1.092 0.0100 0.972 0.0165 +2KW C24 H8 SINGLE n 1.092 0.0100 0.972 0.0165 +2KW C17 H9 SINGLE n 1.092 0.0100 0.991 0.0100 +2KW C17 H10 SINGLE n 1.092 0.0100 0.991 0.0100 +2KW N20 H11 SINGLE n 1.013 0.0120 0.870 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -120,75 +166,76 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2KW C9 C8 C13 122.067 1.50 -2KW C9 C8 C7 118.153 1.50 -2KW C13 C8 C7 119.781 2.37 -2KW C8 C7 C12 120.586 1.50 -2KW C8 C7 O 119.088 1.60 -2KW C12 C7 O 120.326 2.78 -2KW C10 C9 C8 120.604 1.50 -2KW C10 C9 H1 119.839 1.50 -2KW C8 C9 H1 119.557 1.50 -2KW C9 C10 N11 121.554 1.50 -2KW C9 C10 H2 119.583 1.50 -2KW N11 C10 H2 118.863 1.50 -2KW C4 C6 N 177.968 1.50 -2KW C C5 C4 119.541 1.50 -2KW C C5 H3 120.009 1.50 -2KW C4 C5 H3 120.450 1.50 -2KW C3 C4 C5 119.359 1.50 -2KW C3 C4 C6 119.989 1.50 -2KW C5 C4 C6 120.652 1.50 -2KW C2 C3 C4 120.125 1.50 -2KW C2 C3 H4 119.808 1.50 -2KW C4 C3 H4 120.067 1.50 -2KW O C2 C1 120.425 3.00 -2KW O C2 C3 119.360 3.00 -2KW C1 C2 C3 120.215 1.50 -2KW C2 C1 C 119.681 1.50 -2KW C2 C1 H5 119.975 1.50 -2KW C C1 H5 120.344 1.50 -2KW F15 C13 C8 113.162 1.50 -2KW F15 C13 F 105.974 1.50 -2KW F15 C13 F14 105.974 1.50 -2KW C8 C13 F 113.162 1.50 -2KW C8 C13 F14 113.162 1.50 -2KW F C13 F14 105.974 1.50 -2KW N11 C12 C7 117.048 1.50 -2KW N11 C12 O16 119.422 1.50 -2KW C7 C12 O16 123.531 1.50 -2KW N22 C24 H6 109.484 1.50 -2KW N22 C24 H7 109.484 1.50 -2KW N22 C24 H8 109.484 1.50 -2KW H6 C24 H7 109.448 1.52 -2KW H6 C24 H8 109.448 1.52 -2KW H7 C24 H8 109.448 1.52 -2KW N19 C18 C17 125.384 1.99 -2KW N19 C18 N22 110.313 1.50 -2KW C17 C18 N22 124.303 1.50 -2KW C18 C17 N11 109.471 3.00 -2KW C18 C17 H9 108.978 1.50 -2KW C18 C17 H10 108.978 1.50 -2KW N11 C17 H9 109.042 1.50 -2KW N11 C17 H10 109.042 1.50 -2KW H9 C17 H10 107.863 1.50 -2KW N20 C21 O23 128.423 1.50 -2KW N20 C21 N22 104.664 1.50 -2KW O23 C21 N22 126.914 1.50 -2KW C1 C CL 119.177 1.50 -2KW C1 C C5 121.078 1.50 -2KW CL C C5 119.745 1.50 -2KW C7 O C2 118.469 2.57 -2KW C10 N11 C17 118.972 1.77 -2KW C10 N11 C12 122.056 1.50 -2KW C17 N11 C12 118.972 1.77 -2KW N20 N19 C18 105.068 1.50 -2KW N19 N20 C21 112.507 1.50 -2KW N19 N20 H11 123.302 1.50 -2KW C21 N20 H11 124.191 1.50 -2KW C21 N22 C18 107.448 1.50 -2KW C21 N22 C24 124.363 1.50 -2KW C18 N22 C24 128.189 1.50 +2KW C9 C8 C13 120.737 1.79 +2KW C9 C8 C7 118.304 1.50 +2KW C13 C8 C7 120.959 3.00 +2KW C8 C7 C12 120.555 1.74 +2KW C8 C7 O 120.161 2.17 +2KW C12 C7 O 119.284 2.42 +2KW C10 C9 C8 120.628 1.50 +2KW C10 C9 H1 119.971 1.50 +2KW C8 C9 H1 119.401 1.50 +2KW C9 C10 N11 121.612 1.50 +2KW C9 C10 H2 119.662 1.50 +2KW N11 C10 H2 118.726 1.53 +2KW C4 C6 N 180.000 3.00 +2KW C C5 C4 119.127 1.50 +2KW C C5 H3 120.062 1.50 +2KW C4 C5 H3 120.810 1.50 +2KW C3 C4 C5 119.204 1.50 +2KW C3 C4 C6 120.249 1.50 +2KW C5 C4 C6 120.547 1.50 +2KW C2 C3 C4 119.801 1.50 +2KW C2 C3 H4 120.053 1.50 +2KW C4 C3 H4 120.145 1.50 +2KW O C2 C1 120.159 3.00 +2KW O C2 C3 119.806 3.00 +2KW C1 C2 C3 120.036 1.50 +2KW C2 C1 C 119.343 1.50 +2KW C2 C1 H5 120.455 1.50 +2KW C C1 H5 120.202 1.50 +2KW F15 C13 C8 112.937 1.50 +2KW F15 C13 F 105.767 3.00 +2KW F15 C13 F14 105.767 3.00 +2KW C8 C13 F 112.937 1.50 +2KW C8 C13 F14 112.937 1.50 +2KW F C13 F14 105.767 3.00 +2KW N11 C12 C7 116.714 1.50 +2KW N11 C12 O16 119.523 1.76 +2KW C7 C12 O16 123.764 1.50 +2KW N22 C24 H6 109.484 1.50 +2KW N22 C24 H7 109.484 1.50 +2KW N22 C24 H8 109.484 1.50 +2KW H6 C24 H7 109.457 2.81 +2KW H6 C24 H8 109.457 2.81 +2KW H7 C24 H8 109.457 2.81 +2KW N19 C18 C17 124.681 3.00 +2KW N19 C18 N22 110.329 1.50 +2KW C17 C18 N22 124.990 2.62 +2KW C18 C17 N11 111.834 1.50 +2KW C18 C17 H9 109.603 1.50 +2KW C18 C17 H10 109.603 1.50 +2KW N11 C17 H9 109.249 1.50 +2KW N11 C17 H10 109.249 1.50 +2KW H9 C17 H10 107.921 1.50 +2KW N20 C21 O23 128.494 1.50 +2KW N20 C21 N22 104.658 1.50 +2KW O23 C21 N22 126.848 1.50 +2KW C1 C CL 118.443 1.50 +2KW C1 C C5 122.488 1.50 +2KW CL C C5 119.069 1.50 +2KW C7 O C2 118.073 3.00 +2KW C10 N11 C17 119.492 1.50 +2KW C10 N11 C12 122.187 1.50 +2KW C17 N11 C12 118.321 1.50 +2KW N20 N19 C18 105.092 1.50 +2KW N19 N20 C21 112.491 1.50 +2KW N19 N20 H11 123.275 1.50 +2KW C21 N20 H11 124.234 1.50 +2KW C21 N22 C18 107.429 1.50 +2KW C21 N22 C24 124.524 1.50 +2KW C18 N22 C24 128.047 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -199,30 +246,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2KW const_60 O C7 C8 C13 0.000 10.0 2 -2KW sp2_sp3_19 C9 C8 C13 F15 150.000 10.0 6 -2KW const_sp2_sp2_3 C13 C8 C9 C10 180.000 5.0 2 -2KW const_16 O16 C12 N11 C17 0.000 10.0 2 -2KW sp2_sp3_13 C21 N22 C24 H6 150.000 10.0 6 -2KW sp2_sp3_2 N19 C18 C17 N11 -90.000 10.0 6 -2KW const_22 C17 C18 N19 N20 180.000 10.0 2 -2KW const_56 C17 C18 N22 C24 0.000 10.0 2 -2KW sp2_sp3_8 C10 N11 C17 C18 -90.000 10.0 6 -2KW const_27 O23 C21 N20 N19 180.000 10.0 2 -2KW const_32 O23 C21 N22 C24 0.000 10.0 2 -2KW const_20 O16 C12 C7 O 0.000 10.0 2 -2KW sp2_sp2_1 C8 C7 O C2 180.000 5.0 2 -2KW const_23 C18 N19 N20 C21 0.000 10.0 2 -2KW const_sp2_sp2_5 N11 C10 C9 C8 0.000 5.0 2 -2KW const_10 C9 C10 N11 C17 180.000 10.0 2 -2KW other_tor_1 N C6 C4 C3 90.000 10.0 1 -2KW const_35 CL C C5 C4 180.000 10.0 2 -2KW const_63 C6 C4 C5 C 180.000 10.0 2 -2KW const_50 C2 C3 C4 C6 180.000 10.0 2 -2KW const_47 O C2 C3 C4 180.000 10.0 2 -2KW sp2_sp2_3 C1 C2 O C7 180.000 5.0 2 -2KW const_42 C C1 C2 O 180.000 10.0 2 -2KW const_39 CL C C1 C2 180.000 10.0 2 +2KW const_0 O C7 C8 C13 0.000 0.0 1 +2KW sp2_sp3_1 C9 C8 C13 F15 150.000 20.0 6 +2KW const_1 C13 C8 C9 C10 180.000 0.0 1 +2KW const_2 O16 C12 N11 C17 0.000 0.0 1 +2KW sp2_sp3_2 C21 N22 C24 H6 150.000 20.0 6 +2KW sp2_sp3_3 N19 C18 C17 N11 -90.000 20.0 6 +2KW const_3 C17 C18 N19 N20 180.000 0.0 1 +2KW const_4 C17 C18 N22 C24 0.000 0.0 1 +2KW sp2_sp3_4 C10 N11 C17 C18 -90.000 20.0 6 +2KW const_5 O23 C21 N20 N19 180.000 0.0 1 +2KW const_6 O23 C21 N22 C24 0.000 0.0 1 +2KW const_7 O16 C12 C7 O 0.000 0.0 1 +2KW sp2_sp2_1 C8 C7 O C2 180.000 5.0 2 +2KW const_8 C18 N19 N20 C21 0.000 0.0 1 +2KW const_9 N11 C10 C9 C8 0.000 0.0 1 +2KW const_10 C9 C10 N11 C17 180.000 0.0 1 +2KW const_11 CL C C5 C4 180.000 0.0 1 +2KW const_12 C6 C4 C5 C 180.000 0.0 1 +2KW const_13 C2 C3 C4 C6 180.000 0.0 1 +2KW const_14 O C2 C3 C4 180.000 0.0 1 +2KW sp2_sp2_2 C1 C2 O C7 180.000 5.0 2 +2KW const_15 C C1 C2 O 180.000 0.0 1 +2KW const_16 CL C C1 C2 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -231,64 +278,90 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -2KW chir_1 C13 F15 F F14 both +2KW chir_1 C13 F15 F F14 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2KW plan-1 C10 0.020 -2KW plan-1 C12 0.020 -2KW plan-1 C13 0.020 -2KW plan-1 C17 0.020 -2KW plan-1 C7 0.020 -2KW plan-1 C8 0.020 -2KW plan-1 C9 0.020 -2KW plan-1 H1 0.020 -2KW plan-1 H2 0.020 -2KW plan-1 N11 0.020 -2KW plan-1 O 0.020 -2KW plan-1 O16 0.020 -2KW plan-2 C17 0.020 -2KW plan-2 C18 0.020 -2KW plan-2 C21 0.020 -2KW plan-2 C24 0.020 -2KW plan-2 H11 0.020 -2KW plan-2 N19 0.020 -2KW plan-2 N20 0.020 -2KW plan-2 N22 0.020 -2KW plan-2 O23 0.020 -2KW plan-3 C 0.020 -2KW plan-3 C1 0.020 -2KW plan-3 C2 0.020 -2KW plan-3 C3 0.020 -2KW plan-3 C4 0.020 -2KW plan-3 C5 0.020 -2KW plan-3 C6 0.020 -2KW plan-3 CL 0.020 -2KW plan-3 H3 0.020 -2KW plan-3 H4 0.020 -2KW plan-3 H5 0.020 -2KW plan-3 O 0.020 +2KW plan-1 C10 0.020 +2KW plan-1 C12 0.020 +2KW plan-1 C13 0.020 +2KW plan-1 C17 0.020 +2KW plan-1 C7 0.020 +2KW plan-1 C8 0.020 +2KW plan-1 C9 0.020 +2KW plan-1 H1 0.020 +2KW plan-1 H2 0.020 +2KW plan-1 N11 0.020 +2KW plan-1 O 0.020 +2KW plan-1 O16 0.020 +2KW plan-2 C17 0.020 +2KW plan-2 C18 0.020 +2KW plan-2 C21 0.020 +2KW plan-2 C24 0.020 +2KW plan-2 H11 0.020 +2KW plan-2 N19 0.020 +2KW plan-2 N20 0.020 +2KW plan-2 N22 0.020 +2KW plan-2 O23 0.020 +2KW plan-3 C 0.020 +2KW plan-3 C1 0.020 +2KW plan-3 C2 0.020 +2KW plan-3 C3 0.020 +2KW plan-3 C4 0.020 +2KW plan-3 C5 0.020 +2KW plan-3 C6 0.020 +2KW plan-3 CL 0.020 +2KW plan-3 H3 0.020 +2KW plan-3 H4 0.020 +2KW plan-3 H5 0.020 +2KW plan-3 O 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2KW ring-1 C8 YES +2KW ring-1 C7 YES +2KW ring-1 C9 YES +2KW ring-1 C10 YES +2KW ring-1 C12 YES +2KW ring-1 N11 YES +2KW ring-2 C18 YES +2KW ring-2 C21 YES +2KW ring-2 N19 YES +2KW ring-2 N20 YES +2KW ring-2 N22 YES +2KW ring-3 C5 YES +2KW ring-3 C4 YES +2KW ring-3 C3 YES +2KW ring-3 C2 YES +2KW ring-3 C1 YES +2KW ring-3 C YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2KW SMILES ACDLabs 12.01 FC(F)(F)C2=C(Oc1cc(C#N)cc(Cl)c1)C(=O)N(C=C2)CC3=NNC(=O)N3C -2KW InChI InChI 1.03 InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28) -2KW InChIKey InChI 1.03 ZIAOVIPSKUPPQW-UHFFFAOYSA-N -2KW SMILES_CANONICAL CACTVS 3.385 CN1C(=O)NN=C1CN2C=CC(=C(Oc3cc(Cl)cc(c3)C#N)C2=O)C(F)(F)F -2KW SMILES CACTVS 3.385 CN1C(=O)NN=C1CN2C=CC(=C(Oc3cc(Cl)cc(c3)C#N)C2=O)C(F)(F)F -2KW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CN1C(=NNC1=O)CN2C=CC(=C(C2=O)Oc3cc(cc(c3)Cl)C#N)C(F)(F)F -2KW SMILES "OpenEye OEToolkits" 1.7.6 CN1C(=NNC1=O)CN2C=CC(=C(C2=O)Oc3cc(cc(c3)Cl)C#N)C(F)(F)F +2KW SMILES ACDLabs 12.01 "FC(F)(F)C2=C(Oc1cc(C#N)cc(Cl)c1)C(=O)N(C=C2)CC3=NNC(=O)N3C" +2KW InChI InChI 1.03 "InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28)" +2KW InChIKey InChI 1.03 ZIAOVIPSKUPPQW-UHFFFAOYSA-N +2KW SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)NN=C1CN2C=CC(=C(Oc3cc(Cl)cc(c3)C#N)C2=O)C(F)(F)F" +2KW SMILES CACTVS 3.385 "CN1C(=O)NN=C1CN2C=CC(=C(Oc3cc(Cl)cc(c3)C#N)C2=O)C(F)(F)F" +2KW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1C(=NNC1=O)CN2C=CC(=C(C2=O)Oc3cc(cc(c3)Cl)C#N)C(F)(F)F" +2KW SMILES "OpenEye OEToolkits" 1.7.6 "CN1C(=NNC1=O)CN2C=CC(=C(C2=O)Oc3cc(cc(c3)Cl)C#N)C(F)(F)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2KW acedrg 243 "dictionary generator" -2KW acedrg_database 11 "data source" -2KW rdkit 2017.03.2 "Chemoinformatics tool" -2KW refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2KW acedrg 326 "dictionary generator" +2KW acedrg_database 12 "data source" +2KW rdkit 2023.03.3 "Chemoinformatics tool" +2KW servalcat 0.4.120 'optimization tool' diff --git a/2/2LG.cif b/2/2LG.cif index 9387f8226..d30208804 100644 --- a/2/2LG.cif +++ b/2/2LG.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,127 +7,182 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2LG 2LG 2-CHLORO-N-(3-CYANO-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHEN-2-YL)-5-DIETHYLSULFAMOYL-BENZAMIDE NON-POLYMER 48 28 . -# +2LG 2LG "2-CHLORO-N-(3-CYANO-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHEN-2-YL)-5-DIETHYLSULFAMOYL-BENZAMIDE" NON-POLYMER 48 28 . + data_comp_2LG -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2LG C4 C CH2 0 11.932 46.374 55.633 -2LG C6 C CH2 0 11.392 44.738 53.831 -2LG C7 C CR5 0 15.266 44.806 54.695 -2LG C8 C CSP 0 15.120 46.554 56.469 -2LG C13 C CR6 0 18.637 43.469 53.828 -2LG C15 C CR16 0 19.849 43.845 53.234 -2LG C17 C CR6 0 20.990 43.064 53.396 -2LG C21 C CR16 0 20.937 41.903 54.152 -2LG C26 C CH2 0 21.693 42.005 50.592 -2LG C28 C CH3 0 20.921 43.058 49.842 -2LG C1 C CR55 0 13.186 45.679 55.170 -2LG C2 C CR55 0 12.839 44.812 54.209 -2LG C3 C CR5 0 14.543 45.712 55.482 -2LG S5 S S2 0 14.200 44.014 53.665 -2LG C9 C CH2 0 10.819 45.881 54.684 -2LG N10 N NH1 0 16.628 44.550 54.710 -2LG N11 N NSP 0 15.601 47.199 57.291 -2LG C12 C C 0 17.429 44.339 53.622 -2LG O14 O O 0 17.200 44.837 52.530 -2LG C16 C CR6 0 18.608 42.297 54.580 -2LG C18 C CR16 0 19.745 41.519 54.745 -2LG CL19 CL CL 0 17.147 41.757 55.352 -2LG S20 S S3 0 22.515 43.542 52.642 -2LG N22 N NT 0 22.818 42.542 51.386 -2LG O23 O O 0 23.549 43.311 53.604 -2LG O24 O O 0 22.355 44.853 52.091 -2LG C25 C CH2 0 24.111 42.693 50.686 -2LG C27 C CH3 0 24.860 41.398 50.527 -2LG H41 H H 0 11.723 46.135 56.570 -2LG H42 H H 0 12.032 47.357 55.572 -2LG H61 H H 0 11.000 43.875 54.074 -2LG H62 H H 0 11.261 44.902 52.874 -2LG H15 H H 0 19.881 44.661 52.701 -2LG H21 H H 0 21.705 41.376 54.263 -2LG H261 H H 0 22.045 41.361 49.947 -2LG H262 H H 0 21.082 41.520 51.180 -2LG H281 H H 0 20.365 42.633 49.169 -2LG H282 H H 0 21.541 43.668 49.411 -2LG H283 H H 0 20.359 43.552 50.459 -2LG H91 H H 0 10.519 46.618 54.104 -2LG H92 H H 0 10.049 45.558 55.207 -2LG H10 H H 0 16.993 44.535 55.504 -2LG H18 H H 0 19.704 40.738 55.255 -2LG H251 H H 0 24.675 43.324 51.175 -2LG H252 H H 0 23.946 43.071 49.801 -2LG H271 H H 0 25.808 41.583 50.420 -2LG H272 H H 0 24.533 40.928 49.742 -2LG H273 H H 0 24.726 40.846 51.314 +2LG C4 C4 C CH2 0 11.724 45.937 55.778 +2LG C6 C6 C CH2 0 11.424 45.567 53.310 +2LG C7 C7 C CR5 0 15.143 44.765 54.499 +2LG C8 C8 C CSP 0 14.725 45.296 56.886 +2LG C13 C13 C CR6 0 18.708 43.533 54.008 +2LG C15 C15 C CR16 0 19.850 43.806 53.253 +2LG C17 C17 C CR6 0 21.051 43.165 53.524 +2LG C21 C21 C CR16 0 21.124 42.202 54.517 +2LG C26 C26 C CH2 0 21.651 41.608 50.862 +2LG C28 C28 C CH3 0 20.788 42.389 49.909 +2LG C1 C1 C CR55 0 12.986 45.463 55.134 +2LG C2 C2 C CR55 0 12.806 45.270 53.805 +2LG C3 C3 C CR5 0 14.294 45.158 55.538 +2LG S5 S5 S S2 0 14.240 44.719 53.021 +2LG C9 C9 C CH2 0 10.698 45.891 54.627 +2LG N10 N10 N NH1 0 16.479 44.380 54.636 +2LG N11 N11 N NSP 0 15.072 45.408 57.968 +2LG C12 C12 C C 0 17.431 44.250 53.660 +2LG O14 O14 O O 0 17.219 44.653 52.526 +2LG C16 C16 C CR6 0 18.801 42.542 54.982 +2LG C18 C18 C CR16 0 19.995 41.893 55.249 +2LG CL19 CL19 CL CL 0 17.429 42.094 55.949 +2LG S20 S20 S S3 0 22.507 43.561 52.590 +2LG N22 N22 N N30 0 22.802 42.356 51.471 +2LG O23 O23 O O 0 23.596 43.543 53.511 +2LG O24 O24 O O 0 22.252 44.751 51.849 +2LG C25 C25 C CH2 0 24.108 42.408 50.735 +2LG C27 C27 C CH3 0 25.141 41.461 51.263 +2LG H41 H41 H H 0 11.820 46.845 56.125 +2LG H42 H42 H H 0 11.455 45.351 56.511 +2LG H61 H61 H H 0 11.038 44.795 52.875 +2LG H62 H62 H H 0 11.425 46.325 52.711 +2LG H15 H15 H H 0 19.811 44.465 52.591 +2LG H21 H21 H H 0 21.933 41.763 54.694 +2LG H261 H261 H H 0 22.004 40.825 50.386 +2LG H262 H262 H H 0 21.098 41.241 51.582 +2LG H281 H281 H H 0 20.066 41.821 49.581 +2LG H282 H282 H H 0 21.328 42.694 49.156 +2LG H283 H283 H H 0 20.408 43.162 50.369 +2LG H91 H91 H H 0 10.258 46.740 54.564 +2LG H92 H92 H H 0 10.041 45.219 54.819 +2LG H10 H10 H H 0 16.716 44.222 55.436 +2LG H18 H18 H H 0 20.034 41.246 55.920 +2LG H251 H251 H H 0 24.457 43.324 50.781 +2LG H252 H252 H H 0 23.948 42.221 49.784 +2LG H271 H271 H H 0 25.958 41.542 50.735 +2LG H272 H272 H H 0 24.807 40.546 51.204 +2LG H273 H273 H H 0 25.335 41.675 52.195 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2LG C4 C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]HH)(H)2{1|C<2>,1|C<3>,1|S<2>,2|H<1>} +2LG C6 C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]HH)(H)2{2|C<3>,2|H<1>} +2LG C7 C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(NCH){2|C<4>} +2LG C8 C(C[5a]C[5,5a]C[5a])(N) +2LG C13 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CNO){1|C<3>,1|H<1>,1|S<4>} +2LG C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>} +2LG C17 C[6a](C[6a]C[6a]H)2(SNOO){1|H<1>,2|C<3>} +2LG C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>} +2LG C26 C(CH3)(NCS)(H)2 +2LG C28 C(CHHN)(H)3 +2LG C1 C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]HH){1|N<3>,4|H<1>} +2LG C2 C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5]HH)(S[5a]C[5a]){1|C<2>,1|N<3>,4|H<1>} +2LG C3 C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]N)(CN){2|C<4>,2|H<1>} +2LG S5 S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]N){1|C<2>,2|C<4>,2|H<1>} +2LG C9 C[5](C[5]C[5,5a]HH)2(H)2{1|C<3>,1|S<2>} +2LG N10 N(C[5a]C[5a]S[5a])(CC[6a]O)(H) +2LG N11 N(CC[5a]) +2LG C12 C(C[6a]C[6a]2)(NC[5a]H)(O) +2LG O14 O(CC[6a]N) +2LG C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(Cl){1|C<3>,2|H<1>} +2LG C18 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|S<4>,2|C<3>} +2LG CL19 Cl(C[6a]C[6a]2) +2LG S20 S(C[6a]C[6a]2)(NCC)(O)2 +2LG N22 N(SC[6a]OO)(CCHH)2 +2LG O23 O(SC[6a]NO) +2LG O24 O(SC[6a]NO) +2LG C25 C(CH3)(NCS)(H)2 +2LG C27 C(CHHN)(H)3 +2LG H41 H(C[5]C[5,5a]C[5]H) +2LG H42 H(C[5]C[5,5a]C[5]H) +2LG H61 H(C[5]C[5,5a]C[5]H) +2LG H62 H(C[5]C[5,5a]C[5]H) +2LG H15 H(C[6a]C[6a]2) +2LG H21 H(C[6a]C[6a]2) +2LG H261 H(CCHN) +2LG H262 H(CCHN) +2LG H281 H(CCHH) +2LG H282 H(CCHH) +2LG H283 H(CCHH) +2LG H91 H(C[5]C[5]2H) +2LG H92 H(C[5]C[5]2H) +2LG H10 H(NC[5a]C) +2LG H18 H(C[6a]C[6a]2) +2LG H251 H(CCHN) +2LG H252 H(CCHN) +2LG H271 H(CCHH) +2LG H272 H(CCHH) +2LG H273 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2LG C4 C1 SINGLE n 1.499 0.0173 1.499 0.0173 -2LG C4 C9 SINGLE n 1.538 0.0100 1.538 0.0100 -2LG C6 C2 SINGLE n 1.502 0.0100 1.502 0.0100 -2LG C6 C9 SINGLE n 1.537 0.0132 1.537 0.0132 -2LG C7 C3 DOUBLE y 1.385 0.0200 1.385 0.0200 -2LG C7 S5 SINGLE y 1.695 0.0200 1.695 0.0200 -2LG C7 N10 SINGLE n 1.377 0.0194 1.377 0.0194 -2LG C8 C3 SINGLE n 1.420 0.0100 1.420 0.0100 -2LG C8 N11 TRIPLE n 1.149 0.0200 1.149 0.0200 -2LG C13 C15 DOUBLE y 1.396 0.0100 1.396 0.0100 -2LG C13 C12 SINGLE n 1.500 0.0100 1.500 0.0100 -2LG C13 C16 SINGLE y 1.387 0.0100 1.387 0.0100 -2LG C15 C17 SINGLE y 1.388 0.0100 1.388 0.0100 -2LG C17 C21 DOUBLE y 1.384 0.0100 1.384 0.0100 -2LG C17 S20 SINGLE n 1.763 0.0100 1.763 0.0100 -2LG C21 C18 SINGLE y 1.382 0.0100 1.382 0.0100 -2LG C26 C28 SINGLE n 1.505 0.0180 1.505 0.0180 -2LG C26 N22 SINGLE n 1.475 0.0100 1.475 0.0100 -2LG C1 C2 DOUBLE y 1.347 0.0200 1.347 0.0200 -2LG C1 C3 SINGLE y 1.375 0.0154 1.375 0.0154 -2LG C2 S5 SINGLE y 1.695 0.0200 1.695 0.0200 -2LG N10 C12 SINGLE n 1.360 0.0157 1.360 0.0157 -2LG C12 O14 DOUBLE n 1.221 0.0100 1.221 0.0100 -2LG C16 C18 DOUBLE y 1.383 0.0100 1.383 0.0100 -2LG C16 CL19 SINGLE n 1.737 0.0100 1.737 0.0100 -2LG S20 N22 SINGLE n 1.627 0.0121 1.627 0.0121 -2LG S20 O23 DOUBLE n 1.431 0.0100 1.431 0.0100 -2LG S20 O24 DOUBLE n 1.431 0.0100 1.431 0.0100 -2LG N22 C25 SINGLE n 1.475 0.0100 1.475 0.0100 -2LG C25 C27 SINGLE n 1.505 0.0180 1.505 0.0180 -2LG C4 H41 SINGLE n 1.089 0.0100 0.990 0.0100 -2LG C4 H42 SINGLE n 1.089 0.0100 0.990 0.0100 -2LG C6 H61 SINGLE n 1.089 0.0100 0.979 0.0102 -2LG C6 H62 SINGLE n 1.089 0.0100 0.979 0.0102 -2LG C15 H15 SINGLE n 1.082 0.0130 0.977 0.0200 -2LG C21 H21 SINGLE n 1.082 0.0130 0.938 0.0115 -2LG C26 H261 SINGLE n 1.089 0.0100 0.977 0.0100 -2LG C26 H262 SINGLE n 1.089 0.0100 0.977 0.0100 -2LG C28 H281 SINGLE n 1.089 0.0100 0.971 0.0145 -2LG C28 H282 SINGLE n 1.089 0.0100 0.971 0.0145 -2LG C28 H283 SINGLE n 1.089 0.0100 0.971 0.0145 -2LG C9 H91 SINGLE n 1.089 0.0100 0.985 0.0100 -2LG C9 H92 SINGLE n 1.089 0.0100 0.985 0.0100 -2LG N10 H10 SINGLE n 1.016 0.0100 0.873 0.0200 -2LG C18 H18 SINGLE n 1.082 0.0130 0.934 0.0200 -2LG C25 H251 SINGLE n 1.089 0.0100 0.977 0.0100 -2LG C25 H252 SINGLE n 1.089 0.0100 0.977 0.0100 -2LG C27 H271 SINGLE n 1.089 0.0100 0.971 0.0145 -2LG C27 H272 SINGLE n 1.089 0.0100 0.971 0.0145 -2LG C27 H273 SINGLE n 1.089 0.0100 0.971 0.0145 +2LG C4 C1 SINGLE n 1.495 0.0100 1.495 0.0100 +2LG C4 C9 SINGLE n 1.541 0.0100 1.541 0.0100 +2LG C6 C2 SINGLE n 1.499 0.0100 1.499 0.0100 +2LG C6 C9 SINGLE n 1.537 0.0100 1.537 0.0100 +2LG C7 C3 DOUBLE y 1.381 0.0161 1.381 0.0161 +2LG C7 S5 SINGLE y 1.733 0.0100 1.733 0.0100 +2LG C7 N10 SINGLE n 1.386 0.0128 1.386 0.0128 +2LG C8 C3 SINGLE n 1.421 0.0100 1.421 0.0100 +2LG C8 N11 TRIPLE n 1.142 0.0100 1.142 0.0100 +2LG C13 C15 DOUBLE y 1.392 0.0100 1.392 0.0100 +2LG C13 C12 SINGLE n 1.497 0.0100 1.497 0.0100 +2LG C13 C16 SINGLE y 1.387 0.0100 1.387 0.0100 +2LG C15 C17 SINGLE y 1.387 0.0100 1.387 0.0100 +2LG C17 C21 DOUBLE y 1.387 0.0100 1.387 0.0100 +2LG C17 S20 SINGLE n 1.762 0.0148 1.762 0.0148 +2LG C21 C18 SINGLE y 1.381 0.0100 1.381 0.0100 +2LG C26 C28 SINGLE n 1.496 0.0200 1.496 0.0200 +2LG C26 N22 SINGLE n 1.488 0.0128 1.488 0.0128 +2LG C1 C2 DOUBLE y 1.362 0.0200 1.362 0.0200 +2LG C1 C3 SINGLE y 1.382 0.0200 1.382 0.0200 +2LG C2 S5 SINGLE y 1.730 0.0100 1.730 0.0100 +2LG N10 C12 SINGLE n 1.362 0.0100 1.362 0.0100 +2LG C12 O14 DOUBLE n 1.220 0.0100 1.220 0.0100 +2LG C16 C18 DOUBLE y 1.384 0.0100 1.384 0.0100 +2LG C16 CL19 SINGLE n 1.736 0.0176 1.736 0.0176 +2LG S20 N22 SINGLE n 1.643 0.0200 1.643 0.0200 +2LG S20 O23 DOUBLE n 1.426 0.0100 1.426 0.0100 +2LG S20 O24 DOUBLE n 1.426 0.0100 1.426 0.0100 +2LG N22 C25 SINGLE n 1.488 0.0128 1.488 0.0128 +2LG C25 C27 SINGLE n 1.496 0.0200 1.496 0.0200 +2LG C4 H41 SINGLE n 1.092 0.0100 0.977 0.0200 +2LG C4 H42 SINGLE n 1.092 0.0100 0.977 0.0200 +2LG C6 H61 SINGLE n 1.092 0.0100 0.967 0.0109 +2LG C6 H62 SINGLE n 1.092 0.0100 0.967 0.0109 +2LG C15 H15 SINGLE n 1.085 0.0150 0.936 0.0100 +2LG C21 H21 SINGLE n 1.085 0.0150 0.937 0.0168 +2LG C26 H261 SINGLE n 1.092 0.0100 0.981 0.0171 +2LG C26 H262 SINGLE n 1.092 0.0100 0.981 0.0171 +2LG C28 H281 SINGLE n 1.092 0.0100 0.976 0.0140 +2LG C28 H282 SINGLE n 1.092 0.0100 0.976 0.0140 +2LG C28 H283 SINGLE n 1.092 0.0100 0.976 0.0140 +2LG C9 H91 SINGLE n 1.092 0.0100 0.959 0.0200 +2LG C9 H92 SINGLE n 1.092 0.0100 0.959 0.0200 +2LG N10 H10 SINGLE n 1.013 0.0120 0.852 0.0190 +2LG C18 H18 SINGLE n 1.085 0.0150 0.933 0.0100 +2LG C25 H251 SINGLE n 1.092 0.0100 0.981 0.0171 +2LG C25 H252 SINGLE n 1.092 0.0100 0.981 0.0171 +2LG C27 H271 SINGLE n 1.092 0.0100 0.976 0.0140 +2LG C27 H272 SINGLE n 1.092 0.0100 0.976 0.0140 +2LG C27 H273 SINGLE n 1.092 0.0100 0.976 0.0140 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -136,95 +190,96 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2LG C1 C4 C9 103.891 1.50 -2LG C1 C4 H41 111.152 1.50 -2LG C1 C4 H42 111.152 1.50 -2LG C9 C4 H41 111.024 1.50 -2LG C9 C4 H42 111.024 1.50 -2LG H41 C4 H42 109.003 1.50 -2LG C2 C6 C9 102.160 1.50 -2LG C2 C6 H61 111.126 1.50 -2LG C2 C6 H62 111.126 1.50 -2LG C9 C6 H61 111.138 1.50 -2LG C9 C6 H62 111.138 1.50 -2LG H61 C6 H62 109.123 1.50 -2LG C3 C7 S5 108.085 3.00 -2LG C3 C7 N10 129.899 2.73 -2LG S5 C7 N10 122.015 3.00 -2LG C3 C8 N11 178.257 1.50 -2LG C15 C13 C12 120.010 2.89 -2LG C15 C13 C16 118.098 1.50 -2LG C12 C13 C16 121.892 1.50 -2LG C13 C15 C17 120.503 1.50 -2LG C13 C15 H15 119.309 1.50 -2LG C17 C15 H15 120.188 1.50 -2LG C15 C17 C21 120.548 1.50 -2LG C15 C17 S20 119.627 1.50 -2LG C21 C17 S20 119.824 1.50 -2LG C17 C21 C18 119.852 1.50 -2LG C17 C21 H21 120.179 1.50 -2LG C18 C21 H21 119.970 1.50 -2LG C28 C26 N22 113.561 1.50 -2LG C28 C26 H261 108.958 1.50 -2LG C28 C26 H262 108.958 1.50 -2LG N22 C26 H261 109.008 1.50 -2LG N22 C26 H262 109.008 1.50 -2LG H261 C26 H262 107.760 1.50 -2LG C26 C28 H281 109.471 1.50 -2LG C26 C28 H282 109.471 1.50 -2LG C26 C28 H283 109.471 1.50 -2LG H281 C28 H282 109.415 1.50 -2LG H281 C28 H283 109.415 1.50 -2LG H282 C28 H283 109.415 1.50 -2LG C4 C1 C2 113.176 2.23 -2LG C4 C1 C3 138.667 1.53 -2LG C2 C1 C3 108.157 3.00 -2LG C6 C2 C1 122.131 2.23 -2LG C6 C2 S5 129.784 3.00 -2LG C1 C2 S5 108.085 3.00 -2LG C7 C3 C8 126.648 3.00 -2LG C7 C3 C1 107.587 1.50 -2LG C8 C3 C1 125.764 2.25 -2LG C7 S5 C2 108.085 3.00 -2LG C4 C9 C6 106.961 1.66 -2LG C4 C9 H91 110.246 1.50 -2LG C4 C9 H92 110.246 1.50 -2LG C6 C9 H91 110.200 1.50 -2LG C6 C9 H92 110.200 1.50 -2LG H91 C9 H92 108.877 1.50 -2LG C7 N10 C12 125.179 2.40 -2LG C7 N10 H10 116.273 2.55 -2LG C12 N10 H10 118.548 1.72 -2LG C13 C12 N10 116.259 1.50 -2LG C13 C12 O14 121.114 1.50 -2LG N10 C12 O14 122.627 1.50 -2LG C13 C16 C18 121.337 1.50 -2LG C13 C16 CL19 120.698 1.50 -2LG C18 C16 CL19 117.966 1.50 -2LG C21 C18 C16 119.662 1.50 -2LG C21 C18 H18 120.297 1.50 -2LG C16 C18 H18 120.041 1.50 -2LG C17 S20 N22 107.222 1.50 -2LG C17 S20 O23 107.820 1.50 -2LG C17 S20 O24 107.820 1.50 -2LG N22 S20 O23 106.873 1.50 -2LG N22 S20 O24 106.873 1.50 -2LG O23 S20 O24 119.635 1.50 -2LG C26 N22 S20 117.775 1.76 -2LG C26 N22 C25 117.992 1.71 -2LG S20 N22 C25 117.775 1.76 -2LG N22 C25 C27 113.561 1.50 -2LG N22 C25 H251 109.008 1.50 -2LG N22 C25 H252 109.008 1.50 -2LG C27 C25 H251 108.958 1.50 -2LG C27 C25 H252 108.958 1.50 -2LG H251 C25 H252 107.760 1.50 -2LG C25 C27 H271 109.471 1.50 -2LG C25 C27 H272 109.471 1.50 -2LG C25 C27 H273 109.471 1.50 -2LG H271 C27 H272 109.415 1.50 -2LG H271 C27 H273 109.415 1.50 -2LG H272 C27 H273 109.415 1.50 +2LG C1 C4 C9 103.392 1.50 +2LG C1 C4 H41 111.634 1.50 +2LG C1 C4 H42 111.634 1.50 +2LG C9 C4 H41 111.217 1.50 +2LG C9 C4 H42 111.217 1.50 +2LG H41 C4 H42 108.761 1.50 +2LG C2 C6 C9 101.173 1.50 +2LG C2 C6 H61 110.987 1.50 +2LG C2 C6 H62 110.987 1.50 +2LG C9 C6 H61 111.377 1.50 +2LG C9 C6 H62 111.377 1.50 +2LG H61 C6 H62 110.088 2.56 +2LG C3 C7 S5 110.486 1.50 +2LG C3 C7 N10 126.908 3.00 +2LG S5 C7 N10 122.607 2.02 +2LG C3 C8 N11 180.000 3.00 +2LG C15 C13 C12 119.421 3.00 +2LG C15 C13 C16 117.962 1.50 +2LG C12 C13 C16 122.617 1.50 +2LG C13 C15 C17 120.552 1.50 +2LG C13 C15 H15 119.401 1.50 +2LG C17 C15 H15 120.047 1.50 +2LG C15 C17 C21 121.369 1.50 +2LG C15 C17 S20 119.211 1.50 +2LG C21 C17 S20 119.420 1.50 +2LG C17 C21 C18 119.636 1.50 +2LG C17 C21 H21 120.302 1.50 +2LG C18 C21 H21 120.063 1.50 +2LG C28 C26 N22 113.277 2.26 +2LG C28 C26 H261 109.441 2.93 +2LG C28 C26 H262 109.441 2.93 +2LG N22 C26 H261 108.332 1.50 +2LG N22 C26 H262 108.332 1.50 +2LG H261 C26 H262 106.925 3.00 +2LG C26 C28 H281 109.735 3.00 +2LG C26 C28 H282 109.735 3.00 +2LG C26 C28 H283 109.735 3.00 +2LG H281 C28 H282 109.405 1.50 +2LG H281 C28 H283 109.405 1.50 +2LG H282 C28 H283 109.405 1.50 +2LG C4 C1 C2 111.708 1.50 +2LG C4 C1 C3 138.322 3.00 +2LG C2 C1 C3 109.970 3.00 +2LG C6 C2 C1 114.477 1.50 +2LG C6 C2 S5 131.628 1.50 +2LG C1 C2 S5 113.895 1.50 +2LG C7 C3 C8 123.643 3.00 +2LG C7 C3 C1 109.492 3.00 +2LG C8 C3 C1 126.865 3.00 +2LG C7 S5 C2 96.157 1.50 +2LG C4 C9 C6 108.840 1.50 +2LG C4 C9 H91 109.304 3.00 +2LG C4 C9 H92 109.304 3.00 +2LG C6 C9 H91 110.413 3.00 +2LG C6 C9 H92 110.413 3.00 +2LG H91 C9 H92 108.700 1.50 +2LG C7 N10 C12 125.277 1.50 +2LG C7 N10 H10 116.150 3.00 +2LG C12 N10 H10 118.573 3.00 +2LG C13 C12 N10 116.787 2.51 +2LG C13 C12 O14 122.365 1.50 +2LG N10 C12 O14 120.848 1.50 +2LG C13 C16 C18 121.058 1.50 +2LG C13 C16 CL19 120.873 1.50 +2LG C18 C16 CL19 118.069 1.50 +2LG C21 C18 C16 119.422 1.50 +2LG C21 C18 H18 120.403 1.50 +2LG C16 C18 H18 120.174 1.50 +2LG C17 S20 N22 107.348 1.59 +2LG C17 S20 O23 107.851 1.50 +2LG C17 S20 O24 107.851 1.50 +2LG N22 S20 O23 106.846 1.50 +2LG N22 S20 O24 106.846 1.50 +2LG O23 S20 O24 119.811 1.50 +2LG C26 N22 S20 117.700 1.50 +2LG C26 N22 C25 117.359 3.00 +2LG S20 N22 C25 117.700 1.50 +2LG N22 C25 C27 113.277 2.26 +2LG N22 C25 H251 108.332 1.50 +2LG N22 C25 H252 108.332 1.50 +2LG C27 C25 H251 109.441 2.93 +2LG C27 C25 H252 109.441 2.93 +2LG H251 C25 H252 106.925 3.00 +2LG C25 C27 H271 109.735 3.00 +2LG C25 C27 H272 109.735 3.00 +2LG C25 C27 H273 109.735 3.00 +2LG H271 C27 H272 109.405 1.50 +2LG H271 C27 H273 109.405 1.50 +2LG H272 C27 H273 109.405 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -235,31 +290,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2LG sp2_sp3_1 C2 C1 C4 C9 0.000 10.0 6 -2LG sp3_sp3_10 C1 C4 C9 C6 180.000 10.0 3 -2LG const_29 C4 C1 C2 C6 0.000 10.0 2 -2LG const_28 C4 C1 C3 C8 0.000 10.0 2 -2LG const_34 C6 C2 S5 C7 180.000 10.0 2 -2LG sp2_sp2_11 O14 C12 N10 C7 0.000 5.0 2 -2LG const_19 CL19 C16 C18 C21 180.000 10.0 2 -2LG sp2_sp3_7 C1 C2 C6 C9 0.000 10.0 6 -2LG sp3_sp3_1 C2 C6 C9 C4 -60.000 10.0 3 -2LG sp3_sp3_38 C26 N22 S20 O23 180.000 10.0 3 -2LG sp3_sp3_40 C27 C25 N22 C26 180.000 10.0 3 -2LG sp3_sp3_46 N22 C25 C27 H271 180.000 10.0 3 -2LG const_24 C8 C3 C7 N10 0.000 10.0 2 -2LG const_36 N10 C7 S5 C2 180.000 10.0 2 -2LG sp2_sp2_1 C3 C7 N10 C12 180.000 5.0 2 -2LG other_tor_1 N11 C8 C3 C7 90.000 10.0 1 -2LG sp2_sp2_5 N10 C12 C13 C15 180.000 5.0 2 -2LG const_40 C12 C13 C16 CL19 0.000 10.0 2 -2LG const_sp2_sp2_3 C12 C13 C15 C17 180.000 5.0 2 -2LG const_sp2_sp2_6 C13 C15 C17 S20 180.000 5.0 2 -2LG sp2_sp3_15 C15 C17 S20 N22 30.000 10.0 6 -2LG const_11 S20 C17 C21 C18 180.000 10.0 2 -2LG const_13 C16 C18 C21 C17 0.000 10.0 2 -2LG sp3_sp3_28 C28 C26 N22 S20 180.000 10.0 3 -2LG sp3_sp3_19 N22 C26 C28 H281 180.000 10.0 3 +2LG sp2_sp3_1 C2 C1 C4 C9 0.000 20.0 6 +2LG sp3_sp3_1 C1 C4 C9 C6 180.000 10.0 3 +2LG const_0 C4 C1 C2 C6 0.000 0.0 1 +2LG const_1 C4 C1 C3 C8 0.000 0.0 1 +2LG const_2 C6 C2 S5 C7 180.000 0.0 1 +2LG sp2_sp2_1 O14 C12 N10 C7 0.000 5.0 2 +2LG const_3 CL19 C16 C18 C21 180.000 0.0 1 +2LG sp2_sp3_2 C1 C2 C6 C9 0.000 20.0 6 +2LG sp3_sp3_2 C2 C6 C9 C4 -60.000 10.0 3 +2LG sp3_sp3_3 C26 N22 S20 O23 180.000 10.0 3 +2LG sp3_sp3_4 C27 C25 N22 C26 180.000 10.0 3 +2LG sp3_sp3_5 N22 C25 C27 H271 180.000 10.0 3 +2LG const_4 C8 C3 C7 N10 0.000 0.0 1 +2LG const_5 N10 C7 S5 C2 180.000 0.0 1 +2LG sp2_sp2_2 C3 C7 N10 C12 180.000 5.0 2 +2LG sp2_sp2_3 N10 C12 C13 C15 180.000 5.0 2 +2LG const_6 C12 C13 C16 CL19 0.000 0.0 1 +2LG const_7 C12 C13 C15 C17 180.000 0.0 1 +2LG const_8 C13 C15 C17 S20 180.000 0.0 1 +2LG sp2_sp3_3 C15 C17 S20 N22 30.000 20.0 6 +2LG const_9 S20 C17 C21 C18 180.000 0.0 1 +2LG const_10 C16 C18 C21 C17 0.000 0.0 1 +2LG sp3_sp3_6 C28 C26 N22 S20 180.000 10.0 3 +2LG sp3_sp3_7 N22 C26 C28 H281 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -268,61 +323,86 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -2LG chir_1 S20 O23 O24 N22 both -2LG chir_2 N22 S20 C26 C25 both +2LG chir_1 S20 O23 O24 N22 both +2LG chir_2 N22 S20 C26 C25 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2LG plan-1 C1 0.020 -2LG plan-1 C2 0.020 -2LG plan-1 C3 0.020 -2LG plan-1 C4 0.020 -2LG plan-1 C6 0.020 -2LG plan-1 C7 0.020 -2LG plan-1 C8 0.020 -2LG plan-1 N10 0.020 -2LG plan-1 S5 0.020 -2LG plan-2 C12 0.020 -2LG plan-2 C13 0.020 -2LG plan-2 C15 0.020 -2LG plan-2 C16 0.020 -2LG plan-2 C17 0.020 -2LG plan-2 C18 0.020 -2LG plan-2 C21 0.020 -2LG plan-2 CL19 0.020 -2LG plan-2 H15 0.020 -2LG plan-2 H18 0.020 -2LG plan-2 H21 0.020 -2LG plan-2 S20 0.020 -2LG plan-3 C12 0.020 -2LG plan-3 C7 0.020 -2LG plan-3 H10 0.020 -2LG plan-3 N10 0.020 -2LG plan-4 C12 0.020 -2LG plan-4 C13 0.020 -2LG plan-4 N10 0.020 -2LG plan-4 O14 0.020 +2LG plan-1 C1 0.020 +2LG plan-1 C2 0.020 +2LG plan-1 C3 0.020 +2LG plan-1 C4 0.020 +2LG plan-1 C6 0.020 +2LG plan-1 C7 0.020 +2LG plan-1 C8 0.020 +2LG plan-1 N10 0.020 +2LG plan-1 S5 0.020 +2LG plan-2 C12 0.020 +2LG plan-2 C13 0.020 +2LG plan-2 C15 0.020 +2LG plan-2 C16 0.020 +2LG plan-2 C17 0.020 +2LG plan-2 C18 0.020 +2LG plan-2 C21 0.020 +2LG plan-2 CL19 0.020 +2LG plan-2 H15 0.020 +2LG plan-2 H18 0.020 +2LG plan-2 H21 0.020 +2LG plan-2 S20 0.020 +2LG plan-3 C12 0.020 +2LG plan-3 C7 0.020 +2LG plan-3 H10 0.020 +2LG plan-3 N10 0.020 +2LG plan-4 C12 0.020 +2LG plan-4 C13 0.020 +2LG plan-4 N10 0.020 +2LG plan-4 O14 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2LG ring-1 C4 NO +2LG ring-1 C6 NO +2LG ring-1 C1 NO +2LG ring-1 C2 NO +2LG ring-1 C9 NO +2LG ring-2 C7 YES +2LG ring-2 C1 YES +2LG ring-2 C2 YES +2LG ring-2 C3 YES +2LG ring-2 S5 YES +2LG ring-3 C13 YES +2LG ring-3 C15 YES +2LG ring-3 C17 YES +2LG ring-3 C21 YES +2LG ring-3 C16 YES +2LG ring-3 C18 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2LG SMILES ACDLabs 10.04 O=S(=O)(N(CC)CC)c1cc(c(Cl)cc1)C(=O)Nc2sc3c(c2C#N)CCC3 -2LG SMILES_CANONICAL CACTVS 3.341 CCN(CC)[S](=O)(=O)c1ccc(Cl)c(c1)C(=O)Nc2sc3CCCc3c2C#N -2LG SMILES CACTVS 3.341 CCN(CC)[S](=O)(=O)c1ccc(Cl)c(c1)C(=O)Nc2sc3CCCc3c2C#N -2LG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCN(CC)S(=O)(=O)c1ccc(c(c1)C(=O)Nc2c(c3c(s2)CCC3)C#N)Cl -2LG SMILES "OpenEye OEToolkits" 1.5.0 CCN(CC)S(=O)(=O)c1ccc(c(c1)C(=O)Nc2c(c3c(s2)CCC3)C#N)Cl -2LG InChI InChI 1.03 InChI=1S/C19H20ClN3O3S2/c1-3-23(4-2)28(25,26)12-8-9-16(20)14(10-12)18(24)22-19-15(11-21)13-6-5-7-17(13)27-19/h8-10H,3-7H2,1-2H3,(H,22,24) -2LG InChIKey InChI 1.03 MZCDQILVXXIMEV-UHFFFAOYSA-N +2LG SMILES ACDLabs 10.04 "O=S(=O)(N(CC)CC)c1cc(c(Cl)cc1)C(=O)Nc2sc3c(c2C#N)CCC3" +2LG SMILES_CANONICAL CACTVS 3.341 "CCN(CC)[S](=O)(=O)c1ccc(Cl)c(c1)C(=O)Nc2sc3CCCc3c2C#N" +2LG SMILES CACTVS 3.341 "CCN(CC)[S](=O)(=O)c1ccc(Cl)c(c1)C(=O)Nc2sc3CCCc3c2C#N" +2LG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCN(CC)S(=O)(=O)c1ccc(c(c1)C(=O)Nc2c(c3c(s2)CCC3)C#N)Cl" +2LG SMILES "OpenEye OEToolkits" 1.5.0 "CCN(CC)S(=O)(=O)c1ccc(c(c1)C(=O)Nc2c(c3c(s2)CCC3)C#N)Cl" +2LG InChI InChI 1.03 "InChI=1S/C19H20ClN3O3S2/c1-3-23(4-2)28(25,26)12-8-9-16(20)14(10-12)18(24)22-19-15(11-21)13-6-5-7-17(13)27-19/h8-10H,3-7H2,1-2H3,(H,22,24)" +2LG InChIKey InChI 1.03 MZCDQILVXXIMEV-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2LG acedrg 243 "dictionary generator" -2LG acedrg_database 11 "data source" -2LG rdkit 2017.03.2 "Chemoinformatics tool" -2LG refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2LG acedrg 326 "dictionary generator" +2LG acedrg_database 12 "data source" +2LG rdkit 2023.03.3 "Chemoinformatics tool" +2LG servalcat 0.4.120 'optimization tool' diff --git a/2/2M7.cif b/2/2M7.cif index e7115e1ff..d9c2bc1b7 100644 --- a/2/2M7.cif +++ b/2/2M7.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,92 +7,130 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2M7 2M7 (2S,3R,4S,5S)-2-methyl-5-(phenylethynyl)pyrrolidine-3,4-diol NON-POLYMER 31 16 . -# +2M7 2M7 "(2S,3R,4S,5S)-2-methyl-5-(phenylethynyl)pyrrolidine-3,4-diol" NON-POLYMER 31 16 . + data_comp_2M7 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2M7 CAI C CR16 0 34.208 8.403 58.929 -2M7 CAJ C CR16 0 34.961 9.002 59.927 -2M7 CAK C CR16 0 34.339 9.588 61.012 -2M7 CAL C CR16 0 32.960 9.577 61.105 -2M7 CAM C CR16 0 32.197 8.981 60.113 -2M7 CAH C CR6 0 32.813 8.385 59.010 -2M7 CAG C CSP 0 32.026 7.764 57.977 -2M7 CAF C CSP 0 31.382 7.303 57.083 -2M7 CAD C CH1 0 30.602 6.640 56.022 -2M7 NAE N NT1 0 29.248 6.279 56.473 -2M7 CAA C CH1 0 28.970 4.846 56.247 -2M7 CAN C CH3 0 27.514 4.582 55.893 -2M7 CAB C CH1 0 30.010 4.470 55.176 -2M7 OAO O OH1 0 29.576 4.783 53.859 -2M7 CAC C CH1 0 31.217 5.305 55.610 -2M7 OAP O OH1 0 32.158 5.479 54.561 -2M7 H1 H H 0 34.639 8.006 58.193 -2M7 H2 H H 0 35.903 9.010 59.864 -2M7 H3 H H 0 34.855 9.995 61.690 -2M7 H4 H H 0 32.536 9.978 61.847 -2M7 H5 H H 0 31.258 8.978 60.184 -2M7 H6 H H 0 30.555 7.244 55.238 -2M7 H7 H H 0 28.602 6.795 56.140 -2M7 H9 H H 0 29.182 4.358 57.082 -2M7 H10 H H 0 26.952 4.783 56.659 -2M7 H11 H H 0 27.404 3.649 55.648 -2M7 H12 H H 0 27.252 5.144 55.145 -2M7 H13 H H 0 30.233 3.508 55.245 -2M7 H14 H H 0 29.179 4.106 53.536 -2M7 H15 H H 0 31.651 4.869 56.383 -2M7 H16 H H 0 32.811 5.934 54.856 +2M7 CAI C1 C CR16 0 3.321 -1.697 0.309 +2M7 CAJ C2 C CR16 0 4.673 -1.804 0.582 +2M7 CAK C3 C CR16 0 5.496 -0.710 0.452 +2M7 CAL C4 C CR16 0 4.977 0.497 0.049 +2M7 CAM C5 C CR16 0 3.627 0.619 -0.228 +2M7 CAH C6 C CR6 0 2.783 -0.480 -0.100 +2M7 CAG C7 C CSP 0 1.388 -0.362 -0.384 +2M7 CAF C8 C CSP 0 0.221 -0.263 -0.621 +2M7 CAD C9 C CH1 0 -1.219 -0.142 -0.915 +2M7 NAE N1 N N31 0 -1.744 1.120 -0.373 +2M7 CAA C10 C CH1 0 -2.616 0.842 0.786 +2M7 CAN C11 C CH3 0 -3.533 2.022 1.091 +2M7 CAB C12 C CH1 0 -3.238 -0.510 0.386 +2M7 OAO O1 O OH1 0 -4.322 -0.423 -0.536 +2M7 CAC C13 C CH1 0 -2.042 -1.246 -0.237 +2M7 OAP O2 O OH1 0 -2.451 -2.242 -1.168 +2M7 H1 H1 H H 0 2.763 -2.451 0.400 +2M7 H2 H2 H H 0 5.032 -2.633 0.859 +2M7 H3 H3 H H 0 6.418 -0.788 0.639 +2M7 H4 H4 H H 0 5.544 1.248 -0.040 +2M7 H5 H5 H H 0 3.278 1.451 -0.504 +2M7 H6 H6 H H 0 -1.357 -0.177 -1.881 +2M7 H7 H7 H H 0 -2.101 1.637 -0.995 +2M7 H9 H9 H H 0 -2.035 0.710 1.581 +2M7 H10 H10 H H 0 -2.997 2.798 1.329 +2M7 H11 H11 H H 0 -4.120 1.795 1.833 +2M7 H12 H12 H H 0 -4.070 2.229 0.306 +2M7 H13 H13 H H 0 -3.536 -0.996 1.195 +2M7 H14 H14 H H 0 -5.035 -0.263 -0.122 +2M7 H15 H15 H H 0 -1.515 -1.681 0.481 +2M7 H16 H16 H H 0 -1.794 -2.728 -1.371 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2M7 CAI C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +2M7 CAJ C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +2M7 CAK C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +2M7 CAL C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +2M7 CAM C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +2M7 CAH C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +2M7 CAG C(C[6a]C[6a]2)(CC[5]) +2M7 CAF C(C[5]C[5]N[5]H)(CC[6a]) +2M7 CAD C[5](C[5]C[5]HO)(N[5]C[5]H)(CC)(H){1|C<4>,1|O<2>,2|H<1>} +2M7 NAE N[5](C[5]C[5]CH)2(H){2|H<1>,2|O<2>} +2M7 CAA C[5](C[5]C[5]HO)(N[5]C[5]H)(CH3)(H){1|C<2>,1|O<2>,2|H<1>} +2M7 CAN C(C[5]C[5]N[5]H)(H)3 +2M7 CAB C[5](C[5]C[5]HO)(C[5]N[5]CH)(OH)(H){1|C<2>,2|H<1>} +2M7 OAO O(C[5]C[5]2H)(H) +2M7 CAC C[5](C[5]C[5]HO)(C[5]N[5]CH)(OH)(H){1|C<4>,2|H<1>} +2M7 OAP O(C[5]C[5]2H)(H) +2M7 H1 H(C[6a]C[6a]2) +2M7 H2 H(C[6a]C[6a]2) +2M7 H3 H(C[6a]C[6a]2) +2M7 H4 H(C[6a]C[6a]2) +2M7 H5 H(C[6a]C[6a]2) +2M7 H6 H(C[5]C[5]N[5]C) +2M7 H7 H(N[5]C[5]2) +2M7 H9 H(C[5]C[5]N[5]C) +2M7 H10 H(CC[5]HH) +2M7 H11 H(CC[5]HH) +2M7 H12 H(CC[5]HH) +2M7 H13 H(C[5]C[5]2O) +2M7 H14 H(OC[5]) +2M7 H15 H(C[5]C[5]2O) +2M7 H16 H(OC[5]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2M7 CAB OAO SINGLE n 1.421 0.0100 1.421 0.0100 -2M7 CAC OAP SINGLE n 1.419 0.0112 1.419 0.0112 -2M7 CAB CAC SINGLE n 1.531 0.0122 1.531 0.0122 -2M7 CAA CAB SINGLE n 1.539 0.0102 1.539 0.0102 -2M7 CAA CAN SINGLE n 1.520 0.0100 1.520 0.0100 -2M7 CAD CAC SINGLE n 1.526 0.0122 1.526 0.0122 -2M7 CAD NAE SINGLE n 1.468 0.0152 1.468 0.0152 -2M7 CAF CAD SINGLE n 1.474 0.0100 1.474 0.0100 -2M7 NAE CAA SINGLE n 1.475 0.0100 1.475 0.0100 -2M7 CAG CAF TRIPLE n 1.195 0.0100 1.195 0.0100 -2M7 CAH CAG SINGLE n 1.439 0.0132 1.439 0.0132 -2M7 CAI CAH DOUBLE y 1.393 0.0111 1.393 0.0111 -2M7 CAI CAJ SINGLE y 1.383 0.0100 1.383 0.0100 -2M7 CAM CAH SINGLE y 1.393 0.0111 1.393 0.0111 -2M7 CAJ CAK DOUBLE y 1.376 0.0124 1.376 0.0124 -2M7 CAL CAM DOUBLE y 1.383 0.0100 1.383 0.0100 -2M7 CAK CAL SINGLE y 1.376 0.0135 1.376 0.0135 -2M7 CAI H1 SINGLE n 1.082 0.0130 0.941 0.0168 -2M7 CAJ H2 SINGLE n 1.082 0.0130 0.944 0.0150 -2M7 CAK H3 SINGLE n 1.082 0.0130 0.944 0.0161 -2M7 CAL H4 SINGLE n 1.082 0.0130 0.944 0.0150 -2M7 CAM H5 SINGLE n 1.082 0.0130 0.941 0.0168 -2M7 CAD H6 SINGLE n 1.089 0.0100 0.991 0.0142 -2M7 NAE H7 SINGLE n 1.036 0.0160 0.890 0.0200 -2M7 CAA H9 SINGLE n 1.089 0.0100 0.990 0.0135 -2M7 CAN H10 SINGLE n 1.089 0.0100 0.971 0.0169 -2M7 CAN H11 SINGLE n 1.089 0.0100 0.971 0.0169 -2M7 CAN H12 SINGLE n 1.089 0.0100 0.971 0.0169 -2M7 CAB H13 SINGLE n 1.089 0.0100 0.990 0.0168 -2M7 OAO H14 SINGLE n 0.970 0.0120 0.849 0.0200 -2M7 CAC H15 SINGLE n 1.089 0.0100 0.988 0.0200 -2M7 OAP H16 SINGLE n 0.970 0.0120 0.849 0.0200 +2M7 CAB OAO SINGLE n 1.422 0.0100 1.422 0.0100 +2M7 CAC OAP SINGLE n 1.420 0.0118 1.420 0.0118 +2M7 CAB CAC SINGLE n 1.532 0.0111 1.532 0.0111 +2M7 CAA CAB SINGLE n 1.533 0.0123 1.533 0.0123 +2M7 CAA CAN SINGLE n 1.515 0.0165 1.515 0.0165 +2M7 CAD CAC SINGLE n 1.526 0.0137 1.526 0.0137 +2M7 CAD NAE SINGLE n 1.465 0.0161 1.465 0.0161 +2M7 CAF CAD SINGLE n 1.474 0.0100 1.474 0.0100 +2M7 NAE CAA SINGLE n 1.470 0.0127 1.470 0.0127 +2M7 CAG CAF TRIPLE n 1.195 0.0153 1.195 0.0153 +2M7 CAH CAG SINGLE n 1.428 0.0200 1.428 0.0200 +2M7 CAI CAH DOUBLE y 1.392 0.0124 1.392 0.0124 +2M7 CAI CAJ SINGLE y 1.383 0.0124 1.383 0.0124 +2M7 CAM CAH SINGLE y 1.392 0.0124 1.392 0.0124 +2M7 CAJ CAK DOUBLE y 1.376 0.0151 1.376 0.0151 +2M7 CAL CAM DOUBLE y 1.383 0.0124 1.383 0.0124 +2M7 CAK CAL SINGLE y 1.375 0.0170 1.375 0.0170 +2M7 CAI H1 SINGLE n 1.085 0.0150 0.943 0.0163 +2M7 CAJ H2 SINGLE n 1.085 0.0150 0.945 0.0183 +2M7 CAK H3 SINGLE n 1.085 0.0150 0.944 0.0170 +2M7 CAL H4 SINGLE n 1.085 0.0150 0.945 0.0183 +2M7 CAM H5 SINGLE n 1.085 0.0150 0.943 0.0163 +2M7 CAD H6 SINGLE n 1.092 0.0100 0.977 0.0100 +2M7 NAE H7 SINGLE n 1.018 0.0520 0.879 0.0200 +2M7 CAA H9 SINGLE n 1.092 0.0100 0.991 0.0163 +2M7 CAN H10 SINGLE n 1.092 0.0100 0.973 0.0102 +2M7 CAN H11 SINGLE n 1.092 0.0100 0.973 0.0102 +2M7 CAN H12 SINGLE n 1.092 0.0100 0.973 0.0102 +2M7 CAB H13 SINGLE n 1.092 0.0100 0.990 0.0188 +2M7 OAO H14 SINGLE n 0.972 0.0180 0.839 0.0200 +2M7 CAC H15 SINGLE n 1.092 0.0100 0.989 0.0200 +2M7 OAP H16 SINGLE n 0.972 0.0180 0.839 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -101,61 +138,62 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2M7 CAH CAI CAJ 120.307 1.50 -2M7 CAH CAI H1 119.875 1.50 -2M7 CAJ CAI H1 119.818 1.50 -2M7 CAI CAJ CAK 120.334 1.50 -2M7 CAI CAJ H2 119.787 1.50 -2M7 CAK CAJ H2 119.878 1.50 -2M7 CAJ CAK CAL 120.052 1.50 -2M7 CAJ CAK H3 119.974 1.50 -2M7 CAL CAK H3 119.974 1.50 -2M7 CAM CAL CAK 120.334 1.50 -2M7 CAM CAL H4 119.787 1.50 -2M7 CAK CAL H4 119.878 1.50 -2M7 CAH CAM CAL 120.307 1.50 -2M7 CAH CAM H5 119.875 1.50 -2M7 CAL CAM H5 119.818 1.50 -2M7 CAG CAH CAI 120.667 1.50 -2M7 CAG CAH CAM 120.667 1.50 -2M7 CAI CAH CAM 118.666 1.50 -2M7 CAF CAG CAH 176.836 2.09 -2M7 CAD CAF CAG 175.946 2.62 -2M7 CAC CAD NAE 103.104 2.01 -2M7 CAC CAD CAF 111.690 2.21 -2M7 CAC CAD H6 109.914 1.68 -2M7 NAE CAD CAF 112.395 3.00 -2M7 NAE CAD H6 110.535 1.50 -2M7 CAF CAD H6 108.916 2.10 -2M7 CAD NAE CAA 109.056 3.00 -2M7 CAD NAE H7 114.884 3.00 -2M7 CAA NAE H7 110.078 2.70 -2M7 CAB CAA CAN 116.281 2.92 -2M7 CAB CAA NAE 103.104 2.01 -2M7 CAB CAA H9 109.485 1.57 -2M7 CAN CAA NAE 111.633 2.37 -2M7 CAN CAA H9 109.109 1.50 -2M7 NAE CAA H9 108.836 1.79 -2M7 CAA CAN H10 109.537 1.50 -2M7 CAA CAN H11 109.537 1.50 -2M7 CAA CAN H12 109.537 1.50 -2M7 H10 CAN H11 109.421 1.50 -2M7 H10 CAN H12 109.421 1.50 -2M7 H11 CAN H12 109.421 1.50 -2M7 OAO CAB CAC 111.828 2.48 -2M7 OAO CAB CAA 111.549 2.36 -2M7 OAO CAB H13 110.147 1.64 -2M7 CAC CAB CAA 103.086 2.24 -2M7 CAC CAB H13 109.344 1.50 -2M7 CAA CAB H13 109.851 1.50 -2M7 CAB OAO H14 108.584 1.68 -2M7 OAP CAC CAB 111.828 2.48 -2M7 OAP CAC CAD 111.164 2.38 -2M7 OAP CAC H15 110.147 1.64 -2M7 CAB CAC CAD 104.443 2.26 -2M7 CAB CAC H15 109.344 1.50 -2M7 CAD CAC H15 110.518 1.74 -2M7 CAC OAP H16 108.584 1.68 +2M7 CAH CAI CAJ 120.207 1.50 +2M7 CAH CAI H1 119.917 1.50 +2M7 CAJ CAI H1 119.876 1.50 +2M7 CAI CAJ CAK 120.377 1.50 +2M7 CAI CAJ H2 119.757 1.50 +2M7 CAK CAJ H2 119.867 1.50 +2M7 CAJ CAK CAL 120.069 1.50 +2M7 CAJ CAK H3 119.966 1.50 +2M7 CAL CAK H3 119.966 1.50 +2M7 CAM CAL CAK 120.377 1.50 +2M7 CAM CAL H4 119.757 1.50 +2M7 CAK CAL H4 119.867 1.50 +2M7 CAH CAM CAL 120.207 1.50 +2M7 CAH CAM H5 119.917 1.50 +2M7 CAL CAM H5 119.876 1.50 +2M7 CAG CAH CAI 120.618 1.50 +2M7 CAG CAH CAM 120.618 1.50 +2M7 CAI CAH CAM 118.763 1.50 +2M7 CAF CAG CAH 180.000 3.00 +2M7 CAD CAF CAG 180.000 3.00 +2M7 CAC CAD NAE 103.539 3.00 +2M7 CAC CAD CAF 111.454 3.00 +2M7 CAC CAD H6 110.010 2.80 +2M7 NAE CAD CAF 110.487 1.50 +2M7 NAE CAD H6 110.462 1.67 +2M7 CAF CAD H6 109.578 1.50 +2M7 CAD NAE CAA 108.354 3.00 +2M7 CAD NAE H7 114.363 3.00 +2M7 CAA NAE H7 112.222 3.00 +2M7 CAB CAA CAN 116.198 3.00 +2M7 CAB CAA NAE 103.539 3.00 +2M7 CAB CAA H9 109.475 1.67 +2M7 CAN CAA NAE 110.874 1.50 +2M7 CAN CAA H9 109.027 1.85 +2M7 NAE CAA H9 109.010 2.86 +2M7 CAA CAN H10 109.563 1.50 +2M7 CAA CAN H11 109.563 1.50 +2M7 CAA CAN H12 109.563 1.50 +2M7 H10 CAN H11 109.384 1.50 +2M7 H10 CAN H12 109.384 1.50 +2M7 H11 CAN H12 109.384 1.50 +2M7 OAO CAB CAC 111.626 3.00 +2M7 OAO CAB CAA 111.517 3.00 +2M7 OAO CAB H13 110.154 2.50 +2M7 CAC CAB CAA 103.422 3.00 +2M7 CAC CAB H13 109.597 1.50 +2M7 CAA CAB H13 110.222 1.62 +2M7 CAB OAO H14 108.554 2.58 +2M7 OAP CAC CAB 111.626 3.00 +2M7 OAP CAC CAD 110.776 3.00 +2M7 OAP CAC H15 110.154 2.50 +2M7 CAB CAC CAD 104.595 3.00 +2M7 CAB CAC H15 109.597 1.50 +2M7 CAD CAC H15 110.510 3.00 +2M7 CAC OAP H16 108.554 2.58 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -166,22 +204,21 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2M7 const_21 CAH CAI CAJ CAK 0.000 10.0 2 -2M7 const_sp2_sp2_3 CAG CAH CAI CAJ 180.000 5.0 2 -2M7 sp3_sp3_40 CAB CAA CAN H10 180.000 10.0 3 -2M7 sp3_sp3_23 CAN CAA CAB OAO 60.000 10.0 3 -2M7 sp3_sp3_34 CAC CAB OAO H14 180.000 10.0 3 -2M7 sp3_sp3_14 OAO CAB CAC OAP -60.000 10.0 3 -2M7 sp3_sp3_37 CAB CAC OAP H16 180.000 10.0 3 -2M7 const_17 CAI CAJ CAK CAL 0.000 10.0 2 -2M7 const_13 CAJ CAK CAL CAM 0.000 10.0 2 -2M7 const_sp2_sp2_9 CAK CAL CAM CAH 0.000 5.0 2 -2M7 const_sp2_sp2_7 CAG CAH CAM CAL 180.000 5.0 2 -2M7 other_tor_2 CAF CAG CAH CAI 90.000 10.0 1 -2M7 other_tor_1 CAD CAF CAG CAH 180.000 10.0 1 -2M7 sp3_sp3_5 OAP CAC CAD CAF 60.000 10.0 3 -2M7 sp3_sp3_51 CAF CAD NAE CAA 60.000 10.0 3 -2M7 sp3_sp3_30 CAN CAA NAE CAD 180.000 10.0 3 +2M7 const_0 CAH CAI CAJ CAK 0.000 0.0 1 +2M7 const_1 CAG CAH CAI CAJ 180.000 0.0 1 +2M7 sp3_sp3_1 CAB CAA CAN H10 180.000 10.0 3 +2M7 sp3_sp3_2 CAN CAA CAB OAO 60.000 10.0 3 +2M7 sp3_sp3_3 CAC CAB OAO H14 180.000 10.0 3 +2M7 sp3_sp3_4 OAO CAB CAC OAP -60.000 10.0 3 +2M7 sp3_sp3_5 CAB CAC OAP H16 180.000 10.0 3 +2M7 const_2 CAI CAJ CAK CAL 0.000 0.0 1 +2M7 const_3 CAJ CAK CAL CAM 0.000 0.0 1 +2M7 const_4 CAK CAL CAM CAH 0.000 0.0 1 +2M7 const_5 CAG CAH CAM CAL 180.000 0.0 1 +2M7 sp3_sp3_6 OAP CAC CAD CAF 60.000 10.0 3 +2M7 sp3_sp3_7 CAF CAD NAE CAA 60.000 10.0 3 +2M7 sp3_sp3_8 CAN CAA NAE CAD 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -190,47 +227,67 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -2M7 chir_1 CAD NAE CAC CAF positive -2M7 chir_2 CAA NAE CAB CAN positive -2M7 chir_3 CAB OAO CAC CAA negative -2M7 chir_4 CAC OAP CAB CAD positive -2M7 chir_5 NAE CAD CAA H7 both +2M7 chir_1 CAD NAE CAC CAF positive +2M7 chir_2 CAA NAE CAB CAN positive +2M7 chir_3 CAB OAO CAC CAA negative +2M7 chir_4 CAC OAP CAB CAD positive +2M7 chir_5 NAE CAD CAA H7 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2M7 plan-1 CAG 0.020 -2M7 plan-1 CAH 0.020 -2M7 plan-1 CAI 0.020 -2M7 plan-1 CAJ 0.020 -2M7 plan-1 CAK 0.020 -2M7 plan-1 CAL 0.020 -2M7 plan-1 CAM 0.020 -2M7 plan-1 H1 0.020 -2M7 plan-1 H2 0.020 -2M7 plan-1 H3 0.020 -2M7 plan-1 H4 0.020 -2M7 plan-1 H5 0.020 +2M7 plan-1 CAG 0.020 +2M7 plan-1 CAH 0.020 +2M7 plan-1 CAI 0.020 +2M7 plan-1 CAJ 0.020 +2M7 plan-1 CAK 0.020 +2M7 plan-1 CAL 0.020 +2M7 plan-1 CAM 0.020 +2M7 plan-1 H1 0.020 +2M7 plan-1 H2 0.020 +2M7 plan-1 H3 0.020 +2M7 plan-1 H4 0.020 +2M7 plan-1 H5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2M7 ring-1 CAI YES +2M7 ring-1 CAJ YES +2M7 ring-1 CAK YES +2M7 ring-1 CAL YES +2M7 ring-1 CAM YES +2M7 ring-1 CAH YES +2M7 ring-2 CAD NO +2M7 ring-2 NAE NO +2M7 ring-2 CAA NO +2M7 ring-2 CAB NO +2M7 ring-2 CAC NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2M7 SMILES ACDLabs 12.01 C(#Cc1ccccc1)C2NC(C)C(O)C2O -2M7 InChI InChI 1.03 InChI=1S/C13H15NO2/c1-9-12(15)13(16)11(14-9)8-7-10-5-3-2-4-6-10/h2-6,9,11-16H,1H3/t9-,11-,12+,13-/m0/s1 -2M7 InChIKey InChI 1.03 RPIQJUPODSDSQH-SYEHKZFSSA-N -2M7 SMILES_CANONICAL CACTVS 3.385 C[C@@H]1N[C@@H](C#Cc2ccccc2)[C@H](O)[C@@H]1O -2M7 SMILES CACTVS 3.385 C[CH]1N[CH](C#Cc2ccccc2)[CH](O)[CH]1O -2M7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 C[C@H]1[C@H]([C@H]([C@@H](N1)C#Cc2ccccc2)O)O -2M7 SMILES "OpenEye OEToolkits" 1.9.2 CC1C(C(C(N1)C#Cc2ccccc2)O)O +2M7 SMILES ACDLabs 12.01 "C(#Cc1ccccc1)C2NC(C)C(O)C2O" +2M7 InChI InChI 1.03 "InChI=1S/C13H15NO2/c1-9-12(15)13(16)11(14-9)8-7-10-5-3-2-4-6-10/h2-6,9,11-16H,1H3/t9-,11-,12+,13-/m0/s1" +2M7 InChIKey InChI 1.03 RPIQJUPODSDSQH-SYEHKZFSSA-N +2M7 SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1N[C@@H](C#Cc2ccccc2)[C@H](O)[C@@H]1O" +2M7 SMILES CACTVS 3.385 "C[CH]1N[CH](C#Cc2ccccc2)[CH](O)[CH]1O" +2M7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H]1[C@H]([C@H]([C@@H](N1)C#Cc2ccccc2)O)O" +2M7 SMILES "OpenEye OEToolkits" 1.9.2 "CC1C(C(C(N1)C#Cc2ccccc2)O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2M7 acedrg 243 "dictionary generator" -2M7 acedrg_database 11 "data source" -2M7 rdkit 2017.03.2 "Chemoinformatics tool" -2M7 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2M7 acedrg 326 "dictionary generator" +2M7 acedrg_database 12 "data source" +2M7 rdkit 2023.03.3 "Chemoinformatics tool" +2M7 servalcat 0.4.120 'optimization tool' diff --git a/2/2N6.cif b/2/2N6.cif index 58561cd84..8f6591a95 100644 --- a/2/2N6.cif +++ b/2/2N6.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,101 +7,143 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2N6 2N6 4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile NON-POLYMER 35 21 . -# +2N6 2N6 "4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" NON-POLYMER 35 21 . + data_comp_2N6 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2N6 C19 C CH3 0 32.883 13.456 24.578 -2N6 C17 C CR6 0 33.719 12.241 24.247 -2N6 C16 C CR16 0 35.017 12.429 23.767 -2N6 C15 C CR6 0 35.849 11.367 23.437 -2N6 C18 C CH3 0 37.245 11.605 22.925 -2N6 C14 C CR16 0 35.352 10.080 23.594 -2N6 C13 C CR16 0 34.067 9.856 24.065 -2N6 C5 C CR6 0 33.232 10.924 24.397 -2N6 C4 C CR6 0 31.863 10.651 24.895 -2N6 C8 C CR56 0 30.696 10.876 24.144 -2N6 N1 N NRD6 0 31.762 10.145 26.147 -2N6 C2 C CR6 0 30.549 9.880 26.638 -2N6 S6 S S2 0 30.491 9.221 28.281 -2N6 C7 C CH3 0 30.443 7.428 28.510 -2N6 N3 N NRD6 0 29.380 10.051 26.029 -2N6 C9 C CR56 0 29.479 10.551 24.783 -2N6 N10 N NR5 0 28.452 10.829 23.929 -2N6 C11 C CR15 0 28.957 11.324 22.757 -2N6 C12 C CR5 0 30.334 11.368 22.850 -2N6 C20 C CSP 0 31.214 11.825 21.829 -2N6 N21 N NSP 0 31.961 12.194 21.037 -2N6 H1 H H 0 32.333 13.281 25.358 -2N6 H2 H H 0 32.313 13.673 23.823 -2N6 H3 H H 0 33.466 14.211 24.765 -2N6 H4 H H 0 35.343 13.309 23.665 -2N6 H5 H H 0 37.253 12.390 22.354 -2N6 H6 H H 0 37.540 10.833 22.414 -2N6 H7 H H 0 37.848 11.745 23.674 -2N6 H8 H H 0 35.900 9.344 23.375 -2N6 H9 H H 0 33.754 8.971 24.162 -2N6 H10 H H 0 31.268 7.041 28.178 -2N6 H11 H H 0 29.690 7.063 28.019 -2N6 H12 H H 0 30.345 7.227 29.454 -2N6 H13 H H 0 27.595 10.709 24.103 -2N6 H14 H H 0 28.431 11.584 22.021 +2N6 C19 C19 C CH3 0 -1.307 -0.558 -2.306 +2N6 C17 C17 C CR6 0 -1.634 0.133 -1.007 +2N6 C16 C16 C CR16 0 -2.909 0.674 -0.843 +2N6 C15 C15 C CR6 0 -3.303 1.325 0.315 +2N6 C18 C18 C CH3 0 -4.698 1.894 0.459 +2N6 C14 C14 C CR16 0 -2.375 1.432 1.335 +2N6 C13 C13 C CR16 0 -1.105 0.897 1.213 +2N6 C5 C5 C CR6 0 -0.687 0.278 0.031 +2N6 C4 C4 C CR6 0 0.692 -0.290 -0.029 +2N6 C8 C8 C CR56 0 1.325 -1.024 1.010 +2N6 N1 N1 N N20 0 1.424 0.073 -1.093 +2N6 C2 C2 C CR6 0 2.705 -0.362 -1.214 +2N6 S6 S6 S S2 0 3.617 0.066 -2.654 +2N6 C7 C7 C CH3 0 2.472 1.025 -3.648 +2N6 N3 N3 N N20 0 3.378 -1.085 -0.338 +2N6 C9 C9 C CR56 0 2.672 -1.406 0.760 +2N6 N10 N10 N NH1 0 3.141 -2.137 1.810 +2N6 C11 C11 C CR15 0 2.153 -2.260 2.742 +2N6 C12 C12 C CR5 0 1.020 -1.609 2.290 +2N6 C20 C20 C CSP 0 -0.180 -1.583 3.050 +2N6 N21 N21 N NSP 0 -1.146 -1.563 3.662 +2N6 H1 H1 H H 0 -0.742 0.018 -2.847 +2N6 H2 H2 H H 0 -2.123 -0.756 -2.797 +2N6 H3 H3 H H 0 -0.839 -1.391 -2.126 +2N6 H4 H4 H H 0 -3.534 0.591 -1.549 +2N6 H5 H5 H H 0 -5.036 2.163 -0.413 +2N6 H6 H6 H H 0 -4.679 2.669 1.046 +2N6 H7 H7 H H 0 -5.287 1.219 0.836 +2N6 H8 H8 H H 0 -2.618 1.871 2.135 +2N6 H9 H9 H H 0 -0.491 1.006 1.922 +2N6 H10 H10 H H 0 1.697 0.482 -3.861 +2N6 H11 H11 H H 0 2.910 1.300 -4.469 +2N6 H12 H12 H H 0 2.192 1.809 -3.151 +2N6 H13 H13 H H 0 3.960 -2.462 1.881 +2N6 H14 H14 H H 0 2.229 -2.716 3.558 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2N6 C19 C(C[6a]C[6a]2)(H)3 +2N6 C17 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CH3){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +2N6 C16 C[6a](C[6a]C[6a]C)2(H){1|H<1>,2|C<3>} +2N6 C15 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,1|C<4>,1|H<1>} +2N6 C18 C(C[6a]C[6a]2)(H)3 +2N6 C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +2N6 C13 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|C<4>} +2N6 C5 C[6a](C[6a]C[5a,6a]N[6a])(C[6a]C[6a]C)(C[6a]C[6a]H){2|H<1>,4|C<3>} +2N6 C4 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(N[6a]C[6a]){1|C<2>,1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|S<2>,3|C<3>} +2N6 C8 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]C){2|H<1>,3|C<3>} +2N6 N1 N[6a](C[6a]C[5a,6a]C[6a])(C[6a]N[6a]S){4|C<3>} +2N6 C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(SC){1|N<3>,2|C<3>} +2N6 S6 S(C[6a]N[6a]2)(CH3) +2N6 C7 C(SC[6a])(H)3 +2N6 N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]S){1|H<1>,3|C<3>} +2N6 C9 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<2>,1|C<3>,1|H<1>,1|N<2>,1|S<2>} +2N6 N10 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|C<2>,2|C<3>} +2N6 C11 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>} +2N6 C12 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN){1|C<3>,1|H<1>,2|N<2>} +2N6 C20 C(C[5a]C[5a,6a]C[5a])(N) +2N6 N21 N(CC[5a]) +2N6 H1 H(CC[6a]HH) +2N6 H2 H(CC[6a]HH) +2N6 H3 H(CC[6a]HH) +2N6 H4 H(C[6a]C[6a]2) +2N6 H5 H(CC[6a]HH) +2N6 H6 H(CC[6a]HH) +2N6 H7 H(CC[6a]HH) +2N6 H8 H(C[6a]C[6a]2) +2N6 H9 H(C[6a]C[6a]2) +2N6 H10 H(CHHS) +2N6 H11 H(CHHS) +2N6 H12 H(CHHS) +2N6 H13 H(N[5a]C[5a,6a]C[5a]) +2N6 H14 H(C[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2N6 C20 N21 TRIPLE n 1.149 0.0200 1.149 0.0200 -2N6 C12 C20 SINGLE n 1.423 0.0100 1.423 0.0100 -2N6 C11 C12 DOUBLE y 1.379 0.0200 1.379 0.0200 -2N6 N10 C11 SINGLE y 1.364 0.0124 1.364 0.0124 -2N6 C8 C12 SINGLE y 1.436 0.0137 1.436 0.0137 -2N6 C15 C18 SINGLE n 1.506 0.0200 1.506 0.0200 -2N6 C15 C14 DOUBLE y 1.387 0.0100 1.387 0.0100 -2N6 C16 C15 SINGLE y 1.385 0.0100 1.385 0.0100 -2N6 C14 C13 SINGLE y 1.384 0.0100 1.384 0.0100 -2N6 C9 N10 SINGLE y 1.363 0.0100 1.363 0.0100 -2N6 C17 C16 DOUBLE y 1.392 0.0100 1.392 0.0100 -2N6 C8 C9 DOUBLE y 1.413 0.0133 1.413 0.0133 -2N6 C4 C8 SINGLE y 1.403 0.0100 1.403 0.0100 -2N6 C13 C5 DOUBLE y 1.392 0.0100 1.392 0.0100 -2N6 C17 C5 SINGLE y 1.404 0.0100 1.404 0.0100 -2N6 C19 C17 SINGLE n 1.508 0.0100 1.508 0.0100 -2N6 C5 C4 SINGLE n 1.480 0.0100 1.480 0.0100 -2N6 N3 C9 SINGLE y 1.343 0.0100 1.343 0.0100 -2N6 C4 N1 DOUBLE y 1.349 0.0100 1.349 0.0100 -2N6 C2 N3 DOUBLE y 1.324 0.0100 1.324 0.0100 -2N6 N1 C2 SINGLE y 1.330 0.0100 1.330 0.0100 -2N6 C2 S6 SINGLE n 1.772 0.0127 1.772 0.0127 -2N6 S6 C7 SINGLE n 1.809 0.0191 1.809 0.0191 -2N6 C19 H1 SINGLE n 1.089 0.0100 0.971 0.0135 -2N6 C19 H2 SINGLE n 1.089 0.0100 0.971 0.0135 -2N6 C19 H3 SINGLE n 1.089 0.0100 0.971 0.0135 -2N6 C16 H4 SINGLE n 1.082 0.0130 0.944 0.0155 -2N6 C18 H5 SINGLE n 1.089 0.0100 0.971 0.0135 -2N6 C18 H6 SINGLE n 1.089 0.0100 0.971 0.0135 -2N6 C18 H7 SINGLE n 1.089 0.0100 0.971 0.0135 -2N6 C14 H8 SINGLE n 1.082 0.0130 0.943 0.0173 -2N6 C13 H9 SINGLE n 1.082 0.0130 0.944 0.0171 -2N6 C7 H10 SINGLE n 1.089 0.0100 0.970 0.0166 -2N6 C7 H11 SINGLE n 1.089 0.0100 0.970 0.0166 -2N6 C7 H12 SINGLE n 1.089 0.0100 0.970 0.0166 -2N6 N10 H13 SINGLE n 1.016 0.0100 0.883 0.0200 -2N6 C11 H14 SINGLE n 1.082 0.0130 0.941 0.0142 +2N6 C20 N21 TRIPLE n 1.143 0.0100 1.143 0.0100 +2N6 C12 C20 SINGLE n 1.421 0.0100 1.421 0.0100 +2N6 C11 C12 DOUBLE y 1.385 0.0142 1.385 0.0142 +2N6 N10 C11 SINGLE y 1.365 0.0124 1.365 0.0124 +2N6 C8 C12 SINGLE y 1.436 0.0100 1.436 0.0100 +2N6 C15 C18 SINGLE n 1.507 0.0200 1.507 0.0200 +2N6 C15 C14 DOUBLE y 1.385 0.0100 1.385 0.0100 +2N6 C16 C15 SINGLE y 1.386 0.0100 1.386 0.0100 +2N6 C14 C13 SINGLE y 1.385 0.0100 1.385 0.0100 +2N6 C9 N10 SINGLE y 1.363 0.0100 1.363 0.0100 +2N6 C17 C16 DOUBLE y 1.392 0.0100 1.392 0.0100 +2N6 C8 C9 DOUBLE y 1.419 0.0163 1.419 0.0163 +2N6 C4 C8 SINGLE y 1.405 0.0157 1.405 0.0157 +2N6 C13 C5 DOUBLE y 1.396 0.0100 1.396 0.0100 +2N6 C17 C5 SINGLE y 1.404 0.0100 1.404 0.0100 +2N6 C19 C17 SINGLE n 1.503 0.0100 1.503 0.0100 +2N6 C5 C4 SINGLE n 1.482 0.0110 1.482 0.0110 +2N6 N3 C9 SINGLE y 1.346 0.0100 1.346 0.0100 +2N6 C4 N1 DOUBLE y 1.338 0.0127 1.338 0.0127 +2N6 C2 N3 DOUBLE y 1.321 0.0100 1.321 0.0100 +2N6 N1 C2 SINGLE y 1.356 0.0119 1.356 0.0119 +2N6 C2 S6 SINGLE n 1.754 0.0100 1.754 0.0100 +2N6 S6 C7 SINGLE n 1.792 0.0100 1.792 0.0100 +2N6 C19 H1 SINGLE n 1.092 0.0100 0.972 0.0144 +2N6 C19 H2 SINGLE n 1.092 0.0100 0.972 0.0144 +2N6 C19 H3 SINGLE n 1.092 0.0100 0.972 0.0144 +2N6 C16 H4 SINGLE n 1.085 0.0150 0.947 0.0147 +2N6 C18 H5 SINGLE n 1.092 0.0100 0.972 0.0144 +2N6 C18 H6 SINGLE n 1.092 0.0100 0.972 0.0144 +2N6 C18 H7 SINGLE n 1.092 0.0100 0.972 0.0144 +2N6 C14 H8 SINGLE n 1.085 0.0150 0.944 0.0143 +2N6 C13 H9 SINGLE n 1.085 0.0150 0.944 0.0162 +2N6 C7 H10 SINGLE n 1.092 0.0100 0.970 0.0191 +2N6 C7 H11 SINGLE n 1.092 0.0100 0.970 0.0191 +2N6 C7 H12 SINGLE n 1.092 0.0100 0.970 0.0191 +2N6 N10 H13 SINGLE n 1.013 0.0120 0.884 0.0200 +2N6 C11 H14 SINGLE n 1.085 0.0150 0.938 0.0112 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -110,67 +151,68 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2N6 C17 C19 H1 109.524 1.50 -2N6 C17 C19 H2 109.524 1.50 -2N6 C17 C19 H3 109.524 1.50 -2N6 H1 C19 H2 109.348 1.50 -2N6 H1 C19 H3 109.348 1.50 -2N6 H2 C19 H3 109.348 1.50 -2N6 C16 C17 C5 119.169 1.50 -2N6 C16 C17 C19 119.666 1.50 -2N6 C5 C17 C19 121.165 1.50 -2N6 C15 C16 C17 122.042 1.50 -2N6 C15 C16 H4 118.966 1.50 -2N6 C17 C16 H4 118.992 1.50 -2N6 C18 C15 C14 121.161 1.50 -2N6 C18 C15 C16 121.127 1.50 -2N6 C14 C15 C16 117.711 1.50 -2N6 C15 C18 H5 109.567 1.50 -2N6 C15 C18 H6 109.567 1.50 -2N6 C15 C18 H7 109.567 1.50 -2N6 H5 C18 H6 109.348 1.50 -2N6 H5 C18 H7 109.348 1.50 -2N6 H6 C18 H7 109.348 1.50 -2N6 C15 C14 C13 121.334 1.50 -2N6 C15 C14 H8 119.244 1.50 -2N6 C13 C14 H8 119.422 1.50 -2N6 C14 C13 C5 120.656 1.50 -2N6 C14 C13 H9 119.622 1.50 -2N6 C5 C13 H9 119.722 1.50 -2N6 C13 C5 C17 119.088 1.50 -2N6 C13 C5 C4 120.447 1.50 -2N6 C17 C5 C4 120.465 1.50 -2N6 C8 C4 C5 123.696 1.50 -2N6 C8 C4 N1 119.598 1.50 -2N6 C5 C4 N1 116.706 1.50 -2N6 C12 C8 C9 106.895 1.50 -2N6 C12 C8 C4 136.377 2.71 -2N6 C9 C8 C4 116.728 1.50 -2N6 C4 N1 C2 118.283 1.50 -2N6 N3 C2 N1 126.818 1.50 -2N6 N3 C2 S6 116.591 3.00 -2N6 N1 C2 S6 116.591 3.00 -2N6 C2 S6 C7 120.000 3.00 -2N6 S6 C7 H10 109.066 1.50 -2N6 S6 C7 H11 109.066 1.50 -2N6 S6 C7 H12 109.066 1.50 -2N6 H10 C7 H11 109.472 1.50 -2N6 H10 C7 H12 109.472 1.50 -2N6 H11 C7 H12 109.472 1.50 -2N6 C9 N3 C2 113.531 1.50 -2N6 N10 C9 C8 108.519 1.50 -2N6 N10 C9 N3 126.439 1.65 -2N6 C8 C9 N3 125.042 1.50 -2N6 C11 N10 C9 108.440 1.50 -2N6 C11 N10 H13 125.658 1.67 -2N6 C9 N10 H13 125.902 1.50 -2N6 C12 C11 N10 107.990 1.50 -2N6 C12 C11 H14 127.323 1.50 -2N6 N10 C11 H14 124.687 1.50 -2N6 C20 C12 C11 125.196 2.24 -2N6 C20 C12 C8 126.649 1.50 -2N6 C11 C12 C8 108.156 1.50 -2N6 N21 C20 C12 178.257 1.50 +2N6 C17 C19 H1 109.532 1.50 +2N6 C17 C19 H2 109.532 1.50 +2N6 C17 C19 H3 109.532 1.50 +2N6 H1 C19 H2 109.334 1.91 +2N6 H1 C19 H3 109.334 1.91 +2N6 H2 C19 H3 109.334 1.91 +2N6 C16 C17 C5 119.124 1.50 +2N6 C16 C17 C19 119.642 1.50 +2N6 C5 C17 C19 121.234 1.50 +2N6 C15 C16 C17 122.038 1.50 +2N6 C15 C16 H4 118.981 1.50 +2N6 C17 C16 H4 118.981 1.50 +2N6 C18 C15 C14 121.138 1.75 +2N6 C18 C15 C16 121.105 1.50 +2N6 C14 C15 C16 117.757 1.50 +2N6 C15 C18 H5 109.565 1.50 +2N6 C15 C18 H6 109.565 1.50 +2N6 C15 C18 H7 109.565 1.50 +2N6 H5 C18 H6 109.334 1.91 +2N6 H5 C18 H7 109.334 1.91 +2N6 H6 C18 H7 109.334 1.91 +2N6 C15 C14 C13 121.358 1.50 +2N6 C15 C14 H8 119.230 1.50 +2N6 C13 C14 H8 119.412 1.50 +2N6 C14 C13 C5 120.653 1.50 +2N6 C14 C13 H9 119.633 1.50 +2N6 C5 C13 H9 119.714 1.50 +2N6 C13 C5 C17 119.071 1.50 +2N6 C13 C5 C4 120.225 2.34 +2N6 C17 C5 C4 120.704 3.00 +2N6 C8 C4 C5 123.674 1.50 +2N6 C8 C4 N1 119.644 1.50 +2N6 C5 C4 N1 116.682 1.50 +2N6 C12 C8 C9 107.354 3.00 +2N6 C12 C8 C4 135.905 3.00 +2N6 C9 C8 C4 116.741 1.50 +2N6 C4 N1 C2 118.247 1.50 +2N6 N3 C2 N1 126.784 1.50 +2N6 N3 C2 S6 118.040 3.00 +2N6 N1 C2 S6 115.176 3.00 +2N6 C2 S6 C7 102.310 1.50 +2N6 S6 C7 H10 109.433 1.50 +2N6 S6 C7 H11 109.433 1.50 +2N6 S6 C7 H12 109.433 1.50 +2N6 H10 C7 H11 109.504 1.50 +2N6 H10 C7 H12 109.504 1.50 +2N6 H11 C7 H12 109.504 1.50 +2N6 C9 N3 C2 113.583 1.50 +2N6 N10 C9 C8 108.442 1.50 +2N6 N10 C9 N3 126.557 2.85 +2N6 C8 C9 N3 125.001 1.50 +2N6 C11 N10 C9 108.460 1.50 +2N6 C11 N10 H13 126.012 1.50 +2N6 C9 N10 H13 125.520 1.50 +2N6 C12 C11 N10 107.994 3.00 +2N6 C12 C11 H14 126.356 3.00 +2N6 N10 C11 H14 125.650 1.50 +2N6 C20 C12 C11 125.466 3.00 +2N6 C20 C12 C8 126.776 3.00 +2N6 C11 C12 C8 107.757 1.50 +2N6 N21 C20 C12 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -181,78 +223,109 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2N6 sp2_sp3_7 C16 C17 C19 H1 150.000 10.0 6 -2N6 const_50 S6 C2 N1 C4 180.000 10.0 2 -2N6 sp2_sp2_5 N3 C2 S6 C7 180.000 5.0 2 -2N6 const_48 S6 C2 N3 C9 180.000 10.0 2 -2N6 sp3_sp3_2 H10 C7 S6 C2 -60.000 10.0 3 -2N6 const_46 N10 C9 N3 C2 180.000 10.0 2 -2N6 const_13 C8 C9 N10 C11 0.000 10.0 2 -2N6 const_sp2_sp2_9 C12 C11 N10 C9 0.000 5.0 2 -2N6 const_sp2_sp2_6 N10 C11 C12 C20 180.000 5.0 2 -2N6 other_tor_1 N21 C20 C12 C11 90.000 10.0 1 -2N6 const_18 C15 C16 C17 C19 180.000 10.0 2 -2N6 const_53 C19 C17 C5 C13 180.000 10.0 2 -2N6 const_23 C18 C15 C16 C17 180.000 10.0 2 -2N6 sp2_sp3_1 C14 C15 C18 H5 150.000 10.0 6 -2N6 const_26 C13 C14 C15 C18 180.000 10.0 2 -2N6 const_29 C5 C13 C14 C15 0.000 10.0 2 -2N6 const_33 C14 C13 C5 C17 0.000 10.0 2 -2N6 sp2_sp2_1 C8 C4 C5 C13 180.000 5.0 2 -2N6 const_55 C8 C4 N1 C2 0.000 10.0 2 -2N6 const_40 C5 C4 C8 C12 0.000 10.0 2 -2N6 const_41 C12 C8 C9 N10 0.000 10.0 2 -2N6 const_sp2_sp2_3 C20 C12 C8 C9 180.000 5.0 2 +2N6 sp2_sp3_1 C16 C17 C19 H1 150.000 20.0 6 +2N6 const_0 S6 C2 N1 C4 180.000 0.0 1 +2N6 sp2_sp2_1 N3 C2 S6 C7 180.000 5.0 2 +2N6 const_1 S6 C2 N3 C9 180.000 0.0 1 +2N6 sp2_sp3_2 H10 C7 S6 C2 -60.000 20.0 3 +2N6 const_2 N10 C9 N3 C2 180.000 0.0 1 +2N6 const_3 C8 C9 N10 C11 0.000 0.0 1 +2N6 const_4 C12 C11 N10 C9 0.000 0.0 1 +2N6 const_5 N10 C11 C12 C20 180.000 0.0 1 +2N6 const_6 C15 C16 C17 C19 180.000 0.0 1 +2N6 const_7 C19 C17 C5 C13 180.000 0.0 1 +2N6 const_8 C18 C15 C16 C17 180.000 0.0 1 +2N6 sp2_sp3_3 C14 C15 C18 H5 150.000 20.0 6 +2N6 const_9 C13 C14 C15 C18 180.000 0.0 1 +2N6 const_10 C5 C13 C14 C15 0.000 0.0 1 +2N6 const_11 C14 C13 C5 C17 0.000 0.0 1 +2N6 sp2_sp2_2 C8 C4 C5 C13 180.000 5.0 2 +2N6 const_12 C8 C4 N1 C2 0.000 0.0 1 +2N6 const_13 C5 C4 C8 C12 0.000 0.0 1 +2N6 const_14 C12 C8 C9 N10 0.000 0.0 1 +2N6 const_15 C20 C12 C8 C9 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2N6 plan-1 C11 0.020 -2N6 plan-1 C12 0.020 -2N6 plan-1 C2 0.020 -2N6 plan-1 C20 0.020 -2N6 plan-1 C4 0.020 -2N6 plan-1 C5 0.020 -2N6 plan-1 C8 0.020 -2N6 plan-1 C9 0.020 -2N6 plan-1 H13 0.020 -2N6 plan-1 H14 0.020 -2N6 plan-1 N1 0.020 -2N6 plan-1 N10 0.020 -2N6 plan-1 N3 0.020 -2N6 plan-1 S6 0.020 -2N6 plan-2 C13 0.020 -2N6 plan-2 C14 0.020 -2N6 plan-2 C15 0.020 -2N6 plan-2 C16 0.020 -2N6 plan-2 C17 0.020 -2N6 plan-2 C18 0.020 -2N6 plan-2 C19 0.020 -2N6 plan-2 C4 0.020 -2N6 plan-2 C5 0.020 -2N6 plan-2 H4 0.020 -2N6 plan-2 H8 0.020 -2N6 plan-2 H9 0.020 +2N6 plan-1 C12 0.020 +2N6 plan-1 C2 0.020 +2N6 plan-1 C4 0.020 +2N6 plan-1 C5 0.020 +2N6 plan-1 C8 0.020 +2N6 plan-1 C9 0.020 +2N6 plan-1 N1 0.020 +2N6 plan-1 N10 0.020 +2N6 plan-1 N3 0.020 +2N6 plan-1 S6 0.020 +2N6 plan-2 C11 0.020 +2N6 plan-2 C12 0.020 +2N6 plan-2 C20 0.020 +2N6 plan-2 C4 0.020 +2N6 plan-2 C8 0.020 +2N6 plan-2 C9 0.020 +2N6 plan-2 H13 0.020 +2N6 plan-2 H14 0.020 +2N6 plan-2 N10 0.020 +2N6 plan-2 N3 0.020 +2N6 plan-3 C13 0.020 +2N6 plan-3 C14 0.020 +2N6 plan-3 C15 0.020 +2N6 plan-3 C16 0.020 +2N6 plan-3 C17 0.020 +2N6 plan-3 C18 0.020 +2N6 plan-3 C19 0.020 +2N6 plan-3 C4 0.020 +2N6 plan-3 C5 0.020 +2N6 plan-3 H4 0.020 +2N6 plan-3 H8 0.020 +2N6 plan-3 H9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2N6 ring-1 C4 YES +2N6 ring-1 C8 YES +2N6 ring-1 N1 YES +2N6 ring-1 C2 YES +2N6 ring-1 N3 YES +2N6 ring-1 C9 YES +2N6 ring-2 C8 YES +2N6 ring-2 C9 YES +2N6 ring-2 N10 YES +2N6 ring-2 C11 YES +2N6 ring-2 C12 YES +2N6 ring-3 C17 YES +2N6 ring-3 C16 YES +2N6 ring-3 C15 YES +2N6 ring-3 C14 YES +2N6 ring-3 C13 YES +2N6 ring-3 C5 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2N6 SMILES ACDLabs 12.01 N#Cc2c1c(nc(nc1nc2)SC)c3ccc(cc3C)C -2N6 InChI InChI 1.03 InChI=1S/C16H14N4S/c1-9-4-5-12(10(2)6-9)14-13-11(7-17)8-18-15(13)20-16(19-14)21-3/h4-6,8H,1-3H3,(H,18,19,20) -2N6 InChIKey InChI 1.03 LXUVFEGNZXPXCA-UHFFFAOYSA-N -2N6 SMILES_CANONICAL CACTVS 3.370 CSc1nc2[nH]cc(C#N)c2c(n1)c3ccc(C)cc3C -2N6 SMILES CACTVS 3.370 CSc1nc2[nH]cc(C#N)c2c(n1)c3ccc(C)cc3C -2N6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 Cc1ccc(c(c1)C)c2c3c(c[nH]c3nc(n2)SC)C#N -2N6 SMILES "OpenEye OEToolkits" 1.7.6 Cc1ccc(c(c1)C)c2c3c(c[nH]c3nc(n2)SC)C#N +2N6 SMILES ACDLabs 12.01 "N#Cc2c1c(nc(nc1nc2)SC)c3ccc(cc3C)C" +2N6 InChI InChI 1.03 "InChI=1S/C16H14N4S/c1-9-4-5-12(10(2)6-9)14-13-11(7-17)8-18-15(13)20-16(19-14)21-3/h4-6,8H,1-3H3,(H,18,19,20)" +2N6 InChIKey InChI 1.03 LXUVFEGNZXPXCA-UHFFFAOYSA-N +2N6 SMILES_CANONICAL CACTVS 3.370 "CSc1nc2[nH]cc(C#N)c2c(n1)c3ccc(C)cc3C" +2N6 SMILES CACTVS 3.370 "CSc1nc2[nH]cc(C#N)c2c(n1)c3ccc(C)cc3C" +2N6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(c(c1)C)c2c3c(c[nH]c3nc(n2)SC)C#N" +2N6 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(c(c1)C)c2c3c(c[nH]c3nc(n2)SC)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2N6 acedrg 243 "dictionary generator" -2N6 acedrg_database 11 "data source" -2N6 rdkit 2017.03.2 "Chemoinformatics tool" -2N6 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2N6 acedrg 326 "dictionary generator" +2N6 acedrg_database 12 "data source" +2N6 rdkit 2023.03.3 "Chemoinformatics tool" +2N6 servalcat 0.4.120 'optimization tool' diff --git a/2/2NI.cif b/2/2NI.cif index dabb5f15d..f3cb0cf97 100644 --- a/2/2NI.cif +++ b/2/2NI.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,110 +7,157 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2NI 2NI "N-{2-[(4'-CYANO-1,1'-BIPHENYL-4-YL)OXY]ETHYL}-N'-HYDROXY-N-METHYLUREA" NON-POLYMER 40 23 . -# +2NI 2NI "N-{2-[(4'-CYANO-1,1'-BIPHENYL-4-YL)OXY]ETHYL}-N'-HYDROXY-N-METHYLUREA" NON-POLYMER 40 23 . + data_comp_2NI -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2NI C1 C CR16 0 -2.186 22.189 8.585 -2NI C2 C CR16 0 -2.589 23.391 9.149 -2NI C3 C CR6 0 -1.667 24.421 9.321 -2NI C4 C CR16 0 -0.351 24.237 8.908 -2NI C5 C CR16 0 0.036 23.030 8.343 -2NI C6 C CR6 0 -0.868 21.977 8.170 -2NI C7 C CR6 0 -0.448 20.688 7.559 -2NI C8 C CR16 0 0.727 20.045 7.958 -2NI C9 C CR16 0 1.122 18.846 7.389 -2NI C10 C CR6 0 0.342 18.261 6.399 -2NI C11 C CR16 0 -0.830 18.883 5.984 -2NI C12 C CR16 0 -1.214 20.082 6.560 -2NI C13 C CSP 0 0.747 17.013 5.803 -2NI N1 N NSP 0 1.072 16.034 5.296 -2NI O1 O O2 0 -1.998 25.638 9.862 -2NI C14 C CH2 0 -2.889 25.702 10.983 -2NI C15 C CH2 0 -2.812 27.094 11.568 -2NI N2 N N 0 -4.134 27.636 11.934 -2NI C16 C CH3 0 -4.731 27.061 13.139 -2NI C17 C C 0 -4.806 28.583 11.244 -2NI O2 O O 0 -5.684 29.234 11.845 -2NI N3 N NH1 0 -4.682 28.763 9.928 -2NI O3 O OH1 0 -4.094 27.832 9.080 -2NI H1 H H 0 -2.821 21.497 8.479 -2NI H2 H H 0 -3.483 23.503 9.419 -2NI H4 H H 0 0.277 24.929 9.016 -2NI H5 H H 0 0.935 22.919 8.072 -2NI H8 H H 0 1.266 20.438 8.634 -2NI H9 H H 0 1.916 18.432 7.676 -2NI H11 H H 0 -1.364 18.494 5.314 -2NI H12 H H 0 -2.016 20.499 6.271 -2NI H141 H H 0 -2.630 25.042 11.656 -2NI H142 H H 0 -3.802 25.507 10.694 -2NI H151 H H 0 -2.377 27.698 10.929 -2NI H152 H H 0 -2.251 27.065 12.373 -2NI H161 H H 0 -4.734 27.725 13.847 -2NI H162 H H 0 -4.220 26.287 13.428 -2NI H163 H H 0 -5.644 26.788 12.950 -2NI HN3 H H 0 -4.972 29.493 9.542 -2NI HO3 H H 0 -4.731 27.405 8.675 +2NI C1 C1 C CR16 0 2.222 0.185 1.270 +2NI C2 C2 C CR16 0 0.963 -0.297 1.585 +2NI C3 C3 C CR6 0 -0.079 -0.183 0.683 +2NI C4 C4 C CR16 0 0.167 0.426 -0.541 +2NI C5 C5 C CR16 0 1.429 0.906 -0.841 +2NI C6 C6 C CR6 0 2.504 0.823 0.054 +2NI C7 C7 C CR6 0 3.880 1.342 -0.291 +2NI C8 C8 C CR16 0 4.098 2.209 -1.372 +2NI C9 C9 C CR16 0 5.353 2.684 -1.698 +2NI C10 C10 C CR6 0 6.454 2.288 -0.961 +2NI C11 C11 C CR16 0 6.286 1.421 0.104 +2NI C12 C12 C CR16 0 5.025 0.954 0.422 +2NI C13 C13 C CSP 0 7.766 2.775 -1.301 +2NI N1 N1 N NSP 0 8.806 3.164 -1.571 +2NI O1 O1 O O 0 -1.277 -0.710 1.125 +2NI C14 C14 C CH2 0 -2.499 -0.680 0.375 +2NI C15 C15 C CH2 0 -3.630 -1.211 1.228 +2NI N2 N2 N NH0 0 -4.849 -1.450 0.445 +2NI C16 C16 C CH3 0 -5.120 -2.845 -0.000 +2NI C17 C17 C C 0 -5.749 -0.459 0.089 +2NI O2 O2 O O 0 -6.774 -0.740 -0.547 +2NI N3 N3 N NH1 0 -5.609 0.856 0.369 +2NI O3 O3 O OH1 0 -6.581 1.800 -0.053 +2NI H1 H1 H H 0 2.898 0.098 1.917 +2NI H2 H2 H H 0 0.815 -0.705 2.420 +2NI H4 H4 H H 0 -0.520 0.516 -1.176 +2NI H5 H5 H H 0 1.553 1.310 -1.680 +2NI H8 H8 H H 0 3.364 2.507 -1.889 +2NI H9 H9 H H 0 5.455 3.276 -2.425 +2NI H11 H11 H H 0 7.029 1.143 0.612 +2NI H12 H12 H H 0 4.943 0.362 1.154 +2NI H141 H141 H H 0 -2.408 -1.225 -0.429 +2NI H142 H142 H H 0 -2.699 0.236 0.103 +2NI H151 H151 H H 0 -3.827 -0.558 1.930 +2NI H152 H152 H H 0 -3.338 -2.037 1.666 +2NI H161 H161 H H 0 -4.402 -3.442 0.276 +2NI H162 H162 H H 0 -5.194 -2.864 -0.970 +2NI H163 H163 H H 0 -5.958 -3.150 0.390 +2NI HN3 HN3 H H 0 -4.932 1.203 0.812 +2NI HO3 HO3 H H 0 -7.258 1.677 0.481 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2NI C1 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +2NI C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +2NI C3 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +2NI C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +2NI C5 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +2NI C6 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +2NI C7 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +2NI C8 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +2NI C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +2NI C10 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +2NI C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +2NI C12 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +2NI C13 C(C[6a]C[6a]2)(N) +2NI N1 N(CC[6a]) +2NI O1 O(C[6a]C[6a]2)(CCHH) +2NI C14 C(OC[6a])(CHHN)(H)2 +2NI C15 C(CHHO)(NCC)(H)2 +2NI N2 N(CCHH)(CH3)(CNO) +2NI C16 C(NCC)(H)3 +2NI C17 C(NCC)(NHO)(O) +2NI O2 O(CNN) +2NI N3 N(CNO)(OH)(H) +2NI O3 O(NCH)(H) +2NI H1 H(C[6a]C[6a]2) +2NI H2 H(C[6a]C[6a]2) +2NI H4 H(C[6a]C[6a]2) +2NI H5 H(C[6a]C[6a]2) +2NI H8 H(C[6a]C[6a]2) +2NI H9 H(C[6a]C[6a]2) +2NI H11 H(C[6a]C[6a]2) +2NI H12 H(C[6a]C[6a]2) +2NI H141 H(CCHO) +2NI H142 H(CCHO) +2NI H151 H(CCHN) +2NI H152 H(CCHN) +2NI H161 H(CHHN) +2NI H162 H(CHHN) +2NI H163 H(CHHN) +2NI HN3 H(NCO) +2NI HO3 H(ON) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2NI C1 C2 DOUBLE y 1.384 0.0100 1.384 0.0100 -2NI C1 C6 SINGLE y 1.395 0.0100 1.395 0.0100 -2NI C2 C3 SINGLE y 1.386 0.0109 1.386 0.0109 -2NI C3 C4 DOUBLE y 1.386 0.0109 1.386 0.0109 -2NI C3 O1 SINGLE n 1.369 0.0106 1.369 0.0106 -2NI C4 C5 SINGLE y 1.384 0.0100 1.384 0.0100 -2NI C5 C6 DOUBLE y 1.395 0.0100 1.395 0.0100 -2NI C6 C7 SINGLE n 1.486 0.0100 1.486 0.0100 -2NI C7 C8 DOUBLE y 1.393 0.0100 1.393 0.0100 -2NI C7 C12 SINGLE y 1.393 0.0100 1.393 0.0100 -2NI C8 C9 SINGLE y 1.381 0.0100 1.381 0.0100 -2NI C9 C10 DOUBLE y 1.386 0.0109 1.386 0.0109 -2NI C10 C11 SINGLE y 1.386 0.0109 1.386 0.0109 -2NI C10 C13 SINGLE n 1.441 0.0112 1.441 0.0112 -2NI C11 C12 DOUBLE y 1.381 0.0100 1.381 0.0100 -2NI C13 N1 TRIPLE n 1.149 0.0200 1.149 0.0200 -2NI O1 C14 SINGLE n 1.430 0.0100 1.430 0.0100 -2NI C14 C15 SINGLE n 1.509 0.0100 1.509 0.0100 -2NI C15 N2 SINGLE n 1.467 0.0123 1.467 0.0123 -2NI N2 C16 SINGLE n 1.458 0.0101 1.458 0.0101 -2NI N2 C17 SINGLE n 1.332 0.0137 1.332 0.0137 -2NI C17 O2 DOUBLE n 1.243 0.0179 1.243 0.0179 -2NI C17 N3 SINGLE n 1.310 0.0200 1.310 0.0200 -2NI N3 O3 SINGLE n 1.389 0.0110 1.389 0.0110 -2NI C1 H1 SINGLE n 1.082 0.0130 0.945 0.0186 -2NI C2 H2 SINGLE n 1.082 0.0130 0.941 0.0179 -2NI C4 H4 SINGLE n 1.082 0.0130 0.941 0.0179 -2NI C5 H5 SINGLE n 1.082 0.0130 0.945 0.0186 -2NI C8 H8 SINGLE n 1.082 0.0130 0.949 0.0126 -2NI C9 H9 SINGLE n 1.082 0.0130 0.941 0.0168 -2NI C11 H11 SINGLE n 1.082 0.0130 0.941 0.0168 -2NI C12 H12 SINGLE n 1.082 0.0130 0.949 0.0126 -2NI C14 H141 SINGLE n 1.089 0.0100 0.977 0.0111 -2NI C14 H142 SINGLE n 1.089 0.0100 0.977 0.0111 -2NI C15 H151 SINGLE n 1.089 0.0100 0.982 0.0152 -2NI C15 H152 SINGLE n 1.089 0.0100 0.982 0.0152 -2NI C16 H161 SINGLE n 1.089 0.0100 0.971 0.0181 -2NI C16 H162 SINGLE n 1.089 0.0100 0.971 0.0181 -2NI C16 H163 SINGLE n 1.089 0.0100 0.971 0.0181 -2NI N3 HN3 SINGLE n 1.016 0.0100 0.875 0.0200 -2NI O3 HO3 SINGLE n 0.970 0.0120 0.867 0.0200 +2NI C1 C2 DOUBLE y 1.384 0.0100 1.384 0.0100 +2NI C1 C6 SINGLE y 1.394 0.0100 1.394 0.0100 +2NI C2 C3 SINGLE y 1.385 0.0121 1.385 0.0121 +2NI C3 C4 DOUBLE y 1.385 0.0121 1.385 0.0121 +2NI C3 O1 SINGLE n 1.372 0.0112 1.372 0.0112 +2NI C4 C5 SINGLE y 1.384 0.0100 1.384 0.0100 +2NI C5 C6 DOUBLE y 1.394 0.0100 1.394 0.0100 +2NI C6 C7 SINGLE n 1.486 0.0108 1.486 0.0108 +2NI C7 C8 DOUBLE y 1.394 0.0100 1.394 0.0100 +2NI C7 C12 SINGLE y 1.394 0.0100 1.394 0.0100 +2NI C8 C9 SINGLE y 1.381 0.0100 1.381 0.0100 +2NI C9 C10 DOUBLE y 1.388 0.0115 1.388 0.0115 +2NI C10 C11 SINGLE y 1.388 0.0115 1.388 0.0115 +2NI C10 C13 SINGLE n 1.440 0.0107 1.440 0.0107 +2NI C11 C12 DOUBLE y 1.381 0.0100 1.381 0.0100 +2NI C13 N1 TRIPLE n 1.143 0.0104 1.143 0.0104 +2NI O1 C14 SINGLE n 1.430 0.0110 1.430 0.0110 +2NI C14 C15 SINGLE n 1.508 0.0167 1.508 0.0167 +2NI C15 N2 SINGLE n 1.458 0.0100 1.458 0.0100 +2NI N2 C16 SINGLE n 1.450 0.0200 1.450 0.0200 +2NI N2 C17 SINGLE n 1.363 0.0129 1.363 0.0129 +2NI C17 O2 DOUBLE n 1.235 0.0100 1.235 0.0100 +2NI C17 N3 SINGLE n 1.331 0.0169 1.331 0.0169 +2NI N3 O3 SINGLE n 1.417 0.0100 1.417 0.0100 +2NI C1 H1 SINGLE n 1.085 0.0150 0.945 0.0190 +2NI C2 H2 SINGLE n 1.085 0.0150 0.941 0.0175 +2NI C4 H4 SINGLE n 1.085 0.0150 0.941 0.0175 +2NI C5 H5 SINGLE n 1.085 0.0150 0.945 0.0190 +2NI C8 H8 SINGLE n 1.085 0.0150 0.948 0.0146 +2NI C9 H9 SINGLE n 1.085 0.0150 0.943 0.0163 +2NI C11 H11 SINGLE n 1.085 0.0150 0.943 0.0163 +2NI C12 H12 SINGLE n 1.085 0.0150 0.948 0.0146 +2NI C14 H141 SINGLE n 1.092 0.0100 0.976 0.0132 +2NI C14 H142 SINGLE n 1.092 0.0100 0.976 0.0132 +2NI C15 H151 SINGLE n 1.092 0.0100 0.979 0.0152 +2NI C15 H152 SINGLE n 1.092 0.0100 0.979 0.0152 +2NI C16 H161 SINGLE n 1.092 0.0100 0.973 0.0189 +2NI C16 H162 SINGLE n 1.092 0.0100 0.973 0.0189 +2NI C16 H163 SINGLE n 1.092 0.0100 0.973 0.0189 +2NI N3 HN3 SINGLE n 1.013 0.0120 0.882 0.0181 +2NI O3 HO3 SINGLE n 0.972 0.0180 0.871 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -119,72 +165,73 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2NI C2 C1 C6 121.657 1.50 -2NI C2 C1 H1 119.028 1.50 -2NI C6 C1 H1 119.315 1.50 -2NI C1 C2 C3 119.689 1.50 -2NI C1 C2 H2 120.138 1.50 -2NI C3 C2 H2 120.173 1.50 -2NI C2 C3 C4 119.700 1.50 -2NI C2 C3 O1 120.154 3.00 -2NI C4 C3 O1 120.154 3.00 -2NI C3 C4 C5 119.689 1.50 -2NI C3 C4 H4 120.173 1.50 -2NI C5 C4 H4 120.138 1.50 -2NI C4 C5 C6 121.657 1.50 -2NI C4 C5 H5 119.028 1.50 -2NI C6 C5 H5 119.315 1.50 -2NI C1 C6 C5 117.601 1.50 -2NI C1 C6 C7 121.199 1.50 -2NI C5 C6 C7 121.199 1.50 -2NI C6 C7 C8 121.118 1.50 -2NI C6 C7 C12 121.118 1.50 -2NI C8 C7 C12 117.764 1.50 -2NI C7 C8 C9 121.265 1.50 -2NI C7 C8 H8 119.375 1.50 -2NI C9 C8 H8 119.360 1.50 -2NI C8 C9 C10 119.849 1.50 -2NI C8 C9 H9 119.770 1.50 -2NI C10 C9 H9 120.380 1.50 -2NI C9 C10 C11 120.007 1.50 -2NI C9 C10 C13 119.997 1.50 -2NI C11 C10 C13 119.997 1.50 -2NI C10 C11 C12 119.849 1.50 -2NI C10 C11 H11 120.380 1.50 -2NI C12 C11 H11 119.770 1.50 -2NI C7 C12 C11 121.265 1.50 -2NI C7 C12 H12 119.375 1.50 -2NI C11 C12 H12 119.360 1.50 -2NI C10 C13 N1 177.968 1.50 -2NI C3 O1 C14 118.195 1.50 -2NI O1 C14 C15 107.287 2.37 -2NI O1 C14 H141 110.215 1.50 -2NI O1 C14 H142 110.215 1.50 -2NI C15 C14 H141 110.227 1.50 -2NI C15 C14 H142 110.227 1.50 -2NI H141 C14 H142 108.672 1.50 -2NI C14 C15 N2 111.308 2.28 -2NI C14 C15 H151 109.032 1.50 -2NI C14 C15 H152 109.032 1.50 -2NI N2 C15 H151 108.976 1.50 -2NI N2 C15 H152 108.976 1.50 -2NI H151 C15 H152 107.851 1.50 -2NI C15 N2 C16 116.871 1.50 -2NI C15 N2 C17 121.238 3.00 -2NI C16 N2 C17 121.891 2.18 -2NI N2 C16 H161 109.523 1.50 -2NI N2 C16 H162 109.523 1.50 -2NI N2 C16 H163 109.523 1.50 -2NI H161 C16 H162 109.408 1.50 -2NI H161 C16 H163 109.408 1.50 -2NI H162 C16 H163 109.408 1.50 -2NI N2 C17 O2 121.001 1.74 -2NI N2 C17 N3 117.198 3.00 -2NI O2 C17 N3 121.801 1.53 -2NI C17 N3 O3 120.688 1.50 -2NI C17 N3 HN3 121.929 2.28 -2NI O3 N3 HN3 117.383 3.00 -2NI N3 O3 HO3 107.689 3.00 +2NI C2 C1 C6 121.642 1.50 +2NI C2 C1 H1 119.048 1.50 +2NI C6 C1 H1 119.309 1.50 +2NI C1 C2 C3 119.688 1.50 +2NI C1 C2 H2 120.149 1.50 +2NI C3 C2 H2 120.163 1.50 +2NI C2 C3 C4 119.712 1.50 +2NI C2 C3 O1 120.144 3.00 +2NI C4 C3 O1 120.144 3.00 +2NI C3 C4 C5 119.688 1.50 +2NI C3 C4 H4 120.163 1.50 +2NI C5 C4 H4 120.149 1.50 +2NI C4 C5 C6 121.642 1.50 +2NI C4 C5 H5 119.048 1.50 +2NI C6 C5 H5 119.309 1.50 +2NI C1 C6 C5 117.627 1.50 +2NI C1 C6 C7 121.186 1.50 +2NI C5 C6 C7 121.186 1.50 +2NI C6 C7 C8 121.079 1.50 +2NI C6 C7 C12 121.079 1.50 +2NI C8 C7 C12 117.843 1.50 +2NI C7 C8 C9 121.252 1.50 +2NI C7 C8 H8 119.386 1.50 +2NI C9 C8 H8 119.363 1.50 +2NI C8 C9 C10 119.806 1.50 +2NI C8 C9 H9 119.824 1.50 +2NI C10 C9 H9 120.370 1.50 +2NI C9 C10 C11 120.042 1.50 +2NI C9 C10 C13 119.979 1.50 +2NI C11 C10 C13 119.979 1.50 +2NI C10 C11 C12 119.806 1.50 +2NI C10 C11 H11 120.370 1.50 +2NI C12 C11 H11 119.824 1.50 +2NI C7 C12 C11 121.252 1.50 +2NI C7 C12 H12 119.386 1.50 +2NI C11 C12 H12 119.363 1.50 +2NI C10 C13 N1 180.000 3.00 +2NI C3 O1 C14 117.796 2.25 +2NI O1 C14 C15 107.867 3.00 +2NI O1 C14 H141 110.193 1.50 +2NI O1 C14 H142 110.193 1.50 +2NI C15 C14 H141 110.139 1.50 +2NI C15 C14 H142 110.139 1.50 +2NI H141 C14 H142 108.648 1.50 +2NI C14 C15 N2 111.258 3.00 +2NI C14 C15 H151 108.904 1.50 +2NI C14 C15 H152 108.904 1.50 +2NI N2 C15 H151 108.985 1.50 +2NI N2 C15 H152 108.985 1.50 +2NI H151 C15 H152 107.982 1.50 +2NI C15 N2 C16 117.135 1.50 +2NI C15 N2 C17 120.973 3.00 +2NI C16 N2 C17 121.892 3.00 +2NI N2 C16 H161 109.483 1.50 +2NI N2 C16 H162 109.483 1.50 +2NI N2 C16 H163 109.483 1.50 +2NI H161 C16 H162 109.430 1.62 +2NI H161 C16 H163 109.430 1.62 +2NI H162 C16 H163 109.430 1.62 +2NI N2 C17 O2 121.624 3.00 +2NI N2 C17 N3 118.033 3.00 +2NI O2 C17 N3 120.343 3.00 +2NI C17 N3 O3 120.514 1.50 +2NI C17 N3 HN3 122.075 3.00 +2NI O3 N3 HN3 117.410 3.00 +2NI N3 O3 HO3 104.844 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -195,87 +242,107 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2NI const_21 C6 C1 C2 C3 0.000 10.0 2 -2NI const_41 C2 C1 C6 C5 0.000 10.0 2 -2NI const_17 C10 C11 C12 C7 0.000 10.0 2 -2NI sp3_sp3_1 C15 C14 O1 C3 180.000 10.0 3 -2NI sp3_sp3_4 O1 C14 C15 N2 180.000 10.0 3 -2NI sp2_sp3_2 C16 N2 C15 C14 120.000 10.0 6 -2NI sp2_sp3_7 C15 N2 C16 H161 0.000 10.0 6 -2NI sp2_sp2_9 O2 C17 N2 C15 0.000 5.0 2 -2NI sp2_sp2_11 N2 C17 N3 O3 180.000 5.0 2 -2NI const_26 C1 C2 C3 O1 180.000 10.0 2 -2NI sp2_sp2_1 C2 C3 O1 C14 180.000 5.0 2 -2NI const_31 O1 C3 C4 C5 180.000 10.0 2 -2NI const_33 C3 C4 C5 C6 0.000 10.0 2 -2NI const_37 C4 C5 C6 C1 0.000 10.0 2 -2NI sp2_sp2_3 C1 C6 C7 C8 180.000 5.0 2 -2NI const_46 C11 C12 C7 C6 180.000 10.0 2 -2NI const_sp2_sp2_3 C6 C7 C8 C9 180.000 5.0 2 -2NI const_sp2_sp2_5 C7 C8 C9 C10 0.000 5.0 2 -2NI const_11 C13 C10 C9 C8 180.000 10.0 2 -2NI const_15 C13 C10 C11 C12 180.000 10.0 2 -2NI other_tor_1 N1 C13 C10 C9 90.000 10.0 1 +2NI const_0 C6 C1 C2 C3 0.000 0.0 1 +2NI const_1 C2 C1 C6 C5 0.000 0.0 1 +2NI const_2 C10 C11 C12 C7 0.000 0.0 1 +2NI sp2_sp3_1 C15 C14 O1 C3 180.000 20.0 3 +2NI sp3_sp3_1 O1 C14 C15 N2 180.000 10.0 3 +2NI sp2_sp3_2 C16 N2 C15 C14 120.000 20.0 6 +2NI sp2_sp3_3 C15 N2 C16 H161 0.000 20.0 6 +2NI sp2_sp2_1 O2 C17 N2 C15 0.000 5.0 2 +2NI sp2_sp2_2 N2 C17 N3 O3 180.000 5.0 2 +2NI const_3 C1 C2 C3 O1 180.000 0.0 1 +2NI sp2_sp2_3 C2 C3 O1 C14 180.000 5.0 2 +2NI const_4 O1 C3 C4 C5 180.000 0.0 1 +2NI const_5 C3 C4 C5 C6 0.000 0.0 1 +2NI const_6 C4 C5 C6 C1 0.000 0.0 1 +2NI sp2_sp2_4 C1 C6 C7 C8 180.000 5.0 2 +2NI const_7 C11 C12 C7 C6 180.000 0.0 1 +2NI const_8 C6 C7 C8 C9 180.000 0.0 1 +2NI const_9 C7 C8 C9 C10 0.000 0.0 1 +2NI const_10 C13 C10 C9 C8 180.000 0.0 1 +2NI const_11 C13 C10 C11 C12 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2NI plan-1 C1 0.020 -2NI plan-1 C2 0.020 -2NI plan-1 C3 0.020 -2NI plan-1 C4 0.020 -2NI plan-1 C5 0.020 -2NI plan-1 C6 0.020 -2NI plan-1 C7 0.020 -2NI plan-1 H1 0.020 -2NI plan-1 H2 0.020 -2NI plan-1 H4 0.020 -2NI plan-1 H5 0.020 -2NI plan-1 O1 0.020 -2NI plan-2 C10 0.020 -2NI plan-2 C11 0.020 -2NI plan-2 C12 0.020 -2NI plan-2 C13 0.020 -2NI plan-2 C6 0.020 -2NI plan-2 C7 0.020 -2NI plan-2 C8 0.020 -2NI plan-2 C9 0.020 -2NI plan-2 H11 0.020 -2NI plan-2 H12 0.020 -2NI plan-2 H8 0.020 -2NI plan-2 H9 0.020 -2NI plan-3 C15 0.020 -2NI plan-3 C16 0.020 -2NI plan-3 C17 0.020 -2NI plan-3 N2 0.020 -2NI plan-4 C17 0.020 -2NI plan-4 N2 0.020 -2NI plan-4 N3 0.020 -2NI plan-4 O2 0.020 -2NI plan-5 C17 0.020 -2NI plan-5 HN3 0.020 -2NI plan-5 N3 0.020 -2NI plan-5 O3 0.020 +2NI plan-1 C1 0.020 +2NI plan-1 C2 0.020 +2NI plan-1 C3 0.020 +2NI plan-1 C4 0.020 +2NI plan-1 C5 0.020 +2NI plan-1 C6 0.020 +2NI plan-1 C7 0.020 +2NI plan-1 H1 0.020 +2NI plan-1 H2 0.020 +2NI plan-1 H4 0.020 +2NI plan-1 H5 0.020 +2NI plan-1 O1 0.020 +2NI plan-2 C10 0.020 +2NI plan-2 C11 0.020 +2NI plan-2 C12 0.020 +2NI plan-2 C13 0.020 +2NI plan-2 C6 0.020 +2NI plan-2 C7 0.020 +2NI plan-2 C8 0.020 +2NI plan-2 C9 0.020 +2NI plan-2 H11 0.020 +2NI plan-2 H12 0.020 +2NI plan-2 H8 0.020 +2NI plan-2 H9 0.020 +2NI plan-3 C15 0.020 +2NI plan-3 C16 0.020 +2NI plan-3 C17 0.020 +2NI plan-3 N2 0.020 +2NI plan-4 C17 0.020 +2NI plan-4 N2 0.020 +2NI plan-4 N3 0.020 +2NI plan-4 O2 0.020 +2NI plan-5 C17 0.020 +2NI plan-5 HN3 0.020 +2NI plan-5 N3 0.020 +2NI plan-5 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2NI ring-1 C1 YES +2NI ring-1 C2 YES +2NI ring-1 C3 YES +2NI ring-1 C4 YES +2NI ring-1 C5 YES +2NI ring-1 C6 YES +2NI ring-2 C7 YES +2NI ring-2 C8 YES +2NI ring-2 C9 YES +2NI ring-2 C10 YES +2NI ring-2 C11 YES +2NI ring-2 C12 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2NI SMILES ACDLabs 10.04 N#Cc2ccc(c1ccc(OCCN(C(=O)NO)C)cc1)cc2 -2NI SMILES_CANONICAL CACTVS 3.341 CN(CCOc1ccc(cc1)c2ccc(cc2)C#N)C(=O)NO -2NI SMILES CACTVS 3.341 CN(CCOc1ccc(cc1)c2ccc(cc2)C#N)C(=O)NO -2NI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(CCOc1ccc(cc1)c2ccc(cc2)C#N)C(=O)NO -2NI SMILES "OpenEye OEToolkits" 1.5.0 CN(CCOc1ccc(cc1)c2ccc(cc2)C#N)C(=O)NO -2NI InChI InChI 1.03 InChI=1S/C17H17N3O3/c1-20(17(21)19-22)10-11-23-16-8-6-15(7-9-16)14-4-2-13(12-18)3-5-14/h2-9,22H,10-11H2,1H3,(H,19,21) -2NI InChIKey InChI 1.03 GVMUNGGWXRKCEU-UHFFFAOYSA-N +2NI SMILES ACDLabs 10.04 "N#Cc2ccc(c1ccc(OCCN(C(=O)NO)C)cc1)cc2" +2NI SMILES_CANONICAL CACTVS 3.341 "CN(CCOc1ccc(cc1)c2ccc(cc2)C#N)C(=O)NO" +2NI SMILES CACTVS 3.341 "CN(CCOc1ccc(cc1)c2ccc(cc2)C#N)C(=O)NO" +2NI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(CCOc1ccc(cc1)c2ccc(cc2)C#N)C(=O)NO" +2NI SMILES "OpenEye OEToolkits" 1.5.0 "CN(CCOc1ccc(cc1)c2ccc(cc2)C#N)C(=O)NO" +2NI InChI InChI 1.03 "InChI=1S/C17H17N3O3/c1-20(17(21)19-22)10-11-23-16-8-6-15(7-9-16)14-4-2-13(12-18)3-5-14/h2-9,22H,10-11H2,1H3,(H,19,21)" +2NI InChIKey InChI 1.03 GVMUNGGWXRKCEU-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2NI acedrg 243 "dictionary generator" -2NI acedrg_database 11 "data source" -2NI rdkit 2017.03.2 "Chemoinformatics tool" -2NI refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2NI acedrg 326 "dictionary generator" +2NI acedrg_database 12 "data source" +2NI rdkit 2023.03.3 "Chemoinformatics tool" +2NI servalcat 0.4.120 'optimization tool' diff --git a/2/2O7.cif b/2/2O7.cif index c0270cd8f..56851c840 100644 --- a/2/2O7.cif +++ b/2/2O7.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,118 +7,168 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2O7 2O7 7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carbonitrile NON-POLYMER 43 28 . -# +2O7 2O7 "7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carbonitrile" NON-POLYMER 43 28 . + data_comp_2O7 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2O7 C1 C CT 0 2.631 22.470 -5.057 -2O7 C3 C CH2 0 2.445 24.521 -3.782 -2O7 C9 C CH2 0 1.661 22.242 -3.884 -2O7 C12 C CR5 0 4.623 23.624 -4.645 -2O7 C13 C CR5 0 4.969 22.260 -4.936 -2O7 C14 C CR5 0 3.821 21.541 -5.044 -2O7 C15 C CSP 0 3.713 20.138 -5.138 -2O7 C20 C CR6 0 8.176 20.348 -4.452 -2O7 C21 C CR16 0 9.025 20.939 -5.377 -2O7 C24 C CR16 0 7.211 22.404 -6.020 -2O7 O28 O O 0 5.380 24.534 -4.372 -2O7 C32 C CR6 0 2.728 22.877 -7.635 -2O7 C33 C CR16 0 3.346 21.901 -8.425 -2O7 C35 C CR16 0 4.101 22.241 -9.520 -2O7 N2 N NT 0 3.256 23.762 -4.734 -2O7 C6 C CH2 0 1.226 23.634 -3.534 -2O7 N16 N NSP 0 3.640 18.992 -5.175 -2O7 C17 C CR6 0 6.366 21.800 -5.088 -2O7 C18 C CR16 0 6.866 20.764 -4.298 -2O7 C23 C CR6 0 8.517 21.970 -6.153 -2O7 CL26 CL CL 0 9.551 22.736 -7.325 -2O7 CL27 CL CL 0 8.777 19.051 -3.459 -2O7 C29 C CH2 0 1.900 22.494 -6.432 -2O7 C37 C CR6 0 4.263 23.577 -9.865 -2O7 C38 C CR16 0 3.661 24.568 -9.100 -2O7 C40 C CR16 0 2.901 24.217 -7.996 -2O7 C42 C CSP 0 5.054 23.934 -11.015 -2O7 N43 N NSP 0 5.719 24.205 -11.912 -2O7 H31 H H 0 2.938 24.678 -2.950 -2O7 H32 H H 0 2.178 25.384 -4.161 -2O7 H91 H H 0 2.109 21.814 -3.133 -2O7 H92 H H 0 0.905 21.694 -4.156 -2O7 H21 H H 0 9.916 20.649 -5.474 -2O7 H24 H H 0 6.890 23.102 -6.555 -2O7 H33 H H 0 3.241 20.992 -8.197 -2O7 H35 H H 0 4.507 21.566 -10.035 -2O7 H61 H H 0 0.481 23.891 -4.099 -2O7 H62 H H 0 0.952 23.662 -2.604 -2O7 H18 H H 0 6.312 20.350 -3.668 -2O7 H291 H H 0 1.149 23.121 -6.384 -2O7 H292 H H 0 1.520 21.609 -6.608 -2O7 H38 H H 0 3.766 25.475 -9.328 -2O7 H40 H H 0 2.492 24.891 -7.477 +2O7 C1 C1 C CT 0 2.567 22.455 -5.050 +2O7 C3 C3 C CH2 0 2.295 24.681 -4.087 +2O7 C9 C9 C CH2 0 1.605 22.351 -3.840 +2O7 C12 C12 C CR5 0 4.576 23.679 -4.868 +2O7 C13 C13 C CR5 0 4.960 22.292 -5.066 +2O7 C14 C14 C CR5 0 3.785 21.532 -4.997 +2O7 C15 C15 C CSP 0 3.599 20.130 -4.958 +2O7 C20 C20 C CR6 0 8.101 20.241 -4.634 +2O7 C21 C21 C CR16 0 9.056 20.992 -5.292 +2O7 C24 C24 C CR16 0 7.339 22.609 -5.802 +2O7 O28 O28 O O 0 5.290 24.664 -4.795 +2O7 C32 C32 C CR6 0 2.743 22.825 -7.658 +2O7 C33 C33 C CR16 0 3.368 21.864 -8.453 +2O7 C35 C35 C CR16 0 4.132 22.221 -9.536 +2O7 N2 N2 N NH0 0 3.220 23.710 -4.683 +2O7 C6 C6 C CH2 0 1.236 23.779 -3.449 +2O7 N16 N16 N NSP 0 3.449 19.001 -4.927 +2O7 C17 C17 C CR6 0 6.370 21.824 -5.172 +2O7 C18 C18 C CR16 0 6.786 20.644 -4.551 +2O7 C23 C23 C CR6 0 8.644 22.174 -5.876 +2O7 CL26 CL26 CL CL 0 9.815 23.150 -6.715 +2O7 CL27 CL27 CL CL 0 8.576 18.745 -3.884 +2O7 C29 C29 C CH2 0 1.901 22.426 -6.467 +2O7 C37 C37 C CR6 0 4.290 23.559 -9.858 +2O7 C38 C38 C CR16 0 3.679 24.534 -9.088 +2O7 C40 C40 C CR16 0 2.911 24.166 -7.999 +2O7 C42 C42 C CSP 0 5.090 23.936 -10.995 +2O7 N43 N43 N NSP 0 5.726 24.235 -11.896 +2O7 H31 H31 H H 0 1.901 25.264 -4.773 +2O7 H32 H32 H H 0 2.746 25.235 -3.413 +2O7 H91 H91 H H 0 2.042 21.904 -3.099 +2O7 H92 H92 H H 0 0.808 21.850 -4.077 +2O7 H21 H21 H H 0 9.954 20.708 -5.340 +2O7 H24 H24 H H 0 7.092 23.407 -6.224 +2O7 H33 H33 H H 0 3.265 20.950 -8.238 +2O7 H35 H35 H H 0 4.546 21.554 -10.058 +2O7 H61 H61 H H 0 0.344 24.011 -3.781 +2O7 H62 H62 H H 0 1.238 23.885 -2.475 +2O7 H18 H18 H H 0 6.165 20.110 -4.098 +2O7 H291 H291 H H 0 1.567 21.517 -6.623 +2O7 H292 H292 H H 0 1.117 23.015 -6.447 +2O7 H38 H38 H H 0 3.783 25.446 -9.303 +2O7 H40 H40 H H 0 2.496 24.831 -7.475 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2O7 C1 C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]C[5]C)(CC[6a]HH){1|C<3>,1|O<1>,4|H<1>} +2O7 C3 C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(H)2{1|C<4>,1|O<1>,2|C<3>,2|H<1>} +2O7 C9 C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]HH)(H)2{1|C<2>,2|C<3>,2|H<1>} +2O7 C12 C[5](N[5,5]C[5,5]C[5])(C[5]C[6a]C[5])(O){1|C<2>,2|C<3>,2|H<1>,3|C<4>} +2O7 C13 C[5](C[5]C[5,5]C)(C[5]N[5,5]O)(C[6a]C[6a]2){2|C<3>,2|H<1>,3|C<4>} +2O7 C14 C[5](C[5,5]N[5,5]C[5]C)(C[5]C[6a]C[5])(CN){1|O<1>,2|C<3>,2|C<4>,2|H<1>} +2O7 C15 C(C[5]C[5,5]C[5])(N) +2O7 C20 C[6a](C[6a]C[6a]H)2(Cl){1|Cl<1>,2|C<3>} +2O7 C21 C[6a](C[6a]C[6a]Cl)2(H){1|C<3>,2|H<1>} +2O7 C24 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]Cl)(H){2|H<1>,3|C<3>} +2O7 O28 O(C[5]N[5,5]C[5]) +2O7 C32 C[6a](C[6a]C[6a]H)2(CC[5,5]HH){1|C<3>,2|H<1>} +2O7 C33 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +2O7 C35 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +2O7 N2 N[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)(C[5]C[5]O){1|C<2>,1|C<3>,4|H<1>} +2O7 C6 C[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)(H)2{1|C<4>,2|C<3>} +2O7 N16 N(CC[5]) +2O7 C17 C[6a](C[6a]C[6a]H)2(C[5]C[5]2){2|Cl<1>,1|C<2>,1|C<3>,1|C<4>,1|N<3>,1|O<1>} +2O7 C18 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]Cl)(H){2|H<1>,3|C<3>} +2O7 C23 C[6a](C[6a]C[6a]H)2(Cl){1|Cl<1>,2|C<3>} +2O7 CL26 Cl(C[6a]C[6a]2) +2O7 CL27 Cl(C[6a]C[6a]2) +2O7 C29 C(C[5,5]N[5,5]C[5]2)(C[6a]C[6a]2)(H)2 +2O7 C37 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +2O7 C38 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +2O7 C40 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +2O7 C42 C(C[6a]C[6a]2)(N) +2O7 N43 N(CC[6a]) +2O7 H31 H(C[5]N[5,5]C[5]H) +2O7 H32 H(C[5]N[5,5]C[5]H) +2O7 H91 H(C[5]C[5,5]C[5]H) +2O7 H92 H(C[5]C[5,5]C[5]H) +2O7 H21 H(C[6a]C[6a]2) +2O7 H24 H(C[6a]C[6a]2) +2O7 H33 H(C[6a]C[6a]2) +2O7 H35 H(C[6a]C[6a]2) +2O7 H61 H(C[5]C[5]2H) +2O7 H62 H(C[5]C[5]2H) +2O7 H18 H(C[6a]C[6a]2) +2O7 H291 H(CC[5,5]C[6a]H) +2O7 H292 H(CC[5,5]C[6a]H) +2O7 H38 H(C[6a]C[6a]2) +2O7 H40 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2O7 C42 N43 TRIPLE n 1.149 0.0200 1.149 0.0200 -2O7 C37 C42 SINGLE n 1.441 0.0112 1.441 0.0112 -2O7 C35 C37 SINGLE y 1.386 0.0100 1.386 0.0100 -2O7 C37 C38 DOUBLE y 1.386 0.0100 1.386 0.0100 -2O7 C33 C35 DOUBLE y 1.369 0.0100 1.369 0.0100 -2O7 C38 C40 SINGLE y 1.383 0.0100 1.383 0.0100 -2O7 C32 C33 SINGLE y 1.395 0.0100 1.395 0.0100 -2O7 C32 C40 DOUBLE y 1.395 0.0100 1.395 0.0100 -2O7 C32 C29 SINGLE n 1.509 0.0100 1.509 0.0100 -2O7 C1 C29 SINGLE n 1.557 0.0100 1.557 0.0100 -2O7 C23 CL26 SINGLE n 1.740 0.0100 1.740 0.0100 -2O7 C24 C23 DOUBLE y 1.369 0.0200 1.369 0.0200 -2O7 C21 C23 SINGLE y 1.383 0.0100 1.383 0.0100 -2O7 C15 N16 TRIPLE n 1.149 0.0200 1.149 0.0200 -2O7 C24 C17 SINGLE y 1.392 0.0100 1.392 0.0100 -2O7 C14 C15 SINGLE n 1.410 0.0100 1.410 0.0100 -2O7 C20 C21 DOUBLE y 1.383 0.0100 1.383 0.0100 -2O7 C1 C14 SINGLE n 1.513 0.0190 1.513 0.0190 -2O7 C13 C14 DOUBLE n 1.348 0.0200 1.348 0.0200 -2O7 C13 C17 SINGLE n 1.478 0.0100 1.478 0.0100 -2O7 C17 C18 DOUBLE y 1.392 0.0100 1.392 0.0100 -2O7 C1 N2 SINGLE n 1.477 0.0136 1.477 0.0136 -2O7 C1 C9 SINGLE n 1.541 0.0145 1.541 0.0145 -2O7 C12 C13 SINGLE n 1.426 0.0200 1.426 0.0200 -2O7 C12 N2 SINGLE n 1.376 0.0200 1.376 0.0200 -2O7 C12 O28 DOUBLE n 1.215 0.0150 1.215 0.0150 -2O7 C3 N2 SINGLE n 1.461 0.0100 1.461 0.0100 -2O7 C20 C18 SINGLE y 1.369 0.0200 1.369 0.0200 -2O7 C20 CL27 SINGLE n 1.740 0.0100 1.740 0.0100 -2O7 C3 C6 SINGLE n 1.524 0.0162 1.524 0.0162 -2O7 C9 C6 SINGLE n 1.504 0.0200 1.504 0.0200 -2O7 C3 H31 SINGLE n 1.089 0.0100 0.980 0.0121 -2O7 C3 H32 SINGLE n 1.089 0.0100 0.980 0.0121 -2O7 C9 H91 SINGLE n 1.089 0.0100 0.973 0.0172 -2O7 C9 H92 SINGLE n 1.089 0.0100 0.973 0.0172 -2O7 C21 H21 SINGLE n 1.082 0.0130 0.942 0.0170 -2O7 C24 H24 SINGLE n 1.082 0.0130 0.936 0.0100 -2O7 C33 H33 SINGLE n 1.082 0.0130 0.943 0.0173 -2O7 C35 H35 SINGLE n 1.082 0.0130 0.941 0.0168 -2O7 C6 H61 SINGLE n 1.089 0.0100 0.970 0.0100 -2O7 C6 H62 SINGLE n 1.089 0.0100 0.970 0.0100 -2O7 C18 H18 SINGLE n 1.082 0.0130 0.936 0.0100 -2O7 C29 H291 SINGLE n 1.089 0.0100 0.979 0.0191 -2O7 C29 H292 SINGLE n 1.089 0.0100 0.979 0.0191 -2O7 C38 H38 SINGLE n 1.082 0.0130 0.941 0.0168 -2O7 C40 H40 SINGLE n 1.082 0.0130 0.943 0.0173 +2O7 C42 N43 TRIPLE n 1.143 0.0104 1.143 0.0104 +2O7 C37 C42 SINGLE n 1.440 0.0107 1.440 0.0107 +2O7 C35 C37 SINGLE y 1.386 0.0113 1.386 0.0113 +2O7 C37 C38 DOUBLE y 1.386 0.0113 1.386 0.0113 +2O7 C33 C35 DOUBLE y 1.372 0.0100 1.372 0.0100 +2O7 C38 C40 SINGLE y 1.382 0.0100 1.382 0.0100 +2O7 C32 C33 SINGLE y 1.393 0.0100 1.393 0.0100 +2O7 C32 C40 DOUBLE y 1.393 0.0100 1.393 0.0100 +2O7 C32 C29 SINGLE n 1.508 0.0100 1.508 0.0100 +2O7 C1 C29 SINGLE n 1.548 0.0159 1.548 0.0159 +2O7 C23 CL26 SINGLE n 1.740 0.0100 1.740 0.0100 +2O7 C24 C23 DOUBLE y 1.378 0.0100 1.378 0.0100 +2O7 C21 C23 SINGLE y 1.383 0.0111 1.383 0.0111 +2O7 C15 N16 TRIPLE n 1.140 0.0100 1.140 0.0100 +2O7 C24 C17 SINGLE y 1.393 0.0104 1.393 0.0104 +2O7 C14 C15 SINGLE n 1.411 0.0116 1.411 0.0116 +2O7 C20 C21 DOUBLE y 1.383 0.0111 1.383 0.0111 +2O7 C1 C14 SINGLE n 1.530 0.0100 1.530 0.0100 +2O7 C13 C14 DOUBLE n 1.361 0.0200 1.361 0.0200 +2O7 C13 C17 SINGLE n 1.474 0.0120 1.474 0.0120 +2O7 C17 C18 DOUBLE y 1.393 0.0104 1.393 0.0104 +2O7 C1 N2 SINGLE n 1.474 0.0132 1.474 0.0132 +2O7 C1 C9 SINGLE n 1.540 0.0130 1.540 0.0130 +2O7 C12 C13 SINGLE n 1.409 0.0200 1.409 0.0200 +2O7 C12 N2 SINGLE n 1.370 0.0200 1.370 0.0200 +2O7 C12 O28 DOUBLE n 1.217 0.0148 1.217 0.0148 +2O7 C3 N2 SINGLE n 1.468 0.0109 1.468 0.0109 +2O7 C20 C18 SINGLE y 1.378 0.0100 1.378 0.0100 +2O7 C20 CL27 SINGLE n 1.740 0.0100 1.740 0.0100 +2O7 C3 C6 SINGLE n 1.529 0.0161 1.529 0.0161 +2O7 C9 C6 SINGLE n 1.521 0.0100 1.521 0.0100 +2O7 C3 H31 SINGLE n 1.092 0.0100 0.982 0.0108 +2O7 C3 H32 SINGLE n 1.092 0.0100 0.982 0.0108 +2O7 C9 H91 SINGLE n 1.092 0.0100 0.970 0.0100 +2O7 C9 H92 SINGLE n 1.092 0.0100 0.970 0.0100 +2O7 C21 H21 SINGLE n 1.085 0.0150 0.942 0.0179 +2O7 C24 H24 SINGLE n 1.085 0.0150 0.937 0.0100 +2O7 C33 H33 SINGLE n 1.085 0.0150 0.944 0.0143 +2O7 C35 H35 SINGLE n 1.085 0.0150 0.943 0.0163 +2O7 C6 H61 SINGLE n 1.092 0.0100 0.980 0.0200 +2O7 C6 H62 SINGLE n 1.092 0.0100 0.980 0.0200 +2O7 C18 H18 SINGLE n 1.085 0.0150 0.937 0.0100 +2O7 C29 H291 SINGLE n 1.092 0.0100 0.980 0.0183 +2O7 C29 H292 SINGLE n 1.092 0.0100 0.980 0.0183 +2O7 C38 H38 SINGLE n 1.085 0.0150 0.943 0.0163 +2O7 C40 H40 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -127,86 +176,87 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2O7 C29 C1 C14 112.248 3.00 -2O7 C29 C1 N2 112.134 2.01 -2O7 C29 C1 C9 113.078 2.77 -2O7 C14 C1 N2 103.552 1.76 -2O7 C14 C1 C9 112.776 3.00 -2O7 N2 C1 C9 104.544 2.17 -2O7 N2 C3 C6 103.357 1.50 -2O7 N2 C3 H31 110.942 1.50 -2O7 N2 C3 H32 110.942 1.50 -2O7 C6 C3 H31 111.019 1.50 -2O7 C6 C3 H32 111.019 1.50 -2O7 H31 C3 H32 109.037 1.50 -2O7 C1 C9 C6 103.933 1.82 -2O7 C1 C9 H91 110.981 1.50 -2O7 C1 C9 H92 110.981 1.50 -2O7 C6 C9 H91 111.152 1.50 -2O7 C6 C9 H92 111.152 1.50 -2O7 H91 C9 H92 108.960 1.50 -2O7 C13 C12 N2 107.889 2.81 -2O7 C13 C12 O28 127.734 1.62 -2O7 N2 C12 O28 124.377 1.66 -2O7 C14 C13 C17 128.846 2.75 -2O7 C14 C13 C12 105.985 3.00 -2O7 C17 C13 C12 125.168 3.00 -2O7 C15 C14 C1 123.985 2.62 -2O7 C15 C14 C13 125.685 2.87 -2O7 C1 C14 C13 110.330 2.44 -2O7 N16 C15 C14 177.845 1.50 -2O7 C21 C20 C18 121.604 1.50 -2O7 C21 C20 CL27 119.172 1.50 -2O7 C18 C20 CL27 119.224 1.50 -2O7 C23 C21 C20 117.498 1.50 -2O7 C23 C21 H21 121.251 1.50 -2O7 C20 C21 H21 121.251 1.50 -2O7 C23 C24 C17 120.114 1.50 -2O7 C23 C24 H24 120.134 1.50 -2O7 C17 C24 H24 119.752 1.50 -2O7 C33 C32 C40 117.752 1.50 -2O7 C33 C32 C29 121.124 1.50 -2O7 C40 C32 C29 121.124 1.50 -2O7 C35 C33 C32 121.038 1.50 -2O7 C35 C33 H33 119.661 1.50 -2O7 C32 C33 H33 119.301 1.50 -2O7 C37 C35 C33 119.967 1.50 -2O7 C37 C35 H35 120.279 1.50 -2O7 C33 C35 H35 119.754 1.50 -2O7 C1 N2 C12 112.458 2.29 -2O7 C1 N2 C3 108.987 2.83 -2O7 C12 N2 C3 124.013 3.00 -2O7 C3 C6 C9 104.800 1.98 -2O7 C3 C6 H61 110.664 2.37 -2O7 C3 C6 H62 110.664 2.37 -2O7 C9 C6 H61 108.246 3.00 -2O7 C9 C6 H62 108.246 3.00 -2O7 H61 C6 H62 108.234 3.00 -2O7 C24 C17 C13 120.467 1.50 -2O7 C24 C17 C18 119.066 1.50 -2O7 C13 C17 C18 120.467 1.50 -2O7 C17 C18 C20 120.114 1.50 -2O7 C17 C18 H18 119.752 1.50 -2O7 C20 C18 H18 120.134 1.50 -2O7 CL26 C23 C24 119.224 1.50 -2O7 CL26 C23 C21 119.172 1.50 -2O7 C24 C23 C21 121.604 1.50 -2O7 C32 C29 C1 116.994 2.77 -2O7 C32 C29 H291 107.779 1.50 -2O7 C32 C29 H292 107.779 1.50 -2O7 C1 C29 H291 109.454 1.50 -2O7 C1 C29 H292 109.454 1.50 -2O7 H291 C29 H292 107.197 1.50 -2O7 C42 C37 C35 119.882 1.50 -2O7 C42 C37 C38 119.882 1.50 -2O7 C35 C37 C38 120.237 1.50 -2O7 C37 C38 C40 119.967 1.50 -2O7 C37 C38 H38 120.279 1.50 -2O7 C40 C38 H38 119.754 1.50 -2O7 C38 C40 C32 121.038 1.50 -2O7 C38 C40 H40 119.661 1.50 -2O7 C32 C40 H40 119.301 1.50 -2O7 N43 C42 C37 177.968 1.50 +2O7 C29 C1 C14 112.374 3.00 +2O7 C29 C1 N2 111.740 3.00 +2O7 C29 C1 C9 112.703 3.00 +2O7 C14 C1 N2 102.551 1.62 +2O7 C14 C1 C9 112.617 3.00 +2O7 N2 C1 C9 102.733 3.00 +2O7 N2 C3 C6 103.430 1.50 +2O7 N2 C3 H31 110.979 1.50 +2O7 N2 C3 H32 110.979 1.50 +2O7 C6 C3 H31 111.073 1.50 +2O7 C6 C3 H32 111.073 1.50 +2O7 H31 C3 H32 108.941 1.50 +2O7 C1 C9 C6 103.864 3.00 +2O7 C1 C9 H91 111.002 1.50 +2O7 C1 C9 H92 111.002 1.50 +2O7 C6 C9 H91 110.988 1.50 +2O7 C6 C9 H92 110.988 1.50 +2O7 H91 C9 H92 109.312 1.50 +2O7 C13 C12 N2 106.747 1.50 +2O7 C13 C12 O28 128.473 2.90 +2O7 N2 C12 O28 124.780 1.50 +2O7 C14 C13 C17 128.766 3.00 +2O7 C14 C13 C12 105.421 3.00 +2O7 C17 C13 C12 125.813 3.00 +2O7 C15 C14 C1 122.687 3.00 +2O7 C15 C14 C13 127.176 3.00 +2O7 C1 C14 C13 110.136 3.00 +2O7 N16 C15 C14 180.000 3.00 +2O7 C21 C20 C18 121.847 1.50 +2O7 C21 C20 CL27 118.976 1.50 +2O7 C18 C20 CL27 119.177 1.50 +2O7 C23 C21 C20 117.481 1.50 +2O7 C23 C21 H21 121.260 1.50 +2O7 C20 C21 H21 121.260 1.50 +2O7 C23 C24 C17 119.818 1.50 +2O7 C23 C24 H24 120.234 1.50 +2O7 C17 C24 H24 119.948 1.50 +2O7 C33 C32 C40 118.020 1.50 +2O7 C33 C32 C29 120.991 1.50 +2O7 C40 C32 C29 120.991 1.50 +2O7 C35 C33 C32 120.998 1.50 +2O7 C35 C33 H33 119.676 1.50 +2O7 C32 C33 H33 119.325 1.50 +2O7 C37 C35 C33 119.886 1.50 +2O7 C37 C35 H35 120.296 1.50 +2O7 C33 C35 H35 119.819 1.50 +2O7 C1 N2 C12 115.926 3.00 +2O7 C1 N2 C3 114.074 3.00 +2O7 C12 N2 C3 130.001 3.00 +2O7 C3 C6 C9 104.808 3.00 +2O7 C3 C6 H61 110.694 1.50 +2O7 C3 C6 H62 110.694 1.50 +2O7 C9 C6 H61 111.100 1.50 +2O7 C9 C6 H62 111.100 1.50 +2O7 H61 C6 H62 108.841 2.20 +2O7 C24 C17 C13 120.405 1.50 +2O7 C24 C17 C18 119.189 1.50 +2O7 C13 C17 C18 120.405 1.50 +2O7 C17 C18 C20 119.818 1.50 +2O7 C17 C18 H18 119.948 1.50 +2O7 C20 C18 H18 120.234 1.50 +2O7 CL26 C23 C24 119.177 1.50 +2O7 CL26 C23 C21 118.976 1.50 +2O7 C24 C23 C21 121.847 1.50 +2O7 C32 C29 C1 116.154 3.00 +2O7 C32 C29 H291 108.127 1.50 +2O7 C32 C29 H292 108.127 1.50 +2O7 C1 C29 H291 108.347 1.50 +2O7 C1 C29 H292 108.347 1.50 +2O7 H291 C29 H292 107.242 1.50 +2O7 C42 C37 C35 119.895 1.50 +2O7 C42 C37 C38 119.895 1.50 +2O7 C35 C37 C38 120.210 1.50 +2O7 C37 C38 C40 119.886 1.50 +2O7 C37 C38 H38 120.296 1.50 +2O7 C40 C38 H38 119.819 1.50 +2O7 C38 C40 C32 120.998 1.50 +2O7 C38 C40 H40 119.676 1.50 +2O7 C32 C40 H40 119.325 1.50 +2O7 N43 C42 C37 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -217,32 +267,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2O7 sp2_sp3_8 C12 N2 C1 C29 120.000 10.0 6 -2O7 sp3_sp3_31 C29 C1 C9 C6 60.000 10.0 3 -2O7 sp3_sp3_19 C14 C1 C29 C32 180.000 10.0 3 -2O7 sp2_sp3_5 C15 C14 C1 C29 -60.000 10.0 6 -2O7 const_23 C29 C32 C33 C35 180.000 10.0 2 -2O7 sp2_sp3_20 C33 C32 C29 C1 -90.000 10.0 6 -2O7 const_43 C29 C32 C40 C38 180.000 10.0 2 -2O7 const_25 C32 C33 C35 C37 0.000 10.0 2 -2O7 const_30 C33 C35 C37 C42 180.000 10.0 2 -2O7 const_17 C24 C17 C18 C20 0.000 10.0 2 -2O7 sp2_sp3_13 C1 N2 C3 C6 0.000 10.0 6 -2O7 sp3_sp3_1 N2 C3 C6 C9 60.000 10.0 3 -2O7 const_35 C42 C37 C38 C40 180.000 10.0 2 -2O7 other_tor_1 N43 C42 C37 C35 90.000 10.0 1 -2O7 const_37 C37 C38 C40 C32 0.000 10.0 2 -2O7 sp3_sp3_10 C3 C6 C9 C1 -60.000 10.0 3 -2O7 sp2_sp2_11 O28 C12 N2 C1 180.000 5.0 2 -2O7 sp2_sp2_7 O28 C12 C13 C14 180.000 5.0 2 -2O7 sp2_sp2_13 C14 C13 C17 C24 180.000 5.0 2 -2O7 sp2_sp2_4 C17 C13 C14 C15 0.000 5.0 2 -2O7 other_tor_3 N16 C15 C14 C1 90.000 10.0 1 -2O7 const_46 C17 C18 C20 CL27 180.000 10.0 2 -2O7 const_sp2_sp2_3 CL27 C20 C21 C23 180.000 5.0 2 -2O7 const_sp2_sp2_6 C20 C21 C23 CL26 180.000 5.0 2 -2O7 const_15 C13 C17 C24 C23 180.000 10.0 2 -2O7 const_11 CL26 C23 C24 C17 180.000 10.0 2 +2O7 sp2_sp3_1 C12 N2 C1 C29 120.000 20.0 6 +2O7 sp3_sp3_1 C29 C1 C9 C6 60.000 10.0 3 +2O7 sp3_sp3_2 C14 C1 C29 C32 180.000 10.0 3 +2O7 sp2_sp3_2 C15 C14 C1 C29 -60.000 20.0 6 +2O7 const_0 C29 C32 C33 C35 180.000 0.0 1 +2O7 sp2_sp3_3 C33 C32 C29 C1 -90.000 20.0 6 +2O7 const_1 C29 C32 C40 C38 180.000 0.0 1 +2O7 const_2 C32 C33 C35 C37 0.000 0.0 1 +2O7 const_3 C33 C35 C37 C42 180.000 0.0 1 +2O7 const_4 C24 C17 C18 C20 0.000 0.0 1 +2O7 sp2_sp3_4 C1 N2 C3 C6 0.000 20.0 6 +2O7 sp3_sp3_3 N2 C3 C6 C9 60.000 10.0 3 +2O7 const_5 C42 C37 C38 C40 180.000 0.0 1 +2O7 const_6 C37 C38 C40 C32 0.000 0.0 1 +2O7 sp3_sp3_4 C3 C6 C9 C1 -60.000 10.0 3 +2O7 sp2_sp2_1 O28 C12 N2 C1 180.000 5.0 1 +2O7 sp2_sp2_2 O28 C12 C13 C14 180.000 5.0 1 +2O7 sp2_sp2_3 C14 C13 C17 C24 180.000 5.0 2 +2O7 sp2_sp2_4 C17 C13 C14 C15 0.000 5.0 1 +2O7 const_7 C17 C18 C20 CL27 180.000 0.0 1 +2O7 const_8 CL27 C20 C21 C23 180.000 0.0 1 +2O7 const_9 C20 C21 C23 CL26 180.000 0.0 1 +2O7 const_10 C13 C17 C24 C23 180.000 0.0 1 +2O7 const_11 CL26 C23 C24 C17 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -251,67 +300,102 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -2O7 chir_1 C1 N2 C14 C29 positive +2O7 chir_1 C1 N2 C14 C29 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2O7 plan-1 C29 0.020 -2O7 plan-1 C32 0.020 -2O7 plan-1 C33 0.020 -2O7 plan-1 C35 0.020 -2O7 plan-1 C37 0.020 -2O7 plan-1 C38 0.020 -2O7 plan-1 C40 0.020 -2O7 plan-1 C42 0.020 -2O7 plan-1 H33 0.020 -2O7 plan-1 H35 0.020 -2O7 plan-1 H38 0.020 -2O7 plan-1 H40 0.020 -2O7 plan-2 C13 0.020 -2O7 plan-2 C17 0.020 -2O7 plan-2 C18 0.020 -2O7 plan-2 C20 0.020 -2O7 plan-2 C21 0.020 -2O7 plan-2 C23 0.020 -2O7 plan-2 C24 0.020 -2O7 plan-2 CL26 0.020 -2O7 plan-2 CL27 0.020 -2O7 plan-2 H18 0.020 -2O7 plan-2 H21 0.020 -2O7 plan-2 H24 0.020 -2O7 plan-3 C12 0.020 -2O7 plan-3 C13 0.020 -2O7 plan-3 N2 0.020 -2O7 plan-3 O28 0.020 -2O7 plan-4 C12 0.020 -2O7 plan-4 C13 0.020 -2O7 plan-4 C14 0.020 -2O7 plan-4 C17 0.020 -2O7 plan-5 C1 0.020 -2O7 plan-5 C13 0.020 -2O7 plan-5 C14 0.020 -2O7 plan-5 C15 0.020 +2O7 plan-1 C29 0.020 +2O7 plan-1 C32 0.020 +2O7 plan-1 C33 0.020 +2O7 plan-1 C35 0.020 +2O7 plan-1 C37 0.020 +2O7 plan-1 C38 0.020 +2O7 plan-1 C40 0.020 +2O7 plan-1 C42 0.020 +2O7 plan-1 H33 0.020 +2O7 plan-1 H35 0.020 +2O7 plan-1 H38 0.020 +2O7 plan-1 H40 0.020 +2O7 plan-2 C13 0.020 +2O7 plan-2 C17 0.020 +2O7 plan-2 C18 0.020 +2O7 plan-2 C20 0.020 +2O7 plan-2 C21 0.020 +2O7 plan-2 C23 0.020 +2O7 plan-2 C24 0.020 +2O7 plan-2 CL26 0.020 +2O7 plan-2 CL27 0.020 +2O7 plan-2 H18 0.020 +2O7 plan-2 H21 0.020 +2O7 plan-2 H24 0.020 +2O7 plan-3 C12 0.020 +2O7 plan-3 C13 0.020 +2O7 plan-3 N2 0.020 +2O7 plan-3 O28 0.020 +2O7 plan-4 C12 0.020 +2O7 plan-4 C13 0.020 +2O7 plan-4 C14 0.020 +2O7 plan-4 C17 0.020 +2O7 plan-5 C1 0.020 +2O7 plan-5 C13 0.020 +2O7 plan-5 C14 0.020 +2O7 plan-5 C15 0.020 +2O7 plan-6 C1 0.020 +2O7 plan-6 C12 0.020 +2O7 plan-6 C3 0.020 +2O7 plan-6 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2O7 ring-1 C1 NO +2O7 ring-1 C3 NO +2O7 ring-1 C9 NO +2O7 ring-1 N2 NO +2O7 ring-1 C6 NO +2O7 ring-2 C1 NO +2O7 ring-2 C12 NO +2O7 ring-2 C13 NO +2O7 ring-2 C14 NO +2O7 ring-2 N2 NO +2O7 ring-3 C32 YES +2O7 ring-3 C33 YES +2O7 ring-3 C35 YES +2O7 ring-3 C37 YES +2O7 ring-3 C38 YES +2O7 ring-3 C40 YES +2O7 ring-4 C20 YES +2O7 ring-4 C21 YES +2O7 ring-4 C24 YES +2O7 ring-4 C17 YES +2O7 ring-4 C18 YES +2O7 ring-4 C23 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2O7 SMILES ACDLabs 10.04 Clc4cc(C=1C(=O)N3C(C=1C#N)(Cc2ccc(C#N)cc2)CCC3)cc(Cl)c4 -2O7 SMILES_CANONICAL CACTVS 3.341 Clc1cc(Cl)cc(c1)C2=C(C#N)[C@]3(CCCN3C2=O)Cc4ccc(cc4)C#N -2O7 SMILES CACTVS 3.341 Clc1cc(Cl)cc(c1)C2=C(C#N)[C]3(CCCN3C2=O)Cc4ccc(cc4)C#N -2O7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C[C@]23CCCN2C(=O)C(=C3C#N)c4cc(cc(c4)Cl)Cl)C#N -2O7 SMILES "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CC23CCCN2C(=O)C(=C3C#N)c4cc(cc(c4)Cl)Cl)C#N -2O7 InChI InChI 1.03 InChI=1S/C22H15Cl2N3O/c23-17-8-16(9-18(24)10-17)20-19(13-26)22(6-1-7-27(22)21(20)28)11-14-2-4-15(12-25)5-3-14/h2-5,8-10H,1,6-7,11H2/t22-/m0/s1 -2O7 InChIKey InChI 1.03 TZCXQSNBTXDAJG-QFIPXVFZSA-N +2O7 SMILES ACDLabs 10.04 "Clc4cc(C=1C(=O)N3C(C=1C#N)(Cc2ccc(C#N)cc2)CCC3)cc(Cl)c4" +2O7 SMILES_CANONICAL CACTVS 3.341 "Clc1cc(Cl)cc(c1)C2=C(C#N)[C@]3(CCCN3C2=O)Cc4ccc(cc4)C#N" +2O7 SMILES CACTVS 3.341 "Clc1cc(Cl)cc(c1)C2=C(C#N)[C]3(CCCN3C2=O)Cc4ccc(cc4)C#N" +2O7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C[C@]23CCCN2C(=O)C(=C3C#N)c4cc(cc(c4)Cl)Cl)C#N" +2O7 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CC23CCCN2C(=O)C(=C3C#N)c4cc(cc(c4)Cl)Cl)C#N" +2O7 InChI InChI 1.03 "InChI=1S/C22H15Cl2N3O/c23-17-8-16(9-18(24)10-17)20-19(13-26)22(6-1-7-27(22)21(20)28)11-14-2-4-15(12-25)5-3-14/h2-5,8-10H,1,6-7,11H2/t22-/m0/s1" +2O7 InChIKey InChI 1.03 TZCXQSNBTXDAJG-QFIPXVFZSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2O7 acedrg 243 "dictionary generator" -2O7 acedrg_database 11 "data source" -2O7 rdkit 2017.03.2 "Chemoinformatics tool" -2O7 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2O7 acedrg 326 "dictionary generator" +2O7 acedrg_database 12 "data source" +2O7 rdkit 2023.03.3 "Chemoinformatics tool" +2O7 servalcat 0.4.120 'optimization tool' diff --git a/2/2OL.cif b/2/2OL.cif index 588e81aa1..00e29106c 100644 --- a/2/2OL.cif +++ b/2/2OL.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,144 +7,207 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2OL 2OL 1-({1-(2-aminopyrimidin-4-yl)-2-[(2-methoxyethyl)amino]-1H-benzimidazol-6-yl}ethynyl)cyclohexanol NON-POLYMER 56 30 . -# +2OL 2OL "1-({1-(2-aminopyrimidin-4-yl)-2-[(2-methoxyethyl)amino]-1H-benzimidazol-6-yl}ethynyl)cyclohexanol" NON-POLYMER 56 30 . + data_comp_2OL -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2OL C1 C CH3 0 13.774 -11.861 15.079 -2OL O2 O O2 0 13.545 -12.861 14.098 -2OL C3 C CH2 0 12.731 -13.912 14.572 -2OL C4 C CH2 0 12.488 -14.900 13.453 -2OL N5 N NH1 0 13.551 -15.889 13.347 -2OL C6 C CR5 0 14.795 -15.585 12.824 -2OL N7 N NRD5 0 14.987 -14.789 11.786 -2OL C8 C CR56 0 16.368 -14.761 11.588 -2OL C9 C CR16 0 17.131 -14.081 10.635 -2OL C10 C CR16 0 18.507 -14.232 10.663 -2OL C11 C CR6 0 19.142 -15.043 11.617 -2OL C12 C CR16 0 18.382 -15.724 12.568 -2OL C13 C CR56 0 16.999 -15.571 12.539 -2OL N14 N NT 0 15.975 -16.102 13.335 -2OL C15 C CR6 0 16.137 -16.991 14.441 -2OL C16 C CR16 0 16.821 -18.188 14.294 -2OL C17 C CR16 0 16.936 -18.993 15.411 -2OL N18 N NRD6 0 16.413 -18.652 16.597 -2OL C19 C CR6 0 15.758 -17.464 16.660 -2OL N20 N NRD6 0 15.605 -16.624 15.611 -2OL N21 N NH2 0 15.228 -17.101 17.829 -2OL C22 C CSP 0 20.575 -15.171 11.604 -2OL C23 C CSP 0 21.762 -15.308 11.549 -2OL C24 C CT 0 23.222 -15.525 11.406 -2OL C25 C CH2 0 23.862 -15.736 12.791 -2OL C26 C CH2 0 25.339 -16.094 12.701 -2OL C27 C CH2 0 25.569 -17.308 11.816 -2OL C28 C CH2 0 24.970 -17.101 10.436 -2OL C29 C CH2 0 23.490 -16.752 10.514 -2OL O30 O OH1 0 23.834 -14.374 10.803 -2OL H1 H H 0 14.358 -11.177 14.712 -2OL H2 H H 0 14.194 -12.260 15.859 -2OL H3 H H 0 12.928 -11.459 15.336 -2OL H4 H H 0 11.873 -13.555 14.888 -2OL H5 H H 0 13.172 -14.364 15.322 -2OL H6 H H 0 12.409 -14.414 12.606 -2OL H7 H H 0 11.638 -15.359 13.613 -2OL H8 H H 0 13.385 -16.704 13.620 -2OL H9 H H 0 16.717 -13.534 9.992 -2OL H10 H H 0 19.053 -13.756 9.996 -2OL H11 H H 0 18.800 -16.275 13.217 -2OL H12 H H 0 17.196 -18.446 13.468 -2OL H13 H H 0 17.397 -19.814 15.338 -2OL H14 H H 0 15.699 -17.181 18.565 -2OL H15 H H 0 14.411 -16.784 17.858 -2OL H16 H H 0 23.752 -14.894 13.323 -2OL H17 H H 0 23.366 -16.469 13.261 -2OL H18 H H 0 25.684 -16.280 13.602 -2OL H19 H H 0 25.839 -15.329 12.338 -2OL H20 H H 0 25.161 -18.097 12.234 -2OL H21 H H 0 26.532 -17.473 11.732 -2OL H22 H H 0 25.082 -17.922 9.907 -2OL H23 H H 0 25.452 -16.378 9.977 -2OL H24 H H 0 23.141 -16.559 9.595 -2OL H25 H H 0 22.980 -17.530 10.884 -2OL H26 H H 0 23.491 -14.243 10.037 +2OL C1 C1 C CH3 0 13.773 -12.503 16.159 +2OL O2 O2 O O2 0 13.457 -12.957 14.849 +2OL C3 C3 C CH2 0 12.327 -13.814 14.690 +2OL C4 C4 C CH2 0 12.486 -14.591 13.406 +2OL N5 N5 N NH1 0 13.663 -15.449 13.432 +2OL C6 C6 C CR5 0 14.893 -15.136 12.946 +2OL N7 N7 N N20 0 15.219 -14.021 12.283 +2OL C8 C8 C CR56 0 16.577 -14.114 11.987 +2OL C9 C9 C CR16 0 17.412 -13.232 11.302 +2OL C10 C10 C CR16 0 18.727 -13.573 11.147 +2OL C11 C11 C CR6 0 19.245 -14.772 11.662 +2OL C12 C12 C CR16 0 18.421 -15.655 12.352 +2OL C13 C13 C CR56 0 17.078 -15.317 12.492 +2OL N14 N14 N NH0 0 16.006 -15.952 13.136 +2OL C15 C15 C CR6 0 15.995 -17.237 13.784 +2OL C16 C16 C CR16 0 16.783 -18.309 13.394 +2OL C17 C17 C CR16 0 16.665 -19.468 14.134 +2OL N18 N18 N N20 0 15.862 -19.563 15.209 +2OL C19 C19 C CR6 0 15.158 -18.461 15.529 +2OL N20 N20 N N20 0 15.208 -17.299 14.858 +2OL N21 N21 N NH2 0 14.345 -18.525 16.602 +2OL C22 C22 C CSP 0 20.637 -15.080 11.477 +2OL C23 C23 C CSP 0 21.799 -15.345 11.346 +2OL C24 C24 C CT 0 23.236 -15.677 11.211 +2OL C25 C25 C CH2 0 24.025 -14.948 12.316 +2OL C26 C26 C CH2 0 25.487 -15.368 12.403 +2OL C27 C27 C CH2 0 25.642 -16.890 12.508 +2OL C28 C28 C CH2 0 24.873 -17.642 11.403 +2OL C29 C29 C CH2 0 23.417 -17.202 11.321 +2OL O30 O30 O OH1 0 23.691 -15.254 9.914 +2OL H1 H1 H H 0 14.549 -11.926 16.119 +2OL H2 H2 H H 0 13.974 -13.262 16.729 +2OL H3 H3 H H 0 13.027 -12.004 16.524 +2OL H4 H4 H H 0 12.258 -14.443 15.445 +2OL H5 H5 H H 0 11.504 -13.280 14.653 +2OL H6 H6 H H 0 11.685 -15.146 13.266 +2OL H7 H7 H H 0 12.552 -13.962 12.653 +2OL H8 H8 H H 0 13.545 -16.236 13.792 +2OL H9 H9 H H 0 17.073 -12.421 10.944 +2OL H10 H10 H H 0 19.301 -12.984 10.682 +2OL H11 H11 H H 0 18.766 -16.453 12.700 +2OL H12 H12 H H 0 17.313 -18.261 12.658 +2OL H13 H13 H H 0 17.172 -20.225 13.884 +2OL H14 H14 H H 0 14.284 -19.267 17.067 +2OL H15 H15 H H 0 13.872 -17.825 16.842 +2OL H16 H16 H H 0 23.591 -15.118 13.179 +2OL H17 H17 H H 0 23.981 -13.984 12.147 +2OL H18 H18 H H 0 25.959 -15.052 11.613 +2OL H19 H19 H H 0 25.894 -14.951 13.182 +2OL H20 H20 H H 0 26.595 -17.119 12.448 +2OL H21 H21 H H 0 25.318 -17.187 13.386 +2OL H22 H22 H H 0 25.306 -17.481 10.546 +2OL H23 H23 H H 0 24.910 -18.598 11.581 +2OL H24 H24 H H 0 22.942 -17.520 12.118 +2OL H25 H25 H H 0 23.001 -17.623 10.540 +2OL H26 H26 H H 0 23.530 -14.436 9.752 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2OL C1 C(OC)(H)3 +2OL O2 O(CCHH)(CH3) +2OL C3 C(CHHN)(OC)(H)2 +2OL C4 C(NC[5a]H)(CHHO)(H)2 +2OL N5 N(C[5a]N[5a]2)(CCHH)(H) +2OL C6 C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(NCH){1|N<2>,3|C<3>} +2OL N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,3|C<3>} +2OL C8 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>} +2OL C9 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<2>,1|N<3>,2|C<3>} +2OL C10 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>} +2OL C11 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC){1|C<3>,1|H<1>,1|N<3>} +2OL C12 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|H<1>,1|N<2>,3|C<3>} +2OL C13 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<2>,1|H<1>,1|N<2>,1|N<3>,2|C<3>} +2OL N14 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]N[5a]N){2|H<1>,4|C<3>} +2OL C15 C[6a](N[5a]C[5a,6a]C[5a])(C[6a]C[6a]H)(N[6a]C[6a]){1|H<1>,2|C<3>,2|N<2>,2|N<3>} +2OL C16 C[6a](C[6a]N[5a]N[6a])(C[6a]N[6a]H)(H){3|C<3>} +2OL C17 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|N<2>,2|N<3>} +2OL N18 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){1|C<3>,1|H<1>} +2OL C19 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|H<1>,1|N<3>} +2OL N20 N[6a](C[6a]C[6a]N[5a])(C[6a]N[6a]N){1|H<1>,3|C<3>} +2OL N21 N(C[6a]N[6a]2)(H)2 +2OL C22 C(C[6a]C[6a]2)(CC[6]) +2OL C23 C(C[6]C[6]2O)(CC[6a]) +2OL C24 C[6](C[6]C[6]HH)2(CC)(OH){1|C<4>,4|H<1>} +2OL C25 C[6](C[6]C[6]CO)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>} +2OL C26 C[6](C[6]C[6]HH)2(H)2{1|C<2>,1|C<4>,1|O<2>,2|H<1>} +2OL C27 C[6](C[6]C[6]HH)2(H)2{1|C<4>,4|H<1>} +2OL C28 C[6](C[6]C[6]HH)2(H)2{1|C<2>,1|C<4>,1|O<2>,2|H<1>} +2OL C29 C[6](C[6]C[6]CO)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>} +2OL O30 O(C[6]C[6]2C)(H) +2OL H1 H(CHHO) +2OL H2 H(CHHO) +2OL H3 H(CHHO) +2OL H4 H(CCHO) +2OL H5 H(CCHO) +2OL H6 H(CCHN) +2OL H7 H(CCHN) +2OL H8 H(NC[5a]C) +2OL H9 H(C[6a]C[5a,6a]C[6a]) +2OL H10 H(C[6a]C[6a]2) +2OL H11 H(C[6a]C[5a,6a]C[6a]) +2OL H12 H(C[6a]C[6a]2) +2OL H13 H(C[6a]C[6a]N[6a]) +2OL H14 H(NC[6a]H) +2OL H15 H(NC[6a]H) +2OL H16 H(C[6]C[6]2H) +2OL H17 H(C[6]C[6]2H) +2OL H18 H(C[6]C[6]2H) +2OL H19 H(C[6]C[6]2H) +2OL H20 H(C[6]C[6]2H) +2OL H21 H(C[6]C[6]2H) +2OL H22 H(C[6]C[6]2H) +2OL H23 H(C[6]C[6]2H) +2OL H24 H(C[6]C[6]2H) +2OL H25 H(C[6]C[6]2H) +2OL H26 H(OC[6]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2OL C28 C29 SINGLE n 1.520 0.0100 1.520 0.0100 -2OL C24 C29 SINGLE n 1.538 0.0100 1.538 0.0100 -2OL C27 C28 SINGLE n 1.516 0.0136 1.516 0.0136 -2OL C9 C10 SINGLE y 1.378 0.0116 1.378 0.0116 -2OL C10 C11 DOUBLE y 1.399 0.0124 1.399 0.0124 -2OL C24 O30 SINGLE n 1.435 0.0100 1.435 0.0100 -2OL C8 C9 DOUBLE y 1.393 0.0100 1.393 0.0100 -2OL C23 C24 SINGLE n 1.482 0.0100 1.482 0.0100 -2OL C24 C25 SINGLE n 1.538 0.0100 1.538 0.0100 -2OL C22 C23 TRIPLE n 1.196 0.0100 1.196 0.0100 -2OL C11 C22 SINGLE n 1.439 0.0120 1.439 0.0120 -2OL C11 C12 SINGLE y 1.392 0.0107 1.392 0.0107 -2OL N7 C8 SINGLE y 1.394 0.0100 1.394 0.0100 -2OL C8 C13 SINGLE y 1.399 0.0100 1.399 0.0100 -2OL C26 C27 SINGLE n 1.516 0.0136 1.516 0.0136 -2OL C6 N7 DOUBLE y 1.319 0.0100 1.319 0.0100 -2OL C12 C13 DOUBLE y 1.389 0.0100 1.389 0.0100 -2OL C13 N14 SINGLE y 1.404 0.0105 1.404 0.0105 -2OL C25 C26 SINGLE n 1.520 0.0100 1.520 0.0100 -2OL C6 N14 SINGLE y 1.380 0.0168 1.380 0.0168 -2OL N5 C6 SINGLE n 1.376 0.0200 1.376 0.0200 -2OL N14 C15 SINGLE n 1.428 0.0100 1.428 0.0100 -2OL C4 N5 SINGLE n 1.454 0.0111 1.454 0.0111 -2OL C3 C4 SINGLE n 1.511 0.0200 1.511 0.0200 -2OL O2 C3 SINGLE n 1.408 0.0182 1.408 0.0182 -2OL C1 O2 SINGLE n 1.415 0.0200 1.415 0.0200 -2OL C15 C16 DOUBLE y 1.384 0.0160 1.384 0.0160 -2OL C15 N20 SINGLE y 1.333 0.0118 1.333 0.0118 -2OL C16 C17 SINGLE y 1.375 0.0149 1.375 0.0149 -2OL C19 N20 DOUBLE y 1.348 0.0101 1.348 0.0101 -2OL C17 N18 DOUBLE y 1.335 0.0100 1.335 0.0100 -2OL N18 C19 SINGLE y 1.352 0.0100 1.352 0.0100 -2OL C19 N21 SINGLE n 1.334 0.0100 1.334 0.0100 -2OL C1 H1 SINGLE n 1.089 0.0100 0.971 0.0146 -2OL C1 H2 SINGLE n 1.089 0.0100 0.971 0.0146 -2OL C1 H3 SINGLE n 1.089 0.0100 0.971 0.0146 -2OL C3 H4 SINGLE n 1.089 0.0100 0.981 0.0174 -2OL C3 H5 SINGLE n 1.089 0.0100 0.981 0.0174 -2OL C4 H6 SINGLE n 1.089 0.0100 0.979 0.0121 -2OL C4 H7 SINGLE n 1.089 0.0100 0.979 0.0121 -2OL N5 H8 SINGLE n 1.016 0.0100 0.875 0.0106 -2OL C9 H9 SINGLE n 1.082 0.0130 0.940 0.0191 -2OL C10 H10 SINGLE n 1.082 0.0130 0.984 0.0200 -2OL C12 H11 SINGLE n 1.082 0.0130 0.949 0.0200 -2OL C16 H12 SINGLE n 1.082 0.0130 0.943 0.0168 -2OL C17 H13 SINGLE n 1.082 0.0130 0.944 0.0200 -2OL N21 H14 SINGLE n 1.016 0.0100 0.877 0.0200 -2OL N21 H15 SINGLE n 1.016 0.0100 0.877 0.0200 -2OL C25 H16 SINGLE n 1.089 0.0100 1.002 0.0200 -2OL C25 H17 SINGLE n 1.089 0.0100 1.002 0.0200 -2OL C26 H18 SINGLE n 1.089 0.0100 0.983 0.0100 -2OL C26 H19 SINGLE n 1.089 0.0100 0.983 0.0100 -2OL C27 H20 SINGLE n 1.089 0.0100 0.981 0.0138 -2OL C27 H21 SINGLE n 1.089 0.0100 0.981 0.0138 -2OL C28 H22 SINGLE n 1.089 0.0100 0.983 0.0100 -2OL C28 H23 SINGLE n 1.089 0.0100 0.983 0.0100 -2OL C29 H24 SINGLE n 1.089 0.0100 1.002 0.0200 -2OL C29 H25 SINGLE n 1.089 0.0100 1.002 0.0200 -2OL O30 H26 SINGLE n 0.970 0.0120 0.848 0.0200 +2OL C28 C29 SINGLE n 1.517 0.0101 1.517 0.0101 +2OL C24 C29 SINGLE n 1.532 0.0100 1.532 0.0100 +2OL C27 C28 SINGLE n 1.524 0.0200 1.524 0.0200 +2OL C9 C10 SINGLE y 1.367 0.0174 1.367 0.0174 +2OL C10 C11 DOUBLE y 1.405 0.0100 1.405 0.0100 +2OL C24 O30 SINGLE n 1.435 0.0100 1.435 0.0100 +2OL C8 C9 DOUBLE y 1.393 0.0100 1.393 0.0100 +2OL C23 C24 SINGLE n 1.482 0.0100 1.482 0.0100 +2OL C24 C25 SINGLE n 1.532 0.0100 1.532 0.0100 +2OL C22 C23 TRIPLE n 1.199 0.0114 1.199 0.0114 +2OL C11 C22 SINGLE n 1.438 0.0102 1.438 0.0102 +2OL C11 C12 SINGLE y 1.392 0.0100 1.392 0.0100 +2OL N7 C8 SINGLE y 1.397 0.0100 1.397 0.0100 +2OL C8 C13 SINGLE y 1.399 0.0100 1.399 0.0100 +2OL C26 C27 SINGLE n 1.515 0.0198 1.515 0.0198 +2OL C6 N7 DOUBLE y 1.332 0.0200 1.332 0.0200 +2OL C12 C13 DOUBLE y 1.389 0.0100 1.389 0.0100 +2OL C13 N14 SINGLE y 1.392 0.0100 1.392 0.0100 +2OL C25 C26 SINGLE n 1.517 0.0101 1.517 0.0101 +2OL C6 N14 SINGLE y 1.385 0.0100 1.385 0.0100 +2OL N5 C6 SINGLE n 1.351 0.0117 1.351 0.0117 +2OL N14 C15 SINGLE n 1.428 0.0100 1.428 0.0100 +2OL C4 N5 SINGLE n 1.453 0.0118 1.453 0.0118 +2OL C3 C4 SINGLE n 1.509 0.0127 1.509 0.0127 +2OL O2 C3 SINGLE n 1.409 0.0191 1.409 0.0191 +2OL C1 O2 SINGLE n 1.413 0.0146 1.413 0.0146 +2OL C15 C16 DOUBLE y 1.384 0.0100 1.384 0.0100 +2OL C15 N20 SINGLE y 1.331 0.0100 1.331 0.0100 +2OL C16 C17 SINGLE y 1.381 0.0102 1.381 0.0102 +2OL C19 N20 DOUBLE y 1.341 0.0100 1.341 0.0100 +2OL C17 N18 DOUBLE y 1.346 0.0100 1.346 0.0100 +2OL N18 C19 SINGLE y 1.345 0.0100 1.345 0.0100 +2OL C19 N21 SINGLE n 1.346 0.0100 1.346 0.0100 +2OL C1 H1 SINGLE n 1.092 0.0100 0.968 0.0164 +2OL C1 H2 SINGLE n 1.092 0.0100 0.968 0.0164 +2OL C1 H3 SINGLE n 1.092 0.0100 0.968 0.0164 +2OL C3 H4 SINGLE n 1.092 0.0100 0.982 0.0191 +2OL C3 H5 SINGLE n 1.092 0.0100 0.982 0.0191 +2OL C4 H6 SINGLE n 1.092 0.0100 0.984 0.0102 +2OL C4 H7 SINGLE n 1.092 0.0100 0.984 0.0102 +2OL N5 H8 SINGLE n 1.013 0.0120 0.876 0.0200 +2OL C9 H9 SINGLE n 1.085 0.0150 0.949 0.0200 +2OL C10 H10 SINGLE n 1.085 0.0150 0.945 0.0200 +2OL C12 H11 SINGLE n 1.085 0.0150 0.942 0.0197 +2OL C16 H12 SINGLE n 1.085 0.0150 0.912 0.0200 +2OL C17 H13 SINGLE n 1.085 0.0150 0.945 0.0100 +2OL N21 H14 SINGLE n 1.013 0.0120 0.877 0.0200 +2OL N21 H15 SINGLE n 1.013 0.0120 0.877 0.0200 +2OL C25 H16 SINGLE n 1.092 0.0100 0.980 0.0175 +2OL C25 H17 SINGLE n 1.092 0.0100 0.980 0.0175 +2OL C26 H18 SINGLE n 1.092 0.0100 0.973 0.0140 +2OL C26 H19 SINGLE n 1.092 0.0100 0.973 0.0140 +2OL C27 H20 SINGLE n 1.092 0.0100 0.982 0.0143 +2OL C27 H21 SINGLE n 1.092 0.0100 0.982 0.0143 +2OL C28 H22 SINGLE n 1.092 0.0100 0.973 0.0140 +2OL C28 H23 SINGLE n 1.092 0.0100 0.973 0.0140 +2OL C29 H24 SINGLE n 1.092 0.0100 0.980 0.0175 +2OL C29 H25 SINGLE n 1.092 0.0100 0.980 0.0175 +2OL O30 H26 SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -153,109 +215,110 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2OL O2 C1 H1 109.470 1.50 -2OL O2 C1 H2 109.470 1.50 -2OL O2 C1 H3 109.470 1.50 -2OL H1 C1 H2 109.532 1.53 -2OL H1 C1 H3 109.532 1.53 -2OL H2 C1 H3 109.532 1.53 -2OL C3 O2 C1 112.210 1.50 -2OL C4 C3 O2 108.774 2.48 -2OL C4 C3 H4 109.719 1.50 -2OL C4 C3 H5 109.719 1.50 -2OL O2 C3 H4 109.805 1.50 -2OL O2 C3 H5 109.805 1.50 -2OL H4 C3 H5 108.313 1.50 -2OL N5 C4 C3 111.902 1.93 -2OL N5 C4 H6 109.211 1.50 -2OL N5 C4 H7 109.211 1.50 -2OL C3 C4 H6 108.973 1.50 -2OL C3 C4 H7 108.973 1.50 -2OL H6 C4 H7 107.790 1.50 -2OL C6 N5 C4 121.134 2.32 -2OL C6 N5 H8 119.777 1.87 -2OL C4 N5 H8 119.089 2.52 -2OL N7 C6 N14 112.724 1.50 -2OL N7 C6 N5 124.253 2.83 -2OL N14 C6 N5 123.023 1.75 -2OL C8 N7 C6 104.499 1.50 -2OL C9 C8 N7 130.001 1.50 -2OL C9 C8 C13 119.743 1.50 -2OL N7 C8 C13 110.256 1.50 -2OL C10 C9 C8 117.897 1.50 -2OL C10 C9 H9 121.200 1.50 -2OL C8 C9 H9 120.903 1.50 -2OL C9 C10 C11 121.566 1.50 -2OL C9 C10 H10 119.098 1.50 -2OL C11 C10 H10 119.337 1.50 -2OL C10 C11 C22 119.587 1.50 -2OL C10 C11 C12 120.302 1.50 -2OL C22 C11 C12 120.110 1.50 -2OL C11 C12 C13 118.815 1.50 -2OL C11 C12 H11 120.356 1.50 -2OL C13 C12 H11 120.828 1.50 -2OL C8 C13 C12 121.676 1.50 -2OL C8 C13 N14 107.032 1.50 -2OL C12 C13 N14 131.292 1.50 -2OL C13 N14 C6 106.145 1.50 -2OL C13 N14 C15 124.956 2.29 -2OL C6 N14 C15 124.897 2.56 -2OL N14 C15 C16 120.374 1.50 -2OL N14 C15 N20 116.890 1.87 -2OL C16 C15 N20 122.736 1.50 -2OL C15 C16 C17 118.140 1.50 -2OL C15 C16 H12 121.230 1.50 -2OL C17 C16 H12 120.630 1.50 -2OL C16 C17 N18 122.181 1.50 -2OL C16 C17 H13 119.074 1.50 -2OL N18 C17 H13 118.744 1.50 -2OL C17 N18 C19 115.533 1.50 -2OL N20 C19 N18 123.685 1.50 -2OL N20 C19 N21 118.014 1.50 -2OL N18 C19 N21 118.301 1.50 -2OL C15 N20 C19 117.725 1.50 -2OL C19 N21 H14 119.826 1.50 -2OL C19 N21 H15 119.826 1.50 -2OL H14 N21 H15 120.348 1.96 -2OL C23 C22 C11 177.856 1.50 -2OL C24 C23 C22 176.950 1.93 -2OL C29 C24 O30 108.450 1.98 -2OL C29 C24 C23 110.386 1.50 -2OL C29 C24 C25 109.940 1.50 -2OL O30 C24 C23 110.081 1.50 -2OL O30 C24 C25 108.450 1.98 -2OL C23 C24 C25 110.386 1.50 -2OL C24 C25 C26 111.486 1.50 -2OL C24 C25 H16 108.060 1.50 -2OL C24 C25 H17 108.060 1.50 -2OL C26 C25 H16 109.231 1.50 -2OL C26 C25 H17 109.231 1.50 -2OL H16 C25 H17 107.751 1.50 -2OL C27 C26 C25 111.300 1.50 -2OL C27 C26 H18 109.386 1.50 -2OL C27 C26 H19 109.386 1.50 -2OL C25 C26 H18 109.417 1.50 -2OL C25 C26 H19 109.417 1.50 -2OL H18 C26 H19 108.036 1.50 -2OL C28 C27 C26 111.038 1.50 -2OL C28 C27 H20 109.386 1.50 -2OL C28 C27 H21 109.386 1.50 -2OL C26 C27 H20 109.386 1.50 -2OL C26 C27 H21 109.386 1.50 -2OL H20 C27 H21 108.036 1.50 -2OL C29 C28 C27 111.300 1.50 -2OL C29 C28 H22 109.417 1.50 -2OL C29 C28 H23 109.417 1.50 -2OL C27 C28 H22 109.386 1.50 -2OL C27 C28 H23 109.386 1.50 -2OL H22 C28 H23 108.036 1.50 -2OL C28 C29 C24 111.486 1.50 -2OL C28 C29 H24 109.231 1.50 -2OL C28 C29 H25 109.231 1.50 -2OL C24 C29 H24 108.060 1.50 -2OL C24 C29 H25 108.060 1.50 -2OL H24 C29 H25 107.751 1.50 -2OL C24 O30 H26 108.409 2.31 +2OL O2 C1 H1 109.428 1.50 +2OL O2 C1 H2 109.428 1.50 +2OL O2 C1 H3 109.428 1.50 +2OL H1 C1 H2 109.526 2.98 +2OL H1 C1 H3 109.526 2.98 +2OL H2 C1 H3 109.526 2.98 +2OL C3 O2 C1 112.252 2.39 +2OL C4 C3 O2 108.582 3.00 +2OL C4 C3 H4 109.569 1.50 +2OL C4 C3 H5 109.569 1.50 +2OL O2 C3 H4 109.839 1.50 +2OL O2 C3 H5 109.839 1.50 +2OL H4 C3 H5 108.300 2.14 +2OL N5 C4 C3 112.103 3.00 +2OL N5 C4 H6 109.158 1.50 +2OL N5 C4 H7 109.158 1.50 +2OL C3 C4 H6 108.966 1.50 +2OL C3 C4 H7 108.966 1.50 +2OL H6 C4 H7 107.861 1.50 +2OL C6 N5 C4 122.211 3.00 +2OL C6 N5 H8 118.553 3.00 +2OL C4 N5 H8 119.236 3.00 +2OL N7 C6 N14 110.593 1.50 +2OL N7 C6 N5 126.888 1.50 +2OL N14 C6 N5 122.520 1.50 +2OL C8 N7 C6 105.826 1.50 +2OL C9 C8 N7 130.927 1.50 +2OL C9 C8 C13 119.572 1.50 +2OL N7 C8 C13 109.500 3.00 +2OL C10 C9 C8 117.430 1.50 +2OL C10 C9 H9 121.383 1.50 +2OL C8 C9 H9 121.187 1.50 +2OL C9 C10 C11 121.522 1.50 +2OL C9 C10 H10 119.081 1.50 +2OL C11 C10 H10 119.398 1.50 +2OL C10 C11 C22 119.243 1.95 +2OL C10 C11 C12 120.446 1.50 +2OL C22 C11 C12 120.311 1.50 +2OL C11 C12 C13 118.052 1.50 +2OL C11 C12 H11 120.877 1.50 +2OL C13 C12 H11 121.071 1.50 +2OL C8 C13 C12 122.978 1.50 +2OL C8 C13 N14 106.446 1.50 +2OL C12 C13 N14 130.575 1.50 +2OL C13 N14 C6 107.635 1.50 +2OL C13 N14 C15 124.614 2.30 +2OL C6 N14 C15 127.751 1.51 +2OL N14 C15 C16 121.503 1.50 +2OL N14 C15 N20 115.141 1.50 +2OL C16 C15 N20 123.355 1.50 +2OL C15 C16 C17 116.925 1.50 +2OL C15 C16 H12 120.885 1.50 +2OL C17 C16 H12 122.190 1.50 +2OL C16 C17 N18 122.697 1.50 +2OL C16 C17 H13 119.014 1.78 +2OL N18 C17 H13 118.288 1.50 +2OL C17 N18 C19 116.063 1.50 +2OL N20 C19 N18 124.315 2.05 +2OL N20 C19 N21 117.715 1.84 +2OL N18 C19 N21 117.970 1.50 +2OL C15 N20 C19 116.644 1.50 +2OL C19 N21 H14 119.879 3.00 +2OL C19 N21 H15 119.879 3.00 +2OL H14 N21 H15 120.242 3.00 +2OL C23 C22 C11 180.000 3.00 +2OL C24 C23 C22 180.000 3.00 +2OL C29 C24 O30 108.556 3.00 +2OL C29 C24 C23 110.216 1.50 +2OL C29 C24 C25 109.820 1.50 +2OL O30 C24 C23 109.852 1.94 +2OL O30 C24 C25 108.556 3.00 +2OL C23 C24 C25 110.216 1.50 +2OL C24 C25 C26 111.934 1.50 +2OL C24 C25 H16 108.828 1.50 +2OL C24 C25 H17 108.828 1.50 +2OL C26 C25 H16 109.170 1.50 +2OL C26 C25 H17 109.170 1.50 +2OL H16 C25 H17 107.787 1.50 +2OL C27 C26 C25 111.235 1.50 +2OL C27 C26 H18 109.360 1.50 +2OL C27 C26 H19 109.360 1.50 +2OL C25 C26 H18 109.422 1.50 +2OL C25 C26 H19 109.422 1.50 +2OL H18 C26 H19 108.037 1.50 +2OL C28 C27 C26 111.147 2.99 +2OL C28 C27 H20 109.360 1.50 +2OL C28 C27 H21 109.360 1.50 +2OL C26 C27 H20 109.360 1.50 +2OL C26 C27 H21 109.360 1.50 +2OL H20 C27 H21 108.037 1.50 +2OL C29 C28 C27 111.235 1.50 +2OL C29 C28 H22 109.422 1.50 +2OL C29 C28 H23 109.422 1.50 +2OL C27 C28 H22 109.360 1.50 +2OL C27 C28 H23 109.360 1.50 +2OL H22 C28 H23 108.037 1.50 +2OL C28 C29 C24 111.934 1.50 +2OL C28 C29 H24 109.170 1.50 +2OL C28 C29 H25 109.170 1.50 +2OL C24 C29 H24 108.828 1.50 +2OL C24 C29 H25 108.828 1.50 +2OL H24 C29 H25 107.787 1.50 +2OL C24 O30 H26 110.786 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -266,38 +329,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2OL sp3_sp3_70 H1 C1 O2 C3 180.000 10.0 3 -2OL const_15 C22 C11 C12 C13 180.000 10.0 2 -2OL other_tor_2 C23 C22 C11 C10 90.000 10.0 1 -2OL const_17 C11 C12 C13 C8 0.000 10.0 2 -2OL const_29 C8 C13 N14 C6 0.000 10.0 2 -2OL sp2_sp2_5 C16 C15 N14 C13 180.000 5.0 2 -2OL const_35 N14 C15 C16 C17 180.000 10.0 2 -2OL const_52 N14 C15 N20 C19 180.000 10.0 2 -2OL const_37 C15 C16 C17 N18 0.000 10.0 2 -2OL const_41 C16 C17 N18 C19 0.000 10.0 2 -2OL const_44 N21 C19 N18 C17 180.000 10.0 2 -2OL const_46 N21 C19 N20 C15 180.000 10.0 2 -2OL sp2_sp2_9 N20 C19 N21 H14 180.000 5.0 2 -2OL sp3_sp3_67 C4 C3 O2 C1 180.000 10.0 3 -2OL other_tor_1 C11 C22 C23 C24 180.000 10.0 1 -2OL sp3_sp3_52 O30 C24 C25 C26 60.000 10.0 3 -2OL sp3_sp3_7 O30 C24 C29 C28 180.000 10.0 3 -2OL sp3_sp3_47 C23 C24 O30 H26 60.000 10.0 3 -2OL sp3_sp3_37 C24 C25 C26 C27 60.000 10.0 3 -2OL sp3_sp3_28 C25 C26 C27 C28 -60.000 10.0 3 -2OL sp3_sp3_19 C26 C27 C28 C29 60.000 10.0 3 -2OL sp3_sp3_10 C27 C28 C29 C24 -60.000 10.0 3 -2OL sp3_sp3_58 O2 C3 C4 N5 180.000 10.0 3 -2OL sp2_sp3_2 C6 N5 C4 C3 120.000 10.0 6 -2OL sp2_sp2_3 N7 C6 N5 C4 0.000 5.0 2 -2OL const_49 N5 C6 N14 C13 180.000 10.0 2 -2OL const_22 N5 C6 N7 C8 180.000 10.0 2 -2OL const_24 C9 C8 N7 C6 180.000 10.0 2 -2OL const_25 C12 C13 C8 C9 0.000 10.0 2 -2OL const_sp2_sp2_3 N7 C8 C9 C10 180.000 5.0 2 -2OL const_sp2_sp2_5 C11 C10 C9 C8 0.000 5.0 2 -2OL const_10 C9 C10 C11 C22 180.000 10.0 2 +2OL sp3_sp3_1 H1 C1 O2 C3 180.000 10.0 3 +2OL const_0 C22 C11 C12 C13 180.000 0.0 1 +2OL const_1 C11 C12 C13 C8 0.000 0.0 1 +2OL const_2 C8 C13 N14 C6 0.000 0.0 1 +2OL sp2_sp2_1 C16 C15 N14 C13 180.000 5.0 2 +2OL const_3 N14 C15 C16 C17 180.000 0.0 1 +2OL const_4 N14 C15 N20 C19 180.000 0.0 1 +2OL const_5 C15 C16 C17 N18 0.000 0.0 1 +2OL const_6 C16 C17 N18 C19 0.000 0.0 1 +2OL const_7 N21 C19 N18 C17 180.000 0.0 1 +2OL const_8 N21 C19 N20 C15 180.000 0.0 1 +2OL sp2_sp2_2 N20 C19 N21 H14 180.000 5.0 2 +2OL sp3_sp3_2 C4 C3 O2 C1 180.000 10.0 3 +2OL sp3_sp3_3 O30 C24 C25 C26 60.000 10.0 3 +2OL sp3_sp3_4 O30 C24 C29 C28 180.000 10.0 3 +2OL sp3_sp3_5 C23 C24 O30 H26 60.000 10.0 3 +2OL sp3_sp3_6 C24 C25 C26 C27 60.000 10.0 3 +2OL sp3_sp3_7 C25 C26 C27 C28 -60.000 10.0 3 +2OL sp3_sp3_8 C26 C27 C28 C29 60.000 10.0 3 +2OL sp3_sp3_9 C27 C28 C29 C24 -60.000 10.0 3 +2OL sp3_sp3_10 O2 C3 C4 N5 180.000 10.0 3 +2OL sp2_sp3_1 C6 N5 C4 C3 120.000 20.0 6 +2OL sp2_sp2_3 N7 C6 N5 C4 0.000 5.0 2 +2OL const_9 N5 C6 N14 C13 180.000 0.0 1 +2OL const_10 N5 C6 N7 C8 180.000 0.0 1 +2OL const_11 C9 C8 N7 C6 180.000 0.0 1 +2OL const_12 C12 C13 C8 C9 0.000 0.0 1 +2OL const_13 N7 C8 C9 C10 180.000 0.0 1 +2OL const_14 C11 C10 C9 C8 0.000 0.0 1 +2OL const_15 C9 C10 C11 C22 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -306,64 +368,102 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -2OL chir_1 C24 O30 C23 C29 both +2OL chir_1 C24 O30 C23 C29 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2OL plan-1 C10 0.020 -2OL plan-1 C11 0.020 -2OL plan-1 C12 0.020 -2OL plan-1 C13 0.020 -2OL plan-1 C15 0.020 -2OL plan-1 C22 0.020 -2OL plan-1 C6 0.020 -2OL plan-1 C8 0.020 -2OL plan-1 C9 0.020 -2OL plan-1 H10 0.020 -2OL plan-1 H11 0.020 -2OL plan-1 H9 0.020 -2OL plan-1 N14 0.020 -2OL plan-1 N5 0.020 -2OL plan-1 N7 0.020 -2OL plan-2 C15 0.020 -2OL plan-2 C16 0.020 -2OL plan-2 C17 0.020 -2OL plan-2 C19 0.020 -2OL plan-2 H12 0.020 -2OL plan-2 H13 0.020 -2OL plan-2 N14 0.020 -2OL plan-2 N18 0.020 -2OL plan-2 N20 0.020 -2OL plan-2 N21 0.020 -2OL plan-3 C4 0.020 -2OL plan-3 C6 0.020 -2OL plan-3 H8 0.020 -2OL plan-3 N5 0.020 -2OL plan-4 C19 0.020 -2OL plan-4 H14 0.020 -2OL plan-4 H15 0.020 -2OL plan-4 N21 0.020 +2OL plan-1 C10 0.020 +2OL plan-1 C11 0.020 +2OL plan-1 C12 0.020 +2OL plan-1 C13 0.020 +2OL plan-1 C22 0.020 +2OL plan-1 C8 0.020 +2OL plan-1 C9 0.020 +2OL plan-1 H10 0.020 +2OL plan-1 H11 0.020 +2OL plan-1 H9 0.020 +2OL plan-1 N14 0.020 +2OL plan-1 N7 0.020 +2OL plan-2 C12 0.020 +2OL plan-2 C13 0.020 +2OL plan-2 C15 0.020 +2OL plan-2 C6 0.020 +2OL plan-2 C8 0.020 +2OL plan-2 C9 0.020 +2OL plan-2 N14 0.020 +2OL plan-2 N5 0.020 +2OL plan-2 N7 0.020 +2OL plan-3 C15 0.020 +2OL plan-3 C16 0.020 +2OL plan-3 C17 0.020 +2OL plan-3 C19 0.020 +2OL plan-3 H12 0.020 +2OL plan-3 H13 0.020 +2OL plan-3 N14 0.020 +2OL plan-3 N18 0.020 +2OL plan-3 N20 0.020 +2OL plan-3 N21 0.020 +2OL plan-4 C4 0.020 +2OL plan-4 C6 0.020 +2OL plan-4 H8 0.020 +2OL plan-4 N5 0.020 +2OL plan-5 C19 0.020 +2OL plan-5 H14 0.020 +2OL plan-5 H15 0.020 +2OL plan-5 N21 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2OL ring-1 C8 YES +2OL ring-1 C9 YES +2OL ring-1 C10 YES +2OL ring-1 C11 YES +2OL ring-1 C12 YES +2OL ring-1 C13 YES +2OL ring-2 C6 YES +2OL ring-2 N7 YES +2OL ring-2 C8 YES +2OL ring-2 C13 YES +2OL ring-2 N14 YES +2OL ring-3 C15 YES +2OL ring-3 C16 YES +2OL ring-3 C17 YES +2OL ring-3 N18 YES +2OL ring-3 C19 YES +2OL ring-3 N20 YES +2OL ring-4 C24 NO +2OL ring-4 C25 NO +2OL ring-4 C26 NO +2OL ring-4 C27 NO +2OL ring-4 C28 NO +2OL ring-4 C29 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2OL SMILES ACDLabs 12.01 OC4(C#Cc1ccc2nc(NCCOC)n(c2c1)c3nc(ncc3)N)CCCCC4 -2OL InChI InChI 1.03 InChI=1S/C22H26N6O2/c1-30-14-13-25-21-26-17-6-5-16(7-11-22(29)9-3-2-4-10-22)15-18(17)28(21)19-8-12-24-20(23)27-19/h5-6,8,12,15,29H,2-4,9-10,13-14H2,1H3,(H,25,26)(H2,23,24,27) -2OL InChIKey InChI 1.03 RZXMIHOUHYSGJO-UHFFFAOYSA-N -2OL SMILES_CANONICAL CACTVS 3.385 COCCNc1nc2ccc(cc2n1c3ccnc(N)n3)C#CC4(O)CCCCC4 -2OL SMILES CACTVS 3.385 COCCNc1nc2ccc(cc2n1c3ccnc(N)n3)C#CC4(O)CCCCC4 -2OL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 COCCNc1nc2ccc(cc2n1c3ccnc(n3)N)C#CC4(CCCCC4)O -2OL SMILES "OpenEye OEToolkits" 1.7.6 COCCNc1nc2ccc(cc2n1c3ccnc(n3)N)C#CC4(CCCCC4)O +2OL SMILES ACDLabs 12.01 "OC4(C#Cc1ccc2nc(NCCOC)n(c2c1)c3nc(ncc3)N)CCCCC4" +2OL InChI InChI 1.03 "InChI=1S/C22H26N6O2/c1-30-14-13-25-21-26-17-6-5-16(7-11-22(29)9-3-2-4-10-22)15-18(17)28(21)19-8-12-24-20(23)27-19/h5-6,8,12,15,29H,2-4,9-10,13-14H2,1H3,(H,25,26)(H2,23,24,27)" +2OL InChIKey InChI 1.03 RZXMIHOUHYSGJO-UHFFFAOYSA-N +2OL SMILES_CANONICAL CACTVS 3.385 "COCCNc1nc2ccc(cc2n1c3ccnc(N)n3)C#CC4(O)CCCCC4" +2OL SMILES CACTVS 3.385 "COCCNc1nc2ccc(cc2n1c3ccnc(N)n3)C#CC4(O)CCCCC4" +2OL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COCCNc1nc2ccc(cc2n1c3ccnc(n3)N)C#CC4(CCCCC4)O" +2OL SMILES "OpenEye OEToolkits" 1.7.6 "COCCNc1nc2ccc(cc2n1c3ccnc(n3)N)C#CC4(CCCCC4)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2OL acedrg 243 "dictionary generator" -2OL acedrg_database 11 "data source" -2OL rdkit 2017.03.2 "Chemoinformatics tool" -2OL refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2OL acedrg 326 "dictionary generator" +2OL acedrg_database 12 "data source" +2OL rdkit 2023.03.3 "Chemoinformatics tool" +2OL servalcat 0.4.120 'optimization tool' diff --git a/2/2OO.cif b/2/2OO.cif index a59158289..b9be3f33e 100644 --- a/2/2OO.cif +++ b/2/2OO.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,119 +7,170 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2OO 2OO 4-[1-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)-1H-benzimidazol-6-yl]-2-methylbut-3-yn-2-ol NON-POLYMER 44 25 . -# +2OO 2OO "4-[1-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)-1H-benzimidazol-6-yl]-2-methylbut-3-yn-2-ol" NON-POLYMER 44 25 . + data_comp_2OO -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2OO C1 C CH3 0 13.321 -36.168 11.789 -2OO C2 C CH2 0 13.814 -36.391 13.194 -2OO N3 N NH1 0 13.017 -35.666 14.174 -2OO C4 C CR5 0 13.053 -34.282 14.287 -2OO N5 N NRD5 0 14.006 -33.521 13.775 -2OO C6 C CR56 0 13.685 -32.205 14.100 -2OO C7 C CR16 0 14.354 -31.014 13.805 -2OO C8 C CR16 0 13.810 -29.824 14.255 -2OO C9 C CR6 0 12.616 -29.793 14.991 -2OO C10 C CR16 0 11.947 -30.982 15.286 -2OO C11 C CR56 0 12.493 -32.182 14.834 -2OO N12 N NR5 0 12.099 -33.517 14.951 -2OO C13 C CR6 0 10.941 -33.994 15.612 -2OO N14 N NRD6 0 10.319 -35.046 15.083 -2OO C15 C CR16 0 9.235 -35.486 15.728 -2OO N16 N NRD6 0 8.751 -34.955 16.841 -2OO C17 C CR6 0 9.446 -33.880 17.331 -2OO N18 N NRD6 0 10.555 -33.389 16.734 -2OO N19 N NH2 0 9.016 -33.292 18.450 -2OO C20 C CSP 0 12.087 -28.533 15.443 -2OO C21 C CSP 0 11.691 -27.495 15.872 -2OO C22 C CT 0 11.185 -26.247 16.466 -2OO C23 C CH3 0 10.086 -26.553 17.467 -2OO C24 C CH3 0 12.323 -25.479 17.113 -2OO O25 O OH1 0 10.634 -25.415 15.430 -2OO H1 H H 0 13.855 -36.696 11.174 -2OO H2 H H 0 13.402 -35.227 11.563 -2OO H3 H H 0 12.390 -36.439 11.728 -2OO H4 H H 0 14.727 -36.111 13.255 -2OO H5 H H 0 13.781 -37.327 13.391 -2OO H6 H H 0 12.507 -36.132 14.709 -2OO H7 H H 0 15.154 -31.024 13.313 -2OO H8 H H 0 14.273 -28.980 14.053 -2OO H9 H H 0 11.141 -30.966 15.783 -2OO H10 H H 0 8.781 -36.230 15.359 -2OO H11 H H 0 8.282 -33.575 18.840 -2OO H12 H H 0 9.466 -32.621 18.794 -2OO H13 H H 0 9.389 -27.076 17.035 -2OO H14 H H 0 9.707 -25.720 17.798 -2OO H15 H H 0 10.455 -27.058 18.212 -2OO H16 H H 0 12.682 -25.994 17.856 -2OO H17 H H 0 11.993 -24.624 17.442 -2OO H18 H H 0 13.025 -25.324 16.458 -2OO H19 H H 0 9.992 -25.821 15.048 +2OO C1 C1 C CH3 0 -5.847 1.138 -1.635 +2OO C2 C2 C CH2 0 -5.287 1.160 -0.248 +2OO N3 N3 N NH1 0 -4.126 0.298 -0.144 +2OO C4 C4 C CR5 0 -2.824 0.681 -0.234 +2OO N5 N5 N N20 0 -2.383 1.929 -0.424 +2OO C6 C6 C CR56 0 -0.992 1.865 -0.463 +2OO C7 C7 C CR16 0 -0.047 2.877 -0.628 +2OO C8 C8 C CR16 0 1.277 2.533 -0.625 +2OO C9 C9 C CR6 0 1.696 1.203 -0.465 +2OO C10 C10 C CR16 0 0.761 0.187 -0.302 +2OO C11 C11 C CR56 0 -0.586 0.537 -0.302 +2OO N12 N12 N NH0 0 -1.759 -0.219 -0.169 +2OO C13 C13 C CR6 0 -1.882 -1.618 0.032 +2OO N14 N14 N N20 0 -0.805 -2.385 -0.112 +2OO C15 C15 C CR16 0 -0.989 -3.688 0.095 +2OO N16 N16 N N20 0 -2.129 -4.272 0.432 +2OO C17 C17 C CR6 0 -3.177 -3.408 0.564 +2OO N18 N18 N N20 0 -3.085 -2.077 0.376 +2OO N19 N19 N NH2 0 -4.361 -3.909 0.902 +2OO C20 C20 C CSP 0 3.104 0.888 -0.470 +2OO C21 C21 C CSP 0 4.272 0.628 -0.471 +2OO C22 C22 C CT 0 5.717 0.308 -0.471 +2OO C23 C23 C CH3 0 6.376 0.916 0.761 +2OO C24 C24 C CH3 0 5.902 -1.201 -0.545 +2OO O25 O25 O OH1 0 6.324 0.847 -1.659 +2OO H1 H1 H H 0 -6.625 1.723 -1.680 +2OO H2 H2 H H 0 -6.111 0.229 -1.864 +2OO H3 H3 H H 0 -5.171 1.448 -2.264 +2OO H4 H4 H H 0 -5.962 0.858 0.374 +2OO H5 H5 H H 0 -5.041 2.066 -0.015 +2OO H6 H6 H H 0 -4.300 -0.547 -0.003 +2OO H7 H7 H H 0 -0.316 3.780 -0.735 +2OO H8 H8 H H 0 1.926 3.212 -0.735 +2OO H9 H9 H H 0 1.039 -0.702 -0.194 +2OO H10 H10 H H 0 -0.226 -4.255 -0.009 +2OO H11 H11 H H 0 -4.456 -4.772 1.032 +2OO H12 H12 H H 0 -5.057 -3.380 0.996 +2OO H13 H13 H H 0 6.246 1.880 0.755 +2OO H14 H14 H H 0 7.331 0.722 0.754 +2OO H15 H15 H H 0 5.975 0.544 1.567 +2OO H16 H16 H H 0 5.506 -1.620 0.240 +2OO H17 H17 H H 0 6.851 -1.415 -0.584 +2OO H18 H18 H H 0 5.464 -1.541 -1.345 +2OO H19 H19 H H 0 6.146 1.672 -1.759 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2OO C1 C(CHHN)(H)3 +2OO C2 C(NC[5a]H)(CH3)(H)2 +2OO N3 N(C[5a]N[5a]2)(CCHH)(H) +2OO C4 C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(NCH){2|C<3>,2|N<2>} +2OO N5 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,3|C<3>} +2OO C6 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>} +2OO C7 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<2>,1|N<3>,2|C<3>} +2OO C8 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>} +2OO C9 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC){1|C<3>,1|H<1>,1|N<3>} +2OO C10 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|H<1>,1|N<2>,3|C<3>} +2OO C11 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>,1|N<3>,2|N<2>} +2OO N12 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(C[6a]N[6a]2){1|H<1>,4|C<3>} +2OO C13 C[6a](N[5a]C[5a,6a]C[5a])(N[6a]C[6a])2{1|H<1>,2|C<3>,2|N<2>,2|N<3>} +2OO N14 N[6a](C[6a]N[5a]N[6a])(C[6a]N[6a]H){3|C<3>} +2OO C15 C[6a](N[6a]C[6a])2(H){1|N<2>,2|N<3>} +2OO N16 N[6a](C[6a]N[6a]H)(C[6a]N[6a]N){1|C<3>} +2OO C17 C[6a](N[6a]C[6a])2(NHH){1|H<1>,1|N<2>,1|N<3>} +2OO N18 N[6a](C[6a]N[5a]N[6a])(C[6a]N[6a]N){3|C<3>} +2OO N19 N(C[6a]N[6a]2)(H)2 +2OO C20 C(C[6a]C[6a]2)(CC) +2OO C21 C(CC[6a])(CCCO) +2OO C22 C(CH3)2(CC)(OH) +2OO C23 C(CCCO)(H)3 +2OO C24 C(CCCO)(H)3 +2OO O25 O(CC3)(H) +2OO H1 H(CCHH) +2OO H2 H(CCHH) +2OO H3 H(CCHH) +2OO H4 H(CCHN) +2OO H5 H(CCHN) +2OO H6 H(NC[5a]C) +2OO H7 H(C[6a]C[5a,6a]C[6a]) +2OO H8 H(C[6a]C[6a]2) +2OO H9 H(C[6a]C[5a,6a]C[6a]) +2OO H10 H(C[6a]N[6a]2) +2OO H11 H(NC[6a]H) +2OO H12 H(NC[6a]H) +2OO H13 H(CCHH) +2OO H14 H(CCHH) +2OO H15 H(CCHH) +2OO H16 H(CCHH) +2OO H17 H(CCHH) +2OO H18 H(CCHH) +2OO H19 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2OO C1 C2 SINGLE n 1.505 0.0159 1.505 0.0159 -2OO C2 N3 SINGLE n 1.454 0.0111 1.454 0.0111 -2OO C6 C7 DOUBLE y 1.393 0.0100 1.393 0.0100 -2OO C7 C8 SINGLE y 1.378 0.0116 1.378 0.0116 -2OO N5 C6 SINGLE y 1.394 0.0100 1.394 0.0100 -2OO C4 N5 DOUBLE y 1.319 0.0100 1.319 0.0100 -2OO C6 C11 SINGLE y 1.399 0.0100 1.399 0.0100 -2OO C8 C9 DOUBLE y 1.399 0.0124 1.399 0.0124 -2OO N3 C4 SINGLE n 1.376 0.0200 1.376 0.0200 -2OO C4 N12 SINGLE y 1.380 0.0152 1.380 0.0152 -2OO C11 N12 SINGLE y 1.394 0.0100 1.394 0.0100 -2OO C10 C11 DOUBLE y 1.389 0.0100 1.389 0.0100 -2OO C9 C10 SINGLE y 1.392 0.0107 1.392 0.0107 -2OO C9 C20 SINGLE n 1.439 0.0120 1.439 0.0120 -2OO N12 C13 SINGLE n 1.411 0.0100 1.411 0.0100 -2OO C20 C21 TRIPLE n 1.191 0.0100 1.191 0.0100 -2OO C13 N14 DOUBLE y 1.327 0.0100 1.327 0.0100 -2OO N14 C15 SINGLE y 1.329 0.0124 1.329 0.0124 -2OO C13 N18 SINGLE y 1.327 0.0100 1.327 0.0100 -2OO C22 O25 SINGLE n 1.437 0.0100 1.437 0.0100 -2OO C21 C22 SINGLE n 1.471 0.0100 1.471 0.0100 -2OO C15 N16 DOUBLE y 1.321 0.0100 1.321 0.0100 -2OO C22 C23 SINGLE n 1.517 0.0132 1.517 0.0132 -2OO C22 C24 SINGLE n 1.517 0.0132 1.517 0.0132 -2OO C17 N18 DOUBLE y 1.348 0.0101 1.348 0.0101 -2OO N16 C17 SINGLE y 1.365 0.0103 1.365 0.0103 -2OO C17 N19 SINGLE n 1.334 0.0100 1.334 0.0100 -2OO C1 H1 SINGLE n 1.089 0.0100 0.971 0.0145 -2OO C1 H2 SINGLE n 1.089 0.0100 0.971 0.0145 -2OO C1 H3 SINGLE n 1.089 0.0100 0.971 0.0145 -2OO C2 H4 SINGLE n 1.089 0.0100 0.957 0.0104 -2OO C2 H5 SINGLE n 1.089 0.0100 0.957 0.0104 -2OO N3 H6 SINGLE n 1.016 0.0100 0.875 0.0106 -2OO C7 H7 SINGLE n 1.082 0.0130 0.940 0.0191 -2OO C8 H8 SINGLE n 1.082 0.0130 0.984 0.0200 -2OO C10 H9 SINGLE n 1.082 0.0130 0.949 0.0200 -2OO C15 H10 SINGLE n 1.082 0.0130 0.946 0.0165 -2OO N19 H11 SINGLE n 1.016 0.0100 0.877 0.0200 -2OO N19 H12 SINGLE n 1.016 0.0100 0.877 0.0200 -2OO C23 H13 SINGLE n 1.089 0.0100 0.973 0.0146 -2OO C23 H14 SINGLE n 1.089 0.0100 0.973 0.0146 -2OO C23 H15 SINGLE n 1.089 0.0100 0.973 0.0146 -2OO C24 H16 SINGLE n 1.089 0.0100 0.973 0.0146 -2OO C24 H17 SINGLE n 1.089 0.0100 0.973 0.0146 -2OO C24 H18 SINGLE n 1.089 0.0100 0.973 0.0146 -2OO O25 H19 SINGLE n 0.970 0.0120 0.848 0.0200 +2OO C1 C2 SINGLE n 1.495 0.0192 1.495 0.0192 +2OO C2 N3 SINGLE n 1.442 0.0161 1.442 0.0161 +2OO C6 C7 DOUBLE y 1.393 0.0100 1.393 0.0100 +2OO C7 C8 SINGLE y 1.367 0.0174 1.367 0.0174 +2OO N5 C6 SINGLE y 1.397 0.0100 1.397 0.0100 +2OO C4 N5 DOUBLE y 1.332 0.0200 1.332 0.0200 +2OO C6 C11 SINGLE y 1.399 0.0100 1.399 0.0100 +2OO C8 C9 DOUBLE y 1.405 0.0100 1.405 0.0100 +2OO N3 C4 SINGLE n 1.351 0.0117 1.351 0.0117 +2OO C4 N12 SINGLE y 1.385 0.0100 1.385 0.0100 +2OO C11 N12 SINGLE y 1.392 0.0100 1.392 0.0100 +2OO C10 C11 DOUBLE y 1.389 0.0100 1.389 0.0100 +2OO C9 C10 SINGLE y 1.392 0.0100 1.392 0.0100 +2OO C9 C20 SINGLE n 1.443 0.0100 1.443 0.0100 +2OO N12 C13 SINGLE n 1.406 0.0100 1.406 0.0100 +2OO C20 C21 TRIPLE n 1.196 0.0100 1.196 0.0100 +2OO C13 N14 DOUBLE y 1.329 0.0100 1.329 0.0100 +2OO N14 C15 SINGLE y 1.332 0.0100 1.332 0.0100 +2OO C13 N18 SINGLE y 1.330 0.0100 1.330 0.0100 +2OO C22 O25 SINGLE n 1.435 0.0100 1.435 0.0100 +2OO C21 C22 SINGLE n 1.479 0.0100 1.479 0.0100 +2OO C15 N16 DOUBLE y 1.325 0.0100 1.325 0.0100 +2OO C22 C23 SINGLE n 1.519 0.0100 1.519 0.0100 +2OO C22 C24 SINGLE n 1.519 0.0100 1.519 0.0100 +2OO C17 N18 DOUBLE y 1.347 0.0185 1.347 0.0185 +2OO N16 C17 SINGLE y 1.366 0.0108 1.366 0.0108 +2OO C17 N19 SINGLE n 1.327 0.0100 1.327 0.0100 +2OO C1 H1 SINGLE n 1.092 0.0100 0.974 0.0137 +2OO C1 H2 SINGLE n 1.092 0.0100 0.974 0.0137 +2OO C1 H3 SINGLE n 1.092 0.0100 0.974 0.0137 +2OO C2 H4 SINGLE n 1.092 0.0100 0.967 0.0132 +2OO C2 H5 SINGLE n 1.092 0.0100 0.967 0.0132 +2OO N3 H6 SINGLE n 1.013 0.0120 0.876 0.0200 +2OO C7 H7 SINGLE n 1.085 0.0150 0.949 0.0200 +2OO C8 H8 SINGLE n 1.085 0.0150 0.945 0.0200 +2OO C10 H9 SINGLE n 1.085 0.0150 0.942 0.0197 +2OO C15 H10 SINGLE n 1.085 0.0150 0.956 0.0108 +2OO N19 H11 SINGLE n 1.013 0.0120 0.877 0.0200 +2OO N19 H12 SINGLE n 1.013 0.0120 0.877 0.0200 +2OO C23 H13 SINGLE n 1.092 0.0100 0.973 0.0153 +2OO C23 H14 SINGLE n 1.092 0.0100 0.973 0.0153 +2OO C23 H15 SINGLE n 1.092 0.0100 0.973 0.0153 +2OO C24 H16 SINGLE n 1.092 0.0100 0.973 0.0153 +2OO C24 H17 SINGLE n 1.092 0.0100 0.973 0.0153 +2OO C24 H18 SINGLE n 1.092 0.0100 0.973 0.0153 +2OO O25 H19 SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -128,82 +178,83 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2OO C2 C1 H1 109.182 1.50 -2OO C2 C1 H2 109.182 1.50 -2OO C2 C1 H3 109.182 1.50 -2OO H1 C1 H2 109.415 1.50 -2OO H1 C1 H3 109.415 1.50 -2OO H2 C1 H3 109.415 1.50 -2OO C1 C2 N3 111.498 1.50 -2OO C1 C2 H4 108.982 1.50 -2OO C1 C2 H5 108.982 1.50 -2OO N3 C2 H4 109.211 1.50 -2OO N3 C2 H5 109.211 1.50 -2OO H4 C2 H5 107.790 1.50 -2OO C2 N3 C4 121.134 2.32 -2OO C2 N3 H6 119.089 2.52 -2OO C4 N3 H6 119.777 1.87 -2OO N5 C4 N3 125.187 2.83 -2OO N5 C4 N12 110.427 1.50 -2OO N3 C4 N12 124.387 1.89 -2OO C6 N5 C4 105.723 1.50 -2OO C7 C6 N5 130.269 1.50 -2OO C7 C6 C11 119.743 1.50 -2OO N5 C6 C11 109.987 1.50 -2OO C6 C7 C8 117.897 1.50 -2OO C6 C7 H7 120.903 1.50 -2OO C8 C7 H7 121.200 1.50 -2OO C7 C8 C9 121.566 1.50 -2OO C7 C8 H8 119.098 1.50 -2OO C9 C8 H8 119.337 1.50 -2OO C8 C9 C10 120.302 1.50 -2OO C8 C9 C20 119.587 1.50 -2OO C10 C9 C20 120.110 1.50 -2OO C11 C10 C9 118.815 1.50 -2OO C11 C10 H9 120.828 1.50 -2OO C9 C10 H9 120.356 1.50 -2OO C6 C11 N12 106.351 1.50 -2OO C6 C11 C10 121.676 1.50 -2OO N12 C11 C10 131.972 1.50 -2OO C4 N12 C11 107.512 1.50 -2OO C4 N12 C13 127.100 2.43 -2OO C11 N12 C13 125.388 1.50 -2OO N12 C13 N14 117.569 1.50 -2OO N12 C13 N18 117.569 1.50 -2OO N14 C13 N18 124.863 1.50 -2OO C13 N14 C15 116.384 1.63 -2OO N14 C15 N16 124.391 1.50 -2OO N14 C15 H10 117.568 1.50 -2OO N16 C15 H10 118.040 1.50 -2OO C15 N16 C17 115.002 1.50 -2OO N18 C17 N16 123.072 1.50 -2OO N18 C17 N19 118.191 1.50 -2OO N16 C17 N19 118.738 1.64 -2OO C13 N18 C17 116.288 1.50 -2OO C17 N19 H11 119.826 1.50 -2OO C17 N19 H12 119.826 1.50 -2OO H11 N19 H12 120.348 1.96 -2OO C9 C20 C21 177.148 2.11 -2OO C20 C21 C22 177.225 1.72 -2OO O25 C22 C21 109.191 1.50 -2OO O25 C22 C23 107.932 2.16 -2OO O25 C22 C24 107.932 2.16 -2OO C21 C22 C23 110.170 1.50 -2OO C21 C22 C24 110.170 1.50 -2OO C23 C22 C24 111.537 1.50 -2OO C22 C23 H13 109.579 1.50 -2OO C22 C23 H14 109.579 1.50 -2OO C22 C23 H15 109.579 1.50 -2OO H13 C23 H14 109.441 1.50 -2OO H13 C23 H15 109.441 1.50 -2OO H14 C23 H15 109.441 1.50 -2OO C22 C24 H16 109.579 1.50 -2OO C22 C24 H17 109.579 1.50 -2OO C22 C24 H18 109.579 1.50 -2OO H16 C24 H17 109.441 1.50 -2OO H16 C24 H18 109.441 1.50 -2OO H17 C24 H18 109.441 1.50 -2OO C22 O25 H19 109.320 1.50 +2OO C2 C1 H1 109.339 1.50 +2OO C2 C1 H2 109.339 1.50 +2OO C2 C1 H3 109.339 1.50 +2OO H1 C1 H2 109.405 1.50 +2OO H1 C1 H3 109.405 1.50 +2OO H2 C1 H3 109.405 1.50 +2OO C1 C2 N3 110.727 1.69 +2OO C1 C2 H4 109.316 1.50 +2OO C1 C2 H5 109.316 1.50 +2OO N3 C2 H4 109.158 1.50 +2OO N3 C2 H5 109.158 1.50 +2OO H4 C2 H5 108.480 1.50 +2OO C2 N3 C4 122.211 3.00 +2OO C2 N3 H6 119.236 3.00 +2OO C4 N3 H6 118.553 3.00 +2OO N5 C4 N3 126.886 1.50 +2OO N5 C4 N12 110.595 1.50 +2OO N3 C4 N12 122.518 1.50 +2OO C6 N5 C4 105.829 1.50 +2OO C7 C6 N5 130.925 1.50 +2OO C7 C6 C11 119.572 1.50 +2OO N5 C6 C11 109.503 3.00 +2OO C6 C7 C8 117.430 1.50 +2OO C6 C7 H7 121.187 1.50 +2OO C8 C7 H7 121.383 1.50 +2OO C7 C8 C9 121.522 1.50 +2OO C7 C8 H8 119.081 1.50 +2OO C9 C8 H8 119.398 1.50 +2OO C8 C9 C10 120.446 1.50 +2OO C8 C9 C20 119.814 1.67 +2OO C10 C9 C20 119.741 1.50 +2OO C11 C10 C9 118.052 1.50 +2OO C11 C10 H9 121.071 1.50 +2OO C9 C10 H9 120.877 1.50 +2OO C6 C11 N12 106.436 1.50 +2OO C6 C11 C10 122.978 1.50 +2OO N12 C11 C10 130.585 1.50 +2OO C4 N12 C11 107.637 1.50 +2OO C4 N12 C13 126.669 3.00 +2OO C11 N12 C13 125.694 1.95 +2OO N12 C13 N14 117.210 1.50 +2OO N12 C13 N18 117.210 1.50 +2OO N14 C13 N18 125.580 1.50 +2OO C13 N14 C15 114.762 1.50 +2OO N14 C15 N16 125.804 1.50 +2OO N14 C15 H10 117.149 1.90 +2OO N16 C15 H10 117.048 1.50 +2OO C15 N16 C17 114.052 1.50 +2OO N18 C17 N16 124.458 2.05 +2OO N18 C17 N19 117.761 1.84 +2OO N16 C17 N19 117.781 2.47 +2OO C13 N18 C17 115.344 1.50 +2OO C17 N19 H11 119.879 3.00 +2OO C17 N19 H12 119.879 3.00 +2OO H11 N19 H12 120.242 3.00 +2OO C9 C20 C21 180.000 3.00 +2OO C20 C21 C22 180.000 3.00 +2OO O25 C22 C21 109.352 1.79 +2OO O25 C22 C23 108.191 3.00 +2OO O25 C22 C24 108.191 3.00 +2OO C21 C22 C23 109.930 1.50 +2OO C21 C22 C24 109.930 1.50 +2OO C23 C22 C24 111.160 1.50 +2OO C22 C23 H13 109.503 1.50 +2OO C22 C23 H14 109.503 1.50 +2OO C22 C23 H15 109.503 1.50 +2OO H13 C23 H14 109.423 1.92 +2OO H13 C23 H15 109.423 1.92 +2OO H14 C23 H15 109.423 1.92 +2OO C22 C24 H16 109.503 1.50 +2OO C22 C24 H17 109.503 1.50 +2OO C22 C24 H18 109.503 1.50 +2OO H16 C24 H17 109.423 1.92 +2OO H16 C24 H18 109.423 1.92 +2OO H17 C24 H18 109.423 1.92 +2OO C22 O25 H19 108.762 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -214,32 +265,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2OO sp3_sp3_1 H1 C1 C2 N3 180.000 10.0 3 -2OO const_29 C6 C11 N12 C4 0.000 10.0 2 -2OO sp2_sp2_5 N14 C13 N12 C4 180.000 5.0 2 -2OO const_34 N12 C13 N14 C15 180.000 10.0 2 -2OO const_48 N12 C13 N18 C17 180.000 10.0 2 -2OO const_35 N16 C15 N14 C13 0.000 10.0 2 -2OO const_37 N14 C15 N16 C17 0.000 10.0 2 -2OO const_40 N19 C17 N16 C15 180.000 10.0 2 -2OO const_42 N19 C17 N18 C13 180.000 10.0 2 -2OO sp2_sp2_9 N18 C17 N19 H11 180.000 5.0 2 -2OO other_tor_3 C9 C20 C21 C22 180.000 10.0 1 -2OO sp2_sp3_2 C4 N3 C2 C1 120.000 10.0 6 -2OO sp3_sp3_16 O25 C22 C23 H13 60.000 10.0 3 -2OO sp3_sp3_22 O25 C22 C24 H16 180.000 10.0 3 -2OO sp3_sp3_11 C21 C22 O25 H19 60.000 10.0 3 -2OO sp2_sp2_3 N5 C4 N3 C2 0.000 5.0 2 -2OO const_45 N3 C4 N12 C11 180.000 10.0 2 -2OO const_22 N3 C4 N5 C6 180.000 10.0 2 -2OO const_24 C7 C6 N5 C4 180.000 10.0 2 -2OO const_26 N12 C11 C6 C7 180.000 10.0 2 -2OO const_sp2_sp2_3 N5 C6 C7 C8 180.000 5.0 2 -2OO const_sp2_sp2_5 C6 C7 C8 C9 0.000 5.0 2 -2OO const_10 C7 C8 C9 C20 180.000 10.0 2 -2OO other_tor_1 C21 C20 C9 C8 90.000 10.0 1 -2OO const_14 C11 C10 C9 C20 180.000 10.0 2 -2OO const_17 C9 C10 C11 C6 0.000 10.0 2 +2OO sp3_sp3_1 H1 C1 C2 N3 180.000 10.0 3 +2OO const_0 C6 C11 N12 C4 0.000 0.0 1 +2OO sp2_sp2_1 N14 C13 N12 C4 180.000 5.0 2 +2OO const_1 N12 C13 N14 C15 180.000 0.0 1 +2OO const_2 N12 C13 N18 C17 180.000 0.0 1 +2OO const_3 N16 C15 N14 C13 0.000 0.0 1 +2OO const_4 N14 C15 N16 C17 0.000 0.0 1 +2OO const_5 N19 C17 N16 C15 180.000 0.0 1 +2OO const_6 N19 C17 N18 C13 180.000 0.0 1 +2OO sp2_sp2_2 N18 C17 N19 H11 180.000 5.0 2 +2OO sp2_sp3_1 C4 N3 C2 C1 120.000 20.0 6 +2OO sp3_sp3_2 O25 C22 C23 H13 60.000 10.0 3 +2OO sp3_sp3_3 O25 C22 C24 H16 180.000 10.0 3 +2OO sp3_sp3_4 C21 C22 O25 H19 60.000 10.0 3 +2OO sp2_sp2_3 N5 C4 N3 C2 0.000 5.0 2 +2OO const_7 N3 C4 N12 C11 180.000 0.0 1 +2OO const_8 N3 C4 N5 C6 180.000 0.0 1 +2OO const_9 C7 C6 N5 C4 180.000 0.0 1 +2OO const_10 N12 C11 C6 C7 180.000 0.0 1 +2OO const_11 N5 C6 C7 C8 180.000 0.0 1 +2OO const_12 C6 C7 C8 C9 0.000 0.0 1 +2OO const_13 C7 C8 C9 C20 180.000 0.0 1 +2OO const_14 C11 C10 C9 C20 180.000 0.0 1 +2OO const_15 C9 C10 C11 C6 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -248,63 +298,95 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -2OO chir_1 C22 O25 C21 C23 both +2OO chir_1 C22 O25 C21 C23 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2OO plan-1 C10 0.020 -2OO plan-1 C11 0.020 -2OO plan-1 C13 0.020 -2OO plan-1 C20 0.020 -2OO plan-1 C4 0.020 -2OO plan-1 C6 0.020 -2OO plan-1 C7 0.020 -2OO plan-1 C8 0.020 -2OO plan-1 C9 0.020 -2OO plan-1 H7 0.020 -2OO plan-1 H8 0.020 -2OO plan-1 H9 0.020 -2OO plan-1 N12 0.020 -2OO plan-1 N3 0.020 -2OO plan-1 N5 0.020 -2OO plan-2 C13 0.020 -2OO plan-2 C15 0.020 -2OO plan-2 C17 0.020 -2OO plan-2 H10 0.020 -2OO plan-2 N12 0.020 -2OO plan-2 N14 0.020 -2OO plan-2 N16 0.020 -2OO plan-2 N18 0.020 -2OO plan-2 N19 0.020 -2OO plan-3 C2 0.020 -2OO plan-3 C4 0.020 -2OO plan-3 H6 0.020 -2OO plan-3 N3 0.020 -2OO plan-4 C17 0.020 -2OO plan-4 H11 0.020 -2OO plan-4 H12 0.020 -2OO plan-4 N19 0.020 +2OO plan-1 C10 0.020 +2OO plan-1 C11 0.020 +2OO plan-1 C13 0.020 +2OO plan-1 C4 0.020 +2OO plan-1 C6 0.020 +2OO plan-1 C7 0.020 +2OO plan-1 N12 0.020 +2OO plan-1 N3 0.020 +2OO plan-1 N5 0.020 +2OO plan-2 C10 0.020 +2OO plan-2 C11 0.020 +2OO plan-2 C20 0.020 +2OO plan-2 C6 0.020 +2OO plan-2 C7 0.020 +2OO plan-2 C8 0.020 +2OO plan-2 C9 0.020 +2OO plan-2 H7 0.020 +2OO plan-2 H8 0.020 +2OO plan-2 H9 0.020 +2OO plan-2 N12 0.020 +2OO plan-2 N5 0.020 +2OO plan-3 C13 0.020 +2OO plan-3 C15 0.020 +2OO plan-3 C17 0.020 +2OO plan-3 H10 0.020 +2OO plan-3 N12 0.020 +2OO plan-3 N14 0.020 +2OO plan-3 N16 0.020 +2OO plan-3 N18 0.020 +2OO plan-3 N19 0.020 +2OO plan-4 C2 0.020 +2OO plan-4 C4 0.020 +2OO plan-4 H6 0.020 +2OO plan-4 N3 0.020 +2OO plan-5 C17 0.020 +2OO plan-5 H11 0.020 +2OO plan-5 H12 0.020 +2OO plan-5 N19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2OO ring-1 C4 YES +2OO ring-1 N5 YES +2OO ring-1 C6 YES +2OO ring-1 C11 YES +2OO ring-1 N12 YES +2OO ring-2 C6 YES +2OO ring-2 C7 YES +2OO ring-2 C8 YES +2OO ring-2 C9 YES +2OO ring-2 C10 YES +2OO ring-2 C11 YES +2OO ring-3 C13 YES +2OO ring-3 N14 YES +2OO ring-3 C15 YES +2OO ring-3 N16 YES +2OO ring-3 C17 YES +2OO ring-3 N18 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2OO SMILES ACDLabs 12.01 n2c1ccc(C#CC(O)(C)C)cc1n(c2NCC)c3ncnc(n3)N -2OO InChI InChI 1.03 InChI=1S/C17H19N7O/c1-4-19-15-22-12-6-5-11(7-8-17(2,3)25)9-13(12)24(15)16-21-10-20-14(18)23-16/h5-6,9-10,25H,4H2,1-3H3,(H,19,22)(H2,18,20,21,23) -2OO InChIKey InChI 1.03 NDZPPXQOOUNQTQ-UHFFFAOYSA-N -2OO SMILES_CANONICAL CACTVS 3.385 CCNc1nc2ccc(cc2n1c3ncnc(N)n3)C#CC(C)(C)O -2OO SMILES CACTVS 3.385 CCNc1nc2ccc(cc2n1c3ncnc(N)n3)C#CC(C)(C)O -2OO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CCNc1nc2ccc(cc2n1c3ncnc(n3)N)C#CC(C)(C)O -2OO SMILES "OpenEye OEToolkits" 1.7.6 CCNc1nc2ccc(cc2n1c3ncnc(n3)N)C#CC(C)(C)O +2OO SMILES ACDLabs 12.01 "n2c1ccc(C#CC(O)(C)C)cc1n(c2NCC)c3ncnc(n3)N" +2OO InChI InChI 1.03 "InChI=1S/C17H19N7O/c1-4-19-15-22-12-6-5-11(7-8-17(2,3)25)9-13(12)24(15)16-21-10-20-14(18)23-16/h5-6,9-10,25H,4H2,1-3H3,(H,19,22)(H2,18,20,21,23)" +2OO InChIKey InChI 1.03 NDZPPXQOOUNQTQ-UHFFFAOYSA-N +2OO SMILES_CANONICAL CACTVS 3.385 "CCNc1nc2ccc(cc2n1c3ncnc(N)n3)C#CC(C)(C)O" +2OO SMILES CACTVS 3.385 "CCNc1nc2ccc(cc2n1c3ncnc(N)n3)C#CC(C)(C)O" +2OO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCNc1nc2ccc(cc2n1c3ncnc(n3)N)C#CC(C)(C)O" +2OO SMILES "OpenEye OEToolkits" 1.7.6 "CCNc1nc2ccc(cc2n1c3ncnc(n3)N)C#CC(C)(C)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2OO acedrg 243 "dictionary generator" -2OO acedrg_database 11 "data source" -2OO rdkit 2017.03.2 "Chemoinformatics tool" -2OO refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2OO acedrg 326 "dictionary generator" +2OO acedrg_database 12 "data source" +2OO rdkit 2023.03.3 "Chemoinformatics tool" +2OO servalcat 0.4.120 'optimization tool' diff --git a/2/2OQ.cif b/2/2OQ.cif index 14afcb5cf..27dd0ce33 100644 --- a/2/2OQ.cif +++ b/2/2OQ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,124 +7,177 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2OQ 2OQ 1-{[1-(4-amino-1,3,5-triazin-2-yl)-2-methyl-1H-benzimidazol-6-yl]ethynyl}cyclohexanol NON-POLYMER 46 26 . -# +2OQ 2OQ "1-{[1-(4-amino-1,3,5-triazin-2-yl)-2-methyl-1H-benzimidazol-6-yl]ethynyl}cyclohexanol" NON-POLYMER 46 26 . + data_comp_2OQ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2OQ C1 C CH3 0 -18.532 -4.137 13.801 -2OQ C2 C CR5 0 -18.784 -2.694 14.040 -2OQ N3 N NRD5 0 -17.975 -1.735 13.668 -2OQ C4 C CR56 0 -18.549 -0.530 14.067 -2OQ C5 C CR16 0 -18.089 0.780 13.911 -2OQ C6 C CR16 0 -18.863 1.814 14.407 -2OQ C7 C CR6 0 -20.085 1.573 15.053 -2OQ C8 C CR16 0 -20.545 0.264 15.210 -2OQ C9 C CR56 0 -19.767 -0.780 14.711 -2OQ N10 N NR5 0 -19.920 -2.170 14.693 -2OQ C11 C CR6 0 -21.008 -2.898 15.239 -2OQ N12 N NRD6 0 -21.560 -2.455 16.367 -2OQ C13 C CR16 0 -22.582 -3.164 16.856 -2OQ N14 N NRD6 0 -23.061 -4.272 16.310 -2OQ C15 C CR6 0 -22.438 -4.677 15.159 -2OQ N16 N NRD6 0 -21.409 -3.998 14.603 -2OQ N17 N NH2 0 -22.865 -5.787 14.553 -2OQ C18 C CSP 0 -20.851 2.682 15.557 -2OQ C19 C CSP 0 -21.434 3.632 15.991 -2OQ C20 C CT 0 -22.194 4.773 16.558 -2OQ C21 C CH2 0 -23.608 4.319 16.966 -2OQ C22 C CH2 0 -24.393 5.424 17.659 -2OQ C23 C CH2 0 -23.645 5.971 18.864 -2OQ C24 C CH2 0 -22.253 6.443 18.479 -2OQ C25 C CH2 0 -21.458 5.346 17.784 -2OQ O26 O OH1 0 -22.310 5.819 15.580 -2OQ H1 H H 0 -18.701 -4.636 14.617 -2OQ H2 H H 0 -17.608 -4.264 13.532 -2OQ H3 H H 0 -19.119 -4.457 13.097 -2OQ H4 H H 0 -17.273 0.953 13.479 -2OQ H5 H H 0 -18.548 2.740 14.302 -2OQ H6 H H 0 -21.368 0.097 15.646 -2OQ H7 H H 0 -22.985 -2.853 17.653 -2OQ H8 H H 0 -23.671 -6.093 14.716 -2OQ H9 H H 0 -22.336 -6.213 13.995 -2OQ H10 H H 0 -24.097 4.024 16.143 -2OQ H11 H H 0 -23.523 3.531 17.579 -2OQ H12 H H 0 -25.263 5.070 17.951 -2OQ H13 H H 0 -24.562 6.153 17.022 -2OQ H14 H H 0 -23.575 5.272 19.548 -2OQ H15 H H 0 -24.149 6.721 19.246 -2OQ H16 H H 0 -21.773 6.729 19.288 -2OQ H17 H H 0 -22.327 7.221 17.882 -2OQ H18 H H 0 -20.575 5.710 17.482 -2OQ H19 H H 0 -21.284 4.598 18.428 -2OQ H20 H H 0 -22.718 5.520 14.898 +2OQ C1 C1 C CH3 0 -18.543 -4.116 13.777 +2OQ C2 C2 C CR5 0 -18.821 -2.677 14.040 +2OQ N3 N3 N N20 0 -17.976 -1.738 13.713 +2OQ C4 C4 C CR56 0 -18.538 -0.533 14.119 +2OQ C5 C5 C CR16 0 -18.049 0.766 13.987 +2OQ C6 C6 C CR16 0 -18.809 1.795 14.473 +2OQ C7 C7 C CR6 0 -20.047 1.572 15.096 +2OQ C8 C8 C CR16 0 -20.540 0.279 15.235 +2OQ C9 C9 C CR56 0 -19.769 -0.765 14.736 +2OQ N10 N10 N NH0 0 -19.950 -2.163 14.715 +2OQ C11 C11 C CR6 0 -21.086 -2.870 15.200 +2OQ N12 N12 N N20 0 -21.740 -2.353 16.238 +2OQ C13 C13 C CR16 0 -22.786 -3.056 16.673 +2OQ N14 N14 N N20 0 -23.195 -4.222 16.199 +2OQ C15 C15 C CR6 0 -22.444 -4.692 15.159 +2OQ N16 N16 N N20 0 -21.375 -4.048 14.651 +2OQ N17 N17 N NH2 0 -22.784 -5.858 14.620 +2OQ C18 C18 C CSP 0 -20.796 2.695 15.593 +2OQ C19 C19 C CSP 0 -21.408 3.633 16.019 +2OQ C20 C20 C CT 0 -22.157 4.796 16.553 +2OQ C21 C21 C CH2 0 -23.583 4.356 16.932 +2OQ C22 C22 C CH2 0 -24.376 5.427 17.671 +2OQ C23 C23 C CH2 0 -23.612 5.975 18.883 +2OQ C24 C24 C CH2 0 -22.183 6.433 18.528 +2OQ C25 C25 C CH2 0 -21.409 5.357 17.777 +2OQ O26 O26 O OH1 0 -22.190 5.823 15.546 +2OQ H1 H1 H H 0 -18.698 -4.631 14.585 +2OQ H2 H2 H H 0 -17.617 -4.223 13.502 +2OQ H3 H3 H H 0 -19.126 -4.435 13.069 +2OQ H4 H4 H H 0 -17.216 0.931 13.564 +2OQ H5 H5 H H 0 -18.488 2.680 14.386 +2OQ H6 H6 H H 0 -21.367 0.125 15.652 +2OQ H7 H7 H H 0 -23.281 -2.688 17.403 +2OQ H8 H8 H H 0 -23.475 -6.303 14.928 +2OQ H9 H9 H H 0 -22.318 -6.193 13.955 +2OQ H10 H10 H H 0 -23.528 3.554 17.494 +2OQ H11 H11 H H 0 -24.064 4.112 16.114 +2OQ H12 H12 H H 0 -25.222 5.051 17.969 +2OQ H13 H13 H H 0 -24.573 6.158 17.060 +2OQ H14 H14 H H 0 -23.565 5.279 19.575 +2OQ H15 H15 H H 0 -24.109 6.735 19.257 +2OQ H16 H16 H H 0 -22.231 7.235 17.979 +2OQ H17 H17 H H 0 -21.707 6.659 19.346 +2OQ H18 H18 H H 0 -20.554 5.731 17.477 +2OQ H19 H19 H H 0 -21.210 4.619 18.391 +2OQ H20 H20 H H 0 -22.504 5.554 14.804 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2OQ C1 C(C[5a]N[5a]2)(H)3 +2OQ C2 C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CH3){2|C<3>,2|N<2>} +2OQ N3 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,3|C<3>} +2OQ C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>} +2OQ C5 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<2>,1|N<3>,2|C<3>} +2OQ C6 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>} +2OQ C7 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC){1|C<3>,1|H<1>,1|N<3>} +2OQ C8 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|H<1>,1|N<2>,3|C<3>} +2OQ C9 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<2>,1|C<3>,1|C<4>,1|H<1>,2|N<2>} +2OQ N10 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]N[6a]2){1|H<1>,4|C<3>} +2OQ C11 C[6a](N[5a]C[5a,6a]C[5a])(N[6a]C[6a])2{1|C<4>,1|H<1>,1|N<3>,2|C<3>,2|N<2>} +2OQ N12 N[6a](C[6a]N[5a]N[6a])(C[6a]N[6a]H){3|C<3>} +2OQ C13 C[6a](N[6a]C[6a])2(H){1|N<2>,2|N<3>} +2OQ N14 N[6a](C[6a]N[6a]H)(C[6a]N[6a]N){1|C<3>} +2OQ C15 C[6a](N[6a]C[6a])2(NHH){1|H<1>,1|N<2>,1|N<3>} +2OQ N16 N[6a](C[6a]N[5a]N[6a])(C[6a]N[6a]N){3|C<3>} +2OQ N17 N(C[6a]N[6a]2)(H)2 +2OQ C18 C(C[6a]C[6a]2)(CC[6]) +2OQ C19 C(C[6]C[6]2O)(CC[6a]) +2OQ C20 C[6](C[6]C[6]HH)2(CC)(OH){1|C<4>,4|H<1>} +2OQ C21 C[6](C[6]C[6]CO)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>} +2OQ C22 C[6](C[6]C[6]HH)2(H)2{1|C<2>,1|C<4>,1|O<2>,2|H<1>} +2OQ C23 C[6](C[6]C[6]HH)2(H)2{1|C<4>,4|H<1>} +2OQ C24 C[6](C[6]C[6]HH)2(H)2{1|C<2>,1|C<4>,1|O<2>,2|H<1>} +2OQ C25 C[6](C[6]C[6]CO)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>} +2OQ O26 O(C[6]C[6]2C)(H) +2OQ H1 H(CC[5a]HH) +2OQ H2 H(CC[5a]HH) +2OQ H3 H(CC[5a]HH) +2OQ H4 H(C[6a]C[5a,6a]C[6a]) +2OQ H5 H(C[6a]C[6a]2) +2OQ H6 H(C[6a]C[5a,6a]C[6a]) +2OQ H7 H(C[6a]N[6a]2) +2OQ H8 H(NC[6a]H) +2OQ H9 H(NC[6a]H) +2OQ H10 H(C[6]C[6]2H) +2OQ H11 H(C[6]C[6]2H) +2OQ H12 H(C[6]C[6]2H) +2OQ H13 H(C[6]C[6]2H) +2OQ H14 H(C[6]C[6]2H) +2OQ H15 H(C[6]C[6]2H) +2OQ H16 H(C[6]C[6]2H) +2OQ H17 H(C[6]C[6]2H) +2OQ H18 H(C[6]C[6]2H) +2OQ H19 H(C[6]C[6]2H) +2OQ H20 H(OC[6]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2OQ N3 C4 SINGLE y 1.395 0.0100 1.395 0.0100 -2OQ C2 N3 DOUBLE y 1.307 0.0100 1.307 0.0100 -2OQ C1 C2 SINGLE n 1.483 0.0100 1.483 0.0100 -2OQ C4 C5 DOUBLE y 1.393 0.0100 1.393 0.0100 -2OQ C5 C6 SINGLE y 1.378 0.0116 1.378 0.0116 -2OQ C4 C9 SINGLE y 1.399 0.0100 1.399 0.0100 -2OQ C2 N10 SINGLE y 1.392 0.0164 1.392 0.0164 -2OQ C6 C7 DOUBLE y 1.399 0.0124 1.399 0.0124 -2OQ C9 N10 SINGLE y 1.394 0.0100 1.394 0.0100 -2OQ C8 C9 DOUBLE y 1.389 0.0100 1.389 0.0100 -2OQ N10 C11 SINGLE n 1.411 0.0100 1.411 0.0100 -2OQ C7 C8 SINGLE y 1.392 0.0107 1.392 0.0107 -2OQ C7 C18 SINGLE n 1.439 0.0120 1.439 0.0120 -2OQ C11 N16 SINGLE y 1.327 0.0100 1.327 0.0100 -2OQ C15 N16 DOUBLE y 1.348 0.0101 1.348 0.0101 -2OQ C15 N17 SINGLE n 1.334 0.0100 1.334 0.0100 -2OQ C11 N12 DOUBLE y 1.327 0.0100 1.327 0.0100 -2OQ C18 C19 TRIPLE n 1.196 0.0100 1.196 0.0100 -2OQ N14 C15 SINGLE y 1.365 0.0103 1.365 0.0103 -2OQ C20 O26 SINGLE n 1.435 0.0100 1.435 0.0100 -2OQ C19 C20 SINGLE n 1.482 0.0100 1.482 0.0100 -2OQ N12 C13 SINGLE y 1.329 0.0124 1.329 0.0124 -2OQ C20 C21 SINGLE n 1.538 0.0100 1.538 0.0100 -2OQ C21 C22 SINGLE n 1.520 0.0100 1.520 0.0100 -2OQ C20 C25 SINGLE n 1.538 0.0100 1.538 0.0100 -2OQ C13 N14 DOUBLE y 1.321 0.0100 1.321 0.0100 -2OQ C22 C23 SINGLE n 1.516 0.0136 1.516 0.0136 -2OQ C24 C25 SINGLE n 1.520 0.0100 1.520 0.0100 -2OQ C23 C24 SINGLE n 1.516 0.0136 1.516 0.0136 -2OQ C1 H1 SINGLE n 1.089 0.0100 0.971 0.0200 -2OQ C1 H2 SINGLE n 1.089 0.0100 0.971 0.0200 -2OQ C1 H3 SINGLE n 1.089 0.0100 0.971 0.0200 -2OQ C5 H4 SINGLE n 1.082 0.0130 0.940 0.0191 -2OQ C6 H5 SINGLE n 1.082 0.0130 0.984 0.0200 -2OQ C8 H6 SINGLE n 1.082 0.0130 0.949 0.0200 -2OQ C13 H7 SINGLE n 1.082 0.0130 0.946 0.0165 -2OQ N17 H8 SINGLE n 1.016 0.0100 0.877 0.0200 -2OQ N17 H9 SINGLE n 1.016 0.0100 0.877 0.0200 -2OQ C21 H10 SINGLE n 1.089 0.0100 1.002 0.0200 -2OQ C21 H11 SINGLE n 1.089 0.0100 1.002 0.0200 -2OQ C22 H12 SINGLE n 1.089 0.0100 0.983 0.0100 -2OQ C22 H13 SINGLE n 1.089 0.0100 0.983 0.0100 -2OQ C23 H14 SINGLE n 1.089 0.0100 0.981 0.0138 -2OQ C23 H15 SINGLE n 1.089 0.0100 0.981 0.0138 -2OQ C24 H16 SINGLE n 1.089 0.0100 0.983 0.0100 -2OQ C24 H17 SINGLE n 1.089 0.0100 0.983 0.0100 -2OQ C25 H18 SINGLE n 1.089 0.0100 1.002 0.0200 -2OQ C25 H19 SINGLE n 1.089 0.0100 1.002 0.0200 -2OQ O26 H20 SINGLE n 0.970 0.0120 0.848 0.0200 +2OQ N3 C4 SINGLE y 1.394 0.0100 1.394 0.0100 +2OQ C2 N3 DOUBLE y 1.304 0.0100 1.304 0.0100 +2OQ C1 C2 SINGLE n 1.487 0.0100 1.487 0.0100 +2OQ C4 C5 DOUBLE y 1.393 0.0100 1.393 0.0100 +2OQ C5 C6 SINGLE y 1.367 0.0174 1.367 0.0174 +2OQ C4 C9 SINGLE y 1.399 0.0100 1.399 0.0100 +2OQ C2 N10 SINGLE y 1.386 0.0152 1.386 0.0152 +2OQ C6 C7 DOUBLE y 1.405 0.0100 1.405 0.0100 +2OQ C9 N10 SINGLE y 1.396 0.0124 1.396 0.0124 +2OQ C8 C9 DOUBLE y 1.389 0.0100 1.389 0.0100 +2OQ N10 C11 SINGLE n 1.411 0.0100 1.411 0.0100 +2OQ C7 C8 SINGLE y 1.392 0.0100 1.392 0.0100 +2OQ C7 C18 SINGLE n 1.438 0.0102 1.438 0.0102 +2OQ C11 N16 SINGLE y 1.330 0.0100 1.330 0.0100 +2OQ C15 N16 DOUBLE y 1.347 0.0185 1.347 0.0185 +2OQ C15 N17 SINGLE n 1.327 0.0100 1.327 0.0100 +2OQ C11 N12 DOUBLE y 1.329 0.0100 1.329 0.0100 +2OQ C18 C19 TRIPLE n 1.199 0.0114 1.199 0.0114 +2OQ N14 C15 SINGLE y 1.366 0.0108 1.366 0.0108 +2OQ C20 O26 SINGLE n 1.435 0.0100 1.435 0.0100 +2OQ C19 C20 SINGLE n 1.482 0.0100 1.482 0.0100 +2OQ N12 C13 SINGLE y 1.332 0.0100 1.332 0.0100 +2OQ C20 C21 SINGLE n 1.532 0.0100 1.532 0.0100 +2OQ C21 C22 SINGLE n 1.517 0.0101 1.517 0.0101 +2OQ C20 C25 SINGLE n 1.532 0.0100 1.532 0.0100 +2OQ C13 N14 DOUBLE y 1.325 0.0100 1.325 0.0100 +2OQ C22 C23 SINGLE n 1.515 0.0198 1.515 0.0198 +2OQ C24 C25 SINGLE n 1.517 0.0101 1.517 0.0101 +2OQ C23 C24 SINGLE n 1.524 0.0200 1.524 0.0200 +2OQ C1 H1 SINGLE n 1.092 0.0100 0.971 0.0200 +2OQ C1 H2 SINGLE n 1.092 0.0100 0.971 0.0200 +2OQ C1 H3 SINGLE n 1.092 0.0100 0.971 0.0200 +2OQ C5 H4 SINGLE n 1.085 0.0150 0.949 0.0200 +2OQ C6 H5 SINGLE n 1.085 0.0150 0.945 0.0200 +2OQ C8 H6 SINGLE n 1.085 0.0150 0.942 0.0197 +2OQ C13 H7 SINGLE n 1.085 0.0150 0.956 0.0108 +2OQ N17 H8 SINGLE n 1.013 0.0120 0.877 0.0200 +2OQ N17 H9 SINGLE n 1.013 0.0120 0.877 0.0200 +2OQ C21 H10 SINGLE n 1.092 0.0100 0.980 0.0175 +2OQ C21 H11 SINGLE n 1.092 0.0100 0.980 0.0175 +2OQ C22 H12 SINGLE n 1.092 0.0100 0.973 0.0140 +2OQ C22 H13 SINGLE n 1.092 0.0100 0.973 0.0140 +2OQ C23 H14 SINGLE n 1.092 0.0100 0.982 0.0143 +2OQ C23 H15 SINGLE n 1.092 0.0100 0.982 0.0143 +2OQ C24 H16 SINGLE n 1.092 0.0100 0.973 0.0140 +2OQ C24 H17 SINGLE n 1.092 0.0100 0.973 0.0140 +2OQ C25 H18 SINGLE n 1.092 0.0100 0.980 0.0175 +2OQ C25 H19 SINGLE n 1.092 0.0100 0.980 0.0175 +2OQ O26 H20 SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -133,91 +185,92 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2OQ C2 C1 H1 109.483 1.50 -2OQ C2 C1 H2 109.483 1.50 -2OQ C2 C1 H3 109.483 1.50 -2OQ H1 C1 H2 109.308 2.38 -2OQ H1 C1 H3 109.308 2.38 -2OQ H2 C1 H3 109.308 2.38 -2OQ N3 C2 C1 125.708 1.50 -2OQ N3 C2 N10 109.934 1.50 -2OQ C1 C2 N10 124.358 1.50 -2OQ C4 N3 C2 106.144 1.50 -2OQ N3 C4 C5 130.286 1.50 -2OQ N3 C4 C9 109.971 1.50 -2OQ C5 C4 C9 119.743 1.50 -2OQ C4 C5 C6 117.897 1.50 -2OQ C4 C5 H4 120.903 1.50 -2OQ C6 C5 H4 121.200 1.50 -2OQ C5 C6 C7 121.566 1.50 -2OQ C5 C6 H5 119.098 1.50 -2OQ C7 C6 H5 119.337 1.50 -2OQ C6 C7 C8 120.302 1.50 -2OQ C6 C7 C18 119.587 1.50 -2OQ C8 C7 C18 120.110 1.50 -2OQ C9 C8 C7 118.815 1.50 -2OQ C9 C8 H6 120.828 1.50 -2OQ C7 C8 H6 120.356 1.50 -2OQ C4 C9 N10 106.335 1.50 -2OQ C4 C9 C8 121.676 1.50 -2OQ N10 C9 C8 131.989 1.50 -2OQ C2 N10 C9 107.617 1.50 -2OQ C2 N10 C11 127.048 2.43 -2OQ C9 N10 C11 125.336 1.50 -2OQ N10 C11 N16 117.569 1.50 -2OQ N10 C11 N12 117.569 1.50 -2OQ N16 C11 N12 124.863 1.50 -2OQ C11 N12 C13 116.384 1.63 -2OQ N12 C13 N14 124.391 1.50 -2OQ N12 C13 H7 117.568 1.50 -2OQ N14 C13 H7 118.040 1.50 -2OQ C15 N14 C13 115.002 1.50 -2OQ N16 C15 N17 118.191 1.50 -2OQ N16 C15 N14 123.072 1.50 -2OQ N17 C15 N14 118.738 1.64 -2OQ C11 N16 C15 116.288 1.50 -2OQ C15 N17 H8 119.826 1.50 -2OQ C15 N17 H9 119.826 1.50 -2OQ H8 N17 H9 120.348 1.96 -2OQ C7 C18 C19 177.856 1.50 -2OQ C18 C19 C20 176.950 1.93 -2OQ O26 C20 C19 110.081 1.50 -2OQ O26 C20 C21 108.450 1.98 -2OQ O26 C20 C25 108.450 1.98 -2OQ C19 C20 C21 110.386 1.50 -2OQ C19 C20 C25 110.386 1.50 -2OQ C21 C20 C25 109.940 1.50 -2OQ C20 C21 C22 111.486 1.50 -2OQ C20 C21 H10 108.060 1.50 -2OQ C20 C21 H11 108.060 1.50 -2OQ C22 C21 H10 109.231 1.50 -2OQ C22 C21 H11 109.231 1.50 -2OQ H10 C21 H11 107.751 1.50 -2OQ C21 C22 C23 111.300 1.50 -2OQ C21 C22 H12 109.417 1.50 -2OQ C21 C22 H13 109.417 1.50 -2OQ C23 C22 H12 109.386 1.50 -2OQ C23 C22 H13 109.386 1.50 -2OQ H12 C22 H13 108.036 1.50 -2OQ C22 C23 C24 111.038 1.50 -2OQ C22 C23 H14 109.386 1.50 -2OQ C22 C23 H15 109.386 1.50 -2OQ C24 C23 H14 109.386 1.50 -2OQ C24 C23 H15 109.386 1.50 -2OQ H14 C23 H15 108.036 1.50 -2OQ C25 C24 C23 111.300 1.50 -2OQ C25 C24 H16 109.417 1.50 -2OQ C25 C24 H17 109.417 1.50 -2OQ C23 C24 H16 109.386 1.50 -2OQ C23 C24 H17 109.386 1.50 -2OQ H16 C24 H17 108.036 1.50 -2OQ C20 C25 C24 111.486 1.50 -2OQ C20 C25 H18 108.060 1.50 -2OQ C20 C25 H19 108.060 1.50 -2OQ C24 C25 H18 109.231 1.50 -2OQ C24 C25 H19 109.231 1.50 -2OQ H18 C25 H19 107.751 1.50 -2OQ C20 O26 H20 108.409 2.31 +2OQ C2 C1 H1 109.481 1.50 +2OQ C2 C1 H2 109.481 1.50 +2OQ C2 C1 H3 109.481 1.50 +2OQ H1 C1 H2 109.274 3.00 +2OQ H1 C1 H3 109.274 3.00 +2OQ H2 C1 H3 109.274 3.00 +2OQ N3 C2 C1 124.630 1.50 +2OQ N3 C2 N10 111.366 1.50 +2OQ C1 C2 N10 124.003 1.99 +2OQ C4 N3 C2 105.741 1.50 +2OQ N3 C4 C5 130.113 1.50 +2OQ N3 C4 C9 110.315 1.50 +2OQ C5 C4 C9 119.572 1.50 +2OQ C4 C5 C6 117.430 1.50 +2OQ C4 C5 H4 121.187 1.50 +2OQ C6 C5 H4 121.383 1.50 +2OQ C5 C6 C7 121.522 1.50 +2OQ C5 C6 H5 119.081 1.50 +2OQ C7 C6 H5 119.398 1.50 +2OQ C6 C7 C8 120.446 1.50 +2OQ C6 C7 C18 119.243 1.95 +2OQ C8 C7 C18 120.311 1.50 +2OQ C9 C8 C7 118.052 1.50 +2OQ C9 C8 H6 121.071 1.50 +2OQ C7 C8 H6 120.877 1.50 +2OQ C4 C9 N10 105.898 1.50 +2OQ C4 C9 C8 122.978 1.50 +2OQ N10 C9 C8 131.123 1.50 +2OQ C2 N10 C9 106.680 1.50 +2OQ C2 N10 C11 127.147 3.00 +2OQ C9 N10 C11 126.173 1.95 +2OQ N10 C11 N16 117.210 1.50 +2OQ N10 C11 N12 117.210 1.50 +2OQ N16 C11 N12 125.580 1.50 +2OQ C11 N12 C13 114.762 1.50 +2OQ N12 C13 N14 125.804 1.50 +2OQ N12 C13 H7 117.149 1.90 +2OQ N14 C13 H7 117.048 1.50 +2OQ C15 N14 C13 114.052 1.50 +2OQ N16 C15 N17 117.761 1.84 +2OQ N16 C15 N14 124.458 2.05 +2OQ N17 C15 N14 117.781 2.47 +2OQ C11 N16 C15 115.344 1.50 +2OQ C15 N17 H8 119.879 3.00 +2OQ C15 N17 H9 119.879 3.00 +2OQ H8 N17 H9 120.242 3.00 +2OQ C7 C18 C19 180.000 3.00 +2OQ C18 C19 C20 180.000 3.00 +2OQ O26 C20 C19 109.852 1.94 +2OQ O26 C20 C21 108.556 3.00 +2OQ O26 C20 C25 108.556 3.00 +2OQ C19 C20 C21 110.216 1.50 +2OQ C19 C20 C25 110.216 1.50 +2OQ C21 C20 C25 109.820 1.50 +2OQ C20 C21 C22 111.934 1.50 +2OQ C20 C21 H10 108.828 1.50 +2OQ C20 C21 H11 108.828 1.50 +2OQ C22 C21 H10 109.170 1.50 +2OQ C22 C21 H11 109.170 1.50 +2OQ H10 C21 H11 107.787 1.50 +2OQ C21 C22 C23 111.235 1.50 +2OQ C21 C22 H12 109.422 1.50 +2OQ C21 C22 H13 109.422 1.50 +2OQ C23 C22 H12 109.360 1.50 +2OQ C23 C22 H13 109.360 1.50 +2OQ H12 C22 H13 108.037 1.50 +2OQ C22 C23 C24 111.147 2.99 +2OQ C22 C23 H14 109.360 1.50 +2OQ C22 C23 H15 109.360 1.50 +2OQ C24 C23 H14 109.360 1.50 +2OQ C24 C23 H15 109.360 1.50 +2OQ H14 C23 H15 108.037 1.50 +2OQ C25 C24 C23 111.235 1.50 +2OQ C25 C24 H16 109.422 1.50 +2OQ C25 C24 H17 109.422 1.50 +2OQ C23 C24 H16 109.360 1.50 +2OQ C23 C24 H17 109.360 1.50 +2OQ H16 C24 H17 108.037 1.50 +2OQ C20 C25 C24 111.934 1.50 +2OQ C20 C25 H18 108.828 1.50 +2OQ C20 C25 H19 108.828 1.50 +2OQ C24 C25 H18 109.170 1.50 +2OQ C24 C25 H19 109.170 1.50 +2OQ H18 C25 H19 107.787 1.50 +2OQ C20 O26 H20 110.786 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -228,34 +281,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2OQ sp2_sp3_1 N3 C2 C1 H1 150.000 10.0 6 -2OQ const_48 N10 C11 N12 C13 180.000 10.0 2 -2OQ const_sp2_sp2_2 N10 C11 N16 C15 180.000 5.0 2 -2OQ const_sp2_sp2_9 N14 C13 N12 C11 0.000 5.0 2 -2OQ const_sp2_sp2_7 N12 C13 N14 C15 0.000 5.0 2 -2OQ const_sp2_sp2_6 N17 C15 N14 C13 180.000 5.0 2 -2OQ const_sp2_sp2_4 N17 C15 N16 C11 180.000 5.0 2 -2OQ sp2_sp2_5 N16 C15 N17 H8 180.000 5.0 2 -2OQ other_tor_3 C7 C18 C19 C20 180.000 10.0 1 -2OQ sp3_sp3_7 O26 C20 C21 C22 180.000 10.0 3 -2OQ sp3_sp3_52 O26 C20 C25 C24 60.000 10.0 3 -2OQ sp3_sp3_47 C19 C20 O26 H20 60.000 10.0 3 -2OQ const_12 C1 C2 N3 C4 180.000 10.0 2 -2OQ const_45 C1 C2 N10 C9 180.000 10.0 2 -2OQ sp3_sp3_10 C20 C21 C22 C23 -60.000 10.0 3 -2OQ sp3_sp3_19 C21 C22 C23 C24 60.000 10.0 3 -2OQ sp3_sp3_28 C22 C23 C24 C25 -60.000 10.0 3 -2OQ sp3_sp3_37 C23 C24 C25 C20 60.000 10.0 3 -2OQ const_14 C5 C4 N3 C2 180.000 10.0 2 -2OQ const_25 N3 C4 C5 C6 180.000 10.0 2 -2OQ const_15 N3 C4 C9 N10 0.000 10.0 2 -2OQ const_27 C4 C5 C6 C7 0.000 10.0 2 -2OQ const_32 C5 C6 C7 C18 180.000 10.0 2 -2OQ other_tor_1 C19 C18 C7 C6 90.000 10.0 1 -2OQ const_37 C18 C7 C8 C9 180.000 10.0 2 -2OQ const_39 C7 C8 C9 C4 0.000 10.0 2 -2OQ const_19 C4 C9 N10 C2 0.000 10.0 2 -2OQ sp2_sp2_1 N16 C11 N10 C2 180.000 5.0 2 +2OQ sp2_sp3_1 N3 C2 C1 H1 150.000 20.0 6 +2OQ const_0 N10 C11 N12 C13 180.000 0.0 1 +2OQ const_1 N10 C11 N16 C15 180.000 0.0 1 +2OQ const_2 N14 C13 N12 C11 0.000 0.0 1 +2OQ const_3 N12 C13 N14 C15 0.000 0.0 1 +2OQ const_4 N17 C15 N14 C13 180.000 0.0 1 +2OQ const_5 N17 C15 N16 C11 180.000 0.0 1 +2OQ sp2_sp2_1 N16 C15 N17 H8 180.000 5.0 2 +2OQ sp3_sp3_1 O26 C20 C21 C22 180.000 10.0 3 +2OQ sp3_sp3_2 O26 C20 C25 C24 60.000 10.0 3 +2OQ sp3_sp3_3 C19 C20 O26 H20 60.000 10.0 3 +2OQ const_6 C1 C2 N3 C4 180.000 0.0 1 +2OQ const_7 C1 C2 N10 C9 180.000 0.0 1 +2OQ sp3_sp3_4 C20 C21 C22 C23 -60.000 10.0 3 +2OQ sp3_sp3_5 C21 C22 C23 C24 60.000 10.0 3 +2OQ sp3_sp3_6 C22 C23 C24 C25 -60.000 10.0 3 +2OQ sp3_sp3_7 C23 C24 C25 C20 60.000 10.0 3 +2OQ const_8 C5 C4 N3 C2 180.000 0.0 1 +2OQ const_9 N3 C4 C5 C6 180.000 0.0 1 +2OQ const_10 N3 C4 C9 N10 0.000 0.0 1 +2OQ const_11 C4 C5 C6 C7 0.000 0.0 1 +2OQ const_12 C5 C6 C7 C18 180.000 0.0 1 +2OQ const_13 C18 C7 C8 C9 180.000 0.0 1 +2OQ const_14 C7 C8 C9 C4 0.000 0.0 1 +2OQ const_15 C4 C9 N10 C2 0.000 0.0 1 +2OQ sp2_sp2_2 N16 C11 N10 C2 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -264,59 +316,97 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -2OQ chir_1 C20 O26 C19 C21 both +2OQ chir_1 C20 O26 C19 C21 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2OQ plan-1 C1 0.020 -2OQ plan-1 C11 0.020 -2OQ plan-1 C18 0.020 -2OQ plan-1 C2 0.020 -2OQ plan-1 C4 0.020 -2OQ plan-1 C5 0.020 -2OQ plan-1 C6 0.020 -2OQ plan-1 C7 0.020 -2OQ plan-1 C8 0.020 -2OQ plan-1 C9 0.020 -2OQ plan-1 H4 0.020 -2OQ plan-1 H5 0.020 -2OQ plan-1 H6 0.020 -2OQ plan-1 N10 0.020 -2OQ plan-1 N3 0.020 -2OQ plan-2 C11 0.020 -2OQ plan-2 C13 0.020 -2OQ plan-2 C15 0.020 -2OQ plan-2 H7 0.020 -2OQ plan-2 N10 0.020 -2OQ plan-2 N12 0.020 -2OQ plan-2 N14 0.020 -2OQ plan-2 N16 0.020 -2OQ plan-2 N17 0.020 -2OQ plan-3 C15 0.020 -2OQ plan-3 H8 0.020 -2OQ plan-3 H9 0.020 -2OQ plan-3 N17 0.020 +2OQ plan-1 C11 0.020 +2OQ plan-1 C13 0.020 +2OQ plan-1 C15 0.020 +2OQ plan-1 H7 0.020 +2OQ plan-1 N10 0.020 +2OQ plan-1 N12 0.020 +2OQ plan-1 N14 0.020 +2OQ plan-1 N16 0.020 +2OQ plan-1 N17 0.020 +2OQ plan-2 C1 0.020 +2OQ plan-2 C11 0.020 +2OQ plan-2 C2 0.020 +2OQ plan-2 C4 0.020 +2OQ plan-2 C5 0.020 +2OQ plan-2 C8 0.020 +2OQ plan-2 C9 0.020 +2OQ plan-2 N10 0.020 +2OQ plan-2 N3 0.020 +2OQ plan-3 C18 0.020 +2OQ plan-3 C4 0.020 +2OQ plan-3 C5 0.020 +2OQ plan-3 C6 0.020 +2OQ plan-3 C7 0.020 +2OQ plan-3 C8 0.020 +2OQ plan-3 C9 0.020 +2OQ plan-3 H4 0.020 +2OQ plan-3 H5 0.020 +2OQ plan-3 H6 0.020 +2OQ plan-3 N10 0.020 +2OQ plan-3 N3 0.020 +2OQ plan-4 C15 0.020 +2OQ plan-4 H8 0.020 +2OQ plan-4 H9 0.020 +2OQ plan-4 N17 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2OQ ring-1 C11 YES +2OQ ring-1 N12 YES +2OQ ring-1 C13 YES +2OQ ring-1 N14 YES +2OQ ring-1 C15 YES +2OQ ring-1 N16 YES +2OQ ring-2 C20 NO +2OQ ring-2 C21 NO +2OQ ring-2 C22 NO +2OQ ring-2 C23 NO +2OQ ring-2 C24 NO +2OQ ring-2 C25 NO +2OQ ring-3 C2 YES +2OQ ring-3 N3 YES +2OQ ring-3 C4 YES +2OQ ring-3 C9 YES +2OQ ring-3 N10 YES +2OQ ring-4 C4 YES +2OQ ring-4 C5 YES +2OQ ring-4 C6 YES +2OQ ring-4 C7 YES +2OQ ring-4 C8 YES +2OQ ring-4 C9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2OQ SMILES ACDLabs 12.01 n3c2ccc(C#CC1(O)CCCCC1)cc2n(c3C)c4ncnc(n4)N -2OQ InChI InChI 1.03 InChI=1S/C19H20N6O/c1-13-23-15-6-5-14(7-10-19(26)8-3-2-4-9-19)11-16(15)25(13)18-22-12-21-17(20)24-18/h5-6,11-12,26H,2-4,8-9H2,1H3,(H2,20,21,22,24) -2OQ InChIKey InChI 1.03 RSIUBEYNBJJYTG-UHFFFAOYSA-N -2OQ SMILES_CANONICAL CACTVS 3.385 Cc1nc2ccc(cc2n1c3ncnc(N)n3)C#CC4(O)CCCCC4 -2OQ SMILES CACTVS 3.385 Cc1nc2ccc(cc2n1c3ncnc(N)n3)C#CC4(O)CCCCC4 -2OQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 Cc1nc2ccc(cc2n1c3ncnc(n3)N)C#CC4(CCCCC4)O -2OQ SMILES "OpenEye OEToolkits" 1.7.6 Cc1nc2ccc(cc2n1c3ncnc(n3)N)C#CC4(CCCCC4)O +2OQ SMILES ACDLabs 12.01 "n3c2ccc(C#CC1(O)CCCCC1)cc2n(c3C)c4ncnc(n4)N" +2OQ InChI InChI 1.03 "InChI=1S/C19H20N6O/c1-13-23-15-6-5-14(7-10-19(26)8-3-2-4-9-19)11-16(15)25(13)18-22-12-21-17(20)24-18/h5-6,11-12,26H,2-4,8-9H2,1H3,(H2,20,21,22,24)" +2OQ InChIKey InChI 1.03 RSIUBEYNBJJYTG-UHFFFAOYSA-N +2OQ SMILES_CANONICAL CACTVS 3.385 "Cc1nc2ccc(cc2n1c3ncnc(N)n3)C#CC4(O)CCCCC4" +2OQ SMILES CACTVS 3.385 "Cc1nc2ccc(cc2n1c3ncnc(N)n3)C#CC4(O)CCCCC4" +2OQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1nc2ccc(cc2n1c3ncnc(n3)N)C#CC4(CCCCC4)O" +2OQ SMILES "OpenEye OEToolkits" 1.7.6 "Cc1nc2ccc(cc2n1c3ncnc(n3)N)C#CC4(CCCCC4)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2OQ acedrg 243 "dictionary generator" -2OQ acedrg_database 11 "data source" -2OQ rdkit 2017.03.2 "Chemoinformatics tool" -2OQ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2OQ acedrg 326 "dictionary generator" +2OQ acedrg_database 12 "data source" +2OQ rdkit 2023.03.3 "Chemoinformatics tool" +2OQ servalcat 0.4.120 'optimization tool' diff --git a/2/2P6.cif b/2/2P6.cif index 59751985f..61b173e42 100644 --- a/2/2P6.cif +++ b/2/2P6.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,131 +7,188 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2P6 2P6 (2S)-1-[1-(4-phenylbutanoyl)-L-prolyl]pyrrolidine-2-carbonitrile NON-POLYMER 50 25 . -# +2P6 2P6 "(2S)-1-[1-(4-phenylbutanoyl)-L-prolyl]pyrrolidine-2-carbonitrile" NON-POLYMER 50 25 . + data_comp_2P6 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2P6 C17 C CH2 0 42.969 37.277 86.471 -2P6 C18 C CH2 0 44.330 37.144 85.746 -2P6 C19 C CH2 0 45.527 37.452 86.637 -2P6 C20 C CR6 0 45.850 36.369 87.639 -2P6 C21 C CR16 0 45.592 36.546 88.994 -2P6 C25 C CR16 0 46.412 35.166 87.226 -2P6 C22 C CR16 0 45.890 35.546 89.911 -2P6 C24 C CR16 0 46.710 34.168 88.145 -2P6 C23 C CR16 0 46.449 34.358 89.485 -2P6 C15 C C 0 41.766 37.007 85.591 -2P6 O16 O O 0 41.925 36.616 84.434 -2P6 N14 N NR5 0 40.530 37.226 86.085 -2P6 C10 C CH1 0 39.329 37.148 85.243 -2P6 C8 C C 0 39.284 38.312 84.246 -2P6 O9 O O 0 39.575 39.447 84.623 -2P6 C11 C CH2 0 38.168 37.274 86.243 -2P6 C12 C CH2 0 38.781 36.965 87.585 -2P6 C13 C CH2 0 40.179 37.516 87.485 -2P6 C1 C CSP 0 37.717 39.984 82.088 -2P6 N2 N NSP 0 36.760 40.620 82.155 -2P6 C3 C CH1 0 38.898 39.118 81.953 -2P6 C4 C CH2 0 38.911 38.343 80.642 -2P6 C5 C CH2 0 38.080 37.132 80.973 -2P6 C6 C CH2 0 38.493 36.778 82.386 -2P6 N7 N NR5 0 38.922 38.062 82.966 -2P6 H17 H H 0 42.897 38.181 86.837 -2P6 H17A H H 0 42.955 36.655 87.226 -2P6 H18 H H 0 44.342 37.756 84.976 -2P6 H18A H H 0 44.420 36.226 85.402 -2P6 H19 H H 0 45.351 38.289 87.118 -2P6 H19A H H 0 46.312 37.597 86.066 -2P6 H21 H H 0 45.210 37.356 89.293 -2P6 H25 H H 0 46.594 35.028 86.310 -2P6 H22 H H 0 45.710 35.681 90.828 -2P6 H24 H H 0 47.092 33.356 87.850 -2P6 H23 H H 0 46.651 33.679 90.109 -2P6 H10 H H 0 39.306 36.255 84.774 -2P6 H11 H H 0 37.456 36.634 86.030 -2P6 H11A H H 0 37.790 38.181 86.236 -2P6 H12 H H 0 38.798 35.999 87.749 -2P6 H12A H H 0 38.284 37.402 88.307 -2P6 H13 H H 0 40.196 38.479 87.663 -2P6 H13A H H 0 40.781 37.062 88.110 -2P6 H3 H H 0 39.716 39.675 82.007 -2P6 H4 H H 0 38.505 38.864 79.914 -2P6 H4A H H 0 39.825 38.087 80.388 -2P6 H5 H H 0 38.274 36.394 80.357 -2P6 H5A H H 0 37.123 37.340 80.931 -2P6 H6 H H 0 39.231 36.133 82.387 -2P6 H6A H H 0 37.741 36.403 82.891 +2P6 C17 C17 C CH2 0 42.794 37.128 86.907 +2P6 C18 C18 C CH2 0 44.014 37.984 86.471 +2P6 C19 C19 C CH2 0 44.990 38.317 87.611 +2P6 C20 C20 C CR6 0 45.708 37.144 88.247 +2P6 C21 C21 C CR16 0 45.316 36.646 89.486 +2P6 C25 C25 C CR16 0 46.783 36.533 87.608 +2P6 C22 C22 C CR16 0 45.974 35.571 90.062 +2P6 C24 C24 C CR16 0 47.438 35.458 88.190 +2P6 C23 C23 C CR16 0 47.033 34.981 89.413 +2P6 C15 C15 C C 0 41.742 36.864 85.845 +2P6 O16 O16 O O 0 42.169 36.498 84.738 +2P6 N14 N14 N NH0 0 40.408 36.989 86.069 +2P6 C10 C10 C CH1 0 39.439 36.775 84.982 +2P6 C8 C8 C C 0 39.506 37.902 83.936 +2P6 O9 O9 O O 0 39.869 39.028 84.293 +2P6 C11 C11 C CH2 0 38.066 36.785 85.681 +2P6 C12 C12 C CH2 0 38.380 36.593 87.143 +2P6 C13 C13 C CH2 0 39.708 37.281 87.337 +2P6 C1 C1 C CSP 0 37.948 39.627 81.886 +2P6 N2 N2 N NSP 0 37.052 40.324 82.063 +2P6 C3 C3 C CH1 0 39.100 38.732 81.659 +2P6 C4 C4 C CH2 0 38.982 38.024 80.308 +2P6 C5 C5 C CH2 0 38.250 36.754 80.638 +2P6 C6 C6 C CH2 0 38.771 36.367 82.000 +2P6 N7 N7 N NH0 0 39.138 37.648 82.647 +2P6 H17 H17 H H 0 43.124 36.266 87.233 +2P6 H17A H17A H H 0 42.381 37.565 87.673 +2P6 H18 H18 H H 0 43.689 38.823 86.082 +2P6 H18A H18A H H 0 44.503 37.505 85.769 +2P6 H19 H19 H H 0 44.499 38.802 88.306 +2P6 H19A H19A H H 0 45.661 38.941 87.265 +2P6 H21 H21 H H 0 44.588 37.045 89.937 +2P6 H25 H25 H H 0 47.068 36.853 86.767 +2P6 H22 H22 H H 0 45.695 35.245 90.902 +2P6 H24 H24 H H 0 48.165 35.054 87.744 +2P6 H23 H23 H H 0 47.481 34.250 89.808 +2P6 H10 H10 H H 0 39.629 35.877 84.575 +2P6 H11 H11 H H 0 37.499 36.051 85.346 +2P6 H11A H11A H H 0 37.595 37.640 85.534 +2P6 H12 H12 H H 0 38.445 35.635 87.367 +2P6 H12A H12A H H 0 37.687 37.005 87.708 +2P6 H13 H13 H H 0 40.182 36.904 88.112 +2P6 H13A H13A H H 0 39.595 38.250 87.469 +2P6 H3 H3 H H 0 39.921 39.281 81.671 +2P6 H4 H4 H H 0 39.871 37.832 79.929 +2P6 H4A H4A H H 0 38.472 38.567 79.664 +2P6 H5 H5 H H 0 38.447 36.054 79.978 +2P6 H5A H5A H H 0 37.278 36.901 80.664 +2P6 H6 H6 H H 0 39.556 35.781 81.921 +2P6 H6A H6A H H 0 38.078 35.895 82.512 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2P6 C17 C(CN[5]O)(CCHH)(H)2 +2P6 C18 C(CC[6a]HH)(CCHH)(H)2 +2P6 C19 C(C[6a]C[6a]2)(CCHH)(H)2 +2P6 C20 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +2P6 C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +2P6 C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +2P6 C22 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +2P6 C24 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +2P6 C23 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +2P6 C15 C(N[5]C[5]2)(CCHH)(O) +2P6 O16 O(CN[5]C) +2P6 N14 N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>} +2P6 C10 C[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O)(H){4|H<1>} +2P6 C8 C(C[5]C[5]N[5]H)(N[5]C[5]2)(O) +2P6 O9 O(CC[5]N[5]) +2P6 C11 C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>} +2P6 C12 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|H<1>,2|C<3>} +2P6 C13 C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>} +2P6 C1 C(C[5]C[5]N[5]H)(N) +2P6 N2 N(CC[5]) +2P6 C3 C[5](C[5]C[5]HH)(N[5]C[5]C)(CN)(H){4|H<1>} +2P6 C4 C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>} +2P6 C5 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<2>,1|C<3>,1|H<1>} +2P6 C6 C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<2>,3|H<1>} +2P6 N7 N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){4|H<1>} +2P6 H17 H(CCCH) +2P6 H17A H(CCCH) +2P6 H18 H(CCCH) +2P6 H18A H(CCCH) +2P6 H19 H(CC[6a]CH) +2P6 H19A H(CC[6a]CH) +2P6 H21 H(C[6a]C[6a]2) +2P6 H25 H(C[6a]C[6a]2) +2P6 H22 H(C[6a]C[6a]2) +2P6 H24 H(C[6a]C[6a]2) +2P6 H23 H(C[6a]C[6a]2) +2P6 H10 H(C[5]C[5]N[5]C) +2P6 H11 H(C[5]C[5]2H) +2P6 H11A H(C[5]C[5]2H) +2P6 H12 H(C[5]C[5]2H) +2P6 H12A H(C[5]C[5]2H) +2P6 H13 H(C[5]C[5]N[5]H) +2P6 H13A H(C[5]C[5]N[5]H) +2P6 H3 H(C[5]C[5]N[5]C) +2P6 H4 H(C[5]C[5]2H) +2P6 H4A H(C[5]C[5]2H) +2P6 H5 H(C[5]C[5]2H) +2P6 H5A H(C[5]C[5]2H) +2P6 H6 H(C[5]C[5]N[5]H) +2P6 H6A H(C[5]C[5]N[5]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2P6 C1 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -2P6 C1 C3 SINGLE n 1.470 0.0108 1.470 0.0108 -2P6 C3 C4 SINGLE n 1.523 0.0107 1.523 0.0107 -2P6 C3 N7 SINGLE n 1.457 0.0141 1.457 0.0141 -2P6 C4 C5 SINGLE n 1.511 0.0200 1.511 0.0200 -2P6 C5 C6 SINGLE n 1.514 0.0149 1.514 0.0149 -2P6 C6 N7 SINGLE n 1.470 0.0100 1.470 0.0100 -2P6 C8 N7 SINGLE n 1.346 0.0100 1.346 0.0100 -2P6 C8 O9 DOUBLE n 1.229 0.0108 1.229 0.0108 -2P6 C10 C8 SINGLE n 1.527 0.0100 1.527 0.0100 -2P6 C10 C11 SINGLE n 1.533 0.0100 1.533 0.0100 -2P6 N14 C10 SINGLE n 1.464 0.0100 1.464 0.0100 -2P6 C11 C12 SINGLE n 1.508 0.0200 1.508 0.0200 -2P6 C12 C13 SINGLE n 1.512 0.0163 1.512 0.0163 -2P6 N14 C13 SINGLE n 1.472 0.0100 1.472 0.0100 -2P6 C15 N14 SINGLE n 1.342 0.0100 1.342 0.0100 -2P6 C15 O16 DOUBLE n 1.227 0.0149 1.227 0.0149 -2P6 C17 C15 SINGLE n 1.504 0.0184 1.504 0.0184 -2P6 C17 C18 SINGLE n 1.545 0.0153 1.545 0.0153 -2P6 C18 C19 SINGLE n 1.524 0.0200 1.524 0.0200 -2P6 C19 C20 SINGLE n 1.510 0.0100 1.510 0.0100 -2P6 C20 C21 DOUBLE y 1.385 0.0111 1.385 0.0111 -2P6 C20 C25 SINGLE y 1.385 0.0111 1.385 0.0111 -2P6 C21 C22 SINGLE y 1.386 0.0100 1.386 0.0100 -2P6 C22 C23 DOUBLE y 1.376 0.0124 1.376 0.0124 -2P6 C24 C23 SINGLE y 1.374 0.0127 1.374 0.0127 -2P6 C25 C24 DOUBLE y 1.386 0.0100 1.386 0.0100 -2P6 C17 H17 SINGLE n 1.089 0.0100 0.978 0.0200 -2P6 C17 H17A SINGLE n 1.089 0.0100 0.978 0.0200 -2P6 C18 H18 SINGLE n 1.089 0.0100 0.984 0.0164 -2P6 C18 H18A SINGLE n 1.089 0.0100 0.984 0.0164 -2P6 C19 H19 SINGLE n 1.089 0.0100 0.981 0.0150 -2P6 C19 H19A SINGLE n 1.089 0.0100 0.981 0.0150 -2P6 C21 H21 SINGLE n 1.082 0.0130 0.944 0.0174 -2P6 C25 H25 SINGLE n 1.082 0.0130 0.944 0.0174 -2P6 C22 H22 SINGLE n 1.082 0.0130 0.944 0.0175 -2P6 C24 H24 SINGLE n 1.082 0.0130 0.944 0.0175 -2P6 C23 H23 SINGLE n 1.082 0.0130 0.944 0.0161 -2P6 C10 H10 SINGLE n 1.089 0.0100 1.012 0.0200 -2P6 C11 H11 SINGLE n 1.089 0.0100 0.981 0.0200 -2P6 C11 H11A SINGLE n 1.089 0.0100 0.981 0.0200 -2P6 C12 H12 SINGLE n 1.089 0.0100 0.980 0.0200 -2P6 C12 H12A SINGLE n 1.089 0.0100 0.980 0.0200 -2P6 C13 H13 SINGLE n 1.089 0.0100 0.980 0.0200 -2P6 C13 H13A SINGLE n 1.089 0.0100 0.980 0.0200 -2P6 C3 H3 SINGLE n 1.089 0.0100 0.991 0.0142 -2P6 C4 H4 SINGLE n 1.089 0.0100 0.983 0.0137 -2P6 C4 H4A SINGLE n 1.089 0.0100 0.983 0.0137 -2P6 C5 H5 SINGLE n 1.089 0.0100 0.980 0.0169 -2P6 C5 H5A SINGLE n 1.089 0.0100 0.980 0.0169 -2P6 C6 H6 SINGLE n 1.089 0.0100 0.980 0.0159 -2P6 C6 H6A SINGLE n 1.089 0.0100 0.980 0.0159 +2P6 C1 N2 TRIPLE n 1.149 0.0190 1.149 0.0190 +2P6 C1 C3 SINGLE n 1.473 0.0100 1.473 0.0100 +2P6 C3 C4 SINGLE n 1.525 0.0127 1.525 0.0127 +2P6 C3 N7 SINGLE n 1.457 0.0112 1.457 0.0112 +2P6 C4 C5 SINGLE n 1.510 0.0200 1.510 0.0200 +2P6 C5 C6 SINGLE n 1.514 0.0188 1.514 0.0188 +2P6 C6 N7 SINGLE n 1.472 0.0100 1.472 0.0100 +2P6 C8 N7 SINGLE n 1.344 0.0107 1.344 0.0107 +2P6 C8 O9 DOUBLE n 1.229 0.0152 1.229 0.0152 +2P6 C10 C8 SINGLE n 1.529 0.0100 1.529 0.0100 +2P6 C10 C11 SINGLE n 1.536 0.0100 1.536 0.0100 +2P6 N14 C10 SINGLE n 1.462 0.0114 1.462 0.0114 +2P6 C11 C12 SINGLE n 1.509 0.0200 1.509 0.0200 +2P6 C12 C13 SINGLE n 1.515 0.0184 1.515 0.0184 +2P6 N14 C13 SINGLE n 1.472 0.0100 1.472 0.0100 +2P6 C15 N14 SINGLE n 1.341 0.0100 1.341 0.0100 +2P6 C15 O16 DOUBLE n 1.232 0.0162 1.232 0.0162 +2P6 C17 C15 SINGLE n 1.508 0.0107 1.508 0.0107 +2P6 C17 C18 SINGLE n 1.548 0.0124 1.548 0.0124 +2P6 C18 C19 SINGLE n 1.521 0.0200 1.521 0.0200 +2P6 C19 C20 SINGLE n 1.510 0.0105 1.510 0.0105 +2P6 C20 C21 DOUBLE y 1.390 0.0116 1.390 0.0116 +2P6 C20 C25 SINGLE y 1.390 0.0116 1.390 0.0116 +2P6 C21 C22 SINGLE y 1.386 0.0131 1.386 0.0131 +2P6 C22 C23 DOUBLE y 1.376 0.0151 1.376 0.0151 +2P6 C24 C23 SINGLE y 1.375 0.0155 1.375 0.0155 +2P6 C25 C24 DOUBLE y 1.386 0.0131 1.386 0.0131 +2P6 C17 H17 SINGLE n 1.092 0.0100 0.978 0.0200 +2P6 C17 H17A SINGLE n 1.092 0.0100 0.978 0.0200 +2P6 C18 H18 SINGLE n 1.092 0.0100 0.980 0.0174 +2P6 C18 H18A SINGLE n 1.092 0.0100 0.980 0.0174 +2P6 C19 H19 SINGLE n 1.092 0.0100 0.979 0.0139 +2P6 C19 H19A SINGLE n 1.092 0.0100 0.979 0.0139 +2P6 C21 H21 SINGLE n 1.085 0.0150 0.944 0.0143 +2P6 C25 H25 SINGLE n 1.085 0.0150 0.944 0.0143 +2P6 C22 H22 SINGLE n 1.085 0.0150 0.944 0.0180 +2P6 C24 H24 SINGLE n 1.085 0.0150 0.944 0.0180 +2P6 C23 H23 SINGLE n 1.085 0.0150 0.944 0.0170 +2P6 C10 H10 SINGLE n 1.092 0.0100 1.006 0.0200 +2P6 C11 H11 SINGLE n 1.092 0.0100 0.986 0.0200 +2P6 C11 H11A SINGLE n 1.092 0.0100 0.986 0.0200 +2P6 C12 H12 SINGLE n 1.092 0.0100 0.985 0.0200 +2P6 C12 H12A SINGLE n 1.092 0.0100 0.985 0.0200 +2P6 C13 H13 SINGLE n 1.092 0.0100 0.984 0.0200 +2P6 C13 H13A SINGLE n 1.092 0.0100 0.984 0.0200 +2P6 C3 H3 SINGLE n 1.092 0.0100 0.987 0.0135 +2P6 C4 H4 SINGLE n 1.092 0.0100 0.984 0.0200 +2P6 C4 H4A SINGLE n 1.092 0.0100 0.984 0.0200 +2P6 C5 H5 SINGLE n 1.092 0.0100 0.982 0.0180 +2P6 C5 H5A SINGLE n 1.092 0.0100 0.982 0.0180 +2P6 C6 H6 SINGLE n 1.092 0.0100 0.983 0.0200 +2P6 C6 H6A SINGLE n 1.092 0.0100 0.983 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -140,103 +196,104 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2P6 C15 C17 C18 113.098 2.13 -2P6 C15 C17 H17 109.096 1.50 -2P6 C15 C17 H17A 109.096 1.50 -2P6 C18 C17 H17 108.942 1.50 -2P6 C18 C17 H17A 108.942 1.50 -2P6 H17 C17 H17A 107.543 1.50 -2P6 C17 C18 C19 113.440 2.25 -2P6 C17 C18 H18 108.902 1.50 -2P6 C17 C18 H18A 108.902 1.50 -2P6 C19 C18 H18 108.763 1.50 -2P6 C19 C18 H18A 108.763 1.50 -2P6 H18 C18 H18A 107.749 1.50 -2P6 C18 C19 C20 114.548 2.35 -2P6 C18 C19 H19 108.665 1.50 -2P6 C18 C19 H19A 108.665 1.50 -2P6 C20 C19 H19 108.803 1.50 -2P6 C20 C19 H19A 108.803 1.50 -2P6 H19 C19 H19A 107.745 1.50 -2P6 C19 C20 C21 120.970 1.50 -2P6 C19 C20 C25 120.970 1.50 -2P6 C21 C20 C25 118.060 1.50 -2P6 C20 C21 C22 120.624 1.50 -2P6 C20 C21 H21 119.591 1.50 -2P6 C22 C21 H21 119.786 1.50 -2P6 C20 C25 C24 120.624 1.50 -2P6 C20 C25 H25 119.591 1.50 -2P6 C24 C25 H25 119.786 1.50 -2P6 C21 C22 C23 120.325 1.50 -2P6 C21 C22 H22 119.792 1.50 -2P6 C23 C22 H22 119.883 1.50 -2P6 C23 C24 C25 120.325 1.50 -2P6 C23 C24 H24 119.883 1.50 -2P6 C25 C24 H24 119.792 1.50 -2P6 C22 C23 C24 120.043 1.50 -2P6 C22 C23 H23 119.979 1.50 -2P6 C24 C23 H23 119.979 1.50 -2P6 N14 C15 O16 120.832 1.54 -2P6 N14 C15 C17 118.489 1.96 -2P6 O16 C15 C17 120.679 1.50 -2P6 C10 N14 C13 112.636 1.50 -2P6 C10 N14 C15 120.918 3.00 -2P6 C13 N14 C15 126.446 3.00 -2P6 C8 C10 C11 110.246 1.50 -2P6 C8 C10 N14 110.603 1.50 -2P6 C8 C10 H10 111.165 1.50 -2P6 C11 C10 N14 102.944 1.50 -2P6 C11 C10 H10 111.611 1.50 -2P6 N14 C10 H10 110.172 1.50 -2P6 N7 C8 O9 121.766 1.50 -2P6 N7 C8 C10 117.406 1.50 -2P6 O9 C8 C10 120.827 1.50 -2P6 C10 C11 C12 103.507 1.50 -2P6 C10 C11 H11 110.829 1.50 -2P6 C10 C11 H11A 110.829 1.50 -2P6 C12 C11 H11 110.886 1.50 -2P6 C12 C11 H11A 110.886 1.50 -2P6 H11 C11 H11A 108.922 1.50 -2P6 C11 C12 C13 104.327 2.00 -2P6 C11 C12 H12 110.864 1.50 -2P6 C11 C12 H12A 110.864 1.50 -2P6 C13 C12 H12 110.793 1.50 -2P6 C13 C12 H12A 110.793 1.50 -2P6 H12 C12 H12A 108.899 1.50 -2P6 C12 C13 N14 103.293 1.50 -2P6 C12 C13 H13 111.171 1.50 -2P6 C12 C13 H13A 111.171 1.50 -2P6 N14 C13 H13 111.063 1.50 -2P6 N14 C13 H13A 111.063 1.50 -2P6 H13 C13 H13A 108.998 1.50 -2P6 N2 C1 C3 177.846 1.50 -2P6 C1 C3 C4 111.690 2.21 -2P6 C1 C3 N7 111.581 1.50 -2P6 C1 C3 H3 107.056 3.00 -2P6 C4 C3 N7 102.542 1.50 -2P6 C4 C3 H3 108.819 1.50 -2P6 N7 C3 H3 110.164 1.50 -2P6 C3 C4 C5 102.527 1.50 -2P6 C3 C4 H4 111.011 1.50 -2P6 C3 C4 H4A 111.011 1.50 -2P6 C5 C4 H4 110.886 1.50 -2P6 C5 C4 H4A 110.886 1.50 -2P6 H4 C4 H4A 108.922 1.50 -2P6 C4 C5 C6 104.327 2.00 -2P6 C4 C5 H5 110.864 1.50 -2P6 C4 C5 H5A 110.864 1.50 -2P6 C6 C5 H5 110.793 1.50 -2P6 C6 C5 H5A 110.793 1.50 -2P6 H5 C5 H5A 108.899 1.50 -2P6 C5 C6 N7 103.435 1.50 -2P6 C5 C6 H6 111.171 1.50 -2P6 C5 C6 H6A 111.171 1.50 -2P6 N7 C6 H6 110.669 1.50 -2P6 N7 C6 H6A 110.669 1.50 -2P6 H6 C6 H6A 108.998 1.50 -2P6 C3 N7 C6 111.702 1.77 -2P6 C3 N7 C8 122.627 3.00 -2P6 C6 N7 C8 125.672 3.00 +2P6 C15 C17 C18 113.045 3.00 +2P6 C15 C17 H17 109.170 1.50 +2P6 C15 C17 H17A 109.170 1.50 +2P6 C18 C17 H17 108.920 1.50 +2P6 C18 C17 H17A 108.920 1.50 +2P6 H17 C17 H17A 107.369 2.13 +2P6 C17 C18 C19 112.822 1.76 +2P6 C17 C18 H18 108.876 1.50 +2P6 C17 C18 H18A 108.876 1.50 +2P6 C19 C18 H18 108.746 2.13 +2P6 C19 C18 H18A 108.746 2.13 +2P6 H18 C18 H18A 107.589 2.31 +2P6 C18 C19 C20 114.376 3.00 +2P6 C18 C19 H19 108.648 1.50 +2P6 C18 C19 H19A 108.648 1.50 +2P6 C20 C19 H19 108.886 1.50 +2P6 C20 C19 H19A 108.886 1.50 +2P6 H19 C19 H19A 107.667 2.49 +2P6 C19 C20 C21 120.965 1.50 +2P6 C19 C20 C25 120.965 1.50 +2P6 C21 C20 C25 118.071 1.50 +2P6 C20 C21 C22 120.673 1.50 +2P6 C20 C21 H21 119.564 1.50 +2P6 C22 C21 H21 119.763 1.50 +2P6 C20 C25 C24 120.673 1.50 +2P6 C20 C25 H25 119.564 1.50 +2P6 C24 C25 H25 119.763 1.50 +2P6 C21 C22 C23 120.297 1.50 +2P6 C21 C22 H22 119.796 1.50 +2P6 C23 C22 H22 119.907 1.50 +2P6 C23 C24 C25 120.297 1.50 +2P6 C23 C24 H24 119.907 1.50 +2P6 C25 C24 H24 119.796 1.50 +2P6 C22 C23 C24 119.995 1.50 +2P6 C22 C23 H23 120.000 1.50 +2P6 C24 C23 H23 120.000 1.50 +2P6 N14 C15 O16 120.328 1.50 +2P6 N14 C15 C17 118.677 1.80 +2P6 O16 C15 C17 120.995 2.66 +2P6 C10 N14 C13 113.854 1.50 +2P6 C10 N14 C15 122.264 3.00 +2P6 C13 N14 C15 123.882 3.00 +2P6 C8 C10 C11 110.267 1.50 +2P6 C8 C10 N14 110.181 1.53 +2P6 C8 C10 H10 110.936 1.50 +2P6 C11 C10 N14 103.443 1.50 +2P6 C11 C10 H10 111.326 1.50 +2P6 N14 C10 H10 110.224 3.00 +2P6 N7 C8 O9 121.897 1.50 +2P6 N7 C8 C10 116.811 1.50 +2P6 O9 C8 C10 121.292 1.50 +2P6 C10 C11 C12 103.478 1.50 +2P6 C10 C11 H11 110.825 1.50 +2P6 C10 C11 H11A 110.825 1.50 +2P6 C12 C11 H11 110.891 1.59 +2P6 C12 C11 H11A 110.891 1.59 +2P6 H11 C11 H11A 108.880 2.25 +2P6 C11 C12 C13 104.260 3.00 +2P6 C11 C12 H12 110.897 1.50 +2P6 C11 C12 H12A 110.897 1.50 +2P6 C13 C12 H12 110.794 1.50 +2P6 C13 C12 H12A 110.794 1.50 +2P6 H12 C12 H12A 108.871 1.50 +2P6 C12 C13 N14 102.887 1.50 +2P6 C12 C13 H13 111.194 1.50 +2P6 C12 C13 H13A 111.194 1.50 +2P6 N14 C13 H13 111.135 1.50 +2P6 N14 C13 H13A 111.135 1.50 +2P6 H13 C13 H13A 109.021 1.88 +2P6 N2 C1 C3 180.000 3.00 +2P6 C1 C3 C4 110.522 1.50 +2P6 C1 C3 N7 110.765 1.90 +2P6 C1 C3 H3 108.013 3.00 +2P6 C4 C3 N7 102.837 1.50 +2P6 C4 C3 H3 109.651 1.50 +2P6 N7 C3 H3 111.694 3.00 +2P6 C3 C4 C5 102.741 1.50 +2P6 C3 C4 H4 110.966 1.50 +2P6 C3 C4 H4A 110.966 1.50 +2P6 C5 C4 H4 110.891 1.59 +2P6 C5 C4 H4A 110.891 1.59 +2P6 H4 C4 H4A 108.880 2.25 +2P6 C4 C5 C6 104.260 3.00 +2P6 C4 C5 H5 110.897 1.50 +2P6 C4 C5 H5A 110.897 1.50 +2P6 C6 C5 H5 110.794 1.50 +2P6 C6 C5 H5A 110.794 1.50 +2P6 H5 C5 H5A 108.871 1.50 +2P6 C5 C6 N7 103.354 1.50 +2P6 C5 C6 H6 111.194 1.50 +2P6 C5 C6 H6A 111.194 1.50 +2P6 N7 C6 H6 111.075 1.72 +2P6 N7 C6 H6A 111.075 1.72 +2P6 H6 C6 H6A 109.021 1.88 +2P6 C3 N7 C6 112.170 3.00 +2P6 C3 N7 C8 123.125 3.00 +2P6 C6 N7 C8 124.705 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -247,29 +304,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2P6 sp3_sp3_55 C15 C17 C18 C19 180.000 10.0 3 -2P6 sp2_sp3_35 O16 C15 C17 C18 -60.000 10.0 6 -2P6 sp2_sp3_5 C15 N14 C10 C8 -60.000 10.0 6 -2P6 sp2_sp3_28 C15 N14 C13 C12 180.000 10.0 6 -2P6 sp2_sp3_22 O9 C8 C10 C11 180.000 10.0 6 -2P6 sp3_sp3_4 C8 C10 C11 C12 180.000 10.0 3 -2P6 sp2_sp2_3 O9 C8 N7 C3 0.000 5.0 2 -2P6 sp3_sp3_10 C10 C11 C12 C13 60.000 10.0 3 -2P6 sp3_sp3_19 C11 C12 C13 N14 -60.000 10.0 3 -2P6 sp3_sp3_64 C17 C18 C19 C20 180.000 10.0 3 -2P6 sp3_sp3_31 C1 C3 C4 C5 -60.000 10.0 3 -2P6 sp2_sp3_17 C8 N7 C3 C1 -60.000 10.0 6 -2P6 sp3_sp3_37 C3 C4 C5 C6 -60.000 10.0 3 -2P6 sp3_sp3_46 C4 C5 C6 N7 60.000 10.0 3 -2P6 sp2_sp3_10 C8 N7 C6 C5 180.000 10.0 6 -2P6 sp2_sp3_38 C21 C20 C19 C18 -90.000 10.0 6 -2P6 const_sp2_sp2_3 C19 C20 C21 C22 180.000 5.0 2 -2P6 const_23 C19 C20 C25 C24 180.000 10.0 2 -2P6 const_sp2_sp2_5 C20 C21 C22 C23 0.000 5.0 2 -2P6 const_17 C23 C24 C25 C20 0.000 10.0 2 -2P6 const_sp2_sp2_9 C21 C22 C23 C24 0.000 5.0 2 -2P6 const_13 C22 C23 C24 C25 0.000 10.0 2 -2P6 sp2_sp2_7 O16 C15 N14 C10 0.000 5.0 2 +2P6 sp3_sp3_1 C15 C17 C18 C19 180.000 10.0 3 +2P6 sp2_sp3_1 O16 C15 C17 C18 -60.000 20.0 6 +2P6 sp2_sp3_2 C15 N14 C10 C8 -60.000 20.0 6 +2P6 sp2_sp3_3 C15 N14 C13 C12 180.000 20.0 6 +2P6 sp2_sp3_4 O9 C8 C10 C11 180.000 20.0 6 +2P6 sp3_sp3_2 C8 C10 C11 C12 180.000 10.0 3 +2P6 sp2_sp2_1 O9 C8 N7 C3 0.000 5.0 2 +2P6 sp3_sp3_3 C10 C11 C12 C13 60.000 10.0 3 +2P6 sp3_sp3_4 C11 C12 C13 N14 -60.000 10.0 3 +2P6 sp3_sp3_5 C17 C18 C19 C20 180.000 10.0 3 +2P6 sp3_sp3_6 C1 C3 C4 C5 -60.000 10.0 3 +2P6 sp2_sp3_5 C8 N7 C3 C1 -60.000 20.0 6 +2P6 sp3_sp3_7 C3 C4 C5 C6 -60.000 10.0 3 +2P6 sp3_sp3_8 C4 C5 C6 N7 60.000 10.0 3 +2P6 sp2_sp3_6 C8 N7 C6 C5 180.000 20.0 6 +2P6 sp2_sp3_7 C21 C20 C19 C18 -90.000 20.0 6 +2P6 const_0 C19 C20 C21 C22 180.000 0.0 1 +2P6 const_1 C19 C20 C25 C24 180.000 0.0 1 +2P6 const_2 C20 C21 C22 C23 0.000 0.0 1 +2P6 const_3 C23 C24 C25 C20 0.000 0.0 1 +2P6 const_4 C21 C22 C23 C24 0.000 0.0 1 +2P6 const_5 C22 C23 C24 C25 0.000 0.0 1 +2P6 sp2_sp2_2 O16 C15 N14 C10 0.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -278,60 +336,85 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -2P6 chir_1 C10 N14 C8 C11 positive -2P6 chir_2 C3 N7 C1 C4 positive +2P6 chir_1 C10 N14 C8 C11 positive +2P6 chir_2 C3 N7 C1 C4 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2P6 plan-1 C19 0.020 -2P6 plan-1 C20 0.020 -2P6 plan-1 C21 0.020 -2P6 plan-1 C22 0.020 -2P6 plan-1 C23 0.020 -2P6 plan-1 C24 0.020 -2P6 plan-1 C25 0.020 -2P6 plan-1 H21 0.020 -2P6 plan-1 H22 0.020 -2P6 plan-1 H23 0.020 -2P6 plan-1 H24 0.020 -2P6 plan-1 H25 0.020 -2P6 plan-2 C15 0.020 -2P6 plan-2 C17 0.020 -2P6 plan-2 N14 0.020 -2P6 plan-2 O16 0.020 -2P6 plan-3 C10 0.020 -2P6 plan-3 C13 0.020 -2P6 plan-3 C15 0.020 -2P6 plan-3 N14 0.020 -2P6 plan-4 C10 0.020 -2P6 plan-4 C8 0.020 -2P6 plan-4 N7 0.020 -2P6 plan-4 O9 0.020 -2P6 plan-5 C3 0.020 -2P6 plan-5 C6 0.020 -2P6 plan-5 C8 0.020 -2P6 plan-5 N7 0.020 +2P6 plan-1 C19 0.020 +2P6 plan-1 C20 0.020 +2P6 plan-1 C21 0.020 +2P6 plan-1 C22 0.020 +2P6 plan-1 C23 0.020 +2P6 plan-1 C24 0.020 +2P6 plan-1 C25 0.020 +2P6 plan-1 H21 0.020 +2P6 plan-1 H22 0.020 +2P6 plan-1 H23 0.020 +2P6 plan-1 H24 0.020 +2P6 plan-1 H25 0.020 +2P6 plan-2 C15 0.020 +2P6 plan-2 C17 0.020 +2P6 plan-2 N14 0.020 +2P6 plan-2 O16 0.020 +2P6 plan-3 C10 0.020 +2P6 plan-3 C13 0.020 +2P6 plan-3 C15 0.020 +2P6 plan-3 N14 0.020 +2P6 plan-4 C10 0.020 +2P6 plan-4 C8 0.020 +2P6 plan-4 N7 0.020 +2P6 plan-4 O9 0.020 +2P6 plan-5 C3 0.020 +2P6 plan-5 C6 0.020 +2P6 plan-5 C8 0.020 +2P6 plan-5 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2P6 ring-1 N14 NO +2P6 ring-1 C10 NO +2P6 ring-1 C11 NO +2P6 ring-1 C12 NO +2P6 ring-1 C13 NO +2P6 ring-2 C3 NO +2P6 ring-2 C4 NO +2P6 ring-2 C5 NO +2P6 ring-2 C6 NO +2P6 ring-2 N7 NO +2P6 ring-3 C20 YES +2P6 ring-3 C21 YES +2P6 ring-3 C25 YES +2P6 ring-3 C22 YES +2P6 ring-3 C24 YES +2P6 ring-3 C23 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2P6 InChI InChI 1.03 InChI=1S/C20H25N3O2/c21-15-17-10-5-13-22(17)20(25)18-11-6-14-23(18)19(24)12-4-9-16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-14H2/t17-,18-/m0/s1 -2P6 InChIKey InChI 1.03 SPXFAUXQZWJGCJ-ROUUACIJSA-N -2P6 SMILES ACDLabs 12.01 O=C(N1C(C#N)CCC1)C3N(C(=O)CCCc2ccccc2)CCC3 -2P6 SMILES_CANONICAL CACTVS 3.370 O=C(CCCc1ccccc1)N2CCC[C@H]2C(=O)N3CCC[C@H]3C#N -2P6 SMILES CACTVS 3.370 O=C(CCCc1ccccc1)N2CCC[CH]2C(=O)N3CCC[CH]3C#N -2P6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1ccc(cc1)CCCC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C#N -2P6 SMILES "OpenEye OEToolkits" 1.7.6 c1ccc(cc1)CCCC(=O)N2CCCC2C(=O)N3CCCC3C#N +2P6 InChI InChI 1.03 "InChI=1S/C20H25N3O2/c21-15-17-10-5-13-22(17)20(25)18-11-6-14-23(18)19(24)12-4-9-16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-14H2/t17-,18-/m0/s1" +2P6 InChIKey InChI 1.03 SPXFAUXQZWJGCJ-ROUUACIJSA-N +2P6 SMILES ACDLabs 12.01 "O=C(N1C(C#N)CCC1)C3N(C(=O)CCCc2ccccc2)CCC3" +2P6 SMILES_CANONICAL CACTVS 3.370 "O=C(CCCc1ccccc1)N2CCC[C@H]2C(=O)N3CCC[C@H]3C#N" +2P6 SMILES CACTVS 3.370 "O=C(CCCc1ccccc1)N2CCC[CH]2C(=O)N3CCC[CH]3C#N" +2P6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCCC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C#N" +2P6 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCCC(=O)N2CCCC2C(=O)N3CCCC3C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2P6 acedrg 243 "dictionary generator" -2P6 acedrg_database 11 "data source" -2P6 rdkit 2017.03.2 "Chemoinformatics tool" -2P6 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2P6 acedrg 326 "dictionary generator" +2P6 acedrg_database 12 "data source" +2P6 rdkit 2023.03.3 "Chemoinformatics tool" +2P6 servalcat 0.4.120 'optimization tool' diff --git a/2/2QQ.cif b/2/2QQ.cif index 893c9b29a..d4acba2fd 100644 --- a/2/2QQ.cif +++ b/2/2QQ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,127 +7,183 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2QQ 2QQ N~2~-{[(1S)-1-carboxybut-3-yn-1-yl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine NON-POLYMER 49 29 . -# +2QQ 2QQ "N~2~-{[(1S)-1-carboxybut-3-yn-1-yl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine" NON-POLYMER 49 29 . + data_comp_2QQ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2QQ CAL C CR16 0 23.211 47.545 47.228 -2QQ CAJ C CR16 0 23.292 47.446 48.609 -2QQ CAZ C CR6 0 23.229 48.597 49.380 -2QQ IAH I I 0 23.349 48.454 51.469 -2QQ CAK C CR16 0 23.086 49.843 48.785 -2QQ CAM C CR16 0 23.007 49.933 47.404 -2QQ CBA C CR6 0 23.072 48.788 46.607 -2QQ CAY C C 0 22.980 48.895 45.111 -2QQ OAE O O 0 22.038 49.496 44.594 -2QQ NAS N NH1 0 23.936 48.280 44.400 -2QQ CAP C CH2 0 23.886 48.120 42.950 -2QQ CAN C CH2 0 23.796 46.660 42.533 -2QQ CAO C CH2 0 22.718 45.850 43.238 -2QQ CAR C CH2 0 21.300 46.359 43.005 -2QQ CBC C CH1 0 20.218 45.498 43.666 -2QQ CAW C C 0 20.156 45.739 45.185 -2QQ OAG O O 0 19.728 46.845 45.571 -2QQ OAC O OC -1 20.537 44.811 45.926 -2QQ NAU N NH1 0 18.918 45.751 43.055 -2QQ CAX C C 0 17.957 44.817 42.854 -2QQ OAD O O 0 18.120 43.622 43.177 -2QQ N N NH1 0 16.810 45.247 42.275 -2QQ CA C CH1 0 15.696 44.372 41.932 -2QQ C C C 0 16.018 43.517 40.691 -2QQ OXT O O 0 15.504 42.382 40.634 -2QQ O O OC -1 16.768 44.015 39.826 -2QQ CB C CH2 0 14.401 45.161 41.732 -2QQ CAI C CSP 0 14.437 46.068 40.573 -2QQ CAA C CSP 0 14.378 46.801 39.647 -2QQ H1 H H 0 23.256 46.764 46.705 -2QQ H2 H H 0 23.390 46.601 49.021 -2QQ H3 H H 0 23.043 50.623 49.317 -2QQ H4 H H 0 22.910 50.778 46.999 -2QQ H5 H H 0 24.636 47.966 44.819 -2QQ H6 H H 0 24.697 48.512 42.561 -2QQ H7 H H 0 23.117 48.604 42.583 -2QQ H8 H H 0 24.664 46.236 42.700 -2QQ H9 H H 0 23.632 46.623 41.567 -2QQ H10 H H 0 22.898 45.848 44.201 -2QQ H11 H H 0 22.769 44.922 42.926 -2QQ H12 H H 0 21.131 46.388 42.040 -2QQ H13 H H 0 21.228 47.272 43.351 -2QQ H14 H H 0 20.458 44.549 43.515 -2QQ H16 H H 0 18.750 46.570 42.802 -2QQ H17 H H 0 16.733 46.100 42.105 -2QQ H18 H H 0 15.548 43.757 42.693 -2QQ H20 H H 0 14.219 45.690 42.544 -2QQ H21 H H 0 13.654 44.527 41.616 -2QQ H22 H H 0 14.315 47.488 38.962 +2QQ CAL CAL C CR16 0 -4.488 -0.416 -1.859 +2QQ CAJ CAJ C CR16 0 -5.171 0.641 -2.438 +2QQ CAZ CAZ C CR6 0 -6.408 1.001 -1.951 +2QQ IAH IAH I I 0 -7.444 2.605 -2.822 +2QQ CAK CAK C CR16 0 -6.971 0.316 -0.897 +2QQ CAM CAM C CR16 0 -6.281 -0.738 -0.320 +2QQ CBA CBA C CR6 0 -5.039 -1.144 -0.805 +2QQ CAY CAY C C 0 -4.345 -2.296 -0.105 +2QQ OAE OAE O O 0 -4.764 -2.701 0.986 +2QQ NAS NAS N NH1 0 -3.277 -2.866 -0.696 +2QQ CAP CAP C CH2 0 -2.406 -3.852 -0.058 +2QQ CAN CAN C CH2 0 -1.353 -3.208 0.855 +2QQ CAO CAO C CH2 0 -0.238 -2.448 0.134 +2QQ CAR CAR C CH2 0 0.549 -1.420 0.977 +2QQ CBC CBC C CH1 0 1.332 -0.370 0.159 +2QQ CAW CAW C C 0 0.412 0.720 -0.424 +2QQ OAG OAG O O 0 0.173 0.658 -1.652 +2QQ OAC OAC O OC -1 -0.038 1.593 0.356 +2QQ NAU NAU N NH1 0 2.370 0.230 0.986 +2QQ CAX CAX C C 0 3.459 0.878 0.490 +2QQ OAD OAD O O 0 3.650 1.023 -0.729 +2QQ N N N NH1 0 4.316 1.368 1.427 +2QQ CA CA C CH1 0 5.537 2.122 1.168 +2QQ C C C C 0 6.625 1.856 2.226 +2QQ OXT OXT O O 0 6.279 1.818 3.430 +2QQ O O O OC -1 7.794 1.694 1.805 +2QQ CB CB C CH2 0 5.232 3.623 1.079 +2QQ CAI CAI C CSP 0 6.294 4.377 0.403 +2QQ CAA CAA C CSP 0 7.145 4.983 -0.140 +2QQ H1 H1 H H 0 -3.645 -0.652 -2.202 +2QQ H2 H2 H H 0 -4.790 1.113 -3.160 +2QQ H3 H3 H H 0 -7.817 0.566 -0.567 +2QQ H4 H4 H H 0 -6.679 -1.203 0.394 +2QQ H5 H5 H H 0 -3.075 -2.703 -1.520 +2QQ H6 H6 H H 0 -2.950 -4.472 0.469 +2QQ H7 H7 H H 0 -1.955 -4.375 -0.753 +2QQ H8 H8 H H 0 -0.942 -3.912 1.403 +2QQ H9 H9 H H 0 -1.811 -2.594 1.470 +2QQ H10 H10 H H 0 -0.627 -1.981 -0.639 +2QQ H11 H11 H H 0 0.404 -3.103 -0.219 +2QQ H12 H12 H H 0 1.179 -1.908 1.547 +2QQ H13 H13 H H 0 -0.079 -0.948 1.566 +2QQ H14 H14 H H 0 1.774 -0.841 -0.599 +2QQ H16 H16 H H 0 2.264 0.183 1.858 +2QQ H17 H17 H H 0 4.142 1.238 2.278 +2QQ H18 H18 H H 0 5.897 1.840 0.288 +2QQ H20 H20 H H 0 4.380 3.760 0.596 +2QQ H21 H21 H H 0 5.101 3.991 1.988 +2QQ H22 H22 H H 0 7.833 5.474 -0.580 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2QQ CAL C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|I<1>} +2QQ CAJ C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(H){1|H<1>,2|C<3>} +2QQ CAZ C[6a](C[6a]C[6a]H)2(I){1|C<3>,2|H<1>} +2QQ IAH I(C[6a]C[6a]2) +2QQ CAK C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(H){1|H<1>,2|C<3>} +2QQ CAM C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|I<1>} +2QQ CBA C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +2QQ CAY C(C[6a]C[6a]2)(NCH)(O) +2QQ OAE O(CC[6a]N) +2QQ NAS N(CC[6a]O)(CCHH)(H) +2QQ CAP C(CCHH)(NCH)(H)2 +2QQ CAN C(CCHH)(CHHN)(H)2 +2QQ CAO C(CCHH)2(H)2 +2QQ CAR C(CCHH)(CCHN)(H)2 +2QQ CBC C(CCHH)(COO)(NCH)(H) +2QQ CAW C(CCHN)(O)2 +2QQ OAG O(CCO) +2QQ OAC O(CCO) +2QQ NAU N(CCCH)(CNO)(H) +2QQ CAX C(NCH)2(O) +2QQ OAD O(CNN) +2QQ N N(CCCH)(CNO)(H) +2QQ CA C(CCHH)(COO)(NCH)(H) +2QQ C C(CCHN)(O)2 +2QQ OXT O(CCO) +2QQ O O(CCO) +2QQ CB C(CCHN)(CC)(H)2 +2QQ CAI C(CCHH)(CH) +2QQ CAA C(CC)(H) +2QQ H1 H(C[6a]C[6a]2) +2QQ H2 H(C[6a]C[6a]2) +2QQ H3 H(C[6a]C[6a]2) +2QQ H4 H(C[6a]C[6a]2) +2QQ H5 H(NCC) +2QQ H6 H(CCHN) +2QQ H7 H(CCHN) +2QQ H8 H(CCCH) +2QQ H9 H(CCCH) +2QQ H10 H(CCCH) +2QQ H11 H(CCCH) +2QQ H12 H(CCCH) +2QQ H13 H(CCCH) +2QQ H14 H(CCCN) +2QQ H16 H(NCC) +2QQ H17 H(NCC) +2QQ H18 H(CCCN) +2QQ H20 H(CCCH) +2QQ H21 H(CCCH) +2QQ H22 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2QQ C OXT DOUBLE n 1.247 0.0187 1.247 0.0187 -2QQ C O SINGLE n 1.247 0.0187 1.247 0.0187 -2QQ CA C SINGLE n 1.539 0.0100 1.539 0.0100 -2QQ CAI CAA TRIPLE n 1.180 0.0167 1.180 0.0167 -2QQ CB CAI SINGLE n 1.467 0.0186 1.467 0.0186 -2QQ CA CB SINGLE n 1.526 0.0105 1.526 0.0105 -2QQ N CA SINGLE n 1.454 0.0100 1.454 0.0100 -2QQ CAX OAD DOUBLE n 1.243 0.0179 1.243 0.0179 -2QQ CAP CAN SINGLE n 1.517 0.0143 1.517 0.0143 -2QQ CAN CAO SINGLE n 1.514 0.0200 1.514 0.0200 -2QQ NAS CAP SINGLE n 1.455 0.0100 1.455 0.0100 -2QQ CAX N SINGLE n 1.349 0.0100 1.349 0.0100 -2QQ NAU CAX SINGLE n 1.349 0.0100 1.349 0.0100 -2QQ CAO CAR SINGLE n 1.523 0.0114 1.523 0.0114 -2QQ CAR CBC SINGLE n 1.531 0.0123 1.531 0.0123 -2QQ CBC NAU SINGLE n 1.454 0.0128 1.454 0.0128 -2QQ CAY OAE DOUBLE n 1.230 0.0114 1.230 0.0114 -2QQ CAY NAS SINGLE n 1.333 0.0111 1.333 0.0111 -2QQ CBC CAW SINGLE n 1.539 0.0100 1.539 0.0100 -2QQ CBA CAY SINGLE n 1.502 0.0100 1.502 0.0100 -2QQ CAW OAG DOUBLE n 1.247 0.0187 1.247 0.0187 -2QQ CAW OAC SINGLE n 1.247 0.0187 1.247 0.0187 -2QQ CAM CBA SINGLE y 1.393 0.0100 1.393 0.0100 -2QQ CAL CBA DOUBLE y 1.393 0.0100 1.393 0.0100 -2QQ CAK CAM DOUBLE y 1.383 0.0104 1.383 0.0104 -2QQ CAL CAJ SINGLE y 1.383 0.0104 1.383 0.0104 -2QQ CAZ CAK SINGLE y 1.383 0.0112 1.383 0.0112 -2QQ CAJ CAZ DOUBLE y 1.383 0.0112 1.383 0.0112 -2QQ CAZ IAH SINGLE n 2.097 0.0157 2.097 0.0157 -2QQ CAL H1 SINGLE n 1.082 0.0130 0.941 0.0168 -2QQ CAJ H2 SINGLE n 1.082 0.0130 0.945 0.0136 -2QQ CAK H3 SINGLE n 1.082 0.0130 0.945 0.0136 -2QQ CAM H4 SINGLE n 1.082 0.0130 0.941 0.0168 -2QQ NAS H5 SINGLE n 1.016 0.0100 0.873 0.0200 -2QQ CAP H6 SINGLE n 1.089 0.0100 0.981 0.0152 -2QQ CAP H7 SINGLE n 1.089 0.0100 0.981 0.0152 -2QQ CAN H8 SINGLE n 1.089 0.0100 0.981 0.0160 -2QQ CAN H9 SINGLE n 1.089 0.0100 0.981 0.0160 -2QQ CAO H10 SINGLE n 1.089 0.0100 0.981 0.0163 -2QQ CAO H11 SINGLE n 1.089 0.0100 0.981 0.0163 -2QQ CAR H12 SINGLE n 1.089 0.0100 0.980 0.0160 -2QQ CAR H13 SINGLE n 1.089 0.0100 0.980 0.0160 -2QQ CBC H14 SINGLE n 1.089 0.0100 0.991 0.0200 -2QQ NAU H16 SINGLE n 1.016 0.0100 0.873 0.0200 -2QQ N H17 SINGLE n 1.016 0.0100 0.873 0.0200 -2QQ CA H18 SINGLE n 1.089 0.0100 0.989 0.0198 -2QQ CB H20 SINGLE n 1.089 0.0100 0.986 0.0178 -2QQ CB H21 SINGLE n 1.089 0.0100 0.986 0.0178 -2QQ CAA H22 SINGLE n 1.048 0.0100 0.950 0.0200 +2QQ C OXT DOUBLE n 1.252 0.0173 1.252 0.0173 +2QQ C O SINGLE n 1.252 0.0173 1.252 0.0173 +2QQ CA C SINGLE n 1.538 0.0100 1.538 0.0100 +2QQ CAI CAA TRIPLE n 1.178 0.0132 1.178 0.0132 +2QQ CB CAI SINGLE n 1.467 0.0100 1.467 0.0100 +2QQ CA CB SINGLE n 1.532 0.0100 1.532 0.0100 +2QQ N CA SINGLE n 1.454 0.0100 1.454 0.0100 +2QQ CAX OAD DOUBLE n 1.233 0.0158 1.233 0.0158 +2QQ CAP CAN SINGLE n 1.521 0.0200 1.521 0.0200 +2QQ CAN CAO SINGLE n 1.525 0.0102 1.525 0.0102 +2QQ NAS CAP SINGLE n 1.457 0.0100 1.457 0.0100 +2QQ CAX N SINGLE n 1.352 0.0100 1.352 0.0100 +2QQ NAU CAX SINGLE n 1.352 0.0100 1.352 0.0100 +2QQ CAO CAR SINGLE n 1.522 0.0200 1.522 0.0200 +2QQ CAR CBC SINGLE n 1.537 0.0103 1.537 0.0103 +2QQ CBC NAU SINGLE n 1.450 0.0101 1.450 0.0101 +2QQ CAY OAE DOUBLE n 1.230 0.0143 1.230 0.0143 +2QQ CAY NAS SINGLE n 1.337 0.0100 1.337 0.0100 +2QQ CBC CAW SINGLE n 1.538 0.0100 1.538 0.0100 +2QQ CBA CAY SINGLE n 1.501 0.0108 1.501 0.0108 +2QQ CAW OAG DOUBLE n 1.252 0.0173 1.252 0.0173 +2QQ CAW OAC SINGLE n 1.252 0.0173 1.252 0.0173 +2QQ CAM CBA SINGLE y 1.387 0.0116 1.387 0.0116 +2QQ CAL CBA DOUBLE y 1.387 0.0116 1.387 0.0116 +2QQ CAK CAM DOUBLE y 1.385 0.0143 1.385 0.0143 +2QQ CAL CAJ SINGLE y 1.385 0.0143 1.385 0.0143 +2QQ CAZ CAK SINGLE y 1.382 0.0155 1.382 0.0155 +2QQ CAJ CAZ DOUBLE y 1.382 0.0155 1.382 0.0155 +2QQ CAZ IAH SINGLE n 2.099 0.0138 2.099 0.0138 +2QQ CAL H1 SINGLE n 1.085 0.0150 0.942 0.0169 +2QQ CAJ H2 SINGLE n 1.085 0.0150 0.942 0.0128 +2QQ CAK H3 SINGLE n 1.085 0.0150 0.942 0.0128 +2QQ CAM H4 SINGLE n 1.085 0.0150 0.942 0.0169 +2QQ NAS H5 SINGLE n 1.013 0.0120 0.868 0.0200 +2QQ CAP H6 SINGLE n 1.092 0.0100 0.979 0.0175 +2QQ CAP H7 SINGLE n 1.092 0.0100 0.979 0.0175 +2QQ CAN H8 SINGLE n 1.092 0.0100 0.982 0.0161 +2QQ CAN H9 SINGLE n 1.092 0.0100 0.982 0.0161 +2QQ CAO H10 SINGLE n 1.092 0.0100 0.982 0.0163 +2QQ CAO H11 SINGLE n 1.092 0.0100 0.982 0.0163 +2QQ CAR H12 SINGLE n 1.092 0.0100 0.980 0.0200 +2QQ CAR H13 SINGLE n 1.092 0.0100 0.980 0.0200 +2QQ CBC H14 SINGLE n 1.092 0.0100 0.995 0.0153 +2QQ NAU H16 SINGLE n 1.013 0.0120 0.876 0.0200 +2QQ N H17 SINGLE n 1.013 0.0120 0.876 0.0200 +2QQ CA H18 SINGLE n 1.092 0.0100 0.991 0.0200 +2QQ CB H20 SINGLE n 1.092 0.0100 0.989 0.0200 +2QQ CB H21 SINGLE n 1.092 0.0100 0.989 0.0200 +2QQ CAA H22 SINGLE n 1.044 0.0220 0.953 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -136,89 +191,90 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2QQ CBA CAL CAJ 120.777 1.50 -2QQ CBA CAL H1 119.731 1.50 -2QQ CAJ CAL H1 119.491 1.50 -2QQ CAL CAJ CAZ 119.339 1.50 -2QQ CAL CAJ H2 120.324 1.50 -2QQ CAZ CAJ H2 120.341 1.50 -2QQ CAK CAZ CAJ 120.778 1.50 -2QQ CAK CAZ IAH 119.611 1.50 -2QQ CAJ CAZ IAH 119.611 1.50 -2QQ CAM CAK CAZ 119.339 1.50 -2QQ CAM CAK H3 120.324 1.50 -2QQ CAZ CAK H3 120.341 1.50 -2QQ CBA CAM CAK 120.777 1.50 -2QQ CBA CAM H4 119.731 1.50 -2QQ CAK CAM H4 119.491 1.50 -2QQ CAY CBA CAM 120.509 2.80 -2QQ CAY CBA CAL 120.509 2.80 -2QQ CAM CBA CAL 118.982 1.50 -2QQ OAE CAY NAS 122.164 1.50 -2QQ OAE CAY CBA 120.968 1.50 -2QQ NAS CAY CBA 116.868 1.50 -2QQ CAP NAS CAY 121.796 1.50 -2QQ CAP NAS H5 118.813 1.50 -2QQ CAY NAS H5 119.379 1.77 -2QQ CAN CAP NAS 112.199 1.50 -2QQ CAN CAP H6 109.197 1.51 -2QQ CAN CAP H7 109.197 1.51 -2QQ NAS CAP H6 109.020 1.50 -2QQ NAS CAP H7 109.020 1.50 -2QQ H6 CAP H7 107.877 1.50 -2QQ CAP CAN CAO 113.159 3.00 -2QQ CAP CAN H8 108.956 1.50 -2QQ CAP CAN H9 108.956 1.50 -2QQ CAO CAN H8 109.041 1.50 -2QQ CAO CAN H9 109.041 1.50 -2QQ H8 CAN H9 107.927 1.57 -2QQ CAN CAO CAR 113.328 2.00 -2QQ CAN CAO H10 108.806 1.50 -2QQ CAN CAO H11 108.806 1.50 -2QQ CAR CAO H10 108.601 1.50 -2QQ CAR CAO H11 108.601 1.50 -2QQ H10 CAO H11 107.646 1.50 -2QQ CAO CAR CBC 113.671 1.50 -2QQ CAO CAR H12 108.650 1.50 -2QQ CAO CAR H13 108.650 1.50 -2QQ CBC CAR H12 108.606 1.50 -2QQ CBC CAR H13 108.606 1.50 -2QQ H12 CAR H13 107.844 1.50 -2QQ CAR CBC NAU 111.076 1.75 -2QQ CAR CBC CAW 111.638 2.31 -2QQ CAR CBC H14 108.155 1.50 -2QQ NAU CBC CAW 110.939 1.74 -2QQ NAU CBC H14 108.161 1.50 -2QQ CAW CBC H14 108.327 1.50 -2QQ CBC CAW OAG 117.249 1.61 -2QQ CBC CAW OAC 117.249 1.61 -2QQ OAG CAW OAC 125.502 1.50 -2QQ CAX NAU CBC 122.812 3.00 -2QQ CAX NAU H16 118.098 1.50 -2QQ CBC NAU H16 119.090 1.92 -2QQ OAD CAX N 122.060 1.50 -2QQ OAD CAX NAU 122.060 1.50 -2QQ N CAX NAU 115.881 1.50 -2QQ CA N CAX 122.812 3.00 -2QQ CA N H17 119.090 1.92 -2QQ CAX N H17 118.098 1.50 -2QQ C CA CB 110.594 1.50 -2QQ C CA N 110.939 1.74 -2QQ C CA H18 108.327 1.50 -2QQ CB CA N 110.995 1.50 -2QQ CB CA H18 107.958 1.50 -2QQ N CA H18 108.161 1.50 -2QQ OXT C O 125.502 1.50 -2QQ OXT C CA 117.249 1.61 -2QQ O C CA 117.249 1.61 -2QQ CAI CB CA 110.326 2.62 -2QQ CAI CB H20 109.115 1.50 -2QQ CAI CB H21 109.115 1.50 -2QQ CA CB H20 109.321 1.50 -2QQ CA CB H21 109.321 1.50 -2QQ H20 CB H21 107.947 1.50 -2QQ CAA CAI CB 177.449 1.50 -2QQ CAI CAA H22 179.884 1.50 +2QQ CBA CAL CAJ 120.715 1.50 +2QQ CBA CAL H1 119.760 1.50 +2QQ CAJ CAL H1 119.524 1.50 +2QQ CAL CAJ CAZ 119.391 1.50 +2QQ CAL CAJ H2 120.334 1.50 +2QQ CAZ CAJ H2 120.275 1.50 +2QQ CAK CAZ CAJ 120.763 1.50 +2QQ CAK CAZ IAH 119.618 1.50 +2QQ CAJ CAZ IAH 119.618 1.50 +2QQ CAM CAK CAZ 119.391 1.50 +2QQ CAM CAK H3 120.334 1.50 +2QQ CAZ CAK H3 120.275 1.50 +2QQ CBA CAM CAK 120.715 1.50 +2QQ CBA CAM H4 119.760 1.50 +2QQ CAK CAM H4 119.524 1.50 +2QQ CAY CBA CAM 120.488 3.00 +2QQ CAY CBA CAL 120.488 3.00 +2QQ CAM CBA CAL 119.024 1.50 +2QQ OAE CAY NAS 122.121 1.50 +2QQ OAE CAY CBA 120.935 1.50 +2QQ NAS CAY CBA 116.944 1.50 +2QQ CAP NAS CAY 122.183 1.75 +2QQ CAP NAS H5 118.205 3.00 +2QQ CAY NAS H5 119.612 3.00 +2QQ CAN CAP NAS 112.335 1.50 +2QQ CAN CAP H6 109.172 2.35 +2QQ CAN CAP H7 109.172 2.35 +2QQ NAS CAP H6 109.047 1.50 +2QQ NAS CAP H7 109.047 1.50 +2QQ H6 CAP H7 107.932 1.94 +2QQ CAP CAN CAO 113.186 3.00 +2QQ CAP CAN H8 108.991 1.50 +2QQ CAP CAN H9 108.991 1.50 +2QQ CAO CAN H8 108.993 1.92 +2QQ CAO CAN H9 108.993 1.92 +2QQ H8 CAN H9 107.958 2.23 +2QQ CAN CAO CAR 113.403 3.00 +2QQ CAN CAO H10 108.819 1.50 +2QQ CAN CAO H11 108.819 1.50 +2QQ CAR CAO H10 108.381 1.50 +2QQ CAR CAO H11 108.381 1.50 +2QQ H10 CAO H11 107.566 1.82 +2QQ CAO CAR CBC 113.626 1.50 +2QQ CAO CAR H12 108.413 1.50 +2QQ CAO CAR H13 108.413 1.50 +2QQ CBC CAR H12 108.657 1.50 +2QQ CBC CAR H13 108.657 1.50 +2QQ H12 CAR H13 107.655 1.50 +2QQ CAR CBC NAU 108.315 1.50 +2QQ CAR CBC CAW 111.466 3.00 +2QQ CAR CBC H14 108.116 2.79 +2QQ NAU CBC CAW 111.439 3.00 +2QQ NAU CBC H14 108.411 1.50 +2QQ CAW CBC H14 108.335 1.67 +2QQ CBC CAW OAG 117.283 2.93 +2QQ CBC CAW OAC 117.283 2.93 +2QQ OAG CAW OAC 125.433 1.50 +2QQ CAX NAU CBC 122.047 3.00 +2QQ CAX NAU H16 119.640 2.74 +2QQ CBC NAU H16 118.313 3.00 +2QQ OAD CAX N 122.744 2.30 +2QQ OAD CAX NAU 122.744 2.30 +2QQ N CAX NAU 114.513 1.50 +2QQ CA N CAX 122.047 3.00 +2QQ CA N H17 118.313 3.00 +2QQ CAX N H17 119.640 2.74 +2QQ C CA CB 110.585 1.50 +2QQ C CA N 111.439 3.00 +2QQ C CA H18 108.335 1.67 +2QQ CB CA N 111.010 2.29 +2QQ CB CA H18 108.689 3.00 +2QQ N CA H18 108.411 1.50 +2QQ OXT C O 125.433 1.50 +2QQ OXT C CA 117.283 2.93 +2QQ O C CA 117.283 2.93 +2QQ CAI CB CA 111.753 2.66 +2QQ CAI CB H20 109.031 2.15 +2QQ CAI CB H21 109.031 2.15 +2QQ CA CB H20 109.318 3.00 +2QQ CA CB H21 109.318 3.00 +2QQ H20 CB H21 106.255 3.00 +2QQ CAA CAI CB 180.000 3.00 +2QQ CAI CAA H22 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -229,28 +285,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2QQ const_21 CAZ CAJ CAL CBA 0.000 10.0 2 -2QQ const_sp2_sp2_2 CAJ CAL CBA CAY 180.000 5.0 2 -2QQ sp3_sp3_13 CAO CAN CAP NAS 180.000 10.0 3 -2QQ sp3_sp3_22 CAP CAN CAO CAR 180.000 10.0 3 -2QQ sp3_sp3_31 CAN CAO CAR CBC 180.000 10.0 3 -2QQ sp3_sp3_40 CAO CAR CBC NAU 180.000 10.0 3 -2QQ sp2_sp3_25 OAG CAW CBC CAR 0.000 10.0 6 -2QQ sp2_sp3_19 CAX NAU CBC CAR 0.000 10.0 6 -2QQ sp2_sp2_7 OAD CAX NAU CBC 0.000 5.0 2 -2QQ sp2_sp2_3 OAD CAX N CA 0.000 5.0 2 -2QQ const_18 CAL CAJ CAZ IAH 180.000 10.0 2 -2QQ sp2_sp3_7 CAX N CA C 0.000 10.0 6 -2QQ sp2_sp3_1 OXT C CA CB 0.000 10.0 6 -2QQ sp3_sp3_4 C CA CB CAI 180.000 10.0 3 -2QQ sp3_sp3_1 CAA CAI CB CA 180.000 10.0 3 -2QQ other_tor_1 H22 CAA CAI CB 180.000 10.0 1 -2QQ const_14 CAM CAK CAZ IAH 180.000 10.0 2 -2QQ const_sp2_sp2_9 CAZ CAK CAM CBA 0.000 5.0 2 -2QQ const_sp2_sp2_6 CAK CAM CBA CAY 180.000 5.0 2 -2QQ sp2_sp2_15 OAE CAY CBA CAM 0.000 5.0 2 -2QQ sp2_sp2_11 OAE CAY NAS CAP 0.000 5.0 2 -2QQ sp2_sp3_14 CAY NAS CAP CAN 120.000 10.0 6 +2QQ const_0 CAZ CAJ CAL CBA 0.000 0.0 1 +2QQ const_1 CAJ CAL CBA CAY 180.000 0.0 1 +2QQ sp3_sp3_1 CAO CAN CAP NAS 180.000 10.0 3 +2QQ sp3_sp3_2 CAP CAN CAO CAR 180.000 10.0 3 +2QQ sp3_sp3_3 CAN CAO CAR CBC 180.000 10.0 3 +2QQ sp3_sp3_4 CAO CAR CBC NAU 180.000 10.0 3 +2QQ sp2_sp3_1 OAG CAW CBC CAR 0.000 20.0 6 +2QQ sp2_sp3_2 CAX NAU CBC CAR 0.000 20.0 6 +2QQ sp2_sp2_1 OAD CAX NAU CBC 0.000 5.0 2 +2QQ sp2_sp2_2 OAD CAX N CA 0.000 5.0 2 +2QQ const_2 CAL CAJ CAZ IAH 180.000 0.0 1 +2QQ sp2_sp3_3 CAX N CA C 0.000 20.0 6 +2QQ sp2_sp3_4 OXT C CA CB 0.000 20.0 6 +2QQ sp3_sp3_5 C CA CB CAI 180.000 10.0 3 +2QQ const_3 CAM CAK CAZ IAH 180.000 0.0 1 +2QQ const_4 CAZ CAK CAM CBA 0.000 0.0 1 +2QQ const_5 CAK CAM CBA CAY 180.000 0.0 1 +2QQ sp2_sp2_3 OAE CAY CBA CAM 0.000 5.0 2 +2QQ sp2_sp2_4 OAE CAY NAS CAP 0.000 5.0 2 +2QQ sp2_sp3_5 CAY NAS CAP CAN 120.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -259,72 +314,87 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -2QQ chir_1 CBC NAU CAW CAR positive -2QQ chir_2 CA N C CB positive +2QQ chir_1 CBC NAU CAW CAR positive +2QQ chir_2 CA N C CB positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2QQ plan-1 CAJ 0.020 -2QQ plan-1 CAK 0.020 -2QQ plan-1 CAL 0.020 -2QQ plan-1 CAM 0.020 -2QQ plan-1 CAY 0.020 -2QQ plan-1 CAZ 0.020 -2QQ plan-1 CBA 0.020 -2QQ plan-1 H1 0.020 -2QQ plan-1 H2 0.020 -2QQ plan-1 H3 0.020 -2QQ plan-1 H4 0.020 -2QQ plan-1 IAH 0.020 -2QQ plan-2 CAY 0.020 -2QQ plan-2 CBA 0.020 -2QQ plan-2 NAS 0.020 -2QQ plan-2 OAE 0.020 -2QQ plan-3 CAP 0.020 -2QQ plan-3 CAY 0.020 -2QQ plan-3 H5 0.020 -2QQ plan-3 NAS 0.020 -2QQ plan-4 CAW 0.020 -2QQ plan-4 CBC 0.020 -2QQ plan-4 OAC 0.020 -2QQ plan-4 OAG 0.020 -2QQ plan-5 CAX 0.020 -2QQ plan-5 CBC 0.020 -2QQ plan-5 H16 0.020 -2QQ plan-5 NAU 0.020 -2QQ plan-6 CAX 0.020 -2QQ plan-6 N 0.020 -2QQ plan-6 NAU 0.020 -2QQ plan-6 OAD 0.020 -2QQ plan-7 CA 0.020 -2QQ plan-7 CAX 0.020 -2QQ plan-7 H17 0.020 -2QQ plan-7 N 0.020 -2QQ plan-8 C 0.020 -2QQ plan-8 CA 0.020 -2QQ plan-8 O 0.020 -2QQ plan-8 OXT 0.020 +2QQ plan-1 CAJ 0.020 +2QQ plan-1 CAK 0.020 +2QQ plan-1 CAL 0.020 +2QQ plan-1 CAM 0.020 +2QQ plan-1 CAY 0.020 +2QQ plan-1 CAZ 0.020 +2QQ plan-1 CBA 0.020 +2QQ plan-1 H1 0.020 +2QQ plan-1 H2 0.020 +2QQ plan-1 H3 0.020 +2QQ plan-1 H4 0.020 +2QQ plan-1 IAH 0.020 +2QQ plan-2 CAY 0.020 +2QQ plan-2 CBA 0.020 +2QQ plan-2 NAS 0.020 +2QQ plan-2 OAE 0.020 +2QQ plan-3 CAP 0.020 +2QQ plan-3 CAY 0.020 +2QQ plan-3 H5 0.020 +2QQ plan-3 NAS 0.020 +2QQ plan-4 CAW 0.020 +2QQ plan-4 CBC 0.020 +2QQ plan-4 OAC 0.020 +2QQ plan-4 OAG 0.020 +2QQ plan-5 CAX 0.020 +2QQ plan-5 CBC 0.020 +2QQ plan-5 H16 0.020 +2QQ plan-5 NAU 0.020 +2QQ plan-6 CAX 0.020 +2QQ plan-6 N 0.020 +2QQ plan-6 NAU 0.020 +2QQ plan-6 OAD 0.020 +2QQ plan-7 CA 0.020 +2QQ plan-7 CAX 0.020 +2QQ plan-7 H17 0.020 +2QQ plan-7 N 0.020 +2QQ plan-8 C 0.020 +2QQ plan-8 CA 0.020 +2QQ plan-8 O 0.020 +2QQ plan-8 OXT 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2QQ ring-1 CAL YES +2QQ ring-1 CAJ YES +2QQ ring-1 CAZ YES +2QQ ring-1 CAK YES +2QQ ring-1 CAM YES +2QQ ring-1 CBA YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2QQ SMILES ACDLabs 12.01 O=C(c1ccc(I)cc1)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)CC#C -2QQ InChI InChI 1.03 InChI=1S/C19H22IN3O6/c1-2-5-14(17(25)26)22-19(29)23-15(18(27)28)6-3-4-11-21-16(24)12-7-9-13(20)10-8-12/h1,7-10,14-15H,3-6,11H2,(H,21,24)(H,25,26)(H,27,28)(H2,22,23,29)/t14-,15-/m0/s1 -2QQ InChIKey InChI 1.03 RJKIJHLQIZZWQR-GJZGRUSLSA-N -2QQ SMILES_CANONICAL CACTVS 3.385 OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](CC#C)C(O)=O -2QQ SMILES CACTVS 3.385 OC(=O)[CH](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[CH](CC#C)C(O)=O -2QQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C#CC[C@@H](C(=O)O)NC(=O)N[C@@H](CCCCNC(=O)c1ccc(cc1)I)C(=O)O -2QQ SMILES "OpenEye OEToolkits" 1.7.6 C#CCC(C(=O)O)NC(=O)NC(CCCCNC(=O)c1ccc(cc1)I)C(=O)O +2QQ SMILES ACDLabs 12.01 "O=C(c1ccc(I)cc1)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)CC#C" +2QQ InChI InChI 1.03 "InChI=1S/C19H22IN3O6/c1-2-5-14(17(25)26)22-19(29)23-15(18(27)28)6-3-4-11-21-16(24)12-7-9-13(20)10-8-12/h1,7-10,14-15H,3-6,11H2,(H,21,24)(H,25,26)(H,27,28)(H2,22,23,29)/t14-,15-/m0/s1" +2QQ InChIKey InChI 1.03 RJKIJHLQIZZWQR-GJZGRUSLSA-N +2QQ SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](CC#C)C(O)=O" +2QQ SMILES CACTVS 3.385 "OC(=O)[CH](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[CH](CC#C)C(O)=O" +2QQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C#CC[C@@H](C(=O)O)NC(=O)N[C@@H](CCCCNC(=O)c1ccc(cc1)I)C(=O)O" +2QQ SMILES "OpenEye OEToolkits" 1.7.6 "C#CCC(C(=O)O)NC(=O)NC(CCCCNC(=O)c1ccc(cc1)I)C(=O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2QQ acedrg 243 "dictionary generator" -2QQ acedrg_database 11 "data source" -2QQ rdkit 2017.03.2 "Chemoinformatics tool" -2QQ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2QQ acedrg 326 "dictionary generator" +2QQ acedrg_database 12 "data source" +2QQ rdkit 2023.03.3 "Chemoinformatics tool" +2QQ servalcat 0.4.120 'optimization tool' diff --git a/2/2RS.cif b/2/2RS.cif index f8816ba09..03d702fcf 100644 --- a/2/2RS.cif +++ b/2/2RS.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,164 +7,237 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2RS 2RS 4-({4-[3-(morpholin-4-yl)propoxy]-6-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile NON-POLYMER 66 35 . -# +2RS 2RS "4-({4-[3-(morpholin-4-yl)propoxy]-6-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile" NON-POLYMER 66 35 . + data_comp_2RS -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2RS CAQ C CH2 0 45.504 -22.700 13.372 -2RS CAN C CH2 0 45.306 -21.941 12.083 -2RS OAX O O2 0 43.983 -21.432 11.947 -2RS CAO C CH2 0 43.552 -20.800 13.148 -2RS CAR C CH2 0 43.512 -21.754 14.317 -2RS NBI N NT 0 44.209 -23.007 13.994 -2RS CAP C CH2 0 44.273 -23.977 15.105 -2RS CAL C CH2 0 45.212 -23.647 16.262 -2RS CAM C CH2 0 45.061 -24.612 17.417 -2RS OAY O O2 0 46.029 -24.271 18.430 -2RS NAV N NH1 0 44.599 -27.683 21.292 -2RS CBD C CR6 0 44.620 -28.501 22.449 -2RS CAH C CR16 0 44.818 -29.886 22.343 -2RS CAF C CR16 0 44.847 -30.678 23.474 -2RS CBA C CR6 0 44.684 -30.107 24.736 -2RS CAE C CSP 0 44.713 -30.935 25.915 -2RS NAD N NSP 0 44.722 -31.561 26.879 -2RS CAG C CR16 0 44.491 -28.731 24.853 -2RS CAI C CR16 0 44.458 -27.937 23.724 -2RS NAS N NRD6 0 46.336 -26.313 21.861 -2RS CBF C CR6 0 47.136 -25.286 21.545 -2RS CBG C CR6 0 46.089 -24.990 19.563 -2RS NAU N NRD6 0 47.046 -24.588 20.394 -2RS NAT N NRD6 0 45.245 -25.995 19.783 -2RS CBE C CR6 0 45.405 -26.639 20.957 -2RS NAW N NH1 0 48.061 -25.004 22.499 -2RS CBH C CR6 0 48.161 -25.594 23.797 -2RS CBB C CR6 0 47.672 -24.889 24.910 -2RS CAB C CH3 0 47.107 -23.498 24.781 -2RS CAJ C CR16 0 47.745 -25.508 26.161 -2RS CAZ C CR6 0 48.260 -26.787 26.331 -2RS CAA C CH3 0 48.319 -27.430 27.697 -2RS CAK C CR16 0 48.714 -27.461 25.204 -2RS CBC C CR6 0 48.674 -26.897 23.928 -2RS CAC C CH3 0 49.179 -27.683 22.744 -2RS H1 H H 0 45.986 -23.537 13.190 -2RS H2 H H 0 46.047 -22.161 13.988 -2RS H3 H H 0 45.939 -21.196 12.049 -2RS H4 H H 0 45.497 -22.534 11.329 -2RS H5 H H 0 42.658 -20.428 13.008 -2RS H6 H H 0 44.157 -20.060 13.357 -2RS H7 H H 0 42.576 -21.951 14.546 -2RS H8 H H 0 43.935 -21.332 15.096 -2RS H10 H H 0 44.537 -24.841 14.734 -2RS H11 H H 0 43.371 -24.081 15.465 -2RS H12 H H 0 45.032 -22.737 16.579 -2RS H13 H H 0 46.141 -23.672 15.945 -2RS H14 H H 0 45.209 -25.529 17.106 -2RS H15 H H 0 44.155 -24.551 17.784 -2RS H16 H H 0 43.980 -27.876 20.704 -2RS H17 H H 0 44.929 -30.276 21.494 -2RS H18 H H 0 44.977 -31.606 23.387 -2RS H19 H H 0 44.380 -28.337 25.700 -2RS H20 H H 0 44.332 -27.008 23.807 -2RS H21 H H 0 48.652 -24.396 22.284 -2RS H22 H H 0 46.723 -23.218 25.628 -2RS H23 H H 0 46.417 -23.490 24.098 -2RS H24 H H 0 47.814 -22.882 24.530 -2RS H25 H H 0 47.434 -25.040 26.919 -2RS H26 H H 0 48.568 -26.765 28.359 -2RS H27 H H 0 48.977 -28.143 27.694 -2RS H28 H H 0 47.448 -27.796 27.921 -2RS H29 H H 0 49.066 -28.331 25.306 -2RS H30 H H 0 49.779 -28.383 23.049 -2RS H31 H H 0 49.658 -27.094 22.138 -2RS H32 H H 0 48.430 -28.085 22.276 +2RS CAQ CAQ C CH2 0 6.488 -1.894 2.032 +2RS CAN CAN C CH2 0 7.677 -1.253 1.352 +2RS OAX OAX O O2 0 7.391 -0.847 0.009 +2RS CAO CAO C CH2 0 6.918 -1.921 -0.811 +2RS CAR CAR C CH2 0 5.787 -2.694 -0.170 +2RS NBI NBI N N30 0 5.335 -2.051 1.099 +2RS CAP CAP C CH2 0 4.152 -2.652 1.757 +2RS CAL CAL C CH2 0 2.781 -2.464 1.109 +2RS CAM CAM C CH2 0 2.241 -1.052 1.137 +2RS OAY OAY O O 0 0.893 -1.161 0.599 +2RS NAV NAV N NH1 0 -0.271 3.352 1.070 +2RS CBD CBD C CR6 0 -0.997 4.569 1.208 +2RS CAH CAH C CR16 0 -2.393 4.655 1.168 +2RS CAF CAF C CR16 0 -3.032 5.867 1.304 +2RS CBA CBA C CR6 0 -2.296 7.034 1.466 +2RS CAE CAE C CSP 0 -2.965 8.302 1.603 +2RS NAD NAD N NSP 0 -3.497 9.308 1.711 +2RS CAG CAG C CR16 0 -0.908 6.966 1.496 +2RS CAI CAI C CR16 0 -0.269 5.753 1.365 +2RS NAS NAS N N20 0 -1.731 1.801 0.155 +2RS CBF CBF C CR6 0 -1.956 0.527 -0.195 +2RS CBG CBG C CR6 0 0.083 -0.093 0.498 +2RS NAU NAU N N20 0 -1.065 -0.464 -0.040 +2RS NAT NAT N N20 0 0.420 1.130 0.881 +2RS CBE CBE C CR6 0 -0.540 2.059 0.713 +2RS NAW NAW N NH1 0 -3.176 0.252 -0.745 +2RS CBH CBH C CR6 0 -3.778 -0.842 -1.444 +2RS CBB CBB C CR6 0 -4.952 -1.369 -0.878 +2RS CAB CAB C CH3 0 -5.602 -0.747 0.334 +2RS CAJ CAJ C CR16 0 -5.545 -2.475 -1.485 +2RS CAZ CAZ C CR6 0 -5.000 -3.095 -2.592 +2RS CAA CAA C CH3 0 -5.670 -4.292 -3.231 +2RS CAK CAK C CR16 0 -3.822 -2.579 -3.101 +2RS CBC CBC C CR6 0 -3.152 -1.502 -2.523 +2RS CAC CAC C CH3 0 -1.903 -1.011 -3.214 +2RS H1 H1 H H 0 6.221 -1.335 2.795 +2RS H2 H2 H H 0 6.753 -2.774 2.383 +2RS H3 H3 H H 0 7.952 -0.466 1.868 +2RS H4 H4 H H 0 8.429 -1.888 1.349 +2RS H5 H5 H H 0 7.662 -2.535 -1.003 +2RS H6 H6 H H 0 6.606 -1.551 -1.665 +2RS H7 H7 H H 0 6.083 -3.614 0.011 +2RS H8 H8 H H 0 5.038 -2.741 -0.804 +2RS H10 H10 H H 0 4.095 -2.299 2.668 +2RS H11 H11 H H 0 4.311 -3.614 1.841 +2RS H12 H12 H H 0 2.138 -3.049 1.567 +2RS H13 H13 H H 0 2.824 -2.761 0.174 +2RS H14 H14 H H 0 2.784 -0.453 0.578 +2RS H15 H15 H H 0 2.214 -0.698 2.055 +2RS H16 H16 H H 0 0.581 3.435 1.272 +2RS H17 H17 H H 0 -2.905 3.874 1.067 +2RS H18 H18 H H 0 -3.975 5.899 1.282 +2RS H19 H19 H H 0 -0.396 7.752 1.606 +2RS H20 H20 H H 0 0.673 5.721 1.387 +2RS H21 H21 H H 0 -3.694 0.961 -0.724 +2RS H22 H22 H H 0 -6.452 -1.181 0.522 +2RS H23 H23 H H 0 -5.761 0.198 0.170 +2RS H24 H24 H H 0 -5.015 -0.845 1.103 +2RS H25 H25 H H 0 -6.352 -2.816 -1.124 +2RS H26 H26 H H 0 -6.173 -4.785 -2.560 +2RS H27 H27 H H 0 -4.997 -4.878 -3.619 +2RS H28 H28 H H 0 -6.275 -3.991 -3.929 +2RS H29 H29 H H 0 -3.438 -2.992 -3.861 +2RS H30 H30 H H 0 -1.336 -1.769 -3.440 +2RS H31 H31 H H 0 -1.409 -0.407 -2.646 +2RS H32 H32 H H 0 -2.149 -0.545 -4.031 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2RS CAQ C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +2RS CAN C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +2RS OAX O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +2RS CAO C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +2RS CAR C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +2RS NBI N[6](C[6]C[6]HH)2(CCHH){1|O<2>,4|H<1>} +2RS CAP C(N[6]C[6]2)(CCHH)(H)2 +2RS CAL C(CN[6]HH)(CHHO)(H)2 +2RS CAM C(OC[6a])(CCHH)(H)2 +2RS OAY O(C[6a]N[6a]2)(CCHH) +2RS NAV N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +2RS CBD C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,2|H<1>} +2RS CAH C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +2RS CAF C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +2RS CBA C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +2RS CAE C(C[6a]C[6a]2)(N) +2RS NAD N(CC[6a]) +2RS CAG C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +2RS CAI C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +2RS NAS N[6a](C[6a]N[6a]N)2{1|C<3>} +2RS CBF C[6a](N[6a]C[6a])2(NC[6a]H){1|N<2>,1|N<3>,1|O<2>} +2RS CBG C[6a](N[6a]C[6a])2(OC){1|N<2>,2|N<3>} +2RS NAU N[6a](C[6a]N[6a]N)(C[6a]N[6a]O){1|C<3>} +2RS NAT N[6a](C[6a]N[6a]N)(C[6a]N[6a]O){1|C<3>} +2RS CBE C[6a](N[6a]C[6a])2(NC[6a]H){1|N<2>,1|N<3>,1|O<2>} +2RS NAW N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +2RS CBH C[6a](C[6a]C[6a]C)2(NC[6a]H){1|C<3>,2|H<1>} +2RS CBB C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CH3){1|C<3>,2|C<4>} +2RS CAB C(C[6a]C[6a]2)(H)3 +2RS CAJ C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|N<3>} +2RS CAZ C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,2|C<4>} +2RS CAA C(C[6a]C[6a]2)(H)3 +2RS CAK C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|N<3>} +2RS CBC C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CH3){1|C<3>,2|C<4>} +2RS CAC C(C[6a]C[6a]2)(H)3 +2RS H1 H(C[6]C[6]N[6]H) +2RS H2 H(C[6]C[6]N[6]H) +2RS H3 H(C[6]C[6]O[6]H) +2RS H4 H(C[6]C[6]O[6]H) +2RS H5 H(C[6]C[6]O[6]H) +2RS H6 H(C[6]C[6]O[6]H) +2RS H7 H(C[6]C[6]N[6]H) +2RS H8 H(C[6]C[6]N[6]H) +2RS H10 H(CN[6]CH) +2RS H11 H(CN[6]CH) +2RS H12 H(CCCH) +2RS H13 H(CCCH) +2RS H14 H(CCHO) +2RS H15 H(CCHO) +2RS H16 H(NC[6a]2) +2RS H17 H(C[6a]C[6a]2) +2RS H18 H(C[6a]C[6a]2) +2RS H19 H(C[6a]C[6a]2) +2RS H20 H(C[6a]C[6a]2) +2RS H21 H(NC[6a]2) +2RS H22 H(CC[6a]HH) +2RS H23 H(CC[6a]HH) +2RS H24 H(CC[6a]HH) +2RS H25 H(C[6a]C[6a]2) +2RS H26 H(CC[6a]HH) +2RS H27 H(CC[6a]HH) +2RS H28 H(CC[6a]HH) +2RS H29 H(C[6a]C[6a]2) +2RS H30 H(CC[6a]HH) +2RS H31 H(CC[6a]HH) +2RS H32 H(CC[6a]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2RS CAN OAX SINGLE n 1.420 0.0100 1.420 0.0100 -2RS CAQ CAN SINGLE n 1.506 0.0100 1.506 0.0100 -2RS OAX CAO SINGLE n 1.420 0.0100 1.420 0.0100 -2RS CAQ NBI SINGLE n 1.464 0.0116 1.464 0.0116 -2RS CAO CAR SINGLE n 1.506 0.0100 1.506 0.0100 -2RS CAR NBI SINGLE n 1.464 0.0116 1.464 0.0116 -2RS NBI CAP SINGLE n 1.470 0.0112 1.470 0.0112 -2RS CAP CAL SINGLE n 1.519 0.0160 1.519 0.0160 -2RS CAL CAM SINGLE n 1.512 0.0100 1.512 0.0100 -2RS CAM OAY SINGLE n 1.438 0.0100 1.438 0.0100 -2RS OAY CBG SINGLE n 1.337 0.0104 1.337 0.0104 -2RS CBG NAT DOUBLE y 1.322 0.0102 1.322 0.0102 -2RS CBG NAU SINGLE y 1.322 0.0102 1.322 0.0102 -2RS NAT CBE SINGLE y 1.343 0.0100 1.343 0.0100 -2RS CBF NAU DOUBLE y 1.343 0.0100 1.343 0.0100 -2RS NAV CBE SINGLE n 1.352 0.0129 1.352 0.0129 -2RS NAS CBE DOUBLE y 1.337 0.0108 1.337 0.0108 -2RS NAV CBD SINGLE n 1.413 0.0102 1.413 0.0102 -2RS NAS CBF SINGLE y 1.337 0.0108 1.337 0.0108 -2RS CBF NAW SINGLE n 1.352 0.0129 1.352 0.0129 -2RS CBD CAH DOUBLE y 1.398 0.0100 1.398 0.0100 -2RS CAH CAF SINGLE y 1.377 0.0100 1.377 0.0100 -2RS CBD CAI SINGLE y 1.398 0.0100 1.398 0.0100 -2RS NAW CBH SINGLE n 1.423 0.0118 1.423 0.0118 -2RS CAF CBA DOUBLE y 1.392 0.0100 1.392 0.0100 -2RS CAG CAI DOUBLE y 1.377 0.0100 1.377 0.0100 -2RS CBC CAC SINGLE n 1.506 0.0100 1.506 0.0100 -2RS CBA CAG SINGLE y 1.392 0.0100 1.392 0.0100 -2RS CBA CAE SINGLE n 1.441 0.0112 1.441 0.0112 -2RS CBH CBC SINGLE y 1.399 0.0100 1.399 0.0100 -2RS CBH CBB DOUBLE y 1.399 0.0100 1.399 0.0100 -2RS CBB CAB SINGLE n 1.506 0.0100 1.506 0.0100 -2RS CAK CBC DOUBLE y 1.393 0.0100 1.393 0.0100 -2RS CAE NAD TRIPLE n 1.149 0.0200 1.149 0.0200 -2RS CBB CAJ SINGLE y 1.393 0.0100 1.393 0.0100 -2RS CAZ CAK SINGLE y 1.386 0.0100 1.386 0.0100 -2RS CAJ CAZ DOUBLE y 1.386 0.0100 1.386 0.0100 -2RS CAZ CAA SINGLE n 1.511 0.0100 1.511 0.0100 -2RS CAQ H1 SINGLE n 1.089 0.0100 0.983 0.0103 -2RS CAQ H2 SINGLE n 1.089 0.0100 0.983 0.0103 -2RS CAN H3 SINGLE n 1.089 0.0100 0.978 0.0127 -2RS CAN H4 SINGLE n 1.089 0.0100 0.978 0.0127 -2RS CAO H5 SINGLE n 1.089 0.0100 0.978 0.0127 -2RS CAO H6 SINGLE n 1.089 0.0100 0.978 0.0127 -2RS CAR H7 SINGLE n 1.089 0.0100 0.983 0.0103 -2RS CAR H8 SINGLE n 1.089 0.0100 0.983 0.0103 -2RS CAP H10 SINGLE n 1.089 0.0100 0.977 0.0152 -2RS CAP H11 SINGLE n 1.089 0.0100 0.977 0.0152 -2RS CAL H12 SINGLE n 1.089 0.0100 0.982 0.0148 -2RS CAL H13 SINGLE n 1.089 0.0100 0.982 0.0148 -2RS CAM H14 SINGLE n 1.089 0.0100 0.979 0.0131 -2RS CAM H15 SINGLE n 1.089 0.0100 0.979 0.0131 -2RS NAV H16 SINGLE n 1.016 0.0100 0.874 0.0200 -2RS CAH H17 SINGLE n 1.082 0.0130 0.941 0.0138 -2RS CAF H18 SINGLE n 1.082 0.0130 0.941 0.0168 -2RS CAG H19 SINGLE n 1.082 0.0130 0.941 0.0168 -2RS CAI H20 SINGLE n 1.082 0.0130 0.941 0.0138 -2RS NAW H21 SINGLE n 1.016 0.0100 0.874 0.0200 -2RS CAB H22 SINGLE n 1.089 0.0100 0.971 0.0135 -2RS CAB H23 SINGLE n 1.089 0.0100 0.971 0.0135 -2RS CAB H24 SINGLE n 1.089 0.0100 0.971 0.0135 -2RS CAJ H25 SINGLE n 1.082 0.0130 0.944 0.0143 -2RS CAA H26 SINGLE n 1.089 0.0100 0.971 0.0135 -2RS CAA H27 SINGLE n 1.089 0.0100 0.971 0.0135 -2RS CAA H28 SINGLE n 1.089 0.0100 0.971 0.0135 -2RS CAK H29 SINGLE n 1.082 0.0130 0.944 0.0143 -2RS CAC H30 SINGLE n 1.089 0.0100 0.971 0.0135 -2RS CAC H31 SINGLE n 1.089 0.0100 0.971 0.0135 -2RS CAC H32 SINGLE n 1.089 0.0100 0.971 0.0135 +2RS CAN OAX SINGLE n 1.420 0.0130 1.420 0.0130 +2RS CAQ CAN SINGLE n 1.506 0.0113 1.506 0.0113 +2RS OAX CAO SINGLE n 1.420 0.0130 1.420 0.0130 +2RS CAQ NBI SINGLE n 1.465 0.0136 1.465 0.0136 +2RS CAO CAR SINGLE n 1.506 0.0113 1.506 0.0113 +2RS CAR NBI SINGLE n 1.465 0.0136 1.465 0.0136 +2RS NBI CAP SINGLE n 1.467 0.0100 1.467 0.0100 +2RS CAP CAL SINGLE n 1.521 0.0110 1.521 0.0110 +2RS CAL CAM SINGLE n 1.510 0.0108 1.510 0.0108 +2RS CAM OAY SINGLE n 1.452 0.0100 1.452 0.0100 +2RS OAY CBG SINGLE n 1.339 0.0100 1.339 0.0100 +2RS CBG NAT DOUBLE y 1.324 0.0100 1.324 0.0100 +2RS CBG NAU SINGLE y 1.324 0.0100 1.324 0.0100 +2RS NAT CBE SINGLE y 1.343 0.0100 1.343 0.0100 +2RS CBF NAU DOUBLE y 1.343 0.0100 1.343 0.0100 +2RS NAV CBE SINGLE n 1.356 0.0124 1.356 0.0124 +2RS NAS CBE DOUBLE y 1.337 0.0100 1.337 0.0100 +2RS NAV CBD SINGLE n 1.414 0.0100 1.414 0.0100 +2RS NAS CBF SINGLE y 1.337 0.0100 1.337 0.0100 +2RS CBF NAW SINGLE n 1.356 0.0124 1.356 0.0124 +2RS CBD CAH DOUBLE y 1.394 0.0100 1.394 0.0100 +2RS CAH CAF SINGLE y 1.377 0.0100 1.377 0.0100 +2RS CBD CAI SINGLE y 1.394 0.0100 1.394 0.0100 +2RS NAW CBH SINGLE n 1.422 0.0100 1.422 0.0100 +2RS CAF CBA DOUBLE y 1.392 0.0100 1.392 0.0100 +2RS CAG CAI DOUBLE y 1.377 0.0100 1.377 0.0100 +2RS CBC CAC SINGLE n 1.505 0.0100 1.505 0.0100 +2RS CBA CAG SINGLE y 1.392 0.0100 1.392 0.0100 +2RS CBA CAE SINGLE n 1.440 0.0107 1.440 0.0107 +2RS CBH CBC SINGLE y 1.399 0.0100 1.399 0.0100 +2RS CBH CBB DOUBLE y 1.399 0.0100 1.399 0.0100 +2RS CBB CAB SINGLE n 1.505 0.0100 1.505 0.0100 +2RS CAK CBC DOUBLE y 1.393 0.0100 1.393 0.0100 +2RS CAE NAD TRIPLE n 1.143 0.0104 1.143 0.0104 +2RS CBB CAJ SINGLE y 1.393 0.0100 1.393 0.0100 +2RS CAZ CAK SINGLE y 1.386 0.0119 1.386 0.0119 +2RS CAJ CAZ DOUBLE y 1.386 0.0119 1.386 0.0119 +2RS CAZ CAA SINGLE n 1.511 0.0100 1.511 0.0100 +2RS CAQ H1 SINGLE n 1.092 0.0100 0.982 0.0103 +2RS CAQ H2 SINGLE n 1.092 0.0100 0.982 0.0103 +2RS CAN H3 SINGLE n 1.092 0.0100 0.981 0.0188 +2RS CAN H4 SINGLE n 1.092 0.0100 0.981 0.0188 +2RS CAO H5 SINGLE n 1.092 0.0100 0.981 0.0188 +2RS CAO H6 SINGLE n 1.092 0.0100 0.981 0.0188 +2RS CAR H7 SINGLE n 1.092 0.0100 0.982 0.0103 +2RS CAR H8 SINGLE n 1.092 0.0100 0.982 0.0103 +2RS CAP H10 SINGLE n 1.092 0.0100 0.978 0.0107 +2RS CAP H11 SINGLE n 1.092 0.0100 0.978 0.0107 +2RS CAL H12 SINGLE n 1.092 0.0100 0.982 0.0161 +2RS CAL H13 SINGLE n 1.092 0.0100 0.982 0.0161 +2RS CAM H14 SINGLE n 1.092 0.0100 0.983 0.0200 +2RS CAM H15 SINGLE n 1.092 0.0100 0.983 0.0200 +2RS NAV H16 SINGLE n 1.013 0.0120 0.876 0.0200 +2RS CAH H17 SINGLE n 1.085 0.0150 0.942 0.0140 +2RS CAF H18 SINGLE n 1.085 0.0150 0.944 0.0152 +2RS CAG H19 SINGLE n 1.085 0.0150 0.944 0.0152 +2RS CAI H20 SINGLE n 1.085 0.0150 0.942 0.0140 +2RS NAW H21 SINGLE n 1.013 0.0120 0.876 0.0200 +2RS CAB H22 SINGLE n 1.092 0.0100 0.972 0.0144 +2RS CAB H23 SINGLE n 1.092 0.0100 0.972 0.0144 +2RS CAB H24 SINGLE n 1.092 0.0100 0.972 0.0144 +2RS CAJ H25 SINGLE n 1.085 0.0150 0.947 0.0147 +2RS CAA H26 SINGLE n 1.092 0.0100 0.972 0.0144 +2RS CAA H27 SINGLE n 1.092 0.0100 0.972 0.0144 +2RS CAA H28 SINGLE n 1.092 0.0100 0.972 0.0144 +2RS CAK H29 SINGLE n 1.085 0.0150 0.947 0.0147 +2RS CAC H30 SINGLE n 1.092 0.0100 0.972 0.0144 +2RS CAC H31 SINGLE n 1.092 0.0100 0.972 0.0144 +2RS CAC H32 SINGLE n 1.092 0.0100 0.972 0.0144 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -173,126 +245,127 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2RS CAN CAQ NBI 110.272 1.50 -2RS CAN CAQ H1 109.668 1.50 -2RS CAN CAQ H2 109.668 1.50 -2RS NBI CAQ H1 109.589 1.50 -2RS NBI CAQ H2 109.589 1.50 -2RS H1 CAQ H2 108.316 1.50 -2RS OAX CAN CAQ 111.652 1.50 -2RS OAX CAN H3 109.195 1.50 -2RS OAX CAN H4 109.195 1.50 -2RS CAQ CAN H3 109.301 1.50 -2RS CAQ CAN H4 109.301 1.50 -2RS H3 CAN H4 108.175 1.50 -2RS CAN OAX CAO 109.829 1.50 -2RS OAX CAO CAR 111.652 1.50 -2RS OAX CAO H5 109.195 1.50 -2RS OAX CAO H6 109.195 1.50 -2RS CAR CAO H5 109.301 1.50 -2RS CAR CAO H6 109.301 1.50 -2RS H5 CAO H6 108.175 1.50 -2RS CAO CAR NBI 110.272 1.50 -2RS CAO CAR H7 109.668 1.50 -2RS CAO CAR H8 109.668 1.50 -2RS NBI CAR H7 109.589 1.50 -2RS NBI CAR H8 109.589 1.50 -2RS H7 CAR H8 108.316 1.50 -2RS CAQ NBI CAR 108.582 1.50 -2RS CAQ NBI CAP 111.528 2.60 -2RS CAR NBI CAP 111.528 2.60 -2RS NBI CAP CAL 114.142 2.66 -2RS NBI CAP H10 108.728 1.50 -2RS NBI CAP H11 108.728 1.50 -2RS CAL CAP H10 109.033 1.50 -2RS CAL CAP H11 109.033 1.50 -2RS H10 CAP H11 107.831 1.50 -2RS CAP CAL CAM 112.643 1.89 -2RS CAP CAL H12 109.199 1.59 -2RS CAP CAL H13 109.199 1.59 -2RS CAM CAL H12 109.146 1.50 -2RS CAM CAL H13 109.146 1.50 -2RS H12 CAL H13 107.514 1.50 -2RS CAL CAM OAY 108.230 2.17 -2RS CAL CAM H14 110.133 1.50 -2RS CAL CAM H15 110.133 1.50 -2RS OAY CAM H14 110.003 1.50 -2RS OAY CAM H15 110.003 1.50 -2RS H14 CAM H15 108.474 1.50 -2RS CAM OAY CBG 117.287 1.50 -2RS CBE NAV CBD 129.384 1.99 -2RS CBE NAV H16 114.882 1.54 -2RS CBD NAV H16 115.734 1.50 -2RS NAV CBD CAH 120.554 3.00 -2RS NAV CBD CAI 120.554 3.00 -2RS CAH CBD CAI 118.893 1.50 -2RS CBD CAH CAF 120.239 1.50 -2RS CBD CAH H17 119.721 1.50 -2RS CAF CAH H17 120.040 1.50 -2RS CAH CAF CBA 120.262 1.50 -2RS CAH CAF H18 119.488 1.50 -2RS CBA CAF H18 120.250 1.50 -2RS CAF CBA CAG 120.106 1.50 -2RS CAF CBA CAE 119.947 1.50 -2RS CAG CBA CAE 119.947 1.50 -2RS CBA CAE NAD 177.968 1.50 -2RS CAI CAG CBA 120.262 1.50 -2RS CAI CAG H19 119.488 1.50 -2RS CBA CAG H19 120.250 1.50 -2RS CBD CAI CAG 120.239 1.50 -2RS CBD CAI H20 119.721 1.50 -2RS CAG CAI H20 120.040 1.50 -2RS CBE NAS CBF 114.762 1.50 -2RS NAU CBF NAS 124.417 1.50 -2RS NAU CBF NAW 117.135 2.95 -2RS NAS CBF NAW 118.448 2.86 -2RS OAY CBG NAT 116.922 3.00 -2RS OAY CBG NAU 116.922 3.00 -2RS NAT CBG NAU 126.155 1.50 -2RS CBG NAU CBF 115.124 1.50 -2RS CBG NAT CBE 115.124 1.50 -2RS NAT CBE NAV 117.135 2.95 -2RS NAT CBE NAS 124.417 1.50 -2RS NAV CBE NAS 118.448 2.86 -2RS CBF NAW CBH 129.158 2.21 -2RS CBF NAW H21 114.680 1.54 -2RS CBH NAW H21 116.162 2.39 -2RS NAW CBH CBC 119.278 1.50 -2RS NAW CBH CBB 119.280 1.50 -2RS CBC CBH CBB 121.444 1.50 -2RS CBH CBB CAB 121.603 1.50 -2RS CBH CBB CAJ 117.964 1.50 -2RS CAB CBB CAJ 120.433 1.50 -2RS CBB CAB H22 109.584 1.50 -2RS CBB CAB H23 109.584 1.50 -2RS CBB CAB H24 109.584 1.50 -2RS H22 CAB H23 109.348 1.50 -2RS H22 CAB H24 109.348 1.50 -2RS H23 CAB H24 109.348 1.50 -2RS CBB CAJ CAZ 122.339 1.50 -2RS CBB CAJ H25 118.764 1.50 -2RS CAZ CAJ H25 118.897 1.50 -2RS CAK CAZ CAJ 117.954 1.50 -2RS CAK CAZ CAA 121.020 1.50 -2RS CAJ CAZ CAA 121.020 1.50 -2RS CAZ CAA H26 109.567 1.50 -2RS CAZ CAA H27 109.567 1.50 -2RS CAZ CAA H28 109.567 1.50 -2RS H26 CAA H27 109.348 1.50 -2RS H26 CAA H28 109.348 1.50 -2RS H27 CAA H28 109.348 1.50 -2RS CBC CAK CAZ 122.339 1.50 -2RS CBC CAK H29 118.764 1.50 -2RS CAZ CAK H29 118.897 1.50 -2RS CAC CBC CBH 121.603 1.50 -2RS CAC CBC CAK 120.433 1.50 -2RS CBH CBC CAK 117.964 1.50 -2RS CBC CAC H30 109.584 1.50 -2RS CBC CAC H31 109.584 1.50 -2RS CBC CAC H32 109.584 1.50 -2RS H30 CAC H31 109.348 1.50 -2RS H30 CAC H32 109.348 1.50 -2RS H31 CAC H32 109.348 1.50 +2RS CAN CAQ NBI 110.238 1.50 +2RS CAN CAQ H1 109.683 1.50 +2RS CAN CAQ H2 109.683 1.50 +2RS NBI CAQ H1 109.603 1.50 +2RS NBI CAQ H2 109.603 1.50 +2RS H1 CAQ H2 108.330 1.71 +2RS OAX CAN CAQ 111.608 1.50 +2RS OAX CAN H3 109.192 1.50 +2RS OAX CAN H4 109.192 1.50 +2RS CAQ CAN H3 109.319 1.50 +2RS CAQ CAN H4 109.319 1.50 +2RS H3 CAN H4 108.237 1.54 +2RS CAN OAX CAO 109.840 1.50 +2RS OAX CAO CAR 111.608 1.50 +2RS OAX CAO H5 109.192 1.50 +2RS OAX CAO H6 109.192 1.50 +2RS CAR CAO H5 109.319 1.50 +2RS CAR CAO H6 109.319 1.50 +2RS H5 CAO H6 108.237 1.54 +2RS CAO CAR NBI 110.238 1.50 +2RS CAO CAR H7 109.683 1.50 +2RS CAO CAR H8 109.683 1.50 +2RS NBI CAR H7 109.603 1.50 +2RS NBI CAR H8 109.603 1.50 +2RS H7 CAR H8 108.330 1.71 +2RS CAQ NBI CAR 108.709 1.50 +2RS CAQ NBI CAP 111.320 3.00 +2RS CAR NBI CAP 111.320 3.00 +2RS NBI CAP CAL 113.103 3.00 +2RS NBI CAP H10 108.786 1.50 +2RS NBI CAP H11 108.786 1.50 +2RS CAL CAP H10 109.159 1.50 +2RS CAL CAP H11 109.159 1.50 +2RS H10 CAP H11 107.914 1.50 +2RS CAP CAL CAM 112.150 2.10 +2RS CAP CAL H12 109.251 1.50 +2RS CAP CAL H13 109.251 1.50 +2RS CAM CAL H12 109.014 1.50 +2RS CAM CAL H13 109.014 1.50 +2RS H12 CAL H13 107.727 1.50 +2RS CAL CAM OAY 108.326 3.00 +2RS CAL CAM H14 110.512 1.50 +2RS CAL CAM H15 110.512 1.50 +2RS OAY CAM H14 109.740 1.50 +2RS OAY CAM H15 109.740 1.50 +2RS H14 CAM H15 108.429 1.50 +2RS CAM OAY CBG 117.971 1.50 +2RS CBE NAV CBD 129.169 3.00 +2RS CBE NAV H16 114.799 3.00 +2RS CBD NAV H16 116.032 3.00 +2RS NAV CBD CAH 120.613 3.00 +2RS NAV CBD CAI 120.613 3.00 +2RS CAH CBD CAI 118.774 1.50 +2RS CBD CAH CAF 120.239 1.50 +2RS CBD CAH H17 119.739 1.50 +2RS CAF CAH H17 120.023 1.50 +2RS CAH CAF CBA 120.397 1.50 +2RS CAH CAF H18 119.441 1.50 +2RS CBA CAF H18 120.162 1.50 +2RS CAF CBA CAG 119.954 1.50 +2RS CAF CBA CAE 120.023 1.50 +2RS CAG CBA CAE 120.023 1.50 +2RS CBA CAE NAD 180.000 3.00 +2RS CAI CAG CBA 120.397 1.50 +2RS CAI CAG H19 119.441 1.50 +2RS CBA CAG H19 120.162 1.50 +2RS CBD CAI CAG 120.239 1.50 +2RS CBD CAI H20 119.739 1.50 +2RS CAG CAI H20 120.023 1.50 +2RS CBE NAS CBF 113.824 1.50 +2RS NAU CBF NAS 124.151 2.05 +2RS NAU CBF NAW 119.456 1.50 +2RS NAS CBF NAW 116.394 3.00 +2RS OAY CBG NAT 115.895 3.00 +2RS OAY CBG NAU 115.895 3.00 +2RS NAT CBG NAU 128.211 1.50 +2RS CBG NAU CBF 114.832 2.10 +2RS CBG NAT CBE 114.832 2.10 +2RS NAT CBE NAV 119.456 1.50 +2RS NAT CBE NAS 124.151 2.05 +2RS NAV CBE NAS 116.394 3.00 +2RS CBF NAW CBH 128.993 3.00 +2RS CBF NAW H21 114.756 3.00 +2RS CBH NAW H21 116.251 3.00 +2RS NAW CBH CBC 119.322 1.76 +2RS NAW CBH CBB 119.322 1.76 +2RS CBC CBH CBB 121.356 1.50 +2RS CBH CBB CAB 121.488 1.50 +2RS CBH CBB CAJ 117.985 1.96 +2RS CAB CBB CAJ 120.528 1.50 +2RS CBB CAB H22 109.579 1.50 +2RS CBB CAB H23 109.579 1.50 +2RS CBB CAB H24 109.579 1.50 +2RS H22 CAB H23 109.334 1.91 +2RS H22 CAB H24 109.334 1.91 +2RS H23 CAB H24 109.334 1.91 +2RS CBB CAJ CAZ 122.312 1.50 +2RS CBB CAJ H25 118.781 1.50 +2RS CAZ CAJ H25 118.906 1.50 +2RS CAK CAZ CAJ 118.049 1.50 +2RS CAK CAZ CAA 120.976 1.50 +2RS CAJ CAZ CAA 120.976 1.50 +2RS CAZ CAA H26 109.565 1.50 +2RS CAZ CAA H27 109.565 1.50 +2RS CAZ CAA H28 109.565 1.50 +2RS H26 CAA H27 109.334 1.91 +2RS H26 CAA H28 109.334 1.91 +2RS H27 CAA H28 109.334 1.91 +2RS CBC CAK CAZ 122.312 1.50 +2RS CBC CAK H29 118.781 1.50 +2RS CAZ CAK H29 118.906 1.50 +2RS CAC CBC CBH 121.488 1.50 +2RS CAC CBC CAK 120.528 1.50 +2RS CBH CBC CAK 117.985 1.96 +2RS CBC CAC H30 109.579 1.50 +2RS CBC CAC H31 109.579 1.50 +2RS CBC CAC H32 109.579 1.50 +2RS H30 CAC H31 109.334 1.91 +2RS H30 CAC H32 109.334 1.91 +2RS H31 CAC H32 109.334 1.91 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -303,43 +376,43 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2RS sp3_sp3_1 OAX CAN CAQ NBI 60.000 10.0 3 -2RS sp3_sp3_32 CAN CAQ NBI CAP -60.000 10.0 3 -2RS sp2_sp2_7 CAH CBD NAV CBE 180.000 5.0 2 -2RS sp2_sp2_3 NAT CBE NAV CBD 180.000 5.0 2 -2RS const_sp2_sp2_2 CAF CAH CBD NAV 180.000 5.0 2 -2RS const_54 CAG CAI CBD NAV 180.000 10.0 2 -2RS const_sp2_sp2_5 CBA CAF CAH CBD 0.000 5.0 2 -2RS const_10 CAH CAF CBA CAE 180.000 10.0 2 -2RS other_tor_1 NAD CAE CBA CAF 90.000 10.0 1 -2RS const_14 CAI CAG CBA CAE 180.000 10.0 2 -2RS const_17 CBA CAG CAI CBD 0.000 10.0 2 -2RS const_52 NAW CBF NAS CBE 180.000 10.0 2 -2RS const_42 NAV CBE NAS CBF 180.000 10.0 2 -2RS sp3_sp3_10 CAQ CAN OAX CAO -60.000 10.0 3 -2RS const_50 NAW CBF NAU CBG 180.000 10.0 2 -2RS sp2_sp2_11 NAU CBF NAW CBH 180.000 5.0 2 -2RS const_48 OAY CBG NAU CBF 180.000 10.0 2 -2RS const_46 OAY CBG NAT CBE 180.000 10.0 2 -2RS const_44 NAV CBE NAT CBG 180.000 10.0 2 -2RS sp2_sp2_15 CBC CBH NAW CBF 180.000 5.0 2 -2RS const_60 CAB CBB CBH NAW 0.000 10.0 2 -2RS const_24 CAC CBC CBH NAW 0.000 10.0 2 -2RS sp2_sp3_7 CBH CBB CAB H22 150.000 10.0 6 -2RS const_38 CAZ CAJ CBB CAB 180.000 10.0 2 -2RS const_34 CBB CAJ CAZ CAA 180.000 10.0 2 -2RS sp3_sp3_13 CAR CAO OAX CAN 60.000 10.0 3 -2RS sp2_sp3_13 CAK CAZ CAA H26 150.000 10.0 6 -2RS const_30 CBC CAK CAZ CAA 180.000 10.0 2 -2RS const_26 CAZ CAK CBC CAC 180.000 10.0 2 -2RS sp2_sp3_1 CBH CBC CAC H30 150.000 10.0 6 -2RS sp3_sp3_16 OAX CAO CAR NBI -60.000 10.0 3 -2RS sp3_sp3_26 CAO CAR NBI CAP 180.000 10.0 3 -2RS sp3_sp3_38 CAL CAP NBI CAQ -60.000 10.0 3 -2RS sp3_sp3_43 CAM CAL CAP NBI 180.000 10.0 3 -2RS sp3_sp3_52 CAP CAL CAM OAY 180.000 10.0 3 -2RS sp3_sp3_61 CAL CAM OAY CBG 180.000 10.0 3 -2RS sp2_sp2_1 NAT CBG OAY CAM 180.000 5.0 2 +2RS sp3_sp3_1 OAX CAN CAQ NBI 60.000 10.0 3 +2RS sp3_sp3_2 CAN CAQ NBI CAP -60.000 10.0 3 +2RS sp2_sp2_1 CAH CBD NAV CBE 180.000 5.0 2 +2RS sp2_sp2_2 NAT CBE NAV CBD 180.000 5.0 2 +2RS const_0 CAF CAH CBD NAV 180.000 0.0 1 +2RS const_1 CAG CAI CBD NAV 180.000 0.0 1 +2RS const_2 CBA CAF CAH CBD 0.000 0.0 1 +2RS const_3 CAH CAF CBA CAE 180.000 0.0 1 +2RS const_4 CAI CAG CBA CAE 180.000 0.0 1 +2RS const_5 CBA CAG CAI CBD 0.000 0.0 1 +2RS const_6 NAW CBF NAS CBE 180.000 0.0 1 +2RS const_7 NAV CBE NAS CBF 180.000 0.0 1 +2RS sp3_sp3_3 CAQ CAN OAX CAO -60.000 10.0 3 +2RS const_8 NAW CBF NAU CBG 180.000 0.0 1 +2RS sp2_sp2_3 NAU CBF NAW CBH 180.000 5.0 2 +2RS const_9 OAY CBG NAU CBF 180.000 0.0 1 +2RS const_10 OAY CBG NAT CBE 180.000 0.0 1 +2RS const_11 NAV CBE NAT CBG 180.000 0.0 1 +2RS sp2_sp2_4 CBC CBH NAW CBF 180.000 5.0 2 +2RS const_12 CAB CBB CBH NAW 0.000 0.0 1 +2RS const_13 CAC CBC CBH NAW 0.000 0.0 1 +2RS sp2_sp3_1 CBH CBB CAB H22 150.000 20.0 6 +2RS const_14 CAZ CAJ CBB CAB 180.000 0.0 1 +2RS const_15 CBB CAJ CAZ CAA 180.000 0.0 1 +2RS sp3_sp3_4 CAR CAO OAX CAN 60.000 10.0 3 +2RS sp2_sp3_2 CAK CAZ CAA H26 150.000 20.0 6 +2RS const_16 CBC CAK CAZ CAA 180.000 0.0 1 +2RS const_17 CAZ CAK CBC CAC 180.000 0.0 1 +2RS sp2_sp3_3 CBH CBC CAC H30 150.000 20.0 6 +2RS sp3_sp3_5 OAX CAO CAR NBI -60.000 10.0 3 +2RS sp3_sp3_6 CAO CAR NBI CAP 180.000 10.0 3 +2RS sp3_sp3_7 CAL CAP NBI CAQ -60.000 10.0 3 +2RS sp3_sp3_8 CAM CAL CAP NBI 180.000 10.0 3 +2RS sp3_sp3_9 CAP CAL CAM OAY 180.000 10.0 3 +2RS sp2_sp3_4 CAL CAM OAY CBG 180.000 20.0 3 +2RS sp2_sp2_5 NAT CBG OAY CAM 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -348,72 +421,105 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -2RS chir_1 NBI CAQ CAR CAP both +2RS chir_1 NBI CAQ CAR CAP both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2RS plan-1 CAE 0.020 -2RS plan-1 CAF 0.020 -2RS plan-1 CAG 0.020 -2RS plan-1 CAH 0.020 -2RS plan-1 CAI 0.020 -2RS plan-1 CBA 0.020 -2RS plan-1 CBD 0.020 -2RS plan-1 H17 0.020 -2RS plan-1 H18 0.020 -2RS plan-1 H19 0.020 -2RS plan-1 H20 0.020 -2RS plan-1 NAV 0.020 -2RS plan-2 CBE 0.020 -2RS plan-2 CBF 0.020 -2RS plan-2 CBG 0.020 -2RS plan-2 NAS 0.020 -2RS plan-2 NAT 0.020 -2RS plan-2 NAU 0.020 -2RS plan-2 NAV 0.020 -2RS plan-2 NAW 0.020 -2RS plan-2 OAY 0.020 -2RS plan-3 CAA 0.020 -2RS plan-3 CAB 0.020 -2RS plan-3 CAC 0.020 -2RS plan-3 CAJ 0.020 -2RS plan-3 CAK 0.020 -2RS plan-3 CAZ 0.020 -2RS plan-3 CBB 0.020 -2RS plan-3 CBC 0.020 -2RS plan-3 CBH 0.020 -2RS plan-3 H25 0.020 -2RS plan-3 H29 0.020 -2RS plan-3 NAW 0.020 -2RS plan-4 CBD 0.020 -2RS plan-4 CBE 0.020 -2RS plan-4 H16 0.020 -2RS plan-4 NAV 0.020 -2RS plan-5 CBF 0.020 -2RS plan-5 CBH 0.020 -2RS plan-5 H21 0.020 -2RS plan-5 NAW 0.020 +2RS plan-1 CAE 0.020 +2RS plan-1 CAF 0.020 +2RS plan-1 CAG 0.020 +2RS plan-1 CAH 0.020 +2RS plan-1 CAI 0.020 +2RS plan-1 CBA 0.020 +2RS plan-1 CBD 0.020 +2RS plan-1 H17 0.020 +2RS plan-1 H18 0.020 +2RS plan-1 H19 0.020 +2RS plan-1 H20 0.020 +2RS plan-1 NAV 0.020 +2RS plan-2 CBE 0.020 +2RS plan-2 CBF 0.020 +2RS plan-2 CBG 0.020 +2RS plan-2 NAS 0.020 +2RS plan-2 NAT 0.020 +2RS plan-2 NAU 0.020 +2RS plan-2 NAV 0.020 +2RS plan-2 NAW 0.020 +2RS plan-2 OAY 0.020 +2RS plan-3 CAA 0.020 +2RS plan-3 CAB 0.020 +2RS plan-3 CAC 0.020 +2RS plan-3 CAJ 0.020 +2RS plan-3 CAK 0.020 +2RS plan-3 CAZ 0.020 +2RS plan-3 CBB 0.020 +2RS plan-3 CBC 0.020 +2RS plan-3 CBH 0.020 +2RS plan-3 H25 0.020 +2RS plan-3 H29 0.020 +2RS plan-3 NAW 0.020 +2RS plan-4 CBD 0.020 +2RS plan-4 CBE 0.020 +2RS plan-4 H16 0.020 +2RS plan-4 NAV 0.020 +2RS plan-5 CBF 0.020 +2RS plan-5 CBH 0.020 +2RS plan-5 H21 0.020 +2RS plan-5 NAW 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2RS ring-1 CAQ NO +2RS ring-1 CAN NO +2RS ring-1 OAX NO +2RS ring-1 CAO NO +2RS ring-1 CAR NO +2RS ring-1 NBI NO +2RS ring-2 CBD YES +2RS ring-2 CAH YES +2RS ring-2 CAF YES +2RS ring-2 CBA YES +2RS ring-2 CAG YES +2RS ring-2 CAI YES +2RS ring-3 NAS YES +2RS ring-3 CBF YES +2RS ring-3 CBG YES +2RS ring-3 NAU YES +2RS ring-3 NAT YES +2RS ring-3 CBE YES +2RS ring-4 CBH YES +2RS ring-4 CBB YES +2RS ring-4 CAJ YES +2RS ring-4 CAZ YES +2RS ring-4 CAK YES +2RS ring-4 CBC YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2RS SMILES ACDLabs 12.01 N#Cc1ccc(cc1)Nc2nc(nc(n2)Nc3c(cc(cc3C)C)C)OCCCN4CCOCC4 -2RS InChI InChI 1.03 InChI=1S/C26H31N7O2/c1-18-15-19(2)23(20(3)16-18)29-25-30-24(28-22-7-5-21(17-27)6-8-22)31-26(32-25)35-12-4-9-33-10-13-34-14-11-33/h5-8,15-16H,4,9-14H2,1-3H3,(H2,28,29,30,31,32) -2RS InChIKey InChI 1.03 WHJBZYIBIYGODX-UHFFFAOYSA-N -2RS SMILES_CANONICAL CACTVS 3.385 Cc1cc(C)c(Nc2nc(Nc3ccc(cc3)C#N)nc(OCCCN4CCOCC4)n2)c(C)c1 -2RS SMILES CACTVS 3.385 Cc1cc(C)c(Nc2nc(Nc3ccc(cc3)C#N)nc(OCCCN4CCOCC4)n2)c(C)c1 -2RS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 Cc1cc(c(c(c1)C)Nc2nc(nc(n2)OCCCN3CCOCC3)Nc4ccc(cc4)C#N)C -2RS SMILES "OpenEye OEToolkits" 1.7.6 Cc1cc(c(c(c1)C)Nc2nc(nc(n2)OCCCN3CCOCC3)Nc4ccc(cc4)C#N)C +2RS SMILES ACDLabs 12.01 "N#Cc1ccc(cc1)Nc2nc(nc(n2)Nc3c(cc(cc3C)C)C)OCCCN4CCOCC4" +2RS InChI InChI 1.03 "InChI=1S/C26H31N7O2/c1-18-15-19(2)23(20(3)16-18)29-25-30-24(28-22-7-5-21(17-27)6-8-22)31-26(32-25)35-12-4-9-33-10-13-34-14-11-33/h5-8,15-16H,4,9-14H2,1-3H3,(H2,28,29,30,31,32)" +2RS InChIKey InChI 1.03 WHJBZYIBIYGODX-UHFFFAOYSA-N +2RS SMILES_CANONICAL CACTVS 3.385 "Cc1cc(C)c(Nc2nc(Nc3ccc(cc3)C#N)nc(OCCCN4CCOCC4)n2)c(C)c1" +2RS SMILES CACTVS 3.385 "Cc1cc(C)c(Nc2nc(Nc3ccc(cc3)C#N)nc(OCCCN4CCOCC4)n2)c(C)c1" +2RS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(c(c(c1)C)Nc2nc(nc(n2)OCCCN3CCOCC3)Nc4ccc(cc4)C#N)C" +2RS SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(c(c(c1)C)Nc2nc(nc(n2)OCCCN3CCOCC3)Nc4ccc(cc4)C#N)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2RS acedrg 243 "dictionary generator" -2RS acedrg_database 11 "data source" -2RS rdkit 2017.03.2 "Chemoinformatics tool" -2RS refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2RS acedrg 326 "dictionary generator" +2RS acedrg_database 12 "data source" +2RS rdkit 2023.03.3 "Chemoinformatics tool" +2RS servalcat 0.4.120 'optimization tool' diff --git a/2/2RT.cif b/2/2RT.cif index a2df30199..83c95d347 100644 --- a/2/2RT.cif +++ b/2/2RT.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,117 +7,167 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2RT 2RT 4-({4-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile NON-POLYMER 43 25 . -# +2RT 2RT "4-({4-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile" NON-POLYMER 43 25 . + data_comp_2RT -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2RT NAV N NH1 0 52.535 -26.253 33.724 -2RT CBD C CR6 0 51.631 -27.132 34.368 -2RT CAH C CR16 0 51.870 -28.513 34.403 -2RT CAF C CR16 0 50.988 -29.359 35.045 -2RT CBA C CR6 0 49.853 -28.845 35.673 -2RT CAE C CSP 0 48.933 -29.730 36.342 -2RT NAD N NSP 0 48.223 -30.403 36.946 -2RT CAG C CR16 0 49.611 -27.472 35.649 -2RT CAI C CR16 0 50.488 -26.624 35.004 -2RT NAS N NRD6 0 53.069 -24.980 35.552 -2RT CBF C CR6 0 53.795 -23.981 36.074 -2RT CBG C CR16 0 54.819 -23.594 34.092 -2RT NAU N NRD6 0 54.690 -23.258 35.368 -2RT NAT N NRD6 0 54.149 -24.563 33.484 -2RT CBE C CR6 0 53.272 -25.242 34.253 -2RT NAW N NH1 0 53.569 -23.734 37.389 -2RT CBH C CR6 0 52.552 -24.297 38.217 -2RT CBB C CR6 0 51.370 -23.574 38.444 -2RT CAB C CH3 0 51.165 -22.193 37.876 -2RT CAJ C CR16 0 50.382 -24.167 39.235 -2RT CAZ C CR6 0 50.526 -25.436 39.781 -2RT CAA C CH3 0 49.433 -26.044 40.630 -2RT CAK C CR16 0 51.703 -26.127 39.519 -2RT CBC C CR6 0 52.729 -25.589 38.739 -2RT CAC C CH3 0 53.985 -26.383 38.484 -2RT H1 H H 0 52.634 -26.375 32.863 -2RT H2 H H 0 52.635 -28.864 33.981 -2RT H3 H H 0 51.158 -30.284 35.057 -2RT H4 H H 0 48.847 -27.117 36.069 -2RT H5 H H 0 50.324 -25.698 34.994 -2RT H6 H H 0 55.440 -23.104 33.574 -2RT H7 H H 0 54.117 -23.163 37.763 -2RT H8 H H 0 50.246 -21.912 38.017 -2RT H9 H H 0 51.354 -22.201 36.924 -2RT H10 H H 0 51.763 -21.568 38.317 -2RT H11 H H 0 49.587 -23.687 39.405 -2RT H12 H H 0 49.670 -26.956 40.866 -2RT H13 H H 0 48.599 -26.048 40.131 -2RT H14 H H 0 49.321 -25.521 41.439 -2RT H15 H H 0 51.814 -26.991 39.884 -2RT H16 H H 0 54.014 -27.153 39.075 -2RT H17 H H 0 54.763 -25.825 38.649 -2RT H18 H H 0 53.997 -26.686 37.562 +2RT NAV NAV N NH1 0 2.080 -1.204 -0.055 +2RT CBD CBD C CR6 0 3.111 -2.183 -0.080 +2RT CAH CAH C CR16 0 3.097 -3.127 -1.110 +2RT CAF CAF C CR16 0 4.058 -4.111 -1.178 +2RT CBA CBA C CR6 0 5.035 -4.205 -0.194 +2RT CAE CAE C CSP 0 6.034 -5.240 -0.259 +2RT NAD NAD N NSP 0 6.826 -6.063 -0.311 +2RT CAG CAG C CR16 0 5.039 -3.292 0.854 +2RT CAI CAI C CR16 0 4.081 -2.304 0.919 +2RT NAS NAS N N20 0 0.625 0.471 0.537 +2RT CBF CBF C CR6 0 0.444 1.667 1.113 +2RT CBG CBG C CR16 0 2.609 1.781 1.745 +2RT NAU NAU N N20 0 1.409 2.340 1.771 +2RT NAT NAT N N20 0 2.904 0.624 1.175 +2RT CBE CBE C CR6 0 1.879 -0.001 0.562 +2RT NAW NAW N NH1 0 -0.816 2.194 1.148 +2RT CBH CBH C CR6 0 -2.059 1.944 0.486 +2RT CBB CBB C CR6 0 -3.216 1.881 1.282 +2RT CAB CAB C CH3 0 -3.149 1.889 2.790 +2RT CAJ CAJ C CR16 0 -4.440 1.664 0.650 +2RT CAZ CAZ C CR6 0 -4.570 1.618 -0.725 +2RT CAA CAA C CH3 0 -5.920 1.412 -1.376 +2RT CAK CAK C CR16 0 -3.421 1.758 -1.484 +2RT CBC CBC C CR6 0 -2.160 1.947 -0.919 +2RT CAC CAC C CH3 0 -0.967 2.106 -1.829 +2RT H1 H1 H H 0 1.388 -1.418 -0.553 +2RT H2 H2 H H 0 2.446 -3.066 -1.788 +2RT H3 H3 H H 0 4.045 -4.725 -1.895 +2RT H4 H4 H H 0 5.697 -3.346 1.529 +2RT H5 H5 H H 0 4.096 -1.691 1.632 +2RT H6 H6 H H 0 3.319 2.249 2.181 +2RT H7 H7 H H 0 -0.834 2.915 1.648 +2RT H8 H8 H H 0 -4.046 1.900 3.166 +2RT H9 H9 H H 0 -2.674 2.681 3.092 +2RT H10 H10 H H 0 -2.680 1.096 3.099 +2RT H11 H11 H H 0 -5.217 1.568 1.183 +2RT H12 H12 H H 0 -5.931 1.832 -2.253 +2RT H13 H13 H H 0 -6.615 1.810 -0.824 +2RT H14 H14 H H 0 -6.092 0.461 -1.473 +2RT H15 H15 H H 0 -3.496 1.727 -2.427 +2RT H16 H16 H H 0 -1.259 2.307 -2.735 +2RT H17 H17 H H 0 -0.449 1.284 -1.836 +2RT H18 H18 H H 0 -0.409 2.835 -1.510 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2RT NAV N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +2RT CBD C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,2|H<1>} +2RT CAH C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +2RT CAF C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +2RT CBA C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +2RT CAE C(C[6a]C[6a]2)(N) +2RT NAD N(CC[6a]) +2RT CAG C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +2RT CAI C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +2RT NAS N[6a](C[6a]N[6a]N)2{1|C<3>} +2RT CBF C[6a](N[6a]C[6a])2(NC[6a]H){1|H<1>,1|N<2>,1|N<3>} +2RT CBG C[6a](N[6a]C[6a])2(H){1|N<2>,2|N<3>} +2RT NAU N[6a](C[6a]N[6a]H)(C[6a]N[6a]N){1|C<3>} +2RT NAT N[6a](C[6a]N[6a]H)(C[6a]N[6a]N){1|C<3>} +2RT CBE C[6a](N[6a]C[6a])2(NC[6a]H){1|H<1>,1|N<2>,1|N<3>} +2RT NAW N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +2RT CBH C[6a](C[6a]C[6a]C)2(NC[6a]H){1|C<3>,2|H<1>} +2RT CBB C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CH3){1|C<3>,2|C<4>} +2RT CAB C(C[6a]C[6a]2)(H)3 +2RT CAJ C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|N<3>} +2RT CAZ C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,2|C<4>} +2RT CAA C(C[6a]C[6a]2)(H)3 +2RT CAK C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|N<3>} +2RT CBC C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CH3){1|C<3>,2|C<4>} +2RT CAC C(C[6a]C[6a]2)(H)3 +2RT H1 H(NC[6a]2) +2RT H2 H(C[6a]C[6a]2) +2RT H3 H(C[6a]C[6a]2) +2RT H4 H(C[6a]C[6a]2) +2RT H5 H(C[6a]C[6a]2) +2RT H6 H(C[6a]N[6a]2) +2RT H7 H(NC[6a]2) +2RT H8 H(CC[6a]HH) +2RT H9 H(CC[6a]HH) +2RT H10 H(CC[6a]HH) +2RT H11 H(C[6a]C[6a]2) +2RT H12 H(CC[6a]HH) +2RT H13 H(CC[6a]HH) +2RT H14 H(CC[6a]HH) +2RT H15 H(C[6a]C[6a]2) +2RT H16 H(CC[6a]HH) +2RT H17 H(CC[6a]HH) +2RT H18 H(CC[6a]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2RT CBG NAT DOUBLE y 1.321 0.0100 1.321 0.0100 -2RT NAT CBE SINGLE y 1.343 0.0119 1.343 0.0119 -2RT CBD CAH DOUBLE y 1.398 0.0100 1.398 0.0100 -2RT CAH CAF SINGLE y 1.377 0.0100 1.377 0.0100 -2RT NAV CBE SINGLE n 1.352 0.0129 1.352 0.0129 -2RT NAV CBD SINGLE n 1.413 0.0102 1.413 0.0102 -2RT CBG NAU SINGLE y 1.321 0.0100 1.321 0.0100 -2RT NAS CBE DOUBLE y 1.337 0.0108 1.337 0.0108 -2RT CBD CAI SINGLE y 1.398 0.0100 1.398 0.0100 -2RT CAF CBA DOUBLE y 1.392 0.0100 1.392 0.0100 -2RT CBF NAU DOUBLE y 1.343 0.0119 1.343 0.0119 -2RT NAS CBF SINGLE y 1.337 0.0108 1.337 0.0108 -2RT CAG CAI DOUBLE y 1.377 0.0100 1.377 0.0100 -2RT CBA CAG SINGLE y 1.392 0.0100 1.392 0.0100 -2RT CBA CAE SINGLE n 1.441 0.0112 1.441 0.0112 -2RT CBF NAW SINGLE n 1.352 0.0129 1.352 0.0129 -2RT CAE NAD TRIPLE n 1.149 0.0200 1.149 0.0200 -2RT NAW CBH SINGLE n 1.423 0.0118 1.423 0.0118 -2RT CBB CAB SINGLE n 1.506 0.0100 1.506 0.0100 -2RT CBH CBB DOUBLE y 1.399 0.0100 1.399 0.0100 -2RT CBH CBC SINGLE y 1.399 0.0100 1.399 0.0100 -2RT CBB CAJ SINGLE y 1.393 0.0100 1.393 0.0100 -2RT CBC CAC SINGLE n 1.506 0.0100 1.506 0.0100 -2RT CAK CBC DOUBLE y 1.393 0.0100 1.393 0.0100 -2RT CAJ CAZ DOUBLE y 1.386 0.0100 1.386 0.0100 -2RT CAZ CAK SINGLE y 1.386 0.0100 1.386 0.0100 -2RT CAZ CAA SINGLE n 1.511 0.0100 1.511 0.0100 -2RT NAV H1 SINGLE n 1.016 0.0100 0.874 0.0200 -2RT CAH H2 SINGLE n 1.082 0.0130 0.941 0.0138 -2RT CAF H3 SINGLE n 1.082 0.0130 0.941 0.0168 -2RT CAG H4 SINGLE n 1.082 0.0130 0.941 0.0168 -2RT CAI H5 SINGLE n 1.082 0.0130 0.941 0.0138 -2RT CBG H6 SINGLE n 1.082 0.0130 0.946 0.0165 -2RT NAW H7 SINGLE n 1.016 0.0100 0.874 0.0200 -2RT CAB H8 SINGLE n 1.089 0.0100 0.971 0.0135 -2RT CAB H9 SINGLE n 1.089 0.0100 0.971 0.0135 -2RT CAB H10 SINGLE n 1.089 0.0100 0.971 0.0135 -2RT CAJ H11 SINGLE n 1.082 0.0130 0.944 0.0143 -2RT CAA H12 SINGLE n 1.089 0.0100 0.971 0.0135 -2RT CAA H13 SINGLE n 1.089 0.0100 0.971 0.0135 -2RT CAA H14 SINGLE n 1.089 0.0100 0.971 0.0135 -2RT CAK H15 SINGLE n 1.082 0.0130 0.944 0.0143 -2RT CAC H16 SINGLE n 1.089 0.0100 0.971 0.0135 -2RT CAC H17 SINGLE n 1.089 0.0100 0.971 0.0135 -2RT CAC H18 SINGLE n 1.089 0.0100 0.971 0.0135 +2RT CBG NAT DOUBLE y 1.325 0.0100 1.325 0.0100 +2RT NAT CBE SINGLE y 1.347 0.0117 1.347 0.0117 +2RT CBD CAH DOUBLE y 1.394 0.0100 1.394 0.0100 +2RT CAH CAF SINGLE y 1.377 0.0100 1.377 0.0100 +2RT NAV CBE SINGLE n 1.356 0.0124 1.356 0.0124 +2RT NAV CBD SINGLE n 1.414 0.0100 1.414 0.0100 +2RT CBG NAU SINGLE y 1.325 0.0100 1.325 0.0100 +2RT NAS CBE DOUBLE y 1.337 0.0100 1.337 0.0100 +2RT CBD CAI SINGLE y 1.394 0.0100 1.394 0.0100 +2RT CAF CBA DOUBLE y 1.392 0.0100 1.392 0.0100 +2RT CBF NAU DOUBLE y 1.347 0.0117 1.347 0.0117 +2RT NAS CBF SINGLE y 1.337 0.0100 1.337 0.0100 +2RT CAG CAI DOUBLE y 1.377 0.0100 1.377 0.0100 +2RT CBA CAG SINGLE y 1.392 0.0100 1.392 0.0100 +2RT CBA CAE SINGLE n 1.440 0.0107 1.440 0.0107 +2RT CBF NAW SINGLE n 1.356 0.0124 1.356 0.0124 +2RT CAE NAD TRIPLE n 1.143 0.0104 1.143 0.0104 +2RT NAW CBH SINGLE n 1.422 0.0100 1.422 0.0100 +2RT CBB CAB SINGLE n 1.505 0.0100 1.505 0.0100 +2RT CBH CBB DOUBLE y 1.399 0.0100 1.399 0.0100 +2RT CBH CBC SINGLE y 1.399 0.0100 1.399 0.0100 +2RT CBB CAJ SINGLE y 1.393 0.0100 1.393 0.0100 +2RT CBC CAC SINGLE n 1.505 0.0100 1.505 0.0100 +2RT CAK CBC DOUBLE y 1.393 0.0100 1.393 0.0100 +2RT CAJ CAZ DOUBLE y 1.386 0.0119 1.386 0.0119 +2RT CAZ CAK SINGLE y 1.386 0.0119 1.386 0.0119 +2RT CAZ CAA SINGLE n 1.511 0.0100 1.511 0.0100 +2RT NAV H1 SINGLE n 1.013 0.0120 0.876 0.0200 +2RT CAH H2 SINGLE n 1.085 0.0150 0.942 0.0140 +2RT CAF H3 SINGLE n 1.085 0.0150 0.944 0.0152 +2RT CAG H4 SINGLE n 1.085 0.0150 0.944 0.0152 +2RT CAI H5 SINGLE n 1.085 0.0150 0.942 0.0140 +2RT CBG H6 SINGLE n 1.085 0.0150 0.956 0.0108 +2RT NAW H7 SINGLE n 1.013 0.0120 0.876 0.0200 +2RT CAB H8 SINGLE n 1.092 0.0100 0.972 0.0144 +2RT CAB H9 SINGLE n 1.092 0.0100 0.972 0.0144 +2RT CAB H10 SINGLE n 1.092 0.0100 0.972 0.0144 +2RT CAJ H11 SINGLE n 1.085 0.0150 0.947 0.0147 +2RT CAA H12 SINGLE n 1.092 0.0100 0.972 0.0144 +2RT CAA H13 SINGLE n 1.092 0.0100 0.972 0.0144 +2RT CAA H14 SINGLE n 1.092 0.0100 0.972 0.0144 +2RT CAK H15 SINGLE n 1.085 0.0150 0.947 0.0147 +2RT CAC H16 SINGLE n 1.092 0.0100 0.972 0.0144 +2RT CAC H17 SINGLE n 1.092 0.0100 0.972 0.0144 +2RT CAC H18 SINGLE n 1.092 0.0100 0.972 0.0144 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -126,79 +175,80 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2RT CBE NAV CBD 129.384 1.99 -2RT CBE NAV H1 114.882 1.54 -2RT CBD NAV H1 115.734 1.50 -2RT CAH CBD NAV 120.554 3.00 -2RT CAH CBD CAI 118.893 1.50 -2RT NAV CBD CAI 120.554 3.00 -2RT CBD CAH CAF 120.239 1.50 -2RT CBD CAH H2 119.721 1.50 -2RT CAF CAH H2 120.040 1.50 -2RT CAH CAF CBA 120.262 1.50 -2RT CAH CAF H3 119.488 1.50 -2RT CBA CAF H3 120.250 1.50 -2RT CAF CBA CAG 120.106 1.50 -2RT CAF CBA CAE 119.947 1.50 -2RT CAG CBA CAE 119.947 1.50 -2RT CBA CAE NAD 177.968 1.50 -2RT CAI CAG CBA 120.262 1.50 -2RT CAI CAG H4 119.488 1.50 -2RT CBA CAG H4 120.250 1.50 -2RT CBD CAI CAG 120.239 1.50 -2RT CBD CAI H5 119.721 1.50 -2RT CAG CAI H5 120.040 1.50 -2RT CBE NAS CBF 114.424 1.50 -2RT NAU CBF NAS 124.079 1.50 -2RT NAU CBF NAW 117.304 2.95 -2RT NAS CBF NAW 118.617 2.86 -2RT NAT CBG NAU 125.399 1.50 -2RT NAT CBG H6 117.301 1.50 -2RT NAU CBG H6 117.301 1.50 -2RT CBG NAU CBF 116.010 1.50 -2RT CBG NAT CBE 116.010 1.50 -2RT NAT CBE NAV 117.304 2.95 -2RT NAT CBE NAS 124.079 1.50 -2RT NAV CBE NAS 118.617 2.86 -2RT CBF NAW CBH 129.158 2.21 -2RT CBF NAW H7 114.680 1.54 -2RT CBH NAW H7 116.162 2.39 -2RT NAW CBH CBB 119.278 1.50 -2RT NAW CBH CBC 119.280 1.50 -2RT CBB CBH CBC 121.444 1.50 -2RT CAB CBB CBH 121.603 1.50 -2RT CAB CBB CAJ 120.433 1.50 -2RT CBH CBB CAJ 117.964 1.50 -2RT CBB CAB H8 109.584 1.50 -2RT CBB CAB H9 109.584 1.50 -2RT CBB CAB H10 109.584 1.50 -2RT H8 CAB H9 109.348 1.50 -2RT H8 CAB H10 109.348 1.50 -2RT H9 CAB H10 109.348 1.50 -2RT CBB CAJ CAZ 122.339 1.50 -2RT CBB CAJ H11 118.764 1.50 -2RT CAZ CAJ H11 118.897 1.50 -2RT CAJ CAZ CAK 117.954 1.50 -2RT CAJ CAZ CAA 121.020 1.50 -2RT CAK CAZ CAA 121.020 1.50 -2RT CAZ CAA H12 109.567 1.50 -2RT CAZ CAA H13 109.567 1.50 -2RT CAZ CAA H14 109.567 1.50 -2RT H12 CAA H13 109.348 1.50 -2RT H12 CAA H14 109.348 1.50 -2RT H13 CAA H14 109.348 1.50 -2RT CBC CAK CAZ 122.339 1.50 -2RT CBC CAK H15 118.764 1.50 -2RT CAZ CAK H15 118.897 1.50 -2RT CBH CBC CAC 121.603 1.50 -2RT CBH CBC CAK 117.964 1.50 -2RT CAC CBC CAK 120.433 1.50 -2RT CBC CAC H16 109.584 1.50 -2RT CBC CAC H17 109.584 1.50 -2RT CBC CAC H18 109.584 1.50 -2RT H16 CAC H17 109.348 1.50 -2RT H16 CAC H18 109.348 1.50 -2RT H17 CAC H18 109.348 1.50 +2RT CBE NAV CBD 129.169 3.00 +2RT CBE NAV H1 114.799 3.00 +2RT CBD NAV H1 116.032 3.00 +2RT CAH CBD NAV 120.613 3.00 +2RT CAH CBD CAI 118.774 1.50 +2RT NAV CBD CAI 120.613 3.00 +2RT CBD CAH CAF 120.239 1.50 +2RT CBD CAH H2 119.739 1.50 +2RT CAF CAH H2 120.023 1.50 +2RT CAH CAF CBA 120.397 1.50 +2RT CAH CAF H3 119.441 1.50 +2RT CBA CAF H3 120.162 1.50 +2RT CAF CBA CAG 119.954 1.50 +2RT CAF CBA CAE 120.023 1.50 +2RT CAG CBA CAE 120.023 1.50 +2RT CBA CAE NAD 180.000 3.00 +2RT CAI CAG CBA 120.397 1.50 +2RT CAI CAG H4 119.441 1.50 +2RT CBA CAG H4 120.162 1.50 +2RT CBD CAI CAG 120.239 1.50 +2RT CBD CAI H5 119.739 1.50 +2RT CAG CAI H5 120.023 1.50 +2RT CBE NAS CBF 114.133 1.50 +2RT NAU CBF NAS 124.460 2.05 +2RT NAU CBF NAW 117.366 3.00 +2RT NAS CBF NAW 118.174 3.00 +2RT NAT CBG NAU 125.806 1.50 +2RT NAT CBG H6 117.097 1.50 +2RT NAU CBG H6 117.097 1.50 +2RT CBG NAU CBF 115.570 1.50 +2RT CBG NAT CBE 115.570 1.50 +2RT NAT CBE NAV 117.366 3.00 +2RT NAT CBE NAS 124.460 2.05 +2RT NAV CBE NAS 118.174 3.00 +2RT CBF NAW CBH 128.993 3.00 +2RT CBF NAW H7 114.756 3.00 +2RT CBH NAW H7 116.251 3.00 +2RT NAW CBH CBB 119.322 1.76 +2RT NAW CBH CBC 119.322 1.76 +2RT CBB CBH CBC 121.356 1.50 +2RT CAB CBB CBH 121.488 1.50 +2RT CAB CBB CAJ 120.528 1.50 +2RT CBH CBB CAJ 117.985 1.96 +2RT CBB CAB H8 109.579 1.50 +2RT CBB CAB H9 109.579 1.50 +2RT CBB CAB H10 109.579 1.50 +2RT H8 CAB H9 109.334 1.91 +2RT H8 CAB H10 109.334 1.91 +2RT H9 CAB H10 109.334 1.91 +2RT CBB CAJ CAZ 122.312 1.50 +2RT CBB CAJ H11 118.781 1.50 +2RT CAZ CAJ H11 118.906 1.50 +2RT CAJ CAZ CAK 118.049 1.50 +2RT CAJ CAZ CAA 120.976 1.50 +2RT CAK CAZ CAA 120.976 1.50 +2RT CAZ CAA H12 109.565 1.50 +2RT CAZ CAA H13 109.565 1.50 +2RT CAZ CAA H14 109.565 1.50 +2RT H12 CAA H13 109.334 1.91 +2RT H12 CAA H14 109.334 1.91 +2RT H13 CAA H14 109.334 1.91 +2RT CBC CAK CAZ 122.312 1.50 +2RT CBC CAK H15 118.781 1.50 +2RT CAZ CAK H15 118.906 1.50 +2RT CBH CBC CAC 121.488 1.50 +2RT CBH CBC CAK 117.985 1.96 +2RT CAC CBC CAK 120.528 1.50 +2RT CBC CAC H16 109.579 1.50 +2RT CBC CAC H17 109.579 1.50 +2RT CBC CAC H18 109.579 1.50 +2RT H16 CAC H17 109.334 1.91 +2RT H16 CAC H18 109.334 1.91 +2RT H17 CAC H18 109.334 1.91 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -209,97 +259,123 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2RT sp2_sp2_5 CAH CBD NAV CBE 180.000 5.0 2 -2RT sp2_sp2_1 NAT CBE NAV CBD 180.000 5.0 2 -2RT const_50 NAW CBF NAU CBG 180.000 10.0 2 -2RT sp2_sp2_9 NAU CBF NAW CBH 180.000 5.0 2 -2RT const_47 NAT CBG NAU CBF 0.000 10.0 2 -2RT const_45 NAU CBG NAT CBE 0.000 10.0 2 -2RT const_44 NAV CBE NAT CBG 180.000 10.0 2 -2RT sp2_sp2_13 CBB CBH NAW CBF 180.000 5.0 2 -2RT const_24 CAB CBB CBH NAW 0.000 10.0 2 -2RT const_60 CAC CBC CBH NAW 0.000 10.0 2 -2RT sp2_sp3_1 CBH CBB CAB H8 150.000 10.0 6 -2RT const_26 CAZ CAJ CBB CAB 180.000 10.0 2 -2RT const_30 CBB CAJ CAZ CAA 180.000 10.0 2 -2RT const_sp2_sp2_2 CAF CAH CBD NAV 180.000 5.0 2 -2RT const_52 CAG CAI CBD NAV 180.000 10.0 2 -2RT sp2_sp3_13 CAJ CAZ CAA H12 150.000 10.0 6 -2RT const_34 CBC CAK CAZ CAA 180.000 10.0 2 -2RT const_38 CAZ CAK CBC CAC 180.000 10.0 2 -2RT sp2_sp3_7 CBH CBC CAC H16 150.000 10.0 6 -2RT const_sp2_sp2_5 CBA CAF CAH CBD 0.000 5.0 2 -2RT const_10 CAH CAF CBA CAE 180.000 10.0 2 -2RT other_tor_1 NAD CAE CBA CAF 90.000 10.0 1 -2RT const_14 CAI CAG CBA CAE 180.000 10.0 2 -2RT const_17 CBA CAG CAI CBD 0.000 10.0 2 -2RT const_56 NAW CBF NAS CBE 180.000 10.0 2 -2RT const_42 NAV CBE NAS CBF 180.000 10.0 2 +2RT sp2_sp2_1 CAH CBD NAV CBE 180.000 5.0 2 +2RT sp2_sp2_2 NAT CBE NAV CBD 180.000 5.0 2 +2RT const_0 NAW CBF NAU CBG 180.000 0.0 1 +2RT sp2_sp2_3 NAU CBF NAW CBH 180.000 5.0 2 +2RT const_1 NAT CBG NAU CBF 0.000 0.0 1 +2RT const_2 NAU CBG NAT CBE 0.000 0.0 1 +2RT const_3 NAV CBE NAT CBG 180.000 0.0 1 +2RT sp2_sp2_4 CBB CBH NAW CBF 180.000 5.0 2 +2RT const_4 CAB CBB CBH NAW 0.000 0.0 1 +2RT const_5 CAC CBC CBH NAW 0.000 0.0 1 +2RT sp2_sp3_1 CBH CBB CAB H8 150.000 20.0 6 +2RT const_6 CAZ CAJ CBB CAB 180.000 0.0 1 +2RT const_7 CBB CAJ CAZ CAA 180.000 0.0 1 +2RT const_8 CAF CAH CBD NAV 180.000 0.0 1 +2RT const_9 CAG CAI CBD NAV 180.000 0.0 1 +2RT sp2_sp3_2 CAJ CAZ CAA H12 150.000 20.0 6 +2RT const_10 CBC CAK CAZ CAA 180.000 0.0 1 +2RT const_11 CAZ CAK CBC CAC 180.000 0.0 1 +2RT sp2_sp3_3 CBH CBC CAC H16 150.000 20.0 6 +2RT const_12 CBA CAF CAH CBD 0.000 0.0 1 +2RT const_13 CAH CAF CBA CAE 180.000 0.0 1 +2RT const_14 CAI CAG CBA CAE 180.000 0.0 1 +2RT const_15 CBA CAG CAI CBD 0.000 0.0 1 +2RT const_16 NAW CBF NAS CBE 180.000 0.0 1 +2RT const_17 NAV CBE NAS CBF 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2RT plan-1 CBE 0.020 -2RT plan-1 CBF 0.020 -2RT plan-1 CBG 0.020 -2RT plan-1 H6 0.020 -2RT plan-1 NAS 0.020 -2RT plan-1 NAT 0.020 -2RT plan-1 NAU 0.020 -2RT plan-1 NAV 0.020 -2RT plan-1 NAW 0.020 -2RT plan-2 CAA 0.020 -2RT plan-2 CAB 0.020 -2RT plan-2 CAC 0.020 -2RT plan-2 CAJ 0.020 -2RT plan-2 CAK 0.020 -2RT plan-2 CAZ 0.020 -2RT plan-2 CBB 0.020 -2RT plan-2 CBC 0.020 -2RT plan-2 CBH 0.020 -2RT plan-2 H11 0.020 -2RT plan-2 H15 0.020 -2RT plan-2 NAW 0.020 -2RT plan-3 CAE 0.020 -2RT plan-3 CAF 0.020 -2RT plan-3 CAG 0.020 -2RT plan-3 CAH 0.020 -2RT plan-3 CAI 0.020 -2RT plan-3 CBA 0.020 -2RT plan-3 CBD 0.020 -2RT plan-3 H2 0.020 -2RT plan-3 H3 0.020 -2RT plan-3 H4 0.020 -2RT plan-3 H5 0.020 -2RT plan-3 NAV 0.020 -2RT plan-4 CBD 0.020 -2RT plan-4 CBE 0.020 -2RT plan-4 H1 0.020 -2RT plan-4 NAV 0.020 -2RT plan-5 CBF 0.020 -2RT plan-5 CBH 0.020 -2RT plan-5 H7 0.020 -2RT plan-5 NAW 0.020 +2RT plan-1 CBE 0.020 +2RT plan-1 CBF 0.020 +2RT plan-1 CBG 0.020 +2RT plan-1 H6 0.020 +2RT plan-1 NAS 0.020 +2RT plan-1 NAT 0.020 +2RT plan-1 NAU 0.020 +2RT plan-1 NAV 0.020 +2RT plan-1 NAW 0.020 +2RT plan-2 CAA 0.020 +2RT plan-2 CAB 0.020 +2RT plan-2 CAC 0.020 +2RT plan-2 CAJ 0.020 +2RT plan-2 CAK 0.020 +2RT plan-2 CAZ 0.020 +2RT plan-2 CBB 0.020 +2RT plan-2 CBC 0.020 +2RT plan-2 CBH 0.020 +2RT plan-2 H11 0.020 +2RT plan-2 H15 0.020 +2RT plan-2 NAW 0.020 +2RT plan-3 CAE 0.020 +2RT plan-3 CAF 0.020 +2RT plan-3 CAG 0.020 +2RT plan-3 CAH 0.020 +2RT plan-3 CAI 0.020 +2RT plan-3 CBA 0.020 +2RT plan-3 CBD 0.020 +2RT plan-3 H2 0.020 +2RT plan-3 H3 0.020 +2RT plan-3 H4 0.020 +2RT plan-3 H5 0.020 +2RT plan-3 NAV 0.020 +2RT plan-4 CBD 0.020 +2RT plan-4 CBE 0.020 +2RT plan-4 H1 0.020 +2RT plan-4 NAV 0.020 +2RT plan-5 CBF 0.020 +2RT plan-5 CBH 0.020 +2RT plan-5 H7 0.020 +2RT plan-5 NAW 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2RT ring-1 NAS YES +2RT ring-1 CBF YES +2RT ring-1 CBG YES +2RT ring-1 NAU YES +2RT ring-1 NAT YES +2RT ring-1 CBE YES +2RT ring-2 CBH YES +2RT ring-2 CBB YES +2RT ring-2 CAJ YES +2RT ring-2 CAZ YES +2RT ring-2 CAK YES +2RT ring-2 CBC YES +2RT ring-3 CBD YES +2RT ring-3 CAH YES +2RT ring-3 CAF YES +2RT ring-3 CBA YES +2RT ring-3 CAG YES +2RT ring-3 CAI YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2RT SMILES ACDLabs 12.01 N#Cc1ccc(cc1)Nc2ncnc(n2)Nc3c(cc(cc3C)C)C -2RT InChI InChI 1.03 InChI=1S/C19H18N6/c1-12-8-13(2)17(14(3)9-12)24-19-22-11-21-18(25-19)23-16-6-4-15(10-20)5-7-16/h4-9,11H,1-3H3,(H2,21,22,23,24,25) -2RT InChIKey InChI 1.03 SOPKWXMQSHLEKD-UHFFFAOYSA-N -2RT SMILES_CANONICAL CACTVS 3.385 Cc1cc(C)c(Nc2ncnc(Nc3ccc(cc3)C#N)n2)c(C)c1 -2RT SMILES CACTVS 3.385 Cc1cc(C)c(Nc2ncnc(Nc3ccc(cc3)C#N)n2)c(C)c1 -2RT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 Cc1cc(c(c(c1)C)Nc2ncnc(n2)Nc3ccc(cc3)C#N)C -2RT SMILES "OpenEye OEToolkits" 1.7.6 Cc1cc(c(c(c1)C)Nc2ncnc(n2)Nc3ccc(cc3)C#N)C +2RT SMILES ACDLabs 12.01 "N#Cc1ccc(cc1)Nc2ncnc(n2)Nc3c(cc(cc3C)C)C" +2RT InChI InChI 1.03 "InChI=1S/C19H18N6/c1-12-8-13(2)17(14(3)9-12)24-19-22-11-21-18(25-19)23-16-6-4-15(10-20)5-7-16/h4-9,11H,1-3H3,(H2,21,22,23,24,25)" +2RT InChIKey InChI 1.03 SOPKWXMQSHLEKD-UHFFFAOYSA-N +2RT SMILES_CANONICAL CACTVS 3.385 "Cc1cc(C)c(Nc2ncnc(Nc3ccc(cc3)C#N)n2)c(C)c1" +2RT SMILES CACTVS 3.385 "Cc1cc(C)c(Nc2ncnc(Nc3ccc(cc3)C#N)n2)c(C)c1" +2RT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(c(c(c1)C)Nc2ncnc(n2)Nc3ccc(cc3)C#N)C" +2RT SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(c(c(c1)C)Nc2ncnc(n2)Nc3ccc(cc3)C#N)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2RT acedrg 243 "dictionary generator" -2RT acedrg_database 11 "data source" -2RT rdkit 2017.03.2 "Chemoinformatics tool" -2RT refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2RT acedrg 326 "dictionary generator" +2RT acedrg_database 12 "data source" +2RT rdkit 2023.03.3 "Chemoinformatics tool" +2RT servalcat 0.4.120 'optimization tool' diff --git a/2/2S6.cif b/2/2S6.cif index 6f9630c2b..00e656b26 100644 --- a/2/2S6.cif +++ b/2/2S6.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,162 +7,234 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2S6 2S6 4-(3-{4-[(R)-cyclopentyl(hydroxy)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile NON-POLYMER 65 31 . -# +2S6 2S6 "4-(3-{4-[(R)-cyclopentyl(hydroxy)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile" NON-POLYMER 65 31 . + data_comp_2S6 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2S6 CAK C CR16 0 -10.689 18.569 -14.006 -2S6 CAI C CR16 0 -10.135 19.418 -14.945 -2S6 CAY C CR6 0 -8.915 20.039 -14.693 -2S6 CAC C CSP 0 -8.338 20.924 -15.673 -2S6 NAA N NSP 0 -7.848 21.660 -16.408 -2S6 CAJ C CR16 0 -8.254 19.802 -13.491 -2S6 CAL C CR16 0 -8.808 18.954 -12.550 -2S6 CAZ C CR6 0 -10.027 18.333 -12.806 -2S6 OAX O O2 0 -10.590 17.489 -11.884 -2S6 CAP C CH2 0 -9.853 16.330 -11.472 -2S6 CAO C CH2 0 -10.837 15.361 -10.852 -2S6 CAU C CH2 0 -11.394 14.365 -11.858 -2S6 NBD N NT 0 -12.433 13.464 -11.324 -2S6 CAW C CH2 0 -13.258 12.900 -12.402 -2S6 CAT C CH2 0 -14.387 12.050 -11.848 -2S6 CAV C CH2 0 -11.842 12.377 -10.532 -2S6 CAS C CH2 0 -12.915 11.512 -9.894 -2S6 CBC C CH1 0 -13.873 10.914 -10.942 -2S6 CBE C CT 0 -15.012 10.038 -10.329 -2S6 CBB C CH1 0 -14.478 8.892 -9.438 -2S6 CAQ C CH2 0 -13.491 7.882 -10.090 -2S6 CAM C CH2 0 -13.429 6.702 -9.122 -2S6 CAN C CH2 0 -14.683 6.756 -8.281 -2S6 CAR C CH2 0 -15.519 7.906 -8.829 -2S6 OAB O OH1 0 -15.696 10.832 -9.351 -2S6 CBA C CR6 0 -16.012 9.510 -11.378 -2S6 CAG C CR16 0 -17.390 9.542 -11.158 -2S6 CAE C CR16 0 -18.282 9.059 -12.107 -2S6 CAD C CR16 0 -17.817 8.527 -13.289 -2S6 CAF C CR16 0 -16.462 8.477 -13.527 -2S6 CAH C CR16 0 -15.568 8.961 -12.579 -2S6 H1 H H 0 -11.515 18.149 -14.178 -2S6 H2 H H 0 -10.589 19.573 -15.756 -2S6 H3 H H 0 -7.428 20.218 -13.312 -2S6 H4 H H 0 -8.359 18.794 -11.737 -2S6 H5 H H 0 -9.169 16.582 -10.819 -2S6 H6 H H 0 -9.411 15.917 -12.243 -2S6 H7 H H 0 -11.579 15.863 -10.450 -2S6 H8 H H 0 -10.387 14.873 -10.129 -2S6 H9 H H 0 -10.658 13.824 -12.206 -2S6 H10 H H 0 -11.766 14.867 -12.610 -2S6 H12 H H 0 -13.633 13.622 -12.935 -2S6 H13 H H 0 -12.697 12.357 -12.983 -2S6 H14 H H 0 -14.889 11.676 -12.599 -2S6 H15 H H 0 -14.993 12.624 -11.339 -2S6 H16 H H 0 -11.278 12.753 -9.835 -2S6 H17 H H 0 -11.283 11.827 -11.108 -2S6 H18 H H 0 -13.421 12.054 -9.257 -2S6 H19 H H 0 -12.477 10.794 -9.398 -2S6 H20 H H 0 -13.324 10.319 -11.515 -2S6 H21 H H 0 -14.004 9.299 -8.667 -2S6 H22 H H 0 -13.819 7.589 -10.970 -2S6 H23 H H 0 -12.602 8.290 -10.201 -2S6 H24 H H 0 -12.632 6.768 -8.553 -2S6 H25 H H 0 -13.386 5.855 -9.617 -2S6 H26 H H 0 -14.458 6.912 -7.338 -2S6 H27 H H 0 -15.177 5.910 -8.345 -2S6 H28 H H 0 -16.145 7.578 -9.513 -2S6 H29 H H 0 -16.031 8.342 -8.109 -2S6 H30 H H 0 -16.083 11.505 -9.687 -2S6 H31 H H 0 -17.727 9.902 -10.355 -2S6 H32 H H 0 -19.211 9.095 -11.939 -2S6 H33 H H 0 -18.424 8.198 -13.932 -2S6 H34 H H 0 -16.138 8.114 -14.335 -2S6 H35 H H 0 -14.643 8.918 -12.758 +2S6 CAK CAK C CR16 0 -10.661 18.934 -14.104 +2S6 CAI CAI C CR16 0 -10.101 19.925 -14.885 +2S6 CAY CAY C CR6 0 -8.774 20.290 -14.704 +2S6 CAC CAC C CSP 0 -8.190 21.323 -15.520 +2S6 NAA NAA N NSP 0 -7.726 22.143 -16.167 +2S6 CAJ CAJ C CR16 0 -8.013 19.655 -13.732 +2S6 CAL CAL C CR16 0 -8.572 18.665 -12.948 +2S6 CAZ CAZ C CR6 0 -9.906 18.298 -13.129 +2S6 OAX OAX O O 0 -10.640 17.340 -12.456 +2S6 CAP CAP C CH2 0 -10.078 16.567 -11.371 +2S6 CAO CAO C CH2 0 -11.157 15.623 -10.885 +2S6 CAU CAU C CH2 0 -11.353 14.388 -11.760 +2S6 NBD NBD N N30 0 -12.389 13.437 -11.206 +2S6 CAW CAW C CH2 0 -13.352 12.967 -12.248 +2S6 CAT CAT C CH2 0 -14.434 12.069 -11.660 +2S6 CAV CAV C CH2 0 -11.777 12.297 -10.454 +2S6 CAS CAS C CH2 0 -12.831 11.383 -9.842 +2S6 CBC CBC C CH1 0 -13.872 10.861 -10.869 +2S6 CBE CBE C CT 0 -14.997 9.914 -10.283 +2S6 CBB CBB C CH1 0 -14.539 8.698 -9.362 +2S6 CAQ CAQ C CH2 0 -13.513 7.685 -9.951 +2S6 CAM CAM C CH2 0 -13.590 6.446 -9.059 +2S6 CAN CAN C CH2 0 -14.896 6.520 -8.292 +2S6 CAR CAR C CH2 0 -15.644 7.750 -8.803 +2S6 OAB OAB O OH1 0 -15.778 10.716 -9.365 +2S6 CBA CBA C CR6 0 -15.989 9.425 -11.388 +2S6 CAG CAG C CR16 0 -17.371 9.644 -11.267 +2S6 CAE CAE C CR16 0 -18.262 9.219 -12.241 +2S6 CAD CAD C CR16 0 -17.809 8.582 -13.366 +2S6 CAF CAF C CR16 0 -16.468 8.360 -13.527 +2S6 CAH CAH C CR16 0 -15.567 8.777 -12.560 +2S6 H1 H1 H H 0 -11.563 18.691 -14.231 +2S6 H2 H2 H H 0 -10.625 20.350 -15.542 +2S6 H3 H3 H H 0 -7.112 19.897 -13.601 +2S6 H4 H4 H H 0 -8.044 18.243 -12.292 +2S6 H5 H5 H H 0 -9.796 17.166 -10.645 +2S6 H6 H6 H H 0 -9.289 16.067 -11.685 +2S6 H7 H7 H H 0 -10.933 15.333 -9.974 +2S6 H8 H8 H H 0 -12.006 16.114 -10.836 +2S6 H9 H9 H H 0 -11.623 14.680 -12.655 +2S6 H10 H10 H H 0 -10.498 13.921 -11.851 +2S6 H12 H12 H H 0 -13.776 13.739 -12.665 +2S6 H13 H13 H H 0 -12.868 12.480 -12.943 +2S6 H14 H14 H H 0 -14.996 11.742 -12.397 +2S6 H15 H15 H H 0 -15.004 12.608 -11.068 +2S6 H16 H16 H H 0 -11.213 12.651 -9.742 +2S6 H17 H17 H H 0 -11.209 11.779 -11.055 +2S6 H18 H18 H H 0 -12.371 10.620 -9.427 +2S6 H19 H19 H H 0 -13.298 11.872 -9.129 +2S6 H20 H20 H H 0 -13.360 10.318 -11.521 +2S6 H21 H21 H H 0 -14.107 9.109 -8.571 +2S6 H22 H22 H H 0 -12.610 8.066 -9.937 +2S6 H23 H23 H H 0 -13.739 7.454 -10.874 +2S6 H24 H24 H H 0 -12.831 6.425 -8.435 +2S6 H25 H25 H H 0 -13.562 5.628 -9.603 +2S6 H26 H26 H H 0 -15.427 5.707 -8.443 +2S6 H27 H27 H H 0 -14.722 6.599 -7.328 +2S6 H28 H28 H H 0 -16.281 7.495 -9.503 +2S6 H29 H29 H H 0 -16.135 8.186 -8.074 +2S6 H30 H30 H H 0 -15.410 10.987 -8.654 +2S6 H31 H31 H H 0 -17.711 10.074 -10.501 +2S6 H32 H32 H H 0 -19.186 9.373 -12.128 +2S6 H33 H33 H H 0 -18.420 8.298 -14.028 +2S6 H34 H34 H H 0 -16.153 7.922 -14.302 +2S6 H35 H35 H H 0 -14.648 8.612 -12.690 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2S6 CAK C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +2S6 CAI C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +2S6 CAY C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +2S6 CAC C(C[6a]C[6a]2)(N) +2S6 NAA N(CC[6a]) +2S6 CAJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +2S6 CAL C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +2S6 CAZ C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +2S6 OAX O(C[6a]C[6a]2)(CCHH) +2S6 CAP C(OC[6a])(CCHH)(H)2 +2S6 CAO C(CN[6]HH)(CHHO)(H)2 +2S6 CAU C(N[6]C[6]2)(CCHH)(H)2 +2S6 NBD N[6](C[6]C[6]HH)2(CCHH){1|C<4>,4|H<1>} +2S6 CAW C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{2|C<4>,3|H<1>} +2S6 CAT C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +2S6 CAV C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{2|C<4>,3|H<1>} +2S6 CAS C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +2S6 CBC C[6](CC[6a]C[5]O)(C[6]C[6]HH)2(H){1|N<3>,4|H<1>} +2S6 CBE C(C[6a]C[6a]2)(C[5]C[5]2H)(C[6]C[6]2H)(OH) +2S6 CBB C[5](CC[6a]C[6]O)(C[5]C[5]HH)2(H){4|H<1>} +2S6 CAQ C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>} +2S6 CAM C[5](C[5]C[5]HH)2(H)2{1|C<4>,3|H<1>} +2S6 CAN C[5](C[5]C[5]HH)2(H)2{1|C<4>,3|H<1>} +2S6 CAR C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>} +2S6 OAB O(CC[6a]C[5]C[6])(H) +2S6 CBA C[6a](C[6a]C[6a]H)2(CC[5]C[6]O){1|C<3>,2|H<1>} +2S6 CAG C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +2S6 CAE C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +2S6 CAD C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +2S6 CAF C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +2S6 CAH C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +2S6 H1 H(C[6a]C[6a]2) +2S6 H2 H(C[6a]C[6a]2) +2S6 H3 H(C[6a]C[6a]2) +2S6 H4 H(C[6a]C[6a]2) +2S6 H5 H(CCHO) +2S6 H6 H(CCHO) +2S6 H7 H(CCCH) +2S6 H8 H(CCCH) +2S6 H9 H(CN[6]CH) +2S6 H10 H(CN[6]CH) +2S6 H12 H(C[6]C[6]N[6]H) +2S6 H13 H(C[6]C[6]N[6]H) +2S6 H14 H(C[6]C[6]2H) +2S6 H15 H(C[6]C[6]2H) +2S6 H16 H(C[6]C[6]N[6]H) +2S6 H17 H(C[6]C[6]N[6]H) +2S6 H18 H(C[6]C[6]2H) +2S6 H19 H(C[6]C[6]2H) +2S6 H20 H(C[6]C[6]2C) +2S6 H21 H(C[5]C[5]2C) +2S6 H22 H(C[5]C[5]2H) +2S6 H23 H(C[5]C[5]2H) +2S6 H24 H(C[5]C[5]2H) +2S6 H25 H(C[5]C[5]2H) +2S6 H26 H(C[5]C[5]2H) +2S6 H27 H(C[5]C[5]2H) +2S6 H28 H(C[5]C[5]2H) +2S6 H29 H(C[5]C[5]2H) +2S6 H30 H(OC) +2S6 H31 H(C[6a]C[6a]2) +2S6 H32 H(C[6a]C[6a]2) +2S6 H33 H(C[6a]C[6a]2) +2S6 H34 H(C[6a]C[6a]2) +2S6 H35 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2S6 CAC NAA TRIPLE n 1.149 0.0200 1.149 0.0200 -2S6 CAY CAC SINGLE n 1.441 0.0112 1.441 0.0112 -2S6 CAI CAY SINGLE y 1.389 0.0100 1.389 0.0100 -2S6 CAY CAJ DOUBLE y 1.389 0.0100 1.389 0.0100 -2S6 CAK CAI DOUBLE y 1.379 0.0100 1.379 0.0100 -2S6 CAJ CAL SINGLE y 1.379 0.0100 1.379 0.0100 -2S6 CAD CAF DOUBLE y 1.374 0.0127 1.374 0.0127 -2S6 CAF CAH SINGLE y 1.386 0.0100 1.386 0.0100 -2S6 CAE CAD SINGLE y 1.374 0.0127 1.374 0.0127 -2S6 CAK CAZ SINGLE y 1.386 0.0109 1.386 0.0109 -2S6 CAL CAZ DOUBLE y 1.386 0.0109 1.386 0.0109 -2S6 CAZ OAX SINGLE n 1.369 0.0106 1.369 0.0106 -2S6 CAW CAT SINGLE n 1.517 0.0100 1.517 0.0100 -2S6 NBD CAW SINGLE n 1.462 0.0143 1.462 0.0143 -2S6 OAX CAP SINGLE n 1.432 0.0101 1.432 0.0101 -2S6 CBA CAH DOUBLE y 1.385 0.0108 1.385 0.0108 -2S6 CAG CAE DOUBLE y 1.386 0.0100 1.386 0.0100 -2S6 CAU NBD SINGLE n 1.470 0.0100 1.470 0.0100 -2S6 CAO CAU SINGLE n 1.519 0.0160 1.519 0.0160 -2S6 CAP CAO SINGLE n 1.512 0.0100 1.512 0.0100 -2S6 CAT CBC SINGLE n 1.535 0.0100 1.535 0.0100 -2S6 NBD CAV SINGLE n 1.462 0.0143 1.462 0.0143 -2S6 CBA CAG SINGLE y 1.385 0.0108 1.385 0.0108 -2S6 CBE CBA SINGLE n 1.530 0.0100 1.530 0.0100 -2S6 CBC CBE SINGLE n 1.532 0.0150 1.532 0.0150 -2S6 CAS CBC SINGLE n 1.535 0.0100 1.535 0.0100 -2S6 CAV CAS SINGLE n 1.517 0.0100 1.517 0.0100 -2S6 CBE OAB SINGLE n 1.427 0.0139 1.427 0.0139 -2S6 CBE CBB SINGLE n 1.528 0.0144 1.528 0.0144 -2S6 CBB CAQ SINGLE n 1.554 0.0200 1.554 0.0200 -2S6 CAQ CAM SINGLE n 1.523 0.0200 1.523 0.0200 -2S6 CBB CAR SINGLE n 1.554 0.0200 1.554 0.0200 -2S6 CAN CAR SINGLE n 1.523 0.0200 1.523 0.0200 -2S6 CAM CAN SINGLE n 1.503 0.0200 1.503 0.0200 -2S6 CAK H1 SINGLE n 1.082 0.0130 0.942 0.0129 -2S6 CAI H2 SINGLE n 1.082 0.0130 0.942 0.0184 -2S6 CAJ H3 SINGLE n 1.082 0.0130 0.942 0.0184 -2S6 CAL H4 SINGLE n 1.082 0.0130 0.942 0.0129 -2S6 CAP H5 SINGLE n 1.089 0.0100 0.979 0.0131 -2S6 CAP H6 SINGLE n 1.089 0.0100 0.979 0.0131 -2S6 CAO H7 SINGLE n 1.089 0.0100 0.982 0.0148 -2S6 CAO H8 SINGLE n 1.089 0.0100 0.982 0.0148 -2S6 CAU H9 SINGLE n 1.089 0.0100 0.977 0.0152 -2S6 CAU H10 SINGLE n 1.089 0.0100 0.977 0.0152 -2S6 CAW H12 SINGLE n 1.089 0.0100 0.973 0.0129 -2S6 CAW H13 SINGLE n 1.089 0.0100 0.973 0.0129 -2S6 CAT H14 SINGLE n 1.089 0.0100 0.978 0.0101 -2S6 CAT H15 SINGLE n 1.089 0.0100 0.978 0.0101 -2S6 CAV H16 SINGLE n 1.089 0.0100 0.973 0.0129 -2S6 CAV H17 SINGLE n 1.089 0.0100 0.973 0.0129 -2S6 CAS H18 SINGLE n 1.089 0.0100 0.978 0.0101 -2S6 CAS H19 SINGLE n 1.089 0.0100 0.978 0.0101 -2S6 CBC H20 SINGLE n 1.089 0.0100 0.992 0.0136 -2S6 CBB H21 SINGLE n 1.089 0.0100 0.994 0.0200 -2S6 CAQ H22 SINGLE n 1.089 0.0100 0.985 0.0118 -2S6 CAQ H23 SINGLE n 1.089 0.0100 0.985 0.0118 -2S6 CAM H24 SINGLE n 1.089 0.0100 0.982 0.0145 -2S6 CAM H25 SINGLE n 1.089 0.0100 0.982 0.0145 -2S6 CAN H26 SINGLE n 1.089 0.0100 0.982 0.0145 -2S6 CAN H27 SINGLE n 1.089 0.0100 0.982 0.0145 -2S6 CAR H28 SINGLE n 1.089 0.0100 0.985 0.0118 -2S6 CAR H29 SINGLE n 1.089 0.0100 0.985 0.0118 -2S6 OAB H30 SINGLE n 0.970 0.0120 0.848 0.0200 -2S6 CAG H31 SINGLE n 1.082 0.0130 0.944 0.0174 -2S6 CAE H32 SINGLE n 1.082 0.0130 0.944 0.0175 -2S6 CAD H33 SINGLE n 1.082 0.0130 0.944 0.0161 -2S6 CAF H34 SINGLE n 1.082 0.0130 0.944 0.0175 -2S6 CAH H35 SINGLE n 1.082 0.0130 0.944 0.0174 +2S6 CAC NAA TRIPLE n 1.143 0.0104 1.143 0.0104 +2S6 CAY CAC SINGLE n 1.440 0.0107 1.440 0.0107 +2S6 CAI CAY SINGLE y 1.390 0.0100 1.390 0.0100 +2S6 CAY CAJ DOUBLE y 1.390 0.0100 1.390 0.0100 +2S6 CAK CAI DOUBLE y 1.380 0.0100 1.380 0.0100 +2S6 CAJ CAL SINGLE y 1.380 0.0100 1.380 0.0100 +2S6 CAD CAF DOUBLE y 1.375 0.0155 1.375 0.0155 +2S6 CAF CAH SINGLE y 1.386 0.0131 1.386 0.0131 +2S6 CAE CAD SINGLE y 1.375 0.0155 1.375 0.0155 +2S6 CAK CAZ SINGLE y 1.385 0.0121 1.385 0.0121 +2S6 CAL CAZ DOUBLE y 1.385 0.0121 1.385 0.0121 +2S6 CAZ OAX SINGLE n 1.372 0.0112 1.372 0.0112 +2S6 CAW CAT SINGLE n 1.519 0.0100 1.519 0.0100 +2S6 NBD CAW SINGLE n 1.468 0.0148 1.468 0.0148 +2S6 OAX CAP SINGLE n 1.439 0.0123 1.439 0.0123 +2S6 CBA CAH DOUBLE y 1.392 0.0122 1.392 0.0122 +2S6 CAG CAE DOUBLE y 1.386 0.0131 1.386 0.0131 +2S6 CAU NBD SINGLE n 1.472 0.0176 1.472 0.0176 +2S6 CAO CAU SINGLE n 1.521 0.0110 1.521 0.0110 +2S6 CAP CAO SINGLE n 1.510 0.0108 1.510 0.0108 +2S6 CAT CBC SINGLE n 1.531 0.0122 1.531 0.0122 +2S6 NBD CAV SINGLE n 1.468 0.0148 1.468 0.0148 +2S6 CBA CAG SINGLE y 1.392 0.0122 1.392 0.0122 +2S6 CBE CBA SINGLE n 1.533 0.0118 1.533 0.0118 +2S6 CBC CBE SINGLE n 1.558 0.0100 1.558 0.0100 +2S6 CAS CBC SINGLE n 1.531 0.0122 1.531 0.0122 +2S6 CAV CAS SINGLE n 1.519 0.0100 1.519 0.0100 +2S6 CBE OAB SINGLE n 1.427 0.0152 1.427 0.0152 +2S6 CBE CBB SINGLE n 1.527 0.0161 1.527 0.0161 +2S6 CBB CAQ SINGLE n 1.543 0.0174 1.543 0.0174 +2S6 CAQ CAM SINGLE n 1.524 0.0200 1.524 0.0200 +2S6 CBB CAR SINGLE n 1.543 0.0174 1.543 0.0174 +2S6 CAN CAR SINGLE n 1.524 0.0200 1.524 0.0200 +2S6 CAM CAN SINGLE n 1.510 0.0200 1.510 0.0200 +2S6 CAK H1 SINGLE n 1.085 0.0150 0.943 0.0166 +2S6 CAI H2 SINGLE n 1.085 0.0150 0.942 0.0182 +2S6 CAJ H3 SINGLE n 1.085 0.0150 0.942 0.0182 +2S6 CAL H4 SINGLE n 1.085 0.0150 0.943 0.0166 +2S6 CAP H5 SINGLE n 1.092 0.0100 0.983 0.0200 +2S6 CAP H6 SINGLE n 1.092 0.0100 0.983 0.0200 +2S6 CAO H7 SINGLE n 1.092 0.0100 0.982 0.0161 +2S6 CAO H8 SINGLE n 1.092 0.0100 0.982 0.0161 +2S6 CAU H9 SINGLE n 1.092 0.0100 0.978 0.0107 +2S6 CAU H10 SINGLE n 1.092 0.0100 0.978 0.0107 +2S6 CAW H12 SINGLE n 1.092 0.0100 0.973 0.0187 +2S6 CAW H13 SINGLE n 1.092 0.0100 0.973 0.0187 +2S6 CAT H14 SINGLE n 1.092 0.0100 0.983 0.0100 +2S6 CAT H15 SINGLE n 1.092 0.0100 0.983 0.0100 +2S6 CAV H16 SINGLE n 1.092 0.0100 0.973 0.0187 +2S6 CAV H17 SINGLE n 1.092 0.0100 0.973 0.0187 +2S6 CAS H18 SINGLE n 1.092 0.0100 0.983 0.0100 +2S6 CAS H19 SINGLE n 1.092 0.0100 0.983 0.0100 +2S6 CBC H20 SINGLE n 1.092 0.0100 0.990 0.0110 +2S6 CBB H21 SINGLE n 1.092 0.0100 0.990 0.0164 +2S6 CAQ H22 SINGLE n 1.092 0.0100 0.981 0.0138 +2S6 CAQ H23 SINGLE n 1.092 0.0100 0.981 0.0138 +2S6 CAM H24 SINGLE n 1.092 0.0100 0.983 0.0123 +2S6 CAM H25 SINGLE n 1.092 0.0100 0.983 0.0123 +2S6 CAN H26 SINGLE n 1.092 0.0100 0.983 0.0123 +2S6 CAN H27 SINGLE n 1.092 0.0100 0.983 0.0123 +2S6 CAR H28 SINGLE n 1.092 0.0100 0.981 0.0138 +2S6 CAR H29 SINGLE n 1.092 0.0100 0.981 0.0138 +2S6 OAB H30 SINGLE n 0.972 0.0180 0.840 0.0200 +2S6 CAG H31 SINGLE n 1.085 0.0150 0.944 0.0143 +2S6 CAE H32 SINGLE n 1.085 0.0150 0.944 0.0180 +2S6 CAD H33 SINGLE n 1.085 0.0150 0.944 0.0170 +2S6 CAF H34 SINGLE n 1.085 0.0150 0.944 0.0180 +2S6 CAH H35 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -171,132 +242,133 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2S6 CAI CAK CAZ 119.776 1.50 -2S6 CAI CAK H1 120.135 1.50 -2S6 CAZ CAK H1 120.098 1.50 -2S6 CAY CAI CAK 120.226 1.50 -2S6 CAY CAI H2 120.278 1.50 -2S6 CAK CAI H2 119.496 1.50 -2S6 CAC CAY CAI 119.972 1.50 -2S6 CAC CAY CAJ 119.981 1.50 -2S6 CAI CAY CAJ 120.056 1.50 -2S6 NAA CAC CAY 177.968 1.50 -2S6 CAY CAJ CAL 120.226 1.50 -2S6 CAY CAJ H3 120.278 1.50 -2S6 CAL CAJ H3 119.496 1.50 -2S6 CAJ CAL CAZ 119.776 1.50 -2S6 CAJ CAL H4 120.135 1.50 -2S6 CAZ CAL H4 120.098 1.50 -2S6 CAK CAZ CAL 119.919 1.50 -2S6 CAK CAZ OAX 120.040 3.00 -2S6 CAL CAZ OAX 120.040 3.00 -2S6 CAZ OAX CAP 118.103 1.50 -2S6 OAX CAP CAO 106.976 1.50 -2S6 OAX CAP H5 109.943 1.50 -2S6 OAX CAP H6 109.943 1.50 -2S6 CAO CAP H5 110.133 1.50 -2S6 CAO CAP H6 110.133 1.50 -2S6 H5 CAP H6 108.474 1.50 -2S6 CAU CAO CAP 112.643 1.89 -2S6 CAU CAO H7 109.199 1.59 -2S6 CAU CAO H8 109.199 1.59 -2S6 CAP CAO H7 109.146 1.50 -2S6 CAP CAO H8 109.146 1.50 -2S6 H7 CAO H8 107.514 1.50 -2S6 NBD CAU CAO 114.142 2.66 -2S6 NBD CAU H9 108.728 1.50 -2S6 NBD CAU H10 108.728 1.50 -2S6 CAO CAU H9 109.033 1.50 -2S6 CAO CAU H10 109.033 1.50 -2S6 H9 CAU H10 107.831 1.50 -2S6 CAW NBD CAU 110.653 1.50 -2S6 CAW NBD CAV 109.788 1.50 -2S6 CAU NBD CAV 110.653 1.50 -2S6 CAT CAW NBD 111.082 1.50 -2S6 CAT CAW H12 109.668 1.50 -2S6 CAT CAW H13 109.668 1.50 -2S6 NBD CAW H12 109.353 1.50 -2S6 NBD CAW H13 109.353 1.50 -2S6 H12 CAW H13 108.159 1.50 -2S6 CAW CAT CBC 111.855 1.50 -2S6 CAW CAT H14 109.101 1.50 -2S6 CAW CAT H15 109.101 1.50 -2S6 CBC CAT H14 109.378 1.50 -2S6 CBC CAT H15 109.378 1.50 -2S6 H14 CAT H15 107.890 1.50 -2S6 NBD CAV CAS 111.082 1.50 -2S6 NBD CAV H16 109.353 1.50 -2S6 NBD CAV H17 109.353 1.50 -2S6 CAS CAV H16 109.668 1.50 -2S6 CAS CAV H17 109.668 1.50 -2S6 H16 CAV H17 108.159 1.50 -2S6 CBC CAS CAV 111.855 1.50 -2S6 CBC CAS H18 109.378 1.50 -2S6 CBC CAS H19 109.378 1.50 -2S6 CAV CAS H18 109.101 1.50 -2S6 CAV CAS H19 109.101 1.50 -2S6 H18 CAS H19 107.890 1.50 -2S6 CAT CBC CBE 111.163 2.25 -2S6 CAT CBC CAS 110.154 1.50 -2S6 CAT CBC H20 107.645 1.50 -2S6 CBE CBC CAS 111.163 2.25 -2S6 CBE CBC H20 107.642 1.65 -2S6 CAS CBC H20 107.645 1.50 -2S6 CBA CBE CBC 113.109 2.13 -2S6 CBA CBE OAB 109.491 2.06 -2S6 CBA CBE CBB 113.066 2.20 -2S6 CBC CBE OAB 110.483 2.43 -2S6 CBC CBE CBB 113.749 2.62 -2S6 OAB CBE CBB 109.648 2.81 -2S6 CBE CBB CAQ 113.745 2.48 -2S6 CBE CBB CAR 113.745 2.48 -2S6 CBE CBB H21 108.599 1.67 -2S6 CAQ CBB CAR 104.086 2.29 -2S6 CAQ CBB H21 107.926 1.65 -2S6 CAR CBB H21 107.926 1.65 -2S6 CBB CAQ CAM 106.124 1.74 -2S6 CBB CAQ H22 110.504 1.50 -2S6 CBB CAQ H23 110.504 1.50 -2S6 CAM CAQ H22 110.744 1.50 -2S6 CAM CAQ H23 110.744 1.50 -2S6 H22 CAQ H23 108.821 1.50 -2S6 CAQ CAM CAN 106.544 3.00 -2S6 CAQ CAM H24 110.704 1.50 -2S6 CAQ CAM H25 110.704 1.50 -2S6 CAN CAM H24 110.679 1.50 -2S6 CAN CAM H25 110.679 1.50 -2S6 H24 CAM H25 108.634 1.62 -2S6 CAR CAN CAM 106.544 3.00 -2S6 CAR CAN H26 110.704 1.50 -2S6 CAR CAN H27 110.704 1.50 -2S6 CAM CAN H26 110.679 1.50 -2S6 CAM CAN H27 110.679 1.50 -2S6 H26 CAN H27 108.634 1.62 -2S6 CBB CAR CAN 106.124 1.74 -2S6 CBB CAR H28 110.504 1.50 -2S6 CBB CAR H29 110.504 1.50 -2S6 CAN CAR H28 110.744 1.50 -2S6 CAN CAR H29 110.744 1.50 -2S6 H28 CAR H29 108.821 1.50 -2S6 CBE OAB H30 109.469 3.00 -2S6 CAH CBA CAG 118.526 1.50 -2S6 CAH CBA CBE 120.737 1.71 -2S6 CAG CBA CBE 120.737 1.71 -2S6 CAE CAG CBA 120.806 1.50 -2S6 CAE CAG H31 119.774 1.50 -2S6 CBA CAG H31 119.421 1.50 -2S6 CAD CAE CAG 120.048 1.50 -2S6 CAD CAE H32 120.021 1.50 -2S6 CAG CAE H32 119.930 1.50 -2S6 CAF CAD CAE 119.766 1.50 -2S6 CAF CAD H33 120.117 1.50 -2S6 CAE CAD H33 120.117 1.50 -2S6 CAD CAF CAH 120.048 1.50 -2S6 CAD CAF H34 120.021 1.50 -2S6 CAH CAF H34 119.930 1.50 -2S6 CAF CAH CBA 120.806 1.50 -2S6 CAF CAH H35 119.774 1.50 -2S6 CBA CAH H35 119.421 1.50 +2S6 CAI CAK CAZ 119.783 1.50 +2S6 CAI CAK H1 120.135 1.50 +2S6 CAZ CAK H1 120.087 1.50 +2S6 CAY CAI CAK 120.228 1.50 +2S6 CAY CAI H2 120.260 1.50 +2S6 CAK CAI H2 119.511 1.50 +2S6 CAC CAY CAI 119.979 1.50 +2S6 CAC CAY CAJ 119.979 1.50 +2S6 CAI CAY CAJ 120.042 1.50 +2S6 NAA CAC CAY 180.000 3.00 +2S6 CAY CAJ CAL 120.228 1.50 +2S6 CAY CAJ H3 120.260 1.50 +2S6 CAL CAJ H3 119.511 1.50 +2S6 CAJ CAL CAZ 119.783 1.50 +2S6 CAJ CAL H4 120.135 1.50 +2S6 CAZ CAL H4 120.087 1.50 +2S6 CAK CAZ CAL 119.928 1.50 +2S6 CAK CAZ OAX 120.036 3.00 +2S6 CAL CAZ OAX 120.036 3.00 +2S6 CAZ OAX CAP 118.039 1.50 +2S6 OAX CAP CAO 106.865 1.50 +2S6 OAX CAP H5 109.949 1.50 +2S6 OAX CAP H6 109.949 1.50 +2S6 CAO CAP H5 110.512 1.50 +2S6 CAO CAP H6 110.512 1.50 +2S6 H5 CAP H6 108.429 1.50 +2S6 CAU CAO CAP 112.150 2.10 +2S6 CAU CAO H7 109.251 1.50 +2S6 CAU CAO H8 109.251 1.50 +2S6 CAP CAO H7 109.014 1.50 +2S6 CAP CAO H8 109.014 1.50 +2S6 H7 CAO H8 107.727 1.50 +2S6 NBD CAU CAO 113.103 3.00 +2S6 NBD CAU H9 108.786 1.50 +2S6 NBD CAU H10 108.786 1.50 +2S6 CAO CAU H9 109.159 1.50 +2S6 CAO CAU H10 109.159 1.50 +2S6 H9 CAU H10 107.914 1.50 +2S6 CAW NBD CAU 110.659 1.50 +2S6 CAW NBD CAV 110.011 1.67 +2S6 CAU NBD CAV 110.659 1.50 +2S6 CAT CAW NBD 111.230 1.50 +2S6 CAT CAW H12 109.691 1.50 +2S6 CAT CAW H13 109.691 1.50 +2S6 NBD CAW H12 109.222 1.50 +2S6 NBD CAW H13 109.222 1.50 +2S6 H12 CAW H13 108.220 1.50 +2S6 CAW CAT CBC 111.692 2.09 +2S6 CAW CAT H14 109.170 1.50 +2S6 CAW CAT H15 109.170 1.50 +2S6 CBC CAT H14 109.363 1.50 +2S6 CBC CAT H15 109.363 1.50 +2S6 H14 CAT H15 107.941 1.50 +2S6 NBD CAV CAS 111.230 1.50 +2S6 NBD CAV H16 109.222 1.50 +2S6 NBD CAV H17 109.222 1.50 +2S6 CAS CAV H16 109.691 1.50 +2S6 CAS CAV H17 109.691 1.50 +2S6 H16 CAV H17 108.220 1.50 +2S6 CBC CAS CAV 111.692 2.09 +2S6 CBC CAS H18 109.363 1.50 +2S6 CBC CAS H19 109.363 1.50 +2S6 CAV CAS H18 109.170 1.50 +2S6 CAV CAS H19 109.170 1.50 +2S6 H18 CAS H19 107.941 1.50 +2S6 CAT CBC CBE 112.081 1.50 +2S6 CAT CBC CAS 110.144 1.87 +2S6 CAT CBC H20 106.996 1.50 +2S6 CBE CBC CAS 112.081 1.50 +2S6 CBE CBC H20 107.394 1.50 +2S6 CAS CBC H20 106.996 1.50 +2S6 CBA CBE CBC 112.131 3.00 +2S6 CBA CBE OAB 109.252 3.00 +2S6 CBA CBE CBB 109.752 1.75 +2S6 CBC CBE OAB 110.226 3.00 +2S6 CBC CBE CBB 114.214 3.00 +2S6 OAB CBE CBB 109.465 3.00 +2S6 CBE CBB CAQ 114.004 1.50 +2S6 CBE CBB CAR 114.004 1.50 +2S6 CBE CBB H21 106.398 3.00 +2S6 CAQ CBB CAR 103.955 2.23 +2S6 CAQ CBB H21 107.813 2.33 +2S6 CAR CBB H21 107.813 2.33 +2S6 CBB CAQ CAM 106.207 3.00 +2S6 CBB CAQ H22 110.492 1.50 +2S6 CBB CAQ H23 110.492 1.50 +2S6 CAM CAQ H22 110.743 1.50 +2S6 CAM CAQ H23 110.743 1.50 +2S6 H22 CAQ H23 108.721 1.84 +2S6 CAQ CAM CAN 106.202 3.00 +2S6 CAQ CAM H24 110.744 1.50 +2S6 CAQ CAM H25 110.744 1.50 +2S6 CAN CAM H24 110.565 1.50 +2S6 CAN CAM H25 110.565 1.50 +2S6 H24 CAM H25 108.604 1.88 +2S6 CAR CAN CAM 106.202 3.00 +2S6 CAR CAN H26 110.744 1.50 +2S6 CAR CAN H27 110.744 1.50 +2S6 CAM CAN H26 110.565 1.50 +2S6 CAM CAN H27 110.565 1.50 +2S6 H26 CAN H27 108.604 1.88 +2S6 CBB CAR CAN 106.207 3.00 +2S6 CBB CAR H28 110.492 1.50 +2S6 CBB CAR H29 110.492 1.50 +2S6 CAN CAR H28 110.743 1.50 +2S6 CAN CAR H29 110.743 1.50 +2S6 H28 CAR H29 108.721 1.84 +2S6 CBE OAB H30 109.372 3.00 +2S6 CAH CBA CAG 118.580 1.50 +2S6 CAH CBA CBE 120.710 2.98 +2S6 CAG CBA CBE 120.710 2.98 +2S6 CAE CAG CBA 120.767 1.50 +2S6 CAE CAG H31 119.789 1.50 +2S6 CBA CAG H31 119.444 1.50 +2S6 CAD CAE CAG 120.065 1.50 +2S6 CAD CAE H32 120.023 1.50 +2S6 CAG CAE H32 119.913 1.50 +2S6 CAF CAD CAE 119.757 1.50 +2S6 CAF CAD H33 120.122 1.50 +2S6 CAE CAD H33 120.122 1.50 +2S6 CAD CAF CAH 120.065 1.50 +2S6 CAD CAF H34 120.023 1.50 +2S6 CAH CAF H34 119.913 1.50 +2S6 CAF CAH CBA 120.767 1.50 +2S6 CAF CAH H35 119.789 1.50 +2S6 CBA CAH H35 119.444 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -307,39 +379,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2S6 const_21 CAY CAI CAK CAZ 0.000 10.0 2 -2S6 const_42 CAI CAK CAZ OAX 180.000 10.0 2 -2S6 sp3_sp3_88 CAP CAO CAU NBD 180.000 10.0 3 -2S6 sp3_sp3_83 CAO CAU NBD CAW -60.000 10.0 3 -2S6 sp3_sp3_38 CAT CAW NBD CAU 180.000 10.0 3 -2S6 sp3_sp3_107 CAS CAV NBD CAU -60.000 10.0 3 -2S6 sp3_sp3_43 CBC CAT CAW NBD -60.000 10.0 3 -2S6 sp3_sp3_54 CAW CAT CBC CBE -60.000 10.0 3 -2S6 sp3_sp3_70 CBC CAS CAV NBD 60.000 10.0 3 -2S6 sp3_sp3_62 CAV CAS CBC CBE 60.000 10.0 3 -2S6 sp3_sp3_116 CAT CBC CBE OAB 180.000 10.0 3 -2S6 sp3_sp3_129 CAQ CBB CBE OAB -60.000 10.0 3 -2S6 sp3_sp3_121 CBA CBE OAB H30 180.000 10.0 3 -2S6 sp2_sp3_2 CAH CBA CBE OAB -90.000 10.0 6 -2S6 sp3_sp3_3 CAM CAQ CBB CBE -60.000 10.0 3 -2S6 sp3_sp3_134 CAN CAR CBB CBE -60.000 10.0 3 -2S6 const_26 CAK CAI CAY CAC 180.000 10.0 2 -2S6 sp3_sp3_10 CAN CAM CAQ CBB -60.000 10.0 3 -2S6 sp3_sp3_19 CAQ CAM CAN CAR 60.000 10.0 3 -2S6 sp3_sp3_28 CAM CAN CAR CBB -60.000 10.0 3 -2S6 const_46 CAE CAG CBA CBE 180.000 10.0 2 -2S6 const_sp2_sp2_2 CAF CAH CBA CBE 180.000 5.0 2 -2S6 const_17 CAD CAE CAG CBA 0.000 10.0 2 -2S6 const_13 CAF CAD CAE CAG 0.000 10.0 2 -2S6 const_sp2_sp2_9 CAE CAD CAF CAH 0.000 5.0 2 -2S6 const_sp2_sp2_5 CAD CAF CAH CBA 0.000 5.0 2 -2S6 other_tor_1 NAA CAC CAY CAI 90.000 10.0 1 -2S6 const_30 CAL CAJ CAY CAC 180.000 10.0 2 -2S6 const_33 CAY CAJ CAL CAZ 0.000 10.0 2 -2S6 const_38 CAJ CAL CAZ OAX 180.000 10.0 2 -2S6 sp2_sp2_1 CAK CAZ OAX CAP 180.000 5.0 2 -2S6 sp3_sp3_79 CAO CAP OAX CAZ 180.000 10.0 3 -2S6 sp3_sp3_97 CAU CAO CAP OAX 180.000 10.0 3 +2S6 const_0 CAY CAI CAK CAZ 0.000 0.0 1 +2S6 const_1 CAI CAK CAZ OAX 180.000 0.0 1 +2S6 sp3_sp3_1 CAP CAO CAU NBD 180.000 10.0 3 +2S6 sp3_sp3_2 CAO CAU NBD CAW -60.000 10.0 3 +2S6 sp3_sp3_3 CAT CAW NBD CAU 180.000 10.0 3 +2S6 sp3_sp3_4 CAS CAV NBD CAU -60.000 10.0 3 +2S6 sp3_sp3_5 CBC CAT CAW NBD -60.000 10.0 3 +2S6 sp3_sp3_6 CAW CAT CBC CBE -60.000 10.0 3 +2S6 sp3_sp3_7 CBC CAS CAV NBD 60.000 10.0 3 +2S6 sp3_sp3_8 CAV CAS CBC CBE 60.000 10.0 3 +2S6 sp3_sp3_9 CAT CBC CBE OAB 180.000 10.0 3 +2S6 sp3_sp3_10 CAQ CBB CBE OAB -60.000 10.0 3 +2S6 sp3_sp3_11 CBA CBE OAB H30 180.000 10.0 3 +2S6 sp2_sp3_1 CAH CBA CBE OAB -90.000 20.0 6 +2S6 sp3_sp3_12 CAM CAQ CBB CBE -60.000 10.0 3 +2S6 sp3_sp3_13 CAN CAR CBB CBE -60.000 10.0 3 +2S6 const_2 CAK CAI CAY CAC 180.000 0.0 1 +2S6 sp3_sp3_14 CAN CAM CAQ CBB -60.000 10.0 3 +2S6 sp3_sp3_15 CAQ CAM CAN CAR 60.000 10.0 3 +2S6 sp3_sp3_16 CAM CAN CAR CBB -60.000 10.0 3 +2S6 const_3 CAE CAG CBA CBE 180.000 0.0 1 +2S6 const_4 CAF CAH CBA CBE 180.000 0.0 1 +2S6 const_5 CAD CAE CAG CBA 0.000 0.0 1 +2S6 const_6 CAF CAD CAE CAG 0.000 0.0 1 +2S6 const_7 CAE CAD CAF CAH 0.000 0.0 1 +2S6 const_8 CAD CAF CAH CBA 0.000 0.0 1 +2S6 const_9 CAL CAJ CAY CAC 180.000 0.0 1 +2S6 const_10 CAY CAJ CAL CAZ 0.000 0.0 1 +2S6 const_11 CAJ CAL CAZ OAX 180.000 0.0 1 +2S6 sp2_sp2_1 CAK CAZ OAX CAP 180.000 5.0 2 +2S6 sp2_sp3_2 CAO CAP OAX CAZ 180.000 20.0 3 +2S6 sp3_sp3_17 CAU CAO CAP OAX 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -348,58 +420,90 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -2S6 chir_1 NBD CAU CAW CAV both -2S6 chir_2 CBC CBE CAT CAS both -2S6 chir_3 CBE OAB CBA CBC negative -2S6 chir_4 CBB CBE CAQ CAR both +2S6 chir_1 CBE OAB CBA CBC negative +2S6 chir_2 NBD CAU CAW CAV both +2S6 chir_3 CBC CBE CAT CAS both +2S6 chir_4 CBB CBE CAQ CAR both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2S6 plan-1 CAC 0.020 -2S6 plan-1 CAI 0.020 -2S6 plan-1 CAJ 0.020 -2S6 plan-1 CAK 0.020 -2S6 plan-1 CAL 0.020 -2S6 plan-1 CAY 0.020 -2S6 plan-1 CAZ 0.020 -2S6 plan-1 H1 0.020 -2S6 plan-1 H2 0.020 -2S6 plan-1 H3 0.020 -2S6 plan-1 H4 0.020 -2S6 plan-1 OAX 0.020 -2S6 plan-2 CAD 0.020 -2S6 plan-2 CAE 0.020 -2S6 plan-2 CAF 0.020 -2S6 plan-2 CAG 0.020 -2S6 plan-2 CAH 0.020 -2S6 plan-2 CBA 0.020 -2S6 plan-2 CBE 0.020 -2S6 plan-2 H31 0.020 -2S6 plan-2 H32 0.020 -2S6 plan-2 H33 0.020 -2S6 plan-2 H34 0.020 -2S6 plan-2 H35 0.020 +2S6 plan-1 CAC 0.020 +2S6 plan-1 CAI 0.020 +2S6 plan-1 CAJ 0.020 +2S6 plan-1 CAK 0.020 +2S6 plan-1 CAL 0.020 +2S6 plan-1 CAY 0.020 +2S6 plan-1 CAZ 0.020 +2S6 plan-1 H1 0.020 +2S6 plan-1 H2 0.020 +2S6 plan-1 H3 0.020 +2S6 plan-1 H4 0.020 +2S6 plan-1 OAX 0.020 +2S6 plan-2 CAD 0.020 +2S6 plan-2 CAE 0.020 +2S6 plan-2 CAF 0.020 +2S6 plan-2 CAG 0.020 +2S6 plan-2 CAH 0.020 +2S6 plan-2 CBA 0.020 +2S6 plan-2 CBE 0.020 +2S6 plan-2 H31 0.020 +2S6 plan-2 H32 0.020 +2S6 plan-2 H33 0.020 +2S6 plan-2 H34 0.020 +2S6 plan-2 H35 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2S6 ring-1 CAK YES +2S6 ring-1 CAI YES +2S6 ring-1 CAY YES +2S6 ring-1 CAJ YES +2S6 ring-1 CAL YES +2S6 ring-1 CAZ YES +2S6 ring-2 NBD NO +2S6 ring-2 CAW NO +2S6 ring-2 CAT NO +2S6 ring-2 CAV NO +2S6 ring-2 CAS NO +2S6 ring-2 CBC NO +2S6 ring-3 CBB NO +2S6 ring-3 CAQ NO +2S6 ring-3 CAM NO +2S6 ring-3 CAN NO +2S6 ring-3 CAR NO +2S6 ring-4 CBA YES +2S6 ring-4 CAG YES +2S6 ring-4 CAE YES +2S6 ring-4 CAD YES +2S6 ring-4 CAF YES +2S6 ring-4 CAH YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2S6 SMILES ACDLabs 12.01 N#Cc4ccc(OCCCN1CCC(CC1)C(O)(c2ccccc2)C3CCCC3)cc4 -2S6 InChI InChI 1.03 InChI=1S/C27H34N2O2/c28-21-22-11-13-26(14-12-22)31-20-6-17-29-18-15-25(16-19-29)27(30,24-9-4-5-10-24)23-7-2-1-3-8-23/h1-3,7-8,11-14,24-25,30H,4-6,9-10,15-20H2/t27-/m1/s1 -2S6 InChIKey InChI 1.03 QBITUTDDFZQXDO-HHHXNRCGSA-N -2S6 SMILES_CANONICAL CACTVS 3.385 O[C@](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccc4 -2S6 SMILES CACTVS 3.385 O[C](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccc4 -2S6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1ccc(cc1)[C@@](C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O -2S6 SMILES "OpenEye OEToolkits" 1.7.6 c1ccc(cc1)C(C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O +2S6 SMILES ACDLabs 12.01 "N#Cc4ccc(OCCCN1CCC(CC1)C(O)(c2ccccc2)C3CCCC3)cc4" +2S6 InChI InChI 1.03 "InChI=1S/C27H34N2O2/c28-21-22-11-13-26(14-12-22)31-20-6-17-29-18-15-25(16-19-29)27(30,24-9-4-5-10-24)23-7-2-1-3-8-23/h1-3,7-8,11-14,24-25,30H,4-6,9-10,15-20H2/t27-/m1/s1" +2S6 InChIKey InChI 1.03 QBITUTDDFZQXDO-HHHXNRCGSA-N +2S6 SMILES_CANONICAL CACTVS 3.385 "O[C@](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccc4" +2S6 SMILES CACTVS 3.385 "O[C](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccc4" +2S6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)[C@@](C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O" +2S6 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2S6 acedrg 243 "dictionary generator" -2S6 acedrg_database 11 "data source" -2S6 rdkit 2017.03.2 "Chemoinformatics tool" -2S6 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2S6 acedrg 326 "dictionary generator" +2S6 acedrg_database 12 "data source" +2S6 rdkit 2023.03.3 "Chemoinformatics tool" +2S6 servalcat 0.4.120 'optimization tool' diff --git a/2/2S7.cif b/2/2S7.cif index f5443c67c..90e60a1f5 100644 --- a/2/2S7.cif +++ b/2/2S7.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,160 +7,231 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2S7 2S7 4-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzonitrile NON-POLYMER 64 31 . -# +2S7 2S7 "4-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzonitrile" NON-POLYMER 64 31 . + data_comp_2S7 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2S7 CAJ C CR16 0 -8.329 18.331 -12.575 -2S7 CAH C CR16 0 -7.803 19.257 -13.457 -2S7 CAY C CR6 0 -8.628 19.886 -14.385 -2S7 CAC C CSP 0 -8.080 20.851 -15.304 -2S7 NAA N NSP 0 -7.616 21.656 -15.981 -2S7 CAI C CR16 0 -9.985 19.578 -14.422 -2S7 CAK C CR16 0 -10.512 18.652 -13.542 -2S7 CAZ C CR6 0 -9.686 18.023 -12.617 -2S7 OAX O O2 0 -10.233 17.110 -11.752 -2S7 CAO C CH2 0 -9.663 15.796 -11.679 -2S7 CAN C CH2 0 -10.696 14.879 -11.058 -2S7 CAT C CH2 0 -11.469 14.072 -12.093 -2S7 NBD N NT 0 -12.457 13.133 -11.530 -2S7 CAV C CH2 0 -11.812 11.902 -11.053 -2S7 CAS C CH2 0 -12.814 10.979 -10.383 -2S7 CAU C CH2 0 -13.498 12.801 -12.513 -2S7 CAR C CH2 0 -14.564 11.898 -11.916 -2S7 CBC C CH1 0 -13.969 10.603 -11.330 -2S7 CBE C CT 0 -15.025 9.656 -10.677 -2S7 CBB C CH1 0 -16.169 9.280 -11.650 -2S7 CAP C CH2 0 -15.757 8.616 -12.996 -2S7 CAL C CH2 0 -17.036 7.992 -13.553 -2S7 CAM C CH2 0 -18.016 7.885 -12.410 -2S7 CAQ C CH2 0 -17.242 8.264 -11.155 -2S7 OAB O OH1 0 -15.738 10.406 -9.686 -2S7 CBA C CR6 0 -14.397 8.396 -10.051 -2S7 NAW N NRD6 0 -13.429 7.779 -10.754 -2S7 CAF C CR16 0 -12.852 6.674 -10.250 -2S7 CAD C CR16 0 -13.206 6.123 -9.037 -2S7 CAE C CR16 0 -14.199 6.743 -8.312 -2S7 CAG C CR16 0 -14.802 7.886 -8.821 -2S7 H1 H H 0 -7.768 17.907 -11.948 -2S7 H2 H H 0 -6.884 19.459 -13.424 -2S7 H3 H H 0 -10.551 19.999 -15.047 -2S7 H4 H H 0 -11.431 18.446 -13.569 -2S7 H5 H H 0 -8.854 15.813 -11.129 -2S7 H6 H H 0 -9.423 15.481 -12.575 -2S7 H7 H H 0 -11.329 15.413 -10.529 -2S7 H8 H H 0 -10.244 14.265 -10.441 -2S7 H9 H H 0 -10.832 13.569 -12.637 -2S7 H10 H H 0 -11.928 14.698 -12.686 -2S7 H12 H H 0 -11.402 11.441 -11.806 -2S7 H13 H H 0 -11.109 12.127 -10.420 -2S7 H14 H H 0 -13.172 11.425 -9.590 -2S7 H15 H H 0 -12.345 10.174 -10.088 -2S7 H16 H H 0 -13.088 12.358 -13.276 -2S7 H17 H H 0 -13.916 13.620 -12.830 -2S7 H18 H H 0 -15.209 11.678 -12.616 -2S7 H19 H H 0 -15.038 12.389 -11.215 -2S7 H20 H H 0 -13.565 10.110 -12.089 -2S7 H21 H H 0 -16.663 10.110 -11.877 -2S7 H22 H H 0 -15.400 9.292 -13.618 -2S7 H23 H H 0 -15.071 7.926 -12.851 -2S7 H24 H H 0 -16.848 7.103 -13.926 -2S7 H25 H H 0 -17.406 8.552 -14.269 -2S7 H26 H H 0 -18.363 6.969 -12.337 -2S7 H27 H H 0 -18.773 8.495 -12.546 -2S7 H28 H H 0 -17.836 8.682 -10.489 -2S7 H29 H H 0 -16.825 7.467 -10.757 -2S7 H30 H H 0 -15.250 10.626 -9.030 -2S7 H31 H H 0 -12.173 6.257 -10.754 -2S7 H32 H H 0 -12.780 5.345 -8.714 -2S7 H33 H H 0 -14.468 6.394 -7.477 -2S7 H34 H H 0 -15.484 8.313 -8.329 +2S7 CAJ CAJ C CR16 0 -8.262 18.188 -12.979 +2S7 CAH CAH C CR16 0 -7.729 19.248 -13.683 +2S7 CAY CAY C CR6 0 -8.558 20.097 -14.404 +2S7 CAC CAC C CSP 0 -8.000 21.203 -15.138 +2S7 NAA NAA N NSP 0 -7.557 22.081 -15.720 +2S7 CAI CAI C CR16 0 -9.928 19.875 -14.412 +2S7 CAK CAK C CR16 0 -10.463 18.814 -13.709 +2S7 CAZ CAZ C CR6 0 -9.639 17.964 -12.985 +2S7 OAX OAX O O 0 -10.358 16.968 -12.352 +2S7 CAO CAO C CH2 0 -9.722 15.982 -11.507 +2S7 CAN CAN C CH2 0 -10.808 15.061 -10.994 +2S7 CAT CAT C CH2 0 -11.263 14.007 -11.998 +2S7 NBD NBD N N30 0 -12.323 13.079 -11.449 +2S7 CAV CAV C CH2 0 -11.749 11.801 -10.920 +2S7 CAS CAS C CH2 0 -12.818 10.888 -10.328 +2S7 CAU CAU C CH2 0 -13.429 12.837 -12.426 +2S7 CAR CAR C CH2 0 -14.520 11.945 -11.846 +2S7 CBC CBC C CH1 0 -13.986 10.594 -11.303 +2S7 CBE CBE C CT 0 -15.091 9.624 -10.715 +2S7 CBB CBB C CH1 0 -16.278 9.242 -11.695 +2S7 CAP CAP C CH2 0 -15.904 8.552 -13.040 +2S7 CAL CAL C CH2 0 -17.149 7.801 -13.512 +2S7 CAM CAM C CH2 0 -18.156 7.832 -12.382 +2S7 CAQ CAQ C CH2 0 -17.396 8.301 -11.147 +2S7 OAB OAB O OH1 0 -15.855 10.374 -9.744 +2S7 CBA CBA C CR6 0 -14.476 8.354 -10.061 +2S7 NAW NAW N N20 0 -13.612 7.648 -10.809 +2S7 CAF CAF C CR16 0 -13.045 6.543 -10.303 +2S7 CAD CAD C CR16 0 -13.294 6.083 -9.043 +2S7 CAE CAE C CR16 0 -14.169 6.789 -8.260 +2S7 CAG CAG C CR16 0 -14.761 7.932 -8.765 +2S7 H1 H1 H H 0 -7.687 17.620 -12.494 +2S7 H2 H2 H H 0 -6.798 19.392 -13.672 +2S7 H3 H3 H H 0 -10.500 20.445 -14.898 +2S7 H4 H4 H H 0 -11.395 18.668 -13.717 +2S7 H5 H5 H H 0 -9.269 16.428 -10.758 +2S7 H6 H6 H H 0 -9.048 15.480 -12.021 +2S7 H7 H7 H H 0 -10.479 14.609 -10.186 +2S7 H8 H8 H H 0 -11.583 15.604 -10.730 +2S7 H9 H9 H H 0 -11.611 14.464 -12.791 +2S7 H10 H10 H H 0 -10.488 13.481 -12.283 +2S7 H12 H12 H H 0 -11.092 12.008 -10.230 +2S7 H13 H13 H H 0 -11.287 11.330 -11.640 +2S7 H14 H14 H H 0 -12.388 10.044 -10.067 +2S7 H15 H15 H H 0 -13.174 11.305 -9.512 +2S7 H16 H16 H H 0 -13.823 13.691 -12.681 +2S7 H17 H17 H H 0 -13.066 12.422 -13.232 +2S7 H18 H18 H H 0 -15.183 11.776 -12.551 +2S7 H19 H19 H H 0 -14.973 12.431 -11.122 +2S7 H20 H20 H H 0 -13.583 10.124 -12.076 +2S7 H21 H21 H H 0 -16.731 10.092 -11.929 +2S7 H22 H22 H H 0 -15.637 9.224 -13.703 +2S7 H23 H23 H H 0 -15.159 7.930 -12.914 +2S7 H24 H24 H H 0 -16.923 6.872 -13.741 +2S7 H25 H25 H H 0 -17.525 8.229 -14.313 +2S7 H26 H26 H H 0 -18.536 6.937 -12.236 +2S7 H27 H27 H H 0 -18.890 8.450 -12.593 +2S7 H28 H28 H H 0 -17.013 7.536 -10.670 +2S7 H29 H29 H H 0 -17.989 8.789 -10.538 +2S7 H30 H30 H H 0 -15.424 10.647 -9.073 +2S7 H31 H31 H H 0 -12.444 6.063 -10.848 +2S7 H32 H32 H H 0 -12.875 5.301 -8.722 +2S7 H33 H33 H H 0 -14.365 6.499 -7.383 +2S7 H34 H34 H H 0 -15.358 8.411 -8.238 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2S7 CAJ C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +2S7 CAH C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +2S7 CAY C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +2S7 CAC C(C[6a]C[6a]2)(N) +2S7 NAA N(CC[6a]) +2S7 CAI C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +2S7 CAK C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +2S7 CAZ C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +2S7 OAX O(C[6a]C[6a]2)(CCHH) +2S7 CAO C(OC[6a])(CCHH)(H)2 +2S7 CAN C(CN[6]HH)(CHHO)(H)2 +2S7 CAT C(N[6]C[6]2)(CCHH)(H)2 +2S7 NBD N[6](C[6]C[6]HH)2(CCHH){1|C<4>,4|H<1>} +2S7 CAV C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{2|C<4>,3|H<1>} +2S7 CAS C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +2S7 CAU C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{2|C<4>,3|H<1>} +2S7 CAR C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +2S7 CBC C[6](CC[6a]C[5]O)(C[6]C[6]HH)2(H){1|N<3>,4|H<1>} +2S7 CBE C(C[6a]C[6a]N[6a])(C[5]C[5]2H)(C[6]C[6]2H)(OH) +2S7 CBB C[5](CC[6a]C[6]O)(C[5]C[5]HH)2(H){4|H<1>} +2S7 CAP C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>} +2S7 CAL C[5](C[5]C[5]HH)2(H)2{1|C<4>,3|H<1>} +2S7 CAM C[5](C[5]C[5]HH)2(H)2{1|C<4>,3|H<1>} +2S7 CAQ C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>} +2S7 OAB O(CC[6a]C[5]C[6])(H) +2S7 CBA C[6a](C[6a]C[6a]H)(CC[5]C[6]O)(N[6a]C[6a]){1|C<3>,2|H<1>} +2S7 NAW N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +2S7 CAF C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +2S7 CAD C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +2S7 CAE C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +2S7 CAG C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +2S7 H1 H(C[6a]C[6a]2) +2S7 H2 H(C[6a]C[6a]2) +2S7 H3 H(C[6a]C[6a]2) +2S7 H4 H(C[6a]C[6a]2) +2S7 H5 H(CCHO) +2S7 H6 H(CCHO) +2S7 H7 H(CCCH) +2S7 H8 H(CCCH) +2S7 H9 H(CN[6]CH) +2S7 H10 H(CN[6]CH) +2S7 H12 H(C[6]C[6]N[6]H) +2S7 H13 H(C[6]C[6]N[6]H) +2S7 H14 H(C[6]C[6]2H) +2S7 H15 H(C[6]C[6]2H) +2S7 H16 H(C[6]C[6]N[6]H) +2S7 H17 H(C[6]C[6]N[6]H) +2S7 H18 H(C[6]C[6]2H) +2S7 H19 H(C[6]C[6]2H) +2S7 H20 H(C[6]C[6]2C) +2S7 H21 H(C[5]C[5]2C) +2S7 H22 H(C[5]C[5]2H) +2S7 H23 H(C[5]C[5]2H) +2S7 H24 H(C[5]C[5]2H) +2S7 H25 H(C[5]C[5]2H) +2S7 H26 H(C[5]C[5]2H) +2S7 H27 H(C[5]C[5]2H) +2S7 H28 H(C[5]C[5]2H) +2S7 H29 H(C[5]C[5]2H) +2S7 H30 H(OC) +2S7 H31 H(C[6a]C[6a]N[6a]) +2S7 H32 H(C[6a]C[6a]2) +2S7 H33 H(C[6a]C[6a]2) +2S7 H34 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2S7 CAC NAA TRIPLE n 1.149 0.0200 1.149 0.0200 -2S7 CAY CAC SINGLE n 1.441 0.0112 1.441 0.0112 -2S7 CAY CAI DOUBLE y 1.389 0.0100 1.389 0.0100 -2S7 CAH CAY SINGLE y 1.389 0.0100 1.389 0.0100 -2S7 CAI CAK SINGLE y 1.379 0.0100 1.379 0.0100 -2S7 CAP CAL SINGLE n 1.523 0.0200 1.523 0.0200 -2S7 CAL CAM SINGLE n 1.503 0.0200 1.503 0.0200 -2S7 CAJ CAH DOUBLE y 1.379 0.0100 1.379 0.0100 -2S7 CAK CAZ DOUBLE y 1.386 0.0109 1.386 0.0109 -2S7 CAJ CAZ SINGLE y 1.386 0.0109 1.386 0.0109 -2S7 CBB CAP SINGLE n 1.554 0.0200 1.554 0.0200 -2S7 CAZ OAX SINGLE n 1.369 0.0106 1.369 0.0106 -2S7 CAU CAR SINGLE n 1.517 0.0100 1.517 0.0100 -2S7 NBD CAU SINGLE n 1.462 0.0143 1.462 0.0143 -2S7 CAT NBD SINGLE n 1.470 0.0100 1.470 0.0100 -2S7 CAN CAT SINGLE n 1.519 0.0160 1.519 0.0160 -2S7 OAX CAO SINGLE n 1.432 0.0101 1.432 0.0101 -2S7 CAM CAQ SINGLE n 1.523 0.0200 1.523 0.0200 -2S7 CAR CBC SINGLE n 1.535 0.0100 1.535 0.0100 -2S7 CAO CAN SINGLE n 1.512 0.0100 1.512 0.0100 -2S7 NBD CAV SINGLE n 1.462 0.0143 1.462 0.0143 -2S7 CBB CAQ SINGLE n 1.554 0.0200 1.554 0.0200 -2S7 CBE CBB SINGLE n 1.528 0.0144 1.528 0.0144 -2S7 CBC CBE SINGLE n 1.532 0.0150 1.532 0.0150 -2S7 CAS CBC SINGLE n 1.535 0.0100 1.535 0.0100 -2S7 CAV CAS SINGLE n 1.517 0.0100 1.517 0.0100 -2S7 CBE CBA SINGLE n 1.531 0.0100 1.531 0.0100 -2S7 CBE OAB SINGLE n 1.427 0.0139 1.427 0.0139 -2S7 CBA NAW DOUBLE y 1.337 0.0128 1.337 0.0128 -2S7 NAW CAF SINGLE y 1.342 0.0113 1.342 0.0113 -2S7 CBA CAG SINGLE y 1.384 0.0100 1.384 0.0100 -2S7 CAF CAD DOUBLE y 1.374 0.0152 1.374 0.0152 -2S7 CAE CAG DOUBLE y 1.381 0.0129 1.381 0.0129 -2S7 CAD CAE SINGLE y 1.372 0.0130 1.372 0.0130 -2S7 CAJ H1 SINGLE n 1.082 0.0130 0.942 0.0129 -2S7 CAH H2 SINGLE n 1.082 0.0130 0.942 0.0184 -2S7 CAI H3 SINGLE n 1.082 0.0130 0.942 0.0184 -2S7 CAK H4 SINGLE n 1.082 0.0130 0.942 0.0129 -2S7 CAO H5 SINGLE n 1.089 0.0100 0.979 0.0131 -2S7 CAO H6 SINGLE n 1.089 0.0100 0.979 0.0131 -2S7 CAN H7 SINGLE n 1.089 0.0100 0.982 0.0148 -2S7 CAN H8 SINGLE n 1.089 0.0100 0.982 0.0148 -2S7 CAT H9 SINGLE n 1.089 0.0100 0.977 0.0152 -2S7 CAT H10 SINGLE n 1.089 0.0100 0.977 0.0152 -2S7 CAV H12 SINGLE n 1.089 0.0100 0.973 0.0129 -2S7 CAV H13 SINGLE n 1.089 0.0100 0.973 0.0129 -2S7 CAS H14 SINGLE n 1.089 0.0100 0.978 0.0101 -2S7 CAS H15 SINGLE n 1.089 0.0100 0.978 0.0101 -2S7 CAU H16 SINGLE n 1.089 0.0100 0.973 0.0129 -2S7 CAU H17 SINGLE n 1.089 0.0100 0.973 0.0129 -2S7 CAR H18 SINGLE n 1.089 0.0100 0.978 0.0101 -2S7 CAR H19 SINGLE n 1.089 0.0100 0.978 0.0101 -2S7 CBC H20 SINGLE n 1.089 0.0100 0.992 0.0136 -2S7 CBB H21 SINGLE n 1.089 0.0100 0.994 0.0200 -2S7 CAP H22 SINGLE n 1.089 0.0100 0.985 0.0118 -2S7 CAP H23 SINGLE n 1.089 0.0100 0.985 0.0118 -2S7 CAL H24 SINGLE n 1.089 0.0100 0.982 0.0145 -2S7 CAL H25 SINGLE n 1.089 0.0100 0.982 0.0145 -2S7 CAM H26 SINGLE n 1.089 0.0100 0.982 0.0145 -2S7 CAM H27 SINGLE n 1.089 0.0100 0.982 0.0145 -2S7 CAQ H28 SINGLE n 1.089 0.0100 0.985 0.0118 -2S7 CAQ H29 SINGLE n 1.089 0.0100 0.985 0.0118 -2S7 OAB H30 SINGLE n 0.970 0.0120 0.848 0.0200 -2S7 CAF H31 SINGLE n 1.082 0.0130 0.943 0.0162 -2S7 CAD H32 SINGLE n 1.082 0.0130 0.944 0.0200 -2S7 CAE H33 SINGLE n 1.082 0.0130 0.944 0.0191 -2S7 CAG H34 SINGLE n 1.082 0.0130 0.944 0.0193 +2S7 CAC NAA TRIPLE n 1.143 0.0104 1.143 0.0104 +2S7 CAY CAC SINGLE n 1.440 0.0107 1.440 0.0107 +2S7 CAY CAI DOUBLE y 1.390 0.0100 1.390 0.0100 +2S7 CAH CAY SINGLE y 1.390 0.0100 1.390 0.0100 +2S7 CAI CAK SINGLE y 1.380 0.0100 1.380 0.0100 +2S7 CAP CAL SINGLE n 1.524 0.0200 1.524 0.0200 +2S7 CAL CAM SINGLE n 1.510 0.0200 1.510 0.0200 +2S7 CAJ CAH DOUBLE y 1.380 0.0100 1.380 0.0100 +2S7 CAK CAZ DOUBLE y 1.385 0.0121 1.385 0.0121 +2S7 CAJ CAZ SINGLE y 1.385 0.0121 1.385 0.0121 +2S7 CBB CAP SINGLE n 1.543 0.0174 1.543 0.0174 +2S7 CAZ OAX SINGLE n 1.372 0.0112 1.372 0.0112 +2S7 CAU CAR SINGLE n 1.519 0.0100 1.519 0.0100 +2S7 NBD CAU SINGLE n 1.468 0.0148 1.468 0.0148 +2S7 CAT NBD SINGLE n 1.472 0.0176 1.472 0.0176 +2S7 CAN CAT SINGLE n 1.521 0.0110 1.521 0.0110 +2S7 OAX CAO SINGLE n 1.439 0.0123 1.439 0.0123 +2S7 CAM CAQ SINGLE n 1.524 0.0200 1.524 0.0200 +2S7 CAR CBC SINGLE n 1.531 0.0122 1.531 0.0122 +2S7 CAO CAN SINGLE n 1.510 0.0108 1.510 0.0108 +2S7 NBD CAV SINGLE n 1.468 0.0148 1.468 0.0148 +2S7 CBB CAQ SINGLE n 1.543 0.0174 1.543 0.0174 +2S7 CBE CBB SINGLE n 1.527 0.0161 1.527 0.0161 +2S7 CBC CBE SINGLE n 1.558 0.0100 1.558 0.0100 +2S7 CAS CBC SINGLE n 1.531 0.0122 1.531 0.0122 +2S7 CAV CAS SINGLE n 1.519 0.0100 1.519 0.0100 +2S7 CBE CBA SINGLE n 1.533 0.0112 1.533 0.0112 +2S7 CBE OAB SINGLE n 1.427 0.0152 1.427 0.0152 +2S7 CBA NAW DOUBLE y 1.338 0.0116 1.338 0.0116 +2S7 NAW CAF SINGLE y 1.342 0.0111 1.342 0.0111 +2S7 CBA CAG SINGLE y 1.385 0.0100 1.385 0.0100 +2S7 CAF CAD DOUBLE y 1.373 0.0197 1.373 0.0197 +2S7 CAE CAG DOUBLE y 1.381 0.0133 1.381 0.0133 +2S7 CAD CAE SINGLE y 1.373 0.0137 1.373 0.0137 +2S7 CAJ H1 SINGLE n 1.085 0.0150 0.943 0.0166 +2S7 CAH H2 SINGLE n 1.085 0.0150 0.942 0.0182 +2S7 CAI H3 SINGLE n 1.085 0.0150 0.942 0.0182 +2S7 CAK H4 SINGLE n 1.085 0.0150 0.943 0.0166 +2S7 CAO H5 SINGLE n 1.092 0.0100 0.983 0.0200 +2S7 CAO H6 SINGLE n 1.092 0.0100 0.983 0.0200 +2S7 CAN H7 SINGLE n 1.092 0.0100 0.982 0.0161 +2S7 CAN H8 SINGLE n 1.092 0.0100 0.982 0.0161 +2S7 CAT H9 SINGLE n 1.092 0.0100 0.978 0.0107 +2S7 CAT H10 SINGLE n 1.092 0.0100 0.978 0.0107 +2S7 CAV H12 SINGLE n 1.092 0.0100 0.973 0.0187 +2S7 CAV H13 SINGLE n 1.092 0.0100 0.973 0.0187 +2S7 CAS H14 SINGLE n 1.092 0.0100 0.983 0.0100 +2S7 CAS H15 SINGLE n 1.092 0.0100 0.983 0.0100 +2S7 CAU H16 SINGLE n 1.092 0.0100 0.973 0.0187 +2S7 CAU H17 SINGLE n 1.092 0.0100 0.973 0.0187 +2S7 CAR H18 SINGLE n 1.092 0.0100 0.983 0.0100 +2S7 CAR H19 SINGLE n 1.092 0.0100 0.983 0.0100 +2S7 CBC H20 SINGLE n 1.092 0.0100 0.990 0.0110 +2S7 CBB H21 SINGLE n 1.092 0.0100 0.990 0.0164 +2S7 CAP H22 SINGLE n 1.092 0.0100 0.981 0.0138 +2S7 CAP H23 SINGLE n 1.092 0.0100 0.981 0.0138 +2S7 CAL H24 SINGLE n 1.092 0.0100 0.983 0.0123 +2S7 CAL H25 SINGLE n 1.092 0.0100 0.983 0.0123 +2S7 CAM H26 SINGLE n 1.092 0.0100 0.983 0.0123 +2S7 CAM H27 SINGLE n 1.092 0.0100 0.983 0.0123 +2S7 CAQ H28 SINGLE n 1.092 0.0100 0.981 0.0138 +2S7 CAQ H29 SINGLE n 1.092 0.0100 0.981 0.0138 +2S7 OAB H30 SINGLE n 0.972 0.0180 0.840 0.0200 +2S7 CAF H31 SINGLE n 1.085 0.0150 0.943 0.0157 +2S7 CAD H32 SINGLE n 1.085 0.0150 0.943 0.0187 +2S7 CAE H33 SINGLE n 1.085 0.0150 0.944 0.0160 +2S7 CAG H34 SINGLE n 1.085 0.0150 0.931 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -169,130 +239,131 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2S7 CAH CAJ CAZ 119.776 1.50 -2S7 CAH CAJ H1 120.135 1.50 -2S7 CAZ CAJ H1 120.098 1.50 -2S7 CAY CAH CAJ 120.226 1.50 -2S7 CAY CAH H2 120.278 1.50 -2S7 CAJ CAH H2 119.496 1.50 -2S7 CAC CAY CAI 119.972 1.50 -2S7 CAC CAY CAH 119.981 1.50 -2S7 CAI CAY CAH 120.056 1.50 -2S7 NAA CAC CAY 177.968 1.50 -2S7 CAY CAI CAK 120.226 1.50 -2S7 CAY CAI H3 120.278 1.50 -2S7 CAK CAI H3 119.496 1.50 -2S7 CAI CAK CAZ 119.776 1.50 -2S7 CAI CAK H4 120.135 1.50 -2S7 CAZ CAK H4 120.098 1.50 -2S7 CAK CAZ CAJ 119.919 1.50 -2S7 CAK CAZ OAX 120.040 3.00 -2S7 CAJ CAZ OAX 120.040 3.00 -2S7 CAZ OAX CAO 118.103 1.50 -2S7 OAX CAO CAN 106.976 1.50 -2S7 OAX CAO H5 109.943 1.50 -2S7 OAX CAO H6 109.943 1.50 -2S7 CAN CAO H5 110.133 1.50 -2S7 CAN CAO H6 110.133 1.50 -2S7 H5 CAO H6 108.474 1.50 -2S7 CAT CAN CAO 112.643 1.89 -2S7 CAT CAN H7 109.199 1.59 -2S7 CAT CAN H8 109.199 1.59 -2S7 CAO CAN H7 109.146 1.50 -2S7 CAO CAN H8 109.146 1.50 -2S7 H7 CAN H8 107.514 1.50 -2S7 NBD CAT CAN 114.142 2.66 -2S7 NBD CAT H9 108.728 1.50 -2S7 NBD CAT H10 108.728 1.50 -2S7 CAN CAT H9 109.033 1.50 -2S7 CAN CAT H10 109.033 1.50 -2S7 H9 CAT H10 107.831 1.50 -2S7 CAU NBD CAT 110.653 1.50 -2S7 CAU NBD CAV 109.788 1.50 -2S7 CAT NBD CAV 110.653 1.50 -2S7 NBD CAV CAS 111.082 1.50 -2S7 NBD CAV H12 109.353 1.50 -2S7 NBD CAV H13 109.353 1.50 -2S7 CAS CAV H12 109.668 1.50 -2S7 CAS CAV H13 109.668 1.50 -2S7 H12 CAV H13 108.159 1.50 -2S7 CBC CAS CAV 111.855 1.50 -2S7 CBC CAS H14 109.378 1.50 -2S7 CBC CAS H15 109.378 1.50 -2S7 CAV CAS H14 109.101 1.50 -2S7 CAV CAS H15 109.101 1.50 -2S7 H14 CAS H15 107.890 1.50 -2S7 CAR CAU NBD 111.082 1.50 -2S7 CAR CAU H16 109.668 1.50 -2S7 CAR CAU H17 109.668 1.50 -2S7 NBD CAU H16 109.353 1.50 -2S7 NBD CAU H17 109.353 1.50 -2S7 H16 CAU H17 108.159 1.50 -2S7 CAU CAR CBC 111.855 1.50 -2S7 CAU CAR H18 109.101 1.50 -2S7 CAU CAR H19 109.101 1.50 -2S7 CBC CAR H18 109.378 1.50 -2S7 CBC CAR H19 109.378 1.50 -2S7 H18 CAR H19 107.890 1.50 -2S7 CAR CBC CBE 111.163 2.25 -2S7 CAR CBC CAS 110.154 1.50 -2S7 CAR CBC H20 107.645 1.50 -2S7 CBE CBC CAS 111.163 2.25 -2S7 CBE CBC H20 107.642 1.65 -2S7 CAS CBC H20 107.645 1.50 -2S7 CBB CBE CBC 113.749 2.62 -2S7 CBB CBE CBA 113.066 2.20 -2S7 CBB CBE OAB 109.648 2.81 -2S7 CBC CBE CBA 113.109 2.13 -2S7 CBC CBE OAB 110.483 2.43 -2S7 CBA CBE OAB 110.009 2.52 -2S7 CAP CBB CAQ 104.086 2.29 -2S7 CAP CBB CBE 113.745 2.48 -2S7 CAP CBB H21 107.926 1.65 -2S7 CAQ CBB CBE 113.745 2.48 -2S7 CAQ CBB H21 107.926 1.65 -2S7 CBE CBB H21 108.599 1.67 -2S7 CAL CAP CBB 106.124 1.74 -2S7 CAL CAP H22 110.744 1.50 -2S7 CAL CAP H23 110.744 1.50 -2S7 CBB CAP H22 110.504 1.50 -2S7 CBB CAP H23 110.504 1.50 -2S7 H22 CAP H23 108.821 1.50 -2S7 CAP CAL CAM 106.544 3.00 -2S7 CAP CAL H24 110.704 1.50 -2S7 CAP CAL H25 110.704 1.50 -2S7 CAM CAL H24 110.679 1.50 -2S7 CAM CAL H25 110.679 1.50 -2S7 H24 CAL H25 108.634 1.62 -2S7 CAL CAM CAQ 106.544 3.00 -2S7 CAL CAM H26 110.679 1.50 -2S7 CAL CAM H27 110.679 1.50 -2S7 CAQ CAM H26 110.704 1.50 -2S7 CAQ CAM H27 110.704 1.50 -2S7 H26 CAM H27 108.634 1.62 -2S7 CAM CAQ CBB 106.124 1.74 -2S7 CAM CAQ H28 110.744 1.50 -2S7 CAM CAQ H29 110.744 1.50 -2S7 CBB CAQ H28 110.504 1.50 -2S7 CBB CAQ H29 110.504 1.50 -2S7 H28 CAQ H29 108.821 1.50 -2S7 CBE OAB H30 109.469 3.00 -2S7 CBE CBA NAW 117.265 1.52 -2S7 CBE CBA CAG 121.745 1.56 -2S7 NAW CBA CAG 120.990 1.50 -2S7 CBA NAW CAF 118.787 1.50 -2S7 NAW CAF CAD 123.596 1.50 -2S7 NAW CAF H31 117.954 1.50 -2S7 CAD CAF H31 118.449 1.50 -2S7 CAF CAD CAE 118.277 1.50 -2S7 CAF CAD H32 120.791 1.50 -2S7 CAE CAD H32 120.932 1.50 -2S7 CAG CAE CAD 118.957 1.50 -2S7 CAG CAE H33 120.511 1.50 -2S7 CAD CAE H33 120.532 1.50 -2S7 CBA CAG CAE 119.393 1.50 -2S7 CBA CAG H34 120.210 1.50 -2S7 CAE CAG H34 120.397 1.50 +2S7 CAH CAJ CAZ 119.783 1.50 +2S7 CAH CAJ H1 120.135 1.50 +2S7 CAZ CAJ H1 120.087 1.50 +2S7 CAY CAH CAJ 120.228 1.50 +2S7 CAY CAH H2 120.260 1.50 +2S7 CAJ CAH H2 119.511 1.50 +2S7 CAC CAY CAI 119.979 1.50 +2S7 CAC CAY CAH 119.979 1.50 +2S7 CAI CAY CAH 120.042 1.50 +2S7 NAA CAC CAY 180.000 3.00 +2S7 CAY CAI CAK 120.228 1.50 +2S7 CAY CAI H3 120.260 1.50 +2S7 CAK CAI H3 119.511 1.50 +2S7 CAI CAK CAZ 119.783 1.50 +2S7 CAI CAK H4 120.135 1.50 +2S7 CAZ CAK H4 120.087 1.50 +2S7 CAK CAZ CAJ 119.928 1.50 +2S7 CAK CAZ OAX 120.036 3.00 +2S7 CAJ CAZ OAX 120.036 3.00 +2S7 CAZ OAX CAO 118.039 1.50 +2S7 OAX CAO CAN 106.865 1.50 +2S7 OAX CAO H5 109.949 1.50 +2S7 OAX CAO H6 109.949 1.50 +2S7 CAN CAO H5 110.512 1.50 +2S7 CAN CAO H6 110.512 1.50 +2S7 H5 CAO H6 108.429 1.50 +2S7 CAT CAN CAO 112.150 2.10 +2S7 CAT CAN H7 109.251 1.50 +2S7 CAT CAN H8 109.251 1.50 +2S7 CAO CAN H7 109.014 1.50 +2S7 CAO CAN H8 109.014 1.50 +2S7 H7 CAN H8 107.727 1.50 +2S7 NBD CAT CAN 113.103 3.00 +2S7 NBD CAT H9 108.786 1.50 +2S7 NBD CAT H10 108.786 1.50 +2S7 CAN CAT H9 109.159 1.50 +2S7 CAN CAT H10 109.159 1.50 +2S7 H9 CAT H10 107.914 1.50 +2S7 CAU NBD CAT 110.659 1.50 +2S7 CAU NBD CAV 110.011 1.67 +2S7 CAT NBD CAV 110.659 1.50 +2S7 NBD CAV CAS 111.230 1.50 +2S7 NBD CAV H12 109.222 1.50 +2S7 NBD CAV H13 109.222 1.50 +2S7 CAS CAV H12 109.691 1.50 +2S7 CAS CAV H13 109.691 1.50 +2S7 H12 CAV H13 108.220 1.50 +2S7 CBC CAS CAV 111.692 2.09 +2S7 CBC CAS H14 109.363 1.50 +2S7 CBC CAS H15 109.363 1.50 +2S7 CAV CAS H14 109.170 1.50 +2S7 CAV CAS H15 109.170 1.50 +2S7 H14 CAS H15 107.941 1.50 +2S7 CAR CAU NBD 111.230 1.50 +2S7 CAR CAU H16 109.691 1.50 +2S7 CAR CAU H17 109.691 1.50 +2S7 NBD CAU H16 109.222 1.50 +2S7 NBD CAU H17 109.222 1.50 +2S7 H16 CAU H17 108.220 1.50 +2S7 CAU CAR CBC 111.692 2.09 +2S7 CAU CAR H18 109.170 1.50 +2S7 CAU CAR H19 109.170 1.50 +2S7 CBC CAR H18 109.363 1.50 +2S7 CBC CAR H19 109.363 1.50 +2S7 H18 CAR H19 107.941 1.50 +2S7 CAR CBC CBE 112.081 1.50 +2S7 CAR CBC CAS 110.144 1.87 +2S7 CAR CBC H20 106.996 1.50 +2S7 CBE CBC CAS 112.081 1.50 +2S7 CBE CBC H20 107.394 1.50 +2S7 CAS CBC H20 106.996 1.50 +2S7 CBB CBE CBC 114.214 3.00 +2S7 CBB CBE CBA 112.943 3.00 +2S7 CBB CBE OAB 109.465 3.00 +2S7 CBC CBE CBA 113.285 3.00 +2S7 CBC CBE OAB 110.226 3.00 +2S7 CBA CBE OAB 109.873 3.00 +2S7 CAP CBB CAQ 103.955 2.23 +2S7 CAP CBB CBE 114.004 1.50 +2S7 CAP CBB H21 107.813 2.33 +2S7 CAQ CBB CBE 114.004 1.50 +2S7 CAQ CBB H21 107.813 2.33 +2S7 CBE CBB H21 106.398 3.00 +2S7 CAL CAP CBB 106.207 3.00 +2S7 CAL CAP H22 110.743 1.50 +2S7 CAL CAP H23 110.743 1.50 +2S7 CBB CAP H22 110.492 1.50 +2S7 CBB CAP H23 110.492 1.50 +2S7 H22 CAP H23 108.721 1.84 +2S7 CAP CAL CAM 106.202 3.00 +2S7 CAP CAL H24 110.744 1.50 +2S7 CAP CAL H25 110.744 1.50 +2S7 CAM CAL H24 110.565 1.50 +2S7 CAM CAL H25 110.565 1.50 +2S7 H24 CAL H25 108.604 1.88 +2S7 CAL CAM CAQ 106.202 3.00 +2S7 CAL CAM H26 110.565 1.50 +2S7 CAL CAM H27 110.565 1.50 +2S7 CAQ CAM H26 110.744 1.50 +2S7 CAQ CAM H27 110.744 1.50 +2S7 H26 CAM H27 108.604 1.88 +2S7 CAM CAQ CBB 106.207 3.00 +2S7 CAM CAQ H28 110.743 1.50 +2S7 CAM CAQ H29 110.743 1.50 +2S7 CBB CAQ H28 110.492 1.50 +2S7 CBB CAQ H29 110.492 1.50 +2S7 H28 CAQ H29 108.721 1.84 +2S7 CBE OAB H30 109.372 3.00 +2S7 CBE CBA NAW 117.265 2.50 +2S7 CBE CBA CAG 121.683 2.77 +2S7 NAW CBA CAG 121.051 1.50 +2S7 CBA NAW CAF 118.744 1.50 +2S7 NAW CAF CAD 123.549 1.50 +2S7 NAW CAF H31 117.956 1.50 +2S7 CAD CAF H31 118.495 1.50 +2S7 CAF CAD CAE 118.350 1.50 +2S7 CAF CAD H32 120.758 1.50 +2S7 CAE CAD H32 120.893 1.50 +2S7 CAG CAE CAD 118.968 1.50 +2S7 CAG CAE H33 120.501 1.50 +2S7 CAD CAE H33 120.532 1.50 +2S7 CBA CAG CAE 119.338 1.50 +2S7 CBA CAG H34 120.286 1.50 +2S7 CAE CAG H34 120.375 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -303,39 +374,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2S7 const_17 CAY CAH CAJ CAZ 0.000 10.0 2 -2S7 const_38 CAH CAJ CAZ OAX 180.000 10.0 2 -2S7 sp3_sp3_85 CAO CAN CAT NBD 180.000 10.0 3 -2S7 sp3_sp3_80 CAN CAT NBD CAU -60.000 10.0 3 -2S7 sp3_sp3_107 CAS CAV NBD CAT -60.000 10.0 3 -2S7 sp3_sp3_38 CAR CAU NBD CAT 180.000 10.0 3 -2S7 sp3_sp3_70 CBC CAS CAV NBD 60.000 10.0 3 -2S7 sp3_sp3_62 CAV CAS CBC CBE 60.000 10.0 3 -2S7 sp3_sp3_43 CBC CAR CAU NBD -60.000 10.0 3 -2S7 sp3_sp3_54 CAU CAR CBC CBE -60.000 10.0 3 -2S7 sp3_sp3_135 CAR CBC CBE OAB -60.000 10.0 3 -2S7 sp3_sp3_126 CAP CBB CBE OAB -60.000 10.0 3 -2S7 sp3_sp3_139 CBB CBE OAB H30 180.000 10.0 3 -2S7 sp2_sp3_3 NAW CBA CBE OAB 30.000 10.0 6 -2S7 sp3_sp3_3 CAL CAP CBB CBE -60.000 10.0 3 -2S7 sp3_sp3_113 CAM CAQ CBB CBE -60.000 10.0 3 -2S7 const_22 CAJ CAH CAY CAC 180.000 10.0 2 -2S7 sp3_sp3_10 CAM CAL CAP CBB -60.000 10.0 3 -2S7 sp3_sp3_19 CAP CAL CAM CAQ 60.000 10.0 3 -2S7 sp3_sp3_28 CAL CAM CAQ CBB -60.000 10.0 3 -2S7 const_sp2_sp2_2 CBE CBA NAW CAF 180.000 5.0 2 -2S7 const_42 CAE CAG CBA CBE 180.000 10.0 2 -2S7 const_sp2_sp2_3 CAD CAF NAW CBA 0.000 5.0 2 -2S7 const_sp2_sp2_5 CAE CAD CAF NAW 0.000 5.0 2 -2S7 const_sp2_sp2_9 CAF CAD CAE CAG 0.000 5.0 2 -2S7 const_13 CAD CAE CAG CBA 0.000 10.0 2 -2S7 other_tor_1 NAA CAC CAY CAI 90.000 10.0 1 -2S7 const_26 CAK CAI CAY CAC 180.000 10.0 2 -2S7 const_29 CAY CAI CAK CAZ 0.000 10.0 2 -2S7 const_34 CAI CAK CAZ OAX 180.000 10.0 2 -2S7 sp2_sp2_1 CAK CAZ OAX CAO 180.000 5.0 2 -2S7 sp3_sp3_94 CAN CAO OAX CAZ 180.000 10.0 3 -2S7 sp3_sp3_97 CAT CAN CAO OAX 180.000 10.0 3 +2S7 const_0 CAY CAH CAJ CAZ 0.000 0.0 1 +2S7 const_1 CAH CAJ CAZ OAX 180.000 0.0 1 +2S7 sp3_sp3_1 CAO CAN CAT NBD 180.000 10.0 3 +2S7 sp3_sp3_2 CAN CAT NBD CAU -60.000 10.0 3 +2S7 sp3_sp3_3 CAS CAV NBD CAT -60.000 10.0 3 +2S7 sp3_sp3_4 CAR CAU NBD CAT 180.000 10.0 3 +2S7 sp3_sp3_5 CBC CAS CAV NBD 60.000 10.0 3 +2S7 sp3_sp3_6 CAV CAS CBC CBE 60.000 10.0 3 +2S7 sp3_sp3_7 CBC CAR CAU NBD -60.000 10.0 3 +2S7 sp3_sp3_8 CAU CAR CBC CBE -60.000 10.0 3 +2S7 sp3_sp3_9 CAR CBC CBE OAB -60.000 10.0 3 +2S7 sp3_sp3_10 CAP CBB CBE OAB -60.000 10.0 3 +2S7 sp3_sp3_11 CBB CBE OAB H30 180.000 10.0 3 +2S7 sp2_sp3_1 NAW CBA CBE OAB 30.000 20.0 6 +2S7 sp3_sp3_12 CAL CAP CBB CBE -60.000 10.0 3 +2S7 sp3_sp3_13 CAM CAQ CBB CBE -60.000 10.0 3 +2S7 const_2 CAJ CAH CAY CAC 180.000 0.0 1 +2S7 sp3_sp3_14 CAM CAL CAP CBB -60.000 10.0 3 +2S7 sp3_sp3_15 CAP CAL CAM CAQ 60.000 10.0 3 +2S7 sp3_sp3_16 CAL CAM CAQ CBB -60.000 10.0 3 +2S7 const_3 CBE CBA NAW CAF 180.000 0.0 1 +2S7 const_4 CAE CAG CBA CBE 180.000 0.0 1 +2S7 const_5 CAD CAF NAW CBA 0.000 0.0 1 +2S7 const_6 CAE CAD CAF NAW 0.000 0.0 1 +2S7 const_7 CAF CAD CAE CAG 0.000 0.0 1 +2S7 const_8 CAD CAE CAG CBA 0.000 0.0 1 +2S7 const_9 CAK CAI CAY CAC 180.000 0.0 1 +2S7 const_10 CAY CAI CAK CAZ 0.000 0.0 1 +2S7 const_11 CAI CAK CAZ OAX 180.000 0.0 1 +2S7 sp2_sp2_1 CAK CAZ OAX CAO 180.000 5.0 2 +2S7 sp2_sp3_2 CAN CAO OAX CAZ 180.000 20.0 3 +2S7 sp3_sp3_17 CAT CAN CAO OAX 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -344,57 +415,89 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -2S7 chir_1 NBD CAT CAU CAV both -2S7 chir_2 CBC CBE CAR CAS both -2S7 chir_3 CBE OAB CBA CBC positive -2S7 chir_4 CBB CBE CAP CAQ both +2S7 chir_1 CBE OAB CBA CBC positive +2S7 chir_2 NBD CAT CAU CAV both +2S7 chir_3 CBC CBE CAR CAS both +2S7 chir_4 CBB CBE CAP CAQ both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2S7 plan-1 CAC 0.020 -2S7 plan-1 CAH 0.020 -2S7 plan-1 CAI 0.020 -2S7 plan-1 CAJ 0.020 -2S7 plan-1 CAK 0.020 -2S7 plan-1 CAY 0.020 -2S7 plan-1 CAZ 0.020 -2S7 plan-1 H1 0.020 -2S7 plan-1 H2 0.020 -2S7 plan-1 H3 0.020 -2S7 plan-1 H4 0.020 -2S7 plan-1 OAX 0.020 -2S7 plan-2 CAD 0.020 -2S7 plan-2 CAE 0.020 -2S7 plan-2 CAF 0.020 -2S7 plan-2 CAG 0.020 -2S7 plan-2 CBA 0.020 -2S7 plan-2 CBE 0.020 -2S7 plan-2 H31 0.020 -2S7 plan-2 H32 0.020 -2S7 plan-2 H33 0.020 -2S7 plan-2 H34 0.020 -2S7 plan-2 NAW 0.020 +2S7 plan-1 CAC 0.020 +2S7 plan-1 CAH 0.020 +2S7 plan-1 CAI 0.020 +2S7 plan-1 CAJ 0.020 +2S7 plan-1 CAK 0.020 +2S7 plan-1 CAY 0.020 +2S7 plan-1 CAZ 0.020 +2S7 plan-1 H1 0.020 +2S7 plan-1 H2 0.020 +2S7 plan-1 H3 0.020 +2S7 plan-1 H4 0.020 +2S7 plan-1 OAX 0.020 +2S7 plan-2 CAD 0.020 +2S7 plan-2 CAE 0.020 +2S7 plan-2 CAF 0.020 +2S7 plan-2 CAG 0.020 +2S7 plan-2 CBA 0.020 +2S7 plan-2 CBE 0.020 +2S7 plan-2 H31 0.020 +2S7 plan-2 H32 0.020 +2S7 plan-2 H33 0.020 +2S7 plan-2 H34 0.020 +2S7 plan-2 NAW 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2S7 ring-1 CAJ YES +2S7 ring-1 CAH YES +2S7 ring-1 CAY YES +2S7 ring-1 CAI YES +2S7 ring-1 CAK YES +2S7 ring-1 CAZ YES +2S7 ring-2 NBD NO +2S7 ring-2 CAV NO +2S7 ring-2 CAS NO +2S7 ring-2 CAU NO +2S7 ring-2 CAR NO +2S7 ring-2 CBC NO +2S7 ring-3 CBB NO +2S7 ring-3 CAP NO +2S7 ring-3 CAL NO +2S7 ring-3 CAM NO +2S7 ring-3 CAQ NO +2S7 ring-4 CBA YES +2S7 ring-4 NAW YES +2S7 ring-4 CAF YES +2S7 ring-4 CAD YES +2S7 ring-4 CAE YES +2S7 ring-4 CAG YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2S7 SMILES ACDLabs 12.01 N#Cc4ccc(OCCCN1CCC(CC1)C(O)(c2ncccc2)C3CCCC3)cc4 -2S7 InChI InChI 1.03 InChI=1S/C26H33N3O2/c27-20-21-9-11-24(12-10-21)31-19-5-16-29-17-13-23(14-18-29)26(30,22-6-1-2-7-22)25-8-3-4-15-28-25/h3-4,8-12,15,22-23,30H,1-2,5-7,13-14,16-19H2/t26-/m0/s1 -2S7 InChIKey InChI 1.03 CXFJNJZPBYIKCK-SANMLTNESA-N -2S7 SMILES_CANONICAL CACTVS 3.385 O[C@@](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccn4 -2S7 SMILES CACTVS 3.385 O[C](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccn4 -2S7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1ccnc(c1)[C@](C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O -2S7 SMILES "OpenEye OEToolkits" 1.7.6 c1ccnc(c1)C(C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O +2S7 SMILES ACDLabs 12.01 "N#Cc4ccc(OCCCN1CCC(CC1)C(O)(c2ncccc2)C3CCCC3)cc4" +2S7 InChI InChI 1.03 "InChI=1S/C26H33N3O2/c27-20-21-9-11-24(12-10-21)31-19-5-16-29-17-13-23(14-18-29)26(30,22-6-1-2-7-22)25-8-3-4-15-28-25/h3-4,8-12,15,22-23,30H,1-2,5-7,13-14,16-19H2/t26-/m0/s1" +2S7 InChIKey InChI 1.03 CXFJNJZPBYIKCK-SANMLTNESA-N +2S7 SMILES_CANONICAL CACTVS 3.385 "O[C@@](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccn4" +2S7 SMILES CACTVS 3.385 "O[C](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccn4" +2S7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccnc(c1)[C@](C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O" +2S7 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccnc(c1)C(C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2S7 acedrg 243 "dictionary generator" -2S7 acedrg_database 11 "data source" -2S7 rdkit 2017.03.2 "Chemoinformatics tool" -2S7 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2S7 acedrg 326 "dictionary generator" +2S7 acedrg_database 12 "data source" +2S7 rdkit 2023.03.3 "Chemoinformatics tool" +2S7 servalcat 0.4.120 'optimization tool' diff --git a/2/2S9.cif b/2/2S9.cif index 85522a7a7..00f96c8fb 100644 --- a/2/2S9.cif +++ b/2/2S9.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,162 +7,234 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2S9 2S9 4-(3-{4-[(R)-cyclopentyl(3-fluorophenyl)hydroxymethyl]piperidin-1-yl}propoxy)benzonitrile NON-POLYMER 65 32 . -# +2S9 2S9 "4-(3-{4-[(R)-cyclopentyl(3-fluorophenyl)hydroxymethyl]piperidin-1-yl}propoxy)benzonitrile" NON-POLYMER 65 32 . + data_comp_2S9 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2S9 CAL C CR16 0 -17.330 9.441 -10.980 -2S9 CAY C CR6 0 -18.220 8.974 -11.922 -2S9 FAC F F 0 -19.548 9.022 -11.637 -2S9 CAF C CR16 0 -17.830 8.463 -13.129 -2S9 CAE C CR16 0 -16.479 8.421 -13.400 -2S9 CAI C CR16 0 -15.555 8.884 -12.473 -2S9 CBB C CR6 0 -15.960 9.410 -11.247 -2S9 CBF C CT 0 -14.925 9.915 -10.221 -2S9 CBC C CH1 0 -14.365 8.750 -9.370 -2S9 CAQ C CH2 0 -13.398 7.755 -10.072 -2S9 CAM C CH2 0 -13.309 6.553 -9.133 -2S9 CAN C CH2 0 -14.536 6.589 -8.252 -2S9 CAR C CH2 0 -15.388 7.750 -8.752 -2S9 OAB O OH1 0 -15.574 10.691 -9.206 -2S9 CBD C CH1 0 -13.803 10.799 -10.853 -2S9 CAT C CH2 0 -14.343 11.955 -11.718 -2S9 CAW C CH2 0 -13.229 12.813 -12.291 -2S9 CAS C CH2 0 -12.810 11.374 -9.824 -2S9 CAV C CH2 0 -11.755 12.249 -10.479 -2S9 NBE N NT 0 -12.368 13.353 -11.230 -2S9 CAU C CH2 0 -11.344 14.262 -11.779 -2S9 CAO C CH2 0 -10.750 15.235 -10.771 -2S9 CAP C CH2 0 -9.784 16.213 -11.404 -2S9 OAX O O2 0 -10.531 17.379 -11.778 -2S9 CBA C CR6 0 -9.988 18.240 -12.695 -2S9 CAJ C CR16 0 -10.674 18.497 -13.877 -2S9 CAG C CR16 0 -10.140 19.365 -14.812 -2S9 CAZ C CR6 0 -8.916 19.984 -14.572 -2S9 CAD C CSP 0 -8.360 20.889 -15.546 -2S9 NAA N NSP 0 -7.891 21.607 -16.313 -2S9 CAH C CR16 0 -8.232 19.726 -13.388 -2S9 CAK C CR16 0 -8.766 18.859 -12.452 -2S9 H1 H H 0 -17.649 9.790 -10.145 -2S9 H2 H H 0 -18.466 8.150 -13.754 -2S9 H3 H H 0 -16.180 8.073 -14.227 -2S9 H4 H H 0 -14.637 8.843 -12.682 -2S9 H5 H H 0 -13.869 9.140 -8.604 -2S9 H6 H H 0 -13.751 7.481 -10.948 -2S9 H7 H H 0 -12.512 8.165 -10.199 -2S9 H8 H H 0 -12.494 6.605 -8.587 -2S9 H9 H H 0 -13.281 5.718 -9.648 -2S9 H10 H H 0 -14.282 6.728 -7.314 -2S9 H11 H H 0 -15.032 5.744 -8.319 -2S9 H12 H H 0 -16.033 7.435 -9.425 -2S9 H13 H H 0 -15.879 8.170 -8.009 -2S9 H14 H H 0 -15.970 11.371 -9.515 -2S9 H15 H H 0 -13.275 10.215 -11.455 -2S9 H16 H H 0 -14.870 11.598 -12.459 -2S9 H17 H H 0 -14.930 12.521 -11.178 -2S9 H18 H H 0 -13.619 13.547 -12.797 -2S9 H19 H H 0 -12.689 12.281 -12.901 -2S9 H20 H H 0 -12.358 10.644 -9.357 -2S9 H21 H H 0 -13.293 11.904 -9.160 -2S9 H22 H H 0 -11.217 11.709 -11.083 -2S9 H23 H H 0 -11.167 12.609 -9.793 -2S9 H25 H H 0 -11.738 14.780 -12.507 -2S9 H26 H H 0 -10.621 13.726 -12.161 -2S9 H27 H H 0 -10.280 14.731 -10.073 -2S9 H28 H H 0 -11.478 15.732 -10.335 -2S9 H29 H H 0 -9.362 15.812 -12.192 -2S9 H30 H H 0 -9.083 16.456 -10.765 -2S9 H31 H H 0 -11.502 18.079 -14.042 -2S9 H32 H H 0 -10.610 19.534 -15.611 -2S9 H33 H H 0 -7.404 20.141 -13.217 -2S9 H34 H H 0 -8.301 18.686 -11.651 +2S9 CAL CAL C CR16 0 -17.307 9.554 -11.053 +2S9 CAY CAY C CR6 0 -18.207 9.138 -12.003 +2S9 FAC FAC F F 0 -19.525 9.377 -11.786 +2S9 CAF CAF C CR16 0 -17.847 8.506 -13.148 +2S9 CAE CAE C CR16 0 -16.510 8.270 -13.356 +2S9 CAI CAI C CR16 0 -15.567 8.668 -12.426 +2S9 CBB CBB C CR6 0 -15.930 9.315 -11.234 +2S9 CBF CBF C CT 0 -14.885 9.782 -10.169 +2S9 CBC CBC C CH1 0 -14.407 8.555 -9.275 +2S9 CAQ CAQ C CH2 0 -13.424 7.528 -9.912 +2S9 CAM CAM C CH2 0 -13.468 6.298 -9.006 +2S9 CAN CAN C CH2 0 -14.749 6.378 -8.198 +2S9 CAR CAR C CH2 0 -15.502 7.619 -8.676 +2S9 OAB OAB O OH1 0 -15.616 10.585 -9.213 +2S9 CBD CBD C CH1 0 -13.774 10.720 -10.797 +2S9 CAT CAT C CH2 0 -14.357 11.951 -11.538 +2S9 CAW CAW C CH2 0 -13.294 12.854 -12.152 +2S9 CAS CAS C CH2 0 -12.672 11.202 -9.816 +2S9 CAV CAV C CH2 0 -11.642 12.124 -10.457 +2S9 NBE NBE N N30 0 -12.283 13.289 -11.140 +2S9 CAU CAU C CH2 0 -11.270 14.258 -11.706 +2S9 CAO CAO C CH2 0 -11.116 15.503 -10.838 +2S9 CAP CAP C CH2 0 -10.046 16.467 -11.303 +2S9 OAX OAX O O 0 -10.579 17.186 -12.439 +2S9 CBA CBA C CR6 0 -9.879 18.206 -13.055 +2S9 CAJ CAJ C CR16 0 -10.589 18.744 -14.119 +2S9 CAG CAG C CR16 0 -10.057 19.777 -14.863 +2S9 CAZ CAZ C CR6 0 -8.805 20.288 -14.551 +2S9 CAD CAD C CSP 0 -8.249 21.367 -15.327 +2S9 NAA NAA N NSP 0 -7.809 22.223 -15.943 +2S9 CAH CAH C CR16 0 -8.090 19.754 -13.488 +2S9 CAK CAK C CR16 0 -8.620 18.720 -12.743 +2S9 H1 H1 H H 0 -17.613 9.986 -10.268 +2S9 H2 H2 H H 0 -18.495 8.238 -13.779 +2S9 H3 H3 H H 0 -16.233 7.831 -14.146 +2S9 H4 H4 H H 0 -14.656 8.490 -12.596 +2S9 H5 H5 H H 0 -13.936 8.955 -8.500 +2S9 H6 H6 H H 0 -12.517 7.900 -9.948 +2S9 H7 H7 H H 0 -13.702 7.293 -10.820 +2S9 H8 H8 H H 0 -12.688 6.284 -8.408 +2S9 H9 H9 H H 0 -13.456 5.475 -9.544 +2S9 H10 H10 H H 0 -15.292 5.571 -8.338 +2S9 H11 H11 H H 0 -14.543 6.448 -7.239 +2S9 H12 H12 H H 0 -16.169 7.375 -9.350 +2S9 H13 H13 H H 0 -15.957 8.059 -7.926 +2S9 H14 H14 H H 0 -15.212 10.855 -8.521 +2S9 H15 H15 H H 0 -13.307 10.181 -11.484 +2S9 H16 H16 H H 0 -14.953 11.645 -12.256 +2S9 H17 H17 H H 0 -14.896 12.481 -10.910 +2S9 H18 H18 H H 0 -13.728 13.641 -12.530 +2S9 H19 H19 H H 0 -12.845 12.381 -12.879 +2S9 H20 H20 H H 0 -12.199 10.423 -9.449 +2S9 H21 H21 H H 0 -13.094 11.674 -9.064 +2S9 H22 H22 H H 0 -11.037 12.452 -9.766 +2S9 H23 H23 H H 0 -11.112 11.618 -11.102 +2S9 H25 H25 H H 0 -11.545 14.534 -12.604 +2S9 H26 H26 H H 0 -10.402 13.813 -11.788 +2S9 H27 H27 H H 0 -10.908 15.224 -9.919 +2S9 H28 H28 H H 0 -11.975 15.978 -10.811 +2S9 H29 H29 H H 0 -9.820 17.097 -10.583 +2S9 H30 H30 H H 0 -9.226 15.986 -11.562 +2S9 H31 H31 H H 0 -11.441 18.401 -14.335 +2S9 H32 H32 H H 0 -10.550 20.133 -15.583 +2S9 H33 H33 H H 0 -7.239 20.094 -13.269 +2S9 H34 H34 H H 0 -8.125 18.367 -12.023 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2S9 CAL C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<3>,2|H<1>} +2S9 CAY C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|C<4>,1|H<1>} +2S9 FAC F(C[6a]C[6a]2) +2S9 CAF C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +2S9 CAE C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|F<1>} +2S9 CAI C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +2S9 CBB C[6a](C[6a]C[6a]H)2(CC[5]C[6]O){1|C<3>,1|F<1>,1|H<1>} +2S9 CBF C(C[6a]C[6a]2)(C[5]C[5]2H)(C[6]C[6]2H)(OH) +2S9 CBC C[5](CC[6a]C[6]O)(C[5]C[5]HH)2(H){4|H<1>} +2S9 CAQ C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>} +2S9 CAM C[5](C[5]C[5]HH)2(H)2{1|C<4>,3|H<1>} +2S9 CAN C[5](C[5]C[5]HH)2(H)2{1|C<4>,3|H<1>} +2S9 CAR C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>} +2S9 OAB O(CC[6a]C[5]C[6])(H) +2S9 CBD C[6](CC[6a]C[5]O)(C[6]C[6]HH)2(H){1|N<3>,4|H<1>} +2S9 CAT C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +2S9 CAW C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{2|C<4>,3|H<1>} +2S9 CAS C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +2S9 CAV C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{2|C<4>,3|H<1>} +2S9 NBE N[6](C[6]C[6]HH)2(CCHH){1|C<4>,4|H<1>} +2S9 CAU C(N[6]C[6]2)(CCHH)(H)2 +2S9 CAO C(CN[6]HH)(CHHO)(H)2 +2S9 CAP C(OC[6a])(CCHH)(H)2 +2S9 OAX O(C[6a]C[6a]2)(CCHH) +2S9 CBA C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +2S9 CAJ C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +2S9 CAG C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +2S9 CAZ C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +2S9 CAD C(C[6a]C[6a]2)(N) +2S9 NAA N(CC[6a]) +2S9 CAH C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +2S9 CAK C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +2S9 H1 H(C[6a]C[6a]2) +2S9 H2 H(C[6a]C[6a]2) +2S9 H3 H(C[6a]C[6a]2) +2S9 H4 H(C[6a]C[6a]2) +2S9 H5 H(C[5]C[5]2C) +2S9 H6 H(C[5]C[5]2H) +2S9 H7 H(C[5]C[5]2H) +2S9 H8 H(C[5]C[5]2H) +2S9 H9 H(C[5]C[5]2H) +2S9 H10 H(C[5]C[5]2H) +2S9 H11 H(C[5]C[5]2H) +2S9 H12 H(C[5]C[5]2H) +2S9 H13 H(C[5]C[5]2H) +2S9 H14 H(OC) +2S9 H15 H(C[6]C[6]2C) +2S9 H16 H(C[6]C[6]2H) +2S9 H17 H(C[6]C[6]2H) +2S9 H18 H(C[6]C[6]N[6]H) +2S9 H19 H(C[6]C[6]N[6]H) +2S9 H20 H(C[6]C[6]2H) +2S9 H21 H(C[6]C[6]2H) +2S9 H22 H(C[6]C[6]N[6]H) +2S9 H23 H(C[6]C[6]N[6]H) +2S9 H25 H(CN[6]CH) +2S9 H26 H(CN[6]CH) +2S9 H27 H(CCCH) +2S9 H28 H(CCCH) +2S9 H29 H(CCHO) +2S9 H30 H(CCHO) +2S9 H31 H(C[6a]C[6a]2) +2S9 H32 H(C[6a]C[6a]2) +2S9 H33 H(C[6a]C[6a]2) +2S9 H34 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2S9 CAD NAA TRIPLE n 1.149 0.0200 1.149 0.0200 -2S9 CAZ CAD SINGLE n 1.441 0.0112 1.441 0.0112 -2S9 CAG CAZ SINGLE y 1.389 0.0100 1.389 0.0100 -2S9 CAZ CAH DOUBLE y 1.389 0.0100 1.389 0.0100 -2S9 CAJ CAG DOUBLE y 1.379 0.0100 1.379 0.0100 -2S9 CAH CAK SINGLE y 1.379 0.0100 1.379 0.0100 -2S9 CAF CAE DOUBLE y 1.375 0.0128 1.375 0.0128 -2S9 CAE CAI SINGLE y 1.385 0.0100 1.385 0.0100 -2S9 CAY CAF SINGLE y 1.364 0.0125 1.364 0.0125 -2S9 CBA CAJ SINGLE y 1.386 0.0109 1.386 0.0109 -2S9 CBA CAK DOUBLE y 1.386 0.0109 1.386 0.0109 -2S9 OAX CBA SINGLE n 1.369 0.0106 1.369 0.0106 -2S9 CAP OAX SINGLE n 1.432 0.0101 1.432 0.0101 -2S9 CAI CBB DOUBLE y 1.385 0.0108 1.385 0.0108 -2S9 CAT CAW SINGLE n 1.517 0.0100 1.517 0.0100 -2S9 CAW NBE SINGLE n 1.462 0.0143 1.462 0.0143 -2S9 CAY FAC SINGLE n 1.359 0.0106 1.359 0.0106 -2S9 CAL CAY DOUBLE y 1.374 0.0100 1.374 0.0100 -2S9 NBE CAU SINGLE n 1.470 0.0100 1.470 0.0100 -2S9 CAU CAO SINGLE n 1.519 0.0160 1.519 0.0160 -2S9 CAO CAP SINGLE n 1.512 0.0100 1.512 0.0100 -2S9 CBD CAT SINGLE n 1.535 0.0100 1.535 0.0100 -2S9 CAV NBE SINGLE n 1.462 0.0143 1.462 0.0143 -2S9 CAL CBB SINGLE y 1.388 0.0100 1.388 0.0100 -2S9 CBB CBF SINGLE n 1.530 0.0100 1.530 0.0100 -2S9 CBF CBD SINGLE n 1.532 0.0150 1.532 0.0150 -2S9 CBD CAS SINGLE n 1.535 0.0100 1.535 0.0100 -2S9 CAS CAV SINGLE n 1.517 0.0100 1.517 0.0100 -2S9 CBF OAB SINGLE n 1.427 0.0139 1.427 0.0139 -2S9 CBF CBC SINGLE n 1.528 0.0144 1.528 0.0144 -2S9 CBC CAQ SINGLE n 1.554 0.0200 1.554 0.0200 -2S9 CAQ CAM SINGLE n 1.523 0.0200 1.523 0.0200 -2S9 CBC CAR SINGLE n 1.554 0.0200 1.554 0.0200 -2S9 CAN CAR SINGLE n 1.523 0.0200 1.523 0.0200 -2S9 CAM CAN SINGLE n 1.503 0.0200 1.503 0.0200 -2S9 CAL H1 SINGLE n 1.082 0.0130 0.961 0.0200 -2S9 CAF H2 SINGLE n 1.082 0.0130 0.945 0.0200 -2S9 CAE H3 SINGLE n 1.082 0.0130 0.946 0.0200 -2S9 CAI H4 SINGLE n 1.082 0.0130 0.944 0.0174 -2S9 CBC H5 SINGLE n 1.089 0.0100 0.994 0.0200 -2S9 CAQ H6 SINGLE n 1.089 0.0100 0.985 0.0118 -2S9 CAQ H7 SINGLE n 1.089 0.0100 0.985 0.0118 -2S9 CAM H8 SINGLE n 1.089 0.0100 0.982 0.0145 -2S9 CAM H9 SINGLE n 1.089 0.0100 0.982 0.0145 -2S9 CAN H10 SINGLE n 1.089 0.0100 0.982 0.0145 -2S9 CAN H11 SINGLE n 1.089 0.0100 0.982 0.0145 -2S9 CAR H12 SINGLE n 1.089 0.0100 0.985 0.0118 -2S9 CAR H13 SINGLE n 1.089 0.0100 0.985 0.0118 -2S9 OAB H14 SINGLE n 0.970 0.0120 0.848 0.0200 -2S9 CBD H15 SINGLE n 1.089 0.0100 0.992 0.0136 -2S9 CAT H16 SINGLE n 1.089 0.0100 0.978 0.0101 -2S9 CAT H17 SINGLE n 1.089 0.0100 0.978 0.0101 -2S9 CAW H18 SINGLE n 1.089 0.0100 0.973 0.0129 -2S9 CAW H19 SINGLE n 1.089 0.0100 0.973 0.0129 -2S9 CAS H20 SINGLE n 1.089 0.0100 0.978 0.0101 -2S9 CAS H21 SINGLE n 1.089 0.0100 0.978 0.0101 -2S9 CAV H22 SINGLE n 1.089 0.0100 0.973 0.0129 -2S9 CAV H23 SINGLE n 1.089 0.0100 0.973 0.0129 -2S9 CAU H25 SINGLE n 1.089 0.0100 0.977 0.0152 -2S9 CAU H26 SINGLE n 1.089 0.0100 0.977 0.0152 -2S9 CAO H27 SINGLE n 1.089 0.0100 0.982 0.0148 -2S9 CAO H28 SINGLE n 1.089 0.0100 0.982 0.0148 -2S9 CAP H29 SINGLE n 1.089 0.0100 0.979 0.0131 -2S9 CAP H30 SINGLE n 1.089 0.0100 0.979 0.0131 -2S9 CAJ H31 SINGLE n 1.082 0.0130 0.942 0.0129 -2S9 CAG H32 SINGLE n 1.082 0.0130 0.942 0.0184 -2S9 CAH H33 SINGLE n 1.082 0.0130 0.942 0.0184 -2S9 CAK H34 SINGLE n 1.082 0.0130 0.942 0.0129 +2S9 CAD NAA TRIPLE n 1.143 0.0104 1.143 0.0104 +2S9 CAZ CAD SINGLE n 1.440 0.0107 1.440 0.0107 +2S9 CAG CAZ SINGLE y 1.390 0.0100 1.390 0.0100 +2S9 CAZ CAH DOUBLE y 1.390 0.0100 1.390 0.0100 +2S9 CAJ CAG DOUBLE y 1.380 0.0100 1.380 0.0100 +2S9 CAH CAK SINGLE y 1.380 0.0100 1.380 0.0100 +2S9 CAF CAE DOUBLE y 1.377 0.0120 1.377 0.0120 +2S9 CAE CAI SINGLE y 1.383 0.0109 1.383 0.0109 +2S9 CAY CAF SINGLE y 1.361 0.0147 1.361 0.0147 +2S9 CBA CAJ SINGLE y 1.385 0.0121 1.385 0.0121 +2S9 CBA CAK DOUBLE y 1.385 0.0121 1.385 0.0121 +2S9 OAX CBA SINGLE n 1.372 0.0112 1.372 0.0112 +2S9 CAP OAX SINGLE n 1.439 0.0123 1.439 0.0123 +2S9 CAI CBB DOUBLE y 1.392 0.0122 1.392 0.0122 +2S9 CAT CAW SINGLE n 1.519 0.0100 1.519 0.0100 +2S9 CAW NBE SINGLE n 1.468 0.0148 1.468 0.0148 +2S9 CAY FAC SINGLE n 1.357 0.0196 1.357 0.0196 +2S9 CAL CAY DOUBLE y 1.373 0.0108 1.373 0.0108 +2S9 NBE CAU SINGLE n 1.472 0.0176 1.472 0.0176 +2S9 CAU CAO SINGLE n 1.521 0.0110 1.521 0.0110 +2S9 CAO CAP SINGLE n 1.510 0.0108 1.510 0.0108 +2S9 CBD CAT SINGLE n 1.531 0.0122 1.531 0.0122 +2S9 CAV NBE SINGLE n 1.468 0.0148 1.468 0.0148 +2S9 CAL CBB SINGLE y 1.395 0.0134 1.395 0.0134 +2S9 CBB CBF SINGLE n 1.533 0.0118 1.533 0.0118 +2S9 CBF CBD SINGLE n 1.558 0.0100 1.558 0.0100 +2S9 CBD CAS SINGLE n 1.531 0.0122 1.531 0.0122 +2S9 CAS CAV SINGLE n 1.519 0.0100 1.519 0.0100 +2S9 CBF OAB SINGLE n 1.427 0.0152 1.427 0.0152 +2S9 CBF CBC SINGLE n 1.527 0.0161 1.527 0.0161 +2S9 CBC CAQ SINGLE n 1.543 0.0174 1.543 0.0174 +2S9 CAQ CAM SINGLE n 1.524 0.0200 1.524 0.0200 +2S9 CBC CAR SINGLE n 1.543 0.0174 1.543 0.0174 +2S9 CAN CAR SINGLE n 1.524 0.0200 1.524 0.0200 +2S9 CAM CAN SINGLE n 1.510 0.0200 1.510 0.0200 +2S9 CAL H1 SINGLE n 1.085 0.0150 0.951 0.0200 +2S9 CAF H2 SINGLE n 1.085 0.0150 0.943 0.0200 +2S9 CAE H3 SINGLE n 1.085 0.0150 0.945 0.0200 +2S9 CAI H4 SINGLE n 1.085 0.0150 0.944 0.0143 +2S9 CBC H5 SINGLE n 1.092 0.0100 0.990 0.0164 +2S9 CAQ H6 SINGLE n 1.092 0.0100 0.981 0.0138 +2S9 CAQ H7 SINGLE n 1.092 0.0100 0.981 0.0138 +2S9 CAM H8 SINGLE n 1.092 0.0100 0.983 0.0123 +2S9 CAM H9 SINGLE n 1.092 0.0100 0.983 0.0123 +2S9 CAN H10 SINGLE n 1.092 0.0100 0.983 0.0123 +2S9 CAN H11 SINGLE n 1.092 0.0100 0.983 0.0123 +2S9 CAR H12 SINGLE n 1.092 0.0100 0.981 0.0138 +2S9 CAR H13 SINGLE n 1.092 0.0100 0.981 0.0138 +2S9 OAB H14 SINGLE n 0.972 0.0180 0.840 0.0200 +2S9 CBD H15 SINGLE n 1.092 0.0100 0.990 0.0110 +2S9 CAT H16 SINGLE n 1.092 0.0100 0.983 0.0100 +2S9 CAT H17 SINGLE n 1.092 0.0100 0.983 0.0100 +2S9 CAW H18 SINGLE n 1.092 0.0100 0.973 0.0187 +2S9 CAW H19 SINGLE n 1.092 0.0100 0.973 0.0187 +2S9 CAS H20 SINGLE n 1.092 0.0100 0.983 0.0100 +2S9 CAS H21 SINGLE n 1.092 0.0100 0.983 0.0100 +2S9 CAV H22 SINGLE n 1.092 0.0100 0.973 0.0187 +2S9 CAV H23 SINGLE n 1.092 0.0100 0.973 0.0187 +2S9 CAU H25 SINGLE n 1.092 0.0100 0.978 0.0107 +2S9 CAU H26 SINGLE n 1.092 0.0100 0.978 0.0107 +2S9 CAO H27 SINGLE n 1.092 0.0100 0.982 0.0161 +2S9 CAO H28 SINGLE n 1.092 0.0100 0.982 0.0161 +2S9 CAP H29 SINGLE n 1.092 0.0100 0.983 0.0200 +2S9 CAP H30 SINGLE n 1.092 0.0100 0.983 0.0200 +2S9 CAJ H31 SINGLE n 1.085 0.0150 0.943 0.0166 +2S9 CAG H32 SINGLE n 1.085 0.0150 0.942 0.0182 +2S9 CAH H33 SINGLE n 1.085 0.0150 0.942 0.0182 +2S9 CAK H34 SINGLE n 1.085 0.0150 0.943 0.0166 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -171,132 +242,133 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2S9 CAY CAL CBB 119.289 1.50 -2S9 CAY CAL H1 121.033 1.50 -2S9 CBB CAL H1 119.677 1.50 -2S9 CAF CAY FAC 118.475 1.50 -2S9 CAF CAY CAL 123.115 1.50 -2S9 FAC CAY CAL 118.411 1.50 -2S9 CAE CAF CAY 117.754 1.50 -2S9 CAE CAF H2 121.208 1.50 -2S9 CAY CAF H2 121.039 1.50 -2S9 CAF CAE CAI 120.450 1.50 -2S9 CAF CAE H3 119.664 1.50 -2S9 CAI CAE H3 119.887 1.50 -2S9 CAE CAI CBB 120.836 1.50 -2S9 CAE CAI H4 119.758 1.50 -2S9 CBB CAI H4 119.405 1.50 -2S9 CAI CBB CAL 118.556 1.50 -2S9 CAI CBB CBF 120.722 1.71 -2S9 CAL CBB CBF 120.722 1.71 -2S9 CBB CBF CBD 113.109 2.13 -2S9 CBB CBF OAB 109.491 2.06 -2S9 CBB CBF CBC 113.066 2.20 -2S9 CBD CBF OAB 110.483 2.43 -2S9 CBD CBF CBC 113.749 2.62 -2S9 OAB CBF CBC 109.648 2.81 -2S9 CBF CBC CAQ 113.745 2.48 -2S9 CBF CBC CAR 113.745 2.48 -2S9 CBF CBC H5 108.599 1.67 -2S9 CAQ CBC CAR 104.086 2.29 -2S9 CAQ CBC H5 107.926 1.65 -2S9 CAR CBC H5 107.926 1.65 -2S9 CBC CAQ CAM 106.124 1.74 -2S9 CBC CAQ H6 110.504 1.50 -2S9 CBC CAQ H7 110.504 1.50 -2S9 CAM CAQ H6 110.744 1.50 -2S9 CAM CAQ H7 110.744 1.50 -2S9 H6 CAQ H7 108.821 1.50 -2S9 CAQ CAM CAN 106.544 3.00 -2S9 CAQ CAM H8 110.704 1.50 -2S9 CAQ CAM H9 110.704 1.50 -2S9 CAN CAM H8 110.679 1.50 -2S9 CAN CAM H9 110.679 1.50 -2S9 H8 CAM H9 108.634 1.62 -2S9 CAR CAN CAM 106.544 3.00 -2S9 CAR CAN H10 110.704 1.50 -2S9 CAR CAN H11 110.704 1.50 -2S9 CAM CAN H10 110.679 1.50 -2S9 CAM CAN H11 110.679 1.50 -2S9 H10 CAN H11 108.634 1.62 -2S9 CBC CAR CAN 106.124 1.74 -2S9 CBC CAR H12 110.504 1.50 -2S9 CBC CAR H13 110.504 1.50 -2S9 CAN CAR H12 110.744 1.50 -2S9 CAN CAR H13 110.744 1.50 -2S9 H12 CAR H13 108.821 1.50 -2S9 CBF OAB H14 109.469 3.00 -2S9 CAT CBD CBF 111.163 2.25 -2S9 CAT CBD CAS 110.154 1.50 -2S9 CAT CBD H15 107.645 1.50 -2S9 CBF CBD CAS 111.163 2.25 -2S9 CBF CBD H15 107.642 1.65 -2S9 CAS CBD H15 107.645 1.50 -2S9 CAW CAT CBD 111.855 1.50 -2S9 CAW CAT H16 109.101 1.50 -2S9 CAW CAT H17 109.101 1.50 -2S9 CBD CAT H16 109.378 1.50 -2S9 CBD CAT H17 109.378 1.50 -2S9 H16 CAT H17 107.890 1.50 -2S9 CAT CAW NBE 111.082 1.50 -2S9 CAT CAW H18 109.668 1.50 -2S9 CAT CAW H19 109.668 1.50 -2S9 NBE CAW H18 109.353 1.50 -2S9 NBE CAW H19 109.353 1.50 -2S9 H18 CAW H19 108.159 1.50 -2S9 CBD CAS CAV 111.855 1.50 -2S9 CBD CAS H20 109.378 1.50 -2S9 CBD CAS H21 109.378 1.50 -2S9 CAV CAS H20 109.101 1.50 -2S9 CAV CAS H21 109.101 1.50 -2S9 H20 CAS H21 107.890 1.50 -2S9 NBE CAV CAS 111.082 1.50 -2S9 NBE CAV H22 109.353 1.50 -2S9 NBE CAV H23 109.353 1.50 -2S9 CAS CAV H22 109.668 1.50 -2S9 CAS CAV H23 109.668 1.50 -2S9 H22 CAV H23 108.159 1.50 -2S9 CAW NBE CAU 110.653 1.50 -2S9 CAW NBE CAV 109.788 1.50 -2S9 CAU NBE CAV 110.653 1.50 -2S9 NBE CAU CAO 114.142 2.66 -2S9 NBE CAU H25 108.728 1.50 -2S9 NBE CAU H26 108.728 1.50 -2S9 CAO CAU H25 109.033 1.50 -2S9 CAO CAU H26 109.033 1.50 -2S9 H25 CAU H26 107.831 1.50 -2S9 CAU CAO CAP 112.643 1.89 -2S9 CAU CAO H27 109.199 1.59 -2S9 CAU CAO H28 109.199 1.59 -2S9 CAP CAO H27 109.146 1.50 -2S9 CAP CAO H28 109.146 1.50 -2S9 H27 CAO H28 107.514 1.50 -2S9 OAX CAP CAO 106.976 1.50 -2S9 OAX CAP H29 109.943 1.50 -2S9 OAX CAP H30 109.943 1.50 -2S9 CAO CAP H29 110.133 1.50 -2S9 CAO CAP H30 110.133 1.50 -2S9 H29 CAP H30 108.474 1.50 -2S9 CBA OAX CAP 118.103 1.50 -2S9 CAJ CBA CAK 119.919 1.50 -2S9 CAJ CBA OAX 120.040 3.00 -2S9 CAK CBA OAX 120.040 3.00 -2S9 CAG CAJ CBA 119.776 1.50 -2S9 CAG CAJ H31 120.135 1.50 -2S9 CBA CAJ H31 120.098 1.50 -2S9 CAZ CAG CAJ 120.226 1.50 -2S9 CAZ CAG H32 120.278 1.50 -2S9 CAJ CAG H32 119.496 1.50 -2S9 CAD CAZ CAG 119.972 1.50 -2S9 CAD CAZ CAH 119.981 1.50 -2S9 CAG CAZ CAH 120.056 1.50 -2S9 NAA CAD CAZ 177.968 1.50 -2S9 CAZ CAH CAK 120.226 1.50 -2S9 CAZ CAH H33 120.278 1.50 -2S9 CAK CAH H33 119.496 1.50 -2S9 CAH CAK CBA 119.776 1.50 -2S9 CAH CAK H34 120.135 1.50 -2S9 CBA CAK H34 120.098 1.50 +2S9 CAY CAL CBB 119.200 1.50 +2S9 CAY CAL H1 121.056 1.50 +2S9 CBB CAL H1 119.744 1.50 +2S9 CAF CAY FAC 118.524 1.50 +2S9 CAF CAY CAL 123.068 1.50 +2S9 FAC CAY CAL 118.407 1.50 +2S9 CAE CAF CAY 117.834 1.50 +2S9 CAE CAF H2 121.175 1.50 +2S9 CAY CAF H2 120.991 1.50 +2S9 CAF CAE CAI 120.471 1.50 +2S9 CAF CAE H3 119.650 1.50 +2S9 CAI CAE H3 119.879 1.50 +2S9 CAE CAI CBB 120.806 1.50 +2S9 CAE CAI H4 119.770 1.50 +2S9 CBB CAI H4 119.424 1.50 +2S9 CAI CBB CAL 118.620 1.50 +2S9 CAI CBB CBF 120.690 2.98 +2S9 CAL CBB CBF 120.690 2.98 +2S9 CBB CBF CBD 112.131 3.00 +2S9 CBB CBF OAB 109.252 3.00 +2S9 CBB CBF CBC 109.752 1.75 +2S9 CBD CBF OAB 110.226 3.00 +2S9 CBD CBF CBC 114.214 3.00 +2S9 OAB CBF CBC 109.465 3.00 +2S9 CBF CBC CAQ 114.004 1.50 +2S9 CBF CBC CAR 114.004 1.50 +2S9 CBF CBC H5 106.398 3.00 +2S9 CAQ CBC CAR 103.955 2.23 +2S9 CAQ CBC H5 107.813 2.33 +2S9 CAR CBC H5 107.813 2.33 +2S9 CBC CAQ CAM 106.207 3.00 +2S9 CBC CAQ H6 110.492 1.50 +2S9 CBC CAQ H7 110.492 1.50 +2S9 CAM CAQ H6 110.743 1.50 +2S9 CAM CAQ H7 110.743 1.50 +2S9 H6 CAQ H7 108.721 1.84 +2S9 CAQ CAM CAN 106.202 3.00 +2S9 CAQ CAM H8 110.744 1.50 +2S9 CAQ CAM H9 110.744 1.50 +2S9 CAN CAM H8 110.565 1.50 +2S9 CAN CAM H9 110.565 1.50 +2S9 H8 CAM H9 108.604 1.88 +2S9 CAR CAN CAM 106.202 3.00 +2S9 CAR CAN H10 110.744 1.50 +2S9 CAR CAN H11 110.744 1.50 +2S9 CAM CAN H10 110.565 1.50 +2S9 CAM CAN H11 110.565 1.50 +2S9 H10 CAN H11 108.604 1.88 +2S9 CBC CAR CAN 106.207 3.00 +2S9 CBC CAR H12 110.492 1.50 +2S9 CBC CAR H13 110.492 1.50 +2S9 CAN CAR H12 110.743 1.50 +2S9 CAN CAR H13 110.743 1.50 +2S9 H12 CAR H13 108.721 1.84 +2S9 CBF OAB H14 109.372 3.00 +2S9 CAT CBD CBF 112.081 1.50 +2S9 CAT CBD CAS 110.144 1.87 +2S9 CAT CBD H15 106.996 1.50 +2S9 CBF CBD CAS 112.081 1.50 +2S9 CBF CBD H15 107.394 1.50 +2S9 CAS CBD H15 106.996 1.50 +2S9 CAW CAT CBD 111.692 2.09 +2S9 CAW CAT H16 109.170 1.50 +2S9 CAW CAT H17 109.170 1.50 +2S9 CBD CAT H16 109.363 1.50 +2S9 CBD CAT H17 109.363 1.50 +2S9 H16 CAT H17 107.941 1.50 +2S9 CAT CAW NBE 111.230 1.50 +2S9 CAT CAW H18 109.691 1.50 +2S9 CAT CAW H19 109.691 1.50 +2S9 NBE CAW H18 109.222 1.50 +2S9 NBE CAW H19 109.222 1.50 +2S9 H18 CAW H19 108.220 1.50 +2S9 CBD CAS CAV 111.692 2.09 +2S9 CBD CAS H20 109.363 1.50 +2S9 CBD CAS H21 109.363 1.50 +2S9 CAV CAS H20 109.170 1.50 +2S9 CAV CAS H21 109.170 1.50 +2S9 H20 CAS H21 107.941 1.50 +2S9 NBE CAV CAS 111.230 1.50 +2S9 NBE CAV H22 109.222 1.50 +2S9 NBE CAV H23 109.222 1.50 +2S9 CAS CAV H22 109.691 1.50 +2S9 CAS CAV H23 109.691 1.50 +2S9 H22 CAV H23 108.220 1.50 +2S9 CAW NBE CAU 110.659 1.50 +2S9 CAW NBE CAV 110.011 1.67 +2S9 CAU NBE CAV 110.659 1.50 +2S9 NBE CAU CAO 113.103 3.00 +2S9 NBE CAU H25 108.786 1.50 +2S9 NBE CAU H26 108.786 1.50 +2S9 CAO CAU H25 109.159 1.50 +2S9 CAO CAU H26 109.159 1.50 +2S9 H25 CAU H26 107.914 1.50 +2S9 CAU CAO CAP 112.150 2.10 +2S9 CAU CAO H27 109.251 1.50 +2S9 CAU CAO H28 109.251 1.50 +2S9 CAP CAO H27 109.014 1.50 +2S9 CAP CAO H28 109.014 1.50 +2S9 H27 CAO H28 107.727 1.50 +2S9 OAX CAP CAO 106.865 1.50 +2S9 OAX CAP H29 109.949 1.50 +2S9 OAX CAP H30 109.949 1.50 +2S9 CAO CAP H29 110.512 1.50 +2S9 CAO CAP H30 110.512 1.50 +2S9 H29 CAP H30 108.429 1.50 +2S9 CBA OAX CAP 118.039 1.50 +2S9 CAJ CBA CAK 119.928 1.50 +2S9 CAJ CBA OAX 120.036 3.00 +2S9 CAK CBA OAX 120.036 3.00 +2S9 CAG CAJ CBA 119.783 1.50 +2S9 CAG CAJ H31 120.135 1.50 +2S9 CBA CAJ H31 120.087 1.50 +2S9 CAZ CAG CAJ 120.228 1.50 +2S9 CAZ CAG H32 120.260 1.50 +2S9 CAJ CAG H32 119.511 1.50 +2S9 CAD CAZ CAG 119.979 1.50 +2S9 CAD CAZ CAH 119.979 1.50 +2S9 CAG CAZ CAH 120.042 1.50 +2S9 NAA CAD CAZ 180.000 3.00 +2S9 CAZ CAH CAK 120.228 1.50 +2S9 CAZ CAH H33 120.260 1.50 +2S9 CAK CAH H33 119.511 1.50 +2S9 CAH CAK CBA 119.783 1.50 +2S9 CAH CAK H34 120.135 1.50 +2S9 CBA CAK H34 120.087 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -307,39 +379,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2S9 const_sp2_sp2_2 CBB CAL CAY FAC 180.000 5.0 2 -2S9 const_46 CAY CAL CBB CBF 180.000 10.0 2 -2S9 sp3_sp3_19 CAQ CAM CAN CAR 60.000 10.0 3 -2S9 sp3_sp3_28 CAM CAN CAR CBC -60.000 10.0 3 -2S9 sp3_sp3_39 CAW CAT CBD CBF -60.000 10.0 3 -2S9 sp3_sp3_113 CAV CAS CBD CBF -60.000 10.0 3 -2S9 sp3_sp3_46 CBD CAT CAW NBE -60.000 10.0 3 -2S9 sp3_sp3_56 CAT CAW NBE CAU 180.000 10.0 3 -2S9 sp3_sp3_67 CBD CAS CAV NBE 60.000 10.0 3 -2S9 sp3_sp3_62 CAS CAV NBE CAU 60.000 10.0 3 -2S9 sp3_sp3_80 CAO CAU NBE CAW -60.000 10.0 3 -2S9 const_sp2_sp2_6 CAE CAF CAY FAC 180.000 5.0 2 -2S9 sp3_sp3_85 CAP CAO CAU NBE 180.000 10.0 3 -2S9 sp3_sp3_94 CAU CAO CAP OAX 180.000 10.0 3 -2S9 sp3_sp3_76 CAO CAP OAX CBA 180.000 10.0 3 -2S9 sp2_sp2_1 CAJ CBA OAX CAP 180.000 5.0 2 -2S9 const_22 CAG CAJ CBA OAX 180.000 10.0 2 -2S9 const_42 CAH CAK CBA OAX 180.000 10.0 2 -2S9 const_25 CAZ CAG CAJ CBA 0.000 10.0 2 -2S9 const_30 CAJ CAG CAZ CAD 180.000 10.0 2 -2S9 other_tor_1 NAA CAD CAZ CAG 90.000 10.0 1 -2S9 const_34 CAK CAH CAZ CAD 180.000 10.0 2 -2S9 const_37 CAZ CAH CAK CBA 0.000 10.0 2 -2S9 const_sp2_sp2_9 CAI CAE CAF CAY 0.000 5.0 2 -2S9 const_13 CAF CAE CAI CBB 0.000 10.0 2 -2S9 const_18 CAE CAI CBB CBF 180.000 10.0 2 -2S9 sp2_sp3_2 CAI CBB CBF OAB -90.000 10.0 6 -2S9 sp3_sp3_121 CBB CBF OAB H14 180.000 10.0 3 -2S9 sp3_sp3_107 CAT CBD CBF OAB 180.000 10.0 3 -2S9 sp3_sp3_129 CAQ CBC CBF OAB -60.000 10.0 3 -2S9 sp3_sp3_134 CAN CAR CBC CBF -60.000 10.0 3 -2S9 sp3_sp3_3 CAM CAQ CBC CBF -60.000 10.0 3 -2S9 sp3_sp3_10 CAN CAM CAQ CBC -60.000 10.0 3 +2S9 const_0 CBB CAL CAY FAC 180.000 0.0 1 +2S9 const_1 CAY CAL CBB CBF 180.000 0.0 1 +2S9 sp3_sp3_1 CAQ CAM CAN CAR 60.000 10.0 3 +2S9 sp3_sp3_2 CAM CAN CAR CBC -60.000 10.0 3 +2S9 sp3_sp3_3 CAW CAT CBD CBF -60.000 10.0 3 +2S9 sp3_sp3_4 CAV CAS CBD CBF -60.000 10.0 3 +2S9 sp3_sp3_5 CBD CAT CAW NBE -60.000 10.0 3 +2S9 sp3_sp3_6 CAT CAW NBE CAU 180.000 10.0 3 +2S9 sp3_sp3_7 CBD CAS CAV NBE 60.000 10.0 3 +2S9 sp3_sp3_8 CAS CAV NBE CAU 60.000 10.0 3 +2S9 sp3_sp3_9 CAO CAU NBE CAW -60.000 10.0 3 +2S9 const_2 CAE CAF CAY FAC 180.000 0.0 1 +2S9 sp3_sp3_10 CAP CAO CAU NBE 180.000 10.0 3 +2S9 sp3_sp3_11 CAU CAO CAP OAX 180.000 10.0 3 +2S9 sp2_sp3_1 CAO CAP OAX CBA 180.000 20.0 3 +2S9 sp2_sp2_1 CAJ CBA OAX CAP 180.000 5.0 2 +2S9 const_3 CAG CAJ CBA OAX 180.000 0.0 1 +2S9 const_4 CAH CAK CBA OAX 180.000 0.0 1 +2S9 const_5 CAZ CAG CAJ CBA 0.000 0.0 1 +2S9 const_6 CAJ CAG CAZ CAD 180.000 0.0 1 +2S9 const_7 CAK CAH CAZ CAD 180.000 0.0 1 +2S9 const_8 CAZ CAH CAK CBA 0.000 0.0 1 +2S9 const_9 CAI CAE CAF CAY 0.000 0.0 1 +2S9 const_10 CAF CAE CAI CBB 0.000 0.0 1 +2S9 const_11 CAE CAI CBB CBF 180.000 0.0 1 +2S9 sp2_sp3_2 CAI CBB CBF OAB -90.000 20.0 6 +2S9 sp3_sp3_12 CBB CBF OAB H14 180.000 10.0 3 +2S9 sp3_sp3_13 CAT CBD CBF OAB 180.000 10.0 3 +2S9 sp3_sp3_14 CAQ CBC CBF OAB -60.000 10.0 3 +2S9 sp3_sp3_15 CAN CAR CBC CBF -60.000 10.0 3 +2S9 sp3_sp3_16 CAM CAQ CBC CBF -60.000 10.0 3 +2S9 sp3_sp3_17 CAN CAM CAQ CBC -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -348,58 +420,90 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -2S9 chir_1 CBF OAB CBB CBD negative -2S9 chir_2 CBC CBF CAQ CAR both -2S9 chir_3 CBD CBF CAT CAS both -2S9 chir_4 NBE CAU CAW CAV both +2S9 chir_1 CBF OAB CBB CBD negative +2S9 chir_2 CBC CBF CAQ CAR both +2S9 chir_3 CBD CBF CAT CAS both +2S9 chir_4 NBE CAU CAW CAV both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2S9 plan-1 CAE 0.020 -2S9 plan-1 CAF 0.020 -2S9 plan-1 CAI 0.020 -2S9 plan-1 CAL 0.020 -2S9 plan-1 CAY 0.020 -2S9 plan-1 CBB 0.020 -2S9 plan-1 CBF 0.020 -2S9 plan-1 FAC 0.020 -2S9 plan-1 H1 0.020 -2S9 plan-1 H2 0.020 -2S9 plan-1 H3 0.020 -2S9 plan-1 H4 0.020 -2S9 plan-2 CAD 0.020 -2S9 plan-2 CAG 0.020 -2S9 plan-2 CAH 0.020 -2S9 plan-2 CAJ 0.020 -2S9 plan-2 CAK 0.020 -2S9 plan-2 CAZ 0.020 -2S9 plan-2 CBA 0.020 -2S9 plan-2 H31 0.020 -2S9 plan-2 H32 0.020 -2S9 plan-2 H33 0.020 -2S9 plan-2 H34 0.020 -2S9 plan-2 OAX 0.020 +2S9 plan-1 CAE 0.020 +2S9 plan-1 CAF 0.020 +2S9 plan-1 CAI 0.020 +2S9 plan-1 CAL 0.020 +2S9 plan-1 CAY 0.020 +2S9 plan-1 CBB 0.020 +2S9 plan-1 CBF 0.020 +2S9 plan-1 FAC 0.020 +2S9 plan-1 H1 0.020 +2S9 plan-1 H2 0.020 +2S9 plan-1 H3 0.020 +2S9 plan-1 H4 0.020 +2S9 plan-2 CAD 0.020 +2S9 plan-2 CAG 0.020 +2S9 plan-2 CAH 0.020 +2S9 plan-2 CAJ 0.020 +2S9 plan-2 CAK 0.020 +2S9 plan-2 CAZ 0.020 +2S9 plan-2 CBA 0.020 +2S9 plan-2 H31 0.020 +2S9 plan-2 H32 0.020 +2S9 plan-2 H33 0.020 +2S9 plan-2 H34 0.020 +2S9 plan-2 OAX 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2S9 ring-1 CAL YES +2S9 ring-1 CAY YES +2S9 ring-1 CAF YES +2S9 ring-1 CAE YES +2S9 ring-1 CAI YES +2S9 ring-1 CBB YES +2S9 ring-2 CBC NO +2S9 ring-2 CAQ NO +2S9 ring-2 CAM NO +2S9 ring-2 CAN NO +2S9 ring-2 CAR NO +2S9 ring-3 CBD NO +2S9 ring-3 CAT NO +2S9 ring-3 CAW NO +2S9 ring-3 CAS NO +2S9 ring-3 CAV NO +2S9 ring-3 NBE NO +2S9 ring-4 CBA YES +2S9 ring-4 CAJ YES +2S9 ring-4 CAG YES +2S9 ring-4 CAZ YES +2S9 ring-4 CAH YES +2S9 ring-4 CAK YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2S9 SMILES ACDLabs 12.01 Fc1cccc(c1)C(O)(C3CCN(CCCOc2ccc(C#N)cc2)CC3)C4CCCC4 -2S9 InChI InChI 1.03 InChI=1S/C27H33FN2O2/c28-25-8-3-7-24(19-25)27(31,22-5-1-2-6-22)23-13-16-30(17-14-23)15-4-18-32-26-11-9-21(20-29)10-12-26/h3,7-12,19,22-23,31H,1-2,4-6,13-18H2/t27-/m1/s1 -2S9 InChIKey InChI 1.03 FTSMDZBUBLYVKI-HHHXNRCGSA-N -2S9 SMILES_CANONICAL CACTVS 3.385 O[C@](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4cccc(F)c4 -2S9 SMILES CACTVS 3.385 O[C](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4cccc(F)c4 -2S9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(cc(c1)F)[C@@](C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O -2S9 SMILES "OpenEye OEToolkits" 1.7.6 c1cc(cc(c1)F)C(C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O +2S9 SMILES ACDLabs 12.01 "Fc1cccc(c1)C(O)(C3CCN(CCCOc2ccc(C#N)cc2)CC3)C4CCCC4" +2S9 InChI InChI 1.03 "InChI=1S/C27H33FN2O2/c28-25-8-3-7-24(19-25)27(31,22-5-1-2-6-22)23-13-16-30(17-14-23)15-4-18-32-26-11-9-21(20-29)10-12-26/h3,7-12,19,22-23,31H,1-2,4-6,13-18H2/t27-/m1/s1" +2S9 InChIKey InChI 1.03 FTSMDZBUBLYVKI-HHHXNRCGSA-N +2S9 SMILES_CANONICAL CACTVS 3.385 "O[C@](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4cccc(F)c4" +2S9 SMILES CACTVS 3.385 "O[C](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4cccc(F)c4" +2S9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)F)[C@@](C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O" +2S9 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)F)C(C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2S9 acedrg 243 "dictionary generator" -2S9 acedrg_database 11 "data source" -2S9 rdkit 2017.03.2 "Chemoinformatics tool" -2S9 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2S9 acedrg 326 "dictionary generator" +2S9 acedrg_database 12 "data source" +2S9 rdkit 2023.03.3 "Chemoinformatics tool" +2S9 servalcat 0.4.120 'optimization tool' diff --git a/2/2SF.cif b/2/2SF.cif index 1dd714c2f..e505b2c30 100644 --- a/2/2SF.cif +++ b/2/2SF.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,166 +7,237 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2SF 2SF 4-(3-{4-[(R)-amino(cyclopentyl)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile NON-POLYMER 67 31 . -# +2SF 2SF "4-(3-{4-[(R)-amino(cyclopentyl)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile" NON-POLYMER 66 31 . + data_comp_2SF -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2SF CAK C CR16 0 10.679 18.568 14.087 -2SF CAI C CR16 0 10.067 19.365 15.037 -2SF CAY C CR6 0 8.822 19.930 14.778 -2SF CAC C CSP 0 8.185 20.761 15.769 -2SF NAA N NSP 0 7.663 21.498 16.484 -2SF CAJ C CR16 0 8.194 19.690 13.559 -2SF CAL C CR16 0 8.805 18.895 12.608 -2SF CAZ C CR6 0 10.049 18.329 12.870 -2SF OAX O O2 0 10.669 17.538 11.938 -2SF CAP C CH2 0 10.001 16.351 11.491 -2SF CAO C CH2 0 11.037 15.464 10.835 -2SF CAU C CH2 0 11.680 14.491 11.813 -2SF NBD N NT 0 12.697 13.599 11.225 -2SF CAW C CH2 0 13.605 13.073 12.259 -2SF CAT C CH2 0 14.685 12.186 11.664 -2SF CAV C CH2 0 12.072 12.491 10.486 -2SF CAS C CH2 0 13.118 11.618 9.818 -2SF CBC C CH1 0 14.087 11.022 10.854 -2SF CBE C CT 0 15.153 10.029 10.278 -2SF CBB C CH1 0 14.478 8.874 9.480 -2SF CAQ C CH2 0 13.260 8.143 10.119 -2SF CAM C CH2 0 13.013 6.935 9.221 -2SF CAN C CH2 0 14.339 6.603 8.580 -2SF CAR C CH2 0 15.340 7.622 9.111 -2SF NAB N NT3 1 15.993 10.718 9.239 -2SF CBA C CR6 0 16.031 9.455 11.422 -2SF CAG C CR16 0 15.458 8.967 12.598 -2SF CAE C CR16 0 16.235 8.448 13.626 -2SF CAD C CR16 0 17.604 8.399 13.503 -2SF CAF C CR16 0 18.199 8.868 12.355 -2SF CAH C CR16 0 17.423 9.387 11.325 -2SF H1 H H 0 11.522 18.186 14.264 -2SF H2 H H 0 10.499 19.522 15.859 -2SF H3 H H 0 7.351 20.069 13.375 -2SF H4 H H 0 8.379 18.733 11.784 -2SF H5 H H 0 9.300 16.584 10.848 -2SF H6 H H 0 9.587 15.888 12.248 -2SF H7 H H 0 11.736 16.023 10.431 -2SF H8 H H 0 10.609 14.960 10.110 -2SF H9 H H 0 10.978 13.943 12.217 -2SF H10 H H 0 12.092 15.009 12.531 -2SF H12 H H 0 14.024 13.816 12.727 -2SF H13 H H 0 13.088 12.563 12.907 -2SF H14 H H 0 15.239 11.838 12.391 -2SF H15 H H 0 15.257 12.727 11.083 -2SF H16 H H 0 11.472 12.849 9.809 -2SF H17 H H 0 11.544 11.951 11.100 -2SF H18 H H 0 13.615 12.160 9.174 -2SF H19 H H 0 12.666 10.904 9.327 -2SF H20 H H 0 13.524 10.506 11.483 -2SF H21 H H 0 14.157 9.252 8.620 -2SF H22 H H 0 13.464 7.852 11.036 -2SF H23 H H 0 12.470 8.731 10.140 -2SF H24 H H 0 12.342 7.147 8.536 -2SF H25 H H 0 12.686 6.174 9.750 -2SF H26 H H 0 14.272 6.663 7.602 -2SF H27 H H 0 14.617 5.691 8.816 -2SF H28 H H 0 15.806 7.264 9.901 -2SF H29 H H 0 16.006 7.849 8.423 -2SF H30 H H 0 15.469 11.093 8.603 -2SF H31 H H 0 16.539 10.121 8.821 -2SF H32 H H 0 16.494 11.372 9.625 -2SF H33 H H 0 14.524 8.989 12.705 -2SF H34 H H 0 15.821 8.127 14.411 -2SF H35 H H 0 18.132 8.046 14.201 -2SF H36 H H 0 19.138 8.837 12.265 -2SF H37 H H 0 17.855 9.701 10.552 +2SF CAK CAK C CR16 0 10.643 18.920 14.192 +2SF CAI CAI C CR16 0 10.046 19.890 14.971 +2SF CAY CAY C CR6 0 8.734 20.271 14.726 +2SF CAC CAC C CSP 0 8.111 21.284 15.539 +2SF NAA NAA N NSP 0 7.616 22.088 16.183 +2SF CAJ CAJ C CR16 0 8.025 19.671 13.694 +2SF CAL CAL C CR16 0 8.621 18.701 12.914 +2SF CAZ CAZ C CR6 0 9.939 18.316 13.160 +2SF OAX OAX O O 0 10.705 17.376 12.498 +2SF CAP CAP C CH2 0 10.196 16.631 11.369 +2SF CAO CAO C CH2 0 11.299 15.702 10.908 +2SF CAU CAU C CH2 0 11.470 14.452 11.766 +2SF NBD NBD N N30 0 12.504 13.502 11.207 +2SF CAW CAW C CH2 0 13.436 12.984 12.254 +2SF CAT CAT C CH2 0 14.520 12.095 11.656 +2SF CAV CAV C CH2 0 11.894 12.394 10.410 +2SF CAS CAS C CH2 0 12.953 11.493 9.786 +2SF CBC CBC C CH1 0 13.969 10.918 10.809 +2SF CBE CBE C CT 0 15.098 9.913 10.269 +2SF CBB CBB C CH1 0 14.545 8.684 9.424 +2SF CAQ CAQ C CH2 0 13.469 7.722 10.020 +2SF CAM CAM C CH2 0 13.403 6.509 9.094 +2SF CAN CAN C CH2 0 14.708 6.468 8.332 +2SF CAR CAR C CH2 0 15.547 7.643 8.829 +2SF NAB NAB N N32 0 15.881 10.666 9.217 +2SF CBA CBA C CR6 0 16.054 9.383 11.383 +2SF CAG CAG C CR16 0 15.577 8.810 12.574 +2SF CAE CAE C CR16 0 16.437 8.343 13.555 +2SF CAD CAD C CR16 0 17.794 8.432 13.387 +2SF CAF CAF C CR16 0 18.300 8.986 12.240 +2SF CAH CAH C CR16 0 17.449 9.456 11.252 +2SF H1 H1 H H 0 11.535 18.665 14.363 +2SF H2 H2 H H 0 10.536 20.292 15.669 +2SF H3 H3 H H 0 7.134 19.923 13.521 +2SF H4 H4 H H 0 8.128 18.302 12.218 +2SF H5 H5 H H 0 9.395 16.122 11.632 +2SF H6 H6 H H 0 9.946 17.249 10.647 +2SF H7 H7 H H 0 12.146 16.199 10.900 +2SF H8 H8 H H 0 11.112 15.428 9.984 +2SF H9 H9 H H 0 10.609 13.990 11.838 +2SF H10 H10 H H 0 11.731 14.727 12.669 +2SF H12 H12 H H 0 12.932 12.479 12.919 +2SF H13 H13 H H 0 13.860 13.736 12.707 +2SF H14 H14 H H 0 15.107 12.648 11.094 +2SF H15 H15 H H 0 15.066 11.739 12.391 +2SF H16 H16 H H 0 11.312 11.861 10.985 +2SF H17 H17 H H 0 11.344 12.776 9.701 +2SF H18 H18 H H 0 13.440 12.005 9.102 +2SF H19 H19 H H 0 12.495 10.753 9.331 +2SF H20 H20 H H 0 13.437 10.363 11.432 +2SF H21 H21 H H 0 14.106 9.089 8.633 +2SF H22 H22 H H 0 13.714 7.444 10.926 +2SF H23 H23 H H 0 12.597 8.171 10.061 +2SF H24 H24 H H 0 13.284 5.684 9.615 +2SF H25 H25 H H 0 12.646 6.591 8.472 +2SF H26 H26 H H 0 15.174 5.618 8.496 +2SF H27 H27 H H 0 14.543 6.546 7.366 +2SF H28 H28 H H 0 16.052 8.043 8.089 +2SF H29 H29 H H 0 16.184 7.343 9.512 +2SF H30 H30 H H 0 16.329 11.381 9.494 +2SF H31 H31 H H 0 15.470 10.891 8.459 +2SF H33 H33 H H 0 14.646 8.735 12.710 +2SF H34 H34 H H 0 16.086 7.962 14.344 +2SF H35 H35 H H 0 18.377 8.114 14.057 +2SF H36 H36 H H 0 19.234 9.048 12.122 +2SF H37 H37 H H 0 17.825 9.829 10.472 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2SF CAK C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +2SF CAI C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +2SF CAY C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +2SF CAC C(C[6a]C[6a]2)(N) +2SF NAA N(CC[6a]) +2SF CAJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +2SF CAL C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +2SF CAZ C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +2SF OAX O(C[6a]C[6a]2)(CCHH) +2SF CAP C(OC[6a])(CCHH)(H)2 +2SF CAO C(CN[6]HH)(CHHO)(H)2 +2SF CAU C(N[6]C[6]2)(CCHH)(H)2 +2SF NBD N[6](C[6]C[6]HH)2(CCHH){1|C<4>,4|H<1>} +2SF CAW C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{2|C<4>,3|H<1>} +2SF CAT C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +2SF CAV C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{2|C<4>,3|H<1>} +2SF CAS C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +2SF CBC C[6](CC[6a]C[5]N)(C[6]C[6]HH)2(H){1|N<3>,4|H<1>} +2SF CBE C(C[6a]C[6a]2)(C[5]C[5]2H)(C[6]C[6]2H)(NHH) +2SF CBB C[5](CC[6a]C[6]N)(C[5]C[5]HH)2(H){4|H<1>} +2SF CAQ C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>} +2SF CAM C[5](C[5]C[5]HH)2(H)2{1|C<4>,3|H<1>} +2SF CAN C[5](C[5]C[5]HH)2(H)2{1|C<4>,3|H<1>} +2SF CAR C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>} +2SF NAB N(CC[6a]C[5]C[6])(H)2 +2SF CBA C[6a](C[6a]C[6a]H)2(CC[5]C[6]N){1|C<3>,2|H<1>} +2SF CAG C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +2SF CAE C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +2SF CAD C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +2SF CAF C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +2SF CAH C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +2SF H1 H(C[6a]C[6a]2) +2SF H2 H(C[6a]C[6a]2) +2SF H3 H(C[6a]C[6a]2) +2SF H4 H(C[6a]C[6a]2) +2SF H5 H(CCHO) +2SF H6 H(CCHO) +2SF H7 H(CCCH) +2SF H8 H(CCCH) +2SF H9 H(CN[6]CH) +2SF H10 H(CN[6]CH) +2SF H12 H(C[6]C[6]N[6]H) +2SF H13 H(C[6]C[6]N[6]H) +2SF H14 H(C[6]C[6]2H) +2SF H15 H(C[6]C[6]2H) +2SF H16 H(C[6]C[6]N[6]H) +2SF H17 H(C[6]C[6]N[6]H) +2SF H18 H(C[6]C[6]2H) +2SF H19 H(C[6]C[6]2H) +2SF H20 H(C[6]C[6]2C) +2SF H21 H(C[5]C[5]2C) +2SF H22 H(C[5]C[5]2H) +2SF H23 H(C[5]C[5]2H) +2SF H24 H(C[5]C[5]2H) +2SF H25 H(C[5]C[5]2H) +2SF H26 H(C[5]C[5]2H) +2SF H27 H(C[5]C[5]2H) +2SF H28 H(C[5]C[5]2H) +2SF H29 H(C[5]C[5]2H) +2SF H30 H(NCH) +2SF H31 H(NCH) +2SF H33 H(C[6a]C[6a]2) +2SF H34 H(C[6a]C[6a]2) +2SF H35 H(C[6a]C[6a]2) +2SF H36 H(C[6a]C[6a]2) +2SF H37 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2SF CAN CAR SINGLE n 1.523 0.0200 1.523 0.0200 -2SF CAM CAN SINGLE n 1.503 0.0200 1.503 0.0200 -2SF CBB CAR SINGLE n 1.554 0.0200 1.554 0.0200 -2SF CAQ CAM SINGLE n 1.523 0.0200 1.523 0.0200 -2SF CBB CAQ SINGLE n 1.554 0.0200 1.554 0.0200 -2SF CBE CBB SINGLE n 1.529 0.0148 1.529 0.0148 -2SF CBE NAB SINGLE n 1.487 0.0148 1.487 0.0148 -2SF CAV CAS SINGLE n 1.517 0.0100 1.517 0.0100 -2SF CAS CBC SINGLE n 1.535 0.0100 1.535 0.0100 -2SF CBC CBE SINGLE n 1.533 0.0151 1.533 0.0151 -2SF CBE CBA SINGLE n 1.536 0.0100 1.536 0.0100 -2SF NBD CAV SINGLE n 1.462 0.0143 1.462 0.0143 -2SF CAT CBC SINGLE n 1.535 0.0100 1.535 0.0100 -2SF CAP CAO SINGLE n 1.512 0.0100 1.512 0.0100 -2SF CAO CAU SINGLE n 1.519 0.0160 1.519 0.0160 -2SF CBA CAH SINGLE y 1.385 0.0108 1.385 0.0108 -2SF CBA CAG DOUBLE y 1.385 0.0108 1.385 0.0108 -2SF CAF CAH DOUBLE y 1.386 0.0100 1.386 0.0100 -2SF CAU NBD SINGLE n 1.470 0.0100 1.470 0.0100 -2SF NBD CAW SINGLE n 1.462 0.0143 1.462 0.0143 -2SF CAW CAT SINGLE n 1.517 0.0100 1.517 0.0100 -2SF OAX CAP SINGLE n 1.432 0.0101 1.432 0.0101 -2SF CAD CAF SINGLE y 1.374 0.0127 1.374 0.0127 -2SF CAG CAE SINGLE y 1.386 0.0100 1.386 0.0100 -2SF CAZ OAX SINGLE n 1.369 0.0106 1.369 0.0106 -2SF CAL CAZ SINGLE y 1.386 0.0109 1.386 0.0109 -2SF CAK CAZ DOUBLE y 1.386 0.0109 1.386 0.0109 -2SF CAJ CAL DOUBLE y 1.379 0.0100 1.379 0.0100 -2SF CAK CAI SINGLE y 1.379 0.0100 1.379 0.0100 -2SF CAY CAJ SINGLE y 1.389 0.0100 1.389 0.0100 -2SF CAE CAD DOUBLE y 1.374 0.0127 1.374 0.0127 -2SF CAI CAY DOUBLE y 1.389 0.0100 1.389 0.0100 -2SF CAY CAC SINGLE n 1.441 0.0112 1.441 0.0112 -2SF CAC NAA TRIPLE n 1.149 0.0200 1.149 0.0200 -2SF CAK H1 SINGLE n 1.082 0.0130 0.942 0.0129 -2SF CAI H2 SINGLE n 1.082 0.0130 0.942 0.0184 -2SF CAJ H3 SINGLE n 1.082 0.0130 0.942 0.0184 -2SF CAL H4 SINGLE n 1.082 0.0130 0.942 0.0129 -2SF CAP H5 SINGLE n 1.089 0.0100 0.979 0.0131 -2SF CAP H6 SINGLE n 1.089 0.0100 0.979 0.0131 -2SF CAO H7 SINGLE n 1.089 0.0100 0.982 0.0148 -2SF CAO H8 SINGLE n 1.089 0.0100 0.982 0.0148 -2SF CAU H9 SINGLE n 1.089 0.0100 0.977 0.0152 -2SF CAU H10 SINGLE n 1.089 0.0100 0.977 0.0152 -2SF CAW H12 SINGLE n 1.089 0.0100 0.973 0.0129 -2SF CAW H13 SINGLE n 1.089 0.0100 0.973 0.0129 -2SF CAT H14 SINGLE n 1.089 0.0100 0.978 0.0101 -2SF CAT H15 SINGLE n 1.089 0.0100 0.978 0.0101 -2SF CAV H16 SINGLE n 1.089 0.0100 0.973 0.0129 -2SF CAV H17 SINGLE n 1.089 0.0100 0.973 0.0129 -2SF CAS H18 SINGLE n 1.089 0.0100 0.978 0.0101 -2SF CAS H19 SINGLE n 1.089 0.0100 0.978 0.0101 -2SF CBC H20 SINGLE n 1.089 0.0100 0.992 0.0136 -2SF CBB H21 SINGLE n 1.089 0.0100 0.994 0.0200 -2SF CAQ H22 SINGLE n 1.089 0.0100 0.985 0.0118 -2SF CAQ H23 SINGLE n 1.089 0.0100 0.985 0.0118 -2SF CAM H24 SINGLE n 1.089 0.0100 0.982 0.0145 -2SF CAM H25 SINGLE n 1.089 0.0100 0.982 0.0145 -2SF CAN H26 SINGLE n 1.089 0.0100 0.982 0.0145 -2SF CAN H27 SINGLE n 1.089 0.0100 0.982 0.0145 -2SF CAR H28 SINGLE n 1.089 0.0100 0.985 0.0118 -2SF CAR H29 SINGLE n 1.089 0.0100 0.985 0.0118 -2SF NAB H30 SINGLE n 1.036 0.0160 0.911 0.0200 -2SF NAB H31 SINGLE n 1.036 0.0160 0.911 0.0200 -2SF NAB H32 SINGLE n 1.036 0.0160 0.911 0.0200 -2SF CAG H33 SINGLE n 1.082 0.0130 0.944 0.0174 -2SF CAE H34 SINGLE n 1.082 0.0130 0.944 0.0175 -2SF CAD H35 SINGLE n 1.082 0.0130 0.944 0.0161 -2SF CAF H36 SINGLE n 1.082 0.0130 0.944 0.0175 -2SF CAH H37 SINGLE n 1.082 0.0130 0.944 0.0174 +2SF CAN CAR SINGLE n 1.524 0.0200 1.524 0.0200 +2SF CAM CAN SINGLE n 1.510 0.0200 1.510 0.0200 +2SF CBB CAR SINGLE n 1.543 0.0174 1.543 0.0174 +2SF CAQ CAM SINGLE n 1.524 0.0200 1.524 0.0200 +2SF CBB CAQ SINGLE n 1.543 0.0174 1.543 0.0174 +2SF CBE CBB SINGLE n 1.527 0.0161 1.527 0.0161 +2SF CBE NAB SINGLE n 1.465 0.0200 1.465 0.0200 +2SF CAV CAS SINGLE n 1.519 0.0100 1.519 0.0100 +2SF CAS CBC SINGLE n 1.531 0.0122 1.531 0.0122 +2SF CBC CBE SINGLE n 1.532 0.0169 1.532 0.0169 +2SF CBE CBA SINGLE n 1.538 0.0100 1.538 0.0100 +2SF NBD CAV SINGLE n 1.468 0.0148 1.468 0.0148 +2SF CAT CBC SINGLE n 1.531 0.0122 1.531 0.0122 +2SF CAP CAO SINGLE n 1.510 0.0108 1.510 0.0108 +2SF CAO CAU SINGLE n 1.521 0.0110 1.521 0.0110 +2SF CBA CAH SINGLE y 1.392 0.0122 1.392 0.0122 +2SF CBA CAG DOUBLE y 1.392 0.0122 1.392 0.0122 +2SF CAF CAH DOUBLE y 1.386 0.0131 1.386 0.0131 +2SF CAU NBD SINGLE n 1.472 0.0176 1.472 0.0176 +2SF NBD CAW SINGLE n 1.468 0.0148 1.468 0.0148 +2SF CAW CAT SINGLE n 1.519 0.0100 1.519 0.0100 +2SF OAX CAP SINGLE n 1.439 0.0123 1.439 0.0123 +2SF CAD CAF SINGLE y 1.375 0.0155 1.375 0.0155 +2SF CAG CAE SINGLE y 1.386 0.0131 1.386 0.0131 +2SF CAZ OAX SINGLE n 1.372 0.0112 1.372 0.0112 +2SF CAL CAZ SINGLE y 1.385 0.0121 1.385 0.0121 +2SF CAK CAZ DOUBLE y 1.385 0.0121 1.385 0.0121 +2SF CAJ CAL DOUBLE y 1.380 0.0100 1.380 0.0100 +2SF CAK CAI SINGLE y 1.380 0.0100 1.380 0.0100 +2SF CAY CAJ SINGLE y 1.390 0.0100 1.390 0.0100 +2SF CAE CAD DOUBLE y 1.375 0.0155 1.375 0.0155 +2SF CAI CAY DOUBLE y 1.390 0.0100 1.390 0.0100 +2SF CAY CAC SINGLE n 1.440 0.0107 1.440 0.0107 +2SF CAC NAA TRIPLE n 1.143 0.0104 1.143 0.0104 +2SF CAK H1 SINGLE n 1.085 0.0150 0.943 0.0166 +2SF CAI H2 SINGLE n 1.085 0.0150 0.942 0.0182 +2SF CAJ H3 SINGLE n 1.085 0.0150 0.942 0.0182 +2SF CAL H4 SINGLE n 1.085 0.0150 0.943 0.0166 +2SF CAP H5 SINGLE n 1.092 0.0100 0.983 0.0200 +2SF CAP H6 SINGLE n 1.092 0.0100 0.983 0.0200 +2SF CAO H7 SINGLE n 1.092 0.0100 0.982 0.0161 +2SF CAO H8 SINGLE n 1.092 0.0100 0.982 0.0161 +2SF CAU H9 SINGLE n 1.092 0.0100 0.978 0.0107 +2SF CAU H10 SINGLE n 1.092 0.0100 0.978 0.0107 +2SF CAW H12 SINGLE n 1.092 0.0100 0.973 0.0187 +2SF CAW H13 SINGLE n 1.092 0.0100 0.973 0.0187 +2SF CAT H14 SINGLE n 1.092 0.0100 0.983 0.0100 +2SF CAT H15 SINGLE n 1.092 0.0100 0.983 0.0100 +2SF CAV H16 SINGLE n 1.092 0.0100 0.973 0.0187 +2SF CAV H17 SINGLE n 1.092 0.0100 0.973 0.0187 +2SF CAS H18 SINGLE n 1.092 0.0100 0.983 0.0100 +2SF CAS H19 SINGLE n 1.092 0.0100 0.983 0.0100 +2SF CBC H20 SINGLE n 1.092 0.0100 0.990 0.0110 +2SF CBB H21 SINGLE n 1.092 0.0100 0.990 0.0164 +2SF CAQ H22 SINGLE n 1.092 0.0100 0.981 0.0138 +2SF CAQ H23 SINGLE n 1.092 0.0100 0.981 0.0138 +2SF CAM H24 SINGLE n 1.092 0.0100 0.983 0.0123 +2SF CAM H25 SINGLE n 1.092 0.0100 0.983 0.0123 +2SF CAN H26 SINGLE n 1.092 0.0100 0.983 0.0123 +2SF CAN H27 SINGLE n 1.092 0.0100 0.983 0.0123 +2SF CAR H28 SINGLE n 1.092 0.0100 0.981 0.0138 +2SF CAR H29 SINGLE n 1.092 0.0100 0.981 0.0138 +2SF NAB H30 SINGLE n 1.018 0.0520 0.886 0.0200 +2SF NAB H31 SINGLE n 1.018 0.0520 0.886 0.0200 +2SF CAG H33 SINGLE n 1.085 0.0150 0.944 0.0143 +2SF CAE H34 SINGLE n 1.085 0.0150 0.944 0.0180 +2SF CAD H35 SINGLE n 1.085 0.0150 0.944 0.0170 +2SF CAF H36 SINGLE n 1.085 0.0150 0.944 0.0180 +2SF CAH H37 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -175,137 +245,135 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2SF CAZ CAK CAI 119.776 1.50 -2SF CAZ CAK H1 120.098 1.50 -2SF CAI CAK H1 120.135 1.50 -2SF CAK CAI CAY 120.226 1.50 -2SF CAK CAI H2 119.496 1.50 -2SF CAY CAI H2 120.278 1.50 -2SF CAJ CAY CAI 120.047 1.50 -2SF CAJ CAY CAC 119.981 1.50 -2SF CAI CAY CAC 119.981 1.50 -2SF CAY CAC NAA 177.968 1.50 -2SF CAL CAJ CAY 120.226 1.50 -2SF CAL CAJ H3 119.496 1.50 -2SF CAY CAJ H3 120.278 1.50 -2SF CAZ CAL CAJ 119.776 1.50 -2SF CAZ CAL H4 120.098 1.50 -2SF CAJ CAL H4 120.135 1.50 -2SF OAX CAZ CAL 120.040 3.00 -2SF OAX CAZ CAK 120.040 3.00 -2SF CAL CAZ CAK 119.919 1.50 -2SF CAP OAX CAZ 118.103 1.50 -2SF CAO CAP OAX 106.976 1.50 -2SF CAO CAP H5 110.133 1.50 -2SF CAO CAP H6 110.133 1.50 -2SF OAX CAP H5 109.943 1.50 -2SF OAX CAP H6 109.943 1.50 -2SF H5 CAP H6 108.474 1.50 -2SF CAP CAO CAU 112.643 1.89 -2SF CAP CAO H7 109.146 1.50 -2SF CAP CAO H8 109.146 1.50 -2SF CAU CAO H7 109.199 1.59 -2SF CAU CAO H8 109.199 1.59 -2SF H7 CAO H8 107.514 1.50 -2SF CAO CAU NBD 114.142 2.66 -2SF CAO CAU H9 109.033 1.50 -2SF CAO CAU H10 109.033 1.50 -2SF NBD CAU H9 108.728 1.50 -2SF NBD CAU H10 108.728 1.50 -2SF H9 CAU H10 107.831 1.50 -2SF CAV NBD CAU 110.653 1.50 -2SF CAV NBD CAW 109.788 1.50 -2SF CAU NBD CAW 110.653 1.50 -2SF NBD CAW CAT 111.082 1.50 -2SF NBD CAW H12 109.353 1.50 -2SF NBD CAW H13 109.353 1.50 -2SF CAT CAW H12 109.668 1.50 -2SF CAT CAW H13 109.668 1.50 -2SF H12 CAW H13 108.159 1.50 -2SF CBC CAT CAW 111.855 1.50 -2SF CBC CAT H14 109.378 1.50 -2SF CBC CAT H15 109.378 1.50 -2SF CAW CAT H14 109.101 1.50 -2SF CAW CAT H15 109.101 1.50 -2SF H14 CAT H15 107.890 1.50 -2SF CAS CAV NBD 111.082 1.50 -2SF CAS CAV H16 109.668 1.50 -2SF CAS CAV H17 109.668 1.50 -2SF NBD CAV H16 109.353 1.50 -2SF NBD CAV H17 109.353 1.50 -2SF H16 CAV H17 108.159 1.50 -2SF CAV CAS CBC 111.855 1.50 -2SF CAV CAS H18 109.101 1.50 -2SF CAV CAS H19 109.101 1.50 -2SF CBC CAS H18 109.378 1.50 -2SF CBC CAS H19 109.378 1.50 -2SF H18 CAS H19 107.890 1.50 -2SF CAS CBC CBE 113.081 1.50 -2SF CAS CBC CAT 110.154 1.50 -2SF CAS CBC H20 107.645 1.50 -2SF CBE CBC CAT 113.081 1.50 -2SF CBE CBC H20 107.043 1.50 -2SF CAT CBC H20 107.645 1.50 -2SF CBB CBE NAB 113.223 3.00 -2SF CBB CBE CBC 113.749 2.62 -2SF CBB CBE CBA 113.066 2.20 -2SF NAB CBE CBC 113.823 1.83 -2SF NAB CBE CBA 111.783 2.39 -2SF CBC CBE CBA 110.688 1.78 -2SF CAR CBB CAQ 104.086 2.29 -2SF CAR CBB CBE 113.745 2.48 -2SF CAR CBB H21 107.926 1.65 -2SF CAQ CBB CBE 113.745 2.48 -2SF CAQ CBB H21 107.926 1.65 -2SF CBE CBB H21 108.599 1.67 -2SF CAM CAQ CBB 106.124 1.74 -2SF CAM CAQ H22 110.744 1.50 -2SF CAM CAQ H23 110.744 1.50 -2SF CBB CAQ H22 110.504 1.50 -2SF CBB CAQ H23 110.504 1.50 -2SF H22 CAQ H23 108.821 1.50 -2SF CAN CAM CAQ 106.544 3.00 -2SF CAN CAM H24 110.679 1.50 -2SF CAN CAM H25 110.679 1.50 -2SF CAQ CAM H24 110.704 1.50 -2SF CAQ CAM H25 110.704 1.50 -2SF H24 CAM H25 108.634 1.62 -2SF CAR CAN CAM 106.544 3.00 -2SF CAR CAN H26 110.704 1.50 -2SF CAR CAN H27 110.704 1.50 -2SF CAM CAN H26 110.679 1.50 -2SF CAM CAN H27 110.679 1.50 -2SF H26 CAN H27 108.634 1.62 -2SF CAN CAR CBB 106.124 1.74 -2SF CAN CAR H28 110.744 1.50 -2SF CAN CAR H29 110.744 1.50 -2SF CBB CAR H28 110.504 1.50 -2SF CBB CAR H29 110.504 1.50 -2SF H28 CAR H29 108.821 1.50 -2SF CBE NAB H30 109.488 1.50 -2SF CBE NAB H31 109.488 1.50 -2SF CBE NAB H32 109.488 1.50 -2SF H30 NAB H31 108.998 2.65 -2SF H30 NAB H32 108.998 2.65 -2SF H31 NAB H32 108.998 2.65 -2SF CBE CBA CAH 120.737 1.79 -2SF CBE CBA CAG 120.737 1.79 -2SF CAH CBA CAG 118.526 1.50 -2SF CBA CAG CAE 120.806 1.50 -2SF CBA CAG H33 119.421 1.50 -2SF CAE CAG H33 119.774 1.50 -2SF CAG CAE CAD 120.048 1.50 -2SF CAG CAE H34 119.930 1.50 -2SF CAD CAE H34 120.021 1.50 -2SF CAF CAD CAE 119.766 1.50 -2SF CAF CAD H35 120.117 1.50 -2SF CAE CAD H35 120.117 1.50 -2SF CAH CAF CAD 120.048 1.50 -2SF CAH CAF H36 119.930 1.50 -2SF CAD CAF H36 120.021 1.50 -2SF CBA CAH CAF 120.806 1.50 -2SF CBA CAH H37 119.421 1.50 -2SF CAF CAH H37 119.774 1.50 +2SF CAZ CAK CAI 119.783 1.50 +2SF CAZ CAK H1 120.087 1.50 +2SF CAI CAK H1 120.135 1.50 +2SF CAK CAI CAY 120.228 1.50 +2SF CAK CAI H2 119.511 1.50 +2SF CAY CAI H2 120.260 1.50 +2SF CAJ CAY CAI 120.042 1.50 +2SF CAJ CAY CAC 119.979 1.50 +2SF CAI CAY CAC 119.979 1.50 +2SF CAY CAC NAA 180.000 3.00 +2SF CAL CAJ CAY 120.228 1.50 +2SF CAL CAJ H3 119.511 1.50 +2SF CAY CAJ H3 120.260 1.50 +2SF CAZ CAL CAJ 119.783 1.50 +2SF CAZ CAL H4 120.087 1.50 +2SF CAJ CAL H4 120.135 1.50 +2SF OAX CAZ CAL 120.036 3.00 +2SF OAX CAZ CAK 120.036 3.00 +2SF CAL CAZ CAK 119.928 1.50 +2SF CAP OAX CAZ 118.039 1.50 +2SF CAO CAP OAX 106.865 1.50 +2SF CAO CAP H5 110.512 1.50 +2SF CAO CAP H6 110.512 1.50 +2SF OAX CAP H5 109.949 1.50 +2SF OAX CAP H6 109.949 1.50 +2SF H5 CAP H6 108.429 1.50 +2SF CAP CAO CAU 112.150 2.10 +2SF CAP CAO H7 109.014 1.50 +2SF CAP CAO H8 109.014 1.50 +2SF CAU CAO H7 109.251 1.50 +2SF CAU CAO H8 109.251 1.50 +2SF H7 CAO H8 107.727 1.50 +2SF CAO CAU NBD 113.103 3.00 +2SF CAO CAU H9 109.159 1.50 +2SF CAO CAU H10 109.159 1.50 +2SF NBD CAU H9 108.786 1.50 +2SF NBD CAU H10 108.786 1.50 +2SF H9 CAU H10 107.914 1.50 +2SF CAV NBD CAU 110.659 1.50 +2SF CAV NBD CAW 110.011 1.67 +2SF CAU NBD CAW 110.659 1.50 +2SF NBD CAW CAT 111.230 1.50 +2SF NBD CAW H12 109.222 1.50 +2SF NBD CAW H13 109.222 1.50 +2SF CAT CAW H12 109.691 1.50 +2SF CAT CAW H13 109.691 1.50 +2SF H12 CAW H13 108.220 1.50 +2SF CBC CAT CAW 111.692 2.09 +2SF CBC CAT H14 109.363 1.50 +2SF CBC CAT H15 109.363 1.50 +2SF CAW CAT H14 109.170 1.50 +2SF CAW CAT H15 109.170 1.50 +2SF H14 CAT H15 107.941 1.50 +2SF CAS CAV NBD 111.230 1.50 +2SF CAS CAV H16 109.691 1.50 +2SF CAS CAV H17 109.691 1.50 +2SF NBD CAV H16 109.222 1.50 +2SF NBD CAV H17 109.222 1.50 +2SF H16 CAV H17 108.220 1.50 +2SF CAV CAS CBC 111.692 2.09 +2SF CAV CAS H18 109.170 1.50 +2SF CAV CAS H19 109.170 1.50 +2SF CBC CAS H18 109.363 1.50 +2SF CBC CAS H19 109.363 1.50 +2SF H18 CAS H19 107.941 1.50 +2SF CAS CBC CBE 111.156 3.00 +2SF CAS CBC CAT 110.144 1.87 +2SF CAS CBC H20 106.996 1.50 +2SF CBE CBC CAT 111.156 3.00 +2SF CBE CBC H20 107.605 3.00 +2SF CAT CBC H20 106.996 1.50 +2SF CBB CBE NAB 110.715 3.00 +2SF CBB CBE CBC 114.214 3.00 +2SF CBB CBE CBA 112.943 3.00 +2SF NAB CBE CBC 111.880 3.00 +2SF NAB CBE CBA 112.385 3.00 +2SF CBC CBE CBA 113.285 3.00 +2SF CAR CBB CAQ 103.955 2.23 +2SF CAR CBB CBE 113.530 3.00 +2SF CAR CBB H21 107.813 2.33 +2SF CAQ CBB CBE 113.530 3.00 +2SF CAQ CBB H21 107.813 2.33 +2SF CBE CBB H21 108.531 2.84 +2SF CAM CAQ CBB 106.207 3.00 +2SF CAM CAQ H22 110.743 1.50 +2SF CAM CAQ H23 110.743 1.50 +2SF CBB CAQ H22 110.492 1.50 +2SF CBB CAQ H23 110.492 1.50 +2SF H22 CAQ H23 108.721 1.84 +2SF CAN CAM CAQ 106.202 3.00 +2SF CAN CAM H24 110.565 1.50 +2SF CAN CAM H25 110.565 1.50 +2SF CAQ CAM H24 110.744 1.50 +2SF CAQ CAM H25 110.744 1.50 +2SF H24 CAM H25 108.604 1.88 +2SF CAR CAN CAM 106.202 3.00 +2SF CAR CAN H26 110.744 1.50 +2SF CAR CAN H27 110.744 1.50 +2SF CAM CAN H26 110.565 1.50 +2SF CAM CAN H27 110.565 1.50 +2SF H26 CAN H27 108.604 1.88 +2SF CAN CAR CBB 106.207 3.00 +2SF CAN CAR H28 110.743 1.50 +2SF CAN CAR H29 110.743 1.50 +2SF CBB CAR H28 110.492 1.50 +2SF CBB CAR H29 110.492 1.50 +2SF H28 CAR H29 108.721 1.84 +2SF CBE NAB H30 111.478 3.00 +2SF CBE NAB H31 111.478 3.00 +2SF H30 NAB H31 107.839 3.00 +2SF CBE CBA CAH 120.710 2.33 +2SF CBE CBA CAG 120.710 2.33 +2SF CAH CBA CAG 118.580 1.50 +2SF CBA CAG CAE 120.767 1.50 +2SF CBA CAG H33 119.444 1.50 +2SF CAE CAG H33 119.789 1.50 +2SF CAG CAE CAD 120.065 1.50 +2SF CAG CAE H34 119.913 1.50 +2SF CAD CAE H34 120.023 1.50 +2SF CAF CAD CAE 119.757 1.50 +2SF CAF CAD H35 120.122 1.50 +2SF CAE CAD H35 120.122 1.50 +2SF CAH CAF CAD 120.065 1.50 +2SF CAH CAF H36 119.913 1.50 +2SF CAD CAF H36 120.023 1.50 +2SF CBA CAH CAF 120.767 1.50 +2SF CBA CAH H37 119.444 1.50 +2SF CAF CAH H37 119.789 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -316,39 +384,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2SF const_45 CAY CAI CAK CAZ 0.000 10.0 2 -2SF const_22 CAI CAK CAZ OAX 180.000 10.0 2 -2SF sp3_sp3_124 CAP CAO CAU NBD 180.000 10.0 3 -2SF sp3_sp3_134 CAO CAU NBD CAV -60.000 10.0 3 -2SF sp3_sp3_140 CAT CAW NBD CAU -60.000 10.0 3 -2SF sp3_sp3_38 CAS CAV NBD CAU 180.000 10.0 3 -2SF sp3_sp3_70 CBC CAT CAW NBD 60.000 10.0 3 -2SF sp3_sp3_62 CAW CAT CBC CBE 60.000 10.0 3 -2SF sp3_sp3_43 CBC CAS CAV NBD -60.000 10.0 3 -2SF sp3_sp3_54 CAV CAS CBC CBE -60.000 10.0 3 -2SF sp3_sp3_110 CAS CBC CBE NAB 180.000 10.0 3 -2SF sp3_sp3_91 CAR CBB CBE NAB 60.000 10.0 3 -2SF sp3_sp3_97 CBB CBE NAB H30 180.000 10.0 3 -2SF sp2_sp3_2 CAH CBA CBE NAB -90.000 10.0 6 -2SF sp3_sp3_80 CAM CAQ CBB CBE -60.000 10.0 3 -2SF sp3_sp3_3 CAN CAR CBB CBE -60.000 10.0 3 -2SF const_38 CAK CAI CAY CAC 180.000 10.0 2 -2SF sp3_sp3_28 CAN CAM CAQ CBB -60.000 10.0 3 -2SF sp3_sp3_19 CAQ CAM CAN CAR 60.000 10.0 3 -2SF sp3_sp3_10 CAM CAN CAR CBB -60.000 10.0 3 -2SF const_42 CAE CAG CBA CBE 180.000 10.0 2 -2SF const_sp2_sp2_2 CAF CAH CBA CBE 180.000 5.0 2 -2SF const_17 CAD CAE CAG CBA 0.000 10.0 2 -2SF const_13 CAF CAD CAE CAG 0.000 10.0 2 -2SF const_sp2_sp2_9 CAE CAD CAF CAH 0.000 5.0 2 -2SF const_sp2_sp2_5 CAD CAF CAH CBA 0.000 5.0 2 -2SF other_tor_1 NAA CAC CAY CAJ 90.000 10.0 1 -2SF const_34 CAL CAJ CAY CAC 180.000 10.0 2 -2SF const_29 CAY CAJ CAL CAZ 0.000 10.0 2 -2SF const_26 CAJ CAL CAZ OAX 180.000 10.0 2 -2SF sp2_sp2_1 CAL CAZ OAX CAP 180.000 5.0 2 -2SF sp3_sp3_145 CAO CAP OAX CAZ 180.000 10.0 3 -2SF sp3_sp3_115 CAU CAO CAP OAX 180.000 10.0 3 +2SF const_0 CAY CAI CAK CAZ 0.000 0.0 1 +2SF const_1 CAI CAK CAZ OAX 180.000 0.0 1 +2SF sp3_sp3_1 CAP CAO CAU NBD 180.000 10.0 3 +2SF sp3_sp3_2 CAO CAU NBD CAV -60.000 10.0 3 +2SF sp3_sp3_3 CAT CAW NBD CAU -60.000 10.0 3 +2SF sp3_sp3_4 CAS CAV NBD CAU 180.000 10.0 3 +2SF sp3_sp3_5 CBC CAT CAW NBD 60.000 10.0 3 +2SF sp3_sp3_6 CAW CAT CBC CBE 60.000 10.0 3 +2SF sp3_sp3_7 CBC CAS CAV NBD -60.000 10.0 3 +2SF sp3_sp3_8 CAV CAS CBC CBE -60.000 10.0 3 +2SF sp3_sp3_9 CAS CBC CBE NAB 180.000 10.0 3 +2SF sp3_sp3_10 CAR CBB CBE NAB 60.000 10.0 3 +2SF sp3_sp3_11 CBB CBE NAB H30 180.000 10.0 3 +2SF sp2_sp3_1 CAH CBA CBE NAB -90.000 20.0 6 +2SF sp3_sp3_12 CAM CAQ CBB CBE -60.000 10.0 3 +2SF sp3_sp3_13 CAN CAR CBB CBE -60.000 10.0 3 +2SF const_2 CAK CAI CAY CAC 180.000 0.0 1 +2SF sp3_sp3_14 CAN CAM CAQ CBB -60.000 10.0 3 +2SF sp3_sp3_15 CAQ CAM CAN CAR 60.000 10.0 3 +2SF sp3_sp3_16 CAM CAN CAR CBB -60.000 10.0 3 +2SF const_3 CAE CAG CBA CBE 180.000 0.0 1 +2SF const_4 CAF CAH CBA CBE 180.000 0.0 1 +2SF const_5 CAD CAE CAG CBA 0.000 0.0 1 +2SF const_6 CAF CAD CAE CAG 0.000 0.0 1 +2SF const_7 CAE CAD CAF CAH 0.000 0.0 1 +2SF const_8 CAD CAF CAH CBA 0.000 0.0 1 +2SF const_9 CAL CAJ CAY CAC 180.000 0.0 1 +2SF const_10 CAY CAJ CAL CAZ 0.000 0.0 1 +2SF const_11 CAJ CAL CAZ OAX 180.000 0.0 1 +2SF sp2_sp2_1 CAL CAZ OAX CAP 180.000 5.0 2 +2SF sp2_sp3_2 CAO CAP OAX CAZ 180.000 20.0 3 +2SF sp3_sp3_17 CAU CAO CAP OAX 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -357,58 +425,90 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -2SF chir_1 NBD CAU CAV CAW both -2SF chir_2 CBC CBE CAS CAT both -2SF chir_3 CBE NAB CBA CBC negative -2SF chir_4 CBB CBE CAR CAQ both +2SF chir_1 CBE NAB CBA CBC negative +2SF chir_2 NBD CAU CAV CAW both +2SF chir_3 CBC CBE CAS CAT both +2SF chir_4 CBB CBE CAR CAQ both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2SF plan-1 CAC 0.020 -2SF plan-1 CAI 0.020 -2SF plan-1 CAJ 0.020 -2SF plan-1 CAK 0.020 -2SF plan-1 CAL 0.020 -2SF plan-1 CAY 0.020 -2SF plan-1 CAZ 0.020 -2SF plan-1 H1 0.020 -2SF plan-1 H2 0.020 -2SF plan-1 H3 0.020 -2SF plan-1 H4 0.020 -2SF plan-1 OAX 0.020 -2SF plan-2 CAD 0.020 -2SF plan-2 CAE 0.020 -2SF plan-2 CAF 0.020 -2SF plan-2 CAG 0.020 -2SF plan-2 CAH 0.020 -2SF plan-2 CBA 0.020 -2SF plan-2 CBE 0.020 -2SF plan-2 H33 0.020 -2SF plan-2 H34 0.020 -2SF plan-2 H35 0.020 -2SF plan-2 H36 0.020 -2SF plan-2 H37 0.020 +2SF plan-1 CAC 0.020 +2SF plan-1 CAI 0.020 +2SF plan-1 CAJ 0.020 +2SF plan-1 CAK 0.020 +2SF plan-1 CAL 0.020 +2SF plan-1 CAY 0.020 +2SF plan-1 CAZ 0.020 +2SF plan-1 H1 0.020 +2SF plan-1 H2 0.020 +2SF plan-1 H3 0.020 +2SF plan-1 H4 0.020 +2SF plan-1 OAX 0.020 +2SF plan-2 CAD 0.020 +2SF plan-2 CAE 0.020 +2SF plan-2 CAF 0.020 +2SF plan-2 CAG 0.020 +2SF plan-2 CAH 0.020 +2SF plan-2 CBA 0.020 +2SF plan-2 CBE 0.020 +2SF plan-2 H33 0.020 +2SF plan-2 H34 0.020 +2SF plan-2 H35 0.020 +2SF plan-2 H36 0.020 +2SF plan-2 H37 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2SF ring-1 CAK YES +2SF ring-1 CAI YES +2SF ring-1 CAY YES +2SF ring-1 CAJ YES +2SF ring-1 CAL YES +2SF ring-1 CAZ YES +2SF ring-2 NBD NO +2SF ring-2 CAW NO +2SF ring-2 CAT NO +2SF ring-2 CAV NO +2SF ring-2 CAS NO +2SF ring-2 CBC NO +2SF ring-3 CBB NO +2SF ring-3 CAQ NO +2SF ring-3 CAM NO +2SF ring-3 CAN NO +2SF ring-3 CAR NO +2SF ring-4 CBA YES +2SF ring-4 CAG YES +2SF ring-4 CAE YES +2SF ring-4 CAD YES +2SF ring-4 CAF YES +2SF ring-4 CAH YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2SF SMILES ACDLabs 12.01 N#Cc4ccc(OCCCN1CCC(CC1)C(c2ccccc2)(N)C3CCCC3)cc4 -2SF InChI InChI 1.03 InChI=1S/C27H35N3O/c28-21-22-11-13-26(14-12-22)31-20-6-17-30-18-15-25(16-19-30)27(29,24-9-4-5-10-24)23-7-2-1-3-8-23/h1-3,7-8,11-14,24-25H,4-6,9-10,15-20,29H2/t27-/m1/s1 -2SF InChIKey InChI 1.03 AUWUGRCKTQSGJY-HHHXNRCGSA-N -2SF SMILES_CANONICAL CACTVS 3.385 N[C@](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccc4 -2SF SMILES CACTVS 3.385 N[C](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccc4 -2SF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1ccc(cc1)[C@@](C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)N -2SF SMILES "OpenEye OEToolkits" 1.7.6 c1ccc(cc1)C(C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)N +2SF SMILES ACDLabs 12.01 "N#Cc4ccc(OCCCN1CCC(CC1)C(c2ccccc2)(N)C3CCCC3)cc4" +2SF InChI InChI 1.03 "InChI=1S/C27H35N3O/c28-21-22-11-13-26(14-12-22)31-20-6-17-30-18-15-25(16-19-30)27(29,24-9-4-5-10-24)23-7-2-1-3-8-23/h1-3,7-8,11-14,24-25H,4-6,9-10,15-20,29H2/t27-/m1/s1" +2SF InChIKey InChI 1.03 AUWUGRCKTQSGJY-HHHXNRCGSA-N +2SF SMILES_CANONICAL CACTVS 3.385 "N[C@](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccc4" +2SF SMILES CACTVS 3.385 "N[C](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccc4" +2SF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)[C@@](C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)N" +2SF SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2SF acedrg 243 "dictionary generator" -2SF acedrg_database 11 "data source" -2SF rdkit 2017.03.2 "Chemoinformatics tool" -2SF refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2SF acedrg 326 "dictionary generator" +2SF acedrg_database 12 "data source" +2SF rdkit 2023.03.3 "Chemoinformatics tool" +2SF servalcat 0.4.120 'optimization tool' diff --git a/2/2SZ.cif b/2/2SZ.cif index b81f99ba9..2d7940894 100644 --- a/2/2SZ.cif +++ b/2/2SZ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,174 +7,251 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2SZ 2SZ 6-(1H-benzimidazol-1-yl)-N-hydroxy-5-[4-({6-[(4-methylpiperazin-1-yl)methyl]pyridin-3-yl}ethynyl)phenyl]pyridine-3-carboxamide NON-POLYMER 70 41 . -# +2SZ 2SZ "6-(1H-benzimidazol-1-yl)-N-hydroxy-5-[4-({6-[(4-methylpiperazin-1-yl)methyl]pyridin-3-yl}ethynyl)phenyl]pyridine-3-carboxamide" NON-POLYMER 70 41 . + data_comp_2SZ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2SZ C1 C CH3 0 -4.242 6.610 31.643 -2SZ N2 N NT 0 -4.300 7.856 30.879 -2SZ C3 C CH2 0 -3.635 7.704 29.590 -2SZ C4 C CH2 0 -3.704 8.987 28.795 -2SZ N5 N NT 0 -3.088 10.093 29.535 -2SZ C6 C CH2 0 -3.743 10.239 30.840 -2SZ C7 C CH2 0 -3.681 8.948 31.623 -2SZ C8 C CH2 0 -3.120 11.347 28.770 -2SZ C9 C CR6 0 -2.051 11.421 27.708 -2SZ C10 C CR16 0 -2.356 11.318 26.362 -2SZ C11 C CR16 0 -1.332 11.393 25.434 -2SZ C12 C CR6 0 -0.019 11.571 25.860 -2SZ C13 C CR16 0 0.193 11.664 27.239 -2SZ N14 N NRD6 0 -0.790 11.592 28.142 -2SZ C15 C CSP 0 1.082 11.656 24.944 -2SZ C16 C CSP 0 1.944 11.760 24.119 -2SZ C17 C CR6 0 2.922 11.893 23.074 -2SZ C18 C CR16 0 4.271 12.113 23.376 -2SZ C19 C CR16 0 5.208 12.241 22.366 -2SZ C20 C CR6 0 4.842 12.155 21.022 -2SZ C21 C CR16 0 3.496 11.935 20.726 -2SZ C22 C CR16 0 2.550 11.806 21.729 -2SZ C23 C CR6 0 5.852 12.292 19.938 -2SZ C24 C CR16 0 5.843 13.423 19.124 -2SZ C25 C CR6 0 6.781 13.562 18.108 -2SZ C26 C CR16 0 7.705 12.537 17.949 -2SZ N27 N NRD6 0 7.731 11.440 18.722 -2SZ C28 C CR6 0 6.824 11.308 19.701 -2SZ N29 N NT 0 6.898 10.121 20.493 -2SZ C30 C CR15 0 6.068 9.036 20.428 -2SZ N31 N NRD5 0 6.387 8.095 21.281 -2SZ C32 C CR56 0 7.508 8.574 21.965 -2SZ C33 C CR56 0 7.846 9.843 21.485 -2SZ C34 C CR16 0 8.923 10.574 21.977 -2SZ C35 C CR16 0 9.662 9.977 22.985 -2SZ C36 C CR16 0 9.338 8.707 23.477 -2SZ C37 C CR16 0 8.269 7.990 22.982 -2SZ C38 C C 0 6.790 14.768 17.222 -2SZ O39 O O 0 5.798 15.080 16.550 -2SZ N40 N NH1 0 7.920 15.464 17.213 -2SZ O41 O OH1 0 8.043 16.604 16.427 -2SZ H1 H H 0 -4.701 6.728 32.495 -2SZ H2 H H 0 -3.311 6.371 31.806 -2SZ H3 H H 0 -4.676 5.898 31.137 -2SZ H5 H H 0 -2.699 7.459 29.733 -2SZ H6 H H 0 -4.064 6.984 29.085 -2SZ H7 H H 0 -4.640 9.201 28.606 -2SZ H8 H H 0 -3.243 8.863 27.941 -2SZ H10 H H 0 -4.677 10.496 30.708 -2SZ H11 H H 0 -3.302 10.947 31.351 -2SZ H12 H H 0 -2.748 8.725 31.810 -2SZ H13 H H 0 -4.144 9.063 32.477 -2SZ H14 H H 0 -2.999 12.106 29.381 -2SZ H15 H H 0 -3.999 11.445 28.342 -2SZ H16 H H 0 -3.249 11.198 26.079 -2SZ H17 H H 0 -1.526 11.325 24.515 -2SZ H18 H H 0 1.085 11.786 27.551 -2SZ H19 H H 0 4.544 12.175 24.275 -2SZ H20 H H 0 6.118 12.390 22.591 -2SZ H21 H H 0 3.223 11.873 19.819 -2SZ H22 H H 0 1.649 11.658 21.502 -2SZ H23 H H 0 5.198 14.097 19.265 -2SZ H24 H H 0 8.344 12.614 17.271 -2SZ H25 H H 0 5.341 8.963 19.840 -2SZ H26 H H 0 9.139 11.428 21.645 -2SZ H27 H H 0 10.399 10.437 23.347 -2SZ H28 H H 0 9.862 8.333 24.161 -2SZ H29 H H 0 8.055 7.138 23.316 -2SZ H30 H H 0 8.640 15.265 17.682 -2SZ H31 H H 0 8.200 16.336 15.617 +2SZ C1 C1 C CH3 0 -4.157 6.484 31.518 +2SZ N2 N2 N N30 0 -4.260 7.798 30.843 +2SZ C3 C3 C CH2 0 -3.774 7.755 29.425 +2SZ C4 C4 C CH2 0 -3.924 9.108 28.758 +2SZ N5 N5 N N30 0 -3.239 10.166 29.533 +2SZ C6 C6 C CH2 0 -3.753 10.229 30.919 +2SZ C7 C7 C CH2 0 -3.596 8.894 31.620 +2SZ C8 C8 C CH2 0 -3.282 11.484 28.857 +2SZ C9 C9 C CR6 0 -2.255 11.626 27.747 +2SZ C10 C10 C CR16 0 -2.637 11.769 26.421 +2SZ C11 C11 C CR16 0 -1.664 11.896 25.449 +2SZ C12 C12 C CR6 0 -0.323 11.881 25.812 +2SZ C13 C13 C CR16 0 -0.034 11.731 27.167 +2SZ N14 N14 N N20 0 -0.968 11.608 28.121 +2SZ C15 C15 C CSP 0 0.733 12.004 24.850 +2SZ C16 C16 C CSP 0 1.610 12.080 24.041 +2SZ C17 C17 C CR6 0 2.653 12.137 23.055 +2SZ C18 C18 C CR16 0 3.986 11.973 23.414 +2SZ C19 C19 C CR16 0 4.985 12.039 22.462 +2SZ C20 C20 C CR6 0 4.698 12.185 21.103 +2SZ C21 C21 C CR16 0 3.359 12.412 20.768 +2SZ C22 C22 C CR16 0 2.354 12.344 21.713 +2SZ C23 C23 C CR6 0 5.836 12.290 20.131 +2SZ C24 C24 C CR16 0 5.775 13.309 19.180 +2SZ C25 C25 C CR6 0 6.771 13.499 18.226 +2SZ C26 C26 C CR16 0 7.803 12.571 18.221 +2SZ N27 N27 N N20 0 7.896 11.562 19.087 +2SZ C28 C28 C CR6 0 6.922 11.354 19.995 +2SZ N29 N29 N NH0 0 7.139 10.239 20.866 +2SZ C30 C30 C CR15 0 6.196 9.340 21.323 +2SZ N31 N31 N N20 0 6.685 8.435 22.126 +2SZ C32 C32 C CR56 0 8.033 8.761 22.263 +2SZ C33 C33 C CR56 0 8.339 9.887 21.493 +2SZ C34 C34 C CR16 0 9.619 10.429 21.448 +2SZ C35 C35 C CR16 0 10.585 9.799 22.208 +2SZ C36 C36 C CR16 0 10.290 8.676 22.981 +2SZ C37 C37 C CR16 0 9.025 8.140 23.019 +2SZ C38 C38 C C 0 6.649 14.662 17.275 +2SZ O39 O39 O O 0 5.687 15.439 17.361 +2SZ N40 N40 N NH1 0 7.577 14.853 16.343 +2SZ O41 O41 O OH1 0 7.470 15.926 15.463 +2SZ H1 H1 H H 0 -4.672 5.814 31.017 +2SZ H2 H2 H H 0 -4.522 6.549 32.428 +2SZ H3 H3 H H 0 -3.216 6.202 31.565 +2SZ H5 H5 H H 0 -2.835 7.488 29.403 +2SZ H6 H6 H H 0 -4.287 7.094 28.923 +2SZ H7 H7 H H 0 -4.873 9.319 28.670 +2SZ H8 H8 H H 0 -3.544 9.058 27.860 +2SZ H10 H10 H H 0 -4.695 10.482 30.915 +2SZ H11 H11 H H 0 -3.262 10.905 31.422 +2SZ H12 H12 H H 0 -2.646 8.698 31.728 +2SZ H13 H13 H H 0 -3.995 8.954 32.509 +2SZ H14 H14 H H 0 -4.182 11.635 28.487 +2SZ H15 H15 H H 0 -3.113 12.196 29.513 +2SZ H16 H16 H H 0 -3.539 11.779 26.188 +2SZ H17 H17 H H 0 -1.909 11.993 24.543 +2SZ H18 H18 H H 0 0.876 11.718 27.432 +2SZ H19 H19 H H 0 4.213 11.829 24.318 +2SZ H20 H20 H H 0 5.885 11.911 22.731 +2SZ H21 H21 H H 0 3.121 12.536 19.859 +2SZ H22 H22 H H 0 1.456 12.456 21.446 +2SZ H23 H23 H H 0 5.068 13.932 19.228 +2SZ H24 H24 H H 0 8.483 12.659 17.587 +2SZ H25 H25 H H 0 5.299 9.350 21.046 +2SZ H26 H26 H H 0 9.822 11.186 20.929 +2SZ H27 H27 H H 0 11.463 10.138 22.204 +2SZ H28 H28 H H 0 10.974 8.274 23.486 +2SZ H29 H29 H H 0 8.831 7.385 23.544 +2SZ H30 H30 H H 0 8.290 14.367 16.197 +2SZ H31 H31 H H 0 6.908 15.682 14.845 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2SZ C1 C(N[6]C[6]2)(H)3 +2SZ N2 N[6](C[6]C[6]HH)2(CH3){1|N<3>,4|H<1>} +2SZ C3 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +2SZ C4 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +2SZ N5 N[6](C[6]C[6]HH)2(CC[6a]HH){1|N<3>,4|H<1>} +2SZ C6 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +2SZ C7 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +2SZ C8 C(C[6a]C[6a]N[6a])(N[6]C[6]2)(H)2 +2SZ C9 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CN[6]HH){1|C<3>,2|H<1>} +2SZ C10 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<2>,1|C<3>} +2SZ C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>} +2SZ C12 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CC){1|C<3>,1|H<1>} +2SZ C13 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +2SZ N14 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +2SZ C15 C(C[6a]C[6a]2)(CC[6a]) +2SZ C16 C(C[6a]C[6a]2)(CC[6a]) +2SZ C17 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +2SZ C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +2SZ C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +2SZ C20 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|N<2>,1|N<3>,2|C<3>,3|H<1>} +2SZ C21 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +2SZ C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +2SZ C23 C[6a](C[6a]N[5a]N[6a])(C[6a]C[6a]2)(C[6a]C[6a]H){2|H<1>,6|C<3>} +2SZ C24 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +2SZ C25 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CNO){2|C<3>} +2SZ C26 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +2SZ N27 N[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H){5|C<3>} +2SZ C28 C[6a](N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(N[6a]C[6a]){1|N<2>,3|H<1>,5|C<3>} +2SZ N29 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]N[5a]H){1|H<1>,5|C<3>} +2SZ C30 C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(H){1|N<2>,3|C<3>} +2SZ N31 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,3|C<3>} +2SZ C32 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,3|H<1>} +2SZ C33 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,3|H<1>} +2SZ C34 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +2SZ C35 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +2SZ C36 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +2SZ C37 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>} +2SZ C38 C(C[6a]C[6a]2)(NHO)(O) +2SZ O39 O(CC[6a]N) +2SZ N40 N(CC[6a]O)(OH)(H) +2SZ O41 O(NCH)(H) +2SZ H1 H(CN[6]HH) +2SZ H2 H(CN[6]HH) +2SZ H3 H(CN[6]HH) +2SZ H5 H(C[6]C[6]N[6]H) +2SZ H6 H(C[6]C[6]N[6]H) +2SZ H7 H(C[6]C[6]N[6]H) +2SZ H8 H(C[6]C[6]N[6]H) +2SZ H10 H(C[6]C[6]N[6]H) +2SZ H11 H(C[6]C[6]N[6]H) +2SZ H12 H(C[6]C[6]N[6]H) +2SZ H13 H(C[6]C[6]N[6]H) +2SZ H14 H(CC[6a]N[6]H) +2SZ H15 H(CC[6a]N[6]H) +2SZ H16 H(C[6a]C[6a]2) +2SZ H17 H(C[6a]C[6a]2) +2SZ H18 H(C[6a]C[6a]N[6a]) +2SZ H19 H(C[6a]C[6a]2) +2SZ H20 H(C[6a]C[6a]2) +2SZ H21 H(C[6a]C[6a]2) +2SZ H22 H(C[6a]C[6a]2) +2SZ H23 H(C[6a]C[6a]2) +2SZ H24 H(C[6a]C[6a]N[6a]) +2SZ H25 H(C[5a]N[5a]2) +2SZ H26 H(C[6a]C[5a,6a]C[6a]) +2SZ H27 H(C[6a]C[6a]2) +2SZ H28 H(C[6a]C[6a]2) +2SZ H29 H(C[6a]C[5a,6a]C[6a]) +2SZ H30 H(NCO) +2SZ H31 H(ON) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2SZ N40 O41 SINGLE n 1.390 0.0100 1.390 0.0100 -2SZ C38 N40 SINGLE n 1.325 0.0100 1.325 0.0100 -2SZ C38 O39 DOUBLE n 1.238 0.0100 1.238 0.0100 -2SZ C25 C38 SINGLE n 1.496 0.0100 1.496 0.0100 -2SZ C25 C26 SINGLE y 1.386 0.0100 1.386 0.0100 -2SZ C24 C25 DOUBLE y 1.389 0.0100 1.389 0.0100 -2SZ C26 N27 DOUBLE y 1.336 0.0100 1.336 0.0100 -2SZ C23 C24 SINGLE y 1.392 0.0117 1.392 0.0117 -2SZ N27 C28 SINGLE y 1.333 0.0110 1.333 0.0110 -2SZ C23 C28 DOUBLE y 1.396 0.0108 1.396 0.0108 -2SZ C20 C23 SINGLE n 1.487 0.0100 1.487 0.0100 -2SZ C28 N29 SINGLE n 1.428 0.0100 1.428 0.0100 -2SZ C20 C21 DOUBLE y 1.392 0.0100 1.392 0.0100 -2SZ C21 C22 SINGLE y 1.381 0.0100 1.381 0.0100 -2SZ N29 C30 SINGLE y 1.365 0.0136 1.365 0.0136 -2SZ N29 C33 SINGLE y 1.404 0.0105 1.404 0.0105 -2SZ C19 C20 SINGLE y 1.392 0.0100 1.392 0.0100 -2SZ C30 N31 DOUBLE y 1.305 0.0100 1.305 0.0100 -2SZ C17 C22 DOUBLE y 1.396 0.0100 1.396 0.0100 -2SZ C33 C34 DOUBLE y 1.389 0.0100 1.389 0.0100 -2SZ C32 C33 SINGLE y 1.399 0.0100 1.399 0.0100 -2SZ C34 C35 SINGLE y 1.381 0.0100 1.381 0.0100 -2SZ N31 C32 SINGLE y 1.396 0.0100 1.396 0.0100 -2SZ C18 C19 DOUBLE y 1.381 0.0100 1.381 0.0100 -2SZ C32 C37 DOUBLE y 1.394 0.0100 1.394 0.0100 -2SZ C35 C36 DOUBLE y 1.396 0.0106 1.396 0.0106 -2SZ C17 C18 SINGLE y 1.396 0.0100 1.396 0.0100 -2SZ C16 C17 SINGLE n 1.437 0.0100 1.437 0.0100 -2SZ C36 C37 SINGLE y 1.375 0.0100 1.375 0.0100 -2SZ C15 C16 TRIPLE n 1.196 0.0181 1.196 0.0181 -2SZ C12 C15 SINGLE n 1.435 0.0100 1.435 0.0100 -2SZ C11 C12 SINGLE y 1.388 0.0100 1.388 0.0100 -2SZ C10 C11 DOUBLE y 1.381 0.0100 1.381 0.0100 -2SZ C12 C13 DOUBLE y 1.394 0.0100 1.394 0.0100 -2SZ C9 C10 SINGLE y 1.381 0.0100 1.381 0.0100 -2SZ C13 N14 SINGLE y 1.333 0.0100 1.333 0.0100 -2SZ C9 N14 DOUBLE y 1.341 0.0100 1.341 0.0100 -2SZ C8 C9 SINGLE n 1.508 0.0100 1.508 0.0100 -2SZ C3 C4 SINGLE n 1.509 0.0100 1.509 0.0100 -2SZ C4 N5 SINGLE n 1.463 0.0100 1.463 0.0100 -2SZ N5 C8 SINGLE n 1.465 0.0100 1.465 0.0100 -2SZ N2 C3 SINGLE n 1.457 0.0100 1.457 0.0100 -2SZ N5 C6 SINGLE n 1.463 0.0100 1.463 0.0100 -2SZ C1 N2 SINGLE n 1.462 0.0100 1.462 0.0100 -2SZ N2 C7 SINGLE n 1.457 0.0100 1.457 0.0100 -2SZ C6 C7 SINGLE n 1.509 0.0100 1.509 0.0100 -2SZ C1 H1 SINGLE n 1.089 0.0100 0.975 0.0100 -2SZ C1 H2 SINGLE n 1.089 0.0100 0.975 0.0100 -2SZ C1 H3 SINGLE n 1.089 0.0100 0.975 0.0100 -2SZ C3 H5 SINGLE n 1.089 0.0100 0.978 0.0109 -2SZ C3 H6 SINGLE n 1.089 0.0100 0.978 0.0109 -2SZ C4 H7 SINGLE n 1.089 0.0100 0.978 0.0109 -2SZ C4 H8 SINGLE n 1.089 0.0100 0.978 0.0109 -2SZ C6 H10 SINGLE n 1.089 0.0100 0.978 0.0109 -2SZ C6 H11 SINGLE n 1.089 0.0100 0.978 0.0109 -2SZ C7 H12 SINGLE n 1.089 0.0100 0.978 0.0109 -2SZ C7 H13 SINGLE n 1.089 0.0100 0.978 0.0109 -2SZ C8 H14 SINGLE n 1.089 0.0100 0.982 0.0103 -2SZ C8 H15 SINGLE n 1.089 0.0100 0.982 0.0103 -2SZ C10 H16 SINGLE n 1.082 0.0130 0.944 0.0192 -2SZ C11 H17 SINGLE n 1.082 0.0130 0.941 0.0168 -2SZ C13 H18 SINGLE n 1.082 0.0130 0.953 0.0158 -2SZ C18 H19 SINGLE n 1.082 0.0130 0.941 0.0168 -2SZ C19 H20 SINGLE n 1.082 0.0130 0.949 0.0126 -2SZ C21 H21 SINGLE n 1.082 0.0130 0.949 0.0126 -2SZ C22 H22 SINGLE n 1.082 0.0130 0.941 0.0168 -2SZ C24 H23 SINGLE n 1.082 0.0130 0.943 0.0197 -2SZ C26 H24 SINGLE n 1.082 0.0130 0.935 0.0100 -2SZ C30 H25 SINGLE n 1.082 0.0130 0.938 0.0112 -2SZ C34 H26 SINGLE n 1.082 0.0130 0.941 0.0154 -2SZ C35 H27 SINGLE n 1.082 0.0130 0.941 0.0181 -2SZ C36 H28 SINGLE n 1.082 0.0130 0.939 0.0159 -2SZ C37 H29 SINGLE n 1.082 0.0130 0.940 0.0194 -2SZ N40 H30 SINGLE n 1.016 0.0100 0.880 0.0200 -2SZ O41 H31 SINGLE n 0.970 0.0120 0.867 0.0200 +2SZ N40 O41 SINGLE n 1.391 0.0100 1.391 0.0100 +2SZ C38 N40 SINGLE n 1.323 0.0100 1.323 0.0100 +2SZ C38 O39 DOUBLE n 1.238 0.0100 1.238 0.0100 +2SZ C25 C38 SINGLE n 1.494 0.0100 1.494 0.0100 +2SZ C25 C26 SINGLE y 1.386 0.0100 1.386 0.0100 +2SZ C24 C25 DOUBLE y 1.390 0.0100 1.390 0.0100 +2SZ C26 N27 DOUBLE y 1.334 0.0100 1.334 0.0100 +2SZ C23 C24 SINGLE y 1.390 0.0100 1.390 0.0100 +2SZ N27 C28 SINGLE y 1.344 0.0137 1.344 0.0137 +2SZ C23 C28 DOUBLE y 1.403 0.0191 1.403 0.0191 +2SZ C20 C23 SINGLE n 1.489 0.0100 1.489 0.0100 +2SZ C28 N29 SINGLE n 1.416 0.0133 1.416 0.0133 +2SZ C20 C21 DOUBLE y 1.393 0.0106 1.393 0.0106 +2SZ C21 C22 SINGLE y 1.381 0.0100 1.381 0.0100 +2SZ N29 C30 SINGLE y 1.371 0.0184 1.371 0.0184 +2SZ N29 C33 SINGLE y 1.395 0.0100 1.395 0.0100 +2SZ C19 C20 SINGLE y 1.393 0.0106 1.393 0.0106 +2SZ C30 N31 DOUBLE y 1.304 0.0100 1.304 0.0100 +2SZ C17 C22 DOUBLE y 1.393 0.0121 1.393 0.0121 +2SZ C33 C34 DOUBLE y 1.388 0.0100 1.388 0.0100 +2SZ C32 C33 SINGLE y 1.399 0.0100 1.399 0.0100 +2SZ C34 C35 SINGLE y 1.381 0.0100 1.381 0.0100 +2SZ N31 C32 SINGLE y 1.395 0.0100 1.395 0.0100 +2SZ C18 C19 DOUBLE y 1.381 0.0100 1.381 0.0100 +2SZ C32 C37 DOUBLE y 1.393 0.0100 1.393 0.0100 +2SZ C35 C36 DOUBLE y 1.396 0.0109 1.396 0.0109 +2SZ C17 C18 SINGLE y 1.393 0.0121 1.393 0.0121 +2SZ C16 C17 SINGLE n 1.436 0.0111 1.436 0.0111 +2SZ C36 C37 SINGLE y 1.375 0.0106 1.375 0.0106 +2SZ C15 C16 TRIPLE n 1.196 0.0158 1.196 0.0158 +2SZ C12 C15 SINGLE n 1.433 0.0100 1.433 0.0100 +2SZ C11 C12 SINGLE y 1.389 0.0100 1.389 0.0100 +2SZ C10 C11 DOUBLE y 1.382 0.0102 1.382 0.0102 +2SZ C12 C13 DOUBLE y 1.393 0.0147 1.393 0.0147 +2SZ C9 C10 SINGLE y 1.387 0.0100 1.387 0.0100 +2SZ C13 N14 SINGLE y 1.341 0.0134 1.341 0.0134 +2SZ C9 N14 DOUBLE y 1.341 0.0100 1.341 0.0100 +2SZ C8 C9 SINGLE n 1.516 0.0100 1.516 0.0100 +2SZ C3 C4 SINGLE n 1.509 0.0132 1.509 0.0132 +2SZ C4 N5 SINGLE n 1.464 0.0100 1.464 0.0100 +2SZ N5 C8 SINGLE n 1.467 0.0100 1.467 0.0100 +2SZ N2 C3 SINGLE n 1.457 0.0200 1.457 0.0200 +2SZ N5 C6 SINGLE n 1.464 0.0100 1.464 0.0100 +2SZ C1 N2 SINGLE n 1.465 0.0124 1.465 0.0124 +2SZ N2 C7 SINGLE n 1.457 0.0200 1.457 0.0200 +2SZ C6 C7 SINGLE n 1.509 0.0132 1.509 0.0132 +2SZ C1 H1 SINGLE n 1.092 0.0100 0.980 0.0200 +2SZ C1 H2 SINGLE n 1.092 0.0100 0.980 0.0200 +2SZ C1 H3 SINGLE n 1.092 0.0100 0.980 0.0200 +2SZ C3 H5 SINGLE n 1.092 0.0100 0.975 0.0100 +2SZ C3 H6 SINGLE n 1.092 0.0100 0.975 0.0100 +2SZ C4 H7 SINGLE n 1.092 0.0100 0.975 0.0100 +2SZ C4 H8 SINGLE n 1.092 0.0100 0.975 0.0100 +2SZ C6 H10 SINGLE n 1.092 0.0100 0.975 0.0100 +2SZ C6 H11 SINGLE n 1.092 0.0100 0.975 0.0100 +2SZ C7 H12 SINGLE n 1.092 0.0100 0.975 0.0100 +2SZ C7 H13 SINGLE n 1.092 0.0100 0.975 0.0100 +2SZ C8 H14 SINGLE n 1.092 0.0100 0.982 0.0141 +2SZ C8 H15 SINGLE n 1.092 0.0100 0.982 0.0141 +2SZ C10 H16 SINGLE n 1.085 0.0150 0.931 0.0200 +2SZ C11 H17 SINGLE n 1.085 0.0150 0.943 0.0163 +2SZ C13 H18 SINGLE n 1.085 0.0150 0.948 0.0147 +2SZ C18 H19 SINGLE n 1.085 0.0150 0.943 0.0163 +2SZ C19 H20 SINGLE n 1.085 0.0150 0.948 0.0146 +2SZ C21 H21 SINGLE n 1.085 0.0150 0.948 0.0146 +2SZ C22 H22 SINGLE n 1.085 0.0150 0.943 0.0163 +2SZ C24 H23 SINGLE n 1.085 0.0150 0.947 0.0200 +2SZ C26 H24 SINGLE n 1.085 0.0150 0.935 0.0108 +2SZ C30 H25 SINGLE n 1.085 0.0150 0.939 0.0109 +2SZ C34 H26 SINGLE n 1.085 0.0150 0.941 0.0112 +2SZ C35 H27 SINGLE n 1.085 0.0150 0.941 0.0176 +2SZ C36 H28 SINGLE n 1.085 0.0150 0.940 0.0171 +2SZ C37 H29 SINGLE n 1.085 0.0150 0.940 0.0189 +2SZ N40 H30 SINGLE n 1.013 0.0120 0.879 0.0200 +2SZ O41 H31 SINGLE n 0.972 0.0180 0.871 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -183,132 +259,133 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2SZ N2 C1 H1 109.526 1.50 -2SZ N2 C1 H2 109.526 1.50 -2SZ N2 C1 H3 109.526 1.50 -2SZ H1 C1 H2 109.428 1.50 -2SZ H1 C1 H3 109.428 1.50 -2SZ H2 C1 H3 109.428 1.50 -2SZ C3 N2 C1 110.746 1.50 -2SZ C3 N2 C7 109.130 1.50 -2SZ C1 N2 C7 110.746 1.50 -2SZ C4 C3 N2 110.810 1.50 -2SZ C4 C3 H5 109.532 1.50 -2SZ C4 C3 H6 109.532 1.50 -2SZ N2 C3 H5 109.480 1.50 -2SZ N2 C3 H6 109.480 1.50 -2SZ H5 C3 H6 108.187 1.50 -2SZ C3 C4 N5 110.702 1.50 -2SZ C3 C4 H7 109.532 1.50 -2SZ C3 C4 H8 109.532 1.50 -2SZ N5 C4 H7 109.507 1.50 -2SZ N5 C4 H8 109.507 1.50 -2SZ H7 C4 H8 108.187 1.50 -2SZ C4 N5 C8 111.009 1.50 -2SZ C4 N5 C6 109.260 1.50 -2SZ C8 N5 C6 111.009 1.50 -2SZ N5 C6 C7 110.702 1.50 -2SZ N5 C6 H10 109.507 1.50 -2SZ N5 C6 H11 109.507 1.50 -2SZ C7 C6 H10 109.532 1.50 -2SZ C7 C6 H11 109.532 1.50 -2SZ H10 C6 H11 108.187 1.50 -2SZ N2 C7 C6 110.810 1.50 -2SZ N2 C7 H12 109.480 1.50 -2SZ N2 C7 H13 109.480 1.50 -2SZ C6 C7 H12 109.532 1.50 -2SZ C6 C7 H13 109.532 1.50 -2SZ H12 C7 H13 108.187 1.50 -2SZ C9 C8 N5 112.817 1.50 -2SZ C9 C8 H14 108.678 1.50 -2SZ C9 C8 H15 108.678 1.50 -2SZ N5 C8 H14 108.938 1.50 -2SZ N5 C8 H15 108.938 1.50 -2SZ H14 C8 H15 107.925 1.50 -2SZ C10 C9 N14 122.367 1.50 -2SZ C10 C9 C8 121.399 1.50 -2SZ N14 C9 C8 116.234 1.50 -2SZ C11 C10 C9 119.320 1.50 -2SZ C11 C10 H16 120.252 1.50 -2SZ C9 C10 H16 120.428 1.50 -2SZ C12 C11 C10 119.962 1.50 -2SZ C12 C11 H17 120.184 1.50 -2SZ C10 C11 H17 119.854 1.50 -2SZ C15 C12 C11 122.398 1.50 -2SZ C15 C12 C13 120.658 1.50 -2SZ C11 C12 C13 116.945 1.50 -2SZ C12 C13 N14 123.219 1.50 -2SZ C12 C13 H18 118.414 1.50 -2SZ N14 C13 H18 118.367 1.50 -2SZ C13 N14 C9 118.188 1.50 -2SZ C16 C15 C12 176.639 1.60 -2SZ C17 C16 C15 177.489 1.61 -2SZ C22 C17 C18 118.436 1.50 -2SZ C22 C17 C16 120.782 1.50 -2SZ C18 C17 C16 120.782 1.50 -2SZ C19 C18 C17 120.708 1.50 -2SZ C19 C18 H19 119.552 1.50 -2SZ C17 C18 H19 119.740 1.50 -2SZ C20 C19 C18 121.217 1.50 -2SZ C20 C19 H20 119.399 1.50 -2SZ C18 C19 H20 119.384 1.50 -2SZ C23 C20 C21 121.143 1.52 -2SZ C23 C20 C19 121.143 1.52 -2SZ C21 C20 C19 117.715 1.50 -2SZ C20 C21 C22 121.217 1.50 -2SZ C20 C21 H21 119.399 1.50 -2SZ C22 C21 H21 119.384 1.50 -2SZ C21 C22 C17 120.708 1.50 -2SZ C21 C22 H22 119.552 1.50 -2SZ C17 C22 H22 119.740 1.50 -2SZ C24 C23 C28 119.307 1.58 -2SZ C24 C23 C20 119.712 1.53 -2SZ C28 C23 C20 120.981 1.50 -2SZ C25 C24 C23 121.249 1.50 -2SZ C25 C24 H23 119.422 1.50 -2SZ C23 C24 H23 119.330 1.50 -2SZ C38 C25 C26 121.096 2.73 -2SZ C38 C25 C24 120.663 2.89 -2SZ C26 C25 C24 118.241 1.50 -2SZ C25 C26 N27 122.897 1.50 -2SZ C25 C26 H24 118.710 1.50 -2SZ N27 C26 H24 118.392 1.50 -2SZ C26 N27 C28 117.200 1.50 -2SZ N27 C28 C23 121.107 1.50 -2SZ N27 C28 N29 117.705 1.87 -2SZ C23 C28 N29 121.189 1.50 -2SZ C28 N29 C30 124.897 2.56 -2SZ C28 N29 C33 124.956 2.29 -2SZ C30 N29 C33 107.594 1.50 -2SZ N29 C30 N31 112.193 1.94 -2SZ N29 C30 H25 124.764 2.19 -2SZ N31 C30 H25 123.042 1.50 -2SZ C30 N31 C32 104.483 1.50 -2SZ C33 C32 N31 110.175 1.50 -2SZ C33 C32 C37 119.921 1.50 -2SZ N31 C32 C37 129.904 1.50 -2SZ N29 C33 C34 130.859 1.50 -2SZ N29 C33 C32 106.599 1.50 -2SZ C34 C33 C32 122.542 1.50 -2SZ C33 C34 C35 116.525 1.50 -2SZ C33 C34 H26 121.849 1.50 -2SZ C35 C34 H26 121.626 1.50 -2SZ C34 C35 C36 121.638 1.50 -2SZ C34 C35 H27 119.127 1.50 -2SZ C36 C35 H27 119.235 1.50 -2SZ C35 C36 C37 121.638 1.50 -2SZ C35 C36 H28 119.235 1.50 -2SZ C37 C36 H28 119.127 1.50 -2SZ C32 C37 C36 117.737 1.50 -2SZ C32 C37 H29 120.910 1.50 -2SZ C36 C37 H29 121.354 1.50 -2SZ N40 C38 O39 122.932 1.50 -2SZ N40 C38 C25 115.502 1.50 -2SZ O39 C38 C25 121.566 1.50 -2SZ O41 N40 C38 120.186 1.50 -2SZ O41 N40 H30 115.154 3.00 -2SZ C38 N40 H30 124.661 3.00 -2SZ N40 O41 H31 106.924 3.00 +2SZ N2 C1 H1 109.514 1.50 +2SZ N2 C1 H2 109.514 1.50 +2SZ N2 C1 H3 109.514 1.50 +2SZ H1 C1 H2 109.444 1.72 +2SZ H1 C1 H3 109.444 1.72 +2SZ H2 C1 H3 109.444 1.72 +2SZ C3 N2 C1 110.681 1.50 +2SZ C3 N2 C7 109.327 1.83 +2SZ C1 N2 C7 110.681 1.50 +2SZ C4 C3 N2 110.944 1.50 +2SZ C4 C3 H5 109.518 1.50 +2SZ C4 C3 H6 109.518 1.50 +2SZ N2 C3 H5 109.438 1.50 +2SZ N2 C3 H6 109.438 1.50 +2SZ H5 C3 H6 108.210 1.50 +2SZ C3 C4 N5 110.540 1.50 +2SZ C3 C4 H7 109.518 1.50 +2SZ C3 C4 H8 109.518 1.50 +2SZ N5 C4 H7 109.495 1.50 +2SZ N5 C4 H8 109.495 1.50 +2SZ H7 C4 H8 108.210 1.50 +2SZ C4 N5 C8 110.895 1.57 +2SZ C4 N5 C6 109.085 1.50 +2SZ C8 N5 C6 110.895 1.57 +2SZ N5 C6 C7 110.540 1.50 +2SZ N5 C6 H10 109.495 1.50 +2SZ N5 C6 H11 109.495 1.50 +2SZ C7 C6 H10 109.518 1.50 +2SZ C7 C6 H11 109.518 1.50 +2SZ H10 C6 H11 108.210 1.50 +2SZ N2 C7 C6 110.944 1.50 +2SZ N2 C7 H12 109.438 1.50 +2SZ N2 C7 H13 109.438 1.50 +2SZ C6 C7 H12 109.518 1.50 +2SZ C6 C7 H13 109.518 1.50 +2SZ H12 C7 H13 108.210 1.50 +2SZ C9 C8 N5 112.875 1.50 +2SZ C9 C8 H14 108.705 1.50 +2SZ C9 C8 H15 108.705 1.50 +2SZ N5 C8 H14 108.892 1.50 +2SZ N5 C8 H15 108.892 1.50 +2SZ H14 C8 H15 107.808 1.50 +2SZ C10 C9 N14 122.514 1.50 +2SZ C10 C9 C8 120.827 1.64 +2SZ N14 C9 C8 116.659 1.53 +2SZ C11 C10 C9 119.235 1.50 +2SZ C11 C10 H16 120.337 1.50 +2SZ C9 C10 H16 120.428 1.50 +2SZ C12 C11 C10 119.526 1.50 +2SZ C12 C11 H17 120.289 1.50 +2SZ C10 C11 H17 120.185 1.50 +2SZ C15 C12 C11 122.424 1.50 +2SZ C15 C12 C13 120.729 1.93 +2SZ C11 C12 C13 116.847 1.50 +2SZ C12 C13 N14 123.821 1.50 +2SZ C12 C13 H18 118.213 1.50 +2SZ N14 C13 H18 117.966 1.50 +2SZ C13 N14 C9 118.057 1.50 +2SZ C16 C15 C12 180.000 3.00 +2SZ C17 C16 C15 180.000 3.00 +2SZ C22 C17 C18 118.529 1.50 +2SZ C22 C17 C16 120.736 1.50 +2SZ C18 C17 C16 120.736 1.50 +2SZ C19 C18 C17 120.681 1.50 +2SZ C19 C18 H19 119.581 1.50 +2SZ C17 C18 H19 119.738 1.50 +2SZ C20 C19 C18 121.173 1.50 +2SZ C20 C19 H20 119.425 1.50 +2SZ C18 C19 H20 119.402 1.50 +2SZ C23 C20 C21 121.118 2.79 +2SZ C23 C20 C19 121.118 2.79 +2SZ C21 C20 C19 117.764 1.50 +2SZ C20 C21 C22 121.173 1.50 +2SZ C20 C21 H21 119.425 1.50 +2SZ C22 C21 H21 119.402 1.50 +2SZ C21 C22 C17 120.681 1.50 +2SZ C21 C22 H22 119.581 1.50 +2SZ C17 C22 H22 119.738 1.50 +2SZ C24 C23 C28 119.258 2.58 +2SZ C24 C23 C20 119.667 3.00 +2SZ C28 C23 C20 121.075 2.73 +2SZ C25 C24 C23 121.288 1.50 +2SZ C25 C24 H23 119.401 1.50 +2SZ C23 C24 H23 119.311 1.50 +2SZ C38 C25 C26 121.085 3.00 +2SZ C38 C25 C24 120.745 3.00 +2SZ C26 C25 C24 118.169 1.50 +2SZ C25 C26 N27 122.870 1.50 +2SZ C25 C26 H24 118.699 1.50 +2SZ N27 C26 H24 118.432 1.50 +2SZ C26 N27 C28 117.308 1.50 +2SZ N27 C28 C23 121.107 1.75 +2SZ N27 C28 N29 116.824 1.50 +2SZ C23 C28 N29 122.069 1.50 +2SZ C28 N29 C30 127.250 1.50 +2SZ C28 N29 C33 125.546 2.30 +2SZ C30 N29 C33 107.204 1.50 +2SZ N29 C30 N31 112.578 1.50 +2SZ N29 C30 H25 123.687 1.50 +2SZ N31 C30 H25 123.735 1.50 +2SZ C30 N31 C32 104.155 1.50 +2SZ C33 C32 N31 110.258 1.50 +2SZ C33 C32 C37 119.899 1.50 +2SZ N31 C32 C37 129.843 1.50 +2SZ N29 C33 C34 131.528 1.50 +2SZ N29 C33 C32 105.804 1.50 +2SZ C34 C33 C32 122.667 1.50 +2SZ C33 C34 C35 116.494 1.50 +2SZ C33 C34 H26 121.936 1.50 +2SZ C35 C34 H26 121.570 1.50 +2SZ C34 C35 C36 121.600 1.50 +2SZ C34 C35 H27 119.141 1.50 +2SZ C36 C35 H27 119.259 1.50 +2SZ C35 C36 C37 121.600 1.50 +2SZ C35 C36 H28 119.259 1.50 +2SZ C37 C36 H28 119.141 1.50 +2SZ C32 C37 C36 117.738 1.50 +2SZ C32 C37 H29 120.968 1.50 +2SZ C36 C37 H29 121.294 1.50 +2SZ N40 C38 O39 122.357 1.50 +2SZ N40 C38 C25 116.363 2.16 +2SZ O39 C38 C25 121.280 1.80 +2SZ O41 N40 C38 119.940 1.50 +2SZ O41 N40 H30 115.761 3.00 +2SZ C38 N40 H30 124.299 3.00 +2SZ N40 O41 H31 106.342 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -319,50 +396,48 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2SZ sp3_sp3_44 H1 C1 N2 C3 -60.000 10.0 3 -2SZ const_10 C10 C11 C12 C15 180.000 10.0 2 -2SZ const_15 C15 C12 C13 N14 180.000 10.0 2 -2SZ other_tor_4 C16 C15 C12 C11 90.000 10.0 1 -2SZ const_17 C12 C13 N14 C9 0.000 10.0 2 -2SZ other_tor_3 C12 C15 C16 C17 180.000 10.0 1 -2SZ other_tor_1 C15 C16 C17 C22 90.000 10.0 1 -2SZ const_97 C16 C17 C18 C19 180.000 10.0 2 -2SZ const_21 C16 C17 C22 C21 180.000 10.0 2 -2SZ const_35 C17 C18 C19 C20 0.000 10.0 2 -2SZ const_32 C18 C19 C20 C23 180.000 10.0 2 -2SZ const_29 C23 C20 C21 C22 180.000 10.0 2 -2SZ sp2_sp2_9 C21 C20 C23 C24 180.000 5.0 2 -2SZ sp3_sp3_2 C4 C3 N2 C1 180.000 10.0 3 -2SZ sp3_sp3_50 C6 C7 N2 C1 -60.000 10.0 3 -2SZ const_23 C20 C21 C22 C17 0.000 10.0 2 -2SZ const_39 C28 C23 C24 C25 0.000 10.0 2 -2SZ const_83 C24 C23 C28 N27 0.000 10.0 2 -2SZ const_44 C23 C24 C25 C38 180.000 10.0 2 -2SZ const_49 C38 C25 C26 N27 180.000 10.0 2 -2SZ sp2_sp2_5 C26 C25 C38 N40 180.000 5.0 2 -2SZ const_51 C25 C26 N27 C28 0.000 10.0 2 -2SZ const_53 C23 C28 N27 C26 0.000 10.0 2 -2SZ sp2_sp2_15 N27 C28 N29 C30 0.000 5.0 2 -2SZ const_56 N31 C30 N29 C28 180.000 10.0 2 -2SZ const_90 C34 C33 N29 C28 0.000 10.0 2 -2SZ const_59 N29 C30 N31 C32 0.000 10.0 2 -2SZ sp3_sp3_7 N2 C3 C4 N5 -60.000 10.0 3 -2SZ const_61 C33 C32 N31 C30 0.000 10.0 2 -2SZ const_63 N31 C32 C33 N29 0.000 10.0 2 -2SZ const_91 C33 C32 C37 C36 0.000 10.0 2 -2SZ const_69 N29 C33 C34 C35 180.000 10.0 2 -2SZ const_71 C33 C34 C35 C36 0.000 10.0 2 -2SZ const_75 C34 C35 C36 C37 0.000 10.0 2 -2SZ const_79 C35 C36 C37 C32 0.000 10.0 2 -2SZ sp2_sp2_3 O39 C38 N40 O41 0.000 5.0 2 -2SZ sp3_sp3_17 C3 C4 N5 C8 180.000 10.0 3 -2SZ sp3_sp3_23 C7 C6 N5 C8 60.000 10.0 3 -2SZ sp3_sp3_38 C9 C8 N5 C4 -60.000 10.0 3 -2SZ sp3_sp3_28 N5 C6 C7 N2 60.000 10.0 3 -2SZ sp2_sp3_4 C10 C9 C8 N5 -90.000 10.0 6 -2SZ const_100 C8 C9 N14 C13 180.000 10.0 2 -2SZ const_sp2_sp2_2 C11 C10 C9 C8 180.000 5.0 2 -2SZ const_sp2_sp2_5 C9 C10 C11 C12 0.000 5.0 2 +2SZ sp3_sp3_1 H1 C1 N2 C3 -60.000 10.0 3 +2SZ const_0 C10 C11 C12 C15 180.000 0.0 1 +2SZ const_1 C15 C12 C13 N14 180.000 0.0 1 +2SZ const_2 C12 C13 N14 C9 0.000 0.0 1 +2SZ const_3 C16 C17 C18 C19 180.000 0.0 1 +2SZ const_4 C16 C17 C22 C21 180.000 0.0 1 +2SZ const_5 C17 C18 C19 C20 0.000 0.0 1 +2SZ const_6 C18 C19 C20 C23 180.000 0.0 1 +2SZ const_7 C23 C20 C21 C22 180.000 0.0 1 +2SZ sp2_sp2_1 C21 C20 C23 C24 180.000 5.0 2 +2SZ sp3_sp3_2 C4 C3 N2 C1 180.000 10.0 3 +2SZ sp3_sp3_3 C6 C7 N2 C1 -60.000 10.0 3 +2SZ const_8 C20 C21 C22 C17 0.000 0.0 1 +2SZ const_9 C28 C23 C24 C25 0.000 0.0 1 +2SZ const_10 C24 C23 C28 N27 0.000 0.0 1 +2SZ const_11 C23 C24 C25 C38 180.000 0.0 1 +2SZ const_12 C38 C25 C26 N27 180.000 0.0 1 +2SZ sp2_sp2_2 C26 C25 C38 N40 180.000 5.0 2 +2SZ const_13 C25 C26 N27 C28 0.000 0.0 1 +2SZ const_14 C23 C28 N27 C26 0.000 0.0 1 +2SZ sp2_sp2_3 N27 C28 N29 C30 0.000 5.0 2 +2SZ const_15 N31 C30 N29 C28 180.000 0.0 1 +2SZ const_16 C34 C33 N29 C28 0.000 0.0 1 +2SZ const_17 N29 C30 N31 C32 0.000 0.0 1 +2SZ sp3_sp3_4 N2 C3 C4 N5 -60.000 10.0 3 +2SZ const_18 C33 C32 N31 C30 0.000 0.0 1 +2SZ const_19 N31 C32 C33 N29 0.000 0.0 1 +2SZ const_20 C33 C32 C37 C36 0.000 0.0 1 +2SZ const_21 N29 C33 C34 C35 180.000 0.0 1 +2SZ const_22 C33 C34 C35 C36 0.000 0.0 1 +2SZ const_23 C34 C35 C36 C37 0.000 0.0 1 +2SZ const_24 C35 C36 C37 C32 0.000 0.0 1 +2SZ sp2_sp2_4 O39 C38 N40 O41 0.000 5.0 2 +2SZ sp3_sp3_5 C3 C4 N5 C8 180.000 10.0 3 +2SZ sp3_sp3_6 C7 C6 N5 C8 60.000 10.0 3 +2SZ sp3_sp3_7 C9 C8 N5 C4 -60.000 10.0 3 +2SZ sp3_sp3_8 N5 C6 C7 N2 60.000 10.0 3 +2SZ sp2_sp3_1 C10 C9 C8 N5 -90.000 20.0 6 +2SZ const_25 C8 C9 N14 C13 180.000 0.0 1 +2SZ const_26 C11 C10 C9 C8 180.000 0.0 1 +2SZ const_27 C9 C10 C11 C12 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -371,89 +446,139 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -2SZ chir_1 N2 C3 C7 C1 both -2SZ chir_2 N5 C8 C4 C6 both +2SZ chir_1 N2 C3 C7 C1 both +2SZ chir_2 N5 C8 C4 C6 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2SZ plan-1 C28 0.020 -2SZ plan-1 C30 0.020 -2SZ plan-1 C32 0.020 -2SZ plan-1 C33 0.020 -2SZ plan-1 C34 0.020 -2SZ plan-1 C35 0.020 -2SZ plan-1 C36 0.020 -2SZ plan-1 C37 0.020 -2SZ plan-1 H25 0.020 -2SZ plan-1 H26 0.020 -2SZ plan-1 H27 0.020 -2SZ plan-1 H28 0.020 -2SZ plan-1 H29 0.020 -2SZ plan-1 N29 0.020 -2SZ plan-1 N31 0.020 -2SZ plan-2 C10 0.020 -2SZ plan-2 C11 0.020 -2SZ plan-2 C12 0.020 -2SZ plan-2 C13 0.020 -2SZ plan-2 C15 0.020 -2SZ plan-2 C8 0.020 -2SZ plan-2 C9 0.020 -2SZ plan-2 H16 0.020 -2SZ plan-2 H17 0.020 -2SZ plan-2 H18 0.020 -2SZ plan-2 N14 0.020 -2SZ plan-3 C16 0.020 -2SZ plan-3 C17 0.020 -2SZ plan-3 C18 0.020 -2SZ plan-3 C19 0.020 -2SZ plan-3 C20 0.020 -2SZ plan-3 C21 0.020 -2SZ plan-3 C22 0.020 -2SZ plan-3 C23 0.020 -2SZ plan-3 H19 0.020 -2SZ plan-3 H20 0.020 -2SZ plan-3 H21 0.020 -2SZ plan-3 H22 0.020 -2SZ plan-4 C20 0.020 -2SZ plan-4 C23 0.020 -2SZ plan-4 C24 0.020 -2SZ plan-4 C25 0.020 -2SZ plan-4 C26 0.020 -2SZ plan-4 C28 0.020 -2SZ plan-4 C38 0.020 -2SZ plan-4 H23 0.020 -2SZ plan-4 H24 0.020 -2SZ plan-4 N27 0.020 -2SZ plan-4 N29 0.020 -2SZ plan-5 C25 0.020 -2SZ plan-5 C38 0.020 -2SZ plan-5 N40 0.020 -2SZ plan-5 O39 0.020 -2SZ plan-6 C38 0.020 -2SZ plan-6 H30 0.020 -2SZ plan-6 N40 0.020 -2SZ plan-6 O41 0.020 +2SZ plan-1 C10 0.020 +2SZ plan-1 C11 0.020 +2SZ plan-1 C12 0.020 +2SZ plan-1 C13 0.020 +2SZ plan-1 C15 0.020 +2SZ plan-1 C8 0.020 +2SZ plan-1 C9 0.020 +2SZ plan-1 H16 0.020 +2SZ plan-1 H17 0.020 +2SZ plan-1 H18 0.020 +2SZ plan-1 N14 0.020 +2SZ plan-2 C16 0.020 +2SZ plan-2 C17 0.020 +2SZ plan-2 C18 0.020 +2SZ plan-2 C19 0.020 +2SZ plan-2 C20 0.020 +2SZ plan-2 C21 0.020 +2SZ plan-2 C22 0.020 +2SZ plan-2 C23 0.020 +2SZ plan-2 H19 0.020 +2SZ plan-2 H20 0.020 +2SZ plan-2 H21 0.020 +2SZ plan-2 H22 0.020 +2SZ plan-3 C20 0.020 +2SZ plan-3 C23 0.020 +2SZ plan-3 C24 0.020 +2SZ plan-3 C25 0.020 +2SZ plan-3 C26 0.020 +2SZ plan-3 C28 0.020 +2SZ plan-3 C38 0.020 +2SZ plan-3 H23 0.020 +2SZ plan-3 H24 0.020 +2SZ plan-3 N27 0.020 +2SZ plan-3 N29 0.020 +2SZ plan-4 C28 0.020 +2SZ plan-4 C30 0.020 +2SZ plan-4 C32 0.020 +2SZ plan-4 C33 0.020 +2SZ plan-4 C34 0.020 +2SZ plan-4 C37 0.020 +2SZ plan-4 H25 0.020 +2SZ plan-4 N29 0.020 +2SZ plan-4 N31 0.020 +2SZ plan-5 C32 0.020 +2SZ plan-5 C33 0.020 +2SZ plan-5 C34 0.020 +2SZ plan-5 C35 0.020 +2SZ plan-5 C36 0.020 +2SZ plan-5 C37 0.020 +2SZ plan-5 H26 0.020 +2SZ plan-5 H27 0.020 +2SZ plan-5 H28 0.020 +2SZ plan-5 H29 0.020 +2SZ plan-5 N29 0.020 +2SZ plan-5 N31 0.020 +2SZ plan-6 C25 0.020 +2SZ plan-6 C38 0.020 +2SZ plan-6 N40 0.020 +2SZ plan-6 O39 0.020 +2SZ plan-7 C38 0.020 +2SZ plan-7 H30 0.020 +2SZ plan-7 N40 0.020 +2SZ plan-7 O41 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2SZ ring-1 C9 YES +2SZ ring-1 C10 YES +2SZ ring-1 C11 YES +2SZ ring-1 C12 YES +2SZ ring-1 C13 YES +2SZ ring-1 N14 YES +2SZ ring-2 C17 YES +2SZ ring-2 C18 YES +2SZ ring-2 C19 YES +2SZ ring-2 C20 YES +2SZ ring-2 C21 YES +2SZ ring-2 C22 YES +2SZ ring-3 N2 NO +2SZ ring-3 C3 NO +2SZ ring-3 C4 NO +2SZ ring-3 N5 NO +2SZ ring-3 C6 NO +2SZ ring-3 C7 NO +2SZ ring-4 C23 YES +2SZ ring-4 C24 YES +2SZ ring-4 C25 YES +2SZ ring-4 C26 YES +2SZ ring-4 N27 YES +2SZ ring-4 C28 YES +2SZ ring-5 N29 YES +2SZ ring-5 C30 YES +2SZ ring-5 N31 YES +2SZ ring-5 C32 YES +2SZ ring-5 C33 YES +2SZ ring-6 C32 YES +2SZ ring-6 C33 YES +2SZ ring-6 C34 YES +2SZ ring-6 C35 YES +2SZ ring-6 C36 YES +2SZ ring-6 C37 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2SZ SMILES ACDLabs 12.01 O=C(NO)c1cc(c(nc1)n2c3ccccc3nc2)c6ccc(C#Cc4ccc(nc4)CN5CCN(CC5)C)cc6 -2SZ InChI InChI 1.03 InChI=1S/C32H29N7O2/c1-37-14-16-38(17-15-37)21-27-13-10-24(19-33-27)7-6-23-8-11-25(12-9-23)28-18-26(32(40)36-41)20-34-31(28)39-22-35-29-4-2-3-5-30(29)39/h2-5,8-13,18-20,22,41H,14-17,21H2,1H3,(H,36,40) -2SZ InChIKey InChI 1.03 YJCPLYNHCKYCMY-UHFFFAOYSA-N -2SZ SMILES_CANONICAL CACTVS 3.385 CN1CCN(CC1)Cc2ccc(cn2)C#Cc3ccc(cc3)c4cc(cnc4n5cnc6ccccc56)C(=O)NO -2SZ SMILES CACTVS 3.385 CN1CCN(CC1)Cc2ccc(cn2)C#Cc3ccc(cc3)c4cc(cnc4n5cnc6ccccc56)C(=O)NO -2SZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CN1CCN(CC1)Cc2ccc(cn2)C#Cc3ccc(cc3)c4cc(cnc4n5cnc6c5cccc6)C(=O)NO -2SZ SMILES "OpenEye OEToolkits" 1.7.6 CN1CCN(CC1)Cc2ccc(cn2)C#Cc3ccc(cc3)c4cc(cnc4n5cnc6c5cccc6)C(=O)NO +2SZ SMILES ACDLabs 12.01 "O=C(NO)c1cc(c(nc1)n2c3ccccc3nc2)c6ccc(C#Cc4ccc(nc4)CN5CCN(CC5)C)cc6" +2SZ InChI InChI 1.03 "InChI=1S/C32H29N7O2/c1-37-14-16-38(17-15-37)21-27-13-10-24(19-33-27)7-6-23-8-11-25(12-9-23)28-18-26(32(40)36-41)20-34-31(28)39-22-35-29-4-2-3-5-30(29)39/h2-5,8-13,18-20,22,41H,14-17,21H2,1H3,(H,36,40)" +2SZ InChIKey InChI 1.03 YJCPLYNHCKYCMY-UHFFFAOYSA-N +2SZ SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)Cc2ccc(cn2)C#Cc3ccc(cc3)c4cc(cnc4n5cnc6ccccc56)C(=O)NO" +2SZ SMILES CACTVS 3.385 "CN1CCN(CC1)Cc2ccc(cn2)C#Cc3ccc(cc3)c4cc(cnc4n5cnc6ccccc56)C(=O)NO" +2SZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1CCN(CC1)Cc2ccc(cn2)C#Cc3ccc(cc3)c4cc(cnc4n5cnc6c5cccc6)C(=O)NO" +2SZ SMILES "OpenEye OEToolkits" 1.7.6 "CN1CCN(CC1)Cc2ccc(cn2)C#Cc3ccc(cc3)c4cc(cnc4n5cnc6c5cccc6)C(=O)NO" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2SZ acedrg 243 "dictionary generator" -2SZ acedrg_database 11 "data source" -2SZ rdkit 2017.03.2 "Chemoinformatics tool" -2SZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2SZ acedrg 326 "dictionary generator" +2SZ acedrg_database 12 "data source" +2SZ rdkit 2023.03.3 "Chemoinformatics tool" +2SZ servalcat 0.4.120 'optimization tool' diff --git a/2/2T2.cif b/2/2T2.cif index 7bfb5d63c..452f9f5e4 100644 --- a/2/2T2.cif +++ b/2/2T2.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,103 +7,146 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2T2 2T2 "[1-(3-ethynylbenzyl)-1H-indol-3-yl]acetic acid" NON-POLYMER 36 22 . -# +2T2 2T2 "[1-(3-ethynylbenzyl)-1H-indol-3-yl]acetic acid" NON-POLYMER 36 22 . + data_comp_2T2 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2T2 O3 O OC -1 -16.690 -30.740 36.373 -2T2 C2 C C 0 -16.481 -30.744 35.146 -2T2 O1 O O 0 -15.476 -31.220 34.589 -2T2 C4 C CH2 0 -17.545 -30.115 34.253 -2T2 C5 C CR5 0 -18.332 -31.131 33.489 -2T2 C22 C CR56 0 -19.360 -31.991 34.005 -2T2 C21 C CR16 0 -19.933 -32.169 35.276 -2T2 C20 C CR16 0 -20.931 -33.109 35.434 -2T2 C19 C CR16 0 -21.375 -33.881 34.356 -2T2 C18 C CR16 0 -20.837 -33.737 33.094 -2T2 C17 C CR56 0 -19.827 -32.786 32.928 -2T2 N7 N NT 0 -19.114 -32.418 31.802 -2T2 C6 C CR15 0 -18.213 -31.422 32.166 -2T2 C8 C CH2 0 -19.253 -32.978 30.459 -2T2 C9 C CR6 0 -19.158 -31.948 29.356 -2T2 C14 C CR16 0 -20.212 -31.074 29.124 -2T2 C13 C CR6 0 -20.143 -30.113 28.108 -2T2 C15 C CSP 0 -21.244 -29.211 27.877 -2T2 C16 C CSP 0 -22.116 -28.442 27.695 -2T2 C12 C CR16 0 -18.988 -30.043 27.323 -2T2 C11 C CR16 0 -17.938 -30.911 27.553 -2T2 C10 C CR16 0 -18.022 -31.857 28.563 -2T2 H2 H H 0 -17.108 -29.504 33.621 -2T2 H3 H H 0 -18.157 -29.586 34.811 -2T2 H4 H H 0 -19.640 -31.652 36.009 -2T2 H5 H H 0 -21.321 -33.235 36.285 -2T2 H6 H H 0 -22.057 -34.515 34.494 -2T2 H7 H H 0 -21.139 -34.258 32.371 -2T2 H8 H H 0 -17.608 -31.004 31.572 -2T2 H9 H H 0 -20.118 -33.429 30.390 -2T2 H10 H H 0 -18.555 -33.652 30.326 -2T2 H11 H H 0 -20.987 -31.130 29.659 -2T2 H12 H H 0 -22.830 -27.857 27.515 -2T2 H13 H H 0 -18.925 -29.403 26.636 -2T2 H14 H H 0 -17.165 -30.860 27.024 -2T2 H15 H H 0 -17.300 -32.446 28.712 +2T2 O3 O3 O OC -1 -2.707 3.745 -1.475 +2T2 C2 C2 C C 0 -1.789 3.676 -0.625 +2T2 O1 O1 O O 0 -0.677 4.244 -0.732 +2T2 C4 C4 C CH2 0 -2.044 2.841 0.632 +2T2 C5 C5 C CR5 0 -1.713 1.385 0.519 +2T2 C22 C22 C CR56 0 -2.489 0.367 -0.123 +2T2 C21 C21 C CR16 0 -3.712 0.368 -0.807 +2T2 C20 C20 C CR16 0 -4.191 -0.818 -1.315 +2T2 C19 C19 C CR16 0 -3.481 -2.007 -1.161 +2T2 C18 C18 C CR16 0 -2.276 -2.049 -0.496 +2T2 C17 C17 C CR56 0 -1.785 -0.850 0.023 +2T2 N7 N7 N NH0 0 -0.625 -0.575 0.724 +2T2 C6 C6 C CR15 0 -0.607 0.770 1.017 +2T2 C8 C8 C CH2 0 0.405 -1.532 1.116 +2T2 C9 C9 C CR6 0 1.821 -1.019 0.967 +2T2 C14 C14 C CR16 0 2.453 -1.047 -0.269 +2T2 C13 C13 C CR6 0 3.758 -0.578 -0.420 +2T2 C15 C15 C CSP 0 4.398 -0.616 -1.712 +2T2 C16 C16 C CSP 0 4.921 -0.647 -2.763 +2T2 C12 C12 C CR16 0 4.431 -0.076 0.689 +2T2 C11 C11 C CR16 0 3.807 -0.045 1.919 +2T2 C10 C10 C CR16 0 2.512 -0.514 2.056 +2T2 H2 H2 H H 0 -1.520 3.227 1.367 +2T2 H3 H3 H H 0 -2.991 2.932 0.873 +2T2 H4 H4 H H 0 -4.199 1.168 -0.914 +2T2 H5 H5 H H 0 -5.014 -0.827 -1.776 +2T2 H6 H6 H H 0 -3.834 -2.802 -1.520 +2T2 H7 H7 H H 0 -1.805 -2.856 -0.398 +2T2 H8 H8 H H 0 0.080 1.207 1.491 +2T2 H9 H9 H H 0 0.254 -1.783 2.051 +2T2 H10 H10 H H 0 0.310 -2.343 0.576 +2T2 H11 H11 H H 0 1.991 -1.390 -1.019 +2T2 H12 H12 H H 0 5.341 -0.671 -3.607 +2T2 H13 H13 H H 0 5.313 0.245 0.600 +2T2 H14 H14 H H 0 4.262 0.294 2.666 +2T2 H15 H15 H H 0 2.094 -0.489 2.902 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2T2 O3 O(CCO) +2T2 C2 C(CC[5a]HH)(O)2 +2T2 O1 O(CCO) +2T2 C4 C(C[5a]C[5a,6a]C[5a])(COO)(H)2 +2T2 C5 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>} +2T2 C22 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>} +2T2 C21 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +2T2 C20 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +2T2 C19 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +2T2 C18 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +2T2 C17 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>} +2T2 N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH){1|C<4>,1|H<1>,2|C<3>} +2T2 C6 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>} +2T2 C8 C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2 +2T2 C9 C[6a](C[6a]C[6a]H)2(CN[5a]HH){1|C<2>,1|C<3>,1|H<1>} +2T2 C14 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +2T2 C13 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|C<4>,1|H<1>} +2T2 C15 C(C[6a]C[6a]2)(CH) +2T2 C16 C(CC[6a])(H) +2T2 C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +2T2 C11 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|C<4>} +2T2 C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +2T2 H2 H(CC[5a]CH) +2T2 H3 H(CC[5a]CH) +2T2 H4 H(C[6a]C[5a,6a]C[6a]) +2T2 H5 H(C[6a]C[6a]2) +2T2 H6 H(C[6a]C[6a]2) +2T2 H7 H(C[6a]C[5a,6a]C[6a]) +2T2 H8 H(C[5a]C[5a]N[5a]) +2T2 H9 H(CC[6a]N[5a]H) +2T2 H10 H(CC[6a]N[5a]H) +2T2 H11 H(C[6a]C[6a]2) +2T2 H12 H(CC) +2T2 H13 H(C[6a]C[6a]2) +2T2 H14 H(C[6a]C[6a]2) +2T2 H15 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2T2 C12 C11 DOUBLE y 1.377 0.0109 1.377 0.0109 -2T2 C13 C12 SINGLE y 1.395 0.0100 1.395 0.0100 -2T2 C11 C10 SINGLE y 1.383 0.0105 1.383 0.0105 -2T2 C15 C16 TRIPLE n 1.177 0.0147 1.177 0.0147 -2T2 C13 C15 SINGLE n 1.442 0.0134 1.442 0.0134 -2T2 C14 C13 DOUBLE y 1.396 0.0119 1.396 0.0119 -2T2 C9 C10 DOUBLE y 1.384 0.0100 1.384 0.0100 -2T2 C9 C14 SINGLE y 1.385 0.0100 1.385 0.0100 -2T2 C8 C9 SINGLE n 1.510 0.0100 1.510 0.0100 -2T2 N7 C8 SINGLE n 1.459 0.0100 1.459 0.0100 -2T2 N7 C6 SINGLE y 1.390 0.0166 1.390 0.0166 -2T2 C17 N7 SINGLE y 1.381 0.0100 1.381 0.0100 -2T2 C5 C6 DOUBLE y 1.361 0.0100 1.361 0.0100 -2T2 C18 C17 SINGLE y 1.393 0.0100 1.393 0.0100 -2T2 C22 C17 DOUBLE y 1.413 0.0100 1.413 0.0100 -2T2 C19 C18 DOUBLE y 1.376 0.0100 1.376 0.0100 -2T2 C5 C22 SINGLE y 1.436 0.0100 1.436 0.0100 -2T2 C4 C5 SINGLE n 1.496 0.0100 1.496 0.0100 -2T2 C22 C21 SINGLE y 1.402 0.0100 1.402 0.0100 -2T2 C20 C19 SINGLE y 1.395 0.0112 1.395 0.0112 -2T2 C2 C4 SINGLE n 1.525 0.0126 1.525 0.0126 -2T2 C2 O1 DOUBLE n 1.244 0.0200 1.244 0.0200 -2T2 C21 C20 DOUBLE y 1.377 0.0100 1.377 0.0100 -2T2 O3 C2 SINGLE n 1.244 0.0200 1.244 0.0200 -2T2 C4 H2 SINGLE n 1.089 0.0100 0.982 0.0200 -2T2 C4 H3 SINGLE n 1.089 0.0100 0.982 0.0200 -2T2 C21 H4 SINGLE n 1.082 0.0130 0.944 0.0200 -2T2 C20 H5 SINGLE n 1.082 0.0130 0.944 0.0181 -2T2 C19 H6 SINGLE n 1.082 0.0130 0.941 0.0181 -2T2 C18 H7 SINGLE n 1.082 0.0130 0.941 0.0184 -2T2 C6 H8 SINGLE n 1.082 0.0130 0.945 0.0191 -2T2 C8 H9 SINGLE n 1.089 0.0100 0.979 0.0121 -2T2 C8 H10 SINGLE n 1.089 0.0100 0.979 0.0121 -2T2 C14 H11 SINGLE n 1.082 0.0130 0.944 0.0123 -2T2 C16 H12 SINGLE n 1.048 0.0100 0.940 0.0200 -2T2 C12 H13 SINGLE n 1.082 0.0130 0.941 0.0168 -2T2 C11 H14 SINGLE n 1.082 0.0130 0.938 0.0101 -2T2 C10 H15 SINGLE n 1.082 0.0130 0.944 0.0174 +2T2 C12 C11 DOUBLE y 1.380 0.0112 1.380 0.0112 +2T2 C13 C12 SINGLE y 1.392 0.0100 1.392 0.0100 +2T2 C11 C10 SINGLE y 1.383 0.0130 1.383 0.0130 +2T2 C15 C16 TRIPLE n 1.175 0.0200 1.175 0.0200 +2T2 C13 C15 SINGLE n 1.442 0.0154 1.442 0.0154 +2T2 C14 C13 DOUBLE y 1.395 0.0100 1.395 0.0100 +2T2 C9 C10 DOUBLE y 1.384 0.0100 1.384 0.0100 +2T2 C9 C14 SINGLE y 1.387 0.0100 1.387 0.0100 +2T2 C8 C9 SINGLE n 1.510 0.0100 1.510 0.0100 +2T2 N7 C8 SINGLE n 1.454 0.0100 1.454 0.0100 +2T2 N7 C6 SINGLE y 1.375 0.0100 1.375 0.0100 +2T2 C17 N7 SINGLE y 1.378 0.0100 1.378 0.0100 +2T2 C5 C6 DOUBLE y 1.361 0.0102 1.361 0.0102 +2T2 C18 C17 SINGLE y 1.393 0.0100 1.393 0.0100 +2T2 C22 C17 DOUBLE y 1.412 0.0100 1.412 0.0100 +2T2 C19 C18 DOUBLE y 1.377 0.0107 1.377 0.0107 +2T2 C5 C22 SINGLE y 1.433 0.0100 1.433 0.0100 +2T2 C4 C5 SINGLE n 1.497 0.0100 1.497 0.0100 +2T2 C22 C21 SINGLE y 1.402 0.0100 1.402 0.0100 +2T2 C20 C19 SINGLE y 1.394 0.0120 1.394 0.0120 +2T2 C2 C4 SINGLE n 1.531 0.0149 1.531 0.0149 +2T2 C2 O1 DOUBLE n 1.253 0.0138 1.253 0.0138 +2T2 C21 C20 DOUBLE y 1.377 0.0100 1.377 0.0100 +2T2 O3 C2 SINGLE n 1.253 0.0138 1.253 0.0138 +2T2 C4 H2 SINGLE n 1.092 0.0100 0.982 0.0200 +2T2 C4 H3 SINGLE n 1.092 0.0100 0.982 0.0200 +2T2 C21 H4 SINGLE n 1.085 0.0150 0.942 0.0199 +2T2 C20 H5 SINGLE n 1.085 0.0150 0.943 0.0167 +2T2 C19 H6 SINGLE n 1.085 0.0150 0.941 0.0176 +2T2 C18 H7 SINGLE n 1.085 0.0150 0.940 0.0157 +2T2 C6 H8 SINGLE n 1.085 0.0150 0.942 0.0200 +2T2 C8 H9 SINGLE n 1.092 0.0100 0.979 0.0122 +2T2 C8 H10 SINGLE n 1.092 0.0100 0.979 0.0122 +2T2 C14 H11 SINGLE n 1.085 0.0150 0.945 0.0132 +2T2 C16 H12 SINGLE n 1.044 0.0220 0.943 0.0200 +2T2 C12 H13 SINGLE n 1.085 0.0150 0.943 0.0163 +2T2 C11 H14 SINGLE n 1.085 0.0150 0.938 0.0100 +2T2 C10 H15 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -112,68 +154,69 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2T2 C4 C2 O1 117.315 1.72 -2T2 C4 C2 O3 117.315 1.72 -2T2 O1 C2 O3 125.371 1.75 -2T2 C5 C4 C2 112.079 2.81 -2T2 C5 C4 H2 108.953 1.50 -2T2 C5 C4 H3 108.953 1.50 -2T2 C2 C4 H2 108.731 1.50 -2T2 C2 C4 H3 108.731 1.50 -2T2 H2 C4 H3 107.797 1.50 -2T2 C6 C5 C22 106.563 1.50 -2T2 C6 C5 C4 126.573 1.50 -2T2 C22 C5 C4 126.864 1.50 -2T2 C17 C22 C5 107.228 1.50 -2T2 C17 C22 C21 118.761 1.50 -2T2 C5 C22 C21 134.012 1.50 -2T2 C22 C21 C20 118.831 1.50 -2T2 C22 C21 H4 120.498 1.50 -2T2 C20 C21 H4 120.670 1.50 -2T2 C19 C20 C21 121.227 1.50 -2T2 C19 C20 H5 119.309 1.50 -2T2 C21 C20 H5 119.464 1.50 -2T2 C18 C19 C20 121.643 1.50 -2T2 C18 C19 H6 119.124 1.50 -2T2 C20 C19 H6 119.233 1.50 -2T2 C17 C18 C19 117.300 1.50 -2T2 C17 C18 H7 121.267 1.50 -2T2 C19 C18 H7 121.433 1.50 -2T2 N7 C17 C18 130.336 1.50 -2T2 N7 C17 C22 107.425 1.50 -2T2 C18 C17 C22 122.239 1.50 -2T2 C8 N7 C6 124.337 1.50 -2T2 C8 N7 C17 125.410 2.28 -2T2 C6 N7 C17 108.355 1.50 -2T2 N7 C6 C5 110.787 1.50 -2T2 N7 C6 H8 124.248 1.74 -2T2 C5 C6 H8 124.965 1.50 -2T2 C9 C8 N7 112.900 1.65 -2T2 C9 C8 H9 108.961 1.50 -2T2 C9 C8 H10 108.961 1.50 -2T2 N7 C8 H9 108.841 1.50 -2T2 N7 C8 H10 108.841 1.50 -2T2 H9 C8 H10 107.872 1.50 -2T2 C10 C9 C14 119.052 1.50 -2T2 C10 C9 C8 120.718 1.50 -2T2 C14 C9 C8 120.236 1.66 -2T2 C13 C14 C9 121.185 1.50 -2T2 C13 C14 H11 119.436 1.50 -2T2 C9 C14 H11 119.379 1.50 -2T2 C12 C13 C15 120.624 1.50 -2T2 C12 C13 C14 118.901 1.50 -2T2 C15 C13 C14 120.476 1.50 -2T2 C16 C15 C13 178.059 1.50 -2T2 C15 C16 H12 178.126 3.00 -2T2 C11 C12 C13 120.158 1.50 -2T2 C11 C12 H13 119.892 1.50 -2T2 C13 C12 H13 119.950 1.50 -2T2 C12 C11 C10 120.085 1.50 -2T2 C12 C11 H14 119.957 1.50 -2T2 C10 C11 H14 119.957 1.50 -2T2 C11 C10 C9 120.613 1.50 -2T2 C11 C10 H15 119.697 1.50 -2T2 C9 C10 H15 119.690 1.50 +2T2 C4 C2 O1 117.724 3.00 +2T2 C4 C2 O3 117.716 3.00 +2T2 O1 C2 O3 124.544 2.16 +2T2 C5 C4 C2 115.773 1.50 +2T2 C5 C4 H2 109.328 2.48 +2T2 C5 C4 H3 109.328 2.48 +2T2 C2 C4 H2 108.334 1.50 +2T2 C2 C4 H3 108.334 1.50 +2T2 H2 C4 H3 107.898 3.00 +2T2 C6 C5 C22 106.323 1.50 +2T2 C6 C5 C4 126.316 1.95 +2T2 C22 C5 C4 127.361 1.50 +2T2 C17 C22 C5 107.135 1.50 +2T2 C17 C22 C21 118.868 1.50 +2T2 C5 C22 C21 133.996 1.50 +2T2 C22 C21 C20 118.818 1.50 +2T2 C22 C21 H4 120.476 1.50 +2T2 C20 C21 H4 120.706 1.50 +2T2 C19 C20 C21 121.235 1.50 +2T2 C19 C20 H5 119.344 1.50 +2T2 C21 C20 H5 119.421 1.50 +2T2 C18 C19 C20 121.581 1.50 +2T2 C18 C19 H6 119.151 1.50 +2T2 C20 C19 H6 119.269 1.50 +2T2 C17 C18 C19 117.263 1.50 +2T2 C17 C18 H7 121.349 1.50 +2T2 C19 C18 H7 121.388 1.50 +2T2 N7 C17 C18 130.098 1.50 +2T2 N7 C17 C22 107.666 1.50 +2T2 C18 C17 C22 122.236 1.50 +2T2 C8 N7 C6 125.474 1.99 +2T2 C8 N7 C17 125.982 1.50 +2T2 C6 N7 C17 108.544 1.50 +2T2 N7 C6 C5 110.331 1.50 +2T2 N7 C6 H8 124.775 1.50 +2T2 C5 C6 H8 124.894 1.50 +2T2 C9 C8 N7 113.436 1.50 +2T2 C9 C8 H9 108.901 1.50 +2T2 C9 C8 H10 108.901 1.50 +2T2 N7 C8 H9 108.828 1.50 +2T2 N7 C8 H10 108.828 1.50 +2T2 H9 C8 H10 107.841 1.50 +2T2 C10 C9 C14 118.825 1.50 +2T2 C10 C9 C8 120.667 2.37 +2T2 C14 C9 C8 120.508 3.00 +2T2 C13 C14 C9 121.036 1.50 +2T2 C13 C14 H11 119.555 1.50 +2T2 C9 C14 H11 119.410 1.50 +2T2 C12 C13 C15 120.537 1.50 +2T2 C12 C13 C14 119.292 1.50 +2T2 C15 C13 C14 120.172 1.50 +2T2 C16 C15 C13 180.000 3.00 +2T2 C15 C16 H12 180.000 3.00 +2T2 C11 C12 C13 120.080 1.50 +2T2 C11 C12 H13 119.939 1.50 +2T2 C13 C12 H13 119.980 1.50 +2T2 C12 C11 C10 120.174 1.50 +2T2 C12 C11 H14 119.913 1.50 +2T2 C10 C11 H14 119.913 1.50 +2T2 C11 C10 C9 120.593 1.50 +2T2 C11 C10 H15 119.711 1.50 +2T2 C9 C10 H15 119.696 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -184,84 +227,114 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2T2 const_52 C18 C17 N7 C8 0.000 10.0 2 -2T2 const_46 C5 C6 N7 C8 180.000 10.0 2 -2T2 sp2_sp3_8 C6 N7 C8 C9 -90.000 10.0 6 -2T2 sp2_sp3_2 C10 C9 C8 N7 -90.000 10.0 6 -2T2 const_54 C13 C14 C9 C8 180.000 10.0 2 -2T2 const_sp2_sp2_2 C11 C10 C9 C8 180.000 5.0 2 -2T2 const_19 C15 C13 C14 C9 180.000 10.0 2 -2T2 other_tor_2 C16 C15 C13 C12 90.000 10.0 1 -2T2 const_14 C11 C12 C13 C15 180.000 10.0 2 -2T2 other_tor_1 C13 C15 C16 H12 180.000 10.0 1 -2T2 const_sp2_sp2_9 C10 C11 C12 C13 0.000 5.0 2 -2T2 sp2_sp3_20 O1 C2 C4 C5 120.000 10.0 6 -2T2 const_sp2_sp2_5 C9 C10 C11 C12 0.000 5.0 2 -2T2 sp2_sp3_14 C6 C5 C4 C2 -90.000 10.0 6 -2T2 const_43 C4 C5 C6 N7 180.000 10.0 2 -2T2 const_58 C17 C22 C5 C4 180.000 10.0 2 -2T2 const_21 N7 C17 C22 C5 0.000 10.0 2 -2T2 const_61 C20 C21 C22 C17 0.000 10.0 2 -2T2 const_37 C19 C20 C21 C22 0.000 10.0 2 -2T2 const_33 C18 C19 C20 C21 0.000 10.0 2 -2T2 const_29 C17 C18 C19 C20 0.000 10.0 2 -2T2 const_27 N7 C17 C18 C19 180.000 10.0 2 +2T2 const_0 C18 C17 N7 C8 0.000 0.0 1 +2T2 const_1 C5 C6 N7 C8 180.000 0.0 1 +2T2 sp2_sp3_1 C6 N7 C8 C9 -90.000 20.0 6 +2T2 sp2_sp3_2 C10 C9 C8 N7 -90.000 20.0 6 +2T2 const_2 C13 C14 C9 C8 180.000 0.0 1 +2T2 const_3 C11 C10 C9 C8 180.000 0.0 1 +2T2 const_4 C15 C13 C14 C9 180.000 0.0 1 +2T2 const_5 C11 C12 C13 C15 180.000 0.0 1 +2T2 const_6 C10 C11 C12 C13 0.000 0.0 1 +2T2 sp2_sp3_3 O1 C2 C4 C5 120.000 20.0 6 +2T2 const_7 C9 C10 C11 C12 0.000 0.0 1 +2T2 sp2_sp3_4 C6 C5 C4 C2 -90.000 20.0 6 +2T2 const_8 C4 C5 C6 N7 180.000 0.0 1 +2T2 const_9 C17 C22 C5 C4 180.000 0.0 1 +2T2 const_10 N7 C17 C22 C5 0.000 0.0 1 +2T2 const_11 C20 C21 C22 C17 0.000 0.0 1 +2T2 const_12 C19 C20 C21 C22 0.000 0.0 1 +2T2 const_13 C18 C19 C20 C21 0.000 0.0 1 +2T2 const_14 C17 C18 C19 C20 0.000 0.0 1 +2T2 const_15 N7 C17 C18 C19 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2T2 plan-1 C17 0.020 -2T2 plan-1 C18 0.020 -2T2 plan-1 C19 0.020 -2T2 plan-1 C20 0.020 -2T2 plan-1 C21 0.020 -2T2 plan-1 C22 0.020 -2T2 plan-1 C4 0.020 -2T2 plan-1 C5 0.020 -2T2 plan-1 C6 0.020 -2T2 plan-1 C8 0.020 -2T2 plan-1 H4 0.020 -2T2 plan-1 H5 0.020 -2T2 plan-1 H6 0.020 -2T2 plan-1 H7 0.020 -2T2 plan-1 H8 0.020 -2T2 plan-1 N7 0.020 -2T2 plan-2 C10 0.020 -2T2 plan-2 C11 0.020 -2T2 plan-2 C12 0.020 -2T2 plan-2 C13 0.020 -2T2 plan-2 C14 0.020 -2T2 plan-2 C15 0.020 -2T2 plan-2 C8 0.020 -2T2 plan-2 C9 0.020 -2T2 plan-2 H11 0.020 -2T2 plan-2 H13 0.020 -2T2 plan-2 H14 0.020 -2T2 plan-2 H15 0.020 -2T2 plan-3 C2 0.020 -2T2 plan-3 C4 0.020 -2T2 plan-3 O1 0.020 -2T2 plan-3 O3 0.020 +2T2 plan-1 C17 0.020 +2T2 plan-1 C18 0.020 +2T2 plan-1 C21 0.020 +2T2 plan-1 C22 0.020 +2T2 plan-1 C4 0.020 +2T2 plan-1 C5 0.020 +2T2 plan-1 C6 0.020 +2T2 plan-1 C8 0.020 +2T2 plan-1 H8 0.020 +2T2 plan-1 N7 0.020 +2T2 plan-2 C17 0.020 +2T2 plan-2 C18 0.020 +2T2 plan-2 C19 0.020 +2T2 plan-2 C20 0.020 +2T2 plan-2 C21 0.020 +2T2 plan-2 C22 0.020 +2T2 plan-2 C5 0.020 +2T2 plan-2 H4 0.020 +2T2 plan-2 H5 0.020 +2T2 plan-2 H6 0.020 +2T2 plan-2 H7 0.020 +2T2 plan-2 N7 0.020 +2T2 plan-3 C10 0.020 +2T2 plan-3 C11 0.020 +2T2 plan-3 C12 0.020 +2T2 plan-3 C13 0.020 +2T2 plan-3 C14 0.020 +2T2 plan-3 C15 0.020 +2T2 plan-3 C8 0.020 +2T2 plan-3 C9 0.020 +2T2 plan-3 H11 0.020 +2T2 plan-3 H13 0.020 +2T2 plan-3 H14 0.020 +2T2 plan-3 H15 0.020 +2T2 plan-4 C2 0.020 +2T2 plan-4 C4 0.020 +2T2 plan-4 O1 0.020 +2T2 plan-4 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2T2 ring-1 C5 YES +2T2 ring-1 C22 YES +2T2 ring-1 C17 YES +2T2 ring-1 N7 YES +2T2 ring-1 C6 YES +2T2 ring-2 C22 YES +2T2 ring-2 C21 YES +2T2 ring-2 C20 YES +2T2 ring-2 C19 YES +2T2 ring-2 C18 YES +2T2 ring-2 C17 YES +2T2 ring-3 C9 YES +2T2 ring-3 C14 YES +2T2 ring-3 C13 YES +2T2 ring-3 C12 YES +2T2 ring-3 C11 YES +2T2 ring-3 C10 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2T2 SMILES ACDLabs 12.01 O=C(O)Cc2c1ccccc1n(c2)Cc3cccc(C#C)c3 -2T2 InChI InChI 1.03 InChI=1S/C19H15NO2/c1-2-14-6-5-7-15(10-14)12-20-13-16(11-19(21)22)17-8-3-4-9-18(17)20/h1,3-10,13H,11-12H2,(H,21,22) -2T2 InChIKey InChI 1.03 WFNGIMUEXODKKQ-UHFFFAOYSA-N -2T2 SMILES_CANONICAL CACTVS 3.385 OC(=O)Cc1cn(Cc2cccc(c2)C#C)c3ccccc13 -2T2 SMILES CACTVS 3.385 OC(=O)Cc1cn(Cc2cccc(c2)C#C)c3ccccc13 -2T2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C#Cc1cccc(c1)Cn2cc(c3c2cccc3)CC(=O)O -2T2 SMILES "OpenEye OEToolkits" 1.7.6 C#Cc1cccc(c1)Cn2cc(c3c2cccc3)CC(=O)O +2T2 SMILES ACDLabs 12.01 "O=C(O)Cc2c1ccccc1n(c2)Cc3cccc(C#C)c3" +2T2 InChI InChI 1.03 "InChI=1S/C19H15NO2/c1-2-14-6-5-7-15(10-14)12-20-13-16(11-19(21)22)17-8-3-4-9-18(17)20/h1,3-10,13H,11-12H2,(H,21,22)" +2T2 InChIKey InChI 1.03 WFNGIMUEXODKKQ-UHFFFAOYSA-N +2T2 SMILES_CANONICAL CACTVS 3.385 "OC(=O)Cc1cn(Cc2cccc(c2)C#C)c3ccccc13" +2T2 SMILES CACTVS 3.385 "OC(=O)Cc1cn(Cc2cccc(c2)C#C)c3ccccc13" +2T2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C#Cc1cccc(c1)Cn2cc(c3c2cccc3)CC(=O)O" +2T2 SMILES "OpenEye OEToolkits" 1.7.6 "C#Cc1cccc(c1)Cn2cc(c3c2cccc3)CC(=O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2T2 acedrg 243 "dictionary generator" -2T2 acedrg_database 11 "data source" -2T2 rdkit 2017.03.2 "Chemoinformatics tool" -2T2 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2T2 acedrg 326 "dictionary generator" +2T2 acedrg_database 12 "data source" +2T2 rdkit 2023.03.3 "Chemoinformatics tool" +2T2 servalcat 0.4.120 'optimization tool' diff --git a/2/2TC.cif b/2/2TC.cif index 596f678ad..93cc41d60 100644 --- a/2/2TC.cif +++ b/2/2TC.cif @@ -7,138 +7,197 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2TC 2TC (4S,4AS,6S,8AS)-6-[(1S)-7-CHLORO-4-HYDROXY-1-METHYL-3-OXO-1,3-DIHYDRO-2-BENZOFURAN-1-YL]-4-(DIMETHYLAMINO)-3,8A-DIHYDROXY-1,8-DIOXO-1,4,4A,5,6,7,8,8A-OCTAHYDRONAPHTHALENE-2-CARBONITRILE NON-POLYMER 53 32 . +2TC 2TC "(4S,4AS,6S,8AS)-6-[(1S)-7-CHLORO-4-HYDROXY-1-METHYL-3-OXO-1,3-DIHYDRO-2-BENZOFURAN-1-YL]-4-(DIMETHYLAMINO)-3,8A-DIHYDROXY-1,8-DIOXO-1,4,4A,5,6,7,8,8A-OCTAHYDRONAPHTHALENE-2-CARBONITRILE" NON-POLYMER 53 32 . data_comp_2TC loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2TC C1 C CR6 0 20.960 35.093 34.016 -2TC O1 O O 0 20.640 35.433 32.879 -2TC C2 C CR6 0 20.064 34.395 34.849 -2TC C21 C CSP 0 18.812 33.896 34.349 -2TC N21 N NSP 0 17.827 33.494 33.915 -2TC C3 C CR6 0 20.351 34.162 36.202 -2TC O3 O OH1 0 19.587 33.366 37.009 -2TC C4 C CH1 0 21.493 34.857 36.915 -2TC N4 N NT 0 22.230 33.876 37.773 -2TC C43 C CH3 0 23.066 32.866 37.122 -2TC C42 C CH3 0 22.941 34.465 38.911 -2TC C41 C CH1 0 22.419 35.719 36.008 -2TC C5 C CH2 0 22.124 37.204 36.211 -2TC C51 C CH1 0 23.005 38.173 35.408 -2TC C6 C CT 0 22.716 39.667 35.708 -2TC C62 C CH3 0 22.887 40.010 37.183 -2TC O6 O O2 0 21.316 39.956 35.362 -2TC C61 C CR56 0 23.481 40.644 34.852 -2TC C7 C CR6 0 24.844 40.919 34.783 -2TC C8 C CR16 0 25.301 41.888 33.887 -2TC C9 C CR16 0 24.403 42.575 33.068 -2TC C10 C CR6 0 23.034 42.300 33.135 -2TC O10 O OH1 0 22.134 42.965 32.337 -2TC C1A C CR56 0 22.586 41.325 34.038 -2TC O11 O O 0 20.184 41.082 33.806 -2TC C1B C CH2 0 22.886 37.819 33.919 -2TC C12 C CR6 0 23.158 36.370 33.642 -2TC O12 O O 0 23.930 36.029 32.775 -2TC C1C C CT 0 22.393 35.346 34.512 -2TC CL7 CL CL 0 25.994 40.081 35.790 -2TC C11 C CR5 0 21.241 40.832 34.325 -2TC O1C O OH1 0 23.051 34.086 34.339 -2TC H3 H H 0 19.271 33.678 37.746 -2TC H4 H H 0 21.073 35.490 37.550 -2TC H431 H H 0 22.578 32.453 36.384 -2TC H432 H H 0 23.309 32.175 37.769 -2TC H433 H H 0 23.879 33.286 36.779 -2TC H421 H H 0 23.698 34.991 38.588 -2TC H422 H H 0 23.267 33.756 39.499 -2TC H423 H H 0 22.336 35.044 39.414 -2TC H41 H H 0 23.350 35.581 36.323 -2TC H51C H H 0 21.176 37.368 35.978 -2TC H52C H H 0 22.224 37.407 37.174 -2TC H51 H H 0 23.941 38.003 35.673 -2TC H621 H H 0 22.981 40.970 37.289 -2TC H622 H H 0 23.679 39.569 37.528 -2TC H623 H H 0 22.110 39.708 37.678 -2TC H8 H H 0 26.216 42.079 33.835 -2TC H9 H H 0 24.718 43.230 32.463 -2TC H10 H H 0 21.396 43.257 32.671 -2TC H1B H H 0 23.519 38.352 33.395 -2TC H2B H H 0 21.984 38.031 33.600 -2TC H1C H H 0 23.852 34.108 34.554 +2TC C1 C1 C CR6 0 21.221 34.944 33.976 +2TC O1 O1 O O 0 21.068 35.111 32.769 +2TC C2 C2 C CR6 0 20.178 34.392 34.758 +2TC C21 C21 C CSP 0 18.952 33.922 34.161 +2TC N21 N21 N NSP 0 17.979 33.550 33.688 +2TC C3 C3 C CR6 0 20.278 34.281 36.162 +2TC O3 O3 O OH1 0 19.301 33.688 36.882 +2TC C4 C4 C CH1 0 21.435 34.841 36.981 +2TC N4 N4 N N30 0 21.982 33.780 37.875 +2TC C43 C43 C CH3 0 22.699 32.609 37.311 +2TC C42 C42 C CH3 0 22.549 34.198 39.184 +2TC C41 C41 C CH1 0 22.432 35.703 36.137 +2TC C5 C5 C CH2 0 22.132 37.213 36.255 +2TC C51 C51 C CH1 0 23.051 38.191 35.492 +2TC C6 C6 C CT 0 22.771 39.723 35.696 +2TC C62 C62 C CH3 0 22.947 40.265 37.115 +2TC O6 O6 O O 0 21.357 39.973 35.409 +2TC C61 C61 C CR56 0 23.489 40.681 34.755 +2TC C7 C7 C CR6 0 24.836 40.935 34.547 +2TC C8 C8 C CR16 0 25.216 41.881 33.597 +2TC C9 C9 C CR16 0 24.259 42.558 32.857 +2TC C10 C10 C CR6 0 22.904 42.307 33.051 +2TC O10 O10 O OH1 0 21.986 42.983 32.314 +2TC C1A C1A C CR56 0 22.532 41.358 34.006 +2TC O11 O11 O O 0 20.112 41.213 34.032 +2TC C1B C1B C CH2 0 23.099 37.766 34.006 +2TC C12 C12 C CR6 0 23.372 36.302 33.759 +2TC O12 O12 O O 0 24.171 35.953 32.916 +2TC C1C C1C C CT 0 22.583 35.287 34.604 +2TC CL7 CL7 CL CL 0 26.078 40.115 35.449 +2TC C11 C11 C CR5 0 21.208 40.896 34.419 +2TC O1C O1C O OH1 0 23.346 34.074 34.521 +2TC H3 H3 H H 0 19.444 33.658 37.740 +2TC H4 H4 H H 0 21.019 35.466 37.628 +2TC H431 H431 H H 0 22.261 32.310 36.493 +2TC H432 H432 H H 0 22.696 31.874 37.954 +2TC H433 H433 H H 0 23.621 32.855 37.103 +2TC H421 H421 H H 0 22.618 33.427 39.780 +2TC H422 H422 H H 0 21.969 34.861 39.605 +2TC H423 H423 H H 0 23.435 34.586 39.051 +2TC H41 H41 H H 0 23.321 35.588 36.552 +2TC H51C H51C H H 0 22.161 37.453 37.215 +2TC H52C H52C H H 0 21.201 37.367 35.954 +2TC H51 H51 H H 0 23.955 38.023 35.862 +2TC H621 H621 H H 0 22.769 41.220 37.126 +2TC H622 H622 H H 0 23.857 40.104 37.414 +2TC H623 H623 H H 0 22.327 39.821 37.716 +2TC H8 H8 H H 0 26.127 42.060 33.456 +2TC H9 H9 H H 0 24.526 43.196 32.215 +2TC H10 H10 H H 0 21.181 42.784 32.481 +2TC H1B H1B H H 0 23.794 38.278 33.549 +2TC H2B H2B H H 0 22.248 37.996 33.581 +2TC H1C H1C H H 0 24.136 34.149 34.796 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2TC C1 C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]C)(O){1|H<1>,1|O<1>,1|O<2>,3|C<4>} +2TC O1 O(C[6]C[6,6]C[6]) +2TC C2 C[6](C[6]C[6,6]O)(C[6]C[6]O)(CN){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<2>} +2TC C21 C(C[6]C[6]2)(N) +2TC N21 N(CC[6]) +2TC C3 C[6](C[6]C[6,6]HN)(C[6]C[6]C)(OH){1|H<1>,1|O<1>,2|C<4>} +2TC O3 O(C[6]C[6]2)(H) +2TC C4 C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(NCC)(H){1|C<2>,1|C<4>,1|O<2>,2|C<3>,2|H<1>} +2TC N4 N(C[6]C[6,6]C[6]H)(CH3)2 +2TC C43 C(NC[6]C)(H)3 +2TC C42 C(NC[6]C)(H)3 +2TC C41 C[6,6](C[6,6]C[6]2O)(C[6]C[6]HH)(C[6]C[6]HN)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>,2|O<1>} +2TC C5 C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5]C[6]H)(H)2{1|C<4>,1|N<3>,2|O<2>,3|H<1>,4|C<3>} +2TC C51 C[6](C[5]C[5,6a]O[5]C)(C[6]C[6,6]HH)(C[6]C[6]HH)(H){1|H<1>,1|O<1>,2|C<4>,3|C<3>} +2TC C6 C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]2H)(O[5]C[5])(CH3){1|Cl<1>,1|C<4>,1|O<1>,3|C<3>,4|H<1>} +2TC C62 C(C[5]C[5,6a]C[6]O[5])(H)3 +2TC O6 O[5](C[5]C[5,6a]C[6]C)(C[5]C[5,6a]O){1|H<1>,2|C<3>,2|C<4>} +2TC C61 C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6]O[5]C)(C[6a]C[6a]Cl){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>} +2TC C7 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(Cl){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +2TC C8 C[6a](C[6a]C[5,6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|O<2>} +2TC C9 C[6a](C[6a]C[5,6a]O)(C[6a]C[6a]H)(H){1|Cl<1>,2|C<3>} +2TC C10 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(OH){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>} +2TC O10 O(C[6a]C[5,6a]C[6a])(H) +2TC C1A C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]O)(C[5]O[5]O){1|Cl<1>,1|C<3>,1|H<1>,2|C<4>} +2TC O11 O(C[5]C[5,6a]O[5]) +2TC C1B C[6](C[6]C[5]C[6]H)(C[6]C[6,6]O)(H)2{2|C<3>,2|C<4>,2|H<1>,2|O<2>} +2TC C12 C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(O){1|C<3>,1|O<1>,2|H<1>,3|C<4>} +2TC O12 O(C[6]C[6,6]C[6]) +2TC C1C C[6,6](C[6,6]C[6]2H)(C[6]C[6]O)2(OH){1|C<2>,1|C<3>,1|C<4>,1|N<3>,5|H<1>} +2TC CL7 Cl(C[6a]C[5,6a]C[6a]) +2TC C11 C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(O){1|O<2>,2|C<3>,2|C<4>} +2TC O1C O(C[6,6]C[6,6]C[6]2)(H) +2TC H3 H(OC[6]) +2TC H4 H(C[6]C[6,6]C[6]N) +2TC H431 H(CHHN) +2TC H432 H(CHHN) +2TC H433 H(CHHN) +2TC H421 H(CHHN) +2TC H422 H(CHHN) +2TC H423 H(CHHN) +2TC H41 H(C[6,6]C[6,6]C[6]2) +2TC H51C H(C[6]C[6,6]C[6]H) +2TC H52C H(C[6]C[6,6]C[6]H) +2TC H51 H(C[6]C[5]C[6]2) +2TC H621 H(CC[5]HH) +2TC H622 H(CC[5]HH) +2TC H623 H(CC[5]HH) +2TC H8 H(C[6a]C[6a]2) +2TC H9 H(C[6a]C[6a]2) +2TC H10 H(OC[6a]) +2TC H1B H(C[6]C[6]2H) +2TC H2B H(C[6]C[6]2H) +2TC H1C H(OC[6,6]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2TC C1 O1 DOUBLE n 1.225 0.0164 1.225 0.0164 -2TC C1 C2 SINGLE n 1.407 0.0200 1.407 0.0200 -2TC C1 C1C SINGLE n 1.525 0.0200 1.525 0.0200 -2TC C2 C21 SINGLE n 1.435 0.0100 1.435 0.0100 -2TC C2 C3 DOUBLE n 1.398 0.0200 1.398 0.0200 -2TC C21 N21 TRIPLE n 1.149 0.0200 1.149 0.0200 -2TC C3 O3 SINGLE n 1.362 0.0200 1.362 0.0200 -2TC C3 C4 SINGLE n 1.510 0.0100 1.510 0.0100 -2TC C4 N4 SINGLE n 1.478 0.0153 1.478 0.0153 -2TC C4 C41 SINGLE n 1.542 0.0100 1.542 0.0100 -2TC N4 C42 SINGLE n 1.461 0.0113 1.461 0.0113 -2TC N4 C43 SINGLE n 1.461 0.0113 1.461 0.0113 -2TC C41 C5 SINGLE n 1.521 0.0104 1.521 0.0104 -2TC C41 C1C SINGLE n 1.525 0.0120 1.525 0.0120 -2TC C5 C51 SINGLE n 1.532 0.0104 1.532 0.0104 -2TC C51 C6 SINGLE n 1.534 0.0160 1.534 0.0160 -2TC C51 C1B SINGLE n 1.533 0.0100 1.533 0.0100 -2TC C6 C62 SINGLE n 1.522 0.0100 1.522 0.0100 -2TC C6 O6 SINGLE n 1.467 0.0133 1.467 0.0133 -2TC C6 C61 SINGLE n 1.504 0.0161 1.504 0.0161 -2TC O6 C11 SINGLE n 1.357 0.0112 1.357 0.0112 -2TC C61 C7 DOUBLE y 1.388 0.0100 1.388 0.0100 -2TC C61 C1A SINGLE y 1.387 0.0100 1.387 0.0100 -2TC C7 C8 SINGLE y 1.392 0.0108 1.392 0.0108 -2TC C7 CL7 SINGLE n 1.743 0.0100 1.743 0.0100 -2TC C8 C9 DOUBLE y 1.392 0.0114 1.392 0.0114 -2TC C9 C10 SINGLE y 1.393 0.0119 1.393 0.0119 -2TC C10 O10 SINGLE n 1.374 0.0155 1.374 0.0155 -2TC C10 C1A DOUBLE y 1.398 0.0110 1.398 0.0110 -2TC C1A C11 SINGLE n 1.462 0.0130 1.462 0.0130 -2TC O11 C11 DOUBLE n 1.204 0.0100 1.204 0.0100 -2TC C1B C12 SINGLE n 1.500 0.0102 1.500 0.0102 -2TC C12 O12 DOUBLE n 1.209 0.0100 1.209 0.0100 -2TC C12 C1C SINGLE n 1.541 0.0100 1.541 0.0100 -2TC C1C O1C SINGLE n 1.431 0.0100 1.431 0.0100 -2TC O3 H3 SINGLE n 0.966 0.0059 0.861 0.0200 -2TC C4 H4 SINGLE n 1.089 0.0100 0.990 0.0163 -2TC C43 H431 SINGLE n 1.089 0.0100 0.977 0.0113 -2TC C43 H432 SINGLE n 1.089 0.0100 0.977 0.0113 -2TC C43 H433 SINGLE n 1.089 0.0100 0.977 0.0113 -2TC C42 H421 SINGLE n 1.089 0.0100 0.977 0.0113 -2TC C42 H422 SINGLE n 1.089 0.0100 0.977 0.0113 -2TC C42 H423 SINGLE n 1.089 0.0100 0.977 0.0113 -2TC C41 H41 SINGLE n 1.089 0.0100 0.994 0.0200 -2TC C5 H51C SINGLE n 1.089 0.0100 0.990 0.0100 -2TC C5 H52C SINGLE n 1.089 0.0100 0.990 0.0100 -2TC C51 H51 SINGLE n 1.089 0.0100 0.988 0.0163 -2TC C62 H621 SINGLE n 1.089 0.0100 0.970 0.0163 -2TC C62 H622 SINGLE n 1.089 0.0100 0.970 0.0163 -2TC C62 H623 SINGLE n 1.089 0.0100 0.970 0.0163 -2TC C8 H8 SINGLE n 1.082 0.0130 0.936 0.0108 -2TC C9 H9 SINGLE n 1.082 0.0130 0.946 0.0163 -2TC O10 H10 SINGLE n 0.966 0.0059 0.861 0.0200 -2TC C1B H1B SINGLE n 1.089 0.0100 0.980 0.0168 -2TC C1B H2B SINGLE n 1.089 0.0100 0.980 0.0168 -2TC O1C H1C SINGLE n 0.970 0.0120 0.828 0.0200 +2TC C1 O1 DOUBLE n 1.224 0.0156 1.224 0.0156 +2TC C1 C2 SINGLE n 1.400 0.0200 1.400 0.0200 +2TC C1 C1C SINGLE n 1.518 0.0200 1.518 0.0200 +2TC C2 C21 SINGLE n 1.438 0.0144 1.438 0.0144 +2TC C2 C3 DOUBLE n 1.392 0.0200 1.392 0.0200 +2TC C21 N21 TRIPLE n 1.144 0.0100 1.144 0.0100 +2TC C3 O3 SINGLE n 1.329 0.0200 1.329 0.0200 +2TC C3 C4 SINGLE n 1.513 0.0106 1.513 0.0106 +2TC C4 N4 SINGLE n 1.470 0.0112 1.470 0.0112 +2TC C4 C41 SINGLE n 1.543 0.0111 1.543 0.0111 +2TC N4 C42 SINGLE n 1.462 0.0137 1.462 0.0137 +2TC N4 C43 SINGLE n 1.462 0.0137 1.462 0.0137 +2TC C41 C5 SINGLE n 1.532 0.0100 1.532 0.0100 +2TC C41 C1C SINGLE n 1.544 0.0196 1.544 0.0196 +2TC C5 C51 SINGLE n 1.531 0.0100 1.531 0.0100 +2TC C51 C6 SINGLE n 1.540 0.0139 1.540 0.0139 +2TC C51 C1B SINGLE n 1.537 0.0100 1.537 0.0100 +2TC C6 C62 SINGLE n 1.522 0.0100 1.522 0.0100 +2TC C6 O6 SINGLE n 1.462 0.0100 1.462 0.0100 +2TC C6 C61 SINGLE n 1.512 0.0129 1.512 0.0129 +2TC O6 C11 SINGLE n 1.361 0.0100 1.361 0.0100 +2TC C61 C7 DOUBLE y 1.383 0.0100 1.383 0.0100 +2TC C61 C1A SINGLE y 1.391 0.0100 1.391 0.0100 +2TC C7 C8 SINGLE y 1.393 0.0100 1.393 0.0100 +2TC C7 CL7 SINGLE n 1.739 0.0100 1.739 0.0100 +2TC C8 C9 DOUBLE y 1.388 0.0112 1.388 0.0112 +2TC C9 C10 SINGLE y 1.392 0.0100 1.392 0.0100 +2TC C10 O10 SINGLE n 1.354 0.0100 1.354 0.0100 +2TC C10 C1A DOUBLE y 1.393 0.0100 1.393 0.0100 +2TC C1A C11 SINGLE n 1.461 0.0104 1.461 0.0104 +2TC O11 C11 DOUBLE n 1.205 0.0100 1.205 0.0100 +2TC C1B C12 SINGLE n 1.495 0.0200 1.495 0.0200 +2TC C12 O12 DOUBLE n 1.212 0.0100 1.212 0.0100 +2TC C12 C1C SINGLE n 1.530 0.0101 1.530 0.0101 +2TC C1C O1C SINGLE n 1.429 0.0148 1.429 0.0148 +2TC O3 H3 SINGLE n 0.966 0.0059 0.867 0.0200 +2TC C4 H4 SINGLE n 1.092 0.0100 0.990 0.0171 +2TC C43 H431 SINGLE n 1.092 0.0100 0.974 0.0200 +2TC C43 H432 SINGLE n 1.092 0.0100 0.974 0.0200 +2TC C43 H433 SINGLE n 1.092 0.0100 0.974 0.0200 +2TC C42 H421 SINGLE n 1.092 0.0100 0.974 0.0200 +2TC C42 H422 SINGLE n 1.092 0.0100 0.974 0.0200 +2TC C42 H423 SINGLE n 1.092 0.0100 0.974 0.0200 +2TC C41 H41 SINGLE n 1.092 0.0100 0.988 0.0180 +2TC C5 H51C SINGLE n 1.092 0.0100 0.990 0.0100 +2TC C5 H52C SINGLE n 1.092 0.0100 0.990 0.0100 +2TC C51 H51 SINGLE n 1.092 0.0100 0.990 0.0169 +2TC C62 H621 SINGLE n 1.092 0.0100 0.971 0.0172 +2TC C62 H622 SINGLE n 1.092 0.0100 0.971 0.0172 +2TC C62 H623 SINGLE n 1.092 0.0100 0.971 0.0172 +2TC C8 H8 SINGLE n 1.085 0.0150 0.939 0.0140 +2TC C9 H9 SINGLE n 1.085 0.0150 0.944 0.0136 +2TC O10 H10 SINGLE n 0.966 0.0059 0.847 0.0200 +2TC C1B H1B SINGLE n 1.092 0.0100 0.978 0.0200 +2TC C1B H2B SINGLE n 1.092 0.0100 0.978 0.0200 +2TC O1C H1C SINGLE n 0.972 0.0180 0.835 0.0200 loop_ _chem_comp_angle.comp_id @@ -147,107 +206,107 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2TC O1 C1 C2 120.320 1.50 -2TC O1 C1 C1C 118.667 1.50 -2TC C2 C1 C1C 121.012 3.00 -2TC C1 C2 C21 120.223 3.00 -2TC C1 C2 C3 122.896 1.50 -2TC C21 C2 C3 116.881 1.50 -2TC C2 C21 N21 177.512 1.74 -2TC C2 C3 O3 122.591 3.00 -2TC C2 C3 C4 123.268 3.00 -2TC O3 C3 C4 114.141 3.00 -2TC C3 O3 H3 120.000 3.00 -2TC C3 C4 N4 110.455 3.00 -2TC C3 C4 C41 112.233 2.39 -2TC C3 C4 H4 108.907 1.50 -2TC N4 C4 C41 111.740 2.49 -2TC N4 C4 H4 107.382 1.55 -2TC C41 C4 H4 107.454 1.50 -2TC C4 N4 C42 113.790 2.53 -2TC C4 N4 C43 113.790 2.53 -2TC C42 N4 C43 110.320 1.50 -2TC N4 C43 H431 109.580 1.59 -2TC N4 C43 H432 109.580 1.59 -2TC N4 C43 H433 109.580 1.59 -2TC H431 C43 H432 109.377 1.50 -2TC H431 C43 H433 109.377 1.50 -2TC H432 C43 H433 109.377 1.50 -2TC N4 C42 H421 109.580 1.59 -2TC N4 C42 H422 109.580 1.59 -2TC N4 C42 H423 109.580 1.59 -2TC H421 C42 H422 109.377 1.50 -2TC H421 C42 H423 109.377 1.50 -2TC H422 C42 H423 109.377 1.50 -2TC C4 C41 C5 112.399 2.36 -2TC C4 C41 C1C 109.825 1.95 -2TC C4 C41 H41 107.011 1.75 -2TC C5 C41 C1C 109.825 1.95 -2TC C5 C41 H41 106.468 1.50 -2TC C1C C41 H41 107.219 1.50 -2TC C41 C5 C51 114.782 1.75 -2TC C41 C5 H51C 109.132 1.50 -2TC C41 C5 H52C 109.132 1.50 -2TC C51 C5 H51C 109.313 1.50 -2TC C51 C5 H52C 109.313 1.50 -2TC H51C C5 H52C 107.593 1.50 -2TC C5 C51 C6 112.371 2.45 -2TC C5 C51 C1B 109.685 1.50 -2TC C5 C51 H51 107.645 1.50 -2TC C6 C51 C1B 112.371 2.45 -2TC C6 C51 H51 107.385 1.52 -2TC C1B C51 H51 107.540 1.50 -2TC C51 C6 C62 111.913 2.06 -2TC C51 C6 O6 109.066 1.71 -2TC C51 C6 C61 113.043 2.99 -2TC C62 C6 O6 107.514 1.50 -2TC C62 C6 C61 112.145 2.32 -2TC O6 C6 C61 103.470 1.50 -2TC C6 C62 H621 109.459 1.50 -2TC C6 C62 H622 109.459 1.50 -2TC C6 C62 H623 109.459 1.50 -2TC H621 C62 H622 109.422 1.50 -2TC H621 C62 H623 109.422 1.50 -2TC H622 C62 H623 109.422 1.50 -2TC C6 O6 C11 109.925 1.50 -2TC C6 C61 C7 129.495 2.17 -2TC C6 C61 C1A 110.245 1.65 -2TC C7 C61 C1A 120.260 1.50 -2TC C61 C7 C8 119.463 1.50 -2TC C61 C7 CL7 121.149 1.50 -2TC C8 C7 CL7 119.388 1.50 -2TC C7 C8 C9 120.474 1.50 -2TC C7 C8 H8 119.794 1.50 -2TC C9 C8 H8 119.732 1.50 -2TC C8 C9 C10 120.407 1.50 -2TC C8 C9 H9 120.063 1.50 -2TC C10 C9 H9 119.530 1.50 -2TC C9 C10 O10 121.157 3.00 -2TC C9 C10 C1A 118.785 1.52 -2TC O10 C10 C1A 120.058 3.00 -2TC C10 O10 H10 120.000 3.00 -2TC C61 C1A C10 120.611 1.50 -2TC C61 C1A C11 108.782 1.50 -2TC C10 C1A C11 130.607 1.50 -2TC C51 C1B C12 113.043 1.92 -2TC C51 C1B H1B 109.889 1.50 -2TC C51 C1B H2B 109.889 1.50 -2TC C12 C1B H1B 108.744 1.50 -2TC C12 C1B H2B 108.744 1.50 -2TC H1B C1B H2B 107.877 1.50 -2TC C1B C12 O12 121.923 1.50 -2TC C1B C12 C1C 116.095 1.88 -2TC O12 C12 C1C 121.982 1.93 -2TC C1 C1C C41 110.480 1.50 -2TC C1 C1C C12 109.777 3.00 -2TC C1 C1C O1C 107.327 2.76 -2TC C41 C1C C12 110.086 2.10 -2TC C41 C1C O1C 108.431 1.50 -2TC C12 C1C O1C 107.092 3.00 -2TC O6 C11 C1A 108.119 1.50 -2TC O6 C11 O11 120.920 1.50 -2TC C1A C11 O11 130.960 1.50 -2TC C1C O1C H1C 111.329 3.00 +2TC O1 C1 C2 120.517 2.35 +2TC O1 C1 C1C 118.463 1.81 +2TC C2 C1 C1C 121.020 3.00 +2TC C1 C2 C21 121.510 3.00 +2TC C1 C2 C3 122.422 2.73 +2TC C21 C2 C3 116.067 1.81 +2TC C2 C21 N21 180.000 3.00 +2TC C2 C3 O3 122.453 3.00 +2TC C2 C3 C4 123.206 3.00 +2TC O3 C3 C4 114.341 1.50 +2TC C3 O3 H3 109.450 3.00 +2TC C3 C4 N4 110.120 3.00 +2TC C3 C4 C41 112.312 3.00 +2TC C3 C4 H4 108.233 1.50 +2TC N4 C4 C41 113.999 2.99 +2TC N4 C4 H4 106.057 2.52 +2TC C41 C4 H4 107.445 1.75 +2TC C4 N4 C42 113.971 3.00 +2TC C4 N4 C43 113.971 3.00 +2TC C42 N4 C43 110.978 3.00 +2TC N4 C43 H431 109.488 1.50 +2TC N4 C43 H432 109.488 1.50 +2TC N4 C43 H433 109.488 1.50 +2TC H431 C43 H432 109.370 1.93 +2TC H431 C43 H433 109.370 1.93 +2TC H432 C43 H433 109.370 1.93 +2TC N4 C42 H421 109.488 1.50 +2TC N4 C42 H422 109.488 1.50 +2TC N4 C42 H423 109.488 1.50 +2TC H421 C42 H422 109.370 1.93 +2TC H421 C42 H423 109.370 1.93 +2TC H422 C42 H423 109.370 1.93 +2TC C4 C41 C5 111.222 1.94 +2TC C4 C41 C1C 110.011 3.00 +2TC C4 C41 H41 107.222 2.35 +2TC C5 C41 C1C 110.011 3.00 +2TC C5 C41 H41 106.389 2.85 +2TC C1C C41 H41 107.291 1.51 +2TC C41 C5 C51 114.044 3.00 +2TC C41 C5 H51C 109.225 1.50 +2TC C41 C5 H52C 109.225 1.50 +2TC C51 C5 H51C 109.306 1.50 +2TC C51 C5 H52C 109.306 1.50 +2TC H51C C5 H52C 107.609 1.50 +2TC C5 C51 C6 112.382 3.00 +2TC C5 C51 C1B 109.612 1.50 +2TC C5 C51 H51 106.995 2.90 +2TC C6 C51 C1B 112.382 3.00 +2TC C6 C51 H51 107.237 1.70 +2TC C1B C51 H51 107.411 1.50 +2TC C51 C6 C62 112.190 3.00 +2TC C51 C6 O6 108.871 3.00 +2TC C51 C6 C61 114.143 3.00 +2TC C62 C6 O6 106.867 2.80 +2TC C62 C6 C61 111.990 3.00 +2TC O6 C6 C61 103.596 1.86 +2TC C6 C62 H621 109.468 1.50 +2TC C6 C62 H622 109.468 1.50 +2TC C6 C62 H623 109.468 1.50 +2TC H621 C62 H622 109.323 1.99 +2TC H621 C62 H623 109.323 1.99 +2TC H622 C62 H623 109.323 1.99 +2TC C6 O6 C11 109.712 1.50 +2TC C6 C61 C7 129.520 3.00 +2TC C6 C61 C1A 110.215 2.94 +2TC C7 C61 C1A 120.265 1.50 +2TC C61 C7 C8 119.574 1.50 +2TC C61 C7 CL7 121.097 1.55 +2TC C8 C7 CL7 119.329 1.50 +2TC C7 C8 C9 120.420 1.50 +2TC C7 C8 H8 119.842 1.50 +2TC C9 C8 H8 119.738 1.50 +2TC C8 C9 C10 120.557 1.50 +2TC C8 C9 H9 119.891 1.50 +2TC C10 C9 H9 119.552 1.50 +2TC C9 C10 O10 121.418 3.00 +2TC C9 C10 C1A 118.352 1.50 +2TC O10 C10 C1A 120.230 1.50 +2TC C10 O10 H10 109.889 3.00 +2TC C61 C1A C10 120.832 1.50 +2TC C61 C1A C11 108.976 1.50 +2TC C10 C1A C11 130.192 1.50 +2TC C51 C1B C12 113.668 3.00 +2TC C51 C1B H1B 109.374 1.50 +2TC C51 C1B H2B 109.374 1.50 +2TC C12 C1B H1B 108.634 1.50 +2TC C12 C1B H2B 108.634 1.50 +2TC H1B C1B H2B 107.841 2.09 +2TC C1B C12 O12 121.960 1.50 +2TC C1B C12 C1C 115.689 3.00 +2TC O12 C12 C1C 122.352 1.50 +2TC C1 C1C C41 110.155 1.50 +2TC C1 C1C C12 109.143 3.00 +2TC C1 C1C O1C 107.398 3.00 +2TC C41 C1C C12 109.988 3.00 +2TC C41 C1C O1C 108.321 1.50 +2TC C12 C1C O1C 104.260 1.50 +2TC O6 C11 C1A 108.110 1.50 +2TC O6 C11 O11 120.919 1.50 +2TC C1A C11 O11 130.970 1.99 +2TC C1C O1C H1C 110.709 3.00 loop_ _chem_comp_tor.comp_id @@ -259,36 +318,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2TC sp2_sp2_10 O1 C1 C2 C21 0.000 5.0 2 -2TC sp2_sp3_24 O1 C1 C1C O1C 60.000 10.0 6 -2TC sp3_sp3_7 C4 C41 C5 C51 -60.000 10.0 3 -2TC sp3_sp3_46 O1C C1C C41 C4 180.000 10.0 3 -2TC sp3_sp3_14 C41 C5 C51 C6 60.000 10.0 3 -2TC sp3_sp3_67 C5 C51 C6 C62 180.000 10.0 3 -2TC sp3_sp3_22 C12 C1B C51 C5 60.000 10.0 3 -2TC sp3_sp3_76 C51 C6 C62 H621 180.000 10.0 3 -2TC sp3_sp3_3 C62 C6 O6 C11 -60.000 10.0 3 -2TC sp2_sp3_30 C7 C61 C6 C62 60.000 10.0 6 -2TC sp2_sp2_2 O11 C11 O6 C6 180.000 5.0 2 -2TC const_sp2_sp2_4 C6 C61 C7 CL7 0.000 5.0 2 -2TC const_22 C10 C1A C61 C6 180.000 10.0 2 -2TC const_sp2_sp2_7 CL7 C7 C8 C9 180.000 5.0 2 -2TC const_sp2_sp2_9 C7 C8 C9 C10 0.000 5.0 2 -2TC const_15 O10 C10 C9 C8 180.000 10.0 2 -2TC sp2_sp2_17 C9 C10 O10 H10 180.000 5.0 2 -2TC const_19 O10 C10 C1A C61 180.000 10.0 2 -2TC sp2_sp2_5 O11 C11 C1A C61 180.000 5.0 2 -2TC sp2_sp3_4 O12 C12 C1B C51 180.000 10.0 6 -2TC sp2_sp3_12 O12 C12 C1C O1C 60.000 10.0 6 -2TC sp3_sp3_85 C1 C1C O1C H1C 180.000 10.0 3 -2TC other_tor_1 N21 C21 C2 C1 90.000 10.0 1 -2TC sp2_sp2_14 C21 C2 C3 O3 0.000 5.0 2 -2TC sp2_sp2_15 C2 C3 O3 H3 180.000 5.0 2 -2TC sp2_sp3_17 O3 C3 C4 N4 -60.000 10.0 6 -2TC sp3_sp3_35 N4 C4 C41 C5 -60.000 10.0 3 -2TC sp3_sp3_50 C3 C4 N4 C42 -60.000 10.0 3 -2TC sp3_sp3_56 H421 C42 N4 C43 -60.000 10.0 3 -2TC sp3_sp3_61 H431 C43 N4 C42 180.000 10.0 3 +2TC sp2_sp2_1 O1 C1 C2 C21 0.000 5.0 1 +2TC sp2_sp3_1 O1 C1 C1C O1C 60.000 20.0 6 +2TC sp3_sp3_1 C4 C41 C5 C51 -60.000 10.0 3 +2TC sp3_sp3_2 O1C C1C C41 C4 180.000 10.0 3 +2TC sp3_sp3_3 C41 C5 C51 C6 60.000 10.0 3 +2TC sp3_sp3_4 C5 C51 C6 C62 180.000 10.0 3 +2TC sp3_sp3_5 C12 C1B C51 C5 60.000 10.0 3 +2TC sp3_sp3_6 C51 C6 C62 H621 180.000 10.0 3 +2TC sp2_sp3_2 C62 C6 O6 C11 -60.000 20.0 3 +2TC sp2_sp3_3 C7 C61 C6 C62 60.000 20.0 6 +2TC sp2_sp2_2 O11 C11 O6 C6 180.000 5.0 1 +2TC const_0 C6 C61 C7 CL7 0.000 0.0 1 +2TC const_1 C10 C1A C61 C6 180.000 0.0 1 +2TC const_2 CL7 C7 C8 C9 180.000 0.0 1 +2TC const_3 C7 C8 C9 C10 0.000 0.0 1 +2TC const_4 O10 C10 C9 C8 180.000 0.0 1 +2TC sp2_sp2_3 C9 C10 O10 H10 180.000 5.0 2 +2TC const_5 O10 C10 C1A C61 180.000 0.0 1 +2TC sp2_sp2_4 O11 C11 C1A C61 180.000 5.0 1 +2TC sp2_sp3_4 O12 C12 C1B C51 180.000 20.0 6 +2TC sp2_sp3_5 O12 C12 C1C O1C 60.000 20.0 6 +2TC sp3_sp3_7 C1 C1C O1C H1C 180.000 10.0 3 +2TC sp2_sp2_5 C21 C2 C3 O3 0.000 5.0 1 +2TC sp2_sp2_6 C2 C3 O3 H3 180.000 5.0 2 +2TC sp2_sp3_6 O3 C3 C4 N4 -60.000 20.0 6 +2TC sp3_sp3_8 N4 C4 C41 C5 -60.000 10.0 3 +2TC sp3_sp3_9 C3 C4 N4 C42 -60.000 10.0 3 +2TC sp3_sp3_10 H421 C42 N4 C43 -60.000 10.0 3 +2TC sp3_sp3_11 H431 C43 N4 C42 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -298,12 +356,12 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -2TC chir_1 C4 N4 C3 C41 positive -2TC chir_2 N4 C4 C42 C43 both -2TC chir_3 C41 C1C C4 C5 positive -2TC chir_4 C51 C6 C1B C5 positive -2TC chir_5 C6 O6 C61 C51 positive -2TC chir_6 C1C O1C C1 C12 positive +2TC chir_1 C4 N4 C3 C41 positive +2TC chir_2 C41 C1C C4 C5 positive +2TC chir_3 C51 C6 C1B C5 positive +2TC chir_4 C6 O6 C61 C51 positive +2TC chir_5 C1C O1C C1 C12 positive +2TC chir_6 N4 C4 C42 C43 both loop_ _chem_comp_plane_atom.comp_id @@ -313,27 +371,27 @@ _chem_comp_plane_atom.dist_esd 2TC plan-1 C10 0.020 2TC plan-1 C11 0.020 2TC plan-1 C1A 0.020 -2TC plan-1 C6 0.020 +2TC plan-1 C6 0.020 2TC plan-1 C61 0.020 -2TC plan-1 C7 0.020 -2TC plan-1 C8 0.020 -2TC plan-1 C9 0.020 +2TC plan-1 C7 0.020 +2TC plan-1 C8 0.020 +2TC plan-1 C9 0.020 2TC plan-1 CL7 0.020 -2TC plan-1 H8 0.020 -2TC plan-1 H9 0.020 +2TC plan-1 H8 0.020 +2TC plan-1 H9 0.020 2TC plan-1 O10 0.020 -2TC plan-2 C1 0.020 +2TC plan-2 C1 0.020 2TC plan-2 C1C 0.020 -2TC plan-2 C2 0.020 -2TC plan-2 O1 0.020 -2TC plan-3 C1 0.020 -2TC plan-3 C2 0.020 +2TC plan-2 C2 0.020 +2TC plan-2 O1 0.020 +2TC plan-3 C1 0.020 +2TC plan-3 C2 0.020 2TC plan-3 C21 0.020 -2TC plan-3 C3 0.020 -2TC plan-4 C2 0.020 -2TC plan-4 C3 0.020 -2TC plan-4 C4 0.020 -2TC plan-4 O3 0.020 +2TC plan-3 C3 0.020 +2TC plan-4 C2 0.020 +2TC plan-4 C3 0.020 +2TC plan-4 C4 0.020 +2TC plan-4 O3 0.020 2TC plan-5 C12 0.020 2TC plan-5 C1B 0.020 2TC plan-5 C1C 0.020 @@ -341,7 +399,36 @@ _chem_comp_plane_atom.dist_esd 2TC plan-6 C11 0.020 2TC plan-6 C1A 0.020 2TC plan-6 O11 0.020 -2TC plan-6 O6 0.020 +2TC plan-6 O6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2TC ring-1 C1 NO +2TC ring-1 C2 NO +2TC ring-1 C3 NO +2TC ring-1 C4 NO +2TC ring-1 C41 NO +2TC ring-1 C1C NO +2TC ring-2 C41 NO +2TC ring-2 C5 NO +2TC ring-2 C51 NO +2TC ring-2 C1B NO +2TC ring-2 C12 NO +2TC ring-2 C1C NO +2TC ring-3 C6 NO +2TC ring-3 O6 NO +2TC ring-3 C61 NO +2TC ring-3 C1A NO +2TC ring-3 C11 NO +2TC ring-4 C61 YES +2TC ring-4 C7 YES +2TC ring-4 C8 YES +2TC ring-4 C9 YES +2TC ring-4 C10 YES +2TC ring-4 C1A YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -349,20 +436,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2TC SMILES ACDLabs 10.04 O=C3CC(C2(OC(=O)c1c(O)ccc(Cl)c12)C)CC4C3(O)C(=O)C(C#N)=C(O)C4N(C)C -2TC SMILES_CANONICAL CACTVS 3.352 CN(C)[C@H]1[C@@H]2C[C@@H](CC(=O)[C@]2(O)C(=O)C(=C1O)C#N)[C@]3(C)OC(=O)c4c(O)ccc(Cl)c34 -2TC SMILES CACTVS 3.352 CN(C)[CH]1[CH]2C[CH](CC(=O)[C]2(O)C(=O)C(=C1O)C#N)[C]3(C)OC(=O)c4c(O)ccc(Cl)c34 -2TC SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 C[C@@]1(c2c(ccc(c2C(=O)O1)O)Cl)[C@H]3C[C@H]4[C@@H](C(=C(C(=O)[C@]4(C(=O)C3)O)C#N)O)N(C)C -2TC SMILES "OpenEye OEToolkits" 1.6.1 CC1(c2c(ccc(c2C(=O)O1)O)Cl)C3CC4C(C(=C(C(=O)C4(C(=O)C3)O)C#N)O)N(C)C -2TC InChI InChI 1.03 InChI=1S/C22H21ClN2O7/c1-21(16-12(23)4-5-13(26)15(16)20(30)32-21)9-6-11-17(25(2)3)18(28)10(8-24)19(29)22(11,31)14(27)7-9/h4-5,9,11,17,26,28,31H,6-7H2,1-3H3/t9-,11-,17-,21-,22-/m0/s1 -2TC InChIKey InChI 1.03 LLGMOYSDYFLOGF-REEKZYMCSA-N +2TC SMILES ACDLabs 10.04 "O=C3CC(C2(OC(=O)c1c(O)ccc(Cl)c12)C)CC4C3(O)C(=O)C(C#N)=C(O)C4N(C)C" +2TC SMILES_CANONICAL CACTVS 3.352 "CN(C)[C@H]1[C@@H]2C[C@@H](CC(=O)[C@]2(O)C(=O)C(=C1O)C#N)[C@]3(C)OC(=O)c4c(O)ccc(Cl)c34" +2TC SMILES CACTVS 3.352 "CN(C)[CH]1[CH]2C[CH](CC(=O)[C]2(O)C(=O)C(=C1O)C#N)[C]3(C)OC(=O)c4c(O)ccc(Cl)c34" +2TC SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C[C@@]1(c2c(ccc(c2C(=O)O1)O)Cl)[C@H]3C[C@H]4[C@@H](C(=C(C(=O)[C@]4(C(=O)C3)O)C#N)O)N(C)C" +2TC SMILES "OpenEye OEToolkits" 1.6.1 "CC1(c2c(ccc(c2C(=O)O1)O)Cl)C3CC4C(C(=C(C(=O)C4(C(=O)C3)O)C#N)O)N(C)C" +2TC InChI InChI 1.03 "InChI=1S/C22H21ClN2O7/c1-21(16-12(23)4-5-13(26)15(16)20(30)32-21)9-6-11-17(25(2)3)18(28)10(8-24)19(29)22(11,31)14(27)7-9/h4-5,9,11,17,26,28,31H,6-7H2,1-3H3/t9-,11-,17-,21-,22-/m0/s1" +2TC InChIKey InChI 1.03 LLGMOYSDYFLOGF-REEKZYMCSA-N loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2TC acedrg 243 "dictionary generator" -2TC acedrg_database 11 "data source" -2TC rdkit 2017.03.2 "Chemoinformatics tool" -2TC refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2TC acedrg 326 "dictionary generator" +2TC acedrg_database 12 "data source" +2TC rdkit 2023.03.3 "Chemoinformatics tool" +2TC servalcat 0.4.120 'optimization tool' diff --git a/2/2TE.cif b/2/2TE.cif index cc56015ef..e0bdda465 100644 --- a/2/2TE.cif +++ b/2/2TE.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,151 +7,218 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2TE 2TE (2R)-2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1-trifluorohex-4-yn-2-ol NON-POLYMER 60 35 . -# +2TE 2TE "(2R)-2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1-trifluorohex-4-yn-2-ol" NON-POLYMER 60 35 . + data_comp_2TE -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2TE C23 C CH3 0 38.753 -5.370 23.356 -2TE C22 C CSP 0 39.627 -5.946 22.327 -2TE C21 C CSP 0 40.370 -6.554 21.571 -2TE C20 C CH2 0 41.221 -7.213 20.564 -2TE C12 C CT 0 40.494 -7.575 19.261 -2TE C24 C CT 0 39.500 -8.751 19.417 -2TE F2 F F 0 38.469 -8.450 20.212 -2TE F3 F F 0 38.973 -9.120 18.245 -2TE F1 F F 0 40.075 -9.840 19.935 -2TE O3 O OH1 0 39.663 -6.468 18.893 -2TE C9 C CR6 0 41.498 -7.912 18.144 -2TE C10 C CR16 0 41.399 -7.342 16.870 -2TE C11 C CR16 0 42.304 -7.653 15.870 -2TE C8 C CR16 0 42.538 -8.820 18.372 -2TE C7 C CR16 0 43.446 -9.140 17.378 -2TE C6 C CR6 0 43.345 -8.559 16.108 -2TE N1 N NR6 0 44.257 -8.879 15.104 -2TE C2 C CH1 0 43.796 -9.463 13.837 -2TE C3 C CH2 0 44.586 -10.723 13.507 -2TE C13 C CSP 0 43.918 -8.489 12.733 -2TE C14 C CSP 0 44.025 -7.658 11.888 -2TE C15 C CH3 0 44.148 -6.604 10.885 -2TE C1 C CH2 0 45.705 -8.675 15.218 -2TE C4 C CH2 0 46.453 -9.947 14.887 -2TE N2 N NT 0 46.040 -10.473 13.571 -2TE S1 S S3 0 47.023 -11.579 12.863 -2TE O1 O O 0 46.520 -11.799 11.543 -2TE O2 O O 0 48.368 -11.120 13.020 -2TE C5 C CR6 0 46.853 -13.089 13.770 -2TE C19 C CR16 0 47.697 -13.380 14.836 -2TE C18 C CR16 0 47.546 -14.567 15.534 -2TE C17 C CR6 0 46.524 -15.459 15.141 -2TE N4 N NH2 0 46.324 -16.627 15.777 -2TE N3 N NRD6 0 45.694 -15.172 14.096 -2TE C16 C CR16 0 45.868 -14.010 13.438 -2TE H23 H H 0 39.295 -4.991 24.066 -2TE H23A H H 0 38.181 -6.066 23.720 -2TE H23B H H 0 38.203 -4.673 22.959 -2TE H20 H H 0 41.601 -8.030 20.962 -2TE H20A H H 0 41.973 -6.612 20.349 -2TE HO3 H H 0 40.121 -5.755 18.826 -2TE H10 H H 0 40.711 -6.728 16.680 -2TE H11 H H 0 42.220 -7.256 15.029 -2TE H8 H H 0 42.628 -9.227 19.217 -2TE H7 H H 0 44.133 -9.747 17.555 -2TE H2 H H 0 42.839 -9.708 13.917 -2TE H3 H H 0 44.336 -11.029 12.611 -2TE H3A H H 0 44.347 -11.428 14.145 -2TE H15 H H 0 43.419 -6.675 10.247 -2TE H15A H H 0 44.995 -6.697 10.418 -2TE H15B H H 0 44.113 -5.736 11.319 -2TE H1 H H 0 45.928 -8.396 16.131 -2TE H1A H H 0 45.986 -7.962 14.607 -2TE H4 H H 0 46.273 -10.615 15.578 -2TE H4A H H 0 47.412 -9.759 14.890 -2TE H19 H H 0 48.372 -12.776 15.086 -2TE H18 H H 0 48.115 -14.776 16.260 -2TE HN4 H H 0 45.509 -16.880 15.980 -2TE HN4A H H 0 47.010 -17.132 15.987 -2TE H16 H H 0 45.296 -13.816 12.722 +2TE C23 C23 C CH3 0 9.534 1.694 -2.415 +2TE C22 C22 C CSP 0 8.079 1.693 -2.234 +2TE C21 C21 C CSP 0 6.902 1.691 -2.081 +2TE C20 C20 C CH2 0 5.452 1.688 -1.877 +2TE C12 C12 C CT 0 4.673 0.556 -2.624 +2TE C24 C24 C CT 0 4.669 0.705 -4.178 +2TE F2 F2 F F 0 3.815 -0.141 -4.754 +2TE F3 F3 F F 0 5.865 0.453 -4.712 +2TE F1 F1 F F 0 4.327 1.929 -4.584 +2TE O3 O3 O OH1 0 5.462 -0.624 -2.370 +2TE C9 C9 C CR6 0 3.229 0.463 -2.058 +2TE C10 C10 C CR16 0 2.319 1.511 -2.196 +2TE C11 C11 C CR16 0 1.032 1.428 -1.696 +2TE C8 C8 C CR16 0 2.782 -0.663 -1.370 +2TE C7 C7 C CR16 0 1.496 -0.743 -0.867 +2TE C6 C6 C CR6 0 0.568 0.311 -0.975 +2TE N1 N1 N NH0 0 -0.813 0.229 -0.456 +2TE C2 C2 C CH1 0 -1.174 -0.563 0.754 +2TE C3 C3 C CH2 0 -2.425 -1.413 0.568 +2TE C13 C13 C CSP 0 -1.349 0.339 1.900 +2TE C14 C14 C CSP 0 -1.458 1.072 2.831 +2TE C15 C15 C CH3 0 -1.568 1.974 3.975 +2TE C1 C1 C CH2 0 -1.951 0.917 -1.112 +2TE C4 C4 C CH2 0 -3.141 -0.001 -1.318 +2TE N2 N2 N N30 0 -3.521 -0.612 -0.023 +2TE S1 S1 S S3 0 -5.075 -1.126 0.141 +2TE O1 O1 O O 0 -5.919 -0.016 -0.173 +2TE O2 O2 O O 0 -5.181 -2.322 -0.634 +2TE C5 C5 C CR6 0 -5.398 -1.529 1.833 +2TE C19 C19 C CR16 0 -5.912 -2.774 2.202 +2TE C18 C18 C CR16 0 -6.151 -3.046 3.528 +2TE C17 C17 C CR6 0 -5.873 -2.055 4.489 +2TE N4 N4 N NH2 0 -6.087 -2.263 5.803 +2TE N3 N3 N N20 0 -5.379 -0.850 4.127 +2TE C16 C16 C CR16 0 -5.154 -0.601 2.828 +2TE H23 H23 H H 0 9.748 1.650 -3.361 +2TE H23A H23A H H 0 9.921 0.926 -1.965 +2TE H23B H23B H H 0 9.911 2.507 -2.041 +2TE H20 H20 H H 0 5.093 2.558 -2.152 +2TE H20A H20A H H 0 5.269 1.605 -0.916 +2TE HO3 HO3 H H 0 5.156 -1.285 -2.796 +2TE H10 H10 H H 0 2.580 2.296 -2.650 +2TE H11 H11 H H 0 0.467 2.169 -1.806 +2TE H8 H8 H H 0 3.360 -1.398 -1.251 +2TE H7 H7 H H 0 1.249 -1.528 -0.418 +2TE H2 H2 H H 0 -0.452 -1.156 0.978 +2TE H3 H3 H H 0 -2.703 -1.767 1.435 +2TE H3A H3A H H 0 -2.218 -2.172 -0.017 +2TE H15 H15 H H 0 -2.500 2.141 4.187 +2TE H15A H15A H H 0 -1.138 2.822 3.778 +2TE H15B H15B H H 0 -1.138 1.584 4.754 +2TE H1 H1 H H 0 -1.675 1.261 -1.984 +2TE H1A H1A H H 0 -2.228 1.681 -0.564 +2TE H4 H4 H H 0 -2.912 -0.697 -1.965 +2TE H4A H4A H H 0 -3.887 0.515 -1.679 +2TE H19 H19 H H 0 -6.093 -3.424 1.553 +2TE H18 H18 H H 0 -6.496 -3.881 3.796 +2TE HN4 HN4 H H 0 -5.905 -1.630 6.382 +2TE HN4A HN4A H H 0 -6.407 -3.029 6.087 +2TE H16 H16 H H 0 -4.808 0.236 2.590 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2TE C23 C(CC)(H)3 +2TE C22 C(CH3)(CC) +2TE C21 C(CCHH)(CC) +2TE C20 C(CC[6a]CO)(CC)(H)2 +2TE C12 C(C[6a]C[6a]2)(CCHH)(CF3)(OH) +2TE C24 C(CC[6a]CO)(F)3 +2TE F2 F(CCFF) +2TE F3 F(CCFF) +2TE F1 F(CCFF) +2TE O3 O(CC[6a]CC)(H) +2TE C9 C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>} +2TE C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +2TE C11 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,3|C<4>} +2TE C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +2TE C7 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,3|C<4>} +2TE C6 C[6a](C[6a]C[6a]H)2(N[6]C[6]2){1|C<2>,1|C<3>,2|C<4>,5|H<1>} +2TE N1 N[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH){1|N<3>,2|C<3>,6|H<1>} +2TE C2 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(CC)(H){1|C<4>,1|S<4>,2|C<3>,2|H<1>} +2TE C3 C[6](C[6]N[6]CH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>} +2TE C13 C(C[6]C[6]N[6]H)(CC) +2TE C14 C(CC[6])(CH3) +2TE C15 C(CC)(H)3 +2TE C1 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<2>,1|C<4>,1|H<1>,1|S<4>,2|C<3>} +2TE C4 C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>} +2TE N2 N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<2>,1|N<3>,3|H<1>} +2TE S1 S(C[6a]C[6a]2)(N[6]C[6]2)(O)2 +2TE O1 O(SC[6a]N[6]O) +2TE O2 O(SC[6a]N[6]O) +2TE C5 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SN[6]OO){1|C<3>,1|H<1>} +2TE C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,1|N<2>,1|N<3>} +2TE C18 C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(H){1|C<3>,1|S<4>} +2TE C17 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHH){1|C<3>,2|H<1>} +2TE N4 N(C[6a]C[6a]N[6a])(H)2 +2TE N3 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,1|H<1>,1|S<4>} +2TE C16 C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +2TE H23 H(CCHH) +2TE H23A H(CCHH) +2TE H23B H(CCHH) +2TE H20 H(CCCH) +2TE H20A H(CCCH) +2TE HO3 H(OC) +2TE H10 H(C[6a]C[6a]2) +2TE H11 H(C[6a]C[6a]2) +2TE H8 H(C[6a]C[6a]2) +2TE H7 H(C[6a]C[6a]2) +2TE H2 H(C[6]C[6]N[6]C) +2TE H3 H(C[6]C[6]N[6]H) +2TE H3A H(C[6]C[6]N[6]H) +2TE H15 H(CCHH) +2TE H15A H(CCHH) +2TE H15B H(CCHH) +2TE H1 H(C[6]C[6]N[6]H) +2TE H1A H(C[6]C[6]N[6]H) +2TE H4 H(C[6]C[6]N[6]H) +2TE H4A H(C[6]C[6]N[6]H) +2TE H19 H(C[6a]C[6a]2) +2TE H18 H(C[6a]C[6a]2) +2TE HN4 H(NC[6a]H) +2TE HN4A H(NC[6a]H) +2TE H16 H(C[6a]C[6a]N[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2TE C23 C22 SINGLE n 1.466 0.0138 1.466 0.0138 -2TE C22 C21 TRIPLE n 1.217 0.0200 1.217 0.0200 -2TE C21 C20 SINGLE n 1.467 0.0186 1.467 0.0186 -2TE C20 C12 SINGLE n 1.507 0.0200 1.507 0.0200 -2TE C12 C9 SINGLE n 1.530 0.0100 1.530 0.0100 -2TE C12 O3 SINGLE n 1.427 0.0139 1.427 0.0139 -2TE C12 C24 SINGLE n 1.540 0.0122 1.540 0.0122 -2TE C24 F3 SINGLE n 1.336 0.0106 1.336 0.0106 -2TE C24 F2 SINGLE n 1.336 0.0106 1.336 0.0106 -2TE C24 F1 SINGLE n 1.336 0.0106 1.336 0.0106 -2TE C9 C10 DOUBLE y 1.391 0.0100 1.391 0.0100 -2TE C9 C8 SINGLE y 1.391 0.0100 1.391 0.0100 -2TE C10 C11 SINGLE y 1.380 0.0100 1.380 0.0100 -2TE C11 C6 DOUBLE y 1.398 0.0124 1.398 0.0124 -2TE C8 C7 DOUBLE y 1.380 0.0100 1.380 0.0100 -2TE C7 C6 SINGLE y 1.398 0.0124 1.398 0.0124 -2TE C6 N1 SINGLE n 1.388 0.0200 1.388 0.0200 -2TE N1 C2 SINGLE n 1.465 0.0112 1.465 0.0112 -2TE N1 C1 SINGLE n 1.464 0.0109 1.464 0.0109 -2TE C2 C3 SINGLE n 1.520 0.0115 1.520 0.0115 -2TE C2 C13 SINGLE n 1.477 0.0100 1.477 0.0100 -2TE C3 N2 SINGLE n 1.473 0.0100 1.473 0.0100 -2TE C13 C14 TRIPLE n 1.189 0.0100 1.189 0.0100 -2TE C14 C15 SINGLE n 1.461 0.0100 1.461 0.0100 -2TE C1 C4 SINGLE n 1.511 0.0100 1.511 0.0100 -2TE C4 N2 SINGLE n 1.471 0.0100 1.471 0.0100 -2TE N2 S1 SINGLE n 1.636 0.0105 1.636 0.0105 -2TE S1 O1 DOUBLE n 1.429 0.0100 1.429 0.0100 -2TE S1 O2 DOUBLE n 1.429 0.0100 1.429 0.0100 -2TE S1 C5 SINGLE n 1.768 0.0100 1.768 0.0100 -2TE C5 C16 SINGLE y 1.382 0.0133 1.382 0.0133 -2TE C5 C19 DOUBLE y 1.388 0.0100 1.388 0.0100 -2TE C19 C18 SINGLE y 1.382 0.0100 1.382 0.0100 -2TE C18 C17 DOUBLE y 1.399 0.0200 1.399 0.0200 -2TE C17 N3 SINGLE y 1.350 0.0190 1.350 0.0190 -2TE C17 N4 SINGLE n 1.345 0.0200 1.345 0.0200 -2TE N3 C16 DOUBLE y 1.342 0.0100 1.342 0.0100 -2TE C23 H23 SINGLE n 1.089 0.0100 0.971 0.0200 -2TE C23 H23A SINGLE n 1.089 0.0100 0.971 0.0200 -2TE C23 H23B SINGLE n 1.089 0.0100 0.971 0.0200 -2TE C20 H20 SINGLE n 1.089 0.0100 0.986 0.0178 -2TE C20 H20A SINGLE n 1.089 0.0100 0.986 0.0178 -2TE O3 HO3 SINGLE n 0.970 0.0120 0.848 0.0200 -2TE C10 H10 SINGLE n 1.082 0.0130 0.943 0.0173 -2TE C11 H11 SINGLE n 1.082 0.0130 0.934 0.0100 -2TE C8 H8 SINGLE n 1.082 0.0130 0.943 0.0173 -2TE C7 H7 SINGLE n 1.082 0.0130 0.934 0.0100 -2TE C2 H2 SINGLE n 1.089 0.0100 0.990 0.0186 -2TE C3 H3 SINGLE n 1.089 0.0100 0.980 0.0149 -2TE C3 H3A SINGLE n 1.089 0.0100 0.980 0.0149 -2TE C15 H15 SINGLE n 1.089 0.0100 0.971 0.0200 -2TE C15 H15A SINGLE n 1.089 0.0100 0.971 0.0200 -2TE C15 H15B SINGLE n 1.089 0.0100 0.971 0.0200 -2TE C1 H1 SINGLE n 1.089 0.0100 0.980 0.0193 -2TE C1 H1A SINGLE n 1.089 0.0100 0.980 0.0193 -2TE C4 H4 SINGLE n 1.089 0.0100 0.978 0.0101 -2TE C4 H4A SINGLE n 1.089 0.0100 0.978 0.0101 -2TE C19 H19 SINGLE n 1.082 0.0130 0.940 0.0163 -2TE C18 H18 SINGLE n 1.082 0.0130 0.945 0.0200 -2TE N4 HN4 SINGLE n 1.016 0.0100 0.877 0.0200 -2TE N4 HN4A SINGLE n 1.016 0.0100 0.877 0.0200 -2TE C16 H16 SINGLE n 1.082 0.0130 0.937 0.0100 +2TE C23 C22 SINGLE n 1.466 0.0200 1.466 0.0200 +2TE C22 C21 TRIPLE n 1.187 0.0101 1.187 0.0101 +2TE C21 C20 SINGLE n 1.463 0.0100 1.463 0.0100 +2TE C20 C12 SINGLE n 1.537 0.0195 1.537 0.0195 +2TE C12 C9 SINGLE n 1.533 0.0118 1.533 0.0118 +2TE C12 O3 SINGLE n 1.427 0.0152 1.427 0.0152 +2TE C12 C24 SINGLE n 1.542 0.0144 1.542 0.0144 +2TE C24 F3 SINGLE n 1.334 0.0117 1.334 0.0117 +2TE C24 F2 SINGLE n 1.334 0.0117 1.334 0.0117 +2TE C24 F1 SINGLE n 1.334 0.0117 1.334 0.0117 +2TE C9 C10 DOUBLE y 1.392 0.0122 1.392 0.0122 +2TE C9 C8 SINGLE y 1.392 0.0122 1.392 0.0122 +2TE C10 C11 SINGLE y 1.383 0.0100 1.383 0.0100 +2TE C11 C6 DOUBLE y 1.397 0.0117 1.397 0.0117 +2TE C8 C7 DOUBLE y 1.383 0.0100 1.383 0.0100 +2TE C7 C6 SINGLE y 1.397 0.0117 1.397 0.0117 +2TE C6 N1 SINGLE n 1.399 0.0200 1.399 0.0200 +2TE N1 C2 SINGLE n 1.465 0.0128 1.465 0.0128 +2TE N1 C1 SINGLE n 1.465 0.0108 1.465 0.0108 +2TE C2 C3 SINGLE n 1.518 0.0117 1.518 0.0117 +2TE C2 C13 SINGLE n 1.467 0.0100 1.467 0.0100 +2TE C3 N2 SINGLE n 1.473 0.0100 1.473 0.0100 +2TE C13 C14 TRIPLE n 1.190 0.0100 1.190 0.0100 +2TE C14 C15 SINGLE n 1.461 0.0100 1.461 0.0100 +2TE C1 C4 SINGLE n 1.512 0.0105 1.512 0.0105 +2TE C4 N2 SINGLE n 1.473 0.0100 1.473 0.0100 +2TE N2 S1 SINGLE n 1.637 0.0100 1.637 0.0100 +2TE S1 O1 DOUBLE n 1.429 0.0100 1.429 0.0100 +2TE S1 O2 DOUBLE n 1.429 0.0100 1.429 0.0100 +2TE S1 C5 SINGLE n 1.760 0.0145 1.760 0.0145 +2TE C5 C16 SINGLE y 1.384 0.0145 1.384 0.0145 +2TE C5 C19 DOUBLE y 1.397 0.0136 1.397 0.0136 +2TE C19 C18 SINGLE y 1.375 0.0100 1.375 0.0100 +2TE C18 C17 DOUBLE y 1.403 0.0147 1.403 0.0147 +2TE C17 N3 SINGLE y 1.348 0.0139 1.348 0.0139 +2TE C17 N4 SINGLE n 1.340 0.0172 1.340 0.0172 +2TE N3 C16 DOUBLE y 1.341 0.0100 1.341 0.0100 +2TE C23 H23 SINGLE n 1.092 0.0100 0.971 0.0200 +2TE C23 H23A SINGLE n 1.092 0.0100 0.971 0.0200 +2TE C23 H23B SINGLE n 1.092 0.0100 0.971 0.0200 +2TE C20 H20 SINGLE n 1.092 0.0100 0.981 0.0200 +2TE C20 H20A SINGLE n 1.092 0.0100 0.981 0.0200 +2TE O3 HO3 SINGLE n 0.972 0.0180 0.840 0.0200 +2TE C10 H10 SINGLE n 1.085 0.0150 0.944 0.0143 +2TE C11 H11 SINGLE n 1.085 0.0150 0.940 0.0156 +2TE C8 H8 SINGLE n 1.085 0.0150 0.944 0.0143 +2TE C7 H7 SINGLE n 1.085 0.0150 0.940 0.0156 +2TE C2 H2 SINGLE n 1.092 0.0100 0.968 0.0200 +2TE C3 H3 SINGLE n 1.092 0.0100 0.979 0.0162 +2TE C3 H3A SINGLE n 1.092 0.0100 0.979 0.0162 +2TE C15 H15 SINGLE n 1.092 0.0100 0.971 0.0200 +2TE C15 H15A SINGLE n 1.092 0.0100 0.971 0.0200 +2TE C15 H15B SINGLE n 1.092 0.0100 0.971 0.0200 +2TE C1 H1 SINGLE n 1.092 0.0100 0.979 0.0176 +2TE C1 H1A SINGLE n 1.092 0.0100 0.979 0.0176 +2TE C4 H4 SINGLE n 1.092 0.0100 0.977 0.0110 +2TE C4 H4A SINGLE n 1.092 0.0100 0.977 0.0110 +2TE C19 H19 SINGLE n 1.085 0.0150 0.937 0.0168 +2TE C18 H18 SINGLE n 1.085 0.0150 0.942 0.0200 +2TE N4 HN4 SINGLE n 1.013 0.0120 0.875 0.0200 +2TE N4 HN4A SINGLE n 1.013 0.0120 0.875 0.0200 +2TE C16 H16 SINGLE n 1.085 0.0150 0.937 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -160,114 +226,115 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2TE C22 C23 H23 109.248 1.73 -2TE C22 C23 H23A 109.248 1.73 -2TE C22 C23 H23B 109.248 1.73 -2TE H23 C23 H23A 109.163 2.69 -2TE H23 C23 H23B 109.163 2.69 -2TE H23A C23 H23B 109.163 2.69 -2TE C23 C22 C21 180.000 3.00 -2TE C22 C21 C20 180.000 3.00 -2TE C21 C20 C12 110.326 2.62 -2TE C21 C20 H20 109.115 1.50 -2TE C21 C20 H20A 109.115 1.50 -2TE C12 C20 H20 109.155 1.50 -2TE C12 C20 H20A 109.155 1.50 -2TE H20 C20 H20A 107.947 1.50 -2TE C20 C12 C9 111.525 1.84 -2TE C20 C12 O3 109.482 3.00 -2TE C20 C12 C24 111.094 2.85 -2TE C9 C12 O3 109.518 2.08 -2TE C9 C12 C24 109.671 1.82 -2TE O3 C12 C24 106.247 2.67 -2TE C12 C24 F3 112.051 1.50 -2TE C12 C24 F2 112.051 1.50 -2TE C12 C24 F1 112.051 1.50 -2TE F3 C24 F2 106.879 1.50 -2TE F3 C24 F1 106.879 1.50 -2TE F2 C24 F1 106.879 1.50 -2TE C12 O3 HO3 109.306 3.00 -2TE C12 C9 C10 120.877 1.50 -2TE C12 C9 C8 120.877 1.50 -2TE C10 C9 C8 118.245 1.50 -2TE C9 C10 C11 120.857 1.50 -2TE C9 C10 H10 119.776 1.50 -2TE C11 C10 H10 119.368 1.50 -2TE C10 C11 C6 120.507 1.50 -2TE C10 C11 H11 119.840 1.50 -2TE C6 C11 H11 119.653 1.50 -2TE C9 C8 C7 120.857 1.50 -2TE C9 C8 H8 119.776 1.50 -2TE C7 C8 H8 119.368 1.50 -2TE C8 C7 C6 120.507 1.50 -2TE C8 C7 H7 119.840 1.50 -2TE C6 C7 H7 119.653 1.50 -2TE C11 C6 C7 119.028 1.78 -2TE C11 C6 N1 120.486 1.79 -2TE C7 C6 N1 120.486 1.79 -2TE C6 N1 C2 120.758 3.00 -2TE C6 N1 C1 124.282 1.63 -2TE C2 N1 C1 114.960 2.92 -2TE N1 C2 C3 110.160 1.50 -2TE N1 C2 C13 110.476 1.50 -2TE N1 C2 H2 109.078 1.50 -2TE C3 C2 C13 109.549 1.94 -2TE C3 C2 H2 108.511 1.50 -2TE C13 C2 H2 107.865 1.50 -2TE C2 C3 N2 110.258 1.51 -2TE C2 C3 H3 109.312 1.50 -2TE C2 C3 H3A 109.312 1.50 -2TE N2 C3 H3 109.668 1.50 -2TE N2 C3 H3A 109.668 1.50 -2TE H3 C3 H3A 108.200 1.50 -2TE C2 C13 C14 176.950 1.93 -2TE C13 C14 C15 178.169 1.50 -2TE C14 C15 H15 109.471 1.50 -2TE C14 C15 H15A 109.471 1.50 -2TE C14 C15 H15B 109.471 1.50 -2TE H15 C15 H15A 109.163 2.69 -2TE H15 C15 H15B 109.163 2.69 -2TE H15A C15 H15B 109.163 2.69 -2TE N1 C1 C4 110.454 1.50 -2TE N1 C1 H1 109.564 1.50 -2TE N1 C1 H1A 109.564 1.50 -2TE C4 C1 H1 109.522 1.50 -2TE C4 C1 H1A 109.522 1.50 -2TE H1 C1 H1A 108.196 1.50 -2TE C1 C4 N2 110.691 1.50 -2TE C1 C4 H4 109.477 1.50 -2TE C1 C4 H4A 109.477 1.50 -2TE N2 C4 H4 109.891 1.50 -2TE N2 C4 H4A 109.891 1.50 -2TE H4 C4 H4A 108.243 1.50 -2TE C3 N2 C4 112.437 1.50 -2TE C3 N2 S1 117.503 2.12 -2TE C4 N2 S1 116.783 1.50 -2TE N2 S1 O1 106.552 1.50 -2TE N2 S1 O2 106.552 1.50 -2TE N2 S1 C5 107.501 1.50 -2TE O1 S1 O2 119.764 1.50 -2TE O1 S1 C5 107.830 1.50 -2TE O2 S1 C5 107.830 1.50 -2TE S1 C5 C16 120.492 1.50 -2TE S1 C5 C19 120.607 1.50 -2TE C16 C5 C19 118.901 1.50 -2TE C5 C19 C18 120.189 1.50 -2TE C5 C19 H19 120.077 1.50 -2TE C18 C19 H19 119.733 1.50 -2TE C19 C18 C17 118.719 1.50 -2TE C19 C18 H18 120.660 1.50 -2TE C17 C18 H18 120.621 1.50 -2TE C18 C17 N3 121.232 1.50 -2TE C18 C17 N4 121.639 1.50 -2TE N3 C17 N4 117.129 1.95 -2TE C17 N4 HN4 119.818 1.59 -2TE C17 N4 HN4A 119.818 1.59 -2TE HN4 N4 HN4A 120.363 1.85 -2TE C17 N3 C16 117.774 1.50 -2TE C5 C16 N3 123.185 1.50 -2TE C5 C16 H16 118.411 1.50 -2TE N3 C16 H16 118.405 1.50 +2TE C22 C23 H23 109.610 3.00 +2TE C22 C23 H23A 109.610 3.00 +2TE C22 C23 H23B 109.610 3.00 +2TE H23 C23 H23A 108.952 3.00 +2TE H23 C23 H23B 108.952 3.00 +2TE H23A C23 H23B 108.952 3.00 +2TE C23 C22 C21 180.000 3.00 +2TE C22 C21 C20 180.000 3.00 +2TE C21 C20 C12 110.534 3.00 +2TE C21 C20 H20 109.201 1.50 +2TE C21 C20 H20A 109.201 1.50 +2TE C12 C20 H20 109.462 3.00 +2TE C12 C20 H20A 109.462 3.00 +2TE H20 C20 H20A 107.784 3.00 +2TE C20 C12 C9 109.239 3.00 +2TE C20 C12 O3 107.611 3.00 +2TE C20 C12 C24 110.837 3.00 +2TE C9 C12 O3 109.787 3.00 +2TE C9 C12 C24 109.381 2.16 +2TE O3 C12 C24 105.871 2.88 +2TE C12 C24 F3 112.101 1.50 +2TE C12 C24 F2 112.101 1.50 +2TE C12 C24 F1 112.101 1.50 +2TE F3 C24 F2 106.833 1.50 +2TE F3 C24 F1 106.833 1.50 +2TE F2 C24 F1 106.833 1.50 +2TE C12 O3 HO3 109.559 1.50 +2TE C12 C9 C10 120.834 1.50 +2TE C12 C9 C8 120.834 1.50 +2TE C10 C9 C8 118.333 1.50 +2TE C9 C10 C11 120.890 1.50 +2TE C9 C10 H10 119.659 1.50 +2TE C11 C10 H10 119.451 1.50 +2TE C10 C11 C6 120.339 2.21 +2TE C10 C11 H11 119.910 1.50 +2TE C6 C11 H11 119.751 1.50 +2TE C9 C8 C7 120.890 1.50 +2TE C9 C8 H8 119.659 1.50 +2TE C7 C8 H8 119.451 1.50 +2TE C8 C7 C6 120.339 2.21 +2TE C8 C7 H7 119.910 1.50 +2TE C6 C7 H7 119.751 1.50 +2TE C11 C6 C7 119.210 3.00 +2TE C11 C6 N1 120.395 2.31 +2TE C7 C6 N1 120.395 2.31 +2TE C6 N1 C2 121.567 3.00 +2TE C6 N1 C1 120.975 3.00 +2TE C2 N1 C1 117.458 3.00 +2TE N1 C2 C3 110.123 2.57 +2TE N1 C2 C13 110.127 2.66 +2TE N1 C2 H2 109.119 1.50 +2TE C3 C2 C13 109.580 3.00 +2TE C3 C2 H2 108.643 1.50 +2TE C13 C2 H2 107.897 1.50 +2TE C2 C3 N2 109.818 2.32 +2TE C2 C3 H3 109.272 1.50 +2TE C2 C3 H3A 109.272 1.50 +2TE N2 C3 H3 109.359 1.50 +2TE N2 C3 H3A 109.359 1.50 +2TE H3 C3 H3A 108.153 1.50 +2TE C2 C13 C14 180.000 3.00 +2TE C13 C14 C15 180.000 3.00 +2TE C14 C15 H15 110.742 3.00 +2TE C14 C15 H15A 110.742 3.00 +2TE C14 C15 H15B 110.742 3.00 +2TE H15 C15 H15A 108.952 3.00 +2TE H15 C15 H15B 108.952 3.00 +2TE H15A C15 H15B 108.952 3.00 +2TE N1 C1 C4 110.333 1.50 +2TE N1 C1 H1 109.612 1.50 +2TE N1 C1 H1A 109.612 1.50 +2TE C4 C1 H1 109.376 1.50 +2TE C4 C1 H1A 109.376 1.50 +2TE H1 C1 H1A 108.159 1.50 +2TE C1 C4 N2 108.695 1.50 +2TE C1 C4 H4 109.777 1.50 +2TE C1 C4 H4A 109.777 1.50 +2TE N2 C4 H4 109.875 1.50 +2TE N2 C4 H4A 109.875 1.50 +2TE H4 C4 H4A 108.425 1.50 +2TE C3 N2 C4 112.474 1.50 +2TE C3 N2 S1 117.438 3.00 +2TE C4 N2 S1 117.112 1.91 +2TE N2 S1 O1 106.573 1.50 +2TE N2 S1 O2 106.573 1.50 +2TE N2 S1 C5 107.268 2.13 +2TE O1 S1 O2 119.769 1.50 +2TE O1 S1 C5 107.980 1.50 +2TE O2 S1 C5 107.980 1.50 +2TE S1 C5 C16 120.192 1.50 +2TE S1 C5 C19 120.508 1.50 +2TE C16 C5 C19 119.300 1.50 +2TE C5 C19 C18 120.155 1.50 +2TE C5 C19 H19 120.024 1.50 +2TE C18 C19 H19 119.820 1.50 +2TE C19 C18 C17 118.752 1.50 +2TE C19 C18 H18 120.964 1.50 +2TE C17 C18 H18 120.284 2.38 +2TE C18 C17 N3 120.665 2.63 +2TE C18 C17 N4 121.761 1.50 +2TE N3 C17 N4 117.571 2.20 +2TE C17 N4 HN4 119.693 3.00 +2TE C17 N4 HN4A 119.693 3.00 +2TE HN4 N4 HN4A 120.613 3.00 +2TE C17 N3 C16 118.061 2.11 +2TE C5 C16 N3 123.069 1.50 +2TE C5 C16 H16 118.683 1.50 +2TE N3 C16 H16 118.248 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -278,37 +345,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2TE sp3_sp3_31 C21 C22 C23 H23 180.000 10.0 3 -2TE const_sp2_sp2_2 C11 C10 C9 C12 180.000 5.0 2 -2TE const_38 C7 C8 C9 C12 180.000 10.0 2 -2TE const_sp2_sp2_5 C9 C10 C11 C6 0.000 5.0 2 -2TE const_sp2_sp2_9 C10 C11 C6 C7 0.000 5.0 2 -2TE const_17 C6 C7 C8 C9 0.000 10.0 2 -2TE const_13 C11 C6 C7 C8 0.000 10.0 2 -2TE sp2_sp2_1 C11 C6 N1 C2 180.000 5.0 2 -2TE sp2_sp3_5 C6 N1 C2 C13 -60.000 10.0 6 -2TE sp2_sp3_16 C6 N1 C1 C4 180.000 10.0 6 -2TE sp3_sp3_4 C13 C2 C3 N2 180.000 10.0 3 -2TE sp3_sp3_11 C2 C3 N2 S1 180.000 10.0 3 -2TE other_tor_2 C2 C13 C14 C15 180.000 10.0 1 -2TE other_tor_1 C20 C21 C22 C23 180.000 10.0 1 -2TE sp3_sp3_58 C13 C14 C15 H15 180.000 10.0 3 -2TE sp3_sp3_22 N1 C1 C4 N2 60.000 10.0 3 -2TE sp3_sp3_17 C1 C4 N2 S1 60.000 10.0 3 -2TE sp3_sp3_62 C3 N2 S1 O1 -60.000 10.0 3 -2TE sp2_sp3_19 C16 C5 S1 O1 150.000 10.0 6 -2TE const_42 C18 C19 C5 S1 180.000 10.0 2 -2TE const_22 N3 C16 C5 S1 180.000 10.0 2 -2TE const_33 C17 C18 C19 C5 0.000 10.0 2 -2TE sp3_sp3_34 C22 C21 C20 C12 180.000 10.0 3 -2TE const_31 N4 C17 C18 C19 180.000 10.0 2 -2TE sp2_sp2_5 C18 C17 N4 HN4 180.000 5.0 2 -2TE const_28 N4 C17 N3 C16 180.000 10.0 2 -2TE const_25 C5 C16 N3 C17 0.000 10.0 2 -2TE sp3_sp3_40 O3 C12 C20 C21 60.000 10.0 3 -2TE sp2_sp3_7 C10 C9 C12 C20 150.000 10.0 6 -2TE sp3_sp3_49 C20 C12 C24 F3 180.000 10.0 3 -2TE sp3_sp3_46 C20 C12 O3 HO3 180.000 10.0 3 +2TE const_0 C11 C10 C9 C12 180.000 0.0 1 +2TE const_1 C7 C8 C9 C12 180.000 0.0 1 +2TE const_2 C9 C10 C11 C6 0.000 0.0 1 +2TE const_3 C10 C11 C6 C7 0.000 0.0 1 +2TE const_4 C6 C7 C8 C9 0.000 0.0 1 +2TE const_5 C11 C6 C7 C8 0.000 0.0 1 +2TE sp2_sp2_1 C11 C6 N1 C2 180.000 5.0 2 +2TE sp2_sp3_1 C6 N1 C2 C13 -60.000 20.0 6 +2TE sp2_sp3_2 C6 N1 C1 C4 180.000 20.0 6 +2TE sp3_sp3_1 C13 C2 C3 N2 180.000 10.0 3 +2TE sp3_sp3_2 C2 C3 N2 S1 180.000 10.0 3 +2TE sp3_sp3_3 N1 C1 C4 N2 60.000 10.0 3 +2TE sp3_sp3_4 C1 C4 N2 S1 60.000 10.0 3 +2TE sp3_sp3_5 C3 N2 S1 O1 180.000 10.0 3 +2TE sp2_sp3_3 C16 C5 S1 O1 150.000 20.0 6 +2TE const_6 C18 C19 C5 S1 180.000 0.0 1 +2TE const_7 N3 C16 C5 S1 180.000 0.0 1 +2TE const_8 C17 C18 C19 C5 0.000 0.0 1 +2TE const_9 N4 C17 C18 C19 180.000 0.0 1 +2TE sp2_sp2_2 C18 C17 N4 HN4 180.000 5.0 2 +2TE const_10 N4 C17 N3 C16 180.000 0.0 1 +2TE const_11 C5 C16 N3 C17 0.000 0.0 1 +2TE sp3_sp3_6 O3 C12 C20 C21 60.000 10.0 3 +2TE sp2_sp3_4 C10 C9 C12 C20 150.000 20.0 6 +2TE sp3_sp3_7 C20 C12 C24 F3 180.000 10.0 3 +2TE sp3_sp3_8 C20 C12 O3 HO3 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -317,66 +380,93 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -2TE chir_1 C12 O3 C24 C9 negative -2TE chir_2 C24 F3 F2 F1 both -2TE chir_3 C2 N1 C3 C13 positive -2TE chir_4 N2 S1 C3 C4 negative -2TE chir_5 S1 O1 O2 N2 both +2TE chir_1 C12 O3 C24 C9 negative +2TE chir_2 C2 N1 C3 C13 positive +2TE chir_3 C24 F3 F2 F1 both +2TE chir_4 N2 S1 C3 C4 both +2TE chir_5 S1 O1 O2 N2 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2TE plan-1 C10 0.020 -2TE plan-1 C11 0.020 -2TE plan-1 C12 0.020 -2TE plan-1 C6 0.020 -2TE plan-1 C7 0.020 -2TE plan-1 C8 0.020 -2TE plan-1 C9 0.020 -2TE plan-1 H10 0.020 -2TE plan-1 H11 0.020 -2TE plan-1 H7 0.020 -2TE plan-1 H8 0.020 -2TE plan-1 N1 0.020 -2TE plan-2 C16 0.020 -2TE plan-2 C17 0.020 -2TE plan-2 C18 0.020 -2TE plan-2 C19 0.020 -2TE plan-2 C5 0.020 -2TE plan-2 H16 0.020 -2TE plan-2 H18 0.020 -2TE plan-2 H19 0.020 -2TE plan-2 N3 0.020 -2TE plan-2 N4 0.020 -2TE plan-2 S1 0.020 -2TE plan-3 C1 0.020 -2TE plan-3 C2 0.020 -2TE plan-3 C6 0.020 -2TE plan-3 N1 0.020 -2TE plan-4 C17 0.020 -2TE plan-4 HN4 0.020 -2TE plan-4 HN4A 0.020 -2TE plan-4 N4 0.020 +2TE plan-1 C10 0.020 +2TE plan-1 C11 0.020 +2TE plan-1 C12 0.020 +2TE plan-1 C6 0.020 +2TE plan-1 C7 0.020 +2TE plan-1 C8 0.020 +2TE plan-1 C9 0.020 +2TE plan-1 H10 0.020 +2TE plan-1 H11 0.020 +2TE plan-1 H7 0.020 +2TE plan-1 H8 0.020 +2TE plan-1 N1 0.020 +2TE plan-2 C16 0.020 +2TE plan-2 C17 0.020 +2TE plan-2 C18 0.020 +2TE plan-2 C19 0.020 +2TE plan-2 C5 0.020 +2TE plan-2 H16 0.020 +2TE plan-2 H18 0.020 +2TE plan-2 H19 0.020 +2TE plan-2 N3 0.020 +2TE plan-2 N4 0.020 +2TE plan-2 S1 0.020 +2TE plan-3 C1 0.020 +2TE plan-3 C2 0.020 +2TE plan-3 C6 0.020 +2TE plan-3 N1 0.020 +2TE plan-4 C17 0.020 +2TE plan-4 HN4 0.020 +2TE plan-4 HN4A 0.020 +2TE plan-4 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2TE ring-1 C9 YES +2TE ring-1 C10 YES +2TE ring-1 C11 YES +2TE ring-1 C8 YES +2TE ring-1 C7 YES +2TE ring-1 C6 YES +2TE ring-2 N1 NO +2TE ring-2 C2 NO +2TE ring-2 C3 NO +2TE ring-2 C1 NO +2TE ring-2 C4 NO +2TE ring-2 N2 NO +2TE ring-3 C5 YES +2TE ring-3 C19 YES +2TE ring-3 C18 YES +2TE ring-3 C17 YES +2TE ring-3 N3 YES +2TE ring-3 C16 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2TE SMILES ACDLabs 12.01 O=S(=O)(c1ccc(nc1)N)N3CC(C#CC)N(c2ccc(cc2)C(O)(CC#CC)C(F)(F)F)CC3 -2TE InChI InChI 1.03 InChI=1S/C24H25F3N4O3S/c1-3-5-13-23(32,24(25,26)27)18-7-9-19(10-8-18)31-15-14-30(17-20(31)6-4-2)35(33,34)21-11-12-22(28)29-16-21/h7-12,16,20,32H,13-15,17H2,1-2H3,(H2,28,29)/t20-,23+/m0/s1 -2TE InChIKey InChI 1.03 DWZSLEBNXFXVGP-NZQKXSOJSA-N -2TE SMILES_CANONICAL CACTVS 3.370 CC#CC[C@@](O)(c1ccc(cc1)N2CCN(C[C@@H]2C#CC)[S](=O)(=O)c3ccc(N)nc3)C(F)(F)F -2TE SMILES CACTVS 3.370 CC#CC[C](O)(c1ccc(cc1)N2CCN(C[CH]2C#CC)[S](=O)(=O)c3ccc(N)nc3)C(F)(F)F -2TE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CC#CC[C@@](c1ccc(cc1)[N@@]2CC[N@](C[C@@H]2C#CC)S(=O)(=O)c3ccc(nc3)N)(C(F)(F)F)O -2TE SMILES "OpenEye OEToolkits" 1.7.6 CC#CCC(c1ccc(cc1)N2CCN(CC2C#CC)S(=O)(=O)c3ccc(nc3)N)(C(F)(F)F)O +2TE SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(nc1)N)N3CC(C#CC)N(c2ccc(cc2)C(O)(CC#CC)C(F)(F)F)CC3" +2TE InChI InChI 1.03 "InChI=1S/C24H25F3N4O3S/c1-3-5-13-23(32,24(25,26)27)18-7-9-19(10-8-18)31-15-14-30(17-20(31)6-4-2)35(33,34)21-11-12-22(28)29-16-21/h7-12,16,20,32H,13-15,17H2,1-2H3,(H2,28,29)/t20-,23+/m0/s1" +2TE InChIKey InChI 1.03 DWZSLEBNXFXVGP-NZQKXSOJSA-N +2TE SMILES_CANONICAL CACTVS 3.370 "CC#CC[C@@](O)(c1ccc(cc1)N2CCN(C[C@@H]2C#CC)[S](=O)(=O)c3ccc(N)nc3)C(F)(F)F" +2TE SMILES CACTVS 3.370 "CC#CC[C](O)(c1ccc(cc1)N2CCN(C[CH]2C#CC)[S](=O)(=O)c3ccc(N)nc3)C(F)(F)F" +2TE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC#CC[C@@](c1ccc(cc1)[N@@]2CC[N@](C[C@@H]2C#CC)S(=O)(=O)c3ccc(nc3)N)(C(F)(F)F)O" +2TE SMILES "OpenEye OEToolkits" 1.7.6 "CC#CCC(c1ccc(cc1)N2CCN(CC2C#CC)S(=O)(=O)c3ccc(nc3)N)(C(F)(F)F)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2TE acedrg 243 "dictionary generator" -2TE acedrg_database 11 "data source" -2TE rdkit 2017.03.2 "Chemoinformatics tool" -2TE refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2TE acedrg 326 "dictionary generator" +2TE acedrg_database 12 "data source" +2TE rdkit 2023.03.3 "Chemoinformatics tool" +2TE servalcat 0.4.120 'optimization tool' diff --git a/2/2TF.cif b/2/2TF.cif index baf6fbc1c..8db89ca1c 100644 --- a/2/2TF.cif +++ b/2/2TF.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,143 +7,206 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2TF 2TF (2S)-2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-3,3,3-trifluoropropane-1,2-diol NON-POLYMER 56 33 . -# +2TF 2TF "(2S)-2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-3,3,3-trifluoropropane-1,2-diol" NON-POLYMER 56 33 . + data_comp_2TF -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2TF C19 C CR16 0 -3.800 -48.991 16.447 -2TF C18 C CR16 0 -4.937 -49.006 17.238 -2TF C17 C CR6 0 -6.060 -48.253 16.826 -2TF N4 N NH2 0 -7.198 -48.226 17.553 -2TF N3 N NRD6 0 -6.037 -47.519 15.672 -2TF C16 C CR16 0 -4.915 -47.527 14.928 -2TF C5 C CR6 0 -3.779 -48.249 15.271 -2TF S1 S S3 0 -2.334 -48.209 14.250 -2TF O1 O O 0 -2.739 -47.880 12.919 -2TF O2 O O 0 -1.606 -49.419 14.471 -2TF N2 N NT 0 -1.407 -46.972 14.797 -2TF C3 C CH2 0 -1.971 -45.617 14.615 -2TF C2 C CH1 0 -0.951 -44.529 14.926 -2TF C13 C CSP 0 0.079 -44.477 13.866 -2TF C14 C CSP 0 0.913 -44.373 13.024 -2TF C15 C CH3 0 1.966 -44.227 12.022 -2TF C4 C CH2 0 -0.777 -47.165 16.118 -2TF C1 C CH2 0 0.247 -46.091 16.413 -2TF N1 N NR6 0 -0.350 -44.763 16.245 -2TF C6 C CR6 0 -0.424 -43.805 17.254 -2TF C11 C CR16 0 0.070 -42.508 17.062 -2TF C10 C CR16 0 -0.019 -41.564 18.070 -2TF C7 C CR16 0 -1.014 -44.116 18.485 -2TF C8 C CR16 0 -1.095 -43.166 19.487 -2TF C9 C CR6 0 -0.602 -41.870 19.306 -2TF C12 C CT 0 -0.708 -40.829 20.432 -2TF C21 C CT 0 -2.179 -40.358 20.584 -2TF F2 F F 0 -2.686 -39.920 19.427 -2TF F3 F F 0 -2.988 -41.330 21.017 -2TF F1 F F 0 -2.289 -39.353 21.456 -2TF O3 O OH1 0 0.073 -39.660 20.142 -2TF C20 C CH2 0 -0.148 -41.366 21.741 -2TF O4 O OH1 0 -0.041 -40.352 22.738 -2TF H1 H H 0 -3.046 -49.487 16.708 -2TF H2 H H 0 -4.963 -49.511 18.036 -2TF H3 H H 0 -7.869 -47.720 17.300 -2TF H4 H H 0 -7.263 -48.716 18.278 -2TF H5 H H 0 -4.903 -47.023 14.138 -2TF H6 H H 0 -2.278 -45.505 13.692 -2TF H7 H H 0 -2.745 -45.505 15.205 -2TF H8 H H 0 -1.421 -43.658 14.929 -2TF H9 H H 0 1.609 -43.776 11.240 -2TF H10 H H 0 2.294 -45.105 11.766 -2TF H11 H H 0 2.696 -43.705 12.392 -2TF H12 H H 0 -0.335 -48.036 16.153 -2TF H13 H H 0 -1.465 -47.150 16.813 -2TF H14 H H 0 1.013 -46.193 15.811 -2TF H15 H H 0 0.570 -46.195 17.333 -2TF H16 H H 0 0.463 -42.280 16.246 -2TF H17 H H 0 0.324 -40.703 17.910 -2TF H18 H H 0 -1.351 -44.975 18.632 -2TF H19 H H 0 -1.497 -43.404 20.306 -2TF H20 H H 0 -0.280 -39.159 19.551 -2TF H21 H H 0 0.741 -41.748 21.575 -2TF H22 H H 0 -0.729 -42.082 22.078 -2TF H23 H H 0 0.178 -40.711 23.472 +2TF C19 C19 C CR16 0 5.432 1.030 -0.349 +2TF C18 C18 C CR16 0 5.867 2.255 0.099 +2TF C17 C17 C CR6 0 5.622 3.395 -0.688 +2TF N4 N4 N NH2 0 6.025 4.622 -0.303 +2TF N3 N3 N N20 0 4.969 3.302 -1.868 +2TF C16 C16 C CR16 0 4.551 2.100 -2.290 +2TF C5 C5 C CR6 0 4.757 0.937 -1.568 +2TF S1 S1 S S3 0 4.178 -0.619 -2.178 +2TF O1 O1 O O 0 4.175 -0.558 -3.607 +2TF O2 O2 O O 0 4.944 -1.652 -1.552 +2TF N2 N2 N N30 0 2.620 -0.796 -1.677 +2TF C3 C3 C CH2 0 2.364 -0.942 -0.226 +2TF C2 C2 C CH1 0 1.005 -1.578 0.037 +2TF C13 C13 C CSP 0 1.077 -3.020 -0.229 +2TF C14 C14 C CSP 0 1.127 -4.196 -0.399 +2TF C15 C15 C CH3 0 1.184 -5.646 -0.573 +2TF C4 C4 C CH2 0 1.556 -0.031 -2.369 +2TF C1 C1 C CH2 0 0.226 -0.734 -2.180 +2TF N1 N1 N NH0 0 -0.098 -0.952 -0.748 +2TF C6 C6 C CR6 0 -1.398 -0.554 -0.155 +2TF C11 C11 C CR16 0 -1.580 -0.314 1.221 +2TF C10 C10 C CR16 0 -2.801 0.029 1.769 +2TF C7 C7 C CR16 0 -2.586 -0.491 -0.911 +2TF C8 C8 C CR16 0 -3.810 -0.152 -0.363 +2TF C9 C9 C CR6 0 -3.958 0.122 0.996 +2TF C12 C12 C CT 0 -5.318 0.493 1.621 +2TF C21 C21 C CT 0 -5.816 -0.600 2.603 +2TF F2 F2 F F 0 -5.124 -0.637 3.742 +2TF F3 F3 F F 0 -7.091 -0.427 2.950 +2TF F1 F1 F F 0 -5.734 -1.821 2.073 +2TF O3 O3 O OH1 0 -6.390 0.530 0.659 +2TF C20 C20 C CH2 0 -5.246 1.890 2.261 +2TF O4 O4 O OH1 0 -6.517 2.391 2.669 +2TF H1 H1 H H 0 5.587 0.263 0.166 +2TF H2 H2 H H 0 6.324 2.336 0.919 +2TF H3 H3 H H 0 5.860 5.317 -0.812 +2TF H4 H4 H H 0 6.452 4.733 0.455 +2TF H5 H5 H H 0 4.098 2.050 -3.109 +2TF H6 H6 H H 0 2.395 -0.060 0.202 +2TF H7 H7 H H 0 3.060 -1.497 0.179 +2TF H8 H8 H H 0 0.824 -1.483 0.974 +2TF H9 H9 H H 0 0.289 -6.009 -0.671 +2TF H10 H10 H H 0 1.603 -6.061 0.198 +2TF H11 H11 H H 0 1.699 -5.872 -1.364 +2TF H12 H12 H H 0 1.753 0.033 -3.323 +2TF H13 H13 H H 0 1.505 0.876 -2.007 +2TF H14 H14 H H 0 0.252 -1.597 -2.642 +2TF H15 H15 H H 0 -0.467 -0.192 -2.602 +2TF H16 H16 H H 0 -0.839 -0.341 1.793 +2TF H17 H17 H H 0 -2.848 0.202 2.696 +2TF H18 H18 H H 0 -2.551 -0.661 -1.832 +2TF H19 H19 H H 0 -4.560 -0.106 -0.932 +2TF H20 H20 H H 0 -6.310 1.141 0.081 +2TF H21 H21 H H 0 -4.859 2.519 1.625 +2TF H22 H22 H H 0 -4.665 1.877 3.043 +2TF H23 H23 H H 0 -6.422 3.155 3.018 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2TF C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,1|N<2>,1|N<3>} +2TF C18 C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(H){1|C<3>,1|S<4>} +2TF C17 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHH){1|C<3>,2|H<1>} +2TF N4 N(C[6a]C[6a]N[6a])(H)2 +2TF N3 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,1|H<1>,1|S<4>} +2TF C16 C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +2TF C5 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SN[6]OO){1|C<3>,1|H<1>} +2TF S1 S(C[6a]C[6a]2)(N[6]C[6]2)(O)2 +2TF O1 O(SC[6a]N[6]O) +2TF O2 O(SC[6a]N[6]O) +2TF N2 N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<2>,1|N<3>,3|H<1>} +2TF C3 C[6](C[6]N[6]CH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>} +2TF C2 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(CC)(H){1|C<4>,1|S<4>,2|C<3>,2|H<1>} +2TF C13 C(C[6]C[6]N[6]H)(CC) +2TF C14 C(CC[6])(CH3) +2TF C15 C(CC)(H)3 +2TF C4 C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>} +2TF C1 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<2>,1|C<4>,1|H<1>,1|S<4>,2|C<3>} +2TF N1 N[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH){1|N<3>,2|C<3>,6|H<1>} +2TF C6 C[6a](C[6a]C[6a]H)2(N[6]C[6]2){1|C<2>,1|C<3>,2|C<4>,5|H<1>} +2TF C11 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,3|C<4>} +2TF C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +2TF C7 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,3|C<4>} +2TF C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +2TF C9 C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>} +2TF C12 C(C[6a]C[6a]2)(CHHO)(CF3)(OH) +2TF C21 C(CC[6a]CO)(F)3 +2TF F2 F(CCFF) +2TF F3 F(CCFF) +2TF F1 F(CCFF) +2TF O3 O(CC[6a]CC)(H) +2TF C20 C(CC[6a]CO)(OH)(H)2 +2TF O4 O(CCHH)(H) +2TF H1 H(C[6a]C[6a]2) +2TF H2 H(C[6a]C[6a]2) +2TF H3 H(NC[6a]H) +2TF H4 H(NC[6a]H) +2TF H5 H(C[6a]C[6a]N[6a]) +2TF H6 H(C[6]C[6]N[6]H) +2TF H7 H(C[6]C[6]N[6]H) +2TF H8 H(C[6]C[6]N[6]C) +2TF H9 H(CCHH) +2TF H10 H(CCHH) +2TF H11 H(CCHH) +2TF H12 H(C[6]C[6]N[6]H) +2TF H13 H(C[6]C[6]N[6]H) +2TF H14 H(C[6]C[6]N[6]H) +2TF H15 H(C[6]C[6]N[6]H) +2TF H16 H(C[6a]C[6a]2) +2TF H17 H(C[6a]C[6a]2) +2TF H18 H(C[6a]C[6a]2) +2TF H19 H(C[6a]C[6a]2) +2TF H20 H(OC) +2TF H21 H(CCHO) +2TF H22 H(CCHO) +2TF H23 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2TF S1 O1 DOUBLE n 1.429 0.0100 1.429 0.0100 -2TF C14 C15 SINGLE n 1.461 0.0100 1.461 0.0100 -2TF N3 C16 DOUBLE y 1.342 0.0100 1.342 0.0100 -2TF C16 C5 SINGLE y 1.382 0.0133 1.382 0.0133 -2TF C17 N3 SINGLE y 1.350 0.0190 1.350 0.0190 -2TF C5 S1 SINGLE n 1.768 0.0100 1.768 0.0100 -2TF S1 O2 DOUBLE n 1.429 0.0100 1.429 0.0100 -2TF S1 N2 SINGLE n 1.636 0.0105 1.636 0.0105 -2TF C13 C14 TRIPLE n 1.189 0.0100 1.189 0.0100 -2TF C19 C5 DOUBLE y 1.388 0.0100 1.388 0.0100 -2TF C2 C13 SINGLE n 1.477 0.0100 1.477 0.0100 -2TF N2 C3 SINGLE n 1.473 0.0100 1.473 0.0100 -2TF C3 C2 SINGLE n 1.520 0.0115 1.520 0.0115 -2TF C17 N4 SINGLE n 1.345 0.0200 1.345 0.0200 -2TF C18 C17 DOUBLE y 1.399 0.0200 1.399 0.0200 -2TF N2 C4 SINGLE n 1.471 0.0100 1.471 0.0100 -2TF C2 N1 SINGLE n 1.465 0.0112 1.465 0.0112 -2TF C19 C18 SINGLE y 1.382 0.0100 1.382 0.0100 -2TF C4 C1 SINGLE n 1.511 0.0100 1.511 0.0100 -2TF C1 N1 SINGLE n 1.464 0.0109 1.464 0.0109 -2TF N1 C6 SINGLE n 1.388 0.0200 1.388 0.0200 -2TF C6 C11 DOUBLE y 1.398 0.0124 1.398 0.0124 -2TF C11 C10 SINGLE y 1.380 0.0100 1.380 0.0100 -2TF C6 C7 SINGLE y 1.398 0.0124 1.398 0.0124 -2TF C10 C9 DOUBLE y 1.391 0.0100 1.391 0.0100 -2TF C7 C8 DOUBLE y 1.380 0.0100 1.380 0.0100 -2TF C8 C9 SINGLE y 1.391 0.0100 1.391 0.0100 -2TF C9 C12 SINGLE n 1.527 0.0100 1.527 0.0100 -2TF C12 O3 SINGLE n 1.426 0.0153 1.426 0.0153 -2TF C12 C20 SINGLE n 1.507 0.0200 1.507 0.0200 -2TF C12 C21 SINGLE n 1.545 0.0127 1.545 0.0127 -2TF C21 F2 SINGLE n 1.336 0.0106 1.336 0.0106 -2TF C20 O4 SINGLE n 1.421 0.0200 1.421 0.0200 -2TF C21 F1 SINGLE n 1.336 0.0106 1.336 0.0106 -2TF C21 F3 SINGLE n 1.336 0.0106 1.336 0.0106 -2TF C19 H1 SINGLE n 1.082 0.0130 0.940 0.0163 -2TF C18 H2 SINGLE n 1.082 0.0130 0.945 0.0200 -2TF N4 H3 SINGLE n 1.016 0.0100 0.877 0.0200 -2TF N4 H4 SINGLE n 1.016 0.0100 0.877 0.0200 -2TF C16 H5 SINGLE n 1.082 0.0130 0.937 0.0100 -2TF C3 H6 SINGLE n 1.089 0.0100 0.980 0.0149 -2TF C3 H7 SINGLE n 1.089 0.0100 0.980 0.0149 -2TF C2 H8 SINGLE n 1.089 0.0100 0.990 0.0186 -2TF C15 H9 SINGLE n 1.089 0.0100 0.971 0.0200 -2TF C15 H10 SINGLE n 1.089 0.0100 0.971 0.0200 -2TF C15 H11 SINGLE n 1.089 0.0100 0.971 0.0200 -2TF C4 H12 SINGLE n 1.089 0.0100 0.978 0.0101 -2TF C4 H13 SINGLE n 1.089 0.0100 0.978 0.0101 -2TF C1 H14 SINGLE n 1.089 0.0100 0.980 0.0193 -2TF C1 H15 SINGLE n 1.089 0.0100 0.980 0.0193 -2TF C11 H16 SINGLE n 1.082 0.0130 0.934 0.0100 -2TF C10 H17 SINGLE n 1.082 0.0130 0.943 0.0173 -2TF C7 H18 SINGLE n 1.082 0.0130 0.934 0.0100 -2TF C8 H19 SINGLE n 1.082 0.0130 0.943 0.0173 -2TF O3 H20 SINGLE n 0.970 0.0120 0.848 0.0200 -2TF C20 H21 SINGLE n 1.089 0.0100 0.982 0.0200 -2TF C20 H22 SINGLE n 1.089 0.0100 0.982 0.0200 -2TF O4 H23 SINGLE n 0.970 0.0120 0.846 0.0200 +2TF S1 O1 DOUBLE n 1.429 0.0100 1.429 0.0100 +2TF C14 C15 SINGLE n 1.461 0.0100 1.461 0.0100 +2TF N3 C16 DOUBLE y 1.341 0.0100 1.341 0.0100 +2TF C16 C5 SINGLE y 1.384 0.0145 1.384 0.0145 +2TF C17 N3 SINGLE y 1.348 0.0139 1.348 0.0139 +2TF C5 S1 SINGLE n 1.760 0.0145 1.760 0.0145 +2TF S1 O2 DOUBLE n 1.429 0.0100 1.429 0.0100 +2TF S1 N2 SINGLE n 1.637 0.0100 1.637 0.0100 +2TF C13 C14 TRIPLE n 1.190 0.0100 1.190 0.0100 +2TF C19 C5 DOUBLE y 1.397 0.0136 1.397 0.0136 +2TF C2 C13 SINGLE n 1.467 0.0100 1.467 0.0100 +2TF N2 C3 SINGLE n 1.473 0.0100 1.473 0.0100 +2TF C3 C2 SINGLE n 1.518 0.0117 1.518 0.0117 +2TF C17 N4 SINGLE n 1.340 0.0172 1.340 0.0172 +2TF C18 C17 DOUBLE y 1.403 0.0147 1.403 0.0147 +2TF N2 C4 SINGLE n 1.473 0.0100 1.473 0.0100 +2TF C2 N1 SINGLE n 1.465 0.0128 1.465 0.0128 +2TF C19 C18 SINGLE y 1.375 0.0100 1.375 0.0100 +2TF C4 C1 SINGLE n 1.512 0.0105 1.512 0.0105 +2TF C1 N1 SINGLE n 1.465 0.0108 1.465 0.0108 +2TF N1 C6 SINGLE n 1.399 0.0200 1.399 0.0200 +2TF C6 C11 DOUBLE y 1.397 0.0117 1.397 0.0117 +2TF C11 C10 SINGLE y 1.383 0.0100 1.383 0.0100 +2TF C6 C7 SINGLE y 1.397 0.0117 1.397 0.0117 +2TF C10 C9 DOUBLE y 1.392 0.0122 1.392 0.0122 +2TF C7 C8 DOUBLE y 1.383 0.0100 1.383 0.0100 +2TF C8 C9 SINGLE y 1.392 0.0122 1.392 0.0122 +2TF C9 C12 SINGLE n 1.527 0.0100 1.527 0.0100 +2TF C12 O3 SINGLE n 1.435 0.0117 1.435 0.0117 +2TF C12 C20 SINGLE n 1.531 0.0100 1.531 0.0100 +2TF C12 C21 SINGLE n 1.538 0.0147 1.538 0.0147 +2TF C21 F2 SINGLE n 1.334 0.0117 1.334 0.0117 +2TF C20 O4 SINGLE n 1.425 0.0100 1.425 0.0100 +2TF C21 F1 SINGLE n 1.334 0.0117 1.334 0.0117 +2TF C21 F3 SINGLE n 1.334 0.0117 1.334 0.0117 +2TF C19 H1 SINGLE n 1.085 0.0150 0.937 0.0168 +2TF C18 H2 SINGLE n 1.085 0.0150 0.942 0.0200 +2TF N4 H3 SINGLE n 1.013 0.0120 0.875 0.0200 +2TF N4 H4 SINGLE n 1.013 0.0120 0.875 0.0200 +2TF C16 H5 SINGLE n 1.085 0.0150 0.937 0.0100 +2TF C3 H6 SINGLE n 1.092 0.0100 0.979 0.0162 +2TF C3 H7 SINGLE n 1.092 0.0100 0.979 0.0162 +2TF C2 H8 SINGLE n 1.092 0.0100 0.968 0.0200 +2TF C15 H9 SINGLE n 1.092 0.0100 0.971 0.0200 +2TF C15 H10 SINGLE n 1.092 0.0100 0.971 0.0200 +2TF C15 H11 SINGLE n 1.092 0.0100 0.971 0.0200 +2TF C4 H12 SINGLE n 1.092 0.0100 0.977 0.0110 +2TF C4 H13 SINGLE n 1.092 0.0100 0.977 0.0110 +2TF C1 H14 SINGLE n 1.092 0.0100 0.979 0.0176 +2TF C1 H15 SINGLE n 1.092 0.0100 0.979 0.0176 +2TF C11 H16 SINGLE n 1.085 0.0150 0.940 0.0156 +2TF C10 H17 SINGLE n 1.085 0.0150 0.944 0.0143 +2TF C7 H18 SINGLE n 1.085 0.0150 0.940 0.0156 +2TF C8 H19 SINGLE n 1.085 0.0150 0.944 0.0143 +2TF O3 H20 SINGLE n 0.972 0.0180 0.840 0.0200 +2TF C20 H21 SINGLE n 1.092 0.0100 0.975 0.0147 +2TF C20 H22 SINGLE n 1.092 0.0100 0.975 0.0147 +2TF O4 H23 SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -152,107 +214,108 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2TF C5 C19 C18 120.189 1.50 -2TF C5 C19 H1 120.077 1.50 -2TF C18 C19 H1 119.733 1.50 -2TF C17 C18 C19 118.719 1.50 -2TF C17 C18 H2 120.621 1.50 -2TF C19 C18 H2 120.660 1.50 -2TF N3 C17 N4 117.129 1.95 -2TF N3 C17 C18 121.232 1.50 -2TF N4 C17 C18 121.639 1.50 -2TF C17 N4 H3 119.818 1.59 -2TF C17 N4 H4 119.818 1.59 -2TF H3 N4 H4 120.363 1.85 -2TF C16 N3 C17 117.774 1.50 -2TF N3 C16 C5 123.185 1.50 -2TF N3 C16 H5 118.405 1.50 -2TF C5 C16 H5 118.411 1.50 -2TF C16 C5 S1 120.492 1.50 -2TF C16 C5 C19 118.901 1.50 -2TF S1 C5 C19 120.607 1.50 -2TF O1 S1 C5 107.830 1.50 -2TF O1 S1 O2 119.764 1.50 -2TF O1 S1 N2 106.552 1.50 -2TF C5 S1 O2 107.830 1.50 -2TF C5 S1 N2 107.501 1.50 -2TF O2 S1 N2 106.552 1.50 -2TF S1 N2 C3 117.503 2.12 -2TF S1 N2 C4 116.783 1.50 -2TF C3 N2 C4 112.437 1.50 -2TF N2 C3 C2 110.258 1.51 -2TF N2 C3 H6 109.668 1.50 -2TF N2 C3 H7 109.668 1.50 -2TF C2 C3 H6 109.312 1.50 -2TF C2 C3 H7 109.312 1.50 -2TF H6 C3 H7 108.200 1.50 -2TF C13 C2 C3 109.549 1.94 -2TF C13 C2 N1 110.476 1.50 -2TF C13 C2 H8 107.865 1.50 -2TF C3 C2 N1 110.160 1.50 -2TF C3 C2 H8 108.511 1.50 -2TF N1 C2 H8 109.078 1.50 -2TF C14 C13 C2 176.950 1.93 -2TF C15 C14 C13 178.169 1.50 -2TF C14 C15 H9 109.471 1.50 -2TF C14 C15 H10 109.471 1.50 -2TF C14 C15 H11 109.471 1.50 -2TF H9 C15 H10 109.163 2.69 -2TF H9 C15 H11 109.163 2.69 -2TF H10 C15 H11 109.163 2.69 -2TF N2 C4 C1 110.691 1.50 -2TF N2 C4 H12 109.891 1.50 -2TF N2 C4 H13 109.891 1.50 -2TF C1 C4 H12 109.477 1.50 -2TF C1 C4 H13 109.477 1.50 -2TF H12 C4 H13 108.243 1.50 -2TF C4 C1 N1 110.454 1.50 -2TF C4 C1 H14 109.522 1.50 -2TF C4 C1 H15 109.522 1.50 -2TF N1 C1 H14 109.564 1.50 -2TF N1 C1 H15 109.564 1.50 -2TF H14 C1 H15 108.196 1.50 -2TF C2 N1 C1 114.960 2.92 -2TF C2 N1 C6 120.758 3.00 -2TF C1 N1 C6 124.282 1.63 -2TF N1 C6 C11 120.486 1.79 -2TF N1 C6 C7 120.486 1.79 -2TF C11 C6 C7 119.028 1.78 -2TF C6 C11 C10 120.507 1.50 -2TF C6 C11 H16 119.653 1.50 -2TF C10 C11 H16 119.840 1.50 -2TF C11 C10 C9 120.857 1.50 -2TF C11 C10 H17 119.368 1.50 -2TF C9 C10 H17 119.776 1.50 -2TF C6 C7 C8 120.507 1.50 -2TF C6 C7 H18 119.653 1.50 -2TF C8 C7 H18 119.840 1.50 -2TF C7 C8 C9 120.857 1.50 -2TF C7 C8 H19 119.368 1.50 -2TF C9 C8 H19 119.776 1.50 -2TF C10 C9 C8 118.245 1.50 -2TF C10 C9 C12 120.877 1.60 -2TF C8 C9 C12 120.877 1.60 -2TF C9 C12 O3 109.518 2.08 -2TF C9 C12 C20 111.525 1.84 -2TF C9 C12 C21 109.671 1.82 -2TF O3 C12 C20 109.482 3.00 -2TF O3 C12 C21 106.247 2.67 -2TF C20 C12 C21 111.094 2.85 -2TF C12 C21 F2 111.924 1.50 -2TF C12 C21 F1 111.924 1.50 -2TF C12 C21 F3 111.924 1.50 -2TF F2 C21 F1 106.879 1.50 -2TF F2 C21 F3 106.879 1.50 -2TF F1 C21 F3 106.879 1.50 -2TF C12 O3 H20 109.306 3.00 -2TF C12 C20 O4 109.482 3.00 -2TF C12 C20 H21 109.155 1.50 -2TF C12 C20 H22 109.155 1.50 -2TF O4 C20 H21 109.256 1.50 -2TF O4 C20 H22 109.256 1.50 -2TF H21 C20 H22 108.319 1.50 -2TF C20 O4 H23 108.972 3.00 +2TF C5 C19 C18 120.155 1.50 +2TF C5 C19 H1 120.024 1.50 +2TF C18 C19 H1 119.820 1.50 +2TF C17 C18 C19 118.752 1.50 +2TF C17 C18 H2 120.284 2.38 +2TF C19 C18 H2 120.964 1.50 +2TF N3 C17 N4 117.574 2.20 +2TF N3 C17 C18 120.662 2.63 +2TF N4 C17 C18 121.761 1.50 +2TF C17 N4 H3 119.693 3.00 +2TF C17 N4 H4 119.693 3.00 +2TF H3 N4 H4 120.613 3.00 +2TF C16 N3 C17 118.061 2.11 +2TF N3 C16 C5 123.069 1.50 +2TF N3 C16 H5 118.248 1.50 +2TF C5 C16 H5 118.683 1.50 +2TF C16 C5 S1 120.192 1.50 +2TF C16 C5 C19 119.300 1.50 +2TF S1 C5 C19 120.508 1.50 +2TF O1 S1 C5 107.980 1.50 +2TF O1 S1 O2 119.769 1.50 +2TF O1 S1 N2 106.573 1.50 +2TF C5 S1 O2 107.980 1.50 +2TF C5 S1 N2 107.268 2.13 +2TF O2 S1 N2 106.573 1.50 +2TF S1 N2 C3 117.438 3.00 +2TF S1 N2 C4 117.112 1.91 +2TF C3 N2 C4 112.474 1.50 +2TF N2 C3 C2 109.818 2.32 +2TF N2 C3 H6 109.359 1.50 +2TF N2 C3 H7 109.359 1.50 +2TF C2 C3 H6 109.272 1.50 +2TF C2 C3 H7 109.272 1.50 +2TF H6 C3 H7 108.153 1.50 +2TF C13 C2 C3 109.580 3.00 +2TF C13 C2 N1 110.127 2.66 +2TF C13 C2 H8 107.897 1.50 +2TF C3 C2 N1 110.123 2.57 +2TF C3 C2 H8 108.643 1.50 +2TF N1 C2 H8 109.119 1.50 +2TF C14 C13 C2 180.000 3.00 +2TF C15 C14 C13 180.000 3.00 +2TF C14 C15 H9 110.742 3.00 +2TF C14 C15 H10 110.742 3.00 +2TF C14 C15 H11 110.742 3.00 +2TF H9 C15 H10 108.952 3.00 +2TF H9 C15 H11 108.952 3.00 +2TF H10 C15 H11 108.952 3.00 +2TF N2 C4 C1 108.695 1.50 +2TF N2 C4 H12 109.875 1.50 +2TF N2 C4 H13 109.875 1.50 +2TF C1 C4 H12 109.777 1.50 +2TF C1 C4 H13 109.777 1.50 +2TF H12 C4 H13 108.425 1.50 +2TF C4 C1 N1 110.333 1.50 +2TF C4 C1 H14 109.376 1.50 +2TF C4 C1 H15 109.376 1.50 +2TF N1 C1 H14 109.612 1.50 +2TF N1 C1 H15 109.612 1.50 +2TF H14 C1 H15 108.159 1.50 +2TF C2 N1 C1 117.458 3.00 +2TF C2 N1 C6 121.567 3.00 +2TF C1 N1 C6 120.975 3.00 +2TF N1 C6 C11 120.395 2.31 +2TF N1 C6 C7 120.395 2.31 +2TF C11 C6 C7 119.210 3.00 +2TF C6 C11 C10 120.339 2.21 +2TF C6 C11 H16 119.751 1.50 +2TF C10 C11 H16 119.910 1.50 +2TF C11 C10 C9 120.890 1.50 +2TF C11 C10 H17 119.451 1.50 +2TF C9 C10 H17 119.659 1.50 +2TF C6 C7 C8 120.339 2.21 +2TF C6 C7 H18 119.751 1.50 +2TF C8 C7 H18 119.910 1.50 +2TF C7 C8 C9 120.890 1.50 +2TF C7 C8 H19 119.451 1.50 +2TF C9 C8 H19 119.659 1.50 +2TF C10 C9 C8 118.333 1.50 +2TF C10 C9 C12 120.834 2.71 +2TF C8 C9 C12 120.834 2.71 +2TF C9 C12 O3 109.340 3.00 +2TF C9 C12 C20 108.293 2.42 +2TF C9 C12 C21 109.968 2.90 +2TF O3 C12 C20 108.048 3.00 +2TF O3 C12 C21 106.920 3.00 +2TF C20 C12 C21 110.837 3.00 +2TF C12 C21 F2 112.554 1.50 +2TF C12 C21 F1 112.554 1.50 +2TF C12 C21 F3 112.554 1.50 +2TF F2 C21 F1 106.833 1.50 +2TF F2 C21 F3 106.833 1.50 +2TF F1 C21 F3 106.833 1.50 +2TF C12 O3 H20 109.460 3.00 +2TF C12 C20 O4 112.746 1.50 +2TF C12 C20 H21 109.569 3.00 +2TF C12 C20 H22 109.569 3.00 +2TF O4 C20 H21 108.349 2.43 +2TF O4 C20 H22 108.349 2.43 +2TF H21 C20 H22 107.145 2.72 +2TF C20 O4 H23 109.690 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -263,35 +326,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2TF const_37 C17 C18 C19 C5 0.000 10.0 2 -2TF const_22 C18 C19 C5 S1 180.000 10.0 2 -2TF sp3_sp3_2 C2 C3 N2 S1 180.000 10.0 3 -2TF sp3_sp3_35 C1 C4 N2 S1 -60.000 10.0 3 -2TF sp3_sp3_10 C13 C2 C3 N2 180.000 10.0 3 -2TF sp2_sp3_2 C1 N1 C2 C13 120.000 10.0 6 -2TF other_tor_1 C2 C13 C14 C15 180.000 10.0 1 -2TF sp3_sp3_25 C13 C14 C15 H9 180.000 10.0 3 -2TF sp3_sp3_16 N1 C1 C4 N2 60.000 10.0 3 -2TF sp2_sp3_7 C2 N1 C1 C4 0.000 10.0 6 -2TF sp2_sp2_5 C11 C6 N1 C2 180.000 5.0 2 -2TF const_sp2_sp2_2 C10 C11 C6 N1 180.000 5.0 2 -2TF const_43 N1 C6 C7 C8 180.000 10.0 2 -2TF const_35 N4 C17 C18 C19 180.000 10.0 2 -2TF const_sp2_sp2_5 C9 C10 C11 C6 0.000 5.0 2 -2TF const_10 C11 C10 C9 C12 180.000 10.0 2 -2TF const_17 C6 C7 C8 C9 0.000 10.0 2 -2TF const_14 C7 C8 C9 C12 180.000 10.0 2 -2TF sp2_sp3_19 C10 C9 C12 O3 150.000 10.0 6 -2TF sp3_sp3_55 O3 C12 C21 F2 60.000 10.0 3 -2TF sp3_sp3_41 C20 C12 O3 H20 60.000 10.0 3 -2TF sp3_sp3_46 O3 C12 C20 O4 60.000 10.0 3 -2TF sp2_sp2_3 N3 C17 N4 H3 0.000 5.0 2 -2TF const_32 N4 C17 N3 C16 180.000 10.0 2 -2TF sp3_sp3_61 C12 C20 O4 H23 180.000 10.0 3 -2TF const_29 C5 C16 N3 C17 0.000 10.0 2 -2TF const_26 N3 C16 C5 S1 180.000 10.0 2 -2TF sp2_sp3_13 C16 C5 S1 O1 150.000 10.0 6 -2TF sp3_sp3_29 C3 N2 S1 O1 -60.000 10.0 3 +2TF const_0 C17 C18 C19 C5 0.000 0.0 1 +2TF const_1 C18 C19 C5 S1 180.000 0.0 1 +2TF sp3_sp3_1 C2 C3 N2 S1 180.000 10.0 3 +2TF sp3_sp3_2 C1 C4 N2 S1 -60.000 10.0 3 +2TF sp3_sp3_3 C13 C2 C3 N2 180.000 10.0 3 +2TF sp2_sp3_1 C1 N1 C2 C13 120.000 20.0 6 +2TF sp3_sp3_4 N1 C1 C4 N2 60.000 10.0 3 +2TF sp2_sp3_2 C2 N1 C1 C4 0.000 20.0 6 +2TF sp2_sp2_1 C11 C6 N1 C2 180.000 5.0 2 +2TF const_2 C10 C11 C6 N1 180.000 0.0 1 +2TF const_3 N1 C6 C7 C8 180.000 0.0 1 +2TF const_4 N4 C17 C18 C19 180.000 0.0 1 +2TF const_5 C9 C10 C11 C6 0.000 0.0 1 +2TF const_6 C11 C10 C9 C12 180.000 0.0 1 +2TF const_7 C6 C7 C8 C9 0.000 0.0 1 +2TF const_8 C7 C8 C9 C12 180.000 0.0 1 +2TF sp2_sp3_3 C10 C9 C12 O3 150.000 20.0 6 +2TF sp3_sp3_5 O3 C12 C21 F2 60.000 10.0 3 +2TF sp3_sp3_6 C20 C12 O3 H20 60.000 10.0 3 +2TF sp3_sp3_7 O3 C12 C20 O4 60.000 10.0 3 +2TF sp2_sp2_2 N3 C17 N4 H3 0.000 5.0 2 +2TF const_9 N4 C17 N3 C16 180.000 0.0 1 +2TF sp3_sp3_8 C12 C20 O4 H23 180.000 10.0 3 +2TF const_10 C5 C16 N3 C17 0.000 0.0 1 +2TF const_11 N3 C16 C5 S1 180.000 0.0 1 +2TF sp2_sp3_4 C16 C5 S1 O1 150.000 20.0 6 +2TF sp3_sp3_9 C3 N2 S1 O1 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -300,66 +362,93 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -2TF chir_1 S1 O1 O2 N2 both -2TF chir_2 N2 S1 C3 C4 negative -2TF chir_3 C2 N1 C3 C13 positive -2TF chir_4 C12 O3 C21 C20 positive -2TF chir_5 C21 F2 F1 F3 both +2TF chir_1 C2 N1 C3 C13 positive +2TF chir_2 C12 O3 C21 C20 positive +2TF chir_3 S1 O1 O2 N2 both +2TF chir_4 N2 S1 C3 C4 both +2TF chir_5 C21 F2 F1 F3 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2TF plan-1 C16 0.020 -2TF plan-1 C17 0.020 -2TF plan-1 C18 0.020 -2TF plan-1 C19 0.020 -2TF plan-1 C5 0.020 -2TF plan-1 H1 0.020 -2TF plan-1 H2 0.020 -2TF plan-1 H5 0.020 -2TF plan-1 N3 0.020 -2TF plan-1 N4 0.020 -2TF plan-1 S1 0.020 -2TF plan-2 C10 0.020 -2TF plan-2 C11 0.020 -2TF plan-2 C12 0.020 -2TF plan-2 C6 0.020 -2TF plan-2 C7 0.020 -2TF plan-2 C8 0.020 -2TF plan-2 C9 0.020 -2TF plan-2 H16 0.020 -2TF plan-2 H17 0.020 -2TF plan-2 H18 0.020 -2TF plan-2 H19 0.020 -2TF plan-2 N1 0.020 -2TF plan-3 C17 0.020 -2TF plan-3 H3 0.020 -2TF plan-3 H4 0.020 -2TF plan-3 N4 0.020 -2TF plan-4 C1 0.020 -2TF plan-4 C2 0.020 -2TF plan-4 C6 0.020 -2TF plan-4 N1 0.020 +2TF plan-1 C16 0.020 +2TF plan-1 C17 0.020 +2TF plan-1 C18 0.020 +2TF plan-1 C19 0.020 +2TF plan-1 C5 0.020 +2TF plan-1 H1 0.020 +2TF plan-1 H2 0.020 +2TF plan-1 H5 0.020 +2TF plan-1 N3 0.020 +2TF plan-1 N4 0.020 +2TF plan-1 S1 0.020 +2TF plan-2 C10 0.020 +2TF plan-2 C11 0.020 +2TF plan-2 C12 0.020 +2TF plan-2 C6 0.020 +2TF plan-2 C7 0.020 +2TF plan-2 C8 0.020 +2TF plan-2 C9 0.020 +2TF plan-2 H16 0.020 +2TF plan-2 H17 0.020 +2TF plan-2 H18 0.020 +2TF plan-2 H19 0.020 +2TF plan-2 N1 0.020 +2TF plan-3 C17 0.020 +2TF plan-3 H3 0.020 +2TF plan-3 H4 0.020 +2TF plan-3 N4 0.020 +2TF plan-4 C1 0.020 +2TF plan-4 C2 0.020 +2TF plan-4 C6 0.020 +2TF plan-4 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2TF ring-1 C19 YES +2TF ring-1 C18 YES +2TF ring-1 C17 YES +2TF ring-1 N3 YES +2TF ring-1 C16 YES +2TF ring-1 C5 YES +2TF ring-2 N2 NO +2TF ring-2 C3 NO +2TF ring-2 C2 NO +2TF ring-2 C4 NO +2TF ring-2 C1 NO +2TF ring-2 N1 NO +2TF ring-3 C6 YES +2TF ring-3 C11 YES +2TF ring-3 C10 YES +2TF ring-3 C7 YES +2TF ring-3 C8 YES +2TF ring-3 C9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2TF SMILES ACDLabs 12.01 O=S(=O)(c1ccc(nc1)N)N3CC(C#CC)N(c2ccc(cc2)C(O)(C(F)(F)F)CO)CC3 -2TF InChI InChI 1.03 InChI=1S/C21H23F3N4O4S/c1-2-3-17-13-27(33(31,32)18-8-9-19(25)26-12-18)10-11-28(17)16-6-4-15(5-7-16)20(30,14-29)21(22,23)24/h4-9,12,17,29-30H,10-11,13-14H2,1H3,(H2,25,26)/t17-,20+/m0/s1 -2TF InChIKey InChI 1.03 HZYIALCWDCIMRP-FXAWDEMLSA-N -2TF SMILES_CANONICAL CACTVS 3.385 CC#C[C@H]1CN(CCN1c2ccc(cc2)[C@](O)(CO)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3 -2TF SMILES CACTVS 3.385 CC#C[CH]1CN(CCN1c2ccc(cc2)[C](O)(CO)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3 -2TF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CC#C[C@H]1CN(CCN1c2ccc(cc2)[C@](CO)(C(F)(F)F)O)S(=O)(=O)c3ccc(nc3)N -2TF SMILES "OpenEye OEToolkits" 1.7.6 CC#CC1CN(CCN1c2ccc(cc2)C(CO)(C(F)(F)F)O)S(=O)(=O)c3ccc(nc3)N +2TF SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(nc1)N)N3CC(C#CC)N(c2ccc(cc2)C(O)(C(F)(F)F)CO)CC3" +2TF InChI InChI 1.03 "InChI=1S/C21H23F3N4O4S/c1-2-3-17-13-27(33(31,32)18-8-9-19(25)26-12-18)10-11-28(17)16-6-4-15(5-7-16)20(30,14-29)21(22,23)24/h4-9,12,17,29-30H,10-11,13-14H2,1H3,(H2,25,26)/t17-,20+/m0/s1" +2TF InChIKey InChI 1.03 HZYIALCWDCIMRP-FXAWDEMLSA-N +2TF SMILES_CANONICAL CACTVS 3.385 "CC#C[C@H]1CN(CCN1c2ccc(cc2)[C@](O)(CO)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3" +2TF SMILES CACTVS 3.385 "CC#C[CH]1CN(CCN1c2ccc(cc2)[C](O)(CO)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3" +2TF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC#C[C@H]1CN(CCN1c2ccc(cc2)[C@](CO)(C(F)(F)F)O)S(=O)(=O)c3ccc(nc3)N" +2TF SMILES "OpenEye OEToolkits" 1.7.6 "CC#CC1CN(CCN1c2ccc(cc2)C(CO)(C(F)(F)F)O)S(=O)(=O)c3ccc(nc3)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2TF acedrg 243 "dictionary generator" -2TF acedrg_database 11 "data source" -2TF rdkit 2017.03.2 "Chemoinformatics tool" -2TF refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2TF acedrg 326 "dictionary generator" +2TF acedrg_database 12 "data source" +2TF rdkit 2023.03.3 "Chemoinformatics tool" +2TF servalcat 0.4.120 'optimization tool' diff --git a/2/2TG.cif b/2/2TG.cif index 48aa85fd9..8b166b2ca 100644 --- a/2/2TG.cif +++ b/2/2TG.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,135 +7,194 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2TG 2TG 5-{[(3S)-3-(prop-1-yn-1-yl)-4-{4-[S-(trifluoromethyl)sulfonimidoyl]phenyl}piperazin-1-yl]sulfonyl}pyridin-2-amine NON-POLYMER 52 32 . -# +2TG 2TG "5-{[(3S)-3-(prop-1-yn-1-yl)-4-{4-[S-(trifluoromethyl)sulfonimidoyl]phenyl}piperazin-1-yl]sulfonyl}pyridin-2-amine" NON-POLYMER 52 32 . + data_comp_2TG -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2TG C19 C CR16 0 44.441 -20.778 -15.865 -2TG C18 C CR16 0 45.016 -19.649 -16.424 -2TG C17 C CR6 0 44.760 -18.392 -15.830 -2TG N4 N NH2 0 45.292 -17.255 -16.328 -2TG N3 N NRD6 0 43.963 -18.280 -14.725 -2TG C16 C CR16 0 43.419 -19.398 -14.208 -2TG C15 C CR6 0 43.635 -20.663 -14.737 -2TG S2 S S3 0 42.882 -22.091 -14.012 -2TG O2 O O 0 42.636 -21.810 -12.632 -2TG O3 O O 0 43.674 -23.230 -14.355 -2TG N2 N NT 0 41.425 -22.272 -14.743 -2TG C3 C CH2 0 40.412 -21.241 -14.432 -2TG C2 C CH1 0 39.034 -21.609 -14.968 -2TG C5 C CSP 0 38.447 -22.700 -14.160 -2TG C6 C CSP 0 37.918 -23.552 -13.522 -2TG C7 C CH3 0 37.261 -24.623 -12.777 -2TG C4 C CH2 0 41.460 -22.625 -16.176 -2TG C1 C CH2 0 40.095 -23.033 -16.681 -2TG N1 N NR6 0 39.116 -21.981 -16.387 -2TG C8 C CR6 0 38.353 -21.329 -17.356 -2TG C13 C CR16 0 38.976 -20.732 -18.464 -2TG C12 C CR16 0 38.227 -20.079 -19.428 -2TG C9 C CR16 0 36.957 -21.246 -17.239 -2TG C10 C CR16 0 36.206 -20.590 -18.201 -2TG C11 C CR6 0 36.846 -20.011 -19.291 -2TG S1 S S3 0 35.897 -19.173 -20.525 -2TG C14 C CT 0 35.584 -20.340 -21.847 -2TG F2 F F 0 34.906 -19.758 -22.825 -2TG F3 F F 0 34.875 -21.365 -21.396 -2TG F1 F F 0 36.726 -20.800 -22.339 -2TG O1 O O 0 34.611 -18.782 -19.995 -2TG N5 N NH1 0 36.703 -18.018 -21.158 -2TG H1 H H 0 44.601 -21.621 -16.249 -2TG H2 H H 0 45.569 -19.717 -17.188 -2TG H3 H H 0 45.100 -16.482 -15.959 -2TG H4 H H 0 45.827 -17.291 -17.022 -2TG H5 H H 0 42.873 -19.316 -13.451 -2TG H6 H H 0 40.349 -21.119 -13.462 -2TG H7 H H 0 40.688 -20.387 -14.825 -2TG H8 H H 0 38.446 -20.818 -14.871 -2TG H9 H H 0 36.467 -24.275 -12.340 -2TG H10 H H 0 37.870 -24.974 -12.107 -2TG H11 H H 0 37.007 -25.335 -13.387 -2TG H12 H H 0 42.083 -23.364 -16.323 -2TG H13 H H 0 41.777 -21.858 -16.693 -2TG H14 H H 0 39.823 -23.871 -16.253 -2TG H15 H H 0 40.137 -23.186 -17.648 -2TG H16 H H 0 39.911 -20.780 -18.555 -2TG H17 H H 0 38.654 -19.684 -20.168 -2TG H18 H H 0 36.526 -21.638 -16.500 -2TG H19 H H 0 35.271 -20.543 -18.113 -2TG H21 H H 0 36.297 -17.252 -20.996 +2TG C19 C19 C CR16 0 44.844 -20.928 -15.550 +2TG C18 C18 C CR16 0 45.574 -19.840 -15.967 +2TG C17 C17 C CR6 0 45.336 -18.588 -15.369 +2TG N4 N4 N NH2 0 46.021 -17.487 -15.735 +2TG N3 N3 N N20 0 44.406 -18.444 -14.399 +2TG C16 C16 C CR16 0 43.703 -19.515 -14.004 +2TG C15 C15 C CR6 0 43.882 -20.775 -14.548 +2TG S2 S2 S S3 0 42.919 -22.148 -13.981 +2TG O2 O2 O O 0 42.634 -21.936 -12.596 +2TG O3 O3 O O 0 43.600 -23.351 -14.351 +2TG N2 N2 N N30 0 41.489 -22.125 -14.797 +2TG C3 C3 C CH2 0 40.467 -21.126 -14.399 +2TG C2 C2 C CH1 0 39.089 -21.379 -15.007 +2TG C5 C5 C CSP 0 38.382 -22.422 -14.249 +2TG C6 C6 C CSP 0 37.806 -23.270 -13.645 +2TG C7 C7 C CH3 0 37.098 -24.314 -12.908 +2TG C4 C4 C CH2 0 41.537 -22.371 -16.258 +2TG C1 C1 C CH2 0 40.162 -22.787 -16.742 +2TG N1 N1 N NH0 0 39.172 -21.726 -16.452 +2TG C8 C8 C CR6 0 38.292 -21.126 -17.467 +2TG C13 C13 C CR16 0 38.693 -20.982 -18.810 +2TG C12 C12 C CR16 0 37.858 -20.432 -19.768 +2TG C9 C9 C CR16 0 36.966 -20.755 -17.166 +2TG C10 C10 C CR16 0 36.124 -20.210 -18.122 +2TG C11 C11 C CR6 0 36.574 -20.054 -19.422 +2TG S1 S1 S S3 0 35.510 -19.366 -20.663 +2TG C14 C14 C CT 0 35.159 -20.678 -21.809 +2TG F2 F2 F F 0 34.104 -20.395 -22.557 +2TG F3 F3 F F 0 34.908 -21.815 -21.177 +2TG F1 F1 F F 0 36.180 -20.892 -22.624 +2TG O1 O1 O O 0 34.283 -18.829 -20.120 +2TG N5 N5 N N21 0 36.310 -18.298 -21.504 +2TG H1 H1 H H 0 44.991 -21.766 -15.940 +2TG H2 H2 H H 0 46.226 -19.925 -16.642 +2TG H3 H3 H H 0 45.854 -16.719 -15.347 +2TG H4 H4 H H 0 46.634 -17.531 -16.360 +2TG H5 H5 H H 0 43.060 -19.400 -13.332 +2TG H6 H6 H H 0 40.771 -20.235 -14.671 +2TG H7 H7 H H 0 40.381 -21.124 -13.425 +2TG H8 H8 H H 0 38.579 -20.564 -14.911 +2TG H9 H9 H H 0 36.138 -24.198 -12.996 +2TG H10 H10 H H 0 37.328 -24.278 -11.965 +2TG H11 H11 H H 0 37.336 -25.191 -13.251 +2TG H12 H12 H H 0 42.178 -23.080 -16.460 +2TG H13 H13 H H 0 41.820 -21.561 -16.726 +2TG H14 H14 H H 0 39.901 -23.619 -16.294 +2TG H15 H15 H H 0 40.201 -22.967 -17.700 +2TG H16 H16 H H 0 39.568 -21.217 -19.061 +2TG H17 H17 H H 0 38.164 -20.326 -20.647 +2TG H18 H18 H H 0 36.643 -20.851 -16.289 +2TG H19 H19 H H 0 35.255 -19.955 -17.886 +2TG H21 H21 H H 0 35.927 -17.511 -21.539 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2TG C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,1|N<2>,1|N<3>} +2TG C18 C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(H){1|C<3>,1|S<4>} +2TG C17 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHH){1|C<3>,2|H<1>} +2TG N4 N(C[6a]C[6a]N[6a])(H)2 +2TG N3 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,1|H<1>,1|S<4>} +2TG C16 C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +2TG C15 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SN[6]OO){1|C<3>,1|H<1>} +2TG S2 S(C[6a]C[6a]2)(N[6]C[6]2)(O)2 +2TG O2 O(SC[6a]N[6]O) +2TG O3 O(SC[6a]N[6]O) +2TG N2 N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<2>,1|N<3>,3|H<1>} +2TG C3 C[6](C[6]N[6]CH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>} +2TG C2 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(CC)(H){1|C<4>,1|S<4>,2|C<3>,2|H<1>} +2TG C5 C(C[6]C[6]N[6]H)(CC) +2TG C6 C(CC[6])(CH3) +2TG C7 C(CC)(H)3 +2TG C4 C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>} +2TG C1 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<2>,1|C<4>,1|H<1>,1|S<4>,2|C<3>} +2TG N1 N[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH){1|N<3>,2|C<3>,6|H<1>} +2TG C8 C[6a](C[6a]C[6a]H)2(N[6]C[6]2){1|C<2>,1|C<3>,2|C<4>,5|H<1>} +2TG C13 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>,2|C<4>} +2TG C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +2TG C9 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>,2|C<4>} +2TG C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +2TG C11 C[6a](C[6a]C[6a]H)2(SCNO){1|C<3>,2|H<1>} +2TG S1 S(C[6a]C[6a]2)(CF3)(NH)(O) +2TG C14 C(SC[6a]NO)(F)3 +2TG F2 F(CFFS) +2TG F3 F(CFFS) +2TG F1 F(CFFS) +2TG O1 O(SC[6a]CN) +2TG N5 N(SC[6a]CO)(H) +2TG H1 H(C[6a]C[6a]2) +2TG H2 H(C[6a]C[6a]2) +2TG H3 H(NC[6a]H) +2TG H4 H(NC[6a]H) +2TG H5 H(C[6a]C[6a]N[6a]) +2TG H6 H(C[6]C[6]N[6]H) +2TG H7 H(C[6]C[6]N[6]H) +2TG H8 H(C[6]C[6]N[6]C) +2TG H9 H(CCHH) +2TG H10 H(CCHH) +2TG H11 H(CCHH) +2TG H12 H(C[6]C[6]N[6]H) +2TG H13 H(C[6]C[6]N[6]H) +2TG H14 H(C[6]C[6]N[6]H) +2TG H15 H(C[6]C[6]N[6]H) +2TG H16 H(C[6a]C[6a]2) +2TG H17 H(C[6a]C[6a]2) +2TG H18 H(C[6a]C[6a]2) +2TG H19 H(C[6a]C[6a]2) +2TG H21 H(NS) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2TG C19 C18 DOUBLE y 1.382 0.0100 1.382 0.0100 -2TG C19 C15 SINGLE y 1.388 0.0100 1.388 0.0100 -2TG C18 C17 SINGLE y 1.399 0.0200 1.399 0.0200 -2TG C17 N4 SINGLE n 1.345 0.0200 1.345 0.0200 -2TG C17 N3 DOUBLE y 1.350 0.0190 1.350 0.0190 -2TG N3 C16 SINGLE y 1.342 0.0100 1.342 0.0100 -2TG C16 C15 DOUBLE y 1.382 0.0133 1.382 0.0133 -2TG C15 S2 SINGLE n 1.768 0.0100 1.768 0.0100 -2TG S2 O2 DOUBLE n 1.429 0.0100 1.429 0.0100 -2TG S2 O3 DOUBLE n 1.429 0.0100 1.429 0.0100 -2TG S2 N2 SINGLE n 1.636 0.0105 1.636 0.0105 -2TG N2 C3 SINGLE n 1.473 0.0100 1.473 0.0100 -2TG N2 C4 SINGLE n 1.471 0.0100 1.471 0.0100 -2TG C3 C2 SINGLE n 1.520 0.0115 1.520 0.0115 -2TG C2 C5 SINGLE n 1.477 0.0100 1.477 0.0100 -2TG C2 N1 SINGLE n 1.465 0.0112 1.465 0.0112 -2TG C5 C6 TRIPLE n 1.189 0.0100 1.189 0.0100 -2TG C6 C7 SINGLE n 1.461 0.0100 1.461 0.0100 -2TG C4 C1 SINGLE n 1.511 0.0100 1.511 0.0100 -2TG C1 N1 SINGLE n 1.464 0.0109 1.464 0.0109 -2TG N1 C8 SINGLE n 1.388 0.0200 1.388 0.0200 -2TG C8 C13 DOUBLE y 1.398 0.0124 1.398 0.0124 -2TG C8 C9 SINGLE y 1.398 0.0124 1.398 0.0124 -2TG C13 C12 SINGLE y 1.381 0.0100 1.381 0.0100 -2TG C12 C11 DOUBLE y 1.387 0.0100 1.387 0.0100 -2TG C9 C10 DOUBLE y 1.381 0.0100 1.381 0.0100 -2TG C10 C11 SINGLE y 1.387 0.0100 1.387 0.0100 -2TG C11 S1 SINGLE n 1.767 0.0100 1.767 0.0100 -2TG S1 C14 SINGLE n 1.786 0.0200 1.786 0.0200 -2TG S1 O1 DOUBLE n 1.443 0.0114 1.443 0.0114 -2TG S1 N5 DOUBLE n 1.539 0.0200 1.539 0.0200 -2TG C14 F2 SINGLE n 1.325 0.0100 1.325 0.0100 -2TG C14 F3 SINGLE n 1.325 0.0100 1.325 0.0100 -2TG C14 F1 SINGLE n 1.325 0.0100 1.325 0.0100 -2TG C19 H1 SINGLE n 1.082 0.0130 0.940 0.0163 -2TG C18 H2 SINGLE n 1.082 0.0130 0.945 0.0200 -2TG N4 H3 SINGLE n 1.016 0.0100 0.877 0.0200 -2TG N4 H4 SINGLE n 1.016 0.0100 0.877 0.0200 -2TG C16 H5 SINGLE n 1.082 0.0130 0.937 0.0100 -2TG C3 H6 SINGLE n 1.089 0.0100 0.980 0.0149 -2TG C3 H7 SINGLE n 1.089 0.0100 0.980 0.0149 -2TG C2 H8 SINGLE n 1.089 0.0100 0.990 0.0186 -2TG C7 H9 SINGLE n 1.089 0.0100 0.971 0.0200 -2TG C7 H10 SINGLE n 1.089 0.0100 0.971 0.0200 -2TG C7 H11 SINGLE n 1.089 0.0100 0.971 0.0200 -2TG C4 H12 SINGLE n 1.089 0.0100 0.978 0.0101 -2TG C4 H13 SINGLE n 1.089 0.0100 0.978 0.0101 -2TG C1 H14 SINGLE n 1.089 0.0100 0.980 0.0193 -2TG C1 H15 SINGLE n 1.089 0.0100 0.980 0.0193 -2TG C13 H16 SINGLE n 1.082 0.0130 0.941 0.0150 -2TG C12 H17 SINGLE n 1.082 0.0130 0.941 0.0197 -2TG C9 H18 SINGLE n 1.082 0.0130 0.941 0.0150 -2TG C10 H19 SINGLE n 1.082 0.0130 0.941 0.0197 -2TG N5 H21 SINGLE n 1.016 0.0100 0.882 0.0200 +2TG C19 C18 DOUBLE y 1.375 0.0100 1.375 0.0100 +2TG C19 C15 SINGLE y 1.397 0.0136 1.397 0.0136 +2TG C18 C17 SINGLE y 1.403 0.0147 1.403 0.0147 +2TG C17 N4 SINGLE n 1.340 0.0172 1.340 0.0172 +2TG C17 N3 DOUBLE y 1.348 0.0139 1.348 0.0139 +2TG N3 C16 SINGLE y 1.341 0.0100 1.341 0.0100 +2TG C16 C15 DOUBLE y 1.384 0.0145 1.384 0.0145 +2TG C15 S2 SINGLE n 1.760 0.0145 1.760 0.0145 +2TG S2 O2 DOUBLE n 1.429 0.0100 1.429 0.0100 +2TG S2 O3 DOUBLE n 1.429 0.0100 1.429 0.0100 +2TG S2 N2 SINGLE n 1.637 0.0100 1.637 0.0100 +2TG N2 C3 SINGLE n 1.473 0.0100 1.473 0.0100 +2TG N2 C4 SINGLE n 1.473 0.0100 1.473 0.0100 +2TG C3 C2 SINGLE n 1.518 0.0117 1.518 0.0117 +2TG C2 C5 SINGLE n 1.467 0.0100 1.467 0.0100 +2TG C2 N1 SINGLE n 1.465 0.0128 1.465 0.0128 +2TG C5 C6 TRIPLE n 1.190 0.0100 1.190 0.0100 +2TG C6 C7 SINGLE n 1.461 0.0100 1.461 0.0100 +2TG C4 C1 SINGLE n 1.512 0.0105 1.512 0.0105 +2TG C1 N1 SINGLE n 1.465 0.0108 1.465 0.0108 +2TG N1 C8 SINGLE n 1.399 0.0200 1.399 0.0200 +2TG C8 C13 DOUBLE y 1.397 0.0117 1.397 0.0117 +2TG C8 C9 SINGLE y 1.397 0.0117 1.397 0.0117 +2TG C13 C12 SINGLE y 1.385 0.0100 1.385 0.0100 +2TG C12 C11 DOUBLE y 1.387 0.0100 1.387 0.0100 +2TG C9 C10 DOUBLE y 1.385 0.0100 1.385 0.0100 +2TG C10 C11 SINGLE y 1.387 0.0100 1.387 0.0100 +2TG C11 S1 SINGLE n 1.772 0.0114 1.772 0.0114 +2TG S1 C14 SINGLE n 1.774 0.0200 1.774 0.0200 +2TG S1 O1 DOUBLE n 1.444 0.0102 1.444 0.0102 +2TG S1 N5 DOUBLE n 1.572 0.0200 1.572 0.0200 +2TG C14 F2 SINGLE n 1.324 0.0200 1.324 0.0200 +2TG C14 F3 SINGLE n 1.324 0.0200 1.324 0.0200 +2TG C14 F1 SINGLE n 1.324 0.0200 1.324 0.0200 +2TG C19 H1 SINGLE n 1.085 0.0150 0.937 0.0168 +2TG C18 H2 SINGLE n 1.085 0.0150 0.942 0.0200 +2TG N4 H3 SINGLE n 1.013 0.0120 0.875 0.0200 +2TG N4 H4 SINGLE n 1.013 0.0120 0.875 0.0200 +2TG C16 H5 SINGLE n 1.085 0.0150 0.937 0.0100 +2TG C3 H6 SINGLE n 1.092 0.0100 0.979 0.0162 +2TG C3 H7 SINGLE n 1.092 0.0100 0.979 0.0162 +2TG C2 H8 SINGLE n 1.092 0.0100 0.968 0.0200 +2TG C7 H9 SINGLE n 1.092 0.0100 0.971 0.0200 +2TG C7 H10 SINGLE n 1.092 0.0100 0.971 0.0200 +2TG C7 H11 SINGLE n 1.092 0.0100 0.971 0.0200 +2TG C4 H12 SINGLE n 1.092 0.0100 0.977 0.0110 +2TG C4 H13 SINGLE n 1.092 0.0100 0.977 0.0110 +2TG C1 H14 SINGLE n 1.092 0.0100 0.979 0.0176 +2TG C1 H15 SINGLE n 1.092 0.0100 0.979 0.0176 +2TG C13 H16 SINGLE n 1.085 0.0150 0.941 0.0153 +2TG C12 H17 SINGLE n 1.085 0.0150 0.937 0.0168 +2TG C9 H18 SINGLE n 1.085 0.0150 0.941 0.0153 +2TG C10 H19 SINGLE n 1.085 0.0150 0.937 0.0168 +2TG N5 H21 SINGLE n 1.013 0.0120 0.876 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -144,100 +202,101 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2TG C18 C19 C15 120.189 1.50 -2TG C18 C19 H1 119.733 1.50 -2TG C15 C19 H1 120.077 1.50 -2TG C19 C18 C17 118.719 1.50 -2TG C19 C18 H2 120.660 1.50 -2TG C17 C18 H2 120.621 1.50 -2TG C18 C17 N4 121.639 1.50 -2TG C18 C17 N3 121.232 1.50 -2TG N4 C17 N3 117.129 1.95 -2TG C17 N4 H3 119.818 1.59 -2TG C17 N4 H4 119.818 1.59 -2TG H3 N4 H4 120.363 1.85 -2TG C17 N3 C16 117.774 1.50 -2TG N3 C16 C15 123.185 1.50 -2TG N3 C16 H5 118.405 1.50 -2TG C15 C16 H5 118.411 1.50 -2TG C19 C15 C16 118.901 1.50 -2TG C19 C15 S2 120.607 1.50 -2TG C16 C15 S2 120.492 1.50 -2TG C15 S2 O2 107.830 1.50 -2TG C15 S2 O3 107.830 1.50 -2TG C15 S2 N2 107.501 1.50 -2TG O2 S2 O3 119.764 1.50 -2TG O2 S2 N2 106.552 1.50 -2TG O3 S2 N2 106.552 1.50 -2TG S2 N2 C3 117.503 2.12 -2TG S2 N2 C4 116.783 1.50 -2TG C3 N2 C4 112.437 1.50 -2TG N2 C3 C2 110.258 1.51 -2TG N2 C3 H6 109.668 1.50 -2TG N2 C3 H7 109.668 1.50 -2TG C2 C3 H6 109.312 1.50 -2TG C2 C3 H7 109.312 1.50 -2TG H6 C3 H7 108.200 1.50 -2TG C3 C2 C5 109.549 1.94 -2TG C3 C2 N1 110.160 1.50 -2TG C3 C2 H8 108.511 1.50 -2TG C5 C2 N1 110.476 1.50 -2TG C5 C2 H8 107.865 1.50 -2TG N1 C2 H8 109.078 1.50 -2TG C2 C5 C6 176.950 1.93 -2TG C5 C6 C7 178.169 1.50 -2TG C6 C7 H9 109.471 1.50 -2TG C6 C7 H10 109.471 1.50 -2TG C6 C7 H11 109.471 1.50 -2TG H9 C7 H10 109.163 2.69 -2TG H9 C7 H11 109.163 2.69 -2TG H10 C7 H11 109.163 2.69 -2TG N2 C4 C1 110.691 1.50 -2TG N2 C4 H12 109.891 1.50 -2TG N2 C4 H13 109.891 1.50 -2TG C1 C4 H12 109.477 1.50 -2TG C1 C4 H13 109.477 1.50 -2TG H12 C4 H13 108.243 1.50 -2TG C4 C1 N1 110.454 1.50 -2TG C4 C1 H14 109.522 1.50 -2TG C4 C1 H15 109.522 1.50 -2TG N1 C1 H14 109.564 1.50 -2TG N1 C1 H15 109.564 1.50 -2TG H14 C1 H15 108.196 1.50 -2TG C2 N1 C1 114.960 2.92 -2TG C2 N1 C8 120.758 3.00 -2TG C1 N1 C8 124.282 1.63 -2TG N1 C8 C13 120.554 1.79 -2TG N1 C8 C9 120.554 1.79 -2TG C13 C8 C9 118.892 1.78 -2TG C8 C13 C12 120.493 1.50 -2TG C8 C13 H16 119.799 1.50 -2TG C12 C13 H16 119.708 1.50 -2TG C13 C12 C11 119.481 1.50 -2TG C13 C12 H17 120.004 1.50 -2TG C11 C12 H17 120.515 1.50 -2TG C8 C9 C10 120.493 1.50 -2TG C8 C9 H18 119.799 1.50 -2TG C10 C9 H18 119.708 1.50 -2TG C9 C10 C11 119.481 1.50 -2TG C9 C10 H19 120.004 1.50 -2TG C11 C10 H19 120.515 1.50 -2TG C12 C11 C10 121.160 1.50 -2TG C12 C11 S1 119.420 1.58 -2TG C10 C11 S1 119.420 1.58 -2TG C11 S1 C14 105.236 1.90 -2TG C11 S1 O1 108.581 1.54 -2TG C11 S1 N5 105.515 3.00 -2TG C14 S1 O1 104.582 2.45 -2TG C14 S1 N5 103.290 2.77 -2TG O1 S1 N5 110.953 3.00 -2TG S1 C14 F2 109.381 1.54 -2TG S1 C14 F3 109.381 1.54 -2TG S1 C14 F1 109.381 1.54 -2TG F2 C14 F3 107.602 1.50 -2TG F2 C14 F1 107.602 1.50 -2TG F3 C14 F1 107.602 1.50 -2TG S1 N5 H21 109.475 3.00 +2TG C18 C19 C15 120.155 1.50 +2TG C18 C19 H1 119.820 1.50 +2TG C15 C19 H1 120.024 1.50 +2TG C19 C18 C17 118.752 1.50 +2TG C19 C18 H2 120.964 1.50 +2TG C17 C18 H2 120.284 2.38 +2TG C18 C17 N4 121.764 1.50 +2TG C18 C17 N3 120.662 2.63 +2TG N4 C17 N3 117.571 2.20 +2TG C17 N4 H3 119.693 3.00 +2TG C17 N4 H4 119.693 3.00 +2TG H3 N4 H4 120.613 3.00 +2TG C17 N3 C16 118.061 2.11 +2TG N3 C16 C15 123.069 1.50 +2TG N3 C16 H5 118.248 1.50 +2TG C15 C16 H5 118.683 1.50 +2TG C19 C15 C16 119.300 1.50 +2TG C19 C15 S2 120.508 1.50 +2TG C16 C15 S2 120.192 1.50 +2TG C15 S2 O2 107.980 1.50 +2TG C15 S2 O3 107.980 1.50 +2TG C15 S2 N2 107.268 2.13 +2TG O2 S2 O3 119.769 1.50 +2TG O2 S2 N2 106.573 1.50 +2TG O3 S2 N2 106.573 1.50 +2TG S2 N2 C3 117.438 3.00 +2TG S2 N2 C4 117.112 1.91 +2TG C3 N2 C4 112.474 1.50 +2TG N2 C3 C2 109.818 2.32 +2TG N2 C3 H6 109.359 1.50 +2TG N2 C3 H7 109.359 1.50 +2TG C2 C3 H6 109.272 1.50 +2TG C2 C3 H7 109.272 1.50 +2TG H6 C3 H7 108.153 1.50 +2TG C3 C2 C5 109.580 3.00 +2TG C3 C2 N1 110.123 2.57 +2TG C3 C2 H8 108.643 1.50 +2TG C5 C2 N1 110.127 2.66 +2TG C5 C2 H8 107.897 1.50 +2TG N1 C2 H8 109.119 1.50 +2TG C2 C5 C6 180.000 3.00 +2TG C5 C6 C7 180.000 3.00 +2TG C6 C7 H9 110.742 3.00 +2TG C6 C7 H10 110.742 3.00 +2TG C6 C7 H11 110.742 3.00 +2TG H9 C7 H10 108.952 3.00 +2TG H9 C7 H11 108.952 3.00 +2TG H10 C7 H11 108.952 3.00 +2TG N2 C4 C1 108.695 1.50 +2TG N2 C4 H12 109.875 1.50 +2TG N2 C4 H13 109.875 1.50 +2TG C1 C4 H12 109.777 1.50 +2TG C1 C4 H13 109.777 1.50 +2TG H12 C4 H13 108.425 1.50 +2TG C4 C1 N1 110.333 1.50 +2TG C4 C1 H14 109.376 1.50 +2TG C4 C1 H15 109.376 1.50 +2TG N1 C1 H14 109.612 1.50 +2TG N1 C1 H15 109.612 1.50 +2TG H14 C1 H15 108.159 1.50 +2TG C2 N1 C1 117.458 3.00 +2TG C2 N1 C8 121.567 3.00 +2TG C1 N1 C8 120.975 3.00 +2TG N1 C8 C13 120.492 2.31 +2TG N1 C8 C9 120.492 2.31 +2TG C13 C8 C9 119.017 3.00 +2TG C8 C13 C12 120.424 1.50 +2TG C8 C13 H16 119.806 1.50 +2TG C12 C13 H16 119.770 1.50 +2TG C13 C12 C11 119.440 1.50 +2TG C13 C12 H17 119.950 1.50 +2TG C11 C12 H17 120.610 1.51 +2TG C8 C9 C10 120.424 1.50 +2TG C8 C9 H18 119.806 1.50 +2TG C10 C9 H18 119.770 1.50 +2TG C9 C10 C11 119.440 1.50 +2TG C9 C10 H19 119.950 1.50 +2TG C11 C10 H19 120.610 1.51 +2TG C12 C11 C10 121.255 1.50 +2TG C12 C11 S1 119.372 2.33 +2TG C10 C11 S1 119.372 2.33 +2TG C11 S1 C14 105.566 1.50 +2TG C11 S1 O1 108.247 2.79 +2TG C11 S1 N5 105.743 3.00 +2TG C14 S1 O1 108.581 3.00 +2TG C14 S1 N5 103.197 3.00 +2TG O1 S1 N5 110.584 3.00 +2TG S1 C14 F2 111.296 3.00 +2TG S1 C14 F3 111.296 3.00 +2TG S1 C14 F1 111.296 3.00 +2TG F2 C14 F3 107.514 3.00 +2TG F2 C14 F1 107.514 3.00 +2TG F3 C14 F1 107.514 3.00 +2TG S1 N5 H21 114.073 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -248,33 +307,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2TG const_21 C17 C18 C19 C15 0.000 10.0 2 -2TG const_39 S2 C15 C19 C18 180.000 10.0 2 -2TG sp3_sp3_2 C2 C3 N2 S2 180.000 10.0 3 -2TG sp3_sp3_32 C1 C4 N2 S2 -60.000 10.0 3 -2TG sp3_sp3_10 C5 C2 C3 N2 180.000 10.0 3 -2TG sp2_sp3_2 C1 N1 C2 C5 120.000 10.0 6 -2TG other_tor_1 C2 C5 C6 C7 180.000 10.0 1 -2TG sp3_sp3_37 C5 C6 C7 H9 180.000 10.0 3 -2TG sp3_sp3_16 N1 C1 C4 N2 60.000 10.0 3 -2TG sp2_sp3_7 C2 N1 C1 C4 0.000 10.0 6 -2TG sp2_sp2_5 C13 C8 N1 C2 180.000 5.0 2 -2TG const_sp2_sp2_2 C12 C13 C8 N1 180.000 5.0 2 -2TG const_43 N1 C8 C9 C10 180.000 10.0 2 -2TG const_27 N4 C17 C18 C19 180.000 10.0 2 -2TG const_sp2_sp2_5 C11 C12 C13 C8 0.000 5.0 2 -2TG const_11 S1 C11 C12 C13 180.000 10.0 2 -2TG const_17 C11 C10 C9 C8 0.000 10.0 2 -2TG const_14 C9 C10 C11 S1 180.000 10.0 2 -2TG sp2_sp3_19 C12 C11 S1 C14 150.000 10.0 6 -2TG sp3_sp3_44 F2 C14 S1 O1 180.000 10.0 3 -2TG sp2_sp3_26 H21 N5 S1 C14 120.000 10.0 6 -2TG sp2_sp2_1 C18 C17 N4 H3 180.000 5.0 2 -2TG const_30 N4 C17 N3 C16 180.000 10.0 2 -2TG const_31 C15 C16 N3 C17 0.000 10.0 2 -2TG const_35 S2 C15 C16 N3 180.000 10.0 2 -2TG sp2_sp3_13 C19 C15 S2 O2 150.000 10.0 6 -2TG sp3_sp3_26 C3 N2 S2 O2 -60.000 10.0 3 +2TG const_0 C17 C18 C19 C15 0.000 0.0 1 +2TG const_1 S2 C15 C19 C18 180.000 0.0 1 +2TG sp3_sp3_1 C2 C3 N2 S2 180.000 10.0 3 +2TG sp3_sp3_2 C1 C4 N2 S2 -60.000 10.0 3 +2TG sp3_sp3_3 C5 C2 C3 N2 180.000 10.0 3 +2TG sp2_sp3_1 C1 N1 C2 C5 120.000 20.0 6 +2TG sp3_sp3_4 N1 C1 C4 N2 60.000 10.0 3 +2TG sp2_sp3_2 C2 N1 C1 C4 0.000 20.0 6 +2TG sp2_sp2_1 C13 C8 N1 C2 180.000 5.0 2 +2TG const_2 C12 C13 C8 N1 180.000 0.0 1 +2TG const_3 N1 C8 C9 C10 180.000 0.0 1 +2TG const_4 N4 C17 C18 C19 180.000 0.0 1 +2TG const_5 C11 C12 C13 C8 0.000 0.0 1 +2TG const_6 S1 C11 C12 C13 180.000 0.0 1 +2TG const_7 C11 C10 C9 C8 0.000 0.0 1 +2TG const_8 C9 C10 C11 S1 180.000 0.0 1 +2TG sp2_sp3_3 C12 C11 S1 C14 150.000 20.0 6 +2TG sp3_sp3_5 F2 C14 S1 O1 180.000 10.0 3 +2TG sp2_sp3_4 H21 N5 S1 C14 120.000 20.0 6 +2TG sp2_sp2_2 C18 C17 N4 H3 180.000 5.0 2 +2TG const_9 N4 C17 N3 C16 180.000 0.0 1 +2TG const_10 C15 C16 N3 C17 0.000 0.0 1 +2TG const_11 S2 C15 C16 N3 180.000 0.0 1 +2TG sp2_sp3_5 C19 C15 S2 O2 150.000 20.0 6 +2TG sp3_sp3_6 C3 N2 S2 O2 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -283,66 +341,93 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -2TG chir_1 S2 O2 O3 N2 both -2TG chir_2 N2 S2 C3 C4 negative -2TG chir_3 C2 N1 C3 C5 positive -2TG chir_4 S1 O1 N5 C14 positive -2TG chir_5 C14 S1 F2 F3 both +2TG chir_1 C2 N1 C3 C5 positive +2TG chir_2 S1 O1 N5 C14 positive +2TG chir_3 S2 O2 O3 N2 both +2TG chir_4 N2 S2 C3 C4 both +2TG chir_5 C14 S1 F2 F3 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2TG plan-1 C15 0.020 -2TG plan-1 C16 0.020 -2TG plan-1 C17 0.020 -2TG plan-1 C18 0.020 -2TG plan-1 C19 0.020 -2TG plan-1 H1 0.020 -2TG plan-1 H2 0.020 -2TG plan-1 H5 0.020 -2TG plan-1 N3 0.020 -2TG plan-1 N4 0.020 -2TG plan-1 S2 0.020 -2TG plan-2 C10 0.020 -2TG plan-2 C11 0.020 -2TG plan-2 C12 0.020 -2TG plan-2 C13 0.020 -2TG plan-2 C8 0.020 -2TG plan-2 C9 0.020 -2TG plan-2 H16 0.020 -2TG plan-2 H17 0.020 -2TG plan-2 H18 0.020 -2TG plan-2 H19 0.020 -2TG plan-2 N1 0.020 -2TG plan-2 S1 0.020 -2TG plan-3 C17 0.020 -2TG plan-3 H3 0.020 -2TG plan-3 H4 0.020 -2TG plan-3 N4 0.020 -2TG plan-4 C1 0.020 -2TG plan-4 C2 0.020 -2TG plan-4 C8 0.020 -2TG plan-4 N1 0.020 +2TG plan-1 C15 0.020 +2TG plan-1 C16 0.020 +2TG plan-1 C17 0.020 +2TG plan-1 C18 0.020 +2TG plan-1 C19 0.020 +2TG plan-1 H1 0.020 +2TG plan-1 H2 0.020 +2TG plan-1 H5 0.020 +2TG plan-1 N3 0.020 +2TG plan-1 N4 0.020 +2TG plan-1 S2 0.020 +2TG plan-2 C10 0.020 +2TG plan-2 C11 0.020 +2TG plan-2 C12 0.020 +2TG plan-2 C13 0.020 +2TG plan-2 C8 0.020 +2TG plan-2 C9 0.020 +2TG plan-2 H16 0.020 +2TG plan-2 H17 0.020 +2TG plan-2 H18 0.020 +2TG plan-2 H19 0.020 +2TG plan-2 N1 0.020 +2TG plan-2 S1 0.020 +2TG plan-3 C17 0.020 +2TG plan-3 H3 0.020 +2TG plan-3 H4 0.020 +2TG plan-3 N4 0.020 +2TG plan-4 C1 0.020 +2TG plan-4 C2 0.020 +2TG plan-4 C8 0.020 +2TG plan-4 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2TG ring-1 C19 YES +2TG ring-1 C18 YES +2TG ring-1 C17 YES +2TG ring-1 N3 YES +2TG ring-1 C16 YES +2TG ring-1 C15 YES +2TG ring-2 N2 NO +2TG ring-2 C3 NO +2TG ring-2 C2 NO +2TG ring-2 C4 NO +2TG ring-2 C1 NO +2TG ring-2 N1 NO +2TG ring-3 C8 YES +2TG ring-3 C13 YES +2TG ring-3 C12 YES +2TG ring-3 C9 YES +2TG ring-3 C10 YES +2TG ring-3 C11 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2TG SMILES ACDLabs 12.01 O=S(=O)(c1ccc(nc1)N)N3CC(C#CC)N(c2ccc(cc2)S(=O)(=N)C(F)(F)F)CC3 -2TG InChI InChI 1.03 InChI=1S/C19H20F3N5O3S2/c1-2-3-15-13-26(32(29,30)17-8-9-18(23)25-12-17)10-11-27(15)14-4-6-16(7-5-14)31(24,28)19(20,21)22/h4-9,12,15,24H,10-11,13H2,1H3,(H2,23,25)/t15-,31-/m0/s1 -2TG InChIKey InChI 1.03 ULWPZVFGWXVNBJ-IWAYBZMOSA-N -2TG SMILES_CANONICAL CACTVS 3.385 CC#C[C@H]1CN(CCN1c2ccc(cc2)[S@](=N)(=O)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3 -2TG SMILES CACTVS 3.385 CC#C[CH]1CN(CCN1c2ccc(cc2)[S](=N)(=O)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3 -2TG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CC#C[C@H]1CN(CCN1c2ccc(cc2)S(=N)(=O)C(F)(F)F)S(=O)(=O)c3ccc(nc3)N -2TG SMILES "OpenEye OEToolkits" 1.7.6 CC#CC1CN(CCN1c2ccc(cc2)S(=N)(=O)C(F)(F)F)S(=O)(=O)c3ccc(nc3)N +2TG SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(nc1)N)N3CC(C#CC)N(c2ccc(cc2)S(=O)(=N)C(F)(F)F)CC3" +2TG InChI InChI 1.03 "InChI=1S/C19H20F3N5O3S2/c1-2-3-15-13-26(32(29,30)17-8-9-18(23)25-12-17)10-11-27(15)14-4-6-16(7-5-14)31(24,28)19(20,21)22/h4-9,12,15,24H,10-11,13H2,1H3,(H2,23,25)/t15-,31-/m0/s1" +2TG InChIKey InChI 1.03 ULWPZVFGWXVNBJ-IWAYBZMOSA-N +2TG SMILES_CANONICAL CACTVS 3.385 "CC#C[C@H]1CN(CCN1c2ccc(cc2)[S@](=N)(=O)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3" +2TG SMILES CACTVS 3.385 "CC#C[CH]1CN(CCN1c2ccc(cc2)[S](=N)(=O)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3" +2TG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC#C[C@H]1CN(CCN1c2ccc(cc2)S(=N)(=O)C(F)(F)F)S(=O)(=O)c3ccc(nc3)N" +2TG SMILES "OpenEye OEToolkits" 1.7.6 "CC#CC1CN(CCN1c2ccc(cc2)S(=N)(=O)C(F)(F)F)S(=O)(=O)c3ccc(nc3)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2TG acedrg 243 "dictionary generator" -2TG acedrg_database 11 "data source" -2TG rdkit 2017.03.2 "Chemoinformatics tool" -2TG refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2TG acedrg 326 "dictionary generator" +2TG acedrg_database 12 "data source" +2TG rdkit 2023.03.3 "Chemoinformatics tool" +2TG servalcat 0.4.120 'optimization tool' diff --git a/2/2TJ.cif b/2/2TJ.cif index 75dd9b83a..0393b09d7 100644 --- a/2/2TJ.cif +++ b/2/2TJ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,137 +7,197 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2TJ 2TJ 4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]-N-methylbenzenesulfonamide NON-POLYMER 53 30 . -# +2TJ 2TJ "4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]-N-methylbenzenesulfonamide" NON-POLYMER 53 30 . + data_comp_2TJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2TJ C11 C CH3 0 71.477 88.695 -1.118 -2TJ N3 N NT1 0 72.702 88.243 -0.456 -2TJ S2 S S3 0 74.106 88.330 -1.253 -2TJ O3 O O 0 74.173 89.636 -1.836 -2TJ O4 O O 0 75.126 87.917 -0.338 -2TJ C16 C CR6 0 74.049 87.149 -2.560 -2TJ C8 C CR16 0 74.620 87.448 -3.794 -2TJ C9 C CR16 0 74.576 86.516 -4.816 -2TJ C7 C CR16 0 73.436 85.917 -2.349 -2TJ C6 C CR16 0 73.391 84.986 -3.373 -2TJ C5 C CR6 0 73.960 85.270 -4.624 -2TJ N1 N NR6 0 73.917 84.332 -5.658 -2TJ C2 C CH1 0 73.353 84.687 -6.968 -2TJ C3 C CH2 0 72.340 83.646 -7.427 -2TJ C17 C CSP 0 74.427 84.833 -7.973 -2TJ C18 C CSP 0 75.328 84.995 -8.731 -2TJ C19 C CH3 0 76.459 85.230 -9.626 -2TJ C1 C CH2 0 74.429 82.962 -5.545 -2TJ C4 C CH2 0 73.386 81.962 -5.988 -2TJ N2 N NT 0 72.887 82.277 -7.340 -2TJ S1 S S3 0 72.040 81.099 -8.106 -2TJ O1 O O 0 71.772 81.565 -9.430 -2TJ O2 O O 0 72.760 79.876 -7.936 -2TJ C10 C CR6 0 70.497 80.946 -7.253 -2TJ C12 C CR16 0 70.368 80.092 -6.163 -2TJ C13 C CR16 0 69.155 79.989 -5.503 -2TJ C14 C CR6 0 68.067 80.769 -5.957 -2TJ N5 N NH2 0 66.860 80.713 -5.356 -2TJ N4 N NRD6 0 68.197 81.612 -7.026 -2TJ C15 C CR16 0 69.390 81.688 -7.644 -2TJ H1 H H 0 70.721 88.520 -0.546 -2TJ H2 H H 0 71.368 88.221 -1.950 -2TJ H25 H H 0 71.535 89.642 -1.292 -2TJ H3 H H 0 72.786 88.479 0.370 -2TJ H6 H H 0 75.036 88.280 -3.936 -2TJ H7 H H 0 74.961 86.721 -5.650 -2TJ H8 H H 0 73.052 85.717 -1.513 -2TJ H9 H H 0 72.975 84.155 -3.227 -2TJ H10 H H 0 72.888 85.559 -6.899 -2TJ H11 H H 0 72.080 83.844 -8.351 -2TJ H12 H H 0 71.538 83.712 -6.868 -2TJ H13 H H 0 76.145 85.651 -10.443 -2TJ H14 H H 0 76.884 84.385 -9.841 -2TJ H15 H H 0 77.102 85.813 -9.190 -2TJ H16 H H 0 74.681 82.778 -4.616 -2TJ H17 H H 0 75.231 82.864 -6.100 -2TJ H18 H H 0 72.641 81.972 -5.354 -2TJ H19 H H 0 73.781 81.067 -5.975 -2TJ H20 H H 0 71.102 79.581 -5.873 -2TJ H21 H H 0 69.057 79.409 -4.764 -2TJ H22 H H 0 66.201 81.216 -5.646 -2TJ H23 H H 0 66.736 80.174 -4.675 -2TJ H24 H H 0 69.474 82.267 -8.375 +2TJ C11 C11 C CH3 0 71.464 88.344 -0.884 +2TJ N3 N3 N N31 0 72.778 88.156 -0.256 +2TJ S2 S2 S S3 0 74.114 88.381 -1.146 +2TJ O3 O3 O O 0 74.056 89.712 -1.681 +2TJ O4 O4 O O 0 75.226 88.011 -0.319 +2TJ C16 C16 C CR6 0 74.064 87.223 -2.495 +2TJ C8 C8 C CR16 0 74.114 87.657 -3.809 +2TJ C9 C9 C CR16 0 74.062 86.738 -4.845 +2TJ C7 C7 C CR16 0 73.973 85.869 -2.224 +2TJ C6 C6 C CR16 0 73.926 84.954 -3.262 +2TJ C5 C5 C CR6 0 74.008 85.348 -4.614 +2TJ N1 N1 N NH0 0 73.926 84.367 -5.717 +2TJ C2 C2 C CH1 0 73.394 84.685 -7.072 +2TJ C3 C3 C CH2 0 72.404 83.629 -7.556 +2TJ C17 C17 C CSP 0 74.476 84.844 -8.054 +2TJ C18 C18 C CSP 0 75.361 84.958 -8.841 +2TJ C19 C19 C CH3 0 76.452 85.088 -9.804 +2TJ C1 C1 C CH2 0 74.438 82.980 -5.618 +2TJ C4 C4 C CH2 0 73.346 81.986 -5.959 +2TJ N2 N2 N N30 0 72.870 82.238 -7.340 +2TJ S1 S1 S S3 0 72.068 81.020 -8.104 +2TJ O1 O1 O O 0 71.817 81.444 -9.447 +2TJ O2 O2 O O 0 72.822 79.820 -7.910 +2TJ C10 C10 C CR6 0 70.504 80.818 -7.299 +2TJ C12 C12 C CR16 0 70.335 79.889 -6.270 +2TJ C13 C13 C CR16 0 69.108 79.755 -5.665 +2TJ C14 C14 C CR6 0 68.040 80.562 -6.100 +2TJ N5 N5 N NH2 0 66.815 80.477 -5.546 +2TJ N4 N4 N N20 0 68.206 81.460 -7.097 +2TJ C15 C15 C CR16 0 69.409 81.577 -7.678 +2TJ H1 H1 H H 0 70.772 88.223 -0.222 +2TJ H2 H2 H H 0 71.348 87.698 -1.591 +2TJ H25 H25 H H 0 71.406 89.236 -1.250 +2TJ H3 H3 H H 0 72.835 87.489 0.306 +2TJ H6 H6 H H 0 74.176 88.571 -4.002 +2TJ H7 H7 H H 0 74.112 87.060 -5.726 +2TJ H8 H8 H H 0 73.938 85.571 -1.336 +2TJ H9 H9 H H 0 73.865 84.042 -3.047 +2TJ H10 H10 H H 0 72.920 85.525 -7.034 +2TJ H11 H11 H H 0 72.239 83.769 -8.510 +2TJ H12 H12 H H 0 71.553 83.756 -7.088 +2TJ H13 H13 H H 0 76.099 85.211 -10.701 +2TJ H14 H14 H H 0 77.006 84.290 -9.797 +2TJ H15 H15 H H 0 77.009 85.852 -9.583 +2TJ H16 H16 H H 0 74.765 82.799 -4.718 +2TJ H17 H17 H H 0 75.190 82.856 -6.235 +2TJ H18 H18 H H 0 72.606 82.078 -5.327 +2TJ H19 H19 H H 0 73.701 81.079 -5.883 +2TJ H20 H20 H H 0 71.054 79.359 -5.989 +2TJ H21 H21 H H 0 68.977 79.134 -4.968 +2TJ H22 H22 H H 0 66.167 80.991 -5.836 +2TJ H23 H23 H H 0 66.659 79.909 -4.896 +2TJ H24 H24 H H 0 69.510 82.204 -8.366 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2TJ C11 C(NHS)(H)3 +2TJ N3 N(SC[6a]OO)(CH3)(H) +2TJ S2 S(C[6a]C[6a]2)(NCH)(O)2 +2TJ O3 O(SC[6a]NO) +2TJ O4 O(SC[6a]NO) +2TJ C16 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +2TJ C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +2TJ C9 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>,2|C<4>} +2TJ C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +2TJ C6 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>,2|C<4>} +2TJ C5 C[6a](C[6a]C[6a]H)2(N[6]C[6]2){1|C<2>,1|C<3>,2|C<4>,5|H<1>} +2TJ N1 N[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH){1|N<3>,2|C<3>,6|H<1>} +2TJ C2 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(CC)(H){1|C<4>,1|S<4>,2|C<3>,2|H<1>} +2TJ C3 C[6](C[6]N[6]CH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>} +2TJ C17 C(C[6]C[6]N[6]H)(CC) +2TJ C18 C(CC[6])(CH3) +2TJ C19 C(CC)(H)3 +2TJ C1 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<2>,1|C<4>,1|H<1>,1|S<4>,2|C<3>} +2TJ C4 C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>} +2TJ N2 N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<2>,1|N<3>,3|H<1>} +2TJ S1 S(C[6a]C[6a]2)(N[6]C[6]2)(O)2 +2TJ O1 O(SC[6a]N[6]O) +2TJ O2 O(SC[6a]N[6]O) +2TJ C10 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SN[6]OO){1|C<3>,1|H<1>} +2TJ C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,1|N<2>,1|N<3>} +2TJ C13 C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(H){1|C<3>,1|S<4>} +2TJ C14 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHH){1|C<3>,2|H<1>} +2TJ N5 N(C[6a]C[6a]N[6a])(H)2 +2TJ N4 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,1|H<1>,1|S<4>} +2TJ C15 C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +2TJ H1 H(CHHN) +2TJ H2 H(CHHN) +2TJ H25 H(CHHN) +2TJ H3 H(NCS) +2TJ H6 H(C[6a]C[6a]2) +2TJ H7 H(C[6a]C[6a]2) +2TJ H8 H(C[6a]C[6a]2) +2TJ H9 H(C[6a]C[6a]2) +2TJ H10 H(C[6]C[6]N[6]C) +2TJ H11 H(C[6]C[6]N[6]H) +2TJ H12 H(C[6]C[6]N[6]H) +2TJ H13 H(CCHH) +2TJ H14 H(CCHH) +2TJ H15 H(CCHH) +2TJ H16 H(C[6]C[6]N[6]H) +2TJ H17 H(C[6]C[6]N[6]H) +2TJ H18 H(C[6]C[6]N[6]H) +2TJ H19 H(C[6]C[6]N[6]H) +2TJ H20 H(C[6a]C[6a]2) +2TJ H21 H(C[6a]C[6a]2) +2TJ H22 H(NC[6a]H) +2TJ H23 H(NC[6a]H) +2TJ H24 H(C[6a]C[6a]N[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2TJ C11 N3 SINGLE n 1.463 0.0141 1.463 0.0141 -2TJ N3 S2 SINGLE n 1.616 0.0100 1.616 0.0100 -2TJ S2 O3 DOUBLE n 1.431 0.0100 1.431 0.0100 -2TJ S2 O4 DOUBLE n 1.431 0.0100 1.431 0.0100 -2TJ S2 C16 SINGLE n 1.762 0.0100 1.762 0.0100 -2TJ C16 C8 DOUBLE y 1.388 0.0100 1.388 0.0100 -2TJ C16 C7 SINGLE y 1.388 0.0100 1.388 0.0100 -2TJ C8 C9 SINGLE y 1.381 0.0100 1.381 0.0100 -2TJ C9 C5 DOUBLE y 1.398 0.0124 1.398 0.0124 -2TJ C7 C6 DOUBLE y 1.381 0.0100 1.381 0.0100 -2TJ C6 C5 SINGLE y 1.398 0.0124 1.398 0.0124 -2TJ C5 N1 SINGLE n 1.388 0.0200 1.388 0.0200 -2TJ N1 C2 SINGLE n 1.465 0.0112 1.465 0.0112 -2TJ N1 C1 SINGLE n 1.464 0.0109 1.464 0.0109 -2TJ C2 C3 SINGLE n 1.520 0.0115 1.520 0.0115 -2TJ C2 C17 SINGLE n 1.477 0.0100 1.477 0.0100 -2TJ C3 N2 SINGLE n 1.473 0.0100 1.473 0.0100 -2TJ C17 C18 TRIPLE n 1.189 0.0100 1.189 0.0100 -2TJ C18 C19 SINGLE n 1.461 0.0100 1.461 0.0100 -2TJ C1 C4 SINGLE n 1.511 0.0100 1.511 0.0100 -2TJ C4 N2 SINGLE n 1.471 0.0100 1.471 0.0100 -2TJ N2 S1 SINGLE n 1.636 0.0105 1.636 0.0105 -2TJ S1 O1 DOUBLE n 1.429 0.0100 1.429 0.0100 -2TJ S1 O2 DOUBLE n 1.429 0.0100 1.429 0.0100 -2TJ S1 C10 SINGLE n 1.768 0.0100 1.768 0.0100 -2TJ C10 C12 DOUBLE y 1.388 0.0100 1.388 0.0100 -2TJ C10 C15 SINGLE y 1.382 0.0133 1.382 0.0133 -2TJ C12 C13 SINGLE y 1.382 0.0100 1.382 0.0100 -2TJ C13 C14 DOUBLE y 1.399 0.0200 1.399 0.0200 -2TJ C14 N5 SINGLE n 1.345 0.0200 1.345 0.0200 -2TJ C14 N4 SINGLE y 1.350 0.0190 1.350 0.0190 -2TJ N4 C15 DOUBLE y 1.342 0.0100 1.342 0.0100 -2TJ C11 H1 SINGLE n 1.089 0.0100 0.964 0.0100 -2TJ C11 H2 SINGLE n 1.089 0.0100 0.964 0.0100 -2TJ C11 H25 SINGLE n 1.089 0.0100 0.964 0.0100 -2TJ N3 H3 SINGLE n 1.036 0.0160 0.862 0.0200 -2TJ C8 H6 SINGLE n 1.082 0.0130 0.941 0.0197 -2TJ C9 H7 SINGLE n 1.082 0.0130 0.941 0.0150 -2TJ C7 H8 SINGLE n 1.082 0.0130 0.941 0.0197 -2TJ C6 H9 SINGLE n 1.082 0.0130 0.941 0.0150 -2TJ C2 H10 SINGLE n 1.089 0.0100 0.990 0.0186 -2TJ C3 H11 SINGLE n 1.089 0.0100 0.980 0.0149 -2TJ C3 H12 SINGLE n 1.089 0.0100 0.980 0.0149 -2TJ C19 H13 SINGLE n 1.089 0.0100 0.971 0.0200 -2TJ C19 H14 SINGLE n 1.089 0.0100 0.971 0.0200 -2TJ C19 H15 SINGLE n 1.089 0.0100 0.971 0.0200 -2TJ C1 H16 SINGLE n 1.089 0.0100 0.980 0.0193 -2TJ C1 H17 SINGLE n 1.089 0.0100 0.980 0.0193 -2TJ C4 H18 SINGLE n 1.089 0.0100 0.978 0.0101 -2TJ C4 H19 SINGLE n 1.089 0.0100 0.978 0.0101 -2TJ C12 H20 SINGLE n 1.082 0.0130 0.940 0.0163 -2TJ C13 H21 SINGLE n 1.082 0.0130 0.945 0.0200 -2TJ N5 H22 SINGLE n 1.016 0.0100 0.877 0.0200 -2TJ N5 H23 SINGLE n 1.016 0.0100 0.877 0.0200 -2TJ C15 H24 SINGLE n 1.082 0.0130 0.937 0.0100 +2TJ C11 N3 SINGLE n 1.464 0.0154 1.464 0.0154 +2TJ N3 S2 SINGLE n 1.616 0.0134 1.616 0.0134 +2TJ S2 O3 DOUBLE n 1.435 0.0100 1.435 0.0100 +2TJ S2 O4 DOUBLE n 1.435 0.0100 1.435 0.0100 +2TJ S2 C16 SINGLE n 1.775 0.0100 1.775 0.0100 +2TJ C16 C8 DOUBLE y 1.387 0.0100 1.387 0.0100 +2TJ C16 C7 SINGLE y 1.387 0.0100 1.387 0.0100 +2TJ C8 C9 SINGLE y 1.385 0.0100 1.385 0.0100 +2TJ C9 C5 DOUBLE y 1.397 0.0117 1.397 0.0117 +2TJ C7 C6 DOUBLE y 1.385 0.0100 1.385 0.0100 +2TJ C6 C5 SINGLE y 1.397 0.0117 1.397 0.0117 +2TJ C5 N1 SINGLE n 1.399 0.0200 1.399 0.0200 +2TJ N1 C2 SINGLE n 1.465 0.0128 1.465 0.0128 +2TJ N1 C1 SINGLE n 1.465 0.0108 1.465 0.0108 +2TJ C2 C3 SINGLE n 1.518 0.0117 1.518 0.0117 +2TJ C2 C17 SINGLE n 1.467 0.0100 1.467 0.0100 +2TJ C3 N2 SINGLE n 1.473 0.0100 1.473 0.0100 +2TJ C17 C18 TRIPLE n 1.190 0.0100 1.190 0.0100 +2TJ C18 C19 SINGLE n 1.461 0.0100 1.461 0.0100 +2TJ C1 C4 SINGLE n 1.512 0.0105 1.512 0.0105 +2TJ C4 N2 SINGLE n 1.473 0.0100 1.473 0.0100 +2TJ N2 S1 SINGLE n 1.637 0.0100 1.637 0.0100 +2TJ S1 O1 DOUBLE n 1.429 0.0100 1.429 0.0100 +2TJ S1 O2 DOUBLE n 1.429 0.0100 1.429 0.0100 +2TJ S1 C10 SINGLE n 1.760 0.0145 1.760 0.0145 +2TJ C10 C12 DOUBLE y 1.397 0.0136 1.397 0.0136 +2TJ C10 C15 SINGLE y 1.384 0.0145 1.384 0.0145 +2TJ C12 C13 SINGLE y 1.375 0.0100 1.375 0.0100 +2TJ C13 C14 DOUBLE y 1.403 0.0147 1.403 0.0147 +2TJ C14 N5 SINGLE n 1.340 0.0172 1.340 0.0172 +2TJ C14 N4 SINGLE y 1.348 0.0139 1.348 0.0139 +2TJ N4 C15 DOUBLE y 1.341 0.0100 1.341 0.0100 +2TJ C11 H1 SINGLE n 1.092 0.0100 0.965 0.0100 +2TJ C11 H2 SINGLE n 1.092 0.0100 0.965 0.0100 +2TJ C11 H25 SINGLE n 1.092 0.0100 0.965 0.0100 +2TJ N3 H3 SINGLE n 1.018 0.0520 0.874 0.0200 +2TJ C8 H6 SINGLE n 1.085 0.0150 0.937 0.0168 +2TJ C9 H7 SINGLE n 1.085 0.0150 0.941 0.0153 +2TJ C7 H8 SINGLE n 1.085 0.0150 0.937 0.0168 +2TJ C6 H9 SINGLE n 1.085 0.0150 0.941 0.0153 +2TJ C2 H10 SINGLE n 1.092 0.0100 0.968 0.0200 +2TJ C3 H11 SINGLE n 1.092 0.0100 0.979 0.0162 +2TJ C3 H12 SINGLE n 1.092 0.0100 0.979 0.0162 +2TJ C19 H13 SINGLE n 1.092 0.0100 0.971 0.0200 +2TJ C19 H14 SINGLE n 1.092 0.0100 0.971 0.0200 +2TJ C19 H15 SINGLE n 1.092 0.0100 0.971 0.0200 +2TJ C1 H16 SINGLE n 1.092 0.0100 0.979 0.0176 +2TJ C1 H17 SINGLE n 1.092 0.0100 0.979 0.0176 +2TJ C4 H18 SINGLE n 1.092 0.0100 0.977 0.0110 +2TJ C4 H19 SINGLE n 1.092 0.0100 0.977 0.0110 +2TJ C12 H20 SINGLE n 1.085 0.0150 0.937 0.0168 +2TJ C13 H21 SINGLE n 1.085 0.0150 0.942 0.0200 +2TJ N5 H22 SINGLE n 1.013 0.0120 0.875 0.0200 +2TJ N5 H23 SINGLE n 1.013 0.0120 0.875 0.0200 +2TJ C15 H24 SINGLE n 1.085 0.0150 0.937 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -146,102 +205,103 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2TJ N3 C11 H1 109.461 1.50 -2TJ N3 C11 H2 109.461 1.50 -2TJ N3 C11 H25 109.461 1.50 -2TJ H1 C11 H2 109.481 1.50 -2TJ H1 C11 H25 109.481 1.50 -2TJ H2 C11 H25 109.481 1.50 -2TJ C11 N3 S2 118.416 2.52 -2TJ C11 N3 H3 115.502 3.00 -2TJ S2 N3 H3 111.936 3.00 -2TJ N3 S2 O3 106.989 1.50 -2TJ N3 S2 O4 106.989 1.50 -2TJ N3 S2 C16 107.637 1.50 -2TJ O3 S2 O4 119.599 1.50 -2TJ O3 S2 C16 107.960 1.50 -2TJ O4 S2 C16 107.960 1.50 -2TJ S2 C16 C8 119.792 1.50 -2TJ S2 C16 C7 119.792 1.50 -2TJ C8 C16 C7 120.415 1.50 -2TJ C16 C8 C9 119.630 1.50 -2TJ C16 C8 H6 120.282 1.50 -2TJ C9 C8 H6 120.088 1.50 -2TJ C8 C9 C5 120.642 1.50 -2TJ C8 C9 H7 119.634 1.50 -2TJ C5 C9 H7 119.724 1.50 -2TJ C16 C7 C6 119.630 1.50 -2TJ C16 C7 H8 120.282 1.50 -2TJ C6 C7 H8 120.088 1.50 -2TJ C7 C6 C5 120.642 1.50 -2TJ C7 C6 H9 119.634 1.50 -2TJ C5 C6 H9 119.724 1.50 -2TJ C9 C5 C6 119.041 1.78 -2TJ C9 C5 N1 120.480 1.79 -2TJ C6 C5 N1 120.480 1.79 -2TJ C5 N1 C2 120.758 3.00 -2TJ C5 N1 C1 124.282 1.63 -2TJ C2 N1 C1 114.960 2.92 -2TJ N1 C2 C3 110.160 1.50 -2TJ N1 C2 C17 110.476 1.50 -2TJ N1 C2 H10 109.078 1.50 -2TJ C3 C2 C17 109.549 1.94 -2TJ C3 C2 H10 108.511 1.50 -2TJ C17 C2 H10 107.865 1.50 -2TJ C2 C3 N2 110.258 1.51 -2TJ C2 C3 H11 109.312 1.50 -2TJ C2 C3 H12 109.312 1.50 -2TJ N2 C3 H11 109.668 1.50 -2TJ N2 C3 H12 109.668 1.50 -2TJ H11 C3 H12 108.200 1.50 -2TJ C2 C17 C18 176.950 1.93 -2TJ C17 C18 C19 178.169 1.50 -2TJ C18 C19 H13 109.471 1.50 -2TJ C18 C19 H14 109.471 1.50 -2TJ C18 C19 H15 109.471 1.50 -2TJ H13 C19 H14 109.163 2.69 -2TJ H13 C19 H15 109.163 2.69 -2TJ H14 C19 H15 109.163 2.69 -2TJ N1 C1 C4 110.454 1.50 -2TJ N1 C1 H16 109.564 1.50 -2TJ N1 C1 H17 109.564 1.50 -2TJ C4 C1 H16 109.522 1.50 -2TJ C4 C1 H17 109.522 1.50 -2TJ H16 C1 H17 108.196 1.50 -2TJ C1 C4 N2 110.691 1.50 -2TJ C1 C4 H18 109.477 1.50 -2TJ C1 C4 H19 109.477 1.50 -2TJ N2 C4 H18 109.891 1.50 -2TJ N2 C4 H19 109.891 1.50 -2TJ H18 C4 H19 108.243 1.50 -2TJ C3 N2 C4 112.437 1.50 -2TJ C3 N2 S1 117.503 2.12 -2TJ C4 N2 S1 116.783 1.50 -2TJ N2 S1 O1 106.552 1.50 -2TJ N2 S1 O2 106.552 1.50 -2TJ N2 S1 C10 107.501 1.50 -2TJ O1 S1 O2 119.764 1.50 -2TJ O1 S1 C10 107.830 1.50 -2TJ O2 S1 C10 107.830 1.50 -2TJ S1 C10 C12 120.607 1.50 -2TJ S1 C10 C15 120.492 1.50 -2TJ C12 C10 C15 118.901 1.50 -2TJ C10 C12 C13 120.189 1.50 -2TJ C10 C12 H20 120.077 1.50 -2TJ C13 C12 H20 119.733 1.50 -2TJ C12 C13 C14 118.719 1.50 -2TJ C12 C13 H21 120.660 1.50 -2TJ C14 C13 H21 120.621 1.50 -2TJ C13 C14 N5 121.639 1.50 -2TJ C13 C14 N4 121.232 1.50 -2TJ N5 C14 N4 117.129 1.95 -2TJ C14 N5 H22 119.818 1.59 -2TJ C14 N5 H23 119.818 1.59 -2TJ H22 N5 H23 120.363 1.85 -2TJ C14 N4 C15 117.774 1.50 -2TJ C10 C15 N4 123.185 1.50 -2TJ C10 C15 H24 118.411 1.50 -2TJ N4 C15 H24 118.405 1.50 +2TJ N3 C11 H1 109.461 1.50 +2TJ N3 C11 H2 109.461 1.50 +2TJ N3 C11 H25 109.461 1.50 +2TJ H1 C11 H2 109.474 1.50 +2TJ H1 C11 H25 109.474 1.50 +2TJ H2 C11 H25 109.474 1.50 +2TJ C11 N3 S2 117.299 1.73 +2TJ C11 N3 H3 115.873 3.00 +2TJ S2 N3 H3 114.285 3.00 +2TJ N3 S2 O3 107.286 1.50 +2TJ N3 S2 O4 107.286 1.50 +2TJ N3 S2 C16 107.551 2.22 +2TJ O3 S2 O4 119.639 1.50 +2TJ O3 S2 C16 107.904 1.50 +2TJ O4 S2 C16 107.904 1.50 +2TJ S2 C16 C8 119.753 1.50 +2TJ S2 C16 C7 119.753 1.50 +2TJ C8 C16 C7 120.494 1.50 +2TJ C16 C8 C9 119.597 1.50 +2TJ C16 C8 H6 120.242 1.50 +2TJ C9 C8 H6 120.156 1.50 +2TJ C8 C9 C5 120.576 1.50 +2TJ C8 C9 H7 119.694 1.50 +2TJ C5 C9 H7 119.730 1.50 +2TJ C16 C7 C6 119.597 1.50 +2TJ C16 C7 H8 120.242 1.50 +2TJ C6 C7 H8 120.156 1.50 +2TJ C7 C6 C5 120.576 1.50 +2TJ C7 C6 H9 119.694 1.50 +2TJ C5 C6 H9 119.730 1.50 +2TJ C9 C5 C6 119.169 3.00 +2TJ C9 C5 N1 120.416 2.31 +2TJ C6 C5 N1 120.416 2.31 +2TJ C5 N1 C2 121.567 3.00 +2TJ C5 N1 C1 120.975 3.00 +2TJ C2 N1 C1 117.458 3.00 +2TJ N1 C2 C3 110.123 2.57 +2TJ N1 C2 C17 110.127 2.66 +2TJ N1 C2 H10 109.119 1.50 +2TJ C3 C2 C17 109.580 3.00 +2TJ C3 C2 H10 108.643 1.50 +2TJ C17 C2 H10 107.897 1.50 +2TJ C2 C3 N2 109.818 2.32 +2TJ C2 C3 H11 109.272 1.50 +2TJ C2 C3 H12 109.272 1.50 +2TJ N2 C3 H11 109.359 1.50 +2TJ N2 C3 H12 109.359 1.50 +2TJ H11 C3 H12 108.153 1.50 +2TJ C2 C17 C18 180.000 3.00 +2TJ C17 C18 C19 180.000 3.00 +2TJ C18 C19 H13 110.742 3.00 +2TJ C18 C19 H14 110.742 3.00 +2TJ C18 C19 H15 110.742 3.00 +2TJ H13 C19 H14 108.952 3.00 +2TJ H13 C19 H15 108.952 3.00 +2TJ H14 C19 H15 108.952 3.00 +2TJ N1 C1 C4 110.333 1.50 +2TJ N1 C1 H16 109.612 1.50 +2TJ N1 C1 H17 109.612 1.50 +2TJ C4 C1 H16 109.376 1.50 +2TJ C4 C1 H17 109.376 1.50 +2TJ H16 C1 H17 108.159 1.50 +2TJ C1 C4 N2 108.695 1.50 +2TJ C1 C4 H18 109.777 1.50 +2TJ C1 C4 H19 109.777 1.50 +2TJ N2 C4 H18 109.875 1.50 +2TJ N2 C4 H19 109.875 1.50 +2TJ H18 C4 H19 108.425 1.50 +2TJ C3 N2 C4 112.474 1.50 +2TJ C3 N2 S1 117.438 3.00 +2TJ C4 N2 S1 117.112 1.91 +2TJ N2 S1 O1 106.573 1.50 +2TJ N2 S1 O2 106.573 1.50 +2TJ N2 S1 C10 107.268 2.13 +2TJ O1 S1 O2 119.769 1.50 +2TJ O1 S1 C10 107.980 1.50 +2TJ O2 S1 C10 107.980 1.50 +2TJ S1 C10 C12 120.508 1.50 +2TJ S1 C10 C15 120.192 1.50 +2TJ C12 C10 C15 119.300 1.50 +2TJ C10 C12 C13 120.155 1.50 +2TJ C10 C12 H20 120.024 1.50 +2TJ C13 C12 H20 119.820 1.50 +2TJ C12 C13 C14 118.752 1.50 +2TJ C12 C13 H21 120.964 1.50 +2TJ C14 C13 H21 120.284 2.38 +2TJ C13 C14 N5 121.764 1.50 +2TJ C13 C14 N4 120.662 2.63 +2TJ N5 C14 N4 117.571 2.20 +2TJ C14 N5 H22 119.693 3.00 +2TJ C14 N5 H23 119.693 3.00 +2TJ H22 N5 H23 120.613 3.00 +2TJ C14 N4 C15 118.061 2.11 +2TJ C10 C15 N4 123.069 1.50 +2TJ C10 C15 H24 118.683 1.50 +2TJ N4 C15 H24 118.248 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -252,33 +312,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2TJ sp3_sp3_31 H1 C11 N3 S2 180.000 10.0 3 -2TJ sp2_sp2_1 C9 C5 N1 C2 180.000 5.0 2 -2TJ sp2_sp3_5 C5 N1 C2 C17 -60.000 10.0 6 -2TJ sp2_sp3_16 C5 N1 C1 C4 180.000 10.0 6 -2TJ sp3_sp3_4 C17 C2 C3 N2 180.000 10.0 3 -2TJ sp3_sp3_11 C2 C3 N2 S1 180.000 10.0 3 -2TJ other_tor_1 C2 C17 C18 C19 180.000 10.0 1 -2TJ sp3_sp3_43 C17 C18 C19 H13 180.000 10.0 3 -2TJ sp3_sp3_22 N1 C1 C4 N2 60.000 10.0 3 -2TJ sp3_sp3_17 C1 C4 N2 S1 60.000 10.0 3 -2TJ sp3_sp3_47 C3 N2 S1 O1 -60.000 10.0 3 -2TJ sp3_sp3_41 C11 N3 S2 O3 180.000 10.0 3 -2TJ sp2_sp3_19 C12 C10 S1 O1 150.000 10.0 6 -2TJ const_sp2_sp2_3 S1 C10 C12 C13 180.000 5.0 2 -2TJ const_43 S1 C10 C15 N4 180.000 10.0 2 -2TJ const_sp2_sp2_5 C10 C12 C13 C14 0.000 5.0 2 -2TJ const_10 C12 C13 C14 N5 180.000 10.0 2 -2TJ sp2_sp2_5 C13 C14 N5 H22 180.000 5.0 2 -2TJ const_14 N5 C14 N4 C15 180.000 10.0 2 -2TJ const_15 C10 C15 N4 C14 0.000 10.0 2 -2TJ sp2_sp3_9 C8 C16 S2 N3 30.000 10.0 6 -2TJ const_19 S2 C16 C8 C9 180.000 10.0 2 -2TJ const_39 S2 C16 C7 C6 180.000 10.0 2 -2TJ const_21 C16 C8 C9 C5 0.000 10.0 2 -2TJ const_25 C6 C5 C9 C8 0.000 10.0 2 -2TJ const_33 C5 C6 C7 C16 0.000 10.0 2 -2TJ const_29 C9 C5 C6 C7 0.000 10.0 2 +2TJ sp3_sp3_1 H1 C11 N3 S2 180.000 10.0 3 +2TJ sp2_sp2_1 C9 C5 N1 C2 180.000 5.0 2 +2TJ sp2_sp3_1 C5 N1 C2 C17 -60.000 20.0 6 +2TJ sp2_sp3_2 C5 N1 C1 C4 180.000 20.0 6 +2TJ sp3_sp3_2 C17 C2 C3 N2 180.000 10.0 3 +2TJ sp3_sp3_3 C2 C3 N2 S1 180.000 10.0 3 +2TJ sp3_sp3_4 N1 C1 C4 N2 60.000 10.0 3 +2TJ sp3_sp3_5 C1 C4 N2 S1 60.000 10.0 3 +2TJ sp3_sp3_6 C3 N2 S1 O1 180.000 10.0 3 +2TJ sp3_sp3_7 C11 N3 S2 O3 180.000 10.0 3 +2TJ sp2_sp3_3 C12 C10 S1 O1 150.000 20.0 6 +2TJ const_0 S1 C10 C12 C13 180.000 0.0 1 +2TJ const_1 S1 C10 C15 N4 180.000 0.0 1 +2TJ const_2 C10 C12 C13 C14 0.000 0.0 1 +2TJ const_3 C12 C13 C14 N5 180.000 0.0 1 +2TJ sp2_sp2_2 C13 C14 N5 H22 180.000 5.0 2 +2TJ const_4 N5 C14 N4 C15 180.000 0.0 1 +2TJ const_5 C10 C15 N4 C14 0.000 0.0 1 +2TJ sp2_sp3_4 C8 C16 S2 N3 30.000 20.0 6 +2TJ const_6 S2 C16 C8 C9 180.000 0.0 1 +2TJ const_7 S2 C16 C7 C6 180.000 0.0 1 +2TJ const_8 C16 C8 C9 C5 0.000 0.0 1 +2TJ const_9 C6 C5 C9 C8 0.000 0.0 1 +2TJ const_10 C5 C6 C7 C16 0.000 0.0 1 +2TJ const_11 C9 C5 C6 C7 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -287,66 +346,93 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -2TJ chir_1 S2 O3 O4 N3 both -2TJ chir_2 C2 N1 C3 C17 positive -2TJ chir_3 N2 S1 C3 C4 negative -2TJ chir_4 S1 O1 O2 N2 both -2TJ chir_5 N3 S2 C11 H3 both +2TJ chir_1 C2 N1 C3 C17 positive +2TJ chir_2 S2 O3 O4 N3 both +2TJ chir_3 N2 S1 C3 C4 both +2TJ chir_4 S1 O1 O2 N2 both +2TJ chir_5 N3 S2 C11 H3 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2TJ plan-1 C16 0.020 -2TJ plan-1 C5 0.020 -2TJ plan-1 C6 0.020 -2TJ plan-1 C7 0.020 -2TJ plan-1 C8 0.020 -2TJ plan-1 C9 0.020 -2TJ plan-1 H6 0.020 -2TJ plan-1 H7 0.020 -2TJ plan-1 H8 0.020 -2TJ plan-1 H9 0.020 -2TJ plan-1 N1 0.020 -2TJ plan-1 S2 0.020 -2TJ plan-2 C10 0.020 -2TJ plan-2 C12 0.020 -2TJ plan-2 C13 0.020 -2TJ plan-2 C14 0.020 -2TJ plan-2 C15 0.020 -2TJ plan-2 H20 0.020 -2TJ plan-2 H21 0.020 -2TJ plan-2 H24 0.020 -2TJ plan-2 N4 0.020 -2TJ plan-2 N5 0.020 -2TJ plan-2 S1 0.020 -2TJ plan-3 C1 0.020 -2TJ plan-3 C2 0.020 -2TJ plan-3 C5 0.020 -2TJ plan-3 N1 0.020 -2TJ plan-4 C14 0.020 -2TJ plan-4 H22 0.020 -2TJ plan-4 H23 0.020 -2TJ plan-4 N5 0.020 +2TJ plan-1 C16 0.020 +2TJ plan-1 C5 0.020 +2TJ plan-1 C6 0.020 +2TJ plan-1 C7 0.020 +2TJ plan-1 C8 0.020 +2TJ plan-1 C9 0.020 +2TJ plan-1 H6 0.020 +2TJ plan-1 H7 0.020 +2TJ plan-1 H8 0.020 +2TJ plan-1 H9 0.020 +2TJ plan-1 N1 0.020 +2TJ plan-1 S2 0.020 +2TJ plan-2 C10 0.020 +2TJ plan-2 C12 0.020 +2TJ plan-2 C13 0.020 +2TJ plan-2 C14 0.020 +2TJ plan-2 C15 0.020 +2TJ plan-2 H20 0.020 +2TJ plan-2 H21 0.020 +2TJ plan-2 H24 0.020 +2TJ plan-2 N4 0.020 +2TJ plan-2 N5 0.020 +2TJ plan-2 S1 0.020 +2TJ plan-3 C1 0.020 +2TJ plan-3 C2 0.020 +2TJ plan-3 C5 0.020 +2TJ plan-3 N1 0.020 +2TJ plan-4 C14 0.020 +2TJ plan-4 H22 0.020 +2TJ plan-4 H23 0.020 +2TJ plan-4 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2TJ ring-1 C16 YES +2TJ ring-1 C8 YES +2TJ ring-1 C9 YES +2TJ ring-1 C7 YES +2TJ ring-1 C6 YES +2TJ ring-1 C5 YES +2TJ ring-2 N1 NO +2TJ ring-2 C2 NO +2TJ ring-2 C3 NO +2TJ ring-2 C1 NO +2TJ ring-2 C4 NO +2TJ ring-2 N2 NO +2TJ ring-3 C10 YES +2TJ ring-3 C12 YES +2TJ ring-3 C13 YES +2TJ ring-3 C14 YES +2TJ ring-3 N4 YES +2TJ ring-3 C15 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2TJ SMILES ACDLabs 12.01 O=S(=O)(c1ccc(nc1)N)N3CC(C#CC)N(c2ccc(cc2)S(=O)(=O)NC)CC3 -2TJ InChI InChI 1.03 InChI=1S/C19H23N5O4S2/c1-3-4-16-14-23(30(27,28)18-9-10-19(20)22-13-18)11-12-24(16)15-5-7-17(8-6-15)29(25,26)21-2/h5-10,13,16,21H,11-12,14H2,1-2H3,(H2,20,22)/t16-/m0/s1 -2TJ InChIKey InChI 1.03 AZCZVIWSFGSHOZ-INIZCTEOSA-N -2TJ SMILES_CANONICAL CACTVS 3.385 CN[S](=O)(=O)c1ccc(cc1)N2CCN(C[C@@H]2C#CC)[S](=O)(=O)c3ccc(N)nc3 -2TJ SMILES CACTVS 3.385 CN[S](=O)(=O)c1ccc(cc1)N2CCN(C[CH]2C#CC)[S](=O)(=O)c3ccc(N)nc3 -2TJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CC#C[C@H]1CN(CCN1c2ccc(cc2)S(=O)(=O)NC)S(=O)(=O)c3ccc(nc3)N -2TJ SMILES "OpenEye OEToolkits" 1.7.6 CC#CC1CN(CCN1c2ccc(cc2)S(=O)(=O)NC)S(=O)(=O)c3ccc(nc3)N +2TJ SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(nc1)N)N3CC(C#CC)N(c2ccc(cc2)S(=O)(=O)NC)CC3" +2TJ InChI InChI 1.03 "InChI=1S/C19H23N5O4S2/c1-3-4-16-14-23(30(27,28)18-9-10-19(20)22-13-18)11-12-24(16)15-5-7-17(8-6-15)29(25,26)21-2/h5-10,13,16,21H,11-12,14H2,1-2H3,(H2,20,22)/t16-/m0/s1" +2TJ InChIKey InChI 1.03 AZCZVIWSFGSHOZ-INIZCTEOSA-N +2TJ SMILES_CANONICAL CACTVS 3.385 "CN[S](=O)(=O)c1ccc(cc1)N2CCN(C[C@@H]2C#CC)[S](=O)(=O)c3ccc(N)nc3" +2TJ SMILES CACTVS 3.385 "CN[S](=O)(=O)c1ccc(cc1)N2CCN(C[CH]2C#CC)[S](=O)(=O)c3ccc(N)nc3" +2TJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC#C[C@H]1CN(CCN1c2ccc(cc2)S(=O)(=O)NC)S(=O)(=O)c3ccc(nc3)N" +2TJ SMILES "OpenEye OEToolkits" 1.7.6 "CC#CC1CN(CCN1c2ccc(cc2)S(=O)(=O)NC)S(=O)(=O)c3ccc(nc3)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2TJ acedrg 243 "dictionary generator" -2TJ acedrg_database 11 "data source" -2TJ rdkit 2017.03.2 "Chemoinformatics tool" -2TJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2TJ acedrg 326 "dictionary generator" +2TJ acedrg_database 12 "data source" +2TJ rdkit 2023.03.3 "Chemoinformatics tool" +2TJ servalcat 0.4.120 'optimization tool' diff --git a/2/2U8.cif b/2/2U8.cif index 2ef830a2d..147ba45b1 100644 --- a/2/2U8.cif +++ b/2/2U8.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,123 +7,176 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2U8 2U8 Mavoglurant NON-POLYMER 46 23 . -# +2U8 2U8 Mavoglurant NON-POLYMER 46 23 . + data_comp_2U8 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2U8 C1 C CR6 0 -25.297 -6.846 41.093 -2U8 N1 N NR5 0 -20.657 -4.535 44.934 -2U8 O1 O OH1 0 -25.322 -4.032 44.967 -2U8 C2 C CR16 0 -26.432 -7.649 41.232 -2U8 O2 O O 0 -18.991 -5.230 43.569 -2U8 C3 C CR16 0 -24.499 -6.996 39.951 -2U8 O3 O O2 0 -18.675 -5.067 45.807 -2U8 C4 C CSP 0 -24.950 -5.884 42.107 -2U8 C5 C CR16 0 -26.753 -8.569 40.254 -2U8 C6 C CR16 0 -25.948 -8.699 39.131 -2U8 C7 C CR6 0 -24.812 -7.918 38.961 -2U8 C8 C CH3 0 -23.945 -8.070 37.734 -2U8 C9 C CSP 0 -24.635 -5.121 42.971 -2U8 C10 C CT 0 -24.268 -4.126 44.006 -2U8 C11 C CH2 0 -24.122 -2.747 43.373 -2U8 C12 C CH2 0 -22.875 -2.632 42.495 -2U8 C13 C CH2 0 -21.597 -2.938 43.279 -2U8 C14 C CH1 0 -21.704 -4.332 43.903 -2U8 C15 C CH1 0 -22.978 -4.552 44.723 -2U8 C16 C CH2 0 -22.645 -3.820 46.023 -2U8 C17 C CH2 0 -21.186 -4.200 46.269 -2U8 C18 C C 0 -19.392 -4.967 44.683 -2U8 C19 C CH3 0 -17.445 -4.302 45.841 -2U8 H1 H H 0 -25.428 -4.777 45.361 -2U8 H2 H H 0 -26.980 -7.563 41.993 -2U8 H3 H H 0 -23.730 -6.459 39.848 -2U8 H4 H H 0 -27.515 -9.107 40.348 -2U8 H5 H H 0 -26.176 -9.331 38.467 -2U8 H6 H H 0 -23.134 -7.547 37.838 -2U8 H7 H H 0 -24.431 -7.758 36.953 -2U8 H8 H H 0 -23.712 -9.005 37.615 -2U8 H9 H H 0 -24.919 -2.561 42.831 -2U8 H10 H H 0 -24.079 -2.075 44.086 -2U8 H11 H H 0 -22.818 -1.724 42.133 -2U8 H12 H H 0 -22.946 -3.250 41.740 -2U8 H13 H H 0 -21.469 -2.267 43.985 -2U8 H14 H H 0 -20.823 -2.910 42.676 -2U8 H15 H H 0 -21.634 -5.023 43.201 -2U8 H16 H H 0 -23.043 -5.513 44.929 -2U8 H17 H H 0 -23.220 -4.124 46.755 -2U8 H18 H H 0 -22.748 -2.851 45.919 -2U8 H19 H H 0 -20.675 -3.447 46.663 -2U8 H20 H H 0 -21.113 -4.982 46.876 -2U8 H21 H H 0 -17.647 -3.361 45.718 -2U8 H22 H H 0 -16.856 -4.606 45.131 -2U8 H23 H H 0 -17.013 -4.432 46.700 +2U8 C1 C1 C CR6 0 -25.258 -6.852 41.078 +2U8 N1 N1 N NH0 0 -20.679 -4.417 44.994 +2U8 O1 O1 O OH1 0 -25.445 -4.057 44.834 +2U8 C2 C2 C CR16 0 -26.383 -7.656 41.235 +2U8 O2 O2 O O 0 -18.909 -4.770 43.621 +2U8 C3 C3 C CR16 0 -24.476 -6.990 39.931 +2U8 O3 O3 O O 0 -18.676 -4.766 45.876 +2U8 C4 C4 C CSP 0 -24.902 -5.886 42.084 +2U8 C5 C5 C CR16 0 -26.711 -8.576 40.261 +2U8 C6 C6 C CR16 0 -25.924 -8.700 39.130 +2U8 C7 C7 C CR6 0 -24.798 -7.911 38.943 +2U8 C8 C8 C CH3 0 -23.945 -8.054 37.708 +2U8 C9 C9 C CSP 0 -24.620 -5.083 42.923 +2U8 C10 C10 C CT 0 -24.300 -4.088 43.967 +2U8 C11 C11 C CH2 0 -24.204 -2.691 43.321 +2U8 C12 C12 C CH2 0 -22.932 -2.490 42.505 +2U8 C13 C13 C CH2 0 -21.655 -2.804 43.319 +2U8 C14 C14 C CH1 0 -21.699 -4.203 43.946 +2U8 C15 C15 C CH1 0 -23.004 -4.559 44.693 +2U8 C16 C16 C CH2 0 -22.741 -4.051 46.122 +2U8 C17 C17 C CH2 0 -21.262 -4.348 46.356 +2U8 C18 C18 C C 0 -19.372 -4.667 44.739 +2U8 C19 C19 C CH3 0 -17.247 -4.997 45.776 +2U8 H1 H1 H H 0 -25.454 -3.447 45.427 +2U8 H2 H2 H H 0 -26.920 -7.573 42.005 +2U8 H3 H3 H H 0 -23.711 -6.446 39.819 +2U8 H4 H4 H H 0 -27.469 -9.119 40.366 +2U8 H5 H5 H H 0 -26.158 -9.333 38.469 +2U8 H6 H6 H H 0 -23.535 -7.200 37.489 +2U8 H7 H7 H H 0 -24.494 -8.344 36.959 +2U8 H8 H8 H H 0 -23.249 -8.713 37.868 +2U8 H9 H9 H H 0 -24.985 -2.558 42.736 +2U8 H10 H10 H H 0 -24.239 -2.010 44.031 +2U8 H11 H11 H H 0 -22.892 -1.560 42.194 +2U8 H12 H12 H H 0 -22.960 -3.067 41.712 +2U8 H13 H13 H H 0 -21.543 -2.132 44.030 +2U8 H14 H14 H H 0 -20.867 -2.739 42.732 +2U8 H15 H15 H H 0 -21.557 -4.873 43.226 +2U8 H16 H16 H H 0 -23.054 -5.546 44.758 +2U8 H17 H17 H H 0 -23.301 -4.526 46.769 +2U8 H18 H18 H H 0 -22.925 -3.092 46.194 +2U8 H19 H19 H H 0 -20.837 -3.631 46.888 +2U8 H20 H20 H H 0 -21.143 -5.206 46.835 +2U8 H21 H21 H H 0 -17.087 -5.834 45.310 +2U8 H22 H22 H H 0 -16.868 -5.046 46.668 +2U8 H23 H23 H H 0 -16.835 -4.265 45.289 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2U8 C1 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|C<4>,1|H<1>} +2U8 N1 N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(COO){2|C<4>,5|H<1>} +2U8 O1 O(C[6]C[5,6]C[6]C)(H) +2U8 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +2U8 O2 O(CN[5]O) +2U8 C3 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +2U8 O3 O(CN[5]O)(CH3) +2U8 C4 C(C[6a]C[6a]2)(CC[6]) +2U8 C5 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|C<4>} +2U8 C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +2U8 C7 C[6a](C[6a]C[6a]H)2(CH3){1|C<2>,1|C<3>,1|H<1>} +2U8 C8 C(C[6a]C[6a]2)(H)3 +2U8 C9 C(C[6]C[5,6]C[6]O)(CC[6a]) +2U8 C10 C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CC)(OH){1|N<3>,2|C<4>,5|H<1>} +2U8 C11 C[6](C[6]C[5,6]CO)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>} +2U8 C12 C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(H)2{1|C<2>,1|C<4>,1|H<1>,1|N<3>,1|O<2>} +2U8 C13 C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]HH)(H)2{1|C<3>,3|C<4>,3|H<1>} +2U8 C14 C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]C)(H){1|C<2>,1|C<4>,1|O<2>,6|H<1>} +2U8 C15 C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]HH)(C[6]C[6]CO)(H){1|C<3>,1|C<4>,6|H<1>} +2U8 C16 C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(H)2{1|C<2>,1|C<3>,1|H<1>,1|O<2>,2|C<4>} +2U8 C17 C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2{2|C<4>,2|H<1>} +2U8 C18 C(N[5]C[5,6]C[5])(OC)(O) +2U8 C19 C(OC)(H)3 +2U8 H1 H(OC[6]) +2U8 H2 H(C[6a]C[6a]2) +2U8 H3 H(C[6a]C[6a]2) +2U8 H4 H(C[6a]C[6a]2) +2U8 H5 H(C[6a]C[6a]2) +2U8 H6 H(CC[6a]HH) +2U8 H7 H(CC[6a]HH) +2U8 H8 H(CC[6a]HH) +2U8 H9 H(C[6]C[6]2H) +2U8 H10 H(C[6]C[6]2H) +2U8 H11 H(C[6]C[6]2H) +2U8 H12 H(C[6]C[6]2H) +2U8 H13 H(C[6]C[5,6]C[6]H) +2U8 H14 H(C[6]C[5,6]C[6]H) +2U8 H15 H(C[5,6]C[5,6]C[6]N[5]) +2U8 H16 H(C[5,6]C[5,6]C[5]C[6]) +2U8 H17 H(C[5]C[5,6]C[5]H) +2U8 H18 H(C[5]C[5,6]C[5]H) +2U8 H19 H(C[5]C[5]N[5]H) +2U8 H20 H(C[5]C[5]N[5]H) +2U8 H21 H(CHHO) +2U8 H22 H(CHHO) +2U8 H23 H(CHHO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2U8 C7 C8 SINGLE n 1.509 0.0144 1.509 0.0144 -2U8 C6 C7 DOUBLE y 1.384 0.0115 1.384 0.0115 -2U8 C3 C7 SINGLE y 1.384 0.0100 1.384 0.0100 -2U8 C5 C6 SINGLE y 1.383 0.0105 1.383 0.0105 -2U8 C1 C3 DOUBLE y 1.396 0.0119 1.396 0.0119 -2U8 C2 C5 DOUBLE y 1.377 0.0109 1.377 0.0109 -2U8 C1 C2 SINGLE y 1.395 0.0100 1.395 0.0100 -2U8 C1 C4 SINGLE n 1.440 0.0135 1.440 0.0135 -2U8 C4 C9 TRIPLE n 1.195 0.0100 1.195 0.0100 -2U8 C11 C12 SINGLE n 1.527 0.0100 1.527 0.0100 -2U8 C12 C13 SINGLE n 1.528 0.0134 1.528 0.0134 -2U8 C9 C10 SINGLE n 1.481 0.0100 1.481 0.0100 -2U8 C10 C11 SINGLE n 1.522 0.0108 1.522 0.0108 -2U8 C13 C14 SINGLE n 1.528 0.0100 1.528 0.0100 -2U8 O1 C10 SINGLE n 1.428 0.0106 1.428 0.0106 -2U8 C10 C15 SINGLE n 1.528 0.0139 1.528 0.0139 -2U8 C14 C15 SINGLE n 1.528 0.0125 1.528 0.0125 -2U8 N1 C14 SINGLE n 1.481 0.0120 1.481 0.0120 -2U8 C15 C16 SINGLE n 1.529 0.0103 1.529 0.0103 -2U8 O2 C18 DOUBLE n 1.211 0.0138 1.211 0.0138 -2U8 N1 C18 SINGLE n 1.351 0.0140 1.351 0.0140 -2U8 N1 C17 SINGLE n 1.470 0.0100 1.470 0.0100 -2U8 C16 C17 SINGLE n 1.526 0.0100 1.526 0.0100 -2U8 O3 C18 SINGLE n 1.333 0.0117 1.333 0.0117 -2U8 O3 C19 SINGLE n 1.447 0.0100 1.447 0.0100 -2U8 O1 H1 SINGLE n 0.970 0.0120 0.848 0.0200 -2U8 C2 H2 SINGLE n 1.082 0.0130 0.941 0.0168 -2U8 C3 H3 SINGLE n 1.082 0.0130 0.944 0.0123 -2U8 C5 H4 SINGLE n 1.082 0.0130 0.938 0.0101 -2U8 C6 H5 SINGLE n 1.082 0.0130 0.944 0.0174 -2U8 C8 H6 SINGLE n 1.089 0.0100 0.971 0.0135 -2U8 C8 H7 SINGLE n 1.089 0.0100 0.971 0.0135 -2U8 C8 H8 SINGLE n 1.089 0.0100 0.971 0.0135 -2U8 C11 H9 SINGLE n 1.089 0.0100 0.981 0.0166 -2U8 C11 H10 SINGLE n 1.089 0.0100 0.981 0.0166 -2U8 C12 H11 SINGLE n 1.089 0.0100 0.979 0.0193 -2U8 C12 H12 SINGLE n 1.089 0.0100 0.979 0.0193 -2U8 C13 H13 SINGLE n 1.089 0.0100 0.982 0.0103 -2U8 C13 H14 SINGLE n 1.089 0.0100 0.982 0.0103 -2U8 C14 H15 SINGLE n 1.089 0.0100 0.988 0.0175 -2U8 C15 H16 SINGLE n 1.089 0.0100 0.985 0.0196 -2U8 C16 H17 SINGLE n 1.089 0.0100 0.980 0.0187 -2U8 C16 H18 SINGLE n 1.089 0.0100 0.980 0.0187 -2U8 C17 H19 SINGLE n 1.089 0.0100 0.992 0.0108 -2U8 C17 H20 SINGLE n 1.089 0.0100 0.992 0.0108 -2U8 C19 H21 SINGLE n 1.089 0.0100 0.970 0.0175 -2U8 C19 H22 SINGLE n 1.089 0.0100 0.970 0.0175 -2U8 C19 H23 SINGLE n 1.089 0.0100 0.970 0.0175 +2U8 C7 C8 SINGLE n 1.506 0.0100 1.506 0.0100 +2U8 C6 C7 DOUBLE y 1.387 0.0100 1.387 0.0100 +2U8 C3 C7 SINGLE y 1.388 0.0100 1.388 0.0100 +2U8 C5 C6 SINGLE y 1.383 0.0130 1.383 0.0130 +2U8 C1 C3 DOUBLE y 1.395 0.0100 1.395 0.0100 +2U8 C2 C5 DOUBLE y 1.380 0.0112 1.380 0.0112 +2U8 C1 C2 SINGLE y 1.392 0.0100 1.392 0.0100 +2U8 C1 C4 SINGLE n 1.439 0.0105 1.439 0.0105 +2U8 C4 C9 TRIPLE n 1.195 0.0153 1.195 0.0153 +2U8 C11 C12 SINGLE n 1.518 0.0100 1.518 0.0100 +2U8 C12 C13 SINGLE n 1.531 0.0179 1.531 0.0179 +2U8 C9 C10 SINGLE n 1.476 0.0100 1.476 0.0100 +2U8 C10 C11 SINGLE n 1.532 0.0100 1.532 0.0100 +2U8 C13 C14 SINGLE n 1.524 0.0100 1.524 0.0100 +2U8 O1 C10 SINGLE n 1.432 0.0100 1.432 0.0100 +2U8 C10 C15 SINGLE n 1.528 0.0145 1.528 0.0145 +2U8 C14 C15 SINGLE n 1.534 0.0100 1.534 0.0100 +2U8 N1 C14 SINGLE n 1.472 0.0100 1.472 0.0100 +2U8 C15 C16 SINGLE n 1.533 0.0100 1.533 0.0100 +2U8 O2 C18 DOUBLE n 1.209 0.0120 1.209 0.0120 +2U8 N1 C18 SINGLE n 1.343 0.0100 1.343 0.0100 +2U8 N1 C17 SINGLE n 1.478 0.0100 1.478 0.0100 +2U8 C16 C17 SINGLE n 1.526 0.0100 1.526 0.0100 +2U8 O3 C18 SINGLE n 1.329 0.0100 1.329 0.0100 +2U8 O3 C19 SINGLE n 1.447 0.0100 1.447 0.0100 +2U8 O1 H1 SINGLE n 0.972 0.0180 0.846 0.0200 +2U8 C2 H2 SINGLE n 1.085 0.0150 0.943 0.0163 +2U8 C3 H3 SINGLE n 1.085 0.0150 0.945 0.0132 +2U8 C5 H4 SINGLE n 1.085 0.0150 0.938 0.0100 +2U8 C6 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +2U8 C8 H6 SINGLE n 1.092 0.0100 0.972 0.0144 +2U8 C8 H7 SINGLE n 1.092 0.0100 0.972 0.0144 +2U8 C8 H8 SINGLE n 1.092 0.0100 0.972 0.0144 +2U8 C11 H9 SINGLE n 1.092 0.0100 0.984 0.0200 +2U8 C11 H10 SINGLE n 1.092 0.0100 0.984 0.0200 +2U8 C12 H11 SINGLE n 1.092 0.0100 0.981 0.0192 +2U8 C12 H12 SINGLE n 1.092 0.0100 0.981 0.0192 +2U8 C13 H13 SINGLE n 1.092 0.0100 0.985 0.0100 +2U8 C13 H14 SINGLE n 1.092 0.0100 0.985 0.0100 +2U8 C14 H15 SINGLE n 1.092 0.0100 0.993 0.0100 +2U8 C15 H16 SINGLE n 1.092 0.0100 0.987 0.0185 +2U8 C16 H17 SINGLE n 1.092 0.0100 0.979 0.0145 +2U8 C16 H18 SINGLE n 1.092 0.0100 0.979 0.0145 +2U8 C17 H19 SINGLE n 1.092 0.0100 0.989 0.0114 +2U8 C17 H20 SINGLE n 1.092 0.0100 0.989 0.0114 +2U8 C19 H21 SINGLE n 1.092 0.0100 0.971 0.0163 +2U8 C19 H22 SINGLE n 1.092 0.0100 0.971 0.0163 +2U8 C19 H23 SINGLE n 1.092 0.0100 0.971 0.0163 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -132,94 +184,95 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2U8 C3 C1 C2 118.973 1.50 -2U8 C3 C1 C4 120.494 1.50 -2U8 C2 C1 C4 120.533 1.50 -2U8 C14 N1 C18 126.807 3.00 -2U8 C14 N1 C17 110.009 1.50 -2U8 C18 N1 C17 123.184 2.55 -2U8 C10 O1 H1 109.021 3.00 -2U8 C5 C2 C1 120.231 1.50 -2U8 C5 C2 H2 119.856 1.50 -2U8 C1 C2 H2 119.913 1.50 -2U8 C7 C3 C1 121.533 1.50 -2U8 C7 C3 H3 118.910 1.50 -2U8 C1 C3 H3 119.567 1.50 -2U8 C18 O3 C19 115.112 1.50 -2U8 C1 C4 C9 177.856 1.50 -2U8 C6 C5 C2 120.158 1.50 -2U8 C6 C5 H4 119.921 1.50 -2U8 C2 C5 H4 119.921 1.50 -2U8 C7 C6 C5 121.206 1.50 -2U8 C7 C6 H5 119.244 1.50 -2U8 C5 C6 H5 119.551 1.50 -2U8 C8 C7 C6 121.072 1.50 -2U8 C8 C7 C3 121.038 1.50 -2U8 C6 C7 C3 117.890 1.50 -2U8 C7 C8 H6 109.567 1.50 -2U8 C7 C8 H7 109.567 1.50 -2U8 C7 C8 H8 109.567 1.50 -2U8 H6 C8 H7 109.348 1.50 -2U8 H6 C8 H8 109.348 1.50 -2U8 H7 C8 H8 109.348 1.50 -2U8 C4 C9 C10 176.950 1.93 -2U8 C9 C10 C11 110.386 1.50 -2U8 C9 C10 O1 110.081 1.50 -2U8 C9 C10 C15 110.947 1.50 -2U8 C11 C10 O1 108.722 2.07 -2U8 C11 C10 C15 111.476 2.14 -2U8 O1 C10 C15 109.614 2.70 -2U8 C12 C11 C10 111.697 1.50 -2U8 C12 C11 H9 109.388 1.50 -2U8 C12 C11 H10 109.388 1.50 -2U8 C10 C11 H9 108.868 1.50 -2U8 C10 C11 H10 108.868 1.50 -2U8 H9 C11 H10 108.019 1.50 -2U8 C11 C12 C13 111.293 1.50 -2U8 C11 C12 H11 109.388 1.50 -2U8 C11 C12 H12 109.388 1.50 -2U8 C13 C12 H11 109.134 1.50 -2U8 C13 C12 H12 109.134 1.50 -2U8 H11 C12 H12 107.912 1.50 -2U8 C12 C13 C14 108.169 2.11 -2U8 C12 C13 H13 109.922 1.50 -2U8 C12 C13 H14 109.922 1.50 -2U8 C14 C13 H13 109.490 1.50 -2U8 C14 C13 H14 109.490 1.50 -2U8 H13 C13 H14 108.781 1.50 -2U8 C13 C14 C15 112.103 1.50 -2U8 C13 C14 N1 110.877 1.50 -2U8 C13 C14 H15 109.546 1.50 -2U8 C15 C14 N1 101.518 1.50 -2U8 C15 C14 H15 109.532 1.50 -2U8 N1 C14 H15 109.899 1.50 -2U8 C10 C15 C14 111.036 2.95 -2U8 C10 C15 C16 114.678 3.00 -2U8 C10 C15 H16 109.016 2.07 -2U8 C14 C15 C16 102.810 1.50 -2U8 C14 C15 H16 108.268 1.50 -2U8 C16 C15 H16 108.514 1.92 -2U8 C15 C16 C17 102.983 1.50 -2U8 C15 C16 H17 110.873 1.50 -2U8 C15 C16 H18 110.873 1.50 -2U8 C17 C16 H17 111.155 1.50 -2U8 C17 C16 H18 111.155 1.50 -2U8 H17 C16 H18 108.735 1.77 -2U8 N1 C17 C16 103.352 1.50 -2U8 N1 C17 H19 110.518 1.74 -2U8 N1 C17 H20 110.518 1.74 -2U8 C16 C17 H19 111.745 1.50 -2U8 C16 C17 H20 111.745 1.50 -2U8 H19 C17 H20 108.643 1.50 -2U8 O2 C18 N1 123.291 1.50 -2U8 O2 C18 O3 126.030 1.50 -2U8 N1 C18 O3 110.679 1.50 -2U8 O3 C19 H21 109.192 1.50 -2U8 O3 C19 H22 109.192 1.50 -2U8 O3 C19 H23 109.192 1.50 -2U8 H21 C19 H22 109.532 1.53 -2U8 H21 C19 H23 109.532 1.53 -2U8 H22 C19 H23 109.532 1.53 +2U8 C3 C1 C2 119.331 1.50 +2U8 C3 C1 C4 120.024 2.12 +2U8 C2 C1 C4 120.646 2.07 +2U8 C14 N1 C18 124.936 3.00 +2U8 C14 N1 C17 112.441 1.50 +2U8 C18 N1 C17 122.623 3.00 +2U8 C10 O1 H1 110.096 3.00 +2U8 C5 C2 C1 120.119 1.50 +2U8 C5 C2 H2 119.920 1.50 +2U8 C1 C2 H2 119.961 1.50 +2U8 C7 C3 C1 121.178 1.50 +2U8 C7 C3 H3 119.061 1.50 +2U8 C1 C3 H3 119.761 1.50 +2U8 C18 O3 C19 115.168 1.50 +2U8 C1 C4 C9 180.000 3.00 +2U8 C6 C5 C2 120.217 1.50 +2U8 C6 C5 H4 119.890 1.50 +2U8 C2 C5 H4 119.890 1.50 +2U8 C7 C6 C5 121.237 1.55 +2U8 C7 C6 H5 119.233 1.50 +2U8 C5 C6 H5 119.531 1.50 +2U8 C8 C7 C6 121.055 1.75 +2U8 C8 C7 C3 121.022 1.50 +2U8 C6 C7 C3 117.923 1.50 +2U8 C7 C8 H6 109.565 1.50 +2U8 C7 C8 H7 109.565 1.50 +2U8 C7 C8 H8 109.565 1.50 +2U8 H6 C8 H7 109.334 1.91 +2U8 H6 C8 H8 109.334 1.91 +2U8 H7 C8 H8 109.334 1.91 +2U8 C4 C9 C10 180.000 3.00 +2U8 C9 C10 C11 110.160 1.50 +2U8 C9 C10 O1 109.852 1.94 +2U8 C9 C10 C15 110.041 2.82 +2U8 C11 C10 O1 108.567 3.00 +2U8 C11 C10 C15 111.389 3.00 +2U8 O1 C10 C15 109.626 3.00 +2U8 C12 C11 C10 111.679 1.50 +2U8 C12 C11 H9 109.375 1.50 +2U8 C12 C11 H10 109.375 1.50 +2U8 C10 C11 H9 108.966 1.50 +2U8 C10 C11 H10 108.966 1.50 +2U8 H9 C11 H10 108.185 1.50 +2U8 C11 C12 C13 111.385 1.60 +2U8 C11 C12 H11 109.375 1.50 +2U8 C11 C12 H12 109.375 1.50 +2U8 C13 C12 H11 109.214 1.50 +2U8 C13 C12 H12 109.214 1.50 +2U8 H11 C12 H12 107.897 1.74 +2U8 C12 C13 C14 111.075 1.50 +2U8 C12 C13 H13 109.999 1.50 +2U8 C12 C13 H14 109.999 1.50 +2U8 C14 C13 H13 109.601 1.50 +2U8 C14 C13 H14 109.601 1.50 +2U8 H13 C13 H14 108.401 2.44 +2U8 C13 C14 C15 112.763 2.29 +2U8 C13 C14 N1 114.089 3.00 +2U8 C13 C14 H15 109.457 1.50 +2U8 C15 C14 N1 101.525 1.50 +2U8 C15 C14 H15 109.485 1.50 +2U8 N1 C14 H15 109.394 1.50 +2U8 C10 C15 C14 111.083 3.00 +2U8 C10 C15 C16 114.648 3.00 +2U8 C10 C15 H16 108.981 3.00 +2U8 C14 C15 C16 102.863 1.50 +2U8 C14 C15 H16 108.201 1.52 +2U8 C16 C15 H16 108.346 3.00 +2U8 C15 C16 C17 102.888 1.50 +2U8 C15 C16 H17 110.916 1.50 +2U8 C15 C16 H18 110.916 1.50 +2U8 C17 C16 H17 111.084 1.50 +2U8 C17 C16 H18 111.084 1.50 +2U8 H17 C16 H18 108.764 2.55 +2U8 N1 C17 C16 103.424 1.50 +2U8 N1 C17 H19 111.121 1.50 +2U8 N1 C17 H20 111.121 1.50 +2U8 C16 C17 H19 111.490 1.50 +2U8 C16 C17 H20 111.490 1.50 +2U8 H19 C17 H20 108.688 1.50 +2U8 O2 C18 N1 124.267 1.50 +2U8 O2 C18 O3 125.645 2.28 +2U8 N1 C18 O3 110.089 1.50 +2U8 O3 C19 H21 109.252 1.73 +2U8 O3 C19 H22 109.252 1.73 +2U8 O3 C19 H23 109.252 1.73 +2U8 H21 C19 H22 109.526 2.98 +2U8 H21 C19 H23 109.526 2.98 +2U8 H22 C19 H23 109.526 2.98 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -230,29 +283,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2U8 const_23 C4 C1 C2 C5 180.000 10.0 2 -2U8 const_sp2_sp2_3 C4 C1 C3 C7 180.000 5.0 2 -2U8 other_tor_1 C9 C4 C1 C3 90.000 10.0 1 -2U8 sp2_sp3_7 C6 C7 C8 H6 150.000 10.0 6 -2U8 sp3_sp3_4 C9 C10 C11 C12 -60.000 10.0 3 -2U8 sp3_sp3_70 C9 C10 C15 C14 60.000 10.0 3 -2U8 sp3_sp3_10 C10 C11 C12 C13 -60.000 10.0 3 -2U8 sp3_sp3_19 C11 C12 C13 C14 60.000 10.0 3 -2U8 sp3_sp3_28 C12 C13 C14 C15 -60.000 10.0 3 -2U8 sp3_sp3_37 C13 C14 C15 C10 60.000 10.0 3 -2U8 sp3_sp3_49 C10 C15 C16 C17 -60.000 10.0 3 -2U8 sp3_sp3_55 C15 C16 C17 N1 -60.000 10.0 3 -2U8 sp2_sp3_5 C18 N1 C14 C13 -60.000 10.0 6 -2U8 sp2_sp3_16 C18 N1 C17 C16 180.000 10.0 6 -2U8 sp2_sp2_3 O2 C18 N1 C14 0.000 5.0 2 -2U8 sp3_sp3_64 C9 C10 O1 H1 180.000 10.0 3 -2U8 const_17 C1 C2 C5 C6 0.000 10.0 2 -2U8 const_sp2_sp2_6 C1 C3 C7 C8 180.000 5.0 2 -2U8 sp2_sp2_5 O2 C18 O3 C19 180.000 5.0 2 -2U8 sp3_sp3_77 H21 C19 O3 C18 -60.000 10.0 3 -2U8 other_tor_3 C1 C4 C9 C10 180.000 10.0 1 -2U8 const_13 C2 C5 C6 C7 0.000 10.0 2 -2U8 const_10 C5 C6 C7 C8 180.000 10.0 2 +2U8 const_0 C4 C1 C2 C5 180.000 0.0 1 +2U8 const_1 C4 C1 C3 C7 180.000 0.0 1 +2U8 sp2_sp3_1 C6 C7 C8 H6 150.000 20.0 6 +2U8 sp3_sp3_1 C9 C10 C11 C12 -60.000 10.0 3 +2U8 sp3_sp3_2 C9 C10 C15 C14 60.000 10.0 3 +2U8 sp3_sp3_3 C10 C11 C12 C13 -60.000 10.0 3 +2U8 sp3_sp3_4 C11 C12 C13 C14 60.000 10.0 3 +2U8 sp3_sp3_5 C12 C13 C14 C15 -60.000 10.0 3 +2U8 sp3_sp3_6 C13 C14 C15 C10 60.000 10.0 3 +2U8 sp3_sp3_7 C10 C15 C16 C17 -60.000 10.0 3 +2U8 sp3_sp3_8 C15 C16 C17 N1 -60.000 10.0 3 +2U8 sp2_sp3_2 C18 N1 C14 C13 -60.000 20.0 6 +2U8 sp2_sp3_3 C18 N1 C17 C16 180.000 20.0 6 +2U8 sp2_sp2_1 O2 C18 N1 C14 0.000 5.0 2 +2U8 sp3_sp3_9 C9 C10 O1 H1 180.000 10.0 3 +2U8 const_2 C1 C2 C5 C6 0.000 0.0 1 +2U8 const_3 C1 C3 C7 C8 180.000 0.0 1 +2U8 sp2_sp2_2 O2 C18 O3 C19 180.000 5.0 2 +2U8 sp2_sp3_4 H21 C19 O3 C18 -60.000 20.0 3 +2U8 const_4 C2 C5 C6 C7 0.000 0.0 1 +2U8 const_5 C5 C6 C7 C8 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -261,53 +313,79 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -2U8 chir_1 C10 O1 C9 C15 positive -2U8 chir_2 C14 N1 C15 C13 negative -2U8 chir_3 C15 C10 C14 C16 negative +2U8 chir_1 C10 O1 C9 C15 positive +2U8 chir_2 C14 N1 C15 C13 negative +2U8 chir_3 C15 C10 C14 C16 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2U8 plan-1 C1 0.020 -2U8 plan-1 C2 0.020 -2U8 plan-1 C3 0.020 -2U8 plan-1 C4 0.020 -2U8 plan-1 C5 0.020 -2U8 plan-1 C6 0.020 -2U8 plan-1 C7 0.020 -2U8 plan-1 C8 0.020 -2U8 plan-1 H2 0.020 -2U8 plan-1 H3 0.020 -2U8 plan-1 H4 0.020 -2U8 plan-1 H5 0.020 -2U8 plan-2 C14 0.020 -2U8 plan-2 C17 0.020 -2U8 plan-2 C18 0.020 -2U8 plan-2 N1 0.020 -2U8 plan-3 C18 0.020 -2U8 plan-3 N1 0.020 -2U8 plan-3 O2 0.020 -2U8 plan-3 O3 0.020 +2U8 plan-1 C1 0.020 +2U8 plan-1 C2 0.020 +2U8 plan-1 C3 0.020 +2U8 plan-1 C4 0.020 +2U8 plan-1 C5 0.020 +2U8 plan-1 C6 0.020 +2U8 plan-1 C7 0.020 +2U8 plan-1 C8 0.020 +2U8 plan-1 H2 0.020 +2U8 plan-1 H3 0.020 +2U8 plan-1 H4 0.020 +2U8 plan-1 H5 0.020 +2U8 plan-2 C14 0.020 +2U8 plan-2 C17 0.020 +2U8 plan-2 C18 0.020 +2U8 plan-2 N1 0.020 +2U8 plan-3 C18 0.020 +2U8 plan-3 N1 0.020 +2U8 plan-3 O2 0.020 +2U8 plan-3 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2U8 ring-1 C1 YES +2U8 ring-1 C2 YES +2U8 ring-1 C3 YES +2U8 ring-1 C5 YES +2U8 ring-1 C6 YES +2U8 ring-1 C7 YES +2U8 ring-2 C10 NO +2U8 ring-2 C11 NO +2U8 ring-2 C12 NO +2U8 ring-2 C13 NO +2U8 ring-2 C14 NO +2U8 ring-2 C15 NO +2U8 ring-3 N1 NO +2U8 ring-3 C14 NO +2U8 ring-3 C15 NO +2U8 ring-3 C16 NO +2U8 ring-3 C17 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2U8 SMILES ACDLabs 12.01 O=C(OC)N3C2CCCC(O)(C#Cc1cccc(c1)C)C2CC3 -2U8 InChI InChI 1.03 InChI=1S/C19H23NO3/c1-14-5-3-6-15(13-14)8-11-19(22)10-4-7-17-16(19)9-12-20(17)18(21)23-2/h3,5-6,13,16-17,22H,4,7,9-10,12H2,1-2H3/t16-,17-,19-/m1/s1 -2U8 InChIKey InChI 1.03 ZFPZEYHRWGMJCV-ZHALLVOQSA-N -2U8 SMILES_CANONICAL CACTVS 3.385 COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc3cccc(C)c3 -2U8 SMILES CACTVS 3.385 COC(=O)N1CC[CH]2[CH]1CCC[C]2(O)C#Cc3cccc(C)c3 -2U8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 Cc1cccc(c1)C#C[C@@]2(CCC[C@@H]3[C@H]2CCN3C(=O)OC)O -2U8 SMILES "OpenEye OEToolkits" 1.7.6 Cc1cccc(c1)C#CC2(CCCC3C2CCN3C(=O)OC)O +2U8 SMILES ACDLabs 12.01 "O=C(OC)N3C2CCCC(O)(C#Cc1cccc(c1)C)C2CC3" +2U8 InChI InChI 1.03 "InChI=1S/C19H23NO3/c1-14-5-3-6-15(13-14)8-11-19(22)10-4-7-17-16(19)9-12-20(17)18(21)23-2/h3,5-6,13,16-17,22H,4,7,9-10,12H2,1-2H3/t16-,17-,19-/m1/s1" +2U8 InChIKey InChI 1.03 ZFPZEYHRWGMJCV-ZHALLVOQSA-N +2U8 SMILES_CANONICAL CACTVS 3.385 "COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc3cccc(C)c3" +2U8 SMILES CACTVS 3.385 "COC(=O)N1CC[CH]2[CH]1CCC[C]2(O)C#Cc3cccc(C)c3" +2U8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cccc(c1)C#C[C@@]2(CCC[C@@H]3[C@H]2CCN3C(=O)OC)O" +2U8 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cccc(c1)C#CC2(CCCC3C2CCN3C(=O)OC)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2U8 acedrg 243 "dictionary generator" -2U8 acedrg_database 11 "data source" -2U8 rdkit 2017.03.2 "Chemoinformatics tool" -2U8 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2U8 acedrg 326 "dictionary generator" +2U8 acedrg_database 12 "data source" +2U8 rdkit 2023.03.3 "Chemoinformatics tool" +2U8 servalcat 0.4.120 'optimization tool' diff --git a/2/2VK.cif b/2/2VK.cif index 59501d7db..3ac5f2eb5 100644 --- a/2/2VK.cif +++ b/2/2VK.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,162 +7,234 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2VK 2VK 4-(3-{4-[(S)-cyclopentyl(hydroxy)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile NON-POLYMER 65 31 . -# +2VK 2VK "4-(3-{4-[(S)-cyclopentyl(hydroxy)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile" NON-POLYMER 65 31 . + data_comp_2VK -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2VK CAK C CR16 0 10.744 18.652 13.926 -2VK CAI C CR16 0 10.193 19.612 14.756 -2VK CAY C CR6 0 8.985 20.224 14.414 -2VK CAC C CSP 0 8.412 21.224 15.279 -2VK NAA N NSP 0 7.951 22.004 15.987 -2VK CAJ C CR16 0 8.333 19.866 13.233 -2VK CAL C CR16 0 8.882 18.907 12.402 -2VK CAZ C CR6 0 10.089 18.296 12.748 -2VK OAX O O2 0 10.644 17.344 11.933 -2VK CAP C CH2 0 9.912 16.133 11.701 -2VK CAO C CH2 0 10.858 15.149 11.049 -2VK CAU C CH2 0 11.678 14.368 12.066 -2VK NBD N NT 0 12.643 13.419 11.481 -2VK CAW C CH2 0 13.722 13.101 12.427 -2VK CAT C CH2 0 14.764 12.191 11.800 -2VK CAV C CH2 0 11.979 12.181 11.047 -2VK CAS C CH2 0 12.954 11.249 10.351 -2VK CBC C CH1 0 14.145 10.888 11.259 -2VK CBE C CT 0 15.183 9.934 10.587 -2VK CBB C CH1 0 16.364 9.584 11.526 -2VK CAQ C CH2 0 17.351 8.460 11.082 -2VK CAM C CH2 0 18.174 8.159 12.327 -2VK CAN C CH2 0 17.273 8.446 13.504 -2VK CAR C CH2 0 15.998 9.085 12.953 -2VK OAB O OH1 0 15.858 10.675 9.563 -2VK CBA C CR6 0 14.548 8.662 9.989 -2VK CAG C CR16 0 13.602 7.929 10.704 -2VK CAE C CR16 0 13.031 6.778 10.175 -2VK CAD C CR16 0 13.404 6.330 8.927 -2VK CAF C CR16 0 14.344 7.031 8.205 -2VK CAH C CR16 0 14.916 8.182 8.732 -2VK H1 H H 0 11.562 18.238 14.160 -2VK H2 H H 0 10.642 19.847 15.553 -2VK H3 H H 0 7.515 20.276 12.994 -2VK H4 H H 0 8.439 18.666 11.604 -2VK H5 H H 0 9.147 16.309 11.114 -2VK H6 H H 0 9.578 15.771 12.548 -2VK H7 H H 0 11.466 15.632 10.447 -2VK H8 H H 0 10.338 14.522 10.501 -2VK H9 H H 0 11.067 13.877 12.650 -2VK H10 H H 0 12.161 15.009 12.623 -2VK H12 H H 0 14.151 13.924 12.718 -2VK H13 H H 0 13.342 12.667 13.211 -2VK H14 H H 0 15.439 11.981 12.475 -2VK H15 H H 0 15.206 12.672 11.073 -2VK H16 H H 0 11.252 12.398 10.438 -2VK H17 H H 0 11.599 11.732 11.821 -2VK H18 H H 0 13.281 11.682 9.538 -2VK H19 H H 0 12.476 10.438 10.088 -2VK H20 H H 0 13.769 10.411 12.042 -2VK H21 H H 0 16.913 10.404 11.642 -2VK H22 H H 0 16.869 7.654 10.788 -2VK H23 H H 0 17.927 8.774 10.348 -2VK H24 H H 0 18.973 8.728 12.358 -2VK H25 H H 0 18.460 7.219 12.332 -2VK H26 H H 0 17.717 9.055 14.133 -2VK H27 H H 0 17.059 7.614 13.981 -2VK H28 H H 0 15.269 8.426 12.916 -2VK H29 H H 0 15.715 9.840 13.520 -2VK H30 H H 0 15.342 10.919 8.938 -2VK H31 H H 0 13.335 8.221 11.559 -2VK H32 H H 0 12.387 6.301 10.674 -2VK H33 H H 0 13.016 5.547 8.569 -2VK H34 H H 0 14.602 6.727 7.349 -2VK H35 H H 0 15.558 8.648 8.222 +2VK CAK CAK C CR16 0 10.772 19.102 13.825 +2VK CAI CAI C CR16 0 10.231 20.149 14.544 +2VK CAY CAY C CR6 0 8.868 20.408 14.481 +2VK CAC CAC C CSP 0 8.304 21.500 15.230 +2VK NAA NAA N NSP 0 7.855 22.367 15.825 +2VK CAJ CAJ C CR16 0 8.053 19.608 13.691 +2VK CAL CAL C CR16 0 8.593 18.562 12.970 +2VK CAZ CAZ C CR6 0 9.962 18.299 13.036 +2VK OAX OAX O O 0 10.685 17.311 12.395 +2VK CAP CAP C CH2 0 10.066 16.380 11.478 +2VK CAO CAO C CH2 0 11.151 15.447 10.983 +2VK CAU CAU C CH2 0 11.511 14.329 11.957 +2VK NBD NBD N N30 0 12.566 13.389 11.421 +2VK CAW CAW C CH2 0 13.610 13.064 12.441 +2VK CAT CAT C CH2 0 14.699 12.157 11.880 +2VK CAV CAV C CH2 0 11.979 12.158 10.804 +2VK CAS CAS C CH2 0 13.048 11.242 10.218 +2VK CBC CBC C CH1 0 14.149 10.856 11.238 +2VK CBE CBE C CT 0 15.239 9.869 10.652 +2VK CBB CBB C CH1 0 16.464 9.477 11.592 +2VK CAQ CAQ C CH2 0 17.518 8.472 11.034 +2VK CAM CAM C CH2 0 18.326 8.032 12.251 +2VK CAN CAN C CH2 0 17.395 8.122 13.441 +2VK CAR CAR C CH2 0 16.142 8.874 12.993 +2VK OAB OAB O OH1 0 15.890 10.570 9.566 +2VK CBA CBA C CR6 0 14.602 8.589 10.019 +2VK CAG CAG C CR16 0 13.722 7.749 10.720 +2VK CAE CAE C CR16 0 13.166 6.623 10.134 +2VK CAD CAD C CR16 0 13.458 6.302 8.835 +2VK CAF CAF C CR16 0 14.306 7.100 8.114 +2VK CAH CAH C CR16 0 14.866 8.231 8.687 +2VK H1 H1 H H 0 11.698 18.931 13.872 +2VK H2 H2 H H 0 10.792 20.685 15.077 +2VK H3 H3 H H 0 7.128 19.777 13.642 +2VK H4 H4 H H 0 8.027 18.027 12.440 +2VK H5 H5 H H 0 9.352 15.878 11.935 +2VK H6 H6 H H 0 9.666 16.870 10.725 +2VK H7 H7 H H 0 11.958 15.974 10.793 +2VK H8 H8 H H 0 10.857 15.047 10.136 +2VK H9 H9 H H 0 10.702 13.820 12.172 +2VK H10 H10 H H 0 11.829 14.734 12.790 +2VK H12 H12 H H 0 13.191 12.630 13.208 +2VK H13 H13 H H 0 14.021 13.891 12.753 +2VK H14 H14 H H 0 15.212 12.658 11.208 +2VK H15 H15 H H 0 15.313 11.926 12.611 +2VK H16 H16 H H 0 11.468 11.669 11.477 +2VK H17 H17 H H 0 11.363 12.419 10.095 +2VK H18 H18 H H 0 13.461 11.690 9.447 +2VK H19 H19 H H 0 12.608 10.428 9.888 +2VK H20 H20 H H 0 13.690 10.366 11.966 +2VK H21 H21 H H 0 16.955 10.321 11.759 +2VK H22 H22 H H 0 18.094 8.909 10.372 +2VK H23 H23 H H 0 17.085 7.699 10.615 +2VK H24 H24 H H 0 19.104 8.620 12.379 +2VK H25 H25 H H 0 18.650 7.111 12.136 +2VK H26 H26 H H 0 17.834 8.597 14.181 +2VK H27 H27 H H 0 17.159 7.221 13.756 +2VK H28 H28 H H 0 15.379 8.265 12.945 +2VK H29 H29 H H 0 15.926 9.589 13.629 +2VK H30 H30 H H 0 16.373 11.239 9.751 +2VK H31 H31 H H 0 13.508 7.950 11.616 +2VK H32 H32 H H 0 12.582 6.075 10.634 +2VK H33 H33 H H 0 13.077 5.535 8.439 +2VK H34 H34 H H 0 14.509 6.880 7.218 +2VK H35 H35 H H 0 15.451 8.758 8.170 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2VK CAK C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +2VK CAI C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +2VK CAY C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +2VK CAC C(C[6a]C[6a]2)(N) +2VK NAA N(CC[6a]) +2VK CAJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +2VK CAL C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +2VK CAZ C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +2VK OAX O(C[6a]C[6a]2)(CCHH) +2VK CAP C(OC[6a])(CCHH)(H)2 +2VK CAO C(CN[6]HH)(CHHO)(H)2 +2VK CAU C(N[6]C[6]2)(CCHH)(H)2 +2VK NBD N[6](C[6]C[6]HH)2(CCHH){1|C<4>,4|H<1>} +2VK CAW C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{2|C<4>,3|H<1>} +2VK CAT C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +2VK CAV C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{2|C<4>,3|H<1>} +2VK CAS C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +2VK CBC C[6](CC[6a]C[5]O)(C[6]C[6]HH)2(H){1|N<3>,4|H<1>} +2VK CBE C(C[6a]C[6a]2)(C[5]C[5]2H)(C[6]C[6]2H)(OH) +2VK CBB C[5](CC[6a]C[6]O)(C[5]C[5]HH)2(H){4|H<1>} +2VK CAQ C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>} +2VK CAM C[5](C[5]C[5]HH)2(H)2{1|C<4>,3|H<1>} +2VK CAN C[5](C[5]C[5]HH)2(H)2{1|C<4>,3|H<1>} +2VK CAR C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>} +2VK OAB O(CC[6a]C[5]C[6])(H) +2VK CBA C[6a](C[6a]C[6a]H)2(CC[5]C[6]O){1|C<3>,2|H<1>} +2VK CAG C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +2VK CAE C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +2VK CAD C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +2VK CAF C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +2VK CAH C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +2VK H1 H(C[6a]C[6a]2) +2VK H2 H(C[6a]C[6a]2) +2VK H3 H(C[6a]C[6a]2) +2VK H4 H(C[6a]C[6a]2) +2VK H5 H(CCHO) +2VK H6 H(CCHO) +2VK H7 H(CCCH) +2VK H8 H(CCCH) +2VK H9 H(CN[6]CH) +2VK H10 H(CN[6]CH) +2VK H12 H(C[6]C[6]N[6]H) +2VK H13 H(C[6]C[6]N[6]H) +2VK H14 H(C[6]C[6]2H) +2VK H15 H(C[6]C[6]2H) +2VK H16 H(C[6]C[6]N[6]H) +2VK H17 H(C[6]C[6]N[6]H) +2VK H18 H(C[6]C[6]2H) +2VK H19 H(C[6]C[6]2H) +2VK H20 H(C[6]C[6]2C) +2VK H21 H(C[5]C[5]2C) +2VK H22 H(C[5]C[5]2H) +2VK H23 H(C[5]C[5]2H) +2VK H24 H(C[5]C[5]2H) +2VK H25 H(C[5]C[5]2H) +2VK H26 H(C[5]C[5]2H) +2VK H27 H(C[5]C[5]2H) +2VK H28 H(C[5]C[5]2H) +2VK H29 H(C[5]C[5]2H) +2VK H30 H(OC) +2VK H31 H(C[6a]C[6a]2) +2VK H32 H(C[6a]C[6a]2) +2VK H33 H(C[6a]C[6a]2) +2VK H34 H(C[6a]C[6a]2) +2VK H35 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2VK CAD CAF DOUBLE y 1.374 0.0127 1.374 0.0127 -2VK CAF CAH SINGLE y 1.386 0.0100 1.386 0.0100 -2VK CAE CAD SINGLE y 1.374 0.0127 1.374 0.0127 -2VK CBA CAH DOUBLE y 1.385 0.0108 1.385 0.0108 -2VK CBE OAB SINGLE n 1.427 0.0139 1.427 0.0139 -2VK CAG CAE DOUBLE y 1.386 0.0100 1.386 0.0100 -2VK CBA CAG SINGLE y 1.385 0.0108 1.385 0.0108 -2VK CBE CBA SINGLE n 1.530 0.0100 1.530 0.0100 -2VK CAV CAS SINGLE n 1.517 0.0100 1.517 0.0100 -2VK CAS CBC SINGLE n 1.535 0.0100 1.535 0.0100 -2VK CBC CBE SINGLE n 1.532 0.0150 1.532 0.0150 -2VK CBE CBB SINGLE n 1.528 0.0144 1.528 0.0144 -2VK NBD CAV SINGLE n 1.462 0.0143 1.462 0.0143 -2VK CBB CAQ SINGLE n 1.554 0.0200 1.554 0.0200 -2VK CAQ CAM SINGLE n 1.523 0.0200 1.523 0.0200 -2VK CAT CBC SINGLE n 1.535 0.0100 1.535 0.0100 -2VK CAP CAO SINGLE n 1.512 0.0100 1.512 0.0100 -2VK CAO CAU SINGLE n 1.519 0.0160 1.519 0.0160 -2VK CAU NBD SINGLE n 1.470 0.0100 1.470 0.0100 -2VK NBD CAW SINGLE n 1.462 0.0143 1.462 0.0143 -2VK CBB CAR SINGLE n 1.554 0.0200 1.554 0.0200 -2VK CAW CAT SINGLE n 1.517 0.0100 1.517 0.0100 -2VK OAX CAP SINGLE n 1.432 0.0101 1.432 0.0101 -2VK CAM CAN SINGLE n 1.503 0.0200 1.503 0.0200 -2VK CAZ OAX SINGLE n 1.369 0.0106 1.369 0.0106 -2VK CAN CAR SINGLE n 1.523 0.0200 1.523 0.0200 -2VK CAL CAZ SINGLE y 1.386 0.0109 1.386 0.0109 -2VK CAK CAZ DOUBLE y 1.386 0.0109 1.386 0.0109 -2VK CAJ CAL DOUBLE y 1.379 0.0100 1.379 0.0100 -2VK CAK CAI SINGLE y 1.379 0.0100 1.379 0.0100 -2VK CAY CAJ SINGLE y 1.389 0.0100 1.389 0.0100 -2VK CAI CAY DOUBLE y 1.389 0.0100 1.389 0.0100 -2VK CAY CAC SINGLE n 1.441 0.0112 1.441 0.0112 -2VK CAC NAA TRIPLE n 1.149 0.0200 1.149 0.0200 -2VK CAK H1 SINGLE n 1.082 0.0130 0.942 0.0129 -2VK CAI H2 SINGLE n 1.082 0.0130 0.942 0.0184 -2VK CAJ H3 SINGLE n 1.082 0.0130 0.942 0.0184 -2VK CAL H4 SINGLE n 1.082 0.0130 0.942 0.0129 -2VK CAP H5 SINGLE n 1.089 0.0100 0.979 0.0131 -2VK CAP H6 SINGLE n 1.089 0.0100 0.979 0.0131 -2VK CAO H7 SINGLE n 1.089 0.0100 0.982 0.0148 -2VK CAO H8 SINGLE n 1.089 0.0100 0.982 0.0148 -2VK CAU H9 SINGLE n 1.089 0.0100 0.977 0.0152 -2VK CAU H10 SINGLE n 1.089 0.0100 0.977 0.0152 -2VK CAW H12 SINGLE n 1.089 0.0100 0.973 0.0129 -2VK CAW H13 SINGLE n 1.089 0.0100 0.973 0.0129 -2VK CAT H14 SINGLE n 1.089 0.0100 0.978 0.0101 -2VK CAT H15 SINGLE n 1.089 0.0100 0.978 0.0101 -2VK CAV H16 SINGLE n 1.089 0.0100 0.973 0.0129 -2VK CAV H17 SINGLE n 1.089 0.0100 0.973 0.0129 -2VK CAS H18 SINGLE n 1.089 0.0100 0.978 0.0101 -2VK CAS H19 SINGLE n 1.089 0.0100 0.978 0.0101 -2VK CBC H20 SINGLE n 1.089 0.0100 0.992 0.0136 -2VK CBB H21 SINGLE n 1.089 0.0100 0.994 0.0200 -2VK CAQ H22 SINGLE n 1.089 0.0100 0.985 0.0118 -2VK CAQ H23 SINGLE n 1.089 0.0100 0.985 0.0118 -2VK CAM H24 SINGLE n 1.089 0.0100 0.982 0.0145 -2VK CAM H25 SINGLE n 1.089 0.0100 0.982 0.0145 -2VK CAN H26 SINGLE n 1.089 0.0100 0.982 0.0145 -2VK CAN H27 SINGLE n 1.089 0.0100 0.982 0.0145 -2VK CAR H28 SINGLE n 1.089 0.0100 0.985 0.0118 -2VK CAR H29 SINGLE n 1.089 0.0100 0.985 0.0118 -2VK OAB H30 SINGLE n 0.970 0.0120 0.848 0.0200 -2VK CAG H31 SINGLE n 1.082 0.0130 0.944 0.0174 -2VK CAE H32 SINGLE n 1.082 0.0130 0.944 0.0175 -2VK CAD H33 SINGLE n 1.082 0.0130 0.944 0.0161 -2VK CAF H34 SINGLE n 1.082 0.0130 0.944 0.0175 -2VK CAH H35 SINGLE n 1.082 0.0130 0.944 0.0174 +2VK CAD CAF DOUBLE y 1.375 0.0155 1.375 0.0155 +2VK CAF CAH SINGLE y 1.386 0.0131 1.386 0.0131 +2VK CAE CAD SINGLE y 1.375 0.0155 1.375 0.0155 +2VK CBA CAH DOUBLE y 1.392 0.0122 1.392 0.0122 +2VK CBE OAB SINGLE n 1.427 0.0152 1.427 0.0152 +2VK CAG CAE DOUBLE y 1.386 0.0131 1.386 0.0131 +2VK CBA CAG SINGLE y 1.392 0.0122 1.392 0.0122 +2VK CBE CBA SINGLE n 1.533 0.0118 1.533 0.0118 +2VK CAV CAS SINGLE n 1.519 0.0100 1.519 0.0100 +2VK CAS CBC SINGLE n 1.531 0.0122 1.531 0.0122 +2VK CBC CBE SINGLE n 1.558 0.0100 1.558 0.0100 +2VK CBE CBB SINGLE n 1.527 0.0161 1.527 0.0161 +2VK NBD CAV SINGLE n 1.468 0.0148 1.468 0.0148 +2VK CBB CAQ SINGLE n 1.543 0.0174 1.543 0.0174 +2VK CAQ CAM SINGLE n 1.524 0.0200 1.524 0.0200 +2VK CAT CBC SINGLE n 1.531 0.0122 1.531 0.0122 +2VK CAP CAO SINGLE n 1.510 0.0108 1.510 0.0108 +2VK CAO CAU SINGLE n 1.521 0.0110 1.521 0.0110 +2VK CAU NBD SINGLE n 1.472 0.0176 1.472 0.0176 +2VK NBD CAW SINGLE n 1.468 0.0148 1.468 0.0148 +2VK CBB CAR SINGLE n 1.543 0.0174 1.543 0.0174 +2VK CAW CAT SINGLE n 1.519 0.0100 1.519 0.0100 +2VK OAX CAP SINGLE n 1.439 0.0123 1.439 0.0123 +2VK CAM CAN SINGLE n 1.510 0.0200 1.510 0.0200 +2VK CAZ OAX SINGLE n 1.372 0.0112 1.372 0.0112 +2VK CAN CAR SINGLE n 1.524 0.0200 1.524 0.0200 +2VK CAL CAZ SINGLE y 1.385 0.0121 1.385 0.0121 +2VK CAK CAZ DOUBLE y 1.385 0.0121 1.385 0.0121 +2VK CAJ CAL DOUBLE y 1.380 0.0100 1.380 0.0100 +2VK CAK CAI SINGLE y 1.380 0.0100 1.380 0.0100 +2VK CAY CAJ SINGLE y 1.390 0.0100 1.390 0.0100 +2VK CAI CAY DOUBLE y 1.390 0.0100 1.390 0.0100 +2VK CAY CAC SINGLE n 1.440 0.0107 1.440 0.0107 +2VK CAC NAA TRIPLE n 1.143 0.0104 1.143 0.0104 +2VK CAK H1 SINGLE n 1.085 0.0150 0.943 0.0166 +2VK CAI H2 SINGLE n 1.085 0.0150 0.942 0.0182 +2VK CAJ H3 SINGLE n 1.085 0.0150 0.942 0.0182 +2VK CAL H4 SINGLE n 1.085 0.0150 0.943 0.0166 +2VK CAP H5 SINGLE n 1.092 0.0100 0.983 0.0200 +2VK CAP H6 SINGLE n 1.092 0.0100 0.983 0.0200 +2VK CAO H7 SINGLE n 1.092 0.0100 0.982 0.0161 +2VK CAO H8 SINGLE n 1.092 0.0100 0.982 0.0161 +2VK CAU H9 SINGLE n 1.092 0.0100 0.978 0.0107 +2VK CAU H10 SINGLE n 1.092 0.0100 0.978 0.0107 +2VK CAW H12 SINGLE n 1.092 0.0100 0.973 0.0187 +2VK CAW H13 SINGLE n 1.092 0.0100 0.973 0.0187 +2VK CAT H14 SINGLE n 1.092 0.0100 0.983 0.0100 +2VK CAT H15 SINGLE n 1.092 0.0100 0.983 0.0100 +2VK CAV H16 SINGLE n 1.092 0.0100 0.973 0.0187 +2VK CAV H17 SINGLE n 1.092 0.0100 0.973 0.0187 +2VK CAS H18 SINGLE n 1.092 0.0100 0.983 0.0100 +2VK CAS H19 SINGLE n 1.092 0.0100 0.983 0.0100 +2VK CBC H20 SINGLE n 1.092 0.0100 0.990 0.0110 +2VK CBB H21 SINGLE n 1.092 0.0100 0.990 0.0164 +2VK CAQ H22 SINGLE n 1.092 0.0100 0.981 0.0138 +2VK CAQ H23 SINGLE n 1.092 0.0100 0.981 0.0138 +2VK CAM H24 SINGLE n 1.092 0.0100 0.983 0.0123 +2VK CAM H25 SINGLE n 1.092 0.0100 0.983 0.0123 +2VK CAN H26 SINGLE n 1.092 0.0100 0.983 0.0123 +2VK CAN H27 SINGLE n 1.092 0.0100 0.983 0.0123 +2VK CAR H28 SINGLE n 1.092 0.0100 0.981 0.0138 +2VK CAR H29 SINGLE n 1.092 0.0100 0.981 0.0138 +2VK OAB H30 SINGLE n 0.972 0.0180 0.840 0.0200 +2VK CAG H31 SINGLE n 1.085 0.0150 0.944 0.0143 +2VK CAE H32 SINGLE n 1.085 0.0150 0.944 0.0180 +2VK CAD H33 SINGLE n 1.085 0.0150 0.944 0.0170 +2VK CAF H34 SINGLE n 1.085 0.0150 0.944 0.0180 +2VK CAH H35 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -171,132 +242,133 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2VK CAZ CAK CAI 119.776 1.50 -2VK CAZ CAK H1 120.098 1.50 -2VK CAI CAK H1 120.135 1.50 -2VK CAK CAI CAY 120.226 1.50 -2VK CAK CAI H2 119.496 1.50 -2VK CAY CAI H2 120.278 1.50 -2VK CAJ CAY CAI 120.047 1.50 -2VK CAJ CAY CAC 119.981 1.50 -2VK CAI CAY CAC 119.981 1.50 -2VK CAY CAC NAA 177.968 1.50 -2VK CAL CAJ CAY 120.226 1.50 -2VK CAL CAJ H3 119.496 1.50 -2VK CAY CAJ H3 120.278 1.50 -2VK CAZ CAL CAJ 119.776 1.50 -2VK CAZ CAL H4 120.098 1.50 -2VK CAJ CAL H4 120.135 1.50 -2VK OAX CAZ CAL 120.040 3.00 -2VK OAX CAZ CAK 120.040 3.00 -2VK CAL CAZ CAK 119.919 1.50 -2VK CAP OAX CAZ 118.103 1.50 -2VK CAO CAP OAX 106.976 1.50 -2VK CAO CAP H5 110.133 1.50 -2VK CAO CAP H6 110.133 1.50 -2VK OAX CAP H5 109.943 1.50 -2VK OAX CAP H6 109.943 1.50 -2VK H5 CAP H6 108.474 1.50 -2VK CAP CAO CAU 112.643 1.89 -2VK CAP CAO H7 109.146 1.50 -2VK CAP CAO H8 109.146 1.50 -2VK CAU CAO H7 109.199 1.59 -2VK CAU CAO H8 109.199 1.59 -2VK H7 CAO H8 107.514 1.50 -2VK CAO CAU NBD 114.142 2.66 -2VK CAO CAU H9 109.033 1.50 -2VK CAO CAU H10 109.033 1.50 -2VK NBD CAU H9 108.728 1.50 -2VK NBD CAU H10 108.728 1.50 -2VK H9 CAU H10 107.831 1.50 -2VK CAV NBD CAU 110.653 1.50 -2VK CAV NBD CAW 109.788 1.50 -2VK CAU NBD CAW 110.653 1.50 -2VK NBD CAW CAT 111.082 1.50 -2VK NBD CAW H12 109.353 1.50 -2VK NBD CAW H13 109.353 1.50 -2VK CAT CAW H12 109.668 1.50 -2VK CAT CAW H13 109.668 1.50 -2VK H12 CAW H13 108.159 1.50 -2VK CBC CAT CAW 111.855 1.50 -2VK CBC CAT H14 109.378 1.50 -2VK CBC CAT H15 109.378 1.50 -2VK CAW CAT H14 109.101 1.50 -2VK CAW CAT H15 109.101 1.50 -2VK H14 CAT H15 107.890 1.50 -2VK CAS CAV NBD 111.082 1.50 -2VK CAS CAV H16 109.668 1.50 -2VK CAS CAV H17 109.668 1.50 -2VK NBD CAV H16 109.353 1.50 -2VK NBD CAV H17 109.353 1.50 -2VK H16 CAV H17 108.159 1.50 -2VK CAV CAS CBC 111.855 1.50 -2VK CAV CAS H18 109.101 1.50 -2VK CAV CAS H19 109.101 1.50 -2VK CBC CAS H18 109.378 1.50 -2VK CBC CAS H19 109.378 1.50 -2VK H18 CAS H19 107.890 1.50 -2VK CAS CBC CBE 111.163 2.25 -2VK CAS CBC CAT 110.154 1.50 -2VK CAS CBC H20 107.645 1.50 -2VK CBE CBC CAT 111.163 2.25 -2VK CBE CBC H20 107.642 1.65 -2VK CAT CBC H20 107.645 1.50 -2VK OAB CBE CBA 109.491 2.06 -2VK OAB CBE CBC 110.483 2.43 -2VK OAB CBE CBB 109.648 2.81 -2VK CBA CBE CBC 113.109 2.13 -2VK CBA CBE CBB 113.066 2.20 -2VK CBC CBE CBB 113.749 2.62 -2VK CBE CBB CAQ 113.745 2.48 -2VK CBE CBB CAR 113.745 2.48 -2VK CBE CBB H21 108.599 1.67 -2VK CAQ CBB CAR 104.086 2.29 -2VK CAQ CBB H21 107.926 1.65 -2VK CAR CBB H21 107.926 1.65 -2VK CBB CAQ CAM 106.124 1.74 -2VK CBB CAQ H22 110.504 1.50 -2VK CBB CAQ H23 110.504 1.50 -2VK CAM CAQ H22 110.744 1.50 -2VK CAM CAQ H23 110.744 1.50 -2VK H22 CAQ H23 108.821 1.50 -2VK CAQ CAM CAN 106.544 3.00 -2VK CAQ CAM H24 110.704 1.50 -2VK CAQ CAM H25 110.704 1.50 -2VK CAN CAM H24 110.679 1.50 -2VK CAN CAM H25 110.679 1.50 -2VK H24 CAM H25 108.634 1.62 -2VK CAM CAN CAR 106.544 3.00 -2VK CAM CAN H26 110.679 1.50 -2VK CAM CAN H27 110.679 1.50 -2VK CAR CAN H26 110.704 1.50 -2VK CAR CAN H27 110.704 1.50 -2VK H26 CAN H27 108.634 1.62 -2VK CBB CAR CAN 106.124 1.74 -2VK CBB CAR H28 110.504 1.50 -2VK CBB CAR H29 110.504 1.50 -2VK CAN CAR H28 110.744 1.50 -2VK CAN CAR H29 110.744 1.50 -2VK H28 CAR H29 108.821 1.50 -2VK CBE OAB H30 109.469 3.00 -2VK CAH CBA CAG 118.526 1.50 -2VK CAH CBA CBE 120.737 1.71 -2VK CAG CBA CBE 120.737 1.71 -2VK CAE CAG CBA 120.806 1.50 -2VK CAE CAG H31 119.774 1.50 -2VK CBA CAG H31 119.421 1.50 -2VK CAD CAE CAG 120.048 1.50 -2VK CAD CAE H32 120.021 1.50 -2VK CAG CAE H32 119.930 1.50 -2VK CAF CAD CAE 119.766 1.50 -2VK CAF CAD H33 120.117 1.50 -2VK CAE CAD H33 120.117 1.50 -2VK CAD CAF CAH 120.048 1.50 -2VK CAD CAF H34 120.021 1.50 -2VK CAH CAF H34 119.930 1.50 -2VK CAF CAH CBA 120.806 1.50 -2VK CAF CAH H35 119.774 1.50 -2VK CBA CAH H35 119.421 1.50 +2VK CAZ CAK CAI 119.783 1.50 +2VK CAZ CAK H1 120.087 1.50 +2VK CAI CAK H1 120.135 1.50 +2VK CAK CAI CAY 120.228 1.50 +2VK CAK CAI H2 119.511 1.50 +2VK CAY CAI H2 120.260 1.50 +2VK CAJ CAY CAI 120.042 1.50 +2VK CAJ CAY CAC 119.979 1.50 +2VK CAI CAY CAC 119.979 1.50 +2VK CAY CAC NAA 180.000 3.00 +2VK CAL CAJ CAY 120.228 1.50 +2VK CAL CAJ H3 119.511 1.50 +2VK CAY CAJ H3 120.260 1.50 +2VK CAZ CAL CAJ 119.783 1.50 +2VK CAZ CAL H4 120.087 1.50 +2VK CAJ CAL H4 120.135 1.50 +2VK OAX CAZ CAL 120.036 3.00 +2VK OAX CAZ CAK 120.036 3.00 +2VK CAL CAZ CAK 119.928 1.50 +2VK CAP OAX CAZ 118.039 1.50 +2VK CAO CAP OAX 106.865 1.50 +2VK CAO CAP H5 110.512 1.50 +2VK CAO CAP H6 110.512 1.50 +2VK OAX CAP H5 109.949 1.50 +2VK OAX CAP H6 109.949 1.50 +2VK H5 CAP H6 108.429 1.50 +2VK CAP CAO CAU 112.150 2.10 +2VK CAP CAO H7 109.014 1.50 +2VK CAP CAO H8 109.014 1.50 +2VK CAU CAO H7 109.251 1.50 +2VK CAU CAO H8 109.251 1.50 +2VK H7 CAO H8 107.727 1.50 +2VK CAO CAU NBD 113.103 3.00 +2VK CAO CAU H9 109.159 1.50 +2VK CAO CAU H10 109.159 1.50 +2VK NBD CAU H9 108.786 1.50 +2VK NBD CAU H10 108.786 1.50 +2VK H9 CAU H10 107.914 1.50 +2VK CAV NBD CAU 110.659 1.50 +2VK CAV NBD CAW 110.011 1.67 +2VK CAU NBD CAW 110.659 1.50 +2VK NBD CAW CAT 111.230 1.50 +2VK NBD CAW H12 109.222 1.50 +2VK NBD CAW H13 109.222 1.50 +2VK CAT CAW H12 109.691 1.50 +2VK CAT CAW H13 109.691 1.50 +2VK H12 CAW H13 108.220 1.50 +2VK CBC CAT CAW 111.692 2.09 +2VK CBC CAT H14 109.363 1.50 +2VK CBC CAT H15 109.363 1.50 +2VK CAW CAT H14 109.170 1.50 +2VK CAW CAT H15 109.170 1.50 +2VK H14 CAT H15 107.941 1.50 +2VK CAS CAV NBD 111.230 1.50 +2VK CAS CAV H16 109.691 1.50 +2VK CAS CAV H17 109.691 1.50 +2VK NBD CAV H16 109.222 1.50 +2VK NBD CAV H17 109.222 1.50 +2VK H16 CAV H17 108.220 1.50 +2VK CAV CAS CBC 111.692 2.09 +2VK CAV CAS H18 109.170 1.50 +2VK CAV CAS H19 109.170 1.50 +2VK CBC CAS H18 109.363 1.50 +2VK CBC CAS H19 109.363 1.50 +2VK H18 CAS H19 107.941 1.50 +2VK CAS CBC CBE 112.081 1.50 +2VK CAS CBC CAT 110.144 1.87 +2VK CAS CBC H20 106.996 1.50 +2VK CBE CBC CAT 112.081 1.50 +2VK CBE CBC H20 107.394 1.50 +2VK CAT CBC H20 106.996 1.50 +2VK OAB CBE CBA 109.252 3.00 +2VK OAB CBE CBC 110.226 3.00 +2VK OAB CBE CBB 109.465 3.00 +2VK CBA CBE CBC 112.131 3.00 +2VK CBA CBE CBB 109.752 1.75 +2VK CBC CBE CBB 114.214 3.00 +2VK CBE CBB CAQ 114.004 1.50 +2VK CBE CBB CAR 114.004 1.50 +2VK CBE CBB H21 106.398 3.00 +2VK CAQ CBB CAR 103.955 2.23 +2VK CAQ CBB H21 107.813 2.33 +2VK CAR CBB H21 107.813 2.33 +2VK CBB CAQ CAM 106.207 3.00 +2VK CBB CAQ H22 110.492 1.50 +2VK CBB CAQ H23 110.492 1.50 +2VK CAM CAQ H22 110.743 1.50 +2VK CAM CAQ H23 110.743 1.50 +2VK H22 CAQ H23 108.721 1.84 +2VK CAQ CAM CAN 106.202 3.00 +2VK CAQ CAM H24 110.744 1.50 +2VK CAQ CAM H25 110.744 1.50 +2VK CAN CAM H24 110.565 1.50 +2VK CAN CAM H25 110.565 1.50 +2VK H24 CAM H25 108.604 1.88 +2VK CAM CAN CAR 106.202 3.00 +2VK CAM CAN H26 110.565 1.50 +2VK CAM CAN H27 110.565 1.50 +2VK CAR CAN H26 110.744 1.50 +2VK CAR CAN H27 110.744 1.50 +2VK H26 CAN H27 108.604 1.88 +2VK CBB CAR CAN 106.207 3.00 +2VK CBB CAR H28 110.492 1.50 +2VK CBB CAR H29 110.492 1.50 +2VK CAN CAR H28 110.743 1.50 +2VK CAN CAR H29 110.743 1.50 +2VK H28 CAR H29 108.721 1.84 +2VK CBE OAB H30 109.372 3.00 +2VK CAH CBA CAG 118.580 1.50 +2VK CAH CBA CBE 120.710 2.98 +2VK CAG CBA CBE 120.710 2.98 +2VK CAE CAG CBA 120.767 1.50 +2VK CAE CAG H31 119.789 1.50 +2VK CBA CAG H31 119.444 1.50 +2VK CAD CAE CAG 120.065 1.50 +2VK CAD CAE H32 120.023 1.50 +2VK CAG CAE H32 119.913 1.50 +2VK CAF CAD CAE 119.757 1.50 +2VK CAF CAD H33 120.122 1.50 +2VK CAE CAD H33 120.122 1.50 +2VK CAD CAF CAH 120.065 1.50 +2VK CAD CAF H34 120.023 1.50 +2VK CAH CAF H34 119.913 1.50 +2VK CAF CAH CBA 120.767 1.50 +2VK CAF CAH H35 119.789 1.50 +2VK CBA CAH H35 119.444 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -307,39 +379,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2VK const_45 CAY CAI CAK CAZ 0.000 10.0 2 -2VK const_22 CAI CAK CAZ OAX 180.000 10.0 2 -2VK sp3_sp3_109 CAP CAO CAU NBD 180.000 10.0 3 -2VK sp3_sp3_119 CAO CAU NBD CAV -60.000 10.0 3 -2VK sp3_sp3_125 CAT CAW NBD CAU -60.000 10.0 3 -2VK sp3_sp3_38 CAS CAV NBD CAU 180.000 10.0 3 -2VK sp3_sp3_70 CBC CAT CAW NBD 60.000 10.0 3 -2VK sp3_sp3_62 CAW CAT CBC CBE 60.000 10.0 3 -2VK sp3_sp3_43 CBC CAS CAV NBD -60.000 10.0 3 -2VK sp3_sp3_54 CAV CAS CBC CBE -60.000 10.0 3 -2VK sp3_sp3_85 CAS CBC CBE OAB 60.000 10.0 3 -2VK sp3_sp3_94 CAQ CBB CBE OAB 60.000 10.0 3 -2VK sp3_sp3_79 CBA CBE OAB H30 180.000 10.0 3 -2VK sp2_sp3_1 CAH CBA CBE OAB 150.000 10.0 6 -2VK sp3_sp3_3 CAM CAQ CBB CBE -60.000 10.0 3 -2VK sp3_sp3_131 CAN CAR CBB CBE -60.000 10.0 3 -2VK const_38 CAK CAI CAY CAC 180.000 10.0 2 -2VK sp3_sp3_10 CAN CAM CAQ CBB -60.000 10.0 3 -2VK sp3_sp3_19 CAQ CAM CAN CAR 60.000 10.0 3 -2VK sp3_sp3_28 CAM CAN CAR CBB -60.000 10.0 3 -2VK const_42 CAE CAG CBA CBE 180.000 10.0 2 -2VK const_sp2_sp2_2 CAF CAH CBA CBE 180.000 5.0 2 -2VK const_17 CAD CAE CAG CBA 0.000 10.0 2 -2VK const_13 CAF CAD CAE CAG 0.000 10.0 2 -2VK const_sp2_sp2_9 CAE CAD CAF CAH 0.000 5.0 2 -2VK const_sp2_sp2_5 CAD CAF CAH CBA 0.000 5.0 2 -2VK other_tor_1 NAA CAC CAY CAJ 90.000 10.0 1 -2VK const_34 CAL CAJ CAY CAC 180.000 10.0 2 -2VK const_29 CAY CAJ CAL CAZ 0.000 10.0 2 -2VK const_26 CAJ CAL CAZ OAX 180.000 10.0 2 -2VK sp2_sp2_1 CAL CAZ OAX CAP 180.000 5.0 2 -2VK sp3_sp3_139 CAO CAP OAX CAZ 180.000 10.0 3 -2VK sp3_sp3_100 CAU CAO CAP OAX 180.000 10.0 3 +2VK const_0 CAY CAI CAK CAZ 0.000 0.0 1 +2VK const_1 CAI CAK CAZ OAX 180.000 0.0 1 +2VK sp3_sp3_1 CAP CAO CAU NBD 180.000 10.0 3 +2VK sp3_sp3_2 CAO CAU NBD CAV -60.000 10.0 3 +2VK sp3_sp3_3 CAT CAW NBD CAU -60.000 10.0 3 +2VK sp3_sp3_4 CAS CAV NBD CAU 180.000 10.0 3 +2VK sp3_sp3_5 CBC CAT CAW NBD 60.000 10.0 3 +2VK sp3_sp3_6 CAW CAT CBC CBE 60.000 10.0 3 +2VK sp3_sp3_7 CBC CAS CAV NBD -60.000 10.0 3 +2VK sp3_sp3_8 CAV CAS CBC CBE -60.000 10.0 3 +2VK sp3_sp3_9 CAS CBC CBE OAB 60.000 10.0 3 +2VK sp3_sp3_10 CAQ CBB CBE OAB 60.000 10.0 3 +2VK sp3_sp3_11 CBA CBE OAB H30 180.000 10.0 3 +2VK sp2_sp3_1 CAH CBA CBE OAB 150.000 20.0 6 +2VK sp3_sp3_12 CAM CAQ CBB CBE -60.000 10.0 3 +2VK sp3_sp3_13 CAN CAR CBB CBE -60.000 10.0 3 +2VK const_2 CAK CAI CAY CAC 180.000 0.0 1 +2VK sp3_sp3_14 CAN CAM CAQ CBB -60.000 10.0 3 +2VK sp3_sp3_15 CAQ CAM CAN CAR 60.000 10.0 3 +2VK sp3_sp3_16 CAM CAN CAR CBB -60.000 10.0 3 +2VK const_3 CAE CAG CBA CBE 180.000 0.0 1 +2VK const_4 CAF CAH CBA CBE 180.000 0.0 1 +2VK const_5 CAD CAE CAG CBA 0.000 0.0 1 +2VK const_6 CAF CAD CAE CAG 0.000 0.0 1 +2VK const_7 CAE CAD CAF CAH 0.000 0.0 1 +2VK const_8 CAD CAF CAH CBA 0.000 0.0 1 +2VK const_9 CAL CAJ CAY CAC 180.000 0.0 1 +2VK const_10 CAY CAJ CAL CAZ 0.000 0.0 1 +2VK const_11 CAJ CAL CAZ OAX 180.000 0.0 1 +2VK sp2_sp2_1 CAL CAZ OAX CAP 180.000 5.0 2 +2VK sp2_sp3_2 CAO CAP OAX CAZ 180.000 20.0 3 +2VK sp3_sp3_17 CAU CAO CAP OAX 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -348,58 +420,90 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -2VK chir_1 NBD CAU CAV CAW both -2VK chir_2 CBC CBE CAS CAT both -2VK chir_3 CBE OAB CBA CBC positive -2VK chir_4 CBB CBE CAQ CAR both +2VK chir_1 CBE OAB CBA CBC positive +2VK chir_2 NBD CAU CAV CAW both +2VK chir_3 CBC CBE CAS CAT both +2VK chir_4 CBB CBE CAQ CAR both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2VK plan-1 CAC 0.020 -2VK plan-1 CAI 0.020 -2VK plan-1 CAJ 0.020 -2VK plan-1 CAK 0.020 -2VK plan-1 CAL 0.020 -2VK plan-1 CAY 0.020 -2VK plan-1 CAZ 0.020 -2VK plan-1 H1 0.020 -2VK plan-1 H2 0.020 -2VK plan-1 H3 0.020 -2VK plan-1 H4 0.020 -2VK plan-1 OAX 0.020 -2VK plan-2 CAD 0.020 -2VK plan-2 CAE 0.020 -2VK plan-2 CAF 0.020 -2VK plan-2 CAG 0.020 -2VK plan-2 CAH 0.020 -2VK plan-2 CBA 0.020 -2VK plan-2 CBE 0.020 -2VK plan-2 H31 0.020 -2VK plan-2 H32 0.020 -2VK plan-2 H33 0.020 -2VK plan-2 H34 0.020 -2VK plan-2 H35 0.020 +2VK plan-1 CAC 0.020 +2VK plan-1 CAI 0.020 +2VK plan-1 CAJ 0.020 +2VK plan-1 CAK 0.020 +2VK plan-1 CAL 0.020 +2VK plan-1 CAY 0.020 +2VK plan-1 CAZ 0.020 +2VK plan-1 H1 0.020 +2VK plan-1 H2 0.020 +2VK plan-1 H3 0.020 +2VK plan-1 H4 0.020 +2VK plan-1 OAX 0.020 +2VK plan-2 CAD 0.020 +2VK plan-2 CAE 0.020 +2VK plan-2 CAF 0.020 +2VK plan-2 CAG 0.020 +2VK plan-2 CAH 0.020 +2VK plan-2 CBA 0.020 +2VK plan-2 CBE 0.020 +2VK plan-2 H31 0.020 +2VK plan-2 H32 0.020 +2VK plan-2 H33 0.020 +2VK plan-2 H34 0.020 +2VK plan-2 H35 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2VK ring-1 CAK YES +2VK ring-1 CAI YES +2VK ring-1 CAY YES +2VK ring-1 CAJ YES +2VK ring-1 CAL YES +2VK ring-1 CAZ YES +2VK ring-2 NBD NO +2VK ring-2 CAW NO +2VK ring-2 CAT NO +2VK ring-2 CAV NO +2VK ring-2 CAS NO +2VK ring-2 CBC NO +2VK ring-3 CBB NO +2VK ring-3 CAQ NO +2VK ring-3 CAM NO +2VK ring-3 CAN NO +2VK ring-3 CAR NO +2VK ring-4 CBA YES +2VK ring-4 CAG YES +2VK ring-4 CAE YES +2VK ring-4 CAD YES +2VK ring-4 CAF YES +2VK ring-4 CAH YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2VK SMILES ACDLabs 12.01 N#Cc4ccc(OCCCN1CCC(CC1)C(O)(c2ccccc2)C3CCCC3)cc4 -2VK InChI InChI 1.03 InChI=1S/C27H34N2O2/c28-21-22-11-13-26(14-12-22)31-20-6-17-29-18-15-25(16-19-29)27(30,24-9-4-5-10-24)23-7-2-1-3-8-23/h1-3,7-8,11-14,24-25,30H,4-6,9-10,15-20H2/t27-/m0/s1 -2VK InChIKey InChI 1.03 QBITUTDDFZQXDO-MHZLTWQESA-N -2VK SMILES_CANONICAL CACTVS 3.385 O[C@@](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccc4 -2VK SMILES CACTVS 3.385 O[C](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccc4 -2VK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1ccc(cc1)[C@](C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O -2VK SMILES "OpenEye OEToolkits" 1.7.6 c1ccc(cc1)C(C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O +2VK SMILES ACDLabs 12.01 "N#Cc4ccc(OCCCN1CCC(CC1)C(O)(c2ccccc2)C3CCCC3)cc4" +2VK InChI InChI 1.03 "InChI=1S/C27H34N2O2/c28-21-22-11-13-26(14-12-22)31-20-6-17-29-18-15-25(16-19-29)27(30,24-9-4-5-10-24)23-7-2-1-3-8-23/h1-3,7-8,11-14,24-25,30H,4-6,9-10,15-20H2/t27-/m0/s1" +2VK InChIKey InChI 1.03 QBITUTDDFZQXDO-MHZLTWQESA-N +2VK SMILES_CANONICAL CACTVS 3.385 "O[C@@](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccc4" +2VK SMILES CACTVS 3.385 "O[C](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccc4" +2VK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)[C@](C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O" +2VK SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2VK acedrg 243 "dictionary generator" -2VK acedrg_database 11 "data source" -2VK rdkit 2017.03.2 "Chemoinformatics tool" -2VK refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2VK acedrg 326 "dictionary generator" +2VK acedrg_database 12 "data source" +2VK rdkit 2023.03.3 "Chemoinformatics tool" +2VK servalcat 0.4.120 'optimization tool' diff --git a/2/2VT.cif b/2/2VT.cif index 30e5c917d..7700341b1 100644 --- a/2/2VT.cif +++ b/2/2VT.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,112 +7,159 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2VT 2VT N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-2H-indazole-3-carboxamide NON-POLYMER 40 26 . -# +2VT 2VT "N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-2H-indazole-3-carboxamide" NON-POLYMER 40 26 . + data_comp_2VT -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2VT C1 C CR16 0 2.907 28.983 -20.365 -2VT C2 C CR16 0 3.317 27.679 -19.979 -2VT C3 C CR16 0 3.607 26.707 -20.912 -2VT C4 C CR56 0 3.481 27.054 -22.287 -2VT C5 C CR56 0 3.072 28.358 -22.670 -2VT C6 C CR16 0 2.781 29.333 -21.699 -2VT C7 C CR5 0 3.062 28.329 -24.097 -2VT N8 N NR5 0 3.445 27.082 -24.468 -2VT N9 N NRD5 0 3.701 26.302 -23.390 -2VT C11 C C 0 2.718 29.398 -25.048 -2VT O12 O O 0 2.505 30.542 -24.652 -2VT N13 N NH1 0 2.653 29.048 -26.366 -2VT C14 C CR5 0 3.318 29.697 -27.420 -2VT C15 C CR15 0 4.388 30.588 -27.344 -2VT N16 N NRD5 0 4.742 30.988 -28.556 -2VT N17 N NR5 0 3.907 30.361 -29.418 -2VT C18 C CR15 0 3.036 29.574 -28.766 -2VT C19 C CH2 0 4.030 30.585 -30.853 -2VT C20 C CR6 0 5.254 29.930 -31.445 -2VT C21 C CR16 0 6.322 30.689 -31.904 -2VT C22 C CR16 0 7.444 30.077 -32.447 -2VT C23 C CR16 0 7.516 28.700 -32.538 -2VT C24 C CR6 0 6.453 27.932 -32.081 -2VT C25 C CR16 0 5.330 28.548 -31.538 -2VT C26 C CSP 0 6.508 26.503 -32.166 -2VT N27 N NSP 0 6.560 25.355 -32.197 -2VT H1 H H 0 2.716 29.623 -19.698 -2VT H2 H H 0 3.392 27.473 -19.066 -2VT H3 H H 0 3.878 25.843 -20.658 -2VT H4 H H 0 2.507 30.203 -21.947 -2VT H5 H H 0 3.533 26.767 -25.299 -2VT H6 H H 0 2.152 28.362 -26.561 -2VT H7 H H 0 4.828 30.891 -26.560 -2VT H8 H H 0 2.363 29.042 -29.161 -2VT H9 H H 0 4.065 31.548 -31.020 -2VT H10 H H 0 3.232 30.233 -31.296 -2VT H11 H H 0 6.286 31.630 -31.848 -2VT H12 H H 0 8.158 30.603 -32.753 -2VT H13 H H 0 8.279 28.291 -32.906 -2VT H14 H H 0 4.610 28.021 -31.228 +2VT C1 C1 C CR16 0 3.266 29.061 -20.287 +2VT C2 C2 C CR16 0 3.055 27.736 -19.853 +2VT C3 C3 C CR16 0 2.937 26.698 -20.746 +2VT C4 C4 C CR56 0 3.035 27.004 -22.127 +2VT C5 C5 C CR56 0 3.244 28.320 -22.567 +2VT C6 C6 C CR16 0 3.362 29.369 -21.635 +2VT C7 C7 C CR5 0 3.285 28.227 -24.029 +2VT N8 N8 N NH1 0 3.106 26.917 -24.335 +2VT N9 N9 N N20 0 2.952 26.154 -23.214 +2VT C11 C11 C C 0 3.482 29.302 -25.035 +2VT O12 O12 O O 0 3.634 30.450 -24.623 +2VT N13 N13 N NH1 0 3.495 28.993 -26.386 +2VT C14 C14 C CR5 0 3.679 29.823 -27.513 +2VT C15 C15 C CR15 0 3.894 31.200 -27.578 +2VT N16 N16 N N20 0 4.019 31.591 -28.840 +2VT N17 N17 N NH0 0 3.885 30.476 -29.586 +2VT C18 C18 C CR15 0 3.680 29.400 -28.821 +2VT C19 C19 C CH2 0 3.973 30.557 -31.039 +2VT C20 C20 C CR6 0 5.187 29.841 -31.582 +2VT C21 C21 C CR16 0 6.393 30.504 -31.734 +2VT C22 C22 C CR16 0 7.506 29.847 -32.230 +2VT C23 C23 C CR16 0 7.434 28.513 -32.580 +2VT C24 C24 C CR6 0 6.234 27.841 -32.430 +2VT C25 C25 C CR16 0 5.120 28.501 -31.933 +2VT C26 C26 C CSP 0 6.136 26.450 -32.789 +2VT N27 N27 N NSP 0 6.059 25.346 -33.074 +2VT H1 H1 H H 0 3.342 29.750 -19.648 +2VT H2 H2 H H 0 2.994 27.557 -18.932 +2VT H3 H3 H H 0 2.797 25.815 -20.457 +2VT H4 H4 H H 0 3.503 30.260 -21.919 +2VT H5 H5 H H 0 3.082 26.541 -25.143 +2VT H6 H6 H H 0 3.371 28.173 -26.609 +2VT H7 H7 H H 0 3.951 31.811 -26.853 +2VT H8 H8 H H 0 3.560 28.512 -29.128 +2VT H9 H9 H H 0 3.164 30.163 -31.426 +2VT H10 H10 H H 0 4.004 31.499 -31.306 +2VT H11 H11 H H 0 6.457 31.416 -31.499 +2VT H12 H12 H H 0 8.316 30.311 -32.328 +2VT H13 H13 H H 0 8.195 28.070 -32.917 +2VT H14 H14 H H 0 4.303 28.036 -31.833 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2VT C1 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +2VT C2 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +2VT C3 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>} +2VT C4 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){2|C<3>,3|H<1>} +2VT C5 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<3>,3|H<1>} +2VT C6 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +2VT C7 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]H)(CNO){1|H<1>,2|C<3>} +2VT N8 N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>} +2VT N9 N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H){1|H<1>,3|C<3>} +2VT C11 C(C[5a]C[5a,6a]N[5a])(NC[5a]H)(O) +2VT O12 O(CC[5a]N) +2VT N13 N(C[5a]C[5a]2)(CC[5a]O)(H) +2VT C14 C[5a](C[5a]N[5a]H)2(NCH){1|C<4>} +2VT C15 C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<4>,1|H<1>} +2VT N16 N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|H<1>,1|N<3>} +2VT N17 N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]HH){1|H<1>,1|N<3>} +2VT C18 C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(H){1|H<1>} +2VT C19 C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2 +2VT C20 C[6a](C[6a]C[6a]H)2(CN[5a]HH){1|C<2>,1|C<3>,1|H<1>} +2VT C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +2VT C22 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|C<4>} +2VT C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +2VT C24 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|H<1>} +2VT C25 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +2VT C26 C(C[6a]C[6a]2)(N) +2VT N27 N(CC[6a]) +2VT H1 H(C[6a]C[6a]2) +2VT H2 H(C[6a]C[6a]2) +2VT H3 H(C[6a]C[5a,6a]C[6a]) +2VT H4 H(C[6a]C[5a,6a]C[6a]) +2VT H5 H(N[5a]C[5a]N[5a]) +2VT H6 H(NC[5a]C) +2VT H7 H(C[5a]C[5a]N[5a]) +2VT H8 H(C[5a]C[5a]N[5a]) +2VT H9 H(CC[6a]N[5a]H) +2VT H10 H(CC[6a]N[5a]H) +2VT H11 H(C[6a]C[6a]2) +2VT H12 H(C[6a]C[6a]2) +2VT H13 H(C[6a]C[6a]2) +2VT H14 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2VT C26 N27 TRIPLE n 1.149 0.0200 1.149 0.0200 -2VT C24 C26 SINGLE n 1.433 0.0140 1.433 0.0140 -2VT C23 C24 DOUBLE y 1.384 0.0119 1.384 0.0119 -2VT C22 C23 SINGLE y 1.377 0.0109 1.377 0.0109 -2VT C24 C25 SINGLE y 1.389 0.0100 1.389 0.0100 -2VT C21 C22 DOUBLE y 1.383 0.0105 1.383 0.0105 -2VT C20 C25 DOUBLE y 1.385 0.0100 1.385 0.0100 -2VT C20 C21 SINGLE y 1.384 0.0100 1.384 0.0100 -2VT C19 C20 SINGLE n 1.509 0.0100 1.509 0.0100 -2VT N17 C19 SINGLE n 1.458 0.0100 1.458 0.0100 -2VT N17 C18 SINGLE y 1.343 0.0100 1.343 0.0100 -2VT N16 N17 SINGLE y 1.352 0.0100 1.352 0.0100 -2VT C14 C18 DOUBLE y 1.390 0.0200 1.390 0.0200 -2VT C15 N16 DOUBLE y 1.323 0.0100 1.323 0.0100 -2VT C14 C15 SINGLE y 1.396 0.0200 1.396 0.0200 -2VT N13 C14 SINGLE n 1.404 0.0100 1.404 0.0100 -2VT C11 N13 SINGLE n 1.363 0.0146 1.363 0.0146 -2VT C11 O12 DOUBLE n 1.229 0.0124 1.229 0.0124 -2VT C7 C11 SINGLE n 1.465 0.0200 1.465 0.0200 -2VT C7 N8 SINGLE y 1.352 0.0100 1.352 0.0100 -2VT N8 N9 SINGLE y 1.349 0.0121 1.349 0.0121 -2VT C5 C7 DOUBLE y 1.436 0.0200 1.436 0.0200 -2VT C4 N9 DOUBLE y 1.353 0.0100 1.353 0.0100 -2VT C4 C5 SINGLE y 1.421 0.0100 1.421 0.0100 -2VT C5 C6 SINGLE y 1.398 0.0167 1.398 0.0167 -2VT C3 C4 SINGLE y 1.421 0.0100 1.421 0.0100 -2VT C1 C6 DOUBLE y 1.381 0.0100 1.381 0.0100 -2VT C2 C3 DOUBLE y 1.375 0.0100 1.375 0.0100 -2VT C1 C2 SINGLE y 1.415 0.0120 1.415 0.0120 -2VT C1 H1 SINGLE n 1.082 0.0130 0.944 0.0181 -2VT C2 H2 SINGLE n 1.082 0.0130 0.939 0.0159 -2VT C3 H3 SINGLE n 1.082 0.0130 0.940 0.0194 -2VT C6 H4 SINGLE n 1.082 0.0130 0.945 0.0166 -2VT N8 H5 SINGLE n 1.016 0.0100 0.893 0.0200 -2VT N13 H6 SINGLE n 1.016 0.0100 0.872 0.0200 -2VT C15 H7 SINGLE n 1.082 0.0130 0.949 0.0120 -2VT C18 H8 SINGLE n 1.082 0.0130 0.945 0.0191 -2VT C19 H9 SINGLE n 1.089 0.0100 0.978 0.0118 -2VT C19 H10 SINGLE n 1.089 0.0100 0.978 0.0118 -2VT C21 H11 SINGLE n 1.082 0.0130 0.944 0.0174 -2VT C22 H12 SINGLE n 1.082 0.0130 0.938 0.0101 -2VT C23 H13 SINGLE n 1.082 0.0130 0.941 0.0168 -2VT C25 H14 SINGLE n 1.082 0.0130 0.944 0.0123 +2VT C26 N27 TRIPLE n 1.143 0.0104 1.143 0.0104 +2VT C24 C26 SINGLE n 1.440 0.0100 1.440 0.0100 +2VT C23 C24 DOUBLE y 1.384 0.0100 1.384 0.0100 +2VT C22 C23 SINGLE y 1.380 0.0112 1.380 0.0112 +2VT C24 C25 SINGLE y 1.388 0.0100 1.388 0.0100 +2VT C21 C22 DOUBLE y 1.383 0.0130 1.383 0.0130 +2VT C20 C25 DOUBLE y 1.387 0.0100 1.387 0.0100 +2VT C20 C21 SINGLE y 1.384 0.0100 1.384 0.0100 +2VT C19 C20 SINGLE n 1.508 0.0100 1.508 0.0100 +2VT N17 C19 SINGLE n 1.456 0.0104 1.456 0.0104 +2VT N17 C18 SINGLE y 1.336 0.0100 1.336 0.0100 +2VT N16 N17 SINGLE y 1.347 0.0100 1.347 0.0100 +2VT C14 C18 DOUBLE y 1.375 0.0100 1.375 0.0100 +2VT C15 N16 DOUBLE y 1.326 0.0100 1.326 0.0100 +2VT C14 C15 SINGLE y 1.393 0.0200 1.393 0.0200 +2VT N13 C14 SINGLE n 1.408 0.0100 1.408 0.0100 +2VT C11 N13 SINGLE n 1.367 0.0173 1.367 0.0173 +2VT C11 O12 DOUBLE n 1.229 0.0105 1.229 0.0105 +2VT C7 C11 SINGLE n 1.473 0.0137 1.473 0.0137 +2VT C7 N8 SINGLE y 1.352 0.0100 1.352 0.0100 +2VT N8 N9 SINGLE y 1.358 0.0188 1.358 0.0188 +2VT C5 C7 DOUBLE y 1.459 0.0200 1.459 0.0200 +2VT C4 N9 DOUBLE y 1.387 0.0148 1.387 0.0148 +2VT C4 C5 SINGLE y 1.408 0.0141 1.408 0.0141 +2VT C5 C6 SINGLE y 1.407 0.0100 1.407 0.0100 +2VT C3 C4 SINGLE y 1.418 0.0100 1.418 0.0100 +2VT C1 C6 DOUBLE y 1.386 0.0112 1.386 0.0112 +2VT C2 C3 DOUBLE y 1.375 0.0106 1.375 0.0106 +2VT C1 C2 SINGLE y 1.412 0.0200 1.412 0.0200 +2VT C1 H1 SINGLE n 1.085 0.0150 0.943 0.0167 +2VT C2 H2 SINGLE n 1.085 0.0150 0.940 0.0171 +2VT C3 H3 SINGLE n 1.085 0.0150 0.940 0.0189 +2VT C6 H4 SINGLE n 1.085 0.0150 0.946 0.0148 +2VT N8 H5 SINGLE n 1.013 0.0120 0.894 0.0200 +2VT N13 H6 SINGLE n 1.013 0.0120 0.863 0.0200 +2VT C15 H7 SINGLE n 1.085 0.0150 0.950 0.0144 +2VT C18 H8 SINGLE n 1.085 0.0150 0.947 0.0146 +2VT C19 H9 SINGLE n 1.092 0.0100 0.979 0.0121 +2VT C19 H10 SINGLE n 1.092 0.0100 0.979 0.0121 +2VT C21 H11 SINGLE n 1.085 0.0150 0.944 0.0143 +2VT C22 H12 SINGLE n 1.085 0.0150 0.938 0.0100 +2VT C23 H13 SINGLE n 1.085 0.0150 0.943 0.0163 +2VT C25 H14 SINGLE n 1.085 0.0150 0.945 0.0132 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -121,75 +167,76 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2VT C6 C1 C2 121.373 1.50 -2VT C6 C1 H1 119.391 1.50 -2VT C2 C1 H1 119.236 1.50 -2VT C3 C2 C1 121.789 1.50 -2VT C3 C2 H2 119.051 1.50 -2VT C1 C2 H2 119.160 1.50 -2VT C4 C3 C2 117.789 1.50 -2VT C4 C3 H3 120.615 1.50 -2VT C2 C3 H3 121.596 1.50 -2VT N9 C4 C5 110.477 1.50 -2VT N9 C4 C3 128.804 1.50 -2VT C5 C4 C3 120.720 1.50 -2VT C7 C5 C4 106.098 1.50 -2VT C7 C5 C6 133.574 1.57 -2VT C4 C5 C6 120.327 1.50 -2VT C5 C6 C1 118.002 1.50 -2VT C5 C6 H4 121.158 1.50 -2VT C1 C6 H4 120.840 1.50 -2VT C11 C7 N8 123.240 1.50 -2VT C11 C7 C5 129.627 3.00 -2VT N8 C7 C5 107.133 1.50 -2VT C7 N8 N9 109.961 1.50 -2VT C7 N8 H5 127.499 3.00 -2VT N9 N8 H5 122.539 3.00 -2VT N8 N9 C4 106.330 1.50 -2VT N13 C11 O12 123.346 1.77 -2VT N13 C11 C7 115.683 2.50 -2VT O12 C11 C7 120.972 1.84 -2VT C14 N13 C11 125.281 2.23 -2VT C14 N13 H6 118.152 2.72 -2VT C11 N13 H6 116.567 2.52 -2VT C18 C14 C15 106.416 1.50 -2VT C18 C14 N13 126.448 3.00 -2VT C15 C14 N13 127.136 2.73 -2VT N16 C15 C14 110.139 1.50 -2VT N16 C15 H7 122.458 2.56 -2VT C14 C15 H7 127.402 2.33 -2VT N17 N16 C15 104.972 1.50 -2VT C19 N17 C18 128.669 1.50 -2VT C19 N17 N16 120.370 1.50 -2VT C18 N17 N16 110.961 1.50 -2VT N17 C18 C14 107.511 1.50 -2VT N17 C18 H8 125.791 2.21 -2VT C14 C18 H8 126.697 2.60 -2VT C20 C19 N17 112.843 1.50 -2VT C20 C19 H9 109.138 1.50 -2VT C20 C19 H10 109.138 1.50 -2VT N17 C19 H9 108.809 1.50 -2VT N17 C19 H10 108.809 1.50 -2VT H9 C19 H10 107.929 1.50 -2VT C25 C20 C21 118.963 1.50 -2VT C25 C20 C19 120.217 1.50 -2VT C21 C20 C19 120.820 1.50 -2VT C22 C21 C20 120.517 1.50 -2VT C22 C21 H11 119.745 1.50 -2VT C20 C21 H11 119.738 1.50 -2VT C23 C22 C21 119.990 1.50 -2VT C23 C22 H12 120.005 1.50 -2VT C21 C22 H12 120.005 1.50 -2VT C24 C23 C22 119.080 1.50 -2VT C24 C23 H13 120.700 1.50 -2VT C22 C23 H13 120.220 1.50 -2VT C26 C24 C23 120.049 1.50 -2VT C26 C24 C25 119.590 1.50 -2VT C23 C24 C25 120.361 1.50 -2VT C24 C25 C20 121.089 1.50 -2VT C24 C25 H14 119.612 1.50 -2VT C20 C25 H14 119.298 1.50 -2VT N27 C26 C24 177.968 1.50 +2VT C6 C1 C2 121.357 1.50 +2VT C6 C1 H1 119.360 1.50 +2VT C2 C1 H1 119.283 1.50 +2VT C3 C2 C1 121.703 1.50 +2VT C3 C2 H2 119.090 1.50 +2VT C1 C2 H2 119.208 1.50 +2VT C4 C3 C2 117.797 1.50 +2VT C4 C3 H3 120.791 1.50 +2VT C2 C3 H3 121.412 1.50 +2VT N9 C4 C5 110.510 1.50 +2VT N9 C4 C3 128.711 2.32 +2VT C5 C4 C3 120.780 1.50 +2VT C7 C5 C4 105.691 1.50 +2VT C7 C5 C6 134.069 1.50 +2VT C4 C5 C6 120.240 1.50 +2VT C5 C6 C1 118.123 1.50 +2VT C5 C6 H4 121.054 1.50 +2VT C1 C6 H4 120.823 1.50 +2VT C11 C7 N8 122.347 3.00 +2VT C11 C7 C5 130.338 3.00 +2VT N8 C7 C5 107.315 2.13 +2VT C7 N8 N9 110.044 1.50 +2VT C7 N8 H5 127.368 3.00 +2VT N9 N8 H5 122.588 3.00 +2VT N8 N9 C4 106.440 1.50 +2VT N13 C11 O12 122.532 2.73 +2VT N13 C11 C7 116.590 3.00 +2VT O12 C11 C7 120.878 3.00 +2VT C14 N13 C11 124.211 3.00 +2VT C14 N13 H6 117.283 3.00 +2VT C11 N13 H6 118.506 2.48 +2VT C18 C14 C15 107.809 3.00 +2VT C18 C14 N13 126.519 1.50 +2VT C15 C14 N13 125.672 3.00 +2VT N16 C15 C14 109.992 1.50 +2VT N16 C15 H7 122.914 3.00 +2VT C14 C15 H7 127.093 3.00 +2VT N17 N16 C15 104.826 1.50 +2VT C19 N17 C18 129.263 1.50 +2VT C19 N17 N16 119.958 1.50 +2VT C18 N17 N16 110.779 1.50 +2VT N17 C18 C14 106.594 1.50 +2VT N17 C18 H8 126.425 3.00 +2VT C14 C18 H8 126.981 3.00 +2VT C20 C19 N17 112.570 1.50 +2VT C20 C19 H9 109.157 1.50 +2VT C20 C19 H10 109.157 1.50 +2VT N17 C19 H9 108.870 1.50 +2VT N17 C19 H10 108.870 1.50 +2VT H9 C19 H10 107.955 1.50 +2VT C25 C20 C21 118.787 1.50 +2VT C25 C20 C19 120.438 1.54 +2VT C21 C20 C19 120.775 1.62 +2VT C22 C21 C20 120.556 1.50 +2VT C22 C21 H11 119.730 1.50 +2VT C20 C21 H11 119.715 1.50 +2VT C23 C22 C21 120.136 1.50 +2VT C23 C22 H12 119.932 1.50 +2VT C21 C22 H12 119.932 1.50 +2VT C24 C23 C22 119.027 1.50 +2VT C24 C23 H13 120.701 1.50 +2VT C22 C23 H13 120.272 1.50 +2VT C26 C24 C23 119.990 1.50 +2VT C26 C24 C25 119.514 1.50 +2VT C23 C24 C25 120.496 1.50 +2VT C24 C25 C20 120.998 1.50 +2VT C24 C25 H14 119.759 1.50 +2VT C20 C25 H14 119.243 1.50 +2VT N27 C26 C24 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -200,101 +247,137 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2VT const_73 C6 C1 C2 C3 0.000 10.0 2 -2VT const_13 C2 C1 C6 C5 0.000 10.0 2 -2VT sp2_sp2_1 C18 C14 N13 C11 180.000 5.0 2 -2VT const_71 N13 C14 C15 N16 180.000 10.0 2 -2VT const_sp2_sp2_3 N13 C14 C18 N17 180.000 5.0 2 -2VT const_11 C14 C15 N16 N17 0.000 10.0 2 -2VT const_10 C15 N16 N17 C19 180.000 10.0 2 -2VT const_sp2_sp2_6 C14 C18 N17 C19 180.000 5.0 2 -2VT sp2_sp3_8 C18 N17 C19 C20 -90.000 10.0 6 -2VT sp2_sp3_2 C25 C20 C19 N17 -90.000 10.0 6 -2VT const_67 C19 C20 C21 C22 180.000 10.0 2 -2VT const_35 C19 C20 C25 C24 180.000 10.0 2 -2VT const_49 C20 C21 C22 C23 0.000 10.0 2 -2VT const_29 C1 C2 C3 C4 0.000 10.0 2 -2VT const_45 C21 C22 C23 C24 0.000 10.0 2 -2VT const_42 C22 C23 C24 C26 180.000 10.0 2 -2VT const_39 C26 C24 C25 C20 180.000 10.0 2 -2VT other_tor_1 N27 C26 C24 C23 90.000 10.0 1 -2VT const_26 C2 C3 C4 N9 180.000 10.0 2 -2VT const_21 N9 C4 C5 C7 0.000 10.0 2 -2VT const_53 C5 C4 N9 N8 0.000 10.0 2 -2VT const_19 C7 C5 C6 C1 180.000 10.0 2 -2VT const_62 C4 C5 C7 C11 180.000 10.0 2 -2VT const_59 C11 C7 N8 N9 180.000 10.0 2 -2VT sp2_sp2_9 N13 C11 C7 N8 180.000 5.0 2 -2VT const_55 C7 N8 N9 C4 0.000 10.0 2 -2VT sp2_sp2_7 O12 C11 N13 C14 0.000 5.0 2 +2VT const_0 C6 C1 C2 C3 0.000 0.0 1 +2VT const_1 C2 C1 C6 C5 0.000 0.0 1 +2VT sp2_sp2_1 C18 C14 N13 C11 180.000 5.0 2 +2VT const_2 N13 C14 C15 N16 180.000 0.0 1 +2VT const_3 N13 C14 C18 N17 180.000 0.0 1 +2VT const_4 C14 C15 N16 N17 0.000 0.0 1 +2VT const_5 C15 N16 N17 C19 180.000 0.0 1 +2VT const_6 C14 C18 N17 C19 180.000 0.0 1 +2VT sp2_sp3_1 C18 N17 C19 C20 -90.000 20.0 6 +2VT sp2_sp3_2 C25 C20 C19 N17 -90.000 20.0 6 +2VT const_7 C19 C20 C21 C22 180.000 0.0 1 +2VT const_8 C19 C20 C25 C24 180.000 0.0 1 +2VT const_9 C20 C21 C22 C23 0.000 0.0 1 +2VT const_10 C1 C2 C3 C4 0.000 0.0 1 +2VT const_11 C21 C22 C23 C24 0.000 0.0 1 +2VT const_12 C22 C23 C24 C26 180.000 0.0 1 +2VT const_13 C26 C24 C25 C20 180.000 0.0 1 +2VT const_14 C2 C3 C4 N9 180.000 0.0 1 +2VT const_15 N9 C4 C5 C7 0.000 0.0 1 +2VT const_16 C5 C4 N9 N8 0.000 0.0 1 +2VT const_17 C7 C5 C6 C1 180.000 0.0 1 +2VT const_18 C4 C5 C7 C11 180.000 0.0 1 +2VT const_19 C11 C7 N8 N9 180.000 0.0 1 +2VT sp2_sp2_2 N13 C11 C7 N8 180.000 5.0 2 +2VT const_20 C7 N8 N9 C4 0.000 0.0 1 +2VT sp2_sp2_3 O12 C11 N13 C14 0.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2VT plan-1 C1 0.020 -2VT plan-1 C11 0.020 -2VT plan-1 C2 0.020 -2VT plan-1 C3 0.020 -2VT plan-1 C4 0.020 -2VT plan-1 C5 0.020 -2VT plan-1 C6 0.020 -2VT plan-1 C7 0.020 -2VT plan-1 H1 0.020 -2VT plan-1 H2 0.020 -2VT plan-1 H3 0.020 -2VT plan-1 H4 0.020 -2VT plan-1 H5 0.020 -2VT plan-1 N8 0.020 -2VT plan-1 N9 0.020 -2VT plan-2 C14 0.020 -2VT plan-2 C15 0.020 -2VT plan-2 C18 0.020 -2VT plan-2 C19 0.020 -2VT plan-2 H7 0.020 -2VT plan-2 H8 0.020 -2VT plan-2 N13 0.020 -2VT plan-2 N16 0.020 -2VT plan-2 N17 0.020 -2VT plan-3 C19 0.020 -2VT plan-3 C20 0.020 -2VT plan-3 C21 0.020 -2VT plan-3 C22 0.020 -2VT plan-3 C23 0.020 -2VT plan-3 C24 0.020 -2VT plan-3 C25 0.020 -2VT plan-3 C26 0.020 -2VT plan-3 H11 0.020 -2VT plan-3 H12 0.020 -2VT plan-3 H13 0.020 -2VT plan-3 H14 0.020 -2VT plan-4 C11 0.020 -2VT plan-4 C7 0.020 -2VT plan-4 N13 0.020 -2VT plan-4 O12 0.020 -2VT plan-5 C11 0.020 -2VT plan-5 C14 0.020 -2VT plan-5 H6 0.020 -2VT plan-5 N13 0.020 +2VT plan-1 C1 0.020 +2VT plan-1 C2 0.020 +2VT plan-1 C3 0.020 +2VT plan-1 C4 0.020 +2VT plan-1 C5 0.020 +2VT plan-1 C6 0.020 +2VT plan-1 C7 0.020 +2VT plan-1 H1 0.020 +2VT plan-1 H2 0.020 +2VT plan-1 H3 0.020 +2VT plan-1 H4 0.020 +2VT plan-1 N9 0.020 +2VT plan-2 C14 0.020 +2VT plan-2 C15 0.020 +2VT plan-2 C18 0.020 +2VT plan-2 C19 0.020 +2VT plan-2 H7 0.020 +2VT plan-2 H8 0.020 +2VT plan-2 N13 0.020 +2VT plan-2 N16 0.020 +2VT plan-2 N17 0.020 +2VT plan-3 C19 0.020 +2VT plan-3 C20 0.020 +2VT plan-3 C21 0.020 +2VT plan-3 C22 0.020 +2VT plan-3 C23 0.020 +2VT plan-3 C24 0.020 +2VT plan-3 C25 0.020 +2VT plan-3 C26 0.020 +2VT plan-3 H11 0.020 +2VT plan-3 H12 0.020 +2VT plan-3 H13 0.020 +2VT plan-3 H14 0.020 +2VT plan-4 C11 0.020 +2VT plan-4 C3 0.020 +2VT plan-4 C4 0.020 +2VT plan-4 C5 0.020 +2VT plan-4 C6 0.020 +2VT plan-4 C7 0.020 +2VT plan-4 H5 0.020 +2VT plan-4 N8 0.020 +2VT plan-4 N9 0.020 +2VT plan-5 C11 0.020 +2VT plan-5 C7 0.020 +2VT plan-5 N13 0.020 +2VT plan-5 O12 0.020 +2VT plan-6 C11 0.020 +2VT plan-6 C14 0.020 +2VT plan-6 H6 0.020 +2VT plan-6 N13 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2VT ring-1 C1 YES +2VT ring-1 C2 YES +2VT ring-1 C3 YES +2VT ring-1 C4 YES +2VT ring-1 C5 YES +2VT ring-1 C6 YES +2VT ring-2 C14 YES +2VT ring-2 C15 YES +2VT ring-2 N16 YES +2VT ring-2 N17 YES +2VT ring-2 C18 YES +2VT ring-3 C20 YES +2VT ring-3 C21 YES +2VT ring-3 C22 YES +2VT ring-3 C23 YES +2VT ring-3 C24 YES +2VT ring-3 C25 YES +2VT ring-4 C4 YES +2VT ring-4 C5 YES +2VT ring-4 C7 YES +2VT ring-4 N8 YES +2VT ring-4 N9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2VT SMILES ACDLabs 12.01 N#Cc1cccc(c1)Cn2ncc(c2)NC(=O)c3c4ccccc4nn3 -2VT InChI InChI 1.03 InChI=1S/C19H14N6O/c20-9-13-4-3-5-14(8-13)11-25-12-15(10-21-25)22-19(26)18-16-6-1-2-7-17(16)23-24-18/h1-8,10,12H,11H2,(H,22,26)(H,23,24) -2VT InChIKey InChI 1.03 QOSKBOUKENYWAA-UHFFFAOYSA-N -2VT SMILES_CANONICAL CACTVS 3.385 O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c3[nH]nc4ccccc34 -2VT SMILES CACTVS 3.385 O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c3[nH]nc4ccccc34 -2VT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1ccc2c(c1)c([nH]n2)C(=O)Nc3cnn(c3)Cc4cccc(c4)C#N -2VT SMILES "OpenEye OEToolkits" 1.7.6 c1ccc2c(c1)c([nH]n2)C(=O)Nc3cnn(c3)Cc4cccc(c4)C#N +2VT SMILES ACDLabs 12.01 "N#Cc1cccc(c1)Cn2ncc(c2)NC(=O)c3c4ccccc4nn3" +2VT InChI InChI 1.03 "InChI=1S/C19H14N6O/c20-9-13-4-3-5-14(8-13)11-25-12-15(10-21-25)22-19(26)18-16-6-1-2-7-17(16)23-24-18/h1-8,10,12H,11H2,(H,22,26)(H,23,24)" +2VT InChIKey InChI 1.03 QOSKBOUKENYWAA-UHFFFAOYSA-N +2VT SMILES_CANONICAL CACTVS 3.385 "O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c3[nH]nc4ccccc34" +2VT SMILES CACTVS 3.385 "O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c3[nH]nc4ccccc34" +2VT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c([nH]n2)C(=O)Nc3cnn(c3)Cc4cccc(c4)C#N" +2VT SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c([nH]n2)C(=O)Nc3cnn(c3)Cc4cccc(c4)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2VT acedrg 243 "dictionary generator" -2VT acedrg_database 11 "data source" -2VT rdkit 2017.03.2 "Chemoinformatics tool" -2VT refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2VT acedrg 326 "dictionary generator" +2VT acedrg_database 12 "data source" +2VT rdkit 2023.03.3 "Chemoinformatics tool" +2VT servalcat 0.4.120 'optimization tool' diff --git a/2/2VU.cif b/2/2VU.cif index 55b82c6d5..db26d040e 100644 --- a/2/2VU.cif +++ b/2/2VU.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,127 +7,181 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2VU 2VU N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide NON-POLYMER 47 31 . -# +2VU 2VU "N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide" NON-POLYMER 47 31 . + data_comp_2VU -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2VU C1 C CR16 0 -11.099 -28.889 56.307 -2VU C2 C CR16 0 -11.111 -27.570 56.738 -2VU C3 C CR6 0 -11.026 -26.526 55.828 -2VU C4 C CR16 0 -10.927 -26.826 54.476 -2VU C5 C CR6 0 -10.915 -28.148 54.041 -2VU C6 C CR16 0 -11.002 -29.185 54.961 -2VU C7 C CSP 0 -10.814 -28.433 52.640 -2VU N8 N NSP 0 -10.623 -28.642 51.523 -2VU C9 C CH2 0 -11.036 -25.090 56.291 -2VU N10 N NR5 0 -12.383 -24.559 56.474 -2VU C11 C CR15 0 -13.353 -24.410 55.558 -2VU C12 C CR5 0 -14.441 -23.866 56.213 -2VU C13 C CR15 0 -14.038 -23.713 57.538 -2VU N14 N NRD5 0 -12.792 -24.134 57.693 -2VU N15 N NH1 0 -15.685 -23.536 55.650 -2VU C16 C C 0 -16.913 -23.874 56.147 -2VU O17 O O 0 -17.077 -24.573 57.142 -2VU C18 C CR5 0 -18.074 -23.344 55.403 -2VU C19 C CR56 0 -19.370 -23.045 55.898 -2VU C20 C CR16 0 -20.022 -23.108 57.143 -2VU C21 C CR16 0 -21.339 -22.713 57.240 -2VU C22 C CR6 0 -22.043 -22.251 56.124 -2VU C23 C CR16 0 -21.408 -22.184 54.883 -2VU C24 C CR56 0 -20.080 -22.580 54.777 -2VU N25 N NR5 0 -19.234 -22.619 53.723 -2VU N27 N NRD5 0 -18.014 -23.083 54.087 -2VU C28 C CR5 0 -23.452 -21.838 56.260 -2VU C29 C CR15 0 -24.140 -20.918 55.486 -2VU N30 N NR5 0 -25.383 -20.862 55.961 -2VU N32 N NRD5 0 -25.553 -21.696 57.011 -2VU C33 C CR15 0 -24.388 -22.298 57.203 -2VU H1 H H 0 -11.158 -29.585 56.934 -2VU H2 H H 0 -11.177 -27.380 57.661 -2VU H3 H H 0 -10.868 -26.124 53.848 -2VU H4 H H 0 -10.994 -30.081 54.673 -2VU H5 H H 0 -10.568 -24.538 55.633 -2VU H6 H H 0 -10.550 -25.024 57.137 -2VU H7 H H 0 -13.294 -24.637 54.643 -2VU H8 H H 0 -14.550 -23.365 58.257 -2VU H9 H H 0 -15.671 -23.071 54.910 -2VU H10 H H 0 -19.560 -23.417 57.904 -2VU H11 H H 0 -21.768 -22.756 58.070 -2VU H12 H H 0 -21.880 -21.875 54.135 -2VU H13 H H 0 -19.397 -22.390 52.894 -2VU H14 H H 0 -23.795 -20.427 54.760 -2VU H15 H H 0 -26.038 -20.344 55.642 -2VU H16 H H 0 -24.235 -22.934 57.882 +2VU C1 C1 C CR16 0 -10.584 -28.896 56.095 +2VU C2 C2 C CR16 0 -10.662 -27.610 56.603 +2VU C3 C3 C CR6 0 -10.794 -26.520 55.758 +2VU C4 C4 C CR16 0 -10.853 -26.747 54.391 +2VU C5 C5 C CR6 0 -10.775 -28.034 53.881 +2VU C6 C6 C CR16 0 -10.640 -29.116 54.733 +2VU C7 C7 C CSP 0 -10.837 -28.241 52.457 +2VU N8 N8 N NSP 0 -10.885 -28.404 51.327 +2VU C9 C9 C CH2 0 -10.882 -25.117 56.307 +2VU N10 N10 N NH0 0 -12.256 -24.703 56.556 +2VU C11 C11 C CR15 0 -13.213 -24.400 55.674 +2VU C12 C12 C CR5 0 -14.338 -24.068 56.392 +2VU C13 C13 C CR15 0 -13.966 -24.205 57.731 +2VU N14 N14 N N20 0 -12.701 -24.589 57.823 +2VU N15 N15 N NH1 0 -15.584 -23.687 55.849 +2VU C16 C16 C C 0 -16.753 -23.334 56.500 +2VU O17 O17 O O 0 -16.844 -23.243 57.723 +2VU C18 C18 C CR5 0 -17.929 -23.079 55.643 +2VU C19 C19 C CR56 0 -19.265 -22.771 56.046 +2VU C20 C20 C CR16 0 -19.926 -22.594 57.275 +2VU C21 C21 C CR16 0 -21.264 -22.294 57.278 +2VU C22 C22 C CR6 0 -22.005 -22.154 56.071 +2VU C23 C23 C CR16 0 -21.340 -22.330 54.855 +2VU C24 C24 C CR56 0 -19.984 -22.636 54.852 +2VU N25 N25 N NH1 0 -19.088 -22.860 53.846 +2VU N27 N27 N N20 0 -17.859 -23.131 54.306 +2VU C28 C28 C CR5 0 -23.446 -21.832 56.112 +2VU C29 C29 C CR15 0 -24.334 -21.665 55.041 +2VU N30 N30 N NH1 0 -25.538 -21.384 55.552 +2VU N32 N32 N N20 0 -25.518 -21.352 56.889 +2VU C33 C33 C CR15 0 -24.264 -21.621 57.228 +2VU H1 H1 H H 0 -10.492 -29.623 56.681 +2VU H2 H2 H H 0 -10.621 -27.474 57.536 +2VU H3 H3 H H 0 -10.945 -26.013 53.803 +2VU H4 H4 H H 0 -10.587 -29.993 54.392 +2VU H5 H5 H H 0 -10.475 -24.493 55.671 +2VU H6 H6 H H 0 -10.375 -25.063 57.144 +2VU H7 H7 H H 0 -13.127 -24.411 54.731 +2VU H8 H8 H H 0 -14.502 -24.055 58.500 +2VU H9 H9 H H 0 -15.600 -23.678 54.984 +2VU H10 H10 H H 0 -19.455 -22.682 58.087 +2VU H11 H11 H H 0 -21.699 -22.178 58.102 +2VU H12 H12 H H 0 -21.809 -22.245 54.043 +2VU H13 H13 H H 0 -19.262 -22.841 52.986 +2VU H14 H14 H H 0 -24.143 -21.733 54.106 +2VU H15 H15 H H 0 -26.282 -21.231 55.080 +2VU H16 H16 H H 0 -23.981 -21.659 58.139 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2VU C1 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|C<4>} +2VU C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +2VU C3 C[6a](C[6a]C[6a]H)2(CN[5a]HH){1|C<2>,1|C<3>,1|H<1>} +2VU C4 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +2VU C5 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|H<1>} +2VU C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +2VU C7 C(C[6a]C[6a]2)(N) +2VU N8 N(CC[6a]) +2VU C9 C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2 +2VU N10 N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]HH){1|H<1>,1|N<3>} +2VU C11 C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(H){1|H<1>} +2VU C12 C[5a](C[5a]N[5a]H)2(NCH){1|C<4>} +2VU C13 C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<4>,1|H<1>} +2VU N14 N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|H<1>,1|N<3>} +2VU N15 N(C[5a]C[5a]2)(CC[5a]O)(H) +2VU C16 C(C[5a]C[5a,6a]N[5a])(NC[5a]H)(O) +2VU O17 O(CC[5a]N) +2VU C18 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CNO){2|C<3>,2|H<1>} +2VU C19 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<3>,3|H<1>} +2VU C20 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|N<2>,1|N<3>,3|C<3>} +2VU C21 C[6a](C[6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(H){1|H<1>,4|C<3>} +2VU C22 C[6a](C[6a]C[5a,6a]H)(C[5a]C[5a]2)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|N<3>,3|H<1>} +2VU C23 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[5a]C[6a])(H){1|N<2>,2|H<1>,4|C<3>} +2VU C24 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]H){1|H<1>,3|C<3>} +2VU N25 N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){1|H<1>,3|C<3>} +2VU N27 N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){2|C<3>} +2VU C28 C[5a](C[5a]N[5a]H)2(C[6a]C[6a]2){2|C<3>,3|H<1>} +2VU C29 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(H){1|H<1>,2|C<3>} +2VU N30 N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>} +2VU N32 N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>} +2VU C33 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){2|C<3>,2|H<1>} +2VU H1 H(C[6a]C[6a]2) +2VU H2 H(C[6a]C[6a]2) +2VU H3 H(C[6a]C[6a]2) +2VU H4 H(C[6a]C[6a]2) +2VU H5 H(CC[6a]N[5a]H) +2VU H6 H(CC[6a]N[5a]H) +2VU H7 H(C[5a]C[5a]N[5a]) +2VU H8 H(C[5a]C[5a]N[5a]) +2VU H9 H(NC[5a]C) +2VU H10 H(C[6a]C[5a,6a]C[6a]) +2VU H11 H(C[6a]C[6a]2) +2VU H12 H(C[6a]C[5a,6a]C[6a]) +2VU H13 H(N[5a]C[5a,6a]N[5a]) +2VU H14 H(C[5a]C[5a]N[5a]) +2VU H15 H(N[5a]C[5a]N[5a]) +2VU H16 H(C[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2VU C7 N8 TRIPLE n 1.149 0.0200 1.149 0.0200 -2VU C5 C7 SINGLE n 1.433 0.0140 1.433 0.0140 -2VU N25 N27 SINGLE y 1.352 0.0123 1.352 0.0123 -2VU C24 N25 SINGLE y 1.352 0.0101 1.352 0.0101 -2VU C18 N27 DOUBLE y 1.341 0.0100 1.341 0.0100 -2VU C4 C5 DOUBLE y 1.389 0.0100 1.389 0.0100 -2VU C5 C6 SINGLE y 1.384 0.0119 1.384 0.0119 -2VU C3 C4 SINGLE y 1.385 0.0100 1.385 0.0100 -2VU C23 C24 DOUBLE y 1.387 0.0100 1.387 0.0100 -2VU C19 C24 SINGLE y 1.407 0.0100 1.407 0.0100 -2VU C22 C23 SINGLE y 1.391 0.0100 1.391 0.0100 -2VU C1 C6 DOUBLE y 1.377 0.0109 1.377 0.0109 -2VU C18 C19 SINGLE y 1.421 0.0100 1.421 0.0100 -2VU C16 C18 SINGLE n 1.475 0.0100 1.475 0.0100 -2VU N15 C16 SINGLE n 1.361 0.0130 1.361 0.0130 -2VU C12 N15 SINGLE n 1.404 0.0100 1.404 0.0100 -2VU C29 N30 SINGLE y 1.331 0.0100 1.331 0.0100 -2VU C28 C29 DOUBLE y 1.391 0.0200 1.391 0.0200 -2VU C11 C12 DOUBLE y 1.390 0.0200 1.390 0.0200 -2VU N10 C11 SINGLE y 1.343 0.0100 1.343 0.0100 -2VU C19 C20 DOUBLE y 1.404 0.0100 1.404 0.0100 -2VU C3 C9 SINGLE n 1.509 0.0100 1.509 0.0100 -2VU C2 C3 DOUBLE y 1.384 0.0100 1.384 0.0100 -2VU C16 O17 DOUBLE n 1.226 0.0100 1.226 0.0100 -2VU C22 C28 SINGLE n 1.472 0.0100 1.472 0.0100 -2VU C21 C22 DOUBLE y 1.391 0.0100 1.391 0.0100 -2VU N30 N32 SINGLE y 1.350 0.0100 1.350 0.0100 -2VU C12 C13 SINGLE y 1.396 0.0200 1.396 0.0200 -2VU C9 N10 SINGLE n 1.458 0.0100 1.458 0.0100 -2VU C28 C33 SINGLE y 1.407 0.0109 1.407 0.0109 -2VU C1 C2 SINGLE y 1.383 0.0105 1.383 0.0105 -2VU N10 N14 SINGLE y 1.352 0.0100 1.352 0.0100 -2VU C20 C21 SINGLE y 1.373 0.0102 1.373 0.0102 -2VU N32 C33 DOUBLE y 1.323 0.0100 1.323 0.0100 -2VU C13 N14 DOUBLE y 1.323 0.0100 1.323 0.0100 -2VU C1 H1 SINGLE n 1.082 0.0130 0.938 0.0101 -2VU C2 H2 SINGLE n 1.082 0.0130 0.944 0.0174 -2VU C4 H3 SINGLE n 1.082 0.0130 0.944 0.0123 -2VU C6 H4 SINGLE n 1.082 0.0130 0.941 0.0168 -2VU C9 H5 SINGLE n 1.089 0.0100 0.978 0.0118 -2VU C9 H6 SINGLE n 1.089 0.0100 0.978 0.0118 -2VU C11 H7 SINGLE n 1.082 0.0130 0.945 0.0191 -2VU C13 H8 SINGLE n 1.082 0.0130 0.949 0.0120 -2VU N15 H9 SINGLE n 1.016 0.0100 0.872 0.0200 -2VU C20 H10 SINGLE n 1.082 0.0130 0.942 0.0182 -2VU C21 H11 SINGLE n 1.082 0.0130 0.935 0.0100 -2VU C23 H12 SINGLE n 1.082 0.0130 0.937 0.0100 -2VU N25 H13 SINGLE n 1.016 0.0100 0.876 0.0200 -2VU C29 H14 SINGLE n 1.082 0.0130 0.942 0.0200 -2VU N30 H15 SINGLE n 1.016 0.0100 0.894 0.0200 -2VU C33 H16 SINGLE n 1.082 0.0130 0.943 0.0100 +2VU C7 N8 TRIPLE n 1.143 0.0104 1.143 0.0104 +2VU C5 C7 SINGLE n 1.440 0.0100 1.440 0.0100 +2VU N25 N27 SINGLE y 1.337 0.0200 1.337 0.0200 +2VU C24 N25 SINGLE y 1.364 0.0200 1.364 0.0200 +2VU C18 N27 DOUBLE y 1.337 0.0174 1.337 0.0174 +2VU C4 C5 DOUBLE y 1.388 0.0100 1.388 0.0100 +2VU C5 C6 SINGLE y 1.384 0.0100 1.384 0.0100 +2VU C3 C4 SINGLE y 1.387 0.0100 1.387 0.0100 +2VU C23 C24 DOUBLE y 1.391 0.0130 1.391 0.0130 +2VU C19 C24 SINGLE y 1.402 0.0100 1.402 0.0100 +2VU C22 C23 SINGLE y 1.394 0.0100 1.394 0.0100 +2VU C1 C6 DOUBLE y 1.380 0.0112 1.380 0.0112 +2VU C18 C19 SINGLE y 1.427 0.0100 1.427 0.0100 +2VU C16 C18 SINGLE n 1.471 0.0119 1.471 0.0119 +2VU N15 C16 SINGLE n 1.367 0.0173 1.367 0.0173 +2VU C12 N15 SINGLE n 1.408 0.0100 1.408 0.0100 +2VU C29 N30 SINGLE y 1.339 0.0100 1.339 0.0100 +2VU C28 C29 DOUBLE y 1.392 0.0178 1.392 0.0178 +2VU C11 C12 DOUBLE y 1.375 0.0100 1.375 0.0100 +2VU N10 C11 SINGLE y 1.336 0.0100 1.336 0.0100 +2VU C19 C20 DOUBLE y 1.407 0.0100 1.407 0.0100 +2VU C3 C9 SINGLE n 1.508 0.0100 1.508 0.0100 +2VU C2 C3 DOUBLE y 1.384 0.0100 1.384 0.0100 +2VU C16 O17 DOUBLE n 1.229 0.0105 1.229 0.0105 +2VU C22 C28 SINGLE n 1.468 0.0100 1.468 0.0100 +2VU C21 C22 DOUBLE y 1.411 0.0173 1.411 0.0173 +2VU N30 N32 SINGLE y 1.340 0.0113 1.340 0.0113 +2VU C12 C13 SINGLE y 1.393 0.0200 1.393 0.0200 +2VU C9 N10 SINGLE n 1.456 0.0104 1.456 0.0104 +2VU C28 C33 SINGLE y 1.395 0.0100 1.395 0.0100 +2VU C1 C2 SINGLE y 1.383 0.0130 1.383 0.0130 +2VU N10 N14 SINGLE y 1.347 0.0100 1.347 0.0100 +2VU C20 C21 SINGLE y 1.371 0.0121 1.371 0.0121 +2VU N32 C33 DOUBLE y 1.326 0.0100 1.326 0.0100 +2VU C13 N14 DOUBLE y 1.326 0.0100 1.326 0.0100 +2VU C1 H1 SINGLE n 1.085 0.0150 0.938 0.0100 +2VU C2 H2 SINGLE n 1.085 0.0150 0.944 0.0143 +2VU C4 H3 SINGLE n 1.085 0.0150 0.945 0.0132 +2VU C6 H4 SINGLE n 1.085 0.0150 0.943 0.0163 +2VU C9 H5 SINGLE n 1.092 0.0100 0.979 0.0121 +2VU C9 H6 SINGLE n 1.092 0.0100 0.979 0.0121 +2VU C11 H7 SINGLE n 1.085 0.0150 0.947 0.0146 +2VU C13 H8 SINGLE n 1.085 0.0150 0.950 0.0144 +2VU N15 H9 SINGLE n 1.013 0.0120 0.863 0.0200 +2VU C20 H10 SINGLE n 1.085 0.0150 0.943 0.0168 +2VU C21 H11 SINGLE n 1.085 0.0150 0.940 0.0101 +2VU C23 H12 SINGLE n 1.085 0.0150 0.942 0.0103 +2VU N25 H13 SINGLE n 1.013 0.0120 0.877 0.0200 +2VU C29 H14 SINGLE n 1.085 0.0150 0.957 0.0166 +2VU N30 H15 SINGLE n 1.013 0.0120 0.894 0.0200 +2VU C33 H16 SINGLE n 1.085 0.0150 0.954 0.0103 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -136,88 +189,89 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2VU C6 C1 C2 119.990 1.50 -2VU C6 C1 H1 120.005 1.50 -2VU C2 C1 H1 120.005 1.50 -2VU C3 C2 C1 120.517 1.50 -2VU C3 C2 H2 119.738 1.50 -2VU C1 C2 H2 119.745 1.50 -2VU C4 C3 C9 120.217 1.50 -2VU C4 C3 C2 118.963 1.50 -2VU C9 C3 C2 120.820 1.50 -2VU C5 C4 C3 121.089 1.50 -2VU C5 C4 H3 119.612 1.50 -2VU C3 C4 H3 119.298 1.50 -2VU C7 C5 C4 119.590 1.50 -2VU C7 C5 C6 120.049 1.50 -2VU C4 C5 C6 120.361 1.50 -2VU C5 C6 C1 119.080 1.50 -2VU C5 C6 H4 120.700 1.50 -2VU C1 C6 H4 120.220 1.50 -2VU N8 C7 C5 177.968 1.50 -2VU C3 C9 N10 112.843 1.50 -2VU C3 C9 H5 109.138 1.50 -2VU C3 C9 H6 109.138 1.50 -2VU N10 C9 H5 108.809 1.50 -2VU N10 C9 H6 108.809 1.50 -2VU H5 C9 H6 107.929 1.50 -2VU C11 N10 C9 128.669 1.50 -2VU C11 N10 N14 110.961 1.50 -2VU C9 N10 N14 120.370 1.50 -2VU C12 C11 N10 107.511 1.50 -2VU C12 C11 H7 126.697 2.60 -2VU N10 C11 H7 125.791 2.21 -2VU N15 C12 C11 126.448 3.00 -2VU N15 C12 C13 127.136 2.73 -2VU C11 C12 C13 106.416 1.50 -2VU C12 C13 N14 110.139 1.50 -2VU C12 C13 H8 127.402 2.33 -2VU N14 C13 H8 122.458 2.56 -2VU N10 N14 C13 104.972 1.50 -2VU C16 N15 C12 125.281 2.23 -2VU C16 N15 H9 116.567 2.52 -2VU C12 N15 H9 118.152 2.72 -2VU C18 C16 N15 115.031 1.50 -2VU C18 C16 O17 121.193 1.50 -2VU N15 C16 O17 123.776 1.77 -2VU N27 C18 C19 110.592 1.50 -2VU N27 C18 C16 121.096 2.60 -2VU C19 C18 C16 128.313 3.00 -2VU C24 C19 C18 105.181 1.50 -2VU C24 C19 C20 119.470 1.50 -2VU C18 C19 C20 135.349 1.50 -2VU C19 C20 C21 119.158 1.50 -2VU C19 C20 H10 120.345 1.50 -2VU C21 C20 H10 120.497 1.50 -2VU C22 C21 C20 120.467 1.50 -2VU C22 C21 H11 119.731 1.50 -2VU C20 C21 H11 119.802 1.50 -2VU C23 C22 C28 120.301 1.50 -2VU C23 C22 C21 119.628 1.64 -2VU C28 C22 C21 120.072 1.50 -2VU C24 C23 C22 119.462 1.58 -2VU C24 C23 H12 121.118 1.50 -2VU C22 C23 H12 119.420 1.50 -2VU N25 C24 C23 131.014 1.50 -2VU N25 C24 C19 107.171 1.50 -2VU C23 C24 C19 121.815 1.50 -2VU N27 N25 C24 110.896 1.50 -2VU N27 N25 H13 121.000 3.00 -2VU C24 N25 H13 128.104 2.98 -2VU N25 N27 C18 106.161 1.50 -2VU C29 C28 C22 126.820 2.59 -2VU C29 C28 C33 106.412 1.50 -2VU C22 C28 C33 126.767 2.56 -2VU N30 C29 C28 107.341 1.50 -2VU N30 C29 H14 126.329 1.72 -2VU C28 C29 H14 126.331 1.51 -2VU C29 N30 N32 111.122 1.50 -2VU C29 N30 H15 125.785 2.30 -2VU N32 N30 H15 123.093 2.09 -2VU N30 N32 C33 105.367 1.50 -2VU C28 C33 N32 109.758 1.50 -2VU C28 C33 H16 126.607 3.00 -2VU N32 C33 H16 123.635 2.33 +2VU C6 C1 C2 120.136 1.50 +2VU C6 C1 H1 119.932 1.50 +2VU C2 C1 H1 119.932 1.50 +2VU C3 C2 C1 120.556 1.50 +2VU C3 C2 H2 119.715 1.50 +2VU C1 C2 H2 119.730 1.50 +2VU C4 C3 C9 120.438 1.54 +2VU C4 C3 C2 118.787 1.50 +2VU C9 C3 C2 120.775 1.62 +2VU C5 C4 C3 120.998 1.50 +2VU C5 C4 H3 119.759 1.50 +2VU C3 C4 H3 119.243 1.50 +2VU C7 C5 C4 119.514 1.50 +2VU C7 C5 C6 119.990 1.50 +2VU C4 C5 C6 120.496 1.50 +2VU C5 C6 C1 119.027 1.50 +2VU C5 C6 H4 120.701 1.50 +2VU C1 C6 H4 120.272 1.50 +2VU N8 C7 C5 180.000 3.00 +2VU C3 C9 N10 112.570 1.50 +2VU C3 C9 H5 109.157 1.50 +2VU C3 C9 H6 109.157 1.50 +2VU N10 C9 H5 108.870 1.50 +2VU N10 C9 H6 108.870 1.50 +2VU H5 C9 H6 107.955 1.50 +2VU C11 N10 C9 129.263 1.50 +2VU C11 N10 N14 110.779 1.50 +2VU C9 N10 N14 119.958 1.50 +2VU C12 C11 N10 106.594 1.50 +2VU C12 C11 H7 126.981 3.00 +2VU N10 C11 H7 126.425 3.00 +2VU N15 C12 C11 126.519 1.50 +2VU N15 C12 C13 125.672 3.00 +2VU C11 C12 C13 107.809 3.00 +2VU C12 C13 N14 109.992 1.50 +2VU C12 C13 H8 127.093 3.00 +2VU N14 C13 H8 122.914 3.00 +2VU N10 N14 C13 104.826 1.50 +2VU C16 N15 C12 124.211 3.00 +2VU C16 N15 H9 118.506 2.48 +2VU C12 N15 H9 117.283 3.00 +2VU C18 C16 N15 115.515 1.88 +2VU C18 C16 O17 121.224 1.50 +2VU N15 C16 O17 123.261 2.73 +2VU N27 C18 C19 110.401 1.50 +2VU N27 C18 C16 121.610 1.50 +2VU C19 C18 C16 127.989 1.50 +2VU C24 C19 C18 105.221 1.50 +2VU C24 C19 C20 119.645 1.50 +2VU C18 C19 C20 135.133 1.50 +2VU C19 C20 C21 118.647 1.50 +2VU C19 C20 H10 120.641 1.50 +2VU C21 C20 H10 120.712 1.50 +2VU C22 C21 C20 121.178 1.50 +2VU C22 C21 H11 119.331 1.50 +2VU C20 C21 H11 119.492 1.50 +2VU C23 C22 C28 120.998 2.12 +2VU C23 C22 C21 119.823 1.50 +2VU C28 C22 C21 119.179 3.00 +2VU C24 C23 C22 119.237 2.56 +2VU C24 C23 H12 120.768 1.50 +2VU C22 C23 H12 119.994 1.50 +2VU N25 C24 C23 132.645 2.43 +2VU N25 C24 C19 105.885 2.07 +2VU C23 C24 C19 121.470 1.50 +2VU N27 N25 C24 112.118 1.50 +2VU N27 N25 H13 121.684 3.00 +2VU C24 N25 H13 126.198 3.00 +2VU N25 N27 C18 106.374 1.50 +2VU C29 C28 C22 128.300 3.00 +2VU C29 C28 C33 103.652 1.50 +2VU C22 C28 C33 128.048 1.64 +2VU N30 C29 C28 107.463 1.50 +2VU N30 C29 H14 125.175 3.00 +2VU C28 C29 H14 127.362 3.00 +2VU C29 N30 N32 112.168 1.50 +2VU C29 N30 H15 125.586 3.00 +2VU N32 N30 H15 122.246 3.00 +2VU N30 N32 C33 105.222 1.51 +2VU C28 C33 N32 111.495 1.50 +2VU C28 C33 H16 124.738 3.00 +2VU N32 C33 H16 123.767 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -228,116 +282,157 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2VU const_87 C6 C1 C2 C3 0.000 10.0 2 -2VU const_43 C2 C1 C6 C5 0.000 10.0 2 -2VU const_sp2_sp2_6 N10 C11 C12 N15 180.000 5.0 2 -2VU const_11 N15 C12 C13 N14 180.000 10.0 2 -2VU sp2_sp2_9 C11 C12 N15 C16 180.000 5.0 2 -2VU const_13 C12 C13 N14 N10 0.000 10.0 2 -2VU sp2_sp2_7 O17 C16 N15 C12 0.000 5.0 2 -2VU sp2_sp2_2 N15 C16 C18 N27 0.000 5.0 2 -2VU const_77 C16 C18 C19 C24 180.000 10.0 2 -2VU const_16 C16 C18 N27 N25 180.000 10.0 2 -2VU const_79 C24 C19 C20 C21 0.000 10.0 2 -2VU const_23 C18 C19 C24 N25 0.000 10.0 2 -2VU const_39 C19 C20 C21 C22 0.000 10.0 2 -2VU const_60 C1 C2 C3 C9 180.000 10.0 2 -2VU const_35 C20 C21 C22 C23 0.000 10.0 2 -2VU const_33 C28 C22 C23 C24 180.000 10.0 2 -2VU sp2_sp2_13 C23 C22 C28 C29 180.000 5.0 2 -2VU const_28 C22 C23 C24 N25 180.000 10.0 2 -2VU const_21 C23 C24 N25 N27 180.000 10.0 2 -2VU const_17 C24 N25 N27 C18 0.000 10.0 2 -2VU const_65 C22 C28 C29 N30 180.000 10.0 2 -2VU const_83 C29 C28 C33 N32 0.000 10.0 2 -2VU const_67 C28 C29 N30 N32 0.000 10.0 2 -2VU const_71 C29 N30 N32 C33 0.000 10.0 2 -2VU const_73 C28 C33 N32 N30 0.000 10.0 2 -2VU const_57 C9 C3 C4 C5 180.000 10.0 2 -2VU sp2_sp3_2 C4 C3 C9 N10 -90.000 10.0 6 -2VU const_52 C3 C4 C5 C7 180.000 10.0 2 -2VU const_49 C7 C5 C6 C1 180.000 10.0 2 -2VU other_tor_1 N8 C7 C5 C4 90.000 10.0 1 -2VU sp2_sp3_8 C11 N10 C9 C3 -90.000 10.0 6 -2VU const_sp2_sp2_2 C12 C11 N10 C9 180.000 5.0 2 -2VU const_92 C9 N10 N14 C13 180.000 10.0 2 +2VU const_0 C6 C1 C2 C3 0.000 0.0 1 +2VU const_1 C2 C1 C6 C5 0.000 0.0 1 +2VU const_2 N10 C11 C12 N15 180.000 0.0 1 +2VU const_3 N15 C12 C13 N14 180.000 0.0 1 +2VU sp2_sp2_1 C11 C12 N15 C16 180.000 5.0 2 +2VU const_4 C12 C13 N14 N10 0.000 0.0 1 +2VU sp2_sp2_2 O17 C16 N15 C12 0.000 5.0 2 +2VU sp2_sp2_3 N15 C16 C18 N27 0.000 5.0 2 +2VU const_5 C16 C18 C19 C24 180.000 0.0 1 +2VU const_6 C16 C18 N27 N25 180.000 0.0 1 +2VU const_7 C24 C19 C20 C21 0.000 0.0 1 +2VU const_8 C18 C19 C24 N25 0.000 0.0 1 +2VU const_9 C19 C20 C21 C22 0.000 0.0 1 +2VU const_10 C1 C2 C3 C9 180.000 0.0 1 +2VU const_11 C20 C21 C22 C23 0.000 0.0 1 +2VU const_12 C28 C22 C23 C24 180.000 0.0 1 +2VU sp2_sp2_4 C23 C22 C28 C29 180.000 5.0 2 +2VU const_13 C22 C23 C24 N25 180.000 0.0 1 +2VU const_14 C23 C24 N25 N27 180.000 0.0 1 +2VU const_15 C24 N25 N27 C18 0.000 0.0 1 +2VU const_16 C22 C28 C29 N30 180.000 0.0 1 +2VU const_17 C29 C28 C33 N32 0.000 0.0 1 +2VU const_18 C28 C29 N30 N32 0.000 0.0 1 +2VU const_19 C29 N30 N32 C33 0.000 0.0 1 +2VU const_20 C28 C33 N32 N30 0.000 0.0 1 +2VU const_21 C9 C3 C4 C5 180.000 0.0 1 +2VU sp2_sp3_1 C4 C3 C9 N10 -90.000 20.0 6 +2VU const_22 C3 C4 C5 C7 180.000 0.0 1 +2VU const_23 C7 C5 C6 C1 180.000 0.0 1 +2VU sp2_sp3_2 C11 N10 C9 C3 -90.000 20.0 6 +2VU const_24 C12 C11 N10 C9 180.000 0.0 1 +2VU const_25 C9 N10 N14 C13 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2VU plan-1 C16 0.020 -2VU plan-1 C18 0.020 -2VU plan-1 C19 0.020 -2VU plan-1 C20 0.020 -2VU plan-1 C21 0.020 -2VU plan-1 C22 0.020 -2VU plan-1 C23 0.020 -2VU plan-1 C24 0.020 -2VU plan-1 C28 0.020 -2VU plan-1 H10 0.020 -2VU plan-1 H11 0.020 -2VU plan-1 H12 0.020 -2VU plan-1 H13 0.020 -2VU plan-1 N25 0.020 -2VU plan-1 N27 0.020 -2VU plan-2 C1 0.020 -2VU plan-2 C2 0.020 -2VU plan-2 C3 0.020 -2VU plan-2 C4 0.020 -2VU plan-2 C5 0.020 -2VU plan-2 C6 0.020 -2VU plan-2 C7 0.020 -2VU plan-2 C9 0.020 -2VU plan-2 H1 0.020 -2VU plan-2 H2 0.020 -2VU plan-2 H3 0.020 -2VU plan-2 H4 0.020 -2VU plan-3 C11 0.020 -2VU plan-3 C12 0.020 -2VU plan-3 C13 0.020 -2VU plan-3 C9 0.020 -2VU plan-3 H7 0.020 -2VU plan-3 H8 0.020 -2VU plan-3 N10 0.020 -2VU plan-3 N14 0.020 -2VU plan-3 N15 0.020 -2VU plan-4 C22 0.020 -2VU plan-4 C28 0.020 -2VU plan-4 C29 0.020 -2VU plan-4 C33 0.020 -2VU plan-4 H14 0.020 -2VU plan-4 H15 0.020 -2VU plan-4 H16 0.020 -2VU plan-4 N30 0.020 -2VU plan-4 N32 0.020 -2VU plan-5 C12 0.020 -2VU plan-5 C16 0.020 -2VU plan-5 H9 0.020 -2VU plan-5 N15 0.020 -2VU plan-6 C16 0.020 -2VU plan-6 C18 0.020 -2VU plan-6 N15 0.020 -2VU plan-6 O17 0.020 +2VU plan-1 C1 0.020 +2VU plan-1 C2 0.020 +2VU plan-1 C3 0.020 +2VU plan-1 C4 0.020 +2VU plan-1 C5 0.020 +2VU plan-1 C6 0.020 +2VU plan-1 C7 0.020 +2VU plan-1 C9 0.020 +2VU plan-1 H1 0.020 +2VU plan-1 H2 0.020 +2VU plan-1 H3 0.020 +2VU plan-1 H4 0.020 +2VU plan-2 C11 0.020 +2VU plan-2 C12 0.020 +2VU plan-2 C13 0.020 +2VU plan-2 C9 0.020 +2VU plan-2 H7 0.020 +2VU plan-2 H8 0.020 +2VU plan-2 N10 0.020 +2VU plan-2 N14 0.020 +2VU plan-2 N15 0.020 +2VU plan-3 C16 0.020 +2VU plan-3 C18 0.020 +2VU plan-3 C19 0.020 +2VU plan-3 C20 0.020 +2VU plan-3 C23 0.020 +2VU plan-3 C24 0.020 +2VU plan-3 H13 0.020 +2VU plan-3 N25 0.020 +2VU plan-3 N27 0.020 +2VU plan-4 C18 0.020 +2VU plan-4 C19 0.020 +2VU plan-4 C20 0.020 +2VU plan-4 C21 0.020 +2VU plan-4 C22 0.020 +2VU plan-4 C23 0.020 +2VU plan-4 C24 0.020 +2VU plan-4 C28 0.020 +2VU plan-4 H10 0.020 +2VU plan-4 H11 0.020 +2VU plan-4 H12 0.020 +2VU plan-4 N25 0.020 +2VU plan-5 C22 0.020 +2VU plan-5 C28 0.020 +2VU plan-5 C29 0.020 +2VU plan-5 C33 0.020 +2VU plan-5 H14 0.020 +2VU plan-5 H15 0.020 +2VU plan-5 H16 0.020 +2VU plan-5 N30 0.020 +2VU plan-5 N32 0.020 +2VU plan-6 C12 0.020 +2VU plan-6 C16 0.020 +2VU plan-6 H9 0.020 +2VU plan-6 N15 0.020 +2VU plan-7 C16 0.020 +2VU plan-7 C18 0.020 +2VU plan-7 N15 0.020 +2VU plan-7 O17 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2VU ring-1 C1 YES +2VU ring-1 C2 YES +2VU ring-1 C3 YES +2VU ring-1 C4 YES +2VU ring-1 C5 YES +2VU ring-1 C6 YES +2VU ring-2 N10 YES +2VU ring-2 C11 YES +2VU ring-2 C12 YES +2VU ring-2 C13 YES +2VU ring-2 N14 YES +2VU ring-3 C18 YES +2VU ring-3 C19 YES +2VU ring-3 C24 YES +2VU ring-3 N25 YES +2VU ring-3 N27 YES +2VU ring-4 C19 YES +2VU ring-4 C20 YES +2VU ring-4 C21 YES +2VU ring-4 C22 YES +2VU ring-4 C23 YES +2VU ring-4 C24 YES +2VU ring-5 C28 YES +2VU ring-5 C29 YES +2VU ring-5 N30 YES +2VU ring-5 N32 YES +2VU ring-5 C33 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2VU SMILES ACDLabs 12.01 N#Cc1cccc(c1)Cn2ncc(c2)NC(=O)c5nnc4cc(c3cnnc3)ccc45 -2VU InChI InChI 1.03 InChI=1S/C22H16N8O/c23-8-14-2-1-3-15(6-14)12-30-13-18(11-26-30)27-22(31)21-19-5-4-16(7-20(19)28-29-21)17-9-24-25-10-17/h1-7,9-11,13H,12H2,(H,24,25)(H,27,31)(H,28,29) -2VU InChIKey InChI 1.03 LBYBJJIMARLHMV-UHFFFAOYSA-N -2VU SMILES_CANONICAL CACTVS 3.385 O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c3n[nH]c4cc(ccc34)c5c[nH]nc5 -2VU SMILES CACTVS 3.385 O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c3n[nH]c4cc(ccc34)c5c[nH]nc5 -2VU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(cc(c1)C#N)Cn2cc(cn2)NC(=O)c3c4ccc(cc4[nH]n3)c5c[nH]nc5 -2VU SMILES "OpenEye OEToolkits" 1.7.6 c1cc(cc(c1)C#N)Cn2cc(cn2)NC(=O)c3c4ccc(cc4[nH]n3)c5c[nH]nc5 +2VU SMILES ACDLabs 12.01 "N#Cc1cccc(c1)Cn2ncc(c2)NC(=O)c5nnc4cc(c3cnnc3)ccc45" +2VU InChI InChI 1.03 "InChI=1S/C22H16N8O/c23-8-14-2-1-3-15(6-14)12-30-13-18(11-26-30)27-22(31)21-19-5-4-16(7-20(19)28-29-21)17-9-24-25-10-17/h1-7,9-11,13H,12H2,(H,24,25)(H,27,31)(H,28,29)" +2VU InChIKey InChI 1.03 LBYBJJIMARLHMV-UHFFFAOYSA-N +2VU SMILES_CANONICAL CACTVS 3.385 "O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c3n[nH]c4cc(ccc34)c5c[nH]nc5" +2VU SMILES CACTVS 3.385 "O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c3n[nH]c4cc(ccc34)c5c[nH]nc5" +2VU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)C#N)Cn2cc(cn2)NC(=O)c3c4ccc(cc4[nH]n3)c5c[nH]nc5" +2VU SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)C#N)Cn2cc(cn2)NC(=O)c3c4ccc(cc4[nH]n3)c5c[nH]nc5" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2VU acedrg 243 "dictionary generator" -2VU acedrg_database 11 "data source" -2VU rdkit 2017.03.2 "Chemoinformatics tool" -2VU refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2VU acedrg 326 "dictionary generator" +2VU acedrg_database 12 "data source" +2VU rdkit 2023.03.3 "Chemoinformatics tool" +2VU servalcat 0.4.120 'optimization tool' diff --git a/2/2WQ.cif b/2/2WQ.cif index d048c1919..23d1d78a8 100644 --- a/2/2WQ.cif +++ b/2/2WQ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,83 +7,117 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2WQ 2WQ "[5-fluoro-2-(prop-2-yn-1-ylcarbamoyl)phenoxy]acetic acid" NON-POLYMER 27 18 . -# +2WQ 2WQ "[5-fluoro-2-(prop-2-yn-1-ylcarbamoyl)phenoxy]acetic acid" NON-POLYMER 27 18 . + data_comp_2WQ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2WQ O1 O O2 0 16.351 -7.466 41.147 -2WQ C2 C CH2 0 16.245 -6.780 42.389 -2WQ C3 C C 0 14.894 -6.107 42.574 -2WQ O4 O OC -1 14.303 -6.304 43.655 -2WQ O6 O O 0 14.471 -5.404 41.635 -2WQ C9 C CR6 0 15.656 -8.625 40.842 -2WQ C10 C CR6 0 15.753 -9.072 39.506 -2WQ C11 C C 0 16.548 -8.372 38.451 -2WQ O12 O O 0 17.350 -9.017 37.773 -2WQ N13 N NH1 0 16.377 -7.053 38.293 -2WQ C15 C CH2 0 17.159 -6.261 37.342 -2WQ C17 C CSP 0 18.541 -6.070 37.795 -2WQ C18 C CSP 0 19.660 -5.916 38.127 -2WQ C21 C CR16 0 15.079 -10.241 39.124 -2WQ C23 C CR16 0 14.327 -10.953 40.031 -2WQ C25 C CR6 0 14.254 -10.484 41.328 -2WQ F26 F F 0 13.516 -11.176 42.229 -2WQ C27 C CR16 0 14.893 -9.352 41.756 -2WQ H1 H H 0 16.942 -6.101 42.434 -2WQ H2 H H 0 16.395 -7.405 43.120 -2WQ H4 H H 0 15.777 -6.639 38.763 -2WQ H5 H H 0 16.729 -5.378 37.228 -2WQ H6 H H 0 17.161 -6.713 36.463 -2WQ H7 H H 0 20.556 -5.758 38.409 -2WQ H8 H H 0 15.144 -10.544 38.228 -2WQ H9 H H 0 13.874 -11.737 39.774 -2WQ H10 H H 0 14.817 -9.062 42.658 +2WQ O1 O1 O O 0 16.101 -7.341 41.038 +2WQ C2 C2 C CH2 0 16.222 -6.551 42.217 +2WQ C3 C3 C C 0 14.921 -5.836 42.540 +2WQ O4 O4 O OC -1 14.389 -6.074 43.647 +2WQ O6 O6 O O 0 14.472 -5.057 41.670 +2WQ C9 C9 C CR6 0 15.515 -8.581 40.846 +2WQ C10 C10 C CR6 0 15.579 -9.104 39.531 +2WQ C11 C11 C C 0 16.263 -8.433 38.368 +2WQ O12 O12 O O 0 16.528 -9.090 37.353 +2WQ N13 N13 N NH1 0 16.539 -7.118 38.442 +2WQ C15 C15 C CH2 0 17.227 -6.335 37.419 +2WQ C17 C17 C CSP 0 18.650 -6.181 37.717 +2WQ C18 C18 C CSP 0 19.793 -6.052 37.960 +2WQ C21 C21 C CR16 0 15.015 -10.370 39.303 +2WQ C23 C23 C CR16 0 14.374 -11.073 40.296 +2WQ C25 C25 C CR6 0 14.318 -10.525 41.552 +2WQ F26 F26 F F 0 13.693 -11.219 42.540 +2WQ C27 C27 C CR16 0 14.858 -9.314 41.864 +2WQ H1 H1 H H 0 16.929 -5.888 42.090 +2WQ H2 H2 H H 0 16.476 -7.120 42.969 +2WQ H4 H4 H H 0 16.274 -6.693 39.145 +2WQ H5 H5 H H 0 17.126 -6.767 36.544 +2WQ H6 H6 H H 0 16.815 -5.447 37.366 +2WQ H7 H7 H H 0 20.719 -5.946 38.158 +2WQ H8 H8 H H 0 15.048 -10.738 38.437 +2WQ H9 H9 H H 0 13.988 -11.914 40.121 +2WQ H10 H10 H H 0 14.795 -8.978 42.742 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2WQ O1 O(C[6a]C[6a]2)(CCHH) +2WQ C2 C(OC[6a])(COO)(H)2 +2WQ C3 C(CHHO)(O)2 +2WQ O4 O(CCO) +2WQ O6 O(CCO) +2WQ C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,1|F<1>,1|H<1>} +2WQ C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CNO){1|C<3>,2|H<1>} +2WQ C11 C(C[6a]C[6a]2)(NCH)(O) +2WQ O12 O(CC[6a]N) +2WQ N13 N(CC[6a]O)(CCHH)(H) +2WQ C15 C(NCH)(CC)(H)2 +2WQ C17 C(CHHN)(CH) +2WQ C18 C(CC)(H) +2WQ C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|O<2>} +2WQ C23 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +2WQ C25 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|H<1>,1|O<2>} +2WQ F26 F(C[6a]C[6a]2) +2WQ C27 C[6a](C[6a]C[6a]F)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +2WQ H1 H(CCHO) +2WQ H2 H(CCHO) +2WQ H4 H(NCC) +2WQ H5 H(CCHN) +2WQ H6 H(CCHN) +2WQ H7 H(CC) +2WQ H8 H(C[6a]C[6a]2) +2WQ H9 H(C[6a]C[6a]2) +2WQ H10 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2WQ C15 C17 SINGLE n 1.466 0.0100 1.466 0.0100 -2WQ N13 C15 SINGLE n 1.461 0.0100 1.461 0.0100 -2WQ C11 O12 DOUBLE n 1.230 0.0114 1.230 0.0114 -2WQ C17 C18 TRIPLE n 1.178 0.0107 1.178 0.0107 -2WQ C11 N13 SINGLE n 1.335 0.0100 1.335 0.0100 -2WQ C10 C11 SINGLE n 1.492 0.0102 1.492 0.0102 -2WQ C10 C21 SINGLE y 1.397 0.0100 1.397 0.0100 -2WQ C21 C23 DOUBLE y 1.374 0.0100 1.374 0.0100 -2WQ C9 C10 DOUBLE y 1.405 0.0100 1.405 0.0100 -2WQ C23 C25 SINGLE y 1.378 0.0138 1.378 0.0138 -2WQ C3 O6 DOUBLE n 1.247 0.0187 1.247 0.0187 -2WQ O1 C9 SINGLE n 1.377 0.0110 1.377 0.0110 -2WQ C9 C27 SINGLE y 1.387 0.0100 1.387 0.0100 -2WQ O1 C2 SINGLE n 1.420 0.0100 1.420 0.0100 -2WQ C25 C27 DOUBLE y 1.366 0.0100 1.366 0.0100 -2WQ C25 F26 SINGLE n 1.355 0.0107 1.355 0.0107 -2WQ C2 C3 SINGLE n 1.520 0.0100 1.520 0.0100 -2WQ C3 O4 SINGLE n 1.247 0.0187 1.247 0.0187 -2WQ C2 H1 SINGLE n 1.089 0.0100 0.974 0.0102 -2WQ C2 H2 SINGLE n 1.089 0.0100 0.974 0.0102 -2WQ N13 H4 SINGLE n 1.016 0.0100 0.867 0.0200 -2WQ C15 H5 SINGLE n 1.089 0.0100 0.989 0.0100 -2WQ C15 H6 SINGLE n 1.089 0.0100 0.989 0.0100 -2WQ C18 H7 SINGLE n 1.048 0.0100 0.950 0.0200 -2WQ C21 H8 SINGLE n 1.082 0.0130 0.947 0.0170 -2WQ C23 H9 SINGLE n 1.082 0.0130 0.941 0.0154 -2WQ C27 H10 SINGLE n 1.082 0.0130 0.952 0.0160 +2WQ C15 C17 SINGLE n 1.462 0.0100 1.462 0.0100 +2WQ N13 C15 SINGLE n 1.457 0.0100 1.457 0.0100 +2WQ C11 O12 DOUBLE n 1.230 0.0143 1.230 0.0143 +2WQ C17 C18 TRIPLE n 1.176 0.0105 1.176 0.0105 +2WQ C11 N13 SINGLE n 1.336 0.0103 1.336 0.0103 +2WQ C10 C11 SINGLE n 1.494 0.0104 1.494 0.0104 +2WQ C10 C21 SINGLE y 1.398 0.0100 1.398 0.0100 +2WQ C21 C23 DOUBLE y 1.377 0.0100 1.377 0.0100 +2WQ C9 C10 DOUBLE y 1.409 0.0100 1.409 0.0100 +2WQ C23 C25 SINGLE y 1.376 0.0100 1.376 0.0100 +2WQ C3 O6 DOUBLE n 1.251 0.0143 1.251 0.0143 +2WQ O1 C9 SINGLE n 1.378 0.0100 1.378 0.0100 +2WQ C9 C27 SINGLE y 1.394 0.0197 1.394 0.0197 +2WQ O1 C2 SINGLE n 1.419 0.0106 1.419 0.0106 +2WQ C25 C27 DOUBLE y 1.365 0.0100 1.365 0.0100 +2WQ C25 F26 SINGLE n 1.360 0.0100 1.360 0.0100 +2WQ C2 C3 SINGLE n 1.519 0.0100 1.519 0.0100 +2WQ C3 O4 SINGLE n 1.251 0.0143 1.251 0.0143 +2WQ C2 H1 SINGLE n 1.092 0.0100 0.977 0.0130 +2WQ C2 H2 SINGLE n 1.092 0.0100 0.977 0.0130 +2WQ N13 H4 SINGLE n 1.013 0.0120 0.867 0.0200 +2WQ C15 H5 SINGLE n 1.092 0.0100 0.981 0.0140 +2WQ C15 H6 SINGLE n 1.092 0.0100 0.981 0.0140 +2WQ C18 H7 SINGLE n 1.044 0.0220 0.953 0.0200 +2WQ C21 H8 SINGLE n 1.085 0.0150 0.942 0.0169 +2WQ C23 H9 SINGLE n 1.085 0.0150 0.942 0.0161 +2WQ C27 H10 SINGLE n 1.085 0.0150 0.943 0.0175 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -92,48 +125,49 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2WQ C9 O1 C2 117.150 2.12 -2WQ O1 C2 C3 111.607 2.58 -2WQ O1 C2 H1 109.378 1.50 -2WQ O1 C2 H2 109.378 1.50 -2WQ C3 C2 H1 109.314 1.50 -2WQ C3 C2 H2 109.314 1.50 -2WQ H1 C2 H2 108.052 1.50 -2WQ O6 C3 C2 117.215 2.48 -2WQ O6 C3 O4 125.570 1.50 -2WQ C2 C3 O4 117.215 2.48 -2WQ C10 C9 O1 117.936 1.50 -2WQ C10 C9 C27 120.351 1.50 -2WQ O1 C9 C27 121.713 3.00 -2WQ C11 C10 C21 117.680 3.00 -2WQ C11 C10 C9 123.584 1.50 -2WQ C21 C10 C9 118.737 1.50 -2WQ O12 C11 N13 121.812 1.50 -2WQ O12 C11 C10 119.811 1.50 -2WQ N13 C11 C10 118.378 1.50 -2WQ C15 N13 C11 120.975 2.98 -2WQ C15 N13 H4 118.674 1.50 -2WQ C11 N13 H4 120.350 1.77 -2WQ C17 C15 N13 111.812 1.50 -2WQ C17 C15 H5 109.381 1.50 -2WQ C17 C15 H6 109.381 1.50 -2WQ N13 C15 H5 109.219 1.50 -2WQ N13 C15 H6 109.219 1.50 -2WQ H5 C15 H6 107.977 1.50 -2WQ C15 C17 C18 178.786 1.50 -2WQ C17 C18 H7 179.517 1.50 -2WQ C10 C21 C23 120.704 1.50 -2WQ C10 C21 H8 119.419 1.50 -2WQ C23 C21 H8 119.877 1.50 -2WQ C21 C23 C25 118.365 1.50 -2WQ C21 C23 H9 120.888 1.50 -2WQ C25 C23 H9 120.747 1.50 -2WQ C23 C25 C27 123.499 1.50 -2WQ C23 C25 F26 118.649 1.50 -2WQ C27 C25 F26 117.852 1.50 -2WQ C9 C27 C25 118.345 1.50 -2WQ C9 C27 H10 120.167 1.50 -2WQ C25 C27 H10 121.488 1.50 +2WQ C9 O1 C2 116.956 3.00 +2WQ O1 C2 C3 111.537 3.00 +2WQ O1 C2 H1 109.522 1.50 +2WQ O1 C2 H2 109.522 1.50 +2WQ C3 C2 H1 109.297 1.50 +2WQ C3 C2 H2 109.297 1.50 +2WQ H1 C2 H2 108.091 1.50 +2WQ O6 C3 C2 117.214 3.00 +2WQ O6 C3 O4 125.571 1.50 +2WQ C2 C3 O4 117.214 3.00 +2WQ C10 C9 O1 118.102 1.50 +2WQ C10 C9 C27 120.081 2.35 +2WQ O1 C9 C27 121.817 3.00 +2WQ C11 C10 C21 117.983 3.00 +2WQ C11 C10 C9 124.643 2.56 +2WQ C21 C10 C9 117.374 1.50 +2WQ O12 C11 N13 121.942 1.50 +2WQ O12 C11 C10 120.021 1.50 +2WQ N13 C11 C10 118.037 1.57 +2WQ C15 N13 C11 121.070 3.00 +2WQ C15 N13 H4 118.737 1.50 +2WQ C11 N13 H4 120.193 3.00 +2WQ C17 C15 N13 111.862 1.50 +2WQ C17 C15 H5 109.087 1.50 +2WQ C17 C15 H6 109.087 1.50 +2WQ N13 C15 H5 109.131 1.50 +2WQ N13 C15 H6 109.131 1.50 +2WQ H5 C15 H6 108.247 1.97 +2WQ C15 C17 C18 180.000 3.00 +2WQ C17 C18 H7 180.000 3.00 +2WQ C10 C21 C23 121.091 1.50 +2WQ C10 C21 H8 119.240 1.50 +2WQ C23 C21 H8 119.670 1.50 +2WQ C21 C23 C25 118.801 1.50 +2WQ C21 C23 H9 120.661 1.50 +2WQ C25 C23 H9 120.538 1.50 +2WQ C23 C25 C27 124.104 1.50 +2WQ C23 C25 F26 118.303 1.50 +2WQ C27 C25 F26 117.593 1.50 +2WQ C9 C27 C25 118.550 1.50 +2WQ C9 C27 H10 120.626 1.50 +2WQ C25 C27 H10 120.824 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -144,68 +178,81 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2WQ sp3_sp3_4 C3 C2 O1 C9 180.000 10.0 3 -2WQ sp2_sp2_9 C10 C9 O1 C2 180.000 5.0 2 -2WQ sp3_sp3_1 C18 C17 C15 N13 180.000 10.0 3 -2WQ other_tor_1 C15 C17 C18 H7 180.000 10.0 1 -2WQ const_sp2_sp2_9 C10 C21 C23 C25 0.000 5.0 2 -2WQ const_14 C21 C23 C25 F26 180.000 10.0 2 -2WQ const_19 F26 C25 C27 C9 180.000 10.0 2 -2WQ sp2_sp3_8 O6 C3 C2 O1 120.000 10.0 6 -2WQ const_22 C25 C27 C9 O1 180.000 10.0 2 -2WQ const_sp2_sp2_4 C11 C10 C9 O1 0.000 5.0 2 -2WQ const_sp2_sp2_7 C11 C10 C21 C23 180.000 5.0 2 -2WQ sp2_sp2_6 C21 C10 C11 O12 0.000 5.0 2 -2WQ sp2_sp2_3 O12 C11 N13 C15 0.000 5.0 2 -2WQ sp2_sp3_2 C11 N13 C15 C17 120.000 10.0 6 +2WQ sp2_sp3_1 C3 C2 O1 C9 180.000 20.0 3 +2WQ sp2_sp2_1 C10 C9 O1 C2 180.000 5.0 2 +2WQ const_0 C10 C21 C23 C25 0.000 0.0 1 +2WQ const_1 C21 C23 C25 F26 180.000 0.0 1 +2WQ const_2 F26 C25 C27 C9 180.000 0.0 1 +2WQ sp2_sp3_2 O6 C3 C2 O1 120.000 20.0 6 +2WQ const_3 C25 C27 C9 O1 180.000 0.0 1 +2WQ const_4 C11 C10 C9 O1 0.000 0.0 1 +2WQ const_5 C11 C10 C21 C23 180.000 0.0 1 +2WQ sp2_sp2_2 C21 C10 C11 O12 0.000 5.0 2 +2WQ sp2_sp2_3 O12 C11 N13 C15 0.000 5.0 2 +2WQ sp2_sp3_3 C11 N13 C15 C17 120.000 20.0 6 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2WQ plan-1 C10 0.020 -2WQ plan-1 C11 0.020 -2WQ plan-1 C21 0.020 -2WQ plan-1 C23 0.020 -2WQ plan-1 C25 0.020 -2WQ plan-1 C27 0.020 -2WQ plan-1 C9 0.020 -2WQ plan-1 F26 0.020 -2WQ plan-1 H10 0.020 -2WQ plan-1 H8 0.020 -2WQ plan-1 H9 0.020 -2WQ plan-1 O1 0.020 -2WQ plan-2 C2 0.020 -2WQ plan-2 C3 0.020 -2WQ plan-2 O4 0.020 -2WQ plan-2 O6 0.020 -2WQ plan-3 C10 0.020 -2WQ plan-3 C11 0.020 -2WQ plan-3 N13 0.020 -2WQ plan-3 O12 0.020 -2WQ plan-4 C11 0.020 -2WQ plan-4 C15 0.020 -2WQ plan-4 H4 0.020 -2WQ plan-4 N13 0.020 +2WQ plan-1 C10 0.020 +2WQ plan-1 C11 0.020 +2WQ plan-1 C21 0.020 +2WQ plan-1 C23 0.020 +2WQ plan-1 C25 0.020 +2WQ plan-1 C27 0.020 +2WQ plan-1 C9 0.020 +2WQ plan-1 F26 0.020 +2WQ plan-1 H10 0.020 +2WQ plan-1 H8 0.020 +2WQ plan-1 H9 0.020 +2WQ plan-1 O1 0.020 +2WQ plan-2 C2 0.020 +2WQ plan-2 C3 0.020 +2WQ plan-2 O4 0.020 +2WQ plan-2 O6 0.020 +2WQ plan-3 C10 0.020 +2WQ plan-3 C11 0.020 +2WQ plan-3 N13 0.020 +2WQ plan-3 O12 0.020 +2WQ plan-4 C11 0.020 +2WQ plan-4 C15 0.020 +2WQ plan-4 H4 0.020 +2WQ plan-4 N13 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2WQ ring-1 C9 YES +2WQ ring-1 C10 YES +2WQ ring-1 C21 YES +2WQ ring-1 C23 YES +2WQ ring-1 C25 YES +2WQ ring-1 C27 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2WQ SMILES ACDLabs 12.01 O=C(O)COc1cc(F)ccc1C(=O)NCC#C -2WQ InChI InChI 1.03 InChI=1S/C12H10FNO4/c1-2-5-14-12(17)9-4-3-8(13)6-10(9)18-7-11(15)16/h1,3-4,6H,5,7H2,(H,14,17)(H,15,16) -2WQ InChIKey InChI 1.03 PZTOBGBKDQCKIG-UHFFFAOYSA-N -2WQ SMILES_CANONICAL CACTVS 3.385 OC(=O)COc1cc(F)ccc1C(=O)NCC#C -2WQ SMILES CACTVS 3.385 OC(=O)COc1cc(F)ccc1C(=O)NCC#C -2WQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C#CCNC(=O)c1ccc(cc1OCC(=O)O)F -2WQ SMILES "OpenEye OEToolkits" 1.7.6 C#CCNC(=O)c1ccc(cc1OCC(=O)O)F +2WQ SMILES ACDLabs 12.01 "O=C(O)COc1cc(F)ccc1C(=O)NCC#C" +2WQ InChI InChI 1.03 "InChI=1S/C12H10FNO4/c1-2-5-14-12(17)9-4-3-8(13)6-10(9)18-7-11(15)16/h1,3-4,6H,5,7H2,(H,14,17)(H,15,16)" +2WQ InChIKey InChI 1.03 PZTOBGBKDQCKIG-UHFFFAOYSA-N +2WQ SMILES_CANONICAL CACTVS 3.385 "OC(=O)COc1cc(F)ccc1C(=O)NCC#C" +2WQ SMILES CACTVS 3.385 "OC(=O)COc1cc(F)ccc1C(=O)NCC#C" +2WQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C#CCNC(=O)c1ccc(cc1OCC(=O)O)F" +2WQ SMILES "OpenEye OEToolkits" 1.7.6 "C#CCNC(=O)c1ccc(cc1OCC(=O)O)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2WQ acedrg 243 "dictionary generator" -2WQ acedrg_database 11 "data source" -2WQ rdkit 2017.03.2 "Chemoinformatics tool" -2WQ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2WQ acedrg 326 "dictionary generator" +2WQ acedrg_database 12 "data source" +2WQ rdkit 2023.03.3 "Chemoinformatics tool" +2WQ servalcat 0.4.120 'optimization tool' diff --git a/2/2XK.cif b/2/2XK.cif index 5159af2a8..459c5c806 100644 --- a/2/2XK.cif +++ b/2/2XK.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,106 +7,151 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2XK 2XK 4-[(4,5-dimethoxy-2-nitrophenyl)acetyl]benzonitrile NON-POLYMER 38 24 . -# +2XK 2XK "4-[(4,5-dimethoxy-2-nitrophenyl)acetyl]benzonitrile" NON-POLYMER 38 24 . + data_comp_2XK -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2XK C10 C CR16 0 17.073 117.789 77.552 -2XK C15 C CR16 0 14.457 116.866 77.544 -2XK C17 C CR6 0 13.843 112.223 75.060 -2XK C21 C CH3 0 11.322 111.098 71.705 -2XK C01 C CH3 0 12.028 116.000 72.293 -2XK O02 O O2 0 12.406 114.655 72.008 -2XK C03 C CR6 0 12.923 113.901 73.031 -2XK C04 C CR16 0 13.984 114.289 73.836 -2XK C05 C CR6 0 14.464 113.467 74.862 -2XK C06 C CH2 0 15.620 113.935 75.716 -2XK C07 C C 0 15.215 114.532 77.045 -2XK C08 C CR6 0 15.497 115.972 77.302 -2XK C09 C CR16 0 16.806 116.448 77.312 -2XK C11 C CR6 0 16.024 118.669 77.790 -2XK C12 C CSP 0 16.295 120.062 78.041 -2XK N13 N NSP 0 16.544 121.167 78.243 -2XK C14 C CR16 0 14.714 118.206 77.785 -2XK O16 O O 0 14.672 113.846 77.887 -2XK C18 C CR16 0 12.773 111.820 74.253 -2XK C19 C CR6 0 12.313 112.643 73.241 -2XK O20 O O2 0 11.276 112.338 72.406 -2XK N22 N N 1 14.266 111.292 76.100 -2XK O23 O O 0 15.300 110.664 75.929 -2XK O24 O OC -1 13.561 111.171 77.089 -2XK H1 H H 0 17.962 118.097 77.554 -2XK H2 H H 0 13.568 116.558 77.542 -2XK H3 H H 0 11.201 110.367 72.332 -2XK H4 H H 0 12.182 111.006 71.261 -2XK H5 H H 0 10.613 111.076 71.042 -2XK H6 H H 0 12.824 116.533 72.451 -2XK H7 H H 0 11.462 116.020 73.083 -2XK H8 H H 0 11.540 116.364 71.536 -2XK H9 H H 0 14.393 115.129 73.693 -2XK H10 H H 0 16.129 114.602 75.218 -2XK H11 H H 0 16.217 113.183 75.885 -2XK H12 H H 0 17.519 115.855 77.150 -2XK H13 H H 0 14.000 118.797 77.946 -2XK H14 H H 0 12.367 110.983 74.396 +2XK C10 C1 C CR16 0 -3.767 -0.089 3.491 +2XK C15 C2 C CR16 0 -3.941 -0.073 0.737 +2XK C17 C3 C CR6 0 1.179 -1.009 -0.278 +2XK C21 C4 C CH3 0 4.476 -1.905 -3.029 +2XK C01 C5 C CH3 0 3.523 3.225 -2.022 +2XK O02 O1 O O 0 3.606 1.800 -2.156 +2XK C03 C6 C CR6 0 2.746 0.949 -1.495 +2XK C04 C7 C CR16 0 1.718 1.281 -0.624 +2XK C05 C8 C CR6 0 0.894 0.337 0.004 +2XK C06 C9 C CH2 0 -0.188 0.864 0.926 +2XK C07 C10 C C 0 -1.608 0.689 0.414 +2XK C08 C11 C CR6 0 -2.729 0.286 1.333 +2XK C09 C12 C CR16 0 -2.681 0.285 2.731 +2XK C11 C13 C CR6 0 -4.950 -0.458 2.872 +2XK C12 C14 C CSP 0 -6.089 -0.847 3.664 +2XK N13 N1 N NSP 0 -6.992 -1.156 4.292 +2XK C14 C15 C CR16 0 -5.034 -0.452 1.490 +2XK O16 O2 O O 0 -1.817 0.856 -0.781 +2XK C18 C16 C CR16 0 2.187 -1.372 -1.179 +2XK C19 C17 C CR6 0 2.994 -0.406 -1.770 +2XK O20 O3 O O 0 4.031 -0.598 -2.644 +2XK N22 N2 N NH0 1 0.391 -2.143 0.271 +2XK O23 O4 O O 0 -0.184 -2.024 1.342 +2XK O24 O5 O OC -1 0.279 -3.162 -0.400 +2XK H1 H1 H H 0 -3.703 -0.091 4.431 +2XK H2 H2 H H 0 -4.014 -0.081 -0.201 +2XK H3 H3 H H 0 4.750 -2.401 -2.240 +2XK H4 H4 H H 0 5.230 -1.822 -3.634 +2XK H5 H5 H H 0 3.754 -2.376 -3.476 +2XK H6 H6 H H 0 2.649 3.529 -2.317 +2XK H7 H7 H H 0 4.210 3.639 -2.569 +2XK H8 H8 H H 0 3.657 3.472 -1.093 +2XK H9 H9 H H 0 1.552 2.191 -0.436 +2XK H10 H10 H H 0 -0.043 1.817 1.088 +2XK H11 H11 H H 0 -0.099 0.417 1.788 +2XK H12 H12 H H 0 -1.889 0.531 3.173 +2XK H13 H13 H H 0 -5.836 -0.702 1.061 +2XK H14 H14 H H 0 2.350 -2.289 -1.346 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2XK C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +2XK C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +2XK C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NOO){1|C<3>,1|H<1>,1|O<2>} +2XK C21 C(OC[6a])(H)3 +2XK C01 C(OC[6a])(H)3 +2XK O02 O(C[6a]C[6a]2)(CH3) +2XK C03 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|H<1>} +2XK C04 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|N<3>,1|O<2>} +2XK C05 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,1|H<1>,1|O<2>} +2XK C06 C(C[6a]C[6a]2)(CC[6a]O)(H)2 +2XK C07 C(C[6a]C[6a]2)(CC[6a]HH)(O) +2XK C08 C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>} +2XK C09 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +2XK C11 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +2XK C12 C(C[6a]C[6a]2)(N) +2XK N13 N(CC[6a]) +2XK C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +2XK O16 O(CC[6a]C) +2XK C18 C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|O<2>} +2XK C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|H<1>,1|N<3>} +2XK O20 O(C[6a]C[6a]2)(CH3) +2XK N22 N(C[6a]C[6a]2)(O)2 +2XK O23 O(NC[6a]O) +2XK O24 O(NC[6a]O) +2XK H1 H(C[6a]C[6a]2) +2XK H2 H(C[6a]C[6a]2) +2XK H3 H(CHHO) +2XK H4 H(CHHO) +2XK H5 H(CHHO) +2XK H6 H(CHHO) +2XK H7 H(CHHO) +2XK H8 H(CHHO) +2XK H9 H(C[6a]C[6a]2) +2XK H10 H(CC[6a]CH) +2XK H11 H(CC[6a]CH) +2XK H12 H(C[6a]C[6a]2) +2XK H13 H(C[6a]C[6a]2) +2XK H14 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2XK C01 O02 SINGLE n 1.424 0.0117 1.424 0.0117 -2XK O02 C03 SINGLE n 1.369 0.0100 1.369 0.0100 -2XK C21 O20 SINGLE n 1.424 0.0117 1.424 0.0117 -2XK C19 O20 SINGLE n 1.363 0.0100 1.363 0.0100 -2XK C03 C19 DOUBLE y 1.408 0.0100 1.408 0.0100 -2XK C03 C04 SINGLE y 1.383 0.0100 1.383 0.0100 -2XK C18 C19 SINGLE y 1.379 0.0100 1.379 0.0100 -2XK C04 C05 DOUBLE y 1.393 0.0126 1.393 0.0126 -2XK C17 C18 DOUBLE y 1.394 0.0127 1.394 0.0127 -2XK C17 C05 SINGLE y 1.399 0.0100 1.399 0.0100 -2XK C05 C06 SINGLE n 1.509 0.0116 1.509 0.0116 -2XK C17 N22 SINGLE n 1.457 0.0200 1.457 0.0200 -2XK C07 O16 DOUBLE n 1.215 0.0200 1.215 0.0200 -2XK C06 C07 SINGLE n 1.511 0.0100 1.511 0.0100 -2XK C07 C08 SINGLE n 1.489 0.0100 1.489 0.0100 -2XK N22 O23 DOUBLE n 1.221 0.0162 1.221 0.0162 -2XK N22 O24 SINGLE n 1.221 0.0162 1.221 0.0162 -2XK C15 C08 DOUBLE y 1.389 0.0103 1.389 0.0103 -2XK C15 C14 SINGLE y 1.381 0.0100 1.381 0.0100 -2XK C08 C09 SINGLE y 1.389 0.0103 1.389 0.0103 -2XK C11 C14 DOUBLE y 1.386 0.0109 1.386 0.0109 -2XK C10 C09 DOUBLE y 1.383 0.0120 1.383 0.0120 -2XK C10 C11 SINGLE y 1.386 0.0109 1.386 0.0109 -2XK C11 C12 SINGLE n 1.441 0.0112 1.441 0.0112 -2XK C12 N13 TRIPLE n 1.149 0.0200 1.149 0.0200 -2XK C10 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -2XK C15 H2 SINGLE n 1.082 0.0130 0.941 0.0168 -2XK C21 H3 SINGLE n 1.089 0.0100 0.971 0.0157 -2XK C21 H4 SINGLE n 1.089 0.0100 0.971 0.0157 -2XK C21 H5 SINGLE n 1.089 0.0100 0.971 0.0157 -2XK C01 H6 SINGLE n 1.089 0.0100 0.971 0.0157 -2XK C01 H7 SINGLE n 1.089 0.0100 0.971 0.0157 -2XK C01 H8 SINGLE n 1.089 0.0100 0.971 0.0157 -2XK C04 H9 SINGLE n 1.082 0.0130 0.945 0.0164 -2XK C06 H10 SINGLE n 1.089 0.0100 0.976 0.0102 -2XK C06 H11 SINGLE n 1.089 0.0100 0.976 0.0102 -2XK C09 H12 SINGLE n 1.082 0.0130 0.941 0.0168 -2XK C14 H13 SINGLE n 1.082 0.0130 0.941 0.0168 -2XK C18 H14 SINGLE n 1.082 0.0130 0.942 0.0177 +2XK C01 O02 SINGLE n 1.424 0.0142 1.424 0.0142 +2XK O02 C03 SINGLE n 1.369 0.0100 1.369 0.0100 +2XK C21 O20 SINGLE n 1.424 0.0142 1.424 0.0142 +2XK C19 O20 SINGLE n 1.360 0.0100 1.360 0.0100 +2XK C03 C19 DOUBLE y 1.407 0.0100 1.407 0.0100 +2XK C03 C04 SINGLE y 1.382 0.0100 1.382 0.0100 +2XK C18 C19 SINGLE y 1.385 0.0100 1.385 0.0100 +2XK C04 C05 DOUBLE y 1.398 0.0100 1.398 0.0100 +2XK C17 C18 DOUBLE y 1.395 0.0100 1.395 0.0100 +2XK C17 C05 SINGLE y 1.395 0.0100 1.395 0.0100 +2XK C05 C06 SINGLE n 1.509 0.0100 1.509 0.0100 +2XK C17 N22 SINGLE n 1.473 0.0100 1.473 0.0100 +2XK C07 O16 DOUBLE n 1.217 0.0173 1.217 0.0173 +2XK C06 C07 SINGLE n 1.512 0.0100 1.512 0.0100 +2XK C07 C08 SINGLE n 1.490 0.0100 1.490 0.0100 +2XK N22 O23 DOUBLE n 1.222 0.0124 1.222 0.0124 +2XK N22 O24 SINGLE n 1.222 0.0124 1.222 0.0124 +2XK C15 C08 DOUBLE y 1.391 0.0100 1.391 0.0100 +2XK C15 C14 SINGLE y 1.381 0.0100 1.381 0.0100 +2XK C08 C09 SINGLE y 1.391 0.0100 1.391 0.0100 +2XK C11 C14 DOUBLE y 1.388 0.0115 1.388 0.0115 +2XK C10 C09 DOUBLE y 1.378 0.0100 1.378 0.0100 +2XK C10 C11 SINGLE y 1.388 0.0115 1.388 0.0115 +2XK C11 C12 SINGLE n 1.440 0.0107 1.440 0.0107 +2XK C12 N13 TRIPLE n 1.143 0.0104 1.143 0.0104 +2XK C10 H1 SINGLE n 1.085 0.0150 0.943 0.0163 +2XK C15 H2 SINGLE n 1.085 0.0150 0.942 0.0169 +2XK C21 H3 SINGLE n 1.092 0.0100 0.971 0.0159 +2XK C21 H4 SINGLE n 1.092 0.0100 0.971 0.0159 +2XK C21 H5 SINGLE n 1.092 0.0100 0.971 0.0159 +2XK C01 H6 SINGLE n 1.092 0.0100 0.971 0.0159 +2XK C01 H7 SINGLE n 1.092 0.0100 0.971 0.0159 +2XK C01 H8 SINGLE n 1.092 0.0100 0.971 0.0159 +2XK C04 H9 SINGLE n 1.085 0.0150 0.945 0.0144 +2XK C06 H10 SINGLE n 1.092 0.0100 0.977 0.0101 +2XK C06 H11 SINGLE n 1.092 0.0100 0.977 0.0101 +2XK C09 H12 SINGLE n 1.085 0.0150 0.942 0.0169 +2XK C14 H13 SINGLE n 1.085 0.0150 0.943 0.0163 +2XK C18 H14 SINGLE n 1.085 0.0150 0.947 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -115,69 +159,70 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2XK C09 C10 C11 119.832 1.50 -2XK C09 C10 H1 119.822 1.50 -2XK C11 C10 H1 120.347 1.50 -2XK C08 C15 C14 120.748 1.50 -2XK C08 C15 H2 119.672 1.50 -2XK C14 C15 H2 119.576 1.50 -2XK C18 C17 C05 120.953 1.78 -2XK C18 C17 N22 117.104 1.50 -2XK C05 C17 N22 121.943 1.50 -2XK O20 C21 H3 109.428 1.50 -2XK O20 C21 H4 109.428 1.50 -2XK O20 C21 H5 109.428 1.50 -2XK H3 C21 H4 109.509 1.50 -2XK H3 C21 H5 109.509 1.50 -2XK H4 C21 H5 109.509 1.50 -2XK O02 C01 H6 109.428 1.50 -2XK O02 C01 H7 109.428 1.50 -2XK O02 C01 H8 109.428 1.50 -2XK H6 C01 H7 109.509 1.50 -2XK H6 C01 H8 109.509 1.50 -2XK H7 C01 H8 109.509 1.50 -2XK C01 O02 C03 117.276 1.50 -2XK O02 C03 C19 115.373 1.50 -2XK O02 C03 C04 124.944 1.50 -2XK C19 C03 C04 119.675 1.50 -2XK C03 C04 C05 121.135 1.50 -2XK C03 C04 H9 119.643 1.50 -2XK C05 C04 H9 119.223 1.50 -2XK C04 C05 C17 118.302 1.50 -2XK C04 C05 C06 120.032 1.50 -2XK C17 C05 C06 121.666 1.90 -2XK C05 C06 C07 114.529 1.80 -2XK C05 C06 H10 108.957 1.50 -2XK C05 C06 H11 108.957 1.50 -2XK C07 C06 H10 108.555 1.50 -2XK C07 C06 H11 108.555 1.50 -2XK H10 C06 H11 107.557 1.50 -2XK O16 C07 C06 120.493 1.50 -2XK O16 C07 C08 120.979 1.50 -2XK C06 C07 C08 118.529 1.50 -2XK C07 C08 C15 120.625 2.33 -2XK C07 C08 C09 120.625 2.33 -2XK C15 C08 C09 118.750 1.50 -2XK C08 C09 C10 120.748 1.50 -2XK C08 C09 H12 119.672 1.50 -2XK C10 C09 H12 119.576 1.50 -2XK C14 C11 C10 120.101 1.50 -2XK C14 C11 C12 119.950 1.50 -2XK C10 C11 C12 119.950 1.50 -2XK C11 C12 N13 177.968 1.50 -2XK C15 C14 C11 119.832 1.50 -2XK C15 C14 H13 119.822 1.50 -2XK C11 C14 H13 120.347 1.50 -2XK C19 C18 C17 120.052 1.50 -2XK C19 C18 H14 119.916 1.50 -2XK C17 C18 H14 120.033 1.50 -2XK O20 C19 C03 115.285 1.50 -2XK O20 C19 C18 124.831 1.50 -2XK C03 C19 C18 119.883 1.50 -2XK C21 O20 C19 117.276 1.50 -2XK C17 N22 O23 118.249 1.50 -2XK C17 N22 O24 118.249 1.50 -2XK O23 N22 O24 123.502 1.50 +2XK C09 C10 C11 119.772 1.50 +2XK C09 C10 H1 119.875 1.50 +2XK C11 C10 H1 120.352 1.50 +2XK C08 C15 C14 120.787 1.50 +2XK C08 C15 H2 119.644 1.50 +2XK C14 C15 H2 119.569 1.50 +2XK C18 C17 C05 122.716 1.50 +2XK C18 C17 N22 116.064 1.50 +2XK C05 C17 N22 121.220 1.50 +2XK O20 C21 H3 109.437 1.50 +2XK O20 C21 H4 109.437 1.50 +2XK O20 C21 H5 109.437 1.50 +2XK H3 C21 H4 109.501 1.55 +2XK H3 C21 H5 109.501 1.55 +2XK H4 C21 H5 109.501 1.55 +2XK O02 C01 H6 109.437 1.50 +2XK O02 C01 H7 109.437 1.50 +2XK O02 C01 H8 109.437 1.50 +2XK H6 C01 H7 109.501 1.55 +2XK H6 C01 H8 109.501 1.55 +2XK H7 C01 H8 109.501 1.55 +2XK C01 O02 C03 117.201 1.50 +2XK O02 C03 C19 115.541 1.50 +2XK O02 C03 C04 125.066 1.50 +2XK C19 C03 C04 119.393 1.50 +2XK C03 C04 C05 122.530 1.50 +2XK C03 C04 H9 119.204 1.50 +2XK C05 C04 H9 118.265 1.50 +2XK C04 C05 C17 116.059 1.50 +2XK C04 C05 C06 121.245 2.17 +2XK C17 C05 C06 122.696 3.00 +2XK C05 C06 C07 114.572 2.53 +2XK C05 C06 H10 108.980 1.50 +2XK C05 C06 H11 108.980 1.50 +2XK C07 C06 H10 108.629 1.50 +2XK C07 C06 H11 108.629 1.50 +2XK H10 C06 H11 107.568 1.50 +2XK O16 C07 C06 120.656 1.50 +2XK O16 C07 C08 120.694 1.50 +2XK C06 C07 C08 118.650 1.50 +2XK C07 C08 C15 120.607 3.00 +2XK C07 C08 C09 120.607 3.00 +2XK C15 C08 C09 118.785 1.50 +2XK C08 C09 C10 120.787 1.50 +2XK C08 C09 H12 119.644 1.50 +2XK C10 C09 H12 119.569 1.50 +2XK C14 C11 C10 120.096 1.50 +2XK C14 C11 C12 119.952 1.50 +2XK C10 C11 C12 119.952 1.50 +2XK C11 C12 N13 180.000 3.00 +2XK C15 C14 C11 119.772 1.50 +2XK C15 C14 H13 119.875 1.50 +2XK C11 C14 H13 120.352 1.50 +2XK C19 C18 C17 119.818 1.50 +2XK C19 C18 H14 120.153 1.50 +2XK C17 C18 H14 120.020 1.50 +2XK O20 C19 C03 115.599 1.50 +2XK O20 C19 C18 124.909 1.50 +2XK C03 C19 C18 119.492 1.50 +2XK C21 O20 C19 117.201 1.50 +2XK C17 N22 O23 118.252 1.50 +2XK C17 N22 O24 118.252 1.50 +2XK O23 N22 O24 123.496 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -188,83 +233,103 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2XK const_21 C08 C09 C10 C11 0.000 10.0 2 -2XK const_46 C09 C10 C11 C12 180.000 10.0 2 -2XK sp2_sp2_11 O16 C07 C08 C15 0.000 5.0 2 -2XK const_27 C07 C08 C09 C10 180.000 10.0 2 -2XK other_tor_1 N13 C12 C11 C14 90.000 10.0 1 -2XK const_39 C12 C11 C14 C15 180.000 10.0 2 -2XK const_sp2_sp2_6 C17 C18 C19 O20 180.000 5.0 2 -2XK sp2_sp2_3 C03 C19 O20 C21 180.000 5.0 2 -2XK const_31 C07 C08 C15 C14 180.000 10.0 2 -2XK const_33 C11 C14 C15 C08 0.000 10.0 2 -2XK const_sp2_sp2_3 N22 C17 C18 C19 180.000 5.0 2 -2XK sp2_sp2_5 C18 C17 N22 O23 180.000 5.0 2 -2XK const_44 C06 C05 C17 N22 0.000 10.0 2 -2XK sp3_sp3_6 H3 C21 O20 C19 -60.000 10.0 3 -2XK sp3_sp3_2 H6 C01 O02 C03 -60.000 10.0 3 -2XK sp2_sp2_1 C19 C03 O02 C01 180.000 5.0 2 -2XK const_12 O02 C03 C19 O20 0.000 10.0 2 -2XK const_15 O02 C03 C04 C05 180.000 10.0 2 -2XK const_18 C03 C04 C05 C06 180.000 10.0 2 -2XK sp2_sp3_2 C04 C05 C06 C07 -90.000 10.0 6 -2XK sp2_sp3_8 O16 C07 C06 C05 120.000 10.0 6 +2XK const_0 C08 C09 C10 C11 0.000 0.0 1 +2XK const_1 C09 C10 C11 C12 180.000 0.0 1 +2XK sp2_sp2_1 O16 C07 C08 C15 0.000 5.0 2 +2XK const_2 C07 C08 C09 C10 180.000 0.0 1 +2XK const_3 C12 C11 C14 C15 180.000 0.0 1 +2XK const_4 C17 C18 C19 O20 180.000 0.0 1 +2XK sp2_sp2_2 C03 C19 O20 C21 180.000 5.0 2 +2XK const_5 C07 C08 C15 C14 180.000 0.0 1 +2XK const_6 C11 C14 C15 C08 0.000 0.0 1 +2XK const_7 N22 C17 C18 C19 180.000 0.0 1 +2XK sp2_sp2_3 C18 C17 N22 O23 180.000 5.0 2 +2XK const_8 C06 C05 C17 N22 0.000 0.0 1 +2XK sp2_sp3_1 H3 C21 O20 C19 -60.000 20.0 3 +2XK sp2_sp3_2 H6 C01 O02 C03 -60.000 20.0 3 +2XK sp2_sp2_4 C19 C03 O02 C01 180.000 5.0 2 +2XK const_9 O02 C03 C19 O20 0.000 0.0 1 +2XK const_10 O02 C03 C04 C05 180.000 0.0 1 +2XK const_11 C03 C04 C05 C06 180.000 0.0 1 +2XK sp2_sp3_3 C04 C05 C06 C07 -90.000 20.0 6 +2XK sp2_sp3_4 O16 C07 C06 C05 120.000 20.0 6 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2XK plan-1 C07 0.020 -2XK plan-1 C08 0.020 -2XK plan-1 C09 0.020 -2XK plan-1 C10 0.020 -2XK plan-1 C11 0.020 -2XK plan-1 C12 0.020 -2XK plan-1 C14 0.020 -2XK plan-1 C15 0.020 -2XK plan-1 H1 0.020 -2XK plan-1 H12 0.020 -2XK plan-1 H13 0.020 -2XK plan-1 H2 0.020 -2XK plan-2 C03 0.020 -2XK plan-2 C04 0.020 -2XK plan-2 C05 0.020 -2XK plan-2 C06 0.020 -2XK plan-2 C17 0.020 -2XK plan-2 C18 0.020 -2XK plan-2 C19 0.020 -2XK plan-2 H14 0.020 -2XK plan-2 H9 0.020 -2XK plan-2 N22 0.020 -2XK plan-2 O02 0.020 -2XK plan-2 O20 0.020 -2XK plan-3 C06 0.020 -2XK plan-3 C07 0.020 -2XK plan-3 C08 0.020 -2XK plan-3 O16 0.020 -2XK plan-4 C17 0.020 -2XK plan-4 N22 0.020 -2XK plan-4 O23 0.020 -2XK plan-4 O24 0.020 +2XK plan-1 C07 0.020 +2XK plan-1 C08 0.020 +2XK plan-1 C09 0.020 +2XK plan-1 C10 0.020 +2XK plan-1 C11 0.020 +2XK plan-1 C12 0.020 +2XK plan-1 C14 0.020 +2XK plan-1 C15 0.020 +2XK plan-1 H1 0.020 +2XK plan-1 H12 0.020 +2XK plan-1 H13 0.020 +2XK plan-1 H2 0.020 +2XK plan-2 C03 0.020 +2XK plan-2 C04 0.020 +2XK plan-2 C05 0.020 +2XK plan-2 C06 0.020 +2XK plan-2 C17 0.020 +2XK plan-2 C18 0.020 +2XK plan-2 C19 0.020 +2XK plan-2 H14 0.020 +2XK plan-2 H9 0.020 +2XK plan-2 N22 0.020 +2XK plan-2 O02 0.020 +2XK plan-2 O20 0.020 +2XK plan-3 C06 0.020 +2XK plan-3 C07 0.020 +2XK plan-3 C08 0.020 +2XK plan-3 O16 0.020 +2XK plan-4 C17 0.020 +2XK plan-4 N22 0.020 +2XK plan-4 O23 0.020 +2XK plan-4 O24 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2XK ring-1 C10 YES +2XK ring-1 C15 YES +2XK ring-1 C08 YES +2XK ring-1 C09 YES +2XK ring-1 C11 YES +2XK ring-1 C14 YES +2XK ring-2 C17 YES +2XK ring-2 C03 YES +2XK ring-2 C04 YES +2XK ring-2 C05 YES +2XK ring-2 C18 YES +2XK ring-2 C19 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2XK SMILES ACDLabs 12.01 N#Cc1ccc(cc1)C(=O)Cc2c(cc(OC)c(OC)c2)[N+]([O-])=O -2XK InChI InChI 1.03 InChI=1S/C17H14N2O5/c1-23-16-8-13(14(19(21)22)9-17(16)24-2)7-15(20)12-5-3-11(10-18)4-6-12/h3-6,8-9H,7H2,1-2H3 -2XK InChIKey InChI 1.03 IDNLSCLFQWBBHS-UHFFFAOYSA-N -2XK SMILES_CANONICAL CACTVS 3.385 COc1cc(CC(=O)c2ccc(cc2)C#N)c(cc1OC)[N+]([O-])=O -2XK SMILES CACTVS 3.385 COc1cc(CC(=O)c2ccc(cc2)C#N)c(cc1OC)[N+]([O-])=O -2XK SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 COc1cc(c(cc1OC)[N+](=O)[O-])CC(=O)c2ccc(cc2)C#N -2XK SMILES "OpenEye OEToolkits" 1.9.2 COc1cc(c(cc1OC)[N+](=O)[O-])CC(=O)c2ccc(cc2)C#N +2XK SMILES ACDLabs 12.01 "N#Cc1ccc(cc1)C(=O)Cc2c(cc(OC)c(OC)c2)[N+]([O-])=O" +2XK InChI InChI 1.03 "InChI=1S/C17H14N2O5/c1-23-16-8-13(14(19(21)22)9-17(16)24-2)7-15(20)12-5-3-11(10-18)4-6-12/h3-6,8-9H,7H2,1-2H3" +2XK InChIKey InChI 1.03 IDNLSCLFQWBBHS-UHFFFAOYSA-N +2XK SMILES_CANONICAL CACTVS 3.385 "COc1cc(CC(=O)c2ccc(cc2)C#N)c(cc1OC)[N+]([O-])=O" +2XK SMILES CACTVS 3.385 "COc1cc(CC(=O)c2ccc(cc2)C#N)c(cc1OC)[N+]([O-])=O" +2XK SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1cc(c(cc1OC)[N+](=O)[O-])CC(=O)c2ccc(cc2)C#N" +2XK SMILES "OpenEye OEToolkits" 1.9.2 "COc1cc(c(cc1OC)[N+](=O)[O-])CC(=O)c2ccc(cc2)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2XK acedrg 243 "dictionary generator" -2XK acedrg_database 11 "data source" -2XK rdkit 2017.03.2 "Chemoinformatics tool" -2XK refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2XK acedrg 326 "dictionary generator" +2XK acedrg_database 12 "data source" +2XK rdkit 2023.03.3 "Chemoinformatics tool" +2XK servalcat 0.4.120 'optimization tool' diff --git a/2/2Y2.cif b/2/2Y2.cif index 1958205b4..6f9a10da4 100644 --- a/2/2Y2.cif +++ b/2/2Y2.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,218 +7,318 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2Y2 2Y2 "N-[(2R)-1-{[(2S,3R,5R)-1-cyclohexyl-3-hydroxy-5-{[2-(morpholin-4-yl)ethyl]carbamoyl}oct-7-yn-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide" NON-POLYMER 93 45 . -# +2Y2 2Y2 "N-[(2R)-1-{[(2S,3R,5R)-1-cyclohexyl-3-hydroxy-5-{[2-(morpholin-4-yl)ethyl]carbamoyl}oct-7-yn-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide" NON-POLYMER 93 45 . + data_comp_2Y2 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2Y2 N2 N NRD5 0 -21.430 61.204 37.297 -2Y2 C1 C CR5 0 -20.185 61.229 36.861 -2Y2 N1 N NR5 0 -19.628 59.986 36.831 -2Y2 C7 C CR56 0 -20.577 59.097 37.267 -2Y2 C6 C CR16 0 -20.565 57.714 37.436 -2Y2 C5 C CR16 0 -21.726 57.133 37.907 -2Y2 C4 C CR16 0 -22.860 57.897 38.200 -2Y2 C3 C CR16 0 -22.871 59.265 38.033 -2Y2 C2 C CR56 0 -21.706 59.874 37.558 -2Y2 C8 C C 0 -19.475 62.452 36.473 -2Y2 O1 O O 0 -18.248 62.523 36.557 -2Y2 N3 N NH1 0 -20.228 63.486 36.067 -2Y2 C9 C CH1 0 -19.667 64.809 35.813 -2Y2 C10 C CH2 0 -20.564 65.626 34.885 -2Y2 S1 S S2 0 -19.832 67.203 34.368 -2Y2 C11 C CH3 0 -20.945 68.365 35.159 -2Y2 C12 C C 0 -19.432 65.539 37.145 -2Y2 O2 O O 0 -20.353 66.176 37.657 -2Y2 N4 N NH1 0 -18.215 65.419 37.697 -2Y2 C13 C CH1 0 -17.820 65.966 39.000 -2Y2 C14 C CH2 0 -16.956 64.951 39.761 -2Y2 C15 C CH1 0 -17.576 63.570 39.976 -2Y2 C16 C CH2 0 -18.742 63.606 40.960 -2Y2 C17 C CH2 0 -16.541 62.553 40.444 -2Y2 C18 C CH2 0 -19.361 62.224 41.171 -2Y2 C19 C CH2 0 -17.148 61.165 40.648 -2Y2 C20 C CH2 0 -18.322 61.207 41.610 -2Y2 C21 C CH1 0 -17.134 67.329 38.792 -2Y2 O3 O OH1 0 -15.992 67.148 37.959 -2Y2 C22 C CH2 0 -16.676 68.047 40.059 -2Y2 C23 C CH1 0 -17.695 68.221 41.212 -2Y2 C24 C CH2 0 -19.012 68.859 40.761 -2Y2 C25 C CSP 0 -18.875 70.038 39.892 -2Y2 C26 C CSP 0 -18.701 70.979 39.201 -2Y2 C27 C C 0 -17.081 68.965 42.400 -2Y2 O4 O O 0 -17.021 68.413 43.498 -2Y2 O5 O O2 0 -14.165 71.615 47.624 -2Y2 C28 C CH2 0 -13.948 70.280 47.180 -2Y2 C29 C CH2 0 -14.608 70.013 45.850 -2Y2 N5 N NT 0 -14.123 70.976 44.852 -2Y2 C30 C CH2 0 -14.382 72.344 45.322 -2Y2 C31 C CH2 0 -13.714 72.556 46.656 -2Y2 C32 C CH2 0 -14.585 70.707 43.482 -2Y2 C33 C CH2 0 -16.041 71.040 43.232 -2Y2 N6 N NH1 0 -16.628 70.204 42.192 -2Y2 HN1 H H 0 -18.812 59.788 36.575 -2Y2 H6 H H 0 -19.807 57.202 37.239 -2Y2 H5 H H 0 -21.753 56.201 38.032 -2Y2 H4 H H 0 -23.633 57.469 38.519 -2Y2 H3 H H 0 -23.635 59.776 38.232 -2Y2 HN3 H H 0 -21.086 63.371 35.949 -2Y2 H9 H H 0 -18.799 64.706 35.364 -2Y2 H10 H H 0 -21.408 65.800 35.330 -2Y2 H10A H H 0 -20.751 65.098 34.093 -2Y2 H11 H H 0 -20.775 69.252 34.821 -2Y2 H11A H H 0 -20.799 68.351 36.113 -2Y2 H11B H H 0 -21.857 68.117 34.968 -2Y2 HN4 H H 0 -17.594 64.985 37.264 -2Y2 H13 H H 0 -18.636 66.125 39.533 -2Y2 H14 H H 0 -16.739 65.329 40.639 -2Y2 H14A H H 0 -16.113 64.838 39.271 -2Y2 H15 H H 0 -17.923 63.263 39.110 -2Y2 H16 H H 0 -18.428 63.952 41.819 -2Y2 H16A H H 0 -19.429 64.215 40.625 -2Y2 H17 H H 0 -16.147 62.858 41.286 -2Y2 H17A H H 0 -15.823 62.496 39.782 -2Y2 H18 H H 0 -19.776 61.923 40.333 -2Y2 H18A H H 0 -20.065 62.285 41.853 -2Y2 H19 H H 0 -16.461 60.558 40.999 -2Y2 H19A H H 0 -17.450 60.812 39.782 -2Y2 H20 H H 0 -18.736 60.319 41.658 -2Y2 H20A H H 0 -17.999 61.440 42.507 -2Y2 H21 H H 0 -17.771 67.921 38.316 -2Y2 HO3 H H 0 -15.779 67.898 37.624 -2Y2 H22 H H 0 -16.343 68.934 39.800 -2Y2 H22A H H 0 -15.902 67.557 40.417 -2Y2 H23 H H 0 -17.916 67.313 41.526 -2Y2 H24 H H 0 -19.528 69.119 41.560 -2Y2 H24A H H 0 -19.542 68.180 40.281 -2Y2 H26 H H 0 -18.557 71.760 38.673 -2Y2 H28 H H 0 -12.986 70.121 47.101 -2Y2 H28A H H 0 -14.305 69.660 47.847 -2Y2 H29 H H 0 -15.582 70.093 45.946 -2Y2 H29A H H 0 -14.400 69.098 45.556 -2Y2 H30 H H 0 -15.349 72.490 45.416 -2Y2 H30A H H 0 -14.032 72.990 44.668 -2Y2 H31 H H 0 -12.745 72.471 46.551 -2Y2 H31A H H 0 -13.907 73.461 46.973 -2Y2 H32 H H 0 -14.439 69.762 43.282 -2Y2 H32A H H 0 -14.037 71.226 42.862 -2Y2 H33 H H 0 -16.112 71.976 42.957 -2Y2 H33A H H 0 -16.556 70.935 44.056 -2Y2 HN6 H H 0 -16.676 70.543 41.395 +2Y2 N2 N2 N N20 0 -18.576 60.837 38.300 +2Y2 C1 C1 C CR5 0 -17.438 60.911 38.971 +2Y2 N1 N1 N NH1 0 -17.507 60.237 40.153 +2Y2 C7 C7 C CR56 0 -18.758 59.685 40.248 +2Y2 C6 C6 C CR16 0 -19.364 58.903 41.224 +2Y2 C5 C5 C CR16 0 -20.665 58.516 40.989 +2Y2 C4 C4 C CR16 0 -21.340 58.889 39.828 +2Y2 C3 C3 C CR16 0 -20.740 59.662 38.861 +2Y2 C2 C2 C CR56 0 -19.425 60.066 39.080 +2Y2 C8 C8 C C 0 -16.227 61.653 38.540 +2Y2 O1 O1 O O 0 -15.206 61.649 39.237 +2Y2 N3 N3 N NH1 0 -16.371 62.400 37.421 +2Y2 C9 C9 C CH1 0 -15.511 63.526 37.046 +2Y2 C10 C10 C CH2 0 -15.151 63.603 35.565 +2Y2 S1 S1 S S2 0 -13.991 64.920 35.138 +2Y2 C11 C11 C CH3 0 -15.025 66.167 34.356 +2Y2 C12 C12 C C 0 -16.285 64.778 37.493 +2Y2 O2 O2 O O 0 -17.307 65.113 36.870 +2Y2 N4 N4 N NH1 0 -15.819 65.441 38.571 +2Y2 C13 C13 C CH1 0 -16.534 66.485 39.324 +2Y2 C14 C14 C CH2 0 -16.801 65.999 40.765 +2Y2 C15 C15 C CH1 0 -17.717 64.756 40.980 +2Y2 C16 C16 C CH2 0 -19.212 65.055 40.751 +2Y2 C17 C17 C CH2 0 -17.514 64.122 42.369 +2Y2 C18 C18 C CH2 0 -20.125 63.835 40.985 +2Y2 C19 C19 C CH2 0 -18.419 62.898 42.626 +2Y2 C20 C20 C CH2 0 -19.893 63.182 42.345 +2Y2 C21 C21 C CH1 0 -15.794 67.832 39.151 +2Y2 O3 O3 O OH1 0 -14.509 67.706 39.765 +2Y2 C22 C22 C CH2 0 -16.458 69.140 39.681 +2Y2 C23 C23 C CH1 0 -17.875 69.577 39.225 +2Y2 C24 C24 C CH2 0 -18.015 69.993 37.742 +2Y2 C25 C25 C CSP 0 -17.193 71.151 37.372 +2Y2 C26 C26 C CSP 0 -16.534 72.079 37.070 +2Y2 C27 C27 C C 0 -18.442 70.652 40.162 +2Y2 O4 O4 O O 0 -17.834 71.715 40.336 +2Y2 O5 O5 O O2 0 -18.721 67.329 45.042 +2Y2 C28 C28 C CH2 0 -20.018 67.463 44.450 +2Y2 C29 C29 C CH2 0 -20.425 68.910 44.294 +2Y2 N5 N5 N N30 0 -19.390 69.672 43.540 +2Y2 C30 C30 C CH2 0 -18.054 69.513 44.178 +2Y2 C31 C31 C CH2 0 -17.705 68.052 44.338 +2Y2 C32 C32 C CH2 0 -19.752 71.060 43.197 +2Y2 C33 C33 C CH2 0 -20.289 71.209 41.779 +2Y2 N6 N6 N NH1 0 -19.595 70.375 40.791 +2Y2 HN1 HN1 H H 0 -16.859 60.165 40.754 +2Y2 H6 H6 H H 0 -18.911 58.651 42.007 +2Y2 H5 H5 H H 0 -21.107 57.985 41.628 +2Y2 H4 H4 H H 0 -22.227 58.605 39.701 +2Y2 H3 H3 H H 0 -21.200 59.912 38.080 +2Y2 HN3 HN3 H H 0 -17.026 62.208 36.876 +2Y2 H9 H9 H H 0 -14.674 63.471 37.572 +2Y2 H10 H10 H H 0 -14.758 62.748 35.301 +2Y2 H10A H10A H H 0 -15.972 63.721 35.049 +2Y2 H11 H11 H H 0 -14.474 66.928 34.095 +2Y2 H11A H11A H H 0 -15.710 66.462 34.985 +2Y2 H11B H11B H H 0 -15.450 65.787 33.566 +2Y2 HN4 HN4 H H 0 -15.022 65.265 38.865 +2Y2 H13 H13 H H 0 -17.425 66.598 38.913 +2Y2 H14 H14 H H 0 -17.184 66.746 41.265 +2Y2 H14A H14A H H 0 -15.928 65.810 41.162 +2Y2 H15 H15 H H 0 -17.451 64.083 40.316 +2Y2 H16 H16 H H 0 -19.338 65.368 39.832 +2Y2 H16A H16A H H 0 -19.489 65.779 41.350 +2Y2 H17 H17 H H 0 -17.691 64.796 43.058 +2Y2 H17A H17A H H 0 -16.579 63.846 42.458 +2Y2 H18 H18 H H 0 -19.964 63.172 40.278 +2Y2 H18A H18A H H 0 -21.064 64.120 40.922 +2Y2 H19 H19 H H 0 -18.319 62.618 43.563 +2Y2 H19A H19A H H 0 -18.121 62.154 42.058 +2Y2 H20 H20 H H 0 -20.394 62.338 42.384 +2Y2 H20A H20A H H 0 -20.245 63.770 43.047 +2Y2 H21 H21 H H 0 -15.651 67.962 38.182 +2Y2 HO3 HO3 H H 0 -13.978 68.345 39.515 +2Y2 H22 H22 H H 0 -15.842 69.881 39.478 +2Y2 H22A H22A H H 0 -16.479 69.071 40.663 +2Y2 H23 H23 H H 0 -18.425 68.763 39.325 +2Y2 H24 H24 H H 0 -18.959 70.203 37.559 +2Y2 H24A H24A H H 0 -17.765 69.231 37.171 +2Y2 H26 H26 H H 0 -16.001 72.830 36.825 +2Y2 H28 H28 H H 0 -20.675 67.007 45.019 +2Y2 H28A H28A H H 0 -20.025 67.025 43.569 +2Y2 H29 H29 H H 0 -21.281 68.953 43.813 +2Y2 H29A H29A H H 0 -20.556 69.312 45.181 +2Y2 H30 H30 H H 0 -18.050 69.950 45.059 +2Y2 H30A H30A H H 0 -17.369 69.946 43.623 +2Y2 H31 H31 H H 0 -16.862 67.978 44.835 +2Y2 H31A H31A H H 0 -17.570 67.650 43.451 +2Y2 H32 H32 H H 0 -18.970 71.645 43.295 +2Y2 H32A H32A H H 0 -20.428 71.393 43.827 +2Y2 H33 H33 H H 0 -21.239 70.976 41.773 +2Y2 H33A H33A H H 0 -20.214 72.147 41.507 +2Y2 HN6 HN6 H H 0 -20.008 69.624 40.607 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2Y2 N2 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){2|C<3>,2|H<1>} +2Y2 C1 C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CNO){2|C<3>} +2Y2 N1 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>} +2Y2 C7 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>} +2Y2 C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +2Y2 C5 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +2Y2 C4 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +2Y2 C3 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>} +2Y2 C2 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,3|H<1>} +2Y2 C8 C(C[5a]N[5a]2)(NCH)(O) +2Y2 O1 O(CC[5a]N) +2Y2 N3 N(CC[5a]O)(CCCH)(H) +2Y2 C9 C(CHHS)(CNO)(NCH)(H) +2Y2 C10 C(CCHN)(SC)(H)2 +2Y2 S1 S(CCHH)(CH3) +2Y2 C11 C(SC)(H)3 +2Y2 C12 C(CCHN)(NCH)(O) +2Y2 O2 O(CCN) +2Y2 N4 N(CCCH)(CCO)(H) +2Y2 C13 C(CC[6]HH)(CCHO)(NCH)(H) +2Y2 C14 C(C[6]C[6]2H)(CCHN)(H)2 +2Y2 C15 C[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,4|H<1>} +2Y2 C16 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>} +2Y2 C17 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>} +2Y2 C18 C[6](C[6]C[6]HH)2(H)2{2|C<4>,3|H<1>} +2Y2 C19 C[6](C[6]C[6]HH)2(H)2{2|C<4>,3|H<1>} +2Y2 C20 C[6](C[6]C[6]HH)2(H)2{1|C<4>,4|H<1>} +2Y2 C21 C(CCHH)(CCHN)(OH)(H) +2Y2 O3 O(CCCH)(H) +2Y2 C22 C(CCCH)(CCHO)(H)2 +2Y2 C23 C(CCHH)2(CNO)(H) +2Y2 C24 C(CCCH)(CC)(H)2 +2Y2 C25 C(CCHH)(CH) +2Y2 C26 C(CC)(H) +2Y2 C27 C(CCCH)(NCH)(O) +2Y2 O4 O(CCN) +2Y2 O5 O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +2Y2 C28 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +2Y2 C29 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +2Y2 N5 N[6](C[6]C[6]HH)2(CCHH){1|O<2>,4|H<1>} +2Y2 C30 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +2Y2 C31 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +2Y2 C32 C(N[6]C[6]2)(CHHN)(H)2 +2Y2 C33 C(CN[6]HH)(NCH)(H)2 +2Y2 N6 N(CCHH)(CCO)(H) +2Y2 HN1 H(N[5a]C[5a,6a]C[5a]) +2Y2 H6 H(C[6a]C[5a,6a]C[6a]) +2Y2 H5 H(C[6a]C[6a]2) +2Y2 H4 H(C[6a]C[6a]2) +2Y2 H3 H(C[6a]C[5a,6a]C[6a]) +2Y2 HN3 H(NCC) +2Y2 H9 H(CCCN) +2Y2 H10 H(CCHS) +2Y2 H10A H(CCHS) +2Y2 H11 H(CHHS) +2Y2 H11A H(CHHS) +2Y2 H11B H(CHHS) +2Y2 HN4 H(NCC) +2Y2 H13 H(CCCN) +2Y2 H14 H(CC[6]CH) +2Y2 H14A H(CC[6]CH) +2Y2 H15 H(C[6]C[6]2C) +2Y2 H16 H(C[6]C[6]2H) +2Y2 H16A H(C[6]C[6]2H) +2Y2 H17 H(C[6]C[6]2H) +2Y2 H17A H(C[6]C[6]2H) +2Y2 H18 H(C[6]C[6]2H) +2Y2 H18A H(C[6]C[6]2H) +2Y2 H19 H(C[6]C[6]2H) +2Y2 H19A H(C[6]C[6]2H) +2Y2 H20 H(C[6]C[6]2H) +2Y2 H20A H(C[6]C[6]2H) +2Y2 H21 H(CCCO) +2Y2 HO3 H(OC) +2Y2 H22 H(CCCH) +2Y2 H22A H(CCCH) +2Y2 H23 H(CC3) +2Y2 H24 H(CCCH) +2Y2 H24A H(CCCH) +2Y2 H26 H(CC) +2Y2 H28 H(C[6]C[6]O[6]H) +2Y2 H28A H(C[6]C[6]O[6]H) +2Y2 H29 H(C[6]C[6]N[6]H) +2Y2 H29A H(C[6]C[6]N[6]H) +2Y2 H30 H(C[6]C[6]N[6]H) +2Y2 H30A H(C[6]C[6]N[6]H) +2Y2 H31 H(C[6]C[6]O[6]H) +2Y2 H31A H(C[6]C[6]O[6]H) +2Y2 H32 H(CN[6]CH) +2Y2 H32A H(CN[6]CH) +2Y2 H33 H(CCHN) +2Y2 H33A H(CCHN) +2Y2 HN6 H(NCC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2Y2 N2 C1 DOUBLE y 1.319 0.0100 1.319 0.0100 -2Y2 C1 N1 SINGLE y 1.361 0.0114 1.361 0.0114 -2Y2 N1 C7 SINGLE y 1.371 0.0100 1.371 0.0100 -2Y2 C8 O1 DOUBLE n 1.231 0.0100 1.231 0.0100 -2Y2 S1 C11 SINGLE n 1.792 0.0100 1.792 0.0100 -2Y2 C10 S1 SINGLE n 1.813 0.0103 1.813 0.0103 -2Y2 C3 C2 DOUBLE y 1.394 0.0100 1.394 0.0100 -2Y2 N2 C2 SINGLE y 1.384 0.0100 1.384 0.0100 -2Y2 C4 C3 SINGLE y 1.375 0.0100 1.375 0.0100 -2Y2 N4 C13 SINGLE n 1.464 0.0100 1.464 0.0100 -2Y2 C27 O4 DOUBLE n 1.229 0.0102 1.229 0.0102 -2Y2 C5 C4 DOUBLE y 1.395 0.0112 1.395 0.0112 -2Y2 C6 C5 SINGLE y 1.377 0.0100 1.377 0.0100 -2Y2 C7 C2 SINGLE y 1.398 0.0100 1.398 0.0100 -2Y2 C7 C6 DOUBLE y 1.390 0.0100 1.390 0.0100 -2Y2 C1 C8 SINGLE n 1.461 0.0170 1.461 0.0170 -2Y2 C8 N3 SINGLE n 1.336 0.0103 1.336 0.0103 -2Y2 N3 C9 SINGLE n 1.456 0.0100 1.456 0.0100 -2Y2 C9 C12 SINGLE n 1.528 0.0129 1.528 0.0129 -2Y2 C9 C10 SINGLE n 1.524 0.0100 1.524 0.0100 -2Y2 C12 O2 DOUBLE n 1.229 0.0102 1.229 0.0102 -2Y2 C12 N4 SINGLE n 1.337 0.0102 1.337 0.0102 -2Y2 C13 C21 SINGLE n 1.537 0.0100 1.537 0.0100 -2Y2 C13 C14 SINGLE n 1.528 0.0145 1.528 0.0145 -2Y2 C14 C15 SINGLE n 1.526 0.0115 1.526 0.0115 -2Y2 C15 C17 SINGLE n 1.524 0.0100 1.524 0.0100 -2Y2 C15 C16 SINGLE n 1.524 0.0100 1.524 0.0100 -2Y2 C16 C18 SINGLE n 1.527 0.0100 1.527 0.0100 -2Y2 C18 C20 SINGLE n 1.517 0.0112 1.517 0.0112 -2Y2 C17 C19 SINGLE n 1.527 0.0100 1.527 0.0100 -2Y2 C19 C20 SINGLE n 1.517 0.0112 1.517 0.0112 -2Y2 C21 O3 SINGLE n 1.424 0.0199 1.424 0.0199 -2Y2 C21 C22 SINGLE n 1.525 0.0100 1.525 0.0100 -2Y2 C22 C23 SINGLE n 1.530 0.0200 1.530 0.0200 -2Y2 C23 C27 SINGLE n 1.524 0.0100 1.524 0.0100 -2Y2 C23 C24 SINGLE n 1.520 0.0145 1.520 0.0145 -2Y2 C24 C25 SINGLE n 1.467 0.0186 1.467 0.0186 -2Y2 C25 C26 TRIPLE n 1.180 0.0167 1.180 0.0167 -2Y2 C27 N6 SINGLE n 1.330 0.0100 1.330 0.0100 -2Y2 C29 N5 SINGLE n 1.464 0.0116 1.464 0.0116 -2Y2 O5 C28 SINGLE n 1.420 0.0100 1.420 0.0100 -2Y2 C33 N6 SINGLE n 1.455 0.0100 1.455 0.0100 -2Y2 C28 C29 SINGLE n 1.506 0.0100 1.506 0.0100 -2Y2 N5 C30 SINGLE n 1.464 0.0116 1.464 0.0116 -2Y2 C30 C31 SINGLE n 1.506 0.0100 1.506 0.0100 -2Y2 O5 C31 SINGLE n 1.420 0.0100 1.420 0.0100 -2Y2 N5 C32 SINGLE n 1.464 0.0106 1.464 0.0106 -2Y2 C32 C33 SINGLE n 1.511 0.0100 1.511 0.0100 -2Y2 N1 HN1 SINGLE n 1.016 0.0100 0.878 0.0200 -2Y2 C6 H6 SINGLE n 1.082 0.0130 0.936 0.0156 -2Y2 C5 H5 SINGLE n 1.082 0.0130 0.941 0.0181 -2Y2 C4 H4 SINGLE n 1.082 0.0130 0.939 0.0159 -2Y2 C3 H3 SINGLE n 1.082 0.0130 0.940 0.0194 -2Y2 N3 HN3 SINGLE n 1.016 0.0100 0.873 0.0101 -2Y2 C9 H9 SINGLE n 1.089 0.0100 0.983 0.0100 -2Y2 C10 H10 SINGLE n 1.089 0.0100 0.970 0.0100 -2Y2 C10 H10A SINGLE n 1.089 0.0100 0.970 0.0100 -2Y2 C11 H11 SINGLE n 1.089 0.0100 0.965 0.0170 -2Y2 C11 H11A SINGLE n 1.089 0.0100 0.965 0.0170 -2Y2 C11 H11B SINGLE n 1.089 0.0100 0.965 0.0170 -2Y2 N4 HN4 SINGLE n 1.016 0.0100 0.872 0.0200 -2Y2 C13 H13 SINGLE n 1.089 0.0100 0.989 0.0122 -2Y2 C14 H14 SINGLE n 1.089 0.0100 0.981 0.0140 -2Y2 C14 H14A SINGLE n 1.089 0.0100 0.981 0.0140 -2Y2 C15 H15 SINGLE n 1.089 0.0100 0.983 0.0100 -2Y2 C16 H16 SINGLE n 1.089 0.0100 0.978 0.0143 -2Y2 C16 H16A SINGLE n 1.089 0.0100 0.978 0.0143 -2Y2 C17 H17 SINGLE n 1.089 0.0100 0.978 0.0143 -2Y2 C17 H17A SINGLE n 1.089 0.0100 0.978 0.0143 -2Y2 C18 H18 SINGLE n 1.089 0.0100 0.982 0.0142 -2Y2 C18 H18A SINGLE n 1.089 0.0100 0.982 0.0142 -2Y2 C19 H19 SINGLE n 1.089 0.0100 0.982 0.0142 -2Y2 C19 H19A SINGLE n 1.089 0.0100 0.982 0.0142 -2Y2 C20 H20 SINGLE n 1.089 0.0100 0.981 0.0138 -2Y2 C20 H20A SINGLE n 1.089 0.0100 0.981 0.0138 -2Y2 C21 H21 SINGLE n 1.089 0.0100 0.992 0.0184 -2Y2 O3 HO3 SINGLE n 0.970 0.0120 0.848 0.0200 -2Y2 C22 H22 SINGLE n 1.089 0.0100 0.983 0.0100 -2Y2 C22 H22A SINGLE n 1.089 0.0100 0.983 0.0100 -2Y2 C23 H23 SINGLE n 1.089 0.0100 0.986 0.0200 -2Y2 C24 H24 SINGLE n 1.089 0.0100 0.986 0.0178 -2Y2 C24 H24A SINGLE n 1.089 0.0100 0.986 0.0178 -2Y2 C26 H26 SINGLE n 1.048 0.0100 0.950 0.0200 -2Y2 C28 H28 SINGLE n 1.089 0.0100 0.978 0.0127 -2Y2 C28 H28A SINGLE n 1.089 0.0100 0.978 0.0127 -2Y2 C29 H29 SINGLE n 1.089 0.0100 0.983 0.0103 -2Y2 C29 H29A SINGLE n 1.089 0.0100 0.983 0.0103 -2Y2 C30 H30 SINGLE n 1.089 0.0100 0.983 0.0103 -2Y2 C30 H30A SINGLE n 1.089 0.0100 0.983 0.0103 -2Y2 C31 H31 SINGLE n 1.089 0.0100 0.978 0.0127 -2Y2 C31 H31A SINGLE n 1.089 0.0100 0.978 0.0127 -2Y2 C32 H32 SINGLE n 1.089 0.0100 0.977 0.0152 -2Y2 C32 H32A SINGLE n 1.089 0.0100 0.977 0.0152 -2Y2 C33 H33 SINGLE n 1.089 0.0100 0.978 0.0100 -2Y2 C33 H33A SINGLE n 1.089 0.0100 0.978 0.0100 -2Y2 N6 HN6 SINGLE n 1.016 0.0100 0.872 0.0200 +2Y2 N2 C1 DOUBLE y 1.322 0.0100 1.322 0.0100 +2Y2 C1 N1 SINGLE y 1.361 0.0100 1.361 0.0100 +2Y2 N1 C7 SINGLE y 1.370 0.0100 1.370 0.0100 +2Y2 C8 O1 DOUBLE n 1.234 0.0100 1.234 0.0100 +2Y2 S1 C11 SINGLE n 1.798 0.0100 1.798 0.0100 +2Y2 C10 S1 SINGLE n 1.805 0.0100 1.805 0.0100 +2Y2 C3 C2 DOUBLE y 1.393 0.0100 1.393 0.0100 +2Y2 N2 C2 SINGLE y 1.387 0.0100 1.387 0.0100 +2Y2 C4 C3 SINGLE y 1.375 0.0106 1.375 0.0106 +2Y2 N4 C13 SINGLE n 1.462 0.0114 1.462 0.0114 +2Y2 C27 O4 DOUBLE n 1.227 0.0169 1.227 0.0169 +2Y2 C5 C4 DOUBLE y 1.394 0.0120 1.394 0.0120 +2Y2 C6 C5 SINGLE y 1.377 0.0107 1.377 0.0107 +2Y2 C7 C2 SINGLE y 1.399 0.0100 1.399 0.0100 +2Y2 C7 C6 DOUBLE y 1.390 0.0100 1.390 0.0100 +2Y2 C1 C8 SINGLE n 1.481 0.0112 1.481 0.0112 +2Y2 C8 N3 SINGLE n 1.344 0.0109 1.344 0.0109 +2Y2 N3 C9 SINGLE n 1.447 0.0192 1.447 0.0192 +2Y2 C9 C12 SINGLE n 1.530 0.0115 1.530 0.0115 +2Y2 C9 C10 SINGLE n 1.523 0.0100 1.523 0.0100 +2Y2 C12 O2 DOUBLE n 1.235 0.0159 1.235 0.0159 +2Y2 C12 N4 SINGLE n 1.340 0.0100 1.340 0.0100 +2Y2 C13 C21 SINGLE n 1.537 0.0100 1.537 0.0100 +2Y2 C13 C14 SINGLE n 1.532 0.0100 1.532 0.0100 +2Y2 C14 C15 SINGLE n 1.525 0.0175 1.525 0.0175 +2Y2 C15 C17 SINGLE n 1.530 0.0100 1.530 0.0100 +2Y2 C15 C16 SINGLE n 1.530 0.0100 1.530 0.0100 +2Y2 C16 C18 SINGLE n 1.525 0.0173 1.525 0.0173 +2Y2 C18 C20 SINGLE n 1.515 0.0150 1.515 0.0150 +2Y2 C17 C19 SINGLE n 1.525 0.0173 1.525 0.0173 +2Y2 C19 C20 SINGLE n 1.515 0.0150 1.515 0.0150 +2Y2 C21 O3 SINGLE n 1.427 0.0100 1.427 0.0100 +2Y2 C21 C22 SINGLE n 1.522 0.0200 1.522 0.0200 +2Y2 C22 C23 SINGLE n 1.531 0.0139 1.531 0.0139 +2Y2 C23 C27 SINGLE n 1.525 0.0100 1.525 0.0100 +2Y2 C23 C24 SINGLE n 1.539 0.0100 1.539 0.0100 +2Y2 C24 C25 SINGLE n 1.466 0.0100 1.466 0.0100 +2Y2 C25 C26 TRIPLE n 1.178 0.0132 1.178 0.0132 +2Y2 C27 N6 SINGLE n 1.334 0.0100 1.334 0.0100 +2Y2 C29 N5 SINGLE n 1.465 0.0136 1.465 0.0136 +2Y2 O5 C28 SINGLE n 1.420 0.0130 1.420 0.0130 +2Y2 C33 N6 SINGLE n 1.457 0.0174 1.457 0.0174 +2Y2 C28 C29 SINGLE n 1.506 0.0113 1.506 0.0113 +2Y2 N5 C30 SINGLE n 1.465 0.0136 1.465 0.0136 +2Y2 C30 C31 SINGLE n 1.506 0.0113 1.506 0.0113 +2Y2 O5 C31 SINGLE n 1.420 0.0130 1.420 0.0130 +2Y2 N5 C32 SINGLE n 1.462 0.0100 1.462 0.0100 +2Y2 C32 C33 SINGLE n 1.517 0.0143 1.517 0.0143 +2Y2 N1 HN1 SINGLE n 1.013 0.0120 0.887 0.0200 +2Y2 C6 H6 SINGLE n 1.085 0.0150 0.939 0.0177 +2Y2 C5 H5 SINGLE n 1.085 0.0150 0.941 0.0176 +2Y2 C4 H4 SINGLE n 1.085 0.0150 0.940 0.0171 +2Y2 C3 H3 SINGLE n 1.085 0.0150 0.940 0.0189 +2Y2 N3 HN3 SINGLE n 1.013 0.0120 0.872 0.0100 +2Y2 C9 H9 SINGLE n 1.092 0.0100 0.990 0.0108 +2Y2 C10 H10 SINGLE n 1.092 0.0100 0.977 0.0100 +2Y2 C10 H10A SINGLE n 1.092 0.0100 0.977 0.0100 +2Y2 C11 H11 SINGLE n 1.092 0.0100 0.975 0.0110 +2Y2 C11 H11A SINGLE n 1.092 0.0100 0.975 0.0110 +2Y2 C11 H11B SINGLE n 1.092 0.0100 0.975 0.0110 +2Y2 N4 HN4 SINGLE n 1.013 0.0120 0.860 0.0200 +2Y2 C13 H13 SINGLE n 1.092 0.0100 0.990 0.0200 +2Y2 C14 H14 SINGLE n 1.092 0.0100 0.977 0.0130 +2Y2 C14 H14A SINGLE n 1.092 0.0100 0.977 0.0130 +2Y2 C15 H15 SINGLE n 1.092 0.0100 0.981 0.0200 +2Y2 C16 H16 SINGLE n 1.092 0.0100 0.979 0.0138 +2Y2 C16 H16A SINGLE n 1.092 0.0100 0.979 0.0138 +2Y2 C17 H17 SINGLE n 1.092 0.0100 0.979 0.0138 +2Y2 C17 H17A SINGLE n 1.092 0.0100 0.979 0.0138 +2Y2 C18 H18 SINGLE n 1.092 0.0100 0.983 0.0126 +2Y2 C18 H18A SINGLE n 1.092 0.0100 0.983 0.0126 +2Y2 C19 H19 SINGLE n 1.092 0.0100 0.983 0.0126 +2Y2 C19 H19A SINGLE n 1.092 0.0100 0.983 0.0126 +2Y2 C20 H20 SINGLE n 1.092 0.0100 0.982 0.0143 +2Y2 C20 H20A SINGLE n 1.092 0.0100 0.982 0.0143 +2Y2 C21 H21 SINGLE n 1.092 0.0100 0.988 0.0184 +2Y2 O3 HO3 SINGLE n 0.972 0.0180 0.864 0.0200 +2Y2 C22 H22 SINGLE n 1.092 0.0100 0.985 0.0129 +2Y2 C22 H22A SINGLE n 1.092 0.0100 0.985 0.0129 +2Y2 C23 H23 SINGLE n 1.092 0.0100 0.990 0.0200 +2Y2 C24 H24 SINGLE n 1.092 0.0100 0.984 0.0200 +2Y2 C24 H24A SINGLE n 1.092 0.0100 0.984 0.0200 +2Y2 C26 H26 SINGLE n 1.044 0.0220 0.953 0.0200 +2Y2 C28 H28 SINGLE n 1.092 0.0100 0.981 0.0188 +2Y2 C28 H28A SINGLE n 1.092 0.0100 0.981 0.0188 +2Y2 C29 H29 SINGLE n 1.092 0.0100 0.982 0.0103 +2Y2 C29 H29A SINGLE n 1.092 0.0100 0.982 0.0103 +2Y2 C30 H30 SINGLE n 1.092 0.0100 0.982 0.0103 +2Y2 C30 H30A SINGLE n 1.092 0.0100 0.982 0.0103 +2Y2 C31 H31 SINGLE n 1.092 0.0100 0.981 0.0188 +2Y2 C31 H31A SINGLE n 1.092 0.0100 0.981 0.0188 +2Y2 C32 H32 SINGLE n 1.092 0.0100 0.981 0.0117 +2Y2 C32 H32A SINGLE n 1.092 0.0100 0.981 0.0117 +2Y2 C33 H33 SINGLE n 1.092 0.0100 0.979 0.0175 +2Y2 C33 H33A SINGLE n 1.092 0.0100 0.979 0.0175 +2Y2 N6 HN6 SINGLE n 1.013 0.0120 0.874 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -227,183 +326,184 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2Y2 C1 N2 C2 105.759 1.50 -2Y2 N2 C1 N1 111.932 1.50 -2Y2 N2 C1 C8 123.483 2.60 -2Y2 N1 C1 C8 124.584 2.91 -2Y2 C1 N1 C7 107.298 1.50 -2Y2 C1 N1 HN1 126.395 1.50 -2Y2 C7 N1 HN1 126.307 1.62 -2Y2 N1 C7 C2 105.366 1.50 -2Y2 N1 C7 C6 132.390 1.50 -2Y2 C2 C7 C6 122.244 1.50 -2Y2 C5 C6 C7 116.713 1.50 -2Y2 C5 C6 H6 121.573 1.50 -2Y2 C7 C6 H6 121.713 1.50 -2Y2 C4 C5 C6 121.628 1.50 -2Y2 C4 C5 H5 119.240 1.50 -2Y2 C6 C5 H5 119.132 1.50 -2Y2 C3 C4 C5 121.628 1.50 -2Y2 C3 C4 H4 119.132 1.50 -2Y2 C5 C4 H4 119.240 1.50 -2Y2 C2 C3 C4 117.727 1.50 -2Y2 C2 C3 H3 120.915 1.50 -2Y2 C4 C3 H3 121.359 1.50 -2Y2 C3 C2 N2 130.295 1.50 -2Y2 C3 C2 C7 120.060 1.50 -2Y2 N2 C2 C7 109.645 1.50 -2Y2 O1 C8 C1 121.799 1.50 -2Y2 O1 C8 N3 121.782 1.50 -2Y2 C1 C8 N3 116.419 1.69 -2Y2 C8 N3 C9 121.039 1.61 -2Y2 C8 N3 HN3 119.739 1.50 -2Y2 C9 N3 HN3 119.222 1.91 -2Y2 N3 C9 C12 110.342 2.62 -2Y2 N3 C9 C10 111.090 1.58 -2Y2 N3 C9 H9 108.209 1.50 -2Y2 C12 C9 C10 109.498 1.55 -2Y2 C12 C9 H9 107.555 1.50 -2Y2 C10 C9 H9 107.802 1.50 -2Y2 S1 C10 C9 112.239 3.00 -2Y2 S1 C10 H10 108.654 1.50 -2Y2 S1 C10 H10A 108.654 1.50 -2Y2 C9 C10 H10 108.695 1.50 -2Y2 C9 C10 H10A 108.695 1.50 -2Y2 H10 C10 H10A 107.812 1.50 -2Y2 C11 S1 C10 100.600 1.50 -2Y2 S1 C11 H11 109.425 1.50 -2Y2 S1 C11 H11A 109.425 1.50 -2Y2 S1 C11 H11B 109.425 1.50 -2Y2 H11 C11 H11A 109.509 1.50 -2Y2 H11 C11 H11B 109.509 1.50 -2Y2 H11A C11 H11B 109.509 1.50 -2Y2 C9 C12 O2 119.494 1.50 -2Y2 C9 C12 N4 116.884 1.50 -2Y2 O2 C12 N4 123.622 1.50 -2Y2 C13 N4 C12 123.632 1.63 -2Y2 C13 N4 HN4 117.489 3.00 -2Y2 C12 N4 HN4 118.879 1.83 -2Y2 N4 C13 C21 109.748 1.50 -2Y2 N4 C13 C14 110.458 1.50 -2Y2 N4 C13 H13 108.194 1.50 -2Y2 C21 C13 C14 111.094 2.85 -2Y2 C21 C13 H13 107.639 1.50 -2Y2 C14 C13 H13 108.236 1.50 -2Y2 C13 C14 C15 113.198 2.74 -2Y2 C13 C14 H14 107.930 1.50 -2Y2 C13 C14 H14A 107.930 1.50 -2Y2 C15 C14 H14 108.361 1.50 -2Y2 C15 C14 H14A 108.361 1.50 -2Y2 H14 C14 H14A 107.474 1.50 -2Y2 C14 C15 C17 111.907 1.50 -2Y2 C14 C15 C16 111.907 1.50 -2Y2 C14 C15 H15 107.292 1.50 -2Y2 C17 C15 C16 109.635 1.50 -2Y2 C17 C15 H15 107.897 1.50 -2Y2 C16 C15 H15 107.897 1.50 -2Y2 C15 C16 C18 112.229 1.50 -2Y2 C15 C16 H16 109.293 1.50 -2Y2 C15 C16 H16A 109.293 1.50 -2Y2 C18 C16 H16 109.267 1.50 -2Y2 C18 C16 H16A 109.267 1.50 -2Y2 H16 C16 H16A 107.919 1.50 -2Y2 C15 C17 C19 112.229 1.50 -2Y2 C15 C17 H17 109.293 1.50 -2Y2 C15 C17 H17A 109.293 1.50 -2Y2 C19 C17 H17 109.267 1.50 -2Y2 C19 C17 H17A 109.267 1.50 -2Y2 H17 C17 H17A 107.919 1.50 -2Y2 C16 C18 C20 111.360 1.50 -2Y2 C16 C18 H18 109.388 1.50 -2Y2 C16 C18 H18A 109.388 1.50 -2Y2 C20 C18 H18 109.386 1.50 -2Y2 C20 C18 H18A 109.386 1.50 -2Y2 H18 C18 H18A 108.036 1.50 -2Y2 C17 C19 C20 111.360 1.50 -2Y2 C17 C19 H19 109.388 1.50 -2Y2 C17 C19 H19A 109.388 1.50 -2Y2 C20 C19 H19 109.386 1.50 -2Y2 C20 C19 H19A 109.386 1.50 -2Y2 H19 C19 H19A 108.036 1.50 -2Y2 C18 C20 C19 111.038 1.50 -2Y2 C18 C20 H20 109.386 1.50 -2Y2 C18 C20 H20A 109.386 1.50 -2Y2 C19 C20 H20 109.386 1.50 -2Y2 C19 C20 H20A 109.386 1.50 -2Y2 H20 C20 H20A 108.036 1.50 -2Y2 C13 C21 O3 109.040 1.72 -2Y2 C13 C21 C22 114.793 1.69 -2Y2 C13 C21 H21 108.500 1.50 -2Y2 O3 C21 C22 109.024 2.32 -2Y2 O3 C21 H21 108.700 1.50 -2Y2 C22 C21 H21 108.603 1.50 -2Y2 C21 O3 HO3 108.640 2.32 -2Y2 C21 C22 C23 117.566 3.00 -2Y2 C21 C22 H22 108.468 1.50 -2Y2 C21 C22 H22A 108.468 1.50 -2Y2 C23 C22 H22 108.447 1.50 -2Y2 C23 C22 H22A 108.447 1.50 -2Y2 H22 C22 H22A 106.914 1.50 -2Y2 C22 C23 C27 110.094 2.47 -2Y2 C22 C23 C24 111.102 1.80 -2Y2 C22 C23 H23 107.780 1.50 -2Y2 C27 C23 C24 109.657 2.52 -2Y2 C27 C23 H23 108.369 1.50 -2Y2 C24 C23 H23 108.078 1.50 -2Y2 C23 C24 C25 110.326 2.62 -2Y2 C23 C24 H24 109.297 1.50 -2Y2 C23 C24 H24A 109.297 1.50 -2Y2 C25 C24 H24 109.115 1.50 -2Y2 C25 C24 H24A 109.115 1.50 -2Y2 H24 C24 H24A 107.947 1.50 -2Y2 C24 C25 C26 177.449 1.50 -2Y2 C25 C26 H26 179.884 1.50 -2Y2 O4 C27 C23 121.107 1.75 -2Y2 O4 C27 N6 122.754 1.50 -2Y2 C23 C27 N6 116.139 1.50 -2Y2 C28 O5 C31 109.829 1.50 -2Y2 O5 C28 C29 111.652 1.50 -2Y2 O5 C28 H28 109.195 1.50 -2Y2 O5 C28 H28A 109.195 1.50 -2Y2 C29 C28 H28 109.301 1.50 -2Y2 C29 C28 H28A 109.301 1.50 -2Y2 H28 C28 H28A 108.175 1.50 -2Y2 N5 C29 C28 110.272 1.50 -2Y2 N5 C29 H29 109.589 1.50 -2Y2 N5 C29 H29A 109.589 1.50 -2Y2 C28 C29 H29 109.668 1.50 -2Y2 C28 C29 H29A 109.668 1.50 -2Y2 H29 C29 H29A 108.316 1.50 -2Y2 C29 N5 C30 108.582 1.50 -2Y2 C29 N5 C32 111.301 1.72 -2Y2 C30 N5 C32 111.301 1.72 -2Y2 N5 C30 C31 110.272 1.50 -2Y2 N5 C30 H30 109.589 1.50 -2Y2 N5 C30 H30A 109.589 1.50 -2Y2 C31 C30 H30 109.668 1.50 -2Y2 C31 C30 H30A 109.668 1.50 -2Y2 H30 C30 H30A 108.316 1.50 -2Y2 C30 C31 O5 111.652 1.50 -2Y2 C30 C31 H31 109.301 1.50 -2Y2 C30 C31 H31A 109.301 1.50 -2Y2 O5 C31 H31 109.195 1.50 -2Y2 O5 C31 H31A 109.195 1.50 -2Y2 H31 C31 H31A 108.175 1.50 -2Y2 N5 C32 C33 112.109 1.50 -2Y2 N5 C32 H32 109.229 1.50 -2Y2 N5 C32 H32A 109.229 1.50 -2Y2 C33 C32 H32 109.198 1.50 -2Y2 C33 C32 H32A 109.198 1.50 -2Y2 H32 C32 H32A 108.078 1.50 -2Y2 N6 C33 C32 112.253 1.69 -2Y2 N6 C33 H33 109.102 1.50 -2Y2 N6 C33 H33A 109.102 1.50 -2Y2 C32 C33 H33 109.519 1.50 -2Y2 C32 C33 H33A 109.519 1.50 -2Y2 H33 C33 H33A 107.996 1.50 -2Y2 C27 N6 C33 123.005 1.80 -2Y2 C27 N6 HN6 118.726 1.94 -2Y2 C33 N6 HN6 118.268 1.83 +2Y2 C1 N2 C2 105.898 1.50 +2Y2 N2 C1 N1 111.708 1.50 +2Y2 N2 C1 C8 124.538 3.00 +2Y2 N1 C1 C8 123.754 3.00 +2Y2 C1 N1 C7 107.415 1.50 +2Y2 C1 N1 HN1 126.284 1.50 +2Y2 C7 N1 HN1 126.302 3.00 +2Y2 N1 C7 C2 105.551 1.50 +2Y2 N1 C7 C6 132.260 1.50 +2Y2 C2 C7 C6 122.189 1.50 +2Y2 C5 C6 C7 116.790 1.50 +2Y2 C5 C6 H6 121.499 1.50 +2Y2 C7 C6 H6 121.710 1.50 +2Y2 C4 C5 C6 121.577 1.50 +2Y2 C4 C5 H5 119.270 1.50 +2Y2 C6 C5 H5 119.152 1.50 +2Y2 C3 C4 C5 121.577 1.50 +2Y2 C3 C4 H4 119.152 1.50 +2Y2 C5 C4 H4 119.270 1.50 +2Y2 C2 C3 C4 117.715 1.50 +2Y2 C2 C3 H3 120.979 1.50 +2Y2 C4 C3 H3 121.305 1.50 +2Y2 C3 C2 N2 130.421 1.50 +2Y2 C3 C2 C7 120.150 1.50 +2Y2 N2 C2 C7 109.429 1.50 +2Y2 O1 C8 C1 121.840 1.50 +2Y2 O1 C8 N3 122.628 1.90 +2Y2 C1 C8 N3 115.532 1.50 +2Y2 C8 N3 C9 121.472 2.17 +2Y2 C8 N3 HN3 119.353 1.96 +2Y2 C9 N3 HN3 119.175 3.00 +2Y2 N3 C9 C12 110.703 3.00 +2Y2 N3 C9 C10 111.658 3.00 +2Y2 N3 C9 H9 108.164 1.50 +2Y2 C12 C9 C10 109.492 1.50 +2Y2 C12 C9 H9 108.121 1.58 +2Y2 C10 C9 H9 109.376 1.50 +2Y2 S1 C10 C9 113.823 3.00 +2Y2 S1 C10 H10 108.552 1.50 +2Y2 S1 C10 H10A 108.552 1.50 +2Y2 C9 C10 H10 108.461 1.50 +2Y2 C9 C10 H10A 108.461 1.50 +2Y2 H10 C10 H10A 107.737 1.50 +2Y2 C11 S1 C10 100.602 2.78 +2Y2 S1 C11 H11 109.472 1.50 +2Y2 S1 C11 H11A 109.472 1.50 +2Y2 S1 C11 H11B 109.472 1.50 +2Y2 H11 C11 H11A 109.569 2.44 +2Y2 H11 C11 H11B 109.569 2.44 +2Y2 H11A C11 H11B 109.569 2.44 +2Y2 C9 C12 O2 120.100 1.50 +2Y2 C9 C12 N4 116.417 1.50 +2Y2 O2 C12 N4 123.483 1.50 +2Y2 C13 N4 C12 123.404 3.00 +2Y2 C13 N4 HN4 117.539 3.00 +2Y2 C12 N4 HN4 119.057 3.00 +2Y2 N4 C13 C21 109.806 2.45 +2Y2 N4 C13 C14 110.376 2.02 +2Y2 N4 C13 H13 108.053 1.50 +2Y2 C21 C13 C14 110.837 3.00 +2Y2 C21 C13 H13 107.561 1.50 +2Y2 C14 C13 H13 107.917 3.00 +2Y2 C13 C14 C15 113.226 3.00 +2Y2 C13 C14 H14 107.910 1.50 +2Y2 C13 C14 H14A 107.910 1.50 +2Y2 C15 C14 H14 108.821 1.50 +2Y2 C15 C14 H14A 108.821 1.50 +2Y2 H14 C14 H14A 107.697 1.50 +2Y2 C14 C15 C17 111.695 1.50 +2Y2 C14 C15 C16 111.695 1.50 +2Y2 C14 C15 H15 107.519 1.50 +2Y2 C17 C15 C16 109.852 1.50 +2Y2 C17 C15 H15 107.682 1.50 +2Y2 C16 C15 H15 107.682 1.50 +2Y2 C15 C16 C18 112.416 1.81 +2Y2 C15 C16 H16 109.150 1.50 +2Y2 C15 C16 H16A 109.150 1.50 +2Y2 C18 C16 H16 109.268 1.50 +2Y2 C18 C16 H16A 109.268 1.50 +2Y2 H16 C16 H16A 107.916 1.50 +2Y2 C15 C17 C19 112.416 1.81 +2Y2 C15 C17 H17 109.150 1.50 +2Y2 C15 C17 H17A 109.150 1.50 +2Y2 C19 C17 H17 109.268 1.50 +2Y2 C19 C17 H17A 109.268 1.50 +2Y2 H17 C17 H17A 107.916 1.50 +2Y2 C16 C18 C20 111.387 2.17 +2Y2 C16 C18 H18 109.341 1.50 +2Y2 C16 C18 H18A 109.341 1.50 +2Y2 C20 C18 H18 109.360 1.50 +2Y2 C20 C18 H18A 109.360 1.50 +2Y2 H18 C18 H18A 108.037 1.50 +2Y2 C17 C19 C20 111.387 2.17 +2Y2 C17 C19 H19 109.341 1.50 +2Y2 C17 C19 H19A 109.341 1.50 +2Y2 C20 C19 H19 109.360 1.50 +2Y2 C20 C19 H19A 109.360 1.50 +2Y2 H19 C19 H19A 108.037 1.50 +2Y2 C18 C20 C19 111.147 2.99 +2Y2 C18 C20 H20 109.360 1.50 +2Y2 C18 C20 H20A 109.360 1.50 +2Y2 C19 C20 H20 109.360 1.50 +2Y2 C19 C20 H20A 109.360 1.50 +2Y2 H20 C20 H20A 108.037 1.50 +2Y2 C13 C21 O3 109.134 3.00 +2Y2 C13 C21 C22 113.806 3.00 +2Y2 C13 C21 H21 108.357 1.68 +2Y2 O3 C21 C22 109.120 3.00 +2Y2 O3 C21 H21 108.558 1.50 +2Y2 C22 C21 H21 108.640 2.13 +2Y2 C21 O3 HO3 108.888 3.00 +2Y2 C21 C22 C23 116.957 3.00 +2Y2 C21 C22 H22 108.489 1.50 +2Y2 C21 C22 H22A 108.489 1.50 +2Y2 C23 C22 H22 108.439 1.50 +2Y2 C23 C22 H22A 108.439 1.50 +2Y2 H22 C22 H22A 107.054 1.50 +2Y2 C22 C23 C27 110.127 3.00 +2Y2 C22 C23 C24 110.944 2.88 +2Y2 C22 C23 H23 107.702 3.00 +2Y2 C27 C23 C24 109.882 3.00 +2Y2 C27 C23 H23 108.803 1.50 +2Y2 C24 C23 H23 107.263 1.66 +2Y2 C23 C24 C25 111.981 1.50 +2Y2 C23 C24 H24 109.294 1.50 +2Y2 C23 C24 H24A 109.294 1.50 +2Y2 C25 C24 H24 109.158 1.50 +2Y2 C25 C24 H24A 109.158 1.50 +2Y2 H24 C24 H24A 107.921 1.50 +2Y2 C24 C25 C26 180.000 3.00 +2Y2 C25 C26 H26 180.000 3.00 +2Y2 O4 C27 C23 120.851 1.50 +2Y2 O4 C27 N6 122.656 1.50 +2Y2 C23 C27 N6 116.493 2.02 +2Y2 C28 O5 C31 109.840 1.50 +2Y2 O5 C28 C29 111.608 1.50 +2Y2 O5 C28 H28 109.192 1.50 +2Y2 O5 C28 H28A 109.192 1.50 +2Y2 C29 C28 H28 109.319 1.50 +2Y2 C29 C28 H28A 109.319 1.50 +2Y2 H28 C28 H28A 108.237 1.54 +2Y2 N5 C29 C28 110.238 1.50 +2Y2 N5 C29 H29 109.603 1.50 +2Y2 N5 C29 H29A 109.603 1.50 +2Y2 C28 C29 H29 109.683 1.50 +2Y2 C28 C29 H29A 109.683 1.50 +2Y2 H29 C29 H29A 108.330 1.71 +2Y2 C29 N5 C30 108.709 1.50 +2Y2 C29 N5 C32 111.619 3.00 +2Y2 C30 N5 C32 111.619 3.00 +2Y2 N5 C30 C31 110.238 1.50 +2Y2 N5 C30 H30 109.603 1.50 +2Y2 N5 C30 H30A 109.603 1.50 +2Y2 C31 C30 H30 109.683 1.50 +2Y2 C31 C30 H30A 109.683 1.50 +2Y2 H30 C30 H30A 108.330 1.71 +2Y2 C30 C31 O5 111.608 1.50 +2Y2 C30 C31 H31 109.319 1.50 +2Y2 C30 C31 H31A 109.319 1.50 +2Y2 O5 C31 H31 109.192 1.50 +2Y2 O5 C31 H31A 109.192 1.50 +2Y2 H31 C31 H31A 108.237 1.54 +2Y2 N5 C32 C33 112.410 1.50 +2Y2 N5 C32 H32 109.181 1.50 +2Y2 N5 C32 H32A 109.181 1.50 +2Y2 C33 C32 H32 109.111 1.50 +2Y2 C33 C32 H32A 109.111 1.50 +2Y2 H32 C32 H32A 107.858 2.42 +2Y2 N6 C33 C32 111.825 3.00 +2Y2 N6 C33 H33 109.104 1.50 +2Y2 N6 C33 H33A 109.104 1.50 +2Y2 C32 C33 H33 109.402 1.50 +2Y2 C32 C33 H33A 109.402 1.50 +2Y2 H33 C33 H33A 107.951 1.50 +2Y2 C27 N6 C33 123.714 3.00 +2Y2 C27 N6 HN6 117.262 3.00 +2Y2 C33 N6 HN6 119.024 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -414,51 +514,50 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2Y2 const_sp2_sp2_2 C8 C1 N2 C2 180.000 5.0 2 -2Y2 const_32 C3 C2 N2 C1 180.000 10.0 2 -2Y2 sp2_sp3_7 C8 N3 C9 C12 0.000 10.0 6 -2Y2 sp3_sp3_85 S1 C10 C9 N3 180.000 10.0 3 -2Y2 sp2_sp3_13 O2 C12 C9 N3 0.000 10.0 6 -2Y2 sp3_sp3_82 C9 C10 S1 C11 180.000 10.0 3 -2Y2 sp3_sp3_79 H11 C11 S1 C10 180.000 10.0 3 -2Y2 sp2_sp2_9 C9 C12 N4 C13 180.000 5.0 2 -2Y2 sp2_sp3_1 C12 N4 C13 C21 0.000 10.0 6 -2Y2 sp3_sp3_103 N4 C13 C14 C15 180.000 10.0 3 -2Y2 sp3_sp3_94 N4 C13 C21 O3 180.000 10.0 3 -2Y2 const_sp2_sp2_5 C8 C1 N1 C7 180.000 5.0 2 -2Y2 sp2_sp2_4 N2 C1 C8 O1 180.000 5.0 2 -2Y2 sp3_sp3_113 C13 C14 C15 C17 -60.000 10.0 3 -2Y2 sp3_sp3_124 C14 C15 C16 C18 60.000 10.0 3 -2Y2 sp3_sp3_7 C14 C15 C17 C19 180.000 10.0 3 -2Y2 sp3_sp3_37 C15 C16 C18 C20 60.000 10.0 3 -2Y2 sp3_sp3_10 C15 C17 C19 C20 -60.000 10.0 3 -2Y2 sp3_sp3_28 C16 C18 C20 C19 -60.000 10.0 3 -2Y2 sp3_sp3_19 C17 C19 C20 C18 60.000 10.0 3 -2Y2 sp3_sp3_130 C13 C21 O3 HO3 180.000 10.0 3 -2Y2 sp3_sp3_133 C13 C21 C22 C23 180.000 10.0 3 -2Y2 sp3_sp3_142 C21 C22 C23 C27 180.000 10.0 3 -2Y2 const_sp2_sp2_7 C2 C7 N1 C1 0.000 5.0 2 -2Y2 sp3_sp3_151 C22 C23 C24 C25 180.000 10.0 3 -2Y2 sp2_sp3_19 O4 C27 C23 C22 0.000 10.0 6 -2Y2 sp3_sp3_160 C26 C25 C24 C23 180.000 10.0 3 -2Y2 other_tor_1 C24 C25 C26 H26 180.000 10.0 1 -2Y2 sp2_sp2_15 O4 C27 N6 C33 0.000 5.0 2 -2Y2 sp3_sp3_46 C29 C28 O5 C31 60.000 10.0 3 -2Y2 sp3_sp3_163 C30 C31 O5 C28 180.000 10.0 3 -2Y2 sp3_sp3_49 O5 C28 C29 N5 -60.000 10.0 3 -2Y2 sp3_sp3_59 C28 C29 N5 C32 180.000 10.0 3 -2Y2 sp3_sp3_65 C31 C30 N5 C32 60.000 10.0 3 -2Y2 sp3_sp3_167 C33 C32 N5 C29 -60.000 10.0 3 -2Y2 const_34 C5 C6 C7 N1 180.000 10.0 2 -2Y2 const_12 C3 C2 C7 N1 180.000 10.0 2 -2Y2 sp3_sp3_70 N5 C30 C31 O5 60.000 10.0 3 -2Y2 sp3_sp3_172 N5 C32 C33 N6 180.000 10.0 3 -2Y2 sp2_sp3_26 C27 N6 C33 C32 120.000 10.0 6 -2Y2 const_27 C4 C5 C6 C7 0.000 10.0 2 -2Y2 const_23 C3 C4 C5 C6 0.000 10.0 2 -2Y2 const_19 C2 C3 C4 C5 0.000 10.0 2 -2Y2 const_17 N2 C2 C3 C4 180.000 10.0 2 -2Y2 sp2_sp2_7 O1 C8 N3 C9 0.000 5.0 2 +2Y2 const_0 C8 C1 N2 C2 180.000 0.0 1 +2Y2 const_1 C3 C2 N2 C1 180.000 0.0 1 +2Y2 sp2_sp3_1 C8 N3 C9 C12 0.000 20.0 6 +2Y2 sp3_sp3_1 S1 C10 C9 N3 180.000 10.0 3 +2Y2 sp2_sp3_2 O2 C12 C9 N3 0.000 20.0 6 +2Y2 sp3_sp3_2 C9 C10 S1 C11 180.000 10.0 3 +2Y2 sp3_sp3_3 H11 C11 S1 C10 180.000 10.0 3 +2Y2 sp2_sp2_1 C9 C12 N4 C13 180.000 5.0 2 +2Y2 sp2_sp3_3 C12 N4 C13 C21 0.000 20.0 6 +2Y2 sp3_sp3_4 N4 C13 C14 C15 180.000 10.0 3 +2Y2 sp3_sp3_5 N4 C13 C21 O3 180.000 10.0 3 +2Y2 const_2 C8 C1 N1 C7 180.000 0.0 1 +2Y2 sp2_sp2_2 N2 C1 C8 O1 180.000 5.0 2 +2Y2 sp3_sp3_6 C13 C14 C15 C17 -60.000 10.0 3 +2Y2 sp3_sp3_7 C14 C15 C16 C18 60.000 10.0 3 +2Y2 sp3_sp3_8 C14 C15 C17 C19 180.000 10.0 3 +2Y2 sp3_sp3_9 C15 C16 C18 C20 60.000 10.0 3 +2Y2 sp3_sp3_10 C15 C17 C19 C20 -60.000 10.0 3 +2Y2 sp3_sp3_11 C16 C18 C20 C19 -60.000 10.0 3 +2Y2 sp3_sp3_12 C17 C19 C20 C18 60.000 10.0 3 +2Y2 sp3_sp3_13 C13 C21 O3 HO3 180.000 10.0 3 +2Y2 sp3_sp3_14 C13 C21 C22 C23 180.000 10.0 3 +2Y2 sp3_sp3_15 C21 C22 C23 C27 180.000 10.0 3 +2Y2 const_3 C2 C7 N1 C1 0.000 0.0 1 +2Y2 sp3_sp3_16 C22 C23 C24 C25 180.000 10.0 3 +2Y2 sp2_sp3_4 O4 C27 C23 C22 0.000 20.0 6 +2Y2 sp2_sp2_3 O4 C27 N6 C33 0.000 5.0 2 +2Y2 sp3_sp3_17 C29 C28 O5 C31 60.000 10.0 3 +2Y2 sp3_sp3_18 C30 C31 O5 C28 180.000 10.0 3 +2Y2 sp3_sp3_19 O5 C28 C29 N5 -60.000 10.0 3 +2Y2 sp3_sp3_20 C28 C29 N5 C32 180.000 10.0 3 +2Y2 sp3_sp3_21 C31 C30 N5 C32 60.000 10.0 3 +2Y2 sp3_sp3_22 C33 C32 N5 C29 -60.000 10.0 3 +2Y2 const_4 C5 C6 C7 N1 180.000 0.0 1 +2Y2 const_5 C3 C2 C7 N1 180.000 0.0 1 +2Y2 sp3_sp3_23 N5 C30 C31 O5 60.000 10.0 3 +2Y2 sp3_sp3_24 N5 C32 C33 N6 180.000 10.0 3 +2Y2 sp2_sp3_5 C27 N6 C33 C32 120.000 20.0 6 +2Y2 const_6 C4 C5 C6 C7 0.000 0.0 1 +2Y2 const_7 C3 C4 C5 C6 0.000 0.0 1 +2Y2 const_8 C2 C3 C4 C5 0.000 0.0 1 +2Y2 const_9 N2 C2 C3 C4 180.000 0.0 1 +2Y2 sp2_sp2_4 O1 C8 N3 C9 0.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -467,75 +566,113 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -2Y2 chir_1 C9 N3 C10 C12 negative -2Y2 chir_2 C13 N4 C21 C14 positive -2Y2 chir_3 C15 C14 C17 C16 both -2Y2 chir_4 C21 O3 C13 C22 negative -2Y2 chir_5 C23 C27 C22 C24 positive -2Y2 chir_6 N5 C29 C30 C32 both +2Y2 chir_1 C9 N3 C10 C12 negative +2Y2 chir_2 C13 N4 C21 C14 positive +2Y2 chir_3 C21 O3 C13 C22 negative +2Y2 chir_4 C23 C27 C22 C24 positive +2Y2 chir_5 C15 C14 C17 C16 both +2Y2 chir_6 N5 C29 C30 C32 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2Y2 plan-1 C1 0.020 -2Y2 plan-1 C2 0.020 -2Y2 plan-1 C3 0.020 -2Y2 plan-1 C4 0.020 -2Y2 plan-1 C5 0.020 -2Y2 plan-1 C6 0.020 -2Y2 plan-1 C7 0.020 -2Y2 plan-1 C8 0.020 -2Y2 plan-1 H3 0.020 -2Y2 plan-1 H4 0.020 -2Y2 plan-1 H5 0.020 -2Y2 plan-1 H6 0.020 -2Y2 plan-1 HN1 0.020 -2Y2 plan-1 N1 0.020 -2Y2 plan-1 N2 0.020 -2Y2 plan-2 C1 0.020 -2Y2 plan-2 C8 0.020 -2Y2 plan-2 N3 0.020 -2Y2 plan-2 O1 0.020 -2Y2 plan-3 C8 0.020 -2Y2 plan-3 C9 0.020 -2Y2 plan-3 HN3 0.020 -2Y2 plan-3 N3 0.020 -2Y2 plan-4 C12 0.020 -2Y2 plan-4 C9 0.020 -2Y2 plan-4 N4 0.020 -2Y2 plan-4 O2 0.020 -2Y2 plan-5 C12 0.020 -2Y2 plan-5 C13 0.020 -2Y2 plan-5 HN4 0.020 -2Y2 plan-5 N4 0.020 -2Y2 plan-6 C23 0.020 -2Y2 plan-6 C27 0.020 -2Y2 plan-6 N6 0.020 -2Y2 plan-6 O4 0.020 -2Y2 plan-7 C27 0.020 -2Y2 plan-7 C33 0.020 -2Y2 plan-7 HN6 0.020 -2Y2 plan-7 N6 0.020 +2Y2 plan-1 C1 0.020 +2Y2 plan-1 C2 0.020 +2Y2 plan-1 C3 0.020 +2Y2 plan-1 C6 0.020 +2Y2 plan-1 C7 0.020 +2Y2 plan-1 C8 0.020 +2Y2 plan-1 HN1 0.020 +2Y2 plan-1 N1 0.020 +2Y2 plan-1 N2 0.020 +2Y2 plan-2 C2 0.020 +2Y2 plan-2 C3 0.020 +2Y2 plan-2 C4 0.020 +2Y2 plan-2 C5 0.020 +2Y2 plan-2 C6 0.020 +2Y2 plan-2 C7 0.020 +2Y2 plan-2 H3 0.020 +2Y2 plan-2 H4 0.020 +2Y2 plan-2 H5 0.020 +2Y2 plan-2 H6 0.020 +2Y2 plan-2 N1 0.020 +2Y2 plan-2 N2 0.020 +2Y2 plan-3 C1 0.020 +2Y2 plan-3 C8 0.020 +2Y2 plan-3 N3 0.020 +2Y2 plan-3 O1 0.020 +2Y2 plan-4 C8 0.020 +2Y2 plan-4 C9 0.020 +2Y2 plan-4 HN3 0.020 +2Y2 plan-4 N3 0.020 +2Y2 plan-5 C12 0.020 +2Y2 plan-5 C9 0.020 +2Y2 plan-5 N4 0.020 +2Y2 plan-5 O2 0.020 +2Y2 plan-6 C12 0.020 +2Y2 plan-6 C13 0.020 +2Y2 plan-6 HN4 0.020 +2Y2 plan-6 N4 0.020 +2Y2 plan-7 C23 0.020 +2Y2 plan-7 C27 0.020 +2Y2 plan-7 N6 0.020 +2Y2 plan-7 O4 0.020 +2Y2 plan-8 C27 0.020 +2Y2 plan-8 C33 0.020 +2Y2 plan-8 HN6 0.020 +2Y2 plan-8 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2Y2 ring-1 N2 YES +2Y2 ring-1 C1 YES +2Y2 ring-1 N1 YES +2Y2 ring-1 C7 YES +2Y2 ring-1 C2 YES +2Y2 ring-2 C15 NO +2Y2 ring-2 C16 NO +2Y2 ring-2 C17 NO +2Y2 ring-2 C18 NO +2Y2 ring-2 C19 NO +2Y2 ring-2 C20 NO +2Y2 ring-3 O5 NO +2Y2 ring-3 C28 NO +2Y2 ring-3 C29 NO +2Y2 ring-3 N5 NO +2Y2 ring-3 C30 NO +2Y2 ring-3 C31 NO +2Y2 ring-4 C7 YES +2Y2 ring-4 C6 YES +2Y2 ring-4 C5 YES +2Y2 ring-4 C4 YES +2Y2 ring-4 C3 YES +2Y2 ring-4 C2 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2Y2 SMILES ACDLabs 12.01 O=C(c2nc1ccccc1n2)NC(C(=O)NC(CC3CCCCC3)C(O)CC(C(=O)NCCN4CCOCC4)CC#C)CSC -2Y2 SMILES_CANONICAL CACTVS 3.370 CSC[C@H](NC(=O)c1[nH]c2ccccc2n1)C(=O)N[C@@H](CC3CCCCC3)[C@H](O)C[C@@H](CC#C)C(=O)NCCN4CCOCC4 -2Y2 SMILES CACTVS 3.370 CSC[CH](NC(=O)c1[nH]c2ccccc2n1)C(=O)N[CH](CC3CCCCC3)[CH](O)C[CH](CC#C)C(=O)NCCN4CCOCC4 -2Y2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 CSC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@@H](C[C@@H](CC#C)C(=O)NCCN2CCOCC2)O)NC(=O)c3[nH]c4ccccc4n3 -2Y2 SMILES "OpenEye OEToolkits" 1.7.0 CSCC(C(=O)NC(CC1CCCCC1)C(CC(CC#C)C(=O)NCCN2CCOCC2)O)NC(=O)c3[nH]c4ccccc4n3 -2Y2 InChI InChI 1.03 InChI=1S/C33H48N6O5S/c1-3-9-24(31(41)34-14-15-39-16-18-44-19-17-39)21-29(40)27(20-23-10-5-4-6-11-23)37-32(42)28(22-45-2)38-33(43)30-35-25-12-7-8-13-26(25)36-30/h1,7-8,12-13,23-24,27-29,40H,4-6,9-11,14-22H2,2H3,(H,34,41)(H,35,36)(H,37,42)(H,38,43)/t24-,27+,28+,29-/m1/s1 -2Y2 InChIKey InChI 1.03 MDCNERSXJOKFTF-ZLPBPMGLSA-N +2Y2 SMILES ACDLabs 12.01 "O=C(c2nc1ccccc1n2)NC(C(=O)NC(CC3CCCCC3)C(O)CC(C(=O)NCCN4CCOCC4)CC#C)CSC" +2Y2 SMILES_CANONICAL CACTVS 3.370 "CSC[C@H](NC(=O)c1[nH]c2ccccc2n1)C(=O)N[C@@H](CC3CCCCC3)[C@H](O)C[C@@H](CC#C)C(=O)NCCN4CCOCC4" +2Y2 SMILES CACTVS 3.370 "CSC[CH](NC(=O)c1[nH]c2ccccc2n1)C(=O)N[CH](CC3CCCCC3)[CH](O)C[CH](CC#C)C(=O)NCCN4CCOCC4" +2Y2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CSC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@@H](C[C@@H](CC#C)C(=O)NCCN2CCOCC2)O)NC(=O)c3[nH]c4ccccc4n3" +2Y2 SMILES "OpenEye OEToolkits" 1.7.0 "CSCC(C(=O)NC(CC1CCCCC1)C(CC(CC#C)C(=O)NCCN2CCOCC2)O)NC(=O)c3[nH]c4ccccc4n3" +2Y2 InChI InChI 1.03 "InChI=1S/C33H48N6O5S/c1-3-9-24(31(41)34-14-15-39-16-18-44-19-17-39)21-29(40)27(20-23-10-5-4-6-11-23)37-32(42)28(22-45-2)38-33(43)30-35-25-12-7-8-13-26(25)36-30/h1,7-8,12-13,23-24,27-29,40H,4-6,9-11,14-22H2,2H3,(H,34,41)(H,35,36)(H,37,42)(H,38,43)/t24-,27+,28+,29-/m1/s1" +2Y2 InChIKey InChI 1.03 MDCNERSXJOKFTF-ZLPBPMGLSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2Y2 acedrg 243 "dictionary generator" -2Y2 acedrg_database 11 "data source" -2Y2 rdkit 2017.03.2 "Chemoinformatics tool" -2Y2 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2Y2 acedrg 326 "dictionary generator" +2Y2 acedrg_database 12 "data source" +2Y2 rdkit 2023.03.3 "Chemoinformatics tool" +2Y2 servalcat 0.4.120 'optimization tool' diff --git a/2/2YX.cif b/2/2YX.cif index d5247d851..33b22752f 100644 --- a/2/2YX.cif +++ b/2/2YX.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,114 +7,162 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2YX 2YX 4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzonitrile NON-POLYMER 41 26 . -# +2YX 2YX "4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzonitrile" NON-POLYMER 41 26 . + data_comp_2YX -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2YX O O O 0 18.795 18.295 23.708 -2YX C17 C CR6 0 17.751 17.988 23.129 -2YX N6 N NR6 0 16.671 17.523 23.857 -2YX C C CR6 0 15.474 17.160 23.280 -2YX N N NH2 0 14.503 16.725 24.091 -2YX C16 C CR66 0 17.557 18.078 21.685 -2YX C1 C CR66 0 16.296 17.689 21.146 -2YX N1 N NRD6 0 15.265 17.231 21.966 -2YX C15 C CR16 0 18.569 18.535 20.812 -2YX C14 C CR56 0 18.309 18.591 19.465 -2YX C3 C CR56 0 17.072 18.210 18.927 -2YX C2 C CR16 0 16.065 17.761 19.748 -2YX N5 N NR5 0 19.078 18.983 18.395 -2YX C4 C CR5 0 18.310 18.833 17.284 -2YX N2 N NRD5 0 17.102 18.373 17.546 -2YX N3 N NH1 0 18.766 19.131 16.048 -2YX C5 C CH2 0 17.922 19.007 14.865 -2YX C6 C CH2 0 18.623 19.477 13.605 -2YX C7 C CR6 0 17.760 19.319 12.374 -2YX C13 C CR16 0 16.674 20.158 12.154 -2YX C12 C CR16 0 15.876 20.019 11.029 -2YX C10 C CR6 0 16.164 19.024 10.104 -2YX C11 C CSP 0 15.342 18.869 8.931 -2YX N4 N NSP 0 14.654 18.746 8.019 -2YX C9 C CR16 0 17.246 18.179 10.313 -2YX C8 C CR16 0 18.026 18.330 11.433 -2YX H1 H H 0 16.755 17.455 24.737 -2YX H2 H H 0 13.989 16.061 23.839 -2YX H3 H H 0 14.385 17.105 24.873 -2YX H4 H H 0 19.413 18.798 21.146 -2YX H5 H H 0 15.231 17.503 19.392 -2YX H6 H H 0 19.904 19.275 18.414 -2YX H8 H H 0 19.591 19.406 15.953 -2YX H9 H H 0 17.107 19.536 14.996 -2YX H10 H H 0 17.658 18.070 14.756 -2YX H11 H H 0 19.452 18.964 13.490 -2YX H12 H H 0 18.867 20.422 13.709 -2YX H13 H H 0 16.478 20.834 12.782 -2YX H14 H H 0 15.146 20.597 10.897 -2YX H15 H H 0 17.448 17.502 9.691 -2YX H16 H H 0 18.759 17.752 11.567 +2YX O O O O 0 18.772 18.457 23.716 +2YX C17 C17 C CR6 0 17.758 18.056 23.142 +2YX N6 N6 N NH1 0 16.725 17.511 23.862 +2YX C C C CR6 0 15.575 17.049 23.272 +2YX N N N NH2 0 14.626 16.535 24.070 +2YX C16 C16 C CR66 0 17.559 18.114 21.699 +2YX C1 C1 C CR66 0 16.345 17.618 21.158 +2YX N1 N1 N N20 0 15.364 17.088 21.967 +2YX C15 C15 C CR16 0 18.533 18.647 20.836 +2YX C14 C14 C CR56 0 18.270 18.666 19.494 +2YX C3 C3 C CR56 0 17.058 18.171 18.948 +2YX C2 C2 C CR16 0 16.093 17.647 19.770 +2YX N5 N5 N NH1 0 19.018 19.117 18.422 +2YX C4 C4 C CR5 0 18.270 18.893 17.306 +2YX N2 N2 N N20 0 17.086 18.327 17.566 +2YX N3 N3 N NH1 0 18.714 19.222 16.067 +2YX C5 C5 C CH2 0 17.942 18.993 14.848 +2YX C6 C6 C CH2 0 18.596 19.528 13.574 +2YX C7 C7 C CR6 0 17.735 19.336 12.344 +2YX C13 C13 C CR16 0 16.836 20.317 11.937 +2YX C12 C12 C CR16 0 16.047 20.144 10.816 +2YX C10 C10 C CR6 0 16.149 18.975 10.080 +2YX C11 C11 C CSP 0 15.331 18.787 8.910 +2YX N4 N4 N NSP 0 14.681 18.637 7.982 +2YX C9 C9 C CR16 0 17.038 17.987 10.470 +2YX C8 C8 C CR16 0 17.817 18.171 11.585 +2YX H1 H1 H H 0 16.810 17.461 24.725 +2YX H2 H2 H H 0 13.879 16.231 23.722 +2YX H3 H3 H H 0 14.739 16.496 24.940 +2YX H4 H4 H H 0 19.361 18.988 21.178 +2YX H5 H5 H H 0 15.287 17.317 19.424 +2YX H6 H6 H H 0 19.810 19.474 18.453 +2YX H8 H8 H H 0 19.510 19.590 16.013 +2YX H9 H9 H H 0 17.798 18.031 14.747 +2YX H10 H10 H H 0 17.064 19.415 14.951 +2YX H11 H11 H H 0 18.784 20.482 13.692 +2YX H12 H12 H H 0 19.453 19.073 13.444 +2YX H13 H13 H H 0 16.764 21.114 12.437 +2YX H14 H14 H H 0 15.444 20.821 10.556 +2YX H15 H15 H H 0 17.112 17.189 9.973 +2YX H16 H16 H H 0 18.420 17.493 11.846 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2YX O O(C[6a]C[6a,6a]N[6a]) +2YX C17 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +2YX N6 N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]N)(H){2|C<3>} +2YX C C[6a](N[6a]C[6a,6a])(N[6a]C[6a]H)(NHH){1|O<1>,2|C<3>} +2YX N N(C[6a]N[6a]2)(H)2 +2YX C16 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[5a,6a]H)(C[6a]N[6a]O){1|N<3>,2|C<3>,2|H<1>} +2YX C1 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[5a,6a]H)(N[6a]C[6a]){1|C<3>,1|H<1>,1|N<2>,1|O<1>,2|N<3>} +2YX N1 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]N){2|H<1>,3|C<3>} +2YX C15 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|N<2>} +2YX C14 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]H)(N[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>} +2YX C3 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]H)(N[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>,2|H<1>} +2YX C2 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[6a,6a]N[6a])(H){1|N<3>,4|C<3>} +2YX N5 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>} +2YX C4 C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH){2|C<3>} +2YX N2 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){2|C<3>,2|H<1>} +2YX N3 N(C[5a]N[5a]2)(CCHH)(H) +2YX C5 C(CC[6a]HH)(NC[5a]H)(H)2 +2YX C6 C(C[6a]C[6a]2)(CHHN)(H)2 +2YX C7 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +2YX C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +2YX C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +2YX C10 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +2YX C11 C(C[6a]C[6a]2)(N) +2YX N4 N(CC[6a]) +2YX C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +2YX C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +2YX H1 H(N[6a]C[6a]2) +2YX H2 H(NC[6a]H) +2YX H3 H(NC[6a]H) +2YX H4 H(C[6a]C[5a,6a]C[6a,6a]) +2YX H5 H(C[6a]C[5a,6a]C[6a,6a]) +2YX H6 H(N[5a]C[5a,6a]C[5a]) +2YX H8 H(NC[5a]C) +2YX H9 H(CCHN) +2YX H10 H(CCHN) +2YX H11 H(CC[6a]CH) +2YX H12 H(CC[6a]CH) +2YX H13 H(C[6a]C[6a]2) +2YX H14 H(C[6a]C[6a]2) +2YX H15 H(C[6a]C[6a]2) +2YX H16 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2YX C11 N4 TRIPLE n 1.149 0.0200 1.149 0.0200 -2YX C10 C11 SINGLE n 1.441 0.0112 1.441 0.0112 -2YX C10 C9 DOUBLE y 1.386 0.0100 1.386 0.0100 -2YX C12 C10 SINGLE y 1.386 0.0100 1.386 0.0100 -2YX C9 C8 SINGLE y 1.369 0.0100 1.369 0.0100 -2YX C13 C12 DOUBLE y 1.383 0.0100 1.383 0.0100 -2YX C7 C8 DOUBLE y 1.385 0.0110 1.385 0.0110 -2YX C7 C13 SINGLE y 1.385 0.0110 1.385 0.0110 -2YX C6 C7 SINGLE n 1.511 0.0100 1.511 0.0100 -2YX C5 C6 SINGLE n 1.516 0.0172 1.516 0.0172 -2YX N3 C5 SINGLE n 1.457 0.0100 1.457 0.0100 -2YX C4 N3 SINGLE n 1.349 0.0100 1.349 0.0100 -2YX C4 N2 DOUBLE y 1.318 0.0100 1.318 0.0100 -2YX N5 C4 SINGLE y 1.359 0.0116 1.359 0.0116 -2YX C3 N2 SINGLE y 1.391 0.0100 1.391 0.0100 -2YX C14 N5 SINGLE y 1.375 0.0100 1.375 0.0100 -2YX C14 C3 DOUBLE y 1.397 0.0100 1.397 0.0100 -2YX C3 C2 SINGLE y 1.371 0.0117 1.371 0.0117 -2YX C15 C14 SINGLE y 1.368 0.0100 1.368 0.0100 -2YX C1 C2 DOUBLE y 1.413 0.0160 1.413 0.0160 -2YX C16 C15 DOUBLE y 1.407 0.0100 1.407 0.0100 -2YX C16 C1 SINGLE y 1.421 0.0106 1.421 0.0106 -2YX C1 N1 SINGLE y 1.392 0.0100 1.392 0.0100 -2YX C17 C16 SINGLE y 1.458 0.0100 1.458 0.0100 -2YX C N1 DOUBLE y 1.321 0.0162 1.321 0.0162 -2YX O C17 DOUBLE n 1.232 0.0104 1.232 0.0104 -2YX C17 N6 SINGLE y 1.377 0.0110 1.377 0.0110 -2YX N6 C SINGLE y 1.372 0.0100 1.372 0.0100 -2YX C N SINGLE n 1.337 0.0120 1.337 0.0120 -2YX N6 H1 SINGLE n 1.016 0.0100 0.886 0.0200 -2YX N H2 SINGLE n 1.016 0.0100 0.877 0.0200 -2YX N H3 SINGLE n 1.016 0.0100 0.877 0.0200 -2YX C15 H4 SINGLE n 1.082 0.0130 0.945 0.0200 -2YX C2 H5 SINGLE n 1.082 0.0130 0.942 0.0113 -2YX N5 H6 SINGLE n 1.016 0.0100 0.877 0.0200 -2YX N3 H8 SINGLE n 1.016 0.0100 0.875 0.0106 -2YX C5 H9 SINGLE n 1.089 0.0100 0.980 0.0157 -2YX C5 H10 SINGLE n 1.089 0.0100 0.980 0.0157 -2YX C6 H11 SINGLE n 1.089 0.0100 0.981 0.0158 -2YX C6 H12 SINGLE n 1.089 0.0100 0.981 0.0158 -2YX C13 H13 SINGLE n 1.082 0.0130 0.943 0.0173 -2YX C12 H14 SINGLE n 1.082 0.0130 0.941 0.0168 -2YX C9 H15 SINGLE n 1.082 0.0130 0.941 0.0168 -2YX C8 H16 SINGLE n 1.082 0.0130 0.943 0.0173 +2YX C11 N4 TRIPLE n 1.143 0.0104 1.143 0.0104 +2YX C10 C11 SINGLE n 1.440 0.0107 1.440 0.0107 +2YX C10 C9 DOUBLE y 1.386 0.0113 1.386 0.0113 +2YX C12 C10 SINGLE y 1.386 0.0113 1.386 0.0113 +2YX C9 C8 SINGLE y 1.372 0.0100 1.372 0.0100 +2YX C13 C12 DOUBLE y 1.382 0.0100 1.382 0.0100 +2YX C7 C8 DOUBLE y 1.390 0.0116 1.390 0.0116 +2YX C7 C13 SINGLE y 1.390 0.0116 1.390 0.0116 +2YX C6 C7 SINGLE n 1.510 0.0117 1.510 0.0117 +2YX C5 C6 SINGLE n 1.525 0.0140 1.525 0.0140 +2YX N3 C5 SINGLE n 1.456 0.0100 1.456 0.0100 +2YX C4 N3 SINGLE n 1.352 0.0121 1.352 0.0121 +2YX C4 N2 DOUBLE y 1.332 0.0200 1.332 0.0200 +2YX N5 C4 SINGLE y 1.361 0.0109 1.361 0.0109 +2YX C3 N2 SINGLE y 1.392 0.0100 1.392 0.0100 +2YX C14 N5 SINGLE y 1.383 0.0100 1.383 0.0100 +2YX C14 C3 DOUBLE y 1.420 0.0123 1.420 0.0123 +2YX C3 C2 SINGLE y 1.372 0.0100 1.372 0.0100 +2YX C15 C14 SINGLE y 1.368 0.0100 1.368 0.0100 +2YX C1 C2 DOUBLE y 1.409 0.0134 1.409 0.0134 +2YX C16 C15 DOUBLE y 1.406 0.0110 1.406 0.0110 +2YX C16 C1 SINGLE y 1.418 0.0100 1.418 0.0100 +2YX C1 N1 SINGLE y 1.378 0.0100 1.378 0.0100 +2YX C17 C16 SINGLE y 1.458 0.0100 1.458 0.0100 +2YX C N1 DOUBLE y 1.320 0.0139 1.320 0.0139 +2YX O C17 DOUBLE n 1.232 0.0104 1.232 0.0104 +2YX C17 N6 SINGLE y 1.372 0.0100 1.372 0.0100 +2YX N6 C SINGLE y 1.370 0.0110 1.370 0.0110 +2YX C N SINGLE n 1.338 0.0128 1.338 0.0128 +2YX N6 H1 SINGLE n 1.013 0.0120 0.869 0.0200 +2YX N H2 SINGLE n 1.013 0.0120 0.877 0.0200 +2YX N H3 SINGLE n 1.013 0.0120 0.877 0.0200 +2YX C15 H4 SINGLE n 1.085 0.0150 0.959 0.0200 +2YX C2 H5 SINGLE n 1.085 0.0150 0.937 0.0200 +2YX N5 H6 SINGLE n 1.013 0.0120 0.869 0.0200 +2YX N3 H8 SINGLE n 1.013 0.0120 0.876 0.0200 +2YX C5 H9 SINGLE n 1.092 0.0100 0.979 0.0186 +2YX C5 H10 SINGLE n 1.092 0.0100 0.979 0.0186 +2YX C6 H11 SINGLE n 1.092 0.0100 0.979 0.0168 +2YX C6 H12 SINGLE n 1.092 0.0100 0.979 0.0168 +2YX C13 H13 SINGLE n 1.085 0.0150 0.944 0.0143 +2YX C12 H14 SINGLE n 1.085 0.0150 0.943 0.0163 +2YX C9 H15 SINGLE n 1.085 0.0150 0.943 0.0163 +2YX C8 H16 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -123,78 +170,79 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2YX C16 C17 O 123.942 1.50 -2YX C16 C17 N6 116.085 1.50 -2YX O C17 N6 119.973 1.50 -2YX C17 N6 C 122.589 1.50 -2YX C17 N6 H1 118.575 1.50 -2YX C N6 H1 118.835 1.59 -2YX N1 C N6 121.791 1.50 -2YX N1 C N 120.490 1.50 -2YX N6 C N 117.718 1.50 -2YX C N H2 119.834 1.50 -2YX C N H3 119.834 1.50 -2YX H2 N H3 120.331 1.96 -2YX C15 C16 C1 119.013 1.50 -2YX C15 C16 C17 121.577 1.75 -2YX C1 C16 C17 119.410 1.50 -2YX C2 C1 C16 120.225 1.79 -2YX C2 C1 N1 117.924 1.50 -2YX C16 C1 N1 121.851 1.50 -2YX C1 N1 C 118.272 1.50 -2YX C14 C15 C16 118.493 1.50 -2YX C14 C15 H4 120.630 1.50 -2YX C16 C15 H4 120.877 1.50 -2YX N5 C14 C3 105.659 1.50 -2YX N5 C14 C15 132.154 1.50 -2YX C3 C14 C15 122.187 1.50 -2YX N2 C3 C14 109.027 1.50 -2YX N2 C3 C2 130.247 1.50 -2YX C14 C3 C2 120.726 1.99 -2YX C3 C2 C1 119.350 1.94 -2YX C3 C2 H5 120.682 1.50 -2YX C1 C2 H5 119.975 1.50 -2YX C4 N5 C14 106.729 1.50 -2YX C4 N5 H6 126.021 2.12 -2YX C14 N5 H6 127.250 1.93 -2YX N3 C4 N2 123.590 2.83 -2YX N3 C4 N5 122.791 1.89 -2YX N2 C4 N5 113.619 1.50 -2YX C4 N2 C3 104.966 1.50 -2YX C5 N3 C4 121.054 2.32 -2YX C5 N3 H8 119.249 1.91 -2YX C4 N3 H8 119.697 1.87 -2YX C6 C5 N3 111.870 1.57 -2YX C6 C5 H9 109.149 1.50 -2YX C6 C5 H10 109.149 1.50 -2YX N3 C5 H9 109.052 1.50 -2YX N3 C5 H10 109.052 1.50 -2YX H9 C5 H10 107.873 1.50 -2YX C7 C6 C5 112.597 2.54 -2YX C7 C6 H11 109.239 1.50 -2YX C7 C6 H12 109.239 1.50 -2YX C5 C6 H11 108.999 1.50 -2YX C5 C6 H12 108.999 1.50 -2YX H11 C6 H12 107.823 1.50 -2YX C8 C7 C13 117.969 1.50 -2YX C8 C7 C6 121.016 1.50 -2YX C13 C7 C6 121.016 1.50 -2YX C12 C13 C7 121.153 1.50 -2YX C12 C13 H13 119.498 1.50 -2YX C7 C13 H13 119.348 1.50 -2YX C10 C12 C13 119.818 1.50 -2YX C10 C12 H14 120.354 1.50 -2YX C13 C12 H14 119.828 1.50 -2YX C11 C10 C9 119.956 1.50 -2YX C11 C10 C12 119.956 1.50 -2YX C9 C10 C12 120.088 1.50 -2YX N4 C11 C10 177.968 1.50 -2YX C10 C9 C8 119.818 1.50 -2YX C10 C9 H15 120.354 1.50 -2YX C8 C9 H15 119.828 1.50 -2YX C9 C8 C7 121.153 1.50 -2YX C9 C8 H16 119.498 1.50 -2YX C7 C8 H16 119.348 1.50 +2YX C16 C17 O 123.850 1.50 +2YX C16 C17 N6 115.741 1.50 +2YX O C17 N6 120.408 1.50 +2YX C17 N6 C 122.435 1.50 +2YX C17 N6 H1 118.479 2.24 +2YX C N6 H1 119.086 2.02 +2YX N1 C N6 123.164 1.50 +2YX N1 C N 119.547 3.00 +2YX N6 C N 117.288 1.50 +2YX C N H2 119.869 3.00 +2YX C N H3 119.869 3.00 +2YX H2 N H3 120.261 3.00 +2YX C15 C16 C1 119.354 1.50 +2YX C15 C16 C17 121.486 3.00 +2YX C1 C16 C17 119.159 1.50 +2YX C2 C1 C16 120.570 3.00 +2YX C2 C1 N1 117.829 1.50 +2YX C16 C1 N1 121.601 1.50 +2YX C1 N1 C 117.899 1.50 +2YX C14 C15 C16 118.680 1.50 +2YX C14 C15 H4 120.750 1.50 +2YX C16 C15 H4 120.570 1.50 +2YX N5 C14 C3 105.752 1.50 +2YX N5 C14 C15 131.150 1.50 +2YX C3 C14 C15 123.098 1.50 +2YX N2 C3 C14 108.927 1.50 +2YX N2 C3 C2 130.622 1.50 +2YX C14 C3 C2 120.451 1.50 +2YX C3 C2 C1 117.847 1.74 +2YX C3 C2 H5 121.353 1.50 +2YX C1 C2 H5 120.801 1.50 +2YX C4 N5 C14 106.481 1.50 +2YX C4 N5 H6 126.728 2.57 +2YX C14 N5 H6 126.792 3.00 +2YX N3 C4 N2 123.804 1.50 +2YX N3 C4 N5 122.319 3.00 +2YX N2 C4 N5 113.877 1.50 +2YX C4 N2 C3 104.963 1.50 +2YX C5 N3 C4 121.378 3.00 +2YX C5 N3 H8 119.519 3.00 +2YX C4 N3 H8 119.104 3.00 +2YX C6 C5 N3 111.764 2.75 +2YX C6 C5 H9 109.180 1.50 +2YX C6 C5 H10 109.180 1.50 +2YX N3 C5 H9 109.063 1.50 +2YX N3 C5 H10 109.063 1.50 +2YX H9 C5 H10 108.003 1.50 +2YX C7 C6 C5 113.093 3.00 +2YX C7 C6 H11 109.203 1.50 +2YX C7 C6 H12 109.203 1.50 +2YX C5 C6 H11 108.953 1.50 +2YX C5 C6 H12 108.953 1.50 +2YX H11 C6 H12 107.848 1.76 +2YX C8 C7 C13 118.036 1.50 +2YX C8 C7 C6 120.982 1.98 +2YX C13 C7 C6 120.982 1.98 +2YX C12 C13 C7 121.181 1.50 +2YX C12 C13 H13 119.485 1.50 +2YX C7 C13 H13 119.334 1.50 +2YX C10 C12 C13 119.760 1.50 +2YX C10 C12 H14 120.359 1.50 +2YX C13 C12 H14 119.882 1.50 +2YX C11 C10 C9 119.958 1.50 +2YX C11 C10 C12 119.958 1.50 +2YX C9 C10 C12 120.083 1.50 +2YX N4 C11 C10 180.000 3.00 +2YX C10 C9 C8 119.760 1.50 +2YX C10 C9 H15 120.359 1.50 +2YX C8 C9 H15 119.882 1.50 +2YX C9 C8 C7 121.181 1.50 +2YX C9 C8 H16 119.485 1.50 +2YX C7 C8 H16 119.334 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -205,97 +253,140 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2YX const_34 C1 C2 C3 N2 180.000 10.0 2 -2YX const_51 C14 C3 N2 C4 0.000 10.0 2 -2YX const_47 N3 C4 N5 C14 180.000 10.0 2 -2YX const_50 N3 C4 N2 C3 180.000 10.0 2 -2YX sp2_sp2_3 N2 C4 N3 C5 0.000 5.0 2 -2YX sp2_sp3_8 C4 N3 C5 C6 120.000 10.0 6 -2YX sp3_sp3_1 N3 C5 C6 C7 180.000 10.0 3 -2YX sp2_sp3_2 C8 C7 C6 C5 -90.000 10.0 6 -2YX const_70 C12 C13 C7 C6 180.000 10.0 2 -2YX const_sp2_sp2_3 C6 C7 C8 C9 180.000 5.0 2 -2YX const_17 C10 C12 C13 C7 0.000 10.0 2 -2YX const_75 O C17 N6 C 180.000 10.0 2 -2YX const_56 C15 C16 C17 O 0.000 10.0 2 -2YX const_15 C11 C10 C12 C13 180.000 10.0 2 -2YX other_tor_1 N4 C11 C10 C9 90.000 10.0 1 -2YX const_11 C11 C10 C9 C8 180.000 10.0 2 -2YX const_sp2_sp2_5 C7 C8 C9 C10 0.000 5.0 2 -2YX const_67 N C N6 C17 180.000 10.0 2 -2YX sp2_sp2_7 N1 C N H2 0.000 5.0 2 -2YX const_64 N C N1 C1 180.000 10.0 2 -2YX const_57 C2 C1 C16 C15 0.000 10.0 2 -2YX const_21 C14 C15 C16 C1 0.000 10.0 2 -2YX const_37 C16 C1 C2 C3 0.000 10.0 2 -2YX const_62 C2 C1 N1 C 180.000 10.0 2 -2YX const_27 N5 C14 C15 C16 180.000 10.0 2 -2YX const_29 N5 C14 C3 N2 0.000 10.0 2 -2YX const_41 C3 C14 N5 C4 0.000 10.0 2 +2YX const_0 C1 C2 C3 N2 180.000 0.0 1 +2YX const_1 C14 C3 N2 C4 0.000 0.0 1 +2YX const_2 N3 C4 N5 C14 180.000 0.0 1 +2YX const_3 N3 C4 N2 C3 180.000 0.0 1 +2YX sp2_sp2_1 N2 C4 N3 C5 0.000 5.0 2 +2YX sp2_sp3_1 C4 N3 C5 C6 120.000 20.0 6 +2YX sp3_sp3_1 N3 C5 C6 C7 180.000 10.0 3 +2YX sp2_sp3_2 C8 C7 C6 C5 -90.000 20.0 6 +2YX const_4 C12 C13 C7 C6 180.000 0.0 1 +2YX const_5 C6 C7 C8 C9 180.000 0.0 1 +2YX const_6 C10 C12 C13 C7 0.000 0.0 1 +2YX const_7 O C17 N6 C 180.000 0.0 1 +2YX const_8 C15 C16 C17 O 0.000 0.0 1 +2YX const_9 C11 C10 C12 C13 180.000 0.0 1 +2YX const_10 C11 C10 C9 C8 180.000 0.0 1 +2YX const_11 C7 C8 C9 C10 0.000 0.0 1 +2YX const_12 N C N6 C17 180.000 0.0 1 +2YX sp2_sp2_2 N1 C N H2 0.000 5.0 2 +2YX const_13 N C N1 C1 180.000 0.0 1 +2YX const_14 C2 C1 C16 C15 0.000 0.0 1 +2YX const_15 C14 C15 C16 C1 0.000 0.0 1 +2YX const_16 C16 C1 C2 C3 0.000 0.0 1 +2YX const_17 C2 C1 N1 C 180.000 0.0 1 +2YX const_18 N5 C14 C15 C16 180.000 0.0 1 +2YX const_19 N5 C14 C3 N2 0.000 0.0 1 +2YX const_20 C3 C14 N5 C4 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2YX plan-1 C 0.020 -2YX plan-1 C1 0.020 -2YX plan-1 C14 0.020 -2YX plan-1 C15 0.020 -2YX plan-1 C16 0.020 -2YX plan-1 C17 0.020 -2YX plan-1 C2 0.020 -2YX plan-1 C3 0.020 -2YX plan-1 C4 0.020 -2YX plan-1 H1 0.020 -2YX plan-1 H4 0.020 -2YX plan-1 H5 0.020 -2YX plan-1 H6 0.020 -2YX plan-1 N 0.020 -2YX plan-1 N1 0.020 -2YX plan-1 N2 0.020 -2YX plan-1 N3 0.020 -2YX plan-1 N5 0.020 -2YX plan-1 N6 0.020 -2YX plan-1 O 0.020 -2YX plan-2 C10 0.020 -2YX plan-2 C11 0.020 -2YX plan-2 C12 0.020 -2YX plan-2 C13 0.020 -2YX plan-2 C6 0.020 -2YX plan-2 C7 0.020 -2YX plan-2 C8 0.020 -2YX plan-2 C9 0.020 -2YX plan-2 H13 0.020 -2YX plan-2 H14 0.020 -2YX plan-2 H15 0.020 -2YX plan-2 H16 0.020 -2YX plan-3 C 0.020 -2YX plan-3 H2 0.020 -2YX plan-3 H3 0.020 -2YX plan-3 N 0.020 -2YX plan-4 C4 0.020 -2YX plan-4 C5 0.020 -2YX plan-4 H8 0.020 -2YX plan-4 N3 0.020 +2YX plan-1 C1 0.020 +2YX plan-1 C14 0.020 +2YX plan-1 C15 0.020 +2YX plan-1 C16 0.020 +2YX plan-1 C17 0.020 +2YX plan-1 C2 0.020 +2YX plan-1 C3 0.020 +2YX plan-1 H4 0.020 +2YX plan-1 H5 0.020 +2YX plan-1 N1 0.020 +2YX plan-1 N2 0.020 +2YX plan-1 N5 0.020 +2YX plan-2 C14 0.020 +2YX plan-2 C15 0.020 +2YX plan-2 C2 0.020 +2YX plan-2 C3 0.020 +2YX plan-2 C4 0.020 +2YX plan-2 H6 0.020 +2YX plan-2 N2 0.020 +2YX plan-2 N3 0.020 +2YX plan-2 N5 0.020 +2YX plan-3 C10 0.020 +2YX plan-3 C11 0.020 +2YX plan-3 C12 0.020 +2YX plan-3 C13 0.020 +2YX plan-3 C6 0.020 +2YX plan-3 C7 0.020 +2YX plan-3 C8 0.020 +2YX plan-3 C9 0.020 +2YX plan-3 H13 0.020 +2YX plan-3 H14 0.020 +2YX plan-3 H15 0.020 +2YX plan-3 H16 0.020 +2YX plan-4 C 0.020 +2YX plan-4 C1 0.020 +2YX plan-4 C15 0.020 +2YX plan-4 C16 0.020 +2YX plan-4 C17 0.020 +2YX plan-4 C2 0.020 +2YX plan-4 H1 0.020 +2YX plan-4 N 0.020 +2YX plan-4 N1 0.020 +2YX plan-4 N6 0.020 +2YX plan-4 O 0.020 +2YX plan-5 C 0.020 +2YX plan-5 H2 0.020 +2YX plan-5 H3 0.020 +2YX plan-5 N 0.020 +2YX plan-6 C4 0.020 +2YX plan-6 C5 0.020 +2YX plan-6 H8 0.020 +2YX plan-6 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2YX ring-1 C16 YES +2YX ring-1 C1 YES +2YX ring-1 C15 YES +2YX ring-1 C14 YES +2YX ring-1 C3 YES +2YX ring-1 C2 YES +2YX ring-2 C14 YES +2YX ring-2 C3 YES +2YX ring-2 N5 YES +2YX ring-2 C4 YES +2YX ring-2 N2 YES +2YX ring-3 C7 YES +2YX ring-3 C13 YES +2YX ring-3 C12 YES +2YX ring-3 C10 YES +2YX ring-3 C9 YES +2YX ring-3 C8 YES +2YX ring-4 C17 YES +2YX ring-4 N6 YES +2YX ring-4 C YES +2YX ring-4 C16 YES +2YX ring-4 C1 YES +2YX ring-4 N1 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -2YX SMILES ACDLabs 12.01 N#Cc1ccc(cc1)CCNc2nc4c(n2)cc3c(N=C(N)NC3=O)c4 -2YX InChI InChI 1.03 InChI=1S/C18H15N7O/c19-9-11-3-1-10(2-4-11)5-6-21-18-23-14-7-12-13(8-15(14)24-18)22-17(20)25-16(12)26/h1-4,7-8H,5-6H2,(H2,21,23,24)(H3,20,22,25,26) -2YX InChIKey InChI 1.03 NYFZULJQMISTPE-UHFFFAOYSA-N -2YX SMILES_CANONICAL CACTVS 3.385 NC1=Nc2cc3nc(NCCc4ccc(cc4)C#N)[nH]c3cc2C(=O)N1 -2YX SMILES CACTVS 3.385 NC1=Nc2cc3nc(NCCc4ccc(cc4)C#N)[nH]c3cc2C(=O)N1 -2YX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(ccc1CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N)C#N -2YX SMILES "OpenEye OEToolkits" 1.7.6 c1cc(ccc1CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N)C#N +2YX SMILES ACDLabs 12.01 "N#Cc1ccc(cc1)CCNc2nc4c(n2)cc3c(N=C(N)NC3=O)c4" +2YX InChI InChI 1.03 "InChI=1S/C18H15N7O/c19-9-11-3-1-10(2-4-11)5-6-21-18-23-14-7-12-13(8-15(14)24-18)22-17(20)25-16(12)26/h1-4,7-8H,5-6H2,(H2,21,23,24)(H3,20,22,25,26)" +2YX InChIKey InChI 1.03 NYFZULJQMISTPE-UHFFFAOYSA-N +2YX SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2cc3nc(NCCc4ccc(cc4)C#N)[nH]c3cc2C(=O)N1" +2YX SMILES CACTVS 3.385 "NC1=Nc2cc3nc(NCCc4ccc(cc4)C#N)[nH]c3cc2C(=O)N1" +2YX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N)C#N" +2YX SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2YX acedrg 243 "dictionary generator" -2YX acedrg_database 11 "data source" -2YX rdkit 2017.03.2 "Chemoinformatics tool" -2YX refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2YX acedrg 326 "dictionary generator" +2YX acedrg_database 12 "data source" +2YX rdkit 2023.03.3 "Chemoinformatics tool" +2YX servalcat 0.4.120 'optimization tool' diff --git a/3/30J.cif b/3/30J.cif index 05c3a4a30..63c7e933f 100644 --- a/3/30J.cif +++ b/3/30J.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,145 +7,208 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -30J 30J 6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile NON-POLYMER 56 33 . -# +30J 30J "6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile" NON-POLYMER 56 33 . + data_comp_30J -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -30J C2 C CR6 0 34.980 15.948 24.196 -30J C3 C CR16 0 34.444 14.752 23.800 -30J C42 C CR6 0 31.150 9.114 24.448 -30J C44 C CR16 0 30.369 7.119 23.575 -30J C46 C CR6 0 29.991 6.644 24.834 -30J C47 C CR16 0 30.223 7.480 25.937 -30J C49 C CR16 0 30.806 8.723 25.753 -30J C51 C CSP 0 29.390 5.341 24.955 -30J C53 C CH3 0 32.944 11.702 25.839 -30J C11 C CR16 0 36.123 16.233 22.116 -30J C13 C CR16 0 35.819 16.700 23.368 -30J C15 C CH2 0 36.758 15.127 19.328 -30J C18 C CR6 0 38.233 14.956 19.625 -30J C19 C CR16 0 39.039 16.047 19.929 -30J C21 C CR16 0 40.392 15.885 20.201 -30J C23 C CR16 0 40.958 14.627 20.172 -30J C25 C CR16 0 40.175 13.533 19.873 -30J C27 C CR16 0 38.822 13.698 19.602 -30J C30 C CH2 0 33.990 11.136 23.609 -30J CL1 CL CL 0 34.613 16.566 25.780 -30J C5 C CR66 0 34.737 14.243 22.514 -30J C6 C CR6 0 34.204 12.997 22.038 -30J N7 N NRD6 0 34.517 12.556 20.813 -30J N8 N NRD6 0 35.336 13.273 19.978 -30J C9 C CR6 0 35.869 14.444 20.344 -30J C10 C CR66 0 35.594 14.996 21.650 -30J N29 N NT 0 33.370 12.203 22.814 -30J C33 C CH1 0 33.063 10.663 24.731 -30J N35 N NR6 0 31.731 10.324 24.188 -30J C36 C CH2 0 31.120 11.359 23.353 -30J C39 C CH2 0 32.073 11.793 22.261 -30J N43 N NRD6 0 30.933 8.317 23.381 -30J N52 N NSP 0 28.949 4.281 25.023 -30J H1 H H 0 33.883 14.270 24.379 -30J H2 H H 0 30.220 6.570 22.828 -30J H3 H H 0 29.982 7.195 26.805 -30J H4 H H 0 30.965 9.290 26.492 -30J H5 H H 0 32.300 11.401 26.500 -30J H6 H H 0 32.648 12.548 25.466 -30J H7 H H 0 33.808 11.824 26.264 -30J H8 H H 0 36.689 16.743 21.562 -30J H9 H H 0 36.175 17.526 23.672 -30J H10 H H 0 36.572 14.763 18.448 -30J H11 H H 0 36.545 16.073 19.303 -30J H12 H H 0 38.659 16.911 19.950 -30J H13 H H 0 40.924 16.638 20.405 -30J H14 H H 0 41.877 14.516 20.357 -30J H15 H H 0 40.557 12.670 19.852 -30J H16 H H 0 38.292 12.944 19.398 -30J H17 H H 0 34.205 10.374 23.025 -30J H18 H H 0 34.830 11.463 24.003 -30J H19 H H 0 33.468 9.850 25.126 -30J H20 H H 0 30.884 12.132 23.906 -30J H21 H H 0 30.297 11.013 22.947 -30J H22 H H 0 32.207 11.050 21.634 -30J H23 H H 0 31.677 12.541 21.765 +30J C2 C2 C CR6 0 35.056 15.978 24.247 +30J C3 C3 C CR16 0 34.554 14.772 23.852 +30J C42 C42 C CR6 0 31.177 9.039 24.446 +30J C44 C44 C CR16 0 29.991 7.175 23.707 +30J C46 C46 C CR6 0 30.095 6.531 24.941 +30J C47 C47 C CR16 0 30.766 7.185 25.963 +30J C49 C49 C CR16 0 31.302 8.439 25.745 +30J C51 C51 C CSP 0 29.518 5.228 25.131 +30J C53 C53 C CH3 0 32.190 12.204 25.731 +30J C11 C11 C CR16 0 36.121 16.310 22.148 +30J C13 C13 C CR16 0 35.839 16.762 23.405 +30J C15 C15 C CH2 0 36.718 15.274 19.317 +30J C18 C18 C CR6 0 38.204 15.021 19.478 +30J C19 C19 C CR16 0 39.057 16.002 19.958 +30J C21 C21 C CR16 0 40.415 15.762 20.104 +30J C23 C23 C CR16 0 40.937 14.534 19.772 +30J C25 C25 C CR16 0 40.109 13.548 19.296 +30J C27 C27 C CR16 0 38.752 13.790 19.150 +30J C30 C30 C CH2 0 33.917 11.434 23.968 +30J CL1 CL1 CL CL 0 34.711 16.566 25.848 +30J C5 C5 C CR66 0 34.820 14.272 22.554 +30J C6 C6 C CR6 0 34.355 12.992 22.016 +30J N7 N7 N N20 0 34.631 12.656 20.749 +30J N8 N8 N N20 0 35.404 13.403 19.963 +30J C9 C9 C CR6 0 35.887 14.559 20.358 +30J C10 C10 C CR66 0 35.627 15.072 21.681 +30J N29 N29 N NH0 0 33.529 12.080 22.702 +30J C33 C33 C CH1 0 32.745 11.041 24.897 +30J N35 N35 N NH0 0 31.676 10.320 24.113 +30J C36 C36 C CH2 0 31.245 11.043 22.893 +30J C39 C39 C CH2 0 32.406 11.436 21.997 +30J N43 N43 N N20 0 30.502 8.385 23.476 +30J N52 N52 N NSP 0 29.061 4.191 25.282 +30J H1 H1 H H 0 34.030 14.276 24.442 +30J H2 H2 H H 0 29.539 6.738 23.010 +30J H3 H3 H H 0 30.855 6.780 26.812 +30J H4 H4 H H 0 31.755 8.870 26.447 +30J H5 H5 H H 0 31.417 11.901 26.235 +30J H6 H6 H H 0 31.928 12.936 25.147 +30J H7 H7 H H 0 32.874 12.515 26.348 +30J H8 H8 H H 0 36.645 16.849 21.590 +30J H9 H9 H H 0 36.173 17.593 23.701 +30J H10 H10 H H 0 36.447 14.972 18.435 +30J H11 H11 H H 0 36.544 16.228 19.359 +30J H12 H12 H H 0 38.706 16.848 20.188 +30J H13 H13 H H 0 40.980 16.442 20.432 +30J H14 H14 H H 0 41.862 14.370 19.871 +30J H15 H15 H H 0 40.463 12.704 19.066 +30J H16 H16 H H 0 38.189 13.107 18.822 +30J H17 H17 H H 0 34.535 12.020 24.458 +30J H18 H18 H H 0 34.423 10.619 23.753 +30J H19 H19 H H 0 33.119 10.397 25.543 +30J H20 H20 H H 0 30.630 10.489 22.373 +30J H21 H21 H H 0 30.755 11.853 23.148 +30J H22 H22 H H 0 32.739 10.631 21.541 +30J H23 H23 H H 0 32.068 12.047 21.304 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +30J C2 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(Cl){1|H<1>,2|C<3>} +30J C3 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Cl)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +30J C42 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(N[6]C[6]2){1|C<3>,3|C<4>,5|H<1>} +30J C44 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +30J C46 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN){1|C<3>,1|H<1>} +30J C47 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>} +30J C49 C[6a](C[6a]N[6a]N[6])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,2|C<4>} +30J C51 C(C[6a]C[6a]2)(N) +30J C53 C(C[6]C[6]N[6]H)(H)3 +30J C11 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|Cl<1>,1|C<4>,1|N<2>,2|C<3>} +30J C13 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]Cl)(H){1|H<1>,2|C<3>} +30J C15 C(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(H)2 +30J C18 C[6a](C[6a]C[6a]H)2(CC[6a]HH){1|C<3>,2|H<1>} +30J C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +30J C21 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +30J C23 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +30J C25 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +30J C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +30J C30 C[6](N[6]C[6a]C[6])(C[6]N[6]CH)(H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>} +30J CL1 Cl(C[6a]C[6a]2) +30J C5 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[6a]N[6])(C[6a]C[6a]H){1|Cl<1>,1|C<3>,1|H<1>,1|N<2>,3|C<4>} +30J C6 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a])(N[6]C[6]2){2|C<4>,3|C<3>,5|H<1>} +30J N7 N[6a](C[6a]C[6a,6a]N[6])(N[6a]C[6a]){2|C<3>,3|C<4>} +30J N8 N[6a](C[6a]C[6a,6a]C)(N[6a]C[6a]){1|N<3>,2|C<3>} +30J C9 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a])(CC[6a]HH){1|H<1>,3|C<3>} +30J C10 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]C){1|C<3>,1|N<2>,1|N<3>,2|H<1>} +30J N29 N[6](C[6a]C[6a,6a]N[6a])(C[6]C[6]HH)2{1|C<4>,1|N<2>,1|N<3>,2|C<3>,3|H<1>} +30J C33 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(CH3)(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>} +30J N35 N[6](C[6a]C[6a]N[6a])(C[6]C[6]CH)(C[6]C[6]HH){1|N<3>,2|C<3>,5|H<1>} +30J C36 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|H<1>,1|N<2>,2|C<3>,2|C<4>} +30J C39 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>} +30J N43 N[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +30J N52 N(CC[6a]) +30J H1 H(C[6a]C[6a,6a]C[6a]) +30J H2 H(C[6a]C[6a]N[6a]) +30J H3 H(C[6a]C[6a]2) +30J H4 H(C[6a]C[6a]2) +30J H5 H(CC[6]HH) +30J H6 H(CC[6]HH) +30J H7 H(CC[6]HH) +30J H8 H(C[6a]C[6a,6a]C[6a]) +30J H9 H(C[6a]C[6a]2) +30J H10 H(CC[6a]2H) +30J H11 H(CC[6a]2H) +30J H12 H(C[6a]C[6a]2) +30J H13 H(C[6a]C[6a]2) +30J H14 H(C[6a]C[6a]2) +30J H15 H(C[6a]C[6a]2) +30J H16 H(C[6a]C[6a]2) +30J H17 H(C[6]C[6]N[6]H) +30J H18 H(C[6]C[6]N[6]H) +30J H19 H(C[6]C[6]N[6]C) +30J H20 H(C[6]C[6]N[6]H) +30J H21 H(C[6]C[6]N[6]H) +30J H22 H(C[6]C[6]N[6]H) +30J H23 H(C[6]C[6]N[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -30J C15 C18 SINGLE n 1.514 0.0100 1.514 0.0100 -30J C15 C9 SINGLE n 1.511 0.0100 1.511 0.0100 -30J C18 C19 DOUBLE y 1.385 0.0100 1.385 0.0100 -30J C18 C27 SINGLE y 1.385 0.0100 1.385 0.0100 -30J C19 C21 SINGLE y 1.386 0.0100 1.386 0.0100 -30J C25 C27 DOUBLE y 1.386 0.0100 1.386 0.0100 -30J C21 C23 DOUBLE y 1.376 0.0124 1.376 0.0124 -30J N8 C9 DOUBLE y 1.321 0.0188 1.321 0.0188 -30J N7 N8 SINGLE y 1.349 0.0200 1.349 0.0200 -30J C23 C25 SINGLE y 1.374 0.0127 1.374 0.0127 -30J C9 C10 SINGLE y 1.438 0.0108 1.438 0.0108 -30J C6 N7 DOUBLE y 1.329 0.0139 1.329 0.0139 -30J C11 C10 DOUBLE y 1.418 0.0111 1.418 0.0111 -30J C5 C10 SINGLE y 1.425 0.0129 1.425 0.0129 -30J C5 C6 SINGLE y 1.429 0.0121 1.429 0.0121 -30J C6 N29 SINGLE n 1.377 0.0197 1.377 0.0197 -30J N29 C39 SINGLE n 1.464 0.0100 1.464 0.0100 -30J C36 C39 SINGLE n 1.512 0.0100 1.512 0.0100 -30J C11 C13 SINGLE y 1.367 0.0100 1.367 0.0100 -30J C3 C5 DOUBLE y 1.408 0.0100 1.408 0.0100 -30J C30 N29 SINGLE n 1.464 0.0100 1.464 0.0100 -30J N35 C36 SINGLE n 1.462 0.0100 1.462 0.0100 -30J C2 C13 DOUBLE y 1.394 0.0105 1.394 0.0105 -30J C44 N43 DOUBLE y 1.333 0.0100 1.333 0.0100 -30J C42 N43 SINGLE y 1.345 0.0100 1.345 0.0100 -30J C2 C3 SINGLE y 1.365 0.0100 1.365 0.0100 -30J C44 C46 SINGLE y 1.395 0.0100 1.395 0.0100 -30J C30 C33 SINGLE n 1.527 0.0119 1.527 0.0119 -30J C42 N35 SINGLE n 1.364 0.0160 1.364 0.0160 -30J C33 N35 SINGLE n 1.475 0.0100 1.475 0.0100 -30J C2 CL1 SINGLE n 1.740 0.0100 1.740 0.0100 -30J C42 C49 DOUBLE y 1.402 0.0100 1.402 0.0100 -30J C53 C33 SINGLE n 1.523 0.0100 1.523 0.0100 -30J C46 C51 SINGLE n 1.440 0.0102 1.440 0.0102 -30J C46 C47 DOUBLE y 1.399 0.0124 1.399 0.0124 -30J C51 N52 TRIPLE n 1.149 0.0200 1.149 0.0200 -30J C47 C49 SINGLE y 1.382 0.0100 1.382 0.0100 -30J C3 H1 SINGLE n 1.082 0.0130 0.941 0.0177 -30J C44 H2 SINGLE n 1.082 0.0130 0.939 0.0164 -30J C47 H3 SINGLE n 1.082 0.0130 0.945 0.0100 -30J C49 H4 SINGLE n 1.082 0.0130 0.945 0.0127 -30J C53 H5 SINGLE n 1.089 0.0100 0.971 0.0171 -30J C53 H6 SINGLE n 1.089 0.0100 0.971 0.0171 -30J C53 H7 SINGLE n 1.089 0.0100 0.971 0.0171 -30J C11 H8 SINGLE n 1.082 0.0130 0.943 0.0175 -30J C13 H9 SINGLE n 1.082 0.0130 0.949 0.0100 -30J C15 H10 SINGLE n 1.089 0.0100 0.970 0.0100 -30J C15 H11 SINGLE n 1.089 0.0100 0.970 0.0100 -30J C19 H12 SINGLE n 1.082 0.0130 0.944 0.0174 -30J C21 H13 SINGLE n 1.082 0.0130 0.944 0.0175 -30J C23 H14 SINGLE n 1.082 0.0130 0.944 0.0161 -30J C25 H15 SINGLE n 1.082 0.0130 0.944 0.0175 -30J C27 H16 SINGLE n 1.082 0.0130 0.944 0.0174 -30J C30 H17 SINGLE n 1.089 0.0100 0.984 0.0100 -30J C30 H18 SINGLE n 1.089 0.0100 0.984 0.0100 -30J C33 H19 SINGLE n 1.089 0.0100 0.990 0.0145 -30J C36 H20 SINGLE n 1.089 0.0100 0.980 0.0193 -30J C36 H21 SINGLE n 1.089 0.0100 0.980 0.0193 -30J C39 H22 SINGLE n 1.089 0.0100 0.981 0.0152 -30J C39 H23 SINGLE n 1.089 0.0100 0.981 0.0152 +30J C15 C18 SINGLE n 1.514 0.0100 1.514 0.0100 +30J C15 C9 SINGLE n 1.508 0.0100 1.508 0.0100 +30J C18 C19 DOUBLE y 1.385 0.0100 1.385 0.0100 +30J C18 C27 SINGLE y 1.385 0.0100 1.385 0.0100 +30J C19 C21 SINGLE y 1.386 0.0131 1.386 0.0131 +30J C25 C27 DOUBLE y 1.386 0.0131 1.386 0.0131 +30J C21 C23 DOUBLE y 1.376 0.0151 1.376 0.0151 +30J N8 C9 DOUBLE y 1.321 0.0161 1.321 0.0161 +30J N7 N8 SINGLE y 1.338 0.0173 1.338 0.0173 +30J C23 C25 SINGLE y 1.375 0.0155 1.375 0.0155 +30J C9 C10 SINGLE y 1.438 0.0100 1.438 0.0100 +30J C6 N7 DOUBLE y 1.337 0.0100 1.337 0.0100 +30J C11 C10 DOUBLE y 1.407 0.0100 1.407 0.0100 +30J C5 C10 SINGLE y 1.427 0.0102 1.427 0.0102 +30J C5 C6 SINGLE y 1.427 0.0175 1.427 0.0175 +30J C6 N29 SINGLE n 1.394 0.0110 1.394 0.0110 +30J N29 C39 SINGLE n 1.461 0.0116 1.461 0.0116 +30J C36 C39 SINGLE n 1.506 0.0200 1.506 0.0200 +30J C11 C13 SINGLE y 1.367 0.0100 1.367 0.0100 +30J C3 C5 DOUBLE y 1.409 0.0126 1.409 0.0126 +30J C30 N29 SINGLE n 1.463 0.0104 1.463 0.0104 +30J N35 C36 SINGLE n 1.460 0.0121 1.460 0.0121 +30J C2 C13 DOUBLE y 1.396 0.0107 1.396 0.0107 +30J C44 N43 DOUBLE y 1.334 0.0106 1.334 0.0106 +30J C42 N43 SINGLE y 1.344 0.0100 1.344 0.0100 +30J C2 C3 SINGLE y 1.366 0.0100 1.366 0.0100 +30J C44 C46 SINGLE y 1.398 0.0100 1.398 0.0100 +30J C30 C33 SINGLE n 1.528 0.0155 1.528 0.0155 +30J C42 N35 SINGLE n 1.376 0.0137 1.376 0.0137 +30J C33 N35 SINGLE n 1.476 0.0138 1.476 0.0138 +30J C2 CL1 SINGLE n 1.740 0.0100 1.740 0.0100 +30J C42 C49 DOUBLE y 1.397 0.0200 1.397 0.0200 +30J C53 C33 SINGLE n 1.526 0.0117 1.526 0.0117 +30J C46 C51 SINGLE n 1.438 0.0100 1.438 0.0100 +30J C46 C47 DOUBLE y 1.390 0.0100 1.390 0.0100 +30J C51 N52 TRIPLE n 1.143 0.0104 1.143 0.0104 +30J C47 C49 SINGLE y 1.381 0.0100 1.381 0.0100 +30J C3 H1 SINGLE n 1.085 0.0150 0.936 0.0114 +30J C44 H2 SINGLE n 1.085 0.0150 0.939 0.0135 +30J C47 H3 SINGLE n 1.085 0.0150 0.945 0.0100 +30J C49 H4 SINGLE n 1.085 0.0150 0.944 0.0200 +30J C53 H5 SINGLE n 1.092 0.0100 0.972 0.0150 +30J C53 H6 SINGLE n 1.092 0.0100 0.972 0.0150 +30J C53 H7 SINGLE n 1.092 0.0100 0.972 0.0150 +30J C11 H8 SINGLE n 1.085 0.0150 0.937 0.0111 +30J C13 H9 SINGLE n 1.085 0.0150 0.944 0.0111 +30J C15 H10 SINGLE n 1.092 0.0100 0.970 0.0100 +30J C15 H11 SINGLE n 1.092 0.0100 0.970 0.0100 +30J C19 H12 SINGLE n 1.085 0.0150 0.944 0.0143 +30J C21 H13 SINGLE n 1.085 0.0150 0.944 0.0180 +30J C23 H14 SINGLE n 1.085 0.0150 0.944 0.0170 +30J C25 H15 SINGLE n 1.085 0.0150 0.944 0.0180 +30J C27 H16 SINGLE n 1.085 0.0150 0.944 0.0143 +30J C30 H17 SINGLE n 1.092 0.0100 0.983 0.0100 +30J C30 H18 SINGLE n 1.092 0.0100 0.983 0.0100 +30J C33 H19 SINGLE n 1.092 0.0100 0.990 0.0156 +30J C36 H20 SINGLE n 1.092 0.0100 0.980 0.0166 +30J C36 H21 SINGLE n 1.092 0.0100 0.980 0.0166 +30J C39 H22 SINGLE n 1.092 0.0100 0.983 0.0137 +30J C39 H23 SINGLE n 1.092 0.0100 0.983 0.0137 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -154,109 +216,110 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -30J C13 C2 C3 122.022 1.50 -30J C13 C2 CL1 118.434 1.50 -30J C3 C2 CL1 119.544 1.50 -30J C5 C3 C2 119.683 1.50 -30J C5 C3 H1 119.763 1.50 -30J C2 C3 H1 120.554 1.50 -30J N43 C42 N35 116.216 1.50 -30J N43 C42 C49 122.104 1.71 -30J N35 C42 C49 121.681 1.50 -30J N43 C44 C46 123.115 1.50 -30J N43 C44 H2 118.508 1.50 -30J C46 C44 H2 118.377 1.50 -30J C44 C46 C51 119.433 3.00 -30J C44 C46 C47 117.736 1.50 -30J C51 C46 C47 122.831 1.50 -30J C46 C47 C49 120.220 1.50 -30J C46 C47 H3 119.868 1.50 -30J C49 C47 H3 119.911 1.50 -30J C42 C49 C47 118.688 1.50 -30J C42 C49 H4 121.072 1.50 -30J C47 C49 H4 120.240 1.50 -30J C46 C51 N52 177.968 1.50 -30J C33 C53 H5 109.597 1.50 -30J C33 C53 H6 109.597 1.50 -30J C33 C53 H7 109.597 1.50 -30J H5 C53 H6 109.356 1.50 -30J H5 C53 H7 109.356 1.50 -30J H6 C53 H7 109.356 1.50 -30J C10 C11 C13 120.762 1.50 -30J C10 C11 H8 119.743 1.50 -30J C13 C11 H8 119.495 1.50 -30J C11 C13 C2 118.997 1.50 -30J C11 C13 H9 120.522 1.50 -30J C2 C13 H9 120.482 1.50 -30J C18 C15 C9 113.277 2.67 -30J C18 C15 H10 108.909 1.50 -30J C18 C15 H11 108.909 1.50 -30J C9 C15 H10 108.988 1.50 -30J C9 C15 H11 108.988 1.50 -30J H10 C15 H11 107.731 1.50 -30J C15 C18 C19 121.122 1.50 -30J C15 C18 C27 121.122 1.50 -30J C19 C18 C27 117.755 1.50 -30J C18 C19 C21 120.989 1.50 -30J C18 C19 H12 119.349 1.50 -30J C21 C19 H12 119.662 1.50 -30J C19 C21 C23 120.183 1.50 -30J C19 C21 H13 119.863 1.50 -30J C23 C21 H13 119.954 1.50 -30J C21 C23 C25 119.900 1.50 -30J C21 C23 H14 120.050 1.50 -30J C25 C23 H14 120.050 1.50 -30J C27 C25 C23 120.183 1.50 -30J C27 C25 H15 119.863 1.50 -30J C23 C25 H15 119.954 1.50 -30J C18 C27 C25 120.989 1.50 -30J C18 C27 H16 119.349 1.50 -30J C25 C27 H16 119.662 1.50 -30J N29 C30 C33 110.258 1.51 -30J N29 C30 H17 109.603 1.50 -30J N29 C30 H18 109.603 1.50 -30J C33 C30 H17 109.290 1.50 -30J C33 C30 H18 109.290 1.50 -30J H17 C30 H18 108.167 1.50 -30J C10 C5 C6 119.718 1.50 -30J C10 C5 C3 119.268 1.50 -30J C6 C5 C3 121.014 1.72 -30J N7 C6 C5 120.906 1.87 -30J N7 C6 N29 118.353 1.50 -30J C5 C6 N29 120.742 2.16 -30J N8 N7 C6 119.809 1.50 -30J C9 N8 N7 120.259 1.50 -30J C15 C9 N8 116.908 1.50 -30J C15 C9 C10 122.187 1.50 -30J N8 C9 C10 120.906 1.87 -30J C9 C10 C11 122.329 1.75 -30J C9 C10 C5 118.403 1.50 -30J C11 C10 C5 119.268 1.50 -30J C6 N29 C39 119.523 2.44 -30J C6 N29 C30 119.523 2.44 -30J C39 N29 C30 111.358 1.58 -30J C30 C33 N35 110.160 1.50 -30J C30 C33 C53 111.163 2.25 -30J C30 C33 H19 107.845 1.60 -30J N35 C33 C53 110.271 2.01 -30J N35 C33 H19 109.078 1.50 -30J C53 C33 H19 108.008 1.50 -30J C36 N35 C42 123.925 1.63 -30J C36 N35 C33 115.139 2.92 -30J C42 N35 C33 120.936 3.00 -30J C39 C36 N35 110.612 1.50 -30J C39 C36 H20 109.479 1.50 -30J C39 C36 H21 109.479 1.50 -30J N35 C36 H20 109.564 1.50 -30J N35 C36 H21 109.564 1.50 -30J H20 C36 H21 108.196 1.50 -30J N29 C39 C36 110.773 1.50 -30J N29 C39 H22 109.603 1.50 -30J N29 C39 H23 109.603 1.50 -30J C36 C39 H22 109.479 1.50 -30J C36 C39 H23 109.479 1.50 -30J H22 C39 H23 108.196 1.50 -30J C44 N43 C42 118.137 1.50 +30J C13 C2 C3 121.894 1.50 +30J C13 C2 CL1 118.577 1.50 +30J C3 C2 CL1 119.529 1.50 +30J C5 C3 C2 119.736 1.50 +30J C5 C3 H1 119.740 1.50 +30J C2 C3 H1 120.524 1.50 +30J N43 C42 N35 116.182 1.50 +30J N43 C42 C49 122.482 3.00 +30J N35 C42 C49 121.336 1.50 +30J N43 C44 C46 122.600 1.50 +30J N43 C44 H2 118.656 1.50 +30J C46 C44 H2 118.744 1.50 +30J C44 C46 C51 119.982 1.50 +30J C44 C46 C47 118.713 1.50 +30J C51 C46 C47 121.305 1.50 +30J C46 C47 C49 119.994 1.50 +30J C46 C47 H3 120.403 1.50 +30J C49 C47 H3 119.603 1.50 +30J C42 C49 C47 118.296 1.50 +30J C42 C49 H4 121.365 1.50 +30J C47 C49 H4 120.339 1.50 +30J C46 C51 N52 180.000 3.00 +30J C33 C53 H5 109.559 1.50 +30J C33 C53 H6 109.559 1.50 +30J C33 C53 H7 109.559 1.50 +30J H5 C53 H6 109.376 1.50 +30J H5 C53 H7 109.376 1.50 +30J H6 C53 H7 109.376 1.50 +30J C10 C11 C13 120.755 1.50 +30J C10 C11 H8 119.795 1.50 +30J C13 C11 H8 119.450 1.50 +30J C11 C13 C2 119.088 1.50 +30J C11 C13 H9 120.510 1.50 +30J C2 C13 H9 120.402 1.50 +30J C18 C15 C9 113.235 3.00 +30J C18 C15 H10 108.820 1.50 +30J C18 C15 H11 108.820 1.50 +30J C9 C15 H10 108.823 1.50 +30J C9 C15 H11 108.823 1.50 +30J H10 C15 H11 107.712 1.50 +30J C15 C18 C19 121.103 1.50 +30J C15 C18 C27 121.103 1.50 +30J C19 C18 C27 117.795 1.50 +30J C18 C19 C21 120.926 1.50 +30J C18 C19 H12 119.372 1.50 +30J C21 C19 H12 119.703 1.50 +30J C19 C21 C23 120.221 1.50 +30J C19 C21 H13 119.835 1.50 +30J C23 C21 H13 119.945 1.50 +30J C21 C23 C25 119.913 1.50 +30J C21 C23 H14 120.044 1.50 +30J C25 C23 H14 120.044 1.50 +30J C27 C25 C23 120.221 1.50 +30J C27 C25 H15 119.835 1.50 +30J C23 C25 H15 119.945 1.50 +30J C18 C27 C25 120.926 1.50 +30J C18 C27 H16 119.372 1.50 +30J C25 C27 H16 119.703 1.50 +30J N29 C30 C33 110.123 2.57 +30J N29 C30 H17 109.612 1.50 +30J N29 C30 H18 109.612 1.50 +30J C33 C30 H17 109.620 1.50 +30J C33 C30 H18 109.620 1.50 +30J H17 C30 H18 108.181 1.70 +30J C10 C5 C6 117.276 1.50 +30J C10 C5 C3 119.264 1.50 +30J C6 C5 C3 123.460 3.00 +30J N7 C6 C5 121.114 3.00 +30J N7 C6 N29 117.458 1.75 +30J C5 C6 N29 121.428 1.50 +30J N8 N7 C6 120.077 1.50 +30J C9 N8 N7 120.905 1.50 +30J C15 C9 N8 116.437 1.96 +30J C15 C9 C10 121.591 1.50 +30J N8 C9 C10 121.972 1.63 +30J C9 C10 C11 122.081 3.00 +30J C9 C10 C5 118.655 1.50 +30J C11 C10 C5 119.264 1.50 +30J C6 N29 C39 121.645 3.00 +30J C6 N29 C30 121.645 3.00 +30J C39 N29 C30 116.710 3.00 +30J C30 C33 N35 110.123 2.57 +30J C30 C33 C53 111.795 2.42 +30J C30 C33 H19 108.610 1.50 +30J N35 C33 C53 110.592 2.81 +30J N35 C33 H19 107.930 1.50 +30J C53 C33 H19 108.116 1.50 +30J C36 N35 C42 123.358 3.00 +30J C36 N35 C33 116.267 3.00 +30J C42 N35 C33 120.376 3.00 +30J C39 C36 N35 111.262 2.89 +30J C39 C36 H20 109.433 1.50 +30J C39 C36 H21 109.433 1.50 +30J N35 C36 H20 109.612 1.50 +30J N35 C36 H21 109.612 1.50 +30J H20 C36 H21 108.159 1.50 +30J N29 C39 C36 111.262 2.89 +30J N29 C39 H22 109.612 1.50 +30J N29 C39 H23 109.612 1.50 +30J C36 C39 H22 109.433 1.50 +30J C36 C39 H23 109.433 1.50 +30J H22 C39 H23 108.159 1.50 +30J C44 N43 C42 117.916 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -267,41 +330,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -30J const_76 CL1 C2 C3 C5 180.000 10.0 2 -30J const_sp2_sp2_2 C11 C13 C2 CL1 180.000 5.0 2 -30J sp2_sp3_26 C19 C18 C15 C9 -90.000 10.0 6 -30J sp2_sp3_32 N8 C9 C15 C18 -90.000 10.0 6 -30J const_32 C15 C18 C19 C21 180.000 10.0 2 -30J const_68 C15 C18 C27 C25 180.000 10.0 2 -30J const_34 C18 C19 C21 C23 0.000 10.0 2 -30J const_38 C19 C21 C23 C25 0.000 10.0 2 -30J const_42 C21 C23 C25 C27 0.000 10.0 2 -30J const_46 C23 C25 C27 C18 0.000 10.0 2 -30J sp2_sp3_4 C6 N29 C30 C33 180.000 10.0 6 -30J sp3_sp3_11 N29 C30 C33 C53 -60.000 10.0 3 -30J const_17 C2 C3 C5 C10 0.000 10.0 2 -30J const_70 C10 C5 C6 N7 0.000 10.0 2 -30J const_13 C9 C10 C5 C6 0.000 10.0 2 -30J const_28 C5 C6 N7 N8 0.000 10.0 2 -30J sp2_sp2_3 N7 C6 N29 C39 0.000 5.0 2 -30J const_27 C6 N7 N8 C9 0.000 10.0 2 -30J const_26 C15 C9 N8 N7 180.000 10.0 2 -30J const_24 C11 C10 C9 C15 0.000 10.0 2 -30J sp2_sp3_10 C6 N29 C39 C36 180.000 10.0 6 -30J sp2_sp3_20 C36 N35 C33 C53 120.000 10.0 6 -30J sp2_sp3_16 C42 N35 C36 C39 180.000 10.0 6 -30J sp3_sp3_1 N35 C36 C39 N29 60.000 10.0 3 -30J sp2_sp2_7 N43 C42 N35 C36 0.000 5.0 2 -30J const_51 N35 C42 N43 C44 180.000 10.0 2 -30J const_78 N43 C42 C49 C47 0.000 10.0 2 -30J const_52 C46 C44 N43 C42 0.000 10.0 2 -30J const_55 N43 C44 C46 C51 180.000 10.0 2 -30J const_60 C51 C46 C47 C49 180.000 10.0 2 -30J other_tor_1 N52 C51 C46 C44 90.000 10.0 1 -30J const_62 C46 C47 C49 C42 0.000 10.0 2 -30J sp3_sp3_19 C30 C33 C53 H5 180.000 10.0 3 -30J const_sp2_sp2_5 C10 C11 C13 C2 0.000 5.0 2 -30J const_11 C9 C10 C11 C13 180.000 10.0 2 +30J const_0 CL1 C2 C3 C5 180.000 0.0 1 +30J const_1 C11 C13 C2 CL1 180.000 0.0 1 +30J sp2_sp3_1 C19 C18 C15 C9 -90.000 20.0 6 +30J sp2_sp3_2 N8 C9 C15 C18 -90.000 20.0 6 +30J const_2 C15 C18 C19 C21 180.000 0.0 1 +30J const_3 C15 C18 C27 C25 180.000 0.0 1 +30J const_4 C18 C19 C21 C23 0.000 0.0 1 +30J const_5 C19 C21 C23 C25 0.000 0.0 1 +30J const_6 C21 C23 C25 C27 0.000 0.0 1 +30J const_7 C23 C25 C27 C18 0.000 0.0 1 +30J sp2_sp3_3 C6 N29 C30 C33 180.000 20.0 6 +30J sp3_sp3_1 N29 C30 C33 C53 -60.000 10.0 3 +30J const_8 C2 C3 C5 C10 0.000 0.0 1 +30J const_9 C10 C5 C6 N7 0.000 0.0 1 +30J const_10 C9 C10 C5 C6 0.000 0.0 1 +30J const_11 C5 C6 N7 N8 0.000 0.0 1 +30J sp2_sp2_1 N7 C6 N29 C39 0.000 5.0 2 +30J const_12 C6 N7 N8 C9 0.000 0.0 1 +30J const_13 C15 C9 N8 N7 180.000 0.0 1 +30J const_14 C11 C10 C9 C15 0.000 0.0 1 +30J sp2_sp3_4 C6 N29 C39 C36 180.000 20.0 6 +30J sp2_sp3_5 C36 N35 C33 C53 120.000 20.0 6 +30J sp2_sp3_6 C42 N35 C36 C39 180.000 20.0 6 +30J sp3_sp3_2 N35 C36 C39 N29 60.000 10.0 3 +30J sp2_sp2_2 N43 C42 N35 C36 0.000 5.0 2 +30J const_15 N35 C42 N43 C44 180.000 0.0 1 +30J const_16 N43 C42 C49 C47 0.000 0.0 1 +30J const_17 C46 C44 N43 C42 0.000 0.0 1 +30J const_18 N43 C44 C46 C51 180.000 0.0 1 +30J const_19 C51 C46 C47 C49 180.000 0.0 1 +30J const_20 C46 C47 C49 C42 0.000 0.0 1 +30J sp3_sp3_3 C30 C33 C53 H5 180.000 10.0 3 +30J const_21 C10 C11 C13 C2 0.000 0.0 1 +30J const_22 C9 C10 C11 C13 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -310,74 +373,123 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -30J chir_1 C33 N35 C30 C53 negative +30J chir_1 C33 N35 C30 C53 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -30J plan-1 C10 0.020 -30J plan-1 C11 0.020 -30J plan-1 C13 0.020 -30J plan-1 C15 0.020 -30J plan-1 C2 0.020 -30J plan-1 C3 0.020 -30J plan-1 C5 0.020 -30J plan-1 C6 0.020 -30J plan-1 C9 0.020 -30J plan-1 CL1 0.020 -30J plan-1 H1 0.020 -30J plan-1 H8 0.020 -30J plan-1 H9 0.020 -30J plan-1 N29 0.020 -30J plan-1 N7 0.020 -30J plan-1 N8 0.020 -30J plan-2 C15 0.020 -30J plan-2 C18 0.020 -30J plan-2 C19 0.020 -30J plan-2 C21 0.020 -30J plan-2 C23 0.020 -30J plan-2 C25 0.020 -30J plan-2 C27 0.020 -30J plan-2 H12 0.020 -30J plan-2 H13 0.020 -30J plan-2 H14 0.020 -30J plan-2 H15 0.020 -30J plan-2 H16 0.020 -30J plan-3 C42 0.020 -30J plan-3 C44 0.020 -30J plan-3 C46 0.020 -30J plan-3 C47 0.020 -30J plan-3 C49 0.020 -30J plan-3 C51 0.020 -30J plan-3 H2 0.020 -30J plan-3 H3 0.020 -30J plan-3 H4 0.020 -30J plan-3 N35 0.020 -30J plan-3 N43 0.020 -30J plan-4 C33 0.020 -30J plan-4 C36 0.020 -30J plan-4 C42 0.020 -30J plan-4 N35 0.020 +30J plan-1 C10 0.020 +30J plan-1 C11 0.020 +30J plan-1 C13 0.020 +30J plan-1 C2 0.020 +30J plan-1 C3 0.020 +30J plan-1 C5 0.020 +30J plan-1 C6 0.020 +30J plan-1 C9 0.020 +30J plan-1 CL1 0.020 +30J plan-1 H1 0.020 +30J plan-1 H8 0.020 +30J plan-1 H9 0.020 +30J plan-2 C15 0.020 +30J plan-2 C18 0.020 +30J plan-2 C19 0.020 +30J plan-2 C21 0.020 +30J plan-2 C23 0.020 +30J plan-2 C25 0.020 +30J plan-2 C27 0.020 +30J plan-2 H12 0.020 +30J plan-2 H13 0.020 +30J plan-2 H14 0.020 +30J plan-2 H15 0.020 +30J plan-2 H16 0.020 +30J plan-3 C10 0.020 +30J plan-3 C11 0.020 +30J plan-3 C15 0.020 +30J plan-3 C3 0.020 +30J plan-3 C5 0.020 +30J plan-3 C6 0.020 +30J plan-3 C9 0.020 +30J plan-3 N29 0.020 +30J plan-3 N7 0.020 +30J plan-3 N8 0.020 +30J plan-4 C42 0.020 +30J plan-4 C44 0.020 +30J plan-4 C46 0.020 +30J plan-4 C47 0.020 +30J plan-4 C49 0.020 +30J plan-4 C51 0.020 +30J plan-4 H2 0.020 +30J plan-4 H3 0.020 +30J plan-4 H4 0.020 +30J plan-4 N35 0.020 +30J plan-4 N43 0.020 +30J plan-5 C30 0.020 +30J plan-5 C39 0.020 +30J plan-5 C6 0.020 +30J plan-5 N29 0.020 +30J plan-6 C33 0.020 +30J plan-6 C36 0.020 +30J plan-6 C42 0.020 +30J plan-6 N35 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +30J ring-1 C2 YES +30J ring-1 C3 YES +30J ring-1 C11 YES +30J ring-1 C13 YES +30J ring-1 C5 YES +30J ring-1 C10 YES +30J ring-2 C18 YES +30J ring-2 C19 YES +30J ring-2 C21 YES +30J ring-2 C23 YES +30J ring-2 C25 YES +30J ring-2 C27 YES +30J ring-3 C30 NO +30J ring-3 N29 NO +30J ring-3 C33 NO +30J ring-3 N35 NO +30J ring-3 C36 NO +30J ring-3 C39 NO +30J ring-4 C5 YES +30J ring-4 C6 YES +30J ring-4 N7 YES +30J ring-4 N8 YES +30J ring-4 C9 YES +30J ring-4 C10 YES +30J ring-5 C42 YES +30J ring-5 C44 YES +30J ring-5 C46 YES +30J ring-5 C47 YES +30J ring-5 C49 YES +30J ring-5 N43 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -30J SMILES ACDLabs 12.01 Clc1cc4c(cc1)c(nnc4N3CC(N(c2ncc(C#N)cc2)CC3)C)Cc5ccccc5 -30J InChI InChI 1.03 InChI=1S/C26H23ClN6/c1-18-17-32(11-12-33(18)25-10-7-20(15-28)16-29-25)26-23-14-21(27)8-9-22(23)24(30-31-26)13-19-5-3-2-4-6-19/h2-10,14,16,18H,11-13,17H2,1H3/t18-/m1/s1 -30J InChIKey InChI 1.03 XUZUIICAPXZZDU-GOSISDBHSA-N -30J SMILES_CANONICAL CACTVS 3.385 C[C@@H]1CN(CCN1c2ccc(cn2)C#N)c3nnc(Cc4ccccc4)c5ccc(Cl)cc35 -30J SMILES CACTVS 3.385 C[CH]1CN(CCN1c2ccc(cn2)C#N)c3nnc(Cc4ccccc4)c5ccc(Cl)cc35 -30J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C[C@@H]1CN(CCN1c2ccc(cn2)C#N)c3c4cc(ccc4c(nn3)Cc5ccccc5)Cl -30J SMILES "OpenEye OEToolkits" 1.7.6 CC1CN(CCN1c2ccc(cn2)C#N)c3c4cc(ccc4c(nn3)Cc5ccccc5)Cl +30J SMILES ACDLabs 12.01 "Clc1cc4c(cc1)c(nnc4N3CC(N(c2ncc(C#N)cc2)CC3)C)Cc5ccccc5" +30J InChI InChI 1.03 "InChI=1S/C26H23ClN6/c1-18-17-32(11-12-33(18)25-10-7-20(15-28)16-29-25)26-23-14-21(27)8-9-22(23)24(30-31-26)13-19-5-3-2-4-6-19/h2-10,14,16,18H,11-13,17H2,1H3/t18-/m1/s1" +30J InChIKey InChI 1.03 XUZUIICAPXZZDU-GOSISDBHSA-N +30J SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CN(CCN1c2ccc(cn2)C#N)c3nnc(Cc4ccccc4)c5ccc(Cl)cc35" +30J SMILES CACTVS 3.385 "C[CH]1CN(CCN1c2ccc(cn2)C#N)c3nnc(Cc4ccccc4)c5ccc(Cl)cc35" +30J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1CN(CCN1c2ccc(cn2)C#N)c3c4cc(ccc4c(nn3)Cc5ccccc5)Cl" +30J SMILES "OpenEye OEToolkits" 1.7.6 "CC1CN(CCN1c2ccc(cn2)C#N)c3c4cc(ccc4c(nn3)Cc5ccccc5)Cl" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -30J acedrg 243 "dictionary generator" -30J acedrg_database 11 "data source" -30J rdkit 2017.03.2 "Chemoinformatics tool" -30J refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +30J acedrg 326 "dictionary generator" +30J acedrg_database 12 "data source" +30J rdkit 2023.03.3 "Chemoinformatics tool" +30J servalcat 0.4.120 'optimization tool' diff --git a/3/30X.cif b/3/30X.cif index 77458dac0..ba735fa70 100644 --- a/3/30X.cif +++ b/3/30X.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,109 +7,156 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -30X 30X N~2~-[4-cyano-3-(trifluoromethyl)phenyl]-N,N-dimethyl-N~2~-(2,2,2-trifluoroethyl)-L-alaninamide NON-POLYMER 40 25 . -# +30X 30X "N~2~-[4-cyano-3-(trifluoromethyl)phenyl]-N,N-dimethyl-N~2~-(2,2,2-trifluoroethyl)-L-alaninamide" NON-POLYMER 40 25 . + data_comp_30X -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -30X C10 C CR16 0 -3.630 -8.702 25.323 -30X C13 C CSP 0 -4.066 -10.113 28.726 -30X C15 C CR6 0 -2.240 -8.703 27.764 -30X C16 C CR16 0 -1.727 -8.022 26.651 -30X C17 C CT 0 -1.474 -8.693 29.080 -30X C24 C CH3 0 -4.492 -4.694 21.383 -30X C25 C CH3 0 -5.030 -5.628 23.613 -30X C1 C CH3 0 -0.846 -5.100 24.513 -30X C2 C CH1 0 -2.119 -5.876 24.194 -30X N3 N N 0 -1.875 -7.325 24.333 -30X C4 C CH2 0 -1.009 -8.020 23.360 -30X C5 C CT 0 -1.748 -8.959 22.435 -30X F6 F F 0 -2.948 -8.497 22.087 -30X F7 F F 0 -1.076 -9.172 21.304 -30X F8 F F 0 -1.945 -10.153 22.994 -30X C9 C CR6 0 -2.405 -8.008 25.423 -30X C11 C CR16 0 -4.154 -9.379 26.403 -30X C12 C CR6 0 -3.479 -9.392 27.624 -30X N14 N NSP 0 -4.535 -10.632 29.638 -30X F18 F F 0 -0.337 -8.003 29.035 -30X F19 F F 0 -1.131 -9.912 29.485 -30X F20 F F 0 -2.171 -8.158 30.078 -30X C21 C C 0 -2.653 -5.466 22.813 -30X O22 O O 0 -1.867 -5.334 21.870 -30X N23 N N 0 -4.000 -5.266 22.638 -30X H10 H H 0 -4.093 -8.701 24.504 -30X H16 H H 0 -0.910 -7.561 26.725 -30X H24 H H 0 -3.909 -3.970 21.101 -30X H24A H H 0 -5.390 -4.344 21.504 -30X H24B H H 0 -4.505 -5.382 20.698 -30X H25 H H 0 -4.821 -6.490 24.001 -30X H25A H H 0 -5.898 -5.679 23.182 -30X H25B H H 0 -5.058 -4.958 24.315 -30X H1 H H 0 -0.556 -5.313 25.415 -30X H1A H H 0 -1.025 -4.147 24.448 -30X H1B H H 0 -0.145 -5.339 23.885 -30X H2 H H 0 -2.776 -5.610 24.881 -30X H4 H H 0 -0.341 -8.533 23.858 -30X H4A H H 0 -0.526 -7.361 22.824 -30X H11 H H 0 -4.968 -9.833 26.313 +30X C10 C10 C CR16 0 2.075 -0.820 1.620 +30X C13 C13 C CSP 0 4.034 2.226 2.416 +30X C15 C15 C CR6 0 1.982 1.906 1.042 +30X C16 C16 C CR16 0 1.021 1.041 0.538 +30X C17 C17 C CT 0 1.921 3.381 0.730 +30X C24 C24 C CH3 0 -1.458 1.742 -2.512 +30X C25 C25 C CH3 0 -3.609 1.701 -1.175 +30X C1 C1 C CH3 0 -1.007 -2.014 -2.066 +30X C2 C2 C CH1 0 -0.715 -0.900 -1.048 +30X N3 N3 N NH0 0 0.002 -1.237 0.244 +30X C4 C4 C CH2 0 -0.458 -2.452 1.024 +30X C5 C5 C CT 0 0.276 -3.753 0.739 +30X F6 F6 F F 0 1.372 -3.571 0.002 +30X F7 F7 F F 0 -0.485 -4.624 0.078 +30X F8 F8 F F 0 0.668 -4.363 1.857 +30X C9 C9 C CR6 0 1.044 -0.357 0.768 +30X C11 C11 C CR16 0 3.041 0.023 2.124 +30X C12 C12 C CR6 0 3.005 1.388 1.850 +30X N14 N14 N NSP 0 4.849 2.890 2.864 +30X F18 F18 F F 0 2.994 3.820 0.092 +30X F19 F19 F F 0 0.914 3.737 -0.055 +30X F20 F20 F F 0 1.775 4.133 1.808 +30X C21 C21 C C 0 -2.026 -0.110 -0.812 +30X O22 O22 O O 0 -2.825 -0.567 0.004 +30X N23 N23 N NH0 0 -2.303 1.045 -1.487 +30X H10 H10 H H 0 2.138 -1.738 1.811 +30X H16 H16 H H 0 0.342 1.397 -0.003 +30X H24 H24 H H 0 -1.896 2.548 -2.838 +30X H24A H24A H H 0 -1.301 1.143 -3.263 +30X H24B H24B H H 0 -0.604 1.987 -2.114 +30X H25 H25 H H 0 -3.722 2.519 -1.691 +30X H25A H25A H H 0 -3.643 1.919 -0.227 +30X H25B H25B H H 0 -4.336 1.090 -1.389 +30X H1 H1 H H 0 -0.218 -2.571 -2.175 +30X H1A H1A H H 0 -1.237 -1.615 -2.922 +30X H1B H1B H H 0 -1.749 -2.563 -1.760 +30X H2 H2 H H 0 -0.110 -0.346 -1.587 +30X H4 H4 H H 0 -1.409 -2.596 0.858 +30X H4A H4A H H 0 -0.371 -2.254 1.975 +30X H11 H11 H H 0 3.725 -0.328 2.665 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +30X C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +30X C13 C(C[6a]C[6a]2)(N) +30X C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CF3){1|C<3>,1|H<1>,1|N<3>} +30X C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +30X C17 C(C[6a]C[6a]2)(F)3 +30X C24 C(NCC)(H)3 +30X C25 C(NCC)(H)3 +30X C1 C(CCHN)(H)3 +30X C2 C(NC[6a]C)(CH3)(CNO)(H) +30X N3 N(C[6a]C[6a]2)(CCCH)(CCHH) +30X C4 C(NC[6a]C)(CF3)(H)2 +30X C5 C(CHHN)(F)3 +30X F6 F(CCFF) +30X F7 F(CCFF) +30X F8 F(CCFF) +30X C9 C[6a](C[6a]C[6a]H)2(NCC){1|C<3>,1|C<4>,1|H<1>} +30X C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +30X C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +30X N14 N(CC[6a]) +30X F18 F(CC[6a]FF) +30X F19 F(CC[6a]FF) +30X F20 F(CC[6a]FF) +30X C21 C(CCHN)(NCC)(O) +30X O22 O(CCN) +30X N23 N(CH3)2(CCO) +30X H10 H(C[6a]C[6a]2) +30X H16 H(C[6a]C[6a]2) +30X H24 H(CHHN) +30X H24A H(CHHN) +30X H24B H(CHHN) +30X H25 H(CHHN) +30X H25A H(CHHN) +30X H25B H(CHHN) +30X H1 H(CCHH) +30X H1A H(CCHH) +30X H1B H(CCHH) +30X H2 H(CCCN) +30X H4 H(CCHN) +30X H4A H(CCHN) +30X H11 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -30X C10 C9 DOUBLE y 1.409 0.0111 1.409 0.0111 -30X C10 C11 SINGLE y 1.377 0.0100 1.377 0.0100 -30X C13 C12 SINGLE n 1.440 0.0102 1.440 0.0102 -30X C13 N14 TRIPLE n 1.149 0.0200 1.149 0.0200 -30X C15 C16 DOUBLE y 1.393 0.0100 1.393 0.0100 -30X C15 C17 SINGLE n 1.509 0.0138 1.509 0.0138 -30X C15 C12 SINGLE y 1.400 0.0153 1.400 0.0153 -30X C16 C9 SINGLE y 1.399 0.0100 1.399 0.0100 -30X C17 F18 SINGLE n 1.329 0.0183 1.329 0.0183 -30X C17 F20 SINGLE n 1.329 0.0183 1.329 0.0183 -30X C17 F19 SINGLE n 1.329 0.0183 1.329 0.0183 -30X C24 N23 SINGLE n 1.458 0.0101 1.458 0.0101 -30X C25 N23 SINGLE n 1.458 0.0101 1.458 0.0101 -30X C1 C2 SINGLE n 1.519 0.0151 1.519 0.0151 -30X C2 C21 SINGLE n 1.526 0.0116 1.526 0.0116 -30X C2 N3 SINGLE n 1.460 0.0148 1.460 0.0148 -30X N3 C4 SINGLE n 1.464 0.0145 1.464 0.0145 -30X N3 C9 SINGLE n 1.387 0.0137 1.387 0.0137 -30X C4 C5 SINGLE n 1.504 0.0172 1.504 0.0172 -30X C5 F6 SINGLE n 1.333 0.0100 1.333 0.0100 -30X C5 F7 SINGLE n 1.333 0.0100 1.333 0.0100 -30X C5 F8 SINGLE n 1.333 0.0100 1.333 0.0100 -30X C11 C12 DOUBLE y 1.392 0.0100 1.392 0.0100 -30X C21 N23 SINGLE n 1.334 0.0200 1.334 0.0200 -30X C21 O22 DOUBLE n 1.232 0.0100 1.232 0.0100 -30X C10 H10 SINGLE n 1.082 0.0130 0.941 0.0138 -30X C16 H16 SINGLE n 1.082 0.0130 0.942 0.0139 -30X C24 H24 SINGLE n 1.089 0.0100 0.971 0.0181 -30X C24 H24A SINGLE n 1.089 0.0100 0.971 0.0181 -30X C24 H24B SINGLE n 1.089 0.0100 0.971 0.0181 -30X C25 H25 SINGLE n 1.089 0.0100 0.971 0.0181 -30X C25 H25A SINGLE n 1.089 0.0100 0.971 0.0181 -30X C25 H25B SINGLE n 1.089 0.0100 0.971 0.0181 -30X C1 H1 SINGLE n 1.089 0.0100 0.972 0.0152 -30X C1 H1A SINGLE n 1.089 0.0100 0.972 0.0152 -30X C1 H1B SINGLE n 1.089 0.0100 0.972 0.0152 -30X C2 H2 SINGLE n 1.089 0.0100 0.990 0.0200 -30X C4 H4 SINGLE n 1.089 0.0100 0.979 0.0121 -30X C4 H4A SINGLE n 1.089 0.0100 0.979 0.0121 -30X C11 H11 SINGLE n 1.082 0.0130 0.936 0.0143 +30X C10 C9 DOUBLE y 1.405 0.0126 1.405 0.0126 +30X C10 C11 SINGLE y 1.381 0.0100 1.381 0.0100 +30X C13 C12 SINGLE n 1.442 0.0100 1.442 0.0100 +30X C13 N14 TRIPLE n 1.143 0.0104 1.143 0.0104 +30X C15 C16 DOUBLE y 1.381 0.0100 1.381 0.0100 +30X C15 C17 SINGLE n 1.502 0.0100 1.502 0.0100 +30X C15 C12 SINGLE y 1.401 0.0100 1.401 0.0100 +30X C16 C9 SINGLE y 1.403 0.0118 1.403 0.0118 +30X C17 F18 SINGLE n 1.323 0.0200 1.323 0.0200 +30X C17 F20 SINGLE n 1.323 0.0200 1.323 0.0200 +30X C17 F19 SINGLE n 1.323 0.0200 1.323 0.0200 +30X C24 N23 SINGLE n 1.450 0.0200 1.450 0.0200 +30X C25 N23 SINGLE n 1.450 0.0200 1.450 0.0200 +30X C1 C2 SINGLE n 1.524 0.0151 1.524 0.0151 +30X C2 C21 SINGLE n 1.535 0.0101 1.535 0.0101 +30X C2 N3 SINGLE n 1.459 0.0173 1.459 0.0173 +30X N3 C4 SINGLE n 1.467 0.0180 1.467 0.0180 +30X N3 C9 SINGLE n 1.377 0.0200 1.377 0.0200 +30X C4 C5 SINGLE n 1.506 0.0200 1.506 0.0200 +30X C5 F6 SINGLE n 1.333 0.0120 1.333 0.0120 +30X C5 F7 SINGLE n 1.333 0.0120 1.333 0.0120 +30X C5 F8 SINGLE n 1.333 0.0120 1.333 0.0120 +30X C11 C12 DOUBLE y 1.396 0.0100 1.396 0.0100 +30X C21 N23 SINGLE n 1.340 0.0119 1.340 0.0119 +30X C21 O22 DOUBLE n 1.227 0.0100 1.227 0.0100 +30X C10 H10 SINGLE n 1.085 0.0150 0.942 0.0140 +30X C16 H16 SINGLE n 1.085 0.0150 0.941 0.0133 +30X C24 H24 SINGLE n 1.092 0.0100 0.973 0.0189 +30X C24 H24A SINGLE n 1.092 0.0100 0.973 0.0189 +30X C24 H24B SINGLE n 1.092 0.0100 0.973 0.0189 +30X C25 H25 SINGLE n 1.092 0.0100 0.973 0.0189 +30X C25 H25A SINGLE n 1.092 0.0100 0.973 0.0189 +30X C25 H25B SINGLE n 1.092 0.0100 0.973 0.0189 +30X C1 H1 SINGLE n 1.092 0.0100 0.972 0.0164 +30X C1 H1A SINGLE n 1.092 0.0100 0.972 0.0164 +30X C1 H1B SINGLE n 1.092 0.0100 0.972 0.0164 +30X C2 H2 SINGLE n 1.092 0.0100 0.989 0.0195 +30X C4 H4 SINGLE n 1.092 0.0100 0.976 0.0136 +30X C4 H4A SINGLE n 1.092 0.0100 0.976 0.0136 +30X C11 H11 SINGLE n 1.085 0.0150 0.940 0.0176 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -118,76 +164,77 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -30X C9 C10 C11 121.303 1.50 -30X C9 C10 H10 119.112 1.50 -30X C11 C10 H10 119.584 1.50 -30X C12 C13 N14 177.968 1.50 -30X C16 C15 C17 119.886 1.50 -30X C16 C15 C12 118.869 1.50 -30X C17 C15 C12 121.246 1.50 -30X C15 C16 C9 120.845 1.50 -30X C15 C16 H16 119.325 1.50 -30X C9 C16 H16 119.830 1.50 -30X C15 C17 F18 112.758 1.50 -30X C15 C17 F20 112.758 1.50 -30X C15 C17 F19 112.758 1.50 -30X F18 C17 F20 105.974 1.50 -30X F18 C17 F19 105.974 1.50 -30X F20 C17 F19 105.974 1.50 -30X N23 C24 H24 109.484 1.50 -30X N23 C24 H24A 109.484 1.50 -30X N23 C24 H24B 109.484 1.50 -30X H24 C24 H24A 109.408 1.50 -30X H24 C24 H24B 109.408 1.50 -30X H24A C24 H24B 109.408 1.50 -30X N23 C25 H25 109.484 1.50 -30X N23 C25 H25A 109.484 1.50 -30X N23 C25 H25B 109.484 1.50 -30X H25 C25 H25A 109.408 1.50 -30X H25 C25 H25B 109.408 1.50 -30X H25A C25 H25B 109.408 1.50 -30X C2 C1 H1 109.475 1.50 -30X C2 C1 H1A 109.475 1.50 -30X C2 C1 H1B 109.475 1.50 -30X H1 C1 H1A 109.386 1.50 -30X H1 C1 H1B 109.386 1.50 -30X H1A C1 H1B 109.386 1.50 -30X C1 C2 C21 110.233 1.50 -30X C1 C2 N3 111.308 2.28 -30X C1 C2 H2 108.345 1.59 -30X C21 C2 N3 111.249 2.34 -30X C21 C2 H2 109.765 1.50 -30X N3 C2 H2 109.172 1.50 -30X C2 N3 C4 117.085 2.02 -30X C2 N3 C9 121.224 2.30 -30X C4 N3 C9 121.691 1.50 -30X N3 C4 C5 113.077 1.50 -30X N3 C4 H4 108.897 1.50 -30X N3 C4 H4A 108.897 1.50 -30X C5 C4 H4 109.325 1.50 -30X C5 C4 H4A 109.325 1.50 -30X H4 C4 H4A 107.790 1.50 -30X C4 C5 F6 111.983 1.50 -30X C4 C5 F7 111.983 1.50 -30X C4 C5 F8 111.983 1.50 -30X F6 C5 F7 106.759 1.50 -30X F6 C5 F8 106.759 1.50 -30X F7 C5 F8 106.759 1.50 -30X C10 C9 C16 118.597 1.50 -30X C10 C9 N3 120.701 1.50 -30X C16 C9 N3 120.701 1.50 -30X C10 C11 C12 120.249 1.50 -30X C10 C11 H11 119.669 1.50 -30X C12 C11 H11 120.082 1.50 -30X C13 C12 C15 120.045 1.54 -30X C13 C12 C11 119.817 1.50 -30X C15 C12 C11 120.138 1.50 -30X C2 C21 N23 117.688 1.50 -30X C2 C21 O22 120.371 1.50 -30X N23 C21 O22 121.941 2.26 -30X C24 N23 C25 117.097 3.00 -30X C24 N23 C21 121.452 3.00 -30X C25 N23 C21 121.452 3.00 +30X C9 C10 C11 121.506 1.50 +30X C9 C10 H10 119.002 1.50 +30X C11 C10 H10 119.492 1.50 +30X C12 C13 N14 180.000 3.00 +30X C16 C15 C17 120.151 1.50 +30X C16 C15 C12 118.680 1.50 +30X C17 C15 C12 121.170 1.50 +30X C15 C16 C9 120.914 1.50 +30X C15 C16 H16 119.720 1.50 +30X C9 C16 H16 119.367 1.50 +30X C15 C17 F18 112.688 1.50 +30X C15 C17 F20 112.688 1.50 +30X C15 C17 F19 112.688 1.50 +30X F18 C17 F20 105.767 3.00 +30X F18 C17 F19 105.767 3.00 +30X F20 C17 F19 105.767 3.00 +30X N23 C24 H24 109.501 1.50 +30X N23 C24 H24A 109.501 1.50 +30X N23 C24 H24B 109.501 1.50 +30X H24 C24 H24A 109.430 1.62 +30X H24 C24 H24B 109.430 1.62 +30X H24A C24 H24B 109.430 1.62 +30X N23 C25 H25 109.501 1.50 +30X N23 C25 H25A 109.501 1.50 +30X N23 C25 H25B 109.501 1.50 +30X H25 C25 H25A 109.430 1.62 +30X H25 C25 H25B 109.430 1.62 +30X H25A C25 H25B 109.430 1.62 +30X C2 C1 H1 110.052 3.00 +30X C2 C1 H1A 110.052 3.00 +30X C2 C1 H1B 110.052 3.00 +30X H1 C1 H1A 109.365 1.60 +30X H1 C1 H1B 109.365 1.60 +30X H1A C1 H1B 109.365 1.60 +30X C1 C2 C21 110.420 3.00 +30X C1 C2 N3 111.258 3.00 +30X C1 C2 H2 108.002 3.00 +30X C21 C2 N3 111.097 3.00 +30X C21 C2 H2 108.120 3.00 +30X N3 C2 H2 109.162 1.50 +30X C2 N3 C4 117.332 3.00 +30X C2 N3 C9 120.818 3.00 +30X C4 N3 C9 121.850 1.71 +30X N3 C4 C5 112.940 3.00 +30X N3 C4 H4 108.965 1.50 +30X N3 C4 H4A 108.965 1.50 +30X C5 C4 H4 109.313 1.50 +30X C5 C4 H4A 109.313 1.50 +30X H4 C4 H4A 107.861 1.50 +30X C4 C5 F6 112.207 1.50 +30X C4 C5 F7 112.207 1.50 +30X C4 C5 F8 112.207 1.50 +30X F6 C5 F7 106.653 1.50 +30X F6 C5 F8 106.653 1.50 +30X F7 C5 F8 106.653 1.50 +30X C10 C9 C16 118.685 1.88 +30X C10 C9 N3 120.594 3.00 +30X C16 C9 N3 120.721 1.50 +30X C10 C11 C12 120.583 1.50 +30X C10 C11 H11 119.480 1.50 +30X C12 C11 H11 119.937 1.50 +30X C13 C12 C15 121.217 1.50 +30X C13 C12 C11 119.150 1.68 +30X C15 C12 C11 119.633 1.50 +30X C2 C21 N23 118.467 1.50 +30X C2 C21 O22 119.779 1.50 +30X N23 C21 O22 121.754 1.50 +30X C24 N23 C25 116.733 3.00 +30X C24 N23 C21 121.634 3.00 +30X C25 N23 C21 121.634 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -198,23 +245,23 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -30X const_sp2_sp2_2 C11 C10 C9 N3 180.000 5.0 2 -30X const_21 C9 C10 C11 C12 0.000 10.0 2 -30X sp3_sp3_10 N3 C4 C5 F6 180.000 10.0 3 -30X const_18 C10 C11 C12 C13 180.000 10.0 2 -30X other_tor_1 N14 C13 C12 C15 90.000 10.0 1 -30X sp2_sp2_5 C2 C21 N23 C24 180.000 5.0 2 -30X const_16 C13 C12 C15 C17 0.000 10.0 2 -30X const_11 C17 C15 C16 C9 180.000 10.0 2 -30X sp2_sp3_1 C16 C15 C17 F18 150.000 10.0 6 -30X const_sp2_sp2_6 C15 C16 C9 N3 180.000 5.0 2 -30X sp2_sp3_7 C25 N23 C24 H24 0.000 10.0 6 -30X sp2_sp3_13 C24 N23 C25 H25 0.000 10.0 6 -30X sp3_sp3_1 H1 C1 C2 C21 180.000 10.0 3 -30X sp2_sp3_19 N23 C21 C2 C1 0.000 10.0 6 -30X sp2_sp3_25 C4 N3 C2 C1 0.000 10.0 6 -30X sp2_sp3_32 C2 N3 C4 C5 120.000 10.0 6 -30X sp2_sp2_1 C10 C9 N3 C2 180.000 5.0 2 +30X const_0 C11 C10 C9 N3 180.000 0.0 1 +30X const_1 C9 C10 C11 C12 0.000 0.0 1 +30X sp3_sp3_1 N3 C4 C5 F6 180.000 10.0 3 +30X const_2 C10 C11 C12 C13 180.000 0.0 1 +30X sp2_sp2_1 C2 C21 N23 C24 180.000 5.0 2 +30X const_3 C13 C12 C15 C17 0.000 0.0 1 +30X const_4 C17 C15 C16 C9 180.000 0.0 1 +30X sp2_sp3_1 C16 C15 C17 F18 150.000 20.0 6 +30X const_5 C15 C16 C9 N3 180.000 0.0 1 +30X sp2_sp3_2 C25 N23 C24 H24 0.000 20.0 6 +30X sp2_sp3_3 C24 N23 C25 H25 0.000 20.0 6 +30X sp3_sp3_2 H1 C1 C2 C21 180.000 10.0 3 +30X sp2_sp3_4 N23 C21 C2 C1 0.000 20.0 6 +30X sp2_sp3_5 C4 N3 C2 C1 0.000 20.0 6 +30X sp2_sp3_6 C2 N3 C4 C5 120.000 20.0 6 +30X sp2_sp2_2 C10 C9 N3 C2 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -223,57 +270,72 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -30X chir_1 C17 F18 F20 F19 both -30X chir_2 C2 N3 C21 C1 positive -30X chir_3 C5 F6 F7 F8 both +30X chir_1 C2 N3 C21 C1 positive +30X chir_2 C17 F18 F20 F19 both +30X chir_3 C5 F6 F7 F8 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -30X plan-1 C10 0.020 -30X plan-1 C11 0.020 -30X plan-1 C12 0.020 -30X plan-1 C13 0.020 -30X plan-1 C15 0.020 -30X plan-1 C16 0.020 -30X plan-1 C17 0.020 -30X plan-1 C9 0.020 -30X plan-1 H10 0.020 -30X plan-1 H11 0.020 -30X plan-1 H16 0.020 -30X plan-1 N3 0.020 -30X plan-2 C2 0.020 -30X plan-2 C4 0.020 -30X plan-2 C9 0.020 -30X plan-2 N3 0.020 -30X plan-3 C2 0.020 -30X plan-3 C21 0.020 -30X plan-3 N23 0.020 -30X plan-3 O22 0.020 -30X plan-4 C21 0.020 -30X plan-4 C24 0.020 -30X plan-4 C25 0.020 -30X plan-4 N23 0.020 +30X plan-1 C10 0.020 +30X plan-1 C11 0.020 +30X plan-1 C12 0.020 +30X plan-1 C13 0.020 +30X plan-1 C15 0.020 +30X plan-1 C16 0.020 +30X plan-1 C17 0.020 +30X plan-1 C9 0.020 +30X plan-1 H10 0.020 +30X plan-1 H11 0.020 +30X plan-1 H16 0.020 +30X plan-1 N3 0.020 +30X plan-2 C2 0.020 +30X plan-2 C4 0.020 +30X plan-2 C9 0.020 +30X plan-2 N3 0.020 +30X plan-3 C2 0.020 +30X plan-3 C21 0.020 +30X plan-3 N23 0.020 +30X plan-3 O22 0.020 +30X plan-4 C21 0.020 +30X plan-4 C24 0.020 +30X plan-4 C25 0.020 +30X plan-4 N23 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +30X ring-1 C10 YES +30X ring-1 C15 YES +30X ring-1 C16 YES +30X ring-1 C9 YES +30X ring-1 C11 YES +30X ring-1 C12 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -30X SMILES ACDLabs 10.04 O=C(N(C)C)C(N(c1cc(c(C#N)cc1)C(F)(F)F)CC(F)(F)F)C -30X SMILES_CANONICAL CACTVS 3.341 C[C@H](N(CC(F)(F)F)c1ccc(C#N)c(c1)C(F)(F)F)C(=O)N(C)C -30X SMILES CACTVS 3.341 C[CH](N(CC(F)(F)F)c1ccc(C#N)c(c1)C(F)(F)F)C(=O)N(C)C -30X SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](C(=O)N(C)C)[N@@](CC(F)(F)F)c1ccc(c(c1)C(F)(F)F)C#N -30X SMILES "OpenEye OEToolkits" 1.5.0 CC(C(=O)N(C)C)N(CC(F)(F)F)c1ccc(c(c1)C(F)(F)F)C#N -30X InChI InChI 1.03 InChI=1S/C15H15F6N3O/c1-9(13(25)23(2)3)24(8-14(16,17)18)11-5-4-10(7-22)12(6-11)15(19,20)21/h4-6,9H,8H2,1-3H3/t9-/m0/s1 -30X InChIKey InChI 1.03 BEFAEFLFXOZVJY-VIFPVBQESA-N +30X SMILES ACDLabs 10.04 "O=C(N(C)C)C(N(c1cc(c(C#N)cc1)C(F)(F)F)CC(F)(F)F)C" +30X SMILES_CANONICAL CACTVS 3.341 "C[C@H](N(CC(F)(F)F)c1ccc(C#N)c(c1)C(F)(F)F)C(=O)N(C)C" +30X SMILES CACTVS 3.341 "C[CH](N(CC(F)(F)F)c1ccc(C#N)c(c1)C(F)(F)F)C(=O)N(C)C" +30X SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](C(=O)N(C)C)[N@@](CC(F)(F)F)c1ccc(c(c1)C(F)(F)F)C#N" +30X SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(=O)N(C)C)N(CC(F)(F)F)c1ccc(c(c1)C(F)(F)F)C#N" +30X InChI InChI 1.03 "InChI=1S/C15H15F6N3O/c1-9(13(25)23(2)3)24(8-14(16,17)18)11-5-4-10(7-22)12(6-11)15(19,20)21/h4-6,9H,8H2,1-3H3/t9-/m0/s1" +30X InChIKey InChI 1.03 BEFAEFLFXOZVJY-VIFPVBQESA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -30X acedrg 243 "dictionary generator" -30X acedrg_database 11 "data source" -30X rdkit 2017.03.2 "Chemoinformatics tool" -30X refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +30X acedrg 326 "dictionary generator" +30X acedrg_database 12 "data source" +30X rdkit 2023.03.3 "Chemoinformatics tool" +30X servalcat 0.4.120 'optimization tool' diff --git a/3/328.cif b/3/328.cif index d373ab546..e35a32562 100644 --- a/3/328.cif +++ b/3/328.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,121 +7,173 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -328 328 4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile NON-POLYMER 45 25 . -# +328 328 "4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile" NON-POLYMER 45 25 . + data_comp_328 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -328 C1 C CR16 0 121.535 116.431 40.444 -328 C2 C CR16 0 120.619 115.971 41.381 -328 C3 C CR6 0 120.284 114.622 41.414 -328 C7 C CSP 0 119.333 114.140 42.383 -328 C9 C CH3 0 126.832 111.445 32.060 -328 C10 C CH2 0 124.188 115.640 36.347 -328 C12 C CH2 0 121.785 115.421 36.498 -328 C13 C CH2 0 121.831 114.034 35.864 -328 C14 C CH1 0 123.070 113.850 35.001 -328 C15 C CH2 0 124.322 114.236 35.772 -328 C16 C C 0 123.118 116.059 38.530 -328 C19 C CR6 0 125.545 113.382 31.387 -328 C20 C CR16 0 125.627 114.514 30.585 -328 C21 C CR16 0 124.816 115.602 30.885 -328 C24 C CR16 0 124.649 113.364 32.452 -328 N25 N NSP 0 118.615 113.755 43.193 -328 C6 C CR6 0 122.113 115.556 39.529 -328 C5 C CR16 0 121.779 114.206 39.581 -328 C4 C CR16 0 120.865 113.739 40.511 -328 N17 N NH1 0 122.954 114.573 33.737 -328 N11 N NR6 0 123.023 115.700 37.235 -328 O8 O O 0 124.075 116.698 38.963 -328 O18 O O2 0 126.356 112.328 31.045 -328 C23 C CR6 0 123.857 114.510 32.701 -328 N22 N NRD6 0 123.948 115.614 31.916 -328 H1 H H 0 121.759 117.345 40.424 -328 H2 H H 0 120.228 116.573 41.989 -328 H9 H H 0 126.108 110.867 32.350 -328 H9A H H 0 127.158 111.961 32.816 -328 H9B H H 0 127.555 110.904 31.703 -328 H10 H H 0 125.009 115.870 36.833 -328 H10A H H 0 124.076 116.284 35.614 -328 H12 H H 0 121.009 115.479 37.096 -328 H12A H H 0 121.670 116.094 35.792 -328 H13 H H 0 121.028 113.903 35.308 -328 H13A H H 0 121.824 113.350 36.572 -328 H14 H H 0 123.137 112.888 34.798 -328 H15 H H 0 125.107 114.194 35.179 -328 H15A H H 0 124.461 113.594 36.506 -328 H20 H H 0 126.221 114.546 29.858 -328 H21 H H 0 124.877 116.373 30.344 -328 H24 H H 0 124.581 112.600 32.999 -328 H5 H H 0 122.169 113.605 38.971 -328 H4 H H 0 120.641 112.826 40.529 -328 HN17 H H 0 122.255 115.086 33.622 +328 C1 C1 C CR16 0 -3.327 -1.509 2.090 +328 C2 C2 C CR16 0 -3.698 -2.271 3.177 +328 C3 C3 C CR6 0 -4.275 -3.516 2.984 +328 C7 C7 C CSP 0 -4.657 -4.319 4.116 +328 C9 C9 C CH3 0 6.893 1.322 -0.968 +328 C10 C10 C CH2 0 -2.249 0.998 -1.193 +328 C12 C12 C CH2 0 -0.825 -0.463 0.178 +328 C13 C13 C CH2 0 0.272 -0.449 -0.885 +328 C14 C14 C CH1 0 0.226 0.818 -1.742 +328 C15 C15 C CH2 0 -1.185 1.062 -2.290 +328 C16 C16 C C 0 -3.154 -1.174 -0.449 +328 C19 C19 C CR6 0 4.531 1.953 -0.761 +328 C20 C20 C CR16 0 4.671 3.111 0.012 +328 C21 C21 C CR16 0 3.520 3.785 0.372 +328 C24 C24 C CR16 0 3.249 1.551 -1.114 +328 N25 N25 N NSP 0 -4.959 -4.959 5.014 +328 C6 C6 C CR6 0 -3.549 -1.953 0.788 +328 C5 C5 C CR16 0 -4.116 -3.213 0.614 +328 C4 C4 C CR16 0 -4.485 -3.986 1.697 +328 N17 N17 N NH1 0 0.797 1.957 -1.017 +328 N11 N11 N NH0 0 -2.159 -0.255 -0.419 +328 O8 O8 O O 0 -3.812 -1.372 -1.475 +328 O18 O18 O O 0 5.505 1.107 -1.244 +328 C23 C23 C CR6 0 2.131 2.304 -0.703 +328 N22 N22 N N20 0 2.280 3.406 0.035 +328 H1 H1 H H 0 -2.947 -0.661 2.235 +328 H2 H2 H H 0 -3.553 -1.945 4.050 +328 H9 H9 H H 0 7.166 2.184 -1.323 +328 H9A H9A H H 0 7.417 0.620 -1.387 +328 H9B H9B H H 0 7.040 1.305 -0.008 +328 H10 H10 H H 0 -3.138 1.082 -1.605 +328 H10A H10A H H 0 -2.132 1.764 -0.584 +328 H12 H12 H H 0 -0.646 0.241 0.844 +328 H12A H12A H H 0 -0.800 -1.329 0.644 +328 H13 H13 H H 0 0.171 -1.238 -1.468 +328 H13A H13A H H 0 1.152 -0.509 -0.445 +328 H14 H14 H H 0 0.799 0.644 -2.527 +328 H15 H15 H H 0 -1.214 1.948 -2.722 +328 H15A H15A H H 0 -1.386 0.385 -2.978 +328 H20 H20 H H 0 5.513 3.432 0.281 +328 H21 H21 H H 0 3.610 4.565 0.890 +328 H24 H24 H H 0 3.134 0.775 -1.631 +328 H5 H5 H H 0 -4.263 -3.544 -0.254 +328 H4 H4 H H 0 -4.877 -4.832 1.558 +328 HN17 HN17 H H 0 0.212 2.531 -0.719 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +328 C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +328 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +328 C3 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +328 C7 C(C[6a]C[6a]2)(N) +328 C9 C(OC[6a])(H)3 +328 C10 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +328 C12 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +328 C13 C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +328 C14 C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|N<3>,4|H<1>} +328 C15 C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +328 C16 C(C[6a]C[6a]2)(N[6]C[6]2)(O) +328 C19 C[6a](C[6a]C[6a]H)2(OC){1|H<1>,1|N<2>,1|N<3>} +328 C20 C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +328 C21 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|N<3>,1|O<2>} +328 C24 C[6a](C[6a]C[6a]O)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>} +328 N25 N(CC[6a]) +328 C6 C[6a](C[6a]C[6a]H)2(CN[6]O){1|C<3>,2|H<1>} +328 C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +328 C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +328 N17 N(C[6a]C[6a]N[6a])(C[6]C[6]2H)(H) +328 N11 N[6](C[6]C[6]HH)2(CC[6a]O){1|C<4>,4|H<1>} +328 O8 O(CC[6a]N[6]) +328 O18 O(C[6a]C[6a]2)(CH3) +328 C23 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[6]H){1|C<3>,1|H<1>,1|O<2>} +328 N22 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,2|H<1>} +328 H1 H(C[6a]C[6a]2) +328 H2 H(C[6a]C[6a]2) +328 H9 H(CHHO) +328 H9A H(CHHO) +328 H9B H(CHHO) +328 H10 H(C[6]C[6]N[6]H) +328 H10A H(C[6]C[6]N[6]H) +328 H12 H(C[6]C[6]N[6]H) +328 H12A H(C[6]C[6]N[6]H) +328 H13 H(C[6]C[6]2H) +328 H13A H(C[6]C[6]2H) +328 H14 H(C[6]C[6]2N) +328 H15 H(C[6]C[6]2H) +328 H15A H(C[6]C[6]2H) +328 H20 H(C[6a]C[6a]2) +328 H21 H(C[6a]C[6a]N[6a]) +328 H24 H(C[6a]C[6a]2) +328 H5 H(C[6a]C[6a]2) +328 H4 H(C[6a]C[6a]2) +328 HN17 H(NC[6a]C[6]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -328 C1 C2 DOUBLE y 1.383 0.0120 1.383 0.0120 -328 C1 C6 SINGLE y 1.388 0.0100 1.388 0.0100 -328 C2 C3 SINGLE y 1.386 0.0109 1.386 0.0109 -328 C3 C7 SINGLE n 1.441 0.0112 1.441 0.0112 -328 C3 C4 DOUBLE y 1.386 0.0109 1.386 0.0109 -328 C7 N25 TRIPLE n 1.149 0.0200 1.149 0.0200 -328 C9 O18 SINGLE n 1.424 0.0117 1.424 0.0117 -328 C10 C15 SINGLE n 1.522 0.0100 1.522 0.0100 -328 C10 N11 SINGLE n 1.462 0.0100 1.462 0.0100 -328 C12 C13 SINGLE n 1.522 0.0100 1.522 0.0100 -328 C12 N11 SINGLE n 1.462 0.0100 1.462 0.0100 -328 C13 C14 SINGLE n 1.517 0.0100 1.517 0.0100 -328 C14 C15 SINGLE n 1.517 0.0100 1.517 0.0100 -328 C14 N17 SINGLE n 1.457 0.0100 1.457 0.0100 -328 C16 C6 SINGLE n 1.502 0.0100 1.502 0.0100 -328 C16 N11 SINGLE n 1.337 0.0104 1.337 0.0104 -328 C16 O8 DOUBLE n 1.228 0.0115 1.228 0.0115 -328 C19 C20 DOUBLE y 1.383 0.0146 1.383 0.0146 -328 C19 C24 SINGLE y 1.386 0.0102 1.386 0.0102 -328 C19 O18 SINGLE n 1.369 0.0100 1.369 0.0100 -328 C20 C21 SINGLE y 1.382 0.0143 1.382 0.0143 -328 C21 N22 DOUBLE y 1.343 0.0100 1.343 0.0100 -328 C24 C23 DOUBLE y 1.397 0.0192 1.397 0.0192 -328 C6 C5 DOUBLE y 1.388 0.0100 1.388 0.0100 -328 C5 C4 SINGLE y 1.381 0.0100 1.381 0.0100 -328 N17 C23 SINGLE n 1.358 0.0185 1.358 0.0185 -328 C23 N22 SINGLE y 1.343 0.0176 1.343 0.0176 -328 C1 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -328 C2 H2 SINGLE n 1.082 0.0130 0.941 0.0168 -328 C9 H9 SINGLE n 1.089 0.0100 0.971 0.0157 -328 C9 H9A SINGLE n 1.089 0.0100 0.971 0.0157 -328 C9 H9B SINGLE n 1.089 0.0100 0.971 0.0157 -328 C10 H10 SINGLE n 1.089 0.0100 0.982 0.0134 -328 C10 H10A SINGLE n 1.089 0.0100 0.982 0.0134 -328 C12 H12 SINGLE n 1.089 0.0100 0.982 0.0134 -328 C12 H12A SINGLE n 1.089 0.0100 0.982 0.0134 -328 C13 H13 SINGLE n 1.089 0.0100 0.985 0.0100 -328 C13 H13A SINGLE n 1.089 0.0100 0.985 0.0100 -328 C14 H14 SINGLE n 1.089 0.0100 0.985 0.0100 -328 C15 H15 SINGLE n 1.089 0.0100 0.985 0.0100 -328 C15 H15A SINGLE n 1.089 0.0100 0.985 0.0100 -328 C20 H20 SINGLE n 1.082 0.0130 0.939 0.0138 -328 C21 H21 SINGLE n 1.082 0.0130 0.944 0.0200 -328 C24 H24 SINGLE n 1.082 0.0130 0.943 0.0168 -328 C5 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -328 C4 H4 SINGLE n 1.082 0.0130 0.941 0.0168 -328 N17 HN17 SINGLE n 1.016 0.0100 0.873 0.0200 +328 C1 C2 DOUBLE y 1.378 0.0100 1.378 0.0100 +328 C1 C6 SINGLE y 1.388 0.0100 1.388 0.0100 +328 C2 C3 SINGLE y 1.388 0.0115 1.388 0.0115 +328 C3 C7 SINGLE n 1.440 0.0107 1.440 0.0107 +328 C3 C4 DOUBLE y 1.388 0.0115 1.388 0.0115 +328 C7 N25 TRIPLE n 1.143 0.0104 1.143 0.0104 +328 C9 O18 SINGLE n 1.424 0.0142 1.424 0.0142 +328 C10 C15 SINGLE n 1.522 0.0100 1.522 0.0100 +328 C10 N11 SINGLE n 1.463 0.0100 1.463 0.0100 +328 C12 C13 SINGLE n 1.522 0.0100 1.522 0.0100 +328 C12 N11 SINGLE n 1.463 0.0100 1.463 0.0100 +328 C13 C14 SINGLE n 1.519 0.0124 1.519 0.0124 +328 C14 C15 SINGLE n 1.519 0.0124 1.519 0.0124 +328 C14 N17 SINGLE n 1.456 0.0100 1.456 0.0100 +328 C16 C6 SINGLE n 1.501 0.0103 1.501 0.0103 +328 C16 N11 SINGLE n 1.341 0.0102 1.341 0.0102 +328 C16 O8 DOUBLE n 1.231 0.0100 1.231 0.0100 +328 C19 C20 DOUBLE y 1.394 0.0100 1.394 0.0100 +328 C19 C24 SINGLE y 1.386 0.0104 1.386 0.0104 +328 C19 O18 SINGLE n 1.369 0.0100 1.369 0.0100 +328 C20 C21 SINGLE y 1.385 0.0113 1.385 0.0113 +328 C21 N22 DOUBLE y 1.342 0.0105 1.342 0.0105 +328 C24 C23 DOUBLE y 1.403 0.0100 1.403 0.0100 +328 C6 C5 DOUBLE y 1.388 0.0100 1.388 0.0100 +328 C5 C4 SINGLE y 1.381 0.0100 1.381 0.0100 +328 N17 C23 SINGLE n 1.378 0.0200 1.378 0.0200 +328 C23 N22 SINGLE y 1.334 0.0100 1.334 0.0100 +328 C1 H1 SINGLE n 1.085 0.0150 0.942 0.0169 +328 C2 H2 SINGLE n 1.085 0.0150 0.943 0.0163 +328 C9 H9 SINGLE n 1.092 0.0100 0.971 0.0159 +328 C9 H9A SINGLE n 1.092 0.0100 0.971 0.0159 +328 C9 H9B SINGLE n 1.092 0.0100 0.971 0.0159 +328 C10 H10 SINGLE n 1.092 0.0100 0.984 0.0100 +328 C10 H10A SINGLE n 1.092 0.0100 0.984 0.0100 +328 C12 H12 SINGLE n 1.092 0.0100 0.984 0.0100 +328 C12 H12A SINGLE n 1.092 0.0100 0.984 0.0100 +328 C13 H13 SINGLE n 1.092 0.0100 0.986 0.0100 +328 C13 H13A SINGLE n 1.092 0.0100 0.986 0.0100 +328 C14 H14 SINGLE n 1.092 0.0100 0.987 0.0100 +328 C15 H15 SINGLE n 1.092 0.0100 0.986 0.0100 +328 C15 H15A SINGLE n 1.092 0.0100 0.986 0.0100 +328 C20 H20 SINGLE n 1.085 0.0150 0.941 0.0125 +328 C21 H21 SINGLE n 1.085 0.0150 0.940 0.0119 +328 C24 H24 SINGLE n 1.085 0.0150 0.940 0.0101 +328 C5 H5 SINGLE n 1.085 0.0150 0.942 0.0169 +328 C4 H4 SINGLE n 1.085 0.0150 0.943 0.0163 +328 N17 HN17 SINGLE n 1.013 0.0120 0.869 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -130,87 +181,88 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -328 C2 C1 C6 120.540 1.50 -328 C2 C1 H1 119.625 1.50 -328 C6 C1 H1 119.835 1.50 -328 C1 C2 C3 119.778 1.50 -328 C1 C2 H2 119.848 1.50 -328 C3 C2 H2 120.374 1.50 -328 C2 C3 C7 119.976 1.50 -328 C2 C3 C4 120.047 1.50 -328 C7 C3 C4 119.981 1.50 -328 C3 C7 N25 177.968 1.50 -328 O18 C9 H9 109.428 1.50 -328 O18 C9 H9A 109.428 1.50 -328 O18 C9 H9B 109.428 1.50 -328 H9 C9 H9A 109.509 1.50 -328 H9 C9 H9B 109.509 1.50 -328 H9A C9 H9B 109.509 1.50 -328 C15 C10 N11 110.373 1.50 -328 C15 C10 H10 109.494 1.50 -328 C15 C10 H10A 109.494 1.50 -328 N11 C10 H10 109.572 1.50 -328 N11 C10 H10A 109.572 1.50 -328 H10 C10 H10A 108.159 1.50 -328 C13 C12 N11 110.373 1.50 -328 C13 C12 H12 109.494 1.50 -328 C13 C12 H12A 109.494 1.50 -328 N11 C12 H12 109.572 1.50 -328 N11 C12 H12A 109.572 1.50 -328 H12 C12 H12A 108.159 1.50 -328 C12 C13 C14 110.795 1.50 -328 C12 C13 H13 109.507 1.50 -328 C12 C13 H13A 109.507 1.50 -328 C14 C13 H13 109.341 1.50 -328 C14 C13 H13A 109.341 1.50 -328 H13 C13 H13A 108.048 1.50 -328 C13 C14 C15 110.769 1.50 -328 C13 C14 N17 111.209 2.04 -328 C13 C14 H14 107.655 1.50 -328 C15 C14 N17 111.209 2.04 -328 C15 C14 H14 107.655 1.50 -328 N17 C14 H14 108.206 1.50 -328 C10 C15 C14 110.795 1.50 -328 C10 C15 H15 109.507 1.50 -328 C10 C15 H15A 109.507 1.50 -328 C14 C15 H15 109.341 1.50 -328 C14 C15 H15A 109.341 1.50 -328 H15 C15 H15A 108.048 1.50 -328 C6 C16 N11 118.597 1.50 -328 C6 C16 O8 119.218 1.50 -328 N11 C16 O8 122.185 1.50 -328 C20 C19 C24 120.159 1.50 -328 C20 C19 O18 119.982 3.00 -328 C24 C19 O18 119.859 3.00 -328 C19 C20 C21 118.349 1.50 -328 C19 C20 H20 120.913 1.50 -328 C21 C20 H20 120.738 1.50 -328 C20 C21 N22 122.783 1.50 -328 C20 C21 H21 118.742 1.50 -328 N22 C21 H21 118.475 1.50 -328 C19 C24 C23 119.166 1.50 -328 C19 C24 H24 119.957 1.50 -328 C23 C24 H24 120.877 1.50 -328 C1 C6 C16 120.341 1.91 -328 C1 C6 C5 119.317 1.50 -328 C16 C6 C5 120.341 1.91 -328 C6 C5 C4 120.540 1.50 -328 C6 C5 H5 119.835 1.50 -328 C4 C5 H5 119.625 1.50 -328 C3 C4 C5 119.778 1.50 -328 C3 C4 H4 120.374 1.50 -328 C5 C4 H4 119.848 1.50 -328 C14 N17 C23 123.093 2.33 -328 C14 N17 HN17 118.683 1.57 -328 C23 N17 HN17 118.224 1.89 -328 C10 N11 C12 113.445 1.50 -328 C10 N11 C16 123.277 2.85 -328 C12 N11 C16 123.277 2.85 -328 C9 O18 C19 117.529 1.50 -328 C24 C23 N17 121.184 2.22 -328 C24 C23 N22 121.994 1.50 -328 N17 C23 N22 116.822 1.50 -328 C21 N22 C23 117.549 1.50 +328 C2 C1 C6 120.566 1.50 +328 C2 C1 H1 119.626 1.50 +328 C6 C1 H1 119.808 1.50 +328 C1 C2 C3 119.745 1.50 +328 C1 C2 H2 119.889 1.50 +328 C3 C2 H2 120.366 1.50 +328 C2 C3 C7 119.966 1.50 +328 C2 C3 C4 120.069 1.50 +328 C7 C3 C4 119.966 1.50 +328 C3 C7 N25 180.000 3.00 +328 O18 C9 H9 109.437 1.50 +328 O18 C9 H9A 109.437 1.50 +328 O18 C9 H9B 109.437 1.50 +328 H9 C9 H9A 109.501 1.55 +328 H9 C9 H9B 109.501 1.55 +328 H9A C9 H9B 109.501 1.55 +328 C15 C10 N11 110.432 1.50 +328 C15 C10 H10 109.461 1.50 +328 C15 C10 H10A 109.461 1.50 +328 N11 C10 H10 109.413 2.17 +328 N11 C10 H10A 109.413 2.17 +328 H10 C10 H10A 108.220 1.50 +328 C13 C12 N11 110.432 1.50 +328 C13 C12 H12 109.461 1.50 +328 C13 C12 H12A 109.461 1.50 +328 N11 C12 H12 109.413 2.17 +328 N11 C12 H12A 109.413 2.17 +328 H12 C12 H12A 108.220 1.50 +328 C12 C13 C14 110.411 1.50 +328 C12 C13 H13 109.588 1.50 +328 C12 C13 H13A 109.588 1.50 +328 C14 C13 H13 109.327 1.50 +328 C14 C13 H13A 109.327 1.50 +328 H13 C13 H13A 108.077 1.50 +328 C13 C14 C15 110.630 1.50 +328 C13 C14 N17 110.857 3.00 +328 C13 C14 H14 107.760 1.78 +328 C15 C14 N17 110.857 3.00 +328 C15 C14 H14 107.760 1.78 +328 N17 C14 H14 108.648 1.50 +328 C10 C15 C14 110.411 1.50 +328 C10 C15 H15 109.588 1.50 +328 C10 C15 H15A 109.588 1.50 +328 C14 C15 H15 109.327 1.50 +328 C14 C15 H15A 109.327 1.50 +328 H15 C15 H15A 108.077 1.50 +328 C6 C16 N11 118.176 1.50 +328 C6 C16 O8 119.486 2.03 +328 N11 C16 O8 122.338 1.50 +328 C20 C19 C24 118.804 1.50 +328 C20 C19 O18 119.929 3.00 +328 C24 C19 O18 121.267 3.00 +328 C19 C20 C21 117.914 1.50 +328 C19 C20 H20 121.244 1.50 +328 C21 C20 H20 120.842 1.50 +328 C20 C21 N22 124.841 1.50 +328 C20 C21 H21 117.765 1.50 +328 N22 C21 H21 117.394 1.50 +328 C19 C24 C23 118.982 1.50 +328 C19 C24 H24 120.542 1.50 +328 C23 C24 H24 120.476 1.50 +328 C1 C6 C16 120.346 3.00 +328 C1 C6 C5 119.308 1.50 +328 C16 C6 C5 120.346 3.00 +328 C6 C5 C4 120.566 1.50 +328 C6 C5 H5 119.808 1.50 +328 C4 C5 H5 119.626 1.50 +328 C3 C4 C5 119.745 1.50 +328 C3 C4 H4 120.366 1.50 +328 C5 C4 H4 119.889 1.50 +328 C14 N17 C23 124.744 2.63 +328 C14 N17 HN17 116.733 3.00 +328 C23 N17 HN17 118.523 3.00 +328 C10 N11 C12 113.558 1.50 +328 C10 N11 C16 123.221 3.00 +328 C12 N11 C16 123.221 3.00 +328 C9 O18 C19 117.513 1.50 +328 C24 C23 N17 120.671 2.03 +328 C24 C23 N22 121.805 1.50 +328 N17 C23 N22 117.524 1.50 +328 C21 N22 C23 117.654 2.11 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -221,31 +273,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -328 const_17 C6 C1 C2 C3 0.000 10.0 2 -328 const_38 C2 C1 C6 C16 180.000 10.0 2 -328 sp2_sp2_3 O8 C16 C6 C1 0.000 5.0 2 -328 sp2_sp2_7 O8 C16 N11 C10 0.000 5.0 2 -328 const_sp2_sp2_3 O18 C19 C20 C21 180.000 5.0 2 -328 const_43 O18 C19 C24 C23 180.000 10.0 2 -328 sp2_sp2_9 C20 C19 O18 C9 180.000 5.0 2 -328 const_sp2_sp2_5 C19 C20 C21 N22 0.000 5.0 2 -328 const_sp2_sp2_9 C20 C21 N22 C23 0.000 5.0 2 -328 const_15 N17 C23 C24 C19 180.000 10.0 2 -328 const_34 C4 C5 C6 C16 180.000 10.0 2 -328 const_29 C3 C4 C5 C6 0.000 10.0 2 -328 sp2_sp2_11 C24 C23 N17 C14 180.000 5.0 2 -328 const_22 C1 C2 C3 C7 180.000 10.0 2 -328 const_12 N17 C23 N22 C21 180.000 10.0 2 -328 const_27 C7 C3 C4 C5 180.000 10.0 2 -328 other_tor_1 N25 C7 C3 C2 90.000 10.0 1 -328 sp3_sp3_38 H9 C9 O18 C19 -60.000 10.0 3 -328 sp2_sp3_10 C16 N11 C10 C15 180.000 10.0 6 -328 sp3_sp3_1 N11 C10 C15 C14 60.000 10.0 3 -328 sp2_sp3_4 C16 N11 C12 C13 180.000 10.0 6 -328 sp3_sp3_28 N11 C12 C13 C14 -60.000 10.0 3 -328 sp3_sp3_21 C12 C13 C14 N17 -60.000 10.0 3 -328 sp2_sp3_14 C23 N17 C14 C13 120.000 10.0 6 -328 sp3_sp3_13 N17 C14 C15 C10 180.000 10.0 3 +328 const_0 C6 C1 C2 C3 0.000 0.0 1 +328 const_1 C2 C1 C6 C16 180.000 0.0 1 +328 sp2_sp2_1 O8 C16 C6 C1 0.000 5.0 2 +328 sp2_sp2_2 O8 C16 N11 C10 0.000 5.0 2 +328 const_2 O18 C19 C20 C21 180.000 0.0 1 +328 const_3 O18 C19 C24 C23 180.000 0.0 1 +328 sp2_sp2_3 C20 C19 O18 C9 180.000 5.0 2 +328 const_4 C19 C20 C21 N22 0.000 0.0 1 +328 const_5 C20 C21 N22 C23 0.000 0.0 1 +328 const_6 N17 C23 C24 C19 180.000 0.0 1 +328 const_7 C4 C5 C6 C16 180.000 0.0 1 +328 const_8 C3 C4 C5 C6 0.000 0.0 1 +328 sp2_sp2_4 C24 C23 N17 C14 180.000 5.0 2 +328 const_9 C1 C2 C3 C7 180.000 0.0 1 +328 const_10 N17 C23 N22 C21 180.000 0.0 1 +328 const_11 C7 C3 C4 C5 180.000 0.0 1 +328 sp2_sp3_1 H9 C9 O18 C19 -60.000 20.0 3 +328 sp2_sp3_2 C16 N11 C10 C15 180.000 20.0 6 +328 sp3_sp3_1 N11 C10 C15 C14 60.000 10.0 3 +328 sp2_sp3_3 C16 N11 C12 C13 180.000 20.0 6 +328 sp3_sp3_2 N11 C12 C13 C14 -60.000 10.0 3 +328 sp3_sp3_3 C12 C13 C14 N17 -60.000 10.0 3 +328 sp2_sp3_4 C23 N17 C14 C13 120.000 20.0 6 +328 sp3_sp3_4 N17 C14 C15 C10 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -254,66 +306,93 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -328 chir_1 C14 N17 C13 C15 both +328 chir_1 C14 N17 C13 C15 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -328 plan-1 C1 0.020 -328 plan-1 C16 0.020 -328 plan-1 C2 0.020 -328 plan-1 C3 0.020 -328 plan-1 C4 0.020 -328 plan-1 C5 0.020 -328 plan-1 C6 0.020 -328 plan-1 C7 0.020 -328 plan-1 H1 0.020 -328 plan-1 H2 0.020 -328 plan-1 H4 0.020 -328 plan-1 H5 0.020 -328 plan-2 C19 0.020 -328 plan-2 C20 0.020 -328 plan-2 C21 0.020 -328 plan-2 C23 0.020 -328 plan-2 C24 0.020 -328 plan-2 H20 0.020 -328 plan-2 H21 0.020 -328 plan-2 H24 0.020 -328 plan-2 N17 0.020 -328 plan-2 N22 0.020 -328 plan-2 O18 0.020 -328 plan-3 C16 0.020 -328 plan-3 C6 0.020 -328 plan-3 N11 0.020 -328 plan-3 O8 0.020 -328 plan-4 C14 0.020 -328 plan-4 C23 0.020 -328 plan-4 HN17 0.020 -328 plan-4 N17 0.020 -328 plan-5 C10 0.020 -328 plan-5 C12 0.020 -328 plan-5 C16 0.020 -328 plan-5 N11 0.020 +328 plan-1 C1 0.020 +328 plan-1 C16 0.020 +328 plan-1 C2 0.020 +328 plan-1 C3 0.020 +328 plan-1 C4 0.020 +328 plan-1 C5 0.020 +328 plan-1 C6 0.020 +328 plan-1 C7 0.020 +328 plan-1 H1 0.020 +328 plan-1 H2 0.020 +328 plan-1 H4 0.020 +328 plan-1 H5 0.020 +328 plan-2 C19 0.020 +328 plan-2 C20 0.020 +328 plan-2 C21 0.020 +328 plan-2 C23 0.020 +328 plan-2 C24 0.020 +328 plan-2 H20 0.020 +328 plan-2 H21 0.020 +328 plan-2 H24 0.020 +328 plan-2 N17 0.020 +328 plan-2 N22 0.020 +328 plan-2 O18 0.020 +328 plan-3 C16 0.020 +328 plan-3 C6 0.020 +328 plan-3 N11 0.020 +328 plan-3 O8 0.020 +328 plan-4 C14 0.020 +328 plan-4 C23 0.020 +328 plan-4 HN17 0.020 +328 plan-4 N17 0.020 +328 plan-5 C10 0.020 +328 plan-5 C12 0.020 +328 plan-5 C16 0.020 +328 plan-5 N11 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +328 ring-1 C1 YES +328 ring-1 C2 YES +328 ring-1 C3 YES +328 ring-1 C6 YES +328 ring-1 C5 YES +328 ring-1 C4 YES +328 ring-2 C19 YES +328 ring-2 C20 YES +328 ring-2 C21 YES +328 ring-2 C24 YES +328 ring-2 C23 YES +328 ring-2 N22 YES +328 ring-3 C10 NO +328 ring-3 C12 NO +328 ring-3 C13 NO +328 ring-3 C14 NO +328 ring-3 C15 NO +328 ring-3 N11 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -328 SMILES ACDLabs 10.04 O=C(c1ccc(C#N)cc1)N3CCC(Nc2nccc(OC)c2)CC3 -328 SMILES_CANONICAL CACTVS 3.341 COc1ccnc(NC2CCN(CC2)C(=O)c3ccc(cc3)C#N)c1 -328 SMILES CACTVS 3.341 COc1ccnc(NC2CCN(CC2)C(=O)c3ccc(cc3)C#N)c1 -328 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccnc(c1)NC2CCN(CC2)C(=O)c3ccc(cc3)C#N -328 SMILES "OpenEye OEToolkits" 1.5.0 COc1ccnc(c1)NC2CCN(CC2)C(=O)c3ccc(cc3)C#N -328 InChI InChI 1.03 InChI=1S/C19H20N4O2/c1-25-17-6-9-21-18(12-17)22-16-7-10-23(11-8-16)19(24)15-4-2-14(13-20)3-5-15/h2-6,9,12,16H,7-8,10-11H2,1H3,(H,21,22) -328 InChIKey InChI 1.03 SZUVGMCKKLJAFX-UHFFFAOYSA-N +328 SMILES ACDLabs 10.04 "O=C(c1ccc(C#N)cc1)N3CCC(Nc2nccc(OC)c2)CC3" +328 SMILES_CANONICAL CACTVS 3.341 "COc1ccnc(NC2CCN(CC2)C(=O)c3ccc(cc3)C#N)c1" +328 SMILES CACTVS 3.341 "COc1ccnc(NC2CCN(CC2)C(=O)c3ccc(cc3)C#N)c1" +328 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccnc(c1)NC2CCN(CC2)C(=O)c3ccc(cc3)C#N" +328 SMILES "OpenEye OEToolkits" 1.5.0 "COc1ccnc(c1)NC2CCN(CC2)C(=O)c3ccc(cc3)C#N" +328 InChI InChI 1.03 "InChI=1S/C19H20N4O2/c1-25-17-6-9-21-18(12-17)22-16-7-10-23(11-8-16)19(24)15-4-2-14(13-20)3-5-15/h2-6,9,12,16H,7-8,10-11H2,1H3,(H,21,22)" +328 InChIKey InChI 1.03 SZUVGMCKKLJAFX-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -328 acedrg 243 "dictionary generator" -328 acedrg_database 11 "data source" -328 rdkit 2017.03.2 "Chemoinformatics tool" -328 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +328 acedrg 326 "dictionary generator" +328 acedrg_database 12 "data source" +328 rdkit 2023.03.3 "Chemoinformatics tool" +328 servalcat 0.4.120 'optimization tool' diff --git a/3/32A.cif b/3/32A.cif index cbc8deeb1..58b62ffc7 100644 --- a/3/32A.cif +++ b/3/32A.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,101 +7,144 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -32A 32A 2-[(5-hex-1-yn-1-ylfuran-2-yl)carbonyl]-N-methylhydrazinecarbothioamide NON-POLYMER 36 19 . -# +32A 32A "2-[(5-hex-1-yn-1-ylfuran-2-yl)carbonyl]-N-methylhydrazinecarbothioamide" NON-POLYMER 36 19 . + data_comp_32A -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -32A C1 C CR5 0 5.843 7.551 13.472 -32A C2 C C 0 6.524 7.566 12.173 -32A C3 C C 0 9.865 8.291 10.974 -32A C4 C CR5 0 4.109 7.218 14.788 -32A C5 C CR15 0 6.241 7.857 14.726 -32A C6 C CSP 0 2.766 6.855 15.099 -32A C7 C CSP 0 1.652 6.573 15.415 -32A N1 N NH1 0 7.827 7.911 12.186 -32A N2 N NH1 0 8.544 7.942 11.000 -32A N3 N NH1 0 10.491 8.286 9.798 -32A C9 C CH2 0 0.309 6.221 15.893 -32A C8 C CR15 0 5.157 7.653 15.577 -32A O2 O O 0 5.926 7.277 11.137 -32A C10 C CH3 0 9.917 7.934 8.509 -32A S1 S S1 0 10.667 8.716 12.410 -32A O1 O O2 0 4.527 7.154 13.494 -32A C11 C CH2 0 -0.773 6.597 14.887 -32A C12 C CH2 0 -0.862 5.672 13.688 -32A C13 C CH3 0 -1.977 6.025 12.733 -32A H5 H H 0 7.092 8.154 14.981 -32A HN1 H H 0 8.245 8.118 12.924 -32A HN2 H H 0 8.132 7.735 10.269 -32A HN3 H H 0 11.330 8.518 9.808 -32A H9 H H 0 0.139 6.685 16.742 -32A H9A H H 0 0.273 5.253 16.063 -32A H8 H H 0 5.153 7.789 16.507 -32A H10 H H 0 9.586 7.021 8.538 -32A H10A H H 0 10.598 8.006 7.820 -32A H10B H H 0 9.185 8.537 8.302 -32A H11 H H 0 -0.602 7.508 14.568 -32A H11A H H 0 -1.639 6.600 15.345 -32A H12 H H 0 -0.996 4.753 14.008 -32A H12A H H 0 -0.008 5.699 13.204 -32A H13 H H 0 -1.930 5.448 11.950 -32A H13A H H 0 -1.887 6.953 12.456 -32A H13B H H 0 -2.835 5.901 13.174 +32A C1 C1 C CR5 0 5.803 7.499 13.481 +32A C2 C2 C C 0 6.462 7.513 12.169 +32A C3 C3 C C 0 9.825 8.346 10.941 +32A C4 C4 C CR5 0 4.085 7.179 14.804 +32A C5 C5 C CR15 0 6.206 7.787 14.734 +32A C6 C6 C CSP 0 2.745 6.834 15.128 +32A C7 C7 C CSP 0 1.620 6.559 15.428 +32A N1 N1 N NH1 0 7.767 7.895 12.159 +32A N2 N2 N NH1 0 8.484 7.953 10.965 +32A N3 N3 N NH1 0 10.502 8.418 9.778 +32A C9 C9 C CH2 0 0.245 6.243 15.820 +32A C8 C8 C CR15 0 5.143 7.593 15.583 +32A O2 O2 O O 0 5.856 7.197 11.146 +32A C10 C10 C CH3 0 10.002 8.128 8.443 +32A S1 S1 S S1 0 10.633 8.739 12.364 +32A O1 O1 O O 0 4.485 7.119 13.499 +32A C11 C11 C CH2 0 -0.786 6.666 14.766 +32A C12 C12 C CH2 0 -1.107 5.642 13.691 +32A C13 C13 C CH3 0 -2.056 6.097 12.595 +32A H5 H5 H H 0 7.067 8.072 14.988 +32A HN1 HN1 H H 0 8.171 8.108 12.895 +32A HN2 HN2 H H 0 8.050 7.730 10.245 +32A HN3 HN3 H H 0 11.337 8.667 9.823 +32A H9 H9 H H 0 0.043 6.694 16.665 +32A H9A H9A H H 0 0.171 5.280 15.989 +32A H8 H8 H H 0 5.138 7.719 16.517 +32A H10 H10 H H 0 9.170 8.605 8.298 +32A H10A H10A H H 0 9.848 7.174 8.355 +32A H10B H10B H H 0 10.654 8.412 7.784 +32A H11 H11 H H 0 -0.466 7.486 14.328 +32A H11A H11A H H 0 -1.624 6.892 15.226 +32A H12 H12 H H 0 -1.496 4.855 14.129 +32A H12A H12A H H 0 -0.267 5.357 13.272 +32A H13 H13 H H 0 -2.215 5.360 11.975 +32A H13A H13A H H 0 -1.661 6.847 12.112 +32A H13B H13B H H 0 -2.904 6.376 12.990 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +32A C1 C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){1|C<2>,1|H<1>} +32A C2 C(C[5a]C[5a]O[5a])(NHN)(O) +32A C3 C(NCH)(NHN)(S) +32A C4 C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC){1|C<3>,1|H<1>} +32A C5 C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<2>} +32A C6 C(C[5a]C[5a]O[5a])(CC) +32A C7 C(CC[5a])(CCHH) +32A N1 N(CC[5a]O)(NCH)(H) +32A N2 N(CNS)(NCH)(H) +32A N3 N(CH3)(CNS)(H) +32A C9 C(CCHH)(CC)(H)2 +32A C8 C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>} +32A O2 O(CC[5a]N) +32A C10 C(NCH)(H)3 +32A S1 S(CNN) +32A O1 O[5a](C[5a]C[5a]C)2{2|H<1>} +32A C11 C(CCHH)2(H)2 +32A C12 C(CCHH)(CH3)(H)2 +32A C13 C(CCHH)(H)3 +32A H5 H(C[5a]C[5a]2) +32A HN1 H(NCN) +32A HN2 H(NCN) +32A HN3 H(NCC) +32A H9 H(CCCH) +32A H9A H(CCCH) +32A H8 H(C[5a]C[5a]2) +32A H10 H(CHHN) +32A H10A H(CHHN) +32A H10B H(CHHN) +32A H11 H(CCCH) +32A H11A H(CCCH) +32A H12 H(CCCH) +32A H12A H(CCCH) +32A H13 H(CCHH) +32A H13A H(CCHH) +32A H13B H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -32A C1 C2 SINGLE n 1.462 0.0100 1.462 0.0100 -32A C1 C5 DOUBLE y 1.345 0.0126 1.345 0.0126 -32A C1 O1 SINGLE y 1.373 0.0127 1.373 0.0127 -32A C2 N1 SINGLE n 1.342 0.0105 1.342 0.0105 -32A C2 O2 DOUBLE n 1.230 0.0100 1.230 0.0100 -32A C3 N2 SINGLE n 1.348 0.0166 1.348 0.0166 -32A C3 N3 SINGLE n 1.325 0.0100 1.325 0.0100 -32A C3 S1 DOUBLE n 1.694 0.0149 1.694 0.0149 -32A C4 C6 SINGLE n 1.425 0.0114 1.425 0.0114 -32A C4 C8 DOUBLE y 1.385 0.0125 1.385 0.0125 -32A C4 O1 SINGLE y 1.364 0.0102 1.364 0.0102 -32A C5 C8 SINGLE y 1.388 0.0200 1.388 0.0200 -32A C6 C7 TRIPLE n 1.192 0.0100 1.192 0.0100 -32A C7 C9 SINGLE n 1.468 0.0104 1.468 0.0104 -32A N1 N2 SINGLE n 1.381 0.0100 1.381 0.0100 -32A N3 C10 SINGLE n 1.452 0.0100 1.452 0.0100 -32A C9 C11 SINGLE n 1.524 0.0200 1.524 0.0200 -32A C11 C12 SINGLE n 1.517 0.0200 1.517 0.0200 -32A C12 C13 SINGLE n 1.510 0.0200 1.510 0.0200 -32A C5 H5 SINGLE n 1.082 0.0130 0.937 0.0166 -32A N1 HN1 SINGLE n 1.016 0.0100 0.873 0.0100 -32A N2 HN2 SINGLE n 1.016 0.0100 0.867 0.0200 -32A N3 HN3 SINGLE n 1.016 0.0100 0.870 0.0200 -32A C9 H9 SINGLE n 1.089 0.0100 0.983 0.0183 -32A C9 H9A SINGLE n 1.089 0.0100 0.983 0.0183 -32A C8 H8 SINGLE n 1.082 0.0130 0.940 0.0133 -32A C10 H10 SINGLE n 1.089 0.0100 0.971 0.0198 -32A C10 H10A SINGLE n 1.089 0.0100 0.971 0.0198 -32A C10 H10B SINGLE n 1.089 0.0100 0.971 0.0198 -32A C11 H11 SINGLE n 1.089 0.0100 0.980 0.0146 -32A C11 H11A SINGLE n 1.089 0.0100 0.980 0.0146 -32A C12 H12 SINGLE n 1.089 0.0100 0.982 0.0155 -32A C12 H12A SINGLE n 1.089 0.0100 0.982 0.0155 -32A C13 H13 SINGLE n 1.089 0.0100 0.973 0.0157 -32A C13 H13A SINGLE n 1.089 0.0100 0.973 0.0157 -32A C13 H13B SINGLE n 1.089 0.0100 0.973 0.0157 +32A C1 C2 SINGLE n 1.463 0.0100 1.463 0.0100 +32A C1 C5 DOUBLE y 1.343 0.0100 1.343 0.0100 +32A C1 O1 SINGLE y 1.370 0.0106 1.370 0.0106 +32A C2 N1 SINGLE n 1.353 0.0100 1.353 0.0100 +32A C2 O2 DOUBLE n 1.229 0.0100 1.229 0.0100 +32A C3 N2 SINGLE n 1.365 0.0200 1.365 0.0200 +32A C3 N3 SINGLE n 1.332 0.0133 1.332 0.0133 +32A C3 S1 DOUBLE n 1.674 0.0190 1.674 0.0190 +32A C4 C6 SINGLE n 1.421 0.0105 1.421 0.0105 +32A C4 C8 DOUBLE y 1.387 0.0200 1.387 0.0200 +32A C4 O1 SINGLE y 1.370 0.0122 1.370 0.0122 +32A C5 C8 SINGLE y 1.369 0.0200 1.369 0.0200 +32A C6 C7 TRIPLE n 1.196 0.0100 1.196 0.0100 +32A C7 C9 SINGLE n 1.464 0.0100 1.464 0.0100 +32A N1 N2 SINGLE n 1.390 0.0100 1.390 0.0100 +32A N3 C10 SINGLE n 1.451 0.0100 1.451 0.0100 +32A C9 C11 SINGLE n 1.523 0.0200 1.523 0.0200 +32A C11 C12 SINGLE n 1.504 0.0200 1.504 0.0200 +32A C12 C13 SINGLE n 1.513 0.0200 1.513 0.0200 +32A C5 H5 SINGLE n 1.085 0.0150 0.942 0.0134 +32A N1 HN1 SINGLE n 1.013 0.0120 0.866 0.0200 +32A N2 HN2 SINGLE n 1.013 0.0120 0.871 0.0200 +32A N3 HN3 SINGLE n 1.013 0.0120 0.871 0.0200 +32A C9 H9 SINGLE n 1.092 0.0100 0.979 0.0200 +32A C9 H9A SINGLE n 1.092 0.0100 0.979 0.0200 +32A C8 H8 SINGLE n 1.085 0.0150 0.942 0.0176 +32A C10 H10 SINGLE n 1.092 0.0100 0.970 0.0200 +32A C10 H10A SINGLE n 1.092 0.0100 0.970 0.0200 +32A C10 H10B SINGLE n 1.092 0.0100 0.970 0.0200 +32A C11 H11 SINGLE n 1.092 0.0100 0.982 0.0149 +32A C11 H11A SINGLE n 1.092 0.0100 0.982 0.0149 +32A C12 H12 SINGLE n 1.092 0.0100 0.981 0.0155 +32A C12 H12A SINGLE n 1.092 0.0100 0.981 0.0155 +32A C13 H13 SINGLE n 1.092 0.0100 0.976 0.0140 +32A C13 H13A SINGLE n 1.092 0.0100 0.976 0.0140 +32A C13 H13B SINGLE n 1.092 0.0100 0.976 0.0140 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -110,66 +152,67 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -32A C2 C1 C5 132.602 2.06 -32A C2 C1 O1 118.258 1.80 -32A C5 C1 O1 109.140 1.50 -32A C1 C2 N1 115.267 1.50 -32A C1 C2 O2 121.849 1.50 -32A N1 C2 O2 122.883 1.50 -32A N2 C3 N3 115.245 1.70 -32A N2 C3 S1 121.660 2.32 -32A N3 C3 S1 123.094 1.50 -32A C6 C4 C8 131.780 1.50 -32A C6 C4 O1 118.670 1.50 -32A C8 C4 O1 109.549 1.50 -32A C1 C5 C8 106.843 1.50 -32A C1 C5 H5 126.670 1.50 -32A C8 C5 H5 126.487 1.50 -32A C4 C6 C7 177.524 1.50 -32A C6 C7 C9 176.661 1.84 -32A C2 N1 N2 119.171 1.91 -32A C2 N1 HN1 121.721 2.28 -32A N2 N1 HN1 119.108 1.99 -32A C3 N2 N1 121.020 1.57 -32A C3 N2 HN2 119.839 1.50 -32A N1 N2 HN2 119.141 1.99 -32A C3 N3 C10 124.184 1.50 -32A C3 N3 HN3 117.338 2.69 -32A C10 N3 HN3 118.478 2.18 -32A C7 C9 C11 111.839 1.50 -32A C7 C9 H9 108.676 3.00 -32A C7 C9 H9A 108.676 3.00 -32A C11 C9 H9 109.246 1.50 -32A C11 C9 H9A 109.246 1.50 -32A H9 C9 H9A 107.879 1.85 -32A C4 C8 C5 106.666 1.50 -32A C4 C8 H8 127.424 2.63 -32A C5 C8 H8 125.910 1.50 -32A N3 C10 H10 109.516 1.50 -32A N3 C10 H10A 109.516 1.50 -32A N3 C10 H10B 109.516 1.50 -32A H10 C10 H10A 109.279 1.79 -32A H10 C10 H10B 109.279 1.79 -32A H10A C10 H10B 109.279 1.79 -32A C1 O1 C4 107.801 2.29 -32A C9 C11 C12 114.371 2.50 -32A C9 C11 H11 108.651 1.50 -32A C9 C11 H11A 108.651 1.50 -32A C12 C11 H11 108.653 1.50 -32A C12 C11 H11A 108.653 1.50 -32A H11 C11 H11A 107.646 1.50 -32A C11 C12 C13 113.719 3.00 -32A C11 C12 H12 108.758 1.50 -32A C11 C12 H12A 108.758 1.50 -32A C13 C12 H12 108.918 1.50 -32A C13 C12 H12A 108.918 1.50 -32A H12 C12 H12A 107.763 1.50 -32A C12 C13 H13 109.554 1.50 -32A C12 C13 H13A 109.554 1.50 -32A C12 C13 H13B 109.554 1.50 -32A H13 C13 H13A 109.380 1.50 -32A H13 C13 H13B 109.380 1.50 -32A H13A C13 H13B 109.380 1.50 +32A C2 C1 C5 132.914 3.00 +32A C2 C1 O1 117.773 3.00 +32A C5 C1 O1 109.313 1.50 +32A C1 C2 N1 114.993 1.50 +32A C1 C2 O2 121.919 1.50 +32A N1 C2 O2 123.089 1.66 +32A N2 C3 N3 117.186 1.50 +32A N2 C3 S1 121.407 3.00 +32A N3 C3 S1 121.407 3.00 +32A C6 C4 C8 132.102 1.63 +32A C6 C4 O1 117.700 3.00 +32A C8 C4 O1 110.198 1.50 +32A C1 C5 C8 107.152 1.50 +32A C1 C5 H5 126.500 1.50 +32A C8 C5 H5 126.349 1.50 +32A C4 C6 C7 180.000 3.00 +32A C6 C7 C9 180.000 3.00 +32A C2 N1 N2 119.166 2.75 +32A C2 N1 HN1 121.193 3.00 +32A N2 N1 HN1 119.642 1.50 +32A C3 N2 N1 120.942 2.36 +32A C3 N2 HN2 120.580 3.00 +32A N1 N2 HN2 118.477 3.00 +32A C3 N3 C10 124.081 1.50 +32A C3 N3 HN3 117.584 3.00 +32A C10 N3 HN3 118.335 3.00 +32A C7 C9 C11 112.168 2.27 +32A C7 C9 H9 109.206 1.50 +32A C7 C9 H9A 109.206 1.50 +32A C11 C9 H9 109.283 1.50 +32A C11 C9 H9A 109.283 1.50 +32A H9 C9 H9A 107.484 3.00 +32A C4 C8 C5 106.535 1.50 +32A C4 C8 H8 126.687 1.50 +32A C5 C8 H8 126.778 1.50 +32A N3 C10 H10 109.523 1.50 +32A N3 C10 H10A 109.523 1.50 +32A N3 C10 H10B 109.523 1.50 +32A H10 C10 H10A 109.325 3.00 +32A H10 C10 H10B 109.325 3.00 +32A H10A C10 H10B 109.325 3.00 +32A C1 O1 C4 106.802 1.50 +32A C9 C11 C12 113.410 3.00 +32A C9 C11 H11 108.822 1.50 +32A C9 C11 H11A 108.822 1.50 +32A C12 C11 H11 108.530 2.67 +32A C12 C11 H11A 108.530 2.67 +32A H11 C11 H11A 107.566 1.82 +32A C11 C12 C13 114.014 3.00 +32A C11 C12 H12 108.682 2.59 +32A C11 C12 H12A 108.682 2.59 +32A C13 C12 H12 108.861 1.94 +32A C13 C12 H12A 108.861 1.94 +32A H12 C12 H12A 107.740 2.11 +32A C12 C13 H13 109.544 1.50 +32A C12 C13 H13A 109.544 1.50 +32A C12 C13 H13B 109.544 1.50 +32A H13 C13 H13A 109.381 1.50 +32A H13 C13 H13B 109.381 1.50 +32A H13A C13 H13B 109.381 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -180,76 +223,87 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -32A sp2_sp2_1 C5 C1 C2 N1 180.000 5.0 2 -32A const_16 C2 C1 O1 C4 180.000 10.0 2 -32A const_sp2_sp2_3 C2 C1 C5 C8 180.000 5.0 2 -32A sp3_sp3_4 C12 C11 C9 C7 180.000 10.0 3 -32A sp3_sp3_13 C9 C11 C12 C13 180.000 10.0 3 -32A sp3_sp3_22 C11 C12 C13 H13 180.000 10.0 3 -32A sp2_sp2_7 O2 C2 N1 N2 0.000 5.0 2 -32A sp2_sp2_9 N3 C3 N2 N1 180.000 5.0 2 -32A sp2_sp2_13 N2 C3 N3 C10 180.000 5.0 2 -32A const_11 C6 C4 C8 C5 180.000 10.0 2 -32A const_14 C6 C4 O1 C1 180.000 10.0 2 -32A other_tor_1 C7 C6 C4 C8 90.000 10.0 1 -32A const_sp2_sp2_5 C1 C5 C8 C4 0.000 5.0 2 -32A other_tor_3 C4 C6 C7 C9 180.000 10.0 1 -32A sp3_sp3_1 C6 C7 C9 C11 180.000 10.0 3 -32A sp2_sp2_17 C2 N1 N2 C3 180.000 5.0 2 -32A sp2_sp3_1 C3 N3 C10 H10 0.000 10.0 6 +32A sp2_sp2_1 C5 C1 C2 N1 180.000 5.0 2 +32A const_0 C2 C1 O1 C4 180.000 0.0 1 +32A const_1 C2 C1 C5 C8 180.000 0.0 1 +32A sp3_sp3_1 C12 C11 C9 C7 180.000 10.0 3 +32A sp3_sp3_2 C9 C11 C12 C13 180.000 10.0 3 +32A sp3_sp3_3 C11 C12 C13 H13 180.000 10.0 3 +32A sp2_sp2_2 O2 C2 N1 N2 0.000 5.0 2 +32A sp2_sp2_3 N3 C3 N2 N1 180.000 5.0 2 +32A sp2_sp2_4 N2 C3 N3 C10 180.000 5.0 2 +32A const_2 C6 C4 C8 C5 180.000 0.0 1 +32A const_3 C6 C4 O1 C1 180.000 0.0 1 +32A const_4 C1 C5 C8 C4 0.000 0.0 1 +32A sp2_sp2_5 C2 N1 N2 C3 180.000 5.0 2 +32A sp2_sp3_1 C3 N3 C10 H10 0.000 20.0 6 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -32A plan-1 C1 0.020 -32A plan-1 C2 0.020 -32A plan-1 C4 0.020 -32A plan-1 C5 0.020 -32A plan-1 C6 0.020 -32A plan-1 C8 0.020 -32A plan-1 H5 0.020 -32A plan-1 H8 0.020 -32A plan-1 O1 0.020 -32A plan-2 C1 0.020 -32A plan-2 C2 0.020 -32A plan-2 N1 0.020 -32A plan-2 O2 0.020 -32A plan-3 C3 0.020 -32A plan-3 N2 0.020 -32A plan-3 N3 0.020 -32A plan-3 S1 0.020 -32A plan-4 C2 0.020 -32A plan-4 HN1 0.020 -32A plan-4 N1 0.020 -32A plan-4 N2 0.020 -32A plan-5 C3 0.020 -32A plan-5 HN2 0.020 -32A plan-5 N1 0.020 -32A plan-5 N2 0.020 -32A plan-6 C10 0.020 -32A plan-6 C3 0.020 -32A plan-6 HN3 0.020 -32A plan-6 N3 0.020 +32A plan-1 C1 0.020 +32A plan-1 C2 0.020 +32A plan-1 C4 0.020 +32A plan-1 C5 0.020 +32A plan-1 C6 0.020 +32A plan-1 C8 0.020 +32A plan-1 H5 0.020 +32A plan-1 H8 0.020 +32A plan-1 O1 0.020 +32A plan-2 C1 0.020 +32A plan-2 C2 0.020 +32A plan-2 N1 0.020 +32A plan-2 O2 0.020 +32A plan-3 C3 0.020 +32A plan-3 N2 0.020 +32A plan-3 N3 0.020 +32A plan-3 S1 0.020 +32A plan-4 C2 0.020 +32A plan-4 HN1 0.020 +32A plan-4 N1 0.020 +32A plan-4 N2 0.020 +32A plan-5 C3 0.020 +32A plan-5 HN2 0.020 +32A plan-5 N1 0.020 +32A plan-5 N2 0.020 +32A plan-6 C10 0.020 +32A plan-6 C3 0.020 +32A plan-6 HN3 0.020 +32A plan-6 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +32A ring-1 C1 YES +32A ring-1 C4 YES +32A ring-1 C5 YES +32A ring-1 C8 YES +32A ring-1 O1 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -32A SMILES ACDLabs 10.04 O=C(c1oc(C#CCCCC)cc1)NNC(=S)NC -32A SMILES_CANONICAL CACTVS 3.341 CCCCC#Cc1oc(cc1)C(=O)NNC(=S)NC -32A SMILES CACTVS 3.341 CCCCC#Cc1oc(cc1)C(=O)NNC(=S)NC -32A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCC#Cc1ccc(o1)C(=O)NNC(=S)NC -32A SMILES "OpenEye OEToolkits" 1.5.0 CCCCC#Cc1ccc(o1)C(=O)NNC(=S)NC -32A InChI InChI 1.03 InChI=1S/C13H17N3O2S/c1-3-4-5-6-7-10-8-9-11(18-10)12(17)15-16-13(19)14-2/h8-9H,3-5H2,1-2H3,(H,15,17)(H2,14,16,19) -32A InChIKey InChI 1.03 CUKZXTKQBXLMDO-UHFFFAOYSA-N +32A SMILES ACDLabs 10.04 "O=C(c1oc(C#CCCCC)cc1)NNC(=S)NC" +32A SMILES_CANONICAL CACTVS 3.341 "CCCCC#Cc1oc(cc1)C(=O)NNC(=S)NC" +32A SMILES CACTVS 3.341 "CCCCC#Cc1oc(cc1)C(=O)NNC(=S)NC" +32A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCC#Cc1ccc(o1)C(=O)NNC(=S)NC" +32A SMILES "OpenEye OEToolkits" 1.5.0 "CCCCC#Cc1ccc(o1)C(=O)NNC(=S)NC" +32A InChI InChI 1.03 "InChI=1S/C13H17N3O2S/c1-3-4-5-6-7-10-8-9-11(18-10)12(17)15-16-13(19)14-2/h8-9H,3-5H2,1-2H3,(H,15,17)(H2,14,16,19)" +32A InChIKey InChI 1.03 CUKZXTKQBXLMDO-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -32A acedrg 243 "dictionary generator" -32A acedrg_database 11 "data source" -32A rdkit 2017.03.2 "Chemoinformatics tool" -32A refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +32A acedrg 326 "dictionary generator" +32A acedrg_database 12 "data source" +32A rdkit 2023.03.3 "Chemoinformatics tool" +32A servalcat 0.4.120 'optimization tool' diff --git a/3/32H.cif b/3/32H.cif index a4a0bcd0d..e65a8db2a 100644 --- a/3/32H.cif +++ b/3/32H.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,85 +7,119 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -32H 32H 2-bromo-3-(4-bromophenyl)-4-hydroxy-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile NON-POLYMER 27 21 . -# +32H 32H "2-bromo-3-(4-bromophenyl)-4-hydroxy-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile" NON-POLYMER 27 21 . + data_comp_32H -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -32H C4 C CR16 0 47.306 -82.194 -40.623 -32H N2 N NSP 0 40.260 -82.383 -38.455 -32H C7 C CR5 0 45.271 -79.137 -39.791 -32H C6 C CR6 0 46.271 -80.216 -39.701 -32H C9 C CR6 0 43.053 -80.420 -39.226 -32H C13 C CR5 0 45.601 -77.812 -40.110 -32H C8 C CR56 0 43.837 -79.293 -39.566 -32H C1 C CR16 0 47.140 -80.295 -38.613 -32H C2 C CR16 0 48.079 -81.304 -38.525 -32H C3 C CR6 0 48.153 -82.246 -39.533 -32H C5 C CR16 0 46.371 -81.182 -40.703 -32H C10 C CR6 0 41.659 -80.290 -39.066 -32H C11 C CR6 0 41.027 -79.009 -39.247 -32H O1 O O 0 39.805 -78.856 -39.114 -32H N1 N NR6 0 41.814 -77.925 -39.578 -32H C12 C CR56 0 43.158 -78.041 -39.734 -32H S1 S S2 0 44.246 -76.841 -40.129 -32H BR1 BR BR 0 47.273 -77.108 -40.481 -32H C14 C CSP 0 40.863 -81.441 -38.720 -32H O2 O OH1 0 43.649 -81.648 -39.052 -32H BR2 BR BR 0 49.441 -83.636 -39.418 -32H H1 H H 0 47.366 -82.841 -41.304 -32H H2 H H 0 47.086 -79.648 -37.925 -32H H3 H H 0 48.661 -81.349 -37.787 -32H H4 H H 0 45.789 -81.142 -41.447 -32H H5 H H 0 41.422 -77.138 -39.688 -32H H6 H H 0 43.671 -82.008 -38.270 +32H C4 C4 C CR16 0 3.759 -0.199 0.619 +32H N2 N2 N NSP 0 -3.723 3.646 -0.274 +32H C7 C7 C CR5 0 0.129 -1.157 0.171 +32H C6 C6 C CR6 0 1.448 -0.511 -0.025 +32H C9 C9 C CR6 0 -1.573 0.860 -0.005 +32H C13 C13 C CR5 0 0.022 -2.554 0.491 +32H C8 C8 C CR56 0 -1.176 -0.484 0.196 +32H C1 C1 C CR16 0 1.712 0.215 -1.186 +32H C2 C2 C CR16 0 2.951 0.784 -1.410 +32H C3 C3 C CR6 0 3.964 0.564 -0.506 +32H C5 C5 C CR16 0 2.519 -0.771 0.831 +32H C10 C10 C CR6 0 -2.940 1.215 0.071 +32H C11 C11 C CR6 0 -3.952 0.231 0.342 +32H O1 O1 O O 0 -5.150 0.517 0.410 +32H N1 N1 N NH1 0 -3.564 -1.069 0.525 +32H C12 C12 C CR56 0 -2.251 -1.406 0.460 +32H S1 S1 S S2 0 -1.616 -2.994 0.682 +32H BR1 BR1 BR BR 0 1.323 -3.899 0.584 +32H C14 C14 C CSP 0 -3.376 2.568 -0.121 +32H O2 O2 O OH1 0 -0.580 1.766 -0.248 +32H BR2 BR2 BR BR 0 5.675 1.329 -0.817 +32H H1 H1 H H 0 4.459 -0.343 1.231 +32H H2 H2 H H 0 1.018 0.372 -1.798 +32H H3 H3 H H 0 3.102 1.307 -2.176 +32H H4 H4 H H 0 2.374 -1.273 1.611 +32H H5 H5 H H 0 -4.180 -1.687 0.698 +32H H6 H6 H H 0 -0.836 2.568 -0.369 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +32H C4 C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +32H N2 N(CC[6a]) +32H C7 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]Br)(C[6a]C[6a]2){1|N<3>,1|O<2>,2|H<1>,3|C<3>} +32H C6 C[6a](C[5a]C[5a,6a]C[5a])(C[6a]C[6a]H)2{1|Br<1>,1|S<2>,2|H<1>,3|C<3>} +32H C9 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(OH){1|N<3>,1|O<1>,1|S<2>,2|C<3>} +32H C13 C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(Br){1|N<3>,3|C<3>} +32H C8 C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]C[6a])(C[6a]C[6a]O){1|Br<1>,1|C<2>,1|H<1>,3|C<3>} +32H C1 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|Br<1>,1|H<1>,3|C<3>} +32H C2 C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +32H C3 C[6a](C[6a]C[6a]H)2(Br){1|C<3>,2|H<1>} +32H C5 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|Br<1>,1|H<1>,3|C<3>} +32H C10 C[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]O)(CN){1|H<1>,2|C<3>} +32H C11 C[6a](N[6a]C[5a,6a]H)(C[6a]C[6a]C)(O){1|C<3>,1|O<2>,1|S<2>} +32H O1 O(C[6a]C[6a]N[6a]) +32H N1 N[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H){1|C<2>,3|C<3>} +32H C12 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a]H)(S[5a]C[5a]){1|Br<1>,1|O<1>,1|O<2>,2|C<3>} +32H S1 S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]Br){1|H<1>,3|C<3>} +32H BR1 Br(C[5a]C[5a]S[5a]) +32H C14 C(C[6a]C[6a]2)(N) +32H O2 O(C[6a]C[5a,6a]C[6a])(H) +32H BR2 Br(C[6a]C[6a]2) +32H H1 H(C[6a]C[6a]2) +32H H2 H(C[6a]C[6a]2) +32H H3 H(C[6a]C[6a]2) +32H H4 H(C[6a]C[6a]2) +32H H5 H(N[6a]C[5a,6a]C[6a]) +32H H6 H(OC[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -32H C4 C5 DOUBLE y 1.377 0.0100 1.377 0.0100 -32H C4 C3 SINGLE y 1.378 0.0111 1.378 0.0111 -32H C6 C5 SINGLE y 1.391 0.0100 1.391 0.0100 -32H C3 BR2 SINGLE n 1.899 0.0100 1.899 0.0100 -32H C13 S1 SINGLE y 1.695 0.0200 1.695 0.0200 -32H C12 S1 SINGLE y 1.695 0.0200 1.695 0.0200 -32H C13 BR1 SINGLE n 1.852 0.0100 1.852 0.0100 -32H C2 C3 DOUBLE y 1.378 0.0111 1.378 0.0111 -32H C7 C13 DOUBLE y 1.389 0.0200 1.389 0.0200 -32H N1 C12 SINGLE y 1.354 0.0100 1.354 0.0100 -32H C11 N1 SINGLE y 1.376 0.0100 1.376 0.0100 -32H C8 C12 DOUBLE y 1.403 0.0200 1.403 0.0200 -32H C7 C8 SINGLE y 1.441 0.0132 1.441 0.0132 -32H C7 C6 SINGLE n 1.473 0.0100 1.473 0.0100 -32H C11 O1 DOUBLE n 1.238 0.0100 1.238 0.0100 -32H C10 C11 SINGLE y 1.437 0.0100 1.437 0.0100 -32H C9 C8 SINGLE y 1.400 0.0159 1.400 0.0159 -32H C6 C1 DOUBLE y 1.391 0.0100 1.391 0.0100 -32H C9 C10 DOUBLE y 1.402 0.0133 1.402 0.0133 -32H C9 O2 SINGLE n 1.374 0.0155 1.374 0.0155 -32H C10 C14 SINGLE n 1.440 0.0102 1.440 0.0102 -32H N2 C14 TRIPLE n 1.149 0.0200 1.149 0.0200 -32H C1 C2 SINGLE y 1.377 0.0100 1.377 0.0100 -32H C4 H1 SINGLE n 1.082 0.0130 0.941 0.0149 -32H C1 H2 SINGLE n 1.082 0.0130 0.945 0.0200 -32H C2 H3 SINGLE n 1.082 0.0130 0.941 0.0149 -32H C5 H4 SINGLE n 1.082 0.0130 0.945 0.0200 -32H N1 H5 SINGLE n 1.016 0.0100 0.885 0.0200 -32H O2 H6 SINGLE n 0.966 0.0059 0.861 0.0200 +32H C4 C5 DOUBLE y 1.382 0.0100 1.382 0.0100 +32H C4 C3 SINGLE y 1.378 0.0122 1.378 0.0122 +32H C6 C5 SINGLE y 1.392 0.0100 1.392 0.0100 +32H C3 BR2 SINGLE n 1.899 0.0100 1.899 0.0100 +32H C13 S1 SINGLE y 1.723 0.0152 1.723 0.0152 +32H C12 S1 SINGLE y 1.733 0.0104 1.733 0.0104 +32H C13 BR1 SINGLE n 1.872 0.0100 1.872 0.0100 +32H C2 C3 DOUBLE y 1.378 0.0122 1.378 0.0122 +32H C7 C13 DOUBLE y 1.401 0.0200 1.401 0.0200 +32H N1 C12 SINGLE y 1.360 0.0100 1.360 0.0100 +32H C11 N1 SINGLE y 1.373 0.0100 1.373 0.0100 +32H C8 C12 DOUBLE y 1.426 0.0200 1.426 0.0200 +32H C7 C8 SINGLE y 1.446 0.0116 1.446 0.0116 +32H C7 C6 SINGLE n 1.474 0.0100 1.474 0.0100 +32H C11 O1 DOUBLE n 1.234 0.0120 1.234 0.0120 +32H C10 C11 SINGLE y 1.439 0.0100 1.439 0.0100 +32H C9 C8 SINGLE y 1.401 0.0128 1.401 0.0128 +32H C6 C1 DOUBLE y 1.392 0.0100 1.392 0.0100 +32H C9 C10 DOUBLE y 1.403 0.0127 1.403 0.0127 +32H C9 O2 SINGLE n 1.360 0.0154 1.360 0.0154 +32H C10 C14 SINGLE n 1.433 0.0100 1.433 0.0100 +32H N2 C14 TRIPLE n 1.143 0.0104 1.143 0.0104 +32H C1 C2 SINGLE y 1.382 0.0100 1.382 0.0100 +32H C4 H1 SINGLE n 1.085 0.0150 0.940 0.0149 +32H C1 H2 SINGLE n 1.085 0.0150 0.939 0.0100 +32H C2 H3 SINGLE n 1.085 0.0150 0.940 0.0149 +32H C5 H4 SINGLE n 1.085 0.0150 0.939 0.0100 +32H N1 H5 SINGLE n 1.013 0.0120 0.889 0.0200 +32H O2 H6 SINGLE n 0.966 0.0059 0.854 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -94,51 +127,52 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -32H C5 C4 C3 119.400 1.50 -32H C5 C4 H1 120.255 1.50 -32H C3 C4 H1 120.344 1.50 -32H C13 C7 C8 106.938 1.50 -32H C13 C7 C6 127.174 2.56 -32H C8 C7 C6 125.888 2.23 -32H C5 C6 C7 120.924 1.50 -32H C5 C6 C1 118.152 1.50 -32H C7 C6 C1 120.924 1.50 -32H C8 C9 C10 120.091 1.50 -32H C8 C9 O2 119.432 3.00 -32H C10 C9 O2 120.477 3.00 -32H S1 C13 BR1 122.283 3.00 -32H S1 C13 C7 108.491 3.00 -32H BR1 C13 C7 129.226 2.52 -32H C12 C8 C7 107.589 1.50 -32H C12 C8 C9 119.221 1.59 -32H C7 C8 C9 133.190 1.50 -32H C6 C1 C2 120.728 1.50 -32H C6 C1 H2 119.625 1.50 -32H C2 C1 H2 119.647 1.50 -32H C3 C2 C1 119.400 1.50 -32H C3 C2 H3 120.344 1.50 -32H C1 C2 H3 120.255 1.50 -32H C4 C3 BR2 119.204 1.50 -32H C4 C3 C2 121.592 1.50 -32H BR2 C3 C2 119.204 1.50 -32H C4 C5 C6 120.728 1.50 -32H C4 C5 H4 119.647 1.50 -32H C6 C5 H4 119.625 1.50 -32H C11 C10 C9 120.489 1.50 -32H C11 C10 C14 119.721 1.50 -32H C9 C10 C14 119.789 1.58 -32H N1 C11 O1 119.818 1.67 -32H N1 C11 C10 118.548 2.25 -32H O1 C11 C10 121.634 1.97 -32H C12 N1 C11 120.531 1.50 -32H C12 N1 H5 120.780 2.63 -32H C11 N1 H5 118.689 2.15 -32H S1 C12 N1 130.389 3.00 -32H S1 C12 C8 108.491 3.00 -32H N1 C12 C8 121.120 1.50 -32H C13 S1 C12 108.491 3.00 -32H C10 C14 N2 177.968 1.50 -32H C9 O2 H6 120.000 3.00 +32H C5 C4 C3 119.381 1.50 +32H C5 C4 H1 120.275 1.50 +32H C3 C4 H1 120.344 1.50 +32H C13 C7 C8 108.541 3.00 +32H C13 C7 C6 125.933 3.00 +32H C8 C7 C6 125.526 3.00 +32H C5 C6 C7 120.886 1.50 +32H C5 C6 C1 118.229 1.50 +32H C7 C6 C1 120.882 1.50 +32H C8 C9 C10 119.514 1.50 +32H C8 C9 O2 116.726 3.00 +32H C10 C9 O2 123.761 1.50 +32H S1 C13 BR1 120.011 1.50 +32H S1 C13 C7 111.194 1.50 +32H BR1 C13 C7 128.796 2.84 +32H C12 C8 C7 109.136 3.00 +32H C12 C8 C9 119.222 3.00 +32H C7 C8 C9 131.642 1.50 +32H C6 C1 C2 120.715 1.50 +32H C6 C1 H2 119.659 1.50 +32H C2 C1 H2 119.625 1.50 +32H C3 C2 C1 119.381 1.50 +32H C3 C2 H3 120.344 1.50 +32H C1 C2 H3 120.275 1.50 +32H C4 C3 BR2 119.211 1.50 +32H C4 C3 C2 121.578 1.50 +32H BR2 C3 C2 119.211 1.50 +32H C4 C5 C6 120.715 1.50 +32H C4 C5 H4 119.625 1.50 +32H C6 C5 H4 119.659 1.50 +32H C11 C10 C9 120.235 1.50 +32H C11 C10 C14 118.623 1.50 +32H C9 C10 C14 121.142 1.50 +32H N1 C11 O1 119.354 1.50 +32H N1 C11 C10 118.152 3.00 +32H O1 C11 C10 122.494 1.50 +32H C12 N1 C11 121.005 3.00 +32H C12 N1 H5 120.069 3.00 +32H C11 N1 H5 118.926 2.84 +32H S1 C12 N1 127.396 3.00 +32H S1 C12 C8 110.731 1.50 +32H N1 C12 C8 121.873 2.98 +32H C13 S1 C12 100.399 1.50 +32H C10 C14 N2 180.000 3.00 +32H C9 O2 H6 109.827 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -149,76 +183,107 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -32H const_29 C3 C4 C5 C6 0.000 10.0 2 -32H const_51 BR2 C3 C4 C5 180.000 10.0 2 -32H const_20 C14 C10 C11 O1 0.000 10.0 2 -32H other_tor_1 N2 C14 C10 C11 90.000 10.0 1 -32H const_15 O1 C11 N1 C12 180.000 10.0 2 -32H const_11 S1 C12 N1 C11 180.000 10.0 2 -32H const_28 N1 C12 S1 C13 180.000 10.0 2 -32H sp2_sp2_1 C5 C6 C7 C13 180.000 5.0 2 -32H const_23 BR1 C13 C7 C8 180.000 10.0 2 -32H const_53 C13 C7 C8 C12 0.000 10.0 2 -32H const_34 C4 C5 C6 C7 180.000 10.0 2 -32H const_37 C2 C1 C6 C5 0.000 10.0 2 -32H const_60 C14 C10 C9 O2 0.000 10.0 2 -32H sp2_sp2_5 C8 C9 O2 H6 180.000 5.0 2 -32H const_sp2_sp2_2 C12 C8 C9 O2 180.000 5.0 2 -32H const_26 BR1 C13 S1 C12 180.000 10.0 2 -32H const_sp2_sp2_5 S1 C12 C8 C7 0.000 5.0 2 -32H const_41 C6 C1 C2 C3 0.000 10.0 2 -32H const_46 C1 C2 C3 BR2 180.000 10.0 2 +32H const_0 C3 C4 C5 C6 0.000 0.0 1 +32H const_1 BR2 C3 C4 C5 180.000 0.0 1 +32H const_2 C14 C10 C11 O1 0.000 0.0 1 +32H const_3 O1 C11 N1 C12 180.000 0.0 1 +32H const_4 S1 C12 N1 C11 180.000 0.0 1 +32H const_5 N1 C12 S1 C13 180.000 0.0 1 +32H sp2_sp2_1 C5 C6 C7 C13 180.000 5.0 2 +32H const_6 BR1 C13 C7 C8 180.000 0.0 1 +32H const_7 C13 C7 C8 C12 0.000 0.0 1 +32H const_8 C4 C5 C6 C7 180.000 0.0 1 +32H const_9 C2 C1 C6 C5 0.000 0.0 1 +32H const_10 C14 C10 C9 O2 0.000 0.0 1 +32H sp2_sp2_2 C8 C9 O2 H6 180.000 5.0 2 +32H const_11 C12 C8 C9 O2 180.000 0.0 1 +32H const_12 BR1 C13 S1 C12 180.000 0.0 1 +32H const_13 S1 C12 C8 C7 0.000 0.0 1 +32H const_14 C6 C1 C2 C3 0.000 0.0 1 +32H const_15 C1 C2 C3 BR2 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -32H plan-1 BR1 0.020 -32H plan-1 C10 0.020 -32H plan-1 C11 0.020 -32H plan-1 C12 0.020 -32H plan-1 C13 0.020 -32H plan-1 C14 0.020 -32H plan-1 C6 0.020 -32H plan-1 C7 0.020 -32H plan-1 C8 0.020 -32H plan-1 C9 0.020 -32H plan-1 H5 0.020 -32H plan-1 N1 0.020 -32H plan-1 O1 0.020 -32H plan-1 O2 0.020 -32H plan-1 S1 0.020 -32H plan-2 BR2 0.020 -32H plan-2 C1 0.020 -32H plan-2 C2 0.020 -32H plan-2 C3 0.020 -32H plan-2 C4 0.020 -32H plan-2 C5 0.020 -32H plan-2 C6 0.020 -32H plan-2 C7 0.020 -32H plan-2 H1 0.020 -32H plan-2 H2 0.020 -32H plan-2 H3 0.020 -32H plan-2 H4 0.020 +32H plan-1 BR2 0.020 +32H plan-1 C1 0.020 +32H plan-1 C2 0.020 +32H plan-1 C3 0.020 +32H plan-1 C4 0.020 +32H plan-1 C5 0.020 +32H plan-1 C6 0.020 +32H plan-1 C7 0.020 +32H plan-1 H1 0.020 +32H plan-1 H2 0.020 +32H plan-1 H3 0.020 +32H plan-1 H4 0.020 +32H plan-2 C10 0.020 +32H plan-2 C11 0.020 +32H plan-2 C12 0.020 +32H plan-2 C14 0.020 +32H plan-2 C7 0.020 +32H plan-2 C8 0.020 +32H plan-2 C9 0.020 +32H plan-2 H5 0.020 +32H plan-2 N1 0.020 +32H plan-2 O1 0.020 +32H plan-2 O2 0.020 +32H plan-2 S1 0.020 +32H plan-3 BR1 0.020 +32H plan-3 C12 0.020 +32H plan-3 C13 0.020 +32H plan-3 C6 0.020 +32H plan-3 C7 0.020 +32H plan-3 C8 0.020 +32H plan-3 C9 0.020 +32H plan-3 N1 0.020 +32H plan-3 S1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +32H ring-1 C4 YES +32H ring-1 C6 YES +32H ring-1 C1 YES +32H ring-1 C2 YES +32H ring-1 C3 YES +32H ring-1 C5 YES +32H ring-2 C9 YES +32H ring-2 C8 YES +32H ring-2 C10 YES +32H ring-2 C11 YES +32H ring-2 N1 YES +32H ring-2 C12 YES +32H ring-3 C7 YES +32H ring-3 C13 YES +32H ring-3 C8 YES +32H ring-3 C12 YES +32H ring-3 S1 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -32H SMILES ACDLabs 12.01 Brc3ccc(c1c2C(O)=C(C#N)C(=O)Nc2sc1Br)cc3 -32H InChI InChI 1.03 InChI=1S/C14H6Br2N2O2S/c15-7-3-1-6(2-4-7)9-10-11(19)8(5-17)13(20)18-14(10)21-12(9)16/h1-4H,(H2,18,19,20) -32H InChIKey InChI 1.03 BLJQBTCHXOTSEZ-UHFFFAOYSA-N -32H SMILES_CANONICAL CACTVS 3.385 OC1=C(C#N)C(=O)Nc2sc(Br)c(c3ccc(Br)cc3)c12 -32H SMILES CACTVS 3.385 OC1=C(C#N)C(=O)Nc2sc(Br)c(c3ccc(Br)cc3)c12 -32H SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(ccc1c2c3c(sc2Br)NC(=O)C(=C3O)C#N)Br -32H SMILES "OpenEye OEToolkits" 1.7.6 c1cc(ccc1c2c3c(sc2Br)NC(=O)C(=C3O)C#N)Br +32H SMILES ACDLabs 12.01 "Brc3ccc(c1c2C(O)=C(C#N)C(=O)Nc2sc1Br)cc3" +32H InChI InChI 1.03 "InChI=1S/C14H6Br2N2O2S/c15-7-3-1-6(2-4-7)9-10-11(19)8(5-17)13(20)18-14(10)21-12(9)16/h1-4H,(H2,18,19,20)" +32H InChIKey InChI 1.03 BLJQBTCHXOTSEZ-UHFFFAOYSA-N +32H SMILES_CANONICAL CACTVS 3.385 "OC1=C(C#N)C(=O)Nc2sc(Br)c(c3ccc(Br)cc3)c12" +32H SMILES CACTVS 3.385 "OC1=C(C#N)C(=O)Nc2sc(Br)c(c3ccc(Br)cc3)c12" +32H SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2c3c(sc2Br)NC(=O)C(=C3O)C#N)Br" +32H SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2c3c(sc2Br)NC(=O)C(=C3O)C#N)Br" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -32H acedrg 243 "dictionary generator" -32H acedrg_database 11 "data source" -32H rdkit 2017.03.2 "Chemoinformatics tool" -32H refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +32H acedrg 326 "dictionary generator" +32H acedrg_database 12 "data source" +32H rdkit 2023.03.3 "Chemoinformatics tool" +32H servalcat 0.4.120 'optimization tool' diff --git a/3/32J.cif b/3/32J.cif index 78ffb88c2..ccae80da7 100644 --- a/3/32J.cif +++ b/3/32J.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,108 +7,153 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -32J 32J "2-chloro-4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile" NON-POLYMER 38 27 . -# +32J 32J "2-chloro-4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile" NON-POLYMER 38 27 . + data_comp_32J -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -32J C4 C CR6 0 42.426 -80.825 -38.643 -32J N2 N NSP 0 41.063 -82.848 -37.770 -32J C7 C CR5 0 46.241 -78.444 -40.243 -32J C6 C CR5 0 45.948 -79.740 -39.794 -32J C9 C CR16 0 46.964 -81.855 -40.645 -32J C13 C CR16 0 47.929 -80.811 -38.719 -32J C20 C CSP 0 41.671 -81.944 -38.136 -32J C8 C CR6 0 46.956 -80.812 -39.718 -32J C18 C CR16 0 50.943 -85.843 -38.396 -32J C16 C CR16 0 51.801 -85.079 -40.498 -32J C19 C CR6 0 49.978 -84.846 -38.430 -32J C1 C CR56 0 44.541 -79.875 -39.422 -32J C2 C CR56 0 43.845 -78.637 -39.619 -32J N1 N NR6 0 42.521 -78.506 -39.345 -32J C3 C CR6 0 41.774 -79.559 -38.859 -32J C5 C CR6 0 43.799 -80.970 -38.925 -32J S1 S S2 0 44.885 -77.476 -40.206 -32J C10 C CR16 0 47.910 -82.856 -40.571 -32J C11 C CR6 0 48.886 -82.863 -39.575 -32J C12 C CR16 0 48.871 -81.816 -38.653 -32J C14 C CR6 0 49.903 -83.943 -39.499 -32J C15 C CR16 0 50.837 -84.087 -40.527 -32J C17 C CR16 0 51.851 -85.957 -39.426 -32J O1 O OH1 0 49.089 -84.762 -37.384 -32J O2 O OH1 0 44.413 -82.183 -38.715 -32J O3 O O 0 40.569 -79.394 -38.623 -32J CL1 CL CL 0 47.725 -77.823 -40.776 -32J H1 H H 0 46.318 -81.875 -41.326 -32J H2 H H 0 47.943 -80.118 -38.085 -32J H3 H H 0 50.974 -86.438 -37.667 -32J H4 H H 0 52.422 -85.157 -41.204 -32J H5 H H 0 42.117 -77.729 -39.477 -32J H6 H H 0 47.895 -83.551 -41.209 -32J H7 H H 0 49.520 -81.794 -37.967 -32J H8 H H 0 50.807 -83.491 -41.259 -32J H9 H H 0 52.505 -86.636 -39.400 -32J H10 H H 0 49.379 -84.740 -36.573 -32J H11 H H 0 44.512 -82.483 -37.914 +32J C4 C4 C CR6 0 -0.147 -2.916 -3.930 +32J N2 N2 N NSP 0 0.005 -5.429 -3.378 +32J C7 C7 C CR5 0 -0.346 1.841 -3.267 +32J C6 C6 C CR5 0 -0.158 0.673 -2.458 +32J C9 C9 C CR16 0 0.889 0.190 -0.232 +32J C13 C13 C CR16 0 -1.079 1.509 -0.285 +32J C20 C20 C CSP 0 -0.062 -4.314 -3.622 +32J C8 C8 C CR6 0 -0.086 0.832 -0.987 +32J C18 C18 C CR16 0 0.737 0.480 5.614 +32J C16 C16 C CR16 0 -0.784 2.288 5.397 +32J C19 C19 C CR6 0 0.763 0.320 4.221 +32J C1 C1 C CR56 0 -0.189 -0.559 -3.255 +32J C2 C2 C CR56 0 -0.321 -0.284 -4.665 +32J N1 N1 N NH1 0 -0.360 -1.227 -5.639 +32J C3 C3 C CR6 0 -0.282 -2.555 -5.315 +32J C5 C5 C CR6 0 -0.096 -1.930 -2.917 +32J S1 S1 S S2 0 -0.423 1.419 -4.919 +32J C10 C10 C CR16 0 0.933 0.319 1.143 +32J C11 C11 C CR6 0 -0.021 1.045 1.867 +32J C12 C12 C CR16 0 -1.035 1.624 1.090 +32J C14 C14 C CR6 0 0.013 1.161 3.372 +32J C15 C15 C CR16 0 -0.768 2.135 4.024 +32J C17 C17 C CR16 0 -0.032 1.456 6.190 +32J O1 O1 O OH1 0 1.570 -0.702 3.766 +32J O2 O2 O OH1 0 0.021 -2.226 -1.590 +32J O3 O3 O O 0 -0.325 -3.398 -6.216 +32J CL1 CL1 CL CL 0 -0.367 3.500 -2.846 +32J H1 H1 H H 0 1.574 -0.282 -0.671 +32J H2 H2 H H 0 -1.774 1.930 -0.760 +32J H3 H3 H H 0 1.250 -0.090 6.159 +32J H4 H4 H H 0 -1.313 2.962 5.789 +32J H5 H5 H H 0 -0.450 -0.992 -6.492 +32J H6 H6 H H 0 1.645 -0.092 1.596 +32J H7 H7 H H 0 -1.719 2.120 1.507 +32J H8 H8 H H 0 -1.285 2.729 3.513 +32J H9 H9 H H 0 -0.043 1.555 7.129 +32J H10 H10 H H 0 1.989 -1.151 4.368 +32J H11 H11 H H 0 0.078 -3.054 -1.402 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +32J C4 C[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]O)(CN){1|H<1>,2|C<3>} +32J N2 N(CC[6a]) +32J C7 C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(Cl){1|N<3>,3|C<3>} +32J C6 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]Cl)(C[6a]C[6a]2){1|N<3>,1|O<2>,2|H<1>,3|C<3>} +32J C9 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +32J C13 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +32J C20 C(C[6a]C[6a]2)(N) +32J C8 C[6a](C[5a]C[5a,6a]C[5a])(C[6a]C[6a]H)2{1|Cl<1>,1|S<2>,2|H<1>,3|C<3>} +32J C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +32J C16 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +32J C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OH){2|H<1>,3|C<3>} +32J C1 C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]C[6a])(C[6a]C[6a]O){1|Cl<1>,1|C<2>,1|H<1>,3|C<3>} +32J C2 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a]H)(S[5a]C[5a]){1|Cl<1>,1|O<1>,1|O<2>,2|C<3>} +32J N1 N[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H){1|C<2>,3|C<3>} +32J C3 C[6a](N[6a]C[5a,6a]H)(C[6a]C[6a]C)(O){1|C<3>,1|O<2>,1|S<2>} +32J C5 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(OH){1|N<3>,1|O<1>,1|S<2>,2|C<3>} +32J S1 S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]Cl){1|H<1>,3|C<3>} +32J C10 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +32J C11 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|O<2>,3|C<3>,3|H<1>} +32J C12 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +32J C14 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]O){3|C<3>,4|H<1>} +32J C15 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +32J C17 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +32J O1 O(C[6a]C[6a]2)(H) +32J O2 O(C[6a]C[5a,6a]C[6a])(H) +32J O3 O(C[6a]C[6a]N[6a]) +32J CL1 Cl(C[5a]C[5a]S[5a]) +32J H1 H(C[6a]C[6a]2) +32J H2 H(C[6a]C[6a]2) +32J H3 H(C[6a]C[6a]2) +32J H4 H(C[6a]C[6a]2) +32J H5 H(N[6a]C[5a,6a]C[6a]) +32J H6 H(C[6a]C[6a]2) +32J H7 H(C[6a]C[6a]2) +32J H8 H(C[6a]C[6a]2) +32J H9 H(C[6a]C[6a]2) +32J H10 H(OC[6a]) +32J H11 H(OC[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -32J C16 C15 DOUBLE y 1.381 0.0100 1.381 0.0100 -32J C16 C17 SINGLE y 1.383 0.0123 1.383 0.0123 -32J C14 C15 SINGLE y 1.392 0.0100 1.392 0.0100 -32J C9 C10 DOUBLE y 1.376 0.0100 1.376 0.0100 -32J C10 C11 SINGLE y 1.392 0.0100 1.392 0.0100 -32J C9 C8 SINGLE y 1.391 0.0100 1.391 0.0100 -32J C3 O3 DOUBLE n 1.238 0.0100 1.238 0.0100 -32J C18 C17 DOUBLE y 1.375 0.0106 1.375 0.0106 -32J C2 S1 SINGLE y 1.695 0.0200 1.695 0.0200 -32J C7 S1 SINGLE y 1.695 0.0200 1.695 0.0200 -32J N1 C3 SINGLE y 1.376 0.0100 1.376 0.0100 -32J C2 N1 SINGLE y 1.354 0.0100 1.354 0.0100 -32J C4 C3 SINGLE y 1.437 0.0100 1.437 0.0100 -32J C1 C2 DOUBLE y 1.403 0.0200 1.403 0.0200 -32J C7 CL1 SINGLE n 1.695 0.0100 1.695 0.0100 -32J C7 C6 DOUBLE y 1.389 0.0200 1.389 0.0200 -32J C11 C14 SINGLE n 1.484 0.0100 1.484 0.0100 -32J C19 C14 DOUBLE y 1.396 0.0100 1.396 0.0100 -32J C11 C12 DOUBLE y 1.392 0.0100 1.392 0.0100 -32J C6 C1 SINGLE y 1.441 0.0132 1.441 0.0132 -32J C1 C5 SINGLE y 1.400 0.0159 1.400 0.0159 -32J C6 C8 SINGLE n 1.473 0.0100 1.473 0.0100 -32J C13 C8 DOUBLE y 1.391 0.0100 1.391 0.0100 -32J C4 C5 DOUBLE y 1.402 0.0133 1.402 0.0133 -32J C4 C20 SINGLE n 1.440 0.0102 1.440 0.0102 -32J C5 O2 SINGLE n 1.374 0.0155 1.374 0.0155 -32J N2 C20 TRIPLE n 1.149 0.0200 1.149 0.0200 -32J C13 C12 SINGLE y 1.376 0.0100 1.376 0.0100 -32J C18 C19 SINGLE y 1.384 0.0100 1.384 0.0100 -32J C19 O1 SINGLE n 1.374 0.0155 1.374 0.0155 -32J C9 H1 SINGLE n 1.082 0.0130 0.939 0.0154 -32J C13 H2 SINGLE n 1.082 0.0130 0.939 0.0154 -32J C18 H3 SINGLE n 1.082 0.0130 0.941 0.0179 -32J C16 H4 SINGLE n 1.082 0.0130 0.943 0.0180 -32J N1 H5 SINGLE n 1.016 0.0100 0.885 0.0200 -32J C10 H6 SINGLE n 1.082 0.0130 0.944 0.0200 -32J C12 H7 SINGLE n 1.082 0.0130 0.944 0.0200 -32J C15 H8 SINGLE n 1.082 0.0130 0.945 0.0186 -32J C17 H9 SINGLE n 1.082 0.0130 0.943 0.0183 -32J O1 H10 SINGLE n 0.966 0.0059 0.861 0.0200 -32J O2 H11 SINGLE n 0.966 0.0059 0.861 0.0200 +32J C16 C15 DOUBLE y 1.383 0.0114 1.383 0.0114 +32J C16 C17 SINGLE y 1.383 0.0129 1.383 0.0129 +32J C14 C15 SINGLE y 1.393 0.0119 1.393 0.0119 +32J C9 C10 DOUBLE y 1.381 0.0100 1.381 0.0100 +32J C10 C11 SINGLE y 1.393 0.0106 1.393 0.0106 +32J C9 C8 SINGLE y 1.392 0.0100 1.392 0.0100 +32J C3 O3 DOUBLE n 1.234 0.0120 1.234 0.0120 +32J C18 C17 DOUBLE y 1.376 0.0119 1.376 0.0119 +32J C2 S1 SINGLE y 1.733 0.0104 1.733 0.0104 +32J C7 S1 SINGLE y 1.723 0.0151 1.723 0.0151 +32J N1 C3 SINGLE y 1.373 0.0100 1.373 0.0100 +32J C2 N1 SINGLE y 1.360 0.0100 1.360 0.0100 +32J C4 C3 SINGLE y 1.439 0.0100 1.439 0.0100 +32J C1 C2 DOUBLE y 1.426 0.0200 1.426 0.0200 +32J C7 CL1 SINGLE n 1.711 0.0100 1.711 0.0100 +32J C7 C6 DOUBLE y 1.402 0.0200 1.402 0.0200 +32J C11 C14 SINGLE n 1.485 0.0100 1.485 0.0100 +32J C19 C14 DOUBLE y 1.396 0.0100 1.396 0.0100 +32J C11 C12 DOUBLE y 1.393 0.0106 1.393 0.0106 +32J C6 C1 SINGLE y 1.446 0.0116 1.446 0.0116 +32J C1 C5 SINGLE y 1.401 0.0128 1.401 0.0128 +32J C6 C8 SINGLE n 1.474 0.0100 1.474 0.0100 +32J C13 C8 DOUBLE y 1.392 0.0100 1.392 0.0100 +32J C4 C5 DOUBLE y 1.403 0.0127 1.403 0.0127 +32J C4 C20 SINGLE n 1.433 0.0100 1.433 0.0100 +32J C5 O2 SINGLE n 1.360 0.0154 1.360 0.0154 +32J N2 C20 TRIPLE n 1.143 0.0104 1.143 0.0104 +32J C13 C12 SINGLE y 1.381 0.0100 1.381 0.0100 +32J C18 C19 SINGLE y 1.387 0.0176 1.387 0.0176 +32J C19 O1 SINGLE n 1.369 0.0158 1.369 0.0158 +32J C9 H1 SINGLE n 1.085 0.0150 0.941 0.0128 +32J C13 H2 SINGLE n 1.085 0.0150 0.941 0.0128 +32J C18 H3 SINGLE n 1.085 0.0150 0.941 0.0175 +32J C16 H4 SINGLE n 1.085 0.0150 0.943 0.0175 +32J N1 H5 SINGLE n 1.013 0.0120 0.889 0.0200 +32J C10 H6 SINGLE n 1.085 0.0150 0.945 0.0145 +32J C12 H7 SINGLE n 1.085 0.0150 0.945 0.0145 +32J C15 H8 SINGLE n 1.085 0.0150 0.945 0.0190 +32J C17 H9 SINGLE n 1.085 0.0150 0.944 0.0200 +32J O1 H10 SINGLE n 0.966 0.0059 0.858 0.0200 +32J O2 H11 SINGLE n 0.966 0.0059 0.854 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -117,70 +161,71 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -32J C3 C4 C5 120.489 1.50 -32J C3 C4 C20 119.721 1.50 -32J C5 C4 C20 119.789 1.58 -32J S1 C7 CL1 122.471 3.00 -32J S1 C7 C6 108.491 3.00 -32J CL1 C7 C6 129.039 1.50 -32J C7 C6 C1 106.938 1.50 -32J C7 C6 C8 127.174 2.56 -32J C1 C6 C8 125.888 2.23 -32J C10 C9 C8 120.505 1.50 -32J C10 C9 H1 119.796 1.50 -32J C8 C9 H1 119.700 1.50 -32J C8 C13 C12 120.505 1.50 -32J C8 C13 H2 119.700 1.50 -32J C12 C13 H2 119.796 1.50 -32J C4 C20 N2 177.968 1.50 -32J C9 C8 C6 121.036 1.50 -32J C9 C8 C13 117.929 1.50 -32J C6 C8 C13 121.036 1.50 -32J C17 C18 C19 119.974 1.50 -32J C17 C18 H3 120.294 1.50 -32J C19 C18 H3 119.731 1.50 -32J C15 C16 C17 120.117 1.50 -32J C15 C16 H4 119.894 1.50 -32J C17 C16 H4 119.998 1.50 -32J C14 C19 C18 120.890 1.50 -32J C14 C19 O1 119.555 3.00 -32J C18 C19 O1 119.555 3.00 -32J C2 C1 C6 107.589 1.50 -32J C2 C1 C5 119.221 1.59 -32J C6 C1 C5 133.190 1.50 -32J S1 C2 N1 130.389 3.00 -32J S1 C2 C1 108.491 3.00 -32J N1 C2 C1 121.120 1.50 -32J C3 N1 C2 120.531 1.50 -32J C3 N1 H5 118.689 2.15 -32J C2 N1 H5 120.780 2.63 -32J O3 C3 N1 119.818 1.67 -32J O3 C3 C4 121.634 1.97 -32J N1 C3 C4 118.548 2.25 -32J C1 C5 C4 120.091 1.50 -32J C1 C5 O2 119.432 3.00 -32J C4 C5 O2 120.477 3.00 -32J C2 S1 C7 108.491 3.00 -32J C9 C10 C11 121.663 1.50 -32J C9 C10 H6 119.058 1.50 -32J C11 C10 H6 119.279 1.50 -32J C10 C11 C14 121.132 1.50 -32J C10 C11 C12 117.736 1.50 -32J C14 C11 C12 121.132 1.50 -32J C11 C12 C13 121.663 1.50 -32J C11 C12 H7 119.279 1.50 -32J C13 C12 H7 119.058 1.50 -32J C15 C14 C11 120.196 1.50 -32J C15 C14 C19 116.903 1.50 -32J C11 C14 C19 122.900 1.50 -32J C16 C15 C14 121.532 1.50 -32J C16 C15 H8 119.484 1.50 -32J C14 C15 H8 118.984 1.50 -32J C16 C17 C18 120.574 1.50 -32J C16 C17 H9 119.898 1.50 -32J C18 C17 H9 119.529 1.50 -32J C19 O1 H10 120.000 3.00 -32J C5 O2 H11 120.000 3.00 +32J C3 C4 C5 120.235 1.50 +32J C3 C4 C20 118.623 1.50 +32J C5 C4 C20 121.142 1.50 +32J S1 C7 CL1 119.779 1.64 +32J S1 C7 C6 111.194 1.50 +32J CL1 C7 C6 129.027 3.00 +32J C7 C6 C1 108.541 3.00 +32J C7 C6 C8 125.933 3.00 +32J C1 C6 C8 125.526 3.00 +32J C10 C9 C8 120.540 1.50 +32J C10 C9 H1 119.763 1.50 +32J C8 C9 H1 119.696 1.50 +32J C8 C13 C12 120.540 1.50 +32J C8 C13 H2 119.696 1.50 +32J C12 C13 H2 119.763 1.50 +32J C4 C20 N2 180.000 3.00 +32J C9 C8 C6 120.989 1.50 +32J C9 C8 C13 118.022 1.50 +32J C6 C8 C13 120.989 1.50 +32J C17 C18 C19 120.065 1.50 +32J C17 C18 H3 120.289 1.50 +32J C19 C18 H3 119.646 1.60 +32J C15 C16 C17 120.102 1.50 +32J C15 C16 H4 119.888 1.50 +32J C17 C16 H4 120.010 1.50 +32J C14 C19 C18 120.633 1.50 +32J C14 C19 O1 119.429 3.00 +32J C18 C19 O1 119.938 3.00 +32J C2 C1 C6 109.136 3.00 +32J C2 C1 C5 119.222 3.00 +32J C6 C1 C5 131.642 1.50 +32J S1 C2 N1 127.396 3.00 +32J S1 C2 C1 110.731 1.50 +32J N1 C2 C1 121.873 2.98 +32J C3 N1 C2 121.005 3.00 +32J C3 N1 H5 118.926 2.84 +32J C2 N1 H5 120.069 3.00 +32J O3 C3 N1 119.354 1.50 +32J O3 C3 C4 122.494 1.50 +32J N1 C3 C4 118.152 3.00 +32J C1 C5 C4 119.514 1.50 +32J C1 C5 O2 116.726 3.00 +32J C4 C5 O2 123.761 1.50 +32J C2 S1 C7 100.399 1.50 +32J C9 C10 C11 121.562 1.50 +32J C9 C10 H6 119.097 1.50 +32J C11 C10 H6 119.341 1.50 +32J C10 C11 C14 121.113 1.50 +32J C10 C11 C12 117.773 1.50 +32J C14 C11 C12 121.113 1.50 +32J C11 C12 C13 121.562 1.50 +32J C11 C12 H7 119.341 1.50 +32J C13 C12 H7 119.097 1.50 +32J C15 C14 C11 119.967 1.50 +32J C15 C14 C19 117.305 1.50 +32J C11 C14 C19 122.728 1.50 +32J C16 C15 C14 121.376 1.50 +32J C16 C15 H8 119.513 1.50 +32J C14 C15 H8 119.111 1.50 +32J C16 C17 C18 120.519 1.50 +32J C16 C17 H9 119.935 1.50 +32J C18 C17 H9 119.545 1.50 +32J C19 O1 H10 109.555 3.00 +32J C5 O2 H11 109.827 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -191,96 +236,133 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -32J const_44 O3 C3 C4 C20 0.000 10.0 2 -32J const_80 C20 C4 C5 O2 0.000 10.0 2 -32J other_tor_1 N2 C20 C4 C3 90.000 10.0 1 -32J const_38 C15 C14 C19 O1 180.000 10.0 2 -32J sp2_sp2_11 C14 C19 O1 H10 180.000 5.0 2 -32J const_53 C6 C1 C2 S1 0.000 10.0 2 -32J const_58 C2 C1 C5 O2 180.000 10.0 2 -32J const_51 S1 C2 N1 C3 180.000 10.0 2 -32J const_64 N1 C2 S1 C7 180.000 10.0 2 -32J const_47 O3 C3 N1 C2 180.000 10.0 2 -32J sp2_sp2_9 C1 C5 O2 H11 180.000 5.0 2 -32J const_sp2_sp2_6 C9 C10 C11 C14 180.000 5.0 2 -32J const_sp2_sp2_9 C10 C11 C12 C13 0.000 5.0 2 -32J sp2_sp2_1 C10 C11 C14 C15 180.000 5.0 2 -32J const_35 C11 C14 C15 C16 180.000 10.0 2 -32J const_62 CL1 C7 S1 C2 180.000 10.0 2 -32J const_74 C1 C6 C7 CL1 180.000 10.0 2 -32J const_65 C2 C1 C6 C7 0.000 10.0 2 -32J sp2_sp2_5 C7 C6 C8 C9 180.000 5.0 2 -32J const_sp2_sp2_1 C11 C10 C9 C8 0.000 5.0 2 -32J const_71 C6 C8 C9 C10 180.000 10.0 2 -32J const_13 C11 C12 C13 C8 0.000 10.0 2 -32J const_17 C12 C13 C8 C9 0.000 10.0 2 -32J const_82 C17 C18 C19 O1 180.000 10.0 2 -32J const_21 C16 C17 C18 C19 0.000 10.0 2 -32J const_29 C14 C15 C16 C17 0.000 10.0 2 -32J const_25 C15 C16 C17 C18 0.000 10.0 2 +32J const_0 O3 C3 C4 C20 0.000 0.0 1 +32J const_1 C20 C4 C5 O2 0.000 0.0 1 +32J const_2 C15 C14 C19 O1 180.000 0.0 1 +32J sp2_sp2_1 C14 C19 O1 H10 180.000 5.0 2 +32J const_3 C6 C1 C2 S1 0.000 0.0 1 +32J const_4 C2 C1 C5 O2 180.000 0.0 1 +32J const_5 S1 C2 N1 C3 180.000 0.0 1 +32J const_6 N1 C2 S1 C7 180.000 0.0 1 +32J const_7 O3 C3 N1 C2 180.000 0.0 1 +32J sp2_sp2_2 C1 C5 O2 H11 180.000 5.0 2 +32J const_8 C9 C10 C11 C14 180.000 0.0 1 +32J const_9 C10 C11 C12 C13 0.000 0.0 1 +32J sp2_sp2_3 C10 C11 C14 C15 180.000 5.0 2 +32J const_10 C11 C14 C15 C16 180.000 0.0 1 +32J const_11 CL1 C7 S1 C2 180.000 0.0 1 +32J const_12 C1 C6 C7 CL1 180.000 0.0 1 +32J const_13 C2 C1 C6 C7 0.000 0.0 1 +32J sp2_sp2_4 C7 C6 C8 C9 180.000 5.0 2 +32J const_14 C11 C10 C9 C8 0.000 0.0 1 +32J const_15 C6 C8 C9 C10 180.000 0.0 1 +32J const_16 C11 C12 C13 C8 0.000 0.0 1 +32J const_17 C12 C13 C8 C9 0.000 0.0 1 +32J const_18 C17 C18 C19 O1 180.000 0.0 1 +32J const_19 C16 C17 C18 C19 0.000 0.0 1 +32J const_20 C14 C15 C16 C17 0.000 0.0 1 +32J const_21 C15 C16 C17 C18 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -32J plan-1 C1 0.020 -32J plan-1 C2 0.020 -32J plan-1 C20 0.020 -32J plan-1 C3 0.020 -32J plan-1 C4 0.020 -32J plan-1 C5 0.020 -32J plan-1 C6 0.020 -32J plan-1 C7 0.020 -32J plan-1 C8 0.020 -32J plan-1 CL1 0.020 -32J plan-1 H5 0.020 -32J plan-1 N1 0.020 -32J plan-1 O2 0.020 -32J plan-1 O3 0.020 -32J plan-1 S1 0.020 -32J plan-2 C11 0.020 -32J plan-2 C14 0.020 -32J plan-2 C15 0.020 -32J plan-2 C16 0.020 -32J plan-2 C17 0.020 -32J plan-2 C18 0.020 -32J plan-2 C19 0.020 -32J plan-2 H3 0.020 -32J plan-2 H4 0.020 -32J plan-2 H8 0.020 -32J plan-2 H9 0.020 -32J plan-2 O1 0.020 -32J plan-3 C10 0.020 -32J plan-3 C11 0.020 -32J plan-3 C12 0.020 -32J plan-3 C13 0.020 -32J plan-3 C14 0.020 -32J plan-3 C6 0.020 -32J plan-3 C8 0.020 -32J plan-3 C9 0.020 -32J plan-3 H1 0.020 -32J plan-3 H2 0.020 -32J plan-3 H6 0.020 -32J plan-3 H7 0.020 +32J plan-1 C1 0.020 +32J plan-1 C2 0.020 +32J plan-1 C20 0.020 +32J plan-1 C3 0.020 +32J plan-1 C4 0.020 +32J plan-1 C5 0.020 +32J plan-1 C6 0.020 +32J plan-1 H5 0.020 +32J plan-1 N1 0.020 +32J plan-1 O2 0.020 +32J plan-1 O3 0.020 +32J plan-1 S1 0.020 +32J plan-2 C11 0.020 +32J plan-2 C14 0.020 +32J plan-2 C15 0.020 +32J plan-2 C16 0.020 +32J plan-2 C17 0.020 +32J plan-2 C18 0.020 +32J plan-2 C19 0.020 +32J plan-2 H3 0.020 +32J plan-2 H4 0.020 +32J plan-2 H8 0.020 +32J plan-2 H9 0.020 +32J plan-2 O1 0.020 +32J plan-3 C1 0.020 +32J plan-3 C2 0.020 +32J plan-3 C5 0.020 +32J plan-3 C6 0.020 +32J plan-3 C7 0.020 +32J plan-3 C8 0.020 +32J plan-3 CL1 0.020 +32J plan-3 N1 0.020 +32J plan-3 S1 0.020 +32J plan-4 C10 0.020 +32J plan-4 C11 0.020 +32J plan-4 C12 0.020 +32J plan-4 C13 0.020 +32J plan-4 C14 0.020 +32J plan-4 C6 0.020 +32J plan-4 C8 0.020 +32J plan-4 C9 0.020 +32J plan-4 H1 0.020 +32J plan-4 H2 0.020 +32J plan-4 H6 0.020 +32J plan-4 H7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +32J ring-1 C4 YES +32J ring-1 C1 YES +32J ring-1 C2 YES +32J ring-1 N1 YES +32J ring-1 C3 YES +32J ring-1 C5 YES +32J ring-2 C18 YES +32J ring-2 C16 YES +32J ring-2 C19 YES +32J ring-2 C14 YES +32J ring-2 C15 YES +32J ring-2 C17 YES +32J ring-3 C7 YES +32J ring-3 C6 YES +32J ring-3 C1 YES +32J ring-3 C2 YES +32J ring-3 S1 YES +32J ring-4 C9 YES +32J ring-4 C13 YES +32J ring-4 C8 YES +32J ring-4 C10 YES +32J ring-4 C11 YES +32J ring-4 C12 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -32J SMILES ACDLabs 12.01 N#CC4=C(O)c1c(sc(Cl)c1c3ccc(c2ccccc2O)cc3)NC4=O -32J InChI InChI 1.03 InChI=1S/C20H11ClN2O3S/c21-18-15(16-17(25)13(9-22)19(26)23-20(16)27-18)11-7-5-10(6-8-11)12-3-1-2-4-14(12)24/h1-8,24H,(H2,23,25,26) -32J InChIKey InChI 1.03 JGMADXMPAZATOC-UHFFFAOYSA-N -32J SMILES_CANONICAL CACTVS 3.385 Oc1ccccc1c2ccc(cc2)c3c(Cl)sc4NC(=O)C(=C(O)c34)C#N -32J SMILES CACTVS 3.385 Oc1ccccc1c2ccc(cc2)c3c(Cl)sc4NC(=O)C(=C(O)c34)C#N -32J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1ccc(c(c1)c2ccc(cc2)c3c4c(sc3Cl)NC(=O)C(=C4O)C#N)O -32J SMILES "OpenEye OEToolkits" 1.7.6 c1ccc(c(c1)c2ccc(cc2)c3c4c(sc3Cl)NC(=O)C(=C4O)C#N)O +32J SMILES ACDLabs 12.01 "N#CC4=C(O)c1c(sc(Cl)c1c3ccc(c2ccccc2O)cc3)NC4=O" +32J InChI InChI 1.03 "InChI=1S/C20H11ClN2O3S/c21-18-15(16-17(25)13(9-22)19(26)23-20(16)27-18)11-7-5-10(6-8-11)12-3-1-2-4-14(12)24/h1-8,24H,(H2,23,25,26)" +32J InChIKey InChI 1.03 JGMADXMPAZATOC-UHFFFAOYSA-N +32J SMILES_CANONICAL CACTVS 3.385 "Oc1ccccc1c2ccc(cc2)c3c(Cl)sc4NC(=O)C(=C(O)c34)C#N" +32J SMILES CACTVS 3.385 "Oc1ccccc1c2ccc(cc2)c3c(Cl)sc4NC(=O)C(=C(O)c34)C#N" +32J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)c2ccc(cc2)c3c4c(sc3Cl)NC(=O)C(=C4O)C#N)O" +32J SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)c2ccc(cc2)c3c4c(sc3Cl)NC(=O)C(=C4O)C#N)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -32J acedrg 243 "dictionary generator" -32J acedrg_database 11 "data source" -32J rdkit 2017.03.2 "Chemoinformatics tool" -32J refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +32J acedrg 326 "dictionary generator" +32J acedrg_database 12 "data source" +32J rdkit 2023.03.3 "Chemoinformatics tool" +32J servalcat 0.4.120 'optimization tool' diff --git a/3/32V.cif b/3/32V.cif index 41842a13a..2536ba90f 100644 --- a/3/32V.cif +++ b/3/32V.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,105 +7,149 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -32V 32V 2-(cyclopentylamino)-3-ethyl-7-ethynylthieno[3,2-d]pyrimidin-4(3H)-one NON-POLYMER 37 20 . -# +32V 32V "2-(cyclopentylamino)-3-ethyl-7-ethynylthieno[3,2-d]pyrimidin-4(3H)-one" NON-POLYMER 37 20 . + data_comp_32V -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -32V C1 C CR56 0 -44.656 26.986 0.155 -32V C2 C CR6 0 -45.057 24.822 1.799 -32V N1 N NR6 0 -44.054 24.770 0.816 -32V N2 N NRD6 0 -45.837 25.887 1.968 -32V C3 C CR56 0 -45.650 26.974 1.158 -32V C4 C CR6 0 -43.830 25.878 -0.037 -32V S1 S S2 0 -44.698 28.450 -0.643 -32V C5 C CR5 0 -46.392 28.199 1.199 -32V C6 C CR15 0 -45.956 29.102 0.243 -32V N3 N NH1 0 -45.243 23.751 2.600 -32V C7 C CSP 0 -47.453 28.471 2.105 -32V C8 C CSP 0 -48.369 28.686 2.818 -32V O1 O O 0 -42.943 25.816 -0.888 -32V C9 C CH2 0 -43.175 23.582 0.622 -32V C10 C CH1 0 -46.548 23.071 2.779 -32V C11 C CH2 0 -47.291 22.800 1.468 -32V C12 C CH2 0 -46.412 21.680 3.401 -32V C13 C CH3 0 -41.832 23.757 1.283 -32V C14 C CH2 0 -47.699 20.957 3.019 -32V C15 C CH2 0 -48.271 21.684 1.811 -32V H1 H H 0 -46.281 29.970 0.072 -32V H2 H H 0 -44.559 23.458 3.058 -32V H3 H H 0 -49.123 28.828 3.373 -32V H4 H H 0 -43.050 23.420 -0.331 -32V H5 H H 0 -43.611 22.792 0.986 -32V H6 H H 0 -47.123 23.627 3.362 -32V H7 H H 0 -47.765 23.600 1.166 -32V H8 H H 0 -46.670 22.517 0.769 -32V H9 H H 0 -46.322 21.742 4.372 -32V H10 H H 0 -45.632 21.214 3.041 -32V H11 H H 0 -41.275 22.983 1.099 -32V H12 H H 0 -41.949 23.847 2.242 -32V H13 H H 0 -41.398 24.553 0.937 -32V H14 H H 0 -48.335 20.978 3.762 -32V H15 H H 0 -47.514 20.023 2.799 -32V H16 H H 0 -48.366 21.070 1.056 -32V H17 H H 0 -49.151 22.055 2.020 +32V C1 C1 C CR56 0 -44.505 27.158 0.394 +32V C2 C2 C CR6 0 -44.976 24.590 1.313 +32V N1 N1 N NH0 0 -43.763 24.865 0.649 +32V N2 N2 N N20 0 -45.896 25.546 1.494 +32V C3 C3 C CR56 0 -45.685 26.820 1.051 +32V C4 C4 C CR6 0 -43.486 26.180 0.167 +32V S1 S1 S S2 0 -44.482 28.812 -0.061 +32V C5 C5 C CR5 0 -46.566 27.949 1.172 +32V C6 C6 C CR15 0 -46.031 29.088 0.608 +32V N3 N3 N NH1 0 -45.240 23.335 1.775 +32V C7 C7 C CSP 0 -47.850 27.905 1.800 +32V C8 C8 C CSP 0 -48.900 27.870 2.314 +32V O1 O1 O O 0 -42.425 26.430 -0.407 +32V C9 C9 C CH2 0 -42.696 23.859 0.410 +32V C10 C10 C CH1 0 -46.415 22.891 2.508 +32V C11 C11 C CH2 0 -47.586 22.506 1.608 +32V C12 C12 C CH2 0 -46.201 21.642 3.367 +32V C13 C13 C CH3 0 -41.759 23.719 1.587 +32V C14 C14 C CH2 0 -47.564 20.994 3.506 +32V C15 C15 C CH2 0 -48.426 21.532 2.409 +32V H1 H1 H H 0 -46.456 29.925 0.588 +32V H2 H2 H H 0 -44.679 22.702 1.617 +32V H3 H3 H H 0 -49.729 27.842 2.720 +32V H4 H4 H H 0 -42.180 24.100 -0.383 +32V H5 H5 H H 0 -43.100 22.994 0.214 +32V H6 H6 H H 0 -46.708 23.622 3.104 +32V H7 H7 H H 0 -48.111 23.298 1.370 +32V H8 H8 H H 0 -47.263 22.087 0.785 +32V H9 H9 H H 0 -45.845 21.886 4.246 +32V H10 H10 H H 0 -45.572 21.027 2.936 +32V H11 H11 H H 0 -41.083 23.052 1.388 +32V H12 H12 H H 0 -42.260 23.445 2.371 +32V H13 H13 H H 0 -41.328 24.570 1.763 +32V H14 H14 H H 0 -47.487 20.020 3.432 +32V H15 H15 H H 0 -47.954 21.205 4.380 +32V H16 H16 H H 0 -48.741 20.802 1.835 +32V H17 H17 H H 0 -49.210 21.985 2.784 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +32V C1 C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]O)(S[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>,1|H<1>} +32V C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a]C)(NC[5]H){1|O<1>,2|C<3>} +32V N1 N[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]N)(CCHH){1|C<3>,1|S<2>} +32V N2 N[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]N[6a]N){1|C<2>,1|C<4>,1|S<2>,2|C<3>} +32V C3 C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]C)(N[6a]C[6a]){1|H<1>,1|O<1>,2|N<3>} +32V C4 C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]C[6a]C)(O){1|N<2>,1|N<3>,2|C<3>} +32V S1 S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<2>,1|N<2>,1|N<3>,1|O<1>} +32V C5 C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]H)(CC){2|C<3>} +32V C6 C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H){1|C<3>,1|N<2>} +32V N3 N(C[6a]N[6a]2)(C[5]C[5]2H)(H) +32V C7 C(C[5a]C[5a,6a]C[5a])(CH) +32V C8 C(CC[5a])(H) +32V O1 O(C[6a]C[5a,6a]N[6a]) +32V C9 C(N[6a]C[6a]2)(CH3)(H)2 +32V C10 C[5](C[5]C[5]HH)2(NC[6a]H)(H){4|H<1>} +32V C11 C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{4|H<1>} +32V C12 C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{4|H<1>} +32V C13 C(CN[6a]HH)(H)3 +32V C14 C[5](C[5]C[5]HH)2(H)2{1|N<3>,3|H<1>} +32V C15 C[5](C[5]C[5]HH)2(H)2{1|N<3>,3|H<1>} +32V H1 H(C[5a]C[5a]S[5a]) +32V H2 H(NC[6a]C[5]) +32V H3 H(CC) +32V H4 H(CN[6a]CH) +32V H5 H(CN[6a]CH) +32V H6 H(C[5]C[5]2N) +32V H7 H(C[5]C[5]2H) +32V H8 H(C[5]C[5]2H) +32V H9 H(C[5]C[5]2H) +32V H10 H(C[5]C[5]2H) +32V H11 H(CCHH) +32V H12 H(CCHH) +32V H13 H(CCHH) +32V H14 H(C[5]C[5]2H) +32V H15 H(C[5]C[5]2H) +32V H16 H(C[5]C[5]2H) +32V H17 H(C[5]C[5]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -32V C4 O1 DOUBLE n 1.229 0.0100 1.229 0.0100 -32V C1 S1 SINGLE y 1.695 0.0200 1.695 0.0200 -32V S1 C6 SINGLE y 1.695 0.0200 1.695 0.0200 -32V C1 C4 SINGLE y 1.386 0.0172 1.386 0.0172 -32V N1 C4 SINGLE y 1.404 0.0100 1.404 0.0100 -32V N1 C9 SINGLE n 1.483 0.0100 1.483 0.0100 -32V C9 C13 SINGLE n 1.506 0.0134 1.506 0.0134 -32V C1 C3 DOUBLE y 1.399 0.0200 1.399 0.0200 -32V C2 N1 SINGLE y 1.394 0.0100 1.394 0.0100 -32V C5 C6 DOUBLE y 1.371 0.0200 1.371 0.0200 -32V C3 C5 SINGLE y 1.399 0.0200 1.399 0.0200 -32V N2 C3 SINGLE y 1.368 0.0100 1.368 0.0100 -32V C2 N2 DOUBLE y 1.323 0.0142 1.323 0.0142 -32V C2 N3 SINGLE n 1.346 0.0135 1.346 0.0135 -32V C11 C15 SINGLE n 1.523 0.0152 1.523 0.0152 -32V C10 C11 SINGLE n 1.532 0.0107 1.532 0.0107 -32V C5 C7 SINGLE n 1.421 0.0102 1.421 0.0102 -32V N3 C10 SINGLE n 1.475 0.0200 1.475 0.0200 -32V C7 C8 TRIPLE n 1.181 0.0200 1.181 0.0200 -32V C14 C15 SINGLE n 1.512 0.0200 1.512 0.0200 -32V C10 C12 SINGLE n 1.532 0.0107 1.532 0.0107 -32V C12 C14 SINGLE n 1.523 0.0152 1.523 0.0152 -32V C6 H1 SINGLE n 1.082 0.0130 0.942 0.0200 -32V N3 H2 SINGLE n 1.016 0.0100 0.873 0.0200 -32V C8 H3 SINGLE n 1.048 0.0100 0.944 0.0200 -32V C9 H4 SINGLE n 1.089 0.0100 0.975 0.0200 -32V C9 H5 SINGLE n 1.089 0.0100 0.975 0.0200 -32V C10 H6 SINGLE n 1.089 0.0100 0.990 0.0173 -32V C11 H7 SINGLE n 1.089 0.0100 0.977 0.0101 -32V C11 H8 SINGLE n 1.089 0.0100 0.977 0.0101 -32V C12 H9 SINGLE n 1.089 0.0100 0.977 0.0101 -32V C12 H10 SINGLE n 1.089 0.0100 0.977 0.0101 -32V C13 H11 SINGLE n 1.089 0.0100 0.971 0.0200 -32V C13 H12 SINGLE n 1.089 0.0100 0.971 0.0200 -32V C13 H13 SINGLE n 1.089 0.0100 0.971 0.0200 -32V C14 H14 SINGLE n 1.089 0.0100 0.978 0.0100 -32V C14 H15 SINGLE n 1.089 0.0100 0.978 0.0100 -32V C15 H16 SINGLE n 1.089 0.0100 0.978 0.0100 -32V C15 H17 SINGLE n 1.089 0.0100 0.978 0.0100 +32V C4 O1 DOUBLE n 1.231 0.0100 1.231 0.0100 +32V C1 S1 SINGLE y 1.725 0.0110 1.725 0.0110 +32V S1 C6 SINGLE y 1.722 0.0165 1.722 0.0165 +32V C1 C4 SINGLE y 1.432 0.0100 1.432 0.0100 +32V N1 C4 SINGLE y 1.414 0.0135 1.414 0.0135 +32V N1 C9 SINGLE n 1.476 0.0100 1.476 0.0100 +32V C9 C13 SINGLE n 1.508 0.0153 1.508 0.0153 +32V C1 C3 DOUBLE y 1.401 0.0162 1.401 0.0162 +32V C2 N1 SINGLE y 1.396 0.0100 1.396 0.0100 +32V C5 C6 DOUBLE y 1.361 0.0187 1.361 0.0187 +32V C3 C5 SINGLE y 1.408 0.0184 1.408 0.0184 +32V N2 C3 SINGLE y 1.368 0.0100 1.368 0.0100 +32V C2 N2 DOUBLE y 1.326 0.0181 1.326 0.0181 +32V C2 N3 SINGLE n 1.347 0.0116 1.347 0.0116 +32V C11 C15 SINGLE n 1.514 0.0200 1.514 0.0200 +32V C10 C11 SINGLE n 1.527 0.0143 1.527 0.0143 +32V C5 C7 SINGLE n 1.430 0.0100 1.430 0.0100 +32V N3 C10 SINGLE n 1.448 0.0100 1.448 0.0100 +32V C7 C8 TRIPLE n 1.170 0.0102 1.170 0.0102 +32V C14 C15 SINGLE n 1.494 0.0200 1.494 0.0200 +32V C10 C12 SINGLE n 1.527 0.0143 1.527 0.0143 +32V C12 C14 SINGLE n 1.514 0.0200 1.514 0.0200 +32V C6 H1 SINGLE n 1.085 0.0150 0.939 0.0155 +32V N3 H2 SINGLE n 1.013 0.0120 0.870 0.0200 +32V C8 H3 SINGLE n 1.044 0.0220 0.923 0.0200 +32V C9 H4 SINGLE n 1.092 0.0100 0.978 0.0177 +32V C9 H5 SINGLE n 1.092 0.0100 0.978 0.0177 +32V C10 H6 SINGLE n 1.092 0.0100 0.987 0.0197 +32V C11 H7 SINGLE n 1.092 0.0100 0.979 0.0104 +32V C11 H8 SINGLE n 1.092 0.0100 0.979 0.0104 +32V C12 H9 SINGLE n 1.092 0.0100 0.979 0.0104 +32V C12 H10 SINGLE n 1.092 0.0100 0.979 0.0104 +32V C13 H11 SINGLE n 1.092 0.0100 0.970 0.0200 +32V C13 H12 SINGLE n 1.092 0.0100 0.970 0.0200 +32V C13 H13 SINGLE n 1.092 0.0100 0.970 0.0200 +32V C14 H14 SINGLE n 1.092 0.0100 0.980 0.0101 +32V C14 H15 SINGLE n 1.092 0.0100 0.980 0.0101 +32V C15 H16 SINGLE n 1.092 0.0100 0.980 0.0101 +32V C15 H17 SINGLE n 1.092 0.0100 0.980 0.0101 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -114,76 +157,77 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -32V S1 C1 C4 131.100 3.00 -32V S1 C1 C3 108.136 3.00 -32V C4 C1 C3 120.764 1.92 -32V N1 C2 N2 122.259 1.50 -32V N1 C2 N3 117.659 1.50 -32V N2 C2 N3 120.082 1.50 -32V C4 N1 C9 116.600 1.50 -32V C4 N1 C2 120.729 1.50 -32V C9 N1 C2 122.671 1.50 -32V C3 N2 C2 117.090 2.40 -32V C1 C3 C5 107.721 1.70 -32V C1 C3 N2 123.444 1.50 -32V C5 C3 N2 128.835 1.99 -32V O1 C4 C1 125.747 1.50 -32V O1 C4 N1 118.540 1.50 -32V C1 C4 N1 115.713 1.50 -32V C1 S1 C6 108.136 3.00 -32V C6 C5 C3 107.870 1.50 -32V C6 C5 C7 126.209 2.48 -32V C3 C5 C7 125.920 1.71 -32V S1 C6 C5 108.136 3.00 -32V S1 C6 H1 122.971 3.00 -32V C5 C6 H1 128.892 2.15 -32V C2 N3 C10 123.292 2.76 -32V C2 N3 H2 118.085 1.84 -32V C10 N3 H2 118.623 1.72 -32V C5 C7 C8 177.524 1.50 -32V C7 C8 H3 180.000 3.00 -32V N1 C9 C13 112.051 1.50 -32V N1 C9 H4 108.980 1.50 -32V N1 C9 H5 108.980 1.50 -32V C13 C9 H4 109.451 1.50 -32V C13 C9 H5 109.451 1.50 -32V H4 C9 H5 107.920 1.92 -32V C11 C10 N3 112.360 2.19 -32V C11 C10 C12 104.374 1.55 -32V C11 C10 H6 108.708 1.50 -32V N3 C10 C12 112.360 2.19 -32V N3 C10 H6 108.828 1.83 -32V C12 C10 H6 108.708 1.50 -32V C15 C11 C10 104.866 1.82 -32V C15 C11 H7 110.871 1.50 -32V C15 C11 H8 110.871 1.50 -32V C10 C11 H7 110.783 1.50 -32V C10 C11 H8 110.783 1.50 -32V H7 C11 H8 108.887 1.50 -32V C10 C12 C14 104.866 1.82 -32V C10 C12 H9 110.783 1.50 -32V C10 C12 H10 110.783 1.50 -32V C14 C12 H9 110.871 1.50 -32V C14 C12 H10 110.871 1.50 -32V H9 C12 H10 108.887 1.50 -32V C9 C13 H11 109.639 1.67 -32V C9 C13 H12 109.639 1.67 -32V C9 C13 H13 109.639 1.67 -32V H11 C13 H12 109.243 2.31 -32V H11 C13 H13 109.243 2.31 -32V H12 C13 H13 109.243 2.31 -32V C15 C14 C12 105.632 1.63 -32V C15 C14 H14 110.679 1.50 -32V C15 C14 H15 110.679 1.50 -32V C12 C14 H14 110.660 1.50 -32V C12 C14 H15 110.660 1.50 -32V H14 C14 H15 108.634 1.62 -32V C11 C15 C14 105.632 1.63 -32V C11 C15 H16 110.660 1.50 -32V C11 C15 H17 110.660 1.50 -32V C14 C15 H16 110.679 1.50 -32V C14 C15 H17 110.679 1.50 -32V H16 C15 H17 108.634 1.62 +32V S1 C1 C4 125.880 3.00 +32V S1 C1 C3 113.151 1.50 +32V C4 C1 C3 120.969 2.23 +32V N1 C2 N2 122.610 1.50 +32V N1 C2 N3 117.252 1.89 +32V N2 C2 N3 120.139 1.50 +32V C4 N1 C9 116.464 1.50 +32V C4 N1 C2 121.076 1.50 +32V C9 N1 C2 122.459 1.50 +32V C3 N2 C2 117.709 3.00 +32V C1 C3 C5 109.492 1.50 +32V C1 C3 N2 122.259 1.50 +32V C5 C3 N2 128.250 1.50 +32V O1 C4 C1 124.507 1.50 +32V O1 C4 N1 120.115 1.50 +32V C1 C4 N1 115.378 1.50 +32V C1 S1 C6 97.084 1.50 +32V C6 C5 C3 108.502 1.50 +32V C6 C5 C7 125.491 3.00 +32V C3 C5 C7 126.007 3.00 +32V S1 C6 C5 111.771 3.00 +32V S1 C6 H1 123.189 1.50 +32V C5 C6 H1 125.040 3.00 +32V C2 N3 C10 122.965 3.00 +32V C2 N3 H2 118.600 3.00 +32V C10 N3 H2 118.435 3.00 +32V C5 C7 C8 180.000 3.00 +32V C7 C8 H3 180.000 3.00 +32V N1 C9 C13 112.082 1.50 +32V N1 C9 H4 108.972 1.50 +32V N1 C9 H5 108.972 1.50 +32V C13 C9 H4 109.327 1.50 +32V C13 C9 H5 109.327 1.50 +32V H4 C9 H5 107.898 2.07 +32V C11 C10 N3 113.970 1.50 +32V C11 C10 C12 104.014 1.78 +32V C11 C10 H6 108.761 1.57 +32V N3 C10 C12 113.970 1.50 +32V N3 C10 H6 109.007 1.89 +32V C12 C10 H6 108.761 1.57 +32V C15 C11 C10 105.112 3.00 +32V C15 C11 H7 110.837 1.50 +32V C15 C11 H8 110.837 1.50 +32V C10 C11 H7 110.749 1.50 +32V C10 C11 H8 110.749 1.50 +32V H7 C11 H8 108.844 1.50 +32V C10 C12 C14 105.112 3.00 +32V C10 C12 H9 110.749 1.50 +32V C10 C12 H10 110.749 1.50 +32V C14 C12 H9 110.837 1.50 +32V C14 C12 H10 110.837 1.50 +32V H9 C12 H10 108.844 1.50 +32V C9 C13 H11 109.562 1.50 +32V C9 C13 H12 109.562 1.50 +32V C9 C13 H13 109.562 1.50 +32V H11 C13 H12 109.281 3.00 +32V H11 C13 H13 109.281 3.00 +32V H12 C13 H13 109.281 3.00 +32V C15 C14 C12 106.120 3.00 +32V C15 C14 H14 110.565 1.50 +32V C15 C14 H15 110.565 1.50 +32V C12 C14 H14 110.628 1.50 +32V C12 C14 H15 110.628 1.50 +32V H14 C14 H15 108.604 1.88 +32V C11 C15 C14 106.120 3.00 +32V C11 C15 H16 110.628 1.50 +32V C11 C15 H17 110.628 1.50 +32V C14 C15 H16 110.565 1.50 +32V C14 C15 H17 110.565 1.50 +32V H16 C15 H17 108.604 1.88 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -194,27 +238,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -32V const_29 S1 C1 C3 C5 0.000 10.0 2 -32V const_sp2_sp2_4 S1 C1 C4 O1 0.000 5.0 2 -32V const_18 C4 C1 S1 C6 180.000 10.0 2 -32V other_tor_3 C5 C7 C8 H3 180.000 10.0 1 -32V sp3_sp3_37 H11 C13 C9 N1 180.000 10.0 3 -32V sp3_sp3_7 N3 C10 C11 C15 180.000 10.0 3 -32V sp3_sp3_49 N3 C10 C12 C14 60.000 10.0 3 -32V sp3_sp3_10 C10 C11 C15 C14 -60.000 10.0 3 -32V sp3_sp3_28 C10 C12 C14 C15 -60.000 10.0 3 -32V sp3_sp3_19 C12 C14 C15 C11 60.000 10.0 3 -32V const_12 N3 C2 N1 C9 0.000 10.0 2 -32V const_14 N3 C2 N2 C3 180.000 10.0 2 -32V sp2_sp2_1 N1 C2 N3 C10 180.000 5.0 2 -32V sp2_sp3_2 C4 N1 C9 C13 -90.000 10.0 6 -32V const_sp2_sp2_8 O1 C4 N1 C9 0.000 5.0 2 -32V const_15 C1 C3 N2 C2 0.000 10.0 2 -32V const_26 C1 C3 C5 C7 180.000 10.0 2 -32V const_19 C5 C6 S1 C1 0.000 10.0 2 -32V other_tor_1 C8 C7 C5 C6 90.000 10.0 1 -32V const_23 C7 C5 C6 S1 180.000 10.0 2 -32V sp2_sp3_8 C2 N3 C10 C11 120.000 10.0 6 +32V const_0 S1 C1 C3 C5 0.000 0.0 1 +32V const_1 S1 C1 C4 O1 0.000 0.0 1 +32V const_2 C4 C1 S1 C6 180.000 0.0 1 +32V sp3_sp3_1 H11 C13 C9 N1 180.000 10.0 3 +32V sp3_sp3_2 N3 C10 C11 C15 180.000 10.0 3 +32V sp3_sp3_3 N3 C10 C12 C14 60.000 10.0 3 +32V sp3_sp3_4 C10 C11 C15 C14 -60.000 10.0 3 +32V sp3_sp3_5 C10 C12 C14 C15 -60.000 10.0 3 +32V sp3_sp3_6 C12 C14 C15 C11 60.000 10.0 3 +32V const_3 N3 C2 N1 C9 0.000 0.0 1 +32V const_4 N3 C2 N2 C3 180.000 0.0 1 +32V sp2_sp2_1 N1 C2 N3 C10 180.000 5.0 2 +32V sp2_sp3_1 C4 N1 C9 C13 -90.000 20.0 6 +32V const_5 O1 C4 N1 C9 0.000 0.0 1 +32V const_6 C1 C3 N2 C2 0.000 0.0 1 +32V const_7 C1 C3 C5 C7 180.000 0.0 1 +32V const_8 C5 C6 S1 C1 0.000 0.0 1 +32V const_9 C7 C5 C6 S1 180.000 0.0 1 +32V sp2_sp3_2 C2 N3 C10 C11 120.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -223,49 +266,80 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -32V chir_1 C10 N3 C11 C12 both +32V chir_1 C10 N3 C11 C12 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -32V plan-1 C1 0.020 -32V plan-1 C2 0.020 -32V plan-1 C3 0.020 -32V plan-1 C4 0.020 -32V plan-1 C5 0.020 -32V plan-1 C6 0.020 -32V plan-1 C7 0.020 -32V plan-1 C9 0.020 -32V plan-1 H1 0.020 -32V plan-1 N1 0.020 -32V plan-1 N2 0.020 -32V plan-1 N3 0.020 -32V plan-1 O1 0.020 -32V plan-1 S1 0.020 -32V plan-2 C10 0.020 -32V plan-2 C2 0.020 -32V plan-2 H2 0.020 -32V plan-2 N3 0.020 +32V plan-1 C1 0.020 +32V plan-1 C2 0.020 +32V plan-1 C3 0.020 +32V plan-1 C4 0.020 +32V plan-1 C5 0.020 +32V plan-1 C9 0.020 +32V plan-1 N1 0.020 +32V plan-1 N2 0.020 +32V plan-1 N3 0.020 +32V plan-1 O1 0.020 +32V plan-1 S1 0.020 +32V plan-2 C1 0.020 +32V plan-2 C3 0.020 +32V plan-2 C4 0.020 +32V plan-2 C5 0.020 +32V plan-2 C6 0.020 +32V plan-2 C7 0.020 +32V plan-2 H1 0.020 +32V plan-2 N2 0.020 +32V plan-2 S1 0.020 +32V plan-3 C10 0.020 +32V plan-3 C2 0.020 +32V plan-3 H2 0.020 +32V plan-3 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +32V ring-1 C1 YES +32V ring-1 C2 YES +32V ring-1 N1 YES +32V ring-1 N2 YES +32V ring-1 C3 YES +32V ring-1 C4 YES +32V ring-2 C1 YES +32V ring-2 C3 YES +32V ring-2 S1 YES +32V ring-2 C5 YES +32V ring-2 C6 YES +32V ring-3 C10 NO +32V ring-3 C11 NO +32V ring-3 C12 NO +32V ring-3 C14 NO +32V ring-3 C15 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -32V SMILES ACDLabs 12.01 O=C1c3scc(C#C)c3N=C(N1CC)NC2CCCC2 -32V InChI InChI 1.03 InChI=1S/C15H17N3OS/c1-3-10-9-20-13-12(10)17-15(18(4-2)14(13)19)16-11-7-5-6-8-11/h1,9,11H,4-8H2,2H3,(H,16,17) -32V InChIKey InChI 1.03 OANQHUSHGBNVCN-UHFFFAOYSA-N -32V SMILES_CANONICAL CACTVS 3.385 CCN1C(=O)c2scc(C#C)c2N=C1NC3CCCC3 -32V SMILES CACTVS 3.385 CCN1C(=O)c2scc(C#C)c2N=C1NC3CCCC3 -32V SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 CCN1C(=O)c2c(c(cs2)C#C)N=C1NC3CCCC3 -32V SMILES "OpenEye OEToolkits" 1.9.2 CCN1C(=O)c2c(c(cs2)C#C)N=C1NC3CCCC3 +32V SMILES ACDLabs 12.01 "O=C1c3scc(C#C)c3N=C(N1CC)NC2CCCC2" +32V InChI InChI 1.03 "InChI=1S/C15H17N3OS/c1-3-10-9-20-13-12(10)17-15(18(4-2)14(13)19)16-11-7-5-6-8-11/h1,9,11H,4-8H2,2H3,(H,16,17)" +32V InChIKey InChI 1.03 OANQHUSHGBNVCN-UHFFFAOYSA-N +32V SMILES_CANONICAL CACTVS 3.385 "CCN1C(=O)c2scc(C#C)c2N=C1NC3CCCC3" +32V SMILES CACTVS 3.385 "CCN1C(=O)c2scc(C#C)c2N=C1NC3CCCC3" +32V SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN1C(=O)c2c(c(cs2)C#C)N=C1NC3CCCC3" +32V SMILES "OpenEye OEToolkits" 1.9.2 "CCN1C(=O)c2c(c(cs2)C#C)N=C1NC3CCCC3" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -32V acedrg 243 "dictionary generator" -32V acedrg_database 11 "data source" -32V rdkit 2017.03.2 "Chemoinformatics tool" -32V refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +32V acedrg 326 "dictionary generator" +32V acedrg_database 12 "data source" +32V rdkit 2023.03.3 "Chemoinformatics tool" +32V servalcat 0.4.120 'optimization tool' diff --git a/3/33G.cif b/3/33G.cif index 9aa97a077..22e1b1d23 100644 --- a/3/33G.cif +++ b/3/33G.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,137 +7,196 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -33G 33G "(4S)-6-amino-4-(5-cyano-3'-fluorobiphenyl-3-yl)-4-cyclobutyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile" NON-POLYMER 52 32 . -# +33G 33G "(4S)-6-amino-4-(5-cyano-3'-fluorobiphenyl-3-yl)-4-cyclobutyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile" NON-POLYMER 52 32 . + data_comp_33G -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -33G F32 F F 0 12.202 2.959 -95.527 -33G C30 C CR6 0 13.475 2.752 -95.098 -33G C29 C CR16 0 13.723 2.737 -93.738 -33G C28 C CR16 0 15.032 2.525 -93.319 -33G C27 C CR16 0 16.045 2.335 -94.249 -33G C31 C CR16 0 14.465 2.567 -96.038 -33G C26 C CR6 0 15.777 2.353 -95.619 -33G C22 C CR6 0 16.864 2.151 -96.612 -33G C21 C CR16 0 16.784 1.132 -97.560 -33G C20 C CR6 0 17.812 0.951 -98.486 -33G C24 C CSP 0 17.726 -0.103 -99.465 -33G N25 N NSP 0 17.619 -0.908 -100.282 -33G C19 C CR16 0 18.918 1.793 -98.462 -33G C23 C CR16 0 17.983 2.984 -96.602 -33G C18 C CR6 0 19.025 2.813 -97.519 -33G C4 C CT 0 20.246 3.786 -97.460 -33G C3 C CR6 0 19.783 5.215 -97.767 -33G C8 C CSP 0 18.881 5.439 -98.834 -33G N9 N NSP 0 18.187 5.623 -99.731 -33G C2 C CR6 0 20.225 6.326 -97.036 -33G N7 N NH2 0 19.925 7.613 -97.245 -33G C14 C CH1 0 21.492 3.600 -98.392 -33G C17 C CH2 0 22.234 2.244 -98.465 -33G C16 C CH2 0 22.240 2.330 -99.998 -33G C15 C CH2 0 21.360 3.586 -99.934 -33G C5 C CR56 0 20.884 3.762 -96.086 -33G C10 C CR5 0 21.245 2.756 -95.216 -33G C13 C CH3 0 21.149 1.273 -95.294 -33G N11 N NR5 0 21.769 3.376 -94.142 -33G N12 N NRD5 0 21.760 4.732 -94.281 -33G C6 C CR56 0 21.223 4.954 -95.463 -33G O1 O O2 0 21.045 6.221 -95.949 -33G H1 H H 0 13.025 2.868 -93.115 -33G H2 H H 0 15.232 2.509 -92.392 -33G H3 H H 0 16.930 2.192 -93.951 -33G H4 H H 0 14.256 2.584 -96.956 -33G H5 H H 0 16.031 0.566 -97.571 -33G H6 H H 0 19.605 1.658 -99.092 -33G H7 H H 0 18.035 3.673 -95.961 -33G H10 H H 0 19.546 8.079 -96.618 -33G H11 H H 0 20.109 7.984 -98.008 -33G H13 H H 0 22.152 4.299 -98.152 -33G H14 H H 0 23.127 2.269 -98.058 -33G H15 H H 0 21.716 1.493 -98.106 -33G H16 H H 0 21.806 1.561 -100.441 -33G H17 H H 0 23.135 2.489 -100.384 -33G H18 H H 0 21.758 4.374 -100.363 -33G H19 H H 0 20.440 3.454 -100.248 -33G H20 H H 0 21.192 0.901 -94.401 -33G H21 H H 0 21.884 0.928 -95.820 -33G H22 H H 0 20.311 1.021 -95.706 -33G H23 H H 0 22.090 2.964 -93.414 +33G F32 F1 F F 0 12.142 2.545 -95.356 +33G C30 C1 C CR6 0 13.444 2.705 -95.000 +33G C29 C2 C CR16 0 13.727 3.113 -93.725 +33G C28 C3 C CR16 0 15.052 3.268 -93.388 +33G C27 C4 C CR16 0 16.051 3.012 -94.308 +33G C31 C5 C CR16 0 14.409 2.434 -95.937 +33G C26 C6 C CR6 0 15.757 2.628 -95.621 +33G C22 C7 C CR6 0 16.856 2.319 -96.614 +33G C21 C8 C CR16 0 16.700 1.346 -97.604 +33G C20 C9 C CR6 0 17.712 1.090 -98.520 +33G C24 C10 C CSP 0 17.541 0.049 -99.502 +33G N25 N1 N NSP 0 17.406 -0.776 -100.281 +33G C19 C11 C CR16 0 18.875 1.846 -98.497 +33G C23 C12 C CR16 0 18.032 3.081 -96.642 +33G C18 C13 C CR6 0 19.068 2.853 -97.552 +33G C4 C14 C CT 0 20.356 3.743 -97.480 +33G C3 C15 C CR6 0 19.949 5.177 -97.842 +33G C8 C16 C CSP 0 19.052 5.380 -98.925 +33G N9 N2 N NSP 0 18.330 5.544 -99.797 +33G C2 C17 C CR6 0 20.445 6.272 -97.189 +33G N7 N3 N NH2 0 20.353 7.562 -97.545 +33G C14 C18 C CH1 0 21.677 3.510 -98.332 +33G C17 C19 C CH2 0 22.410 2.144 -98.406 +33G C16 C20 C CH2 0 22.513 2.235 -99.935 +33G C15 C21 C CH2 0 21.704 3.538 -99.885 +33G C5 C22 C CR56 0 20.878 3.739 -96.051 +33G C10 C23 C CR5 0 21.151 2.773 -95.099 +33G C13 C24 C CH3 0 21.026 1.291 -95.088 +33G N11 N4 N NH1 0 21.601 3.439 -94.021 +33G N12 N5 N N20 0 21.646 4.787 -94.201 +33G C6 C25 C CR56 0 21.215 4.941 -95.443 +33G O1 O1 O O 0 21.094 6.191 -95.984 +33G H1 H1 H H 0 13.040 3.281 -93.103 +33G H2 H2 H H 0 15.280 3.548 -92.515 +33G H3 H3 H H 0 16.951 3.130 -94.047 +33G H4 H4 H H 0 14.153 2.171 -96.807 +33G H5 H5 H H 0 15.918 0.815 -97.617 +33G H6 H6 H H 0 19.543 1.664 -99.128 +33G H7 H7 H H 0 18.143 3.769 -95.997 +33G H10 H10 H H 0 20.702 8.187 -97.043 +33G H11 H11 H H 0 19.954 7.796 -98.283 +33G H13 H13 H H 0 22.334 4.182 -98.017 +33G H14 H14 H H 0 23.284 2.143 -97.950 +33G H15 H15 H H 0 21.862 1.387 -98.094 +33G H16 H16 H H 0 23.436 2.348 -100.268 +33G H17 H17 H H 0 22.058 1.499 -100.412 +33G H18 H18 H H 0 20.809 3.465 -100.294 +33G H19 H19 H H 0 22.185 4.316 -100.254 +33G H20 H20 H H 0 21.843 0.901 -94.749 +33G H21 H21 H H 0 20.864 0.972 -95.986 +33G H22 H22 H H 0 20.288 1.035 -94.519 +33G H23 H23 H H 0 21.849 3.069 -93.265 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +33G F32 F(C[6a]C[6a]2) +33G C30 C[6a](C[6a]C[6a]H)2(F){1|H<1>,2|C<3>} +33G C29 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +33G C28 C[6a](C[6a]C[6a]H)2(H){1|F<1>,2|C<3>} +33G C27 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +33G C31 C[6a](C[6a]C[6a]2)(C[6a]C[6a]F)(H){2|H<1>,3|C<3>} +33G C26 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|F<1>,3|C<3>,3|H<1>} +33G C22 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<2>,1|C<4>,2|H<1>,3|C<3>} +33G C21 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +33G C20 C[6a](C[6a]C[6a]H)2(CN){1|C<4>,2|C<3>} +33G C24 C(C[6a]C[6a]2)(N) +33G N25 N(CC[6a]) +33G C19 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]C)(H){1|C<4>,2|H<1>,3|C<3>} +33G C23 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]2)(H){1|C<4>,2|H<1>,5|C<3>} +33G C18 C[6a](C[6]C[5a,6]C[4]C[6])(C[6a]C[6a]H)2{1|H<1>,2|C<2>,2|C<4>,5|C<3>} +33G C4 C[6](C[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[4]C[4]2H)(C[6]C[6]C){1|N<2>,1|O<2>,2|C<3>,2|C<4>,2|N<3>,6|H<1>} +33G C3 C[6](C[6]C[5a,6]C[6a]C[4])(C[6]O[6]N)(CN){1|H<1>,2|C<4>,4|C<3>} +33G C8 C(C[6]C[6]2)(N) +33G N9 N(CC[6]) +33G C2 C[6](O[6]C[5a,6])(C[6]C[6]C)(NHH){1|C<4>,1|N<2>,2|C<3>} +33G N7 N(C[6]C[6]O[6])(H)2 +33G C14 C[4](C[6]C[5a,6]C[6a]C[6])(C[4]C[4]HH)2(H){1|C<2>,2|H<1>,5|C<3>} +33G C17 C[4](C[4]C[4]C[6]H)(C[4]C[4]HH)(H)2{2|H<1>,3|C<3>} +33G C16 C[4](C[4]C[4]HH)2(H)2{1|C<4>,1|H<1>} +33G C15 C[4](C[4]C[4]C[6]H)(C[4]C[4]HH)(H)2{2|H<1>,3|C<3>} +33G C5 C[5a,6](C[6]C[6a]C[4]C[6])(C[5a,6]N[5a]O[6])(C[5a]N[5a]C){1|C<2>,2|C<4>,2|H<1>,3|C<3>} +33G C10 C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3){1|C<4>,1|O<2>,2|C<3>} +33G C13 C(C[5a]C[5a,6]N[5a])(H)3 +33G N11 N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<4>,1|O<2>} +33G N12 N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H){1|C<3>,2|C<4>} +33G C6 C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(O[6]C[6]){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +33G O1 O[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]N){1|C<2>,1|C<3>,1|C<4>,1|N<3>} +33G H1 H(C[6a]C[6a]2) +33G H2 H(C[6a]C[6a]2) +33G H3 H(C[6a]C[6a]2) +33G H4 H(C[6a]C[6a]2) +33G H5 H(C[6a]C[6a]2) +33G H6 H(C[6a]C[6a]2) +33G H7 H(C[6a]C[6a]2) +33G H10 H(NC[6]H) +33G H11 H(NC[6]H) +33G H13 H(C[4]C[4]2C[6]) +33G H14 H(C[4]C[4]2H) +33G H15 H(C[4]C[4]2H) +33G H16 H(C[4]C[4]2H) +33G H17 H(C[4]C[4]2H) +33G H18 H(C[4]C[4]2H) +33G H19 H(C[4]C[4]2H) +33G H20 H(CC[5a]HH) +33G H21 H(CC[5a]HH) +33G H22 H(CC[5a]HH) +33G H23 H(N[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -33G C24 N25 TRIPLE n 1.149 0.0200 1.149 0.0200 -33G C8 N9 TRIPLE n 1.149 0.0200 1.149 0.0200 -33G C16 C15 SINGLE n 1.535 0.0159 1.535 0.0159 -33G C17 C16 SINGLE n 1.535 0.0159 1.535 0.0159 -33G C20 C24 SINGLE n 1.441 0.0104 1.441 0.0104 -33G C3 C8 SINGLE n 1.413 0.0100 1.413 0.0100 -33G C14 C15 SINGLE n 1.546 0.0100 1.546 0.0100 -33G C20 C19 SINGLE y 1.387 0.0103 1.387 0.0103 -33G C21 C20 DOUBLE y 1.394 0.0100 1.394 0.0100 -33G C19 C18 DOUBLE y 1.386 0.0100 1.386 0.0100 -33G C2 N7 SINGLE n 1.337 0.0100 1.337 0.0100 -33G C14 C17 SINGLE n 1.546 0.0100 1.546 0.0100 -33G C3 C2 DOUBLE n 1.373 0.0200 1.373 0.0200 -33G C4 C3 SINGLE n 1.508 0.0178 1.508 0.0178 -33G C4 C14 SINGLE n 1.532 0.0200 1.532 0.0200 -33G C2 O1 SINGLE n 1.362 0.0100 1.362 0.0100 -33G C22 C21 SINGLE y 1.392 0.0100 1.392 0.0100 -33G C18 C4 SINGLE n 1.535 0.0169 1.535 0.0169 -33G C23 C18 SINGLE y 1.390 0.0100 1.390 0.0100 -33G C4 C5 SINGLE n 1.505 0.0155 1.505 0.0155 -33G C22 C23 DOUBLE y 1.392 0.0100 1.392 0.0100 -33G C26 C22 SINGLE n 1.486 0.0100 1.486 0.0100 -33G C6 O1 SINGLE n 1.368 0.0100 1.368 0.0100 -33G C5 C6 SINGLE y 1.388 0.0100 1.388 0.0100 -33G C5 C10 DOUBLE y 1.380 0.0100 1.380 0.0100 -33G N12 C6 DOUBLE y 1.314 0.0100 1.314 0.0100 -33G C31 C26 SINGLE y 1.390 0.0100 1.390 0.0100 -33G C30 C31 DOUBLE y 1.374 0.0106 1.374 0.0106 -33G C27 C26 DOUBLE y 1.392 0.0100 1.392 0.0100 -33G C10 C13 SINGLE n 1.487 0.0100 1.487 0.0100 -33G C10 N11 SINGLE y 1.348 0.0100 1.348 0.0100 -33G F32 C30 SINGLE n 1.359 0.0100 1.359 0.0100 -33G N11 N12 SINGLE y 1.361 0.0100 1.361 0.0100 -33G C30 C29 SINGLE y 1.372 0.0188 1.372 0.0188 -33G C28 C27 SINGLE y 1.384 0.0100 1.384 0.0100 -33G C29 C28 DOUBLE y 1.380 0.0172 1.380 0.0172 -33G C29 H1 SINGLE n 1.082 0.0130 0.945 0.0200 -33G C28 H2 SINGLE n 1.082 0.0130 0.948 0.0200 -33G C27 H3 SINGLE n 1.082 0.0130 0.945 0.0170 -33G C31 H4 SINGLE n 1.082 0.0130 0.942 0.0153 -33G C21 H5 SINGLE n 1.082 0.0130 0.942 0.0131 -33G C19 H6 SINGLE n 1.082 0.0130 0.945 0.0102 -33G C23 H7 SINGLE n 1.082 0.0130 0.942 0.0177 -33G N7 H10 SINGLE n 1.016 0.0100 0.868 0.0193 -33G N7 H11 SINGLE n 1.016 0.0100 0.868 0.0193 -33G C14 H13 SINGLE n 1.089 0.0100 0.988 0.0200 -33G C17 H14 SINGLE n 1.089 0.0100 0.982 0.0177 -33G C17 H15 SINGLE n 1.089 0.0100 0.982 0.0177 -33G C16 H16 SINGLE n 1.089 0.0100 0.988 0.0100 -33G C16 H17 SINGLE n 1.089 0.0100 0.988 0.0100 -33G C15 H18 SINGLE n 1.089 0.0100 0.982 0.0177 -33G C15 H19 SINGLE n 1.089 0.0100 0.982 0.0177 -33G C13 H20 SINGLE n 1.089 0.0100 0.968 0.0120 -33G C13 H21 SINGLE n 1.089 0.0100 0.968 0.0120 -33G C13 H22 SINGLE n 1.089 0.0100 0.968 0.0120 -33G N11 H23 SINGLE n 1.016 0.0100 0.896 0.0200 +33G C24 N25 TRIPLE n 1.143 0.0104 1.143 0.0104 +33G C8 N9 TRIPLE n 1.144 0.0144 1.144 0.0144 +33G C16 C15 SINGLE n 1.537 0.0140 1.537 0.0140 +33G C17 C16 SINGLE n 1.537 0.0140 1.537 0.0140 +33G C20 C24 SINGLE n 1.441 0.0105 1.441 0.0105 +33G C3 C8 SINGLE n 1.416 0.0100 1.416 0.0100 +33G C14 C15 SINGLE n 1.547 0.0100 1.547 0.0100 +33G C20 C19 SINGLE y 1.390 0.0100 1.390 0.0100 +33G C21 C20 DOUBLE y 1.391 0.0100 1.391 0.0100 +33G C19 C18 DOUBLE y 1.389 0.0100 1.389 0.0100 +33G C2 N7 SINGLE n 1.336 0.0100 1.336 0.0100 +33G C14 C17 SINGLE n 1.547 0.0100 1.547 0.0100 +33G C3 C2 DOUBLE n 1.358 0.0100 1.358 0.0100 +33G C4 C3 SINGLE n 1.522 0.0100 1.522 0.0100 +33G C4 C14 SINGLE n 1.538 0.0161 1.538 0.0161 +33G C2 O1 SINGLE n 1.368 0.0100 1.368 0.0100 +33G C22 C21 SINGLE y 1.392 0.0106 1.392 0.0106 +33G C18 C4 SINGLE n 1.536 0.0135 1.536 0.0135 +33G C23 C18 SINGLE y 1.390 0.0100 1.390 0.0100 +33G C4 C5 SINGLE n 1.502 0.0133 1.502 0.0133 +33G C22 C23 DOUBLE y 1.396 0.0100 1.396 0.0100 +33G C26 C22 SINGLE n 1.486 0.0138 1.486 0.0138 +33G C6 O1 SINGLE n 1.367 0.0100 1.367 0.0100 +33G C5 C6 SINGLE y 1.386 0.0100 1.386 0.0100 +33G C5 C10 DOUBLE y 1.381 0.0100 1.381 0.0100 +33G N12 C6 DOUBLE y 1.320 0.0100 1.320 0.0100 +33G C31 C26 SINGLE y 1.391 0.0100 1.391 0.0100 +33G C30 C31 DOUBLE y 1.373 0.0100 1.373 0.0100 +33G C27 C26 DOUBLE y 1.393 0.0106 1.393 0.0106 +33G C10 C13 SINGLE n 1.486 0.0100 1.486 0.0100 +33G C10 N11 SINGLE y 1.348 0.0100 1.348 0.0100 +33G F32 C30 SINGLE n 1.359 0.0121 1.359 0.0121 +33G N11 N12 SINGLE y 1.361 0.0100 1.361 0.0100 +33G C30 C29 SINGLE y 1.370 0.0100 1.370 0.0100 +33G C28 C27 SINGLE y 1.382 0.0100 1.382 0.0100 +33G C29 C28 DOUBLE y 1.378 0.0104 1.378 0.0104 +33G C29 H1 SINGLE n 1.085 0.0150 0.943 0.0200 +33G C28 H2 SINGLE n 1.085 0.0150 0.945 0.0200 +33G C27 H3 SINGLE n 1.085 0.0150 0.945 0.0176 +33G C31 H4 SINGLE n 1.085 0.0150 0.945 0.0163 +33G C21 H5 SINGLE n 1.085 0.0150 0.946 0.0103 +33G C19 H6 SINGLE n 1.085 0.0150 0.939 0.0102 +33G C23 H7 SINGLE n 1.085 0.0150 0.950 0.0100 +33G N7 H10 SINGLE n 1.013 0.0120 0.872 0.0200 +33G N7 H11 SINGLE n 1.013 0.0120 0.872 0.0200 +33G C14 H13 SINGLE n 1.092 0.0100 0.987 0.0200 +33G C17 H14 SINGLE n 1.092 0.0100 0.986 0.0200 +33G C17 H15 SINGLE n 1.092 0.0100 0.986 0.0200 +33G C16 H16 SINGLE n 1.092 0.0100 0.988 0.0100 +33G C16 H17 SINGLE n 1.092 0.0100 0.988 0.0100 +33G C15 H18 SINGLE n 1.092 0.0100 0.986 0.0200 +33G C15 H19 SINGLE n 1.092 0.0100 0.986 0.0200 +33G C13 H20 SINGLE n 1.092 0.0100 0.967 0.0110 +33G C13 H21 SINGLE n 1.092 0.0100 0.967 0.0110 +33G C13 H22 SINGLE n 1.092 0.0100 0.967 0.0110 +33G N11 H23 SINGLE n 1.013 0.0120 0.877 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -146,103 +204,104 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -33G C31 C30 F32 118.404 1.50 -33G C31 C30 C29 123.082 1.50 -33G F32 C30 C29 118.514 1.50 -33G C30 C29 C28 117.855 1.50 -33G C30 C29 H1 120.988 1.50 -33G C28 C29 H1 121.157 1.50 -33G C27 C28 C29 120.129 1.50 -33G C27 C28 H2 120.041 1.50 -33G C29 C28 H2 119.831 1.50 -33G C26 C27 C28 120.870 1.50 -33G C26 C27 H3 119.486 1.50 -33G C28 C27 H3 119.644 1.50 -33G C26 C31 C30 119.629 1.50 -33G C26 C31 H4 120.226 1.50 -33G C30 C31 H4 120.145 1.50 -33G C22 C26 C31 120.566 1.50 -33G C22 C26 C27 120.999 1.50 -33G C31 C26 C27 118.435 1.50 -33G C21 C22 C23 118.958 1.50 -33G C21 C22 C26 120.821 1.50 -33G C23 C22 C26 120.221 1.50 -33G C20 C21 C22 120.669 1.50 -33G C20 C21 H5 119.995 1.50 -33G C22 C21 H5 119.337 1.50 -33G C24 C20 C19 120.065 1.50 -33G C24 C20 C21 120.065 1.50 -33G C19 C20 C21 119.871 1.50 -33G N25 C24 C20 177.968 1.50 -33G C20 C19 C18 120.856 1.50 -33G C20 C19 H6 119.750 1.50 -33G C18 C19 H6 119.394 1.50 -33G C18 C23 C22 120.430 1.53 -33G C18 C23 H7 119.786 1.50 -33G C22 C23 H7 119.784 1.50 -33G C19 C18 C4 120.392 1.50 -33G C19 C18 C23 119.216 1.50 -33G C4 C18 C23 120.392 1.50 -33G C3 C4 C14 109.471 3.00 -33G C3 C4 C18 111.501 2.34 -33G C3 C4 C5 110.054 2.92 -33G C14 C4 C18 109.471 3.00 -33G C14 C4 C5 109.471 3.00 -33G C18 C4 C5 112.967 1.87 -33G C8 C3 C2 118.787 1.50 -33G C8 C3 C4 119.591 2.34 -33G C2 C3 C4 121.623 3.00 -33G N9 C8 C3 177.512 1.74 -33G N7 C2 C3 127.668 1.50 -33G N7 C2 O1 109.961 1.50 -33G C3 C2 O1 122.371 1.50 -33G C2 N7 H10 120.064 1.50 -33G C2 N7 H11 120.064 1.50 -33G H10 N7 H11 119.872 1.63 -33G C15 C14 C17 88.325 1.50 -33G C15 C14 C4 119.685 2.39 -33G C15 C14 H13 109.788 1.61 -33G C17 C14 C4 119.685 2.39 -33G C17 C14 H13 109.788 1.61 -33G C4 C14 H13 110.081 2.04 -33G C16 C17 C14 89.001 1.50 -33G C16 C17 H14 114.223 1.78 -33G C16 C17 H15 114.223 1.78 -33G C14 C17 H14 113.306 1.50 -33G C14 C17 H15 113.306 1.50 -33G H14 C17 H15 110.546 1.50 -33G C15 C16 C17 89.467 1.50 -33G C15 C16 H16 114.223 1.78 -33G C15 C16 H17 114.223 1.78 -33G C17 C16 H16 114.223 1.78 -33G C17 C16 H17 114.223 1.78 -33G H16 C16 H17 110.794 1.50 -33G C16 C15 C14 89.001 1.50 -33G C16 C15 H18 114.223 1.78 -33G C16 C15 H19 114.223 1.78 -33G C14 C15 H18 113.306 1.50 -33G C14 C15 H19 113.306 1.50 -33G H18 C15 H19 110.546 1.50 -33G C4 C5 C6 121.834 2.35 -33G C4 C5 C10 130.501 2.34 -33G C6 C5 C10 107.665 1.55 -33G C5 C10 C13 131.339 1.50 -33G C5 C10 N11 107.310 1.50 -33G C13 C10 N11 121.351 1.50 -33G C10 C13 H20 109.478 1.50 -33G C10 C13 H21 109.478 1.50 -33G C10 C13 H22 109.478 1.50 -33G H20 C13 H21 109.368 1.50 -33G H20 C13 H22 109.368 1.50 -33G H21 C13 H22 109.368 1.50 -33G C10 N11 N12 112.225 1.50 -33G C10 N11 H23 125.125 1.50 -33G N12 N11 H23 122.650 2.50 -33G C6 N12 N11 103.788 1.50 -33G O1 C6 C5 129.409 1.70 -33G O1 C6 N12 121.580 1.50 -33G C5 C6 N12 109.011 2.33 -33G C2 O1 C6 115.727 1.50 +33G C31 C30 F32 118.135 1.50 +33G C31 C30 C29 123.280 1.50 +33G F32 C30 C29 118.585 1.50 +33G C30 C29 C28 117.894 1.50 +33G C30 C29 H1 120.961 1.50 +33G C28 C29 H1 121.145 1.50 +33G C27 C28 C29 120.710 1.50 +33G C27 C28 H2 119.753 1.50 +33G C29 C28 H2 119.537 1.50 +33G C26 C27 C28 120.792 1.50 +33G C26 C27 H3 119.530 1.50 +33G C28 C27 H3 119.678 1.50 +33G C26 C31 C30 119.086 1.50 +33G C26 C31 H4 120.499 1.50 +33G C30 C31 H4 120.416 1.50 +33G C22 C26 C31 120.749 1.50 +33G C22 C26 C27 121.014 1.50 +33G C31 C26 C27 118.238 1.50 +33G C21 C22 C23 118.833 1.50 +33G C21 C22 C26 120.817 1.50 +33G C23 C22 C26 120.350 1.50 +33G C20 C21 C22 120.892 1.50 +33G C20 C21 H5 119.862 1.50 +33G C22 C21 H5 119.246 1.50 +33G C24 C20 C19 120.406 1.50 +33G C24 C20 C21 119.908 1.50 +33G C19 C20 C21 119.686 1.50 +33G N25 C24 C20 180.000 3.00 +33G C20 C19 C18 121.088 1.50 +33G C20 C19 H6 119.622 1.50 +33G C18 C19 H6 119.291 1.50 +33G C18 C23 C22 120.458 3.00 +33G C18 C23 H7 119.708 1.50 +33G C22 C23 H7 119.834 1.50 +33G C19 C18 C4 120.479 1.88 +33G C19 C18 C23 119.043 1.50 +33G C4 C18 C23 120.479 1.88 +33G C3 C4 C14 110.372 3.00 +33G C3 C4 C18 111.567 3.00 +33G C3 C4 C5 109.066 3.00 +33G C14 C4 C18 113.710 3.00 +33G C14 C4 C5 110.233 3.00 +33G C18 C4 C5 112.867 3.00 +33G C8 C3 C2 119.117 1.50 +33G C8 C3 C4 118.791 1.50 +33G C2 C3 C4 122.092 3.00 +33G N9 C8 C3 180.000 3.00 +33G N7 C2 C3 127.521 1.50 +33G N7 C2 O1 109.594 1.50 +33G C3 C2 O1 122.885 1.50 +33G C2 N7 H10 120.116 1.96 +33G C2 N7 H11 120.116 1.96 +33G H10 N7 H11 119.768 3.00 +33G C15 C14 C17 88.666 3.00 +33G C15 C14 C4 118.988 3.00 +33G C15 C14 H13 108.521 1.50 +33G C17 C14 C4 118.988 3.00 +33G C17 C14 H13 108.521 1.50 +33G C4 C14 H13 109.475 2.48 +33G C16 C17 C14 89.300 3.00 +33G C16 C17 H14 114.094 1.96 +33G C16 C17 H15 114.094 1.96 +33G C14 C17 H14 113.656 1.50 +33G C14 C17 H15 113.656 1.50 +33G H14 C17 H15 110.656 1.67 +33G C15 C16 C17 89.190 1.55 +33G C15 C16 H16 114.094 1.96 +33G C15 C16 H17 114.094 1.96 +33G C17 C16 H16 114.094 1.96 +33G C17 C16 H17 114.094 1.96 +33G H16 C16 H17 110.766 1.50 +33G C16 C15 C14 89.300 3.00 +33G C16 C15 H18 114.094 1.96 +33G C16 C15 H19 114.094 1.96 +33G C14 C15 H18 113.656 1.50 +33G C14 C15 H19 113.656 1.50 +33G H18 C15 H19 110.656 1.67 +33G C4 C5 C6 123.163 3.00 +33G C4 C5 C10 130.899 3.00 +33G C6 C5 C10 105.937 1.50 +33G C5 C10 C13 131.602 1.50 +33G C5 C10 N11 107.009 1.50 +33G C13 C10 N11 121.389 1.50 +33G C10 C13 H20 109.472 1.50 +33G C10 C13 H21 109.472 1.50 +33G C10 C13 H22 109.472 1.50 +33G H20 C13 H21 109.401 1.50 +33G H20 C13 H22 109.401 1.50 +33G H21 C13 H22 109.401 1.50 +33G C10 N11 N12 113.653 1.50 +33G C10 N11 H23 124.988 3.00 +33G N12 N11 H23 121.360 3.00 +33G C6 N12 N11 101.985 1.50 +33G O1 C6 C5 127.657 1.50 +33G O1 C6 N12 120.927 1.50 +33G C5 C6 N12 111.416 1.50 +33G C2 O1 C6 115.413 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -253,39 +312,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -33G const_27 C4 C18 C19 C20 180.000 10.0 2 -33G const_29 C19 C18 C23 C22 0.000 10.0 2 -33G sp2_sp3_7 C19 C18 C4 C3 150.000 10.0 6 -33G sp2_sp3_5 C8 C3 C4 C14 -60.000 10.0 6 -33G sp3_sp3_40 C15 C14 C4 C3 60.000 10.0 3 -33G sp2_sp3_13 C6 C5 C4 C3 0.000 10.0 6 -33G other_tor_3 N9 C8 C3 C2 90.000 10.0 1 -33G sp2_sp2_4 N7 C2 C3 C8 0.000 5.0 2 -33G sp2_sp2_9 C3 C2 N7 H10 180.000 5.0 2 -33G sp2_sp2_6 N7 C2 O1 C6 180.000 5.0 2 -33G const_62 C28 C29 C30 F32 180.000 10.0 2 -33G const_35 F32 C30 C31 C26 180.000 10.0 2 -33G sp3_sp3_28 C15 C14 C17 C16 180.000 10.0 3 -33G sp3_sp3_1 C17 C14 C15 C16 60.000 10.0 3 -33G sp3_sp3_19 C15 C16 C17 C14 60.000 10.0 3 -33G sp3_sp3_10 C14 C15 C16 C17 -60.000 10.0 3 -33G const_60 C13 C10 C5 C4 0.000 10.0 2 -33G const_sp2_sp2_1 C4 C5 C6 O1 0.000 5.0 2 -33G sp2_sp3_19 C5 C10 C13 H20 150.000 10.0 6 -33G const_11 C13 C10 N11 N12 180.000 10.0 2 -33G const_sp2_sp2_7 C10 N11 N12 C6 0.000 5.0 2 -33G const_sp2_sp2_6 O1 C6 N12 N11 180.000 5.0 2 -33G const_49 C27 C28 C29 C30 0.000 10.0 2 -33G sp2_sp2_7 C5 C6 O1 C2 0.000 5.0 2 -33G const_45 C26 C27 C28 C29 0.000 10.0 2 -33G const_43 C22 C26 C27 C28 180.000 10.0 2 -33G const_39 C22 C26 C31 C30 180.000 10.0 2 -33G sp2_sp2_13 C21 C22 C26 C31 180.000 5.0 2 -33G const_53 C21 C22 C23 C18 0.000 10.0 2 -33G const_13 C20 C21 C22 C23 0.000 10.0 2 -33G const_19 C24 C20 C21 C22 180.000 10.0 2 -33G other_tor_1 N25 C24 C20 C19 90.000 10.0 1 -33G const_22 C18 C19 C20 C24 180.000 10.0 2 +33G const_0 C4 C18 C19 C20 180.000 0.0 1 +33G const_1 C19 C18 C23 C22 0.000 0.0 1 +33G sp2_sp3_1 C19 C18 C4 C3 150.000 20.0 6 +33G sp2_sp3_2 C8 C3 C4 C14 -60.000 20.0 6 +33G sp3_sp3_1 C15 C14 C4 C3 60.000 10.0 3 +33G sp2_sp3_3 C6 C5 C4 C3 0.000 20.0 6 +33G sp2_sp2_1 N7 C2 C3 C8 0.000 5.0 1 +33G sp2_sp2_2 C3 C2 N7 H10 180.000 5.0 2 +33G sp2_sp2_3 N7 C2 O1 C6 180.000 5.0 1 +33G const_2 C28 C29 C30 F32 180.000 0.0 1 +33G const_3 F32 C30 C31 C26 180.000 0.0 1 +33G sp3_sp3_2 C15 C14 C17 C16 180.000 10.0 3 +33G sp3_sp3_3 C17 C14 C15 C16 60.000 10.0 3 +33G sp3_sp3_4 C15 C16 C17 C14 60.000 10.0 3 +33G sp3_sp3_5 C14 C15 C16 C17 -60.000 10.0 3 +33G const_4 C13 C10 C5 C4 0.000 0.0 1 +33G const_5 C4 C5 C6 O1 0.000 0.0 1 +33G sp2_sp3_4 C5 C10 C13 H20 150.000 20.0 6 +33G const_6 C13 C10 N11 N12 180.000 0.0 1 +33G const_7 C10 N11 N12 C6 0.000 0.0 1 +33G const_8 O1 C6 N12 N11 180.000 0.0 1 +33G const_9 C27 C28 C29 C30 0.000 0.0 1 +33G sp2_sp2_4 C5 C6 O1 C2 0.000 5.0 1 +33G const_10 C26 C27 C28 C29 0.000 0.0 1 +33G const_11 C22 C26 C27 C28 180.000 0.0 1 +33G const_12 C22 C26 C31 C30 180.000 0.0 1 +33G sp2_sp2_5 C21 C22 C26 C31 180.000 5.0 2 +33G const_13 C21 C22 C23 C18 0.000 0.0 1 +33G const_14 C20 C21 C22 C23 0.000 0.0 1 +33G const_15 C24 C20 C21 C22 180.000 0.0 1 +33G const_16 C18 C19 C20 C24 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -294,77 +352,113 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -33G chir_1 C4 C5 C3 C18 positive -33G chir_2 C14 C4 C15 C17 both +33G chir_1 C4 C5 C3 C18 positive +33G chir_2 C14 C4 C15 C17 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -33G plan-1 C18 0.020 -33G plan-1 C19 0.020 -33G plan-1 C20 0.020 -33G plan-1 C21 0.020 -33G plan-1 C22 0.020 -33G plan-1 C23 0.020 -33G plan-1 C24 0.020 -33G plan-1 C26 0.020 -33G plan-1 C4 0.020 -33G plan-1 H5 0.020 -33G plan-1 H6 0.020 -33G plan-1 H7 0.020 -33G plan-2 C22 0.020 -33G plan-2 C26 0.020 -33G plan-2 C27 0.020 -33G plan-2 C28 0.020 -33G plan-2 C29 0.020 -33G plan-2 C30 0.020 -33G plan-2 C31 0.020 -33G plan-2 F32 0.020 -33G plan-2 H1 0.020 -33G plan-2 H2 0.020 -33G plan-2 H3 0.020 -33G plan-2 H4 0.020 -33G plan-3 C10 0.020 -33G plan-3 C13 0.020 -33G plan-3 C4 0.020 -33G plan-3 C5 0.020 -33G plan-3 C6 0.020 -33G plan-3 H23 0.020 -33G plan-3 N11 0.020 -33G plan-3 N12 0.020 -33G plan-3 O1 0.020 -33G plan-4 C2 0.020 -33G plan-4 C3 0.020 -33G plan-4 C4 0.020 -33G plan-4 C8 0.020 -33G plan-5 C2 0.020 -33G plan-5 C3 0.020 -33G plan-5 N7 0.020 -33G plan-5 O1 0.020 -33G plan-6 C2 0.020 -33G plan-6 H10 0.020 -33G plan-6 H11 0.020 -33G plan-6 N7 0.020 +33G plan-1 C18 0.020 +33G plan-1 C19 0.020 +33G plan-1 C20 0.020 +33G plan-1 C21 0.020 +33G plan-1 C22 0.020 +33G plan-1 C23 0.020 +33G plan-1 C24 0.020 +33G plan-1 C26 0.020 +33G plan-1 C4 0.020 +33G plan-1 H5 0.020 +33G plan-1 H6 0.020 +33G plan-1 H7 0.020 +33G plan-2 C22 0.020 +33G plan-2 C26 0.020 +33G plan-2 C27 0.020 +33G plan-2 C28 0.020 +33G plan-2 C29 0.020 +33G plan-2 C30 0.020 +33G plan-2 C31 0.020 +33G plan-2 F32 0.020 +33G plan-2 H1 0.020 +33G plan-2 H2 0.020 +33G plan-2 H3 0.020 +33G plan-2 H4 0.020 +33G plan-3 C10 0.020 +33G plan-3 C13 0.020 +33G plan-3 C4 0.020 +33G plan-3 C5 0.020 +33G plan-3 C6 0.020 +33G plan-3 H23 0.020 +33G plan-3 N11 0.020 +33G plan-3 N12 0.020 +33G plan-3 O1 0.020 +33G plan-4 C2 0.020 +33G plan-4 C3 0.020 +33G plan-4 C4 0.020 +33G plan-4 C8 0.020 +33G plan-5 C2 0.020 +33G plan-5 C3 0.020 +33G plan-5 N7 0.020 +33G plan-5 O1 0.020 +33G plan-6 C2 0.020 +33G plan-6 H10 0.020 +33G plan-6 H11 0.020 +33G plan-6 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +33G ring-1 C22 YES +33G ring-1 C21 YES +33G ring-1 C20 YES +33G ring-1 C19 YES +33G ring-1 C23 YES +33G ring-1 C18 YES +33G ring-2 C4 NO +33G ring-2 C3 NO +33G ring-2 C2 NO +33G ring-2 C5 NO +33G ring-2 C6 NO +33G ring-2 O1 NO +33G ring-3 C30 YES +33G ring-3 C29 YES +33G ring-3 C28 YES +33G ring-3 C27 YES +33G ring-3 C31 YES +33G ring-3 C26 YES +33G ring-4 C14 NO +33G ring-4 C17 NO +33G ring-4 C16 NO +33G ring-4 C15 NO +33G ring-5 C5 YES +33G ring-5 C10 YES +33G ring-5 N11 YES +33G ring-5 N12 YES +33G ring-5 C6 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -33G SMILES ACDLabs 12.01 Fc1cccc(c1)c2cc(C#N)cc(c2)C4(C(C#N)=C(Oc3nnc(c34)C)N)C5CCC5 -33G InChI InChI 1.03 InChI=1S/C25H20FN5O/c1-14-22-24(31-30-14)32-23(29)21(13-28)25(22,18-5-3-6-18)19-9-15(12-27)8-17(10-19)16-4-2-7-20(26)11-16/h2,4,7-11,18H,3,5-6,29H2,1H3,(H,30,31)/t25-/m0/s1 -33G InChIKey InChI 1.03 NKFOCXNKTOVVHH-VWLOTQADSA-N -33G SMILES_CANONICAL CACTVS 3.385 Cc1[nH]nc2OC(=C(C#N)[C@](C3CCC3)(c4cc(cc(c4)c5cccc(F)c5)C#N)c12)N -33G SMILES CACTVS 3.385 Cc1[nH]nc2OC(=C(C#N)[C](C3CCC3)(c4cc(cc(c4)c5cccc(F)c5)C#N)c12)N -33G SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)c4cccc(c4)F)C#N)C5CCC5)C#N)N -33G SMILES "OpenEye OEToolkits" 1.9.2 Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)c4cccc(c4)F)C#N)C5CCC5)C#N)N +33G SMILES ACDLabs 12.01 "Fc1cccc(c1)c2cc(C#N)cc(c2)C4(C(C#N)=C(Oc3nnc(c34)C)N)C5CCC5" +33G InChI InChI 1.03 "InChI=1S/C25H20FN5O/c1-14-22-24(31-30-14)32-23(29)21(13-28)25(22,18-5-3-6-18)19-9-15(12-27)8-17(10-19)16-4-2-7-20(26)11-16/h2,4,7-11,18H,3,5-6,29H2,1H3,(H,30,31)/t25-/m0/s1" +33G InChIKey InChI 1.03 NKFOCXNKTOVVHH-VWLOTQADSA-N +33G SMILES_CANONICAL CACTVS 3.385 "Cc1[nH]nc2OC(=C(C#N)[C@](C3CCC3)(c4cc(cc(c4)c5cccc(F)c5)C#N)c12)N" +33G SMILES CACTVS 3.385 "Cc1[nH]nc2OC(=C(C#N)[C](C3CCC3)(c4cc(cc(c4)c5cccc(F)c5)C#N)c12)N" +33G SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)c4cccc(c4)F)C#N)C5CCC5)C#N)N" +33G SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)c4cccc(c4)F)C#N)C5CCC5)C#N)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -33G acedrg 243 "dictionary generator" -33G acedrg_database 11 "data source" -33G rdkit 2017.03.2 "Chemoinformatics tool" -33G refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +33G acedrg 326 "dictionary generator" +33G acedrg_database 12 "data source" +33G rdkit 2023.03.3 "Chemoinformatics tool" +33G servalcat 0.4.120 'optimization tool' diff --git a/3/33H.cif b/3/33H.cif index 05e1eeade..06d827507 100644 --- a/3/33H.cif +++ b/3/33H.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,157 +7,227 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -33H 33H "3-{(2R,5R)-5-cyclohexyl-2-[(2R)-2-hydroxypropyl]-3-oxomorpholin-4-yl}-5-(3,3-dimethylbut-1-yn-1-yl)thiophene-2-carboxylic acid" NON-POLYMER 63 31 . -# +33H 33H "3-{(2R,5R)-5-cyclohexyl-2-[(2R)-2-hydroxypropyl]-3-oxomorpholin-4-yl}-5-(3,3-dimethylbut-1-yn-1-yl)thiophene-2-carboxylic acid" NON-POLYMER 63 31 . + data_comp_33H -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -33H C1 C CR5 0 6.332 30.113 1.643 -33H C2 C CR6 0 6.526 32.411 1.182 -33H C3 C CH1 0 7.401 33.642 1.019 -33H O1 O O2 0 8.641 33.555 1.729 -33H O2 O O 0 5.322 32.470 0.953 -33H O3 O O 0 6.645 27.959 -1.329 -33H C11 C CH2 0 8.357 31.888 4.386 -33H C12 C CH2 0 6.719 34.942 1.471 -33H C13 C CR15 0 5.489 29.860 2.787 -33H C14 C CR5 0 4.781 28.674 2.646 -33H C15 C CR5 0 6.237 29.106 0.663 -33H C16 C C 0 6.897 28.939 -0.646 -33H C17 C CSP 0 3.850 28.059 3.532 -33H C18 C CSP 0 3.086 27.591 4.318 -33H C19 C CT 0 2.158 27.061 5.328 -33H C20 C CH3 0 2.179 25.534 5.264 -33H C21 C CH3 0 2.609 27.535 6.709 -33H C22 C CH3 0 0.753 27.579 5.028 -33H C23 C CH1 0 6.413 35.059 2.965 -33H C24 C CH3 0 7.471 35.776 3.756 -33H N1 N NR6 0 7.129 31.245 1.572 -33H C4 C CH2 0 9.347 32.341 1.436 -33H C5 C CH1 0 8.583 31.119 1.922 -33H C6 C CH1 0 8.788 30.770 3.431 -33H C7 C CH2 0 10.226 30.365 3.778 -33H C8 C CH2 0 10.345 29.904 5.244 -33H C9 C CH2 0 9.862 30.978 6.204 -33H C10 C CH2 0 8.458 31.447 5.859 -33H S1 S S2 0 5.152 27.945 1.192 -33H O4 O OC -1 7.681 29.798 -1.004 -33H O5 O OH1 0 5.179 35.755 3.126 -33H H1 H H 0 7.619 33.746 0.067 -33H H2 H H 0 8.919 32.665 4.245 -33H H3 H H 0 7.443 32.145 4.188 -33H H4 H H 0 5.880 35.040 0.973 -33H H5 H H 0 7.296 35.693 1.214 -33H H6 H H 0 5.427 30.429 3.538 -33H H7 H H 0 3.079 25.213 5.447 -33H H8 H H 0 1.906 25.242 4.377 -33H H9 H H 0 1.566 25.172 5.927 -33H H10 H H 0 1.997 27.197 7.386 -33H H11 H H 0 2.614 28.508 6.734 -33H H12 H H 0 3.506 27.203 6.891 -33H H13 H H 0 0.130 27.238 5.694 -33H H14 H H 0 0.477 27.280 4.144 -33H H15 H H 0 0.752 28.552 5.054 -33H H16 H H 0 6.293 34.150 3.340 -33H H17 H H 0 7.156 35.915 4.667 -33H H18 H H 0 7.660 36.638 3.344 -33H H19 H H 0 8.284 35.241 3.774 -33H H20 H H 0 10.228 32.375 1.857 -33H H21 H H 0 9.479 32.273 0.467 -33H H22 H H 0 8.916 30.336 1.414 -33H H23 H H 0 8.220 29.985 3.633 -33H H24 H H 0 10.819 31.118 3.633 -33H H25 H H 0 10.508 29.648 3.190 -33H H26 H H 0 11.283 29.689 5.441 -33H H27 H H 0 9.813 29.089 5.372 -33H H28 H H 0 10.476 31.743 6.172 -33H H29 H H 0 9.869 30.623 7.119 -33H H30 H H 0 7.822 30.717 6.023 -33H H31 H H 0 8.214 32.200 6.440 -33H H33 H H 0 4.853 35.574 3.888 +33H C1 C1 C CR5 0 6.353 30.047 1.539 +33H C2 C2 C CR6 0 6.464 32.451 1.400 +33H C3 C3 C CH1 0 7.289 33.719 1.110 +33H O1 O1 O O2 0 8.641 33.603 1.584 +33H O2 O2 O O 0 5.238 32.541 1.425 +33H O3 O3 O O 0 7.375 27.437 -0.879 +33H C11 C4 C CH2 0 8.352 31.866 4.374 +33H C12 C5 C CH2 0 6.680 35.050 1.586 +33H C13 C6 C CR15 0 5.445 29.858 2.615 +33H C14 C7 C CR5 0 4.831 28.620 2.596 +33H C15 C8 C CR5 0 6.545 28.897 0.783 +33H C16 C9 C C 0 7.376 28.610 -0.430 +33H C17 C10 C CSP 0 3.842 28.109 3.489 +33H C18 C11 C CSP 0 3.055 27.672 4.282 +33H C19 C12 C CT 0 2.126 27.128 5.289 +33H C20 C13 C CH3 0 2.188 25.585 5.211 +33H C21 C14 C CH3 0 2.597 27.626 6.679 +33H C22 C15 C CH3 0 0.709 27.653 4.968 +33H C23 C16 C CH1 0 6.478 35.269 3.090 +33H C24 C17 C CH3 0 7.578 36.105 3.722 +33H N1 N1 N NH0 0 7.115 31.252 1.510 +33H C4 C18 C CH2 0 9.286 32.366 1.235 +33H C5 C19 C CH1 0 8.583 31.155 1.832 +33H C6 C20 C CH1 0 8.834 30.814 3.350 +33H C7 C21 C CH2 0 10.280 30.377 3.687 +33H C8 C22 C CH2 0 10.433 29.891 5.143 +33H C9 C23 C CH2 0 9.906 30.910 6.151 +33H C10 C24 C CH2 0 8.491 31.386 5.833 +33H S1 S1 S S2 0 5.457 27.658 1.305 +33H O4 O4 O OC -1 7.972 29.569 -0.973 +33H O5 O5 O OH1 0 5.219 35.878 3.291 +33H H1 H1 H H 0 7.341 33.763 0.126 +33H H2 H2 H H 0 7.421 32.076 4.198 +33H H3 H3 H H 0 8.860 32.684 4.258 +33H H4 H4 H H 0 5.812 35.148 1.156 +33H H5 H5 H H 0 7.238 35.773 1.244 +33H H6 H6 H H 0 5.228 30.507 3.256 +33H H7 H7 H H 0 3.097 25.283 5.385 +33H H8 H8 H H 0 1.923 25.291 4.321 +33H H9 H9 H H 0 1.587 25.194 5.870 +33H H10 H10 H H 0 2.006 27.283 7.374 +33H H11 H11 H H 0 2.586 28.600 6.700 +33H H12 H12 H H 0 3.505 27.317 6.849 +33H H13 H13 H H 0 0.072 27.313 5.622 +33H H14 H14 H H 0 0.444 27.359 4.078 +33H H15 H15 H H 0 0.706 28.627 4.992 +33H H16 H16 H H 0 6.451 34.391 3.551 +33H H17 H17 H H 0 7.399 36.209 4.672 +33H H18 H18 H H 0 7.605 36.982 3.302 +33H H19 H19 H H 0 8.436 35.662 3.604 +33H H20 H20 H H 0 10.214 32.396 1.543 +33H H21 H21 H H 0 9.311 32.274 0.259 +33H H22 H22 H H 0 8.922 30.371 1.334 +33H H23 H23 H H 0 8.269 30.012 3.490 +33H H24 H24 H H 0 10.883 31.121 3.534 +33H H25 H25 H H 0 10.543 29.661 3.087 +33H H26 H26 H H 0 11.384 29.718 5.325 +33H H27 H27 H H 0 9.947 29.044 5.254 +33H H28 H28 H H 0 10.509 31.685 6.168 +33H H29 H29 H H 0 9.914 30.506 7.046 +33H H30 H30 H H 0 7.858 30.651 5.994 +33H H31 H31 H H 0 8.255 32.124 6.439 +33H H33 H33 H H 0 4.981 35.837 4.124 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +33H C1 C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(N[6]C[6]2){1|C<2>,1|H<1>,1|O<1>,3|C<4>} +33H C2 C[6](N[6]C[5a]C[6])(C[6]O[6]CH)(O){1|H<1>,2|C<3>,2|C<4>} +33H C3 C[6](C[6]N[6]O)(O[6]C[6])(CCHH)(H){1|C<3>,1|C<4>,2|H<1>} +33H O1 O[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,1|H<1>,1|N<3>,1|O<1>} +33H O2 O(C[6]C[6]N[6]) +33H O3 O(CC[5a]O) +33H C11 C[6](C[6]C[6]2H)(C[6]C[6]HH)(H)2{1|N<3>,2|C<4>,5|H<1>} +33H C12 C(C[6]C[6]O[6]H)(CCHO)(H)2 +33H C13 C[5a](C[5a]C[5a]N[6])(C[5a]S[5a]C)(H){1|C<4>,2|C<3>} +33H C14 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<3>,1|N<3>} +33H C15 C[5a](C[5a]C[5a]N[6])(S[5a]C[5a])(COO){1|C<2>,1|C<3>,1|C<4>,1|H<1>} +33H C16 C(C[5a]C[5a]S[5a])(O)2 +33H C17 C(C[5a]C[5a]S[5a])(CC) +33H C18 C(CC[5a])(CC3) +33H C19 C(CH3)3(CC) +33H C20 C(CC3)(H)3 +33H C21 C(CC3)(H)3 +33H C22 C(CC3)(H)3 +33H C23 C(CC[6]HH)(CH3)(OH)(H) +33H C24 C(CCHO)(H)3 +33H N1 N[6](C[5a]C[5a]2)(C[6]C[6]2H)(C[6]C[6]O){1|O<2>,1|S<2>,2|C<3>,3|C<4>,5|H<1>} +33H C4 C[6](C[6]C[6]N[6]H)(O[6]C[6])(H)2{2|C<3>,2|H<1>,3|C<4>} +33H C5 C[6](N[6]C[5a]C[6])(C[6]C[6]2H)(C[6]O[6]HH)(H){1|O<1>,2|C<3>,3|C<4>,4|H<1>} +33H C6 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)2(H){1|C<4>,1|O<2>,2|C<3>,6|H<1>} +33H C7 C[6](C[6]C[6]2H)(C[6]C[6]HH)(H)2{1|N<3>,2|C<4>,5|H<1>} +33H C8 C[6](C[6]C[6]HH)2(H)2{2|C<4>,3|H<1>} +33H C9 C[6](C[6]C[6]HH)2(H)2{1|C<4>,4|H<1>} +33H C10 C[6](C[6]C[6]HH)2(H)2{2|C<4>,3|H<1>} +33H S1 S[5a](C[5a]C[5a]C)2{1|H<1>,1|N<3>} +33H O4 O(CC[5a]O) +33H O5 O(CCCH)(H) +33H H1 H(C[6]C[6]O[6]C) +33H H2 H(C[6]C[6]2H) +33H H3 H(C[6]C[6]2H) +33H H4 H(CC[6]CH) +33H H5 H(CC[6]CH) +33H H6 H(C[5a]C[5a]2) +33H H7 H(CCHH) +33H H8 H(CCHH) +33H H9 H(CCHH) +33H H10 H(CCHH) +33H H11 H(CCHH) +33H H12 H(CCHH) +33H H13 H(CCHH) +33H H14 H(CCHH) +33H H15 H(CCHH) +33H H16 H(CCCO) +33H H17 H(CCHH) +33H H18 H(CCHH) +33H H19 H(CCHH) +33H H20 H(C[6]C[6]O[6]H) +33H H21 H(C[6]C[6]O[6]H) +33H H22 H(C[6]C[6]2N[6]) +33H H23 H(C[6]C[6]3) +33H H24 H(C[6]C[6]2H) +33H H25 H(C[6]C[6]2H) +33H H26 H(C[6]C[6]2H) +33H H27 H(C[6]C[6]2H) +33H H28 H(C[6]C[6]2H) +33H H29 H(C[6]C[6]2H) +33H H30 H(C[6]C[6]2H) +33H H31 H(C[6]C[6]2H) +33H H33 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -33H O3 C16 DOUBLE n 1.217 0.0200 1.217 0.0200 -33H C16 O4 SINGLE n 1.217 0.0200 1.217 0.0200 -33H C15 C16 SINGLE n 1.463 0.0200 1.463 0.0200 -33H C15 S1 SINGLE y 1.695 0.0200 1.695 0.0200 -33H C1 C15 DOUBLE y 1.389 0.0200 1.389 0.0200 -33H C2 O2 DOUBLE n 1.225 0.0100 1.225 0.0100 -33H C2 C3 SINGLE n 1.506 0.0158 1.506 0.0158 -33H C3 C12 SINGLE n 1.532 0.0103 1.532 0.0103 -33H C3 O1 SINGLE n 1.431 0.0100 1.431 0.0100 -33H C14 S1 SINGLE y 1.695 0.0200 1.695 0.0200 -33H C2 N1 SINGLE n 1.359 0.0112 1.359 0.0112 -33H O1 C4 SINGLE n 1.434 0.0100 1.434 0.0100 -33H C4 C5 SINGLE n 1.517 0.0100 1.517 0.0100 -33H C1 N1 SINGLE n 1.374 0.0200 1.374 0.0200 -33H N1 C5 SINGLE n 1.484 0.0152 1.484 0.0152 -33H C1 C13 SINGLE y 1.407 0.0200 1.407 0.0200 -33H C12 C23 SINGLE n 1.524 0.0126 1.524 0.0126 -33H C5 C6 SINGLE n 1.556 0.0100 1.556 0.0100 -33H C13 C14 DOUBLE y 1.385 0.0125 1.385 0.0125 -33H C14 C17 SINGLE n 1.425 0.0114 1.425 0.0114 -33H C23 O5 SINGLE n 1.424 0.0199 1.424 0.0199 -33H C23 C24 SINGLE n 1.501 0.0160 1.501 0.0160 -33H C6 C7 SINGLE n 1.531 0.0100 1.531 0.0100 -33H C11 C6 SINGLE n 1.531 0.0100 1.531 0.0100 -33H C17 C18 TRIPLE n 1.192 0.0100 1.192 0.0100 -33H C7 C8 SINGLE n 1.539 0.0112 1.539 0.0112 -33H C18 C19 SINGLE n 1.470 0.0164 1.470 0.0164 -33H C11 C10 SINGLE n 1.539 0.0112 1.539 0.0112 -33H C19 C22 SINGLE n 1.528 0.0120 1.528 0.0120 -33H C8 C9 SINGLE n 1.517 0.0112 1.517 0.0112 -33H C19 C20 SINGLE n 1.528 0.0120 1.528 0.0120 -33H C19 C21 SINGLE n 1.528 0.0120 1.528 0.0120 -33H C9 C10 SINGLE n 1.517 0.0112 1.517 0.0112 -33H C3 H1 SINGLE n 1.089 0.0100 0.983 0.0130 -33H C11 H2 SINGLE n 1.089 0.0100 0.970 0.0100 -33H C11 H3 SINGLE n 1.089 0.0100 0.970 0.0100 -33H C12 H4 SINGLE n 1.089 0.0100 0.981 0.0164 -33H C12 H5 SINGLE n 1.089 0.0100 0.981 0.0164 -33H C13 H6 SINGLE n 1.082 0.0130 0.944 0.0130 -33H C20 H7 SINGLE n 1.089 0.0100 0.973 0.0146 -33H C20 H8 SINGLE n 1.089 0.0100 0.973 0.0146 -33H C20 H9 SINGLE n 1.089 0.0100 0.973 0.0146 -33H C21 H10 SINGLE n 1.089 0.0100 0.973 0.0146 -33H C21 H11 SINGLE n 1.089 0.0100 0.973 0.0146 -33H C21 H12 SINGLE n 1.089 0.0100 0.973 0.0146 -33H C22 H13 SINGLE n 1.089 0.0100 0.973 0.0146 -33H C22 H14 SINGLE n 1.089 0.0100 0.973 0.0146 -33H C22 H15 SINGLE n 1.089 0.0100 0.973 0.0146 -33H C23 H16 SINGLE n 1.089 0.0100 0.992 0.0184 -33H C24 H17 SINGLE n 1.089 0.0100 0.974 0.0145 -33H C24 H18 SINGLE n 1.089 0.0100 0.974 0.0145 -33H C24 H19 SINGLE n 1.089 0.0100 0.974 0.0145 -33H C4 H20 SINGLE n 1.089 0.0100 0.980 0.0165 -33H C4 H21 SINGLE n 1.089 0.0100 0.980 0.0165 -33H C5 H22 SINGLE n 1.089 0.0100 0.991 0.0179 -33H C6 H23 SINGLE n 1.089 0.0100 0.991 0.0160 -33H C7 H24 SINGLE n 1.089 0.0100 0.970 0.0100 -33H C7 H25 SINGLE n 1.089 0.0100 0.970 0.0100 -33H C8 H26 SINGLE n 1.089 0.0100 0.982 0.0142 -33H C8 H27 SINGLE n 1.089 0.0100 0.982 0.0142 -33H C9 H28 SINGLE n 1.089 0.0100 0.981 0.0138 -33H C9 H29 SINGLE n 1.089 0.0100 0.981 0.0138 -33H C10 H30 SINGLE n 1.089 0.0100 0.982 0.0142 -33H C10 H31 SINGLE n 1.089 0.0100 0.982 0.0142 -33H O5 H33 SINGLE n 0.970 0.0120 0.848 0.0200 +33H O3 C16 DOUBLE n 1.253 0.0200 1.253 0.0200 +33H C16 O4 SINGLE n 1.253 0.0200 1.253 0.0200 +33H C15 C16 SINGLE n 1.487 0.0156 1.487 0.0156 +33H C15 S1 SINGLE y 1.736 0.0131 1.736 0.0131 +33H C1 C15 DOUBLE y 1.380 0.0100 1.380 0.0100 +33H C2 O2 DOUBLE n 1.227 0.0100 1.227 0.0100 +33H C2 C3 SINGLE n 1.514 0.0173 1.514 0.0173 +33H C3 C12 SINGLE n 1.532 0.0100 1.532 0.0100 +33H C3 O1 SINGLE n 1.428 0.0124 1.428 0.0124 +33H C14 S1 SINGLE y 1.735 0.0100 1.735 0.0100 +33H C2 N1 SINGLE n 1.355 0.0100 1.355 0.0100 +33H O1 C4 SINGLE n 1.431 0.0100 1.431 0.0100 +33H C4 C5 SINGLE n 1.512 0.0100 1.512 0.0100 +33H C1 N1 SINGLE n 1.380 0.0200 1.380 0.0200 +33H N1 C5 SINGLE n 1.481 0.0126 1.481 0.0126 +33H C1 C13 SINGLE y 1.378 0.0200 1.378 0.0200 +33H C12 C23 SINGLE n 1.524 0.0101 1.524 0.0101 +33H C5 C6 SINGLE n 1.558 0.0100 1.558 0.0100 +33H C13 C14 DOUBLE y 1.376 0.0200 1.376 0.0200 +33H C14 C17 SINGLE n 1.427 0.0100 1.427 0.0100 +33H C23 O5 SINGLE n 1.410 0.0105 1.410 0.0105 +33H C23 C24 SINGLE n 1.500 0.0200 1.500 0.0200 +33H C6 C7 SINGLE n 1.534 0.0100 1.534 0.0100 +33H C11 C6 SINGLE n 1.534 0.0100 1.534 0.0100 +33H C17 C18 TRIPLE n 1.200 0.0100 1.200 0.0100 +33H C7 C8 SINGLE n 1.532 0.0125 1.532 0.0125 +33H C18 C19 SINGLE n 1.475 0.0100 1.475 0.0100 +33H C11 C10 SINGLE n 1.532 0.0125 1.532 0.0125 +33H C19 C22 SINGLE n 1.525 0.0200 1.525 0.0200 +33H C8 C9 SINGLE n 1.515 0.0150 1.515 0.0150 +33H C19 C20 SINGLE n 1.525 0.0200 1.525 0.0200 +33H C19 C21 SINGLE n 1.525 0.0200 1.525 0.0200 +33H C9 C10 SINGLE n 1.515 0.0150 1.515 0.0150 +33H C3 H1 SINGLE n 1.092 0.0100 0.983 0.0200 +33H C11 H2 SINGLE n 1.092 0.0100 0.970 0.0100 +33H C11 H3 SINGLE n 1.092 0.0100 0.970 0.0100 +33H C12 H4 SINGLE n 1.092 0.0100 0.974 0.0100 +33H C12 H5 SINGLE n 1.092 0.0100 0.974 0.0100 +33H C13 H6 SINGLE n 1.085 0.0150 0.938 0.0115 +33H C20 H7 SINGLE n 1.092 0.0100 0.973 0.0153 +33H C20 H8 SINGLE n 1.092 0.0100 0.973 0.0153 +33H C20 H9 SINGLE n 1.092 0.0100 0.973 0.0153 +33H C21 H10 SINGLE n 1.092 0.0100 0.973 0.0153 +33H C21 H11 SINGLE n 1.092 0.0100 0.973 0.0153 +33H C21 H12 SINGLE n 1.092 0.0100 0.973 0.0153 +33H C22 H13 SINGLE n 1.092 0.0100 0.973 0.0153 +33H C22 H14 SINGLE n 1.092 0.0100 0.973 0.0153 +33H C22 H15 SINGLE n 1.092 0.0100 0.973 0.0153 +33H C23 H16 SINGLE n 1.092 0.0100 0.992 0.0100 +33H C24 H17 SINGLE n 1.092 0.0100 0.972 0.0156 +33H C24 H18 SINGLE n 1.092 0.0100 0.972 0.0156 +33H C24 H19 SINGLE n 1.092 0.0100 0.972 0.0156 +33H C4 H20 SINGLE n 1.092 0.0100 0.979 0.0132 +33H C4 H21 SINGLE n 1.092 0.0100 0.979 0.0132 +33H C5 H22 SINGLE n 1.092 0.0100 0.990 0.0156 +33H C6 H23 SINGLE n 1.092 0.0100 0.991 0.0104 +33H C7 H24 SINGLE n 1.092 0.0100 0.970 0.0100 +33H C7 H25 SINGLE n 1.092 0.0100 0.970 0.0100 +33H C8 H26 SINGLE n 1.092 0.0100 0.983 0.0126 +33H C8 H27 SINGLE n 1.092 0.0100 0.983 0.0126 +33H C9 H28 SINGLE n 1.092 0.0100 0.982 0.0143 +33H C9 H29 SINGLE n 1.092 0.0100 0.982 0.0143 +33H C10 H30 SINGLE n 1.092 0.0100 0.983 0.0126 +33H C10 H31 SINGLE n 1.092 0.0100 0.983 0.0126 +33H O5 H33 SINGLE n 0.972 0.0180 0.864 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -166,128 +235,129 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -33H C15 C1 N1 126.364 3.00 -33H C15 C1 C13 107.272 1.62 -33H N1 C1 C13 126.364 3.00 -33H O2 C2 C3 121.397 1.74 -33H O2 C2 N1 121.606 1.50 -33H C3 C2 N1 116.997 1.63 -33H C2 C3 C12 110.115 2.66 -33H C2 C3 O1 111.921 2.19 -33H C2 C3 H1 108.678 1.50 -33H C12 C3 O1 107.499 2.66 -33H C12 C3 H1 107.221 1.50 -33H O1 C3 H1 107.510 2.46 -33H C3 O1 C4 111.559 2.21 -33H C6 C11 C10 112.068 1.50 -33H C6 C11 H2 109.304 1.50 -33H C6 C11 H3 109.304 1.50 -33H C10 C11 H2 109.487 1.50 -33H C10 C11 H3 109.487 1.50 -33H H2 C11 H3 107.728 1.50 -33H C3 C12 C23 113.198 2.74 -33H C3 C12 H4 108.442 1.50 -33H C3 C12 H5 108.442 1.50 -33H C23 C12 H4 108.397 1.50 -33H C23 C12 H5 108.397 1.50 -33H H4 C12 H5 107.474 1.50 -33H C1 C13 C14 106.892 1.50 -33H C1 C13 H6 125.458 1.50 -33H C14 C13 H6 127.650 2.63 -33H S1 C14 C13 108.612 3.00 -33H S1 C14 C17 120.901 3.00 -33H C13 C14 C17 130.487 1.50 -33H C16 C15 S1 118.904 3.00 -33H C16 C15 C1 132.485 2.44 -33H S1 C15 C1 108.612 3.00 -33H O3 C16 O4 123.030 1.50 -33H O3 C16 C15 118.485 3.00 -33H O4 C16 C15 118.485 3.00 -33H C14 C17 C18 177.524 1.50 -33H C17 C18 C19 180.000 3.00 -33H C18 C19 C22 108.357 1.50 -33H C18 C19 C20 108.357 1.50 -33H C18 C19 C21 108.357 1.50 -33H C22 C19 C20 109.560 1.50 -33H C22 C19 C21 109.560 1.50 -33H C20 C19 C21 109.560 1.50 -33H C19 C20 H7 109.544 1.50 -33H C19 C20 H8 109.544 1.50 -33H C19 C20 H9 109.544 1.50 -33H H7 C20 H8 109.377 1.50 -33H H7 C20 H9 109.377 1.50 -33H H8 C20 H9 109.377 1.50 -33H C19 C21 H10 109.544 1.50 -33H C19 C21 H11 109.544 1.50 -33H C19 C21 H12 109.544 1.50 -33H H10 C21 H11 109.377 1.50 -33H H10 C21 H12 109.377 1.50 -33H H11 C21 H12 109.377 1.50 -33H C19 C22 H13 109.544 1.50 -33H C19 C22 H14 109.544 1.50 -33H C19 C22 H15 109.544 1.50 -33H H13 C22 H14 109.377 1.50 -33H H13 C22 H15 109.377 1.50 -33H H14 C22 H15 109.377 1.50 -33H C12 C23 O5 108.808 1.82 -33H C12 C23 C24 112.976 2.96 -33H C12 C23 H16 108.770 1.50 -33H O5 C23 C24 109.686 2.24 -33H O5 C23 H16 108.183 1.96 -33H C24 C23 H16 109.344 1.50 -33H C23 C24 H17 109.508 1.50 -33H C23 C24 H18 109.508 1.50 -33H C23 C24 H19 109.508 1.50 -33H H17 C24 H18 109.425 1.50 -33H H17 C24 H19 109.425 1.50 -33H H18 C24 H19 109.425 1.50 -33H C2 N1 C1 117.897 3.00 -33H C2 N1 C5 121.018 2.69 -33H C1 N1 C5 121.085 3.00 -33H O1 C4 C5 111.355 1.50 -33H O1 C4 H20 109.216 1.50 -33H O1 C4 H21 109.216 1.50 -33H C5 C4 H20 109.397 1.50 -33H C5 C4 H21 109.397 1.50 -33H H20 C4 H21 108.242 1.50 -33H C4 C5 N1 110.160 1.50 -33H C4 C5 C6 112.638 2.62 -33H C4 C5 H22 108.782 1.50 -33H N1 C5 C6 112.064 2.03 -33H N1 C5 H22 106.799 1.50 -33H C6 C5 H22 107.052 1.50 -33H C5 C6 C7 111.839 2.11 -33H C5 C6 C11 111.839 2.11 -33H C5 C6 H23 107.784 1.50 -33H C7 C6 C11 108.953 1.50 -33H C7 C6 H23 107.749 1.50 -33H C11 C6 H23 107.749 1.50 -33H C6 C7 C8 112.068 1.50 -33H C6 C7 H24 109.304 1.50 -33H C6 C7 H25 109.304 1.50 -33H C8 C7 H24 109.487 1.50 -33H C8 C7 H25 109.487 1.50 -33H H24 C7 H25 107.728 1.50 -33H C7 C8 C9 111.303 1.50 -33H C7 C8 H26 109.315 1.50 -33H C7 C8 H27 109.315 1.50 -33H C9 C8 H26 109.386 1.50 -33H C9 C8 H27 109.386 1.50 -33H H26 C8 H27 108.036 1.50 -33H C8 C9 C10 111.038 1.50 -33H C8 C9 H28 109.386 1.50 -33H C8 C9 H29 109.386 1.50 -33H C10 C9 H28 109.386 1.50 -33H C10 C9 H29 109.386 1.50 -33H H28 C9 H29 108.036 1.50 -33H C11 C10 C9 111.303 1.50 -33H C11 C10 H30 109.315 1.50 -33H C11 C10 H31 109.315 1.50 -33H C9 C10 H30 109.386 1.50 -33H C9 C10 H31 109.386 1.50 -33H H30 C10 H31 108.036 1.50 -33H C15 S1 C14 108.612 3.00 -33H C23 O5 H33 109.265 3.00 +33H C15 C1 N1 124.734 3.00 +33H C15 C1 C13 110.533 3.00 +33H N1 C1 C13 124.734 3.00 +33H O2 C2 C3 120.923 3.00 +33H O2 C2 N1 121.880 1.50 +33H C3 C2 N1 117.197 3.00 +33H C2 C3 C12 109.982 3.00 +33H C2 C3 O1 112.074 3.00 +33H C2 C3 H1 107.265 3.00 +33H C12 C3 O1 110.819 3.00 +33H C12 C3 H1 107.912 1.50 +33H O1 C3 H1 107.326 3.00 +33H C3 O1 C4 111.744 1.50 +33H C6 C11 C10 111.645 1.50 +33H C6 C11 H2 109.280 1.50 +33H C6 C11 H3 109.280 1.50 +33H C10 C11 H2 109.449 1.50 +33H C10 C11 H3 109.449 1.50 +33H H2 C11 H3 107.757 1.50 +33H C3 C12 C23 113.226 3.00 +33H C3 C12 H4 109.012 1.50 +33H C3 C12 H5 109.012 1.50 +33H C23 C12 H4 108.373 1.50 +33H C23 C12 H5 108.373 1.50 +33H H4 C12 H5 107.574 1.50 +33H C1 C13 C14 108.462 3.00 +33H C1 C13 H6 127.117 1.50 +33H C14 C13 H6 124.420 1.69 +33H S1 C14 C13 111.629 1.50 +33H S1 C14 C17 120.095 3.00 +33H C13 C14 C17 128.276 1.50 +33H C16 C15 S1 118.306 2.08 +33H C16 C15 C1 129.974 3.00 +33H S1 C15 C1 111.720 1.50 +33H O3 C16 O4 125.097 1.52 +33H O3 C16 C15 117.452 3.00 +33H O4 C16 C15 117.452 3.00 +33H C14 C17 C18 180.000 3.00 +33H C17 C18 C19 180.000 3.00 +33H C18 C19 C22 108.746 1.50 +33H C18 C19 C20 108.746 1.50 +33H C18 C19 C21 108.746 1.50 +33H C22 C19 C20 109.573 2.50 +33H C22 C19 C21 109.573 2.50 +33H C20 C19 C21 109.573 2.50 +33H C19 C20 H7 109.535 1.50 +33H C19 C20 H8 109.535 1.50 +33H C19 C20 H9 109.535 1.50 +33H H7 C20 H8 109.371 1.86 +33H H7 C20 H9 109.371 1.86 +33H H8 C20 H9 109.371 1.86 +33H C19 C21 H10 109.535 1.50 +33H C19 C21 H11 109.535 1.50 +33H C19 C21 H12 109.535 1.50 +33H H10 C21 H11 109.371 1.86 +33H H10 C21 H12 109.371 1.86 +33H H11 C21 H12 109.371 1.86 +33H C19 C22 H13 109.535 1.50 +33H C19 C22 H14 109.535 1.50 +33H C19 C22 H15 109.535 1.50 +33H H13 C22 H14 109.371 1.86 +33H H13 C22 H15 109.371 1.86 +33H H14 C22 H15 109.371 1.86 +33H C12 C23 O5 108.695 2.44 +33H C12 C23 C24 111.394 1.50 +33H C12 C23 H16 108.869 1.50 +33H O5 C23 C24 109.962 3.00 +33H O5 C23 H16 108.176 3.00 +33H C24 C23 H16 109.069 3.00 +33H C23 C24 H17 109.467 1.50 +33H C23 C24 H18 109.467 1.50 +33H C23 C24 H19 109.467 1.50 +33H H17 C24 H18 109.425 1.50 +33H H17 C24 H19 109.425 1.50 +33H H18 C24 H19 109.425 1.50 +33H C2 N1 C1 119.619 3.00 +33H C2 N1 C5 121.967 3.00 +33H C1 N1 C5 118.414 3.00 +33H O1 C4 C5 111.222 1.50 +33H O1 C4 H20 109.211 1.50 +33H O1 C4 H21 109.211 1.50 +33H C5 C4 H20 109.355 1.50 +33H C5 C4 H21 109.355 1.50 +33H H20 C4 H21 108.230 2.10 +33H C4 C5 N1 110.123 2.57 +33H C4 C5 C6 112.583 3.00 +33H C4 C5 H22 108.334 1.50 +33H N1 C5 C6 112.357 3.00 +33H N1 C5 H22 107.686 1.50 +33H C6 C5 H22 107.188 1.50 +33H C5 C6 C7 111.520 3.00 +33H C5 C6 C11 111.520 3.00 +33H C5 C6 H23 106.746 2.71 +33H C7 C6 C11 109.728 1.50 +33H C7 C6 H23 107.273 1.50 +33H C11 C6 H23 107.273 1.50 +33H C6 C7 C8 111.645 1.50 +33H C6 C7 H24 109.280 1.50 +33H C6 C7 H25 109.280 1.50 +33H C8 C7 H24 109.449 1.50 +33H C8 C7 H25 109.449 1.50 +33H H24 C7 H25 107.757 1.50 +33H C7 C8 C9 111.364 1.50 +33H C7 C8 H26 109.319 1.50 +33H C7 C8 H27 109.319 1.50 +33H C9 C8 H26 109.360 1.50 +33H C9 C8 H27 109.360 1.50 +33H H26 C8 H27 108.037 1.50 +33H C8 C9 C10 111.147 2.99 +33H C8 C9 H28 109.360 1.50 +33H C8 C9 H29 109.360 1.50 +33H C10 C9 H28 109.360 1.50 +33H C10 C9 H29 109.360 1.50 +33H H28 C9 H29 108.037 1.50 +33H C11 C10 C9 111.364 1.50 +33H C11 C10 H30 109.319 1.50 +33H C11 C10 H31 109.319 1.50 +33H C9 C10 H30 109.360 1.50 +33H C9 C10 H31 109.360 1.50 +33H H30 C10 H31 108.037 1.50 +33H C15 S1 C14 97.655 1.50 +33H C23 O5 H33 109.126 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -298,35 +368,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -33H const_sp2_sp2_4 N1 C1 C15 C16 0.000 5.0 2 -33H sp2_sp2_10 C15 C1 N1 C2 0.000 5.0 2 -33H const_13 C15 C1 C13 C14 0.000 10.0 2 -33H sp2_sp2_3 S1 C15 C16 O3 0.000 5.0 2 -33H const_sp2_sp2_6 C16 C15 S1 C14 180.000 5.0 2 -33H other_tor_3 C14 C17 C18 C19 180.000 10.0 1 -33H sp3_sp3_121 C18 C19 C20 H7 60.000 10.0 3 -33H sp3_sp3_127 C18 C19 C21 H10 180.000 10.0 3 -33H sp3_sp3_109 C18 C19 C22 H13 180.000 10.0 3 -33H sp3_sp3_91 C12 C23 C24 H17 180.000 10.0 3 -33H sp3_sp3_88 C12 C23 O5 H33 180.000 10.0 3 -33H sp2_sp3_5 O2 C2 C3 C12 -60.000 10.0 6 -33H sp2_sp2_8 O2 C2 N1 C1 0.000 5.0 2 -33H sp2_sp3_7 C2 N1 C5 C4 0.000 10.0 6 -33H sp3_sp3_52 O1 C4 C5 N1 -60.000 10.0 3 -33H sp3_sp3_80 C4 C5 C6 C7 -60.000 10.0 3 -33H sp3_sp3_16 C5 C6 C7 C8 60.000 10.0 3 -33H sp3_sp3_19 C6 C7 C8 C9 60.000 10.0 3 -33H sp3_sp3_28 C7 C8 C9 C10 -60.000 10.0 3 -33H sp3_sp3_37 C11 C10 C9 C8 60.000 10.0 3 -33H sp3_sp3_47 C12 C3 O1 C4 180.000 10.0 3 -33H sp3_sp3_61 C23 C12 C3 C2 180.000 10.0 3 -33H sp3_sp3_49 C5 C4 O1 C3 60.000 10.0 3 -33H sp3_sp3_2 C10 C11 C6 C5 180.000 10.0 3 -33H sp3_sp3_100 C9 C10 C11 C6 180.000 10.0 3 -33H sp3_sp3_70 C3 C12 C23 O5 180.000 10.0 3 -33H const_10 C1 C13 C14 C17 180.000 10.0 2 -33H other_tor_1 C18 C17 C14 S1 90.000 10.0 1 -33H const_sp2_sp2_8 C17 C14 S1 C15 180.000 5.0 2 +33H const_0 N1 C1 C15 C16 0.000 0.0 1 +33H sp2_sp2_1 C15 C1 N1 C2 0.000 5.0 2 +33H const_1 C15 C1 C13 C14 0.000 0.0 1 +33H sp2_sp2_2 S1 C15 C16 O3 0.000 5.0 2 +33H const_2 C16 C15 S1 C14 180.000 0.0 1 +33H sp3_sp3_1 C18 C19 C20 H7 60.000 10.0 3 +33H sp3_sp3_2 C18 C19 C21 H10 180.000 10.0 3 +33H sp3_sp3_3 C18 C19 C22 H13 180.000 10.0 3 +33H sp3_sp3_4 C12 C23 C24 H17 180.000 10.0 3 +33H sp3_sp3_5 C12 C23 O5 H33 180.000 10.0 3 +33H sp2_sp3_1 O2 C2 C3 C12 -60.000 20.0 6 +33H sp2_sp2_3 O2 C2 N1 C1 0.000 5.0 1 +33H sp2_sp3_2 C2 N1 C5 C4 0.000 20.0 6 +33H sp3_sp3_6 O1 C4 C5 N1 -60.000 10.0 3 +33H sp3_sp3_7 C4 C5 C6 C7 -60.000 10.0 3 +33H sp3_sp3_8 C5 C6 C7 C8 60.000 10.0 3 +33H sp3_sp3_9 C6 C7 C8 C9 60.000 10.0 3 +33H sp3_sp3_10 C7 C8 C9 C10 -60.000 10.0 3 +33H sp3_sp3_11 C11 C10 C9 C8 60.000 10.0 3 +33H sp3_sp3_12 C12 C3 O1 C4 180.000 10.0 3 +33H sp3_sp3_13 C23 C12 C3 C2 180.000 10.0 3 +33H sp3_sp3_14 C5 C4 O1 C3 60.000 10.0 3 +33H sp3_sp3_15 C10 C11 C6 C5 180.000 10.0 3 +33H sp3_sp3_16 C9 C10 C11 C6 180.000 10.0 3 +33H sp3_sp3_17 C3 C12 C23 O5 180.000 10.0 3 +33H const_3 C1 C13 C14 C17 180.000 0.0 1 +33H const_4 C17 C14 S1 C15 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -335,56 +404,82 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -33H chir_1 C3 O1 C2 C12 negative -33H chir_2 C19 C18 C22 C20 both -33H chir_3 C23 O5 C12 C24 negative -33H chir_4 C5 N1 C4 C6 negative -33H chir_5 C6 C5 C7 C11 both +33H chir_1 C3 O1 C2 C12 negative +33H chir_2 C23 O5 C12 C24 negative +33H chir_3 C5 N1 C4 C6 negative +33H chir_4 C19 C18 C22 C20 both +33H chir_5 C6 C5 C7 C11 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -33H plan-1 C1 0.020 -33H plan-1 C13 0.020 -33H plan-1 C14 0.020 -33H plan-1 C15 0.020 -33H plan-1 C16 0.020 -33H plan-1 C17 0.020 -33H plan-1 H6 0.020 -33H plan-1 N1 0.020 -33H plan-1 S1 0.020 -33H plan-2 C2 0.020 -33H plan-2 C3 0.020 -33H plan-2 N1 0.020 -33H plan-2 O2 0.020 -33H plan-3 C15 0.020 -33H plan-3 C16 0.020 -33H plan-3 O3 0.020 -33H plan-3 O4 0.020 -33H plan-4 C1 0.020 -33H plan-4 C2 0.020 -33H plan-4 C5 0.020 -33H plan-4 N1 0.020 +33H plan-1 C1 0.020 +33H plan-1 C13 0.020 +33H plan-1 C14 0.020 +33H plan-1 C15 0.020 +33H plan-1 C16 0.020 +33H plan-1 C17 0.020 +33H plan-1 H6 0.020 +33H plan-1 N1 0.020 +33H plan-1 S1 0.020 +33H plan-2 C2 0.020 +33H plan-2 C3 0.020 +33H plan-2 N1 0.020 +33H plan-2 O2 0.020 +33H plan-3 C15 0.020 +33H plan-3 C16 0.020 +33H plan-3 O3 0.020 +33H plan-3 O4 0.020 +33H plan-4 C1 0.020 +33H plan-4 C2 0.020 +33H plan-4 C5 0.020 +33H plan-4 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +33H ring-1 C1 YES +33H ring-1 C13 YES +33H ring-1 C14 YES +33H ring-1 C15 YES +33H ring-1 S1 YES +33H ring-2 C2 NO +33H ring-2 C3 NO +33H ring-2 O1 NO +33H ring-2 N1 NO +33H ring-2 C4 NO +33H ring-2 C5 NO +33H ring-3 C11 NO +33H ring-3 C6 NO +33H ring-3 C7 NO +33H ring-3 C8 NO +33H ring-3 C9 NO +33H ring-3 C10 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -33H SMILES ACDLabs 12.01 O=C3N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(C2CCCCC2)COC3CC(O)C -33H InChI InChI 1.03 InChI=1S/C24H33NO5S/c1-15(26)12-20-22(27)25(19(14-30-20)16-8-6-5-7-9-16)18-13-17(10-11-24(2,3)4)31-21(18)23(28)29/h13,15-16,19-20,26H,5-9,12,14H2,1-4H3,(H,28,29)/t15-,19+,20-/m1/s1 -33H InChIKey InChI 1.03 HBHITDKHOXLFLK-UIAACRFSSA-N -33H SMILES_CANONICAL CACTVS 3.385 C[C@@H](O)C[C@H]1OC[C@@H](C2CCCCC2)N(C1=O)c3cc(sc3C(O)=O)C#CC(C)(C)C -33H SMILES CACTVS 3.385 C[CH](O)C[CH]1OC[CH](C2CCCCC2)N(C1=O)c3cc(sc3C(O)=O)C#CC(C)(C)C -33H SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 C[C@H](C[C@@H]1C(=O)N([C@@H](CO1)C2CCCCC2)c3cc(sc3C(=O)O)C#CC(C)(C)C)O -33H SMILES "OpenEye OEToolkits" 1.9.2 CC(CC1C(=O)N(C(CO1)C2CCCCC2)c3cc(sc3C(=O)O)C#CC(C)(C)C)O +33H SMILES ACDLabs 12.01 "O=C3N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(C2CCCCC2)COC3CC(O)C" +33H InChI InChI 1.03 "InChI=1S/C24H33NO5S/c1-15(26)12-20-22(27)25(19(14-30-20)16-8-6-5-7-9-16)18-13-17(10-11-24(2,3)4)31-21(18)23(28)29/h13,15-16,19-20,26H,5-9,12,14H2,1-4H3,(H,28,29)/t15-,19+,20-/m1/s1" +33H InChIKey InChI 1.03 HBHITDKHOXLFLK-UIAACRFSSA-N +33H SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)C[C@H]1OC[C@@H](C2CCCCC2)N(C1=O)c3cc(sc3C(O)=O)C#CC(C)(C)C" +33H SMILES CACTVS 3.385 "C[CH](O)C[CH]1OC[CH](C2CCCCC2)N(C1=O)c3cc(sc3C(O)=O)C#CC(C)(C)C" +33H SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H](C[C@@H]1C(=O)N([C@@H](CO1)C2CCCCC2)c3cc(sc3C(=O)O)C#CC(C)(C)C)O" +33H SMILES "OpenEye OEToolkits" 1.9.2 "CC(CC1C(=O)N(C(CO1)C2CCCCC2)c3cc(sc3C(=O)O)C#CC(C)(C)C)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -33H acedrg 243 "dictionary generator" -33H acedrg_database 11 "data source" -33H rdkit 2017.03.2 "Chemoinformatics tool" -33H refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +33H acedrg 326 "dictionary generator" +33H acedrg_database 12 "data source" +33H rdkit 2023.03.3 "Chemoinformatics tool" +33H servalcat 0.4.120 'optimization tool' diff --git a/3/34I.cif b/3/34I.cif index a544d9daf..c871b7fbd 100644 --- a/3/34I.cif +++ b/3/34I.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,114 +7,162 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -34I 34I N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide NON-POLYMER 41 27 . -# +34I 34I "N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide" NON-POLYMER 41 27 . + data_comp_34I -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -34I C1 C CR16 0 22.984 4.341 32.333 -34I C2 C CR66 0 23.525 5.234 31.397 -34I C3 C CR66 0 24.924 5.303 31.243 -34I C4 C CR16 0 25.734 4.469 32.016 -34I C5 C CR16 0 25.192 3.583 32.929 -34I C6 C CR16 0 23.813 3.523 33.082 -34I C7 C CH2 0 25.494 6.275 30.248 -34I C8 C CH2 0 24.670 7.544 30.190 -34I C9 C CR6 0 23.189 7.298 30.102 -34I N10 N NR6 0 22.711 6.106 30.605 -34I C11 C CH2 0 21.294 5.755 30.300 -34I C12 C C 0 20.328 6.328 31.321 -34I O13 O O 0 19.767 5.601 32.139 -34I N14 N NH1 0 20.128 7.686 31.251 -34I C15 C CR5 0 19.541 8.491 32.200 -34I S16 S S2 0 18.034 8.194 32.878 -34I C17 C CR15 0 17.972 9.522 33.894 -34I C18 C CR5 0 19.130 10.257 33.737 -34I C19 C CR5 0 20.025 9.676 32.775 -34I C20 C CR5 0 21.304 10.264 32.430 -34I N21 N NR5 0 21.498 11.502 31.959 -34I N22 N NRD5 0 22.822 11.712 31.751 -34I C23 C CR15 0 23.379 10.580 32.111 -34I N24 N NRD5 0 22.482 9.664 32.536 -34I C25 C CSP 0 19.417 11.456 34.443 -34I O26 O O 0 22.456 8.122 29.565 -34I N27 N NSP 0 19.648 12.407 35.045 -34I H1 H H 0 22.049 4.283 32.451 -34I H4 H H 0 26.669 4.515 31.907 -34I H5 H H 0 25.754 3.025 33.443 -34I H6 H H 0 23.435 2.923 33.701 -34I H7 H H 0 25.516 5.863 29.367 -34I H7A H H 0 26.409 6.496 30.498 -34I H8 H H 0 24.943 8.062 29.417 -34I H8A H H 0 24.848 8.073 30.983 -34I H11 H H 0 21.200 4.789 30.285 -34I H11A H H 0 21.057 6.080 29.417 -34I HN14 H H 0 20.397 8.098 30.523 -34I H17 H H 0 17.239 9.693 34.460 -34I HN21 H H 0 20.871 12.182 31.771 -34I H23 H H 0 24.301 10.427 32.076 +34I C1 C1 C CR16 0 0.525 0.248 -2.582 +34I C2 C2 C CR66 0 -0.414 1.035 -1.892 +34I C3 C3 C CR66 0 -1.769 0.668 -1.966 +34I C4 C4 C CR16 0 -2.144 -0.437 -2.729 +34I C5 C5 C CR16 0 -1.213 -1.184 -3.414 +34I C6 C6 C CR16 0 0.119 -0.835 -3.338 +34I C7 C7 C CH2 0 -2.818 1.459 -1.231 +34I C8 C8 C CH2 0 -2.450 2.910 -1.154 +34I C9 C9 C CR6 0 -1.029 3.103 -0.697 +34I N10 N10 N NH0 0 -0.075 2.178 -1.077 +34I C11 C11 C CH2 0 1.297 2.458 -0.620 +34I C12 C12 C C 0 1.516 2.073 0.835 +34I O13 O13 O O 0 1.751 2.937 1.678 +34I N14 N14 N NH1 0 1.414 0.738 1.134 +34I C15 C15 C CR5 0 1.632 0.057 2.324 +34I S16 S16 S S2 0 2.268 0.808 3.736 +34I C17 C17 C CR15 0 2.242 -0.606 4.647 +34I C18 C18 C CR5 0 1.771 -1.657 3.924 +34I C19 C19 C CR5 0 1.415 -1.299 2.554 +34I C20 C20 C CR5 0 0.878 -2.236 1.564 +34I N21 N21 N NH1 0 0.639 -3.555 1.643 +34I N22 N22 N N20 0 0.132 -4.003 0.449 +34I C23 C23 C CR15 0 0.086 -2.928 -0.308 +34I N24 N24 N N20 0 0.534 -1.825 0.332 +34I C25 C25 C CSP 0 1.681 -2.940 4.542 +34I O26 O26 O O 0 -0.789 4.090 -0.000 +34I N27 N27 N NSP 0 1.609 -3.967 5.037 +34I H1 H1 H H 0 1.438 0.464 -2.563 +34I H4 H4 H H 0 -3.059 -0.671 -2.776 +34I H5 H5 H H 0 -1.482 -1.929 -3.926 +34I H6 H6 H H 0 0.763 -1.342 -3.803 +34I H7 H7 H H 0 -2.920 1.103 -0.330 +34I H7A H7A H H 0 -3.677 1.370 -1.683 +34I H8 H8 H H 0 -3.048 3.362 -0.532 +34I H8A H8A H H 0 -2.558 3.318 -2.031 +34I H11 H11 H H 0 1.487 3.403 -0.725 +34I H11A H11A H H 0 1.940 1.980 -1.163 +34I HN14 HN14 H H 0 1.180 0.211 0.485 +34I H17 H17 H H 0 2.522 -0.646 5.543 +34I HN21 HN21 H H 0 0.757 -4.133 2.321 +34I H23 H23 H H 0 -0.221 -2.926 -1.192 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +34I C1 C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|C<4>} +34I C2 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(N[6]C[6]C){1|C<3>,1|C<4>,1|O<1>,4|H<1>} +34I C3 C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>} +34I C4 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>,3|H<1>} +34I C5 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +34I C6 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +34I C7 C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(H)2{1|H<1>,1|N<3>,1|O<1>,2|C<3>} +34I C8 C[6](C[6]C[6,6a]HH)(C[6]N[6]O)(H)2{1|C<4>,2|C<3>} +34I C9 C[6](N[6]C[6,6a]C)(C[6]C[6]HH)(O){2|C<3>,2|H<1>} +34I N10 N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCHH){1|C<4>,2|C<3>,3|H<1>} +34I C11 C(N[6]C[6,6a]C[6])(CNO)(H)2 +34I C12 C(CN[6]HH)(NC[5a]H)(O) +34I O13 O(CCN) +34I N14 N(C[5a]C[5a]S[5a])(CCO)(H) +34I C15 C[5a](C[5a]C[5a]2)(S[5a]C[5a])(NCH){1|C<2>,1|H<1>,1|N<2>,1|N<3>} +34I S16 S[5a](C[5a]C[5a]H)(C[5a]C[5a]N){1|C<2>,1|C<3>} +34I C17 C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|N<3>} +34I C18 C[5a](C[5a]C[5a]2)(C[5a]S[5a]H)(CN){1|N<2>,2|N<3>} +34I C19 C[5a](C[5a]C[5a]C)(C[5a]N[5a]2)(C[5a]S[5a]N){1|C<3>,1|N<2>,2|H<1>} +34I C20 C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(N[5a]C[5a]){1|C<2>,1|C<3>,1|H<1>,1|N<3>,1|S<2>} +34I N21 N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(H){1|H<1>,2|C<3>} +34I N22 N[5a](C[5a]N[5a]H)(N[5a]C[5a]H){1|C<3>} +34I C23 C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|C<3>,1|H<1>} +34I N24 N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H){1|H<1>,2|C<3>} +34I C25 C(C[5a]C[5a]2)(N) +34I O26 O(C[6]C[6]N[6]) +34I N27 N(CC[5a]) +34I H1 H(C[6a]C[6,6a]C[6a]) +34I H4 H(C[6a]C[6,6a]C[6a]) +34I H5 H(C[6a]C[6a]2) +34I H6 H(C[6a]C[6a]2) +34I H7 H(C[6]C[6,6a]C[6]H) +34I H7A H(C[6]C[6,6a]C[6]H) +34I H8 H(C[6]C[6]2H) +34I H8A H(C[6]C[6]2H) +34I H11 H(CN[6]CH) +34I H11A H(CN[6]CH) +34I HN14 H(NC[5a]C) +34I H17 H(C[5a]C[5a]S[5a]) +34I HN21 H(N[5a]C[5a]N[5a]) +34I H23 H(C[5a]N[5a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -34I C1 C2 DOUBLE y 1.393 0.0100 1.393 0.0100 -34I C1 C6 SINGLE y 1.381 0.0100 1.381 0.0100 -34I C2 N10 SINGLE n 1.422 0.0100 1.422 0.0100 -34I C2 C3 SINGLE y 1.401 0.0100 1.401 0.0100 -34I C3 C7 SINGLE n 1.502 0.0100 1.502 0.0100 -34I C3 C4 DOUBLE y 1.393 0.0100 1.393 0.0100 -34I C4 C5 SINGLE y 1.382 0.0100 1.382 0.0100 -34I C5 C6 DOUBLE y 1.387 0.0140 1.387 0.0140 -34I C7 C8 SINGLE n 1.507 0.0200 1.507 0.0200 -34I C8 C9 SINGLE n 1.502 0.0100 1.502 0.0100 -34I C9 O26 DOUBLE n 1.225 0.0100 1.225 0.0100 -34I C9 N10 SINGLE n 1.371 0.0100 1.371 0.0100 -34I N10 C11 SINGLE n 1.464 0.0200 1.464 0.0200 -34I C11 C12 SINGLE n 1.515 0.0140 1.515 0.0140 -34I C12 N14 SINGLE n 1.364 0.0154 1.364 0.0154 -34I C12 O13 DOUBLE n 1.229 0.0107 1.229 0.0107 -34I N14 C15 SINGLE n 1.374 0.0100 1.374 0.0100 -34I C15 C19 DOUBLE y 1.389 0.0200 1.389 0.0200 -34I C15 S16 SINGLE y 1.695 0.0200 1.695 0.0200 -34I S16 C17 SINGLE y 1.695 0.0200 1.695 0.0200 -34I C17 C18 DOUBLE y 1.371 0.0200 1.371 0.0200 -34I C18 C19 SINGLE y 1.403 0.0200 1.403 0.0200 -34I C18 C25 SINGLE n 1.420 0.0100 1.420 0.0100 -34I C19 C20 SINGLE n 1.446 0.0162 1.446 0.0162 -34I C20 N24 DOUBLE y 1.328 0.0100 1.328 0.0100 -34I C20 N21 SINGLE y 1.337 0.0100 1.337 0.0100 -34I N21 N22 SINGLE y 1.354 0.0100 1.354 0.0100 -34I N22 C23 DOUBLE y 1.312 0.0100 1.312 0.0100 -34I C23 N24 SINGLE y 1.353 0.0100 1.353 0.0100 -34I C25 N27 TRIPLE n 1.149 0.0200 1.149 0.0200 -34I C1 H1 SINGLE n 1.082 0.0130 0.947 0.0171 -34I C4 H4 SINGLE n 1.082 0.0130 0.943 0.0132 -34I C5 H5 SINGLE n 1.082 0.0130 0.944 0.0178 -34I C6 H6 SINGLE n 1.082 0.0130 0.942 0.0177 -34I C7 H7 SINGLE n 1.089 0.0100 0.973 0.0100 -34I C7 H7A SINGLE n 1.089 0.0100 0.973 0.0100 -34I C8 H8 SINGLE n 1.089 0.0100 0.970 0.0130 -34I C8 H8A SINGLE n 1.089 0.0100 0.970 0.0130 -34I C11 H11 SINGLE n 1.089 0.0100 0.970 0.0100 -34I C11 H11A SINGLE n 1.089 0.0100 0.970 0.0100 -34I N14 HN14 SINGLE n 1.016 0.0100 0.878 0.0200 -34I C17 H17 SINGLE n 1.082 0.0130 0.942 0.0200 -34I N21 HN21 SINGLE n 1.016 0.0100 0.943 0.0200 -34I C23 H23 SINGLE n 1.082 0.0130 0.936 0.0108 +34I C1 C2 DOUBLE y 1.395 0.0100 1.395 0.0100 +34I C1 C6 SINGLE y 1.381 0.0100 1.381 0.0100 +34I C2 N10 SINGLE n 1.416 0.0117 1.416 0.0117 +34I C2 C3 SINGLE y 1.398 0.0100 1.398 0.0100 +34I C3 C7 SINGLE n 1.503 0.0100 1.503 0.0100 +34I C3 C4 DOUBLE y 1.393 0.0100 1.393 0.0100 +34I C4 C5 SINGLE y 1.381 0.0100 1.381 0.0100 +34I C5 C6 DOUBLE y 1.387 0.0144 1.387 0.0144 +34I C7 C8 SINGLE n 1.506 0.0200 1.506 0.0200 +34I C8 C9 SINGLE n 1.504 0.0116 1.504 0.0116 +34I C9 O26 DOUBLE n 1.229 0.0102 1.229 0.0102 +34I C9 N10 SINGLE n 1.368 0.0100 1.368 0.0100 +34I N10 C11 SINGLE n 1.459 0.0100 1.459 0.0100 +34I C11 C12 SINGLE n 1.518 0.0100 1.518 0.0100 +34I C12 N14 SINGLE n 1.361 0.0118 1.361 0.0118 +34I C12 O13 DOUBLE n 1.229 0.0100 1.229 0.0100 +34I N14 C15 SINGLE n 1.381 0.0100 1.381 0.0100 +34I C15 C19 DOUBLE y 1.382 0.0100 1.382 0.0100 +34I C15 S16 SINGLE y 1.725 0.0155 1.725 0.0155 +34I S16 C17 SINGLE y 1.706 0.0189 1.706 0.0189 +34I C17 C18 DOUBLE y 1.361 0.0187 1.361 0.0187 +34I C18 C19 SINGLE y 1.423 0.0200 1.423 0.0200 +34I C18 C25 SINGLE n 1.426 0.0100 1.426 0.0100 +34I C19 C20 SINGLE n 1.445 0.0179 1.445 0.0179 +34I C20 N24 DOUBLE y 1.340 0.0200 1.340 0.0200 +34I C20 N21 SINGLE y 1.340 0.0100 1.340 0.0100 +34I N21 N22 SINGLE y 1.371 0.0118 1.371 0.0118 +34I N22 C23 DOUBLE y 1.322 0.0200 1.322 0.0200 +34I C23 N24 SINGLE y 1.354 0.0100 1.354 0.0100 +34I C25 N27 TRIPLE n 1.142 0.0107 1.142 0.0107 +34I C1 H1 SINGLE n 1.085 0.0150 0.945 0.0200 +34I C4 H4 SINGLE n 1.085 0.0150 0.946 0.0195 +34I C5 H5 SINGLE n 1.085 0.0150 0.943 0.0200 +34I C6 H6 SINGLE n 1.085 0.0150 0.942 0.0180 +34I C7 H7 SINGLE n 1.092 0.0100 0.974 0.0100 +34I C7 H7A SINGLE n 1.092 0.0100 0.974 0.0100 +34I C8 H8 SINGLE n 1.092 0.0100 0.973 0.0118 +34I C8 H8A SINGLE n 1.092 0.0100 0.973 0.0118 +34I C11 H11 SINGLE n 1.092 0.0100 0.970 0.0100 +34I C11 H11A SINGLE n 1.092 0.0100 0.970 0.0100 +34I N14 HN14 SINGLE n 1.013 0.0120 0.867 0.0200 +34I C17 H17 SINGLE n 1.085 0.0150 0.939 0.0156 +34I N21 HN21 SINGLE n 1.013 0.0120 0.902 0.0200 +34I C23 H23 SINGLE n 1.085 0.0150 0.936 0.0103 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -123,79 +170,80 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -34I C2 C1 C6 119.660 1.50 -34I C2 C1 H1 120.222 1.50 -34I C6 C1 H1 120.118 1.50 -34I C1 C2 N10 121.596 1.50 -34I C1 C2 C3 119.257 1.50 -34I N10 C2 C3 119.147 1.50 -34I C2 C3 C7 118.650 1.56 -34I C2 C3 C4 118.527 1.50 -34I C7 C3 C4 122.823 1.82 -34I C3 C4 C5 121.777 1.50 -34I C3 C4 H4 118.614 1.50 -34I C5 C4 H4 119.609 1.50 -34I C4 C5 C6 120.057 1.50 -34I C4 C5 H5 119.935 1.50 -34I C6 C5 H5 120.008 1.50 -34I C1 C6 C5 120.723 1.50 -34I C1 C6 H6 119.457 1.50 -34I C5 C6 H6 119.820 1.50 -34I C3 C7 C8 111.063 1.50 -34I C3 C7 H7 109.423 1.50 -34I C3 C7 H7A 109.423 1.50 -34I C8 C7 H7 109.329 1.50 -34I C8 C7 H7A 109.329 1.50 -34I H7 C7 H7A 107.825 1.50 -34I C7 C8 C9 113.385 1.50 -34I C7 C8 H8 109.032 1.50 -34I C7 C8 H8A 109.032 1.50 -34I C9 C8 H8 108.553 1.50 -34I C9 C8 H8A 108.553 1.50 -34I H8 C8 H8A 107.965 1.50 -34I C8 C9 O26 121.365 1.50 -34I C8 C9 N10 117.388 1.51 -34I O26 C9 N10 121.246 1.50 -34I C2 N10 C9 123.095 1.51 -34I C2 N10 C11 120.171 1.50 -34I C9 N10 C11 116.734 1.50 -34I N10 C11 C12 111.860 1.58 -34I N10 C11 H11 109.064 1.50 -34I N10 C11 H11A 109.064 1.50 -34I C12 C11 H11 109.182 1.50 -34I C12 C11 H11A 109.182 1.50 -34I H11 C11 H11A 107.885 1.50 -34I C11 C12 N14 115.107 1.58 -34I C11 C12 O13 121.728 1.50 -34I N14 C12 O13 123.165 1.50 -34I C12 N14 C15 125.152 2.96 -34I C12 N14 HN14 118.063 2.44 -34I C15 N14 HN14 116.784 2.55 -34I N14 C15 C19 128.573 2.72 -34I N14 C15 S16 123.343 3.00 -34I C19 C15 S16 108.085 3.00 -34I C15 S16 C17 108.085 3.00 -34I S16 C17 C18 108.085 3.00 -34I S16 C17 H17 122.997 3.00 -34I C18 C17 H17 128.918 2.15 -34I C17 C18 C19 107.873 2.27 -34I C17 C18 C25 126.983 1.90 -34I C19 C18 C25 125.144 2.00 -34I C15 C19 C18 107.873 2.27 -34I C15 C19 C20 126.063 3.00 -34I C18 C19 C20 126.063 3.00 -34I C19 C20 N24 124.894 2.44 -34I C19 C20 N21 126.631 3.00 -34I N24 C20 N21 108.475 1.50 -34I C20 N21 N22 108.495 1.50 -34I C20 N21 HN21 130.431 3.00 -34I N22 N21 HN21 121.073 3.00 -34I N21 N22 C23 102.991 1.50 -34I N22 C23 N24 113.452 1.50 -34I N22 C23 H23 123.017 1.50 -34I N24 C23 H23 123.530 1.50 -34I C20 N24 C23 106.586 1.65 -34I C18 C25 N27 178.257 1.50 +34I C2 C1 C6 119.555 1.50 +34I C2 C1 H1 120.268 1.50 +34I C6 C1 H1 120.177 1.50 +34I C1 C2 N10 121.221 1.50 +34I C1 C2 C3 119.679 1.64 +34I N10 C2 C3 119.100 1.50 +34I C2 C3 C7 118.638 3.00 +34I C2 C3 C4 118.592 1.50 +34I C7 C3 C4 122.770 3.00 +34I C3 C4 C5 121.511 1.50 +34I C3 C4 H4 118.878 1.50 +34I C5 C4 H4 119.611 1.50 +34I C4 C5 C6 120.009 1.50 +34I C4 C5 H5 119.975 1.50 +34I C6 C5 H5 120.016 1.50 +34I C1 C6 C5 120.654 1.50 +34I C1 C6 H6 119.509 1.50 +34I C5 C6 H6 119.837 1.50 +34I C3 C7 C8 110.993 1.50 +34I C3 C7 H7 109.487 1.50 +34I C3 C7 H7A 109.487 1.50 +34I C8 C7 H7 109.383 1.50 +34I C8 C7 H7A 109.383 1.50 +34I H7 C7 H7A 107.822 2.06 +34I C7 C8 C9 113.133 2.67 +34I C7 C8 H8 109.035 1.50 +34I C7 C8 H8A 109.035 1.50 +34I C9 C8 H8 108.592 1.50 +34I C9 C8 H8A 108.592 1.50 +34I H8 C8 H8A 107.940 1.50 +34I C8 C9 O26 121.526 2.83 +34I C8 C9 N10 116.831 2.33 +34I O26 C9 N10 121.643 1.50 +34I C2 N10 C9 122.766 2.20 +34I C2 N10 C11 120.137 1.50 +34I C9 N10 C11 117.097 2.61 +34I N10 C11 C12 111.746 2.55 +34I N10 C11 H11 109.194 1.50 +34I N10 C11 H11A 109.194 1.50 +34I C12 C11 H11 109.040 1.50 +34I C12 C11 H11A 109.040 1.50 +34I H11 C11 H11A 107.977 1.50 +34I C11 C12 N14 115.391 2.31 +34I C11 C12 O13 121.865 1.50 +34I N14 C12 O13 122.745 1.50 +34I C12 N14 C15 125.514 3.00 +34I C12 N14 HN14 118.597 2.31 +34I C15 N14 HN14 115.890 3.00 +34I N14 C15 C19 125.602 2.24 +34I N14 C15 S16 122.771 1.50 +34I C19 C15 S16 111.627 1.50 +34I C15 S16 C17 97.225 1.50 +34I S16 C17 C18 112.750 1.50 +34I S16 C17 H17 122.939 1.50 +34I C18 C17 H17 124.312 2.56 +34I C17 C18 C19 109.729 3.00 +34I C17 C18 C25 124.964 3.00 +34I C19 C18 C25 125.307 3.00 +34I C15 C19 C18 108.670 3.00 +34I C15 C19 C20 126.146 3.00 +34I C18 C19 C20 125.185 3.00 +34I C19 C20 N24 123.146 3.00 +34I C19 C20 N21 128.097 3.00 +34I N24 C20 N21 108.757 1.50 +34I C20 N21 N22 108.811 1.50 +34I C20 N21 HN21 129.736 3.00 +34I N22 N21 HN21 121.452 3.00 +34I N21 N22 C23 103.315 3.00 +34I N22 C23 N24 112.847 1.50 +34I N22 C23 H23 123.695 2.08 +34I N24 C23 H23 123.458 1.50 +34I C20 N24 C23 106.269 3.00 +34I C18 C25 N27 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -206,102 +254,132 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -34I const_16 C6 C1 C2 N10 180.000 10.0 2 -34I const_43 C2 C1 C6 C5 0.000 10.0 2 -34I sp2_sp3_20 N14 C12 C11 N10 120.000 10.0 6 -34I sp2_sp2_9 C11 C12 N14 C15 180.000 5.0 2 -34I sp2_sp2_13 C19 C15 N14 C12 180.000 5.0 2 -34I const_48 N14 C15 S16 C17 180.000 10.0 2 -34I const_sp2_sp2_3 N14 C15 C19 C18 180.000 5.0 2 -34I const_13 C18 C17 S16 C15 0.000 10.0 2 -34I const_10 S16 C17 C18 C25 180.000 10.0 2 -34I const_sp2_sp2_7 C25 C18 C19 C15 180.000 5.0 2 -34I other_tor_1 N27 C25 C18 C17 90.000 10.0 1 -34I sp2_sp2_18 C15 C19 C20 N24 0.000 5.0 2 -34I const_51 C19 C20 N21 N22 180.000 10.0 2 -34I const_36 C19 C20 N24 C23 180.000 10.0 2 -34I const_20 C1 C2 C3 C7 180.000 10.0 2 -34I sp2_sp2_4 C1 C2 N10 C11 0.000 5.0 2 -34I const_41 C20 N21 N22 C23 0.000 10.0 2 -34I const_39 N24 C23 N22 N21 0.000 10.0 2 -34I const_37 N22 C23 N24 C20 0.000 10.0 2 -34I const_23 C2 C3 C4 C5 0.000 10.0 2 -34I sp2_sp3_7 C2 C3 C7 C8 0.000 10.0 6 -34I const_27 C3 C4 C5 C6 0.000 10.0 2 -34I const_31 C4 C5 C6 C1 0.000 10.0 2 -34I sp3_sp3_1 C3 C7 C8 C9 -60.000 10.0 3 -34I sp2_sp3_4 O26 C9 C8 C7 180.000 10.0 6 -34I sp2_sp2_8 O26 C9 N10 C11 0.000 5.0 2 -34I sp2_sp3_14 C2 N10 C11 C12 -90.000 10.0 6 +34I const_0 C6 C1 C2 N10 180.000 0.0 1 +34I const_1 C2 C1 C6 C5 0.000 0.0 1 +34I sp2_sp3_1 N14 C12 C11 N10 120.000 20.0 6 +34I sp2_sp2_1 C11 C12 N14 C15 180.000 5.0 2 +34I sp2_sp2_2 C19 C15 N14 C12 180.000 5.0 2 +34I const_2 N14 C15 S16 C17 180.000 0.0 1 +34I const_3 N14 C15 C19 C18 180.000 0.0 1 +34I const_4 C18 C17 S16 C15 0.000 0.0 1 +34I const_5 S16 C17 C18 C25 180.000 0.0 1 +34I const_6 C25 C18 C19 C15 180.000 0.0 1 +34I sp2_sp2_3 C15 C19 C20 N24 0.000 5.0 2 +34I const_7 C19 C20 N21 N22 180.000 0.0 1 +34I const_8 C19 C20 N24 C23 180.000 0.0 1 +34I const_9 C1 C2 C3 C7 180.000 0.0 1 +34I sp2_sp2_4 C1 C2 N10 C11 0.000 5.0 1 +34I const_10 C20 N21 N22 C23 0.000 0.0 1 +34I const_11 N24 C23 N22 N21 0.000 0.0 1 +34I const_12 N22 C23 N24 C20 0.000 0.0 1 +34I const_13 C2 C3 C4 C5 0.000 0.0 1 +34I sp2_sp3_2 C2 C3 C7 C8 0.000 20.0 6 +34I const_14 C3 C4 C5 C6 0.000 0.0 1 +34I const_15 C4 C5 C6 C1 0.000 0.0 1 +34I sp3_sp3_1 C3 C7 C8 C9 -60.000 10.0 3 +34I sp2_sp3_3 O26 C9 C8 C7 180.000 20.0 6 +34I sp2_sp2_5 O26 C9 N10 C11 0.000 5.0 1 +34I sp2_sp3_4 C2 N10 C11 C12 -90.000 20.0 6 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -34I plan-1 C1 0.020 -34I plan-1 C2 0.020 -34I plan-1 C3 0.020 -34I plan-1 C4 0.020 -34I plan-1 C5 0.020 -34I plan-1 C6 0.020 -34I plan-1 C7 0.020 -34I plan-1 H1 0.020 -34I plan-1 H4 0.020 -34I plan-1 H5 0.020 -34I plan-1 H6 0.020 -34I plan-1 N10 0.020 -34I plan-2 C15 0.020 -34I plan-2 C17 0.020 -34I plan-2 C18 0.020 -34I plan-2 C19 0.020 -34I plan-2 C20 0.020 -34I plan-2 C25 0.020 -34I plan-2 H17 0.020 -34I plan-2 N14 0.020 -34I plan-2 S16 0.020 -34I plan-3 C19 0.020 -34I plan-3 C20 0.020 -34I plan-3 C23 0.020 -34I plan-3 H23 0.020 -34I plan-3 HN21 0.020 -34I plan-3 N21 0.020 -34I plan-3 N22 0.020 -34I plan-3 N24 0.020 -34I plan-4 C8 0.020 -34I plan-4 C9 0.020 -34I plan-4 N10 0.020 -34I plan-4 O26 0.020 -34I plan-5 C11 0.020 -34I plan-5 C2 0.020 -34I plan-5 C9 0.020 -34I plan-5 N10 0.020 -34I plan-6 C11 0.020 -34I plan-6 C12 0.020 -34I plan-6 N14 0.020 -34I plan-6 O13 0.020 -34I plan-7 C12 0.020 -34I plan-7 C15 0.020 -34I plan-7 HN14 0.020 -34I plan-7 N14 0.020 +34I plan-1 C1 0.020 +34I plan-1 C2 0.020 +34I plan-1 C3 0.020 +34I plan-1 C4 0.020 +34I plan-1 C5 0.020 +34I plan-1 C6 0.020 +34I plan-1 C7 0.020 +34I plan-1 H1 0.020 +34I plan-1 H4 0.020 +34I plan-1 H5 0.020 +34I plan-1 H6 0.020 +34I plan-1 N10 0.020 +34I plan-2 C15 0.020 +34I plan-2 C17 0.020 +34I plan-2 C18 0.020 +34I plan-2 C19 0.020 +34I plan-2 C20 0.020 +34I plan-2 C25 0.020 +34I plan-2 H17 0.020 +34I plan-2 N14 0.020 +34I plan-2 S16 0.020 +34I plan-3 C19 0.020 +34I plan-3 C20 0.020 +34I plan-3 C23 0.020 +34I plan-3 H23 0.020 +34I plan-3 HN21 0.020 +34I plan-3 N21 0.020 +34I plan-3 N22 0.020 +34I plan-3 N24 0.020 +34I plan-4 C8 0.020 +34I plan-4 C9 0.020 +34I plan-4 N10 0.020 +34I plan-4 O26 0.020 +34I plan-5 C11 0.020 +34I plan-5 C2 0.020 +34I plan-5 C9 0.020 +34I plan-5 N10 0.020 +34I plan-6 C11 0.020 +34I plan-6 C12 0.020 +34I plan-6 N14 0.020 +34I plan-6 O13 0.020 +34I plan-7 C12 0.020 +34I plan-7 C15 0.020 +34I plan-7 HN14 0.020 +34I plan-7 N14 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +34I ring-1 C1 YES +34I ring-1 C2 YES +34I ring-1 C3 YES +34I ring-1 C4 YES +34I ring-1 C5 YES +34I ring-1 C6 YES +34I ring-2 C15 YES +34I ring-2 S16 YES +34I ring-2 C17 YES +34I ring-2 C18 YES +34I ring-2 C19 YES +34I ring-3 C20 YES +34I ring-3 N21 YES +34I ring-3 N22 YES +34I ring-3 C23 YES +34I ring-3 N24 YES +34I ring-4 C2 NO +34I ring-4 C3 NO +34I ring-4 C7 NO +34I ring-4 C8 NO +34I ring-4 C9 NO +34I ring-4 N10 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -34I SMILES ACDLabs 12.01 N#Cc2c(c1ncnn1)c(sc2)NC(=O)CN4c3ccccc3CCC4=O -34I SMILES_CANONICAL CACTVS 3.370 O=C(CN1C(=O)CCc2ccccc12)Nc3scc(C#N)c3c4[nH]ncn4 -34I SMILES CACTVS 3.370 O=C(CN1C(=O)CCc2ccccc12)Nc3scc(C#N)c3c4[nH]ncn4 -34I SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 c1ccc2c(c1)CCC(=O)N2CC(=O)Nc3c(c(cs3)C#N)c4[nH]ncn4 -34I SMILES "OpenEye OEToolkits" 1.7.2 c1ccc2c(c1)CCC(=O)N2CC(=O)Nc3c(c(cs3)C#N)c4[nH]ncn4 -34I InChI InChI 1.03 InChI=1S/C18H14N6O2S/c19-7-12-9-27-18(16(12)17-20-10-21-23-17)22-14(25)8-24-13-4-2-1-3-11(13)5-6-15(24)26/h1-4,9-10H,5-6,8H2,(H,22,25)(H,20,21,23) -34I InChIKey InChI 1.03 WNRCGOJLZOLSJN-UHFFFAOYSA-N +34I SMILES ACDLabs 12.01 "N#Cc2c(c1ncnn1)c(sc2)NC(=O)CN4c3ccccc3CCC4=O" +34I SMILES_CANONICAL CACTVS 3.370 "O=C(CN1C(=O)CCc2ccccc12)Nc3scc(C#N)c3c4[nH]ncn4" +34I SMILES CACTVS 3.370 "O=C(CN1C(=O)CCc2ccccc12)Nc3scc(C#N)c3c4[nH]ncn4" +34I SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)CCC(=O)N2CC(=O)Nc3c(c(cs3)C#N)c4[nH]ncn4" +34I SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)CCC(=O)N2CC(=O)Nc3c(c(cs3)C#N)c4[nH]ncn4" +34I InChI InChI 1.03 "InChI=1S/C18H14N6O2S/c19-7-12-9-27-18(16(12)17-20-10-21-23-17)22-14(25)8-24-13-4-2-1-3-11(13)5-6-15(24)26/h1-4,9-10H,5-6,8H2,(H,22,25)(H,20,21,23)" +34I InChIKey InChI 1.03 WNRCGOJLZOLSJN-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -34I acedrg 243 "dictionary generator" -34I acedrg_database 11 "data source" -34I rdkit 2017.03.2 "Chemoinformatics tool" -34I refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +34I acedrg 326 "dictionary generator" +34I acedrg_database 12 "data source" +34I rdkit 2023.03.3 "Chemoinformatics tool" +34I servalcat 0.4.120 'optimization tool' diff --git a/3/34N.cif b/3/34N.cif index 2776feebb..1ce761b4a 100644 --- a/3/34N.cif +++ b/3/34N.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,135 +7,194 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -34N 34N 4-cyano-N-{(3S)-3-(4-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]propyl}benzamide NON-POLYMER 52 31 . -# +34N 34N "4-cyano-N-{(3S)-3-(4-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]propyl}benzamide" NON-POLYMER 52 31 . + data_comp_34N -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -34N C5 C CR6 0 76.613 -8.743 72.759 -34N C6 C CR16 0 77.246 -8.681 71.525 -34N C7 C CR16 0 76.562 -9.078 70.388 -34N C8 C CR6 0 75.245 -9.537 70.461 -34N C10 C CR16 0 75.306 -9.200 72.860 -34N C13 C CH2 0 73.574 -9.155 66.977 -34N C15 C C 0 74.654 -8.643 64.832 -34N C17 C CR6 0 74.751 -7.710 63.655 -34N C20 C CR6 0 74.964 -5.996 61.466 -34N C21 C CR16 0 76.108 -6.513 62.061 -34N C22 C CR16 0 75.997 -7.365 63.147 -34N C26 C CR16 0 76.115 -11.770 68.412 -34N C28 C CR6 0 75.471 -14.041 68.233 -34N F29 F F 0 75.783 -15.329 67.924 -34N C27 C CR16 0 76.437 -13.083 68.094 -34N C30 C CR16 0 74.206 -13.762 68.668 -34N C31 C CR16 0 73.890 -12.445 68.983 -34N C25 C CR6 0 74.837 -11.428 68.857 -34N C11 C CH1 0 74.491 -9.981 69.207 -34N C9 C CR16 0 74.634 -9.594 71.714 -34N S2 S S3 0 77.493 -8.236 74.207 -34N O3 O O 0 76.556 -8.053 75.279 -34N O4 O O 0 78.336 -7.130 73.853 -34N C1 C CH3 0 78.517 -9.605 74.596 -34N C12 C CH2 0 74.660 -9.013 68.024 -34N N14 N NH1 0 73.812 -8.304 65.818 -34N O16 O O 0 75.325 -9.675 64.860 -34N C23 C CSP 0 75.075 -5.109 60.337 -34N N24 N NSP 0 75.155 -4.433 59.411 -34N C19 C CR16 0 73.712 -6.337 61.963 -34N C18 C CR16 0 73.611 -7.195 63.050 -34N H6 H H 0 78.132 -8.372 71.461 -34N H7 H H 0 76.997 -9.035 69.553 -34N H10 H H 0 74.878 -9.243 73.695 -34N H13 H H 0 72.712 -8.912 67.377 -34N H13A H H 0 73.517 -10.091 66.689 -34N H21 H H 0 76.960 -6.286 61.730 -34N H22 H H 0 76.775 -7.712 63.546 -34N H26 H H 0 76.769 -11.097 68.321 -34N H27 H H 0 77.298 -13.309 67.792 -34N H30 H H 0 73.565 -14.445 68.752 -34N H31 H H 0 73.021 -12.238 69.285 -34N H11 H H 0 73.528 -9.967 69.439 -34N H9 H H 0 73.746 -9.903 71.785 -34N H1 H H 0 78.339 -10.324 73.977 -34N H1A H H 0 78.330 -9.900 75.495 -34N H1B H H 0 79.443 -9.342 74.527 -34N H12 H H 0 74.651 -8.091 68.363 -34N H12A H H 0 75.532 -9.166 67.601 -34N HN14 H H 0 73.394 -7.538 65.780 -34N H19 H H 0 72.932 -5.992 61.566 -34N H18 H H 0 72.762 -7.421 63.385 +34N C5 C5 C CR6 0 -3.973 1.335 0.233 +34N C6 C6 C CR16 0 -3.837 0.428 1.269 +34N C7 C7 C CR16 0 -2.695 -0.346 1.350 +34N C8 C8 C CR6 0 -1.668 -0.229 0.416 +34N C10 C10 C CR16 0 -2.971 1.473 -0.711 +34N C13 C13 C CH2 0 1.147 0.544 1.836 +34N C15 C15 C C 0 3.296 0.449 0.582 +34N C17 C17 C CR6 0 4.114 0.945 -0.594 +34N C20 C20 C CR6 0 5.709 1.708 -2.757 +34N C21 C21 C CR16 0 4.550 2.408 -2.468 +34N C22 C22 C CR16 0 3.758 2.019 -1.406 +34N C26 C26 C CR16 0 -0.478 -3.075 -1.059 +34N C28 C28 C CR6 0 -1.210 -5.212 -0.369 +34N F29 F29 F F 0 -1.464 -6.517 -0.659 +34N C27 C27 C CR16 0 -0.734 -4.405 -1.359 +34N C30 C30 C CR16 0 -1.444 -4.767 0.897 +34N C31 C31 C CR16 0 -1.183 -3.436 1.187 +34N C25 C25 C CR6 0 -0.692 -2.559 0.218 +34N C11 C11 C CH1 0 -0.382 -1.071 0.455 +34N C9 C9 C CR16 0 -1.835 0.692 -0.615 +34N S2 S2 S S3 0 -5.435 2.330 0.128 +34N O3 O3 O O 0 -5.562 2.831 -1.212 +34N O4 O4 O O 0 -6.535 1.580 0.666 +34N C1 C1 C CH3 0 -5.119 3.685 1.195 +34N C12 C12 C CH2 0 0.475 -0.828 1.725 +34N N14 N14 N NH1 0 2.029 0.887 0.722 +34N O16 O16 O O 0 3.804 -0.316 1.411 +34N C23 C23 C CSP 0 6.535 2.105 -3.868 +34N N24 N24 N NSP 0 7.189 2.421 -4.750 +34N C19 C19 C CR16 0 6.071 0.625 -1.973 +34N C18 C18 C CR16 0 5.276 0.249 -0.912 +34N H6 H6 H H 0 -4.515 0.336 1.910 +34N H7 H7 H H 0 -2.610 -0.964 2.058 +34N H10 H10 H H 0 -3.060 2.088 -1.412 +34N H13 H13 H H 0 1.662 0.577 2.668 +34N H13A H13A H H 0 0.450 1.229 1.902 +34N H21 H21 H H 0 4.296 3.147 -2.996 +34N H22 H22 H H 0 2.980 2.511 -1.218 +34N H26 H26 H H 0 -0.147 -2.510 -1.739 +34N H27 H27 H H 0 -0.583 -4.743 -2.224 +34N H30 H30 H H 0 -1.774 -5.349 1.559 +34N H31 H31 H H 0 -1.346 -3.119 2.061 +34N H11 H11 H H 0 0.168 -0.782 -0.297 +34N H9 H9 H H 0 -1.158 0.790 -1.265 +34N H1 H1 H H 0 -5.027 3.362 2.103 +34N H1A H1A H H 0 -5.856 4.310 1.145 +34N H1B H1B H H 0 -4.301 4.124 0.921 +34N H12 H12 H H 0 -0.083 -0.951 2.504 +34N H12A H12A H H 0 1.170 -1.500 1.754 +34N HN14 HN14 H H 0 1.650 1.381 0.125 +34N H19 H19 H H 0 6.858 0.143 -2.163 +34N H18 H18 H H 0 5.536 -0.490 -0.390 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +34N C5 C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>} +34N C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +34N C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +34N C8 C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>} +34N C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +34N C13 C(CCHH)(NCH)(H)2 +34N C15 C(C[6a]C[6a]2)(NCH)(O) +34N C17 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +34N C20 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +34N C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +34N C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +34N C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|H<1>} +34N C28 C[6a](C[6a]C[6a]H)2(F){1|C<3>,2|H<1>} +34N F29 F(C[6a]C[6a]2) +34N C27 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +34N C30 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +34N C31 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|H<1>} +34N C25 C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>} +34N C11 C(C[6a]C[6a]2)2(CCHH)(H) +34N C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +34N S2 S(C[6a]C[6a]2)(CH3)(O)2 +34N O3 O(SC[6a]CO) +34N O4 O(SC[6a]CO) +34N C1 C(SC[6a]OO)(H)3 +34N C12 C(CC[6a]2H)(CHHN)(H)2 +34N N14 N(CC[6a]O)(CCHH)(H) +34N O16 O(CC[6a]N) +34N C23 C(C[6a]C[6a]2)(N) +34N N24 N(CC[6a]) +34N C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +34N C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +34N H6 H(C[6a]C[6a]2) +34N H7 H(C[6a]C[6a]2) +34N H10 H(C[6a]C[6a]2) +34N H13 H(CCHN) +34N H13A H(CCHN) +34N H21 H(C[6a]C[6a]2) +34N H22 H(C[6a]C[6a]2) +34N H26 H(C[6a]C[6a]2) +34N H27 H(C[6a]C[6a]2) +34N H30 H(C[6a]C[6a]2) +34N H31 H(C[6a]C[6a]2) +34N H11 H(CC[6a]2C) +34N H9 H(C[6a]C[6a]2) +34N H1 H(CHHS) +34N H1A H(CHHS) +34N H1B H(CHHS) +34N H12 H(CCCH) +34N H12A H(CCCH) +34N HN14 H(NCC) +34N H19 H(C[6a]C[6a]2) +34N H18 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -34N C5 C6 DOUBLE y 1.385 0.0100 1.385 0.0100 -34N C5 C10 SINGLE y 1.385 0.0100 1.385 0.0100 -34N C5 S2 SINGLE n 1.767 0.0100 1.767 0.0100 -34N C6 C7 SINGLE y 1.382 0.0100 1.382 0.0100 -34N C7 C8 DOUBLE y 1.391 0.0100 1.391 0.0100 -34N C8 C11 SINGLE n 1.526 0.0100 1.526 0.0100 -34N C8 C9 SINGLE y 1.391 0.0100 1.391 0.0100 -34N C10 C9 DOUBLE y 1.382 0.0100 1.382 0.0100 -34N C13 C12 SINGLE n 1.513 0.0171 1.513 0.0171 -34N C13 N14 SINGLE n 1.455 0.0100 1.455 0.0100 -34N C15 C17 SINGLE n 1.502 0.0100 1.502 0.0100 -34N C15 N14 SINGLE n 1.333 0.0111 1.333 0.0111 -34N C15 O16 DOUBLE n 1.230 0.0114 1.230 0.0114 -34N C17 C22 DOUBLE y 1.385 0.0100 1.385 0.0100 -34N C17 C18 SINGLE y 1.385 0.0100 1.385 0.0100 -34N C20 C21 DOUBLE y 1.386 0.0109 1.386 0.0109 -34N C20 C23 SINGLE n 1.441 0.0112 1.441 0.0112 -34N C20 C19 SINGLE y 1.386 0.0109 1.386 0.0109 -34N C21 C22 SINGLE y 1.381 0.0100 1.381 0.0100 -34N C26 C27 DOUBLE y 1.386 0.0100 1.386 0.0100 -34N C26 C25 SINGLE y 1.391 0.0100 1.391 0.0100 -34N C28 F29 SINGLE n 1.361 0.0100 1.361 0.0100 -34N C28 C27 SINGLE y 1.363 0.0118 1.363 0.0118 -34N C28 C30 DOUBLE y 1.363 0.0118 1.363 0.0118 -34N C30 C31 SINGLE y 1.386 0.0100 1.386 0.0100 -34N C31 C25 DOUBLE y 1.391 0.0100 1.391 0.0100 -34N C25 C11 SINGLE n 1.526 0.0100 1.526 0.0100 -34N C11 C12 SINGLE n 1.535 0.0100 1.535 0.0100 -34N S2 O3 DOUBLE n 1.435 0.0100 1.435 0.0100 -34N S2 O4 DOUBLE n 1.435 0.0100 1.435 0.0100 -34N S2 C1 SINGLE n 1.753 0.0100 1.753 0.0100 -34N C23 N24 TRIPLE n 1.149 0.0200 1.149 0.0200 -34N C19 C18 DOUBLE y 1.383 0.0120 1.383 0.0120 -34N C6 H6 SINGLE n 1.082 0.0130 0.940 0.0163 -34N C7 H7 SINGLE n 1.082 0.0130 0.943 0.0173 -34N C10 H10 SINGLE n 1.082 0.0130 0.940 0.0163 -34N C13 H13 SINGLE n 1.089 0.0100 0.981 0.0152 -34N C13 H13A SINGLE n 1.089 0.0100 0.981 0.0152 -34N C21 H21 SINGLE n 1.082 0.0130 0.941 0.0168 -34N C22 H22 SINGLE n 1.082 0.0130 0.941 0.0168 -34N C26 H26 SINGLE n 1.082 0.0130 0.943 0.0173 -34N C27 H27 SINGLE n 1.082 0.0130 0.940 0.0141 -34N C30 H30 SINGLE n 1.082 0.0130 0.940 0.0141 -34N C31 H31 SINGLE n 1.082 0.0130 0.943 0.0173 -34N C11 H11 SINGLE n 1.089 0.0100 0.990 0.0187 -34N C9 H9 SINGLE n 1.082 0.0130 0.943 0.0173 -34N C1 H1 SINGLE n 1.089 0.0100 0.965 0.0106 -34N C1 H1A SINGLE n 1.089 0.0100 0.965 0.0106 -34N C1 H1B SINGLE n 1.089 0.0100 0.965 0.0106 -34N C12 H12 SINGLE n 1.089 0.0100 0.982 0.0155 -34N C12 H12A SINGLE n 1.089 0.0100 0.982 0.0155 -34N N14 HN14 SINGLE n 1.016 0.0100 0.873 0.0200 -34N C19 H19 SINGLE n 1.082 0.0130 0.941 0.0168 -34N C18 H18 SINGLE n 1.082 0.0130 0.941 0.0168 +34N C5 C6 DOUBLE y 1.384 0.0100 1.384 0.0100 +34N C5 C10 SINGLE y 1.384 0.0100 1.384 0.0100 +34N C5 S2 SINGLE n 1.768 0.0100 1.768 0.0100 +34N C6 C7 SINGLE y 1.382 0.0100 1.382 0.0100 +34N C7 C8 DOUBLE y 1.389 0.0100 1.389 0.0100 +34N C8 C11 SINGLE n 1.527 0.0100 1.527 0.0100 +34N C8 C9 SINGLE y 1.389 0.0100 1.389 0.0100 +34N C10 C9 DOUBLE y 1.382 0.0100 1.382 0.0100 +34N C13 C12 SINGLE n 1.514 0.0200 1.514 0.0200 +34N C13 N14 SINGLE n 1.457 0.0100 1.457 0.0100 +34N C15 C17 SINGLE n 1.501 0.0108 1.501 0.0108 +34N C15 N14 SINGLE n 1.337 0.0100 1.337 0.0100 +34N C15 O16 DOUBLE n 1.230 0.0143 1.230 0.0143 +34N C17 C22 DOUBLE y 1.386 0.0100 1.386 0.0100 +34N C17 C18 SINGLE y 1.386 0.0100 1.386 0.0100 +34N C20 C21 DOUBLE y 1.388 0.0115 1.388 0.0115 +34N C20 C23 SINGLE n 1.440 0.0107 1.440 0.0107 +34N C20 C19 SINGLE y 1.388 0.0115 1.388 0.0115 +34N C21 C22 SINGLE y 1.381 0.0100 1.381 0.0100 +34N C26 C27 DOUBLE y 1.387 0.0101 1.387 0.0101 +34N C26 C25 SINGLE y 1.391 0.0100 1.391 0.0100 +34N C28 F29 SINGLE n 1.361 0.0124 1.361 0.0124 +34N C28 C27 SINGLE y 1.365 0.0126 1.365 0.0126 +34N C28 C30 DOUBLE y 1.365 0.0126 1.365 0.0126 +34N C30 C31 SINGLE y 1.387 0.0101 1.387 0.0101 +34N C31 C25 DOUBLE y 1.391 0.0100 1.391 0.0100 +34N C25 C11 SINGLE n 1.527 0.0100 1.527 0.0100 +34N C11 C12 SINGLE n 1.541 0.0100 1.541 0.0100 +34N S2 O3 DOUBLE n 1.435 0.0100 1.435 0.0100 +34N S2 O4 DOUBLE n 1.435 0.0100 1.435 0.0100 +34N S2 C1 SINGLE n 1.754 0.0100 1.754 0.0100 +34N C23 N24 TRIPLE n 1.143 0.0104 1.143 0.0104 +34N C19 C18 DOUBLE y 1.378 0.0100 1.378 0.0100 +34N C6 H6 SINGLE n 1.085 0.0150 0.937 0.0168 +34N C7 H7 SINGLE n 1.085 0.0150 0.944 0.0143 +34N C10 H10 SINGLE n 1.085 0.0150 0.937 0.0168 +34N C13 H13 SINGLE n 1.092 0.0100 0.979 0.0175 +34N C13 H13A SINGLE n 1.092 0.0100 0.979 0.0175 +34N C21 H21 SINGLE n 1.085 0.0150 0.943 0.0163 +34N C22 H22 SINGLE n 1.085 0.0150 0.942 0.0169 +34N C26 H26 SINGLE n 1.085 0.0150 0.944 0.0143 +34N C27 H27 SINGLE n 1.085 0.0150 0.941 0.0150 +34N C30 H30 SINGLE n 1.085 0.0150 0.941 0.0150 +34N C31 H31 SINGLE n 1.085 0.0150 0.944 0.0143 +34N C11 H11 SINGLE n 1.092 0.0100 0.975 0.0198 +34N C9 H9 SINGLE n 1.085 0.0150 0.944 0.0143 +34N C1 H1 SINGLE n 1.092 0.0100 0.968 0.0130 +34N C1 H1A SINGLE n 1.092 0.0100 0.968 0.0130 +34N C1 H1B SINGLE n 1.092 0.0100 0.968 0.0130 +34N C12 H12 SINGLE n 1.092 0.0100 0.967 0.0171 +34N C12 H12A SINGLE n 1.092 0.0100 0.967 0.0171 +34N N14 HN14 SINGLE n 1.013 0.0120 0.868 0.0200 +34N C19 H19 SINGLE n 1.085 0.0150 0.943 0.0163 +34N C18 H18 SINGLE n 1.085 0.0150 0.942 0.0169 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -144,97 +202,98 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -34N C6 C5 C10 121.118 1.50 -34N C6 C5 S2 119.441 1.50 -34N C10 C5 S2 119.441 1.50 -34N C5 C6 C7 119.370 1.50 -34N C5 C6 H6 120.346 1.50 -34N C7 C6 H6 120.283 1.50 -34N C6 C7 C8 120.901 1.50 -34N C6 C7 H7 119.416 1.50 -34N C8 C7 H7 119.683 1.50 -34N C7 C8 C11 120.831 1.77 -34N C7 C8 C9 118.338 1.50 -34N C11 C8 C9 120.831 1.77 -34N C5 C10 C9 119.370 1.50 -34N C5 C10 H10 120.346 1.50 -34N C9 C10 H10 120.283 1.50 -34N C12 C13 N14 112.211 1.50 -34N C12 C13 H13 109.099 1.50 -34N C12 C13 H13A 109.099 1.50 -34N N14 C13 H13 109.020 1.50 -34N N14 C13 H13A 109.020 1.50 -34N H13 C13 H13A 107.877 1.50 -34N C17 C15 N14 116.868 1.50 -34N C17 C15 O16 120.968 1.50 -34N N14 C15 O16 122.164 1.50 -34N C15 C17 C22 120.485 2.80 -34N C15 C17 C18 120.485 2.80 -34N C22 C17 C18 119.030 1.50 -34N C21 C20 C23 119.949 1.50 -34N C21 C20 C19 120.103 1.50 -34N C23 C20 C19 119.949 1.50 -34N C20 C21 C22 119.833 1.50 -34N C20 C21 H21 120.346 1.50 -34N C22 C21 H21 119.821 1.50 -34N C17 C22 C21 120.600 1.50 -34N C17 C22 H22 119.797 1.50 -34N C21 C22 H22 119.603 1.50 -34N C27 C26 C25 120.933 1.50 -34N C27 C26 H26 119.505 1.50 -34N C25 C26 H26 119.561 1.50 -34N F29 C28 C27 118.459 1.50 -34N F29 C28 C30 118.459 1.50 -34N C27 C28 C30 123.082 1.50 -34N C26 C27 C28 118.344 1.50 -34N C26 C27 H27 120.898 1.50 -34N C28 C27 H27 120.758 1.50 -34N C28 C30 C31 118.344 1.50 -34N C28 C30 H30 120.758 1.50 -34N C31 C30 H30 120.898 1.50 -34N C30 C31 C25 120.933 1.50 -34N C30 C31 H31 119.505 1.50 -34N C25 C31 H31 119.561 1.50 -34N C26 C25 C31 118.368 1.50 -34N C26 C25 C11 120.816 1.77 -34N C31 C25 C11 120.816 1.77 -34N C8 C11 C25 111.144 1.76 -34N C8 C11 C12 112.726 1.52 -34N C8 C11 H11 106.754 1.50 -34N C25 C11 C12 112.726 1.52 -34N C25 C11 H11 106.754 1.50 -34N C12 C11 H11 106.788 1.50 -34N C8 C9 C10 120.901 1.50 -34N C8 C9 H9 119.683 1.50 -34N C10 C9 H9 119.416 1.50 -34N C5 S2 O3 108.209 1.50 -34N C5 S2 O4 108.209 1.50 -34N C5 S2 C1 104.460 1.50 -34N O3 S2 O4 118.198 1.50 -34N O3 S2 C1 108.393 1.50 -34N O4 S2 C1 108.393 1.50 -34N S2 C1 H1 109.379 1.50 -34N S2 C1 H1A 109.379 1.50 -34N S2 C1 H1B 109.379 1.50 -34N H1 C1 H1A 109.535 1.86 -34N H1 C1 H1B 109.535 1.86 -34N H1A C1 H1B 109.535 1.86 -34N C13 C12 C11 111.094 2.85 -34N C13 C12 H12 108.805 1.50 -34N C13 C12 H12A 108.805 1.50 -34N C11 C12 H12 108.952 1.50 -34N C11 C12 H12A 108.952 1.50 -34N H12 C12 H12A 107.715 1.50 -34N C13 N14 C15 121.796 1.50 -34N C13 N14 HN14 118.813 1.50 -34N C15 N14 HN14 119.379 1.77 -34N C20 C23 N24 177.968 1.50 -34N C20 C19 C18 119.833 1.50 -34N C20 C19 H19 120.346 1.50 -34N C18 C19 H19 119.821 1.50 -34N C17 C18 C19 120.600 1.50 -34N C17 C18 H18 119.797 1.50 -34N C19 C18 H18 119.603 1.50 +34N C6 C5 C10 121.178 1.50 +34N C6 C5 S2 119.411 1.50 +34N C10 C5 S2 119.411 1.50 +34N C5 C6 C7 119.374 1.50 +34N C5 C6 H6 120.333 1.50 +34N C7 C6 H6 120.294 1.50 +34N C6 C7 C8 120.934 1.50 +34N C6 C7 H7 119.431 1.50 +34N C8 C7 H7 119.634 1.50 +34N C7 C8 C11 120.897 3.00 +34N C7 C8 C9 118.207 1.50 +34N C11 C8 C9 120.897 3.00 +34N C5 C10 C9 119.374 1.50 +34N C5 C10 H10 120.333 1.50 +34N C9 C10 H10 120.294 1.50 +34N C12 C13 N14 112.278 3.00 +34N C12 C13 H13 109.155 1.50 +34N C12 C13 H13A 109.155 1.50 +34N N14 C13 H13 109.047 1.50 +34N N14 C13 H13A 109.047 1.50 +34N H13 C13 H13A 107.932 1.94 +34N C17 C15 N14 116.944 1.50 +34N C17 C15 O16 120.935 1.50 +34N N14 C15 O16 122.121 1.50 +34N C15 C17 C22 120.449 3.00 +34N C15 C17 C18 120.449 3.00 +34N C22 C17 C18 119.102 1.50 +34N C21 C20 C23 119.942 1.50 +34N C21 C20 C19 120.117 1.50 +34N C23 C20 C19 119.942 1.50 +34N C20 C21 C22 119.793 1.50 +34N C20 C21 H21 120.342 1.50 +34N C22 C21 H21 119.865 1.50 +34N C17 C22 C21 120.598 1.50 +34N C17 C22 H22 119.794 1.50 +34N C21 C22 H22 119.608 1.50 +34N C27 C26 C25 121.164 1.50 +34N C27 C26 H26 119.409 1.50 +34N C25 C26 H26 119.427 1.50 +34N F29 C28 C27 118.516 1.50 +34N F29 C28 C30 118.516 1.50 +34N C27 C28 C30 122.968 1.50 +34N C26 C27 C28 118.296 1.50 +34N C26 C27 H27 120.913 1.50 +34N C28 C27 H27 120.790 1.50 +34N C28 C30 C31 118.296 1.50 +34N C28 C30 H30 120.790 1.50 +34N C31 C30 H30 120.913 1.50 +34N C30 C31 C25 121.164 1.50 +34N C30 C31 H31 119.409 1.50 +34N C25 C31 H31 119.427 1.50 +34N C26 C25 C31 118.112 1.50 +34N C26 C25 C11 120.944 3.00 +34N C31 C25 C11 120.944 3.00 +34N C8 C11 C25 110.593 1.50 +34N C8 C11 C12 111.639 1.50 +34N C8 C11 H11 106.957 1.50 +34N C25 C11 C12 111.639 1.50 +34N C25 C11 H11 106.957 1.50 +34N C12 C11 H11 106.997 1.50 +34N C8 C9 C10 120.934 1.50 +34N C8 C9 H9 119.634 1.50 +34N C10 C9 H9 119.431 1.50 +34N C5 S2 O3 108.143 1.50 +34N C5 S2 O4 108.143 1.50 +34N C5 S2 C1 104.471 1.50 +34N O3 S2 O4 118.213 1.50 +34N O3 S2 C1 108.430 1.50 +34N O4 S2 C1 108.430 1.50 +34N S2 C1 H1 109.290 1.50 +34N S2 C1 H1A 109.290 1.50 +34N S2 C1 H1B 109.290 1.50 +34N H1 C1 H1A 109.616 2.70 +34N H1 C1 H1B 109.616 2.70 +34N H1A C1 H1B 109.616 2.70 +34N C13 C12 C11 113.627 2.30 +34N C13 C12 H12 108.801 1.50 +34N C13 C12 H12A 108.801 1.50 +34N C11 C12 H12 109.241 1.50 +34N C11 C12 H12A 109.241 1.50 +34N H12 C12 H12A 108.553 1.50 +34N C13 N14 C15 122.183 1.75 +34N C13 N14 HN14 118.205 3.00 +34N C15 N14 HN14 119.612 3.00 +34N C20 C23 N24 180.000 3.00 +34N C20 C19 C18 119.793 1.50 +34N C20 C19 H19 120.342 1.50 +34N C18 C19 H19 119.865 1.50 +34N C17 C18 C19 120.598 1.50 +34N C17 C18 H18 119.794 1.50 +34N C19 C18 H18 119.608 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -245,34 +304,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -34N const_sp2_sp2_3 S2 C5 C6 C7 180.000 5.0 2 -34N sp2_sp3_2 C6 C5 S2 O3 -90.000 10.0 6 -34N const_62 C9 C10 C5 S2 180.000 10.0 2 -34N const_41 C25 C26 C27 C28 0.000 10.0 2 -34N const_71 C11 C25 C26 C27 180.000 10.0 2 -34N const_46 C26 C27 C28 F29 180.000 10.0 2 -34N const_51 F29 C28 C30 C31 180.000 10.0 2 -34N const_53 C28 C30 C31 C25 0.000 10.0 2 -34N const_59 C11 C25 C31 C30 180.000 10.0 2 -34N sp2_sp3_20 C26 C25 C11 C12 -90.000 10.0 6 -34N sp3_sp3_10 C8 C11 C12 C13 180.000 10.0 3 -34N const_sp2_sp2_5 C5 C6 C7 C8 0.000 5.0 2 -34N sp3_sp3_19 H1 C1 S2 O3 180.000 10.0 3 -34N const_37 C17 C18 C19 C20 0.000 10.0 2 -34N const_10 C6 C7 C8 C11 180.000 10.0 2 -34N sp2_sp3_8 C7 C8 C11 C12 -90.000 10.0 6 -34N const_15 C11 C8 C9 C10 180.000 10.0 2 -34N const_17 C5 C10 C9 C8 0.000 10.0 2 -34N sp3_sp3_1 C11 C12 C13 N14 180.000 10.0 3 -34N sp2_sp3_14 C15 N14 C13 C12 120.000 10.0 6 -34N sp2_sp2_7 O16 C15 N14 C13 0.000 5.0 2 -34N sp2_sp2_1 N14 C15 C17 C22 180.000 5.0 2 -34N const_23 C15 C17 C22 C21 180.000 10.0 2 -34N const_67 C15 C17 C18 C19 180.000 10.0 2 -34N other_tor_1 N24 C23 C20 C21 90.000 10.0 1 -34N const_34 C18 C19 C20 C23 180.000 10.0 2 -34N const_31 C23 C20 C21 C22 180.000 10.0 2 -34N const_25 C20 C21 C22 C17 0.000 10.0 2 +34N const_0 S2 C5 C6 C7 180.000 0.0 1 +34N sp2_sp3_1 C6 C5 S2 O3 -90.000 20.0 6 +34N const_1 C9 C10 C5 S2 180.000 0.0 1 +34N const_2 C25 C26 C27 C28 0.000 0.0 1 +34N const_3 C11 C25 C26 C27 180.000 0.0 1 +34N const_4 C26 C27 C28 F29 180.000 0.0 1 +34N const_5 F29 C28 C30 C31 180.000 0.0 1 +34N const_6 C28 C30 C31 C25 0.000 0.0 1 +34N const_7 C11 C25 C31 C30 180.000 0.0 1 +34N sp2_sp3_2 C26 C25 C11 C12 -90.000 20.0 6 +34N sp3_sp3_1 C8 C11 C12 C13 180.000 10.0 3 +34N const_8 C5 C6 C7 C8 0.000 0.0 1 +34N sp3_sp3_2 H1 C1 S2 O3 180.000 10.0 3 +34N const_9 C17 C18 C19 C20 0.000 0.0 1 +34N const_10 C6 C7 C8 C11 180.000 0.0 1 +34N sp2_sp3_3 C7 C8 C11 C12 -90.000 20.0 6 +34N const_11 C11 C8 C9 C10 180.000 0.0 1 +34N const_12 C5 C10 C9 C8 0.000 0.0 1 +34N sp3_sp3_3 C11 C12 C13 N14 180.000 10.0 3 +34N sp2_sp3_4 C15 N14 C13 C12 120.000 20.0 6 +34N sp2_sp2_1 O16 C15 N14 C13 0.000 5.0 2 +34N sp2_sp2_2 N14 C15 C17 C22 180.000 5.0 2 +34N const_13 C15 C17 C22 C21 180.000 0.0 1 +34N const_14 C15 C17 C18 C19 180.000 0.0 1 +34N const_15 C18 C19 C20 C23 180.000 0.0 1 +34N const_16 C23 C20 C21 C22 180.000 0.0 1 +34N const_17 C20 C21 C22 C17 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -281,76 +340,103 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -34N chir_1 C11 C8 C25 C12 positive -34N chir_2 S2 O3 O4 C5 both +34N chir_1 C11 C8 C25 C12 positive +34N chir_2 S2 O3 O4 C5 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -34N plan-1 C10 0.020 -34N plan-1 C11 0.020 -34N plan-1 C5 0.020 -34N plan-1 C6 0.020 -34N plan-1 C7 0.020 -34N plan-1 C8 0.020 -34N plan-1 C9 0.020 -34N plan-1 H10 0.020 -34N plan-1 H6 0.020 -34N plan-1 H7 0.020 -34N plan-1 H9 0.020 -34N plan-1 S2 0.020 -34N plan-2 C15 0.020 -34N plan-2 C17 0.020 -34N plan-2 C18 0.020 -34N plan-2 C19 0.020 -34N plan-2 C20 0.020 -34N plan-2 C21 0.020 -34N plan-2 C22 0.020 -34N plan-2 C23 0.020 -34N plan-2 H18 0.020 -34N plan-2 H19 0.020 -34N plan-2 H21 0.020 -34N plan-2 H22 0.020 -34N plan-3 C11 0.020 -34N plan-3 C25 0.020 -34N plan-3 C26 0.020 -34N plan-3 C27 0.020 -34N plan-3 C28 0.020 -34N plan-3 C30 0.020 -34N plan-3 C31 0.020 -34N plan-3 F29 0.020 -34N plan-3 H26 0.020 -34N plan-3 H27 0.020 -34N plan-3 H30 0.020 -34N plan-3 H31 0.020 -34N plan-4 C15 0.020 -34N plan-4 C17 0.020 -34N plan-4 N14 0.020 -34N plan-4 O16 0.020 -34N plan-5 C13 0.020 -34N plan-5 C15 0.020 -34N plan-5 HN14 0.020 -34N plan-5 N14 0.020 +34N plan-1 C10 0.020 +34N plan-1 C11 0.020 +34N plan-1 C5 0.020 +34N plan-1 C6 0.020 +34N plan-1 C7 0.020 +34N plan-1 C8 0.020 +34N plan-1 C9 0.020 +34N plan-1 H10 0.020 +34N plan-1 H6 0.020 +34N plan-1 H7 0.020 +34N plan-1 H9 0.020 +34N plan-1 S2 0.020 +34N plan-2 C15 0.020 +34N plan-2 C17 0.020 +34N plan-2 C18 0.020 +34N plan-2 C19 0.020 +34N plan-2 C20 0.020 +34N plan-2 C21 0.020 +34N plan-2 C22 0.020 +34N plan-2 C23 0.020 +34N plan-2 H18 0.020 +34N plan-2 H19 0.020 +34N plan-2 H21 0.020 +34N plan-2 H22 0.020 +34N plan-3 C11 0.020 +34N plan-3 C25 0.020 +34N plan-3 C26 0.020 +34N plan-3 C27 0.020 +34N plan-3 C28 0.020 +34N plan-3 C30 0.020 +34N plan-3 C31 0.020 +34N plan-3 F29 0.020 +34N plan-3 H26 0.020 +34N plan-3 H27 0.020 +34N plan-3 H30 0.020 +34N plan-3 H31 0.020 +34N plan-4 C15 0.020 +34N plan-4 C17 0.020 +34N plan-4 N14 0.020 +34N plan-4 O16 0.020 +34N plan-5 C13 0.020 +34N plan-5 C15 0.020 +34N plan-5 HN14 0.020 +34N plan-5 N14 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +34N ring-1 C5 YES +34N ring-1 C6 YES +34N ring-1 C7 YES +34N ring-1 C8 YES +34N ring-1 C10 YES +34N ring-1 C9 YES +34N ring-2 C17 YES +34N ring-2 C20 YES +34N ring-2 C21 YES +34N ring-2 C22 YES +34N ring-2 C19 YES +34N ring-2 C18 YES +34N ring-3 C26 YES +34N ring-3 C28 YES +34N ring-3 C27 YES +34N ring-3 C30 YES +34N ring-3 C31 YES +34N ring-3 C25 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -34N SMILES ACDLabs 12.01 O=S(=O)(c1ccc(cc1)C(c2ccc(F)cc2)CCNC(=O)c3ccc(C#N)cc3)C -34N SMILES_CANONICAL CACTVS 3.370 C[S](=O)(=O)c1ccc(cc1)[C@@H](CCNC(=O)c2ccc(cc2)C#N)c3ccc(F)cc3 -34N SMILES CACTVS 3.370 C[S](=O)(=O)c1ccc(cc1)[CH](CCNC(=O)c2ccc(cc2)C#N)c3ccc(F)cc3 -34N SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 CS(=O)(=O)c1ccc(cc1)[C@@H](CCNC(=O)c2ccc(cc2)C#N)c3ccc(cc3)F -34N SMILES "OpenEye OEToolkits" 1.7.0 CS(=O)(=O)c1ccc(cc1)C(CCNC(=O)c2ccc(cc2)C#N)c3ccc(cc3)F -34N InChI InChI 1.03 InChI=1S/C24H21FN2O3S/c1-31(29,30)22-12-8-19(9-13-22)23(18-6-10-21(25)11-7-18)14-15-27-24(28)20-4-2-17(16-26)3-5-20/h2-13,23H,14-15H2,1H3,(H,27,28)/t23-/m0/s1 -34N InChIKey InChI 1.03 OXJGQTIVCHEXQS-QHCPKHFHSA-N +34N SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(cc1)C(c2ccc(F)cc2)CCNC(=O)c3ccc(C#N)cc3)C" +34N SMILES_CANONICAL CACTVS 3.370 "C[S](=O)(=O)c1ccc(cc1)[C@@H](CCNC(=O)c2ccc(cc2)C#N)c3ccc(F)cc3" +34N SMILES CACTVS 3.370 "C[S](=O)(=O)c1ccc(cc1)[CH](CCNC(=O)c2ccc(cc2)C#N)c3ccc(F)cc3" +34N SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CS(=O)(=O)c1ccc(cc1)[C@@H](CCNC(=O)c2ccc(cc2)C#N)c3ccc(cc3)F" +34N SMILES "OpenEye OEToolkits" 1.7.0 "CS(=O)(=O)c1ccc(cc1)C(CCNC(=O)c2ccc(cc2)C#N)c3ccc(cc3)F" +34N InChI InChI 1.03 "InChI=1S/C24H21FN2O3S/c1-31(29,30)22-12-8-19(9-13-22)23(18-6-10-21(25)11-7-18)14-15-27-24(28)20-4-2-17(16-26)3-5-20/h2-13,23H,14-15H2,1H3,(H,27,28)/t23-/m0/s1" +34N InChIKey InChI 1.03 OXJGQTIVCHEXQS-QHCPKHFHSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -34N acedrg 243 "dictionary generator" -34N acedrg_database 11 "data source" -34N rdkit 2017.03.2 "Chemoinformatics tool" -34N refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +34N acedrg 326 "dictionary generator" +34N acedrg_database 12 "data source" +34N rdkit 2023.03.3 "Chemoinformatics tool" +34N servalcat 0.4.120 'optimization tool' diff --git a/3/3AJ.cif b/3/3AJ.cif index 4e75ae9af..f25bcebc1 100644 --- a/3/3AJ.cif +++ b/3/3AJ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,204 +7,297 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3AJ 3AJ 1-({[(1R,2S,3R,5Z,7E,14beta,17alpha)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trien-2-yl]oxy}methyl)cyclopropanecarbonitrile NON-POLYMER 86 37 . -# +3AJ 3AJ "1-({[(1R,2S,3R,5Z,7E,14beta,17alpha)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trien-2-yl]oxy}methyl)cyclopropanecarbonitrile" NON-POLYMER 86 37 . + data_comp_3AJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3AJ N32 N NSP 0 12.101 -11.940 -32.635 -3AJ C29 C CSP 0 13.242 -12.040 -32.551 -3AJ C28 C CT 0 14.672 -12.177 -32.367 -3AJ C31 C CH2 0 15.162 -12.532 -31.001 -3AJ C30 C CH2 0 15.210 -13.544 -32.092 -3AJ C27 C CH2 0 15.490 -11.212 -33.174 -3AJ O25 O O2 0 15.061 -9.851 -32.975 -3AJ C19 C CH1 0 15.603 -9.152 -31.856 -3AJ C18 C CH1 0 16.641 -8.159 -32.344 -3AJ O24 O OH1 0 17.292 -7.550 -31.231 -3AJ C17 C CH2 0 16.014 -7.086 -33.221 -3AJ C20 C CH1 0 14.479 -8.448 -31.097 -3AJ O23 O OH1 0 13.476 -9.403 -30.746 -3AJ C21 C CR6 0 13.906 -7.279 -31.860 -3AJ C22 C C2 0 12.619 -7.000 -31.718 -3AJ C16 C CR6 0 14.793 -6.409 -32.643 -3AJ C15 C C1 0 14.531 -5.031 -32.975 -3AJ C14 C C1 0 13.925 -4.084 -32.182 -3AJ C4 C CR6 0 13.771 -2.770 -32.403 -3AJ C3 C CH2 0 14.355 -1.980 -33.548 -3AJ C2 C CH2 0 13.283 -1.177 -34.299 -3AJ C5 C CH1 0 12.969 -1.874 -31.487 -3AJ C7 C CH2 0 12.362 -2.346 -30.168 -3AJ C8 C CH2 0 11.322 -1.266 -29.808 -3AJ C9 C CH1 0 11.193 -0.328 -31.044 -3AJ C6 C CT 0 11.782 -1.172 -32.215 -3AJ C10 C CH3 0 10.751 -2.184 -32.755 -3AJ C1 C CH2 0 12.383 -0.361 -33.367 -3AJ C11 C CH1 0 9.837 0.399 -31.195 -3AJ C26 C CH3 0 9.790 1.691 -30.381 -3AJ C12 C CH2 0 8.606 -0.467 -30.861 -3AJ C13 C CH2 0 7.321 -0.040 -31.533 -3AJ C33 C CH2 0 6.158 -1.008 -31.321 -3AJ C34 C CT 0 4.821 -0.629 -31.959 -3AJ O37 O OH1 0 4.440 0.672 -31.477 -3AJ C36 C CH3 0 3.712 -1.596 -31.570 -3AJ C35 C CH3 0 4.925 -0.520 -33.473 -3AJ H1 H H 0 16.010 -12.143 -30.703 -3AJ H2 H H 0 14.496 -12.656 -30.294 -3AJ H3 H H 0 16.087 -13.772 -32.462 -3AJ H4 H H 0 14.573 -14.286 -32.053 -3AJ H5 H H 0 15.406 -11.443 -34.124 -3AJ H6 H H 0 16.436 -11.305 -32.927 -3AJ H7 H H 0 16.056 -9.809 -31.230 -3AJ H8 H H 0 17.312 -8.640 -32.872 -3AJ H9 H H 0 17.996 -7.171 -31.493 -3AJ H10 H H 0 15.770 -7.490 -34.074 -3AJ H11 H H 0 16.689 -6.406 -33.402 -3AJ H12 H H 0 14.853 -8.097 -30.248 -3AJ H13 H H 0 13.751 -9.872 -30.101 -3AJ H14 H H 0 12.231 -6.967 -30.856 -3AJ H15 H H 0 12.081 -6.832 -32.477 -3AJ H16 H H 0 14.829 -4.757 -33.818 -3AJ H17 H H 0 13.579 -4.393 -31.366 -3AJ H18 H H 0 15.021 -1.367 -33.200 -3AJ H19 H H 0 14.796 -2.574 -34.173 -3AJ H20 H H 0 12.734 -1.789 -34.821 -3AJ H21 H H 0 13.722 -0.571 -34.922 -3AJ H22 H H 0 13.579 -1.150 -31.233 -3AJ H23 H H 0 11.937 -3.211 -30.270 -3AJ H24 H H 0 13.043 -2.414 -29.480 -3AJ H25 H H 0 11.622 -0.755 -29.030 -3AJ H26 H H 0 10.471 -1.687 -29.589 -3AJ H27 H H 0 11.853 0.389 -30.896 -3AJ H28 H H 0 11.158 -2.752 -33.429 -3AJ H29 H H 0 10.005 -1.702 -33.156 -3AJ H30 H H 0 10.417 -2.742 -32.034 -3AJ H31 H H 0 11.649 0.033 -33.899 -3AJ H32 H H 0 12.910 0.388 -32.995 -3AJ H33 H H 0 9.756 0.655 -32.144 -3AJ H34 H H 0 10.470 2.306 -30.705 -3AJ H35 H H 0 9.956 1.492 -29.443 -3AJ H36 H H 0 8.915 2.105 -30.471 -3AJ H37 H H 0 8.466 -0.445 -29.890 -3AJ H38 H H 0 8.785 -1.392 -31.115 -3AJ H39 H H 0 7.487 0.053 -32.495 -3AJ H40 H H 0 7.065 0.843 -31.191 -3AJ H41 H H 0 6.024 -1.108 -30.355 -3AJ H42 H H 0 6.429 -1.885 -31.668 -3AJ H43 H H 0 4.382 0.665 -30.630 -3AJ H44 H H 0 3.810 -1.842 -30.635 -3AJ H45 H H 0 3.771 -2.393 -32.125 -3AJ H46 H H 0 2.850 -1.168 -31.706 -3AJ H47 H H 0 5.375 -1.308 -33.821 -3AJ H48 H H 0 5.434 0.275 -33.704 -3AJ H49 H H 0 4.033 -0.458 -33.854 +3AJ N32 N32 N NSP 0 11.975 -11.921 -33.029 +3AJ C29 C29 C CSP 0 13.065 -12.078 -32.748 +3AJ C28 C28 C CT 0 14.450 -12.279 -32.389 +3AJ C31 C31 C CH2 0 14.707 -12.717 -30.989 +3AJ C30 C30 C CH2 0 14.847 -13.687 -32.109 +3AJ C27 C27 C CH2 0 15.392 -11.337 -33.094 +3AJ O25 O25 O O2 0 15.067 -9.943 -32.841 +3AJ C19 C19 C CH1 0 15.700 -9.122 -31.840 +3AJ C18 C18 C CH1 0 16.718 -8.161 -32.512 +3AJ O24 O24 O OH1 0 17.530 -7.491 -31.557 +3AJ C17 C17 C CH2 0 16.006 -7.105 -33.397 +3AJ C20 C20 C CH1 0 14.598 -8.364 -31.040 +3AJ O23 O23 O OH1 0 13.668 -9.331 -30.560 +3AJ C21 C21 C CR6 0 13.993 -7.193 -31.816 +3AJ C22 C22 C C2 0 12.670 -6.904 -31.659 +3AJ C16 C16 C CR6 0 14.920 -6.334 -32.662 +3AJ C15 C15 C C1 0 14.823 -4.981 -32.852 +3AJ C14 C14 C C1 0 14.104 -3.991 -32.037 +3AJ C4 C4 C CR6 0 13.892 -2.673 -32.284 +3AJ C3 C3 C CH2 0 14.473 -1.859 -33.431 +3AJ C2 C2 C CH2 0 13.420 -1.096 -34.244 +3AJ C5 C5 C CH1 0 13.028 -1.767 -31.414 +3AJ C7 C7 C CH2 0 12.465 -2.198 -30.060 +3AJ C8 C8 C CH2 0 11.402 -1.132 -29.732 +3AJ C9 C9 C CH1 0 11.207 -0.260 -31.023 +3AJ C6 C6 C CT 0 11.813 -1.136 -32.188 +3AJ C10 C10 C CH3 0 10.819 -2.200 -32.732 +3AJ C1 C1 C CH2 0 12.400 -0.337 -33.379 +3AJ C11 C11 C CH1 0 9.817 0.447 -31.185 +3AJ C26 C26 C CH3 0 9.778 1.821 -30.446 +3AJ C12 C12 C CH2 0 8.542 -0.372 -30.820 +3AJ C13 C13 C CH2 0 7.291 -0.104 -31.679 +3AJ C33 C33 C CH2 0 6.086 -0.961 -31.264 +3AJ C34 C34 C CT 0 4.724 -0.721 -31.949 +3AJ O37 O37 O OH1 0 4.365 0.634 -31.848 +3AJ C36 C36 C CH3 0 3.585 -1.410 -31.180 +3AJ C35 C35 C CH3 0 4.707 -1.150 -33.435 +3AJ H1 H1 H H 0 15.526 -12.402 -30.553 +3AJ H2 H2 H H 0 13.935 -12.815 -30.395 +3AJ H3 H3 H H 0 15.751 -13.967 -32.359 +3AJ H4 H4 H H 0 14.160 -14.379 -32.200 +3AJ H5 H5 H H 0 15.338 -11.493 -34.061 +3AJ H6 H6 H H 0 16.318 -11.508 -32.806 +3AJ H7 H7 H H 0 16.200 -9.715 -31.202 +3AJ H8 H8 H H 0 17.304 -8.690 -33.100 +3AJ H9 H9 H H 0 18.076 -8.026 -31.201 +3AJ H10 H10 H H 0 15.607 -7.558 -34.172 +3AJ H11 H11 H H 0 16.683 -6.478 -33.736 +3AJ H12 H12 H H 0 15.034 -7.986 -30.247 +3AJ H13 H13 H H 0 13.222 -9.658 -31.200 +3AJ H14 H14 H H 0 12.097 -7.381 -31.061 +3AJ H15 H15 H H 0 12.253 -6.193 -32.136 +3AJ H16 H16 H H 0 15.236 -4.649 -33.629 +3AJ H17 H17 H H 0 13.780 -4.318 -31.217 +3AJ H18 H18 H H 0 15.118 -1.214 -33.070 +3AJ H19 H19 H H 0 14.963 -2.448 -34.042 +3AJ H20 H20 H H 0 12.947 -1.726 -34.823 +3AJ H21 H21 H H 0 13.876 -0.456 -34.825 +3AJ H22 H22 H H 0 13.633 -1.011 -31.187 +3AJ H23 H23 H H 0 13.169 -2.219 -29.380 +3AJ H24 H24 H H 0 12.059 -3.087 -30.112 +3AJ H25 H25 H H 0 10.570 -1.569 -29.461 +3AJ H26 H26 H H 0 11.705 -0.569 -28.989 +3AJ H27 H27 H H 0 11.849 0.486 -30.912 +3AJ H28 H28 H H 0 10.371 -2.661 -32.001 +3AJ H29 H29 H H 0 11.288 -2.861 -33.273 +3AJ H30 H30 H H 0 10.143 -1.765 -33.287 +3AJ H31 H31 H H 0 11.666 -0.037 -33.956 +3AJ H32 H32 H H 0 12.838 0.471 -33.037 +3AJ H33 H33 H H 0 9.740 0.660 -32.154 +3AJ H34 H34 H H 0 9.846 1.679 -29.486 +3AJ H35 H35 H H 0 8.944 2.280 -30.646 +3AJ H36 H36 H H 0 10.521 2.376 -30.742 +3AJ H37 H37 H H 0 8.743 -1.329 -30.891 +3AJ H38 H38 H H 0 8.312 -0.196 -29.880 +3AJ H39 H39 H H 0 7.051 0.845 -31.607 +3AJ H40 H40 H H 0 7.509 -0.284 -32.620 +3AJ H41 H41 H H 0 6.332 -1.901 -31.398 +3AJ H42 H42 H H 0 5.963 -0.837 -30.298 +3AJ H43 H43 H H 0 4.794 1.163 -32.346 +3AJ H44 H44 H H 0 3.581 -1.102 -30.254 +3AJ H45 H45 H H 0 3.712 -2.378 -31.198 +3AJ H46 H46 H H 0 2.728 -1.188 -31.591 +3AJ H47 H47 H H 0 4.894 -2.105 -33.505 +3AJ H48 H48 H H 0 5.382 -0.651 -33.930 +3AJ H49 H49 H H 0 3.830 -0.963 -33.821 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3AJ N32 N(CC[3]) +3AJ C29 C(C[3]C[3]2C)(N) +3AJ C28 C[3](C[3]C[3]HH)2(CHHO)(CN) +3AJ C31 C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2 +3AJ C30 C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2 +3AJ C27 C(C[3]C[3]2C)(OC[6])(H)2 +3AJ O25 O(C[6]C[6]2H)(CC[3]HH) +3AJ C19 C[6](C[6]C[6]HO)2(OC)(H){2|C<3>,2|H<1>} +3AJ C18 C[6](C[6]C[6]HH)(C[6]C[6]HO)(OH)(H){1|H<1>,1|O<2>,2|C<3>} +3AJ O24 O(C[6]C[6]2H)(H) +3AJ C17 C[6](C[6]C[6]HO)(C[6]C[6]C)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>} +3AJ C20 C[6](C[6]C[6]HO)(C[6]C[6]C)(OH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>} +3AJ O23 O(C[6]C[6]2H)(H) +3AJ C21 C[6](C[6]C[6]HO)(C[6]C[6]C)(CHH){1|C<4>,1|O<2>,3|H<1>} +3AJ C22 C(C[6]C[6]2)(H)2 +3AJ C16 C[6](C[6]C[6]HH)(C[6]C[6]C)(CCH){1|C<4>,2|H<1>,2|O<2>} +3AJ C15 C(C[6]C[6]2)(CC[6]H)(H) +3AJ C14 C(C[6]C[5,6]C[6])(CC[6]H)(H) +3AJ C4 C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCH){4|C<4>,4|H<1>} +3AJ C3 C[6](C[6]C[5,6]C)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>} +3AJ C2 C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(H)2{1|C<3>,3|C<4>} +3AJ C5 C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]C)(H){2|C<4>,7|H<1>} +3AJ C7 C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(H)2{1|C<3>,1|H<1>,4|C<4>} +3AJ C8 C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,1|H<1>,2|C<4>} +3AJ C9 C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,5|H<1>} +3AJ C6 C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>} +3AJ C10 C(C[5,6]C[5,6]C[5]C[6])(H)3 +3AJ C1 C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(H)2{1|C<3>,3|C<4>,4|H<1>} +3AJ C11 C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H) +3AJ C26 C(CC[5]CH)(H)3 +3AJ C12 C(CC[5]CH)(CCHH)(H)2 +3AJ C13 C(CCHH)2(H)2 +3AJ C33 C(CCCO)(CCHH)(H)2 +3AJ C34 C(CCHH)(CH3)2(OH) +3AJ O37 O(CC3)(H) +3AJ C36 C(CCCO)(H)3 +3AJ C35 C(CCCO)(H)3 +3AJ H1 H(C[3]C[3]2H) +3AJ H2 H(C[3]C[3]2H) +3AJ H3 H(C[3]C[3]2H) +3AJ H4 H(C[3]C[3]2H) +3AJ H5 H(CC[3]HO) +3AJ H6 H(CC[3]HO) +3AJ H7 H(C[6]C[6]2O) +3AJ H8 H(C[6]C[6]2O) +3AJ H9 H(OC[6]) +3AJ H10 H(C[6]C[6]2H) +3AJ H11 H(C[6]C[6]2H) +3AJ H12 H(C[6]C[6]2O) +3AJ H13 H(OC[6]) +3AJ H14 H(CC[6]H) +3AJ H15 H(CC[6]H) +3AJ H16 H(CC[6]C) +3AJ H17 H(CC[6]C) +3AJ H18 H(C[6]C[6]2H) +3AJ H19 H(C[6]C[6]2H) +3AJ H20 H(C[6]C[6]2H) +3AJ H21 H(C[6]C[6]2H) +3AJ H22 H(C[5,6]C[5,6]C[5]C[6]) +3AJ H23 H(C[5]C[5,6]C[5]H) +3AJ H24 H(C[5]C[5,6]C[5]H) +3AJ H25 H(C[5]C[5]2H) +3AJ H26 H(C[5]C[5]2H) +3AJ H27 H(C[5]C[5,6]C[5]C) +3AJ H28 H(CC[5,6]HH) +3AJ H29 H(CC[5,6]HH) +3AJ H30 H(CC[5,6]HH) +3AJ H31 H(C[6]C[5,6]C[6]H) +3AJ H32 H(C[6]C[5,6]C[6]H) +3AJ H33 H(CC[5]CC) +3AJ H34 H(CCHH) +3AJ H35 H(CCHH) +3AJ H36 H(CCHH) +3AJ H37 H(CCCH) +3AJ H38 H(CCCH) +3AJ H39 H(CCCH) +3AJ H40 H(CCCH) +3AJ H41 H(CCCH) +3AJ H42 H(CCCH) +3AJ H43 H(OC) +3AJ H44 H(CCHH) +3AJ H45 H(CCHH) +3AJ H46 H(CCHH) +3AJ H47 H(CCHH) +3AJ H48 H(CCHH) +3AJ H49 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3AJ C3 C2 SINGLE n 1.532 0.0100 1.532 0.0100 -3AJ C2 C1 SINGLE n 1.527 0.0100 1.527 0.0100 -3AJ C34 C35 SINGLE n 1.520 0.0101 1.520 0.0101 -3AJ C4 C3 SINGLE n 1.504 0.0100 1.504 0.0100 -3AJ C6 C1 SINGLE n 1.528 0.0100 1.528 0.0100 -3AJ C28 C30 SINGLE n 1.493 0.0187 1.493 0.0187 -3AJ C31 C30 SINGLE n 1.490 0.0185 1.490 0.0185 -3AJ C18 C17 SINGLE n 1.518 0.0142 1.518 0.0142 -3AJ C17 C16 SINGLE n 1.507 0.0100 1.507 0.0100 -3AJ C6 C10 SINGLE n 1.537 0.0100 1.537 0.0100 -3AJ C28 C27 SINGLE n 1.498 0.0115 1.498 0.0115 -3AJ C27 O25 SINGLE n 1.432 0.0154 1.432 0.0154 -3AJ C28 C31 SINGLE n 1.493 0.0187 1.493 0.0187 -3AJ C29 C28 SINGLE n 1.448 0.0100 1.448 0.0100 -3AJ C16 C15 DOUBLE n 1.432 0.0200 1.432 0.0200 -3AJ C15 C14 SINGLE n 1.362 0.0200 1.362 0.0200 -3AJ C18 O24 SINGLE n 1.426 0.0104 1.426 0.0104 -3AJ C19 C18 SINGLE n 1.515 0.0100 1.515 0.0100 -3AJ C21 C16 SINGLE n 1.446 0.0200 1.446 0.0200 -3AJ C5 C6 SINGLE n 1.554 0.0100 1.554 0.0100 -3AJ C9 C6 SINGLE n 1.555 0.0100 1.555 0.0100 -3AJ C34 C36 SINGLE n 1.520 0.0101 1.520 0.0101 -3AJ C33 C34 SINGLE n 1.526 0.0100 1.526 0.0100 -3AJ C34 O37 SINGLE n 1.437 0.0141 1.437 0.0141 -3AJ C14 C4 DOUBLE n 1.334 0.0110 1.334 0.0110 -3AJ C4 C5 SINGLE n 1.506 0.0107 1.506 0.0107 -3AJ C13 C33 SINGLE n 1.527 0.0105 1.527 0.0105 -3AJ C12 C13 SINGLE n 1.509 0.0200 1.509 0.0200 -3AJ O25 C19 SINGLE n 1.423 0.0100 1.423 0.0100 -3AJ C11 C12 SINGLE n 1.536 0.0100 1.536 0.0100 -3AJ C9 C11 SINGLE n 1.535 0.0100 1.535 0.0100 -3AJ C11 C26 SINGLE n 1.526 0.0100 1.526 0.0100 -3AJ C5 C7 SINGLE n 1.522 0.0100 1.522 0.0100 -3AJ C19 C20 SINGLE n 1.527 0.0100 1.527 0.0100 -3AJ N32 C29 TRIPLE n 1.149 0.0200 1.149 0.0200 -3AJ C8 C9 SINGLE n 1.553 0.0100 1.553 0.0100 -3AJ C21 C22 DOUBLE n 1.323 0.0100 1.323 0.0100 -3AJ C20 C21 SINGLE n 1.505 0.0100 1.505 0.0100 -3AJ C20 O23 SINGLE n 1.427 0.0123 1.427 0.0123 -3AJ C7 C8 SINGLE n 1.540 0.0100 1.540 0.0100 -3AJ C31 H1 SINGLE n 1.089 0.0100 0.979 0.0136 -3AJ C31 H2 SINGLE n 1.089 0.0100 0.979 0.0136 -3AJ C30 H3 SINGLE n 1.089 0.0100 0.979 0.0136 -3AJ C30 H4 SINGLE n 1.089 0.0100 0.979 0.0136 -3AJ C27 H5 SINGLE n 1.089 0.0100 0.981 0.0167 -3AJ C27 H6 SINGLE n 1.089 0.0100 0.981 0.0167 -3AJ C19 H7 SINGLE n 1.089 0.0100 1.014 0.0200 -3AJ C18 H8 SINGLE n 1.089 0.0100 0.980 0.0100 -3AJ O24 H9 SINGLE n 0.970 0.0120 0.841 0.0200 -3AJ C17 H10 SINGLE n 1.089 0.0100 0.975 0.0100 -3AJ C17 H11 SINGLE n 1.089 0.0100 0.975 0.0100 -3AJ C20 H12 SINGLE n 1.089 0.0100 0.991 0.0200 -3AJ O23 H13 SINGLE n 0.970 0.0120 0.843 0.0200 -3AJ C22 H14 SINGLE n 1.082 0.0130 0.946 0.0200 -3AJ C22 H15 SINGLE n 1.082 0.0130 0.946 0.0200 -3AJ C15 H16 SINGLE n 1.082 0.0130 0.938 0.0146 -3AJ C14 H17 SINGLE n 1.082 0.0130 0.940 0.0103 -3AJ C3 H18 SINGLE n 1.089 0.0100 0.970 0.0100 -3AJ C3 H19 SINGLE n 1.089 0.0100 0.970 0.0100 -3AJ C2 H20 SINGLE n 1.089 0.0100 0.974 0.0100 -3AJ C2 H21 SINGLE n 1.089 0.0100 0.974 0.0100 -3AJ C5 H22 SINGLE n 1.089 0.0100 0.980 0.0100 -3AJ C7 H23 SINGLE n 1.089 0.0100 0.970 0.0100 -3AJ C7 H24 SINGLE n 1.089 0.0100 0.970 0.0100 -3AJ C8 H25 SINGLE n 1.089 0.0100 0.978 0.0141 -3AJ C8 H26 SINGLE n 1.089 0.0100 0.978 0.0141 -3AJ C9 H27 SINGLE n 1.089 0.0100 0.986 0.0165 -3AJ C10 H28 SINGLE n 1.089 0.0100 0.974 0.0200 -3AJ C10 H29 SINGLE n 1.089 0.0100 0.974 0.0200 -3AJ C10 H30 SINGLE n 1.089 0.0100 0.974 0.0200 -3AJ C1 H31 SINGLE n 1.089 0.0100 0.988 0.0200 -3AJ C1 H32 SINGLE n 1.089 0.0100 0.988 0.0200 -3AJ C11 H33 SINGLE n 1.089 0.0100 0.986 0.0200 -3AJ C26 H34 SINGLE n 1.089 0.0100 0.973 0.0146 -3AJ C26 H35 SINGLE n 1.089 0.0100 0.973 0.0146 -3AJ C26 H36 SINGLE n 1.089 0.0100 0.973 0.0146 -3AJ C12 H37 SINGLE n 1.089 0.0100 0.981 0.0160 -3AJ C12 H38 SINGLE n 1.089 0.0100 0.981 0.0160 -3AJ C13 H39 SINGLE n 1.089 0.0100 0.981 0.0163 -3AJ C13 H40 SINGLE n 1.089 0.0100 0.981 0.0163 -3AJ C33 H41 SINGLE n 1.089 0.0100 0.981 0.0160 -3AJ C33 H42 SINGLE n 1.089 0.0100 0.981 0.0160 -3AJ O37 H43 SINGLE n 0.970 0.0120 0.848 0.0200 -3AJ C36 H44 SINGLE n 1.089 0.0100 0.972 0.0148 -3AJ C36 H45 SINGLE n 1.089 0.0100 0.972 0.0148 -3AJ C36 H46 SINGLE n 1.089 0.0100 0.972 0.0148 -3AJ C35 H47 SINGLE n 1.089 0.0100 0.972 0.0148 -3AJ C35 H48 SINGLE n 1.089 0.0100 0.972 0.0148 -3AJ C35 H49 SINGLE n 1.089 0.0100 0.972 0.0148 +3AJ C3 C2 SINGLE n 1.529 0.0100 1.529 0.0100 +3AJ C2 C1 SINGLE n 1.527 0.0100 1.527 0.0100 +3AJ C34 C35 SINGLE n 1.520 0.0158 1.520 0.0158 +3AJ C4 C3 SINGLE n 1.508 0.0100 1.508 0.0100 +3AJ C6 C1 SINGLE n 1.532 0.0100 1.532 0.0100 +3AJ C28 C30 SINGLE n 1.488 0.0100 1.488 0.0100 +3AJ C31 C30 SINGLE n 1.487 0.0200 1.487 0.0200 +3AJ C18 C17 SINGLE n 1.535 0.0190 1.535 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116.380 1.50 +3AJ C15 C14 C4 126.450 1.50 +3AJ C15 C14 H17 116.799 1.50 +3AJ C4 C14 H17 116.751 1.50 +3AJ C3 C4 C14 125.529 1.50 +3AJ C3 C4 C5 111.225 1.50 +3AJ C14 C4 C5 123.246 1.50 +3AJ C2 C3 C4 112.831 1.50 +3AJ C2 C3 H18 108.820 1.50 +3AJ C2 C3 H19 108.820 1.50 +3AJ C4 C3 H18 109.019 1.50 +3AJ C4 C3 H19 109.019 1.50 +3AJ H18 C3 H19 107.725 1.50 +3AJ C3 C2 C1 112.049 1.50 +3AJ C3 C2 H20 109.144 1.50 +3AJ C3 C2 H21 109.144 1.50 +3AJ C1 C2 H20 109.273 1.50 +3AJ C1 C2 H21 109.273 1.50 +3AJ H20 C2 H21 107.897 1.74 +3AJ C6 C5 C4 113.315 1.50 +3AJ C6 C5 C7 104.025 1.50 +3AJ C6 C5 H22 106.023 1.50 +3AJ C4 C5 C7 120.660 1.50 +3AJ C4 C5 H22 105.914 1.50 +3AJ C7 C5 H22 106.047 1.50 +3AJ C5 C7 C8 103.898 1.50 +3AJ C5 C7 H23 110.979 1.50 +3AJ C5 C7 H24 110.979 1.50 +3AJ C8 C7 H23 111.011 1.50 +3AJ C8 C7 H24 111.011 1.50 +3AJ H23 C7 H24 108.831 1.50 +3AJ C9 C8 C7 107.156 1.50 +3AJ C9 C8 H25 110.225 1.50 +3AJ C9 C8 H26 110.225 1.50 +3AJ C7 C8 H25 110.423 1.50 +3AJ C7 C8 H26 110.423 1.50 +3AJ H25 C8 H26 108.440 1.94 +3AJ C6 C9 C11 118.763 1.50 +3AJ C6 C9 C8 103.319 1.50 +3AJ C6 C9 H27 106.819 1.50 +3AJ C11 C9 C8 112.189 1.50 +3AJ C11 C9 H27 107.083 1.50 +3AJ C8 C9 H27 107.187 1.50 +3AJ C1 C6 C10 110.678 1.50 +3AJ C1 C6 C5 107.562 1.50 +3AJ C1 C6 C9 116.518 1.50 +3AJ C10 C6 C5 110.956 1.50 +3AJ C10 C6 C9 110.415 1.50 +3AJ C5 C6 C9 100.482 3.00 +3AJ C6 C10 H28 109.522 1.50 +3AJ C6 C10 H29 109.522 1.50 +3AJ C6 C10 H30 109.522 1.50 +3AJ H28 C10 H29 109.325 1.85 +3AJ H28 C10 H30 109.325 1.85 +3AJ H29 C10 H30 109.325 1.85 +3AJ C2 C1 C6 111.695 1.50 +3AJ C2 C1 H31 109.257 1.50 +3AJ C2 C1 H32 109.257 1.50 +3AJ C6 C1 H31 109.480 1.50 +3AJ C6 C1 H32 109.480 1.50 +3AJ H31 C1 H32 107.913 1.50 +3AJ C12 C11 C9 110.368 1.85 +3AJ C12 C11 C26 110.362 1.50 +3AJ C12 C11 H33 107.610 1.50 +3AJ C9 C11 C26 112.850 1.50 +3AJ C9 C11 H33 107.642 1.50 +3AJ C26 C11 H33 107.767 1.50 +3AJ C11 C26 H34 109.562 1.50 +3AJ C11 C26 H35 109.562 1.50 +3AJ C11 C26 H36 109.562 1.50 +3AJ H34 C26 H35 109.332 1.50 +3AJ H34 C26 H36 109.332 1.50 +3AJ H35 C26 H36 109.332 1.50 +3AJ C13 C12 C11 115.107 1.70 +3AJ C13 C12 H37 108.436 1.50 +3AJ C13 C12 H38 108.436 1.50 +3AJ C11 C12 H37 108.515 1.50 +3AJ C11 C12 H38 108.515 1.50 +3AJ H37 C12 H38 107.847 1.63 +3AJ C33 C13 C12 111.547 1.50 +3AJ C33 C13 H39 109.153 1.50 +3AJ C33 C13 H40 109.153 1.50 +3AJ C12 C13 H39 108.947 1.50 +3AJ C12 C13 H40 108.947 1.50 +3AJ H39 C13 H40 107.566 1.82 +3AJ C34 C33 C13 116.184 1.50 +3AJ C34 C33 H41 108.514 1.50 +3AJ C34 C33 H42 108.514 1.50 +3AJ C13 C33 H41 108.090 1.50 +3AJ C13 C33 H42 108.090 1.50 +3AJ H41 C33 H42 107.428 1.50 +3AJ C35 C34 C36 110.471 1.50 +3AJ C35 C34 C33 111.474 1.57 +3AJ C35 C34 O37 107.674 3.00 +3AJ C36 C34 C33 111.474 1.57 +3AJ C36 C34 O37 107.674 3.00 +3AJ C33 C34 O37 108.673 1.50 +3AJ C34 O37 H43 109.171 3.00 +3AJ C34 C36 H44 109.449 1.50 +3AJ C34 C36 H45 109.449 1.50 +3AJ C34 C36 H46 109.449 1.50 +3AJ H44 C36 H45 109.423 1.92 +3AJ H44 C36 H46 109.423 1.92 +3AJ H45 C36 H46 109.423 1.92 +3AJ C34 C35 H47 109.449 1.50 +3AJ C34 C35 H48 109.449 1.50 +3AJ C34 C35 H49 109.449 1.50 +3AJ H47 C35 H48 109.423 1.92 +3AJ H47 C35 H49 109.423 1.92 +3AJ H48 C35 H49 109.423 1.92 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -396,43 +489,44 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3AJ sp2_sp3_4 C15 C16 C17 C18 180.000 10.0 6 -3AJ sp3_sp3_229 C17 C18 C19 H7 180.000 10.0 3 -3AJ sp2_sp3_11 C22 C21 C20 O23 -60.000 10.0 6 -3AJ sp3_sp3_230 C21 C20 O23 H13 60.000 10.0 3 -3AJ sp2_sp2_4 C15 C16 C21 C22 0.000 5.0 2 -3AJ sp2_sp2_8 H16 C15 C16 C21 180.000 5.0 2 -3AJ sp2_sp2_12 H17 C14 C15 H16 180.000 5.0 2 -3AJ sp2_sp2_16 H17 C14 C4 C5 180.000 5.0 2 -3AJ sp2_sp3_16 C14 C4 C3 C2 180.000 10.0 6 -3AJ sp3_sp3_163 C12 C13 C33 C34 180.000 10.0 3 -3AJ sp3_sp3_19 C1 C2 C3 C4 -60.000 10.0 3 -3AJ sp3_sp3_28 C6 C1 C2 C3 60.000 10.0 3 -3AJ sp3_sp3_214 C4 C5 C7 C8 60.000 10.0 3 -3AJ sp3_sp3_47 C4 C5 C6 C10 180.000 10.0 3 -3AJ sp3_sp3_93 C5 C7 C8 H26 180.000 10.0 3 -3AJ sp3_sp3_85 H25 C8 C9 C6 -60.000 10.0 3 -3AJ sp3_sp3_82 C7 C8 C9 C6 60.000 10.0 3 -3AJ sp3_sp3_196 C26 C11 C9 C6 60.000 10.0 3 -3AJ sp3_sp3_111 H28 C10 C6 C9 60.000 10.0 3 -3AJ sp3_sp3_38 C2 C1 C6 C10 60.000 10.0 3 -3AJ sp3_sp3_205 C9 C11 C26 H34 60.000 10.0 3 -3AJ sp3_sp3_190 H33 C11 C12 C13 -60.000 10.0 3 -3AJ sp3_sp3_132 C27 C28 C31 H2 60.000 10.0 3 -3AJ sp3_sp3_58 C27 C28 C30 C31 -60.000 10.0 3 -3AJ sp3_sp3_121 H5 C27 C28 C30 60.000 10.0 3 -3AJ sp3_sp3_175 H37 C12 C13 C33 60.000 10.0 3 -3AJ sp3_sp3_166 H39 C13 C33 C34 60.000 10.0 3 -3AJ sp3_sp3_155 H41 C33 C34 C35 180.000 10.0 3 -3AJ sp2_sp2_13 C15 C14 C4 C3 180.000 5.0 2 -3AJ sp3_sp3_151 C13 C33 C34 O37 180.000 10.0 3 -3AJ sp3_sp3_108 C36 C34 C35 H49 180.000 10.0 3 -3AJ sp3_sp3_129 H6 C27 O25 C19 -60.000 10.0 3 -3AJ sp3_sp3_184 C9 C11 C12 C13 180.000 10.0 3 -3AJ sp3_sp3_227 H7 C19 C20 O23 60.000 10.0 3 -3AJ sp3_sp3_5 O24 C18 C19 O25 60.000 10.0 3 -3AJ sp3_sp3_11 C16 C17 C18 O24 60.000 10.0 3 -3AJ sp3_sp3_142 O37 C34 C36 H44 180.000 10.0 3 +3AJ sp2_sp3_1 C15 C16 C17 C18 180.000 20.0 6 +3AJ sp3_sp3_1 C21 C20 O23 H13 60.000 10.0 3 +3AJ sp2_sp3_2 C22 C21 C20 O23 -60.000 20.0 6 +3AJ sp2_sp2_1 C16 C21 C22 H15 180.000 5.0 2 +3AJ sp2_sp2_2 C15 C16 C21 C22 0.000 5.0 1 +3AJ sp2_sp2_3 C14 C15 C16 C21 0.000 5.0 2 +3AJ sp2_sp2_4 C4 C14 C15 H16 0.000 5.0 2 +3AJ sp2_sp2_5 C15 C14 C4 C5 0.000 5.0 2 +3AJ sp2_sp3_3 C14 C4 C3 C2 180.000 20.0 6 +3AJ sp2_sp3_4 C14 C4 C5 C7 -60.000 20.0 6 +3AJ sp3_sp3_2 C1 C2 C3 C4 -60.000 10.0 3 +3AJ sp3_sp3_3 C6 C1 C2 C3 60.000 10.0 3 +3AJ sp3_sp3_4 C6 C5 C7 H23 -60.000 10.0 3 +3AJ sp3_sp3_5 C4 C5 C6 C10 180.000 10.0 3 +3AJ sp3_sp3_6 C5 C7 C8 C9 -60.000 10.0 3 +3AJ sp3_sp3_7 C7 C8 C9 C11 180.000 10.0 3 +3AJ sp3_sp3_8 C10 C6 C9 C11 180.000 10.0 3 +3AJ sp3_sp3_9 C12 C11 C9 C8 -60.000 10.0 3 +3AJ sp3_sp3_10 H28 C10 C6 C1 180.000 10.0 3 +3AJ sp3_sp3_11 C2 C1 C6 C10 60.000 10.0 3 +3AJ sp3_sp3_12 C12 C11 C26 H35 -60.000 10.0 3 +3AJ sp3_sp3_13 C26 C11 C12 C13 60.000 10.0 3 +3AJ sp3_sp3_14 C27 C28 C31 C30 180.000 10.0 3 +3AJ sp3_sp3_15 C27 C28 C30 C31 -60.000 10.0 3 +3AJ sp3_sp3_16 O25 C27 C28 C29 -60.000 10.0 3 +3AJ sp3_sp3_17 C11 C12 C13 C33 180.000 10.0 3 +3AJ sp3_sp3_18 C12 C13 C33 C34 180.000 10.0 3 +3AJ sp3_sp3_19 C13 C33 C34 C35 -60.000 10.0 3 +3AJ sp3_sp3_20 C33 C34 O37 H43 60.000 10.0 3 +3AJ sp3_sp3_21 C35 C34 C36 H45 60.000 10.0 3 +3AJ sp3_sp3_22 C36 C34 C35 H47 -60.000 10.0 3 +3AJ sp3_sp3_23 C28 C27 O25 C19 180.000 10.0 3 +3AJ sp3_sp3_24 C20 C19 O25 C27 60.000 10.0 3 +3AJ sp3_sp3_25 O25 C19 C20 O23 180.000 10.0 3 +3AJ sp3_sp3_26 O24 C18 C19 O25 60.000 10.0 3 +3AJ sp3_sp3_27 C16 C17 C18 O24 60.000 10.0 3 +3AJ sp3_sp3_28 C19 C18 O24 H9 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -441,63 +535,92 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -3AJ chir_1 C28 C27 C29 C30 both -3AJ chir_2 C19 O25 C20 C18 positive -3AJ chir_3 C18 O24 C19 C17 negative -3AJ chir_4 C20 O23 C19 C21 negative -3AJ chir_5 C5 C4 C6 C7 negative -3AJ chir_6 C9 C6 C11 C8 negative -3AJ chir_7 C6 C5 C9 C1 negative -3AJ chir_8 C11 C9 C12 C26 negative -3AJ chir_9 C34 O37 C33 C35 both +3AJ chir_1 C19 O25 C20 C18 positive +3AJ chir_2 C18 O24 C19 C17 negative +3AJ chir_3 C20 O23 C19 C21 negative +3AJ chir_4 C5 C4 C6 C7 negative +3AJ chir_5 C9 C6 C11 C8 negative +3AJ chir_6 C6 C5 C9 C1 negative +3AJ chir_7 C11 C9 C12 C26 negative +3AJ chir_8 C28 C27 C29 C30 both +3AJ chir_9 C34 O37 C33 C35 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3AJ plan-1 C16 0.020 -3AJ plan-1 C20 0.020 -3AJ plan-1 C21 0.020 -3AJ plan-1 C22 0.020 -3AJ plan-2 C21 0.020 -3AJ plan-2 C22 0.020 -3AJ plan-2 H14 0.020 -3AJ plan-2 H15 0.020 -3AJ plan-3 C15 0.020 -3AJ plan-3 C16 0.020 -3AJ plan-3 C17 0.020 -3AJ plan-3 C21 0.020 -3AJ plan-4 C14 0.020 -3AJ plan-4 C15 0.020 -3AJ plan-4 C16 0.020 -3AJ plan-4 H16 0.020 -3AJ plan-5 C14 0.020 -3AJ plan-5 C15 0.020 -3AJ plan-5 C4 0.020 -3AJ plan-5 H17 0.020 -3AJ plan-6 C14 0.020 -3AJ plan-6 C3 0.020 -3AJ plan-6 C4 0.020 -3AJ plan-6 C5 0.020 +3AJ plan-1 C16 0.020 +3AJ plan-1 C20 0.020 +3AJ plan-1 C21 0.020 +3AJ plan-1 C22 0.020 +3AJ plan-2 C21 0.020 +3AJ plan-2 C22 0.020 +3AJ plan-2 H14 0.020 +3AJ plan-2 H15 0.020 +3AJ plan-3 C15 0.020 +3AJ plan-3 C16 0.020 +3AJ plan-3 C17 0.020 +3AJ plan-3 C21 0.020 +3AJ plan-4 C14 0.020 +3AJ plan-4 C15 0.020 +3AJ plan-4 C16 0.020 +3AJ plan-4 H16 0.020 +3AJ plan-5 C14 0.020 +3AJ plan-5 C15 0.020 +3AJ plan-5 C4 0.020 +3AJ plan-5 H17 0.020 +3AJ plan-6 C14 0.020 +3AJ plan-6 C3 0.020 +3AJ plan-6 C4 0.020 +3AJ plan-6 C5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3AJ ring-1 C19 NO +3AJ ring-1 C18 NO +3AJ ring-1 C17 NO +3AJ ring-1 C20 NO +3AJ ring-1 C21 NO +3AJ ring-1 C16 NO +3AJ ring-2 C4 NO +3AJ ring-2 C3 NO +3AJ ring-2 C2 NO +3AJ ring-2 C5 NO +3AJ ring-2 C6 NO +3AJ ring-2 C1 NO +3AJ ring-3 C5 NO +3AJ ring-3 C7 NO +3AJ ring-3 C8 NO +3AJ ring-3 C9 NO +3AJ ring-3 C6 NO +3AJ ring-4 C28 NO +3AJ ring-4 C31 NO +3AJ ring-4 C30 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3AJ SMILES ACDLabs 12.01 N#CC4(COC3C(O)C(\C(=C/C=C1\CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC3O)=C)CC4 -3AJ InChI InChI 1.03 InChI=1S/C32H49NO4/c1-21(8-6-14-30(3,4)36)25-12-13-26-23(9-7-15-31(25,26)5)10-11-24-18-27(34)29(28(35)22(24)2)37-20-32(19-33)16-17-32/h10-11,21,25-29,34-36H,2,6-9,12-18,20H2,1,3-5H3/b23-10+,24-11-/t21-,25-,26+,27-,28-,29+,31-/m1/s1 -3AJ InChIKey InChI 1.03 XRVHRGHHDVJYGR-IPBGMLIISA-N -3AJ SMILES_CANONICAL CACTVS 3.385 C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(\CCC[C@]12C)=C\C=C3\C[C@@H](O)[C@H](OCC4(CC4)C#N)[C@H](O)C3=C -3AJ SMILES CACTVS 3.385 C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)[CH](OCC4(CC4)C#N)[CH](O)C3=C -3AJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H]([C@@H]([C@@H](C3=C)O)OCC4(CC4)C#N)O)C -3AJ SMILES "OpenEye OEToolkits" 1.7.6 CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(C(C3=C)O)OCC4(CC4)C#N)O)C +3AJ SMILES ACDLabs 12.01 "N#CC4(COC3C(O)C(\C(=C/C=C1\CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC3O)=C)CC4" +3AJ InChI InChI 1.03 "InChI=1S/C32H49NO4/c1-21(8-6-14-30(3,4)36)25-12-13-26-23(9-7-15-31(25,26)5)10-11-24-18-27(34)29(28(35)22(24)2)37-20-32(19-33)16-17-32/h10-11,21,25-29,34-36H,2,6-9,12-18,20H2,1,3-5H3/b23-10+,24-11-/t21-,25-,26+,27-,28-,29+,31-/m1/s1" +3AJ InChIKey InChI 1.03 XRVHRGHHDVJYGR-IPBGMLIISA-N +3AJ SMILES_CANONICAL CACTVS 3.385 "C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(\CCC[C@]12C)=C\C=C3\C[C@@H](O)[C@H](OCC4(CC4)C#N)[C@H](O)C3=C" +3AJ SMILES CACTVS 3.385 "C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)[CH](OCC4(CC4)C#N)[CH](O)C3=C" +3AJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H]([C@@H]([C@@H](C3=C)O)OCC4(CC4)C#N)O)C" +3AJ SMILES "OpenEye OEToolkits" 1.7.6 "CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(C(C3=C)O)OCC4(CC4)C#N)O)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3AJ acedrg 243 "dictionary generator" -3AJ acedrg_database 11 "data source" -3AJ rdkit 2017.03.2 "Chemoinformatics tool" -3AJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3AJ acedrg 326 "dictionary generator" +3AJ acedrg_database 12 "data source" +3AJ rdkit 2023.03.3 "Chemoinformatics tool" +3AJ servalcat 0.4.120 'optimization tool' diff --git a/3/3B6.cif b/3/3B6.cif index 85c3003e0..6bc90e93f 100644 --- a/3/3B6.cif +++ b/3/3B6.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,108 +7,154 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3B6 3B6 (2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide NON-POLYMER 39 25 . -# +3B6 3B6 "(2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide" NON-POLYMER 39 25 . + data_comp_3B6 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3B6 C5 C CR16 0 27.156 4.443 4.619 -3B6 C4 C CR6 0 26.256 5.497 4.602 -3B6 I7 I I 0 24.898 5.725 6.185 -3B6 C3 C CR6 0 26.257 6.407 3.530 -3B6 C8 C CSP 0 25.326 7.506 3.504 -3B6 N8 N NSP 0 24.563 8.365 3.513 -3B6 C2 C CR16 0 27.166 6.243 2.485 -3B6 C1 C CR16 0 28.060 5.192 2.504 -3B6 C6 C CR6 0 28.061 4.289 3.563 -3B6 N9 N NH1 0 28.993 3.224 3.552 -3B6 C10 C C 0 28.763 1.911 3.807 -3B6 O10 O O 0 27.648 1.409 3.735 -3B6 C11 C CT 0 29.965 1.044 4.169 -3B6 O11 O OH1 0 31.106 1.841 4.516 -3B6 C12 C CH3 0 30.354 0.205 2.949 -3B6 C13 C CH2 0 29.681 0.132 5.361 -3B6 O14 O O2 0 29.362 0.925 6.518 -3B6 C16 C CR6 0 29.094 0.328 7.727 -3B6 C17 C CR16 0 29.102 -1.045 7.973 -3B6 C18 C CR16 0 28.814 -1.523 9.238 -3B6 C19 C CR6 0 28.515 -0.640 10.271 -3B6 C22 C CSP 0 28.215 -1.141 11.588 -3B6 N22 N NSP 0 27.956 -1.506 12.646 -3B6 C20 C CR16 0 28.507 0.729 10.025 -3B6 C21 C CR16 0 28.794 1.210 8.761 -3B6 H5 H H 0 27.155 3.833 5.338 -3B6 H2 H H 0 27.173 6.848 1.764 -3B6 H1 H H 0 28.673 5.083 1.798 -3B6 HN9 H H 0 29.814 3.448 3.344 -3B6 HO11 H H 0 30.943 2.306 5.208 -3B6 H12 H H 0 30.388 -0.737 3.193 -3B6 H12A H H 0 31.230 0.482 2.626 -3B6 H12B H H 0 29.700 0.326 2.238 -3B6 H13 H H 0 30.476 -0.418 5.540 -3B6 H13A H H 0 28.933 -0.465 5.143 -3B6 H17 H H 0 29.303 -1.652 7.282 -3B6 H18 H H 0 28.822 -2.452 9.396 -3B6 H20 H H 0 28.305 1.335 10.717 -3B6 H21 H H 0 28.788 2.138 8.599 +3B6 C5 C5 C CR16 0 -3.678 1.527 0.778 +3B6 C4 C4 C CR6 0 -4.680 1.778 1.695 +3B6 I7 I7 I I 0 -5.263 3.779 1.971 +3B6 C3 C3 C CR6 0 -5.280 0.729 2.402 +3B6 C8 C8 C CSP 0 -6.330 0.977 3.356 +3B6 N8 N8 N NSP 0 -7.164 1.173 4.113 +3B6 C2 C2 C CR16 0 -4.851 -0.572 2.176 +3B6 C1 C1 C CR16 0 -3.848 -0.824 1.266 +3B6 C6 C6 C CR6 0 -3.241 0.216 0.563 +3B6 N9 N9 N NH1 0 -2.221 -0.154 -0.359 +3B6 C10 C10 C C 0 -1.620 0.560 -1.360 +3B6 O10 O10 O O 0 -2.046 1.611 -1.807 +3B6 C11 C11 C CT 0 -0.267 0.006 -1.903 +3B6 O11 O11 O OH1 0 0.282 0.966 -2.777 +3B6 C12 C12 C CH3 0 -0.565 -1.216 -2.787 +3B6 C13 C13 C CH2 0 0.752 -0.277 -0.772 +3B6 O14 O14 O O 0 2.101 -0.387 -1.268 +3B6 C16 C16 C CR6 0 3.265 -0.425 -0.527 +3B6 C17 C17 C CR16 0 4.424 -0.497 -1.286 +3B6 C18 C18 C CR16 0 5.658 -0.540 -0.669 +3B6 C19 C19 C CR6 0 5.747 -0.515 0.716 +3B6 C22 C22 C CSP 0 7.034 -0.561 1.361 +3B6 N22 N22 N NSP 0 8.054 -0.597 1.875 +3B6 C20 C20 C CR16 0 4.589 -0.446 1.478 +3B6 C21 C21 C CR16 0 3.355 -0.402 0.863 +3B6 H5 H5 H H 0 -3.277 2.247 0.314 +3B6 H2 H2 H H 0 -5.246 -1.289 2.645 +3B6 H1 H1 H H 0 -3.567 -1.712 1.122 +3B6 HN9 HN9 H H 0 -1.957 -0.990 -0.276 +3B6 HO11 HO11 H H 0 1.043 0.762 -3.092 +3B6 H12 H12 H H 0 0.260 -1.549 -3.180 +3B6 H12A H12A H H 0 -1.179 -0.962 -3.496 +3B6 H12B H12B H H 0 -0.970 -1.918 -2.249 +3B6 H13 H13 H H 0 0.500 -1.104 -0.309 +3B6 H13A H13A H H 0 0.701 0.453 -0.119 +3B6 H17 H17 H H 0 4.369 -0.512 -2.228 +3B6 H18 H18 H H 0 6.439 -0.587 -1.195 +3B6 H20 H20 H H 0 4.640 -0.428 2.419 +3B6 H21 H21 H H 0 2.576 -0.354 1.391 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3B6 C5 C[6a](C[6a]C[6a]I)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +3B6 C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(I){1|C<3>,1|H<1>,1|N<3>} +3B6 I7 I(C[6a]C[6a]2) +3B6 C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CN){1|C<3>,2|H<1>} +3B6 C8 C(C[6a]C[6a]2)(N) +3B6 N8 N(CC[6a]) +3B6 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|I<1>,1|N<3>} +3B6 C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +3B6 C6 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|H<1>,1|I<1>} +3B6 N9 N(C[6a]C[6a]2)(CCO)(H) +3B6 C10 C(NC[6a]H)(CCCO)(O) +3B6 O10 O(CCN) +3B6 C11 C(CHHO)(CH3)(CNO)(OH) +3B6 O11 O(CC3)(H) +3B6 C12 C(CCCO)(H)3 +3B6 C13 C(OC[6a])(CCCO)(H)2 +3B6 O14 O(C[6a]C[6a]2)(CCHH) +3B6 C16 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +3B6 C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +3B6 C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +3B6 C19 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +3B6 C22 C(C[6a]C[6a]2)(N) +3B6 N22 N(CC[6a]) +3B6 C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +3B6 C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +3B6 H5 H(C[6a]C[6a]2) +3B6 H2 H(C[6a]C[6a]2) +3B6 H1 H(C[6a]C[6a]2) +3B6 HN9 H(NC[6a]C) +3B6 HO11 H(OC) +3B6 H12 H(CCHH) +3B6 H12A H(CCHH) +3B6 H12B H(CCHH) +3B6 H13 H(CCHO) +3B6 H13A H(CCHO) +3B6 H17 H(C[6a]C[6a]2) +3B6 H18 H(C[6a]C[6a]2) +3B6 H20 H(C[6a]C[6a]2) +3B6 H21 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3B6 C5 C4 DOUBLE y 1.380 0.0128 1.380 0.0128 -3B6 C5 C6 SINGLE y 1.394 0.0100 1.394 0.0100 -3B6 C4 I7 SINGLE n 2.097 0.0130 2.097 0.0130 -3B6 C4 C3 SINGLE y 1.397 0.0142 1.397 0.0142 -3B6 C3 C8 SINGLE n 1.440 0.0102 1.440 0.0102 -3B6 C3 C2 DOUBLE y 1.392 0.0100 1.392 0.0100 -3B6 C8 N8 TRIPLE n 1.149 0.0200 1.149 0.0200 -3B6 C2 C1 SINGLE y 1.377 0.0100 1.377 0.0100 -3B6 C1 C6 DOUBLE y 1.388 0.0100 1.388 0.0100 -3B6 C6 N9 SINGLE n 1.414 0.0100 1.414 0.0100 -3B6 N9 C10 SINGLE n 1.350 0.0120 1.350 0.0120 -3B6 C10 O10 DOUBLE n 1.223 0.0143 1.223 0.0143 -3B6 C10 C11 SINGLE n 1.516 0.0124 1.516 0.0124 -3B6 C11 O11 SINGLE n 1.428 0.0167 1.428 0.0167 -3B6 C11 C12 SINGLE n 1.524 0.0114 1.524 0.0114 -3B6 C11 C13 SINGLE n 1.516 0.0194 1.516 0.0194 -3B6 C13 O14 SINGLE n 1.436 0.0106 1.436 0.0106 -3B6 O14 C16 SINGLE n 1.369 0.0106 1.369 0.0106 -3B6 C16 C17 DOUBLE y 1.386 0.0109 1.386 0.0109 -3B6 C16 C21 SINGLE y 1.386 0.0109 1.386 0.0109 -3B6 C17 C18 SINGLE y 1.379 0.0100 1.379 0.0100 -3B6 C18 C19 DOUBLE y 1.389 0.0100 1.389 0.0100 -3B6 C19 C22 SINGLE n 1.441 0.0112 1.441 0.0112 -3B6 C19 C20 SINGLE y 1.389 0.0100 1.389 0.0100 -3B6 C22 N22 TRIPLE n 1.149 0.0200 1.149 0.0200 -3B6 C20 C21 DOUBLE y 1.379 0.0100 1.379 0.0100 -3B6 C5 H5 SINGLE n 1.082 0.0130 0.943 0.0100 -3B6 C2 H2 SINGLE n 1.082 0.0130 0.941 0.0168 -3B6 C1 H1 SINGLE n 1.082 0.0130 0.941 0.0138 -3B6 N9 HN9 SINGLE n 1.016 0.0100 0.874 0.0200 -3B6 O11 HO11 SINGLE n 0.970 0.0120 0.848 0.0200 -3B6 C12 H12 SINGLE n 1.089 0.0100 0.973 0.0141 -3B6 C12 H12A SINGLE n 1.089 0.0100 0.973 0.0141 -3B6 C12 H12B SINGLE n 1.089 0.0100 0.973 0.0141 -3B6 C13 H13 SINGLE n 1.089 0.0100 0.982 0.0153 -3B6 C13 H13A SINGLE n 1.089 0.0100 0.982 0.0153 -3B6 C17 H17 SINGLE n 1.082 0.0130 0.942 0.0129 -3B6 C18 H18 SINGLE n 1.082 0.0130 0.942 0.0184 -3B6 C20 H20 SINGLE n 1.082 0.0130 0.942 0.0184 -3B6 C21 H21 SINGLE n 1.082 0.0130 0.942 0.0129 +3B6 C5 C4 DOUBLE y 1.381 0.0135 1.381 0.0135 +3B6 C5 C6 SINGLE y 1.394 0.0100 1.394 0.0100 +3B6 C4 I7 SINGLE n 2.103 0.0110 2.103 0.0110 +3B6 C4 C3 SINGLE y 1.403 0.0125 1.403 0.0125 +3B6 C3 C8 SINGLE n 1.441 0.0105 1.441 0.0105 +3B6 C3 C2 DOUBLE y 1.391 0.0111 1.391 0.0111 +3B6 C8 N8 TRIPLE n 1.143 0.0104 1.143 0.0104 +3B6 C2 C1 SINGLE y 1.378 0.0104 1.378 0.0104 +3B6 C1 C6 DOUBLE y 1.389 0.0105 1.389 0.0105 +3B6 C6 N9 SINGLE n 1.414 0.0100 1.414 0.0100 +3B6 N9 C10 SINGLE n 1.355 0.0100 1.355 0.0100 +3B6 C10 O10 DOUBLE n 1.218 0.0100 1.218 0.0100 +3B6 C10 C11 SINGLE n 1.523 0.0184 1.523 0.0184 +3B6 C11 O11 SINGLE n 1.404 0.0100 1.404 0.0100 +3B6 C11 C12 SINGLE n 1.528 0.0127 1.528 0.0127 +3B6 C11 C13 SINGLE n 1.522 0.0200 1.522 0.0200 +3B6 C13 O14 SINGLE n 1.433 0.0141 1.433 0.0141 +3B6 O14 C16 SINGLE n 1.372 0.0112 1.372 0.0112 +3B6 C16 C17 DOUBLE y 1.385 0.0121 1.385 0.0121 +3B6 C16 C21 SINGLE y 1.385 0.0121 1.385 0.0121 +3B6 C17 C18 SINGLE y 1.380 0.0100 1.380 0.0100 +3B6 C18 C19 DOUBLE y 1.390 0.0100 1.390 0.0100 +3B6 C19 C22 SINGLE n 1.440 0.0107 1.440 0.0107 +3B6 C19 C20 SINGLE y 1.390 0.0100 1.390 0.0100 +3B6 C22 N22 TRIPLE n 1.143 0.0104 1.143 0.0104 +3B6 C20 C21 DOUBLE y 1.380 0.0100 1.380 0.0100 +3B6 C5 H5 SINGLE n 1.085 0.0150 0.946 0.0100 +3B6 C2 H2 SINGLE n 1.085 0.0150 0.943 0.0163 +3B6 C1 H1 SINGLE n 1.085 0.0150 0.942 0.0140 +3B6 N9 HN9 SINGLE n 1.013 0.0120 0.879 0.0200 +3B6 O11 HO11 SINGLE n 0.972 0.0180 0.840 0.0200 +3B6 C12 H12 SINGLE n 1.092 0.0100 0.972 0.0176 +3B6 C12 H12A SINGLE n 1.092 0.0100 0.972 0.0176 +3B6 C12 H12B SINGLE n 1.092 0.0100 0.972 0.0176 +3B6 C13 H13 SINGLE n 1.092 0.0100 0.980 0.0161 +3B6 C13 H13A SINGLE n 1.092 0.0100 0.980 0.0161 +3B6 C17 H17 SINGLE n 1.085 0.0150 0.943 0.0166 +3B6 C18 H18 SINGLE n 1.085 0.0150 0.942 0.0182 +3B6 C20 H20 SINGLE n 1.085 0.0150 0.942 0.0182 +3B6 C21 H21 SINGLE n 1.085 0.0150 0.943 0.0166 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -117,70 +162,71 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3B6 C4 C5 C6 119.304 1.50 -3B6 C4 C5 H5 120.194 1.50 -3B6 C6 C5 H5 120.512 1.50 -3B6 C5 C4 I7 119.906 1.50 -3B6 C5 C4 C3 120.214 1.50 -3B6 I7 C4 C3 119.880 1.50 -3B6 C4 C3 C8 119.902 1.50 -3B6 C4 C3 C2 120.143 1.50 -3B6 C8 C3 C2 119.954 1.50 -3B6 C3 C8 N8 177.968 1.50 -3B6 C3 C2 C1 120.097 1.50 -3B6 C3 C2 H2 120.202 1.50 -3B6 C1 C2 H2 119.701 1.50 -3B6 C2 C1 C6 120.212 1.50 -3B6 C2 C1 H1 119.994 1.50 -3B6 C6 C1 H1 119.794 1.50 -3B6 C5 C6 C1 120.022 1.50 -3B6 C5 C6 N9 120.126 3.00 -3B6 C1 C6 N9 119.852 3.00 -3B6 C6 N9 C10 127.405 2.00 -3B6 C6 N9 HN9 115.908 1.69 -3B6 C10 N9 HN9 116.687 1.78 -3B6 N9 C10 O10 123.040 1.50 -3B6 N9 C10 C11 115.776 1.98 -3B6 O10 C10 C11 121.184 3.00 -3B6 C10 C11 O11 111.272 2.01 -3B6 C10 C11 C12 109.280 2.11 -3B6 C10 C11 C13 111.511 2.91 -3B6 O11 C11 C12 108.031 2.01 -3B6 O11 C11 C13 109.482 3.00 -3B6 C12 C11 C13 111.094 2.85 -3B6 C11 O11 HO11 109.172 2.84 -3B6 C11 C12 H12 109.538 1.50 -3B6 C11 C12 H12A 109.538 1.50 -3B6 C11 C12 H12B 109.538 1.50 -3B6 H12 C12 H12A 109.441 1.50 -3B6 H12 C12 H12B 109.441 1.50 -3B6 H12A C12 H12B 109.441 1.50 -3B6 C11 C13 O14 107.754 2.90 -3B6 C11 C13 H13 109.155 1.50 -3B6 C11 C13 H13A 109.155 1.50 -3B6 O14 C13 H13 110.003 1.50 -3B6 O14 C13 H13A 110.003 1.50 -3B6 H13 C13 H13A 108.500 1.50 -3B6 C13 O14 C16 117.464 1.77 -3B6 O14 C16 C17 120.040 3.00 -3B6 O14 C16 C21 120.040 3.00 -3B6 C17 C16 C21 119.919 1.50 -3B6 C16 C17 C18 119.776 1.50 -3B6 C16 C17 H17 120.098 1.50 -3B6 C18 C17 H17 120.135 1.50 -3B6 C17 C18 C19 120.226 1.50 -3B6 C17 C18 H18 119.496 1.50 -3B6 C19 C18 H18 120.278 1.50 -3B6 C18 C19 C22 119.972 1.50 -3B6 C18 C19 C20 120.056 1.50 -3B6 C22 C19 C20 119.981 1.50 -3B6 C19 C22 N22 177.968 1.50 -3B6 C19 C20 C21 120.226 1.50 -3B6 C19 C20 H20 120.278 1.50 -3B6 C21 C20 H20 119.496 1.50 -3B6 C16 C21 C20 119.776 1.50 -3B6 C16 C21 H21 120.098 1.50 -3B6 C20 C21 H21 120.135 1.50 +3B6 C4 C5 C6 119.283 1.50 +3B6 C4 C5 H5 120.399 1.50 +3B6 C6 C5 H5 120.318 1.50 +3B6 C5 C4 I7 117.503 1.80 +3B6 C5 C4 C3 120.591 1.50 +3B6 I7 C4 C3 121.906 1.50 +3B6 C4 C3 C8 120.924 2.04 +3B6 C4 C3 C2 119.603 1.50 +3B6 C8 C3 C2 119.472 1.50 +3B6 C3 C8 N8 180.000 3.00 +3B6 C3 C2 C1 120.222 1.50 +3B6 C3 C2 H2 120.128 1.50 +3B6 C1 C2 H2 119.649 1.50 +3B6 C2 C1 C6 120.228 1.50 +3B6 C2 C1 H1 119.997 1.50 +3B6 C6 C1 H1 119.774 1.50 +3B6 C5 C6 C1 120.073 1.50 +3B6 C5 C6 N9 120.093 3.00 +3B6 C1 C6 N9 119.834 3.00 +3B6 C6 N9 C10 128.218 1.50 +3B6 C6 N9 HN9 116.628 3.00 +3B6 C10 N9 HN9 115.154 3.00 +3B6 N9 C10 O10 125.029 1.50 +3B6 N9 C10 C11 114.374 1.50 +3B6 O10 C10 C11 120.598 1.50 +3B6 C10 C11 O11 109.068 1.50 +3B6 C10 C11 C12 108.127 1.60 +3B6 C10 C11 C13 111.339 3.00 +3B6 O11 C11 C12 108.642 3.00 +3B6 O11 C11 C13 109.581 3.00 +3B6 C12 C11 C13 110.837 3.00 +3B6 C11 O11 HO11 109.129 3.00 +3B6 C11 C12 H12 109.695 2.12 +3B6 C11 C12 H12A 109.695 2.12 +3B6 C11 C12 H12B 109.695 2.12 +3B6 H12 C12 H12A 109.423 1.92 +3B6 H12 C12 H12B 109.423 1.92 +3B6 H12A C12 H12B 109.423 1.92 +3B6 C11 C13 O14 107.825 3.00 +3B6 C11 C13 H13 109.091 1.59 +3B6 C11 C13 H13A 109.091 1.59 +3B6 O14 C13 H13 109.984 1.50 +3B6 O14 C13 H13A 109.984 1.50 +3B6 H13 C13 H13A 108.451 2.30 +3B6 C13 O14 C16 117.354 3.00 +3B6 O14 C16 C17 120.036 3.00 +3B6 O14 C16 C21 120.036 3.00 +3B6 C17 C16 C21 119.928 1.50 +3B6 C16 C17 C18 119.783 1.50 +3B6 C16 C17 H17 120.087 1.50 +3B6 C18 C17 H17 120.135 1.50 +3B6 C17 C18 C19 120.228 1.50 +3B6 C17 C18 H18 119.511 1.50 +3B6 C19 C18 H18 120.260 1.50 +3B6 C18 C19 C22 119.979 1.50 +3B6 C18 C19 C20 120.042 1.50 +3B6 C22 C19 C20 119.979 1.50 +3B6 C19 C22 N22 180.000 3.00 +3B6 C19 C20 C21 120.228 1.50 +3B6 C19 C20 H20 120.260 1.50 +3B6 C21 C20 H20 119.511 1.50 +3B6 C16 C21 C20 119.783 1.50 +3B6 C16 C21 H21 120.087 1.50 +3B6 C20 C21 H21 120.135 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -191,28 +237,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3B6 const_23 I7 C4 C5 C6 180.000 10.0 2 -3B6 const_42 C4 C5 C6 N9 180.000 10.0 2 -3B6 sp2_sp3_1 N9 C10 C11 O11 0.000 10.0 6 -3B6 sp3_sp3_1 C10 C11 O11 HO11 180.000 10.0 3 -3B6 sp3_sp3_4 C10 C11 C12 H12 180.000 10.0 3 -3B6 sp3_sp3_13 C10 C11 C13 O14 180.000 10.0 3 -3B6 sp3_sp3_22 C11 C13 O14 C16 180.000 10.0 3 -3B6 sp2_sp2_9 C17 C16 O14 C13 180.000 5.0 2 -3B6 const_sp2_sp2_3 O14 C16 C17 C18 180.000 5.0 2 -3B6 const_47 O14 C16 C21 C20 180.000 10.0 2 -3B6 const_sp2_sp2_5 C16 C17 C18 C19 0.000 5.0 2 -3B6 const_10 C17 C18 C19 C22 180.000 10.0 2 -3B6 const_28 C8 C3 C4 I7 0.000 10.0 2 -3B6 other_tor_3 N22 C22 C19 C18 90.000 10.0 1 -3B6 const_15 C22 C19 C20 C21 180.000 10.0 2 -3B6 const_17 C19 C20 C21 C16 0.000 10.0 2 -3B6 other_tor_1 N8 C8 C3 C4 90.000 10.0 1 -3B6 const_30 C1 C2 C3 C8 180.000 10.0 2 -3B6 const_33 C6 C1 C2 C3 0.000 10.0 2 -3B6 const_38 C2 C1 C6 N9 180.000 10.0 2 -3B6 sp2_sp2_1 C5 C6 N9 C10 180.000 5.0 2 -3B6 sp2_sp2_7 O10 C10 N9 C6 0.000 5.0 2 +3B6 const_0 I7 C4 C5 C6 180.000 0.0 1 +3B6 const_1 C4 C5 C6 N9 180.000 0.0 1 +3B6 sp2_sp3_1 N9 C10 C11 O11 0.000 20.0 6 +3B6 sp3_sp3_1 C10 C11 O11 HO11 180.000 10.0 3 +3B6 sp3_sp3_2 C10 C11 C12 H12 180.000 10.0 3 +3B6 sp3_sp3_3 C10 C11 C13 O14 180.000 10.0 3 +3B6 sp2_sp3_2 C11 C13 O14 C16 180.000 20.0 3 +3B6 sp2_sp2_1 C17 C16 O14 C13 180.000 5.0 2 +3B6 const_2 O14 C16 C17 C18 180.000 0.0 1 +3B6 const_3 O14 C16 C21 C20 180.000 0.0 1 +3B6 const_4 C16 C17 C18 C19 0.000 0.0 1 +3B6 const_5 C17 C18 C19 C22 180.000 0.0 1 +3B6 const_6 C8 C3 C4 I7 0.000 0.0 1 +3B6 const_7 C22 C19 C20 C21 180.000 0.0 1 +3B6 const_8 C19 C20 C21 C16 0.000 0.0 1 +3B6 const_9 C1 C2 C3 C8 180.000 0.0 1 +3B6 const_10 C6 C1 C2 C3 0.000 0.0 1 +3B6 const_11 C2 C1 C6 N9 180.000 0.0 1 +3B6 sp2_sp2_2 C5 C6 N9 C10 180.000 5.0 2 +3B6 sp2_sp2_3 O10 C10 N9 C6 0.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -221,63 +266,84 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -3B6 chir_1 C11 O11 C10 C13 positive +3B6 chir_1 C11 O11 C10 C13 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3B6 plan-1 C1 0.020 -3B6 plan-1 C2 0.020 -3B6 plan-1 C3 0.020 -3B6 plan-1 C4 0.020 -3B6 plan-1 C5 0.020 -3B6 plan-1 C6 0.020 -3B6 plan-1 C8 0.020 -3B6 plan-1 H1 0.020 -3B6 plan-1 H2 0.020 -3B6 plan-1 H5 0.020 -3B6 plan-1 I7 0.020 -3B6 plan-1 N9 0.020 -3B6 plan-2 C16 0.020 -3B6 plan-2 C17 0.020 -3B6 plan-2 C18 0.020 -3B6 plan-2 C19 0.020 -3B6 plan-2 C20 0.020 -3B6 plan-2 C21 0.020 -3B6 plan-2 C22 0.020 -3B6 plan-2 H17 0.020 -3B6 plan-2 H18 0.020 -3B6 plan-2 H20 0.020 -3B6 plan-2 H21 0.020 -3B6 plan-2 O14 0.020 -3B6 plan-3 C10 0.020 -3B6 plan-3 C6 0.020 -3B6 plan-3 HN9 0.020 -3B6 plan-3 N9 0.020 -3B6 plan-4 C10 0.020 -3B6 plan-4 C11 0.020 -3B6 plan-4 N9 0.020 -3B6 plan-4 O10 0.020 +3B6 plan-1 C1 0.020 +3B6 plan-1 C2 0.020 +3B6 plan-1 C3 0.020 +3B6 plan-1 C4 0.020 +3B6 plan-1 C5 0.020 +3B6 plan-1 C6 0.020 +3B6 plan-1 C8 0.020 +3B6 plan-1 H1 0.020 +3B6 plan-1 H2 0.020 +3B6 plan-1 H5 0.020 +3B6 plan-1 I7 0.020 +3B6 plan-1 N9 0.020 +3B6 plan-2 C16 0.020 +3B6 plan-2 C17 0.020 +3B6 plan-2 C18 0.020 +3B6 plan-2 C19 0.020 +3B6 plan-2 C20 0.020 +3B6 plan-2 C21 0.020 +3B6 plan-2 C22 0.020 +3B6 plan-2 H17 0.020 +3B6 plan-2 H18 0.020 +3B6 plan-2 H20 0.020 +3B6 plan-2 H21 0.020 +3B6 plan-2 O14 0.020 +3B6 plan-3 C10 0.020 +3B6 plan-3 C6 0.020 +3B6 plan-3 HN9 0.020 +3B6 plan-3 N9 0.020 +3B6 plan-4 C10 0.020 +3B6 plan-4 C11 0.020 +3B6 plan-4 N9 0.020 +3B6 plan-4 O10 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3B6 ring-1 C5 YES +3B6 ring-1 C4 YES +3B6 ring-1 C3 YES +3B6 ring-1 C2 YES +3B6 ring-1 C1 YES +3B6 ring-1 C6 YES +3B6 ring-2 C16 YES +3B6 ring-2 C17 YES +3B6 ring-2 C18 YES +3B6 ring-2 C19 YES +3B6 ring-2 C20 YES +3B6 ring-2 C21 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3B6 SMILES ACDLabs 10.04 N#Cc1ccc(cc1I)NC(=O)C(O)(COc2ccc(C#N)cc2)C -3B6 SMILES_CANONICAL CACTVS 3.341 C[C@](O)(COc1ccc(cc1)C#N)C(=O)Nc2ccc(C#N)c(I)c2 -3B6 SMILES CACTVS 3.341 C[C](O)(COc1ccc(cc1)C#N)C(=O)Nc2ccc(C#N)c(I)c2 -3B6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@](COc1ccc(cc1)C#N)(C(=O)Nc2ccc(c(c2)I)C#N)O -3B6 SMILES "OpenEye OEToolkits" 1.5.0 CC(COc1ccc(cc1)C#N)(C(=O)Nc2ccc(c(c2)I)C#N)O -3B6 InChI InChI 1.03 InChI=1S/C18H14IN3O3/c1-18(24,11-25-15-6-2-12(9-20)3-7-15)17(23)22-14-5-4-13(10-21)16(19)8-14/h2-8,24H,11H2,1H3,(H,22,23)/t18-/m0/s1 -3B6 InChIKey InChI 1.03 RXSZCFAPSDTELY-SFHVURJKSA-N +3B6 SMILES ACDLabs 10.04 "N#Cc1ccc(cc1I)NC(=O)C(O)(COc2ccc(C#N)cc2)C" +3B6 SMILES_CANONICAL CACTVS 3.341 "C[C@](O)(COc1ccc(cc1)C#N)C(=O)Nc2ccc(C#N)c(I)c2" +3B6 SMILES CACTVS 3.341 "C[C](O)(COc1ccc(cc1)C#N)C(=O)Nc2ccc(C#N)c(I)c2" +3B6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@](COc1ccc(cc1)C#N)(C(=O)Nc2ccc(c(c2)I)C#N)O" +3B6 SMILES "OpenEye OEToolkits" 1.5.0 "CC(COc1ccc(cc1)C#N)(C(=O)Nc2ccc(c(c2)I)C#N)O" +3B6 InChI InChI 1.03 "InChI=1S/C18H14IN3O3/c1-18(24,11-25-15-6-2-12(9-20)3-7-15)17(23)22-14-5-4-13(10-21)16(19)8-14/h2-8,24H,11H2,1H3,(H,22,23)/t18-/m0/s1" +3B6 InChIKey InChI 1.03 RXSZCFAPSDTELY-SFHVURJKSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3B6 acedrg 243 "dictionary generator" -3B6 acedrg_database 11 "data source" -3B6 rdkit 2017.03.2 "Chemoinformatics tool" -3B6 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3B6 acedrg 326 "dictionary generator" +3B6 acedrg_database 12 "data source" +3B6 rdkit 2023.03.3 "Chemoinformatics tool" +3B6 servalcat 0.4.120 'optimization tool' diff --git a/3/3BX.cif b/3/3BX.cif index ea0da05d4..6032536f1 100644 --- a/3/3BX.cif +++ b/3/3BX.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,158 +7,228 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3BX 3BX N-hydroxy-4-[(4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}phenoxy)methyl]tetrahydro-2H-pyran-4-carboxamide NON-POLYMER 63 33 . -# +3BX 3BX "N-hydroxy-4-[(4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}phenoxy)methyl]tetrahydro-2H-pyran-4-carboxamide" NON-POLYMER 63 33 . + data_comp_3BX -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3BX C1 C CR16 0 -25.516 37.299 11.249 -3BX C2 C CR16 0 -24.817 37.680 10.130 -3BX C3 C CR6 0 -23.426 37.803 10.162 -3BX C7 C CH2 0 -25.639 36.607 13.669 -3BX C9 C CH2 0 -25.899 38.736 14.816 -3BX C10 C CH2 0 -26.904 39.771 15.256 -3BX C12 C CH2 0 -28.545 38.122 15.505 -3BX C13 C CH2 0 -27.572 37.058 15.062 -3BX C14 C CSP 0 -22.691 38.201 8.992 -3BX C15 C CSP 0 -22.043 38.557 8.051 -3BX C16 C CR6 0 -21.318 39.034 6.905 -3BX C19 C CR6 0 -19.911 39.958 4.662 -3BX C20 C CR16 0 -21.266 39.655 4.567 -3BX C21 C CR16 0 -21.954 39.194 5.674 -3BX C24 C CT 0 -17.243 41.582 3.099 -3BX C30 C C 0 -15.756 41.254 2.804 -3BX C4 C CR16 0 -22.766 37.530 11.361 -3BX C17 C CR16 0 -19.962 39.356 6.990 -3BX C5 C CR16 0 -23.477 37.146 12.486 -3BX C18 C CR16 0 -19.264 39.823 5.891 -3BX C6 C CR6 0 -24.861 37.026 12.444 -3BX C25 C CH2 0 -17.833 42.437 1.959 -3BX C29 C CH2 0 -17.378 42.358 4.427 -3BX C26 C CH2 0 -17.322 43.858 1.988 -3BX C28 C CH2 0 -16.919 43.794 4.313 -3BX C23 C CH2 0 -17.963 40.226 3.189 -3BX N8 N NT 0 -26.579 37.625 14.148 -3BX N32 N NH1 0 -15.436 40.667 1.659 -3BX O31 O O 0 -14.862 41.523 3.615 -3BX O27 O O2 0 -17.582 44.471 3.248 -3BX O11 O O2 0 -27.884 39.218 16.126 -3BX O33 O OH1 0 -14.116 40.402 1.311 -3BX O22 O O2 0 -19.357 40.426 3.495 -3BX H1 H H 0 -26.455 37.222 11.206 -3BX H2 H H 0 -25.282 37.860 9.332 -3BX H3 H H 0 -25.010 36.390 14.392 -3BX H4 H H 0 -26.136 35.787 13.455 -3BX H5 H H 0 -25.252 39.150 14.204 -3BX H6 H H 0 -25.409 38.400 15.599 -3BX H7 H H 0 -26.438 40.496 15.718 -3BX H8 H H 0 -27.346 40.146 14.469 -3BX H9 H H 0 -29.182 37.733 16.137 -3BX H10 H H 0 -29.045 38.446 14.729 -3BX H11 H H 0 -28.063 36.335 14.611 -3BX H12 H H 0 -27.118 36.679 15.847 -3BX H13 H H 0 -21.713 39.756 3.744 -3BX H14 H H 0 -22.869 38.983 5.592 -3BX H15 H H 0 -21.829 37.606 11.406 -3BX H16 H H 0 -19.512 39.258 7.812 -3BX H17 H H 0 -23.016 36.965 13.288 -3BX H18 H H 0 -18.350 40.032 5.973 -3BX H19 H H 0 -17.615 42.026 1.098 -3BX H20 H H 0 -18.809 42.447 2.045 -3BX H21 H H 0 -16.859 41.898 5.121 -3BX H22 H H 0 -18.316 42.350 4.704 -3BX H23 H H 0 -17.764 44.380 1.282 -3BX H24 H H 0 -16.355 43.871 1.814 -3BX H25 H H 0 -15.949 43.827 4.161 -3BX H26 H H 0 -17.108 44.265 5.154 -3BX H27 H H 0 -17.533 39.665 3.868 -3BX H28 H H 0 -17.890 39.760 2.330 -3BX H30 H H 0 -16.036 40.406 1.079 -3BX H31 H H 0 -13.827 39.765 1.824 +3BX C1 C1 C CR16 0 -25.596 37.317 11.157 +3BX C2 C2 C CR16 0 -24.896 37.621 10.016 +3BX C3 C3 C CR6 0 -23.504 37.649 10.020 +3BX C7 C4 C CH2 0 -25.714 36.701 13.593 +3BX C9 C5 C CH2 0 -25.637 38.797 14.901 +3BX C10 C6 C CH2 0 -26.463 39.967 15.383 +3BX C12 C7 C CH2 0 -28.427 38.605 15.440 +3BX C13 C8 C CH2 0 -27.640 37.408 14.959 +3BX C14 C9 C CSP 0 -22.772 37.970 8.828 +3BX C15 C10 C CSP 0 -22.136 38.267 7.860 +3BX C16 C11 C CR6 0 -21.332 38.667 6.740 +3BX C19 C12 C CR6 0 -19.756 39.459 4.572 +3BX C20 C13 C CR16 0 -21.139 39.446 4.464 +3BX C21 C14 C CR16 0 -21.915 39.055 5.537 +3BX C24 C15 C CT 0 -17.257 41.566 3.160 +3BX C30 C16 C C 0 -15.735 41.508 2.837 +3BX C4 C17 C CR16 0 -22.836 37.367 11.208 +3BX C17 C18 C CR16 0 -19.945 38.690 6.838 +3BX C5 C19 C CR16 0 -23.541 37.062 12.357 +3BX C18 C20 C CR16 0 -19.161 39.080 5.773 +3BX C6 C21 C CR6 0 -24.932 37.034 12.346 +3BX C25 C22 C CH2 0 -18.043 42.372 2.094 +3BX C29 C23 C CH2 0 -17.522 42.196 4.554 +3BX C26 C24 C CH2 0 -17.843 43.873 2.188 +3BX C28 C25 C CH2 0 -17.365 43.706 4.608 +3BX C23 C26 C CH2 0 -17.713 40.075 3.155 +3BX N8 N1 N N30 0 -26.478 37.837 14.147 +3BX N32 N2 N NH1 0 -15.265 41.142 1.652 +3BX O31 O1 O O 0 -14.876 41.792 3.679 +3BX O27 O2 O O2 0 -18.067 44.350 3.528 +3BX O11 O3 O O2 0 -27.604 39.545 16.140 +3BX O33 O4 O OH1 0 -13.901 41.139 1.371 +3BX O22 O5 O O 0 -19.107 39.878 3.438 +3BX H1 H1 H H 0 -26.539 37.301 11.135 +3BX H2 H2 H H 0 -25.364 37.811 9.220 +3BX H3 H3 H H 0 -25.105 36.349 14.282 +3BX H4 H4 H H 0 -26.330 35.964 13.381 +3BX H5 H5 H H 0 -24.915 39.132 14.324 +3BX H6 H6 H H 0 -25.224 38.349 15.673 +3BX H7 H7 H H 0 -26.759 40.497 14.610 +3BX H8 H8 H H 0 -25.904 40.542 15.947 +3BX H9 H9 H H 0 -29.140 38.299 16.040 +3BX H10 H10 H H 0 -28.849 39.048 14.669 +3BX H11 H11 H H 0 -27.336 36.884 15.734 +3BX H12 H12 H H 0 -28.230 36.836 14.420 +3BX H13 H13 H H 0 -21.550 39.705 3.656 +3BX H14 H14 H H 0 -22.853 39.049 5.450 +3BX H15 H15 H H 0 -21.893 37.383 11.230 +3BX H16 H16 H H 0 -19.531 38.433 7.644 +3BX H17 H17 H H 0 -23.074 36.871 13.155 +3BX H18 H18 H H 0 -18.223 39.086 5.862 +3BX H19 H19 H H 0 -17.771 42.070 1.201 +3BX H20 H20 H H 0 -19.004 42.182 2.193 +3BX H21 H21 H H 0 -16.912 41.788 5.208 +3BX H22 H22 H H 0 -18.439 41.979 4.832 +3BX H23 H23 H H 0 -18.472 44.327 1.572 +3BX H24 H24 H H 0 -16.921 44.101 1.908 +3BX H25 H25 H H 0 -17.719 44.041 5.470 +3BX H26 H26 H H 0 -16.404 43.939 4.559 +3BX H27 H27 H H 0 -17.178 39.576 3.804 +3BX H28 H28 H H 0 -17.521 39.690 2.276 +3BX H30 H30 H H 0 -15.782 40.871 0.995 +3BX H31 H31 H H 0 -13.771 40.604 0.696 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3BX C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +3BX C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +3BX C3 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +3BX C7 C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +3BX C9 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +3BX C10 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +3BX C12 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +3BX C13 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +3BX C14 C(C[6a]C[6a]2)(CC[6a]) +3BX C15 C(C[6a]C[6a]2)(CC[6a]) +3BX C16 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +3BX C19 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +3BX C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +3BX C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +3BX C24 C[6](C[6]C[6]HH)2(CHHO)(CNO){1|O<2>,4|H<1>} +3BX C30 C(C[6]C[6]2C)(NHO)(O) +3BX C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +3BX C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +3BX C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +3BX C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +3BX C6 C[6a](C[6a]C[6a]H)2(CN[6]HH){1|C<3>,2|H<1>} +3BX C25 C[6](C[6]C[6]CC)(C[6]O[6]HH)(H)2{1|C<4>,2|H<1>} +3BX C29 C[6](C[6]C[6]CC)(C[6]O[6]HH)(H)2{1|C<4>,2|H<1>} +3BX C26 C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<3>,2|C<4>,2|H<1>} +3BX C28 C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<3>,2|C<4>,2|H<1>} +3BX C23 C(C[6]C[6]2C)(OC[6a])(H)2 +3BX N8 N[6](C[6]C[6]HH)2(CC[6a]HH){1|O<2>,4|H<1>} +3BX N32 N(CC[6]O)(OH)(H) +3BX O31 O(CC[6]N) +3BX O27 O[6](C[6]C[6]HH)2{1|C<4>,4|H<1>} +3BX O11 O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +3BX O33 O(NCH)(H) +3BX O22 O(C[6a]C[6a]2)(CC[6]HH) +3BX H1 H(C[6a]C[6a]2) +3BX H2 H(C[6a]C[6a]2) +3BX H3 H(CC[6a]N[6]H) +3BX H4 H(CC[6a]N[6]H) +3BX H5 H(C[6]C[6]N[6]H) +3BX H6 H(C[6]C[6]N[6]H) +3BX H7 H(C[6]C[6]O[6]H) +3BX H8 H(C[6]C[6]O[6]H) +3BX H9 H(C[6]C[6]O[6]H) +3BX H10 H(C[6]C[6]O[6]H) +3BX H11 H(C[6]C[6]N[6]H) +3BX H12 H(C[6]C[6]N[6]H) +3BX H13 H(C[6a]C[6a]2) +3BX H14 H(C[6a]C[6a]2) +3BX H15 H(C[6a]C[6a]2) +3BX H16 H(C[6a]C[6a]2) +3BX H17 H(C[6a]C[6a]2) +3BX H18 H(C[6a]C[6a]2) +3BX H19 H(C[6]C[6]2H) +3BX H20 H(C[6]C[6]2H) +3BX H21 H(C[6]C[6]2H) +3BX H22 H(C[6]C[6]2H) +3BX H23 H(C[6]C[6]O[6]H) +3BX H24 H(C[6]C[6]O[6]H) +3BX H25 H(C[6]C[6]O[6]H) +3BX H26 H(C[6]C[6]O[6]H) +3BX H27 H(CC[6]HO) +3BX H28 H(CC[6]HO) +3BX H30 H(NCO) +3BX H31 H(ON) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3BX N32 O33 SINGLE n 1.389 0.0110 1.389 0.0110 -3BX C30 N32 SINGLE n 1.320 0.0103 1.320 0.0103 -3BX C25 C26 SINGLE n 1.508 0.0100 1.508 0.0100 -3BX C26 O27 SINGLE n 1.423 0.0100 1.423 0.0100 -3BX C24 C25 SINGLE n 1.536 0.0100 1.536 0.0100 -3BX C28 O27 SINGLE n 1.423 0.0100 1.423 0.0100 -3BX C24 C30 SINGLE n 1.541 0.0100 1.541 0.0100 -3BX C30 O31 DOUBLE n 1.234 0.0100 1.234 0.0100 -3BX C24 C23 SINGLE n 1.532 0.0100 1.532 0.0100 -3BX C24 C29 SINGLE n 1.536 0.0100 1.536 0.0100 -3BX C23 O22 SINGLE n 1.432 0.0125 1.432 0.0125 -3BX C19 O22 SINGLE n 1.369 0.0100 1.369 0.0100 -3BX C29 C28 SINGLE n 1.508 0.0100 1.508 0.0100 -3BX C19 C20 DOUBLE y 1.386 0.0109 1.386 0.0109 -3BX C20 C21 SINGLE y 1.379 0.0100 1.379 0.0100 -3BX C19 C18 SINGLE y 1.386 0.0109 1.386 0.0109 -3BX C16 C21 DOUBLE y 1.393 0.0100 1.393 0.0100 -3BX C17 C18 DOUBLE y 1.379 0.0100 1.379 0.0100 -3BX C16 C17 SINGLE y 1.393 0.0100 1.393 0.0100 -3BX C15 C16 SINGLE n 1.437 0.0100 1.437 0.0100 -3BX C14 C15 TRIPLE n 1.196 0.0181 1.196 0.0181 -3BX C3 C14 SINGLE n 1.437 0.0100 1.437 0.0100 -3BX C2 C3 SINGLE y 1.393 0.0105 1.393 0.0105 -3BX C1 C2 DOUBLE y 1.369 0.0100 1.369 0.0100 -3BX C3 C4 DOUBLE y 1.393 0.0105 1.393 0.0105 -3BX C1 C6 SINGLE y 1.385 0.0100 1.385 0.0100 -3BX C4 C5 SINGLE y 1.383 0.0100 1.383 0.0100 -3BX C5 C6 DOUBLE y 1.385 0.0100 1.385 0.0100 -3BX C7 C6 SINGLE n 1.509 0.0100 1.509 0.0100 -3BX C7 N8 SINGLE n 1.462 0.0104 1.462 0.0104 -3BX C9 N8 SINGLE n 1.459 0.0100 1.459 0.0100 -3BX C13 N8 SINGLE n 1.459 0.0100 1.459 0.0100 -3BX C9 C10 SINGLE n 1.506 0.0100 1.506 0.0100 -3BX C10 O11 SINGLE n 1.420 0.0100 1.420 0.0100 -3BX C12 C13 SINGLE n 1.506 0.0100 1.506 0.0100 -3BX C12 O11 SINGLE n 1.420 0.0100 1.420 0.0100 -3BX C1 H1 SINGLE n 1.082 0.0130 0.943 0.0173 -3BX C2 H2 SINGLE n 1.082 0.0130 0.941 0.0168 -3BX C7 H3 SINGLE n 1.089 0.0100 0.982 0.0103 -3BX C7 H4 SINGLE n 1.089 0.0100 0.982 0.0103 -3BX C9 H5 SINGLE n 1.089 0.0100 0.983 0.0103 -3BX C9 H6 SINGLE n 1.089 0.0100 0.983 0.0103 -3BX C10 H7 SINGLE n 1.089 0.0100 0.978 0.0127 -3BX C10 H8 SINGLE n 1.089 0.0100 0.978 0.0127 -3BX C12 H9 SINGLE n 1.089 0.0100 0.978 0.0127 -3BX C12 H10 SINGLE n 1.089 0.0100 0.978 0.0127 -3BX C13 H11 SINGLE n 1.089 0.0100 0.983 0.0103 -3BX C13 H12 SINGLE n 1.089 0.0100 0.983 0.0103 -3BX C20 H13 SINGLE n 1.082 0.0130 0.942 0.0129 -3BX C21 H14 SINGLE n 1.082 0.0130 0.942 0.0184 -3BX C4 H15 SINGLE n 1.082 0.0130 0.941 0.0168 -3BX C17 H16 SINGLE n 1.082 0.0130 0.942 0.0184 -3BX C5 H17 SINGLE n 1.082 0.0130 0.943 0.0173 -3BX C18 H18 SINGLE n 1.082 0.0130 0.942 0.0129 -3BX C25 H19 SINGLE n 1.089 0.0100 0.981 0.0170 -3BX C25 H20 SINGLE n 1.089 0.0100 0.981 0.0170 -3BX C29 H21 SINGLE n 1.089 0.0100 0.981 0.0170 -3BX C29 H22 SINGLE n 1.089 0.0100 0.981 0.0170 -3BX C26 H23 SINGLE n 1.089 0.0100 0.983 0.0138 -3BX C26 H24 SINGLE n 1.089 0.0100 0.983 0.0138 -3BX C28 H25 SINGLE n 1.089 0.0100 0.983 0.0138 -3BX C28 H26 SINGLE n 1.089 0.0100 0.983 0.0138 -3BX C23 H27 SINGLE n 1.089 0.0100 0.980 0.0100 -3BX C23 H28 SINGLE n 1.089 0.0100 0.980 0.0100 -3BX N32 H30 SINGLE n 1.016 0.0100 0.875 0.0200 -3BX O33 H31 SINGLE n 0.970 0.0120 0.867 0.0200 +3BX N32 O33 SINGLE n 1.389 0.0140 1.389 0.0140 +3BX C30 N32 SINGLE n 1.318 0.0100 1.318 0.0100 +3BX C25 C26 SINGLE n 1.508 0.0137 1.508 0.0137 +3BX C26 O27 SINGLE n 1.422 0.0170 1.422 0.0170 +3BX C24 C25 SINGLE n 1.538 0.0100 1.538 0.0100 +3BX C28 O27 SINGLE n 1.422 0.0170 1.422 0.0170 +3BX C24 C30 SINGLE n 1.541 0.0100 1.541 0.0100 +3BX C30 O31 DOUBLE n 1.229 0.0152 1.229 0.0152 +3BX C24 C23 SINGLE n 1.544 0.0107 1.544 0.0107 +3BX C24 C29 SINGLE n 1.538 0.0100 1.538 0.0100 +3BX C23 O22 SINGLE n 1.428 0.0104 1.428 0.0104 +3BX C19 O22 SINGLE n 1.365 0.0100 1.365 0.0100 +3BX C29 C28 SINGLE n 1.508 0.0137 1.508 0.0137 +3BX C19 C20 DOUBLE y 1.385 0.0121 1.385 0.0121 +3BX C20 C21 SINGLE y 1.380 0.0100 1.380 0.0100 +3BX C19 C18 SINGLE y 1.385 0.0121 1.385 0.0121 +3BX C16 C21 DOUBLE y 1.393 0.0100 1.393 0.0100 +3BX C17 C18 DOUBLE y 1.380 0.0100 1.380 0.0100 +3BX C16 C17 SINGLE y 1.393 0.0100 1.393 0.0100 +3BX C15 C16 SINGLE n 1.436 0.0111 1.436 0.0111 +3BX C14 C15 TRIPLE n 1.196 0.0158 1.196 0.0158 +3BX C3 C14 SINGLE n 1.436 0.0111 1.436 0.0111 +3BX C2 C3 SINGLE y 1.393 0.0121 1.393 0.0121 +3BX C1 C2 DOUBLE y 1.372 0.0100 1.372 0.0100 +3BX C3 C4 DOUBLE y 1.393 0.0121 1.393 0.0121 +3BX C1 C6 SINGLE y 1.390 0.0115 1.390 0.0115 +3BX C4 C5 SINGLE y 1.382 0.0100 1.382 0.0100 +3BX C5 C6 DOUBLE y 1.390 0.0115 1.390 0.0115 +3BX C7 C6 SINGLE n 1.506 0.0100 1.506 0.0100 +3BX C7 N8 SINGLE n 1.464 0.0100 1.464 0.0100 +3BX C9 N8 SINGLE n 1.460 0.0124 1.460 0.0124 +3BX C13 N8 SINGLE n 1.460 0.0124 1.460 0.0124 +3BX C9 C10 SINGLE n 1.506 0.0113 1.506 0.0113 +3BX C10 O11 SINGLE n 1.420 0.0130 1.420 0.0130 +3BX C12 C13 SINGLE n 1.506 0.0113 1.506 0.0113 +3BX C12 O11 SINGLE n 1.420 0.0130 1.420 0.0130 +3BX C1 H1 SINGLE n 1.085 0.0150 0.944 0.0143 +3BX C2 H2 SINGLE n 1.085 0.0150 0.943 0.0163 +3BX C7 H3 SINGLE n 1.092 0.0100 0.982 0.0141 +3BX C7 H4 SINGLE n 1.092 0.0100 0.982 0.0141 +3BX C9 H5 SINGLE n 1.092 0.0100 0.982 0.0103 +3BX C9 H6 SINGLE n 1.092 0.0100 0.982 0.0103 +3BX C10 H7 SINGLE n 1.092 0.0100 0.981 0.0188 +3BX C10 H8 SINGLE n 1.092 0.0100 0.981 0.0188 +3BX C12 H9 SINGLE n 1.092 0.0100 0.981 0.0188 +3BX C12 H10 SINGLE n 1.092 0.0100 0.981 0.0188 +3BX C13 H11 SINGLE n 1.092 0.0100 0.982 0.0103 +3BX C13 H12 SINGLE n 1.092 0.0100 0.982 0.0103 +3BX C20 H13 SINGLE n 1.085 0.0150 0.943 0.0166 +3BX C21 H14 SINGLE n 1.085 0.0150 0.942 0.0182 +3BX C4 H15 SINGLE n 1.085 0.0150 0.943 0.0163 +3BX C17 H16 SINGLE n 1.085 0.0150 0.942 0.0182 +3BX C5 H17 SINGLE n 1.085 0.0150 0.944 0.0143 +3BX C18 H18 SINGLE n 1.085 0.0150 0.943 0.0166 +3BX C25 H19 SINGLE n 1.092 0.0100 0.983 0.0200 +3BX C25 H20 SINGLE n 1.092 0.0100 0.983 0.0200 +3BX C29 H21 SINGLE n 1.092 0.0100 0.983 0.0200 +3BX C29 H22 SINGLE n 1.092 0.0100 0.983 0.0200 +3BX C26 H23 SINGLE n 1.092 0.0100 0.990 0.0100 +3BX C26 H24 SINGLE n 1.092 0.0100 0.990 0.0100 +3BX C28 H25 SINGLE n 1.092 0.0100 0.990 0.0100 +3BX C28 H26 SINGLE n 1.092 0.0100 0.990 0.0100 +3BX C23 H27 SINGLE n 1.092 0.0100 0.978 0.0123 +3BX C23 H28 SINGLE n 1.092 0.0100 0.978 0.0123 +3BX N32 H30 SINGLE n 1.013 0.0120 0.878 0.0200 +3BX O33 H31 SINGLE n 0.972 0.0180 0.871 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -167,123 +236,124 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3BX C2 C1 C6 120.713 1.50 -3BX C2 C1 H1 119.623 1.50 -3BX C6 C1 H1 119.664 1.50 -3BX C3 C2 C1 120.740 1.50 -3BX C3 C2 H2 119.678 1.50 -3BX C1 C2 H2 119.576 1.50 -3BX C14 C3 C2 120.744 1.50 -3BX C14 C3 C4 120.744 1.50 -3BX C2 C3 C4 118.512 1.50 -3BX C6 C7 N8 113.287 1.50 -3BX C6 C7 H3 109.108 1.50 -3BX C6 C7 H4 109.108 1.50 -3BX N8 C7 H3 108.958 1.50 -3BX N8 C7 H4 108.958 1.50 -3BX H3 C7 H4 107.841 1.50 -3BX N8 C9 C10 109.992 1.50 -3BX N8 C9 H5 109.660 1.50 -3BX N8 C9 H6 109.660 1.50 -3BX C10 C9 H5 109.668 1.50 -3BX C10 C9 H6 109.668 1.50 -3BX H5 C9 H6 108.316 1.50 -3BX C9 C10 O11 111.652 1.50 -3BX C9 C10 H7 109.301 1.50 -3BX C9 C10 H8 109.301 1.50 -3BX O11 C10 H7 109.195 1.50 -3BX O11 C10 H8 109.195 1.50 -3BX H7 C10 H8 108.175 1.50 -3BX C13 C12 O11 111.652 1.50 -3BX C13 C12 H9 109.301 1.50 -3BX C13 C12 H10 109.301 1.50 -3BX O11 C12 H9 109.195 1.50 -3BX O11 C12 H10 109.195 1.50 -3BX H9 C12 H10 108.175 1.50 -3BX N8 C13 C12 109.992 1.50 -3BX N8 C13 H11 109.660 1.50 -3BX N8 C13 H12 109.660 1.50 -3BX C12 C13 H11 109.668 1.50 -3BX C12 C13 H12 109.668 1.50 -3BX H11 C13 H12 108.316 1.50 -3BX C15 C14 C3 177.489 1.61 -3BX C16 C15 C14 177.489 1.61 -3BX C21 C16 C17 118.414 1.50 -3BX C21 C16 C15 120.793 1.50 -3BX C17 C16 C15 120.793 1.50 -3BX O22 C19 C20 120.101 3.00 -3BX O22 C19 C18 120.101 3.00 -3BX C20 C19 C18 119.799 1.50 -3BX C19 C20 C21 119.666 1.50 -3BX C19 C20 H13 120.149 1.50 -3BX C21 C20 H13 120.186 1.50 -3BX C20 C21 C16 121.228 1.50 -3BX C20 C21 H14 119.206 1.50 -3BX C16 C21 H14 119.566 1.50 -3BX C25 C24 C30 108.582 2.07 -3BX C25 C24 C23 111.163 2.25 -3BX C25 C24 C29 109.969 1.50 -3BX C30 C24 C23 107.744 2.73 -3BX C30 C24 C29 108.582 2.07 -3BX C23 C24 C29 111.163 2.25 -3BX N32 C30 C24 116.758 2.43 -3BX N32 C30 O31 121.895 1.94 -3BX C24 C30 O31 121.347 1.50 -3BX C3 C4 C5 120.740 1.50 -3BX C3 C4 H15 119.678 1.50 -3BX C5 C4 H15 119.576 1.50 -3BX C18 C17 C16 121.228 1.50 -3BX C18 C17 H16 119.206 1.50 -3BX C16 C17 H16 119.566 1.50 -3BX C4 C5 C6 120.713 1.50 -3BX C4 C5 H17 119.623 1.50 -3BX C6 C5 H17 119.664 1.50 -3BX C19 C18 C17 119.666 1.50 -3BX C19 C18 H18 120.149 1.50 -3BX C17 C18 H18 120.186 1.50 -3BX C1 C6 C5 118.604 1.50 -3BX C1 C6 C7 120.694 1.50 -3BX C5 C6 C7 120.694 1.50 -3BX C26 C25 C24 111.124 1.57 -3BX C26 C25 H19 109.564 1.50 -3BX C26 C25 H20 109.564 1.50 -3BX C24 C25 H19 108.596 1.50 -3BX C24 C25 H20 108.596 1.50 -3BX H19 C25 H20 108.019 1.50 -3BX C24 C29 C28 111.124 1.57 -3BX C24 C29 H21 108.596 1.50 -3BX C24 C29 H22 108.596 1.50 -3BX C28 C29 H21 109.564 1.50 -3BX C28 C29 H22 109.564 1.50 -3BX H21 C29 H22 108.019 1.50 -3BX C25 C26 O27 110.817 1.50 -3BX C25 C26 H23 109.639 1.50 -3BX C25 C26 H24 109.639 1.50 -3BX O27 C26 H23 109.025 1.50 -3BX O27 C26 H24 109.025 1.50 -3BX H23 C26 H24 108.090 1.50 -3BX O27 C28 C29 110.817 1.50 -3BX O27 C28 H25 109.025 1.50 -3BX O27 C28 H26 109.025 1.50 -3BX C29 C28 H25 109.639 1.50 -3BX C29 C28 H26 109.639 1.50 -3BX H25 C28 H26 108.090 1.50 -3BX C24 C23 O22 108.299 2.21 -3BX C24 C23 H27 109.810 1.50 -3BX C24 C23 H28 109.810 1.50 -3BX O22 C23 H27 109.760 1.50 -3BX O22 C23 H28 109.760 1.50 -3BX H27 C23 H28 108.230 1.50 -3BX C7 N8 C9 111.554 1.50 -3BX C7 N8 C13 111.554 1.50 -3BX C9 N8 C13 108.505 1.50 -3BX O33 N32 C30 121.711 1.50 -3BX O33 N32 H30 117.320 3.00 -3BX C30 N32 H30 120.969 2.33 -3BX C26 O27 C28 110.807 1.50 -3BX C10 O11 C12 109.829 1.50 -3BX N32 O33 H31 107.689 3.00 -3BX C23 O22 C19 117.195 1.50 +3BX C2 C1 C6 120.598 1.50 +3BX C2 C1 H1 119.682 1.50 +3BX C6 C1 H1 119.720 1.50 +3BX C3 C2 C1 120.725 1.50 +3BX C3 C2 H2 119.680 1.50 +3BX C1 C2 H2 119.591 1.50 +3BX C14 C3 C2 120.682 1.50 +3BX C14 C3 C4 120.682 1.50 +3BX C2 C3 C4 118.636 1.50 +3BX C6 C7 N8 113.381 1.82 +3BX C6 C7 H3 109.210 1.50 +3BX C6 C7 H4 109.210 1.50 +3BX N8 C7 H3 108.907 1.50 +3BX N8 C7 H4 108.907 1.50 +3BX H3 C7 H4 107.874 3.00 +3BX N8 C9 C10 110.216 1.50 +3BX N8 C9 H5 109.607 1.50 +3BX N8 C9 H6 109.607 1.50 +3BX C10 C9 H5 109.683 1.50 +3BX C10 C9 H6 109.683 1.50 +3BX H5 C9 H6 108.330 1.71 +3BX C9 C10 O11 111.608 1.50 +3BX C9 C10 H7 109.319 1.50 +3BX C9 C10 H8 109.319 1.50 +3BX O11 C10 H7 109.192 1.50 +3BX O11 C10 H8 109.192 1.50 +3BX H7 C10 H8 108.237 1.54 +3BX C13 C12 O11 111.608 1.50 +3BX C13 C12 H9 109.319 1.50 +3BX C13 C12 H10 109.319 1.50 +3BX O11 C12 H9 109.192 1.50 +3BX O11 C12 H10 109.192 1.50 +3BX H9 C12 H10 108.237 1.54 +3BX N8 C13 C12 110.216 1.50 +3BX N8 C13 H11 109.607 1.50 +3BX N8 C13 H12 109.607 1.50 +3BX C12 C13 H11 109.683 1.50 +3BX C12 C13 H12 109.683 1.50 +3BX H11 C13 H12 108.330 1.71 +3BX C15 C14 C3 180.000 3.00 +3BX C16 C15 C14 180.000 3.00 +3BX C21 C16 C17 118.530 1.50 +3BX C21 C16 C15 120.735 1.50 +3BX C17 C16 C15 120.735 1.50 +3BX O22 C19 C20 120.075 3.00 +3BX O22 C19 C18 120.075 3.00 +3BX C20 C19 C18 119.850 1.50 +3BX C19 C20 C21 119.710 1.50 +3BX C19 C20 H13 120.121 1.50 +3BX C21 C20 H13 120.169 1.50 +3BX C20 C21 C16 121.100 1.50 +3BX C20 C21 H14 119.270 1.50 +3BX C16 C21 H14 119.631 1.50 +3BX C25 C24 C30 108.787 3.00 +3BX C25 C24 C23 109.065 1.50 +3BX C25 C24 C29 109.930 1.50 +3BX C30 C24 C23 107.990 3.00 +3BX C30 C24 C29 108.787 3.00 +3BX C23 C24 C29 109.065 1.50 +3BX N32 C30 C24 116.258 3.00 +3BX N32 C30 O31 122.078 3.00 +3BX C24 C30 O31 121.664 1.50 +3BX C3 C4 C5 120.725 1.50 +3BX C3 C4 H15 119.680 1.50 +3BX C5 C4 H15 119.591 1.50 +3BX C18 C17 C16 121.100 1.50 +3BX C18 C17 H16 119.270 1.50 +3BX C16 C17 H16 119.631 1.50 +3BX C4 C5 C6 120.598 1.50 +3BX C4 C5 H17 119.682 1.50 +3BX C6 C5 H17 119.720 1.50 +3BX C19 C18 C17 119.710 1.50 +3BX C19 C18 H18 120.121 1.50 +3BX C17 C18 H18 120.169 1.50 +3BX C1 C6 C5 118.727 1.50 +3BX C1 C6 C7 120.634 1.61 +3BX C5 C6 C7 120.634 1.61 +3BX C26 C25 C24 113.644 2.14 +3BX C26 C25 H19 109.166 1.50 +3BX C26 C25 H20 109.166 1.50 +3BX C24 C25 H19 108.670 1.50 +3BX C24 C25 H20 108.670 1.50 +3BX H19 C25 H20 108.004 1.50 +3BX C24 C29 C28 113.644 2.14 +3BX C24 C29 H21 108.670 1.50 +3BX C24 C29 H22 108.670 1.50 +3BX C28 C29 H21 109.166 1.50 +3BX C28 C29 H22 109.166 1.50 +3BX H21 C29 H22 108.004 1.50 +3BX C25 C26 O27 110.876 1.61 +3BX C25 C26 H23 109.347 1.50 +3BX C25 C26 H24 109.347 1.50 +3BX O27 C26 H23 109.151 1.50 +3BX O27 C26 H24 109.151 1.50 +3BX H23 C26 H24 108.107 1.50 +3BX O27 C28 C29 110.876 1.61 +3BX O27 C28 H25 109.151 1.50 +3BX O27 C28 H26 109.151 1.50 +3BX C29 C28 H25 109.347 1.50 +3BX C29 C28 H26 109.347 1.50 +3BX H25 C28 H26 108.107 1.50 +3BX C24 C23 O22 108.229 3.00 +3BX C24 C23 H27 109.895 1.50 +3BX C24 C23 H28 109.895 1.50 +3BX O22 C23 H27 109.862 1.50 +3BX O22 C23 H28 109.862 1.50 +3BX H27 C23 H28 108.245 1.50 +3BX C7 N8 C9 111.036 1.86 +3BX C7 N8 C13 111.036 1.86 +3BX C9 N8 C13 108.878 1.50 +3BX O33 N32 C30 121.490 1.50 +3BX O33 N32 H30 117.573 3.00 +3BX C30 N32 H30 120.937 3.00 +3BX C26 O27 C28 110.721 3.00 +3BX C10 O11 C12 109.840 1.50 +3BX N32 O33 H31 106.967 3.00 +3BX C23 O22 C19 117.715 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -294,40 +364,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3BX const_21 C6 C1 C2 C3 0.000 10.0 2 -3BX const_46 C2 C1 C6 C7 180.000 10.0 2 -3BX const_sp2_sp2_3 C15 C16 C21 C20 180.000 5.0 2 -3BX const_43 C15 C16 C17 C18 180.000 10.0 2 -3BX const_11 O22 C19 C20 C21 180.000 10.0 2 -3BX const_14 C17 C18 C19 O22 180.000 10.0 2 -3BX sp2_sp2_5 C20 C19 O22 C23 180.000 5.0 2 -3BX const_sp2_sp2_5 C19 C20 C21 C16 0.000 5.0 2 -3BX sp2_sp3_4 N32 C30 C24 C23 120.000 10.0 6 -3BX sp3_sp3_34 C30 C24 C25 C26 180.000 10.0 3 -3BX sp3_sp3_73 C30 C24 C29 C28 60.000 10.0 3 -3BX sp3_sp3_61 O22 C23 C24 C30 180.000 10.0 3 -3BX sp2_sp2_3 O31 C30 N32 O33 0.000 5.0 2 -3BX const_33 C3 C4 C5 C6 0.000 10.0 2 -3BX const_17 C16 C17 C18 C19 0.000 10.0 2 -3BX const_38 C4 C5 C6 C7 180.000 10.0 2 -3BX const_26 C1 C2 C3 C14 180.000 10.0 2 -3BX sp3_sp3_37 C24 C25 C26 O27 -60.000 10.0 3 -3BX sp3_sp3_52 O27 C28 C29 C24 60.000 10.0 3 -3BX sp3_sp3_46 C25 C26 O27 C28 60.000 10.0 3 -3BX sp3_sp3_49 C29 C28 O27 C26 -60.000 10.0 3 -3BX sp3_sp3_79 C24 C23 O22 C19 180.000 10.0 3 -3BX const_31 C14 C3 C4 C5 180.000 10.0 2 -3BX other_tor_4 C15 C14 C3 C2 90.000 10.0 1 -3BX sp2_sp3_10 C1 C6 C7 N8 -90.000 10.0 6 -3BX sp3_sp3_83 C6 C7 N8 C9 -60.000 10.0 3 -3BX sp3_sp3_2 C10 C9 N8 C7 180.000 10.0 3 -3BX sp3_sp3_88 O11 C10 C9 N8 180.000 10.0 3 -3BX sp3_sp3_25 C9 C10 O11 C12 60.000 10.0 3 -3BX sp3_sp3_22 C13 C12 O11 C10 -60.000 10.0 3 -3BX sp3_sp3_13 O11 C12 C13 N8 60.000 10.0 3 -3BX sp3_sp3_8 C12 C13 N8 C7 60.000 10.0 3 -3BX other_tor_3 C3 C14 C15 C16 180.000 10.0 1 -3BX other_tor_1 C14 C15 C16 C21 90.000 10.0 1 +3BX const_0 C6 C1 C2 C3 0.000 0.0 1 +3BX const_1 C2 C1 C6 C7 180.000 0.0 1 +3BX const_2 C15 C16 C21 C20 180.000 0.0 1 +3BX const_3 C15 C16 C17 C18 180.000 0.0 1 +3BX const_4 O22 C19 C20 C21 180.000 0.0 1 +3BX const_5 C17 C18 C19 O22 180.000 0.0 1 +3BX sp2_sp2_1 C20 C19 O22 C23 180.000 5.0 2 +3BX const_6 C19 C20 C21 C16 0.000 0.0 1 +3BX sp2_sp3_1 N32 C30 C24 C23 120.000 20.0 6 +3BX sp3_sp3_1 C30 C24 C25 C26 180.000 10.0 3 +3BX sp3_sp3_2 C30 C24 C29 C28 60.000 10.0 3 +3BX sp3_sp3_3 O22 C23 C24 C30 180.000 10.0 3 +3BX sp2_sp2_2 O31 C30 N32 O33 0.000 5.0 2 +3BX const_7 C3 C4 C5 C6 0.000 0.0 1 +3BX const_8 C16 C17 C18 C19 0.000 0.0 1 +3BX const_9 C4 C5 C6 C7 180.000 0.0 1 +3BX const_10 C1 C2 C3 C14 180.000 0.0 1 +3BX sp3_sp3_4 C24 C25 C26 O27 -60.000 10.0 3 +3BX sp3_sp3_5 O27 C28 C29 C24 60.000 10.0 3 +3BX sp3_sp3_6 C25 C26 O27 C28 60.000 10.0 3 +3BX sp3_sp3_7 C29 C28 O27 C26 -60.000 10.0 3 +3BX sp2_sp3_2 C24 C23 O22 C19 180.000 20.0 3 +3BX const_11 C14 C3 C4 C5 180.000 0.0 1 +3BX sp2_sp3_3 C1 C6 C7 N8 -90.000 20.0 6 +3BX sp3_sp3_8 C6 C7 N8 C9 -60.000 10.0 3 +3BX sp3_sp3_9 C10 C9 N8 C7 180.000 10.0 3 +3BX sp3_sp3_10 O11 C10 C9 N8 180.000 10.0 3 +3BX sp3_sp3_11 C9 C10 O11 C12 60.000 10.0 3 +3BX sp3_sp3_12 C13 C12 O11 C10 -60.000 10.0 3 +3BX sp3_sp3_13 O11 C12 C13 N8 60.000 10.0 3 +3BX sp3_sp3_14 C12 C13 N8 C7 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -336,64 +404,97 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -3BX chir_1 C24 C30 C23 C25 both -3BX chir_2 N8 C9 C13 C7 both +3BX chir_1 C24 C30 C23 C25 both +3BX chir_2 N8 C9 C13 C7 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3BX plan-1 C1 0.020 -3BX plan-1 C14 0.020 -3BX plan-1 C2 0.020 -3BX plan-1 C3 0.020 -3BX plan-1 C4 0.020 -3BX plan-1 C5 0.020 -3BX plan-1 C6 0.020 -3BX plan-1 C7 0.020 -3BX plan-1 H1 0.020 -3BX plan-1 H15 0.020 -3BX plan-1 H17 0.020 -3BX plan-1 H2 0.020 -3BX plan-2 C15 0.020 -3BX plan-2 C16 0.020 -3BX plan-2 C17 0.020 -3BX plan-2 C18 0.020 -3BX plan-2 C19 0.020 -3BX plan-2 C20 0.020 -3BX plan-2 C21 0.020 -3BX plan-2 H13 0.020 -3BX plan-2 H14 0.020 -3BX plan-2 H16 0.020 -3BX plan-2 H18 0.020 -3BX plan-2 O22 0.020 -3BX plan-3 C24 0.020 -3BX plan-3 C30 0.020 -3BX plan-3 N32 0.020 -3BX plan-3 O31 0.020 -3BX plan-4 C30 0.020 -3BX plan-4 H30 0.020 -3BX plan-4 N32 0.020 -3BX plan-4 O33 0.020 +3BX plan-1 C1 0.020 +3BX plan-1 C14 0.020 +3BX plan-1 C2 0.020 +3BX plan-1 C3 0.020 +3BX plan-1 C4 0.020 +3BX plan-1 C5 0.020 +3BX plan-1 C6 0.020 +3BX plan-1 C7 0.020 +3BX plan-1 H1 0.020 +3BX plan-1 H15 0.020 +3BX plan-1 H17 0.020 +3BX plan-1 H2 0.020 +3BX plan-2 C15 0.020 +3BX plan-2 C16 0.020 +3BX plan-2 C17 0.020 +3BX plan-2 C18 0.020 +3BX plan-2 C19 0.020 +3BX plan-2 C20 0.020 +3BX plan-2 C21 0.020 +3BX plan-2 H13 0.020 +3BX plan-2 H14 0.020 +3BX plan-2 H16 0.020 +3BX plan-2 H18 0.020 +3BX plan-2 O22 0.020 +3BX plan-3 C24 0.020 +3BX plan-3 C30 0.020 +3BX plan-3 N32 0.020 +3BX plan-3 O31 0.020 +3BX plan-4 C30 0.020 +3BX plan-4 H30 0.020 +3BX plan-4 N32 0.020 +3BX plan-4 O33 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3BX ring-1 C1 YES +3BX ring-1 C2 YES +3BX ring-1 C3 YES +3BX ring-1 C4 YES +3BX ring-1 C5 YES +3BX ring-1 C6 YES +3BX ring-2 C16 YES +3BX ring-2 C19 YES +3BX ring-2 C20 YES +3BX ring-2 C21 YES +3BX ring-2 C17 YES +3BX ring-2 C18 YES +3BX ring-3 C24 NO +3BX ring-3 C25 NO +3BX ring-3 C29 NO +3BX ring-3 C26 NO +3BX ring-3 C28 NO +3BX ring-3 O27 NO +3BX ring-4 C9 NO +3BX ring-4 C10 NO +3BX ring-4 C12 NO +3BX ring-4 C13 NO +3BX ring-4 N8 NO +3BX ring-4 O11 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3BX SMILES ACDLabs 12.01 O=C(NO)C1(CCOCC1)COc4ccc(C#Cc2ccc(cc2)CN3CCOCC3)cc4 -3BX InChI InChI 1.03 InChI=1S/C26H30N2O5/c29-25(27-30)26(11-15-31-16-12-26)20-33-24-9-7-22(8-10-24)2-1-21-3-5-23(6-4-21)19-28-13-17-32-18-14-28/h3-10,30H,11-20H2,(H,27,29) -3BX InChIKey InChI 1.03 RGQLOHCHGMQBNF-UHFFFAOYSA-N -3BX SMILES_CANONICAL CACTVS 3.385 ONC(=O)C1(CCOCC1)COc2ccc(cc2)C#Cc3ccc(CN4CCOCC4)cc3 -3BX SMILES CACTVS 3.385 ONC(=O)C1(CCOCC1)COc2ccc(cc2)C#Cc3ccc(CN4CCOCC4)cc3 -3BX SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cc(ccc1CN2CCOCC2)C#Cc3ccc(cc3)OCC4(CCOCC4)C(=O)NO -3BX SMILES "OpenEye OEToolkits" 1.9.2 c1cc(ccc1CN2CCOCC2)C#Cc3ccc(cc3)OCC4(CCOCC4)C(=O)NO +3BX SMILES ACDLabs 12.01 "O=C(NO)C1(CCOCC1)COc4ccc(C#Cc2ccc(cc2)CN3CCOCC3)cc4" +3BX InChI InChI 1.03 "InChI=1S/C26H30N2O5/c29-25(27-30)26(11-15-31-16-12-26)20-33-24-9-7-22(8-10-24)2-1-21-3-5-23(6-4-21)19-28-13-17-32-18-14-28/h3-10,30H,11-20H2,(H,27,29)" +3BX InChIKey InChI 1.03 RGQLOHCHGMQBNF-UHFFFAOYSA-N +3BX SMILES_CANONICAL CACTVS 3.385 "ONC(=O)C1(CCOCC1)COc2ccc(cc2)C#Cc3ccc(CN4CCOCC4)cc3" +3BX SMILES CACTVS 3.385 "ONC(=O)C1(CCOCC1)COc2ccc(cc2)C#Cc3ccc(CN4CCOCC4)cc3" +3BX SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CN2CCOCC2)C#Cc3ccc(cc3)OCC4(CCOCC4)C(=O)NO" +3BX SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CN2CCOCC2)C#Cc3ccc(cc3)OCC4(CCOCC4)C(=O)NO" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3BX acedrg 243 "dictionary generator" -3BX acedrg_database 11 "data source" -3BX rdkit 2017.03.2 "Chemoinformatics tool" -3BX refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3BX acedrg 326 "dictionary generator" +3BX acedrg_database 12 "data source" +3BX rdkit 2023.03.3 "Chemoinformatics tool" +3BX servalcat 0.4.120 'optimization tool' diff --git a/3/3CF.cif b/3/3CF.cif index 4872c5017..374cbb70e 100644 --- a/3/3CF.cif +++ b/3/3CF.cif @@ -20,65 +20,94 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3CF C C C C 0 64.841 10.774 29.468 -3CF N N N NT3 1 64.797 8.467 30.339 -3CF OXT OXT O OC -1 63.960 11.495 28.958 -3CF C1 C1 C CSP 0 65.777 15.132 33.011 -3CF N1 N1 N NSP 0 66.485 16.035 33.065 -3CF CA CA C CH1 0 64.421 9.875 30.637 -3CF CB CB C CH2 0 65.061 10.332 31.951 -3CF CG CG C CR6 0 64.554 11.653 32.476 -3CF CZ CZ C CR16 0 63.603 14.105 33.452 -3CF CD1 CD1 C CR16 0 65.376 12.776 32.507 -3CF CD2 CD2 C CR16 0 63.250 11.781 32.941 -3CF CE1 CE1 C CR6 0 64.907 13.994 32.991 -3CF CE2 CE2 C CR16 0 62.780 12.995 33.424 -3CF O O O O 0 66.033 10.722 29.107 -3CF H HN H H 0 64.529 7.926 31.021 -3CF H2 HNA H H 0 65.701 8.403 30.243 -3CF H3 H1 H H 0 64.393 8.197 29.568 -3CF HA HA H H 0 63.436 9.925 30.731 -3CF HB HB H H 0 66.030 10.393 31.817 -3CF HBA HBA H H 0 64.898 9.643 32.629 -3CF HZ HZ H H 0 63.279 14.925 33.781 -3CF HD1 HD1 H H 0 66.263 12.705 32.195 -3CF HD2 HD2 H H 0 62.677 11.031 32.928 -3CF HE2 HE2 H H 0 61.897 13.062 33.734 +3CF C C C C 0 -2.820 -1.549 1.236 +3CF N N N NT3 1 -2.278 0.736 0.481 +3CF OXT OXT O OC -1 -3.142 -1.161 2.384 +3CF C1 C1 C CSP 0 2.728 2.727 -0.510 +3CF N1 N1 N NSP 0 3.141 3.782 -0.363 +3CF CA CA C CH1 0 -1.836 -0.688 0.425 +3CF CB CB C CH2 0 -0.398 -0.875 0.931 +3CF CG CG C CR6 0 0.692 -0.354 -0.001 +3CF CZ CZ C CR16 0 2.698 0.597 -1.713 +3CF CD1 CD1 C CR16 0 1.217 0.925 0.152 +3CF CD2 CD2 C CR16 0 1.197 -1.146 -1.029 +3CF CE1 CE1 C CR6 0 2.209 1.396 -0.695 +3CF CE2 CE2 C CR16 0 2.186 -0.674 -1.874 +3CF O O O O 0 -3.235 -2.593 0.684 +3CF H H H H 0 -1.742 1.265 -0.017 +3CF H2 H2 H H 0 -2.281 1.037 1.331 +3CF H3 H3 H H 0 -3.116 0.803 0.154 +3CF HA HA H H 0 -1.871 -0.983 -0.524 +3CF HB HB H H 0 -0.247 -1.835 1.086 +3CF HBA HBA H H 0 -0.316 -0.424 1.801 +3CF HZ HZ H H 0 3.372 0.914 -2.291 +3CF HD1 HD1 H H 0 0.886 1.476 0.845 +3CF HD2 HD2 H H 0 0.856 -2.018 -1.151 +3CF HE2 HE2 H H 0 2.512 -1.223 -2.561 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3CF C C(CCHN)(O)2 +3CF N N(CCCH)(H)3 +3CF OXT O(CCO) +3CF C1 C(C[6a]C[6a]2)(N) +3CF N1 N(CC[6a]) +3CF CA C(CC[6a]HH)(NH3)(COO)(H) +3CF CB C(C[6a]C[6a]2)(CCHN)(H)2 +3CF CG C[6a](C[6a]C[6a]H)2(CCHH){1|C<2>,1|C<3>,1|H<1>} +3CF CZ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +3CF CD1 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +3CF CD2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +3CF CE1 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|H<1>} +3CF CE2 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|C<4>} +3CF O O(CCO) +3CF H H(NCHH) +3CF H2 H(NCHH) +3CF H3 H(NCHH) +3CF HA H(CCCN) +3CF HB H(CC[6a]CH) +3CF HBA H(CC[6a]CH) +3CF HZ H(C[6a]C[6a]2) +3CF HD1 H(C[6a]C[6a]2) +3CF HD2 H(C[6a]C[6a]2) +3CF HE2 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3CF C O DOUBLE n 1.247 0.0187 1.247 0.0187 -3CF C OXT SINGLE n 1.247 0.0187 1.247 0.0187 -3CF C CA SINGLE n 1.533 0.0100 1.533 0.0100 -3CF N CA SINGLE n 1.487 0.0100 1.487 0.0100 -3CF C1 N1 TRIPLE n 1.149 0.0200 1.149 0.0200 -3CF C1 CE1 SINGLE n 1.433 0.0140 1.433 0.0140 -3CF CA CB SINGLE n 1.531 0.0100 1.531 0.0100 -3CF CB CG SINGLE n 1.508 0.0100 1.508 0.0100 -3CF CG CD1 DOUBLE y 1.388 0.0100 1.388 0.0100 -3CF CG CD2 SINGLE y 1.385 0.0110 1.385 0.0110 -3CF CZ CE1 DOUBLE y 1.384 0.0119 1.384 0.0119 -3CF CZ CE2 SINGLE y 1.377 0.0109 1.377 0.0109 -3CF CD1 CE1 SINGLE y 1.389 0.0100 1.389 0.0100 -3CF CD2 CE2 DOUBLE y 1.383 0.0105 1.383 0.0105 -3CF N H SINGLE n 1.036 0.0160 0.911 0.0200 -3CF N H2 SINGLE n 1.036 0.0160 0.911 0.0200 -3CF N H3 SINGLE n 1.036 0.0160 0.911 0.0200 -3CF CA HA SINGLE n 1.089 0.0100 0.991 0.0200 -3CF CB HB SINGLE n 1.089 0.0100 0.980 0.0164 -3CF CB HBA SINGLE n 1.089 0.0100 0.980 0.0164 -3CF CZ HZ SINGLE n 1.082 0.0130 0.941 0.0168 -3CF CD1 HD1 SINGLE n 1.082 0.0130 0.944 0.0123 -3CF CD2 HD2 SINGLE n 1.082 0.0130 0.944 0.0174 -3CF CE2 HE2 SINGLE n 1.082 0.0130 0.938 0.0101 +3CF C O DOUBLE n 1.251 0.0183 1.251 0.0183 +3CF C OXT SINGLE n 1.251 0.0183 1.251 0.0183 +3CF C CA SINGLE n 1.531 0.0171 1.531 0.0171 +3CF N CA SINGLE n 1.489 0.0100 1.489 0.0100 +3CF C1 N1 TRIPLE n 1.143 0.0104 1.143 0.0104 +3CF C1 CE1 SINGLE n 1.440 0.0100 1.440 0.0100 +3CF CA CB SINGLE n 1.532 0.0100 1.532 0.0100 +3CF CB CG SINGLE n 1.523 0.0100 1.523 0.0100 +3CF CG CD1 DOUBLE y 1.389 0.0185 1.389 0.0185 +3CF CG CD2 SINGLE y 1.390 0.0116 1.390 0.0116 +3CF CZ CE1 DOUBLE y 1.384 0.0100 1.384 0.0100 +3CF CZ CE2 SINGLE y 1.380 0.0112 1.380 0.0112 +3CF CD1 CE1 SINGLE y 1.388 0.0100 1.388 0.0100 +3CF CD2 CE2 DOUBLE y 1.383 0.0130 1.383 0.0130 +3CF N H SINGLE n 1.018 0.0520 0.902 0.0102 +3CF N H2 SINGLE n 1.018 0.0520 0.902 0.0102 +3CF N H3 SINGLE n 1.018 0.0520 0.902 0.0102 +3CF CA HA SINGLE n 1.092 0.0100 0.994 0.0200 +3CF CB HB SINGLE n 1.092 0.0100 0.983 0.0163 +3CF CB HBA SINGLE n 1.092 0.0100 0.983 0.0163 +3CF CZ HZ SINGLE n 1.085 0.0150 0.943 0.0163 +3CF CD1 HD1 SINGLE n 1.085 0.0150 0.945 0.0132 +3CF CD2 HD2 SINGLE n 1.085 0.0150 0.944 0.0143 +3CF CE2 HE2 SINGLE n 1.085 0.0150 0.938 0.0100 loop_ _chem_comp_angle.comp_id @@ -87,46 +116,46 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3CF O C OXT 125.543 1.50 -3CF O C CA 117.229 2.13 -3CF OXT C CA 117.229 2.13 -3CF CA N H 109.646 1.54 -3CF CA N H2 109.646 1.54 -3CF CA N H3 109.646 1.54 -3CF H N H2 109.028 2.41 -3CF H N H3 109.028 2.41 -3CF H2 N H3 109.028 2.41 -3CF N1 C1 CE1 177.968 1.50 -3CF C CA N 109.448 1.50 -3CF C CA CB 111.331 2.53 -3CF C CA HA 108.450 1.50 -3CF N CA CB 110.494 1.50 -3CF N CA HA 108.601 1.50 -3CF CB CA HA 108.690 1.50 -3CF CA CB CG 114.745 1.55 -3CF CA CB HB 108.434 1.50 -3CF CA CB HBA 108.434 1.50 -3CF CG CB HB 108.862 1.50 -3CF CG CB HBA 108.862 1.50 -3CF HB CB HBA 107.782 1.50 -3CF CB CG CD1 120.855 1.50 -3CF CB CG CD2 121.014 1.50 -3CF CD1 CG CD2 118.131 1.50 -3CF CE1 CZ CE2 119.272 1.50 -3CF CE1 CZ HZ 120.604 1.50 -3CF CE2 CZ HZ 120.124 1.50 -3CF CG CD1 CE1 121.281 1.50 -3CF CG CD1 HD1 118.938 1.50 -3CF CE1 CD1 HD1 119.781 1.50 -3CF CG CD2 CE2 120.580 1.50 -3CF CG CD2 HD2 119.612 1.50 -3CF CE2 CD2 HD2 119.807 1.50 -3CF C1 CE1 CZ 119.953 1.50 -3CF C1 CE1 CD1 119.493 1.50 -3CF CZ CE1 CD1 120.554 1.50 -3CF CZ CE2 CD2 120.184 1.50 -3CF CZ CE2 HE2 119.907 1.50 -3CF CD2 CE2 HE2 119.907 1.50 +3CF O C OXT 125.562 1.50 +3CF O C CA 117.219 3.00 +3CF OXT C CA 117.219 3.00 +3CF CA N H 109.791 3.00 +3CF CA N H2 109.791 3.00 +3CF CA N H3 109.791 3.00 +3CF H N H2 109.032 3.00 +3CF H N H3 109.032 3.00 +3CF H2 N H3 109.032 3.00 +3CF N1 C1 CE1 180.000 3.00 +3CF C CA N 109.085 1.50 +3CF C CA CB 111.980 3.00 +3CF C CA HA 108.746 1.50 +3CF N CA CB 109.965 3.00 +3CF N CA HA 108.547 1.50 +3CF CB CA HA 108.686 1.50 +3CF CA CB CG 114.693 2.05 +3CF CA CB HB 108.494 1.50 +3CF CA CB HBA 108.494 1.50 +3CF CG CB HB 108.859 1.50 +3CF CG CB HBA 108.859 1.50 +3CF HB CB HBA 107.843 2.16 +3CF CB CG CD1 120.988 1.50 +3CF CB CG CD2 120.914 1.50 +3CF CD1 CG CD2 118.098 1.50 +3CF CE1 CZ CE2 119.159 1.50 +3CF CE1 CZ HZ 120.635 1.50 +3CF CE2 CZ HZ 120.206 1.50 +3CF CG CD1 CE1 121.129 1.50 +3CF CG CD1 HD1 118.952 1.50 +3CF CE1 CD1 HD1 119.919 1.50 +3CF CG CD2 CE2 120.719 1.50 +3CF CG CD2 HD2 119.541 1.50 +3CF CE2 CD2 HD2 119.740 1.50 +3CF C1 CE1 CZ 119.924 1.50 +3CF C1 CE1 CD1 119.448 1.50 +3CF CZ CE1 CD1 120.628 1.50 +3CF CZ CE2 CD2 120.268 1.50 +3CF CZ CE2 HE2 119.866 1.50 +3CF CD2 CE2 HE2 119.866 1.50 loop_ _chem_comp_tor.comp_id @@ -138,17 +167,16 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3CF sp2_sp3_1 O C CA N 0.000 10.0 6 -3CF const_17 CG CD2 CE2 CZ 0.000 10.0 2 -3CF sp3_sp3_1 C CA N H 180.000 10.0 3 -3CF other_tor_1 N1 C1 CE1 CZ 90.000 10.0 1 -3CF sp3_sp3_10 C CA CB CG 180.000 10.0 3 -3CF sp2_sp3_8 CD1 CG CB CA -90.000 10.0 6 -3CF const_22 CE2 CD2 CG CB 180.000 10.0 2 -3CF const_sp2_sp2_2 CE1 CD1 CG CB 180.000 5.0 2 -3CF const_11 C1 CE1 CZ CE2 180.000 10.0 2 -3CF const_13 CD2 CE2 CZ CE1 0.000 10.0 2 -3CF const_sp2_sp2_6 CG CD1 CE1 C1 180.000 5.0 2 +3CF chi1 N CA CB CG -60.000 10.0 3 +3CF chi2 CA CB CG CD1 90.000 20.0 6 +3CF const_0 CB CG CD1 CE1 0.000 0.0 1 +3CF const_1 CD1 CE1 CZ CE2 0.000 0.0 1 +3CF const_2 CE1 CZ CE2 CD2 0.000 0.0 1 +3CF const_3 CG CD1 CE1 CZ 0.000 0.0 1 +3CF const_4 CZ CE2 CD2 CG 0.000 0.0 1 +3CF sp3_sp3_1 C CA N H 180.000 10.0 3 +3CF const_5 CE2 CD2 CG CD1 0.000 0.0 1 +3CF sp2_sp3_1 O C CA N 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -182,26 +210,38 @@ _chem_comp_plane_atom.dist_esd 3CF plan-2 O 0.020 3CF plan-2 OXT 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3CF ring-1 CG YES +3CF ring-1 CZ YES +3CF ring-1 CD1 YES +3CF ring-1 CD2 YES +3CF ring-1 CE1 YES +3CF ring-1 CE2 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3CF SMILES ACDLabs 12.01 O=C(O)C(N)Cc1cccc(C#N)c1 -3CF SMILES_CANONICAL CACTVS 3.370 N[C@@H](Cc1cccc(c1)C#N)C(O)=O -3CF SMILES CACTVS 3.370 N[CH](Cc1cccc(c1)C#N)C(O)=O -3CF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 c1cc(cc(c1)C#N)C[C@@H](C(=O)O)N -3CF SMILES "OpenEye OEToolkits" 1.7.0 c1cc(cc(c1)C#N)CC(C(=O)O)N -3CF InChI InChI 1.03 InChI=1S/C10H10N2O2/c11-6-8-3-1-2-7(4-8)5-9(12)10(13)14/h1-4,9H,5,12H2,(H,13,14)/t9-/m0/s1 +3CF SMILES ACDLabs 12.01 "O=C(O)C(N)Cc1cccc(C#N)c1" +3CF SMILES_CANONICAL CACTVS 3.370 "N[C@@H](Cc1cccc(c1)C#N)C(O)=O" +3CF SMILES CACTVS 3.370 "N[CH](Cc1cccc(c1)C#N)C(O)=O" +3CF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)C#N)C[C@@H](C(=O)O)N" +3CF SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)C#N)CC(C(=O)O)N" +3CF InChI InChI 1.03 "InChI=1S/C10H10N2O2/c11-6-8-3-1-2-7(4-8)5-9(12)10(13)14/h1-4,9H,5,12H2,(H,13,14)/t9-/m0/s1" 3CF InChIKey InChI 1.03 ZHUOMTMPTNZOJE-VIFPVBQESA-N loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3CF acedrg 243 "dictionary generator" -3CF acedrg_database 11 "data source" -3CF rdkit 2017.03.2 "Chemoinformatics tool" -3CF refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3CF acedrg 326 "dictionary generator" +3CF acedrg_database 12 "data source" +3CF rdkit 2023.03.3 "Chemoinformatics tool" +3CF servalcat 0.4.120 'optimization tool' diff --git a/3/3CQ.cif b/3/3CQ.cif index 68efcc5a8..667ecb723 100644 --- a/3/3CQ.cif +++ b/3/3CQ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,190 +7,275 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3CQ 3CQ "2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-(3-{4-[3-(dimethylamino)prop-1-yn-1-yl]-2-fluorophenoxy}propyl)-1,3-thiazole-4-carboxylic acid" NON-POLYMER 78 47 . -# +3CQ 3CQ "2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-(3-{4-[3-(dimethylamino)prop-1-yn-1-yl]-2-fluorophenoxy}propyl)-1,3-thiazole-4-carboxylic acid" NON-POLYMER 78 47 . + data_comp_3CQ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3CQ N42 N NRD5 0 -17.364 1.025 2.247 -3CQ C43 C CR5 0 -17.004 2.374 2.194 -3CQ C44 C C 0 -16.811 3.043 0.892 -3CQ O45 O O 0 -15.702 3.005 0.400 -3CQ O46 O OC -1 -17.773 3.591 0.393 -3CQ C1 C CSP 0 -17.514 12.614 6.241 -3CQ C2 C CSP 0 -17.564 13.735 6.686 -3CQ C3 C CR16 0 -25.790 0.670 11.436 -3CQ C4 C CR16 0 -24.799 1.258 12.227 -3CQ C5 C CR16 0 -21.643 -3.984 4.646 -3CQ C6 C CR16 0 -18.014 10.218 6.541 -3CQ C7 C CR16 0 -21.633 -3.218 5.815 -3CQ C8 C CR16 0 -20.687 -3.762 3.673 -3CQ C9 C CR16 0 -25.500 0.142 10.200 -3CQ C10 C CR6 0 -17.828 8.909 6.143 -3CQ C11 C CR16 0 -23.495 1.322 11.781 -3CQ C12 C CR16 0 -16.331 9.584 4.409 -3CQ C13 C CR6 0 -17.344 11.236 5.857 -3CQ C14 C CR6 0 -20.675 -2.231 6.014 -3CQ C15 C CR66 0 -19.703 -2.779 3.838 -3CQ C16 C CR66 0 -19.683 -1.994 5.010 -3CQ C17 C CR56 0 -24.179 0.201 9.736 -3CQ C18 C CR6 0 -16.992 8.557 5.080 -3CQ C19 C CR56 0 -23.196 0.791 10.534 -3CQ C22 C CR5 0 -22.380 -0.057 8.397 -3CQ C23 C C 0 -20.732 -1.459 7.297 -3CQ C24 C CH2 0 -18.676 -2.566 2.754 -3CQ C25 C CH2 0 -18.630 -0.931 5.203 -3CQ C26 C CH2 0 -17.438 -1.877 3.285 -3CQ C20 C CR5 0 -16.846 3.007 3.388 -3CQ C21 C CR5 0 -17.489 0.609 3.544 -3CQ C27 C CH3 0 -15.541 15.769 5.828 -3CQ C28 C CH3 0 -17.768 16.485 5.282 -3CQ C29 C CH2 0 -17.432 15.071 7.282 -3CQ C30 C CH2 0 -16.484 4.416 3.692 -3CQ C31 C CH2 0 -17.618 5.397 3.435 -3CQ C32 C CH2 0 -17.158 6.837 3.405 -3CQ C33 C CR16 0 -16.506 10.900 4.792 -3CQ N34 N NRD5 0 -23.670 -0.272 8.519 -3CQ N36 N NH1 0 -21.583 -0.395 7.335 -3CQ N35 N NR6 0 -17.830 -0.654 4.001 -3CQ N37 N NT 0 -16.869 16.076 6.363 -3CQ O38 O O 0 -20.029 -1.784 8.251 -3CQ O39 O O2 0 -16.865 7.234 4.751 -3CQ S40 S S2 0 -21.743 0.717 9.731 -3CQ S41 S S2 0 -17.157 1.887 4.583 -3CQ F47 F F 0 -18.472 7.916 6.798 -3CQ H2 H H 0 -26.673 0.635 11.755 -3CQ H3 H H 0 -25.024 1.613 13.070 -3CQ H4 H H 0 -22.298 -4.650 4.522 -3CQ H5 H H 0 -18.582 10.429 7.260 -3CQ H6 H H 0 -22.283 -3.371 6.474 -3CQ H7 H H 0 -20.694 -4.281 2.882 -3CQ H8 H H 0 -26.173 -0.252 9.675 -3CQ H9 H H 0 -22.826 1.717 12.311 -3CQ H10 H H 0 -15.762 9.375 3.688 -3CQ H11 H H 0 -19.068 -2.024 2.040 -3CQ H12 H H 0 -18.426 -3.432 2.371 -3CQ H13 H H 0 -18.028 -1.207 5.923 -3CQ H14 H H 0 -19.068 -0.104 5.485 -3CQ H15 H H 0 -16.837 -1.653 2.544 -3CQ H16 H H 0 -16.961 -2.475 3.898 -3CQ H17 H H 0 -14.983 15.392 6.536 -3CQ H18 H H 0 -15.128 16.589 5.492 -3CQ H19 H H 0 -15.619 15.123 5.098 -3CQ H20 H H 0 -18.638 16.726 5.654 -3CQ H21 H H 0 -17.878 15.749 4.650 -3CQ H22 H H 0 -17.389 17.257 4.818 -3CQ H23 H H 0 -16.853 15.016 8.074 -3CQ H24 H H 0 -18.317 15.379 7.580 -3CQ H25 H H 0 -15.717 4.668 3.147 -3CQ H26 H H 0 -16.217 4.480 4.627 -3CQ H27 H H 0 -18.285 5.298 4.133 -3CQ H28 H H 0 -18.032 5.185 2.583 -3CQ H29 H H 0 -17.862 7.407 3.032 -3CQ H30 H H 0 -16.358 6.935 2.849 -3CQ H31 H H 0 -16.050 11.580 4.326 -3CQ H32 H H 0 -21.633 0.123 6.633 +3CQ N42 N42 N N20 0 -16.549 0.927 2.624 +3CQ C43 C43 C CR5 0 -16.155 2.271 2.579 +3CQ C44 C44 C C 0 -15.168 2.668 1.520 +3CQ O45 O45 O O 0 -14.742 1.755 0.765 +3CQ O46 O46 O OC -1 -14.818 3.870 1.421 +3CQ C1 C1 C CSP 0 -17.344 12.608 6.551 +3CQ C2 C2 C CSP 0 -17.281 13.706 7.000 +3CQ C3 C3 C CR16 0 -25.842 1.283 11.584 +3CQ C4 C4 C CR16 0 -24.704 1.597 12.325 +3CQ C5 C5 C CR16 0 -21.654 -4.151 4.391 +3CQ C6 C6 C CR16 0 -17.962 10.218 6.705 +3CQ C7 C7 C CR16 0 -21.784 -3.338 5.507 +3CQ C8 C8 C CR16 0 -20.669 -3.892 3.459 +3CQ C9 C9 C CR16 0 -25.751 0.634 10.374 +3CQ C10 C10 C CR6 0 -18.009 8.979 6.134 +3CQ C11 C11 C CR16 0 -23.448 1.266 11.866 +3CQ C12 C12 C CR16 0 -16.988 9.775 4.143 +3CQ C13 C13 C CR6 0 -17.412 11.280 5.984 +3CQ C14 C14 C CR6 0 -20.972 -2.219 5.698 +3CQ C15 C15 C CR66 0 -19.793 -2.818 3.618 +3CQ C16 C16 C CR66 0 -19.900 -1.994 4.745 +3CQ C17 C17 C CR56 0 -24.489 0.291 9.893 +3CQ C18 C18 C CR6 0 -17.532 8.706 4.851 +3CQ C19 C19 C CR56 0 -23.352 0.611 10.644 +3CQ C22 C22 C CR5 0 -22.966 -0.533 8.528 +3CQ C23 C23 C C 0 -21.192 -1.443 6.973 +3CQ C24 C24 C CH2 0 -18.735 -2.560 2.581 +3CQ C25 C25 C CH2 0 -18.975 -0.811 4.908 +3CQ C26 C26 C CH2 0 -17.548 -1.792 3.125 +3CQ C20 C20 C CR5 0 -16.750 3.053 3.559 +3CQ C21 C21 C CR5 0 -17.433 0.654 3.580 +3CQ C27 C27 C CH3 0 -15.179 15.945 6.340 +3CQ C28 C28 C CH3 0 -17.447 16.422 5.442 +3CQ C29 C29 C CH2 0 -17.201 15.069 7.543 +3CQ C30 C30 C CH2 0 -16.638 4.513 3.893 +3CQ C31 C31 C CH2 0 -17.603 5.402 3.108 +3CQ C32 C32 C CH2 0 -17.252 6.873 3.138 +3CQ C33 C33 C CR16 0 -16.931 11.034 4.703 +3CQ N34 N34 N N20 0 -24.242 -0.364 8.692 +3CQ N36 N36 N NH1 0 -22.490 -1.177 7.389 +3CQ N35 N35 N NH0 0 -17.963 -0.577 3.841 +3CQ N37 N37 N N30 0 -16.628 16.096 6.641 +3CQ O38 O38 O O 0 -20.242 -0.971 7.591 +3CQ O39 O39 O O 0 -17.651 7.411 4.418 +3CQ S40 S40 S S2 0 -21.929 0.066 9.805 +3CQ S41 S41 S S2 0 -17.796 2.070 4.500 +3CQ F47 F47 F F 0 -18.540 7.956 6.834 +3CQ H2 H2 H H 0 -26.689 1.519 11.917 +3CQ H3 H3 H H 0 -24.796 2.041 13.150 +3CQ H4 H4 H H 0 -22.237 -4.884 4.269 +3CQ H5 H5 H H 0 -18.295 10.359 7.575 +3CQ H6 H6 H H 0 -22.463 -3.527 6.128 +3CQ H7 H7 H H 0 -20.582 -4.453 2.701 +3CQ H8 H8 H H 0 -26.521 0.424 9.876 +3CQ H9 H9 H H 0 -22.679 1.477 12.364 +3CQ H10 H10 H H 0 -16.657 9.642 3.284 +3CQ H11 H11 H H 0 -18.421 -3.414 2.212 +3CQ H12 H12 H H 0 -19.129 -2.056 1.836 +3CQ H13 H13 H H 0 -19.527 -0.011 4.999 +3CQ H14 H14 H H 0 -18.477 -0.918 5.741 +3CQ H15 H15 H H 0 -16.956 -1.556 2.384 +3CQ H16 H16 H H 0 -17.044 -2.368 3.737 +3CQ H17 H17 H H 0 -15.041 15.175 5.756 +3CQ H18 H18 H H 0 -14.681 15.813 7.170 +3CQ H19 H19 H H 0 -14.847 16.750 5.897 +3CQ H20 H20 H H 0 -18.372 16.586 5.709 +3CQ H21 H21 H H 0 -17.423 15.675 4.813 +3CQ H22 H22 H H 0 -17.095 17.222 5.007 +3CQ H23 H23 H H 0 -18.102 15.357 7.802 +3CQ H24 H24 H H 0 -16.664 15.048 8.364 +3CQ H25 H25 H H 0 -16.810 4.629 4.846 +3CQ H26 H26 H H 0 -15.721 4.802 3.724 +3CQ H27 H27 H H 0 -17.618 5.104 2.180 +3CQ H28 H28 H H 0 -18.499 5.287 3.473 +3CQ H29 H29 H H 0 -17.731 7.342 2.419 +3CQ H30 H30 H H 0 -16.287 7.012 3.003 +3CQ H31 H31 H H 0 -16.558 11.740 4.205 +3CQ H32 H32 H H 0 -23.125 -1.398 6.864 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3CQ N42 N[5a](C[5a]S[5a]N[6])(C[5a]C[5a]C){3|C<4>} +3CQ C43 C[5a](C[5a]S[5a]C)(N[5a]C[5a])(COO){1|N<3>} +3CQ C44 C(C[5a]C[5a]N[5a])(O)2 +3CQ O45 O(CC[5a]O) +3CQ O46 O(CC[5a]O) +3CQ C1 C(C[6a]C[6a]2)(CC) +3CQ C2 C(CC[6a])(CHHN) +3CQ C3 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +3CQ C4 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<2>} +3CQ C5 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(H){1|C<4>,2|C<3>} +3CQ C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<3>,1|H<1>,1|O<2>} +3CQ C7 C[6a](C[6a]C[6,6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +3CQ C8 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(H){1|C<3>,2|C<4>,3|H<1>} +3CQ C9 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|S<2>,2|C<3>} +3CQ C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(F){1|C<2>,1|C<3>,1|H<1>} +3CQ C11 C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +3CQ C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|F<1>} +3CQ C13 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|F<1>,1|H<1>} +3CQ C14 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(CNO){1|C<3>,1|C<4>,1|N<3>,3|H<1>} +3CQ C15 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(C[6]C[6]HH){1|N<3>,2|C<3>,5|H<1>} +3CQ C16 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]C)(C[6]N[6]HH){1|C<4>,2|C<3>,4|H<1>} +3CQ C17 C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>} +3CQ C18 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +3CQ C19 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>} +3CQ C22 C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>} +3CQ C23 C(C[6a]C[6,6a]C[6a])(NC[5a]H)(O) +3CQ C24 C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(H)2{1|C<4>,1|H<1>,3|C<3>} +3CQ C25 C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5a]C[6])(H)2{1|C<4>,1|N<2>,1|S<2>,2|H<1>,3|C<3>} +3CQ C26 C[6](C[6]C[6,6a]HH)(N[6]C[5a]C[6])(H)2{1|N<2>,1|S<2>,2|C<3>,2|H<1>} +3CQ C20 C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCHH){1|N<3>} +3CQ C21 C[5a](N[5a]C[5a])(S[5a]C[5a])(N[6]C[6]2){2|C<3>,2|C<4>,4|H<1>} +3CQ C27 C(NCC)(H)3 +3CQ C28 C(NCC)(H)3 +3CQ C29 C(NCC)(CC)(H)2 +3CQ C30 C(C[5a]C[5a]S[5a])(CCHH)(H)2 +3CQ C31 C(CC[5a]HH)(CHHO)(H)2 +3CQ C32 C(OC[6a])(CCHH)(H)2 +3CQ C33 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +3CQ N34 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>} +3CQ N36 N(C[5a]N[5a]S[5a])(CC[6a]O)(H) +3CQ N35 N[6](C[5a]N[5a]S[5a])(C[6]C[6,6a]HH)(C[6]C[6]HH){2|H<1>,4|C<3>} +3CQ N37 N(CCHH)(CH3)2 +3CQ O38 O(CC[6a]N) +3CQ O39 O(C[6a]C[6a]2)(CCHH) +3CQ S40 S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>} +3CQ S41 S[5a](C[5a]N[5a]N[6])(C[5a]C[5a]C){1|C<3>,2|C<4>} +3CQ F47 F(C[6a]C[6a]2) +3CQ H2 H(C[6a]C[6a]2) +3CQ H3 H(C[6a]C[6a]2) +3CQ H4 H(C[6a]C[6a]2) +3CQ H5 H(C[6a]C[6a]2) +3CQ H6 H(C[6a]C[6a]2) +3CQ H7 H(C[6a]C[6,6a]C[6a]) +3CQ H8 H(C[6a]C[5a,6a]C[6a]) +3CQ H9 H(C[6a]C[5a,6a]C[6a]) +3CQ H10 H(C[6a]C[6a]2) +3CQ H11 H(C[6]C[6,6a]C[6]H) +3CQ H12 H(C[6]C[6,6a]C[6]H) +3CQ H13 H(C[6]C[6,6a]N[6]H) +3CQ H14 H(C[6]C[6,6a]N[6]H) +3CQ H15 H(C[6]C[6]N[6]H) +3CQ H16 H(C[6]C[6]N[6]H) +3CQ H17 H(CHHN) +3CQ H18 H(CHHN) +3CQ H19 H(CHHN) +3CQ H20 H(CHHN) +3CQ H21 H(CHHN) +3CQ H22 H(CHHN) +3CQ H23 H(CCHN) +3CQ H24 H(CCHN) +3CQ H25 H(CC[5a]CH) +3CQ H26 H(CC[5a]CH) +3CQ H27 H(CCCH) +3CQ H28 H(CCCH) +3CQ H29 H(CCHO) +3CQ H30 H(CCHO) +3CQ H31 H(C[6a]C[6a]2) +3CQ H32 H(NC[5a]C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3CQ C44 O45 DOUBLE n 1.214 0.0200 1.214 0.0200 -3CQ C44 O46 SINGLE n 1.214 0.0200 1.214 0.0200 -3CQ C43 C44 SINGLE n 1.476 0.0200 1.476 0.0200 -3CQ N42 C43 SINGLE y 1.390 0.0100 1.390 0.0100 -3CQ N42 C21 DOUBLE y 1.354 0.0165 1.354 0.0165 -3CQ C24 C26 SINGLE n 1.513 0.0107 1.513 0.0107 -3CQ C15 C24 SINGLE n 1.506 0.0100 1.506 0.0100 -3CQ C43 C20 DOUBLE y 1.358 0.0100 1.358 0.0100 -3CQ C31 C32 SINGLE n 1.512 0.0100 1.512 0.0100 -3CQ C30 C31 SINGLE n 1.520 0.0169 1.520 0.0169 -3CQ C26 N35 SINGLE n 1.469 0.0100 1.469 0.0100 -3CQ C32 O39 SINGLE n 1.432 0.0101 1.432 0.0101 -3CQ C21 N35 SINGLE n 1.374 0.0200 1.374 0.0200 -3CQ C21 S41 SINGLE y 1.695 0.0200 1.695 0.0200 -3CQ C25 N35 SINGLE n 1.462 0.0136 1.462 0.0136 -3CQ C20 C30 SINGLE n 1.486 0.0100 1.486 0.0100 -3CQ C20 S41 SINGLE y 1.695 0.0200 1.695 0.0200 -3CQ C8 C15 SINGLE y 1.397 0.0100 1.397 0.0100 -3CQ C15 C16 DOUBLE y 1.399 0.0108 1.399 0.0108 -3CQ C5 C8 DOUBLE y 1.381 0.0100 1.381 0.0100 -3CQ C12 C33 DOUBLE y 1.379 0.0100 1.379 0.0100 -3CQ C12 C18 SINGLE y 1.388 0.0104 1.388 0.0104 -3CQ C16 C25 SINGLE n 1.502 0.0100 1.502 0.0100 -3CQ C14 C16 SINGLE y 1.410 0.0164 1.410 0.0164 -3CQ C5 C7 SINGLE y 1.394 0.0176 1.394 0.0176 -3CQ C13 C33 SINGLE y 1.394 0.0102 1.394 0.0102 -3CQ C18 O39 SINGLE n 1.368 0.0103 1.368 0.0103 -3CQ C10 C18 DOUBLE y 1.390 0.0100 1.390 0.0100 -3CQ C7 C14 DOUBLE y 1.386 0.0100 1.386 0.0100 -3CQ C14 C23 SINGLE n 1.497 0.0103 1.497 0.0103 -3CQ C27 N37 SINGLE n 1.461 0.0113 1.461 0.0113 -3CQ C1 C13 SINGLE n 1.440 0.0134 1.440 0.0134 -3CQ C6 C13 DOUBLE y 1.394 0.0100 1.394 0.0100 -3CQ C28 N37 SINGLE n 1.461 0.0113 1.461 0.0113 -3CQ C6 C10 SINGLE y 1.375 0.0112 1.375 0.0112 -3CQ C10 F47 SINGLE n 1.352 0.0137 1.352 0.0137 -3CQ C1 C2 TRIPLE n 1.192 0.0100 1.192 0.0100 -3CQ C23 O38 DOUBLE n 1.228 0.0106 1.228 0.0106 -3CQ C23 N36 SINGLE n 1.360 0.0157 1.360 0.0157 -3CQ C29 N37 SINGLE n 1.467 0.0139 1.467 0.0139 -3CQ C2 C29 SINGLE n 1.464 0.0133 1.464 0.0133 -3CQ C22 N36 SINGLE n 1.367 0.0190 1.367 0.0190 -3CQ C22 N34 DOUBLE y 1.300 0.0172 1.300 0.0172 -3CQ C22 S40 SINGLE y 1.695 0.0200 1.695 0.0200 -3CQ C17 N34 SINGLE y 1.391 0.0100 1.391 0.0100 -3CQ C19 S40 SINGLE y 1.695 0.0200 1.695 0.0200 -3CQ C17 C19 DOUBLE y 1.385 0.0119 1.385 0.0119 -3CQ C9 C17 SINGLE y 1.396 0.0100 1.396 0.0100 -3CQ C11 C19 SINGLE y 1.382 0.0123 1.382 0.0123 -3CQ C3 C9 DOUBLE y 1.371 0.0115 1.371 0.0115 -3CQ C4 C11 DOUBLE y 1.378 0.0108 1.378 0.0108 -3CQ C3 C4 SINGLE y 1.395 0.0112 1.395 0.0112 -3CQ C3 H2 SINGLE n 1.082 0.0130 0.939 0.0159 -3CQ C4 H3 SINGLE n 1.082 0.0130 0.942 0.0176 -3CQ C5 H4 SINGLE n 1.082 0.0130 0.942 0.0131 -3CQ C6 H5 SINGLE n 1.082 0.0130 0.940 0.0124 -3CQ C7 H6 SINGLE n 1.082 0.0130 0.938 0.0107 -3CQ C8 H7 SINGLE n 1.082 0.0130 0.946 0.0179 -3CQ C9 H8 SINGLE n 1.082 0.0130 0.940 0.0191 -3CQ C11 H9 SINGLE n 1.082 0.0130 0.941 0.0170 -3CQ C12 H10 SINGLE n 1.082 0.0130 0.942 0.0170 -3CQ C24 H11 SINGLE n 1.089 0.0100 0.979 0.0162 -3CQ C24 H12 SINGLE n 1.089 0.0100 0.979 0.0162 -3CQ C25 H13 SINGLE n 1.089 0.0100 0.978 0.0140 -3CQ C25 H14 SINGLE n 1.089 0.0100 0.978 0.0140 -3CQ C26 H15 SINGLE n 1.089 0.0100 0.980 0.0153 -3CQ C26 H16 SINGLE n 1.089 0.0100 0.980 0.0153 -3CQ C27 H17 SINGLE n 1.089 0.0100 0.977 0.0113 -3CQ C27 H18 SINGLE n 1.089 0.0100 0.977 0.0113 -3CQ C27 H19 SINGLE n 1.089 0.0100 0.977 0.0113 -3CQ C28 H20 SINGLE n 1.089 0.0100 0.977 0.0113 -3CQ C28 H21 SINGLE n 1.089 0.0100 0.977 0.0113 -3CQ C28 H22 SINGLE n 1.089 0.0100 0.977 0.0113 -3CQ C29 H23 SINGLE n 1.089 0.0100 0.981 0.0131 -3CQ C29 H24 SINGLE n 1.089 0.0100 0.981 0.0131 -3CQ C30 H25 SINGLE n 1.089 0.0100 0.974 0.0100 -3CQ C30 H26 SINGLE n 1.089 0.0100 0.974 0.0100 -3CQ C31 H27 SINGLE n 1.089 0.0100 0.970 0.0193 -3CQ C31 H28 SINGLE n 1.089 0.0100 0.970 0.0193 -3CQ C32 H29 SINGLE n 1.089 0.0100 0.979 0.0131 -3CQ C32 H30 SINGLE n 1.089 0.0100 0.979 0.0131 -3CQ C33 H31 SINGLE n 1.082 0.0130 0.942 0.0184 -3CQ N36 H32 SINGLE n 1.016 0.0100 0.873 0.0200 +3CQ C44 O45 DOUBLE n 1.256 0.0190 1.256 0.0190 +3CQ C44 O46 SINGLE n 1.256 0.0190 1.256 0.0190 +3CQ C43 C44 SINGLE n 1.487 0.0156 1.487 0.0156 +3CQ N42 C43 SINGLE y 1.391 0.0124 1.391 0.0124 +3CQ N42 C21 DOUBLE y 1.322 0.0200 1.322 0.0200 +3CQ C24 C26 SINGLE n 1.515 0.0108 1.515 0.0108 +3CQ C15 C24 SINGLE n 1.502 0.0100 1.502 0.0100 +3CQ C43 C20 DOUBLE y 1.370 0.0146 1.370 0.0146 +3CQ C31 C32 SINGLE n 1.510 0.0100 1.510 0.0100 +3CQ C30 C31 SINGLE n 1.526 0.0100 1.526 0.0100 +3CQ C26 N35 SINGLE n 1.462 0.0100 1.462 0.0100 +3CQ C32 O39 SINGLE n 1.439 0.0123 1.439 0.0123 +3CQ C21 N35 SINGLE n 1.353 0.0100 1.353 0.0100 +3CQ C21 S41 SINGLE y 1.735 0.0168 1.735 0.0168 +3CQ C25 N35 SINGLE n 1.471 0.0136 1.471 0.0136 +3CQ C20 C30 SINGLE n 1.500 0.0100 1.500 0.0100 +3CQ C20 S41 SINGLE y 1.719 0.0100 1.719 0.0100 +3CQ C8 C15 SINGLE y 1.396 0.0100 1.396 0.0100 +3CQ C15 C16 DOUBLE y 1.396 0.0126 1.396 0.0126 +3CQ C5 C8 DOUBLE y 1.383 0.0100 1.383 0.0100 +3CQ C12 C33 DOUBLE y 1.380 0.0100 1.380 0.0100 +3CQ C12 C18 SINGLE y 1.387 0.0100 1.387 0.0100 +3CQ C16 C25 SINGLE n 1.505 0.0105 1.505 0.0105 +3CQ C14 C16 SINGLE y 1.420 0.0198 1.420 0.0198 +3CQ C5 C7 SINGLE y 1.388 0.0100 1.388 0.0100 +3CQ C13 C33 SINGLE y 1.393 0.0121 1.393 0.0121 +3CQ C18 O39 SINGLE n 1.365 0.0100 1.365 0.0100 +3CQ C10 C18 DOUBLE y 1.394 0.0100 1.394 0.0100 +3CQ C7 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 +3CQ C14 C23 SINGLE n 1.495 0.0109 1.495 0.0109 +3CQ C27 N37 SINGLE n 1.461 0.0166 1.461 0.0166 +3CQ C1 C13 SINGLE n 1.446 0.0100 1.446 0.0100 +3CQ C6 C13 DOUBLE y 1.398 0.0129 1.398 0.0129 +3CQ C28 N37 SINGLE n 1.461 0.0166 1.461 0.0166 +3CQ C6 C10 SINGLE y 1.364 0.0100 1.364 0.0100 +3CQ C10 F47 SINGLE n 1.349 0.0100 1.349 0.0100 +3CQ C1 C2 TRIPLE n 1.188 0.0100 1.188 0.0100 +3CQ C23 O38 DOUBLE n 1.227 0.0112 1.227 0.0112 +3CQ C23 N36 SINGLE n 1.366 0.0154 1.366 0.0154 +3CQ C29 N37 SINGLE n 1.469 0.0112 1.469 0.0112 +3CQ C2 C29 SINGLE n 1.467 0.0100 1.467 0.0100 +3CQ C22 N36 SINGLE n 1.386 0.0100 1.386 0.0100 +3CQ C22 N34 DOUBLE y 1.296 0.0100 1.296 0.0100 +3CQ C22 S40 SINGLE y 1.748 0.0100 1.748 0.0100 +3CQ C17 N34 SINGLE y 1.391 0.0119 1.391 0.0119 +3CQ C19 S40 SINGLE y 1.740 0.0100 1.740 0.0100 +3CQ C17 C19 DOUBLE y 1.400 0.0100 1.400 0.0100 +3CQ C9 C17 SINGLE y 1.393 0.0100 1.393 0.0100 +3CQ C11 C19 SINGLE y 1.390 0.0100 1.390 0.0100 +3CQ C3 C9 DOUBLE y 1.377 0.0100 1.377 0.0100 +3CQ C4 C11 DOUBLE y 1.377 0.0100 1.377 0.0100 +3CQ C3 C4 SINGLE y 1.394 0.0120 1.394 0.0120 +3CQ C3 H2 SINGLE n 1.085 0.0150 0.940 0.0171 +3CQ C4 H3 SINGLE n 1.085 0.0150 0.942 0.0200 +3CQ C5 H4 SINGLE n 1.085 0.0150 0.944 0.0176 +3CQ C6 H5 SINGLE n 1.085 0.0150 0.942 0.0128 +3CQ C7 H6 SINGLE n 1.085 0.0150 0.940 0.0127 +3CQ C8 H7 SINGLE n 1.085 0.0150 0.947 0.0200 +3CQ C9 H8 SINGLE n 1.085 0.0150 0.940 0.0200 +3CQ C11 H9 SINGLE n 1.085 0.0150 0.940 0.0188 +3CQ C12 H10 SINGLE n 1.085 0.0150 0.930 0.0100 +3CQ C24 H11 SINGLE n 1.092 0.0100 0.981 0.0155 +3CQ C24 H12 SINGLE n 1.092 0.0100 0.981 0.0155 +3CQ C25 H13 SINGLE n 1.092 0.0100 0.978 0.0150 +3CQ C25 H14 SINGLE n 1.092 0.0100 0.978 0.0150 +3CQ C26 H15 SINGLE n 1.092 0.0100 0.979 0.0155 +3CQ C26 H16 SINGLE n 1.092 0.0100 0.979 0.0155 +3CQ C27 H17 SINGLE n 1.092 0.0100 0.974 0.0200 +3CQ C27 H18 SINGLE n 1.092 0.0100 0.974 0.0200 +3CQ C27 H19 SINGLE n 1.092 0.0100 0.974 0.0200 +3CQ C28 H20 SINGLE n 1.092 0.0100 0.974 0.0200 +3CQ C28 H21 SINGLE n 1.092 0.0100 0.974 0.0200 +3CQ C28 H22 SINGLE n 1.092 0.0100 0.974 0.0200 +3CQ C29 H23 SINGLE n 1.092 0.0100 0.980 0.0127 +3CQ C29 H24 SINGLE n 1.092 0.0100 0.980 0.0127 +3CQ C30 H25 SINGLE n 1.092 0.0100 0.975 0.0200 +3CQ C30 H26 SINGLE n 1.092 0.0100 0.975 0.0200 +3CQ C31 H27 SINGLE n 1.092 0.0100 0.974 0.0169 +3CQ C31 H28 SINGLE n 1.092 0.0100 0.974 0.0169 +3CQ C32 H29 SINGLE n 1.092 0.0100 0.983 0.0200 +3CQ C32 H30 SINGLE n 1.092 0.0100 0.983 0.0200 +3CQ C33 H31 SINGLE n 1.085 0.0150 0.942 0.0182 +3CQ N36 H32 SINGLE n 1.013 0.0120 0.853 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -199,148 +283,149 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3CQ C43 N42 C21 105.629 1.50 -3CQ C44 C43 N42 122.120 1.69 -3CQ C44 C43 C20 128.735 3.00 -3CQ N42 C43 C20 109.144 2.56 -3CQ O45 C44 O46 124.852 1.50 -3CQ O45 C44 C43 117.574 1.50 -3CQ O46 C44 C43 117.574 1.50 -3CQ C13 C1 C2 177.148 2.11 -3CQ C1 C2 C29 180.000 3.00 -3CQ C9 C3 C4 121.524 1.50 -3CQ C9 C3 H2 119.184 1.50 -3CQ C4 C3 H2 119.292 1.50 -3CQ C11 C4 C3 120.956 1.50 -3CQ C11 C4 H3 119.539 1.50 -3CQ C3 C4 H3 119.506 1.50 -3CQ C8 C5 C7 120.150 1.50 -3CQ C8 C5 H4 119.879 1.50 -3CQ C7 C5 H4 119.971 1.50 -3CQ C13 C6 C10 118.927 1.50 -3CQ C13 C6 H5 120.083 1.50 -3CQ C10 C6 H5 120.990 1.81 -3CQ C5 C7 C14 121.120 1.50 -3CQ C5 C7 H6 119.509 1.50 -3CQ C14 C7 H6 119.371 1.50 -3CQ C15 C8 C5 121.024 1.50 -3CQ C15 C8 H7 119.277 1.50 -3CQ C5 C8 H7 119.699 1.50 -3CQ C17 C9 C3 117.961 1.50 -3CQ C17 C9 H8 120.885 1.50 -3CQ C3 C9 H8 121.153 1.50 -3CQ C18 C10 C6 122.215 1.50 -3CQ C18 C10 F47 118.005 1.50 -3CQ C6 C10 F47 119.781 1.50 -3CQ C19 C11 C4 118.428 1.50 -3CQ C19 C11 H9 120.920 1.50 -3CQ C4 C11 H9 120.653 1.50 -3CQ C33 C12 C18 120.372 1.50 -3CQ C33 C12 H10 120.064 1.50 -3CQ C18 C12 H10 119.564 1.50 -3CQ C33 C13 C1 120.121 1.50 -3CQ C33 C13 C6 119.685 1.50 -3CQ C1 C13 C6 120.194 1.50 -3CQ C16 C14 C7 119.356 1.50 -3CQ C16 C14 C23 121.595 2.29 -3CQ C7 C14 C23 119.050 2.75 -3CQ C24 C15 C8 120.682 1.63 -3CQ C24 C15 C16 119.854 1.50 -3CQ C8 C15 C16 119.464 1.50 -3CQ C15 C16 C25 119.668 2.13 -3CQ C15 C16 C14 118.888 1.50 -3CQ C25 C16 C14 121.445 1.50 -3CQ N34 C17 C19 109.090 1.50 -3CQ N34 C17 C9 130.344 1.50 -3CQ C19 C17 C9 120.566 1.92 -3CQ C12 C18 O39 124.036 3.00 -3CQ C12 C18 C10 117.138 1.50 -3CQ O39 C18 C10 118.826 1.50 -3CQ S40 C19 C17 108.216 3.00 -3CQ S40 C19 C11 131.219 3.00 -3CQ C17 C19 C11 120.566 1.92 -3CQ N36 C22 N34 128.892 3.00 -3CQ N36 C22 S40 122.892 3.00 -3CQ N34 C22 S40 108.216 3.00 -3CQ C14 C23 O38 120.837 1.52 -3CQ C14 C23 N36 116.451 2.16 -3CQ O38 C23 N36 122.712 1.50 -3CQ C26 C24 C15 111.407 1.50 -3CQ C26 C24 H11 109.445 1.50 -3CQ C26 C24 H12 109.445 1.50 -3CQ C15 C24 H11 109.345 1.50 -3CQ C15 C24 H12 109.345 1.50 -3CQ H11 C24 H12 107.965 1.50 -3CQ N35 C25 C16 110.656 2.18 -3CQ N35 C25 H13 108.912 1.50 -3CQ N35 C25 H14 108.912 1.50 -3CQ C16 C25 H13 109.233 1.50 -3CQ C16 C25 H14 109.233 1.50 -3CQ H13 C25 H14 107.808 1.50 -3CQ C24 C26 N35 110.160 1.50 -3CQ C24 C26 H15 109.708 1.50 -3CQ C24 C26 H16 109.708 1.50 -3CQ N35 C26 H15 109.337 1.50 -3CQ N35 C26 H16 109.337 1.50 -3CQ H15 C26 H16 108.200 1.50 -3CQ C43 C20 C30 130.347 3.00 -3CQ C43 C20 S41 108.409 3.00 -3CQ C30 C20 S41 121.244 3.00 -3CQ N42 C21 N35 129.367 1.97 -3CQ N42 C21 S41 108.409 3.00 -3CQ N35 C21 S41 122.224 3.00 -3CQ N37 C27 H17 109.516 1.50 -3CQ N37 C27 H18 109.516 1.50 -3CQ N37 C27 H19 109.516 1.50 -3CQ H17 C27 H18 109.408 1.50 -3CQ H17 C27 H19 109.408 1.50 -3CQ H18 C27 H19 109.408 1.50 -3CQ N37 C28 H20 109.516 1.50 -3CQ N37 C28 H21 109.516 1.50 -3CQ N37 C28 H22 109.516 1.50 -3CQ H20 C28 H21 109.408 1.50 -3CQ H20 C28 H22 109.408 1.50 -3CQ H21 C28 H22 109.408 1.50 -3CQ N37 C29 C2 111.850 1.90 -3CQ N37 C29 H23 108.777 1.50 -3CQ N37 C29 H24 108.777 1.50 -3CQ C2 C29 H23 109.370 1.50 -3CQ C2 C29 H24 109.370 1.50 -3CQ H23 C29 H24 107.969 1.50 -3CQ C31 C30 C20 113.585 1.50 -3CQ C31 C30 H25 108.831 1.50 -3CQ C31 C30 H26 108.831 1.50 -3CQ C20 C30 H25 108.883 1.50 -3CQ C20 C30 H26 108.883 1.50 -3CQ H25 C30 H26 107.724 1.50 -3CQ C32 C31 C30 112.546 1.50 -3CQ C32 C31 H27 108.663 1.50 -3CQ C32 C31 H28 108.663 1.50 -3CQ C30 C31 H27 108.882 1.50 -3CQ C30 C31 H28 108.882 1.50 -3CQ H27 C31 H28 108.352 1.50 -3CQ C31 C32 O39 108.230 2.17 -3CQ C31 C32 H29 111.148 2.43 -3CQ C31 C32 H30 111.148 2.43 -3CQ O39 C32 H29 109.943 1.50 -3CQ O39 C32 H30 109.943 1.50 -3CQ H29 C32 H30 108.474 1.50 -3CQ C12 C33 C13 121.663 1.50 -3CQ C12 C33 H31 118.989 1.50 -3CQ C13 C33 H31 119.348 1.50 -3CQ C22 N34 C17 106.262 1.50 -3CQ C23 N36 C22 124.630 2.96 -3CQ C23 N36 H32 118.536 1.72 -3CQ C22 N36 H32 116.833 2.70 -3CQ C26 N35 C21 122.876 3.00 -3CQ C26 N35 C25 114.249 2.92 -3CQ C21 N35 C25 122.876 3.00 -3CQ C27 N37 C28 109.730 1.50 -3CQ C27 N37 C29 112.615 2.70 -3CQ C28 N37 C29 112.615 2.70 -3CQ C32 O39 C18 117.464 1.77 -3CQ C22 S40 C19 108.216 3.00 -3CQ C21 S41 C20 108.409 3.00 +3CQ C43 N42 C21 106.440 3.00 +3CQ C44 C43 N42 120.255 1.78 +3CQ C44 C43 C20 129.011 1.50 +3CQ N42 C43 C20 110.735 3.00 +3CQ O45 C44 O46 124.668 1.50 +3CQ O45 C44 C43 117.666 2.35 +3CQ O46 C44 C43 117.666 2.35 +3CQ C13 C1 C2 180.000 3.00 +3CQ C1 C2 C29 180.000 3.00 +3CQ C9 C3 C4 121.526 1.50 +3CQ C9 C3 H2 119.178 1.50 +3CQ C4 C3 H2 119.296 1.50 +3CQ C11 C4 C3 121.017 1.50 +3CQ C11 C4 H3 119.562 1.50 +3CQ C3 C4 H3 119.420 1.50 +3CQ C8 C5 C7 120.020 1.50 +3CQ C8 C5 H4 119.932 1.50 +3CQ C7 C5 H4 120.047 1.50 +3CQ C13 C6 C10 119.108 1.50 +3CQ C13 C6 H5 120.237 1.50 +3CQ C10 C6 H5 120.655 1.88 +3CQ C5 C7 C14 120.964 1.91 +3CQ C5 C7 H6 119.533 1.50 +3CQ C14 C7 H6 119.504 1.50 +3CQ C15 C8 C5 120.981 1.50 +3CQ C15 C8 H7 119.316 1.50 +3CQ C5 C8 H7 119.702 1.50 +3CQ C17 C9 C3 118.701 1.50 +3CQ C17 C9 H8 120.216 1.50 +3CQ C3 C9 H8 121.083 1.50 +3CQ C18 C10 C6 122.345 2.06 +3CQ C18 C10 F47 118.077 1.50 +3CQ C6 C10 F47 119.578 1.50 +3CQ C19 C11 C4 117.901 1.50 +3CQ C19 C11 H9 121.011 1.50 +3CQ C4 C11 H9 121.088 1.50 +3CQ C33 C12 C18 120.346 1.50 +3CQ C33 C12 H10 120.044 1.50 +3CQ C18 C12 H10 119.610 1.50 +3CQ C33 C13 C1 120.462 1.50 +3CQ C33 C13 C6 119.047 1.94 +3CQ C1 C13 C6 120.490 1.67 +3CQ C16 C14 C7 119.310 1.50 +3CQ C16 C14 C23 121.996 3.00 +3CQ C7 C14 C23 118.694 3.00 +3CQ C24 C15 C8 120.464 2.19 +3CQ C24 C15 C16 120.144 1.75 +3CQ C8 C15 C16 119.392 1.50 +3CQ C15 C16 C25 121.886 3.00 +3CQ C15 C16 C14 119.332 2.06 +3CQ C25 C16 C14 118.782 1.50 +3CQ N34 C17 C19 115.305 1.50 +3CQ N34 C17 C9 125.176 1.50 +3CQ C19 C17 C9 119.520 1.50 +3CQ C12 C18 O39 123.743 3.00 +3CQ C12 C18 C10 117.639 1.50 +3CQ O39 C18 C10 118.618 1.50 +3CQ S40 C19 C17 109.699 1.50 +3CQ S40 C19 C11 128.966 1.50 +3CQ C17 C19 C11 121.335 1.50 +3CQ N36 C22 N34 120.887 1.50 +3CQ N36 C22 S40 121.851 1.50 +3CQ N34 C22 S40 117.261 1.50 +3CQ C14 C23 O38 121.512 2.12 +3CQ C14 C23 N36 116.691 3.00 +3CQ O38 C23 N36 121.796 2.42 +3CQ C26 C24 C15 111.478 2.17 +3CQ C26 C24 H11 109.325 1.50 +3CQ C26 C24 H12 109.325 1.50 +3CQ C15 C24 H11 109.482 1.50 +3CQ C15 C24 H12 109.482 1.50 +3CQ H11 C24 H12 107.748 2.84 +3CQ N35 C25 C16 111.183 2.33 +3CQ N35 C25 H13 109.066 2.16 +3CQ N35 C25 H14 109.066 2.16 +3CQ C16 C25 H13 109.310 1.50 +3CQ C16 C25 H14 109.310 1.50 +3CQ H13 C25 H14 107.923 1.50 +3CQ C24 C26 N35 111.938 1.50 +3CQ C24 C26 H15 109.673 1.50 +3CQ C24 C26 H16 109.673 1.50 +3CQ N35 C26 H15 109.319 1.50 +3CQ N35 C26 H16 109.319 1.50 +3CQ H15 C26 H16 108.223 1.50 +3CQ C43 C20 C30 129.175 3.00 +3CQ C43 C20 S41 109.490 3.00 +3CQ C30 C20 S41 121.335 2.06 +3CQ N42 C21 N35 124.204 1.50 +3CQ N42 C21 S41 113.917 1.50 +3CQ N35 C21 S41 121.879 1.50 +3CQ N37 C27 H17 109.518 1.50 +3CQ N37 C27 H18 109.518 1.50 +3CQ N37 C27 H19 109.518 1.50 +3CQ H17 C27 H18 109.430 1.62 +3CQ H17 C27 H19 109.430 1.62 +3CQ H18 C27 H19 109.430 1.62 +3CQ N37 C28 H20 109.518 1.50 +3CQ N37 C28 H21 109.518 1.50 +3CQ N37 C28 H22 109.518 1.50 +3CQ H20 C28 H21 109.430 1.62 +3CQ H20 C28 H22 109.430 1.62 +3CQ H21 C28 H22 109.430 1.62 +3CQ N37 C29 C2 112.240 3.00 +3CQ N37 C29 H23 108.367 1.50 +3CQ N37 C29 H24 108.367 1.50 +3CQ C2 C29 H23 109.212 1.50 +3CQ C2 C29 H24 109.212 1.50 +3CQ H23 C29 H24 107.645 1.50 +3CQ C31 C30 C20 114.254 1.78 +3CQ C31 C30 H25 108.796 1.50 +3CQ C31 C30 H26 108.796 1.50 +3CQ C20 C30 H25 108.766 1.50 +3CQ C20 C30 H26 108.766 1.50 +3CQ H25 C30 H26 107.534 1.50 +3CQ C32 C31 C30 112.572 1.50 +3CQ C32 C31 H27 108.913 1.50 +3CQ C32 C31 H28 108.913 1.50 +3CQ C30 C31 H27 108.913 1.50 +3CQ C30 C31 H28 108.913 1.50 +3CQ H27 C31 H28 108.081 1.50 +3CQ C31 C32 O39 107.906 1.50 +3CQ C31 C32 H29 110.539 2.34 +3CQ C31 C32 H30 110.539 2.34 +3CQ O39 C32 H29 109.949 1.50 +3CQ O39 C32 H30 109.949 1.50 +3CQ H29 C32 H30 108.429 1.50 +3CQ C12 C33 C13 121.514 1.50 +3CQ C12 C33 H31 119.062 1.50 +3CQ C13 C33 H31 119.423 1.50 +3CQ C22 N34 C17 109.673 1.50 +3CQ C23 N36 C22 123.832 2.54 +3CQ C23 N36 H32 119.662 3.00 +3CQ C22 N36 H32 116.506 3.00 +3CQ C26 N35 C21 121.635 3.00 +3CQ C26 N35 C25 116.730 3.00 +3CQ C21 N35 C25 121.635 3.00 +3CQ C27 N37 C28 109.297 3.00 +3CQ C27 N37 C29 112.451 3.00 +3CQ C28 N37 C29 112.451 3.00 +3CQ C32 O39 C18 117.354 3.00 +3CQ C22 S40 C19 88.062 1.50 +3CQ C21 S41 C20 99.418 2.32 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -351,54 +436,52 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3CQ const_70 C44 C43 N42 C21 180.000 10.0 2 -3CQ const_80 N35 C21 N42 C43 180.000 10.0 2 -3CQ const_87 F47 C10 C6 C13 180.000 10.0 2 -3CQ const_sp2_sp2_3 C1 C13 C6 C10 180.000 5.0 2 -3CQ const_59 C23 C14 C7 C5 180.000 10.0 2 -3CQ const_47 C24 C15 C8 C5 180.000 10.0 2 -3CQ const_27 N34 C17 C9 C3 180.000 10.0 2 -3CQ const_20 F47 C10 C18 O39 0.000 10.0 2 -3CQ const_34 C4 C11 C19 S40 180.000 10.0 2 -3CQ const_14 C33 C12 C18 O39 180.000 10.0 2 -3CQ const_sp2_sp2_9 C18 C12 C33 C13 0.000 5.0 2 -3CQ const_sp2_sp2_7 C1 C13 C33 C12 180.000 5.0 2 -3CQ const_55 C23 C14 C16 C15 180.000 10.0 2 -3CQ sp2_sp2_12 C16 C14 C23 O38 0.000 5.0 2 -3CQ const_49 C24 C15 C16 C25 0.000 10.0 2 -3CQ sp2_sp3_4 C8 C15 C24 C26 180.000 10.0 6 -3CQ sp2_sp2_3 N42 C43 C44 O45 0.000 5.0 2 -3CQ const_74 C30 C20 C43 C44 0.000 10.0 2 -3CQ sp2_sp3_19 C15 C16 C25 N35 0.000 10.0 6 -3CQ const_29 N34 C17 C19 S40 0.000 10.0 2 -3CQ const_61 C19 C17 N34 C22 0.000 10.0 2 -3CQ sp2_sp2_9 C12 C18 O39 C32 180.000 5.0 2 -3CQ const_67 C17 C19 S40 C22 0.000 10.0 2 -3CQ const_64 N36 C22 N34 C17 180.000 10.0 2 -3CQ sp2_sp2_19 N34 C22 N36 C23 180.000 5.0 2 -3CQ const_66 N36 C22 S40 C19 180.000 10.0 2 -3CQ sp2_sp2_17 O38 C23 N36 C22 0.000 5.0 2 -3CQ sp3_sp3_1 C15 C24 C26 N35 -60.000 10.0 3 -3CQ sp2_sp3_13 C26 N35 C25 C16 0.000 10.0 6 -3CQ sp2_sp3_10 C21 N35 C26 C24 180.000 10.0 6 -3CQ sp2_sp3_26 C43 C20 C30 C31 -90.000 10.0 6 -3CQ const_76 C30 C20 S41 C21 180.000 10.0 2 -3CQ sp2_sp2_5 N42 C21 N35 C26 180.000 5.0 2 -3CQ const_77 N42 C21 S41 C20 0.000 10.0 2 -3CQ sp3_sp3_32 H17 C27 N37 C28 -60.000 10.0 3 -3CQ sp3_sp3_37 H20 C28 N37 C27 180.000 10.0 3 -3CQ sp3_sp3_44 C2 C29 N37 C27 -60.000 10.0 3 -3CQ sp3_sp3_19 C20 C30 C31 C32 180.000 10.0 3 -3CQ sp3_sp3_10 C30 C31 C32 O39 180.000 10.0 3 -3CQ sp3_sp3_28 C31 C32 O39 C18 180.000 10.0 3 -3CQ other_tor_1 C2 C1 C13 C33 90.000 10.0 1 -3CQ other_tor_3 C13 C1 C2 C29 180.000 10.0 1 -3CQ sp3_sp3_49 C1 C2 C29 N37 180.000 10.0 3 -3CQ const_21 C4 C3 C9 C17 0.000 10.0 2 -3CQ const_89 C9 C3 C4 C11 0.000 10.0 2 -3CQ const_37 C19 C11 C4 C3 0.000 10.0 2 -3CQ const_81 C8 C5 C7 C14 0.000 10.0 2 -3CQ const_41 C7 C5 C8 C15 0.000 10.0 2 +3CQ const_0 C44 C43 N42 C21 180.000 0.0 1 +3CQ const_1 N35 C21 N42 C43 180.000 0.0 1 +3CQ const_2 F47 C10 C6 C13 180.000 0.0 1 +3CQ const_3 C1 C13 C6 C10 180.000 0.0 1 +3CQ const_4 C23 C14 C7 C5 180.000 0.0 1 +3CQ const_5 C24 C15 C8 C5 180.000 0.0 1 +3CQ const_6 N34 C17 C9 C3 180.000 0.0 1 +3CQ const_7 F47 C10 C18 O39 0.000 0.0 1 +3CQ const_8 C4 C11 C19 S40 180.000 0.0 1 +3CQ const_9 C33 C12 C18 O39 180.000 0.0 1 +3CQ const_10 C18 C12 C33 C13 0.000 0.0 1 +3CQ const_11 C1 C13 C33 C12 180.000 0.0 1 +3CQ const_12 C23 C14 C16 C15 180.000 0.0 1 +3CQ sp2_sp2_1 C16 C14 C23 O38 0.000 5.0 2 +3CQ const_13 C24 C15 C16 C25 0.000 0.0 1 +3CQ sp2_sp3_1 C8 C15 C24 C26 180.000 20.0 6 +3CQ sp2_sp2_2 N42 C43 C44 O45 0.000 5.0 2 +3CQ const_14 C30 C20 C43 C44 0.000 0.0 1 +3CQ sp2_sp3_2 C15 C16 C25 N35 0.000 20.0 6 +3CQ const_15 N34 C17 C19 S40 0.000 0.0 1 +3CQ const_16 C19 C17 N34 C22 0.000 0.0 1 +3CQ sp2_sp2_3 C12 C18 O39 C32 180.000 5.0 2 +3CQ const_17 C17 C19 S40 C22 0.000 0.0 1 +3CQ const_18 N36 C22 N34 C17 180.000 0.0 1 +3CQ sp2_sp2_4 N34 C22 N36 C23 180.000 5.0 2 +3CQ const_19 N36 C22 S40 C19 180.000 0.0 1 +3CQ sp2_sp2_5 O38 C23 N36 C22 0.000 5.0 2 +3CQ sp3_sp3_1 C15 C24 C26 N35 -60.000 10.0 3 +3CQ sp2_sp3_3 C26 N35 C25 C16 0.000 20.0 6 +3CQ sp2_sp3_4 C21 N35 C26 C24 180.000 20.0 6 +3CQ sp2_sp3_5 C43 C20 C30 C31 -90.000 20.0 6 +3CQ const_20 C30 C20 S41 C21 180.000 0.0 1 +3CQ sp2_sp2_6 N42 C21 N35 C26 180.000 5.0 2 +3CQ const_21 N42 C21 S41 C20 0.000 0.0 1 +3CQ sp3_sp3_2 H17 C27 N37 C28 -60.000 10.0 3 +3CQ sp3_sp3_3 H20 C28 N37 C27 180.000 10.0 3 +3CQ sp3_sp3_4 C2 C29 N37 C27 -60.000 10.0 3 +3CQ sp3_sp3_5 C20 C30 C31 C32 180.000 10.0 3 +3CQ sp3_sp3_6 C30 C31 C32 O39 180.000 10.0 3 +3CQ sp2_sp3_6 C31 C32 O39 C18 180.000 20.0 3 +3CQ const_22 C4 C3 C9 C17 0.000 0.0 1 +3CQ const_23 C9 C3 C4 C11 0.000 0.0 1 +3CQ const_24 C19 C11 C4 C3 0.000 0.0 1 +3CQ const_25 C8 C5 C7 C14 0.000 0.0 1 +3CQ const_26 C7 C5 C8 C15 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -407,93 +490,142 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -3CQ chir_1 N37 C29 C27 C28 both +3CQ chir_1 N37 C29 C27 C28 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3CQ plan-1 C11 0.020 -3CQ plan-1 C17 0.020 -3CQ plan-1 C19 0.020 -3CQ plan-1 C22 0.020 -3CQ plan-1 C3 0.020 -3CQ plan-1 C4 0.020 -3CQ plan-1 C9 0.020 -3CQ plan-1 H2 0.020 -3CQ plan-1 H3 0.020 -3CQ plan-1 H8 0.020 -3CQ plan-1 H9 0.020 -3CQ plan-1 N34 0.020 -3CQ plan-1 N36 0.020 -3CQ plan-1 S40 0.020 -3CQ plan-2 C20 0.020 -3CQ plan-2 C21 0.020 -3CQ plan-2 C30 0.020 -3CQ plan-2 C43 0.020 -3CQ plan-2 C44 0.020 -3CQ plan-2 N35 0.020 -3CQ plan-2 N42 0.020 -3CQ plan-2 S41 0.020 -3CQ plan-3 C1 0.020 -3CQ plan-3 C10 0.020 -3CQ plan-3 C12 0.020 -3CQ plan-3 C13 0.020 -3CQ plan-3 C18 0.020 -3CQ plan-3 C33 0.020 -3CQ plan-3 C6 0.020 -3CQ plan-3 F47 0.020 -3CQ plan-3 H10 0.020 -3CQ plan-3 H31 0.020 -3CQ plan-3 H5 0.020 -3CQ plan-3 O39 0.020 -3CQ plan-4 C14 0.020 -3CQ plan-4 C15 0.020 -3CQ plan-4 C16 0.020 -3CQ plan-4 C23 0.020 -3CQ plan-4 C24 0.020 -3CQ plan-4 C25 0.020 -3CQ plan-4 C5 0.020 -3CQ plan-4 C7 0.020 -3CQ plan-4 C8 0.020 -3CQ plan-4 H4 0.020 -3CQ plan-4 H6 0.020 -3CQ plan-4 H7 0.020 -3CQ plan-5 C43 0.020 -3CQ plan-5 C44 0.020 -3CQ plan-5 O45 0.020 -3CQ plan-5 O46 0.020 -3CQ plan-6 C14 0.020 -3CQ plan-6 C23 0.020 -3CQ plan-6 N36 0.020 -3CQ plan-6 O38 0.020 -3CQ plan-7 C22 0.020 -3CQ plan-7 C23 0.020 -3CQ plan-7 H32 0.020 -3CQ plan-7 N36 0.020 -3CQ plan-8 C21 0.020 -3CQ plan-8 C25 0.020 -3CQ plan-8 C26 0.020 -3CQ plan-8 N35 0.020 +3CQ plan-1 C20 0.020 +3CQ plan-1 C21 0.020 +3CQ plan-1 C30 0.020 +3CQ plan-1 C43 0.020 +3CQ plan-1 C44 0.020 +3CQ plan-1 N35 0.020 +3CQ plan-1 N42 0.020 +3CQ plan-1 S41 0.020 +3CQ plan-2 C1 0.020 +3CQ plan-2 C10 0.020 +3CQ plan-2 C12 0.020 +3CQ plan-2 C13 0.020 +3CQ plan-2 C18 0.020 +3CQ plan-2 C33 0.020 +3CQ plan-2 C6 0.020 +3CQ plan-2 F47 0.020 +3CQ plan-2 H10 0.020 +3CQ plan-2 H31 0.020 +3CQ plan-2 H5 0.020 +3CQ plan-2 O39 0.020 +3CQ plan-3 C14 0.020 +3CQ plan-3 C15 0.020 +3CQ plan-3 C16 0.020 +3CQ plan-3 C23 0.020 +3CQ plan-3 C24 0.020 +3CQ plan-3 C25 0.020 +3CQ plan-3 C5 0.020 +3CQ plan-3 C7 0.020 +3CQ plan-3 C8 0.020 +3CQ plan-3 H4 0.020 +3CQ plan-3 H6 0.020 +3CQ plan-3 H7 0.020 +3CQ plan-4 C11 0.020 +3CQ plan-4 C17 0.020 +3CQ plan-4 C19 0.020 +3CQ plan-4 C3 0.020 +3CQ plan-4 C4 0.020 +3CQ plan-4 C9 0.020 +3CQ plan-4 H2 0.020 +3CQ plan-4 H3 0.020 +3CQ plan-4 H8 0.020 +3CQ plan-4 H9 0.020 +3CQ plan-4 N34 0.020 +3CQ plan-4 S40 0.020 +3CQ plan-5 C11 0.020 +3CQ plan-5 C17 0.020 +3CQ plan-5 C19 0.020 +3CQ plan-5 C22 0.020 +3CQ plan-5 C9 0.020 +3CQ plan-5 N34 0.020 +3CQ plan-5 N36 0.020 +3CQ plan-5 S40 0.020 +3CQ plan-6 C43 0.020 +3CQ plan-6 C44 0.020 +3CQ plan-6 O45 0.020 +3CQ plan-6 O46 0.020 +3CQ plan-7 C14 0.020 +3CQ plan-7 C23 0.020 +3CQ plan-7 N36 0.020 +3CQ plan-7 O38 0.020 +3CQ plan-8 C22 0.020 +3CQ plan-8 C23 0.020 +3CQ plan-8 H32 0.020 +3CQ plan-8 N36 0.020 +3CQ plan-9 C21 0.020 +3CQ plan-9 C25 0.020 +3CQ plan-9 C26 0.020 +3CQ plan-9 N35 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3CQ ring-1 N42 YES +3CQ ring-1 C43 YES +3CQ ring-1 C20 YES +3CQ ring-1 C21 YES +3CQ ring-1 S41 YES +3CQ ring-2 C6 YES +3CQ ring-2 C10 YES +3CQ ring-2 C12 YES +3CQ ring-2 C13 YES +3CQ ring-2 C18 YES +3CQ ring-2 C33 YES +3CQ ring-3 C5 YES +3CQ ring-3 C7 YES +3CQ ring-3 C8 YES +3CQ ring-3 C14 YES +3CQ ring-3 C15 YES +3CQ ring-3 C16 YES +3CQ ring-4 C3 YES +3CQ ring-4 C4 YES +3CQ ring-4 C9 YES +3CQ ring-4 C11 YES +3CQ ring-4 C17 YES +3CQ ring-4 C19 YES +3CQ ring-5 C15 NO +3CQ ring-5 C16 NO +3CQ ring-5 C24 NO +3CQ ring-5 C25 NO +3CQ ring-5 C26 NO +3CQ ring-5 N35 NO +3CQ ring-6 C17 YES +3CQ ring-6 C19 YES +3CQ ring-6 C22 YES +3CQ ring-6 N34 YES +3CQ ring-6 S40 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3CQ SMILES ACDLabs 12.01 O=C(O)c1nc(sc1CCCOc2ccc(C#CCN(C)C)cc2F)N4CCc3cccc(c3C4)C(=O)Nc5nc6ccccc6s5 -3CQ InChI InChI 1.03 InChI=1S/C35H32FN5O4S2/c1-40(2)17-6-8-22-14-15-28(26(36)20-22)45-19-7-13-30-31(33(43)44)38-35(47-30)41-18-16-23-9-5-10-24(25(23)21-41)32(42)39-34-37-27-11-3-4-12-29(27)46-34/h3-5,9-12,14-15,20H,7,13,16-19,21H2,1-2H3,(H,43,44)(H,37,39,42) -3CQ InChIKey InChI 1.03 SOYCFODXNRVBTI-UHFFFAOYSA-N -3CQ SMILES_CANONICAL CACTVS 3.385 CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N3CCc4cccc(C(=O)Nc5sc6ccccc6n5)c4C3)c(F)c1 -3CQ SMILES CACTVS 3.385 CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N3CCc4cccc(C(=O)Nc5sc6ccccc6n5)c4C3)c(F)c1 -3CQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CN(C)CC#Cc1ccc(c(c1)F)OCCCc2c(nc(s2)N3CCc4cccc(c4C3)C(=O)Nc5nc6ccccc6s5)C(=O)O -3CQ SMILES "OpenEye OEToolkits" 1.7.6 CN(C)CC#Cc1ccc(c(c1)F)OCCCc2c(nc(s2)N3CCc4cccc(c4C3)C(=O)Nc5nc6ccccc6s5)C(=O)O +3CQ SMILES ACDLabs 12.01 "O=C(O)c1nc(sc1CCCOc2ccc(C#CCN(C)C)cc2F)N4CCc3cccc(c3C4)C(=O)Nc5nc6ccccc6s5" +3CQ InChI InChI 1.03 "InChI=1S/C35H32FN5O4S2/c1-40(2)17-6-8-22-14-15-28(26(36)20-22)45-19-7-13-30-31(33(43)44)38-35(47-30)41-18-16-23-9-5-10-24(25(23)21-41)32(42)39-34-37-27-11-3-4-12-29(27)46-34/h3-5,9-12,14-15,20H,7,13,16-19,21H2,1-2H3,(H,43,44)(H,37,39,42)" +3CQ InChIKey InChI 1.03 SOYCFODXNRVBTI-UHFFFAOYSA-N +3CQ SMILES_CANONICAL CACTVS 3.385 "CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N3CCc4cccc(C(=O)Nc5sc6ccccc6n5)c4C3)c(F)c1" +3CQ SMILES CACTVS 3.385 "CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N3CCc4cccc(C(=O)Nc5sc6ccccc6n5)c4C3)c(F)c1" +3CQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C)CC#Cc1ccc(c(c1)F)OCCCc2c(nc(s2)N3CCc4cccc(c4C3)C(=O)Nc5nc6ccccc6s5)C(=O)O" +3CQ SMILES "OpenEye OEToolkits" 1.7.6 "CN(C)CC#Cc1ccc(c(c1)F)OCCCc2c(nc(s2)N3CCc4cccc(c4C3)C(=O)Nc5nc6ccccc6s5)C(=O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3CQ acedrg 243 "dictionary generator" -3CQ acedrg_database 11 "data source" -3CQ rdkit 2017.03.2 "Chemoinformatics tool" -3CQ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3CQ acedrg 326 "dictionary generator" +3CQ acedrg_database 12 "data source" +3CQ rdkit 2023.03.3 "Chemoinformatics tool" +3CQ servalcat 0.4.120 'optimization tool' diff --git a/3/3DX.cif b/3/3DX.cif index 856da527c..38684b729 100644 --- a/3/3DX.cif +++ b/3/3DX.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,129 +7,184 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3DX 3DX "3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile" NON-POLYMER 48 28 . -# +3DX 3DX "3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile" NON-POLYMER 48 28 . + data_comp_3DX -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3DX N6 N NSP 0 9.178 5.466 15.104 -3DX C22 C CSP 0 8.629 6.234 15.760 -3DX C9 C CR6 0 7.942 7.224 16.565 -3DX N3 N NRD6 0 8.664 8.308 16.945 -3DX C10 C CR16 0 8.086 9.271 17.698 -3DX C7 C CR56 0 6.760 9.175 18.092 -3DX N2 N NR5 0 5.961 10.013 18.848 -3DX C2 C CR56 0 4.711 9.470 18.959 -3DX C8 C CR16 0 6.609 7.063 16.924 -3DX C6 C CR56 0 6.000 8.050 17.700 -3DX C1 C CR56 0 4.688 8.237 18.254 -3DX C5 C CR16 0 3.507 7.505 18.231 -3DX C4 C CR6 0 2.399 8.017 18.902 -3DX C3 C CR16 0 2.524 9.262 19.580 -3DX N1 N NRD6 0 3.651 9.976 19.610 -3DX C11 C CR6 0 1.113 7.270 18.910 -3DX C16 C CR16 0 0.403 7.047 17.729 -3DX C15 C CR16 0 -0.804 6.348 17.728 -3DX C14 C CR6 0 -1.333 5.848 18.933 -3DX C13 C CR16 0 -0.620 6.071 20.125 -3DX C12 C CR16 0 0.584 6.773 20.102 -3DX N4 N NT 0 -2.552 5.138 18.950 -3DX C20 C CH2 0 -2.667 3.957 18.094 -3DX C19 C CH2 0 -3.849 3.106 18.505 -3DX N5 N NT 0 -5.091 3.886 18.485 -3DX C21 C CH3 0 -6.254 3.069 18.846 -3DX C18 C CH2 0 -4.959 5.049 19.367 -3DX C17 C CH2 0 -3.792 5.915 18.949 -3DX H1 H H 0 8.610 10.021 17.953 -3DX H2 H H 0 6.216 10.770 19.198 -3DX H3 H H 0 6.120 6.304 16.652 -3DX H4 H H 0 3.457 6.678 17.771 -3DX H5 H H 0 1.770 9.596 20.029 -3DX H6 H H 0 0.747 7.376 16.914 -3DX H7 H H 0 -1.264 6.209 16.920 -3DX H8 H H 0 -0.958 5.746 20.940 -3DX H9 H H 0 1.051 6.915 20.909 -3DX H10 H H 0 -2.777 4.238 17.161 -3DX H11 H H 0 -1.846 3.424 18.156 -3DX H12 H H 0 -3.700 2.755 19.405 -3DX H13 H H 0 -3.928 2.349 17.891 -3DX H15 H H 0 -6.351 3.044 19.830 -3DX H16 H H 0 -6.138 2.149 18.503 -3DX H17 H H 0 -7.064 3.469 18.445 -3DX H18 H H 0 -4.824 4.748 20.288 -3DX H19 H H 0 -5.783 5.576 19.337 -3DX H20 H H 0 -3.954 6.272 18.051 -3DX H21 H H 0 -3.708 6.671 19.568 +3DX N6 N6 N NSP 0 9.208 5.621 14.976 +3DX C22 C22 C CSP 0 8.686 6.348 15.686 +3DX C9 C9 C CR6 0 8.021 7.273 16.588 +3DX N3 N3 N N20 0 8.768 8.268 17.110 +3DX C10 C10 C CR16 0 8.218 9.152 17.947 +3DX C7 C7 C CR56 0 6.879 9.076 18.296 +3DX N2 N2 N NH1 0 6.096 9.858 19.123 +3DX C2 C2 C CR56 0 4.823 9.355 19.130 +3DX C8 C8 C CR16 0 6.671 7.131 16.892 +3DX C6 C6 C CR56 0 6.083 8.044 17.762 +3DX C1 C1 C CR56 0 4.756 8.219 18.296 +3DX C5 C5 C CR16 0 3.533 7.568 18.170 +3DX C4 C4 C CR6 0 2.425 8.019 18.887 +3DX C3 C3 C CR16 0 2.640 9.208 19.675 +3DX N1 N1 N N20 0 3.786 9.850 19.816 +3DX C11 C11 C CR6 0 1.054 7.384 18.777 +3DX C16 C16 C CR16 0 0.701 6.587 17.686 +3DX C15 C15 C CR16 0 -0.538 5.984 17.575 +3DX C14 C14 C CR6 0 -1.536 6.122 18.565 +3DX C13 C13 C CR16 0 -1.153 6.889 19.690 +3DX C12 C12 C CR16 0 0.091 7.489 19.784 +3DX N4 N4 N NH0 0 -2.859 5.455 18.454 +3DX C20 C20 C CH2 0 -3.128 4.304 17.549 +3DX C19 C19 C CH2 0 -3.912 3.205 18.243 +3DX N5 N5 N N30 0 -5.142 3.735 18.871 +3DX C21 C21 C CH3 0 -5.963 2.665 19.488 +3DX C18 C18 C CH2 0 -4.831 4.825 19.820 +3DX C17 C17 C CH2 0 -4.095 5.950 19.119 +3DX H1 H1 H H 0 8.784 9.834 18.288 +3DX H2 H2 H H 0 6.377 10.582 19.584 +3DX H3 H3 H H 0 6.166 6.426 16.514 +3DX H4 H4 H H 0 3.471 6.784 17.616 +3DX H5 H5 H H 0 1.916 9.547 20.149 +3DX H6 H6 H H 0 1.310 6.482 16.977 +3DX H7 H7 H H 0 -0.719 5.491 16.799 +3DX H8 H8 H H 0 -1.759 7.011 20.395 +3DX H9 H9 H H 0 0.283 7.997 20.552 +3DX H10 H10 H H 0 -3.631 4.615 16.766 +3DX H11 H11 H H 0 -2.287 3.924 17.230 +3DX H12 H12 H H 0 -3.342 2.781 18.924 +3DX H13 H13 H H 0 -4.151 2.519 17.578 +3DX H15 H15 H H 0 -6.210 2.002 18.806 +3DX H16 H16 H H 0 -6.784 3.051 19.864 +3DX H17 H17 H H 0 -5.456 2.220 20.204 +3DX H18 H18 H H 0 -4.277 4.484 20.559 +3DX H19 H19 H H 0 -5.665 5.180 20.204 +3DX H20 H20 H H 0 -4.687 6.351 18.447 +3DX H21 H21 H H 0 -3.879 6.644 19.770 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3DX N6 N(CC[6a]) +3DX C22 C(C[6a]C[6a]N[6a])(N) +3DX C9 C[6a](C[6a]C[5a,6a]H)(N[6a]C[6a])(CN){1|H<1>,2|C<3>} +3DX N3 N[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C){1|C<3>,1|H<1>,1|N<3>} +3DX C10 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(H){1|C<2>,1|H<1>,3|C<3>} +3DX C7 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]N[6a]H){1|H<1>,1|N<2>,2|C<3>} +3DX N2 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H){1|H<1>,1|N<2>,3|C<3>} +3DX C2 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a]){2|H<1>,3|C<3>} +3DX C8 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]N[6a]C)(H){1|N<3>,3|C<3>} +3DX C6 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<2>,1|C<3>,2|N<2>,3|H<1>} +3DX C1 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H){2|H<1>,4|C<3>} +3DX C5 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]2)(H){1|H<1>,1|N<2>,1|N<3>,4|C<3>} +3DX C4 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]2)(C[6a]N[6a]H){2|H<1>,4|C<3>} +3DX C3 C[6a](N[6a]C[5a,6a])(C[6a]C[6a]2)(H){1|H<1>,1|N<3>,3|C<3>} +3DX N1 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H){1|H<1>,4|C<3>} +3DX C11 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|N<2>,2|C<3>,4|H<1>} +3DX C16 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +3DX C15 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|C<4>} +3DX C14 C[6a](C[6a]C[6a]H)2(N[6]C[6]2){1|C<3>,2|C<4>,6|H<1>} +3DX C13 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|C<4>} +3DX C12 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +3DX N4 N[6](C[6a]C[6a]2)(C[6]C[6]HH)2{1|N<3>,2|C<3>,6|H<1>} +3DX C20 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>} +3DX C19 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +3DX N5 N[6](C[6]C[6]HH)2(CH3){1|N<3>,4|H<1>} +3DX C21 C(N[6]C[6]2)(H)3 +3DX C18 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +3DX C17 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>} +3DX H1 H(C[6a]C[5a,6a]N[6a]) +3DX H2 H(N[5a]C[5a,6a]2) +3DX H3 H(C[6a]C[5a,6a]C[6a]) +3DX H4 H(C[6a]C[5a,6a]C[6a]) +3DX H5 H(C[6a]C[6a]N[6a]) +3DX H6 H(C[6a]C[6a]2) +3DX H7 H(C[6a]C[6a]2) +3DX H8 H(C[6a]C[6a]2) +3DX H9 H(C[6a]C[6a]2) +3DX H10 H(C[6]C[6]N[6]H) +3DX H11 H(C[6]C[6]N[6]H) +3DX H12 H(C[6]C[6]N[6]H) +3DX H13 H(C[6]C[6]N[6]H) +3DX H15 H(CN[6]HH) +3DX H16 H(CN[6]HH) +3DX H17 H(CN[6]HH) +3DX H18 H(C[6]C[6]N[6]H) +3DX H19 H(C[6]C[6]N[6]H) +3DX H20 H(C[6]C[6]N[6]H) +3DX H21 H(C[6]C[6]N[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3DX N6 C22 TRIPLE n 1.149 0.0200 1.149 0.0200 -3DX C22 C9 SINGLE n 1.449 0.0100 1.449 0.0100 -3DX C9 C8 DOUBLE y 1.386 0.0100 1.386 0.0100 -3DX C9 N3 SINGLE y 1.343 0.0145 1.343 0.0145 -3DX C8 C6 SINGLE y 1.394 0.0100 1.394 0.0100 -3DX N3 C10 DOUBLE y 1.333 0.0178 1.333 0.0178 -3DX C16 C15 DOUBLE y 1.391 0.0100 1.391 0.0100 -3DX C15 C14 SINGLE y 1.404 0.0121 1.404 0.0121 -3DX C20 C19 SINGLE n 1.511 0.0100 1.511 0.0100 -3DX N4 C20 SINGLE n 1.461 0.0100 1.461 0.0100 -3DX C11 C16 SINGLE y 1.392 0.0100 1.392 0.0100 -3DX C7 C6 DOUBLE y 1.414 0.0100 1.414 0.0100 -3DX C6 C1 SINGLE y 1.440 0.0100 1.440 0.0100 -3DX C10 C7 SINGLE y 1.383 0.0100 1.383 0.0100 -3DX C1 C5 DOUBLE y 1.390 0.0100 1.390 0.0100 -3DX C5 C4 SINGLE y 1.391 0.0108 1.391 0.0108 -3DX C19 N5 SINGLE n 1.462 0.0100 1.462 0.0100 -3DX C7 N2 SINGLE y 1.381 0.0100 1.381 0.0100 -3DX C2 C1 SINGLE y 1.417 0.0193 1.417 0.0193 -3DX C14 N4 SINGLE n 1.409 0.0134 1.409 0.0134 -3DX N4 C17 SINGLE n 1.461 0.0100 1.461 0.0100 -3DX C14 C13 DOUBLE y 1.404 0.0121 1.404 0.0121 -3DX N5 C21 SINGLE n 1.462 0.0100 1.462 0.0100 -3DX N5 C18 SINGLE n 1.462 0.0100 1.462 0.0100 -3DX C4 C11 SINGLE n 1.487 0.0100 1.487 0.0100 -3DX C11 C12 DOUBLE y 1.392 0.0100 1.392 0.0100 -3DX C4 C3 DOUBLE y 1.412 0.0136 1.412 0.0136 -3DX C18 C17 SINGLE n 1.511 0.0100 1.511 0.0100 -3DX N2 C2 SINGLE y 1.364 0.0105 1.364 0.0105 -3DX C2 N1 DOUBLE y 1.337 0.0100 1.337 0.0100 -3DX C3 N1 SINGLE y 1.321 0.0127 1.321 0.0127 -3DX C13 C12 SINGLE y 1.391 0.0100 1.391 0.0100 -3DX C10 H1 SINGLE n 1.082 0.0130 0.950 0.0200 -3DX N2 H2 SINGLE n 1.016 0.0100 0.872 0.0163 -3DX C8 H3 SINGLE n 1.082 0.0130 0.943 0.0169 -3DX C5 H4 SINGLE n 1.082 0.0130 0.947 0.0200 -3DX C3 H5 SINGLE n 1.082 0.0130 0.939 0.0108 -3DX C16 H6 SINGLE n 1.082 0.0130 0.943 0.0154 -3DX C15 H7 SINGLE n 1.082 0.0130 0.940 0.0180 -3DX C13 H8 SINGLE n 1.082 0.0130 0.940 0.0180 -3DX C12 H9 SINGLE n 1.082 0.0130 0.943 0.0154 -3DX C20 H10 SINGLE n 1.089 0.0100 0.980 0.0187 -3DX C20 H11 SINGLE n 1.089 0.0100 0.980 0.0187 -3DX C19 H12 SINGLE n 1.089 0.0100 0.978 0.0109 -3DX C19 H13 SINGLE n 1.089 0.0100 0.978 0.0109 -3DX C21 H15 SINGLE n 1.089 0.0100 0.975 0.0100 -3DX C21 H16 SINGLE n 1.089 0.0100 0.975 0.0100 -3DX C21 H17 SINGLE n 1.089 0.0100 0.975 0.0100 -3DX C18 H18 SINGLE n 1.089 0.0100 0.978 0.0109 -3DX C18 H19 SINGLE n 1.089 0.0100 0.978 0.0109 -3DX C17 H20 SINGLE n 1.089 0.0100 0.980 0.0187 -3DX C17 H21 SINGLE n 1.089 0.0100 0.980 0.0187 +3DX N6 C22 TRIPLE n 1.143 0.0100 1.143 0.0100 +3DX C22 C9 SINGLE n 1.453 0.0100 1.453 0.0100 +3DX C9 C8 DOUBLE y 1.391 0.0111 1.391 0.0111 +3DX C9 N3 SINGLE y 1.347 0.0103 1.347 0.0103 +3DX C8 C6 SINGLE y 1.393 0.0106 1.393 0.0106 +3DX N3 C10 DOUBLE y 1.332 0.0137 1.332 0.0137 +3DX C16 C15 DOUBLE y 1.383 0.0101 1.383 0.0101 +3DX C15 C14 SINGLE y 1.403 0.0124 1.403 0.0124 +3DX C20 C19 SINGLE n 1.512 0.0112 1.512 0.0112 +3DX N4 C20 SINGLE n 1.457 0.0149 1.457 0.0149 +3DX C11 C16 SINGLE y 1.393 0.0100 1.393 0.0100 +3DX C7 C6 DOUBLE y 1.412 0.0100 1.412 0.0100 +3DX C6 C1 SINGLE y 1.442 0.0100 1.442 0.0100 +3DX C10 C7 SINGLE y 1.386 0.0100 1.386 0.0100 +3DX C1 C5 DOUBLE y 1.392 0.0105 1.392 0.0105 +3DX C5 C4 SINGLE y 1.389 0.0100 1.389 0.0100 +3DX C19 N5 SINGLE n 1.462 0.0119 1.462 0.0119 +3DX C7 N2 SINGLE y 1.381 0.0100 1.381 0.0100 +3DX C2 C1 SINGLE y 1.411 0.0100 1.411 0.0100 +3DX C14 N4 SINGLE n 1.402 0.0200 1.402 0.0200 +3DX N4 C17 SINGLE n 1.457 0.0149 1.457 0.0149 +3DX C14 C13 DOUBLE y 1.403 0.0124 1.403 0.0124 +3DX N5 C21 SINGLE n 1.465 0.0124 1.465 0.0124 +3DX N5 C18 SINGLE n 1.462 0.0119 1.462 0.0119 +3DX C4 C11 SINGLE n 1.486 0.0128 1.486 0.0128 +3DX C11 C12 DOUBLE y 1.393 0.0100 1.393 0.0100 +3DX C4 C3 DOUBLE y 1.419 0.0200 1.419 0.0200 +3DX C18 C17 SINGLE n 1.512 0.0112 1.512 0.0112 +3DX N2 C2 SINGLE y 1.367 0.0100 1.367 0.0100 +3DX C2 N1 DOUBLE y 1.338 0.0100 1.338 0.0100 +3DX C3 N1 SINGLE y 1.318 0.0182 1.318 0.0182 +3DX C13 C12 SINGLE y 1.383 0.0101 1.383 0.0101 +3DX C10 H1 SINGLE n 1.085 0.0150 0.949 0.0200 +3DX N2 H2 SINGLE n 1.013 0.0120 0.904 0.0200 +3DX C8 H3 SINGLE n 1.085 0.0150 0.946 0.0196 +3DX C5 H4 SINGLE n 1.085 0.0150 0.965 0.0200 +3DX C3 H5 SINGLE n 1.085 0.0150 0.930 0.0100 +3DX C16 H6 SINGLE n 1.085 0.0150 0.943 0.0149 +3DX C15 H7 SINGLE n 1.085 0.0150 0.938 0.0100 +3DX C13 H8 SINGLE n 1.085 0.0150 0.938 0.0100 +3DX C12 H9 SINGLE n 1.085 0.0150 0.943 0.0149 +3DX C20 H10 SINGLE n 1.092 0.0100 0.980 0.0165 +3DX C20 H11 SINGLE n 1.092 0.0100 0.980 0.0165 +3DX C19 H12 SINGLE n 1.092 0.0100 0.983 0.0115 +3DX C19 H13 SINGLE n 1.092 0.0100 0.983 0.0115 +3DX C21 H15 SINGLE n 1.092 0.0100 0.980 0.0200 +3DX C21 H16 SINGLE n 1.092 0.0100 0.980 0.0200 +3DX C21 H17 SINGLE n 1.092 0.0100 0.980 0.0200 +3DX C18 H18 SINGLE n 1.092 0.0100 0.983 0.0115 +3DX C18 H19 SINGLE n 1.092 0.0100 0.983 0.0115 +3DX C17 H20 SINGLE n 1.092 0.0100 0.980 0.0165 +3DX C17 H21 SINGLE n 1.092 0.0100 0.980 0.0165 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -138,96 +192,97 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3DX N6 C22 C9 177.968 1.50 -3DX C22 C9 C8 121.438 1.50 -3DX C22 C9 N3 116.837 1.50 -3DX C8 C9 N3 121.725 1.50 -3DX C9 N3 C10 118.369 1.50 -3DX N3 C10 C7 120.856 1.50 -3DX N3 C10 H1 118.466 1.50 -3DX C7 C10 H1 120.678 2.35 -3DX C6 C7 C10 120.220 1.50 -3DX C6 C7 N2 108.786 1.50 -3DX C10 C7 N2 130.994 1.50 -3DX C7 N2 C2 108.846 1.50 -3DX C7 N2 H2 125.479 1.53 -3DX C2 N2 H2 125.675 1.50 -3DX C1 C2 N2 108.274 1.50 -3DX C1 C2 N1 124.134 1.50 -3DX N2 C2 N1 127.592 1.68 -3DX C9 C8 C6 119.389 1.50 -3DX C9 C8 H3 120.692 1.50 -3DX C6 C8 H3 119.919 1.50 -3DX C8 C6 C7 119.442 1.50 -3DX C8 C6 C1 133.433 1.50 -3DX C7 C6 C1 107.126 1.50 -3DX C6 C1 C5 132.953 1.50 -3DX C6 C1 C2 106.969 1.50 -3DX C5 C1 C2 120.079 1.84 -3DX C1 C5 C4 119.551 1.50 -3DX C1 C5 H4 120.225 1.50 -3DX C4 C5 H4 120.224 1.50 -3DX C5 C4 C11 120.214 1.77 -3DX C5 C4 C3 118.980 1.51 -3DX C11 C4 C3 120.806 1.79 -3DX C4 C3 N1 122.354 1.50 -3DX C4 C3 H5 118.574 1.50 -3DX N1 C3 H5 119.072 1.50 -3DX C2 N1 C3 114.902 1.50 -3DX C16 C11 C4 121.064 1.52 -3DX C16 C11 C12 117.872 1.50 -3DX C4 C11 C12 121.064 1.52 -3DX C15 C16 C11 121.161 1.50 -3DX C15 C16 H6 119.412 1.50 -3DX C11 C16 H6 119.426 1.50 -3DX C16 C15 C14 120.359 1.50 -3DX C16 C15 H7 119.853 1.50 -3DX C14 C15 H7 119.788 1.50 -3DX C15 C14 N4 120.456 1.50 -3DX C15 C14 C13 119.087 1.78 -3DX N4 C14 C13 120.456 1.50 -3DX C14 C13 C12 120.359 1.50 -3DX C14 C13 H8 119.788 1.50 -3DX C12 C13 H8 119.853 1.50 -3DX C11 C12 C13 121.161 1.50 -3DX C11 C12 H9 119.426 1.50 -3DX C13 C12 H9 119.412 1.50 -3DX C20 N4 C14 116.983 1.81 -3DX C20 N4 C17 110.693 1.50 -3DX C14 N4 C17 116.983 1.81 -3DX C19 C20 N4 110.635 1.50 -3DX C19 C20 H10 109.514 1.50 -3DX C19 C20 H11 109.514 1.50 -3DX N4 C20 H10 109.558 1.50 -3DX N4 C20 H11 109.558 1.50 -3DX H10 C20 H11 108.196 1.50 -3DX C20 C19 N5 110.838 1.50 -3DX C20 C19 H12 109.482 1.50 -3DX C20 C19 H13 109.482 1.50 -3DX N5 C19 H12 109.480 1.50 -3DX N5 C19 H13 109.480 1.50 -3DX H12 C19 H13 108.187 1.50 -3DX C19 N5 C21 110.746 1.50 -3DX C19 N5 C18 109.130 1.50 -3DX C21 N5 C18 110.746 1.50 -3DX N5 C21 H15 109.526 1.50 -3DX N5 C21 H16 109.526 1.50 -3DX N5 C21 H17 109.526 1.50 -3DX H15 C21 H16 109.428 1.50 -3DX H15 C21 H17 109.428 1.50 -3DX H16 C21 H17 109.428 1.50 -3DX N5 C18 C17 110.838 1.50 -3DX N5 C18 H18 109.480 1.50 -3DX N5 C18 H19 109.480 1.50 -3DX C17 C18 H18 109.482 1.50 -3DX C17 C18 H19 109.482 1.50 -3DX H18 C18 H19 108.187 1.50 -3DX N4 C17 C18 110.635 1.50 -3DX N4 C17 H20 109.558 1.50 -3DX N4 C17 H21 109.558 1.50 -3DX C18 C17 H20 109.514 1.50 -3DX C18 C17 H21 109.514 1.50 -3DX H20 C17 H21 108.196 1.50 +3DX N6 C22 C9 180.000 3.00 +3DX C22 C9 C8 121.128 1.50 +3DX C22 C9 N3 117.313 2.86 +3DX C8 C9 N3 121.559 2.00 +3DX C9 N3 C10 118.398 2.29 +3DX N3 C10 C7 121.226 1.50 +3DX N3 C10 H1 117.159 3.00 +3DX C7 C10 H1 121.615 3.00 +3DX C6 C7 C10 119.893 1.50 +3DX C6 C7 N2 108.719 1.50 +3DX C10 C7 N2 131.388 1.50 +3DX C7 N2 C2 108.674 1.50 +3DX C7 N2 H2 125.695 2.61 +3DX C2 N2 H2 125.631 1.50 +3DX C1 C2 N2 109.640 1.50 +3DX C1 C2 N1 124.226 1.50 +3DX N2 C2 N1 126.134 1.50 +3DX C9 C8 C6 119.428 1.73 +3DX C9 C8 H3 120.309 1.50 +3DX C6 C8 H3 120.263 3.00 +3DX C8 C6 C7 119.496 1.50 +3DX C8 C6 C1 133.505 2.10 +3DX C7 C6 C1 107.000 1.50 +3DX C6 C1 C5 136.572 2.10 +3DX C6 C1 C2 105.968 1.50 +3DX C5 C1 C2 117.460 1.50 +3DX C1 C5 C4 119.534 1.50 +3DX C1 C5 H4 120.289 1.50 +3DX C4 C5 H4 120.176 1.50 +3DX C5 C4 C11 121.837 2.02 +3DX C5 C4 C3 118.205 1.50 +3DX C11 C4 C3 119.958 1.50 +3DX C4 C3 N1 125.619 1.50 +3DX C4 C3 H5 117.169 1.50 +3DX N1 C3 H5 117.212 1.50 +3DX C2 N1 C3 114.956 1.50 +3DX C16 C11 C4 121.105 1.50 +3DX C16 C11 C12 117.790 1.50 +3DX C4 C11 C12 121.105 1.50 +3DX C15 C16 C11 121.317 1.50 +3DX C15 C16 H6 119.393 1.50 +3DX C11 C16 H6 119.290 1.50 +3DX C16 C15 C14 120.239 1.64 +3DX C16 C15 H7 119.891 1.50 +3DX C14 C15 H7 119.870 1.50 +3DX C15 C14 N4 120.451 1.83 +3DX C15 C14 C13 119.098 3.00 +3DX N4 C14 C13 120.451 1.83 +3DX C14 C13 C12 120.239 1.64 +3DX C14 C13 H8 119.870 1.50 +3DX C12 C13 H8 119.891 1.50 +3DX C11 C12 C13 121.317 1.50 +3DX C11 C12 H9 119.290 1.50 +3DX C13 C12 H9 119.393 1.50 +3DX C20 N4 C14 122.251 3.00 +3DX C20 N4 C17 115.499 2.00 +3DX C14 N4 C17 122.251 3.00 +3DX C19 C20 N4 110.434 1.50 +3DX C19 C20 H10 109.538 1.50 +3DX C19 C20 H11 109.538 1.50 +3DX N4 C20 H10 109.592 1.50 +3DX N4 C20 H11 109.592 1.50 +3DX H10 C20 H11 108.159 1.50 +3DX C20 C19 N5 110.904 1.50 +3DX C20 C19 H12 109.480 1.50 +3DX C20 C19 H13 109.480 1.50 +3DX N5 C19 H12 109.438 1.50 +3DX N5 C19 H13 109.438 1.50 +3DX H12 C19 H13 108.210 1.50 +3DX C19 N5 C21 110.681 1.50 +3DX C19 N5 C18 109.327 1.83 +3DX C21 N5 C18 110.681 1.50 +3DX N5 C21 H15 109.514 1.50 +3DX N5 C21 H16 109.514 1.50 +3DX N5 C21 H17 109.514 1.50 +3DX H15 C21 H16 109.444 1.72 +3DX H15 C21 H17 109.444 1.72 +3DX H16 C21 H17 109.444 1.72 +3DX N5 C18 C17 110.904 1.50 +3DX N5 C18 H18 109.438 1.50 +3DX N5 C18 H19 109.438 1.50 +3DX C17 C18 H18 109.480 1.50 +3DX C17 C18 H19 109.480 1.50 +3DX H18 C18 H19 108.210 1.50 +3DX N4 C17 C18 110.434 1.50 +3DX N4 C17 H20 109.592 1.50 +3DX N4 C17 H21 109.592 1.50 +3DX C18 C17 H20 109.538 1.50 +3DX C18 C17 H21 109.538 1.50 +3DX H20 C17 H21 108.159 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -238,37 +293,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3DX const_45 C6 C1 C5 C4 180.000 10.0 2 -3DX const_49 C11 C4 C5 C1 180.000 10.0 2 -3DX const_51 N1 C3 C4 C5 0.000 10.0 2 -3DX sp2_sp2_5 C16 C11 C4 C5 180.000 5.0 2 -3DX const_55 C4 C3 N1 C2 0.000 10.0 2 -3DX const_21 C4 C11 C16 C15 180.000 10.0 2 -3DX const_71 C16 C11 C12 C13 0.000 10.0 2 -3DX const_23 C14 C15 C16 C11 0.000 10.0 2 -3DX const_29 N4 C14 C15 C16 180.000 10.0 2 -3DX const_31 C12 C13 C14 C15 0.000 10.0 2 -3DX sp2_sp2_1 C15 C14 N4 C20 180.000 5.0 2 -3DX const_35 C11 C12 C13 C14 0.000 10.0 2 -3DX other_tor_1 N6 C22 C9 C8 90.000 10.0 1 -3DX sp2_sp3_4 C14 N4 C20 C19 180.000 10.0 6 -3DX sp2_sp3_7 C20 N4 C17 C18 0.000 10.0 6 -3DX sp3_sp3_1 N5 C19 C20 N4 -60.000 10.0 3 -3DX sp3_sp3_11 C20 C19 N5 C21 180.000 10.0 3 -3DX sp3_sp3_32 H15 C21 N5 C19 -60.000 10.0 3 -3DX sp3_sp3_17 C17 C18 N5 C21 60.000 10.0 3 -3DX sp3_sp3_22 N4 C17 C18 N5 60.000 10.0 3 -3DX const_66 C22 C9 N3 C10 180.000 10.0 2 -3DX const_sp2_sp2_2 C6 C8 C9 C22 180.000 5.0 2 -3DX const_17 C7 C10 N3 C9 0.000 10.0 2 -3DX const_13 N3 C10 C7 C6 0.000 10.0 2 -3DX const_67 C6 C7 N2 C2 0.000 10.0 2 -3DX const_sp2_sp2_9 C8 C6 C7 C10 0.000 5.0 2 -3DX const_61 C1 C2 N2 C7 0.000 10.0 2 -3DX const_39 C6 C1 C2 N2 0.000 10.0 2 -3DX const_75 C1 C2 N1 C3 0.000 10.0 2 -3DX const_sp2_sp2_5 C7 C6 C8 C9 0.000 5.0 2 -3DX const_60 C5 C1 C6 C8 0.000 10.0 2 +3DX const_0 C6 C1 C5 C4 180.000 0.0 1 +3DX const_1 C11 C4 C5 C1 180.000 0.0 1 +3DX const_2 N1 C3 C4 C5 0.000 0.0 1 +3DX sp2_sp2_1 C16 C11 C4 C5 180.000 5.0 2 +3DX const_3 C4 C3 N1 C2 0.000 0.0 1 +3DX const_4 C4 C11 C16 C15 180.000 0.0 1 +3DX const_5 C16 C11 C12 C13 0.000 0.0 1 +3DX const_6 C14 C15 C16 C11 0.000 0.0 1 +3DX const_7 N4 C14 C15 C16 180.000 0.0 1 +3DX const_8 C12 C13 C14 C15 0.000 0.0 1 +3DX sp2_sp2_2 C15 C14 N4 C20 180.000 5.0 2 +3DX const_9 C11 C12 C13 C14 0.000 0.0 1 +3DX sp2_sp3_1 C14 N4 C20 C19 180.000 20.0 6 +3DX sp2_sp3_2 C20 N4 C17 C18 0.000 20.0 6 +3DX sp3_sp3_1 N5 C19 C20 N4 -60.000 10.0 3 +3DX sp3_sp3_2 C20 C19 N5 C21 180.000 10.0 3 +3DX sp3_sp3_3 H15 C21 N5 C19 -60.000 10.0 3 +3DX sp3_sp3_4 C17 C18 N5 C21 60.000 10.0 3 +3DX sp3_sp3_5 N4 C17 C18 N5 60.000 10.0 3 +3DX const_10 C22 C9 N3 C10 180.000 0.0 1 +3DX const_11 C6 C8 C9 C22 180.000 0.0 1 +3DX const_12 C7 C10 N3 C9 0.000 0.0 1 +3DX const_13 N3 C10 C7 C6 0.000 0.0 1 +3DX const_14 C6 C7 N2 C2 0.000 0.0 1 +3DX const_15 C8 C6 C7 C10 0.000 0.0 1 +3DX const_16 C1 C2 N2 C7 0.000 0.0 1 +3DX const_17 C6 C1 C2 N2 0.000 0.0 1 +3DX const_18 C1 C2 N1 C3 0.000 0.0 1 +3DX const_19 C7 C6 C8 C9 0.000 0.0 1 +3DX const_20 C5 C1 C6 C8 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -277,63 +332,117 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -3DX chir_1 N5 C19 C18 C21 both +3DX chir_1 N5 C19 C18 C21 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3DX plan-1 C1 0.020 -3DX plan-1 C10 0.020 -3DX plan-1 C11 0.020 -3DX plan-1 C2 0.020 -3DX plan-1 C22 0.020 -3DX plan-1 C3 0.020 -3DX plan-1 C4 0.020 -3DX plan-1 C5 0.020 -3DX plan-1 C6 0.020 -3DX plan-1 C7 0.020 -3DX plan-1 C8 0.020 -3DX plan-1 C9 0.020 -3DX plan-1 H1 0.020 -3DX plan-1 H2 0.020 -3DX plan-1 H3 0.020 -3DX plan-1 H4 0.020 -3DX plan-1 H5 0.020 -3DX plan-1 N1 0.020 -3DX plan-1 N2 0.020 -3DX plan-1 N3 0.020 -3DX plan-2 C11 0.020 -3DX plan-2 C12 0.020 -3DX plan-2 C13 0.020 -3DX plan-2 C14 0.020 -3DX plan-2 C15 0.020 -3DX plan-2 C16 0.020 -3DX plan-2 C4 0.020 -3DX plan-2 H6 0.020 -3DX plan-2 H7 0.020 -3DX plan-2 H8 0.020 -3DX plan-2 H9 0.020 -3DX plan-2 N4 0.020 +3DX plan-1 C1 0.020 +3DX plan-1 C11 0.020 +3DX plan-1 C2 0.020 +3DX plan-1 C3 0.020 +3DX plan-1 C4 0.020 +3DX plan-1 C5 0.020 +3DX plan-1 C6 0.020 +3DX plan-1 H4 0.020 +3DX plan-1 H5 0.020 +3DX plan-1 N1 0.020 +3DX plan-1 N2 0.020 +3DX plan-2 C1 0.020 +3DX plan-2 C10 0.020 +3DX plan-2 C2 0.020 +3DX plan-2 C5 0.020 +3DX plan-2 C6 0.020 +3DX plan-2 C7 0.020 +3DX plan-2 C8 0.020 +3DX plan-2 H2 0.020 +3DX plan-2 N1 0.020 +3DX plan-2 N2 0.020 +3DX plan-3 C11 0.020 +3DX plan-3 C12 0.020 +3DX plan-3 C13 0.020 +3DX plan-3 C14 0.020 +3DX plan-3 C15 0.020 +3DX plan-3 C16 0.020 +3DX plan-3 C4 0.020 +3DX plan-3 H6 0.020 +3DX plan-3 H7 0.020 +3DX plan-3 H8 0.020 +3DX plan-3 H9 0.020 +3DX plan-3 N4 0.020 +3DX plan-4 C1 0.020 +3DX plan-4 C10 0.020 +3DX plan-4 C22 0.020 +3DX plan-4 C6 0.020 +3DX plan-4 C7 0.020 +3DX plan-4 C8 0.020 +3DX plan-4 C9 0.020 +3DX plan-4 H1 0.020 +3DX plan-4 H3 0.020 +3DX plan-4 N2 0.020 +3DX plan-4 N3 0.020 +3DX plan-5 C14 0.020 +3DX plan-5 C17 0.020 +3DX plan-5 C20 0.020 +3DX plan-5 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3DX ring-1 C2 YES +3DX ring-1 C1 YES +3DX ring-1 C5 YES +3DX ring-1 C4 YES +3DX ring-1 C3 YES +3DX ring-1 N1 YES +3DX ring-2 C7 YES +3DX ring-2 N2 YES +3DX ring-2 C2 YES +3DX ring-2 C6 YES +3DX ring-2 C1 YES +3DX ring-3 C11 YES +3DX ring-3 C16 YES +3DX ring-3 C15 YES +3DX ring-3 C14 YES +3DX ring-3 C13 YES +3DX ring-3 C12 YES +3DX ring-4 N4 NO +3DX ring-4 C20 NO +3DX ring-4 C19 NO +3DX ring-4 N5 NO +3DX ring-4 C18 NO +3DX ring-4 C17 NO +3DX ring-5 C9 YES +3DX ring-5 N3 YES +3DX ring-5 C10 YES +3DX ring-5 C7 YES +3DX ring-5 C8 YES +3DX ring-5 C6 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3DX SMILES ACDLabs 12.01 N#Cc5ncc2c(c1cc(cnc1n2)c3ccc(cc3)N4CCN(C)CC4)c5 -3DX InChI InChI 1.03 InChI=1S/C22H20N6/c1-27-6-8-28(9-7-27)18-4-2-15(3-5-18)16-10-20-19-11-17(12-23)24-14-21(19)26-22(20)25-13-16/h2-5,10-11,13-14H,6-9H2,1H3,(H,25,26) -3DX InChIKey InChI 1.03 PVRJSOWSQUNARV-UHFFFAOYSA-N -3DX SMILES_CANONICAL CACTVS 3.385 CN1CCN(CC1)c2ccc(cc2)c3cnc4[nH]c5cnc(cc5c4c3)C#N -3DX SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(cc2)c3cnc4[nH]c5cnc(cc5c4c3)C#N -3DX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CN1CCN(CC1)c2ccc(cc2)c3cc4c5cc(ncc5[nH]c4nc3)C#N -3DX SMILES "OpenEye OEToolkits" 1.7.6 CN1CCN(CC1)c2ccc(cc2)c3cc4c5cc(ncc5[nH]c4nc3)C#N +3DX SMILES ACDLabs 12.01 "N#Cc5ncc2c(c1cc(cnc1n2)c3ccc(cc3)N4CCN(C)CC4)c5" +3DX InChI InChI 1.03 "InChI=1S/C22H20N6/c1-27-6-8-28(9-7-27)18-4-2-15(3-5-18)16-10-20-19-11-17(12-23)24-14-21(19)26-22(20)25-13-16/h2-5,10-11,13-14H,6-9H2,1H3,(H,25,26)" +3DX InChIKey InChI 1.03 PVRJSOWSQUNARV-UHFFFAOYSA-N +3DX SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2ccc(cc2)c3cnc4[nH]c5cnc(cc5c4c3)C#N" +3DX SMILES CACTVS 3.385 "CN1CCN(CC1)c2ccc(cc2)c3cnc4[nH]c5cnc(cc5c4c3)C#N" +3DX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1CCN(CC1)c2ccc(cc2)c3cc4c5cc(ncc5[nH]c4nc3)C#N" +3DX SMILES "OpenEye OEToolkits" 1.7.6 "CN1CCN(CC1)c2ccc(cc2)c3cc4c5cc(ncc5[nH]c4nc3)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3DX acedrg 243 "dictionary generator" -3DX acedrg_database 11 "data source" -3DX rdkit 2017.03.2 "Chemoinformatics tool" -3DX refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3DX acedrg 326 "dictionary generator" +3DX acedrg_database 12 "data source" +3DX rdkit 2023.03.3 "Chemoinformatics tool" +3DX servalcat 0.4.120 'optimization tool' diff --git a/3/3E8.cif b/3/3E8.cif index e6d90901d..c09dbb8cf 100644 --- a/3/3E8.cif +++ b/3/3E8.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,163 +7,235 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3E8 3E8 3-[1-(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}benzyl)-6-oxo-1,6-dihydropyridazin-3-yl]benzonitrile NON-POLYMER 65 37 . -# +3E8 3E8 "3-[1-(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}benzyl)-6-oxo-1,6-dihydropyridazin-3-yl]benzonitrile" NON-POLYMER 65 37 . + data_comp_3E8 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3E8 C1 C CR6 0 107.664 17.423 141.578 -3E8 C2 C CR16 0 107.637 16.114 142.064 -3E8 C3 C CR16 0 108.806 17.853 140.900 -3E8 C4 C CR6 0 108.725 15.260 141.872 -3E8 C5 C CR16 0 109.885 17.003 140.709 -3E8 C6 C CR16 0 109.850 15.711 141.191 -3E8 C7 C CR6 0 106.504 18.342 141.785 -3E8 C8 C CR16 0 105.750 18.352 142.959 -3E8 C12 C CR6 0 104.374 20.138 142.016 -3E8 C15 C CR16 0 105.329 23.400 139.881 -3E8 C16 C CR16 0 107.270 22.010 139.724 -3E8 C17 C CR16 0 106.144 24.521 139.937 -3E8 C18 C CR6 0 108.117 23.124 139.777 -3E8 C19 C CR16 0 107.524 24.386 139.886 -3E8 N22 N NRD6 0 110.094 21.752 139.417 -3E8 C23 C CR16 0 111.700 23.890 139.958 -3E8 C24 C CR16 0 111.429 21.608 139.379 -3E8 O26 O O2 0 113.619 22.380 139.571 -3E8 C30 C CH2 0 116.236 22.243 138.240 -3E8 C31 C CH2 0 116.284 21.818 140.703 -3E8 C32 C CH2 0 117.628 21.643 138.141 -3E8 C33 C CH2 0 117.674 21.227 140.543 -3E8 C35 C CH3 0 119.189 19.997 139.063 -3E8 C36 C CSP 0 108.679 13.910 142.380 -3E8 N37 N NSP 0 108.651 12.851 142.824 -3E8 N9 N NRD6 0 106.224 19.157 140.791 -3E8 N11 N NR6 0 105.191 20.038 140.895 -3E8 O27 O O 0 103.444 20.960 142.052 -3E8 C10 C CR16 0 104.690 19.239 143.080 -3E8 C13 C CH2 0 105.002 20.904 139.714 -3E8 C14 C CR6 0 105.881 22.131 139.774 -3E8 C20 C CR6 0 109.603 22.966 139.726 -3E8 C25 C CR6 0 112.279 22.668 139.645 -3E8 N21 N NRD6 0 110.364 24.041 140.002 -3E8 C28 C CH2 0 114.583 23.426 139.747 -3E8 C29 C CH1 0 115.980 22.856 139.619 -3E8 N34 N NT 0 117.854 20.639 139.200 -3E8 H1 H H 0 106.877 15.804 142.526 -3E8 H2 H H 0 108.847 18.732 140.565 -3E8 H3 H H 0 110.649 17.311 140.246 -3E8 H4 H H 0 110.586 15.140 141.058 -3E8 H5 H H 0 105.954 17.759 143.668 -3E8 H6 H H 0 104.391 23.503 139.916 -3E8 H7 H H 0 107.643 21.150 139.651 -3E8 H8 H H 0 105.757 25.380 140.009 -3E8 H9 H H 0 108.063 25.160 139.925 -3E8 H10 H H 0 112.248 24.639 140.148 -3E8 H11 H H 0 111.794 20.761 139.163 -3E8 H12 H H 0 116.136 22.931 137.552 -3E8 H13 H H 0 115.577 21.543 138.061 -3E8 H14 H H 0 116.215 22.236 141.585 -3E8 H15 H H 0 115.627 21.095 140.663 -3E8 H16 H H 0 117.737 21.221 137.271 -3E8 H17 H H 0 118.293 22.348 138.220 -3E8 H18 H H 0 117.812 20.538 141.216 -3E8 H19 H H 0 118.341 21.922 140.680 -3E8 H20 H H 0 119.704 20.116 139.883 -3E8 H21 H H 0 119.678 20.395 138.319 -3E8 H22 H H 0 119.072 19.044 138.895 -3E8 H23 H H 0 104.173 19.251 143.871 -3E8 H24 H H 0 104.062 21.173 139.649 -3E8 H25 H H 0 105.222 20.390 138.907 -3E8 H26 H H 0 114.471 23.832 140.629 -3E8 H27 H H 0 114.443 24.120 139.074 -3E8 H28 H H 0 116.622 23.598 139.735 +3E8 C1 C1 C CR6 0 107.581 17.464 141.714 +3E8 C2 C2 C CR16 0 107.732 16.292 142.460 +3E8 C3 C3 C CR16 0 108.652 17.837 140.898 +3E8 C4 C4 C CR6 0 108.908 15.553 142.424 +3E8 C5 C5 C CR16 0 109.828 17.104 140.865 +3E8 C6 C6 C CR16 0 109.964 15.958 141.622 +3E8 C7 C7 C CR6 0 106.317 18.268 141.726 +3E8 C8 C8 C CR16 0 105.340 18.179 142.726 +3E8 C12 C12 C CR6 0 104.058 19.902 141.607 +3E8 C15 C15 C CR16 0 105.361 23.291 140.047 +3E8 C16 C16 C CR16 0 107.315 21.968 139.675 +3E8 C17 C17 C CR16 0 106.154 24.403 140.261 +3E8 C18 C18 C CR6 0 108.149 23.075 139.891 +3E8 C19 C19 C CR16 0 107.538 24.302 140.185 +3E8 N22 N22 N N20 0 110.158 21.756 139.495 +3E8 C23 C23 C CR16 0 111.697 23.928 140.000 +3E8 C24 C24 C CR16 0 111.487 21.660 139.430 +3E8 O26 O26 O O 0 113.675 22.500 139.579 +3E8 C30 C30 C CH2 0 116.324 22.321 138.165 +3E8 C31 C31 C CH2 0 116.371 21.662 140.592 +3E8 C32 C32 C CH2 0 117.702 21.694 137.982 +3E8 C33 C33 C CH2 0 117.748 21.041 140.384 +3E8 C35 C35 C CH3 0 119.283 19.938 138.764 +3E8 C36 C36 C CSP 0 109.023 14.359 143.226 +3E8 N37 N37 N NSP 0 109.114 13.414 143.863 +3E8 N9 N9 N N20 0 106.185 19.138 140.753 +3E8 N11 N11 N NH0 0 105.085 19.929 140.678 +3E8 O27 O27 O O 0 103.067 20.648 141.505 +3E8 C10 C10 C CR16 0 104.239 18.952 142.676 +3E8 C13 C13 C CH2 0 105.069 20.843 139.520 +3E8 C14 C14 C CR6 0 105.930 22.063 139.754 +3E8 C20 C20 C CR6 0 109.636 22.952 139.810 +3E8 C25 C25 C CR6 0 112.322 22.733 139.679 +3E8 N21 N21 N N20 0 110.371 24.044 140.069 +3E8 C28 C28 C CH2 0 114.732 23.450 139.805 +3E8 C29 C29 C CH1 0 116.098 22.812 139.607 +3E8 N34 N34 N N30 0 117.943 20.595 138.968 +3E8 H1 H1 H H 0 107.028 15.999 143.012 +3E8 H2 H2 H H 0 108.592 18.618 140.378 +3E8 H3 H3 H H 0 110.543 17.390 140.313 +3E8 H4 H4 H H 0 110.765 15.460 141.591 +3E8 H5 H5 H H 0 105.431 17.558 143.446 +3E8 H6 H6 H H 0 104.422 23.370 140.100 +3E8 H7 H7 H H 0 107.696 21.129 139.480 +3E8 H8 H8 H H 0 105.754 25.235 140.460 +3E8 H9 H9 H H 0 108.062 25.069 140.334 +3E8 H10 H10 H H 0 112.209 24.682 140.176 +3E8 H11 H11 H H 0 111.860 20.838 139.211 +3E8 H12 H12 H H 0 115.637 21.657 137.930 +3E8 H13 H13 H H 0 116.234 23.079 137.545 +3E8 H14 H14 H H 0 115.687 20.963 140.484 +3E8 H15 H15 H H 0 116.311 22.000 141.514 +3E8 H16 H16 H H 0 118.388 22.383 138.082 +3E8 H17 H17 H H 0 117.769 21.336 137.077 +3E8 H18 H18 H H 0 118.437 21.693 140.622 +3E8 H19 H19 H H 0 117.844 20.275 140.980 +3E8 H20 H20 H H 0 119.341 19.584 137.850 +3E8 H21 H21 H H 0 119.388 19.196 139.399 +3E8 H22 H22 H H 0 120.003 20.591 138.906 +3E8 H23 H23 H H 0 103.576 18.879 143.345 +3E8 H24 H24 H H 0 105.402 20.362 138.737 +3E8 H25 H25 H H 0 104.151 21.118 139.329 +3E8 H26 H26 H H 0 114.660 23.815 140.719 +3E8 H27 H27 H H 0 114.625 24.217 139.194 +3E8 H28 H28 H H 0 116.773 23.524 139.787 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3E8 C1 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)2{1|C<2>,1|N<3>,2|C<3>,2|H<1>} +3E8 C2 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|H<1>} +3E8 C3 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +3E8 C4 C[6a](C[6a]C[6a]H)2(CN){1|H<1>,2|C<3>} +3E8 C5 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|C<3>} +3E8 C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +3E8 C7 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]N[6a]){1|C<4>,3|C<3>,3|H<1>} +3E8 C8 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|N<3>,1|O<1>,2|C<3>} +3E8 C12 C[6a](C[6a]C[6a]H)(N[6a]N[6a]C)(O){1|C<3>,1|H<1>} +3E8 C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +3E8 C16 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){1|C<3>,2|H<1>,2|N<2>} +3E8 C17 C[6a](C[6a]C[6a]H)2(H){1|C<4>,2|C<3>} +3E8 C18 C[6a](C[6a]C[6a]H)2(C[6a]N[6a]2){1|C<4>,1|H<1>,3|C<3>} +3E8 C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>,2|N<2>} +3E8 N22 N[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H){1|O<2>,3|C<3>} +3E8 C23 C[6a](C[6a]C[6a]O)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<2>} +3E8 C24 C[6a](C[6a]C[6a]O)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<2>} +3E8 O26 O(C[6a]C[6a]2)(CC[6]HH) +3E8 C30 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +3E8 C31 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +3E8 C32 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{2|C<4>,3|H<1>} +3E8 C33 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{2|C<4>,3|H<1>} +3E8 C35 C(N[6]C[6]2)(H)3 +3E8 C36 C(C[6a]C[6a]2)(N) +3E8 N37 N(CC[6a]) +3E8 N9 N[6a](C[6a]C[6a]2)(N[6a]C[6a]C){1|H<1>,1|O<1>,3|C<3>} +3E8 N11 N[6a](C[6a]C[6a]O)(N[6a]C[6a])(CC[6a]HH){1|H<1>,2|C<3>} +3E8 O27 O(C[6a]C[6a]N[6a]) +3E8 C10 C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|N<2>} +3E8 C13 C(N[6a]C[6a]N[6a])(C[6a]C[6a]2)(H)2 +3E8 C14 C[6a](C[6a]C[6a]H)2(CN[6a]HH){1|H<1>,2|C<3>} +3E8 C20 C[6a](C[6a]C[6a]2)(N[6a]C[6a])2{3|C<3>,4|H<1>} +3E8 C25 C[6a](C[6a]N[6a]H)2(OC){1|C<3>} +3E8 N21 N[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H){1|O<2>,3|C<3>} +3E8 C28 C(C[6]C[6]2H)(OC[6a])(H)2 +3E8 C29 C[6](C[6]C[6]HH)2(CHHO)(H){1|N<3>,4|H<1>} +3E8 N34 N[6](C[6]C[6]HH)2(CH3){1|C<4>,4|H<1>} +3E8 H1 H(C[6a]C[6a]2) +3E8 H2 H(C[6a]C[6a]2) +3E8 H3 H(C[6a]C[6a]2) +3E8 H4 H(C[6a]C[6a]2) +3E8 H5 H(C[6a]C[6a]2) +3E8 H6 H(C[6a]C[6a]2) +3E8 H7 H(C[6a]C[6a]2) +3E8 H8 H(C[6a]C[6a]2) +3E8 H9 H(C[6a]C[6a]2) +3E8 H10 H(C[6a]C[6a]N[6a]) +3E8 H11 H(C[6a]C[6a]N[6a]) +3E8 H12 H(C[6]C[6]2H) +3E8 H13 H(C[6]C[6]2H) +3E8 H14 H(C[6]C[6]2H) +3E8 H15 H(C[6]C[6]2H) +3E8 H16 H(C[6]C[6]N[6]H) +3E8 H17 H(C[6]C[6]N[6]H) +3E8 H18 H(C[6]C[6]N[6]H) +3E8 H19 H(C[6]C[6]N[6]H) +3E8 H20 H(CN[6]HH) +3E8 H21 H(CN[6]HH) +3E8 H22 H(CN[6]HH) +3E8 H23 H(C[6a]C[6a]2) +3E8 H24 H(CC[6a]N[6a]H) +3E8 H25 H(CC[6a]N[6a]H) +3E8 H26 H(CC[6]HO) +3E8 H27 H(CC[6]HO) +3E8 H28 H(C[6]C[6]2C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3E8 C30 C32 SINGLE n 1.517 0.0100 1.517 0.0100 -3E8 C30 C29 SINGLE n 1.529 0.0100 1.529 0.0100 -3E8 C32 N34 SINGLE n 1.467 0.0155 1.467 0.0155 -3E8 O26 C25 SINGLE n 1.368 0.0100 1.368 0.0100 -3E8 O26 C28 SINGLE n 1.431 0.0100 1.431 0.0100 -3E8 C24 C25 SINGLE y 1.382 0.0100 1.382 0.0100 -3E8 N22 C24 DOUBLE y 1.338 0.0125 1.338 0.0125 -3E8 C23 C25 DOUBLE y 1.382 0.0100 1.382 0.0100 -3E8 N22 C20 SINGLE y 1.339 0.0100 1.339 0.0100 -3E8 C28 C29 SINGLE n 1.512 0.0100 1.512 0.0100 -3E8 C23 N21 SINGLE y 1.338 0.0125 1.338 0.0125 -3E8 C31 C29 SINGLE n 1.529 0.0100 1.529 0.0100 -3E8 C20 N21 DOUBLE y 1.339 0.0100 1.339 0.0100 -3E8 C18 C20 SINGLE n 1.486 0.0100 1.486 0.0100 -3E8 C16 C18 DOUBLE y 1.394 0.0100 1.394 0.0100 -3E8 C16 C14 SINGLE y 1.391 0.0100 1.391 0.0100 -3E8 C18 C19 SINGLE y 1.391 0.0100 1.391 0.0100 -3E8 C35 N34 SINGLE n 1.469 0.0198 1.469 0.0198 -3E8 C33 N34 SINGLE n 1.467 0.0155 1.467 0.0155 -3E8 C13 C14 SINGLE n 1.509 0.0100 1.509 0.0100 -3E8 N11 C13 SINGLE n 1.472 0.0100 1.472 0.0100 -3E8 C3 C5 DOUBLE y 1.384 0.0100 1.384 0.0100 -3E8 C5 C6 SINGLE y 1.377 0.0100 1.377 0.0100 -3E8 C15 C14 DOUBLE y 1.386 0.0100 1.386 0.0100 -3E8 C1 C3 SINGLE y 1.391 0.0100 1.391 0.0100 -3E8 C17 C19 DOUBLE y 1.384 0.0100 1.384 0.0100 -3E8 C4 C6 DOUBLE y 1.386 0.0100 1.386 0.0100 -3E8 C31 C33 SINGLE n 1.517 0.0100 1.517 0.0100 -3E8 C15 C17 SINGLE y 1.383 0.0105 1.383 0.0105 -3E8 N9 N11 SINGLE y 1.356 0.0110 1.356 0.0110 -3E8 C7 N9 DOUBLE y 1.311 0.0100 1.311 0.0100 -3E8 C12 N11 SINGLE y 1.383 0.0107 1.383 0.0107 -3E8 C1 C7 SINGLE n 1.490 0.0100 1.490 0.0100 -3E8 C1 C2 DOUBLE y 1.391 0.0108 1.391 0.0108 -3E8 C2 C4 SINGLE y 1.393 0.0100 1.393 0.0100 -3E8 C4 C36 SINGLE n 1.443 0.0100 1.443 0.0100 -3E8 C7 C8 SINGLE y 1.387 0.0138 1.387 0.0138 -3E8 C36 N37 TRIPLE n 1.149 0.0200 1.149 0.0200 -3E8 C12 O27 DOUBLE n 1.240 0.0100 1.240 0.0100 -3E8 C12 C10 SINGLE y 1.424 0.0136 1.424 0.0136 -3E8 C8 C10 DOUBLE y 1.384 0.0100 1.384 0.0100 -3E8 C2 H1 SINGLE n 1.082 0.0130 0.942 0.0131 -3E8 C3 H2 SINGLE n 1.082 0.0130 0.942 0.0186 -3E8 C5 H3 SINGLE n 1.082 0.0130 0.945 0.0124 -3E8 C6 H4 SINGLE n 1.082 0.0130 0.941 0.0168 -3E8 C8 H5 SINGLE n 1.082 0.0130 0.947 0.0200 -3E8 C15 H6 SINGLE n 1.082 0.0130 0.944 0.0174 -3E8 C16 H7 SINGLE n 1.082 0.0130 0.944 0.0200 -3E8 C17 H8 SINGLE n 1.082 0.0130 0.945 0.0184 -3E8 C19 H9 SINGLE n 1.082 0.0130 0.945 0.0148 -3E8 C23 H10 SINGLE n 1.082 0.0130 0.947 0.0102 -3E8 C24 H11 SINGLE n 1.082 0.0130 0.947 0.0102 -3E8 C30 H12 SINGLE n 1.089 0.0100 0.978 0.0101 -3E8 C30 H13 SINGLE n 1.089 0.0100 0.978 0.0101 -3E8 C31 H14 SINGLE n 1.089 0.0100 0.978 0.0101 -3E8 C31 H15 SINGLE n 1.089 0.0100 0.978 0.0101 -3E8 C32 H16 SINGLE n 1.089 0.0100 0.973 0.0129 -3E8 C32 H17 SINGLE n 1.089 0.0100 0.973 0.0129 -3E8 C33 H18 SINGLE n 1.089 0.0100 0.973 0.0129 -3E8 C33 H19 SINGLE n 1.089 0.0100 0.973 0.0129 -3E8 C35 H20 SINGLE n 1.089 0.0100 0.975 0.0100 -3E8 C35 H21 SINGLE n 1.089 0.0100 0.975 0.0100 -3E8 C35 H22 SINGLE n 1.089 0.0100 0.975 0.0100 -3E8 C10 H23 SINGLE n 1.082 0.0130 0.945 0.0196 -3E8 C13 H24 SINGLE n 1.089 0.0100 0.980 0.0138 -3E8 C13 H25 SINGLE n 1.089 0.0100 0.980 0.0138 -3E8 C28 H26 SINGLE n 1.089 0.0100 0.977 0.0100 -3E8 C28 H27 SINGLE n 1.089 0.0100 0.977 0.0100 -3E8 C29 H28 SINGLE n 1.089 0.0100 0.988 0.0108 +3E8 C30 C32 SINGLE n 1.519 0.0100 1.519 0.0100 +3E8 C30 C29 SINGLE n 1.529 0.0100 1.529 0.0100 +3E8 C32 N34 SINGLE n 1.467 0.0155 1.467 0.0155 +3E8 O26 C25 SINGLE n 1.369 0.0109 1.369 0.0109 +3E8 O26 C28 SINGLE n 1.433 0.0100 1.433 0.0100 +3E8 C24 C25 SINGLE y 1.381 0.0100 1.381 0.0100 +3E8 N22 C24 DOUBLE y 1.333 0.0100 1.333 0.0100 +3E8 C23 C25 DOUBLE y 1.381 0.0100 1.381 0.0100 +3E8 N22 C20 SINGLE y 1.341 0.0100 1.341 0.0100 +3E8 C28 C29 SINGLE n 1.512 0.0100 1.512 0.0100 +3E8 C23 N21 SINGLE y 1.333 0.0100 1.333 0.0100 +3E8 C31 C29 SINGLE n 1.529 0.0100 1.529 0.0100 +3E8 C20 N21 DOUBLE y 1.341 0.0100 1.341 0.0100 +3E8 C18 C20 SINGLE n 1.483 0.0100 1.483 0.0100 +3E8 C16 C18 DOUBLE y 1.399 0.0100 1.399 0.0100 +3E8 C16 C14 SINGLE y 1.387 0.0200 1.387 0.0200 +3E8 C18 C19 SINGLE y 1.398 0.0100 1.398 0.0100 +3E8 C35 N34 SINGLE n 1.469 0.0198 1.469 0.0198 +3E8 C33 N34 SINGLE n 1.467 0.0155 1.467 0.0155 +3E8 C13 C14 SINGLE n 1.508 0.0100 1.508 0.0100 +3E8 N11 C13 SINGLE n 1.472 0.0100 1.472 0.0100 +3E8 C3 C5 DOUBLE y 1.385 0.0100 1.385 0.0100 +3E8 C5 C6 SINGLE y 1.382 0.0121 1.382 0.0121 +3E8 C15 C14 DOUBLE y 1.384 0.0100 1.384 0.0100 +3E8 C1 C3 SINGLE y 1.390 0.0100 1.390 0.0100 +3E8 C17 C19 DOUBLE y 1.389 0.0100 1.389 0.0100 +3E8 C4 C6 DOUBLE y 1.390 0.0127 1.390 0.0127 +3E8 C31 C33 SINGLE n 1.519 0.0100 1.519 0.0100 +3E8 C15 C17 SINGLE y 1.383 0.0130 1.383 0.0130 +3E8 N9 N11 SINGLE y 1.357 0.0100 1.357 0.0100 +3E8 C7 N9 DOUBLE y 1.308 0.0100 1.308 0.0100 +3E8 C12 N11 SINGLE y 1.385 0.0100 1.385 0.0100 +3E8 C1 C7 SINGLE n 1.483 0.0100 1.483 0.0100 +3E8 C1 C2 DOUBLE y 1.392 0.0100 1.392 0.0100 +3E8 C2 C4 SINGLE y 1.391 0.0100 1.391 0.0100 +3E8 C4 C36 SINGLE n 1.443 0.0100 1.443 0.0100 +3E8 C7 C8 SINGLE y 1.386 0.0140 1.386 0.0140 +3E8 C36 N37 TRIPLE n 1.143 0.0104 1.143 0.0104 +3E8 C12 O27 DOUBLE n 1.244 0.0100 1.244 0.0100 +3E8 C12 C10 SINGLE y 1.443 0.0100 1.443 0.0100 +3E8 C8 C10 DOUBLE y 1.346 0.0100 1.346 0.0100 +3E8 C2 H1 SINGLE n 1.085 0.0150 0.942 0.0100 +3E8 C3 H2 SINGLE n 1.085 0.0150 0.942 0.0178 +3E8 C5 H3 SINGLE n 1.085 0.0150 0.948 0.0134 +3E8 C6 H4 SINGLE n 1.085 0.0150 0.943 0.0163 +3E8 C8 H5 SINGLE n 1.085 0.0150 0.956 0.0123 +3E8 C15 H6 SINGLE n 1.085 0.0150 0.944 0.0143 +3E8 C16 H7 SINGLE n 1.085 0.0150 0.943 0.0173 +3E8 C17 H8 SINGLE n 1.085 0.0150 0.945 0.0197 +3E8 C19 H9 SINGLE n 1.085 0.0150 0.942 0.0142 +3E8 C23 H10 SINGLE n 1.085 0.0150 0.929 0.0100 +3E8 C24 H11 SINGLE n 1.085 0.0150 0.929 0.0100 +3E8 C30 H12 SINGLE n 1.092 0.0100 0.983 0.0100 +3E8 C30 H13 SINGLE n 1.092 0.0100 0.983 0.0100 +3E8 C31 H14 SINGLE n 1.092 0.0100 0.983 0.0100 +3E8 C31 H15 SINGLE n 1.092 0.0100 0.983 0.0100 +3E8 C32 H16 SINGLE n 1.092 0.0100 0.973 0.0187 +3E8 C32 H17 SINGLE n 1.092 0.0100 0.973 0.0187 +3E8 C33 H18 SINGLE n 1.092 0.0100 0.973 0.0187 +3E8 C33 H19 SINGLE n 1.092 0.0100 0.973 0.0187 +3E8 C35 H20 SINGLE n 1.092 0.0100 0.980 0.0200 +3E8 C35 H21 SINGLE n 1.092 0.0100 0.980 0.0200 +3E8 C35 H22 SINGLE n 1.092 0.0100 0.980 0.0200 +3E8 C10 H23 SINGLE n 1.085 0.0150 0.945 0.0194 +3E8 C13 H24 SINGLE n 1.092 0.0100 0.977 0.0125 +3E8 C13 H25 SINGLE n 1.092 0.0100 0.977 0.0125 +3E8 C28 H26 SINGLE n 1.092 0.0100 0.986 0.0128 +3E8 C28 H27 SINGLE n 1.092 0.0100 0.986 0.0128 +3E8 C29 H28 SINGLE n 1.092 0.0100 0.996 0.0150 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -172,125 +243,126 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3E8 C3 C1 C7 120.590 1.50 -3E8 C3 C1 C2 118.835 1.50 -3E8 C7 C1 C2 120.575 1.50 -3E8 C1 C2 C4 120.546 1.50 -3E8 C1 C2 H1 119.571 1.50 -3E8 C4 C2 H1 119.882 1.50 -3E8 C5 C3 C1 120.995 1.50 -3E8 C5 C3 H2 119.514 1.50 -3E8 C1 C3 H2 119.492 1.50 -3E8 C6 C4 C2 119.748 1.50 -3E8 C6 C4 C36 120.201 1.50 -3E8 C2 C4 C36 120.051 1.50 -3E8 C3 C5 C6 120.305 1.50 -3E8 C3 C5 H3 119.841 1.50 -3E8 C6 C5 H3 119.854 1.50 -3E8 C5 C6 C4 119.571 1.50 -3E8 C5 C6 H4 119.974 1.50 -3E8 C4 C6 H4 120.455 1.50 -3E8 N9 C7 C1 116.327 1.50 -3E8 N9 C7 C8 121.220 1.50 -3E8 C1 C7 C8 122.453 1.50 -3E8 C7 C8 C10 119.268 1.50 -3E8 C7 C8 H5 120.580 1.50 -3E8 C10 C8 H5 120.152 1.50 -3E8 N11 C12 O27 119.474 1.50 -3E8 N11 C12 C10 115.865 1.50 -3E8 O27 C12 C10 124.661 1.50 -3E8 C14 C15 C17 120.670 1.50 -3E8 C14 C15 H6 119.696 1.50 -3E8 C17 C15 H6 119.633 1.50 -3E8 C18 C16 C14 121.616 1.50 -3E8 C18 C16 H7 119.300 1.50 -3E8 C14 C16 H7 119.085 1.50 -3E8 C19 C17 C15 119.990 1.50 -3E8 C19 C17 H8 119.998 1.50 -3E8 C15 C17 H8 120.011 1.50 -3E8 C20 C18 C16 120.847 2.15 -3E8 C20 C18 C19 120.633 1.50 -3E8 C16 C18 C19 118.520 1.50 -3E8 C18 C19 C17 120.461 1.50 -3E8 C18 C19 H9 119.827 1.50 -3E8 C17 C19 H9 119.713 1.50 -3E8 C24 N22 C20 116.494 1.50 -3E8 C25 C23 N21 121.455 1.50 -3E8 C25 C23 H10 119.537 1.50 -3E8 N21 C23 H10 119.008 1.50 -3E8 C25 C24 N22 121.455 1.50 -3E8 C25 C24 H11 119.537 1.50 -3E8 N22 C24 H11 119.008 1.50 -3E8 C25 O26 C28 117.195 1.50 -3E8 C32 C30 C29 112.062 1.50 -3E8 C32 C30 H12 109.101 1.50 -3E8 C32 C30 H13 109.101 1.50 -3E8 C29 C30 H12 109.627 1.50 -3E8 C29 C30 H13 109.627 1.50 -3E8 H12 C30 H13 107.890 1.50 -3E8 C29 C31 C33 112.062 1.50 -3E8 C29 C31 H14 109.627 1.50 -3E8 C29 C31 H15 109.627 1.50 -3E8 C33 C31 H14 109.101 1.50 -3E8 C33 C31 H15 109.101 1.50 -3E8 H14 C31 H15 107.890 1.50 -3E8 C30 C32 N34 111.082 1.50 -3E8 C30 C32 H16 109.668 1.50 -3E8 C30 C32 H17 109.668 1.50 -3E8 N34 C32 H16 109.332 1.50 -3E8 N34 C32 H17 109.332 1.50 -3E8 H16 C32 H17 108.159 1.50 -3E8 N34 C33 C31 111.082 1.50 -3E8 N34 C33 H18 109.332 1.50 -3E8 N34 C33 H19 109.332 1.50 -3E8 C31 C33 H18 109.668 1.50 -3E8 C31 C33 H19 109.668 1.50 -3E8 H18 C33 H19 108.159 1.50 -3E8 N34 C35 H20 109.526 1.50 -3E8 N34 C35 H21 109.526 1.50 -3E8 N34 C35 H22 109.526 1.50 -3E8 H20 C35 H21 109.428 1.50 -3E8 H20 C35 H22 109.428 1.50 -3E8 H21 C35 H22 109.428 1.50 -3E8 C4 C36 N37 177.968 1.50 -3E8 N11 N9 C7 118.897 1.50 -3E8 C13 N11 N9 115.433 1.50 -3E8 C13 N11 C12 120.279 1.50 -3E8 N9 N11 C12 124.288 1.50 -3E8 C12 C10 C8 120.462 1.50 -3E8 C12 C10 H23 119.578 1.50 -3E8 C8 C10 H23 119.960 1.50 -3E8 C14 C13 N11 111.935 1.50 -3E8 C14 C13 H24 109.470 1.50 -3E8 C14 C13 H25 109.470 1.50 -3E8 N11 C13 H24 108.854 1.50 -3E8 N11 C13 H25 108.854 1.50 -3E8 H24 C13 H25 108.160 1.50 -3E8 C16 C14 C13 120.689 1.64 -3E8 C16 C14 C15 118.743 1.50 -3E8 C13 C14 C15 120.568 1.50 -3E8 N22 C20 N21 124.727 1.50 -3E8 N22 C20 C18 117.637 1.50 -3E8 N21 C20 C18 117.637 1.50 -3E8 O26 C25 C24 120.312 3.00 -3E8 O26 C25 C23 120.312 3.00 -3E8 C24 C25 C23 119.376 1.50 -3E8 C23 N21 C20 116.494 1.50 -3E8 O26 C28 C29 108.764 1.50 -3E8 O26 C28 H26 109.881 1.50 -3E8 O26 C28 H27 109.881 1.50 -3E8 C29 C28 H26 110.169 1.50 -3E8 C29 C28 H27 110.169 1.50 -3E8 H26 C28 H27 108.321 1.50 -3E8 C30 C29 C28 111.331 1.62 -3E8 C30 C29 C31 109.460 1.50 -3E8 C30 C29 H28 107.583 1.50 -3E8 C28 C29 C31 111.331 1.62 -3E8 C28 C29 H28 108.148 1.50 -3E8 C31 C29 H28 107.583 1.50 -3E8 C32 N34 C35 110.379 1.50 -3E8 C32 N34 C33 110.517 1.50 -3E8 C35 N34 C33 110.379 1.50 +3E8 C3 C1 C7 120.674 1.50 +3E8 C3 C1 C2 118.787 1.50 +3E8 C7 C1 C2 120.539 1.70 +3E8 C1 C2 C4 121.425 1.50 +3E8 C1 C2 H1 118.974 1.50 +3E8 C4 C2 H1 119.601 1.50 +3E8 C5 C3 C1 120.547 1.50 +3E8 C5 C3 H2 119.740 1.50 +3E8 C1 C3 H2 119.713 1.50 +3E8 C6 C4 C2 120.300 1.50 +3E8 C6 C4 C36 120.171 1.50 +3E8 C2 C4 C36 119.529 1.50 +3E8 C3 C5 C6 119.959 1.50 +3E8 C3 C5 H3 120.014 1.50 +3E8 C6 C5 H3 120.026 1.50 +3E8 C5 C6 C4 118.981 1.50 +3E8 C5 C6 H4 120.295 1.50 +3E8 C4 C6 H4 120.724 1.50 +3E8 N9 C7 C1 116.534 1.50 +3E8 N9 C7 C8 121.006 1.50 +3E8 C1 C7 C8 122.460 1.50 +3E8 C7 C8 C10 119.757 1.50 +3E8 C7 C8 H5 120.578 1.50 +3E8 C10 C8 H5 119.674 1.50 +3E8 N11 C12 O27 120.405 1.50 +3E8 N11 C12 C10 115.817 1.50 +3E8 O27 C12 C10 123.779 1.50 +3E8 C14 C15 C17 120.499 1.50 +3E8 C14 C15 H6 119.771 1.50 +3E8 C17 C15 H6 119.730 1.50 +3E8 C18 C16 C14 121.424 1.50 +3E8 C18 C16 H7 119.439 1.50 +3E8 C14 C16 H7 119.136 1.50 +3E8 C19 C17 C15 119.924 1.50 +3E8 C19 C17 H8 120.032 1.50 +3E8 C15 C17 H8 120.044 1.50 +3E8 C20 C18 C16 120.367 1.90 +3E8 C20 C18 C19 120.398 1.50 +3E8 C16 C18 C19 119.235 1.50 +3E8 C18 C19 C17 120.272 1.50 +3E8 C18 C19 H9 119.949 1.50 +3E8 C17 C19 H9 119.779 1.50 +3E8 C24 N22 C20 117.039 1.50 +3E8 C25 C23 N21 121.954 1.50 +3E8 C25 C23 H10 119.387 1.50 +3E8 N21 C23 H10 118.659 1.50 +3E8 C25 C24 N22 121.954 1.50 +3E8 C25 C24 H11 119.387 1.50 +3E8 N22 C24 H11 118.659 1.50 +3E8 C25 O26 C28 117.715 3.00 +3E8 C32 C30 C29 111.334 1.50 +3E8 C32 C30 H12 109.170 1.50 +3E8 C32 C30 H13 109.170 1.50 +3E8 C29 C30 H12 109.374 1.50 +3E8 C29 C30 H13 109.374 1.50 +3E8 H12 C30 H13 107.941 1.50 +3E8 C29 C31 C33 111.334 1.50 +3E8 C29 C31 H14 109.374 1.50 +3E8 C29 C31 H15 109.374 1.50 +3E8 C33 C31 H14 109.170 1.50 +3E8 C33 C31 H15 109.170 1.50 +3E8 H14 C31 H15 107.941 1.50 +3E8 C30 C32 N34 111.017 1.50 +3E8 C30 C32 H16 109.691 1.50 +3E8 C30 C32 H17 109.691 1.50 +3E8 N34 C32 H16 109.333 1.50 +3E8 N34 C32 H17 109.333 1.50 +3E8 H16 C32 H17 108.220 1.50 +3E8 N34 C33 C31 111.017 1.50 +3E8 N34 C33 H18 109.333 1.50 +3E8 N34 C33 H19 109.333 1.50 +3E8 C31 C33 H18 109.691 1.50 +3E8 C31 C33 H19 109.691 1.50 +3E8 H18 C33 H19 108.220 1.50 +3E8 N34 C35 H20 109.514 1.50 +3E8 N34 C35 H21 109.514 1.50 +3E8 N34 C35 H22 109.514 1.50 +3E8 H20 C35 H21 109.444 1.72 +3E8 H20 C35 H22 109.444 1.72 +3E8 H21 C35 H22 109.444 1.72 +3E8 C4 C36 N37 180.000 3.00 +3E8 N11 N9 C7 118.473 1.50 +3E8 C13 N11 N9 114.898 1.50 +3E8 C13 N11 C12 120.712 1.50 +3E8 N9 N11 C12 124.390 1.50 +3E8 C12 C10 C8 120.547 1.50 +3E8 C12 C10 H23 119.230 1.50 +3E8 C8 C10 H23 120.222 3.00 +3E8 C14 C13 N11 111.935 1.50 +3E8 C14 C13 H24 109.376 1.50 +3E8 C14 C13 H25 109.376 1.50 +3E8 N11 C13 H24 108.854 1.50 +3E8 N11 C13 H25 108.854 1.50 +3E8 H24 C13 H25 108.105 1.50 +3E8 C16 C14 C13 120.727 2.71 +3E8 C16 C14 C15 118.646 1.50 +3E8 C13 C14 C15 120.628 1.50 +3E8 N22 C20 N21 125.520 1.50 +3E8 N22 C20 C18 117.240 1.50 +3E8 N21 C20 C18 117.240 1.50 +3E8 O26 C25 C24 121.753 3.00 +3E8 O26 C25 C23 121.753 3.00 +3E8 C24 C25 C23 116.494 1.50 +3E8 C23 N21 C20 117.039 1.50 +3E8 O26 C28 C29 108.912 1.50 +3E8 O26 C28 H26 109.977 1.50 +3E8 O26 C28 H27 109.977 1.50 +3E8 C29 C28 H26 110.169 1.50 +3E8 C29 C28 H27 110.169 1.50 +3E8 H26 C28 H27 107.812 2.92 +3E8 C30 C29 C28 111.358 2.16 +3E8 C30 C29 C31 109.024 1.50 +3E8 C30 C29 H28 108.274 1.50 +3E8 C28 C29 C31 111.358 2.16 +3E8 C28 C29 H28 108.148 1.50 +3E8 C31 C29 H28 108.274 1.50 +3E8 C32 N34 C35 110.377 1.50 +3E8 C32 N34 C33 110.517 1.50 +3E8 C35 N34 C33 110.377 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -301,45 +373,45 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3E8 const_77 C3 C1 C2 C4 0.000 10.0 2 -3E8 const_39 C7 C1 C3 C5 180.000 10.0 2 -3E8 sp2_sp2_8 C3 C1 C7 N9 0.000 5.0 2 -3E8 const_26 C14 C16 C18 C20 180.000 10.0 2 -3E8 const_23 C13 C14 C16 C18 180.000 10.0 2 -3E8 const_33 C15 C17 C19 C18 0.000 10.0 2 -3E8 const_31 C20 C18 C19 C17 180.000 10.0 2 -3E8 sp2_sp2_3 C16 C18 C20 N22 180.000 5.0 2 -3E8 const_57 C25 C24 N22 C20 0.000 10.0 2 -3E8 const_71 N21 C20 N22 C24 0.000 10.0 2 -3E8 const_64 N21 C23 C25 O26 180.000 10.0 2 -3E8 const_67 C25 C23 N21 C20 0.000 10.0 2 -3E8 const_60 N22 C24 C25 O26 180.000 10.0 2 -3E8 sp2_sp2_1 C24 C25 O26 C28 180.000 5.0 2 -3E8 sp3_sp3_49 C29 C28 O26 C25 180.000 10.0 3 -3E8 sp3_sp3_1 C29 C30 C32 N34 60.000 10.0 3 -3E8 sp3_sp3_46 C28 C29 C30 C32 -60.000 10.0 3 -3E8 sp3_sp3_22 C29 C31 C33 N34 -60.000 10.0 3 -3E8 sp3_sp3_34 C28 C29 C31 C33 -60.000 10.0 3 -3E8 const_54 C1 C2 C4 C36 180.000 10.0 2 -3E8 sp3_sp3_11 C30 C32 N34 C35 60.000 10.0 3 -3E8 sp3_sp3_17 C31 C33 N34 C35 180.000 10.0 3 -3E8 sp3_sp3_62 H20 C35 N34 C32 -60.000 10.0 3 -3E8 const_sp2_sp2_4 C13 N11 N9 C7 180.000 5.0 2 -3E8 sp2_sp3_8 N9 N11 C13 C14 -90.000 10.0 6 -3E8 sp2_sp3_2 C16 C14 C13 N11 -90.000 10.0 6 -3E8 const_41 C1 C3 C5 C6 0.000 10.0 2 -3E8 const_69 N22 C20 N21 C23 0.000 10.0 2 -3E8 sp3_sp3_53 O26 C28 C29 C30 -60.000 10.0 3 -3E8 other_tor_1 N37 C36 C4 C6 90.000 10.0 1 -3E8 const_51 C36 C4 C6 C5 180.000 10.0 2 -3E8 const_45 C3 C5 C6 C4 0.000 10.0 2 -3E8 const_sp2_sp2_2 C1 C7 N9 N11 180.000 5.0 2 -3E8 const_81 N9 C7 C8 C10 0.000 10.0 2 -3E8 const_13 C12 C10 C8 C7 0.000 10.0 2 -3E8 const_sp2_sp2_8 O27 C12 N11 C13 0.000 5.0 2 -3E8 const_10 C8 C10 C12 O27 180.000 10.0 2 -3E8 const_73 C14 C15 C17 C19 0.000 10.0 2 -3E8 const_19 C13 C14 C15 C17 180.000 10.0 2 +3E8 const_0 C3 C1 C2 C4 0.000 0.0 1 +3E8 const_1 C7 C1 C3 C5 180.000 0.0 1 +3E8 sp2_sp2_1 C3 C1 C7 N9 0.000 5.0 2 +3E8 const_2 C14 C16 C18 C20 180.000 0.0 1 +3E8 const_3 C13 C14 C16 C18 180.000 0.0 1 +3E8 const_4 C15 C17 C19 C18 0.000 0.0 1 +3E8 const_5 C20 C18 C19 C17 180.000 0.0 1 +3E8 sp2_sp2_2 C16 C18 C20 N22 180.000 5.0 2 +3E8 const_6 C25 C24 N22 C20 0.000 0.0 1 +3E8 const_7 N21 C20 N22 C24 0.000 0.0 1 +3E8 const_8 N21 C23 C25 O26 180.000 0.0 1 +3E8 const_9 C25 C23 N21 C20 0.000 0.0 1 +3E8 const_10 N22 C24 C25 O26 180.000 0.0 1 +3E8 sp2_sp2_3 C24 C25 O26 C28 180.000 5.0 2 +3E8 sp2_sp3_1 C29 C28 O26 C25 180.000 20.0 3 +3E8 sp3_sp3_1 C29 C30 C32 N34 60.000 10.0 3 +3E8 sp3_sp3_2 C28 C29 C30 C32 -60.000 10.0 3 +3E8 sp3_sp3_3 C29 C31 C33 N34 -60.000 10.0 3 +3E8 sp3_sp3_4 C28 C29 C31 C33 -60.000 10.0 3 +3E8 const_11 C1 C2 C4 C36 180.000 0.0 1 +3E8 sp3_sp3_5 C30 C32 N34 C35 60.000 10.0 3 +3E8 sp3_sp3_6 C31 C33 N34 C35 180.000 10.0 3 +3E8 sp3_sp3_7 H20 C35 N34 C32 -60.000 10.0 3 +3E8 const_12 C13 N11 N9 C7 180.000 0.0 1 +3E8 sp2_sp3_2 N9 N11 C13 C14 -90.000 20.0 6 +3E8 sp2_sp3_3 C16 C14 C13 N11 -90.000 20.0 6 +3E8 const_13 C1 C3 C5 C6 0.000 0.0 1 +3E8 const_14 N22 C20 N21 C23 0.000 0.0 1 +3E8 sp3_sp3_8 O26 C28 C29 C30 -60.000 10.0 3 +3E8 const_15 C36 C4 C6 C5 180.000 0.0 1 +3E8 const_16 C3 C5 C6 C4 0.000 0.0 1 +3E8 const_17 C1 C7 N9 N11 180.000 0.0 1 +3E8 const_18 N9 C7 C8 C10 0.000 0.0 1 +3E8 const_19 C12 C10 C8 C7 0.000 0.0 1 +3E8 const_20 O27 C12 N11 C13 0.000 0.0 1 +3E8 const_21 C8 C10 C12 O27 180.000 0.0 1 +3E8 const_22 C14 C15 C17 C19 0.000 0.0 1 +3E8 const_23 C13 C14 C15 C17 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -348,77 +420,116 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -3E8 chir_1 C29 C28 C30 C31 both -3E8 chir_2 N34 C32 C33 C35 both +3E8 chir_1 C29 C28 C30 C31 both +3E8 chir_2 N34 C32 C33 C35 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3E8 plan-1 C1 0.020 -3E8 plan-1 C2 0.020 -3E8 plan-1 C3 0.020 -3E8 plan-1 C36 0.020 -3E8 plan-1 C4 0.020 -3E8 plan-1 C5 0.020 -3E8 plan-1 C6 0.020 -3E8 plan-1 C7 0.020 -3E8 plan-1 H1 0.020 -3E8 plan-1 H2 0.020 -3E8 plan-1 H3 0.020 -3E8 plan-1 H4 0.020 -3E8 plan-2 C13 0.020 -3E8 plan-2 C14 0.020 -3E8 plan-2 C15 0.020 -3E8 plan-2 C16 0.020 -3E8 plan-2 C17 0.020 -3E8 plan-2 C18 0.020 -3E8 plan-2 C19 0.020 -3E8 plan-2 C20 0.020 -3E8 plan-2 H6 0.020 -3E8 plan-2 H7 0.020 -3E8 plan-2 H8 0.020 -3E8 plan-2 H9 0.020 -3E8 plan-3 C18 0.020 -3E8 plan-3 C20 0.020 -3E8 plan-3 C23 0.020 -3E8 plan-3 C24 0.020 -3E8 plan-3 C25 0.020 -3E8 plan-3 H10 0.020 -3E8 plan-3 H11 0.020 -3E8 plan-3 N21 0.020 -3E8 plan-3 N22 0.020 -3E8 plan-3 O26 0.020 -3E8 plan-4 C1 0.020 -3E8 plan-4 C10 0.020 -3E8 plan-4 C12 0.020 -3E8 plan-4 C13 0.020 -3E8 plan-4 C7 0.020 -3E8 plan-4 C8 0.020 -3E8 plan-4 H23 0.020 -3E8 plan-4 H5 0.020 -3E8 plan-4 N11 0.020 -3E8 plan-4 N9 0.020 -3E8 plan-4 O27 0.020 +3E8 plan-1 C1 0.020 +3E8 plan-1 C2 0.020 +3E8 plan-1 C3 0.020 +3E8 plan-1 C36 0.020 +3E8 plan-1 C4 0.020 +3E8 plan-1 C5 0.020 +3E8 plan-1 C6 0.020 +3E8 plan-1 C7 0.020 +3E8 plan-1 H1 0.020 +3E8 plan-1 H2 0.020 +3E8 plan-1 H3 0.020 +3E8 plan-1 H4 0.020 +3E8 plan-2 C13 0.020 +3E8 plan-2 C14 0.020 +3E8 plan-2 C15 0.020 +3E8 plan-2 C16 0.020 +3E8 plan-2 C17 0.020 +3E8 plan-2 C18 0.020 +3E8 plan-2 C19 0.020 +3E8 plan-2 C20 0.020 +3E8 plan-2 H6 0.020 +3E8 plan-2 H7 0.020 +3E8 plan-2 H8 0.020 +3E8 plan-2 H9 0.020 +3E8 plan-3 C18 0.020 +3E8 plan-3 C20 0.020 +3E8 plan-3 C23 0.020 +3E8 plan-3 C24 0.020 +3E8 plan-3 C25 0.020 +3E8 plan-3 H10 0.020 +3E8 plan-3 H11 0.020 +3E8 plan-3 N21 0.020 +3E8 plan-3 N22 0.020 +3E8 plan-3 O26 0.020 +3E8 plan-4 C1 0.020 +3E8 plan-4 C10 0.020 +3E8 plan-4 C12 0.020 +3E8 plan-4 C13 0.020 +3E8 plan-4 C7 0.020 +3E8 plan-4 C8 0.020 +3E8 plan-4 H23 0.020 +3E8 plan-4 H5 0.020 +3E8 plan-4 N11 0.020 +3E8 plan-4 N9 0.020 +3E8 plan-4 O27 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3E8 ring-1 C1 YES +3E8 ring-1 C2 YES +3E8 ring-1 C3 YES +3E8 ring-1 C4 YES +3E8 ring-1 C5 YES +3E8 ring-1 C6 YES +3E8 ring-2 C15 YES +3E8 ring-2 C16 YES +3E8 ring-2 C17 YES +3E8 ring-2 C18 YES +3E8 ring-2 C19 YES +3E8 ring-2 C14 YES +3E8 ring-3 N22 YES +3E8 ring-3 C23 YES +3E8 ring-3 C24 YES +3E8 ring-3 C20 YES +3E8 ring-3 C25 YES +3E8 ring-3 N21 YES +3E8 ring-4 C30 NO +3E8 ring-4 C31 NO +3E8 ring-4 C32 NO +3E8 ring-4 C33 NO +3E8 ring-4 C29 NO +3E8 ring-4 N34 NO +3E8 ring-5 C7 YES +3E8 ring-5 C8 YES +3E8 ring-5 C12 YES +3E8 ring-5 N9 YES +3E8 ring-5 N11 YES +3E8 ring-5 C10 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3E8 SMILES ACDLabs 12.01 N#Cc5cccc(C1=NN(C(=O)C=C1)Cc4cc(c3ncc(OCC2CCN(C)CC2)cn3)ccc4)c5 -3E8 InChI InChI 1.03 InChI=1S/C29H28N6O2/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3 -3E8 InChIKey InChI 1.03 AHYMHWXQRWRBKT-UHFFFAOYSA-N -3E8 SMILES_CANONICAL CACTVS 3.385 CN1CCC(CC1)COc2cnc(nc2)c3cccc(CN4N=C(C=CC4=O)c5cccc(c5)C#N)c3 -3E8 SMILES CACTVS 3.385 CN1CCC(CC1)COc2cnc(nc2)c3cccc(CN4N=C(C=CC4=O)c5cccc(c5)C#N)c3 -3E8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CN1CCC(CC1)COc2cnc(nc2)c3cccc(c3)CN4C(=O)C=CC(=N4)c5cccc(c5)C#N -3E8 SMILES "OpenEye OEToolkits" 1.7.6 CN1CCC(CC1)COc2cnc(nc2)c3cccc(c3)CN4C(=O)C=CC(=N4)c5cccc(c5)C#N +3E8 SMILES ACDLabs 12.01 "N#Cc5cccc(C1=NN(C(=O)C=C1)Cc4cc(c3ncc(OCC2CCN(C)CC2)cn3)ccc4)c5" +3E8 InChI InChI 1.03 "InChI=1S/C29H28N6O2/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3" +3E8 InChIKey InChI 1.03 AHYMHWXQRWRBKT-UHFFFAOYSA-N +3E8 SMILES_CANONICAL CACTVS 3.385 "CN1CCC(CC1)COc2cnc(nc2)c3cccc(CN4N=C(C=CC4=O)c5cccc(c5)C#N)c3" +3E8 SMILES CACTVS 3.385 "CN1CCC(CC1)COc2cnc(nc2)c3cccc(CN4N=C(C=CC4=O)c5cccc(c5)C#N)c3" +3E8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1CCC(CC1)COc2cnc(nc2)c3cccc(c3)CN4C(=O)C=CC(=N4)c5cccc(c5)C#N" +3E8 SMILES "OpenEye OEToolkits" 1.7.6 "CN1CCC(CC1)COc2cnc(nc2)c3cccc(c3)CN4C(=O)C=CC(=N4)c5cccc(c5)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3E8 acedrg 243 "dictionary generator" -3E8 acedrg_database 11 "data source" -3E8 rdkit 2017.03.2 "Chemoinformatics tool" -3E8 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3E8 acedrg 326 "dictionary generator" +3E8 acedrg_database 12 "data source" +3E8 rdkit 2023.03.3 "Chemoinformatics tool" +3E8 servalcat 0.4.120 'optimization tool' diff --git a/3/3FD.cif b/3/3FD.cif index b5f98bde9..658702269 100644 --- a/3/3FD.cif +++ b/3/3FD.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,155 +7,223 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3FD 3FD 4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitrile NON-POLYMER 61 38 . -# +3FD 3FD "4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitrile" NON-POLYMER 61 38 . + data_comp_3FD -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3FD C18 C CR16 0 20.294 -2.497 3.585 -3FD C17 C CR16 0 21.106 -3.364 4.297 -3FD C16 C CR6 0 22.459 -3.422 4.015 -3FD CL20 CL CL 0 23.460 -4.510 4.914 -3FD C15 C CR6 0 22.993 -2.612 3.020 -3FD C14 C CR16 0 22.176 -1.746 2.309 -3FD C13 C CR6 0 20.815 -1.684 2.585 -3FD C12 C CH2 0 19.928 -0.743 1.820 -3FD N11 N NH1 0 18.601 -1.252 1.508 -3FD C6 C CR5 0 18.423 -2.340 0.718 -3FD N7 N NRD5 0 19.290 -2.760 -0.187 -3FD C8 C CR56 0 18.702 -3.887 -0.754 -3FD C4 C CR6 0 19.121 -4.780 -1.765 -3FD N10 N NH2 0 20.280 -4.674 -2.411 -3FD N1 N NRD6 0 18.283 -5.801 -2.086 -3FD C2 C CR16 0 17.115 -5.903 -1.431 -3FD N3 N NRD6 0 16.621 -5.124 -0.467 -3FD C9 C CR56 0 17.470 -4.124 -0.171 -3FD N5 N NT 0 17.286 -3.139 0.764 -3FD C21 C CH1 0 16.103 -3.012 1.627 -3FD O22 O O2 0 15.968 -1.674 2.047 -3FD C24 C CH1 0 16.187 -3.823 2.917 -3FD O26 O OH1 0 15.828 -5.168 2.685 -3FD C25 C CH1 0 15.208 -3.071 3.831 -3FD O27 O OH1 0 13.915 -3.665 3.841 -3FD C23 C CH1 0 15.145 -1.650 3.241 -3FD C28 C CH2 0 15.630 -0.548 4.156 -3FD O29 O O2 0 17.000 -0.749 4.485 -3FD C30 C CH2 0 17.509 0.291 5.311 -3FD C31 C CR6 0 18.948 0.011 5.678 -3FD C32 C CR16 0 19.976 0.770 5.142 -3FD C33 C CR16 0 21.287 0.524 5.471 -3FD C34 C CR6 0 21.596 -0.500 6.358 -3FD C37 C CSP 0 22.969 -0.763 6.708 -3FD N38 N NSP 0 24.078 -0.957 6.936 -3FD C35 C CR16 0 20.578 -1.269 6.907 -3FD C36 C CR16 0 19.261 -1.007 6.563 -3FD CL21 CL CL 0 24.680 -2.663 2.643 -3FD H18 H H 0 19.373 -2.461 3.782 -3FD H17 H H 0 20.744 -3.911 4.970 -3FD H14 H H 0 22.547 -1.205 1.640 -3FD H12 H H 0 20.372 -0.505 0.979 -3FD H12A H H 0 19.826 0.081 2.340 -3FD HN11 H H 0 17.893 -0.852 1.824 -3FD HN10 H H 0 20.612 -5.371 -2.829 -3FD HN1A H H 0 20.707 -3.908 -2.415 -3FD H2 H H 0 16.567 -6.628 -1.689 -3FD H21 H H 0 15.295 -3.289 1.121 -3FD H24 H H 0 17.107 -3.780 3.290 -3FD HO26 H H 0 16.166 -5.655 3.292 -3FD H25 H H 0 15.569 -3.035 4.755 -3FD HO27 H H 0 13.535 -3.482 4.578 -3FD H23 H H 0 14.221 -1.448 2.981 -3FD H28 H H 0 15.090 -0.542 4.975 -3FD H28A H H 0 15.520 0.320 3.709 -3FD H30 H H 0 16.970 0.356 6.128 -3FD H30A H H 0 17.448 1.147 4.837 -3FD H32 H H 0 19.774 1.466 4.539 -3FD H33 H H 0 21.970 1.049 5.095 -3FD H35 H H 0 20.777 -1.965 7.509 -3FD H36 H H 0 18.570 -1.529 6.936 +3FD C18 C18 C CR16 0 20.291 -2.577 3.780 +3FD C17 C17 C CR16 0 21.023 -3.420 4.592 +3FD C16 C16 C CR6 0 22.381 -3.558 4.388 +3FD CL20 CL20 CL CL 0 23.285 -4.614 5.417 +3FD C15 C15 C CR6 0 22.999 -2.856 3.366 +3FD C14 C14 C CR16 0 22.260 -2.016 2.554 +3FD C13 C13 C CR6 0 20.894 -1.870 2.749 +3FD C12 C12 C CH2 0 20.091 -0.951 1.860 +3FD N11 N11 N NH1 0 18.753 -1.418 1.561 +3FD C6 C6 C CR5 0 18.476 -2.423 0.681 +3FD N7 N7 N N20 0 19.319 -2.918 -0.244 +3FD C8 C8 C CR56 0 18.641 -3.945 -0.880 +3FD C4 C4 C CR6 0 18.993 -4.809 -1.935 +3FD N10 N10 N NH2 0 20.168 -4.772 -2.564 +3FD N1 N1 N N20 0 18.073 -5.728 -2.317 +3FD C2 C2 C CR16 0 16.897 -5.760 -1.679 +3FD N3 N3 N N20 0 16.463 -5.000 -0.679 +3FD C9 C9 C CR56 0 17.390 -4.098 -0.318 +3FD N5 N5 N NH0 0 17.295 -3.149 0.671 +3FD C21 C21 C CH1 0 16.102 -2.992 1.522 +3FD O22 O22 O O2 0 16.056 -1.665 2.029 +3FD C24 C24 C CH1 0 16.113 -3.905 2.752 +3FD O26 O26 O OH1 0 15.486 -5.126 2.412 +3FD C25 C25 C CH1 0 15.378 -3.079 3.824 +3FD O27 O27 O OH1 0 14.100 -3.628 4.130 +3FD C23 C23 C CH1 0 15.231 -1.672 3.215 +3FD C28 C28 C CH2 0 15.616 -0.505 4.088 +3FD O29 O29 O O2 0 16.998 -0.571 4.444 +3FD C30 C30 C CH2 0 17.388 0.336 5.495 +3FD C31 C31 C CR6 0 18.870 0.227 5.762 +3FD C32 C32 C CR16 0 19.774 1.001 5.048 +3FD C33 C33 C CR16 0 21.124 0.912 5.282 +3FD C34 C34 C CR6 0 21.600 0.039 6.248 +3FD C37 C37 C CSP 0 23.015 -0.056 6.497 +3FD N38 N38 N NSP 0 24.138 -0.132 6.695 +3FD C35 C35 C CR16 0 20.714 -0.739 6.974 +3FD C36 C36 C CR16 0 19.358 -0.643 6.727 +3FD CL21 CL21 CL CL 0 24.696 -3.011 3.085 +3FD H18 H18 H H 0 19.363 -2.488 3.927 +3FD H17 H17 H H 0 20.603 -3.895 5.286 +3FD H14 H14 H H 0 22.687 -1.549 1.870 +3FD H12 H12 H H 0 20.568 -0.824 1.010 +3FD H12A H12A H H 0 20.017 -0.075 2.294 +3FD HN11 HN11 H H 0 18.108 -0.999 1.961 +3FD HN10 HN10 H H 0 20.340 -5.336 -3.219 +3FD HN1A HN1A H H 0 20.776 -4.181 -2.324 +3FD H2 H2 H H 0 16.289 -6.418 -1.983 +3FD H21 H21 H H 0 15.269 -3.183 0.967 +3FD H24 H24 H H 0 17.049 -4.067 3.034 +3FD HO26 HO26 H H 0 15.575 -5.685 3.034 +3FD H25 H25 H H 0 15.928 -3.051 4.650 +3FD HO27 HO27 H H 0 13.776 -3.270 4.819 +3FD H23 H23 H H 0 14.284 -1.532 2.950 +3FD H28 H28 H H 0 15.055 -0.511 4.899 +3FD H28A H28A H H 0 15.439 0.332 3.604 +3FD H30 H30 H H 0 16.886 0.127 6.320 +3FD H30A H30A H H 0 17.165 1.263 5.237 +3FD H32 H32 H H 0 19.456 1.596 4.388 +3FD H33 H33 H H 0 21.722 1.445 4.785 +3FD H35 H35 H H 0 21.031 -1.336 7.632 +3FD H36 H36 H H 0 18.755 -1.174 7.223 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3FD C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|H<1>} +3FD C17 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|C<4>} +3FD C16 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(Cl){1|C<3>,2|H<1>} +3FD CL20 Cl(C[6a]C[6a]2) +3FD C15 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(Cl){1|C<3>,1|C<4>,1|H<1>} +3FD C14 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|Cl<1>,1|C<3>,1|H<1>} +3FD C13 C[6a](C[6a]C[6a]H)2(CHHN){1|Cl<1>,1|C<3>,1|H<1>} +3FD C12 C(C[6a]C[6a]2)(NC[5a]H)(H)2 +3FD N11 N(C[5a]N[5a]2)(CC[6a]HH)(H) +3FD C6 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(NCH){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +3FD N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|C<4>,1|N<3>,2|N<2>} +3FD C8 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>} +3FD C4 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +3FD N10 N(C[6a]C[5a,6a]N[6a])(H)2 +3FD N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +3FD C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +3FD N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +3FD C9 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|O<2>,2|H<1>,2|N<3>} +3FD N5 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]N){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +3FD C21 C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|N<3>,1|O<2>,2|H<1>,2|N<2>} +3FD O22 O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +3FD C24 C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +3FD O26 O(C[5]C[5]2H)(H) +3FD C25 C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +3FD O27 O(C[5]C[5]2H)(H) +3FD C23 C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +3FD C28 C(C[5]C[5]O[5]H)(OC)(H)2 +3FD O29 O(CC[6a]HH)(CC[5]HH) +3FD C30 C(C[6a]C[6a]2)(OC)(H)2 +3FD C31 C[6a](C[6a]C[6a]H)2(CHHO){1|C<3>,2|H<1>} +3FD C32 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +3FD C33 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +3FD C34 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +3FD C37 C(C[6a]C[6a]2)(N) +3FD N38 N(CC[6a]) +3FD C35 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +3FD C36 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +3FD CL21 Cl(C[6a]C[6a]2) +3FD H18 H(C[6a]C[6a]2) +3FD H17 H(C[6a]C[6a]2) +3FD H14 H(C[6a]C[6a]2) +3FD H12 H(CC[6a]HN) +3FD H12A H(CC[6a]HN) +3FD HN11 H(NC[5a]C) +3FD HN10 H(NC[6a]H) +3FD HN1A H(NC[6a]H) +3FD H2 H(C[6a]N[6a]2) +3FD H21 H(C[5]N[5a]C[5]O[5]) +3FD H24 H(C[5]C[5]2O) +3FD HO26 H(OC[5]) +3FD H25 H(C[5]C[5]2O) +3FD HO27 H(OC[5]) +3FD H23 H(C[5]C[5]O[5]C) +3FD H28 H(CC[5]HO) +3FD H28A H(CC[5]HO) +3FD H30 H(CC[6a]HO) +3FD H30A H(CC[6a]HO) +3FD H32 H(C[6a]C[6a]2) +3FD H33 H(C[6a]C[6a]2) +3FD H35 H(C[6a]C[6a]2) +3FD H36 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3FD C18 C17 DOUBLE y 1.382 0.0100 1.382 0.0100 -3FD C18 C13 SINGLE y 1.386 0.0100 1.386 0.0100 -3FD C17 C16 SINGLE y 1.380 0.0100 1.380 0.0100 -3FD C16 CL20 SINGLE n 1.730 0.0100 1.730 0.0100 -3FD C16 C15 DOUBLE y 1.386 0.0100 1.386 0.0100 -3FD C15 C14 SINGLE y 1.382 0.0100 1.382 0.0100 -3FD C15 CL21 SINGLE n 1.729 0.0117 1.729 0.0117 -3FD C14 C13 DOUBLE y 1.386 0.0100 1.386 0.0100 -3FD C13 C12 SINGLE n 1.500 0.0100 1.500 0.0100 -3FD C12 N11 SINGLE n 1.451 0.0119 1.451 0.0119 -3FD N11 C6 SINGLE n 1.353 0.0100 1.353 0.0100 -3FD C6 N7 DOUBLE y 1.318 0.0100 1.318 0.0100 -3FD C6 N5 SINGLE y 1.377 0.0200 1.377 0.0200 -3FD N7 C8 SINGLE y 1.391 0.0100 1.391 0.0100 -3FD C8 C4 DOUBLE y 1.409 0.0100 1.409 0.0100 -3FD C8 C9 SINGLE y 1.383 0.0100 1.383 0.0100 -3FD C4 N10 SINGLE n 1.330 0.0100 1.330 0.0100 -3FD C4 N1 SINGLE y 1.354 0.0100 1.354 0.0100 -3FD N1 C2 DOUBLE y 1.339 0.0100 1.339 0.0100 -3FD C2 N3 SINGLE y 1.330 0.0100 1.330 0.0100 -3FD N3 C9 DOUBLE y 1.341 0.0100 1.341 0.0100 -3FD C9 N5 SINGLE y 1.372 0.0100 1.372 0.0100 -3FD N5 C21 SINGLE n 1.458 0.0200 1.458 0.0200 -3FD C21 O22 SINGLE n 1.412 0.0100 1.412 0.0100 -3FD C21 C24 SINGLE n 1.527 0.0100 1.527 0.0100 -3FD O22 C23 SINGLE n 1.451 0.0100 1.451 0.0100 -3FD C24 O26 SINGLE n 1.411 0.0100 1.411 0.0100 -3FD C24 C25 SINGLE n 1.531 0.0100 1.531 0.0100 -3FD C25 O27 SINGLE n 1.422 0.0100 1.422 0.0100 -3FD C25 C23 SINGLE n 1.535 0.0100 1.535 0.0100 -3FD C23 C28 SINGLE n 1.511 0.0128 1.511 0.0128 -3FD C28 O29 SINGLE n 1.421 0.0100 1.421 0.0100 -3FD O29 C30 SINGLE n 1.420 0.0124 1.420 0.0124 -3FD C30 C31 SINGLE n 1.511 0.0100 1.511 0.0100 -3FD C31 C32 DOUBLE y 1.381 0.0100 1.381 0.0100 -3FD C31 C36 SINGLE y 1.381 0.0100 1.381 0.0100 -3FD C32 C33 SINGLE y 1.369 0.0100 1.369 0.0100 -3FD C33 C34 DOUBLE y 1.386 0.0100 1.386 0.0100 -3FD C34 C37 SINGLE n 1.441 0.0112 1.441 0.0112 -3FD C34 C35 SINGLE y 1.386 0.0100 1.386 0.0100 -3FD C37 N38 TRIPLE n 1.149 0.0200 1.149 0.0200 -3FD C35 C36 DOUBLE y 1.383 0.0100 1.383 0.0100 -3FD C18 H18 SINGLE n 1.082 0.0130 0.943 0.0173 -3FD C17 H17 SINGLE n 1.082 0.0130 0.939 0.0109 -3FD C14 H14 SINGLE n 1.082 0.0130 0.937 0.0118 -3FD C12 H12 SINGLE n 1.089 0.0100 0.980 0.0102 -3FD C12 H12A SINGLE n 1.089 0.0100 0.980 0.0102 -3FD N11 HN11 SINGLE n 1.016 0.0100 0.873 0.0200 -3FD N10 HN10 SINGLE n 1.016 0.0100 0.877 0.0200 -3FD N10 HN1A SINGLE n 1.016 0.0100 0.877 0.0200 -3FD C2 H2 SINGLE n 1.082 0.0130 0.945 0.0200 -3FD C21 H21 SINGLE n 1.089 0.0100 0.993 0.0200 -3FD C24 H24 SINGLE n 1.089 0.0100 0.994 0.0200 -3FD O26 HO26 SINGLE n 0.970 0.0120 0.849 0.0200 -3FD C25 H25 SINGLE n 1.089 0.0100 0.992 0.0200 -3FD O27 HO27 SINGLE n 0.970 0.0120 0.849 0.0200 -3FD C23 H23 SINGLE n 1.089 0.0100 0.981 0.0200 -3FD C28 H28 SINGLE n 1.089 0.0100 0.981 0.0200 -3FD C28 H28A SINGLE n 1.089 0.0100 0.981 0.0200 -3FD C30 H30 SINGLE n 1.089 0.0100 0.980 0.0180 -3FD C30 H30A SINGLE n 1.089 0.0100 0.980 0.0180 -3FD C32 H32 SINGLE n 1.082 0.0130 0.943 0.0173 -3FD C33 H33 SINGLE n 1.082 0.0130 0.941 0.0168 -3FD C35 H35 SINGLE n 1.082 0.0130 0.941 0.0168 -3FD C36 H36 SINGLE n 1.082 0.0130 0.943 0.0173 +3FD C18 C17 DOUBLE y 1.381 0.0100 1.381 0.0100 +3FD C18 C13 SINGLE y 1.385 0.0100 1.385 0.0100 +3FD C17 C16 SINGLE y 1.381 0.0118 1.381 0.0118 +3FD C16 CL20 SINGLE n 1.729 0.0147 1.729 0.0147 +3FD C16 C15 DOUBLE y 1.385 0.0118 1.385 0.0118 +3FD C15 C14 SINGLE y 1.383 0.0100 1.383 0.0100 +3FD C15 CL21 SINGLE n 1.727 0.0182 1.727 0.0182 +3FD C14 C13 DOUBLE y 1.387 0.0100 1.387 0.0100 +3FD C13 C12 SINGLE n 1.505 0.0100 1.505 0.0100 +3FD C12 N11 SINGLE n 1.446 0.0100 1.446 0.0100 +3FD N11 C6 SINGLE n 1.357 0.0129 1.357 0.0129 +3FD C6 N7 DOUBLE y 1.332 0.0200 1.332 0.0200 +3FD C6 N5 SINGLE y 1.367 0.0177 1.367 0.0177 +3FD N7 C8 SINGLE y 1.387 0.0100 1.387 0.0100 +3FD C8 C4 DOUBLE y 1.408 0.0100 1.408 0.0100 +3FD C8 C9 SINGLE y 1.383 0.0118 1.383 0.0118 +3FD C4 N10 SINGLE n 1.332 0.0107 1.332 0.0107 +3FD C4 N1 SINGLE y 1.355 0.0106 1.355 0.0106 +3FD N1 C2 DOUBLE y 1.338 0.0100 1.338 0.0100 +3FD C2 N3 SINGLE y 1.329 0.0100 1.329 0.0100 +3FD N3 C9 DOUBLE y 1.343 0.0114 1.343 0.0114 +3FD C9 N5 SINGLE y 1.373 0.0100 1.373 0.0100 +3FD N5 C21 SINGLE n 1.461 0.0196 1.461 0.0196 +3FD C21 O22 SINGLE n 1.423 0.0100 1.423 0.0100 +3FD C21 C24 SINGLE n 1.530 0.0107 1.530 0.0107 +3FD O22 C23 SINGLE n 1.444 0.0100 1.444 0.0100 +3FD C24 O26 SINGLE n 1.412 0.0100 1.412 0.0100 +3FD C24 C25 SINGLE n 1.532 0.0103 1.532 0.0103 +3FD C25 O27 SINGLE n 1.422 0.0100 1.422 0.0100 +3FD C25 C23 SINGLE n 1.532 0.0100 1.532 0.0100 +3FD C23 C28 SINGLE n 1.503 0.0100 1.503 0.0100 +3FD C28 O29 SINGLE n 1.419 0.0116 1.419 0.0116 +3FD O29 C30 SINGLE n 1.415 0.0200 1.415 0.0200 +3FD C30 C31 SINGLE n 1.508 0.0100 1.508 0.0100 +3FD C31 C32 DOUBLE y 1.387 0.0100 1.387 0.0100 +3FD C31 C36 SINGLE y 1.387 0.0100 1.387 0.0100 +3FD C32 C33 SINGLE y 1.372 0.0100 1.372 0.0100 +3FD C33 C34 DOUBLE y 1.386 0.0113 1.386 0.0113 +3FD C34 C37 SINGLE n 1.440 0.0107 1.440 0.0107 +3FD C34 C35 SINGLE y 1.386 0.0113 1.386 0.0113 +3FD C37 N38 TRIPLE n 1.143 0.0104 1.143 0.0104 +3FD C35 C36 DOUBLE y 1.382 0.0100 1.382 0.0100 +3FD C18 H18 SINGLE n 1.085 0.0150 0.944 0.0143 +3FD C17 H17 SINGLE n 1.085 0.0150 0.940 0.0157 +3FD C14 H14 SINGLE n 1.085 0.0150 0.932 0.0100 +3FD C12 H12 SINGLE n 1.092 0.0100 0.982 0.0200 +3FD C12 H12A SINGLE n 1.092 0.0100 0.982 0.0200 +3FD N11 HN11 SINGLE n 1.013 0.0120 0.868 0.0200 +3FD N10 HN10 SINGLE n 1.013 0.0120 0.880 0.0200 +3FD N10 HN1A SINGLE n 1.013 0.0120 0.880 0.0200 +3FD C2 H2 SINGLE n 1.085 0.0150 0.946 0.0200 +3FD C21 H21 SINGLE n 1.092 0.0100 1.016 0.0200 +3FD C24 H24 SINGLE n 1.092 0.0100 0.991 0.0200 +3FD O26 HO26 SINGLE n 0.972 0.0180 0.839 0.0200 +3FD C25 H25 SINGLE n 1.092 0.0100 0.991 0.0200 +3FD O27 HO27 SINGLE n 0.972 0.0180 0.839 0.0200 +3FD C23 H23 SINGLE n 1.092 0.0100 0.990 0.0200 +3FD C28 H28 SINGLE n 1.092 0.0100 0.981 0.0200 +3FD C28 H28A SINGLE n 1.092 0.0100 0.981 0.0200 +3FD C30 H30 SINGLE n 1.092 0.0100 0.984 0.0200 +3FD C30 H30A SINGLE n 1.092 0.0100 0.984 0.0200 +3FD C32 H32 SINGLE n 1.085 0.0150 0.944 0.0143 +3FD C33 H33 SINGLE n 1.085 0.0150 0.943 0.0163 +3FD C35 H35 SINGLE n 1.085 0.0150 0.943 0.0163 +3FD C36 H36 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -164,116 +231,117 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3FD C17 C18 C13 121.231 1.50 -3FD C17 C18 H18 119.335 1.50 -3FD C13 C18 H18 119.433 1.50 -3FD C18 C17 C16 119.623 1.50 -3FD C18 C17 H17 120.433 1.50 -3FD C16 C17 H17 119.945 1.50 -3FD C17 C16 CL20 119.131 1.50 -3FD C17 C16 C15 119.863 1.50 -3FD CL20 C16 C15 121.005 1.50 -3FD C16 C15 C14 120.196 1.50 -3FD C16 C15 CL21 120.849 1.50 -3FD C14 C15 CL21 118.955 1.50 -3FD C15 C14 C13 119.961 1.50 -3FD C15 C14 H14 119.750 1.50 -3FD C13 C14 H14 120.289 1.50 -3FD C18 C13 C14 119.126 1.50 -3FD C18 C13 C12 120.437 1.50 -3FD C14 C13 C12 120.437 1.50 -3FD C13 C12 N11 114.801 1.50 -3FD C13 C12 H12 109.019 1.50 -3FD C13 C12 H12A 109.019 1.50 -3FD N11 C12 H12 108.736 1.50 -3FD N11 C12 H12A 108.736 1.50 -3FD H12 C12 H12A 107.855 1.50 -3FD C12 N11 C6 120.243 2.32 -3FD C12 N11 HN11 120.871 1.50 -3FD C6 N11 HN11 118.886 1.87 -3FD N11 C6 N7 124.435 2.83 -3FD N11 C6 N5 123.205 1.75 -3FD N7 C6 N5 112.361 1.94 -3FD C6 N7 C8 104.499 1.50 -3FD N7 C8 C4 132.208 1.50 -3FD N7 C8 C9 110.525 1.50 -3FD C4 C8 C9 117.267 1.50 -3FD C8 C4 N10 123.792 1.50 -3FD C8 C4 N1 117.409 1.50 -3FD N10 C4 N1 118.799 1.50 -3FD C4 N10 HN10 119.723 1.50 -3FD C4 N10 HN1A 119.723 1.50 -3FD HN10 N10 HN1A 120.554 1.88 -3FD C4 N1 C2 118.521 1.50 -3FD N1 C2 N3 129.332 1.50 -3FD N1 C2 H2 115.313 1.50 -3FD N3 C2 H2 115.355 1.50 -3FD C2 N3 C9 110.982 1.50 -3FD C8 C9 N3 126.489 1.50 -3FD C8 C9 N5 107.666 1.69 -3FD N3 C9 N5 125.845 1.50 -3FD C6 N5 C9 107.594 1.50 -3FD C6 N5 C21 126.078 2.46 -3FD C9 N5 C21 125.158 1.54 -3FD N5 C21 O22 108.167 1.51 -3FD N5 C21 C24 113.752 2.20 -3FD N5 C21 H21 109.246 1.50 -3FD O22 C21 C24 106.047 1.50 -3FD O22 C21 H21 109.807 1.50 -3FD C24 C21 H21 109.015 1.50 -3FD C21 O22 C23 109.903 1.50 -3FD C21 C24 O26 111.715 2.69 -3FD C21 C24 C25 101.239 1.50 -3FD C21 C24 H24 110.636 1.70 -3FD O26 C24 C25 112.782 2.45 -3FD O26 C24 H24 110.448 1.97 -3FD C25 C24 H24 110.596 1.51 -3FD C24 O26 HO26 109.103 2.13 -3FD C24 C25 O27 111.581 2.83 -3FD C24 C25 C23 102.602 1.50 -3FD C24 C25 H25 110.504 1.75 -3FD O27 C25 C23 111.281 2.46 -3FD O27 C25 H25 110.380 1.67 -3FD C23 C25 H25 110.452 2.54 -3FD C25 O27 HO27 108.744 3.00 -3FD O22 C23 C25 105.388 1.50 -3FD O22 C23 C28 108.773 1.50 -3FD O22 C23 H23 108.947 1.50 -3FD C25 C23 C28 114.866 1.63 -3FD C25 C23 H23 109.363 1.86 -3FD C28 C23 H23 108.581 1.56 -3FD C23 C28 O29 108.695 2.96 -3FD C23 C28 H28 109.808 1.50 -3FD C23 C28 H28A 109.808 1.50 -3FD O29 C28 H28 109.894 1.50 -3FD O29 C28 H28A 109.894 1.50 -3FD H28 C28 H28A 108.460 1.50 -3FD C28 O29 C30 111.638 1.50 -3FD O29 C30 C31 110.285 2.01 -3FD O29 C30 H30 109.674 1.50 -3FD O29 C30 H30A 109.674 1.50 -3FD C31 C30 H30 109.785 1.50 -3FD C31 C30 H30A 109.785 1.50 -3FD H30 C30 H30A 108.275 1.50 -3FD C30 C31 C32 120.641 1.50 -3FD C30 C31 C36 120.641 1.50 -3FD C32 C31 C36 118.718 1.50 -3FD C31 C32 C33 120.823 1.50 -3FD C31 C32 H32 119.599 1.50 -3FD C33 C32 H32 119.576 1.50 -3FD C32 C33 C34 119.790 1.50 -3FD C32 C33 H33 119.842 1.50 -3FD C34 C33 H33 120.368 1.50 -3FD C33 C34 C37 119.970 1.50 -3FD C33 C34 C35 120.060 1.50 -3FD C37 C34 C35 119.970 1.50 -3FD C34 C37 N38 177.968 1.50 -3FD C34 C35 C36 119.790 1.50 -3FD C34 C35 H35 120.368 1.50 -3FD C36 C35 H35 119.842 1.50 -3FD C31 C36 C35 120.823 1.50 -3FD C31 C36 H36 119.599 1.50 -3FD C35 C36 H36 119.576 1.50 +3FD C17 C18 C13 121.068 1.50 +3FD C17 C18 H18 119.413 1.50 +3FD C13 C18 H18 119.519 1.50 +3FD C18 C17 C16 119.560 1.50 +3FD C18 C17 H17 120.469 1.50 +3FD C16 C17 H17 119.971 1.50 +3FD C17 C16 CL20 119.208 1.50 +3FD C17 C16 C15 119.739 1.50 +3FD CL20 C16 C15 121.053 1.50 +3FD C16 C15 C14 120.104 1.50 +3FD C16 C15 CL21 120.915 1.50 +3FD C14 C15 CL21 118.981 1.50 +3FD C15 C14 C13 120.420 1.50 +3FD C15 C14 H14 119.416 1.50 +3FD C13 C14 H14 120.164 1.50 +3FD C18 C13 C14 119.109 1.50 +3FD C18 C13 C12 120.527 1.50 +3FD C14 C13 C12 120.364 2.06 +3FD C13 C12 N11 113.596 3.00 +3FD C13 C12 H12 108.925 1.50 +3FD C13 C12 H12A 108.925 1.50 +3FD N11 C12 H12 108.166 1.50 +3FD N11 C12 H12A 108.166 1.50 +3FD H12 C12 H12A 107.933 1.50 +3FD C12 N11 C6 122.477 1.76 +3FD C12 N11 HN11 118.500 3.00 +3FD C6 N11 HN11 119.023 3.00 +3FD N11 C6 N7 126.140 1.50 +3FD N11 C6 N5 124.655 3.00 +3FD N7 C6 N5 109.205 3.00 +3FD C6 N7 C8 105.654 1.50 +3FD N7 C8 C4 132.429 1.50 +3FD N7 C8 C9 110.215 1.50 +3FD C4 C8 C9 117.356 1.50 +3FD C8 C4 N10 123.773 1.50 +3FD C8 C4 N1 117.375 1.50 +3FD N10 C4 N1 118.852 1.50 +3FD C4 N10 HN10 119.818 3.00 +3FD C4 N10 HN1A 119.818 3.00 +3FD HN10 N10 HN1A 120.363 3.00 +3FD C4 N1 C2 118.603 1.50 +3FD N1 C2 N3 129.210 1.50 +3FD N1 C2 H2 115.363 1.50 +3FD N3 C2 H2 115.427 1.50 +3FD C2 N3 C9 111.101 1.50 +3FD C8 C9 N3 126.355 1.50 +3FD C8 C9 N5 106.633 1.50 +3FD N3 C9 N5 127.012 2.27 +3FD C6 N5 C9 108.293 2.57 +3FD C6 N5 C21 126.136 3.00 +3FD C9 N5 C21 125.571 3.00 +3FD N5 C21 O22 108.593 1.50 +3FD N5 C21 C24 113.836 2.21 +3FD N5 C21 H21 109.130 1.50 +3FD O22 C21 C24 106.114 1.65 +3FD O22 C21 H21 109.833 2.53 +3FD C24 C21 H21 109.222 1.50 +3FD C21 O22 C23 109.502 2.85 +3FD C21 C24 O26 110.814 3.00 +3FD C21 C24 C25 101.406 1.50 +3FD C21 C24 H24 110.342 1.91 +3FD O26 C24 C25 112.677 3.00 +3FD O26 C24 H24 110.904 1.50 +3FD C25 C24 H24 110.788 1.91 +3FD C24 O26 HO26 109.217 3.00 +3FD C24 C25 O27 111.671 3.00 +3FD C24 C25 C23 102.593 1.50 +3FD C24 C25 H25 110.454 1.85 +3FD O27 C25 C23 110.713 3.00 +3FD O27 C25 H25 110.541 2.08 +3FD C23 C25 H25 110.577 3.00 +3FD C25 O27 HO27 109.389 3.00 +3FD O22 C23 C25 105.318 1.50 +3FD O22 C23 C28 108.805 1.68 +3FD O22 C23 H23 109.120 1.50 +3FD C25 C23 C28 115.774 1.50 +3FD C25 C23 H23 109.322 2.54 +3FD C28 C23 H23 108.550 2.60 +3FD C23 C28 O29 108.459 2.73 +3FD C23 C28 H28 109.827 1.50 +3FD C23 C28 H28A 109.827 1.50 +3FD O29 C28 H28 109.951 1.50 +3FD O29 C28 H28A 109.951 1.50 +3FD H28 C28 H28A 108.474 1.50 +3FD C28 O29 C30 111.958 1.50 +3FD O29 C30 C31 110.638 3.00 +3FD O29 C30 H30 109.588 1.50 +3FD O29 C30 H30A 109.588 1.50 +3FD C31 C30 H30 109.837 1.50 +3FD C31 C30 H30A 109.837 1.50 +3FD H30 C30 H30A 108.266 2.50 +3FD C30 C31 C32 120.629 1.98 +3FD C30 C31 C36 120.629 1.98 +3FD C32 C31 C36 118.742 1.50 +3FD C31 C32 C33 120.849 1.50 +3FD C31 C32 H32 119.583 1.50 +3FD C33 C32 H32 119.569 1.50 +3FD C32 C33 C34 119.746 1.50 +3FD C32 C33 H33 119.889 1.50 +3FD C34 C33 H33 120.366 1.50 +3FD C33 C34 C37 119.965 1.50 +3FD C33 C34 C35 120.070 1.50 +3FD C37 C34 C35 119.965 1.50 +3FD C34 C37 N38 180.000 3.00 +3FD C34 C35 C36 119.746 1.50 +3FD C34 C35 H35 120.366 1.50 +3FD C36 C35 H35 119.889 1.50 +3FD C31 C36 C35 120.849 1.50 +3FD C31 C36 H36 119.583 1.50 +3FD C35 C36 H36 119.569 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -284,45 +352,45 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3FD const_sp2_sp2_1 C16 C17 C18 C13 0.000 5.0 2 -3FD const_67 C12 C13 C18 C17 180.000 10.0 2 -3FD const_56 C4 C8 N7 C6 180.000 10.0 2 -3FD const_24 N10 C4 C8 N7 0.000 10.0 2 -3FD const_58 N7 C8 C9 N3 180.000 10.0 2 -3FD sp2_sp2_5 C8 C4 N10 HN10 180.000 5.0 2 -3FD const_26 N10 C4 N1 C2 180.000 10.0 2 -3FD const_27 N3 C2 N1 C4 0.000 10.0 2 -3FD const_29 N1 C2 N3 C9 0.000 10.0 2 -3FD const_31 C8 C9 N3 C2 0.000 10.0 2 -3FD const_61 C8 C9 N5 C6 0.000 10.0 2 -3FD sp2_sp3_13 C6 N5 C21 O22 150.000 10.0 6 -3FD sp3_sp3_2 N5 C21 O22 C23 -60.000 10.0 3 -3FD sp3_sp3_29 N5 C21 C24 O26 180.000 10.0 3 -3FD const_sp2_sp2_7 CL20 C16 C17 C18 180.000 5.0 2 -3FD sp3_sp3_5 C28 C23 O22 C21 180.000 10.0 3 -3FD sp3_sp3_34 C21 C24 O26 HO26 180.000 10.0 3 -3FD sp3_sp3_20 O26 C24 C25 O27 -60.000 10.0 3 -3FD sp3_sp3_37 C24 C25 O27 HO27 180.000 10.0 3 -3FD sp3_sp3_11 C28 C23 C25 O27 60.000 10.0 3 -3FD sp3_sp3_40 O22 C23 C28 O29 180.000 10.0 3 -3FD sp3_sp3_49 C23 C28 O29 C30 180.000 10.0 3 -3FD sp3_sp3_52 C31 C30 O29 C28 180.000 10.0 3 -3FD sp2_sp3_20 C32 C31 C30 O29 -90.000 10.0 6 -3FD const_35 C30 C31 C32 C33 180.000 10.0 2 -3FD const_75 C30 C31 C36 C35 180.000 10.0 2 -3FD const_12 CL21 C15 C16 CL20 0.000 10.0 2 -3FD const_37 C31 C32 C33 C34 0.000 10.0 2 -3FD const_42 C32 C33 C34 C37 180.000 10.0 2 -3FD other_tor_1 N38 C37 C34 C33 90.000 10.0 1 -3FD const_47 C37 C34 C35 C36 180.000 10.0 2 -3FD const_49 C34 C35 C36 C31 0.000 10.0 2 -3FD const_14 C13 C14 C15 CL21 180.000 10.0 2 -3FD const_19 C12 C13 C14 C15 180.000 10.0 2 -3FD sp2_sp3_2 C18 C13 C12 N11 -90.000 10.0 6 -3FD sp2_sp3_8 C6 N11 C12 C13 120.000 10.0 6 -3FD sp2_sp2_3 N7 C6 N11 C12 0.000 5.0 2 -3FD const_54 N11 C6 N7 C8 180.000 10.0 2 -3FD const_71 N11 C6 N5 C9 180.000 10.0 2 +3FD const_0 C16 C17 C18 C13 0.000 0.0 1 +3FD const_1 C12 C13 C18 C17 180.000 0.0 1 +3FD const_2 C4 C8 N7 C6 180.000 0.0 1 +3FD const_3 N10 C4 C8 N7 0.000 0.0 1 +3FD const_4 N7 C8 C9 N3 180.000 0.0 1 +3FD sp2_sp2_1 C8 C4 N10 HN10 180.000 5.0 2 +3FD const_5 N10 C4 N1 C2 180.000 0.0 1 +3FD const_6 N3 C2 N1 C4 0.000 0.0 1 +3FD const_7 N1 C2 N3 C9 0.000 0.0 1 +3FD const_8 C8 C9 N3 C2 0.000 0.0 1 +3FD const_9 C8 C9 N5 C6 0.000 0.0 1 +3FD sp2_sp3_1 C6 N5 C21 O22 150.000 20.0 6 +3FD sp3_sp3_1 N5 C21 O22 C23 -60.000 10.0 3 +3FD sp3_sp3_2 N5 C21 C24 O26 180.000 10.0 3 +3FD const_10 CL20 C16 C17 C18 180.000 0.0 1 +3FD sp3_sp3_3 C28 C23 O22 C21 180.000 10.0 3 +3FD sp3_sp3_4 C21 C24 O26 HO26 180.000 10.0 3 +3FD sp3_sp3_5 O26 C24 C25 O27 -60.000 10.0 3 +3FD sp3_sp3_6 C24 C25 O27 HO27 180.000 10.0 3 +3FD sp3_sp3_7 C28 C23 C25 O27 60.000 10.0 3 +3FD sp3_sp3_8 O22 C23 C28 O29 180.000 10.0 3 +3FD sp3_sp3_9 C23 C28 O29 C30 180.000 10.0 3 +3FD sp3_sp3_10 C31 C30 O29 C28 180.000 10.0 3 +3FD sp2_sp3_2 C32 C31 C30 O29 -90.000 20.0 6 +3FD const_11 C30 C31 C32 C33 180.000 0.0 1 +3FD const_12 C30 C31 C36 C35 180.000 0.0 1 +3FD const_13 CL21 C15 C16 CL20 0.000 0.0 1 +3FD const_14 C31 C32 C33 C34 0.000 0.0 1 +3FD const_15 C32 C33 C34 C37 180.000 0.0 1 +3FD const_16 C37 C34 C35 C36 180.000 0.0 1 +3FD const_17 C34 C35 C36 C31 0.000 0.0 1 +3FD const_18 C13 C14 C15 CL21 180.000 0.0 1 +3FD const_19 C12 C13 C14 C15 180.000 0.0 1 +3FD sp2_sp3_3 C18 C13 C12 N11 -90.000 20.0 6 +3FD sp2_sp3_4 C6 N11 C12 C13 120.000 20.0 6 +3FD sp2_sp2_2 N7 C6 N11 C12 0.000 5.0 2 +3FD const_20 N11 C6 N7 C8 180.000 0.0 1 +3FD const_21 N11 C6 N5 C9 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -331,79 +399,122 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -3FD chir_1 C21 O22 N5 C24 negative -3FD chir_2 C24 O26 C21 C25 negative -3FD chir_3 C25 O27 C23 C24 positive -3FD chir_4 C23 O22 C25 C28 negative +3FD chir_1 C21 O22 N5 C24 negative +3FD chir_2 C24 O26 C21 C25 negative +3FD chir_3 C25 O27 C23 C24 positive +3FD chir_4 C23 O22 C25 C28 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3FD plan-1 C2 0.020 -3FD plan-1 C21 0.020 -3FD plan-1 C4 0.020 -3FD plan-1 C6 0.020 -3FD plan-1 C8 0.020 -3FD plan-1 C9 0.020 -3FD plan-1 H2 0.020 -3FD plan-1 N1 0.020 -3FD plan-1 N10 0.020 -3FD plan-1 N11 0.020 -3FD plan-1 N3 0.020 -3FD plan-1 N5 0.020 -3FD plan-1 N7 0.020 -3FD plan-2 C12 0.020 -3FD plan-2 C13 0.020 -3FD plan-2 C14 0.020 -3FD plan-2 C15 0.020 -3FD plan-2 C16 0.020 -3FD plan-2 C17 0.020 -3FD plan-2 C18 0.020 -3FD plan-2 CL20 0.020 -3FD plan-2 CL21 0.020 -3FD plan-2 H14 0.020 -3FD plan-2 H17 0.020 -3FD plan-2 H18 0.020 -3FD plan-3 C30 0.020 -3FD plan-3 C31 0.020 -3FD plan-3 C32 0.020 -3FD plan-3 C33 0.020 -3FD plan-3 C34 0.020 -3FD plan-3 C35 0.020 -3FD plan-3 C36 0.020 -3FD plan-3 C37 0.020 -3FD plan-3 H32 0.020 -3FD plan-3 H33 0.020 -3FD plan-3 H35 0.020 -3FD plan-3 H36 0.020 -3FD plan-4 C12 0.020 -3FD plan-4 C6 0.020 -3FD plan-4 HN11 0.020 -3FD plan-4 N11 0.020 -3FD plan-5 C4 0.020 -3FD plan-5 HN10 0.020 -3FD plan-5 HN1A 0.020 -3FD plan-5 N10 0.020 +3FD plan-1 C12 0.020 +3FD plan-1 C13 0.020 +3FD plan-1 C14 0.020 +3FD plan-1 C15 0.020 +3FD plan-1 C16 0.020 +3FD plan-1 C17 0.020 +3FD plan-1 C18 0.020 +3FD plan-1 CL20 0.020 +3FD plan-1 CL21 0.020 +3FD plan-1 H14 0.020 +3FD plan-1 H17 0.020 +3FD plan-1 H18 0.020 +3FD plan-2 C21 0.020 +3FD plan-2 C4 0.020 +3FD plan-2 C6 0.020 +3FD plan-2 C8 0.020 +3FD plan-2 C9 0.020 +3FD plan-2 N11 0.020 +3FD plan-2 N3 0.020 +3FD plan-2 N5 0.020 +3FD plan-2 N7 0.020 +3FD plan-3 C2 0.020 +3FD plan-3 C4 0.020 +3FD plan-3 C8 0.020 +3FD plan-3 C9 0.020 +3FD plan-3 H2 0.020 +3FD plan-3 N1 0.020 +3FD plan-3 N10 0.020 +3FD plan-3 N3 0.020 +3FD plan-3 N5 0.020 +3FD plan-3 N7 0.020 +3FD plan-4 C30 0.020 +3FD plan-4 C31 0.020 +3FD plan-4 C32 0.020 +3FD plan-4 C33 0.020 +3FD plan-4 C34 0.020 +3FD plan-4 C35 0.020 +3FD plan-4 C36 0.020 +3FD plan-4 C37 0.020 +3FD plan-4 H32 0.020 +3FD plan-4 H33 0.020 +3FD plan-4 H35 0.020 +3FD plan-4 H36 0.020 +3FD plan-5 C12 0.020 +3FD plan-5 C6 0.020 +3FD plan-5 HN11 0.020 +3FD plan-5 N11 0.020 +3FD plan-6 C4 0.020 +3FD plan-6 HN10 0.020 +3FD plan-6 HN1A 0.020 +3FD plan-6 N10 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3FD ring-1 C18 YES +3FD ring-1 C17 YES +3FD ring-1 C16 YES +3FD ring-1 C15 YES +3FD ring-1 C14 YES +3FD ring-1 C13 YES +3FD ring-2 C6 YES +3FD ring-2 N7 YES +3FD ring-2 C8 YES +3FD ring-2 C9 YES +3FD ring-2 N5 YES +3FD ring-3 C8 YES +3FD ring-3 C4 YES +3FD ring-3 N1 YES +3FD ring-3 C2 YES +3FD ring-3 N3 YES +3FD ring-3 C9 YES +3FD ring-4 C21 NO +3FD ring-4 O22 NO +3FD ring-4 C24 NO +3FD ring-4 C25 NO +3FD ring-4 C23 NO +3FD ring-5 C31 YES +3FD ring-5 C32 YES +3FD ring-5 C33 YES +3FD ring-5 C34 YES +3FD ring-5 C35 YES +3FD ring-5 C36 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3FD SMILES ACDLabs 10.04 Clc1ccc(cc1Cl)CNc3nc2c(ncnc2n3C4OC(C(O)C4O)COCc5ccc(C#N)cc5)N -3FD SMILES_CANONICAL CACTVS 3.341 Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc5ccc(Cl)c(Cl)c5)nc12 -3FD SMILES CACTVS 3.341 Nc1ncnc2n([CH]3O[CH](COCc4ccc(cc4)C#N)[CH](O)[CH]3O)c(NCc5ccc(Cl)c(Cl)c5)nc12 -3FD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1COC[C@@H]2[C@H]([C@H]([C@@H](O2)n3c4c(c(ncn4)N)nc3NCc5ccc(c(c5)Cl)Cl)O)O)C#N -3FD SMILES "OpenEye OEToolkits" 1.5.0 c1cc(ccc1COCC2C(C(C(O2)n3c4c(c(ncn4)N)nc3NCc5ccc(c(c5)Cl)Cl)O)O)C#N -3FD InChI InChI 1.03 InChI=1S/C25H23Cl2N7O4/c26-16-6-5-15(7-17(16)27)9-30-25-33-19-22(29)31-12-32-23(19)34(25)24-21(36)20(35)18(38-24)11-37-10-14-3-1-13(8-28)2-4-14/h1-7,12,18,20-21,24,35-36H,9-11H2,(H,30,33)(H2,29,31,32)/t18-,20-,21-,24-/m1/s1 -3FD InChIKey InChI 1.03 ZXGGCBQORXDVTE-UMCMBGNQSA-N +3FD SMILES ACDLabs 10.04 "Clc1ccc(cc1Cl)CNc3nc2c(ncnc2n3C4OC(C(O)C4O)COCc5ccc(C#N)cc5)N" +3FD SMILES_CANONICAL CACTVS 3.341 "Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc5ccc(Cl)c(Cl)c5)nc12" +3FD SMILES CACTVS 3.341 "Nc1ncnc2n([CH]3O[CH](COCc4ccc(cc4)C#N)[CH](O)[CH]3O)c(NCc5ccc(Cl)c(Cl)c5)nc12" +3FD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1COC[C@@H]2[C@H]([C@H]([C@@H](O2)n3c4c(c(ncn4)N)nc3NCc5ccc(c(c5)Cl)Cl)O)O)C#N" +3FD SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1COCC2C(C(C(O2)n3c4c(c(ncn4)N)nc3NCc5ccc(c(c5)Cl)Cl)O)O)C#N" +3FD InChI InChI 1.03 "InChI=1S/C25H23Cl2N7O4/c26-16-6-5-15(7-17(16)27)9-30-25-33-19-22(29)31-12-32-23(19)34(25)24-21(36)20(35)18(38-24)11-37-10-14-3-1-13(8-28)2-4-14/h1-7,12,18,20-21,24,35-36H,9-11H2,(H,30,33)(H2,29,31,32)/t18-,20-,21-,24-/m1/s1" +3FD InChIKey InChI 1.03 ZXGGCBQORXDVTE-UMCMBGNQSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3FD acedrg 243 "dictionary generator" -3FD acedrg_database 11 "data source" -3FD rdkit 2017.03.2 "Chemoinformatics tool" -3FD refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3FD acedrg 326 "dictionary generator" +3FD acedrg_database 12 "data source" +3FD rdkit 2023.03.3 "Chemoinformatics tool" +3FD servalcat 0.4.120 'optimization tool' diff --git a/3/3FE.cif b/3/3FE.cif index 75a9d780d..e6111f573 100644 --- a/3/3FE.cif +++ b/3/3FE.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,108 +7,153 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3FE 3FE 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile NON-POLYMER 38 23 . -# +3FE 3FE "3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile" NON-POLYMER 38 23 . + data_comp_3FE -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3FE N3 N NRD6 0 15.033 -35.988 19.482 -3FE C4 C CR16 0 18.264 -34.995 14.607 -3FE N2 N NRD6 0 14.597 -33.727 18.793 -3FE C7 C CR5 0 17.508 -35.343 16.955 -3FE C6 C CR16 0 18.902 -33.392 16.274 -3FE C9 C CR56 0 16.038 -36.003 18.588 -3FE C13 C CH2 0 15.193 -32.460 15.835 -3FE C8 C CR15 0 17.767 -36.633 17.338 -3FE N5 N NSP 0 19.037 -35.078 11.182 -3FE C16 C CH2 0 16.010 -31.304 17.811 -3FE C1 C CR16 0 19.583 -32.665 15.312 -3FE C2 C CR16 0 19.613 -33.090 13.999 -3FE C3 C CR6 0 18.952 -34.259 13.640 -3FE C5 C CR6 0 18.232 -34.565 15.933 -3FE N1 N NR5 0 16.888 -37.035 18.318 -3FE C10 C CR56 0 16.385 -34.910 17.755 -3FE C11 C CR6 0 15.602 -33.735 17.899 -3FE C12 C CR16 0 14.366 -34.831 19.529 -3FE N4 N NT 0 15.834 -32.599 17.146 -3FE C14 C CH2 0 15.961 -31.471 14.991 -3FE O1 O O2 0 16.092 -30.209 15.641 -3FE C15 C CH2 0 16.748 -30.353 16.899 -3FE C17 C CSP 0 18.976 -34.713 12.270 -3FE H1 H H 0 17.821 -35.779 14.365 -3FE H2 H H 0 18.888 -33.092 17.167 -3FE H3 H H 0 15.169 -33.332 15.382 -3FE H4 H H 0 14.268 -32.148 15.951 -3FE H5 H H 0 18.444 -37.168 16.986 -3FE H6 H H 0 16.519 -31.425 18.643 -3FE H7 H H 0 15.131 -30.929 18.040 -3FE H8 H H 0 20.032 -31.870 15.558 -3FE H9 H H 0 20.079 -32.588 13.353 -3FE H10 H H 0 16.875 -37.807 18.698 -3FE H11 H H 0 13.653 -34.786 20.147 -3FE H12 H H 0 15.497 -31.345 14.138 -3FE H13 H H 0 16.854 -31.831 14.802 -3FE H14 H H 0 17.658 -30.686 16.752 -3FE H15 H H 0 16.811 -29.476 17.331 +3FE N3 N1 N N20 0 15.168 -36.017 19.524 +3FE C4 C1 C CR16 0 18.602 -35.207 14.621 +3FE N2 N2 N N20 0 14.673 -33.776 18.904 +3FE C7 C2 C CR5 0 17.483 -35.279 16.865 +3FE C6 C3 C CR16 0 18.741 -33.302 16.051 +3FE C9 C4 C CR56 0 16.099 -35.966 18.564 +3FE C13 C5 C CH2 0 15.353 -32.456 15.796 +3FE C8 C6 C CR15 0 17.714 -36.595 17.185 +3FE N5 N3 N NSP 0 19.899 -35.711 11.413 +3FE C16 C7 C CH2 0 15.751 -31.188 17.998 +3FE C1 C8 C CR16 0 19.485 -32.637 15.093 +3FE C2 C9 C CR16 0 19.792 -33.247 13.892 +3FE C3 C10 C CR6 0 19.339 -34.539 13.649 +3FE C5 C11 C CR6 0 18.217 -34.566 15.799 +3FE N1 N4 N NH1 0 16.923 -36.996 18.231 +3FE C10 C12 C CR56 0 16.382 -34.843 17.714 +3FE C11 C13 C CR6 0 15.635 -33.650 17.971 +3FE C12 C14 C CR16 0 14.498 -34.883 19.636 +3FE N4 N5 N NH0 0 15.591 -32.449 17.254 +3FE C14 C15 C CH2 0 15.901 -31.230 15.094 +3FE O1 O1 O O2 0 15.780 -30.031 15.865 +3FE C15 C16 C CH2 0 16.408 -30.132 17.144 +3FE C17 C17 C CSP 0 19.652 -35.194 12.402 +3FE H1 H1 H H 0 18.277 -36.068 14.447 +3FE H2 H2 H H 0 18.526 -32.866 16.858 +3FE H3 H3 H H 0 15.758 -33.258 15.403 +3FE H4 H4 H H 0 14.385 -32.507 15.636 +3FE H5 H5 H H 0 18.380 -37.128 16.798 +3FE H6 H6 H H 0 14.869 -30.869 18.290 +3FE H7 H7 H H 0 16.297 -31.344 18.800 +3FE H8 H8 H H 0 19.788 -31.755 15.263 +3FE H9 H9 H H 0 20.306 -32.790 13.247 +3FE H10 H10 H H 0 16.909 -37.786 18.581 +3FE H11 H11 H H 0 13.823 -34.856 20.298 +3FE H12 H12 H H 0 16.842 -31.379 14.870 +3FE H13 H13 H H 0 15.414 -31.108 14.253 +3FE H14 H14 H H 0 16.344 -29.268 17.599 +3FE H15 H15 H H 0 17.360 -30.346 17.034 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3FE N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|H<1>,3|C<3>} +3FE C4 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +3FE N2 N[6a](C[6a]C[5a,6a]N[6])(C[6a]N[6a]H){2|C<3>,2|C<4>} +3FE C7 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|N<3>,2|C<3>,2|N<2>,3|H<1>} +3FE C6 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +3FE C9 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<3>,1|N<2>,1|N<3>,2|H<1>} +3FE C13 C[6](N[6]C[6a]C[6])(C[6]O[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,2|H<1>} +3FE C8 C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>} +3FE N5 N(CC[6a]) +3FE C16 C[6](N[6]C[6a]C[6])(C[6]O[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,2|H<1>} +3FE C1 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|C<3>} +3FE C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +3FE C3 C[6a](C[6a]C[6a]H)2(CN){1|H<1>,2|C<3>} +3FE C5 C[6a](C[5a]C[5a,6a]C[5a])(C[6a]C[6a]H)2{1|C<2>,1|N<3>,2|H<1>,3|C<3>} +3FE N1 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){3|C<3>} +3FE C10 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C[6a])(C[6a]N[6a]N[6]){2|C<4>,2|H<1>,3|C<3>} +3FE C11 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(N[6]C[6]2){1|N<2>,1|N<3>,2|C<3>,2|C<4>,5|H<1>} +3FE C12 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +3FE N4 N[6](C[6a]C[5a,6a]N[6a])(C[6]C[6]HH)2{1|O<2>,3|C<3>,4|H<1>} +3FE C14 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +3FE O1 O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +3FE C15 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +3FE C17 C(C[6a]C[6a]2)(N) +3FE H1 H(C[6a]C[6a]2) +3FE H2 H(C[6a]C[6a]2) +3FE H3 H(C[6]C[6]N[6]H) +3FE H4 H(C[6]C[6]N[6]H) +3FE H5 H(C[5a]C[5a]N[5a]) +3FE H6 H(C[6]C[6]N[6]H) +3FE H7 H(C[6]C[6]N[6]H) +3FE H8 H(C[6a]C[6a]2) +3FE H9 H(C[6a]C[6a]2) +3FE H10 H(N[5a]C[5a,6a]C[5a]) +3FE H11 H(C[6a]N[6a]2) +3FE H12 H(C[6]C[6]O[6]H) +3FE H13 H(C[6]C[6]O[6]H) +3FE H14 H(C[6]C[6]O[6]H) +3FE H15 H(C[6]C[6]O[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3FE N5 C17 TRIPLE n 1.149 0.0200 1.149 0.0200 -3FE C3 C17 SINGLE n 1.443 0.0100 1.443 0.0100 -3FE C2 C3 SINGLE y 1.386 0.0100 1.386 0.0100 -3FE C4 C3 DOUBLE y 1.392 0.0100 1.392 0.0100 -3FE C1 C2 DOUBLE y 1.377 0.0100 1.377 0.0100 -3FE C4 C5 SINGLE y 1.391 0.0100 1.391 0.0100 -3FE C6 C1 SINGLE y 1.383 0.0100 1.383 0.0100 -3FE C14 O1 SINGLE n 1.423 0.0105 1.423 0.0105 -3FE C13 C14 SINGLE n 1.508 0.0100 1.508 0.0100 -3FE C6 C5 DOUBLE y 1.391 0.0100 1.391 0.0100 -3FE C7 C5 SINGLE n 1.474 0.0100 1.474 0.0100 -3FE O1 C15 SINGLE n 1.423 0.0105 1.423 0.0105 -3FE C13 N4 SINGLE n 1.463 0.0100 1.463 0.0100 -3FE C7 C8 DOUBLE y 1.371 0.0100 1.371 0.0100 -3FE C7 C10 SINGLE y 1.446 0.0100 1.446 0.0100 -3FE C8 N1 SINGLE y 1.376 0.0100 1.376 0.0100 -3FE C16 C15 SINGLE n 1.508 0.0100 1.508 0.0100 -3FE C16 N4 SINGLE n 1.463 0.0100 1.463 0.0100 -3FE C11 N4 SINGLE n 1.377 0.0197 1.377 0.0197 -3FE C10 C11 DOUBLE y 1.413 0.0168 1.413 0.0168 -3FE C9 C10 SINGLE y 1.416 0.0100 1.416 0.0100 -3FE C9 N1 SINGLE y 1.363 0.0100 1.363 0.0100 -3FE N2 C11 SINGLE y 1.339 0.0118 1.339 0.0118 -3FE N3 C9 DOUBLE y 1.342 0.0100 1.342 0.0100 -3FE N2 C12 DOUBLE y 1.341 0.0100 1.341 0.0100 -3FE N3 C12 SINGLE y 1.330 0.0100 1.330 0.0100 -3FE C4 H1 SINGLE n 1.082 0.0130 0.932 0.0100 -3FE C6 H2 SINGLE n 1.082 0.0130 0.942 0.0125 -3FE C13 H3 SINGLE n 1.089 0.0100 0.983 0.0140 -3FE C13 H4 SINGLE n 1.089 0.0100 0.983 0.0140 -3FE C8 H5 SINGLE n 1.082 0.0130 0.932 0.0100 -3FE C16 H6 SINGLE n 1.089 0.0100 0.983 0.0140 -3FE C16 H7 SINGLE n 1.089 0.0100 0.983 0.0140 -3FE C1 H8 SINGLE n 1.082 0.0130 0.945 0.0124 -3FE C2 H9 SINGLE n 1.082 0.0130 0.941 0.0168 -3FE N1 H10 SINGLE n 1.016 0.0100 0.860 0.0100 -3FE C12 H11 SINGLE n 1.082 0.0130 0.945 0.0200 -3FE C14 H12 SINGLE n 1.089 0.0100 0.980 0.0155 -3FE C14 H13 SINGLE n 1.089 0.0100 0.980 0.0155 -3FE C15 H14 SINGLE n 1.089 0.0100 0.980 0.0155 -3FE C15 H15 SINGLE n 1.089 0.0100 0.980 0.0155 +3FE N5 C17 TRIPLE n 1.143 0.0104 1.143 0.0104 +3FE C3 C17 SINGLE n 1.443 0.0100 1.443 0.0100 +3FE C2 C3 SINGLE y 1.390 0.0127 1.390 0.0127 +3FE C4 C3 DOUBLE y 1.390 0.0100 1.390 0.0100 +3FE C1 C2 DOUBLE y 1.382 0.0121 1.382 0.0121 +3FE C4 C5 SINGLE y 1.392 0.0104 1.392 0.0104 +3FE C6 C1 SINGLE y 1.384 0.0100 1.384 0.0100 +3FE C14 O1 SINGLE n 1.423 0.0108 1.423 0.0108 +3FE C13 C14 SINGLE n 1.506 0.0123 1.506 0.0123 +3FE C6 C5 DOUBLE y 1.392 0.0100 1.392 0.0100 +3FE C7 C5 SINGLE n 1.474 0.0100 1.474 0.0100 +3FE O1 C15 SINGLE n 1.423 0.0108 1.423 0.0108 +3FE C13 N4 SINGLE n 1.464 0.0100 1.464 0.0100 +3FE C7 C8 DOUBLE y 1.371 0.0100 1.371 0.0100 +3FE C7 C10 SINGLE y 1.446 0.0116 1.446 0.0116 +3FE C8 N1 SINGLE y 1.374 0.0100 1.374 0.0100 +3FE C16 C15 SINGLE n 1.506 0.0123 1.506 0.0123 +3FE C16 N4 SINGLE n 1.464 0.0100 1.464 0.0100 +3FE C11 N4 SINGLE n 1.368 0.0200 1.368 0.0200 +3FE C10 C11 DOUBLE y 1.421 0.0100 1.421 0.0100 +3FE C9 C10 SINGLE y 1.422 0.0200 1.422 0.0200 +3FE C9 N1 SINGLE y 1.363 0.0100 1.363 0.0100 +3FE N2 C11 SINGLE y 1.341 0.0127 1.341 0.0127 +3FE N3 C9 DOUBLE y 1.340 0.0100 1.340 0.0100 +3FE N2 C12 DOUBLE y 1.341 0.0100 1.341 0.0100 +3FE N3 C12 SINGLE y 1.326 0.0100 1.326 0.0100 +3FE C4 H1 SINGLE n 1.085 0.0150 0.937 0.0100 +3FE C6 H2 SINGLE n 1.085 0.0150 0.942 0.0135 +3FE C13 H3 SINGLE n 1.092 0.0100 0.982 0.0129 +3FE C13 H4 SINGLE n 1.092 0.0100 0.982 0.0129 +3FE C8 H5 SINGLE n 1.085 0.0150 0.937 0.0110 +3FE C16 H6 SINGLE n 1.092 0.0100 0.982 0.0129 +3FE C16 H7 SINGLE n 1.092 0.0100 0.982 0.0129 +3FE C1 H8 SINGLE n 1.085 0.0150 0.948 0.0134 +3FE C2 H9 SINGLE n 1.085 0.0150 0.943 0.0163 +3FE N1 H10 SINGLE n 1.013 0.0120 0.865 0.0152 +3FE C12 H11 SINGLE n 1.085 0.0150 0.946 0.0200 +3FE C14 H12 SINGLE n 1.092 0.0100 0.979 0.0170 +3FE C14 H13 SINGLE n 1.092 0.0100 0.979 0.0170 +3FE C15 H14 SINGLE n 1.092 0.0100 0.979 0.0170 +3FE C15 H15 SINGLE n 1.092 0.0100 0.979 0.0170 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -117,76 +161,77 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3FE C9 N3 C12 113.014 1.50 -3FE C3 C4 C5 120.305 1.50 -3FE C3 C4 H1 119.931 1.50 -3FE C5 C4 H1 119.764 1.50 -3FE C11 N2 C12 118.441 1.50 -3FE C5 C7 C8 126.813 1.76 -3FE C5 C7 C10 126.865 2.23 -3FE C8 C7 C10 106.322 1.50 -3FE C1 C6 C5 121.048 1.50 -3FE C1 C6 H2 119.605 1.50 -3FE C5 C6 H2 119.347 1.50 -3FE C10 C9 N1 108.171 1.50 -3FE C10 C9 N3 124.798 1.50 -3FE N1 C9 N3 127.031 1.65 -3FE C14 C13 N4 109.606 1.50 -3FE C14 C13 H3 109.720 1.50 -3FE C14 C13 H4 109.720 1.50 -3FE N4 C13 H3 109.603 1.50 -3FE N4 C13 H4 109.603 1.50 -3FE H3 C13 H4 108.247 1.50 -3FE C7 C8 N1 110.542 1.50 -3FE C7 C8 H5 125.014 1.86 -3FE N1 C8 H5 124.444 1.50 -3FE C15 C16 N4 109.606 1.50 -3FE C15 C16 H6 109.720 1.50 -3FE C15 C16 H7 109.720 1.50 -3FE N4 C16 H6 109.603 1.50 -3FE N4 C16 H7 109.603 1.50 -3FE H6 C16 H7 108.247 1.50 -3FE C2 C1 C6 120.748 1.50 -3FE C2 C1 H8 119.681 1.50 -3FE C6 C1 H8 119.571 1.50 -3FE C3 C2 C1 119.329 1.50 -3FE C3 C2 H9 120.575 1.50 -3FE C1 C2 H9 120.095 1.50 -3FE C17 C3 C2 120.322 1.50 -3FE C17 C3 C4 120.171 1.50 -3FE C2 C3 C4 119.507 1.50 -3FE C4 C5 C6 119.063 1.50 -3FE C4 C5 C7 120.454 1.50 -3FE C6 C5 C7 120.483 1.50 -3FE C8 N1 C9 108.210 1.50 -3FE C8 N1 H10 126.012 1.50 -3FE C9 N1 H10 125.777 1.50 -3FE C7 C10 C11 135.653 2.28 -3FE C7 C10 C9 106.754 1.50 -3FE C11 C10 C9 117.593 1.50 -3FE N4 C11 C10 121.668 3.00 -3FE N4 C11 N2 118.767 1.50 -3FE C10 C11 N2 119.565 1.64 -3FE N2 C12 N3 126.589 1.50 -3FE N2 C12 H11 116.930 1.50 -3FE N3 C12 H11 116.481 1.50 -3FE C13 N4 C16 111.358 1.58 -3FE C13 N4 C11 119.523 2.44 -3FE C16 N4 C11 119.523 2.44 -3FE O1 C14 C13 111.654 1.50 -3FE O1 C14 H12 109.195 1.50 -3FE O1 C14 H13 109.195 1.50 -3FE C13 C14 H12 109.316 1.50 -3FE C13 C14 H13 109.316 1.50 -3FE H12 C14 H13 108.175 1.50 -3FE C14 O1 C15 109.829 1.50 -3FE O1 C15 C16 111.654 1.50 -3FE O1 C15 H14 109.195 1.50 -3FE O1 C15 H15 109.195 1.50 -3FE C16 C15 H14 109.316 1.50 -3FE C16 C15 H15 109.316 1.50 -3FE H14 C15 H15 108.175 1.50 -3FE N5 C17 C3 177.968 1.50 +3FE C9 N3 C12 112.358 1.50 +3FE C3 C4 C5 120.997 1.50 +3FE C3 C4 H1 120.083 1.50 +3FE C5 C4 H1 118.921 1.50 +3FE C11 N2 C12 118.532 2.41 +3FE C5 C7 C8 126.801 2.80 +3FE C5 C7 C10 126.866 3.00 +3FE C8 C7 C10 106.333 1.50 +3FE C1 C6 C5 120.919 1.50 +3FE C1 C6 H2 119.653 1.50 +3FE C5 C6 H2 119.428 1.50 +3FE C10 C9 N1 108.189 1.50 +3FE C10 C9 N3 124.983 1.50 +3FE N1 C9 N3 126.828 2.60 +3FE C14 C13 N4 109.575 1.50 +3FE C14 C13 H3 109.739 1.50 +3FE C14 C13 H4 109.739 1.50 +3FE N4 C13 H3 109.612 1.50 +3FE N4 C13 H4 109.612 1.50 +3FE H3 C13 H4 108.263 1.50 +3FE C7 C8 N1 110.578 1.50 +3FE C7 C8 H5 124.958 2.65 +3FE N1 C8 H5 124.464 1.50 +3FE C15 C16 N4 109.575 1.50 +3FE C15 C16 H6 109.739 1.50 +3FE C15 C16 H7 109.739 1.50 +3FE N4 C16 H6 109.612 1.50 +3FE N4 C16 H7 109.612 1.50 +3FE H6 C16 H7 108.263 1.50 +3FE C2 C1 C6 120.548 1.50 +3FE C2 C1 H8 119.770 1.50 +3FE C6 C1 H8 119.683 1.50 +3FE C3 C2 C1 119.126 1.50 +3FE C3 C2 H9 120.652 1.50 +3FE C1 C2 H9 120.223 1.50 +3FE C17 C3 C2 120.344 1.50 +3FE C17 C3 C4 120.199 1.50 +3FE C2 C3 C4 119.457 1.50 +3FE C4 C5 C6 118.954 1.50 +3FE C4 C5 C7 120.459 1.50 +3FE C6 C5 C7 120.588 1.50 +3FE C8 N1 C9 108.224 1.50 +3FE C8 N1 H10 126.040 1.50 +3FE C9 N1 H10 125.736 1.50 +3FE C7 C10 C11 135.531 3.00 +3FE C7 C10 C9 106.676 1.50 +3FE C11 C10 C9 117.793 1.75 +3FE N4 C11 C10 122.055 3.00 +3FE N4 C11 N2 118.194 1.50 +3FE C10 C11 N2 119.751 3.00 +3FE N2 C12 N3 126.582 1.50 +3FE N2 C12 H11 116.927 1.50 +3FE N3 C12 H11 116.491 1.50 +3FE C13 N4 C16 114.050 3.00 +3FE C13 N4 C11 122.975 3.00 +3FE C16 N4 C11 122.975 3.00 +3FE O1 C14 C13 111.667 1.50 +3FE O1 C14 H12 109.192 1.50 +3FE O1 C14 H13 109.192 1.50 +3FE C13 C14 H12 109.304 1.50 +3FE C13 C14 H13 109.304 1.50 +3FE H12 C14 H13 108.237 1.54 +3FE C14 O1 C15 109.840 1.50 +3FE O1 C15 C16 111.667 1.50 +3FE O1 C15 H14 109.192 1.50 +3FE O1 C15 H15 109.192 1.50 +3FE C16 C15 H14 109.304 1.50 +3FE C16 C15 H15 109.304 1.50 +3FE H14 C15 H15 108.237 1.54 +3FE N5 C17 C3 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -197,81 +242,122 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3FE const_55 N2 C12 N3 C9 0.000 10.0 2 -3FE const_sp2_sp2_1 C10 C9 N3 C12 0.000 5.0 2 -3FE const_35 C6 C1 C2 C3 0.000 10.0 2 -3FE const_32 C1 C2 C3 C17 180.000 10.0 2 -3FE other_tor_1 N5 C17 C3 C2 90.000 10.0 1 -3FE const_10 C7 C10 C11 N4 0.000 10.0 2 -3FE sp2_sp2_5 C10 C11 N4 C13 180.000 5.0 2 -3FE sp3_sp3_10 C13 C14 O1 C15 -60.000 10.0 3 -3FE const_29 C17 C3 C4 C5 180.000 10.0 2 -3FE const_47 C3 C4 C5 C6 0.000 10.0 2 -3FE sp3_sp3_13 C16 C15 O1 C14 60.000 10.0 3 -3FE const_12 N4 C11 N2 C12 180.000 10.0 2 -3FE const_13 N3 C12 N2 C11 0.000 10.0 2 -3FE sp2_sp2_1 C4 C5 C7 C8 180.000 5.0 2 -3FE const_54 C11 C10 C7 C5 0.000 10.0 2 -3FE const_17 C5 C7 C8 N1 180.000 10.0 2 -3FE const_39 C2 C1 C6 C5 0.000 10.0 2 -3FE const_43 C4 C5 C6 C1 0.000 10.0 2 -3FE const_23 C10 C9 N1 C8 0.000 10.0 2 -3FE const_sp2_sp2_3 C7 C10 C9 N1 0.000 5.0 2 -3FE sp2_sp3_7 C16 N4 C13 C14 0.000 10.0 6 -3FE sp3_sp3_1 N4 C13 C14 O1 60.000 10.0 3 -3FE const_19 C7 C8 N1 C9 0.000 10.0 2 -3FE sp2_sp3_1 C13 N4 C16 C15 0.000 10.0 6 -3FE sp3_sp3_16 O1 C15 C16 N4 -60.000 10.0 3 +3FE const_0 N2 C12 N3 C9 0.000 0.0 1 +3FE const_1 C10 C9 N3 C12 0.000 0.0 1 +3FE const_2 C6 C1 C2 C3 0.000 0.0 1 +3FE const_3 C1 C2 C3 C17 180.000 0.0 1 +3FE const_4 C7 C10 C11 N4 0.000 0.0 1 +3FE sp2_sp2_1 C10 C11 N4 C13 180.000 5.0 2 +3FE sp3_sp3_1 C13 C14 O1 C15 -60.000 10.0 3 +3FE const_5 C17 C3 C4 C5 180.000 0.0 1 +3FE const_6 C3 C4 C5 C6 0.000 0.0 1 +3FE sp3_sp3_2 C16 C15 O1 C14 60.000 10.0 3 +3FE const_7 N4 C11 N2 C12 180.000 0.0 1 +3FE const_8 N3 C12 N2 C11 0.000 0.0 1 +3FE sp2_sp2_2 C4 C5 C7 C8 180.000 5.0 2 +3FE const_9 C11 C10 C7 C5 0.000 0.0 1 +3FE const_10 C5 C7 C8 N1 180.000 0.0 1 +3FE const_11 C2 C1 C6 C5 0.000 0.0 1 +3FE const_12 C4 C5 C6 C1 0.000 0.0 1 +3FE const_13 C10 C9 N1 C8 0.000 0.0 1 +3FE const_14 C7 C10 C9 N1 0.000 0.0 1 +3FE sp2_sp3_1 C16 N4 C13 C14 0.000 20.0 6 +3FE sp3_sp3_3 N4 C13 C14 O1 60.000 10.0 3 +3FE const_15 C7 C8 N1 C9 0.000 0.0 1 +3FE sp2_sp3_2 C13 N4 C16 C15 0.000 20.0 6 +3FE sp3_sp3_4 O1 C15 C16 N4 -60.000 10.0 3 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3FE plan-1 C10 0.020 -3FE plan-1 C11 0.020 -3FE plan-1 C12 0.020 -3FE plan-1 C5 0.020 -3FE plan-1 C7 0.020 -3FE plan-1 C8 0.020 -3FE plan-1 C9 0.020 -3FE plan-1 H10 0.020 -3FE plan-1 H11 0.020 -3FE plan-1 H5 0.020 -3FE plan-1 N1 0.020 -3FE plan-1 N2 0.020 -3FE plan-1 N3 0.020 -3FE plan-1 N4 0.020 -3FE plan-2 C1 0.020 -3FE plan-2 C17 0.020 -3FE plan-2 C2 0.020 -3FE plan-2 C3 0.020 -3FE plan-2 C4 0.020 -3FE plan-2 C5 0.020 -3FE plan-2 C6 0.020 -3FE plan-2 C7 0.020 -3FE plan-2 H1 0.020 -3FE plan-2 H2 0.020 -3FE plan-2 H8 0.020 -3FE plan-2 H9 0.020 +3FE plan-1 C10 0.020 +3FE plan-1 C11 0.020 +3FE plan-1 C12 0.020 +3FE plan-1 C7 0.020 +3FE plan-1 C9 0.020 +3FE plan-1 H11 0.020 +3FE plan-1 N1 0.020 +3FE plan-1 N2 0.020 +3FE plan-1 N3 0.020 +3FE plan-1 N4 0.020 +3FE plan-2 C1 0.020 +3FE plan-2 C17 0.020 +3FE plan-2 C2 0.020 +3FE plan-2 C3 0.020 +3FE plan-2 C4 0.020 +3FE plan-2 C5 0.020 +3FE plan-2 C6 0.020 +3FE plan-2 C7 0.020 +3FE plan-2 H1 0.020 +3FE plan-2 H2 0.020 +3FE plan-2 H8 0.020 +3FE plan-2 H9 0.020 +3FE plan-3 C10 0.020 +3FE plan-3 C11 0.020 +3FE plan-3 C5 0.020 +3FE plan-3 C7 0.020 +3FE plan-3 C8 0.020 +3FE plan-3 C9 0.020 +3FE plan-3 H10 0.020 +3FE plan-3 H5 0.020 +3FE plan-3 N1 0.020 +3FE plan-3 N3 0.020 +3FE plan-4 C11 0.020 +3FE plan-4 C13 0.020 +3FE plan-4 C16 0.020 +3FE plan-4 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3FE ring-1 N3 YES +3FE ring-1 N2 YES +3FE ring-1 C9 YES +3FE ring-1 C10 YES +3FE ring-1 C11 YES +3FE ring-1 C12 YES +3FE ring-2 C4 YES +3FE ring-2 C6 YES +3FE ring-2 C1 YES +3FE ring-2 C2 YES +3FE ring-2 C3 YES +3FE ring-2 C5 YES +3FE ring-3 C7 YES +3FE ring-3 C9 YES +3FE ring-3 C8 YES +3FE ring-3 N1 YES +3FE ring-3 C10 YES +3FE ring-4 C13 NO +3FE ring-4 C16 NO +3FE ring-4 N4 NO +3FE ring-4 C14 NO +3FE ring-4 O1 NO +3FE ring-4 C15 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3FE SMILES ACDLabs 12.01 N#Cc1cccc(c1)c3c2c(ncnc2nc3)N4CCOCC4 -3FE InChI InChI 1.03 InChI=1S/C17H15N5O/c18-9-12-2-1-3-13(8-12)14-10-19-16-15(14)17(21-11-20-16)22-4-6-23-7-5-22/h1-3,8,10-11H,4-7H2,(H,19,20,21) -3FE InChIKey InChI 1.03 BHTWDJBVZQBRKP-UHFFFAOYSA-N -3FE SMILES_CANONICAL CACTVS 3.385 N#Cc1cccc(c1)c2c[nH]c3ncnc(N4CCOCC4)c23 -3FE SMILES CACTVS 3.385 N#Cc1cccc(c1)c2c[nH]c3ncnc(N4CCOCC4)c23 -3FE SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cc(cc(c1)c2c[nH]c3c2c(ncn3)N4CCOCC4)C#N -3FE SMILES "OpenEye OEToolkits" 1.9.2 c1cc(cc(c1)c2c[nH]c3c2c(ncn3)N4CCOCC4)C#N +3FE SMILES ACDLabs 12.01 "N#Cc1cccc(c1)c3c2c(ncnc2nc3)N4CCOCC4" +3FE InChI InChI 1.03 "InChI=1S/C17H15N5O/c18-9-12-2-1-3-13(8-12)14-10-19-16-15(14)17(21-11-20-16)22-4-6-23-7-5-22/h1-3,8,10-11H,4-7H2,(H,19,20,21)" +3FE InChIKey InChI 1.03 BHTWDJBVZQBRKP-UHFFFAOYSA-N +3FE SMILES_CANONICAL CACTVS 3.385 "N#Cc1cccc(c1)c2c[nH]c3ncnc(N4CCOCC4)c23" +3FE SMILES CACTVS 3.385 "N#Cc1cccc(c1)c2c[nH]c3ncnc(N4CCOCC4)c23" +3FE SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)c2c[nH]c3c2c(ncn3)N4CCOCC4)C#N" +3FE SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)c2c[nH]c3c2c(ncn3)N4CCOCC4)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3FE acedrg 243 "dictionary generator" -3FE acedrg_database 11 "data source" -3FE rdkit 2017.03.2 "Chemoinformatics tool" -3FE refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3FE acedrg 326 "dictionary generator" +3FE acedrg_database 12 "data source" +3FE rdkit 2023.03.3 "Chemoinformatics tool" +3FE servalcat 0.4.120 'optimization tool' diff --git a/3/3GO.cif b/3/3GO.cif index 903ecff56..0297818dd 100644 --- a/3/3GO.cif +++ b/3/3GO.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,166 +7,239 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3GO 3GO "4-[[(2R,3S,4R,5R)-5-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitrile" NON-POLYMER 66 40 . -# +3GO 3GO "4-[[(2R,3S,4R,5R)-5-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitrile" NON-POLYMER 66 40 . + data_comp_3GO -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3GO C28 C CR16 0 20.308 -2.663 3.596 -3GO C35 C CR66 0 21.050 -3.593 4.369 -3GO C40 C CR16 0 20.460 -4.389 5.383 -3GO C39 C CR16 0 21.237 -5.259 6.084 -3GO C38 C CR16 0 22.611 -5.338 5.774 -3GO N37 N NRD6 0 23.207 -4.618 4.838 -3GO C36 C CR66 0 22.433 -3.737 4.125 -3GO C27 C CR16 0 23.038 -2.952 3.118 -3GO C26 C CR16 0 22.296 -2.066 2.390 -3GO C25 C CR6 0 20.903 -1.909 2.620 -3GO C24 C CH2 0 20.111 -0.922 1.800 -3GO N23 N NH1 0 18.790 -1.374 1.392 -3GO C6 C CR5 0 18.630 -2.476 0.619 -3GO N7 N NRD5 0 19.516 -2.909 -0.260 -3GO C8 C CR56 0 18.944 -4.049 -0.816 -3GO C4 C CR6 0 19.384 -4.960 -1.801 -3GO N10 N NH2 0 20.554 -4.863 -2.427 -3GO N1 N NRD6 0 18.558 -5.990 -2.120 -3GO C2 C CR16 0 17.378 -6.084 -1.486 -3GO N3 N NRD6 0 16.862 -5.289 -0.547 -3GO C9 C CR56 0 17.701 -4.280 -0.253 -3GO N5 N NT 0 17.498 -3.278 0.661 -3GO C11 C CH1 0 16.301 -3.127 1.499 -3GO O12 O O2 0 16.085 -1.758 1.760 -3GO C31 C CH1 0 16.400 -3.768 2.879 -3GO O34 O OH1 0 16.206 -5.164 2.815 -3GO C32 C CH1 0 15.282 -3.024 3.620 -3GO O33 O OH1 0 14.021 -3.665 3.463 -3GO C13 C CH1 0 15.273 -1.635 2.956 -3GO C14 C CH2 0 15.811 -0.505 3.806 -3GO O15 O O2 0 17.112 -0.820 4.288 -3GO C16 C CH2 0 17.635 0.206 5.123 -3GO C17 C CR6 0 19.002 -0.179 5.641 -3GO C18 C CR16 0 20.145 0.422 5.138 -3GO C19 C CR16 0 21.390 0.080 5.604 -3GO C20 C CR6 0 21.517 -0.881 6.600 -3GO C29 C CSP 0 22.822 -1.243 7.093 -3GO N30 N NSP 0 23.864 -1.561 7.458 -3GO C21 C CR16 0 20.382 -1.491 7.118 -3GO C22 C CR16 0 19.133 -1.135 6.635 -3GO H28 H H 0 19.388 -2.563 3.754 -3GO H40 H H 0 19.539 -4.313 5.567 -3GO H39 H H 0 20.868 -5.798 6.763 -3GO H38 H H 0 23.142 -5.943 6.265 -3GO H27 H H 0 23.961 -3.044 2.950 -3GO H26 H H 0 22.716 -1.552 1.723 -3GO H24 H H 0 20.623 -0.698 0.995 -3GO H24A H H 0 20.006 -0.097 2.319 -3GO HN23 H H 0 18.079 -0.931 1.635 -3GO HN10 H H 0 21.036 -5.583 -2.563 -3GO HN1A H H 0 20.838 -4.079 -2.699 -3GO H2 H H 0 16.837 -6.816 -1.740 -3GO H11 H H 0 15.516 -3.504 1.023 -3GO H31 H H 0 17.281 -3.566 3.291 -3GO HO34 H H 0 16.554 -5.525 3.500 -3GO H32 H H 0 15.503 -2.944 4.583 -3GO HO33 H H 0 13.514 -3.430 4.103 -3GO H13 H H 0 14.355 -1.409 2.692 -3GO H14 H H 0 15.205 -0.351 4.563 -3GO H14A H H 0 15.848 0.317 3.272 -3GO H16 H H 0 17.031 0.356 5.880 -3GO H16A H H 0 17.698 1.042 4.614 -3GO H18 H H 0 20.067 1.074 4.461 -3GO H19 H H 0 22.154 0.498 5.248 -3GO H21 H H 0 20.457 -2.143 7.792 -3GO H22 H H 0 18.362 -1.549 6.986 +3GO C28 C28 C CR16 0 20.245 -2.732 3.739 +3GO C35 C35 C CR66 0 20.842 -3.621 4.659 +3GO C40 C40 C CR16 0 20.104 -4.288 5.661 +3GO C39 C39 C CR16 0 20.748 -5.127 6.509 +3GO C38 C38 C CR16 0 22.133 -5.304 6.363 +3GO N37 N37 N N20 0 22.869 -4.705 5.447 +3GO C36 C36 C CR66 0 22.232 -3.853 4.579 +3GO C27 C27 C CR16 0 22.980 -3.193 3.584 +3GO C26 C26 C CR16 0 22.371 -2.343 2.710 +3GO C25 C25 C CR6 0 20.977 -2.098 2.772 +3GO C24 C24 C CH2 0 20.326 -1.151 1.792 +3GO N23 N23 N NH1 0 18.991 -1.545 1.389 +3GO C6 C6 C CR5 0 18.727 -2.553 0.509 +3GO N7 N7 N N20 0 19.590 -3.067 -0.387 +3GO C8 C8 C CR56 0 18.919 -4.096 -1.028 +3GO C4 C4 C CR6 0 19.288 -4.974 -2.065 +3GO N10 N10 N NH2 0 20.476 -4.951 -2.670 +3GO N1 N1 N N20 0 18.370 -5.892 -2.456 +3GO C2 C2 C CR16 0 17.181 -5.909 -1.843 +3GO N3 N3 N N20 0 16.731 -5.136 -0.860 +3GO C9 C9 C CR56 0 17.657 -4.236 -0.491 +3GO N5 N5 N NH0 0 17.546 -3.276 0.487 +3GO C11 C11 C CH1 0 16.331 -3.110 1.309 +3GO O12 O12 O O2 0 16.305 -1.797 1.853 +3GO C31 C31 C CH1 0 16.272 -4.067 2.504 +3GO O34 O34 O OH1 0 15.541 -5.217 2.126 +3GO C32 C32 C CH1 0 15.620 -3.230 3.621 +3GO O33 O33 O OH1 0 14.355 -3.757 4.011 +3GO C13 C13 C CH1 0 15.454 -1.823 3.019 +3GO C14 C14 C CH2 0 15.798 -0.654 3.907 +3GO O15 O15 O O2 0 17.174 -0.701 4.290 +3GO C16 C16 C CH2 0 17.534 0.206 5.349 +3GO C17 C17 C CR6 0 18.998 0.046 5.684 +3GO C18 C18 C CR16 0 19.963 0.756 4.985 +3GO C19 C19 C CR16 0 21.296 0.618 5.279 +3GO C20 C20 C CR6 0 21.694 -0.241 6.290 +3GO C29 C29 C CSP 0 23.092 -0.388 6.602 +3GO N30 N30 N NSP 0 24.202 -0.504 6.849 +3GO C21 C21 C CR16 0 20.746 -0.959 7.001 +3GO C22 C22 C CR16 0 19.407 -0.813 6.695 +3GO H28 H28 H H 0 19.318 -2.576 3.792 +3GO H40 H40 H H 0 19.176 -4.151 5.736 +3GO H39 H39 H H 0 20.277 -5.583 7.184 +3GO H38 H38 H H 0 22.569 -5.889 6.958 +3GO H27 H27 H H 0 23.904 -3.343 3.523 +3GO H26 H26 H H 0 22.889 -1.911 2.049 +3GO H24 H24 H H 0 20.883 -1.082 0.985 +3GO H24A H24A H H 0 20.272 -0.259 2.197 +3GO HN23 HN23 H H 0 18.340 -1.079 1.721 +3GO HN10 HN10 H H 0 20.657 -5.523 -3.315 +3GO HN1A HN1A H H 0 21.082 -4.361 -2.425 +3GO H2 H2 H H 0 16.575 -6.566 -2.153 +3GO H11 H11 H H 0 15.511 -3.255 0.719 +3GO H31 H31 H H 0 17.193 -4.319 2.771 +3GO HO34 HO34 H H 0 15.588 -5.806 2.725 +3GO H32 H32 H H 0 16.222 -3.210 4.410 +3GO HO33 HO33 H H 0 14.083 -3.393 4.719 +3GO H13 H13 H H 0 14.510 -1.701 2.734 +3GO H14 H14 H H 0 15.221 -0.675 4.705 +3GO H14A H14A H H 0 15.617 0.183 3.424 +3GO H16 H16 H H 0 16.987 0.021 6.151 +3GO H16A H16A H H 0 17.356 1.137 5.070 +3GO H18 H18 H H 0 19.698 1.343 4.294 +3GO H19 H19 H H 0 21.937 1.110 4.792 +3GO H21 H21 H H 0 21.010 -1.547 7.690 +3GO H22 H22 H H 0 18.762 -1.303 7.180 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3GO C28 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|H<1>} +3GO C35 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{1|C<4>,2|C<3>,2|H<1>} +3GO C40 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +3GO C39 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +3GO C38 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +3GO N37 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +3GO C36 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){2|C<3>,4|H<1>} +3GO C27 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|C<4>,3|C<3>} +3GO C26 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>} +3GO C25 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CHHN){1|H<1>,2|C<3>} +3GO C24 C(C[6a]C[6a]2)(NC[5a]H)(H)2 +3GO N23 N(C[5a]N[5a]2)(CC[6a]HH)(H) +3GO C6 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(NCH){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +3GO N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|C<4>,1|N<3>,2|N<2>} +3GO C8 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>} +3GO C4 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +3GO N10 N(C[6a]C[5a,6a]N[6a])(H)2 +3GO N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +3GO C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +3GO N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +3GO C9 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|O<2>,2|H<1>,2|N<3>} +3GO N5 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]N){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +3GO C11 C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|N<3>,1|O<2>,2|H<1>,2|N<2>} +3GO O12 O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +3GO C31 C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +3GO O34 O(C[5]C[5]2H)(H) +3GO C32 C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +3GO O33 O(C[5]C[5]2H)(H) +3GO C13 C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +3GO C14 C(C[5]C[5]O[5]H)(OC)(H)2 +3GO O15 O(CC[6a]HH)(CC[5]HH) +3GO C16 C(C[6a]C[6a]2)(OC)(H)2 +3GO C17 C[6a](C[6a]C[6a]H)2(CHHO){1|C<3>,2|H<1>} +3GO C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +3GO C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +3GO C20 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +3GO C29 C(C[6a]C[6a]2)(N) +3GO N30 N(CC[6a]) +3GO C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +3GO C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +3GO H28 H(C[6a]C[6a,6a]C[6a]) +3GO H40 H(C[6a]C[6a,6a]C[6a]) +3GO H39 H(C[6a]C[6a]2) +3GO H38 H(C[6a]C[6a]N[6a]) +3GO H27 H(C[6a]C[6a,6a]C[6a]) +3GO H26 H(C[6a]C[6a]2) +3GO H24 H(CC[6a]HN) +3GO H24A H(CC[6a]HN) +3GO HN23 H(NC[5a]C) +3GO HN10 H(NC[6a]H) +3GO HN1A H(NC[6a]H) +3GO H2 H(C[6a]N[6a]2) +3GO H11 H(C[5]N[5a]C[5]O[5]) +3GO H31 H(C[5]C[5]2O) +3GO HO34 H(OC[5]) +3GO H32 H(C[5]C[5]2O) +3GO HO33 H(OC[5]) +3GO H13 H(C[5]C[5]O[5]C) +3GO H14 H(CC[5]HO) +3GO H14A H(CC[5]HO) +3GO H16 H(CC[6a]HO) +3GO H16A H(CC[6a]HO) +3GO H18 H(C[6a]C[6a]2) +3GO H19 H(C[6a]C[6a]2) +3GO H21 H(C[6a]C[6a]2) +3GO H22 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3GO C28 C35 DOUBLE y 1.416 0.0100 1.416 0.0100 -3GO C28 C25 SINGLE y 1.365 0.0100 1.365 0.0100 -3GO C35 C40 SINGLE y 1.415 0.0100 1.415 0.0100 -3GO C35 C36 SINGLE y 1.407 0.0100 1.407 0.0100 -3GO C40 C39 DOUBLE y 1.358 0.0112 1.358 0.0112 -3GO C39 C38 SINGLE y 1.406 0.0100 1.406 0.0100 -3GO C38 N37 DOUBLE y 1.318 0.0100 1.318 0.0100 -3GO N37 C36 SINGLE y 1.368 0.0100 1.368 0.0100 -3GO C36 C27 DOUBLE y 1.410 0.0100 1.410 0.0100 -3GO C27 C26 SINGLE y 1.362 0.0100 1.362 0.0100 -3GO C26 C25 DOUBLE y 1.417 0.0100 1.417 0.0100 -3GO C25 C24 SINGLE n 1.506 0.0100 1.506 0.0100 -3GO C24 N23 SINGLE n 1.451 0.0119 1.451 0.0119 -3GO N23 C6 SINGLE n 1.353 0.0100 1.353 0.0100 -3GO C6 N7 DOUBLE y 1.318 0.0100 1.318 0.0100 -3GO C6 N5 SINGLE y 1.377 0.0200 1.377 0.0200 -3GO N7 C8 SINGLE y 1.391 0.0100 1.391 0.0100 -3GO C8 C4 DOUBLE y 1.409 0.0100 1.409 0.0100 -3GO C8 C9 SINGLE y 1.383 0.0100 1.383 0.0100 -3GO C4 N10 SINGLE n 1.330 0.0100 1.330 0.0100 -3GO C4 N1 SINGLE y 1.354 0.0100 1.354 0.0100 -3GO N1 C2 DOUBLE y 1.339 0.0100 1.339 0.0100 -3GO C2 N3 SINGLE y 1.330 0.0100 1.330 0.0100 -3GO N3 C9 DOUBLE y 1.341 0.0100 1.341 0.0100 -3GO C9 N5 SINGLE y 1.372 0.0100 1.372 0.0100 -3GO N5 C11 SINGLE n 1.458 0.0200 1.458 0.0200 -3GO C11 O12 SINGLE n 1.412 0.0100 1.412 0.0100 -3GO C11 C31 SINGLE n 1.527 0.0100 1.527 0.0100 -3GO O12 C13 SINGLE n 1.451 0.0100 1.451 0.0100 -3GO C31 O34 SINGLE n 1.411 0.0100 1.411 0.0100 -3GO C31 C32 SINGLE n 1.531 0.0100 1.531 0.0100 -3GO C32 O33 SINGLE n 1.422 0.0100 1.422 0.0100 -3GO C32 C13 SINGLE n 1.535 0.0100 1.535 0.0100 -3GO C13 C14 SINGLE n 1.511 0.0128 1.511 0.0128 -3GO C14 O15 SINGLE n 1.421 0.0100 1.421 0.0100 -3GO O15 C16 SINGLE n 1.420 0.0124 1.420 0.0124 -3GO C16 C17 SINGLE n 1.511 0.0100 1.511 0.0100 -3GO C17 C18 DOUBLE y 1.381 0.0100 1.381 0.0100 -3GO C17 C22 SINGLE y 1.381 0.0100 1.381 0.0100 -3GO C18 C19 SINGLE y 1.369 0.0100 1.369 0.0100 -3GO C19 C20 DOUBLE y 1.386 0.0100 1.386 0.0100 -3GO C20 C29 SINGLE n 1.441 0.0112 1.441 0.0112 -3GO C20 C21 SINGLE y 1.386 0.0100 1.386 0.0100 -3GO C29 N30 TRIPLE n 1.149 0.0200 1.149 0.0200 -3GO C21 C22 DOUBLE y 1.383 0.0100 1.383 0.0100 -3GO C28 H28 SINGLE n 1.082 0.0130 0.939 0.0158 -3GO C40 H40 SINGLE n 1.082 0.0130 0.942 0.0169 -3GO C39 H39 SINGLE n 1.082 0.0130 0.942 0.0187 -3GO C38 H38 SINGLE n 1.082 0.0130 0.943 0.0200 -3GO C27 H27 SINGLE n 1.082 0.0130 0.942 0.0200 -3GO C26 H26 SINGLE n 1.082 0.0130 0.941 0.0105 -3GO C24 H24 SINGLE n 1.089 0.0100 0.980 0.0102 -3GO C24 H24A SINGLE n 1.089 0.0100 0.980 0.0102 -3GO N23 HN23 SINGLE n 1.016 0.0100 0.873 0.0200 -3GO N10 HN10 SINGLE n 1.016 0.0100 0.877 0.0200 -3GO N10 HN1A SINGLE n 1.016 0.0100 0.877 0.0200 -3GO C2 H2 SINGLE n 1.082 0.0130 0.945 0.0200 -3GO C11 H11 SINGLE n 1.089 0.0100 0.993 0.0200 -3GO C31 H31 SINGLE n 1.089 0.0100 0.994 0.0200 -3GO O34 HO34 SINGLE n 0.970 0.0120 0.849 0.0200 -3GO C32 H32 SINGLE n 1.089 0.0100 0.992 0.0200 -3GO O33 HO33 SINGLE n 0.970 0.0120 0.849 0.0200 -3GO C13 H13 SINGLE n 1.089 0.0100 0.981 0.0200 -3GO C14 H14 SINGLE n 1.089 0.0100 0.981 0.0200 -3GO C14 H14A SINGLE n 1.089 0.0100 0.981 0.0200 -3GO C16 H16 SINGLE n 1.089 0.0100 0.980 0.0180 -3GO C16 H16A SINGLE n 1.089 0.0100 0.980 0.0180 -3GO C18 H18 SINGLE n 1.082 0.0130 0.943 0.0173 -3GO C19 H19 SINGLE n 1.082 0.0130 0.941 0.0168 -3GO C21 H21 SINGLE n 1.082 0.0130 0.941 0.0168 -3GO C22 H22 SINGLE n 1.082 0.0130 0.943 0.0173 +3GO C28 C35 DOUBLE y 1.412 0.0100 1.412 0.0100 +3GO C28 C25 SINGLE y 1.365 0.0101 1.365 0.0101 +3GO C35 C40 SINGLE y 1.414 0.0100 1.414 0.0100 +3GO C35 C36 SINGLE y 1.414 0.0100 1.414 0.0100 +3GO C40 C39 DOUBLE y 1.357 0.0130 1.357 0.0130 +3GO C39 C38 SINGLE y 1.402 0.0103 1.402 0.0103 +3GO C38 N37 DOUBLE y 1.317 0.0107 1.317 0.0107 +3GO N37 C36 SINGLE y 1.371 0.0184 1.371 0.0184 +3GO C36 C27 DOUBLE y 1.410 0.0100 1.410 0.0100 +3GO C27 C26 SINGLE y 1.362 0.0100 1.362 0.0100 +3GO C26 C25 DOUBLE y 1.415 0.0100 1.415 0.0100 +3GO C25 C24 SINGLE n 1.506 0.0100 1.506 0.0100 +3GO C24 N23 SINGLE n 1.446 0.0100 1.446 0.0100 +3GO N23 C6 SINGLE n 1.357 0.0129 1.357 0.0129 +3GO C6 N7 DOUBLE y 1.332 0.0200 1.332 0.0200 +3GO C6 N5 SINGLE y 1.367 0.0177 1.367 0.0177 +3GO N7 C8 SINGLE y 1.387 0.0100 1.387 0.0100 +3GO C8 C4 DOUBLE y 1.408 0.0100 1.408 0.0100 +3GO C8 C9 SINGLE y 1.383 0.0118 1.383 0.0118 +3GO C4 N10 SINGLE n 1.332 0.0107 1.332 0.0107 +3GO C4 N1 SINGLE y 1.355 0.0106 1.355 0.0106 +3GO N1 C2 DOUBLE y 1.338 0.0100 1.338 0.0100 +3GO C2 N3 SINGLE y 1.329 0.0100 1.329 0.0100 +3GO N3 C9 DOUBLE y 1.343 0.0114 1.343 0.0114 +3GO C9 N5 SINGLE y 1.373 0.0100 1.373 0.0100 +3GO N5 C11 SINGLE n 1.461 0.0196 1.461 0.0196 +3GO C11 O12 SINGLE n 1.423 0.0100 1.423 0.0100 +3GO C11 C31 SINGLE n 1.530 0.0107 1.530 0.0107 +3GO O12 C13 SINGLE n 1.444 0.0100 1.444 0.0100 +3GO C31 O34 SINGLE n 1.412 0.0100 1.412 0.0100 +3GO C31 C32 SINGLE n 1.532 0.0103 1.532 0.0103 +3GO C32 O33 SINGLE n 1.422 0.0100 1.422 0.0100 +3GO C32 C13 SINGLE n 1.532 0.0100 1.532 0.0100 +3GO C13 C14 SINGLE n 1.503 0.0100 1.503 0.0100 +3GO C14 O15 SINGLE n 1.419 0.0116 1.419 0.0116 +3GO O15 C16 SINGLE n 1.415 0.0200 1.415 0.0200 +3GO C16 C17 SINGLE n 1.508 0.0100 1.508 0.0100 +3GO C17 C18 DOUBLE y 1.387 0.0100 1.387 0.0100 +3GO C17 C22 SINGLE y 1.387 0.0100 1.387 0.0100 +3GO C18 C19 SINGLE y 1.372 0.0100 1.372 0.0100 +3GO C19 C20 DOUBLE y 1.386 0.0113 1.386 0.0113 +3GO C20 C29 SINGLE n 1.440 0.0107 1.440 0.0107 +3GO C20 C21 SINGLE y 1.386 0.0113 1.386 0.0113 +3GO C29 N30 TRIPLE n 1.143 0.0104 1.143 0.0104 +3GO C21 C22 DOUBLE y 1.382 0.0100 1.382 0.0100 +3GO C28 H28 SINGLE n 1.085 0.0150 0.943 0.0200 +3GO C40 H40 SINGLE n 1.085 0.0150 0.941 0.0175 +3GO C39 H39 SINGLE n 1.085 0.0150 0.941 0.0183 +3GO C38 H38 SINGLE n 1.085 0.0150 0.942 0.0200 +3GO C27 H27 SINGLE n 1.085 0.0150 0.938 0.0200 +3GO C26 H26 SINGLE n 1.085 0.0150 0.945 0.0100 +3GO C24 H24 SINGLE n 1.092 0.0100 0.982 0.0200 +3GO C24 H24A SINGLE n 1.092 0.0100 0.982 0.0200 +3GO N23 HN23 SINGLE n 1.013 0.0120 0.868 0.0200 +3GO N10 HN10 SINGLE n 1.013 0.0120 0.880 0.0200 +3GO N10 HN1A SINGLE n 1.013 0.0120 0.880 0.0200 +3GO C2 H2 SINGLE n 1.085 0.0150 0.946 0.0200 +3GO C11 H11 SINGLE n 1.092 0.0100 1.016 0.0200 +3GO C31 H31 SINGLE n 1.092 0.0100 0.991 0.0200 +3GO O34 HO34 SINGLE n 0.972 0.0180 0.839 0.0200 +3GO C32 H32 SINGLE n 1.092 0.0100 0.991 0.0200 +3GO O33 HO33 SINGLE n 0.972 0.0180 0.839 0.0200 +3GO C13 H13 SINGLE n 1.092 0.0100 0.990 0.0200 +3GO C14 H14 SINGLE n 1.092 0.0100 0.981 0.0200 +3GO C14 H14A SINGLE n 1.092 0.0100 0.981 0.0200 +3GO C16 H16 SINGLE n 1.092 0.0100 0.984 0.0200 +3GO C16 H16A SINGLE n 1.092 0.0100 0.984 0.0200 +3GO C18 H18 SINGLE n 1.085 0.0150 0.944 0.0143 +3GO C19 H19 SINGLE n 1.085 0.0150 0.943 0.0163 +3GO C21 H21 SINGLE n 1.085 0.0150 0.943 0.0163 +3GO C22 H22 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -175,126 +247,127 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3GO C35 C28 C25 121.420 1.50 -3GO C35 C28 H28 119.466 1.50 -3GO C25 C28 H28 119.114 1.50 -3GO C28 C35 C40 122.268 1.50 -3GO C28 C35 C36 118.819 1.50 -3GO C40 C35 C36 118.913 1.50 -3GO C35 C40 C39 119.666 1.50 -3GO C35 C40 H40 119.916 1.50 -3GO C39 C40 H40 120.417 1.50 -3GO C40 C39 C38 118.719 1.50 -3GO C40 C39 H39 120.780 1.50 -3GO C38 C39 H39 120.500 1.50 -3GO C39 C38 N37 124.040 1.50 -3GO C39 C38 H38 118.202 1.50 -3GO N37 C38 H38 117.758 1.50 -3GO C38 N37 C36 116.792 1.50 -3GO C35 C36 N37 121.869 1.50 -3GO C35 C36 C27 119.282 1.50 -3GO N37 C36 C27 118.849 1.50 -3GO C36 C27 C26 120.528 1.50 -3GO C36 C27 H27 119.492 1.50 -3GO C26 C27 H27 119.980 1.50 -3GO C27 C26 C25 121.134 1.50 -3GO C27 C26 H26 119.454 1.50 -3GO C25 C26 H26 119.412 1.50 -3GO C28 C25 C26 118.817 1.50 -3GO C28 C25 C24 121.151 1.50 -3GO C26 C25 C24 120.032 1.50 -3GO C25 C24 N23 114.801 1.50 -3GO C25 C24 H24 109.005 1.50 -3GO C25 C24 H24A 109.005 1.50 -3GO N23 C24 H24 108.736 1.50 -3GO N23 C24 H24A 108.736 1.50 -3GO H24 C24 H24A 107.855 1.50 -3GO C24 N23 C6 120.243 2.32 -3GO C24 N23 HN23 120.871 1.50 -3GO C6 N23 HN23 118.886 1.87 -3GO N23 C6 N7 124.435 2.83 -3GO N23 C6 N5 123.205 1.75 -3GO N7 C6 N5 112.361 1.94 -3GO C6 N7 C8 104.499 1.50 -3GO N7 C8 C4 132.208 1.50 -3GO N7 C8 C9 110.525 1.50 -3GO C4 C8 C9 117.267 1.50 -3GO C8 C4 N10 123.792 1.50 -3GO C8 C4 N1 117.409 1.50 -3GO N10 C4 N1 118.799 1.50 -3GO C4 N10 HN10 119.723 1.50 -3GO C4 N10 HN1A 119.723 1.50 -3GO HN10 N10 HN1A 120.554 1.88 -3GO C4 N1 C2 118.521 1.50 -3GO N1 C2 N3 129.332 1.50 -3GO N1 C2 H2 115.313 1.50 -3GO N3 C2 H2 115.355 1.50 -3GO C2 N3 C9 110.982 1.50 -3GO C8 C9 N3 126.489 1.50 -3GO C8 C9 N5 107.666 1.69 -3GO N3 C9 N5 125.845 1.50 -3GO C6 N5 C9 107.594 1.50 -3GO C6 N5 C11 126.078 2.46 -3GO C9 N5 C11 125.158 1.54 -3GO N5 C11 O12 108.167 1.51 -3GO N5 C11 C31 113.752 2.20 -3GO N5 C11 H11 109.246 1.50 -3GO O12 C11 C31 106.047 1.50 -3GO O12 C11 H11 109.807 1.50 -3GO C31 C11 H11 109.015 1.50 -3GO C11 O12 C13 109.903 1.50 -3GO C11 C31 O34 111.715 2.69 -3GO C11 C31 C32 101.239 1.50 -3GO C11 C31 H31 110.636 1.70 -3GO O34 C31 C32 112.782 2.45 -3GO O34 C31 H31 110.448 1.97 -3GO C32 C31 H31 110.596 1.51 -3GO C31 O34 HO34 109.103 2.13 -3GO C31 C32 O33 111.581 2.83 -3GO C31 C32 C13 102.602 1.50 -3GO C31 C32 H32 110.504 1.75 -3GO O33 C32 C13 111.281 2.46 -3GO O33 C32 H32 110.380 1.67 -3GO C13 C32 H32 110.452 2.54 -3GO C32 O33 HO33 108.744 3.00 -3GO O12 C13 C32 105.388 1.50 -3GO O12 C13 C14 108.773 1.50 -3GO O12 C13 H13 108.947 1.50 -3GO C32 C13 C14 114.866 1.63 -3GO C32 C13 H13 109.363 1.86 -3GO C14 C13 H13 108.581 1.56 -3GO C13 C14 O15 108.695 2.96 -3GO C13 C14 H14 109.808 1.50 -3GO C13 C14 H14A 109.808 1.50 -3GO O15 C14 H14 109.894 1.50 -3GO O15 C14 H14A 109.894 1.50 -3GO H14 C14 H14A 108.460 1.50 -3GO C14 O15 C16 111.638 1.50 -3GO O15 C16 C17 110.285 2.01 -3GO O15 C16 H16 109.674 1.50 -3GO O15 C16 H16A 109.674 1.50 -3GO C17 C16 H16 109.785 1.50 -3GO C17 C16 H16A 109.785 1.50 -3GO H16 C16 H16A 108.275 1.50 -3GO C16 C17 C18 120.641 1.50 -3GO C16 C17 C22 120.641 1.50 -3GO C18 C17 C22 118.718 1.50 -3GO C17 C18 C19 120.823 1.50 -3GO C17 C18 H18 119.599 1.50 -3GO C19 C18 H18 119.576 1.50 -3GO C18 C19 C20 119.790 1.50 -3GO C18 C19 H19 119.842 1.50 -3GO C20 C19 H19 120.368 1.50 -3GO C19 C20 C29 119.970 1.50 -3GO C19 C20 C21 120.060 1.50 -3GO C29 C20 C21 119.970 1.50 -3GO C20 C29 N30 177.968 1.50 -3GO C20 C21 C22 119.790 1.50 -3GO C20 C21 H21 120.368 1.50 -3GO C22 C21 H21 119.842 1.50 -3GO C17 C22 C21 120.823 1.50 -3GO C17 C22 H22 119.599 1.50 -3GO C21 C22 H22 119.576 1.50 +3GO C35 C28 C25 121.401 1.50 +3GO C35 C28 H28 119.454 1.50 +3GO C25 C28 H28 119.145 1.50 +3GO C28 C35 C40 122.356 1.50 +3GO C28 C35 C36 118.712 1.50 +3GO C40 C35 C36 118.933 1.50 +3GO C35 C40 C39 119.700 1.50 +3GO C35 C40 H40 119.939 1.50 +3GO C39 C40 H40 120.361 1.50 +3GO C40 C39 C38 118.781 1.50 +3GO C40 C39 H39 120.717 1.50 +3GO C38 C39 H39 120.503 1.50 +3GO C39 C38 N37 123.979 1.50 +3GO C39 C38 H38 118.230 1.50 +3GO N37 C38 H38 117.792 1.50 +3GO C38 N37 C36 116.964 1.50 +3GO C35 C36 N37 121.644 1.50 +3GO C35 C36 C27 119.349 1.50 +3GO N37 C36 C27 119.007 1.50 +3GO C36 C27 C26 120.656 1.50 +3GO C36 C27 H27 119.529 1.50 +3GO C26 C27 H27 119.815 1.50 +3GO C27 C26 C25 121.125 1.50 +3GO C27 C26 H26 119.371 1.50 +3GO C25 C26 H26 119.500 1.50 +3GO C28 C25 C26 118.761 1.50 +3GO C28 C25 C24 120.542 3.00 +3GO C26 C25 C24 120.696 2.06 +3GO C25 C24 N23 113.596 3.00 +3GO C25 C24 H24 109.011 1.50 +3GO C25 C24 H24A 109.011 1.50 +3GO N23 C24 H24 108.166 1.50 +3GO N23 C24 H24A 108.166 1.50 +3GO H24 C24 H24A 107.933 1.50 +3GO C24 N23 C6 122.477 1.76 +3GO C24 N23 HN23 118.500 3.00 +3GO C6 N23 HN23 119.023 3.00 +3GO N23 C6 N7 126.140 1.50 +3GO N23 C6 N5 124.655 3.00 +3GO N7 C6 N5 109.205 3.00 +3GO C6 N7 C8 105.654 1.50 +3GO N7 C8 C4 132.429 1.50 +3GO N7 C8 C9 110.215 1.50 +3GO C4 C8 C9 117.356 1.50 +3GO C8 C4 N10 123.773 1.50 +3GO C8 C4 N1 117.375 1.50 +3GO N10 C4 N1 118.852 1.50 +3GO C4 N10 HN10 119.818 3.00 +3GO C4 N10 HN1A 119.818 3.00 +3GO HN10 N10 HN1A 120.363 3.00 +3GO C4 N1 C2 118.603 1.50 +3GO N1 C2 N3 129.210 1.50 +3GO N1 C2 H2 115.363 1.50 +3GO N3 C2 H2 115.427 1.50 +3GO C2 N3 C9 111.101 1.50 +3GO C8 C9 N3 126.355 1.50 +3GO C8 C9 N5 106.633 1.50 +3GO N3 C9 N5 127.012 2.27 +3GO C6 N5 C9 108.293 2.57 +3GO C6 N5 C11 126.136 3.00 +3GO C9 N5 C11 125.571 3.00 +3GO N5 C11 O12 108.593 1.50 +3GO N5 C11 C31 113.836 2.21 +3GO N5 C11 H11 109.130 1.50 +3GO O12 C11 C31 106.114 1.65 +3GO O12 C11 H11 109.833 2.53 +3GO C31 C11 H11 109.222 1.50 +3GO C11 O12 C13 109.502 2.85 +3GO C11 C31 O34 110.814 3.00 +3GO C11 C31 C32 101.406 1.50 +3GO C11 C31 H31 110.342 1.91 +3GO O34 C31 C32 112.677 3.00 +3GO O34 C31 H31 110.904 1.50 +3GO C32 C31 H31 110.788 1.91 +3GO C31 O34 HO34 109.217 3.00 +3GO C31 C32 O33 111.671 3.00 +3GO C31 C32 C13 102.593 1.50 +3GO C31 C32 H32 110.454 1.85 +3GO O33 C32 C13 110.713 3.00 +3GO O33 C32 H32 110.541 2.08 +3GO C13 C32 H32 110.577 3.00 +3GO C32 O33 HO33 109.389 3.00 +3GO O12 C13 C32 105.318 1.50 +3GO O12 C13 C14 108.805 1.68 +3GO O12 C13 H13 109.120 1.50 +3GO C32 C13 C14 115.774 1.50 +3GO C32 C13 H13 109.322 2.54 +3GO C14 C13 H13 108.550 2.60 +3GO C13 C14 O15 108.459 2.73 +3GO C13 C14 H14 109.827 1.50 +3GO C13 C14 H14A 109.827 1.50 +3GO O15 C14 H14 109.951 1.50 +3GO O15 C14 H14A 109.951 1.50 +3GO H14 C14 H14A 108.474 1.50 +3GO C14 O15 C16 111.958 1.50 +3GO O15 C16 C17 110.638 3.00 +3GO O15 C16 H16 109.588 1.50 +3GO O15 C16 H16A 109.588 1.50 +3GO C17 C16 H16 109.837 1.50 +3GO C17 C16 H16A 109.837 1.50 +3GO H16 C16 H16A 108.266 2.50 +3GO C16 C17 C18 120.629 1.98 +3GO C16 C17 C22 120.629 1.98 +3GO C18 C17 C22 118.742 1.50 +3GO C17 C18 C19 120.849 1.50 +3GO C17 C18 H18 119.583 1.50 +3GO C19 C18 H18 119.569 1.50 +3GO C18 C19 C20 119.746 1.50 +3GO C18 C19 H19 119.889 1.50 +3GO C20 C19 H19 120.366 1.50 +3GO C19 C20 C29 119.965 1.50 +3GO C19 C20 C21 120.070 1.50 +3GO C29 C20 C21 119.965 1.50 +3GO C20 C29 N30 180.000 3.00 +3GO C20 C21 C22 119.746 1.50 +3GO C20 C21 H21 120.366 1.50 +3GO C22 C21 H21 119.889 1.50 +3GO C17 C22 C21 120.849 1.50 +3GO C17 C22 H22 119.583 1.50 +3GO C21 C22 H22 119.569 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -305,50 +378,50 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3GO const_22 C25 C28 C35 C40 180.000 10.0 2 -3GO const_83 C24 C25 C28 C35 180.000 10.0 2 -3GO sp2_sp3_8 C6 N23 C24 C25 120.000 10.0 6 -3GO sp2_sp2_3 N7 C6 N23 C24 0.000 5.0 2 -3GO const_70 N23 C6 N7 C8 180.000 10.0 2 -3GO const_87 N23 C6 N5 C9 180.000 10.0 2 -3GO const_72 C4 C8 N7 C6 180.000 10.0 2 -3GO const_44 N10 C4 C8 N7 0.000 10.0 2 -3GO const_74 N7 C8 C9 N3 180.000 10.0 2 -3GO sp2_sp2_5 C8 C4 N10 HN10 180.000 5.0 2 -3GO const_46 N10 C4 N1 C2 180.000 10.0 2 -3GO const_47 N3 C2 N1 C4 0.000 10.0 2 -3GO const_49 N1 C2 N3 C9 0.000 10.0 2 -3GO const_51 C8 C9 N3 C2 0.000 10.0 2 -3GO const_55 C28 C35 C40 C39 180.000 10.0 2 -3GO const_26 C28 C35 C36 N37 180.000 10.0 2 -3GO const_77 C8 C9 N5 C6 0.000 10.0 2 -3GO sp2_sp3_13 C6 N5 C11 O12 150.000 10.0 6 -3GO sp3_sp3_2 N5 C11 O12 C13 -60.000 10.0 3 -3GO sp3_sp3_29 N5 C11 C31 O34 180.000 10.0 3 -3GO sp3_sp3_5 C14 C13 O12 C11 180.000 10.0 3 -3GO sp3_sp3_34 C11 C31 O34 HO34 180.000 10.0 3 -3GO sp3_sp3_20 O34 C31 C32 O33 -60.000 10.0 3 -3GO sp3_sp3_37 C31 C32 O33 HO33 180.000 10.0 3 -3GO sp3_sp3_11 C14 C13 C32 O33 60.000 10.0 3 -3GO sp3_sp3_40 O12 C13 C14 O15 180.000 10.0 3 -3GO sp3_sp3_49 C13 C14 O15 C16 180.000 10.0 3 -3GO const_57 C38 C39 C40 C35 0.000 10.0 2 -3GO sp3_sp3_52 C17 C16 O15 C14 180.000 10.0 3 -3GO sp2_sp3_20 C18 C17 C16 O15 -90.000 10.0 6 -3GO const_sp2_sp2_3 C16 C17 C18 C19 180.000 5.0 2 -3GO const_91 C16 C17 C22 C21 180.000 10.0 2 -3GO const_sp2_sp2_5 C17 C18 C19 C20 0.000 5.0 2 -3GO const_10 C18 C19 C20 C29 180.000 10.0 2 -3GO other_tor_1 N30 C29 C20 C19 90.000 10.0 1 -3GO const_15 C29 C20 C21 C22 180.000 10.0 2 -3GO const_17 C20 C21 C22 C17 0.000 10.0 2 -3GO const_61 N37 C38 C39 C40 0.000 10.0 2 -3GO const_65 C39 C38 N37 C36 0.000 10.0 2 -3GO const_67 C35 C36 N37 C38 0.000 10.0 2 -3GO const_29 C26 C27 C36 C35 0.000 10.0 2 -3GO const_33 C25 C26 C27 C36 0.000 10.0 2 -3GO const_39 C24 C25 C26 C27 180.000 10.0 2 -3GO sp2_sp3_2 C28 C25 C24 N23 -90.000 10.0 6 +3GO const_0 C25 C28 C35 C40 180.000 0.0 1 +3GO const_1 C24 C25 C28 C35 180.000 0.0 1 +3GO sp2_sp3_1 C6 N23 C24 C25 120.000 20.0 6 +3GO sp2_sp2_1 N7 C6 N23 C24 0.000 5.0 2 +3GO const_2 N23 C6 N7 C8 180.000 0.0 1 +3GO const_3 N23 C6 N5 C9 180.000 0.0 1 +3GO const_4 C4 C8 N7 C6 180.000 0.0 1 +3GO const_5 N10 C4 C8 N7 0.000 0.0 1 +3GO const_6 N7 C8 C9 N3 180.000 0.0 1 +3GO sp2_sp2_2 C8 C4 N10 HN10 180.000 5.0 2 +3GO const_7 N10 C4 N1 C2 180.000 0.0 1 +3GO const_8 N3 C2 N1 C4 0.000 0.0 1 +3GO const_9 N1 C2 N3 C9 0.000 0.0 1 +3GO const_10 C8 C9 N3 C2 0.000 0.0 1 +3GO const_11 C28 C35 C40 C39 180.000 0.0 1 +3GO const_12 C28 C35 C36 N37 180.000 0.0 1 +3GO const_13 C8 C9 N5 C6 0.000 0.0 1 +3GO sp2_sp3_2 C6 N5 C11 O12 150.000 20.0 6 +3GO sp3_sp3_1 N5 C11 O12 C13 -60.000 10.0 3 +3GO sp3_sp3_2 N5 C11 C31 O34 180.000 10.0 3 +3GO sp3_sp3_3 C14 C13 O12 C11 180.000 10.0 3 +3GO sp3_sp3_4 C11 C31 O34 HO34 180.000 10.0 3 +3GO sp3_sp3_5 O34 C31 C32 O33 -60.000 10.0 3 +3GO sp3_sp3_6 C31 C32 O33 HO33 180.000 10.0 3 +3GO sp3_sp3_7 C14 C13 C32 O33 60.000 10.0 3 +3GO sp3_sp3_8 O12 C13 C14 O15 180.000 10.0 3 +3GO sp3_sp3_9 C13 C14 O15 C16 180.000 10.0 3 +3GO const_14 C38 C39 C40 C35 0.000 0.0 1 +3GO sp3_sp3_10 C17 C16 O15 C14 180.000 10.0 3 +3GO sp2_sp3_3 C18 C17 C16 O15 -90.000 20.0 6 +3GO const_15 C16 C17 C18 C19 180.000 0.0 1 +3GO const_16 C16 C17 C22 C21 180.000 0.0 1 +3GO const_17 C17 C18 C19 C20 0.000 0.0 1 +3GO const_18 C18 C19 C20 C29 180.000 0.0 1 +3GO const_19 C29 C20 C21 C22 180.000 0.0 1 +3GO const_20 C20 C21 C22 C17 0.000 0.0 1 +3GO const_21 N37 C38 C39 C40 0.000 0.0 1 +3GO const_22 C39 C38 N37 C36 0.000 0.0 1 +3GO const_23 C35 C36 N37 C38 0.000 0.0 1 +3GO const_24 C26 C27 C36 C35 0.000 0.0 1 +3GO const_25 C25 C26 C27 C36 0.000 0.0 1 +3GO const_26 C24 C25 C26 C27 180.000 0.0 1 +3GO sp2_sp3_4 C28 C25 C24 N23 -90.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -357,84 +430,139 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -3GO chir_1 C11 O12 N5 C31 negative -3GO chir_2 C31 O34 C11 C32 negative -3GO chir_3 C32 O33 C13 C31 positive -3GO chir_4 C13 O12 C32 C14 negative +3GO chir_1 C11 O12 N5 C31 negative +3GO chir_2 C31 O34 C11 C32 negative +3GO chir_3 C32 O33 C13 C31 positive +3GO chir_4 C13 O12 C32 C14 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3GO plan-1 C24 0.020 -3GO plan-1 C25 0.020 -3GO plan-1 C26 0.020 -3GO plan-1 C27 0.020 -3GO plan-1 C28 0.020 -3GO plan-1 C35 0.020 -3GO plan-1 C36 0.020 -3GO plan-1 C38 0.020 -3GO plan-1 C39 0.020 -3GO plan-1 C40 0.020 -3GO plan-1 H26 0.020 -3GO plan-1 H27 0.020 -3GO plan-1 H28 0.020 -3GO plan-1 H38 0.020 -3GO plan-1 H39 0.020 -3GO plan-1 H40 0.020 -3GO plan-1 N37 0.020 -3GO plan-2 C11 0.020 -3GO plan-2 C2 0.020 -3GO plan-2 C4 0.020 -3GO plan-2 C6 0.020 -3GO plan-2 C8 0.020 -3GO plan-2 C9 0.020 -3GO plan-2 H2 0.020 -3GO plan-2 N1 0.020 -3GO plan-2 N10 0.020 -3GO plan-2 N23 0.020 -3GO plan-2 N3 0.020 -3GO plan-2 N5 0.020 -3GO plan-2 N7 0.020 -3GO plan-3 C16 0.020 -3GO plan-3 C17 0.020 -3GO plan-3 C18 0.020 -3GO plan-3 C19 0.020 -3GO plan-3 C20 0.020 -3GO plan-3 C21 0.020 -3GO plan-3 C22 0.020 -3GO plan-3 C29 0.020 -3GO plan-3 H18 0.020 -3GO plan-3 H19 0.020 -3GO plan-3 H21 0.020 -3GO plan-3 H22 0.020 -3GO plan-4 C24 0.020 -3GO plan-4 C6 0.020 -3GO plan-4 HN23 0.020 -3GO plan-4 N23 0.020 -3GO plan-5 C4 0.020 -3GO plan-5 HN10 0.020 -3GO plan-5 HN1A 0.020 -3GO plan-5 N10 0.020 +3GO plan-1 C24 0.020 +3GO plan-1 C25 0.020 +3GO plan-1 C26 0.020 +3GO plan-1 C27 0.020 +3GO plan-1 C28 0.020 +3GO plan-1 C35 0.020 +3GO plan-1 C36 0.020 +3GO plan-1 C40 0.020 +3GO plan-1 H26 0.020 +3GO plan-1 H27 0.020 +3GO plan-1 H28 0.020 +3GO plan-1 N37 0.020 +3GO plan-2 C11 0.020 +3GO plan-2 C4 0.020 +3GO plan-2 C6 0.020 +3GO plan-2 C8 0.020 +3GO plan-2 C9 0.020 +3GO plan-2 N23 0.020 +3GO plan-2 N3 0.020 +3GO plan-2 N5 0.020 +3GO plan-2 N7 0.020 +3GO plan-3 C2 0.020 +3GO plan-3 C4 0.020 +3GO plan-3 C8 0.020 +3GO plan-3 C9 0.020 +3GO plan-3 H2 0.020 +3GO plan-3 N1 0.020 +3GO plan-3 N10 0.020 +3GO plan-3 N3 0.020 +3GO plan-3 N5 0.020 +3GO plan-3 N7 0.020 +3GO plan-4 C27 0.020 +3GO plan-4 C28 0.020 +3GO plan-4 C35 0.020 +3GO plan-4 C36 0.020 +3GO plan-4 C38 0.020 +3GO plan-4 C39 0.020 +3GO plan-4 C40 0.020 +3GO plan-4 H38 0.020 +3GO plan-4 H39 0.020 +3GO plan-4 H40 0.020 +3GO plan-4 N37 0.020 +3GO plan-5 C16 0.020 +3GO plan-5 C17 0.020 +3GO plan-5 C18 0.020 +3GO plan-5 C19 0.020 +3GO plan-5 C20 0.020 +3GO plan-5 C21 0.020 +3GO plan-5 C22 0.020 +3GO plan-5 C29 0.020 +3GO plan-5 H18 0.020 +3GO plan-5 H19 0.020 +3GO plan-5 H21 0.020 +3GO plan-5 H22 0.020 +3GO plan-6 C24 0.020 +3GO plan-6 C6 0.020 +3GO plan-6 HN23 0.020 +3GO plan-6 N23 0.020 +3GO plan-7 C4 0.020 +3GO plan-7 HN10 0.020 +3GO plan-7 HN1A 0.020 +3GO plan-7 N10 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3GO ring-1 C28 YES +3GO ring-1 C35 YES +3GO ring-1 C36 YES +3GO ring-1 C27 YES +3GO ring-1 C26 YES +3GO ring-1 C25 YES +3GO ring-2 C6 YES +3GO ring-2 N7 YES +3GO ring-2 C8 YES +3GO ring-2 C9 YES +3GO ring-2 N5 YES +3GO ring-3 C8 YES +3GO ring-3 C4 YES +3GO ring-3 N1 YES +3GO ring-3 C2 YES +3GO ring-3 N3 YES +3GO ring-3 C9 YES +3GO ring-4 C35 YES +3GO ring-4 C40 YES +3GO ring-4 C39 YES +3GO ring-4 C38 YES +3GO ring-4 N37 YES +3GO ring-4 C36 YES +3GO ring-5 C11 NO +3GO ring-5 O12 NO +3GO ring-5 C31 NO +3GO ring-5 C32 NO +3GO ring-5 C13 NO +3GO ring-6 C17 YES +3GO ring-6 C18 YES +3GO ring-6 C19 YES +3GO ring-6 C20 YES +3GO ring-6 C21 YES +3GO ring-6 C22 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3GO SMILES ACDLabs 10.04 N#Cc1ccc(cc1)COCC6OC(n3c(nc2c(ncnc23)N)NCc5cc4cccnc4cc5)C(O)C6O -3GO SMILES_CANONICAL CACTVS 3.341 Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc5ccc6ncccc6c5)nc12 -3GO SMILES CACTVS 3.341 Nc1ncnc2n([CH]3O[CH](COCc4ccc(cc4)C#N)[CH](O)[CH]3O)c(NCc5ccc6ncccc6c5)nc12 -3GO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2cc(ccc2nc1)CNc3nc4c(ncnc4n3[C@H]5[C@@H]([C@@H]([C@H](O5)COCc6ccc(cc6)C#N)O)O)N -3GO SMILES "OpenEye OEToolkits" 1.5.0 c1cc2cc(ccc2nc1)CNc3nc4c(ncnc4n3C5C(C(C(O5)COCc6ccc(cc6)C#N)O)O)N -3GO InChI InChI 1.03 InChI=1S/C28H26N8O4/c29-11-16-3-5-17(6-4-16)13-39-14-21-23(37)24(38)27(40-21)36-26-22(25(30)33-15-34-26)35-28(36)32-12-18-7-8-20-19(10-18)2-1-9-31-20/h1-10,15,21,23-24,27,37-38H,12-14H2,(H,32,35)(H2,30,33,34)/t21-,23-,24-,27-/m1/s1 -3GO InChIKey InChI 1.03 DKJUQSPQYGQPBH-VBHAUSMQSA-N +3GO SMILES ACDLabs 10.04 "N#Cc1ccc(cc1)COCC6OC(n3c(nc2c(ncnc23)N)NCc5cc4cccnc4cc5)C(O)C6O" +3GO SMILES_CANONICAL CACTVS 3.341 "Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc5ccc6ncccc6c5)nc12" +3GO SMILES CACTVS 3.341 "Nc1ncnc2n([CH]3O[CH](COCc4ccc(cc4)C#N)[CH](O)[CH]3O)c(NCc5ccc6ncccc6c5)nc12" +3GO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2cc(ccc2nc1)CNc3nc4c(ncnc4n3[C@H]5[C@@H]([C@@H]([C@H](O5)COCc6ccc(cc6)C#N)O)O)N" +3GO SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2cc(ccc2nc1)CNc3nc4c(ncnc4n3C5C(C(C(O5)COCc6ccc(cc6)C#N)O)O)N" +3GO InChI InChI 1.03 "InChI=1S/C28H26N8O4/c29-11-16-3-5-17(6-4-16)13-39-14-21-23(37)24(38)27(40-21)36-26-22(25(30)33-15-34-26)35-28(36)32-12-18-7-8-20-19(10-18)2-1-9-31-20/h1-10,15,21,23-24,27,37-38H,12-14H2,(H,32,35)(H2,30,33,34)/t21-,23-,24-,27-/m1/s1" +3GO InChIKey InChI 1.03 DKJUQSPQYGQPBH-VBHAUSMQSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3GO acedrg 243 "dictionary generator" -3GO acedrg_database 11 "data source" -3GO rdkit 2017.03.2 "Chemoinformatics tool" -3GO refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3GO acedrg 326 "dictionary generator" +3GO acedrg_database 12 "data source" +3GO rdkit 2023.03.3 "Chemoinformatics tool" +3GO servalcat 0.4.120 'optimization tool' diff --git a/3/3HH.cif b/3/3HH.cif index 049653156..0d62c18d2 100644 --- a/3/3HH.cif +++ b/3/3HH.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,196 +7,285 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3HH 3HH N~1~-butyl-5-cyano-N~3~-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~-methyl-1H-indole-1,3-dicarboxamide NON-POLYMER 82 45 . -# +3HH 3HH "N~1~-butyl-5-cyano-N~3~-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~-methyl-1H-indole-1,3-dicarboxamide" NON-POLYMER 82 45 . + data_comp_3HH -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3HH C1 C CR16 0 53.172 18.893 5.312 -3HH F1 F F 0 58.072 19.768 -0.300 -3HH N1 N NR5 0 54.337 22.283 5.168 -3HH C2 C CR15 0 55.543 21.630 4.963 -3HH F2 F F 0 58.823 23.774 2.006 -3HH N2 N NSP 0 50.342 16.898 5.821 -3HH C3 C CR5 0 55.357 20.283 4.970 -3HH C4 C CR56 0 53.953 20.050 5.201 -3HH C5 C CR16 0 51.970 21.445 5.568 -3HH C6 C CR56 0 53.336 21.307 5.331 -3HH C7 C CSP 0 50.984 17.839 5.666 -3HH C8 C CH3 0 58.612 25.558 5.466 -3HH C9 C CR16 0 51.215 20.291 5.675 -3HH C10 C CR6 0 51.802 19.021 5.549 -3HH C11 C C 0 54.136 23.692 5.246 -3HH N12 N N 0 54.452 24.382 4.160 -3HH C13 C CH3 0 54.449 23.797 2.810 -3HH C14 C CH2 0 54.934 25.775 4.248 -3HH C15 C CH2 0 56.451 25.898 4.196 -3HH C18 C CH2 0 57.126 25.296 5.420 -3HH O33 O O 0 53.811 24.193 6.304 -3HH C34 C C 0 56.375 19.254 4.767 -3HH N35 N NH1 0 57.625 19.499 5.181 -3HH C36 C CH1 0 58.799 18.683 4.884 -3HH C37 C CH1 0 59.334 17.978 6.144 -3HH C38 C CH2 0 58.244 17.306 6.966 -3HH N39 N NT1 0 58.807 16.403 7.983 -3HH C42 C CH2 0 57.915 16.143 9.104 -3HH C43 C CR6 0 56.679 15.372 8.709 -3HH O46 O O 0 56.073 18.200 4.175 -3HH C48 C CH2 0 59.875 19.559 4.222 -3HH C50 C CR6 0 59.372 20.344 3.030 -3HH C53 C CR16 0 59.326 21.734 3.061 -3HH C54 C CR6 0 58.860 22.418 1.959 -3HH C55 C CR16 0 58.429 21.799 0.810 -3HH C56 C CR6 0 58.486 20.426 0.812 -3HH C57 C CR16 0 58.942 19.687 1.883 -3HH O63 O OH1 0 60.303 17.008 5.746 -3HH C67 C CR16 0 56.755 13.997 8.497 -3HH C68 C CR6 0 55.621 13.280 8.132 -3HH C69 C CR16 0 54.401 13.930 7.981 -3HH C70 C CR16 0 54.325 15.298 8.191 -3HH C71 C CR16 0 55.453 16.018 8.554 -3HH O76 O O2 0 55.712 11.925 7.929 -3HH C77 C CH3 0 55.478 11.427 6.614 -3HH H1 H H 0 53.568 18.048 5.227 -3HH H2 H H 0 56.367 22.060 4.827 -3HH H5 H H 0 51.574 22.294 5.653 -3HH H8 H H 0 59.017 25.018 6.168 -3HH H8A H H 0 58.772 26.500 5.652 -3HH H8B H H 0 59.011 25.326 4.610 -3HH H9 H H 0 50.291 20.365 5.835 -3HH H13 H H 0 53.687 23.203 2.712 -3HH H13A H H 0 55.268 23.295 2.673 -3HH H13B H H 0 54.391 24.500 2.143 -3HH H14 H H 0 54.616 26.185 5.079 -3HH H14A H H 0 54.553 26.292 3.507 -3HH H15 H H 0 56.690 26.847 4.126 -3HH H15A H H 0 56.779 25.446 3.389 -3HH H18 H H 0 56.711 25.668 6.229 -3HH H18A H H 0 56.975 24.326 5.424 -3HH HN35 H H 0 57.766 20.196 5.689 -3HH H36 H H 0 58.544 17.982 4.243 -3HH H37 H H 0 59.786 18.653 6.713 -3HH H38 H H 0 57.659 16.798 6.367 -3HH H38A H H 0 57.703 17.997 7.403 -3HH HN39 H H 0 59.552 16.761 8.314 -3HH H42 H H 0 57.648 16.996 9.507 -3HH H42A H H 0 58.404 15.632 9.785 -3HH H48 H H 0 60.615 18.984 3.931 -3HH H48A H H 0 60.229 20.183 4.891 -3HH H53 H H 0 59.617 22.212 3.842 -3HH H55 H H 0 58.113 22.288 0.065 -3HH H57 H H 0 58.963 18.727 1.838 -3HH HO63 H H 0 60.920 16.965 6.327 -3HH H67 H H 0 57.581 13.550 8.600 -3HH H69 H H 0 53.632 13.444 7.734 -3HH H70 H H 0 53.500 15.739 8.088 -3HH H71 H H 0 55.392 16.949 8.695 -3HH H77 H H 0 56.021 11.921 5.977 -3HH H77A H H 0 54.539 11.533 6.390 -3HH H77B H H 0 55.715 10.486 6.579 +3HH C1 C1 C CR16 0 53.143 18.972 5.803 +3HH F1 F1 F F 0 58.130 19.718 -0.628 +3HH N1 N1 N NH0 0 54.238 22.338 5.223 +3HH C2 C2 C CR15 0 55.408 21.658 4.905 +3HH F2 F2 F F 0 58.324 23.685 1.840 +3HH N2 N2 N NSP 0 50.422 17.039 6.770 +3HH C3 C3 C CR5 0 55.250 20.321 5.047 +3HH C4 C4 C CR56 0 53.891 20.109 5.487 +3HH C5 C5 C CR16 0 51.947 21.523 5.963 +3HH C6 C6 C CR56 0 53.277 21.371 5.574 +3HH C7 C7 C CSP 0 51.043 17.963 6.511 +3HH C8 C8 C CH3 0 58.687 25.168 6.102 +3HH C9 C9 C CR16 0 51.233 20.391 6.271 +3HH C10 C10 C CR6 0 51.824 19.126 6.186 +3HH C11 C11 C C 0 53.990 23.744 5.149 +3HH N12 N12 N NH0 0 54.587 24.469 4.169 +3HH C13 C13 C CH3 0 54.714 23.995 2.779 +3HH C14 C14 C CH2 0 55.162 25.805 4.439 +3HH C15 C15 C CH2 0 56.675 25.880 4.663 +3HH C18 C18 C CH2 0 57.175 25.199 5.942 +3HH O33 O33 O O 0 53.421 24.252 6.101 +3HH C34 C34 C C 0 56.267 19.280 4.849 +3HH N35 N35 N NH1 0 57.568 19.601 5.011 +3HH C36 C36 C CH1 0 58.743 18.749 4.766 +3HH C37 C37 C CH1 0 59.330 18.149 6.065 +3HH C38 C38 C CH2 0 58.278 17.424 6.916 +3HH N39 N39 N N31 0 58.823 16.630 8.038 +3HH C42 C42 C CH2 0 57.877 16.225 9.117 +3HH C43 C43 C CR6 0 56.692 15.397 8.663 +3HH O46 O46 O O 0 55.909 18.114 4.602 +3HH C48 C48 C CH2 0 59.800 19.541 3.964 +3HH C50 C50 C CR6 0 59.237 20.307 2.768 +3HH C53 C53 C CR16 0 59.030 21.685 2.845 +3HH C54 C54 C CR6 0 58.524 22.347 1.751 +3HH C55 C55 C CR16 0 58.209 21.726 0.568 +3HH C56 C56 C CR6 0 58.427 20.372 0.522 +3HH C57 C57 C CR16 0 58.932 19.647 1.577 +3HH O63 O63 O OH1 0 60.400 17.251 5.758 +3HH C67 C67 C CR16 0 56.876 14.069 8.295 +3HH C68 C68 C CR6 0 55.809 13.289 7.879 +3HH C69 C69 C CR16 0 54.532 13.851 7.827 +3HH C70 C70 C CR16 0 54.349 15.170 8.192 +3HH C71 C71 C CR16 0 55.415 15.939 8.609 +3HH O76 O76 O O 0 56.211 12.008 7.562 +3HH C77 C77 C CH3 0 55.281 11.012 7.123 +3HH H1 H1 H H 0 53.526 18.118 5.746 +3HH H2 H2 H H 0 56.209 22.073 4.633 +3HH H5 H5 H H 0 51.554 22.371 6.024 +3HH H8 H8 H H 0 58.917 24.724 6.940 +3HH H8A H8A H H 0 59.034 26.081 6.114 +3HH H8B H8B H H 0 59.085 24.680 5.357 +3HH H9 H9 H H 0 50.331 20.472 6.538 +3HH H13 H13 H H 0 54.212 23.169 2.664 +3HH H13A H13A H H 0 55.652 23.830 2.575 +3HH H13B H13B H H 0 54.363 24.667 2.166 +3HH H14 H14 H H 0 54.723 26.184 5.224 +3HH H14A H14A H H 0 54.942 26.395 3.692 +3HH H15 H15 H H 0 56.937 26.827 4.684 +3HH H15A H15A H H 0 57.127 25.480 3.887 +3HH H18 H18 H H 0 56.791 25.662 6.717 +3HH H18A H18A H H 0 56.846 24.274 5.960 +3HH HN35 HN35 H H 0 57.767 20.399 5.341 +3HH H36 H36 H H 0 58.454 17.993 4.195 +3HH H37 H37 H H 0 59.695 18.888 6.612 +3HH H38 H38 H H 0 57.760 16.824 6.335 +3HH H38A H38A H H 0 57.655 18.094 7.275 +3HH HN39 HN39 H H 0 59.491 17.070 8.427 +3HH H42 H42 H H 0 57.548 17.038 9.562 +3HH H42A H42A H H 0 58.378 15.709 9.787 +3HH H48 H48 H H 0 60.486 18.915 3.639 +3HH H48A H48A H H 0 60.249 20.179 4.565 +3HH H53 H53 H H 0 59.232 22.159 3.644 +3HH H55 H55 H H 0 57.863 22.202 -0.170 +3HH H57 H57 H H 0 59.064 18.709 1.498 +3HH HO63 HO63 H H 0 60.856 17.081 6.475 +3HH H67 H67 H H 0 57.741 13.691 8.331 +3HH H69 H69 H H 0 53.791 13.339 7.545 +3HH H70 H70 H H 0 53.487 15.546 8.157 +3HH H71 H71 H H 0 55.277 16.841 8.854 +3HH H77 H77 H H 0 54.607 10.873 7.808 +3HH H77A H77A H H 0 55.754 10.179 6.962 +3HH H77B H77B H H 0 54.854 11.305 6.302 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3HH C1 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(H){1|H<1>,1|N<3>,3|C<3>} +3HH F1 F(C[6a]C[6a]2) +3HH N1 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CNO){1|H<1>,3|C<3>} +3HH C2 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>} +3HH F2 F(C[6a]C[6a]2) +3HH N2 N(CC[6a]) +3HH C3 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO){1|H<1>,3|C<3>} +3HH C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +3HH C5 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<2>,4|C<3>} +3HH C6 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>} +3HH C7 C(C[6a]C[6a]2)(N) +3HH C8 C(CCHH)(H)3 +3HH C9 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<3>} +3HH C10 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CN){1|H<1>,2|C<3>} +3HH C11 C(N[5a]C[5a,6a]C[5a])(NCC)(O) +3HH N12 N(CN[5a]O)(CCHH)(CH3) +3HH C13 C(NCC)(H)3 +3HH C14 C(CCHH)(NCC)(H)2 +3HH C15 C(CCHH)(CHHN)(H)2 +3HH C18 C(CCHH)(CH3)(H)2 +3HH O33 O(CN[5a]N) +3HH C34 C(C[5a]C[5a,6a]C[5a])(NCH)(O) +3HH N35 N(CC[5a]O)(CCCH)(H) +3HH C36 C(CC[6a]HH)(CCHO)(NCH)(H) +3HH C37 C(CCHN)(CHHN)(OH)(H) +3HH C38 C(CCHO)(NCH)(H)2 +3HH N39 N(CC[6a]HH)(CCHH)(H) +3HH C42 C(C[6a]C[6a]2)(NCH)(H)2 +3HH C43 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,1|H<1>,1|O<2>} +3HH O46 O(CC[5a]N) +3HH C48 C(C[6a]C[6a]2)(CCHN)(H)2 +3HH C50 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|F<1>} +3HH C53 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<3>,2|H<1>} +3HH C54 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|C<4>,1|F<1>} +3HH C55 C[6a](C[6a]C[6a]F)2(H){1|C<3>,2|H<1>} +3HH C56 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|C<4>,1|F<1>} +3HH C57 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<3>,2|H<1>} +3HH O63 O(CCCH)(H) +3HH C67 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +3HH C68 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|C<4>,1|H<1>} +3HH C69 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +3HH C70 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|O<2>} +3HH C71 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +3HH O76 O(C[6a]C[6a]2)(CH3) +3HH C77 C(OC[6a])(H)3 +3HH H1 H(C[6a]C[5a,6a]C[6a]) +3HH H2 H(C[5a]C[5a]N[5a]) +3HH H5 H(C[6a]C[5a,6a]C[6a]) +3HH H8 H(CCHH) +3HH H8A H(CCHH) +3HH H8B H(CCHH) +3HH H9 H(C[6a]C[6a]2) +3HH H13 H(CHHN) +3HH H13A H(CHHN) +3HH H13B H(CHHN) +3HH H14 H(CCHN) +3HH H14A H(CCHN) +3HH H15 H(CCCH) +3HH H15A H(CCCH) +3HH H18 H(CCCH) +3HH H18A H(CCCH) +3HH HN35 H(NCC) +3HH H36 H(CCCN) +3HH H37 H(CCCO) +3HH H38 H(CCHN) +3HH H38A H(CCHN) +3HH HN39 H(NCC) +3HH H42 H(CC[6a]HN) +3HH H42A H(CC[6a]HN) +3HH H48 H(CC[6a]CH) +3HH H48A H(CC[6a]CH) +3HH H53 H(C[6a]C[6a]2) +3HH H55 H(C[6a]C[6a]2) +3HH H57 H(C[6a]C[6a]2) +3HH HO63 H(OC) +3HH H67 H(C[6a]C[6a]2) +3HH H69 H(C[6a]C[6a]2) +3HH H70 H(C[6a]C[6a]2) +3HH H71 H(C[6a]C[6a]2) +3HH H77 H(CHHO) +3HH H77A H(CHHO) +3HH H77B H(CHHO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3HH C1 C4 DOUBLE y 1.398 0.0100 1.398 0.0100 -3HH C1 C10 SINGLE y 1.392 0.0107 1.392 0.0107 -3HH F1 C56 SINGLE n 1.357 0.0100 1.357 0.0100 -3HH N1 C11 SINGLE n 1.420 0.0162 1.420 0.0162 -3HH N1 C2 SINGLE y 1.386 0.0167 1.386 0.0167 -3HH N1 C6 SINGLE y 1.408 0.0100 1.408 0.0100 -3HH C2 C3 DOUBLE y 1.358 0.0100 1.358 0.0100 -3HH F2 C54 SINGLE n 1.357 0.0100 1.357 0.0100 -3HH N2 C7 TRIPLE n 1.149 0.0200 1.149 0.0200 -3HH C3 C34 SINGLE n 1.460 0.0100 1.460 0.0100 -3HH C3 C4 SINGLE y 1.441 0.0100 1.441 0.0100 -3HH C4 C6 SINGLE y 1.403 0.0100 1.403 0.0100 -3HH C5 C6 DOUBLE y 1.390 0.0100 1.390 0.0100 -3HH C5 C9 SINGLE y 1.378 0.0106 1.378 0.0106 -3HH C7 C10 SINGLE n 1.442 0.0100 1.442 0.0100 -3HH C8 C18 SINGLE n 1.510 0.0200 1.510 0.0200 -3HH C9 C10 DOUBLE y 1.399 0.0124 1.399 0.0124 -3HH C11 N12 SINGLE n 1.315 0.0100 1.315 0.0100 -3HH C11 O33 DOUBLE n 1.214 0.0100 1.214 0.0100 -3HH N12 C13 SINGLE n 1.465 0.0100 1.465 0.0100 -3HH N12 C14 SINGLE n 1.471 0.0100 1.471 0.0100 -3HH C14 C15 SINGLE n 1.522 0.0104 1.522 0.0104 -3HH C15 C18 SINGLE n 1.520 0.0176 1.520 0.0176 -3HH C34 O46 DOUBLE n 1.245 0.0100 1.245 0.0100 -3HH C34 N35 SINGLE n 1.332 0.0105 1.332 0.0105 -3HH N35 C36 SINGLE n 1.455 0.0112 1.455 0.0112 -3HH C36 C48 SINGLE n 1.536 0.0100 1.536 0.0100 -3HH C36 C37 SINGLE n 1.538 0.0100 1.538 0.0100 -3HH C37 O63 SINGLE n 1.424 0.0199 1.424 0.0199 -3HH C37 C38 SINGLE n 1.519 0.0100 1.519 0.0100 -3HH C38 N39 SINGLE n 1.465 0.0137 1.465 0.0137 -3HH N39 C42 SINGLE n 1.454 0.0100 1.454 0.0100 -3HH C42 C43 SINGLE n 1.509 0.0100 1.509 0.0100 -3HH C43 C67 DOUBLE y 1.390 0.0100 1.390 0.0100 -3HH C43 C71 SINGLE y 1.391 0.0100 1.391 0.0100 -3HH C48 C50 SINGLE n 1.512 0.0103 1.512 0.0103 -3HH C50 C57 SINGLE y 1.385 0.0109 1.385 0.0109 -3HH C50 C53 DOUBLE y 1.385 0.0109 1.385 0.0109 -3HH C53 C54 SINGLE y 1.375 0.0100 1.375 0.0100 -3HH C54 C55 DOUBLE y 1.371 0.0101 1.371 0.0101 -3HH C55 C56 SINGLE y 1.371 0.0101 1.371 0.0101 -3HH C56 C57 DOUBLE y 1.375 0.0100 1.375 0.0100 -3HH C67 C68 SINGLE y 1.386 0.0100 1.386 0.0100 -3HH C68 O76 SINGLE n 1.372 0.0100 1.372 0.0100 -3HH C68 C69 DOUBLE y 1.386 0.0109 1.386 0.0109 -3HH C69 C70 SINGLE y 1.382 0.0111 1.382 0.0111 -3HH C70 C71 DOUBLE y 1.382 0.0119 1.382 0.0119 -3HH O76 C77 SINGLE n 1.424 0.0117 1.424 0.0117 -3HH C1 H1 SINGLE n 1.082 0.0130 0.937 0.0100 -3HH C2 H2 SINGLE n 1.082 0.0130 0.940 0.0149 -3HH C5 H5 SINGLE n 1.082 0.0130 0.940 0.0168 -3HH C8 H8 SINGLE n 1.089 0.0100 0.973 0.0157 -3HH C8 H8A SINGLE n 1.089 0.0100 0.973 0.0157 -3HH C8 H8B SINGLE n 1.089 0.0100 0.973 0.0157 -3HH C9 H9 SINGLE n 1.082 0.0130 0.941 0.0161 -3HH C13 H13 SINGLE n 1.089 0.0100 0.971 0.0181 -3HH C13 H13A SINGLE n 1.089 0.0100 0.971 0.0181 -3HH C13 H13B SINGLE n 1.089 0.0100 0.971 0.0181 -3HH C14 H14 SINGLE n 1.089 0.0100 0.981 0.0152 -3HH C14 H14A SINGLE n 1.089 0.0100 0.981 0.0152 -3HH C15 H15 SINGLE n 1.089 0.0100 0.981 0.0160 -3HH C15 H15A SINGLE n 1.089 0.0100 0.981 0.0160 -3HH C18 H18 SINGLE n 1.089 0.0100 0.982 0.0155 -3HH C18 H18A SINGLE n 1.089 0.0100 0.982 0.0155 -3HH N35 HN35 SINGLE n 1.016 0.0100 0.873 0.0200 -3HH C36 H36 SINGLE n 1.089 0.0100 0.984 0.0181 -3HH C37 H37 SINGLE n 1.089 0.0100 0.992 0.0184 -3HH C38 H38 SINGLE n 1.089 0.0100 0.980 0.0143 -3HH C38 H38A SINGLE n 1.089 0.0100 0.980 0.0143 -3HH N39 HN39 SINGLE n 1.036 0.0160 0.890 0.0200 -3HH C42 H42 SINGLE n 1.089 0.0100 0.981 0.0172 -3HH C42 H42A SINGLE n 1.089 0.0100 0.981 0.0172 -3HH C48 H48 SINGLE n 1.089 0.0100 0.981 0.0150 -3HH C48 H48A SINGLE n 1.089 0.0100 0.981 0.0150 -3HH C53 H53 SINGLE n 1.082 0.0130 0.961 0.0200 -3HH C55 H55 SINGLE n 1.082 0.0130 0.945 0.0182 -3HH C57 H57 SINGLE n 1.082 0.0130 0.961 0.0200 -3HH O63 HO63 SINGLE n 0.970 0.0120 0.848 0.0200 -3HH C67 H67 SINGLE n 1.082 0.0130 0.945 0.0164 -3HH C69 H69 SINGLE n 1.082 0.0130 0.942 0.0163 -3HH C70 H70 SINGLE n 1.082 0.0130 0.941 0.0152 -3HH C71 H71 SINGLE n 1.082 0.0130 0.944 0.0174 -3HH C77 H77 SINGLE n 1.089 0.0100 0.971 0.0157 -3HH C77 H77A SINGLE n 1.089 0.0100 0.971 0.0157 -3HH C77 H77B SINGLE n 1.089 0.0100 0.971 0.0157 +3HH C1 C4 DOUBLE y 1.395 0.0114 1.395 0.0114 +3HH C1 C10 SINGLE y 1.383 0.0100 1.383 0.0100 +3HH F1 C56 SINGLE n 1.356 0.0100 1.356 0.0100 +3HH N1 C11 SINGLE n 1.400 0.0174 1.400 0.0174 +3HH N1 C2 SINGLE y 1.388 0.0100 1.388 0.0100 +3HH N1 C6 SINGLE y 1.405 0.0100 1.405 0.0100 +3HH C2 C3 DOUBLE y 1.352 0.0100 1.352 0.0100 +3HH F2 C54 SINGLE n 1.356 0.0100 1.356 0.0100 +3HH N2 C7 TRIPLE n 1.143 0.0104 1.143 0.0104 +3HH C3 C34 SINGLE n 1.463 0.0100 1.463 0.0100 +3HH C3 C4 SINGLE y 1.441 0.0100 1.441 0.0100 +3HH C4 C6 SINGLE y 1.405 0.0100 1.405 0.0100 +3HH C5 C6 DOUBLE y 1.391 0.0100 1.391 0.0100 +3HH C5 C9 SINGLE y 1.374 0.0100 1.374 0.0100 +3HH C7 C10 SINGLE n 1.438 0.0100 1.438 0.0100 +3HH C8 C18 SINGLE n 1.513 0.0200 1.513 0.0200 +3HH C9 C10 DOUBLE y 1.402 0.0118 1.402 0.0118 +3HH C11 N12 SINGLE n 1.342 0.0100 1.342 0.0100 +3HH C11 O33 DOUBLE n 1.218 0.0105 1.218 0.0105 +3HH N12 C13 SINGLE n 1.453 0.0136 1.453 0.0136 +3HH N12 C14 SINGLE n 1.465 0.0105 1.465 0.0105 +3HH C14 C15 SINGLE n 1.524 0.0118 1.524 0.0118 +3HH C15 C18 SINGLE n 1.519 0.0200 1.519 0.0200 +3HH C34 O46 DOUBLE n 1.242 0.0100 1.242 0.0100 +3HH C34 N35 SINGLE n 1.338 0.0112 1.338 0.0112 +3HH N35 C36 SINGLE n 1.462 0.0101 1.462 0.0101 +3HH C36 C48 SINGLE n 1.534 0.0108 1.534 0.0108 +3HH C36 C37 SINGLE n 1.534 0.0100 1.534 0.0100 +3HH C37 O63 SINGLE n 1.427 0.0100 1.427 0.0100 +3HH C37 C38 SINGLE n 1.512 0.0163 1.512 0.0163 +3HH C38 N39 SINGLE n 1.465 0.0148 1.465 0.0148 +3HH N39 C42 SINGLE n 1.471 0.0194 1.471 0.0194 +3HH C42 C43 SINGLE n 1.511 0.0100 1.511 0.0100 +3HH C43 C67 DOUBLE y 1.390 0.0100 1.390 0.0100 +3HH C43 C71 SINGLE y 1.388 0.0100 1.388 0.0100 +3HH C48 C50 SINGLE n 1.523 0.0100 1.523 0.0100 +3HH C50 C57 SINGLE y 1.394 0.0122 1.394 0.0122 +3HH C50 C53 DOUBLE y 1.394 0.0122 1.394 0.0122 +3HH C53 C54 SINGLE y 1.376 0.0100 1.376 0.0100 +3HH C54 C55 DOUBLE y 1.372 0.0100 1.372 0.0100 +3HH C55 C56 SINGLE y 1.372 0.0100 1.372 0.0100 +3HH C56 C57 DOUBLE y 1.376 0.0100 1.376 0.0100 +3HH C67 C68 SINGLE y 1.384 0.0108 1.384 0.0108 +3HH C68 O76 SINGLE n 1.371 0.0100 1.371 0.0100 +3HH C68 C69 DOUBLE y 1.385 0.0121 1.385 0.0121 +3HH C69 C70 SINGLE y 1.381 0.0113 1.381 0.0113 +3HH C70 C71 DOUBLE y 1.381 0.0119 1.381 0.0119 +3HH O76 C77 SINGLE n 1.424 0.0142 1.424 0.0142 +3HH C1 H1 SINGLE n 1.085 0.0150 0.938 0.0119 +3HH C2 H2 SINGLE n 1.085 0.0150 0.942 0.0200 +3HH C5 H5 SINGLE n 1.085 0.0150 0.937 0.0120 +3HH C8 H8 SINGLE n 1.092 0.0100 0.976 0.0140 +3HH C8 H8A SINGLE n 1.092 0.0100 0.976 0.0140 +3HH C8 H8B SINGLE n 1.092 0.0100 0.976 0.0140 +3HH C9 H9 SINGLE n 1.085 0.0150 0.944 0.0168 +3HH C13 H13 SINGLE n 1.092 0.0100 0.973 0.0189 +3HH C13 H13A SINGLE n 1.092 0.0100 0.973 0.0189 +3HH C13 H13B SINGLE n 1.092 0.0100 0.973 0.0189 +3HH C14 H14 SINGLE n 1.092 0.0100 0.976 0.0101 +3HH C14 H14A SINGLE n 1.092 0.0100 0.976 0.0101 +3HH C15 H15 SINGLE n 1.092 0.0100 0.982 0.0161 +3HH C15 H15A SINGLE n 1.092 0.0100 0.982 0.0161 +3HH C18 H18 SINGLE n 1.092 0.0100 0.981 0.0155 +3HH C18 H18A SINGLE n 1.092 0.0100 0.981 0.0155 +3HH N35 HN35 SINGLE n 1.013 0.0120 0.884 0.0200 +3HH C36 H36 SINGLE n 1.092 0.0100 0.990 0.0200 +3HH C37 H37 SINGLE n 1.092 0.0100 0.988 0.0184 +3HH C38 H38 SINGLE n 1.092 0.0100 0.981 0.0171 +3HH C38 H38A SINGLE n 1.092 0.0100 0.981 0.0171 +3HH N39 HN39 SINGLE n 1.018 0.0520 0.885 0.0200 +3HH C42 H42 SINGLE n 1.092 0.0100 0.983 0.0132 +3HH C42 H42A SINGLE n 1.092 0.0100 0.983 0.0132 +3HH C48 H48 SINGLE n 1.092 0.0100 0.983 0.0163 +3HH C48 H48A SINGLE n 1.092 0.0100 0.983 0.0163 +3HH C53 H53 SINGLE n 1.085 0.0150 0.951 0.0200 +3HH C55 H55 SINGLE n 1.085 0.0150 0.944 0.0158 +3HH C57 H57 SINGLE n 1.085 0.0150 0.951 0.0200 +3HH O63 HO63 SINGLE n 0.972 0.0180 0.864 0.0200 +3HH C67 H67 SINGLE n 1.085 0.0150 0.945 0.0144 +3HH C69 H69 SINGLE n 1.085 0.0150 0.945 0.0200 +3HH C70 H70 SINGLE n 1.085 0.0150 0.941 0.0129 +3HH C71 H71 SINGLE n 1.085 0.0150 0.944 0.0143 +3HH C77 H77 SINGLE n 1.092 0.0100 0.971 0.0159 +3HH C77 H77A SINGLE n 1.092 0.0100 0.971 0.0159 +3HH C77 H77B SINGLE n 1.092 0.0100 0.971 0.0159 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -205,153 +293,154 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3HH C4 C1 C10 119.130 1.50 -3HH C4 C1 H1 120.083 1.50 -3HH C10 C1 H1 120.787 1.50 -3HH C11 N1 C2 126.770 2.79 -3HH C11 N1 C6 124.989 1.50 -3HH C2 N1 C6 108.241 1.50 -3HH N1 C2 C3 109.854 1.50 -3HH N1 C2 H2 124.904 1.50 -3HH C3 C2 H2 125.242 1.50 -3HH C2 C3 C34 127.196 1.50 -3HH C2 C3 C4 106.977 1.50 -3HH C34 C3 C4 125.827 1.75 -3HH C1 C4 C3 133.278 1.50 -3HH C1 C4 C6 119.443 1.50 -3HH C3 C4 C6 107.279 1.50 -3HH C6 C5 C9 117.355 1.50 -3HH C6 C5 H5 121.312 1.50 -3HH C9 C5 H5 121.333 1.50 -3HH N1 C6 C4 107.650 1.50 -3HH N1 C6 C5 129.980 1.50 -3HH C4 C6 C5 122.370 1.50 -3HH N2 C7 C10 177.968 1.50 -3HH C18 C8 H8 109.554 1.50 -3HH C18 C8 H8A 109.554 1.50 -3HH C18 C8 H8B 109.554 1.50 -3HH H8 C8 H8A 109.380 1.50 -3HH H8 C8 H8B 109.380 1.50 -3HH H8A C8 H8B 109.380 1.50 -3HH C5 C9 C10 121.084 1.50 -3HH C5 C9 H9 118.990 1.50 -3HH C10 C9 H9 119.925 1.50 -3HH C1 C10 C7 119.665 1.50 -3HH C1 C10 C9 120.617 1.50 -3HH C7 C10 C9 119.718 1.50 -3HH N1 C11 N12 114.255 1.87 -3HH N1 C11 O33 121.376 1.50 -3HH N12 C11 O33 124.369 1.50 -3HH C11 N12 C13 121.976 2.67 -3HH C11 N12 C14 121.112 3.00 -3HH C13 N12 C14 116.912 1.58 -3HH N12 C13 H13 109.528 1.50 -3HH N12 C13 H13A 109.528 1.50 -3HH N12 C13 H13B 109.528 1.50 -3HH H13 C13 H13A 109.408 1.50 -3HH H13 C13 H13B 109.408 1.50 -3HH H13A C13 H13B 109.408 1.50 -3HH N12 C14 C15 113.863 1.50 -3HH N12 C14 H14 108.944 1.50 -3HH N12 C14 H14A 108.944 1.50 -3HH C15 C14 H14 108.873 1.50 -3HH C15 C14 H14A 108.873 1.50 -3HH H14 C14 H14A 107.673 1.50 -3HH C14 C15 C18 112.324 1.50 -3HH C14 C15 H15 108.945 1.50 -3HH C14 C15 H15A 108.945 1.50 -3HH C18 C15 H15 109.463 1.50 -3HH C18 C15 H15A 109.463 1.50 -3HH H15 C15 H15A 107.927 1.57 -3HH C8 C18 C15 112.927 1.64 -3HH C8 C18 H18 108.918 1.50 -3HH C8 C18 H18A 108.918 1.50 -3HH C15 C18 H18 108.966 1.50 -3HH C15 C18 H18A 108.966 1.50 -3HH H18 C18 H18A 107.763 1.50 -3HH C3 C34 O46 120.348 1.50 -3HH C3 C34 N35 118.356 1.50 -3HH O46 C34 N35 121.296 1.50 -3HH C34 N35 C36 123.191 2.23 -3HH C34 N35 HN35 118.829 1.50 -3HH C36 N35 HN35 117.981 1.99 -3HH N35 C36 C48 109.721 1.50 -3HH N35 C36 C37 111.308 2.28 -3HH N35 C36 H36 108.116 1.50 -3HH C48 C36 C37 112.266 1.50 -3HH C48 C36 H36 108.431 1.50 -3HH C37 C36 H36 107.639 1.50 -3HH C36 C37 O63 109.040 1.72 -3HH C36 C37 C38 112.581 1.77 -3HH C36 C37 H37 108.500 1.50 -3HH O63 C37 C38 109.290 2.07 -3HH O63 C37 H37 108.183 1.96 -3HH C38 C37 H37 108.552 1.50 -3HH C37 C38 N39 110.916 1.50 -3HH C37 C38 H38 109.093 1.50 -3HH C37 C38 H38A 109.093 1.50 -3HH N39 C38 H38 109.402 1.50 -3HH N39 C38 H38A 109.402 1.50 -3HH H38 C38 H38A 107.997 1.50 -3HH C38 N39 C42 112.912 1.50 -3HH C38 N39 HN39 108.280 3.00 -3HH C42 N39 HN39 107.963 3.00 -3HH N39 C42 C43 112.480 1.50 -3HH N39 C42 H42 108.965 1.50 -3HH N39 C42 H42A 108.965 1.50 -3HH C43 C42 H42 109.073 1.50 -3HH C43 C42 H42A 109.073 1.50 -3HH H42 C42 H42A 107.860 1.50 -3HH C42 C43 C67 119.826 1.50 -3HH C42 C43 C71 120.800 1.50 -3HH C67 C43 C71 119.375 1.50 -3HH C36 C48 C50 113.215 1.50 -3HH C36 C48 H48 108.892 1.50 -3HH C36 C48 H48A 108.892 1.50 -3HH C50 C48 H48 108.862 1.50 -3HH C50 C48 H48A 108.862 1.50 -3HH H48 C48 H48A 107.782 1.50 -3HH C48 C50 C57 120.740 1.50 -3HH C48 C50 C53 120.740 1.50 -3HH C57 C50 C53 118.521 1.50 -3HH C50 C53 C54 119.254 1.50 -3HH C50 C53 H53 120.307 1.50 -3HH C54 C53 H53 120.439 1.50 -3HH F2 C54 C53 118.460 1.50 -3HH F2 C54 C55 117.992 1.50 -3HH C53 C54 C55 123.548 1.50 -3HH C54 C55 C56 115.874 1.50 -3HH C54 C55 H55 122.063 1.50 -3HH C56 C55 H55 122.063 1.50 -3HH F1 C56 C55 117.992 1.50 -3HH F1 C56 C57 118.460 1.50 -3HH C55 C56 C57 123.548 1.50 -3HH C50 C57 C56 119.254 1.50 -3HH C50 C57 H57 120.307 1.50 -3HH C56 C57 H57 120.439 1.50 -3HH C37 O63 HO63 109.265 3.00 -3HH C43 C67 C68 120.285 1.50 -3HH C43 C67 H67 119.874 1.50 -3HH C68 C67 H67 119.841 1.50 -3HH C67 C68 O76 119.995 3.00 -3HH C67 C68 C69 120.132 1.50 -3HH O76 C68 C69 119.873 3.00 -3HH C68 C69 C70 119.321 1.50 -3HH C68 C69 H69 120.305 1.50 -3HH C70 C69 H69 120.374 1.50 -3HH C69 C70 C71 120.471 1.50 -3HH C69 C70 H70 119.629 1.50 -3HH C71 C70 H70 119.907 1.50 -3HH C43 C71 C70 120.410 1.50 -3HH C43 C71 H71 119.759 1.50 -3HH C70 C71 H71 119.832 1.50 -3HH C68 O76 C77 117.529 1.50 -3HH O76 C77 H77 109.428 1.50 -3HH O76 C77 H77A 109.428 1.50 -3HH O76 C77 H77B 109.428 1.50 -3HH H77 C77 H77A 109.509 1.50 -3HH H77 C77 H77B 109.509 1.50 -3HH H77A C77 H77B 109.509 1.50 +3HH C4 C1 C10 118.757 1.50 +3HH C4 C1 H1 120.477 1.50 +3HH C10 C1 H1 120.766 1.50 +3HH C11 N1 C2 127.001 3.00 +3HH C11 N1 C6 124.702 2.76 +3HH C2 N1 C6 108.297 1.50 +3HH N1 C2 C3 110.137 1.50 +3HH N1 C2 H2 124.905 1.67 +3HH C3 C2 H2 124.958 1.50 +3HH C2 C3 C34 127.474 1.50 +3HH C2 C3 C4 106.669 1.50 +3HH C34 C3 C4 125.852 3.00 +3HH C1 C4 C3 133.728 2.09 +3HH C1 C4 C6 119.209 1.50 +3HH C3 C4 C6 107.063 1.50 +3HH C6 C5 C9 117.470 1.50 +3HH C6 C5 H5 121.316 1.50 +3HH C9 C5 H5 121.224 1.50 +3HH N1 C6 C4 107.834 1.50 +3HH N1 C6 C5 129.981 1.50 +3HH C4 C6 C5 122.185 1.50 +3HH N2 C7 C10 180.000 3.00 +3HH C18 C8 H8 109.544 1.50 +3HH C18 C8 H8A 109.544 1.50 +3HH C18 C8 H8B 109.544 1.50 +3HH H8 C8 H8A 109.381 1.50 +3HH H8 C8 H8B 109.381 1.50 +3HH H8A C8 H8B 109.381 1.50 +3HH C5 C9 C10 120.761 1.50 +3HH C5 C9 H9 119.319 1.50 +3HH C10 C9 H9 119.921 1.50 +3HH C1 C10 C7 119.334 1.50 +3HH C1 C10 C9 121.608 1.50 +3HH C7 C10 C9 119.058 1.50 +3HH N1 C11 N12 114.481 3.00 +3HH N1 C11 O33 120.156 1.50 +3HH N12 C11 O33 125.363 1.50 +3HH C11 N12 C13 121.949 3.00 +3HH C11 N12 C14 121.479 3.00 +3HH C13 N12 C14 116.572 2.28 +3HH N12 C13 H13 109.489 1.50 +3HH N12 C13 H13A 109.489 1.50 +3HH N12 C13 H13B 109.489 1.50 +3HH H13 C13 H13A 109.430 1.62 +3HH H13 C13 H13B 109.430 1.62 +3HH H13A C13 H13B 109.430 1.62 +3HH N12 C14 C15 113.208 3.00 +3HH N12 C14 H14 108.887 1.50 +3HH N12 C14 H14A 108.887 1.50 +3HH C15 C14 H14 108.929 1.50 +3HH C15 C14 H14A 108.929 1.50 +3HH H14 C14 H14A 107.637 1.50 +3HH C14 C15 C18 111.529 3.00 +3HH C14 C15 H15 109.022 1.50 +3HH C14 C15 H15A 109.022 1.50 +3HH C18 C15 H15 109.425 1.50 +3HH C18 C15 H15A 109.425 1.50 +3HH H15 C15 H15A 107.958 2.23 +3HH C8 C18 C15 113.049 3.00 +3HH C8 C18 H18 108.861 1.94 +3HH C8 C18 H18A 108.861 1.94 +3HH C15 C18 H18 108.940 1.50 +3HH C15 C18 H18A 108.940 1.50 +3HH H18 C18 H18A 107.740 2.11 +3HH C3 C34 O46 120.370 1.50 +3HH C3 C34 N35 117.588 2.32 +3HH O46 C34 N35 122.042 1.90 +3HH C34 N35 C36 123.585 3.00 +3HH C34 N35 HN35 119.099 1.96 +3HH C36 N35 HN35 117.316 3.00 +3HH N35 C36 C48 109.973 1.50 +3HH N35 C36 C37 109.728 3.00 +3HH N35 C36 H36 108.192 1.50 +3HH C48 C36 C37 111.583 1.50 +3HH C48 C36 H36 108.195 1.50 +3HH C37 C36 H36 108.285 1.50 +3HH C36 C37 O63 110.285 1.50 +3HH C36 C37 C38 110.778 1.51 +3HH C36 C37 H37 108.250 1.50 +3HH O63 C37 C38 109.535 3.00 +3HH O63 C37 H37 108.262 1.50 +3HH C38 C37 H37 108.403 3.00 +3HH C37 C38 N39 111.208 2.40 +3HH C37 C38 H38 109.142 1.50 +3HH C37 C38 H38A 109.142 1.50 +3HH N39 C38 H38 109.328 1.50 +3HH N39 C38 H38A 109.328 1.50 +3HH H38 C38 H38A 108.043 1.50 +3HH C38 N39 C42 112.626 3.00 +3HH C38 N39 HN39 108.653 3.00 +3HH C42 N39 HN39 109.678 3.00 +3HH N39 C42 C43 112.779 2.41 +3HH N39 C42 H42 108.872 1.50 +3HH N39 C42 H42A 108.872 1.50 +3HH C43 C42 H42 109.042 1.50 +3HH C43 C42 H42A 109.042 1.50 +3HH H42 C42 H42A 107.905 1.50 +3HH C42 C43 C67 119.845 1.50 +3HH C42 C43 C71 120.829 1.67 +3HH C67 C43 C71 119.326 1.50 +3HH C36 C48 C50 113.023 1.50 +3HH C36 C48 H48 108.964 1.50 +3HH C36 C48 H48A 108.964 1.50 +3HH C50 C48 H48 108.859 1.50 +3HH C50 C48 H48A 108.859 1.50 +3HH H48 C48 H48A 107.843 2.16 +3HH C48 C50 C57 120.300 2.28 +3HH C48 C50 C53 120.300 2.28 +3HH C57 C50 C53 119.400 1.50 +3HH C50 C53 C54 119.045 1.50 +3HH C50 C53 H53 120.488 1.50 +3HH C54 C53 H53 120.468 1.50 +3HH F2 C54 C53 118.536 1.50 +3HH F2 C54 C55 118.085 1.50 +3HH C53 C54 C55 123.379 1.50 +3HH C54 C55 C56 115.753 1.50 +3HH C54 C55 H55 122.124 1.50 +3HH C56 C55 H55 122.124 1.50 +3HH F1 C56 C55 118.085 1.50 +3HH F1 C56 C57 118.536 1.50 +3HH C55 C56 C57 123.379 1.50 +3HH C50 C57 C56 119.045 1.50 +3HH C50 C57 H57 120.488 1.50 +3HH C56 C57 H57 120.468 1.50 +3HH C37 O63 HO63 107.757 3.00 +3HH C43 C67 C68 120.339 1.50 +3HH C43 C67 H67 119.934 1.50 +3HH C68 C67 H67 119.727 1.50 +3HH C67 C68 O76 120.313 3.00 +3HH C67 C68 C69 119.985 1.50 +3HH O76 C68 C69 119.702 3.00 +3HH C68 C69 C70 119.375 1.50 +3HH C68 C69 H69 120.252 1.50 +3HH C70 C69 H69 120.373 1.50 +3HH C69 C70 C71 120.546 1.50 +3HH C69 C70 H70 119.587 1.50 +3HH C71 C70 H70 119.867 1.50 +3HH C43 C71 C70 120.430 1.50 +3HH C43 C71 H71 119.747 1.50 +3HH C70 C71 H71 119.822 1.50 +3HH C68 O76 C77 117.513 1.50 +3HH O76 C77 H77 109.437 1.50 +3HH O76 C77 H77A 109.437 1.50 +3HH O76 C77 H77B 109.437 1.50 +3HH H77 C77 H77A 109.501 1.55 +3HH H77 C77 H77B 109.501 1.55 +3HH H77A C77 H77B 109.501 1.55 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -362,49 +451,49 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3HH const_74 C4 C1 C10 C7 180.000 10.0 2 -3HH const_sp2_sp2_2 C10 C1 C4 C3 180.000 5.0 2 -3HH other_tor_1 N2 C7 C10 C1 90.000 10.0 1 -3HH sp3_sp3_1 C15 C18 C8 H8 180.000 10.0 3 -3HH const_19 C7 C10 C9 C5 180.000 10.0 2 -3HH sp2_sp2_12 O33 C11 N12 C13 180.000 5.0 2 -3HH sp2_sp3_1 C11 N12 C13 H13 0.000 10.0 6 -3HH sp2_sp3_8 C11 N12 C14 C15 120.000 10.0 6 -3HH sp3_sp3_10 N12 C14 C15 C18 180.000 10.0 3 -3HH sp3_sp3_19 C14 C15 C18 C8 180.000 10.0 3 -3HH sp2_sp2_15 O46 C34 N35 C36 0.000 5.0 2 -3HH sp2_sp3_13 C34 N35 C36 C48 0.000 10.0 6 -3HH sp3_sp3_37 N35 C36 C37 O63 180.000 10.0 3 -3HH sp3_sp3_28 N35 C36 C48 C50 180.000 10.0 3 -3HH sp3_sp3_49 C36 C37 C38 N39 180.000 10.0 3 -3HH sp3_sp3_46 C36 C37 O63 HO63 180.000 10.0 3 -3HH sp3_sp3_59 C37 C38 N39 C42 -60.000 10.0 3 -3HH sp3_sp3_64 C43 C42 N39 C38 180.000 10.0 3 -3HH sp2_sp3_20 C67 C43 C42 N39 -90.000 10.0 6 -3HH const_35 C42 C43 C67 C68 180.000 10.0 2 -3HH const_83 C42 C43 C71 C70 180.000 10.0 2 -3HH sp2_sp2_1 N12 C11 N1 C2 180.000 5.0 2 -3HH const_22 C3 C2 N1 C11 180.000 10.0 2 -3HH const_78 C4 C6 N1 C11 180.000 10.0 2 -3HH sp2_sp3_26 C57 C50 C48 C36 -90.000 10.0 6 -3HH const_87 C48 C50 C53 C54 180.000 10.0 2 -3HH const_55 C48 C50 C57 C56 180.000 10.0 2 -3HH const_70 C50 C53 C54 F2 180.000 10.0 2 -3HH const_67 F2 C54 C55 C56 180.000 10.0 2 -3HH const_62 C54 C55 C56 F1 180.000 10.0 2 -3HH const_59 F1 C56 C57 C50 180.000 10.0 2 -3HH const_38 C43 C67 C68 O76 180.000 10.0 2 -3HH const_43 O76 C68 C69 C70 180.000 10.0 2 -3HH sp2_sp2_17 C67 C68 O76 C77 180.000 5.0 2 -3HH const_26 N1 C2 C3 C34 180.000 10.0 2 -3HH const_45 C68 C69 C70 C71 0.000 10.0 2 -3HH const_49 C69 C70 C71 C43 0.000 10.0 2 -3HH sp3_sp3_71 H77 C77 O76 C68 -60.000 10.0 3 -3HH sp2_sp2_6 C2 C3 C34 O46 0.000 5.0 2 -3HH const_32 C34 C3 C4 C1 0.000 10.0 2 -3HH const_sp2_sp2_6 C1 C4 C6 N1 180.000 5.0 2 -3HH const_13 C6 C5 C9 C10 0.000 10.0 2 -3HH const_10 C9 C5 C6 N1 180.000 10.0 2 +3HH const_0 C4 C1 C10 C7 180.000 0.0 1 +3HH const_1 C10 C1 C4 C3 180.000 0.0 1 +3HH sp3_sp3_1 C15 C18 C8 H8 180.000 10.0 3 +3HH const_2 C7 C10 C9 C5 180.000 0.0 1 +3HH sp2_sp2_1 O33 C11 N12 C13 180.000 5.0 2 +3HH sp2_sp3_1 C11 N12 C13 H13 0.000 20.0 6 +3HH sp2_sp3_2 C11 N12 C14 C15 120.000 20.0 6 +3HH sp3_sp3_2 N12 C14 C15 C18 180.000 10.0 3 +3HH sp3_sp3_3 C14 C15 C18 C8 180.000 10.0 3 +3HH sp2_sp2_2 O46 C34 N35 C36 0.000 5.0 2 +3HH sp2_sp3_3 C34 N35 C36 C48 0.000 20.0 6 +3HH sp3_sp3_4 N35 C36 C37 O63 180.000 10.0 3 +3HH sp3_sp3_5 N35 C36 C48 C50 180.000 10.0 3 +3HH sp3_sp3_6 C36 C37 C38 N39 180.000 10.0 3 +3HH sp3_sp3_7 C36 C37 O63 HO63 180.000 10.0 3 +3HH sp3_sp3_8 C37 C38 N39 C42 -60.000 10.0 3 +3HH sp3_sp3_9 C43 C42 N39 C38 180.000 10.0 3 +3HH sp2_sp3_4 C67 C43 C42 N39 -90.000 20.0 6 +3HH const_3 C42 C43 C67 C68 180.000 0.0 1 +3HH const_4 C42 C43 C71 C70 180.000 0.0 1 +3HH sp2_sp2_3 N12 C11 N1 C2 180.000 5.0 2 +3HH const_5 C3 C2 N1 C11 180.000 0.0 1 +3HH const_6 C4 C6 N1 C11 180.000 0.0 1 +3HH sp2_sp3_5 C57 C50 C48 C36 -90.000 20.0 6 +3HH const_7 C48 C50 C53 C54 180.000 0.0 1 +3HH const_8 C48 C50 C57 C56 180.000 0.0 1 +3HH const_9 C50 C53 C54 F2 180.000 0.0 1 +3HH const_10 F2 C54 C55 C56 180.000 0.0 1 +3HH const_11 C54 C55 C56 F1 180.000 0.0 1 +3HH const_12 F1 C56 C57 C50 180.000 0.0 1 +3HH const_13 C43 C67 C68 O76 180.000 0.0 1 +3HH const_14 O76 C68 C69 C70 180.000 0.0 1 +3HH sp2_sp2_4 C67 C68 O76 C77 180.000 5.0 2 +3HH const_15 N1 C2 C3 C34 180.000 0.0 1 +3HH const_16 C68 C69 C70 C71 0.000 0.0 1 +3HH const_17 C69 C70 C71 C43 0.000 0.0 1 +3HH sp2_sp3_6 H77 C77 O76 C68 -60.000 20.0 3 +3HH sp2_sp2_5 C2 C3 C34 O46 0.000 5.0 2 +3HH const_18 C34 C3 C4 C1 0.000 0.0 1 +3HH const_19 C1 C4 C6 N1 180.000 0.0 1 +3HH const_20 C6 C5 C9 C10 0.000 0.0 1 +3HH const_21 C9 C5 C6 N1 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -413,89 +502,127 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -3HH chir_1 C36 N35 C37 C48 positive -3HH chir_2 C37 O63 C36 C38 negative -3HH chir_3 N39 C38 C42 HN39 both +3HH chir_1 C36 N35 C37 C48 positive +3HH chir_2 C37 O63 C36 C38 negative +3HH chir_3 N39 C38 C42 HN39 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3HH plan-1 C1 0.020 -3HH plan-1 C10 0.020 -3HH plan-1 C11 0.020 -3HH plan-1 C2 0.020 -3HH plan-1 C3 0.020 -3HH plan-1 C34 0.020 -3HH plan-1 C4 0.020 -3HH plan-1 C5 0.020 -3HH plan-1 C6 0.020 -3HH plan-1 C7 0.020 -3HH plan-1 C9 0.020 -3HH plan-1 H1 0.020 -3HH plan-1 H2 0.020 -3HH plan-1 H5 0.020 -3HH plan-1 H9 0.020 -3HH plan-1 N1 0.020 -3HH plan-2 C42 0.020 -3HH plan-2 C43 0.020 -3HH plan-2 C67 0.020 -3HH plan-2 C68 0.020 -3HH plan-2 C69 0.020 -3HH plan-2 C70 0.020 -3HH plan-2 C71 0.020 -3HH plan-2 H67 0.020 -3HH plan-2 H69 0.020 -3HH plan-2 H70 0.020 -3HH plan-2 H71 0.020 -3HH plan-2 O76 0.020 -3HH plan-3 C48 0.020 -3HH plan-3 C50 0.020 -3HH plan-3 C53 0.020 -3HH plan-3 C54 0.020 -3HH plan-3 C55 0.020 -3HH plan-3 C56 0.020 -3HH plan-3 C57 0.020 -3HH plan-3 F1 0.020 -3HH plan-3 F2 0.020 -3HH plan-3 H53 0.020 -3HH plan-3 H55 0.020 -3HH plan-3 H57 0.020 -3HH plan-4 C11 0.020 -3HH plan-4 N1 0.020 -3HH plan-4 N12 0.020 -3HH plan-4 O33 0.020 -3HH plan-5 C11 0.020 -3HH plan-5 C13 0.020 -3HH plan-5 C14 0.020 -3HH plan-5 N12 0.020 -3HH plan-6 C3 0.020 -3HH plan-6 C34 0.020 -3HH plan-6 N35 0.020 -3HH plan-6 O46 0.020 -3HH plan-7 C34 0.020 -3HH plan-7 C36 0.020 -3HH plan-7 HN35 0.020 -3HH plan-7 N35 0.020 +3HH plan-1 C1 0.020 +3HH plan-1 C10 0.020 +3HH plan-1 C3 0.020 +3HH plan-1 C4 0.020 +3HH plan-1 C5 0.020 +3HH plan-1 C6 0.020 +3HH plan-1 C7 0.020 +3HH plan-1 C9 0.020 +3HH plan-1 H1 0.020 +3HH plan-1 H5 0.020 +3HH plan-1 H9 0.020 +3HH plan-1 N1 0.020 +3HH plan-2 C42 0.020 +3HH plan-2 C43 0.020 +3HH plan-2 C67 0.020 +3HH plan-2 C68 0.020 +3HH plan-2 C69 0.020 +3HH plan-2 C70 0.020 +3HH plan-2 C71 0.020 +3HH plan-2 H67 0.020 +3HH plan-2 H69 0.020 +3HH plan-2 H70 0.020 +3HH plan-2 H71 0.020 +3HH plan-2 O76 0.020 +3HH plan-3 C1 0.020 +3HH plan-3 C11 0.020 +3HH plan-3 C2 0.020 +3HH plan-3 C3 0.020 +3HH plan-3 C34 0.020 +3HH plan-3 C4 0.020 +3HH plan-3 C5 0.020 +3HH plan-3 C6 0.020 +3HH plan-3 H2 0.020 +3HH plan-3 N1 0.020 +3HH plan-4 C48 0.020 +3HH plan-4 C50 0.020 +3HH plan-4 C53 0.020 +3HH plan-4 C54 0.020 +3HH plan-4 C55 0.020 +3HH plan-4 C56 0.020 +3HH plan-4 C57 0.020 +3HH plan-4 F1 0.020 +3HH plan-4 F2 0.020 +3HH plan-4 H53 0.020 +3HH plan-4 H55 0.020 +3HH plan-4 H57 0.020 +3HH plan-5 C11 0.020 +3HH plan-5 N1 0.020 +3HH plan-5 N12 0.020 +3HH plan-5 O33 0.020 +3HH plan-6 C11 0.020 +3HH plan-6 C13 0.020 +3HH plan-6 C14 0.020 +3HH plan-6 N12 0.020 +3HH plan-7 C3 0.020 +3HH plan-7 C34 0.020 +3HH plan-7 N35 0.020 +3HH plan-7 O46 0.020 +3HH plan-8 C34 0.020 +3HH plan-8 C36 0.020 +3HH plan-8 HN35 0.020 +3HH plan-8 N35 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3HH ring-1 C1 YES +3HH ring-1 C4 YES +3HH ring-1 C5 YES +3HH ring-1 C6 YES +3HH ring-1 C9 YES +3HH ring-1 C10 YES +3HH ring-2 C43 YES +3HH ring-2 C67 YES +3HH ring-2 C68 YES +3HH ring-2 C69 YES +3HH ring-2 C70 YES +3HH ring-2 C71 YES +3HH ring-3 N1 YES +3HH ring-3 C2 YES +3HH ring-3 C3 YES +3HH ring-3 C4 YES +3HH ring-3 C6 YES +3HH ring-4 C50 YES +3HH ring-4 C53 YES +3HH ring-4 C54 YES +3HH ring-4 C55 YES +3HH ring-4 C56 YES +3HH ring-4 C57 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3HH SMILES ACDLabs 12.01 Fc1cc(cc(F)c1)CC(NC(=O)c3c2cc(C#N)ccc2n(c3)C(=O)N(CCCC)C)C(O)CNCc4cccc(OC)c4 -3HH SMILES_CANONICAL CACTVS 3.370 CCCCN(C)C(=O)n1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cccc(OC)c3)c4cc(ccc14)C#N -3HH SMILES CACTVS 3.370 CCCCN(C)C(=O)n1cc(C(=O)N[CH](Cc2cc(F)cc(F)c2)[CH](O)CNCc3cccc(OC)c3)c4cc(ccc14)C#N -3HH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 CCCCN(C)C(=O)n1cc(c2c1ccc(c2)C#N)C(=O)N[C@@H](Cc3cc(cc(c3)F)F)[C@@H](CNCc4cccc(c4)OC)O -3HH SMILES "OpenEye OEToolkits" 1.7.0 CCCCN(C)C(=O)n1cc(c2c1ccc(c2)C#N)C(=O)NC(Cc3cc(cc(c3)F)F)C(CNCc4cccc(c4)OC)O -3HH InChI InChI 1.03 InChI=1S/C34H37F2N5O4/c1-4-5-11-40(2)34(44)41-21-29(28-15-22(18-37)9-10-31(28)41)33(43)39-30(16-24-12-25(35)17-26(36)13-24)32(42)20-38-19-23-7-6-8-27(14-23)45-3/h6-10,12-15,17,21,30,32,38,42H,4-5,11,16,19-20H2,1-3H3,(H,39,43)/t30-,32+/m0/s1 -3HH InChIKey InChI 1.03 ZAVRTXWWDAGODB-XDFJSJKPSA-N +3HH SMILES ACDLabs 12.01 "Fc1cc(cc(F)c1)CC(NC(=O)c3c2cc(C#N)ccc2n(c3)C(=O)N(CCCC)C)C(O)CNCc4cccc(OC)c4" +3HH SMILES_CANONICAL CACTVS 3.370 "CCCCN(C)C(=O)n1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cccc(OC)c3)c4cc(ccc14)C#N" +3HH SMILES CACTVS 3.370 "CCCCN(C)C(=O)n1cc(C(=O)N[CH](Cc2cc(F)cc(F)c2)[CH](O)CNCc3cccc(OC)c3)c4cc(ccc14)C#N" +3HH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCN(C)C(=O)n1cc(c2c1ccc(c2)C#N)C(=O)N[C@@H](Cc3cc(cc(c3)F)F)[C@@H](CNCc4cccc(c4)OC)O" +3HH SMILES "OpenEye OEToolkits" 1.7.0 "CCCCN(C)C(=O)n1cc(c2c1ccc(c2)C#N)C(=O)NC(Cc3cc(cc(c3)F)F)C(CNCc4cccc(c4)OC)O" +3HH InChI InChI 1.03 "InChI=1S/C34H37F2N5O4/c1-4-5-11-40(2)34(44)41-21-29(28-15-22(18-37)9-10-31(28)41)33(43)39-30(16-24-12-25(35)17-26(36)13-24)32(42)20-38-19-23-7-6-8-27(14-23)45-3/h6-10,12-15,17,21,30,32,38,42H,4-5,11,16,19-20H2,1-3H3,(H,39,43)/t30-,32+/m0/s1" +3HH InChIKey InChI 1.03 ZAVRTXWWDAGODB-XDFJSJKPSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3HH acedrg 243 "dictionary generator" -3HH acedrg_database 11 "data source" -3HH rdkit 2017.03.2 "Chemoinformatics tool" -3HH refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3HH acedrg 326 "dictionary generator" +3HH acedrg_database 12 "data source" +3HH rdkit 2023.03.3 "Chemoinformatics tool" +3HH servalcat 0.4.120 'optimization tool' diff --git a/3/3HK.cif b/3/3HK.cif index 638f6b45d..1cbc0a5f7 100644 --- a/3/3HK.cif +++ b/3/3HK.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,149 +7,214 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3HK 3HK 4-{7-methoxy-6-[3-(morpholin-4-yl)propoxy]-1,4-dihydroindeno[1,2-c]pyrazol-3-yl}benzonitrile NON-POLYMER 58 32 . -# +3HK 3HK "4-{7-methoxy-6-[3-(morpholin-4-yl)propoxy]-1,4-dihydroindeno[1,2-c]pyrazol-3-yl}benzonitrile" NON-POLYMER 58 32 . + data_comp_3HK -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3HK N4 N NSP 0 8.705 -5.395 11.473 -3HK C21 C CSP 0 9.764 -5.096 11.136 -3HK C18 C CR6 0 11.099 -4.719 10.747 -3HK C17 C CR16 0 11.602 -3.473 11.101 -3HK C16 C CR16 0 12.887 -3.116 10.726 -3HK C19 C CR16 0 11.888 -5.599 10.018 -3HK C20 C CR16 0 13.171 -5.231 9.648 -3HK C15 C CR6 0 13.685 -3.988 9.995 -3HK C14 C CR5 0 15.052 -3.605 9.598 -3HK C12 C CR55 0 16.276 -4.238 9.745 -3HK C11 C CH2 0 16.976 -5.458 10.272 -3HK N3 N NRD5 0 15.217 -2.426 8.964 -3HK N2 N NT1 0 16.543 -2.307 8.709 -3HK C13 C CR55 0 17.179 -3.398 9.179 -3HK C22 C CR56 0 18.509 -3.921 9.254 -3HK C10 C CR56 0 18.411 -5.161 9.907 -3HK C9 C CR16 0 19.549 -5.927 10.134 -3HK C23 C CR16 0 19.745 -3.431 8.820 -3HK C24 C CR6 0 20.882 -4.186 9.042 -3HK O3 O O2 0 22.129 -3.788 8.653 -3HK C25 C CH3 0 22.711 -2.695 9.359 -3HK C8 C CR6 0 20.791 -5.448 9.709 -3HK O2 O O2 0 21.965 -6.123 9.879 -3HK C7 C CH2 0 22.290 -6.601 11.192 -3HK C6 C CH2 0 23.799 -6.631 11.301 -3HK C5 C CH2 0 24.463 -7.478 10.225 -3HK N1 N NT 0 25.796 -7.983 10.604 -3HK C2 C CH2 0 26.688 -8.190 9.454 -3HK C1 C CH2 0 28.034 -8.707 9.900 -3HK C3 C CH2 0 25.730 -9.221 11.391 -3HK C4 C CH2 0 27.107 -9.654 11.832 -3HK O1 O O2 0 28.132 -8.812 11.315 -3HK H21 H H 0 11.076 -2.869 11.596 -3HK H20 H H 0 13.225 -2.272 10.967 -3HK H22 H H 0 11.556 -6.445 9.773 -3HK H23 H H 0 13.703 -5.830 9.154 -3HK H18 H H 0 16.864 -5.550 11.242 -3HK H19 H H 0 16.657 -6.276 9.835 -3HK H2 H H 0 16.901 -1.594 8.288 -3HK H17 H H 0 19.481 -6.748 10.568 -3HK H24 H H 0 19.798 -2.596 8.382 -3HK H25 H H 0 22.772 -2.914 10.303 -3HK H27 H H 0 22.158 -1.904 9.245 -3HK H26 H H 0 23.599 -2.521 9.008 -3HK H15 H H 0 21.923 -7.499 11.322 -3HK H16 H H 0 21.915 -6.008 11.876 -3HK H13 H H 0 24.048 -6.981 12.184 -3HK H14 H H 0 24.142 -5.713 11.242 -3HK H12 H H 0 24.546 -6.939 9.414 -3HK H11 H H 0 23.884 -8.237 10.016 -3HK H6 H H 0 26.278 -8.835 8.835 -3HK H5 H H 0 26.808 -7.341 8.975 -3HK H4 H H 0 28.731 -8.103 9.576 -3HK H3 H H 0 28.188 -9.587 9.501 -3HK H7 H H 0 25.323 -9.933 10.849 -3HK H8 H H 0 25.164 -9.077 12.182 -3HK H10 H H 0 27.266 -10.571 11.533 -3HK H9 H H 0 27.149 -9.643 12.809 +3HK N4 N4 N NSP 0 8.800 -5.483 11.703 +3HK C21 C21 C CSP 0 9.834 -5.158 11.341 +3HK C18 C18 C CR6 0 11.138 -4.752 10.888 +3HK C17 C17 C CR16 0 11.349 -3.457 10.440 +3HK C16 C16 C CR16 0 12.600 -3.073 9.998 +3HK C19 C19 C CR16 0 12.188 -5.655 10.900 +3HK C20 C20 C CR16 0 13.437 -5.263 10.464 +3HK C15 C15 C CR6 0 13.680 -3.960 10.019 +3HK C14 C14 C CR5 0 15.020 -3.557 9.548 +3HK C12 C12 C CR55 0 16.271 -4.113 9.759 +3HK C11 C11 C CH2 0 16.988 -5.258 10.394 +3HK N3 N3 N N20 0 15.209 -2.429 8.834 +3HK N2 N2 N NH1 0 16.539 -2.303 8.564 +3HK C13 C13 C CR55 0 17.200 -3.337 9.129 +3HK C22 C22 C CR56 0 18.571 -3.822 9.270 +3HK C10 C10 C CR56 0 18.449 -4.980 10.046 +3HK C9 C9 C CR16 0 19.562 -5.704 10.385 +3HK C23 C23 C CR16 0 19.807 -3.367 8.840 +3HK C24 C24 C CR6 0 20.951 -4.089 9.174 +3HK O3 O3 O O 0 22.260 -3.820 8.853 +3HK C25 C25 C CH3 0 22.623 -2.672 8.076 +3HK C8 C8 C CR6 0 20.820 -5.267 9.967 +3HK O2 O2 O O 0 22.050 -5.847 10.200 +3HK C7 C7 C CH2 0 22.172 -6.971 11.103 +3HK C6 C6 C CH2 0 23.647 -7.207 11.344 +3HK C5 C5 C CH2 0 24.289 -8.202 10.386 +3HK N1 N1 N N30 0 25.723 -8.384 10.695 +3HK C2 C2 C CH2 0 26.654 -7.986 9.605 +3HK C1 C1 C CH2 0 28.094 -8.068 10.059 +3HK C3 C3 C CH2 0 26.090 -9.719 11.243 +3HK C4 C4 C CH2 0 27.543 -9.758 11.661 +3HK O1 O1 O O2 0 28.224 -8.521 11.412 +3HK H21 H21 H H 0 10.639 -2.837 10.429 +3HK H20 H20 H H 0 12.730 -2.195 9.708 +3HK H22 H22 H H 0 12.053 -6.537 11.203 +3HK H23 H23 H H 0 14.134 -5.882 10.478 +3HK H18 H18 H H 0 16.691 -6.116 10.018 +3HK H19 H19 H H 0 16.850 -5.270 11.367 +3HK H2 H2 H H 0 16.877 -1.632 8.091 +3HK H17 H17 H H 0 19.469 -6.476 10.901 +3HK H24 H24 H H 0 19.859 -2.581 8.323 +3HK H25 H25 H H 0 22.190 -2.717 7.207 +3HK H27 H27 H H 0 23.586 -2.656 7.955 +3HK H26 H26 H H 0 22.342 -1.865 8.537 +3HK H15 H15 H H 0 21.743 -7.766 10.711 +3HK H16 H16 H H 0 21.723 -6.768 11.954 +3HK H13 H13 H H 0 23.763 -7.535 12.263 +3HK H14 H14 H H 0 24.121 -6.350 11.278 +3HK H12 H12 H H 0 24.186 -7.876 9.468 +3HK H11 H11 H H 0 23.824 -9.061 10.452 +3HK H6 H6 H H 0 26.458 -7.064 9.326 +3HK H5 H5 H H 0 26.523 -8.570 8.826 +3HK H4 H4 H H 0 28.502 -7.179 9.984 +3HK H3 H3 H H 0 28.587 -8.675 9.462 +3HK H7 H7 H H 0 25.926 -10.413 10.567 +3HK H8 H8 H H 0 25.527 -9.920 12.023 +3HK H10 H10 H H 0 27.999 -10.484 11.179 +3HK H9 H9 H H 0 27.592 -9.957 12.620 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3HK N4 N(CC[6a]) +3HK C21 C(C[6a]C[6a]2)(N) +3HK C18 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +3HK C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +3HK C16 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<2>,2|C<3>} +3HK C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +3HK C20 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<2>,2|C<3>} +3HK C15 C[6a](C[5a]C[5,5a]N[5a])(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|C<3>,2|H<1>} +3HK C14 C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(N[5a]N[5a]){4|C<3>,5|H<1>} +3HK C12 C[5,5a](C[5,5a]C[5,6a]N[5a])(C[5a]C[6a]N[5a])(C[5]C[5,6a]HH){1|H<1>,4|C<3>} +3HK C11 C[5](C[5,5a]C[5,5a]C[5a])(C[5,6a]C[5,6a]C[6a])(H)2{1|H<1>,1|N<2>,1|N<3>,3|C<3>} +3HK N3 N[5a](C[5a]C[5,5a]C[6a])(N[5a]C[5,5a]H){1|C<4>,3|C<3>} +3HK N2 N[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]C[5a])(H){1|C<4>,3|C<3>} +3HK C13 C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(N[5a]N[5a]H){3|C<3>,3|H<1>} +3HK C22 C[5,6a](C[5,5a]C[5,5a]N[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|N<2>,1|O<2>,2|C<3>,4|H<1>} +3HK C10 C[5,6a](C[5,6a]C[5,5a]C[6a])(C[5]C[5,5a]HH)(C[6a]C[6a]H){1|H<1>,1|N<3>,1|O<2>,2|C<3>} +3HK C9 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]O)(H){1|O<2>,2|H<1>,3|C<3>} +3HK C23 C[6a](C[5,6a]C[5,5a]C[5,6a])(C[6a]C[6a]O)(H){1|C<4>,1|N<3>,1|O<2>,2|C<3>} +3HK C24 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]O)(OC){1|H<1>,2|C<3>} +3HK O3 O(C[6a]C[6a]2)(CH3) +3HK C25 C(OC[6a])(H)3 +3HK C8 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|H<1>} +3HK O2 O(C[6a]C[6a]2)(CCHH) +3HK C7 C(OC[6a])(CCHH)(H)2 +3HK C6 C(CN[6]HH)(CHHO)(H)2 +3HK C5 C(N[6]C[6]2)(CCHH)(H)2 +3HK N1 N[6](C[6]C[6]HH)2(CCHH){1|O<2>,4|H<1>} +3HK C2 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +3HK C1 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +3HK C3 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +3HK C4 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +3HK O1 O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +3HK H21 H(C[6a]C[6a]2) +3HK H20 H(C[6a]C[6a]2) +3HK H22 H(C[6a]C[6a]2) +3HK H23 H(C[6a]C[6a]2) +3HK H18 H(C[5]C[5,5a]C[5,6a]H) +3HK H19 H(C[5]C[5,5a]C[5,6a]H) +3HK H2 H(N[5a]C[5,5a]N[5a]) +3HK H17 H(C[6a]C[5,6a]C[6a]) +3HK H24 H(C[6a]C[5,6a]C[6a]) +3HK H25 H(CHHO) +3HK H27 H(CHHO) +3HK H26 H(CHHO) +3HK H15 H(CCHO) +3HK H16 H(CCHO) +3HK H13 H(CCCH) +3HK H14 H(CCCH) +3HK H12 H(CN[6]CH) +3HK H11 H(CN[6]CH) +3HK H6 H(C[6]C[6]N[6]H) +3HK H5 H(C[6]C[6]N[6]H) +3HK H4 H(C[6]C[6]O[6]H) +3HK H3 H(C[6]C[6]O[6]H) +3HK H7 H(C[6]C[6]N[6]H) +3HK H8 H(C[6]C[6]N[6]H) +3HK H10 H(C[6]C[6]O[6]H) +3HK H9 H(C[6]C[6]O[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3HK O3 C25 SINGLE n 1.424 0.0117 1.424 0.0117 -3HK C24 O3 SINGLE n 1.364 0.0100 1.364 0.0100 -3HK C23 C24 SINGLE y 1.380 0.0100 1.380 0.0100 -3HK C22 C23 DOUBLE y 1.394 0.0123 1.394 0.0123 -3HK C24 C8 DOUBLE y 1.425 0.0100 1.425 0.0100 -3HK N2 C13 SINGLE y 1.356 0.0100 1.356 0.0100 -3HK N3 N2 SINGLE y 1.353 0.0167 1.353 0.0167 -3HK C13 C22 SINGLE n 1.436 0.0144 1.436 0.0144 -3HK C22 C10 SINGLE y 1.399 0.0100 1.399 0.0100 -3HK C12 C13 DOUBLE y 1.398 0.0200 1.398 0.0200 -3HK C14 N3 DOUBLE y 1.340 0.0100 1.340 0.0100 -3HK O2 C7 SINGLE n 1.432 0.0101 1.432 0.0101 -3HK C7 C6 SINGLE n 1.512 0.0100 1.512 0.0100 -3HK C8 O2 SINGLE n 1.362 0.0100 1.362 0.0100 -3HK C9 C8 SINGLE y 1.393 0.0100 1.393 0.0100 -3HK C6 C5 SINGLE n 1.519 0.0160 1.519 0.0160 -3HK C5 N1 SINGLE n 1.470 0.0112 1.470 0.0112 -3HK C14 C12 SINGLE y 1.375 0.0154 1.375 0.0154 -3HK C15 C14 SINGLE n 1.473 0.0100 1.473 0.0100 -3HK C12 C11 SINGLE n 1.502 0.0125 1.502 0.0125 -3HK C10 C9 DOUBLE y 1.386 0.0100 1.386 0.0100 -3HK C11 C10 SINGLE n 1.506 0.0109 1.506 0.0109 -3HK N1 C2 SINGLE n 1.464 0.0116 1.464 0.0116 -3HK C2 C1 SINGLE n 1.506 0.0100 1.506 0.0100 -3HK C16 C15 DOUBLE y 1.385 0.0100 1.385 0.0100 -3HK C17 C16 SINGLE y 1.382 0.0100 1.382 0.0100 -3HK C20 C15 SINGLE y 1.385 0.0100 1.385 0.0100 -3HK N1 C3 SINGLE n 1.464 0.0116 1.464 0.0116 -3HK C18 C17 DOUBLE y 1.386 0.0109 1.386 0.0109 -3HK C19 C20 DOUBLE y 1.382 0.0100 1.382 0.0100 -3HK C1 O1 SINGLE n 1.420 0.0100 1.420 0.0100 -3HK C3 C4 SINGLE n 1.506 0.0100 1.506 0.0100 -3HK C18 C19 SINGLE y 1.386 0.0109 1.386 0.0109 -3HK C21 C18 SINGLE n 1.441 0.0112 1.441 0.0112 -3HK C4 O1 SINGLE n 1.420 0.0100 1.420 0.0100 -3HK N4 C21 TRIPLE n 1.149 0.0200 1.149 0.0200 -3HK C17 H21 SINGLE n 1.082 0.0130 0.941 0.0168 -3HK C16 H20 SINGLE n 1.082 0.0130 0.941 0.0147 -3HK C19 H22 SINGLE n 1.082 0.0130 0.941 0.0168 -3HK C20 H23 SINGLE n 1.082 0.0130 0.941 0.0147 -3HK C11 H18 SINGLE n 1.089 0.0100 0.981 0.0155 -3HK C11 H19 SINGLE n 1.089 0.0100 0.981 0.0155 -3HK N2 H2 SINGLE n 1.016 0.0100 0.901 0.0200 -3HK C9 H17 SINGLE n 1.082 0.0130 0.931 0.0100 -3HK C23 H24 SINGLE n 1.082 0.0130 0.944 0.0183 -3HK C25 H25 SINGLE n 1.089 0.0100 0.971 0.0157 -3HK C25 H27 SINGLE n 1.089 0.0100 0.971 0.0157 -3HK C25 H26 SINGLE n 1.089 0.0100 0.971 0.0157 -3HK C7 H15 SINGLE n 1.089 0.0100 0.979 0.0131 -3HK C7 H16 SINGLE n 1.089 0.0100 0.979 0.0131 -3HK C6 H13 SINGLE n 1.089 0.0100 0.982 0.0148 -3HK C6 H14 SINGLE n 1.089 0.0100 0.982 0.0148 -3HK C5 H12 SINGLE n 1.089 0.0100 0.977 0.0152 -3HK C5 H11 SINGLE n 1.089 0.0100 0.977 0.0152 -3HK C2 H6 SINGLE n 1.089 0.0100 0.983 0.0103 -3HK C2 H5 SINGLE n 1.089 0.0100 0.983 0.0103 -3HK C1 H4 SINGLE n 1.089 0.0100 0.978 0.0127 -3HK C1 H3 SINGLE n 1.089 0.0100 0.978 0.0127 -3HK C3 H7 SINGLE n 1.089 0.0100 0.983 0.0103 -3HK C3 H8 SINGLE n 1.089 0.0100 0.983 0.0103 -3HK C4 H10 SINGLE n 1.089 0.0100 0.978 0.0127 -3HK C4 H9 SINGLE n 1.089 0.0100 0.978 0.0127 +3HK O3 C25 SINGLE n 1.424 0.0142 1.424 0.0142 +3HK C24 O3 SINGLE n 1.365 0.0100 1.365 0.0100 +3HK C23 C24 SINGLE y 1.383 0.0107 1.383 0.0107 +3HK C22 C23 DOUBLE y 1.386 0.0124 1.386 0.0124 +3HK C24 C8 DOUBLE y 1.422 0.0100 1.422 0.0100 +3HK N2 C13 SINGLE y 1.353 0.0122 1.353 0.0122 +3HK N3 N2 SINGLE y 1.354 0.0155 1.354 0.0155 +3HK C13 C22 SINGLE n 1.465 0.0123 1.465 0.0123 +3HK C22 C10 SINGLE y 1.402 0.0100 1.402 0.0100 +3HK C12 C13 DOUBLE y 1.396 0.0200 1.396 0.0200 +3HK C14 N3 DOUBLE y 1.337 0.0142 1.337 0.0142 +3HK O2 C7 SINGLE n 1.439 0.0123 1.439 0.0123 +3HK C7 C6 SINGLE n 1.510 0.0108 1.510 0.0108 +3HK C8 O2 SINGLE n 1.372 0.0100 1.372 0.0100 +3HK C9 C8 SINGLE y 1.391 0.0100 1.391 0.0100 +3HK C6 C5 SINGLE n 1.521 0.0110 1.521 0.0110 +3HK C5 N1 SINGLE n 1.467 0.0100 1.467 0.0100 +3HK C14 C12 SINGLE y 1.382 0.0200 1.382 0.0200 +3HK C15 C14 SINGLE n 1.469 0.0100 1.469 0.0100 +3HK C12 C11 SINGLE n 1.492 0.0100 1.492 0.0100 +3HK C10 C9 DOUBLE y 1.379 0.0136 1.379 0.0136 +3HK C11 C10 SINGLE n 1.525 0.0100 1.525 0.0100 +3HK N1 C2 SINGLE n 1.465 0.0136 1.465 0.0136 +3HK C2 C1 SINGLE n 1.506 0.0113 1.506 0.0113 +3HK C16 C15 DOUBLE y 1.391 0.0125 1.391 0.0125 +3HK C17 C16 SINGLE y 1.381 0.0100 1.381 0.0100 +3HK C20 C15 SINGLE y 1.391 0.0125 1.391 0.0125 +3HK N1 C3 SINGLE n 1.465 0.0136 1.465 0.0136 +3HK C18 C17 DOUBLE y 1.388 0.0115 1.388 0.0115 +3HK C19 C20 DOUBLE y 1.381 0.0100 1.381 0.0100 +3HK C1 O1 SINGLE n 1.420 0.0130 1.420 0.0130 +3HK C3 C4 SINGLE n 1.506 0.0113 1.506 0.0113 +3HK C18 C19 SINGLE y 1.388 0.0115 1.388 0.0115 +3HK C21 C18 SINGLE n 1.440 0.0107 1.440 0.0107 +3HK C4 O1 SINGLE n 1.420 0.0130 1.420 0.0130 +3HK N4 C21 TRIPLE n 1.143 0.0104 1.143 0.0104 +3HK C17 H21 SINGLE n 1.085 0.0150 0.943 0.0163 +3HK C16 H20 SINGLE n 1.085 0.0150 0.934 0.0100 +3HK C19 H22 SINGLE n 1.085 0.0150 0.943 0.0163 +3HK C20 H23 SINGLE n 1.085 0.0150 0.934 0.0100 +3HK C11 H18 SINGLE n 1.092 0.0100 0.983 0.0100 +3HK C11 H19 SINGLE n 1.092 0.0100 0.983 0.0100 +3HK N2 H2 SINGLE n 1.013 0.0120 0.888 0.0200 +3HK C9 H17 SINGLE n 1.085 0.0150 0.934 0.0100 +3HK C23 H24 SINGLE n 1.085 0.0150 0.943 0.0163 +3HK C25 H25 SINGLE n 1.092 0.0100 0.971 0.0159 +3HK C25 H27 SINGLE n 1.092 0.0100 0.971 0.0159 +3HK C25 H26 SINGLE n 1.092 0.0100 0.971 0.0159 +3HK C7 H15 SINGLE n 1.092 0.0100 0.983 0.0200 +3HK C7 H16 SINGLE n 1.092 0.0100 0.983 0.0200 +3HK C6 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +3HK C6 H14 SINGLE n 1.092 0.0100 0.982 0.0161 +3HK C5 H12 SINGLE n 1.092 0.0100 0.978 0.0107 +3HK C5 H11 SINGLE n 1.092 0.0100 0.978 0.0107 +3HK C2 H6 SINGLE n 1.092 0.0100 0.982 0.0103 +3HK C2 H5 SINGLE n 1.092 0.0100 0.982 0.0103 +3HK C1 H4 SINGLE n 1.092 0.0100 0.981 0.0188 +3HK C1 H3 SINGLE n 1.092 0.0100 0.981 0.0188 +3HK C3 H7 SINGLE n 1.092 0.0100 0.982 0.0103 +3HK C3 H8 SINGLE n 1.092 0.0100 0.982 0.0103 +3HK C4 H10 SINGLE n 1.092 0.0100 0.981 0.0188 +3HK C4 H9 SINGLE n 1.092 0.0100 0.981 0.0188 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -158,116 +222,117 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3HK C18 C21 N4 177.968 1.50 -3HK C17 C18 C19 120.171 1.50 -3HK C17 C18 C21 119.914 1.50 -3HK C19 C18 C21 119.914 1.50 -3HK C16 C17 C18 119.988 1.50 -3HK C16 C17 H21 119.651 1.50 -3HK C18 C17 H21 120.361 1.50 -3HK C15 C16 C17 120.697 1.50 -3HK C15 C16 H20 119.580 1.50 -3HK C17 C16 H20 119.723 1.50 -3HK C20 C19 C18 119.988 1.50 -3HK C20 C19 H22 119.651 1.50 -3HK C18 C19 H22 120.361 1.50 -3HK C15 C20 C19 120.697 1.50 -3HK C15 C20 H23 119.580 1.50 -3HK C19 C20 H23 119.723 1.50 -3HK C14 C15 C16 120.771 1.61 -3HK C14 C15 C20 120.771 1.61 -3HK C16 C15 C20 118.459 1.50 -3HK N3 C14 C12 107.978 1.54 -3HK N3 C14 C15 119.130 2.33 -3HK C12 C14 C15 132.891 1.50 -3HK C13 C12 C14 107.858 3.00 -3HK C13 C12 C11 111.919 2.23 -3HK C14 C12 C11 140.222 3.00 -3HK C12 C11 C10 101.501 2.01 -3HK C12 C11 H18 111.837 1.50 -3HK C12 C11 H19 111.837 1.50 -3HK C10 C11 H18 111.506 1.50 -3HK C10 C11 H19 111.506 1.50 -3HK H18 C11 H19 109.145 2.04 -3HK N2 N3 C14 104.747 1.50 -3HK C13 N2 N3 111.210 1.50 -3HK C13 N2 H2 124.642 3.00 -3HK N3 N2 H2 119.630 3.00 -3HK N2 C13 C22 131.785 3.00 -3HK N2 C13 C12 113.003 1.50 -3HK C22 C13 C12 115.212 3.00 -3HK C23 C22 C13 132.090 1.50 -3HK C23 C22 C10 120.499 1.50 -3HK C13 C22 C10 107.411 2.37 -3HK C22 C10 C9 120.352 1.50 -3HK C22 C10 C11 110.080 1.50 -3HK C9 C10 C11 129.569 2.70 -3HK C8 C9 C10 118.968 1.50 -3HK C8 C9 H17 120.683 1.50 -3HK C10 C9 H17 120.349 1.50 -3HK C24 C23 C22 119.016 1.50 -3HK C24 C23 H24 120.728 1.50 -3HK C22 C23 H24 120.256 1.50 -3HK O3 C24 C23 123.545 3.00 -3HK O3 C24 C8 115.868 1.50 -3HK C23 C24 C8 120.586 1.50 -3HK C25 O3 C24 116.791 1.50 -3HK O3 C25 H25 109.428 1.50 -3HK O3 C25 H27 109.428 1.50 -3HK O3 C25 H26 109.428 1.50 -3HK H25 C25 H27 109.509 1.50 -3HK H25 C25 H26 109.509 1.50 -3HK H27 C25 H26 109.509 1.50 -3HK C24 C8 O2 115.665 1.50 -3HK C24 C8 C9 120.578 1.50 -3HK O2 C8 C9 123.756 3.00 -3HK C7 O2 C8 117.182 1.50 -3HK O2 C7 C6 106.976 1.50 -3HK O2 C7 H15 109.943 1.50 -3HK O2 C7 H16 109.943 1.50 -3HK C6 C7 H15 110.133 1.50 -3HK C6 C7 H16 110.133 1.50 -3HK H15 C7 H16 108.474 1.50 -3HK C7 C6 C5 112.643 1.89 -3HK C7 C6 H13 109.146 1.50 -3HK C7 C6 H14 109.146 1.50 -3HK C5 C6 H13 109.199 1.59 -3HK C5 C6 H14 109.199 1.59 -3HK H13 C6 H14 107.514 1.50 -3HK C6 C5 N1 114.142 2.66 -3HK C6 C5 H12 109.033 1.50 -3HK C6 C5 H11 109.033 1.50 -3HK N1 C5 H12 108.728 1.50 -3HK N1 C5 H11 108.728 1.50 -3HK H12 C5 H11 107.831 1.50 -3HK C5 N1 C2 111.528 2.60 -3HK C5 N1 C3 111.528 2.60 -3HK C2 N1 C3 108.582 1.50 -3HK N1 C2 C1 110.272 1.50 -3HK N1 C2 H6 109.589 1.50 -3HK N1 C2 H5 109.589 1.50 -3HK C1 C2 H6 109.668 1.50 -3HK C1 C2 H5 109.668 1.50 -3HK H6 C2 H5 108.316 1.50 -3HK C2 C1 O1 111.652 1.50 -3HK C2 C1 H4 109.301 1.50 -3HK C2 C1 H3 109.301 1.50 -3HK O1 C1 H4 109.195 1.50 -3HK O1 C1 H3 109.195 1.50 -3HK H4 C1 H3 108.175 1.50 -3HK N1 C3 C4 110.272 1.50 -3HK N1 C3 H7 109.589 1.50 -3HK N1 C3 H8 109.589 1.50 -3HK C4 C3 H7 109.668 1.50 -3HK C4 C3 H8 109.668 1.50 -3HK H7 C3 H8 108.316 1.50 -3HK C3 C4 O1 111.652 1.50 -3HK C3 C4 H10 109.301 1.50 -3HK C3 C4 H9 109.301 1.50 -3HK O1 C4 H10 109.195 1.50 -3HK O1 C4 H9 109.195 1.50 -3HK H10 C4 H9 108.175 1.50 -3HK C1 O1 C4 109.829 1.50 +3HK C18 C21 N4 180.000 3.00 +3HK C17 C18 C19 120.205 1.50 +3HK C17 C18 C21 119.898 1.50 +3HK C19 C18 C21 119.898 1.50 +3HK C16 C17 C18 119.992 1.50 +3HK C16 C17 H21 119.712 1.50 +3HK C18 C17 H21 120.296 1.50 +3HK C15 C16 C17 120.773 1.50 +3HK C15 C16 H20 119.534 1.50 +3HK C17 C16 H20 119.694 1.50 +3HK C20 C19 C18 119.992 1.50 +3HK C20 C19 H22 119.712 1.50 +3HK C18 C19 H22 120.296 1.50 +3HK C15 C20 C19 120.773 1.50 +3HK C15 C20 H23 119.534 1.50 +3HK C19 C20 H23 119.694 1.50 +3HK C14 C15 C16 120.868 2.02 +3HK C14 C15 C20 120.868 2.02 +3HK C16 C15 C20 118.265 1.86 +3HK N3 C14 C12 108.111 1.95 +3HK N3 C14 C15 119.509 3.00 +3HK C12 C14 C15 132.380 3.00 +3HK C13 C12 C14 108.703 3.00 +3HK C13 C12 C11 111.084 3.00 +3HK C14 C12 C11 140.219 3.00 +3HK C12 C11 C10 101.682 1.50 +3HK C12 C11 H18 111.568 1.50 +3HK C12 C11 H19 111.568 1.50 +3HK C10 C11 H18 111.495 1.50 +3HK C10 C11 H19 111.495 1.50 +3HK H18 C11 H19 109.299 1.50 +3HK N2 N3 C14 106.427 1.50 +3HK C13 N2 N3 108.292 1.50 +3HK C13 N2 H2 128.259 3.00 +3HK N3 N2 H2 123.449 3.00 +3HK N2 C13 C22 135.065 3.00 +3HK N2 C13 C12 108.460 1.89 +3HK C22 C13 C12 116.475 1.50 +3HK C23 C22 C13 132.615 1.50 +3HK C23 C22 C10 120.680 1.50 +3HK C13 C22 C10 106.705 3.00 +3HK C22 C10 C9 120.321 1.50 +3HK C22 C10 C11 109.940 1.50 +3HK C9 C10 C11 129.739 1.50 +3HK C8 C9 C10 119.012 1.50 +3HK C8 C9 H17 120.541 1.50 +3HK C10 C9 H17 120.448 1.50 +3HK C24 C23 C22 118.937 1.50 +3HK C24 C23 H24 120.680 1.50 +3HK C22 C23 H24 120.383 1.50 +3HK O3 C24 C23 123.508 3.00 +3HK O3 C24 C8 115.980 1.50 +3HK C23 C24 C8 120.511 1.50 +3HK C25 O3 C24 116.809 1.50 +3HK O3 C25 H25 109.437 1.50 +3HK O3 C25 H27 109.437 1.50 +3HK O3 C25 H26 109.437 1.50 +3HK H25 C25 H27 109.501 1.55 +3HK H25 C25 H26 109.501 1.55 +3HK H27 C25 H26 109.501 1.55 +3HK C24 C8 O2 116.137 3.00 +3HK C24 C8 C9 120.540 1.50 +3HK O2 C8 C9 123.324 3.00 +3HK C7 O2 C8 117.447 1.50 +3HK O2 C7 C6 106.865 1.50 +3HK O2 C7 H15 109.949 1.50 +3HK O2 C7 H16 109.949 1.50 +3HK C6 C7 H15 110.512 1.50 +3HK C6 C7 H16 110.512 1.50 +3HK H15 C7 H16 108.429 1.50 +3HK C7 C6 C5 112.150 2.10 +3HK C7 C6 H13 109.014 1.50 +3HK C7 C6 H14 109.014 1.50 +3HK C5 C6 H13 109.251 1.50 +3HK C5 C6 H14 109.251 1.50 +3HK H13 C6 H14 107.727 1.50 +3HK C6 C5 N1 113.103 3.00 +3HK C6 C5 H12 109.159 1.50 +3HK C6 C5 H11 109.159 1.50 +3HK N1 C5 H12 108.786 1.50 +3HK N1 C5 H11 108.786 1.50 +3HK H12 C5 H11 107.914 1.50 +3HK C5 N1 C2 111.320 3.00 +3HK C5 N1 C3 111.320 3.00 +3HK C2 N1 C3 108.709 1.50 +3HK N1 C2 C1 110.238 1.50 +3HK N1 C2 H6 109.603 1.50 +3HK N1 C2 H5 109.603 1.50 +3HK C1 C2 H6 109.683 1.50 +3HK C1 C2 H5 109.683 1.50 +3HK H6 C2 H5 108.330 1.71 +3HK C2 C1 O1 111.608 1.50 +3HK C2 C1 H4 109.319 1.50 +3HK C2 C1 H3 109.319 1.50 +3HK O1 C1 H4 109.192 1.50 +3HK O1 C1 H3 109.192 1.50 +3HK H4 C1 H3 108.237 1.54 +3HK N1 C3 C4 110.238 1.50 +3HK N1 C3 H7 109.603 1.50 +3HK N1 C3 H8 109.603 1.50 +3HK C4 C3 H7 109.683 1.50 +3HK C4 C3 H8 109.683 1.50 +3HK H7 C3 H8 108.330 1.71 +3HK C3 C4 O1 111.608 1.50 +3HK C3 C4 H10 109.319 1.50 +3HK C3 C4 H9 109.319 1.50 +3HK O1 C4 H10 109.192 1.50 +3HK O1 C4 H9 109.192 1.50 +3HK H10 C4 H9 108.237 1.54 +3HK C1 O1 C4 109.840 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -278,41 +343,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3HK sp2_sp3_1 C22 C10 C11 C12 0.000 10.0 6 -3HK const_31 C13 N2 N3 C14 0.000 10.0 2 -3HK const_35 C22 C13 N2 N3 180.000 10.0 2 -3HK sp2_sp2_4 N2 C13 C22 C23 0.000 5.0 2 -3HK const_sp2_sp2_5 C9 C10 C22 C23 0.000 5.0 2 -3HK const_11 C13 C22 C23 C24 180.000 10.0 2 -3HK const_25 C22 C10 C9 C8 0.000 10.0 2 -3HK const_23 O2 C8 C9 C10 180.000 10.0 2 -3HK const_14 C22 C23 C24 O3 180.000 10.0 2 -3HK sp2_sp2_5 C23 C24 O3 C25 180.000 5.0 2 -3HK const_20 O3 C24 C8 O2 0.000 10.0 2 -3HK sp3_sp3_32 H25 C25 O3 C24 -60.000 10.0 3 -3HK other_tor_1 N4 C21 C18 C17 90.000 10.0 1 -3HK sp2_sp2_7 C24 C8 O2 C7 180.000 5.0 2 -3HK sp3_sp3_35 C6 C7 O2 C8 180.000 10.0 3 -3HK sp3_sp3_38 C5 C6 C7 O2 180.000 10.0 3 -3HK sp3_sp3_47 N1 C5 C6 C7 180.000 10.0 3 -3HK sp3_sp3_57 C6 C5 N1 C2 -60.000 10.0 3 -3HK sp3_sp3_2 C1 C2 N1 C5 180.000 10.0 3 -3HK sp3_sp3_63 C4 C3 N1 C5 -60.000 10.0 3 -3HK sp3_sp3_7 O1 C1 C2 N1 -60.000 10.0 3 -3HK sp3_sp3_16 C2 C1 O1 C4 60.000 10.0 3 -3HK sp3_sp3_22 N1 C3 C4 O1 60.000 10.0 3 -3HK const_38 C16 C17 C18 C21 180.000 10.0 2 -3HK const_63 C21 C18 C19 C20 180.000 10.0 2 -3HK sp3_sp3_19 C3 C4 O1 C1 -60.000 10.0 3 -3HK const_41 C15 C16 C17 C18 0.000 10.0 2 -3HK const_47 C14 C15 C16 C17 180.000 10.0 2 -3HK const_53 C18 C19 C20 C15 0.000 10.0 2 -3HK const_51 C14 C15 C20 C19 180.000 10.0 2 -3HK sp2_sp2_11 N3 C14 C15 C16 0.000 5.0 2 -3HK const_29 C12 C14 N3 N2 0.000 10.0 2 -3HK const_57 C13 C12 C14 N3 0.000 10.0 2 -3HK sp2_sp3_7 C13 C12 C11 C10 0.000 10.0 6 -3HK const_sp2_sp2_1 C14 C12 C13 N2 0.000 5.0 2 +3HK sp2_sp3_1 C22 C10 C11 C12 0.000 20.0 6 +3HK const_0 C13 N2 N3 C14 0.000 0.0 1 +3HK const_1 C22 C13 N2 N3 180.000 0.0 1 +3HK sp2_sp2_1 N2 C13 C22 C23 0.000 5.0 1 +3HK const_2 C9 C10 C22 C23 0.000 0.0 1 +3HK const_3 C13 C22 C23 C24 180.000 0.0 1 +3HK const_4 C22 C10 C9 C8 0.000 0.0 1 +3HK const_5 O2 C8 C9 C10 180.000 0.0 1 +3HK const_6 C22 C23 C24 O3 180.000 0.0 1 +3HK sp2_sp2_2 C23 C24 O3 C25 180.000 5.0 2 +3HK const_7 O3 C24 C8 O2 0.000 0.0 1 +3HK sp2_sp3_2 H25 C25 O3 C24 -60.000 20.0 3 +3HK sp2_sp2_3 C24 C8 O2 C7 180.000 5.0 2 +3HK sp2_sp3_3 C6 C7 O2 C8 180.000 20.0 3 +3HK sp3_sp3_1 C5 C6 C7 O2 180.000 10.0 3 +3HK sp3_sp3_2 N1 C5 C6 C7 180.000 10.0 3 +3HK sp3_sp3_3 C6 C5 N1 C2 -60.000 10.0 3 +3HK sp3_sp3_4 C1 C2 N1 C5 180.000 10.0 3 +3HK sp3_sp3_5 C4 C3 N1 C5 -60.000 10.0 3 +3HK sp3_sp3_6 O1 C1 C2 N1 -60.000 10.0 3 +3HK sp3_sp3_7 C2 C1 O1 C4 60.000 10.0 3 +3HK sp3_sp3_8 N1 C3 C4 O1 60.000 10.0 3 +3HK const_8 C16 C17 C18 C21 180.000 0.0 1 +3HK const_9 C21 C18 C19 C20 180.000 0.0 1 +3HK sp3_sp3_9 C3 C4 O1 C1 -60.000 10.0 3 +3HK const_10 C15 C16 C17 C18 0.000 0.0 1 +3HK const_11 C14 C15 C16 C17 180.000 0.0 1 +3HK const_12 C18 C19 C20 C15 0.000 0.0 1 +3HK const_13 C14 C15 C20 C19 180.000 0.0 1 +3HK sp2_sp2_4 N3 C14 C15 C16 0.000 5.0 2 +3HK const_14 C12 C14 N3 N2 0.000 0.0 1 +3HK const_15 C13 C12 C14 N3 0.000 0.0 1 +3HK sp2_sp3_4 C13 C12 C11 C10 0.000 20.0 6 +3HK const_16 C14 C12 C13 N2 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -321,64 +386,101 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -3HK chir_1 N1 C2 C3 C5 both +3HK chir_1 N1 C2 C3 C5 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3HK plan-1 C11 0.020 -3HK plan-1 C12 0.020 -3HK plan-1 C13 0.020 -3HK plan-1 C14 0.020 -3HK plan-1 C15 0.020 -3HK plan-1 C22 0.020 -3HK plan-1 H2 0.020 -3HK plan-1 N2 0.020 -3HK plan-1 N3 0.020 -3HK plan-2 C10 0.020 -3HK plan-2 C11 0.020 -3HK plan-2 C13 0.020 -3HK plan-2 C22 0.020 -3HK plan-2 C23 0.020 -3HK plan-2 C24 0.020 -3HK plan-2 C8 0.020 -3HK plan-2 C9 0.020 -3HK plan-2 H17 0.020 -3HK plan-2 H24 0.020 -3HK plan-2 O2 0.020 -3HK plan-2 O3 0.020 -3HK plan-3 C14 0.020 -3HK plan-3 C15 0.020 -3HK plan-3 C16 0.020 -3HK plan-3 C17 0.020 -3HK plan-3 C18 0.020 -3HK plan-3 C19 0.020 -3HK plan-3 C20 0.020 -3HK plan-3 C21 0.020 -3HK plan-3 H20 0.020 -3HK plan-3 H21 0.020 -3HK plan-3 H22 0.020 -3HK plan-3 H23 0.020 +3HK plan-1 C11 0.020 +3HK plan-1 C12 0.020 +3HK plan-1 C13 0.020 +3HK plan-1 C14 0.020 +3HK plan-1 C15 0.020 +3HK plan-1 C22 0.020 +3HK plan-1 H2 0.020 +3HK plan-1 N2 0.020 +3HK plan-1 N3 0.020 +3HK plan-2 C10 0.020 +3HK plan-2 C11 0.020 +3HK plan-2 C13 0.020 +3HK plan-2 C22 0.020 +3HK plan-2 C23 0.020 +3HK plan-2 C24 0.020 +3HK plan-2 C8 0.020 +3HK plan-2 C9 0.020 +3HK plan-2 H17 0.020 +3HK plan-2 H24 0.020 +3HK plan-2 O2 0.020 +3HK plan-2 O3 0.020 +3HK plan-3 C14 0.020 +3HK plan-3 C15 0.020 +3HK plan-3 C16 0.020 +3HK plan-3 C17 0.020 +3HK plan-3 C18 0.020 +3HK plan-3 C19 0.020 +3HK plan-3 C20 0.020 +3HK plan-3 C21 0.020 +3HK plan-3 H20 0.020 +3HK plan-3 H21 0.020 +3HK plan-3 H22 0.020 +3HK plan-3 H23 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3HK ring-1 C12 NO +3HK ring-1 C11 NO +3HK ring-1 C13 NO +3HK ring-1 C22 NO +3HK ring-1 C10 NO +3HK ring-2 C14 YES +3HK ring-2 C12 YES +3HK ring-2 N3 YES +3HK ring-2 N2 YES +3HK ring-2 C13 YES +3HK ring-3 C22 YES +3HK ring-3 C10 YES +3HK ring-3 C9 YES +3HK ring-3 C23 YES +3HK ring-3 C24 YES +3HK ring-3 C8 YES +3HK ring-4 N1 NO +3HK ring-4 C2 NO +3HK ring-4 C1 NO +3HK ring-4 C3 NO +3HK ring-4 C4 NO +3HK ring-4 O1 NO +3HK ring-5 C18 YES +3HK ring-5 C17 YES +3HK ring-5 C16 YES +3HK ring-5 C19 YES +3HK ring-5 C20 YES +3HK ring-5 C15 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3HK SMILES ACDLabs 12.01 N#Cc1ccc(cc1)c2nnc5c2Cc4cc(OCCCN3CCOCC3)c(OC)cc45 -3HK InChI InChI 1.03 InChI=1S/C25H26N4O3/c1-30-22-15-20-19(14-23(22)32-10-2-7-29-8-11-31-12-9-29)13-21-24(27-28-25(20)21)18-5-3-17(16-26)4-6-18/h3-6,14-15H,2,7-13H2,1H3,(H,27,28) -3HK InChIKey InChI 1.03 VSCASMLRSQQEQP-UHFFFAOYSA-N -3HK SMILES_CANONICAL CACTVS 3.370 COc1cc2c(Cc3c2[nH]nc3c4ccc(cc4)C#N)cc1OCCCN5CCOCC5 -3HK SMILES CACTVS 3.370 COc1cc2c(Cc3c2[nH]nc3c4ccc(cc4)C#N)cc1OCCCN5CCOCC5 -3HK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 COc1cc-2c(cc1OCCCN3CCOCC3)Cc4c2[nH]nc4c5ccc(cc5)C#N -3HK SMILES "OpenEye OEToolkits" 1.7.6 COc1cc-2c(cc1OCCCN3CCOCC3)Cc4c2[nH]nc4c5ccc(cc5)C#N +3HK SMILES ACDLabs 12.01 "N#Cc1ccc(cc1)c2nnc5c2Cc4cc(OCCCN3CCOCC3)c(OC)cc45" +3HK InChI InChI 1.03 "InChI=1S/C25H26N4O3/c1-30-22-15-20-19(14-23(22)32-10-2-7-29-8-11-31-12-9-29)13-21-24(27-28-25(20)21)18-5-3-17(16-26)4-6-18/h3-6,14-15H,2,7-13H2,1H3,(H,27,28)" +3HK InChIKey InChI 1.03 VSCASMLRSQQEQP-UHFFFAOYSA-N +3HK SMILES_CANONICAL CACTVS 3.370 "COc1cc2c(Cc3c2[nH]nc3c4ccc(cc4)C#N)cc1OCCCN5CCOCC5" +3HK SMILES CACTVS 3.370 "COc1cc2c(Cc3c2[nH]nc3c4ccc(cc4)C#N)cc1OCCCN5CCOCC5" +3HK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cc-2c(cc1OCCCN3CCOCC3)Cc4c2[nH]nc4c5ccc(cc5)C#N" +3HK SMILES "OpenEye OEToolkits" 1.7.6 "COc1cc-2c(cc1OCCCN3CCOCC3)Cc4c2[nH]nc4c5ccc(cc5)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3HK acedrg 243 "dictionary generator" -3HK acedrg_database 11 "data source" -3HK rdkit 2017.03.2 "Chemoinformatics tool" -3HK refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3HK acedrg 326 "dictionary generator" +3HK acedrg_database 12 "data source" +3HK rdkit 2023.03.3 "Chemoinformatics tool" +3HK servalcat 0.4.120 'optimization tool' diff --git a/3/3IF.cif b/3/3IF.cif index 597940aee..7575efa12 100644 --- a/3/3IF.cif +++ b/3/3IF.cif @@ -7,145 +7,207 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3IF 3IF N-[(3S)-7-(2-cyclopropylethynyl)-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4H-1,2,4-triazole-3-carboxamide NON-POLYMER 56 33 . +3IF 3IF "N-[(3S)-7-(2-cyclopropylethynyl)-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4H-1,2,4-triazole-3-carboxamide" NON-POLYMER 56 33 . data_comp_3IF loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3IF N1 N NR5 0 3.282 4.086 -10.324 -3IF N3 N NRD5 0 5.351 4.720 -10.200 -3IF C4 C CR16 0 3.904 0.250 -10.511 -3IF C5 C CR16 0 3.791 -0.834 -9.650 -3IF C6 C CR16 0 4.608 -0.926 -8.541 -3IF C7 C CH2 0 4.958 2.439 -11.213 -3IF C8 C CR5 0 4.557 3.736 -10.585 -3IF C10 C C 0 2.114 6.076 -9.325 -3IF C13 C CR6 0 -0.468 9.472 -6.157 -3IF C15 C C 0 0.954 9.127 -8.924 -3IF C17 C CR16 0 -1.417 9.216 -5.168 -3IF C20 C CR16 0 -2.268 9.873 -7.753 -3IF C21 C CSP 0 -4.620 9.671 -7.041 -3IF C22 C CSP 0 -5.781 9.789 -7.302 -3IF C24 C CH2 0 -7.839 9.126 -8.649 -3IF C1 C CR16 0 5.537 0.065 -8.293 -3IF C11 C CH1 0 1.282 7.961 -7.970 -3IF C12 C CH2 0 1.684 8.390 -6.542 -3IF C14 C CR6 0 -0.903 9.814 -7.453 -3IF C16 C CH3 0 0.132 11.432 -9.030 -3IF C18 C CR16 0 -2.767 9.281 -5.466 -3IF C19 C CR6 0 -3.211 9.607 -6.751 -3IF C2 C CR16 0 5.647 1.149 -9.156 -3IF C23 C CH1 0 -7.171 10.021 -7.634 -3IF C25 C CH2 0 -8.202 8.998 -7.221 -3IF C3 C CR6 0 4.832 1.255 -10.274 -3IF C9 C CR5 0 3.288 5.311 -9.763 -3IF N2 N NRD5 0 4.534 5.724 -9.677 -3IF N4 N NH1 0 2.349 7.139 -8.538 -3IF N5 N N 0 0.075 10.074 -8.473 -3IF O1 O O 0 0.980 5.753 -9.684 -3IF O2 O O2 0 0.888 9.445 -5.969 -3IF O3 O O 0 1.447 9.185 -10.045 -3IF H1 H H 0 2.564 3.604 -10.487 -3IF H2 H H 0 3.341 0.305 -11.267 -3IF H3 H H 0 3.155 -1.509 -9.824 -3IF H4 H H 0 4.532 -1.662 -7.955 -3IF H5 H H 0 5.884 2.507 -11.512 -3IF H6 H H 0 4.404 2.284 -11.999 -3IF H7 H H 0 -1.139 8.995 -4.296 -3IF H8 H H 0 -2.552 10.094 -8.624 -3IF H9 H H 0 -8.487 9.545 -9.253 -3IF H10 H H 0 -7.290 8.420 -9.050 -3IF H11 H H 0 6.098 0.008 -7.536 -3IF H12 H H 0 0.466 7.395 -7.901 -3IF H13 H H 0 2.623 8.676 -6.560 -3IF H14 H H 0 1.631 7.599 -5.962 -3IF H15 H H 0 1.057 11.699 -9.149 -3IF H16 H H 0 -0.304 12.055 -8.427 -3IF H17 H H 0 -0.320 11.449 -9.889 -3IF H18 H H 0 -3.396 9.102 -4.789 -3IF H19 H H 0 6.284 1.822 -8.979 -3IF H20 H H 0 -7.443 10.948 -7.620 -3IF H21 H H 0 -7.878 8.213 -6.732 -3IF H22 H H 0 -9.075 9.338 -6.935 -3IF H23 H H 0 3.175 7.364 -8.365 +3IF N1 N1 N NH1 0 3.103 3.804 -10.141 +3IF N3 N2 N N20 0 5.049 4.574 -10.708 +3IF C4 C1 C CR16 0 4.090 0.256 -9.802 +3IF C5 C2 C CR16 0 4.486 -0.684 -8.863 +3IF C6 C3 C CR16 0 5.796 -0.735 -8.449 +3IF C7 C4 C CH2 0 4.569 2.182 -11.367 +3IF C8 C5 C CR5 0 4.266 3.510 -10.757 +3IF C10 C6 C C 0 2.060 5.751 -8.980 +3IF C13 C7 C CR6 0 -0.839 8.857 -6.174 +3IF C15 C8 C C 0 1.066 9.233 -8.664 +3IF C17 C9 C CR16 0 -1.887 8.562 -5.314 +3IF C20 C10 C CR16 0 -2.368 10.068 -7.605 +3IF C21 C11 C CSP 0 -4.758 10.169 -7.052 +3IF C22 C12 C CSP 0 -5.873 10.502 -7.320 +3IF C24 C13 C CH2 0 -7.903 10.228 -8.817 +3IF C1 C14 C CR16 0 6.711 0.148 -8.971 +3IF C11 C15 C CH1 0 1.291 7.888 -7.975 +3IF C12 C16 C CH2 0 1.665 8.233 -6.530 +3IF C14 C17 C CR6 0 -1.044 9.698 -7.311 +3IF C16 C18 C CH3 0 0.031 11.426 -8.730 +3IF C18 C19 C CR16 0 -3.170 8.971 -5.611 +3IF C19 C20 C CR6 0 -3.422 9.738 -6.749 +3IF C2 C21 C CR16 0 6.313 1.086 -9.910 +3IF C23 C22 C CH1 0 -7.226 10.889 -7.658 +3IF C25 C23 C CH2 0 -8.340 9.914 -7.441 +3IF C3 C24 C CR6 0 4.999 1.150 -10.342 +3IF C9 C25 C CR5 0 3.169 5.083 -9.703 +3IF N2 N3 N N20 0 4.351 5.581 -10.039 +3IF N4 N4 N NH1 0 2.277 7.039 -8.623 +3IF N5 N5 N NH0 0 0.018 10.027 -8.243 +3IF O1 O1 O O 0 1.011 5.140 -8.746 +3IF O2 O2 O O 0 0.426 8.434 -5.827 +3IF O3 O3 O O 0 1.854 9.573 -9.536 +3IF H1 H1 H H 0 2.428 3.255 -10.046 +3IF H2 H2 H H 0 3.189 0.284 -10.082 +3IF H3 H3 H H 0 3.854 -1.288 -8.507 +3IF H4 H4 H H 0 6.066 -1.374 -7.808 +3IF H5 H5 H H 0 5.278 2.292 -12.030 +3IF H6 H6 H H 0 3.773 1.860 -11.835 +3IF H7 H7 H H 0 -1.731 8.038 -4.553 +3IF H8 H8 H H 0 -2.548 10.585 -8.369 +3IF H9 H9 H H 0 -7.404 9.540 -9.308 +3IF H10 H10 H H 0 -8.498 10.777 -9.373 +3IF H11 H11 H H 0 7.611 0.116 -8.689 +3IF H12 H12 H H 0 0.432 7.403 -7.981 +3IF H13 H13 H H 0 2.210 9.047 -6.483 +3IF H14 H14 H H 0 2.166 7.501 -6.112 +3IF H15 H15 H H 0 -0.340 12.019 -8.053 +3IF H16 H16 H H 0 -0.502 11.493 -9.542 +3IF H17 H17 H H 0 0.940 11.722 -8.908 +3IF H18 H18 H H 0 -3.878 8.740 -5.034 +3IF H19 H19 H H 0 6.948 1.689 -10.264 +3IF H20 H20 H H 0 -7.451 11.845 -7.510 +3IF H21 H21 H H 0 -8.112 9.030 -7.079 +3IF H22 H22 H H 0 -9.207 10.267 -7.144 +3IF H23 H23 H H 0 3.054 7.399 -8.790 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3IF N1 N[5a](C[5a]N[5a]C)2(H) +3IF N3 N[5a](C[5a]N[5a]C)(N[5a]C[5a]){1|C<3>,1|H<1>} +3IF C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +3IF C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +3IF C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +3IF C7 C(C[5a]N[5a]2)(C[6a]C[6a]2)(H)2 +3IF C8 C[5a](N[5a]C[5a]H)(N[5a]N[5a])(CC[6a]HH){1|C<3>} +3IF C10 C(C[5a]N[5a]2)(NCH)(O) +3IF C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(OC){1|C<3>,2|H<1>} +3IF C15 C(NC[6a]C)(CCHN)(O) +3IF C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|N<3>} +3IF C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +3IF C21 C(C[6a]C[6a]2)(CC[3]) +3IF C22 C(C[3]C[3]2H)(CC[6a]) +3IF C24 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +3IF C1 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +3IF C11 C(CHHO)(CNO)(NCH)(H) +3IF C12 C(OC[6a])(CCHN)(H)2 +3IF C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NCC){1|C<2>,1|C<3>,1|H<1>} +3IF C16 C(NC[6a]C)(H)3 +3IF C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +3IF C19 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|H<1>,1|N<3>} +3IF C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +3IF C23 C[3](C[3]C[3]HH)2(CC)(H) +3IF C25 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +3IF C3 C[6a](C[6a]C[6a]H)2(CC[5a]HH){1|C<3>,2|H<1>} +3IF C9 C[5a](N[5a]C[5a]H)(N[5a]N[5a])(CNO){1|C<4>} +3IF N2 N[5a](C[5a]N[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>} +3IF N4 N(CC[5a]O)(CCCH)(H) +3IF N5 N(C[6a]C[6a]2)(CH3)(CCO) +3IF O1 O(CC[5a]N) +3IF O2 O(C[6a]C[6a]2)(CCHH) +3IF O3 O(CCN) +3IF H1 H(N[5a]C[5a]2) +3IF H2 H(C[6a]C[6a]2) +3IF H3 H(C[6a]C[6a]2) +3IF H4 H(C[6a]C[6a]2) +3IF H5 H(CC[5a]C[6a]H) +3IF H6 H(CC[5a]C[6a]H) +3IF H7 H(C[6a]C[6a]2) +3IF H8 H(C[6a]C[6a]2) +3IF H9 H(C[3]C[3]2H) +3IF H10 H(C[3]C[3]2H) +3IF H11 H(C[6a]C[6a]2) +3IF H12 H(CCCN) +3IF H13 H(CCHO) +3IF H14 H(CCHO) +3IF H15 H(CHHN) +3IF H16 H(CHHN) +3IF H17 H(CHHN) +3IF H18 H(C[6a]C[6a]2) +3IF H19 H(C[6a]C[6a]2) +3IF H20 H(C[3]C[3]2C) +3IF H21 H(C[3]C[3]2H) +3IF H22 H(C[3]C[3]2H) +3IF H23 H(NCC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3IF C7 C8 SINGLE n 1.496 0.0100 1.496 0.0100 -3IF C7 C3 SINGLE n 1.515 0.0100 1.515 0.0100 -3IF N3 C8 DOUBLE y 1.322 0.0175 1.322 0.0175 -3IF N3 N2 SINGLE y 1.399 0.0200 1.399 0.0200 -3IF N1 C8 SINGLE y 1.347 0.0100 1.347 0.0100 -3IF C4 C3 DOUBLE y 1.384 0.0100 1.384 0.0100 -3IF C2 C3 SINGLE y 1.384 0.0100 1.384 0.0100 -3IF C9 N2 DOUBLE y 1.315 0.0100 1.315 0.0100 -3IF C4 C5 SINGLE y 1.386 0.0100 1.386 0.0100 -3IF N1 C9 SINGLE y 1.347 0.0100 1.347 0.0100 -3IF C10 C9 SINGLE n 1.461 0.0170 1.461 0.0170 -3IF C1 C2 DOUBLE y 1.386 0.0100 1.386 0.0100 -3IF C5 C6 DOUBLE y 1.376 0.0124 1.376 0.0124 -3IF C15 O3 DOUBLE n 1.223 0.0143 1.223 0.0143 -3IF C24 C23 SINGLE n 1.508 0.0200 1.508 0.0200 -3IF C24 C25 SINGLE n 1.482 0.0190 1.482 0.0190 -3IF C10 N4 SINGLE n 1.336 0.0103 1.336 0.0103 -3IF C10 O1 DOUBLE n 1.231 0.0100 1.231 0.0100 -3IF C16 N5 SINGLE n 1.466 0.0100 1.466 0.0100 -3IF C11 N4 SINGLE n 1.456 0.0100 1.456 0.0100 -3IF C6 C1 SINGLE y 1.376 0.0124 1.376 0.0124 -3IF C15 N5 SINGLE n 1.347 0.0200 1.347 0.0200 -3IF C15 C11 SINGLE n 1.530 0.0136 1.530 0.0136 -3IF C23 C25 SINGLE n 1.508 0.0200 1.508 0.0200 -3IF C22 C23 SINGLE n 1.448 0.0100 1.448 0.0100 -3IF C14 N5 SINGLE n 1.435 0.0100 1.435 0.0100 -3IF C11 C12 SINGLE n 1.525 0.0185 1.525 0.0185 -3IF C21 C22 TRIPLE n 1.195 0.0100 1.195 0.0100 -3IF C20 C14 DOUBLE y 1.394 0.0130 1.394 0.0130 -3IF C20 C19 SINGLE y 1.399 0.0100 1.399 0.0100 -3IF C21 C19 SINGLE n 1.440 0.0135 1.440 0.0135 -3IF C13 C14 SINGLE y 1.406 0.0100 1.406 0.0100 -3IF C18 C19 DOUBLE y 1.394 0.0102 1.394 0.0102 -3IF C12 O2 SINGLE n 1.436 0.0106 1.436 0.0106 -3IF C13 O2 SINGLE n 1.367 0.0100 1.367 0.0100 -3IF C13 C17 DOUBLE y 1.391 0.0100 1.391 0.0100 -3IF C17 C18 SINGLE y 1.379 0.0100 1.379 0.0100 -3IF N1 H1 SINGLE n 1.016 0.0100 0.880 0.0200 -3IF C4 H2 SINGLE n 1.082 0.0130 0.944 0.0174 -3IF C5 H3 SINGLE n 1.082 0.0130 0.944 0.0175 -3IF C6 H4 SINGLE n 1.082 0.0130 0.944 0.0161 -3IF C7 H5 SINGLE n 1.089 0.0100 0.975 0.0100 -3IF C7 H6 SINGLE n 1.089 0.0100 0.975 0.0100 -3IF C17 H7 SINGLE n 1.082 0.0130 0.942 0.0170 -3IF C20 H8 SINGLE n 1.082 0.0130 0.942 0.0182 -3IF C24 H9 SINGLE n 1.089 0.0100 0.980 0.0128 -3IF C24 H10 SINGLE n 1.089 0.0100 0.980 0.0128 -3IF C1 H11 SINGLE n 1.082 0.0130 0.944 0.0175 -3IF C11 H12 SINGLE n 1.089 0.0100 0.996 0.0100 -3IF C12 H13 SINGLE n 1.089 0.0100 0.982 0.0153 -3IF C12 H14 SINGLE n 1.089 0.0100 0.982 0.0153 -3IF C16 H15 SINGLE n 1.089 0.0100 0.970 0.0149 -3IF C16 H16 SINGLE n 1.089 0.0100 0.970 0.0149 -3IF C16 H17 SINGLE n 1.089 0.0100 0.970 0.0149 -3IF C18 H18 SINGLE n 1.082 0.0130 0.942 0.0184 -3IF C2 H19 SINGLE n 1.082 0.0130 0.944 0.0174 -3IF C23 H20 SINGLE n 1.089 0.0100 0.967 0.0161 -3IF C25 H21 SINGLE n 1.089 0.0100 0.980 0.0128 -3IF C25 H22 SINGLE n 1.089 0.0100 0.980 0.0128 -3IF N4 H23 SINGLE n 1.016 0.0100 0.873 0.0101 +3IF C7 C8 SINGLE n 1.493 0.0100 1.493 0.0100 +3IF C7 C3 SINGLE n 1.515 0.0100 1.515 0.0100 +3IF N3 C8 DOUBLE y 1.321 0.0100 1.321 0.0100 +3IF N3 N2 SINGLE y 1.396 0.0100 1.396 0.0100 +3IF N1 C8 SINGLE y 1.350 0.0124 1.350 0.0124 +3IF C4 C3 DOUBLE y 1.384 0.0100 1.384 0.0100 +3IF C2 C3 SINGLE y 1.384 0.0100 1.384 0.0100 +3IF C9 N2 DOUBLE y 1.325 0.0106 1.325 0.0106 +3IF C4 C5 SINGLE y 1.386 0.0131 1.386 0.0131 +3IF N1 C9 SINGLE y 1.356 0.0200 1.356 0.0200 +3IF C10 C9 SINGLE n 1.481 0.0112 1.481 0.0112 +3IF C1 C2 DOUBLE y 1.386 0.0131 1.386 0.0131 +3IF C5 C6 DOUBLE y 1.376 0.0151 1.376 0.0151 +3IF C15 O3 DOUBLE n 1.220 0.0100 1.220 0.0100 +3IF C24 C23 SINGLE n 1.496 0.0200 1.496 0.0200 +3IF C24 C25 SINGLE n 1.480 0.0200 1.480 0.0200 +3IF C10 N4 SINGLE n 1.344 0.0109 1.344 0.0109 +3IF C10 O1 DOUBLE n 1.234 0.0100 1.234 0.0100 +3IF C16 N5 SINGLE n 1.466 0.0110 1.466 0.0110 +3IF C11 N4 SINGLE n 1.447 0.0100 1.447 0.0100 +3IF C6 C1 SINGLE y 1.376 0.0151 1.376 0.0151 +3IF C15 N5 SINGLE n 1.364 0.0100 1.364 0.0100 +3IF C15 C11 SINGLE n 1.526 0.0111 1.526 0.0111 +3IF C23 C25 SINGLE n 1.496 0.0200 1.496 0.0200 +3IF C22 C23 SINGLE n 1.447 0.0153 1.447 0.0153 +3IF C14 N5 SINGLE n 1.431 0.0100 1.431 0.0100 +3IF C11 C12 SINGLE n 1.527 0.0186 1.527 0.0186 +3IF C21 C22 TRIPLE n 1.195 0.0153 1.195 0.0153 +3IF C20 C14 DOUBLE y 1.390 0.0125 1.390 0.0125 +3IF C20 C19 SINGLE y 1.398 0.0100 1.398 0.0100 +3IF C21 C19 SINGLE n 1.436 0.0100 1.436 0.0100 +3IF C13 C14 SINGLE y 1.397 0.0151 1.397 0.0151 +3IF C18 C19 DOUBLE y 1.400 0.0100 1.400 0.0100 +3IF C12 O2 SINGLE n 1.433 0.0141 1.433 0.0141 +3IF C13 O2 SINGLE n 1.367 0.0123 1.367 0.0123 +3IF C13 C17 DOUBLE y 1.387 0.0100 1.387 0.0100 +3IF C17 C18 SINGLE y 1.383 0.0100 1.383 0.0100 +3IF N1 H1 SINGLE n 1.013 0.0120 0.875 0.0200 +3IF C4 H2 SINGLE n 1.085 0.0150 0.944 0.0143 +3IF C5 H3 SINGLE n 1.085 0.0150 0.944 0.0180 +3IF C6 H4 SINGLE n 1.085 0.0150 0.944 0.0170 +3IF C7 H5 SINGLE n 1.092 0.0100 0.977 0.0100 +3IF C7 H6 SINGLE n 1.092 0.0100 0.977 0.0100 +3IF C17 H7 SINGLE n 1.085 0.0150 0.937 0.0106 +3IF C20 H8 SINGLE n 1.085 0.0150 0.941 0.0176 +3IF C24 H9 SINGLE n 1.092 0.0100 0.982 0.0189 +3IF C24 H10 SINGLE n 1.092 0.0100 0.982 0.0189 +3IF C1 H11 SINGLE n 1.085 0.0150 0.944 0.0180 +3IF C11 H12 SINGLE n 1.092 0.0100 0.990 0.0195 +3IF C12 H13 SINGLE n 1.092 0.0100 0.980 0.0161 +3IF C12 H14 SINGLE n 1.092 0.0100 0.980 0.0161 +3IF C16 H15 SINGLE n 1.092 0.0100 0.973 0.0155 +3IF C16 H16 SINGLE n 1.092 0.0100 0.973 0.0155 +3IF C16 H17 SINGLE n 1.092 0.0100 0.973 0.0155 +3IF C18 H18 SINGLE n 1.085 0.0150 0.942 0.0182 +3IF C2 H19 SINGLE n 1.085 0.0150 0.944 0.0143 +3IF C23 H20 SINGLE n 1.092 0.0100 0.994 0.0200 +3IF C25 H21 SINGLE n 1.092 0.0100 0.982 0.0189 +3IF C25 H22 SINGLE n 1.092 0.0100 0.982 0.0189 +3IF N4 H23 SINGLE n 1.013 0.0120 0.872 0.0100 loop_ _chem_comp_angle.comp_id @@ -154,110 +216,110 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3IF C8 N1 C9 107.743 2.04 -3IF C8 N1 H1 126.615 2.25 -3IF C9 N1 H1 125.642 3.00 -3IF C8 N3 N2 107.266 1.50 -3IF C3 C4 C5 120.810 1.50 -3IF C3 C4 H2 119.525 1.50 -3IF C5 C4 H2 119.665 1.50 -3IF C4 C5 C6 120.170 1.50 -3IF C4 C5 H3 119.870 1.50 -3IF C6 C5 H3 119.960 1.50 -3IF C5 C6 C1 119.888 1.50 -3IF C5 C6 H4 120.056 1.50 -3IF C1 C6 H4 120.056 1.50 -3IF C8 C7 C3 113.215 1.50 -3IF C8 C7 H5 108.929 1.50 -3IF C8 C7 H6 108.929 1.50 -3IF C3 C7 H5 109.012 1.50 -3IF C3 C7 H6 109.012 1.50 -3IF H5 C7 H6 107.751 1.50 -3IF C7 C8 N3 127.450 1.63 -3IF C7 C8 N1 124.015 1.56 -3IF N3 C8 N1 108.536 1.88 -3IF C9 C10 N4 116.419 1.69 -3IF C9 C10 O1 121.799 1.50 -3IF N4 C10 O1 121.782 1.50 -3IF C14 C13 O2 116.278 1.50 -3IF C14 C13 C17 119.035 1.50 -3IF O2 C13 C17 124.687 1.60 -3IF O3 C15 N5 122.197 1.50 -3IF O3 C15 C11 121.495 1.62 -3IF N5 C15 C11 116.309 1.50 -3IF C13 C17 C18 119.947 1.50 -3IF C13 C17 H7 119.976 1.50 -3IF C18 C17 H7 120.077 1.50 -3IF C14 C20 C19 119.938 1.50 -3IF C14 C20 H8 120.033 1.50 -3IF C19 C20 H8 120.029 1.50 -3IF C22 C21 C19 176.938 2.05 -3IF C23 C22 C21 176.631 2.32 -3IF C23 C24 C25 60.852 1.50 -3IF C23 C24 H9 116.418 2.25 -3IF C23 C24 H10 116.418 2.25 -3IF C25 C24 H9 117.759 1.50 -3IF C25 C24 H10 117.759 1.50 -3IF H9 C24 H10 114.868 1.50 -3IF C2 C1 C6 120.170 1.50 -3IF C2 C1 H11 119.870 1.50 -3IF C6 C1 H11 119.960 1.50 -3IF N4 C11 C15 111.445 2.83 -3IF N4 C11 C12 111.308 2.28 -3IF N4 C11 H12 108.209 1.50 -3IF C15 C11 C12 111.511 2.91 -3IF C15 C11 H12 108.109 1.50 -3IF C12 C11 H12 109.155 1.50 -3IF C11 C12 O2 107.754 2.90 -3IF C11 C12 H13 109.155 1.50 -3IF C11 C12 H14 109.155 1.50 -3IF O2 C12 H13 110.147 1.50 -3IF O2 C12 H14 110.147 1.50 -3IF H13 C12 H14 108.331 1.50 -3IF N5 C14 C20 119.840 1.50 -3IF N5 C14 C13 119.653 1.50 -3IF C20 C14 C13 120.508 1.59 -3IF N5 C16 H15 109.578 1.50 -3IF N5 C16 H16 109.578 1.50 -3IF N5 C16 H17 109.578 1.50 -3IF H15 C16 H16 109.352 1.56 -3IF H15 C16 H17 109.352 1.56 -3IF H16 C16 H17 109.352 1.56 -3IF C19 C18 C17 121.237 1.50 -3IF C19 C18 H18 119.561 1.50 -3IF C17 C18 H18 119.202 1.50 -3IF C20 C19 C21 120.332 1.50 -3IF C20 C19 C18 119.336 1.50 -3IF C21 C19 C18 120.332 1.50 -3IF C3 C2 C1 120.810 1.50 -3IF C3 C2 H19 119.525 1.50 -3IF C1 C2 H19 119.665 1.50 -3IF C24 C23 C25 58.463 1.50 -3IF C24 C23 C22 118.441 1.96 -3IF C24 C23 H20 116.559 1.82 -3IF C25 C23 C22 118.441 1.96 -3IF C25 C23 H20 116.559 1.82 -3IF C22 C23 H20 114.348 1.50 -3IF C24 C25 C23 60.852 1.50 -3IF C24 C25 H21 117.759 1.50 -3IF C24 C25 H22 117.759 1.50 -3IF C23 C25 H21 116.418 2.25 -3IF C23 C25 H22 116.418 2.25 -3IF H21 C25 H22 114.868 1.50 -3IF C7 C3 C4 120.924 1.50 -3IF C7 C3 C2 120.924 1.50 -3IF C4 C3 C2 118.152 1.50 -3IF N2 C9 N1 108.536 1.88 -3IF N2 C9 C10 124.713 2.35 -3IF N1 C9 C10 126.751 2.91 -3IF N3 N2 C9 107.919 1.50 -3IF C10 N4 C11 121.039 1.61 -3IF C10 N4 H23 119.739 1.50 -3IF C11 N4 H23 119.222 1.91 -3IF C16 N5 C15 118.783 1.64 -3IF C16 N5 C14 117.876 1.50 -3IF C15 N5 C14 123.341 1.50 -3IF C12 O2 C13 117.464 1.77 +3IF C8 N1 C9 107.969 3.00 +3IF C8 N1 H1 125.424 3.00 +3IF C9 N1 H1 126.606 3.00 +3IF C8 N3 N2 107.385 1.50 +3IF C3 C4 C5 120.833 1.50 +3IF C3 C4 H2 119.514 1.50 +3IF C5 C4 H2 119.653 1.50 +3IF C4 C5 C6 120.166 1.50 +3IF C4 C5 H3 119.862 1.50 +3IF C6 C5 H3 119.972 1.50 +3IF C5 C6 C1 119.858 1.50 +3IF C5 C6 H4 120.071 1.50 +3IF C1 C6 H4 120.071 1.50 +3IF C8 C7 C3 113.342 1.82 +3IF C8 C7 H5 108.901 1.50 +3IF C8 C7 H6 108.901 1.50 +3IF C3 C7 H5 108.959 1.50 +3IF C3 C7 H6 108.959 1.50 +3IF H5 C7 H6 107.741 1.50 +3IF C7 C8 N3 127.250 2.40 +3IF C7 C8 N1 124.071 1.51 +3IF N3 C8 N1 108.679 3.00 +3IF C9 C10 N4 115.532 1.50 +3IF C9 C10 O1 121.840 1.50 +3IF N4 C10 O1 122.628 1.90 +3IF C14 C13 O2 116.225 1.50 +3IF C14 C13 C17 119.090 2.05 +3IF O2 C13 C17 124.685 2.28 +3IF O3 C15 N5 122.341 1.50 +3IF O3 C15 C11 121.246 1.97 +3IF N5 C15 C11 116.413 1.50 +3IF C13 C17 C18 119.988 1.50 +3IF C13 C17 H7 119.973 1.50 +3IF C18 C17 H7 120.039 1.50 +3IF C14 C20 C19 119.873 1.50 +3IF C14 C20 H8 119.738 1.50 +3IF C19 C20 H8 120.389 1.50 +3IF C22 C21 C19 180.000 3.00 +3IF C23 C22 C21 180.000 3.00 +3IF C23 C24 C25 60.506 1.50 +3IF C23 C24 H9 117.799 1.59 +3IF C23 C24 H10 117.799 1.59 +3IF C25 C24 H9 117.797 2.46 +3IF C25 C24 H10 117.797 2.46 +3IF H9 C24 H10 114.685 3.00 +3IF C2 C1 C6 120.166 1.50 +3IF C2 C1 H11 119.862 1.50 +3IF C6 C1 H11 119.972 1.50 +3IF N4 C11 C15 111.290 3.00 +3IF N4 C11 C12 111.258 3.00 +3IF N4 C11 H12 108.164 1.50 +3IF C15 C11 C12 111.339 3.00 +3IF C15 C11 H12 108.193 1.61 +3IF C12 C11 H12 109.091 1.59 +3IF C11 C12 O2 103.726 2.97 +3IF C11 C12 H13 110.938 1.50 +3IF C11 C12 H14 110.938 1.50 +3IF O2 C12 H13 109.554 1.50 +3IF O2 C12 H14 109.554 1.50 +3IF H13 C12 H14 108.278 1.50 +3IF N5 C14 C20 119.989 1.50 +3IF N5 C14 C13 119.673 1.50 +3IF C20 C14 C13 120.338 2.95 +3IF N5 C16 H15 109.565 1.50 +3IF N5 C16 H16 109.565 1.50 +3IF N5 C16 H17 109.565 1.50 +3IF H15 C16 H16 109.349 2.63 +3IF H15 C16 H17 109.349 2.63 +3IF H16 C16 H17 109.349 2.63 +3IF C19 C18 C17 121.157 1.50 +3IF C19 C18 H18 119.602 1.50 +3IF C17 C18 H18 119.241 1.50 +3IF C20 C19 C21 120.104 1.67 +3IF C20 C19 C18 119.554 1.50 +3IF C21 C19 C18 120.342 1.50 +3IF C3 C2 C1 120.833 1.50 +3IF C3 C2 H19 119.514 1.50 +3IF C1 C2 H19 119.653 1.50 +3IF C24 C23 C25 58.993 3.00 +3IF C24 C23 C22 119.388 3.00 +3IF C24 C23 H20 115.973 1.50 +3IF C25 C23 C22 119.388 3.00 +3IF C25 C23 H20 115.973 1.50 +3IF C22 C23 H20 115.892 1.50 +3IF C24 C25 C23 60.506 1.50 +3IF C24 C25 H21 117.797 2.46 +3IF C24 C25 H22 117.797 2.46 +3IF C23 C25 H21 117.799 1.59 +3IF C23 C25 H22 117.799 1.59 +3IF H21 C25 H22 114.685 3.00 +3IF C7 C3 C4 120.927 1.50 +3IF C7 C3 C2 120.927 1.50 +3IF C4 C3 C2 118.146 1.50 +3IF N2 C9 N1 109.059 3.00 +3IF N2 C9 C10 125.731 3.00 +3IF N1 C9 C10 125.210 3.00 +3IF N3 N2 C9 106.907 3.00 +3IF C10 N4 C11 121.472 2.17 +3IF C10 N4 H23 119.353 1.96 +3IF C11 N4 H23 119.175 3.00 +3IF C16 N5 C15 117.572 1.50 +3IF C16 N5 C14 118.422 2.24 +3IF C15 N5 C14 124.006 2.69 +3IF C12 O2 C13 117.354 3.00 loop_ _chem_comp_tor.comp_id @@ -269,39 +331,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3IF const_56 C10 C9 N1 C8 180.000 10.0 2 -3IF const_45 N1 C8 N3 N2 0.000 10.0 2 -3IF const_17 C13 C17 C18 C19 0.000 10.0 2 -3IF const_sp2_sp2_7 N5 C14 C20 C19 180.000 5.0 2 -3IF const_11 C21 C19 C20 C14 180.000 10.0 2 -3IF sp3_sp3_37 C11 C12 O2 C13 180.000 10.0 3 -3IF sp3_sp3_38 H13 C12 O2 C13 -60.000 10.0 3 -3IF sp3_sp3_1 C22 C23 C24 C25 60.000 10.0 3 -3IF const_29 C6 C1 C2 C3 0.000 10.0 2 -3IF sp3_sp3_31 C15 C11 C12 O2 60.000 10.0 3 -3IF sp2_sp3_22 H23 N4 C11 C15 180.000 10.0 6 -3IF sp2_sp2_17 C14 C13 O2 C12 180.000 5.0 2 -3IF sp3_sp3_28 N4 C11 C12 O2 180.000 10.0 3 -3IF sp2_sp3_16 C14 N5 C16 H15 180.000 10.0 6 -3IF const_49 C10 C9 N2 N3 180.000 10.0 2 -3IF const_48 N1 C9 N2 N3 0.000 10.0 2 -3IF const_14 C17 C18 C19 C21 180.000 10.0 2 -3IF const_26 C1 C2 C3 C7 180.000 10.0 2 -3IF sp3_sp3_15 C22 C23 C25 H22 60.000 10.0 3 -3IF sp2_sp3_2 N3 C8 C7 C3 -90.000 10.0 6 -3IF const_23 C7 C3 C4 C5 180.000 10.0 2 -3IF const_52 H2 C4 C5 C6 180.000 10.0 2 -3IF const_37 C4 C5 C6 C1 0.000 10.0 2 -3IF const_33 C2 C1 C6 C5 0.000 10.0 2 -3IF sp2_sp3_10 C2 C3 C7 H5 -30.000 10.0 6 -3IF sp2_sp3_4 N1 C8 C7 H5 -30.000 10.0 6 -3IF sp2_sp2_4 O1 C10 C9 N2 180.000 5.0 2 -3IF sp2_sp3_14 C15 N5 C16 H16 120.000 10.0 6 -3IF const_60 C17 C13 C14 N5 180.000 10.0 2 -3IF const_sp2_sp2_4 O2 C13 C14 N5 0.000 5.0 2 -3IF const_59 C14 C13 C17 H7 180.000 10.0 2 -3IF sp2_sp3_28 N5 C15 C11 N4 180.000 10.0 6 -3IF sp2_sp3_27 O3 C15 C11 H12 -120.000 10.0 6 +3IF const_0 C10 C9 N1 C8 180.000 0.0 1 +3IF const_1 C7 C8 N1 C9 180.000 0.0 1 +3IF const_2 C13 C17 C18 C19 0.000 0.0 1 +3IF const_3 N5 C14 C20 C19 180.000 0.0 1 +3IF const_4 C21 C19 C20 C14 180.000 0.0 1 +3IF sp3_sp3_1 C22 C23 C24 C25 60.000 10.0 3 +3IF const_5 C6 C1 C2 C3 0.000 0.0 1 +3IF sp3_sp3_2 N4 C11 C12 O2 180.000 10.0 3 +3IF sp2_sp3_1 C10 N4 C11 C15 0.000 20.0 6 +3IF sp2_sp3_2 H13 C12 O2 C13 -60.000 20.0 3 +3IF sp2_sp2_1 C13 C14 N5 C15 0.000 5.0 2 +3IF sp2_sp3_3 C15 N5 C16 H16 120.000 20.0 6 +3IF const_6 C9 N2 N3 C8 0.000 0.0 1 +3IF const_7 C7 C8 N3 N2 180.000 0.0 1 +3IF const_8 C17 C18 C19 C21 180.000 0.0 1 +3IF const_9 C1 C2 C3 C7 180.000 0.0 1 +3IF sp3_sp3_3 C22 C23 C25 C24 180.000 10.0 3 +3IF const_10 C10 C9 N2 N3 180.000 0.0 1 +3IF const_11 C7 C3 C4 C5 180.000 0.0 1 +3IF const_12 C3 C4 C5 C6 0.000 0.0 1 +3IF const_13 C4 C5 C6 C1 0.000 0.0 1 +3IF const_14 C2 C1 C6 C5 0.000 0.0 1 +3IF sp2_sp3_4 C4 C3 C7 C8 -90.000 20.0 6 +3IF sp2_sp3_5 N3 C8 C7 C3 -90.000 20.0 6 +3IF sp2_sp2_2 N4 C10 C9 N2 0.000 5.0 2 +3IF sp2_sp2_3 O1 C10 N4 C11 0.000 5.0 2 +3IF const_15 O2 C13 C17 H7 0.000 0.0 1 +3IF const_16 O2 C13 C14 N5 0.000 0.0 1 +3IF sp2_sp2_4 C17 C13 O2 C12 0.000 5.0 2 +3IF sp2_sp3_6 O3 C15 C11 N4 0.000 20.0 6 +3IF sp2_sp2_5 O3 C15 N5 C16 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -311,7 +371,7 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -3IF chir_1 C11 N4 C15 C12 positive +3IF chir_1 C11 N4 C15 C12 positive 3IF chir_2 C23 C22 C24 C25 both loop_ @@ -320,13 +380,13 @@ _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd 3IF plan-1 C10 0.020 -3IF plan-1 C7 0.020 -3IF plan-1 C8 0.020 -3IF plan-1 C9 0.020 -3IF plan-1 H1 0.020 -3IF plan-1 N1 0.020 -3IF plan-1 N2 0.020 -3IF plan-1 N3 0.020 +3IF plan-1 C7 0.020 +3IF plan-1 C8 0.020 +3IF plan-1 C9 0.020 +3IF plan-1 H1 0.020 +3IF plan-1 N1 0.020 +3IF plan-1 N2 0.020 +3IF plan-1 N3 0.020 3IF plan-2 C13 0.020 3IF plan-2 C14 0.020 3IF plan-2 C17 0.020 @@ -335,38 +395,64 @@ _chem_comp_plane_atom.dist_esd 3IF plan-2 C20 0.020 3IF plan-2 C21 0.020 3IF plan-2 H18 0.020 -3IF plan-2 H7 0.020 -3IF plan-2 H8 0.020 -3IF plan-2 N5 0.020 -3IF plan-2 O2 0.020 -3IF plan-3 C1 0.020 -3IF plan-3 C2 0.020 -3IF plan-3 C3 0.020 -3IF plan-3 C4 0.020 -3IF plan-3 C5 0.020 -3IF plan-3 C6 0.020 -3IF plan-3 C7 0.020 +3IF plan-2 H7 0.020 +3IF plan-2 H8 0.020 +3IF plan-2 N5 0.020 +3IF plan-2 O2 0.020 +3IF plan-3 C1 0.020 +3IF plan-3 C2 0.020 +3IF plan-3 C3 0.020 +3IF plan-3 C4 0.020 +3IF plan-3 C5 0.020 +3IF plan-3 C6 0.020 +3IF plan-3 C7 0.020 3IF plan-3 H11 0.020 3IF plan-3 H19 0.020 -3IF plan-3 H2 0.020 -3IF plan-3 H3 0.020 -3IF plan-3 H4 0.020 +3IF plan-3 H2 0.020 +3IF plan-3 H3 0.020 +3IF plan-3 H4 0.020 3IF plan-4 C10 0.020 -3IF plan-4 C9 0.020 -3IF plan-4 N4 0.020 -3IF plan-4 O1 0.020 +3IF plan-4 C9 0.020 +3IF plan-4 N4 0.020 +3IF plan-4 O1 0.020 3IF plan-5 C11 0.020 3IF plan-5 C15 0.020 -3IF plan-5 N5 0.020 -3IF plan-5 O3 0.020 +3IF plan-5 N5 0.020 +3IF plan-5 O3 0.020 3IF plan-6 C10 0.020 3IF plan-6 C11 0.020 3IF plan-6 H23 0.020 -3IF plan-6 N4 0.020 +3IF plan-6 N4 0.020 3IF plan-7 C14 0.020 3IF plan-7 C15 0.020 3IF plan-7 C16 0.020 -3IF plan-7 N5 0.020 +3IF plan-7 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3IF ring-1 N1 YES +3IF ring-1 N3 YES +3IF ring-1 C8 YES +3IF ring-1 C9 YES +3IF ring-1 N2 YES +3IF ring-2 C13 YES +3IF ring-2 C17 YES +3IF ring-2 C20 YES +3IF ring-2 C14 YES +3IF ring-2 C18 YES +3IF ring-2 C19 YES +3IF ring-3 C24 NO +3IF ring-3 C23 NO +3IF ring-3 C25 NO +3IF ring-4 C4 YES +3IF ring-4 C5 YES +3IF ring-4 C6 YES +3IF ring-4 C1 YES +3IF ring-4 C2 YES +3IF ring-4 C3 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -374,19 +460,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3IF InChI InChI 1.03 InChI=1S/C25H23N5O3/c1-30-20-13-18(10-9-16-7-8-16)11-12-21(20)33-15-19(25(30)32)26-24(31)23-27-22(28-29-23)14-17-5-3-2-4-6-17/h2-6,11-13,16,19H,7-8,14-15H2,1H3,(H,26,31)(H,27,28,29)/t19-/m0/s1 -3IF InChIKey InChI 1.03 QDIMLDKKJUQINI-IBGZPJMESA-N -3IF SMILES_CANONICAL CACTVS 3.385 CN1C(=O)[C@H](COc2ccc(cc12)C#CC3CC3)NC(=O)c4[nH]c(Cc5ccccc5)nn4 -3IF SMILES CACTVS 3.385 CN1C(=O)[CH](COc2ccc(cc12)C#CC3CC3)NC(=O)c4[nH]c(Cc5ccccc5)nn4 -3IF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CN1c2cc(ccc2OC[C@@H](C1=O)NC(=O)c3[nH]c(nn3)Cc4ccccc4)C#CC5CC5 -3IF SMILES "OpenEye OEToolkits" 2.0.7 CN1c2cc(ccc2OCC(C1=O)NC(=O)c3[nH]c(nn3)Cc4ccccc4)C#CC5CC5 +3IF InChI InChI 1.03 "InChI=1S/C25H23N5O3/c1-30-20-13-18(10-9-16-7-8-16)11-12-21(20)33-15-19(25(30)32)26-24(31)23-27-22(28-29-23)14-17-5-3-2-4-6-17/h2-6,11-13,16,19H,7-8,14-15H2,1H3,(H,26,31)(H,27,28,29)/t19-/m0/s1" +3IF InChIKey InChI 1.03 QDIMLDKKJUQINI-IBGZPJMESA-N +3IF SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)[C@H](COc2ccc(cc12)C#CC3CC3)NC(=O)c4[nH]c(Cc5ccccc5)nn4" +3IF SMILES CACTVS 3.385 "CN1C(=O)[CH](COc2ccc(cc12)C#CC3CC3)NC(=O)c4[nH]c(Cc5ccccc5)nn4" +3IF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1c2cc(ccc2OC[C@@H](C1=O)NC(=O)c3[nH]c(nn3)Cc4ccccc4)C#CC5CC5" +3IF SMILES "OpenEye OEToolkits" 2.0.7 "CN1c2cc(ccc2OCC(C1=O)NC(=O)c3[nH]c(nn3)Cc4ccccc4)C#CC5CC5" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3IF acedrg 243 "dictionary generator" -3IF acedrg_database 11 "data source" -3IF rdkit 2017.03.2 "Chemoinformatics tool" -3IF refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3IF acedrg 326 "dictionary generator" +3IF acedrg_database 12 "data source" +3IF rdkit 2023.03.3 "Chemoinformatics tool" +3IF servalcat 0.4.120 'optimization tool' diff --git a/3/3IU.cif b/3/3IU.cif index 94b0567de..2eb2714ed 100644 --- a/3/3IU.cif +++ b/3/3IU.cif @@ -7,159 +7,228 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3IU 3IU N-[(3S)-5-methyl-7-[2-(oxan-4-yl)ethynyl]-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4H-1,2,4-triazole-3-carboxamide NON-POLYMER 63 36 . +3IU 3IU "N-[(3S)-5-methyl-7-[2-(oxan-4-yl)ethynyl]-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4H-1,2,4-triazole-3-carboxamide" NON-POLYMER 63 36 . data_comp_3IU loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3IU C4 C CR16 0 -7.791 -17.043 21.124 -3IU C14 C CH2 0 -7.350 -12.949 31.354 -3IU C5 C CR6 0 -6.737 -16.996 22.047 -3IU C6 C CR6 0 -5.705 -16.045 21.896 -3IU C11 C C 0 -6.505 -14.537 26.706 -3IU C7 C C 0 -6.565 -17.525 24.477 -3IU C8 C CH1 0 -6.329 -16.028 24.760 -3IU C9 C CH2 0 -5.027 -15.486 24.136 -3IU C10 C CH3 0 -6.825 -19.348 22.861 -3IU C12 C CR5 0 -6.448 -14.417 28.166 -3IU C13 C CR5 0 -6.798 -13.741 30.211 -3IU N1 N N 0 -6.705 -17.913 23.158 -3IU N2 N NH1 0 -6.314 -15.764 26.197 -3IU C3 C CR6 0 -7.815 -16.149 20.044 -3IU N3 N NRD5 0 -5.714 -15.167 28.959 -3IU C1 C CR16 0 -5.747 -15.157 20.821 -3IU C15 C CR6 0 -6.979 -11.480 31.294 -3IU C16 C CR16 0 -7.923 -10.518 30.965 -3IU C17 C CR16 0 -7.581 -9.172 30.910 -3IU C18 C CR16 0 -6.288 -8.775 31.185 -3IU C19 C CR16 0 -5.338 -9.720 31.513 -3IU C2 C CR16 0 -6.787 -15.213 19.911 -3IU C20 C CR16 0 -5.683 -11.065 31.567 -3IU C21 C CSP 0 -8.889 -16.192 19.086 -3IU C22 C CSP 0 -9.754 -16.197 18.260 -3IU C23 C CH1 0 -10.809 -16.279 17.231 -3IU C24 C CH2 0 -11.946 -17.168 17.715 -3IU C25 C CH2 0 -13.130 -17.095 16.782 -3IU C26 C CH2 0 -12.529 -14.952 15.992 -3IU C27 C CH2 0 -11.305 -14.886 16.874 -3IU N4 N NRD5 0 -5.935 -14.740 30.270 -3IU N5 N NR5 0 -7.124 -13.529 28.921 -3IU O1 O O2 0 -4.728 -16.063 22.852 -3IU O2 O O 0 -6.635 -18.329 25.401 -3IU O3 O O 0 -6.714 -13.551 25.998 -3IU O4 O O2 0 -13.558 -15.751 16.571 -3IU H1 H H 0 -8.477 -17.681 21.223 -3IU H2 H H 0 -7.016 -13.326 32.189 -3IU H3 H H 0 -8.321 -13.033 31.358 -3IU H4 H H 0 -7.100 -15.528 24.374 -3IU H5 H H 0 -4.287 -15.666 24.756 -3IU H6 H H 0 -5.108 -14.511 24.045 -3IU H7 H H 0 -6.754 -19.500 21.905 -3IU H8 H H 0 -7.685 -19.672 23.172 -3IU H9 H H 0 -6.118 -19.836 23.311 -3IU H10 H H 0 -6.169 -16.434 26.739 -3IU H12 H H 0 -5.063 -14.518 20.714 -3IU H13 H H 0 -8.810 -10.781 30.776 -3IU H14 H H 0 -8.235 -8.529 30.685 -3IU H15 H H 0 -6.054 -7.861 31.148 -3IU H16 H H 0 -4.453 -9.453 31.702 -3IU H17 H H 0 -6.799 -14.608 19.189 -3IU H18 H H 0 -5.028 -11.705 31.793 -3IU H19 H H 0 -10.422 -16.685 16.427 -3IU H20 H H 0 -11.630 -18.094 17.773 -3IU H21 H H 0 -12.219 -16.883 18.614 -3IU H22 H H 0 -13.875 -17.612 17.161 -3IU H23 H H 0 -12.889 -17.497 15.917 -3IU H24 H H 0 -12.280 -15.328 15.118 -3IU H25 H H 0 -12.873 -14.043 15.846 -3IU H26 H H 0 -10.592 -14.398 16.410 -3IU H27 H H 0 -11.521 -14.398 17.698 -3IU H28 H H 0 -7.681 -12.920 28.616 +3IU C4 C1 C CR16 0 -8.579 -17.073 21.596 +3IU C14 C2 C CH2 0 -6.811 -11.953 31.131 +3IU C5 C3 C CR6 0 -7.717 -17.306 22.682 +3IU C6 C4 C CR6 0 -6.313 -17.284 22.425 +3IU C11 C5 C C 0 -6.814 -14.753 27.016 +3IU C7 C6 C C 0 -7.848 -17.161 25.197 +3IU C8 C7 C CH1 0 -6.475 -16.492 25.303 +3IU C9 C8 C CH2 0 -5.463 -17.569 24.876 +3IU C10 C9 C CH3 0 -9.433 -18.555 24.029 +3IU C12 C10 C CR5 0 -6.441 -14.274 28.370 +3IU C13 C11 C CR5 0 -6.440 -13.038 30.175 +3IU N1 N1 N NH0 0 -8.244 -17.675 23.981 +3IU N2 N2 N NH1 0 -6.221 -15.898 26.605 +3IU C3 C12 C CR6 0 -8.080 -16.751 20.332 +3IU N3 N3 N N20 0 -5.528 -14.774 29.191 +3IU C1 C13 C CR16 0 -5.830 -16.990 21.158 +3IU C15 C14 C CR6 0 -6.246 -10.599 30.749 +3IU C16 C15 C CR16 0 -6.980 -9.710 29.981 +3IU C17 C16 C CR16 0 -6.462 -8.472 29.632 +3IU C18 C17 C CR16 0 -5.201 -8.111 30.045 +3IU C19 C18 C CR16 0 -4.458 -8.982 30.805 +3IU C2 C19 C CR16 0 -6.700 -16.710 20.126 +3IU C20 C20 C CR16 0 -4.977 -10.219 31.154 +3IU C21 C21 C CSP 0 -8.984 -16.464 19.250 +3IU C22 C22 C CSP 0 -9.743 -16.186 18.366 +3IU C23 C23 C CH1 0 -10.677 -15.815 17.294 +3IU C24 C24 C CH2 0 -10.452 -16.674 16.044 +3IU C25 C25 C CH2 0 -11.506 -16.458 14.974 +3IU C26 C26 C CH2 0 -13.141 -15.704 16.662 +3IU C27 C27 C CH2 0 -12.130 -15.899 17.775 +3IU N4 N4 N N20 0 -5.532 -13.984 30.343 +3IU N5 N5 N NH1 0 -7.008 -13.196 28.962 +3IU O1 O1 O O 0 -5.412 -17.542 23.436 +3IU O2 O2 O O 0 -8.562 -17.205 26.190 +3IU O3 O3 O O 0 -7.639 -14.132 26.337 +3IU O4 O4 O O2 0 -12.845 -16.508 15.503 +3IU H1 H1 H H 0 -9.509 -17.077 21.731 +3IU H2 H2 H H 0 -6.488 -12.195 32.022 +3IU H3 H3 H H 0 -7.785 -11.894 31.177 +3IU H4 H4 H H 0 -6.447 -15.753 24.645 +3IU H5 H5 H H 0 -4.573 -17.377 25.239 +3IU H6 H6 H H 0 -5.733 -18.461 25.182 +3IU H7 H7 H H 0 -9.504 -19.076 23.211 +3IU H8 H8 H H 0 -10.235 -18.015 24.142 +3IU H9 H9 H H 0 -9.355 -19.181 24.771 +3IU H10 H10 H H 0 -5.666 -16.301 27.146 +3IU H12 H12 H H 0 -4.905 -16.949 21.012 +3IU H13 H13 H H 0 -7.847 -9.950 29.695 +3IU H14 H14 H H 0 -6.976 -7.877 29.110 +3IU H15 H15 H H 0 -4.847 -7.269 29.807 +3IU H16 H16 H H 0 -3.592 -8.738 31.090 +3IU H17 H17 H H 0 -6.358 -16.501 19.273 +3IU H18 H18 H H 0 -4.460 -10.810 31.677 +3IU H19 H19 H H 0 -10.490 -14.870 17.052 +3IU H20 H20 H H 0 -9.568 -16.459 15.676 +3IU H21 H21 H H 0 -10.450 -17.618 16.313 +3IU H22 H22 H H 0 -11.409 -17.152 14.283 +3IU H23 H23 H H 0 -11.360 -15.583 14.547 +3IU H24 H24 H H 0 -14.036 -15.942 16.995 +3IU H25 H25 H H 0 -13.157 -14.755 16.401 +3IU H26 H26 H H 0 -12.267 -15.210 18.462 +3IU H27 H27 H H 0 -12.269 -16.778 18.191 +3IU H28 H28 H H 0 -7.639 -12.690 28.629 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3IU C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +3IU C14 C(C[5a]N[5a]2)(C[6a]C[6a]2)(H)2 +3IU C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NCC){1|C<2>,1|C<3>,1|H<1>} +3IU C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(OC){1|C<3>,2|H<1>} +3IU C11 C(C[5a]N[5a]2)(NCH)(O) +3IU C7 C(NC[6a]C)(CCHN)(O) +3IU C8 C(CHHO)(CNO)(NCH)(H) +3IU C9 C(OC[6a])(CCHN)(H)2 +3IU C10 C(NC[6a]C)(H)3 +3IU C12 C[5a](N[5a]C[5a]H)(N[5a]N[5a])(CNO){1|C<4>} +3IU C13 C[5a](N[5a]C[5a]H)(N[5a]N[5a])(CC[6a]HH){1|C<3>} +3IU N1 N(C[6a]C[6a]2)(CH3)(CCO) +3IU N2 N(CC[5a]O)(CCCH)(H) +3IU C3 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|H<1>,1|N<3>} +3IU N3 N[5a](C[5a]N[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>} +3IU C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|N<3>} +3IU C15 C[6a](C[6a]C[6a]H)2(CC[5a]HH){1|C<3>,2|H<1>} +3IU C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +3IU C17 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +3IU C18 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +3IU C19 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +3IU C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +3IU C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +3IU C21 C(C[6a]C[6a]2)(CC[6]) +3IU C22 C(C[6]C[6]2H)(CC[6a]) +3IU C23 C[6](C[6]C[6]HH)2(CC)(H){1|O<2>,4|H<1>} +3IU C24 C[6](C[6]C[6]CH)(C[6]O[6]HH)(H)2{1|C<4>,2|H<1>} +3IU C25 C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<2>,1|C<4>,3|H<1>} +3IU C26 C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<2>,1|C<4>,3|H<1>} +3IU C27 C[6](C[6]C[6]CH)(C[6]O[6]HH)(H)2{1|C<4>,2|H<1>} +3IU N4 N[5a](C[5a]N[5a]C)(N[5a]C[5a]){1|C<3>,1|H<1>} +3IU N5 N[5a](C[5a]N[5a]C)2(H) +3IU O1 O(C[6a]C[6a]2)(CCHH) +3IU O2 O(CCN) +3IU O3 O(CC[5a]N) +3IU O4 O[6](C[6]C[6]HH)2{1|C<4>,4|H<1>} +3IU H1 H(C[6a]C[6a]2) +3IU H2 H(CC[5a]C[6a]H) +3IU H3 H(CC[5a]C[6a]H) +3IU H4 H(CCCN) +3IU H5 H(CCHO) +3IU H6 H(CCHO) +3IU H7 H(CHHN) +3IU H8 H(CHHN) +3IU H9 H(CHHN) +3IU H10 H(NCC) +3IU H12 H(C[6a]C[6a]2) +3IU H13 H(C[6a]C[6a]2) +3IU H14 H(C[6a]C[6a]2) +3IU H15 H(C[6a]C[6a]2) +3IU H16 H(C[6a]C[6a]2) +3IU H17 H(C[6a]C[6a]2) +3IU H18 H(C[6a]C[6a]2) +3IU H19 H(C[6]C[6]2C) +3IU H20 H(C[6]C[6]2H) +3IU H21 H(C[6]C[6]2H) +3IU H22 H(C[6]C[6]O[6]H) +3IU H23 H(C[6]C[6]O[6]H) +3IU H24 H(C[6]C[6]O[6]H) +3IU H25 H(C[6]C[6]O[6]H) +3IU H26 H(C[6]C[6]2H) +3IU H27 H(C[6]C[6]2H) +3IU H28 H(N[5a]C[5a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3IU C24 C25 SINGLE n 1.508 0.0100 1.508 0.0100 -3IU C25 O4 SINGLE n 1.423 0.0100 1.423 0.0100 -3IU C23 C24 SINGLE n 1.519 0.0120 1.519 0.0120 -3IU C26 O4 SINGLE n 1.423 0.0100 1.423 0.0100 -3IU C23 C27 SINGLE n 1.519 0.0120 1.519 0.0120 -3IU C22 C23 SINGLE n 1.476 0.0100 1.476 0.0100 -3IU C26 C27 SINGLE n 1.508 0.0100 1.508 0.0100 -3IU C21 C22 TRIPLE n 1.196 0.0100 1.196 0.0100 -3IU C3 C21 SINGLE n 1.440 0.0135 1.440 0.0135 -3IU C3 C2 SINGLE y 1.394 0.0102 1.394 0.0102 -3IU C1 C2 DOUBLE y 1.379 0.0100 1.379 0.0100 -3IU C4 C3 DOUBLE y 1.399 0.0100 1.399 0.0100 -3IU C6 C1 SINGLE y 1.391 0.0100 1.391 0.0100 -3IU C4 C5 SINGLE y 1.394 0.0130 1.394 0.0130 -3IU C5 C6 DOUBLE y 1.406 0.0100 1.406 0.0100 -3IU C6 O1 SINGLE n 1.367 0.0100 1.367 0.0100 -3IU C5 N1 SINGLE n 1.435 0.0100 1.435 0.0100 -3IU C9 O1 SINGLE n 1.436 0.0106 1.436 0.0106 -3IU C10 N1 SINGLE n 1.466 0.0100 1.466 0.0100 -3IU C7 N1 SINGLE n 1.347 0.0200 1.347 0.0200 -3IU C8 C9 SINGLE n 1.525 0.0185 1.525 0.0185 -3IU C7 C8 SINGLE n 1.530 0.0136 1.530 0.0136 -3IU C7 O2 DOUBLE n 1.223 0.0143 1.223 0.0143 -3IU C8 N2 SINGLE n 1.456 0.0100 1.456 0.0100 -3IU C11 O3 DOUBLE n 1.231 0.0100 1.231 0.0100 -3IU C11 N2 SINGLE n 1.336 0.0103 1.336 0.0103 -3IU C11 C12 SINGLE n 1.461 0.0170 1.461 0.0170 -3IU C12 N5 SINGLE y 1.347 0.0100 1.347 0.0100 -3IU C12 N3 DOUBLE y 1.315 0.0100 1.315 0.0100 -3IU C13 N5 SINGLE y 1.347 0.0100 1.347 0.0100 -3IU N3 N4 SINGLE y 1.399 0.0200 1.399 0.0200 -3IU C16 C17 DOUBLE y 1.386 0.0100 1.386 0.0100 -3IU C17 C18 SINGLE y 1.376 0.0124 1.376 0.0124 +3IU C24 C25 SINGLE n 1.508 0.0137 1.508 0.0137 +3IU C25 O4 SINGLE n 1.422 0.0170 1.422 0.0170 +3IU C23 C24 SINGLE n 1.528 0.0100 1.528 0.0100 +3IU C26 O4 SINGLE n 1.422 0.0170 1.422 0.0170 +3IU C23 C27 SINGLE n 1.528 0.0100 1.528 0.0100 +3IU C22 C23 SINGLE n 1.469 0.0100 1.469 0.0100 +3IU C26 C27 SINGLE n 1.508 0.0137 1.508 0.0137 +3IU C21 C22 TRIPLE n 1.199 0.0114 1.199 0.0114 +3IU C3 C21 SINGLE n 1.439 0.0105 1.439 0.0105 +3IU C3 C2 SINGLE y 1.400 0.0100 1.400 0.0100 +3IU C1 C2 DOUBLE y 1.383 0.0100 1.383 0.0100 +3IU C4 C3 DOUBLE y 1.398 0.0100 1.398 0.0100 +3IU C6 C1 SINGLE y 1.387 0.0100 1.387 0.0100 +3IU C4 C5 SINGLE y 1.390 0.0125 1.390 0.0125 +3IU C5 C6 DOUBLE y 1.397 0.0151 1.397 0.0151 +3IU C6 O1 SINGLE n 1.367 0.0123 1.367 0.0123 +3IU C5 N1 SINGLE n 1.431 0.0100 1.431 0.0100 +3IU C9 O1 SINGLE n 1.433 0.0141 1.433 0.0141 +3IU C10 N1 SINGLE n 1.466 0.0110 1.466 0.0110 +3IU C7 N1 SINGLE n 1.364 0.0100 1.364 0.0100 +3IU C8 C9 SINGLE n 1.527 0.0186 1.527 0.0186 +3IU C7 C8 SINGLE n 1.526 0.0111 1.526 0.0111 +3IU C7 O2 DOUBLE n 1.220 0.0100 1.220 0.0100 +3IU C8 N2 SINGLE n 1.447 0.0100 1.447 0.0100 +3IU C11 O3 DOUBLE n 1.234 0.0100 1.234 0.0100 +3IU C11 N2 SINGLE n 1.344 0.0109 1.344 0.0109 +3IU C11 C12 SINGLE n 1.481 0.0112 1.481 0.0112 +3IU C12 N5 SINGLE y 1.356 0.0200 1.356 0.0200 +3IU C12 N3 DOUBLE y 1.325 0.0106 1.325 0.0106 +3IU C13 N5 SINGLE y 1.350 0.0124 1.350 0.0124 +3IU N3 N4 SINGLE y 1.396 0.0100 1.396 0.0100 +3IU C16 C17 DOUBLE y 1.386 0.0131 1.386 0.0131 +3IU C17 C18 SINGLE y 1.376 0.0151 1.376 0.0151 3IU C15 C16 SINGLE y 1.384 0.0100 1.384 0.0100 -3IU C13 N4 DOUBLE y 1.322 0.0175 1.322 0.0175 -3IU C14 C13 SINGLE n 1.496 0.0100 1.496 0.0100 -3IU C18 C19 DOUBLE y 1.374 0.0127 1.374 0.0127 +3IU C13 N4 DOUBLE y 1.321 0.0100 1.321 0.0100 +3IU C14 C13 SINGLE n 1.493 0.0100 1.493 0.0100 +3IU C18 C19 DOUBLE y 1.375 0.0155 1.375 0.0155 3IU C14 C15 SINGLE n 1.515 0.0100 1.515 0.0100 3IU C15 C20 DOUBLE y 1.384 0.0100 1.384 0.0100 -3IU C19 C20 SINGLE y 1.386 0.0100 1.386 0.0100 -3IU C4 H1 SINGLE n 1.082 0.0130 0.942 0.0182 -3IU C14 H2 SINGLE n 1.089 0.0100 0.975 0.0100 -3IU C14 H3 SINGLE n 1.089 0.0100 0.975 0.0100 -3IU C8 H4 SINGLE n 1.089 0.0100 0.996 0.0100 -3IU C9 H5 SINGLE n 1.089 0.0100 0.982 0.0153 -3IU C9 H6 SINGLE n 1.089 0.0100 0.982 0.0153 -3IU C10 H7 SINGLE n 1.089 0.0100 0.970 0.0149 -3IU C10 H8 SINGLE n 1.089 0.0100 0.970 0.0149 -3IU C10 H9 SINGLE n 1.089 0.0100 0.970 0.0149 -3IU N2 H10 SINGLE n 1.016 0.0100 0.873 0.0101 -3IU C1 H12 SINGLE n 1.082 0.0130 0.942 0.0170 -3IU C16 H13 SINGLE n 1.082 0.0130 0.944 0.0174 -3IU C17 H14 SINGLE n 1.082 0.0130 0.944 0.0175 -3IU C18 H15 SINGLE n 1.082 0.0130 0.944 0.0161 -3IU C19 H16 SINGLE n 1.082 0.0130 0.944 0.0175 -3IU C2 H17 SINGLE n 1.082 0.0130 0.942 0.0184 -3IU C20 H18 SINGLE n 1.082 0.0130 0.944 0.0174 -3IU C23 H19 SINGLE n 1.089 0.0100 0.980 0.0200 -3IU C24 H20 SINGLE n 1.089 0.0100 0.981 0.0166 -3IU C24 H21 SINGLE n 1.089 0.0100 0.981 0.0166 -3IU C25 H22 SINGLE n 1.089 0.0100 0.983 0.0138 -3IU C25 H23 SINGLE n 1.089 0.0100 0.983 0.0138 -3IU C26 H24 SINGLE n 1.089 0.0100 0.983 0.0138 -3IU C26 H25 SINGLE n 1.089 0.0100 0.983 0.0138 -3IU C27 H26 SINGLE n 1.089 0.0100 0.981 0.0166 -3IU C27 H27 SINGLE n 1.089 0.0100 0.981 0.0166 -3IU N5 H28 SINGLE n 1.016 0.0100 0.880 0.0200 +3IU C19 C20 SINGLE y 1.386 0.0131 1.386 0.0131 +3IU C4 H1 SINGLE n 1.085 0.0150 0.941 0.0176 +3IU C14 H2 SINGLE n 1.092 0.0100 0.977 0.0100 +3IU C14 H3 SINGLE n 1.092 0.0100 0.977 0.0100 +3IU C8 H4 SINGLE n 1.092 0.0100 0.990 0.0195 +3IU C9 H5 SINGLE n 1.092 0.0100 0.980 0.0161 +3IU C9 H6 SINGLE n 1.092 0.0100 0.980 0.0161 +3IU C10 H7 SINGLE n 1.092 0.0100 0.973 0.0155 +3IU C10 H8 SINGLE n 1.092 0.0100 0.973 0.0155 +3IU C10 H9 SINGLE n 1.092 0.0100 0.973 0.0155 +3IU N2 H10 SINGLE n 1.013 0.0120 0.872 0.0100 +3IU C1 H12 SINGLE n 1.085 0.0150 0.937 0.0106 +3IU C16 H13 SINGLE n 1.085 0.0150 0.944 0.0143 +3IU C17 H14 SINGLE n 1.085 0.0150 0.944 0.0180 +3IU C18 H15 SINGLE n 1.085 0.0150 0.944 0.0170 +3IU C19 H16 SINGLE n 1.085 0.0150 0.944 0.0180 +3IU C2 H17 SINGLE n 1.085 0.0150 0.942 0.0182 +3IU C20 H18 SINGLE n 1.085 0.0150 0.944 0.0143 +3IU C23 H19 SINGLE n 1.092 0.0100 0.993 0.0115 +3IU C24 H20 SINGLE n 1.092 0.0100 0.982 0.0156 +3IU C24 H21 SINGLE n 1.092 0.0100 0.982 0.0156 +3IU C25 H22 SINGLE n 1.092 0.0100 0.984 0.0183 +3IU C25 H23 SINGLE n 1.092 0.0100 0.984 0.0183 +3IU C26 H24 SINGLE n 1.092 0.0100 0.984 0.0183 +3IU C26 H25 SINGLE n 1.092 0.0100 0.984 0.0183 +3IU C27 H26 SINGLE n 1.092 0.0100 0.982 0.0156 +3IU C27 H27 SINGLE n 1.092 0.0100 0.982 0.0156 +3IU N5 H28 SINGLE n 1.013 0.0120 0.875 0.0200 loop_ _chem_comp_angle.comp_id @@ -168,123 +237,123 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3IU C3 C4 C5 119.938 1.50 -3IU C3 C4 H1 120.029 1.50 -3IU C5 C4 H1 120.033 1.50 -3IU C13 C14 C15 113.215 1.50 -3IU C13 C14 H2 108.929 1.50 -3IU C13 C14 H3 108.929 1.50 -3IU C15 C14 H2 109.012 1.50 -3IU C15 C14 H3 109.012 1.50 -3IU H2 C14 H3 107.751 1.50 -3IU C4 C5 C6 120.508 1.59 -3IU C4 C5 N1 119.840 1.50 -3IU C6 C5 N1 119.653 1.50 -3IU C1 C6 C5 119.035 1.50 -3IU C1 C6 O1 124.687 1.60 -3IU C5 C6 O1 116.278 1.50 -3IU O3 C11 N2 121.782 1.50 -3IU O3 C11 C12 121.799 1.50 -3IU N2 C11 C12 116.419 1.69 -3IU N1 C7 C8 116.309 1.50 -3IU N1 C7 O2 122.197 1.50 -3IU C8 C7 O2 121.495 1.62 -3IU C9 C8 C7 111.511 2.91 -3IU C9 C8 N2 111.308 2.28 -3IU C9 C8 H4 109.155 1.50 -3IU C7 C8 N2 111.445 2.83 -3IU C7 C8 H4 108.109 1.50 -3IU N2 C8 H4 108.209 1.50 -3IU O1 C9 C8 107.754 2.90 -3IU O1 C9 H5 110.147 1.50 -3IU O1 C9 H6 110.147 1.50 -3IU C8 C9 H5 109.155 1.50 -3IU C8 C9 H6 109.155 1.50 -3IU H5 C9 H6 108.331 1.50 -3IU N1 C10 H7 109.578 1.50 -3IU N1 C10 H8 109.578 1.50 -3IU N1 C10 H9 109.578 1.50 -3IU H7 C10 H8 109.352 1.56 -3IU H7 C10 H9 109.352 1.56 -3IU H8 C10 H9 109.352 1.56 -3IU C11 C12 N5 126.751 2.91 -3IU C11 C12 N3 124.713 2.35 -3IU N5 C12 N3 108.536 1.88 -3IU N5 C13 N4 108.536 1.88 -3IU N5 C13 C14 124.015 1.56 -3IU N4 C13 C14 127.450 1.63 -3IU C5 N1 C10 117.876 1.50 -3IU C5 N1 C7 123.341 1.50 -3IU C10 N1 C7 118.783 1.64 -3IU C8 N2 C11 121.039 1.61 -3IU C8 N2 H10 119.222 1.91 -3IU C11 N2 H10 119.739 1.50 -3IU C21 C3 C2 120.312 1.50 -3IU C21 C3 C4 120.352 1.50 -3IU C2 C3 C4 119.336 1.50 -3IU C12 N3 N4 107.919 1.50 -3IU C2 C1 C6 119.947 1.50 -3IU C2 C1 H12 120.077 1.50 -3IU C6 C1 H12 119.976 1.50 -3IU C16 C15 C14 120.924 1.50 -3IU C16 C15 C20 118.152 1.50 -3IU C14 C15 C20 120.924 1.50 -3IU C17 C16 C15 120.810 1.50 -3IU C17 C16 H13 119.665 1.50 -3IU C15 C16 H13 119.525 1.50 -3IU C16 C17 C18 120.170 1.50 -3IU C16 C17 H14 119.870 1.50 -3IU C18 C17 H14 119.960 1.50 -3IU C17 C18 C19 119.888 1.50 -3IU C17 C18 H15 120.056 1.50 -3IU C19 C18 H15 120.056 1.50 -3IU C18 C19 C20 120.170 1.50 -3IU C18 C19 H16 119.960 1.50 -3IU C20 C19 H16 119.870 1.50 -3IU C3 C2 C1 121.237 1.50 -3IU C3 C2 H17 119.561 1.50 -3IU C1 C2 H17 119.202 1.50 -3IU C15 C20 C19 120.810 1.50 -3IU C15 C20 H18 119.525 1.50 -3IU C19 C20 H18 119.665 1.50 -3IU C22 C21 C3 177.856 1.50 -3IU C23 C22 C21 176.950 1.93 -3IU C24 C23 C27 110.851 1.50 -3IU C24 C23 C22 109.549 1.94 -3IU C24 C23 H19 108.054 1.50 -3IU C27 C23 C22 109.549 1.94 -3IU C27 C23 H19 108.054 1.50 -3IU C22 C23 H19 107.865 1.50 -3IU C25 C24 C23 111.124 1.57 -3IU C25 C24 H20 109.561 1.50 -3IU C25 C24 H21 109.561 1.50 -3IU C23 C24 H20 109.246 1.50 -3IU C23 C24 H21 109.246 1.50 -3IU H20 C24 H21 108.101 1.50 -3IU C24 C25 O4 111.557 1.50 -3IU C24 C25 H22 109.282 1.50 -3IU C24 C25 H23 109.282 1.50 -3IU O4 C25 H22 109.025 1.50 -3IU O4 C25 H23 109.025 1.50 -3IU H22 C25 H23 108.090 1.50 -3IU O4 C26 C27 111.557 1.50 -3IU O4 C26 H24 109.025 1.50 -3IU O4 C26 H25 109.025 1.50 -3IU C27 C26 H24 109.282 1.50 -3IU C27 C26 H25 109.282 1.50 -3IU H24 C26 H25 108.090 1.50 -3IU C23 C27 C26 111.124 1.57 -3IU C23 C27 H26 109.246 1.50 -3IU C23 C27 H27 109.246 1.50 -3IU C26 C27 H26 109.561 1.50 -3IU C26 C27 H27 109.561 1.50 -3IU H26 C27 H27 108.101 1.50 -3IU N3 N4 C13 107.266 1.50 -3IU C12 N5 C13 107.743 2.04 -3IU C12 N5 H28 125.642 3.00 -3IU C13 N5 H28 126.615 2.25 -3IU C6 O1 C9 117.464 1.77 -3IU C25 O4 C26 110.807 1.50 +3IU C3 C4 C5 119.873 1.50 +3IU C3 C4 H1 120.389 1.50 +3IU C5 C4 H1 119.738 1.50 +3IU C13 C14 C15 113.342 1.82 +3IU C13 C14 H2 108.901 1.50 +3IU C13 C14 H3 108.901 1.50 +3IU C15 C14 H2 108.959 1.50 +3IU C15 C14 H3 108.959 1.50 +3IU H2 C14 H3 107.741 1.50 +3IU C4 C5 C6 120.338 2.95 +3IU C4 C5 N1 119.989 1.50 +3IU C6 C5 N1 119.673 1.50 +3IU C1 C6 C5 119.090 2.05 +3IU C1 C6 O1 124.685 2.28 +3IU C5 C6 O1 116.225 1.50 +3IU O3 C11 N2 122.628 1.90 +3IU O3 C11 C12 121.840 1.50 +3IU N2 C11 C12 115.532 1.50 +3IU N1 C7 C8 116.413 1.50 +3IU N1 C7 O2 122.341 1.50 +3IU C8 C7 O2 121.246 1.97 +3IU C9 C8 C7 111.339 3.00 +3IU C9 C8 N2 111.258 3.00 +3IU C9 C8 H4 109.091 1.59 +3IU C7 C8 N2 111.290 3.00 +3IU C7 C8 H4 108.193 1.61 +3IU N2 C8 H4 108.164 1.50 +3IU O1 C9 C8 103.726 2.97 +3IU O1 C9 H5 109.554 1.50 +3IU O1 C9 H6 109.554 1.50 +3IU C8 C9 H5 110.938 1.50 +3IU C8 C9 H6 110.938 1.50 +3IU H5 C9 H6 108.278 1.50 +3IU N1 C10 H7 109.565 1.50 +3IU N1 C10 H8 109.565 1.50 +3IU N1 C10 H9 109.565 1.50 +3IU H7 C10 H8 109.349 2.63 +3IU H7 C10 H9 109.349 2.63 +3IU H8 C10 H9 109.349 2.63 +3IU C11 C12 N5 125.210 3.00 +3IU C11 C12 N3 125.731 3.00 +3IU N5 C12 N3 109.059 3.00 +3IU N5 C13 N4 108.679 3.00 +3IU N5 C13 C14 124.071 1.51 +3IU N4 C13 C14 127.250 2.40 +3IU C5 N1 C10 118.422 2.24 +3IU C5 N1 C7 124.006 2.69 +3IU C10 N1 C7 117.572 1.50 +3IU C8 N2 C11 121.472 2.17 +3IU C8 N2 H10 119.175 3.00 +3IU C11 N2 H10 119.353 1.96 +3IU C21 C3 C2 120.183 2.07 +3IU C21 C3 C4 120.263 1.67 +3IU C2 C3 C4 119.554 1.50 +3IU C12 N3 N4 106.907 3.00 +3IU C2 C1 C6 119.988 1.50 +3IU C2 C1 H12 120.039 1.50 +3IU C6 C1 H12 119.973 1.50 +3IU C16 C15 C14 120.927 1.50 +3IU C16 C15 C20 118.146 1.50 +3IU C14 C15 C20 120.927 1.50 +3IU C17 C16 C15 120.833 1.50 +3IU C17 C16 H13 119.653 1.50 +3IU C15 C16 H13 119.514 1.50 +3IU C16 C17 C18 120.166 1.50 +3IU C16 C17 H14 119.862 1.50 +3IU C18 C17 H14 119.972 1.50 +3IU C17 C18 C19 119.858 1.50 +3IU C17 C18 H15 120.071 1.50 +3IU C19 C18 H15 120.071 1.50 +3IU C18 C19 C20 120.166 1.50 +3IU C18 C19 H16 119.972 1.50 +3IU C20 C19 H16 119.862 1.50 +3IU C3 C2 C1 121.157 1.50 +3IU C3 C2 H17 119.602 1.50 +3IU C1 C2 H17 119.241 1.50 +3IU C15 C20 C19 120.833 1.50 +3IU C15 C20 H18 119.514 1.50 +3IU C19 C20 H18 119.653 1.50 +3IU C22 C21 C3 180.000 3.00 +3IU C23 C22 C21 180.000 3.00 +3IU C24 C23 C27 110.359 1.50 +3IU C24 C23 C22 111.431 1.52 +3IU C24 C23 H19 109.159 3.00 +3IU C27 C23 C22 111.431 1.52 +3IU C27 C23 H19 109.159 3.00 +3IU C22 C23 H19 107.773 1.50 +3IU C25 C24 C23 111.409 3.00 +3IU C25 C24 H20 109.601 2.36 +3IU C25 C24 H21 109.601 2.36 +3IU C23 C24 H20 108.825 3.00 +3IU C23 C24 H21 108.825 3.00 +3IU H20 C24 H21 108.286 1.50 +3IU C24 C25 O4 111.916 1.50 +3IU C24 C25 H22 109.287 1.50 +3IU C24 C25 H23 109.287 1.50 +3IU O4 C25 H22 109.151 1.50 +3IU O4 C25 H23 109.151 1.50 +3IU H22 C25 H23 108.107 1.50 +3IU O4 C26 C27 111.916 1.50 +3IU O4 C26 H24 109.151 1.50 +3IU O4 C26 H25 109.151 1.50 +3IU C27 C26 H24 109.287 1.50 +3IU C27 C26 H25 109.287 1.50 +3IU H24 C26 H25 108.107 1.50 +3IU C23 C27 C26 111.409 3.00 +3IU C23 C27 H26 108.825 3.00 +3IU C23 C27 H27 108.825 3.00 +3IU C26 C27 H26 109.601 2.36 +3IU C26 C27 H27 109.601 2.36 +3IU H26 C27 H27 108.286 1.50 +3IU N3 N4 C13 107.385 1.50 +3IU C12 N5 C13 107.969 3.00 +3IU C12 N5 H28 126.606 3.00 +3IU C13 N5 H28 125.424 3.00 +3IU C6 O1 C9 117.354 3.00 +3IU C25 O4 C26 110.721 3.00 loop_ _chem_comp_tor.comp_id @@ -296,43 +365,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3IU const_34 C21 C3 C4 C5 180.000 10.0 2 -3IU const_53 C3 C4 C5 N1 180.000 10.0 2 -3IU const_10 C14 C13 N4 N3 180.000 10.0 2 -3IU const_sp2_sp2_7 C14 C13 N5 C12 180.000 5.0 2 -3IU const_37 C1 C2 C3 C21 180.000 10.0 2 -3IU other_tor_2 C22 C21 C3 C2 90.000 10.0 1 -3IU const_11 C12 N3 N4 C13 0.000 10.0 2 -3IU const_40 C6 C1 C2 C3 0.000 10.0 2 -3IU const_14 C14 C15 C16 C17 180.000 10.0 2 -3IU const_60 C14 C15 C20 C19 180.000 10.0 2 -3IU const_16 C15 C16 C17 C18 0.000 10.0 2 -3IU const_20 C16 C17 C18 C19 0.000 10.0 2 -3IU const_24 C17 C18 C19 C20 0.000 10.0 2 -3IU sp2_sp3_20 N5 C13 C14 C15 -90.000 10.0 6 -3IU sp2_sp3_26 C16 C15 C14 C13 -90.000 10.0 6 -3IU const_28 C18 C19 C20 C15 0.000 10.0 2 -3IU other_tor_1 C3 C21 C22 C23 180.000 10.0 1 -3IU sp3_sp3_7 C22 C23 C24 C25 180.000 10.0 3 -3IU sp3_sp3_37 C22 C23 C27 C26 60.000 10.0 3 -3IU sp3_sp3_10 C23 C24 C25 O4 -60.000 10.0 3 -3IU sp3_sp3_19 C24 C25 O4 C26 60.000 10.0 3 -3IU sp3_sp3_25 O4 C26 C27 C23 60.000 10.0 3 -3IU sp3_sp3_22 C27 C26 O4 C25 -60.000 10.0 3 -3IU sp2_sp2_4 C4 C5 N1 C10 0.000 5.0 2 -3IU const_51 N1 C5 C6 O1 0.000 10.0 2 -3IU const_45 C2 C1 C6 O1 180.000 10.0 2 -3IU sp2_sp2_1 C1 C6 O1 C9 180.000 5.0 2 -3IU sp2_sp2_13 O3 C11 N2 C8 0.000 5.0 2 -3IU sp2_sp2_17 O3 C11 C12 N5 0.000 5.0 2 -3IU sp2_sp2_8 C8 C7 N1 C10 0.000 5.0 2 -3IU sp2_sp3_7 N1 C7 C8 C9 0.000 10.0 6 -3IU sp2_sp3_13 C11 N2 C8 C9 0.000 10.0 6 -3IU sp3_sp3_46 C7 C8 C9 O1 180.000 10.0 3 -3IU sp3_sp3_43 C8 C9 O1 C6 180.000 10.0 3 -3IU sp2_sp3_4 C7 N1 C10 H7 180.000 10.0 6 -3IU const_57 C11 C12 N3 N4 180.000 10.0 2 -3IU const_sp2_sp2_3 C11 C12 N5 C13 180.000 5.0 2 +3IU const_0 C21 C3 C4 C5 180.000 0.0 1 +3IU const_1 C3 C4 C5 N1 180.000 0.0 1 +3IU const_2 C14 C13 N4 N3 180.000 0.0 1 +3IU const_3 C14 C13 N5 C12 180.000 0.0 1 +3IU const_4 C1 C2 C3 C21 180.000 0.0 1 +3IU const_5 C12 N3 N4 C13 0.000 0.0 1 +3IU const_6 C6 C1 C2 C3 0.000 0.0 1 +3IU const_7 C14 C15 C16 C17 180.000 0.0 1 +3IU const_8 C14 C15 C20 C19 180.000 0.0 1 +3IU const_9 C15 C16 C17 C18 0.000 0.0 1 +3IU const_10 C16 C17 C18 C19 0.000 0.0 1 +3IU const_11 C17 C18 C19 C20 0.000 0.0 1 +3IU sp2_sp3_1 N5 C13 C14 C15 -90.000 20.0 6 +3IU sp2_sp3_2 C16 C15 C14 C13 -90.000 20.0 6 +3IU const_12 C18 C19 C20 C15 0.000 0.0 1 +3IU sp3_sp3_1 C22 C23 C24 C25 180.000 10.0 3 +3IU sp3_sp3_2 C22 C23 C27 C26 60.000 10.0 3 +3IU sp3_sp3_3 C23 C24 C25 O4 -60.000 10.0 3 +3IU sp3_sp3_4 C24 C25 O4 C26 60.000 10.0 3 +3IU sp3_sp3_5 O4 C26 C27 C23 60.000 10.0 3 +3IU sp3_sp3_6 C27 C26 O4 C25 -60.000 10.0 3 +3IU sp2_sp2_1 C4 C5 N1 C10 0.000 5.0 2 +3IU const_13 N1 C5 C6 O1 0.000 0.0 1 +3IU const_14 C2 C1 C6 O1 180.000 0.0 1 +3IU sp2_sp2_2 C1 C6 O1 C9 180.000 5.0 2 +3IU sp2_sp2_3 O3 C11 N2 C8 0.000 5.0 2 +3IU sp2_sp2_4 O3 C11 C12 N5 0.000 5.0 2 +3IU sp2_sp2_5 C8 C7 N1 C10 0.000 5.0 2 +3IU sp2_sp3_3 N1 C7 C8 C9 0.000 20.0 6 +3IU sp2_sp3_4 C11 N2 C8 C9 0.000 20.0 6 +3IU sp3_sp3_7 C7 C8 C9 O1 180.000 10.0 3 +3IU sp2_sp3_5 C8 C9 O1 C6 180.000 20.0 3 +3IU sp2_sp3_6 C7 N1 C10 H7 180.000 20.0 6 +3IU const_15 C11 C12 N3 N4 180.000 0.0 1 +3IU const_16 C11 C12 N5 C13 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -342,7 +409,7 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -3IU chir_1 C8 N2 C7 C9 positive +3IU chir_1 C8 N2 C7 C9 positive 3IU chir_2 C23 C22 C24 C27 both loop_ @@ -350,26 +417,26 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3IU plan-1 C1 0.020 -3IU plan-1 C2 0.020 +3IU plan-1 C1 0.020 +3IU plan-1 C2 0.020 3IU plan-1 C21 0.020 -3IU plan-1 C3 0.020 -3IU plan-1 C4 0.020 -3IU plan-1 C5 0.020 -3IU plan-1 C6 0.020 -3IU plan-1 H1 0.020 +3IU plan-1 C3 0.020 +3IU plan-1 C4 0.020 +3IU plan-1 C5 0.020 +3IU plan-1 C6 0.020 +3IU plan-1 H1 0.020 3IU plan-1 H12 0.020 3IU plan-1 H17 0.020 -3IU plan-1 N1 0.020 -3IU plan-1 O1 0.020 +3IU plan-1 N1 0.020 +3IU plan-1 O1 0.020 3IU plan-2 C11 0.020 3IU plan-2 C12 0.020 3IU plan-2 C13 0.020 3IU plan-2 C14 0.020 3IU plan-2 H28 0.020 -3IU plan-2 N3 0.020 -3IU plan-2 N4 0.020 -3IU plan-2 N5 0.020 +3IU plan-2 N3 0.020 +3IU plan-2 N4 0.020 +3IU plan-2 N5 0.020 3IU plan-3 C14 0.020 3IU plan-3 C15 0.020 3IU plan-3 C16 0.020 @@ -384,20 +451,49 @@ _chem_comp_plane_atom.dist_esd 3IU plan-3 H18 0.020 3IU plan-4 C11 0.020 3IU plan-4 C12 0.020 -3IU plan-4 N2 0.020 -3IU plan-4 O3 0.020 -3IU plan-5 C7 0.020 -3IU plan-5 C8 0.020 -3IU plan-5 N1 0.020 -3IU plan-5 O2 0.020 +3IU plan-4 N2 0.020 +3IU plan-4 O3 0.020 +3IU plan-5 C7 0.020 +3IU plan-5 C8 0.020 +3IU plan-5 N1 0.020 +3IU plan-5 O2 0.020 3IU plan-6 C10 0.020 -3IU plan-6 C5 0.020 -3IU plan-6 C7 0.020 -3IU plan-6 N1 0.020 +3IU plan-6 C5 0.020 +3IU plan-6 C7 0.020 +3IU plan-6 N1 0.020 3IU plan-7 C11 0.020 -3IU plan-7 C8 0.020 +3IU plan-7 C8 0.020 3IU plan-7 H10 0.020 -3IU plan-7 N2 0.020 +3IU plan-7 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3IU ring-1 C4 YES +3IU ring-1 C5 YES +3IU ring-1 C6 YES +3IU ring-1 C3 YES +3IU ring-1 C1 YES +3IU ring-1 C2 YES +3IU ring-2 C12 YES +3IU ring-2 C13 YES +3IU ring-2 N3 YES +3IU ring-2 N4 YES +3IU ring-2 N5 YES +3IU ring-3 C15 YES +3IU ring-3 C16 YES +3IU ring-3 C17 YES +3IU ring-3 C18 YES +3IU ring-3 C19 YES +3IU ring-3 C20 YES +3IU ring-4 C23 NO +3IU ring-4 C24 NO +3IU ring-4 C25 NO +3IU ring-4 C26 NO +3IU ring-4 C27 NO +3IU ring-4 O4 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -405,19 +501,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3IU InChI InChI 1.03 InChI=1S/C27H27N5O4/c1-32-22-15-20(8-7-18-11-13-35-14-12-18)9-10-23(22)36-17-21(27(32)34)28-26(33)25-29-24(30-31-25)16-19-5-3-2-4-6-19/h2-6,9-10,15,18,21H,11-14,16-17H2,1H3,(H,28,33)(H,29,30,31)/t21-/m0/s1 -3IU InChIKey InChI 1.03 LIXYKOPHOIRESO-NRFANRHFSA-N -3IU SMILES_CANONICAL CACTVS 3.385 CN1C(=O)[C@H](COc2ccc(cc12)C#CC3CCOCC3)NC(=O)c4[nH]c(Cc5ccccc5)nn4 -3IU SMILES CACTVS 3.385 CN1C(=O)[CH](COc2ccc(cc12)C#CC3CCOCC3)NC(=O)c4[nH]c(Cc5ccccc5)nn4 -3IU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CN1c2cc(ccc2OC[C@@H](C1=O)NC(=O)c3[nH]c(nn3)Cc4ccccc4)C#CC5CCOCC5 -3IU SMILES "OpenEye OEToolkits" 2.0.7 CN1c2cc(ccc2OCC(C1=O)NC(=O)c3[nH]c(nn3)Cc4ccccc4)C#CC5CCOCC5 +3IU InChI InChI 1.03 "InChI=1S/C27H27N5O4/c1-32-22-15-20(8-7-18-11-13-35-14-12-18)9-10-23(22)36-17-21(27(32)34)28-26(33)25-29-24(30-31-25)16-19-5-3-2-4-6-19/h2-6,9-10,15,18,21H,11-14,16-17H2,1H3,(H,28,33)(H,29,30,31)/t21-/m0/s1" +3IU InChIKey InChI 1.03 LIXYKOPHOIRESO-NRFANRHFSA-N +3IU SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)[C@H](COc2ccc(cc12)C#CC3CCOCC3)NC(=O)c4[nH]c(Cc5ccccc5)nn4" +3IU SMILES CACTVS 3.385 "CN1C(=O)[CH](COc2ccc(cc12)C#CC3CCOCC3)NC(=O)c4[nH]c(Cc5ccccc5)nn4" +3IU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1c2cc(ccc2OC[C@@H](C1=O)NC(=O)c3[nH]c(nn3)Cc4ccccc4)C#CC5CCOCC5" +3IU SMILES "OpenEye OEToolkits" 2.0.7 "CN1c2cc(ccc2OCC(C1=O)NC(=O)c3[nH]c(nn3)Cc4ccccc4)C#CC5CCOCC5" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3IU acedrg 243 "dictionary generator" -3IU acedrg_database 11 "data source" -3IU rdkit 2017.03.2 "Chemoinformatics tool" -3IU refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3IU acedrg 326 "dictionary generator" +3IU acedrg_database 12 "data source" +3IU rdkit 2023.03.3 "Chemoinformatics tool" +3IU servalcat 0.4.120 'optimization tool' diff --git a/3/3JB.cif b/3/3JB.cif index 90c66e521..5c910536b 100644 --- a/3/3JB.cif +++ b/3/3JB.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,125 +7,178 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3JB 3JB 3-{4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile NON-POLYMER 46 29 . -# +3JB 3JB "3-{4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile" NON-POLYMER 46 29 . + data_comp_3JB -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3JB N3 N NR5 0 -2.538 27.094 15.914 -3JB C4 C CH2 0 -1.695 22.134 17.862 -3JB N2 N NT 0 -2.488 22.450 16.671 -3JB C7 C CR16 0 -0.118 23.363 14.638 -3JB C6 C CR15 0 -1.283 26.622 15.598 -3JB C9 C CR16 0 2.159 22.742 15.088 -3JB C8 C CR16 0 0.975 22.543 14.407 -3JB N5 N NRD5 0 -3.303 18.061 15.997 -3JB C16 C CR5 0 -2.626 18.927 15.259 -3JB C02 C CR6 0 -3.157 23.661 16.659 -3JB N N NRD6 0 -4.438 23.704 17.068 -3JB C04 C CR16 0 -5.082 24.887 17.075 -3JB N1 N NRD6 0 -4.589 26.079 16.725 -3JB C2 C CH2 0 -3.074 21.278 16.001 -3JB C03 C CH1 0 -2.024 20.195 15.772 -3JB O O O2 0 -1.326 19.898 16.989 -3JB C05 C CH2 0 -0.690 21.058 17.540 -3JB C1 C CR56 0 -3.304 26.044 16.327 -3JB C3 C CR56 0 -2.517 24.867 16.273 -3JB C5 C CR5 0 -1.210 25.268 15.802 -3JB C01 C CR6 0 -0.044 24.399 15.566 -3JB C10 C CR6 0 2.253 23.775 16.015 -3JB C06 C CR16 0 1.153 24.602 16.252 -3JB C11 C CSP 0 3.487 23.992 16.732 -3JB N02 N NSP 0 4.489 24.160 17.268 -3JB N4 N NRD5 0 -2.544 18.514 14.040 -3JB O1 O O2 0 -3.233 17.280 13.982 -3JB C14 C CR5 0 -3.662 17.086 15.227 -3JB C C CH3 0 -4.436 15.864 15.530 -3JB H1 H H 0 -2.796 27.913 15.861 -3JB H2 H H 0 -1.226 22.941 18.174 -3JB H3 H H 0 -2.290 21.828 18.582 -3JB H4 H H 0 -0.921 23.216 14.168 -3JB H5 H H 0 -0.583 27.154 15.290 -3JB H6 H H 0 2.896 22.180 14.924 -3JB H7 H H 0 0.908 21.842 13.777 -3JB H8 H H 0 -5.983 24.876 17.360 -3JB H9 H H 0 -3.452 21.549 15.138 -3JB H10 H H 0 -3.799 20.916 16.552 -3JB H11 H H 0 -1.373 20.521 15.102 -3JB H12 H H 0 -0.212 20.806 18.357 -3JB H13 H H 0 -0.037 21.405 16.898 -3JB H14 H H 0 1.218 25.294 16.873 -3JB H15 H H 0 -4.244 15.574 16.430 -3JB H16 H H 0 -4.193 15.165 14.910 -3JB H17 H H 0 -5.379 16.050 15.448 +3JB N3 N1 N NH1 0 -2.613 27.046 15.960 +3JB C4 C1 C CH2 0 -1.599 22.124 17.821 +3JB N2 N2 N NH0 0 -2.642 22.332 16.798 +3JB C7 C2 C CR16 0 -0.083 23.314 14.888 +3JB C6 C3 C CR15 0 -1.350 26.588 15.682 +3JB C9 C4 C CR16 0 2.293 23.014 15.058 +3JB C8 C5 C CR16 0 1.062 22.597 14.590 +3JB N5 N3 N N20 0 -3.332 17.928 15.962 +3JB C16 C6 C CR5 0 -2.772 18.871 15.235 +3JB C02 C7 C CR6 0 -3.221 23.600 16.728 +3JB N N4 N N20 0 -4.539 23.684 16.983 +3JB C04 C8 C CR16 0 -5.184 24.859 16.973 +3JB N1 N5 N N20 0 -4.677 26.045 16.669 +3JB C2 C9 C CH2 0 -3.260 21.177 16.148 +3JB C03 C10 C CH1 0 -2.204 20.144 15.785 +3JB O O1 O O2 0 -1.438 19.815 16.953 +3JB C05 C11 C CH2 0 -0.723 20.921 17.534 +3JB C1 C12 C CR56 0 -3.380 25.987 16.340 +3JB C3 C13 C CR56 0 -2.578 24.806 16.317 +3JB C5 C14 C CR5 0 -1.244 25.246 15.945 +3JB C01 C15 C CR6 0 -0.016 24.492 15.625 +3JB C10 C16 C CR6 0 2.377 24.174 15.821 +3JB C06 C17 C CR16 0 1.225 24.898 16.109 +3JB C11 C18 C CSP 0 3.656 24.625 16.316 +3JB N02 N6 N NSP 0 4.668 24.981 16.709 +3JB N4 N7 N N20 0 -2.754 18.562 13.979 +3JB O1 O2 O O 0 -3.374 17.290 13.892 +3JB C14 C19 C CR5 0 -3.694 16.983 15.157 +3JB C C20 C CH3 0 -4.368 15.695 15.430 +3JB H1 H1 H H 0 -2.884 27.865 15.887 +3JB H2 H2 H H 0 -2.030 22.005 18.696 +3JB H3 H3 H H 0 -1.033 22.925 17.876 +3JB H4 H4 H H 0 -0.915 23.023 14.555 +3JB H5 H5 H H 0 -0.643 27.131 15.394 +3JB H6 H6 H H 0 3.068 22.515 14.859 +3JB H7 H7 H H 0 0.998 21.806 14.072 +3JB H8 H8 H H 0 -6.102 24.842 17.200 +3JB H9 H9 H H 0 -3.914 20.774 16.750 +3JB H10 H10 H H 0 -3.723 21.464 15.339 +3JB H11 H11 H H 0 -1.602 20.529 15.099 +3JB H12 H12 H H 0 0.005 21.187 16.935 +3JB H13 H13 H H 0 -0.318 20.622 18.375 +3JB H14 H14 H H 0 1.278 25.681 16.620 +3JB H15 H15 H H 0 -4.167 15.409 16.335 +3JB H16 H16 H H 0 -4.054 15.026 14.803 +3JB H17 H17 H H 0 -5.327 15.804 15.332 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3JB N3 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){3|C<3>} +3JB C4 C[6](N[6]C[6a]C[6])(C[6]O[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,2|H<1>} +3JB N2 N[6](C[6a]C[5a,6a]N[6a])(C[6]C[6]HH)2{1|O<2>,3|H<1>,4|C<3>} +3JB C7 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +3JB C6 C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>} +3JB C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +3JB C8 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|C<3>} +3JB N5 N[5a](C[5a]N[5a]C[6])(C[5a]O[5a]C){1|C<4>,1|H<1>,1|O<2>} +3JB C16 C[5a](C[6]C[6]O[6]H)(N[5a]C[5a])(N[5a]O[5a]){1|N<3>,2|C<4>,2|H<1>} +3JB C02 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(N[6]C[6]2){1|N<2>,1|N<3>,2|C<3>,2|C<4>,5|H<1>} +3JB N N[6a](C[6a]C[5a,6a]N[6])(C[6a]N[6a]H){2|C<3>,2|C<4>} +3JB C04 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +3JB N1 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|H<1>,3|C<3>} +3JB C2 C[6](C[6]C[5a]O[6]H)(N[6]C[6a]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>,3|N<2>} +3JB C03 C[6](C[5a]N[5a]2)(C[6]N[6]HH)(O[6]C[6])(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>} +3JB O O[6](C[6]C[5a]C[6]H)(C[6]C[6]HH){1|N<3>,2|N<2>,4|H<1>} +3JB C05 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<4>,1|H<1>,2|C<3>} +3JB C1 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<3>,1|N<2>,1|N<3>,2|H<1>} +3JB C3 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C[6a])(C[6a]N[6a]N[6]){2|C<4>,2|H<1>,3|C<3>} +3JB C5 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|N<3>,2|C<3>,2|N<2>,3|H<1>} +3JB C01 C[6a](C[5a]C[5a,6a]C[5a])(C[6a]C[6a]H)2{1|C<2>,1|N<3>,2|H<1>,3|C<3>} +3JB C10 C[6a](C[6a]C[6a]H)2(CN){1|H<1>,2|C<3>} +3JB C06 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +3JB C11 C(C[6a]C[6a]2)(N) +3JB N02 N(CC[6a]) +3JB N4 N[5a](C[5a]N[5a]C[6])(O[5a]C[5a]){1|H<1>,1|O<2>,2|C<4>} +3JB O1 O[5a](C[5a]N[5a]C)(N[5a]C[5a]){1|C<4>} +3JB C14 C[5a](N[5a]C[5a])(O[5a]N[5a])(CH3){1|C<4>} +3JB C C(C[5a]N[5a]O[5a])(H)3 +3JB H1 H(N[5a]C[5a,6a]C[5a]) +3JB H2 H(C[6]C[6]N[6]H) +3JB H3 H(C[6]C[6]N[6]H) +3JB H4 H(C[6a]C[6a]2) +3JB H5 H(C[5a]C[5a]N[5a]) +3JB H6 H(C[6a]C[6a]2) +3JB H7 H(C[6a]C[6a]2) +3JB H8 H(C[6a]N[6a]2) +3JB H9 H(C[6]C[6]N[6]H) +3JB H10 H(C[6]C[6]N[6]H) +3JB H11 H(C[6]C[5a]C[6]O[6]) +3JB H12 H(C[6]C[6]O[6]H) +3JB H13 H(C[6]C[6]O[6]H) +3JB H14 H(C[6a]C[6a]2) +3JB H15 H(CC[5a]HH) +3JB H16 H(CC[5a]HH) +3JB H17 H(CC[5a]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3JB C04 N1 SINGLE y 1.330 0.0100 1.330 0.0100 -3JB N C04 DOUBLE y 1.341 0.0100 1.341 0.0100 -3JB N1 C1 DOUBLE y 1.342 0.0100 1.342 0.0100 -3JB C02 N SINGLE y 1.339 0.0118 1.339 0.0118 -3JB N3 C1 SINGLE y 1.363 0.0100 1.363 0.0100 -3JB C1 C3 SINGLE y 1.416 0.0100 1.416 0.0100 -3JB N4 O1 SINGLE y 1.418 0.0122 1.418 0.0122 -3JB O1 C14 SINGLE y 1.334 0.0100 1.334 0.0100 -3JB C16 N4 DOUBLE y 1.287 0.0105 1.287 0.0105 -3JB N3 C6 SINGLE y 1.376 0.0100 1.376 0.0100 -3JB C02 C3 DOUBLE y 1.413 0.0168 1.413 0.0168 -3JB N2 C02 SINGLE n 1.377 0.0197 1.377 0.0197 -3JB C2 C03 SINGLE n 1.520 0.0115 1.520 0.0115 -3JB N2 C2 SINGLE n 1.468 0.0100 1.468 0.0100 -3JB C3 C5 SINGLE y 1.446 0.0100 1.446 0.0100 -3JB C14 C SINGLE n 1.478 0.0100 1.478 0.0100 -3JB N5 C14 DOUBLE y 1.294 0.0100 1.294 0.0100 -3JB C16 C03 SINGLE n 1.494 0.0100 1.494 0.0100 -3JB N5 C16 SINGLE y 1.308 0.0200 1.308 0.0200 -3JB C6 C5 DOUBLE y 1.371 0.0100 1.371 0.0100 -3JB C03 O SINGLE n 1.431 0.0113 1.431 0.0113 -3JB C4 N2 SINGLE n 1.463 0.0100 1.463 0.0100 -3JB C5 C01 SINGLE n 1.474 0.0100 1.474 0.0100 -3JB C7 C8 DOUBLE y 1.383 0.0100 1.383 0.0100 -3JB C7 C01 SINGLE y 1.391 0.0100 1.391 0.0100 -3JB C9 C8 SINGLE y 1.377 0.0100 1.377 0.0100 -3JB C01 C06 DOUBLE y 1.391 0.0100 1.391 0.0100 -3JB O C05 SINGLE n 1.432 0.0100 1.432 0.0100 -3JB C4 C05 SINGLE n 1.507 0.0104 1.507 0.0104 -3JB C9 C10 DOUBLE y 1.386 0.0100 1.386 0.0100 -3JB C10 C06 SINGLE y 1.392 0.0100 1.392 0.0100 -3JB C10 C11 SINGLE n 1.443 0.0100 1.443 0.0100 -3JB C11 N02 TRIPLE n 1.149 0.0200 1.149 0.0200 -3JB N3 H1 SINGLE n 1.016 0.0100 0.860 0.0100 -3JB C4 H2 SINGLE n 1.089 0.0100 0.983 0.0140 -3JB C4 H3 SINGLE n 1.089 0.0100 0.983 0.0140 -3JB C7 H4 SINGLE n 1.082 0.0130 0.942 0.0125 -3JB C6 H5 SINGLE n 1.082 0.0130 0.932 0.0100 -3JB C9 H6 SINGLE n 1.082 0.0130 0.941 0.0168 -3JB C8 H7 SINGLE n 1.082 0.0130 0.945 0.0124 -3JB C04 H8 SINGLE n 1.082 0.0130 0.945 0.0200 -3JB C2 H9 SINGLE n 1.089 0.0100 0.980 0.0153 -3JB C2 H10 SINGLE n 1.089 0.0100 0.980 0.0153 -3JB C03 H11 SINGLE n 1.089 0.0100 0.990 0.0199 -3JB C05 H12 SINGLE n 1.089 0.0100 0.979 0.0146 -3JB C05 H13 SINGLE n 1.089 0.0100 0.979 0.0146 -3JB C06 H14 SINGLE n 1.082 0.0130 0.932 0.0100 -3JB C H15 SINGLE n 1.089 0.0100 0.965 0.0176 -3JB C H16 SINGLE n 1.089 0.0100 0.965 0.0176 -3JB C H17 SINGLE n 1.089 0.0100 0.965 0.0176 +3JB C04 N1 SINGLE y 1.326 0.0100 1.326 0.0100 +3JB N C04 DOUBLE y 1.341 0.0100 1.341 0.0100 +3JB N1 C1 DOUBLE y 1.340 0.0100 1.340 0.0100 +3JB C02 N SINGLE y 1.341 0.0127 1.341 0.0127 +3JB N3 C1 SINGLE y 1.363 0.0100 1.363 0.0100 +3JB C1 C3 SINGLE y 1.422 0.0200 1.422 0.0200 +3JB N4 O1 SINGLE y 1.419 0.0100 1.419 0.0100 +3JB O1 C14 SINGLE y 1.344 0.0100 1.344 0.0100 +3JB C16 N4 DOUBLE y 1.290 0.0100 1.290 0.0100 +3JB N3 C6 SINGLE y 1.374 0.0100 1.374 0.0100 +3JB C02 C3 DOUBLE y 1.421 0.0100 1.421 0.0100 +3JB N2 C02 SINGLE n 1.368 0.0200 1.368 0.0200 +3JB C2 C03 SINGLE n 1.518 0.0117 1.518 0.0117 +3JB N2 C2 SINGLE n 1.455 0.0100 1.455 0.0100 +3JB C3 C5 SINGLE y 1.446 0.0116 1.446 0.0116 +3JB C14 C SINGLE n 1.479 0.0100 1.479 0.0100 +3JB N5 C14 DOUBLE y 1.294 0.0100 1.294 0.0100 +3JB C16 C03 SINGLE n 1.498 0.0116 1.498 0.0116 +3JB N5 C16 SINGLE y 1.304 0.0200 1.304 0.0200 +3JB C6 C5 DOUBLE y 1.371 0.0100 1.371 0.0100 +3JB C03 O SINGLE n 1.424 0.0136 1.424 0.0136 +3JB C4 N2 SINGLE n 1.464 0.0100 1.464 0.0100 +3JB C5 C01 SINGLE n 1.474 0.0100 1.474 0.0100 +3JB C7 C8 DOUBLE y 1.384 0.0100 1.384 0.0100 +3JB C7 C01 SINGLE y 1.392 0.0100 1.392 0.0100 +3JB C9 C8 SINGLE y 1.382 0.0121 1.382 0.0121 +3JB C01 C06 DOUBLE y 1.392 0.0104 1.392 0.0104 +3JB O C05 SINGLE n 1.433 0.0100 1.433 0.0100 +3JB C4 C05 SINGLE n 1.507 0.0115 1.507 0.0115 +3JB C9 C10 DOUBLE y 1.390 0.0127 1.390 0.0127 +3JB C10 C06 SINGLE y 1.390 0.0100 1.390 0.0100 +3JB C10 C11 SINGLE n 1.443 0.0100 1.443 0.0100 +3JB C11 N02 TRIPLE n 1.143 0.0104 1.143 0.0104 +3JB N3 H1 SINGLE n 1.013 0.0120 0.865 0.0152 +3JB C4 H2 SINGLE n 1.092 0.0100 0.982 0.0129 +3JB C4 H3 SINGLE n 1.092 0.0100 0.982 0.0129 +3JB C7 H4 SINGLE n 1.085 0.0150 0.942 0.0135 +3JB C6 H5 SINGLE n 1.085 0.0150 0.937 0.0110 +3JB C9 H6 SINGLE n 1.085 0.0150 0.943 0.0163 +3JB C8 H7 SINGLE n 1.085 0.0150 0.948 0.0134 +3JB C04 H8 SINGLE n 1.085 0.0150 0.946 0.0200 +3JB C2 H9 SINGLE n 1.092 0.0100 0.976 0.0179 +3JB C2 H10 SINGLE n 1.092 0.0100 0.976 0.0179 +3JB C03 H11 SINGLE n 1.092 0.0100 0.989 0.0152 +3JB C05 H12 SINGLE n 1.092 0.0100 0.980 0.0165 +3JB C05 H13 SINGLE n 1.092 0.0100 0.980 0.0165 +3JB C06 H14 SINGLE n 1.085 0.0150 0.937 0.0100 +3JB C H15 SINGLE n 1.092 0.0100 0.970 0.0138 +3JB C H16 SINGLE n 1.092 0.0100 0.970 0.0138 +3JB C H17 SINGLE n 1.092 0.0100 0.970 0.0138 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -134,91 +186,92 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3JB C1 N3 C6 108.210 1.50 -3JB C1 N3 H1 125.777 1.50 -3JB C6 N3 H1 126.012 1.50 -3JB N2 C4 C05 109.606 1.50 -3JB N2 C4 H2 109.603 1.50 -3JB N2 C4 H3 109.603 1.50 -3JB C05 C4 H2 109.720 1.50 -3JB C05 C4 H3 109.720 1.50 -3JB H2 C4 H3 108.247 1.50 -3JB C02 N2 C2 117.675 2.84 -3JB C02 N2 C4 119.523 2.44 -3JB C2 N2 C4 111.782 3.00 -3JB C8 C7 C01 121.048 1.50 -3JB C8 C7 H4 119.605 1.50 -3JB C01 C7 H4 119.347 1.50 -3JB N3 C6 C5 110.542 1.50 -3JB N3 C6 H5 124.444 1.50 -3JB C5 C6 H5 125.014 1.86 -3JB C8 C9 C10 119.329 1.50 -3JB C8 C9 H6 120.095 1.50 -3JB C10 C9 H6 120.575 1.50 -3JB C7 C8 C9 120.748 1.50 -3JB C7 C8 H7 119.571 1.50 -3JB C9 C8 H7 119.681 1.50 -3JB C14 N5 C16 106.502 1.65 -3JB N4 C16 C03 125.402 3.00 -3JB N4 C16 N5 109.197 1.52 -3JB C03 C16 N5 125.402 3.00 -3JB N C02 C3 119.565 1.64 -3JB N C02 N2 118.767 1.50 -3JB C3 C02 N2 121.668 3.00 -3JB C04 N C02 118.441 1.50 -3JB N1 C04 N 126.589 1.50 -3JB N1 C04 H8 116.481 1.50 -3JB N C04 H8 116.930 1.50 -3JB C04 N1 C1 113.014 1.50 -3JB C03 C2 N2 110.258 1.51 -3JB C03 C2 H9 109.312 1.50 -3JB C03 C2 H10 109.312 1.50 -3JB N2 C2 H9 109.397 1.50 -3JB N2 C2 H10 109.397 1.50 -3JB H9 C2 H10 108.200 1.50 -3JB C2 C03 C16 111.427 1.75 -3JB C2 C03 O 109.983 1.50 -3JB C2 C03 H11 108.511 1.50 -3JB C16 C03 O 108.467 1.60 -3JB C16 C03 H11 107.961 1.50 -3JB O C03 H11 108.552 1.50 -3JB C03 O C05 111.312 1.50 -3JB O C05 C4 111.610 1.50 -3JB O C05 H12 109.216 1.50 -3JB O C05 H13 109.216 1.50 -3JB C4 C05 H12 109.316 1.50 -3JB C4 C05 H13 109.316 1.50 -3JB H12 C05 H13 108.175 1.50 -3JB N1 C1 N3 127.031 1.65 -3JB N1 C1 C3 124.798 1.50 -3JB N3 C1 C3 108.171 1.50 -3JB C1 C3 C02 117.593 1.50 -3JB C1 C3 C5 106.754 1.50 -3JB C02 C3 C5 135.653 2.28 -3JB C3 C5 C6 106.322 1.50 -3JB C3 C5 C01 126.865 2.23 -3JB C6 C5 C01 126.813 1.76 -3JB C5 C01 C7 120.483 1.50 -3JB C5 C01 C06 120.454 1.50 -3JB C7 C01 C06 119.063 1.50 -3JB C9 C10 C06 119.507 1.50 -3JB C9 C10 C11 120.322 1.50 -3JB C06 C10 C11 120.171 1.50 -3JB C01 C06 C10 120.305 1.50 -3JB C01 C06 H14 119.764 1.50 -3JB C10 C06 H14 119.931 1.50 -3JB C10 C11 N02 177.968 1.50 -3JB O1 N4 C16 106.647 1.50 -3JB N4 O1 C14 105.936 1.50 -3JB O1 C14 C 118.378 1.50 -3JB O1 C14 N5 111.718 1.50 -3JB C C14 N5 129.904 1.50 -3JB C14 C H15 109.479 1.50 -3JB C14 C H16 109.479 1.50 -3JB C14 C H17 109.479 1.50 -3JB H15 C H16 109.215 1.50 -3JB H15 C H17 109.215 1.50 -3JB H16 C H17 109.215 1.50 +3JB C1 N3 C6 108.224 1.50 +3JB C1 N3 H1 125.736 1.50 +3JB C6 N3 H1 126.040 1.50 +3JB N2 C4 C05 109.575 1.50 +3JB N2 C4 H2 109.612 1.50 +3JB N2 C4 H3 109.612 1.50 +3JB C05 C4 H2 109.739 1.50 +3JB C05 C4 H3 109.739 1.50 +3JB H2 C4 H3 108.263 1.50 +3JB C02 N2 C2 120.599 3.00 +3JB C02 N2 C4 122.912 3.00 +3JB C2 N2 C4 116.490 3.00 +3JB C8 C7 C01 120.919 1.50 +3JB C8 C7 H4 119.653 1.50 +3JB C01 C7 H4 119.428 1.50 +3JB N3 C6 C5 110.578 1.50 +3JB N3 C6 H5 124.464 1.50 +3JB C5 C6 H5 124.958 2.65 +3JB C8 C9 C10 119.126 1.50 +3JB C8 C9 H6 120.223 1.50 +3JB C10 C9 H6 120.652 1.50 +3JB C7 C8 C9 120.548 1.50 +3JB C7 C8 H7 119.683 1.50 +3JB C9 C8 H7 119.770 1.50 +3JB C14 N5 C16 106.789 3.00 +3JB N4 C16 C03 124.657 3.00 +3JB N4 C16 N5 110.687 1.50 +3JB C03 C16 N5 124.657 3.00 +3JB N C02 C3 119.751 3.00 +3JB N C02 N2 118.194 1.50 +3JB C3 C02 N2 122.055 3.00 +3JB C04 N C02 118.532 2.41 +3JB N1 C04 N 126.582 1.50 +3JB N1 C04 H8 116.491 1.50 +3JB N C04 H8 116.927 1.50 +3JB C04 N1 C1 112.358 1.50 +3JB C03 C2 N2 110.123 2.57 +3JB C03 C2 H9 109.272 1.50 +3JB C03 C2 H10 109.272 1.50 +3JB N2 C2 H9 109.502 1.50 +3JB N2 C2 H10 109.502 1.50 +3JB H9 C2 H10 108.223 1.50 +3JB C2 C03 C16 111.368 3.00 +3JB C2 C03 O 109.830 1.50 +3JB C2 C03 H11 108.643 1.50 +3JB C16 C03 O 108.025 2.86 +3JB C16 C03 H11 107.960 1.50 +3JB O C03 H11 108.502 1.50 +3JB C03 O C05 111.642 1.50 +3JB O C05 C4 111.615 1.50 +3JB O C05 H12 109.211 1.50 +3JB O C05 H13 109.211 1.50 +3JB C4 C05 H12 109.304 1.50 +3JB C4 C05 H13 109.304 1.50 +3JB H12 C05 H13 108.237 1.54 +3JB N1 C1 N3 126.828 2.60 +3JB N1 C1 C3 124.983 1.50 +3JB N3 C1 C3 108.189 1.50 +3JB C1 C3 C02 117.793 1.75 +3JB C1 C3 C5 106.676 1.50 +3JB C02 C3 C5 135.531 3.00 +3JB C3 C5 C6 106.333 1.50 +3JB C3 C5 C01 126.866 3.00 +3JB C6 C5 C01 126.801 2.80 +3JB C5 C01 C7 120.588 1.50 +3JB C5 C01 C06 120.459 1.50 +3JB C7 C01 C06 118.954 1.50 +3JB C9 C10 C06 119.457 1.50 +3JB C9 C10 C11 120.344 1.50 +3JB C06 C10 C11 120.199 1.50 +3JB C01 C06 C10 120.997 1.50 +3JB C01 C06 H14 118.921 1.50 +3JB C10 C06 H14 120.083 1.50 +3JB C10 C11 N02 180.000 3.00 +3JB O1 N4 C16 104.918 1.50 +3JB N4 O1 C14 105.970 1.50 +3JB O1 C14 C 118.325 1.50 +3JB O1 C14 N5 111.636 1.50 +3JB C C14 N5 130.038 1.50 +3JB C14 C H15 109.469 1.50 +3JB C14 C H16 109.469 1.50 +3JB C14 C H17 109.469 1.50 +3JB H15 C H16 109.359 1.50 +3JB H15 C H17 109.359 1.50 +3JB H16 C H17 109.359 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -229,38 +282,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3JB const_42 N1 C1 N3 C6 180.000 10.0 2 -3JB const_52 C5 C6 N3 C1 0.000 10.0 2 -3JB const_23 N1 C04 N C02 0.000 10.0 2 -3JB const_25 N C04 N1 C1 0.000 10.0 2 -3JB const_28 N3 C1 N1 C04 180.000 10.0 2 -3JB sp3_sp3_4 C16 C03 C2 N2 -60.000 10.0 3 -3JB sp3_sp3_10 C2 C03 O C05 -60.000 10.0 3 -3JB sp3_sp3_13 C4 C05 O C03 60.000 10.0 3 -3JB const_29 N1 C1 C3 C02 0.000 10.0 2 -3JB const_44 C1 C3 C5 C6 0.000 10.0 2 -3JB sp2_sp2_5 C7 C01 C5 C3 180.000 5.0 2 -3JB sp3_sp3_16 O C05 C4 N2 180.000 10.0 3 -3JB sp2_sp3_4 C02 N2 C4 C05 180.000 10.0 6 -3JB const_19 C5 C01 C06 C10 180.000 10.0 2 -3JB const_14 C01 C06 C10 C11 180.000 10.0 2 -3JB other_tor_1 N02 C11 C10 C9 90.000 10.0 1 -3JB const_37 C16 N4 O1 C14 0.000 10.0 2 -3JB const_36 C C14 O1 N4 180.000 10.0 2 -3JB sp2_sp3_13 O1 C14 C H15 150.000 10.0 6 -3JB sp2_sp3_10 C02 N2 C2 C03 180.000 10.0 6 -3JB sp2_sp2_3 N C02 N2 C2 0.000 5.0 2 -3JB const_64 C5 C01 C7 C8 180.000 10.0 2 -3JB const_sp2_sp2_1 C01 C7 C8 C9 0.000 5.0 2 -3JB const_48 C3 C5 C6 N3 0.000 10.0 2 -3JB const_11 C11 C10 C9 C8 180.000 10.0 2 -3JB const_sp2_sp2_5 C7 C8 C9 C10 0.000 5.0 2 -3JB const_34 C C14 N5 C16 180.000 10.0 2 -3JB const_60 N4 C16 N5 C14 0.000 10.0 2 -3JB sp2_sp3_19 N4 C16 C03 C2 150.000 10.0 6 -3JB const_39 C03 C16 N4 O1 180.000 10.0 2 -3JB const_21 C3 C02 N C04 0.000 10.0 2 -3JB const_56 N C02 C3 C1 0.000 10.0 2 +3JB const_0 N1 C1 N3 C6 180.000 0.0 1 +3JB const_1 C5 C6 N3 C1 0.000 0.0 1 +3JB const_2 N1 C04 N C02 0.000 0.0 1 +3JB const_3 N C04 N1 C1 0.000 0.0 1 +3JB const_4 N3 C1 N1 C04 180.000 0.0 1 +3JB sp3_sp3_1 C16 C03 C2 N2 -60.000 10.0 3 +3JB sp3_sp3_2 C2 C03 O C05 -60.000 10.0 3 +3JB sp3_sp3_3 C4 C05 O C03 60.000 10.0 3 +3JB const_5 N1 C1 C3 C02 0.000 0.0 1 +3JB const_6 C1 C3 C5 C6 0.000 0.0 1 +3JB sp2_sp2_1 C7 C01 C5 C3 180.000 5.0 2 +3JB sp3_sp3_4 O C05 C4 N2 180.000 10.0 3 +3JB sp2_sp3_1 C02 N2 C4 C05 180.000 20.0 6 +3JB const_7 C5 C01 C06 C10 180.000 0.0 1 +3JB const_8 C01 C06 C10 C11 180.000 0.0 1 +3JB const_9 C16 N4 O1 C14 0.000 0.0 1 +3JB const_10 C C14 O1 N4 180.000 0.0 1 +3JB sp2_sp3_2 O1 C14 C H15 150.000 20.0 6 +3JB sp2_sp3_3 C02 N2 C2 C03 180.000 20.0 6 +3JB sp2_sp2_2 N C02 N2 C2 0.000 5.0 2 +3JB const_11 C5 C01 C7 C8 180.000 0.0 1 +3JB const_12 C01 C7 C8 C9 0.000 0.0 1 +3JB const_13 C3 C5 C6 N3 0.000 0.0 1 +3JB const_14 C11 C10 C9 C8 180.000 0.0 1 +3JB const_15 C7 C8 C9 C10 0.000 0.0 1 +3JB const_16 C C14 N5 C16 180.000 0.0 1 +3JB const_17 N4 C16 N5 C14 0.000 0.0 1 +3JB sp2_sp3_4 N4 C16 C03 C2 150.000 20.0 6 +3JB const_18 C03 C16 N4 O1 180.000 0.0 1 +3JB const_19 C3 C02 N C04 0.000 0.0 1 +3JB const_20 N C02 C3 C1 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -269,64 +322,111 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -3JB chir_1 C03 O C16 C2 negative +3JB chir_1 C03 O C16 C2 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3JB plan-1 C01 0.020 -3JB plan-1 C02 0.020 -3JB plan-1 C04 0.020 -3JB plan-1 C1 0.020 -3JB plan-1 C3 0.020 -3JB plan-1 C5 0.020 -3JB plan-1 C6 0.020 -3JB plan-1 H1 0.020 -3JB plan-1 H5 0.020 -3JB plan-1 H8 0.020 -3JB plan-1 N 0.020 -3JB plan-1 N1 0.020 -3JB plan-1 N2 0.020 -3JB plan-1 N3 0.020 -3JB plan-2 C01 0.020 -3JB plan-2 C06 0.020 -3JB plan-2 C10 0.020 -3JB plan-2 C11 0.020 -3JB plan-2 C5 0.020 -3JB plan-2 C7 0.020 -3JB plan-2 C8 0.020 -3JB plan-2 C9 0.020 -3JB plan-2 H14 0.020 -3JB plan-2 H4 0.020 -3JB plan-2 H6 0.020 -3JB plan-2 H7 0.020 -3JB plan-3 C 0.020 -3JB plan-3 C03 0.020 -3JB plan-3 C14 0.020 -3JB plan-3 C16 0.020 -3JB plan-3 N4 0.020 -3JB plan-3 N5 0.020 -3JB plan-3 O1 0.020 +3JB plan-1 C01 0.020 +3JB plan-1 C02 0.020 +3JB plan-1 C1 0.020 +3JB plan-1 C3 0.020 +3JB plan-1 C5 0.020 +3JB plan-1 C6 0.020 +3JB plan-1 H1 0.020 +3JB plan-1 H5 0.020 +3JB plan-1 N1 0.020 +3JB plan-1 N3 0.020 +3JB plan-2 C02 0.020 +3JB plan-2 C04 0.020 +3JB plan-2 C1 0.020 +3JB plan-2 C3 0.020 +3JB plan-2 C5 0.020 +3JB plan-2 H8 0.020 +3JB plan-2 N 0.020 +3JB plan-2 N1 0.020 +3JB plan-2 N2 0.020 +3JB plan-2 N3 0.020 +3JB plan-3 C01 0.020 +3JB plan-3 C06 0.020 +3JB plan-3 C10 0.020 +3JB plan-3 C11 0.020 +3JB plan-3 C5 0.020 +3JB plan-3 C7 0.020 +3JB plan-3 C8 0.020 +3JB plan-3 C9 0.020 +3JB plan-3 H14 0.020 +3JB plan-3 H4 0.020 +3JB plan-3 H6 0.020 +3JB plan-3 H7 0.020 +3JB plan-4 C 0.020 +3JB plan-4 C03 0.020 +3JB plan-4 C14 0.020 +3JB plan-4 C16 0.020 +3JB plan-4 N4 0.020 +3JB plan-4 N5 0.020 +3JB plan-4 O1 0.020 +3JB plan-5 C02 0.020 +3JB plan-5 C2 0.020 +3JB plan-5 C4 0.020 +3JB plan-5 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3JB ring-1 N3 YES +3JB ring-1 C6 YES +3JB ring-1 C1 YES +3JB ring-1 C3 YES +3JB ring-1 C5 YES +3JB ring-2 C02 YES +3JB ring-2 N YES +3JB ring-2 C04 YES +3JB ring-2 N1 YES +3JB ring-2 C1 YES +3JB ring-2 C3 YES +3JB ring-3 C4 NO +3JB ring-3 N2 NO +3JB ring-3 C2 NO +3JB ring-3 C03 NO +3JB ring-3 O NO +3JB ring-3 C05 NO +3JB ring-4 C7 YES +3JB ring-4 C9 YES +3JB ring-4 C8 YES +3JB ring-4 C01 YES +3JB ring-4 C10 YES +3JB ring-4 C06 YES +3JB ring-5 N5 YES +3JB ring-5 C16 YES +3JB ring-5 N4 YES +3JB ring-5 O1 YES +3JB ring-5 C14 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3JB SMILES ACDLabs 12.01 N#Cc1cccc(c1)c5c2c(ncnc2N4CCOC(c3nc(on3)C)C4)nc5 -3JB InChI InChI 1.03 InChI=1S/C20H17N7O2/c1-12-25-18(26-29-12)16-10-27(5-6-28-16)20-17-15(9-22-19(17)23-11-24-20)14-4-2-3-13(7-14)8-21/h2-4,7,9,11,16H,5-6,10H2,1H3,(H,22,23,24)/t16-/m1/s1 -3JB InChIKey InChI 1.03 SAOVTENLRUIQAM-MRXNPFEDSA-N -3JB SMILES_CANONICAL CACTVS 3.385 Cc1onc(n1)[C@H]2CN(CCO2)c3ncnc4[nH]cc(c5cccc(c5)C#N)c34 -3JB SMILES CACTVS 3.385 Cc1onc(n1)[CH]2CN(CCO2)c3ncnc4[nH]cc(c5cccc(c5)C#N)c34 -3JB SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 Cc1nc(no1)[C@H]2CN(CCO2)c3c4c(c[nH]c4ncn3)c5cccc(c5)C#N -3JB SMILES "OpenEye OEToolkits" 1.9.2 Cc1nc(no1)C2CN(CCO2)c3c4c(c[nH]c4ncn3)c5cccc(c5)C#N +3JB SMILES ACDLabs 12.01 "N#Cc1cccc(c1)c5c2c(ncnc2N4CCOC(c3nc(on3)C)C4)nc5" +3JB InChI InChI 1.03 "InChI=1S/C20H17N7O2/c1-12-25-18(26-29-12)16-10-27(5-6-28-16)20-17-15(9-22-19(17)23-11-24-20)14-4-2-3-13(7-14)8-21/h2-4,7,9,11,16H,5-6,10H2,1H3,(H,22,23,24)/t16-/m1/s1" +3JB InChIKey InChI 1.03 SAOVTENLRUIQAM-MRXNPFEDSA-N +3JB SMILES_CANONICAL CACTVS 3.385 "Cc1onc(n1)[C@H]2CN(CCO2)c3ncnc4[nH]cc(c5cccc(c5)C#N)c34" +3JB SMILES CACTVS 3.385 "Cc1onc(n1)[CH]2CN(CCO2)c3ncnc4[nH]cc(c5cccc(c5)C#N)c34" +3JB SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1nc(no1)[C@H]2CN(CCO2)c3c4c(c[nH]c4ncn3)c5cccc(c5)C#N" +3JB SMILES "OpenEye OEToolkits" 1.9.2 "Cc1nc(no1)C2CN(CCO2)c3c4c(c[nH]c4ncn3)c5cccc(c5)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3JB acedrg 243 "dictionary generator" -3JB acedrg_database 11 "data source" -3JB rdkit 2017.03.2 "Chemoinformatics tool" -3JB refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3JB acedrg 326 "dictionary generator" +3JB acedrg_database 12 "data source" +3JB rdkit 2023.03.3 "Chemoinformatics tool" +3JB servalcat 0.4.120 'optimization tool' diff --git a/3/3LL.cif b/3/3LL.cif index 41c998983..7f35253b9 100644 --- a/3/3LL.cif +++ b/3/3LL.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,138 +7,197 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3LL 3LL "(5S)-7-(2-fluoropyridin-3-yl)-3-[(3-methyloxetan-3-yl)ethynyl]spiro[chromeno[2,3-b]pyridine-5,4'-[1,3]oxazol]-2'-amine" NON-POLYMER 52 33 . -# +3LL 3LL "(5S)-7-(2-fluoropyridin-3-yl)-3-[(3-methyloxetan-3-yl)ethynyl]spiro[chromeno[2,3-b]pyridine-5,4'-[1,3]oxazol]-2'-amine" NON-POLYMER 52 33 . + data_comp_3LL -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3LL C4 C CR66 0 71.256 50.125 9.015 -3LL C14 C CR16 0 67.257 50.640 10.277 -3LL C5 C CR66 0 70.318 49.360 8.327 -3LL C6 C CR16 0 70.762 48.622 7.223 -3LL C8 C CR66 0 69.631 51.073 10.450 -3LL C9 C CR66 0 68.566 50.373 9.860 -3LL C10 C CT 0 68.851 49.329 8.776 -3LL C12 C CR16 0 68.175 52.274 11.824 -3LL C13 C CR6 0 67.025 51.593 11.264 -3LL C3 C CR16 0 72.589 50.166 8.624 -3LL C30 C CH2 0 62.865 53.878 12.646 -3LL O31 O O2 0 62.707 53.724 14.085 -3LL C32 C CH2 0 63.006 52.301 14.022 -3LL C23 C CT 0 63.190 52.373 12.487 -3LL C33 C CH3 0 62.197 51.564 11.662 -3LL C22 C CSP 0 64.556 52.099 12.027 -3LL C16 C CSP 0 65.691 51.891 11.713 -3LL N11 N NRD6 0 69.426 51.997 11.406 -3LL O7 O O2 0 70.952 50.894 10.124 -3LL C17 C CH2 0 68.401 47.900 9.195 -3LL O18 O O2 0 67.358 47.559 8.252 -3LL C19 C CR5 0 67.235 48.613 7.404 -3LL N20 N NRD5 0 68.007 49.628 7.604 -3LL N21 N NH2 0 66.313 48.470 6.445 -3LL C2 C CR16 0 73.003 49.435 7.531 -3LL C1 C CR6 0 72.095 48.654 6.806 -3LL C15 C CR6 0 72.546 47.860 5.628 -3LL C28 C CR16 0 73.631 46.993 5.747 -3LL C27 C CR16 0 74.046 46.259 4.655 -3LL C26 C CR16 0 73.356 46.415 3.469 -3LL N25 N NRD6 0 72.303 47.250 3.335 -3LL C24 C CR6 0 71.912 47.951 4.389 -3LL F29 F F 0 70.861 48.771 4.211 -3LL H1 H H 0 66.531 50.177 9.890 -3LL H2 H H 0 70.140 48.095 6.737 -3LL H3 H H 0 68.043 52.921 12.492 -3LL H4 H H 0 73.204 50.687 9.100 -3LL H5 H H 0 62.041 54.146 12.192 -3LL H6 H H 0 63.606 54.466 12.398 -3LL H7 H H 0 62.257 51.734 14.296 -3LL H8 H H 0 63.822 52.054 14.502 -3LL H9 H H 0 62.282 51.806 10.723 -3LL H10 H H 0 61.292 51.754 11.965 -3LL H11 H H 0 62.382 50.615 11.770 -3LL H12 H H 0 69.143 47.262 9.129 -3LL H13 H H 0 68.049 47.896 10.111 -3LL H14 H H 0 65.838 47.743 6.415 -3LL H15 H H 0 66.207 49.112 5.870 -3LL H16 H H 0 73.906 49.460 7.263 -3LL H17 H H 0 74.076 46.913 6.571 -3LL H18 H H 0 74.777 45.668 4.718 -3LL H19 H H 0 73.632 45.920 2.722 +3LL C4 C4 C CR66 0 2.709 -0.652 0.958 +3LL C14 C14 C CR16 0 -1.426 -1.042 0.216 +3LL C5 C5 C CR66 0 2.210 0.253 0.033 +3LL C6 C6 C CR16 0 3.078 1.229 -0.448 +3LL C8 C8 C CR66 0 0.605 -1.720 1.266 +3LL C9 C9 C CR66 0 -0.048 -0.883 0.356 +3LL C10 C10 C CT 0 0.763 0.125 -0.459 +3LL C12 C12 C CR16 0 -1.321 -2.786 1.904 +3LL C13 C13 C CR6 0 -2.093 -1.990 0.980 +3LL C3 C3 C CR16 0 4.004 -0.571 1.431 +3LL C30 C30 C CH2 0 -6.571 -3.948 0.232 +3LL O31 O31 O O2 0 -7.303 -4.006 1.487 +3LL C32 C32 C CH2 0 -6.939 -2.643 1.841 +3LL C23 C23 C CT 0 -6.122 -2.490 0.528 +3LL C33 C33 C CH3 0 -6.581 -1.406 -0.460 +3LL C22 C22 C CSP 0 -4.691 -2.326 0.722 +3LL C16 C16 C CSP 0 -3.513 -2.180 0.859 +3LL N11 N11 N N20 0 -0.006 -2.631 2.032 +3LL O7 O7 O O 0 1.953 -1.662 1.525 +3LL C17 C17 C CH2 0 0.685 -0.151 -1.989 +3LL O18 O18 O O 0 0.012 1.012 -2.527 +3LL C19 C19 C CR5 0 -0.248 1.835 -1.475 +3LL N20 N20 N N20 0 0.126 1.450 -0.300 +3LL N21 N21 N NH2 0 -0.869 2.966 -1.789 +3LL C2 C2 C CR16 0 4.841 0.411 0.944 +3LL C1 C1 C CR6 0 4.391 1.364 0.021 +3LL C15 C15 C CR6 0 5.317 2.405 -0.529 +3LL C28 C28 C CR16 0 6.193 3.068 0.331 +3LL C27 C27 C CR16 0 7.030 4.054 -0.144 +3LL C26 C26 C CR16 0 6.952 4.398 -1.467 +3LL N25 N25 N N20 0 6.097 3.810 -2.322 +3LL C24 C24 C CR6 0 5.298 2.884 -1.843 +3LL F29 F29 F F 0 4.497 2.330 -2.767 +3LL H1 H1 H H 0 -1.906 -0.508 -0.403 +3LL H2 H2 H H 0 2.753 1.852 -1.075 +3LL H3 H3 H H 0 -1.761 -3.432 2.431 +3LL H4 H4 H H 0 4.312 -1.190 2.068 +3LL H5 H5 H H 0 -5.825 -4.594 0.194 +3LL H6 H6 H H 0 -7.155 -4.059 -0.557 +3LL H7 H7 H H 0 -7.723 -2.047 1.924 +3LL H8 H8 H H 0 -6.390 -2.595 2.660 +3LL H9 H9 H H 0 -6.383 -0.528 -0.092 +3LL H10 H10 H H 0 -7.540 -1.485 -0.611 +3LL H11 H11 H H 0 -6.110 -1.518 -1.304 +3LL H12 H12 H H 0 1.574 -0.241 -2.393 +3LL H13 H13 H H 0 0.166 -0.960 -2.189 +3LL H14 H14 H H 0 -1.078 3.124 -2.630 +3LL H15 H15 H H 0 -1.058 3.532 -1.143 +3LL H16 H16 H H 0 5.728 0.456 1.269 +3LL H17 H17 H H 0 6.236 2.819 1.239 +3LL H18 H18 H H 0 7.639 4.485 0.429 +3LL H19 H19 H H 0 7.510 5.062 -1.787 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3LL C4 C[6,6a](C[6,6a]C[5,6]C[6a])(C[6a]C[6a]H)(O[6]C[6,6a]){1|C<4>,2|C<3>,2|H<1>,2|N<2>} +3LL C14 C[6a](C[6,6a]C[6,6a]C[5,6])(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>,2|N<2>} +3LL C5 C[6,6a](C[5,6]C[6,6a]C[5]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|O<2>,3|H<1>,5|C<3>} +3LL C6 C[6a](C[6,6a]C[6,6a]C[5,6])(C[6a]C[6a]2)(H){1|C<4>,1|H<1>,1|N<2>,1|O<2>,4|C<3>} +3LL C8 C[6,6a](C[6,6a]C[5,6]C[6a])(O[6]C[6,6a])(N[6a]C[6a]){1|C<4>,1|N<2>,2|H<1>,3|C<3>} +3LL C9 C[6,6a](C[5,6]C[6,6a]C[5]N[5])(C[6,6a]N[6a]O[6])(C[6a]C[6a]H){1|C<2>,1|O<2>,2|H<1>,4|C<3>} +3LL C10 C[5,6](C[6,6a]C[6,6a]C[6a])2(C[5]O[5]HH)(N[5]C[5]){1|N<2>,1|N<3>,1|O<2>,2|H<1>,3|C<3>} +3LL C12 C[6a](N[6a]C[6,6a])(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|O<2>} +3LL C13 C[6a](C[6a]C[6,6a]H)(C[6a]N[6a]H)(CC){1|C<3>,1|C<4>} +3LL C3 C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(H){1|C<4>,3|C<3>} +3LL C30 C[4](C[4]C[4]CC)(O[4]C[4])(H)2{2|H<1>} +3LL O31 O[4](C[4]C[4]HH)2{1|C<2>,1|C<4>} +3LL C32 C[4](C[4]C[4]CC)(O[4]C[4])(H)2{2|H<1>} +3LL C23 C[4](C[4]O[4]HH)2(CH3)(CC) +3LL C33 C(C[4]C[4]2C)(H)3 +3LL C22 C(C[4]C[4]2C)(CC[6a]) +3LL C16 C(C[6a]C[6a]2)(CC[4]) +3LL N11 N[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H){1|C<2>,1|C<4>,2|C<3>} +3LL O7 O[6](C[6,6a]C[6,6a]C[6a])(C[6,6a]C[6,6a]N[6a]){1|C<4>,1|H<1>,4|C<3>} +3LL C17 C[5](C[5,6]C[6,6a]2N[5])(O[5]C[5])(H)2{1|N<3>,4|C<3>} +3LL O18 O[5](C[5]C[5,6]HH)(C[5]N[5]N){2|C<3>} +3LL C19 C[5](N[5]C[5,6])(O[5]C[5])(NHH){2|C<3>,2|H<1>} +3LL N20 N[5](C[5,6]C[6,6a]2C[5])(C[5]O[5]N){2|H<1>,4|C<3>} +3LL N21 N(C[5]N[5]O[5])(H)2 +3LL C2 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]2)(H){1|H<1>,1|O<2>,3|C<3>} +3LL C1 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,1|F<1>,1|N<2>,2|C<3>,2|H<1>} +3LL C15 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]F){3|C<3>,3|H<1>} +3LL C28 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|F<1>,1|H<1>,1|N<2>,2|C<3>} +3LL C27 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){2|C<3>} +3LL C26 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|F<1>,1|H<1>} +3LL N25 N[6a](C[6a]C[6a]F)(C[6a]C[6a]H){1|H<1>,2|C<3>} +3LL C24 C[6a](C[6a]C[6a]2)(N[6a]C[6a])(F){2|H<1>,3|C<3>} +3LL F29 F(C[6a]C[6a]N[6a]) +3LL H1 H(C[6a]C[6,6a]C[6a]) +3LL H2 H(C[6a]C[6,6a]C[6a]) +3LL H3 H(C[6a]C[6a]N[6a]) +3LL H4 H(C[6a]C[6,6a]C[6a]) +3LL H5 H(C[4]C[4]O[4]H) +3LL H6 H(C[4]C[4]O[4]H) +3LL H7 H(C[4]C[4]O[4]H) +3LL H8 H(C[4]C[4]O[4]H) +3LL H9 H(CC[4]HH) +3LL H10 H(CC[4]HH) +3LL H11 H(CC[4]HH) +3LL H12 H(C[5]C[5,6]O[5]H) +3LL H13 H(C[5]C[5,6]O[5]H) +3LL H14 H(NC[5]H) +3LL H15 H(NC[5]H) +3LL H16 H(C[6a]C[6a]2) +3LL H17 H(C[6a]C[6a]2) +3LL H18 H(C[6a]C[6a]2) +3LL H19 H(C[6a]C[6a]N[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3LL C26 N25 DOUBLE y 1.345 0.0100 1.345 0.0100 -3LL N25 C24 SINGLE y 1.317 0.0100 1.317 0.0100 -3LL C27 C26 SINGLE y 1.374 0.0152 1.374 0.0152 -3LL C24 F29 SINGLE n 1.345 0.0108 1.345 0.0108 -3LL C15 C24 DOUBLE y 1.389 0.0100 1.389 0.0100 -3LL C28 C27 DOUBLE y 1.379 0.0100 1.379 0.0100 -3LL C15 C28 SINGLE y 1.392 0.0100 1.392 0.0100 -3LL C1 C15 SINGLE n 1.489 0.0100 1.489 0.0100 -3LL C19 N21 SINGLE n 1.337 0.0121 1.337 0.0121 -3LL C6 C1 SINGLE y 1.393 0.0100 1.393 0.0100 -3LL C2 C1 DOUBLE y 1.398 0.0100 1.398 0.0100 -3LL C19 N20 DOUBLE n 1.291 0.0162 1.291 0.0162 -3LL O18 C19 SINGLE n 1.359 0.0100 1.359 0.0100 -3LL C5 C6 DOUBLE y 1.394 0.0100 1.394 0.0100 -3LL C10 N20 SINGLE n 1.470 0.0200 1.470 0.0200 -3LL C3 C2 SINGLE y 1.376 0.0100 1.376 0.0100 -3LL C17 O18 SINGLE n 1.447 0.0109 1.447 0.0109 -3LL C5 C10 SINGLE n 1.526 0.0111 1.526 0.0111 -3LL C4 C5 SINGLE y 1.383 0.0109 1.383 0.0109 -3LL C4 C3 DOUBLE y 1.386 0.0100 1.386 0.0100 -3LL C10 C17 SINGLE n 1.553 0.0106 1.553 0.0106 -3LL C9 C10 SINGLE n 1.526 0.0111 1.526 0.0111 -3LL C4 O7 SINGLE n 1.381 0.0100 1.381 0.0100 -3LL C14 C9 DOUBLE y 1.395 0.0100 1.395 0.0100 -3LL C8 C9 SINGLE y 1.392 0.0124 1.392 0.0124 -3LL C8 O7 SINGLE n 1.370 0.0100 1.370 0.0100 -3LL C14 C13 SINGLE y 1.391 0.0100 1.391 0.0100 -3LL C8 N11 DOUBLE y 1.319 0.0200 1.319 0.0200 -3LL C12 C13 DOUBLE y 1.447 0.0174 1.447 0.0174 -3LL C13 C16 SINGLE n 1.439 0.0120 1.439 0.0120 -3LL C12 N11 SINGLE y 1.333 0.0200 1.333 0.0200 -3LL C22 C16 TRIPLE n 1.195 0.0100 1.195 0.0100 -3LL C23 C33 SINGLE n 1.524 0.0128 1.524 0.0128 -3LL C23 C22 SINGLE n 1.467 0.0100 1.467 0.0100 -3LL C30 C23 SINGLE n 1.556 0.0199 1.556 0.0199 -3LL C32 C23 SINGLE n 1.556 0.0199 1.556 0.0199 -3LL C30 O31 SINGLE n 1.451 0.0134 1.451 0.0134 -3LL O31 C32 SINGLE n 1.451 0.0134 1.451 0.0134 -3LL C14 H1 SINGLE n 1.082 0.0130 0.944 0.0200 -3LL C6 H2 SINGLE n 1.082 0.0130 0.949 0.0196 -3LL C12 H3 SINGLE n 1.082 0.0130 0.939 0.0101 -3LL C3 H4 SINGLE n 1.082 0.0130 0.936 0.0161 -3LL C30 H5 SINGLE n 1.089 0.0100 0.978 0.0200 -3LL C30 H6 SINGLE n 1.089 0.0100 0.978 0.0200 -3LL C32 H7 SINGLE n 1.089 0.0100 0.978 0.0200 -3LL C32 H8 SINGLE n 1.089 0.0100 0.978 0.0200 -3LL C33 H9 SINGLE n 1.089 0.0100 0.973 0.0148 -3LL C33 H10 SINGLE n 1.089 0.0100 0.973 0.0148 -3LL C33 H11 SINGLE n 1.089 0.0100 0.973 0.0148 -3LL C17 H12 SINGLE n 1.089 0.0100 0.981 0.0165 -3LL C17 H13 SINGLE n 1.089 0.0100 0.981 0.0165 -3LL N21 H14 SINGLE n 1.016 0.0100 0.868 0.0200 -3LL N21 H15 SINGLE n 1.016 0.0100 0.868 0.0200 -3LL C2 H16 SINGLE n 1.082 0.0130 0.943 0.0100 -3LL C28 H17 SINGLE n 1.082 0.0130 0.940 0.0101 -3LL C27 H18 SINGLE n 1.082 0.0130 0.942 0.0155 -3LL C26 H19 SINGLE n 1.082 0.0130 0.938 0.0200 +3LL C26 N25 DOUBLE y 1.344 0.0100 1.344 0.0100 +3LL N25 C24 SINGLE y 1.313 0.0100 1.313 0.0100 +3LL C27 C26 SINGLE y 1.373 0.0197 1.373 0.0197 +3LL C24 F29 SINGLE n 1.342 0.0100 1.342 0.0100 +3LL C15 C24 DOUBLE y 1.390 0.0112 1.390 0.0112 +3LL C28 C27 DOUBLE y 1.380 0.0163 1.380 0.0163 +3LL C15 C28 SINGLE y 1.391 0.0100 1.391 0.0100 +3LL C1 C15 SINGLE n 1.485 0.0100 1.485 0.0100 +3LL C19 N21 SINGLE n 1.327 0.0100 1.327 0.0100 +3LL C6 C1 SINGLE y 1.394 0.0106 1.394 0.0106 +3LL C2 C1 DOUBLE y 1.397 0.0100 1.397 0.0100 +3LL C19 N20 DOUBLE n 1.291 0.0100 1.291 0.0100 +3LL O18 C19 SINGLE n 1.359 0.0100 1.359 0.0100 +3LL C5 C6 DOUBLE y 1.384 0.0100 1.384 0.0100 +3LL C10 N20 SINGLE n 1.480 0.0138 1.480 0.0138 +3LL C3 C2 SINGLE y 1.382 0.0100 1.382 0.0100 +3LL C17 O18 SINGLE n 1.446 0.0116 1.446 0.0116 +3LL C5 C10 SINGLE n 1.516 0.0124 1.516 0.0124 +3LL C4 C5 SINGLE y 1.384 0.0100 1.384 0.0100 +3LL C4 C3 DOUBLE y 1.384 0.0108 1.384 0.0108 +3LL C10 C17 SINGLE n 1.549 0.0124 1.549 0.0124 +3LL C9 C10 SINGLE n 1.516 0.0124 1.516 0.0124 +3LL C4 O7 SINGLE n 1.381 0.0100 1.381 0.0100 +3LL C14 C9 DOUBLE y 1.391 0.0100 1.391 0.0100 +3LL C8 C9 SINGLE y 1.393 0.0132 1.393 0.0132 +3LL C8 O7 SINGLE n 1.373 0.0100 1.373 0.0100 +3LL C14 C13 SINGLE y 1.392 0.0100 1.392 0.0100 +3LL C8 N11 DOUBLE y 1.334 0.0100 1.334 0.0100 +3LL C12 C13 DOUBLE y 1.453 0.0200 1.453 0.0200 +3LL C13 C16 SINGLE n 1.438 0.0102 1.438 0.0102 +3LL C12 N11 SINGLE y 1.329 0.0175 1.329 0.0175 +3LL C22 C16 TRIPLE n 1.195 0.0153 1.195 0.0153 +3LL C23 C33 SINGLE n 1.534 0.0100 1.534 0.0100 +3LL C23 C22 SINGLE n 1.454 0.0100 1.454 0.0100 +3LL C30 C23 SINGLE n 1.554 0.0173 1.554 0.0173 +3LL C32 C23 SINGLE n 1.554 0.0173 1.554 0.0173 +3LL C30 O31 SINGLE n 1.452 0.0100 1.452 0.0100 +3LL O31 C32 SINGLE n 1.452 0.0100 1.452 0.0100 +3LL C14 H1 SINGLE n 1.085 0.0150 0.948 0.0200 +3LL C6 H2 SINGLE n 1.085 0.0150 0.945 0.0189 +3LL C12 H3 SINGLE n 1.085 0.0150 0.943 0.0140 +3LL C3 H4 SINGLE n 1.085 0.0150 0.941 0.0122 +3LL C30 H5 SINGLE n 1.092 0.0100 0.986 0.0200 +3LL C30 H6 SINGLE n 1.092 0.0100 0.986 0.0200 +3LL C32 H7 SINGLE n 1.092 0.0100 0.986 0.0200 +3LL C32 H8 SINGLE n 1.092 0.0100 0.986 0.0200 +3LL C33 H9 SINGLE n 1.092 0.0100 0.973 0.0153 +3LL C33 H10 SINGLE n 1.092 0.0100 0.973 0.0153 +3LL C33 H11 SINGLE n 1.092 0.0100 0.973 0.0153 +3LL C17 H12 SINGLE n 1.092 0.0100 0.981 0.0177 +3LL C17 H13 SINGLE n 1.092 0.0100 0.981 0.0177 +3LL N21 H14 SINGLE n 1.013 0.0120 0.880 0.0200 +3LL N21 H15 SINGLE n 1.013 0.0120 0.880 0.0200 +3LL C2 H16 SINGLE n 1.085 0.0150 0.946 0.0100 +3LL C28 H17 SINGLE n 1.085 0.0150 0.943 0.0200 +3LL C27 H18 SINGLE n 1.085 0.0150 0.941 0.0160 +3LL C26 H19 SINGLE n 1.085 0.0150 0.925 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -147,104 +205,105 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3LL C5 C4 C3 121.646 1.50 -3LL C5 C4 O7 122.947 1.50 -3LL C3 C4 O7 115.406 1.50 -3LL C9 C14 C13 120.122 1.50 -3LL C9 C14 H1 119.945 1.50 -3LL C13 C14 H1 119.933 1.50 -3LL C6 C5 C10 122.493 1.50 -3LL C6 C5 C4 117.934 1.50 -3LL C10 C5 C4 119.573 1.99 -3LL C1 C6 C5 120.989 1.50 -3LL C1 C6 H2 119.487 1.50 -3LL C5 C6 H2 119.523 1.50 -3LL C9 C8 O7 124.084 1.52 -3LL C9 C8 N11 120.412 1.50 -3LL O7 C8 N11 115.505 2.79 -3LL C10 C9 C14 121.756 1.50 -3LL C10 C9 C8 118.837 1.99 -3LL C14 C9 C8 119.407 1.50 -3LL N20 C10 C5 110.138 2.12 -3LL N20 C10 C17 105.232 2.37 -3LL N20 C10 C9 110.138 2.12 -3LL C5 C10 C17 114.036 3.00 -3LL C5 C10 C9 110.132 1.50 -3LL C17 C10 C9 114.036 3.00 -3LL C13 C12 N11 121.846 1.50 -3LL C13 C12 H3 118.931 1.50 -3LL N11 C12 H3 119.223 1.50 -3LL C14 C13 C12 119.332 2.06 -3LL C14 C13 C16 120.484 1.50 -3LL C12 C13 C16 120.184 1.50 -3LL C2 C3 C4 119.752 1.50 -3LL C2 C3 H4 120.007 1.50 -3LL C4 C3 H4 120.240 1.50 -3LL C23 C30 O31 91.882 1.99 -3LL C23 C30 H5 112.606 2.54 -3LL C23 C30 H6 112.606 2.54 -3LL O31 C30 H5 113.152 1.50 -3LL O31 C30 H6 113.152 1.50 -3LL H5 C30 H6 110.519 1.50 -3LL C30 O31 C32 91.568 1.50 -3LL C23 C32 O31 91.882 1.99 -3LL C23 C32 H7 112.606 2.54 -3LL C23 C32 H8 112.606 2.54 -3LL O31 C32 H7 113.152 1.50 -3LL O31 C32 H8 113.152 1.50 -3LL H7 C32 H8 110.519 1.50 -3LL C33 C23 C22 110.073 3.00 -3LL C33 C23 C30 116.215 3.00 -3LL C33 C23 C32 116.215 3.00 -3LL C22 C23 C30 114.276 3.00 -3LL C22 C23 C32 114.276 3.00 -3LL C30 C23 C32 89.015 2.00 -3LL C23 C33 H9 109.479 1.50 -3LL C23 C33 H10 109.479 1.50 -3LL C23 C33 H11 109.479 1.50 -3LL H9 C33 H10 109.475 1.50 -3LL H9 C33 H11 109.475 1.50 -3LL H10 C33 H11 109.475 1.50 -3LL C16 C22 C23 176.676 1.50 -3LL C13 C16 C22 176.938 2.05 -3LL C8 N11 C12 118.881 1.50 -3LL C4 O7 C8 117.181 1.50 -3LL O18 C17 C10 104.780 1.50 -3LL O18 C17 H12 110.285 1.61 -3LL O18 C17 H13 110.285 1.61 -3LL C10 C17 H12 110.336 1.62 -3LL C10 C17 H13 110.336 1.62 -3LL H12 C17 H13 109.313 1.60 -3LL C19 O18 C17 108.743 2.23 -3LL N21 C19 N20 127.291 1.50 -3LL N21 C19 O18 114.826 1.50 -3LL N20 C19 O18 117.883 1.50 -3LL C19 N20 C10 107.969 2.01 -3LL C19 N21 H14 118.880 2.52 -3LL C19 N21 H15 118.880 2.52 -3LL H14 N21 H15 122.241 2.85 -3LL C1 C2 C3 121.057 1.50 -3LL C1 C2 H16 119.109 1.50 -3LL C3 C2 H16 119.833 1.50 -3LL C15 C1 C6 120.703 1.56 -3LL C15 C1 C2 120.676 1.52 -3LL C6 C1 C2 118.620 1.50 -3LL C24 C15 C28 118.919 1.50 -3LL C24 C15 C1 121.045 1.50 -3LL C28 C15 C1 120.037 1.52 -3LL C27 C28 C15 120.849 1.50 -3LL C27 C28 H17 119.933 1.50 -3LL C15 C28 H17 119.218 1.50 -3LL C26 C27 C28 118.820 1.50 -3LL C26 C27 H18 120.655 1.50 -3LL C28 C27 H18 120.525 1.50 -3LL N25 C26 C27 122.686 1.50 -3LL N25 C26 H19 118.646 1.50 -3LL C27 C26 H19 118.668 1.50 -3LL C26 N25 C24 116.633 1.50 -3LL N25 C24 F29 117.310 1.50 -3LL N25 C24 C15 122.093 1.50 -3LL F29 C24 C15 120.596 1.50 +3LL C5 C4 C3 121.686 1.50 +3LL C5 C4 O7 122.782 1.50 +3LL C3 C4 O7 115.531 2.03 +3LL C9 C14 C13 120.015 1.50 +3LL C9 C14 H1 119.936 1.50 +3LL C13 C14 H1 120.049 1.50 +3LL C6 C5 C10 121.294 3.00 +3LL C6 C5 C4 117.748 1.50 +3LL C10 C5 C4 120.958 3.00 +3LL C1 C6 C5 120.721 1.50 +3LL C1 C6 H2 119.579 1.50 +3LL C5 C6 H2 119.700 1.50 +3LL C9 C8 O7 123.745 1.50 +3LL C9 C8 N11 122.866 1.50 +3LL O7 C8 N11 113.389 3.00 +3LL C10 C9 C14 120.802 3.00 +3LL C10 C9 C8 120.466 3.00 +3LL C14 C9 C8 118.732 3.00 +3LL N20 C10 C5 109.955 3.00 +3LL N20 C10 C17 105.725 1.66 +3LL N20 C10 C9 109.955 3.00 +3LL C5 C10 C17 114.102 3.00 +3LL C5 C10 C9 110.848 3.00 +3LL C17 C10 C9 114.102 3.00 +3LL C13 C12 N11 121.870 1.50 +3LL C13 C12 H3 118.996 1.50 +3LL N11 C12 H3 119.134 1.50 +3LL C14 C13 C12 119.639 3.00 +3LL C14 C13 C16 120.728 1.50 +3LL C12 C13 C16 119.633 1.50 +3LL C2 C3 C4 119.679 1.50 +3LL C2 C3 H4 120.446 1.50 +3LL C4 C3 H4 119.875 1.50 +3LL C23 C30 O31 92.404 3.00 +3LL C23 C30 H5 114.800 3.00 +3LL C23 C30 H6 114.800 3.00 +3LL O31 C30 H5 113.092 1.50 +3LL O31 C30 H6 113.092 1.50 +3LL H5 C30 H6 110.426 1.50 +3LL C30 O31 C32 91.860 1.50 +3LL C23 C32 O31 92.404 3.00 +3LL C23 C32 H7 114.800 3.00 +3LL C23 C32 H8 114.800 3.00 +3LL O31 C32 H7 113.092 1.50 +3LL O31 C32 H8 113.092 1.50 +3LL H7 C32 H8 110.426 1.50 +3LL C33 C23 C22 110.664 3.00 +3LL C33 C23 C30 116.068 3.00 +3LL C33 C23 C32 116.068 3.00 +3LL C22 C23 C30 115.325 3.00 +3LL C22 C23 C32 115.325 3.00 +3LL C30 C23 C32 88.960 3.00 +3LL C23 C33 H9 109.471 1.50 +3LL C23 C33 H10 109.471 1.50 +3LL C23 C33 H11 109.471 1.50 +3LL H9 C33 H10 109.453 1.50 +3LL H9 C33 H11 109.453 1.50 +3LL H10 C33 H11 109.453 1.50 +3LL C16 C22 C23 180.000 3.00 +3LL C13 C16 C22 180.000 3.00 +3LL C8 N11 C12 116.877 1.50 +3LL C4 O7 C8 117.443 1.89 +3LL O18 C17 C10 104.850 2.15 +3LL O18 C17 H12 110.227 1.96 +3LL O18 C17 H13 110.227 1.96 +3LL C10 C17 H12 110.336 2.67 +3LL C10 C17 H13 110.336 2.67 +3LL H12 C17 H13 109.126 1.50 +3LL C19 O18 C17 106.143 1.50 +3LL N21 C19 N20 127.490 1.50 +3LL N21 C19 O18 114.862 1.50 +3LL N20 C19 O18 117.647 3.00 +3LL C19 N20 C10 107.976 3.00 +3LL C19 N21 H14 118.630 3.00 +3LL C19 N21 H15 118.630 3.00 +3LL H14 N21 H15 122.739 3.00 +3LL C1 C2 C3 121.546 1.50 +3LL C1 C2 H16 119.309 1.50 +3LL C3 C2 H16 119.140 1.50 +3LL C15 C1 C6 120.911 1.50 +3LL C15 C1 C2 120.463 2.79 +3LL C6 C1 C2 118.626 1.50 +3LL C24 C15 C28 118.379 1.63 +3LL C24 C15 C1 121.003 3.00 +3LL C28 C15 C1 120.618 2.79 +3LL C27 C28 C15 120.277 1.50 +3LL C27 C28 H17 120.139 1.50 +3LL C15 C28 H17 119.585 1.50 +3LL C26 C27 C28 118.155 1.50 +3LL C26 C27 H18 120.931 1.50 +3LL C28 C27 H18 120.914 1.50 +3LL N25 C26 C27 122.150 1.50 +3LL N25 C26 H19 118.874 1.50 +3LL C27 C26 H19 118.976 1.50 +3LL C26 N25 C24 116.108 1.50 +3LL N25 C24 F29 116.147 1.84 +3LL N25 C24 C15 124.932 1.50 +3LL F29 C24 C15 118.921 2.01 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -255,42 +314,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3LL sp2_sp2_15 C5 C4 O7 C8 0.000 5.0 2 -3LL const_sp2_sp2_1 C3 C4 C5 C6 0.000 5.0 2 -3LL const_57 C2 C3 C4 C5 0.000 10.0 2 -3LL sp3_sp3_43 C23 C30 O31 C32 180.000 10.0 3 -3LL sp3_sp3_7 C33 C23 C30 O31 -60.000 10.0 3 -3LL sp3_sp3_22 C23 C32 O31 C30 60.000 10.0 3 -3LL sp3_sp3_19 C33 C23 C32 O31 60.000 10.0 3 -3LL sp3_sp3_40 C22 C23 C33 H9 -60.000 10.0 3 -3LL other_tor_3 C13 C16 C22 C23 180.000 10.0 1 -3LL sp3_sp3_1 C10 C17 O18 C19 -60.000 10.0 3 -3LL const_10 C13 C14 C9 C10 180.000 10.0 2 -3LL const_63 C16 C13 C14 C9 180.000 10.0 2 -3LL sp2_sp2_4 N21 C19 O18 C17 180.000 5.0 2 -3LL sp2_sp2_2 N21 C19 N20 C10 180.000 5.0 2 -3LL sp2_sp2_11 N20 C19 N21 H14 180.000 5.0 2 -3LL const_47 C15 C1 C2 C3 180.000 10.0 2 -3LL sp2_sp2_7 C6 C1 C15 C24 180.000 5.0 2 -3LL const_53 C24 C15 C28 C27 0.000 10.0 2 -3LL const_22 C28 C15 C24 F29 180.000 10.0 2 -3LL const_33 C26 C27 C28 C15 0.000 10.0 2 -3LL const_29 N25 C26 C27 C28 0.000 10.0 2 -3LL const_27 C27 C26 N25 C24 0.000 10.0 2 -3LL const_39 C10 C5 C6 C1 180.000 10.0 2 -3LL sp2_sp3_8 C6 C5 C10 N20 -60.000 10.0 6 -3LL const_26 F29 C24 N25 C26 180.000 10.0 2 -3LL const_43 C15 C1 C6 C5 180.000 10.0 2 -3LL const_13 C9 C8 N11 C12 0.000 10.0 2 -3LL sp2_sp2_5 C9 C8 O7 C4 0.000 5.0 2 -3LL const_sp2_sp2_5 O7 C8 C9 C10 0.000 5.0 2 -3LL sp2_sp3_14 C14 C9 C10 N20 -60.000 10.0 6 -3LL sp3_sp3_25 N20 C10 C17 O18 180.000 10.0 3 -3LL sp2_sp3_2 C19 N20 C10 C5 120.000 10.0 6 -3LL const_15 C13 C12 N11 C8 0.000 10.0 2 -3LL const_18 N11 C12 C13 C16 180.000 10.0 2 -3LL other_tor_1 C22 C16 C13 C14 90.000 10.0 1 -3LL const_49 C1 C2 C3 C4 0.000 10.0 2 +3LL sp2_sp2_1 C5 C4 O7 C8 0.000 5.0 1 +3LL const_0 C3 C4 C5 C6 0.000 0.0 1 +3LL const_1 C2 C3 C4 C5 0.000 0.0 1 +3LL sp3_sp3_1 C23 C30 O31 C32 180.000 10.0 3 +3LL sp3_sp3_2 C33 C23 C30 O31 -60.000 10.0 3 +3LL sp3_sp3_3 C23 C32 O31 C30 60.000 10.0 3 +3LL sp3_sp3_4 C33 C23 C32 O31 60.000 10.0 3 +3LL sp3_sp3_5 C22 C23 C33 H9 -60.000 10.0 3 +3LL sp2_sp3_1 C10 C17 O18 C19 -60.000 20.0 3 +3LL const_2 C13 C14 C9 C10 180.000 0.0 1 +3LL const_3 C16 C13 C14 C9 180.000 0.0 1 +3LL sp2_sp2_2 N21 C19 O18 C17 180.000 5.0 1 +3LL sp2_sp2_3 N21 C19 N20 C10 180.000 5.0 1 +3LL sp2_sp2_4 N20 C19 N21 H14 180.000 5.0 2 +3LL const_4 C15 C1 C2 C3 180.000 0.0 1 +3LL sp2_sp2_5 C6 C1 C15 C24 180.000 5.0 2 +3LL const_5 C24 C15 C28 C27 0.000 0.0 1 +3LL const_6 C28 C15 C24 F29 180.000 0.0 1 +3LL const_7 C26 C27 C28 C15 0.000 0.0 1 +3LL const_8 N25 C26 C27 C28 0.000 0.0 1 +3LL const_9 C27 C26 N25 C24 0.000 0.0 1 +3LL const_10 C10 C5 C6 C1 180.000 0.0 1 +3LL sp2_sp3_2 C6 C5 C10 N20 -60.000 20.0 6 +3LL const_11 F29 C24 N25 C26 180.000 0.0 1 +3LL const_12 C15 C1 C6 C5 180.000 0.0 1 +3LL const_13 C9 C8 N11 C12 0.000 0.0 1 +3LL sp2_sp2_6 C9 C8 O7 C4 0.000 5.0 1 +3LL const_14 O7 C8 C9 C10 0.000 0.0 1 +3LL sp2_sp3_3 C14 C9 C10 N20 -60.000 20.0 6 +3LL sp3_sp3_6 N20 C10 C17 O18 180.000 10.0 3 +3LL sp2_sp3_4 C19 N20 C10 C5 120.000 20.0 6 +3LL const_15 C13 C12 N11 C8 0.000 0.0 1 +3LL const_16 N11 C12 C13 C16 180.000 0.0 1 +3LL const_17 C1 C2 C3 C4 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -299,74 +357,116 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -3LL chir_1 C10 N20 C17 C9 positive -3LL chir_2 C23 C30 C32 C22 both +3LL chir_1 C10 N20 C17 C9 positive +3LL chir_2 C23 C30 C32 C22 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3LL plan-1 C1 0.020 -3LL plan-1 C10 0.020 -3LL plan-1 C15 0.020 -3LL plan-1 C2 0.020 -3LL plan-1 C3 0.020 -3LL plan-1 C4 0.020 -3LL plan-1 C5 0.020 -3LL plan-1 C6 0.020 -3LL plan-1 H16 0.020 -3LL plan-1 H2 0.020 -3LL plan-1 H4 0.020 -3LL plan-1 O7 0.020 -3LL plan-2 C10 0.020 -3LL plan-2 C12 0.020 -3LL plan-2 C13 0.020 -3LL plan-2 C14 0.020 -3LL plan-2 C16 0.020 -3LL plan-2 C8 0.020 -3LL plan-2 C9 0.020 -3LL plan-2 H1 0.020 -3LL plan-2 H3 0.020 -3LL plan-2 N11 0.020 -3LL plan-2 O7 0.020 -3LL plan-3 C1 0.020 -3LL plan-3 C15 0.020 -3LL plan-3 C24 0.020 -3LL plan-3 C26 0.020 -3LL plan-3 C27 0.020 -3LL plan-3 C28 0.020 -3LL plan-3 F29 0.020 -3LL plan-3 H17 0.020 -3LL plan-3 H18 0.020 -3LL plan-3 H19 0.020 -3LL plan-3 N25 0.020 -3LL plan-4 C19 0.020 -3LL plan-4 N20 0.020 -3LL plan-4 N21 0.020 -3LL plan-4 O18 0.020 -3LL plan-5 C19 0.020 -3LL plan-5 H14 0.020 -3LL plan-5 H15 0.020 -3LL plan-5 N21 0.020 +3LL plan-1 C1 0.020 +3LL plan-1 C10 0.020 +3LL plan-1 C15 0.020 +3LL plan-1 C2 0.020 +3LL plan-1 C3 0.020 +3LL plan-1 C4 0.020 +3LL plan-1 C5 0.020 +3LL plan-1 C6 0.020 +3LL plan-1 H16 0.020 +3LL plan-1 H2 0.020 +3LL plan-1 H4 0.020 +3LL plan-1 O7 0.020 +3LL plan-2 C10 0.020 +3LL plan-2 C12 0.020 +3LL plan-2 C13 0.020 +3LL plan-2 C14 0.020 +3LL plan-2 C16 0.020 +3LL plan-2 C8 0.020 +3LL plan-2 C9 0.020 +3LL plan-2 H1 0.020 +3LL plan-2 H3 0.020 +3LL plan-2 N11 0.020 +3LL plan-2 O7 0.020 +3LL plan-3 C1 0.020 +3LL plan-3 C15 0.020 +3LL plan-3 C24 0.020 +3LL plan-3 C26 0.020 +3LL plan-3 C27 0.020 +3LL plan-3 C28 0.020 +3LL plan-3 F29 0.020 +3LL plan-3 H17 0.020 +3LL plan-3 H18 0.020 +3LL plan-3 H19 0.020 +3LL plan-3 N25 0.020 +3LL plan-4 C19 0.020 +3LL plan-4 N20 0.020 +3LL plan-4 N21 0.020 +3LL plan-4 O18 0.020 +3LL plan-5 C19 0.020 +3LL plan-5 H14 0.020 +3LL plan-5 H15 0.020 +3LL plan-5 N21 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3LL ring-1 C4 NO +3LL ring-1 C5 NO +3LL ring-1 C8 NO +3LL ring-1 C9 NO +3LL ring-1 C10 NO +3LL ring-1 O7 NO +3LL ring-2 C4 YES +3LL ring-2 C5 YES +3LL ring-2 C6 YES +3LL ring-2 C3 YES +3LL ring-2 C2 YES +3LL ring-2 C1 YES +3LL ring-3 C30 NO +3LL ring-3 O31 NO +3LL ring-3 C32 NO +3LL ring-3 C23 NO +3LL ring-4 C14 YES +3LL ring-4 C8 YES +3LL ring-4 C9 YES +3LL ring-4 C12 YES +3LL ring-4 C13 YES +3LL ring-4 N11 YES +3LL ring-5 C10 NO +3LL ring-5 C17 NO +3LL ring-5 O18 NO +3LL ring-5 C19 NO +3LL ring-5 N20 NO +3LL ring-6 C15 YES +3LL ring-6 C28 YES +3LL ring-6 C27 YES +3LL ring-6 C26 YES +3LL ring-6 N25 YES +3LL ring-6 C24 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3LL SMILES ACDLabs 12.01 Fc1ncccc1c6cc5c(Oc3ncc(C#CC2(C)COC2)cc3C54N=C(OC4)N)cc6 -3LL InChI InChI 1.03 InChI=1S/C25H19FN4O3/c1-24(12-31-13-24)7-6-15-9-19-22(29-11-15)33-20-5-4-16(17-3-2-8-28-21(17)26)10-18(20)25(19)14-32-23(27)30-25/h2-5,8-11H,12-14H2,1H3,(H2,27,30)/t25-/m0/s1 -3LL InChIKey InChI 1.03 GKKFBOARESVMBW-VWLOTQADSA-N -3LL SMILES_CANONICAL CACTVS 3.385 CC1(COC1)C#Cc2cnc3Oc4ccc(cc4[C@@]5(COC(=N5)N)c3c2)c6cccnc6F -3LL SMILES CACTVS 3.385 CC1(COC1)C#Cc2cnc3Oc4ccc(cc4[C]5(COC(=N5)N)c3c2)c6cccnc6F -3LL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CC1(COC1)C#Cc2cc3c(nc2)Oc4ccc(cc4[C@@]35COC(=N5)N)c6cccnc6F -3LL SMILES "OpenEye OEToolkits" 1.7.6 CC1(COC1)C#Cc2cc3c(nc2)Oc4ccc(cc4C35COC(=N5)N)c6cccnc6F +3LL SMILES ACDLabs 12.01 "Fc1ncccc1c6cc5c(Oc3ncc(C#CC2(C)COC2)cc3C54N=C(OC4)N)cc6" +3LL InChI InChI 1.03 "InChI=1S/C25H19FN4O3/c1-24(12-31-13-24)7-6-15-9-19-22(29-11-15)33-20-5-4-16(17-3-2-8-28-21(17)26)10-18(20)25(19)14-32-23(27)30-25/h2-5,8-11H,12-14H2,1H3,(H2,27,30)/t25-/m0/s1" +3LL InChIKey InChI 1.03 GKKFBOARESVMBW-VWLOTQADSA-N +3LL SMILES_CANONICAL CACTVS 3.385 "CC1(COC1)C#Cc2cnc3Oc4ccc(cc4[C@@]5(COC(=N5)N)c3c2)c6cccnc6F" +3LL SMILES CACTVS 3.385 "CC1(COC1)C#Cc2cnc3Oc4ccc(cc4[C]5(COC(=N5)N)c3c2)c6cccnc6F" +3LL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1(COC1)C#Cc2cc3c(nc2)Oc4ccc(cc4[C@@]35COC(=N5)N)c6cccnc6F" +3LL SMILES "OpenEye OEToolkits" 1.7.6 "CC1(COC1)C#Cc2cc3c(nc2)Oc4ccc(cc4C35COC(=N5)N)c6cccnc6F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3LL acedrg 243 "dictionary generator" -3LL acedrg_database 11 "data source" -3LL rdkit 2017.03.2 "Chemoinformatics tool" -3LL refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3LL acedrg 326 "dictionary generator" +3LL acedrg_database 12 "data source" +3LL rdkit 2023.03.3 "Chemoinformatics tool" +3LL servalcat 0.4.120 'optimization tool' diff --git a/3/3LQ.cif b/3/3LQ.cif index 4306be409..aee1b9148 100644 --- a/3/3LQ.cif +++ b/3/3LQ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,126 +7,180 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3LQ 3LQ 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile NON-POLYMER 47 30 . -# +3LQ 3LQ "5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile" NON-POLYMER 47 30 . + data_comp_3LQ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3LQ C00 C CR16 0 454.154 -12.440 115.263 -3LQ C01 C CR16 0 455.311 -11.811 114.813 -3LQ C02 C CR16 0 456.285 -11.443 115.709 -3LQ C03 C CR16 0 456.121 -11.702 117.067 -3LQ C04 C CR6 0 454.975 -12.318 117.524 -3LQ C05 C CR6 0 453.978 -12.701 116.619 -3LQ O0A O O2 0 454.784 -12.588 118.886 -3LQ O0B O O2 0 452.876 -13.318 117.150 -3LQ C0D C CH2 0 452.437 -14.537 116.544 -3LQ C0E C CH2 0 451.624 -15.303 117.555 -3LQ N0H N NR6 0 452.447 -15.920 118.618 -3LQ C0K C CR6 0 453.180 -17.065 118.320 -3LQ N0M N NR6 0 453.917 -17.574 119.366 -3LQ C0N C CR6 0 453.995 -17.074 120.654 -3LQ C0O C CR16 0 453.208 -15.894 120.881 -3LQ C0P C CR16 0 452.479 -15.373 119.876 -3LQ O0Q O O 0 453.187 -17.592 117.216 -3LQ O0S O O 0 454.701 -17.643 121.487 -3LQ CAH C CR6 0 455.027 -11.630 119.877 -3LQ CAI C CR66 0 455.589 -12.110 121.101 -3LQ CAY C CR16 0 455.901 -13.482 121.316 -3LQ CAZ C CR16 0 456.444 -13.899 122.505 -3LQ CBA C CR6 0 456.709 -12.992 123.544 -3LQ CBC C CSP 0 457.280 -13.453 124.783 -3LQ NBD N NSP 0 457.674 -13.809 125.802 -3LQ CBB C CR16 0 456.417 -11.654 123.365 -3LQ CAJ C CR66 0 455.855 -11.184 122.149 -3LQ CAK C CR16 0 455.548 -9.816 121.945 -3LQ CAL C CR16 0 455.009 -9.396 120.767 -3LQ CAM C CR16 0 454.740 -10.306 119.727 -3LQ H1 H H 0 453.487 -12.692 114.648 -3LQ H2 H H 0 455.423 -11.639 113.893 -3LQ H3 H H 0 457.070 -11.017 115.405 -3LQ H4 H H 0 456.792 -11.445 117.676 -3LQ H5 H H 0 453.213 -15.079 116.255 -3LQ H6 H H 0 451.880 -14.340 115.750 -3LQ H7 H H 0 451.118 -16.006 117.091 -3LQ H8 H H 0 450.971 -14.693 117.965 -3LQ H9 H H 0 454.392 -18.306 119.187 -3LQ H10 H H 0 453.203 -15.490 121.724 -3LQ H11 H H 0 451.974 -14.606 120.045 -3LQ H12 H H 0 455.736 -14.115 120.639 -3LQ H13 H H 0 456.643 -14.816 122.624 -3LQ H14 H H 0 456.593 -11.038 124.060 -3LQ H15 H H 0 455.719 -9.192 122.632 -3LQ H16 H H 0 454.810 -8.486 120.644 -3LQ H17 H H 0 454.369 -9.990 118.922 +3LQ C00 C1 C CR16 0 454.408 -12.737 115.227 +3LQ C01 C2 C CR16 0 455.348 -11.868 114.693 +3LQ C02 C3 C CR16 0 456.143 -11.126 115.514 +3LQ C03 C4 C CR16 0 456.022 -11.244 116.888 +3LQ C04 C5 C CR6 0 455.055 -12.068 117.429 +3LQ C05 C6 C CR6 0 454.266 -12.877 116.607 +3LQ O0A O1 O O 0 454.927 -12.249 118.825 +3LQ O0B O2 O O 0 453.375 -13.681 117.278 +3LQ C0D C7 C CH2 0 452.442 -14.543 116.600 +3LQ C0E C8 C CH2 0 451.642 -15.283 117.650 +3LQ N0H N1 N NH0 0 452.455 -15.972 118.674 +3LQ C0K C9 C CR6 0 453.064 -17.183 118.351 +3LQ N0M N2 N NH1 0 453.794 -17.753 119.367 +3LQ C0N C10 C CR6 0 453.968 -17.256 120.644 +3LQ C0O C11 C CR16 0 453.297 -16.013 120.889 +3LQ C0P C12 C CR16 0 452.588 -15.439 119.926 +3LQ O0Q O3 O O 0 452.977 -17.711 117.252 +3LQ O0S O4 O O 0 454.653 -17.882 121.457 +3LQ CAH C13 C CR6 0 455.178 -11.374 119.916 +3LQ CAI C14 C CR66 0 455.581 -11.996 121.118 +3LQ CAY C15 C CR16 0 455.708 -13.400 121.277 +3LQ CAZ C16 C CR16 0 456.098 -13.932 122.473 +3LQ CBA C17 C CR6 0 456.383 -13.094 123.575 +3LQ CBC C18 C CSP 0 456.794 -13.681 124.827 +3LQ NBD N3 N NSP 0 457.120 -14.146 125.820 +3LQ CBB C19 C CR16 0 456.267 -11.737 123.458 +3LQ CAJ C20 C CR66 0 455.868 -11.162 122.231 +3LQ CAK C21 C CR16 0 455.749 -9.760 122.095 +3LQ CAL C22 C CR16 0 455.372 -9.213 120.916 +3LQ CAM C23 C CR16 0 455.097 -10.025 119.807 +3LQ H1 H1 H H 0 453.867 -13.241 114.643 +3LQ H2 H2 H H 0 455.435 -11.793 113.756 +3LQ H3 H3 H H 0 456.783 -10.536 115.149 +3LQ H4 H4 H H 0 456.569 -10.725 117.451 +3LQ H5 H5 H H 0 452.931 -15.184 116.028 +3LQ H6 H6 H H 0 451.842 -14.005 116.029 +3LQ H7 H7 H H 0 451.077 -15.944 117.202 +3LQ H8 H8 H H 0 451.043 -14.646 118.089 +3LQ H9 H9 H H 0 454.185 -18.509 119.177 +3LQ H10 H10 H H 0 453.364 -15.604 121.731 +3LQ H11 H11 H H 0 452.164 -14.628 120.113 +3LQ H12 H12 H H 0 455.522 -13.977 120.556 +3LQ H13 H13 H H 0 456.177 -14.869 122.561 +3LQ H14 H14 H H 0 456.460 -11.178 124.192 +3LQ H15 H15 H H 0 455.939 -9.203 122.833 +3LQ H16 H16 H H 0 455.296 -8.278 120.835 +3LQ H17 H17 H H 0 454.823 -9.630 118.997 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3LQ C00 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +3LQ C01 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +3LQ C02 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +3LQ C03 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +3LQ C04 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC[6a]){1|C<3>,2|H<1>} +3LQ C05 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,2|H<1>} +3LQ O0A O(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2) +3LQ O0B O(C[6a]C[6a]2)(CCHH) +3LQ C0D C(CN[6a]HH)(OC[6a])(H)2 +3LQ C0E C(N[6a]C[6a]2)(CHHO)(H)2 +3LQ N0H N[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CCHH){1|C<3>,2|H<1>} +3LQ C0K C[6a](N[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|O<1>} +3LQ N0M N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +3LQ C0N C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +3LQ C0O C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +3LQ C0P C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(H){1|N<3>,2|O<1>} +3LQ O0Q O(C[6a]N[6a]2) +3LQ O0S O(C[6a]C[6a]N[6a]) +3LQ CAH C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OC[6a]){2|H<1>,3|C<3>} +3LQ CAI C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]O){2|C<3>,4|H<1>} +3LQ CAY C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|O<2>,3|C<3>} +3LQ CAZ C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +3LQ CBA C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CN){1|H<1>,2|C<3>} +3LQ CBC C(C[6a]C[6a]2)(N) +3LQ NBD N(CC[6a]) +3LQ CBB C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +3LQ CAJ C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{1|C<2>,1|O<2>,2|C<3>,2|H<1>} +3LQ CAK C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +3LQ CAL C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|O<2>,2|C<3>} +3LQ CAM C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +3LQ H1 H(C[6a]C[6a]2) +3LQ H2 H(C[6a]C[6a]2) +3LQ H3 H(C[6a]C[6a]2) +3LQ H4 H(C[6a]C[6a]2) +3LQ H5 H(CCHO) +3LQ H6 H(CCHO) +3LQ H7 H(CN[6a]CH) +3LQ H8 H(CN[6a]CH) +3LQ H9 H(N[6a]C[6a]2) +3LQ H10 H(C[6a]C[6a]2) +3LQ H11 H(C[6a]C[6a]N[6a]) +3LQ H12 H(C[6a]C[6a,6a]C[6a]) +3LQ H13 H(C[6a]C[6a]2) +3LQ H14 H(C[6a]C[6a,6a]C[6a]) +3LQ H15 H(C[6a]C[6a,6a]C[6a]) +3LQ H16 H(C[6a]C[6a]2) +3LQ H17 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3LQ C00 C01 DOUBLE y 1.390 0.0100 1.390 0.0100 -3LQ C01 C02 SINGLE y 1.373 0.0107 1.373 0.0107 -3LQ C00 C05 SINGLE y 1.386 0.0100 1.386 0.0100 -3LQ C02 C03 DOUBLE y 1.390 0.0100 1.390 0.0100 -3LQ C0K O0Q DOUBLE n 1.222 0.0104 1.222 0.0104 -3LQ O0B C0D SINGLE n 1.427 0.0103 1.427 0.0103 -3LQ C0D C0E SINGLE n 1.504 0.0170 1.504 0.0170 -3LQ C05 O0B SINGLE n 1.367 0.0100 1.367 0.0100 -3LQ C04 C05 DOUBLE y 1.392 0.0100 1.392 0.0100 -3LQ C03 C04 SINGLE y 1.372 0.0100 1.372 0.0100 -3LQ C04 O0A SINGLE n 1.393 0.0126 1.393 0.0126 -3LQ C0E N0H SINGLE n 1.471 0.0138 1.471 0.0138 -3LQ N0H C0K SINGLE y 1.383 0.0100 1.383 0.0100 -3LQ C0K N0M SINGLE y 1.373 0.0104 1.373 0.0104 -3LQ N0H C0P SINGLE y 1.367 0.0110 1.367 0.0110 -3LQ N0M C0N SINGLE y 1.381 0.0100 1.381 0.0100 -3LQ O0A CAH SINGLE n 1.385 0.0153 1.385 0.0153 -3LQ CAH CAM DOUBLE y 1.355 0.0100 1.355 0.0100 -3LQ CAL CAM SINGLE y 1.403 0.0115 1.403 0.0115 -3LQ C0O C0P DOUBLE y 1.343 0.0119 1.343 0.0119 -3LQ C0N O0S DOUBLE n 1.231 0.0100 1.231 0.0100 -3LQ C0N C0O SINGLE y 1.434 0.0100 1.434 0.0100 -3LQ CAH CAI SINGLE y 1.417 0.0120 1.417 0.0120 -3LQ CAK CAL DOUBLE y 1.359 0.0106 1.359 0.0106 -3LQ CAI CAY DOUBLE y 1.415 0.0122 1.415 0.0122 -3LQ CAI CAJ SINGLE y 1.417 0.0100 1.417 0.0100 -3LQ CAY CAZ SINGLE y 1.366 0.0125 1.366 0.0125 -3LQ CAJ CAK SINGLE y 1.415 0.0105 1.415 0.0105 -3LQ CBB CAJ DOUBLE y 1.415 0.0115 1.415 0.0115 -3LQ CAZ CBA DOUBLE y 1.399 0.0124 1.399 0.0124 -3LQ CBA CBB SINGLE y 1.378 0.0100 1.378 0.0100 -3LQ CBA CBC SINGLE n 1.440 0.0102 1.440 0.0102 -3LQ CBC NBD TRIPLE n 1.149 0.0200 1.149 0.0200 -3LQ C00 H1 SINGLE n 1.082 0.0130 0.942 0.0174 -3LQ C01 H2 SINGLE n 1.082 0.0130 0.943 0.0183 -3LQ C02 H3 SINGLE n 1.082 0.0130 0.943 0.0183 -3LQ C03 H4 SINGLE n 1.082 0.0130 0.942 0.0174 -3LQ C0D H5 SINGLE n 1.089 0.0100 0.990 0.0100 -3LQ C0D H6 SINGLE n 1.089 0.0100 0.990 0.0100 -3LQ C0E H7 SINGLE n 1.089 0.0100 0.983 0.0100 -3LQ C0E H8 SINGLE n 1.089 0.0100 0.983 0.0100 -3LQ N0M H9 SINGLE n 1.016 0.0100 0.889 0.0200 -3LQ C0O H10 SINGLE n 1.082 0.0130 0.935 0.0100 -3LQ C0P H11 SINGLE n 1.082 0.0130 0.933 0.0100 -3LQ CAY H12 SINGLE n 1.082 0.0130 0.943 0.0175 -3LQ CAZ H13 SINGLE n 1.082 0.0130 0.945 0.0184 -3LQ CBB H14 SINGLE n 1.082 0.0130 0.945 0.0162 -3LQ CAK H15 SINGLE n 1.082 0.0130 0.944 0.0192 -3LQ CAL H16 SINGLE n 1.082 0.0130 0.940 0.0144 -3LQ CAM H17 SINGLE n 1.082 0.0130 0.942 0.0143 +3LQ C00 C01 DOUBLE y 1.389 0.0128 1.389 0.0128 +3LQ C01 C02 SINGLE y 1.371 0.0139 1.371 0.0139 +3LQ C00 C05 SINGLE y 1.386 0.0102 1.386 0.0102 +3LQ C02 C03 DOUBLE y 1.389 0.0128 1.389 0.0128 +3LQ C0K O0Q DOUBLE n 1.221 0.0110 1.221 0.0110 +3LQ O0B C0D SINGLE n 1.431 0.0120 1.431 0.0120 +3LQ C0D C0E SINGLE n 1.508 0.0133 1.508 0.0133 +3LQ C05 O0B SINGLE n 1.366 0.0103 1.366 0.0103 +3LQ C04 C05 DOUBLE y 1.391 0.0100 1.391 0.0100 +3LQ C03 C04 SINGLE y 1.373 0.0138 1.373 0.0138 +3LQ C04 O0A SINGLE n 1.386 0.0185 1.386 0.0185 +3LQ C0E N0H SINGLE n 1.472 0.0100 1.472 0.0100 +3LQ N0H C0K SINGLE y 1.381 0.0163 1.381 0.0163 +3LQ C0K N0M SINGLE y 1.375 0.0100 1.375 0.0100 +3LQ N0H C0P SINGLE y 1.364 0.0100 1.364 0.0100 +3LQ N0M C0N SINGLE y 1.382 0.0100 1.382 0.0100 +3LQ O0A CAH SINGLE n 1.400 0.0154 1.400 0.0154 +3LQ CAH CAM DOUBLE y 1.352 0.0100 1.352 0.0100 +3LQ CAL CAM SINGLE y 1.404 0.0107 1.404 0.0107 +3LQ C0O C0P DOUBLE y 1.327 0.0100 1.327 0.0100 +3LQ C0N O0S DOUBLE n 1.233 0.0100 1.233 0.0100 +3LQ C0N C0O SINGLE y 1.435 0.0100 1.435 0.0100 +3LQ CAH CAI SINGLE y 1.403 0.0121 1.403 0.0121 +3LQ CAK CAL DOUBLE y 1.359 0.0118 1.359 0.0118 +3LQ CAI CAY DOUBLE y 1.416 0.0110 1.416 0.0110 +3LQ CAI CAJ SINGLE y 1.418 0.0100 1.418 0.0100 +3LQ CAY CAZ SINGLE y 1.364 0.0100 1.364 0.0100 +3LQ CAJ CAK SINGLE y 1.415 0.0121 1.415 0.0121 +3LQ CBB CAJ DOUBLE y 1.413 0.0100 1.413 0.0100 +3LQ CAZ CBA DOUBLE y 1.414 0.0100 1.414 0.0100 +3LQ CBA CBB SINGLE y 1.368 0.0100 1.368 0.0100 +3LQ CBA CBC SINGLE n 1.443 0.0100 1.443 0.0100 +3LQ CBC NBD TRIPLE n 1.143 0.0104 1.143 0.0104 +3LQ C00 H1 SINGLE n 1.085 0.0150 0.943 0.0190 +3LQ C01 H2 SINGLE n 1.085 0.0150 0.944 0.0200 +3LQ C02 H3 SINGLE n 1.085 0.0150 0.944 0.0200 +3LQ C03 H4 SINGLE n 1.085 0.0150 0.943 0.0190 +3LQ C0D H5 SINGLE n 1.092 0.0100 0.988 0.0100 +3LQ C0D H6 SINGLE n 1.092 0.0100 0.988 0.0100 +3LQ C0E H7 SINGLE n 1.092 0.0100 0.978 0.0135 +3LQ C0E H8 SINGLE n 1.092 0.0100 0.978 0.0135 +3LQ N0M H9 SINGLE n 1.013 0.0120 0.872 0.0200 +3LQ C0O H10 SINGLE n 1.085 0.0150 0.939 0.0100 +3LQ C0P H11 SINGLE n 1.085 0.0150 0.934 0.0100 +3LQ CAY H12 SINGLE n 1.085 0.0150 0.943 0.0114 +3LQ CAZ H13 SINGLE n 1.085 0.0150 0.944 0.0182 +3LQ CBB H14 SINGLE n 1.085 0.0150 0.943 0.0157 +3LQ CAK H15 SINGLE n 1.085 0.0150 0.944 0.0200 +3LQ CAL H16 SINGLE n 1.085 0.0150 0.941 0.0182 +3LQ CAM H17 SINGLE n 1.085 0.0150 0.943 0.0158 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -135,87 +188,88 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3LQ C01 C00 C05 120.251 1.50 -3LQ C01 C00 H1 120.019 1.50 -3LQ C05 C00 H1 119.730 1.50 -3LQ C00 C01 C02 120.648 1.50 -3LQ C00 C01 H2 119.492 1.50 -3LQ C02 C01 H2 119.861 1.50 -3LQ C01 C02 C03 120.648 1.50 -3LQ C01 C02 H3 119.861 1.50 -3LQ C03 C02 H3 119.492 1.50 -3LQ C02 C03 C04 119.955 1.50 -3LQ C02 C03 H4 120.092 1.50 -3LQ C04 C03 H4 119.953 1.50 -3LQ C05 C04 C03 119.680 1.50 -3LQ C05 C04 O0A 119.669 2.23 -3LQ C03 C04 O0A 120.651 3.00 -3LQ C00 C05 O0B 124.866 1.50 -3LQ C00 C05 C04 118.818 1.50 -3LQ O0B C05 C04 116.316 2.33 -3LQ C04 O0A CAH 118.135 1.83 -3LQ C0D O0B C05 117.255 1.53 -3LQ O0B C0D C0E 107.560 1.73 -3LQ O0B C0D H5 109.991 1.50 -3LQ O0B C0D H6 109.991 1.50 -3LQ C0E C0D H5 109.619 1.50 -3LQ C0E C0D H6 109.619 1.50 -3LQ H5 C0D H6 108.319 1.50 -3LQ C0D C0E N0H 112.567 1.89 -3LQ C0D C0E H7 109.062 1.50 -3LQ C0D C0E H8 109.062 1.50 -3LQ N0H C0E H7 108.980 1.50 -3LQ N0H C0E H8 108.980 1.50 -3LQ H7 C0E H8 107.833 1.50 -3LQ C0E N0H C0K 118.165 1.50 -3LQ C0E N0H C0P 120.778 1.50 -3LQ C0K N0H C0P 121.057 1.50 -3LQ O0Q C0K N0H 122.932 1.50 -3LQ O0Q C0K N0M 122.187 1.50 -3LQ N0H C0K N0M 114.881 1.50 -3LQ C0K N0M C0N 126.946 1.50 -3LQ C0K N0M H9 115.970 1.50 -3LQ C0N N0M H9 117.080 1.73 -3LQ N0M C0N O0S 119.489 1.50 -3LQ N0M C0N C0O 114.483 1.50 -3LQ O0S C0N C0O 126.028 1.50 -3LQ C0P C0O C0N 119.971 1.50 -3LQ C0P C0O H10 120.072 1.50 -3LQ C0N C0O H10 119.958 1.50 -3LQ N0H C0P C0O 122.666 1.50 -3LQ N0H C0P H11 118.649 1.50 -3LQ C0O C0P H11 118.685 1.50 -3LQ O0A CAH CAM 123.092 2.15 -3LQ O0A CAH CAI 116.382 1.66 -3LQ CAM CAH CAI 120.526 1.50 -3LQ CAH CAI CAY 121.607 1.50 -3LQ CAH CAI CAJ 118.988 1.50 -3LQ CAY CAI CAJ 119.405 1.50 -3LQ CAI CAY CAZ 120.764 1.50 -3LQ CAI CAY H12 119.693 1.50 -3LQ CAZ CAY H12 119.542 1.50 -3LQ CAY CAZ CBA 120.912 1.50 -3LQ CAY CAZ H13 119.370 1.50 -3LQ CBA CAZ H13 119.718 1.50 -3LQ CAZ CBA CBB 118.967 1.50 -3LQ CAZ CBA CBC 120.542 1.50 -3LQ CBB CBA CBC 120.490 1.50 -3LQ CBA CBC NBD 177.968 1.50 -3LQ CAJ CBB CBA 120.680 1.50 -3LQ CAJ CBB H14 119.397 1.50 -3LQ CBA CBB H14 119.923 1.50 -3LQ CAI CAJ CAK 118.669 1.50 -3LQ CAI CAJ CBB 119.271 1.50 -3LQ CAK CAJ CBB 122.060 1.50 -3LQ CAL CAK CAJ 120.836 1.50 -3LQ CAL CAK H15 119.696 1.50 -3LQ CAJ CAK H15 119.468 1.50 -3LQ CAM CAL CAK 121.035 1.50 -3LQ CAM CAL H16 119.262 1.50 -3LQ CAK CAL H16 119.704 1.50 -3LQ CAH CAM CAL 119.947 1.50 -3LQ CAH CAM H17 120.178 1.50 -3LQ CAL CAM H17 119.875 1.50 +3LQ C01 C00 C05 120.069 1.50 +3LQ C01 C00 H1 120.131 1.50 +3LQ C05 C00 H1 119.799 1.50 +3LQ C00 C01 C02 120.473 1.50 +3LQ C00 C01 H2 119.569 1.50 +3LQ C02 C01 H2 119.959 1.50 +3LQ C01 C02 C03 120.473 1.50 +3LQ C01 C02 H3 119.959 1.50 +3LQ C03 C02 H3 119.569 1.50 +3LQ C02 C03 C04 119.598 1.50 +3LQ C02 C03 H4 120.249 1.50 +3LQ C04 C03 H4 120.153 1.50 +3LQ C05 C04 C03 120.885 1.50 +3LQ C05 C04 O0A 118.936 3.00 +3LQ C03 C04 O0A 120.179 3.00 +3LQ C00 C05 O0B 125.009 2.84 +3LQ C00 C05 C04 118.502 1.50 +3LQ O0B C05 C04 116.489 1.50 +3LQ C04 O0A CAH 117.700 3.00 +3LQ C0D O0B C05 117.353 2.02 +3LQ O0B C0D C0E 106.136 1.50 +3LQ O0B C0D H5 109.849 1.50 +3LQ O0B C0D H6 109.849 1.50 +3LQ C0E C0D H5 110.465 1.50 +3LQ C0E C0D H6 110.465 1.50 +3LQ H5 C0D H6 108.657 1.50 +3LQ C0D C0E N0H 112.456 2.03 +3LQ C0D C0E H7 109.172 1.50 +3LQ C0D C0E H8 109.172 1.50 +3LQ N0H C0E H7 108.972 1.50 +3LQ N0H C0E H8 108.972 1.50 +3LQ H7 C0E H8 107.892 1.50 +3LQ C0E N0H C0K 118.246 1.50 +3LQ C0E N0H C0P 120.745 1.50 +3LQ C0K N0H C0P 121.008 1.50 +3LQ O0Q C0K N0H 122.959 1.50 +3LQ O0Q C0K N0M 122.243 1.50 +3LQ N0H C0K N0M 114.799 1.50 +3LQ C0K N0M C0N 126.957 1.50 +3LQ C0K N0M H9 115.864 2.73 +3LQ C0N N0M H9 117.183 3.00 +3LQ N0M C0N O0S 119.668 1.50 +3LQ N0M C0N C0O 114.496 1.50 +3LQ O0S C0N C0O 125.836 1.50 +3LQ C0P C0O C0N 119.994 1.50 +3LQ C0P C0O H10 120.078 1.50 +3LQ C0N C0O H10 119.928 1.50 +3LQ N0H C0P C0O 122.741 1.50 +3LQ N0H C0P H11 118.629 1.50 +3LQ C0O C0P H11 118.630 1.50 +3LQ O0A CAH CAM 121.199 3.00 +3LQ O0A CAH CAI 116.549 2.87 +3LQ CAM CAH CAI 122.252 1.50 +3LQ CAH CAI CAY 123.381 1.94 +3LQ CAH CAI CAJ 117.409 1.50 +3LQ CAY CAI CAJ 119.211 1.50 +3LQ CAI CAY CAZ 120.146 1.50 +3LQ CAI CAY H12 120.021 1.50 +3LQ CAZ CAY H12 119.833 1.50 +3LQ CAY CAZ CBA 120.011 1.50 +3LQ CAY CAZ H13 119.745 1.50 +3LQ CBA CAZ H13 120.243 1.50 +3LQ CAZ CBA CBB 120.288 1.50 +3LQ CAZ CBA CBC 119.438 1.50 +3LQ CBB CBA CBC 120.273 1.50 +3LQ CBA CBC NBD 180.000 3.00 +3LQ CAJ CBB CBA 120.333 1.50 +3LQ CAJ CBB H14 119.456 1.50 +3LQ CBA CBB H14 120.212 1.50 +3LQ CAI CAJ CAK 118.682 1.50 +3LQ CAI CAJ CBB 120.011 1.50 +3LQ CAK CAJ CBB 121.308 1.50 +3LQ CAL CAK CAJ 120.871 1.50 +3LQ CAL CAK H15 119.683 1.50 +3LQ CAJ CAK H15 119.446 1.50 +3LQ CAM CAL CAK 121.041 1.50 +3LQ CAM CAL H16 119.245 1.50 +3LQ CAK CAL H16 119.713 1.50 +3LQ CAH CAM CAL 119.746 1.50 +3LQ CAH CAM H17 120.258 1.50 +3LQ CAL CAM H17 119.997 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -226,102 +280,140 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3LQ const_sp2_sp2_1 C05 C00 C01 C02 0.000 5.0 2 -3LQ const_82 C01 C00 C05 O0B 180.000 10.0 2 -3LQ const_24 O0Q C0K N0H C0E 0.000 10.0 2 -3LQ const_86 C0O C0P N0H C0E 180.000 10.0 2 -3LQ const_27 O0Q C0K N0M C0N 180.000 10.0 2 -3LQ const_31 O0S C0N N0M C0K 180.000 10.0 2 -3LQ const_35 O0S C0N C0O C0P 180.000 10.0 2 -3LQ const_37 C0N C0O C0P N0H 0.000 10.0 2 -3LQ const_92 O0A CAH CAI CAY 0.000 10.0 2 -3LQ const_43 O0A CAH CAM CAL 180.000 10.0 2 -3LQ const_63 CAH CAI CAY CAZ 180.000 10.0 2 -3LQ const_57 CAH CAI CAJ CAK 0.000 10.0 2 -3LQ const_sp2_sp2_5 C00 C01 C02 C03 0.000 5.0 2 -3LQ const_65 CAI CAY CAZ CBA 0.000 10.0 2 -3LQ const_70 CAY CAZ CBA CBC 180.000 10.0 2 -3LQ other_tor_1 NBD CBC CBA CAZ 90.000 10.0 1 -3LQ const_75 CBC CBA CBB CAJ 180.000 10.0 2 -3LQ const_77 CAI CAJ CBB CBA 0.000 10.0 2 -3LQ const_53 CAI CAJ CAK CAL 0.000 10.0 2 -3LQ const_49 CAJ CAK CAL CAM 0.000 10.0 2 -3LQ const_45 CAK CAL CAM CAH 0.000 10.0 2 -3LQ const_sp2_sp2_9 C01 C02 C03 C04 0.000 5.0 2 -3LQ const_14 C02 C03 C04 O0A 180.000 10.0 2 -3LQ const_20 O0A C04 C05 O0B 0.000 10.0 2 -3LQ sp2_sp2_3 C05 C04 O0A CAH 180.000 5.0 2 -3LQ sp2_sp2_1 C00 C05 O0B C0D 180.000 5.0 2 -3LQ sp2_sp2_5 CAM CAH O0A C04 180.000 5.0 2 -3LQ sp3_sp3_1 C0E C0D O0B C05 180.000 10.0 3 -3LQ sp3_sp3_4 O0B C0D C0E N0H 180.000 10.0 3 -3LQ sp2_sp3_2 C0K N0H C0E C0D -90.000 10.0 6 +3LQ const_0 C05 C00 C01 C02 0.000 0.0 1 +3LQ const_1 C01 C00 C05 O0B 180.000 0.0 1 +3LQ const_2 O0Q C0K N0H C0E 0.000 0.0 1 +3LQ const_3 C0O C0P N0H C0E 180.000 0.0 1 +3LQ const_4 O0Q C0K N0M C0N 180.000 0.0 1 +3LQ const_5 O0S C0N N0M C0K 180.000 0.0 1 +3LQ const_6 O0S C0N C0O C0P 180.000 0.0 1 +3LQ const_7 C0N C0O C0P N0H 0.000 0.0 1 +3LQ const_8 O0A CAH CAI CAY 0.000 0.0 1 +3LQ const_9 O0A CAH CAM CAL 180.000 0.0 1 +3LQ const_10 CAH CAI CAY CAZ 180.000 0.0 1 +3LQ const_11 CAH CAI CAJ CAK 0.000 0.0 1 +3LQ const_12 C00 C01 C02 C03 0.000 0.0 1 +3LQ const_13 CAI CAY CAZ CBA 0.000 0.0 1 +3LQ const_14 CAY CAZ CBA CBC 180.000 0.0 1 +3LQ const_15 CBC CBA CBB CAJ 180.000 0.0 1 +3LQ const_16 CAI CAJ CBB CBA 0.000 0.0 1 +3LQ const_17 CAI CAJ CAK CAL 0.000 0.0 1 +3LQ const_18 CAJ CAK CAL CAM 0.000 0.0 1 +3LQ const_19 CAK CAL CAM CAH 0.000 0.0 1 +3LQ const_20 C01 C02 C03 C04 0.000 0.0 1 +3LQ const_21 C02 C03 C04 O0A 180.000 0.0 1 +3LQ const_22 O0A C04 C05 O0B 0.000 0.0 1 +3LQ sp2_sp2_1 C05 C04 O0A CAH 180.000 5.0 2 +3LQ sp2_sp2_2 C00 C05 O0B C0D 180.000 5.0 2 +3LQ sp2_sp2_3 CAM CAH O0A C04 180.000 5.0 2 +3LQ sp2_sp3_1 C0E C0D O0B C05 180.000 20.0 3 +3LQ sp3_sp3_1 O0B C0D C0E N0H 180.000 10.0 3 +3LQ sp2_sp3_2 C0K N0H C0E C0D -90.000 20.0 6 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3LQ plan-1 CAH 0.020 -3LQ plan-1 CAI 0.020 -3LQ plan-1 CAJ 0.020 -3LQ plan-1 CAK 0.020 -3LQ plan-1 CAL 0.020 -3LQ plan-1 CAM 0.020 -3LQ plan-1 CAY 0.020 -3LQ plan-1 CAZ 0.020 -3LQ plan-1 CBA 0.020 -3LQ plan-1 CBB 0.020 -3LQ plan-1 CBC 0.020 -3LQ plan-1 H12 0.020 -3LQ plan-1 H13 0.020 -3LQ plan-1 H14 0.020 -3LQ plan-1 H15 0.020 -3LQ plan-1 H16 0.020 -3LQ plan-1 H17 0.020 -3LQ plan-1 O0A 0.020 -3LQ plan-2 C00 0.020 -3LQ plan-2 C01 0.020 -3LQ plan-2 C02 0.020 -3LQ plan-2 C03 0.020 -3LQ plan-2 C04 0.020 -3LQ plan-2 C05 0.020 -3LQ plan-2 H1 0.020 -3LQ plan-2 H2 0.020 -3LQ plan-2 H3 0.020 -3LQ plan-2 H4 0.020 -3LQ plan-2 O0A 0.020 -3LQ plan-2 O0B 0.020 -3LQ plan-3 C0E 0.020 -3LQ plan-3 C0K 0.020 -3LQ plan-3 C0N 0.020 -3LQ plan-3 C0O 0.020 -3LQ plan-3 C0P 0.020 -3LQ plan-3 H10 0.020 -3LQ plan-3 H11 0.020 -3LQ plan-3 H9 0.020 -3LQ plan-3 N0H 0.020 -3LQ plan-3 N0M 0.020 -3LQ plan-3 O0Q 0.020 -3LQ plan-3 O0S 0.020 +3LQ plan-1 C00 0.020 +3LQ plan-1 C01 0.020 +3LQ plan-1 C02 0.020 +3LQ plan-1 C03 0.020 +3LQ plan-1 C04 0.020 +3LQ plan-1 C05 0.020 +3LQ plan-1 H1 0.020 +3LQ plan-1 H2 0.020 +3LQ plan-1 H3 0.020 +3LQ plan-1 H4 0.020 +3LQ plan-1 O0A 0.020 +3LQ plan-1 O0B 0.020 +3LQ plan-2 C0E 0.020 +3LQ plan-2 C0K 0.020 +3LQ plan-2 C0N 0.020 +3LQ plan-2 C0O 0.020 +3LQ plan-2 C0P 0.020 +3LQ plan-2 H10 0.020 +3LQ plan-2 H11 0.020 +3LQ plan-2 H9 0.020 +3LQ plan-2 N0H 0.020 +3LQ plan-2 N0M 0.020 +3LQ plan-2 O0Q 0.020 +3LQ plan-2 O0S 0.020 +3LQ plan-3 CAH 0.020 +3LQ plan-3 CAI 0.020 +3LQ plan-3 CAJ 0.020 +3LQ plan-3 CAK 0.020 +3LQ plan-3 CAL 0.020 +3LQ plan-3 CAM 0.020 +3LQ plan-3 CAY 0.020 +3LQ plan-3 CBB 0.020 +3LQ plan-3 H15 0.020 +3LQ plan-3 H16 0.020 +3LQ plan-3 H17 0.020 +3LQ plan-3 O0A 0.020 +3LQ plan-4 CAH 0.020 +3LQ plan-4 CAI 0.020 +3LQ plan-4 CAJ 0.020 +3LQ plan-4 CAK 0.020 +3LQ plan-4 CAY 0.020 +3LQ plan-4 CAZ 0.020 +3LQ plan-4 CBA 0.020 +3LQ plan-4 CBB 0.020 +3LQ plan-4 CBC 0.020 +3LQ plan-4 H12 0.020 +3LQ plan-4 H13 0.020 +3LQ plan-4 H14 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3LQ ring-1 C00 YES +3LQ ring-1 C01 YES +3LQ ring-1 C02 YES +3LQ ring-1 C03 YES +3LQ ring-1 C04 YES +3LQ ring-1 C05 YES +3LQ ring-2 N0H YES +3LQ ring-2 C0K YES +3LQ ring-2 N0M YES +3LQ ring-2 C0N YES +3LQ ring-2 C0O YES +3LQ ring-2 C0P YES +3LQ ring-3 CAH YES +3LQ ring-3 CAI YES +3LQ ring-3 CAJ YES +3LQ ring-3 CAK YES +3LQ ring-3 CAL YES +3LQ ring-3 CAM YES +3LQ ring-4 CAI YES +3LQ ring-4 CAY YES +3LQ ring-4 CAZ YES +3LQ ring-4 CBA YES +3LQ ring-4 CBB YES +3LQ ring-4 CAJ YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3LQ SMILES ACDLabs 12.01 N#Cc1ccc4c(c1)cccc4Oc3ccccc3OCCN2C=CC(=O)NC2=O -3LQ InChI InChI 1.03 InChI=1S/C23H17N3O4/c24-15-16-8-9-18-17(14-16)4-3-7-19(18)30-21-6-2-1-5-20(21)29-13-12-26-11-10-22(27)25-23(26)28/h1-11,14H,12-13H2,(H,25,27,28) -3LQ InChIKey InChI 1.03 OGMGBCQZVDVHAE-UHFFFAOYSA-N -3LQ SMILES_CANONICAL CACTVS 3.385 O=C1NC(=O)N(CCOc2ccccc2Oc3cccc4cc(ccc34)C#N)C=C1 -3LQ SMILES CACTVS 3.385 O=C1NC(=O)N(CCOc2ccccc2Oc3cccc4cc(ccc34)C#N)C=C1 -3LQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3cccc4c3ccc(c4)C#N -3LQ SMILES "OpenEye OEToolkits" 1.9.2 c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3cccc4c3ccc(c4)C#N +3LQ SMILES ACDLabs 12.01 "N#Cc1ccc4c(c1)cccc4Oc3ccccc3OCCN2C=CC(=O)NC2=O" +3LQ InChI InChI 1.03 "InChI=1S/C23H17N3O4/c24-15-16-8-9-18-17(14-16)4-3-7-19(18)30-21-6-2-1-5-20(21)29-13-12-26-11-10-22(27)25-23(26)28/h1-11,14H,12-13H2,(H,25,27,28)" +3LQ InChIKey InChI 1.03 OGMGBCQZVDVHAE-UHFFFAOYSA-N +3LQ SMILES_CANONICAL CACTVS 3.385 "O=C1NC(=O)N(CCOc2ccccc2Oc3cccc4cc(ccc34)C#N)C=C1" +3LQ SMILES CACTVS 3.385 "O=C1NC(=O)N(CCOc2ccccc2Oc3cccc4cc(ccc34)C#N)C=C1" +3LQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3cccc4c3ccc(c4)C#N" +3LQ SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3cccc4c3ccc(c4)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3LQ acedrg 243 "dictionary generator" -3LQ acedrg_database 11 "data source" -3LQ rdkit 2017.03.2 "Chemoinformatics tool" -3LQ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3LQ acedrg 326 "dictionary generator" +3LQ acedrg_database 12 "data source" +3LQ rdkit 2023.03.3 "Chemoinformatics tool" +3LQ servalcat 0.4.120 'optimization tool' diff --git a/3/3M8.cif b/3/3M8.cif index dc8549da9..a78d7193a 100644 --- a/3/3M8.cif +++ b/3/3M8.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,79 +7,111 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3M8 3M8 "2-[(2-cyano-3-fluoro-5-hydroxyphenyl)sulfanyl]ethanesulfonic acid" NON-POLYMER 25 17 . -# +3M8 3M8 "2-[(2-cyano-3-fluoro-5-hydroxyphenyl)sulfanyl]ethanesulfonic acid" NON-POLYMER 25 17 . + data_comp_3M8 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3M8 OAQ O OH1 0 19.996 -5.247 -1.289 -3M8 SAN S S3 0 18.480 -5.314 -1.597 -3M8 OAO O O 0 17.826 -6.204 -0.681 -3M8 OAP O O 0 17.957 -3.989 -1.767 -3M8 CAM C CH2 0 18.426 -6.090 -3.188 -3M8 CAL C CH2 0 19.194 -7.400 -3.214 -3M8 SAK S S2 0 18.797 -8.340 -4.704 -3M8 CAB C CR6 0 17.100 -8.815 -4.888 -3M8 CAC C CR16 0 16.684 -10.000 -4.291 -3M8 CAD C CR6 0 15.362 -10.411 -4.400 -3M8 OAI O OH1 0 14.958 -11.587 -3.813 -3M8 CAE C CR16 0 14.439 -9.643 -5.101 -3M8 CAF C CR6 0 14.848 -8.456 -5.694 -3M8 FAH F F 0 13.944 -7.709 -6.378 -3M8 CAA C CR6 0 16.167 -8.029 -5.594 -3M8 CAG C CSP 0 16.550 -6.791 -6.226 -3M8 NAJ N NSP 0 16.856 -5.820 -6.758 -3M8 H8 H H 0 20.250 -5.939 -0.950 -3M8 H1 H H 0 18.813 -5.480 -3.855 -3M8 H2 H H 0 17.489 -6.263 -3.428 -3M8 H3 H H 0 18.965 -7.936 -2.430 -3M8 H4 H H 0 20.154 -7.225 -3.192 -3M8 H5 H H 0 17.304 -10.526 -3.814 -3M8 H6 H H 0 15.464 -11.986 -3.241 -3M8 H7 H H 0 13.544 -9.932 -5.169 +3M8 OAQ O1 O OH1 0 -4.954 0.818 1.319 +3M8 SAN S1 S S3 0 -3.503 1.050 0.998 +3M8 OAO O2 O O 0 -2.682 0.597 2.087 +3M8 OAP O3 O O 0 -3.318 2.393 0.521 +3M8 CAM C1 C CH2 0 -3.198 -0.039 -0.376 +3M8 CAL C2 C CH2 0 -1.775 0.046 -0.903 +3M8 SAK S2 S S2 0 -0.644 -1.058 -0.016 +3M8 CAB C3 C CR6 0 1.010 -0.527 -0.387 +3M8 CAC C4 C CR16 0 1.415 0.479 -1.259 +3M8 CAD C5 C CR6 0 2.763 0.767 -1.436 +3M8 OAI O4 O OH1 0 3.204 1.750 -2.280 +3M8 CAE C6 C CR16 0 3.734 0.051 -0.750 +3M8 CAF C7 C CR6 0 3.340 -0.939 0.101 +3M8 FAH F1 F F 0 4.285 -1.638 0.770 +3M8 CAA C8 C CR6 0 1.994 -1.250 0.298 +3M8 CAG C9 C CSP 0 1.632 -2.301 1.207 +3M8 NAJ N1 N NSP 0 1.346 -3.137 1.932 +3M8 H8 H8 H H 0 -5.156 0.005 1.589 +3M8 H1 H1 H H 0 -3.380 -0.947 -0.100 +3M8 H2 H2 H H 0 -3.810 0.182 -1.089 +3M8 H3 H3 H H 0 -1.764 -0.188 -1.849 +3M8 H4 H4 H H 0 -1.452 0.961 -0.821 +3M8 H5 H5 H H 0 0.773 0.976 -1.732 +3M8 H6 H6 H H 0 2.569 2.167 -2.683 +3M8 H7 H7 H H 0 4.636 0.243 -0.870 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3M8 OAQ O(SCOO)(H) +3M8 SAN S(CCHH)(OH)(O)2 +3M8 OAO O(SCOO) +3M8 OAP O(SCOO) +3M8 CAM C(CHHS)(SO3)(H)2 +3M8 CAL C(SC[6a])(CHHS)(H)2 +3M8 SAK S(C[6a]C[6a]2)(CCHH) +3M8 CAB C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,1|F<1>,1|O<2>} +3M8 CAC C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>} +3M8 CAD C[6a](C[6a]C[6a]H)2(OH){1|C<3>,1|F<1>,1|S<2>} +3M8 OAI O(C[6a]C[6a]2)(H) +3M8 CAE C[6a](C[6a]C[6a]F)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +3M8 CAF C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|C<3>,1|O<2>,1|S<2>} +3M8 FAH F(C[6a]C[6a]2) +3M8 CAA C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(CN){1|C<3>,2|H<1>} +3M8 CAG C(C[6a]C[6a]2)(N) +3M8 NAJ N(CC[6a]) +3M8 H8 H(OS) +3M8 H1 H(CCHS) +3M8 H2 H(CCHS) +3M8 H3 H(CCHS) +3M8 H4 H(CCHS) +3M8 H5 H(C[6a]C[6a]2) +3M8 H6 H(OC[6a]) +3M8 H7 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3M8 CAG NAJ TRIPLE n 1.149 0.0200 1.149 0.0200 -3M8 CAA CAG SINGLE n 1.440 0.0102 1.440 0.0102 -3M8 CAF FAH SINGLE n 1.357 0.0120 1.357 0.0120 -3M8 CAF CAA SINGLE y 1.385 0.0100 1.385 0.0100 -3M8 CAB CAA DOUBLE y 1.402 0.0133 1.402 0.0133 -3M8 CAE CAF DOUBLE y 1.380 0.0128 1.380 0.0128 -3M8 SAK CAB SINGLE n 1.772 0.0127 1.772 0.0127 -3M8 CAL SAK SINGLE n 1.809 0.0191 1.809 0.0191 -3M8 CAB CAC SINGLE y 1.388 0.0123 1.388 0.0123 -3M8 CAD CAE SINGLE y 1.386 0.0100 1.386 0.0100 -3M8 CAC CAD DOUBLE y 1.386 0.0100 1.386 0.0100 -3M8 CAD OAI SINGLE n 1.374 0.0155 1.374 0.0155 -3M8 CAM CAL SINGLE n 1.518 0.0123 1.518 0.0123 -3M8 SAN CAM SINGLE n 1.771 0.0119 1.771 0.0119 -3M8 SAN OAP DOUBLE n 1.435 0.0100 1.435 0.0100 -3M8 SAN OAO DOUBLE n 1.435 0.0100 1.435 0.0100 -3M8 OAQ SAN SINGLE n 1.549 0.0200 1.549 0.0200 -3M8 OAQ H8 SINGLE n 0.970 0.0120 0.811 0.0200 -3M8 CAM H1 SINGLE n 1.089 0.0100 0.983 0.0113 -3M8 CAM H2 SINGLE n 1.089 0.0100 0.983 0.0113 -3M8 CAL H3 SINGLE n 1.089 0.0100 0.977 0.0116 -3M8 CAL H4 SINGLE n 1.089 0.0100 0.977 0.0116 -3M8 CAC H5 SINGLE n 1.082 0.0130 0.943 0.0190 -3M8 OAI H6 SINGLE n 0.966 0.0059 0.861 0.0200 -3M8 CAE H7 SINGLE n 1.082 0.0130 0.943 0.0167 +3M8 CAG NAJ TRIPLE n 1.143 0.0104 1.143 0.0104 +3M8 CAA CAG SINGLE n 1.436 0.0100 1.436 0.0100 +3M8 CAF FAH SINGLE n 1.353 0.0124 1.353 0.0124 +3M8 CAF CAA SINGLE y 1.398 0.0124 1.398 0.0124 +3M8 CAB CAA DOUBLE y 1.401 0.0114 1.401 0.0114 +3M8 CAE CAF DOUBLE y 1.365 0.0106 1.365 0.0106 +3M8 SAK CAB SINGLE n 1.768 0.0121 1.768 0.0121 +3M8 CAL SAK SINGLE n 1.810 0.0100 1.810 0.0100 +3M8 CAB CAC SINGLE y 1.386 0.0108 1.386 0.0108 +3M8 CAD CAE SINGLE y 1.387 0.0105 1.387 0.0105 +3M8 CAC CAD DOUBLE y 1.386 0.0100 1.386 0.0100 +3M8 CAD OAI SINGLE n 1.365 0.0127 1.365 0.0127 +3M8 CAM CAL SINGLE n 1.516 0.0165 1.516 0.0165 +3M8 SAN CAM SINGLE n 1.777 0.0109 1.777 0.0109 +3M8 SAN OAP DOUBLE n 1.437 0.0100 1.437 0.0100 +3M8 SAN OAO DOUBLE n 1.437 0.0100 1.437 0.0100 +3M8 OAQ SAN SINGLE n 1.503 0.0200 1.503 0.0200 +3M8 OAQ H8 SINGLE n 0.972 0.0180 0.879 0.0200 +3M8 CAM H1 SINGLE n 1.092 0.0100 0.966 0.0200 +3M8 CAM H2 SINGLE n 1.092 0.0100 0.966 0.0200 +3M8 CAL H3 SINGLE n 1.092 0.0100 0.974 0.0140 +3M8 CAL H4 SINGLE n 1.092 0.0100 0.974 0.0140 +3M8 CAC H5 SINGLE n 1.085 0.0150 0.943 0.0164 +3M8 OAI H6 SINGLE n 0.966 0.0059 0.858 0.0200 +3M8 CAE H7 SINGLE n 1.085 0.0150 0.930 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -88,46 +119,47 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3M8 SAN OAQ H8 110.371 3.00 -3M8 CAM SAN OAP 106.916 1.50 -3M8 CAM SAN OAO 106.916 1.50 -3M8 CAM SAN OAQ 103.568 2.80 -3M8 OAP SAN OAO 119.289 2.60 -3M8 OAP SAN OAQ 110.306 2.80 -3M8 OAO SAN OAQ 110.306 2.80 -3M8 CAL CAM SAN 111.256 2.92 -3M8 CAL CAM H1 108.918 1.50 -3M8 CAL CAM H2 108.918 1.50 -3M8 SAN CAM H1 108.904 1.50 -3M8 SAN CAM H2 108.904 1.50 -3M8 H1 CAM H2 108.483 1.91 -3M8 SAK CAL CAM 112.239 3.00 -3M8 SAK CAL H3 109.066 1.50 -3M8 SAK CAL H4 109.066 1.50 -3M8 CAM CAL H3 109.954 1.50 -3M8 CAM CAL H4 109.954 1.50 -3M8 H3 CAL H4 107.979 1.50 -3M8 CAB SAK CAL 120.000 3.00 -3M8 CAA CAB SAK 119.976 2.83 -3M8 CAA CAB CAC 120.049 1.50 -3M8 SAK CAB CAC 119.976 2.83 -3M8 CAB CAC CAD 120.582 1.50 -3M8 CAB CAC H5 119.587 1.50 -3M8 CAD CAC H5 119.831 1.50 -3M8 CAE CAD CAC 120.371 1.50 -3M8 CAE CAD OAI 119.814 3.00 -3M8 CAC CAD OAI 119.814 3.00 -3M8 CAD OAI H6 120.000 3.00 -3M8 CAF CAE CAD 118.702 1.50 -3M8 CAF CAE H7 121.104 1.50 -3M8 CAD CAE H7 120.194 1.50 -3M8 FAH CAF CAA 119.977 1.50 -3M8 FAH CAF CAE 119.775 1.50 -3M8 CAA CAF CAE 120.248 1.50 -3M8 CAG CAA CAF 119.076 1.50 -3M8 CAG CAA CAB 120.875 2.36 -3M8 CAF CAA CAB 120.049 1.50 -3M8 NAJ CAG CAA 177.968 1.50 +3M8 SAN OAQ H8 114.950 3.00 +3M8 CAM SAN OAP 106.718 1.50 +3M8 CAM SAN OAO 106.718 1.50 +3M8 CAM SAN OAQ 102.407 3.00 +3M8 OAP SAN OAO 117.601 3.00 +3M8 OAP SAN OAQ 109.792 3.00 +3M8 OAO SAN OAQ 109.792 3.00 +3M8 CAL CAM SAN 110.778 3.00 +3M8 CAL CAM H1 108.938 1.50 +3M8 CAL CAM H2 108.938 1.50 +3M8 SAN CAM H1 108.786 1.50 +3M8 SAN CAM H2 108.786 1.50 +3M8 H1 CAM H2 107.813 3.00 +3M8 SAK CAL CAM 113.016 3.00 +3M8 SAK CAL H3 109.173 1.50 +3M8 SAK CAL H4 109.173 1.50 +3M8 CAM CAL H3 109.944 1.50 +3M8 CAM CAL H4 109.944 1.50 +3M8 H3 CAL H4 108.118 1.50 +3M8 CAB SAK CAL 103.573 1.50 +3M8 CAA CAB SAK 119.798 3.00 +3M8 CAA CAB CAC 119.112 1.50 +3M8 SAK CAB CAC 121.090 3.00 +3M8 CAB CAC CAD 120.200 1.50 +3M8 CAB CAC H5 119.806 1.50 +3M8 CAD CAC H5 119.994 1.50 +3M8 CAE CAD CAC 120.094 1.50 +3M8 CAE CAD OAI 119.344 3.00 +3M8 CAC CAD OAI 120.562 3.00 +3M8 CAD OAI H6 109.970 3.00 +3M8 CAF CAE CAD 118.618 1.50 +3M8 CAF CAE H7 120.748 1.50 +3M8 CAD CAE H7 120.634 1.50 +3M8 FAH CAF CAA 119.066 1.50 +3M8 FAH CAF CAE 118.710 1.50 +3M8 CAA CAF CAE 122.224 1.50 +3M8 CAG CAA CAF 119.726 1.99 +3M8 CAG CAA CAB 120.522 3.00 +3M8 CAF CAA CAB 119.752 1.50 +3M8 NAJ CAG CAA 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -138,19 +170,19 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3M8 sp3_sp3_24 H8 OAQ SAN CAM 60.000 10.0 3 -3M8 const_10 CAD CAE CAF FAH 180.000 10.0 2 -3M8 const_sp2_sp2_8 CAG CAA CAF FAH 0.000 5.0 2 -3M8 other_tor_1 NAJ CAG CAA CAF 90.000 10.0 1 -3M8 sp3_sp3_13 CAL CAM SAN OAP 180.000 10.0 3 -3M8 sp3_sp3_4 SAK CAL CAM SAN 180.000 10.0 3 -3M8 sp3_sp3_1 CAM CAL SAK CAB 180.000 10.0 3 -3M8 sp2_sp2_1 CAA CAB SAK CAL 180.000 5.0 2 -3M8 const_sp2_sp2_4 CAG CAA CAB SAK 0.000 5.0 2 -3M8 const_23 SAK CAB CAC CAD 180.000 10.0 2 -3M8 const_18 CAB CAC CAD OAI 180.000 10.0 2 -3M8 sp2_sp2_3 CAE CAD OAI H6 180.000 5.0 2 -3M8 const_15 OAI CAD CAE CAF 180.000 10.0 2 +3M8 sp3_sp3_1 H8 OAQ SAN CAM 60.000 10.0 3 +3M8 const_0 CAD CAE CAF FAH 180.000 0.0 1 +3M8 const_1 CAG CAA CAF FAH 0.000 0.0 1 +3M8 sp3_sp3_2 CAL CAM SAN OAP 180.000 10.0 3 +3M8 sp3_sp3_3 SAK CAL CAM SAN 180.000 10.0 3 +3M8 sp2_sp3_1 CAM CAL SAK CAB 180.000 20.0 3 +3M8 sp2_sp2_1 CAA CAB SAK CAL 180.000 5.0 2 +3M8 const_2 CAG CAA CAB SAK 0.000 0.0 1 +3M8 const_3 SAK CAB CAC CAD 180.000 0.0 1 +3M8 const_4 CAB CAC CAD OAI 180.000 0.0 1 +3M8 sp2_sp2_2 CAE CAD OAI H6 180.000 5.0 2 +3M8 const_5 OAI CAD CAE CAF 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -159,43 +191,58 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -3M8 chir_1 SAN OAP OAO OAQ both +3M8 chir_1 SAN OAP OAO OAQ both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3M8 plan-1 CAA 0.020 -3M8 plan-1 CAB 0.020 -3M8 plan-1 CAC 0.020 -3M8 plan-1 CAD 0.020 -3M8 plan-1 CAE 0.020 -3M8 plan-1 CAF 0.020 -3M8 plan-1 CAG 0.020 -3M8 plan-1 FAH 0.020 -3M8 plan-1 H5 0.020 -3M8 plan-1 H7 0.020 -3M8 plan-1 OAI 0.020 -3M8 plan-1 SAK 0.020 +3M8 plan-1 CAA 0.020 +3M8 plan-1 CAB 0.020 +3M8 plan-1 CAC 0.020 +3M8 plan-1 CAD 0.020 +3M8 plan-1 CAE 0.020 +3M8 plan-1 CAF 0.020 +3M8 plan-1 CAG 0.020 +3M8 plan-1 FAH 0.020 +3M8 plan-1 H5 0.020 +3M8 plan-1 H7 0.020 +3M8 plan-1 OAI 0.020 +3M8 plan-1 SAK 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3M8 ring-1 CAB YES +3M8 ring-1 CAC YES +3M8 ring-1 CAD YES +3M8 ring-1 CAE YES +3M8 ring-1 CAF YES +3M8 ring-1 CAA YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3M8 SMILES ACDLabs 12.01 O=S(=O)(O)CCSc1cc(O)cc(F)c1C#N -3M8 InChI InChI 1.03 InChI=1S/C9H8FNO4S2/c10-8-3-6(12)4-9(7(8)5-11)16-1-2-17(13,14)15/h3-4,12H,1-2H2,(H,13,14,15) -3M8 InChIKey InChI 1.03 ZFJOGPQOJAOGAK-UHFFFAOYSA-N -3M8 SMILES_CANONICAL CACTVS 3.385 Oc1cc(F)c(C#N)c(SCC[S](O)(=O)=O)c1 -3M8 SMILES CACTVS 3.385 Oc1cc(F)c(C#N)c(SCC[S](O)(=O)=O)c1 -3M8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1c(cc(c(c1F)C#N)SCCS(=O)(=O)O)O -3M8 SMILES "OpenEye OEToolkits" 1.9.2 c1c(cc(c(c1F)C#N)SCCS(=O)(=O)O)O +3M8 SMILES ACDLabs 12.01 "O=S(=O)(O)CCSc1cc(O)cc(F)c1C#N" +3M8 InChI InChI 1.03 "InChI=1S/C9H8FNO4S2/c10-8-3-6(12)4-9(7(8)5-11)16-1-2-17(13,14)15/h3-4,12H,1-2H2,(H,13,14,15)" +3M8 InChIKey InChI 1.03 ZFJOGPQOJAOGAK-UHFFFAOYSA-N +3M8 SMILES_CANONICAL CACTVS 3.385 "Oc1cc(F)c(C#N)c(SCC[S](O)(=O)=O)c1" +3M8 SMILES CACTVS 3.385 "Oc1cc(F)c(C#N)c(SCC[S](O)(=O)=O)c1" +3M8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1c(cc(c(c1F)C#N)SCCS(=O)(=O)O)O" +3M8 SMILES "OpenEye OEToolkits" 1.9.2 "c1c(cc(c(c1F)C#N)SCCS(=O)(=O)O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3M8 acedrg 243 "dictionary generator" -3M8 acedrg_database 11 "data source" -3M8 rdkit 2017.03.2 "Chemoinformatics tool" -3M8 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3M8 acedrg 326 "dictionary generator" +3M8 acedrg_database 12 "data source" +3M8 rdkit 2023.03.3 "Chemoinformatics tool" +3M8 servalcat 0.4.120 'optimization tool' diff --git a/3/3MN.cif b/3/3MN.cif index 348d9064a..3eeb4e35a 100644 --- a/3/3MN.cif +++ b/3/3MN.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,153 +7,220 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3MN 3MN 3-({3-[3-(1H-IMIDAZOL-1-YL)PROPYL]-5-METHYL-5-(1-NAPHTHYL)-2,4-DIOXOIMIDAZOLIDIN-1-YL}METHYL)BENZONITRILE NON-POLYMER 60 35 . -# +3MN 3MN "3-({3-[3-(1H-IMIDAZOL-1-YL)PROPYL]-5-METHYL-5-(1-NAPHTHYL)-2,4-DIOXOIMIDAZOLIDIN-1-YL}METHYL)BENZONITRILE" NON-POLYMER 60 35 . + data_comp_3MN -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3MN C2 C CH2 0 66.304 20.191 -1.344 -3MN N4 N NR5 0 66.006 20.462 0.063 -3MN C29 C CR15 0 66.505 19.815 1.135 -3MN C21 C CR15 0 65.161 21.421 0.553 -3MN C30 C CR15 0 65.196 21.304 1.897 -3MN N5 N NRD5 0 66.042 20.293 2.267 -3MN C1 C CH2 0 66.651 21.439 -2.144 -3MN C16 C CH2 0 67.810 22.240 -1.561 -3MN C18 C CR5 0 69.626 21.156 -0.143 -3MN N2 N NR5 0 70.773 20.441 -0.399 -3MN C14 C CT 0 70.863 20.034 -1.827 -3MN C4 C CR5 0 69.753 20.913 -2.420 -3MN N1 N NR5 0 69.033 21.443 -1.380 -3MN O1 O O 0 69.215 21.521 0.945 -3MN O2 O O 0 69.521 21.091 -3.602 -3MN C11 C CH2 0 71.748 20.081 0.626 -3MN C19 C CR6 0 71.457 18.761 1.298 -3MN C12 C CR16 0 72.223 17.639 1.011 -3MN C15 C CR6 0 71.958 16.422 1.629 -3MN C23 C CR16 0 70.922 16.319 2.548 -3MN C5 C CR16 0 70.161 17.435 2.838 -3MN C6 C CR16 0 70.425 18.650 2.219 -3MN C7 C CSP 0 72.759 15.276 1.315 -3MN N3 N NSP 0 73.368 14.334 1.065 -3MN C20 C CR16 0 74.136 19.532 -3.807 -3MN C13 C CR16 0 74.737 20.742 -3.766 -3MN C17 C CR66 0 74.131 21.828 -3.091 -3MN C24 C CR66 0 72.863 21.647 -2.441 -3MN C25 C CR6 0 72.235 20.337 -2.496 -3MN C26 C CR16 0 72.893 19.334 -3.177 -3MN C27 C CR16 0 74.776 23.090 -3.058 -3MN C8 C CR16 0 74.215 24.147 -2.417 -3MN C9 C CR16 0 72.978 23.997 -1.775 -3MN C10 C CR16 0 72.328 22.796 -1.785 -3MN C28 C CH3 0 70.370 18.590 -1.947 -3MN H21A H H 0 65.526 19.761 -1.753 -3MN H22 H H 0 67.049 19.560 -1.395 -3MN H29 H H 0 67.118 19.102 1.073 -3MN H21 H H 0 64.661 22.034 0.048 -3MN H30 H H 0 64.710 21.838 2.501 -3MN H11 H H 0 65.860 22.012 -2.188 -3MN H12A H H 0 66.877 21.172 -3.057 -3MN H161 H H 0 67.540 22.619 -0.699 -3MN H162 H H 0 68.019 22.983 -2.164 -3MN H111 H H 0 71.760 20.785 1.308 -3MN H112 H H 0 72.640 20.045 0.224 -3MN H12 H H 0 72.928 17.703 0.386 -3MN H23 H H 0 70.738 15.499 2.972 -3MN H5 H H 0 69.460 17.372 3.458 -3MN H6 H H 0 69.898 19.404 2.427 -3MN H20 H H 0 74.553 18.814 -4.263 -3MN H13 H H 0 75.571 20.866 -4.192 -3MN H26 H H 0 72.515 18.478 -3.232 -3MN H27 H H 0 75.609 23.196 -3.490 -3MN H8 H H 0 74.656 24.981 -2.404 -3MN H9 H H 0 72.591 24.735 -1.330 -3MN H10 H H 0 71.508 22.741 -1.348 -3MN H281 H H 0 70.232 18.367 -2.884 -3MN H282 H H 0 69.527 18.498 -1.469 -3MN H283 H H 0 71.024 17.984 -1.558 +3MN C2 C2 C CH2 0 66.935 18.750 -1.971 +3MN N4 N4 N NH0 0 66.360 18.989 -0.654 +3MN C29 C29 C CR15 0 66.884 18.579 0.515 +3MN C21 C21 C CR15 0 65.184 19.636 -0.348 +3MN C30 C30 C CR15 0 65.067 19.600 0.996 +3MN N5 N5 N N20 0 66.134 18.936 1.536 +3MN C1 C1 C CH2 0 67.010 19.964 -2.916 +3MN C16 C16 C CH2 0 67.838 21.157 -2.437 +3MN C18 C18 C CR5 0 69.608 20.780 -0.646 +3MN N2 N2 N NH0 0 70.937 20.383 -0.625 +3MN C14 C14 C CT 0 71.459 20.142 -1.995 +3MN C4 C4 C CR5 0 70.272 20.671 -2.844 +3MN N1 N1 N NH0 0 69.210 20.855 -1.996 +3MN O1 O1 O O 0 68.896 21.042 0.305 +3MN O2 O2 O O 0 70.268 20.854 -4.035 +3MN C11 C11 C CH2 0 71.721 20.243 0.610 +3MN C19 C19 C CR6 0 71.115 19.298 1.628 +3MN C12 C12 C CR16 0 71.112 17.929 1.403 +3MN C15 C15 C CR6 0 70.556 17.060 2.330 +3MN C23 C23 C CR16 0 69.994 17.550 3.496 +3MN C5 C5 C CR16 0 69.995 18.911 3.723 +3MN C6 C6 C CR16 0 70.552 19.780 2.799 +3MN C7 C7 C CSP 0 70.567 15.644 2.073 +3MN N3 N3 N NSP 0 70.576 14.519 1.869 +3MN C20 C20 C CR16 0 75.062 20.862 -3.263 +3MN C13 C13 C CR16 0 75.209 22.186 -3.078 +3MN C17 C17 C CR66 0 74.170 22.969 -2.532 +3MN C24 C24 C CR66 0 72.927 22.364 -2.162 +3MN C25 C25 C CR6 0 72.763 20.925 -2.362 +3MN C26 C26 C CR16 0 73.861 20.225 -2.913 +3MN C27 C27 C CR16 0 74.362 24.360 -2.353 +3MN C8 C8 C CR16 0 73.388 25.140 -1.832 +3MN C9 C9 C CR16 0 72.167 24.575 -1.463 +3MN C10 C10 C CR16 0 71.944 23.239 -1.620 +3MN C28 C28 C CH3 0 71.408 18.624 -2.256 +3MN H21A H21A H H 0 66.409 18.050 -2.410 +3MN H22 H22 H H 0 67.840 18.396 -1.853 +3MN H29 H29 H H 0 67.694 18.106 0.594 +3MN H21 H21 H H 0 64.588 20.034 -0.962 +3MN H30 H30 H H 0 64.360 19.970 1.491 +3MN H11 H11 H H 0 66.097 20.272 -3.088 +3MN H12A H12A H H 0 67.377 19.660 -3.772 +3MN H161 H161 H H 0 67.356 21.605 -1.706 +3MN H162 H162 H H 0 67.904 21.810 -3.168 +3MN H111 H111 H H 0 71.823 21.130 1.014 +3MN H112 H112 H H 0 72.617 19.919 0.379 +3MN H12 H12 H H 0 71.495 17.588 0.611 +3MN H23 H23 H H 0 69.616 16.963 4.130 +3MN H5 H5 H H 0 69.616 19.251 4.511 +3MN H6 H6 H H 0 70.542 20.709 2.967 +3MN H20 H20 H H 0 75.772 20.358 -3.631 +3MN H13 H13 H H 0 76.022 22.601 -3.318 +3MN H26 H26 H H 0 73.800 19.302 -3.058 +3MN H27 H27 H H 0 75.187 24.747 -2.600 +3MN H8 H8 H H 0 73.534 26.066 -1.719 +3MN H9 H9 H H 0 71.489 25.123 -1.101 +3MN H10 H10 H H 0 71.113 22.901 -1.364 +3MN H281 H281 H H 0 71.572 18.446 -3.199 +3MN H282 H282 H H 0 70.531 18.280 -2.009 +3MN H283 H283 H H 0 72.088 18.181 -1.720 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3MN C2 C(N[5a]C[5a]2)(CCHH)(H)2 +3MN N4 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH){1|H<1>} +3MN C29 C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>} +3MN C21 C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>} +3MN C30 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +3MN N5 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>} +3MN C1 C(CN[5a]HH)(CN[5]HH)(H)2 +3MN C16 C(N[5]C[5]2)(CCHH)(H)2 +3MN C18 C[5](N[5]C[5]C)2(O){1|C<3>,1|C<4>,1|O<1>} +3MN N2 N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(CC[6a]HH){1|C<4>,1|O<1>,2|C<3>} +3MN C14 C[5](C[6a]C[6a,6a]C[6a])(C[5]N[5]O)(N[5]C[5]C)(CH3){1|C<4>,1|H<1>,1|O<1>,3|C<3>} +3MN C4 C[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(O){1|C<4>,1|O<1>,2|C<3>} +3MN N1 N[5](C[5]C[5]O)(C[5]N[5]O)(CCHH){1|C<3>,2|C<4>} +3MN O1 O(C[5]N[5]2) +3MN O2 O(C[5]C[5]N[5]) +3MN C11 C(C[6a]C[6a]2)(N[5]C[5]2)(H)2 +3MN C19 C[6a](C[6a]C[6a]H)2(CN[5]HH){1|C<2>,1|C<3>,1|H<1>} +3MN C12 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +3MN C15 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|H<1>} +3MN C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +3MN C5 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|C<4>} +3MN C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +3MN C7 C(C[6a]C[6a]2)(N) +3MN N3 N(CC[6a]) +3MN C20 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<4>,2|C<3>} +3MN C13 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +3MN C17 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{1|C<4>,2|C<3>,3|H<1>} +3MN C24 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,1|N<3>,3|C<3>,4|H<1>} +3MN C25 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5]C[5]N[5]C)(C[6a]C[6a]H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>} +3MN C26 C[6a](C[6a]C[6a,6a]C[5])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>} +3MN C27 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +3MN C8 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +3MN C9 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +3MN C10 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +3MN C28 C(C[5]C[6a]C[5]N[5])(H)3 +3MN H21A H(CN[5a]CH) +3MN H22 H(CN[5a]CH) +3MN H29 H(C[5a]N[5a]2) +3MN H21 H(C[5a]C[5a]N[5a]) +3MN H30 H(C[5a]C[5a]N[5a]) +3MN H11 H(CCCH) +3MN H12A H(CCCH) +3MN H161 H(CN[5]CH) +3MN H162 H(CN[5]CH) +3MN H111 H(CC[6a]N[5]H) +3MN H112 H(CC[6a]N[5]H) +3MN H12 H(C[6a]C[6a]2) +3MN H23 H(C[6a]C[6a]2) +3MN H5 H(C[6a]C[6a]2) +3MN H6 H(C[6a]C[6a]2) +3MN H20 H(C[6a]C[6a]2) +3MN H13 H(C[6a]C[6a,6a]C[6a]) +3MN H26 H(C[6a]C[6a]2) +3MN H27 H(C[6a]C[6a,6a]C[6a]) +3MN H8 H(C[6a]C[6a]2) +3MN H9 H(C[6a]C[6a]2) +3MN H10 H(C[6a]C[6a,6a]C[6a]) +3MN H281 H(CC[5]HH) +3MN H282 H(CC[5]HH) +3MN H283 H(CC[5]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3MN C2 N4 SINGLE n 1.463 0.0100 1.463 0.0100 -3MN C2 C1 SINGLE n 1.520 0.0121 1.520 0.0121 -3MN N4 C29 SINGLE y 1.349 0.0138 1.349 0.0138 -3MN N4 C21 SINGLE y 1.368 0.0140 1.368 0.0140 -3MN C29 N5 DOUBLE y 1.314 0.0111 1.314 0.0111 -3MN C21 C30 DOUBLE y 1.349 0.0100 1.349 0.0100 -3MN C30 N5 SINGLE y 1.369 0.0102 1.369 0.0102 -3MN C1 C16 SINGLE n 1.523 0.0100 1.523 0.0100 -3MN C16 N1 SINGLE n 1.468 0.0100 1.468 0.0100 -3MN C18 N2 SINGLE n 1.369 0.0200 1.369 0.0200 -3MN C18 N1 SINGLE n 1.400 0.0100 1.400 0.0100 -3MN C18 O1 DOUBLE n 1.218 0.0105 1.218 0.0105 -3MN N2 C14 SINGLE n 1.475 0.0200 1.475 0.0200 -3MN N2 C11 SINGLE n 1.456 0.0100 1.456 0.0100 -3MN C14 C4 SINGLE n 1.534 0.0100 1.534 0.0100 -3MN C14 C25 SINGLE n 1.526 0.0130 1.526 0.0130 -3MN C14 C28 SINGLE n 1.527 0.0100 1.527 0.0100 -3MN C4 N1 SINGLE n 1.370 0.0131 1.370 0.0131 -3MN C4 O2 DOUBLE n 1.217 0.0100 1.217 0.0100 -3MN C11 C19 SINGLE n 1.508 0.0100 1.508 0.0100 -3MN C19 C12 DOUBLE y 1.385 0.0100 1.385 0.0100 -3MN C19 C6 SINGLE y 1.384 0.0106 1.384 0.0106 -3MN C12 C15 SINGLE y 1.389 0.0100 1.389 0.0100 -3MN C15 C23 DOUBLE y 1.384 0.0119 1.384 0.0119 -3MN C15 C7 SINGLE n 1.433 0.0140 1.433 0.0140 -3MN C23 C5 SINGLE y 1.377 0.0109 1.377 0.0109 -3MN C5 C6 DOUBLE y 1.383 0.0105 1.383 0.0105 -3MN C7 N3 TRIPLE n 1.149 0.0200 1.149 0.0200 -3MN C20 C13 DOUBLE y 1.356 0.0130 1.356 0.0130 -3MN C20 C26 SINGLE y 1.407 0.0100 1.407 0.0100 -3MN C13 C17 SINGLE y 1.415 0.0105 1.415 0.0105 -3MN C17 C24 DOUBLE y 1.425 0.0100 1.425 0.0100 -3MN C17 C27 SINGLE y 1.415 0.0105 1.415 0.0105 -3MN C24 C25 SINGLE y 1.433 0.0100 1.433 0.0100 -3MN C24 C10 SINGLE y 1.415 0.0100 1.415 0.0100 -3MN C25 C26 DOUBLE y 1.367 0.0100 1.367 0.0100 -3MN C27 C8 DOUBLE y 1.358 0.0118 1.358 0.0118 -3MN C8 C9 SINGLE y 1.402 0.0131 1.402 0.0131 -3MN C9 C10 DOUBLE y 1.363 0.0100 1.363 0.0100 -3MN C2 H21A SINGLE n 1.089 0.0100 0.978 0.0180 -3MN C2 H22 SINGLE n 1.089 0.0100 0.978 0.0180 -3MN C29 H29 SINGLE n 1.082 0.0130 0.942 0.0181 -3MN C21 H21 SINGLE n 1.082 0.0130 0.939 0.0102 -3MN C30 H30 SINGLE n 1.082 0.0130 0.941 0.0200 -3MN C1 H11 SINGLE n 1.089 0.0100 0.978 0.0100 -3MN C1 H12A SINGLE n 1.089 0.0100 0.978 0.0100 -3MN C16 H161 SINGLE n 1.089 0.0100 0.980 0.0125 -3MN C16 H162 SINGLE n 1.089 0.0100 0.980 0.0125 -3MN C11 H111 SINGLE n 1.089 0.0100 0.980 0.0167 -3MN C11 H112 SINGLE n 1.089 0.0100 0.980 0.0167 -3MN C12 H12 SINGLE n 1.082 0.0130 0.944 0.0123 -3MN C23 H23 SINGLE n 1.082 0.0130 0.941 0.0168 -3MN C5 H5 SINGLE n 1.082 0.0130 0.938 0.0101 -3MN C6 H6 SINGLE n 1.082 0.0130 0.944 0.0174 -3MN C20 H20 SINGLE n 1.082 0.0130 0.948 0.0200 -3MN C13 H13 SINGLE n 1.082 0.0130 0.944 0.0192 -3MN C26 H26 SINGLE n 1.082 0.0130 0.943 0.0200 -3MN C27 H27 SINGLE n 1.082 0.0130 0.944 0.0192 -3MN C8 H8 SINGLE n 1.082 0.0130 0.944 0.0184 -3MN C9 H9 SINGLE n 1.082 0.0130 0.944 0.0184 -3MN C10 H10 SINGLE n 1.082 0.0130 0.943 0.0180 -3MN C28 H281 SINGLE n 1.089 0.0100 0.973 0.0146 -3MN C28 H282 SINGLE n 1.089 0.0100 0.973 0.0146 -3MN C28 H283 SINGLE n 1.089 0.0100 0.973 0.0146 +3MN C2 N4 SINGLE n 1.453 0.0100 1.453 0.0100 +3MN C2 C1 SINGLE n 1.524 0.0200 1.524 0.0200 +3MN N4 C29 SINGLE y 1.345 0.0100 1.345 0.0100 +3MN N4 C21 SINGLE y 1.375 0.0100 1.375 0.0100 +3MN C29 N5 DOUBLE y 1.316 0.0199 1.316 0.0199 +3MN C21 C30 DOUBLE y 1.349 0.0100 1.349 0.0100 +3MN C30 N5 SINGLE y 1.369 0.0200 1.369 0.0200 +3MN C1 C16 SINGLE n 1.518 0.0192 1.518 0.0192 +3MN C16 N1 SINGLE n 1.466 0.0100 1.466 0.0100 +3MN C18 N2 SINGLE n 1.363 0.0200 1.363 0.0200 +3MN C18 N1 SINGLE n 1.405 0.0109 1.405 0.0109 +3MN C18 O1 DOUBLE n 1.213 0.0100 1.213 0.0100 +3MN N2 C14 SINGLE n 1.475 0.0130 1.475 0.0130 +3MN N2 C11 SINGLE n 1.461 0.0100 1.461 0.0100 +3MN C14 C4 SINGLE n 1.547 0.0124 1.547 0.0124 +3MN C14 C25 SINGLE n 1.527 0.0133 1.527 0.0133 +3MN C14 C28 SINGLE n 1.531 0.0100 1.531 0.0100 +3MN C4 N1 SINGLE n 1.364 0.0119 1.364 0.0119 +3MN C4 O2 DOUBLE n 1.203 0.0100 1.203 0.0100 +3MN C11 C19 SINGLE n 1.511 0.0100 1.511 0.0100 +3MN C19 C12 DOUBLE y 1.387 0.0100 1.387 0.0100 +3MN C19 C6 SINGLE y 1.384 0.0115 1.384 0.0115 +3MN C12 C15 SINGLE y 1.388 0.0100 1.388 0.0100 +3MN C15 C23 DOUBLE y 1.384 0.0100 1.384 0.0100 +3MN C15 C7 SINGLE n 1.440 0.0100 1.440 0.0100 +3MN C23 C5 SINGLE y 1.380 0.0112 1.380 0.0112 +3MN C5 C6 DOUBLE y 1.383 0.0130 1.383 0.0130 +3MN C7 N3 TRIPLE n 1.143 0.0104 1.143 0.0104 +3MN C20 C13 DOUBLE y 1.355 0.0149 1.355 0.0149 +3MN C20 C26 SINGLE y 1.407 0.0100 1.407 0.0100 +3MN C13 C17 SINGLE y 1.415 0.0121 1.415 0.0121 +3MN C17 C24 DOUBLE y 1.425 0.0100 1.425 0.0100 +3MN C17 C27 SINGLE y 1.415 0.0121 1.415 0.0121 +3MN C24 C25 SINGLE y 1.432 0.0138 1.432 0.0138 +3MN C24 C10 SINGLE y 1.416 0.0100 1.416 0.0100 +3MN C25 C26 DOUBLE y 1.385 0.0188 1.385 0.0188 +3MN C27 C8 DOUBLE y 1.359 0.0134 1.359 0.0134 +3MN C8 C9 SINGLE y 1.402 0.0144 1.402 0.0144 +3MN C9 C10 DOUBLE y 1.364 0.0106 1.364 0.0106 +3MN C2 H21A SINGLE n 1.092 0.0100 0.979 0.0105 +3MN C2 H22 SINGLE n 1.092 0.0100 0.979 0.0105 +3MN C29 H29 SINGLE n 1.085 0.0150 0.941 0.0184 +3MN C21 H21 SINGLE n 1.085 0.0150 0.944 0.0160 +3MN C30 H30 SINGLE n 1.085 0.0150 0.939 0.0195 +3MN C1 H11 SINGLE n 1.092 0.0100 0.979 0.0100 +3MN C1 H12A SINGLE n 1.092 0.0100 0.979 0.0100 +3MN C16 H161 SINGLE n 1.092 0.0100 0.983 0.0100 +3MN C16 H162 SINGLE n 1.092 0.0100 0.983 0.0100 +3MN C11 H111 SINGLE n 1.092 0.0100 0.980 0.0134 +3MN C11 H112 SINGLE n 1.092 0.0100 0.980 0.0134 +3MN C12 H12 SINGLE n 1.085 0.0150 0.945 0.0132 +3MN C23 H23 SINGLE n 1.085 0.0150 0.943 0.0163 +3MN C5 H5 SINGLE n 1.085 0.0150 0.938 0.0100 +3MN C6 H6 SINGLE n 1.085 0.0150 0.944 0.0143 +3MN C20 H20 SINGLE n 1.085 0.0150 0.945 0.0200 +3MN C13 H13 SINGLE n 1.085 0.0150 0.944 0.0200 +3MN C26 H26 SINGLE n 1.085 0.0150 0.942 0.0200 +3MN C27 H27 SINGLE n 1.085 0.0150 0.944 0.0200 +3MN C8 H8 SINGLE n 1.085 0.0150 0.944 0.0200 +3MN C9 H9 SINGLE n 1.085 0.0150 0.944 0.0200 +3MN C10 H10 SINGLE n 1.085 0.0150 0.943 0.0168 +3MN C28 H281 SINGLE n 1.092 0.0100 0.973 0.0100 +3MN C28 H282 SINGLE n 1.092 0.0100 0.973 0.0100 +3MN C28 H283 SINGLE n 1.092 0.0100 0.973 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -162,116 +228,117 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3MN N4 C2 C1 113.000 1.50 -3MN N4 C2 H21A 109.029 1.50 -3MN N4 C2 H22 109.029 1.50 -3MN C1 C2 H21A 108.999 1.50 -3MN C1 C2 H22 108.999 1.50 -3MN H21A C2 H22 107.740 1.50 -3MN C2 N4 C29 126.899 1.50 -3MN C2 N4 C21 126.749 1.50 -3MN C29 N4 C21 106.358 1.50 -3MN N4 C29 N5 112.368 1.50 -3MN N4 C29 H29 123.485 1.50 -3MN N5 C29 H29 124.147 1.50 -3MN N4 C21 C30 106.159 1.50 -3MN N4 C21 H21 126.476 1.50 -3MN C30 C21 H21 127.365 1.85 -3MN C21 C30 N5 110.383 1.50 -3MN C21 C30 H30 125.252 1.50 -3MN N5 C30 H30 124.365 1.50 -3MN C29 N5 C30 104.731 1.50 -3MN C2 C1 C16 112.700 1.50 -3MN C2 C1 H11 108.715 1.50 -3MN C2 C1 H12A 108.715 1.50 -3MN C16 C1 H11 109.042 1.50 -3MN C16 C1 H12A 109.042 1.50 -3MN H11 C1 H12A 107.811 1.50 -3MN C1 C16 N1 112.468 1.52 -3MN C1 C16 H161 108.990 1.50 -3MN C1 C16 H162 108.990 1.50 -3MN N1 C16 H161 108.069 1.95 -3MN N1 C16 H162 108.069 1.95 -3MN H161 C16 H162 107.877 1.91 -3MN N2 C18 N1 107.866 1.50 -3MN N2 C18 O1 126.801 1.50 -3MN N1 C18 O1 125.334 1.50 -3MN C18 N2 C14 112.939 1.50 -3MN C18 N2 C11 123.717 1.50 -3MN C14 N2 C11 123.344 1.87 -3MN N2 C14 C4 100.593 1.50 -3MN N2 C14 C25 112.597 1.76 -3MN N2 C14 C28 111.398 1.50 -3MN C4 C14 C25 112.135 3.00 -3MN C4 C14 C28 109.061 1.50 -3MN C25 C14 C28 111.938 2.18 -3MN C14 C4 N1 108.297 1.50 -3MN C14 C4 O2 126.606 1.50 -3MN N1 C4 O2 125.096 1.50 -3MN C16 N1 C18 124.250 1.50 -3MN C16 N1 C4 123.392 2.27 -3MN C18 N1 C4 112.358 1.50 -3MN N2 C11 C19 113.376 1.50 -3MN N2 C11 H111 108.791 1.50 -3MN N2 C11 H112 108.791 1.50 -3MN C19 C11 H111 109.085 1.50 -3MN C19 C11 H112 109.085 1.50 -3MN H111 C11 H112 107.959 1.50 -3MN C11 C19 C12 120.308 1.50 -3MN C11 C19 C6 120.533 1.50 -3MN C12 C19 C6 119.159 1.50 -3MN C19 C12 C15 121.119 1.50 -3MN C19 C12 H12 119.297 1.50 -3MN C15 C12 H12 119.584 1.50 -3MN C12 C15 C23 120.391 1.50 -3MN C12 C15 C7 119.575 1.50 -3MN C23 C15 C7 120.034 1.50 -3MN C15 C23 C5 119.110 1.50 -3MN C15 C23 H23 120.685 1.50 -3MN C5 C23 H23 120.205 1.50 -3MN C23 C5 C6 120.020 1.50 -3MN C23 C5 H5 119.990 1.50 -3MN C6 C5 H5 119.990 1.50 -3MN C19 C6 C5 120.200 1.50 -3MN C19 C6 H6 119.912 1.50 -3MN C5 C6 H6 119.887 1.50 -3MN C15 C7 N3 177.968 1.50 -3MN C13 C20 C26 120.247 1.50 -3MN C13 C20 H20 119.905 1.50 -3MN C26 C20 H20 119.848 1.50 -3MN C20 C13 C17 120.886 1.50 -3MN C20 C13 H13 119.671 1.50 -3MN C17 C13 H13 119.443 1.50 -3MN C13 C17 C24 119.200 1.50 -3MN C13 C17 C27 121.503 1.50 -3MN C24 C17 C27 119.298 1.50 -3MN C17 C24 C25 119.101 1.50 -3MN C17 C24 C10 117.802 1.50 -3MN C25 C24 C10 123.097 1.50 -3MN C14 C25 C24 120.104 1.56 -3MN C14 C25 C26 120.638 1.78 -3MN C24 C25 C26 119.259 1.50 -3MN C20 C26 C25 121.308 1.50 -3MN C20 C26 H26 119.082 1.50 -3MN C25 C26 H26 119.610 1.50 -3MN C17 C27 C8 120.982 1.50 -3MN C17 C27 H27 119.396 1.50 -3MN C8 C27 H27 119.624 1.50 -3MN C27 C8 C9 120.388 1.50 -3MN C27 C8 H8 119.834 1.50 -3MN C9 C8 H8 119.778 1.50 -3MN C8 C9 C10 120.388 1.50 -3MN C8 C9 H9 119.778 1.50 -3MN C10 C9 H9 119.834 1.50 -3MN C24 C10 C9 121.140 1.50 -3MN C24 C10 H10 119.296 1.50 -3MN C9 C10 H10 119.563 1.50 -3MN C14 C28 H281 109.468 1.50 -3MN C14 C28 H282 109.468 1.50 -3MN C14 C28 H283 109.468 1.50 -3MN H281 C28 H282 109.475 1.50 -3MN H281 C28 H283 109.475 1.50 -3MN H282 C28 H283 109.475 1.50 +3MN N4 C2 C1 112.755 3.00 +3MN N4 C2 H21A 109.029 1.50 +3MN N4 C2 H22 109.029 1.50 +3MN C1 C2 H21A 109.205 1.50 +3MN C1 C2 H22 109.205 1.50 +3MN H21A C2 H22 107.821 1.50 +3MN C2 N4 C29 126.607 3.00 +3MN C2 N4 C21 126.394 3.00 +3MN C29 N4 C21 106.999 1.97 +3MN N4 C29 N5 111.127 3.00 +3MN N4 C29 H29 124.295 1.76 +3MN N5 C29 H29 124.578 2.31 +3MN N4 C21 C30 106.497 2.80 +3MN N4 C21 H21 126.275 2.45 +3MN C30 C21 H21 127.228 3.00 +3MN C21 C30 N5 109.954 3.00 +3MN C21 C30 H30 125.352 2.93 +3MN N5 C30 H30 124.698 2.79 +3MN C29 N5 C30 105.419 3.00 +3MN C2 C1 C16 112.903 3.00 +3MN C2 C1 H11 108.976 1.50 +3MN C2 C1 H12A 108.976 1.50 +3MN C16 C1 H11 109.154 1.50 +3MN C16 C1 H12A 109.154 1.50 +3MN H11 C1 H12A 107.874 1.50 +3MN C1 C16 N1 112.470 3.00 +3MN C1 C16 H161 109.073 1.50 +3MN C1 C16 H162 109.073 1.50 +3MN N1 C16 H161 108.339 2.82 +3MN N1 C16 H162 108.339 2.82 +3MN H161 C16 H162 107.891 3.00 +3MN N2 C18 N1 108.098 1.50 +3MN N2 C18 O1 126.996 2.17 +3MN N1 C18 O1 124.906 1.50 +3MN C18 N2 C14 112.823 1.50 +3MN C18 N2 C11 122.750 2.03 +3MN C14 N2 C11 124.427 1.50 +3MN N2 C14 C4 101.070 1.50 +3MN N2 C14 C25 112.603 3.00 +3MN N2 C14 C28 109.757 1.50 +3MN C4 C14 C25 109.813 1.50 +3MN C4 C14 C28 109.041 2.60 +3MN C25 C14 C28 111.694 3.00 +3MN C14 C4 N1 107.770 1.50 +3MN C14 C4 O2 126.799 1.50 +3MN N1 C4 O2 125.431 1.71 +3MN C16 N1 C18 123.457 3.00 +3MN C16 N1 C4 124.035 3.00 +3MN C18 N1 C4 112.508 1.50 +3MN N2 C11 C19 113.294 1.77 +3MN N2 C11 H111 108.812 1.50 +3MN N2 C11 H112 108.812 1.50 +3MN C19 C11 H111 109.041 1.50 +3MN C19 C11 H112 109.041 1.50 +3MN H111 C11 H112 107.948 1.50 +3MN C11 C19 C12 120.462 1.79 +3MN C11 C19 C6 120.333 1.99 +3MN C12 C19 C6 119.205 1.50 +3MN C19 C12 C15 120.986 1.50 +3MN C19 C12 H12 119.265 1.50 +3MN C15 C12 H12 119.748 1.50 +3MN C12 C15 C23 120.485 1.50 +3MN C12 C15 C7 119.520 1.50 +3MN C23 C15 C7 119.996 1.50 +3MN C15 C23 C5 119.016 1.50 +3MN C15 C23 H23 120.707 1.50 +3MN C5 C23 H23 120.278 1.50 +3MN C23 C5 C6 120.125 1.50 +3MN C23 C5 H5 119.938 1.50 +3MN C6 C5 H5 119.938 1.50 +3MN C19 C6 C5 120.184 1.50 +3MN C19 C6 H6 119.925 1.50 +3MN C5 C6 H6 119.891 1.50 +3MN C15 C7 N3 180.000 3.00 +3MN C13 C20 C26 120.067 1.50 +3MN C13 C20 H20 119.949 1.50 +3MN C26 C20 H20 119.983 1.50 +3MN C20 C13 C17 120.901 1.50 +3MN C20 C13 H13 119.668 1.50 +3MN C17 C13 H13 119.431 1.50 +3MN C13 C17 C24 119.255 1.50 +3MN C13 C17 C27 121.460 1.51 +3MN C24 C17 C27 119.286 1.50 +3MN C17 C24 C25 119.097 1.50 +3MN C17 C24 C10 117.899 1.50 +3MN C25 C24 C10 123.004 1.50 +3MN C14 C25 C24 120.499 1.75 +3MN C14 C25 C26 120.171 3.00 +3MN C24 C25 C26 119.330 1.50 +3MN C20 C26 C25 121.350 1.50 +3MN C20 C26 H26 119.188 1.50 +3MN C25 C26 H26 119.462 1.50 +3MN C17 C27 C8 120.932 1.50 +3MN C17 C27 H27 119.416 1.50 +3MN C8 C27 H27 119.652 1.50 +3MN C27 C8 C9 120.353 1.50 +3MN C27 C8 H8 119.842 1.50 +3MN C9 C8 H8 119.812 1.50 +3MN C8 C9 C10 120.353 1.50 +3MN C8 C9 H9 119.812 1.50 +3MN C10 C9 H9 119.842 1.50 +3MN C24 C10 C9 121.165 1.50 +3MN C24 C10 H10 119.307 1.50 +3MN C9 C10 H10 119.528 1.50 +3MN C14 C28 H281 109.476 1.50 +3MN C14 C28 H282 109.476 1.50 +3MN C14 C28 H283 109.476 1.50 +3MN H281 C28 H282 109.468 1.50 +3MN H281 C28 H283 109.468 1.50 +3MN H282 C28 H283 109.468 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -282,42 +349,42 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3MN sp2_sp3_14 C29 N4 C2 C1 -90.000 10.0 6 -3MN sp3_sp3_1 C16 C1 C2 N4 180.000 10.0 3 -3MN sp2_sp3_12 O2 C4 C14 C28 60.000 10.0 6 -3MN sp2_sp3_33 C24 C25 C14 C28 30.000 10.0 6 -3MN sp3_sp3_19 N2 C14 C28 H281 180.000 10.0 3 -3MN sp2_sp2_8 O2 C4 N1 C16 0.000 5.0 2 -3MN sp2_sp3_38 C12 C19 C11 N2 -90.000 10.0 6 -3MN const_22 C15 C12 C19 C11 180.000 10.0 2 -3MN const_75 C11 C19 C6 C5 180.000 10.0 2 -3MN const_26 C19 C12 C15 C7 180.000 10.0 2 -3MN const_31 C7 C15 C23 C5 180.000 10.0 2 -3MN other_tor_1 N3 C7 C15 C12 90.000 10.0 1 -3MN const_33 C15 C23 C5 C6 0.000 10.0 2 -3MN const_58 N5 C29 N4 C2 180.000 10.0 2 -3MN const_70 C30 C21 N4 C2 180.000 10.0 2 -3MN const_37 C23 C5 C6 C19 0.000 10.0 2 -3MN const_41 C17 C13 C20 C26 0.000 10.0 2 -3MN const_77 C13 C20 C26 C25 0.000 10.0 2 -3MN const_45 C20 C13 C17 C24 0.000 10.0 2 -3MN const_sp2_sp2_1 C13 C17 C24 C25 0.000 5.0 2 -3MN const_83 C13 C17 C27 C8 180.000 10.0 2 -3MN const_50 C17 C24 C25 C14 180.000 10.0 2 -3MN const_sp2_sp2_5 C9 C10 C24 C17 0.000 5.0 2 -3MN const_55 C14 C25 C26 C20 180.000 10.0 2 -3MN const_61 N4 C29 N5 C30 0.000 10.0 2 -3MN const_17 C17 C27 C8 C9 0.000 10.0 2 -3MN const_13 C27 C8 C9 C10 0.000 10.0 2 -3MN const_sp2_sp2_9 C24 C10 C9 C8 0.000 5.0 2 -3MN const_65 N4 C21 C30 N5 0.000 10.0 2 -3MN const_63 C21 C30 N5 C29 0.000 10.0 2 -3MN sp3_sp3_10 C2 C1 C16 N1 180.000 10.0 3 -3MN sp2_sp3_20 C18 N1 C16 C1 -90.000 10.0 6 -3MN sp2_sp2_12 O1 C18 N1 C16 0.000 5.0 2 -3MN sp2_sp2_4 O1 C18 N2 C11 0.000 5.0 2 -3MN sp2_sp3_6 C11 N2 C14 C28 60.000 10.0 6 -3MN sp2_sp3_26 C18 N2 C11 C19 -90.000 10.0 6 +3MN sp2_sp3_1 C29 N4 C2 C1 -90.000 20.0 6 +3MN sp3_sp3_1 C16 C1 C2 N4 180.000 10.0 3 +3MN sp2_sp3_2 O2 C4 C14 C28 60.000 20.0 6 +3MN sp2_sp3_3 C24 C25 C14 C28 30.000 20.0 6 +3MN sp3_sp3_2 N2 C14 C28 H281 180.000 10.0 3 +3MN sp2_sp2_1 O2 C4 N1 C16 0.000 5.0 1 +3MN sp2_sp3_4 C12 C19 C11 N2 -90.000 20.0 6 +3MN const_0 C15 C12 C19 C11 180.000 0.0 1 +3MN const_1 C11 C19 C6 C5 180.000 0.0 1 +3MN const_2 C19 C12 C15 C7 180.000 0.0 1 +3MN const_3 C7 C15 C23 C5 180.000 0.0 1 +3MN const_4 C15 C23 C5 C6 0.000 0.0 1 +3MN const_5 N5 C29 N4 C2 180.000 0.0 1 +3MN const_6 C30 C21 N4 C2 180.000 0.0 1 +3MN const_7 C23 C5 C6 C19 0.000 0.0 1 +3MN const_8 C17 C13 C20 C26 0.000 0.0 1 +3MN const_9 C13 C20 C26 C25 0.000 0.0 1 +3MN const_10 C20 C13 C17 C24 0.000 0.0 1 +3MN const_11 C13 C17 C24 C25 0.000 0.0 1 +3MN const_12 C13 C17 C27 C8 180.000 0.0 1 +3MN const_13 C17 C24 C25 C14 180.000 0.0 1 +3MN const_14 C9 C10 C24 C17 0.000 0.0 1 +3MN const_15 C14 C25 C26 C20 180.000 0.0 1 +3MN const_16 N4 C29 N5 C30 0.000 0.0 1 +3MN const_17 C17 C27 C8 C9 0.000 0.0 1 +3MN const_18 C27 C8 C9 C10 0.000 0.0 1 +3MN const_19 C24 C10 C9 C8 0.000 0.0 1 +3MN const_20 N4 C21 C30 N5 0.000 0.0 1 +3MN const_21 C21 C30 N5 C29 0.000 0.0 1 +3MN sp3_sp3_3 C2 C1 C16 N1 180.000 10.0 3 +3MN sp2_sp3_5 C18 N1 C16 C1 -90.000 20.0 6 +3MN sp2_sp2_2 O1 C18 N1 C16 0.000 5.0 1 +3MN sp2_sp2_3 O1 C18 N2 C11 0.000 5.0 1 +3MN sp2_sp3_6 C11 N2 C14 C28 60.000 20.0 6 +3MN sp2_sp3_7 C18 N2 C11 C19 -90.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -326,86 +393,129 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -3MN chir_1 C14 N2 C4 C25 negative +3MN chir_1 C14 N2 C4 C25 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3MN plan-1 C10 0.020 -3MN plan-1 C13 0.020 -3MN plan-1 C14 0.020 -3MN plan-1 C17 0.020 -3MN plan-1 C20 0.020 -3MN plan-1 C24 0.020 -3MN plan-1 C25 0.020 -3MN plan-1 C26 0.020 -3MN plan-1 C27 0.020 -3MN plan-1 C8 0.020 -3MN plan-1 C9 0.020 -3MN plan-1 H10 0.020 -3MN plan-1 H13 0.020 -3MN plan-1 H20 0.020 -3MN plan-1 H26 0.020 -3MN plan-1 H27 0.020 -3MN plan-1 H8 0.020 -3MN plan-1 H9 0.020 -3MN plan-2 C11 0.020 -3MN plan-2 C12 0.020 -3MN plan-2 C15 0.020 -3MN plan-2 C19 0.020 -3MN plan-2 C23 0.020 -3MN plan-2 C5 0.020 -3MN plan-2 C6 0.020 -3MN plan-2 C7 0.020 -3MN plan-2 H12 0.020 -3MN plan-2 H23 0.020 -3MN plan-2 H5 0.020 -3MN plan-2 H6 0.020 -3MN plan-3 C2 0.020 -3MN plan-3 C21 0.020 -3MN plan-3 C29 0.020 -3MN plan-3 C30 0.020 -3MN plan-3 H21 0.020 -3MN plan-3 H29 0.020 -3MN plan-3 H30 0.020 -3MN plan-3 N4 0.020 -3MN plan-3 N5 0.020 -3MN plan-4 C18 0.020 -3MN plan-4 N1 0.020 -3MN plan-4 N2 0.020 -3MN plan-4 O1 0.020 -3MN plan-5 C11 0.020 -3MN plan-5 C14 0.020 -3MN plan-5 C18 0.020 -3MN plan-5 N2 0.020 -3MN plan-6 C14 0.020 -3MN plan-6 C4 0.020 -3MN plan-6 N1 0.020 -3MN plan-6 O2 0.020 -3MN plan-7 C16 0.020 -3MN plan-7 C18 0.020 -3MN plan-7 C4 0.020 -3MN plan-7 N1 0.020 +3MN plan-1 C11 0.020 +3MN plan-1 C12 0.020 +3MN plan-1 C15 0.020 +3MN plan-1 C19 0.020 +3MN plan-1 C23 0.020 +3MN plan-1 C5 0.020 +3MN plan-1 C6 0.020 +3MN plan-1 C7 0.020 +3MN plan-1 H12 0.020 +3MN plan-1 H23 0.020 +3MN plan-1 H5 0.020 +3MN plan-1 H6 0.020 +3MN plan-2 C2 0.020 +3MN plan-2 C21 0.020 +3MN plan-2 C29 0.020 +3MN plan-2 C30 0.020 +3MN plan-2 H21 0.020 +3MN plan-2 H29 0.020 +3MN plan-2 H30 0.020 +3MN plan-2 N4 0.020 +3MN plan-2 N5 0.020 +3MN plan-3 C10 0.020 +3MN plan-3 C13 0.020 +3MN plan-3 C14 0.020 +3MN plan-3 C17 0.020 +3MN plan-3 C20 0.020 +3MN plan-3 C24 0.020 +3MN plan-3 C25 0.020 +3MN plan-3 C26 0.020 +3MN plan-3 C27 0.020 +3MN plan-3 H13 0.020 +3MN plan-3 H20 0.020 +3MN plan-3 H26 0.020 +3MN plan-4 C10 0.020 +3MN plan-4 C13 0.020 +3MN plan-4 C17 0.020 +3MN plan-4 C24 0.020 +3MN plan-4 C25 0.020 +3MN plan-4 C27 0.020 +3MN plan-4 C8 0.020 +3MN plan-4 C9 0.020 +3MN plan-4 H10 0.020 +3MN plan-4 H27 0.020 +3MN plan-4 H8 0.020 +3MN plan-4 H9 0.020 +3MN plan-5 C18 0.020 +3MN plan-5 N1 0.020 +3MN plan-5 N2 0.020 +3MN plan-5 O1 0.020 +3MN plan-6 C11 0.020 +3MN plan-6 C14 0.020 +3MN plan-6 C18 0.020 +3MN plan-6 N2 0.020 +3MN plan-7 C14 0.020 +3MN plan-7 C4 0.020 +3MN plan-7 N1 0.020 +3MN plan-7 O2 0.020 +3MN plan-8 C16 0.020 +3MN plan-8 C18 0.020 +3MN plan-8 C4 0.020 +3MN plan-8 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3MN ring-1 C18 NO +3MN ring-1 N2 NO +3MN ring-1 C14 NO +3MN ring-1 C4 NO +3MN ring-1 N1 NO +3MN ring-2 C19 YES +3MN ring-2 C12 YES +3MN ring-2 C15 YES +3MN ring-2 C23 YES +3MN ring-2 C5 YES +3MN ring-2 C6 YES +3MN ring-3 N4 YES +3MN ring-3 C29 YES +3MN ring-3 C21 YES +3MN ring-3 C30 YES +3MN ring-3 N5 YES +3MN ring-4 C20 YES +3MN ring-4 C13 YES +3MN ring-4 C17 YES +3MN ring-4 C24 YES +3MN ring-4 C25 YES +3MN ring-4 C26 YES +3MN ring-5 C17 YES +3MN ring-5 C24 YES +3MN ring-5 C27 YES +3MN ring-5 C8 YES +3MN ring-5 C9 YES +3MN ring-5 C10 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3MN SMILES ACDLabs 10.04 N#Cc1cc(ccc1)CN4C(=O)N(C(=O)C4(c3c2ccccc2ccc3)C)CCCn5ccnc5 -3MN SMILES_CANONICAL CACTVS 3.341 C[C@@]1(N(Cc2cccc(c2)C#N)C(=O)N(CCCn3ccnc3)C1=O)c4cccc5ccccc45 -3MN SMILES CACTVS 3.341 C[C]1(N(Cc2cccc(c2)C#N)C(=O)N(CCCn3ccnc3)C1=O)c4cccc5ccccc45 -3MN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@]1(C(=O)N(C(=O)N1Cc2cccc(c2)C#N)CCCn3ccnc3)c4cccc5c4cccc5 -3MN SMILES "OpenEye OEToolkits" 1.5.0 CC1(C(=O)N(C(=O)N1Cc2cccc(c2)C#N)CCCn3ccnc3)c4cccc5c4cccc5 -3MN InChI InChI 1.03 InChI=1S/C28H25N5O2/c1-28(25-12-5-10-23-9-2-3-11-24(23)25)26(34)32(15-6-14-31-16-13-30-20-31)27(35)33(28)19-22-8-4-7-21(17-22)18-29/h2-5,7-13,16-17,20H,6,14-15,19H2,1H3/t28-/m1/s1 -3MN InChIKey InChI 1.03 QRBLNORQTYKILD-MUUNZHRXSA-N +3MN SMILES ACDLabs 10.04 "N#Cc1cc(ccc1)CN4C(=O)N(C(=O)C4(c3c2ccccc2ccc3)C)CCCn5ccnc5" +3MN SMILES_CANONICAL CACTVS 3.341 "C[C@@]1(N(Cc2cccc(c2)C#N)C(=O)N(CCCn3ccnc3)C1=O)c4cccc5ccccc45" +3MN SMILES CACTVS 3.341 "C[C]1(N(Cc2cccc(c2)C#N)C(=O)N(CCCn3ccnc3)C1=O)c4cccc5ccccc45" +3MN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@]1(C(=O)N(C(=O)N1Cc2cccc(c2)C#N)CCCn3ccnc3)c4cccc5c4cccc5" +3MN SMILES "OpenEye OEToolkits" 1.5.0 "CC1(C(=O)N(C(=O)N1Cc2cccc(c2)C#N)CCCn3ccnc3)c4cccc5c4cccc5" +3MN InChI InChI 1.03 "InChI=1S/C28H25N5O2/c1-28(25-12-5-10-23-9-2-3-11-24(23)25)26(34)32(15-6-14-31-16-13-30-20-31)27(35)33(28)19-22-8-4-7-21(17-22)18-29/h2-5,7-13,16-17,20H,6,14-15,19H2,1H3/t28-/m1/s1" +3MN InChIKey InChI 1.03 QRBLNORQTYKILD-MUUNZHRXSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3MN acedrg 243 "dictionary generator" -3MN acedrg_database 11 "data source" -3MN rdkit 2017.03.2 "Chemoinformatics tool" -3MN refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3MN acedrg 326 "dictionary generator" +3MN acedrg_database 12 "data source" +3MN rdkit 2023.03.3 "Chemoinformatics tool" +3MN servalcat 0.4.120 'optimization tool' diff --git a/3/3NR.cif b/3/3NR.cif index 386a5e361..62f016656 100644 --- a/3/3NR.cif +++ b/3/3NR.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,149 +7,214 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3NR 3NR 6-cyano-17-(3-pyridyl)-androst-5,16-dien-3-ol NON-POLYMER 58 28 . -# +3NR 3NR "6-cyano-17-(3-pyridyl)-androst-5,16-dien-3-ol" NON-POLYMER 58 28 . + data_comp_3NR -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3NR C1 C CR66 0 30.946 152.762 34.767 -3NR C2 C CR6 0 31.685 151.713 34.279 -3NR C3 C CSP 0 32.787 151.885 33.381 -3NR N4 N NSP 0 33.693 151.999 32.683 -3NR C5 C CH2 0 31.427 150.280 34.657 -3NR C6 C CH1 0 30.010 150.014 35.159 -3NR C8 C CH1 0 29.587 151.113 36.159 -3NR C9 C CT 0 29.633 152.553 35.539 -3NR C10 C CH3 0 28.470 152.800 34.551 -3NR C11 C CH2 0 29.543 153.587 36.693 -3NR C12 C CH2 0 29.899 155.023 36.303 -3NR C13 C CH1 0 31.281 155.089 35.705 -3NR O15 O OH1 0 31.601 156.441 35.351 -3NR C17 C CH2 0 31.348 154.196 34.480 -3NR C18 C CH2 0 28.261 150.765 36.879 -3NR C19 C CH2 0 28.196 149.343 37.459 -3NR C20 C CT 0 28.533 148.301 36.391 -3NR C21 C CH3 0 27.405 148.192 35.344 -3NR C22 C CH1 0 29.943 148.663 35.850 -3NR C24 C CH2 0 30.341 147.340 35.181 -3NR C25 C CR15 0 29.767 146.358 36.159 -3NR C26 C CR5 0 28.811 146.898 36.904 -3NR C27 C CR6 0 28.120 146.285 38.059 -3NR C28 C CR16 0 28.838 145.702 39.103 -3NR N29 N NRD6 0 28.255 145.134 40.170 -3NR C30 C CR16 0 26.913 145.132 40.225 -3NR C31 C CR16 0 26.115 145.683 39.242 -3NR C32 C CR16 0 26.729 146.264 38.150 -3NR H1 H H 0 32.064 150.018 35.354 -3NR H2 H H 0 31.594 149.709 33.877 -3NR H3 H H 0 29.391 150.018 34.390 -3NR H4 H H 0 30.279 151.103 36.862 -3NR H5 H H 0 28.435 152.082 33.903 -3NR H6 H H 0 28.606 153.641 34.090 -3NR H7 H H 0 27.632 152.837 35.035 -3NR H8 H H 0 30.142 153.307 37.416 -3NR H9 H H 0 28.629 153.585 37.047 -3NR H10 H H 0 29.861 155.595 37.097 -3NR H11 H H 0 29.246 155.357 35.653 -3NR H12 H H 0 31.938 154.763 36.373 -3NR H13 H H 0 31.061 156.734 34.775 -3NR H14 H H 0 30.756 154.561 33.790 -3NR H15 H H 0 32.262 154.225 34.131 -3NR H16 H H 0 27.521 150.878 36.258 -3NR H17 H H 0 28.126 151.394 37.610 -3NR H18 H H 0 27.305 149.179 37.807 -3NR H19 H H 0 28.821 149.269 38.197 -3NR H20 H H 0 27.045 147.288 35.335 -3NR H21 H H 0 27.756 148.399 34.463 -3NR H22 H H 0 26.690 148.814 35.557 -3NR H23 H H 0 30.519 148.738 36.637 -3NR H24 H H 0 31.304 147.249 35.109 -3NR H25 H H 0 29.939 147.245 34.303 -3NR H26 H H 0 30.047 145.465 36.238 -3NR H29 H H 0 29.777 145.706 39.060 -3NR H30 H H 0 26.499 144.735 40.972 -3NR H31 H H 0 25.176 145.664 39.314 -3NR H32 H H 0 26.210 146.648 37.464 +3NR C1 C1 C CR66 0 31.000 152.784 34.804 +3NR C2 C2 C CR6 0 31.665 151.735 34.274 +3NR C3 C3 C CSP 0 32.725 151.836 33.321 +3NR N4 N4 N NSP 0 33.574 151.916 32.558 +3NR C5 C5 C CH2 0 31.416 150.314 34.680 +3NR C6 C6 C CH1 0 29.988 150.020 35.158 +3NR C8 C8 C CH1 0 29.498 151.166 36.098 +3NR C9 C9 C CT 0 29.615 152.620 35.471 +3NR C10 C10 C CH3 0 28.562 152.887 34.352 +3NR C11 C11 C CH2 0 29.448 153.685 36.607 +3NR C12 C12 C CH2 0 29.991 155.086 36.349 +3NR C13 C13 C CH1 0 31.428 155.065 35.877 +3NR O15 O15 O OH1 0 31.886 156.389 35.564 +3NR C17 C17 C CH2 0 31.578 154.195 34.636 +3NR C18 C18 C CH2 0 28.136 150.812 36.764 +3NR C19 C19 C CH2 0 28.035 149.389 37.362 +3NR C20 C20 C CT 0 28.459 148.271 36.388 +3NR C21 C21 C CH3 0 27.361 148.043 35.297 +3NR C22 C22 C CH1 0 29.879 148.662 35.872 +3NR C24 C24 C CH2 0 30.428 147.352 35.283 +3NR C25 C25 C CR15 0 29.874 146.382 36.299 +3NR C26 C26 C CR5 0 28.805 146.879 36.964 +3NR C27 C27 C CR6 0 28.159 146.204 38.120 +3NR C28 C28 C CR16 0 28.865 145.349 38.976 +3NR N29 N29 N N20 0 28.360 144.723 40.036 +3NR C30 C30 C CR16 0 27.075 144.945 40.320 +3NR C31 C31 C CR16 0 26.279 145.772 39.574 +3NR C32 C32 C CR16 0 26.822 146.420 38.479 +3NR H1 H1 H H 0 32.048 150.082 35.395 +3NR H2 H2 H H 0 31.617 149.730 33.918 +3NR H3 H3 H H 0 29.401 149.998 34.358 +3NR H4 H4 H H 0 30.139 151.163 36.843 +3NR H5 H5 H H 0 27.667 152.844 34.720 +3NR H6 H6 H H 0 28.651 152.222 33.653 +3NR H7 H7 H H 0 28.702 153.765 33.968 +3NR H8 H8 H H 0 29.885 153.348 37.421 +3NR H9 H9 H H 0 28.491 153.773 36.815 +3NR H10 H10 H H 0 29.434 155.533 35.677 +3NR H11 H11 H H 0 29.935 155.607 37.177 +3NR H12 H12 H H 0 31.998 154.692 36.600 +3NR H13 H13 H H 0 31.963 156.862 36.257 +3NR H14 H14 H H 0 31.127 154.636 33.879 +3NR H15 H15 H H 0 32.534 154.138 34.419 +3NR H16 H16 H H 0 27.423 150.920 36.109 +3NR H17 H17 H H 0 27.964 151.447 37.483 +3NR H18 H18 H H 0 28.595 149.346 38.163 +3NR H19 H19 H H 0 27.113 149.239 37.650 +3NR H20 H20 H H 0 26.504 147.868 35.724 +3NR H21 H21 H H 0 27.587 147.279 34.741 +3NR H22 H22 H H 0 27.274 148.826 34.730 +3NR H23 H23 H H 0 30.424 148.779 36.714 +3NR H24 H24 H H 0 31.413 147.336 35.266 +3NR H25 H25 H H 0 30.088 147.175 34.376 +3NR H26 H26 H H 0 30.245 145.493 36.444 +3NR H29 H29 H H 0 29.807 145.180 38.774 +3NR H30 H30 H H 0 26.701 144.511 41.068 +3NR H31 H31 H H 0 25.377 145.903 39.807 +3NR H32 H32 H H 0 26.279 146.980 37.957 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3NR C1 C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(C[6]C[6]C){1|O<2>,3|C<4>,6|H<1>} +3NR C2 C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6]HH)(CN){3|H<1>,5|C<4>} +3NR C3 C(C[6]C[6,6]C[6])(N) +3NR N4 N(CC[6]) +3NR C5 C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6,6]C)(H)2{2|H<1>,5|C<4>} +3NR C6 C[6,6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(H){1|C<2>,3|C<3>,4|C<4>,4|H<1>} +3NR C8 C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H){1|C<3>,4|C<4>,7|H<1>} +3NR C9 C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2)(C[6]C[6]HH)(CH3){1|C<2>,4|C<4>,7|H<1>} +3NR C10 C(C[6,6]C[6,6]2C[6])(H)3 +3NR C11 C[6](C[6,6]C[6,6]2C)(C[6]C[6]HH)(H)2{1|C<3>,1|O<2>,2|H<1>,3|C<4>} +3NR C12 C[6](C[6]C[6,6]HH)(C[6]C[6]HO)(H)2{1|C<3>,2|C<4>,2|H<1>} +3NR C13 C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(OH)(H){1|C<3>,1|C<4>,2|H<1>} +3NR O15 O(C[6]C[6]2H)(H) +3NR C17 C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HO)(H)2{1|C<2>,2|H<1>,4|C<4>} +3NR C18 C[6](C[6,6]C[6,6]2H)(C[6]C[5,6]HH)(H)2{1|H<1>,2|C<3>,5|C<4>} +3NR C19 C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6,6]HH)(H)2{2|C<3>,2|H<1>,3|C<4>} +3NR C20 C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[6a]C[5])(C[6]C[6]HH)(CH3){2|C<3>,2|C<4>,6|H<1>} +3NR C21 C(C[5,6]C[5,6]C[5]C[6])(H)3 +3NR C22 C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){2|C<3>,2|C<4>,6|H<1>} +3NR C24 C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]H)(H)2{1|C<3>,1|H<1>,4|C<4>} +3NR C25 C[5](C[5]C[5,6]C[6a])(C[5]C[5,6]HH)(H){1|H<1>,2|C<3>,3|C<4>} +3NR C26 C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(C[5]C[5]H){1|C<3>,1|N<2>,2|C<4>,7|H<1>} +3NR C27 C[6a](C[5]C[5,6]C[5])(C[6a]C[6a]H)(C[6a]N[6a]H){1|C<3>,2|H<1>,4|C<4>} +3NR C28 C[6a](C[6a]C[6a]C[5])(N[6a]C[6a])(H){1|C<4>,2|C<3>,2|H<1>} +3NR N29 N[6a](C[6a]C[6a]H)2{1|H<1>,2|C<3>} +3NR C30 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +3NR C31 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){2|C<3>} +3NR C32 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<2>,2|H<1>} +3NR H1 H(C[6]C[6,6]C[6]H) +3NR H2 H(C[6]C[6,6]C[6]H) +3NR H3 H(C[6,6]C[5,6]C[6,6]C[6]) +3NR H4 H(C[6,6]C[6,6]2C[6]) +3NR H5 H(CC[6,6]HH) +3NR H6 H(CC[6,6]HH) +3NR H7 H(CC[6,6]HH) +3NR H8 H(C[6]C[6,6]C[6]H) +3NR H9 H(C[6]C[6,6]C[6]H) +3NR H10 H(C[6]C[6]2H) +3NR H11 H(C[6]C[6]2H) +3NR H12 H(C[6]C[6]2O) +3NR H13 H(OC[6]) +3NR H14 H(C[6]C[6,6]C[6]H) +3NR H15 H(C[6]C[6,6]C[6]H) +3NR H16 H(C[6]C[6,6]C[6]H) +3NR H17 H(C[6]C[6,6]C[6]H) +3NR H18 H(C[6]C[5,6]C[6]H) +3NR H19 H(C[6]C[5,6]C[6]H) +3NR H20 H(CC[5,6]HH) +3NR H21 H(CC[5,6]HH) +3NR H22 H(CC[5,6]HH) +3NR H23 H(C[5,6]C[5,6]C[6,6]C[5]) +3NR H24 H(C[5]C[5,6]C[5]H) +3NR H25 H(C[5]C[5,6]C[5]H) +3NR H26 H(C[5]C[5]2) +3NR H29 H(C[6a]C[6a]N[6a]) +3NR H30 H(C[6a]C[6a]N[6a]) +3NR H31 H(C[6a]C[6a]2) +3NR H32 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3NR C3 N4 TRIPLE n 1.149 0.0200 1.149 0.0200 -3NR C2 C3 SINGLE n 1.423 0.0200 1.423 0.0200 -3NR C2 C5 SINGLE n 1.499 0.0147 1.499 0.0147 -3NR C1 C2 DOUBLE n 1.335 0.0194 1.335 0.0194 -3NR C1 C17 SINGLE n 1.506 0.0104 1.506 0.0104 -3NR C13 C17 SINGLE n 1.516 0.0100 1.516 0.0100 -3NR C5 C6 SINGLE n 1.527 0.0100 1.527 0.0100 -3NR C1 C9 SINGLE n 1.526 0.0100 1.526 0.0100 -3NR C9 C10 SINGLE n 1.542 0.0100 1.542 0.0100 -3NR C22 C24 SINGLE n 1.536 0.0100 1.536 0.0100 -3NR C24 C25 SINGLE n 1.497 0.0162 1.497 0.0162 -3NR C6 C22 SINGLE n 1.517 0.0100 1.517 0.0100 -3NR C6 C8 SINGLE n 1.541 0.0100 1.541 0.0100 -3NR C20 C21 SINGLE n 1.537 0.0100 1.537 0.0100 -3NR C13 O15 SINGLE n 1.434 0.0100 1.434 0.0100 -3NR C8 C9 SINGLE n 1.558 0.0100 1.558 0.0100 -3NR C9 C11 SINGLE n 1.546 0.0100 1.546 0.0100 -3NR C12 C13 SINGLE n 1.508 0.0101 1.508 0.0101 -3NR C20 C22 SINGLE n 1.550 0.0132 1.550 0.0132 -3NR C25 C26 DOUBLE n 1.324 0.0100 1.324 0.0100 -3NR C8 C18 SINGLE n 1.541 0.0100 1.541 0.0100 -3NR C11 C12 SINGLE n 1.530 0.0100 1.530 0.0100 -3NR C20 C26 SINGLE n 1.516 0.0113 1.516 0.0113 -3NR C19 C20 SINGLE n 1.526 0.0100 1.526 0.0100 -3NR C18 C19 SINGLE n 1.532 0.0100 1.532 0.0100 -3NR C26 C27 SINGLE n 1.478 0.0100 1.478 0.0100 -3NR C27 C32 SINGLE y 1.392 0.0100 1.392 0.0100 -3NR C27 C28 DOUBLE y 1.390 0.0100 1.390 0.0100 -3NR C31 C32 DOUBLE y 1.378 0.0119 1.378 0.0119 -3NR C28 N29 SINGLE y 1.336 0.0108 1.336 0.0108 -3NR C30 C31 SINGLE y 1.374 0.0152 1.374 0.0152 -3NR N29 C30 DOUBLE y 1.336 0.0134 1.336 0.0134 -3NR C5 H1 SINGLE n 1.089 0.0100 0.980 0.0165 -3NR C5 H2 SINGLE n 1.089 0.0100 0.980 0.0165 -3NR C6 H3 SINGLE n 1.089 0.0100 0.990 0.0161 -3NR C8 H4 SINGLE n 1.089 0.0100 0.987 0.0121 -3NR C10 H5 SINGLE n 1.089 0.0100 0.969 0.0135 -3NR C10 H6 SINGLE n 1.089 0.0100 0.969 0.0135 -3NR C10 H7 SINGLE n 1.089 0.0100 0.969 0.0135 -3NR C11 H8 SINGLE n 1.089 0.0100 0.980 0.0107 -3NR C11 H9 SINGLE n 1.089 0.0100 0.980 0.0107 -3NR C12 H10 SINGLE n 1.089 0.0100 0.980 0.0107 -3NR C12 H11 SINGLE n 1.089 0.0100 0.980 0.0107 -3NR C13 H12 SINGLE n 1.089 0.0100 0.992 0.0113 -3NR O15 H13 SINGLE n 0.970 0.0120 0.841 0.0200 -3NR C17 H14 SINGLE n 1.089 0.0100 0.980 0.0107 -3NR C17 H15 SINGLE n 1.089 0.0100 0.980 0.0107 -3NR C18 H16 SINGLE n 1.089 0.0100 0.974 0.0100 -3NR C18 H17 SINGLE n 1.089 0.0100 0.974 0.0100 -3NR C19 H18 SINGLE n 1.089 0.0100 0.970 0.0100 -3NR C19 H19 SINGLE n 1.089 0.0100 0.970 0.0100 -3NR C21 H20 SINGLE n 1.089 0.0100 0.972 0.0157 -3NR C21 H21 SINGLE n 1.089 0.0100 0.972 0.0157 -3NR C21 H22 SINGLE n 1.089 0.0100 0.972 0.0157 -3NR C22 H23 SINGLE n 1.089 0.0100 0.975 0.0200 -3NR C24 H24 SINGLE n 1.089 0.0100 0.970 0.0100 -3NR C24 H25 SINGLE n 1.089 0.0100 0.970 0.0100 -3NR C25 H26 SINGLE n 1.082 0.0130 0.939 0.0100 -3NR C28 H29 SINGLE n 1.082 0.0130 0.940 0.0162 -3NR C30 H30 SINGLE n 1.082 0.0130 0.942 0.0166 -3NR C31 H31 SINGLE n 1.082 0.0130 0.942 0.0155 -3NR C32 H32 SINGLE n 1.082 0.0130 0.942 0.0168 +3NR C3 N4 TRIPLE n 1.144 0.0144 1.144 0.0144 +3NR C2 C3 SINGLE n 1.424 0.0116 1.424 0.0116 +3NR C2 C5 SINGLE n 1.496 0.0103 1.496 0.0103 +3NR C1 C2 DOUBLE n 1.338 0.0100 1.338 0.0100 +3NR C1 C17 SINGLE n 1.508 0.0132 1.508 0.0132 +3NR C13 C17 SINGLE n 1.521 0.0100 1.521 0.0100 +3NR C5 C6 SINGLE n 1.527 0.0100 1.527 0.0100 +3NR C1 C9 SINGLE n 1.525 0.0100 1.525 0.0100 +3NR C9 C10 SINGLE n 1.542 0.0100 1.542 0.0100 +3NR C22 C24 SINGLE n 1.534 0.0100 1.534 0.0100 +3NR C24 C25 SINGLE n 1.511 0.0100 1.511 0.0100 +3NR C6 C22 SINGLE n 1.519 0.0100 1.519 0.0100 +3NR C6 C8 SINGLE n 1.540 0.0100 1.540 0.0100 +3NR C20 C21 SINGLE n 1.546 0.0100 1.546 0.0100 +3NR C13 O15 SINGLE n 1.434 0.0100 1.434 0.0100 +3NR C8 C9 SINGLE n 1.557 0.0100 1.557 0.0100 +3NR C9 C11 SINGLE n 1.545 0.0100 1.545 0.0100 +3NR C12 C13 SINGLE n 1.509 0.0107 1.509 0.0107 +3NR C20 C22 SINGLE n 1.543 0.0100 1.543 0.0100 +3NR C25 C26 DOUBLE n 1.341 0.0120 1.341 0.0120 +3NR C8 C18 SINGLE n 1.538 0.0100 1.538 0.0100 +3NR C11 C12 SINGLE n 1.519 0.0100 1.519 0.0100 +3NR C20 C26 SINGLE n 1.533 0.0100 1.533 0.0100 +3NR C19 C20 SINGLE n 1.528 0.0100 1.528 0.0100 +3NR C18 C19 SINGLE n 1.537 0.0100 1.537 0.0100 +3NR C26 C27 SINGLE n 1.473 0.0100 1.473 0.0100 +3NR C27 C32 SINGLE y 1.393 0.0125 1.393 0.0125 +3NR C27 C28 DOUBLE y 1.397 0.0100 1.397 0.0100 +3NR C31 C32 DOUBLE y 1.383 0.0100 1.383 0.0100 +3NR C28 N29 SINGLE y 1.331 0.0100 1.331 0.0100 +3NR C30 C31 SINGLE y 1.373 0.0197 1.373 0.0197 +3NR N29 C30 DOUBLE y 1.337 0.0123 1.337 0.0123 +3NR C5 H1 SINGLE n 1.092 0.0100 0.980 0.0174 +3NR C5 H2 SINGLE n 1.092 0.0100 0.980 0.0174 +3NR C6 H3 SINGLE n 1.092 0.0100 0.993 0.0175 +3NR C8 H4 SINGLE n 1.092 0.0100 0.978 0.0200 +3NR C10 H5 SINGLE n 1.092 0.0100 0.969 0.0146 +3NR C10 H6 SINGLE n 1.092 0.0100 0.969 0.0146 +3NR C10 H7 SINGLE n 1.092 0.0100 0.969 0.0146 +3NR C11 H8 SINGLE n 1.092 0.0100 0.982 0.0140 +3NR C11 H9 SINGLE n 1.092 0.0100 0.982 0.0140 +3NR C12 H10 SINGLE n 1.092 0.0100 0.980 0.0101 +3NR C12 H11 SINGLE n 1.092 0.0100 0.980 0.0101 +3NR C13 H12 SINGLE n 1.092 0.0100 0.993 0.0116 +3NR O15 H13 SINGLE n 0.972 0.0180 0.840 0.0200 +3NR C17 H14 SINGLE n 1.092 0.0100 0.984 0.0200 +3NR C17 H15 SINGLE n 1.092 0.0100 0.984 0.0200 +3NR C18 H16 SINGLE n 1.092 0.0100 0.976 0.0164 +3NR C18 H17 SINGLE n 1.092 0.0100 0.976 0.0164 +3NR C19 H18 SINGLE n 1.092 0.0100 0.976 0.0200 +3NR C19 H19 SINGLE n 1.092 0.0100 0.976 0.0200 +3NR C21 H20 SINGLE n 1.092 0.0100 0.972 0.0188 +3NR C21 H21 SINGLE n 1.092 0.0100 0.972 0.0188 +3NR C21 H22 SINGLE n 1.092 0.0100 0.972 0.0188 +3NR C22 H23 SINGLE n 1.092 0.0100 0.999 0.0200 +3NR C24 H24 SINGLE n 1.092 0.0100 0.985 0.0200 +3NR C24 H25 SINGLE n 1.092 0.0100 0.985 0.0200 +3NR C25 H26 SINGLE n 1.085 0.0150 0.974 0.0200 +3NR C28 H29 SINGLE n 1.085 0.0150 0.979 0.0200 +3NR C30 H30 SINGLE n 1.085 0.0150 0.942 0.0182 +3NR C31 H31 SINGLE n 1.085 0.0150 0.941 0.0160 +3NR C32 H32 SINGLE n 1.085 0.0150 0.941 0.0161 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -158,126 +222,127 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3NR C2 C1 C17 120.992 2.34 -3NR C2 C1 C9 121.888 2.37 -3NR C17 C1 C9 117.120 1.50 -3NR C3 C2 C5 118.262 2.34 -3NR C3 C2 C1 121.307 2.21 -3NR C5 C2 C1 120.431 3.00 -3NR N4 C3 C2 177.512 1.74 -3NR C2 C5 C6 112.233 2.39 -3NR C2 C5 H1 109.179 1.50 -3NR C2 C5 H2 109.179 1.50 -3NR C6 C5 H1 108.968 1.50 -3NR C6 C5 H2 108.968 1.50 -3NR H1 C5 H2 107.740 1.50 -3NR C5 C6 C22 110.757 1.50 -3NR C5 C6 C8 110.129 1.50 -3NR C5 C6 H3 108.759 1.50 -3NR C22 C6 C8 108.824 1.50 -3NR C22 C6 H3 108.729 1.50 -3NR C8 C6 H3 108.691 1.50 -3NR C6 C8 C9 112.733 1.50 -3NR C6 C8 C18 111.905 1.50 -3NR C6 C8 H4 106.087 1.50 -3NR C9 C8 C18 113.050 1.50 -3NR C9 C8 H4 106.117 1.50 -3NR C18 C8 H4 106.099 1.50 -3NR C1 C9 C10 108.374 1.50 -3NR C1 C9 C8 109.388 1.50 -3NR C1 C9 C11 108.898 1.50 -3NR C10 C9 C8 111.675 1.50 -3NR C10 C9 C11 109.811 1.50 -3NR C8 C9 C11 108.655 1.50 -3NR C9 C10 H5 109.491 1.50 -3NR C9 C10 H6 109.491 1.50 -3NR C9 C10 H7 109.491 1.50 -3NR H5 C10 H6 109.398 1.50 -3NR H5 C10 H7 109.398 1.50 -3NR H6 C10 H7 109.398 1.50 -3NR C9 C11 C12 114.384 1.50 -3NR C9 C11 H8 108.726 1.50 -3NR C9 C11 H9 108.726 1.50 -3NR C12 C11 H8 108.701 1.50 -3NR C12 C11 H9 108.701 1.50 -3NR H8 C11 H9 107.765 1.50 -3NR C13 C12 C11 111.605 1.50 -3NR C13 C12 H10 109.474 1.50 -3NR C13 C12 H11 109.474 1.50 -3NR C11 C12 H10 109.494 1.50 -3NR C11 C12 H11 109.494 1.50 -3NR H10 C12 H11 108.255 1.50 -3NR C17 C13 O15 109.886 2.13 -3NR C17 C13 C12 109.730 1.50 -3NR C17 C13 H12 108.689 1.50 -3NR O15 C13 C12 109.819 1.90 -3NR O15 C13 H12 109.074 1.50 -3NR C12 C13 H12 108.913 1.50 -3NR C13 O15 H13 110.153 3.00 -3NR C1 C17 C13 111.895 1.50 -3NR C1 C17 H14 109.208 1.50 -3NR C1 C17 H15 109.208 1.50 -3NR C13 C17 H14 109.117 1.50 -3NR C13 C17 H15 109.117 1.50 -3NR H14 C17 H15 107.964 1.50 -3NR C8 C18 C19 113.533 1.50 -3NR C8 C18 H16 108.840 1.50 -3NR C8 C18 H17 108.840 1.50 -3NR C19 C18 H16 108.860 1.50 -3NR C19 C18 H17 108.860 1.50 -3NR H16 C18 H17 107.720 1.50 -3NR C20 C19 C18 109.705 1.50 -3NR C20 C19 H18 109.703 1.50 -3NR C20 C19 H19 109.703 1.50 -3NR C18 C19 H18 109.340 1.50 -3NR C18 C19 H19 109.340 1.50 -3NR H18 C19 H19 107.979 1.50 -3NR C21 C20 C22 114.753 2.25 -3NR C21 C20 C26 107.926 3.00 -3NR C21 C20 C19 109.862 1.55 -3NR C22 C20 C26 102.594 2.09 -3NR C22 C20 C19 107.159 1.50 -3NR C26 C20 C19 112.355 3.00 -3NR C20 C21 H20 109.470 1.50 -3NR C20 C21 H21 109.470 1.50 -3NR C20 C21 H22 109.470 1.50 -3NR H20 C21 H21 109.337 1.50 -3NR H20 C21 H22 109.337 1.50 -3NR H21 C21 H22 109.337 1.50 -3NR C24 C22 C6 121.977 1.50 -3NR C24 C22 C20 102.638 2.08 -3NR C24 C22 H23 105.373 1.50 -3NR C6 C22 C20 112.698 1.50 -3NR C6 C22 H23 106.057 1.50 -3NR C20 C22 H23 105.318 1.50 -3NR C22 C24 C25 103.166 1.94 -3NR C22 C24 H24 111.674 1.50 -3NR C22 C24 H25 111.674 1.50 -3NR C25 C24 H24 111.386 1.50 -3NR C25 C24 H25 111.386 1.50 -3NR H24 C24 H25 109.464 1.50 -3NR C24 C25 C26 112.429 1.52 -3NR C24 C25 H26 124.037 1.50 -3NR C26 C25 H26 123.535 1.50 -3NR C25 C26 C20 109.865 2.26 -3NR C25 C26 C27 127.206 1.50 -3NR C20 C26 C27 122.928 2.30 -3NR C26 C27 C32 121.257 1.50 -3NR C26 C27 C28 121.256 1.57 -3NR C32 C27 C28 117.487 1.50 -3NR C27 C28 N29 122.869 1.50 -3NR C27 C28 H29 118.795 1.50 -3NR N29 C28 H29 118.335 1.50 -3NR C28 N29 C30 116.963 1.50 -3NR C31 C30 N29 123.329 1.50 -3NR C31 C30 H30 118.563 1.50 -3NR N29 C30 H30 118.108 1.50 -3NR C32 C31 C30 118.872 1.50 -3NR C32 C31 H31 120.506 1.50 -3NR C30 C31 H31 120.622 1.50 -3NR C27 C32 C31 120.479 1.50 -3NR C27 C32 H32 119.492 1.50 -3NR C31 C32 H32 120.029 1.50 +3NR C2 C1 C17 121.142 3.00 +3NR C2 C1 C9 121.781 3.00 +3NR C17 C1 C9 117.077 1.50 +3NR C3 C2 C5 118.505 3.00 +3NR C3 C2 C1 120.078 3.00 +3NR C5 C2 C1 121.417 3.00 +3NR N4 C3 C2 180.000 3.00 +3NR C2 C5 C6 112.312 3.00 +3NR C2 C5 H1 109.061 1.50 +3NR C2 C5 H2 109.061 1.50 +3NR C6 C5 H1 108.932 1.50 +3NR C6 C5 H2 108.932 1.50 +3NR H1 C5 H2 107.762 2.19 +3NR C5 C6 C22 110.839 1.50 +3NR C5 C6 C8 109.936 1.50 +3NR C5 C6 H3 108.593 1.50 +3NR C22 C6 C8 108.993 1.50 +3NR C22 C6 H3 108.689 1.50 +3NR C8 C6 H3 108.680 1.50 +3NR C6 C8 C9 112.662 1.50 +3NR C6 C8 C18 111.876 1.50 +3NR C6 C8 H4 106.081 1.50 +3NR C9 C8 C18 113.103 1.50 +3NR C9 C8 H4 106.104 1.50 +3NR C18 C8 H4 106.147 1.50 +3NR C1 C9 C10 108.461 1.50 +3NR C1 C9 C8 109.488 1.50 +3NR C1 C9 C11 108.805 1.50 +3NR C10 C9 C8 111.611 1.50 +3NR C10 C9 C11 109.741 1.50 +3NR C8 C9 C11 108.707 1.50 +3NR C9 C10 H5 109.511 1.50 +3NR C9 C10 H6 109.511 1.50 +3NR C9 C10 H7 109.511 1.50 +3NR H5 C10 H6 109.368 1.50 +3NR H5 C10 H7 109.368 1.50 +3NR H6 C10 H7 109.368 1.50 +3NR C9 C11 C12 114.417 1.50 +3NR C9 C11 H8 108.724 1.50 +3NR C9 C11 H9 108.724 1.50 +3NR C12 C11 H8 108.710 1.50 +3NR C12 C11 H9 108.710 1.50 +3NR H8 C11 H9 107.785 1.50 +3NR C13 C12 C11 111.584 1.50 +3NR C13 C12 H10 109.488 1.50 +3NR C13 C12 H11 109.488 1.50 +3NR C11 C12 H10 109.485 1.50 +3NR C11 C12 H11 109.485 1.50 +3NR H10 C12 H11 108.244 1.59 +3NR C17 C13 O15 109.943 3.00 +3NR C17 C13 C12 110.578 1.50 +3NR C17 C13 H12 108.840 1.50 +3NR O15 C13 C12 109.871 3.00 +3NR O15 C13 H12 108.947 1.50 +3NR C12 C13 H12 108.824 1.50 +3NR C13 O15 H13 109.945 3.00 +3NR C1 C17 C13 111.787 1.50 +3NR C1 C17 H14 109.212 1.50 +3NR C1 C17 H15 109.212 1.50 +3NR C13 C17 H14 109.151 1.50 +3NR C13 C17 H15 109.151 1.50 +3NR H14 C17 H15 107.979 1.50 +3NR C8 C18 C19 113.511 1.50 +3NR C8 C18 H16 108.840 1.50 +3NR C8 C18 H17 108.840 1.50 +3NR C19 C18 H16 108.864 1.50 +3NR C19 C18 H17 108.864 1.50 +3NR H16 C18 H17 107.743 1.50 +3NR C20 C19 C18 110.915 1.50 +3NR C20 C19 H18 109.799 1.72 +3NR C20 C19 H19 109.799 1.72 +3NR C18 C19 H18 109.353 1.50 +3NR C18 C19 H19 109.353 1.50 +3NR H18 C19 H19 107.936 1.50 +3NR C21 C20 C22 112.681 1.50 +3NR C21 C20 C26 108.915 1.50 +3NR C21 C20 C19 110.907 1.50 +3NR C22 C20 C26 99.199 1.50 +3NR C22 C20 C19 106.767 1.50 +3NR C26 C20 C19 117.755 1.50 +3NR C20 C21 H20 109.964 1.50 +3NR C20 C21 H21 109.964 1.50 +3NR C20 C21 H22 109.964 1.50 +3NR H20 C21 H21 109.325 1.85 +3NR H20 C21 H22 109.325 1.85 +3NR H21 C21 H22 109.325 1.85 +3NR C24 C22 C6 121.792 1.50 +3NR C24 C22 C20 103.931 1.50 +3NR C24 C22 H23 105.570 1.50 +3NR C6 C22 C20 114.263 1.50 +3NR C6 C22 H23 106.088 1.50 +3NR C20 C22 H23 104.619 1.50 +3NR C22 C24 C25 100.244 1.50 +3NR C22 C24 H24 111.757 1.50 +3NR C22 C24 H25 111.757 1.50 +3NR C25 C24 H24 111.608 1.50 +3NR C25 C24 H25 111.608 1.50 +3NR H24 C24 H25 108.071 3.00 +3NR C24 C25 C26 111.844 1.50 +3NR C24 C25 H26 123.727 1.50 +3NR C26 C25 H26 124.434 1.50 +3NR C25 C26 C20 109.516 1.50 +3NR C25 C26 C27 125.407 1.50 +3NR C20 C26 C27 125.070 1.50 +3NR C26 C27 C32 121.360 1.50 +3NR C26 C27 C28 122.387 1.50 +3NR C32 C27 C28 116.259 1.50 +3NR C27 C28 N29 125.228 1.50 +3NR C27 C28 H29 117.412 1.51 +3NR N29 C28 H29 117.360 1.71 +3NR C28 N29 C30 117.063 1.50 +3NR C31 C30 N29 123.054 2.84 +3NR C31 C30 H30 118.687 1.50 +3NR N29 C30 H30 118.259 1.50 +3NR C32 C31 C30 118.717 1.50 +3NR C32 C31 H31 120.652 1.50 +3NR C30 C31 H31 120.631 1.50 +3NR C27 C32 C31 119.679 1.50 +3NR C27 C32 H32 120.114 1.50 +3NR C31 C32 H32 120.207 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -288,37 +353,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3NR sp2_sp2_4 C17 C1 C2 C3 0.000 5.0 2 -3NR sp2_sp3_4 C2 C1 C17 C13 180.000 10.0 6 -3NR sp2_sp3_20 C2 C1 C9 C10 120.000 10.0 6 -3NR sp3_sp3_11 C11 C12 C13 O15 180.000 10.0 3 -3NR sp3_sp3_136 C17 C13 O15 H13 180.000 10.0 3 -3NR sp3_sp3_4 O15 C13 C17 C1 180.000 10.0 3 -3NR sp3_sp3_64 C8 C18 C19 C20 -60.000 10.0 3 -3NR sp3_sp3_56 C18 C19 C20 C21 180.000 10.0 3 -3NR sp3_sp3_127 C22 C20 C21 H20 180.000 10.0 3 -3NR sp3_sp3_49 C21 C20 C22 C24 180.000 10.0 3 -3NR sp2_sp3_26 C25 C26 C20 C21 120.000 10.0 6 -3NR sp3_sp3_112 C6 C22 C24 C25 180.000 10.0 3 -3NR sp2_sp3_13 C26 C25 C24 C22 0.000 10.0 6 -3NR other_tor_1 N4 C3 C2 C5 90.000 10.0 1 -3NR sp2_sp3_10 C3 C2 C5 C6 180.000 10.0 6 -3NR sp2_sp2_5 C24 C25 C26 C20 0.000 5.0 2 -3NR sp2_sp2_11 C25 C26 C27 C32 0.000 5.0 2 -3NR const_19 C26 C27 C28 N29 180.000 10.0 2 -3NR const_sp2_sp2_3 C26 C27 C32 C31 180.000 5.0 2 -3NR const_15 C27 C28 N29 C30 0.000 10.0 2 -3NR const_13 C31 C30 N29 C28 0.000 10.0 2 -3NR const_sp2_sp2_9 N29 C30 C31 C32 0.000 5.0 2 -3NR const_sp2_sp2_5 C30 C31 C32 C27 0.000 5.0 2 -3NR sp3_sp3_83 C2 C5 C6 C22 180.000 10.0 3 -3NR sp3_sp3_41 C24 C22 C6 C5 60.000 10.0 3 -3NR sp3_sp3_91 C5 C6 C8 C9 -60.000 10.0 3 -3NR sp3_sp3_73 C19 C18 C8 C6 60.000 10.0 3 -3NR sp3_sp3_101 C6 C8 C9 C10 180.000 10.0 3 -3NR sp3_sp3_118 H5 C10 C9 C1 180.000 10.0 3 -3NR sp3_sp3_29 C12 C11 C9 C10 180.000 10.0 3 -3NR sp3_sp3_19 C9 C11 C12 C13 -60.000 10.0 3 +3NR sp2_sp2_1 C17 C1 C2 C3 0.000 5.0 1 +3NR sp2_sp3_1 C2 C1 C17 C13 180.000 20.0 6 +3NR sp2_sp3_2 C2 C1 C9 C10 120.000 20.0 6 +3NR sp3_sp3_1 C11 C12 C13 O15 180.000 10.0 3 +3NR sp3_sp3_2 C17 C13 O15 H13 180.000 10.0 3 +3NR sp3_sp3_3 O15 C13 C17 C1 180.000 10.0 3 +3NR sp3_sp3_4 C8 C18 C19 C20 -60.000 10.0 3 +3NR sp3_sp3_5 C18 C19 C20 C21 180.000 10.0 3 +3NR sp3_sp3_6 C22 C20 C21 H20 180.000 10.0 3 +3NR sp3_sp3_7 C21 C20 C22 C24 180.000 10.0 3 +3NR sp2_sp3_3 C25 C26 C20 C21 120.000 20.0 6 +3NR sp3_sp3_8 C6 C22 C24 C25 180.000 10.0 3 +3NR sp2_sp3_4 C26 C25 C24 C22 0.000 20.0 6 +3NR sp2_sp3_5 C3 C2 C5 C6 180.000 20.0 6 +3NR sp2_sp2_2 C24 C25 C26 C20 0.000 5.0 1 +3NR sp2_sp2_3 C25 C26 C27 C32 0.000 5.0 2 +3NR const_0 C26 C27 C28 N29 180.000 0.0 1 +3NR const_1 C26 C27 C32 C31 180.000 0.0 1 +3NR const_2 C27 C28 N29 C30 0.000 0.0 1 +3NR const_3 C31 C30 N29 C28 0.000 0.0 1 +3NR const_4 N29 C30 C31 C32 0.000 0.0 1 +3NR const_5 C30 C31 C32 C27 0.000 0.0 1 +3NR sp3_sp3_9 C2 C5 C6 C22 180.000 10.0 3 +3NR sp3_sp3_10 C24 C22 C6 C5 60.000 10.0 3 +3NR sp3_sp3_11 C5 C6 C8 C9 -60.000 10.0 3 +3NR sp3_sp3_12 C19 C18 C8 C6 60.000 10.0 3 +3NR sp3_sp3_13 C6 C8 C9 C10 180.000 10.0 3 +3NR sp3_sp3_14 H5 C10 C9 C1 180.000 10.0 3 +3NR sp3_sp3_15 C12 C11 C9 C10 180.000 10.0 3 +3NR sp3_sp3_16 C9 C11 C12 C13 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -327,63 +392,101 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -3NR chir_1 C6 C22 C8 C5 negative -3NR chir_2 C8 C9 C6 C18 positive -3NR chir_3 C9 C1 C8 C11 negative -3NR chir_4 C13 O15 C17 C12 positive -3NR chir_5 C20 C26 C22 C19 positive -3NR chir_6 C22 C20 C6 C24 positive +3NR chir_1 C6 C22 C8 C5 negative +3NR chir_2 C8 C9 C6 C18 positive +3NR chir_3 C9 C1 C8 C11 negative +3NR chir_4 C13 O15 C17 C12 positive +3NR chir_5 C20 C26 C22 C19 positive +3NR chir_6 C22 C20 C6 C24 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3NR plan-1 C26 0.020 -3NR plan-1 C27 0.020 -3NR plan-1 C28 0.020 -3NR plan-1 C30 0.020 -3NR plan-1 C31 0.020 -3NR plan-1 C32 0.020 -3NR plan-1 H29 0.020 -3NR plan-1 H30 0.020 -3NR plan-1 H31 0.020 -3NR plan-1 H32 0.020 -3NR plan-1 N29 0.020 -3NR plan-2 C1 0.020 -3NR plan-2 C17 0.020 -3NR plan-2 C2 0.020 -3NR plan-2 C9 0.020 -3NR plan-3 C1 0.020 -3NR plan-3 C2 0.020 -3NR plan-3 C3 0.020 -3NR plan-3 C5 0.020 -3NR plan-4 C24 0.020 -3NR plan-4 C25 0.020 -3NR plan-4 C26 0.020 -3NR plan-4 H26 0.020 -3NR plan-5 C20 0.020 -3NR plan-5 C25 0.020 -3NR plan-5 C26 0.020 -3NR plan-5 C27 0.020 +3NR plan-1 C26 0.020 +3NR plan-1 C27 0.020 +3NR plan-1 C28 0.020 +3NR plan-1 C30 0.020 +3NR plan-1 C31 0.020 +3NR plan-1 C32 0.020 +3NR plan-1 H29 0.020 +3NR plan-1 H30 0.020 +3NR plan-1 H31 0.020 +3NR plan-1 H32 0.020 +3NR plan-1 N29 0.020 +3NR plan-2 C1 0.020 +3NR plan-2 C17 0.020 +3NR plan-2 C2 0.020 +3NR plan-2 C9 0.020 +3NR plan-3 C1 0.020 +3NR plan-3 C2 0.020 +3NR plan-3 C3 0.020 +3NR plan-3 C5 0.020 +3NR plan-4 C24 0.020 +3NR plan-4 C25 0.020 +3NR plan-4 C26 0.020 +3NR plan-4 H26 0.020 +3NR plan-5 C20 0.020 +3NR plan-5 C25 0.020 +3NR plan-5 C26 0.020 +3NR plan-5 C27 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3NR ring-1 C1 NO +3NR ring-1 C9 NO +3NR ring-1 C11 NO +3NR ring-1 C12 NO +3NR ring-1 C13 NO +3NR ring-1 C17 NO +3NR ring-2 C1 NO +3NR ring-2 C2 NO +3NR ring-2 C5 NO +3NR ring-2 C6 NO +3NR ring-2 C8 NO +3NR ring-2 C9 NO +3NR ring-3 C6 NO +3NR ring-3 C8 NO +3NR ring-3 C18 NO +3NR ring-3 C19 NO +3NR ring-3 C20 NO +3NR ring-3 C22 NO +3NR ring-4 C20 NO +3NR ring-4 C22 NO +3NR ring-4 C24 NO +3NR ring-4 C25 NO +3NR ring-4 C26 NO +3NR ring-5 C27 YES +3NR ring-5 C28 YES +3NR ring-5 N29 YES +3NR ring-5 C30 YES +3NR ring-5 C31 YES +3NR ring-5 C32 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3NR SMILES ACDLabs 12.01 N#CC4=C1CC(O)CCC1(C)C5CCC3(C(c2cccnc2)=CCC3C5C4)C -3NR InChI InChI 1.03 InChI=1S/C25H30N2O/c1-24-10-8-22-19(21(24)6-5-20(24)16-4-3-11-27-15-16)12-17(14-26)23-13-18(28)7-9-25(22,23)2/h3-5,11,15,18-19,21-22,28H,6-10,12-13H2,1-2H3/t18-,19-,21-,22-,24+,25+/m0/s1 -3NR InChIKey InChI 1.03 XMYHDPOWFDNIDA-SQRYLOHGSA-N -3NR SMILES_CANONICAL CACTVS 3.385 C[C@]12CC[C@H](O)CC1=C(C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5cccnc5)C#N -3NR SMILES CACTVS 3.385 C[C]12CC[CH](O)CC1=C(C[CH]3[CH]2CC[C]4(C)[CH]3CC=C4c5cccnc5)C#N -3NR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C[C@]12CC[C@@H](CC1=C(C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4c5cccnc5)C)C#N)O -3NR SMILES "OpenEye OEToolkits" 1.7.6 CC12CCC(CC1=C(CC3C2CCC4(C3CC=C4c5cccnc5)C)C#N)O +3NR SMILES ACDLabs 12.01 "N#CC4=C1CC(O)CCC1(C)C5CCC3(C(c2cccnc2)=CCC3C5C4)C" +3NR InChI InChI 1.03 "InChI=1S/C25H30N2O/c1-24-10-8-22-19(21(24)6-5-20(24)16-4-3-11-27-15-16)12-17(14-26)23-13-18(28)7-9-25(22,23)2/h3-5,11,15,18-19,21-22,28H,6-10,12-13H2,1-2H3/t18-,19-,21-,22-,24+,25+/m0/s1" +3NR InChIKey InChI 1.03 XMYHDPOWFDNIDA-SQRYLOHGSA-N +3NR SMILES_CANONICAL CACTVS 3.385 "C[C@]12CC[C@H](O)CC1=C(C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5cccnc5)C#N" +3NR SMILES CACTVS 3.385 "C[C]12CC[CH](O)CC1=C(C[CH]3[CH]2CC[C]4(C)[CH]3CC=C4c5cccnc5)C#N" +3NR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@]12CC[C@@H](CC1=C(C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4c5cccnc5)C)C#N)O" +3NR SMILES "OpenEye OEToolkits" 1.7.6 "CC12CCC(CC1=C(CC3C2CCC4(C3CC=C4c5cccnc5)C)C#N)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3NR acedrg 243 "dictionary generator" -3NR acedrg_database 11 "data source" -3NR rdkit 2017.03.2 "Chemoinformatics tool" -3NR refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3NR acedrg 326 "dictionary generator" +3NR acedrg_database 12 "data source" +3NR rdkit 2023.03.3 "Chemoinformatics tool" +3NR servalcat 0.4.120 'optimization tool' diff --git a/3/3OB.cif b/3/3OB.cif index c1180a032..7b1c226ce 100644 --- a/3/3OB.cif +++ b/3/3OB.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,144 +7,207 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3OB 3OB 3-chloro-5-({6-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-3-(dimethylamino)-2-oxo-1,2-dihydropyridin-4-yl}oxy)benzonitrile NON-POLYMER 56 33 . -# +3OB 3OB "3-chloro-5-({6-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-3-(dimethylamino)-2-oxo-1,2-dihydropyridin-4-yl}oxy)benzonitrile" NON-POLYMER 56 33 . + data_comp_3OB -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3OB C1 C CR6 0 48.838 63.291 21.149 -3OB C2 C CR16 0 49.044 61.915 21.053 -3OB C3 C CR6 0 48.929 61.294 19.821 -3OB C4 C CR16 0 48.608 62.016 18.683 -3OB C5 C CR6 0 48.412 63.383 18.771 -3OB C6 C CR16 0 48.519 64.019 20.001 -3OB O7 O O2 0 48.083 64.211 17.695 -3OB C8 C CSP 0 48.952 63.962 22.419 -3OB CL9 CL CL 0 49.184 59.577 19.693 -3OB C10 C CR6 0 48.646 64.012 16.437 -3OB C11 C CR16 0 50.004 63.731 16.257 -3OB C12 C CR6 0 50.519 63.544 14.995 -3OB N13 N NR6 0 49.685 63.657 13.917 -3OB C14 C CR6 0 48.337 63.938 14.005 -3OB C15 C CR6 0 47.808 64.121 15.311 -3OB N16 N N 0 46.478 64.413 15.474 -3OB O17 O O 0 47.683 64.010 12.960 -3OB C18 C CH3 0 45.541 63.422 15.963 -3OB C19 C CH3 0 45.958 65.726 15.151 -3OB C20 C CH2 0 51.976 63.243 14.762 -3OB N21 N NSP 0 49.034 64.461 23.451 -3OB C22 C C 0 52.672 64.307 13.912 -3OB O23 O O 0 53.239 63.958 12.876 -3OB N24 N NR6 0 52.685 65.602 14.338 -3OB C25 C CH2 0 52.909 66.718 13.374 -3OB C26 C CH2 0 51.405 66.975 15.908 -3OB C27 C CH2 0 52.603 66.061 15.730 -3OB C28 C CR66 0 51.376 68.074 14.880 -3OB C29 C CR66 0 52.082 67.942 13.684 -3OB C30 C CR16 0 52.037 68.971 12.745 -3OB C31 C CR16 0 51.295 70.117 12.984 -3OB C32 C CR16 0 50.590 70.249 14.166 -3OB C33 C CR16 0 50.628 69.236 15.105 -3OB H2 H H 0 49.259 61.412 21.814 -3OB H4 H H 0 48.536 61.577 17.847 -3OB H6 H H 0 48.379 64.947 20.059 -3OB H11 H H 0 50.572 63.660 17.006 -3OB HN13 H H 0 50.019 63.539 13.115 -3OB H18 H H 0 45.992 62.570 16.087 -3OB H18A H H 0 44.820 63.313 15.322 -3OB H18B H H 0 45.173 63.716 16.812 -3OB H19 H H 0 46.656 66.272 14.750 -3OB H19A H H 0 45.640 66.158 15.960 -3OB H19B H H 0 45.222 65.639 14.524 -3OB H20 H H 0 52.051 62.379 14.309 -3OB H20A H H 0 52.435 63.165 15.622 -3OB H25 H H 0 53.856 66.964 13.385 -3OB H25A H H 0 52.692 66.419 12.468 -3OB H26 H H 0 51.432 67.371 16.803 -3OB H26A H H 0 50.583 66.450 15.838 -3OB H27 H H 0 53.415 66.547 15.955 -3OB H27A H H 0 52.530 65.307 16.338 -3OB H30 H H 0 52.517 68.886 11.938 -3OB H31 H H 0 51.272 70.806 12.340 -3OB H32 H H 0 50.083 71.029 14.331 -3OB H33 H H 0 50.145 69.327 15.913 +3OB C1 C1 C CR6 0 48.562 63.029 21.300 +3OB C2 C2 C CR16 0 49.154 61.772 21.240 +3OB C3 C3 C CR6 0 49.413 61.218 20.005 +3OB C4 C4 C CR16 0 49.110 61.873 18.832 +3OB C5 C5 C CR6 0 48.505 63.123 18.888 +3OB C6 C6 C CR16 0 48.244 63.699 20.121 +3OB O7 O7 O O 0 48.136 63.930 17.792 +3OB C8 C8 C CSP 0 48.278 63.637 22.576 +3OB CL9 CL9 CL CL 0 50.154 59.645 19.915 +3OB C10 C10 C CR6 0 48.670 63.929 16.489 +3OB C11 C11 C CR16 0 49.999 63.616 16.238 +3OB C12 C12 C CR6 0 50.519 63.639 14.959 +3OB N13 N13 N NH1 0 49.704 63.967 13.916 +3OB C14 C14 C CR6 0 48.379 64.290 14.059 +3OB C15 C15 C CR6 0 47.824 64.323 15.425 +3OB N16 N16 N NH0 0 46.432 64.602 15.617 +3OB O17 O17 O O 0 47.759 64.565 13.029 +3OB C18 C18 C CH3 0 45.542 63.804 16.463 +3OB C19 C19 C CH3 0 45.824 65.824 15.084 +3OB C20 C20 C CH2 0 51.970 63.296 14.696 +3OB N21 N21 N NSP 0 48.053 64.118 23.588 +3OB C22 C22 C C 0 52.749 64.336 13.896 +3OB O23 O23 O O 0 53.355 63.954 12.893 +3OB N24 N24 N NH0 0 52.815 65.629 14.323 +3OB C25 C25 C CH2 0 53.085 66.729 13.372 +3OB C26 C26 C CH2 0 51.553 67.078 15.842 +3OB C27 C27 C CH2 0 52.754 66.167 15.694 +3OB C28 C28 C CR66 0 51.420 68.070 14.714 +3OB C29 C29 C CR66 0 52.135 67.914 13.532 +3OB C30 C30 C CR16 0 51.991 68.840 12.505 +3OB C31 C31 C CR16 0 51.135 69.914 12.644 +3OB C32 C32 C CR16 0 50.415 70.076 13.810 +3OB C33 C33 C CR16 0 50.552 69.164 14.835 +3OB H2 H2 H H 0 49.376 61.304 22.024 +3OB H4 H4 H H 0 49.290 61.465 18.006 +3OB H6 H6 H H 0 47.842 64.552 20.162 +3OB H11 H11 H H 0 50.556 63.408 16.947 +3OB HN13 HN13 H H 0 50.033 63.977 13.078 +3OB H18 H18 H H 0 45.947 62.937 16.637 +3OB H18A H18A H H 0 44.688 63.660 16.013 +3OB H18B H18B H H 0 45.393 64.262 17.310 +3OB H19 H19 H H 0 46.497 66.358 14.627 +3OB H19A H19A H H 0 45.448 66.357 15.809 +3OB H19B H19B H H 0 45.121 65.595 14.449 +3OB H20 H20 H H 0 52.001 62.447 14.210 +3OB H20A H20A H H 0 52.427 63.154 15.550 +3OB H25 H25 H H 0 53.009 66.395 12.453 +3OB H25A H25A H H 0 54.007 67.043 13.493 +3OB H26 H26 H H 0 51.620 67.562 16.694 +3OB H26A H26A H H 0 50.739 66.533 15.890 +3OB H27 H27 H H 0 53.575 66.671 15.895 +3OB H27A H27A H H 0 52.690 65.436 16.345 +3OB H30 H30 H H 0 52.483 68.732 11.704 +3OB H31 H31 H H 0 51.043 70.537 11.942 +3OB H32 H32 H H 0 49.830 70.810 13.907 +3OB H33 H33 H H 0 50.058 69.278 15.634 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3OB C1 C[6a](C[6a]C[6a]H)2(CN){1|Cl<1>,1|C<3>,1|O<2>} +3OB C2 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,2|H<1>} +3OB C3 C[6a](C[6a]C[6a]H)2(Cl){1|C<2>,1|C<3>,1|O<2>} +3OB C4 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +3OB C5 C[6a](C[6a]C[6a]H)2(OC[6a]){1|Cl<1>,1|C<2>,1|C<3>} +3OB C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +3OB O7 O(C[6a]C[6a]2)2 +3OB C8 C(C[6a]C[6a]2)(N) +3OB CL9 Cl(C[6a]C[6a]2) +3OB C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(OC[6a]){1|C<4>,1|N<3>,1|O<1>} +3OB C11 C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>,1|N<3>} +3OB C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(CCHH){1|C<3>,1|O<1>,1|O<2>} +3OB N13 N[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +3OB C14 C[6a](C[6a]C[6a]N)(N[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|O<2>} +3OB C15 C[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(NCC){1|C<3>,2|H<1>} +3OB N16 N(C[6a]C[6a]2)(CH3)2 +3OB O17 O(C[6a]C[6a]N[6a]) +3OB C18 C(NC[6a]C)(H)3 +3OB C19 C(NC[6a]C)(H)3 +3OB C20 C(C[6a]C[6a]N[6a])(CN[6]O)(H)2 +3OB N21 N(CC[6a]) +3OB C22 C(N[6]C[6]2)(CC[6a]HH)(O) +3OB O23 O(CN[6]C) +3OB N24 N[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CCO){2|C<3>,2|H<1>} +3OB C25 C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(H)2{1|C<4>,2|C<3>,3|H<1>} +3OB C26 C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(H)2{1|C<4>,1|H<1>,3|C<3>} +3OB C27 C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(H)2{2|C<3>,2|H<1>} +3OB C28 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(C[6]C[6]HH){1|C<3>,1|N<3>,6|H<1>} +3OB C29 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(C[6]N[6]HH){1|C<4>,2|C<3>,4|H<1>} +3OB C30 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>,3|H<1>} +3OB C31 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +3OB C32 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +3OB C33 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(H){1|C<3>,2|C<4>,3|H<1>} +3OB H2 H(C[6a]C[6a]2) +3OB H4 H(C[6a]C[6a]2) +3OB H6 H(C[6a]C[6a]2) +3OB H11 H(C[6a]C[6a]2) +3OB HN13 H(N[6a]C[6a]2) +3OB H18 H(CHHN) +3OB H18A H(CHHN) +3OB H18B H(CHHN) +3OB H19 H(CHHN) +3OB H19A H(CHHN) +3OB H19B H(CHHN) +3OB H20 H(CC[6a]CH) +3OB H20A H(CC[6a]CH) +3OB H25 H(C[6]C[6,6a]N[6]H) +3OB H25A H(C[6]C[6,6a]N[6]H) +3OB H26 H(C[6]C[6,6a]C[6]H) +3OB H26A H(C[6]C[6,6a]C[6]H) +3OB H27 H(C[6]C[6]N[6]H) +3OB H27A H(C[6]C[6]N[6]H) +3OB H30 H(C[6a]C[6,6a]C[6a]) +3OB H31 H(C[6a]C[6a]2) +3OB H32 H(C[6a]C[6a]2) +3OB H33 H(C[6a]C[6,6a]C[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3OB C1 C2 DOUBLE y 1.391 0.0100 1.391 0.0100 -3OB C1 C6 SINGLE y 1.393 0.0100 1.393 0.0100 -3OB C1 C8 SINGLE n 1.441 0.0104 1.441 0.0104 -3OB C2 C3 SINGLE y 1.380 0.0117 1.380 0.0117 -3OB C3 C4 DOUBLE y 1.381 0.0107 1.381 0.0107 -3OB C3 CL9 SINGLE n 1.741 0.0100 1.741 0.0100 -3OB C4 C5 SINGLE y 1.377 0.0108 1.377 0.0108 -3OB C5 C6 DOUBLE y 1.385 0.0100 1.385 0.0100 -3OB C5 O7 SINGLE n 1.390 0.0110 1.390 0.0110 -3OB O7 C10 SINGLE n 1.378 0.0158 1.378 0.0158 -3OB C8 N21 TRIPLE n 1.149 0.0200 1.149 0.0200 -3OB C10 C11 SINGLE y 1.387 0.0133 1.387 0.0133 -3OB C10 C15 DOUBLE y 1.400 0.0100 1.400 0.0100 -3OB C11 C12 DOUBLE y 1.367 0.0200 1.367 0.0200 -3OB C12 N13 SINGLE y 1.365 0.0101 1.365 0.0101 -3OB C12 C20 SINGLE n 1.505 0.0100 1.505 0.0100 -3OB N13 C14 SINGLE y 1.375 0.0128 1.375 0.0128 -3OB C14 C15 SINGLE y 1.403 0.0180 1.403 0.0180 -3OB C14 O17 DOUBLE n 1.233 0.0138 1.233 0.0138 -3OB C15 N16 SINGLE n 1.367 0.0116 1.367 0.0116 -3OB N16 C18 SINGLE n 1.447 0.0119 1.447 0.0119 -3OB N16 C19 SINGLE n 1.447 0.0119 1.447 0.0119 -3OB C20 C22 SINGLE n 1.524 0.0135 1.524 0.0135 -3OB C22 O23 DOUBLE n 1.231 0.0100 1.231 0.0100 -3OB C22 N24 SINGLE n 1.354 0.0100 1.354 0.0100 -3OB N24 C25 SINGLE n 1.473 0.0184 1.473 0.0184 -3OB N24 C27 SINGLE n 1.463 0.0100 1.463 0.0100 -3OB C25 C29 SINGLE n 1.506 0.0100 1.506 0.0100 -3OB C26 C27 SINGLE n 1.516 0.0100 1.516 0.0100 -3OB C26 C28 SINGLE n 1.504 0.0100 1.504 0.0100 -3OB C28 C29 DOUBLE y 1.387 0.0100 1.387 0.0100 -3OB C28 C33 SINGLE y 1.397 0.0100 1.397 0.0100 -3OB C29 C30 SINGLE y 1.389 0.0100 1.389 0.0100 -3OB C30 C31 DOUBLE y 1.382 0.0100 1.382 0.0100 -3OB C31 C32 SINGLE y 1.380 0.0108 1.380 0.0108 -3OB C32 C33 DOUBLE y 1.379 0.0100 1.379 0.0100 -3OB C2 H2 SINGLE n 1.082 0.0130 0.938 0.0130 -3OB C4 H4 SINGLE n 1.082 0.0130 0.947 0.0100 -3OB C6 H6 SINGLE n 1.082 0.0130 0.940 0.0117 -3OB C11 H11 SINGLE n 1.082 0.0130 0.943 0.0196 -3OB N13 HN13 SINGLE n 1.016 0.0100 0.876 0.0200 -3OB C18 H18 SINGLE n 1.089 0.0100 0.971 0.0181 -3OB C18 H18A SINGLE n 1.089 0.0100 0.971 0.0181 -3OB C18 H18B SINGLE n 1.089 0.0100 0.971 0.0181 -3OB C19 H19 SINGLE n 1.089 0.0100 0.971 0.0181 -3OB C19 H19A SINGLE n 1.089 0.0100 0.971 0.0181 -3OB C19 H19B SINGLE n 1.089 0.0100 0.971 0.0181 -3OB C20 H20 SINGLE n 1.089 0.0100 0.979 0.0162 -3OB C20 H20A SINGLE n 1.089 0.0100 0.979 0.0162 -3OB C25 H25 SINGLE n 1.089 0.0100 0.979 0.0103 -3OB C25 H25A SINGLE n 1.089 0.0100 0.979 0.0103 -3OB C26 H26 SINGLE n 1.089 0.0100 0.979 0.0162 -3OB C26 H26A SINGLE n 1.089 0.0100 0.979 0.0162 -3OB C27 H27 SINGLE n 1.089 0.0100 0.973 0.0100 -3OB C27 H27A SINGLE n 1.089 0.0100 0.973 0.0100 -3OB C30 H30 SINGLE n 1.082 0.0130 0.943 0.0132 -3OB C31 H31 SINGLE n 1.082 0.0130 0.944 0.0178 -3OB C32 H32 SINGLE n 1.082 0.0130 0.944 0.0178 -3OB C33 H33 SINGLE n 1.082 0.0130 0.946 0.0179 +3OB C1 C2 DOUBLE y 1.391 0.0100 1.391 0.0100 +3OB C1 C6 SINGLE y 1.391 0.0115 1.391 0.0115 +3OB C1 C8 SINGLE n 1.441 0.0105 1.441 0.0105 +3OB C2 C3 SINGLE y 1.380 0.0100 1.380 0.0100 +3OB C3 C4 DOUBLE y 1.379 0.0100 1.379 0.0100 +3OB C3 CL9 SINGLE n 1.741 0.0122 1.741 0.0122 +3OB C4 C5 SINGLE y 1.386 0.0100 1.386 0.0100 +3OB C5 C6 DOUBLE y 1.384 0.0100 1.384 0.0100 +3OB C5 O7 SINGLE n 1.391 0.0148 1.391 0.0148 +3OB O7 C10 SINGLE n 1.377 0.0183 1.377 0.0183 +3OB C8 N21 TRIPLE n 1.143 0.0104 1.143 0.0104 +3OB C10 C11 SINGLE y 1.382 0.0100 1.382 0.0100 +3OB C10 C15 DOUBLE y 1.397 0.0126 1.397 0.0126 +3OB C11 C12 DOUBLE y 1.387 0.0149 1.387 0.0149 +3OB C12 N13 SINGLE y 1.370 0.0121 1.370 0.0121 +3OB C12 C20 SINGLE n 1.510 0.0100 1.510 0.0100 +3OB N13 C14 SINGLE y 1.373 0.0100 1.373 0.0100 +3OB C14 C15 SINGLE y 1.451 0.0170 1.451 0.0170 +3OB C14 O17 DOUBLE n 1.232 0.0129 1.232 0.0129 +3OB C15 N16 SINGLE n 1.378 0.0200 1.378 0.0200 +3OB N16 C18 SINGLE n 1.448 0.0137 1.448 0.0137 +3OB N16 C19 SINGLE n 1.448 0.0137 1.448 0.0137 +3OB C20 C22 SINGLE n 1.519 0.0100 1.519 0.0100 +3OB C22 O23 DOUBLE n 1.230 0.0100 1.230 0.0100 +3OB C22 N24 SINGLE n 1.348 0.0100 1.348 0.0100 +3OB N24 C25 SINGLE n 1.463 0.0126 1.463 0.0126 +3OB N24 C27 SINGLE n 1.463 0.0100 1.463 0.0100 +3OB C25 C29 SINGLE n 1.516 0.0200 1.516 0.0200 +3OB C26 C27 SINGLE n 1.512 0.0100 1.512 0.0100 +3OB C26 C28 SINGLE n 1.500 0.0149 1.500 0.0149 +3OB C28 C29 DOUBLE y 1.386 0.0140 1.386 0.0140 +3OB C28 C33 SINGLE y 1.401 0.0130 1.401 0.0130 +3OB C29 C30 SINGLE y 1.389 0.0100 1.389 0.0100 +3OB C30 C31 DOUBLE y 1.381 0.0100 1.381 0.0100 +3OB C31 C32 SINGLE y 1.381 0.0114 1.381 0.0114 +3OB C32 C33 DOUBLE y 1.379 0.0107 1.379 0.0107 +3OB C2 H2 SINGLE n 1.085 0.0150 0.940 0.0158 +3OB C4 H4 SINGLE n 1.085 0.0150 0.940 0.0142 +3OB C6 H6 SINGLE n 1.085 0.0150 0.944 0.0200 +3OB C11 H11 SINGLE n 1.085 0.0150 0.928 0.0200 +3OB N13 HN13 SINGLE n 1.013 0.0120 0.901 0.0200 +3OB C18 H18 SINGLE n 1.092 0.0100 0.973 0.0189 +3OB C18 H18A SINGLE n 1.092 0.0100 0.973 0.0189 +3OB C18 H18B SINGLE n 1.092 0.0100 0.973 0.0189 +3OB C19 H19 SINGLE n 1.092 0.0100 0.973 0.0189 +3OB C19 H19A SINGLE n 1.092 0.0100 0.973 0.0189 +3OB C19 H19B SINGLE n 1.092 0.0100 0.973 0.0189 +3OB C20 H20 SINGLE n 1.092 0.0100 0.978 0.0143 +3OB C20 H20A SINGLE n 1.092 0.0100 0.978 0.0143 +3OB C25 H25 SINGLE n 1.092 0.0100 0.980 0.0169 +3OB C25 H25A SINGLE n 1.092 0.0100 0.980 0.0169 +3OB C26 H26 SINGLE n 1.092 0.0100 0.981 0.0155 +3OB C26 H26A SINGLE n 1.092 0.0100 0.981 0.0155 +3OB C27 H27 SINGLE n 1.092 0.0100 0.982 0.0115 +3OB C27 H27A SINGLE n 1.092 0.0100 0.982 0.0115 +3OB C30 H30 SINGLE n 1.085 0.0150 0.946 0.0195 +3OB C31 H31 SINGLE n 1.085 0.0150 0.943 0.0200 +3OB C32 H32 SINGLE n 1.085 0.0150 0.943 0.0200 +3OB C33 H33 SINGLE n 1.085 0.0150 0.947 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -153,107 +215,108 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3OB C2 C1 C6 119.359 1.50 -3OB C2 C1 C8 120.652 1.50 -3OB C6 C1 C8 119.989 1.50 -3OB C1 C2 C3 119.541 1.50 -3OB C1 C2 H2 120.450 1.50 -3OB C3 C2 H2 120.009 1.50 -3OB C2 C3 C4 121.078 1.50 -3OB C2 C3 CL9 119.745 1.50 -3OB C4 C3 CL9 119.177 1.50 -3OB C3 C4 C5 119.681 1.50 -3OB C3 C4 H4 120.344 1.50 -3OB C5 C4 H4 119.975 1.50 -3OB C4 C5 C6 120.215 1.50 -3OB C4 C5 O7 120.425 3.00 -3OB C6 C5 O7 119.360 3.00 -3OB C1 C6 C5 120.125 1.50 -3OB C1 C6 H6 120.067 1.50 -3OB C5 C6 H6 119.808 1.50 -3OB C5 O7 C10 117.928 1.50 -3OB C1 C8 N21 177.968 1.50 -3OB O7 C10 C11 120.781 3.00 -3OB O7 C10 C15 119.683 2.79 -3OB C11 C10 C15 119.535 1.50 -3OB C10 C11 C12 120.765 1.50 -3OB C10 C11 H11 119.613 1.50 -3OB C12 C11 H11 119.621 1.50 -3OB C11 C12 N13 119.575 1.50 -3OB C11 C12 C20 121.675 1.50 -3OB N13 C12 C20 118.750 2.34 -3OB C12 N13 C14 124.342 1.50 -3OB C12 N13 HN13 118.467 2.27 -3OB C14 N13 HN13 117.190 1.78 -3OB N13 C14 C15 116.046 1.63 -3OB N13 C14 O17 118.681 1.50 -3OB C15 C14 O17 125.272 2.00 -3OB C10 C15 C14 119.736 1.58 -3OB C10 C15 N16 119.578 2.76 -3OB C14 C15 N16 120.686 1.50 -3OB C15 N16 C18 121.020 1.50 -3OB C15 N16 C19 121.020 1.50 -3OB C18 N16 C19 117.960 1.50 -3OB N16 C18 H18 109.662 1.50 -3OB N16 C18 H18A 109.662 1.50 -3OB N16 C18 H18B 109.662 1.50 -3OB H18 C18 H18A 109.352 1.56 -3OB H18 C18 H18B 109.352 1.56 -3OB H18A C18 H18B 109.352 1.56 -3OB N16 C19 H19 109.662 1.50 -3OB N16 C19 H19A 109.662 1.50 -3OB N16 C19 H19B 109.662 1.50 -3OB H19 C19 H19A 109.352 1.56 -3OB H19 C19 H19B 109.352 1.56 -3OB H19A C19 H19B 109.352 1.56 -3OB C12 C20 C22 113.540 2.05 -3OB C12 C20 H20 108.989 1.50 -3OB C12 C20 H20A 108.989 1.50 -3OB C22 C20 H20 108.887 1.50 -3OB C22 C20 H20A 108.887 1.50 -3OB H20 C20 H20A 107.685 1.56 -3OB C20 C22 O23 120.096 1.50 -3OB C20 C22 N24 117.849 1.50 -3OB O23 C22 N24 122.056 1.50 -3OB C22 N24 C25 122.459 2.86 -3OB C22 N24 C27 122.769 3.00 -3OB C25 N24 C27 114.772 1.50 -3OB N24 C25 C29 111.390 1.77 -3OB N24 C25 H25 109.329 1.50 -3OB N24 C25 H25A 109.329 1.50 -3OB C29 C25 H25 109.194 1.50 -3OB C29 C25 H25A 109.194 1.50 -3OB H25 C25 H25A 107.777 1.50 -3OB C27 C26 C28 111.249 1.50 -3OB C27 C26 H26 109.435 1.50 -3OB C27 C26 H26A 109.435 1.50 -3OB C28 C26 H26 109.345 1.50 -3OB C28 C26 H26A 109.345 1.50 -3OB H26 C26 H26A 107.965 1.50 -3OB N24 C27 C26 110.003 1.50 -3OB N24 C27 H27 109.531 1.50 -3OB N24 C27 H27A 109.531 1.50 -3OB C26 C27 H27 109.593 1.50 -3OB C26 C27 H27A 109.593 1.50 -3OB H27 C27 H27A 108.037 1.50 -3OB C26 C28 C29 119.328 1.99 -3OB C26 C28 C33 121.499 1.63 -3OB C29 C28 C33 119.173 1.50 -3OB C25 C29 C28 119.915 2.43 -3OB C25 C29 C30 120.530 2.20 -3OB C28 C29 C30 119.555 1.50 -3OB C29 C30 C31 120.389 1.50 -3OB C29 C30 H30 119.750 1.50 -3OB C31 C30 H30 119.862 1.50 -3OB C30 C31 C32 119.986 1.50 -3OB C30 C31 H31 119.970 1.50 -3OB C32 C31 H31 120.044 1.50 -3OB C31 C32 C33 119.986 1.50 -3OB C31 C32 H32 120.044 1.50 -3OB C33 C32 H32 119.970 1.50 -3OB C28 C33 C32 120.911 1.50 -3OB C28 C33 H33 119.333 1.50 -3OB C32 C33 H33 119.755 1.50 +3OB C2 C1 C6 119.204 1.50 +3OB C2 C1 C8 120.547 1.50 +3OB C6 C1 C8 120.249 1.50 +3OB C1 C2 C3 119.127 1.50 +3OB C1 C2 H2 120.810 1.50 +3OB C3 C2 H2 120.062 1.50 +3OB C2 C3 C4 122.488 1.50 +3OB C2 C3 CL9 119.069 1.50 +3OB C4 C3 CL9 118.443 1.50 +3OB C3 C4 C5 119.343 1.50 +3OB C3 C4 H4 120.202 1.50 +3OB C5 C4 H4 120.455 1.50 +3OB C4 C5 C6 120.036 1.50 +3OB C4 C5 O7 120.159 3.00 +3OB C6 C5 O7 119.806 3.00 +3OB C1 C6 C5 119.801 1.50 +3OB C1 C6 H6 120.145 1.50 +3OB C5 C6 H6 120.053 1.50 +3OB C5 O7 C10 117.679 2.03 +3OB C1 C8 N21 180.000 3.00 +3OB O7 C10 C11 120.643 3.00 +3OB O7 C10 C15 119.940 3.00 +3OB C11 C10 C15 119.416 2.05 +3OB C10 C11 C12 120.708 1.50 +3OB C10 C11 H11 119.404 1.50 +3OB C12 C11 H11 119.888 1.50 +3OB C11 C12 N13 120.360 1.50 +3OB C11 C12 C20 121.046 2.17 +3OB N13 C12 C20 118.594 3.00 +3OB C12 N13 C14 124.171 1.50 +3OB C12 N13 HN13 118.868 3.00 +3OB C14 N13 HN13 116.961 3.00 +3OB N13 C14 C15 115.706 2.89 +3OB N13 C14 O17 118.999 1.69 +3OB C15 C14 O17 125.295 3.00 +3OB C10 C15 C14 119.640 2.58 +3OB C10 C15 N16 119.415 3.00 +3OB C14 C15 N16 120.946 1.50 +3OB C15 N16 C18 121.000 3.00 +3OB C15 N16 C19 121.000 3.00 +3OB C18 N16 C19 118.001 3.00 +3OB N16 C18 H18 109.603 1.50 +3OB N16 C18 H18A 109.603 1.50 +3OB N16 C18 H18B 109.603 1.50 +3OB H18 C18 H18A 109.349 2.63 +3OB H18 C18 H18B 109.349 2.63 +3OB H18A C18 H18B 109.349 2.63 +3OB N16 C19 H19 109.603 1.50 +3OB N16 C19 H19A 109.603 1.50 +3OB N16 C19 H19B 109.603 1.50 +3OB H19 C19 H19A 109.349 2.63 +3OB H19 C19 H19B 109.349 2.63 +3OB H19A C19 H19B 109.349 2.63 +3OB C12 C20 C22 113.539 3.00 +3OB C12 C20 H20 109.009 1.50 +3OB C12 C20 H20A 109.009 1.50 +3OB C22 C20 H20 108.963 1.50 +3OB C22 C20 H20A 108.963 1.50 +3OB H20 C20 H20A 107.747 1.50 +3OB C20 C22 O23 120.290 1.50 +3OB C20 C22 N24 117.741 1.50 +3OB O23 C22 N24 121.969 1.57 +3OB C22 N24 C25 122.095 3.00 +3OB C22 N24 C27 122.902 3.00 +3OB C25 N24 C27 115.003 3.00 +3OB N24 C25 C29 111.544 3.00 +3OB N24 C25 H25 109.327 1.50 +3OB N24 C25 H25A 109.327 1.50 +3OB C29 C25 H25 109.199 1.50 +3OB C29 C25 H25A 109.199 1.50 +3OB H25 C25 H25A 107.911 1.50 +3OB C27 C26 C28 111.129 1.71 +3OB C27 C26 H26 109.437 1.50 +3OB C27 C26 H26A 109.437 1.50 +3OB C28 C26 H26 109.482 1.50 +3OB C28 C26 H26A 109.482 1.50 +3OB H26 C26 H26A 107.748 2.84 +3OB N24 C27 C26 109.941 1.50 +3OB N24 C27 H27 109.503 1.50 +3OB N24 C27 H27A 109.503 1.50 +3OB C26 C27 H27 109.547 1.50 +3OB C26 C27 H27A 109.547 1.50 +3OB H27 C27 H27A 108.121 1.50 +3OB C26 C28 C29 119.953 2.60 +3OB C26 C28 C33 121.040 2.19 +3OB C29 C28 C33 119.007 1.50 +3OB C25 C29 C28 120.065 3.00 +3OB C25 C29 C30 120.213 3.00 +3OB C28 C29 C30 119.722 1.50 +3OB C29 C30 C31 120.364 1.50 +3OB C29 C30 H30 119.806 1.50 +3OB C31 C30 H30 119.830 1.50 +3OB C30 C31 C32 119.977 1.50 +3OB C30 C31 H31 119.991 1.50 +3OB C32 C31 H31 120.032 1.50 +3OB C31 C32 C33 119.977 1.50 +3OB C31 C32 H32 120.032 1.50 +3OB C33 C32 H32 119.991 1.50 +3OB C28 C33 C32 120.952 1.50 +3OB C28 C33 H33 119.331 1.50 +3OB C32 C33 H33 119.717 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -264,110 +327,142 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3OB const_23 C8 C1 C2 C3 180.000 10.0 2 -3OB const_63 C8 C1 C6 C5 180.000 10.0 2 -3OB other_tor_1 N21 C8 C1 C2 90.000 10.0 1 -3OB const_sp2_sp2_6 C10 C11 C12 C20 180.000 5.0 2 -3OB const_11 C20 C12 N13 C14 180.000 10.0 2 -3OB sp2_sp3_20 C11 C12 C20 C22 -90.000 10.0 6 -3OB const_15 O17 C14 N13 C12 180.000 10.0 2 -3OB const_20 O17 C14 C15 N16 0.000 10.0 2 -3OB sp2_sp2_5 C10 C15 N16 C18 180.000 5.0 2 -3OB sp2_sp3_28 C19 N16 C18 H18 180.000 10.0 6 -3OB sp2_sp3_34 C18 N16 C19 H19 180.000 10.0 6 -3OB sp2_sp3_38 O23 C22 C20 C12 120.000 10.0 6 -3OB const_26 C1 C2 C3 CL9 180.000 10.0 2 -3OB sp2_sp2_9 C20 C22 N24 C25 180.000 5.0 2 -3OB sp2_sp3_4 C22 N24 C25 C29 180.000 10.0 6 -3OB sp2_sp3_46 C22 N24 C27 C26 180.000 10.0 6 -3OB sp2_sp3_7 C28 C29 C25 N24 0.000 10.0 6 -3OB sp3_sp3_1 C28 C26 C27 N24 60.000 10.0 3 -3OB sp2_sp3_13 C29 C28 C26 C27 0.000 10.0 6 -3OB const_41 C26 C28 C29 C25 0.000 10.0 2 -3OB const_71 C26 C28 C33 C32 180.000 10.0 2 -3OB const_47 C25 C29 C30 C31 180.000 10.0 2 -3OB const_49 C29 C30 C31 C32 0.000 10.0 2 -3OB const_31 CL9 C3 C4 C5 180.000 10.0 2 -3OB const_53 C30 C31 C32 C33 0.000 10.0 2 -3OB const_57 C31 C32 C33 C28 0.000 10.0 2 -3OB const_34 C3 C4 C5 O7 180.000 10.0 2 -3OB const_39 O7 C5 C6 C1 180.000 10.0 2 -3OB sp2_sp2_1 C4 C5 O7 C10 180.000 5.0 2 -3OB sp2_sp2_3 C11 C10 O7 C5 180.000 5.0 2 -3OB const_sp2_sp2_3 O7 C10 C11 C12 180.000 5.0 2 -3OB const_68 O7 C10 C15 N16 0.000 10.0 2 +3OB const_0 C8 C1 C2 C3 180.000 0.0 1 +3OB const_1 C8 C1 C6 C5 180.000 0.0 1 +3OB const_2 C10 C11 C12 C20 180.000 0.0 1 +3OB const_3 C20 C12 N13 C14 180.000 0.0 1 +3OB sp2_sp3_1 C11 C12 C20 C22 -90.000 20.0 6 +3OB const_4 O17 C14 N13 C12 180.000 0.0 1 +3OB const_5 O17 C14 C15 N16 0.000 0.0 1 +3OB sp2_sp2_1 C10 C15 N16 C18 180.000 5.0 2 +3OB sp2_sp3_2 C19 N16 C18 H18 180.000 20.0 6 +3OB sp2_sp3_3 C18 N16 C19 H19 180.000 20.0 6 +3OB sp2_sp3_4 O23 C22 C20 C12 120.000 20.0 6 +3OB const_6 C1 C2 C3 CL9 180.000 0.0 1 +3OB sp2_sp2_2 C20 C22 N24 C25 180.000 5.0 2 +3OB sp2_sp3_5 C22 N24 C25 C29 180.000 20.0 6 +3OB sp2_sp3_6 C22 N24 C27 C26 180.000 20.0 6 +3OB sp2_sp3_7 C28 C29 C25 N24 0.000 20.0 6 +3OB sp3_sp3_1 C28 C26 C27 N24 60.000 10.0 3 +3OB sp2_sp3_8 C29 C28 C26 C27 0.000 20.0 6 +3OB const_7 C26 C28 C29 C25 0.000 0.0 1 +3OB const_8 C26 C28 C33 C32 180.000 0.0 1 +3OB const_9 C25 C29 C30 C31 180.000 0.0 1 +3OB const_10 C29 C30 C31 C32 0.000 0.0 1 +3OB const_11 CL9 C3 C4 C5 180.000 0.0 1 +3OB const_12 C30 C31 C32 C33 0.000 0.0 1 +3OB const_13 C31 C32 C33 C28 0.000 0.0 1 +3OB const_14 C3 C4 C5 O7 180.000 0.0 1 +3OB const_15 O7 C5 C6 C1 180.000 0.0 1 +3OB sp2_sp2_3 C4 C5 O7 C10 180.000 5.0 2 +3OB sp2_sp2_4 C11 C10 O7 C5 180.000 5.0 2 +3OB const_16 O7 C10 C11 C12 180.000 0.0 1 +3OB const_17 O7 C10 C15 N16 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3OB plan-1 C1 0.020 -3OB plan-1 C2 0.020 -3OB plan-1 C3 0.020 -3OB plan-1 C4 0.020 -3OB plan-1 C5 0.020 -3OB plan-1 C6 0.020 -3OB plan-1 C8 0.020 -3OB plan-1 CL9 0.020 -3OB plan-1 H2 0.020 -3OB plan-1 H4 0.020 -3OB plan-1 H6 0.020 -3OB plan-1 O7 0.020 -3OB plan-2 C10 0.020 -3OB plan-2 C11 0.020 -3OB plan-2 C12 0.020 -3OB plan-2 C14 0.020 -3OB plan-2 C15 0.020 -3OB plan-2 C20 0.020 -3OB plan-2 H11 0.020 -3OB plan-2 HN13 0.020 -3OB plan-2 N13 0.020 -3OB plan-2 N16 0.020 -3OB plan-2 O17 0.020 -3OB plan-2 O7 0.020 -3OB plan-3 C25 0.020 -3OB plan-3 C26 0.020 -3OB plan-3 C28 0.020 -3OB plan-3 C29 0.020 -3OB plan-3 C30 0.020 -3OB plan-3 C31 0.020 -3OB plan-3 C32 0.020 -3OB plan-3 C33 0.020 -3OB plan-3 H30 0.020 -3OB plan-3 H31 0.020 -3OB plan-3 H32 0.020 -3OB plan-3 H33 0.020 -3OB plan-4 C15 0.020 -3OB plan-4 C18 0.020 -3OB plan-4 C19 0.020 -3OB plan-4 N16 0.020 -3OB plan-5 C20 0.020 -3OB plan-5 C22 0.020 -3OB plan-5 N24 0.020 -3OB plan-5 O23 0.020 -3OB plan-6 C22 0.020 -3OB plan-6 C25 0.020 -3OB plan-6 C27 0.020 -3OB plan-6 N24 0.020 +3OB plan-1 C1 0.020 +3OB plan-1 C2 0.020 +3OB plan-1 C3 0.020 +3OB plan-1 C4 0.020 +3OB plan-1 C5 0.020 +3OB plan-1 C6 0.020 +3OB plan-1 C8 0.020 +3OB plan-1 CL9 0.020 +3OB plan-1 H2 0.020 +3OB plan-1 H4 0.020 +3OB plan-1 H6 0.020 +3OB plan-1 O7 0.020 +3OB plan-2 C10 0.020 +3OB plan-2 C11 0.020 +3OB plan-2 C12 0.020 +3OB plan-2 C14 0.020 +3OB plan-2 C15 0.020 +3OB plan-2 C20 0.020 +3OB plan-2 H11 0.020 +3OB plan-2 HN13 0.020 +3OB plan-2 N13 0.020 +3OB plan-2 N16 0.020 +3OB plan-2 O17 0.020 +3OB plan-2 O7 0.020 +3OB plan-3 C25 0.020 +3OB plan-3 C26 0.020 +3OB plan-3 C28 0.020 +3OB plan-3 C29 0.020 +3OB plan-3 C30 0.020 +3OB plan-3 C31 0.020 +3OB plan-3 C32 0.020 +3OB plan-3 C33 0.020 +3OB plan-3 H30 0.020 +3OB plan-3 H31 0.020 +3OB plan-3 H32 0.020 +3OB plan-3 H33 0.020 +3OB plan-4 C15 0.020 +3OB plan-4 C18 0.020 +3OB plan-4 C19 0.020 +3OB plan-4 N16 0.020 +3OB plan-5 C20 0.020 +3OB plan-5 C22 0.020 +3OB plan-5 N24 0.020 +3OB plan-5 O23 0.020 +3OB plan-6 C22 0.020 +3OB plan-6 C25 0.020 +3OB plan-6 C27 0.020 +3OB plan-6 N24 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3OB ring-1 C1 YES +3OB ring-1 C2 YES +3OB ring-1 C3 YES +3OB ring-1 C4 YES +3OB ring-1 C5 YES +3OB ring-1 C6 YES +3OB ring-2 C10 YES +3OB ring-2 C11 YES +3OB ring-2 C12 YES +3OB ring-2 N13 YES +3OB ring-2 C14 YES +3OB ring-2 C15 YES +3OB ring-3 N24 NO +3OB ring-3 C25 NO +3OB ring-3 C26 NO +3OB ring-3 C27 NO +3OB ring-3 C28 NO +3OB ring-3 C29 NO +3OB ring-4 C28 YES +3OB ring-4 C29 YES +3OB ring-4 C30 YES +3OB ring-4 C31 YES +3OB ring-4 C32 YES +3OB ring-4 C33 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3OB SMILES ACDLabs 10.04 O=C2C(N(C)C)=C(Oc1cc(C#N)cc(Cl)c1)C=C(N2)CC(=O)N4Cc3ccccc3CC4 -3OB SMILES_CANONICAL CACTVS 3.341 CN(C)C1=C(Oc2cc(Cl)cc(c2)C#N)C=C(CC(=O)N3CCc4ccccc4C3)NC1=O -3OB SMILES CACTVS 3.341 CN(C)C1=C(Oc2cc(Cl)cc(c2)C#N)C=C(CC(=O)N3CCc4ccccc4C3)NC1=O -3OB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)C1=C(C=C(NC1=O)CC(=O)N2CCc3ccccc3C2)Oc4cc(cc(c4)Cl)C#N -3OB SMILES "OpenEye OEToolkits" 1.5.0 CN(C)C1=C(C=C(NC1=O)CC(=O)N2CCc3ccccc3C2)Oc4cc(cc(c4)Cl)C#N -3OB InChI InChI 1.03 InChI=1S/C25H23ClN4O3/c1-29(2)24-22(33-21-10-16(14-27)9-19(26)11-21)12-20(28-25(24)32)13-23(31)30-8-7-17-5-3-4-6-18(17)15-30/h3-6,9-12H,7-8,13,15H2,1-2H3,(H,28,32) -3OB InChIKey InChI 1.03 CLCCLHPVIUSCJF-UHFFFAOYSA-N +3OB SMILES ACDLabs 10.04 "O=C2C(N(C)C)=C(Oc1cc(C#N)cc(Cl)c1)C=C(N2)CC(=O)N4Cc3ccccc3CC4" +3OB SMILES_CANONICAL CACTVS 3.341 "CN(C)C1=C(Oc2cc(Cl)cc(c2)C#N)C=C(CC(=O)N3CCc4ccccc4C3)NC1=O" +3OB SMILES CACTVS 3.341 "CN(C)C1=C(Oc2cc(Cl)cc(c2)C#N)C=C(CC(=O)N3CCc4ccccc4C3)NC1=O" +3OB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)C1=C(C=C(NC1=O)CC(=O)N2CCc3ccccc3C2)Oc4cc(cc(c4)Cl)C#N" +3OB SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)C1=C(C=C(NC1=O)CC(=O)N2CCc3ccccc3C2)Oc4cc(cc(c4)Cl)C#N" +3OB InChI InChI 1.03 "InChI=1S/C25H23ClN4O3/c1-29(2)24-22(33-21-10-16(14-27)9-19(26)11-21)12-20(28-25(24)32)13-23(31)30-8-7-17-5-3-4-6-18(17)15-30/h3-6,9-12H,7-8,13,15H2,1-2H3,(H,28,32)" +3OB InChIKey InChI 1.03 CLCCLHPVIUSCJF-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3OB acedrg 243 "dictionary generator" -3OB acedrg_database 11 "data source" -3OB rdkit 2017.03.2 "Chemoinformatics tool" -3OB refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3OB acedrg 326 "dictionary generator" +3OB acedrg_database 12 "data source" +3OB rdkit 2023.03.3 "Chemoinformatics tool" +3OB servalcat 0.4.120 'optimization tool' diff --git a/3/3OJ.cif b/3/3OJ.cif index 811813593..612c4405d 100644 --- a/3/3OJ.cif +++ b/3/3OJ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,91 +7,128 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3OJ 3OJ 4-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile NON-POLYMER 30 21 . -# +3OJ 3OJ "4-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile" NON-POLYMER 30 21 . + data_comp_3OJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3OJ C1 C CR16 0 -43.688 94.854 111.925 -3OJ C2 C CR6 0 -43.960 93.739 112.700 -3OJ C3 C CR16 0 -42.397 95.092 111.498 -3OJ C4 C CR16 0 -42.948 92.849 113.040 -3OJ C5 C CR6 0 -41.368 94.222 111.832 -3OJ C6 C CR6 0 -41.652 93.089 112.614 -3OJ O7 O O2 0 -45.259 93.553 113.085 -3OJ C8 C CR56 0 -46.653 92.268 116.809 -3OJ C9 C CR56 0 -47.289 91.913 115.627 -3OJ C10 C CR16 0 -45.518 93.070 116.763 -3OJ C11 C CR16 0 -46.823 92.343 114.391 -3OJ C12 C CR16 0 -45.040 93.510 115.530 -3OJ C13 C CR6 0 -45.688 93.140 114.346 -3OJ C14 C CH2 0 -48.465 91.057 116.013 -3OJ O15 O O2 0 -48.370 90.829 117.468 -3OJ B16 B B 0 -47.404 91.640 118.009 -3OJ O17 O OH1 0 -46.546 90.889 118.731 -3OJ C18 C CSP 0 -40.030 94.491 111.375 -3OJ C19 C CSP 0 -40.609 92.164 112.980 -3OJ N20 N NSP 0 -38.974 94.696 110.973 -3OJ N21 N NSP 0 -39.752 91.459 113.277 -3OJ H1 H H 0 -44.380 95.450 111.693 -3OJ H3 H H 0 -42.217 95.848 110.978 -3OJ H4 H H 0 -43.138 92.095 113.563 -3OJ H10 H H 0 -45.082 93.313 117.566 -3OJ H11 H H 0 -47.268 92.093 113.602 -3OJ H12 H H 0 -44.270 94.052 115.502 -3OJ H14 H H 0 -48.439 90.204 115.537 -3OJ H14A H H 0 -49.304 91.509 115.797 -3OJ HO17 H H 0 -46.930 90.636 119.462 +3OJ C1 C1 C CR16 0 -43.770 94.594 111.773 +3OJ C2 C2 C CR6 0 -43.796 93.698 112.826 +3OJ C3 C3 C CR16 0 -42.579 94.886 111.148 +3OJ C4 C4 C CR16 0 -42.647 93.014 113.190 +3OJ C5 C5 C CR6 0 -41.412 94.246 111.525 +3OJ C6 C6 C CR6 0 -41.452 93.306 112.559 +3OJ O7 O7 O O 0 -45.067 93.503 113.316 +3OJ C8 C8 C CR56 0 -46.662 91.993 116.857 +3OJ C9 C9 C CR56 0 -47.368 92.058 115.658 +3OJ C10 C10 C CR16 0 -45.345 92.452 116.889 +3OJ C11 C11 C CR16 0 -46.796 92.576 114.510 +3OJ C12 C12 C CR16 0 -44.765 92.970 115.742 +3OJ C13 C13 C CR6 0 -45.476 92.985 114.545 +3OJ C14 C14 C CH2 0 -48.756 91.516 115.848 +3OJ O15 O15 O O 0 -48.843 91.121 117.232 +3OJ B16 B16 B B 0 -47.649 91.374 117.880 +3OJ O17 O17 O OH1 0 -47.472 91.093 119.184 +3OJ C18 C18 C CSP 0 -40.172 94.546 110.861 +3OJ C19 C19 C CSP 0 -40.249 92.630 112.967 +3OJ N20 N20 N NSP 0 -39.187 94.784 110.333 +3OJ N21 N21 N NSP 0 -39.293 92.093 113.290 +3OJ H1 H1 H H 0 -44.559 95.044 111.516 +3OJ H3 H3 H H 0 -42.564 95.519 110.455 +3OJ H4 H4 H H 0 -42.666 92.387 113.888 +3OJ H10 H10 H H 0 -44.855 92.412 117.700 +3OJ H11 H11 H H 0 -47.289 92.600 113.708 +3OJ H12 H12 H H 0 -43.875 93.271 115.770 +3OJ H14 H14 H H 0 -48.909 90.749 115.264 +3OJ H14A H14A H H 0 -49.423 92.199 115.645 +3OJ HO17 HO17 H H 0 -48.189 90.747 119.532 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3OJ C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +3OJ C2 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<2>,1|C<3>,1|H<1>} +3OJ C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|O<2>} +3OJ C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +3OJ C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +3OJ C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN){1|C<3>,1|H<1>,1|O<2>} +3OJ O7 O(C[6a]C[6a]2)2 +3OJ C8 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(B[5]O[5]O){1|C<3>,4|H<1>} +3OJ C9 C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]H)(C[5]O[5]HH){1|C<3>,1|H<1>,2|O<2>} +3OJ C10 C[6a](C[5,6a]C[5,6a]B[5])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,3|O<2>} +3OJ C11 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]O)(H){1|B<3>,1|C<3>,1|O<2>,3|H<1>} +3OJ C12 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]O)(H){1|B<3>,1|C<3>,1|H<1>} +3OJ C13 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(OC[6a]){1|C<3>,1|C<4>,1|H<1>} +3OJ C14 C[5](C[5,6a]C[5,6a]C[6a])(O[5]B[5])(H)2{1|H<1>,1|O<2>,2|C<3>} +3OJ O15 O[5](C[5]C[5,6a]HH)(B[5]C[5,6a]O){2|C<3>} +3OJ B16 B[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OH){2|C<3>,3|H<1>} +3OJ O17 O(B[5]C[5,6a]O[5])(H) +3OJ C18 C(C[6a]C[6a]2)(N) +3OJ C19 C(C[6a]C[6a]2)(N) +3OJ N20 N(CC[6a]) +3OJ N21 N(CC[6a]) +3OJ H1 H(C[6a]C[6a]2) +3OJ H3 H(C[6a]C[6a]2) +3OJ H4 H(C[6a]C[6a]2) +3OJ H10 H(C[6a]C[5,6a]C[6a]) +3OJ H11 H(C[6a]C[5,6a]C[6a]) +3OJ H12 H(C[6a]C[6a]2) +3OJ H14 H(C[5]C[5,6a]O[5]H) +3OJ H14A H(C[5]C[5,6a]O[5]H) +3OJ HO17 H(OB[5]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3OJ C1 C3 DOUBLE y 1.377 0.0102 1.377 0.0102 -3OJ C1 C2 SINGLE y 1.382 0.0100 1.382 0.0100 -3OJ C2 C4 DOUBLE y 1.385 0.0100 1.385 0.0100 -3OJ C2 O7 SINGLE n 1.364 0.0100 1.364 0.0100 -3OJ C3 C5 SINGLE y 1.384 0.0100 1.384 0.0100 -3OJ C4 C6 SINGLE y 1.381 0.0100 1.381 0.0100 -3OJ C5 C18 SINGLE n 1.438 0.0100 1.438 0.0100 -3OJ C5 C6 DOUBLE y 1.400 0.0100 1.400 0.0100 -3OJ C6 C19 SINGLE n 1.440 0.0100 1.440 0.0100 -3OJ O7 C13 SINGLE n 1.388 0.0129 1.388 0.0129 -3OJ C8 C9 SINGLE y 1.396 0.0100 1.396 0.0100 -3OJ C8 C10 DOUBLE y 1.388 0.0102 1.388 0.0102 -3OJ C8 B16 SINGLE n 1.564 0.0170 1.564 0.0170 -3OJ C9 C11 DOUBLE y 1.387 0.0100 1.387 0.0100 -3OJ C9 C14 SINGLE n 1.505 0.0100 1.505 0.0100 -3OJ C10 C12 SINGLE y 1.389 0.0100 1.389 0.0100 -3OJ C11 C13 SINGLE y 1.382 0.0100 1.382 0.0100 -3OJ C12 C13 DOUBLE y 1.387 0.0131 1.387 0.0131 -3OJ C14 O15 SINGLE n 1.446 0.0188 1.446 0.0188 -3OJ O15 B16 SINGLE n 1.367 0.0100 1.367 0.0100 -3OJ B16 O17 SINGLE n 1.349 0.0101 1.349 0.0101 -3OJ C18 N20 TRIPLE n 1.149 0.0200 1.149 0.0200 -3OJ C19 N21 TRIPLE n 1.149 0.0200 1.149 0.0200 -3OJ C1 H1 SINGLE n 1.082 0.0130 0.942 0.0129 -3OJ C3 H3 SINGLE n 1.082 0.0130 0.935 0.0111 -3OJ C4 H4 SINGLE n 1.082 0.0130 0.937 0.0131 -3OJ C10 H10 SINGLE n 1.082 0.0130 0.945 0.0100 -3OJ C11 H11 SINGLE n 1.082 0.0130 0.940 0.0118 -3OJ C12 H12 SINGLE n 1.082 0.0130 0.942 0.0169 -3OJ C14 H14 SINGLE n 1.089 0.0100 0.977 0.0105 -3OJ C14 H14A SINGLE n 1.089 0.0100 0.977 0.0105 -3OJ O17 HO17 SINGLE n 0.970 0.0120 0.863 0.0200 +3OJ C1 C3 DOUBLE y 1.376 0.0100 1.376 0.0100 +3OJ C1 C2 SINGLE y 1.382 0.0100 1.382 0.0100 +3OJ C2 C4 DOUBLE y 1.383 0.0100 1.383 0.0100 +3OJ C2 O7 SINGLE n 1.369 0.0100 1.369 0.0100 +3OJ C3 C5 SINGLE y 1.384 0.0100 1.384 0.0100 +3OJ C4 C6 SINGLE y 1.383 0.0100 1.383 0.0100 +3OJ C5 C18 SINGLE n 1.438 0.0100 1.438 0.0100 +3OJ C5 C6 DOUBLE y 1.399 0.0100 1.399 0.0100 +3OJ C6 C19 SINGLE n 1.439 0.0100 1.439 0.0100 +3OJ O7 C13 SINGLE n 1.388 0.0100 1.388 0.0100 +3OJ C8 C9 SINGLE y 1.392 0.0100 1.392 0.0100 +3OJ C8 C10 DOUBLE y 1.395 0.0100 1.395 0.0100 +3OJ C8 B16 SINGLE n 1.550 0.0100 1.550 0.0100 +3OJ C9 C11 DOUBLE y 1.383 0.0105 1.383 0.0105 +3OJ C9 C14 SINGLE n 1.502 0.0100 1.502 0.0100 +3OJ C10 C12 SINGLE y 1.386 0.0125 1.386 0.0125 +3OJ C11 C13 SINGLE y 1.382 0.0100 1.382 0.0100 +3OJ C12 C13 DOUBLE y 1.389 0.0100 1.389 0.0100 +3OJ C14 O15 SINGLE n 1.442 0.0100 1.442 0.0100 +3OJ O15 B16 SINGLE n 1.383 0.0100 1.383 0.0100 +3OJ B16 O17 SINGLE n 1.345 0.0100 1.345 0.0100 +3OJ C18 N20 TRIPLE n 1.143 0.0104 1.143 0.0104 +3OJ C19 N21 TRIPLE n 1.143 0.0104 1.143 0.0104 +3OJ C1 H1 SINGLE n 1.085 0.0150 0.943 0.0166 +3OJ C3 H3 SINGLE n 1.085 0.0150 0.939 0.0126 +3OJ C4 H4 SINGLE n 1.085 0.0150 0.939 0.0128 +3OJ C10 H10 SINGLE n 1.085 0.0150 0.949 0.0200 +3OJ C11 H11 SINGLE n 1.085 0.0150 0.942 0.0147 +3OJ C12 H12 SINGLE n 1.085 0.0150 0.942 0.0152 +3OJ C14 H14 SINGLE n 1.092 0.0100 0.976 0.0100 +3OJ C14 H14A SINGLE n 1.092 0.0100 0.976 0.0100 +3OJ O17 HO17 SINGLE n 0.966 0.0059 0.868 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -100,56 +136,57 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3OJ C3 C1 C2 119.605 1.50 -3OJ C3 C1 H1 120.110 1.50 -3OJ C2 C1 H1 120.285 1.50 -3OJ C1 C2 C4 121.320 1.50 -3OJ C1 C2 O7 119.833 3.00 -3OJ C4 C2 O7 118.847 3.00 -3OJ C1 C3 C5 120.325 1.50 -3OJ C1 C3 H3 119.621 1.50 -3OJ C5 C3 H3 120.055 1.50 -3OJ C2 C4 C6 119.628 1.50 -3OJ C2 C4 H4 120.191 1.50 -3OJ C6 C4 H4 120.181 1.50 -3OJ C3 C5 C18 120.302 1.50 -3OJ C3 C5 C6 119.232 1.50 -3OJ C18 C5 C6 120.467 1.50 -3OJ C4 C6 C5 119.891 1.50 -3OJ C4 C6 C19 119.730 1.50 -3OJ C5 C6 C19 120.380 1.50 -3OJ C2 O7 C13 118.469 2.57 -3OJ C9 C8 C10 118.911 1.50 -3OJ C9 C8 B16 120.544 3.00 -3OJ C10 C8 B16 120.544 3.00 -3OJ C8 C9 C11 121.297 1.50 -3OJ C8 C9 C14 108.685 1.50 -3OJ C11 C9 C14 130.018 1.50 -3OJ C8 C10 C12 119.885 1.50 -3OJ C8 C10 H10 119.551 1.50 -3OJ C12 C10 H10 120.564 1.50 -3OJ C9 C11 C13 118.748 1.50 -3OJ C9 C11 H11 120.402 1.50 -3OJ C13 C11 H11 120.850 1.50 -3OJ C10 C12 C13 120.363 1.50 -3OJ C10 C12 H12 119.501 1.50 -3OJ C13 C12 H12 120.136 1.50 -3OJ O7 C13 C11 118.240 1.50 -3OJ O7 C13 C12 120.964 3.00 -3OJ C11 C13 C12 120.796 1.50 -3OJ C9 C14 O15 105.398 1.93 -3OJ C9 C14 H14 110.938 1.50 -3OJ C9 C14 H14A 110.938 1.50 -3OJ O15 C14 H14 110.580 1.50 -3OJ O15 C14 H14A 110.580 1.50 -3OJ H14 C14 H14A 109.034 1.50 -3OJ C14 O15 B16 107.105 1.50 -3OJ C8 B16 O15 109.471 3.00 -3OJ C8 B16 O17 109.471 3.00 -3OJ O15 B16 O17 109.471 3.00 -3OJ B16 O17 HO17 109.471 3.00 -3OJ C5 C18 N20 177.968 1.50 -3OJ C6 C19 N21 177.968 1.50 +3OJ C3 C1 C2 119.451 1.50 +3OJ C3 C1 H1 120.209 1.50 +3OJ C2 C1 H1 120.340 1.50 +3OJ C1 C2 C4 121.287 1.50 +3OJ C1 C2 O7 119.524 3.00 +3OJ C4 C2 O7 119.192 3.00 +3OJ C1 C3 C5 120.317 1.50 +3OJ C1 C3 H3 119.599 1.50 +3OJ C5 C3 H3 120.084 1.50 +3OJ C2 C4 C6 119.362 1.50 +3OJ C2 C4 H4 120.409 1.50 +3OJ C6 C4 H4 120.228 1.50 +3OJ C3 C5 C18 120.306 1.68 +3OJ C3 C5 C6 119.277 1.50 +3OJ C18 C5 C6 120.417 1.50 +3OJ C4 C6 C5 120.313 1.50 +3OJ C4 C6 C19 119.596 1.50 +3OJ C5 C6 C19 120.081 1.50 +3OJ C2 O7 C13 121.482 1.81 +3OJ C9 C8 C10 118.524 1.50 +3OJ C9 C8 B16 105.281 1.50 +3OJ C10 C8 B16 136.195 1.50 +3OJ C8 C9 C11 121.070 1.50 +3OJ C8 C9 C14 109.727 1.50 +3OJ C11 C9 C14 129.203 2.46 +3OJ C8 C10 C12 119.662 1.50 +3OJ C8 C10 H10 119.705 1.50 +3OJ C12 C10 H10 120.633 1.50 +3OJ C9 C11 C13 118.660 1.50 +3OJ C9 C11 H11 120.180 1.50 +3OJ C13 C11 H11 121.160 1.50 +3OJ C10 C12 C13 120.153 1.50 +3OJ C10 C12 H12 119.643 1.50 +3OJ C13 C12 H12 120.204 1.50 +3OJ O7 C13 C11 118.213 3.00 +3OJ O7 C13 C12 119.856 3.00 +3OJ C11 C13 C12 121.932 1.50 +3OJ C9 C14 O15 105.876 1.50 +3OJ C9 C14 H14 110.723 1.50 +3OJ C9 C14 H14A 110.723 1.50 +3OJ O15 C14 H14 110.553 1.50 +3OJ O15 C14 H14A 110.553 1.50 +3OJ H14 C14 H14A 108.631 1.50 +3OJ C14 O15 B16 110.345 1.50 +3OJ C8 B16 O15 108.320 1.50 +3OJ C8 B16 O17 130.004 3.00 +3OJ O15 B16 O17 121.675 2.18 +3OJ B16 O17 HO17 110.609 3.00 +3OJ C5 C18 N20 180.000 3.00 +3OJ C6 C19 N21 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -160,73 +197,103 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3OJ const_42 C3 C1 C2 O7 180.000 10.0 2 -3OJ const_21 C2 C1 C3 C5 0.000 10.0 2 -3OJ const_10 C9 C11 C13 O7 180.000 10.0 2 -3OJ const_14 C10 C12 C13 O7 180.000 10.0 2 -3OJ sp3_sp3_1 C9 C14 O15 B16 60.000 10.0 3 -3OJ const_39 O7 C2 C4 C6 180.000 10.0 2 -3OJ sp2_sp2_1 C1 C2 O7 C13 180.000 5.0 2 -3OJ const_26 C1 C3 C5 C18 180.000 10.0 2 -3OJ const_34 C2 C4 C6 C19 180.000 10.0 2 -3OJ other_tor_1 N20 C18 C5 C3 90.000 10.0 1 -3OJ const_32 C18 C5 C6 C19 0.000 10.0 2 -3OJ other_tor_3 N21 C19 C6 C4 90.000 10.0 1 -3OJ sp2_sp2_3 C11 C13 O7 C2 180.000 5.0 2 -3OJ sp2_sp2_7 O17 B16 C8 C9 180.000 5.0 2 -3OJ const_sp2_sp2_1 C10 C8 C9 C11 0.000 5.0 2 -3OJ const_45 C12 C10 C8 C9 0.000 10.0 2 -3OJ const_sp2_sp2_5 C13 C11 C9 C8 0.000 5.0 2 -3OJ sp2_sp3_1 C8 C9 C14 O15 0.000 10.0 6 -3OJ const_17 C8 C10 C12 C13 0.000 10.0 2 +3OJ const_0 C3 C1 C2 O7 180.000 0.0 1 +3OJ const_1 C2 C1 C3 C5 0.000 0.0 1 +3OJ const_2 C9 C11 C13 O7 180.000 0.0 1 +3OJ const_3 C10 C12 C13 O7 180.000 0.0 1 +3OJ sp2_sp3_1 C9 C14 O15 B16 60.000 20.0 3 +3OJ sp2_sp2_1 O17 B16 O15 C14 180.000 5.0 1 +3OJ sp2_sp2_2 C8 B16 O17 HO17 180.000 5.0 2 +3OJ const_4 O7 C2 C4 C6 180.000 0.0 1 +3OJ sp2_sp2_3 C1 C2 O7 C13 180.000 5.0 2 +3OJ const_5 C1 C3 C5 C18 180.000 0.0 1 +3OJ const_6 C2 C4 C6 C19 180.000 0.0 1 +3OJ const_7 C18 C5 C6 C19 0.000 0.0 1 +3OJ sp2_sp2_4 C11 C13 O7 C2 180.000 5.0 2 +3OJ sp2_sp2_5 O17 B16 C8 C9 180.000 5.0 1 +3OJ const_8 C10 C8 C9 C11 0.000 0.0 1 +3OJ const_9 C12 C10 C8 C9 0.000 0.0 1 +3OJ const_10 C13 C11 C9 C8 0.000 0.0 1 +3OJ sp2_sp3_2 C8 C9 C14 O15 0.000 20.0 6 +3OJ const_11 C8 C10 C12 C13 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3OJ plan-1 C1 0.020 -3OJ plan-1 C18 0.020 -3OJ plan-1 C19 0.020 -3OJ plan-1 C2 0.020 -3OJ plan-1 C3 0.020 -3OJ plan-1 C4 0.020 -3OJ plan-1 C5 0.020 -3OJ plan-1 C6 0.020 -3OJ plan-1 H1 0.020 -3OJ plan-1 H3 0.020 -3OJ plan-1 H4 0.020 -3OJ plan-1 O7 0.020 -3OJ plan-2 B16 0.020 -3OJ plan-2 C10 0.020 -3OJ plan-2 C11 0.020 -3OJ plan-2 C12 0.020 -3OJ plan-2 C13 0.020 -3OJ plan-2 C14 0.020 -3OJ plan-2 C8 0.020 -3OJ plan-2 C9 0.020 -3OJ plan-2 H10 0.020 -3OJ plan-2 H11 0.020 -3OJ plan-2 H12 0.020 -3OJ plan-2 O7 0.020 +3OJ plan-1 C1 0.020 +3OJ plan-1 C18 0.020 +3OJ plan-1 C19 0.020 +3OJ plan-1 C2 0.020 +3OJ plan-1 C3 0.020 +3OJ plan-1 C4 0.020 +3OJ plan-1 C5 0.020 +3OJ plan-1 C6 0.020 +3OJ plan-1 H1 0.020 +3OJ plan-1 H3 0.020 +3OJ plan-1 H4 0.020 +3OJ plan-1 O7 0.020 +3OJ plan-2 B16 0.020 +3OJ plan-2 C10 0.020 +3OJ plan-2 C11 0.020 +3OJ plan-2 C12 0.020 +3OJ plan-2 C13 0.020 +3OJ plan-2 C14 0.020 +3OJ plan-2 C8 0.020 +3OJ plan-2 C9 0.020 +3OJ plan-2 H10 0.020 +3OJ plan-2 H11 0.020 +3OJ plan-2 H12 0.020 +3OJ plan-2 O7 0.020 +3OJ plan-3 B16 0.020 +3OJ plan-3 C8 0.020 +3OJ plan-3 O15 0.020 +3OJ plan-3 O17 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3OJ ring-1 C1 YES +3OJ ring-1 C2 YES +3OJ ring-1 C3 YES +3OJ ring-1 C4 YES +3OJ ring-1 C5 YES +3OJ ring-1 C6 YES +3OJ ring-2 C8 YES +3OJ ring-2 C9 YES +3OJ ring-2 C10 YES +3OJ ring-2 C11 YES +3OJ ring-2 C12 YES +3OJ ring-2 C13 YES +3OJ ring-3 C8 NO +3OJ ring-3 C9 NO +3OJ ring-3 C14 NO +3OJ ring-3 O15 NO +3OJ ring-3 B16 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3OJ SMILES ACDLabs 12.01 N#Cc3cc(Oc2cc1c(B(O)OC1)cc2)ccc3C#N -3OJ SMILES_CANONICAL CACTVS 3.370 OB1OCc2cc(Oc3ccc(C#N)c(c3)C#N)ccc12 -3OJ SMILES CACTVS 3.370 OB1OCc2cc(Oc3ccc(C#N)c(c3)C#N)ccc12 -3OJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 B1(c2ccc(cc2CO1)Oc3ccc(c(c3)C#N)C#N)O -3OJ SMILES "OpenEye OEToolkits" 1.7.0 B1(c2ccc(cc2CO1)Oc3ccc(c(c3)C#N)C#N)O -3OJ InChI InChI 1.03 InChI=1S/C15H9BN2O3/c17-7-10-1-2-13(5-11(10)8-18)21-14-3-4-15-12(6-14)9-20-16(15)19/h1-6,19H,9H2 -3OJ InChIKey InChI 1.03 UBMGTTRDNUKZMT-UHFFFAOYSA-N +3OJ SMILES ACDLabs 12.01 "N#Cc3cc(Oc2cc1c(B(O)OC1)cc2)ccc3C#N" +3OJ SMILES_CANONICAL CACTVS 3.370 "OB1OCc2cc(Oc3ccc(C#N)c(c3)C#N)ccc12" +3OJ SMILES CACTVS 3.370 "OB1OCc2cc(Oc3ccc(C#N)c(c3)C#N)ccc12" +3OJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "B1(c2ccc(cc2CO1)Oc3ccc(c(c3)C#N)C#N)O" +3OJ SMILES "OpenEye OEToolkits" 1.7.0 "B1(c2ccc(cc2CO1)Oc3ccc(c(c3)C#N)C#N)O" +3OJ InChI InChI 1.03 "InChI=1S/C15H9BN2O3/c17-7-10-1-2-13(5-11(10)8-18)21-14-3-4-15-12(6-14)9-20-16(15)19/h1-6,19H,9H2" +3OJ InChIKey InChI 1.03 UBMGTTRDNUKZMT-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3OJ acedrg 243 "dictionary generator" -3OJ acedrg_database 11 "data source" -3OJ rdkit 2017.03.2 "Chemoinformatics tool" -3OJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3OJ acedrg 326 "dictionary generator" +3OJ acedrg_database 12 "data source" +3OJ rdkit 2023.03.3 "Chemoinformatics tool" +3OJ servalcat 0.4.120 'optimization tool' diff --git a/3/3OQ.cif b/3/3OQ.cif index b3876a3a5..5fc670817 100644 --- a/3/3OQ.cif +++ b/3/3OQ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,114 +7,163 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3OQ 3OQ 3-(2-fluoroethyl)-4-({4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl}sulfonyl)benzonitrile NON-POLYMER 42 27 . -# +3OQ 3OQ "3-(2-fluoroethyl)-4-({4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl}sulfonyl)benzonitrile" NON-POLYMER 42 27 . + data_comp_3OQ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3OQ C4 C CR6 0 37.589 12.051 1.555 -3OQ C5 C CSP 0 38.609 11.275 2.195 -3OQ C7 C CR16 0 37.446 13.398 1.868 -3OQ C8 C CR6 0 36.470 14.187 1.272 -3OQ C10 C CH2 0 37.415 16.532 0.994 -3OQ C15 C CR6 0 35.094 15.760 -1.386 -3OQ C17 C CR16 0 35.214 18.084 -1.953 -3OQ C21 C CH3 0 36.041 19.972 -4.157 -3OQ C22 C CT 0 37.958 19.790 -2.512 -3OQ C26 C CR16 0 36.830 16.554 -2.833 -3OQ F23 F F 0 38.609 20.782 -3.124 -3OQ F24 F F 0 38.887 18.993 -1.975 -3OQ F25 F F 0 37.287 20.339 -1.496 -3OQ C19 C CT 0 37.029 19.022 -3.483 -3OQ O20 O OH1 0 37.901 18.557 -4.519 -3OQ C18 C CR6 0 36.343 17.862 -2.748 -3OQ C27 C CR16 0 36.212 15.509 -2.167 -3OQ C16 C CR16 0 34.588 17.048 -1.279 -3OQ S12 S S3 0 34.312 14.422 -0.542 -3OQ O13 O O 0 33.409 14.968 0.437 -3OQ O14 O O 0 33.768 13.558 -1.556 -3OQ C1 C CR6 0 35.614 13.579 0.319 -3OQ C2 C CR16 0 35.761 12.221 0.011 -3OQ C3 C CR16 0 36.744 11.465 0.624 -3OQ N6 N NSP 0 39.362 10.578 2.718 -3OQ C9 C CH2 0 36.400 15.644 1.683 -3OQ F11 F F 0 38.444 16.795 1.791 -3OQ H1 H H 0 38.025 13.790 2.502 -3OQ H2 H H 0 36.991 17.369 0.737 -3OQ H3 H H 0 37.742 16.095 0.188 -3OQ H4 H H 0 34.865 18.955 -1.869 -3OQ H5 H H 0 35.392 19.457 -4.668 -3OQ H6 H H 0 36.521 20.569 -4.758 -3OQ H7 H H 0 35.574 20.499 -3.486 -3OQ H8 H H 0 37.591 16.370 -3.357 -3OQ H9 H H 0 37.462 18.139 -5.115 -3OQ H10 H H 0 36.552 14.635 -2.239 -3OQ H11 H H 0 33.829 17.219 -0.754 -3OQ H12 H H 0 35.191 11.822 -0.617 -3OQ H13 H H 0 36.833 10.555 0.407 -3OQ H14 H H 0 36.547 15.698 2.652 -3OQ H15 H H 0 35.505 15.994 1.509 +3OQ C4 C4 C CR6 0 3.904 2.002 -0.714 +3OQ C5 C5 C CSP 0 4.758 3.154 -0.852 +3OQ C7 C7 C CR16 0 4.466 0.738 -0.618 +3OQ C8 C8 C CR6 0 3.676 -0.401 -0.482 +3OQ C10 C10 C CH2 0 4.828 -2.138 1.011 +3OQ C15 C15 C CR6 0 -0.504 -1.020 -0.152 +3OQ C17 C17 C CR16 0 -2.283 -0.120 1.169 +3OQ C21 C21 C CH3 0 -5.407 -0.084 1.336 +3OQ C22 C22 C CT 0 -4.584 2.031 0.168 +3OQ C26 C26 C CR16 0 -2.611 -0.500 -1.158 +3OQ F23 F23 F F 0 -3.896 2.507 -0.871 +3OQ F24 F24 F F 0 -4.030 2.556 1.262 +3OQ F25 F25 F F 0 -5.810 2.549 0.074 +3OQ C19 C19 C CT 0 -4.588 0.470 0.168 +3OQ O20 O20 O OH1 0 -5.441 0.069 -0.930 +3OQ C18 C18 C CR6 0 -3.140 -0.067 0.062 +3OQ C27 C27 C CR16 0 -1.318 -0.975 -1.274 +3OQ C16 C16 C CR16 0 -0.989 -0.595 1.075 +3OQ S12 S12 S S3 0 1.155 -1.625 -0.278 +3OQ O13 O13 O O 0 1.252 -2.394 -1.490 +3OQ O14 O14 O O 0 1.447 -2.289 0.965 +3OQ C1 C1 C CR6 0 2.260 -0.234 -0.443 +3OQ C2 C2 C CR16 0 1.713 1.048 -0.549 +3OQ C3 C3 C CR16 0 2.528 2.156 -0.679 +3OQ N6 N6 N NSP 0 5.436 4.068 -0.961 +3OQ C9 C9 C CH2 0 4.398 -1.743 -0.385 +3OQ F11 F11 F F 0 5.456 -3.366 1.006 +3OQ H1 H1 H H 0 5.406 0.642 -0.642 +3OQ H2 H2 H H 0 4.046 -2.177 1.594 +3OQ H3 H3 H H 0 5.438 -1.464 1.366 +3OQ H4 H4 H H 0 -2.594 0.169 2.011 +3OQ H5 H5 H H 0 -5.011 0.199 2.178 +3OQ H6 H6 H H 0 -5.414 -1.055 1.295 +3OQ H7 H7 H H 0 -6.321 0.246 1.285 +3OQ H8 H8 H H 0 -3.150 -0.477 -1.931 +3OQ H9 H9 H H 0 -5.254 0.443 -1.662 +3OQ H10 H10 H H 0 -0.998 -1.263 -2.105 +3OQ H11 H11 H H 0 -0.441 -0.621 1.834 +3OQ H12 H12 H H 0 0.788 1.160 -0.526 +3OQ H13 H13 H H 0 2.142 3.014 -0.746 +3OQ H14 H14 H H 0 5.193 -1.715 -0.959 +3OQ H15 H15 H H 0 3.826 -2.446 -0.751 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3OQ C4 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|H<1>} +3OQ C5 C(C[6a]C[6a]2)(N) +3OQ C7 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|S<4>} +3OQ C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH){1|C<2>,1|C<3>,1|H<1>} +3OQ C10 C(CC[6a]HH)(F)(H)2 +3OQ C15 C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>} +3OQ C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +3OQ C21 C(CC[6a]CO)(H)3 +3OQ C22 C(CC[6a]CO)(F)3 +3OQ C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +3OQ F23 F(CCFF) +3OQ F24 F(CCFF) +3OQ F25 F(CCFF) +3OQ C19 C(C[6a]C[6a]2)(CF3)(CH3)(OH) +3OQ O20 O(CC[6a]CC)(H) +3OQ C18 C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>} +3OQ C27 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +3OQ C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +3OQ S12 S(C[6a]C[6a]2)2(O)2 +3OQ O13 O(SC[6a]2O) +3OQ O14 O(SC[6a]2O) +3OQ C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]OO){1|C<3>,2|H<1>} +3OQ C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|C<4>} +3OQ C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +3OQ N6 N(CC[6a]) +3OQ C9 C(C[6a]C[6a]2)(CFHH)(H)2 +3OQ F11 F(CCHH) +3OQ H1 H(C[6a]C[6a]2) +3OQ H2 H(CCFH) +3OQ H3 H(CCFH) +3OQ H4 H(C[6a]C[6a]2) +3OQ H5 H(CCHH) +3OQ H6 H(CCHH) +3OQ H7 H(CCHH) +3OQ H8 H(C[6a]C[6a]2) +3OQ H9 H(OC) +3OQ H10 H(C[6a]C[6a]2) +3OQ H11 H(C[6a]C[6a]2) +3OQ H12 H(C[6a]C[6a]2) +3OQ H13 H(C[6a]C[6a]2) +3OQ H14 H(CC[6a]CH) +3OQ H15 H(CC[6a]CH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3OQ C19 O20 SINGLE n 1.426 0.0153 1.426 0.0153 -3OQ C21 C19 SINGLE n 1.525 0.0100 1.525 0.0100 -3OQ C19 C18 SINGLE n 1.527 0.0100 1.527 0.0100 -3OQ C22 C19 SINGLE n 1.545 0.0127 1.545 0.0127 -3OQ C22 F23 SINGLE n 1.336 0.0106 1.336 0.0106 -3OQ C26 C18 SINGLE y 1.391 0.0100 1.391 0.0100 -3OQ C26 C27 DOUBLE y 1.382 0.0100 1.382 0.0100 -3OQ C17 C18 DOUBLE y 1.391 0.0100 1.391 0.0100 -3OQ C22 F24 SINGLE n 1.336 0.0106 1.336 0.0106 -3OQ C22 F25 SINGLE n 1.336 0.0106 1.336 0.0106 -3OQ C15 C27 SINGLE y 1.384 0.0100 1.384 0.0100 -3OQ C17 C16 SINGLE y 1.382 0.0100 1.382 0.0100 -3OQ S12 O14 DOUBLE n 1.439 0.0100 1.439 0.0100 -3OQ C15 C16 DOUBLE y 1.384 0.0100 1.384 0.0100 -3OQ C15 S12 SINGLE n 1.763 0.0102 1.763 0.0102 -3OQ S12 C1 SINGLE n 1.765 0.0114 1.765 0.0114 -3OQ S12 O13 DOUBLE n 1.439 0.0100 1.439 0.0100 -3OQ C1 C2 DOUBLE y 1.392 0.0100 1.392 0.0100 -3OQ C2 C3 SINGLE y 1.381 0.0100 1.381 0.0100 -3OQ C8 C1 SINGLE y 1.405 0.0100 1.405 0.0100 -3OQ C4 C3 DOUBLE y 1.387 0.0100 1.387 0.0100 -3OQ C8 C9 SINGLE n 1.512 0.0103 1.512 0.0103 -3OQ C7 C8 DOUBLE y 1.385 0.0100 1.385 0.0100 -3OQ C4 C7 SINGLE y 1.388 0.0100 1.388 0.0100 -3OQ C4 C5 SINGLE n 1.433 0.0140 1.433 0.0140 -3OQ C10 C9 SINGLE n 1.509 0.0200 1.509 0.0200 -3OQ C10 F11 SINGLE n 1.328 0.0139 1.328 0.0139 -3OQ C5 N6 TRIPLE n 1.149 0.0200 1.149 0.0200 -3OQ C7 H1 SINGLE n 1.082 0.0130 0.944 0.0123 -3OQ C10 H2 SINGLE n 1.089 0.0100 0.973 0.0148 -3OQ C10 H3 SINGLE n 1.089 0.0100 0.973 0.0148 -3OQ C17 H4 SINGLE n 1.082 0.0130 0.943 0.0173 -3OQ C21 H5 SINGLE n 1.089 0.0100 0.973 0.0141 -3OQ C21 H6 SINGLE n 1.089 0.0100 0.973 0.0141 -3OQ C21 H7 SINGLE n 1.089 0.0100 0.973 0.0141 -3OQ C26 H8 SINGLE n 1.082 0.0130 0.943 0.0173 -3OQ O20 H9 SINGLE n 0.970 0.0120 0.848 0.0200 -3OQ C27 H10 SINGLE n 1.082 0.0130 0.940 0.0163 -3OQ C16 H11 SINGLE n 1.082 0.0130 0.940 0.0163 -3OQ C2 H12 SINGLE n 1.082 0.0130 0.940 0.0163 -3OQ C3 H13 SINGLE n 1.082 0.0130 0.940 0.0144 -3OQ C9 H14 SINGLE n 1.089 0.0100 0.981 0.0150 -3OQ C9 H15 SINGLE n 1.089 0.0100 0.981 0.0150 +3OQ C19 O20 SINGLE n 1.426 0.0200 1.426 0.0200 +3OQ C21 C19 SINGLE n 1.525 0.0100 1.525 0.0100 +3OQ C19 C18 SINGLE n 1.534 0.0100 1.534 0.0100 +3OQ C22 C19 SINGLE n 1.543 0.0162 1.543 0.0162 +3OQ C22 F23 SINGLE n 1.334 0.0117 1.334 0.0117 +3OQ C26 C18 SINGLE y 1.392 0.0122 1.392 0.0122 +3OQ C26 C27 DOUBLE y 1.382 0.0100 1.382 0.0100 +3OQ C17 C18 DOUBLE y 1.392 0.0122 1.392 0.0122 +3OQ C22 F24 SINGLE n 1.334 0.0117 1.334 0.0117 +3OQ C22 F25 SINGLE n 1.334 0.0117 1.334 0.0117 +3OQ C15 C27 SINGLE y 1.386 0.0100 1.386 0.0100 +3OQ C17 C16 SINGLE y 1.382 0.0100 1.382 0.0100 +3OQ S12 O14 DOUBLE n 1.439 0.0100 1.439 0.0100 +3OQ C15 C16 DOUBLE y 1.386 0.0100 1.386 0.0100 +3OQ C15 S12 SINGLE n 1.760 0.0123 1.760 0.0123 +3OQ S12 C1 SINGLE n 1.767 0.0138 1.767 0.0138 +3OQ S12 O13 DOUBLE n 1.439 0.0100 1.439 0.0100 +3OQ C1 C2 DOUBLE y 1.392 0.0100 1.392 0.0100 +3OQ C2 C3 SINGLE y 1.383 0.0100 1.383 0.0100 +3OQ C8 C1 SINGLE y 1.414 0.0117 1.414 0.0117 +3OQ C4 C3 DOUBLE y 1.389 0.0109 1.389 0.0109 +3OQ C8 C9 SINGLE n 1.514 0.0159 1.514 0.0159 +3OQ C7 C8 DOUBLE y 1.391 0.0100 1.391 0.0100 +3OQ C4 C7 SINGLE y 1.389 0.0100 1.389 0.0100 +3OQ C4 C5 SINGLE n 1.440 0.0100 1.440 0.0100 +3OQ C10 C9 SINGLE n 1.509 0.0200 1.509 0.0200 +3OQ C10 F11 SINGLE n 1.380 0.0200 1.380 0.0200 +3OQ C5 N6 TRIPLE n 1.143 0.0104 1.143 0.0104 +3OQ C7 H1 SINGLE n 1.085 0.0150 0.945 0.0132 +3OQ C10 H2 SINGLE n 1.092 0.0100 0.976 0.0115 +3OQ C10 H3 SINGLE n 1.092 0.0100 0.976 0.0115 +3OQ C17 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +3OQ C21 H5 SINGLE n 1.092 0.0100 0.972 0.0176 +3OQ C21 H6 SINGLE n 1.092 0.0100 0.972 0.0176 +3OQ C21 H7 SINGLE n 1.092 0.0100 0.972 0.0176 +3OQ C26 H8 SINGLE n 1.085 0.0150 0.944 0.0143 +3OQ O20 H9 SINGLE n 0.972 0.0180 0.840 0.0200 +3OQ C27 H10 SINGLE n 1.085 0.0150 0.937 0.0168 +3OQ C16 H11 SINGLE n 1.085 0.0150 0.937 0.0168 +3OQ C2 H12 SINGLE n 1.085 0.0150 0.937 0.0168 +3OQ C3 H13 SINGLE n 1.085 0.0150 0.943 0.0163 +3OQ C9 H14 SINGLE n 1.092 0.0100 0.980 0.0144 +3OQ C9 H15 SINGLE n 1.092 0.0100 0.980 0.0144 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -123,80 +171,81 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3OQ C3 C4 C7 120.452 1.50 -3OQ C3 C4 C5 120.004 1.50 -3OQ C7 C4 C5 119.544 1.50 -3OQ C4 C5 N6 177.968 1.50 -3OQ C8 C7 C4 121.179 1.50 -3OQ C8 C7 H1 119.132 1.50 -3OQ C4 C7 H1 119.688 1.50 -3OQ C1 C8 C9 122.907 1.50 -3OQ C1 C8 C7 117.435 1.50 -3OQ C9 C8 C7 119.659 1.50 -3OQ C9 C10 F11 111.267 1.50 -3OQ C9 C10 H2 109.520 1.50 -3OQ C9 C10 H3 109.520 1.50 -3OQ F11 C10 H2 109.076 1.66 -3OQ F11 C10 H3 109.076 1.66 -3OQ H2 C10 H3 108.400 1.50 -3OQ C27 C15 C16 120.922 1.50 -3OQ C27 C15 S12 119.539 1.50 -3OQ C16 C15 S12 119.539 1.50 -3OQ C18 C17 C16 120.973 1.50 -3OQ C18 C17 H4 119.660 1.50 -3OQ C16 C17 H4 119.367 1.50 -3OQ C19 C21 H5 109.557 1.50 -3OQ C19 C21 H6 109.557 1.50 -3OQ C19 C21 H7 109.557 1.50 -3OQ H5 C21 H6 109.338 1.50 -3OQ H5 C21 H7 109.338 1.50 -3OQ H6 C21 H7 109.338 1.50 -3OQ C19 C22 F23 111.924 1.50 -3OQ C19 C22 F24 111.924 1.50 -3OQ C19 C22 F25 111.924 1.50 -3OQ F23 C22 F24 106.879 1.50 -3OQ F23 C22 F25 106.879 1.50 -3OQ F24 C22 F25 106.879 1.50 -3OQ C18 C26 C27 120.973 1.50 -3OQ C18 C26 H8 119.660 1.50 -3OQ C27 C26 H8 119.367 1.50 -3OQ O20 C19 C21 107.148 1.89 -3OQ O20 C19 C18 109.518 2.08 -3OQ O20 C19 C22 106.247 2.67 -3OQ C21 C19 C18 111.264 2.02 -3OQ C21 C19 C22 110.452 1.50 -3OQ C18 C19 C22 109.671 1.82 -3OQ C19 O20 H9 109.306 3.00 -3OQ C19 C18 C26 120.819 1.60 -3OQ C19 C18 C17 120.819 1.60 -3OQ C26 C18 C17 118.362 1.50 -3OQ C26 C27 C15 119.385 1.50 -3OQ C26 C27 H10 120.307 1.50 -3OQ C15 C27 H10 120.308 1.50 -3OQ C17 C16 C15 119.385 1.50 -3OQ C17 C16 H11 120.307 1.50 -3OQ C15 C16 H11 120.308 1.50 -3OQ O14 S12 C15 107.971 1.50 -3OQ O14 S12 C1 108.510 1.50 -3OQ O14 S12 O13 119.191 1.50 -3OQ C15 S12 C1 105.308 1.50 -3OQ C15 S12 O13 107.971 1.50 -3OQ C1 S12 O13 108.510 1.50 -3OQ S12 C1 C2 117.184 2.92 -3OQ S12 C1 C8 122.216 2.88 -3OQ C2 C1 C8 120.600 1.50 -3OQ C1 C2 C3 120.010 1.50 -3OQ C1 C2 H12 119.430 1.50 -3OQ C3 C2 H12 120.560 1.50 -3OQ C2 C3 C4 120.324 1.50 -3OQ C2 C3 H13 119.434 1.50 -3OQ C4 C3 H13 120.242 1.50 -3OQ C8 C9 C10 113.721 2.24 -3OQ C8 C9 H14 108.906 1.50 -3OQ C8 C9 H15 108.906 1.50 -3OQ C10 C9 H14 109.072 1.50 -3OQ C10 C9 H15 109.072 1.50 -3OQ H14 C9 H15 107.735 1.50 +3OQ C3 C4 C7 120.571 1.50 +3OQ C3 C4 C5 119.953 1.50 +3OQ C7 C4 C5 119.476 1.50 +3OQ C4 C5 N6 180.000 3.00 +3OQ C8 C7 C4 121.072 1.50 +3OQ C8 C7 H1 119.106 1.50 +3OQ C4 C7 H1 119.822 1.50 +3OQ C1 C8 C9 122.976 1.50 +3OQ C1 C8 C7 117.656 1.50 +3OQ C9 C8 C7 119.368 2.28 +3OQ C9 C10 F11 111.532 3.00 +3OQ C9 C10 H2 109.543 1.50 +3OQ C9 C10 H3 109.543 1.50 +3OQ F11 C10 H2 109.489 1.50 +3OQ F11 C10 H3 109.489 1.50 +3OQ H2 C10 H3 108.349 1.50 +3OQ C27 C15 C16 120.619 1.50 +3OQ C27 C15 S12 119.690 1.50 +3OQ C16 C15 S12 119.690 1.50 +3OQ C18 C17 C16 121.480 1.50 +3OQ C18 C17 H4 119.404 1.50 +3OQ C16 C17 H4 119.117 1.50 +3OQ C19 C21 H5 109.547 1.50 +3OQ C19 C21 H6 109.547 1.50 +3OQ C19 C21 H7 109.547 1.50 +3OQ H5 C21 H6 109.362 1.50 +3OQ H5 C21 H7 109.362 1.50 +3OQ H6 C21 H7 109.362 1.50 +3OQ C19 C22 F23 111.919 2.41 +3OQ C19 C22 F24 111.919 2.41 +3OQ C19 C22 F25 111.919 2.41 +3OQ F23 C22 F24 106.833 1.50 +3OQ F23 C22 F25 106.833 1.50 +3OQ F24 C22 F25 106.833 1.50 +3OQ C18 C26 C27 121.480 1.50 +3OQ C18 C26 H8 119.404 1.50 +3OQ C27 C26 H8 119.117 1.50 +3OQ O20 C19 C21 107.413 3.00 +3OQ O20 C19 C18 109.340 3.00 +3OQ O20 C19 C22 106.920 3.00 +3OQ C21 C19 C18 111.166 3.00 +3OQ C21 C19 C22 110.319 1.78 +3OQ C18 C19 C22 109.968 2.90 +3OQ C19 O20 H9 109.460 3.00 +3OQ C19 C18 C26 120.920 2.71 +3OQ C19 C18 C17 120.920 2.71 +3OQ C26 C18 C17 118.161 1.50 +3OQ C26 C27 C15 119.130 1.50 +3OQ C26 C27 H10 120.450 1.50 +3OQ C15 C27 H10 120.420 1.50 +3OQ C17 C16 C15 119.130 1.50 +3OQ C17 C16 H11 120.450 1.50 +3OQ C15 C16 H11 120.420 1.50 +3OQ O14 S12 C15 107.980 1.50 +3OQ O14 S12 C1 108.368 2.15 +3OQ O14 S12 O13 118.833 1.50 +3OQ C15 S12 C1 105.467 1.50 +3OQ C15 S12 O13 107.980 1.50 +3OQ C1 S12 O13 108.368 2.15 +3OQ S12 C1 C2 116.542 3.00 +3OQ S12 C1 C8 122.689 3.00 +3OQ C2 C1 C8 120.769 1.50 +3OQ C1 C2 C3 120.006 1.50 +3OQ C1 C2 H12 119.498 1.50 +3OQ C3 C2 H12 120.496 1.50 +3OQ C2 C3 C4 119.926 1.50 +3OQ C2 C3 H13 119.649 1.50 +3OQ C4 C3 H13 120.425 1.50 +3OQ C8 C9 C10 113.720 3.00 +3OQ C8 C9 H14 108.878 1.50 +3OQ C8 C9 H15 108.878 1.50 +3OQ C10 C9 H14 109.040 1.50 +3OQ C10 C9 H15 109.040 1.50 +3OQ H14 C9 H15 107.699 2.39 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -207,27 +256,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3OQ other_tor_1 N6 C5 C4 C3 90.000 10.0 1 -3OQ const_47 C5 C4 C7 C8 180.000 10.0 2 -3OQ const_22 C2 C3 C4 C5 180.000 10.0 2 -3OQ sp3_sp3_1 C21 C19 O20 H9 180.000 10.0 3 -3OQ sp2_sp3_1 C26 C18 C19 O20 150.000 10.0 6 -3OQ sp2_sp3_14 C2 C1 S12 O14 -90.000 10.0 6 -3OQ const_31 S12 C1 C2 C3 180.000 10.0 2 -3OQ const_25 C1 C2 C3 C4 0.000 10.0 2 -3OQ const_38 C4 C7 C8 C9 180.000 10.0 2 -3OQ const_36 S12 C1 C8 C9 0.000 10.0 2 -3OQ sp2_sp3_20 C1 C8 C9 C10 -90.000 10.0 6 -3OQ sp3_sp3_22 F11 C10 C9 C8 180.000 10.0 3 -3OQ const_sp2_sp2_3 S12 C15 C27 C26 180.000 5.0 2 -3OQ const_43 S12 C15 C16 C17 180.000 10.0 2 -3OQ sp2_sp3_7 C27 C15 S12 O14 150.000 10.0 6 -3OQ const_14 C16 C17 C18 C19 180.000 10.0 2 -3OQ const_17 C15 C16 C17 C18 0.000 10.0 2 -3OQ sp3_sp3_4 O20 C19 C21 H5 180.000 10.0 3 -3OQ sp3_sp3_13 O20 C19 C22 F23 180.000 10.0 3 -3OQ const_11 C19 C18 C26 C27 180.000 10.0 2 -3OQ const_sp2_sp2_5 C18 C26 C27 C15 0.000 5.0 2 +3OQ const_0 C5 C4 C7 C8 180.000 0.0 1 +3OQ const_1 C2 C3 C4 C5 180.000 0.0 1 +3OQ sp3_sp3_1 C21 C19 O20 H9 180.000 10.0 3 +3OQ sp2_sp3_1 C26 C18 C19 O20 150.000 20.0 6 +3OQ sp2_sp3_2 C2 C1 S12 O14 -90.000 20.0 6 +3OQ const_2 S12 C1 C2 C3 180.000 0.0 1 +3OQ const_3 C1 C2 C3 C4 0.000 0.0 1 +3OQ const_4 C4 C7 C8 C9 180.000 0.0 1 +3OQ const_5 S12 C1 C8 C9 0.000 0.0 1 +3OQ sp2_sp3_3 C1 C8 C9 C10 -90.000 20.0 6 +3OQ sp3_sp3_2 F11 C10 C9 C8 180.000 10.0 3 +3OQ const_6 S12 C15 C27 C26 180.000 0.0 1 +3OQ const_7 S12 C15 C16 C17 180.000 0.0 1 +3OQ sp2_sp3_4 C27 C15 S12 O14 150.000 20.0 6 +3OQ const_8 C16 C17 C18 C19 180.000 0.0 1 +3OQ const_9 C15 C16 C17 C18 0.000 0.0 1 +3OQ sp3_sp3_3 O20 C19 C21 H5 180.000 10.0 3 +3OQ sp3_sp3_4 O20 C19 C22 F23 180.000 10.0 3 +3OQ const_10 C19 C18 C26 C27 180.000 0.0 1 +3OQ const_11 C18 C26 C27 C15 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -236,57 +285,78 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -3OQ chir_1 C22 F23 F24 F25 both -3OQ chir_2 C19 O20 C22 C18 positive -3OQ chir_3 S12 O14 O13 C1 both +3OQ chir_1 C19 O20 C22 C18 positive +3OQ chir_2 C22 F23 F24 F25 both +3OQ chir_3 S12 O14 O13 C1 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3OQ plan-1 C1 0.020 -3OQ plan-1 C2 0.020 -3OQ plan-1 C3 0.020 -3OQ plan-1 C4 0.020 -3OQ plan-1 C5 0.020 -3OQ plan-1 C7 0.020 -3OQ plan-1 C8 0.020 -3OQ plan-1 C9 0.020 -3OQ plan-1 H1 0.020 -3OQ plan-1 H12 0.020 -3OQ plan-1 H13 0.020 -3OQ plan-1 S12 0.020 -3OQ plan-2 C15 0.020 -3OQ plan-2 C16 0.020 -3OQ plan-2 C17 0.020 -3OQ plan-2 C18 0.020 -3OQ plan-2 C19 0.020 -3OQ plan-2 C26 0.020 -3OQ plan-2 C27 0.020 -3OQ plan-2 H10 0.020 -3OQ plan-2 H11 0.020 -3OQ plan-2 H4 0.020 -3OQ plan-2 H8 0.020 -3OQ plan-2 S12 0.020 +3OQ plan-1 C1 0.020 +3OQ plan-1 C2 0.020 +3OQ plan-1 C3 0.020 +3OQ plan-1 C4 0.020 +3OQ plan-1 C5 0.020 +3OQ plan-1 C7 0.020 +3OQ plan-1 C8 0.020 +3OQ plan-1 C9 0.020 +3OQ plan-1 H1 0.020 +3OQ plan-1 H12 0.020 +3OQ plan-1 H13 0.020 +3OQ plan-1 S12 0.020 +3OQ plan-2 C15 0.020 +3OQ plan-2 C16 0.020 +3OQ plan-2 C17 0.020 +3OQ plan-2 C18 0.020 +3OQ plan-2 C19 0.020 +3OQ plan-2 C26 0.020 +3OQ plan-2 C27 0.020 +3OQ plan-2 H10 0.020 +3OQ plan-2 H11 0.020 +3OQ plan-2 H4 0.020 +3OQ plan-2 H8 0.020 +3OQ plan-2 S12 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3OQ ring-1 C4 YES +3OQ ring-1 C7 YES +3OQ ring-1 C8 YES +3OQ ring-1 C1 YES +3OQ ring-1 C2 YES +3OQ ring-1 C3 YES +3OQ ring-2 C15 YES +3OQ ring-2 C17 YES +3OQ ring-2 C26 YES +3OQ ring-2 C18 YES +3OQ ring-2 C27 YES +3OQ ring-2 C16 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3OQ SMILES ACDLabs 12.01 O=S(=O)(c1ccc(cc1)C(O)(C)C(F)(F)F)c2ccc(C#N)cc2CCF -3OQ InChI InChI 1.03 InChI=1S/C18H15F4NO3S/c1-17(24,18(20,21)22)14-3-5-15(6-4-14)27(25,26)16-7-2-12(11-23)10-13(16)8-9-19/h2-7,10,24H,8-9H2,1H3/t17-/m0/s1 -3OQ InChIKey InChI 1.03 HRHAWLGWRWLWQL-KRWDZBQOSA-N -3OQ SMILES_CANONICAL CACTVS 3.370 C[C@](O)(c1ccc(cc1)[S](=O)(=O)c2ccc(cc2CCF)C#N)C(F)(F)F -3OQ SMILES CACTVS 3.370 C[C](O)(c1ccc(cc1)[S](=O)(=O)c2ccc(cc2CCF)C#N)C(F)(F)F -3OQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C[C@](c1ccc(cc1)S(=O)(=O)c2ccc(cc2CCF)C#N)(C(F)(F)F)O -3OQ SMILES "OpenEye OEToolkits" 1.7.6 CC(c1ccc(cc1)S(=O)(=O)c2ccc(cc2CCF)C#N)(C(F)(F)F)O +3OQ SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(cc1)C(O)(C)C(F)(F)F)c2ccc(C#N)cc2CCF" +3OQ InChI InChI 1.03 "InChI=1S/C18H15F4NO3S/c1-17(24,18(20,21)22)14-3-5-15(6-4-14)27(25,26)16-7-2-12(11-23)10-13(16)8-9-19/h2-7,10,24H,8-9H2,1H3/t17-/m0/s1" +3OQ InChIKey InChI 1.03 HRHAWLGWRWLWQL-KRWDZBQOSA-N +3OQ SMILES_CANONICAL CACTVS 3.370 "C[C@](O)(c1ccc(cc1)[S](=O)(=O)c2ccc(cc2CCF)C#N)C(F)(F)F" +3OQ SMILES CACTVS 3.370 "C[C](O)(c1ccc(cc1)[S](=O)(=O)c2ccc(cc2CCF)C#N)C(F)(F)F" +3OQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@](c1ccc(cc1)S(=O)(=O)c2ccc(cc2CCF)C#N)(C(F)(F)F)O" +3OQ SMILES "OpenEye OEToolkits" 1.7.6 "CC(c1ccc(cc1)S(=O)(=O)c2ccc(cc2CCF)C#N)(C(F)(F)F)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3OQ acedrg 243 "dictionary generator" -3OQ acedrg_database 11 "data source" -3OQ rdkit 2017.03.2 "Chemoinformatics tool" -3OQ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3OQ acedrg 326 "dictionary generator" +3OQ acedrg_database 12 "data source" +3OQ rdkit 2023.03.3 "Chemoinformatics tool" +3OQ servalcat 0.4.120 'optimization tool' diff --git a/3/3OS.cif b/3/3OS.cif index 6066878a7..576db4594 100644 --- a/3/3OS.cif +++ b/3/3OS.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,128 +7,184 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3OS 3OS 2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)-5-{[(2-hydroxyethoxy)imino]methyl}benzamide NON-POLYMER 49 31 . -# +3OS 3OS "2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)-5-{[(2-hydroxyethoxy)imino]methyl}benzamide" NON-POLYMER 49 31 . + data_comp_3OS -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3OS C4 C CR6 0 10.498 39.934 -4.329 -3OS C5 C CR16 0 10.831 39.176 -3.206 -3OS C6 C CR6 0 10.035 38.113 -2.780 -3OS C7 C CR6 0 8.895 37.807 -3.514 -3OS C13 C CR6 0 5.418 42.439 -7.044 -3OS C15 C CSP 0 3.190 43.708 -7.580 -3OS C17 C CR6 0 7.361 41.243 -7.768 -3OS C22 C CH2 0 12.359 37.629 1.129 -3OS C1 C CR6 0 9.328 39.602 -5.059 -3OS N2 N NH1 0 8.972 40.337 -6.200 -3OS C3 C CR6 0 7.777 41.047 -6.454 -3OS F8 F F 0 8.097 36.789 -3.148 -3OS C9 C CR6 0 8.540 38.527 -4.627 -3OS F10 F F 0 7.428 38.192 -5.300 -3OS C11 C CR16 0 6.982 41.564 -5.422 -3OS C12 C CR16 0 5.822 42.248 -5.721 -3OS C14 C CSP 0 4.202 43.157 -7.340 -3OS C16 C CR16 0 6.203 41.927 -8.080 -3OS F18 F F 0 8.114 40.751 -8.780 -3OS C19 C C1 0 10.406 37.338 -1.601 -3OS N20 N N 0 10.713 37.904 -0.502 -3OS O21 O O2 0 11.294 36.997 0.405 -3OS C23 C CH2 0 11.907 38.045 2.493 -3OS O24 O OH1 0 11.397 36.957 3.239 -3OS C25 C C 0 11.397 41.063 -4.733 -3OS O26 O O 0 11.877 41.112 -5.874 -3OS N27 N NH1 0 11.637 41.973 -3.793 -3OS O28 O O2 0 12.511 43.018 -4.114 -3OS C29 C CH2 0 13.849 42.766 -3.634 -3OS C30 C CH2 0 14.686 42.009 -4.616 -3OS O31 O OH1 0 14.687 42.615 -5.894 -3OS H5 H H 0 11.609 39.395 -2.715 -3OS H15 H H 0 2.367 44.120 -7.770 -3OS H22 H H 0 12.683 38.412 0.636 -3OS H22A H H 0 13.107 37.001 1.212 -3OS HN2 H H 0 9.564 40.349 -6.839 -3OS H11 H H 0 7.240 41.445 -4.524 -3OS H12 H H 0 5.296 42.592 -5.020 -3OS H16 H H 0 5.938 42.050 -8.978 -3OS H19 H H 0 10.410 36.397 -1.660 -3OS H23 H H 0 11.210 38.729 2.412 -3OS H23A H H 0 12.661 38.438 2.981 -3OS HO24 H H 0 11.257 37.205 4.035 -3OS HN27 H H 0 11.284 41.968 -2.994 -3OS H29 H H 0 13.798 42.261 -2.788 -3OS H29A H H 0 14.280 43.630 -3.436 -3OS H30 H H 0 14.345 41.094 -4.701 -3OS H30A H H 0 15.609 41.958 -4.290 -3OS HO31 H H 0 14.939 42.052 -6.472 +3OS C4 C4 C CR6 0 0.127 0.187 0.214 +3OS C5 C5 C CR16 0 1.444 -0.272 0.094 +3OS C6 C6 C CR6 0 1.888 -1.455 0.684 +3OS C7 C7 C CR6 0 0.966 -2.209 1.389 +3OS C13 C13 C CR6 0 -5.911 -2.115 1.092 +3OS C15 C15 C CSP 0 -8.261 -3.260 1.106 +3OS C17 C17 C CR6 0 -4.493 -0.278 1.655 +3OS C22 C22 C CH2 0 6.291 -1.273 -1.024 +3OS C1 C1 C CR6 0 -0.805 -0.642 0.900 +3OS N2 N2 N NH1 0 -2.140 -0.217 1.089 +3OS C3 C3 C CR6 0 -3.381 -0.898 1.108 +3OS F8 F8 F F 0 1.324 -3.369 1.982 +3OS C9 C9 C CR6 0 -0.338 -1.809 1.522 +3OS F10 F10 F F 0 -1.167 -2.592 2.232 +3OS C11 C11 C CR16 0 -3.578 -2.131 0.478 +3OS C12 C12 C CR16 0 -4.816 -2.735 0.498 +3OS C14 C14 C CSP 0 -7.206 -2.744 1.100 +3OS C16 C16 C CR16 0 -5.733 -0.862 1.686 +3OS F18 F18 F F 0 -4.325 0.930 2.242 +3OS C19 C19 C C1 0 3.274 -1.919 0.555 +3OS N20 N20 N N20 0 4.141 -1.309 -0.162 +3OS O21 O21 O O 0 5.380 -1.980 -0.174 +3OS C23 C23 C CH2 0 7.586 -2.008 -1.148 +3OS O24 O24 O OH1 0 8.201 -2.210 0.112 +3OS C25 C25 C C 0 -0.343 1.465 -0.440 +3OS O26 O26 O O 0 -1.546 1.760 -0.387 +3OS N27 N27 N NH1 0 0.506 2.266 -1.081 +3OS O28 O28 O O2 0 0.011 3.426 -1.714 +3OS C29 C29 C CH2 0 0.359 4.609 -0.976 +3OS C30 C30 C CH2 0 -0.315 5.830 -1.503 +3OS O31 O31 O OH1 0 -0.709 6.716 -0.468 +3OS H5 H5 H H 0 2.056 0.246 -0.392 +3OS H15 H15 H H 0 -9.108 -3.674 1.111 +3OS H22 H22 H H 0 5.892 -1.163 -1.912 +3OS H22A H22A H H 0 6.453 -0.381 -0.656 +3OS HN2 HN2 H H 0 -2.218 0.631 1.272 +3OS H11 H11 H H 0 -2.848 -2.572 0.080 +3OS H12 H12 H H 0 -4.923 -3.581 0.093 +3OS H16 H16 H H 0 -6.451 -0.425 2.092 +3OS H19 H19 H H 0 3.534 -2.695 1.024 +3OS H23 H23 H H 0 8.196 -1.502 -1.724 +3OS H23A H23A H H 0 7.430 -2.878 -1.570 +3OS HO24 HO24 H H 0 8.928 -2.628 -0.000 +3OS HN27 HN27 H H 0 1.350 2.116 -1.136 +3OS H29 H29 H H 0 1.332 4.733 -1.014 +3OS H29A H29A H H 0 0.114 4.483 -0.034 +3OS H30 H30 H H 0 -1.107 5.571 -2.019 +3OS H30A H30A H H 0 0.292 6.302 -2.111 +3OS HO31 HO31 H H 0 -1.089 7.390 -0.812 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3OS C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CNO){1|F<1>,2|C<3>} +3OS C5 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|F<1>,1|N<3>} +3OS C6 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CHN){1|F<1>,2|C<3>} +3OS C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(F){1|C<3>,1|H<1>,1|N<3>} +3OS C13 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|F<1>,1|H<1>} +3OS C15 C(CC[6a])(H) +3OS C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(F){1|C<2>,1|C<3>,1|H<1>} +3OS C22 C(CHHO)(ON)(H)2 +3OS C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(NC[6a]H){1|C<3>,1|F<1>,1|H<1>} +3OS N2 N(C[6a]C[6a]2)2(H) +3OS C3 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(NC[6a]H){1|C<3>,2|H<1>} +3OS F8 F(C[6a]C[6a]2) +3OS C9 C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(F){3|C<3>} +3OS F10 F(C[6a]C[6a]2) +3OS C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|F<1>} +3OS C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +3OS C14 C(C[6a]C[6a]2)(CH) +3OS C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<3>,1|H<1>,1|N<3>} +3OS F18 F(C[6a]C[6a]2) +3OS C19 C(C[6a]C[6a]2)(NO)(H) +3OS N20 N(CC[6a]H)(OC) +3OS O21 O(CCHH)(NC) +3OS C23 C(CHHO)(OH)(H)2 +3OS O24 O(CCHH)(H) +3OS C25 C(C[6a]C[6a]2)(NHO)(O) +3OS O26 O(CC[6a]N) +3OS N27 N(CC[6a]O)(OC)(H) +3OS O28 O(CCHH)(NCH) +3OS C29 C(CHHO)(ON)(H)2 +3OS C30 C(CHHO)(OH)(H)2 +3OS O31 O(CCHH)(H) +3OS H5 H(C[6a]C[6a]2) +3OS H15 H(CC) +3OS H22 H(CCHO) +3OS H22A H(CCHO) +3OS HN2 H(NC[6a]2) +3OS H11 H(C[6a]C[6a]2) +3OS H12 H(C[6a]C[6a]2) +3OS H16 H(C[6a]C[6a]2) +3OS H19 H(CC[6a]N) +3OS H23 H(CCHO) +3OS H23A H(CCHO) +3OS HO24 H(OC) +3OS HN27 H(NCO) +3OS H29 H(CCHO) +3OS H29A H(CCHO) +3OS H30 H(CCHO) +3OS H30A H(CCHO) +3OS HO31 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3OS C4 C5 DOUBLE y 1.389 0.0100 1.389 0.0100 -3OS C5 C6 SINGLE y 1.389 0.0100 1.389 0.0100 -3OS C6 C19 SINGLE n 1.458 0.0112 1.458 0.0112 -3OS C6 C7 DOUBLE y 1.386 0.0100 1.386 0.0100 -3OS C7 F8 SINGLE n 1.344 0.0100 1.344 0.0100 -3OS C13 C12 DOUBLE y 1.394 0.0102 1.394 0.0102 -3OS C15 C14 TRIPLE n 1.177 0.0147 1.177 0.0147 -3OS C17 C3 SINGLE y 1.384 0.0119 1.384 0.0119 -3OS C22 C23 SINGLE n 1.495 0.0138 1.495 0.0138 -3OS C4 C1 SINGLE y 1.411 0.0108 1.411 0.0108 -3OS C1 C9 DOUBLE y 1.395 0.0133 1.395 0.0133 -3OS C1 N2 SINGLE n 1.392 0.0200 1.392 0.0200 -3OS N2 C3 SINGLE n 1.400 0.0200 1.400 0.0200 -3OS C3 C11 DOUBLE y 1.397 0.0100 1.397 0.0100 -3OS C7 C9 SINGLE y 1.371 0.0100 1.371 0.0100 -3OS C9 F10 SINGLE n 1.342 0.0100 1.342 0.0100 -3OS C11 C12 SINGLE y 1.377 0.0100 1.377 0.0100 -3OS C13 C14 SINGLE n 1.442 0.0134 1.442 0.0134 -3OS C13 C16 SINGLE y 1.394 0.0100 1.394 0.0100 -3OS C17 C16 DOUBLE y 1.375 0.0112 1.375 0.0112 -3OS C17 F18 SINGLE n 1.354 0.0100 1.354 0.0100 -3OS C19 N20 DOUBLE n 1.271 0.0110 1.271 0.0110 -3OS N20 O21 SINGLE n 1.406 0.0102 1.406 0.0102 -3OS C22 O21 SINGLE n 1.432 0.0100 1.432 0.0100 -3OS C23 O24 SINGLE n 1.414 0.0200 1.414 0.0200 -3OS C4 C25 SINGLE n 1.496 0.0103 1.496 0.0103 -3OS C25 N27 SINGLE n 1.327 0.0100 1.327 0.0100 -3OS C25 O26 DOUBLE n 1.238 0.0100 1.238 0.0100 -3OS N27 O28 SINGLE n 1.398 0.0102 1.398 0.0102 -3OS O28 C29 SINGLE n 1.442 0.0100 1.442 0.0100 -3OS C29 C30 SINGLE n 1.496 0.0200 1.496 0.0200 -3OS C30 O31 SINGLE n 1.414 0.0200 1.414 0.0200 -3OS C5 H5 SINGLE n 1.082 0.0130 0.946 0.0200 -3OS C15 H15 SINGLE n 1.048 0.0100 0.940 0.0200 -3OS C22 H22 SINGLE n 1.089 0.0100 0.980 0.0146 -3OS C22 H22A SINGLE n 1.089 0.0100 0.980 0.0146 -3OS N2 HN2 SINGLE n 1.016 0.0100 0.870 0.0200 -3OS C11 H11 SINGLE n 1.082 0.0130 0.942 0.0186 -3OS C12 H12 SINGLE n 1.082 0.0130 0.941 0.0168 -3OS C16 H16 SINGLE n 1.082 0.0130 0.944 0.0200 -3OS C19 H19 SINGLE n 1.082 0.0130 0.942 0.0164 -3OS C23 H23 SINGLE n 1.089 0.0100 0.980 0.0144 -3OS C23 H23A SINGLE n 1.089 0.0100 0.980 0.0144 -3OS O24 HO24 SINGLE n 0.970 0.0120 0.846 0.0200 -3OS N27 HN27 SINGLE n 1.016 0.0100 0.872 0.0200 -3OS C29 H29 SINGLE n 1.089 0.0100 0.986 0.0100 -3OS C29 H29A SINGLE n 1.089 0.0100 0.986 0.0100 -3OS C30 H30 SINGLE n 1.089 0.0100 0.980 0.0144 -3OS C30 H30A SINGLE n 1.089 0.0100 0.980 0.0144 -3OS O31 HO31 SINGLE n 0.970 0.0120 0.846 0.0200 +3OS C4 C5 DOUBLE y 1.391 0.0100 1.391 0.0100 +3OS C5 C6 SINGLE y 1.391 0.0100 1.391 0.0100 +3OS C6 C19 SINGLE n 1.462 0.0100 1.462 0.0100 +3OS C6 C7 DOUBLE y 1.386 0.0100 1.386 0.0100 +3OS C7 F8 SINGLE n 1.351 0.0100 1.351 0.0100 +3OS C13 C12 DOUBLE y 1.393 0.0121 1.393 0.0121 +3OS C15 C14 TRIPLE n 1.175 0.0200 1.175 0.0200 +3OS C17 C3 SINGLE y 1.383 0.0105 1.383 0.0105 +3OS C22 C23 SINGLE n 1.494 0.0200 1.494 0.0200 +3OS C4 C1 SINGLE y 1.414 0.0100 1.414 0.0100 +3OS C1 C9 DOUBLE y 1.395 0.0149 1.395 0.0149 +3OS C1 N2 SINGLE n 1.384 0.0200 1.384 0.0200 +3OS N2 C3 SINGLE n 1.403 0.0147 1.403 0.0147 +3OS C3 C11 DOUBLE y 1.397 0.0100 1.397 0.0100 +3OS C7 C9 SINGLE y 1.375 0.0100 1.375 0.0100 +3OS C9 F10 SINGLE n 1.343 0.0100 1.343 0.0100 +3OS C11 C12 SINGLE y 1.378 0.0104 1.378 0.0104 +3OS C13 C14 SINGLE n 1.440 0.0100 1.440 0.0100 +3OS C13 C16 SINGLE y 1.398 0.0129 1.398 0.0129 +3OS C17 C16 DOUBLE y 1.370 0.0100 1.370 0.0100 +3OS C17 F18 SINGLE n 1.353 0.0107 1.353 0.0107 +3OS C19 N20 DOUBLE n 1.276 0.0100 1.276 0.0100 +3OS N20 O21 SINGLE n 1.408 0.0107 1.408 0.0107 +3OS C22 O21 SINGLE n 1.432 0.0100 1.432 0.0100 +3OS C23 O24 SINGLE n 1.417 0.0200 1.417 0.0200 +3OS C4 C25 SINGLE n 1.496 0.0100 1.496 0.0100 +3OS C25 N27 SINGLE n 1.324 0.0100 1.324 0.0100 +3OS C25 O26 DOUBLE n 1.238 0.0100 1.238 0.0100 +3OS N27 O28 SINGLE n 1.404 0.0144 1.404 0.0144 +3OS O28 C29 SINGLE n 1.434 0.0111 1.434 0.0111 +3OS C29 C30 SINGLE n 1.488 0.0200 1.488 0.0200 +3OS C30 O31 SINGLE n 1.418 0.0127 1.418 0.0127 +3OS C5 H5 SINGLE n 1.085 0.0150 0.945 0.0200 +3OS C15 H15 SINGLE n 1.044 0.0220 0.943 0.0200 +3OS C22 H22 SINGLE n 1.092 0.0100 0.979 0.0159 +3OS C22 H22A SINGLE n 1.092 0.0100 0.979 0.0159 +3OS N2 HN2 SINGLE n 1.013 0.0120 0.870 0.0200 +3OS C11 H11 SINGLE n 1.085 0.0150 0.942 0.0189 +3OS C12 H12 SINGLE n 1.085 0.0150 0.944 0.0152 +3OS C16 H16 SINGLE n 1.085 0.0150 0.934 0.0109 +3OS C19 H19 SINGLE n 1.085 0.0150 0.943 0.0156 +3OS C23 H23 SINGLE n 1.092 0.0100 0.979 0.0126 +3OS C23 H23A SINGLE n 1.092 0.0100 0.979 0.0126 +3OS O24 HO24 SINGLE n 0.972 0.0180 0.846 0.0200 +3OS N27 HN27 SINGLE n 1.013 0.0120 0.860 0.0100 +3OS C29 H29 SINGLE n 1.092 0.0100 0.981 0.0174 +3OS C29 H29A SINGLE n 1.092 0.0100 0.981 0.0174 +3OS C30 H30 SINGLE n 1.092 0.0100 0.980 0.0132 +3OS C30 H30A SINGLE n 1.092 0.0100 0.980 0.0132 +3OS O31 HO31 SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -137,85 +192,86 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3OS C5 C4 C1 118.563 1.50 -3OS C5 C4 C25 119.801 2.89 -3OS C1 C4 C25 121.636 2.15 -3OS C4 C5 C6 120.719 1.50 -3OS C4 C5 H5 119.641 1.50 -3OS C6 C5 H5 119.641 1.50 -3OS C5 C6 C19 120.302 1.50 -3OS C5 C6 C7 117.894 1.50 -3OS C19 C6 C7 121.804 2.58 -3OS C6 C7 F8 120.452 1.50 -3OS C6 C7 C9 121.873 1.50 -3OS F8 C7 C9 117.676 1.50 -3OS C12 C13 C14 120.373 1.50 -3OS C12 C13 C16 119.401 1.50 -3OS C14 C13 C16 120.226 1.50 -3OS C14 C15 H15 178.126 3.00 -3OS C3 C17 C16 121.814 1.82 -3OS C3 C17 F18 119.408 1.50 -3OS C16 C17 F18 118.778 1.50 -3OS C23 C22 O21 111.305 2.38 -3OS C23 C22 H22 109.701 1.50 -3OS C23 C22 H22A 109.701 1.50 -3OS O21 C22 H22 109.381 1.50 -3OS O21 C22 H22A 109.381 1.50 -3OS H22 C22 H22A 107.840 1.50 -3OS C4 C1 C9 119.867 1.80 -3OS C4 C1 N2 119.919 1.50 -3OS C9 C1 N2 120.214 3.00 -3OS C1 N2 C3 126.603 2.45 -3OS C1 N2 HN2 116.699 2.39 -3OS C3 N2 HN2 116.699 2.39 -3OS C17 C3 N2 120.829 3.00 -3OS C17 C3 C11 118.604 1.59 -3OS N2 C3 C11 120.567 2.70 -3OS C1 C9 C7 121.085 1.53 -3OS C1 C9 F10 119.645 1.50 -3OS C7 C9 F10 119.270 1.50 -3OS C3 C11 C12 120.124 1.50 -3OS C3 C11 H11 119.761 1.50 -3OS C12 C11 H11 120.120 1.50 -3OS C13 C12 C11 121.408 1.50 -3OS C13 C12 H12 119.466 1.50 -3OS C11 C12 H12 119.126 1.50 -3OS C15 C14 C13 178.059 1.50 -3OS C13 C16 C17 118.643 1.50 -3OS C13 C16 H16 120.145 1.50 -3OS C17 C16 H16 121.212 1.50 -3OS C6 C19 N20 121.211 1.50 -3OS C6 C19 H19 119.086 1.50 -3OS N20 C19 H19 119.703 1.50 -3OS C19 N20 O21 111.348 1.50 -3OS N20 O21 C22 109.094 1.50 -3OS C22 C23 O24 112.772 3.00 -3OS C22 C23 H23 109.701 1.50 -3OS C22 C23 H23A 109.701 1.50 -3OS O24 C23 H23 109.012 1.50 -3OS O24 C23 H23A 109.012 1.50 -3OS H23 C23 H23A 108.093 1.50 -3OS C23 O24 HO24 109.347 1.86 -3OS C4 C25 N27 115.202 1.50 -3OS C4 C25 O26 121.266 1.50 -3OS N27 C25 O26 123.533 1.50 -3OS C25 N27 O28 116.483 2.10 -3OS C25 N27 HN27 124.298 3.00 -3OS O28 N27 HN27 119.219 3.00 -3OS N27 O28 C29 110.591 2.29 -3OS O28 C29 C30 113.096 1.64 -3OS O28 C29 H29 109.064 1.50 -3OS O28 C29 H29A 109.064 1.50 -3OS C30 C29 H29 109.701 1.50 -3OS C30 C29 H29A 109.701 1.50 -3OS H29 C29 H29A 107.840 1.50 -3OS C29 C30 O31 112.772 3.00 -3OS C29 C30 H30 109.701 1.50 -3OS C29 C30 H30A 109.701 1.50 -3OS O31 C30 H30 109.012 1.50 -3OS O31 C30 H30A 109.012 1.50 -3OS H30 C30 H30A 108.093 1.50 -3OS C30 O31 HO31 109.347 1.86 +3OS C5 C4 C1 118.669 2.03 +3OS C5 C4 C25 119.778 3.00 +3OS C1 C4 C25 121.553 3.00 +3OS C4 C5 C6 120.746 1.62 +3OS C4 C5 H5 119.143 1.54 +3OS C6 C5 H5 120.111 1.50 +3OS C5 C6 C19 120.376 2.23 +3OS C5 C6 C7 117.790 1.50 +3OS C19 C6 C7 121.840 3.00 +3OS C6 C7 F8 120.463 1.50 +3OS C6 C7 C9 121.803 1.50 +3OS F8 C7 C9 117.734 1.50 +3OS C12 C13 C14 120.970 1.50 +3OS C12 C13 C16 118.870 1.94 +3OS C14 C13 C16 120.159 1.50 +3OS C14 C15 H15 180.000 3.00 +3OS C3 C17 C16 122.029 2.86 +3OS C3 C17 F18 118.595 1.50 +3OS C16 C17 F18 119.376 1.50 +3OS C23 C22 O21 111.389 3.00 +3OS C23 C22 H22 109.663 1.50 +3OS C23 C22 H22A 109.663 1.50 +3OS O21 C22 H22 109.386 1.50 +3OS O21 C22 H22A 109.386 1.50 +3OS H22 C22 H22A 107.814 1.50 +3OS C4 C1 C9 119.768 3.00 +3OS C4 C1 N2 120.225 1.50 +3OS C9 C1 N2 120.007 3.00 +3OS C1 N2 C3 126.535 3.00 +3OS C1 N2 HN2 116.733 3.00 +3OS C3 N2 HN2 116.733 3.00 +3OS C17 C3 N2 120.597 3.00 +3OS C17 C3 C11 118.582 2.52 +3OS N2 C3 C11 120.821 3.00 +3OS C1 C9 C7 121.224 1.50 +3OS C1 C9 F10 119.526 1.93 +3OS C7 C9 F10 119.250 1.50 +3OS C3 C11 C12 120.254 1.50 +3OS C3 C11 H11 119.705 1.50 +3OS C12 C11 H11 120.040 1.50 +3OS C13 C12 C11 121.333 1.50 +3OS C13 C12 H12 119.500 1.50 +3OS C11 C12 H12 119.167 1.50 +3OS C15 C14 C13 180.000 3.00 +3OS C13 C16 C17 118.938 1.50 +3OS C13 C16 H16 120.573 1.50 +3OS C17 C16 H16 120.481 1.50 +3OS C6 C19 N20 121.295 2.03 +3OS C6 C19 H19 119.046 1.50 +3OS N20 C19 H19 119.659 1.50 +3OS C19 N20 O21 111.175 1.50 +3OS N20 O21 C22 109.004 1.50 +3OS C22 C23 O24 112.302 3.00 +3OS C22 C23 H23 109.663 1.50 +3OS C22 C23 H23A 109.663 1.50 +3OS O24 C23 H23 109.097 1.50 +3OS O24 C23 H23A 109.097 1.50 +3OS H23 C23 H23A 108.164 2.89 +3OS C23 O24 HO24 109.026 3.00 +3OS C4 C25 N27 115.768 2.16 +3OS C4 C25 O26 120.684 1.80 +3OS N27 C25 O26 123.548 1.86 +3OS C25 N27 O28 118.703 1.50 +3OS C25 N27 HN27 122.313 1.50 +3OS O28 N27 HN27 118.984 3.00 +3OS N27 O28 C29 110.147 1.50 +3OS O28 C29 C30 113.334 2.60 +3OS O28 C29 H29 109.241 1.50 +3OS O28 C29 H29A 109.241 1.50 +3OS C30 C29 H29 109.663 1.50 +3OS C30 C29 H29A 109.663 1.50 +3OS H29 C29 H29A 107.814 1.50 +3OS C29 C30 O31 112.302 3.00 +3OS C29 C30 H30 109.663 1.50 +3OS C29 C30 H30A 109.663 1.50 +3OS O31 C30 H30 109.097 1.50 +3OS O31 C30 H30A 109.097 1.50 +3OS H30 C30 H30A 108.164 2.89 +3OS C30 O31 HO31 109.026 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -226,97 +282,116 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3OS const_23 C25 C4 C5 C6 180.000 10.0 2 -3OS sp2_sp2_16 N27 C25 C4 C5 180.000 5.0 2 -3OS const_44 N2 C1 C4 C25 0.000 10.0 2 -3OS const_10 C12 C11 C3 N2 180.000 10.0 2 -3OS const_sp2_sp2_5 C3 C11 C12 C13 0.000 5.0 2 -3OS sp2_sp2_13 C6 C19 N20 O21 180.000 5.0 2 -3OS const_26 C4 C5 C6 C19 180.000 10.0 2 -3OS sp2_sp2_15 C19 N20 O21 C22 180.000 5.0 2 -3OS sp3_sp3_13 C22 C23 O24 HO24 180.000 10.0 3 -3OS sp2_sp2_22 O26 C25 N27 O28 0.000 5.0 2 -3OS sp3_sp3_16 C30 C29 O28 N27 180.000 10.0 3 -3OS sp3_sp3_19 O28 C29 C30 O31 180.000 10.0 3 -3OS sp3_sp3_28 C29 C30 O31 HO31 180.000 10.0 3 -3OS sp2_sp2_1 N20 C19 C6 C5 180.000 5.0 2 -3OS const_32 C19 C6 C7 F8 0.000 10.0 2 -3OS const_36 F8 C7 C9 F10 0.000 10.0 2 -3OS const_sp2_sp2_2 C11 C12 C13 C14 180.000 5.0 2 -3OS other_tor_2 C15 C14 C13 C12 90.000 10.0 1 -3OS const_47 C14 C13 C16 C17 180.000 10.0 2 -3OS other_tor_1 C13 C14 C15 H15 180.000 10.0 1 -3OS const_16 F18 C17 C3 N2 0.000 10.0 2 -3OS const_18 C13 C16 C17 F18 180.000 10.0 2 -3OS sp3_sp3_10 C23 C22 O21 N20 180.000 10.0 3 -3OS sp3_sp3_1 O21 C22 C23 O24 180.000 10.0 3 -3OS const_40 N2 C1 C9 F10 0.000 10.0 2 -3OS sp2_sp2_5 C4 C1 N2 C3 180.000 5.0 2 -3OS sp2_sp2_9 C17 C3 N2 C1 180.000 5.0 2 +3OS const_0 C25 C4 C5 C6 180.000 0.0 1 +3OS sp2_sp2_1 N27 C25 C4 C5 180.000 5.0 2 +3OS const_1 N2 C1 C4 C25 0.000 0.0 1 +3OS const_2 C12 C11 C3 N2 180.000 0.0 1 +3OS const_3 C3 C11 C12 C13 0.000 0.0 1 +3OS sp2_sp2_2 C6 C19 N20 O21 180.000 5.0 2 +3OS const_4 C4 C5 C6 C19 180.000 0.0 1 +3OS sp2_sp2_3 C19 N20 O21 C22 180.000 5.0 2 +3OS sp3_sp3_1 C22 C23 O24 HO24 180.000 10.0 3 +3OS sp2_sp2_4 O26 C25 N27 O28 0.000 5.0 2 +3OS sp3_sp3_2 C30 C29 O28 N27 180.000 10.0 3 +3OS sp3_sp3_3 O28 C29 C30 O31 180.000 10.0 3 +3OS sp3_sp3_4 C29 C30 O31 HO31 180.000 10.0 3 +3OS sp2_sp2_5 N20 C19 C6 C5 180.000 5.0 2 +3OS const_5 C19 C6 C7 F8 0.000 0.0 1 +3OS const_6 F8 C7 C9 F10 0.000 0.0 1 +3OS const_7 C11 C12 C13 C14 180.000 0.0 1 +3OS const_8 C14 C13 C16 C17 180.000 0.0 1 +3OS const_9 F18 C17 C3 N2 0.000 0.0 1 +3OS const_10 C13 C16 C17 F18 180.000 0.0 1 +3OS sp2_sp3_1 C23 C22 O21 N20 180.000 20.0 3 +3OS sp3_sp3_5 O21 C22 C23 O24 180.000 10.0 3 +3OS const_11 N2 C1 C9 F10 0.000 0.0 1 +3OS sp2_sp2_6 C4 C1 N2 C3 180.000 5.0 2 +3OS sp2_sp2_7 C17 C3 N2 C1 180.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3OS plan-1 C1 0.020 -3OS plan-1 C19 0.020 -3OS plan-1 C25 0.020 -3OS plan-1 C4 0.020 -3OS plan-1 C5 0.020 -3OS plan-1 C6 0.020 -3OS plan-1 C7 0.020 -3OS plan-1 C9 0.020 -3OS plan-1 F10 0.020 -3OS plan-1 F8 0.020 -3OS plan-1 H5 0.020 -3OS plan-1 N2 0.020 -3OS plan-2 C11 0.020 -3OS plan-2 C12 0.020 -3OS plan-2 C13 0.020 -3OS plan-2 C14 0.020 -3OS plan-2 C16 0.020 -3OS plan-2 C17 0.020 -3OS plan-2 C3 0.020 -3OS plan-2 F18 0.020 -3OS plan-2 H11 0.020 -3OS plan-2 H12 0.020 -3OS plan-2 H16 0.020 -3OS plan-2 N2 0.020 -3OS plan-3 C1 0.020 -3OS plan-3 C3 0.020 -3OS plan-3 HN2 0.020 -3OS plan-3 N2 0.020 -3OS plan-4 C19 0.020 -3OS plan-4 C6 0.020 -3OS plan-4 H19 0.020 -3OS plan-4 N20 0.020 -3OS plan-5 C25 0.020 -3OS plan-5 C4 0.020 -3OS plan-5 N27 0.020 -3OS plan-5 O26 0.020 -3OS plan-6 C25 0.020 -3OS plan-6 HN27 0.020 -3OS plan-6 N27 0.020 -3OS plan-6 O28 0.020 +3OS plan-1 C1 0.020 +3OS plan-1 C19 0.020 +3OS plan-1 C25 0.020 +3OS plan-1 C4 0.020 +3OS plan-1 C5 0.020 +3OS plan-1 C6 0.020 +3OS plan-1 C7 0.020 +3OS plan-1 C9 0.020 +3OS plan-1 F10 0.020 +3OS plan-1 F8 0.020 +3OS plan-1 H5 0.020 +3OS plan-1 N2 0.020 +3OS plan-2 C11 0.020 +3OS plan-2 C12 0.020 +3OS plan-2 C13 0.020 +3OS plan-2 C14 0.020 +3OS plan-2 C16 0.020 +3OS plan-2 C17 0.020 +3OS plan-2 C3 0.020 +3OS plan-2 F18 0.020 +3OS plan-2 H11 0.020 +3OS plan-2 H12 0.020 +3OS plan-2 H16 0.020 +3OS plan-2 N2 0.020 +3OS plan-3 C1 0.020 +3OS plan-3 C3 0.020 +3OS plan-3 HN2 0.020 +3OS plan-3 N2 0.020 +3OS plan-4 C19 0.020 +3OS plan-4 C6 0.020 +3OS plan-4 H19 0.020 +3OS plan-4 N20 0.020 +3OS plan-5 C25 0.020 +3OS plan-5 C4 0.020 +3OS plan-5 N27 0.020 +3OS plan-5 O26 0.020 +3OS plan-6 C25 0.020 +3OS plan-6 HN27 0.020 +3OS plan-6 N27 0.020 +3OS plan-6 O28 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3OS ring-1 C4 YES +3OS ring-1 C5 YES +3OS ring-1 C6 YES +3OS ring-1 C7 YES +3OS ring-1 C1 YES +3OS ring-1 C9 YES +3OS ring-2 C13 YES +3OS ring-2 C17 YES +3OS ring-2 C3 YES +3OS ring-2 C11 YES +3OS ring-2 C12 YES +3OS ring-2 C16 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3OS SMILES ACDLabs 12.01 O=C(NOCCO)c1c(c(F)c(F)c(\C=N\OCCO)c1)Nc2ccc(C#C)cc2F -3OS SMILES_CANONICAL CACTVS 3.370 OCCONC(=O)c1cc(\C=N\OCCO)c(F)c(F)c1Nc2ccc(cc2F)C#C -3OS SMILES CACTVS 3.370 OCCONC(=O)c1cc(C=NOCCO)c(F)c(F)c1Nc2ccc(cc2F)C#C -3OS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 C#Cc1ccc(c(c1)F)Nc2c(cc(c(c2F)F)C=NOCCO)C(=O)NOCCO -3OS SMILES "OpenEye OEToolkits" 1.7.0 C#Cc1ccc(c(c1)F)Nc2c(cc(c(c2F)F)C=NOCCO)C(=O)NOCCO -3OS InChI InChI 1.03 InChI=1S/C20H18F3N3O5/c1-2-12-3-4-16(15(21)9-12)25-19-14(20(29)26-31-8-6-28)10-13(17(22)18(19)23)11-24-30-7-5-27/h1,3-4,9-11,25,27-28H,5-8H2,(H,26,29)/b24-11+ -3OS InChIKey InChI 1.03 NLXYHBBGDADWQY-BHGWPJFGSA-N +3OS SMILES ACDLabs 12.01 "O=C(NOCCO)c1c(c(F)c(F)c(\C=N\OCCO)c1)Nc2ccc(C#C)cc2F" +3OS SMILES_CANONICAL CACTVS 3.370 "OCCONC(=O)c1cc(\C=N\OCCO)c(F)c(F)c1Nc2ccc(cc2F)C#C" +3OS SMILES CACTVS 3.370 "OCCONC(=O)c1cc(C=NOCCO)c(F)c(F)c1Nc2ccc(cc2F)C#C" +3OS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C#Cc1ccc(c(c1)F)Nc2c(cc(c(c2F)F)C=NOCCO)C(=O)NOCCO" +3OS SMILES "OpenEye OEToolkits" 1.7.0 "C#Cc1ccc(c(c1)F)Nc2c(cc(c(c2F)F)C=NOCCO)C(=O)NOCCO" +3OS InChI InChI 1.03 "InChI=1S/C20H18F3N3O5/c1-2-12-3-4-16(15(21)9-12)25-19-14(20(29)26-31-8-6-28)10-13(17(22)18(19)23)11-24-30-7-5-27/h1,3-4,9-11,25,27-28H,5-8H2,(H,26,29)/b24-11+" +3OS InChIKey InChI 1.03 NLXYHBBGDADWQY-BHGWPJFGSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3OS acedrg 243 "dictionary generator" -3OS acedrg_database 11 "data source" -3OS rdkit 2017.03.2 "Chemoinformatics tool" -3OS refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3OS acedrg 326 "dictionary generator" +3OS acedrg_database 12 "data source" +3OS rdkit 2023.03.3 "Chemoinformatics tool" +3OS servalcat 0.4.120 'optimization tool' diff --git a/3/3P3.cif b/3/3P3.cif index 9609c982a..d89d60492 100644 --- a/3/3P3.cif +++ b/3/3P3.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,120 +7,172 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3P3 3P3 N-[(1S,2R)-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-(4-phenylbuta-1,3-diyn-1-yl)benzamide NON-POLYMER 45 27 . -# +3P3 3P3 "N-[(1S,2R)-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-(4-phenylbuta-1,3-diyn-1-yl)benzamide" NON-POLYMER 45 27 . + data_comp_3P3 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3P3 O01 O O 0 -17.814 15.626 -18.197 -3P3 C02 C C 0 -17.437 15.413 -19.348 -3P3 N03 N NH1 0 -18.196 15.589 -20.415 -3P3 O04 O OH1 0 -19.496 16.061 -20.282 -3P3 C05 C CH1 0 -16.014 14.910 -19.628 -3P3 N06 N NH1 0 -15.098 15.359 -18.583 -3P3 C07 C C 0 -13.852 15.799 -18.828 -3P3 O08 O O 0 -13.354 15.819 -19.954 -3P3 C09 C CR6 0 -13.058 16.289 -17.648 -3P3 C10 C CR16 0 -13.587 17.218 -16.761 -3P3 C11 C CR16 0 -12.843 17.663 -15.677 -3P3 C12 C CR6 0 -11.543 17.192 -15.463 -3P3 C13 C CR16 0 -11.017 16.262 -16.366 -3P3 C14 C CR16 0 -11.767 15.820 -17.443 -3P3 C15 C CSP 0 -10.768 17.653 -14.344 -3P3 C16 C CSP 0 -10.083 18.088 -13.456 -3P3 C17 C CSP 0 -9.370 18.653 -12.426 -3P3 C18 C CSP 0 -8.697 19.170 -11.574 -3P3 C19 C CR6 0 -7.913 19.727 -10.506 -3P3 C20 C CR16 0 -8.531 20.276 -9.380 -3P3 C21 C CR16 0 -7.768 20.812 -8.353 -3P3 C22 C CR16 0 -6.390 20.809 -8.435 -3P3 C23 C CR16 0 -5.766 20.270 -9.543 -3P3 C24 C CR16 0 -6.517 19.731 -10.576 -3P3 C25 C CH1 0 -15.960 13.377 -19.781 -3P3 C26 C CH3 0 -16.550 12.640 -18.596 -3P3 O27 O OH1 0 -16.659 13.008 -20.970 -3P3 HN03 H H 0 -17.918 15.413 -21.227 -3P3 HO04 H H 0 -19.467 16.928 -20.268 -3P3 H05 H H 0 -15.726 15.307 -20.489 -3P3 HN06 H H 0 -15.379 15.321 -17.757 -3P3 H10 H H 0 -14.460 17.543 -16.890 -3P3 H11 H H 0 -13.216 18.290 -15.082 -3P3 H13 H H 0 -10.145 15.932 -16.240 -3P3 H14 H H 0 -11.397 15.194 -18.040 -3P3 H20 H H 0 -9.470 20.282 -9.317 -3P3 H21 H H 0 -8.194 21.181 -7.596 -3P3 H22 H H 0 -5.875 21.175 -7.734 -3P3 H23 H H 0 -4.823 20.268 -9.598 -3P3 H24 H H 0 -6.085 19.365 -11.327 -3P3 H25 H H 0 -15.013 13.115 -19.876 -3P3 H26 H H 0 -16.147 11.755 -18.531 -3P3 H26A H H 0 -17.512 12.549 -18.714 -3P3 H26B H H 0 -16.371 13.136 -17.777 -3P3 HO27 H H 0 -16.494 12.197 -21.157 +3P3 O01 O01 O O 0 -17.930 15.678 -18.326 +3P3 C02 C02 C C 0 -17.488 15.502 -19.470 +3P3 N03 N03 N NH1 0 -18.179 15.771 -20.566 +3P3 O04 O04 O OH1 0 -19.464 16.289 -20.460 +3P3 C05 C05 C CH1 0 -16.070 14.946 -19.678 +3P3 N06 N06 N NH1 0 -15.170 15.397 -18.619 +3P3 C07 C07 C C 0 -13.851 15.680 -18.754 +3P3 O08 O08 O O 0 -13.264 15.496 -19.828 +3P3 C09 C09 C CR6 0 -13.106 16.277 -17.575 +3P3 C10 C10 C CR16 0 -13.709 16.769 -16.421 +3P3 C11 C11 C CR16 0 -12.960 17.290 -15.388 +3P3 C12 C12 C CR6 0 -11.572 17.322 -15.461 +3P3 C13 C13 C CR16 0 -10.962 16.819 -16.604 +3P3 C14 C14 C CR16 0 -11.717 16.302 -17.639 +3P3 C15 C15 C CSP 0 -10.790 17.858 -14.383 +3P3 C16 C16 C CSP 0 -10.134 18.300 -13.478 +3P3 C17 C17 C CSP 0 -9.379 18.801 -12.444 +3P3 C18 C18 C CSP 0 -8.713 19.236 -11.543 +3P3 C19 C19 C CR6 0 -7.906 19.752 -10.473 +3P3 C20 C20 C CR16 0 -8.493 20.413 -9.398 +3P3 C21 C21 C CR16 0 -7.708 20.908 -8.372 +3P3 C22 C22 C CR16 0 -6.342 20.751 -8.405 +3P3 C23 C23 C CR16 0 -5.751 20.100 -9.462 +3P3 C24 C24 C CR16 0 -6.523 19.600 -10.495 +3P3 C25 C25 C CH1 0 -16.073 13.409 -19.860 +3P3 C26 C26 C CH3 0 -16.476 12.589 -18.650 +3P3 O27 O27 O OH1 0 -16.912 13.095 -20.973 +3P3 HN03 HN03 H H 0 -17.885 15.640 -21.387 +3P3 HO04 HO04 H H 0 -20.036 15.641 -20.569 +3P3 H05 H05 H H 0 -15.741 15.334 -20.529 +3P3 HN06 HN06 H H 0 -15.545 15.435 -17.834 +3P3 H10 H10 H H 0 -14.646 16.770 -16.344 +3P3 H11 H11 H H 0 -13.394 17.626 -14.622 +3P3 H13 H13 H H 0 -10.022 16.831 -16.674 +3P3 H14 H14 H H 0 -11.276 15.969 -18.400 +3P3 H20 H20 H H 0 -9.429 20.525 -9.368 +3P3 H21 H21 H H 0 -8.114 21.355 -7.645 +3P3 H22 H22 H H 0 -5.811 21.090 -7.703 +3P3 H23 H23 H H 0 -4.812 19.993 -9.483 +3P3 H24 H24 H H 0 -6.110 19.155 -11.216 +3P3 H25 H25 H H 0 -15.144 13.163 -20.088 +3P3 H26 H26 H H 0 -16.421 11.644 -18.868 +3P3 H26A H26A H H 0 -17.388 12.808 -18.395 +3P3 H26B H26B H H 0 -15.877 12.784 -17.909 +3P3 HO27 HO27 H H 0 -16.795 12.279 -21.243 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3P3 O01 O(CCN) +3P3 C02 C(CCHN)(NHO)(O) +3P3 N03 N(CCO)(OH)(H) +3P3 O04 O(NCH)(H) +3P3 C05 C(CCHO)(CNO)(NCH)(H) +3P3 N06 N(CC[6a]O)(CCCH)(H) +3P3 C07 C(C[6a]C[6a]2)(NCH)(O) +3P3 O08 O(CC[6a]N) +3P3 C09 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +3P3 C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +3P3 C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +3P3 C12 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +3P3 C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +3P3 C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +3P3 C15 C(C[6a]C[6a]2)(CC) +3P3 C16 C(CC[6a])(CC) +3P3 C17 C(CC[6a])(CC) +3P3 C18 C(C[6a]C[6a]2)(CC) +3P3 C19 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +3P3 C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +3P3 C21 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +3P3 C22 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +3P3 C23 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +3P3 C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +3P3 C25 C(CCHN)(CH3)(OH)(H) +3P3 C26 C(CCHO)(H)3 +3P3 O27 O(CCCH)(H) +3P3 HN03 H(NCO) +3P3 HO04 H(ON) +3P3 H05 H(CCCN) +3P3 HN06 H(NCC) +3P3 H10 H(C[6a]C[6a]2) +3P3 H11 H(C[6a]C[6a]2) +3P3 H13 H(C[6a]C[6a]2) +3P3 H14 H(C[6a]C[6a]2) +3P3 H20 H(C[6a]C[6a]2) +3P3 H21 H(C[6a]C[6a]2) +3P3 H22 H(C[6a]C[6a]2) +3P3 H23 H(C[6a]C[6a]2) +3P3 H24 H(C[6a]C[6a]2) +3P3 H25 H(CCCO) +3P3 H26 H(CCHH) +3P3 H26A H(CCHH) +3P3 H26B H(CCHH) +3P3 HO27 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3P3 O01 C02 DOUBLE n 1.229 0.0102 1.229 0.0102 -3P3 C02 N03 SINGLE n 1.318 0.0100 1.318 0.0100 -3P3 C02 C05 SINGLE n 1.532 0.0100 1.532 0.0100 -3P3 N03 O04 SINGLE n 1.389 0.0110 1.389 0.0110 -3P3 C05 N06 SINGLE n 1.456 0.0100 1.456 0.0100 -3P3 C05 C25 SINGLE n 1.539 0.0100 1.539 0.0100 -3P3 N06 C07 SINGLE n 1.337 0.0101 1.337 0.0101 -3P3 C07 O08 DOUBLE n 1.230 0.0114 1.230 0.0114 -3P3 C07 C09 SINGLE n 1.502 0.0100 1.502 0.0100 -3P3 C09 C10 DOUBLE y 1.385 0.0100 1.385 0.0100 -3P3 C09 C14 SINGLE y 1.385 0.0100 1.385 0.0100 -3P3 C10 C11 SINGLE y 1.383 0.0120 1.383 0.0120 -3P3 C11 C12 DOUBLE y 1.396 0.0100 1.396 0.0100 -3P3 C12 C13 SINGLE y 1.396 0.0100 1.396 0.0100 -3P3 C12 C15 SINGLE n 1.437 0.0100 1.437 0.0100 -3P3 C13 C14 DOUBLE y 1.381 0.0100 1.381 0.0100 -3P3 C15 C16 TRIPLE n 1.202 0.0100 1.202 0.0100 -3P3 C16 C17 SINGLE n 1.372 0.0100 1.372 0.0100 -3P3 C17 C18 TRIPLE n 1.202 0.0100 1.202 0.0100 -3P3 C18 C19 SINGLE n 1.437 0.0100 1.437 0.0100 -3P3 C19 C20 DOUBLE y 1.393 0.0111 1.393 0.0111 -3P3 C19 C24 SINGLE y 1.393 0.0111 1.393 0.0111 -3P3 C20 C21 SINGLE y 1.383 0.0100 1.383 0.0100 -3P3 C21 C22 DOUBLE y 1.376 0.0124 1.376 0.0124 -3P3 C22 C23 SINGLE y 1.376 0.0135 1.376 0.0135 -3P3 C23 C24 DOUBLE y 1.383 0.0100 1.383 0.0100 -3P3 C25 C26 SINGLE n 1.513 0.0100 1.513 0.0100 -3P3 C25 O27 SINGLE n 1.428 0.0100 1.428 0.0100 -3P3 N03 HN03 SINGLE n 1.016 0.0100 0.875 0.0200 -3P3 O04 HO04 SINGLE n 0.970 0.0120 0.867 0.0200 -3P3 C05 H05 SINGLE n 1.089 0.0100 0.991 0.0200 -3P3 N06 HN06 SINGLE n 1.016 0.0100 0.872 0.0200 -3P3 C10 H10 SINGLE n 1.082 0.0130 0.941 0.0168 -3P3 C11 H11 SINGLE n 1.082 0.0130 0.941 0.0168 -3P3 C13 H13 SINGLE n 1.082 0.0130 0.941 0.0168 -3P3 C14 H14 SINGLE n 1.082 0.0130 0.941 0.0168 -3P3 C20 H20 SINGLE n 1.082 0.0130 0.941 0.0168 -3P3 C21 H21 SINGLE n 1.082 0.0130 0.944 0.0150 -3P3 C22 H22 SINGLE n 1.082 0.0130 0.944 0.0161 -3P3 C23 H23 SINGLE n 1.082 0.0130 0.944 0.0150 -3P3 C24 H24 SINGLE n 1.082 0.0130 0.941 0.0168 -3P3 C25 H25 SINGLE n 1.089 0.0100 0.987 0.0200 -3P3 C26 H26 SINGLE n 1.089 0.0100 0.974 0.0145 -3P3 C26 H26A SINGLE n 1.089 0.0100 0.974 0.0145 -3P3 C26 H26B SINGLE n 1.089 0.0100 0.974 0.0145 -3P3 O27 HO27 SINGLE n 0.970 0.0120 0.848 0.0200 +3P3 O01 C02 DOUBLE n 1.235 0.0159 1.235 0.0159 +3P3 C02 N03 SINGLE n 1.318 0.0100 1.318 0.0100 +3P3 C02 C05 SINGLE n 1.528 0.0111 1.528 0.0111 +3P3 N03 O04 SINGLE n 1.389 0.0140 1.389 0.0140 +3P3 C05 N06 SINGLE n 1.454 0.0100 1.454 0.0100 +3P3 C05 C25 SINGLE n 1.540 0.0100 1.540 0.0100 +3P3 N06 C07 SINGLE n 1.336 0.0139 1.336 0.0139 +3P3 C07 O08 DOUBLE n 1.230 0.0143 1.230 0.0143 +3P3 C07 C09 SINGLE n 1.501 0.0108 1.501 0.0108 +3P3 C09 C10 DOUBLE y 1.386 0.0100 1.386 0.0100 +3P3 C09 C14 SINGLE y 1.386 0.0100 1.386 0.0100 +3P3 C10 C11 SINGLE y 1.378 0.0100 1.378 0.0100 +3P3 C11 C12 DOUBLE y 1.393 0.0121 1.393 0.0121 +3P3 C12 C13 SINGLE y 1.393 0.0121 1.393 0.0121 +3P3 C12 C15 SINGLE n 1.436 0.0100 1.436 0.0100 +3P3 C13 C14 DOUBLE y 1.381 0.0100 1.381 0.0100 +3P3 C15 C16 TRIPLE n 1.202 0.0177 1.202 0.0177 +3P3 C16 C17 SINGLE n 1.375 0.0107 1.375 0.0107 +3P3 C17 C18 TRIPLE n 1.202 0.0177 1.202 0.0177 +3P3 C18 C19 SINGLE n 1.436 0.0100 1.436 0.0100 +3P3 C19 C20 DOUBLE y 1.392 0.0124 1.392 0.0124 +3P3 C19 C24 SINGLE y 1.392 0.0124 1.392 0.0124 +3P3 C20 C21 SINGLE y 1.383 0.0124 1.383 0.0124 +3P3 C21 C22 DOUBLE y 1.376 0.0151 1.376 0.0151 +3P3 C22 C23 SINGLE y 1.375 0.0170 1.375 0.0170 +3P3 C23 C24 DOUBLE y 1.383 0.0124 1.383 0.0124 +3P3 C25 C26 SINGLE n 1.508 0.0116 1.508 0.0116 +3P3 C25 O27 SINGLE n 1.426 0.0100 1.426 0.0100 +3P3 N03 HN03 SINGLE n 1.013 0.0120 0.878 0.0200 +3P3 O04 HO04 SINGLE n 0.972 0.0180 0.871 0.0200 +3P3 C05 H05 SINGLE n 1.092 0.0100 0.991 0.0200 +3P3 N06 HN06 SINGLE n 1.013 0.0120 0.876 0.0200 +3P3 C10 H10 SINGLE n 1.085 0.0150 0.942 0.0169 +3P3 C11 H11 SINGLE n 1.085 0.0150 0.943 0.0163 +3P3 C13 H13 SINGLE n 1.085 0.0150 0.943 0.0163 +3P3 C14 H14 SINGLE n 1.085 0.0150 0.942 0.0169 +3P3 C20 H20 SINGLE n 1.085 0.0150 0.943 0.0163 +3P3 C21 H21 SINGLE n 1.085 0.0150 0.945 0.0183 +3P3 C22 H22 SINGLE n 1.085 0.0150 0.944 0.0170 +3P3 C23 H23 SINGLE n 1.085 0.0150 0.945 0.0183 +3P3 C24 H24 SINGLE n 1.085 0.0150 0.943 0.0163 +3P3 C25 H25 SINGLE n 1.092 0.0100 0.988 0.0200 +3P3 C26 H26 SINGLE n 1.092 0.0100 0.972 0.0156 +3P3 C26 H26A SINGLE n 1.092 0.0100 0.972 0.0156 +3P3 C26 H26B SINGLE n 1.092 0.0100 0.972 0.0156 +3P3 O27 HO27 SINGLE n 0.972 0.0180 0.864 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -129,78 +180,79 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3P3 O01 C02 N03 123.949 1.50 -3P3 O01 C02 C05 120.878 1.50 -3P3 N03 C02 C05 115.173 1.50 -3P3 C02 N03 O04 120.051 1.50 -3P3 C02 N03 HN03 122.120 2.48 -3P3 O04 N03 HN03 117.829 2.59 -3P3 N03 O04 HO04 108.051 2.18 -3P3 C02 C05 N06 110.342 2.62 -3P3 C02 C05 C25 111.511 2.91 -3P3 C02 C05 H05 108.061 1.50 -3P3 N06 C05 C25 111.308 2.28 -3P3 N06 C05 H05 108.209 1.50 -3P3 C25 C05 H05 108.179 1.50 -3P3 C05 N06 C07 121.852 1.50 -3P3 C05 N06 HN06 118.788 1.91 -3P3 C07 N06 HN06 119.360 1.94 -3P3 N06 C07 O08 122.394 1.50 -3P3 N06 C07 C09 116.740 1.50 -3P3 O08 C07 C09 120.865 1.50 -3P3 C07 C09 C10 120.519 2.80 -3P3 C07 C09 C14 120.519 2.80 -3P3 C10 C09 C14 118.961 1.50 -3P3 C09 C10 C11 120.531 1.50 -3P3 C09 C10 H10 119.831 1.50 -3P3 C11 C10 H10 119.637 1.50 -3P3 C10 C11 C12 120.739 1.50 -3P3 C10 C11 H11 119.576 1.50 -3P3 C12 C11 H11 119.678 1.50 -3P3 C11 C12 C13 118.511 1.50 -3P3 C11 C12 C15 120.744 1.50 -3P3 C13 C12 C15 120.744 1.50 -3P3 C12 C13 C14 120.739 1.50 -3P3 C12 C13 H13 119.678 1.50 -3P3 C14 C13 H13 119.576 1.50 -3P3 C09 C14 C13 120.531 1.50 -3P3 C09 C14 H14 119.831 1.50 -3P3 C13 C14 H14 119.637 1.50 -3P3 C12 C15 C16 176.997 1.60 -3P3 C15 C16 C17 178.912 1.50 -3P3 C16 C17 C18 178.912 1.50 -3P3 C17 C18 C19 176.997 1.60 -3P3 C18 C19 C20 120.667 1.50 -3P3 C18 C19 C24 120.667 1.50 -3P3 C20 C19 C24 118.666 1.50 -3P3 C19 C20 C21 120.307 1.50 -3P3 C19 C20 H20 119.875 1.50 -3P3 C21 C20 H20 119.818 1.50 -3P3 C20 C21 C22 120.334 1.50 -3P3 C20 C21 H21 119.787 1.50 -3P3 C22 C21 H21 119.878 1.50 -3P3 C21 C22 C23 120.052 1.50 -3P3 C21 C22 H22 119.974 1.50 -3P3 C23 C22 H22 119.974 1.50 -3P3 C22 C23 C24 120.334 1.50 -3P3 C22 C23 H23 119.878 1.50 -3P3 C24 C23 H23 119.787 1.50 -3P3 C19 C24 C23 120.307 1.50 -3P3 C19 C24 H24 119.875 1.50 -3P3 C23 C24 H24 119.818 1.50 -3P3 C05 C25 C26 112.076 1.65 -3P3 C05 C25 O27 108.919 1.50 -3P3 C05 C25 H25 108.267 2.06 -3P3 C26 C25 O27 109.779 2.11 -3P3 C26 C25 H25 108.799 1.50 -3P3 O27 C25 H25 108.878 1.50 -3P3 C25 C26 H26 109.564 1.50 -3P3 C25 C26 H26A 109.564 1.50 -3P3 C25 C26 H26B 109.564 1.50 -3P3 H26 C26 H26A 109.425 1.50 -3P3 H26 C26 H26B 109.425 1.50 -3P3 H26A C26 H26B 109.425 1.50 -3P3 C25 O27 HO27 109.608 2.55 +3P3 O01 C02 N03 123.728 1.50 +3P3 O01 C02 C05 121.040 1.91 +3P3 N03 C02 C05 115.232 1.50 +3P3 C02 N03 O04 119.607 1.50 +3P3 C02 N03 HN03 122.445 3.00 +3P3 O04 N03 HN03 117.948 3.00 +3P3 N03 O04 HO04 108.689 1.73 +3P3 C02 C05 N06 110.703 3.00 +3P3 C02 C05 C25 111.013 1.50 +3P3 C02 C05 H05 108.054 1.98 +3P3 N06 C05 C25 113.358 1.50 +3P3 N06 C05 H05 108.164 1.50 +3P3 C25 C05 H05 107.919 1.50 +3P3 C05 N06 C07 121.773 3.00 +3P3 C05 N06 HN06 118.823 3.00 +3P3 C07 N06 HN06 119.404 3.00 +3P3 N06 C07 O08 122.301 1.57 +3P3 N06 C07 C09 116.715 1.52 +3P3 O08 C07 C09 120.984 1.50 +3P3 C07 C09 C10 120.492 3.00 +3P3 C07 C09 C14 120.492 3.00 +3P3 C10 C09 C14 119.016 1.50 +3P3 C09 C10 C11 120.512 1.50 +3P3 C09 C10 H10 119.837 1.50 +3P3 C11 C10 H10 119.651 1.50 +3P3 C10 C11 C12 120.682 1.50 +3P3 C10 C11 H11 119.614 1.50 +3P3 C12 C11 H11 119.703 1.50 +3P3 C11 C12 C13 118.596 1.50 +3P3 C11 C12 C15 120.702 1.50 +3P3 C13 C12 C15 120.702 1.50 +3P3 C12 C13 C14 120.682 1.50 +3P3 C12 C13 H13 119.703 1.50 +3P3 C14 C13 H13 119.614 1.50 +3P3 C09 C14 C13 120.512 1.50 +3P3 C09 C14 H14 119.837 1.50 +3P3 C13 C14 H14 119.651 1.50 +3P3 C12 C15 C16 180.000 3.00 +3P3 C15 C16 C17 180.000 3.00 +3P3 C16 C17 C18 180.000 3.00 +3P3 C17 C18 C19 180.000 3.00 +3P3 C18 C19 C20 120.618 1.50 +3P3 C18 C19 C24 120.618 1.50 +3P3 C20 C19 C24 118.763 1.50 +3P3 C19 C20 C21 120.207 1.50 +3P3 C19 C20 H20 119.917 1.50 +3P3 C21 C20 H20 119.876 1.50 +3P3 C20 C21 C22 120.377 1.50 +3P3 C20 C21 H21 119.757 1.50 +3P3 C22 C21 H21 119.867 1.50 +3P3 C21 C22 C23 120.069 1.50 +3P3 C21 C22 H22 119.966 1.50 +3P3 C23 C22 H22 119.966 1.50 +3P3 C22 C23 C24 120.377 1.50 +3P3 C22 C23 H23 119.867 1.50 +3P3 C24 C23 H23 119.757 1.50 +3P3 C19 C24 C23 120.207 1.50 +3P3 C19 C24 H24 119.917 1.50 +3P3 C23 C24 H24 119.876 1.50 +3P3 C05 C25 C26 112.541 2.53 +3P3 C05 C25 O27 109.366 3.00 +3P3 C05 C25 H25 108.068 3.00 +3P3 C26 C25 O27 109.974 3.00 +3P3 C26 C25 H25 109.170 2.61 +3P3 O27 C25 H25 109.323 1.86 +3P3 C25 C26 H26 109.532 1.50 +3P3 C25 C26 H26A 109.532 1.50 +3P3 C25 C26 H26B 109.532 1.50 +3P3 H26 C26 H26A 109.425 1.50 +3P3 H26 C26 H26B 109.425 1.50 +3P3 H26A C26 H26B 109.425 1.50 +3P3 C25 O27 HO27 109.544 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -211,31 +263,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3P3 const_10 C10 C11 C12 C15 180.000 10.0 2 -3P3 const_15 C15 C12 C13 C14 180.000 10.0 2 -3P3 other_tor_1 C16 C15 C12 C11 90.000 10.0 1 -3P3 const_17 C12 C13 C14 C09 0.000 10.0 2 -3P3 other_tor_3 C12 C15 C16 C17 180.000 10.0 1 -3P3 other_tor_4 C15 C16 C17 C18 180.000 10.0 1 -3P3 other_tor_5 C16 C17 C18 C19 180.000 10.0 1 -3P3 other_tor_6 C17 C18 C19 C20 90.000 10.0 1 -3P3 const_23 C18 C19 C20 C21 180.000 10.0 2 -3P3 const_47 C18 C19 C24 C23 180.000 10.0 2 -3P3 const_25 C19 C20 C21 C22 0.000 10.0 2 -3P3 sp2_sp2_3 O01 C02 N03 O04 0.000 5.0 2 -3P3 sp2_sp3_1 O01 C02 C05 N06 0.000 10.0 6 -3P3 const_29 C20 C21 C22 C23 0.000 10.0 2 -3P3 const_33 C21 C22 C23 C24 0.000 10.0 2 -3P3 const_37 C22 C23 C24 C19 0.000 10.0 2 -3P3 sp3_sp3_10 C05 C25 C26 H26 180.000 10.0 3 -3P3 sp3_sp3_19 C05 C25 O27 HO27 180.000 10.0 3 -3P3 sp3_sp3_1 C02 C05 C25 C26 180.000 10.0 3 -3P3 sp2_sp3_9 C07 N06 C05 C02 0.000 10.0 6 -3P3 sp2_sp2_7 O08 C07 N06 C05 0.000 5.0 2 -3P3 sp2_sp2_9 N06 C07 C09 C10 180.000 5.0 2 -3P3 const_43 C07 C09 C14 C13 180.000 10.0 2 -3P3 const_sp2_sp2_3 C07 C09 C10 C11 180.000 5.0 2 -3P3 const_sp2_sp2_5 C09 C10 C11 C12 0.000 5.0 2 +3P3 const_0 C10 C11 C12 C15 180.000 0.0 1 +3P3 const_1 C15 C12 C13 C14 180.000 0.0 1 +3P3 const_2 C12 C13 C14 C09 0.000 0.0 1 +3P3 const_3 C18 C19 C20 C21 180.000 0.0 1 +3P3 const_4 C18 C19 C24 C23 180.000 0.0 1 +3P3 const_5 C19 C20 C21 C22 0.000 0.0 1 +3P3 sp2_sp2_1 O01 C02 N03 O04 0.000 5.0 2 +3P3 sp2_sp3_1 O01 C02 C05 N06 0.000 20.0 6 +3P3 const_6 C20 C21 C22 C23 0.000 0.0 1 +3P3 const_7 C21 C22 C23 C24 0.000 0.0 1 +3P3 const_8 C22 C23 C24 C19 0.000 0.0 1 +3P3 sp3_sp3_1 C05 C25 C26 H26 180.000 10.0 3 +3P3 sp3_sp3_2 C05 C25 O27 HO27 180.000 10.0 3 +3P3 sp3_sp3_3 C02 C05 C25 C26 180.000 10.0 3 +3P3 sp2_sp3_2 C07 N06 C05 C02 0.000 20.0 6 +3P3 sp2_sp2_2 O08 C07 N06 C05 0.000 5.0 2 +3P3 sp2_sp2_3 N06 C07 C09 C10 180.000 5.0 2 +3P3 const_9 C07 C09 C14 C13 180.000 0.0 1 +3P3 const_10 C07 C09 C10 C11 180.000 0.0 1 +3P3 const_11 C09 C10 C11 C12 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -244,72 +292,93 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -3P3 chir_1 C05 N06 C02 C25 positive -3P3 chir_2 C25 O27 C05 C26 negative +3P3 chir_1 C05 N06 C02 C25 positive +3P3 chir_2 C25 O27 C05 C26 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3P3 plan-1 C07 0.020 -3P3 plan-1 C09 0.020 -3P3 plan-1 C10 0.020 -3P3 plan-1 C11 0.020 -3P3 plan-1 C12 0.020 -3P3 plan-1 C13 0.020 -3P3 plan-1 C14 0.020 -3P3 plan-1 C15 0.020 -3P3 plan-1 H10 0.020 -3P3 plan-1 H11 0.020 -3P3 plan-1 H13 0.020 -3P3 plan-1 H14 0.020 -3P3 plan-2 C18 0.020 -3P3 plan-2 C19 0.020 -3P3 plan-2 C20 0.020 -3P3 plan-2 C21 0.020 -3P3 plan-2 C22 0.020 -3P3 plan-2 C23 0.020 -3P3 plan-2 C24 0.020 -3P3 plan-2 H20 0.020 -3P3 plan-2 H21 0.020 -3P3 plan-2 H22 0.020 -3P3 plan-2 H23 0.020 -3P3 plan-2 H24 0.020 -3P3 plan-3 C02 0.020 -3P3 plan-3 C05 0.020 -3P3 plan-3 N03 0.020 -3P3 plan-3 O01 0.020 -3P3 plan-4 C02 0.020 -3P3 plan-4 HN03 0.020 -3P3 plan-4 N03 0.020 -3P3 plan-4 O04 0.020 -3P3 plan-5 C05 0.020 -3P3 plan-5 C07 0.020 -3P3 plan-5 HN06 0.020 -3P3 plan-5 N06 0.020 -3P3 plan-6 C07 0.020 -3P3 plan-6 C09 0.020 -3P3 plan-6 N06 0.020 -3P3 plan-6 O08 0.020 +3P3 plan-1 C07 0.020 +3P3 plan-1 C09 0.020 +3P3 plan-1 C10 0.020 +3P3 plan-1 C11 0.020 +3P3 plan-1 C12 0.020 +3P3 plan-1 C13 0.020 +3P3 plan-1 C14 0.020 +3P3 plan-1 C15 0.020 +3P3 plan-1 H10 0.020 +3P3 plan-1 H11 0.020 +3P3 plan-1 H13 0.020 +3P3 plan-1 H14 0.020 +3P3 plan-2 C18 0.020 +3P3 plan-2 C19 0.020 +3P3 plan-2 C20 0.020 +3P3 plan-2 C21 0.020 +3P3 plan-2 C22 0.020 +3P3 plan-2 C23 0.020 +3P3 plan-2 C24 0.020 +3P3 plan-2 H20 0.020 +3P3 plan-2 H21 0.020 +3P3 plan-2 H22 0.020 +3P3 plan-2 H23 0.020 +3P3 plan-2 H24 0.020 +3P3 plan-3 C02 0.020 +3P3 plan-3 C05 0.020 +3P3 plan-3 N03 0.020 +3P3 plan-3 O01 0.020 +3P3 plan-4 C02 0.020 +3P3 plan-4 HN03 0.020 +3P3 plan-4 N03 0.020 +3P3 plan-4 O04 0.020 +3P3 plan-5 C05 0.020 +3P3 plan-5 C07 0.020 +3P3 plan-5 HN06 0.020 +3P3 plan-5 N06 0.020 +3P3 plan-6 C07 0.020 +3P3 plan-6 C09 0.020 +3P3 plan-6 N06 0.020 +3P3 plan-6 O08 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3P3 ring-1 C09 YES +3P3 ring-1 C10 YES +3P3 ring-1 C11 YES +3P3 ring-1 C12 YES +3P3 ring-1 C13 YES +3P3 ring-1 C14 YES +3P3 ring-2 C19 YES +3P3 ring-2 C20 YES +3P3 ring-2 C21 YES +3P3 ring-2 C22 YES +3P3 ring-2 C23 YES +3P3 ring-2 C24 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3P3 SMILES ACDLabs 12.01 O=C(NC(C(=O)NO)C(O)C)c2ccc(C#CC#Cc1ccccc1)cc2 -3P3 SMILES_CANONICAL CACTVS 3.370 C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)C(=O)NO -3P3 SMILES CACTVS 3.370 C[CH](O)[CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)C(=O)NO -3P3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 C[C@H]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)O -3P3 SMILES "OpenEye OEToolkits" 1.7.0 CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)O -3P3 InChI InChI 1.03 InChI=1S/C21H18N2O4/c1-15(24)19(21(26)23-27)22-20(25)18-13-11-17(12-14-18)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-15,19,24,27H,1H3,(H,22,25)(H,23,26)/t15-,19+/m1/s1 -3P3 InChIKey InChI 1.03 VUYMSCCEGRLBAF-BEFAXECRSA-N +3P3 SMILES ACDLabs 12.01 "O=C(NC(C(=O)NO)C(O)C)c2ccc(C#CC#Cc1ccccc1)cc2" +3P3 SMILES_CANONICAL CACTVS 3.370 "C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)C(=O)NO" +3P3 SMILES CACTVS 3.370 "C[CH](O)[CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)C(=O)NO" +3P3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)O" +3P3 SMILES "OpenEye OEToolkits" 1.7.0 "CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)O" +3P3 InChI InChI 1.03 "InChI=1S/C21H18N2O4/c1-15(24)19(21(26)23-27)22-20(25)18-13-11-17(12-14-18)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-15,19,24,27H,1H3,(H,22,25)(H,23,26)/t15-,19+/m1/s1" +3P3 InChIKey InChI 1.03 VUYMSCCEGRLBAF-BEFAXECRSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3P3 acedrg 243 "dictionary generator" -3P3 acedrg_database 11 "data source" -3P3 rdkit 2017.03.2 "Chemoinformatics tool" -3P3 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3P3 acedrg 326 "dictionary generator" +3P3 acedrg_database 12 "data source" +3P3 rdkit 2023.03.3 "Chemoinformatics tool" +3P3 servalcat 0.4.120 'optimization tool' diff --git a/3/3PZ.cif b/3/3PZ.cif index 912be240f..512eaecd3 100644 --- a/3/3PZ.cif +++ b/3/3PZ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,167 +7,241 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3PZ 3PZ (3R)-3-benzyl-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carbonitrile NON-POLYMER 67 38 . -# +3PZ 3PZ "(3R)-3-benzyl-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carbonitrile" NON-POLYMER 67 38 . + data_comp_3PZ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3PZ C1 C CR6 0 2.758 20.229 27.328 -3PZ N1 N NT 0 5.767 20.900 27.265 -3PZ O1 O O 0 6.446 21.932 29.423 -3PZ S1 S S3 0 6.460 20.678 28.734 -3PZ C2 C CR6 0 3.308 21.515 27.543 -3PZ N2 N N 0 3.514 19.212 26.730 -3PZ O2 O O 0 7.722 20.042 28.507 -3PZ C3 C CR16 0 2.509 22.489 28.135 -3PZ N3 N NRD5 0 1.033 16.217 24.823 -3PZ O3 O O2 0 3.094 16.926 31.826 -3PZ C4 C CR6 0 1.209 22.220 28.542 -3PZ N4 N NT 0 2.454 15.589 26.417 -3PZ C5 C CR16 0 0.673 20.957 28.348 -3PZ N5 N NSP 0 -0.243 24.042 29.654 -3PZ C6 C CR16 0 1.431 19.974 27.748 -3PZ C7 C CH2 0 4.703 21.921 27.114 -3PZ C8 C CH1 0 5.831 19.805 26.262 -3PZ C9 C CH2 0 4.465 19.468 25.647 -3PZ C10 C CH2 0 3.425 17.830 27.186 -3PZ C11 C CR5 0 2.528 16.989 26.330 -3PZ C12 C CR15 0 1.650 17.337 25.349 -3PZ C13 C CR15 0 1.538 15.199 25.485 -3PZ C14 C CH3 0 3.214 14.741 27.332 -3PZ C15 C CH2 0 6.915 20.070 25.204 -3PZ C16 C CR16 0 6.242 23.546 22.754 -3PZ C17 C CR16 0 6.909 23.665 23.954 -3PZ C18 C CR16 0 7.128 22.544 24.746 -3PZ C19 C CR6 0 6.676 21.292 24.346 -3PZ C20 C CR16 0 6.008 21.189 23.131 -3PZ C21 C CR16 0 5.791 22.311 22.342 -3PZ C22 C CR6 0 3.867 17.801 31.109 -3PZ C23 C CR16 0 3.618 19.168 31.157 -3PZ C24 C CR16 0 4.406 20.043 30.432 -3PZ C25 C CR6 0 5.450 19.558 29.652 -3PZ C26 C CR16 0 5.706 18.192 29.611 -3PZ C27 C CR16 0 4.915 17.317 30.334 -3PZ C28 C CH3 0 1.715 16.812 31.484 -3PZ C29 C CSP 0 0.428 23.250 29.161 -3PZ H3 H H 0 2.868 23.351 28.269 -3PZ H5 H H 0 -0.207 20.765 28.621 -3PZ H6 H H 0 1.061 19.118 27.622 -3PZ H7 H H 0 4.668 22.189 26.173 -3PZ H7A H H 0 4.969 22.715 27.621 -3PZ H8 H H 0 6.119 19.003 26.756 -3PZ H9 H H 0 4.147 20.204 25.087 -3PZ H9A H H 0 4.550 18.670 25.085 -3PZ H10 H H 0 3.101 17.808 28.100 -3PZ H10A H H 0 4.313 17.439 27.183 -3PZ H12 H H 0 1.479 18.217 25.060 -3PZ H13 H H 0 1.301 14.300 25.340 -3PZ H14 H H 0 4.141 15.025 27.338 -3PZ H14A H H 0 3.159 13.820 27.038 -3PZ H14B H H 0 2.846 14.820 28.225 -3PZ H15 H H 0 6.980 19.285 24.620 -3PZ H15A H H 0 7.778 20.171 25.660 -3PZ H16 H H 0 6.095 24.308 22.216 -3PZ H17 H H 0 7.219 24.510 24.239 -3PZ H18 H H 0 7.585 22.634 25.567 -3PZ H20 H H 0 5.696 20.346 22.843 -3PZ H21 H H 0 5.334 22.226 21.520 -3PZ H23 H H 0 2.912 19.498 31.678 -3PZ H24 H H 0 4.230 20.964 30.467 -3PZ H26 H H 0 6.408 17.857 29.087 -3PZ H27 H H 0 5.087 16.396 30.301 -3PZ H28 H H 0 1.627 16.657 30.529 -3PZ H28A H H 0 1.253 17.633 31.723 -3PZ H28B H H 0 1.323 16.068 31.969 +3PZ C1 C1 C CR6 0 2.795 19.962 27.355 +3PZ N1 N1 N N30 0 5.652 21.121 27.283 +3PZ O1 O1 O O 0 6.211 22.136 29.535 +3PZ S1 S1 S S3 0 6.434 20.957 28.762 +3PZ C2 C2 C CR6 0 3.140 21.313 27.597 +3PZ N2 N2 N NH0 0 3.631 19.059 26.593 +3PZ O2 O2 O O 0 7.782 20.573 28.500 +3PZ C3 C3 C CR16 0 2.271 22.118 28.323 +3PZ N3 N3 N N20 0 1.461 15.998 24.258 +3PZ O3 O3 O O 0 3.955 16.329 31.496 +3PZ C4 C4 C CR6 0 1.054 21.645 28.779 +3PZ N4 N4 N NH0 0 1.798 15.831 26.445 +3PZ C5 C5 C CR16 0 0.693 20.339 28.519 +3PZ N5 N5 N NSP 0 -0.523 23.201 30.108 +3PZ C6 C6 C CR16 0 1.538 19.519 27.807 +3PZ C7 C7 C CH2 0 4.444 21.977 27.183 +3PZ C8 C8 C CH1 0 5.910 20.090 26.206 +3PZ C9 C9 C CH2 0 4.632 19.507 25.569 +3PZ C10 C10 C CH2 0 3.650 17.565 26.846 +3PZ C11 C11 C CR5 0 2.673 16.793 25.997 +3PZ C12 C12 C CR15 0 2.448 16.881 24.636 +3PZ C13 C13 C CR15 0 1.102 15.396 25.369 +3PZ C14 C14 C CH3 0 1.614 15.345 27.807 +3PZ C15 C15 C CH2 0 6.983 20.551 25.196 +3PZ C16 C16 C CR16 0 6.145 24.038 22.810 +3PZ C17 C17 C CR16 0 6.741 24.172 24.041 +3PZ C18 C18 C CR16 0 7.013 23.052 24.811 +3PZ C19 C19 C CR6 0 6.676 21.778 24.362 +3PZ C20 C20 C CR16 0 6.085 21.665 23.106 +3PZ C21 C21 C CR16 0 5.816 22.790 22.343 +3PZ C22 C22 C CR6 0 4.409 17.501 30.934 +3PZ C23 C23 C CR16 0 3.920 18.801 31.067 +3PZ C24 C24 C CR16 0 4.537 19.846 30.411 +3PZ C25 C25 C CR6 0 5.644 19.613 29.608 +3PZ C26 C26 C CR16 0 6.135 18.322 29.479 +3PZ C27 C27 C CR16 0 5.520 17.277 30.136 +3PZ C28 C28 C CH3 0 2.796 16.294 32.336 +3PZ C29 C29 C CSP 0 0.174 22.513 29.518 +3PZ H3 H3 H H 0 2.519 23.012 28.501 +3PZ H5 H5 H H 0 -0.135 20.004 28.822 +3PZ H6 H6 H H 0 1.268 18.625 27.642 +3PZ H7 H7 H H 0 4.358 22.297 26.247 +3PZ H7A H7A H H 0 4.599 22.777 27.744 +3PZ H8 H8 H H 0 6.289 19.317 26.684 +3PZ H9 H9 H H 0 4.213 20.173 24.983 +3PZ H9A H9A H H 0 4.897 18.746 25.008 +3PZ H10 H10 H H 0 3.458 17.412 27.784 +3PZ H10A H10A H H 0 4.542 17.219 26.682 +3PZ H12 H12 H H 0 2.894 17.451 24.055 +3PZ H13 H13 H H 0 0.430 14.722 25.420 +3PZ H14 H14 H H 0 2.471 15.071 28.175 +3PZ H14A H14A H H 0 1.007 14.585 27.805 +3PZ H14B H14B H H 0 1.240 16.055 28.356 +3PZ H15 H15 H H 0 7.175 19.806 24.592 +3PZ H15A H15A H H 0 7.811 20.716 25.692 +3PZ H16 H16 H H 0 5.963 24.803 22.287 +3PZ H17 H17 H H 0 6.968 25.030 24.363 +3PZ H18 H18 H H 0 7.421 23.154 25.656 +3PZ H20 H20 H H 0 5.853 20.811 22.778 +3PZ H21 H21 H H 0 5.406 22.696 21.497 +3PZ H23 H23 H H 0 3.172 18.975 31.603 +3PZ H24 H24 H H 0 4.197 20.714 30.504 +3PZ H26 H26 H H 0 6.881 18.152 28.939 +3PZ H27 H27 H H 0 5.855 16.407 30.040 +3PZ H28 H28 H H 0 2.943 16.855 33.114 +3PZ H28A H28A H H 0 2.632 15.381 32.621 +3PZ H28B H28B H H 0 2.027 16.621 31.841 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3PZ C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCC){1|C<3>,2|H<1>} +3PZ N1 N(CC[6a]HH)(SC[6a]OO)(CCCH) +3PZ O1 O(SC[6a]NO) +3PZ S1 S(C[6a]C[6a]2)(NCC)(O)2 +3PZ C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CHHN){1|C<2>,1|C<3>,1|H<1>} +3PZ N2 N(C[6a]C[6a]2)(CC[5a]HH)(CCHH) +3PZ O2 O(SC[6a]NO) +3PZ C3 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|N<3>} +3PZ N3 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|C<4>} +3PZ O3 O(C[6a]C[6a]2)(CH3) +3PZ C4 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|H<1>} +3PZ N4 N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){1|H<1>} +3PZ C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +3PZ N5 N(CC[6a]) +3PZ C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|C<4>} +3PZ C7 C(C[6a]C[6a]2)(NCS)(H)2 +3PZ C8 C(CC[6a]HH)(CHHN)(NCS)(H) +3PZ C9 C(NC[6a]C)(CCHN)(H)2 +3PZ C10 C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2 +3PZ C11 C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CHHN){1|H<1>} +3PZ C12 C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +3PZ C13 C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +3PZ C14 C(N[5a]C[5a]2)(H)3 +3PZ C15 C(C[6a]C[6a]2)(CCHN)(H)2 +3PZ C16 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +3PZ C17 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +3PZ C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +3PZ C19 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +3PZ C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +3PZ C21 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +3PZ C22 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +3PZ C23 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|S<4>} +3PZ C24 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>} +3PZ C25 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +3PZ C26 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>} +3PZ C27 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|S<4>} +3PZ C28 C(OC[6a])(H)3 +3PZ C29 C(C[6a]C[6a]2)(N) +3PZ H3 H(C[6a]C[6a]2) +3PZ H5 H(C[6a]C[6a]2) +3PZ H6 H(C[6a]C[6a]2) +3PZ H7 H(CC[6a]HN) +3PZ H7A H(CC[6a]HN) +3PZ H8 H(CCCN) +3PZ H9 H(CCHN) +3PZ H9A H(CCHN) +3PZ H10 H(CC[5a]HN) +3PZ H10A H(CC[5a]HN) +3PZ H12 H(C[5a]C[5a]N[5a]) +3PZ H13 H(C[5a]N[5a]2) +3PZ H14 H(CN[5a]HH) +3PZ H14A H(CN[5a]HH) +3PZ H14B H(CN[5a]HH) +3PZ H15 H(CC[6a]CH) +3PZ H15A H(CC[6a]CH) +3PZ H16 H(C[6a]C[6a]2) +3PZ H17 H(C[6a]C[6a]2) +3PZ H18 H(C[6a]C[6a]2) +3PZ H20 H(C[6a]C[6a]2) +3PZ H21 H(C[6a]C[6a]2) +3PZ H23 H(C[6a]C[6a]2) +3PZ H24 H(C[6a]C[6a]2) +3PZ H26 H(C[6a]C[6a]2) +3PZ H27 H(C[6a]C[6a]2) +3PZ H28 H(CHHO) +3PZ H28A H(CHHO) +3PZ H28B H(CHHO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3PZ C1 N2 SINGLE n 1.387 0.0137 1.387 0.0137 -3PZ C1 C2 SINGLE y 1.398 0.0105 1.398 0.0105 -3PZ C1 C6 DOUBLE y 1.396 0.0145 1.396 0.0145 -3PZ N1 C8 SINGLE n 1.476 0.0117 1.476 0.0117 -3PZ N1 C7 SINGLE n 1.470 0.0122 1.470 0.0122 -3PZ N1 S1 SINGLE n 1.630 0.0118 1.630 0.0118 -3PZ O1 S1 DOUBLE n 1.431 0.0100 1.431 0.0100 -3PZ S1 O2 DOUBLE n 1.431 0.0100 1.431 0.0100 -3PZ S1 C25 SINGLE n 1.763 0.0100 1.763 0.0100 -3PZ C2 C7 SINGLE n 1.508 0.0100 1.508 0.0100 -3PZ C2 C3 DOUBLE y 1.385 0.0100 1.385 0.0100 -3PZ N2 C9 SINGLE n 1.464 0.0145 1.464 0.0145 -3PZ N2 C10 SINGLE n 1.453 0.0101 1.453 0.0101 -3PZ C3 C4 SINGLE y 1.388 0.0100 1.388 0.0100 -3PZ N3 C13 DOUBLE y 1.314 0.0110 1.314 0.0110 -3PZ N3 C12 SINGLE y 1.379 0.0100 1.379 0.0100 -3PZ O3 C22 SINGLE n 1.369 0.0100 1.369 0.0100 -3PZ O3 C28 SINGLE n 1.424 0.0117 1.424 0.0117 -3PZ C4 C5 DOUBLE y 1.387 0.0100 1.387 0.0100 -3PZ C4 C29 SINGLE n 1.433 0.0140 1.433 0.0140 -3PZ N4 C13 SINGLE y 1.368 0.0147 1.368 0.0147 -3PZ N4 C11 SINGLE y 1.416 0.0200 1.416 0.0200 -3PZ N4 C14 SINGLE n 1.461 0.0100 1.461 0.0100 -3PZ C5 C6 SINGLE y 1.377 0.0100 1.377 0.0100 -3PZ N5 C29 TRIPLE n 1.149 0.0200 1.149 0.0200 -3PZ C8 C15 SINGLE n 1.535 0.0100 1.535 0.0100 -3PZ C8 C9 SINGLE n 1.535 0.0100 1.535 0.0100 -3PZ C10 C11 SINGLE n 1.496 0.0115 1.496 0.0115 -3PZ C11 C12 DOUBLE y 1.361 0.0117 1.361 0.0117 -3PZ C15 C19 SINGLE n 1.512 0.0103 1.512 0.0103 -3PZ C16 C21 DOUBLE y 1.374 0.0127 1.374 0.0127 -3PZ C16 C17 SINGLE y 1.374 0.0127 1.374 0.0127 -3PZ C17 C18 DOUBLE y 1.386 0.0100 1.386 0.0100 -3PZ C18 C19 SINGLE y 1.385 0.0111 1.385 0.0111 -3PZ C19 C20 DOUBLE y 1.385 0.0111 1.385 0.0111 -3PZ C20 C21 SINGLE y 1.386 0.0100 1.386 0.0100 -3PZ C22 C27 DOUBLE y 1.386 0.0109 1.386 0.0109 -3PZ C22 C23 SINGLE y 1.386 0.0109 1.386 0.0109 -3PZ C23 C24 DOUBLE y 1.380 0.0100 1.380 0.0100 -3PZ C24 C25 SINGLE y 1.386 0.0100 1.386 0.0100 -3PZ C25 C26 DOUBLE y 1.386 0.0100 1.386 0.0100 -3PZ C26 C27 SINGLE y 1.380 0.0100 1.380 0.0100 -3PZ C3 H3 SINGLE n 1.082 0.0130 0.944 0.0123 -3PZ C5 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -3PZ C6 H6 SINGLE n 1.082 0.0130 0.942 0.0186 -3PZ C7 H7 SINGLE n 1.089 0.0100 0.981 0.0172 -3PZ C7 H7A SINGLE n 1.089 0.0100 0.981 0.0172 -3PZ C8 H8 SINGLE n 1.089 0.0100 0.985 0.0149 -3PZ C9 H9 SINGLE n 1.089 0.0100 0.979 0.0121 -3PZ C9 H9A SINGLE n 1.089 0.0100 0.979 0.0121 -3PZ C10 H10 SINGLE n 1.089 0.0100 0.970 0.0100 -3PZ C10 H10A SINGLE n 1.089 0.0100 0.970 0.0100 -3PZ C12 H12 SINGLE n 1.082 0.0130 0.942 0.0176 -3PZ C13 H13 SINGLE n 1.082 0.0130 0.941 0.0173 -3PZ C14 H14 SINGLE n 1.089 0.0100 0.969 0.0162 -3PZ C14 H14A SINGLE n 1.089 0.0100 0.969 0.0162 -3PZ C14 H14B SINGLE n 1.089 0.0100 0.969 0.0162 -3PZ C15 H15 SINGLE n 1.089 0.0100 0.981 0.0150 -3PZ C15 H15A SINGLE n 1.089 0.0100 0.981 0.0150 -3PZ C16 H16 SINGLE n 1.082 0.0130 0.944 0.0161 -3PZ C17 H17 SINGLE n 1.082 0.0130 0.944 0.0175 -3PZ C18 H18 SINGLE n 1.082 0.0130 0.944 0.0174 -3PZ C20 H20 SINGLE n 1.082 0.0130 0.944 0.0174 -3PZ C21 H21 SINGLE n 1.082 0.0130 0.944 0.0175 -3PZ C23 H23 SINGLE n 1.082 0.0130 0.937 0.0102 -3PZ C24 H24 SINGLE n 1.082 0.0130 0.939 0.0200 -3PZ C26 H26 SINGLE n 1.082 0.0130 0.939 0.0200 -3PZ C27 H27 SINGLE n 1.082 0.0130 0.937 0.0102 -3PZ C28 H28 SINGLE n 1.089 0.0100 0.971 0.0157 -3PZ C28 H28A SINGLE n 1.089 0.0100 0.971 0.0157 -3PZ C28 H28B SINGLE n 1.089 0.0100 0.971 0.0157 +3PZ C1 N2 SINGLE n 1.428 0.0100 1.428 0.0100 +3PZ C1 C2 SINGLE y 1.399 0.0100 1.399 0.0100 +3PZ C1 C6 DOUBLE y 1.395 0.0106 1.395 0.0106 +3PZ N1 C8 SINGLE n 1.482 0.0173 1.482 0.0173 +3PZ N1 C7 SINGLE n 1.471 0.0128 1.471 0.0128 +3PZ N1 S1 SINGLE n 1.643 0.0200 1.643 0.0200 +3PZ O1 S1 DOUBLE n 1.426 0.0100 1.426 0.0100 +3PZ S1 O2 DOUBLE n 1.426 0.0100 1.426 0.0100 +3PZ S1 C25 SINGLE n 1.762 0.0148 1.762 0.0148 +3PZ C2 C7 SINGLE n 1.514 0.0100 1.514 0.0100 +3PZ C2 C3 DOUBLE y 1.385 0.0100 1.385 0.0100 +3PZ N2 C9 SINGLE n 1.466 0.0192 1.466 0.0192 +3PZ N2 C10 SINGLE n 1.463 0.0200 1.463 0.0200 +3PZ C3 C4 SINGLE y 1.389 0.0100 1.389 0.0100 +3PZ N3 C13 DOUBLE y 1.314 0.0100 1.314 0.0100 +3PZ N3 C12 SINGLE y 1.377 0.0100 1.377 0.0100 +3PZ O3 C22 SINGLE n 1.369 0.0100 1.369 0.0100 +3PZ O3 C28 SINGLE n 1.424 0.0142 1.424 0.0142 +3PZ C4 C5 DOUBLE y 1.389 0.0109 1.389 0.0109 +3PZ C4 C29 SINGLE n 1.440 0.0100 1.440 0.0100 +3PZ N4 C13 SINGLE y 1.353 0.0100 1.353 0.0100 +3PZ N4 C11 SINGLE y 1.370 0.0111 1.370 0.0111 +3PZ N4 C14 SINGLE n 1.456 0.0100 1.456 0.0100 +3PZ C5 C6 SINGLE y 1.378 0.0104 1.378 0.0104 +3PZ N5 C29 TRIPLE n 1.143 0.0104 1.143 0.0104 +3PZ C8 C15 SINGLE n 1.538 0.0100 1.538 0.0100 +3PZ C8 C9 SINGLE n 1.534 0.0116 1.534 0.0116 +3PZ C10 C11 SINGLE n 1.500 0.0113 1.500 0.0113 +3PZ C11 C12 DOUBLE y 1.380 0.0200 1.380 0.0200 +3PZ C15 C19 SINGLE n 1.511 0.0100 1.511 0.0100 +3PZ C16 C21 DOUBLE y 1.375 0.0155 1.375 0.0155 +3PZ C16 C17 SINGLE y 1.375 0.0155 1.375 0.0155 +3PZ C17 C18 DOUBLE y 1.386 0.0131 1.386 0.0131 +3PZ C18 C19 SINGLE y 1.390 0.0116 1.390 0.0116 +3PZ C19 C20 DOUBLE y 1.390 0.0116 1.390 0.0116 +3PZ C20 C21 SINGLE y 1.386 0.0131 1.386 0.0131 +3PZ C22 C27 DOUBLE y 1.385 0.0121 1.385 0.0121 +3PZ C22 C23 SINGLE y 1.385 0.0121 1.385 0.0121 +3PZ C23 C24 DOUBLE y 1.379 0.0100 1.379 0.0100 +3PZ C24 C25 SINGLE y 1.387 0.0100 1.387 0.0100 +3PZ C25 C26 DOUBLE y 1.387 0.0100 1.387 0.0100 +3PZ C26 C27 SINGLE y 1.379 0.0100 1.379 0.0100 +3PZ C3 H3 SINGLE n 1.085 0.0150 0.945 0.0132 +3PZ C5 H5 SINGLE n 1.085 0.0150 0.944 0.0152 +3PZ C6 H6 SINGLE n 1.085 0.0150 0.951 0.0161 +3PZ C7 H7 SINGLE n 1.092 0.0100 0.991 0.0200 +3PZ C7 H7A SINGLE n 1.092 0.0100 0.991 0.0200 +3PZ C8 H8 SINGLE n 1.092 0.0100 0.986 0.0200 +3PZ C9 H9 SINGLE n 1.092 0.0100 0.980 0.0162 +3PZ C9 H9A SINGLE n 1.092 0.0100 0.980 0.0162 +3PZ C10 H10 SINGLE n 1.092 0.0100 0.970 0.0100 +3PZ C10 H10A SINGLE n 1.092 0.0100 0.970 0.0100 +3PZ C12 H12 SINGLE n 1.085 0.0150 0.929 0.0143 +3PZ C13 H13 SINGLE n 1.085 0.0150 0.953 0.0200 +3PZ C14 H14 SINGLE n 1.092 0.0100 0.972 0.0165 +3PZ C14 H14A SINGLE n 1.092 0.0100 0.972 0.0165 +3PZ C14 H14B SINGLE n 1.092 0.0100 0.972 0.0165 +3PZ C15 H15 SINGLE n 1.092 0.0100 0.978 0.0101 +3PZ C15 H15A SINGLE n 1.092 0.0100 0.978 0.0101 +3PZ C16 H16 SINGLE n 1.085 0.0150 0.944 0.0170 +3PZ C17 H17 SINGLE n 1.085 0.0150 0.944 0.0180 +3PZ C18 H18 SINGLE n 1.085 0.0150 0.944 0.0143 +3PZ C20 H20 SINGLE n 1.085 0.0150 0.944 0.0143 +3PZ C21 H21 SINGLE n 1.085 0.0150 0.944 0.0180 +3PZ C23 H23 SINGLE n 1.085 0.0150 0.937 0.0134 +3PZ C24 H24 SINGLE n 1.085 0.0150 0.937 0.0168 +3PZ C26 H26 SINGLE n 1.085 0.0150 0.937 0.0168 +3PZ C27 H27 SINGLE n 1.085 0.0150 0.937 0.0134 +3PZ C28 H28 SINGLE n 1.092 0.0100 0.971 0.0159 +3PZ C28 H28A SINGLE n 1.092 0.0100 0.971 0.0159 +3PZ C28 H28B SINGLE n 1.092 0.0100 0.971 0.0159 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -176,129 +249,130 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3PZ N2 C1 C2 119.294 1.60 -3PZ N2 C1 C6 121.562 1.50 -3PZ C2 C1 C6 119.144 1.50 -3PZ C8 N1 C7 115.509 2.20 -3PZ C8 N1 S1 118.040 2.28 -3PZ C7 N1 S1 118.124 1.68 -3PZ N1 S1 O1 106.979 1.50 -3PZ N1 S1 O2 106.979 1.50 -3PZ N1 S1 C25 107.174 1.69 -3PZ O1 S1 O2 119.635 1.50 -3PZ O1 S1 C25 107.820 1.50 -3PZ O2 S1 C25 107.820 1.50 -3PZ C1 C2 C7 121.091 1.73 -3PZ C1 C2 C3 118.810 1.50 -3PZ C7 C2 C3 120.099 1.50 -3PZ C1 N2 C9 122.040 1.50 -3PZ C1 N2 C10 120.510 1.50 -3PZ C9 N2 C10 117.450 1.50 -3PZ C2 C3 C4 121.217 1.50 -3PZ C2 C3 H3 118.867 1.50 -3PZ C4 C3 H3 119.916 1.50 -3PZ C13 N3 C12 104.800 1.50 -3PZ C22 O3 C28 117.529 1.50 -3PZ C3 C4 C5 120.493 1.50 -3PZ C3 C4 C29 119.522 1.50 -3PZ C5 C4 C29 119.981 1.50 -3PZ C13 N4 C11 108.641 1.96 -3PZ C13 N4 C14 124.795 3.00 -3PZ C11 N4 C14 123.852 2.56 -3PZ C4 C5 C6 120.226 1.50 -3PZ C4 C5 H5 120.268 1.50 -3PZ C6 C5 H5 119.506 1.50 -3PZ C1 C6 C5 120.113 1.50 -3PZ C1 C6 H6 119.617 1.50 -3PZ C5 C6 H6 120.270 1.50 -3PZ N1 C7 C2 112.039 1.91 -3PZ N1 C7 H7 108.433 1.50 -3PZ N1 C7 H7A 108.433 1.50 -3PZ C2 C7 H7 109.005 1.50 -3PZ C2 C7 H7A 109.005 1.50 -3PZ H7 C7 H7A 107.859 1.50 -3PZ N1 C8 C15 111.170 2.35 -3PZ N1 C8 C9 111.170 2.35 -3PZ N1 C8 H8 106.479 1.50 -3PZ C15 C8 C9 112.703 1.50 -3PZ C15 C8 H8 107.624 1.50 -3PZ C9 C8 H8 108.202 1.50 -3PZ N2 C9 C8 111.308 2.28 -3PZ N2 C9 H9 108.897 1.50 -3PZ N2 C9 H9A 108.897 1.50 -3PZ C8 C9 H9 108.744 1.50 -3PZ C8 C9 H9A 108.744 1.50 -3PZ H9 C9 H9A 107.790 1.50 -3PZ N2 C10 C11 112.347 2.26 -3PZ N2 C10 H10 109.085 1.50 -3PZ N2 C10 H10A 109.085 1.50 -3PZ C11 C10 H10 108.975 1.50 -3PZ C11 C10 H10A 108.975 1.50 -3PZ H10 C10 H10A 107.774 1.50 -3PZ N4 C11 C10 123.469 1.50 -3PZ N4 C11 C12 107.530 2.05 -3PZ C10 C11 C12 129.001 2.99 -3PZ N3 C12 C11 110.592 1.50 -3PZ N3 C12 H12 124.195 2.11 -3PZ C11 C12 H12 125.213 1.50 -3PZ N3 C13 N4 113.063 1.50 -3PZ N3 C13 H13 124.087 1.50 -3PZ N4 C13 H13 122.850 1.68 -3PZ N4 C14 H14 109.303 1.50 -3PZ N4 C14 H14A 109.303 1.50 -3PZ N4 C14 H14B 109.303 1.50 -3PZ H14 C14 H14A 109.448 1.52 -3PZ H14 C14 H14B 109.448 1.52 -3PZ H14A C14 H14B 109.448 1.52 -3PZ C8 C15 C19 113.565 1.50 -3PZ C8 C15 H15 108.839 1.50 -3PZ C8 C15 H15A 108.839 1.50 -3PZ C19 C15 H15 108.862 1.50 -3PZ C19 C15 H15A 108.862 1.50 -3PZ H15 C15 H15A 107.782 1.50 -3PZ C21 C16 C17 120.043 1.50 -3PZ C21 C16 H16 119.979 1.50 -3PZ C17 C16 H16 119.979 1.50 -3PZ C16 C17 C18 120.325 1.50 -3PZ C16 C17 H17 119.883 1.50 -3PZ C18 C17 H17 119.792 1.50 -3PZ C17 C18 C19 120.624 1.50 -3PZ C17 C18 H18 119.786 1.50 -3PZ C19 C18 H18 119.591 1.50 -3PZ C15 C19 C18 120.970 1.50 -3PZ C15 C19 C20 120.970 1.50 -3PZ C18 C19 C20 118.060 1.50 -3PZ C19 C20 C21 120.624 1.50 -3PZ C19 C20 H20 119.591 1.50 -3PZ C21 C20 H20 119.786 1.50 -3PZ C16 C21 C20 120.325 1.50 -3PZ C16 C21 H21 119.883 1.50 -3PZ C20 C21 H21 119.792 1.50 -3PZ O3 C22 C27 120.080 3.00 -3PZ O3 C22 C23 120.080 3.00 -3PZ C27 C22 C23 119.841 1.50 -3PZ C22 C23 C24 119.912 1.50 -3PZ C22 C23 H23 120.098 1.50 -3PZ C24 C23 H23 119.982 1.50 -3PZ C23 C24 C25 120.012 1.50 -3PZ C23 C24 H24 119.770 1.50 -3PZ C25 C24 H24 120.218 1.50 -3PZ S1 C25 C24 119.838 1.50 -3PZ S1 C25 C26 119.838 1.50 -3PZ C24 C25 C26 120.325 1.50 -3PZ C25 C26 C27 120.012 1.50 -3PZ C25 C26 H26 120.218 1.50 -3PZ C27 C26 H26 119.770 1.50 -3PZ C22 C27 C26 119.912 1.50 -3PZ C22 C27 H27 120.098 1.50 -3PZ C26 C27 H27 119.982 1.50 -3PZ O3 C28 H28 109.428 1.50 -3PZ O3 C28 H28A 109.428 1.50 -3PZ O3 C28 H28B 109.428 1.50 -3PZ H28 C28 H28A 109.509 1.50 -3PZ H28 C28 H28B 109.509 1.50 -3PZ H28A C28 H28B 109.509 1.50 -3PZ C4 C29 N5 177.968 1.50 +3PZ N2 C1 C2 120.346 3.00 +3PZ N2 C1 C6 120.652 1.50 +3PZ C2 C1 C6 119.001 1.50 +3PZ C8 N1 C7 115.201 3.00 +3PZ C8 N1 S1 117.534 3.00 +3PZ C7 N1 S1 118.832 3.00 +3PZ N1 S1 O1 107.263 1.72 +3PZ N1 S1 O2 107.263 1.72 +3PZ N1 S1 C25 106.736 3.00 +3PZ O1 S1 O2 119.811 1.50 +3PZ O1 S1 C25 107.851 1.50 +3PZ O2 S1 C25 107.851 1.50 +3PZ C1 C2 C7 121.133 3.00 +3PZ C1 C2 C3 118.805 1.50 +3PZ C7 C2 C3 120.062 2.06 +3PZ C1 N2 C9 122.485 1.71 +3PZ C1 N2 C10 120.862 1.86 +3PZ C9 N2 C10 116.653 3.00 +3PZ C2 C3 C4 121.032 1.50 +3PZ C2 C3 H3 118.858 1.50 +3PZ C4 C3 H3 120.109 1.50 +3PZ C13 N3 C12 104.663 1.50 +3PZ C22 O3 C28 117.513 1.50 +3PZ C3 C4 C5 120.531 1.50 +3PZ C3 C4 C29 119.496 1.50 +3PZ C5 C4 C29 119.973 1.50 +3PZ C13 N4 C11 107.323 1.50 +3PZ C13 N4 C14 126.152 2.62 +3PZ C11 N4 C14 126.525 1.50 +3PZ C4 C5 C6 120.511 1.50 +3PZ C4 C5 H5 120.105 1.50 +3PZ C6 C5 H5 119.384 1.50 +3PZ C1 C6 C5 120.119 1.50 +3PZ C1 C6 H6 119.658 1.50 +3PZ C5 C6 H6 120.223 1.50 +3PZ N1 C7 C2 112.404 3.00 +3PZ N1 C7 H7 108.169 1.50 +3PZ N1 C7 H7A 108.169 1.50 +3PZ C2 C7 H7 109.011 1.50 +3PZ C2 C7 H7A 109.011 1.50 +3PZ H7 C7 H7A 107.793 1.50 +3PZ N1 C8 C15 111.197 3.00 +3PZ N1 C8 C9 111.197 3.00 +3PZ N1 C8 H8 106.394 2.33 +3PZ C15 C8 C9 111.637 3.00 +3PZ C15 C8 H8 107.871 1.50 +3PZ C9 C8 H8 109.062 3.00 +3PZ N2 C9 C8 112.897 2.30 +3PZ N2 C9 H9 108.965 1.50 +3PZ N2 C9 H9A 108.965 1.50 +3PZ C8 C9 H9 108.934 3.00 +3PZ C8 C9 H9A 108.934 3.00 +3PZ H9 C9 H9A 108.384 1.50 +3PZ N2 C10 C11 112.034 3.00 +3PZ N2 C10 H10 108.988 1.50 +3PZ N2 C10 H10A 108.988 1.50 +3PZ C11 C10 H10 109.019 1.50 +3PZ C11 C10 H10A 109.019 1.50 +3PZ H10 C10 H10A 107.857 1.50 +3PZ N4 C11 C10 124.240 1.50 +3PZ N4 C11 C12 105.808 1.50 +3PZ C10 C11 C12 129.952 3.00 +3PZ N3 C12 C11 109.861 2.34 +3PZ N3 C12 H12 124.950 3.00 +3PZ C11 C12 H12 125.190 1.50 +3PZ N3 C13 N4 112.345 1.50 +3PZ N3 C13 H13 124.440 2.31 +3PZ N4 C13 H13 123.215 1.50 +3PZ N4 C14 H14 109.456 1.50 +3PZ N4 C14 H14A 109.456 1.50 +3PZ N4 C14 H14B 109.456 1.50 +3PZ H14 C14 H14A 109.457 2.81 +3PZ H14 C14 H14B 109.457 2.81 +3PZ H14A C14 H14B 109.457 2.81 +3PZ C8 C15 C19 113.831 2.16 +3PZ C8 C15 H15 108.760 1.50 +3PZ C8 C15 H15A 108.760 1.50 +3PZ C19 C15 H15 108.859 1.50 +3PZ C19 C15 H15A 108.859 1.50 +3PZ H15 C15 H15A 107.843 2.16 +3PZ C21 C16 C17 119.995 1.50 +3PZ C21 C16 H16 120.000 1.50 +3PZ C17 C16 H16 120.000 1.50 +3PZ C16 C17 C18 120.297 1.50 +3PZ C16 C17 H17 119.907 1.50 +3PZ C18 C17 H17 119.796 1.50 +3PZ C17 C18 C19 120.673 1.50 +3PZ C17 C18 H18 119.763 1.50 +3PZ C19 C18 H18 119.564 1.50 +3PZ C15 C19 C18 120.965 1.50 +3PZ C15 C19 C20 120.965 1.50 +3PZ C18 C19 C20 118.070 1.50 +3PZ C19 C20 C21 120.673 1.50 +3PZ C19 C20 H20 119.564 1.50 +3PZ C21 C20 H20 119.763 1.50 +3PZ C16 C21 C20 120.297 1.50 +3PZ C16 C21 H21 119.907 1.50 +3PZ C20 C21 H21 119.796 1.50 +3PZ O3 C22 C27 120.087 3.00 +3PZ O3 C22 C23 120.087 3.00 +3PZ C27 C22 C23 119.826 1.50 +3PZ C22 C23 C24 119.864 1.50 +3PZ C22 C23 H23 120.107 1.50 +3PZ C24 C23 H23 120.029 1.50 +3PZ C23 C24 C25 120.036 1.50 +3PZ C23 C24 H24 119.780 1.50 +3PZ C25 C24 H24 120.185 1.50 +3PZ S1 C25 C24 119.813 1.50 +3PZ S1 C25 C26 119.813 1.50 +3PZ C24 C25 C26 120.375 1.50 +3PZ C25 C26 C27 120.036 1.50 +3PZ C25 C26 H26 120.185 1.50 +3PZ C27 C26 H26 119.780 1.50 +3PZ C22 C27 C26 119.864 1.50 +3PZ C22 C27 H27 120.107 1.50 +3PZ C26 C27 H27 120.029 1.50 +3PZ O3 C28 H28 109.437 1.50 +3PZ O3 C28 H28A 109.437 1.50 +3PZ O3 C28 H28B 109.437 1.50 +3PZ H28 C28 H28A 109.501 1.55 +3PZ H28 C28 H28B 109.501 1.55 +3PZ H28A C28 H28B 109.501 1.55 +3PZ C4 C29 N5 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -309,45 +383,45 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3PZ const_77 N2 C1 C6 C5 180.000 10.0 2 -3PZ const_38 N2 C1 C2 C7 0.000 10.0 2 -3PZ sp2_sp2_1 C2 C1 N2 C9 180.000 5.0 2 -3PZ const_49 C29 C4 C5 C6 180.000 10.0 2 -3PZ other_tor_1 N5 C29 C4 C3 90.000 10.0 1 -3PZ const_10 C10 C11 N4 C14 0.000 10.0 2 -3PZ const_sp2_sp2_4 N3 C13 N4 C14 180.000 5.0 2 -3PZ sp2_sp3_25 C13 N4 C14 H14 150.000 10.0 6 -3PZ const_51 C4 C5 C6 C1 0.000 10.0 2 -3PZ sp3_sp3_32 N1 C8 C9 N2 180.000 10.0 3 -3PZ sp3_sp3_23 C19 C15 C8 N1 180.000 10.0 3 -3PZ sp2_sp3_32 N4 C11 C10 N2 -90.000 10.0 6 -3PZ const_13 C10 C11 C12 N3 180.000 10.0 2 -3PZ sp3_sp3_7 C2 C7 N1 C8 180.000 10.0 3 -3PZ sp3_sp3_1 C15 C8 N1 C7 180.000 10.0 3 -3PZ sp3_sp3_14 C8 N1 S1 O1 -60.000 10.0 3 -3PZ sp2_sp3_38 C18 C19 C15 C8 -90.000 10.0 6 -3PZ const_81 C21 C16 C17 C18 0.000 10.0 2 -3PZ const_15 C17 C16 C21 C20 0.000 10.0 2 -3PZ const_31 C16 C17 C18 C19 0.000 10.0 2 -3PZ const_28 C17 C18 C19 C15 180.000 10.0 2 -3PZ const_25 C15 C19 C20 C21 180.000 10.0 2 -3PZ const_19 C19 C20 C21 C16 0.000 10.0 2 -3PZ const_87 O3 C22 C23 C24 180.000 10.0 2 -3PZ const_57 O3 C22 C27 C26 180.000 10.0 2 -3PZ const_71 C22 C23 C24 C25 0.000 10.0 2 -3PZ const_68 C23 C24 C25 S1 180.000 10.0 2 -3PZ const_65 S1 C25 C26 C27 180.000 10.0 2 -3PZ const_59 C25 C26 C27 C22 0.000 10.0 2 -3PZ sp2_sp3_3 C24 C25 S1 N1 30.000 10.0 6 -3PZ sp2_sp3_8 C1 C2 C7 N1 -90.000 10.0 6 -3PZ const_41 C7 C2 C3 C4 180.000 10.0 2 -3PZ sp2_sp3_17 C10 N2 C9 C8 -60.000 10.0 6 -3PZ sp2_sp3_23 C9 N2 C10 C11 -60.000 10.0 6 -3PZ const_44 C2 C3 C4 C29 180.000 10.0 2 -3PZ const_79 C11 C12 N3 C13 0.000 10.0 2 -3PZ const_sp2_sp2_1 N4 C13 N3 C12 0.000 5.0 2 -3PZ sp2_sp2_5 C27 C22 O3 C28 180.000 5.0 2 -3PZ sp3_sp3_20 H28 C28 O3 C22 -60.000 10.0 3 +3PZ const_0 N2 C1 C6 C5 180.000 0.0 1 +3PZ const_1 N2 C1 C2 C7 0.000 0.0 1 +3PZ sp2_sp2_1 C2 C1 N2 C9 180.000 5.0 2 +3PZ const_2 C29 C4 C5 C6 180.000 0.0 1 +3PZ const_3 C10 C11 N4 C14 0.000 0.0 1 +3PZ const_4 N3 C13 N4 C14 180.000 0.0 1 +3PZ sp2_sp3_1 C13 N4 C14 H14 150.000 20.0 6 +3PZ const_5 C4 C5 C6 C1 0.000 0.0 1 +3PZ sp3_sp3_1 N1 C8 C9 N2 180.000 10.0 3 +3PZ sp3_sp3_2 C19 C15 C8 N1 180.000 10.0 3 +3PZ sp2_sp3_2 N4 C11 C10 N2 -90.000 20.0 6 +3PZ const_6 C10 C11 C12 N3 180.000 0.0 1 +3PZ sp3_sp3_3 C2 C7 N1 C8 180.000 10.0 3 +3PZ sp3_sp3_4 C15 C8 N1 C7 -60.000 10.0 3 +3PZ sp3_sp3_5 C8 N1 S1 O1 180.000 10.0 3 +3PZ sp2_sp3_3 C18 C19 C15 C8 -90.000 20.0 6 +3PZ const_7 C21 C16 C17 C18 0.000 0.0 1 +3PZ const_8 C17 C16 C21 C20 0.000 0.0 1 +3PZ const_9 C16 C17 C18 C19 0.000 0.0 1 +3PZ const_10 C17 C18 C19 C15 180.000 0.0 1 +3PZ const_11 C15 C19 C20 C21 180.000 0.0 1 +3PZ const_12 C19 C20 C21 C16 0.000 0.0 1 +3PZ const_13 O3 C22 C23 C24 180.000 0.0 1 +3PZ const_14 O3 C22 C27 C26 180.000 0.0 1 +3PZ const_15 C22 C23 C24 C25 0.000 0.0 1 +3PZ const_16 C23 C24 C25 S1 180.000 0.0 1 +3PZ const_17 S1 C25 C26 C27 180.000 0.0 1 +3PZ const_18 C25 C26 C27 C22 0.000 0.0 1 +3PZ sp2_sp3_4 C24 C25 S1 N1 30.000 20.0 6 +3PZ sp2_sp3_5 C1 C2 C7 N1 -90.000 20.0 6 +3PZ const_19 C7 C2 C3 C4 180.000 0.0 1 +3PZ sp2_sp3_6 C10 N2 C9 C8 -60.000 20.0 6 +3PZ sp2_sp3_7 C9 N2 C10 C11 -60.000 20.0 6 +3PZ const_20 C2 C3 C4 C29 180.000 0.0 1 +3PZ const_21 C11 C12 N3 C13 0.000 0.0 1 +3PZ const_22 N4 C13 N3 C12 0.000 0.0 1 +3PZ sp2_sp2_2 C27 C22 O3 C28 180.000 5.0 2 +3PZ sp2_sp3_8 H28 C28 O3 C22 -60.000 20.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -356,82 +430,114 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -3PZ chir_1 N1 S1 C8 C7 negative -3PZ chir_2 S1 O1 O2 N1 both -3PZ chir_3 C8 N1 C9 C15 negative +3PZ chir_1 C8 N1 C9 C15 negative +3PZ chir_2 N1 S1 C8 C7 both +3PZ chir_3 S1 O1 O2 N1 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3PZ plan-1 C1 0.020 -3PZ plan-1 C2 0.020 -3PZ plan-1 C29 0.020 -3PZ plan-1 C3 0.020 -3PZ plan-1 C4 0.020 -3PZ plan-1 C5 0.020 -3PZ plan-1 C6 0.020 -3PZ plan-1 C7 0.020 -3PZ plan-1 H3 0.020 -3PZ plan-1 H5 0.020 -3PZ plan-1 H6 0.020 -3PZ plan-1 N2 0.020 -3PZ plan-2 C10 0.020 -3PZ plan-2 C11 0.020 -3PZ plan-2 C12 0.020 -3PZ plan-2 C13 0.020 -3PZ plan-2 C14 0.020 -3PZ plan-2 H12 0.020 -3PZ plan-2 H13 0.020 -3PZ plan-2 N3 0.020 -3PZ plan-2 N4 0.020 -3PZ plan-3 C15 0.020 -3PZ plan-3 C16 0.020 -3PZ plan-3 C17 0.020 -3PZ plan-3 C18 0.020 -3PZ plan-3 C19 0.020 -3PZ plan-3 C20 0.020 -3PZ plan-3 C21 0.020 -3PZ plan-3 H16 0.020 -3PZ plan-3 H17 0.020 -3PZ plan-3 H18 0.020 -3PZ plan-3 H20 0.020 -3PZ plan-3 H21 0.020 -3PZ plan-4 C22 0.020 -3PZ plan-4 C23 0.020 -3PZ plan-4 C24 0.020 -3PZ plan-4 C25 0.020 -3PZ plan-4 C26 0.020 -3PZ plan-4 C27 0.020 -3PZ plan-4 H23 0.020 -3PZ plan-4 H24 0.020 -3PZ plan-4 H26 0.020 -3PZ plan-4 H27 0.020 -3PZ plan-4 O3 0.020 -3PZ plan-4 S1 0.020 -3PZ plan-5 C1 0.020 -3PZ plan-5 C10 0.020 -3PZ plan-5 C9 0.020 -3PZ plan-5 N2 0.020 +3PZ plan-1 C1 0.020 +3PZ plan-1 C2 0.020 +3PZ plan-1 C29 0.020 +3PZ plan-1 C3 0.020 +3PZ plan-1 C4 0.020 +3PZ plan-1 C5 0.020 +3PZ plan-1 C6 0.020 +3PZ plan-1 C7 0.020 +3PZ plan-1 H3 0.020 +3PZ plan-1 H5 0.020 +3PZ plan-1 H6 0.020 +3PZ plan-1 N2 0.020 +3PZ plan-2 C10 0.020 +3PZ plan-2 C11 0.020 +3PZ plan-2 C12 0.020 +3PZ plan-2 C13 0.020 +3PZ plan-2 C14 0.020 +3PZ plan-2 H12 0.020 +3PZ plan-2 H13 0.020 +3PZ plan-2 N3 0.020 +3PZ plan-2 N4 0.020 +3PZ plan-3 C15 0.020 +3PZ plan-3 C16 0.020 +3PZ plan-3 C17 0.020 +3PZ plan-3 C18 0.020 +3PZ plan-3 C19 0.020 +3PZ plan-3 C20 0.020 +3PZ plan-3 C21 0.020 +3PZ plan-3 H16 0.020 +3PZ plan-3 H17 0.020 +3PZ plan-3 H18 0.020 +3PZ plan-3 H20 0.020 +3PZ plan-3 H21 0.020 +3PZ plan-4 C22 0.020 +3PZ plan-4 C23 0.020 +3PZ plan-4 C24 0.020 +3PZ plan-4 C25 0.020 +3PZ plan-4 C26 0.020 +3PZ plan-4 C27 0.020 +3PZ plan-4 H23 0.020 +3PZ plan-4 H24 0.020 +3PZ plan-4 H26 0.020 +3PZ plan-4 H27 0.020 +3PZ plan-4 O3 0.020 +3PZ plan-4 S1 0.020 +3PZ plan-5 C1 0.020 +3PZ plan-5 C10 0.020 +3PZ plan-5 C9 0.020 +3PZ plan-5 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3PZ ring-1 C1 YES +3PZ ring-1 C2 YES +3PZ ring-1 C3 YES +3PZ ring-1 C4 YES +3PZ ring-1 C5 YES +3PZ ring-1 C6 YES +3PZ ring-2 N3 YES +3PZ ring-2 N4 YES +3PZ ring-2 C11 YES +3PZ ring-2 C12 YES +3PZ ring-2 C13 YES +3PZ ring-3 C16 YES +3PZ ring-3 C17 YES +3PZ ring-3 C18 YES +3PZ ring-3 C19 YES +3PZ ring-3 C20 YES +3PZ ring-3 C21 YES +3PZ ring-4 C22 YES +3PZ ring-4 C23 YES +3PZ ring-4 C24 YES +3PZ ring-4 C25 YES +3PZ ring-4 C26 YES +3PZ ring-4 C27 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3PZ SMILES ACDLabs 12.01 O=S(=O)(c1ccc(OC)cc1)N3C(CN(c2c(cc(C#N)cc2)C3)Cc4cncn4C)Cc5ccccc5 -3PZ SMILES_CANONICAL CACTVS 3.370 COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[C@H]2Cc4ccccc4)Cc5cncn5C)C#N -3PZ SMILES CACTVS 3.370 COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[CH]2Cc4ccccc4)Cc5cncn5C)C#N -3PZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 Cn1cncc1CN2C[C@H]([N@@](Cc3c2ccc(c3)C#N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccccc5 -3PZ SMILES "OpenEye OEToolkits" 1.7.0 Cn1cncc1CN2CC(N(Cc3c2ccc(c3)C#N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccccc5 -3PZ InChI InChI 1.03 InChI=1S/C29H29N5O3S/c1-32-21-31-17-26(32)20-33-19-25(15-22-6-4-3-5-7-22)34(18-24-14-23(16-30)8-13-29(24)33)38(35,36)28-11-9-27(37-2)10-12-28/h3-14,17,21,25H,15,18-20H2,1-2H3/t25-/m1/s1 -3PZ InChIKey InChI 1.03 BJWZXDNEKWSGQH-RUZDIDTESA-N +3PZ SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(OC)cc1)N3C(CN(c2c(cc(C#N)cc2)C3)Cc4cncn4C)Cc5ccccc5" +3PZ SMILES_CANONICAL CACTVS 3.370 "COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[C@H]2Cc4ccccc4)Cc5cncn5C)C#N" +3PZ SMILES CACTVS 3.370 "COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[CH]2Cc4ccccc4)Cc5cncn5C)C#N" +3PZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cn1cncc1CN2C[C@H]([N@@](Cc3c2ccc(c3)C#N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccccc5" +3PZ SMILES "OpenEye OEToolkits" 1.7.0 "Cn1cncc1CN2CC(N(Cc3c2ccc(c3)C#N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccccc5" +3PZ InChI InChI 1.03 "InChI=1S/C29H29N5O3S/c1-32-21-31-17-26(32)20-33-19-25(15-22-6-4-3-5-7-22)34(18-24-14-23(16-30)8-13-29(24)33)38(35,36)28-11-9-27(37-2)10-12-28/h3-14,17,21,25H,15,18-20H2,1-2H3/t25-/m1/s1" +3PZ InChIKey InChI 1.03 BJWZXDNEKWSGQH-RUZDIDTESA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3PZ acedrg 243 "dictionary generator" -3PZ acedrg_database 11 "data source" -3PZ rdkit 2017.03.2 "Chemoinformatics tool" -3PZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3PZ acedrg 326 "dictionary generator" +3PZ acedrg_database 12 "data source" +3PZ rdkit 2023.03.3 "Chemoinformatics tool" +3PZ servalcat 0.4.120 'optimization tool' diff --git a/3/3QH.cif b/3/3QH.cif index 15b67a601..39a6d6dea 100644 --- a/3/3QH.cif +++ b/3/3QH.cif @@ -7,117 +7,166 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3QH 3QH 6-cyano-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]quinoline-3-carboxamide NON-POLYMER 43 25 . +3QH 3QH "6-cyano-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]quinoline-3-carboxamide" NON-POLYMER 43 25 . data_comp_3QH loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3QH C1 C CR6 0 43.915 12.149 31.923 -3QH C2 C CR16 0 43.919 11.474 30.691 -3QH C3 C CR16 0 44.791 11.822 29.694 -3QH C4 C CR16 0 44.808 13.182 32.133 -3QH C5 C CR66 0 45.723 13.570 31.126 -3QH C6 C CR66 0 45.714 12.875 29.881 -3QH N7 N NRD6 0 46.562 13.174 28.843 -3QH C8 C CR16 0 47.426 14.154 29.010 -3QH C9 C CR6 0 47.534 14.926 30.199 -3QH C10 C CR6 0 46.675 14.632 31.286 -3QH C11 C CSP 0 42.989 11.766 32.958 -3QH N12 N NSP 0 42.242 11.541 33.803 -3QH C13 C C 0 48.567 16.012 30.253 -3QH N14 N NH2 0 48.573 16.922 29.287 -3QH O15 O O 0 49.392 16.044 31.180 -3QH C16 C CR6 0 44.589 16.490 32.904 -3QH C17 C CH1 0 46.063 16.679 32.584 -3QH C18 C CR16 0 43.622 16.657 31.920 -3QH C19 C CR16 0 44.167 16.111 34.174 -3QH C20 C CH3 0 46.775 17.538 33.630 -3QH N21 N NT1 0 46.754 15.380 32.472 -3QH C22 C CR16 0 42.277 16.469 32.204 -3QH C23 C CR16 0 42.821 15.924 34.451 -3QH C24 C CR6 0 41.853 16.100 33.472 -3QH C25 C CH3 0 40.389 15.896 33.773 -3QH H2 H H 0 43.310 10.766 30.545 -3QH H3 H H 0 44.778 11.356 28.873 -3QH H4 H H 0 44.806 13.631 32.960 -3QH H8 H H 0 48.004 14.359 28.300 -3QH H141 H H 0 49.186 17.569 29.289 -3QH H142 H H 0 47.966 16.906 28.633 -3QH H17 H H 0 46.132 17.144 31.701 -3QH H18 H H 0 43.881 16.907 31.050 -3QH H19 H H 0 44.802 15.981 34.858 -3QH H201 H H 0 47.636 17.829 33.282 -3QH H202 H H 0 46.914 17.017 34.440 -3QH H203 H H 0 46.231 18.318 33.837 -3QH H21 H H 0 46.783 14.935 33.229 -3QH H22 H H 0 41.637 16.594 31.524 -3QH H23 H H 0 42.557 15.673 35.320 -3QH H251 H H 0 40.279 15.610 34.694 -3QH H252 H H 0 40.028 15.217 33.180 -3QH H253 H H 0 39.910 16.729 33.636 +3QH C1 C1 C CR6 0 -3.019 0.145 3.797 +3QH C2 C2 C CR16 0 -4.320 0.609 3.567 +3QH C3 C3 C CR16 0 -4.712 0.935 2.305 +3QH C4 C4 C CR16 0 -2.131 0.022 2.756 +3QH C5 C5 C CR66 0 -2.495 0.370 1.449 +3QH C6 C6 C CR66 0 -3.814 0.821 1.224 +3QH N7 N7 N N20 0 -4.287 1.177 -0.006 +3QH C8 C8 C CR16 0 -3.482 1.074 -1.032 +3QH C9 C9 C CR6 0 -2.118 0.663 -0.978 +3QH C10 C10 C CR6 0 -1.602 0.239 0.278 +3QH C11 C11 C CSP 0 -2.617 -0.204 5.139 +3QH N12 N12 N NSP 0 -2.299 -0.481 6.201 +3QH C13 C13 C C 0 -1.372 0.626 -2.285 +3QH N14 N14 N NH2 0 -2.014 0.314 -3.409 +3QH O15 O15 O O 0 -0.207 1.048 -2.330 +3QH C16 C16 C CR6 0 1.963 -0.519 -0.672 +3QH C17 C17 C CH1 0 0.644 -1.103 -0.172 +3QH C18 C18 C CR16 0 2.485 -0.910 -1.896 +3QH C19 C19 C CR16 0 2.683 0.410 0.066 +3QH C20 C20 C CH3 0 0.904 -2.289 0.761 +3QH N21 N21 N NH1 0 -0.277 -0.193 0.532 +3QH C22 C22 C CR16 0 3.680 -0.390 -2.362 +3QH C23 C23 C CR16 0 3.877 0.926 -0.407 +3QH C24 C24 C CR6 0 4.394 0.537 -1.628 +3QH C25 C25 C CH3 0 5.701 1.102 -2.140 +3QH H2 H2 H H 0 -4.928 0.693 4.281 +3QH H3 H3 H H 0 -5.586 1.252 2.152 +3QH H4 H4 H H 0 -1.266 -0.292 2.931 +3QH H8 H8 H H 0 -3.823 1.341 -1.859 +3QH H141 H141 H H 0 -1.630 0.484 -4.193 +3QH H142 H142 H H 0 -2.792 -0.115 -3.407 +3QH H17 H17 H H 0 0.150 -1.454 -0.964 +3QH H18 H18 H H 0 2.018 -1.541 -2.421 +3QH H19 H19 H H 0 2.354 0.695 0.903 +3QH H201 H201 H H 0 0.064 -2.740 0.958 +3QH H202 H202 H H 0 1.300 -1.971 1.591 +3QH H203 H203 H H 0 1.513 -2.915 0.333 +3QH H21 H21 H H 0 0.100 0.213 1.211 +3QH H22 H22 H H 0 4.013 -0.672 -3.199 +3QH H23 H23 H H 0 4.348 1.557 0.113 +3QH H251 H251 H H 0 5.818 2.010 -1.813 +3QH H252 H252 H H 0 5.697 1.111 -3.112 +3QH H253 H253 H H 0 6.438 0.551 -1.827 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3QH C1 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CN){1|H<1>,2|C<3>} +3QH C2 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>} +3QH C3 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,3|C<3>} +3QH C4 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +3QH C5 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|C<2>,1|H<1>,3|C<3>} +3QH C6 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|N<3>,2|C<3>,3|H<1>} +3QH N7 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|H<1>,4|C<3>} +3QH C8 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(H){1|N<3>,2|C<3>} +3QH C9 C[6a](C[6a]C[6a,6a]N)(C[6a]N[6a]H)(CNO){2|C<3>} +3QH C10 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(NCH){1|N<2>,2|C<3>,2|H<1>} +3QH C11 C(C[6a]C[6a]2)(N) +3QH N12 N(CC[6a]) +3QH C13 C(C[6a]C[6a]2)(NHH)(O) +3QH N14 N(CC[6a]O)(H)2 +3QH O15 O(CC[6a]N) +3QH C16 C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>} +3QH C17 C(C[6a]C[6a]2)(NC[6a]H)(CH3)(H) +3QH C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +3QH C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +3QH C20 C(CC[6a]HN)(H)3 +3QH N21 N(C[6a]C[6a,6a]C[6a])(CC[6a]CH)(H) +3QH C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +3QH C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +3QH C24 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,2|H<1>} +3QH C25 C(C[6a]C[6a]2)(H)3 +3QH H2 H(C[6a]C[6a]2) +3QH H3 H(C[6a]C[6a,6a]C[6a]) +3QH H4 H(C[6a]C[6a,6a]C[6a]) +3QH H8 H(C[6a]C[6a]N[6a]) +3QH H141 H(NCH) +3QH H142 H(NCH) +3QH H17 H(CC[6a]CN) +3QH H18 H(C[6a]C[6a]2) +3QH H19 H(C[6a]C[6a]2) +3QH H201 H(CCHH) +3QH H202 H(CCHH) +3QH H203 H(CCHH) +3QH H21 H(NC[6a]C) +3QH H22 H(C[6a]C[6a]2) +3QH H23 H(C[6a]C[6a]2) +3QH H251 H(CC[6a]HH) +3QH H252 H(CC[6a]HH) +3QH H253 H(CC[6a]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3QH C1 C2 DOUBLE y 1.399 0.0124 1.399 0.0124 -3QH C1 C4 SINGLE y 1.378 0.0100 1.378 0.0100 -3QH C1 C11 SINGLE n 1.440 0.0102 1.440 0.0102 -3QH C2 C3 SINGLE y 1.365 0.0116 1.365 0.0116 -3QH C3 C6 DOUBLE y 1.410 0.0100 1.410 0.0100 -3QH C4 C5 DOUBLE y 1.410 0.0105 1.410 0.0105 -3QH C5 C6 SINGLE y 1.421 0.0100 1.421 0.0100 -3QH C5 C10 SINGLE y 1.425 0.0132 1.425 0.0132 -3QH C6 N7 SINGLE y 1.370 0.0100 1.370 0.0100 -3QH N7 C8 DOUBLE y 1.313 0.0100 1.313 0.0100 -3QH C8 C9 SINGLE y 1.414 0.0125 1.414 0.0125 -3QH C9 C10 DOUBLE y 1.406 0.0154 1.406 0.0154 -3QH C9 C13 SINGLE n 1.498 0.0105 1.498 0.0105 -3QH C10 N21 SINGLE n 1.396 0.0200 1.396 0.0200 -3QH C11 N12 TRIPLE n 1.149 0.0200 1.149 0.0200 -3QH C13 N14 SINGLE n 1.326 0.0100 1.326 0.0100 -3QH C13 O15 DOUBLE n 1.241 0.0105 1.241 0.0105 -3QH C16 C17 SINGLE n 1.518 0.0100 1.518 0.0100 -3QH C16 C18 DOUBLE y 1.386 0.0100 1.386 0.0100 -3QH C16 C19 SINGLE y 1.386 0.0100 1.386 0.0100 -3QH C17 C20 SINGLE n 1.528 0.0100 1.528 0.0100 -3QH C17 N21 SINGLE n 1.471 0.0200 1.471 0.0200 -3QH C18 C22 SINGLE y 1.384 0.0100 1.384 0.0100 -3QH C19 C23 DOUBLE y 1.384 0.0100 1.384 0.0100 -3QH C22 C24 DOUBLE y 1.382 0.0115 1.382 0.0115 -3QH C23 C24 SINGLE y 1.382 0.0115 1.382 0.0115 -3QH C24 C25 SINGLE n 1.507 0.0176 1.507 0.0176 -3QH C2 H2 SINGLE n 1.082 0.0130 0.945 0.0181 -3QH C3 H3 SINGLE n 1.082 0.0130 0.944 0.0200 -3QH C4 H4 SINGLE n 1.082 0.0130 0.945 0.0200 -3QH C8 H8 SINGLE n 1.082 0.0130 0.938 0.0113 -3QH N14 H141 SINGLE n 1.016 0.0100 0.891 0.0200 -3QH N14 H142 SINGLE n 1.016 0.0100 0.891 0.0200 -3QH C17 H17 SINGLE n 1.089 0.0100 0.999 0.0200 -3QH C18 H18 SINGLE n 1.082 0.0130 0.942 0.0167 -3QH C19 H19 SINGLE n 1.082 0.0130 0.942 0.0167 -3QH C20 H201 SINGLE n 1.089 0.0100 0.973 0.0168 -3QH C20 H202 SINGLE n 1.089 0.0100 0.973 0.0168 -3QH C20 H203 SINGLE n 1.089 0.0100 0.973 0.0168 -3QH N21 H21 SINGLE n 1.016 0.0100 0.879 0.0200 -3QH C22 H22 SINGLE n 1.082 0.0130 0.942 0.0167 -3QH C23 H23 SINGLE n 1.082 0.0130 0.942 0.0167 -3QH C25 H251 SINGLE n 1.089 0.0100 0.971 0.0135 -3QH C25 H252 SINGLE n 1.089 0.0100 0.971 0.0135 -3QH C25 H253 SINGLE n 1.089 0.0100 0.971 0.0135 +3QH C1 C2 DOUBLE y 1.405 0.0142 1.405 0.0142 +3QH C1 C4 SINGLE y 1.374 0.0100 1.374 0.0100 +3QH C1 C11 SINGLE n 1.443 0.0100 1.443 0.0100 +3QH C2 C3 SINGLE y 1.363 0.0100 1.363 0.0100 +3QH C3 C6 DOUBLE y 1.410 0.0100 1.410 0.0100 +3QH C4 C5 DOUBLE y 1.394 0.0114 1.394 0.0114 +3QH C5 C6 SINGLE y 1.412 0.0100 1.412 0.0100 +3QH C5 C10 SINGLE y 1.463 0.0144 1.463 0.0144 +3QH C6 N7 SINGLE y 1.373 0.0150 1.373 0.0150 +3QH N7 C8 DOUBLE y 1.310 0.0109 1.310 0.0109 +3QH C8 C9 SINGLE y 1.419 0.0100 1.419 0.0100 +3QH C9 C10 DOUBLE y 1.404 0.0132 1.404 0.0132 +3QH C9 C13 SINGLE n 1.494 0.0112 1.494 0.0112 +3QH C10 N21 SINGLE n 1.382 0.0200 1.382 0.0200 +3QH C11 N12 TRIPLE n 1.143 0.0104 1.143 0.0104 +3QH C13 N14 SINGLE n 1.327 0.0100 1.327 0.0100 +3QH C13 O15 DOUBLE n 1.240 0.0103 1.240 0.0103 +3QH C16 C17 SINGLE n 1.519 0.0100 1.519 0.0100 +3QH C16 C18 DOUBLE y 1.384 0.0116 1.384 0.0116 +3QH C16 C19 SINGLE y 1.384 0.0116 1.384 0.0116 +3QH C17 C20 SINGLE n 1.528 0.0100 1.528 0.0100 +3QH C17 N21 SINGLE n 1.463 0.0124 1.463 0.0124 +3QH C18 C22 SINGLE y 1.384 0.0132 1.384 0.0132 +3QH C19 C23 DOUBLE y 1.384 0.0132 1.384 0.0132 +3QH C22 C24 DOUBLE y 1.382 0.0140 1.382 0.0140 +3QH C23 C24 SINGLE y 1.382 0.0140 1.382 0.0140 +3QH C24 C25 SINGLE n 1.505 0.0200 1.505 0.0200 +3QH C2 H2 SINGLE n 1.085 0.0150 0.941 0.0196 +3QH C3 H3 SINGLE n 1.085 0.0150 0.943 0.0200 +3QH C4 H4 SINGLE n 1.085 0.0150 0.938 0.0113 +3QH C8 H8 SINGLE n 1.085 0.0150 0.934 0.0100 +3QH N14 H141 SINGLE n 1.013 0.0120 0.889 0.0200 +3QH N14 H142 SINGLE n 1.013 0.0120 0.889 0.0200 +3QH C17 H17 SINGLE n 1.092 0.0100 0.997 0.0200 +3QH C18 H18 SINGLE n 1.085 0.0150 0.944 0.0143 +3QH C19 H19 SINGLE n 1.085 0.0150 0.944 0.0143 +3QH C20 H201 SINGLE n 1.092 0.0100 0.973 0.0157 +3QH C20 H202 SINGLE n 1.092 0.0100 0.973 0.0157 +3QH C20 H203 SINGLE n 1.092 0.0100 0.973 0.0157 +3QH N21 H21 SINGLE n 1.013 0.0120 0.877 0.0200 +3QH C22 H22 SINGLE n 1.085 0.0150 0.944 0.0143 +3QH C23 H23 SINGLE n 1.085 0.0150 0.944 0.0143 +3QH C25 H251 SINGLE n 1.092 0.0100 0.972 0.0144 +3QH C25 H252 SINGLE n 1.092 0.0100 0.972 0.0144 +3QH C25 H253 SINGLE n 1.092 0.0100 0.972 0.0144 loop_ _chem_comp_angle.comp_id @@ -126,80 +175,80 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3QH C2 C1 C4 119.045 1.50 -3QH C2 C1 C11 120.504 1.50 -3QH C4 C1 C11 120.451 1.50 -3QH C1 C2 C3 120.990 1.50 -3QH C1 C2 H2 119.693 1.50 -3QH C3 C2 H2 119.317 1.50 -3QH C2 C3 C6 120.587 1.50 -3QH C2 C3 H3 119.950 1.50 -3QH C6 C3 H3 119.463 1.50 -3QH C1 C4 C5 120.758 1.50 -3QH C1 C4 H4 119.710 1.50 -3QH C5 C4 H4 119.532 1.50 -3QH C4 C5 C6 119.485 1.50 -3QH C4 C5 C10 122.262 1.55 -3QH C6 C5 C10 118.254 1.50 -3QH C3 C6 C5 119.135 1.50 -3QH C3 C6 N7 117.613 1.50 -3QH C5 C6 N7 123.252 1.50 -3QH C6 N7 C8 117.106 1.50 -3QH N7 C8 C9 123.560 1.50 -3QH N7 C8 H8 118.309 1.50 -3QH C9 C8 H8 118.132 1.50 -3QH C8 C9 C10 119.139 1.92 -3QH C8 C9 C13 118.441 2.99 -3QH C10 C9 C13 122.420 2.04 -3QH C5 C10 C9 118.690 1.50 -3QH C5 C10 N21 120.627 1.66 -3QH C9 C10 N21 120.683 2.22 -3QH C1 C11 N12 177.968 1.50 -3QH C9 C13 N14 117.742 1.50 -3QH C9 C13 O15 120.569 1.50 -3QH N14 C13 O15 121.689 1.50 -3QH C13 N14 H141 120.236 2.75 -3QH C13 N14 H142 120.236 2.75 -3QH H141 N14 H142 119.529 2.83 -3QH C17 C16 C18 120.889 1.50 -3QH C17 C16 C19 120.889 1.50 -3QH C18 C16 C19 118.222 1.50 -3QH C16 C17 C20 111.075 1.69 -3QH C16 C17 N21 112.106 2.40 -3QH C16 C17 H17 108.210 1.50 -3QH C20 C17 N21 108.934 1.50 -3QH C20 C17 H17 108.588 1.50 -3QH N21 C17 H17 108.386 1.77 -3QH C16 C18 C22 120.821 1.50 -3QH C16 C18 H18 119.588 1.50 -3QH C22 C18 H18 119.591 1.50 -3QH C16 C19 C23 120.821 1.50 -3QH C16 C19 H19 119.588 1.50 -3QH C23 C19 H19 119.591 1.50 -3QH C17 C20 H201 109.657 1.50 -3QH C17 C20 H202 109.657 1.50 -3QH C17 C20 H203 109.657 1.50 -3QH H201 C20 H202 109.407 1.50 -3QH H201 C20 H203 109.407 1.50 -3QH H202 C20 H203 109.407 1.50 -3QH C10 N21 C17 120.678 3.00 -3QH C10 N21 H21 115.893 3.00 -3QH C17 N21 H21 112.295 3.00 -3QH C18 C22 C24 121.185 1.50 -3QH C18 C22 H22 119.539 1.50 -3QH C24 C22 H22 119.277 1.50 -3QH C19 C23 C24 121.185 1.50 -3QH C19 C23 H23 119.539 1.50 -3QH C24 C23 H23 119.277 1.50 -3QH C22 C24 C23 117.766 1.50 -3QH C22 C24 C25 121.117 1.50 -3QH C23 C24 C25 121.117 1.50 -3QH C24 C25 H251 109.567 1.50 -3QH C24 C25 H252 109.567 1.50 -3QH C24 C25 H253 109.567 1.50 -3QH H251 C25 H252 109.348 1.50 -3QH H251 C25 H253 109.348 1.50 -3QH H252 C25 H253 109.348 1.50 +3QH C2 C1 C4 120.253 1.50 +3QH C2 C1 C11 119.456 1.50 +3QH C4 C1 C11 120.291 1.50 +3QH C1 C2 C3 120.207 1.50 +3QH C1 C2 H2 120.224 1.50 +3QH C3 C2 H2 119.568 1.50 +3QH C2 C3 C6 120.465 1.50 +3QH C2 C3 H3 119.910 1.50 +3QH C6 C3 H3 119.624 1.50 +3QH C1 C4 C5 120.617 1.50 +3QH C1 C4 H4 119.900 1.50 +3QH C5 C4 H4 119.483 1.50 +3QH C4 C5 C6 119.167 1.50 +3QH C4 C5 C10 122.456 2.12 +3QH C6 C5 C10 118.377 1.50 +3QH C3 C6 C5 119.293 1.50 +3QH C3 C6 N7 117.434 1.50 +3QH C5 C6 N7 123.273 1.50 +3QH C6 N7 C8 117.055 1.50 +3QH N7 C8 C9 123.897 1.50 +3QH N7 C8 H8 117.870 1.50 +3QH C9 C8 H8 118.233 1.50 +3QH C8 C9 C10 117.947 1.50 +3QH C8 C9 C13 118.888 3.00 +3QH C10 C9 C13 123.165 3.00 +3QH C5 C10 C9 119.452 3.00 +3QH C5 C10 N21 120.837 3.00 +3QH C9 C10 N21 119.711 3.00 +3QH C1 C11 N12 180.000 3.00 +3QH C9 C13 N14 117.636 1.50 +3QH C9 C13 O15 120.498 1.80 +3QH N14 C13 O15 121.866 1.50 +3QH C13 N14 H141 120.142 3.00 +3QH C13 N14 H142 120.142 3.00 +3QH H141 N14 H142 119.717 3.00 +3QH C17 C16 C18 120.866 1.50 +3QH C17 C16 C19 120.866 1.50 +3QH C18 C16 C19 118.268 1.50 +3QH C16 C17 C20 111.115 2.88 +3QH C16 C17 N21 112.204 3.00 +3QH C16 C17 H17 108.090 1.50 +3QH C20 C17 N21 108.939 3.00 +3QH C20 C17 H17 108.653 1.70 +3QH N21 C17 H17 107.849 1.50 +3QH C16 C18 C22 120.762 1.50 +3QH C16 C18 H18 119.613 1.50 +3QH C22 C18 H18 119.625 1.50 +3QH C16 C19 C23 120.762 1.50 +3QH C16 C19 H19 119.613 1.50 +3QH C23 C19 H19 119.625 1.50 +3QH C17 C20 H201 109.677 1.50 +3QH C17 C20 H202 109.677 1.50 +3QH C17 C20 H203 109.677 1.50 +3QH H201 C20 H202 109.412 1.50 +3QH H201 C20 H203 109.412 1.50 +3QH H202 C20 H203 109.412 1.50 +3QH C10 N21 C17 127.100 3.00 +3QH C10 N21 H21 116.850 3.00 +3QH C17 N21 H21 116.050 3.00 +3QH C18 C22 C24 121.184 1.50 +3QH C18 C22 H22 119.533 1.50 +3QH C24 C22 H22 119.283 1.50 +3QH C19 C23 C24 121.184 1.50 +3QH C19 C23 H23 119.533 1.50 +3QH C24 C23 H23 119.283 1.50 +3QH C22 C24 C23 117.841 1.50 +3QH C22 C24 C25 121.079 1.75 +3QH C23 C24 C25 121.079 1.75 +3QH C24 C25 H251 109.565 1.50 +3QH C24 C25 H252 109.565 1.50 +3QH C24 C25 H253 109.565 1.50 +3QH H251 C25 H252 109.334 1.91 +3QH H251 C25 H253 109.334 1.91 +3QH H252 C25 H253 109.334 1.91 loop_ _chem_comp_tor.comp_id @@ -211,31 +260,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3QH const_39 C11 C1 C2 C3 180.000 10.0 2 -3QH other_tor_1 N12 C11 C1 C2 90.000 10.0 1 -3QH const_55 C11 C1 C4 C5 180.000 10.0 2 -3QH sp2_sp2_11 O15 C13 N14 H141 0.000 5.0 2 -3QH sp2_sp3_1 C18 C16 C17 C20 150.000 10.0 6 -3QH const_19 C17 C16 C18 C22 180.000 10.0 2 -3QH const_63 C17 C16 C19 C23 180.000 10.0 2 -3QH sp3_sp3_4 N21 C17 C20 H201 60.000 10.0 3 -3QH sp2_sp3_8 C10 N21 C17 C20 120.000 10.0 6 -3QH const_21 C16 C18 C22 C24 0.000 10.0 2 -3QH const_33 C16 C19 C23 C24 0.000 10.0 2 -3QH const_41 C1 C2 C3 C6 0.000 10.0 2 -3QH const_26 C18 C22 C24 C25 180.000 10.0 2 -3QH const_30 C19 C23 C24 C25 180.000 10.0 2 -3QH sp2_sp3_13 C22 C24 C25 H251 150.000 10.0 6 -3QH const_45 C2 C3 C6 C5 0.000 10.0 2 -3QH const_49 C1 C4 C5 C6 0.000 10.0 2 -3QH const_sp2_sp2_1 C4 C5 C6 C3 0.000 5.0 2 -3QH const_60 N21 C10 C5 C4 0.000 10.0 2 -3QH const_sp2_sp2_6 C3 C6 N7 C8 180.000 5.0 2 -3QH const_sp2_sp2_7 C9 C8 N7 C6 0.000 5.0 2 -3QH const_10 N7 C8 C9 C13 180.000 10.0 2 -3QH sp2_sp2_1 N14 C13 C9 C8 180.000 5.0 2 -3QH const_16 N21 C10 C9 C13 0.000 10.0 2 -3QH sp2_sp2_5 C5 C10 N21 C17 180.000 5.0 2 +3QH const_0 C11 C1 C2 C3 180.000 0.0 1 +3QH const_1 C11 C1 C4 C5 180.000 0.0 1 +3QH sp2_sp2_1 O15 C13 N14 H141 0.000 5.0 2 +3QH sp2_sp3_1 C18 C16 C17 C20 150.000 20.0 6 +3QH const_2 C17 C16 C18 C22 180.000 0.0 1 +3QH const_3 C17 C16 C19 C23 180.000 0.0 1 +3QH sp3_sp3_1 N21 C17 C20 H201 60.000 10.0 3 +3QH sp2_sp3_2 C10 N21 C17 C20 120.000 20.0 6 +3QH const_4 C16 C18 C22 C24 0.000 0.0 1 +3QH const_5 C16 C19 C23 C24 0.000 0.0 1 +3QH const_6 C1 C2 C3 C6 0.000 0.0 1 +3QH const_7 C18 C22 C24 C25 180.000 0.0 1 +3QH const_8 C19 C23 C24 C25 180.000 0.0 1 +3QH sp2_sp3_3 C22 C24 C25 H251 150.000 20.0 6 +3QH const_9 C2 C3 C6 C5 0.000 0.0 1 +3QH const_10 C1 C4 C5 C6 0.000 0.0 1 +3QH const_11 C4 C5 C6 C3 0.000 0.0 1 +3QH const_12 N21 C10 C5 C4 0.000 0.0 1 +3QH const_13 C3 C6 N7 C8 180.000 0.0 1 +3QH const_14 C9 C8 N7 C6 0.000 0.0 1 +3QH const_15 N7 C8 C9 C13 180.000 0.0 1 +3QH sp2_sp2_2 N14 C13 C9 C8 180.000 5.0 2 +3QH const_16 N21 C10 C9 C13 0.000 0.0 1 +3QH sp2_sp2_3 C5 C10 N21 C17 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -252,43 +300,77 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3QH plan-1 C1 0.020 -3QH plan-1 C10 0.020 -3QH plan-1 C11 0.020 -3QH plan-1 C13 0.020 -3QH plan-1 C2 0.020 -3QH plan-1 C3 0.020 -3QH plan-1 C4 0.020 -3QH plan-1 C5 0.020 -3QH plan-1 C6 0.020 -3QH plan-1 C8 0.020 -3QH plan-1 C9 0.020 -3QH plan-1 H2 0.020 -3QH plan-1 H3 0.020 -3QH plan-1 H4 0.020 -3QH plan-1 H8 0.020 -3QH plan-1 N21 0.020 -3QH plan-1 N7 0.020 -3QH plan-2 C16 0.020 -3QH plan-2 C17 0.020 -3QH plan-2 C18 0.020 -3QH plan-2 C19 0.020 -3QH plan-2 C22 0.020 -3QH plan-2 C23 0.020 -3QH plan-2 C24 0.020 -3QH plan-2 C25 0.020 -3QH plan-2 H18 0.020 -3QH plan-2 H19 0.020 -3QH plan-2 H22 0.020 -3QH plan-2 H23 0.020 -3QH plan-3 C13 0.020 -3QH plan-3 C9 0.020 -3QH plan-3 N14 0.020 -3QH plan-3 O15 0.020 -3QH plan-4 C13 0.020 -3QH plan-4 H141 0.020 -3QH plan-4 H142 0.020 -3QH plan-4 N14 0.020 +3QH plan-1 C1 0.020 +3QH plan-1 C10 0.020 +3QH plan-1 C11 0.020 +3QH plan-1 C2 0.020 +3QH plan-1 C3 0.020 +3QH plan-1 C4 0.020 +3QH plan-1 C5 0.020 +3QH plan-1 C6 0.020 +3QH plan-1 H2 0.020 +3QH plan-1 H3 0.020 +3QH plan-1 H4 0.020 +3QH plan-1 N7 0.020 +3QH plan-2 C16 0.020 +3QH plan-2 C17 0.020 +3QH plan-2 C18 0.020 +3QH plan-2 C19 0.020 +3QH plan-2 C22 0.020 +3QH plan-2 C23 0.020 +3QH plan-2 C24 0.020 +3QH plan-2 C25 0.020 +3QH plan-2 H18 0.020 +3QH plan-2 H19 0.020 +3QH plan-2 H22 0.020 +3QH plan-2 H23 0.020 +3QH plan-3 C10 0.020 +3QH plan-3 C13 0.020 +3QH plan-3 C3 0.020 +3QH plan-3 C4 0.020 +3QH plan-3 C5 0.020 +3QH plan-3 C6 0.020 +3QH plan-3 C8 0.020 +3QH plan-3 C9 0.020 +3QH plan-3 H8 0.020 +3QH plan-3 N21 0.020 +3QH plan-3 N7 0.020 +3QH plan-4 C13 0.020 +3QH plan-4 C9 0.020 +3QH plan-4 N14 0.020 +3QH plan-4 O15 0.020 +3QH plan-5 C13 0.020 +3QH plan-5 H141 0.020 +3QH plan-5 H142 0.020 +3QH plan-5 N14 0.020 +3QH plan-6 C10 0.020 +3QH plan-6 C17 0.020 +3QH plan-6 H21 0.020 +3QH plan-6 N21 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3QH ring-1 C1 YES +3QH ring-1 C2 YES +3QH ring-1 C3 YES +3QH ring-1 C4 YES +3QH ring-1 C5 YES +3QH ring-1 C6 YES +3QH ring-2 C16 YES +3QH ring-2 C18 YES +3QH ring-2 C19 YES +3QH ring-2 C22 YES +3QH ring-2 C23 YES +3QH ring-2 C24 YES +3QH ring-3 C5 YES +3QH ring-3 C6 YES +3QH ring-3 N7 YES +3QH ring-3 C8 YES +3QH ring-3 C9 YES +3QH ring-3 C10 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -296,19 +378,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3QH InChI InChI 1.03 InChI=1S/C20H18N4O/c1-12-3-6-15(7-4-12)13(2)24-19-16-9-14(10-21)5-8-18(16)23-11-17(19)20(22)25/h3-9,11,13H,1-2H3,(H2,22,25)(H,23,24)/t13-/m1/s1 -3QH InChIKey InChI 1.03 STFKVULAQFVZBR-CYBMUJFWSA-N -3QH SMILES_CANONICAL CACTVS 3.385 C[C@@H](Nc1c(cnc2ccc(cc12)C#N)C(N)=O)c3ccc(C)cc3 -3QH SMILES CACTVS 3.385 C[CH](Nc1c(cnc2ccc(cc12)C#N)C(N)=O)c3ccc(C)cc3 -3QH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 Cc1ccc(cc1)[C@@H](C)Nc2c3cc(ccc3ncc2C(=O)N)C#N -3QH SMILES "OpenEye OEToolkits" 1.7.6 Cc1ccc(cc1)C(C)Nc2c3cc(ccc3ncc2C(=O)N)C#N +3QH InChI InChI 1.03 "InChI=1S/C20H18N4O/c1-12-3-6-15(7-4-12)13(2)24-19-16-9-14(10-21)5-8-18(16)23-11-17(19)20(22)25/h3-9,11,13H,1-2H3,(H2,22,25)(H,23,24)/t13-/m1/s1" +3QH InChIKey InChI 1.03 STFKVULAQFVZBR-CYBMUJFWSA-N +3QH SMILES_CANONICAL CACTVS 3.385 "C[C@@H](Nc1c(cnc2ccc(cc12)C#N)C(N)=O)c3ccc(C)cc3" +3QH SMILES CACTVS 3.385 "C[CH](Nc1c(cnc2ccc(cc12)C#N)C(N)=O)c3ccc(C)cc3" +3QH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)[C@@H](C)Nc2c3cc(ccc3ncc2C(=O)N)C#N" +3QH SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)C(C)Nc2c3cc(ccc3ncc2C(=O)N)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3QH acedrg 243 "dictionary generator" -3QH acedrg_database 11 "data source" -3QH rdkit 2017.03.2 "Chemoinformatics tool" -3QH refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3QH acedrg 326 "dictionary generator" +3QH acedrg_database 12 "data source" +3QH rdkit 2023.03.3 "Chemoinformatics tool" +3QH servalcat 0.4.120 'optimization tool' diff --git a/3/3QV.cif b/3/3QV.cif index 1dfab16c1..78683ef7a 100644 --- a/3/3QV.cif +++ b/3/3QV.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,68 +7,94 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3QV 3QV 7-hydroxy-2-oxo-2H-chromene-3-carbonitrile NON-POLYMER 19 14 . -# +3QV 3QV 7-hydroxy-2-oxo-2H-chromene-3-carbonitrile NON-POLYMER 19 14 . + data_comp_3QV -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3QV C1 C CR6 0 -2.892 60.168 -12.143 -3QV N1 N NSP 0 0.229 67.086 -12.602 -3QV O1 O OH1 0 -3.673 59.038 -12.125 -3QV C2 C CR16 0 -1.534 60.080 -11.812 -3QV O2 O O 0 -3.174 65.870 -13.214 -3QV C3 C CR16 0 -0.747 61.202 -11.828 -3QV O3 O O2 0 -3.234 63.709 -12.847 -3QV C4 C CR66 0 -1.281 62.464 -12.174 -3QV C5 C CR16 0 -0.526 63.677 -12.213 -3QV C6 C CR6 0 -1.118 64.875 -12.561 -3QV C7 C CSP 0 -0.374 66.108 -12.606 -3QV C8 C CR6 0 -2.536 64.898 -12.895 -3QV C9 C CR66 0 -2.640 62.514 -12.498 -3QV C10 C CR16 0 -3.458 61.392 -12.490 -3QV HO1 H H 0 -3.331 58.275 -12.334 -3QV H2 H H 0 -1.162 59.247 -11.579 -3QV H3 H H 0 0.164 61.130 -11.603 -3QV H5 H H 0 0.394 63.653 -11.995 -3QV H10 H H 0 -4.370 61.458 -12.714 +3QV C1 C1 C CR6 0 -2.794 60.126 -12.255 +3QV N1 N1 N NSP 0 0.088 67.130 -12.574 +3QV O1 O1 O OH1 0 -3.574 59.019 -12.243 +3QV C2 C2 C CR16 0 -1.405 60.048 -12.082 +3QV O2 O2 O O 0 -3.256 65.878 -12.854 +3QV C3 C3 C CR16 0 -0.642 61.183 -12.098 +3QV O3 O3 O O 0 -3.254 63.693 -12.647 +3QV C4 C4 C CR66 0 -1.229 62.447 -12.288 +3QV C5 C5 C CR16 0 -0.501 63.673 -12.317 +3QV C6 C6 C CR6 0 -1.141 64.863 -12.506 +3QV C7 C7 C CSP 0 -0.457 66.125 -12.544 +3QV C8 C8 C CR6 0 -2.584 64.889 -12.681 +3QV C9 C9 C CR66 0 -2.609 62.491 -12.457 +3QV C10 C10 C CR16 0 -3.405 61.361 -12.445 +3QV HO1 HO1 H H 0 -3.144 58.284 -12.122 +3QV H2 H2 H H 0 -0.996 59.210 -11.954 +3QV H3 H3 H H 0 0.288 61.117 -11.981 +3QV H5 H5 H H 0 0.435 63.656 -12.204 +3QV H10 H10 H H 0 -4.337 61.426 -12.562 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3QV C1 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(OH){1|C<3>,1|H<1>,1|O<2>} +3QV N1 N(CC[6a]) +3QV O1 O(C[6a]C[6a]2)(H) +3QV C2 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +3QV O2 O(C[6a]C[6a]O[6a]) +3QV C3 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|O<2>} +3QV O3 O[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O){1|C<2>,1|H<1>,3|C<3>} +3QV C4 C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)2{1|C<2>,2|C<3>,2|H<1>} +3QV C5 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>} +3QV C6 C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CN){2|C<3>} +3QV C7 C(C[6a]C[6a]2)(N) +3QV C8 C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|H<1>,2|C<3>} +3QV C9 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(O[6a]C[6a]){1|O<1>,1|O<2>,2|C<3>,2|H<1>} +3QV C10 C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(H){1|H<1>,3|C<3>} +3QV HO1 H(OC[6a]) +3QV H2 H(C[6a]C[6a]2) +3QV H3 H(C[6a]C[6a,6a]C[6a]) +3QV H5 H(C[6a]C[6a,6a]C[6a]) +3QV H10 H(C[6a]C[6a,6a]C[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3QV C1 C10 DOUBLE y 1.388 0.0100 1.388 0.0100 -3QV C1 O1 SINGLE n 1.374 0.0155 1.374 0.0155 -3QV C1 C2 SINGLE y 1.397 0.0100 1.397 0.0100 -3QV N1 C7 TRIPLE n 1.149 0.0200 1.149 0.0200 -3QV C2 C3 DOUBLE y 1.367 0.0100 1.367 0.0100 -3QV O2 C8 DOUBLE n 1.205 0.0100 1.205 0.0100 -3QV C3 C4 SINGLE y 1.408 0.0132 1.408 0.0132 -3QV O3 C8 SINGLE y 1.377 0.0104 1.377 0.0104 -3QV O3 C9 SINGLE y 1.377 0.0100 1.377 0.0100 -3QV C4 C9 DOUBLE y 1.392 0.0100 1.392 0.0100 -3QV C4 C5 SINGLE y 1.415 0.0191 1.415 0.0191 -3QV C5 C6 DOUBLE y 1.378 0.0100 1.378 0.0100 -3QV C6 C8 SINGLE y 1.447 0.0174 1.447 0.0174 -3QV C6 C7 SINGLE n 1.440 0.0102 1.440 0.0102 -3QV C9 C10 SINGLE y 1.384 0.0105 1.384 0.0105 -3QV O1 HO1 SINGLE n 0.966 0.0059 0.861 0.0200 -3QV C2 H2 SINGLE n 1.082 0.0130 0.941 0.0131 -3QV C3 H3 SINGLE n 1.082 0.0130 0.941 0.0200 -3QV C5 H5 SINGLE n 1.082 0.0130 0.945 0.0200 -3QV C10 H10 SINGLE n 1.082 0.0130 0.942 0.0200 +3QV C1 C10 DOUBLE y 1.390 0.0100 1.390 0.0100 +3QV C1 O1 SINGLE n 1.351 0.0100 1.351 0.0100 +3QV C1 C2 SINGLE y 1.400 0.0100 1.400 0.0100 +3QV N1 C7 TRIPLE n 1.143 0.0104 1.143 0.0104 +3QV C2 C3 DOUBLE y 1.368 0.0100 1.368 0.0100 +3QV O2 C8 DOUBLE n 1.208 0.0100 1.208 0.0100 +3QV C3 C4 SINGLE y 1.407 0.0124 1.407 0.0124 +3QV O3 C8 SINGLE y 1.372 0.0100 1.372 0.0100 +3QV O3 C9 SINGLE y 1.377 0.0100 1.377 0.0100 +3QV C4 C9 DOUBLE y 1.392 0.0100 1.392 0.0100 +3QV C4 C5 SINGLE y 1.426 0.0115 1.426 0.0115 +3QV C5 C6 DOUBLE y 1.365 0.0117 1.365 0.0117 +3QV C6 C8 SINGLE y 1.454 0.0148 1.454 0.0148 +3QV C6 C7 SINGLE n 1.436 0.0100 1.436 0.0100 +3QV C9 C10 SINGLE y 1.382 0.0100 1.382 0.0100 +3QV O1 HO1 SINGLE n 0.966 0.0059 0.858 0.0200 +3QV C2 H2 SINGLE n 1.085 0.0150 0.941 0.0134 +3QV C3 H3 SINGLE n 1.085 0.0150 0.940 0.0162 +3QV C5 H5 SINGLE n 1.085 0.0150 0.942 0.0200 +3QV C10 H10 SINGLE n 1.085 0.0150 0.941 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -77,36 +102,37 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3QV C10 C1 O1 119.864 3.00 -3QV C10 C1 C2 120.272 1.50 -3QV O1 C1 C2 119.864 3.00 -3QV C1 O1 HO1 120.000 3.00 -3QV C1 C2 C3 120.128 1.50 -3QV C1 C2 H2 119.818 1.50 -3QV C3 C2 H2 120.054 1.50 -3QV C2 C3 C4 121.131 1.50 -3QV C2 C3 H3 119.398 1.50 -3QV C4 C3 H3 119.471 1.50 -3QV C8 O3 C9 122.468 1.50 -3QV C3 C4 C9 117.507 1.50 -3QV C3 C4 C5 124.425 1.50 -3QV C9 C4 C5 118.068 1.50 -3QV C4 C5 C6 120.553 1.50 -3QV C4 C5 H5 119.377 1.50 -3QV C6 C5 H5 120.070 1.50 -3QV C5 C6 C8 119.696 2.06 -3QV C5 C6 C7 122.181 1.50 -3QV C8 C6 C7 118.123 3.00 -3QV N1 C7 C6 177.968 1.50 -3QV O2 C8 O3 115.729 1.50 -3QV O2 C8 C6 125.526 1.50 -3QV O3 C8 C6 118.745 2.65 -3QV O3 C9 C4 120.470 1.50 -3QV O3 C9 C10 116.533 1.50 -3QV C4 C9 C10 122.997 1.50 -3QV C1 C10 C9 117.970 1.50 -3QV C1 C10 H10 121.031 1.50 -3QV C9 C10 H10 120.995 1.50 +3QV C10 C1 O1 120.920 3.00 +3QV C10 C1 C2 120.214 1.50 +3QV O1 C1 C2 118.866 3.00 +3QV C1 O1 HO1 110.465 3.00 +3QV C1 C2 C3 120.192 1.50 +3QV C1 C2 H2 119.716 1.50 +3QV C3 C2 H2 120.092 1.50 +3QV C2 C3 C4 121.075 1.50 +3QV C2 C3 H3 119.420 1.50 +3QV C4 C3 H3 119.505 1.50 +3QV C8 O3 C9 122.520 1.50 +3QV C3 C4 C9 117.532 1.50 +3QV C3 C4 C5 124.153 1.50 +3QV C9 C4 C5 118.315 1.50 +3QV C4 C5 C6 120.825 1.50 +3QV C4 C5 H5 119.330 1.50 +3QV C6 C5 H5 119.845 1.50 +3QV C5 C6 C8 119.922 1.50 +3QV C5 C6 C7 123.103 2.79 +3QV C8 C6 C7 116.976 1.57 +3QV N1 C7 C6 180.000 3.00 +3QV O2 C8 O3 116.405 1.50 +3QV O2 C8 C6 125.739 1.50 +3QV O3 C8 C6 117.856 1.50 +3QV O3 C9 C4 120.562 1.50 +3QV O3 C9 C10 116.465 1.50 +3QV C4 C9 C10 122.973 1.50 +3QV C1 C10 C9 118.013 1.50 +3QV C1 C10 H10 121.042 1.50 +3QV C9 C10 H10 120.945 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -117,60 +143,86 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3QV const_sp2_sp2_3 O1 C1 C10 C9 180.000 5.0 2 -3QV sp2_sp2_1 C10 C1 O1 HO1 180.000 5.0 2 -3QV const_37 O1 C1 C2 C3 180.000 10.0 2 -3QV const_sp2_sp2_6 C1 C10 C9 O3 180.000 5.0 2 -3QV const_17 C1 C2 C3 C4 0.000 10.0 2 -3QV const_13 C2 C3 C4 C9 0.000 10.0 2 -3QV const_22 O2 C8 O3 C9 180.000 10.0 2 -3QV const_39 C4 C9 O3 C8 0.000 10.0 2 -3QV const_10 C3 C4 C9 O3 180.000 10.0 2 -3QV const_33 C3 C4 C5 C6 180.000 10.0 2 -3QV const_28 C4 C5 C6 C7 180.000 10.0 2 -3QV other_tor_1 N1 C7 C6 C5 90.000 10.0 1 -3QV const_26 C7 C6 C8 O2 0.000 10.0 2 +3QV const_0 O1 C1 C10 C9 180.000 0.0 1 +3QV sp2_sp2_1 C10 C1 O1 HO1 180.000 5.0 2 +3QV const_1 O1 C1 C2 C3 180.000 0.0 1 +3QV const_2 C1 C10 C9 O3 180.000 0.0 1 +3QV const_3 C1 C2 C3 C4 0.000 0.0 1 +3QV const_4 C2 C3 C4 C9 0.000 0.0 1 +3QV const_5 O2 C8 O3 C9 180.000 0.0 1 +3QV const_6 C4 C9 O3 C8 0.000 0.0 1 +3QV const_7 C3 C4 C9 O3 180.000 0.0 1 +3QV const_8 C3 C4 C5 C6 180.000 0.0 1 +3QV const_9 C4 C5 C6 C7 180.000 0.0 1 +3QV const_10 C7 C6 C8 O2 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3QV plan-1 C1 0.020 -3QV plan-1 C10 0.020 -3QV plan-1 C2 0.020 -3QV plan-1 C3 0.020 -3QV plan-1 C4 0.020 -3QV plan-1 C5 0.020 -3QV plan-1 C6 0.020 -3QV plan-1 C7 0.020 -3QV plan-1 C8 0.020 -3QV plan-1 C9 0.020 -3QV plan-1 H10 0.020 -3QV plan-1 H2 0.020 -3QV plan-1 H3 0.020 -3QV plan-1 H5 0.020 -3QV plan-1 O1 0.020 -3QV plan-1 O2 0.020 -3QV plan-1 O3 0.020 +3QV plan-1 C1 0.020 +3QV plan-1 C10 0.020 +3QV plan-1 C2 0.020 +3QV plan-1 C3 0.020 +3QV plan-1 C4 0.020 +3QV plan-1 C5 0.020 +3QV plan-1 C9 0.020 +3QV plan-1 H10 0.020 +3QV plan-1 H2 0.020 +3QV plan-1 H3 0.020 +3QV plan-1 O1 0.020 +3QV plan-1 O3 0.020 +3QV plan-2 C10 0.020 +3QV plan-2 C3 0.020 +3QV plan-2 C4 0.020 +3QV plan-2 C5 0.020 +3QV plan-2 C6 0.020 +3QV plan-2 C7 0.020 +3QV plan-2 C8 0.020 +3QV plan-2 C9 0.020 +3QV plan-2 H5 0.020 +3QV plan-2 O2 0.020 +3QV plan-2 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3QV ring-1 C1 YES +3QV ring-1 C2 YES +3QV ring-1 C3 YES +3QV ring-1 C4 YES +3QV ring-1 C9 YES +3QV ring-1 C10 YES +3QV ring-2 O3 YES +3QV ring-2 C4 YES +3QV ring-2 C5 YES +3QV ring-2 C6 YES +3QV ring-2 C8 YES +3QV ring-2 C9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3QV SMILES ACDLabs 12.01 N#CC1=Cc2c(OC1=O)cc(O)cc2 -3QV SMILES_CANONICAL CACTVS 3.370 Oc1ccc2C=C(C#N)C(=O)Oc2c1 -3QV SMILES CACTVS 3.370 Oc1ccc2C=C(C#N)C(=O)Oc2c1 -3QV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 c1cc2c(cc1O)OC(=O)C(=C2)C#N -3QV SMILES "OpenEye OEToolkits" 1.7.0 c1cc2c(cc1O)OC(=O)C(=C2)C#N -3QV InChI InChI 1.03 InChI=1S/C10H5NO3/c11-5-7-3-6-1-2-8(12)4-9(6)14-10(7)13/h1-4,12H -3QV InChIKey InChI 1.03 IJQYTHQDUDCJEQ-UHFFFAOYSA-N +3QV SMILES ACDLabs 12.01 "N#CC1=Cc2c(OC1=O)cc(O)cc2" +3QV SMILES_CANONICAL CACTVS 3.370 "Oc1ccc2C=C(C#N)C(=O)Oc2c1" +3QV SMILES CACTVS 3.370 "Oc1ccc2C=C(C#N)C(=O)Oc2c1" +3QV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1O)OC(=O)C(=C2)C#N" +3QV SMILES "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1O)OC(=O)C(=C2)C#N" +3QV InChI InChI 1.03 "InChI=1S/C10H5NO3/c11-5-7-3-6-1-2-8(12)4-9(6)14-10(7)13/h1-4,12H" +3QV InChIKey InChI 1.03 IJQYTHQDUDCJEQ-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3QV acedrg 243 "dictionary generator" -3QV acedrg_database 11 "data source" -3QV rdkit 2017.03.2 "Chemoinformatics tool" -3QV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3QV acedrg 326 "dictionary generator" +3QV acedrg_database 12 "data source" +3QV rdkit 2023.03.3 "Chemoinformatics tool" +3QV servalcat 0.4.120 'optimization tool' diff --git a/3/3RQ.cif b/3/3RQ.cif index 217246126..85c142f48 100644 --- a/3/3RQ.cif +++ b/3/3RQ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,95 +7,134 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3RQ 3RQ 4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile NON-POLYMER 32 22 . -# +3RQ 3RQ "4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" NON-POLYMER 32 22 . + data_comp_3RQ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3RQ N1 N NRD6 0 17.522 -2.266 49.794 -3RQ N3 N NR5 0 17.500 0.090 49.206 -3RQ C4 C CR6 0 12.609 -1.746 51.134 -3RQ C5 C CR16 0 11.404 -1.612 51.811 -3RQ C6 C CR6 0 11.423 -1.348 53.165 -3RQ C7 C CH3 0 13.263 -1.837 56.086 -3RQ C8 C CR6 0 15.118 -1.765 51.074 -3RQ C10 C CH3 0 17.409 -4.596 50.455 -3RQ C13 C CR5 0 15.579 0.693 50.179 -3RQ C15 C CSP 0 14.486 1.493 50.616 -3RQ C2 C CR16 0 13.819 -1.351 53.169 -3RQ C14 C CR15 0 16.654 1.142 49.434 -3RQ C12 C CR56 0 15.773 -0.704 50.421 -3RQ C3 C CR6 0 13.832 -1.619 51.794 -3RQ C1 C CR6 0 12.628 -1.217 53.859 -3RQ C11 C CR56 0 16.991 -1.033 49.791 -3RQ C9 C CR6 0 16.835 -3.216 50.439 -3RQ N4 N NSP 0 13.570 2.106 50.953 -3RQ N2 N NRD6 0 15.668 -3.004 51.069 -3RQ O1 O O2 0 12.582 -0.953 55.198 -3RQ CL2 CL CL 0 12.550 -2.079 49.428 -3RQ CL1 CL CL 0 9.923 -1.179 54.013 -3RQ HN3 H H 0 18.256 0.134 48.752 -3RQ H5 H H 0 10.588 -1.699 51.356 -3RQ H7 H H 0 14.221 -1.701 56.005 -3RQ H7A H H 0 13.046 -2.758 55.862 -3RQ H7B H H 0 12.986 -1.653 56.998 -3RQ H10 H H 0 16.811 -5.195 50.931 -3RQ H10A H H 0 18.272 -4.583 50.899 -3RQ H10B H H 0 17.521 -4.911 49.543 -3RQ H2 H H 0 14.639 -1.264 53.629 -3RQ H14 H H 0 16.801 2.018 49.125 +3RQ N1 N1 N N20 0 -2.284 1.267 2.494 +3RQ N3 N3 N NH1 0 -1.254 -0.509 3.740 +3RQ C4 C4 C CR6 0 -0.832 -0.100 -2.227 +3RQ C5 C5 C CR16 0 -0.136 -0.415 -3.380 +3RQ C6 C6 C CR6 0 1.216 -0.646 -3.304 +3RQ C7 C7 C CH3 0 4.119 -0.854 -1.057 +3RQ C8 C8 C CR6 0 -0.930 0.264 0.268 +3RQ C10 C10 C CH3 0 -3.236 3.004 1.118 +3RQ C13 C13 C CR5 0 -0.060 -1.479 2.114 +3RQ C15 C15 C CSP 0 0.818 -2.425 1.518 +3RQ C2 C2 C CR16 0 1.175 -0.295 -0.945 +3RQ C14 C14 C CR15 0 -0.388 -1.523 3.457 +3RQ C12 C12 C CR56 0 -0.748 -0.358 1.530 +3RQ C3 C3 C CR6 0 -0.212 -0.113 -0.978 +3RQ C1 C1 C CR6 0 1.907 -0.598 -2.093 +3RQ C11 C11 C CR56 0 -1.491 0.202 2.602 +3RQ C9 C9 C CR6 0 -2.355 1.805 1.278 +3RQ N4 N4 N NSP 0 1.524 -3.185 1.038 +3RQ N2 N2 N N20 0 -1.700 1.370 0.196 +3RQ O1 O1 O O 0 3.249 -0.852 -2.196 +3RQ CL2 CL2 CL CL 0 -2.543 0.151 -2.385 +3RQ CL1 CL1 CL CL 0 2.091 -1.009 -4.755 +3RQ HN3 HN3 H H 0 -1.596 -0.329 4.535 +3RQ H5 H5 H H 0 -0.578 -0.454 -4.208 +3RQ H7 H7 H H 0 4.105 0.020 -0.636 +3RQ H7A H7A H H 0 5.023 -1.061 -1.344 +3RQ H7B H7B H H 0 3.821 -1.526 -0.422 +3RQ H10 H10 H H 0 -2.896 3.564 0.404 +3RQ H10A H10A H H 0 -3.249 3.511 1.944 +3RQ H10B H10B H H 0 -4.136 2.717 0.902 +3RQ H2 H2 H H 0 1.610 -0.258 -0.109 +3RQ H14 H14 H H 0 -0.067 -2.153 4.075 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3RQ N1 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]C){1|H<1>,3|C<3>} +3RQ N3 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|C<2>,2|C<3>} +3RQ C4 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(Cl){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>} +3RQ C5 C[6a](C[6a]C[6a]Cl)2(H){1|O<2>,2|C<3>} +3RQ C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(Cl){1|Cl<1>,1|C<3>,1|H<1>} +3RQ C7 C(OC[6a])(H)3 +3RQ C8 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(N[6a]C[6a]){1|Cl<1>,1|C<2>,1|C<4>,1|H<1>,1|N<2>,1|N<3>,3|C<3>} +3RQ C10 C(C[6a]N[6a]2)(H)3 +3RQ C13 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN){1|C<3>,1|H<1>,2|N<2>} +3RQ C15 C(C[5a]C[5a,6a]C[5a])(N) +3RQ C2 C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(H){2|Cl<1>,1|N<2>,2|C<3>} +3RQ C14 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>} +3RQ C12 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]C){2|H<1>,3|C<3>} +3RQ C3 C[6a](C[6a]C[5a,6a]N[6a])(C[6a]C[6a]Cl)(C[6a]C[6a]H){1|H<1>,1|O<2>,4|C<3>} +3RQ C1 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(OC){1|H<1>,2|C<3>} +3RQ C11 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|N<2>} +3RQ C9 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(CH3){1|N<3>,2|C<3>} +3RQ N4 N(CC[5a]) +3RQ N2 N[6a](C[6a]C[5a,6a]C[6a])(C[6a]N[6a]C){4|C<3>} +3RQ O1 O(C[6a]C[6a]2)(CH3) +3RQ CL2 Cl(C[6a]C[6a]2) +3RQ CL1 Cl(C[6a]C[6a]2) +3RQ HN3 H(N[5a]C[5a,6a]C[5a]) +3RQ H5 H(C[6a]C[6a]2) +3RQ H7 H(CHHO) +3RQ H7A H(CHHO) +3RQ H7B H(CHHO) +3RQ H10 H(CC[6a]HH) +3RQ H10A H(CC[6a]HH) +3RQ H10B H(CC[6a]HH) +3RQ H2 H(C[6a]C[6a]2) +3RQ H14 H(C[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3RQ N1 C11 DOUBLE y 1.342 0.0100 1.342 0.0100 -3RQ N1 C9 SINGLE y 1.334 0.0100 1.334 0.0100 -3RQ N3 C14 SINGLE y 1.364 0.0124 1.364 0.0124 -3RQ N3 C11 SINGLE y 1.363 0.0100 1.363 0.0100 -3RQ C4 CL2 SINGLE n 1.738 0.0114 1.738 0.0114 -3RQ C4 C3 DOUBLE y 1.391 0.0100 1.391 0.0100 -3RQ C4 C5 SINGLE y 1.386 0.0100 1.386 0.0100 -3RQ C5 C6 DOUBLE y 1.376 0.0100 1.376 0.0100 -3RQ C6 C1 SINGLE y 1.392 0.0100 1.392 0.0100 -3RQ C6 CL1 SINGLE n 1.731 0.0100 1.731 0.0100 -3RQ C7 O1 SINGLE n 1.424 0.0117 1.424 0.0117 -3RQ C8 C12 DOUBLE y 1.403 0.0100 1.403 0.0100 -3RQ C8 N2 SINGLE y 1.349 0.0100 1.349 0.0100 -3RQ C8 C3 SINGLE n 1.480 0.0100 1.480 0.0100 -3RQ C10 C9 SINGLE n 1.494 0.0100 1.494 0.0100 -3RQ C13 C14 DOUBLE y 1.379 0.0200 1.379 0.0200 -3RQ C13 C12 SINGLE y 1.436 0.0137 1.436 0.0137 -3RQ C13 C15 SINGLE n 1.423 0.0100 1.423 0.0100 -3RQ C15 N4 TRIPLE n 1.149 0.0200 1.149 0.0200 -3RQ C2 C3 SINGLE y 1.397 0.0100 1.397 0.0100 -3RQ C2 C1 DOUBLE y 1.378 0.0100 1.378 0.0100 -3RQ C12 C11 SINGLE y 1.413 0.0133 1.413 0.0133 -3RQ C1 O1 SINGLE n 1.363 0.0100 1.363 0.0100 -3RQ C9 N2 DOUBLE y 1.336 0.0100 1.336 0.0100 -3RQ N3 HN3 SINGLE n 1.016 0.0100 0.883 0.0200 -3RQ C5 H5 SINGLE n 1.082 0.0130 0.938 0.0142 -3RQ C7 H7 SINGLE n 1.089 0.0100 0.971 0.0157 -3RQ C7 H7A SINGLE n 1.089 0.0100 0.971 0.0157 -3RQ C7 H7B SINGLE n 1.089 0.0100 0.971 0.0157 -3RQ C10 H10 SINGLE n 1.089 0.0100 0.971 0.0138 -3RQ C10 H10A SINGLE n 1.089 0.0100 0.971 0.0138 -3RQ C10 H10B SINGLE n 1.089 0.0100 0.971 0.0138 -3RQ C2 H2 SINGLE n 1.082 0.0130 0.944 0.0200 -3RQ C14 H14 SINGLE n 1.082 0.0130 0.941 0.0142 +3RQ N1 C11 DOUBLE y 1.334 0.0100 1.334 0.0100 +3RQ N1 C9 SINGLE y 1.334 0.0159 1.334 0.0159 +3RQ N3 C14 SINGLE y 1.365 0.0124 1.365 0.0124 +3RQ N3 C11 SINGLE y 1.363 0.0100 1.363 0.0100 +3RQ C4 CL2 SINGLE n 1.735 0.0131 1.735 0.0131 +3RQ C4 C3 DOUBLE y 1.391 0.0100 1.391 0.0100 +3RQ C4 C5 SINGLE y 1.385 0.0100 1.385 0.0100 +3RQ C5 C6 DOUBLE y 1.376 0.0101 1.376 0.0101 +3RQ C6 C1 SINGLE y 1.396 0.0100 1.396 0.0100 +3RQ C6 CL1 SINGLE n 1.732 0.0100 1.732 0.0100 +3RQ C7 O1 SINGLE n 1.424 0.0142 1.424 0.0142 +3RQ C8 C12 DOUBLE y 1.405 0.0157 1.405 0.0157 +3RQ C8 N2 SINGLE y 1.343 0.0148 1.343 0.0148 +3RQ C8 C3 SINGLE n 1.479 0.0100 1.479 0.0100 +3RQ C10 C9 SINGLE n 1.496 0.0100 1.496 0.0100 +3RQ C13 C14 DOUBLE y 1.385 0.0142 1.385 0.0142 +3RQ C13 C12 SINGLE y 1.436 0.0100 1.436 0.0100 +3RQ C13 C15 SINGLE n 1.421 0.0100 1.421 0.0100 +3RQ C15 N4 TRIPLE n 1.143 0.0100 1.143 0.0100 +3RQ C2 C3 SINGLE y 1.396 0.0100 1.396 0.0100 +3RQ C2 C1 DOUBLE y 1.386 0.0100 1.386 0.0100 +3RQ C12 C11 SINGLE y 1.419 0.0163 1.419 0.0163 +3RQ C1 O1 SINGLE n 1.360 0.0100 1.360 0.0100 +3RQ C9 N2 DOUBLE y 1.336 0.0124 1.336 0.0124 +3RQ N3 HN3 SINGLE n 1.013 0.0120 0.884 0.0200 +3RQ C5 H5 SINGLE n 1.085 0.0150 0.939 0.0167 +3RQ C7 H7 SINGLE n 1.092 0.0100 0.971 0.0159 +3RQ C7 H7A SINGLE n 1.092 0.0100 0.971 0.0159 +3RQ C7 H7B SINGLE n 1.092 0.0100 0.971 0.0159 +3RQ C10 H10 SINGLE n 1.092 0.0100 0.969 0.0178 +3RQ C10 H10A SINGLE n 1.092 0.0100 0.969 0.0178 +3RQ C10 H10B SINGLE n 1.092 0.0100 0.969 0.0178 +3RQ C2 H2 SINGLE n 1.085 0.0150 0.945 0.0165 +3RQ C14 H14 SINGLE n 1.085 0.0150 0.938 0.0112 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -104,61 +142,62 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3RQ C11 N1 C9 118.047 2.19 -3RQ C14 N3 C11 108.440 1.50 -3RQ C14 N3 HN3 125.658 1.67 -3RQ C11 N3 HN3 125.902 1.50 -3RQ CL2 C4 C3 120.235 1.50 -3RQ CL2 C4 C5 118.049 1.50 -3RQ C3 C4 C5 121.716 1.50 -3RQ C4 C5 C6 119.042 1.50 -3RQ C4 C5 H5 120.553 1.50 -3RQ C6 C5 H5 120.406 1.50 -3RQ C5 C6 C1 121.427 1.50 -3RQ C5 C6 CL1 119.321 1.50 -3RQ C1 C6 CL1 119.252 1.50 -3RQ O1 C7 H7 109.428 1.50 -3RQ O1 C7 H7A 109.428 1.50 -3RQ O1 C7 H7B 109.428 1.50 -3RQ H7 C7 H7A 109.509 1.50 -3RQ H7 C7 H7B 109.509 1.50 -3RQ H7A C7 H7B 109.509 1.50 -3RQ C12 C8 N2 119.269 1.50 -3RQ C12 C8 C3 123.861 1.50 -3RQ N2 C8 C3 116.871 1.50 -3RQ C9 C10 H10 109.546 1.50 -3RQ C9 C10 H10A 109.546 1.50 -3RQ C9 C10 H10B 109.546 1.50 -3RQ H10 C10 H10A 109.397 1.50 -3RQ H10 C10 H10B 109.397 1.50 -3RQ H10A C10 H10B 109.397 1.50 -3RQ C14 C13 C12 108.156 1.50 -3RQ C14 C13 C15 125.196 2.24 -3RQ C12 C13 C15 126.649 1.50 -3RQ C13 C15 N4 178.257 1.50 -3RQ C3 C2 C1 120.593 1.50 -3RQ C3 C2 H2 119.470 1.50 -3RQ C1 C2 H2 119.938 1.50 -3RQ N3 C14 C13 107.990 1.50 -3RQ N3 C14 H14 124.687 1.50 -3RQ C13 C14 H14 127.323 1.50 -3RQ C8 C12 C13 136.707 2.71 -3RQ C8 C12 C11 116.398 1.50 -3RQ C13 C12 C11 106.895 1.50 -3RQ C4 C3 C8 121.048 1.50 -3RQ C4 C3 C2 118.150 1.50 -3RQ C8 C3 C2 120.802 1.50 -3RQ C6 C1 C2 119.073 1.50 -3RQ C6 C1 O1 118.275 1.50 -3RQ C2 C1 O1 122.652 3.00 -3RQ N1 C11 N3 126.769 1.65 -3RQ N1 C11 C12 124.712 1.50 -3RQ N3 C11 C12 108.519 1.50 -3RQ N1 C9 C10 118.203 2.04 -3RQ N1 C9 N2 123.376 2.34 -3RQ C10 C9 N2 118.421 1.50 -3RQ C8 N2 C9 118.197 1.50 -3RQ C7 O1 C1 117.550 1.50 +3RQ C11 N1 C9 115.936 2.54 +3RQ C14 N3 C11 108.460 1.50 +3RQ C14 N3 HN3 126.012 1.50 +3RQ C11 N3 HN3 125.520 1.50 +3RQ CL2 C4 C3 120.265 1.50 +3RQ CL2 C4 C5 118.076 1.50 +3RQ C3 C4 C5 121.659 1.50 +3RQ C4 C5 C6 118.996 1.50 +3RQ C4 C5 H5 120.599 1.50 +3RQ C6 C5 H5 120.405 1.50 +3RQ C5 C6 C1 121.322 1.50 +3RQ C5 C6 CL1 119.415 1.50 +3RQ C1 C6 CL1 119.263 1.50 +3RQ O1 C7 H7 109.437 1.50 +3RQ O1 C7 H7A 109.437 1.50 +3RQ O1 C7 H7B 109.437 1.50 +3RQ H7 C7 H7A 109.501 1.55 +3RQ H7 C7 H7B 109.501 1.55 +3RQ H7A C7 H7B 109.501 1.55 +3RQ C12 C8 N2 119.370 1.50 +3RQ C12 C8 C3 123.811 1.50 +3RQ N2 C8 C3 116.819 1.50 +3RQ C9 C10 H10 109.470 1.50 +3RQ C9 C10 H10A 109.470 1.50 +3RQ C9 C10 H10B 109.470 1.50 +3RQ H10 C10 H10A 109.432 2.61 +3RQ H10 C10 H10B 109.432 2.61 +3RQ H10A C10 H10B 109.432 2.61 +3RQ C14 C13 C12 107.757 1.50 +3RQ C14 C13 C15 125.466 3.00 +3RQ C12 C13 C15 126.776 3.00 +3RQ C13 C15 N4 180.000 3.00 +3RQ C3 C2 C1 120.607 1.50 +3RQ C3 C2 H2 119.463 1.50 +3RQ C1 C2 H2 119.929 1.50 +3RQ N3 C14 C13 107.994 3.00 +3RQ N3 C14 H14 125.650 1.50 +3RQ C13 C14 H14 126.356 3.00 +3RQ C8 C12 C13 136.179 3.00 +3RQ C8 C12 C11 116.466 1.50 +3RQ C13 C12 C11 107.354 3.00 +3RQ C4 C3 C8 121.003 2.03 +3RQ C4 C3 C2 118.276 1.50 +3RQ C8 C3 C2 120.721 2.34 +3RQ C6 C1 C2 119.140 1.50 +3RQ C6 C1 O1 118.317 1.50 +3RQ C2 C1 O1 122.543 3.00 +3RQ N1 C11 N3 126.831 2.85 +3RQ N1 C11 C12 124.727 1.50 +3RQ N3 C11 C12 108.442 1.50 +3RQ N1 C9 C10 117.114 1.50 +3RQ N1 C9 N2 125.169 1.50 +3RQ C10 C9 N2 117.716 1.50 +3RQ C8 N2 C9 118.331 1.50 +3RQ C7 O1 C1 117.425 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -169,77 +208,108 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3RQ const_18 N3 C11 N1 C9 180.000 10.0 2 -3RQ const_48 C10 C9 N1 C11 180.000 10.0 2 -3RQ const_31 C1 C2 C3 C4 0.000 10.0 2 -3RQ const_37 O1 C1 C2 C3 180.000 10.0 2 -3RQ const_13 N1 C11 C12 C8 0.000 10.0 2 -3RQ sp2_sp2_5 C6 C1 O1 C7 180.000 5.0 2 -3RQ const_26 C10 C9 N2 C8 180.000 10.0 2 -3RQ const_sp2_sp2_1 C13 C14 N3 C11 0.000 5.0 2 -3RQ const_51 N1 C11 N3 C14 180.000 10.0 2 -3RQ const_30 C8 C3 C4 CL2 0.000 10.0 2 -3RQ const_55 CL2 C4 C5 C6 180.000 10.0 2 -3RQ const_44 C4 C5 C6 CL1 180.000 10.0 2 -3RQ const_42 O1 C1 C6 CL1 0.000 10.0 2 -3RQ sp3_sp3_2 H7 C7 O1 C1 -60.000 10.0 3 -3RQ const_21 C13 C12 C8 N2 180.000 10.0 2 -3RQ sp2_sp2_1 C4 C3 C8 C12 180.000 5.0 2 -3RQ const_23 C12 C8 N2 C9 0.000 10.0 2 -3RQ sp2_sp3_1 N1 C9 C10 H10 150.000 10.0 6 -3RQ const_sp2_sp2_7 C15 C13 C14 N3 180.000 5.0 2 -3RQ const_12 C8 C12 C13 C15 0.000 10.0 2 -3RQ other_tor_1 N4 C15 C13 C14 90.000 10.0 1 +3RQ const_0 N3 C11 N1 C9 180.000 0.0 1 +3RQ const_1 C10 C9 N1 C11 180.000 0.0 1 +3RQ const_2 C1 C2 C3 C4 0.000 0.0 1 +3RQ const_3 O1 C1 C2 C3 180.000 0.0 1 +3RQ const_4 N1 C11 C12 C8 0.000 0.0 1 +3RQ sp2_sp2_1 C6 C1 O1 C7 180.000 5.0 2 +3RQ const_5 C10 C9 N2 C8 180.000 0.0 1 +3RQ const_6 C13 C14 N3 C11 0.000 0.0 1 +3RQ const_7 N1 C11 N3 C14 180.000 0.0 1 +3RQ const_8 C8 C3 C4 CL2 0.000 0.0 1 +3RQ const_9 CL2 C4 C5 C6 180.000 0.0 1 +3RQ const_10 C4 C5 C6 CL1 180.000 0.0 1 +3RQ const_11 O1 C1 C6 CL1 0.000 0.0 1 +3RQ sp2_sp3_1 H7 C7 O1 C1 -60.000 20.0 3 +3RQ const_12 C13 C12 C8 N2 180.000 0.0 1 +3RQ sp2_sp2_2 C4 C3 C8 C12 180.000 5.0 2 +3RQ const_13 C12 C8 N2 C9 0.000 0.0 1 +3RQ sp2_sp3_2 N1 C9 C10 H10 150.000 20.0 6 +3RQ const_14 C15 C13 C14 N3 180.000 0.0 1 +3RQ const_15 C8 C12 C13 C15 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3RQ plan-1 C10 0.020 -3RQ plan-1 C11 0.020 -3RQ plan-1 C12 0.020 -3RQ plan-1 C13 0.020 -3RQ plan-1 C14 0.020 -3RQ plan-1 C15 0.020 -3RQ plan-1 C3 0.020 -3RQ plan-1 C8 0.020 -3RQ plan-1 C9 0.020 -3RQ plan-1 H14 0.020 -3RQ plan-1 HN3 0.020 -3RQ plan-1 N1 0.020 -3RQ plan-1 N2 0.020 -3RQ plan-1 N3 0.020 -3RQ plan-2 C1 0.020 -3RQ plan-2 C2 0.020 -3RQ plan-2 C3 0.020 -3RQ plan-2 C4 0.020 -3RQ plan-2 C5 0.020 -3RQ plan-2 C6 0.020 -3RQ plan-2 C8 0.020 -3RQ plan-2 CL1 0.020 -3RQ plan-2 CL2 0.020 -3RQ plan-2 H2 0.020 -3RQ plan-2 H5 0.020 -3RQ plan-2 O1 0.020 +3RQ plan-1 C10 0.020 +3RQ plan-1 C11 0.020 +3RQ plan-1 C12 0.020 +3RQ plan-1 C13 0.020 +3RQ plan-1 C3 0.020 +3RQ plan-1 C8 0.020 +3RQ plan-1 C9 0.020 +3RQ plan-1 N1 0.020 +3RQ plan-1 N2 0.020 +3RQ plan-1 N3 0.020 +3RQ plan-2 C1 0.020 +3RQ plan-2 C2 0.020 +3RQ plan-2 C3 0.020 +3RQ plan-2 C4 0.020 +3RQ plan-2 C5 0.020 +3RQ plan-2 C6 0.020 +3RQ plan-2 C8 0.020 +3RQ plan-2 CL1 0.020 +3RQ plan-2 CL2 0.020 +3RQ plan-2 H2 0.020 +3RQ plan-2 H5 0.020 +3RQ plan-2 O1 0.020 +3RQ plan-3 C11 0.020 +3RQ plan-3 C12 0.020 +3RQ plan-3 C13 0.020 +3RQ plan-3 C14 0.020 +3RQ plan-3 C15 0.020 +3RQ plan-3 C8 0.020 +3RQ plan-3 H14 0.020 +3RQ plan-3 HN3 0.020 +3RQ plan-3 N1 0.020 +3RQ plan-3 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3RQ ring-1 N1 YES +3RQ ring-1 C8 YES +3RQ ring-1 C12 YES +3RQ ring-1 C11 YES +3RQ ring-1 C9 YES +3RQ ring-1 N2 YES +3RQ ring-2 C4 YES +3RQ ring-2 C5 YES +3RQ ring-2 C6 YES +3RQ ring-2 C2 YES +3RQ ring-2 C3 YES +3RQ ring-2 C1 YES +3RQ ring-3 N3 YES +3RQ ring-3 C13 YES +3RQ ring-3 C14 YES +3RQ ring-3 C12 YES +3RQ ring-3 C11 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3RQ SMILES ACDLabs 12.01 Clc3c(OC)cc(c1nc(nc2c1c(C#N)cn2)C)c(Cl)c3 -3RQ SMILES_CANONICAL CACTVS 3.370 COc1cc(c(Cl)cc1Cl)c2nc(C)nc3[nH]cc(C#N)c23 -3RQ SMILES CACTVS 3.370 COc1cc(c(Cl)cc1Cl)c2nc(C)nc3[nH]cc(C#N)c23 -3RQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 Cc1nc(c2c(c[nH]c2n1)C#N)c3cc(c(cc3Cl)Cl)OC -3RQ SMILES "OpenEye OEToolkits" 1.7.2 Cc1nc(c2c(c[nH]c2n1)C#N)c3cc(c(cc3Cl)Cl)OC -3RQ InChI InChI 1.03 InChI=1S/C15H10Cl2N4O/c1-7-20-14(13-8(5-18)6-19-15(13)21-7)9-3-12(22-2)11(17)4-10(9)16/h3-4,6H,1-2H3,(H,19,20,21) -3RQ InChIKey InChI 1.03 XQAFNWQVIXKAPE-UHFFFAOYSA-N +3RQ SMILES ACDLabs 12.01 "Clc3c(OC)cc(c1nc(nc2c1c(C#N)cn2)C)c(Cl)c3" +3RQ SMILES_CANONICAL CACTVS 3.370 "COc1cc(c(Cl)cc1Cl)c2nc(C)nc3[nH]cc(C#N)c23" +3RQ SMILES CACTVS 3.370 "COc1cc(c(Cl)cc1Cl)c2nc(C)nc3[nH]cc(C#N)c23" +3RQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1nc(c2c(c[nH]c2n1)C#N)c3cc(c(cc3Cl)Cl)OC" +3RQ SMILES "OpenEye OEToolkits" 1.7.2 "Cc1nc(c2c(c[nH]c2n1)C#N)c3cc(c(cc3Cl)Cl)OC" +3RQ InChI InChI 1.03 "InChI=1S/C15H10Cl2N4O/c1-7-20-14(13-8(5-18)6-19-15(13)21-7)9-3-12(22-2)11(17)4-10(9)16/h3-4,6H,1-2H3,(H,19,20,21)" +3RQ InChIKey InChI 1.03 XQAFNWQVIXKAPE-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3RQ acedrg 243 "dictionary generator" -3RQ acedrg_database 11 "data source" -3RQ rdkit 2017.03.2 "Chemoinformatics tool" -3RQ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3RQ acedrg 326 "dictionary generator" +3RQ acedrg_database 12 "data source" +3RQ rdkit 2023.03.3 "Chemoinformatics tool" +3RQ servalcat 0.4.120 'optimization tool' diff --git a/3/3RR.cif b/3/3RR.cif index 544895e42..0083ed621 100644 --- a/3/3RR.cif +++ b/3/3RR.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,101 +7,143 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3RR 3RR 4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile NON-POLYMER 35 23 . -# +3RR 3RR "4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" NON-POLYMER 35 23 . + data_comp_3RR -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3RR N1 N NRD6 0 17.422 -1.968 49.579 -3RR N3 N NR5 0 17.282 0.370 48.928 -3RR C4 C CR56 0 15.592 -0.481 50.158 -3RR C5 C CR5 0 15.327 0.898 49.878 -3RR C6 C CR5 0 16.371 1.385 49.130 -3RR C7 C CH3 0 17.425 -4.281 50.302 -3RR C8 C CR6 0 13.694 -1.453 51.547 -3RR C10 C CR16 0 11.268 -1.457 51.538 -3RR C13 C CR16 0 13.665 -1.247 52.933 -3RR C15 C CSP 0 14.195 1.658 50.286 -3RR C12 C CR6 0 12.467 -1.155 53.622 -3RR C9 C CR6 0 12.480 -1.554 50.867 -3RR C11 C CR6 0 11.273 -1.257 52.903 -3RR C2 C CR6 0 14.989 -1.556 50.836 -3RR C3 C CR56 0 16.829 -0.763 49.541 -3RR C1 C CR6 0 16.780 -2.934 50.247 -3RR C16 C CH3 0 16.601 2.747 48.573 -3RR C14 C CH3 0 13.369 -1.507 55.835 -3RR N4 N NSP 0 13.262 2.230 50.635 -3RR N2 N NRD6 0 15.601 -2.765 50.867 -3RR O1 O O2 0 12.380 -0.947 54.970 -3RR CL2 CL CL 0 12.441 -1.807 49.147 -3RR CL1 CL CL 0 9.760 -1.136 53.737 -3RR HN3 H H 0 18.033 0.447 48.475 -3RR H7 H H 0 16.894 -4.877 50.856 -3RR H7A H H 0 18.315 -4.200 50.680 -3RR H7B H H 0 17.488 -4.647 49.405 -3RR H10 H H 0 10.458 -1.527 51.071 -3RR H13 H H 0 14.483 -1.177 53.398 -3RR H16 H H 0 15.893 3.342 48.858 -3RR H16A H H 0 16.613 2.703 47.606 -3RR H16B H H 0 17.450 3.086 48.889 -3RR H14 H H 0 14.184 -0.984 55.771 -3RR H14A H H 0 13.552 -2.425 55.572 -3RR H14B H H 0 13.044 -1.491 56.749 +3RR N1 N1 N N20 0 -2.045 2.762 0.127 +3RR N3 N3 N NH1 0 -3.115 1.018 1.385 +3RR C4 C4 C CR56 0 -1.218 0.476 0.267 +3RR C5 C5 C CR5 0 -1.733 -0.686 0.953 +3RR C6 C6 C CR5 0 -2.874 -0.315 1.627 +3RR C7 C7 C CH3 0 -0.856 4.409 -1.173 +3RR C8 C8 C CR6 0 0.950 -0.059 -1.019 +3RR C10 C10 C CR16 0 2.540 -0.863 -2.660 +3RR C13 C13 C CR16 0 1.636 -0.792 -0.044 +3RR C15 C15 C CSP 0 -1.212 -2.009 0.979 +3RR C12 C12 C CR6 0 2.721 -1.608 -0.362 +3RR C9 C9 C CR6 0 1.477 -0.050 -2.311 +3RR C11 C11 C CR6 0 3.154 -1.617 -1.689 +3RR C2 C2 C CR6 0 -0.163 0.837 -0.612 +3RR C3 C3 C CR56 0 -2.141 1.510 0.570 +3RR C1 C1 C CR6 0 -0.998 3.012 -0.655 +3RR C16 C16 C CH3 0 -3.775 -1.127 2.497 +3RR C14 C14 C CH3 0 3.153 -2.527 1.873 +3RR N4 N4 N NSP 0 -0.794 -3.073 1.001 +3RR N2 N2 N N20 0 -0.061 2.124 -1.007 +3RR O1 O1 O O 0 3.444 -2.415 0.475 +3RR CL2 CL2 CL CL 0 0.725 0.854 -3.588 +3RR CL1 CL1 CL CL 0 4.506 -2.609 -2.123 +3RR HN3 HN3 H H 0 -3.793 1.447 1.735 +3RR H7 H7 H H 0 0.082 4.608 -1.318 +3RR H7A H7A H H 0 -1.220 5.034 -0.528 +3RR H7B H7B H H 0 -1.336 4.493 -2.011 +3RR H10 H10 H H 0 2.851 -0.887 -3.546 +3RR H13 H13 H H 0 1.314 -0.765 0.842 +3RR H16 H16 H H 0 -3.845 -2.027 2.147 +3RR H16A H16A H H 0 -4.656 -0.724 2.521 +3RR H16B H16B H H 0 -3.416 -1.162 3.397 +3RR H14 H14 H H 0 3.239 -1.656 2.294 +3RR H14A H14A H H 0 3.778 -3.146 2.284 +3RR H14B H14B H H 0 2.248 -2.857 1.992 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3RR N1 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]C){1|H<1>,3|C<3>} +3RR N3 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H){1|C<2>,2|C<3>} +3RR C4 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,3|C<3>} +3RR C5 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CN){1|C<3>,1|H<1>,2|N<2>} +3RR C6 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3){1|C<3>,1|N<2>} +3RR C7 C(C[6a]N[6a]2)(H)3 +3RR C8 C[6a](C[6a]C[5a,6a]N[6a])(C[6a]C[6a]Cl)(C[6a]C[6a]H){1|H<1>,1|O<2>,4|C<3>} +3RR C10 C[6a](C[6a]C[6a]Cl)2(H){1|O<2>,2|C<3>} +3RR C13 C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(H){2|Cl<1>,1|N<2>,2|C<3>} +3RR C15 C(C[5a]C[5a,6a]C[5a])(N) +3RR C12 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(OC){1|H<1>,2|C<3>} +3RR C9 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(Cl){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>} +3RR C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(Cl){1|Cl<1>,1|C<3>,1|H<1>} +3RR C2 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(N[6a]C[6a]){1|Cl<1>,1|C<2>,1|C<4>,1|H<1>,1|N<2>,1|N<3>,3|C<3>} +3RR C3 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<2>,1|C<3>,1|N<2>,2|C<4>} +3RR C1 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(CH3){1|N<3>,2|C<3>} +3RR C16 C(C[5a]C[5a]N[5a])(H)3 +3RR C14 C(OC[6a])(H)3 +3RR N4 N(CC[5a]) +3RR N2 N[6a](C[6a]C[5a,6a]C[6a])(C[6a]N[6a]C){4|C<3>} +3RR O1 O(C[6a]C[6a]2)(CH3) +3RR CL2 Cl(C[6a]C[6a]2) +3RR CL1 Cl(C[6a]C[6a]2) +3RR HN3 H(N[5a]C[5a,6a]C[5a]) +3RR H7 H(CC[6a]HH) +3RR H7A H(CC[6a]HH) +3RR H7B H(CC[6a]HH) +3RR H10 H(C[6a]C[6a]2) +3RR H13 H(C[6a]C[6a]2) +3RR H16 H(CC[5a]HH) +3RR H16A H(CC[5a]HH) +3RR H16B H(CC[5a]HH) +3RR H14 H(CHHO) +3RR H14A H(CHHO) +3RR H14B H(CHHO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3RR N1 C3 DOUBLE y 1.342 0.0100 1.342 0.0100 -3RR N1 C1 SINGLE y 1.334 0.0100 1.334 0.0100 -3RR N3 C6 SINGLE y 1.375 0.0106 1.375 0.0106 -3RR N3 C3 SINGLE y 1.364 0.0100 1.364 0.0100 -3RR C4 C3 SINGLE y 1.413 0.0133 1.413 0.0133 -3RR C4 C5 SINGLE y 1.436 0.0137 1.436 0.0137 -3RR C4 C2 DOUBLE y 1.403 0.0100 1.403 0.0100 -3RR C5 C6 DOUBLE y 1.372 0.0102 1.372 0.0102 -3RR C5 C15 SINGLE n 1.422 0.0100 1.422 0.0100 -3RR C6 C16 SINGLE n 1.489 0.0100 1.489 0.0100 -3RR C7 C1 SINGLE n 1.494 0.0100 1.494 0.0100 -3RR C8 C2 SINGLE n 1.480 0.0100 1.480 0.0100 -3RR C8 C9 SINGLE y 1.391 0.0100 1.391 0.0100 -3RR C8 C13 DOUBLE y 1.397 0.0100 1.397 0.0100 -3RR C10 C9 DOUBLE y 1.386 0.0100 1.386 0.0100 -3RR C10 C11 SINGLE y 1.376 0.0100 1.376 0.0100 -3RR C13 C12 SINGLE y 1.378 0.0100 1.378 0.0100 -3RR C15 N4 TRIPLE n 1.149 0.0200 1.149 0.0200 -3RR C12 C11 DOUBLE y 1.392 0.0100 1.392 0.0100 -3RR C12 O1 SINGLE n 1.363 0.0100 1.363 0.0100 -3RR C9 CL2 SINGLE n 1.738 0.0114 1.738 0.0114 -3RR C11 CL1 SINGLE n 1.731 0.0100 1.731 0.0100 -3RR C2 N2 SINGLE y 1.349 0.0100 1.349 0.0100 -3RR C1 N2 DOUBLE y 1.336 0.0100 1.336 0.0100 -3RR C14 O1 SINGLE n 1.424 0.0117 1.424 0.0117 -3RR N3 HN3 SINGLE n 1.016 0.0100 0.881 0.0200 -3RR C7 H7 SINGLE n 1.089 0.0100 0.971 0.0138 -3RR C7 H7A SINGLE n 1.089 0.0100 0.971 0.0138 -3RR C7 H7B SINGLE n 1.089 0.0100 0.971 0.0138 -3RR C10 H10 SINGLE n 1.082 0.0130 0.938 0.0142 -3RR C13 H13 SINGLE n 1.082 0.0130 0.944 0.0200 -3RR C16 H16 SINGLE n 1.089 0.0100 0.968 0.0138 -3RR C16 H16A SINGLE n 1.089 0.0100 0.968 0.0138 -3RR C16 H16B SINGLE n 1.089 0.0100 0.968 0.0138 -3RR C14 H14 SINGLE n 1.089 0.0100 0.971 0.0157 -3RR C14 H14A SINGLE n 1.089 0.0100 0.971 0.0157 -3RR C14 H14B SINGLE n 1.089 0.0100 0.971 0.0157 +3RR N1 C3 DOUBLE y 1.334 0.0100 1.334 0.0100 +3RR N1 C1 SINGLE y 1.334 0.0159 1.334 0.0159 +3RR N3 C6 SINGLE y 1.377 0.0117 1.377 0.0117 +3RR N3 C3 SINGLE y 1.362 0.0100 1.362 0.0100 +3RR C4 C3 SINGLE y 1.419 0.0163 1.419 0.0163 +3RR C4 C5 SINGLE y 1.433 0.0186 1.433 0.0186 +3RR C4 C2 DOUBLE y 1.405 0.0157 1.405 0.0157 +3RR C5 C6 DOUBLE y 1.377 0.0184 1.377 0.0184 +3RR C5 C15 SINGLE n 1.422 0.0100 1.422 0.0100 +3RR C6 C16 SINGLE n 1.493 0.0103 1.493 0.0103 +3RR C7 C1 SINGLE n 1.496 0.0100 1.496 0.0100 +3RR C8 C2 SINGLE n 1.479 0.0100 1.479 0.0100 +3RR C8 C9 SINGLE y 1.391 0.0100 1.391 0.0100 +3RR C8 C13 DOUBLE y 1.396 0.0100 1.396 0.0100 +3RR C10 C9 DOUBLE y 1.385 0.0100 1.385 0.0100 +3RR C10 C11 SINGLE y 1.376 0.0101 1.376 0.0101 +3RR C13 C12 SINGLE y 1.386 0.0100 1.386 0.0100 +3RR C15 N4 TRIPLE n 1.143 0.0100 1.143 0.0100 +3RR C12 C11 DOUBLE y 1.396 0.0100 1.396 0.0100 +3RR C12 O1 SINGLE n 1.360 0.0100 1.360 0.0100 +3RR C9 CL2 SINGLE n 1.735 0.0131 1.735 0.0131 +3RR C11 CL1 SINGLE n 1.732 0.0100 1.732 0.0100 +3RR C2 N2 SINGLE y 1.343 0.0148 1.343 0.0148 +3RR C1 N2 DOUBLE y 1.336 0.0124 1.336 0.0124 +3RR C14 O1 SINGLE n 1.424 0.0142 1.424 0.0142 +3RR N3 HN3 SINGLE n 1.013 0.0120 0.876 0.0200 +3RR C7 H7 SINGLE n 1.092 0.0100 0.969 0.0178 +3RR C7 H7A SINGLE n 1.092 0.0100 0.969 0.0178 +3RR C7 H7B SINGLE n 1.092 0.0100 0.969 0.0178 +3RR C10 H10 SINGLE n 1.085 0.0150 0.939 0.0167 +3RR C13 H13 SINGLE n 1.085 0.0150 0.945 0.0165 +3RR C16 H16 SINGLE n 1.092 0.0100 0.969 0.0140 +3RR C16 H16A SINGLE n 1.092 0.0100 0.969 0.0140 +3RR C16 H16B SINGLE n 1.092 0.0100 0.969 0.0140 +3RR C14 H14 SINGLE n 1.092 0.0100 0.971 0.0159 +3RR C14 H14A SINGLE n 1.092 0.0100 0.971 0.0159 +3RR C14 H14B SINGLE n 1.092 0.0100 0.971 0.0159 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -110,67 +151,68 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3RR C3 N1 C1 118.047 2.19 -3RR C6 N3 C3 108.132 1.55 -3RR C6 N3 HN3 125.378 1.50 -3RR C3 N3 HN3 126.490 2.07 -3RR C3 C4 C5 106.827 1.50 -3RR C3 C4 C2 116.398 1.50 -3RR C5 C4 C2 136.775 2.71 -3RR C4 C5 C6 108.530 1.50 -3RR C4 C5 C15 127.120 1.50 -3RR C6 C5 C15 124.350 1.50 -3RR N3 C6 C5 108.060 2.30 -3RR N3 C6 C16 121.823 1.50 -3RR C5 C6 C16 130.117 1.50 -3RR C1 C7 H7 109.546 1.50 -3RR C1 C7 H7A 109.546 1.50 -3RR C1 C7 H7B 109.546 1.50 -3RR H7 C7 H7A 109.397 1.50 -3RR H7 C7 H7B 109.397 1.50 -3RR H7A C7 H7B 109.397 1.50 -3RR C2 C8 C9 121.048 1.50 -3RR C2 C8 C13 120.802 1.50 -3RR C9 C8 C13 118.150 1.50 -3RR C9 C10 C11 119.042 1.50 -3RR C9 C10 H10 120.553 1.50 -3RR C11 C10 H10 120.406 1.50 -3RR C8 C13 C12 120.593 1.50 -3RR C8 C13 H13 119.470 1.50 -3RR C12 C13 H13 119.938 1.50 -3RR C5 C15 N4 178.257 1.50 -3RR C13 C12 C11 119.073 1.50 -3RR C13 C12 O1 122.652 3.00 -3RR C11 C12 O1 118.275 1.50 -3RR C8 C9 C10 121.716 1.50 -3RR C8 C9 CL2 120.235 1.50 -3RR C10 C9 CL2 118.049 1.50 -3RR C10 C11 C12 121.427 1.50 -3RR C10 C11 CL1 119.321 1.50 -3RR C12 C11 CL1 119.252 1.50 -3RR C4 C2 C8 123.861 1.50 -3RR C4 C2 N2 119.269 1.50 -3RR C8 C2 N2 116.871 1.50 -3RR N1 C3 N3 126.836 1.65 -3RR N1 C3 C4 124.712 1.50 -3RR N3 C3 C4 108.451 1.50 -3RR N1 C1 C7 118.203 2.04 -3RR N1 C1 N2 123.376 2.34 -3RR C7 C1 N2 118.421 1.50 -3RR C6 C16 H16 109.473 1.50 -3RR C6 C16 H16A 109.473 1.50 -3RR C6 C16 H16B 109.473 1.50 -3RR H16 C16 H16A 109.354 1.50 -3RR H16 C16 H16B 109.354 1.50 -3RR H16A C16 H16B 109.354 1.50 -3RR O1 C14 H14 109.428 1.50 -3RR O1 C14 H14A 109.428 1.50 -3RR O1 C14 H14B 109.428 1.50 -3RR H14 C14 H14A 109.509 1.50 -3RR H14 C14 H14B 109.509 1.50 -3RR H14A C14 H14B 109.509 1.50 -3RR C2 N2 C1 118.197 1.50 -3RR C12 O1 C14 117.550 1.50 +3RR C3 N1 C1 115.936 2.54 +3RR C6 N3 C3 108.635 1.50 +3RR C6 N3 HN3 122.967 2.75 +3RR C3 N3 HN3 128.398 3.00 +3RR C3 C4 C5 107.218 3.00 +3RR C3 C4 C2 116.466 1.50 +3RR C5 C4 C2 136.315 3.00 +3RR C4 C5 C6 108.319 1.50 +3RR C4 C5 C15 127.364 3.00 +3RR C6 C5 C15 124.317 1.50 +3RR N3 C6 C5 107.521 2.73 +3RR N3 C6 C16 121.913 1.50 +3RR C5 C6 C16 130.566 3.00 +3RR C1 C7 H7 109.470 1.50 +3RR C1 C7 H7A 109.470 1.50 +3RR C1 C7 H7B 109.470 1.50 +3RR H7 C7 H7A 109.432 2.61 +3RR H7 C7 H7B 109.432 2.61 +3RR H7A C7 H7B 109.432 2.61 +3RR C2 C8 C9 121.003 2.03 +3RR C2 C8 C13 120.721 2.34 +3RR C9 C8 C13 118.276 1.50 +3RR C9 C10 C11 118.996 1.50 +3RR C9 C10 H10 120.599 1.50 +3RR C11 C10 H10 120.405 1.50 +3RR C8 C13 C12 120.607 1.50 +3RR C8 C13 H13 119.463 1.50 +3RR C12 C13 H13 119.929 1.50 +3RR C5 C15 N4 180.000 3.00 +3RR C13 C12 C11 119.140 1.50 +3RR C13 C12 O1 122.543 3.00 +3RR C11 C12 O1 118.317 1.50 +3RR C8 C9 C10 121.659 1.50 +3RR C8 C9 CL2 120.265 1.50 +3RR C10 C9 CL2 118.076 1.50 +3RR C10 C11 C12 121.322 1.50 +3RR C10 C11 CL1 119.415 1.50 +3RR C12 C11 CL1 119.263 1.50 +3RR C4 C2 C8 123.811 1.50 +3RR C4 C2 N2 119.370 1.50 +3RR C8 C2 N2 116.819 1.50 +3RR N1 C3 N3 126.967 2.85 +3RR N1 C3 C4 124.727 1.50 +3RR N3 C3 C4 108.306 1.50 +3RR N1 C1 C7 117.114 1.50 +3RR N1 C1 N2 125.169 1.50 +3RR C7 C1 N2 117.716 1.50 +3RR C6 C16 H16 109.765 1.50 +3RR C6 C16 H16A 109.765 1.50 +3RR C6 C16 H16B 109.765 1.50 +3RR H16 C16 H16A 109.316 1.72 +3RR H16 C16 H16B 109.316 1.72 +3RR H16A C16 H16B 109.316 1.72 +3RR O1 C14 H14 109.437 1.50 +3RR O1 C14 H14A 109.437 1.50 +3RR O1 C14 H14B 109.437 1.50 +3RR H14 C14 H14A 109.501 1.55 +3RR H14 C14 H14B 109.501 1.55 +3RR H14A C14 H14B 109.501 1.55 +3RR C2 N2 C1 118.331 1.50 +3RR C12 O1 C14 117.425 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -181,78 +223,109 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3RR const_22 N3 C3 N1 C1 180.000 10.0 2 -3RR const_48 C7 C1 N1 C3 180.000 10.0 2 -3RR const_16 CL1 C11 C12 O1 0.000 10.0 2 -3RR sp2_sp2_5 C13 C12 O1 C14 180.000 5.0 2 -3RR const_31 C4 C2 N2 C1 0.000 10.0 2 -3RR const_34 C7 C1 N2 C2 180.000 10.0 2 -3RR sp3_sp3_2 H14 C14 O1 C12 -60.000 10.0 3 -3RR const_51 N1 C3 N3 C6 180.000 10.0 2 -3RR const_37 C16 C6 N3 C3 180.000 10.0 2 -3RR const_29 C8 C2 C4 C3 180.000 10.0 2 -3RR const_24 N1 C3 C4 C5 180.000 10.0 2 -3RR const_44 C3 C4 C5 C15 180.000 10.0 2 -3RR const_42 C15 C5 C6 C16 0.000 10.0 2 -3RR other_tor_1 N4 C15 C5 C4 90.000 10.0 1 -3RR sp2_sp3_1 N3 C6 C16 H16 150.000 10.0 6 -3RR sp2_sp3_7 N1 C1 C7 H7 150.000 10.0 6 -3RR const_sp2_sp2_4 C2 C8 C9 CL2 0.000 5.0 2 -3RR sp2_sp2_1 C4 C2 C8 C9 180.000 5.0 2 -3RR const_54 C12 C13 C8 C2 180.000 10.0 2 -3RR const_sp2_sp2_6 C11 C10 C9 CL2 180.000 5.0 2 -3RR const_10 C9 C10 C11 CL1 180.000 10.0 2 -3RR const_19 O1 C12 C13 C8 180.000 10.0 2 +3RR const_0 N3 C3 N1 C1 180.000 0.0 1 +3RR const_1 C7 C1 N1 C3 180.000 0.0 1 +3RR const_2 CL1 C11 C12 O1 0.000 0.0 1 +3RR sp2_sp2_1 C13 C12 O1 C14 180.000 5.0 2 +3RR const_3 C4 C2 N2 C1 0.000 0.0 1 +3RR const_4 C7 C1 N2 C2 180.000 0.0 1 +3RR sp2_sp3_1 H14 C14 O1 C12 -60.000 20.0 3 +3RR const_5 N1 C3 N3 C6 180.000 0.0 1 +3RR const_6 C16 C6 N3 C3 180.000 0.0 1 +3RR const_7 C8 C2 C4 C3 180.000 0.0 1 +3RR const_8 N1 C3 C4 C5 180.000 0.0 1 +3RR const_9 C3 C4 C5 C15 180.000 0.0 1 +3RR const_10 C15 C5 C6 C16 0.000 0.0 1 +3RR sp2_sp3_2 N3 C6 C16 H16 150.000 20.0 6 +3RR sp2_sp3_3 N1 C1 C7 H7 150.000 20.0 6 +3RR const_11 C2 C8 C9 CL2 0.000 0.0 1 +3RR sp2_sp2_2 C4 C2 C8 C9 180.000 5.0 2 +3RR const_12 C12 C13 C8 C2 180.000 0.0 1 +3RR const_13 C11 C10 C9 CL2 180.000 0.0 1 +3RR const_14 C9 C10 C11 CL1 180.000 0.0 1 +3RR const_15 O1 C12 C13 C8 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3RR plan-1 C1 0.020 -3RR plan-1 C15 0.020 -3RR plan-1 C16 0.020 -3RR plan-1 C2 0.020 -3RR plan-1 C3 0.020 -3RR plan-1 C4 0.020 -3RR plan-1 C5 0.020 -3RR plan-1 C6 0.020 -3RR plan-1 C7 0.020 -3RR plan-1 C8 0.020 -3RR plan-1 HN3 0.020 -3RR plan-1 N1 0.020 -3RR plan-1 N2 0.020 -3RR plan-1 N3 0.020 -3RR plan-2 C10 0.020 -3RR plan-2 C11 0.020 -3RR plan-2 C12 0.020 -3RR plan-2 C13 0.020 -3RR plan-2 C2 0.020 -3RR plan-2 C8 0.020 -3RR plan-2 C9 0.020 -3RR plan-2 CL1 0.020 -3RR plan-2 CL2 0.020 -3RR plan-2 H10 0.020 -3RR plan-2 H13 0.020 -3RR plan-2 O1 0.020 +3RR plan-1 C1 0.020 +3RR plan-1 C2 0.020 +3RR plan-1 C3 0.020 +3RR plan-1 C4 0.020 +3RR plan-1 C5 0.020 +3RR plan-1 C7 0.020 +3RR plan-1 C8 0.020 +3RR plan-1 N1 0.020 +3RR plan-1 N2 0.020 +3RR plan-1 N3 0.020 +3RR plan-2 C10 0.020 +3RR plan-2 C11 0.020 +3RR plan-2 C12 0.020 +3RR plan-2 C13 0.020 +3RR plan-2 C2 0.020 +3RR plan-2 C8 0.020 +3RR plan-2 C9 0.020 +3RR plan-2 CL1 0.020 +3RR plan-2 CL2 0.020 +3RR plan-2 H10 0.020 +3RR plan-2 H13 0.020 +3RR plan-2 O1 0.020 +3RR plan-3 C15 0.020 +3RR plan-3 C16 0.020 +3RR plan-3 C2 0.020 +3RR plan-3 C3 0.020 +3RR plan-3 C4 0.020 +3RR plan-3 C5 0.020 +3RR plan-3 C6 0.020 +3RR plan-3 HN3 0.020 +3RR plan-3 N1 0.020 +3RR plan-3 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3RR ring-1 N1 YES +3RR ring-1 C4 YES +3RR ring-1 C2 YES +3RR ring-1 C3 YES +3RR ring-1 C1 YES +3RR ring-1 N2 YES +3RR ring-2 C8 YES +3RR ring-2 C10 YES +3RR ring-2 C13 YES +3RR ring-2 C12 YES +3RR ring-2 C9 YES +3RR ring-2 C11 YES +3RR ring-3 N3 YES +3RR ring-3 C4 YES +3RR ring-3 C5 YES +3RR ring-3 C6 YES +3RR ring-3 C3 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3RR SMILES ACDLabs 12.01 Clc3c(OC)cc(c1nc(nc2c1c(C#N)c(n2)C)C)c(Cl)c3 -3RR SMILES_CANONICAL CACTVS 3.370 COc1cc(c(Cl)cc1Cl)c2nc(C)nc3[nH]c(C)c(C#N)c23 -3RR SMILES CACTVS 3.370 COc1cc(c(Cl)cc1Cl)c2nc(C)nc3[nH]c(C)c(C#N)c23 -3RR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 Cc1c(c2c(nc(nc2[nH]1)C)c3cc(c(cc3Cl)Cl)OC)C#N -3RR SMILES "OpenEye OEToolkits" 1.7.2 Cc1c(c2c(nc(nc2[nH]1)C)c3cc(c(cc3Cl)Cl)OC)C#N -3RR InChI InChI 1.03 InChI=1S/C16H12Cl2N4O/c1-7-10(6-19)14-15(21-8(2)22-16(14)20-7)9-4-13(23-3)12(18)5-11(9)17/h4-5H,1-3H3,(H,20,21,22) -3RR InChIKey InChI 1.03 MCTFCIHBXQNCGL-UHFFFAOYSA-N +3RR SMILES ACDLabs 12.01 "Clc3c(OC)cc(c1nc(nc2c1c(C#N)c(n2)C)C)c(Cl)c3" +3RR SMILES_CANONICAL CACTVS 3.370 "COc1cc(c(Cl)cc1Cl)c2nc(C)nc3[nH]c(C)c(C#N)c23" +3RR SMILES CACTVS 3.370 "COc1cc(c(Cl)cc1Cl)c2nc(C)nc3[nH]c(C)c(C#N)c23" +3RR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1c(c2c(nc(nc2[nH]1)C)c3cc(c(cc3Cl)Cl)OC)C#N" +3RR SMILES "OpenEye OEToolkits" 1.7.2 "Cc1c(c2c(nc(nc2[nH]1)C)c3cc(c(cc3Cl)Cl)OC)C#N" +3RR InChI InChI 1.03 "InChI=1S/C16H12Cl2N4O/c1-7-10(6-19)14-15(21-8(2)22-16(14)20-7)9-4-13(23-3)12(18)5-11(9)17/h4-5H,1-3H3,(H,20,21,22)" +3RR InChIKey InChI 1.03 MCTFCIHBXQNCGL-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3RR acedrg 243 "dictionary generator" -3RR acedrg_database 11 "data source" -3RR rdkit 2017.03.2 "Chemoinformatics tool" -3RR refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3RR acedrg 326 "dictionary generator" +3RR acedrg_database 12 "data source" +3RR rdkit 2023.03.3 "Chemoinformatics tool" +3RR servalcat 0.4.120 'optimization tool' diff --git a/3/3SC.cif b/3/3SC.cif index 22b747bcc..5bb0f6e4d 100644 --- a/3/3SC.cif +++ b/3/3SC.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,112 +7,159 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3SC 3SC 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-amine NON-POLYMER 40 28 . -# +3SC 3SC "5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-amine" NON-POLYMER 40 28 . + data_comp_3SC -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3SC C01 C CR5 0 -0.605 30.936 8.079 -3SC C02 C CR56 0 0.148 29.843 8.473 -3SC N03 N NT 0 1.360 29.977 7.863 -3SC N04 N NRD5 0 1.415 31.098 7.086 -3SC C05 C CR15 0 0.215 31.673 7.232 -3SC N06 N NRD6 0 -0.202 28.828 9.293 -3SC C07 C CR6 0 0.770 27.896 9.496 -3SC C08 C CR16 0 2.044 27.970 8.884 -3SC C09 C CR6 0 2.354 29.034 8.034 -3SC N10 N NH1 0 3.534 29.197 7.418 -3SC C11 C CR6 0 0.408 26.779 10.386 -3SC C12 C CH2 0 4.620 28.233 7.361 -3SC C13 C CR6 0 4.300 27.017 6.522 -3SC C14 C CR16 0 3.940 27.142 5.188 -3SC C15 C CR16 0 3.650 26.007 4.456 -3SC N16 N NRD6 0 3.690 24.772 4.961 -3SC C17 C CR16 0 4.033 24.658 6.246 -3SC C18 C CR16 0 4.340 25.736 7.054 -3SC C19 C CR6 0 0.217 26.975 11.753 -3SC C20 C CR6 0 -0.123 25.894 12.574 -3SC C21 C CR16 0 -0.269 24.627 12.037 -3SC C22 C CR16 0 -0.079 24.427 10.684 -3SC C23 C CR16 0 0.260 25.487 9.846 -3SC S24 S S2 0 -2.243 31.312 8.547 -3SC C25 C CSP 0 -3.559 30.429 7.860 -3SC N26 N NSP 0 -4.409 29.820 7.383 -3SC CL27 CL CL 0 0.395 28.545 12.450 -3SC CL28 CL CL 0 -0.367 26.114 14.271 -3SC H05 H H 0 -0.030 32.479 6.806 -3SC H08 H H 0 2.677 27.299 9.050 -3SC HN10 H H 0 3.654 29.958 7.017 -3SC H121 H H 0 4.839 27.947 8.270 -3SC H122 H H 0 5.411 28.672 6.990 -3SC H14 H H 0 3.897 27.995 4.783 -3SC H15 H H 0 3.410 26.107 3.549 -3SC H17 H H 0 4.068 23.793 6.621 -3SC H18 H H 0 4.577 25.601 7.959 -3SC H21 H H 0 -0.499 23.905 12.596 -3SC H22 H H 0 -0.180 23.567 10.326 -3SC H23 H H 0 0.386 25.337 8.930 +3SC C01 C01 C CR5 0 -0.766 30.653 7.822 +3SC C02 C02 C CR56 0 0.106 29.693 8.358 +3SC N03 N03 N NH0 0 1.309 29.822 7.725 +3SC N04 N04 N N20 0 1.207 30.831 6.788 +3SC C05 C05 C CR15 0 -0.046 31.322 6.848 +3SC N06 N06 N N20 0 -0.061 28.758 9.322 +3SC C07 C07 C CR6 0 0.930 27.920 9.685 +3SC C08 C08 C CR16 0 2.186 28.057 9.074 +3SC C09 C09 C CR6 0 2.366 28.984 8.048 +3SC N10 N10 N NH1 0 3.498 29.169 7.328 +3SC C11 C11 C CR6 0 0.550 26.771 10.564 +3SC C12 C12 C CH2 0 4.670 28.313 7.185 +3SC C13 C13 C CR6 0 4.335 27.046 6.437 +3SC C14 C14 C CR16 0 4.040 27.077 5.084 +3SC C15 C15 C CR16 0 3.727 25.902 4.429 +3SC N16 N16 N N20 0 3.684 24.713 5.027 +3SC C17 C17 C CR16 0 3.962 24.687 6.330 +3SC C18 C18 C CR16 0 4.284 25.811 7.066 +3SC C19 C19 C CR6 0 -0.287 26.922 11.670 +3SC C20 C20 C CR6 0 -0.595 25.834 12.486 +3SC C21 C21 C CR16 0 -0.057 24.591 12.236 +3SC C22 C22 C CR16 0 0.790 24.424 11.171 +3SC C23 C23 C CR16 0 1.123 25.495 10.354 +3SC S24 S24 S S2 0 -2.435 30.871 8.309 +3SC C25 C25 C CSP 0 -2.988 31.958 7.128 +3SC N26 N26 N NSP 0 -3.358 32.680 6.328 +3SC CL27 CL27 CL CL 0 -0.995 28.450 12.046 +3SC CL28 CL28 CL CL 0 -1.660 26.026 13.833 +3SC H05 H05 H H 0 -0.366 32.030 6.316 +3SC H08 H08 H H 0 2.910 27.540 9.381 +3SC HN10 HN10 H H 0 3.548 29.915 6.880 +3SC H121 H121 H H 0 5.368 28.800 6.699 +3SC H122 H122 H H 0 5.020 28.091 8.074 +3SC H14 H14 H H 0 4.057 27.892 4.615 +3SC H15 H15 H H 0 3.533 25.941 3.507 +3SC H17 H17 H H 0 3.936 23.854 6.771 +3SC H18 H18 H H 0 4.472 25.738 7.984 +3SC H21 H21 H H 0 -0.271 23.863 12.795 +3SC H22 H22 H H 0 1.157 23.578 11.000 +3SC H23 H23 H H 0 1.689 25.348 9.625 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3SC C01 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)(SC){2|C<3>} +3SC C02 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]S)(N[6]C[6]){1|H<1>,1|N<3>,2|C<3>} +3SC N03 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]N){1|C<3>,1|S<2>,2|H<1>} +3SC N04 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<3>,1|N<2>,1|N<3>,1|S<2>} +3SC C05 C[5a](C[5a]C[5a,6]S)(N[5a]N[5a,6])(H){1|C<3>,1|N<2>} +3SC N06 N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6a]C[6]){1|H<1>,1|N<2>,1|S<2>,4|C<3>} +3SC C07 C[6](C[6a]C[6a]2)(N[6]C[5a,6])(C[6]C[6]H){1|Cl<1>,1|H<1>,2|N<3>,3|C<3>} +3SC C08 C[6](C[6]C[6a]N[6])(C[6]N[5a,6]N)(H){1|N<2>,3|C<3>} +3SC C09 C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(NCH){1|N<2>,3|C<3>} +3SC N10 N(C[6]N[5a,6]C[6])(CC[6a]HH)(H) +3SC C11 C[6a](C[6]C[6]N[6])(C[6a]C[6a]Cl)(C[6a]C[6a]H){1|Cl<1>,2|H<1>,3|C<3>} +3SC C12 C(C[6a]C[6a]2)(NC[6]H)(H)2 +3SC C13 C[6a](C[6a]C[6a]H)2(CHHN){1|N<2>,2|H<1>} +3SC C14 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +3SC C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +3SC N16 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +3SC C17 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +3SC C18 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +3SC C19 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]Cl)(Cl){1|N<2>,2|C<3>,2|H<1>} +3SC C20 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(Cl){1|H<1>,2|C<3>} +3SC C21 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|H<1>} +3SC C22 C[6a](C[6a]C[6a]H)2(H){1|Cl<1>,2|C<3>} +3SC C23 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>} +3SC S24 S(C[5a]C[5a,6]C[5a])(CN) +3SC C25 C(SC[5a])(N) +3SC N26 N(CS) +3SC CL27 Cl(C[6a]C[6a]2) +3SC CL28 Cl(C[6a]C[6a]2) +3SC H05 H(C[5a]C[5a]N[5a]) +3SC H08 H(C[6]C[6]2) +3SC HN10 H(NC[6]C) +3SC H121 H(CC[6a]HN) +3SC H122 H(CC[6a]HN) +3SC H14 H(C[6a]C[6a]2) +3SC H15 H(C[6a]C[6a]N[6a]) +3SC H17 H(C[6a]C[6a]N[6a]) +3SC H18 H(C[6a]C[6a]2) +3SC H21 H(C[6a]C[6a]2) +3SC H22 H(C[6a]C[6a]2) +3SC H23 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3SC C15 N16 SINGLE y 1.331 0.0107 1.331 0.0107 -3SC C14 C15 DOUBLE y 1.378 0.0103 1.378 0.0103 -3SC N16 C17 DOUBLE y 1.331 0.0107 1.331 0.0107 -3SC C13 C14 SINGLE y 1.384 0.0100 1.384 0.0100 -3SC C17 C18 SINGLE y 1.378 0.0103 1.378 0.0103 -3SC C13 C18 DOUBLE y 1.384 0.0100 1.384 0.0100 -3SC C12 C13 SINGLE n 1.511 0.0100 1.511 0.0100 -3SC N04 C05 DOUBLE y 1.328 0.0128 1.328 0.0128 -3SC N03 N04 SINGLE y 1.366 0.0181 1.366 0.0181 -3SC C01 C05 SINGLE y 1.371 0.0200 1.371 0.0200 -3SC N10 C12 SINGLE n 1.451 0.0119 1.451 0.0119 -3SC C09 N10 SINGLE n 1.335 0.0116 1.335 0.0116 -3SC N03 C09 SINGLE y 1.379 0.0122 1.379 0.0122 -3SC C02 N03 SINGLE y 1.372 0.0113 1.372 0.0113 -3SC C08 C09 DOUBLE y 1.390 0.0119 1.390 0.0119 -3SC C01 C02 DOUBLE y 1.399 0.0200 1.399 0.0200 -3SC C01 S24 SINGLE n 1.744 0.0119 1.744 0.0119 -3SC C02 N06 SINGLE y 1.345 0.0116 1.345 0.0116 -3SC S24 C25 SINGLE n 1.728 0.0200 1.728 0.0200 -3SC C07 C08 SINGLE y 1.391 0.0200 1.391 0.0200 -3SC N06 C07 DOUBLE y 1.337 0.0179 1.337 0.0179 -3SC C25 N26 TRIPLE n 1.149 0.0200 1.149 0.0200 -3SC C07 C11 SINGLE n 1.471 0.0136 1.471 0.0136 -3SC C11 C23 SINGLE y 1.398 0.0171 1.398 0.0171 -3SC C22 C23 DOUBLE y 1.390 0.0100 1.390 0.0100 -3SC C11 C19 DOUBLE y 1.388 0.0100 1.388 0.0100 -3SC C21 C22 SINGLE y 1.377 0.0100 1.377 0.0100 -3SC C19 CL27 SINGLE n 1.725 0.0100 1.725 0.0100 -3SC C19 C20 SINGLE y 1.395 0.0101 1.395 0.0101 -3SC C20 C21 DOUBLE y 1.380 0.0100 1.380 0.0100 -3SC C20 CL28 SINGLE n 1.729 0.0100 1.729 0.0100 -3SC C05 H05 SINGLE n 1.082 0.0130 0.944 0.0171 -3SC C08 H08 SINGLE n 1.082 0.0130 0.937 0.0149 -3SC N10 HN10 SINGLE n 1.016 0.0100 0.867 0.0200 -3SC C12 H121 SINGLE n 1.089 0.0100 0.978 0.0110 -3SC C12 H122 SINGLE n 1.089 0.0100 0.978 0.0110 -3SC C14 H14 SINGLE n 1.082 0.0130 0.945 0.0100 -3SC C15 H15 SINGLE n 1.082 0.0130 0.943 0.0162 -3SC C17 H17 SINGLE n 1.082 0.0130 0.943 0.0162 -3SC C18 H18 SINGLE n 1.082 0.0130 0.945 0.0100 -3SC C21 H21 SINGLE n 1.082 0.0130 0.942 0.0162 -3SC C22 H22 SINGLE n 1.082 0.0130 0.937 0.0120 -3SC C23 H23 SINGLE n 1.082 0.0130 0.937 0.0100 +3SC C15 N16 SINGLE y 1.332 0.0156 1.332 0.0156 +3SC C14 C15 DOUBLE y 1.382 0.0100 1.382 0.0100 +3SC N16 C17 DOUBLE y 1.332 0.0156 1.332 0.0156 +3SC C13 C14 SINGLE y 1.385 0.0104 1.385 0.0104 +3SC C17 C18 SINGLE y 1.382 0.0100 1.382 0.0100 +3SC C13 C18 DOUBLE y 1.385 0.0104 1.385 0.0104 +3SC C12 C13 SINGLE n 1.508 0.0100 1.508 0.0100 +3SC N04 C05 DOUBLE y 1.346 0.0200 1.346 0.0200 +3SC N03 N04 SINGLE y 1.380 0.0124 1.380 0.0124 +3SC C01 C05 SINGLE y 1.375 0.0200 1.375 0.0200 +3SC N10 C12 SINGLE n 1.456 0.0100 1.456 0.0100 +3SC C09 N10 SINGLE n 1.337 0.0163 1.337 0.0163 +3SC N03 C09 SINGLE n 1.382 0.0100 1.382 0.0100 +3SC C02 N03 SINGLE y 1.361 0.0194 1.361 0.0194 +3SC C08 C09 DOUBLE n 1.378 0.0162 1.378 0.0162 +3SC C01 C02 DOUBLE y 1.403 0.0200 1.403 0.0200 +3SC C01 S24 SINGLE n 1.750 0.0109 1.750 0.0109 +3SC C02 N06 SINGLE n 1.350 0.0100 1.350 0.0100 +3SC S24 C25 SINGLE n 1.697 0.0100 1.697 0.0100 +3SC C07 C08 SINGLE n 1.385 0.0189 1.385 0.0189 +3SC N06 C07 DOUBLE n 1.330 0.0200 1.330 0.0200 +3SC C25 N26 TRIPLE n 1.139 0.0100 1.139 0.0100 +3SC C07 C11 SINGLE n 1.478 0.0135 1.478 0.0135 +3SC C11 C23 SINGLE y 1.398 0.0165 1.398 0.0165 +3SC C22 C23 DOUBLE y 1.391 0.0173 1.391 0.0173 +3SC C11 C19 DOUBLE y 1.387 0.0100 1.387 0.0100 +3SC C21 C22 SINGLE y 1.375 0.0114 1.375 0.0114 +3SC C19 CL27 SINGLE n 1.725 0.0100 1.725 0.0100 +3SC C19 C20 SINGLE y 1.394 0.0100 1.394 0.0100 +3SC C20 C21 DOUBLE y 1.381 0.0118 1.381 0.0118 +3SC C20 CL28 SINGLE n 1.728 0.0100 1.728 0.0100 +3SC C05 H05 SINGLE n 1.085 0.0150 0.943 0.0200 +3SC C08 H08 SINGLE n 1.085 0.0150 0.942 0.0196 +3SC N10 HN10 SINGLE n 1.013 0.0120 0.870 0.0200 +3SC C12 H121 SINGLE n 1.092 0.0100 0.980 0.0126 +3SC C12 H122 SINGLE n 1.092 0.0100 0.980 0.0126 +3SC C14 H14 SINGLE n 1.085 0.0150 0.940 0.0102 +3SC C15 H15 SINGLE n 1.085 0.0150 0.943 0.0157 +3SC C17 H17 SINGLE n 1.085 0.0150 0.943 0.0157 +3SC C18 H18 SINGLE n 1.085 0.0150 0.940 0.0102 +3SC C21 H21 SINGLE n 1.085 0.0150 0.942 0.0167 +3SC C22 H22 SINGLE n 1.085 0.0150 0.938 0.0119 +3SC C23 H23 SINGLE n 1.085 0.0150 0.935 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -121,74 +167,75 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3SC C05 C01 C02 106.745 1.50 -3SC C05 C01 S24 126.627 2.21 -3SC C02 C01 S24 126.627 2.21 -3SC N03 C02 C01 109.176 1.50 -3SC N03 C02 N06 123.587 1.50 -3SC C01 C02 N06 127.237 1.50 -3SC N04 N03 C09 109.471 3.00 -3SC N04 N03 C02 111.210 1.50 -3SC C09 N03 C02 109.471 3.00 -3SC C05 N04 N03 104.585 1.50 -3SC N04 C05 C01 110.501 1.50 -3SC N04 C05 H05 123.743 1.55 -3SC C01 C05 H05 125.756 2.15 -3SC C02 N06 C07 112.140 1.50 -3SC C08 C07 N06 120.440 1.50 -3SC C08 C07 C11 123.731 3.00 -3SC N06 C07 C11 115.829 3.00 -3SC C09 C08 C07 119.367 1.50 -3SC C09 C08 H08 120.274 1.50 -3SC C07 C08 H08 120.359 1.50 -3SC N10 C09 N03 119.627 3.00 -3SC N10 C09 C08 120.746 3.00 -3SC N03 C09 C08 119.627 3.00 -3SC C12 N10 C09 124.639 2.29 -3SC C12 N10 HN10 118.105 1.50 -3SC C09 N10 HN10 117.256 2.72 -3SC C07 C11 C23 119.946 1.50 -3SC C07 C11 C19 120.407 1.50 -3SC C23 C11 C19 119.647 1.64 -3SC C13 C12 N10 113.915 1.50 -3SC C13 C12 H121 108.856 1.50 -3SC C13 C12 H122 108.856 1.50 -3SC N10 C12 H121 108.796 1.50 -3SC N10 C12 H122 108.796 1.50 -3SC H121 C12 H122 107.660 1.50 -3SC C14 C13 C18 117.270 1.50 -3SC C14 C13 C12 121.365 1.50 -3SC C18 C13 C12 121.365 1.50 -3SC C15 C14 C13 119.395 1.50 -3SC C15 C14 H14 120.281 1.50 -3SC C13 C14 H14 120.324 1.50 -3SC N16 C15 C14 123.674 1.50 -3SC N16 C15 H15 117.979 1.50 -3SC C14 C15 H15 118.347 1.50 -3SC C15 N16 C17 116.593 1.50 -3SC N16 C17 C18 123.674 1.50 -3SC N16 C17 H17 117.979 1.50 -3SC C18 C17 H17 118.347 1.50 -3SC C17 C18 C13 119.395 1.50 -3SC C17 C18 H18 120.281 1.50 -3SC C13 C18 H18 120.324 1.50 -3SC C11 C19 CL27 119.892 1.50 -3SC C11 C19 C20 120.284 1.50 -3SC CL27 C19 C20 119.824 1.50 -3SC C19 C20 C21 120.235 1.50 -3SC C19 C20 CL28 120.616 1.50 -3SC C21 C20 CL28 119.149 1.50 -3SC C22 C21 C20 119.759 1.50 -3SC C22 C21 H21 120.346 1.50 -3SC C20 C21 H21 119.894 1.50 -3SC C23 C22 C21 120.775 1.50 -3SC C23 C22 H22 119.647 1.50 -3SC C21 C22 H22 119.578 1.50 -3SC C11 C23 C22 119.300 1.70 -3SC C11 C23 H23 120.611 1.50 -3SC C22 C23 H23 120.090 1.50 -3SC C01 S24 C25 120.000 3.00 -3SC S24 C25 N26 178.076 1.50 +3SC C05 C01 C02 107.494 3.00 +3SC C05 C01 S24 125.950 3.00 +3SC C02 C01 S24 126.556 2.30 +3SC N03 C02 C01 107.633 1.50 +3SC N03 C02 N06 120.969 3.00 +3SC C01 C02 N06 131.398 3.00 +3SC N04 N03 C09 130.541 3.00 +3SC N04 N03 C02 108.921 2.28 +3SC C09 N03 C02 120.538 3.00 +3SC C05 N04 N03 106.359 3.00 +3SC N04 C05 C01 109.593 3.00 +3SC N04 C05 H05 124.881 1.50 +3SC C01 C05 H05 125.526 3.00 +3SC C02 N06 C07 118.056 3.00 +3SC C08 C07 N06 120.615 1.50 +3SC C08 C07 C11 122.603 3.00 +3SC N06 C07 C11 116.782 1.50 +3SC C09 C08 C07 120.195 1.50 +3SC C09 C08 H08 120.225 1.50 +3SC C07 C08 H08 119.579 1.50 +3SC N10 C09 N03 117.467 3.00 +3SC N10 C09 C08 122.905 3.00 +3SC N03 C09 C08 119.628 3.00 +3SC C12 N10 C09 125.785 3.00 +3SC C12 N10 HN10 117.046 3.00 +3SC C09 N10 HN10 117.169 3.00 +3SC C07 C11 C23 120.879 2.43 +3SC C07 C11 C19 121.026 1.85 +3SC C23 C11 C19 118.095 1.50 +3SC C13 C12 N10 113.292 2.64 +3SC C13 C12 H121 108.984 1.50 +3SC C13 C12 H122 108.984 1.50 +3SC N10 C12 H121 109.004 1.50 +3SC N10 C12 H122 109.004 1.50 +3SC H121 C12 H122 107.751 1.50 +3SC C14 C13 C18 117.302 1.50 +3SC C14 C13 C12 121.349 2.06 +3SC C18 C13 C12 121.349 2.06 +3SC C15 C14 C13 119.389 1.50 +3SC C15 C14 H14 120.293 1.50 +3SC C13 C14 H14 120.326 1.50 +3SC N16 C15 C14 123.583 1.50 +3SC N16 C15 H15 118.042 1.50 +3SC C14 C15 H15 118.380 1.50 +3SC C15 N16 C17 116.729 2.24 +3SC N16 C17 C18 123.583 1.50 +3SC N16 C17 H17 118.042 1.50 +3SC C18 C17 H17 118.380 1.50 +3SC C17 C18 C13 119.389 1.50 +3SC C17 C18 H18 120.293 1.50 +3SC C13 C18 H18 120.326 1.50 +3SC C11 C19 CL27 119.727 1.50 +3SC C11 C19 C20 120.492 1.50 +3SC CL27 C19 C20 119.781 1.50 +3SC C19 C20 C21 120.584 1.50 +3SC C19 C20 CL28 120.455 1.50 +3SC C21 C20 CL28 118.960 1.50 +3SC C22 C21 C20 120.138 1.50 +3SC C22 C21 H21 120.198 1.50 +3SC C20 C21 H21 119.664 1.50 +3SC C23 C22 C21 121.118 1.50 +3SC C23 C22 H22 119.491 1.50 +3SC C21 C22 H22 119.390 1.50 +3SC C11 C23 C22 119.573 3.00 +3SC C11 C23 H23 120.496 1.50 +3SC C22 C23 H23 119.931 1.50 +3SC C01 S24 C25 99.757 1.50 +3SC S24 C25 N26 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -199,99 +246,137 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3SC const_55 S24 C01 C02 N03 180.000 10.0 2 -3SC sp2_sp2_19 C05 C01 S24 C25 180.000 5.0 2 -3SC const_sp2_sp2_3 S24 C01 C05 N04 180.000 5.0 2 -3SC const_60 C07 C11 C19 CL27 0.000 10.0 2 -3SC const_15 C07 C11 C23 C22 180.000 10.0 2 -3SC sp2_sp3_2 C14 C13 C12 N10 -90.000 10.0 6 -3SC const_35 C12 C13 C14 C15 180.000 10.0 2 -3SC const_51 C12 C13 C18 C17 180.000 10.0 2 -3SC const_37 C13 C14 C15 N16 0.000 10.0 2 -3SC const_41 C14 C15 N16 C17 0.000 10.0 2 -3SC const_43 C18 C17 N16 C15 0.000 10.0 2 -3SC const_45 N16 C17 C18 C13 0.000 10.0 2 -3SC const_32 CL27 C19 C20 CL28 0.000 10.0 2 -3SC const_27 CL28 C20 C21 C22 180.000 10.0 2 -3SC const_sp2_sp2_9 C01 C02 N03 N04 0.000 5.0 2 -3SC sp2_sp2_21 N03 C02 N06 C07 0.000 5.0 2 -3SC const_21 C20 C21 C22 C23 0.000 10.0 2 -3SC const_17 C21 C22 C23 C11 0.000 10.0 2 -3SC other_tor_1 N26 C25 S24 C01 90.000 10.0 1 -3SC const_sp2_sp2_8 C09 N03 N04 C05 180.000 5.0 2 -3SC sp2_sp2_4 N10 C09 N03 N04 0.000 5.0 2 -3SC const_sp2_sp2_5 C01 C05 N04 N03 0.000 5.0 2 -3SC sp2_sp2_13 C08 C07 N06 C02 0.000 5.0 2 -3SC sp2_sp2_23 C08 C07 C11 C23 180.000 5.0 2 -3SC sp2_sp2_9 N06 C07 C08 C09 0.000 5.0 2 -3SC sp2_sp2_6 C07 C08 C09 N10 180.000 5.0 2 -3SC sp2_sp2_15 N03 C09 N10 C12 180.000 5.0 2 -3SC sp2_sp3_8 C09 N10 C12 C13 120.000 10.0 6 +3SC const_0 S24 C01 C02 N03 180.000 0.0 1 +3SC sp2_sp2_1 C05 C01 S24 C25 180.000 5.0 2 +3SC const_1 S24 C01 C05 N04 180.000 0.0 1 +3SC const_2 C07 C11 C19 CL27 0.000 0.0 1 +3SC const_3 C07 C11 C23 C22 180.000 0.0 1 +3SC sp2_sp3_1 C14 C13 C12 N10 -90.000 20.0 6 +3SC const_4 C12 C13 C14 C15 180.000 0.0 1 +3SC const_5 C12 C13 C18 C17 180.000 0.0 1 +3SC const_6 C13 C14 C15 N16 0.000 0.0 1 +3SC const_7 C14 C15 N16 C17 0.000 0.0 1 +3SC const_8 C18 C17 N16 C15 0.000 0.0 1 +3SC const_9 N16 C17 C18 C13 0.000 0.0 1 +3SC const_10 CL27 C19 C20 CL28 0.000 0.0 1 +3SC const_11 CL28 C20 C21 C22 180.000 0.0 1 +3SC const_12 C01 C02 N03 N04 0.000 0.0 1 +3SC sp2_sp2_2 N03 C02 N06 C07 0.000 5.0 1 +3SC const_13 C20 C21 C22 C23 0.000 0.0 1 +3SC const_14 C21 C22 C23 C11 0.000 0.0 1 +3SC const_15 C09 N03 N04 C05 180.000 0.0 1 +3SC sp2_sp2_3 N10 C09 N03 N04 0.000 5.0 1 +3SC const_16 C01 C05 N04 N03 0.000 0.0 1 +3SC sp2_sp2_4 C08 C07 N06 C02 0.000 5.0 1 +3SC sp2_sp2_5 C08 C07 C11 C23 180.000 5.0 2 +3SC sp2_sp2_6 N06 C07 C08 C09 0.000 5.0 1 +3SC sp2_sp2_7 C07 C08 C09 N10 180.000 5.0 1 +3SC sp2_sp2_8 N03 C09 N10 C12 180.000 5.0 2 +3SC sp2_sp3_2 C09 N10 C12 C13 120.000 20.0 6 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3SC plan-1 C01 0.020 -3SC plan-1 C02 0.020 -3SC plan-1 C05 0.020 -3SC plan-1 C07 0.020 -3SC plan-1 C08 0.020 -3SC plan-1 C09 0.020 -3SC plan-1 C11 0.020 -3SC plan-1 H05 0.020 -3SC plan-1 H08 0.020 -3SC plan-1 N03 0.020 -3SC plan-1 N04 0.020 -3SC plan-1 N06 0.020 -3SC plan-1 N10 0.020 -3SC plan-1 S24 0.020 -3SC plan-2 C07 0.020 -3SC plan-2 C11 0.020 -3SC plan-2 C19 0.020 -3SC plan-2 C20 0.020 -3SC plan-2 C21 0.020 -3SC plan-2 C22 0.020 -3SC plan-2 C23 0.020 -3SC plan-2 CL27 0.020 -3SC plan-2 CL28 0.020 -3SC plan-2 H21 0.020 -3SC plan-2 H22 0.020 -3SC plan-2 H23 0.020 -3SC plan-3 C12 0.020 -3SC plan-3 C13 0.020 -3SC plan-3 C14 0.020 -3SC plan-3 C15 0.020 -3SC plan-3 C17 0.020 -3SC plan-3 C18 0.020 -3SC plan-3 H14 0.020 -3SC plan-3 H15 0.020 -3SC plan-3 H17 0.020 -3SC plan-3 H18 0.020 -3SC plan-3 N16 0.020 -3SC plan-4 C09 0.020 -3SC plan-4 C12 0.020 -3SC plan-4 HN10 0.020 -3SC plan-4 N10 0.020 +3SC plan-1 C01 0.020 +3SC plan-1 C02 0.020 +3SC plan-1 C05 0.020 +3SC plan-1 C09 0.020 +3SC plan-1 H05 0.020 +3SC plan-1 N03 0.020 +3SC plan-1 N04 0.020 +3SC plan-1 N06 0.020 +3SC plan-1 S24 0.020 +3SC plan-2 C07 0.020 +3SC plan-2 C11 0.020 +3SC plan-2 C19 0.020 +3SC plan-2 C20 0.020 +3SC plan-2 C21 0.020 +3SC plan-2 C22 0.020 +3SC plan-2 C23 0.020 +3SC plan-2 CL27 0.020 +3SC plan-2 CL28 0.020 +3SC plan-2 H21 0.020 +3SC plan-2 H22 0.020 +3SC plan-2 H23 0.020 +3SC plan-3 C12 0.020 +3SC plan-3 C13 0.020 +3SC plan-3 C14 0.020 +3SC plan-3 C15 0.020 +3SC plan-3 C17 0.020 +3SC plan-3 C18 0.020 +3SC plan-3 H14 0.020 +3SC plan-3 H15 0.020 +3SC plan-3 H17 0.020 +3SC plan-3 H18 0.020 +3SC plan-3 N16 0.020 +3SC plan-4 C07 0.020 +3SC plan-4 C08 0.020 +3SC plan-4 C11 0.020 +3SC plan-4 N06 0.020 +3SC plan-5 C07 0.020 +3SC plan-5 C08 0.020 +3SC plan-5 C09 0.020 +3SC plan-5 H08 0.020 +3SC plan-6 C08 0.020 +3SC plan-6 C09 0.020 +3SC plan-6 N03 0.020 +3SC plan-6 N10 0.020 +3SC plan-7 C09 0.020 +3SC plan-7 C12 0.020 +3SC plan-7 HN10 0.020 +3SC plan-7 N10 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3SC ring-1 C01 YES +3SC ring-1 C02 YES +3SC ring-1 N03 YES +3SC ring-1 N04 YES +3SC ring-1 C05 YES +3SC ring-2 C11 YES +3SC ring-2 C19 YES +3SC ring-2 C20 YES +3SC ring-2 C21 YES +3SC ring-2 C22 YES +3SC ring-2 C23 YES +3SC ring-3 C13 YES +3SC ring-3 C14 YES +3SC ring-3 C15 YES +3SC ring-3 N16 YES +3SC ring-3 C17 YES +3SC ring-3 C18 YES +3SC ring-4 C02 NO +3SC ring-4 N03 NO +3SC ring-4 N06 NO +3SC ring-4 C07 NO +3SC ring-4 C08 NO +3SC ring-4 C09 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3SC SMILES ACDLabs 10.04 Clc4cccc(c1nc3c(SC#N)cnn3c(c1)NCc2ccncc2)c4Cl -3SC SMILES_CANONICAL CACTVS 3.341 Clc1cccc(c1Cl)c2cc(NCc3ccncc3)n4ncc(SC#N)c4n2 -3SC SMILES CACTVS 3.341 Clc1cccc(c1Cl)c2cc(NCc3ccncc3)n4ncc(SC#N)c4n2 -3SC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)Cl)Cl)c2cc(n3c(n2)c(cn3)SC#N)NCc4ccncc4 -3SC SMILES "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)Cl)Cl)c2cc(n3c(n2)c(cn3)SC#N)NCc4ccncc4 -3SC InChI InChI 1.03 InChI=1S/C19H12Cl2N6S/c20-14-3-1-2-13(18(14)21)15-8-17(24-9-12-4-6-23-7-5-12)27-19(26-15)16(10-25-27)28-11-22/h1-8,10,24H,9H2 -3SC InChIKey InChI 1.03 AHPKUZJCNHGFQA-UHFFFAOYSA-N +3SC SMILES ACDLabs 10.04 "Clc4cccc(c1nc3c(SC#N)cnn3c(c1)NCc2ccncc2)c4Cl" +3SC SMILES_CANONICAL CACTVS 3.341 "Clc1cccc(c1Cl)c2cc(NCc3ccncc3)n4ncc(SC#N)c4n2" +3SC SMILES CACTVS 3.341 "Clc1cccc(c1Cl)c2cc(NCc3ccncc3)n4ncc(SC#N)c4n2" +3SC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(c(c1)Cl)Cl)c2cc(n3c(n2)c(cn3)SC#N)NCc4ccncc4" +3SC SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(c(c1)Cl)Cl)c2cc(n3c(n2)c(cn3)SC#N)NCc4ccncc4" +3SC InChI InChI 1.03 "InChI=1S/C19H12Cl2N6S/c20-14-3-1-2-13(18(14)21)15-8-17(24-9-12-4-6-23-7-5-12)27-19(26-15)16(10-25-27)28-11-22/h1-8,10,24H,9H2" +3SC InChIKey InChI 1.03 AHPKUZJCNHGFQA-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3SC acedrg 243 "dictionary generator" -3SC acedrg_database 11 "data source" -3SC rdkit 2017.03.2 "Chemoinformatics tool" -3SC refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3SC acedrg 326 "dictionary generator" +3SC acedrg_database 12 "data source" +3SC rdkit 2023.03.3 "Chemoinformatics tool" +3SC servalcat 0.4.120 'optimization tool' diff --git a/3/3T4.cif b/3/3T4.cif index 7b015d236..f8c74c24a 100644 --- a/3/3T4.cif +++ b/3/3T4.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,106 +7,151 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3T4 3T4 "{5-chloro-2-[(4-cyano-3-nitrobenzyl)carbamoyl]phenoxy}acetic acid" NON-POLYMER 38 27 . -# +3T4 3T4 "{5-chloro-2-[(4-cyano-3-nitrobenzyl)carbamoyl]phenoxy}acetic acid" NON-POLYMER 38 27 . + data_comp_3T4 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3T4 C1 C CR6 0 -1.717 2.925 12.486 -3T4 CL1 CL CL 0 -6.979 -3.830 6.492 -3T4 N2 N N 1 -0.485 3.487 11.944 -3T4 O3 O OC -1 -0.362 4.702 11.927 -3T4 O4 O O 0 0.369 2.717 11.531 -3T4 C5 C CR16 0 -2.880 3.027 11.715 -3T4 C6 C CR6 0 -4.086 2.511 12.177 -3T4 C7 C CH2 0 -5.332 2.627 11.335 -3T4 N8 N NH1 0 -5.495 1.497 10.423 -3T4 C9 C C 0 -6.432 0.551 10.577 -3T4 C10 C CR6 0 -6.561 -0.488 9.508 -3T4 C11 C CR16 0 -6.655 -1.823 9.929 -3T4 C12 C CR16 0 -6.783 -2.854 9.011 -3T4 C13 C CR6 0 -6.819 -2.548 7.656 -3T4 C15 C CR16 0 -6.733 -1.235 7.208 -3T4 C16 C CR6 0 -6.600 -0.195 8.127 -3T4 O17 O O2 0 -6.508 1.142 7.779 -3T4 C18 C CH2 0 -6.208 1.599 6.465 -3T4 C19 C C 0 -4.813 1.215 5.993 -3T4 O20 O O 0 -4.683 0.905 4.791 -3T4 O21 O OC -1 -3.897 1.238 6.838 -3T4 O22 O O 0 -7.199 0.522 11.540 -3T4 C23 C CR16 0 -4.129 1.889 13.420 -3T4 C24 C CR16 0 -3.002 1.776 14.197 -3T4 C25 C CR6 0 -1.782 2.291 13.742 -3T4 C26 C CSP 0 -0.602 2.174 14.553 -3T4 N27 N NSP 0 0.317 2.065 15.234 -3T4 H5 H H 0 -2.850 3.447 10.876 -3T4 H7 H H 0 -5.281 3.452 10.810 -3T4 H7A H H 0 -6.111 2.700 11.926 -3T4 HN8 H H 0 -4.938 1.438 9.749 -3T4 H11 H H 0 -6.630 -2.020 10.847 -3T4 H12 H H 0 -6.844 -3.745 9.300 -3T4 H15 H H 0 -6.758 -1.053 6.283 -3T4 H18 H H 0 -6.286 2.570 6.446 -3T4 H18A H H 0 -6.866 1.241 5.842 -3T4 H23 H H 0 -4.946 1.538 13.734 -3T4 H24 H H 0 -3.052 1.353 15.031 +3T4 C1 C1 C CR6 0 2.741 -1.363 2.028 +3T4 CL1 CL1 CL CL 0 -3.165 5.271 -2.218 +3T4 N2 N2 N NH0 1 3.957 -0.661 2.514 +3T4 O3 O3 O OC -1 4.654 -0.052 1.713 +3T4 O4 O4 O O 0 4.239 -0.704 3.703 +3T4 C5 C5 C CR16 0 2.446 -1.291 0.653 +3T4 C6 C6 C CR6 0 1.337 -1.918 0.108 +3T4 C7 C7 C CH2 0 1.044 -1.816 -1.371 +3T4 N8 N8 N NH1 0 0.156 -0.692 -1.666 +3T4 C9 C9 C C 0 0.536 0.499 -2.157 +3T4 C10 C10 C CR6 0 -0.448 1.637 -2.131 +3T4 C11 C11 C CR16 0 -0.146 2.766 -2.910 +3T4 C12 C12 C CR16 0 -0.973 3.869 -2.952 +3T4 C13 C13 C CR6 0 -2.121 3.881 -2.179 +3T4 C15 C15 C CR16 0 -2.457 2.817 -1.379 +3T4 C16 C16 C CR6 0 -1.618 1.678 -1.332 +3T4 O17 O17 O O 0 -1.869 0.557 -0.559 +3T4 C18 C18 C CH2 0 -2.932 0.292 0.350 +3T4 C19 C19 C C 0 -2.622 -0.909 1.226 +3T4 O20 O20 O O 0 -2.823 -2.042 0.733 +3T4 O21 O21 O OC -1 -2.188 -0.684 2.378 +3T4 O22 O22 O O 0 1.693 0.701 -2.547 +3T4 C23 C23 C CR16 0 0.488 -2.627 0.941 +3T4 C24 C24 C CR16 0 0.741 -2.721 2.283 +3T4 C25 C25 C CR6 0 1.864 -2.094 2.844 +3T4 C26 C26 C CSP 0 2.071 -2.232 4.261 +3T4 N27 N27 N NSP 0 2.229 -2.346 5.388 +3T4 H5 H5 H H 0 3.015 -0.809 0.080 +3T4 H7 H7 H H 0 0.617 -2.647 -1.674 +3T4 H7A H7A H H 0 1.885 -1.716 -1.865 +3T4 HN8 HN8 H H 0 -0.687 -0.848 -1.523 +3T4 H11 H11 H H 0 0.626 2.760 -3.443 +3T4 H12 H12 H H 0 -0.758 4.604 -3.494 +3T4 H15 H15 H H 0 -3.243 2.849 -0.862 +3T4 H18 H18 H H 0 -3.754 0.122 -0.151 +3T4 H18A H18A H H 0 -3.079 1.074 0.918 +3T4 H23 H23 H H 0 -0.271 -3.055 0.579 +3T4 H24 H24 H H 0 0.155 -3.210 2.832 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3T4 C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NOO){1|C<3>,1|C<4>,1|H<1>} +3T4 CL1 Cl(C[6a]C[6a]2) +3T4 N2 N(C[6a]C[6a]2)(O)2 +3T4 O3 O(NC[6a]O) +3T4 O4 O(NC[6a]O) +3T4 C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +3T4 C6 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,1|H<1>,1|N<3>} +3T4 C7 C(C[6a]C[6a]2)(NCH)(H)2 +3T4 N8 N(CC[6a]HH)(CC[6a]O)(H) +3T4 C9 C(C[6a]C[6a]2)(NCH)(O) +3T4 C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CNO){1|C<3>,2|H<1>} +3T4 C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|O<2>} +3T4 C12 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +3T4 C13 C[6a](C[6a]C[6a]H)2(Cl){1|C<3>,1|H<1>,1|O<2>} +3T4 C15 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +3T4 C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|Cl<1>,1|C<3>,1|H<1>} +3T4 O17 O(C[6a]C[6a]2)(CCHH) +3T4 C18 C(OC[6a])(COO)(H)2 +3T4 C19 C(CHHO)(O)2 +3T4 O20 O(CCO) +3T4 O21 O(CCO) +3T4 O22 O(CC[6a]N) +3T4 C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +3T4 C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +3T4 C25 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CN){1|C<3>,2|H<1>} +3T4 C26 C(C[6a]C[6a]2)(N) +3T4 N27 N(CC[6a]) +3T4 H5 H(C[6a]C[6a]2) +3T4 H7 H(CC[6a]HN) +3T4 H7A H(CC[6a]HN) +3T4 HN8 H(NCC) +3T4 H11 H(C[6a]C[6a]2) +3T4 H12 H(C[6a]C[6a]2) +3T4 H15 H(C[6a]C[6a]2) +3T4 H18 H(CCHO) +3T4 H18A H(CCHO) +3T4 H23 H(C[6a]C[6a]2) +3T4 H24 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3T4 C1 N2 SINGLE n 1.457 0.0200 1.457 0.0200 -3T4 C1 C5 DOUBLE y 1.394 0.0127 1.394 0.0127 -3T4 C1 C25 SINGLE y 1.402 0.0141 1.402 0.0141 -3T4 CL1 C13 SINGLE n 1.739 0.0115 1.739 0.0115 -3T4 N2 O3 SINGLE n 1.221 0.0162 1.221 0.0162 -3T4 N2 O4 DOUBLE n 1.221 0.0162 1.221 0.0162 -3T4 C5 C6 SINGLE y 1.387 0.0101 1.387 0.0101 -3T4 C6 C7 SINGLE n 1.508 0.0100 1.508 0.0100 -3T4 C6 C23 DOUBLE y 1.386 0.0100 1.386 0.0100 -3T4 C7 N8 SINGLE n 1.458 0.0100 1.458 0.0100 -3T4 N8 C9 SINGLE n 1.334 0.0100 1.334 0.0100 -3T4 C9 C10 SINGLE n 1.492 0.0102 1.492 0.0102 -3T4 C9 O22 DOUBLE n 1.230 0.0114 1.230 0.0114 -3T4 C10 C11 DOUBLE y 1.397 0.0100 1.397 0.0100 -3T4 C10 C16 SINGLE y 1.405 0.0100 1.405 0.0100 -3T4 C11 C12 SINGLE y 1.384 0.0100 1.384 0.0100 -3T4 C12 C13 DOUBLE y 1.388 0.0126 1.388 0.0126 -3T4 C13 C15 SINGLE y 1.384 0.0158 1.384 0.0158 -3T4 C15 C16 DOUBLE y 1.387 0.0100 1.387 0.0100 -3T4 C16 O17 SINGLE n 1.377 0.0110 1.377 0.0110 -3T4 O17 C18 SINGLE n 1.420 0.0100 1.420 0.0100 -3T4 C18 C19 SINGLE n 1.520 0.0100 1.520 0.0100 -3T4 C19 O20 DOUBLE n 1.247 0.0187 1.247 0.0187 -3T4 C19 O21 SINGLE n 1.247 0.0187 1.247 0.0187 -3T4 C23 C24 SINGLE y 1.369 0.0100 1.369 0.0100 -3T4 C24 C25 DOUBLE y 1.398 0.0100 1.398 0.0100 -3T4 C25 C26 SINGLE n 1.436 0.0100 1.436 0.0100 -3T4 C26 N27 TRIPLE n 1.149 0.0200 1.149 0.0200 -3T4 C5 H5 SINGLE n 1.082 0.0130 0.939 0.0130 -3T4 C7 H7 SINGLE n 1.089 0.0100 0.980 0.0169 -3T4 C7 H7A SINGLE n 1.089 0.0100 0.980 0.0169 -3T4 N8 HN8 SINGLE n 1.016 0.0100 0.875 0.0200 -3T4 C11 H11 SINGLE n 1.082 0.0130 0.939 0.0123 -3T4 C12 H12 SINGLE n 1.082 0.0130 0.938 0.0140 -3T4 C15 H15 SINGLE n 1.082 0.0130 0.943 0.0104 -3T4 C18 H18 SINGLE n 1.089 0.0100 0.974 0.0102 -3T4 C18 H18A SINGLE n 1.089 0.0100 0.974 0.0102 -3T4 C23 H23 SINGLE n 1.082 0.0130 0.943 0.0173 -3T4 C24 H24 SINGLE n 1.082 0.0130 0.936 0.0143 +3T4 C1 N2 SINGLE n 1.467 0.0127 1.467 0.0127 +3T4 C1 C5 DOUBLE y 1.396 0.0132 1.396 0.0132 +3T4 C1 C25 SINGLE y 1.395 0.0100 1.395 0.0100 +3T4 CL1 C13 SINGLE n 1.739 0.0111 1.739 0.0111 +3T4 N2 O3 SINGLE n 1.222 0.0124 1.222 0.0124 +3T4 N2 O4 DOUBLE n 1.222 0.0124 1.222 0.0124 +3T4 C5 C6 SINGLE y 1.385 0.0100 1.385 0.0100 +3T4 C6 C7 SINGLE n 1.509 0.0100 1.509 0.0100 +3T4 C6 C23 DOUBLE y 1.387 0.0107 1.387 0.0107 +3T4 C7 N8 SINGLE n 1.458 0.0100 1.458 0.0100 +3T4 N8 C9 SINGLE n 1.335 0.0100 1.335 0.0100 +3T4 C9 C10 SINGLE n 1.494 0.0104 1.494 0.0104 +3T4 C9 O22 DOUBLE n 1.230 0.0143 1.230 0.0143 +3T4 C10 C11 DOUBLE y 1.398 0.0100 1.398 0.0100 +3T4 C10 C16 SINGLE y 1.409 0.0100 1.409 0.0100 +3T4 C11 C12 SINGLE y 1.381 0.0100 1.381 0.0100 +3T4 C12 C13 DOUBLE y 1.388 0.0100 1.388 0.0100 +3T4 C13 C15 SINGLE y 1.377 0.0100 1.377 0.0100 +3T4 C15 C16 DOUBLE y 1.394 0.0198 1.394 0.0198 +3T4 C16 O17 SINGLE n 1.378 0.0100 1.378 0.0100 +3T4 O17 C18 SINGLE n 1.419 0.0106 1.419 0.0106 +3T4 C18 C19 SINGLE n 1.519 0.0100 1.519 0.0100 +3T4 C19 O20 DOUBLE n 1.251 0.0143 1.251 0.0143 +3T4 C19 O21 SINGLE n 1.251 0.0143 1.251 0.0143 +3T4 C23 C24 SINGLE y 1.372 0.0100 1.372 0.0100 +3T4 C24 C25 DOUBLE y 1.403 0.0100 1.403 0.0100 +3T4 C25 C26 SINGLE n 1.438 0.0100 1.438 0.0100 +3T4 C26 N27 TRIPLE n 1.143 0.0104 1.143 0.0104 +3T4 C5 H5 SINGLE n 1.085 0.0150 0.941 0.0133 +3T4 C7 H7 SINGLE n 1.092 0.0100 0.981 0.0141 +3T4 C7 H7A SINGLE n 1.092 0.0100 0.981 0.0141 +3T4 N8 HN8 SINGLE n 1.013 0.0120 0.870 0.0200 +3T4 C11 H11 SINGLE n 1.085 0.0150 0.938 0.0120 +3T4 C12 H12 SINGLE n 1.085 0.0150 0.938 0.0164 +3T4 C15 H15 SINGLE n 1.085 0.0150 0.942 0.0107 +3T4 C18 H18 SINGLE n 1.092 0.0100 0.977 0.0130 +3T4 C18 H18A SINGLE n 1.092 0.0100 0.977 0.0130 +3T4 C23 H23 SINGLE n 1.085 0.0150 0.944 0.0143 +3T4 C24 H24 SINGLE n 1.085 0.0150 0.940 0.0176 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -115,68 +159,69 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3T4 N2 C1 C5 118.054 1.50 -3T4 N2 C1 C25 122.574 1.52 -3T4 C5 C1 C25 119.372 1.58 -3T4 C1 N2 O3 118.249 1.50 -3T4 C1 N2 O4 118.249 1.50 -3T4 O3 N2 O4 123.502 1.50 -3T4 C1 C5 C6 120.532 1.50 -3T4 C1 C5 H5 119.966 1.50 -3T4 C6 C5 H5 119.502 1.50 -3T4 C5 C6 C7 120.489 1.50 -3T4 C5 C6 C23 118.898 1.50 -3T4 C7 C6 C23 120.613 1.50 -3T4 C6 C7 N8 112.551 1.55 -3T4 C6 C7 H7 109.073 1.50 -3T4 C6 C7 H7A 109.073 1.50 -3T4 N8 C7 H7 109.133 1.50 -3T4 N8 C7 H7A 109.133 1.50 -3T4 H7 C7 H7A 107.860 1.50 -3T4 C7 N8 C9 121.850 1.50 -3T4 C7 N8 HN8 118.637 1.50 -3T4 C9 N8 HN8 119.513 1.50 -3T4 N8 C9 C10 117.892 1.50 -3T4 N8 C9 O22 122.130 1.50 -3T4 C10 C9 O22 119.978 1.50 -3T4 C9 C10 C11 117.733 3.00 -3T4 C9 C10 C16 123.637 1.50 -3T4 C11 C10 C16 118.630 1.50 -3T4 C10 C11 C12 120.597 1.50 -3T4 C10 C11 H11 119.500 1.50 -3T4 C12 C11 H11 119.903 1.50 -3T4 C11 C12 C13 119.114 1.50 -3T4 C11 C12 H12 120.471 1.50 -3T4 C13 C12 H12 120.415 1.50 -3T4 CL1 C13 C12 119.325 1.50 -3T4 CL1 C13 C15 118.943 1.50 -3T4 C12 C13 C15 121.733 1.50 -3T4 C13 C15 C16 119.681 1.50 -3T4 C13 C15 H15 120.344 1.50 -3T4 C16 C15 H15 119.975 1.50 -3T4 C10 C16 C15 120.245 1.50 -3T4 C10 C16 O17 117.990 1.50 -3T4 C15 C16 O17 121.766 3.00 -3T4 C16 O17 C18 117.150 2.12 -3T4 O17 C18 C19 111.607 2.58 -3T4 O17 C18 H18 109.378 1.50 -3T4 O17 C18 H18A 109.378 1.50 -3T4 C19 C18 H18 109.314 1.50 -3T4 C19 C18 H18A 109.314 1.50 -3T4 H18 C18 H18A 108.052 1.50 -3T4 C18 C19 O20 117.215 2.48 -3T4 C18 C19 O21 117.215 2.48 -3T4 O20 C19 O21 125.570 1.50 -3T4 C6 C23 C24 120.948 1.50 -3T4 C6 C23 H23 119.512 1.50 -3T4 C24 C23 H23 119.540 1.50 -3T4 C23 C24 C25 120.011 1.50 -3T4 C23 C24 H24 119.885 1.50 -3T4 C25 C24 H24 120.105 1.50 -3T4 C1 C25 C24 120.239 1.50 -3T4 C1 C25 C26 119.584 2.08 -3T4 C24 C25 C26 120.178 1.50 -3T4 C25 C26 N27 177.968 1.50 +3T4 N2 C1 C5 118.108 2.50 +3T4 N2 C1 C25 122.950 1.92 +3T4 C5 C1 C25 118.941 2.44 +3T4 C1 N2 O3 118.252 1.50 +3T4 C1 N2 O4 118.252 1.50 +3T4 O3 N2 O4 123.496 1.50 +3T4 C1 C5 C6 120.690 1.50 +3T4 C1 C5 H5 119.726 1.50 +3T4 C6 C5 H5 119.584 1.50 +3T4 C5 C6 C7 120.506 2.06 +3T4 C5 C6 C23 118.919 1.50 +3T4 C7 C6 C23 120.576 1.67 +3T4 C6 C7 N8 112.644 2.46 +3T4 C6 C7 H7 109.042 1.50 +3T4 C6 C7 H7A 109.042 1.50 +3T4 N8 C7 H7 109.062 1.50 +3T4 N8 C7 H7A 109.062 1.50 +3T4 H7 C7 H7A 107.905 1.50 +3T4 C7 N8 C9 121.792 2.08 +3T4 C7 N8 HN8 118.604 3.00 +3T4 C9 N8 HN8 119.605 3.00 +3T4 N8 C9 C10 117.953 1.50 +3T4 N8 C9 O22 122.033 1.50 +3T4 C10 C9 O22 120.014 1.50 +3T4 C9 C10 C11 118.037 3.00 +3T4 C9 C10 C16 124.697 2.56 +3T4 C11 C10 C16 117.267 1.50 +3T4 C10 C11 C12 120.984 1.50 +3T4 C10 C11 H11 119.303 1.50 +3T4 C12 C11 H11 119.714 1.50 +3T4 C11 C12 C13 119.540 1.50 +3T4 C11 C12 H12 120.242 1.50 +3T4 C13 C12 H12 120.218 1.50 +3T4 CL1 C13 C12 119.066 1.50 +3T4 CL1 C13 C15 118.612 1.50 +3T4 C12 C13 C15 122.323 1.50 +3T4 C13 C15 C16 119.913 1.50 +3T4 C13 C15 H15 120.358 1.50 +3T4 C16 C15 H15 119.730 1.50 +3T4 C10 C16 C15 119.974 2.35 +3T4 C10 C16 O17 118.155 1.50 +3T4 C15 C16 O17 121.871 3.00 +3T4 C16 O17 C18 116.956 3.00 +3T4 O17 C18 C19 111.537 3.00 +3T4 O17 C18 H18 109.522 1.50 +3T4 O17 C18 H18A 109.522 1.50 +3T4 C19 C18 H18 109.297 1.50 +3T4 C19 C18 H18A 109.297 1.50 +3T4 H18 C18 H18A 108.091 1.50 +3T4 C18 C19 O20 117.214 3.00 +3T4 C18 C19 O21 117.214 3.00 +3T4 O20 C19 O21 125.571 1.50 +3T4 C6 C23 C24 120.991 1.50 +3T4 C6 C23 H23 119.491 1.50 +3T4 C24 C23 H23 119.518 1.50 +3T4 C23 C24 C25 120.249 1.50 +3T4 C23 C24 H24 119.685 1.50 +3T4 C25 C24 H24 120.066 1.50 +3T4 C1 C25 C24 120.210 2.09 +3T4 C1 C25 C26 119.588 3.00 +3T4 C24 C25 C26 120.202 1.50 +3T4 C25 C26 N27 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -187,91 +232,111 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3T4 sp2_sp2_1 C5 C1 N2 O3 180.000 5.0 2 -3T4 const_44 N2 C1 C25 C26 0.000 10.0 2 -3T4 const_23 N2 C1 C5 C6 180.000 10.0 2 -3T4 const_sp2_sp2_3 C9 C10 C11 C12 180.000 5.0 2 -3T4 const_48 C9 C10 C16 O17 0.000 10.0 2 -3T4 const_sp2_sp2_5 C10 C11 C12 C13 0.000 5.0 2 -3T4 const_10 C11 C12 C13 CL1 180.000 10.0 2 -3T4 const_15 CL1 C13 C15 C16 180.000 10.0 2 -3T4 const_18 C13 C15 C16 O17 180.000 10.0 2 -3T4 sp2_sp2_13 C10 C16 O17 C18 180.000 5.0 2 -3T4 sp3_sp3_1 C19 C18 O17 C16 180.000 10.0 3 -3T4 sp2_sp3_14 O20 C19 C18 O17 120.000 10.0 6 -3T4 const_33 C6 C23 C24 C25 0.000 10.0 2 -3T4 const_38 C23 C24 C25 C26 180.000 10.0 2 -3T4 other_tor_1 N27 C26 C25 C1 90.000 10.0 1 -3T4 const_26 C1 C5 C6 C7 180.000 10.0 2 -3T4 const_30 C24 C23 C6 C7 180.000 10.0 2 -3T4 sp2_sp3_2 C5 C6 C7 N8 -90.000 10.0 6 -3T4 sp2_sp3_8 C9 N8 C7 C6 120.000 10.0 6 -3T4 sp2_sp2_7 O22 C9 N8 C7 0.000 5.0 2 -3T4 sp2_sp2_9 C11 C10 C9 N8 180.000 5.0 2 +3T4 sp2_sp2_1 C5 C1 N2 O3 180.000 5.0 2 +3T4 const_0 N2 C1 C25 C26 0.000 0.0 1 +3T4 const_1 N2 C1 C5 C6 180.000 0.0 1 +3T4 const_2 C9 C10 C11 C12 180.000 0.0 1 +3T4 const_3 C9 C10 C16 O17 0.000 0.0 1 +3T4 const_4 C10 C11 C12 C13 0.000 0.0 1 +3T4 const_5 C11 C12 C13 CL1 180.000 0.0 1 +3T4 const_6 CL1 C13 C15 C16 180.000 0.0 1 +3T4 const_7 C13 C15 C16 O17 180.000 0.0 1 +3T4 sp2_sp2_2 C10 C16 O17 C18 180.000 5.0 2 +3T4 sp2_sp3_1 C19 C18 O17 C16 180.000 20.0 3 +3T4 sp2_sp3_2 O20 C19 C18 O17 120.000 20.0 6 +3T4 const_8 C6 C23 C24 C25 0.000 0.0 1 +3T4 const_9 C23 C24 C25 C26 180.000 0.0 1 +3T4 const_10 C1 C5 C6 C7 180.000 0.0 1 +3T4 const_11 C24 C23 C6 C7 180.000 0.0 1 +3T4 sp2_sp3_3 C5 C6 C7 N8 -90.000 20.0 6 +3T4 sp2_sp3_4 C9 N8 C7 C6 120.000 20.0 6 +3T4 sp2_sp2_3 O22 C9 N8 C7 0.000 5.0 2 +3T4 sp2_sp2_4 C11 C10 C9 N8 180.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3T4 plan-1 C1 0.020 -3T4 plan-1 C23 0.020 -3T4 plan-1 C24 0.020 -3T4 plan-1 C25 0.020 -3T4 plan-1 C26 0.020 -3T4 plan-1 C5 0.020 -3T4 plan-1 C6 0.020 -3T4 plan-1 C7 0.020 -3T4 plan-1 H23 0.020 -3T4 plan-1 H24 0.020 -3T4 plan-1 H5 0.020 -3T4 plan-1 N2 0.020 -3T4 plan-2 C10 0.020 -3T4 plan-2 C11 0.020 -3T4 plan-2 C12 0.020 -3T4 plan-2 C13 0.020 -3T4 plan-2 C15 0.020 -3T4 plan-2 C16 0.020 -3T4 plan-2 C9 0.020 -3T4 plan-2 CL1 0.020 -3T4 plan-2 H11 0.020 -3T4 plan-2 H12 0.020 -3T4 plan-2 H15 0.020 -3T4 plan-2 O17 0.020 -3T4 plan-3 C1 0.020 -3T4 plan-3 N2 0.020 -3T4 plan-3 O3 0.020 -3T4 plan-3 O4 0.020 -3T4 plan-4 C7 0.020 -3T4 plan-4 C9 0.020 -3T4 plan-4 HN8 0.020 -3T4 plan-4 N8 0.020 -3T4 plan-5 C10 0.020 -3T4 plan-5 C9 0.020 -3T4 plan-5 N8 0.020 -3T4 plan-5 O22 0.020 -3T4 plan-6 C18 0.020 -3T4 plan-6 C19 0.020 -3T4 plan-6 O20 0.020 -3T4 plan-6 O21 0.020 +3T4 plan-1 C1 0.020 +3T4 plan-1 C23 0.020 +3T4 plan-1 C24 0.020 +3T4 plan-1 C25 0.020 +3T4 plan-1 C26 0.020 +3T4 plan-1 C5 0.020 +3T4 plan-1 C6 0.020 +3T4 plan-1 C7 0.020 +3T4 plan-1 H23 0.020 +3T4 plan-1 H24 0.020 +3T4 plan-1 H5 0.020 +3T4 plan-1 N2 0.020 +3T4 plan-2 C10 0.020 +3T4 plan-2 C11 0.020 +3T4 plan-2 C12 0.020 +3T4 plan-2 C13 0.020 +3T4 plan-2 C15 0.020 +3T4 plan-2 C16 0.020 +3T4 plan-2 C9 0.020 +3T4 plan-2 CL1 0.020 +3T4 plan-2 H11 0.020 +3T4 plan-2 H12 0.020 +3T4 plan-2 H15 0.020 +3T4 plan-2 O17 0.020 +3T4 plan-3 C1 0.020 +3T4 plan-3 N2 0.020 +3T4 plan-3 O3 0.020 +3T4 plan-3 O4 0.020 +3T4 plan-4 C7 0.020 +3T4 plan-4 C9 0.020 +3T4 plan-4 HN8 0.020 +3T4 plan-4 N8 0.020 +3T4 plan-5 C10 0.020 +3T4 plan-5 C9 0.020 +3T4 plan-5 N8 0.020 +3T4 plan-5 O22 0.020 +3T4 plan-6 C18 0.020 +3T4 plan-6 C19 0.020 +3T4 plan-6 O20 0.020 +3T4 plan-6 O21 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3T4 ring-1 C1 YES +3T4 ring-1 C5 YES +3T4 ring-1 C6 YES +3T4 ring-1 C23 YES +3T4 ring-1 C24 YES +3T4 ring-1 C25 YES +3T4 ring-2 C10 YES +3T4 ring-2 C11 YES +3T4 ring-2 C12 YES +3T4 ring-2 C13 YES +3T4 ring-2 C15 YES +3T4 ring-2 C16 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3T4 SMILES ACDLabs 12.01 O=C(c1c(OCC(=O)O)cc(Cl)cc1)NCc2ccc(C#N)c([N+]([O-])=O)c2 -3T4 InChI InChI 1.03 InChI=1S/C17H12ClN3O6/c18-12-3-4-13(15(6-12)27-9-16(22)23)17(24)20-8-10-1-2-11(7-19)14(5-10)21(25)26/h1-6H,8-9H2,(H,20,24)(H,22,23) -3T4 InChIKey InChI 1.03 VTRDVRBVJGKWET-UHFFFAOYSA-N -3T4 SMILES_CANONICAL CACTVS 3.370 OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(C#N)c(c2)[N+]([O-])=O -3T4 SMILES CACTVS 3.370 OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(C#N)c(c2)[N+]([O-])=O -3T4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 c1cc(c(cc1CNC(=O)c2ccc(cc2OCC(=O)O)Cl)[N+](=O)[O-])C#N -3T4 SMILES "OpenEye OEToolkits" 1.7.2 c1cc(c(cc1CNC(=O)c2ccc(cc2OCC(=O)O)Cl)[N+](=O)[O-])C#N +3T4 SMILES ACDLabs 12.01 "O=C(c1c(OCC(=O)O)cc(Cl)cc1)NCc2ccc(C#N)c([N+]([O-])=O)c2" +3T4 InChI InChI 1.03 "InChI=1S/C17H12ClN3O6/c18-12-3-4-13(15(6-12)27-9-16(22)23)17(24)20-8-10-1-2-11(7-19)14(5-10)21(25)26/h1-6H,8-9H2,(H,20,24)(H,22,23)" +3T4 InChIKey InChI 1.03 VTRDVRBVJGKWET-UHFFFAOYSA-N +3T4 SMILES_CANONICAL CACTVS 3.370 "OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(C#N)c(c2)[N+]([O-])=O" +3T4 SMILES CACTVS 3.370 "OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(C#N)c(c2)[N+]([O-])=O" +3T4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(c(cc1CNC(=O)c2ccc(cc2OCC(=O)O)Cl)[N+](=O)[O-])C#N" +3T4 SMILES "OpenEye OEToolkits" 1.7.2 "c1cc(c(cc1CNC(=O)c2ccc(cc2OCC(=O)O)Cl)[N+](=O)[O-])C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3T4 acedrg 243 "dictionary generator" -3T4 acedrg_database 11 "data source" -3T4 rdkit 2017.03.2 "Chemoinformatics tool" -3T4 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3T4 acedrg 326 "dictionary generator" +3T4 acedrg_database 12 "data source" +3T4 rdkit 2023.03.3 "Chemoinformatics tool" +3T4 servalcat 0.4.120 'optimization tool' diff --git a/3/3UJ.cif b/3/3UJ.cif index 6ed4f28bf..7e60f05c7 100644 --- a/3/3UJ.cif +++ b/3/3UJ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,204 +7,296 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3UJ 3UJ "5-cyano-2'-{4-[2-(3-methyl-1H-indol-1-yl)ethyl]piperazin-1-yl}-N-[3-(pyrrolidin-1-yl)propyl]biphenyl-3-carboxamide" NON-POLYMER 85 43 . -# +3UJ 3UJ "5-cyano-2'-{4-[2-(3-methyl-1H-indol-1-yl)ethyl]piperazin-1-yl}-N-[3-(pyrrolidin-1-yl)propyl]biphenyl-3-carboxamide" NON-POLYMER 85 43 . + data_comp_3UJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3UJ C7 C CR16 0 -17.780 -22.477 27.612 -3UJ C6 C CR16 0 -20.995 -31.549 34.863 -3UJ C1 C CSP 0 -16.823 -27.025 24.201 -3UJ C5 C CR16 0 -17.448 -22.242 29.987 -3UJ C4 C CR16 0 -18.978 -30.212 34.857 -3UJ C3 C CR16 0 -17.450 -21.698 28.712 -3UJ C2 C CR16 0 -20.007 -30.865 35.541 -3UJ C8 C CR16 0 -18.906 -30.222 33.479 -3UJ C9 C CR16 0 -17.772 -23.572 30.198 -3UJ C10 C CR16 0 -17.500 -25.436 25.955 -3UJ C11 C CR16 0 -19.114 -26.161 24.316 -3UJ C12 C CR16 0 -19.754 -24.613 26.037 -3UJ C13 C CR15 0 -21.224 -31.854 31.236 -3UJ C14 C CR6 0 -17.823 -26.201 24.830 -3UJ C15 C CR56 0 -20.956 -31.583 33.458 -3UJ C16 C CR6 0 -18.116 -23.821 27.767 -3UJ C17 C CR6 0 -18.462 -24.633 26.569 -3UJ C18 C CR6 0 -20.089 -25.368 24.914 -3UJ C19 C CR5 0 -21.786 -32.176 32.440 -3UJ C20 C CR56 0 -19.905 -30.914 32.791 -3UJ C21 C CR6 0 -18.105 -24.392 29.127 -3UJ C22 C C 0 -21.491 -25.325 24.371 -3UJ C23 C CH2 0 -22.973 -30.567 28.231 -3UJ C24 C CH2 0 -23.838 -29.832 29.233 -3UJ C25 C CH2 0 -22.993 -29.712 26.976 -3UJ C26 C CH2 0 -24.009 -28.463 28.627 -3UJ C27 C CH2 0 -19.806 -26.237 29.154 -3UJ C28 C CH2 0 -17.465 -26.734 29.783 -3UJ C29 C CH2 0 -19.810 -27.493 28.312 -3UJ C30 C CH2 0 -17.565 -28.038 29.016 -3UJ C31 C CH3 0 -23.020 -32.981 32.699 -3UJ C32 C CH2 0 -24.152 -27.726 24.888 -3UJ C33 C CH2 0 -19.229 -30.559 30.376 -3UJ C34 C CH2 0 -23.939 -27.509 26.382 -3UJ C35 C CH2 0 -19.485 -29.079 30.171 -3UJ C36 C CH2 0 -23.558 -26.627 24.029 -3UJ N37 N NSP 0 -16.070 -27.737 23.703 -3UJ N38 N NR5 0 -20.088 -31.105 31.423 -3UJ N39 N NR6 0 -18.439 -25.730 29.327 -3UJ N40 N NT 0 -24.048 -28.717 27.192 -3UJ N41 N NT 0 -18.953 -28.536 28.907 -3UJ N42 N NH1 0 -22.120 -26.501 24.238 -3UJ O43 O O 0 -22.031 -24.244 24.134 -3UJ H1 H H 0 -17.777 -22.093 26.751 -3UJ H2 H H 0 -21.686 -31.988 35.333 -3UJ H3 H H 0 -17.221 -21.699 30.724 -3UJ H4 H H 0 -18.318 -29.754 35.346 -3UJ H5 H H 0 -17.226 -20.791 28.590 -3UJ H6 H H 0 -20.024 -30.838 36.485 -3UJ H7 H H 0 -18.212 -29.782 33.020 -3UJ H8 H H 0 -17.765 -23.925 31.069 -3UJ H9 H H 0 -16.625 -25.458 26.304 -3UJ H10 H H 0 -19.335 -26.681 23.555 -3UJ H11 H H 0 -20.410 -24.074 26.447 -3UJ H12 H H 0 -21.563 -32.114 30.393 -3UJ H13 H H 0 -22.060 -30.662 28.568 -3UJ H14 H H 0 -23.336 -31.457 28.049 -3UJ H15 H H 0 -24.702 -30.277 29.343 -3UJ H16 H H 0 -23.395 -29.776 30.104 -3UJ H17 H H 0 -23.195 -30.261 26.186 -3UJ H18 H H 0 -22.124 -29.272 26.839 -3UJ H19 H H 0 -23.254 -27.876 28.856 -3UJ H20 H H 0 -24.844 -28.042 28.929 -3UJ H21 H H 0 -20.356 -25.554 28.715 -3UJ H22 H H 0 -20.201 -26.423 30.031 -3UJ H23 H H 0 -16.559 -26.374 29.678 -3UJ H24 H H 0 -17.604 -26.907 30.737 -3UJ H25 H H 0 -20.725 -27.826 28.227 -3UJ H26 H H 0 -19.483 -27.280 27.415 -3UJ H27 H H 0 -17.017 -28.714 29.462 -3UJ H28 H H 0 -17.202 -27.907 28.117 -3UJ H29 H H 0 -23.253 -32.927 33.641 -3UJ H30 H H 0 -22.859 -33.909 32.459 -3UJ H31 H H 0 -23.754 -32.633 32.165 -3UJ H32 H H 0 -25.116 -27.776 24.706 -3UJ H33 H H 0 -23.751 -28.579 24.617 -3UJ H34 H H 0 -18.298 -30.701 30.626 -3UJ H35 H H 0 -19.397 -31.041 29.545 -3UJ H36 H H 0 -24.599 -26.859 26.700 -3UJ H37 H H 0 -23.056 -27.116 26.529 -3UJ H38 H H 0 -19.103 -28.613 30.924 -3UJ H39 H H 0 -20.442 -28.946 30.206 -3UJ H40 H H 0 -24.004 -25.780 24.243 -3UJ H41 H H 0 -23.729 -26.828 23.083 -3UJ H44 H H 0 -21.652 -27.237 24.277 +3UJ C7 C1 C CR16 0 2.724 -4.350 0.951 +3UJ C6 C2 C CR16 0 -5.895 3.712 2.587 +3UJ C1 C3 C CSP 0 1.848 -4.709 -4.268 +3UJ C5 C4 C CR16 0 2.020 -4.186 3.226 +3UJ C4 C5 C CR16 0 -4.803 3.344 4.707 +3UJ C3 C6 C CR16 0 2.841 -4.737 2.269 +3UJ C2 C7 C CR16 0 -5.408 4.192 3.782 +3UJ C8 C8 C CR16 0 -4.664 1.994 4.470 +3UJ C9 C9 C CR16 0 1.083 -3.232 2.887 +3UJ C10 C10 C CR16 0 1.825 -4.022 -1.913 +3UJ C11 C11 C CR16 0 1.787 -2.341 -3.629 +3UJ C12 C12 C CR16 0 1.760 -1.711 -1.326 +3UJ C13 C13 C CR15 0 -5.771 0.251 1.499 +3UJ C14 C14 C CR6 0 1.819 -3.678 -3.259 +3UJ C15 C15 C CR56 0 -5.772 2.344 2.308 +3UJ C16 C16 C CR6 0 1.810 -3.366 0.552 +3UJ C17 C17 C CR6 0 1.836 -3.043 -0.914 +3UJ C18 C18 C CR6 0 1.723 -1.331 -2.670 +3UJ C19 C19 C CR5 0 -6.155 1.510 1.190 +3UJ C20 C20 C CR56 0 -5.156 1.504 3.260 +3UJ C21 C21 C CR6 0 0.972 -2.741 1.581 +3UJ C22 C22 C C 0 1.706 0.108 -3.140 +3UJ C23 C23 C CH2 0 6.215 1.194 -3.515 +3UJ C24 C24 C CH2 0 6.236 2.676 -3.847 +3UJ C25 C25 C CH2 0 5.369 1.074 -2.263 +3UJ C26 C26 C CH2 0 5.384 3.342 -2.784 +3UJ C27 C27 C CH2 0 -1.135 -2.016 0.323 +3UJ C28 C28 C CH2 0 -0.106 -0.468 2.011 +3UJ C29 C29 C CH2 0 -2.540 -1.755 0.837 +3UJ C30 C30 C CH2 0 -1.441 0.251 1.904 +3UJ C31 C31 C CH3 0 -6.840 1.970 -0.050 +3UJ C32 C32 C CH2 0 2.289 3.164 -1.360 +3UJ C33 C33 C CH2 0 -4.632 -0.993 3.374 +3UJ C34 C34 C CH2 0 3.662 2.531 -1.104 +3UJ C35 C35 C CH2 0 -3.124 -1.114 3.238 +3UJ C36 C36 C CH2 0 1.457 2.497 -2.461 +3UJ N37 N1 N NSP 0 1.872 -5.525 -5.067 +3UJ N38 N2 N NH0 0 -5.162 0.216 2.742 +3UJ N39 N3 N NH0 0 -0.104 -1.788 1.351 +3UJ N40 N4 N N30 0 4.502 2.267 -2.292 +3UJ N41 N5 N N30 0 -2.631 -0.685 1.918 +3UJ N42 N6 N NH1 0 1.276 1.055 -2.284 +3UJ O43 O1 O O 0 2.155 0.395 -4.257 +3UJ H1 H1 H H 0 3.312 -4.721 0.316 +3UJ H2 H2 H H 0 -6.303 4.292 1.966 +3UJ H3 H3 H H 0 2.094 -4.466 4.124 +3UJ H4 H4 H H 0 -4.480 3.702 5.516 +3UJ H5 H5 H H 0 3.475 -5.391 2.512 +3UJ H6 H6 H H 0 -5.486 5.111 3.979 +3UJ H7 H7 H H 0 -4.254 1.429 5.099 +3UJ H8 H8 H H 0 0.538 -2.872 3.561 +3UJ H9 H9 H H 0 1.861 -4.935 -1.669 +3UJ H10 H10 H H 0 1.765 -2.115 -4.548 +3UJ H11 H11 H H 0 1.746 -1.039 -0.663 +3UJ H12 H12 H H 0 -5.890 -0.509 0.955 +3UJ H13 H13 H H 0 5.820 0.681 -4.250 +3UJ H14 H14 H H 0 7.122 0.863 -3.353 +3UJ H15 H15 H H 0 7.152 3.021 -3.822 +3UJ H16 H16 H H 0 5.864 2.835 -4.738 +3UJ H17 H17 H H 0 4.820 0.271 -2.290 +3UJ H18 H18 H H 0 5.927 1.046 -1.462 +3UJ H19 H19 H H 0 5.938 3.714 -2.070 +3UJ H20 H20 H H 0 4.845 4.056 -3.166 +3UJ H21 H21 H H 0 -0.964 -1.437 -0.451 +3UJ H22 H22 H H 0 -1.078 -2.944 0.013 +3UJ H23 H23 H H 0 0.589 0.091 1.605 +3UJ H24 H24 H H 0 0.118 -0.576 2.958 +3UJ H25 H25 H H 0 -2.910 -2.601 1.175 +3UJ H26 H26 H H 0 -3.100 -1.476 0.079 +3UJ H27 H27 H H 0 -1.516 0.886 2.651 +3UJ H28 H28 H H 0 -1.456 0.780 1.075 +3UJ H29 H29 H H 0 -7.397 2.740 0.150 +3UJ H30 H30 H H 0 -7.396 1.256 -0.401 +3UJ H31 H31 H H 0 -6.178 2.218 -0.716 +3UJ H32 H32 H H 0 1.772 3.142 -0.526 +3UJ H33 H33 H H 0 2.418 4.108 -1.601 +3UJ H34 H34 H H 0 -4.868 -0.983 4.323 +3UJ H35 H35 H H 0 -5.051 -1.775 2.961 +3UJ H36 H36 H H 0 3.525 1.695 -0.622 +3UJ H37 H37 H H 0 4.157 3.100 -0.487 +3UJ H38 H38 H H 0 -2.731 -0.568 3.940 +3UJ H39 H39 H H 0 -2.876 -2.039 3.407 +3UJ H40 H40 H H 0 0.574 2.918 -2.487 +3UJ H41 H41 H H 0 1.882 2.670 -3.325 +3UJ H44 H44 H H 0 0.803 0.837 -1.591 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3UJ C7 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +3UJ C6 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +3UJ C1 C(C[6a]C[6a]2)(N) +3UJ C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +3UJ C4 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +3UJ C3 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +3UJ C2 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +3UJ C8 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +3UJ C9 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|C<4>} +3UJ C10 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +3UJ C11 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +3UJ C12 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +3UJ C13 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>} +3UJ C14 C[6a](C[6a]C[6a]H)2(CN){3|C<3>} +3UJ C15 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>} +3UJ C16 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]2)(C[6a]C[6a]H){2|C<4>,3|C<3>,4|H<1>} +3UJ C17 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<2>,1|H<1>,1|N<3>,4|C<3>} +3UJ C18 C[6a](C[6a]C[6a]H)2(CNO){1|C<2>,2|C<3>} +3UJ C19 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>} +3UJ C20 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>} +3UJ C21 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6]C[6]2){2|C<4>,3|C<3>,6|H<1>} +3UJ C22 C(C[6a]C[6a]2)(NCH)(O) +3UJ C23 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<4>,2|H<1>} +3UJ C24 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<4>,2|H<1>} +3UJ C25 C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>} +3UJ C26 C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>} +3UJ C27 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>} +3UJ C28 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>} +3UJ C29 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +3UJ C30 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +3UJ C31 C(C[5a]C[5a,6a]C[5a])(H)3 +3UJ C32 C(CN[5]HH)(CHHN)(H)2 +3UJ C33 C(N[5a]C[5a,6a]C[5a])(CN[6]HH)(H)2 +3UJ C34 C(N[5]C[5]2)(CCHH)(H)2 +3UJ C35 C(N[6]C[6]2)(CN[5a]HH)(H)2 +3UJ C36 C(CCHH)(NCH)(H)2 +3UJ N37 N(CC[6a]) +3UJ N38 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>} +3UJ N39 N[6](C[6a]C[6a]2)(C[6]C[6]HH)2{1|N<3>,3|C<3>,5|H<1>} +3UJ N40 N[5](C[5]C[5]HH)2(CCHH){4|H<1>} +3UJ N41 N[6](C[6]C[6]HH)2(CCHH){1|N<3>,4|H<1>} +3UJ N42 N(CC[6a]O)(CCHH)(H) +3UJ O43 O(CC[6a]N) +3UJ H1 H(C[6a]C[6a]2) +3UJ H2 H(C[6a]C[5a,6a]C[6a]) +3UJ H3 H(C[6a]C[6a]2) +3UJ H4 H(C[6a]C[6a]2) +3UJ H5 H(C[6a]C[6a]2) +3UJ H6 H(C[6a]C[6a]2) +3UJ H7 H(C[6a]C[5a,6a]C[6a]) +3UJ H8 H(C[6a]C[6a]2) +3UJ H9 H(C[6a]C[6a]2) +3UJ H10 H(C[6a]C[6a]2) +3UJ H11 H(C[6a]C[6a]2) +3UJ H12 H(C[5a]C[5a]N[5a]) +3UJ H13 H(C[5]C[5]2H) +3UJ H14 H(C[5]C[5]2H) +3UJ H15 H(C[5]C[5]2H) +3UJ H16 H(C[5]C[5]2H) +3UJ H17 H(C[5]C[5]N[5]H) +3UJ H18 H(C[5]C[5]N[5]H) +3UJ H19 H(C[5]C[5]N[5]H) +3UJ H20 H(C[5]C[5]N[5]H) +3UJ H21 H(C[6]C[6]N[6]H) +3UJ H22 H(C[6]C[6]N[6]H) +3UJ H23 H(C[6]C[6]N[6]H) +3UJ H24 H(C[6]C[6]N[6]H) +3UJ H25 H(C[6]C[6]N[6]H) +3UJ H26 H(C[6]C[6]N[6]H) +3UJ H27 H(C[6]C[6]N[6]H) +3UJ H28 H(C[6]C[6]N[6]H) +3UJ H29 H(CC[5a]HH) +3UJ H30 H(CC[5a]HH) +3UJ H31 H(CC[5a]HH) +3UJ H32 H(CCCH) +3UJ H33 H(CCCH) +3UJ H34 H(CN[5a]CH) +3UJ H35 H(CN[5a]CH) +3UJ H36 H(CN[5]CH) +3UJ H37 H(CN[5]CH) +3UJ H38 H(CN[6]CH) +3UJ H39 H(CN[6]CH) +3UJ H40 H(CCHN) +3UJ H41 H(CCHN) +3UJ H44 H(NCC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3UJ C36 N42 SINGLE n 1.455 0.0100 1.455 0.0100 -3UJ C32 C36 SINGLE n 1.515 0.0135 1.515 0.0135 -3UJ C22 N42 SINGLE n 1.333 0.0111 1.333 0.0111 -3UJ C1 N37 TRIPLE n 1.149 0.0200 1.149 0.0200 -3UJ C32 C34 SINGLE n 1.518 0.0144 1.518 0.0144 -3UJ C11 C18 DOUBLE y 1.388 0.0100 1.388 0.0100 -3UJ C11 C14 SINGLE y 1.387 0.0100 1.387 0.0100 -3UJ C1 C14 SINGLE n 1.441 0.0104 1.441 0.0104 -3UJ C22 O43 DOUBLE n 1.230 0.0114 1.230 0.0114 -3UJ C18 C22 SINGLE n 1.502 0.0100 1.502 0.0100 -3UJ C12 C18 SINGLE y 1.391 0.0100 1.391 0.0100 -3UJ C10 C14 DOUBLE y 1.394 0.0100 1.394 0.0100 -3UJ C34 N40 SINGLE n 1.455 0.0116 1.455 0.0116 -3UJ C25 N40 SINGLE n 1.459 0.0153 1.459 0.0153 -3UJ C26 N40 SINGLE n 1.459 0.0153 1.459 0.0153 -3UJ C12 C17 DOUBLE y 1.393 0.0110 1.393 0.0110 -3UJ C10 C17 SINGLE y 1.392 0.0100 1.392 0.0100 -3UJ C23 C25 SINGLE n 1.514 0.0158 1.514 0.0158 -3UJ C16 C17 SINGLE n 1.487 0.0100 1.487 0.0100 -3UJ C24 C26 SINGLE n 1.514 0.0158 1.514 0.0158 -3UJ C23 C24 SINGLE n 1.518 0.0200 1.518 0.0200 -3UJ C27 C29 SINGLE n 1.511 0.0100 1.511 0.0100 -3UJ C29 N41 SINGLE n 1.469 0.0137 1.469 0.0137 -3UJ C7 C16 DOUBLE y 1.392 0.0100 1.392 0.0100 -3UJ C16 C21 SINGLE y 1.461 0.0200 1.461 0.0200 -3UJ C27 N39 SINGLE n 1.467 0.0100 1.467 0.0100 -3UJ C7 C3 SINGLE y 1.383 0.0100 1.383 0.0100 -3UJ C21 N39 SINGLE n 1.387 0.0200 1.387 0.0200 -3UJ C28 N39 SINGLE n 1.467 0.0100 1.467 0.0100 -3UJ C30 N41 SINGLE n 1.469 0.0137 1.469 0.0137 -3UJ C35 N41 SINGLE n 1.467 0.0119 1.467 0.0119 -3UJ C9 C21 DOUBLE y 1.385 0.0135 1.385 0.0135 -3UJ C28 C30 SINGLE n 1.511 0.0100 1.511 0.0100 -3UJ C5 C3 DOUBLE y 1.381 0.0102 1.381 0.0102 -3UJ C33 C35 SINGLE n 1.516 0.0100 1.516 0.0100 -3UJ C5 C9 SINGLE y 1.381 0.0100 1.381 0.0100 -3UJ C33 N38 SINGLE n 1.460 0.0100 1.460 0.0100 -3UJ C13 N38 SINGLE y 1.372 0.0110 1.372 0.0110 -3UJ C20 N38 SINGLE y 1.395 0.0127 1.395 0.0127 -3UJ C13 C19 DOUBLE y 1.365 0.0129 1.365 0.0129 -3UJ C8 C20 DOUBLE y 1.393 0.0100 1.393 0.0100 -3UJ C15 C20 SINGLE y 1.413 0.0100 1.413 0.0100 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SINGLE n 1.089 0.0100 0.978 0.0105 -3UJ C25 H17 SINGLE n 1.089 0.0100 0.983 0.0122 -3UJ C25 H18 SINGLE n 1.089 0.0100 0.983 0.0122 -3UJ C26 H19 SINGLE n 1.089 0.0100 0.983 0.0122 -3UJ C26 H20 SINGLE n 1.089 0.0100 0.983 0.0122 -3UJ C27 H21 SINGLE n 1.089 0.0100 0.980 0.0187 -3UJ C27 H22 SINGLE n 1.089 0.0100 0.980 0.0187 -3UJ C28 H23 SINGLE n 1.089 0.0100 0.980 0.0187 -3UJ C28 H24 SINGLE n 1.089 0.0100 0.980 0.0187 -3UJ C29 H25 SINGLE n 1.089 0.0100 0.978 0.0109 -3UJ C29 H26 SINGLE n 1.089 0.0100 0.978 0.0109 -3UJ C30 H27 SINGLE n 1.089 0.0100 0.978 0.0109 -3UJ C30 H28 SINGLE n 1.089 0.0100 0.978 0.0109 -3UJ C31 H29 SINGLE n 1.089 0.0100 0.972 0.0139 -3UJ C31 H30 SINGLE n 1.089 0.0100 0.972 0.0139 -3UJ C31 H31 SINGLE n 1.089 0.0100 0.972 0.0139 -3UJ C32 H32 SINGLE n 1.089 0.0100 0.982 0.0100 -3UJ C32 H33 SINGLE n 1.089 0.0100 0.982 0.0100 -3UJ C33 H34 SINGLE n 1.089 0.0100 0.975 0.0191 -3UJ C33 H35 SINGLE n 1.089 0.0100 0.975 0.0191 -3UJ C34 H36 SINGLE n 1.089 0.0100 0.979 0.0150 -3UJ C34 H37 SINGLE n 1.089 0.0100 0.979 0.0150 -3UJ C35 H38 SINGLE n 1.089 0.0100 0.966 0.0100 -3UJ C35 H39 SINGLE n 1.089 0.0100 0.966 0.0100 -3UJ C36 H40 SINGLE n 1.089 0.0100 0.981 0.0152 -3UJ C36 H41 SINGLE n 1.089 0.0100 0.981 0.0152 -3UJ N42 H44 SINGLE n 1.016 0.0100 0.873 0.0200 +3UJ C36 N42 SINGLE n 1.457 0.0100 1.457 0.0100 +3UJ C32 C36 SINGLE n 1.519 0.0200 1.519 0.0200 +3UJ C22 N42 SINGLE n 1.337 0.0100 1.337 0.0100 +3UJ C1 N37 TRIPLE n 1.143 0.0104 1.143 0.0104 +3UJ C32 C34 SINGLE n 1.518 0.0200 1.518 0.0200 +3UJ C11 C18 DOUBLE y 1.392 0.0100 1.392 0.0100 +3UJ C11 C14 SINGLE y 1.389 0.0100 1.389 0.0100 +3UJ C1 C14 SINGLE n 1.443 0.0104 1.443 0.0104 +3UJ C22 O43 DOUBLE n 1.230 0.0143 1.230 0.0143 +3UJ C18 C22 SINGLE n 1.501 0.0108 1.501 0.0108 +3UJ C12 C18 SINGLE y 1.393 0.0100 1.393 0.0100 +3UJ C10 C14 DOUBLE y 1.390 0.0100 1.390 0.0100 +3UJ C34 N40 SINGLE n 1.462 0.0133 1.462 0.0133 +3UJ C25 N40 SINGLE n 1.469 0.0100 1.469 0.0100 +3UJ C26 N40 SINGLE n 1.469 0.0100 1.469 0.0100 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SINGLE n 1.085 0.0150 0.947 0.0149 +3UJ C12 H11 SINGLE n 1.085 0.0150 0.947 0.0200 +3UJ C13 H12 SINGLE n 1.085 0.0150 0.942 0.0200 +3UJ C23 H13 SINGLE n 1.092 0.0100 0.979 0.0200 +3UJ C23 H14 SINGLE n 1.092 0.0100 0.979 0.0200 +3UJ C24 H15 SINGLE n 1.092 0.0100 0.979 0.0200 +3UJ C24 H16 SINGLE n 1.092 0.0100 0.979 0.0200 +3UJ C25 H17 SINGLE n 1.092 0.0100 0.973 0.0200 +3UJ C25 H18 SINGLE n 1.092 0.0100 0.973 0.0200 +3UJ C26 H19 SINGLE n 1.092 0.0100 0.973 0.0200 +3UJ C26 H20 SINGLE n 1.092 0.0100 0.973 0.0200 +3UJ C27 H21 SINGLE n 1.092 0.0100 0.980 0.0165 +3UJ C27 H22 SINGLE n 1.092 0.0100 0.980 0.0165 +3UJ C28 H23 SINGLE n 1.092 0.0100 0.980 0.0165 +3UJ C28 H24 SINGLE n 1.092 0.0100 0.980 0.0165 +3UJ C29 H25 SINGLE n 1.092 0.0100 0.983 0.0115 +3UJ C29 H26 SINGLE n 1.092 0.0100 0.983 0.0115 +3UJ C30 H27 SINGLE n 1.092 0.0100 0.983 0.0115 +3UJ C30 H28 SINGLE n 1.092 0.0100 0.983 0.0115 +3UJ C31 H29 SINGLE n 1.092 0.0100 0.971 0.0180 +3UJ C31 H30 SINGLE n 1.092 0.0100 0.971 0.0180 +3UJ C31 H31 SINGLE n 1.092 0.0100 0.971 0.0180 +3UJ C32 H32 SINGLE n 1.092 0.0100 0.982 0.0161 +3UJ C32 H33 SINGLE n 1.092 0.0100 0.982 0.0161 +3UJ C33 H34 SINGLE n 1.092 0.0100 0.978 0.0181 +3UJ C33 H35 SINGLE n 1.092 0.0100 0.978 0.0181 +3UJ C34 H36 SINGLE n 1.092 0.0100 0.972 0.0200 +3UJ C34 H37 SINGLE n 1.092 0.0100 0.972 0.0200 +3UJ C35 H38 SINGLE n 1.092 0.0100 0.972 0.0123 +3UJ C35 H39 SINGLE n 1.092 0.0100 0.972 0.0123 +3UJ C36 H40 SINGLE n 1.092 0.0100 0.979 0.0175 +3UJ C36 H41 SINGLE n 1.092 0.0100 0.979 0.0175 +3UJ N42 H44 SINGLE n 1.013 0.0120 0.868 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -213,169 +304,170 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3UJ C16 C7 C3 120.557 1.50 -3UJ C16 C7 H1 119.685 1.50 -3UJ C3 C7 H1 119.758 1.50 -3UJ C15 C6 C2 118.831 1.50 -3UJ C15 C6 H2 120.498 1.50 -3UJ C2 C6 H2 120.670 1.50 -3UJ N37 C1 C14 177.968 1.50 -3UJ C3 C5 C9 120.331 1.50 -3UJ C3 C5 H3 119.998 1.50 -3UJ C9 C5 H3 119.674 1.50 -3UJ C8 C4 C2 121.643 1.50 -3UJ C8 C4 H4 119.124 1.50 -3UJ C2 C4 H4 119.233 1.50 -3UJ C7 C3 C5 120.034 1.50 -3UJ C7 C3 H5 119.931 1.50 -3UJ C5 C3 H5 120.035 1.50 -3UJ C4 C2 C6 121.227 1.50 -3UJ C4 C2 H6 119.309 1.50 -3UJ C6 C2 H6 119.464 1.50 -3UJ C20 C8 C4 117.300 1.50 -3UJ C20 C8 H7 121.267 1.50 -3UJ C4 C8 H7 121.433 1.50 -3UJ C21 C9 C5 119.932 1.50 -3UJ C21 C9 H8 119.850 1.50 -3UJ C5 C9 H8 120.217 1.50 -3UJ C14 C10 C17 120.430 1.50 -3UJ C14 C10 H9 120.114 1.50 -3UJ C17 C10 H9 119.456 1.50 -3UJ C18 C11 C14 120.533 1.50 -3UJ C18 C11 H10 119.649 1.50 -3UJ C14 C11 H10 119.824 1.50 -3UJ C18 C12 C17 121.550 1.50 -3UJ C18 C12 H11 119.444 1.50 -3UJ C17 C12 H11 119.005 1.50 -3UJ N38 C13 C19 109.830 1.50 -3UJ N38 C13 H12 124.888 1.50 -3UJ C19 C13 H12 125.282 1.50 -3UJ C11 C14 C1 120.030 1.50 -3UJ C11 C14 C10 119.632 1.50 -3UJ C1 C14 C10 120.339 1.50 -3UJ C20 C15 C19 107.274 1.50 -3UJ C20 C15 C6 118.761 1.50 -3UJ C19 C15 C6 133.965 1.50 -3UJ C17 C16 C7 119.624 1.53 -3UJ C17 C16 C21 120.804 1.91 -3UJ C7 C16 C21 119.572 1.80 -3UJ C12 C17 C10 118.459 1.50 -3UJ C12 C17 C16 120.771 1.52 -3UJ C10 C17 C16 120.771 1.52 -3UJ C11 C18 C22 120.526 2.64 -3UJ C11 C18 C12 119.391 1.50 -3UJ C22 C18 C12 120.083 2.89 -3UJ C13 C19 C15 106.529 1.50 -3UJ C13 C19 C31 128.295 1.50 -3UJ C15 C19 C31 125.176 1.50 -3UJ N38 C20 C8 129.788 1.50 -3UJ N38 C20 C15 107.974 1.50 -3UJ C8 C20 C15 122.239 1.50 -3UJ C16 C21 N39 119.162 1.50 -3UJ C16 C21 C9 119.572 1.80 -3UJ N39 C21 C9 121.265 1.79 -3UJ N42 C22 O43 122.164 1.50 -3UJ N42 C22 C18 116.868 1.50 -3UJ O43 C22 C18 120.968 1.50 -3UJ C25 C23 C24 104.440 1.79 -3UJ C25 C23 H13 110.793 1.50 -3UJ C25 C23 H14 110.793 1.50 -3UJ C24 C23 H13 110.800 1.50 -3UJ C24 C23 H14 110.800 1.50 -3UJ H13 C23 H14 108.899 1.50 -3UJ C26 C24 C23 104.440 1.79 -3UJ C26 C24 H15 110.793 1.50 -3UJ C26 C24 H16 110.793 1.50 -3UJ C23 C24 H15 110.800 1.50 -3UJ C23 C24 H16 110.800 1.50 -3UJ H15 C24 H16 108.899 1.50 -3UJ N40 C25 C23 104.312 1.50 -3UJ N40 C25 H17 110.734 1.50 -3UJ N40 C25 H18 110.734 1.50 -3UJ C23 C25 H17 111.171 1.50 -3UJ C23 C25 H18 111.171 1.50 -3UJ H17 C25 H18 108.998 1.50 -3UJ N40 C26 C24 104.312 1.50 -3UJ N40 C26 H19 110.734 1.50 -3UJ N40 C26 H20 110.734 1.50 -3UJ C24 C26 H19 111.171 1.50 -3UJ C24 C26 H20 111.171 1.50 -3UJ H19 C26 H20 108.998 1.50 -3UJ C29 C27 N39 110.858 1.50 -3UJ C29 C27 H21 109.514 1.50 -3UJ C29 C27 H22 109.514 1.50 -3UJ N39 C27 H21 109.542 1.50 -3UJ N39 C27 H22 109.542 1.50 -3UJ H21 C27 H22 108.196 1.50 -3UJ N39 C28 C30 110.858 1.50 -3UJ N39 C28 H23 109.542 1.50 -3UJ N39 C28 H24 109.542 1.50 -3UJ C30 C28 H23 109.514 1.50 -3UJ C30 C28 H24 109.514 1.50 -3UJ H23 C28 H24 108.196 1.50 -3UJ C27 C29 N41 110.815 1.50 -3UJ C27 C29 H25 109.482 1.50 -3UJ C27 C29 H26 109.482 1.50 -3UJ N41 C29 H25 109.491 1.50 -3UJ N41 C29 H26 109.491 1.50 -3UJ H25 C29 H26 108.187 1.50 -3UJ N41 C30 C28 110.815 1.50 -3UJ N41 C30 H27 109.491 1.50 -3UJ N41 C30 H28 109.491 1.50 -3UJ C28 C30 H27 109.482 1.50 -3UJ C28 C30 H28 109.482 1.50 -3UJ H27 C30 H28 108.187 1.50 -3UJ C19 C31 H29 109.462 1.50 -3UJ C19 C31 H30 109.462 1.50 -3UJ C19 C31 H31 109.462 1.50 -3UJ H29 C31 H30 109.292 1.50 -3UJ H29 C31 H31 109.292 1.50 -3UJ H30 C31 H31 109.292 1.50 -3UJ C36 C32 C34 113.589 1.50 -3UJ C36 C32 H32 108.517 1.50 -3UJ C36 C32 H33 108.517 1.50 -3UJ C34 C32 H32 109.118 1.50 -3UJ C34 C32 H33 109.118 1.50 -3UJ H32 C32 H33 107.858 1.50 -3UJ C35 C33 N38 112.322 1.50 -3UJ C35 C33 H34 109.478 2.23 -3UJ C35 C33 H35 109.478 2.23 -3UJ N38 C33 H34 108.820 1.50 -3UJ N38 C33 H35 108.820 1.50 -3UJ H34 C33 H35 107.991 1.50 -3UJ C32 C34 N40 113.331 1.50 -3UJ C32 C34 H36 109.177 1.50 -3UJ C32 C34 H37 109.177 1.50 -3UJ N40 C34 H36 109.094 1.50 -3UJ N40 C34 H37 109.094 1.50 -3UJ H36 C34 H37 107.877 1.91 -3UJ N41 C35 C33 113.409 2.39 -3UJ N41 C35 H38 109.662 1.50 -3UJ N41 C35 H39 109.662 1.50 -3UJ C33 C35 H38 108.071 1.67 -3UJ C33 C35 H39 108.071 1.67 -3UJ H38 C35 H39 107.868 1.50 -3UJ N42 C36 C32 112.211 1.50 -3UJ N42 C36 H40 109.020 1.50 -3UJ N42 C36 H41 109.020 1.50 -3UJ C32 C36 H40 109.165 1.50 -3UJ C32 C36 H41 109.165 1.50 -3UJ H40 C36 H41 107.877 1.50 -3UJ C33 N38 C13 126.343 1.50 -3UJ C33 N38 C20 125.264 1.70 -3UJ C13 N38 C20 108.392 1.50 -3UJ C27 N39 C21 123.506 1.63 -3UJ C27 N39 C28 112.989 2.47 -3UJ C21 N39 C28 123.506 1.63 -3UJ C34 N40 C25 114.607 1.50 -3UJ C34 N40 C26 114.607 1.50 -3UJ C25 N40 C26 103.876 1.50 -3UJ C29 N41 C30 108.582 1.50 -3UJ C29 N41 C35 111.219 1.66 -3UJ C30 N41 C35 111.219 1.66 -3UJ C36 N42 C22 121.796 1.50 -3UJ C36 N42 H44 118.813 1.50 -3UJ C22 N42 H44 119.379 1.77 +3UJ C16 C7 C3 120.555 1.50 +3UJ C16 C7 H1 119.678 1.50 +3UJ C3 C7 H1 119.767 1.50 +3UJ C15 C6 C2 118.818 1.50 +3UJ C15 C6 H2 120.476 1.50 +3UJ C2 C6 H2 120.706 1.50 +3UJ N37 C1 C14 180.000 3.00 +3UJ C3 C5 C9 120.345 1.50 +3UJ C3 C5 H3 119.990 1.50 +3UJ C9 C5 H3 119.665 1.50 +3UJ C8 C4 C2 121.581 1.50 +3UJ C8 C4 H4 119.151 1.50 +3UJ C2 C4 H4 119.269 1.50 +3UJ C7 C3 C5 120.063 1.50 +3UJ C7 C3 H5 119.907 1.50 +3UJ C5 C3 H5 120.030 1.50 +3UJ C4 C2 C6 121.235 1.50 +3UJ C4 C2 H6 119.344 1.50 +3UJ C6 C2 H6 119.421 1.50 +3UJ C20 C8 C4 117.263 1.50 +3UJ C20 C8 H7 121.349 1.50 +3UJ C4 C8 H7 121.388 1.50 +3UJ C21 C9 C5 119.972 1.50 +3UJ C21 C9 H8 119.873 1.50 +3UJ C5 C9 H8 120.155 1.50 +3UJ C14 C10 C17 120.656 1.50 +3UJ C14 C10 H9 119.980 1.50 +3UJ C17 C10 H9 119.364 1.50 +3UJ C18 C11 C14 120.803 1.50 +3UJ C18 C11 H10 119.427 1.50 +3UJ C14 C11 H10 119.771 1.50 +3UJ C18 C12 C17 121.764 1.74 +3UJ C18 C12 H11 119.073 1.50 +3UJ C17 C12 H11 119.163 1.50 +3UJ N38 C13 C19 109.847 1.50 +3UJ N38 C13 H12 123.843 1.50 +3UJ C19 C13 H12 126.310 3.00 +3UJ C11 C14 C1 120.358 1.50 +3UJ C11 C14 C10 119.450 1.50 +3UJ C1 C14 C10 120.192 1.50 +3UJ C20 C15 C19 107.514 1.50 +3UJ C20 C15 C6 118.868 1.50 +3UJ C19 C15 C6 133.618 3.00 +3UJ C17 C16 C7 119.525 3.00 +3UJ C17 C16 C21 120.942 3.00 +3UJ C7 C16 C21 119.533 3.00 +3UJ C12 C17 C10 118.205 1.50 +3UJ C12 C17 C16 120.897 2.79 +3UJ C10 C17 C16 120.897 2.79 +3UJ C11 C18 C22 120.606 3.00 +3UJ C11 C18 C12 119.122 1.50 +3UJ C22 C18 C12 120.272 3.00 +3UJ C13 C19 C15 106.423 1.50 +3UJ C13 C19 C31 127.559 1.50 +3UJ C15 C19 C31 126.018 1.50 +3UJ N38 C20 C8 129.926 1.50 +3UJ N38 C20 C15 107.838 1.50 +3UJ C8 C20 C15 122.236 1.50 +3UJ C16 C21 N39 119.733 3.00 +3UJ C16 C21 C9 119.533 3.00 +3UJ N39 C21 C9 120.735 2.31 +3UJ N42 C22 O43 122.121 1.50 +3UJ N42 C22 C18 116.944 1.50 +3UJ O43 C22 C18 120.935 1.50 +3UJ C25 C23 C24 104.651 3.00 +3UJ C25 C23 H13 110.794 1.50 +3UJ C25 C23 H14 110.794 1.50 +3UJ C24 C23 H13 110.771 1.50 +3UJ C24 C23 H14 110.771 1.50 +3UJ H13 C23 H14 108.871 1.50 +3UJ C26 C24 C23 104.651 3.00 +3UJ C26 C24 H15 110.794 1.50 +3UJ C26 C24 H16 110.794 1.50 +3UJ C23 C24 H15 110.771 1.50 +3UJ C23 C24 H16 110.771 1.50 +3UJ H15 C24 H16 108.871 1.50 +3UJ N40 C25 C23 104.242 2.25 +3UJ N40 C25 H17 110.217 3.00 +3UJ N40 C25 H18 110.217 3.00 +3UJ C23 C25 H17 111.194 1.50 +3UJ C23 C25 H18 111.194 1.50 +3UJ H17 C25 H18 109.021 1.88 +3UJ N40 C26 C24 104.242 2.25 +3UJ N40 C26 H19 110.217 3.00 +3UJ N40 C26 H20 110.217 3.00 +3UJ C24 C26 H19 111.194 1.50 +3UJ C24 C26 H20 111.194 1.50 +3UJ H19 C26 H20 109.021 1.88 +3UJ C29 C27 N39 110.434 1.50 +3UJ C29 C27 H21 109.538 1.50 +3UJ C29 C27 H22 109.538 1.50 +3UJ N39 C27 H21 109.592 1.50 +3UJ N39 C27 H22 109.592 1.50 +3UJ H21 C27 H22 108.159 1.50 +3UJ N39 C28 C30 110.434 1.50 +3UJ N39 C28 H23 109.592 1.50 +3UJ N39 C28 H24 109.592 1.50 +3UJ C30 C28 H23 109.538 1.50 +3UJ C30 C28 H24 109.538 1.50 +3UJ H23 C28 H24 108.159 1.50 +3UJ C27 C29 N41 110.918 1.50 +3UJ C27 C29 H25 109.480 1.50 +3UJ C27 C29 H26 109.480 1.50 +3UJ N41 C29 H25 109.441 1.50 +3UJ N41 C29 H26 109.441 1.50 +3UJ H25 C29 H26 108.210 1.50 +3UJ N41 C30 C28 110.918 1.50 +3UJ N41 C30 H27 109.441 1.50 +3UJ N41 C30 H28 109.441 1.50 +3UJ C28 C30 H27 109.480 1.50 +3UJ C28 C30 H28 109.480 1.50 +3UJ H27 C30 H28 108.210 1.50 +3UJ C19 C31 H29 109.726 1.50 +3UJ C19 C31 H30 109.726 1.50 +3UJ C19 C31 H31 109.726 1.50 +3UJ H29 C31 H30 109.319 1.50 +3UJ H29 C31 H31 109.319 1.50 +3UJ H30 C31 H31 109.319 1.50 +3UJ C36 C32 C34 114.044 1.50 +3UJ C36 C32 H32 108.789 1.50 +3UJ C36 C32 H33 108.789 1.50 +3UJ C34 C32 H32 109.165 1.50 +3UJ C34 C32 H33 109.165 1.50 +3UJ H32 C32 H33 107.869 1.50 +3UJ C35 C33 N38 111.567 1.50 +3UJ C35 C33 H34 109.462 3.00 +3UJ C35 C33 H35 109.462 3.00 +3UJ N38 C33 H34 108.839 1.50 +3UJ N38 C33 H35 108.839 1.50 +3UJ H34 C33 H35 109.018 3.00 +3UJ C32 C34 N40 114.653 3.00 +3UJ C32 C34 H36 109.170 1.50 +3UJ C32 C34 H37 109.170 1.50 +3UJ N40 C34 H36 108.888 1.50 +3UJ N40 C34 H37 108.888 1.50 +3UJ H36 C34 H37 107.891 3.00 +3UJ N41 C35 C33 112.264 1.50 +3UJ N41 C35 H38 109.572 1.50 +3UJ N41 C35 H39 109.572 1.50 +3UJ C33 C35 H38 108.414 2.20 +3UJ C33 C35 H39 108.414 2.20 +3UJ H38 C35 H39 108.296 1.50 +3UJ N42 C36 C32 112.278 3.00 +3UJ N42 C36 H40 109.047 1.50 +3UJ N42 C36 H41 109.047 1.50 +3UJ C32 C36 H40 109.397 1.50 +3UJ C32 C36 H41 109.397 1.50 +3UJ H40 C36 H41 107.932 1.94 +3UJ C33 N38 C13 126.081 2.14 +3UJ C33 N38 C20 125.542 2.75 +3UJ C13 N38 C20 108.378 1.50 +3UJ C27 N39 C21 122.294 3.00 +3UJ C27 N39 C28 115.411 2.00 +3UJ C21 N39 C28 122.294 3.00 +3UJ C34 N40 C25 114.653 3.00 +3UJ C34 N40 C26 114.653 3.00 +3UJ C25 N40 C26 103.860 1.50 +3UJ C29 N41 C30 108.598 1.50 +3UJ C29 N41 C35 111.163 2.70 +3UJ C30 N41 C35 111.163 2.70 +3UJ C36 N42 C22 122.183 1.75 +3UJ C36 N42 H44 118.205 3.00 +3UJ C22 N42 H44 119.612 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -386,52 +478,52 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3UJ const_55 C17 C16 C7 C3 180.000 10.0 2 -3UJ const_77 C5 C3 C7 C16 0.000 10.0 2 -3UJ const_sp2_sp2_6 C18 C11 C14 C1 180.000 5.0 2 -3UJ const_10 C14 C11 C18 C22 180.000 10.0 2 -3UJ const_17 C18 C12 C17 C10 0.000 10.0 2 -3UJ const_14 C17 C12 C18 C22 180.000 10.0 2 -3UJ const_82 N38 C13 C19 C31 180.000 10.0 2 -3UJ const_22 C19 C13 N38 C33 180.000 10.0 2 -3UJ const_34 C20 C15 C19 C31 180.000 10.0 2 -3UJ const_29 C19 C15 C20 N38 0.000 10.0 2 -3UJ sp2_sp2_9 C7 C16 C17 C12 180.000 5.0 2 -3UJ const_60 C17 C16 C21 N39 0.000 10.0 2 -3UJ sp2_sp2_5 C11 C18 C22 N42 180.000 5.0 2 -3UJ sp2_sp3_25 C13 C19 C31 H29 150.000 10.0 6 -3UJ const_28 C8 C20 N38 C33 0.000 10.0 2 -3UJ const_37 C20 C15 C6 C2 0.000 10.0 2 -3UJ const_85 C4 C2 C6 C15 0.000 10.0 2 -3UJ sp2_sp2_13 C16 C21 N39 C27 180.000 5.0 2 -3UJ sp2_sp2_3 O43 C22 N42 C36 0.000 5.0 2 -3UJ sp3_sp3_85 C25 C23 C24 C26 180.000 10.0 3 -3UJ sp3_sp3_1 C24 C23 C25 N40 60.000 10.0 3 -3UJ sp3_sp3_22 C23 C24 C26 N40 -60.000 10.0 3 -3UJ sp3_sp3_11 C23 C25 N40 C34 60.000 10.0 3 -3UJ sp3_sp3_17 C24 C26 N40 C34 180.000 10.0 3 -3UJ sp3_sp3_31 N39 C27 C29 N41 60.000 10.0 3 -3UJ sp2_sp3_16 C21 N39 C27 C29 180.000 10.0 6 -3UJ sp3_sp3_52 N39 C28 C30 N41 -60.000 10.0 3 -3UJ sp2_sp3_1 C27 N39 C28 C30 0.000 10.0 6 -3UJ sp3_sp3_41 C27 C29 N41 C35 60.000 10.0 3 -3UJ sp3_sp3_47 C28 C30 N41 C35 180.000 10.0 3 -3UJ other_tor_1 N37 C1 C14 C11 90.000 10.0 1 -3UJ sp3_sp3_70 C36 C32 C34 N40 180.000 10.0 3 -3UJ sp3_sp3_61 C34 C32 C36 N42 180.000 10.0 3 -3UJ sp3_sp3_100 N38 C33 C35 N41 180.000 10.0 3 -3UJ sp2_sp3_20 C13 N38 C33 C35 -90.000 10.0 6 -3UJ sp3_sp3_80 C32 C34 N40 C25 -60.000 10.0 3 -3UJ sp3_sp3_95 C33 C35 N41 C29 -60.000 10.0 3 -3UJ sp2_sp3_8 C22 N42 C36 C32 120.000 10.0 6 -3UJ const_69 C7 C3 C5 C9 0.000 10.0 2 -3UJ const_65 C3 C5 C9 C21 0.000 10.0 2 -3UJ const_49 C6 C2 C4 C8 0.000 10.0 2 -3UJ const_45 C2 C4 C8 C20 0.000 10.0 2 -3UJ const_43 N38 C20 C8 C4 180.000 10.0 2 -3UJ const_61 C16 C21 C9 C5 0.000 10.0 2 -3UJ const_sp2_sp2_2 C17 C10 C14 C1 180.000 5.0 2 -3UJ const_73 C14 C10 C17 C12 0.000 10.0 2 +3UJ const_0 C17 C16 C7 C3 180.000 0.0 1 +3UJ const_1 C5 C3 C7 C16 0.000 0.0 1 +3UJ const_2 C18 C11 C14 C1 180.000 0.0 1 +3UJ const_3 C14 C11 C18 C22 180.000 0.0 1 +3UJ const_4 C18 C12 C17 C10 0.000 0.0 1 +3UJ const_5 C17 C12 C18 C22 180.000 0.0 1 +3UJ const_6 N38 C13 C19 C31 180.000 0.0 1 +3UJ const_7 C19 C13 N38 C33 180.000 0.0 1 +3UJ const_8 C20 C15 C19 C31 180.000 0.0 1 +3UJ const_9 C19 C15 C20 N38 0.000 0.0 1 +3UJ sp2_sp2_1 C7 C16 C17 C12 180.000 5.0 2 +3UJ const_10 C17 C16 C21 N39 0.000 0.0 1 +3UJ sp2_sp2_2 C11 C18 C22 N42 180.000 5.0 2 +3UJ sp2_sp3_1 C13 C19 C31 H29 150.000 20.0 6 +3UJ const_11 C8 C20 N38 C33 0.000 0.0 1 +3UJ const_12 C20 C15 C6 C2 0.000 0.0 1 +3UJ const_13 C4 C2 C6 C15 0.000 0.0 1 +3UJ sp2_sp2_3 C16 C21 N39 C27 180.000 5.0 2 +3UJ sp2_sp2_4 O43 C22 N42 C36 0.000 5.0 2 +3UJ sp3_sp3_1 C25 C23 C24 C26 180.000 10.0 3 +3UJ sp3_sp3_2 C24 C23 C25 N40 60.000 10.0 3 +3UJ sp3_sp3_3 C23 C24 C26 N40 -60.000 10.0 3 +3UJ sp3_sp3_4 C23 C25 N40 C34 60.000 10.0 3 +3UJ sp3_sp3_5 C24 C26 N40 C34 180.000 10.0 3 +3UJ sp3_sp3_6 N39 C27 C29 N41 60.000 10.0 3 +3UJ sp2_sp3_2 C21 N39 C27 C29 180.000 20.0 6 +3UJ sp3_sp3_7 N39 C28 C30 N41 -60.000 10.0 3 +3UJ sp2_sp3_3 C27 N39 C28 C30 0.000 20.0 6 +3UJ sp3_sp3_8 C27 C29 N41 C35 60.000 10.0 3 +3UJ sp3_sp3_9 C28 C30 N41 C35 180.000 10.0 3 +3UJ sp3_sp3_10 C36 C32 C34 N40 180.000 10.0 3 +3UJ sp3_sp3_11 C34 C32 C36 N42 180.000 10.0 3 +3UJ sp3_sp3_12 N38 C33 C35 N41 180.000 10.0 3 +3UJ sp2_sp3_4 C13 N38 C33 C35 -90.000 20.0 6 +3UJ sp3_sp3_13 C32 C34 N40 C25 -60.000 10.0 3 +3UJ sp3_sp3_14 C33 C35 N41 C29 -60.000 10.0 3 +3UJ sp2_sp3_5 C22 N42 C36 C32 120.000 20.0 6 +3UJ const_14 C7 C3 C5 C9 0.000 0.0 1 +3UJ const_15 C3 C5 C9 C21 0.000 0.0 1 +3UJ const_16 C6 C2 C4 C8 0.000 0.0 1 +3UJ const_17 C2 C4 C8 C20 0.000 0.0 1 +3UJ const_18 N38 C20 C8 C4 180.000 0.0 1 +3UJ const_19 C16 C21 C9 C5 0.000 0.0 1 +3UJ const_20 C17 C10 C14 C1 180.000 0.0 1 +3UJ const_21 C14 C10 C17 C12 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -440,84 +532,133 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -3UJ chir_1 N40 C34 C25 C26 both -3UJ chir_2 N41 C35 C29 C30 both +3UJ chir_1 N40 C34 C25 C26 both +3UJ chir_2 N41 C35 C29 C30 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3UJ plan-1 C13 0.020 -3UJ plan-1 C15 0.020 -3UJ plan-1 C19 0.020 -3UJ plan-1 C2 0.020 -3UJ plan-1 C20 0.020 -3UJ plan-1 C31 0.020 -3UJ plan-1 C33 0.020 -3UJ plan-1 C4 0.020 -3UJ plan-1 C6 0.020 -3UJ plan-1 C8 0.020 -3UJ plan-1 H12 0.020 -3UJ plan-1 H2 0.020 -3UJ plan-1 H4 0.020 -3UJ plan-1 H6 0.020 -3UJ plan-1 H7 0.020 -3UJ plan-1 N38 0.020 -3UJ plan-2 C16 0.020 -3UJ plan-2 C17 0.020 -3UJ plan-2 C21 0.020 -3UJ plan-2 C3 0.020 -3UJ plan-2 C5 0.020 -3UJ plan-2 C7 0.020 -3UJ plan-2 C9 0.020 -3UJ plan-2 H1 0.020 -3UJ plan-2 H3 0.020 -3UJ plan-2 H5 0.020 -3UJ plan-2 H8 0.020 -3UJ plan-2 N39 0.020 -3UJ plan-3 C1 0.020 -3UJ plan-3 C10 0.020 -3UJ plan-3 C11 0.020 -3UJ plan-3 C12 0.020 -3UJ plan-3 C14 0.020 -3UJ plan-3 C16 0.020 -3UJ plan-3 C17 0.020 -3UJ plan-3 C18 0.020 -3UJ plan-3 C22 0.020 -3UJ plan-3 H10 0.020 -3UJ plan-3 H11 0.020 -3UJ plan-3 H9 0.020 -3UJ plan-4 C18 0.020 -3UJ plan-4 C22 0.020 -3UJ plan-4 N42 0.020 -3UJ plan-4 O43 0.020 -3UJ plan-5 C21 0.020 -3UJ plan-5 C27 0.020 -3UJ plan-5 C28 0.020 -3UJ plan-5 N39 0.020 -3UJ plan-6 C22 0.020 -3UJ plan-6 C36 0.020 -3UJ plan-6 H44 0.020 -3UJ plan-6 N42 0.020 +3UJ plan-1 C16 0.020 +3UJ plan-1 C17 0.020 +3UJ plan-1 C21 0.020 +3UJ plan-1 C3 0.020 +3UJ plan-1 C5 0.020 +3UJ plan-1 C7 0.020 +3UJ plan-1 C9 0.020 +3UJ plan-1 H1 0.020 +3UJ plan-1 H3 0.020 +3UJ plan-1 H5 0.020 +3UJ plan-1 H8 0.020 +3UJ plan-1 N39 0.020 +3UJ plan-2 C1 0.020 +3UJ plan-2 C10 0.020 +3UJ plan-2 C11 0.020 +3UJ plan-2 C12 0.020 +3UJ plan-2 C14 0.020 +3UJ plan-2 C16 0.020 +3UJ plan-2 C17 0.020 +3UJ plan-2 C18 0.020 +3UJ plan-2 C22 0.020 +3UJ plan-2 H10 0.020 +3UJ plan-2 H11 0.020 +3UJ plan-2 H9 0.020 +3UJ plan-3 C13 0.020 +3UJ plan-3 C15 0.020 +3UJ plan-3 C19 0.020 +3UJ plan-3 C20 0.020 +3UJ plan-3 C31 0.020 +3UJ plan-3 C33 0.020 +3UJ plan-3 C6 0.020 +3UJ plan-3 C8 0.020 +3UJ plan-3 H12 0.020 +3UJ plan-3 N38 0.020 +3UJ plan-4 C15 0.020 +3UJ plan-4 C19 0.020 +3UJ plan-4 C2 0.020 +3UJ plan-4 C20 0.020 +3UJ plan-4 C4 0.020 +3UJ plan-4 C6 0.020 +3UJ plan-4 C8 0.020 +3UJ plan-4 H2 0.020 +3UJ plan-4 H4 0.020 +3UJ plan-4 H6 0.020 +3UJ plan-4 H7 0.020 +3UJ plan-4 N38 0.020 +3UJ plan-5 C18 0.020 +3UJ plan-5 C22 0.020 +3UJ plan-5 N42 0.020 +3UJ plan-5 O43 0.020 +3UJ plan-6 C21 0.020 +3UJ plan-6 C27 0.020 +3UJ plan-6 C28 0.020 +3UJ plan-6 N39 0.020 +3UJ plan-7 C22 0.020 +3UJ plan-7 C36 0.020 +3UJ plan-7 H44 0.020 +3UJ plan-7 N42 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3UJ ring-1 C7 YES +3UJ ring-1 C5 YES +3UJ ring-1 C3 YES +3UJ ring-1 C9 YES +3UJ ring-1 C16 YES +3UJ ring-1 C21 YES +3UJ ring-2 C10 YES +3UJ ring-2 C11 YES +3UJ ring-2 C12 YES +3UJ ring-2 C14 YES +3UJ ring-2 C17 YES +3UJ ring-2 C18 YES +3UJ ring-3 C13 YES +3UJ ring-3 C15 YES +3UJ ring-3 C19 YES +3UJ ring-3 C20 YES +3UJ ring-3 N38 YES +3UJ ring-4 C6 YES +3UJ ring-4 C4 YES +3UJ ring-4 C2 YES +3UJ ring-4 C8 YES +3UJ ring-4 C15 YES +3UJ ring-4 C20 YES +3UJ ring-5 C23 NO +3UJ ring-5 C24 NO +3UJ ring-5 C25 NO +3UJ ring-5 C26 NO +3UJ ring-5 N40 NO +3UJ ring-6 C27 NO +3UJ ring-6 C28 NO +3UJ ring-6 C29 NO +3UJ ring-6 C30 NO +3UJ ring-6 N39 NO +3UJ ring-6 N41 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3UJ SMILES ACDLabs 12.01 N#Cc2cc(cc(C(=O)NCCCN1CCCC1)c2)c6ccccc6N5CCN(CCn4c3ccccc3c(c4)C)CC5 -3UJ InChI InChI 1.03 InChI=1S/C36H42N6O/c1-28-27-42(34-11-4-2-9-32(28)34)22-19-40-17-20-41(21-18-40)35-12-5-3-10-33(35)30-23-29(26-37)24-31(25-30)36(43)38-13-8-16-39-14-6-7-15-39/h2-5,9-12,23-25,27H,6-8,13-22H2,1H3,(H,38,43) -3UJ InChIKey InChI 1.03 PNYRDVBFYVDJJI-UHFFFAOYSA-N -3UJ SMILES_CANONICAL CACTVS 3.385 Cc1cn(CCN2CCN(CC2)c3ccccc3c4cc(cc(c4)C(=O)NCCCN5CCCC5)C#N)c6ccccc16 -3UJ SMILES CACTVS 3.385 Cc1cn(CCN2CCN(CC2)c3ccccc3c4cc(cc(c4)C(=O)NCCCN5CCCC5)C#N)c6ccccc16 -3UJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 Cc1cn(c2c1cccc2)CCN3CCN(CC3)c4ccccc4c5cc(cc(c5)C(=O)NCCCN6CCCC6)C#N -3UJ SMILES "OpenEye OEToolkits" 1.9.2 Cc1cn(c2c1cccc2)CCN3CCN(CC3)c4ccccc4c5cc(cc(c5)C(=O)NCCCN6CCCC6)C#N +3UJ SMILES ACDLabs 12.01 "N#Cc2cc(cc(C(=O)NCCCN1CCCC1)c2)c6ccccc6N5CCN(CCn4c3ccccc3c(c4)C)CC5" +3UJ InChI InChI 1.03 "InChI=1S/C36H42N6O/c1-28-27-42(34-11-4-2-9-32(28)34)22-19-40-17-20-41(21-18-40)35-12-5-3-10-33(35)30-23-29(26-37)24-31(25-30)36(43)38-13-8-16-39-14-6-7-15-39/h2-5,9-12,23-25,27H,6-8,13-22H2,1H3,(H,38,43)" +3UJ InChIKey InChI 1.03 PNYRDVBFYVDJJI-UHFFFAOYSA-N +3UJ SMILES_CANONICAL CACTVS 3.385 "Cc1cn(CCN2CCN(CC2)c3ccccc3c4cc(cc(c4)C(=O)NCCCN5CCCC5)C#N)c6ccccc16" +3UJ SMILES CACTVS 3.385 "Cc1cn(CCN2CCN(CC2)c3ccccc3c4cc(cc(c4)C(=O)NCCCN5CCCC5)C#N)c6ccccc16" +3UJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cn(c2c1cccc2)CCN3CCN(CC3)c4ccccc4c5cc(cc(c5)C(=O)NCCCN6CCCC6)C#N" +3UJ SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cn(c2c1cccc2)CCN3CCN(CC3)c4ccccc4c5cc(cc(c5)C(=O)NCCCN6CCCC6)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3UJ acedrg 243 "dictionary generator" -3UJ acedrg_database 11 "data source" -3UJ rdkit 2017.03.2 "Chemoinformatics tool" -3UJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3UJ acedrg 326 "dictionary generator" +3UJ acedrg_database 12 "data source" +3UJ rdkit 2023.03.3 "Chemoinformatics tool" +3UJ servalcat 0.4.120 'optimization tool' diff --git a/3/3UZ.cif b/3/3UZ.cif index 53aeda13c..2d0692399 100644 --- a/3/3UZ.cif +++ b/3/3UZ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,132 +7,190 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3UZ 3UZ (2S)-2-(4-chlorophenyl)-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-yn-1-yloxy)ethanamide NON-POLYMER 51 29 . -# +3UZ 3UZ "(2S)-2-(4-chlorophenyl)-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-yn-1-yloxy)ethanamide" NON-POLYMER 51 29 . + data_comp_3UZ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3UZ CAC C CR16 0 1.660 21.799 207.316 -3UZ CAB C CR16 0 0.388 21.613 206.776 -3UZ CAA C CR6 0 -0.362 22.716 206.435 -3UZ CL1 CL CL 0 -1.952 22.492 205.760 -3UZ CAF C CR16 0 0.121 23.992 206.618 -3UZ CAE C CR16 0 1.395 24.164 207.158 -3UZ CAD C CR6 0 2.179 23.072 207.515 -3UZ CAH C CH1 0 3.567 23.256 208.103 -3UZ OAI O O2 0 3.576 24.329 209.040 -3UZ CAJ C CH2 0 4.509 24.229 210.106 -3UZ CAK C CSP 0 4.519 25.436 210.930 -3UZ CAL C CSP 0 4.532 26.372 211.634 -3UZ CAM C C 0 4.594 23.503 206.993 -3UZ OAN O O 0 5.377 22.605 206.669 -3UZ NAO N NH1 0 4.562 24.713 206.421 -3UZ CAP C CH2 0 5.398 25.133 205.301 -3UZ CAQ C CH2 0 4.595 25.780 204.196 -3UZ CAR C CR6 0 3.569 24.838 203.608 -3UZ CAW C CR16 0 2.209 25.061 203.809 -3UZ CAV C CR6 0 1.250 24.206 203.278 -3UZ OAX O O2 0 -0.102 24.362 203.432 -3UZ CAY C CH3 0 -0.701 25.517 202.852 -3UZ CAS C CR16 0 3.955 23.732 202.863 -3UZ CAT C CR16 0 3.017 22.857 202.319 -3UZ CAU C CR6 0 1.661 23.084 202.521 -3UZ OAZ O O2 0 0.664 22.282 202.028 -3UZ CBA C CH2 0 0.555 20.967 202.582 -3UZ CBB C CSP 0 -0.580 20.272 201.981 -3UZ CBC C CSP 0 -1.520 19.724 201.548 -3UZ H1 H H 0 2.176 21.045 207.550 -3UZ H2 H H 0 0.048 20.747 206.647 -3UZ H3 H H 0 -0.400 24.736 206.381 -3UZ H4 H H 0 1.726 25.037 207.284 -3UZ H5 H H 0 3.822 22.407 208.579 -3UZ H6 H H 0 5.410 24.078 209.737 -3UZ H7 H H 0 4.276 23.454 210.668 -3UZ H8 H H 0 4.550 27.122 212.220 -3UZ H9 H H 0 4.009 25.307 206.739 -3UZ H10 H H 0 5.872 24.361 204.937 -3UZ H11 H H 0 6.063 25.770 205.628 -3UZ H12 H H 0 5.206 26.074 203.488 -3UZ H13 H H 0 4.144 26.576 204.552 -3UZ H14 H H 0 1.931 25.810 204.315 -3UZ H15 H H 0 -0.524 25.530 201.898 -3UZ H16 H H 0 -0.329 26.315 203.262 -3UZ H17 H H 0 -1.660 25.493 203.003 -3UZ H18 H H 0 4.873 23.569 202.721 -3UZ H19 H H 0 3.300 22.111 201.815 -3UZ H20 H H 0 0.430 21.028 203.552 -3UZ H21 H H 0 1.379 20.468 202.409 -3UZ H22 H H 0 -2.289 19.294 201.190 +3UZ CAC C1 C CR16 0 -3.444 -2.673 0.468 +3UZ CAB C2 C CR16 0 -3.438 -3.852 1.191 +3UZ CAA C3 C CR6 0 -3.942 -3.855 2.468 +3UZ CL1 CL1 CL CL 0 -3.936 -5.336 3.385 +3UZ CAF C4 C CR16 0 -4.452 -2.713 3.037 +3UZ CAE C5 C CR16 0 -4.453 -1.540 2.304 +3UZ CAD C6 C CR6 0 -3.956 -1.501 1.009 +3UZ CAH C7 C CH1 0 -3.960 -0.200 0.218 +3UZ OAI O1 O O2 0 -4.211 -0.387 -1.182 +3UZ CAJ C8 C CH2 0 -5.576 -0.416 -1.598 +3UZ CAK C9 C CSP 0 -6.052 0.909 -2.016 +3UZ CAL C10 C CSP 0 -6.431 1.970 -2.355 +3UZ CAM C11 C C 0 -2.610 0.490 0.418 +3UZ OAN O2 O O 0 -2.556 1.423 1.232 +3UZ NAO N1 N NH1 0 -1.565 0.031 -0.292 +3UZ CAP C12 C CH2 0 -0.207 0.558 -0.177 +3UZ CAQ C13 C CH2 0 0.829 -0.227 -0.964 +3UZ CAR C14 C CR6 0 2.230 0.329 -0.820 +3UZ CAW C15 C CR16 0 3.084 -0.167 0.157 +3UZ CAV C16 C CR6 0 4.379 0.327 0.312 +3UZ OAX O3 O O 0 5.329 -0.067 1.230 +3UZ CAY C17 C CH3 0 5.075 -1.091 2.199 +3UZ CAS C18 C CR16 0 2.696 1.338 -1.652 +3UZ CAT C19 C CR16 0 3.980 1.852 -1.522 +3UZ CAU C20 C CR6 0 4.833 1.351 -0.543 +3UZ OAZ O4 O O 0 6.131 1.673 -0.202 +3UZ CBA C21 C CH2 0 6.866 2.704 -0.886 +3UZ CBB C22 C CSP 0 6.450 4.025 -0.425 +3UZ CBC C23 C CSP 0 6.119 5.086 -0.052 +3UZ H1 H1 H H 0 -3.098 -2.668 -0.410 +3UZ H2 H2 H H 0 -3.092 -4.639 0.813 +3UZ H3 H3 H H 0 -4.794 -2.729 3.911 +3UZ H4 H4 H H 0 -4.803 -0.754 2.692 +3UZ H5 H5 H H 0 -4.658 0.391 0.596 +3UZ H6 H6 H H 0 -6.143 -0.754 -0.870 +3UZ H7 H7 H H 0 -5.658 -1.039 -2.351 +3UZ H8 H8 H H 0 -6.739 2.829 -2.630 +3UZ H9 H9 H H 0 -1.701 -0.619 -0.868 +3UZ H10 H10 H H 0 -0.206 1.483 -0.488 +3UZ H11 H11 H H 0 0.047 0.559 0.765 +3UZ H12 H12 H H 0 0.816 -1.158 -0.661 +3UZ H13 H13 H H 0 0.576 -0.222 -1.910 +3UZ H14 H14 H H 0 2.770 -0.854 0.724 +3UZ H15 H15 H H 0 4.328 -0.829 2.762 +3UZ H16 H16 H H 0 5.865 -1.216 2.750 +3UZ H17 H17 H H 0 4.864 -1.924 1.746 +3UZ H18 H18 H H 0 2.126 1.686 -2.320 +3UZ H19 H19 H H 0 4.270 2.537 -2.101 +3UZ H20 H20 H H 0 6.722 2.632 -1.852 +3UZ H21 H21 H H 0 7.822 2.587 -0.714 +3UZ H22 H22 H H 0 5.850 5.948 0.251 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3UZ CAC C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|H<1>} +3UZ CAB C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +3UZ CAA C[6a](C[6a]C[6a]H)2(Cl){1|C<3>,2|H<1>} +3UZ CL1 Cl(C[6a]C[6a]2) +3UZ CAF C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +3UZ CAE C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|H<1>} +3UZ CAD C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>} +3UZ CAH C(C[6a]C[6a]2)(CNO)(OC)(H) +3UZ OAI O(CC[6a]CH)(CCHH) +3UZ CAJ C(CC)(OC)(H)2 +3UZ CAK C(CHHO)(CH) +3UZ CAL C(CC)(H) +3UZ CAM C(CC[6a]HO)(NCH)(O) +3UZ OAN O(CCN) +3UZ NAO N(CCHH)(CCO)(H) +3UZ CAP C(CC[6a]HH)(NCH)(H)2 +3UZ CAQ C(C[6a]C[6a]2)(CHHN)(H)2 +3UZ CAR C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>} +3UZ CAW C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +3UZ CAV C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|H<1>} +3UZ OAX O(C[6a]C[6a]2)(CH3) +3UZ CAY C(OC[6a])(H)3 +3UZ CAS C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +3UZ CAT C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|O<2>} +3UZ CAU C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,2|H<1>} +3UZ OAZ O(C[6a]C[6a]2)(CCHH) +3UZ CBA C(OC[6a])(CC)(H)2 +3UZ CBB C(CHHO)(CH) +3UZ CBC C(CC)(H) +3UZ H1 H(C[6a]C[6a]2) +3UZ H2 H(C[6a]C[6a]2) +3UZ H3 H(C[6a]C[6a]2) +3UZ H4 H(C[6a]C[6a]2) +3UZ H5 H(CC[6a]CO) +3UZ H6 H(CCHO) +3UZ H7 H(CCHO) +3UZ H8 H(CC) +3UZ H9 H(NCC) +3UZ H10 H(CCHN) +3UZ H11 H(CCHN) +3UZ H12 H(CC[6a]CH) +3UZ H13 H(CC[6a]CH) +3UZ H14 H(C[6a]C[6a]2) +3UZ H15 H(CHHO) +3UZ H16 H(CHHO) +3UZ H17 H(CHHO) +3UZ H18 H(C[6a]C[6a]2) +3UZ H19 H(C[6a]C[6a]2) +3UZ H20 H(CCHO) +3UZ H21 H(CCHO) +3UZ H22 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3UZ OAX CAY SINGLE n 1.424 0.0117 1.424 0.0117 -3UZ CBB CBC TRIPLE n 1.171 0.0134 1.171 0.0134 -3UZ CAU OAZ SINGLE n 1.371 0.0100 1.371 0.0100 -3UZ OAZ CBA SINGLE n 1.430 0.0100 1.430 0.0100 -3UZ CBA CBB SINGLE n 1.460 0.0100 1.460 0.0100 -3UZ CAT CAU DOUBLE y 1.386 0.0100 1.386 0.0100 -3UZ CAV CAU SINGLE y 1.408 0.0100 1.408 0.0100 -3UZ CAV OAX SINGLE n 1.369 0.0100 1.369 0.0100 -3UZ CAS CAT SINGLE y 1.391 0.0100 1.391 0.0100 -3UZ CAW CAV DOUBLE y 1.386 0.0100 1.386 0.0100 -3UZ CAR CAS DOUBLE y 1.385 0.0110 1.385 0.0110 -3UZ CAR CAW SINGLE y 1.388 0.0100 1.388 0.0100 -3UZ CAQ CAR SINGLE n 1.511 0.0100 1.511 0.0100 -3UZ CAP CAQ SINGLE n 1.510 0.0176 1.510 0.0176 -3UZ NAO CAP SINGLE n 1.456 0.0100 1.456 0.0100 -3UZ CAC CAB DOUBLE y 1.380 0.0199 1.380 0.0199 -3UZ CAB CAA SINGLE y 1.373 0.0107 1.373 0.0107 -3UZ CAA CL1 SINGLE n 1.741 0.0100 1.741 0.0100 -3UZ CAM NAO SINGLE n 1.334 0.0100 1.334 0.0100 -3UZ CAC CAD SINGLE y 1.385 0.0108 1.385 0.0108 -3UZ CAA CAF DOUBLE y 1.373 0.0107 1.373 0.0107 -3UZ CAM OAN DOUBLE n 1.233 0.0137 1.233 0.0137 -3UZ CAH CAM SINGLE n 1.529 0.0129 1.529 0.0129 -3UZ CAD CAH SINGLE n 1.516 0.0100 1.516 0.0100 -3UZ CAE CAD DOUBLE y 1.385 0.0108 1.385 0.0108 -3UZ CAF CAE SINGLE y 1.380 0.0199 1.380 0.0199 -3UZ CAH OAI SINGLE n 1.420 0.0130 1.420 0.0130 -3UZ OAI CAJ SINGLE n 1.420 0.0100 1.420 0.0100 -3UZ CAJ CAK SINGLE n 1.462 0.0100 1.462 0.0100 -3UZ CAK CAL TRIPLE n 1.171 0.0134 1.171 0.0134 -3UZ CAC H1 SINGLE n 1.082 0.0130 0.943 0.0173 -3UZ CAB H2 SINGLE n 1.082 0.0130 0.939 0.0176 -3UZ CAF H3 SINGLE n 1.082 0.0130 0.939 0.0176 -3UZ CAE H4 SINGLE n 1.082 0.0130 0.943 0.0173 -3UZ CAH H5 SINGLE n 1.089 0.0100 1.005 0.0200 -3UZ CAJ H6 SINGLE n 1.089 0.0100 0.985 0.0100 -3UZ CAJ H7 SINGLE n 1.089 0.0100 0.985 0.0100 -3UZ CAL H8 SINGLE n 1.048 0.0100 0.950 0.0200 -3UZ NAO H9 SINGLE n 1.016 0.0100 0.872 0.0200 -3UZ CAP H10 SINGLE n 1.089 0.0100 0.977 0.0160 -3UZ CAP H11 SINGLE n 1.089 0.0100 0.977 0.0160 -3UZ CAQ H12 SINGLE n 1.089 0.0100 0.981 0.0158 -3UZ CAQ H13 SINGLE n 1.089 0.0100 0.981 0.0158 -3UZ CAW H14 SINGLE n 1.082 0.0130 0.945 0.0164 -3UZ CAY H15 SINGLE n 1.089 0.0100 0.971 0.0157 -3UZ CAY H16 SINGLE n 1.089 0.0100 0.971 0.0157 -3UZ CAY H17 SINGLE n 1.089 0.0100 0.971 0.0157 -3UZ CAS H18 SINGLE n 1.082 0.0130 0.943 0.0173 -3UZ CAT H19 SINGLE n 1.082 0.0130 0.944 0.0200 -3UZ CBA H20 SINGLE n 1.089 0.0100 0.979 0.0110 -3UZ CBA H21 SINGLE n 1.089 0.0100 0.979 0.0110 -3UZ CBC H22 SINGLE n 1.048 0.0100 0.950 0.0200 +3UZ OAX CAY SINGLE n 1.424 0.0142 1.424 0.0142 +3UZ CBB CBC TRIPLE n 1.172 0.0135 1.172 0.0135 +3UZ CAU OAZ SINGLE n 1.371 0.0104 1.371 0.0104 +3UZ OAZ CBA SINGLE n 1.431 0.0132 1.431 0.0132 +3UZ CBA CBB SINGLE n 1.459 0.0100 1.459 0.0100 +3UZ CAT CAU DOUBLE y 1.386 0.0102 1.386 0.0102 +3UZ CAV CAU SINGLE y 1.407 0.0100 1.407 0.0100 +3UZ CAV OAX SINGLE n 1.369 0.0100 1.369 0.0100 +3UZ CAS CAT SINGLE y 1.392 0.0100 1.392 0.0100 +3UZ CAW CAV DOUBLE y 1.386 0.0100 1.386 0.0100 +3UZ CAR CAS DOUBLE y 1.390 0.0116 1.390 0.0116 +3UZ CAR CAW SINGLE y 1.389 0.0107 1.389 0.0107 +3UZ CAQ CAR SINGLE n 1.511 0.0100 1.511 0.0100 +3UZ CAP CAQ SINGLE n 1.509 0.0200 1.509 0.0200 +3UZ NAO CAP SINGLE n 1.456 0.0100 1.456 0.0100 +3UZ CAC CAB DOUBLE y 1.383 0.0100 1.383 0.0100 +3UZ CAB CAA SINGLE y 1.374 0.0120 1.374 0.0120 +3UZ CAA CL1 SINGLE n 1.741 0.0126 1.741 0.0126 +3UZ CAM NAO SINGLE n 1.337 0.0100 1.337 0.0100 +3UZ CAC CAD SINGLE y 1.386 0.0117 1.386 0.0117 +3UZ CAA CAF DOUBLE y 1.374 0.0120 1.374 0.0120 +3UZ CAM OAN DOUBLE n 1.235 0.0159 1.235 0.0159 +3UZ CAH CAM SINGLE n 1.526 0.0100 1.526 0.0100 +3UZ CAD CAH SINGLE n 1.518 0.0101 1.518 0.0101 +3UZ CAE CAD DOUBLE y 1.386 0.0117 1.386 0.0117 +3UZ CAF CAE SINGLE y 1.383 0.0100 1.383 0.0100 +3UZ CAH OAI SINGLE n 1.423 0.0116 1.423 0.0116 +3UZ OAI CAJ SINGLE n 1.418 0.0118 1.418 0.0118 +3UZ CAJ CAK SINGLE n 1.468 0.0100 1.468 0.0100 +3UZ CAK CAL TRIPLE n 1.177 0.0139 1.177 0.0139 +3UZ CAC H1 SINGLE n 1.085 0.0150 0.944 0.0143 +3UZ CAB H2 SINGLE n 1.085 0.0150 0.939 0.0151 +3UZ CAF H3 SINGLE n 1.085 0.0150 0.939 0.0151 +3UZ CAE H4 SINGLE n 1.085 0.0150 0.944 0.0143 +3UZ CAH H5 SINGLE n 1.092 0.0100 0.988 0.0103 +3UZ CAJ H6 SINGLE n 1.092 0.0100 0.980 0.0185 +3UZ CAJ H7 SINGLE n 1.092 0.0100 0.980 0.0185 +3UZ CAL H8 SINGLE n 1.044 0.0220 0.953 0.0200 +3UZ NAO H9 SINGLE n 1.013 0.0120 0.874 0.0200 +3UZ CAP H10 SINGLE n 1.092 0.0100 0.976 0.0137 +3UZ CAP H11 SINGLE n 1.092 0.0100 0.976 0.0137 +3UZ CAQ H12 SINGLE n 1.092 0.0100 0.979 0.0168 +3UZ CAQ H13 SINGLE n 1.092 0.0100 0.979 0.0168 +3UZ CAW H14 SINGLE n 1.085 0.0150 0.945 0.0144 +3UZ CAY H15 SINGLE n 1.092 0.0100 0.971 0.0159 +3UZ CAY H16 SINGLE n 1.092 0.0100 0.971 0.0159 +3UZ CAY H17 SINGLE n 1.092 0.0100 0.971 0.0159 +3UZ CAS H18 SINGLE n 1.085 0.0150 0.944 0.0143 +3UZ CAT H19 SINGLE n 1.085 0.0150 0.943 0.0178 +3UZ CBA H20 SINGLE n 1.092 0.0100 0.979 0.0108 +3UZ CBA H21 SINGLE n 1.092 0.0100 0.979 0.0108 +3UZ CBC H22 SINGLE n 1.044 0.0220 0.953 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -141,91 +198,92 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3UZ CAB CAC CAD 121.115 1.50 -3UZ CAB CAC H1 119.363 1.50 -3UZ CAD CAC H1 119.522 1.50 -3UZ CAC CAB CAA 118.983 1.50 -3UZ CAC CAB H2 120.536 1.50 -3UZ CAA CAB H2 120.481 1.50 -3UZ CAB CAA CL1 119.398 1.50 -3UZ CAB CAA CAF 121.204 1.50 -3UZ CL1 CAA CAF 119.398 1.50 -3UZ CAA CAF CAE 118.983 1.50 -3UZ CAA CAF H3 120.481 1.50 -3UZ CAE CAF H3 120.536 1.50 -3UZ CAD CAE CAF 121.115 1.50 -3UZ CAD CAE H4 119.522 1.50 -3UZ CAF CAE H4 119.363 1.50 -3UZ CAC CAD CAH 120.699 1.50 -3UZ CAC CAD CAE 118.601 1.50 -3UZ CAH CAD CAE 120.699 1.50 -3UZ CAM CAH CAD 110.887 1.84 -3UZ CAM CAH OAI 110.127 2.12 -3UZ CAM CAH H5 108.489 1.50 -3UZ CAD CAH OAI 109.968 1.87 -3UZ CAD CAH H5 108.691 1.50 -3UZ OAI CAH H5 108.897 1.62 -3UZ CAH OAI CAJ 113.350 3.00 -3UZ OAI CAJ CAK 111.929 1.50 -3UZ OAI CAJ H6 109.361 1.50 -3UZ OAI CAJ H7 109.361 1.50 -3UZ CAK CAJ H6 109.570 1.50 -3UZ CAK CAJ H7 109.570 1.50 -3UZ H6 CAJ H7 108.277 1.50 -3UZ CAJ CAK CAL 177.445 1.50 -3UZ CAK CAL H8 179.396 1.50 -3UZ NAO CAM OAN 123.500 1.50 -3UZ NAO CAM CAH 115.834 1.50 -3UZ OAN CAM CAH 120.665 1.52 -3UZ CAP NAO CAM 123.039 1.80 -3UZ CAP NAO H9 118.201 2.34 -3UZ CAM NAO H9 118.760 1.94 -3UZ CAQ CAP NAO 112.412 1.50 -3UZ CAQ CAP H10 109.189 1.50 -3UZ CAQ CAP H11 109.189 1.50 -3UZ NAO CAP H10 108.842 1.50 -3UZ NAO CAP H11 108.842 1.50 -3UZ H10 CAP H11 108.162 1.50 -3UZ CAR CAQ CAP 112.139 1.84 -3UZ CAR CAQ H12 109.239 1.50 -3UZ CAR CAQ H13 109.239 1.50 -3UZ CAP CAQ H12 109.025 1.50 -3UZ CAP CAQ H13 109.025 1.50 -3UZ H12 CAQ H13 107.823 1.50 -3UZ CAS CAR CAW 118.552 1.50 -3UZ CAS CAR CAQ 121.194 1.50 -3UZ CAW CAR CAQ 120.255 1.50 -3UZ CAV CAW CAR 120.969 1.50 -3UZ CAV CAW H14 119.556 1.50 -3UZ CAR CAW H14 119.474 1.50 -3UZ CAU CAV OAX 115.493 1.50 -3UZ CAU CAV CAW 119.436 1.50 -3UZ OAX CAV CAW 125.071 1.50 -3UZ CAY OAX CAV 117.276 1.50 -3UZ OAX CAY H15 109.428 1.50 -3UZ OAX CAY H16 109.428 1.50 -3UZ OAX CAY H17 109.428 1.50 -3UZ H15 CAY H16 109.509 1.50 -3UZ H15 CAY H17 109.509 1.50 -3UZ H16 CAY H17 109.509 1.50 -3UZ CAT CAS CAR 121.602 1.50 -3UZ CAT CAS H18 119.145 1.50 -3UZ CAR CAS H18 119.253 1.50 -3UZ CAU CAT CAS 119.824 1.50 -3UZ CAU CAT H19 119.960 1.50 -3UZ CAS CAT H19 120.217 1.50 -3UZ OAZ CAU CAT 124.672 1.50 -3UZ OAZ CAU CAV 115.710 1.70 -3UZ CAT CAU CAV 119.617 1.50 -3UZ CAU OAZ CBA 116.802 1.86 -3UZ OAZ CBA CBB 109.526 2.44 -3UZ OAZ CBA H20 109.530 1.50 -3UZ OAZ CBA H21 109.530 1.50 -3UZ CBB CBA H20 109.691 1.50 -3UZ CBB CBA H21 109.691 1.50 -3UZ H20 CBA H21 108.247 1.50 -3UZ CBC CBB CBA 177.647 1.50 -3UZ CBB CBC H22 179.396 1.50 +3UZ CAB CAC CAD 121.071 1.50 +3UZ CAB CAC H1 119.388 1.50 +3UZ CAD CAC H1 119.541 1.50 +3UZ CAC CAB CAA 119.016 1.50 +3UZ CAC CAB H2 120.504 1.50 +3UZ CAA CAB H2 120.480 1.50 +3UZ CAB CAA CL1 119.391 1.50 +3UZ CAB CAA CAF 121.217 1.50 +3UZ CL1 CAA CAF 119.391 1.50 +3UZ CAA CAF CAE 119.016 1.50 +3UZ CAA CAF H3 120.480 1.50 +3UZ CAE CAF H3 120.504 1.50 +3UZ CAD CAE CAF 121.071 1.50 +3UZ CAD CAE H4 119.541 1.50 +3UZ CAF CAE H4 119.388 1.50 +3UZ CAC CAD CAH 120.696 1.50 +3UZ CAC CAD CAE 118.608 1.50 +3UZ CAH CAD CAE 120.696 1.50 +3UZ CAM CAH CAD 110.753 2.92 +3UZ CAM CAH OAI 110.814 3.00 +3UZ CAM CAH H5 108.668 1.50 +3UZ CAD CAH OAI 110.022 3.00 +3UZ CAD CAH H5 109.292 2.86 +3UZ OAI CAH H5 108.906 2.78 +3UZ CAH OAI CAJ 113.371 1.50 +3UZ OAI CAJ CAK 112.207 2.42 +3UZ OAI CAJ H6 109.070 1.50 +3UZ OAI CAJ H7 109.070 1.50 +3UZ CAK CAJ H6 109.724 1.50 +3UZ CAK CAJ H7 109.724 1.50 +3UZ H6 CAJ H7 108.267 1.56 +3UZ CAJ CAK CAL 180.000 3.00 +3UZ CAK CAL H8 180.000 3.00 +3UZ NAO CAM OAN 124.121 1.50 +3UZ NAO CAM CAH 116.147 1.50 +3UZ OAN CAM CAH 119.732 3.00 +3UZ CAP NAO CAM 123.184 3.00 +3UZ CAP NAO H9 118.326 3.00 +3UZ CAM NAO H9 118.489 1.50 +3UZ CAQ CAP NAO 112.651 1.71 +3UZ CAQ CAP H10 109.173 1.50 +3UZ CAQ CAP H11 109.173 1.50 +3UZ NAO CAP H10 108.862 1.50 +3UZ NAO CAP H11 108.862 1.50 +3UZ H10 CAP H11 108.141 1.50 +3UZ CAR CAQ CAP 112.595 3.00 +3UZ CAR CAQ H12 109.203 1.50 +3UZ CAR CAQ H13 109.203 1.50 +3UZ CAP CAQ H12 108.963 1.50 +3UZ CAP CAQ H13 108.963 1.50 +3UZ H12 CAQ H13 107.848 1.76 +3UZ CAS CAR CAW 118.622 1.50 +3UZ CAS CAR CAQ 121.352 1.98 +3UZ CAW CAR CAQ 120.026 2.36 +3UZ CAV CAW CAR 120.892 1.50 +3UZ CAV CAW H14 119.571 1.50 +3UZ CAR CAW H14 119.538 1.50 +3UZ CAU CAV OAX 115.513 1.50 +3UZ CAU CAV CAW 119.450 1.50 +3UZ OAX CAV CAW 125.037 1.50 +3UZ CAY OAX CAV 117.201 1.50 +3UZ OAX CAY H15 109.437 1.50 +3UZ OAX CAY H16 109.437 1.50 +3UZ OAX CAY H17 109.437 1.50 +3UZ H15 CAY H16 109.501 1.55 +3UZ H15 CAY H17 109.501 1.55 +3UZ H16 CAY H17 109.501 1.55 +3UZ CAT CAS CAR 121.605 1.50 +3UZ CAT CAS H18 119.137 1.50 +3UZ CAR CAS H18 119.258 1.50 +3UZ CAU CAT CAS 119.839 1.50 +3UZ CAU CAT H19 119.951 1.50 +3UZ CAS CAT H19 120.210 1.50 +3UZ OAZ CAU CAT 124.561 2.84 +3UZ OAZ CAU CAV 115.839 2.64 +3UZ CAT CAU CAV 119.592 1.50 +3UZ CAU OAZ CBA 117.638 1.50 +3UZ OAZ CBA CBB 110.166 3.00 +3UZ OAZ CBA H20 109.505 1.50 +3UZ OAZ CBA H21 109.505 1.50 +3UZ CBB CBA H20 109.580 1.50 +3UZ CBB CBA H21 109.580 1.50 +3UZ H20 CBA H21 108.228 1.50 +3UZ CBC CBB CBA 180.000 3.00 +3UZ CBB CBC H22 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -236,34 +294,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3UZ const_sp2_sp2_1 CAA CAB CAC CAD 0.000 5.0 2 -3UZ const_46 CAB CAC CAD CAH 180.000 10.0 2 -3UZ other_tor_2 CAJ CAK CAL H8 180.000 10.0 1 -3UZ sp2_sp2_7 OAN CAM NAO CAP 0.000 5.0 2 -3UZ sp2_sp3_8 CAM NAO CAP CAQ 120.000 10.0 6 -3UZ sp3_sp3_11 NAO CAP CAQ CAR 180.000 10.0 3 -3UZ sp2_sp3_2 CAS CAR CAQ CAP -90.000 10.0 6 -3UZ const_43 CAQ CAR CAW CAV 180.000 10.0 2 -3UZ const_23 CAQ CAR CAS CAT 180.000 10.0 2 -3UZ const_39 OAX CAV CAW CAR 180.000 10.0 2 -3UZ sp2_sp2_3 CAU CAV OAX CAY 180.000 5.0 2 -3UZ const_36 OAZ CAU CAV OAX 0.000 10.0 2 -3UZ const_sp2_sp2_7 CL1 CAA CAB CAC 180.000 5.0 2 -3UZ sp3_sp3_2 H15 CAY OAX CAV -60.000 10.0 3 -3UZ const_25 CAR CAS CAT CAU 0.000 10.0 2 -3UZ const_30 CAS CAT CAU OAZ 180.000 10.0 2 -3UZ sp2_sp2_1 CAT CAU OAZ CBA 180.000 5.0 2 -3UZ sp3_sp3_5 CBB CBA OAZ CAU 180.000 10.0 3 -3UZ sp3_sp3_8 CBC CBB CBA OAZ 180.000 10.0 3 -3UZ other_tor_1 CBA CBB CBC H22 180.000 10.0 1 -3UZ const_11 CL1 CAA CAF CAE 180.000 10.0 2 -3UZ const_13 CAD CAE CAF CAA 0.000 10.0 2 -3UZ const_19 CAH CAD CAE CAF 180.000 10.0 2 -3UZ sp2_sp3_19 CAC CAD CAH CAM 150.000 10.0 6 -3UZ sp2_sp3_14 NAO CAM CAH OAI 120.000 10.0 6 -3UZ sp3_sp3_20 CAM CAH OAI CAJ 180.000 10.0 3 -3UZ sp3_sp3_23 CAK CAJ OAI CAH 180.000 10.0 3 -3UZ sp3_sp3_26 CAL CAK CAJ OAI 180.000 10.0 3 +3UZ const_0 CAA CAB CAC CAD 0.000 0.0 1 +3UZ const_1 CAB CAC CAD CAH 180.000 0.0 1 +3UZ sp2_sp2_1 OAN CAM NAO CAP 0.000 5.0 2 +3UZ sp2_sp3_1 CAM NAO CAP CAQ 120.000 20.0 6 +3UZ sp3_sp3_1 NAO CAP CAQ CAR 180.000 10.0 3 +3UZ sp2_sp3_2 CAS CAR CAQ CAP -90.000 20.0 6 +3UZ const_2 CAQ CAR CAW CAV 180.000 0.0 1 +3UZ const_3 CAQ CAR CAS CAT 180.000 0.0 1 +3UZ const_4 OAX CAV CAW CAR 180.000 0.0 1 +3UZ sp2_sp2_2 CAU CAV OAX CAY 180.000 5.0 2 +3UZ const_5 OAZ CAU CAV OAX 0.000 0.0 1 +3UZ const_6 CL1 CAA CAB CAC 180.000 0.0 1 +3UZ sp2_sp3_3 H15 CAY OAX CAV -60.000 20.0 3 +3UZ const_7 CAR CAS CAT CAU 0.000 0.0 1 +3UZ const_8 CAS CAT CAU OAZ 180.000 0.0 1 +3UZ sp2_sp2_3 CAT CAU OAZ CBA 180.000 5.0 2 +3UZ sp2_sp3_4 CBB CBA OAZ CAU 180.000 20.0 3 +3UZ const_9 CL1 CAA CAF CAE 180.000 0.0 1 +3UZ const_10 CAD CAE CAF CAA 0.000 0.0 1 +3UZ const_11 CAH CAD CAE CAF 180.000 0.0 1 +3UZ sp2_sp3_5 CAC CAD CAH CAM 150.000 20.0 6 +3UZ sp2_sp3_6 NAO CAM CAH OAI 120.000 20.0 6 +3UZ sp3_sp3_2 CAM CAH OAI CAJ 180.000 10.0 3 +3UZ sp3_sp3_3 CAK CAJ OAI CAH 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -272,63 +327,84 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -3UZ chir_1 CAH OAI CAM CAD positive +3UZ chir_1 CAH OAI CAM CAD positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3UZ plan-1 CAA 0.020 -3UZ plan-1 CAB 0.020 -3UZ plan-1 CAC 0.020 -3UZ plan-1 CAD 0.020 -3UZ plan-1 CAE 0.020 -3UZ plan-1 CAF 0.020 -3UZ plan-1 CAH 0.020 -3UZ plan-1 CL1 0.020 -3UZ plan-1 H1 0.020 -3UZ plan-1 H2 0.020 -3UZ plan-1 H3 0.020 -3UZ plan-1 H4 0.020 -3UZ plan-2 CAQ 0.020 -3UZ plan-2 CAR 0.020 -3UZ plan-2 CAS 0.020 -3UZ plan-2 CAT 0.020 -3UZ plan-2 CAU 0.020 -3UZ plan-2 CAV 0.020 -3UZ plan-2 CAW 0.020 -3UZ plan-2 H14 0.020 -3UZ plan-2 H18 0.020 -3UZ plan-2 H19 0.020 -3UZ plan-2 OAX 0.020 -3UZ plan-2 OAZ 0.020 -3UZ plan-3 CAH 0.020 -3UZ plan-3 CAM 0.020 -3UZ plan-3 NAO 0.020 -3UZ plan-3 OAN 0.020 -3UZ plan-4 CAM 0.020 -3UZ plan-4 CAP 0.020 -3UZ plan-4 H9 0.020 -3UZ plan-4 NAO 0.020 +3UZ plan-1 CAA 0.020 +3UZ plan-1 CAB 0.020 +3UZ plan-1 CAC 0.020 +3UZ plan-1 CAD 0.020 +3UZ plan-1 CAE 0.020 +3UZ plan-1 CAF 0.020 +3UZ plan-1 CAH 0.020 +3UZ plan-1 CL1 0.020 +3UZ plan-1 H1 0.020 +3UZ plan-1 H2 0.020 +3UZ plan-1 H3 0.020 +3UZ plan-1 H4 0.020 +3UZ plan-2 CAQ 0.020 +3UZ plan-2 CAR 0.020 +3UZ plan-2 CAS 0.020 +3UZ plan-2 CAT 0.020 +3UZ plan-2 CAU 0.020 +3UZ plan-2 CAV 0.020 +3UZ plan-2 CAW 0.020 +3UZ plan-2 H14 0.020 +3UZ plan-2 H18 0.020 +3UZ plan-2 H19 0.020 +3UZ plan-2 OAX 0.020 +3UZ plan-2 OAZ 0.020 +3UZ plan-3 CAH 0.020 +3UZ plan-3 CAM 0.020 +3UZ plan-3 NAO 0.020 +3UZ plan-3 OAN 0.020 +3UZ plan-4 CAM 0.020 +3UZ plan-4 CAP 0.020 +3UZ plan-4 H9 0.020 +3UZ plan-4 NAO 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3UZ ring-1 CAC YES +3UZ ring-1 CAB YES +3UZ ring-1 CAA YES +3UZ ring-1 CAF YES +3UZ ring-1 CAE YES +3UZ ring-1 CAD YES +3UZ ring-2 CAR YES +3UZ ring-2 CAW YES +3UZ ring-2 CAV YES +3UZ ring-2 CAS YES +3UZ ring-2 CAT YES +3UZ ring-2 CAU YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3UZ SMILES ACDLabs 12.01 Clc1ccc(cc1)C(OCC#C)C(=O)NCCc2ccc(OCC#C)c(OC)c2 -3UZ InChI InChI 1.03 InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26)/t22-/m0/s1 -3UZ InChIKey InChI 1.03 KWLVWJPJKJMCSH-QFIPXVFZSA-N -3UZ SMILES_CANONICAL CACTVS 3.385 COc1cc(CCNC(=O)[C@@H](OCC#C)c2ccc(Cl)cc2)ccc1OCC#C -3UZ SMILES CACTVS 3.385 COc1cc(CCNC(=O)[CH](OCC#C)c2ccc(Cl)cc2)ccc1OCC#C -3UZ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 COc1cc(ccc1OCC#C)CCNC(=O)[C@H](c2ccc(cc2)Cl)OCC#C -3UZ SMILES "OpenEye OEToolkits" 1.9.2 COc1cc(ccc1OCC#C)CCNC(=O)C(c2ccc(cc2)Cl)OCC#C +3UZ SMILES ACDLabs 12.01 "Clc1ccc(cc1)C(OCC#C)C(=O)NCCc2ccc(OCC#C)c(OC)c2" +3UZ InChI InChI 1.03 "InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26)/t22-/m0/s1" +3UZ InChIKey InChI 1.03 KWLVWJPJKJMCSH-QFIPXVFZSA-N +3UZ SMILES_CANONICAL CACTVS 3.385 "COc1cc(CCNC(=O)[C@@H](OCC#C)c2ccc(Cl)cc2)ccc1OCC#C" +3UZ SMILES CACTVS 3.385 "COc1cc(CCNC(=O)[CH](OCC#C)c2ccc(Cl)cc2)ccc1OCC#C" +3UZ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1cc(ccc1OCC#C)CCNC(=O)[C@H](c2ccc(cc2)Cl)OCC#C" +3UZ SMILES "OpenEye OEToolkits" 1.9.2 "COc1cc(ccc1OCC#C)CCNC(=O)C(c2ccc(cc2)Cl)OCC#C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3UZ acedrg 243 "dictionary generator" -3UZ acedrg_database 11 "data source" -3UZ rdkit 2017.03.2 "Chemoinformatics tool" -3UZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3UZ acedrg 326 "dictionary generator" +3UZ acedrg_database 12 "data source" +3UZ rdkit 2023.03.3 "Chemoinformatics tool" +3UZ servalcat 0.4.120 'optimization tool' diff --git a/3/3VF.cif b/3/3VF.cif index 5ab4df826..743d202b2 100644 --- a/3/3VF.cif +++ b/3/3VF.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,137 +7,197 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3VF 3VF N-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-4-methoxybenzamide NON-POLYMER 53 33 . -# +3VF 3VF "N-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-4-methoxybenzamide" NON-POLYMER 53 33 . + data_comp_3VF -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3VF C1 C CR6 0 -6.623 -2.853 18.738 -3VF C2 C CR16 0 -7.330 -3.108 19.906 -3VF C3 C CR16 0 -7.366 -2.105 20.853 -3VF C11 C CR6 0 -11.415 -5.131 13.545 -3VF C12 C CR6 0 -10.180 -5.399 12.914 -3VF C13 C CR16 0 -9.009 -5.291 13.664 -3VF C14 C CR6 0 -9.041 -4.929 15.009 -3VF C15 C CR16 0 -10.273 -4.690 15.610 -3VF C16 C CR16 0 -11.439 -4.784 14.896 -3VF C17 C C 0 -10.093 -5.785 11.474 -3VF C18 C CT 0 -9.386 -7.103 11.052 -3VF C20 C CR6 0 -7.868 -6.862 10.884 -3VF C22 C C 0 -7.748 -4.854 15.778 -3VF C23 C CR16 0 -6.913 -7.684 11.493 -3VF C24 C CR6 0 -5.563 -7.435 11.330 -3VF C25 C CR16 0 -5.109 -6.372 10.566 -3VF C26 C CR6 0 -6.054 -5.555 9.964 -3VF C27 C CR16 0 -7.408 -5.787 10.116 -3VF C30 C CH3 0 -13.752 -4.610 13.127 -3VF N4 N NRD6 0 -6.746 -0.930 20.669 -3VF C5 C CR6 0 -6.078 -0.754 19.521 -3VF N6 N NRD6 0 -5.996 -1.676 18.553 -3VF C7 C CH2 0 -6.501 -3.869 17.629 -3VF N8 N NH1 0 -7.622 -3.903 16.711 -3VF C9 C CSP 0 -5.408 0.503 19.314 -3VF N10 N NSP 0 -4.913 1.527 19.152 -3VF O19 O O 0 -10.549 -5.042 10.626 -3VF O21 O O2 0 -12.534 -5.260 12.764 -3VF CL1 CL CL 0 -4.397 -8.479 12.098 -3VF CL2 CL CL 0 -5.514 -4.209 8.995 -3VF C31 C CH3 0 -9.771 -8.198 12.071 -3VF C32 C CH3 0 -9.940 -7.563 9.689 -3VF O33 O O 0 -6.864 -5.688 15.574 -3VF H1 H H 0 -7.768 -3.932 20.039 -3VF H2 H H 0 -7.842 -2.250 21.655 -3VF H3 H H 0 -8.180 -5.464 13.250 -3VF H4 H H 0 -10.309 -4.448 16.518 -3VF H5 H H 0 -12.255 -4.609 15.324 -3VF H6 H H 0 -7.186 -8.411 12.015 -3VF H7 H H 0 -4.188 -6.209 10.457 -3VF H8 H H 0 -8.024 -5.221 9.695 -3VF H9 H H 0 -13.577 -3.676 13.328 -3VF H10 H H 0 -14.130 -5.045 13.909 -3VF H11 H H 0 -14.381 -4.669 12.389 -3VF H12 H H 0 -6.395 -4.761 18.031 -3VF H13 H H 0 -5.678 -3.694 17.117 -3VF H14 H H 0 -8.220 -3.264 16.760 -3VF H17 H H 0 -10.735 -8.194 12.206 -3VF H18 H H 0 -9.326 -8.035 12.921 -3VF H19 H H 0 -9.498 -9.068 11.731 -3VF H20 H H 0 -9.708 -6.917 9.000 -3VF H21 H H 0 -10.908 -7.644 9.744 -3VF H22 H H 0 -9.557 -8.428 9.459 +3VF C1 C1 C CR6 0 -6.532 -2.910 18.771 +3VF C2 C2 C CR16 0 -7.241 -3.098 19.944 +3VF C3 C3 C CR16 0 -7.258 -2.059 20.853 +3VF C11 C4 C CR6 0 -11.411 -4.756 13.439 +3VF C12 C5 C CR6 0 -10.258 -5.390 12.939 +3VF C13 C6 C CR16 0 -9.084 -5.309 13.708 +3VF C14 C7 C CR6 0 -9.051 -4.707 14.967 +3VF C15 C8 C CR16 0 -10.229 -4.140 15.445 +3VF C16 C9 C CR16 0 -11.392 -4.161 14.715 +3VF C17 C10 C C 0 -10.279 -6.017 11.542 +3VF C18 C11 C CT 0 -9.378 -7.269 11.135 +3VF C20 C12 C CR6 0 -7.873 -6.923 10.981 +3VF C22 C13 C C 0 -7.736 -4.721 15.726 +3VF C23 C14 C CR16 0 -6.863 -7.815 11.351 +3VF C24 C15 C CR6 0 -5.533 -7.481 11.199 +3VF C25 C16 C CR16 0 -5.145 -6.263 10.676 +3VF C26 C17 C CR6 0 -6.141 -5.380 10.305 +3VF C27 C18 C CR16 0 -7.477 -5.693 10.451 +3VF C30 C19 C CH3 0 -13.832 -4.285 12.867 +3VF N4 N1 N N20 0 -6.621 -0.906 20.626 +3VF C5 C20 C CR6 0 -5.964 -0.805 19.470 +3VF N6 N2 N N20 0 -5.895 -1.754 18.535 +3VF C7 C21 C CH2 0 -6.450 -3.972 17.702 +3VF N8 N3 N NH1 0 -7.661 -4.075 16.903 +3VF C9 C22 C CSP 0 -5.268 0.440 19.207 +3VF N10 N4 N NSP 0 -4.721 1.417 19.001 +3VF O19 O1 O O 0 -11.076 -5.587 10.714 +3VF O21 O2 O O 0 -12.532 -4.844 12.652 +3VF CL1 CL1 CL CL 0 -4.302 -8.619 11.677 +3VF CL2 CL2 CL CL 0 -5.689 -3.833 9.641 +3VF C31 C23 C CH3 0 -9.792 -8.400 12.159 +3VF C32 C24 C CH3 0 -9.812 -7.814 9.726 +3VF O33 O3 O O 0 -6.752 -5.305 15.254 +3VF H1 H1 H H 0 -7.695 -3.906 20.117 +3VF H2 H2 H H 0 -7.733 -2.166 21.661 +3VF H3 H3 H H 0 -8.304 -5.703 13.372 +3VF H4 H4 H H 0 -10.242 -3.725 16.286 +3VF H5 H5 H H 0 -12.167 -3.765 15.069 +3VF H6 H6 H H 0 -7.083 -8.647 11.706 +3VF H7 H7 H H 0 -4.235 -6.042 10.575 +3VF H8 H8 H H 0 -8.122 -5.075 10.186 +3VF H9 H9 H H 0 -14.203 -4.638 13.692 +3VF H10 H10 H H 0 -14.412 -4.521 12.125 +3VF H11 H11 H H 0 -13.762 -3.319 12.930 +3VF H12 H12 H H 0 -5.692 -3.770 17.109 +3VF H13 H13 H H 0 -6.276 -4.841 18.127 +3VF H14 H14 H H 0 -8.349 -3.686 17.250 +3VF H17 H17 H H 0 -10.763 -8.487 12.182 +3VF H18 H18 H H 0 -9.470 -8.169 13.047 +3VF H19 H19 H H 0 -9.400 -9.252 11.892 +3VF H20 H20 H H 0 -9.667 -7.125 9.052 +3VF H21 H21 H H 0 -10.757 -8.055 9.737 +3VF H22 H22 H H 0 -9.281 -8.598 9.499 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3VF C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|C<2>,1|H<1>,1|N<2>} +3VF C2 C[6a](C[6a]N[6a]C)(C[6a]N[6a]H)(H){1|C<3>} +3VF C3 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<2>,1|C<4>,1|N<2>} +3VF C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +3VF C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCO){1|H<1>,2|C<3>} +3VF C13 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|O<2>} +3VF C14 C[6a](C[6a]C[6a]H)2(CNO){1|H<1>,2|C<3>} +3VF C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +3VF C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){3|C<3>} +3VF C17 C(C[6a]C[6a]2)(CC[6a]CC)(O) +3VF C18 C(C[6a]C[6a]2)(CC[6a]O)(CH3)2 +3VF C20 C[6a](C[6a]C[6a]H)2(CC3){2|Cl<1>,1|C<3>} +3VF C22 C(C[6a]C[6a]2)(NCH)(O) +3VF C23 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,2|H<1>} +3VF C24 C[6a](C[6a]C[6a]H)2(Cl){1|Cl<1>,1|C<3>,1|C<4>} +3VF C25 C[6a](C[6a]C[6a]Cl)2(H){1|C<3>,2|H<1>} +3VF C26 C[6a](C[6a]C[6a]H)2(Cl){1|Cl<1>,1|C<3>,1|C<4>} +3VF C27 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,2|H<1>} +3VF C30 C(OC[6a])(H)3 +3VF N4 N[6a](C[6a]C[6a]H)(C[6a]N[6a]C){1|C<3>,1|H<1>} +3VF C5 C[6a](N[6a]C[6a])2(CN){1|C<3>,1|C<4>,1|H<1>} +3VF N6 N[6a](C[6a]C[6a]C)(C[6a]N[6a]C){1|C<3>,1|H<1>} +3VF C7 C(C[6a]C[6a]N[6a])(NCH)(H)2 +3VF N8 N(CC[6a]HH)(CC[6a]O)(H) +3VF C9 C(C[6a]N[6a]2)(N) +3VF N10 N(CC[6a]) +3VF O19 O(CC[6a]C) +3VF O21 O(C[6a]C[6a]2)(CH3) +3VF CL1 Cl(C[6a]C[6a]2) +3VF CL2 Cl(C[6a]C[6a]2) +3VF C31 C(CC[6a]CC)(H)3 +3VF C32 C(CC[6a]CC)(H)3 +3VF O33 O(CC[6a]N) +3VF H1 H(C[6a]C[6a]2) +3VF H2 H(C[6a]C[6a]N[6a]) +3VF H3 H(C[6a]C[6a]2) +3VF H4 H(C[6a]C[6a]2) +3VF H5 H(C[6a]C[6a]2) +3VF H6 H(C[6a]C[6a]2) +3VF H7 H(C[6a]C[6a]2) +3VF H8 H(C[6a]C[6a]2) +3VF H9 H(CHHO) +3VF H10 H(CHHO) +3VF H11 H(CHHO) +3VF H12 H(CC[6a]HN) +3VF H13 H(CC[6a]HN) +3VF H14 H(NCC) +3VF H17 H(CCHH) +3VF H18 H(CCHH) +3VF H19 H(CCHH) +3VF H20 H(CCHH) +3VF H21 H(CCHH) +3VF H22 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3VF C26 CL2 SINGLE n 1.744 0.0100 1.744 0.0100 -3VF C26 C27 DOUBLE y 1.379 0.0100 1.379 0.0100 -3VF C25 C26 SINGLE y 1.383 0.0100 1.383 0.0100 -3VF C20 C27 SINGLE y 1.391 0.0100 1.391 0.0100 -3VF C18 C32 SINGLE n 1.539 0.0100 1.539 0.0100 -3VF C24 C25 DOUBLE y 1.383 0.0100 1.383 0.0100 -3VF C17 O19 DOUBLE n 1.215 0.0100 1.215 0.0100 -3VF C18 C20 SINGLE n 1.538 0.0100 1.538 0.0100 -3VF C20 C23 DOUBLE y 1.391 0.0100 1.391 0.0100 -3VF C17 C18 SINGLE n 1.544 0.0100 1.544 0.0100 -3VF C18 C31 SINGLE n 1.539 0.0100 1.539 0.0100 -3VF C23 C24 SINGLE y 1.379 0.0100 1.379 0.0100 -3VF C24 CL1 SINGLE n 1.744 0.0100 1.744 0.0100 -3VF C12 C17 SINGLE n 1.473 0.0192 1.473 0.0192 -3VF C30 O21 SINGLE n 1.424 0.0117 1.424 0.0117 -3VF C11 O21 SINGLE n 1.365 0.0100 1.365 0.0100 -3VF C11 C12 DOUBLE y 1.404 0.0100 1.404 0.0100 -3VF C12 C13 SINGLE y 1.389 0.0100 1.389 0.0100 -3VF C11 C16 SINGLE y 1.388 0.0100 1.388 0.0100 -3VF C13 C14 DOUBLE y 1.390 0.0100 1.390 0.0100 -3VF C15 C16 DOUBLE y 1.367 0.0100 1.367 0.0100 -3VF C14 C15 SINGLE y 1.389 0.0100 1.389 0.0100 -3VF C14 C22 SINGLE n 1.502 0.0100 1.502 0.0100 -3VF C22 O33 DOUBLE n 1.230 0.0114 1.230 0.0114 -3VF C22 N8 SINGLE n 1.334 0.0100 1.334 0.0100 -3VF C7 N8 SINGLE n 1.447 0.0100 1.447 0.0100 -3VF C1 C7 SINGLE n 1.508 0.0100 1.508 0.0100 -3VF C1 N6 SINGLE y 1.341 0.0107 1.341 0.0107 -3VF C1 C2 DOUBLE y 1.387 0.0100 1.387 0.0100 -3VF C5 N6 DOUBLE y 1.331 0.0124 1.331 0.0124 -3VF C2 C3 SINGLE y 1.375 0.0149 1.375 0.0149 -3VF C5 C9 SINGLE n 1.440 0.0102 1.440 0.0102 -3VF N4 C5 SINGLE y 1.331 0.0124 1.331 0.0124 -3VF C9 N10 TRIPLE n 1.149 0.0200 1.149 0.0200 -3VF C3 N4 DOUBLE y 1.334 0.0134 1.334 0.0134 -3VF C2 H1 SINGLE n 1.082 0.0130 0.943 0.0168 -3VF C3 H2 SINGLE n 1.082 0.0130 0.944 0.0200 -3VF C13 H3 SINGLE n 1.082 0.0130 0.946 0.0200 -3VF C15 H4 SINGLE n 1.082 0.0130 0.941 0.0168 -3VF C16 H5 SINGLE n 1.082 0.0130 0.939 0.0162 -3VF C23 H6 SINGLE n 1.082 0.0130 0.937 0.0118 -3VF C25 H7 SINGLE n 1.082 0.0130 0.942 0.0170 -3VF C27 H8 SINGLE n 1.082 0.0130 0.937 0.0118 -3VF C30 H9 SINGLE n 1.089 0.0100 0.971 0.0157 -3VF C30 H10 SINGLE n 1.089 0.0100 0.971 0.0157 -3VF C30 H11 SINGLE n 1.089 0.0100 0.971 0.0157 -3VF C7 H12 SINGLE n 1.089 0.0100 0.984 0.0200 -3VF C7 H13 SINGLE n 1.089 0.0100 0.984 0.0200 -3VF N8 H14 SINGLE n 1.016 0.0100 0.875 0.0200 -3VF C31 H17 SINGLE n 1.089 0.0100 0.973 0.0160 -3VF C31 H18 SINGLE n 1.089 0.0100 0.973 0.0160 -3VF C31 H19 SINGLE n 1.089 0.0100 0.973 0.0160 -3VF C32 H20 SINGLE n 1.089 0.0100 0.973 0.0160 -3VF C32 H21 SINGLE n 1.089 0.0100 0.973 0.0160 -3VF C32 H22 SINGLE n 1.089 0.0100 0.973 0.0160 +3VF C26 CL2 SINGLE n 1.743 0.0100 1.743 0.0100 +3VF C26 C27 DOUBLE y 1.380 0.0100 1.380 0.0100 +3VF C25 C26 SINGLE y 1.383 0.0111 1.383 0.0111 +3VF C20 C27 SINGLE y 1.391 0.0100 1.391 0.0100 +3VF C18 C32 SINGLE n 1.536 0.0197 1.536 0.0197 +3VF C24 C25 DOUBLE y 1.383 0.0111 1.383 0.0111 +3VF C17 O19 DOUBLE n 1.222 0.0142 1.222 0.0142 +3VF C18 C20 SINGLE n 1.537 0.0100 1.537 0.0100 +3VF C20 C23 DOUBLE y 1.391 0.0100 1.391 0.0100 +3VF C17 C18 SINGLE n 1.537 0.0196 1.537 0.0196 +3VF C18 C31 SINGLE n 1.536 0.0197 1.536 0.0197 +3VF C23 C24 SINGLE y 1.380 0.0100 1.380 0.0100 +3VF C24 CL1 SINGLE n 1.743 0.0100 1.743 0.0100 +3VF C12 C17 SINGLE n 1.482 0.0181 1.482 0.0181 +3VF C30 O21 SINGLE n 1.424 0.0142 1.424 0.0142 +3VF C11 O21 SINGLE n 1.365 0.0100 1.365 0.0100 +3VF C11 C12 DOUBLE y 1.401 0.0100 1.401 0.0100 +3VF C12 C13 SINGLE y 1.399 0.0101 1.399 0.0101 +3VF C11 C16 SINGLE y 1.394 0.0200 1.394 0.0200 +3VF C13 C14 DOUBLE y 1.391 0.0100 1.391 0.0100 +3VF C15 C16 DOUBLE y 1.376 0.0100 1.376 0.0100 +3VF C14 C15 SINGLE y 1.389 0.0100 1.389 0.0100 +3VF C14 C22 SINGLE n 1.501 0.0108 1.501 0.0108 +3VF C22 O33 DOUBLE n 1.230 0.0143 1.230 0.0143 +3VF C22 N8 SINGLE n 1.335 0.0100 1.335 0.0100 +3VF C7 N8 SINGLE n 1.450 0.0100 1.450 0.0100 +3VF C1 C7 SINGLE n 1.507 0.0100 1.507 0.0100 +3VF C1 N6 SINGLE y 1.340 0.0120 1.340 0.0120 +3VF C1 C2 DOUBLE y 1.383 0.0122 1.383 0.0122 +3VF C5 N6 DOUBLE y 1.332 0.0200 1.332 0.0200 +3VF C2 C3 SINGLE y 1.381 0.0100 1.381 0.0100 +3VF C5 C9 SINGLE n 1.450 0.0200 1.450 0.0200 +3VF N4 C5 SINGLE y 1.332 0.0200 1.332 0.0200 +3VF C9 N10 TRIPLE n 1.139 0.0152 1.139 0.0152 +3VF C3 N4 DOUBLE y 1.337 0.0100 1.337 0.0100 +3VF C2 H1 SINGLE n 1.085 0.0150 0.943 0.0169 +3VF C3 H2 SINGLE n 1.085 0.0150 0.943 0.0200 +3VF C13 H3 SINGLE n 1.085 0.0150 0.945 0.0200 +3VF C15 H4 SINGLE n 1.085 0.0150 0.942 0.0169 +3VF C16 H5 SINGLE n 1.085 0.0150 0.940 0.0150 +3VF C23 H6 SINGLE n 1.085 0.0150 0.932 0.0100 +3VF C25 H7 SINGLE n 1.085 0.0150 0.942 0.0179 +3VF C27 H8 SINGLE n 1.085 0.0150 0.932 0.0100 +3VF C30 H9 SINGLE n 1.092 0.0100 0.971 0.0159 +3VF C30 H10 SINGLE n 1.092 0.0100 0.971 0.0159 +3VF C30 H11 SINGLE n 1.092 0.0100 0.971 0.0159 +3VF C7 H12 SINGLE n 1.092 0.0100 0.983 0.0137 +3VF C7 H13 SINGLE n 1.092 0.0100 0.983 0.0137 +3VF N8 H14 SINGLE n 1.013 0.0120 0.870 0.0200 +3VF C31 H17 SINGLE n 1.092 0.0100 0.974 0.0130 +3VF C31 H18 SINGLE n 1.092 0.0100 0.974 0.0130 +3VF C31 H19 SINGLE n 1.092 0.0100 0.974 0.0130 +3VF C32 H20 SINGLE n 1.092 0.0100 0.974 0.0130 +3VF C32 H21 SINGLE n 1.092 0.0100 0.974 0.0130 +3VF C32 H22 SINGLE n 1.092 0.0100 0.974 0.0130 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -146,97 +205,98 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3VF C7 C1 N6 116.531 1.50 -3VF C7 C1 C2 122.245 1.50 -3VF N6 C1 C2 121.224 1.50 -3VF C1 C2 C3 118.005 1.50 -3VF C1 C2 H1 120.635 1.50 -3VF C3 C2 H1 121.360 1.50 -3VF C2 C3 N4 122.428 1.50 -3VF C2 C3 H2 118.796 1.50 -3VF N4 C3 H2 118.776 1.50 -3VF O21 C11 C12 116.435 1.50 -3VF O21 C11 C16 123.395 1.50 -3VF C12 C11 C16 120.170 1.50 -3VF C17 C12 C11 121.075 2.54 -3VF C17 C12 C13 120.296 2.23 -3VF C11 C12 C13 118.630 1.50 -3VF C12 C13 C14 120.634 1.50 -3VF C12 C13 H3 119.254 1.50 -3VF C14 C13 H3 120.112 1.50 -3VF C13 C14 C15 119.425 1.50 -3VF C13 C14 C22 120.401 2.64 -3VF C15 C14 C22 120.174 2.80 -3VF C16 C15 C14 121.096 1.50 -3VF C16 C15 H4 119.227 1.50 -3VF C14 C15 H4 119.678 1.50 -3VF C11 C16 C15 120.046 1.50 -3VF C11 C16 H5 119.958 1.50 -3VF C15 C16 H5 119.997 1.50 -3VF O19 C17 C18 120.290 1.50 -3VF O19 C17 C12 120.790 1.50 -3VF C18 C17 C12 118.920 1.99 -3VF C32 C18 C20 109.834 2.65 -3VF C32 C18 C17 107.700 2.36 -3VF C32 C18 C31 108.273 1.50 -3VF C20 C18 C17 111.423 3.00 -3VF C20 C18 C31 109.834 2.65 -3VF C17 C18 C31 107.700 2.36 -3VF C27 C20 C18 120.542 1.53 -3VF C27 C20 C23 118.917 1.50 -3VF C18 C20 C23 120.542 1.53 -3VF C14 C22 O33 120.965 1.50 -3VF C14 C22 N8 116.722 1.50 -3VF O33 C22 N8 122.313 1.50 -3VF C20 C23 C24 120.455 1.50 -3VF C20 C23 H6 119.460 1.50 -3VF C24 C23 H6 120.085 1.50 -3VF C25 C24 C23 121.233 1.50 -3VF C25 C24 CL1 119.068 1.50 -3VF C23 C24 CL1 119.699 1.50 -3VF C26 C25 C24 117.706 1.50 -3VF C26 C25 H7 121.147 1.50 -3VF C24 C25 H7 121.147 1.50 -3VF CL2 C26 C27 119.699 1.50 -3VF CL2 C26 C25 119.068 1.50 -3VF C27 C26 C25 121.233 1.50 -3VF C26 C27 C20 120.455 1.50 -3VF C26 C27 H8 120.085 1.50 -3VF C20 C27 H8 119.460 1.50 -3VF O21 C30 H9 109.428 1.50 -3VF O21 C30 H10 109.428 1.50 -3VF O21 C30 H11 109.428 1.50 -3VF H9 C30 H10 109.509 1.50 -3VF H9 C30 H11 109.509 1.50 -3VF H10 C30 H11 109.509 1.50 -3VF C5 N4 C3 117.151 1.50 -3VF N6 C5 C9 118.240 1.50 -3VF N6 C5 N4 123.521 1.50 -3VF C9 C5 N4 118.240 1.50 -3VF C1 N6 C5 117.672 1.50 -3VF N8 C7 C1 113.282 2.02 -3VF N8 C7 H12 108.819 1.50 -3VF N8 C7 H13 108.819 1.50 -3VF C1 C7 H12 109.212 1.85 -3VF C1 C7 H13 109.212 1.85 -3VF H12 C7 H13 107.157 3.00 -3VF C22 N8 C7 122.202 1.50 -3VF C22 N8 H14 119.162 1.50 -3VF C7 N8 H14 118.636 1.86 -3VF C5 C9 N10 177.968 1.50 -3VF C30 O21 C11 118.009 1.50 -3VF C18 C31 H17 109.474 1.50 -3VF C18 C31 H18 109.474 1.50 -3VF C18 C31 H19 109.474 1.50 -3VF H17 C31 H18 109.375 1.50 -3VF H17 C31 H19 109.375 1.50 -3VF H18 C31 H19 109.375 1.50 -3VF C18 C32 H20 109.474 1.50 -3VF C18 C32 H21 109.474 1.50 -3VF C18 C32 H22 109.474 1.50 -3VF H20 C32 H21 109.375 1.50 -3VF H20 C32 H22 109.375 1.50 -3VF H21 C32 H22 109.375 1.50 +3VF C7 C1 N6 116.772 2.46 +3VF C7 C1 C2 122.187 2.67 +3VF N6 C1 C2 121.041 1.50 +3VF C1 C2 C3 117.844 1.50 +3VF C1 C2 H1 121.099 1.50 +3VF C3 C2 H1 121.056 1.50 +3VF C2 C3 N4 122.235 1.50 +3VF C2 C3 H2 118.966 1.50 +3VF N4 C3 H2 118.799 1.50 +3VF O21 C11 C12 116.388 1.50 +3VF O21 C11 C16 123.161 1.50 +3VF C12 C11 C16 120.451 1.50 +3VF C17 C12 C11 121.125 3.00 +3VF C17 C12 C13 120.176 3.00 +3VF C11 C12 C13 118.699 1.50 +3VF C12 C13 C14 120.845 1.62 +3VF C12 C13 H3 119.175 1.50 +3VF C14 C13 H3 119.981 1.50 +3VF C13 C14 C15 119.533 1.50 +3VF C13 C14 C22 120.280 3.00 +3VF C15 C14 C22 120.187 3.00 +3VF C16 C15 C14 121.211 1.50 +3VF C16 C15 H4 119.165 1.50 +3VF C14 C15 H4 119.623 1.50 +3VF C11 C16 C15 119.261 1.50 +3VF C11 C16 H5 120.340 1.50 +3VF C15 C16 H5 120.399 1.50 +3VF O19 C17 C18 119.646 1.50 +3VF O19 C17 C12 120.052 1.50 +3VF C18 C17 C12 120.302 1.50 +3VF C32 C18 C20 111.198 3.00 +3VF C32 C18 C17 108.403 3.00 +3VF C32 C18 C31 107.299 2.56 +3VF C20 C18 C17 109.532 3.00 +3VF C20 C18 C31 111.198 3.00 +3VF C17 C18 C31 108.403 3.00 +3VF C27 C20 C18 120.522 1.50 +3VF C27 C20 C23 118.956 1.50 +3VF C18 C20 C23 120.522 1.50 +3VF C14 C22 O33 121.006 1.50 +3VF C14 C22 N8 116.704 1.50 +3VF O33 C22 N8 122.290 1.50 +3VF C20 C23 C24 120.434 1.50 +3VF C20 C23 H6 119.571 1.50 +3VF C24 C23 H6 119.995 1.50 +3VF C25 C24 C23 121.329 1.50 +3VF C25 C24 CL1 118.998 1.50 +3VF C23 C24 CL1 119.674 1.50 +3VF C26 C25 C24 117.519 1.50 +3VF C26 C25 H7 121.241 1.50 +3VF C24 C25 H7 121.241 1.50 +3VF CL2 C26 C27 119.674 1.50 +3VF CL2 C26 C25 118.998 1.50 +3VF C27 C26 C25 121.329 1.50 +3VF C26 C27 C20 120.434 1.50 +3VF C26 C27 H8 119.995 1.50 +3VF C20 C27 H8 119.571 1.50 +3VF O21 C30 H9 109.437 1.50 +3VF O21 C30 H10 109.437 1.50 +3VF O21 C30 H11 109.437 1.50 +3VF H9 C30 H10 109.501 1.55 +3VF H9 C30 H11 109.501 1.55 +3VF H10 C30 H11 109.501 1.55 +3VF C5 N4 C3 116.606 1.50 +3VF N6 C5 C9 117.629 3.00 +3VF N6 C5 N4 124.742 3.00 +3VF C9 C5 N4 117.629 3.00 +3VF C1 N6 C5 117.531 1.50 +3VF N8 C7 C1 113.178 2.37 +3VF N8 C7 H12 108.817 1.50 +3VF N8 C7 H13 108.817 1.50 +3VF C1 C7 H12 108.968 1.50 +3VF C1 C7 H13 108.968 1.50 +3VF H12 C7 H13 107.856 1.50 +3VF C22 N8 C7 122.538 1.50 +3VF C22 N8 H14 119.331 3.00 +3VF C7 N8 H14 118.132 2.97 +3VF C5 C9 N10 180.000 3.00 +3VF C30 O21 C11 117.934 2.75 +3VF C18 C31 H17 109.453 1.50 +3VF C18 C31 H18 109.453 1.50 +3VF C18 C31 H19 109.453 1.50 +3VF H17 C31 H18 109.326 1.62 +3VF H17 C31 H19 109.326 1.62 +3VF H18 C31 H19 109.326 1.62 +3VF C18 C32 H20 109.453 1.50 +3VF C18 C32 H21 109.453 1.50 +3VF C18 C32 H22 109.453 1.50 +3VF H20 C32 H21 109.326 1.62 +3VF H20 C32 H22 109.326 1.62 +3VF H21 C32 H22 109.326 1.62 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -247,36 +307,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3VF const_63 C7 C1 C2 C3 180.000 10.0 2 -3VF const_22 C7 C1 N6 C5 180.000 10.0 2 -3VF sp2_sp3_20 N6 C1 C7 N8 -90.000 10.0 6 -3VF sp2_sp3_2 C27 C20 C18 C32 -90.000 10.0 6 -3VF sp3_sp3_16 C32 C18 C31 H17 -60.000 10.0 3 -3VF sp3_sp3_4 C17 C18 C32 H20 60.000 10.0 3 -3VF const_55 C18 C20 C23 C24 180.000 10.0 2 -3VF const_35 C18 C20 C27 C26 180.000 10.0 2 -3VF sp2_sp2_13 O33 C22 N8 C7 0.000 5.0 2 -3VF const_50 C20 C23 C24 CL1 180.000 10.0 2 -3VF const_47 CL1 C24 C25 C26 180.000 10.0 2 -3VF const_42 C24 C25 C26 CL2 180.000 10.0 2 -3VF const_39 CL2 C26 C27 C20 180.000 10.0 2 -3VF sp3_sp3_20 H9 C30 O21 C11 -60.000 10.0 3 -3VF const_26 C9 C5 N4 C3 180.000 10.0 2 -3VF const_29 C1 C2 C3 N4 0.000 10.0 2 -3VF const_24 C9 C5 N6 C1 180.000 10.0 2 -3VF other_tor_1 N10 C9 C5 N6 90.000 10.0 1 -3VF sp2_sp3_14 C22 N8 C7 C1 120.000 10.0 6 -3VF const_27 C2 C3 N4 C5 0.000 10.0 2 -3VF sp2_sp2_5 C12 C11 O21 C30 180.000 5.0 2 -3VF const_sp2_sp2_4 O21 C11 C12 C17 0.000 5.0 2 -3VF const_59 O21 C11 C16 C15 180.000 10.0 2 -3VF const_sp2_sp2_7 C17 C12 C13 C14 180.000 5.0 2 -3VF sp2_sp2_2 C11 C12 C17 O19 0.000 5.0 2 -3VF const_10 C12 C13 C14 C22 180.000 10.0 2 -3VF sp2_sp2_8 C13 C14 C22 O33 0.000 5.0 2 -3VF const_15 C22 C14 C15 C16 180.000 10.0 2 -3VF const_17 C14 C15 C16 C11 0.000 10.0 2 -3VF sp2_sp3_7 O19 C17 C18 C32 0.000 10.0 6 +3VF const_0 C7 C1 C2 C3 180.000 0.0 1 +3VF const_1 C7 C1 N6 C5 180.000 0.0 1 +3VF sp2_sp3_1 N6 C1 C7 N8 -90.000 20.0 6 +3VF sp2_sp3_2 C27 C20 C18 C32 -90.000 20.0 6 +3VF sp3_sp3_1 C32 C18 C31 H17 -60.000 10.0 3 +3VF sp3_sp3_2 C17 C18 C32 H20 60.000 10.0 3 +3VF const_2 C18 C20 C23 C24 180.000 0.0 1 +3VF const_3 C18 C20 C27 C26 180.000 0.0 1 +3VF sp2_sp2_1 O33 C22 N8 C7 0.000 5.0 2 +3VF const_4 C20 C23 C24 CL1 180.000 0.0 1 +3VF const_5 CL1 C24 C25 C26 180.000 0.0 1 +3VF const_6 C24 C25 C26 CL2 180.000 0.0 1 +3VF const_7 CL2 C26 C27 C20 180.000 0.0 1 +3VF sp2_sp3_3 H9 C30 O21 C11 -60.000 20.0 3 +3VF const_8 C9 C5 N4 C3 180.000 0.0 1 +3VF const_9 C1 C2 C3 N4 0.000 0.0 1 +3VF const_10 C9 C5 N6 C1 180.000 0.0 1 +3VF sp2_sp3_4 C22 N8 C7 C1 120.000 20.0 6 +3VF const_11 C2 C3 N4 C5 0.000 0.0 1 +3VF sp2_sp2_2 C12 C11 O21 C30 180.000 5.0 2 +3VF const_12 O21 C11 C12 C17 0.000 0.0 1 +3VF const_13 O21 C11 C16 C15 180.000 0.0 1 +3VF const_14 C17 C12 C13 C14 180.000 0.0 1 +3VF sp2_sp2_3 C11 C12 C17 O19 0.000 5.0 2 +3VF const_15 C12 C13 C14 C22 180.000 0.0 1 +3VF sp2_sp2_4 C13 C14 C22 O33 0.000 5.0 2 +3VF const_16 C22 C14 C15 C16 180.000 0.0 1 +3VF const_17 C14 C15 C16 C11 0.000 0.0 1 +3VF sp2_sp3_5 O19 C17 C18 C32 0.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -285,77 +345,104 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -3VF chir_1 C18 C17 C20 C32 both +3VF chir_1 C18 C17 C20 C32 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3VF plan-1 C1 0.020 -3VF plan-1 C2 0.020 -3VF plan-1 C3 0.020 -3VF plan-1 C5 0.020 -3VF plan-1 C7 0.020 -3VF plan-1 C9 0.020 -3VF plan-1 H1 0.020 -3VF plan-1 H2 0.020 -3VF plan-1 N4 0.020 -3VF plan-1 N6 0.020 -3VF plan-2 C18 0.020 -3VF plan-2 C20 0.020 -3VF plan-2 C23 0.020 -3VF plan-2 C24 0.020 -3VF plan-2 C25 0.020 -3VF plan-2 C26 0.020 -3VF plan-2 C27 0.020 -3VF plan-2 CL1 0.020 -3VF plan-2 CL2 0.020 -3VF plan-2 H6 0.020 -3VF plan-2 H7 0.020 -3VF plan-2 H8 0.020 -3VF plan-3 C11 0.020 -3VF plan-3 C12 0.020 -3VF plan-3 C13 0.020 -3VF plan-3 C14 0.020 -3VF plan-3 C15 0.020 -3VF plan-3 C16 0.020 -3VF plan-3 C17 0.020 -3VF plan-3 C22 0.020 -3VF plan-3 H3 0.020 -3VF plan-3 H4 0.020 -3VF plan-3 H5 0.020 -3VF plan-3 O21 0.020 -3VF plan-4 C12 0.020 -3VF plan-4 C17 0.020 -3VF plan-4 C18 0.020 -3VF plan-4 O19 0.020 -3VF plan-5 C14 0.020 -3VF plan-5 C22 0.020 -3VF plan-5 N8 0.020 -3VF plan-5 O33 0.020 -3VF plan-6 C22 0.020 -3VF plan-6 C7 0.020 -3VF plan-6 H14 0.020 -3VF plan-6 N8 0.020 +3VF plan-1 C1 0.020 +3VF plan-1 C2 0.020 +3VF plan-1 C3 0.020 +3VF plan-1 C5 0.020 +3VF plan-1 C7 0.020 +3VF plan-1 C9 0.020 +3VF plan-1 H1 0.020 +3VF plan-1 H2 0.020 +3VF plan-1 N4 0.020 +3VF plan-1 N6 0.020 +3VF plan-2 C18 0.020 +3VF plan-2 C20 0.020 +3VF plan-2 C23 0.020 +3VF plan-2 C24 0.020 +3VF plan-2 C25 0.020 +3VF plan-2 C26 0.020 +3VF plan-2 C27 0.020 +3VF plan-2 CL1 0.020 +3VF plan-2 CL2 0.020 +3VF plan-2 H6 0.020 +3VF plan-2 H7 0.020 +3VF plan-2 H8 0.020 +3VF plan-3 C11 0.020 +3VF plan-3 C12 0.020 +3VF plan-3 C13 0.020 +3VF plan-3 C14 0.020 +3VF plan-3 C15 0.020 +3VF plan-3 C16 0.020 +3VF plan-3 C17 0.020 +3VF plan-3 C22 0.020 +3VF plan-3 H3 0.020 +3VF plan-3 H4 0.020 +3VF plan-3 H5 0.020 +3VF plan-3 O21 0.020 +3VF plan-4 C12 0.020 +3VF plan-4 C17 0.020 +3VF plan-4 C18 0.020 +3VF plan-4 O19 0.020 +3VF plan-5 C14 0.020 +3VF plan-5 C22 0.020 +3VF plan-5 N8 0.020 +3VF plan-5 O33 0.020 +3VF plan-6 C22 0.020 +3VF plan-6 C7 0.020 +3VF plan-6 H14 0.020 +3VF plan-6 N8 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3VF ring-1 C1 YES +3VF ring-1 C2 YES +3VF ring-1 C3 YES +3VF ring-1 N4 YES +3VF ring-1 C5 YES +3VF ring-1 N6 YES +3VF ring-2 C20 YES +3VF ring-2 C23 YES +3VF ring-2 C24 YES +3VF ring-2 C25 YES +3VF ring-2 C26 YES +3VF ring-2 C27 YES +3VF ring-3 C11 YES +3VF ring-3 C12 YES +3VF ring-3 C13 YES +3VF ring-3 C14 YES +3VF ring-3 C15 YES +3VF ring-3 C16 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3VF SMILES ACDLabs 12.01 N#Cc1nc(ccn1)CNC(=O)c3ccc(OC)c(C(=O)C(c2cc(Cl)cc(Cl)c2)(C)C)c3 -3VF InChI InChI 1.03 InChI=1S/C24H20Cl2N4O3/c1-24(2,15-9-16(25)11-17(26)10-15)22(31)19-8-14(4-5-20(19)33-3)23(32)29-13-18-6-7-28-21(12-27)30-18/h4-11H,13H2,1-3H3,(H,29,32) -3VF InChIKey InChI 1.03 WCQQOAFZCDVMEP-UHFFFAOYSA-N -3VF SMILES_CANONICAL CACTVS 3.385 COc1ccc(cc1C(=O)C(C)(C)c2cc(Cl)cc(Cl)c2)C(=O)NCc3ccnc(n3)C#N -3VF SMILES CACTVS 3.385 COc1ccc(cc1C(=O)C(C)(C)c2cc(Cl)cc(Cl)c2)C(=O)NCc3ccnc(n3)C#N -3VF SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 CC(C)(c1cc(cc(c1)Cl)Cl)C(=O)c2cc(ccc2OC)C(=O)NCc3ccnc(n3)C#N -3VF SMILES "OpenEye OEToolkits" 1.9.2 CC(C)(c1cc(cc(c1)Cl)Cl)C(=O)c2cc(ccc2OC)C(=O)NCc3ccnc(n3)C#N +3VF SMILES ACDLabs 12.01 "N#Cc1nc(ccn1)CNC(=O)c3ccc(OC)c(C(=O)C(c2cc(Cl)cc(Cl)c2)(C)C)c3" +3VF InChI InChI 1.03 "InChI=1S/C24H20Cl2N4O3/c1-24(2,15-9-16(25)11-17(26)10-15)22(31)19-8-14(4-5-20(19)33-3)23(32)29-13-18-6-7-28-21(12-27)30-18/h4-11H,13H2,1-3H3,(H,29,32)" +3VF InChIKey InChI 1.03 WCQQOAFZCDVMEP-UHFFFAOYSA-N +3VF SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1C(=O)C(C)(C)c2cc(Cl)cc(Cl)c2)C(=O)NCc3ccnc(n3)C#N" +3VF SMILES CACTVS 3.385 "COc1ccc(cc1C(=O)C(C)(C)c2cc(Cl)cc(Cl)c2)C(=O)NCc3ccnc(n3)C#N" +3VF SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(c1cc(cc(c1)Cl)Cl)C(=O)c2cc(ccc2OC)C(=O)NCc3ccnc(n3)C#N" +3VF SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)(c1cc(cc(c1)Cl)Cl)C(=O)c2cc(ccc2OC)C(=O)NCc3ccnc(n3)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3VF acedrg 243 "dictionary generator" -3VF acedrg_database 11 "data source" -3VF rdkit 2017.03.2 "Chemoinformatics tool" -3VF refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3VF acedrg 326 "dictionary generator" +3VF acedrg_database 12 "data source" +3VF rdkit 2023.03.3 "Chemoinformatics tool" +3VF servalcat 0.4.120 'optimization tool' diff --git a/3/3W4.cif b/3/3W4.cif index ebe2d455e..4ad144357 100644 --- a/3/3W4.cif +++ b/3/3W4.cif @@ -7,163 +7,234 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3W4 3W4 N-[(3R)-1,1-dioxidotetrahydro-2H-thiopyran-3-yl]-4-(4-{[(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phenoxy)benzamide NON-POLYMER 65 35 . +3W4 3W4 "N-[(3R)-1,1-dioxidotetrahydro-2H-thiopyran-3-yl]-4-(4-{[(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phenoxy)benzamide" NON-POLYMER 65 35 . data_comp_3W4 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3W4 C1 C CR16 0 56.263 -14.160 22.767 -3W4 C2 C CR16 0 55.352 -13.353 23.424 -3W4 C3 C CR6 0 55.775 -12.589 24.496 -3W4 C4 C CR16 0 57.095 -12.608 24.901 -3W4 C5 C CR16 0 57.999 -13.417 24.237 -3W4 C6 C CR6 0 57.602 -14.208 23.159 -3W4 C7 C CSP 0 58.546 -15.049 22.468 -3W4 C8 C CSP 0 59.354 -15.751 21.935 -3W4 C9 C CT 0 60.304 -16.623 21.204 -3W4 C10 C CH2 0 60.554 -17.929 21.993 -3W4 N1 N NT 0 61.992 -18.115 22.292 -3W4 C11 C CH2 0 62.765 -18.128 21.023 -3W4 C12 C CH2 0 62.636 -16.789 20.264 -3W4 C13 C CH1 0 61.661 -15.894 21.043 -3W4 C14 C CH2 0 62.297 -15.633 22.418 -3W4 C15 C CH2 0 62.461 -16.989 23.138 -3W4 O1 O OH1 0 59.700 -16.869 19.950 -3W4 O2 O O2 0 54.937 -11.735 25.210 -3W4 C16 C CR6 0 53.595 -11.982 25.493 -3W4 C17 C CR16 0 53.139 -13.194 25.978 -3W4 C18 C CR16 0 51.789 -13.351 26.251 -3W4 C19 C CR6 0 50.887 -12.307 26.042 -3W4 C20 C CR16 0 51.381 -11.092 25.570 -3W4 C21 C CR16 0 52.727 -10.926 25.296 -3W4 C22 C C 0 49.424 -12.435 26.342 -3W4 O3 O O 0 48.845 -11.528 26.941 -3W4 N2 N NH1 0 48.805 -13.590 25.965 -3W4 C23 C CH1 0 47.433 -13.965 26.319 -3W4 C24 C CH2 0 46.409 -13.019 25.699 -3W4 C25 C CH2 0 44.998 -13.591 25.818 -3W4 C26 C CH2 0 44.552 -13.679 27.269 -3W4 S1 S S3 0 45.637 -14.710 28.236 -3W4 O4 O O 0 45.539 -16.057 27.763 -3W4 O5 O O 0 45.378 -14.478 29.625 -3W4 C27 C CH2 0 47.248 -14.068 27.831 -3W4 H1 H H 0 55.972 -14.685 22.041 -3W4 H2 H H 0 54.452 -13.333 23.146 -3W4 H4 H H 0 57.378 -12.079 25.628 -3W4 H5 H H 0 58.897 -13.432 24.521 -3W4 H101 H H 0 60.051 -17.898 22.836 -3W4 H102 H H 0 60.229 -18.695 21.472 -3W4 H111 H H 0 63.709 -18.297 21.219 -3W4 H112 H H 0 62.442 -18.854 20.452 -3W4 H121 H H 0 62.303 -16.943 19.353 -3W4 H122 H H 0 63.514 -16.350 20.204 -3W4 H13 H H 0 61.516 -15.040 20.562 -3W4 H141 H H 0 61.734 -15.030 22.950 -3W4 H142 H H 0 63.177 -15.210 22.300 -3W4 H151 H H 0 63.404 -17.122 23.365 -3W4 H152 H H 0 61.951 -16.975 23.973 -3W4 HA H H 0 60.061 -17.535 19.573 -3W4 H17 H H 0 53.736 -13.908 26.115 -3W4 H18 H H 0 51.478 -14.178 26.573 -3W4 H20 H H 0 50.792 -10.372 25.429 -3W4 H21 H H 0 53.047 -10.103 24.972 -3W4 HB H H 0 49.240 -14.151 25.463 -3W4 H23 H H 0 47.263 -14.865 25.943 -3W4 H241 H H 0 46.445 -12.151 26.153 -3W4 H242 H H 0 46.626 -12.878 24.752 -3W4 H251 H H 0 44.972 -14.483 25.421 -3W4 H252 H H 0 44.373 -13.022 25.327 -3W4 H261 H H 0 43.653 -14.043 27.304 -3W4 H262 H H 0 44.536 -12.788 27.651 -3W4 H271 H H 0 47.347 -13.199 28.229 -3W4 H272 H H 0 47.924 -14.651 28.195 +3W4 C1 C1 C CR16 0 56.452 -14.610 22.661 +3W4 C2 C2 C CR16 0 55.436 -13.934 23.303 +3W4 C3 C3 C CR6 0 55.746 -12.963 24.238 +3W4 C4 C4 C CR16 0 57.062 -12.696 24.558 +3W4 C5 C5 C CR16 0 58.073 -13.384 23.917 +3W4 C6 C6 C CR6 0 57.786 -14.350 22.957 +3W4 C7 C7 C CSP 0 58.835 -15.072 22.287 +3W4 C8 C8 C CSP 0 59.681 -15.700 21.724 +3W4 C9 C9 C CT 0 60.712 -16.500 21.021 +3W4 C10 C10 C CH2 0 60.876 -17.923 21.671 +3W4 N1 N1 N N30 0 62.310 -18.128 22.101 +3W4 C11 C11 C CH2 0 63.242 -18.020 20.899 +3W4 C12 C12 C CH2 0 63.154 -16.594 20.270 +3W4 C13 C13 C CH1 0 62.113 -15.784 21.074 +3W4 C14 C14 C CH2 0 62.610 -15.653 22.533 +3W4 C15 C15 C CH2 0 62.698 -17.087 23.144 +3W4 O1 O1 O OH1 0 60.157 -16.574 19.713 +3W4 O2 O2 O O 0 54.807 -12.215 24.969 +3W4 C16 C16 C CR6 0 53.454 -12.388 25.306 +3W4 C17 C17 C CR16 0 52.782 -13.594 25.273 +3W4 C18 C18 C CR16 0 51.447 -13.644 25.615 +3W4 C19 C19 C CR6 0 50.741 -12.499 25.987 +3W4 C20 C20 C CR16 0 51.445 -11.294 25.992 +3W4 C21 C21 C CR16 0 52.784 -11.234 25.655 +3W4 C22 C22 C C 0 49.268 -12.486 26.364 +3W4 O3 O3 O O 0 48.756 -11.450 26.805 +3W4 N2 N2 N NH1 0 48.538 -13.647 26.187 +3W4 C23 C23 C CH1 0 47.146 -13.925 26.571 +3W4 C24 C24 C CH2 0 46.152 -13.097 25.745 +3W4 C25 C25 C CH2 0 44.685 -13.504 25.986 +3W4 C26 C26 C CH2 0 44.236 -13.325 27.441 +3W4 S1 S1 S S3 0 45.248 -14.247 28.563 +3W4 O4 O4 O O 0 45.072 -15.655 28.297 +3W4 O5 O5 O O 0 44.988 -13.786 29.905 +3W4 C27 C27 C CH2 0 46.907 -13.763 28.089 +3W4 H1 H1 H H 0 56.236 -15.261 22.015 +3W4 H2 H2 H H 0 54.540 -14.114 23.081 +3W4 H4 H4 H H 0 57.270 -12.043 25.206 +3W4 H5 H5 H H 0 58.970 -13.192 24.133 +3W4 H101 H101 H H 0 60.623 -18.611 21.016 +3W4 H102 H102 H H 0 60.280 -18.011 22.449 +3W4 H111 H111 H H 0 62.995 -18.696 20.221 +3W4 H112 H112 H H 0 64.173 -18.199 21.180 +3W4 H121 H121 H H 0 62.876 -16.657 19.333 +3W4 H122 H122 H H 0 64.029 -16.153 20.302 +3W4 H13 H13 H H 0 62.009 -14.882 20.674 +3W4 H141 H141 H H 0 61.992 -15.103 23.055 +3W4 H142 H142 H H 0 63.492 -15.225 22.553 +3W4 H151 H151 H H 0 63.620 -17.256 23.458 +3W4 H152 H152 H H 0 62.094 -17.152 23.924 +3W4 HA HA H H 0 60.545 -17.119 19.190 +3W4 H17 H17 H H 0 53.233 -14.384 25.042 +3W4 H18 H18 H H 0 51.015 -14.478 25.600 +3W4 H20 H20 H H 0 51.005 -10.497 26.232 +3W4 H21 H21 H H 0 53.237 -10.409 25.668 +3W4 HB HB H H 0 48.886 -14.315 25.770 +3W4 H23 H23 H H 0 46.972 -14.879 26.364 +3W4 H241 H241 H H 0 46.361 -13.209 24.793 +3W4 H242 H242 H H 0 46.264 -12.146 25.964 +3W4 H251 H251 H H 0 44.561 -14.439 25.730 +3W4 H252 H252 H H 0 44.106 -12.967 25.411 +3W4 H261 H261 H H 0 43.325 -13.631 27.537 +3W4 H262 H262 H H 0 44.283 -12.391 27.683 +3W4 H271 H271 H H 0 47.042 -12.826 28.347 +3W4 H272 H272 H H 0 47.543 -14.324 28.581 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3W4 C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +3W4 C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +3W4 C3 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,2|H<1>} +3W4 C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +3W4 C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +3W4 C6 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +3W4 C7 C(C[6a]C[6a]2)(CC[6,6]) +3W4 C8 C(C[6,6]C[3x6]C[6,6]O)(CC[6a]) +3W4 C9 C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CC)(OH){2|C<4>,4|H<1>} +3W4 C10 C[6,6](C[6,6]C[3x6]CO)(N[3x6]C[6,6]2)(H)2{2|C<4>,5|H<1>} +3W4 N1 N[3x6](C[6,6]C[6,6]HH)3{1|C<2>,1|C<4>,1|O<2>,4|H<1>} +3W4 C11 C[6,6](C[6,6]C[3x6]HH)(N[3x6]C[6,6]2)(H)2{2|C<4>,5|H<1>} +3W4 C12 C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(H)2{1|C<2>,1|O<2>,2|C<4>,2|H<1>} +3W4 C13 C[3x6](C[6,6]C[6,6]CO)(C[6,6]C[6,6]HH)2(H){1|N<3>,6|H<1>} +3W4 C14 C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(H)2{1|C<2>,1|O<2>,2|C<4>,2|H<1>} +3W4 C15 C[6,6](C[6,6]C[3x6]HH)(N[3x6]C[6,6]2)(H)2{2|C<4>,5|H<1>} +3W4 O1 O(C[6,6]C[3x6]C[6,6]C)(H) +3W4 O2 O(C[6a]C[6a]2)2 +3W4 C16 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,2|H<1>} +3W4 C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +3W4 C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +3W4 C19 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +3W4 C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +3W4 C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +3W4 C22 C(C[6a]C[6a]2)(NC[6]H)(O) +3W4 O3 O(CC[6a]N) +3W4 N2 N(C[6]C[6]2H)(CC[6a]O)(H) +3W4 C23 C[6](C[6]C[6]HH)(C[6]S[6]HH)(NCH)(H){1|C<4>,2|H<1>,2|O<1>} +3W4 C24 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|S<4>,4|H<1>} +3W4 C25 C[6](C[6]C[6]HH)(C[6]S[6]HH)(H)2{1|C<4>,1|H<1>,1|N<3>,2|O<1>} +3W4 C26 C[6](C[6]C[6]HH)(S[6]C[6]OO)(H)2{1|C<4>,4|H<1>} +3W4 S1 S[6](C[6]C[6]HH)2(O)2{1|C<4>,1|N<3>,3|H<1>} +3W4 O4 O(S[6]C[6]2O) +3W4 O5 O(S[6]C[6]2O) +3W4 C27 C[6](C[6]C[6]HN)(S[6]C[6]OO)(H)2{1|C<4>,4|H<1>} +3W4 H1 H(C[6a]C[6a]2) +3W4 H2 H(C[6a]C[6a]2) +3W4 H4 H(C[6a]C[6a]2) +3W4 H5 H(C[6a]C[6a]2) +3W4 H101 H(C[6,6]C[6,6]N[3x6]H) +3W4 H102 H(C[6,6]C[6,6]N[3x6]H) +3W4 H111 H(C[6,6]C[6,6]N[3x6]H) +3W4 H112 H(C[6,6]C[6,6]N[3x6]H) +3W4 H121 H(C[6,6]C[3x6]C[6,6]H) +3W4 H122 H(C[6,6]C[3x6]C[6,6]H) +3W4 H13 H(C[3x6]C[6,6]3) +3W4 H141 H(C[6,6]C[3x6]C[6,6]H) +3W4 H142 H(C[6,6]C[3x6]C[6,6]H) +3W4 H151 H(C[6,6]C[6,6]N[3x6]H) +3W4 H152 H(C[6,6]C[6,6]N[3x6]H) +3W4 HA H(OC[6,6]) +3W4 H17 H(C[6a]C[6a]2) +3W4 H18 H(C[6a]C[6a]2) +3W4 H20 H(C[6a]C[6a]2) +3W4 H21 H(C[6a]C[6a]2) +3W4 HB H(NC[6]C) +3W4 H23 H(C[6]C[6]2N) +3W4 H241 H(C[6]C[6]2H) +3W4 H242 H(C[6]C[6]2H) +3W4 H251 H(C[6]C[6]2H) +3W4 H252 H(C[6]C[6]2H) +3W4 H261 H(C[6]C[6]S[6]H) +3W4 H262 H(C[6]C[6]S[6]H) +3W4 H271 H(C[6]C[6]S[6]H) +3W4 H272 H(C[6]C[6]S[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3W4 C1 C2 DOUBLE y 1.379 0.0100 1.379 0.0100 -3W4 C1 C6 SINGLE y 1.393 0.0100 1.393 0.0100 -3W4 C2 C3 SINGLE y 1.377 0.0100 1.377 0.0100 -3W4 C3 C4 DOUBLE y 1.377 0.0100 1.377 0.0100 -3W4 C3 O2 SINGLE n 1.390 0.0100 1.390 0.0100 -3W4 C4 C5 SINGLE y 1.379 0.0100 1.379 0.0100 -3W4 C5 C6 DOUBLE y 1.393 0.0100 1.393 0.0100 -3W4 C6 C7 SINGLE n 1.440 0.0135 1.440 0.0135 -3W4 C7 C8 TRIPLE n 1.195 0.0100 1.195 0.0100 -3W4 C8 C9 SINGLE n 1.481 0.0100 1.481 0.0100 -3W4 C9 C10 SINGLE n 1.523 0.0171 1.523 0.0171 -3W4 C9 C13 SINGLE n 1.533 0.0142 1.533 0.0142 -3W4 C9 O1 SINGLE n 1.404 0.0161 1.404 0.0161 -3W4 C10 N1 SINGLE n 1.468 0.0152 1.468 0.0152 -3W4 N1 C11 SINGLE n 1.475 0.0138 1.475 0.0138 -3W4 N1 C15 SINGLE n 1.475 0.0138 1.475 0.0138 -3W4 C11 C12 SINGLE n 1.540 0.0100 1.540 0.0100 -3W4 C12 C13 SINGLE n 1.532 0.0107 1.532 0.0107 -3W4 C13 C14 SINGLE n 1.532 0.0107 1.532 0.0107 -3W4 C14 C15 SINGLE n 1.540 0.0100 1.540 0.0100 -3W4 O2 C16 SINGLE n 1.390 0.0100 1.390 0.0100 -3W4 C16 C17 DOUBLE y 1.376 0.0112 1.376 0.0112 -3W4 C16 C21 SINGLE y 1.376 0.0112 1.376 0.0112 -3W4 C17 C18 SINGLE y 1.381 0.0100 1.381 0.0100 -3W4 C18 C19 DOUBLE y 1.391 0.0100 1.391 0.0100 -3W4 C19 C20 SINGLE y 1.391 0.0100 1.391 0.0100 -3W4 C19 C22 SINGLE n 1.495 0.0106 1.495 0.0106 -3W4 C20 C21 DOUBLE y 1.381 0.0100 1.381 0.0100 -3W4 C22 O3 DOUBLE n 1.230 0.0114 1.230 0.0114 -3W4 C22 N2 SINGLE n 1.342 0.0182 1.342 0.0182 -3W4 N2 C23 SINGLE n 1.460 0.0100 1.460 0.0100 -3W4 C23 C24 SINGLE n 1.523 0.0100 1.523 0.0100 -3W4 C23 C27 SINGLE n 1.524 0.0100 1.524 0.0100 -3W4 C24 C25 SINGLE n 1.526 0.0100 1.526 0.0100 -3W4 C25 C26 SINGLE n 1.519 0.0133 1.519 0.0133 -3W4 C26 S1 SINGLE n 1.780 0.0200 1.780 0.0200 -3W4 S1 O4 DOUBLE n 1.432 0.0143 1.432 0.0143 -3W4 S1 O5 DOUBLE n 1.432 0.0143 1.432 0.0143 -3W4 S1 C27 SINGLE n 1.780 0.0200 1.780 0.0200 -3W4 C1 H1 SINGLE n 1.082 0.0130 0.942 0.0184 -3W4 C2 H2 SINGLE n 1.082 0.0130 0.942 0.0129 -3W4 C4 H4 SINGLE n 1.082 0.0130 0.942 0.0129 -3W4 C5 H5 SINGLE n 1.082 0.0130 0.942 0.0184 -3W4 C10 H101 SINGLE n 1.089 0.0100 0.982 0.0140 -3W4 C10 H102 SINGLE n 1.089 0.0100 0.982 0.0140 -3W4 C11 H111 SINGLE n 1.089 0.0100 0.979 0.0102 -3W4 C11 H112 SINGLE n 1.089 0.0100 0.979 0.0102 -3W4 C12 H121 SINGLE n 1.089 0.0100 0.983 0.0199 -3W4 C12 H122 SINGLE n 1.089 0.0100 0.983 0.0199 -3W4 C13 H13 SINGLE n 1.089 0.0100 0.991 0.0165 -3W4 C14 H141 SINGLE n 1.089 0.0100 0.983 0.0199 -3W4 C14 H142 SINGLE n 1.089 0.0100 0.983 0.0199 -3W4 C15 H151 SINGLE n 1.089 0.0100 0.979 0.0102 -3W4 C15 H152 SINGLE n 1.089 0.0100 0.979 0.0102 -3W4 O1 HA SINGLE n 0.970 0.0120 0.848 0.0200 -3W4 C17 H17 SINGLE n 1.082 0.0130 0.941 0.0179 -3W4 C18 H18 SINGLE n 1.082 0.0130 0.941 0.0168 -3W4 C20 H20 SINGLE n 1.082 0.0130 0.941 0.0168 -3W4 C21 H21 SINGLE n 1.082 0.0130 0.941 0.0179 -3W4 N2 HB SINGLE n 1.016 0.0100 0.869 0.0200 -3W4 C23 H23 SINGLE n 1.089 0.0100 0.990 0.0147 -3W4 C24 H241 SINGLE n 1.089 0.0100 0.981 0.0129 -3W4 C24 H242 SINGLE n 1.089 0.0100 0.981 0.0129 -3W4 C25 H251 SINGLE n 1.089 0.0100 0.977 0.0102 -3W4 C25 H252 SINGLE n 1.089 0.0100 0.977 0.0102 -3W4 C26 H261 SINGLE n 1.089 0.0100 0.970 0.0100 -3W4 C26 H262 SINGLE n 1.089 0.0100 0.970 0.0100 -3W4 C27 H271 SINGLE n 1.089 0.0100 0.963 0.0173 -3W4 C27 H272 SINGLE n 1.089 0.0100 0.963 0.0173 +3W4 C1 C2 DOUBLE y 1.380 0.0100 1.380 0.0100 +3W4 C1 C6 SINGLE y 1.393 0.0100 1.393 0.0100 +3W4 C2 C3 SINGLE y 1.379 0.0100 1.379 0.0100 +3W4 C3 C4 DOUBLE y 1.379 0.0100 1.379 0.0100 +3W4 C3 O2 SINGLE n 1.393 0.0141 1.393 0.0141 +3W4 C4 C5 SINGLE y 1.380 0.0100 1.380 0.0100 +3W4 C5 C6 DOUBLE y 1.393 0.0100 1.393 0.0100 +3W4 C6 C7 SINGLE n 1.439 0.0105 1.439 0.0105 +3W4 C7 C8 TRIPLE n 1.195 0.0153 1.195 0.0153 +3W4 C8 C9 SINGLE n 1.481 0.0100 1.481 0.0100 +3W4 C9 C10 SINGLE n 1.533 0.0200 1.533 0.0200 +3W4 C9 C13 SINGLE n 1.536 0.0157 1.536 0.0157 +3W4 C9 O1 SINGLE n 1.409 0.0192 1.409 0.0192 +3W4 C10 N1 SINGLE n 1.469 0.0199 1.469 0.0199 +3W4 N1 C11 SINGLE n 1.483 0.0198 1.483 0.0198 +3W4 N1 C15 SINGLE n 1.483 0.0198 1.483 0.0198 +3W4 C11 C12 SINGLE n 1.537 0.0171 1.537 0.0171 +3W4 C12 C13 SINGLE n 1.529 0.0117 1.529 0.0117 +3W4 C13 C14 SINGLE n 1.529 0.0117 1.529 0.0117 +3W4 C14 C15 SINGLE n 1.537 0.0171 1.537 0.0171 +3W4 O2 C16 SINGLE n 1.393 0.0141 1.393 0.0141 +3W4 C16 C17 DOUBLE y 1.380 0.0100 1.380 0.0100 +3W4 C16 C21 SINGLE y 1.380 0.0100 1.380 0.0100 +3W4 C17 C18 SINGLE y 1.381 0.0100 1.381 0.0100 +3W4 C18 C19 DOUBLE y 1.391 0.0100 1.391 0.0100 +3W4 C19 C20 SINGLE y 1.391 0.0100 1.391 0.0100 +3W4 C19 C22 SINGLE n 1.506 0.0100 1.506 0.0100 +3W4 C20 C21 DOUBLE y 1.381 0.0100 1.381 0.0100 +3W4 C22 O3 DOUBLE n 1.230 0.0143 1.230 0.0143 +3W4 C22 N2 SINGLE n 1.343 0.0168 1.343 0.0168 +3W4 N2 C23 SINGLE n 1.461 0.0100 1.461 0.0100 +3W4 C23 C24 SINGLE n 1.525 0.0100 1.525 0.0100 +3W4 C23 C27 SINGLE n 1.527 0.0152 1.527 0.0152 +3W4 C24 C25 SINGLE n 1.525 0.0152 1.525 0.0152 +3W4 C25 C26 SINGLE n 1.516 0.0190 1.516 0.0190 +3W4 C26 S1 SINGLE n 1.766 0.0100 1.766 0.0100 +3W4 S1 O4 DOUBLE n 1.444 0.0100 1.444 0.0100 +3W4 S1 O5 DOUBLE n 1.444 0.0100 1.444 0.0100 +3W4 S1 C27 SINGLE n 1.779 0.0200 1.779 0.0200 +3W4 C1 H1 SINGLE n 1.085 0.0150 0.942 0.0182 +3W4 C2 H2 SINGLE n 1.085 0.0150 0.943 0.0166 +3W4 C4 H4 SINGLE n 1.085 0.0150 0.943 0.0166 +3W4 C5 H5 SINGLE n 1.085 0.0150 0.942 0.0182 +3W4 C10 H101 SINGLE n 1.092 0.0100 0.982 0.0177 +3W4 C10 H102 SINGLE n 1.092 0.0100 0.982 0.0177 +3W4 C11 H111 SINGLE n 1.092 0.0100 0.988 0.0100 +3W4 C11 H112 SINGLE n 1.092 0.0100 0.988 0.0100 +3W4 C12 H121 SINGLE n 1.092 0.0100 0.979 0.0186 +3W4 C12 H122 SINGLE n 1.092 0.0100 0.979 0.0186 +3W4 C13 H13 SINGLE n 1.092 0.0100 0.992 0.0178 +3W4 C14 H141 SINGLE n 1.092 0.0100 0.979 0.0186 +3W4 C14 H142 SINGLE n 1.092 0.0100 0.979 0.0186 +3W4 C15 H151 SINGLE n 1.092 0.0100 0.988 0.0100 +3W4 C15 H152 SINGLE n 1.092 0.0100 0.988 0.0100 +3W4 O1 HA SINGLE n 0.972 0.0180 0.846 0.0200 +3W4 C17 H17 SINGLE n 1.085 0.0150 0.941 0.0175 +3W4 C18 H18 SINGLE n 1.085 0.0150 0.942 0.0169 +3W4 C20 H20 SINGLE n 1.085 0.0150 0.942 0.0169 +3W4 C21 H21 SINGLE n 1.085 0.0150 0.941 0.0175 +3W4 N2 HB SINGLE n 1.013 0.0120 0.869 0.0200 +3W4 C23 H23 SINGLE n 1.092 0.0100 0.990 0.0143 +3W4 C24 H241 SINGLE n 1.092 0.0100 0.981 0.0138 +3W4 C24 H242 SINGLE n 1.092 0.0100 0.981 0.0138 +3W4 C25 H251 SINGLE n 1.092 0.0100 0.977 0.0102 +3W4 C25 H252 SINGLE n 1.092 0.0100 0.977 0.0102 +3W4 C26 H261 SINGLE n 1.092 0.0100 0.966 0.0124 +3W4 C26 H262 SINGLE n 1.092 0.0100 0.966 0.0124 +3W4 C27 H271 SINGLE n 1.092 0.0100 0.981 0.0162 +3W4 C27 H272 SINGLE n 1.092 0.0100 0.981 0.0162 loop_ _chem_comp_angle.comp_id @@ -172,133 +243,133 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3W4 C2 C1 C6 121.203 1.50 -3W4 C2 C1 H1 119.219 1.50 -3W4 C6 C1 H1 119.579 1.50 -3W4 C1 C2 C3 119.120 1.50 -3W4 C1 C2 H2 120.352 1.50 -3W4 C3 C2 H2 120.528 1.50 -3W4 C2 C3 C4 120.967 1.50 -3W4 C2 C3 O2 119.517 3.00 -3W4 C4 C3 O2 119.517 3.00 -3W4 C3 C4 C5 119.120 1.50 -3W4 C3 C4 H4 120.528 1.50 -3W4 C5 C4 H4 120.352 1.50 -3W4 C4 C5 C6 121.203 1.50 -3W4 C4 C5 H5 119.219 1.50 -3W4 C6 C5 H5 119.579 1.50 -3W4 C1 C6 C5 118.388 1.50 -3W4 C1 C6 C7 120.806 1.50 -3W4 C5 C6 C7 120.806 1.50 -3W4 C6 C7 C8 176.938 2.05 -3W4 C7 C8 C9 176.979 1.84 -3W4 C8 C9 C10 110.045 1.50 -3W4 C8 C9 C13 108.996 1.50 -3W4 C8 C9 O1 108.982 2.23 -3W4 C10 C9 C13 109.121 1.55 -3W4 C10 C9 O1 108.706 2.83 -3W4 C13 C9 O1 110.777 2.46 -3W4 C9 C10 N1 110.807 1.50 -3W4 C9 C10 H101 108.380 1.95 -3W4 C9 C10 H102 108.380 1.95 -3W4 N1 C10 H101 109.341 1.50 -3W4 N1 C10 H102 109.341 1.50 -3W4 H101 C10 H102 108.278 1.50 -3W4 C10 N1 C11 108.632 1.50 -3W4 C10 N1 C15 108.632 1.50 -3W4 C11 N1 C15 108.632 1.50 -3W4 N1 C11 C12 110.553 3.00 -3W4 N1 C11 H111 109.604 1.50 -3W4 N1 C11 H112 109.604 1.50 -3W4 C12 C11 H111 109.367 1.50 -3W4 C12 C11 H112 109.367 1.50 -3W4 H111 C11 H112 107.990 1.50 -3W4 C11 C12 C13 108.062 1.50 -3W4 C11 C12 H121 110.069 1.50 -3W4 C11 C12 H122 110.069 1.50 -3W4 C13 C12 H121 109.837 1.50 -3W4 C13 C12 H122 109.837 1.50 -3W4 H121 C12 H122 108.463 1.50 -3W4 C9 C13 C12 109.308 1.50 -3W4 C9 C13 C14 109.308 1.50 -3W4 C9 C13 H13 108.729 2.25 -3W4 C12 C13 C14 108.677 1.50 -3W4 C12 C13 H13 110.188 1.50 -3W4 C14 C13 H13 110.188 1.50 -3W4 C13 C14 C15 108.062 1.50 -3W4 C13 C14 H141 109.837 1.50 -3W4 C13 C14 H142 109.837 1.50 -3W4 C15 C14 H141 110.069 1.50 -3W4 C15 C14 H142 110.069 1.50 -3W4 H141 C14 H142 108.463 1.50 -3W4 N1 C15 C14 110.553 3.00 -3W4 N1 C15 H151 109.604 1.50 -3W4 N1 C15 H152 109.604 1.50 -3W4 C14 C15 H151 109.367 1.50 -3W4 C14 C15 H152 109.367 1.50 -3W4 H151 C15 H152 107.990 1.50 -3W4 C9 O1 HA 109.287 1.50 -3W4 C3 O2 C16 119.193 2.13 -3W4 O2 C16 C17 119.514 3.00 -3W4 O2 C16 C21 119.514 3.00 -3W4 C17 C16 C21 120.972 1.50 -3W4 C16 C17 C18 119.125 1.50 -3W4 C16 C17 H17 120.525 1.50 -3W4 C18 C17 H17 120.350 1.50 -3W4 C17 C18 C19 120.967 1.50 -3W4 C17 C18 H18 119.291 1.50 -3W4 C19 C18 H18 119.742 1.50 -3W4 C18 C19 C20 118.843 1.50 -3W4 C18 C19 C22 120.578 2.87 -3W4 C20 C19 C22 120.578 2.87 -3W4 C19 C20 C21 120.967 1.50 -3W4 C19 C20 H20 119.742 1.50 -3W4 C21 C20 H20 119.291 1.50 -3W4 C16 C21 C20 119.125 1.50 -3W4 C16 C21 H21 120.525 1.50 -3W4 C20 C21 H21 120.350 1.50 -3W4 C19 C22 O3 120.948 1.50 -3W4 C19 C22 N2 116.723 1.50 -3W4 O3 C22 N2 122.329 1.50 -3W4 C22 N2 C23 123.009 1.50 -3W4 C22 N2 HB 118.917 1.57 -3W4 C23 N2 HB 118.074 2.07 -3W4 N2 C23 C24 110.528 1.50 -3W4 N2 C23 C27 110.560 1.50 -3W4 N2 C23 H23 108.143 1.50 -3W4 C24 C23 C27 110.695 1.50 -3W4 C24 C23 H23 107.655 1.50 -3W4 C27 C23 H23 107.637 1.50 -3W4 C23 C24 C25 110.796 1.50 -3W4 C23 C24 H241 109.341 1.50 -3W4 C23 C24 H242 109.341 1.50 -3W4 C25 C24 H241 109.388 1.50 -3W4 C25 C24 H242 109.388 1.50 -3W4 H241 C24 H242 108.076 1.50 -3W4 C24 C25 C26 111.223 1.50 -3W4 C24 C25 H251 109.388 1.50 -3W4 C24 C25 H252 109.388 1.50 -3W4 C26 C25 H251 108.909 1.50 -3W4 C26 C25 H252 108.909 1.50 -3W4 H251 C25 H252 108.019 1.50 -3W4 C25 C26 S1 112.721 2.65 -3W4 C25 C26 H261 109.367 1.50 -3W4 C25 C26 H262 109.367 1.50 -3W4 S1 C26 H261 109.376 1.50 -3W4 S1 C26 H262 109.376 1.50 -3W4 H261 C26 H262 108.651 1.76 -3W4 C26 S1 O4 109.470 1.50 -3W4 C26 S1 O5 109.470 1.50 -3W4 C26 S1 C27 105.043 2.50 -3W4 O4 S1 O5 118.147 1.72 -3W4 O4 S1 C27 109.470 1.50 -3W4 O5 S1 C27 109.470 1.50 -3W4 C23 C27 S1 110.645 3.00 -3W4 C23 C27 H271 109.318 1.50 -3W4 C23 C27 H272 109.318 1.50 -3W4 S1 C27 H271 109.376 1.50 -3W4 S1 C27 H272 109.376 1.50 -3W4 H271 C27 H272 108.651 1.76 +3W4 C2 C1 C6 121.072 1.50 +3W4 C2 C1 H1 119.283 1.50 +3W4 C6 C1 H1 119.644 1.50 +3W4 C1 C2 C3 119.156 1.50 +3W4 C1 C2 H2 120.357 1.50 +3W4 C3 C2 H2 120.487 1.50 +3W4 C2 C3 C4 121.040 1.50 +3W4 C2 C3 O2 119.480 3.00 +3W4 C4 C3 O2 119.480 3.00 +3W4 C3 C4 C5 119.156 1.50 +3W4 C3 C4 H4 120.487 1.50 +3W4 C5 C4 H4 120.357 1.50 +3W4 C4 C5 C6 121.072 1.50 +3W4 C4 C5 H5 119.283 1.50 +3W4 C6 C5 H5 119.644 1.50 +3W4 C1 C6 C5 118.503 1.50 +3W4 C1 C6 C7 120.748 1.67 +3W4 C5 C6 C7 120.748 1.67 +3W4 C6 C7 C8 180.000 3.00 +3W4 C7 C8 C9 180.000 3.00 +3W4 C8 C9 C10 110.563 3.00 +3W4 C8 C9 C13 109.859 3.00 +3W4 C8 C9 O1 108.930 3.00 +3W4 C10 C9 C13 109.167 2.56 +3W4 C10 C9 O1 108.803 3.00 +3W4 C13 C9 O1 110.580 3.00 +3W4 C9 C10 N1 110.518 2.08 +3W4 C9 C10 H101 108.525 3.00 +3W4 C9 C10 H102 108.525 3.00 +3W4 N1 C10 H101 109.450 1.50 +3W4 N1 C10 H102 109.450 1.50 +3W4 H101 C10 H102 108.229 1.50 +3W4 C10 N1 C11 108.754 1.80 +3W4 C10 N1 C15 108.754 1.80 +3W4 C11 N1 C15 108.723 1.50 +3W4 N1 C11 C12 111.290 2.54 +3W4 N1 C11 H111 109.385 1.50 +3W4 N1 C11 H112 109.385 1.50 +3W4 C12 C11 H111 109.347 1.50 +3W4 C12 C11 H112 109.347 1.50 +3W4 H111 C11 H112 108.021 1.50 +3W4 C11 C12 C13 108.088 1.50 +3W4 C11 C12 H121 109.992 1.50 +3W4 C11 C12 H122 109.992 1.50 +3W4 C13 C12 H121 109.837 1.50 +3W4 C13 C12 H122 109.837 1.50 +3W4 H121 C12 H122 108.328 1.50 +3W4 C9 C13 C12 109.265 1.62 +3W4 C9 C13 C14 109.265 1.62 +3W4 C9 C13 H13 109.188 2.48 +3W4 C12 C13 C14 108.644 1.50 +3W4 C12 C13 H13 110.179 1.50 +3W4 C14 C13 H13 110.179 1.50 +3W4 C13 C14 C15 108.088 1.50 +3W4 C13 C14 H141 109.837 1.50 +3W4 C13 C14 H142 109.837 1.50 +3W4 C15 C14 H141 109.992 1.50 +3W4 C15 C14 H142 109.992 1.50 +3W4 H141 C14 H142 108.328 1.50 +3W4 N1 C15 C14 111.290 2.54 +3W4 N1 C15 H151 109.385 1.50 +3W4 N1 C15 H152 109.385 1.50 +3W4 C14 C15 H151 109.347 1.50 +3W4 C14 C15 H152 109.347 1.50 +3W4 H151 C15 H152 108.021 1.50 +3W4 C9 O1 HA 108.905 3.00 +3W4 C3 O2 C16 118.709 3.00 +3W4 O2 C16 C17 119.498 3.00 +3W4 O2 C16 C21 119.498 3.00 +3W4 C17 C16 C21 121.004 1.50 +3W4 C16 C17 C18 119.120 1.50 +3W4 C16 C17 H17 120.505 1.50 +3W4 C18 C17 H17 120.375 1.50 +3W4 C17 C18 C19 120.935 1.50 +3W4 C17 C18 H18 119.304 1.50 +3W4 C19 C18 H18 119.762 1.50 +3W4 C18 C19 C20 118.887 1.50 +3W4 C18 C19 C22 120.557 3.00 +3W4 C20 C19 C22 120.557 3.00 +3W4 C19 C20 C21 120.935 1.50 +3W4 C19 C20 H20 119.762 1.50 +3W4 C21 C20 H20 119.304 1.50 +3W4 C16 C21 C20 119.120 1.50 +3W4 C16 C21 H21 120.505 1.50 +3W4 C20 C21 H21 120.375 1.50 +3W4 C19 C22 O3 120.983 1.50 +3W4 C19 C22 N2 116.549 1.50 +3W4 O3 C22 N2 122.468 1.50 +3W4 C22 N2 C23 123.007 1.79 +3W4 C22 N2 HB 119.098 2.50 +3W4 C23 N2 HB 117.890 3.00 +3W4 N2 C23 C24 110.562 1.80 +3W4 N2 C23 C27 110.576 1.81 +3W4 N2 C23 H23 108.138 1.50 +3W4 C24 C23 C27 110.616 1.50 +3W4 C24 C23 H23 107.760 1.78 +3W4 C27 C23 H23 107.704 1.99 +3W4 C23 C24 C25 110.633 1.80 +3W4 C23 C24 H241 109.360 1.50 +3W4 C23 C24 H242 109.360 1.50 +3W4 C25 C24 H241 109.375 1.50 +3W4 C25 C24 H242 109.375 1.50 +3W4 H241 C24 H242 108.064 1.50 +3W4 C24 C25 C26 111.300 2.03 +3W4 C24 C25 H251 109.375 1.50 +3W4 C24 C25 H252 109.375 1.50 +3W4 C26 C25 H251 108.952 1.50 +3W4 C26 C25 H252 108.952 1.50 +3W4 H251 C25 H252 107.537 1.50 +3W4 C25 C26 S1 111.042 1.50 +3W4 C25 C26 H261 109.459 1.50 +3W4 C25 C26 H262 109.459 1.50 +3W4 S1 C26 H261 108.129 3.00 +3W4 S1 C26 H262 108.129 3.00 +3W4 H261 C26 H262 108.989 3.00 +3W4 C26 S1 O4 109.396 1.50 +3W4 C26 S1 O5 109.396 1.50 +3W4 C26 S1 C27 102.373 1.50 +3W4 O4 S1 O5 117.869 1.50 +3W4 O4 S1 C27 109.396 1.50 +3W4 O5 S1 C27 109.396 1.50 +3W4 C23 C27 S1 110.445 3.00 +3W4 C23 C27 H271 109.340 1.50 +3W4 C23 C27 H272 109.340 1.50 +3W4 S1 C27 H271 108.129 3.00 +3W4 S1 C27 H272 108.129 3.00 +3W4 H271 C27 H272 108.890 2.02 loop_ _chem_comp_tor.comp_id @@ -310,41 +381,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3W4 const_21 C6 C1 C2 C3 0.000 10.0 2 -3W4 const_42 C2 C1 C6 C7 180.000 10.0 2 -3W4 sp3_sp3_16 C12 C11 N1 C10 60.000 10.0 3 -3W4 sp3_sp3_40 C14 C15 N1 C10 60.000 10.0 3 -3W4 sp3_sp3_22 N1 C11 C12 C13 -60.000 10.0 3 -3W4 sp3_sp3_31 C11 C12 C13 C9 60.000 10.0 3 -3W4 sp3_sp3_55 C9 C13 C14 C15 60.000 10.0 3 -3W4 sp3_sp3_46 C13 C14 C15 N1 -60.000 10.0 3 -3W4 sp2_sp2_3 C17 C16 O2 C3 180.000 5.0 2 -3W4 const_sp2_sp2_3 O2 C16 C17 C18 180.000 5.0 2 -3W4 const_47 O2 C16 C21 C20 180.000 10.0 2 -3W4 const_sp2_sp2_5 C16 C17 C18 C19 0.000 5.0 2 -3W4 const_26 C1 C2 C3 O2 180.000 10.0 2 -3W4 const_10 C17 C18 C19 C22 180.000 10.0 2 -3W4 const_15 C22 C19 C20 C21 180.000 10.0 2 -3W4 sp2_sp2_6 C18 C19 C22 O3 0.000 5.0 2 -3W4 const_17 C19 C20 C21 C16 0.000 10.0 2 -3W4 sp2_sp2_11 O3 C22 N2 C23 0.000 5.0 2 -3W4 sp2_sp3_1 C22 N2 C23 C24 0.000 10.0 6 -3W4 sp3_sp3_67 N2 C23 C24 C25 -60.000 10.0 3 -3W4 sp3_sp3_124 N2 C23 C27 S1 60.000 10.0 3 -3W4 sp3_sp3_73 C23 C24 C25 C26 -60.000 10.0 3 -3W4 sp3_sp3_82 C24 C25 C26 S1 60.000 10.0 3 -3W4 sp2_sp2_1 C2 C3 O2 C16 180.000 5.0 2 -3W4 const_31 O2 C3 C4 C5 180.000 10.0 2 -3W4 sp3_sp3_92 C25 C26 S1 O4 60.000 10.0 3 -3W4 sp3_sp3_102 C23 C27 S1 O4 -60.000 10.0 3 -3W4 const_33 C3 C4 C5 C6 0.000 10.0 2 -3W4 const_38 C4 C5 C6 C7 180.000 10.0 2 -3W4 other_tor_1 C8 C7 C6 C1 90.000 10.0 1 -3W4 other_tor_3 C6 C7 C8 C9 180.000 10.0 1 -3W4 sp3_sp3_110 C12 C13 C9 C8 -60.000 10.0 3 -3W4 sp3_sp3_118 C8 C9 O1 HA 180.000 10.0 3 -3W4 sp3_sp3_2 N1 C10 C9 C8 180.000 10.0 3 -3W4 sp3_sp3_10 C9 C10 N1 C11 -60.000 10.0 3 +3W4 const_0 C6 C1 C2 C3 0.000 0.0 1 +3W4 const_1 C2 C1 C6 C7 180.000 0.0 1 +3W4 sp3_sp3_1 C12 C11 N1 C10 60.000 10.0 3 +3W4 sp3_sp3_2 C14 C15 N1 C10 60.000 10.0 3 +3W4 sp3_sp3_3 N1 C11 C12 C13 -60.000 10.0 3 +3W4 sp3_sp3_4 C11 C12 C13 C9 60.000 10.0 3 +3W4 sp3_sp3_5 C9 C13 C14 C15 60.000 10.0 3 +3W4 sp3_sp3_6 C13 C14 C15 N1 -60.000 10.0 3 +3W4 sp2_sp2_1 C17 C16 O2 C3 180.000 5.0 2 +3W4 const_2 O2 C16 C17 C18 180.000 0.0 1 +3W4 const_3 O2 C16 C21 C20 180.000 0.0 1 +3W4 const_4 C16 C17 C18 C19 0.000 0.0 1 +3W4 const_5 C1 C2 C3 O2 180.000 0.0 1 +3W4 const_6 C17 C18 C19 C22 180.000 0.0 1 +3W4 const_7 C22 C19 C20 C21 180.000 0.0 1 +3W4 sp2_sp2_2 C18 C19 C22 O3 0.000 5.0 2 +3W4 const_8 C19 C20 C21 C16 0.000 0.0 1 +3W4 sp2_sp2_3 O3 C22 N2 C23 0.000 5.0 2 +3W4 sp2_sp3_1 C22 N2 C23 C24 0.000 20.0 6 +3W4 sp3_sp3_7 N2 C23 C24 C25 -60.000 10.0 3 +3W4 sp3_sp3_8 N2 C23 C27 S1 60.000 10.0 3 +3W4 sp3_sp3_9 C23 C24 C25 C26 -60.000 10.0 3 +3W4 sp3_sp3_10 C24 C25 C26 S1 60.000 10.0 3 +3W4 sp2_sp2_4 C2 C3 O2 C16 180.000 5.0 2 +3W4 const_9 O2 C3 C4 C5 180.000 0.0 1 +3W4 sp3_sp3_11 C25 C26 S1 O4 60.000 10.0 3 +3W4 sp3_sp3_12 C23 C27 S1 O4 -60.000 10.0 3 +3W4 const_10 C3 C4 C5 C6 0.000 0.0 1 +3W4 const_11 C4 C5 C6 C7 180.000 0.0 1 +3W4 sp3_sp3_13 C12 C13 C9 C8 -60.000 10.0 3 +3W4 sp3_sp3_14 C8 C9 O1 HA 180.000 10.0 3 +3W4 sp3_sp3_15 N1 C10 C9 C8 180.000 10.0 3 +3W4 sp3_sp3_16 C9 C10 N1 C11 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -354,29 +423,29 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -3W4 chir_1 C9 O1 C10 C8 positive -3W4 chir_2 N1 C10 C11 C15 both -3W4 chir_3 C13 C9 C12 C14 both -3W4 chir_4 C23 N2 C27 C24 negative -3W4 chir_5 S1 O4 O5 C27 both +3W4 chir_1 C9 O1 C10 C8 positive +3W4 chir_2 C23 N2 C27 C24 negative +3W4 chir_3 N1 C10 C11 C15 both +3W4 chir_4 C13 C9 C12 C14 both +3W4 chir_5 S1 O4 O5 C27 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3W4 plan-1 C1 0.020 -3W4 plan-1 C2 0.020 -3W4 plan-1 C3 0.020 -3W4 plan-1 C4 0.020 -3W4 plan-1 C5 0.020 -3W4 plan-1 C6 0.020 -3W4 plan-1 C7 0.020 -3W4 plan-1 H1 0.020 -3W4 plan-1 H2 0.020 -3W4 plan-1 H4 0.020 -3W4 plan-1 H5 0.020 -3W4 plan-1 O2 0.020 +3W4 plan-1 C1 0.020 +3W4 plan-1 C2 0.020 +3W4 plan-1 C3 0.020 +3W4 plan-1 C4 0.020 +3W4 plan-1 C5 0.020 +3W4 plan-1 C6 0.020 +3W4 plan-1 C7 0.020 +3W4 plan-1 H1 0.020 +3W4 plan-1 H2 0.020 +3W4 plan-1 H4 0.020 +3W4 plan-1 H5 0.020 +3W4 plan-1 O2 0.020 3W4 plan-2 C16 0.020 3W4 plan-2 C17 0.020 3W4 plan-2 C18 0.020 @@ -388,15 +457,57 @@ _chem_comp_plane_atom.dist_esd 3W4 plan-2 H18 0.020 3W4 plan-2 H20 0.020 3W4 plan-2 H21 0.020 -3W4 plan-2 O2 0.020 +3W4 plan-2 O2 0.020 3W4 plan-3 C19 0.020 3W4 plan-3 C22 0.020 -3W4 plan-3 N2 0.020 -3W4 plan-3 O3 0.020 +3W4 plan-3 N2 0.020 +3W4 plan-3 O3 0.020 3W4 plan-4 C22 0.020 3W4 plan-4 C23 0.020 -3W4 plan-4 HB 0.020 -3W4 plan-4 N2 0.020 +3W4 plan-4 HB 0.020 +3W4 plan-4 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3W4 ring-1 C1 YES +3W4 ring-1 C2 YES +3W4 ring-1 C3 YES +3W4 ring-1 C4 YES +3W4 ring-1 C5 YES +3W4 ring-1 C6 YES +3W4 ring-2 N1 NO +3W4 ring-2 C11 NO +3W4 ring-2 C12 NO +3W4 ring-2 C13 NO +3W4 ring-2 C14 NO +3W4 ring-2 C15 NO +3W4 ring-3 C9 NO +3W4 ring-3 C10 NO +3W4 ring-3 N1 NO +3W4 ring-3 C11 NO +3W4 ring-3 C12 NO +3W4 ring-3 C13 NO +3W4 ring-4 C9 NO +3W4 ring-4 C10 NO +3W4 ring-4 N1 NO +3W4 ring-4 C13 NO +3W4 ring-4 C14 NO +3W4 ring-4 C15 NO +3W4 ring-5 C16 YES +3W4 ring-5 C17 YES +3W4 ring-5 C18 YES +3W4 ring-5 C19 YES +3W4 ring-5 C20 YES +3W4 ring-5 C21 YES +3W4 ring-6 C23 NO +3W4 ring-6 C24 NO +3W4 ring-6 C25 NO +3W4 ring-6 C26 NO +3W4 ring-6 S1 NO +3W4 ring-6 C27 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -404,20 +515,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3W4 SMILES ACDLabs 12.01 O=S5(=O)CCCC(NC(=O)c4ccc(Oc3ccc(C#CC2(O)C1CCN(CC1)C2)cc3)cc4)C5 -3W4 InChI InChI 1.03 InChI=1S/C27H30N2O5S/c30-26(28-23-2-1-17-35(32,33)18-23)21-5-9-25(10-6-21)34-24-7-3-20(4-8-24)11-14-27(31)19-29-15-12-22(27)13-16-29/h3-10,22-23,31H,1-2,12-13,15-19H2,(H,28,30)/t23-,27+/m1/s1 -3W4 InChIKey InChI 1.03 IOEYWFCDGXVEFG-KCWPFWIISA-N -3W4 SMILES_CANONICAL CACTVS 3.385 O[C@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)N[C@@H]5CCC[S](=O)(=O)C5)cc3 -3W4 SMILES CACTVS 3.385 O[C]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)N[CH]5CCC[S](=O)(=O)C5)cc3 -3W4 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cc(ccc1C#C[C@@]2(CN3CCC2CC3)O)Oc4ccc(cc4)C(=O)N[C@@H]5CCCS(=O)(=O)C5 -3W4 SMILES "OpenEye OEToolkits" 1.9.2 c1cc(ccc1C#CC2(CN3CCC2CC3)O)Oc4ccc(cc4)C(=O)NC5CCCS(=O)(=O)C5 +3W4 SMILES ACDLabs 12.01 "O=S5(=O)CCCC(NC(=O)c4ccc(Oc3ccc(C#CC2(O)C1CCN(CC1)C2)cc3)cc4)C5" +3W4 InChI InChI 1.03 "InChI=1S/C27H30N2O5S/c30-26(28-23-2-1-17-35(32,33)18-23)21-5-9-25(10-6-21)34-24-7-3-20(4-8-24)11-14-27(31)19-29-15-12-22(27)13-16-29/h3-10,22-23,31H,1-2,12-13,15-19H2,(H,28,30)/t23-,27+/m1/s1" +3W4 InChIKey InChI 1.03 IOEYWFCDGXVEFG-KCWPFWIISA-N +3W4 SMILES_CANONICAL CACTVS 3.385 "O[C@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)N[C@@H]5CCC[S](=O)(=O)C5)cc3" +3W4 SMILES CACTVS 3.385 "O[C]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)N[CH]5CCC[S](=O)(=O)C5)cc3" +3W4 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C#C[C@@]2(CN3CCC2CC3)O)Oc4ccc(cc4)C(=O)N[C@@H]5CCCS(=O)(=O)C5" +3W4 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C#CC2(CN3CCC2CC3)O)Oc4ccc(cc4)C(=O)NC5CCCS(=O)(=O)C5" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3W4 acedrg 243 "dictionary generator" -3W4 acedrg_database 11 "data source" -3W4 rdkit 2017.03.2 "Chemoinformatics tool" -3W4 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3W4 acedrg 326 "dictionary generator" +3W4 acedrg_database 12 "data source" +3W4 rdkit 2023.03.3 "Chemoinformatics tool" +3W4 servalcat 0.4.120 'optimization tool' diff --git a/3/3W5.cif b/3/3W5.cif index 54592fdd1..9fe4545ac 100644 --- a/3/3W5.cif +++ b/3/3W5.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,163 +7,235 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3W5 3W5 N-[(3S)-1,1-dioxidotetrahydro-2H-thiopyran-3-yl]-4-(4-{[(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phenoxy)benzamide NON-POLYMER 65 35 . -# +3W5 3W5 "N-[(3S)-1,1-dioxidotetrahydro-2H-thiopyran-3-yl]-4-(4-{[(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phenoxy)benzamide" NON-POLYMER 65 35 . + data_comp_3W5 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3W5 C1 C CR16 0 24.341 14.255 12.541 -3W5 C2 C CR16 0 24.848 13.793 13.742 -3W5 C3 C CR6 0 24.321 12.644 14.302 -3W5 C4 C CR16 0 23.312 11.946 13.667 -3W5 C5 C CR16 0 22.813 12.414 12.465 -3W5 C6 C CR6 0 23.317 13.576 11.879 -3W5 C7 C CSP 0 22.796 14.060 10.627 -3W5 C8 C CSP 0 22.313 14.476 9.616 -3W5 C9 C CT 0 21.784 15.022 8.343 -3W5 C10 C CH2 0 20.440 15.746 8.586 -3W5 N1 N NT 0 19.354 15.163 7.765 -3W5 C11 C CH2 0 19.723 15.242 6.328 -3W5 C12 C CH2 0 21.001 14.431 6.022 -3W5 C13 C CH1 0 21.531 13.864 7.348 -3W5 C14 C CH2 0 20.449 12.915 7.890 -3W5 C15 C CH2 0 19.169 13.741 8.146 -3W5 O1 O OH1 0 22.782 15.902 7.867 -3W5 O2 O O2 0 24.778 12.104 15.502 -3W5 C16 C CR6 0 25.151 12.851 16.617 -3W5 C21 C CR16 0 26.255 12.393 17.308 -3W5 C20 C CR16 0 26.685 13.073 18.435 -3W5 C19 C CR6 0 26.021 14.213 18.883 -3W5 C18 C CR16 0 24.898 14.644 18.176 -3W5 C17 C CR16 0 24.461 13.971 17.047 -3W5 C22 C C 0 26.508 14.913 20.115 -3W5 O3 O O 0 26.872 14.250 21.087 -3W5 N2 N NH1 0 26.493 16.277 20.109 -3W5 C23 C CH1 0 26.792 17.127 21.264 -3W5 C24 C CH2 0 25.850 16.847 22.431 -3W5 C25 C CH2 0 25.966 17.929 23.502 -3W5 C26 C CH2 0 27.340 17.922 24.153 -3W5 S1 S S3 0 28.641 18.187 22.965 -3W5 O5 O O 0 28.517 19.510 22.432 -3W5 O4 O O 0 29.892 17.832 23.563 -3W5 C27 C CH2 0 28.254 17.008 21.687 -3W5 H1 H H 0 24.697 15.041 12.164 -3W5 H2 H H 0 25.539 14.264 14.176 -3W5 H4 H H 0 22.962 11.160 14.051 -3W5 H5 H H 0 22.121 11.939 12.037 -3W5 H101 H H 0 20.201 15.673 9.536 -3W5 H102 H H 0 20.536 16.699 8.368 -3W5 H111 H H 0 18.985 14.898 5.784 -3W5 H112 H H 0 19.868 16.177 6.080 -3W5 H121 H H 0 21.678 15.005 5.603 -3W5 H122 H H 0 20.793 13.695 5.405 -3W5 H13 H H 0 22.378 13.371 7.198 -3W5 H141 H H 0 20.750 12.486 8.720 -3W5 H142 H H 0 20.266 12.211 7.229 -3W5 H151 H H 0 18.430 13.358 7.630 -3W5 H152 H H 0 18.934 13.685 9.094 -3W5 HA H H 0 22.463 16.420 7.277 -3W5 H21 H H 0 26.716 11.627 17.013 -3W5 H20 H H 0 27.441 12.759 18.900 -3W5 H18 H H 0 24.432 15.410 18.463 -3W5 H17 H H 0 23.707 14.278 16.576 -3W5 HB H H 0 26.310 16.689 19.365 -3W5 H23 H H 0 26.644 18.067 20.989 -3W5 H241 H H 0 24.926 16.810 22.103 -3W5 H242 H H 0 26.067 15.977 22.829 -3W5 H251 H H 0 25.287 17.783 24.189 -3W5 H252 H H 0 25.808 18.805 23.100 -3W5 H261 H H 0 27.479 17.068 24.591 -3W5 H262 H H 0 27.376 18.619 24.827 -3W5 H271 H H 0 28.820 17.167 20.925 -3W5 H272 H H 0 28.422 16.120 22.016 +3W5 C1 C1 C CR16 0 -2.599 0.641 0.407 +3W5 C2 C2 C CR16 0 -1.279 0.333 0.653 +3W5 C3 C3 C CR6 0 -0.945 -0.927 1.114 +3W5 C4 C4 C CR16 0 -1.922 -1.887 1.290 +3W5 C5 C5 C CR16 0 -3.243 -1.571 1.036 +3W5 C6 C6 C CR6 0 -3.603 -0.301 0.594 +3W5 C7 C7 C CSP 0 -4.969 0.049 0.313 +3W5 C8 C8 C CSP 0 -6.062 0.416 0.010 +3W5 C9 C9 C CT 0 -7.390 0.919 -0.415 +3W5 C10 C10 C CH2 0 -8.323 1.191 0.819 +3W5 N1 N1 N N30 0 -9.587 0.376 0.690 +3W5 C11 C11 C CH2 0 -10.332 0.757 -0.585 +3W5 C12 C12 C CH2 0 -9.457 0.445 -1.841 +3W5 C13 C13 C CH1 0 -8.109 -0.125 -1.348 +3W5 C14 C14 C CH2 0 -8.380 -1.445 -0.589 +3W5 C15 C15 C CH2 0 -9.249 -1.111 0.663 +3W5 O1 O1 O OH1 0 -7.024 2.122 -1.081 +3W5 O2 O2 O O 0 0.375 -1.341 1.373 +3W5 C16 C16 C CR6 0 1.626 -0.900 0.903 +3W5 C21 C21 C CR16 0 2.710 -1.170 1.715 +3W5 C20 C20 C CR16 0 3.971 -0.751 1.334 +3W5 C19 C19 C CR6 0 4.184 -0.067 0.136 +3W5 C18 C18 C CR16 0 3.064 0.216 -0.643 +3W5 C17 C17 C CR16 0 1.802 -0.195 -0.272 +3W5 C22 C22 C C 0 5.515 0.457 -0.369 +3W5 O3 O3 O O 0 5.547 1.251 -1.319 +3W5 N2 N2 N NH1 0 6.666 0.023 0.234 +3W5 C23 C23 C CH1 0 8.001 0.556 -0.066 +3W5 C24 C24 C CH2 0 8.914 0.540 1.167 +3W5 C25 C25 C CH2 0 10.279 1.211 0.912 +3W5 C26 C26 C CH2 0 11.092 0.537 -0.201 +3W5 S1 S1 S S3 0 10.206 0.491 -1.731 +3W5 O5 O5 O O 0 10.006 1.843 -2.195 +3W5 O4 O4 O O 0 10.871 -0.427 -2.625 +3W5 C27 C27 C CH2 0 8.629 -0.205 -1.248 +3W5 H1 H1 H H 0 -2.821 1.506 0.107 +3W5 H2 H2 H H 0 -0.616 0.989 0.533 +3W5 H4 H4 H H 0 -1.691 -2.751 1.591 +3W5 H5 H5 H H 0 -3.907 -2.226 1.166 +3W5 H101 H101 H H 0 -8.546 2.149 0.854 +3W5 H102 H102 H H 0 -7.859 0.957 1.655 +3W5 H111 H111 H H 0 -10.554 1.720 -0.569 +3W5 H112 H112 H H 0 -11.179 0.250 -0.641 +3W5 H121 H121 H H 0 -9.305 1.264 -2.355 +3W5 H122 H122 H H 0 -9.911 -0.203 -2.419 +3W5 H13 H13 H H 0 -7.516 -0.301 -2.124 +3W5 H141 H141 H H 0 -7.537 -1.858 -0.314 +3W5 H142 H142 H H 0 -8.854 -2.078 -1.169 +3W5 H151 H151 H H 0 -10.082 -1.642 0.637 +3W5 H152 H152 H H 0 -8.756 -1.358 1.483 +3W5 HA HA H H 0 -7.674 2.629 -1.285 +3W5 H21 H21 H H 0 2.592 -1.640 2.521 +3W5 H20 H20 H H 0 4.700 -0.950 1.895 +3W5 H18 H18 H H 0 3.164 0.679 -1.456 +3W5 H17 H17 H H 0 1.071 -0.011 -0.830 +3W5 HB HB H H 0 6.638 -0.640 0.791 +3W5 H23 H23 H H 0 7.900 1.502 -0.344 +3W5 H241 H241 H H 0 9.059 -0.389 1.450 +3W5 H242 H242 H H 0 8.463 1.007 1.902 +3W5 H251 H251 H H 0 10.802 1.194 1.736 +3W5 H252 H252 H H 0 10.140 2.150 0.676 +3W5 H261 H261 H H 0 11.306 -0.369 0.057 +3W5 H262 H262 H H 0 11.912 1.028 -0.342 +3W5 H271 H271 H H 0 8.026 -0.160 -2.021 +3W5 H272 H272 H H 0 8.762 -1.146 -1.002 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3W5 C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +3W5 C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +3W5 C3 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,2|H<1>} +3W5 C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +3W5 C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +3W5 C6 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +3W5 C7 C(C[6a]C[6a]2)(CC[6,6]) +3W5 C8 C(C[6,6]C[3x6]C[6,6]O)(CC[6a]) +3W5 C9 C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CC)(OH){2|C<4>,4|H<1>} +3W5 C10 C[6,6](C[6,6]C[3x6]CO)(N[3x6]C[6,6]2)(H)2{2|C<4>,5|H<1>} +3W5 N1 N[3x6](C[6,6]C[6,6]HH)3{1|C<2>,1|C<4>,1|O<2>,4|H<1>} +3W5 C11 C[6,6](C[6,6]C[3x6]HH)(N[3x6]C[6,6]2)(H)2{2|C<4>,5|H<1>} +3W5 C12 C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(H)2{1|C<2>,1|O<2>,2|C<4>,2|H<1>} +3W5 C13 C[3x6](C[6,6]C[6,6]CO)(C[6,6]C[6,6]HH)2(H){1|N<3>,6|H<1>} +3W5 C14 C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(H)2{1|C<2>,1|O<2>,2|C<4>,2|H<1>} +3W5 C15 C[6,6](C[6,6]C[3x6]HH)(N[3x6]C[6,6]2)(H)2{2|C<4>,5|H<1>} +3W5 O1 O(C[6,6]C[3x6]C[6,6]C)(H) +3W5 O2 O(C[6a]C[6a]2)2 +3W5 C16 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,2|H<1>} +3W5 C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +3W5 C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +3W5 C19 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +3W5 C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +3W5 C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +3W5 C22 C(C[6a]C[6a]2)(NC[6]H)(O) +3W5 O3 O(CC[6a]N) +3W5 N2 N(C[6]C[6]2H)(CC[6a]O)(H) +3W5 C23 C[6](C[6]C[6]HH)(C[6]S[6]HH)(NCH)(H){1|C<4>,2|H<1>,2|O<1>} +3W5 C24 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|S<4>,4|H<1>} +3W5 C25 C[6](C[6]C[6]HH)(C[6]S[6]HH)(H)2{1|C<4>,1|H<1>,1|N<3>,2|O<1>} +3W5 C26 C[6](C[6]C[6]HH)(S[6]C[6]OO)(H)2{1|C<4>,4|H<1>} +3W5 S1 S[6](C[6]C[6]HH)2(O)2{1|C<4>,1|N<3>,3|H<1>} +3W5 O5 O(S[6]C[6]2O) +3W5 O4 O(S[6]C[6]2O) +3W5 C27 C[6](C[6]C[6]HN)(S[6]C[6]OO)(H)2{1|C<4>,4|H<1>} +3W5 H1 H(C[6a]C[6a]2) +3W5 H2 H(C[6a]C[6a]2) +3W5 H4 H(C[6a]C[6a]2) +3W5 H5 H(C[6a]C[6a]2) +3W5 H101 H(C[6,6]C[6,6]N[3x6]H) +3W5 H102 H(C[6,6]C[6,6]N[3x6]H) +3W5 H111 H(C[6,6]C[6,6]N[3x6]H) +3W5 H112 H(C[6,6]C[6,6]N[3x6]H) +3W5 H121 H(C[6,6]C[3x6]C[6,6]H) +3W5 H122 H(C[6,6]C[3x6]C[6,6]H) +3W5 H13 H(C[3x6]C[6,6]3) +3W5 H141 H(C[6,6]C[3x6]C[6,6]H) +3W5 H142 H(C[6,6]C[3x6]C[6,6]H) +3W5 H151 H(C[6,6]C[6,6]N[3x6]H) +3W5 H152 H(C[6,6]C[6,6]N[3x6]H) +3W5 HA H(OC[6,6]) +3W5 H21 H(C[6a]C[6a]2) +3W5 H20 H(C[6a]C[6a]2) +3W5 H18 H(C[6a]C[6a]2) +3W5 H17 H(C[6a]C[6a]2) +3W5 HB H(NC[6]C) +3W5 H23 H(C[6]C[6]2N) +3W5 H241 H(C[6]C[6]2H) +3W5 H242 H(C[6]C[6]2H) +3W5 H251 H(C[6]C[6]2H) +3W5 H252 H(C[6]C[6]2H) +3W5 H261 H(C[6]C[6]S[6]H) +3W5 H262 H(C[6]C[6]S[6]H) +3W5 H271 H(C[6]C[6]S[6]H) +3W5 H272 H(C[6]C[6]S[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3W5 C1 C2 DOUBLE y 1.379 0.0100 1.379 0.0100 -3W5 C1 C6 SINGLE y 1.393 0.0100 1.393 0.0100 -3W5 C2 C3 SINGLE y 1.377 0.0100 1.377 0.0100 -3W5 C3 C4 DOUBLE y 1.377 0.0100 1.377 0.0100 -3W5 C3 O2 SINGLE n 1.390 0.0100 1.390 0.0100 -3W5 C4 C5 SINGLE y 1.379 0.0100 1.379 0.0100 -3W5 C5 C6 DOUBLE y 1.393 0.0100 1.393 0.0100 -3W5 C6 C7 SINGLE n 1.440 0.0135 1.440 0.0135 -3W5 C7 C8 TRIPLE n 1.195 0.0100 1.195 0.0100 -3W5 C8 C9 SINGLE n 1.481 0.0100 1.481 0.0100 -3W5 C9 C10 SINGLE n 1.523 0.0171 1.523 0.0171 -3W5 C9 C13 SINGLE n 1.533 0.0142 1.533 0.0142 -3W5 C9 O1 SINGLE n 1.404 0.0161 1.404 0.0161 -3W5 C10 N1 SINGLE n 1.468 0.0152 1.468 0.0152 -3W5 N1 C11 SINGLE n 1.475 0.0138 1.475 0.0138 -3W5 N1 C15 SINGLE n 1.475 0.0138 1.475 0.0138 -3W5 C11 C12 SINGLE n 1.540 0.0100 1.540 0.0100 -3W5 C12 C13 SINGLE n 1.532 0.0107 1.532 0.0107 -3W5 C13 C14 SINGLE n 1.532 0.0107 1.532 0.0107 -3W5 C14 C15 SINGLE n 1.540 0.0100 1.540 0.0100 -3W5 O2 C16 SINGLE n 1.390 0.0100 1.390 0.0100 -3W5 C16 C17 SINGLE y 1.376 0.0112 1.376 0.0112 -3W5 C16 C21 DOUBLE y 1.376 0.0112 1.376 0.0112 -3W5 C18 C17 DOUBLE y 1.381 0.0100 1.381 0.0100 -3W5 C19 C18 SINGLE y 1.391 0.0100 1.391 0.0100 -3W5 C20 C19 DOUBLE y 1.391 0.0100 1.391 0.0100 -3W5 C19 C22 SINGLE n 1.495 0.0106 1.495 0.0106 -3W5 C21 C20 SINGLE y 1.381 0.0100 1.381 0.0100 -3W5 C22 O3 DOUBLE n 1.230 0.0114 1.230 0.0114 -3W5 C22 N2 SINGLE n 1.342 0.0182 1.342 0.0182 -3W5 N2 C23 SINGLE n 1.460 0.0100 1.460 0.0100 -3W5 C23 C24 SINGLE n 1.523 0.0100 1.523 0.0100 -3W5 C23 C27 SINGLE n 1.524 0.0100 1.524 0.0100 -3W5 C24 C25 SINGLE n 1.526 0.0100 1.526 0.0100 -3W5 C25 C26 SINGLE n 1.519 0.0133 1.519 0.0133 -3W5 C26 S1 SINGLE n 1.780 0.0200 1.780 0.0200 -3W5 S1 O4 DOUBLE n 1.432 0.0143 1.432 0.0143 -3W5 S1 O5 DOUBLE n 1.432 0.0143 1.432 0.0143 -3W5 S1 C27 SINGLE n 1.780 0.0200 1.780 0.0200 -3W5 C1 H1 SINGLE n 1.082 0.0130 0.942 0.0184 -3W5 C2 H2 SINGLE n 1.082 0.0130 0.942 0.0129 -3W5 C4 H4 SINGLE n 1.082 0.0130 0.942 0.0129 -3W5 C5 H5 SINGLE n 1.082 0.0130 0.942 0.0184 -3W5 C10 H101 SINGLE n 1.089 0.0100 0.982 0.0140 -3W5 C10 H102 SINGLE n 1.089 0.0100 0.982 0.0140 -3W5 C11 H111 SINGLE n 1.089 0.0100 0.979 0.0102 -3W5 C11 H112 SINGLE n 1.089 0.0100 0.979 0.0102 -3W5 C12 H121 SINGLE n 1.089 0.0100 0.983 0.0199 -3W5 C12 H122 SINGLE n 1.089 0.0100 0.983 0.0199 -3W5 C13 H13 SINGLE n 1.089 0.0100 0.991 0.0165 -3W5 C14 H141 SINGLE n 1.089 0.0100 0.983 0.0199 -3W5 C14 H142 SINGLE n 1.089 0.0100 0.983 0.0199 -3W5 C15 H151 SINGLE n 1.089 0.0100 0.979 0.0102 -3W5 C15 H152 SINGLE n 1.089 0.0100 0.979 0.0102 -3W5 O1 HA SINGLE n 0.970 0.0120 0.848 0.0200 -3W5 C21 H21 SINGLE n 1.082 0.0130 0.941 0.0179 -3W5 C20 H20 SINGLE n 1.082 0.0130 0.941 0.0168 -3W5 C18 H18 SINGLE n 1.082 0.0130 0.941 0.0168 -3W5 C17 H17 SINGLE n 1.082 0.0130 0.941 0.0179 -3W5 N2 HB SINGLE n 1.016 0.0100 0.869 0.0200 -3W5 C23 H23 SINGLE n 1.089 0.0100 0.990 0.0147 -3W5 C24 H241 SINGLE n 1.089 0.0100 0.981 0.0129 -3W5 C24 H242 SINGLE n 1.089 0.0100 0.981 0.0129 -3W5 C25 H251 SINGLE n 1.089 0.0100 0.977 0.0102 -3W5 C25 H252 SINGLE n 1.089 0.0100 0.977 0.0102 -3W5 C26 H261 SINGLE n 1.089 0.0100 0.970 0.0100 -3W5 C26 H262 SINGLE n 1.089 0.0100 0.970 0.0100 -3W5 C27 H271 SINGLE n 1.089 0.0100 0.963 0.0173 -3W5 C27 H272 SINGLE n 1.089 0.0100 0.963 0.0173 +3W5 C1 C2 DOUBLE y 1.380 0.0100 1.380 0.0100 +3W5 C1 C6 SINGLE y 1.393 0.0100 1.393 0.0100 +3W5 C2 C3 SINGLE y 1.379 0.0100 1.379 0.0100 +3W5 C3 C4 DOUBLE y 1.379 0.0100 1.379 0.0100 +3W5 C3 O2 SINGLE n 1.393 0.0141 1.393 0.0141 +3W5 C4 C5 SINGLE y 1.380 0.0100 1.380 0.0100 +3W5 C5 C6 DOUBLE y 1.393 0.0100 1.393 0.0100 +3W5 C6 C7 SINGLE n 1.439 0.0105 1.439 0.0105 +3W5 C7 C8 TRIPLE n 1.195 0.0153 1.195 0.0153 +3W5 C8 C9 SINGLE n 1.481 0.0100 1.481 0.0100 +3W5 C9 C10 SINGLE n 1.533 0.0200 1.533 0.0200 +3W5 C9 C13 SINGLE n 1.536 0.0157 1.536 0.0157 +3W5 C9 O1 SINGLE n 1.409 0.0192 1.409 0.0192 +3W5 C10 N1 SINGLE n 1.469 0.0199 1.469 0.0199 +3W5 N1 C11 SINGLE n 1.483 0.0198 1.483 0.0198 +3W5 N1 C15 SINGLE n 1.483 0.0198 1.483 0.0198 +3W5 C11 C12 SINGLE n 1.537 0.0171 1.537 0.0171 +3W5 C12 C13 SINGLE n 1.529 0.0117 1.529 0.0117 +3W5 C13 C14 SINGLE n 1.529 0.0117 1.529 0.0117 +3W5 C14 C15 SINGLE n 1.537 0.0171 1.537 0.0171 +3W5 O2 C16 SINGLE n 1.393 0.0141 1.393 0.0141 +3W5 C16 C17 SINGLE y 1.380 0.0100 1.380 0.0100 +3W5 C16 C21 DOUBLE y 1.380 0.0100 1.380 0.0100 +3W5 C18 C17 DOUBLE y 1.381 0.0100 1.381 0.0100 +3W5 C19 C18 SINGLE y 1.391 0.0100 1.391 0.0100 +3W5 C20 C19 DOUBLE y 1.391 0.0100 1.391 0.0100 +3W5 C19 C22 SINGLE n 1.506 0.0100 1.506 0.0100 +3W5 C21 C20 SINGLE y 1.381 0.0100 1.381 0.0100 +3W5 C22 O3 DOUBLE n 1.230 0.0143 1.230 0.0143 +3W5 C22 N2 SINGLE n 1.343 0.0168 1.343 0.0168 +3W5 N2 C23 SINGLE n 1.461 0.0100 1.461 0.0100 +3W5 C23 C24 SINGLE n 1.525 0.0100 1.525 0.0100 +3W5 C23 C27 SINGLE n 1.527 0.0152 1.527 0.0152 +3W5 C24 C25 SINGLE n 1.525 0.0152 1.525 0.0152 +3W5 C25 C26 SINGLE n 1.516 0.0190 1.516 0.0190 +3W5 C26 S1 SINGLE n 1.766 0.0100 1.766 0.0100 +3W5 S1 O4 DOUBLE n 1.444 0.0100 1.444 0.0100 +3W5 S1 O5 DOUBLE n 1.444 0.0100 1.444 0.0100 +3W5 S1 C27 SINGLE n 1.779 0.0200 1.779 0.0200 +3W5 C1 H1 SINGLE n 1.085 0.0150 0.942 0.0182 +3W5 C2 H2 SINGLE n 1.085 0.0150 0.943 0.0166 +3W5 C4 H4 SINGLE n 1.085 0.0150 0.943 0.0166 +3W5 C5 H5 SINGLE n 1.085 0.0150 0.942 0.0182 +3W5 C10 H101 SINGLE n 1.092 0.0100 0.982 0.0177 +3W5 C10 H102 SINGLE n 1.092 0.0100 0.982 0.0177 +3W5 C11 H111 SINGLE n 1.092 0.0100 0.988 0.0100 +3W5 C11 H112 SINGLE n 1.092 0.0100 0.988 0.0100 +3W5 C12 H121 SINGLE n 1.092 0.0100 0.979 0.0186 +3W5 C12 H122 SINGLE n 1.092 0.0100 0.979 0.0186 +3W5 C13 H13 SINGLE n 1.092 0.0100 0.992 0.0178 +3W5 C14 H141 SINGLE n 1.092 0.0100 0.979 0.0186 +3W5 C14 H142 SINGLE n 1.092 0.0100 0.979 0.0186 +3W5 C15 H151 SINGLE n 1.092 0.0100 0.988 0.0100 +3W5 C15 H152 SINGLE n 1.092 0.0100 0.988 0.0100 +3W5 O1 HA SINGLE n 0.972 0.0180 0.846 0.0200 +3W5 C21 H21 SINGLE n 1.085 0.0150 0.941 0.0175 +3W5 C20 H20 SINGLE n 1.085 0.0150 0.942 0.0169 +3W5 C18 H18 SINGLE n 1.085 0.0150 0.942 0.0169 +3W5 C17 H17 SINGLE n 1.085 0.0150 0.941 0.0175 +3W5 N2 HB SINGLE n 1.013 0.0120 0.869 0.0200 +3W5 C23 H23 SINGLE n 1.092 0.0100 0.990 0.0143 +3W5 C24 H241 SINGLE n 1.092 0.0100 0.981 0.0138 +3W5 C24 H242 SINGLE n 1.092 0.0100 0.981 0.0138 +3W5 C25 H251 SINGLE n 1.092 0.0100 0.977 0.0102 +3W5 C25 H252 SINGLE n 1.092 0.0100 0.977 0.0102 +3W5 C26 H261 SINGLE n 1.092 0.0100 0.966 0.0124 +3W5 C26 H262 SINGLE n 1.092 0.0100 0.966 0.0124 +3W5 C27 H271 SINGLE n 1.092 0.0100 0.981 0.0162 +3W5 C27 H272 SINGLE n 1.092 0.0100 0.981 0.0162 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -172,133 +243,134 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3W5 C2 C1 C6 121.203 1.50 -3W5 C2 C1 H1 119.219 1.50 -3W5 C6 C1 H1 119.579 1.50 -3W5 C1 C2 C3 119.120 1.50 -3W5 C1 C2 H2 120.352 1.50 -3W5 C3 C2 H2 120.528 1.50 -3W5 C2 C3 C4 120.967 1.50 -3W5 C2 C3 O2 119.517 3.00 -3W5 C4 C3 O2 119.517 3.00 -3W5 C3 C4 C5 119.120 1.50 -3W5 C3 C4 H4 120.528 1.50 -3W5 C5 C4 H4 120.352 1.50 -3W5 C4 C5 C6 121.203 1.50 -3W5 C4 C5 H5 119.219 1.50 -3W5 C6 C5 H5 119.579 1.50 -3W5 C1 C6 C5 118.388 1.50 -3W5 C1 C6 C7 120.806 1.50 -3W5 C5 C6 C7 120.806 1.50 -3W5 C6 C7 C8 176.938 2.05 -3W5 C7 C8 C9 176.979 1.84 -3W5 C8 C9 C10 110.045 1.50 -3W5 C8 C9 C13 108.996 1.50 -3W5 C8 C9 O1 108.982 2.23 -3W5 C10 C9 C13 109.121 1.55 -3W5 C10 C9 O1 108.706 2.83 -3W5 C13 C9 O1 110.777 2.46 -3W5 C9 C10 N1 110.807 1.50 -3W5 C9 C10 H101 108.380 1.95 -3W5 C9 C10 H102 108.380 1.95 -3W5 N1 C10 H101 109.341 1.50 -3W5 N1 C10 H102 109.341 1.50 -3W5 H101 C10 H102 108.278 1.50 -3W5 C10 N1 C11 108.632 1.50 -3W5 C10 N1 C15 108.632 1.50 -3W5 C11 N1 C15 108.632 1.50 -3W5 N1 C11 C12 110.553 3.00 -3W5 N1 C11 H111 109.604 1.50 -3W5 N1 C11 H112 109.604 1.50 -3W5 C12 C11 H111 109.367 1.50 -3W5 C12 C11 H112 109.367 1.50 -3W5 H111 C11 H112 107.990 1.50 -3W5 C11 C12 C13 108.062 1.50 -3W5 C11 C12 H121 110.069 1.50 -3W5 C11 C12 H122 110.069 1.50 -3W5 C13 C12 H121 109.837 1.50 -3W5 C13 C12 H122 109.837 1.50 -3W5 H121 C12 H122 108.463 1.50 -3W5 C9 C13 C12 109.308 1.50 -3W5 C9 C13 C14 109.308 1.50 -3W5 C9 C13 H13 108.729 2.25 -3W5 C12 C13 C14 108.677 1.50 -3W5 C12 C13 H13 110.188 1.50 -3W5 C14 C13 H13 110.188 1.50 -3W5 C13 C14 C15 108.062 1.50 -3W5 C13 C14 H141 109.837 1.50 -3W5 C13 C14 H142 109.837 1.50 -3W5 C15 C14 H141 110.069 1.50 -3W5 C15 C14 H142 110.069 1.50 -3W5 H141 C14 H142 108.463 1.50 -3W5 N1 C15 C14 110.553 3.00 -3W5 N1 C15 H151 109.604 1.50 -3W5 N1 C15 H152 109.604 1.50 -3W5 C14 C15 H151 109.367 1.50 -3W5 C14 C15 H152 109.367 1.50 -3W5 H151 C15 H152 107.990 1.50 -3W5 C9 O1 HA 109.287 1.50 -3W5 C3 O2 C16 119.193 2.13 -3W5 O2 C16 C17 119.514 3.00 -3W5 O2 C16 C21 119.514 3.00 -3W5 C17 C16 C21 120.972 1.50 -3W5 C16 C21 C20 119.125 1.50 -3W5 C16 C21 H21 120.525 1.50 -3W5 C20 C21 H21 120.350 1.50 -3W5 C19 C20 C21 120.967 1.50 -3W5 C19 C20 H20 119.742 1.50 -3W5 C21 C20 H20 119.291 1.50 -3W5 C18 C19 C20 118.843 1.50 -3W5 C18 C19 C22 120.578 2.87 -3W5 C20 C19 C22 120.578 2.87 -3W5 C17 C18 C19 120.967 1.50 -3W5 C17 C18 H18 119.291 1.50 -3W5 C19 C18 H18 119.742 1.50 -3W5 C16 C17 C18 119.125 1.50 -3W5 C16 C17 H17 120.525 1.50 -3W5 C18 C17 H17 120.350 1.50 -3W5 C19 C22 O3 120.948 1.50 -3W5 C19 C22 N2 116.723 1.50 -3W5 O3 C22 N2 122.329 1.50 -3W5 C22 N2 C23 123.009 1.50 -3W5 C22 N2 HB 118.917 1.57 -3W5 C23 N2 HB 118.074 2.07 -3W5 N2 C23 C24 110.528 1.50 -3W5 N2 C23 C27 110.560 1.50 -3W5 N2 C23 H23 108.143 1.50 -3W5 C24 C23 C27 110.695 1.50 -3W5 C24 C23 H23 107.655 1.50 -3W5 C27 C23 H23 107.637 1.50 -3W5 C23 C24 C25 110.796 1.50 -3W5 C23 C24 H241 109.341 1.50 -3W5 C23 C24 H242 109.341 1.50 -3W5 C25 C24 H241 109.388 1.50 -3W5 C25 C24 H242 109.388 1.50 -3W5 H241 C24 H242 108.076 1.50 -3W5 C24 C25 C26 111.223 1.50 -3W5 C24 C25 H251 109.388 1.50 -3W5 C24 C25 H252 109.388 1.50 -3W5 C26 C25 H251 108.909 1.50 -3W5 C26 C25 H252 108.909 1.50 -3W5 H251 C25 H252 108.019 1.50 -3W5 C25 C26 S1 112.721 2.65 -3W5 C25 C26 H261 109.367 1.50 -3W5 C25 C26 H262 109.367 1.50 -3W5 S1 C26 H261 109.376 1.50 -3W5 S1 C26 H262 109.376 1.50 -3W5 H261 C26 H262 108.651 1.76 -3W5 C26 S1 O4 109.470 1.50 -3W5 C26 S1 O5 109.470 1.50 -3W5 C26 S1 C27 105.043 2.50 -3W5 O4 S1 O5 118.147 1.72 -3W5 O4 S1 C27 109.470 1.50 -3W5 O5 S1 C27 109.470 1.50 -3W5 C23 C27 S1 110.645 3.00 -3W5 C23 C27 H271 109.318 1.50 -3W5 C23 C27 H272 109.318 1.50 -3W5 S1 C27 H271 109.376 1.50 -3W5 S1 C27 H272 109.376 1.50 -3W5 H271 C27 H272 108.651 1.76 +3W5 C2 C1 C6 121.072 1.50 +3W5 C2 C1 H1 119.283 1.50 +3W5 C6 C1 H1 119.644 1.50 +3W5 C1 C2 C3 119.156 1.50 +3W5 C1 C2 H2 120.357 1.50 +3W5 C3 C2 H2 120.487 1.50 +3W5 C2 C3 C4 121.040 1.50 +3W5 C2 C3 O2 119.480 3.00 +3W5 C4 C3 O2 119.480 3.00 +3W5 C3 C4 C5 119.156 1.50 +3W5 C3 C4 H4 120.487 1.50 +3W5 C5 C4 H4 120.357 1.50 +3W5 C4 C5 C6 121.072 1.50 +3W5 C4 C5 H5 119.283 1.50 +3W5 C6 C5 H5 119.644 1.50 +3W5 C1 C6 C5 118.503 1.50 +3W5 C1 C6 C7 120.748 1.67 +3W5 C5 C6 C7 120.748 1.67 +3W5 C6 C7 C8 180.000 3.00 +3W5 C7 C8 C9 180.000 3.00 +3W5 C8 C9 C10 110.563 3.00 +3W5 C8 C9 C13 109.859 3.00 +3W5 C8 C9 O1 108.930 3.00 +3W5 C10 C9 C13 109.167 2.56 +3W5 C10 C9 O1 108.803 3.00 +3W5 C13 C9 O1 110.580 3.00 +3W5 C9 C10 N1 110.518 2.08 +3W5 C9 C10 H101 108.525 3.00 +3W5 C9 C10 H102 108.525 3.00 +3W5 N1 C10 H101 109.450 1.50 +3W5 N1 C10 H102 109.450 1.50 +3W5 H101 C10 H102 108.229 1.50 +3W5 C10 N1 C11 108.754 1.80 +3W5 C10 N1 C15 108.754 1.80 +3W5 C11 N1 C15 108.723 1.50 +3W5 N1 C11 C12 111.290 2.54 +3W5 N1 C11 H111 109.385 1.50 +3W5 N1 C11 H112 109.385 1.50 +3W5 C12 C11 H111 109.347 1.50 +3W5 C12 C11 H112 109.347 1.50 +3W5 H111 C11 H112 108.021 1.50 +3W5 C11 C12 C13 108.088 1.50 +3W5 C11 C12 H121 109.992 1.50 +3W5 C11 C12 H122 109.992 1.50 +3W5 C13 C12 H121 109.837 1.50 +3W5 C13 C12 H122 109.837 1.50 +3W5 H121 C12 H122 108.328 1.50 +3W5 C9 C13 C12 109.265 1.62 +3W5 C9 C13 C14 109.265 1.62 +3W5 C9 C13 H13 109.188 2.48 +3W5 C12 C13 C14 108.644 1.50 +3W5 C12 C13 H13 110.179 1.50 +3W5 C14 C13 H13 110.179 1.50 +3W5 C13 C14 C15 108.088 1.50 +3W5 C13 C14 H141 109.837 1.50 +3W5 C13 C14 H142 109.837 1.50 +3W5 C15 C14 H141 109.992 1.50 +3W5 C15 C14 H142 109.992 1.50 +3W5 H141 C14 H142 108.328 1.50 +3W5 N1 C15 C14 111.290 2.54 +3W5 N1 C15 H151 109.385 1.50 +3W5 N1 C15 H152 109.385 1.50 +3W5 C14 C15 H151 109.347 1.50 +3W5 C14 C15 H152 109.347 1.50 +3W5 H151 C15 H152 108.021 1.50 +3W5 C9 O1 HA 108.905 3.00 +3W5 C3 O2 C16 118.709 3.00 +3W5 O2 C16 C17 119.498 3.00 +3W5 O2 C16 C21 119.498 3.00 +3W5 C17 C16 C21 121.004 1.50 +3W5 C16 C21 C20 119.120 1.50 +3W5 C16 C21 H21 120.505 1.50 +3W5 C20 C21 H21 120.375 1.50 +3W5 C19 C20 C21 120.935 1.50 +3W5 C19 C20 H20 119.762 1.50 +3W5 C21 C20 H20 119.304 1.50 +3W5 C18 C19 C20 118.887 1.50 +3W5 C18 C19 C22 120.557 3.00 +3W5 C20 C19 C22 120.557 3.00 +3W5 C17 C18 C19 120.935 1.50 +3W5 C17 C18 H18 119.304 1.50 +3W5 C19 C18 H18 119.762 1.50 +3W5 C16 C17 C18 119.120 1.50 +3W5 C16 C17 H17 120.505 1.50 +3W5 C18 C17 H17 120.375 1.50 +3W5 C19 C22 O3 120.983 1.50 +3W5 C19 C22 N2 116.549 1.50 +3W5 O3 C22 N2 122.468 1.50 +3W5 C22 N2 C23 123.007 1.79 +3W5 C22 N2 HB 119.098 2.50 +3W5 C23 N2 HB 117.890 3.00 +3W5 N2 C23 C24 110.562 1.80 +3W5 N2 C23 C27 110.576 1.81 +3W5 N2 C23 H23 108.138 1.50 +3W5 C24 C23 C27 110.616 1.50 +3W5 C24 C23 H23 107.760 1.78 +3W5 C27 C23 H23 107.704 1.99 +3W5 C23 C24 C25 110.633 1.80 +3W5 C23 C24 H241 109.360 1.50 +3W5 C23 C24 H242 109.360 1.50 +3W5 C25 C24 H241 109.375 1.50 +3W5 C25 C24 H242 109.375 1.50 +3W5 H241 C24 H242 108.064 1.50 +3W5 C24 C25 C26 111.300 2.03 +3W5 C24 C25 H251 109.375 1.50 +3W5 C24 C25 H252 109.375 1.50 +3W5 C26 C25 H251 108.952 1.50 +3W5 C26 C25 H252 108.952 1.50 +3W5 H251 C25 H252 107.537 1.50 +3W5 C25 C26 S1 111.042 1.50 +3W5 C25 C26 H261 109.459 1.50 +3W5 C25 C26 H262 109.459 1.50 +3W5 S1 C26 H261 108.129 3.00 +3W5 S1 C26 H262 108.129 3.00 +3W5 H261 C26 H262 108.989 3.00 +3W5 C26 S1 O4 109.396 1.50 +3W5 C26 S1 O5 109.396 1.50 +3W5 C26 S1 C27 102.373 1.50 +3W5 O4 S1 O5 117.869 1.50 +3W5 O4 S1 C27 109.396 1.50 +3W5 O5 S1 C27 109.396 1.50 +3W5 C23 C27 S1 110.445 3.00 +3W5 C23 C27 H271 109.340 1.50 +3W5 C23 C27 H272 109.340 1.50 +3W5 S1 C27 H271 108.129 3.00 +3W5 S1 C27 H272 108.129 3.00 +3W5 H271 C27 H272 108.890 2.02 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -309,41 +381,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3W5 const_21 C6 C1 C2 C3 0.000 10.0 2 -3W5 const_42 C2 C1 C6 C7 180.000 10.0 2 -3W5 sp3_sp3_16 C12 C11 N1 C10 60.000 10.0 3 -3W5 sp3_sp3_40 C14 C15 N1 C10 60.000 10.0 3 -3W5 sp3_sp3_22 N1 C11 C12 C13 -60.000 10.0 3 -3W5 sp3_sp3_31 C11 C12 C13 C9 60.000 10.0 3 -3W5 sp3_sp3_55 C9 C13 C14 C15 60.000 10.0 3 -3W5 sp3_sp3_46 C13 C14 C15 N1 -60.000 10.0 3 -3W5 sp2_sp2_3 C17 C16 O2 C3 180.000 5.0 2 -3W5 const_47 O2 C16 C21 C20 180.000 10.0 2 -3W5 const_sp2_sp2_3 O2 C16 C17 C18 180.000 5.0 2 -3W5 const_17 C19 C20 C21 C16 0.000 10.0 2 -3W5 const_26 C1 C2 C3 O2 180.000 10.0 2 -3W5 const_15 C22 C19 C20 C21 180.000 10.0 2 -3W5 const_10 C17 C18 C19 C22 180.000 10.0 2 -3W5 sp2_sp2_6 C18 C19 C22 O3 0.000 5.0 2 -3W5 const_sp2_sp2_5 C16 C17 C18 C19 0.000 5.0 2 -3W5 sp2_sp2_11 O3 C22 N2 C23 0.000 5.0 2 -3W5 sp2_sp3_1 C22 N2 C23 C24 0.000 10.0 6 -3W5 sp3_sp3_67 N2 C23 C24 C25 -60.000 10.0 3 -3W5 sp3_sp3_124 N2 C23 C27 S1 60.000 10.0 3 -3W5 sp3_sp3_73 C23 C24 C25 C26 -60.000 10.0 3 -3W5 sp3_sp3_82 C24 C25 C26 S1 60.000 10.0 3 -3W5 sp2_sp2_1 C2 C3 O2 C16 180.000 5.0 2 -3W5 const_31 O2 C3 C4 C5 180.000 10.0 2 -3W5 sp3_sp3_92 C25 C26 S1 O4 60.000 10.0 3 -3W5 sp3_sp3_102 C23 C27 S1 O4 -60.000 10.0 3 -3W5 const_33 C3 C4 C5 C6 0.000 10.0 2 -3W5 const_38 C4 C5 C6 C7 180.000 10.0 2 -3W5 other_tor_1 C8 C7 C6 C1 90.000 10.0 1 -3W5 other_tor_3 C6 C7 C8 C9 180.000 10.0 1 -3W5 sp3_sp3_110 C12 C13 C9 C8 -60.000 10.0 3 -3W5 sp3_sp3_118 C8 C9 O1 HA 180.000 10.0 3 -3W5 sp3_sp3_2 N1 C10 C9 C8 180.000 10.0 3 -3W5 sp3_sp3_10 C9 C10 N1 C11 -60.000 10.0 3 +3W5 const_0 C6 C1 C2 C3 0.000 0.0 1 +3W5 const_1 C2 C1 C6 C7 180.000 0.0 1 +3W5 sp3_sp3_1 C12 C11 N1 C10 60.000 10.0 3 +3W5 sp3_sp3_2 C14 C15 N1 C10 60.000 10.0 3 +3W5 sp3_sp3_3 N1 C11 C12 C13 -60.000 10.0 3 +3W5 sp3_sp3_4 C11 C12 C13 C9 60.000 10.0 3 +3W5 sp3_sp3_5 C9 C13 C14 C15 60.000 10.0 3 +3W5 sp3_sp3_6 C13 C14 C15 N1 -60.000 10.0 3 +3W5 sp2_sp2_1 C17 C16 O2 C3 180.000 5.0 2 +3W5 const_2 O2 C16 C21 C20 180.000 0.0 1 +3W5 const_3 O2 C16 C17 C18 180.000 0.0 1 +3W5 const_4 C19 C20 C21 C16 0.000 0.0 1 +3W5 const_5 C1 C2 C3 O2 180.000 0.0 1 +3W5 const_6 C22 C19 C20 C21 180.000 0.0 1 +3W5 const_7 C17 C18 C19 C22 180.000 0.0 1 +3W5 sp2_sp2_2 C18 C19 C22 O3 0.000 5.0 2 +3W5 const_8 C16 C17 C18 C19 0.000 0.0 1 +3W5 sp2_sp2_3 O3 C22 N2 C23 0.000 5.0 2 +3W5 sp2_sp3_1 C22 N2 C23 C24 0.000 20.0 6 +3W5 sp3_sp3_7 N2 C23 C24 C25 -60.000 10.0 3 +3W5 sp3_sp3_8 N2 C23 C27 S1 60.000 10.0 3 +3W5 sp3_sp3_9 C23 C24 C25 C26 -60.000 10.0 3 +3W5 sp3_sp3_10 C24 C25 C26 S1 60.000 10.0 3 +3W5 sp2_sp2_4 C2 C3 O2 C16 180.000 5.0 2 +3W5 const_9 O2 C3 C4 C5 180.000 0.0 1 +3W5 sp3_sp3_11 C25 C26 S1 O4 60.000 10.0 3 +3W5 sp3_sp3_12 C23 C27 S1 O4 -60.000 10.0 3 +3W5 const_10 C3 C4 C5 C6 0.000 0.0 1 +3W5 const_11 C4 C5 C6 C7 180.000 0.0 1 +3W5 sp3_sp3_13 C12 C13 C9 C8 -60.000 10.0 3 +3W5 sp3_sp3_14 C8 C9 O1 HA 180.000 10.0 3 +3W5 sp3_sp3_15 N1 C10 C9 C8 180.000 10.0 3 +3W5 sp3_sp3_16 C9 C10 N1 C11 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -352,67 +423,112 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -3W5 chir_1 C9 O1 C10 C8 positive -3W5 chir_2 N1 C10 C11 C15 both -3W5 chir_3 C13 C9 C12 C14 both -3W5 chir_4 C23 N2 C27 C24 positive -3W5 chir_5 S1 O4 O5 C27 both +3W5 chir_1 C9 O1 C10 C8 positive +3W5 chir_2 C23 N2 C27 C24 positive +3W5 chir_3 N1 C10 C11 C15 both +3W5 chir_4 C13 C9 C12 C14 both +3W5 chir_5 S1 O4 O5 C27 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3W5 plan-1 C1 0.020 -3W5 plan-1 C2 0.020 -3W5 plan-1 C3 0.020 -3W5 plan-1 C4 0.020 -3W5 plan-1 C5 0.020 -3W5 plan-1 C6 0.020 -3W5 plan-1 C7 0.020 -3W5 plan-1 H1 0.020 -3W5 plan-1 H2 0.020 -3W5 plan-1 H4 0.020 -3W5 plan-1 H5 0.020 -3W5 plan-1 O2 0.020 -3W5 plan-2 C16 0.020 -3W5 plan-2 C17 0.020 -3W5 plan-2 C18 0.020 -3W5 plan-2 C19 0.020 -3W5 plan-2 C20 0.020 -3W5 plan-2 C21 0.020 -3W5 plan-2 C22 0.020 -3W5 plan-2 H17 0.020 -3W5 plan-2 H18 0.020 -3W5 plan-2 H20 0.020 -3W5 plan-2 H21 0.020 -3W5 plan-2 O2 0.020 -3W5 plan-3 C19 0.020 -3W5 plan-3 C22 0.020 -3W5 plan-3 N2 0.020 -3W5 plan-3 O3 0.020 -3W5 plan-4 C22 0.020 -3W5 plan-4 C23 0.020 -3W5 plan-4 HB 0.020 -3W5 plan-4 N2 0.020 +3W5 plan-1 C1 0.020 +3W5 plan-1 C2 0.020 +3W5 plan-1 C3 0.020 +3W5 plan-1 C4 0.020 +3W5 plan-1 C5 0.020 +3W5 plan-1 C6 0.020 +3W5 plan-1 C7 0.020 +3W5 plan-1 H1 0.020 +3W5 plan-1 H2 0.020 +3W5 plan-1 H4 0.020 +3W5 plan-1 H5 0.020 +3W5 plan-1 O2 0.020 +3W5 plan-2 C16 0.020 +3W5 plan-2 C17 0.020 +3W5 plan-2 C18 0.020 +3W5 plan-2 C19 0.020 +3W5 plan-2 C20 0.020 +3W5 plan-2 C21 0.020 +3W5 plan-2 C22 0.020 +3W5 plan-2 H17 0.020 +3W5 plan-2 H18 0.020 +3W5 plan-2 H20 0.020 +3W5 plan-2 H21 0.020 +3W5 plan-2 O2 0.020 +3W5 plan-3 C19 0.020 +3W5 plan-3 C22 0.020 +3W5 plan-3 N2 0.020 +3W5 plan-3 O3 0.020 +3W5 plan-4 C22 0.020 +3W5 plan-4 C23 0.020 +3W5 plan-4 HB 0.020 +3W5 plan-4 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3W5 ring-1 C1 YES +3W5 ring-1 C2 YES +3W5 ring-1 C3 YES +3W5 ring-1 C4 YES +3W5 ring-1 C5 YES +3W5 ring-1 C6 YES +3W5 ring-2 N1 NO +3W5 ring-2 C11 NO +3W5 ring-2 C12 NO +3W5 ring-2 C13 NO +3W5 ring-2 C14 NO +3W5 ring-2 C15 NO +3W5 ring-3 C9 NO +3W5 ring-3 C10 NO +3W5 ring-3 N1 NO +3W5 ring-3 C11 NO +3W5 ring-3 C12 NO +3W5 ring-3 C13 NO +3W5 ring-4 C9 NO +3W5 ring-4 C10 NO +3W5 ring-4 N1 NO +3W5 ring-4 C13 NO +3W5 ring-4 C14 NO +3W5 ring-4 C15 NO +3W5 ring-5 C16 YES +3W5 ring-5 C21 YES +3W5 ring-5 C20 YES +3W5 ring-5 C19 YES +3W5 ring-5 C18 YES +3W5 ring-5 C17 YES +3W5 ring-6 C23 NO +3W5 ring-6 C24 NO +3W5 ring-6 C25 NO +3W5 ring-6 C26 NO +3W5 ring-6 S1 NO +3W5 ring-6 C27 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3W5 SMILES ACDLabs 12.01 O=S5(=O)CCCC(NC(=O)c4ccc(Oc3ccc(C#CC2(O)C1CCN(CC1)C2)cc3)cc4)C5 -3W5 InChI InChI 1.03 InChI=1S/C27H30N2O5S/c30-26(28-23-2-1-17-35(32,33)18-23)21-5-9-25(10-6-21)34-24-7-3-20(4-8-24)11-14-27(31)19-29-15-12-22(27)13-16-29/h3-10,22-23,31H,1-2,12-13,15-19H2,(H,28,30)/t23-,27-/m0/s1 -3W5 InChIKey InChI 1.03 IOEYWFCDGXVEFG-HOFKKMOUSA-N -3W5 SMILES_CANONICAL CACTVS 3.385 O[C@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)N[C@H]5CCC[S](=O)(=O)C5)cc3 -3W5 SMILES CACTVS 3.385 O[C]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)N[CH]5CCC[S](=O)(=O)C5)cc3 -3W5 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cc(ccc1C#C[C@@]2(CN3CCC2CC3)O)Oc4ccc(cc4)C(=O)N[C@H]5CCCS(=O)(=O)C5 -3W5 SMILES "OpenEye OEToolkits" 1.9.2 c1cc(ccc1C#CC2(CN3CCC2CC3)O)Oc4ccc(cc4)C(=O)NC5CCCS(=O)(=O)C5 +3W5 SMILES ACDLabs 12.01 "O=S5(=O)CCCC(NC(=O)c4ccc(Oc3ccc(C#CC2(O)C1CCN(CC1)C2)cc3)cc4)C5" +3W5 InChI InChI 1.03 "InChI=1S/C27H30N2O5S/c30-26(28-23-2-1-17-35(32,33)18-23)21-5-9-25(10-6-21)34-24-7-3-20(4-8-24)11-14-27(31)19-29-15-12-22(27)13-16-29/h3-10,22-23,31H,1-2,12-13,15-19H2,(H,28,30)/t23-,27-/m0/s1" +3W5 InChIKey InChI 1.03 IOEYWFCDGXVEFG-HOFKKMOUSA-N +3W5 SMILES_CANONICAL CACTVS 3.385 "O[C@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)N[C@H]5CCC[S](=O)(=O)C5)cc3" +3W5 SMILES CACTVS 3.385 "O[C]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)N[CH]5CCC[S](=O)(=O)C5)cc3" +3W5 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C#C[C@@]2(CN3CCC2CC3)O)Oc4ccc(cc4)C(=O)N[C@H]5CCCS(=O)(=O)C5" +3W5 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C#CC2(CN3CCC2CC3)O)Oc4ccc(cc4)C(=O)NC5CCCS(=O)(=O)C5" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3W5 acedrg 243 "dictionary generator" -3W5 acedrg_database 11 "data source" -3W5 rdkit 2017.03.2 "Chemoinformatics tool" -3W5 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3W5 acedrg 326 "dictionary generator" +3W5 acedrg_database 12 "data source" +3W5 rdkit 2023.03.3 "Chemoinformatics tool" +3W5 servalcat 0.4.120 'optimization tool' diff --git a/3/3WF.cif b/3/3WF.cif index 3ece87c83..25cb8d7f6 100644 --- a/3/3WF.cif +++ b/3/3WF.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,124 +7,177 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3WF 3WF "Ethinyl estradiol" NON-POLYMER 46 22 . -# +3WF 3WF "Ethinyl estradiol" NON-POLYMER 46 22 . + data_comp_3WF -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3WF CAB C CH3 0 13.461 77.058 0.460 -3WF CAV C CT 0 13.509 78.585 0.717 -3WF CAN C CH2 0 12.804 78.908 2.039 -3WF CAK C CH2 0 11.296 78.663 1.968 -3WF CAR C CH1 0 10.621 79.435 0.816 -3WF CAQ C CR66 0 9.098 79.268 0.713 -3WF CAG C CR16 0 8.285 79.086 1.844 -3WF CAF C CR16 0 6.895 78.943 1.752 -3WF CAO C CR6 0 6.286 78.993 0.506 -3WF OAC O OH1 0 4.923 78.857 0.393 -3WF CAH C CR16 0 7.066 79.183 -0.623 -3WF CAP C CR66 0 8.455 79.327 -0.534 -3WF CAI C CH2 0 9.219 79.528 -1.826 -3WF CAJ C CH2 0 10.658 79.976 -1.623 -3WF CAS C CH1 0 11.316 79.141 -0.532 -3WF CAT C CH1 0 12.816 79.405 -0.393 -3WF CAL C CH2 0 13.749 79.243 -1.604 -3WF CAM C CH2 0 15.165 79.095 -0.998 -3WF CAU C CT 0 14.990 79.087 0.547 -3WF OAD O OH1 0 15.980 78.229 1.136 -3WF CAE C CSP 0 15.211 80.446 1.091 -3WF CAA C CSP 0 15.410 81.498 1.564 -3WF H1 H H 0 14.336 76.717 0.214 -3WF H2 H H 0 12.844 76.860 -0.260 -3WF H3 H H 0 13.162 76.596 1.264 -3WF H4 H H 0 13.187 78.360 2.756 -3WF H5 H H 0 12.954 79.847 2.272 -3WF H6 H H 0 10.901 78.942 2.822 -3WF H7 H H 0 11.125 77.701 1.858 -3WF H8 H H 0 10.777 80.388 0.997 -3WF H9 H H 0 8.679 79.051 2.699 -3WF H10 H H 0 6.375 78.815 2.527 -3WF H11 H H 0 4.408 79.148 1.019 -3WF H12 H H 0 6.653 79.217 -1.474 -3WF H13 H H 0 8.751 80.198 -2.367 -3WF H14 H H 0 9.215 78.687 -2.329 -3WF H15 H H 0 10.676 80.919 -1.370 -3WF H16 H H 0 11.151 79.876 -2.460 -3WF H17 H H 0 11.173 78.189 -0.754 -3WF H18 H H 0 12.878 80.356 -0.129 -3WF H19 H H 0 13.700 80.027 -2.186 -3WF H20 H H 0 13.508 78.449 -2.123 -3WF H21 H H 0 15.739 79.844 -1.279 -3WF H22 H H 0 15.580 78.255 -1.300 -3WF H23 H H 0 16.749 78.455 0.853 -3WF H24 H H 0 15.563 82.346 1.963 +3WF CAB C1 C CH3 0 -1.380 -2.266 -0.047 +3WF CAV C2 C CT 0 -1.841 -0.775 -0.176 +3WF CAN C3 C CH2 0 -1.378 -0.244 -1.546 +3WF CAK C4 C CH2 0 0.130 0.074 -1.626 +3WF CAR C5 C CH1 0 0.670 0.948 -0.467 +3WF CAQ C6 C CR66 0 2.181 1.259 -0.513 +3WF CAG C7 C CR16 0 2.896 1.414 -1.711 +3WF CAF C8 C CR16 0 4.250 1.710 -1.748 +3WF CAO C9 C CR6 0 4.944 1.891 -0.563 +3WF OAC O1 O OH1 0 6.285 2.190 -0.518 +3WF CAH C10 C CR16 0 4.266 1.767 0.633 +3WF CAP C11 C CR66 0 2.902 1.472 0.674 +3WF CAI C12 C CH2 0 2.260 1.357 2.040 +3WF CAJ C13 C CH2 0 0.737 1.325 2.029 +3WF CAS C14 C CH1 0 0.217 0.401 0.923 +3WF CAT C15 C CH1 0 -1.312 0.203 0.917 +3WF CAL C16 C CH2 0 -2.078 -0.191 2.195 +3WF CAM C17 C CH2 0 -3.476 -0.578 1.693 +3WF CAU C18 C CT 0 -3.389 -0.733 0.137 +3WF OAD O2 O OH1 0 -4.109 -1.912 -0.255 +3WF CAE C19 C CSP 0 -4.086 0.420 -0.482 +3WF CAA C20 C CSP 0 -4.639 1.336 -0.973 +3WF H1 H1 H H 0 -1.704 -2.782 -0.811 +3WF H2 H2 H H 0 -1.728 -2.672 0.766 +3WF H3 H3 H H 0 -0.408 -2.324 -0.025 +3WF H4 H4 H H 0 -1.867 0.574 -1.759 +3WF H5 H5 H H 0 -1.599 -0.897 -2.242 +3WF H6 H6 H H 0 0.642 -0.764 -1.661 +3WF H7 H7 H H 0 0.297 0.533 -2.476 +3WF H8 H8 H H 0 0.222 1.829 -0.573 +3WF H9 H9 H H 0 2.450 1.296 -2.540 +3WF H10 H10 H H 0 4.699 1.791 -2.576 +3WF H11 H11 H H 0 6.644 2.253 -1.297 +3WF H12 H12 H H 0 4.736 1.891 1.451 +3WF H13 H13 H H 0 2.590 0.539 2.474 +3WF H14 H14 H H 0 2.553 2.117 2.593 +3WF H15 H15 H H 0 0.389 2.239 1.896 +3WF H16 H16 H H 0 0.424 1.011 2.906 +3WF H17 H17 H H 0 0.640 -0.482 1.055 +3WF H18 H18 H H 0 -1.676 1.104 0.683 +3WF H19 H19 H H 0 -1.645 -0.942 2.653 +3WF H20 H20 H H 0 -2.129 0.562 2.819 +3WF H21 H21 H H 0 -4.128 0.115 1.939 +3WF H22 H22 H H 0 -3.759 -1.425 2.102 +3WF H23 H23 H H 0 -4.936 -1.864 -0.062 +3WF H24 H24 H H 0 -5.087 2.077 -1.370 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3WF CAB C(C[5,6]C[5,6]C[5]C[6])(H)3 +3WF CAV C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>} +3WF CAN C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6,6]HH)(H)2{1|C<2>,1|C<3>,1|O<2>,2|H<1>,3|C<4>} +3WF CAK C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[5,6]HH)(H)2{1|H<1>,2|C<3>,4|C<4>} +3WF CAR C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[5,6]C[6]H)(C[6]C[6]HH)(H){2|C<3>,3|C<4>,6|H<1>} +3WF CAQ C[6,6a](C[6,6]C[6,6]C[6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<3>,3|C<4>,7|H<1>} +3WF CAG C[6a](C[6,6a]C[6,6a]C[6,6])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>,3|C<4>} +3WF CAF C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +3WF CAO C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(OH){1|C<3>,1|C<4>,1|H<1>} +3WF OAC O(C[6a]C[6a]2)(H) +3WF CAH C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]O)(H){1|C<3>,2|C<4>,3|H<1>} +3WF CAP C[6,6a](C[6,6a]C[6,6]C[6a])(C[6a]C[6a]H)(C[6]C[6]HH){1|C<3>,1|O<2>,2|C<4>,4|H<1>} +3WF CAI C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>} +3WF CAJ C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6,6a]HH)(H)2{2|C<3>,2|H<1>,3|C<4>} +3WF CAS C[6,6](C[6,6]C[6,6a]C[6]H)(C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(H){2|C<3>,4|C<4>,6|H<1>} +3WF CAT C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<2>,1|C<3>,1|O<2>,2|C<4>,7|H<1>} +3WF CAL C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(H)2{1|C<2>,1|H<1>,1|O<2>,4|C<4>} +3WF CAM C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>} +3WF CAU C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OH){2|C<4>,5|H<1>} +3WF OAD O(C[5]C[5,6]C[5]C)(H) +3WF CAE C(C[5]C[5,6]C[5]O)(CH) +3WF CAA C(CC[5])(H) +3WF H1 H(CC[5,6]HH) +3WF H2 H(CC[5,6]HH) +3WF H3 H(CC[5,6]HH) +3WF H4 H(C[6]C[5,6]C[6]H) +3WF H5 H(C[6]C[5,6]C[6]H) +3WF H6 H(C[6]C[6,6]C[6]H) +3WF H7 H(C[6]C[6,6]C[6]H) +3WF H8 H(C[6,6]C[6,6a]C[6,6]C[6]) +3WF H9 H(C[6a]C[6,6a]C[6a]) +3WF H10 H(C[6a]C[6a]2) +3WF H11 H(OC[6a]) +3WF H12 H(C[6a]C[6,6a]C[6a]) +3WF H13 H(C[6]C[6,6a]C[6]H) +3WF H14 H(C[6]C[6,6a]C[6]H) +3WF H15 H(C[6]C[6,6]C[6]H) +3WF H16 H(C[6]C[6,6]C[6]H) +3WF H17 H(C[6,6]C[5,6]C[6,6]C[6]) +3WF H18 H(C[5,6]C[5,6]C[6,6]C[5]) +3WF H19 H(C[5]C[5,6]C[5]H) +3WF H20 H(C[5]C[5,6]C[5]H) +3WF H21 H(C[5]C[5]2H) +3WF H22 H(C[5]C[5]2H) +3WF H23 H(OC[5]) +3WF H24 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3WF CAI CAJ SINGLE n 1.520 0.0125 1.520 0.0125 -3WF CAP CAI SINGLE n 1.512 0.0100 1.512 0.0100 -3WF CAJ CAS SINGLE n 1.523 0.0100 1.523 0.0100 -3WF CAL CAM SINGLE n 1.546 0.0100 1.546 0.0100 -3WF CAT CAL SINGLE n 1.536 0.0100 1.536 0.0100 -3WF CAM CAU SINGLE n 1.552 0.0100 1.552 0.0100 -3WF CAH CAP DOUBLE y 1.395 0.0100 1.395 0.0100 -3WF CAO CAH SINGLE y 1.383 0.0100 1.383 0.0100 -3WF CAQ CAP SINGLE y 1.397 0.0100 1.397 0.0100 -3WF CAS CAT SINGLE n 1.523 0.0100 1.523 0.0100 -3WF CAR CAS SINGLE n 1.540 0.0100 1.540 0.0100 -3WF CAV CAT SINGLE n 1.536 0.0100 1.536 0.0100 -3WF CAB CAV SINGLE n 1.536 0.0100 1.536 0.0100 -3WF CAO OAC SINGLE n 1.374 0.0155 1.374 0.0155 -3WF CAF CAO DOUBLE y 1.386 0.0100 1.386 0.0100 -3WF CAV CAU SINGLE n 1.561 0.0100 1.561 0.0100 -3WF CAU CAE SINGLE n 1.477 0.0100 1.477 0.0100 -3WF CAU OAD SINGLE n 1.433 0.0100 1.433 0.0100 -3WF CAR CAQ SINGLE n 1.526 0.0100 1.526 0.0100 -3WF CAQ CAG DOUBLE y 1.396 0.0114 1.396 0.0114 -3WF CAK CAR SINGLE n 1.538 0.0100 1.538 0.0100 -3WF CAV CAN SINGLE n 1.527 0.0100 1.527 0.0100 -3WF CAE CAA TRIPLE n 1.170 0.0100 1.170 0.0100 -3WF CAG CAF SINGLE y 1.388 0.0200 1.388 0.0200 -3WF CAN CAK SINGLE n 1.527 0.0100 1.527 0.0100 -3WF CAB H1 SINGLE n 1.089 0.0100 0.974 0.0200 -3WF CAB H2 SINGLE n 1.089 0.0100 0.974 0.0200 -3WF CAB H3 SINGLE n 1.089 0.0100 0.974 0.0200 -3WF CAN H4 SINGLE n 1.089 0.0100 0.980 0.0105 -3WF CAN H5 SINGLE n 1.089 0.0100 0.980 0.0105 -3WF CAK H6 SINGLE n 1.089 0.0100 0.984 0.0176 -3WF CAK H7 SINGLE n 1.089 0.0100 0.984 0.0176 -3WF CAR H8 SINGLE n 1.089 0.0100 0.982 0.0165 -3WF CAG H9 SINGLE n 1.082 0.0130 0.945 0.0173 -3WF CAF H10 SINGLE n 1.082 0.0130 0.941 0.0116 -3WF OAC H11 SINGLE n 0.966 0.0059 0.861 0.0200 -3WF CAH H12 SINGLE n 1.082 0.0130 0.947 0.0200 -3WF CAI H13 SINGLE n 1.089 0.0100 0.980 0.0174 -3WF CAI H14 SINGLE n 1.089 0.0100 0.980 0.0174 -3WF CAJ H15 SINGLE n 1.089 0.0100 0.977 0.0154 -3WF CAJ H16 SINGLE n 1.089 0.0100 0.977 0.0154 -3WF CAS H17 SINGLE n 1.089 0.0100 0.992 0.0200 -3WF CAT H18 SINGLE n 1.089 0.0100 0.989 0.0108 -3WF CAL H19 SINGLE n 1.089 0.0100 0.978 0.0100 -3WF CAL H20 SINGLE n 1.089 0.0100 0.978 0.0100 -3WF CAM H21 SINGLE n 1.089 0.0100 0.984 0.0105 -3WF CAM H22 SINGLE n 1.089 0.0100 0.984 0.0105 -3WF OAD H23 SINGLE n 0.970 0.0120 0.848 0.0200 -3WF CAA H24 SINGLE n 1.048 0.0100 0.950 0.0200 +3WF CAI CAJ SINGLE n 1.521 0.0100 1.521 0.0100 +3WF CAP CAI SINGLE n 1.512 0.0100 1.512 0.0100 +3WF CAJ CAS SINGLE n 1.523 0.0100 1.523 0.0100 +3WF CAL CAM SINGLE n 1.535 0.0100 1.535 0.0100 +3WF CAT CAL SINGLE n 1.534 0.0100 1.534 0.0100 +3WF CAM CAU SINGLE n 1.555 0.0116 1.555 0.0116 +3WF CAH CAP DOUBLE y 1.395 0.0100 1.395 0.0100 +3WF CAO CAH SINGLE y 1.383 0.0100 1.383 0.0100 +3WF CAQ CAP SINGLE y 1.400 0.0100 1.400 0.0100 +3WF CAS CAT SINGLE n 1.521 0.0100 1.521 0.0100 +3WF CAR CAS SINGLE n 1.541 0.0100 1.541 0.0100 +3WF CAV CAT SINGLE n 1.537 0.0100 1.537 0.0100 +3WF CAB CAV SINGLE n 1.540 0.0100 1.540 0.0100 +3WF CAO OAC SINGLE n 1.372 0.0100 1.372 0.0100 +3WF CAF CAO DOUBLE y 1.385 0.0100 1.385 0.0100 +3WF CAV CAU SINGLE n 1.560 0.0100 1.560 0.0100 +3WF CAU CAE SINGLE n 1.477 0.0100 1.477 0.0100 +3WF CAU OAD SINGLE n 1.430 0.0100 1.430 0.0100 +3WF CAR CAQ SINGLE n 1.526 0.0100 1.526 0.0100 +3WF CAQ CAG DOUBLE y 1.397 0.0100 1.397 0.0100 +3WF CAK CAR SINGLE n 1.536 0.0100 1.536 0.0100 +3WF CAV CAN SINGLE n 1.524 0.0100 1.524 0.0100 +3WF CAE CAA TRIPLE n 1.177 0.0127 1.177 0.0127 +3WF CAG CAF SINGLE y 1.387 0.0164 1.387 0.0164 +3WF CAN CAK SINGLE n 1.533 0.0100 1.533 0.0100 +3WF CAB H1 SINGLE n 1.092 0.0100 0.975 0.0200 +3WF CAB H2 SINGLE n 1.092 0.0100 0.975 0.0200 +3WF CAB H3 SINGLE n 1.092 0.0100 0.975 0.0200 +3WF CAN H4 SINGLE n 1.092 0.0100 0.978 0.0170 +3WF CAN H5 SINGLE n 1.092 0.0100 0.978 0.0170 +3WF CAK H6 SINGLE n 1.092 0.0100 0.983 0.0200 +3WF CAK H7 SINGLE n 1.092 0.0100 0.983 0.0200 +3WF CAR H8 SINGLE n 1.092 0.0100 0.991 0.0180 +3WF CAG H9 SINGLE n 1.085 0.0150 0.953 0.0200 +3WF CAF H10 SINGLE n 1.085 0.0150 0.945 0.0200 +3WF OAC H11 SINGLE n 0.966 0.0059 0.858 0.0200 +3WF CAH H12 SINGLE n 1.085 0.0150 0.952 0.0200 +3WF CAI H13 SINGLE n 1.092 0.0100 0.983 0.0200 +3WF CAI H14 SINGLE n 1.092 0.0100 0.983 0.0200 +3WF CAJ H15 SINGLE n 1.092 0.0100 0.984 0.0200 +3WF CAJ H16 SINGLE n 1.092 0.0100 0.984 0.0200 +3WF CAS H17 SINGLE n 1.092 0.0100 0.988 0.0200 +3WF CAT H18 SINGLE n 1.092 0.0100 0.990 0.0193 +3WF CAL H19 SINGLE n 1.092 0.0100 0.980 0.0164 +3WF CAL H20 SINGLE n 1.092 0.0100 0.980 0.0164 +3WF CAM H21 SINGLE n 1.092 0.0100 0.982 0.0103 +3WF CAM H22 SINGLE n 1.092 0.0100 0.982 0.0103 +3WF OAD H23 SINGLE n 0.972 0.0180 0.846 0.0200 +3WF CAA H24 SINGLE n 1.044 0.0220 0.953 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -133,100 +185,101 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3WF CAV CAB H1 109.651 1.50 -3WF CAV CAB H2 109.651 1.50 -3WF CAV CAB H3 109.651 1.50 -3WF H1 CAB H2 109.337 1.50 -3WF H1 CAB H3 109.337 1.50 -3WF H2 CAB H3 109.337 1.50 -3WF CAT CAV CAB 112.293 1.50 -3WF CAT CAV CAU 99.874 1.50 -3WF CAT CAV CAN 108.353 1.50 -3WF CAB CAV CAU 107.911 1.50 -3WF CAB CAV CAN 109.989 1.50 -3WF CAU CAV CAN 116.818 1.50 -3WF CAV CAN CAK 111.306 1.50 -3WF CAV CAN H4 109.442 1.50 -3WF CAV CAN H5 109.442 1.50 -3WF CAK CAN H4 109.332 1.50 -3WF CAK CAN H5 109.332 1.50 -3WF H4 CAN H5 107.979 1.50 -3WF CAR CAK CAN 112.391 1.50 -3WF CAR CAK H6 109.131 1.50 -3WF CAR CAK H7 109.131 1.50 -3WF CAN CAK H6 109.065 1.50 -3WF CAN CAK H7 109.065 1.50 -3WF H6 CAK H7 107.896 1.50 -3WF CAS CAR CAQ 111.335 1.50 -3WF CAS CAR CAK 111.686 1.50 -3WF CAS CAR H8 106.283 1.50 -3WF CAQ CAR CAK 113.944 1.50 -3WF CAQ CAR H8 106.474 1.50 -3WF CAK CAR H8 106.633 1.50 -3WF CAP CAQ CAR 120.870 1.50 -3WF CAP CAQ CAG 117.780 1.50 -3WF CAR CAQ CAG 121.350 1.50 -3WF CAQ CAG CAF 122.124 1.50 -3WF CAQ CAG H9 119.056 1.50 -3WF CAF CAG H9 118.819 1.50 -3WF CAO CAF CAG 119.372 1.50 -3WF CAO CAF H10 120.112 1.50 -3WF CAG CAF H10 120.516 1.50 -3WF CAH CAO OAC 120.257 3.00 -3WF CAH CAO CAF 119.487 1.50 -3WF OAC CAO CAF 120.257 3.00 -3WF CAO OAC H11 120.000 3.00 -3WF CAP CAH CAO 121.228 1.50 -3WF CAP CAH H12 119.185 1.50 -3WF CAO CAH H12 119.587 1.50 -3WF CAI CAP CAH 118.278 1.50 -3WF CAI CAP CAQ 121.712 1.50 -3WF CAH CAP CAQ 120.009 1.50 -3WF CAJ CAI CAP 113.363 1.50 -3WF CAJ CAI H13 109.031 1.50 -3WF CAJ CAI H14 109.031 1.50 -3WF CAP CAI H13 108.904 1.50 -3WF CAP CAI H14 108.904 1.50 -3WF H13 CAI H14 107.700 1.74 -3WF CAI CAJ CAS 110.477 1.50 -3WF CAI CAJ H15 109.582 1.50 -3WF CAI CAJ H16 109.582 1.50 -3WF CAS CAJ H15 109.549 1.50 -3WF CAS CAJ H16 109.549 1.50 -3WF H15 CAJ H16 108.081 1.50 -3WF CAJ CAS CAT 113.365 1.50 -3WF CAJ CAS CAR 109.320 1.50 -3WF CAJ CAS H17 108.433 1.50 -3WF CAT CAS CAR 108.263 1.50 -3WF CAT CAS H17 108.799 1.50 -3WF CAR CAS H17 108.561 1.50 -3WF CAL CAT CAS 120.099 1.50 -3WF CAL CAT CAV 103.848 1.50 -3WF CAL CAT H18 106.241 1.50 -3WF CAS CAT CAV 112.808 1.50 -3WF CAS CAT H18 106.178 1.50 -3WF CAV CAT H18 106.469 1.50 -3WF CAM CAL CAT 104.122 1.50 -3WF CAM CAL H19 111.069 1.50 -3WF CAM CAL H20 111.069 1.50 -3WF CAT CAL H19 110.972 1.50 -3WF CAT CAL H20 110.972 1.50 -3WF H19 CAL H20 109.060 1.50 -3WF CAL CAM CAU 104.443 2.26 -3WF CAL CAM H21 110.386 1.50 -3WF CAL CAM H22 110.386 1.50 -3WF CAU CAM H21 110.432 1.50 -3WF CAU CAM H22 110.432 1.50 -3WF H21 CAM H22 108.495 1.50 -3WF CAM CAU CAV 102.752 1.50 -3WF CAM CAU CAE 111.329 2.26 -3WF CAM CAU OAD 109.460 1.94 -3WF CAV CAU CAE 111.595 1.50 -3WF CAV CAU OAD 113.288 2.60 -3WF CAE CAU OAD 108.861 1.50 -3WF CAU OAD H23 107.535 3.00 -3WF CAU CAE CAA 177.354 1.50 -3WF CAE CAA H24 178.856 1.75 +3WF CAV CAB H1 109.711 1.50 +3WF CAV CAB H2 109.711 1.50 +3WF CAV CAB H3 109.711 1.50 +3WF H1 CAB H2 109.325 1.85 +3WF H1 CAB H3 109.325 1.85 +3WF H2 CAB H3 109.325 1.85 +3WF CAT CAV CAB 112.338 1.50 +3WF CAT CAV CAU 99.905 1.50 +3WF CAT CAV CAN 108.499 1.50 +3WF CAB CAV CAU 108.060 1.50 +3WF CAB CAV CAN 109.966 1.50 +3WF CAU CAV CAN 116.895 1.50 +3WF CAV CAN CAK 111.256 1.50 +3WF CAV CAN H4 109.456 1.50 +3WF CAV CAN H5 109.456 1.50 +3WF CAK CAN H4 109.384 1.50 +3WF CAK CAN H5 109.384 1.50 +3WF H4 CAN H5 107.936 1.50 +3WF CAR CAK CAN 112.466 1.50 +3WF CAR CAK H6 109.106 1.50 +3WF CAR CAK H7 109.106 1.50 +3WF CAN CAK H6 109.213 1.50 +3WF CAN CAK H7 109.213 1.50 +3WF H6 CAK H7 107.532 3.00 +3WF CAS CAR CAQ 111.378 1.50 +3WF CAS CAR CAK 111.772 1.50 +3WF CAS CAR H8 106.295 1.50 +3WF CAQ CAR CAK 113.997 1.50 +3WF CAQ CAR H8 106.482 1.50 +3WF CAK CAR H8 106.359 1.50 +3WF CAP CAQ CAR 120.975 1.50 +3WF CAP CAQ CAG 117.656 1.50 +3WF CAR CAQ CAG 121.368 1.50 +3WF CAQ CAG CAF 122.258 1.50 +3WF CAQ CAG H9 118.985 1.50 +3WF CAF CAG H9 118.757 1.50 +3WF CAO CAF CAG 119.396 1.50 +3WF CAO CAF H10 120.105 1.50 +3WF CAG CAF H10 120.499 1.50 +3WF CAH CAO OAC 119.885 3.00 +3WF CAH CAO CAF 119.495 1.50 +3WF OAC CAO CAF 120.620 3.00 +3WF CAO OAC H11 109.827 3.00 +3WF CAP CAH CAO 121.240 1.50 +3WF CAP CAH H12 119.230 1.50 +3WF CAO CAH H12 119.530 1.50 +3WF CAI CAP CAH 118.221 1.50 +3WF CAI CAP CAQ 121.825 1.50 +3WF CAH CAP CAQ 119.955 1.50 +3WF CAJ CAI CAP 113.450 1.50 +3WF CAJ CAI H13 109.042 1.50 +3WF CAJ CAI H14 109.042 1.50 +3WF CAP CAI H13 108.837 1.50 +3WF CAP CAI H14 108.837 1.50 +3WF H13 CAI H14 107.709 2.13 +3WF CAI CAJ CAS 110.396 1.50 +3WF CAI CAJ H15 109.599 1.50 +3WF CAI CAJ H16 109.599 1.50 +3WF CAS CAJ H15 109.479 1.85 +3WF CAS CAJ H16 109.479 1.85 +3WF H15 CAJ H16 108.242 2.06 +3WF CAJ CAS CAT 113.376 1.50 +3WF CAJ CAS CAR 109.317 1.50 +3WF CAJ CAS H17 108.315 1.50 +3WF CAT CAS CAR 108.262 1.50 +3WF CAT CAS H17 108.776 1.50 +3WF CAR CAS H17 108.697 1.50 +3WF CAL CAT CAS 119.857 1.50 +3WF CAL CAT CAV 103.857 1.50 +3WF CAL CAT H18 106.275 1.50 +3WF CAS CAT CAV 112.814 1.50 +3WF CAS CAT H18 106.419 1.50 +3WF CAV CAT H18 106.424 1.59 +3WF CAM CAL CAT 104.217 1.50 +3WF CAM CAL H19 111.001 1.50 +3WF CAM CAL H20 111.001 1.50 +3WF CAT CAL H19 110.993 1.50 +3WF CAT CAL H20 110.993 1.50 +3WF H19 CAL H20 108.868 2.99 +3WF CAL CAM CAU 104.595 3.00 +3WF CAL CAM H21 110.399 1.50 +3WF CAL CAM H22 110.399 1.50 +3WF CAU CAM H21 110.302 1.74 +3WF CAU CAM H22 110.302 1.74 +3WF H21 CAM H22 108.565 1.50 +3WF CAM CAU CAV 102.906 1.50 +3WF CAM CAU CAE 110.460 2.24 +3WF CAM CAU OAD 110.364 3.00 +3WF CAV CAU CAE 111.402 1.50 +3WF CAV CAU OAD 112.820 3.00 +3WF CAE CAU OAD 108.987 1.50 +3WF CAU OAD H23 108.808 3.00 +3WF CAU CAE CAA 180.000 3.00 +3WF CAE CAA H24 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -237,30 +290,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3WF sp3_sp3_91 H1 CAB CAV CAT 180.000 10.0 3 -3WF const_sp2_sp2_6 CAO CAH CAP CAI 180.000 5.0 2 -3WF sp2_sp3_4 CAH CAP CAI CAJ 180.000 10.0 6 -3WF sp3_sp3_19 CAP CAI CAJ CAS 60.000 10.0 3 -3WF sp3_sp3_11 CAI CAJ CAS CAT 60.000 10.0 3 -3WF sp3_sp3_41 CAJ CAS CAT CAL -60.000 10.0 3 -3WF sp3_sp3_65 CAM CAL CAT CAS 60.000 10.0 3 -3WF sp3_sp3_73 CAT CAL CAM CAU 60.000 10.0 3 -3WF sp3_sp3_83 CAL CAM CAU CAE 60.000 10.0 3 -3WF sp3_sp3_111 CAE CAU OAD H23 -60.000 10.0 3 -3WF sp3_sp3_29 CAL CAT CAV CAB 180.000 10.0 3 -3WF sp3_sp3_104 CAE CAU CAV CAB 180.000 10.0 3 -3WF sp3_sp3_113 CAK CAN CAV CAB -60.000 10.0 3 -3WF other_tor_1 H24 CAA CAE CAU 180.000 10.0 1 -3WF sp3_sp3_55 CAR CAK CAN CAV 60.000 10.0 3 -3WF sp3_sp3_46 CAN CAK CAR CAS -60.000 10.0 3 -3WF sp3_sp3_1 CAQ CAR CAS CAJ 60.000 10.0 3 -3WF sp2_sp3_7 CAP CAQ CAR CAS 0.000 10.0 6 -3WF const_sp2_sp2_1 CAI CAP CAQ CAR 0.000 5.0 2 -3WF const_21 CAF CAG CAQ CAP 0.000 10.0 2 -3WF const_17 CAO CAF CAG CAQ 0.000 10.0 2 -3WF const_14 CAG CAF CAO OAC 180.000 10.0 2 -3WF const_10 CAP CAH CAO OAC 180.000 10.0 2 -3WF sp2_sp2_1 CAH CAO OAC H11 180.000 5.0 2 +3WF sp3_sp3_1 H1 CAB CAV CAT 180.000 10.0 3 +3WF const_0 CAO CAH CAP CAI 180.000 0.0 1 +3WF sp2_sp3_1 CAH CAP CAI CAJ 180.000 20.0 6 +3WF sp3_sp3_2 CAP CAI CAJ CAS 60.000 10.0 3 +3WF sp3_sp3_3 CAI CAJ CAS CAT 60.000 10.0 3 +3WF sp3_sp3_4 CAJ CAS CAT CAL -60.000 10.0 3 +3WF sp3_sp3_5 CAM CAL CAT CAS 60.000 10.0 3 +3WF sp3_sp3_6 CAT CAL CAM CAU 60.000 10.0 3 +3WF sp3_sp3_7 CAL CAM CAU CAE 60.000 10.0 3 +3WF sp3_sp3_8 CAE CAU OAD H23 -60.000 10.0 3 +3WF sp3_sp3_9 CAL CAT CAV CAB 180.000 10.0 3 +3WF sp3_sp3_10 CAE CAU CAV CAB 180.000 10.0 3 +3WF sp3_sp3_11 CAK CAN CAV CAB -60.000 10.0 3 +3WF sp3_sp3_12 CAR CAK CAN CAV 60.000 10.0 3 +3WF sp3_sp3_13 CAN CAK CAR CAS -60.000 10.0 3 +3WF sp3_sp3_14 CAQ CAR CAS CAJ 60.000 10.0 3 +3WF sp2_sp3_2 CAP CAQ CAR CAS 0.000 20.0 6 +3WF const_1 CAI CAP CAQ CAR 0.000 0.0 1 +3WF const_2 CAF CAG CAQ CAP 0.000 0.0 1 +3WF const_3 CAO CAF CAG CAQ 0.000 0.0 1 +3WF const_4 CAG CAF CAO OAC 180.000 0.0 1 +3WF const_5 CAP CAH CAO OAC 180.000 0.0 1 +3WF sp2_sp2_1 CAH CAO OAC H11 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -269,47 +322,79 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -3WF chir_1 CAV CAU CAT CAN positive -3WF chir_2 CAR CAQ CAS CAK positive -3WF chir_3 CAS CAT CAR CAJ negative -3WF chir_4 CAT CAV CAS CAL positive -3WF chir_5 CAU OAD CAE CAV positive +3WF chir_1 CAV CAU CAT CAN positive +3WF chir_2 CAR CAQ CAS CAK positive +3WF chir_3 CAS CAT CAR CAJ negative +3WF chir_4 CAT CAV CAS CAL positive +3WF chir_5 CAU OAD CAE CAV positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3WF plan-1 CAF 0.020 -3WF plan-1 CAG 0.020 -3WF plan-1 CAH 0.020 -3WF plan-1 CAI 0.020 -3WF plan-1 CAO 0.020 -3WF plan-1 CAP 0.020 -3WF plan-1 CAQ 0.020 -3WF plan-1 CAR 0.020 -3WF plan-1 H10 0.020 -3WF plan-1 H12 0.020 -3WF plan-1 H9 0.020 -3WF plan-1 OAC 0.020 +3WF plan-1 CAF 0.020 +3WF plan-1 CAG 0.020 +3WF plan-1 CAH 0.020 +3WF plan-1 CAI 0.020 +3WF plan-1 CAO 0.020 +3WF plan-1 CAP 0.020 +3WF plan-1 CAQ 0.020 +3WF plan-1 CAR 0.020 +3WF plan-1 H10 0.020 +3WF plan-1 H12 0.020 +3WF plan-1 H9 0.020 +3WF plan-1 OAC 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3WF ring-1 CAQ YES +3WF ring-1 CAG YES +3WF ring-1 CAF YES +3WF ring-1 CAO YES +3WF ring-1 CAH YES +3WF ring-1 CAP YES +3WF ring-2 CAR NO +3WF ring-2 CAQ NO +3WF ring-2 CAP NO +3WF ring-2 CAI NO +3WF ring-2 CAJ NO +3WF ring-2 CAS NO +3WF ring-3 CAV NO +3WF ring-3 CAN NO +3WF ring-3 CAK NO +3WF ring-3 CAR NO +3WF ring-3 CAS NO +3WF ring-3 CAT NO +3WF ring-4 CAV NO +3WF ring-4 CAT NO +3WF ring-4 CAL NO +3WF ring-4 CAM NO +3WF ring-4 CAU NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3WF SMILES ACDLabs 12.01 Oc1cc4c(cc1)C3CCC2(C(CCC2(C#C)O)C3CC4)C -3WF InChI InChI 1.03 InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1 -3WF InChIKey InChI 1.03 BFPYWIDHMRZLRN-SLHNCBLASA-N -3WF SMILES_CANONICAL CACTVS 3.385 C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C -3WF SMILES CACTVS 3.385 C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[C]2(O)C#C -3WF SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(C#C)O)O -3WF SMILES "OpenEye OEToolkits" 1.9.2 CC12CCC3c4ccc(cc4CCC3C1CCC2(C#C)O)O +3WF SMILES ACDLabs 12.01 "Oc1cc4c(cc1)C3CCC2(C(CCC2(C#C)O)C3CC4)C" +3WF InChI InChI 1.03 "InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1" +3WF InChIKey InChI 1.03 BFPYWIDHMRZLRN-SLHNCBLASA-N +3WF SMILES_CANONICAL CACTVS 3.385 "C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C" +3WF SMILES CACTVS 3.385 "C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[C]2(O)C#C" +3WF SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(C#C)O)O" +3WF SMILES "OpenEye OEToolkits" 1.9.2 "CC12CCC3c4ccc(cc4CCC3C1CCC2(C#C)O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3WF acedrg 243 "dictionary generator" -3WF acedrg_database 11 "data source" -3WF rdkit 2017.03.2 "Chemoinformatics tool" -3WF refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3WF acedrg 326 "dictionary generator" +3WF acedrg_database 12 "data source" +3WF rdkit 2023.03.3 "Chemoinformatics tool" +3WF servalcat 0.4.120 'optimization tool' diff --git a/3/3X7.cif b/3/3X7.cif index 7cc9dd625..e7fc0d54e 100644 --- a/3/3X7.cif +++ b/3/3X7.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,131 +7,187 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3X7 3X7 "3-[4-(piperidin-1-ylmethyl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile" NON-POLYMER 49 28 . -# +3X7 3X7 "3-[4-(piperidin-1-ylmethyl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile" NON-POLYMER 49 28 . + data_comp_3X7 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3X7 N5 N NSP 0 9.177 5.399 15.807 -3X7 C18 C CSP 0 8.655 6.238 16.394 -3X7 C6 C CR6 0 8.001 7.325 17.092 -3X7 N2 N NRD6 0 8.765 8.406 17.391 -3X7 C7 C CR16 0 8.218 9.458 18.043 -3X7 C3 C CR56 0 6.883 9.456 18.414 -3X7 C5 C CR16 0 6.655 7.257 17.435 -3X7 C2 C CR56 0 6.079 8.335 18.107 -3X7 C1 C CR56 0 4.767 8.630 18.613 -3X7 C10 C CR16 0 3.555 7.951 18.630 -3X7 C9 C CR6 0 2.459 8.569 19.228 -3X7 C8 C CR16 0 2.629 9.864 19.795 -3X7 N3 N NRD6 0 3.787 10.527 19.786 -3X7 C4 C CR56 0 4.834 9.919 19.205 -3X7 N1 N NR5 0 6.109 10.393 19.075 -3X7 C14 C CR6 0 1.139 7.885 19.272 -3X7 C13 C CR16 0 0.584 7.313 18.128 -3X7 C12 C CR16 0 -0.649 6.676 18.168 -3X7 C15 C CR16 0 0.414 7.795 20.459 -3X7 C16 C CR16 0 -0.820 7.160 20.503 -3X7 C11 C CR6 0 -1.365 6.582 19.359 -3X7 C17 C CH2 0 -2.712 5.895 19.402 -3X7 N4 N NT 0 -2.686 4.459 19.724 -3X7 C23 C CH2 0 -1.949 3.659 18.738 -3X7 C22 C CH2 0 -2.138 2.177 19.003 -3X7 C21 C CH2 0 -1.720 1.814 20.417 -3X7 C20 C CH2 0 -2.400 2.717 21.430 -3X7 C19 C CH2 0 -2.200 4.181 21.080 -3X7 H1 H H 0 8.772 10.203 18.241 -3X7 H2 H H 0 6.137 6.499 17.221 -3X7 H3 H H 0 3.475 7.090 18.243 -3X7 H4 H H 0 1.884 10.271 20.195 -3X7 H5 H H 0 6.393 11.166 19.362 -3X7 H6 H H 0 1.054 7.360 17.312 -3X7 H7 H H 0 -1.002 6.296 17.381 -3X7 H8 H H 0 0.768 8.174 21.247 -3X7 H9 H H 0 -1.288 7.111 21.320 -3X7 H10 H H 0 -3.145 6.007 18.528 -3X7 H11 H H 0 -3.273 6.351 20.066 -3X7 H13 H H 0 -2.267 3.874 17.843 -3X7 H14 H H 0 -1.002 3.874 18.784 -3X7 H15 H H 0 -1.604 1.662 18.363 -3X7 H16 H H 0 -3.080 1.941 18.871 -3X7 H17 H H 0 -0.746 1.900 20.503 -3X7 H18 H H 0 -1.958 0.880 20.599 -3X7 H19 H H 0 -2.033 2.543 22.321 -3X7 H20 H H 0 -3.360 2.517 21.452 -3X7 H21 H H 0 -2.680 4.737 21.718 -3X7 H22 H H 0 -1.254 4.397 21.140 +3X7 N5 N5 N NSP 0 9.225 5.813 15.319 +3X7 C18 C18 C CSP 0 8.714 6.583 15.991 +3X7 C6 C6 C CR6 0 8.066 7.563 16.846 +3X7 N2 N2 N N20 0 8.821 8.594 17.279 +3X7 C7 C7 C CR16 0 8.288 9.530 18.068 +3X7 C3 C3 C CR56 0 6.960 9.471 18.459 +3X7 C5 C5 C CR16 0 6.725 7.436 17.195 +3X7 C2 C2 C CR56 0 6.155 8.403 18.016 +3X7 C1 C1 C CR56 0 4.843 8.607 18.576 +3X7 C10 C10 C CR16 0 3.618 7.948 18.532 +3X7 C9 C9 C CR6 0 2.539 8.445 19.260 +3X7 C8 C8 C CR16 0 2.768 9.682 19.955 +3X7 N3 N3 N N20 0 3.912 10.336 20.015 +3X7 C4 C4 C CR56 0 4.927 9.797 19.331 +3X7 N1 N1 N NH1 0 6.196 10.304 19.252 +3X7 C14 C14 C CR6 0 1.170 7.810 19.245 +3X7 C13 C13 C CR16 0 0.722 7.053 18.160 +3X7 C12 C12 C CR16 0 -0.528 6.457 18.153 +3X7 C15 C15 C CR16 0 0.331 7.852 20.361 +3X7 C16 C16 C CR16 0 -0.916 7.250 20.360 +3X7 C11 C11 C CR6 0 -1.358 6.515 19.266 +3X7 C17 C17 C CH2 0 -2.726 5.864 19.263 +3X7 N4 N4 N N30 0 -2.858 4.451 19.711 +3X7 C23 C23 C CH2 0 -2.199 3.486 18.802 +3X7 C22 C22 C CH2 0 -2.495 2.043 19.204 +3X7 C21 C21 C CH2 0 -2.139 1.775 20.664 +3X7 C20 C20 C CH2 0 -2.755 2.821 21.588 +3X7 C19 C19 C CH2 0 -2.454 4.243 21.120 +3X7 H1 H1 H H 0 8.858 10.235 18.347 +3X7 H2 H2 H H 0 6.215 6.704 16.879 +3X7 H3 H3 H H 0 3.535 7.125 18.037 +3X7 H4 H4 H H 0 2.056 10.046 20.428 +3X7 H5 H5 H H 0 6.487 11.058 19.657 +3X7 H6 H6 H H 0 1.257 6.990 17.386 +3X7 H7 H7 H H 0 -0.805 5.972 17.392 +3X7 H8 H8 H H 0 0.602 8.331 21.127 +3X7 H9 H9 H H 0 -1.462 7.315 21.127 +3X7 H10 H10 H H 0 -3.104 5.938 18.358 +3X7 H11 H11 H H 0 -3.336 6.415 19.803 +3X7 H13 H13 H H 0 -2.518 3.631 17.892 +3X7 H14 H14 H H 0 -1.234 3.632 18.808 +3X7 H15 H15 H H 0 -1.981 1.437 18.629 +3X7 H16 H16 H H 0 -3.447 1.856 19.061 +3X7 H17 H17 H H 0 -1.165 1.781 20.768 +3X7 H18 H18 H H 0 -2.462 0.887 20.918 +3X7 H19 H19 H H 0 -2.402 2.699 22.496 +3X7 H20 H20 H H 0 -3.727 2.691 21.625 +3X7 H21 H21 H H 0 -2.936 4.870 21.691 +3X7 H22 H22 H H 0 -1.499 4.420 21.222 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3X7 N5 N(CC[6a]) +3X7 C18 C(C[6a]C[6a]N[6a])(N) +3X7 C6 C[6a](C[6a]C[5a,6a]H)(N[6a]C[6a])(CN){1|H<1>,2|C<3>} +3X7 N2 N[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C){1|C<3>,1|H<1>,1|N<3>} +3X7 C7 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(H){1|C<2>,1|H<1>,3|C<3>} +3X7 C3 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]N[6a]H){1|H<1>,1|N<2>,2|C<3>} +3X7 C5 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]N[6a]C)(H){1|N<3>,3|C<3>} +3X7 C2 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<2>,1|C<3>,2|N<2>,3|H<1>} +3X7 C1 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H){2|H<1>,4|C<3>} +3X7 C10 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]2)(H){1|H<1>,1|N<2>,1|N<3>,4|C<3>} +3X7 C9 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]2)(C[6a]N[6a]H){2|H<1>,4|C<3>} +3X7 C8 C[6a](N[6a]C[5a,6a])(C[6a]C[6a]2)(H){1|H<1>,1|N<3>,3|C<3>} +3X7 N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H){1|H<1>,4|C<3>} +3X7 C4 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a]){2|H<1>,3|C<3>} +3X7 N1 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H){1|H<1>,1|N<2>,3|C<3>} +3X7 C14 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|N<2>,2|C<3>,4|H<1>} +3X7 C13 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +3X7 C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +3X7 C15 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +3X7 C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +3X7 C11 C[6a](C[6a]C[6a]H)2(CN[6]HH){1|C<3>,2|H<1>} +3X7 C17 C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +3X7 N4 N[6](C[6]C[6]HH)2(CC[6a]HH){1|C<4>,4|H<1>} +3X7 C23 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +3X7 C22 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +3X7 C21 C[6](C[6]C[6]HH)2(H)2{1|N<3>,4|H<1>} +3X7 C20 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +3X7 C19 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +3X7 H1 H(C[6a]C[5a,6a]N[6a]) +3X7 H2 H(C[6a]C[5a,6a]C[6a]) +3X7 H3 H(C[6a]C[5a,6a]C[6a]) +3X7 H4 H(C[6a]C[6a]N[6a]) +3X7 H5 H(N[5a]C[5a,6a]2) +3X7 H6 H(C[6a]C[6a]2) +3X7 H7 H(C[6a]C[6a]2) +3X7 H8 H(C[6a]C[6a]2) +3X7 H9 H(C[6a]C[6a]2) +3X7 H10 H(CC[6a]N[6]H) +3X7 H11 H(CC[6a]N[6]H) +3X7 H13 H(C[6]C[6]N[6]H) +3X7 H14 H(C[6]C[6]N[6]H) +3X7 H15 H(C[6]C[6]2H) +3X7 H16 H(C[6]C[6]2H) +3X7 H17 H(C[6]C[6]2H) +3X7 H18 H(C[6]C[6]2H) +3X7 H19 H(C[6]C[6]2H) +3X7 H20 H(C[6]C[6]2H) +3X7 H21 H(C[6]C[6]N[6]H) +3X7 H22 H(C[6]C[6]N[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3X7 N5 C18 TRIPLE n 1.149 0.0200 1.149 0.0200 -3X7 C18 C6 SINGLE n 1.449 0.0100 1.449 0.0100 -3X7 C6 C5 DOUBLE y 1.386 0.0100 1.386 0.0100 -3X7 C6 N2 SINGLE y 1.343 0.0145 1.343 0.0145 -3X7 C5 C2 SINGLE y 1.394 0.0100 1.394 0.0100 -3X7 N2 C7 DOUBLE y 1.333 0.0178 1.333 0.0178 -3X7 C3 C2 DOUBLE y 1.414 0.0100 1.414 0.0100 -3X7 C2 C1 SINGLE y 1.440 0.0100 1.440 0.0100 -3X7 C13 C12 DOUBLE y 1.385 0.0100 1.385 0.0100 -3X7 C12 C11 SINGLE y 1.389 0.0102 1.389 0.0102 -3X7 C7 C3 SINGLE y 1.383 0.0100 1.383 0.0100 -3X7 C14 C13 SINGLE y 1.390 0.0100 1.390 0.0100 -3X7 C3 N1 SINGLE y 1.381 0.0100 1.381 0.0100 -3X7 C1 C10 DOUBLE y 1.390 0.0100 1.390 0.0100 -3X7 C10 C9 SINGLE y 1.391 0.0108 1.391 0.0108 -3X7 C1 C4 SINGLE y 1.417 0.0193 1.417 0.0193 -3X7 C23 C22 SINGLE n 1.513 0.0163 1.513 0.0163 -3X7 N4 C23 SINGLE n 1.463 0.0120 1.463 0.0120 -3X7 C11 C17 SINGLE n 1.509 0.0100 1.509 0.0100 -3X7 C17 N4 SINGLE n 1.465 0.0100 1.465 0.0100 -3X7 C22 C21 SINGLE n 1.515 0.0113 1.515 0.0113 -3X7 C16 C11 DOUBLE y 1.389 0.0102 1.389 0.0102 -3X7 C9 C14 SINGLE n 1.487 0.0100 1.487 0.0100 -3X7 C14 C15 DOUBLE y 1.390 0.0100 1.390 0.0100 -3X7 C9 C8 DOUBLE y 1.412 0.0136 1.412 0.0136 -3X7 C4 N1 SINGLE y 1.364 0.0105 1.364 0.0105 -3X7 N3 C4 DOUBLE y 1.337 0.0100 1.337 0.0100 -3X7 N4 C19 SINGLE n 1.463 0.0120 1.463 0.0120 -3X7 C8 N3 SINGLE y 1.321 0.0127 1.321 0.0127 -3X7 C15 C16 SINGLE y 1.385 0.0100 1.385 0.0100 -3X7 C21 C20 SINGLE n 1.515 0.0113 1.515 0.0113 -3X7 C20 C19 SINGLE n 1.513 0.0163 1.513 0.0163 -3X7 C7 H1 SINGLE n 1.082 0.0130 0.950 0.0200 -3X7 C5 H2 SINGLE n 1.082 0.0130 0.943 0.0169 -3X7 C10 H3 SINGLE n 1.082 0.0130 0.947 0.0200 -3X7 C8 H4 SINGLE n 1.082 0.0130 0.939 0.0108 -3X7 N1 H5 SINGLE n 1.016 0.0100 0.872 0.0163 -3X7 C13 H6 SINGLE n 1.082 0.0130 0.943 0.0170 -3X7 C12 H7 SINGLE n 1.082 0.0130 0.943 0.0173 -3X7 C15 H8 SINGLE n 1.082 0.0130 0.943 0.0170 -3X7 C16 H9 SINGLE n 1.082 0.0130 0.943 0.0173 -3X7 C17 H10 SINGLE n 1.089 0.0100 0.982 0.0103 -3X7 C17 H11 SINGLE n 1.089 0.0100 0.982 0.0103 -3X7 C23 H13 SINGLE n 1.089 0.0100 0.973 0.0129 -3X7 C23 H14 SINGLE n 1.089 0.0100 0.973 0.0129 -3X7 C22 H15 SINGLE n 1.089 0.0100 0.980 0.0120 -3X7 C22 H16 SINGLE n 1.089 0.0100 0.980 0.0120 -3X7 C21 H17 SINGLE n 1.089 0.0100 0.981 0.0121 -3X7 C21 H18 SINGLE n 1.089 0.0100 0.981 0.0121 -3X7 C20 H19 SINGLE n 1.089 0.0100 0.980 0.0120 -3X7 C20 H20 SINGLE n 1.089 0.0100 0.980 0.0120 -3X7 C19 H21 SINGLE n 1.089 0.0100 0.973 0.0129 -3X7 C19 H22 SINGLE n 1.089 0.0100 0.973 0.0129 +3X7 N5 C18 TRIPLE n 1.143 0.0100 1.143 0.0100 +3X7 C18 C6 SINGLE n 1.453 0.0100 1.453 0.0100 +3X7 C6 C5 DOUBLE y 1.391 0.0111 1.391 0.0111 +3X7 C6 N2 SINGLE y 1.347 0.0103 1.347 0.0103 +3X7 C5 C2 SINGLE y 1.393 0.0106 1.393 0.0106 +3X7 N2 C7 DOUBLE y 1.332 0.0137 1.332 0.0137 +3X7 C3 C2 DOUBLE y 1.412 0.0100 1.412 0.0100 +3X7 C2 C1 SINGLE y 1.442 0.0100 1.442 0.0100 +3X7 C13 C12 DOUBLE y 1.385 0.0100 1.385 0.0100 +3X7 C12 C11 SINGLE y 1.390 0.0115 1.390 0.0115 +3X7 C7 C3 SINGLE y 1.386 0.0100 1.386 0.0100 +3X7 C14 C13 SINGLE y 1.391 0.0100 1.391 0.0100 +3X7 C3 N1 SINGLE y 1.381 0.0100 1.381 0.0100 +3X7 C1 C10 DOUBLE y 1.392 0.0105 1.392 0.0105 +3X7 C10 C9 SINGLE y 1.389 0.0100 1.389 0.0100 +3X7 C1 C4 SINGLE y 1.411 0.0100 1.411 0.0100 +3X7 C23 C22 SINGLE n 1.519 0.0124 1.519 0.0124 +3X7 N4 C23 SINGLE n 1.463 0.0100 1.463 0.0100 +3X7 C11 C17 SINGLE n 1.506 0.0100 1.506 0.0100 +3X7 C17 N4 SINGLE n 1.467 0.0103 1.467 0.0103 +3X7 C22 C21 SINGLE n 1.517 0.0127 1.517 0.0127 +3X7 C16 C11 DOUBLE y 1.390 0.0115 1.390 0.0115 +3X7 C9 C14 SINGLE n 1.486 0.0128 1.486 0.0128 +3X7 C14 C15 DOUBLE y 1.391 0.0100 1.391 0.0100 +3X7 C9 C8 DOUBLE y 1.419 0.0200 1.419 0.0200 +3X7 C4 N1 SINGLE y 1.367 0.0100 1.367 0.0100 +3X7 N3 C4 DOUBLE y 1.338 0.0100 1.338 0.0100 +3X7 N4 C19 SINGLE n 1.463 0.0100 1.463 0.0100 +3X7 C8 N3 SINGLE y 1.318 0.0182 1.318 0.0182 +3X7 C15 C16 SINGLE y 1.385 0.0100 1.385 0.0100 +3X7 C21 C20 SINGLE n 1.517 0.0127 1.517 0.0127 +3X7 C20 C19 SINGLE n 1.519 0.0124 1.519 0.0124 +3X7 C7 H1 SINGLE n 1.085 0.0150 0.949 0.0200 +3X7 C5 H2 SINGLE n 1.085 0.0150 0.946 0.0196 +3X7 C10 H3 SINGLE n 1.085 0.0150 0.965 0.0200 +3X7 C8 H4 SINGLE n 1.085 0.0150 0.930 0.0100 +3X7 N1 H5 SINGLE n 1.013 0.0120 0.904 0.0200 +3X7 C13 H6 SINGLE n 1.085 0.0150 0.944 0.0150 +3X7 C12 H7 SINGLE n 1.085 0.0150 0.944 0.0143 +3X7 C15 H8 SINGLE n 1.085 0.0150 0.944 0.0150 +3X7 C16 H9 SINGLE n 1.085 0.0150 0.944 0.0143 +3X7 C17 H10 SINGLE n 1.092 0.0100 0.982 0.0141 +3X7 C17 H11 SINGLE n 1.092 0.0100 0.982 0.0141 +3X7 C23 H13 SINGLE n 1.092 0.0100 0.973 0.0187 +3X7 C23 H14 SINGLE n 1.092 0.0100 0.973 0.0187 +3X7 C22 H15 SINGLE n 1.092 0.0100 0.981 0.0167 +3X7 C22 H16 SINGLE n 1.092 0.0100 0.981 0.0167 +3X7 C21 H17 SINGLE n 1.092 0.0100 0.979 0.0131 +3X7 C21 H18 SINGLE n 1.092 0.0100 0.979 0.0131 +3X7 C20 H19 SINGLE n 1.092 0.0100 0.981 0.0167 +3X7 C20 H20 SINGLE n 1.092 0.0100 0.981 0.0167 +3X7 C19 H21 SINGLE n 1.092 0.0100 0.973 0.0187 +3X7 C19 H22 SINGLE n 1.092 0.0100 0.973 0.0187 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -140,99 +195,100 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3X7 N5 C18 C6 177.968 1.50 -3X7 C18 C6 C5 121.438 1.50 -3X7 C18 C6 N2 116.837 1.50 -3X7 C5 C6 N2 121.725 1.50 -3X7 C6 N2 C7 118.369 1.50 -3X7 N2 C7 C3 120.856 1.50 -3X7 N2 C7 H1 118.466 1.50 -3X7 C3 C7 H1 120.678 2.35 -3X7 C2 C3 C7 120.220 1.50 -3X7 C2 C3 N1 108.786 1.50 -3X7 C7 C3 N1 130.994 1.50 -3X7 C6 C5 C2 119.389 1.50 -3X7 C6 C5 H2 120.692 1.50 -3X7 C2 C5 H2 119.919 1.50 -3X7 C5 C2 C3 119.442 1.50 -3X7 C5 C2 C1 133.433 1.50 -3X7 C3 C2 C1 107.126 1.50 -3X7 C2 C1 C10 132.953 1.50 -3X7 C2 C1 C4 106.969 1.50 -3X7 C10 C1 C4 120.079 1.84 -3X7 C1 C10 C9 119.551 1.50 -3X7 C1 C10 H3 120.225 1.50 -3X7 C9 C10 H3 120.224 1.50 -3X7 C10 C9 C14 120.214 1.77 -3X7 C10 C9 C8 118.980 1.51 -3X7 C14 C9 C8 120.806 1.79 -3X7 C9 C8 N3 122.354 1.50 -3X7 C9 C8 H4 118.574 1.50 -3X7 N3 C8 H4 119.072 1.50 -3X7 C4 N3 C8 114.902 1.50 -3X7 C1 C4 N1 108.274 1.50 -3X7 C1 C4 N3 124.134 1.50 -3X7 N1 C4 N3 127.592 1.68 -3X7 C3 N1 C4 108.846 1.50 -3X7 C3 N1 H5 125.479 1.53 -3X7 C4 N1 H5 125.675 1.50 -3X7 C13 C14 C9 121.172 1.52 -3X7 C13 C14 C15 117.656 1.50 -3X7 C9 C14 C15 121.172 1.52 -3X7 C12 C13 C14 121.158 1.50 -3X7 C12 C13 H6 119.413 1.50 -3X7 C14 C13 H6 119.429 1.50 -3X7 C13 C12 C11 120.784 1.50 -3X7 C13 C12 H7 119.546 1.50 -3X7 C11 C12 H7 119.671 1.50 -3X7 C14 C15 C16 121.158 1.50 -3X7 C14 C15 H8 119.429 1.50 -3X7 C16 C15 H8 119.413 1.50 -3X7 C11 C16 C15 120.784 1.50 -3X7 C11 C16 H9 119.671 1.50 -3X7 C15 C16 H9 119.546 1.50 -3X7 C12 C11 C17 120.770 1.50 -3X7 C12 C11 C16 118.460 1.50 -3X7 C17 C11 C16 120.770 1.50 -3X7 C11 C17 N4 113.287 1.50 -3X7 C11 C17 H10 109.108 1.50 -3X7 C11 C17 H11 109.108 1.50 -3X7 N4 C17 H10 108.958 1.50 -3X7 N4 C17 H11 108.958 1.50 -3X7 H10 C17 H11 107.841 1.50 -3X7 C23 N4 C17 110.624 1.50 -3X7 C23 N4 C19 109.879 1.50 -3X7 C17 N4 C19 110.624 1.50 -3X7 C22 C23 N4 111.143 1.50 -3X7 C22 C23 H13 109.566 1.50 -3X7 C22 C23 H14 109.566 1.50 -3X7 N4 C23 H13 109.373 1.50 -3X7 N4 C23 H14 109.373 1.50 -3X7 H13 C23 H14 108.159 1.50 -3X7 C23 C22 C21 111.021 1.50 -3X7 C23 C22 H15 109.380 1.50 -3X7 C23 C22 H16 109.380 1.50 -3X7 C21 C22 H15 109.453 1.50 -3X7 C21 C22 H16 109.453 1.50 -3X7 H15 C22 H16 108.022 1.50 -3X7 C22 C21 C20 110.168 1.50 -3X7 C22 C21 H17 109.613 1.50 -3X7 C22 C21 H18 109.613 1.50 -3X7 C20 C21 H17 109.613 1.50 -3X7 C20 C21 H18 109.613 1.50 -3X7 H17 C21 H18 108.036 1.50 -3X7 C21 C20 C19 111.021 1.50 -3X7 C21 C20 H19 109.453 1.50 -3X7 C21 C20 H20 109.453 1.50 -3X7 C19 C20 H19 109.380 1.50 -3X7 C19 C20 H20 109.380 1.50 -3X7 H19 C20 H20 108.022 1.50 -3X7 N4 C19 C20 111.143 1.50 -3X7 N4 C19 H21 109.373 1.50 -3X7 N4 C19 H22 109.373 1.50 -3X7 C20 C19 H21 109.566 1.50 -3X7 C20 C19 H22 109.566 1.50 -3X7 H21 C19 H22 108.159 1.50 +3X7 N5 C18 C6 180.000 3.00 +3X7 C18 C6 C5 121.128 1.50 +3X7 C18 C6 N2 117.313 2.86 +3X7 C5 C6 N2 121.559 2.00 +3X7 C6 N2 C7 118.398 2.29 +3X7 N2 C7 C3 121.226 1.50 +3X7 N2 C7 H1 117.159 3.00 +3X7 C3 C7 H1 121.615 3.00 +3X7 C2 C3 C7 119.893 1.50 +3X7 C2 C3 N1 108.719 1.50 +3X7 C7 C3 N1 131.388 1.50 +3X7 C6 C5 C2 119.428 1.73 +3X7 C6 C5 H2 120.309 1.50 +3X7 C2 C5 H2 120.263 3.00 +3X7 C5 C2 C3 119.496 1.50 +3X7 C5 C2 C1 133.505 2.10 +3X7 C3 C2 C1 107.000 1.50 +3X7 C2 C1 C10 136.572 2.10 +3X7 C2 C1 C4 105.968 1.50 +3X7 C10 C1 C4 117.460 1.50 +3X7 C1 C10 C9 119.534 1.50 +3X7 C1 C10 H3 120.289 1.50 +3X7 C9 C10 H3 120.176 1.50 +3X7 C10 C9 C14 121.837 2.02 +3X7 C10 C9 C8 118.205 1.50 +3X7 C14 C9 C8 119.958 1.50 +3X7 C9 C8 N3 125.619 1.50 +3X7 C9 C8 H4 117.169 1.50 +3X7 N3 C8 H4 117.212 1.50 +3X7 C4 N3 C8 114.956 1.50 +3X7 C1 C4 N1 109.640 1.50 +3X7 C1 C4 N3 124.226 1.50 +3X7 N1 C4 N3 126.134 1.50 +3X7 C3 N1 C4 108.674 1.50 +3X7 C3 N1 H5 125.695 2.61 +3X7 C4 N1 H5 125.631 1.50 +3X7 C13 C14 C9 121.151 1.50 +3X7 C13 C14 C15 117.698 1.50 +3X7 C9 C14 C15 121.151 1.50 +3X7 C12 C13 C14 121.106 1.50 +3X7 C12 C13 H6 119.435 1.50 +3X7 C14 C13 H6 119.458 1.50 +3X7 C13 C12 C11 120.770 1.50 +3X7 C13 C12 H7 119.562 1.50 +3X7 C11 C12 H7 119.668 1.50 +3X7 C14 C15 C16 121.106 1.50 +3X7 C14 C15 H8 119.458 1.50 +3X7 C16 C15 H8 119.435 1.50 +3X7 C11 C16 C15 120.770 1.50 +3X7 C11 C16 H9 119.668 1.50 +3X7 C15 C16 H9 119.562 1.50 +3X7 C12 C11 C17 120.725 1.61 +3X7 C12 C11 C16 118.550 1.50 +3X7 C17 C11 C16 120.725 1.61 +3X7 C11 C17 N4 113.381 1.82 +3X7 C11 C17 H10 109.210 1.50 +3X7 C11 C17 H11 109.210 1.50 +3X7 N4 C17 H10 108.907 1.50 +3X7 N4 C17 H11 108.907 1.50 +3X7 H10 C17 H11 107.874 3.00 +3X7 C23 N4 C17 110.531 1.50 +3X7 C23 N4 C19 109.985 1.50 +3X7 C17 N4 C19 110.531 1.50 +3X7 C22 C23 N4 111.174 1.50 +3X7 C22 C23 H13 109.570 1.50 +3X7 C22 C23 H14 109.570 1.50 +3X7 N4 C23 H13 109.362 1.50 +3X7 N4 C23 H14 109.362 1.50 +3X7 H13 C23 H14 108.220 1.50 +3X7 C23 C22 C21 111.106 1.50 +3X7 C23 C22 H15 109.342 1.50 +3X7 C23 C22 H16 109.342 1.50 +3X7 C21 C22 H15 109.441 1.50 +3X7 C21 C22 H16 109.441 1.50 +3X7 H15 C22 H16 107.996 1.76 +3X7 C22 C21 C20 110.188 1.50 +3X7 C22 C21 H17 109.593 1.50 +3X7 C22 C21 H18 109.593 1.50 +3X7 C20 C21 H17 109.593 1.50 +3X7 C20 C21 H18 109.593 1.50 +3X7 H17 C21 H18 108.037 1.50 +3X7 C21 C20 C19 111.106 1.50 +3X7 C21 C20 H19 109.441 1.50 +3X7 C21 C20 H20 109.441 1.50 +3X7 C19 C20 H19 109.342 1.50 +3X7 C19 C20 H20 109.342 1.50 +3X7 H19 C20 H20 107.996 1.76 +3X7 N4 C19 C20 111.174 1.50 +3X7 N4 C19 H21 109.362 1.50 +3X7 N4 C19 H22 109.362 1.50 +3X7 C20 C19 H21 109.570 1.50 +3X7 C20 C19 H22 109.570 1.50 +3X7 H21 C19 H22 108.220 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -243,37 +299,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3X7 const_sp2_sp2_9 N3 C8 C9 C10 0.000 5.0 2 -3X7 sp2_sp2_1 C13 C14 C9 C10 180.000 5.0 2 -3X7 const_13 C9 C8 N3 C4 0.000 10.0 2 -3X7 const_15 C1 C4 N3 C8 0.000 10.0 2 -3X7 const_49 C1 C4 N1 C3 0.000 10.0 2 -3X7 const_18 C12 C13 C14 C9 180.000 10.0 2 -3X7 const_73 C13 C14 C15 C16 0.000 10.0 2 -3X7 const_21 C11 C12 C13 C14 0.000 10.0 2 -3X7 const_27 C17 C11 C12 C13 180.000 10.0 2 -3X7 const_33 C14 C15 C16 C11 0.000 10.0 2 -3X7 const_31 C17 C11 C16 C15 180.000 10.0 2 -3X7 other_tor_1 N5 C18 C6 C5 90.000 10.0 1 -3X7 sp2_sp3_2 C12 C11 C17 N4 -90.000 10.0 6 -3X7 sp3_sp3_44 C11 C17 N4 C23 -60.000 10.0 3 -3X7 sp3_sp3_2 C22 C23 N4 C17 180.000 10.0 3 -3X7 sp3_sp3_50 C20 C19 N4 C17 -60.000 10.0 3 -3X7 sp3_sp3_7 C21 C22 C23 N4 -60.000 10.0 3 -3X7 sp3_sp3_16 C20 C21 C22 C23 60.000 10.0 3 -3X7 sp3_sp3_25 C19 C20 C21 C22 -60.000 10.0 3 -3X7 sp3_sp3_34 N4 C19 C20 C21 60.000 10.0 3 -3X7 const_68 C18 C6 N2 C7 180.000 10.0 2 -3X7 const_54 C2 C5 C6 C18 180.000 10.0 2 -3X7 const_65 C3 C7 N2 C6 0.000 10.0 2 -3X7 const_61 C2 C3 C7 N2 0.000 10.0 2 -3X7 const_69 C2 C3 N1 C4 0.000 10.0 2 -3X7 const_37 C5 C2 C3 C7 0.000 10.0 2 -3X7 const_57 C3 C2 C5 C6 0.000 10.0 2 -3X7 const_44 C10 C1 C2 C5 0.000 10.0 2 -3X7 const_45 C2 C1 C4 N1 0.000 10.0 2 -3X7 const_sp2_sp2_3 C2 C1 C10 C9 180.000 5.0 2 -3X7 const_sp2_sp2_6 C1 C10 C9 C14 180.000 5.0 2 +3X7 const_0 N3 C8 C9 C10 0.000 0.0 1 +3X7 sp2_sp2_1 C13 C14 C9 C10 180.000 5.0 2 +3X7 const_1 C9 C8 N3 C4 0.000 0.0 1 +3X7 const_2 C1 C4 N3 C8 0.000 0.0 1 +3X7 const_3 C1 C4 N1 C3 0.000 0.0 1 +3X7 const_4 C12 C13 C14 C9 180.000 0.0 1 +3X7 const_5 C13 C14 C15 C16 0.000 0.0 1 +3X7 const_6 C11 C12 C13 C14 0.000 0.0 1 +3X7 const_7 C17 C11 C12 C13 180.000 0.0 1 +3X7 const_8 C14 C15 C16 C11 0.000 0.0 1 +3X7 const_9 C17 C11 C16 C15 180.000 0.0 1 +3X7 sp2_sp3_1 C12 C11 C17 N4 -90.000 20.0 6 +3X7 sp3_sp3_1 C11 C17 N4 C23 -60.000 10.0 3 +3X7 sp3_sp3_2 C22 C23 N4 C17 180.000 10.0 3 +3X7 sp3_sp3_3 C20 C19 N4 C17 -60.000 10.0 3 +3X7 sp3_sp3_4 C21 C22 C23 N4 -60.000 10.0 3 +3X7 sp3_sp3_5 C20 C21 C22 C23 60.000 10.0 3 +3X7 sp3_sp3_6 C19 C20 C21 C22 -60.000 10.0 3 +3X7 sp3_sp3_7 N4 C19 C20 C21 60.000 10.0 3 +3X7 const_10 C18 C6 N2 C7 180.000 0.0 1 +3X7 const_11 C2 C5 C6 C18 180.000 0.0 1 +3X7 const_12 C3 C7 N2 C6 0.000 0.0 1 +3X7 const_13 C2 C3 C7 N2 0.000 0.0 1 +3X7 const_14 C2 C3 N1 C4 0.000 0.0 1 +3X7 const_15 C5 C2 C3 C7 0.000 0.0 1 +3X7 const_16 C3 C2 C5 C6 0.000 0.0 1 +3X7 const_17 C10 C1 C2 C5 0.000 0.0 1 +3X7 const_18 C2 C1 C4 N1 0.000 0.0 1 +3X7 const_19 C2 C1 C10 C9 180.000 0.0 1 +3X7 const_20 C1 C10 C9 C14 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -282,63 +338,113 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -3X7 chir_1 N4 C17 C23 C19 both +3X7 chir_1 N4 C17 C23 C19 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3X7 plan-1 C1 0.020 -3X7 plan-1 C10 0.020 -3X7 plan-1 C14 0.020 -3X7 plan-1 C18 0.020 -3X7 plan-1 C2 0.020 -3X7 plan-1 C3 0.020 -3X7 plan-1 C4 0.020 -3X7 plan-1 C5 0.020 -3X7 plan-1 C6 0.020 -3X7 plan-1 C7 0.020 -3X7 plan-1 C8 0.020 -3X7 plan-1 C9 0.020 -3X7 plan-1 H1 0.020 -3X7 plan-1 H2 0.020 -3X7 plan-1 H3 0.020 -3X7 plan-1 H4 0.020 -3X7 plan-1 H5 0.020 -3X7 plan-1 N1 0.020 -3X7 plan-1 N2 0.020 -3X7 plan-1 N3 0.020 -3X7 plan-2 C11 0.020 -3X7 plan-2 C12 0.020 -3X7 plan-2 C13 0.020 -3X7 plan-2 C14 0.020 -3X7 plan-2 C15 0.020 -3X7 plan-2 C16 0.020 -3X7 plan-2 C17 0.020 -3X7 plan-2 C9 0.020 -3X7 plan-2 H6 0.020 -3X7 plan-2 H7 0.020 -3X7 plan-2 H8 0.020 -3X7 plan-2 H9 0.020 +3X7 plan-1 C1 0.020 +3X7 plan-1 C10 0.020 +3X7 plan-1 C14 0.020 +3X7 plan-1 C2 0.020 +3X7 plan-1 C4 0.020 +3X7 plan-1 C8 0.020 +3X7 plan-1 C9 0.020 +3X7 plan-1 H3 0.020 +3X7 plan-1 H4 0.020 +3X7 plan-1 N1 0.020 +3X7 plan-1 N3 0.020 +3X7 plan-2 C1 0.020 +3X7 plan-2 C10 0.020 +3X7 plan-2 C2 0.020 +3X7 plan-2 C3 0.020 +3X7 plan-2 C4 0.020 +3X7 plan-2 C5 0.020 +3X7 plan-2 C7 0.020 +3X7 plan-2 H5 0.020 +3X7 plan-2 N1 0.020 +3X7 plan-2 N3 0.020 +3X7 plan-3 C11 0.020 +3X7 plan-3 C12 0.020 +3X7 plan-3 C13 0.020 +3X7 plan-3 C14 0.020 +3X7 plan-3 C15 0.020 +3X7 plan-3 C16 0.020 +3X7 plan-3 C17 0.020 +3X7 plan-3 C9 0.020 +3X7 plan-3 H6 0.020 +3X7 plan-3 H7 0.020 +3X7 plan-3 H8 0.020 +3X7 plan-3 H9 0.020 +3X7 plan-4 C1 0.020 +3X7 plan-4 C18 0.020 +3X7 plan-4 C2 0.020 +3X7 plan-4 C3 0.020 +3X7 plan-4 C5 0.020 +3X7 plan-4 C6 0.020 +3X7 plan-4 C7 0.020 +3X7 plan-4 H1 0.020 +3X7 plan-4 H2 0.020 +3X7 plan-4 N1 0.020 +3X7 plan-4 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3X7 ring-1 C1 YES +3X7 ring-1 C10 YES +3X7 ring-1 C9 YES +3X7 ring-1 C8 YES +3X7 ring-1 N3 YES +3X7 ring-1 C4 YES +3X7 ring-2 C3 YES +3X7 ring-2 C2 YES +3X7 ring-2 C1 YES +3X7 ring-2 C4 YES +3X7 ring-2 N1 YES +3X7 ring-3 C14 YES +3X7 ring-3 C13 YES +3X7 ring-3 C12 YES +3X7 ring-3 C15 YES +3X7 ring-3 C16 YES +3X7 ring-3 C11 YES +3X7 ring-4 N4 NO +3X7 ring-4 C23 NO +3X7 ring-4 C22 NO +3X7 ring-4 C21 NO +3X7 ring-4 C20 NO +3X7 ring-4 C19 NO +3X7 ring-5 C6 YES +3X7 ring-5 N2 YES +3X7 ring-5 C7 YES +3X7 ring-5 C3 YES +3X7 ring-5 C5 YES +3X7 ring-5 C2 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3X7 SMILES ACDLabs 12.01 N#Cc5ncc2c(c1cc(cnc1n2)c3ccc(cc3)CN4CCCCC4)c5 -3X7 InChI InChI 1.03 InChI=1S/C23H21N5/c24-12-19-11-20-21-10-18(13-26-23(21)27-22(20)14-25-19)17-6-4-16(5-7-17)15-28-8-2-1-3-9-28/h4-7,10-11,13-14H,1-3,8-9,15H2,(H,26,27) -3X7 InChIKey InChI 1.03 PPYHOOZGDDPLKM-UHFFFAOYSA-N -3X7 SMILES_CANONICAL CACTVS 3.385 N#Cc1cc2c([nH]c3ncc(cc23)c4ccc(CN5CCCCC5)cc4)cn1 -3X7 SMILES CACTVS 3.385 N#Cc1cc2c([nH]c3ncc(cc23)c4ccc(CN5CCCCC5)cc4)cn1 -3X7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(ccc1CN2CCCCC2)c3cc4c5cc(ncc5[nH]c4nc3)C#N -3X7 SMILES "OpenEye OEToolkits" 1.7.6 c1cc(ccc1CN2CCCCC2)c3cc4c5cc(ncc5[nH]c4nc3)C#N +3X7 SMILES ACDLabs 12.01 "N#Cc5ncc2c(c1cc(cnc1n2)c3ccc(cc3)CN4CCCCC4)c5" +3X7 InChI InChI 1.03 "InChI=1S/C23H21N5/c24-12-19-11-20-21-10-18(13-26-23(21)27-22(20)14-25-19)17-6-4-16(5-7-17)15-28-8-2-1-3-9-28/h4-7,10-11,13-14H,1-3,8-9,15H2,(H,26,27)" +3X7 InChIKey InChI 1.03 PPYHOOZGDDPLKM-UHFFFAOYSA-N +3X7 SMILES_CANONICAL CACTVS 3.385 "N#Cc1cc2c([nH]c3ncc(cc23)c4ccc(CN5CCCCC5)cc4)cn1" +3X7 SMILES CACTVS 3.385 "N#Cc1cc2c([nH]c3ncc(cc23)c4ccc(CN5CCCCC5)cc4)cn1" +3X7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CN2CCCCC2)c3cc4c5cc(ncc5[nH]c4nc3)C#N" +3X7 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CN2CCCCC2)c3cc4c5cc(ncc5[nH]c4nc3)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3X7 acedrg 243 "dictionary generator" -3X7 acedrg_database 11 "data source" -3X7 rdkit 2017.03.2 "Chemoinformatics tool" -3X7 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3X7 acedrg 326 "dictionary generator" +3X7 acedrg_database 12 "data source" +3X7 rdkit 2023.03.3 "Chemoinformatics tool" +3X7 servalcat 0.4.120 'optimization tool' diff --git a/3/3XK.cif b/3/3XK.cif index 83c936475..a5f766d46 100644 --- a/3/3XK.cif +++ b/3/3XK.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,108 +7,153 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3XK 3XK "N-[3-(6-cyano-9H-pyrrolo[2,3-b:5,4-c']dipyridin-3-yl)phenyl]acetamide" NON-POLYMER 38 25 . -# +3XK 3XK "N-[3-(6-cyano-9H-pyrrolo[2,3-b:5,4-c']dipyridin-3-yl)phenyl]acetamide" NON-POLYMER 38 25 . + data_comp_3XK -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3XK C7 C CR56 0 6.170 8.306 18.179 -3XK C9 C CR6 0 7.989 7.170 17.109 -3XK N1 N NRD6 0 4.111 10.559 20.066 -3XK C2 C CR16 0 2.872 10.086 19.923 -3XK N2 N NR5 0 6.432 10.176 19.446 -3XK C10 C CR16 0 6.628 7.260 17.377 -3XK C4 C CR56 0 4.883 8.722 18.664 -3XK N3 N NRD6 0 8.879 8.067 17.601 -3XK N5 N NSP 0 8.961 5.286 15.605 -3XK C6 C CR56 0 7.104 9.235 18.687 -3XK C19 C CSP 0 8.524 6.107 16.284 -3XK C8 C CR16 0 8.448 9.087 18.379 -3XK C3 C CR56 0 5.096 9.888 19.447 -3XK C5 C CR16 0 3.587 8.240 18.524 -3XK C1 C CR6 0 2.555 8.926 19.160 -3XK C11 C CR6 0 1.151 8.452 19.040 -3XK C16 C CR16 0 0.356 8.280 20.176 -3XK C15 C CR6 0 -0.964 7.834 20.055 -3XK N4 N NH1 0 -1.771 7.658 21.205 -3XK C17 C C 0 -2.326 8.614 21.989 -3XK O1 O O 0 -2.659 9.717 21.568 -3XK C18 C CH3 0 -2.515 8.232 23.430 -3XK C14 C CR16 0 -1.497 7.559 18.794 -3XK C13 C CR16 0 -0.713 7.729 17.669 -3XK C12 C CR16 0 0.597 8.172 17.789 -3XK H1 H H 0 2.167 10.540 20.347 -3XK H2 H H 0 6.805 10.847 19.860 -3XK H3 H H 0 6.021 6.628 17.028 -3XK H4 H H 0 9.089 9.703 18.713 -3XK H5 H H 0 3.410 7.466 18.009 -3XK H6 H H 0 0.713 8.465 21.033 -3XK H7 H H 0 -1.933 6.827 21.427 -3XK H8 H H 0 -2.463 9.026 23.987 -3XK H9 H H 0 -1.820 7.607 23.695 -3XK H10 H H 0 -3.384 7.815 23.544 -3XK H11 H H 0 -2.387 7.258 18.711 -3XK H12 H H 0 -1.069 7.544 16.819 -3XK H13 H H 0 1.124 8.284 17.013 +3XK C7 C7 C CR56 0 -3.304 -0.098 -0.665 +3XK C9 C9 C CR6 0 -4.541 0.635 -2.578 +3XK N1 N1 N N20 0 -2.283 -1.581 2.419 +3XK C2 C2 C CR16 0 -1.005 -1.270 2.530 +3XK N2 N2 N NH1 0 -4.216 -1.334 1.004 +3XK C10 C10 C CR16 0 -3.342 0.587 -1.875 +3XK C4 C4 C CR56 0 -2.281 -0.361 0.315 +3XK N3 N3 N N20 0 -5.661 0.038 -2.119 +3XK N5 N5 N NSP 0 -4.717 1.884 -4.847 +3XK C6 C6 C CR56 0 -4.483 -0.716 -0.202 +3XK C19 C19 C CSP 0 -4.640 1.336 -3.847 +3XK C8 C8 C CR16 0 -5.641 -0.623 -0.959 +3XK C3 C3 C CR56 0 -2.902 -1.129 1.323 +3XK C5 C5 C CR16 0 -0.933 -0.052 0.463 +3XK C1 C1 C CR6 0 -0.240 -0.474 1.598 +3XK C11 C11 C CR6 0 1.234 -0.192 1.819 +3XK C16 C16 C CR16 0 2.087 0.097 0.743 +3XK C15 C15 C CR6 0 3.449 0.356 0.920 +3XK N4 N4 N NH1 0 4.365 0.668 -0.128 +3XK C17 C17 C C 0 4.174 0.975 -1.447 +3XK O1 O1 O O 0 3.077 0.974 -1.995 +3XK C18 C18 C CH3 0 5.405 1.372 -2.227 +3XK C14 C14 C CR16 0 3.983 0.275 2.206 +3XK C13 C13 C CR16 0 3.168 -0.021 3.275 +3XK C12 C12 C CR16 0 1.822 -0.271 3.087 +3XK H1 H1 H H 0 -0.571 -1.582 3.290 +3XK H2 H2 H H 0 -4.813 -1.797 1.501 +3XK H3 H3 H H 0 -2.568 1.012 -2.217 +3XK H4 H4 H H 0 -6.452 -1.027 -0.677 +3XK H5 H5 H H 0 -0.496 0.482 -0.207 +3XK H6 H6 H H 0 1.730 0.142 -0.124 +3XK H7 H7 H H 0 5.208 0.621 0.128 +3XK H8 H8 H H 0 6.114 1.642 -1.624 +3XK H9 H9 H H 0 5.192 2.113 -2.814 +3XK H10 H10 H H 0 5.707 0.621 -2.761 +3XK H11 H11 H H 0 4.899 0.443 2.349 +3XK H12 H12 H H 0 3.535 -0.064 4.142 +3XK H13 H13 H H 0 1.290 -0.462 3.840 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3XK C7 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<2>,1|C<3>,2|N<2>,3|H<1>} +3XK C9 C[6a](C[6a]C[5a,6a]H)(N[6a]C[6a])(CN){1|H<1>,2|C<3>} +3XK N1 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H){1|H<1>,4|C<3>} +3XK C2 C[6a](N[6a]C[5a,6a])(C[6a]C[6a]2)(H){1|H<1>,1|N<3>,3|C<3>} +3XK N2 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H){1|H<1>,1|N<2>,3|C<3>} +3XK C10 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]N[6a]C)(H){1|N<3>,3|C<3>} +3XK C4 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H){2|H<1>,4|C<3>} +3XK N3 N[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C){1|C<3>,1|H<1>,1|N<3>} +3XK N5 N(CC[6a]) +3XK C6 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]N[6a]H){1|H<1>,1|N<2>,2|C<3>} +3XK C19 C(C[6a]C[6a]N[6a])(N) +3XK C8 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(H){1|C<2>,1|H<1>,3|C<3>} +3XK C3 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a]){2|H<1>,3|C<3>} +3XK C5 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]2)(H){1|H<1>,1|N<2>,1|N<3>,4|C<3>} +3XK C1 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]2)(C[6a]N[6a]H){2|H<1>,4|C<3>} +3XK C11 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|N<2>,1|N<3>,2|C<3>,3|H<1>} +3XK C16 C[6a](C[6a]C[6a]2)(C[6a]C[6a]N)(H){2|H<1>,3|C<3>} +3XK C15 C[6a](C[6a]C[6a]H)2(NCH){1|H<1>,2|C<3>} +3XK N4 N(C[6a]C[6a]2)(CCO)(H) +3XK C17 C(NC[6a]H)(CH3)(O) +3XK O1 O(CCN) +3XK C18 C(CNO)(H)3 +3XK C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +3XK C13 C[6a](C[6a]C[6a]H)2(H){1|N<3>,2|C<3>} +3XK C12 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +3XK H1 H(C[6a]C[6a]N[6a]) +3XK H2 H(N[5a]C[5a,6a]2) +3XK H3 H(C[6a]C[5a,6a]C[6a]) +3XK H4 H(C[6a]C[5a,6a]N[6a]) +3XK H5 H(C[6a]C[5a,6a]C[6a]) +3XK H6 H(C[6a]C[6a]2) +3XK H7 H(NC[6a]C) +3XK H8 H(CCHH) +3XK H9 H(CCHH) +3XK H10 H(CCHH) +3XK H11 H(C[6a]C[6a]2) +3XK H12 H(C[6a]C[6a]2) +3XK H13 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3XK N5 C19 TRIPLE n 1.149 0.0200 1.149 0.0200 -3XK C9 C19 SINGLE n 1.449 0.0100 1.449 0.0100 -3XK C9 C10 DOUBLE y 1.386 0.0100 1.386 0.0100 -3XK C9 N3 SINGLE y 1.343 0.0145 1.343 0.0145 -3XK C7 C10 SINGLE y 1.394 0.0100 1.394 0.0100 -3XK N3 C8 DOUBLE y 1.333 0.0178 1.333 0.0178 -3XK C7 C6 DOUBLE y 1.414 0.0100 1.414 0.0100 -3XK C7 C4 SINGLE y 1.440 0.0100 1.440 0.0100 -3XK C6 C8 SINGLE y 1.383 0.0100 1.383 0.0100 -3XK C13 C12 DOUBLE y 1.385 0.0100 1.385 0.0100 -3XK C11 C12 SINGLE y 1.392 0.0100 1.392 0.0100 -3XK C14 C13 SINGLE y 1.379 0.0100 1.379 0.0100 -3XK N2 C6 SINGLE y 1.381 0.0100 1.381 0.0100 -3XK C4 C5 DOUBLE y 1.390 0.0100 1.390 0.0100 -3XK C5 C1 SINGLE y 1.391 0.0108 1.391 0.0108 -3XK C4 C3 SINGLE y 1.417 0.0193 1.417 0.0193 -3XK C15 C14 DOUBLE y 1.394 0.0100 1.394 0.0100 -3XK C1 C11 SINGLE n 1.487 0.0100 1.487 0.0100 -3XK C11 C16 DOUBLE y 1.392 0.0100 1.392 0.0100 -3XK C2 C1 DOUBLE y 1.412 0.0136 1.412 0.0136 -3XK N2 C3 SINGLE y 1.364 0.0105 1.364 0.0105 -3XK N1 C3 DOUBLE y 1.337 0.0100 1.337 0.0100 -3XK N1 C2 SINGLE y 1.321 0.0127 1.321 0.0127 -3XK C16 C15 SINGLE y 1.394 0.0100 1.394 0.0100 -3XK C15 N4 SINGLE n 1.416 0.0100 1.416 0.0100 -3XK N4 C17 SINGLE n 1.353 0.0110 1.353 0.0110 -3XK C17 O1 DOUBLE n 1.226 0.0169 1.226 0.0169 -3XK C17 C18 SINGLE n 1.501 0.0141 1.501 0.0141 -3XK C2 H1 SINGLE n 1.082 0.0130 0.939 0.0108 -3XK N2 H2 SINGLE n 1.016 0.0100 0.872 0.0163 -3XK C10 H3 SINGLE n 1.082 0.0130 0.943 0.0169 -3XK C8 H4 SINGLE n 1.082 0.0130 0.950 0.0200 -3XK C5 H5 SINGLE n 1.082 0.0130 0.947 0.0200 -3XK C16 H6 SINGLE n 1.082 0.0130 0.947 0.0151 -3XK N4 H7 SINGLE n 1.016 0.0100 0.874 0.0200 -3XK C18 H8 SINGLE n 1.089 0.0100 0.971 0.0140 -3XK C18 H9 SINGLE n 1.089 0.0100 0.971 0.0140 -3XK C18 H10 SINGLE n 1.089 0.0100 0.971 0.0140 -3XK C14 H11 SINGLE n 1.082 0.0130 0.943 0.0178 -3XK C13 H12 SINGLE n 1.082 0.0130 0.940 0.0164 -3XK C12 H13 SINGLE n 1.082 0.0130 0.945 0.0170 +3XK N5 C19 TRIPLE n 1.143 0.0100 1.143 0.0100 +3XK C9 C19 SINGLE n 1.453 0.0100 1.453 0.0100 +3XK C9 C10 DOUBLE y 1.391 0.0111 1.391 0.0111 +3XK C9 N3 SINGLE y 1.347 0.0103 1.347 0.0103 +3XK C7 C10 SINGLE y 1.393 0.0106 1.393 0.0106 +3XK N3 C8 DOUBLE y 1.332 0.0137 1.332 0.0137 +3XK C7 C6 DOUBLE y 1.412 0.0100 1.412 0.0100 +3XK C7 C4 SINGLE y 1.442 0.0100 1.442 0.0100 +3XK C6 C8 SINGLE y 1.386 0.0100 1.386 0.0100 +3XK C13 C12 DOUBLE y 1.384 0.0100 1.384 0.0100 +3XK C11 C12 SINGLE y 1.393 0.0106 1.393 0.0106 +3XK C14 C13 SINGLE y 1.380 0.0100 1.380 0.0100 +3XK N2 C6 SINGLE y 1.381 0.0100 1.381 0.0100 +3XK C4 C5 DOUBLE y 1.392 0.0105 1.392 0.0105 +3XK C5 C1 SINGLE y 1.389 0.0100 1.389 0.0100 +3XK C4 C3 SINGLE y 1.411 0.0100 1.411 0.0100 +3XK C15 C14 DOUBLE y 1.393 0.0100 1.393 0.0100 +3XK C1 C11 SINGLE n 1.486 0.0128 1.486 0.0128 +3XK C11 C16 DOUBLE y 1.394 0.0100 1.394 0.0100 +3XK C2 C1 DOUBLE y 1.419 0.0200 1.419 0.0200 +3XK N2 C3 SINGLE y 1.367 0.0100 1.367 0.0100 +3XK N1 C3 DOUBLE y 1.338 0.0100 1.338 0.0100 +3XK N1 C2 SINGLE y 1.318 0.0182 1.318 0.0182 +3XK C16 C15 SINGLE y 1.390 0.0115 1.390 0.0115 +3XK C15 N4 SINGLE n 1.415 0.0100 1.415 0.0100 +3XK N4 C17 SINGLE n 1.353 0.0115 1.353 0.0115 +3XK C17 O1 DOUBLE n 1.226 0.0167 1.226 0.0167 +3XK C17 C18 SINGLE n 1.500 0.0160 1.500 0.0160 +3XK C2 H1 SINGLE n 1.085 0.0150 0.930 0.0100 +3XK N2 H2 SINGLE n 1.013 0.0120 0.904 0.0200 +3XK C10 H3 SINGLE n 1.085 0.0150 0.946 0.0196 +3XK C8 H4 SINGLE n 1.085 0.0150 0.949 0.0200 +3XK C5 H5 SINGLE n 1.085 0.0150 0.965 0.0200 +3XK C16 H6 SINGLE n 1.085 0.0150 0.948 0.0192 +3XK N4 H7 SINGLE n 1.013 0.0120 0.879 0.0200 +3XK C18 H8 SINGLE n 1.092 0.0100 0.969 0.0173 +3XK C18 H9 SINGLE n 1.092 0.0100 0.969 0.0173 +3XK C18 H10 SINGLE n 1.092 0.0100 0.969 0.0173 +3XK C14 H11 SINGLE n 1.085 0.0150 0.942 0.0189 +3XK C13 H12 SINGLE n 1.085 0.0150 0.942 0.0193 +3XK C12 H13 SINGLE n 1.085 0.0150 0.945 0.0176 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -117,72 +161,73 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3XK C10 C7 C6 119.442 1.50 -3XK C10 C7 C4 133.433 1.50 -3XK C6 C7 C4 107.126 1.50 -3XK C19 C9 C10 121.438 1.50 -3XK C19 C9 N3 116.837 1.50 -3XK C10 C9 N3 121.725 1.50 -3XK C3 N1 C2 114.902 1.50 -3XK C1 C2 N1 122.354 1.50 -3XK C1 C2 H1 118.574 1.50 -3XK N1 C2 H1 119.072 1.50 -3XK C6 N2 C3 108.846 1.50 -3XK C6 N2 H2 125.479 1.53 -3XK C3 N2 H2 125.675 1.50 -3XK C9 C10 C7 119.389 1.50 -3XK C9 C10 H3 120.692 1.50 -3XK C7 C10 H3 119.919 1.50 -3XK C7 C4 C5 132.953 1.50 -3XK C7 C4 C3 106.969 1.50 -3XK C5 C4 C3 120.079 1.84 -3XK C9 N3 C8 118.369 1.50 -3XK C7 C6 C8 120.220 1.50 -3XK C7 C6 N2 108.786 1.50 -3XK C8 C6 N2 130.994 1.50 -3XK N5 C19 C9 177.968 1.50 -3XK N3 C8 C6 120.856 1.50 -3XK N3 C8 H4 118.466 1.50 -3XK C6 C8 H4 120.678 2.35 -3XK C4 C3 N2 108.274 1.50 -3XK C4 C3 N1 124.134 1.50 -3XK N2 C3 N1 127.592 1.68 -3XK C4 C5 C1 119.551 1.50 -3XK C4 C5 H5 120.225 1.50 -3XK C1 C5 H5 120.224 1.50 -3XK C5 C1 C11 120.214 1.77 -3XK C5 C1 C2 118.980 1.51 -3XK C11 C1 C2 120.806 1.79 -3XK C12 C11 C1 120.882 1.52 -3XK C12 C11 C16 118.236 1.50 -3XK C1 C11 C16 120.882 1.52 -3XK C11 C16 C15 120.139 1.50 -3XK C11 C16 H6 119.977 1.50 -3XK C15 C16 H6 119.884 1.50 -3XK C14 C15 C16 120.335 2.01 -3XK C14 C15 N4 119.696 3.00 -3XK C16 C15 N4 119.970 3.00 -3XK C15 N4 C17 127.894 1.50 -3XK C15 N4 H7 115.674 1.69 -3XK C17 N4 H7 116.432 1.78 -3XK N4 C17 O1 123.122 1.50 -3XK N4 C17 C18 115.097 1.50 -3XK O1 C17 C18 121.781 1.50 -3XK C17 C18 H8 109.546 1.50 -3XK C17 C18 H9 109.546 1.50 -3XK C17 C18 H10 109.546 1.50 -3XK H8 C18 H9 109.365 1.50 -3XK H8 C18 H10 109.365 1.50 -3XK H9 C18 H10 109.365 1.50 -3XK C13 C14 C15 119.893 1.50 -3XK C13 C14 H11 120.120 1.50 -3XK C15 C14 H11 119.987 1.50 -3XK C12 C13 C14 120.454 1.50 -3XK C12 C13 H12 119.863 1.50 -3XK C14 C13 H12 119.684 1.50 -3XK C13 C12 C11 120.948 1.50 -3XK C13 C12 H13 119.603 1.50 -3XK C11 C12 H13 119.445 1.50 +3XK C10 C7 C6 119.496 1.50 +3XK C10 C7 C4 133.505 2.10 +3XK C6 C7 C4 107.000 1.50 +3XK C19 C9 C10 121.128 1.50 +3XK C19 C9 N3 117.313 2.86 +3XK C10 C9 N3 121.559 2.00 +3XK C3 N1 C2 114.956 1.50 +3XK C1 C2 N1 125.619 1.50 +3XK C1 C2 H1 117.169 1.50 +3XK N1 C2 H1 117.212 1.50 +3XK C6 N2 C3 108.674 1.50 +3XK C6 N2 H2 125.695 2.61 +3XK C3 N2 H2 125.631 1.50 +3XK C9 C10 C7 119.428 1.73 +3XK C9 C10 H3 120.309 1.50 +3XK C7 C10 H3 120.263 3.00 +3XK C7 C4 C5 136.572 2.10 +3XK C7 C4 C3 105.968 1.50 +3XK C5 C4 C3 117.460 1.50 +3XK C9 N3 C8 118.398 2.29 +3XK C7 C6 C8 119.893 1.50 +3XK C7 C6 N2 108.719 1.50 +3XK C8 C6 N2 131.388 1.50 +3XK N5 C19 C9 180.000 3.00 +3XK N3 C8 C6 121.226 1.50 +3XK N3 C8 H4 117.159 3.00 +3XK C6 C8 H4 121.615 3.00 +3XK C4 C3 N2 109.640 1.50 +3XK C4 C3 N1 124.226 1.50 +3XK N2 C3 N1 126.134 1.50 +3XK C4 C5 C1 119.534 1.50 +3XK C4 C5 H5 120.289 1.50 +3XK C1 C5 H5 120.176 1.50 +3XK C5 C1 C11 121.837 2.02 +3XK C5 C1 C2 118.205 1.50 +3XK C11 C1 C2 119.958 1.50 +3XK C12 C11 C1 121.244 1.50 +3XK C12 C11 C16 118.223 1.50 +3XK C1 C11 C16 120.532 2.79 +3XK C11 C16 C15 120.148 1.50 +3XK C11 C16 H6 119.951 1.50 +3XK C15 C16 H6 119.902 1.50 +3XK C14 C15 C16 120.191 3.00 +3XK C14 C15 N4 119.775 3.00 +3XK C16 C15 N4 120.034 3.00 +3XK C15 N4 C17 127.846 1.81 +3XK C15 N4 H7 115.696 3.00 +3XK C17 N4 H7 116.458 3.00 +3XK N4 C17 O1 123.036 1.50 +3XK N4 C17 C18 115.125 1.50 +3XK O1 C17 C18 121.839 1.50 +3XK C17 C18 H8 109.598 1.50 +3XK C17 C18 H9 109.598 1.50 +3XK C17 C18 H10 109.598 1.50 +3XK H8 C18 H9 109.363 2.66 +3XK H8 C18 H10 109.363 2.66 +3XK H9 C18 H10 109.363 2.66 +3XK C13 C14 C15 119.929 1.50 +3XK C13 C14 H11 120.128 1.50 +3XK C15 C14 H11 119.943 1.50 +3XK C12 C13 C14 120.557 1.50 +3XK C12 C13 H12 119.812 1.50 +3XK C14 C13 H12 119.631 1.50 +3XK C13 C12 C11 120.953 1.50 +3XK C13 C12 H13 119.597 1.50 +3XK C11 C12 H13 119.450 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -193,96 +238,139 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3XK const_sp2_sp2_1 C9 C10 C7 C6 0.000 5.0 2 -3XK const_70 C5 C4 C7 C10 0.000 10.0 2 -3XK const_55 C8 C6 C7 C10 0.000 10.0 2 -3XK const_49 C11 C1 C5 C4 180.000 10.0 2 -3XK sp2_sp2_1 C5 C1 C11 C12 180.000 5.0 2 -3XK const_71 C12 C11 C16 C15 0.000 10.0 2 -3XK const_19 C1 C11 C12 C13 180.000 10.0 2 -3XK const_35 N4 C15 C16 C11 180.000 10.0 2 -3XK sp2_sp2_5 C14 C15 N4 C17 180.000 5.0 2 -3XK const_30 C13 C14 C15 N4 180.000 10.0 2 -3XK sp2_sp2_11 O1 C17 N4 C15 0.000 5.0 2 -3XK sp2_sp3_1 N4 C17 C18 H8 0.000 10.0 6 -3XK other_tor_1 N5 C19 C9 C10 90.000 10.0 1 -3XK const_sp2_sp2_6 C7 C10 C9 C19 180.000 5.0 2 -3XK const_10 C19 C9 N3 C8 180.000 10.0 2 -3XK const_25 C12 C13 C14 C15 0.000 10.0 2 -3XK const_21 C11 C12 C13 C14 0.000 10.0 2 -3XK const_37 C4 C3 N1 C2 0.000 10.0 2 -3XK const_75 C1 C2 N1 C3 0.000 10.0 2 -3XK const_51 C5 C1 C2 N1 0.000 10.0 2 -3XK const_63 C4 C3 N2 C6 0.000 10.0 2 -3XK const_59 C7 C6 N2 C3 0.000 10.0 2 -3XK const_39 N2 C3 C4 C7 0.000 10.0 2 -3XK const_45 C7 C4 C5 C1 180.000 10.0 2 -3XK const_11 C6 C8 N3 C9 0.000 10.0 2 -3XK const_13 C7 C6 C8 N3 0.000 10.0 2 +3XK const_0 C9 C10 C7 C6 0.000 0.0 1 +3XK const_1 C5 C4 C7 C10 0.000 0.0 1 +3XK const_2 C8 C6 C7 C10 0.000 0.0 1 +3XK const_3 C11 C1 C5 C4 180.000 0.0 1 +3XK sp2_sp2_1 C5 C1 C11 C12 180.000 5.0 2 +3XK const_4 C12 C11 C16 C15 0.000 0.0 1 +3XK const_5 C1 C11 C12 C13 180.000 0.0 1 +3XK const_6 N4 C15 C16 C11 180.000 0.0 1 +3XK sp2_sp2_2 C14 C15 N4 C17 180.000 5.0 2 +3XK const_7 C13 C14 C15 N4 180.000 0.0 1 +3XK sp2_sp2_3 O1 C17 N4 C15 0.000 5.0 2 +3XK sp2_sp3_1 N4 C17 C18 H8 0.000 20.0 6 +3XK const_8 C7 C10 C9 C19 180.000 0.0 1 +3XK const_9 C19 C9 N3 C8 180.000 0.0 1 +3XK const_10 C12 C13 C14 C15 0.000 0.0 1 +3XK const_11 C11 C12 C13 C14 0.000 0.0 1 +3XK const_12 C4 C3 N1 C2 0.000 0.0 1 +3XK const_13 C1 C2 N1 C3 0.000 0.0 1 +3XK const_14 C5 C1 C2 N1 0.000 0.0 1 +3XK const_15 C4 C3 N2 C6 0.000 0.0 1 +3XK const_16 C7 C6 N2 C3 0.000 0.0 1 +3XK const_17 N2 C3 C4 C7 0.000 0.0 1 +3XK const_18 C7 C4 C5 C1 180.000 0.0 1 +3XK const_19 C6 C8 N3 C9 0.000 0.0 1 +3XK const_20 C7 C6 C8 N3 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3XK plan-1 C1 0.020 -3XK plan-1 C10 0.020 -3XK plan-1 C11 0.020 -3XK plan-1 C19 0.020 -3XK plan-1 C2 0.020 -3XK plan-1 C3 0.020 -3XK plan-1 C4 0.020 -3XK plan-1 C5 0.020 -3XK plan-1 C6 0.020 -3XK plan-1 C7 0.020 -3XK plan-1 C8 0.020 -3XK plan-1 C9 0.020 -3XK plan-1 H1 0.020 -3XK plan-1 H2 0.020 -3XK plan-1 H3 0.020 -3XK plan-1 H4 0.020 -3XK plan-1 H5 0.020 -3XK plan-1 N1 0.020 -3XK plan-1 N2 0.020 -3XK plan-1 N3 0.020 -3XK plan-2 C1 0.020 -3XK plan-2 C11 0.020 -3XK plan-2 C12 0.020 -3XK plan-2 C13 0.020 -3XK plan-2 C14 0.020 -3XK plan-2 C15 0.020 -3XK plan-2 C16 0.020 -3XK plan-2 H11 0.020 -3XK plan-2 H12 0.020 -3XK plan-2 H13 0.020 -3XK plan-2 H6 0.020 -3XK plan-2 N4 0.020 -3XK plan-3 C15 0.020 -3XK plan-3 C17 0.020 -3XK plan-3 H7 0.020 -3XK plan-3 N4 0.020 -3XK plan-4 C17 0.020 -3XK plan-4 C18 0.020 -3XK plan-4 N4 0.020 -3XK plan-4 O1 0.020 +3XK plan-1 C10 0.020 +3XK plan-1 C19 0.020 +3XK plan-1 C4 0.020 +3XK plan-1 C6 0.020 +3XK plan-1 C7 0.020 +3XK plan-1 C8 0.020 +3XK plan-1 C9 0.020 +3XK plan-1 H3 0.020 +3XK plan-1 H4 0.020 +3XK plan-1 N2 0.020 +3XK plan-1 N3 0.020 +3XK plan-2 C10 0.020 +3XK plan-2 C3 0.020 +3XK plan-2 C4 0.020 +3XK plan-2 C5 0.020 +3XK plan-2 C6 0.020 +3XK plan-2 C7 0.020 +3XK plan-2 C8 0.020 +3XK plan-2 H2 0.020 +3XK plan-2 N1 0.020 +3XK plan-2 N2 0.020 +3XK plan-3 C1 0.020 +3XK plan-3 C11 0.020 +3XK plan-3 C2 0.020 +3XK plan-3 C3 0.020 +3XK plan-3 C4 0.020 +3XK plan-3 C5 0.020 +3XK plan-3 C7 0.020 +3XK plan-3 H1 0.020 +3XK plan-3 H5 0.020 +3XK plan-3 N1 0.020 +3XK plan-3 N2 0.020 +3XK plan-4 C1 0.020 +3XK plan-4 C11 0.020 +3XK plan-4 C12 0.020 +3XK plan-4 C13 0.020 +3XK plan-4 C14 0.020 +3XK plan-4 C15 0.020 +3XK plan-4 C16 0.020 +3XK plan-4 H11 0.020 +3XK plan-4 H12 0.020 +3XK plan-4 H13 0.020 +3XK plan-4 H6 0.020 +3XK plan-4 N4 0.020 +3XK plan-5 C15 0.020 +3XK plan-5 C17 0.020 +3XK plan-5 H7 0.020 +3XK plan-5 N4 0.020 +3XK plan-6 C17 0.020 +3XK plan-6 C18 0.020 +3XK plan-6 N4 0.020 +3XK plan-6 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3XK ring-1 C7 YES +3XK ring-1 C9 YES +3XK ring-1 C10 YES +3XK ring-1 N3 YES +3XK ring-1 C6 YES +3XK ring-1 C8 YES +3XK ring-2 C7 YES +3XK ring-2 N2 YES +3XK ring-2 C4 YES +3XK ring-2 C6 YES +3XK ring-2 C3 YES +3XK ring-3 N1 YES +3XK ring-3 C2 YES +3XK ring-3 C4 YES +3XK ring-3 C3 YES +3XK ring-3 C5 YES +3XK ring-3 C1 YES +3XK ring-4 C11 YES +3XK ring-4 C16 YES +3XK ring-4 C15 YES +3XK ring-4 C14 YES +3XK ring-4 C13 YES +3XK ring-4 C12 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3XK SMILES ACDLabs 12.01 O=C(Nc4cccc(c2cc3c1c(cnc(C#N)c1)nc3nc2)c4)C -3XK InChI InChI 1.03 InChI=1S/C19H13N5O/c1-11(25)23-14-4-2-3-12(5-14)13-6-17-16-7-15(8-20)21-10-18(16)24-19(17)22-9-13/h2-7,9-10H,1H3,(H,22,24)(H,23,25) -3XK InChIKey InChI 1.03 QBZYUGXSSSASTB-UHFFFAOYSA-N -3XK SMILES_CANONICAL CACTVS 3.385 CC(=O)Nc1cccc(c1)c2cnc3[nH]c4cnc(cc4c3c2)C#N -3XK SMILES CACTVS 3.385 CC(=O)Nc1cccc(c1)c2cnc3[nH]c4cnc(cc4c3c2)C#N -3XK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CC(=O)Nc1cccc(c1)c2cc3c4cc(ncc4[nH]c3nc2)C#N -3XK SMILES "OpenEye OEToolkits" 1.7.6 CC(=O)Nc1cccc(c1)c2cc3c4cc(ncc4[nH]c3nc2)C#N +3XK SMILES ACDLabs 12.01 "O=C(Nc4cccc(c2cc3c1c(cnc(C#N)c1)nc3nc2)c4)C" +3XK InChI InChI 1.03 "InChI=1S/C19H13N5O/c1-11(25)23-14-4-2-3-12(5-14)13-6-17-16-7-15(8-20)21-10-18(16)24-19(17)22-9-13/h2-7,9-10H,1H3,(H,22,24)(H,23,25)" +3XK InChIKey InChI 1.03 QBZYUGXSSSASTB-UHFFFAOYSA-N +3XK SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1cccc(c1)c2cnc3[nH]c4cnc(cc4c3c2)C#N" +3XK SMILES CACTVS 3.385 "CC(=O)Nc1cccc(c1)c2cnc3[nH]c4cnc(cc4c3c2)C#N" +3XK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1cccc(c1)c2cc3c4cc(ncc4[nH]c3nc2)C#N" +3XK SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1cccc(c1)c2cc3c4cc(ncc4[nH]c3nc2)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3XK acedrg 243 "dictionary generator" -3XK acedrg_database 11 "data source" -3XK rdkit 2017.03.2 "Chemoinformatics tool" -3XK refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3XK acedrg 326 "dictionary generator" +3XK acedrg_database 12 "data source" +3XK rdkit 2023.03.3 "Chemoinformatics tool" +3XK servalcat 0.4.120 'optimization tool' diff --git a/3/3XL.cif b/3/3XL.cif index 617f69b2b..e21b8f407 100644 --- a/3/3XL.cif +++ b/3/3XL.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,96 +7,135 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3XL 3XL "3-(2-hydroxyphenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile" NON-POLYMER 32 22 . -# +3XL 3XL "3-(2-hydroxyphenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile" NON-POLYMER 32 22 . + data_comp_3XL -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3XL N4 N NSP 0 9.453 5.347 15.951 -3XL C17 C CSP 0 8.884 6.195 16.478 -3XL C9 C CR6 0 8.176 7.294 17.102 -3XL N3 N NRD6 0 8.897 8.414 17.362 -3XL C8 C CR16 0 8.299 9.480 17.943 -3XL C6 C CR56 0 6.955 9.452 18.282 -3XL N2 N NR5 0 6.135 10.396 18.873 -3XL C3 C CR56 0 4.873 9.886 18.998 -3XL N1 N NRD6 0 3.792 10.487 19.519 -3XL C2 C CR16 0 2.656 9.786 19.535 -3XL C10 C CR16 0 6.825 7.198 17.416 -3XL C7 C CR56 0 6.197 8.290 18.015 -3XL C4 C CR56 0 4.863 8.566 18.473 -3XL C5 C CR16 0 3.674 7.848 18.496 -3XL C1 C CR6 0 2.544 8.459 19.034 -3XL C11 C CR6 0 1.251 7.726 19.078 -3XL C16 C CR16 0 0.694 7.331 20.301 -3XL C15 C CR16 0 -0.507 6.648 20.363 -3XL C14 C CR16 0 -1.183 6.342 19.200 -3XL C13 C CR16 0 -0.666 6.714 17.978 -3XL C12 C CR6 0 0.540 7.400 17.914 -3XL O1 O OH1 0 1.023 7.754 16.676 -3XL H1 H H 0 8.824 10.253 18.115 -3XL H2 H H 0 6.386 11.192 19.125 -3XL H3 H H 0 1.888 10.188 19.896 -3XL H4 H H 0 6.338 6.413 17.229 -3XL H5 H H 0 3.632 6.965 18.154 -3XL H6 H H 0 1.153 7.538 21.100 -3XL H7 H H 0 -0.863 6.392 21.199 -3XL H8 H H 0 -2.002 5.876 19.238 -3XL H9 H H 0 -1.126 6.506 17.185 -3XL H10 H H 0 1.111 8.585 16.470 +3XL N4 N4 N NSP 0 9.432 5.265 16.026 +3XL C17 C17 C CSP 0 8.874 6.146 16.494 +3XL C9 C9 C CR6 0 8.164 7.265 17.090 +3XL N3 N3 N N20 0 8.881 8.377 17.348 +3XL C8 C8 C CR16 0 8.291 9.442 17.895 +3XL C6 C6 C CR56 0 6.941 9.436 18.209 +3XL N2 N2 N NH1 0 6.120 10.396 18.768 +3XL C3 C3 C CR56 0 4.854 9.889 18.871 +3XL N1 N1 N N20 0 3.792 10.534 19.368 +3XL C2 C2 C CR16 0 2.660 9.857 19.371 +3XL C10 C10 C CR16 0 6.804 7.182 17.375 +3XL C7 C7 C CR56 0 6.175 8.283 17.946 +3XL C4 C4 C CR56 0 4.828 8.569 18.371 +3XL C5 C5 C CR16 0 3.613 7.891 18.390 +3XL C1 C1 C CR6 0 2.490 8.503 18.934 +3XL C11 C11 C CR6 0 1.137 7.827 18.953 +3XL C16 C16 C CR16 0 0.402 7.904 20.144 +3XL C15 C15 C CR16 0 -0.825 7.287 20.294 +3XL C14 C14 C CR16 0 -1.336 6.527 19.277 +3XL C13 C13 C CR16 0 -0.630 6.378 18.110 +3XL C12 C12 C CR6 0 0.611 6.984 17.953 +3XL O1 O1 O OH1 0 1.131 6.735 16.703 +3XL H1 H1 H H 0 8.835 10.202 18.059 +3XL H2 H2 H H 0 6.379 11.223 19.027 +3XL H3 H3 H H 0 1.913 10.291 19.718 +3XL H4 H4 H H 0 6.322 6.391 17.186 +3XL H5 H5 H H 0 3.562 6.982 18.071 +3XL H6 H6 H H 0 0.737 8.426 20.856 +3XL H7 H7 H H 0 -1.308 7.387 21.098 +3XL H8 H8 H H 0 -2.173 6.102 19.377 +3XL H9 H9 H H 0 -0.983 5.860 17.408 +3XL H10 H10 H H 0 1.844 7.157 16.520 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3XL N4 N(CC[6a]) +3XL C17 C(C[6a]C[6a]N[6a])(N) +3XL C9 C[6a](C[6a]C[5a,6a]H)(N[6a]C[6a])(CN){1|H<1>,2|C<3>} +3XL N3 N[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C){1|C<3>,1|H<1>,1|N<3>} +3XL C8 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(H){1|C<2>,1|H<1>,3|C<3>} +3XL C6 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]N[6a]H){1|H<1>,1|N<2>,2|C<3>} +3XL N2 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H){1|H<1>,1|N<2>,3|C<3>} +3XL C3 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a]){2|H<1>,3|C<3>} +3XL N1 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H){1|H<1>,4|C<3>} +3XL C2 C[6a](N[6a]C[5a,6a])(C[6a]C[6a]2)(H){1|H<1>,1|N<3>,3|C<3>} +3XL C10 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]N[6a]C)(H){1|N<3>,3|C<3>} +3XL C7 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<2>,1|C<3>,2|N<2>,3|H<1>} +3XL C4 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H){2|H<1>,4|C<3>} +3XL C5 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]2)(H){1|H<1>,1|N<2>,1|N<3>,4|C<3>} +3XL C1 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]2)(C[6a]N[6a]H){1|H<1>,1|O<2>,4|C<3>} +3XL C11 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]O){1|N<2>,2|C<3>,4|H<1>} +3XL C16 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +3XL C15 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +3XL C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +3XL C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +3XL C12 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OH){2|H<1>,3|C<3>} +3XL O1 O(C[6a]C[6a]2)(H) +3XL H1 H(C[6a]C[5a,6a]N[6a]) +3XL H2 H(N[5a]C[5a,6a]2) +3XL H3 H(C[6a]C[6a]N[6a]) +3XL H4 H(C[6a]C[5a,6a]C[6a]) +3XL H5 H(C[6a]C[5a,6a]C[6a]) +3XL H6 H(C[6a]C[6a]2) +3XL H7 H(C[6a]C[6a]2) +3XL H8 H(C[6a]C[6a]2) +3XL H9 H(C[6a]C[6a]2) +3XL H10 H(OC[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3XL N4 C17 TRIPLE n 1.149 0.0200 1.149 0.0200 -3XL C17 C9 SINGLE n 1.449 0.0100 1.449 0.0100 -3XL C9 C10 DOUBLE y 1.386 0.0100 1.386 0.0100 -3XL C9 N3 SINGLE y 1.343 0.0145 1.343 0.0145 -3XL C12 O1 SINGLE n 1.374 0.0155 1.374 0.0155 -3XL C10 C7 SINGLE y 1.394 0.0100 1.394 0.0100 -3XL N3 C8 DOUBLE y 1.333 0.0178 1.333 0.0178 -3XL C6 C7 DOUBLE y 1.414 0.0100 1.414 0.0100 -3XL C7 C4 SINGLE y 1.440 0.0100 1.440 0.0100 -3XL C13 C12 DOUBLE y 1.384 0.0100 1.384 0.0100 -3XL C14 C13 SINGLE y 1.375 0.0106 1.375 0.0106 -3XL C8 C6 SINGLE y 1.383 0.0100 1.383 0.0100 -3XL C11 C12 SINGLE y 1.397 0.0100 1.397 0.0100 -3XL C6 N2 SINGLE y 1.381 0.0100 1.381 0.0100 -3XL C4 C5 DOUBLE y 1.390 0.0100 1.390 0.0100 -3XL C5 C1 SINGLE y 1.391 0.0108 1.391 0.0108 -3XL C3 C4 SINGLE y 1.417 0.0193 1.417 0.0193 -3XL C15 C14 DOUBLE y 1.376 0.0124 1.376 0.0124 -3XL C1 C11 SINGLE n 1.486 0.0123 1.486 0.0123 -3XL C11 C16 DOUBLE y 1.396 0.0100 1.396 0.0100 -3XL C2 C1 DOUBLE y 1.412 0.0136 1.412 0.0136 -3XL N2 C3 SINGLE y 1.364 0.0105 1.364 0.0105 -3XL C3 N1 DOUBLE y 1.337 0.0100 1.337 0.0100 -3XL N1 C2 SINGLE y 1.321 0.0127 1.321 0.0127 -3XL C16 C15 SINGLE y 1.381 0.0100 1.381 0.0100 -3XL C8 H1 SINGLE n 1.082 0.0130 0.950 0.0200 -3XL N2 H2 SINGLE n 1.016 0.0100 0.872 0.0163 -3XL C2 H3 SINGLE n 1.082 0.0130 0.939 0.0108 -3XL C10 H4 SINGLE n 1.082 0.0130 0.943 0.0169 -3XL C5 H5 SINGLE n 1.082 0.0130 0.947 0.0200 -3XL C16 H6 SINGLE n 1.082 0.0130 0.945 0.0186 -3XL C15 H7 SINGLE n 1.082 0.0130 0.943 0.0180 -3XL C14 H8 SINGLE n 1.082 0.0130 0.943 0.0183 -3XL C13 H9 SINGLE n 1.082 0.0130 0.941 0.0179 -3XL O1 H10 SINGLE n 0.966 0.0059 0.861 0.0200 +3XL N4 C17 TRIPLE n 1.143 0.0100 1.143 0.0100 +3XL C17 C9 SINGLE n 1.453 0.0100 1.453 0.0100 +3XL C9 C10 DOUBLE y 1.391 0.0111 1.391 0.0111 +3XL C9 N3 SINGLE y 1.347 0.0103 1.347 0.0103 +3XL C12 O1 SINGLE n 1.369 0.0158 1.369 0.0158 +3XL C10 C7 SINGLE y 1.393 0.0106 1.393 0.0106 +3XL N3 C8 DOUBLE y 1.332 0.0137 1.332 0.0137 +3XL C6 C7 DOUBLE y 1.412 0.0100 1.412 0.0100 +3XL C7 C4 SINGLE y 1.442 0.0100 1.442 0.0100 +3XL C13 C12 DOUBLE y 1.387 0.0176 1.387 0.0176 +3XL C14 C13 SINGLE y 1.376 0.0119 1.376 0.0119 +3XL C8 C6 SINGLE y 1.386 0.0100 1.386 0.0100 +3XL C11 C12 SINGLE y 1.399 0.0107 1.399 0.0107 +3XL C6 N2 SINGLE y 1.381 0.0100 1.381 0.0100 +3XL C4 C5 DOUBLE y 1.392 0.0105 1.392 0.0105 +3XL C5 C1 SINGLE y 1.389 0.0100 1.389 0.0100 +3XL C3 C4 SINGLE y 1.411 0.0100 1.411 0.0100 +3XL C15 C14 DOUBLE y 1.376 0.0151 1.376 0.0151 +3XL C1 C11 SINGLE n 1.494 0.0130 1.494 0.0130 +3XL C11 C16 DOUBLE y 1.396 0.0100 1.396 0.0100 +3XL C2 C1 DOUBLE y 1.419 0.0200 1.419 0.0200 +3XL N2 C3 SINGLE y 1.367 0.0100 1.367 0.0100 +3XL C3 N1 DOUBLE y 1.338 0.0100 1.338 0.0100 +3XL N1 C2 SINGLE y 1.318 0.0182 1.318 0.0182 +3XL C16 C15 SINGLE y 1.383 0.0114 1.383 0.0114 +3XL C8 H1 SINGLE n 1.085 0.0150 0.949 0.0200 +3XL N2 H2 SINGLE n 1.013 0.0120 0.904 0.0200 +3XL C2 H3 SINGLE n 1.085 0.0150 0.930 0.0100 +3XL C10 H4 SINGLE n 1.085 0.0150 0.946 0.0196 +3XL C5 H5 SINGLE n 1.085 0.0150 0.965 0.0200 +3XL C16 H6 SINGLE n 1.085 0.0150 0.945 0.0190 +3XL C15 H7 SINGLE n 1.085 0.0150 0.943 0.0175 +3XL C14 H8 SINGLE n 1.085 0.0150 0.944 0.0200 +3XL C13 H9 SINGLE n 1.085 0.0150 0.941 0.0175 +3XL O1 H10 SINGLE n 0.966 0.0059 0.858 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -105,61 +143,62 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3XL N4 C17 C9 177.968 1.50 -3XL C17 C9 C10 121.438 1.50 -3XL C17 C9 N3 116.837 1.50 -3XL C10 C9 N3 121.725 1.50 -3XL C9 N3 C8 118.369 1.50 -3XL N3 C8 C6 120.856 1.50 -3XL N3 C8 H1 118.466 1.50 -3XL C6 C8 H1 120.678 2.35 -3XL C7 C6 C8 120.220 1.50 -3XL C7 C6 N2 108.786 1.50 -3XL C8 C6 N2 130.994 1.50 -3XL C6 N2 C3 108.846 1.50 -3XL C6 N2 H2 125.479 1.53 -3XL C3 N2 H2 125.675 1.50 -3XL C4 C3 N2 108.274 1.50 -3XL C4 C3 N1 124.134 1.50 -3XL N2 C3 N1 127.592 1.68 -3XL C3 N1 C2 114.902 1.50 -3XL C1 C2 N1 122.354 1.50 -3XL C1 C2 H3 118.574 1.50 -3XL N1 C2 H3 119.072 1.50 -3XL C9 C10 C7 119.389 1.50 -3XL C9 C10 H4 120.692 1.50 -3XL C7 C10 H4 119.919 1.50 -3XL C10 C7 C6 119.442 1.50 -3XL C10 C7 C4 133.433 1.50 -3XL C6 C7 C4 107.126 1.50 -3XL C7 C4 C5 132.953 1.50 -3XL C7 C4 C3 106.969 1.50 -3XL C5 C4 C3 120.079 1.84 -3XL C4 C5 C1 119.551 1.50 -3XL C4 C5 H5 120.225 1.50 -3XL C1 C5 H5 120.224 1.50 -3XL C5 C1 C11 119.891 1.54 -3XL C5 C1 C2 118.980 1.51 -3XL C11 C1 C2 121.129 1.50 -3XL C12 C11 C1 121.921 1.72 -3XL C12 C11 C16 116.903 1.50 -3XL C1 C11 C16 121.176 1.52 -3XL C11 C16 C15 121.532 1.50 -3XL C11 C16 H6 118.984 1.50 -3XL C15 C16 H6 119.484 1.50 -3XL C14 C15 C16 120.117 1.50 -3XL C14 C15 H7 119.998 1.50 -3XL C16 C15 H7 119.894 1.50 -3XL C13 C14 C15 120.574 1.50 -3XL C13 C14 H8 119.529 1.50 -3XL C15 C14 H8 119.898 1.50 -3XL C12 C13 C14 119.974 1.50 -3XL C12 C13 H9 119.731 1.50 -3XL C14 C13 H9 120.294 1.50 -3XL O1 C12 C13 119.555 3.00 -3XL O1 C12 C11 119.555 3.00 -3XL C13 C12 C11 120.890 1.50 -3XL C12 O1 H10 120.000 3.00 +3XL N4 C17 C9 180.000 3.00 +3XL C17 C9 C10 121.128 1.50 +3XL C17 C9 N3 117.313 2.86 +3XL C10 C9 N3 121.559 2.00 +3XL C9 N3 C8 118.398 2.29 +3XL N3 C8 C6 121.226 1.50 +3XL N3 C8 H1 117.159 3.00 +3XL C6 C8 H1 121.615 3.00 +3XL C7 C6 C8 119.893 1.50 +3XL C7 C6 N2 108.719 1.50 +3XL C8 C6 N2 131.388 1.50 +3XL C6 N2 C3 108.674 1.50 +3XL C6 N2 H2 125.695 2.61 +3XL C3 N2 H2 125.631 1.50 +3XL C4 C3 N2 109.640 1.50 +3XL C4 C3 N1 124.226 1.50 +3XL N2 C3 N1 126.134 1.50 +3XL C3 N1 C2 114.956 1.50 +3XL C1 C2 N1 125.619 1.50 +3XL C1 C2 H3 117.169 1.50 +3XL N1 C2 H3 117.212 1.50 +3XL C9 C10 C7 119.428 1.73 +3XL C9 C10 H4 120.309 1.50 +3XL C7 C10 H4 120.263 3.00 +3XL C10 C7 C6 119.496 1.50 +3XL C10 C7 C4 133.505 2.10 +3XL C6 C7 C4 107.000 1.50 +3XL C7 C4 C5 136.572 2.10 +3XL C7 C4 C3 105.968 1.50 +3XL C5 C4 C3 117.460 1.50 +3XL C4 C5 C1 119.534 1.50 +3XL C4 C5 H5 120.289 1.50 +3XL C1 C5 H5 120.176 1.50 +3XL C5 C1 C11 121.078 3.00 +3XL C5 C1 C2 118.205 1.50 +3XL C11 C1 C2 120.718 2.34 +3XL C12 C11 C1 121.720 3.00 +3XL C12 C11 C16 117.305 1.50 +3XL C1 C11 C16 120.975 2.79 +3XL C11 C16 C15 121.376 1.50 +3XL C11 C16 H6 119.111 1.50 +3XL C15 C16 H6 119.513 1.50 +3XL C14 C15 C16 120.102 1.50 +3XL C14 C15 H7 120.010 1.50 +3XL C16 C15 H7 119.888 1.50 +3XL C13 C14 C15 120.519 1.50 +3XL C13 C14 H8 119.545 1.50 +3XL C15 C14 H8 119.935 1.50 +3XL C12 C13 C14 120.065 1.50 +3XL C12 C13 H9 119.646 1.60 +3XL C14 C13 H9 120.289 1.50 +3XL O1 C12 C13 119.938 3.00 +3XL O1 C12 C11 119.429 3.00 +3XL C13 C12 C11 120.633 1.50 +3XL C12 O1 H10 109.555 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -170,86 +209,129 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3XL const_sp2_sp2_5 C9 C10 C7 C6 0.000 5.0 2 -3XL const_60 C5 C4 C7 C10 0.000 10.0 2 -3XL const_45 C7 C4 C5 C1 180.000 10.0 2 -3XL const_49 C11 C1 C5 C4 180.000 10.0 2 -3XL sp2_sp2_3 C5 C1 C11 C12 180.000 5.0 2 -3XL const_71 C12 C11 C16 C15 0.000 10.0 2 -3XL const_22 C1 C11 C12 O1 0.000 10.0 2 -3XL const_35 C14 C15 C16 C11 0.000 10.0 2 -3XL const_31 C13 C14 C15 C16 0.000 10.0 2 -3XL const_27 C12 C13 C14 C15 0.000 10.0 2 -3XL const_25 O1 C12 C13 C14 180.000 10.0 2 -3XL other_tor_1 N4 C17 C9 C10 90.000 10.0 1 -3XL sp2_sp2_1 C13 C12 O1 H10 180.000 5.0 2 -3XL const_sp2_sp2_2 C7 C10 C9 C17 180.000 5.0 2 -3XL const_66 C17 C9 N3 C8 180.000 10.0 2 -3XL const_17 C6 C8 N3 C9 0.000 10.0 2 -3XL const_13 C7 C6 C8 N3 0.000 10.0 2 -3XL const_sp2_sp2_9 C8 C6 C7 C10 0.000 5.0 2 -3XL const_67 C7 C6 N2 C3 0.000 10.0 2 -3XL const_61 C4 C3 N2 C6 0.000 10.0 2 -3XL const_39 N2 C3 C4 C7 0.000 10.0 2 -3XL const_75 C4 C3 N1 C2 0.000 10.0 2 -3XL const_55 C1 C2 N1 C3 0.000 10.0 2 -3XL const_51 C5 C1 C2 N1 0.000 10.0 2 +3XL const_0 C9 C10 C7 C6 0.000 0.0 1 +3XL const_1 C5 C4 C7 C10 0.000 0.0 1 +3XL const_2 C7 C4 C5 C1 180.000 0.0 1 +3XL const_3 C11 C1 C5 C4 180.000 0.0 1 +3XL sp2_sp2_1 C5 C1 C11 C12 180.000 5.0 2 +3XL const_4 C12 C11 C16 C15 0.000 0.0 1 +3XL const_5 C1 C11 C12 O1 0.000 0.0 1 +3XL const_6 C14 C15 C16 C11 0.000 0.0 1 +3XL const_7 C13 C14 C15 C16 0.000 0.0 1 +3XL const_8 C12 C13 C14 C15 0.000 0.0 1 +3XL const_9 O1 C12 C13 C14 180.000 0.0 1 +3XL sp2_sp2_2 C13 C12 O1 H10 180.000 5.0 2 +3XL const_10 C7 C10 C9 C17 180.000 0.0 1 +3XL const_11 C17 C9 N3 C8 180.000 0.0 1 +3XL const_12 C6 C8 N3 C9 0.000 0.0 1 +3XL const_13 C7 C6 C8 N3 0.000 0.0 1 +3XL const_14 C8 C6 C7 C10 0.000 0.0 1 +3XL const_15 C7 C6 N2 C3 0.000 0.0 1 +3XL const_16 C4 C3 N2 C6 0.000 0.0 1 +3XL const_17 N2 C3 C4 C7 0.000 0.0 1 +3XL const_18 C4 C3 N1 C2 0.000 0.0 1 +3XL const_19 C1 C2 N1 C3 0.000 0.0 1 +3XL const_20 C5 C1 C2 N1 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3XL plan-1 C1 0.020 -3XL plan-1 C10 0.020 -3XL plan-1 C11 0.020 -3XL plan-1 C17 0.020 -3XL plan-1 C2 0.020 -3XL plan-1 C3 0.020 -3XL plan-1 C4 0.020 -3XL plan-1 C5 0.020 -3XL plan-1 C6 0.020 -3XL plan-1 C7 0.020 -3XL plan-1 C8 0.020 -3XL plan-1 C9 0.020 -3XL plan-1 H1 0.020 -3XL plan-1 H2 0.020 -3XL plan-1 H3 0.020 -3XL plan-1 H4 0.020 -3XL plan-1 H5 0.020 -3XL plan-1 N1 0.020 -3XL plan-1 N2 0.020 -3XL plan-1 N3 0.020 -3XL plan-2 C1 0.020 -3XL plan-2 C11 0.020 -3XL plan-2 C12 0.020 -3XL plan-2 C13 0.020 -3XL plan-2 C14 0.020 -3XL plan-2 C15 0.020 -3XL plan-2 C16 0.020 -3XL plan-2 H6 0.020 -3XL plan-2 H7 0.020 -3XL plan-2 H8 0.020 -3XL plan-2 H9 0.020 -3XL plan-2 O1 0.020 +3XL plan-1 C10 0.020 +3XL plan-1 C17 0.020 +3XL plan-1 C4 0.020 +3XL plan-1 C6 0.020 +3XL plan-1 C7 0.020 +3XL plan-1 C8 0.020 +3XL plan-1 C9 0.020 +3XL plan-1 H1 0.020 +3XL plan-1 H4 0.020 +3XL plan-1 N2 0.020 +3XL plan-1 N3 0.020 +3XL plan-2 C10 0.020 +3XL plan-2 C3 0.020 +3XL plan-2 C4 0.020 +3XL plan-2 C5 0.020 +3XL plan-2 C6 0.020 +3XL plan-2 C7 0.020 +3XL plan-2 C8 0.020 +3XL plan-2 H2 0.020 +3XL plan-2 N1 0.020 +3XL plan-2 N2 0.020 +3XL plan-3 C1 0.020 +3XL plan-3 C11 0.020 +3XL plan-3 C2 0.020 +3XL plan-3 C3 0.020 +3XL plan-3 C4 0.020 +3XL plan-3 C5 0.020 +3XL plan-3 C7 0.020 +3XL plan-3 H3 0.020 +3XL plan-3 H5 0.020 +3XL plan-3 N1 0.020 +3XL plan-3 N2 0.020 +3XL plan-4 C1 0.020 +3XL plan-4 C11 0.020 +3XL plan-4 C12 0.020 +3XL plan-4 C13 0.020 +3XL plan-4 C14 0.020 +3XL plan-4 C15 0.020 +3XL plan-4 C16 0.020 +3XL plan-4 H6 0.020 +3XL plan-4 H7 0.020 +3XL plan-4 H8 0.020 +3XL plan-4 H9 0.020 +3XL plan-4 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3XL ring-1 C9 YES +3XL ring-1 N3 YES +3XL ring-1 C8 YES +3XL ring-1 C6 YES +3XL ring-1 C10 YES +3XL ring-1 C7 YES +3XL ring-2 C6 YES +3XL ring-2 N2 YES +3XL ring-2 C3 YES +3XL ring-2 C7 YES +3XL ring-2 C4 YES +3XL ring-3 C3 YES +3XL ring-3 N1 YES +3XL ring-3 C2 YES +3XL ring-3 C4 YES +3XL ring-3 C5 YES +3XL ring-3 C1 YES +3XL ring-4 C11 YES +3XL ring-4 C16 YES +3XL ring-4 C15 YES +3XL ring-4 C14 YES +3XL ring-4 C13 YES +3XL ring-4 C12 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3XL SMILES ACDLabs 12.01 N#Cc4ncc2c(c1cc(cnc1n2)c3ccccc3O)c4 -3XL InChI InChI 1.03 InChI=1S/C17H10N4O/c18-7-11-6-13-14-5-10(12-3-1-2-4-16(12)22)8-20-17(14)21-15(13)9-19-11/h1-6,8-9,22H,(H,20,21) -3XL InChIKey InChI 1.03 NMTUQTHXOJLRMZ-UHFFFAOYSA-N -3XL SMILES_CANONICAL CACTVS 3.385 Oc1ccccc1c2cnc3[nH]c4cnc(cc4c3c2)C#N -3XL SMILES CACTVS 3.385 Oc1ccccc1c2cnc3[nH]c4cnc(cc4c3c2)C#N -3XL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1ccc(c(c1)c2cc3c4cc(ncc4[nH]c3nc2)C#N)O -3XL SMILES "OpenEye OEToolkits" 1.7.6 c1ccc(c(c1)c2cc3c4cc(ncc4[nH]c3nc2)C#N)O +3XL SMILES ACDLabs 12.01 "N#Cc4ncc2c(c1cc(cnc1n2)c3ccccc3O)c4" +3XL InChI InChI 1.03 "InChI=1S/C17H10N4O/c18-7-11-6-13-14-5-10(12-3-1-2-4-16(12)22)8-20-17(14)21-15(13)9-19-11/h1-6,8-9,22H,(H,20,21)" +3XL InChIKey InChI 1.03 NMTUQTHXOJLRMZ-UHFFFAOYSA-N +3XL SMILES_CANONICAL CACTVS 3.385 "Oc1ccccc1c2cnc3[nH]c4cnc(cc4c3c2)C#N" +3XL SMILES CACTVS 3.385 "Oc1ccccc1c2cnc3[nH]c4cnc(cc4c3c2)C#N" +3XL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)c2cc3c4cc(ncc4[nH]c3nc2)C#N)O" +3XL SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)c2cc3c4cc(ncc4[nH]c3nc2)C#N)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3XL acedrg 243 "dictionary generator" -3XL acedrg_database 11 "data source" -3XL rdkit 2017.03.2 "Chemoinformatics tool" -3XL refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3XL acedrg 326 "dictionary generator" +3XL acedrg_database 12 "data source" +3XL rdkit 2023.03.3 "Chemoinformatics tool" +3XL servalcat 0.4.120 'optimization tool' diff --git a/3/3XW.cif b/3/3XW.cif index 283966750..2ca551e77 100644 --- a/3/3XW.cif +++ b/3/3XW.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,168 +7,242 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3XW 3XW 4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile NON-POLYMER 67 40 . -# +3XW 3XW "4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile" NON-POLYMER 67 40 . + data_comp_3XW -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3XW C4 C CR56 0 13.113 8.268 13.198 -3XW C5 C CR56 0 13.539 9.418 12.472 -3XW C6 C CR6 0 12.530 10.265 11.944 -3XW N1 N NRD6 0 11.228 9.938 12.152 -3XW N3 N NRD6 0 11.811 7.977 13.386 -3XW FAC F F 0 17.332 7.404 11.041 -3XW CBN C CT 0 17.518 7.082 12.318 -3XW FAD F F 0 18.820 6.872 12.488 -3XW FAE F F 0 16.899 5.925 12.529 -3XW CAT C CH2 0 17.005 8.165 13.247 -3XW CBD C CR5 0 15.562 8.468 13.061 -3XW SAZ S S2 0 14.443 7.421 13.726 -3XW CAM C CR15 0 14.980 9.499 12.415 -3XW C2 C CR16 0 10.936 8.830 12.852 -3XW NAX N NH1 0 12.829 11.395 11.229 -3XW CBK C CH1 0 11.862 12.400 10.798 -3XW CAO C CH2 0 11.340 13.218 11.967 -3XW CAQ C CH2 0 10.407 14.322 11.483 -3XW CAN C CH2 0 12.463 13.307 9.739 -3XW CAP C CH2 0 11.492 14.410 9.347 -3XW NBL N NT 0 11.068 15.190 10.509 -3XW CAR C CH2 0 10.199 16.306 10.105 -3XW CBE C CR6 0 10.104 17.404 11.142 -3XW CBB C CR6 0 8.911 17.683 11.847 -3XW CAA C CH3 0 7.653 16.886 11.604 -3XW CAH C CR16 0 11.256 18.172 11.399 -3XW CAI C CR16 0 11.270 19.200 12.325 -3XW CBJ C CR56 0 10.090 19.469 13.018 -3XW CBG C CR56 0 8.903 18.732 12.800 -3XW CAL C CR15 0 7.906 19.272 13.669 -3XW CBC C CR5 0 8.512 20.324 14.392 -3XW CAF C CSP 0 7.880 21.134 15.368 -3XW NAB N NSP 0 7.352 21.835 16.111 -3XW NBM N NT 0 9.826 20.441 14.008 -3XW CAS C CH2 0 10.821 21.398 14.480 -3XW CBA C CR5 0 10.976 22.489 13.468 -3XW CAJ C CR15 0 9.985 23.347 13.011 -3XW NAU N NR5 0 10.556 24.155 12.105 -3XW NAY N NRD5 0 11.863 23.860 11.949 -3XW CAK C CR15 0 12.112 22.846 12.775 -3XW H1 H H 0 17.518 8.980 13.098 -3XW H2 H H 0 17.151 7.888 14.169 -3XW H4 H H 0 15.451 10.188 11.979 -3XW H5 H H 0 10.030 8.637 12.977 -3XW H6 H H 0 13.666 11.524 11.012 -3XW H7 H H 0 11.094 11.939 10.389 -3XW H8 H H 0 10.857 12.631 12.588 -3XW H9 H H 0 12.096 13.616 12.449 -3XW H10 H H 0 10.115 14.849 12.247 -3XW H11 H H 0 9.619 13.921 11.075 -3XW H12 H H 0 12.692 12.774 8.947 -3XW H13 H H 0 13.291 13.707 10.086 -3XW H14 H H 0 10.710 14.016 8.922 -3XW H15 H H 0 11.923 14.997 8.701 -3XW H17 H H 0 9.307 15.956 9.899 -3XW H18 H H 0 10.553 16.701 9.279 -3XW H19 H H 0 6.954 17.166 12.216 -3XW H20 H H 0 7.836 15.943 11.739 -3XW H21 H H 0 7.353 17.028 10.691 -3XW H22 H H 0 12.041 17.983 10.928 -3XW H23 H H 0 12.048 19.700 12.481 -3XW H24 H H 0 7.015 18.978 13.742 -3XW H25 H H 0 11.679 20.943 14.606 -3XW H26 H H 0 10.543 21.779 15.338 -3XW H27 H H 0 9.069 23.381 13.275 -3XW H28 H H 0 10.165 24.801 11.654 -3XW H29 H H 0 13.008 22.463 12.831 +3XW C4 C1 C CR56 0 13.034 8.099 13.273 +3XW C5 C2 C CR56 0 13.476 9.243 12.622 +3XW C6 C3 C CR6 0 12.483 10.138 12.136 +3XW N1 N1 N N20 0 11.184 9.817 12.340 +3XW N3 N2 N N20 0 11.737 7.798 13.466 +3XW FAC F1 F F 0 17.442 7.987 10.971 +3XW CBN C4 C CT 0 17.595 7.274 12.086 +3XW FAD F2 F F 0 18.902 7.056 12.218 +3XW FAE F3 F F 0 17.036 6.088 11.855 +3XW CAT C5 C CH2 0 17.008 7.955 13.282 +3XW CBD C6 C CR5 0 15.536 8.248 13.145 +3XW SAZ S1 S S2 0 14.361 7.138 13.790 +3XW CAM C7 C CR15 0 14.937 9.307 12.560 +3XW C2 C8 C CR16 0 10.876 8.683 12.984 +3XW NAX N3 N NH1 0 12.792 11.304 11.481 +3XW CBK C9 C CH1 0 11.887 12.320 10.937 +3XW CAO C10 C CH2 0 11.395 13.208 12.078 +3XW CAQ C11 C CH2 0 10.488 14.321 11.565 +3XW CAN C12 C CH2 0 12.506 13.157 9.816 +3XW CAP C13 C CH2 0 11.582 14.293 9.380 +3XW NBL N4 N N30 0 11.145 15.128 10.518 +3XW CAR C14 C CH2 0 10.307 16.271 10.079 +3XW CBE C15 C CR6 0 10.153 17.391 11.105 +3XW CBB C16 C CR6 0 8.977 17.652 11.845 +3XW CAA C17 C CH3 0 7.709 16.845 11.683 +3XW CAH C18 C CR16 0 11.282 18.186 11.312 +3XW CAI C19 C CR16 0 11.311 19.238 12.203 +3XW CBJ C20 C CR56 0 10.156 19.509 12.934 +3XW CBG C21 C CR56 0 8.989 18.740 12.774 +3XW CAL C22 C CR15 0 8.016 19.294 13.670 +3XW CBC C23 C CR5 0 8.588 20.353 14.331 +3XW CAF C24 C CSP 0 7.945 21.166 15.305 +3XW NAB N5 N NSP 0 7.429 21.817 16.086 +3XW NBM N6 N NH0 0 9.898 20.492 13.896 +3XW CAS C25 C CH2 0 10.859 21.506 14.334 +3XW CBA C26 C CR5 0 10.907 22.653 13.367 +3XW CAJ C27 C CR15 0 10.061 23.733 13.330 +3XW NAU N7 N NH1 0 10.461 24.500 12.304 +3XW NAY N8 N N20 0 11.522 23.964 11.671 +3XW CAK C28 C CR15 0 11.788 22.830 12.326 +3XW H1 H1 H H 0 17.487 8.802 13.434 +3XW H2 H2 H H 0 17.146 7.386 14.073 +3XW H4 H4 H H 0 15.423 9.994 12.164 +3XW H5 H5 H H 0 9.959 8.503 13.101 +3XW H6 H6 H H 0 13.641 11.471 11.387 +3XW H7 H7 H H 0 11.102 11.857 10.557 +3XW H8 H8 H H 0 12.171 13.602 12.542 +3XW H9 H9 H H 0 10.901 12.655 12.728 +3XW H10 H10 H H 0 10.250 14.892 12.318 +3XW H11 H11 H H 0 9.663 13.930 11.215 +3XW H12 H12 H H 0 12.695 12.574 9.044 +3XW H13 H13 H H 0 13.364 13.533 10.127 +3XW H14 H14 H H 0 10.802 13.915 8.926 +3XW H15 H15 H H 0 12.060 14.848 8.736 +3XW H17 H17 H H 0 9.425 15.942 9.797 +3XW H18 H18 H H 0 10.695 16.658 9.261 +3XW H19 H19 H H 0 7.058 17.107 12.351 +3XW H20 H20 H H 0 7.904 15.901 11.789 +3XW H21 H21 H H 0 7.340 16.999 10.799 +3XW H22 H22 H H 0 12.058 18.002 10.818 +3XW H23 H23 H H 0 12.097 19.754 12.314 +3XW H24 H24 H H 0 7.134 18.996 13.794 +3XW H25 H25 H H 0 11.753 21.106 14.401 +3XW H26 H26 H H 0 10.611 21.846 15.221 +3XW H27 H27 H H 0 9.331 23.923 13.912 +3XW H28 H28 H H 0 10.099 25.276 12.037 +3XW H29 H29 H H 0 12.490 22.256 12.085 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3XW C4 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a]){1|C<4>,1|N<2>,1|N<3>,2|H<1>} +3XW C5 C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]H)(C[6a]N[6a]N){1|C<3>,1|C<4>} +3XW C6 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NC[6]H){1|C<3>,1|N<2>,1|S<2>,2|H<1>} +3XW N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){2|C<3>} +3XW N3 N[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]N[6a]H){3|C<3>} +3XW FAC F(CCFF) +3XW CBN C(CC[5a]HH)(F)3 +3XW FAD F(CCFF) +3XW FAE F(CCFF) +3XW CAT C(C[5a]C[5a]S[5a])(CF3)(H)2 +3XW CBD C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){1|C<3>,1|N<2>} +3XW SAZ S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|H<1>,2|C<3>} +3XW CAM C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|N<3>,2|N<2>} +3XW C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,1|N<3>,1|S<2>} +3XW NAX N(C[6a]C[5a,6a]N[6a])(C[6]C[6]2H)(H) +3XW CBK C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|N<3>,4|H<1>} +3XW CAO C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +3XW CAQ C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +3XW CAN C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +3XW CAP C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +3XW NBL N[6](C[6]C[6]HH)2(CC[6a]HH){1|C<4>,4|H<1>} +3XW CAR C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +3XW CBE C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(CN[6]HH){1|H<1>,2|C<3>} +3XW CBB C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(CH3){1|N<3>,2|C<3>,2|H<1>} +3XW CAA C(C[6a]C[5a,6a]C[6a])(H)3 +3XW CAH C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|N<3>} +3XW CAI C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){2|C<4>,3|C<3>} +3XW CBJ C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<2>,1|C<3>,1|C<4>,2|H<1>} +3XW CBG C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +3XW CAL C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|C<4>} +3XW CBC C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CN){2|C<3>} +3XW CAF C(C[5a]C[5a]N[5a])(N) +3XW NAB N(CC[5a]) +3XW NBM N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[5a]HH){2|C<3>,2|H<1>} +3XW CAS C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]2)(H)2 +3XW CBA C[5a](C[5a]N[5a]H)2(CN[5a]HH){1|H<1>} +3XW CAJ C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H){1|H<1>} +3XW NAU N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +3XW NAY N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>} +3XW CAK C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){2|H<1>} +3XW H1 H(CC[5a]CH) +3XW H2 H(CC[5a]CH) +3XW H4 H(C[5a]C[5a,6a]C[5a]) +3XW H5 H(C[6a]N[6a]2) +3XW H6 H(NC[6a]C[6]) +3XW H7 H(C[6]C[6]2N) +3XW H8 H(C[6]C[6]2H) +3XW H9 H(C[6]C[6]2H) +3XW H10 H(C[6]C[6]N[6]H) +3XW H11 H(C[6]C[6]N[6]H) +3XW H12 H(C[6]C[6]2H) +3XW H13 H(C[6]C[6]2H) +3XW H14 H(C[6]C[6]N[6]H) +3XW H15 H(C[6]C[6]N[6]H) +3XW H17 H(CC[6a]N[6]H) +3XW H18 H(CC[6a]N[6]H) +3XW H19 H(CC[6a]HH) +3XW H20 H(CC[6a]HH) +3XW H21 H(CC[6a]HH) +3XW H22 H(C[6a]C[6a]2) +3XW H23 H(C[6a]C[5a,6a]C[6a]) +3XW H24 H(C[5a]C[5a,6a]C[5a]) +3XW H25 H(CC[5a]N[5a]H) +3XW H26 H(CC[5a]N[5a]H) +3XW H27 H(C[5a]C[5a]N[5a]) +3XW H28 H(N[5a]C[5a]N[5a]) +3XW H29 H(C[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3XW C4 C5 DOUBLE y 1.401 0.0200 1.401 0.0200 -3XW C4 N3 SINGLE y 1.338 0.0176 1.338 0.0176 -3XW C4 SAZ SINGLE y 1.695 0.0200 1.695 0.0200 -3XW C5 C6 SINGLE y 1.414 0.0103 1.414 0.0103 -3XW C5 CAM SINGLE y 1.432 0.0110 1.432 0.0110 -3XW C6 N1 DOUBLE y 1.353 0.0100 1.353 0.0100 -3XW C6 NAX SINGLE n 1.351 0.0200 1.351 0.0200 -3XW N1 C2 SINGLE y 1.339 0.0100 1.339 0.0100 -3XW N3 C2 DOUBLE y 1.330 0.0100 1.330 0.0100 -3XW FAC CBN SINGLE n 1.329 0.0135 1.329 0.0135 -3XW CBN FAD SINGLE n 1.329 0.0135 1.329 0.0135 -3XW CBN FAE SINGLE n 1.329 0.0135 1.329 0.0135 -3XW CBN CAT SINGLE n 1.515 0.0200 1.515 0.0200 -3XW CAT CBD SINGLE n 1.486 0.0100 1.486 0.0100 -3XW CBD SAZ SINGLE y 1.695 0.0200 1.695 0.0200 -3XW CBD CAM DOUBLE y 1.338 0.0151 1.338 0.0151 -3XW NAX CBK SINGLE n 1.457 0.0100 1.457 0.0100 -3XW CBK CAO SINGLE n 1.517 0.0100 1.517 0.0100 -3XW CBK CAN SINGLE n 1.517 0.0100 1.517 0.0100 -3XW CAO CAQ SINGLE n 1.517 0.0183 1.517 0.0183 -3XW CAQ NBL SINGLE n 1.458 0.0100 1.458 0.0100 -3XW CAN CAP SINGLE n 1.517 0.0183 1.517 0.0183 -3XW CAP NBL SINGLE n 1.458 0.0100 1.458 0.0100 -3XW NBL CAR SINGLE n 1.465 0.0100 1.465 0.0100 -3XW CAR CBE SINGLE n 1.509 0.0100 1.509 0.0100 -3XW CBE CBB DOUBLE y 1.403 0.0111 1.403 0.0111 -3XW CBE CAH SINGLE y 1.398 0.0200 1.398 0.0200 -3XW CBB CAA SINGLE n 1.505 0.0100 1.505 0.0100 -3XW CBB CBG SINGLE y 1.406 0.0127 1.406 0.0127 -3XW CAH CAI DOUBLE y 1.375 0.0200 1.375 0.0200 -3XW CAI CBJ SINGLE y 1.392 0.0100 1.392 0.0100 -3XW CBJ CBG DOUBLE y 1.410 0.0100 1.410 0.0100 -3XW CBJ NBM SINGLE y 1.408 0.0200 1.408 0.0200 -3XW CBG CAL SINGLE y 1.429 0.0113 1.429 0.0113 -3XW CAL CBC DOUBLE y 1.417 0.0200 1.417 0.0200 -3XW CBC CAF SINGLE n 1.417 0.0100 1.417 0.0100 -3XW CBC NBM SINGLE y 1.371 0.0105 1.371 0.0105 -3XW CAF NAB TRIPLE n 1.149 0.0200 1.149 0.0200 -3XW NBM CAS SINGLE n 1.459 0.0100 1.459 0.0100 -3XW CAS CBA SINGLE n 1.497 0.0100 1.497 0.0100 -3XW CBA CAJ DOUBLE y 1.397 0.0200 1.397 0.0200 -3XW CBA CAK SINGLE y 1.382 0.0200 1.382 0.0200 -3XW CAJ NAU SINGLE y 1.342 0.0100 1.342 0.0100 -3XW NAU NAY SINGLE y 1.346 0.0100 1.346 0.0100 -3XW NAY CAK DOUBLE y 1.330 0.0100 1.330 0.0100 -3XW CAT H1 SINGLE n 1.089 0.0100 0.974 0.0100 -3XW CAT H2 SINGLE n 1.089 0.0100 0.974 0.0100 -3XW CAM H4 SINGLE n 1.082 0.0130 0.942 0.0149 -3XW C2 H5 SINGLE n 1.082 0.0130 0.935 0.0100 -3XW NAX H6 SINGLE n 1.016 0.0100 0.873 0.0200 -3XW CBK H7 SINGLE n 1.089 0.0100 0.985 0.0100 -3XW CAO H8 SINGLE n 1.089 0.0100 0.982 0.0100 -3XW CAO H9 SINGLE n 1.089 0.0100 0.982 0.0100 -3XW CAQ H10 SINGLE n 1.089 0.0100 0.973 0.0129 -3XW CAQ H11 SINGLE n 1.089 0.0100 0.973 0.0129 -3XW CAN H12 SINGLE n 1.089 0.0100 0.982 0.0100 -3XW CAN H13 SINGLE n 1.089 0.0100 0.982 0.0100 -3XW CAP H14 SINGLE n 1.089 0.0100 0.973 0.0129 -3XW CAP H15 SINGLE n 1.089 0.0100 0.973 0.0129 -3XW CAR H17 SINGLE n 1.089 0.0100 0.982 0.0103 -3XW CAR H18 SINGLE n 1.089 0.0100 0.982 0.0103 -3XW CAA H19 SINGLE n 1.089 0.0100 0.971 0.0120 -3XW CAA H20 SINGLE n 1.089 0.0100 0.971 0.0120 -3XW CAA H21 SINGLE n 1.089 0.0100 0.971 0.0120 -3XW CAH H22 SINGLE n 1.082 0.0130 0.935 0.0103 -3XW CAI H23 SINGLE n 1.082 0.0130 0.938 0.0185 -3XW CAL H24 SINGLE n 1.082 0.0130 0.942 0.0152 -3XW CAS H25 SINGLE n 1.089 0.0100 0.979 0.0148 -3XW CAS H26 SINGLE n 1.089 0.0100 0.979 0.0148 -3XW CAJ H27 SINGLE n 1.082 0.0130 0.954 0.0134 -3XW NAU H28 SINGLE n 1.016 0.0100 0.880 0.0100 -3XW CAK H29 SINGLE n 1.082 0.0130 0.976 0.0200 +3XW C4 C5 DOUBLE y 1.388 0.0127 1.388 0.0127 +3XW C4 N3 SINGLE y 1.348 0.0128 1.348 0.0128 +3XW C4 SAZ SINGLE y 1.723 0.0100 1.723 0.0100 +3XW C5 C6 SINGLE y 1.420 0.0104 1.420 0.0104 +3XW C5 CAM SINGLE y 1.443 0.0200 1.443 0.0200 +3XW C6 N1 DOUBLE y 1.349 0.0100 1.349 0.0100 +3XW C6 NAX SINGLE n 1.345 0.0188 1.345 0.0188 +3XW N1 C2 SINGLE y 1.339 0.0100 1.339 0.0100 +3XW N3 C2 DOUBLE y 1.327 0.0100 1.327 0.0100 +3XW FAC CBN SINGLE n 1.332 0.0100 1.332 0.0100 +3XW CBN FAD SINGLE n 1.332 0.0100 1.332 0.0100 +3XW CBN FAE SINGLE n 1.332 0.0100 1.332 0.0100 +3XW CBN CAT SINGLE n 1.496 0.0100 1.496 0.0100 +3XW CAT CBD SINGLE n 1.508 0.0173 1.508 0.0173 +3XW CBD SAZ SINGLE y 1.743 0.0100 1.743 0.0100 +3XW CBD CAM DOUBLE y 1.348 0.0100 1.348 0.0100 +3XW NAX CBK SINGLE n 1.458 0.0107 1.458 0.0107 +3XW CBK CAO SINGLE n 1.518 0.0127 1.518 0.0127 +3XW CBK CAN SINGLE n 1.518 0.0127 1.518 0.0127 +3XW CAO CAQ SINGLE n 1.520 0.0101 1.520 0.0101 +3XW CAQ NBL SINGLE n 1.460 0.0100 1.460 0.0100 +3XW CAN CAP SINGLE n 1.520 0.0101 1.520 0.0101 +3XW CAP NBL SINGLE n 1.460 0.0100 1.460 0.0100 +3XW NBL CAR SINGLE n 1.467 0.0103 1.467 0.0103 +3XW CAR CBE SINGLE n 1.507 0.0160 1.507 0.0160 +3XW CBE CBB DOUBLE y 1.404 0.0106 1.404 0.0106 +3XW CBE CAH SINGLE y 1.395 0.0109 1.395 0.0109 +3XW CBB CAA SINGLE n 1.507 0.0100 1.507 0.0100 +3XW CBB CBG SINGLE y 1.423 0.0152 1.423 0.0152 +3XW CAH CAI DOUBLE y 1.380 0.0100 1.380 0.0100 +3XW CAI CBJ SINGLE y 1.393 0.0100 1.393 0.0100 +3XW CBJ CBG DOUBLE y 1.408 0.0100 1.408 0.0100 +3XW CBJ NBM SINGLE y 1.390 0.0156 1.390 0.0156 +3XW CBG CAL SINGLE y 1.434 0.0200 1.434 0.0200 +3XW CAL CBC DOUBLE y 1.376 0.0147 1.376 0.0147 +3XW CBC CAF SINGLE n 1.421 0.0100 1.421 0.0100 +3XW CBC NBM SINGLE y 1.383 0.0126 1.383 0.0126 +3XW CAF NAB TRIPLE n 1.141 0.0100 1.141 0.0100 +3XW NBM CAS SINGLE n 1.463 0.0100 1.463 0.0100 +3XW CAS CBA SINGLE n 1.501 0.0100 1.501 0.0100 +3XW CBA CAJ DOUBLE y 1.374 0.0100 1.374 0.0100 +3XW CBA CAK SINGLE y 1.378 0.0200 1.378 0.0200 +3XW CAJ NAU SINGLE y 1.343 0.0100 1.343 0.0100 +3XW NAU NAY SINGLE y 1.343 0.0152 1.343 0.0152 +3XW NAY CAK DOUBLE y 1.335 0.0100 1.335 0.0100 +3XW CAT H1 SINGLE n 1.092 0.0100 0.985 0.0142 +3XW CAT H2 SINGLE n 1.092 0.0100 0.985 0.0142 +3XW CAM H4 SINGLE n 1.085 0.0150 0.930 0.0100 +3XW C2 H5 SINGLE n 1.085 0.0150 0.942 0.0105 +3XW NAX H6 SINGLE n 1.013 0.0120 0.869 0.0200 +3XW CBK H7 SINGLE n 1.092 0.0100 0.987 0.0100 +3XW CAO H8 SINGLE n 1.092 0.0100 0.986 0.0100 +3XW CAO H9 SINGLE n 1.092 0.0100 0.986 0.0100 +3XW CAQ H10 SINGLE n 1.092 0.0100 0.973 0.0187 +3XW CAQ H11 SINGLE n 1.092 0.0100 0.973 0.0187 +3XW CAN H12 SINGLE n 1.092 0.0100 0.986 0.0100 +3XW CAN H13 SINGLE n 1.092 0.0100 0.986 0.0100 +3XW CAP H14 SINGLE n 1.092 0.0100 0.973 0.0187 +3XW CAP H15 SINGLE n 1.092 0.0100 0.973 0.0187 +3XW CAR H17 SINGLE n 1.092 0.0100 0.982 0.0141 +3XW CAR H18 SINGLE n 1.092 0.0100 0.982 0.0141 +3XW CAA H19 SINGLE n 1.092 0.0100 0.970 0.0125 +3XW CAA H20 SINGLE n 1.092 0.0100 0.970 0.0125 +3XW CAA H21 SINGLE n 1.092 0.0100 0.970 0.0125 +3XW CAH H22 SINGLE n 1.085 0.0150 0.938 0.0104 +3XW CAI H23 SINGLE n 1.085 0.0150 0.947 0.0200 +3XW CAL H24 SINGLE n 1.085 0.0150 0.939 0.0100 +3XW CAS H25 SINGLE n 1.092 0.0100 0.982 0.0153 +3XW CAS H26 SINGLE n 1.092 0.0100 0.982 0.0153 +3XW CAJ H27 SINGLE n 1.085 0.0150 0.953 0.0123 +3XW NAU H28 SINGLE n 1.013 0.0120 0.897 0.0200 +3XW CAK H29 SINGLE n 1.085 0.0150 0.938 0.0191 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -177,134 +250,135 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3XW C5 C4 N3 122.412 2.68 -3XW C5 C4 SAZ 108.558 3.00 -3XW N3 C4 SAZ 129.030 3.00 -3XW C4 C5 C6 118.440 1.50 -3XW C4 C5 CAM 107.004 1.50 -3XW C6 C5 CAM 134.556 2.40 -3XW C5 C6 N1 118.749 1.50 -3XW C5 C6 NAX 123.074 2.29 -3XW N1 C6 NAX 118.177 1.88 -3XW C6 N1 C2 118.322 1.50 -3XW C4 N3 C2 115.778 1.50 -3XW FAC CBN FAD 107.197 1.50 -3XW FAC CBN FAE 107.197 1.50 -3XW FAC CBN CAT 111.267 1.50 -3XW FAD CBN FAE 107.197 1.50 -3XW FAD CBN CAT 111.267 1.50 -3XW FAE CBN CAT 111.267 1.50 -3XW CBN CAT CBD 113.284 1.50 -3XW CBN CAT H1 109.072 1.50 -3XW CBN CAT H2 109.072 1.50 -3XW CBD CAT H1 108.883 1.50 -3XW CBD CAT H2 108.883 1.50 -3XW H1 CAT H2 107.724 1.50 -3XW CAT CBD SAZ 120.145 3.00 -3XW CAT CBD CAM 131.297 2.41 -3XW SAZ CBD CAM 108.558 3.00 -3XW C4 SAZ CBD 108.558 3.00 -3XW C5 CAM CBD 107.321 1.50 -3XW C5 CAM H4 126.066 1.50 -3XW CBD CAM H4 126.613 1.50 -3XW N1 C2 N3 126.299 1.50 -3XW N1 C2 H5 116.831 1.50 -3XW N3 C2 H5 116.871 1.50 -3XW C6 NAX CBK 123.034 2.33 -3XW C6 NAX H6 118.342 1.52 -3XW CBK NAX H6 118.624 1.57 -3XW NAX CBK CAO 111.209 2.04 -3XW NAX CBK CAN 111.209 2.04 -3XW NAX CBK H7 108.206 1.50 -3XW CAO CBK CAN 110.769 1.50 -3XW CAO CBK H7 107.655 1.50 -3XW CAN CBK H7 107.655 1.50 -3XW CBK CAO CAQ 110.795 1.50 -3XW CBK CAO H8 109.341 1.50 -3XW CBK CAO H9 109.341 1.50 -3XW CAQ CAO H8 109.507 1.50 -3XW CAQ CAO H9 109.507 1.50 -3XW H8 CAO H9 108.048 1.50 -3XW CAO CAQ NBL 111.032 1.50 -3XW CAO CAQ H10 109.494 1.50 -3XW CAO CAQ H11 109.494 1.50 -3XW NBL CAQ H10 109.373 1.50 -3XW NBL CAQ H11 109.373 1.50 -3XW H10 CAQ H11 108.159 1.50 -3XW CBK CAN CAP 110.795 1.50 -3XW CBK CAN H12 109.341 1.50 -3XW CBK CAN H13 109.341 1.50 -3XW CAP CAN H12 109.507 1.50 -3XW CAP CAN H13 109.507 1.50 -3XW H12 CAN H13 108.048 1.50 -3XW CAN CAP NBL 111.032 1.50 -3XW CAN CAP H14 109.494 1.50 -3XW CAN CAP H15 109.494 1.50 -3XW NBL CAP H14 109.373 1.50 -3XW NBL CAP H15 109.373 1.50 -3XW H14 CAP H15 108.159 1.50 -3XW CAQ NBL CAP 109.879 1.50 -3XW CAQ NBL CAR 110.624 1.50 -3XW CAP NBL CAR 110.624 1.50 -3XW NBL CAR CBE 113.178 1.54 -3XW NBL CAR H17 108.958 1.50 -3XW NBL CAR H18 108.958 1.50 -3XW CBE CAR H17 109.072 1.50 -3XW CBE CAR H18 109.072 1.50 -3XW H17 CAR H18 107.841 1.50 -3XW CAR CBE CBB 119.929 1.78 -3XW CAR CBE CAH 119.717 1.50 -3XW CBB CBE CAH 120.354 1.50 -3XW CBE CBB CAA 120.450 1.50 -3XW CBE CBB CBG 119.527 1.50 -3XW CAA CBB CBG 120.023 1.50 -3XW CBB CAA H19 109.472 1.50 -3XW CBB CAA H20 109.472 1.50 -3XW CBB CAA H21 109.472 1.50 -3XW H19 CAA H20 109.424 1.50 -3XW H19 CAA H21 109.424 1.50 -3XW H20 CAA H21 109.424 1.50 -3XW CBE CAH CAI 122.186 1.50 -3XW CBE CAH H22 119.088 1.50 -3XW CAI CAH H22 118.726 1.50 -3XW CAH CAI CBJ 117.488 1.50 -3XW CAH CAI H23 121.266 1.50 -3XW CBJ CAI H23 121.246 1.50 -3XW CAI CBJ CBG 121.921 1.50 -3XW CAI CBJ NBM 130.495 1.50 -3XW CBG CBJ NBM 107.584 1.50 -3XW CBB CBG CBJ 118.523 1.50 -3XW CBB CBG CAL 133.640 3.00 -3XW CBJ CBG CAL 107.837 1.50 -3XW CBG CAL CBC 107.133 1.50 -3XW CBG CAL H24 126.022 1.50 -3XW CBC CAL H24 126.845 1.50 -3XW CAL CBC CAF 126.672 2.24 -3XW CAL CBC NBM 109.130 2.05 -3XW CAF CBC NBM 124.198 1.50 -3XW CBC CAF NAB 178.257 1.50 -3XW CBJ NBM CBC 107.594 1.50 -3XW CBJ NBM CAS 125.430 2.73 -3XW CBC NBM CAS 124.795 3.00 -3XW NBM CAS CBA 109.471 3.00 -3XW NBM CAS H25 108.856 1.50 -3XW NBM CAS H26 108.856 1.50 -3XW CBA CAS H25 108.919 1.50 -3XW CBA CAS H26 108.919 1.50 -3XW H25 CAS H26 107.843 1.50 -3XW CAS CBA CAJ 126.778 2.55 -3XW CAS CBA CAK 127.122 2.99 -3XW CAJ CBA CAK 106.100 1.50 -3XW CBA CAJ NAU 107.549 1.50 -3XW CBA CAJ H27 127.782 2.48 -3XW NAU CAJ H27 124.669 2.65 -3XW CAJ NAU NAY 110.730 1.50 -3XW CAJ NAU H28 126.969 2.02 -3XW NAY NAU H28 122.301 2.09 -3XW NAU NAY CAK 104.974 1.50 -3XW CBA CAK NAY 110.647 1.50 -3XW CBA CAK H29 128.864 3.00 -3XW NAY CAK H29 120.489 3.00 +3XW C5 C4 N3 124.014 1.50 +3XW C5 C4 SAZ 111.201 1.50 +3XW N3 C4 SAZ 124.785 1.50 +3XW C4 C5 C6 117.880 3.00 +3XW C4 C5 CAM 110.837 1.50 +3XW C6 C5 CAM 131.283 3.00 +3XW C5 C6 N1 118.512 1.50 +3XW C5 C6 NAX 123.446 1.50 +3XW N1 C6 NAX 118.042 3.00 +3XW C6 N1 C2 118.064 1.50 +3XW C4 N3 C2 115.626 1.50 +3XW FAC CBN FAD 106.564 1.50 +3XW FAC CBN FAE 106.564 1.50 +3XW FAC CBN CAT 112.529 1.50 +3XW FAD CBN FAE 106.564 1.50 +3XW FAD CBN CAT 112.529 1.50 +3XW FAE CBN CAT 112.529 1.50 +3XW CBN CAT CBD 113.837 3.00 +3XW CBN CAT H1 108.886 1.50 +3XW CBN CAT H2 108.886 1.50 +3XW CBD CAT H1 108.766 1.50 +3XW CBD CAT H2 108.766 1.50 +3XW H1 CAT H2 107.743 1.50 +3XW CAT CBD SAZ 120.132 1.50 +3XW CAT CBD CAM 128.850 1.68 +3XW SAZ CBD CAM 111.018 1.50 +3XW C4 SAZ CBD 95.594 1.50 +3XW C5 CAM CBD 111.350 1.50 +3XW C5 CAM H4 125.704 1.50 +3XW CBD CAM H4 122.946 1.50 +3XW N1 C2 N3 125.904 1.50 +3XW N1 C2 H5 116.572 1.50 +3XW N3 C2 H5 117.524 1.50 +3XW C6 NAX CBK 124.983 2.63 +3XW C6 NAX H6 117.696 3.00 +3XW CBK NAX H6 117.320 3.00 +3XW NAX CBK CAO 110.857 3.00 +3XW NAX CBK CAN 110.857 3.00 +3XW NAX CBK H7 108.403 1.50 +3XW CAO CBK CAN 110.630 1.50 +3XW CAO CBK H7 107.760 1.78 +3XW CAN CBK H7 107.760 1.78 +3XW CBK CAO CAQ 110.411 1.50 +3XW CBK CAO H8 109.327 1.50 +3XW CBK CAO H9 109.327 1.50 +3XW CAQ CAO H8 109.588 1.50 +3XW CAQ CAO H9 109.588 1.50 +3XW H8 CAO H9 108.077 1.50 +3XW CAO CAQ NBL 110.962 1.50 +3XW CAO CAQ H10 109.461 1.50 +3XW CAO CAQ H11 109.461 1.50 +3XW NBL CAQ H10 109.362 1.50 +3XW NBL CAQ H11 109.362 1.50 +3XW H10 CAQ H11 108.220 1.50 +3XW CBK CAN CAP 110.411 1.50 +3XW CBK CAN H12 109.327 1.50 +3XW CBK CAN H13 109.327 1.50 +3XW CAP CAN H12 109.588 1.50 +3XW CAP CAN H13 109.588 1.50 +3XW H12 CAN H13 108.077 1.50 +3XW CAN CAP NBL 110.962 1.50 +3XW CAN CAP H14 109.461 1.50 +3XW CAN CAP H15 109.461 1.50 +3XW NBL CAP H14 109.362 1.50 +3XW NBL CAP H15 109.362 1.50 +3XW H14 CAP H15 108.220 1.50 +3XW CAQ NBL CAP 109.985 1.50 +3XW CAQ NBL CAR 110.531 1.50 +3XW CAP NBL CAR 110.531 1.50 +3XW NBL CAR CBE 113.238 2.34 +3XW NBL CAR H17 108.907 1.50 +3XW NBL CAR H18 108.907 1.50 +3XW CBE CAR H17 109.180 1.50 +3XW CBE CAR H18 109.180 1.50 +3XW H17 CAR H18 107.874 3.00 +3XW CAR CBE CBB 120.020 3.00 +3XW CAR CBE CAH 119.694 1.75 +3XW CBB CBE CAH 120.287 1.50 +3XW CBE CBB CAA 120.975 1.74 +3XW CBE CBB CBG 118.653 1.50 +3XW CAA CBB CBG 120.373 2.46 +3XW CBB CAA H19 109.469 1.50 +3XW CBB CAA H20 109.469 1.50 +3XW CBB CAA H21 109.469 1.50 +3XW H19 CAA H20 109.392 1.50 +3XW H19 CAA H21 109.392 1.50 +3XW H20 CAA H21 109.392 1.50 +3XW CBE CAH CAI 122.110 1.50 +3XW CBE CAH H22 119.165 1.50 +3XW CAI CAH H22 118.725 1.50 +3XW CAH CAI CBJ 117.666 1.50 +3XW CAH CAI H23 121.121 1.50 +3XW CBJ CAI H23 121.213 1.50 +3XW CAI CBJ CBG 121.824 1.50 +3XW CAI CBJ NBM 129.937 2.15 +3XW CBG CBJ NBM 108.239 1.50 +3XW CBB CBG CBJ 119.460 1.95 +3XW CBB CBG CAL 133.222 3.00 +3XW CBJ CBG CAL 107.318 1.50 +3XW CBG CAL CBC 107.963 3.00 +3XW CBG CAL H24 126.509 1.50 +3XW CBC CAL H24 125.528 3.00 +3XW CAL CBC CAF 127.349 3.00 +3XW CAL CBC NBM 108.179 1.50 +3XW CAF CBC NBM 124.472 2.96 +3XW CBC CAF NAB 180.000 3.00 +3XW CBJ NBM CBC 108.301 1.50 +3XW CBJ NBM CAS 124.488 1.50 +3XW CBC NBM CAS 127.212 3.00 +3XW NBM CAS CBA 112.463 2.10 +3XW NBM CAS H25 108.778 2.52 +3XW NBM CAS H26 108.778 2.52 +3XW CBA CAS H25 108.968 1.50 +3XW CBA CAS H26 108.968 1.50 +3XW H25 CAS H26 108.154 1.50 +3XW CAS CBA CAJ 126.170 3.00 +3XW CAS CBA CAK 126.535 3.00 +3XW CAJ CBA CAK 107.295 3.00 +3XW CBA CAJ NAU 107.148 1.50 +3XW CBA CAJ H27 127.628 3.00 +3XW NAU CAJ H27 125.224 3.00 +3XW CAJ NAU NAY 111.072 1.50 +3XW CAJ NAU H28 127.244 3.00 +3XW NAY NAU H28 121.684 3.00 +3XW NAU NAY CAK 104.245 1.50 +3XW CBA CAK NAY 110.240 1.50 +3XW CBA CAK H29 126.722 3.00 +3XW NAY CAK H29 123.038 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -315,47 +389,47 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3XW const_sp2_sp2_1 N3 C4 C5 C6 0.000 5.0 2 -3XW const_71 C5 C4 SAZ CBD 0.000 10.0 2 -3XW const_69 C5 C4 N3 C2 0.000 10.0 2 -3XW const_24 CAT CBD SAZ C4 180.000 10.0 2 -3XW const_20 C5 CAM CBD CAT 180.000 10.0 2 -3XW sp2_sp3_8 C6 NAX CBK CAO 120.000 10.0 6 -3XW sp3_sp3_3 CAQ CAO CBK NAX -60.000 10.0 3 -3XW sp3_sp3_50 CAP CAN CBK NAX -60.000 10.0 3 -3XW sp3_sp3_10 CBK CAO CAQ NBL -60.000 10.0 3 -3XW sp3_sp3_20 CAO CAQ NBL CAR 180.000 10.0 3 -3XW sp3_sp3_31 CBK CAN CAP NBL 60.000 10.0 3 -3XW sp3_sp3_26 CAN CAP NBL CAR 60.000 10.0 3 -3XW const_15 C4 C5 CAM CBD 0.000 10.0 2 -3XW const_sp2_sp2_6 C4 C5 C6 NAX 180.000 5.0 2 -3XW sp3_sp3_59 CBE CAR NBL CAQ -60.000 10.0 3 -3XW sp2_sp3_14 CBB CBE CAR NBL -90.000 10.0 6 -3XW const_28 CAA CBB CBE CAR 0.000 10.0 2 -3XW const_74 CAI CAH CBE CAR 180.000 10.0 2 -3XW sp2_sp3_19 CBE CBB CAA H19 150.000 10.0 6 -3XW const_31 CAA CBB CBG CBJ 180.000 10.0 2 -3XW const_41 CBE CAH CAI CBJ 0.000 10.0 2 -3XW const_37 CAH CAI CBJ CBG 0.000 10.0 2 -3XW const_33 CBB CBG CBJ CAI 0.000 10.0 2 -3XW const_80 CAI CBJ NBM CAS 0.000 10.0 2 -3XW const_58 CBC CAL CBG CBB 180.000 10.0 2 -3XW const_62 CBG CAL CBC CAF 180.000 10.0 2 -3XW sp2_sp2_1 C5 C6 NAX CBK 180.000 5.0 2 -3XW const_10 NAX C6 N1 C2 180.000 10.0 2 -3XW other_tor_1 NAB CAF CBC CAL 90.000 10.0 1 -3XW const_68 CAF CBC NBM CAS 0.000 10.0 2 -3XW sp2_sp3_26 CBJ NBM CAS CBA -90.000 10.0 6 -3XW sp2_sp3_32 CAJ CBA CAS NBM -90.000 10.0 6 -3XW const_46 NAU CAJ CBA CAS 180.000 10.0 2 -3XW const_82 NAY CAK CBA CAS 180.000 10.0 2 -3XW const_49 CBA CAJ NAU NAY 0.000 10.0 2 -3XW const_53 CAJ NAU NAY CAK 0.000 10.0 2 -3XW const_55 CBA CAK NAY NAU 0.000 10.0 2 -3XW const_11 N3 C2 N1 C6 0.000 10.0 2 -3XW const_13 N1 C2 N3 C4 0.000 10.0 2 -3XW sp3_sp3_40 CBD CAT CBN FAC 180.000 10.0 3 -3XW sp2_sp3_2 SAZ CBD CAT CBN -90.000 10.0 6 +3XW const_0 N3 C4 C5 C6 0.000 0.0 1 +3XW const_1 C5 C4 SAZ CBD 0.000 0.0 1 +3XW const_2 C5 C4 N3 C2 0.000 0.0 1 +3XW const_3 CAT CBD SAZ C4 180.000 0.0 1 +3XW const_4 C5 CAM CBD CAT 180.000 0.0 1 +3XW sp2_sp3_1 C6 NAX CBK CAO 120.000 20.0 6 +3XW sp3_sp3_1 CAQ CAO CBK NAX -60.000 10.0 3 +3XW sp3_sp3_2 CAP CAN CBK NAX -60.000 10.0 3 +3XW sp3_sp3_3 CBK CAO CAQ NBL -60.000 10.0 3 +3XW sp3_sp3_4 CAO CAQ NBL CAR 180.000 10.0 3 +3XW sp3_sp3_5 CBK CAN CAP NBL 60.000 10.0 3 +3XW sp3_sp3_6 CAN CAP NBL CAR 60.000 10.0 3 +3XW const_5 C4 C5 CAM CBD 0.000 0.0 1 +3XW const_6 C4 C5 C6 NAX 180.000 0.0 1 +3XW sp3_sp3_7 CBE CAR NBL CAQ -60.000 10.0 3 +3XW sp2_sp3_2 CBB CBE CAR NBL -90.000 20.0 6 +3XW const_7 CAA CBB CBE CAR 0.000 0.0 1 +3XW const_8 CAI CAH CBE CAR 180.000 0.0 1 +3XW sp2_sp3_3 CBE CBB CAA H19 150.000 20.0 6 +3XW const_9 CAA CBB CBG CBJ 180.000 0.0 1 +3XW const_10 CBE CAH CAI CBJ 0.000 0.0 1 +3XW const_11 CAH CAI CBJ CBG 0.000 0.0 1 +3XW const_12 CBB CBG CBJ CAI 0.000 0.0 1 +3XW const_13 CAI CBJ NBM CAS 0.000 0.0 1 +3XW const_14 CBC CAL CBG CBB 180.000 0.0 1 +3XW const_15 CBG CAL CBC CAF 180.000 0.0 1 +3XW sp2_sp2_1 C5 C6 NAX CBK 180.000 5.0 2 +3XW const_16 NAX C6 N1 C2 180.000 0.0 1 +3XW const_17 CAF CBC NBM CAS 0.000 0.0 1 +3XW sp2_sp3_4 CBJ NBM CAS CBA -90.000 20.0 6 +3XW sp2_sp3_5 CAJ CBA CAS NBM -90.000 20.0 6 +3XW const_18 NAU CAJ CBA CAS 180.000 0.0 1 +3XW const_19 NAY CAK CBA CAS 180.000 0.0 1 +3XW const_20 CBA CAJ NAU NAY 0.000 0.0 1 +3XW const_21 CAJ NAU NAY CAK 0.000 0.0 1 +3XW const_22 CBA CAK NAY NAU 0.000 0.0 1 +3XW const_23 N3 C2 N1 C6 0.000 0.0 1 +3XW const_24 N1 C2 N3 C4 0.000 0.0 1 +3XW sp3_sp3_8 CBD CAT CBN FAC 180.000 10.0 3 +3XW sp2_sp3_6 SAZ CBD CAT CBN -90.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -364,75 +438,129 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -3XW chir_1 CBN FAC FAD FAE both -3XW chir_2 CBK NAX CAO CAN both -3XW chir_3 NBL CAR CAQ CAP both +3XW chir_1 CBN FAC FAD FAE both +3XW chir_2 CBK NAX CAO CAN both +3XW chir_3 NBL CAR CAQ CAP both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3XW plan-1 C2 0.020 -3XW plan-1 C4 0.020 -3XW plan-1 C5 0.020 -3XW plan-1 C6 0.020 -3XW plan-1 CAM 0.020 -3XW plan-1 CAT 0.020 -3XW plan-1 CBD 0.020 -3XW plan-1 H4 0.020 -3XW plan-1 H5 0.020 -3XW plan-1 N1 0.020 -3XW plan-1 N3 0.020 -3XW plan-1 NAX 0.020 -3XW plan-1 SAZ 0.020 -3XW plan-2 CAA 0.020 -3XW plan-2 CAF 0.020 -3XW plan-2 CAH 0.020 -3XW plan-2 CAI 0.020 -3XW plan-2 CAL 0.020 -3XW plan-2 CAR 0.020 -3XW plan-2 CAS 0.020 -3XW plan-2 CBB 0.020 -3XW plan-2 CBC 0.020 -3XW plan-2 CBE 0.020 -3XW plan-2 CBG 0.020 -3XW plan-2 CBJ 0.020 -3XW plan-2 H22 0.020 -3XW plan-2 H23 0.020 -3XW plan-2 H24 0.020 -3XW plan-2 NBM 0.020 -3XW plan-3 CAJ 0.020 -3XW plan-3 CAK 0.020 -3XW plan-3 CAS 0.020 -3XW plan-3 CBA 0.020 -3XW plan-3 H27 0.020 -3XW plan-3 H28 0.020 -3XW plan-3 H29 0.020 -3XW plan-3 NAU 0.020 -3XW plan-3 NAY 0.020 -3XW plan-4 C6 0.020 -3XW plan-4 CBK 0.020 -3XW plan-4 H6 0.020 -3XW plan-4 NAX 0.020 +3XW plan-1 C4 0.020 +3XW plan-1 C5 0.020 +3XW plan-1 C6 0.020 +3XW plan-1 CAM 0.020 +3XW plan-1 CAT 0.020 +3XW plan-1 CBD 0.020 +3XW plan-1 H4 0.020 +3XW plan-1 N3 0.020 +3XW plan-1 SAZ 0.020 +3XW plan-2 C2 0.020 +3XW plan-2 C4 0.020 +3XW plan-2 C5 0.020 +3XW plan-2 C6 0.020 +3XW plan-2 CAM 0.020 +3XW plan-2 H5 0.020 +3XW plan-2 N1 0.020 +3XW plan-2 N3 0.020 +3XW plan-2 NAX 0.020 +3XW plan-2 SAZ 0.020 +3XW plan-3 CAA 0.020 +3XW plan-3 CAH 0.020 +3XW plan-3 CAI 0.020 +3XW plan-3 CAL 0.020 +3XW plan-3 CAR 0.020 +3XW plan-3 CBB 0.020 +3XW plan-3 CBE 0.020 +3XW plan-3 CBG 0.020 +3XW plan-3 CBJ 0.020 +3XW plan-3 H22 0.020 +3XW plan-3 H23 0.020 +3XW plan-3 NBM 0.020 +3XW plan-4 CAF 0.020 +3XW plan-4 CAI 0.020 +3XW plan-4 CAL 0.020 +3XW plan-4 CAS 0.020 +3XW plan-4 CBB 0.020 +3XW plan-4 CBC 0.020 +3XW plan-4 CBG 0.020 +3XW plan-4 CBJ 0.020 +3XW plan-4 H24 0.020 +3XW plan-4 NBM 0.020 +3XW plan-5 CAJ 0.020 +3XW plan-5 CAK 0.020 +3XW plan-5 CAS 0.020 +3XW plan-5 CBA 0.020 +3XW plan-5 H27 0.020 +3XW plan-5 H28 0.020 +3XW plan-5 H29 0.020 +3XW plan-5 NAU 0.020 +3XW plan-5 NAY 0.020 +3XW plan-6 C6 0.020 +3XW plan-6 CBK 0.020 +3XW plan-6 H6 0.020 +3XW plan-6 NAX 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3XW ring-1 C4 YES +3XW ring-1 C5 YES +3XW ring-1 CBD YES +3XW ring-1 SAZ YES +3XW ring-1 CAM YES +3XW ring-2 C4 YES +3XW ring-2 C5 YES +3XW ring-2 C6 YES +3XW ring-2 N1 YES +3XW ring-2 N3 YES +3XW ring-2 C2 YES +3XW ring-3 CBK NO +3XW ring-3 CAO NO +3XW ring-3 CAQ NO +3XW ring-3 CAN NO +3XW ring-3 CAP NO +3XW ring-3 NBL NO +3XW ring-4 CBE YES +3XW ring-4 CBB YES +3XW ring-4 CAH YES +3XW ring-4 CAI YES +3XW ring-4 CBJ YES +3XW ring-4 CBG YES +3XW ring-5 CBJ YES +3XW ring-5 CBG YES +3XW ring-5 CAL YES +3XW ring-5 CBC YES +3XW ring-5 NBM YES +3XW ring-6 CBA YES +3XW ring-6 CAJ YES +3XW ring-6 NAU YES +3XW ring-6 NAY YES +3XW ring-6 CAK YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3XW SMILES ACDLabs 12.01 N#Cc2n(c1ccc(c(c1c2)C)CN5CCC(Nc3ncnc4sc(cc34)CC(F)(F)F)CC5)Cc6cnnc6 -3XW InChI InChI 1.03 InChI=1S/C28H27F3N8S/c1-17-19(2-3-25-23(17)8-21(11-32)39(25)14-18-12-35-36-13-18)15-38-6-4-20(5-7-38)37-26-24-9-22(10-28(29,30)31)40-27(24)34-16-33-26/h2-3,8-9,12-13,16,20H,4-7,10,14-15H2,1H3,(H,35,36)(H,33,34,37) -3XW InChIKey InChI 1.03 DETOMBLLEOZTMZ-UHFFFAOYSA-N -3XW SMILES_CANONICAL CACTVS 3.385 Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(Cc6c[nH]nc6)c(cc15)C#N -3XW SMILES CACTVS 3.385 Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(Cc6c[nH]nc6)c(cc15)C#N -3XW SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 Cc1c(ccc2c1cc(n2Cc3c[nH]nc3)C#N)CN4CCC(CC4)Nc5c6cc(sc6ncn5)CC(F)(F)F -3XW SMILES "OpenEye OEToolkits" 1.9.2 Cc1c(ccc2c1cc(n2Cc3c[nH]nc3)C#N)CN4CCC(CC4)Nc5c6cc(sc6ncn5)CC(F)(F)F +3XW SMILES ACDLabs 12.01 "N#Cc2n(c1ccc(c(c1c2)C)CN5CCC(Nc3ncnc4sc(cc34)CC(F)(F)F)CC5)Cc6cnnc6" +3XW InChI InChI 1.03 "InChI=1S/C28H27F3N8S/c1-17-19(2-3-25-23(17)8-21(11-32)39(25)14-18-12-35-36-13-18)15-38-6-4-20(5-7-38)37-26-24-9-22(10-28(29,30)31)40-27(24)34-16-33-26/h2-3,8-9,12-13,16,20H,4-7,10,14-15H2,1H3,(H,35,36)(H,33,34,37)" +3XW InChIKey InChI 1.03 DETOMBLLEOZTMZ-UHFFFAOYSA-N +3XW SMILES_CANONICAL CACTVS 3.385 "Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(Cc6c[nH]nc6)c(cc15)C#N" +3XW SMILES CACTVS 3.385 "Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(Cc6c[nH]nc6)c(cc15)C#N" +3XW SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(ccc2c1cc(n2Cc3c[nH]nc3)C#N)CN4CCC(CC4)Nc5c6cc(sc6ncn5)CC(F)(F)F" +3XW SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(ccc2c1cc(n2Cc3c[nH]nc3)C#N)CN4CCC(CC4)Nc5c6cc(sc6ncn5)CC(F)(F)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3XW acedrg 243 "dictionary generator" -3XW acedrg_database 11 "data source" -3XW rdkit 2017.03.2 "Chemoinformatics tool" -3XW refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3XW acedrg 326 "dictionary generator" +3XW acedrg_database 12 "data source" +3XW rdkit 2023.03.3 "Chemoinformatics tool" +3XW servalcat 0.4.120 'optimization tool' diff --git a/3/3XY.cif b/3/3XY.cif index c560840ef..073f5c5e2 100644 --- a/3/3XY.cif +++ b/3/3XY.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,141 +7,202 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3XY 3XY 5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile NON-POLYMER 54 33 . -# +3XY 3XY "5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile" NON-POLYMER 54 33 . + data_comp_3XY -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3XY C4 C CR56 0 13.732 7.656 11.805 -3XY C5 C CR56 0 13.726 9.007 12.255 -3XY C6 C CR6 0 12.571 9.783 11.973 -3XY N1 N NRD6 0 11.543 9.205 11.299 -3XY N3 N NRD6 0 12.692 7.116 11.137 -3XY FAB F F 0 19.467 8.170 13.162 -3XY CBG C CT 0 18.276 8.156 12.573 -3XY FAC F F 0 18.212 7.052 11.835 -3XY FAD F F 0 18.231 9.193 11.743 -3XY CAQ C CH2 0 17.152 8.207 13.592 -3XY CAY C CR5 0 15.798 8.292 12.984 -3XY SAV S S2 0 15.167 6.936 12.237 -3XY CAK C CR15 0 14.952 9.339 12.941 -3XY C2 C CR16 0 11.652 7.921 10.920 -3XY NAT N NH1 0 12.463 11.090 12.365 -3XY CBE C CH1 0 11.402 12.005 11.954 -3XY CAM C CH2 0 11.367 13.226 12.856 -3XY CAO C CH2 0 10.320 14.218 12.381 -3XY CAL C CH2 0 11.549 12.414 10.499 -3XY CAN C CH2 0 10.511 13.464 10.114 -3XY NBF N NT 0 10.572 14.627 10.999 -3XY CAP C CH2 0 9.636 15.676 10.572 -3XY CAW C CR6 0 9.948 17.030 11.165 -3XY CAI C CR16 0 9.045 17.648 12.024 -3XY CBA C CR56 0 9.358 18.904 12.570 -3XY CAJ C CR15 0 8.689 19.800 13.453 -3XY CAX C CR5 0 9.532 20.920 13.631 -3XY CAE C CSP 0 9.275 22.064 14.427 -3XY NAA N NSP 0 9.067 22.970 15.102 -3XY NAU N NR5 0 10.670 20.728 12.892 -3XY CBB C CR56 0 10.591 19.515 12.241 -3XY CAH C CR16 0 11.506 18.902 11.385 -3XY CAG C CR16 0 11.173 17.670 10.862 -3XY H1 H H 0 17.285 8.981 14.169 -3XY H2 H H 0 17.196 7.411 14.152 -3XY H3 H H 0 15.134 10.187 13.311 -3XY H4 H H 0 10.926 7.556 10.457 -3XY H5 H H 0 13.075 11.401 12.905 -3XY H6 H H 0 10.537 11.544 12.050 -3XY H7 H H 0 11.162 12.946 13.775 -3XY H8 H H 0 12.250 13.655 12.858 -3XY H9 H H 0 10.333 14.997 12.963 -3XY H10 H H 0 9.438 13.812 12.442 -3XY H11 H H 0 11.442 11.623 9.927 -3XY H12 H H 0 12.450 12.775 10.353 -3XY H13 H H 0 9.622 13.071 10.160 -3XY H14 H H 0 10.669 13.745 9.196 -3XY H16 H H 0 8.724 15.414 10.825 -3XY H17 H H 0 9.661 15.753 9.593 -3XY H18 H H 0 8.225 17.230 12.237 -3XY H19 H H 0 7.842 19.662 13.842 -3XY H20 H H 0 11.345 21.290 12.842 -3XY H21 H H 0 12.323 19.317 11.171 -3XY H22 H H 0 11.777 17.247 10.286 +3XY C4 C1 C CR56 0 13.600 7.510 11.976 +3XY C5 C2 C CR56 0 13.652 8.865 12.270 +3XY C6 C3 C CR6 0 12.516 9.648 11.921 +3XY N1 N1 N N20 0 11.473 9.026 11.324 +3XY N3 N2 N N20 0 12.552 6.908 11.386 +3XY FAB F1 F F 0 19.408 8.628 13.329 +3XY CBG C4 C CT 0 18.204 8.649 12.760 +3XY FAC F2 F F 0 18.293 7.902 11.661 +3XY FAD F3 F F 0 18.002 9.900 12.352 +3XY CAQ C5 C CH2 0 17.130 8.171 13.686 +3XY CAY C6 C CR5 0 15.752 8.191 13.075 +3XY SAV S1 S S2 0 15.047 6.721 12.465 +3XY CAK C7 C CR15 0 14.915 9.238 12.911 +3XY C2 C8 C CR16 0 11.537 7.708 11.090 +3XY NAT N3 N NH1 0 12.446 10.997 12.153 +3XY CBE C9 C CH1 0 11.368 11.932 11.824 +3XY CAM C10 C CH2 0 11.279 13.107 12.800 +3XY CAO C11 C CH2 0 10.265 14.149 12.336 +3XY CAL C12 C CH2 0 11.555 12.409 10.385 +3XY CAN C13 C CH2 0 10.531 13.475 10.004 +3XY NBF N4 N N30 0 10.535 14.603 10.956 +3XY CAP C14 C CH2 0 9.624 15.693 10.532 +3XY CAW C15 C CR6 0 9.964 17.047 11.105 +3XY CAI C16 C CR16 0 9.133 17.653 12.038 +3XY CBA C17 C CR56 0 9.469 18.904 12.557 +3XY CAJ C18 C CR15 0 8.873 19.790 13.497 +3XY CAX C19 C CR5 0 9.691 20.896 13.598 +3XY CAE C20 C CSP 0 9.477 22.031 14.425 +3XY NAA N5 N NSP 0 9.306 22.943 15.090 +3XY NAU N6 N NH1 0 10.763 20.738 12.767 +3XY CBB C21 C CR56 0 10.653 19.529 12.119 +3XY CAH C22 C CR16 0 11.496 18.936 11.185 +3XY CAG C23 C CR16 0 11.135 17.703 10.695 +3XY H1 H1 H H 0 17.128 8.739 14.491 +3XY H2 H2 H H 0 17.338 7.251 13.968 +3XY H3 H3 H H 0 15.140 10.098 13.184 +3XY H4 H4 H H 0 10.786 7.319 10.676 +3XY H5 H5 H H 0 13.144 11.352 12.533 +3XY H6 H6 H H 0 10.510 11.446 11.871 +3XY H7 H7 H H 0 12.167 13.528 12.883 +3XY H8 H8 H H 0 11.019 12.770 13.689 +3XY H9 H9 H H 0 9.365 13.771 12.392 +3XY H10 H10 H H 0 10.306 14.910 12.944 +3XY H11 H11 H H 0 12.464 12.775 10.281 +3XY H12 H12 H H 0 11.467 11.639 9.776 +3XY H13 H13 H H 0 9.641 13.071 9.969 +3XY H14 H14 H H 0 10.746 13.802 9.111 +3XY H16 H16 H H 0 8.698 15.457 10.767 +3XY H17 H17 H H 0 9.635 15.767 9.551 +3XY H18 H18 H H 0 8.345 17.220 12.322 +3XY H19 H19 H H 0 8.071 19.650 13.965 +3XY H20 H20 H H 0 11.419 21.317 12.664 +3XY H21 H21 H H 0 12.283 19.362 10.900 +3XY H22 H22 H H 0 11.692 17.289 10.065 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3XY C4 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a]){1|C<4>,1|N<2>,1|N<3>,2|H<1>} +3XY C5 C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]H)(C[6a]N[6a]N){1|C<3>,1|C<4>} +3XY C6 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NC[6]H){1|C<3>,1|N<2>,1|S<2>,2|H<1>} +3XY N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){2|C<3>} +3XY N3 N[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]N[6a]H){3|C<3>} +3XY FAB F(CCFF) +3XY CBG C(CC[5a]HH)(F)3 +3XY FAC F(CCFF) +3XY FAD F(CCFF) +3XY CAQ C(C[5a]C[5a]S[5a])(CF3)(H)2 +3XY CAY C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){1|C<3>,1|N<2>} +3XY SAV S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|H<1>,2|C<3>} +3XY CAK C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|N<3>,2|N<2>} +3XY C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,1|N<3>,1|S<2>} +3XY NAT N(C[6a]C[5a,6a]N[6a])(C[6]C[6]2H)(H) +3XY CBE C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|N<3>,4|H<1>} +3XY CAM C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +3XY CAO C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +3XY CAL C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +3XY CAN C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +3XY NBF N[6](C[6]C[6]HH)2(CC[6a]HH){1|C<4>,4|H<1>} +3XY CAP C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +3XY CAW C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CN[6]HH){1|H<1>,2|C<3>} +3XY CAI C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(H){1|N<3>,2|C<3>,2|H<1>} +3XY CBA C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|C<4>,2|H<1>} +3XY CAJ C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>} +3XY CAX C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CN){2|C<3>} +3XY CAE C(C[5a]C[5a]N[5a])(N) +3XY NAA N(CC[5a]) +3XY NAU N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>} +3XY CBB C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<2>,1|C<3>,3|H<1>} +3XY CAH C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +3XY CAG C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<3>} +3XY H1 H(CC[5a]CH) +3XY H2 H(CC[5a]CH) +3XY H3 H(C[5a]C[5a,6a]C[5a]) +3XY H4 H(C[6a]N[6a]2) +3XY H5 H(NC[6a]C[6]) +3XY H6 H(C[6]C[6]2N) +3XY H7 H(C[6]C[6]2H) +3XY H8 H(C[6]C[6]2H) +3XY H9 H(C[6]C[6]N[6]H) +3XY H10 H(C[6]C[6]N[6]H) +3XY H11 H(C[6]C[6]2H) +3XY H12 H(C[6]C[6]2H) +3XY H13 H(C[6]C[6]N[6]H) +3XY H14 H(C[6]C[6]N[6]H) +3XY H16 H(CC[6a]N[6]H) +3XY H17 H(CC[6a]N[6]H) +3XY H18 H(C[6a]C[5a,6a]C[6a]) +3XY H19 H(C[5a]C[5a,6a]C[5a]) +3XY H20 H(N[5a]C[5a,6a]C[5a]) +3XY H21 H(C[6a]C[5a,6a]C[6a]) +3XY H22 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3XY CAL CAN SINGLE n 1.517 0.0183 1.517 0.0183 -3XY CAN NBF SINGLE n 1.458 0.0100 1.458 0.0100 -3XY CBE CAL SINGLE n 1.517 0.0100 1.517 0.0100 -3XY NBF CAP SINGLE n 1.465 0.0100 1.465 0.0100 -3XY CAP CAW SINGLE n 1.509 0.0100 1.509 0.0100 -3XY CAO NBF SINGLE n 1.458 0.0100 1.458 0.0100 -3XY CBG FAD SINGLE n 1.329 0.0135 1.329 0.0135 -3XY CAW CAG SINGLE y 1.398 0.0200 1.398 0.0200 -3XY CAW CAI DOUBLE y 1.387 0.0100 1.387 0.0100 -3XY CAH CAG DOUBLE y 1.376 0.0100 1.376 0.0100 -3XY NAT CBE SINGLE n 1.457 0.0100 1.457 0.0100 -3XY CBE CAM SINGLE n 1.517 0.0100 1.517 0.0100 -3XY N1 C2 DOUBLE y 1.339 0.0100 1.339 0.0100 -3XY C6 N1 SINGLE y 1.353 0.0100 1.353 0.0100 -3XY CAI CBA SINGLE y 1.402 0.0100 1.402 0.0100 -3XY C6 NAT SINGLE n 1.351 0.0200 1.351 0.0200 -3XY CBG FAC SINGLE n 1.329 0.0135 1.329 0.0135 -3XY N3 C2 SINGLE y 1.330 0.0100 1.330 0.0100 -3XY C5 C6 DOUBLE y 1.414 0.0103 1.414 0.0103 -3XY CBB CAH SINGLE y 1.392 0.0100 1.392 0.0100 -3XY CAM CAO SINGLE n 1.517 0.0183 1.517 0.0183 -3XY FAB CBG SINGLE n 1.329 0.0135 1.329 0.0135 -3XY CBG CAQ SINGLE n 1.515 0.0200 1.515 0.0200 -3XY C4 N3 DOUBLE y 1.338 0.0176 1.338 0.0176 -3XY C4 C5 SINGLE y 1.401 0.0200 1.401 0.0200 -3XY C5 CAK SINGLE y 1.432 0.0110 1.432 0.0110 -3XY C4 SAV SINGLE y 1.695 0.0200 1.695 0.0200 -3XY CBA CBB DOUBLE y 1.414 0.0100 1.414 0.0100 -3XY CBA CAJ SINGLE y 1.429 0.0113 1.429 0.0113 -3XY CAY CAK DOUBLE y 1.338 0.0151 1.338 0.0151 -3XY NAU CBB SINGLE y 1.376 0.0100 1.376 0.0100 -3XY CAY SAV SINGLE y 1.695 0.0200 1.695 0.0200 -3XY CAQ CAY SINGLE n 1.486 0.0100 1.486 0.0100 -3XY CAJ CAX DOUBLE y 1.417 0.0200 1.417 0.0200 -3XY CAX NAU SINGLE y 1.365 0.0151 1.365 0.0151 -3XY CAX CAE SINGLE n 1.417 0.0100 1.417 0.0100 -3XY CAE NAA TRIPLE n 1.149 0.0200 1.149 0.0200 -3XY CAQ H1 SINGLE n 1.089 0.0100 0.974 0.0100 -3XY CAQ H2 SINGLE n 1.089 0.0100 0.974 0.0100 -3XY CAK H3 SINGLE n 1.082 0.0130 0.942 0.0149 -3XY C2 H4 SINGLE n 1.082 0.0130 0.935 0.0100 -3XY NAT H5 SINGLE n 1.016 0.0100 0.873 0.0200 -3XY CBE H6 SINGLE n 1.089 0.0100 0.985 0.0100 -3XY CAM H7 SINGLE n 1.089 0.0100 0.982 0.0100 -3XY CAM H8 SINGLE n 1.089 0.0100 0.982 0.0100 -3XY CAO H9 SINGLE n 1.089 0.0100 0.973 0.0129 -3XY CAO H10 SINGLE n 1.089 0.0100 0.973 0.0129 -3XY CAL H11 SINGLE n 1.089 0.0100 0.982 0.0100 -3XY CAL H12 SINGLE n 1.089 0.0100 0.982 0.0100 -3XY CAN H13 SINGLE n 1.089 0.0100 0.973 0.0129 -3XY CAN H14 SINGLE n 1.089 0.0100 0.973 0.0129 -3XY CAP H16 SINGLE n 1.089 0.0100 0.982 0.0103 -3XY CAP H17 SINGLE n 1.089 0.0100 0.982 0.0103 -3XY CAI H18 SINGLE n 1.082 0.0130 0.944 0.0100 -3XY CAJ H19 SINGLE n 1.082 0.0130 0.942 0.0152 -3XY NAU H20 SINGLE n 1.016 0.0100 0.880 0.0200 -3XY CAH H21 SINGLE n 1.082 0.0130 0.941 0.0184 -3XY CAG H22 SINGLE n 1.082 0.0130 0.935 0.0103 +3XY CAL CAN SINGLE n 1.520 0.0101 1.520 0.0101 +3XY CAN NBF SINGLE n 1.460 0.0100 1.460 0.0100 +3XY CBE CAL SINGLE n 1.518 0.0127 1.518 0.0127 +3XY NBF CAP SINGLE n 1.467 0.0103 1.467 0.0103 +3XY CAP CAW SINGLE n 1.505 0.0100 1.505 0.0100 +3XY CAO NBF SINGLE n 1.460 0.0100 1.460 0.0100 +3XY CBG FAD SINGLE n 1.332 0.0100 1.332 0.0100 +3XY CAW CAG SINGLE y 1.402 0.0114 1.402 0.0114 +3XY CAW CAI DOUBLE y 1.386 0.0100 1.386 0.0100 +3XY CAH CAG DOUBLE y 1.375 0.0100 1.375 0.0100 +3XY NAT CBE SINGLE n 1.458 0.0107 1.458 0.0107 +3XY CBE CAM SINGLE n 1.518 0.0127 1.518 0.0127 +3XY N1 C2 DOUBLE y 1.339 0.0100 1.339 0.0100 +3XY C6 N1 SINGLE y 1.349 0.0100 1.349 0.0100 +3XY CAI CBA SINGLE y 1.396 0.0137 1.396 0.0137 +3XY C6 NAT SINGLE n 1.345 0.0188 1.345 0.0188 +3XY CBG FAC SINGLE n 1.332 0.0100 1.332 0.0100 +3XY N3 C2 SINGLE y 1.327 0.0100 1.327 0.0100 +3XY C5 C6 DOUBLE y 1.420 0.0104 1.420 0.0104 +3XY CBB CAH SINGLE y 1.392 0.0100 1.392 0.0100 +3XY CAM CAO SINGLE n 1.520 0.0101 1.520 0.0101 +3XY FAB CBG SINGLE n 1.332 0.0100 1.332 0.0100 +3XY CBG CAQ SINGLE n 1.496 0.0100 1.496 0.0100 +3XY C4 N3 DOUBLE y 1.348 0.0128 1.348 0.0128 +3XY C4 C5 SINGLE y 1.388 0.0127 1.388 0.0127 +3XY C5 CAK SINGLE y 1.443 0.0200 1.443 0.0200 +3XY C4 SAV SINGLE y 1.723 0.0100 1.723 0.0100 +3XY CBA CBB DOUBLE y 1.412 0.0103 1.412 0.0103 +3XY CBA CAJ SINGLE y 1.427 0.0178 1.427 0.0178 +3XY CAY CAK DOUBLE y 1.348 0.0100 1.348 0.0100 +3XY NAU CBB SINGLE y 1.376 0.0108 1.376 0.0108 +3XY CAY SAV SINGLE y 1.743 0.0100 1.743 0.0100 +3XY CAQ CAY SINGLE n 1.508 0.0173 1.508 0.0173 +3XY CAJ CAX DOUBLE y 1.378 0.0112 1.378 0.0112 +3XY CAX NAU SINGLE y 1.358 0.0200 1.358 0.0200 +3XY CAX CAE SINGLE n 1.421 0.0100 1.421 0.0100 +3XY CAE NAA TRIPLE n 1.141 0.0100 1.141 0.0100 +3XY CAQ H1 SINGLE n 1.092 0.0100 0.985 0.0142 +3XY CAQ H2 SINGLE n 1.092 0.0100 0.985 0.0142 +3XY CAK H3 SINGLE n 1.085 0.0150 0.930 0.0100 +3XY C2 H4 SINGLE n 1.085 0.0150 0.942 0.0105 +3XY NAT H5 SINGLE n 1.013 0.0120 0.869 0.0200 +3XY CBE H6 SINGLE n 1.092 0.0100 0.987 0.0100 +3XY CAM H7 SINGLE n 1.092 0.0100 0.986 0.0100 +3XY CAM H8 SINGLE n 1.092 0.0100 0.986 0.0100 +3XY CAO H9 SINGLE n 1.092 0.0100 0.973 0.0187 +3XY CAO H10 SINGLE n 1.092 0.0100 0.973 0.0187 +3XY CAL H11 SINGLE n 1.092 0.0100 0.986 0.0100 +3XY CAL H12 SINGLE n 1.092 0.0100 0.986 0.0100 +3XY CAN H13 SINGLE n 1.092 0.0100 0.973 0.0187 +3XY CAN H14 SINGLE n 1.092 0.0100 0.973 0.0187 +3XY CAP H16 SINGLE n 1.092 0.0100 0.982 0.0141 +3XY CAP H17 SINGLE n 1.092 0.0100 0.982 0.0141 +3XY CAI H18 SINGLE n 1.085 0.0150 0.943 0.0100 +3XY CAJ H19 SINGLE n 1.085 0.0150 0.939 0.0100 +3XY NAU H20 SINGLE n 1.013 0.0120 0.881 0.0200 +3XY CAH H21 SINGLE n 1.085 0.0150 0.940 0.0157 +3XY CAG H22 SINGLE n 1.085 0.0150 0.938 0.0104 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -150,109 +210,110 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3XY N3 C4 C5 122.412 2.68 -3XY N3 C4 SAV 129.030 3.00 -3XY C5 C4 SAV 108.558 3.00 -3XY C6 C5 C4 118.440 1.50 -3XY C6 C5 CAK 134.556 2.40 -3XY C4 C5 CAK 107.004 1.50 -3XY N1 C6 NAT 118.177 1.88 -3XY N1 C6 C5 118.749 1.50 -3XY NAT C6 C5 123.074 2.29 -3XY C2 N1 C6 118.322 1.50 -3XY C2 N3 C4 115.778 1.50 -3XY FAD CBG FAC 107.197 1.50 -3XY FAD CBG FAB 107.197 1.50 -3XY FAD CBG CAQ 111.267 1.50 -3XY FAC CBG FAB 107.197 1.50 -3XY FAC CBG CAQ 111.267 1.50 -3XY FAB CBG CAQ 111.267 1.50 -3XY CBG CAQ CAY 113.284 1.50 -3XY CBG CAQ H1 109.072 1.50 -3XY CBG CAQ H2 109.072 1.50 -3XY CAY CAQ H1 108.883 1.50 -3XY CAY CAQ H2 108.883 1.50 -3XY H1 CAQ H2 107.724 1.50 -3XY CAK CAY SAV 108.558 3.00 -3XY CAK CAY CAQ 131.297 2.41 -3XY SAV CAY CAQ 120.145 3.00 -3XY C4 SAV CAY 108.558 3.00 -3XY C5 CAK CAY 107.321 1.50 -3XY C5 CAK H3 126.066 1.50 -3XY CAY CAK H3 126.613 1.50 -3XY N1 C2 N3 126.299 1.50 -3XY N1 C2 H4 116.831 1.50 -3XY N3 C2 H4 116.871 1.50 -3XY CBE NAT C6 123.034 2.33 -3XY CBE NAT H5 118.624 1.57 -3XY C6 NAT H5 118.342 1.52 -3XY CAL CBE NAT 111.209 2.04 -3XY CAL CBE CAM 110.769 1.50 -3XY CAL CBE H6 107.655 1.50 -3XY NAT CBE CAM 111.209 2.04 -3XY NAT CBE H6 108.206 1.50 -3XY CAM CBE H6 107.655 1.50 -3XY CBE CAM CAO 110.795 1.50 -3XY CBE CAM H7 109.341 1.50 -3XY CBE CAM H8 109.341 1.50 -3XY CAO CAM H7 109.507 1.50 -3XY CAO CAM H8 109.507 1.50 -3XY H7 CAM H8 108.048 1.50 -3XY NBF CAO CAM 111.032 1.50 -3XY NBF CAO H9 109.373 1.50 -3XY NBF CAO H10 109.373 1.50 -3XY CAM CAO H9 109.494 1.50 -3XY CAM CAO H10 109.494 1.50 -3XY H9 CAO H10 108.159 1.50 -3XY CAN CAL CBE 110.795 1.50 -3XY CAN CAL H11 109.507 1.50 -3XY CAN CAL H12 109.507 1.50 -3XY CBE CAL H11 109.341 1.50 -3XY CBE CAL H12 109.341 1.50 -3XY H11 CAL H12 108.048 1.50 -3XY CAL CAN NBF 111.032 1.50 -3XY CAL CAN H13 109.494 1.50 -3XY CAL CAN H14 109.494 1.50 -3XY NBF CAN H13 109.373 1.50 -3XY NBF CAN H14 109.373 1.50 -3XY H13 CAN H14 108.159 1.50 -3XY CAN NBF CAP 110.624 1.50 -3XY CAN NBF CAO 109.879 1.50 -3XY CAP NBF CAO 110.624 1.50 -3XY NBF CAP CAW 113.178 1.54 -3XY NBF CAP H16 108.958 1.50 -3XY NBF CAP H17 108.958 1.50 -3XY CAW CAP H16 109.072 1.50 -3XY CAW CAP H17 109.072 1.50 -3XY H16 CAP H17 107.841 1.50 -3XY CAP CAW CAG 120.303 1.50 -3XY CAP CAW CAI 120.226 1.50 -3XY CAG CAW CAI 119.471 1.50 -3XY CAW CAI CBA 119.354 1.50 -3XY CAW CAI H18 120.424 1.50 -3XY CBA CAI H18 120.223 1.50 -3XY CAI CBA CBB 119.277 1.50 -3XY CAI CBA CAJ 133.703 1.50 -3XY CBB CBA CAJ 107.020 1.50 -3XY CBA CAJ CAX 108.172 1.50 -3XY CBA CAJ H19 125.370 1.50 -3XY CAX CAJ H19 126.458 1.50 -3XY CAJ CAX NAU 108.264 1.50 -3XY CAJ CAX CAE 127.182 2.24 -3XY NAU CAX CAE 124.554 1.50 -3XY CAX CAE NAA 178.257 1.50 -3XY CBB NAU CAX 108.354 1.50 -3XY CBB NAU H20 125.642 1.50 -3XY CAX NAU H20 126.004 2.28 -3XY CAH CBB CBA 122.193 1.50 -3XY CAH CBB NAU 129.617 1.50 -3XY CBA CBB NAU 108.190 1.50 -3XY CAG CAH CBB 117.819 1.50 -3XY CAG CAH H21 121.187 1.50 -3XY CBB CAH H21 120.994 1.50 -3XY CAW CAG CAH 121.887 1.50 -3XY CAW CAG H22 119.238 1.50 -3XY CAH CAG H22 118.875 1.50 +3XY N3 C4 C5 124.014 1.50 +3XY N3 C4 SAV 124.785 1.50 +3XY C5 C4 SAV 111.201 1.50 +3XY C6 C5 C4 117.880 3.00 +3XY C6 C5 CAK 131.283 3.00 +3XY C4 C5 CAK 110.837 1.50 +3XY N1 C6 NAT 118.042 3.00 +3XY N1 C6 C5 118.512 1.50 +3XY NAT C6 C5 123.446 1.50 +3XY C2 N1 C6 118.064 1.50 +3XY C2 N3 C4 115.626 1.50 +3XY FAD CBG FAC 106.564 1.50 +3XY FAD CBG FAB 106.564 1.50 +3XY FAD CBG CAQ 112.529 1.50 +3XY FAC CBG FAB 106.564 1.50 +3XY FAC CBG CAQ 112.529 1.50 +3XY FAB CBG CAQ 112.529 1.50 +3XY CBG CAQ CAY 113.837 3.00 +3XY CBG CAQ H1 108.886 1.50 +3XY CBG CAQ H2 108.886 1.50 +3XY CAY CAQ H1 108.766 1.50 +3XY CAY CAQ H2 108.766 1.50 +3XY H1 CAQ H2 107.743 1.50 +3XY CAK CAY SAV 111.018 1.50 +3XY CAK CAY CAQ 128.850 1.68 +3XY SAV CAY CAQ 120.132 1.50 +3XY C4 SAV CAY 95.594 1.50 +3XY C5 CAK CAY 111.350 1.50 +3XY C5 CAK H3 125.704 1.50 +3XY CAY CAK H3 122.946 1.50 +3XY N1 C2 N3 125.904 1.50 +3XY N1 C2 H4 116.572 1.50 +3XY N3 C2 H4 117.524 1.50 +3XY CBE NAT C6 124.983 2.63 +3XY CBE NAT H5 117.320 3.00 +3XY C6 NAT H5 117.696 3.00 +3XY CAL CBE NAT 110.857 3.00 +3XY CAL CBE CAM 110.630 1.50 +3XY CAL CBE H6 107.760 1.78 +3XY NAT CBE CAM 110.857 3.00 +3XY NAT CBE H6 108.403 1.50 +3XY CAM CBE H6 107.760 1.78 +3XY CBE CAM CAO 110.411 1.50 +3XY CBE CAM H7 109.327 1.50 +3XY CBE CAM H8 109.327 1.50 +3XY CAO CAM H7 109.588 1.50 +3XY CAO CAM H8 109.588 1.50 +3XY H7 CAM H8 108.077 1.50 +3XY NBF CAO CAM 110.962 1.50 +3XY NBF CAO H9 109.362 1.50 +3XY NBF CAO H10 109.362 1.50 +3XY CAM CAO H9 109.461 1.50 +3XY CAM CAO H10 109.461 1.50 +3XY H9 CAO H10 108.220 1.50 +3XY CAN CAL CBE 110.411 1.50 +3XY CAN CAL H11 109.588 1.50 +3XY CAN CAL H12 109.588 1.50 +3XY CBE CAL H11 109.327 1.50 +3XY CBE CAL H12 109.327 1.50 +3XY H11 CAL H12 108.077 1.50 +3XY CAL CAN NBF 110.962 1.50 +3XY CAL CAN H13 109.461 1.50 +3XY CAL CAN H14 109.461 1.50 +3XY NBF CAN H13 109.362 1.50 +3XY NBF CAN H14 109.362 1.50 +3XY H13 CAN H14 108.220 1.50 +3XY CAN NBF CAP 110.531 1.50 +3XY CAN NBF CAO 109.985 1.50 +3XY CAP NBF CAO 110.531 1.50 +3XY NBF CAP CAW 113.238 2.34 +3XY NBF CAP H16 108.907 1.50 +3XY NBF CAP H17 108.907 1.50 +3XY CAW CAP H16 109.180 1.50 +3XY CAW CAP H17 109.180 1.50 +3XY H16 CAP H17 107.874 3.00 +3XY CAP CAW CAG 120.390 1.75 +3XY CAP CAW CAI 120.378 2.17 +3XY CAG CAW CAI 119.232 1.50 +3XY CAW CAI CBA 119.584 1.50 +3XY CAW CAI H18 120.250 1.50 +3XY CBA CAI H18 120.165 1.50 +3XY CAI CBA CBB 119.066 1.50 +3XY CAI CBA CAJ 133.850 3.00 +3XY CBB CBA CAJ 107.084 1.50 +3XY CBA CAJ CAX 108.203 3.00 +3XY CBA CAJ H19 126.279 1.50 +3XY CAX CAJ H19 125.518 3.00 +3XY CAJ CAX NAU 108.390 2.02 +3XY CAJ CAX CAE 126.913 3.00 +3XY NAU CAX CAE 124.697 3.00 +3XY CAX CAE NAA 180.000 3.00 +3XY CBB NAU CAX 108.112 3.00 +3XY CBB NAU H20 125.841 2.07 +3XY CAX NAU H20 126.047 3.00 +3XY CAH CBB CBA 122.216 1.50 +3XY CAH CBB NAU 129.574 1.50 +3XY CBA CBB NAU 108.211 1.50 +3XY CAG CAH CBB 117.859 1.50 +3XY CAG CAH H21 121.100 1.50 +3XY CBB CAH H21 121.041 1.50 +3XY CAW CAG CAH 122.044 1.50 +3XY CAW CAG H22 119.198 1.50 +3XY CAH CAG H22 118.759 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -263,39 +324,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3XY const_13 N3 C4 C5 C6 0.000 10.0 2 -3XY const_64 N3 C4 SAV CAY 180.000 10.0 2 -3XY const_sp2_sp2_1 C5 C4 N3 C2 0.000 5.0 2 -3XY const_26 CAQ CAY SAV C4 180.000 10.0 2 -3XY const_22 C5 CAK CAY CAQ 180.000 10.0 2 -3XY sp2_sp3_8 C6 NAT CBE CAL 120.000 10.0 6 -3XY sp3_sp3_47 CAO CAM CBE NAT -60.000 10.0 3 -3XY sp3_sp3_3 CAN CAL CBE NAT -60.000 10.0 3 -3XY sp3_sp3_31 CBE CAM CAO NBF 60.000 10.0 3 -3XY sp3_sp3_26 CAM CAO NBF CAP 60.000 10.0 3 -3XY sp3_sp3_10 CBE CAL CAN NBF -60.000 10.0 3 -3XY sp3_sp3_20 CAL CAN NBF CAP 180.000 10.0 3 -3XY const_19 C6 C5 CAK CAY 180.000 10.0 2 -3XY const_10 C4 C5 C6 NAT 180.000 10.0 2 -3XY sp3_sp3_41 CAW CAP NBF CAN -60.000 10.0 3 -3XY sp2_sp3_2 CAG CAW CAP NBF -90.000 10.0 6 -3XY const_60 CBA CAI CAW CAP 180.000 10.0 2 -3XY const_28 CAH CAG CAW CAP 180.000 10.0 2 -3XY const_43 CAW CAI CBA CBB 0.000 10.0 2 -3XY const_66 CAX CAJ CBA CAI 180.000 10.0 2 -3XY const_39 CAI CBA CBB CAH 0.000 10.0 2 -3XY const_56 CBA CAJ CAX CAE 180.000 10.0 2 -3XY other_tor_1 NAA CAE CAX CAJ 90.000 10.0 1 -3XY const_53 CAE CAX NAU CBB 180.000 10.0 2 -3XY const_49 CAH CBB NAU CAX 180.000 10.0 2 -3XY sp2_sp2_3 N1 C6 NAT CBE 0.000 5.0 2 -3XY const_sp2_sp2_8 NAT C6 N1 C2 180.000 5.0 2 -3XY const_35 CAG CAH CBB CBA 0.000 10.0 2 -3XY const_31 CAW CAG CAH CBB 0.000 10.0 2 -3XY const_sp2_sp2_5 N3 C2 N1 C6 0.000 5.0 2 -3XY const_sp2_sp2_3 N1 C2 N3 C4 0.000 5.0 2 -3XY sp3_sp3_55 CAY CAQ CBG FAD 180.000 10.0 3 -3XY sp2_sp3_14 CAK CAY CAQ CBG -90.000 10.0 6 +3XY const_0 N3 C4 C5 C6 0.000 0.0 1 +3XY const_1 N3 C4 SAV CAY 180.000 0.0 1 +3XY const_2 C5 C4 N3 C2 0.000 0.0 1 +3XY const_3 CAQ CAY SAV C4 180.000 0.0 1 +3XY const_4 C5 CAK CAY CAQ 180.000 0.0 1 +3XY sp2_sp3_1 C6 NAT CBE CAL 120.000 20.0 6 +3XY sp3_sp3_1 CAO CAM CBE NAT -60.000 10.0 3 +3XY sp3_sp3_2 CAN CAL CBE NAT -60.000 10.0 3 +3XY sp3_sp3_3 CBE CAM CAO NBF 60.000 10.0 3 +3XY sp3_sp3_4 CAM CAO NBF CAP 60.000 10.0 3 +3XY sp3_sp3_5 CBE CAL CAN NBF -60.000 10.0 3 +3XY sp3_sp3_6 CAL CAN NBF CAP 180.000 10.0 3 +3XY const_5 C6 C5 CAK CAY 180.000 0.0 1 +3XY const_6 C4 C5 C6 NAT 180.000 0.0 1 +3XY sp3_sp3_7 CAW CAP NBF CAN -60.000 10.0 3 +3XY sp2_sp3_2 CAG CAW CAP NBF -90.000 20.0 6 +3XY const_7 CBA CAI CAW CAP 180.000 0.0 1 +3XY const_8 CAH CAG CAW CAP 180.000 0.0 1 +3XY const_9 CAW CAI CBA CBB 0.000 0.0 1 +3XY const_10 CAX CAJ CBA CAI 180.000 0.0 1 +3XY const_11 CAI CBA CBB CAH 0.000 0.0 1 +3XY const_12 CBA CAJ CAX CAE 180.000 0.0 1 +3XY const_13 CAE CAX NAU CBB 180.000 0.0 1 +3XY const_14 CAH CBB NAU CAX 180.000 0.0 1 +3XY sp2_sp2_1 N1 C6 NAT CBE 0.000 5.0 2 +3XY const_15 NAT C6 N1 C2 180.000 0.0 1 +3XY const_16 CAG CAH CBB CBA 0.000 0.0 1 +3XY const_17 CAW CAG CAH CBB 0.000 0.0 1 +3XY const_18 N3 C2 N1 C6 0.000 0.0 1 +3XY const_19 N1 C2 N3 C4 0.000 0.0 1 +3XY sp3_sp3_8 CAY CAQ CBG FAD 180.000 10.0 3 +3XY sp2_sp3_3 CAK CAY CAQ CBG -90.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -304,66 +365,115 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -3XY chir_1 CBG FAD FAC FAB both -3XY chir_2 CBE NAT CAL CAM both -3XY chir_3 NBF CAP CAN CAO both +3XY chir_1 CBG FAD FAC FAB both +3XY chir_2 CBE NAT CAL CAM both +3XY chir_3 NBF CAP CAN CAO both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3XY plan-1 C2 0.020 -3XY plan-1 C4 0.020 -3XY plan-1 C5 0.020 -3XY plan-1 C6 0.020 -3XY plan-1 CAK 0.020 -3XY plan-1 CAQ 0.020 -3XY plan-1 CAY 0.020 -3XY plan-1 H3 0.020 -3XY plan-1 H4 0.020 -3XY plan-1 N1 0.020 -3XY plan-1 N3 0.020 -3XY plan-1 NAT 0.020 -3XY plan-1 SAV 0.020 -3XY plan-2 CAE 0.020 -3XY plan-2 CAG 0.020 -3XY plan-2 CAH 0.020 -3XY plan-2 CAI 0.020 -3XY plan-2 CAJ 0.020 -3XY plan-2 CAP 0.020 -3XY plan-2 CAW 0.020 -3XY plan-2 CAX 0.020 -3XY plan-2 CBA 0.020 -3XY plan-2 CBB 0.020 -3XY plan-2 H18 0.020 -3XY plan-2 H19 0.020 -3XY plan-2 H20 0.020 -3XY plan-2 H21 0.020 -3XY plan-2 H22 0.020 -3XY plan-2 NAU 0.020 -3XY plan-3 C6 0.020 -3XY plan-3 CBE 0.020 -3XY plan-3 H5 0.020 -3XY plan-3 NAT 0.020 +3XY plan-1 C4 0.020 +3XY plan-1 C5 0.020 +3XY plan-1 C6 0.020 +3XY plan-1 CAK 0.020 +3XY plan-1 CAQ 0.020 +3XY plan-1 CAY 0.020 +3XY plan-1 H3 0.020 +3XY plan-1 N3 0.020 +3XY plan-1 SAV 0.020 +3XY plan-2 C2 0.020 +3XY plan-2 C4 0.020 +3XY plan-2 C5 0.020 +3XY plan-2 C6 0.020 +3XY plan-2 CAK 0.020 +3XY plan-2 H4 0.020 +3XY plan-2 N1 0.020 +3XY plan-2 N3 0.020 +3XY plan-2 NAT 0.020 +3XY plan-2 SAV 0.020 +3XY plan-3 CAG 0.020 +3XY plan-3 CAH 0.020 +3XY plan-3 CAI 0.020 +3XY plan-3 CAJ 0.020 +3XY plan-3 CAP 0.020 +3XY plan-3 CAW 0.020 +3XY plan-3 CBA 0.020 +3XY plan-3 CBB 0.020 +3XY plan-3 H18 0.020 +3XY plan-3 H21 0.020 +3XY plan-3 H22 0.020 +3XY plan-3 NAU 0.020 +3XY plan-4 CAE 0.020 +3XY plan-4 CAH 0.020 +3XY plan-4 CAI 0.020 +3XY plan-4 CAJ 0.020 +3XY plan-4 CAX 0.020 +3XY plan-4 CBA 0.020 +3XY plan-4 CBB 0.020 +3XY plan-4 H19 0.020 +3XY plan-4 H20 0.020 +3XY plan-4 NAU 0.020 +3XY plan-5 C6 0.020 +3XY plan-5 CBE 0.020 +3XY plan-5 H5 0.020 +3XY plan-5 NAT 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3XY ring-1 C4 YES +3XY ring-1 C5 YES +3XY ring-1 CAY YES +3XY ring-1 SAV YES +3XY ring-1 CAK YES +3XY ring-2 C4 YES +3XY ring-2 C5 YES +3XY ring-2 C6 YES +3XY ring-2 N1 YES +3XY ring-2 N3 YES +3XY ring-2 C2 YES +3XY ring-3 CBE NO +3XY ring-3 CAM NO +3XY ring-3 CAO NO +3XY ring-3 CAL NO +3XY ring-3 CAN NO +3XY ring-3 NBF NO +3XY ring-4 CAW YES +3XY ring-4 CAI YES +3XY ring-4 CBA YES +3XY ring-4 CBB YES +3XY ring-4 CAH YES +3XY ring-4 CAG YES +3XY ring-5 CBA YES +3XY ring-5 CAJ YES +3XY ring-5 CAX YES +3XY ring-5 NAU YES +3XY ring-5 CBB YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -3XY SMILES ACDLabs 12.01 N#Cc2nc1ccc(cc1c2)CN5CCC(Nc3ncnc4sc(cc34)CC(F)(F)F)CC5 -3XY InChI InChI 1.03 InChI=1S/C23H21F3N6S/c24-23(25,26)10-18-9-19-21(28-13-29-22(19)33-18)31-16-3-5-32(6-4-16)12-14-1-2-20-15(7-14)8-17(11-27)30-20/h1-2,7-9,13,16,30H,3-6,10,12H2,(H,28,29,31) -3XY InChIKey InChI 1.03 PSOJDGBGVBEYJX-UHFFFAOYSA-N -3XY SMILES_CANONICAL CACTVS 3.385 FC(F)(F)Cc1sc2ncnc(NC3CCN(CC3)Cc4ccc5[nH]c(cc5c4)C#N)c2c1 -3XY SMILES CACTVS 3.385 FC(F)(F)Cc1sc2ncnc(NC3CCN(CC3)Cc4ccc5[nH]c(cc5c4)C#N)c2c1 -3XY SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc([nH]2)C#N -3XY SMILES "OpenEye OEToolkits" 1.9.2 c1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc([nH]2)C#N +3XY SMILES ACDLabs 12.01 "N#Cc2nc1ccc(cc1c2)CN5CCC(Nc3ncnc4sc(cc34)CC(F)(F)F)CC5" +3XY InChI InChI 1.03 "InChI=1S/C23H21F3N6S/c24-23(25,26)10-18-9-19-21(28-13-29-22(19)33-18)31-16-3-5-32(6-4-16)12-14-1-2-20-15(7-14)8-17(11-27)30-20/h1-2,7-9,13,16,30H,3-6,10,12H2,(H,28,29,31)" +3XY InChIKey InChI 1.03 PSOJDGBGVBEYJX-UHFFFAOYSA-N +3XY SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)Cc1sc2ncnc(NC3CCN(CC3)Cc4ccc5[nH]c(cc5c4)C#N)c2c1" +3XY SMILES CACTVS 3.385 "FC(F)(F)Cc1sc2ncnc(NC3CCN(CC3)Cc4ccc5[nH]c(cc5c4)C#N)c2c1" +3XY SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc([nH]2)C#N" +3XY SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc([nH]2)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3XY acedrg 243 "dictionary generator" -3XY acedrg_database 11 "data source" -3XY rdkit 2017.03.2 "Chemoinformatics tool" -3XY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3XY acedrg 326 "dictionary generator" +3XY acedrg_database 12 "data source" +3XY rdkit 2023.03.3 "Chemoinformatics tool" +3XY servalcat 0.4.120 'optimization tool' diff --git a/4/422.cif b/4/422.cif index cad51b2e8..dbfb1bdf2 100644 --- a/4/422.cif +++ b/4/422.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,139 +7,199 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -422 422 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE NON-POLYMER 53 29 . -# +422 422 "3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE" NON-POLYMER 53 29 . + data_comp_422 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -422 C1 C CR6 0 22.173 -2.269 8.216 -422 C2 C CR16 0 21.199 -2.591 9.156 -422 C3 C CR56 0 19.986 -1.882 9.166 -422 C4 C CR56 0 19.776 -0.852 8.219 -422 C5 C CR16 0 20.745 -0.520 7.272 -422 C6 C CR16 0 21.927 -1.231 7.282 -422 C11 C CR15 0 18.819 -1.950 9.961 -422 C12 C CR5 0 17.926 -0.966 9.486 -422 N13 N NR5 0 18.526 -0.314 8.431 -422 C14 C CR5 0 16.599 -0.638 9.966 -422 C15 C CR56 0 15.679 -1.492 10.581 -422 C16 C CR56 0 14.548 -0.703 10.857 -422 N17 N NR5 0 14.829 0.541 10.412 -422 N18 N NRD5 0 16.070 0.591 9.870 -422 C19 C CR16 0 15.674 -2.848 10.937 -422 C20 C CR16 0 14.556 -3.383 11.553 -422 C21 C CR6 0 13.429 -2.590 11.826 -422 C22 C CR16 0 13.421 -1.239 11.477 -422 C23 C CSP 0 12.278 -3.173 12.469 -422 C7 C CH2 0 23.480 -3.024 8.194 -422 N2 N NT 0 23.328 -4.434 7.808 -422 C8 C CH2 0 23.189 -4.577 6.348 -422 C9 C CH2 0 24.455 -5.250 8.292 -422 C10 C CH2 0 24.245 -6.720 7.973 -422 C13 C CH2 0 22.925 -6.022 5.964 -422 C17 C CH1 0 24.012 -6.964 6.482 -422 C18 C CH2 0 23.660 -8.421 6.208 -422 N3 N NT2 0 23.640 -8.724 4.776 -422 N1 N NSP 0 11.374 -3.645 13.001 -422 H2 H H 0 21.351 -3.280 9.783 -422 H5 H H 0 20.595 0.167 6.646 -422 H6 H H 0 22.585 -1.019 6.652 -422 H11 H H 0 18.667 -2.541 10.673 -422 HN13 H H 0 18.144 0.362 7.961 -422 HN17 H H 0 14.320 1.253 10.443 -422 H19 H H 0 16.425 -3.388 10.758 -422 H20 H H 0 14.557 -4.303 11.793 -422 H22 H H 0 12.661 -0.701 11.660 -422 H71 H H 0 23.881 -2.974 9.089 -422 H72 H H 0 24.097 -2.583 7.570 -422 H81 H H 0 22.456 -4.021 6.033 -422 H82 H H 0 24.006 -4.272 5.916 -422 H91 H H 0 24.545 -5.141 9.255 -422 H92 H H 0 25.278 -4.941 7.875 -422 H101 H H 0 23.475 -7.050 8.478 -422 H102 H H 0 25.032 -7.225 8.262 -422 H131 H H 0 22.876 -6.091 4.990 -422 H132 H H 0 22.060 -6.297 6.328 -422 H17 H H 0 24.848 -6.752 6.006 -422 H181 H H 0 22.777 -8.615 6.587 -422 H182 H H 0 24.318 -8.999 6.647 -422 HN31 H H 0 23.550 -9.599 4.652 -422 HN32 H H 0 24.410 -8.484 4.404 +422 C1 C1 C CR6 0 22.237 -2.215 8.184 +422 C2 C2 C CR16 0 21.205 -2.645 9.006 +422 C3 C3 C CR56 0 20.004 -1.936 9.044 +422 C4 C4 C CR56 0 19.862 -0.784 8.242 +422 C5 C5 C CR16 0 20.889 -0.338 7.416 +422 C6 C6 C CR16 0 22.059 -1.061 7.402 +422 C11 C11 C CR15 0 18.786 -2.102 9.746 +422 C12 C12 C CR5 0 17.934 -1.048 9.374 +422 N13 N13 N NH1 0 18.604 -0.268 8.453 +422 C14 C14 C CR5 0 16.561 -0.775 9.806 +422 C15 C15 C CR56 0 15.652 -1.582 10.594 +422 C16 C16 C CR56 0 14.467 -0.827 10.683 +422 N17 N17 N NH1 0 14.686 0.327 9.990 +422 N18 N18 N N20 0 15.936 0.357 9.453 +422 C19 C19 C CR16 0 15.715 -2.836 11.223 +422 C20 C20 C CR16 0 14.614 -3.293 11.908 +422 C21 C21 C CR6 0 13.444 -2.520 11.980 +422 C22 C22 C CR16 0 13.355 -1.281 11.373 +422 C23 C23 C CSP 0 12.313 -3.030 12.705 +422 C7 C7 C CH2 0 23.533 -2.985 8.153 +422 N2 N2 N N30 0 23.382 -4.406 7.759 +422 C8 C8 C CH2 0 23.311 -4.575 6.285 +422 C9 C9 C CH2 0 24.429 -5.272 8.357 +422 C10 C10 C CH2 0 24.190 -6.742 8.031 +422 C13 C13 C CH2 0 23.046 -6.027 5.899 +422 C17 C17 C CH1 0 24.042 -6.997 6.533 +422 C18 C18 C CH2 0 23.729 -8.469 6.222 +422 N3 N3 N N32 0 24.059 -8.881 4.853 +422 N1 N1 N NSP 0 11.413 -3.436 13.281 +422 H2 H2 H H 0 21.314 -3.417 9.536 +422 H5 H5 H H 0 20.786 0.431 6.885 +422 H6 H6 H H 0 22.760 -0.771 6.850 +422 H11 H11 H H 0 18.587 -2.785 10.363 +422 HN13 HN13 H H 0 18.279 0.445 8.071 +422 HN17 HN17 H H 0 14.116 0.984 9.876 +422 H19 H19 H H 0 16.496 -3.359 11.178 +422 H20 H20 H H 0 14.649 -4.133 12.332 +422 H22 H22 H H 0 12.568 -0.765 11.422 +422 H71 H71 H H 0 23.941 -2.932 9.046 +422 H72 H72 H H 0 24.168 -2.541 7.546 +422 H81 H81 H H 0 24.147 -4.278 5.876 +422 H82 H82 H H 0 22.592 -4.020 5.930 +422 H91 H91 H H 0 24.427 -5.163 9.326 +422 H92 H92 H H 0 25.310 -5.004 8.028 +422 H101 H101 H H 0 23.376 -7.040 8.497 +422 H102 H102 H H 0 24.943 -7.270 8.380 +422 H131 H131 H H 0 23.091 -6.107 4.920 +422 H132 H132 H H 0 22.133 -6.265 6.176 +422 H17 H17 H H 0 24.919 -6.804 6.127 +422 H181 H181 H H 0 22.776 -8.643 6.384 +422 H182 H182 H H 0 24.248 -9.048 6.823 +422 HN31 HN31 H H 0 23.998 -9.758 4.785 +422 HN32 HN32 H H 0 23.490 -8.542 4.270 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +422 C1 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CN[6]HH){1|H<1>,2|C<3>} +422 C2 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(H){1|N<3>,2|C<3>,2|H<1>} +422 C3 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>} +422 C4 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>} +422 C5 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +422 C6 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<3>} +422 C11 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){1|N<2>,2|H<1>,3|C<3>} +422 C12 C[5a](C[5a]C[5a,6a]N[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|N<3>,4|C<3>} +422 N13 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){1|N<2>,2|H<1>,3|C<3>} +422 C14 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(N[5a]N[5a]){4|C<3>,4|H<1>} +422 C15 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]H){1|N<3>,2|C<3>,3|H<1>} +422 C16 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]H){1|C<2>,1|H<1>,2|C<3>} +422 N17 N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){1|H<1>,3|C<3>} +422 N18 N[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H){1|N<3>,3|C<3>} +422 C19 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|C<2>,1|N<2>,1|N<3>,2|C<3>} +422 C20 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +422 C21 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CN){1|C<3>,1|H<1>,1|N<3>} +422 C22 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|H<1>} +422 C23 C(C[6a]C[6a]2)(N) +422 C7 C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +422 N2 N[6](C[6]C[6]HH)2(CC[6a]HH){1|C<4>,4|H<1>} +422 C8 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{2|C<4>,3|H<1>} +422 C9 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{2|C<4>,3|H<1>} +422 C10 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +422 C13 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +422 C17 C[6](C[6]C[6]HH)2(CHHN)(H){1|N<3>,4|H<1>} +422 C18 C(C[6]C[6]2H)(NHH)(H)2 +422 N3 N(CC[6]HH)(H)2 +422 N1 N(CC[6a]) +422 H2 H(C[6a]C[5a,6a]C[6a]) +422 H5 H(C[6a]C[5a,6a]C[6a]) +422 H6 H(C[6a]C[6a]2) +422 H11 H(C[5a]C[5a,6a]C[5a]) +422 HN13 H(N[5a]C[5a,6a]C[5a]) +422 HN17 H(N[5a]C[5a,6a]N[5a]) +422 H19 H(C[6a]C[5a,6a]C[6a]) +422 H20 H(C[6a]C[6a]2) +422 H22 H(C[6a]C[5a,6a]C[6a]) +422 H71 H(CC[6a]N[6]H) +422 H72 H(CC[6a]N[6]H) +422 H81 H(C[6]C[6]N[6]H) +422 H82 H(C[6]C[6]N[6]H) +422 H91 H(C[6]C[6]N[6]H) +422 H92 H(C[6]C[6]N[6]H) +422 H101 H(C[6]C[6]2H) +422 H102 H(C[6]C[6]2H) +422 H131 H(C[6]C[6]2H) +422 H132 H(C[6]C[6]2H) +422 H17 H(C[6]C[6]2C) +422 H181 H(CC[6]HN) +422 H182 H(CC[6]HN) +422 HN31 H(NCH) +422 HN32 H(NCH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -422 C1 C6 SINGLE y 1.398 0.0200 1.398 0.0200 -422 C1 C7 SINGLE n 1.509 0.0100 1.509 0.0100 -422 C1 C2 DOUBLE y 1.387 0.0100 1.387 0.0100 -422 C2 C3 SINGLE y 1.402 0.0100 1.402 0.0100 -422 C3 C4 DOUBLE y 1.414 0.0100 1.414 0.0100 -422 C3 C11 SINGLE y 1.416 0.0100 1.416 0.0100 -422 C4 C5 SINGLE y 1.392 0.0100 1.392 0.0100 -422 C4 N13 SINGLE y 1.375 0.0100 1.375 0.0100 -422 C5 C6 DOUBLE y 1.376 0.0100 1.376 0.0100 -422 C11 C12 DOUBLE y 1.413 0.0200 1.413 0.0200 -422 C12 N13 SINGLE y 1.375 0.0103 1.375 0.0103 -422 C12 C14 SINGLE n 1.449 0.0166 1.449 0.0166 -422 C14 N18 DOUBLE y 1.340 0.0100 1.340 0.0100 -422 C14 C15 SINGLE y 1.400 0.0187 1.400 0.0187 -422 C15 C16 DOUBLE y 1.406 0.0100 1.406 0.0100 -422 C15 C19 SINGLE y 1.398 0.0100 1.398 0.0100 -422 C16 N17 SINGLE y 1.352 0.0101 1.352 0.0101 -422 C16 C22 SINGLE y 1.391 0.0100 1.391 0.0100 -422 N17 N18 SINGLE y 1.352 0.0123 1.352 0.0123 -422 C19 C20 DOUBLE y 1.378 0.0116 1.378 0.0116 -422 C20 C21 SINGLE y 1.399 0.0124 1.399 0.0124 -422 C21 C22 DOUBLE y 1.392 0.0107 1.392 0.0107 -422 C21 C23 SINGLE n 1.442 0.0100 1.442 0.0100 -422 C23 N1 TRIPLE n 1.149 0.0200 1.149 0.0200 -422 C7 N2 SINGLE n 1.465 0.0100 1.465 0.0100 -422 N2 C8 SINGLE n 1.469 0.0100 1.469 0.0100 -422 N2 C9 SINGLE n 1.469 0.0100 1.469 0.0100 -422 C8 C13 SINGLE n 1.517 0.0100 1.517 0.0100 -422 C9 C10 SINGLE n 1.517 0.0100 1.517 0.0100 -422 C10 C17 SINGLE n 1.527 0.0100 1.527 0.0100 -422 C13 C17 SINGLE n 1.527 0.0100 1.527 0.0100 -422 C17 C18 SINGLE n 1.524 0.0100 1.524 0.0100 -422 C18 N3 SINGLE n 1.464 0.0200 1.464 0.0200 -422 C2 H2 SINGLE n 1.082 0.0130 0.944 0.0100 -422 C5 H5 SINGLE n 1.082 0.0130 0.941 0.0184 -422 C6 H6 SINGLE n 1.082 0.0130 0.935 0.0103 -422 C11 H11 SINGLE n 1.082 0.0130 0.938 0.0108 -422 N13 HN13 SINGLE n 1.016 0.0100 0.908 0.0200 -422 N17 HN17 SINGLE n 1.016 0.0100 0.876 0.0200 -422 C19 H19 SINGLE n 1.082 0.0130 0.942 0.0182 -422 C20 H20 SINGLE n 1.082 0.0130 0.950 0.0200 -422 C22 H22 SINGLE n 1.082 0.0130 0.949 0.0200 -422 C7 H71 SINGLE n 1.089 0.0100 0.982 0.0103 -422 C7 H72 SINGLE n 1.089 0.0100 0.982 0.0103 -422 C8 H81 SINGLE n 1.089 0.0100 0.973 0.0129 -422 C8 H82 SINGLE n 1.089 0.0100 0.973 0.0129 -422 C9 H91 SINGLE n 1.089 0.0100 0.973 0.0129 -422 C9 H92 SINGLE n 1.089 0.0100 0.973 0.0129 -422 C10 H101 SINGLE n 1.089 0.0100 0.978 0.0101 -422 C10 H102 SINGLE n 1.089 0.0100 0.978 0.0101 -422 C13 H131 SINGLE n 1.089 0.0100 0.978 0.0101 -422 C13 H132 SINGLE n 1.089 0.0100 0.978 0.0101 -422 C17 H17 SINGLE n 1.089 0.0100 0.986 0.0200 -422 C18 H181 SINGLE n 1.089 0.0100 0.980 0.0100 -422 C18 H182 SINGLE n 1.089 0.0100 0.980 0.0100 -422 N3 HN31 SINGLE n 1.036 0.0160 0.888 0.0200 -422 N3 HN32 SINGLE n 1.036 0.0160 0.888 0.0200 +422 C1 C6 SINGLE y 1.402 0.0114 1.402 0.0114 +422 C1 C7 SINGLE n 1.505 0.0100 1.505 0.0100 +422 C1 C2 DOUBLE y 1.386 0.0100 1.386 0.0100 +422 C2 C3 SINGLE y 1.396 0.0137 1.396 0.0137 +422 C3 C4 DOUBLE y 1.412 0.0103 1.412 0.0103 +422 C3 C11 SINGLE y 1.417 0.0100 1.417 0.0100 +422 C4 C5 SINGLE y 1.392 0.0100 1.392 0.0100 +422 C4 N13 SINGLE y 1.375 0.0100 1.375 0.0100 +422 C5 C6 DOUBLE y 1.375 0.0100 1.375 0.0100 +422 C11 C12 DOUBLE y 1.409 0.0200 1.409 0.0200 +422 C12 N13 SINGLE y 1.379 0.0100 1.379 0.0100 +422 C12 C14 SINGLE n 1.456 0.0200 1.456 0.0200 +422 C14 N18 DOUBLE y 1.337 0.0141 1.337 0.0141 +422 C14 C15 SINGLE y 1.446 0.0200 1.446 0.0200 +422 C15 C16 DOUBLE y 1.409 0.0100 1.409 0.0100 +422 C15 C19 SINGLE y 1.403 0.0100 1.403 0.0100 +422 C16 N17 SINGLE y 1.364 0.0200 1.364 0.0200 +422 C16 C22 SINGLE y 1.384 0.0100 1.384 0.0100 +422 N17 N18 SINGLE y 1.354 0.0200 1.354 0.0200 +422 C19 C20 DOUBLE y 1.375 0.0100 1.375 0.0100 +422 C20 C21 SINGLE y 1.405 0.0100 1.405 0.0100 +422 C21 C22 DOUBLE y 1.384 0.0100 1.384 0.0100 +422 C21 C23 SINGLE n 1.437 0.0100 1.437 0.0100 +422 C23 N1 TRIPLE n 1.143 0.0104 1.143 0.0104 +422 C7 N2 SINGLE n 1.467 0.0103 1.467 0.0103 +422 N2 C8 SINGLE n 1.469 0.0100 1.469 0.0100 +422 N2 C9 SINGLE n 1.469 0.0100 1.469 0.0100 +422 C8 C13 SINGLE n 1.519 0.0100 1.519 0.0100 +422 C9 C10 SINGLE n 1.519 0.0100 1.519 0.0100 +422 C10 C17 SINGLE n 1.494 0.0200 1.494 0.0200 +422 C13 C17 SINGLE n 1.494 0.0200 1.494 0.0200 +422 C17 C18 SINGLE n 1.518 0.0159 1.518 0.0159 +422 C18 N3 SINGLE n 1.461 0.0200 1.461 0.0200 +422 C2 H2 SINGLE n 1.085 0.0150 0.943 0.0100 +422 C5 H5 SINGLE n 1.085 0.0150 0.940 0.0157 +422 C6 H6 SINGLE n 1.085 0.0150 0.938 0.0104 +422 C11 H11 SINGLE n 1.085 0.0150 0.943 0.0164 +422 N13 HN13 SINGLE n 1.013 0.0120 0.872 0.0200 +422 N17 HN17 SINGLE n 1.013 0.0120 0.877 0.0200 +422 C19 H19 SINGLE n 1.085 0.0150 0.943 0.0168 +422 C20 H20 SINGLE n 1.085 0.0150 0.942 0.0184 +422 C22 H22 SINGLE n 1.085 0.0150 0.942 0.0197 +422 C7 H71 SINGLE n 1.092 0.0100 0.982 0.0141 +422 C7 H72 SINGLE n 1.092 0.0100 0.982 0.0141 +422 C8 H81 SINGLE n 1.092 0.0100 0.973 0.0187 +422 C8 H82 SINGLE n 1.092 0.0100 0.973 0.0187 +422 C9 H91 SINGLE n 1.092 0.0100 0.973 0.0187 +422 C9 H92 SINGLE n 1.092 0.0100 0.973 0.0187 +422 C10 H101 SINGLE n 1.092 0.0100 0.983 0.0100 +422 C10 H102 SINGLE n 1.092 0.0100 0.983 0.0100 +422 C13 H131 SINGLE n 1.092 0.0100 0.983 0.0100 +422 C13 H132 SINGLE n 1.092 0.0100 0.983 0.0100 +422 C17 H17 SINGLE n 1.092 0.0100 0.984 0.0171 +422 C18 H181 SINGLE n 1.092 0.0100 0.981 0.0171 +422 C18 H182 SINGLE n 1.092 0.0100 0.981 0.0171 +422 N3 HN31 SINGLE n 1.018 0.0520 0.881 0.0200 +422 N3 HN32 SINGLE n 1.018 0.0520 0.881 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -148,107 +207,108 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -422 C6 C1 C7 120.303 1.50 -422 C6 C1 C2 119.471 1.50 -422 C7 C1 C2 120.226 1.50 -422 C1 C2 C3 119.354 1.50 -422 C1 C2 H2 120.424 1.50 -422 C3 C2 H2 120.223 1.50 -422 C2 C3 C4 119.277 1.50 -422 C2 C3 C11 133.210 1.50 -422 C4 C3 C11 107.513 1.50 -422 C3 C4 C5 122.193 1.50 -422 C3 C4 N13 108.094 1.50 -422 C5 C4 N13 129.714 1.50 -422 C4 C5 C6 117.819 1.50 -422 C4 C5 H5 120.994 1.50 -422 C6 C5 H5 121.187 1.50 -422 C1 C6 C5 121.887 1.50 -422 C1 C6 H6 119.238 1.50 -422 C5 C6 H6 118.875 1.50 -422 C3 C11 C12 108.260 1.50 -422 C3 C11 H11 125.831 1.50 -422 C12 C11 H11 125.908 1.50 -422 C11 C12 N13 107.886 1.50 -422 C11 C12 C14 128.945 2.48 -422 N13 C12 C14 123.169 2.37 -422 C4 N13 C12 108.247 1.50 -422 C4 N13 HN13 126.885 2.31 -422 C12 N13 HN13 124.868 2.08 -422 C12 C14 N18 123.133 2.44 -422 C12 C14 C15 127.711 2.00 -422 N18 C14 C15 109.156 1.50 -422 C14 C15 C16 106.595 1.50 -422 C14 C15 C19 134.161 2.09 -422 C16 C15 C19 119.244 1.50 -422 C15 C16 N17 107.045 1.50 -422 C15 C16 C22 121.589 1.50 -422 N17 C16 C22 131.366 1.50 -422 C16 N17 N18 110.771 1.50 -422 C16 N17 HN17 128.086 2.98 -422 N18 N17 HN17 121.144 3.00 -422 C14 N18 N17 106.433 1.50 -422 C15 C19 C20 118.932 1.50 -422 C15 C19 H19 120.428 1.50 -422 C20 C19 H19 120.640 1.50 -422 C19 C20 C21 120.885 1.50 -422 C19 C20 H20 119.148 1.50 -422 C21 C20 H20 119.967 1.50 -422 C20 C21 C22 120.418 1.50 -422 C20 C21 C23 119.817 1.50 -422 C22 C21 C23 119.765 1.50 -422 C16 C22 C21 118.931 1.50 -422 C16 C22 H22 120.890 1.50 -422 C21 C22 H22 120.179 1.50 -422 C21 C23 N1 177.968 1.50 -422 C1 C7 N2 113.178 1.54 -422 C1 C7 H71 109.072 1.50 -422 C1 C7 H72 109.072 1.50 -422 N2 C7 H71 108.958 1.50 -422 N2 C7 H72 108.958 1.50 -422 H71 C7 H72 107.841 1.50 -422 C7 N2 C8 110.624 1.50 -422 C7 N2 C9 110.624 1.50 -422 C8 N2 C9 109.879 1.50 -422 N2 C8 C13 110.972 1.50 -422 N2 C8 H81 109.373 1.50 -422 N2 C8 H82 109.373 1.50 -422 C13 C8 H81 109.668 1.50 -422 C13 C8 H82 109.668 1.50 -422 H81 C8 H82 108.159 1.50 -422 N2 C9 C10 110.972 1.50 -422 N2 C9 H91 109.373 1.50 -422 N2 C9 H92 109.373 1.50 -422 C10 C9 H91 109.668 1.50 -422 C10 C9 H92 109.668 1.50 -422 H91 C9 H92 108.159 1.50 -422 C9 C10 C17 112.062 1.50 -422 C9 C10 H101 109.101 1.50 -422 C9 C10 H102 109.101 1.50 -422 C17 C10 H101 109.229 1.50 -422 C17 C10 H102 109.229 1.50 -422 H101 C10 H102 107.890 1.50 -422 C8 C13 C17 112.062 1.50 -422 C8 C13 H131 109.101 1.50 -422 C8 C13 H132 109.101 1.50 -422 C17 C13 H131 109.229 1.50 -422 C17 C13 H132 109.229 1.50 -422 H131 C13 H132 107.890 1.50 -422 C10 C17 C13 109.460 1.50 -422 C10 C17 C18 111.055 1.50 -422 C10 C17 H17 107.583 1.50 -422 C13 C17 C18 111.055 1.50 -422 C13 C17 H17 107.583 1.50 -422 C18 C17 H17 108.010 1.50 -422 C17 C18 N3 111.631 2.90 -422 C17 C18 H181 109.001 1.50 -422 C17 C18 H182 109.001 1.50 -422 N3 C18 H181 108.847 1.50 -422 N3 C18 H182 108.847 1.50 -422 H181 C18 H182 108.244 1.51 -422 C18 N3 HN31 109.971 3.00 -422 C18 N3 HN32 109.971 3.00 -422 HN31 N3 HN32 107.163 3.00 +422 C6 C1 C7 120.390 1.75 +422 C6 C1 C2 119.232 1.50 +422 C7 C1 C2 120.378 2.17 +422 C1 C2 C3 119.584 1.50 +422 C1 C2 H2 120.250 1.50 +422 C3 C2 H2 120.165 1.50 +422 C2 C3 C4 119.066 1.50 +422 C2 C3 C11 134.061 3.00 +422 C4 C3 C11 106.873 1.50 +422 C3 C4 C5 122.216 1.50 +422 C3 C4 N13 107.623 1.50 +422 C5 C4 N13 130.162 1.50 +422 C4 C5 C6 117.859 1.50 +422 C4 C5 H5 121.041 1.50 +422 C6 C5 H5 121.100 1.50 +422 C1 C6 C5 122.044 1.50 +422 C1 C6 H6 119.198 1.50 +422 C5 C6 H6 118.759 1.50 +422 C3 C11 C12 107.957 1.50 +422 C3 C11 H11 126.297 1.50 +422 C12 C11 H11 125.746 1.50 +422 C11 C12 N13 108.464 1.50 +422 C11 C12 C14 127.968 3.00 +422 N13 C12 C14 123.568 3.00 +422 C4 N13 C12 109.083 1.50 +422 C4 N13 HN13 125.663 3.00 +422 C12 N13 HN13 125.254 2.99 +422 C12 C14 N18 122.494 3.00 +422 C12 C14 C15 128.386 3.00 +422 N18 C14 C15 109.120 1.50 +422 C14 C15 C16 106.433 1.50 +422 C14 C15 C19 134.269 3.00 +422 C16 C15 C19 119.298 1.50 +422 C15 C16 N17 106.983 1.50 +422 C15 C16 C22 121.703 1.50 +422 N17 C16 C22 131.314 2.43 +422 C16 N17 N18 110.862 1.50 +422 C16 N17 HN17 126.914 3.00 +422 N18 N17 HN17 122.225 3.00 +422 C14 N18 N17 106.602 1.50 +422 C15 C19 C20 118.881 1.50 +422 C15 C19 H19 120.721 1.50 +422 C20 C19 H19 120.399 1.50 +422 C19 C20 C21 120.879 1.50 +422 C19 C20 H20 119.365 1.50 +422 C21 C20 H20 119.756 1.50 +422 C20 C21 C22 121.848 1.50 +422 C20 C21 C23 119.044 1.50 +422 C22 C21 C23 119.108 1.50 +422 C16 C22 C21 117.391 1.50 +422 C16 C22 H22 121.195 1.50 +422 C21 C22 H22 121.414 1.50 +422 C21 C23 N1 180.000 3.00 +422 C1 C7 N2 113.238 2.34 +422 C1 C7 H71 109.180 1.50 +422 C1 C7 H72 109.180 1.50 +422 N2 C7 H71 108.907 1.50 +422 N2 C7 H72 108.907 1.50 +422 H71 C7 H72 107.874 3.00 +422 C7 N2 C8 110.531 1.50 +422 C7 N2 C9 110.531 1.50 +422 C8 N2 C9 109.985 1.50 +422 N2 C8 C13 110.899 1.50 +422 N2 C8 H81 109.362 1.50 +422 N2 C8 H82 109.362 1.50 +422 C13 C8 H81 109.691 1.50 +422 C13 C8 H82 109.691 1.50 +422 H81 C8 H82 108.220 1.50 +422 N2 C9 C10 110.899 1.50 +422 N2 C9 H91 109.362 1.50 +422 N2 C9 H92 109.362 1.50 +422 C10 C9 H91 109.691 1.50 +422 C10 C9 H92 109.691 1.50 +422 H91 C9 H92 108.220 1.50 +422 C9 C10 C17 111.885 1.50 +422 C9 C10 H101 109.170 1.50 +422 C9 C10 H102 109.170 1.50 +422 C17 C10 H101 109.579 1.50 +422 C17 C10 H102 109.579 1.50 +422 H101 C10 H102 107.941 1.50 +422 C8 C13 C17 111.885 1.50 +422 C8 C13 H131 109.170 1.50 +422 C8 C13 H132 109.170 1.50 +422 C17 C13 H131 109.579 1.50 +422 C17 C13 H132 109.579 1.50 +422 H131 C13 H132 107.941 1.50 +422 C10 C17 C13 111.700 3.00 +422 C10 C17 C18 111.204 2.78 +422 C10 C17 H17 109.803 3.00 +422 C13 C17 C18 111.204 2.78 +422 C13 C17 H17 109.803 3.00 +422 C18 C17 H17 107.864 1.50 +422 C17 C18 N3 111.880 3.00 +422 C17 C18 H181 109.139 1.50 +422 C17 C18 H182 109.139 1.50 +422 N3 C18 H181 108.828 2.88 +422 N3 C18 H182 108.828 2.88 +422 H181 C18 H182 108.094 1.52 +422 C18 N3 HN31 110.220 3.00 +422 C18 N3 HN32 110.220 3.00 +422 HN31 N3 HN32 107.839 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -259,38 +319,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -422 const_63 C7 C1 C2 C3 180.000 10.0 2 -422 sp2_sp3_2 C6 C1 C7 N2 -90.000 10.0 6 -422 const_47 C7 C1 C6 C5 180.000 10.0 2 -422 const_25 C14 C15 C16 N17 0.000 10.0 2 -422 const_75 C14 C15 C19 C20 180.000 10.0 2 -422 const_21 C15 C16 N17 N18 0.000 10.0 2 -422 const_29 C15 C16 C22 C21 0.000 10.0 2 -422 const_19 C16 N17 N18 C14 0.000 10.0 2 -422 const_41 C15 C19 C20 C21 0.000 10.0 2 -422 const_38 C19 C20 C21 C23 180.000 10.0 2 -422 const_35 C23 C21 C22 C16 180.000 10.0 2 -422 other_tor_1 N1 C23 C21 C20 90.000 10.0 1 -422 sp3_sp3_44 C1 C7 N2 C8 -60.000 10.0 3 -422 const_57 C1 C2 C3 C4 0.000 10.0 2 -422 sp3_sp3_2 C13 C8 N2 C7 180.000 10.0 3 -422 sp3_sp3_50 C10 C9 N2 C7 -60.000 10.0 3 -422 sp3_sp3_7 C17 C13 C8 N2 -60.000 10.0 3 -422 sp3_sp3_34 C17 C10 C9 N2 60.000 10.0 3 -422 sp3_sp3_27 C9 C10 C17 C18 180.000 10.0 3 -422 sp3_sp3_17 C8 C13 C17 C18 180.000 10.0 3 -422 sp3_sp3_58 C10 C17 C18 N3 60.000 10.0 3 -422 sp3_sp3_64 C17 C18 N3 HN31 180.000 10.0 3 -422 const_sp2_sp2_1 C2 C3 C4 C5 0.000 5.0 2 -422 const_66 C12 C11 C3 C2 180.000 10.0 2 -422 const_53 C3 C4 C5 C6 0.000 10.0 2 -422 const_sp2_sp2_5 C3 C4 N13 C12 0.000 5.0 2 -422 const_49 C4 C5 C6 C1 0.000 10.0 2 -422 const_13 C3 C11 C12 N13 0.000 10.0 2 -422 const_sp2_sp2_9 C11 C12 N13 C4 0.000 5.0 2 -422 sp2_sp2_2 C11 C12 C14 N18 0.000 5.0 2 -422 const_71 C12 C14 C15 C16 180.000 10.0 2 -422 const_18 C12 C14 N18 N17 180.000 10.0 2 +422 const_0 C7 C1 C2 C3 180.000 0.0 1 +422 sp2_sp3_1 C6 C1 C7 N2 -90.000 20.0 6 +422 const_1 C7 C1 C6 C5 180.000 0.0 1 +422 const_2 C14 C15 C16 N17 0.000 0.0 1 +422 const_3 C14 C15 C19 C20 180.000 0.0 1 +422 const_4 C15 C16 N17 N18 0.000 0.0 1 +422 const_5 C15 C16 C22 C21 0.000 0.0 1 +422 const_6 C16 N17 N18 C14 0.000 0.0 1 +422 const_7 C15 C19 C20 C21 0.000 0.0 1 +422 const_8 C19 C20 C21 C23 180.000 0.0 1 +422 const_9 C23 C21 C22 C16 180.000 0.0 1 +422 sp3_sp3_1 C1 C7 N2 C8 -60.000 10.0 3 +422 const_10 C1 C2 C3 C4 0.000 0.0 1 +422 sp3_sp3_2 C13 C8 N2 C7 180.000 10.0 3 +422 sp3_sp3_3 C10 C9 N2 C7 -60.000 10.0 3 +422 sp3_sp3_4 C17 C13 C8 N2 -60.000 10.0 3 +422 sp3_sp3_5 C17 C10 C9 N2 60.000 10.0 3 +422 sp3_sp3_6 C9 C10 C17 C18 180.000 10.0 3 +422 sp3_sp3_7 C8 C13 C17 C18 180.000 10.0 3 +422 sp3_sp3_8 C10 C17 C18 N3 60.000 10.0 3 +422 sp3_sp3_9 C17 C18 N3 HN31 180.000 10.0 3 +422 const_11 C2 C3 C4 C5 0.000 0.0 1 +422 const_12 C12 C11 C3 C2 180.000 0.0 1 +422 const_13 C3 C4 C5 C6 0.000 0.0 1 +422 const_14 C3 C4 N13 C12 0.000 0.0 1 +422 const_15 C4 C5 C6 C1 0.000 0.0 1 +422 const_16 C3 C11 C12 N13 0.000 0.0 1 +422 const_17 C11 C12 N13 C4 0.000 0.0 1 +422 sp2_sp2_1 C11 C12 C14 N18 0.000 5.0 2 +422 const_18 C12 C14 C15 C16 180.000 0.0 1 +422 const_19 C12 C14 N18 N17 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -299,63 +359,112 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -422 chir_1 N2 C7 C8 C9 both -422 chir_2 C17 C18 C10 C13 both +422 chir_1 N2 C7 C8 C9 both +422 chir_2 C17 C18 C10 C13 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -422 plan-1 C1 0.020 -422 plan-1 C11 0.020 -422 plan-1 C12 0.020 -422 plan-1 C14 0.020 -422 plan-1 C2 0.020 -422 plan-1 C3 0.020 -422 plan-1 C4 0.020 -422 plan-1 C5 0.020 -422 plan-1 C6 0.020 -422 plan-1 C7 0.020 -422 plan-1 H11 0.020 -422 plan-1 H2 0.020 -422 plan-1 H5 0.020 -422 plan-1 H6 0.020 -422 plan-1 HN13 0.020 -422 plan-1 N13 0.020 -422 plan-2 C12 0.020 -422 plan-2 C14 0.020 -422 plan-2 C15 0.020 -422 plan-2 C16 0.020 -422 plan-2 C19 0.020 -422 plan-2 C20 0.020 -422 plan-2 C21 0.020 -422 plan-2 C22 0.020 -422 plan-2 C23 0.020 -422 plan-2 H19 0.020 -422 plan-2 H20 0.020 -422 plan-2 H22 0.020 -422 plan-2 HN17 0.020 -422 plan-2 N17 0.020 -422 plan-2 N18 0.020 +422 plan-1 C1 0.020 +422 plan-1 C11 0.020 +422 plan-1 C2 0.020 +422 plan-1 C3 0.020 +422 plan-1 C4 0.020 +422 plan-1 C5 0.020 +422 plan-1 C6 0.020 +422 plan-1 C7 0.020 +422 plan-1 H2 0.020 +422 plan-1 H5 0.020 +422 plan-1 H6 0.020 +422 plan-1 N13 0.020 +422 plan-2 C12 0.020 +422 plan-2 C14 0.020 +422 plan-2 C15 0.020 +422 plan-2 C16 0.020 +422 plan-2 C19 0.020 +422 plan-2 C22 0.020 +422 plan-2 HN17 0.020 +422 plan-2 N17 0.020 +422 plan-2 N18 0.020 +422 plan-3 C14 0.020 +422 plan-3 C15 0.020 +422 plan-3 C16 0.020 +422 plan-3 C19 0.020 +422 plan-3 C20 0.020 +422 plan-3 C21 0.020 +422 plan-3 C22 0.020 +422 plan-3 C23 0.020 +422 plan-3 H19 0.020 +422 plan-3 H20 0.020 +422 plan-3 H22 0.020 +422 plan-3 N17 0.020 +422 plan-4 C11 0.020 +422 plan-4 C12 0.020 +422 plan-4 C14 0.020 +422 plan-4 C2 0.020 +422 plan-4 C3 0.020 +422 plan-4 C4 0.020 +422 plan-4 C5 0.020 +422 plan-4 H11 0.020 +422 plan-4 HN13 0.020 +422 plan-4 N13 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +422 ring-1 C1 YES +422 ring-1 C2 YES +422 ring-1 C3 YES +422 ring-1 C4 YES +422 ring-1 C5 YES +422 ring-1 C6 YES +422 ring-2 C14 YES +422 ring-2 C15 YES +422 ring-2 C16 YES +422 ring-2 N17 YES +422 ring-2 N18 YES +422 ring-3 C15 YES +422 ring-3 C16 YES +422 ring-3 C19 YES +422 ring-3 C20 YES +422 ring-3 C21 YES +422 ring-3 C22 YES +422 ring-4 N2 NO +422 ring-4 C8 NO +422 ring-4 C9 NO +422 ring-4 C10 NO +422 ring-4 C13 NO +422 ring-4 C17 NO +422 ring-5 C3 YES +422 ring-5 C4 YES +422 ring-5 C11 YES +422 ring-5 C12 YES +422 ring-5 N13 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -422 SMILES ACDLabs 10.04 N#Cc1cc2c(cc1)c(nn2)c4cc3cc(ccc3n4)CN5CCC(CC5)CN -422 SMILES_CANONICAL CACTVS 3.341 NCC1CCN(CC1)Cc2ccc3[nH]c(cc3c2)c4n[nH]c5cc(ccc45)C#N -422 SMILES CACTVS 3.341 NCC1CCN(CC1)Cc2ccc3[nH]c(cc3c2)c4n[nH]c5cc(ccc45)C#N -422 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1CN3CCC(CC3)CN)cc([nH]2)c4c5ccc(cc5[nH]n4)C#N -422 SMILES "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1CN3CCC(CC3)CN)cc([nH]2)c4c5ccc(cc5[nH]n4)C#N -422 InChI InChI 1.03 InChI=1S/C23H24N6/c24-12-15-5-7-29(8-6-15)14-17-2-4-20-18(9-17)11-22(26-20)23-19-3-1-16(13-25)10-21(19)27-28-23/h1-4,9-11,15,26H,5-8,12,14,24H2,(H,27,28) -422 InChIKey InChI 1.03 WBKUBPBCFYCSRT-UHFFFAOYSA-N +422 SMILES ACDLabs 10.04 "N#Cc1cc2c(cc1)c(nn2)c4cc3cc(ccc3n4)CN5CCC(CC5)CN" +422 SMILES_CANONICAL CACTVS 3.341 "NCC1CCN(CC1)Cc2ccc3[nH]c(cc3c2)c4n[nH]c5cc(ccc45)C#N" +422 SMILES CACTVS 3.341 "NCC1CCN(CC1)Cc2ccc3[nH]c(cc3c2)c4n[nH]c5cc(ccc45)C#N" +422 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1CN3CCC(CC3)CN)cc([nH]2)c4c5ccc(cc5[nH]n4)C#N" +422 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1CN3CCC(CC3)CN)cc([nH]2)c4c5ccc(cc5[nH]n4)C#N" +422 InChI InChI 1.03 "InChI=1S/C23H24N6/c24-12-15-5-7-29(8-6-15)14-17-2-4-20-18(9-17)11-22(26-20)23-19-3-1-16(13-25)10-21(19)27-28-23/h1-4,9-11,15,26H,5-8,12,14,24H2,(H,27,28)" +422 InChIKey InChI 1.03 WBKUBPBCFYCSRT-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -422 acedrg 243 "dictionary generator" -422 acedrg_database 11 "data source" -422 rdkit 2017.03.2 "Chemoinformatics tool" -422 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +422 acedrg 326 "dictionary generator" +422 acedrg_database 12 "data source" +422 rdkit 2023.03.3 "Chemoinformatics tool" +422 servalcat 0.4.120 'optimization tool' diff --git a/4/42A.cif b/4/42A.cif index 6fd098047..9b8ccd666 100644 --- a/4/42A.cif +++ b/4/42A.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,62 +7,85 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -42A 42A 1H-pyrrolo[2,3-b]pyridine-3-carbonitrile NON-POLYMER 16 11 . -# +42A 42A "1H-pyrrolo[2,3-b]pyridine-3-carbonitrile" NON-POLYMER 16 11 . + data_comp_42A -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -42A NAA N NSP 0 -13.032 10.573 39.739 -42A CAB C CSP 0 -14.010 10.108 40.124 -42A CAI C CR5 0 -15.243 9.566 40.583 -42A CAJ C CR56 0 -16.267 10.254 41.314 -42A CAE C CR16 0 -16.463 11.547 41.813 -42A CAC C CR16 0 -17.637 11.813 42.491 -42A CAD C CR16 0 -18.582 10.793 42.655 -42A NAG N NRD6 0 -18.438 9.539 42.196 -42A CAK C CR56 0 -17.290 9.299 41.539 -42A NAH N NR5 0 -16.904 8.116 40.978 -42A CAF C CR15 0 -15.671 8.264 40.398 -42A H1 H H 0 -15.811 12.215 41.688 -42A H2 H H 0 -17.803 12.672 42.840 -42A H3 H H 0 -19.375 10.996 43.121 -42A H4 H H 0 -17.374 7.369 40.986 -42A H5 H H 0 -15.210 7.576 39.952 +42A NAA N1 N NSP 0 -2.720 2.436 1.450 +42A CAB C1 C CSP 0 -2.182 1.586 0.907 +42A CAI C2 C CR5 0 -1.512 0.530 0.232 +42A CAJ C3 C CR56 0 -0.105 0.311 0.198 +42A CAE C4 C CR16 0 1.038 0.922 0.717 +42A CAC C5 C CR16 0 2.259 0.351 0.425 +42A CAD C6 C CR16 0 2.329 -0.793 -0.362 +42A NAG N2 N N20 0 1.268 -1.421 -0.885 +42A CAK C7 C CR56 0 0.093 -0.851 -0.590 +42A NAH N3 N NH1 0 -1.125 -1.304 -1.006 +42A CAF C8 C CR15 0 -2.100 -0.478 -0.515 +42A H1 H1 H H 0 0.977 1.698 1.249 +42A H2 H2 H H 0 3.052 0.738 0.759 +42A H3 H3 H H 0 3.182 -1.155 -0.540 +42A H4 H4 H H 0 -1.258 -2.018 -1.511 +42A H5 H5 H H 0 -3.021 -0.578 -0.662 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +42A NAA N(CC[5a]) +42A CAB C(C[5a]C[5a,6a]C[5a])(N) +42A CAI C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN){1|C<3>,1|N<2>,2|H<1>} +42A CAJ C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,3|H<1>} +42A CAE C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>,1|N<2>,1|N<3>} +42A CAC C[6a](C[6a]C[5a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +42A CAD C[6a](N[6a]C[5a,6a])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +42A NAG N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +42A CAK C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<2>,1|C<3>,3|H<1>} +42A NAH N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|C<2>,2|C<3>} +42A CAF C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>} +42A H1 H(C[6a]C[5a,6a]C[6a]) +42A H2 H(C[6a]C[6a]2) +42A H3 H(C[6a]C[6a]N[6a]) +42A H4 H(N[5a]C[5a,6a]C[5a]) +42A H5 H(C[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -42A NAA CAB TRIPLE n 1.149 0.0200 1.149 0.0200 -42A CAB CAI SINGLE n 1.423 0.0100 1.423 0.0100 -42A CAI CAF DOUBLE y 1.379 0.0200 1.379 0.0200 -42A NAH CAF SINGLE y 1.364 0.0124 1.364 0.0124 -42A CAI CAJ SINGLE y 1.438 0.0100 1.438 0.0100 -42A CAK NAH SINGLE y 1.363 0.0100 1.363 0.0100 -42A CAJ CAK DOUBLE y 1.417 0.0153 1.417 0.0153 -42A CAJ CAE SINGLE y 1.398 0.0100 1.398 0.0100 -42A NAG CAK SINGLE y 1.339 0.0100 1.339 0.0100 -42A CAE CAC DOUBLE y 1.379 0.0100 1.379 0.0100 -42A CAD NAG DOUBLE y 1.337 0.0100 1.337 0.0100 -42A CAC CAD SINGLE y 1.393 0.0144 1.393 0.0144 -42A CAE H1 SINGLE n 1.082 0.0130 0.942 0.0182 -42A CAC H2 SINGLE n 1.082 0.0130 0.942 0.0191 -42A CAD H3 SINGLE n 1.082 0.0130 0.942 0.0134 -42A NAH H4 SINGLE n 1.016 0.0100 0.883 0.0200 -42A CAF H5 SINGLE n 1.082 0.0130 0.941 0.0142 +42A NAA CAB TRIPLE n 1.143 0.0100 1.143 0.0100 +42A CAB CAI SINGLE n 1.421 0.0100 1.421 0.0100 +42A CAI CAF DOUBLE y 1.385 0.0142 1.385 0.0142 +42A NAH CAF SINGLE y 1.365 0.0124 1.365 0.0124 +42A CAI CAJ SINGLE y 1.433 0.0200 1.433 0.0200 +42A CAK NAH SINGLE y 1.363 0.0100 1.363 0.0100 +42A CAJ CAK DOUBLE y 1.426 0.0200 1.426 0.0200 +42A CAJ CAE SINGLE y 1.397 0.0100 1.397 0.0100 +42A NAG CAK SINGLE y 1.339 0.0100 1.339 0.0100 +42A CAE CAC DOUBLE y 1.379 0.0100 1.379 0.0100 +42A CAD NAG DOUBLE y 1.339 0.0100 1.339 0.0100 +42A CAC CAD SINGLE y 1.390 0.0100 1.390 0.0100 +42A CAE H1 SINGLE n 1.085 0.0150 0.943 0.0168 +42A CAC H2 SINGLE n 1.085 0.0150 0.943 0.0150 +42A CAD H3 SINGLE n 1.085 0.0150 0.943 0.0126 +42A NAH H4 SINGLE n 1.013 0.0120 0.884 0.0200 +42A CAF H5 SINGLE n 1.085 0.0150 0.938 0.0112 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -71,32 +93,33 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -42A NAA CAB CAI 178.257 1.50 -42A CAB CAI CAF 125.238 2.24 -42A CAB CAI CAJ 126.630 1.50 -42A CAF CAI CAJ 108.132 1.50 -42A CAI CAJ CAK 106.871 1.50 -42A CAI CAJ CAE 135.407 1.50 -42A CAK CAJ CAE 117.722 1.50 -42A CAJ CAE CAC 118.873 1.50 -42A CAJ CAE H1 120.351 1.50 -42A CAC CAE H1 120.775 1.50 -42A CAE CAC CAD 120.060 1.50 -42A CAE CAC H2 120.155 1.50 -42A CAD CAC H2 119.785 1.50 -42A NAG CAD CAC 124.468 1.50 -42A NAG CAD H3 117.498 1.50 -42A CAC CAD H3 118.034 1.50 -42A CAK NAG CAD 113.973 1.50 -42A NAH CAK CAJ 108.615 1.50 -42A NAH CAK NAG 126.482 1.50 -42A CAJ CAK NAG 124.903 1.50 -42A CAF NAH CAK 108.416 1.50 -42A CAF NAH H4 125.670 1.67 -42A CAK NAH H4 125.914 1.50 -42A CAI CAF NAH 107.966 1.50 -42A CAI CAF H5 127.335 1.50 -42A NAH CAF H5 124.699 1.50 +42A NAA CAB CAI 180.000 3.00 +42A CAB CAI CAF 126.196 3.00 +42A CAB CAI CAJ 126.048 2.00 +42A CAF CAI CAJ 107.756 1.50 +42A CAI CAJ CAK 107.211 1.51 +42A CAI CAJ CAE 136.024 3.00 +42A CAK CAJ CAE 116.765 1.50 +42A CAJ CAE CAC 117.816 1.50 +42A CAJ CAE H1 121.024 1.50 +42A CAC CAE H1 121.160 1.50 +42A CAE CAC CAD 120.272 1.50 +42A CAE CAC H2 119.964 1.50 +42A CAD CAC H2 119.764 1.50 +42A NAG CAD CAC 124.443 1.50 +42A NAG CAD H3 117.619 1.50 +42A CAC CAD H3 117.938 1.50 +42A CAK NAG CAD 114.231 1.50 +42A NAH CAK CAJ 108.591 1.50 +42A NAH CAK NAG 124.936 1.50 +42A CAJ CAK NAG 126.473 1.50 +42A CAF NAH CAK 108.459 1.50 +42A CAF NAH H4 126.012 1.50 +42A CAK NAH H4 125.520 1.50 +42A CAI CAF NAH 107.992 3.00 +42A CAI CAF H5 126.357 3.00 +42A NAH CAF H5 125.651 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -107,56 +130,81 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -42A other_tor_1 NAA CAB CAI CAF 90.000 10.0 1 -42A const_18 NAH CAF CAI CAB 180.000 10.0 2 -42A const_31 CAB CAI CAJ CAK 180.000 10.0 2 -42A const_34 CAC CAE CAJ CAI 180.000 10.0 2 -42A const_sp2_sp2_1 CAI CAJ CAK NAH 0.000 5.0 2 -42A const_13 CAD CAC CAE CAJ 0.000 10.0 2 -42A const_sp2_sp2_9 CAE CAC CAD NAG 0.000 5.0 2 -42A const_sp2_sp2_7 CAC CAD NAG CAK 0.000 5.0 2 -42A const_sp2_sp2_6 NAH CAK NAG CAD 180.000 5.0 2 -42A const_25 CAJ CAK NAH CAF 0.000 10.0 2 -42A const_21 CAI CAF NAH CAK 0.000 10.0 2 +42A const_0 NAH CAF CAI CAB 180.000 0.0 1 +42A const_1 CAB CAI CAJ CAK 180.000 0.0 1 +42A const_2 CAC CAE CAJ CAI 180.000 0.0 1 +42A const_3 CAI CAJ CAK NAH 0.000 0.0 1 +42A const_4 CAD CAC CAE CAJ 0.000 0.0 1 +42A const_5 CAE CAC CAD NAG 0.000 0.0 1 +42A const_6 CAC CAD NAG CAK 0.000 0.0 1 +42A const_7 NAH CAK NAG CAD 180.000 0.0 1 +42A const_8 CAJ CAK NAH CAF 0.000 0.0 1 +42A const_9 CAI CAF NAH CAK 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -42A plan-1 CAB 0.020 -42A plan-1 CAC 0.020 -42A plan-1 CAD 0.020 -42A plan-1 CAE 0.020 -42A plan-1 CAF 0.020 -42A plan-1 CAI 0.020 -42A plan-1 CAJ 0.020 -42A plan-1 CAK 0.020 -42A plan-1 H1 0.020 -42A plan-1 H2 0.020 -42A plan-1 H3 0.020 -42A plan-1 H4 0.020 -42A plan-1 H5 0.020 -42A plan-1 NAG 0.020 -42A plan-1 NAH 0.020 +42A plan-1 CAB 0.020 +42A plan-1 CAE 0.020 +42A plan-1 CAF 0.020 +42A plan-1 CAI 0.020 +42A plan-1 CAJ 0.020 +42A plan-1 CAK 0.020 +42A plan-1 H4 0.020 +42A plan-1 H5 0.020 +42A plan-1 NAG 0.020 +42A plan-1 NAH 0.020 +42A plan-2 CAC 0.020 +42A plan-2 CAD 0.020 +42A plan-2 CAE 0.020 +42A plan-2 CAI 0.020 +42A plan-2 CAJ 0.020 +42A plan-2 CAK 0.020 +42A plan-2 H1 0.020 +42A plan-2 H2 0.020 +42A plan-2 H3 0.020 +42A plan-2 NAG 0.020 +42A plan-2 NAH 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +42A ring-1 CAI YES +42A ring-1 CAJ YES +42A ring-1 CAK YES +42A ring-1 NAH YES +42A ring-1 CAF YES +42A ring-2 CAJ YES +42A ring-2 CAE YES +42A ring-2 CAC YES +42A ring-2 CAD YES +42A ring-2 NAG YES +42A ring-2 CAK YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -42A SMILES ACDLabs 12.01 N#Cc2c1cccnc1nc2 -42A InChI InChI 1.03 InChI=1S/C8H5N3/c9-4-6-5-11-8-7(6)2-1-3-10-8/h1-3,5H,(H,10,11) -42A InChIKey InChI 1.03 MUCWDACENIACBH-UHFFFAOYSA-N -42A SMILES_CANONICAL CACTVS 3.385 N#Cc1c[nH]c2ncccc12 -42A SMILES CACTVS 3.385 N#Cc1c[nH]c2ncccc12 -42A SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cc2c(c[nH]c2nc1)C#N -42A SMILES "OpenEye OEToolkits" 1.9.2 c1cc2c(c[nH]c2nc1)C#N +42A SMILES ACDLabs 12.01 N#Cc2c1cccnc1nc2 +42A InChI InChI 1.03 "InChI=1S/C8H5N3/c9-4-6-5-11-8-7(6)2-1-3-10-8/h1-3,5H,(H,10,11)" +42A InChIKey InChI 1.03 MUCWDACENIACBH-UHFFFAOYSA-N +42A SMILES_CANONICAL CACTVS 3.385 "N#Cc1c[nH]c2ncccc12" +42A SMILES CACTVS 3.385 "N#Cc1c[nH]c2ncccc12" +42A SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(c[nH]c2nc1)C#N" +42A SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c(c[nH]c2nc1)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -42A acedrg 243 "dictionary generator" -42A acedrg_database 11 "data source" -42A rdkit 2017.03.2 "Chemoinformatics tool" -42A refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +42A acedrg 326 "dictionary generator" +42A acedrg_database 12 "data source" +42A rdkit 2023.03.3 "Chemoinformatics tool" +42A servalcat 0.4.120 'optimization tool' diff --git a/4/43C.cif b/4/43C.cif index 81ad50541..bb60e44f6 100644 --- a/4/43C.cif +++ b/4/43C.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,122 +7,174 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -43C 43C 4-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile NON-POLYMER 45 27 . -# +43C 43C "4-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile" NON-POLYMER 45 27 . + data_comp_43C -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -43C CAA C CH3 0 72.594 37.180 4.250 -43C CAT C CR5 0 72.497 38.362 3.342 -43C CAN C CR15 0 73.238 38.670 2.240 -43C NAR N NRD5 0 71.579 39.346 3.520 -43C NAS N NRD5 0 71.727 40.250 2.573 -43C NAZ N NR5 0 72.740 39.839 1.788 -43C CAO C CH2 0 73.163 40.632 0.631 -43C CAP C CH2 0 72.713 40.013 -0.675 -43C NBA N NT 0 71.273 40.164 -0.907 -43C CAM C CR15 0 70.678 41.262 -1.456 -43C NAQ N NRD5 0 69.377 41.135 -1.548 -43C CAX C CR5 0 69.088 39.879 -1.030 -43C CAV C CR6 0 67.697 39.412 -0.982 -43C CAG C CR16 0 66.689 40.222 -0.453 -43C CAE C CR16 0 65.376 39.776 -0.408 -43C CAD C CR16 0 65.049 38.522 -0.885 -43C CAF C CR16 0 66.034 37.709 -1.409 -43C CAH C CR16 0 67.349 38.146 -1.459 -43C CAY C CR5 0 70.248 39.252 -0.624 -43C CAW C CR6 0 70.453 37.916 -0.014 -43C CAK C CR16 0 69.930 37.622 1.246 -43C CAI C CR16 0 70.113 36.374 1.821 -43C CAU C CR6 0 70.818 35.392 1.135 -43C CAC C CSP 0 71.008 34.093 1.728 -43C NAB N NSP 0 71.160 33.075 2.238 -43C CAJ C CR16 0 71.339 35.666 -0.124 -43C CAL C CR16 0 71.151 36.916 -0.693 -43C H1 H H 0 71.962 37.277 4.979 -43C H2 H H 0 73.493 37.119 4.609 -43C H3 H H 0 72.391 36.372 3.754 -43C H4 H H 0 73.951 38.171 1.871 -43C H5 H H 0 74.140 40.705 0.637 -43C H6 H H 0 72.790 41.535 0.709 -43C H7 H H 0 72.945 39.073 -0.678 -43C H8 H H 0 73.193 40.434 -1.406 -43C H9 H H 0 71.152 42.020 -1.734 -43C H10 H H 0 66.903 41.077 -0.127 -43C H11 H H 0 64.705 40.333 -0.049 -43C H12 H H 0 64.154 38.222 -0.852 -43C H13 H H 0 65.813 36.852 -1.735 -43C H14 H H 0 68.014 37.587 -1.817 -43C H15 H H 0 69.441 38.302 1.728 -43C H16 H H 0 69.757 36.196 2.674 -43C H17 H H 0 71.817 35.006 -0.595 -43C H18 H H 0 71.517 37.103 -1.567 +43C CAA C1 C CH3 0 72.667 37.279 4.122 +43C CAT C2 C CR5 0 72.632 38.375 3.107 +43C CAN C3 C CR15 0 73.401 38.585 1.976 +43C NAR N1 N N20 0 71.743 39.396 3.199 +43C NAS N2 N N20 0 71.923 40.219 2.186 +43C NAZ N3 N NH0 0 72.931 39.725 1.436 +43C CAO C4 C CH2 0 73.377 40.426 0.233 +43C CAP C5 C CH2 0 72.776 39.847 -1.032 +43C NBA N4 N NH0 0 71.309 39.963 -1.061 +43C CAM C6 C CR15 0 70.754 41.110 -1.535 +43C NAQ N5 N N20 0 69.449 41.105 -1.453 +43C CAX C7 C CR5 0 69.097 39.876 -0.912 +43C CAV C8 C CR6 0 67.669 39.581 -0.678 +43C CAG C9 C CR16 0 66.757 40.616 -0.463 +43C CAE C10 C CR16 0 65.411 40.353 -0.275 +43C CAD C11 C CR16 0 64.935 39.069 -0.368 +43C CAF C12 C CR16 0 65.804 38.040 -0.634 +43C CAH C13 C CR16 0 67.152 38.292 -0.817 +43C CAY C14 C CR5 0 70.242 39.177 -0.574 +43C CAW C15 C CR6 0 70.394 37.814 -0.001 +43C CAK C16 C CR16 0 69.762 37.501 1.202 +43C CAI C17 C CR16 0 69.900 36.256 1.786 +43C CAU C18 C CR6 0 70.720 35.306 1.199 +43C CAC C19 C CSP 0 70.875 34.010 1.808 +43C NAB N6 N NSP 0 70.998 32.981 2.291 +43C CAJ C20 C CR16 0 71.391 35.607 0.024 +43C CAL C21 C CR16 0 71.252 36.858 -0.547 +43C H1 H1 H H 0 72.404 37.628 4.987 +43C H2 H2 H H 0 73.564 36.918 4.181 +43C H3 H3 H H 0 72.055 36.574 3.861 +43C H4 H4 H H 0 74.101 38.048 1.646 +43C H5 H5 H H 0 73.128 41.377 0.305 +43C H6 H6 H H 0 74.359 40.373 0.179 +43C H7 H7 H H 0 73.142 40.317 -1.798 +43C H8 H8 H H 0 73.028 38.915 -1.103 +43C H9 H9 H H 0 71.251 41.824 -1.885 +43C H10 H10 H H 0 67.068 41.499 -0.378 +43C H11 H11 H H 0 64.818 41.062 -0.092 +43C H12 H12 H H 0 64.015 38.894 -0.250 +43C H13 H13 H H 0 65.481 37.156 -0.699 +43C H14 H14 H H 0 67.736 37.576 -0.992 +43C H15 H15 H H 0 69.188 38.148 1.609 +43C H16 H16 H H 0 69.440 36.060 2.586 +43C H17 H17 H H 0 71.951 34.967 -0.383 +43C H18 H18 H H 0 71.701 37.046 -1.367 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +43C CAA C(C[5a]C[5a]N[5a])(H)3 +43C CAT C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CH3){1|C<4>} +43C CAN C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H) +43C NAR N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>} +43C NAS N[5a](N[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>} +43C NAZ N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<4>} +43C CAO C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2 +43C CAP C(N[5a]C[5a]2)(CN[5a]HH)(H)2 +43C NBA N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CCHH){3|C<3>} +43C CAM C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|C<3>} +43C NAQ N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H){1|C<4>,3|C<3>} +43C CAX C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,3|H<1>,4|C<3>} +43C CAV C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|N<3>,2|H<1>,3|C<3>} +43C CAG C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +43C CAE C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +43C CAD C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +43C CAF C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +43C CAH C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +43C CAY C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C){3|H<1>,4|C<3>} +43C CAW C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|C<4>,1|N<2>,2|H<1>,3|C<3>} +43C CAK C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +43C CAI C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +43C CAU C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +43C CAC C(C[6a]C[6a]2)(N) +43C NAB N(CC[6a]) +43C CAJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +43C CAL C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +43C H1 H(CC[5a]HH) +43C H2 H(CC[5a]HH) +43C H3 H(CC[5a]HH) +43C H4 H(C[5a]C[5a]N[5a]) +43C H5 H(CN[5a]CH) +43C H6 H(CN[5a]CH) +43C H7 H(CN[5a]CH) +43C H8 H(CN[5a]CH) +43C H9 H(C[5a]N[5a]2) +43C H10 H(C[6a]C[6a]2) +43C H11 H(C[6a]C[6a]2) +43C H12 H(C[6a]C[6a]2) +43C H13 H(C[6a]C[6a]2) +43C H14 H(C[6a]C[6a]2) +43C H15 H(C[6a]C[6a]2) +43C H16 H(C[6a]C[6a]2) +43C H17 H(C[6a]C[6a]2) +43C H18 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -43C CAM NAQ DOUBLE y 1.311 0.0100 1.311 0.0100 -43C NBA CAM SINGLE y 1.368 0.0147 1.368 0.0147 -43C NAQ CAX SINGLE y 1.387 0.0100 1.387 0.0100 -43C CAP NBA SINGLE n 1.465 0.0105 1.465 0.0105 -43C NBA CAY SINGLE y 1.398 0.0164 1.398 0.0164 -43C CAX CAV SINGLE n 1.469 0.0100 1.469 0.0100 -43C CAX CAY DOUBLE y 1.378 0.0100 1.378 0.0100 -43C CAO CAP SINGLE n 1.514 0.0100 1.514 0.0100 -43C CAV CAG DOUBLE y 1.393 0.0100 1.393 0.0100 -43C CAV CAH SINGLE y 1.393 0.0100 1.393 0.0100 -43C CAG CAE SINGLE y 1.384 0.0100 1.384 0.0100 -43C CAF CAH DOUBLE y 1.384 0.0100 1.384 0.0100 -43C CAE CAD DOUBLE y 1.376 0.0124 1.376 0.0124 -43C CAJ CAL DOUBLE y 1.383 0.0100 1.383 0.0100 -43C CAW CAL SINGLE y 1.392 0.0100 1.392 0.0100 -43C CAD CAF SINGLE y 1.376 0.0124 1.376 0.0124 -43C CAY CAW SINGLE n 1.482 0.0100 1.482 0.0100 -43C CAU CAJ SINGLE y 1.386 0.0109 1.386 0.0109 -43C CAW CAK DOUBLE y 1.392 0.0100 1.392 0.0100 -43C NAZ CAO SINGLE n 1.465 0.0100 1.465 0.0100 -43C CAU CAC SINGLE n 1.441 0.0112 1.441 0.0112 -43C CAI CAU DOUBLE y 1.386 0.0109 1.386 0.0109 -43C CAK CAI SINGLE y 1.383 0.0100 1.383 0.0100 -43C CAC NAB TRIPLE n 1.149 0.0200 1.149 0.0200 -43C CAN NAZ SINGLE y 1.349 0.0100 1.349 0.0100 -43C NAS NAZ SINGLE y 1.346 0.0100 1.346 0.0100 -43C CAT CAN DOUBLE y 1.365 0.0100 1.365 0.0100 -43C NAR NAS DOUBLE y 1.317 0.0100 1.317 0.0100 -43C CAT NAR SINGLE y 1.357 0.0100 1.357 0.0100 -43C CAA CAT SINGLE n 1.493 0.0100 1.493 0.0100 -43C CAA H1 SINGLE n 1.089 0.0100 0.970 0.0153 -43C CAA H2 SINGLE n 1.089 0.0100 0.970 0.0153 -43C CAA H3 SINGLE n 1.089 0.0100 0.970 0.0153 -43C CAN H4 SINGLE n 1.082 0.0130 0.945 0.0191 -43C CAO H5 SINGLE n 1.089 0.0100 0.980 0.0100 -43C CAO H6 SINGLE n 1.089 0.0100 0.980 0.0100 -43C CAP H7 SINGLE n 1.089 0.0100 0.970 0.0156 -43C CAP H8 SINGLE n 1.089 0.0100 0.970 0.0156 -43C CAM H9 SINGLE n 1.082 0.0130 0.936 0.0108 -43C CAG H10 SINGLE n 1.082 0.0130 0.940 0.0143 -43C CAE H11 SINGLE n 1.082 0.0130 0.943 0.0180 -43C CAD H12 SINGLE n 1.082 0.0130 0.944 0.0161 -43C CAF H13 SINGLE n 1.082 0.0130 0.943 0.0180 -43C CAH H14 SINGLE n 1.082 0.0130 0.940 0.0143 -43C CAK H15 SINGLE n 1.082 0.0130 0.966 0.0200 -43C CAI H16 SINGLE n 1.082 0.0130 0.941 0.0168 -43C CAJ H17 SINGLE n 1.082 0.0130 0.941 0.0168 -43C CAL H18 SINGLE n 1.082 0.0130 0.966 0.0200 +43C CAM NAQ DOUBLE y 1.311 0.0100 1.311 0.0100 +43C NBA CAM SINGLE y 1.360 0.0100 1.360 0.0100 +43C NAQ CAX SINGLE y 1.387 0.0100 1.387 0.0100 +43C CAP NBA SINGLE n 1.466 0.0100 1.466 0.0100 +43C NBA CAY SINGLE y 1.388 0.0160 1.388 0.0160 +43C CAX CAV SINGLE n 1.469 0.0100 1.469 0.0100 +43C CAX CAY DOUBLE y 1.374 0.0100 1.374 0.0100 +43C CAO CAP SINGLE n 1.514 0.0100 1.514 0.0100 +43C CAV CAG DOUBLE y 1.392 0.0100 1.392 0.0100 +43C CAV CAH SINGLE y 1.392 0.0100 1.392 0.0100 +43C CAG CAE SINGLE y 1.384 0.0100 1.384 0.0100 +43C CAF CAH DOUBLE y 1.384 0.0100 1.384 0.0100 +43C CAE CAD DOUBLE y 1.376 0.0151 1.376 0.0151 +43C CAJ CAL DOUBLE y 1.382 0.0100 1.382 0.0100 +43C CAW CAL SINGLE y 1.392 0.0100 1.392 0.0100 +43C CAD CAF SINGLE y 1.376 0.0151 1.376 0.0151 +43C CAY CAW SINGLE n 1.478 0.0100 1.478 0.0100 +43C CAU CAJ SINGLE y 1.388 0.0115 1.388 0.0115 +43C CAW CAK DOUBLE y 1.392 0.0100 1.392 0.0100 +43C NAZ CAO SINGLE n 1.462 0.0100 1.462 0.0100 +43C CAU CAC SINGLE n 1.440 0.0107 1.440 0.0107 +43C CAI CAU DOUBLE y 1.388 0.0115 1.388 0.0115 +43C CAK CAI SINGLE y 1.382 0.0100 1.382 0.0100 +43C CAC NAB TRIPLE n 1.143 0.0104 1.143 0.0104 +43C CAN NAZ SINGLE y 1.346 0.0100 1.346 0.0100 +43C NAS NAZ SINGLE y 1.349 0.0108 1.349 0.0108 +43C CAT CAN DOUBLE y 1.388 0.0200 1.388 0.0200 +43C NAR NAS DOUBLE y 1.317 0.0100 1.317 0.0100 +43C CAT NAR SINGLE y 1.357 0.0100 1.357 0.0100 +43C CAA CAT SINGLE n 1.494 0.0139 1.494 0.0139 +43C CAA H1 SINGLE n 1.092 0.0100 0.969 0.0140 +43C CAA H2 SINGLE n 1.092 0.0100 0.969 0.0140 +43C CAA H3 SINGLE n 1.092 0.0100 0.969 0.0140 +43C CAN H4 SINGLE n 1.085 0.0150 0.942 0.0200 +43C CAO H5 SINGLE n 1.092 0.0100 0.985 0.0100 +43C CAO H6 SINGLE n 1.092 0.0100 0.985 0.0100 +43C CAP H7 SINGLE n 1.092 0.0100 0.970 0.0100 +43C CAP H8 SINGLE n 1.092 0.0100 0.970 0.0100 +43C CAM H9 SINGLE n 1.085 0.0150 0.938 0.0110 +43C CAG H10 SINGLE n 1.085 0.0150 0.941 0.0141 +43C CAE H11 SINGLE n 1.085 0.0150 0.943 0.0175 +43C CAD H12 SINGLE n 1.085 0.0150 0.944 0.0170 +43C CAF H13 SINGLE n 1.085 0.0150 0.943 0.0175 +43C CAH H14 SINGLE n 1.085 0.0150 0.941 0.0141 +43C CAK H15 SINGLE n 1.085 0.0150 0.956 0.0200 +43C CAI H16 SINGLE n 1.085 0.0150 0.943 0.0163 +43C CAJ H17 SINGLE n 1.085 0.0150 0.943 0.0163 +43C CAL H18 SINGLE n 1.085 0.0150 0.956 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -131,85 +182,86 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -43C CAT CAA H1 109.591 1.50 -43C CAT CAA H2 109.591 1.50 -43C CAT CAA H3 109.591 1.50 -43C H1 CAA H2 109.354 1.50 -43C H1 CAA H3 109.354 1.50 -43C H2 CAA H3 109.354 1.50 -43C CAN CAT NAR 107.974 1.50 -43C CAN CAT CAA 129.380 1.50 -43C NAR CAT CAA 122.645 3.00 -43C NAZ CAN CAT 105.739 1.50 -43C NAZ CAN H4 127.129 1.68 -43C CAT CAN H4 127.133 1.50 -43C NAS NAR CAT 108.694 1.50 -43C NAZ NAS NAR 106.899 1.50 -43C CAO NAZ CAN 128.775 1.50 -43C CAO NAZ NAS 120.532 1.65 -43C CAN NAZ NAS 110.693 1.50 -43C CAP CAO NAZ 111.594 1.81 -43C CAP CAO H5 109.385 1.50 -43C CAP CAO H6 109.385 1.50 -43C NAZ CAO H5 108.839 1.50 -43C NAZ CAO H6 108.839 1.50 -43C H5 CAO H6 108.098 1.50 -43C NBA CAP CAO 112.844 1.50 -43C NBA CAP H7 109.197 1.50 -43C NBA CAP H8 109.197 1.50 -43C CAO CAP H7 109.385 1.50 -43C CAO CAP H8 109.385 1.50 -43C H7 CAP H8 107.991 1.50 -43C CAM NBA CAP 124.795 3.00 -43C CAM NBA CAY 108.641 1.96 -43C CAP NBA CAY 121.545 3.00 -43C NAQ CAM NBA 113.245 1.50 -43C NAQ CAM H9 123.723 1.50 -43C NBA CAM H9 123.032 1.68 -43C CAM NAQ CAX 105.366 1.50 -43C NAQ CAX CAV 119.947 1.50 -43C NAQ CAX CAY 109.841 1.50 -43C CAV CAX CAY 130.211 1.50 -43C CAX CAV CAG 120.828 1.70 -43C CAX CAV CAH 120.828 1.70 -43C CAG CAV CAH 118.344 1.50 -43C CAV CAG CAE 120.590 1.50 -43C CAV CAG H10 119.628 1.50 -43C CAE CAG H10 119.782 1.50 -43C CAG CAE CAD 120.307 1.50 -43C CAG CAE H11 119.746 1.50 -43C CAD CAE H11 119.947 1.50 -43C CAE CAD CAF 119.863 1.50 -43C CAE CAD H12 120.069 1.50 -43C CAF CAD H12 120.069 1.50 -43C CAH CAF CAD 120.307 1.50 -43C CAH CAF H13 119.746 1.50 -43C CAD CAF H13 119.947 1.50 -43C CAV CAH CAF 120.590 1.50 -43C CAV CAH H14 119.628 1.50 -43C CAF CAH H14 119.782 1.50 -43C NBA CAY CAX 106.003 1.50 -43C NBA CAY CAW 122.828 2.46 -43C CAX CAY CAW 131.170 1.50 -43C CAL CAW CAY 120.788 1.50 -43C CAL CAW CAK 118.423 1.50 -43C CAY CAW CAK 120.788 1.50 -43C CAW CAK CAI 120.855 1.50 -43C CAW CAK H15 119.490 1.50 -43C CAI CAK H15 119.655 1.50 -43C CAU CAI CAK 119.895 1.50 -43C CAU CAI H16 120.407 1.50 -43C CAK CAI H16 119.698 1.50 -43C CAJ CAU CAC 119.961 1.50 -43C CAJ CAU CAI 120.078 1.50 -43C CAC CAU CAI 119.961 1.50 -43C CAU CAC NAB 177.968 1.50 -43C CAL CAJ CAU 119.895 1.50 -43C CAL CAJ H17 119.698 1.50 -43C CAU CAJ H17 120.407 1.50 -43C CAJ CAL CAW 120.855 1.50 -43C CAJ CAL H18 119.655 1.50 -43C CAW CAL H18 119.490 1.50 +43C CAT CAA H1 109.603 1.50 +43C CAT CAA H2 109.603 1.50 +43C CAT CAA H3 109.603 1.50 +43C H1 CAA H2 109.316 1.72 +43C H1 CAA H3 109.316 1.72 +43C H2 CAA H3 109.316 1.72 +43C CAN CAT NAR 107.957 1.50 +43C CAN CAT CAA 130.800 1.50 +43C NAR CAT CAA 121.244 3.00 +43C NAZ CAN CAT 105.779 1.50 +43C NAZ CAN H4 126.760 3.00 +43C CAT CAN H4 127.461 3.00 +43C NAS NAR CAT 108.701 1.50 +43C NAZ NAS NAR 106.913 1.50 +43C CAO NAZ CAN 128.815 3.00 +43C CAO NAZ NAS 120.535 1.59 +43C CAN NAZ NAS 110.650 1.50 +43C CAP CAO NAZ 111.770 1.50 +43C CAP CAO H5 109.277 1.50 +43C CAP CAO H6 109.277 1.50 +43C NAZ CAO H5 108.899 1.50 +43C NAZ CAO H6 108.899 1.50 +43C H5 CAO H6 107.989 1.50 +43C NBA CAP CAO 111.850 1.50 +43C NBA CAP H7 108.890 1.50 +43C NBA CAP H8 108.890 1.50 +43C CAO CAP H7 109.277 1.50 +43C CAO CAP H8 109.277 1.50 +43C H7 CAP H8 108.553 1.50 +43C CAM NBA CAP 126.774 3.00 +43C CAM NBA CAY 106.978 1.50 +43C CAP NBA CAY 126.248 3.00 +43C NAQ CAM NBA 112.121 1.50 +43C NAQ CAM H9 123.936 1.50 +43C NBA CAM H9 123.942 1.50 +43C CAM NAQ CAX 105.313 1.50 +43C NAQ CAX CAV 120.282 1.50 +43C NAQ CAX CAY 109.752 1.50 +43C CAV CAX CAY 129.966 1.50 +43C CAX CAV CAG 120.826 2.50 +43C CAX CAV CAH 120.826 2.50 +43C CAG CAV CAH 118.348 1.50 +43C CAV CAG CAE 120.586 1.50 +43C CAV CAG H10 119.638 1.50 +43C CAE CAG H10 119.776 1.50 +43C CAG CAE CAD 120.307 1.50 +43C CAG CAE H11 119.748 1.50 +43C CAD CAE H11 119.945 1.50 +43C CAE CAD CAF 119.866 1.50 +43C CAE CAD H12 120.067 1.50 +43C CAF CAD H12 120.067 1.50 +43C CAH CAF CAD 120.307 1.50 +43C CAH CAF H13 119.748 1.50 +43C CAD CAF H13 119.945 1.50 +43C CAV CAH CAF 120.586 1.50 +43C CAV CAH H14 119.638 1.50 +43C CAF CAH H14 119.776 1.50 +43C NBA CAY CAX 105.835 1.50 +43C NBA CAY CAW 122.688 1.50 +43C CAX CAY CAW 131.477 2.49 +43C CAL CAW CAY 120.786 1.63 +43C CAL CAW CAK 118.429 1.50 +43C CAY CAW CAK 120.786 1.63 +43C CAW CAK CAI 120.885 1.50 +43C CAW CAK H15 119.506 1.50 +43C CAI CAK H15 119.609 1.50 +43C CAU CAI CAK 119.863 1.50 +43C CAU CAI H16 120.360 1.50 +43C CAK CAI H16 119.776 1.50 +43C CAJ CAU CAC 119.962 1.50 +43C CAJ CAU CAI 120.076 1.50 +43C CAC CAU CAI 119.962 1.50 +43C CAU CAC NAB 180.000 3.00 +43C CAL CAJ CAU 119.863 1.50 +43C CAL CAJ H17 119.776 1.50 +43C CAU CAJ H17 120.360 1.50 +43C CAJ CAL CAW 120.885 1.50 +43C CAJ CAL H18 119.609 1.50 +43C CAW CAL H18 119.506 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -220,100 +272,130 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -43C sp2_sp3_13 CAN CAT CAA H1 150.000 10.0 6 -43C const_48 CAV CAX NAQ CAM 180.000 10.0 2 -43C sp2_sp2_2 CAG CAV CAX NAQ 0.000 5.0 2 -43C const_49 NAQ CAX CAY NBA 0.000 10.0 2 -43C const_sp2_sp2_2 CAE CAG CAV CAX 180.000 5.0 2 -43C const_69 CAF CAH CAV CAX 180.000 10.0 2 -43C const_sp2_sp2_5 CAD CAE CAG CAV 0.000 5.0 2 -43C const_sp2_sp2_9 CAF CAD CAE CAG 0.000 5.0 2 -43C const_13 CAE CAD CAF CAH 0.000 10.0 2 -43C const_17 CAD CAF CAH CAV 0.000 10.0 2 -43C sp2_sp2_5 CAL CAW CAY NBA 180.000 5.0 2 -43C const_72 CAI CAK CAW CAL 0.000 10.0 2 -43C const_22 CAJ CAL CAW CAY 180.000 10.0 2 -43C const_54 NAZ CAN CAT CAA 180.000 10.0 2 -43C const_77 CAA CAT NAR NAS 180.000 10.0 2 -43C const_37 CAU CAI CAK CAW 0.000 10.0 2 -43C const_34 CAK CAI CAU CAC 180.000 10.0 2 -43C other_tor_1 NAB CAC CAU CAJ 90.000 10.0 1 -43C const_30 CAL CAJ CAU CAC 180.000 10.0 2 -43C const_25 CAU CAJ CAL CAW 0.000 10.0 2 -43C const_58 CAT CAN NAZ CAO 180.000 10.0 2 -43C const_63 CAT NAR NAS NAZ 0.000 10.0 2 -43C const_62 NAR NAS NAZ CAO 180.000 10.0 2 -43C sp2_sp3_8 CAN NAZ CAO CAP -90.000 10.0 6 -43C sp3_sp3_1 NAZ CAO CAP NBA 180.000 10.0 3 -43C sp2_sp3_2 CAM NBA CAP CAO -90.000 10.0 6 -43C const_65 CAX CAY NBA CAP 180.000 10.0 2 -43C const_42 NAQ CAM NBA CAP 180.000 10.0 2 -43C const_45 NBA CAM NAQ CAX 0.000 10.0 2 +43C sp2_sp3_1 CAN CAT CAA H1 150.000 20.0 6 +43C const_0 CAV CAX NAQ CAM 180.000 0.0 1 +43C sp2_sp2_1 CAG CAV CAX NAQ 0.000 5.0 2 +43C const_1 NAQ CAX CAY NBA 0.000 0.0 1 +43C const_2 CAE CAG CAV CAX 180.000 0.0 1 +43C const_3 CAF CAH CAV CAX 180.000 0.0 1 +43C const_4 CAD CAE CAG CAV 0.000 0.0 1 +43C const_5 CAF CAD CAE CAG 0.000 0.0 1 +43C const_6 CAE CAD CAF CAH 0.000 0.0 1 +43C const_7 CAD CAF CAH CAV 0.000 0.0 1 +43C sp2_sp2_2 CAL CAW CAY NBA 180.000 5.0 2 +43C const_8 CAI CAK CAW CAL 0.000 0.0 1 +43C const_9 CAJ CAL CAW CAY 180.000 0.0 1 +43C const_10 NAZ CAN CAT CAA 180.000 0.0 1 +43C const_11 CAA CAT NAR NAS 180.000 0.0 1 +43C const_12 CAU CAI CAK CAW 0.000 0.0 1 +43C const_13 CAK CAI CAU CAC 180.000 0.0 1 +43C const_14 CAL CAJ CAU CAC 180.000 0.0 1 +43C const_15 CAU CAJ CAL CAW 0.000 0.0 1 +43C const_16 CAT CAN NAZ CAO 180.000 0.0 1 +43C const_17 CAT NAR NAS NAZ 0.000 0.0 1 +43C const_18 NAR NAS NAZ CAO 180.000 0.0 1 +43C sp2_sp3_2 CAN NAZ CAO CAP -90.000 20.0 6 +43C sp3_sp3_1 NAZ CAO CAP NBA 180.000 10.0 3 +43C sp2_sp3_3 CAM NBA CAP CAO -90.000 20.0 6 +43C const_19 CAX CAY NBA CAP 180.000 0.0 1 +43C const_20 NAQ CAM NBA CAP 180.000 0.0 1 +43C const_21 NBA CAM NAQ CAX 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -43C plan-1 CAM 0.020 -43C plan-1 CAP 0.020 -43C plan-1 CAV 0.020 -43C plan-1 CAW 0.020 -43C plan-1 CAX 0.020 -43C plan-1 CAY 0.020 -43C plan-1 H9 0.020 -43C plan-1 NAQ 0.020 -43C plan-1 NBA 0.020 -43C plan-2 CAD 0.020 -43C plan-2 CAE 0.020 -43C plan-2 CAF 0.020 -43C plan-2 CAG 0.020 -43C plan-2 CAH 0.020 -43C plan-2 CAV 0.020 -43C plan-2 CAX 0.020 -43C plan-2 H10 0.020 -43C plan-2 H11 0.020 -43C plan-2 H12 0.020 -43C plan-2 H13 0.020 -43C plan-2 H14 0.020 -43C plan-3 CAC 0.020 -43C plan-3 CAI 0.020 -43C plan-3 CAJ 0.020 -43C plan-3 CAK 0.020 -43C plan-3 CAL 0.020 -43C plan-3 CAU 0.020 -43C plan-3 CAW 0.020 -43C plan-3 CAY 0.020 -43C plan-3 H15 0.020 -43C plan-3 H16 0.020 -43C plan-3 H17 0.020 -43C plan-3 H18 0.020 -43C plan-4 CAA 0.020 -43C plan-4 CAN 0.020 -43C plan-4 CAO 0.020 -43C plan-4 CAT 0.020 -43C plan-4 H4 0.020 -43C plan-4 NAR 0.020 -43C plan-4 NAS 0.020 -43C plan-4 NAZ 0.020 +43C plan-1 CAM 0.020 +43C plan-1 CAP 0.020 +43C plan-1 CAV 0.020 +43C plan-1 CAW 0.020 +43C plan-1 CAX 0.020 +43C plan-1 CAY 0.020 +43C plan-1 H9 0.020 +43C plan-1 NAQ 0.020 +43C plan-1 NBA 0.020 +43C plan-2 CAD 0.020 +43C plan-2 CAE 0.020 +43C plan-2 CAF 0.020 +43C plan-2 CAG 0.020 +43C plan-2 CAH 0.020 +43C plan-2 CAV 0.020 +43C plan-2 CAX 0.020 +43C plan-2 H10 0.020 +43C plan-2 H11 0.020 +43C plan-2 H12 0.020 +43C plan-2 H13 0.020 +43C plan-2 H14 0.020 +43C plan-3 CAC 0.020 +43C plan-3 CAI 0.020 +43C plan-3 CAJ 0.020 +43C plan-3 CAK 0.020 +43C plan-3 CAL 0.020 +43C plan-3 CAU 0.020 +43C plan-3 CAW 0.020 +43C plan-3 CAY 0.020 +43C plan-3 H15 0.020 +43C plan-3 H16 0.020 +43C plan-3 H17 0.020 +43C plan-3 H18 0.020 +43C plan-4 CAA 0.020 +43C plan-4 CAN 0.020 +43C plan-4 CAO 0.020 +43C plan-4 CAT 0.020 +43C plan-4 H4 0.020 +43C plan-4 NAR 0.020 +43C plan-4 NAS 0.020 +43C plan-4 NAZ 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +43C ring-1 NBA YES +43C ring-1 CAM YES +43C ring-1 NAQ YES +43C ring-1 CAX YES +43C ring-1 CAY YES +43C ring-2 CAV YES +43C ring-2 CAG YES +43C ring-2 CAE YES +43C ring-2 CAD YES +43C ring-2 CAF YES +43C ring-2 CAH YES +43C ring-3 CAW YES +43C ring-3 CAK YES +43C ring-3 CAI YES +43C ring-3 CAU YES +43C ring-3 CAJ YES +43C ring-3 CAL YES +43C ring-4 CAT YES +43C ring-4 CAN YES +43C ring-4 NAR YES +43C ring-4 NAS YES +43C ring-4 NAZ YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -43C SMILES ACDLabs 12.01 N#Cc1ccc(cc1)c3n(cnc3c2ccccc2)CCn4nnc(c4)C -43C InChI InChI 1.03 InChI=1S/C21H18N6/c1-16-14-27(25-24-16)12-11-26-15-23-20(18-5-3-2-4-6-18)21(26)19-9-7-17(13-22)8-10-19/h2-10,14-15H,11-12H2,1H3 -43C InChIKey InChI 1.03 OAPIWVHFYSEARE-UHFFFAOYSA-N -43C SMILES_CANONICAL CACTVS 3.385 Cc1cn(CCn2cnc(c3ccccc3)c2c4ccc(cc4)C#N)nn1 -43C SMILES CACTVS 3.385 Cc1cn(CCn2cnc(c3ccccc3)c2c4ccc(cc4)C#N)nn1 -43C SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 Cc1cn(nn1)CCn2cnc(c2c3ccc(cc3)C#N)c4ccccc4 -43C SMILES "OpenEye OEToolkits" 1.9.2 Cc1cn(nn1)CCn2cnc(c2c3ccc(cc3)C#N)c4ccccc4 +43C SMILES ACDLabs 12.01 "N#Cc1ccc(cc1)c3n(cnc3c2ccccc2)CCn4nnc(c4)C" +43C InChI InChI 1.03 "InChI=1S/C21H18N6/c1-16-14-27(25-24-16)12-11-26-15-23-20(18-5-3-2-4-6-18)21(26)19-9-7-17(13-22)8-10-19/h2-10,14-15H,11-12H2,1H3" +43C InChIKey InChI 1.03 OAPIWVHFYSEARE-UHFFFAOYSA-N +43C SMILES_CANONICAL CACTVS 3.385 "Cc1cn(CCn2cnc(c3ccccc3)c2c4ccc(cc4)C#N)nn1" +43C SMILES CACTVS 3.385 "Cc1cn(CCn2cnc(c3ccccc3)c2c4ccc(cc4)C#N)nn1" +43C SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cn(nn1)CCn2cnc(c2c3ccc(cc3)C#N)c4ccccc4" +43C SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cn(nn1)CCn2cnc(c2c3ccc(cc3)C#N)c4ccccc4" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -43C acedrg 243 "dictionary generator" -43C acedrg_database 11 "data source" -43C rdkit 2017.03.2 "Chemoinformatics tool" -43C refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +43C acedrg 326 "dictionary generator" +43C acedrg_database 12 "data source" +43C rdkit 2023.03.3 "Chemoinformatics tool" +43C servalcat 0.4.120 'optimization tool' diff --git a/4/43D.cif b/4/43D.cif index aeaaf155d..513799375 100644 --- a/4/43D.cif +++ b/4/43D.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,122 +7,174 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -43D 43D 4-{4-(1-methyl-1H-pyrazol-4-yl)-1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-imidazol-5-yl}benzonitrile NON-POLYMER 45 27 . -# +43D 43D "4-{4-(1-methyl-1H-pyrazol-4-yl)-1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-imidazol-5-yl}benzonitrile" NON-POLYMER 45 27 . + data_comp_43D -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -43D CAA C CH3 0 71.982 37.315 4.360 -43D CAS C CR5 0 71.899 38.565 3.547 -43D CAK C CR15 0 72.687 38.980 2.514 -43D NAQ N NRD5 0 70.945 39.509 3.754 -43D NAR N NRD5 0 71.117 40.491 2.892 -43D NAZ N NR5 0 72.180 40.169 2.131 -43D CAM C CH2 0 72.641 41.066 1.068 -43D CAN C CH2 0 72.331 40.524 -0.312 -43D NBA N NT 0 70.901 40.589 -0.629 -43D CAJ C CR15 0 70.268 41.673 -1.159 -43D NAO N NRD5 0 68.983 41.466 -1.336 -43D CAW C CR5 0 68.746 40.164 -0.899 -43D CAV C CR5 0 67.401 39.613 -0.942 -43D CAL C CR15 0 67.037 38.287 -0.970 -43D CAI C CR15 0 66.208 40.324 -0.947 -43D NAP N NRD5 0 65.178 39.492 -0.980 -43D NAY N NR5 0 65.698 38.251 -0.993 -43D CAB C CH3 0 64.834 37.081 -1.027 -43D CAX C CR5 0 69.924 39.602 -0.446 -43D CAU C CR6 0 70.176 38.256 0.108 -43D CAG C CR16 0 69.521 37.828 1.264 -43D CAE C CR16 0 69.742 36.561 1.781 -43D CAT C CR6 0 70.619 35.695 1.140 -43D CAD C CSP 0 70.852 34.377 1.675 -43D NAC N NSP 0 71.054 33.344 2.137 -43D CAF C CR16 0 71.271 36.100 -0.018 -43D CAH C CR16 0 71.042 37.367 -0.532 -43D H1 H H 0 71.326 37.346 5.074 -43D H2 H H 0 72.870 37.235 4.743 -43D H3 H H 0 71.806 36.547 3.795 -43D H4 H H 0 73.432 38.530 2.145 -43D H5 H H 0 73.609 41.192 1.158 -43D H6 H H 0 72.210 41.940 1.178 -43D H7 H H 0 72.637 39.608 -0.371 -43D H8 H H 0 72.821 41.040 -0.971 -43D H9 H H 0 70.710 42.470 -1.372 -43D H10 H H 0 67.619 37.549 -0.971 -43D H11 H H 0 66.118 41.259 -0.932 -43D H12 H H 0 63.932 37.332 -0.774 -43D H13 H H 0 65.170 36.417 -0.405 -43D H14 H H 0 64.828 36.711 -1.922 -43D H15 H H 0 68.912 38.428 1.714 -43D H16 H H 0 69.298 36.294 2.567 -43D H17 H H 0 71.866 35.519 -0.459 -43D H18 H H 0 71.500 37.646 -1.335 +43D CAA C1 C CH3 0 71.810 37.431 4.519 +43D CAS C2 C CR5 0 71.762 38.631 3.630 +43D CAK C3 C CR15 0 72.670 39.104 2.699 +43D NAQ N1 N N20 0 70.704 39.481 3.646 +43D NAR N2 N N20 0 70.913 40.447 2.774 +43D NAZ N3 N NH0 0 72.109 40.217 2.193 +43D CAM C4 C CH2 0 72.631 41.131 1.177 +43D CAN C5 C CH2 0 72.370 40.639 -0.232 +43D NBA N4 N NH0 0 70.934 40.566 -0.541 +43D CAJ C6 C CR15 0 70.284 41.666 -1.006 +43D NAO N5 N N20 0 69.017 41.426 -1.212 +43D CAW C7 C CR5 0 68.789 40.106 -0.877 +43D CAV C8 C CR5 0 67.432 39.565 -1.050 +43D CAL C9 C CR15 0 66.966 38.261 -1.044 +43D CAI C10 C CR15 0 66.284 40.339 -1.229 +43D NAP N6 N N20 0 65.203 39.569 -1.343 +43D NAY N7 N NH0 0 65.641 38.303 -1.232 +43D CAB C11 C CH3 0 64.714 37.185 -1.310 +43D CAX C12 C CR5 0 69.989 39.524 -0.515 +43D CAU C13 C CR6 0 70.236 38.159 0.016 +43D CAG C14 C CR16 0 69.464 37.666 1.067 +43D CAE C15 C CR16 0 69.694 36.413 1.603 +43D CAT C16 C CR6 0 70.754 35.649 1.139 +43D CAD C17 C CSP 0 71.008 34.348 1.703 +43D NAC N8 N NSP 0 71.210 33.316 2.151 +43D CAF C18 C CR16 0 71.567 36.140 0.131 +43D CAH C19 C CR16 0 71.328 37.396 -0.396 +43D H1 H1 H H 0 71.327 37.614 5.339 +43D H2 H2 H H 0 72.732 37.219 4.731 +43D H3 H3 H H 0 71.403 36.676 4.069 +43D H4 H4 H H 0 73.502 38.730 2.463 +43D H5 H5 H H 0 72.213 42.015 1.295 +43D H6 H6 H H 0 73.602 41.234 1.310 +43D H7 H7 H H 0 72.795 41.244 -0.861 +43D H8 H8 H H 0 72.768 39.763 -0.341 +43D H9 H9 H H 0 70.690 42.499 -1.152 +43D H10 H10 H H 0 67.459 37.463 -0.956 +43D H11 H11 H H 0 66.266 41.274 -1.270 +43D H12 H12 H H 0 63.836 37.469 -1.028 +43D H13 H13 H H 0 65.018 36.472 -0.735 +43D H14 H14 H H 0 64.669 36.864 -2.219 +43D H15 H15 H H 0 68.724 38.181 1.384 +43D H16 H16 H H 0 69.136 36.087 2.289 +43D H17 H17 H H 0 72.290 35.628 -0.192 +43D H18 H18 H H 0 71.883 37.718 -1.103 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +43D CAA C(C[5a]C[5a]N[5a])(H)3 +43D CAS C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CH3){1|C<4>} +43D CAK C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H) +43D NAQ N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>} +43D NAR N[5a](N[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>} +43D NAZ N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<4>} +43D CAM C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2 +43D CAN C(N[5a]C[5a]2)(CN[5a]HH)(H)2 +43D NBA N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CCHH){3|C<3>} +43D CAJ C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|C<3>} +43D NAO N[5a](C[5a]C[5a]2)(C[5a]N[5a]H){1|C<4>,3|C<3>} +43D CAW C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a]){1|C<4>,1|N<2>,1|N<3>,2|C<3>,3|H<1>} +43D CAV C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)2{1|C<4>,1|N<3>,2|C<3>} +43D CAL C[5a](C[5a]C[5a]2)(N[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|N<2>} +43D CAI C[5a](C[5a]C[5a]2)(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +43D NAP N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>} +43D NAY N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CH3){1|C<3>,1|H<1>} +43D CAB C(N[5a]C[5a]N[5a])(H)3 +43D CAX C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C){3|H<1>,4|C<3>} +43D CAU C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|C<4>,1|N<2>,2|H<1>,3|C<3>} +43D CAG C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +43D CAE C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +43D CAT C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +43D CAD C(C[6a]C[6a]2)(N) +43D NAC N(CC[6a]) +43D CAF C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +43D CAH C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +43D H1 H(CC[5a]HH) +43D H2 H(CC[5a]HH) +43D H3 H(CC[5a]HH) +43D H4 H(C[5a]C[5a]N[5a]) +43D H5 H(CN[5a]CH) +43D H6 H(CN[5a]CH) +43D H7 H(CN[5a]CH) +43D H8 H(CN[5a]CH) +43D H9 H(C[5a]N[5a]2) +43D H10 H(C[5a]C[5a]N[5a]) +43D H11 H(C[5a]C[5a]N[5a]) +43D H12 H(CN[5a]HH) +43D H13 H(CN[5a]HH) +43D H14 H(CN[5a]HH) +43D H15 H(C[6a]C[6a]2) +43D H16 H(C[6a]C[6a]2) +43D H17 H(C[6a]C[6a]2) +43D H18 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -43D CAJ NAO DOUBLE y 1.313 0.0118 1.313 0.0118 -43D NAO CAW SINGLE y 1.389 0.0142 1.389 0.0142 -43D NBA CAJ SINGLE y 1.368 0.0147 1.368 0.0147 -43D NAY CAB SINGLE n 1.455 0.0100 1.455 0.0100 -43D CAL NAY SINGLE y 1.340 0.0100 1.340 0.0100 -43D NAP NAY SINGLE y 1.344 0.0100 1.344 0.0100 -43D CAV CAL DOUBLE y 1.380 0.0177 1.380 0.0177 -43D CAI NAP DOUBLE y 1.323 0.0100 1.323 0.0100 -43D CAV CAI SINGLE y 1.391 0.0200 1.391 0.0200 -43D CAW CAV SINGLE n 1.449 0.0166 1.449 0.0166 -43D CAW CAX DOUBLE y 1.379 0.0100 1.379 0.0100 -43D CAN NBA SINGLE n 1.465 0.0105 1.465 0.0105 -43D NBA CAX SINGLE y 1.398 0.0164 1.398 0.0164 -43D CAF CAH DOUBLE y 1.383 0.0100 1.383 0.0100 -43D CAU CAH SINGLE y 1.392 0.0100 1.392 0.0100 -43D CAM CAN SINGLE n 1.514 0.0100 1.514 0.0100 -43D CAX CAU SINGLE n 1.476 0.0100 1.476 0.0100 -43D CAT CAF SINGLE y 1.386 0.0109 1.386 0.0109 -43D CAU CAG DOUBLE y 1.392 0.0100 1.392 0.0100 -43D NAZ CAM SINGLE n 1.465 0.0100 1.465 0.0100 -43D CAT CAD SINGLE n 1.441 0.0112 1.441 0.0112 -43D CAE CAT DOUBLE y 1.386 0.0109 1.386 0.0109 -43D CAG CAE SINGLE y 1.383 0.0100 1.383 0.0100 -43D CAD NAC TRIPLE n 1.149 0.0200 1.149 0.0200 -43D CAK NAZ SINGLE y 1.349 0.0100 1.349 0.0100 -43D NAR NAZ SINGLE y 1.346 0.0100 1.346 0.0100 -43D CAS CAK DOUBLE y 1.365 0.0100 1.365 0.0100 -43D NAQ NAR DOUBLE y 1.317 0.0100 1.317 0.0100 -43D CAS NAQ SINGLE y 1.357 0.0100 1.357 0.0100 -43D CAA CAS SINGLE n 1.493 0.0100 1.493 0.0100 -43D CAA H1 SINGLE n 1.089 0.0100 0.970 0.0153 -43D CAA H2 SINGLE n 1.089 0.0100 0.970 0.0153 -43D CAA H3 SINGLE n 1.089 0.0100 0.970 0.0153 -43D CAK H4 SINGLE n 1.082 0.0130 0.945 0.0191 -43D CAM H5 SINGLE n 1.089 0.0100 0.980 0.0100 -43D CAM H6 SINGLE n 1.089 0.0100 0.980 0.0100 -43D CAN H7 SINGLE n 1.089 0.0100 0.970 0.0156 -43D CAN H8 SINGLE n 1.089 0.0100 0.970 0.0156 -43D CAJ H9 SINGLE n 1.082 0.0130 0.936 0.0108 -43D CAL H10 SINGLE n 1.082 0.0130 0.942 0.0200 -43D CAI H11 SINGLE n 1.082 0.0130 0.939 0.0167 -43D CAB H12 SINGLE n 1.089 0.0100 0.969 0.0184 -43D CAB H13 SINGLE n 1.089 0.0100 0.969 0.0184 -43D CAB H14 SINGLE n 1.089 0.0100 0.969 0.0184 -43D CAG H15 SINGLE n 1.082 0.0130 0.966 0.0200 -43D CAE H16 SINGLE n 1.082 0.0130 0.941 0.0168 -43D CAF H17 SINGLE n 1.082 0.0130 0.941 0.0168 -43D CAH H18 SINGLE n 1.082 0.0130 0.966 0.0200 +43D CAJ NAO DOUBLE y 1.310 0.0112 1.310 0.0112 +43D NAO CAW SINGLE y 1.378 0.0136 1.378 0.0136 +43D NBA CAJ SINGLE y 1.360 0.0100 1.360 0.0100 +43D NAY CAB SINGLE n 1.454 0.0100 1.454 0.0100 +43D CAL NAY SINGLE y 1.339 0.0100 1.339 0.0100 +43D NAP NAY SINGLE y 1.344 0.0100 1.344 0.0100 +43D CAV CAL DOUBLE y 1.384 0.0200 1.384 0.0200 +43D CAI NAP DOUBLE y 1.332 0.0100 1.332 0.0100 +43D CAV CAI SINGLE y 1.394 0.0100 1.394 0.0100 +43D CAW CAV SINGLE n 1.466 0.0100 1.466 0.0100 +43D CAW CAX DOUBLE y 1.374 0.0100 1.374 0.0100 +43D CAN NBA SINGLE n 1.466 0.0100 1.466 0.0100 +43D NBA CAX SINGLE y 1.388 0.0160 1.388 0.0160 +43D CAF CAH DOUBLE y 1.382 0.0100 1.382 0.0100 +43D CAU CAH SINGLE y 1.392 0.0100 1.392 0.0100 +43D CAM CAN SINGLE n 1.514 0.0100 1.514 0.0100 +43D CAX CAU SINGLE n 1.478 0.0100 1.478 0.0100 +43D CAT CAF SINGLE y 1.388 0.0115 1.388 0.0115 +43D CAU CAG DOUBLE y 1.392 0.0100 1.392 0.0100 +43D NAZ CAM SINGLE n 1.462 0.0100 1.462 0.0100 +43D CAT CAD SINGLE n 1.440 0.0107 1.440 0.0107 +43D CAE CAT DOUBLE y 1.388 0.0115 1.388 0.0115 +43D CAG CAE SINGLE y 1.382 0.0100 1.382 0.0100 +43D CAD NAC TRIPLE n 1.143 0.0104 1.143 0.0104 +43D CAK NAZ SINGLE y 1.346 0.0100 1.346 0.0100 +43D NAR NAZ SINGLE y 1.349 0.0108 1.349 0.0108 +43D CAS CAK DOUBLE y 1.388 0.0200 1.388 0.0200 +43D NAQ NAR DOUBLE y 1.317 0.0100 1.317 0.0100 +43D CAS NAQ SINGLE y 1.357 0.0100 1.357 0.0100 +43D CAA CAS SINGLE n 1.494 0.0139 1.494 0.0139 +43D CAA H1 SINGLE n 1.092 0.0100 0.969 0.0140 +43D CAA H2 SINGLE n 1.092 0.0100 0.969 0.0140 +43D CAA H3 SINGLE n 1.092 0.0100 0.969 0.0140 +43D CAK H4 SINGLE n 1.085 0.0150 0.942 0.0200 +43D CAM H5 SINGLE n 1.092 0.0100 0.985 0.0100 +43D CAM H6 SINGLE n 1.092 0.0100 0.985 0.0100 +43D CAN H7 SINGLE n 1.092 0.0100 0.970 0.0100 +43D CAN H8 SINGLE n 1.092 0.0100 0.970 0.0100 +43D CAJ H9 SINGLE n 1.085 0.0150 0.938 0.0110 +43D CAL H10 SINGLE n 1.085 0.0150 0.943 0.0131 +43D CAI H11 SINGLE n 1.085 0.0150 0.936 0.0200 +43D CAB H12 SINGLE n 1.092 0.0100 0.965 0.0145 +43D CAB H13 SINGLE n 1.092 0.0100 0.965 0.0145 +43D CAB H14 SINGLE n 1.092 0.0100 0.965 0.0145 +43D CAG H15 SINGLE n 1.085 0.0150 0.956 0.0200 +43D CAE H16 SINGLE n 1.085 0.0150 0.943 0.0163 +43D CAF H17 SINGLE n 1.085 0.0150 0.943 0.0163 +43D CAH H18 SINGLE n 1.085 0.0150 0.956 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -131,86 +182,87 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -43D CAS CAA H1 109.591 1.50 -43D CAS CAA H2 109.591 1.50 -43D CAS CAA H3 109.591 1.50 -43D H1 CAA H2 109.354 1.50 -43D H1 CAA H3 109.354 1.50 -43D H2 CAA H3 109.354 1.50 -43D CAK CAS NAQ 107.974 1.50 -43D CAK CAS CAA 129.380 1.50 -43D NAQ CAS CAA 122.645 3.00 -43D NAZ CAK CAS 105.739 1.50 -43D NAZ CAK H4 127.129 1.68 -43D CAS CAK H4 127.133 1.50 -43D NAR NAQ CAS 108.694 1.50 -43D NAZ NAR NAQ 106.899 1.50 -43D CAM NAZ CAK 128.775 1.50 -43D CAM NAZ NAR 120.532 1.65 -43D CAK NAZ NAR 110.693 1.50 -43D CAN CAM NAZ 111.594 1.81 -43D CAN CAM H5 109.385 1.50 -43D CAN CAM H6 109.385 1.50 -43D NAZ CAM H5 108.839 1.50 -43D NAZ CAM H6 108.839 1.50 -43D H5 CAM H6 108.098 1.50 -43D NBA CAN CAM 112.844 1.50 -43D NBA CAN H7 109.197 1.50 -43D NBA CAN H8 109.197 1.50 -43D CAM CAN H7 109.385 1.50 -43D CAM CAN H8 109.385 1.50 -43D H7 CAN H8 107.991 1.50 -43D CAJ NBA CAN 124.795 3.00 -43D CAJ NBA CAX 108.641 1.96 -43D CAN NBA CAX 121.545 3.00 -43D NAO CAJ NBA 113.014 1.50 -43D NAO CAJ H9 124.184 1.50 -43D NBA CAJ H9 122.802 1.68 -43D CAJ NAO CAW 105.294 1.50 -43D NAO CAW CAV 121.853 2.44 -43D NAO CAW CAX 109.479 1.50 -43D CAV CAW CAX 128.668 3.00 -43D CAL CAV CAI 106.492 1.50 -43D CAL CAV CAW 125.502 2.48 -43D CAI CAV CAW 128.007 3.00 -43D NAY CAL CAV 107.587 1.50 -43D NAY CAL H10 126.421 2.21 -43D CAV CAL H10 125.992 1.50 -43D NAP CAI CAV 109.837 1.50 -43D NAP CAI H11 123.596 2.33 -43D CAV CAI H11 126.567 3.00 -43D NAY NAP CAI 105.048 1.50 -43D CAB NAY CAL 128.220 1.50 -43D CAB NAY NAP 120.744 1.50 -43D CAL NAY NAP 111.036 1.50 -43D NAY CAB H12 109.261 2.53 -43D NAY CAB H13 109.261 2.53 -43D NAY CAB H14 109.261 2.53 -43D H12 CAB H13 109.466 1.50 -43D H12 CAB H14 109.466 1.50 -43D H13 CAB H14 109.466 1.50 -43D CAW CAX NBA 106.376 1.50 -43D CAW CAX CAU 130.423 2.80 -43D NBA CAX CAU 123.201 2.46 -43D CAH CAU CAX 120.788 1.50 -43D CAH CAU CAG 118.423 1.50 -43D CAX CAU CAG 120.788 1.50 -43D CAU CAG CAE 120.855 1.50 -43D CAU CAG H15 119.490 1.50 -43D CAE CAG H15 119.655 1.50 -43D CAT CAE CAG 119.895 1.50 -43D CAT CAE H16 120.407 1.50 -43D CAG CAE H16 119.698 1.50 -43D CAF CAT CAD 119.961 1.50 -43D CAF CAT CAE 120.078 1.50 -43D CAD CAT CAE 119.961 1.50 -43D CAT CAD NAC 177.968 1.50 -43D CAH CAF CAT 119.895 1.50 -43D CAH CAF H17 119.698 1.50 -43D CAT CAF H17 120.407 1.50 -43D CAF CAH CAU 120.855 1.50 -43D CAF CAH H18 119.655 1.50 -43D CAU CAH H18 119.490 1.50 +43D CAS CAA H1 109.603 1.50 +43D CAS CAA H2 109.603 1.50 +43D CAS CAA H3 109.603 1.50 +43D H1 CAA H2 109.316 1.72 +43D H1 CAA H3 109.316 1.72 +43D H2 CAA H3 109.316 1.72 +43D CAK CAS NAQ 107.957 1.50 +43D CAK CAS CAA 130.800 1.50 +43D NAQ CAS CAA 121.244 3.00 +43D NAZ CAK CAS 105.779 1.50 +43D NAZ CAK H4 126.760 3.00 +43D CAS CAK H4 127.461 3.00 +43D NAR NAQ CAS 108.701 1.50 +43D NAZ NAR NAQ 106.913 1.50 +43D CAM NAZ CAK 128.815 3.00 +43D CAM NAZ NAR 120.535 1.59 +43D CAK NAZ NAR 110.650 1.50 +43D CAN CAM NAZ 111.770 1.50 +43D CAN CAM H5 109.277 1.50 +43D CAN CAM H6 109.277 1.50 +43D NAZ CAM H5 108.899 1.50 +43D NAZ CAM H6 108.899 1.50 +43D H5 CAM H6 107.989 1.50 +43D NBA CAN CAM 111.850 1.50 +43D NBA CAN H7 108.890 1.50 +43D NBA CAN H8 108.890 1.50 +43D CAM CAN H7 109.277 1.50 +43D CAM CAN H8 109.277 1.50 +43D H7 CAN H8 108.553 1.50 +43D CAJ NBA CAN 126.689 3.00 +43D CAJ NBA CAX 107.147 1.50 +43D CAN NBA CAX 126.163 3.00 +43D NAO CAJ NBA 110.835 3.00 +43D NAO CAJ H9 124.338 1.50 +43D NBA CAJ H9 124.827 1.50 +43D CAJ NAO CAW 105.855 1.50 +43D NAO CAW CAV 121.145 1.56 +43D NAO CAW CAX 109.042 1.50 +43D CAV CAW CAX 129.813 3.00 +43D CAL CAV CAI 105.699 1.50 +43D CAL CAV CAW 127.173 3.00 +43D CAI CAV CAW 127.128 3.00 +43D NAY CAL CAV 107.821 1.50 +43D NAY CAL H10 124.627 3.00 +43D CAV CAL H10 127.552 3.00 +43D NAP CAI CAV 110.169 3.00 +43D NAP CAI H11 124.126 1.50 +43D CAV CAI H11 125.705 3.00 +43D NAY NAP CAI 105.179 1.50 +43D CAB NAY CAL 128.039 1.50 +43D CAB NAY NAP 120.829 1.50 +43D CAL NAY NAP 111.132 1.50 +43D NAY CAB H12 109.677 1.73 +43D NAY CAB H13 109.677 1.73 +43D NAY CAB H14 109.677 1.73 +43D H12 CAB H13 109.386 2.49 +43D H12 CAB H14 109.386 2.49 +43D H13 CAB H14 109.386 2.49 +43D CAW CAX NBA 107.120 1.79 +43D CAW CAX CAU 129.381 3.00 +43D NBA CAX CAU 123.499 2.77 +43D CAH CAU CAX 120.786 1.72 +43D CAH CAU CAG 118.429 1.50 +43D CAX CAU CAG 120.786 1.72 +43D CAU CAG CAE 120.885 1.50 +43D CAU CAG H15 119.506 1.50 +43D CAE CAG H15 119.609 1.50 +43D CAT CAE CAG 119.863 1.50 +43D CAT CAE H16 120.360 1.50 +43D CAG CAE H16 119.776 1.50 +43D CAF CAT CAD 119.962 1.50 +43D CAF CAT CAE 120.076 1.50 +43D CAD CAT CAE 119.962 1.50 +43D CAT CAD NAC 180.000 3.00 +43D CAH CAF CAT 119.863 1.50 +43D CAH CAF H17 119.776 1.50 +43D CAT CAF H17 120.360 1.50 +43D CAF CAH CAU 120.885 1.50 +43D CAF CAH H18 119.609 1.50 +43D CAU CAH H18 119.506 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -221,97 +273,126 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -43D sp2_sp3_19 CAK CAS CAA H1 150.000 10.0 6 -43D const_40 CAV CAW NAO CAJ 180.000 10.0 2 -43D sp2_sp2_2 CAL CAV CAW NAO 0.000 5.0 2 -43D const_41 NAO CAW CAX NBA 0.000 10.0 2 -43D const_21 NAY CAL CAV CAI 0.000 10.0 2 -43D const_56 NAP CAI CAV CAL 0.000 10.0 2 -43D const_26 CAV CAL NAY CAB 180.000 10.0 2 -43D const_31 CAV CAI NAP NAY 0.000 10.0 2 -43D const_30 CAI NAP NAY CAB 180.000 10.0 2 -43D sp2_sp3_1 CAL NAY CAB H12 150.000 10.0 6 -43D sp2_sp2_5 CAH CAU CAX CAW 180.000 5.0 2 -43D const_64 CAE CAG CAU CAH 0.000 10.0 2 -43D const_sp2_sp2_2 CAF CAH CAU CAX 180.000 5.0 2 -43D const_46 NAZ CAK CAS CAA 180.000 10.0 2 -43D const_69 CAA CAS NAQ NAR 180.000 10.0 2 -43D const_17 CAT CAE CAG CAU 0.000 10.0 2 -43D const_14 CAG CAE CAT CAD 180.000 10.0 2 -43D other_tor_1 NAC CAD CAT CAF 90.000 10.0 1 -43D const_10 CAH CAF CAT CAD 180.000 10.0 2 -43D const_sp2_sp2_5 CAT CAF CAH CAU 0.000 5.0 2 -43D const_50 CAS CAK NAZ CAM 180.000 10.0 2 -43D const_55 CAS NAQ NAR NAZ 0.000 10.0 2 -43D const_54 NAQ NAR NAZ CAM 180.000 10.0 2 -43D sp2_sp3_14 CAK NAZ CAM CAN -90.000 10.0 6 -43D sp3_sp3_1 NAZ CAM CAN NBA 180.000 10.0 3 -43D sp2_sp3_8 CAJ NBA CAN CAM -90.000 10.0 6 -43D const_61 CAW CAX NBA CAN 180.000 10.0 2 -43D const_34 NAO CAJ NBA CAN 180.000 10.0 2 -43D const_37 NBA CAJ NAO CAW 0.000 10.0 2 +43D sp2_sp3_1 CAK CAS CAA H1 150.000 20.0 6 +43D const_0 CAV CAW NAO CAJ 180.000 0.0 1 +43D sp2_sp2_1 CAL CAV CAW NAO 0.000 5.0 2 +43D const_1 NAO CAW CAX NBA 0.000 0.0 1 +43D const_2 NAY CAL CAV CAI 0.000 0.0 1 +43D const_3 NAP CAI CAV CAL 0.000 0.0 1 +43D const_4 CAV CAL NAY CAB 180.000 0.0 1 +43D const_5 CAV CAI NAP NAY 0.000 0.0 1 +43D const_6 CAI NAP NAY CAB 180.000 0.0 1 +43D sp2_sp3_2 CAL NAY CAB H12 150.000 20.0 6 +43D sp2_sp2_2 CAH CAU CAX CAW 180.000 5.0 2 +43D const_7 CAE CAG CAU CAH 0.000 0.0 1 +43D const_8 CAF CAH CAU CAX 180.000 0.0 1 +43D const_9 NAZ CAK CAS CAA 180.000 0.0 1 +43D const_10 CAA CAS NAQ NAR 180.000 0.0 1 +43D const_11 CAT CAE CAG CAU 0.000 0.0 1 +43D const_12 CAG CAE CAT CAD 180.000 0.0 1 +43D const_13 CAH CAF CAT CAD 180.000 0.0 1 +43D const_14 CAT CAF CAH CAU 0.000 0.0 1 +43D const_15 CAS CAK NAZ CAM 180.000 0.0 1 +43D const_16 CAS NAQ NAR NAZ 0.000 0.0 1 +43D const_17 NAQ NAR NAZ CAM 180.000 0.0 1 +43D sp2_sp3_3 CAK NAZ CAM CAN -90.000 20.0 6 +43D sp3_sp3_1 NAZ CAM CAN NBA 180.000 10.0 3 +43D sp2_sp3_4 CAJ NBA CAN CAM -90.000 20.0 6 +43D const_18 CAW CAX NBA CAN 180.000 0.0 1 +43D const_19 NAO CAJ NBA CAN 180.000 0.0 1 +43D const_20 NBA CAJ NAO CAW 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -43D plan-1 CAJ 0.020 -43D plan-1 CAN 0.020 -43D plan-1 CAU 0.020 -43D plan-1 CAV 0.020 -43D plan-1 CAW 0.020 -43D plan-1 CAX 0.020 -43D plan-1 H9 0.020 -43D plan-1 NAO 0.020 -43D plan-1 NBA 0.020 -43D plan-2 CAB 0.020 -43D plan-2 CAI 0.020 -43D plan-2 CAL 0.020 -43D plan-2 CAV 0.020 -43D plan-2 CAW 0.020 -43D plan-2 H10 0.020 -43D plan-2 H11 0.020 -43D plan-2 NAP 0.020 -43D plan-2 NAY 0.020 -43D plan-3 CAD 0.020 -43D plan-3 CAE 0.020 -43D plan-3 CAF 0.020 -43D plan-3 CAG 0.020 -43D plan-3 CAH 0.020 -43D plan-3 CAT 0.020 -43D plan-3 CAU 0.020 -43D plan-3 CAX 0.020 -43D plan-3 H15 0.020 -43D plan-3 H16 0.020 -43D plan-3 H17 0.020 -43D plan-3 H18 0.020 -43D plan-4 CAA 0.020 -43D plan-4 CAK 0.020 -43D plan-4 CAM 0.020 -43D plan-4 CAS 0.020 -43D plan-4 H4 0.020 -43D plan-4 NAQ 0.020 -43D plan-4 NAR 0.020 -43D plan-4 NAZ 0.020 +43D plan-1 CAJ 0.020 +43D plan-1 CAN 0.020 +43D plan-1 CAU 0.020 +43D plan-1 CAV 0.020 +43D plan-1 CAW 0.020 +43D plan-1 CAX 0.020 +43D plan-1 H9 0.020 +43D plan-1 NAO 0.020 +43D plan-1 NBA 0.020 +43D plan-2 CAB 0.020 +43D plan-2 CAI 0.020 +43D plan-2 CAL 0.020 +43D plan-2 CAV 0.020 +43D plan-2 CAW 0.020 +43D plan-2 H10 0.020 +43D plan-2 H11 0.020 +43D plan-2 NAP 0.020 +43D plan-2 NAY 0.020 +43D plan-3 CAD 0.020 +43D plan-3 CAE 0.020 +43D plan-3 CAF 0.020 +43D plan-3 CAG 0.020 +43D plan-3 CAH 0.020 +43D plan-3 CAT 0.020 +43D plan-3 CAU 0.020 +43D plan-3 CAX 0.020 +43D plan-3 H15 0.020 +43D plan-3 H16 0.020 +43D plan-3 H17 0.020 +43D plan-3 H18 0.020 +43D plan-4 CAA 0.020 +43D plan-4 CAK 0.020 +43D plan-4 CAM 0.020 +43D plan-4 CAS 0.020 +43D plan-4 H4 0.020 +43D plan-4 NAQ 0.020 +43D plan-4 NAR 0.020 +43D plan-4 NAZ 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +43D ring-1 NBA YES +43D ring-1 CAJ YES +43D ring-1 NAO YES +43D ring-1 CAW YES +43D ring-1 CAX YES +43D ring-2 CAV YES +43D ring-2 CAL YES +43D ring-2 CAI YES +43D ring-2 NAP YES +43D ring-2 NAY YES +43D ring-3 CAU YES +43D ring-3 CAG YES +43D ring-3 CAE YES +43D ring-3 CAT YES +43D ring-3 CAF YES +43D ring-3 CAH YES +43D ring-4 CAS YES +43D ring-4 CAK YES +43D ring-4 NAQ YES +43D ring-4 NAR YES +43D ring-4 NAZ YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -43D SMILES ACDLabs 12.01 N#Cc1ccc(cc1)c3n(cnc3c2cn(nc2)C)CCn4nnc(c4)C -43D InChI InChI 1.03 InChI=1S/C19H18N8/c1-14-11-27(24-23-14)8-7-26-13-21-18(17-10-22-25(2)12-17)19(26)16-5-3-15(9-20)4-6-16/h3-6,10-13H,7-8H2,1-2H3 -43D InChIKey InChI 1.03 YPRKVQKJNRKXFN-UHFFFAOYSA-N -43D SMILES_CANONICAL CACTVS 3.385 Cn1cc(cn1)c2ncn(CCn3cc(C)nn3)c2c4ccc(cc4)C#N -43D SMILES CACTVS 3.385 Cn1cc(cn1)c2ncn(CCn3cc(C)nn3)c2c4ccc(cc4)C#N -43D SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 Cc1cn(nn1)CCn2cnc(c2c3ccc(cc3)C#N)c4cnn(c4)C -43D SMILES "OpenEye OEToolkits" 1.9.2 Cc1cn(nn1)CCn2cnc(c2c3ccc(cc3)C#N)c4cnn(c4)C +43D SMILES ACDLabs 12.01 "N#Cc1ccc(cc1)c3n(cnc3c2cn(nc2)C)CCn4nnc(c4)C" +43D InChI InChI 1.03 "InChI=1S/C19H18N8/c1-14-11-27(24-23-14)8-7-26-13-21-18(17-10-22-25(2)12-17)19(26)16-5-3-15(9-20)4-6-16/h3-6,10-13H,7-8H2,1-2H3" +43D InChIKey InChI 1.03 YPRKVQKJNRKXFN-UHFFFAOYSA-N +43D SMILES_CANONICAL CACTVS 3.385 "Cn1cc(cn1)c2ncn(CCn3cc(C)nn3)c2c4ccc(cc4)C#N" +43D SMILES CACTVS 3.385 "Cn1cc(cn1)c2ncn(CCn3cc(C)nn3)c2c4ccc(cc4)C#N" +43D SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cn(nn1)CCn2cnc(c2c3ccc(cc3)C#N)c4cnn(c4)C" +43D SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cn(nn1)CCn2cnc(c2c3ccc(cc3)C#N)c4cnn(c4)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -43D acedrg 243 "dictionary generator" -43D acedrg_database 11 "data source" -43D rdkit 2017.03.2 "Chemoinformatics tool" -43D refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +43D acedrg 326 "dictionary generator" +43D acedrg_database 12 "data source" +43D rdkit 2023.03.3 "Chemoinformatics tool" +43D servalcat 0.4.120 'optimization tool' diff --git a/4/43W.cif b/4/43W.cif index 93152b363..be65c9c80 100644 --- a/4/43W.cif +++ b/4/43W.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,64 +7,89 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -43W 43W "but-3-yn-1-yl trihydrogen diphosphate" NON-POLYMER 18 13 . -# +43W 43W "but-3-yn-1-yl trihydrogen diphosphate" NON-POLYMER 18 13 . + data_comp_43W -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -43W O6 O OP -1 -13.610 23.149 15.416 -43W P P P 0 -12.689 22.071 14.899 -43W O O OP -1 -12.404 21.004 15.927 -43W O5 O O 0 -13.143 21.500 13.578 -43W O1 O O2 0 -11.276 22.796 14.608 -43W P1 P P 0 -10.867 24.058 13.706 -43W O4 O OP -1 -9.378 24.155 13.652 -43W O3 O O 0 -11.635 24.016 12.426 -43W O2 O O2 0 -11.425 25.273 14.593 -43W C C CH2 0 -10.830 25.539 15.890 -43W C1 C CH2 0 -11.541 26.683 16.544 -43W C2 C CSP 0 -12.913 26.305 16.941 -43W C3 C CSP 0 -14.024 26.037 17.236 -43W H4 H H 0 -9.880 25.762 15.783 -43W H5 H H 0 -10.897 24.742 16.458 -43W H6 H H 0 -11.580 27.442 15.919 -43W H7 H H 0 -11.038 26.967 17.340 -43W H8 H H 0 -14.920 25.861 17.508 +43W O6 O6 O OP -1 3.933 2.489 -0.582 +43W P P P P 0 2.911 1.486 -0.084 +43W O O O OP -1 3.506 0.111 0.146 +43W O5 O5 O O 0 2.131 1.992 1.113 +43W O1 O1 O O2 0 1.833 1.313 -1.281 +43W P1 P1 P P 0 0.854 0.114 -1.691 +43W O4 O4 O OP -1 -0.102 0.605 -2.717 +43W O3 O3 O O 0 1.672 -1.089 -1.990 +43W O2 O2 O O2 0 0.081 -0.098 -0.314 +43W C C C CH2 0 -0.916 -1.134 -0.206 +43W C1 C1 C CH2 0 -1.480 -1.159 1.179 +43W C2 C2 C CSP 0 -2.441 -0.075 1.403 +43W C3 C3 C CSP 0 -3.215 0.794 1.583 +43W H4 H4 H H 0 -0.512 -2.005 -0.407 +43W H5 H5 H H 0 -1.634 -0.972 -0.856 +43W H6 H6 H H 0 -0.749 -1.079 1.826 +43W H7 H7 H H 0 -1.923 -2.019 1.331 +43W H8 H8 H H 0 -3.842 1.498 1.729 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +43W O6 O(PO3) +43W P P(OP)(O)3 +43W O O(PO3) +43W O5 O(PO3) +43W O1 O(PO3)2 +43W P1 P(OC)(OP)(O)2 +43W O4 O(PO3) +43W O3 O(PO3) +43W O2 O(CCHH)(PO3) +43W C C(CCHH)(OP)(H)2 +43W C1 C(CHHO)(CC)(H)2 +43W C2 C(CCHH)(CH) +43W C3 C(CC)(H) +43W H4 H(CCHO) +43W H5 H(CCHO) +43W H6 H(CCCH) +43W H7 H(CCCH) +43W H8 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -43W P1 O3 DOUBLE n 1.493 0.0122 1.493 0.0122 -43W P1 O4 SINGLE n 1.493 0.0122 1.493 0.0122 -43W O1 P1 SINGLE n 1.604 0.0133 1.604 0.0133 -43W P1 O2 SINGLE n 1.604 0.0133 1.604 0.0133 -43W P O5 DOUBLE n 1.509 0.0200 1.509 0.0200 -43W P O1 SINGLE n 1.614 0.0178 1.614 0.0178 -43W O2 C SINGLE n 1.452 0.0165 1.452 0.0165 -43W O6 P SINGLE n 1.509 0.0200 1.509 0.0200 -43W P O SINGLE n 1.509 0.0200 1.509 0.0200 -43W C C1 SINGLE n 1.497 0.0154 1.497 0.0154 -43W C1 C2 SINGLE n 1.477 0.0200 1.477 0.0200 -43W C2 C3 TRIPLE n 1.180 0.0167 1.180 0.0167 -43W C H4 SINGLE n 1.089 0.0100 0.981 0.0167 -43W C H5 SINGLE n 1.089 0.0100 0.981 0.0167 -43W C1 H6 SINGLE n 1.089 0.0100 0.984 0.0100 -43W C1 H7 SINGLE n 1.089 0.0100 0.984 0.0100 -43W C3 H8 SINGLE n 1.048 0.0100 0.950 0.0200 +43W P1 O3 DOUBLE n 1.485 0.0100 1.485 0.0100 +43W P1 O4 SINGLE n 1.485 0.0100 1.485 0.0100 +43W O1 P1 SINGLE n 1.601 0.0120 1.601 0.0120 +43W P1 O2 SINGLE n 1.592 0.0137 1.592 0.0137 +43W P O5 DOUBLE n 1.516 0.0200 1.516 0.0200 +43W P O1 SINGLE n 1.620 0.0143 1.620 0.0143 +43W O2 C SINGLE n 1.440 0.0200 1.440 0.0200 +43W O6 P SINGLE n 1.516 0.0200 1.516 0.0200 +43W P O SINGLE n 1.516 0.0200 1.516 0.0200 +43W C C1 SINGLE n 1.494 0.0200 1.494 0.0200 +43W C1 C2 SINGLE n 1.466 0.0111 1.466 0.0111 +43W C2 C3 TRIPLE n 1.178 0.0132 1.178 0.0132 +43W C H4 SINGLE n 1.092 0.0100 0.981 0.0174 +43W C H5 SINGLE n 1.092 0.0100 0.981 0.0174 +43W C1 H6 SINGLE n 1.092 0.0100 0.979 0.0200 +43W C1 H7 SINGLE n 1.092 0.0100 0.979 0.0200 +43W C3 H8 SINGLE n 1.044 0.0220 0.953 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -73,34 +97,35 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -43W O5 P O1 105.965 2.38 -43W O5 P O6 112.716 1.50 -43W O5 P O 112.716 1.50 -43W O1 P O6 105.965 2.38 -43W O1 P O 105.965 2.38 -43W O6 P O 112.716 1.50 -43W P1 O1 P 132.584 3.00 -43W O3 P1 O4 118.411 2.35 -43W O3 P1 O1 108.816 2.14 -43W O3 P1 O2 107.912 2.57 -43W O4 P1 O1 108.816 2.14 -43W O4 P1 O2 107.912 2.57 -43W O1 P1 O2 101.065 1.97 -43W P1 O2 C 119.251 1.51 -43W O2 C C1 109.613 1.89 -43W O2 C H4 109.902 1.50 -43W O2 C H5 109.902 1.50 -43W C1 C H4 109.574 1.50 -43W C1 C H5 109.574 1.50 -43W H4 C H5 108.388 1.50 -43W C C1 C2 110.326 2.62 -43W C C1 H6 109.071 1.50 -43W C C1 H7 109.071 1.50 -43W C2 C1 H6 109.115 1.50 -43W C2 C1 H7 109.115 1.50 -43W H6 C1 H7 107.947 1.50 -43W C1 C2 C3 177.449 1.50 -43W C2 C3 H8 179.884 1.50 +43W O5 P O1 106.004 3.00 +43W O5 P O6 112.609 3.00 +43W O5 P O 112.609 3.00 +43W O1 P O6 106.004 3.00 +43W O1 P O 106.004 3.00 +43W O6 P O 112.609 3.00 +43W P1 O1 P 132.613 3.00 +43W O3 P1 O4 118.805 3.00 +43W O3 P1 O1 109.053 3.00 +43W O3 P1 O2 108.662 3.00 +43W O4 P1 O1 109.053 3.00 +43W O4 P1 O2 108.662 3.00 +43W O1 P1 O2 100.260 3.00 +43W P1 O2 C 119.008 2.40 +43W O2 C C1 109.775 3.00 +43W O2 C H4 109.706 1.50 +43W O2 C H5 109.706 1.50 +43W C1 C H4 109.228 3.00 +43W C1 C H5 109.228 3.00 +43W H4 C H5 108.138 1.50 +43W C C1 C2 111.951 1.50 +43W C C1 H6 109.430 2.97 +43W C C1 H7 109.430 2.97 +43W C2 C1 H6 109.201 1.50 +43W C2 C1 H7 109.201 1.50 +43W H6 C1 H7 107.920 1.50 +43W C1 C2 C3 180.000 3.00 +43W C2 C3 H8 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -111,13 +136,12 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -43W sp3_sp3_22 C3 C2 C1 C 180.000 10.0 3 -43W other_tor_1 C1 C2 C3 H8 180.000 10.0 1 -43W sp3_sp3_7 P1 O1 P O5 180.000 10.0 3 -43W sp3_sp3_3 P O1 P1 O3 60.000 10.0 3 -43W sp3_sp3_6 C O2 P1 O3 60.000 10.0 3 -43W sp3_sp3_10 C1 C O2 P1 180.000 10.0 3 -43W sp3_sp3_13 O2 C C1 C2 180.000 10.0 3 +43W sp3_sp3_1 P1 O1 P O5 60.000 10.0 3 +43W sp3_sp3_2 P O1 P1 O3 60.000 10.0 3 +43W sp3_sp3_3 C O2 P1 O3 60.000 10.0 3 +43W sp3_sp3_4 C1 C O2 P1 180.000 10.0 3 +43W sp3_sp3_5 O2 C C1 C2 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -126,26 +150,29 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -43W chir_1 P1 O1 O2 O4 both +43W chir_1 P1 O1 O2 O4 both +43W chir_2 P O1 O6 O both + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -43W SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(OCCC#C)O -43W InChI InChI 1.03 InChI=1S/C4H8O7P2/c1-2-3-4-10-13(8,9)11-12(5,6)7/h1H,3-4H2,(H,8,9)(H2,5,6,7) -43W InChIKey InChI 1.03 GYFWQGOZWDTPGX-UHFFFAOYSA-N -43W SMILES_CANONICAL CACTVS 3.385 O[P](O)(=O)O[P](O)(=O)OCCC#C -43W SMILES CACTVS 3.385 O[P](O)(=O)O[P](O)(=O)OCCC#C -43W SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C#CCCOP(=O)(O)OP(=O)(O)O -43W SMILES "OpenEye OEToolkits" 1.7.6 C#CCCOP(=O)(O)OP(=O)(O)O +43W SMILES ACDLabs 12.01 "O=P(O)(O)OP(=O)(OCCC#C)O" +43W InChI InChI 1.03 "InChI=1S/C4H8O7P2/c1-2-3-4-10-13(8,9)11-12(5,6)7/h1H,3-4H2,(H,8,9)(H2,5,6,7)" +43W InChIKey InChI 1.03 GYFWQGOZWDTPGX-UHFFFAOYSA-N +43W SMILES_CANONICAL CACTVS 3.385 "O[P](O)(=O)O[P](O)(=O)OCCC#C" +43W SMILES CACTVS 3.385 "O[P](O)(=O)O[P](O)(=O)OCCC#C" +43W SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C#CCCOP(=O)(O)OP(=O)(O)O" +43W SMILES "OpenEye OEToolkits" 1.7.6 "C#CCCOP(=O)(O)OP(=O)(O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -43W acedrg 243 "dictionary generator" -43W acedrg_database 11 "data source" -43W rdkit 2017.03.2 "Chemoinformatics tool" -43W refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +43W acedrg 326 "dictionary generator" +43W acedrg_database 12 "data source" +43W rdkit 2023.03.3 "Chemoinformatics tool" +43W servalcat 0.4.120 'optimization tool' diff --git a/4/45F.cif b/4/45F.cif index 12b86b90b..75f9d58ae 100644 --- a/4/45F.cif +++ b/4/45F.cif @@ -20,29 +20,29 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -45F CB C5 C CH2 0 -0.521 0.744 0.499 -45F CD C6 C CH2 0 0.142 -1.538 0.069 -45F C C19 C C 0 -2.978 0.459 -0.042 -45F O O3 O O 0 -2.965 0.429 -1.294 -45F CA C20 C CH1 0 -1.760 -0.124 0.679 -45F CG C21 C CH1 0 0.639 -0.226 0.682 -45F N N5 N NT2 1 -1.357 -1.450 0.091 -45F O48 O10 O O2 0 1.778 0.264 -0.030 -45F C49 C31 C CH2 0 3.028 -0.284 0.372 -45F C50 C32 C CSP 0 4.124 0.198 -0.472 -45F C51 C33 C CSP 0 4.973 0.594 -1.185 -45F OXT OXT O OC -1 -3.895 0.922 0.674 -45F HB3 HB3 H H 0 -0.503 1.144 -0.385 -45F HB2 HB2 H H 0 -0.494 1.449 1.167 -45F HD2 HD2 H H 0 0.442 -2.297 0.595 -45F HD3 HD3 H H 0 0.461 -1.634 -0.843 -45F HA HA H H 0 -1.963 -0.235 1.652 -45F HG2 HG2 H H 0 0.863 -0.332 1.642 -45F H H H H 0 -1.689 -2.123 0.598 -45F H2 H2 H H 0 -1.667 -1.545 -0.757 -45F H49 H49 H H 0 2.981 -1.262 0.319 -45F H50 H50 H H 0 3.200 -0.036 1.304 -45F H51 H51 H H 0 5.672 0.914 -1.748 +45F CB C5 C CH2 0 -0.472 0.704 0.558 +45F CD C6 C CH2 0 0.117 -1.630 0.133 +45F C C19 C C 0 -2.933 0.533 -0.042 +45F O O3 O O 0 -2.975 0.511 -1.294 +45F CA C20 C CH1 0 -1.743 -0.138 0.656 +45F CG C21 C CH1 0 0.664 -0.306 0.677 +45F N N5 N NT2 1 -1.363 -1.427 -0.021 +45F O48 O10 O O2 0 1.774 0.122 -0.146 +45F C49 C31 C CH2 0 3.025 0.355 0.500 +45F C50 C32 C CSP 0 4.095 0.556 -0.481 +45F C51 C33 C CSP 0 4.955 0.713 -1.269 +45F OXT OXT O OC -1 -3.786 1.059 0.710 +45F HB3 HB3 H H 0 -0.435 1.354 1.279 +45F HB2 HB2 H H 0 -0.433 1.173 -0.292 +45F HD2 HD2 H H 0 0.517 -1.843 -0.726 +45F HD3 HD3 H H 0 0.293 -2.354 0.756 +45F HA HA H H 0 -1.968 -0.313 1.615 +45F HG2 HG2 H H 0 0.945 -0.400 1.624 +45F H H H H 0 -1.802 -2.118 0.366 +45F H2 H2 H H 0 -1.568 -1.411 -0.905 +45F H49 H49 H H 0 2.952 1.152 1.069 +45F H50 H50 H H 0 3.251 -0.412 1.070 +45F H51 H51 H H 0 5.652 0.838 -1.907 loop_ _chem_comp_acedrg.comp_id @@ -153,8 +153,8 @@ _chem_comp_angle.value_angle_esd 45F O48 C49 H49 109.004 1.50 45F O48 C49 H50 109.004 1.50 45F H49 C49 H50 108.265 1.50 -45F C51 C50 C49 177.721 1.50 -45F C50 C51 H51 178.885 3.00 +45F C51 C50 C49 180.000 3.00 +45F C50 C51 H51 180.000 3.00 loop_ _chem_comp_tor.comp_id @@ -166,16 +166,14 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -45F sp3_sp3_4 C CA CB CG -60.000 10.0 3 -45F sp3_sp3_47 CA CB CG O48 -60.000 10.0 3 -45F sp3_sp3_29 N CD CG O48 60.000 10.0 3 -45F sp3_sp3_19 CG CD N CA 60.000 10.0 3 -45F sp2_sp3_1 O C CA N 0.000 10.0 6 -45F sp3_sp3_13 C CA N CD 180.000 10.0 3 -45F sp3_sp3_43 CD CG O48 C49 180.000 10.0 3 -45F sp3_sp3_40 C50 C49 O48 CG 180.000 10.0 3 -45F sp3_sp3_37 C51 C50 C49 O48 180.000 10.0 3 -45F other_tor_1 C49 C50 C51 H51 180.000 10.0 1 +45F sp3_sp3_1 C CA CB CG -60.000 10.0 3 +45F sp3_sp3_2 CA CB CG O48 -60.000 10.0 3 +45F sp3_sp3_3 N CD CG O48 60.000 10.0 3 +45F sp3_sp3_4 CG CD N CA 60.000 10.0 3 +45F sp2_sp3_1 O C CA N 0.000 20.0 6 +45F sp3_sp3_5 C CA N CD 180.000 10.0 3 +45F sp3_sp3_6 CD CG O48 C49 180.000 10.0 3 +45F sp3_sp3_7 C50 C49 O48 CG 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -198,6 +196,17 @@ _chem_comp_plane_atom.dist_esd 45F plan-1 O 0.020 45F plan-1 OXT 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +45F ring-1 CB NO +45F ring-1 CD NO +45F ring-1 CA NO +45F ring-1 CG NO +45F ring-1 N NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type @@ -213,11 +222,11 @@ _pdbx_chem_comp_descriptor.descriptor 45F SMILES "OpenEye OEToolkits" 1.9.2 "C#CCOC1CC(NC1)C(=O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -45F acedrg 281 "dictionary generator" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +45F acedrg 326 "dictionary generator" 45F acedrg_database 12 "data source" -45F rdkit 2019.09.1 "Chemoinformatics tool" -45F refmac5 5.8.0419 "optimization tool" +45F rdkit 2023.03.3 "Chemoinformatics tool" +45F servalcat 0.4.120 'optimization tool' diff --git a/4/45W.cif b/4/45W.cif index d5daba452..af74f5c57 100644 --- a/4/45W.cif +++ b/4/45W.cif @@ -20,26 +20,26 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -45W CB CB C CH2 0 -15.341 32.766 29.071 -45W CD CD C CH2 0 -13.763 31.165 28.093 -45W C C C C 0 -13.268 34.207 29.376 -45W O O O O 0 -12.934 34.325 28.175 -45W CA CA C CH1 0 -13.979 32.910 29.775 -45W CG CG C CH1 0 -15.245 31.531 28.175 -45W N N N NT2 1 -13.175 31.708 29.357 -45W O48 O48 O O2 0 -16.020 30.447 28.685 -45W C49 C49 C CSP 0 -15.764 29.883 29.956 -45W C50 C50 C CSP 0 -15.223 28.613 29.882 -45W OXT O1 O OC -1 -13.074 35.050 30.280 -45W H1 H1 H H 0 -16.048 32.661 29.728 -45W H7 H7 H H 0 -15.534 33.554 28.539 -45W H3 H3 H H 0 -13.347 31.579 27.320 -45W H4 H4 H H 0 -13.644 30.202 28.048 -45W HA HA H H 0 -14.109 32.893 30.767 -45W H6 H6 H H 0 -15.614 31.726 27.278 -45W H H H H 0 -12.305 31.921 29.213 -45W H2 H2 H H 0 -13.205 31.076 30.004 -45W H9 H9 H H 0 -14.809 27.755 29.845 +45W CB CB C CH2 0 0.123 -0.822 -0.659 +45W CD CD C CH2 0 -0.528 1.327 0.341 +45W C C C C 0 -2.062 -2.044 -0.244 +45W O O O O 0 -2.912 -1.616 -1.059 +45W CA CA C CH1 0 -1.031 -1.058 0.316 +45W CG CG C CH1 0 0.630 0.579 -0.331 +45W N N N NT2 1 -1.622 0.313 0.503 +45W O48 O48 O O2 0 1.725 0.482 0.576 +45W C49 C49 C CSP 0 2.955 1.081 0.227 +45W C50 C50 C CSP 0 4.160 1.665 -0.114 +45W OXT O1 O OC -1 -1.970 -3.225 0.163 +45W H1 H1 H H 0 0.821 -1.485 -0.528 +45W H7 H7 H H 0 -0.188 -0.870 -1.578 +45W H3 H3 H H 0 -0.831 2.062 -0.218 +45W H4 H4 H H 0 -0.260 1.674 1.208 +45W HA HA H H 0 -0.679 -1.396 1.189 +45W H6 H6 H H 0 0.931 1.044 -1.153 +45W H H H H 0 -2.275 0.480 -0.106 +45W H2 H2 H H 0 -1.976 0.384 1.334 +45W H9 H9 H H 0 4.991 2.068 -0.349 loop_ _chem_comp_acedrg.comp_id @@ -138,8 +138,8 @@ _chem_comp_angle.value_angle_esd 45W CA N H2 109.889 3.00 45W H N H2 108.772 3.00 45W CG O48 C49 116.071 3.00 -45W O48 C49 C50 112.789 3.00 -45W C49 C50 H9 177.494 3.00 +45W O48 C49 C50 180.000 3.00 +45W C49 C50 H9 180.000 3.00 loop_ _chem_comp_tor.comp_id @@ -151,15 +151,13 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -45W sp3_sp3_44 C CA CB CG 60.000 10.0 3 -45W sp3_sp3_2 CA CB CG O48 180.000 10.0 3 -45W sp3_sp3_11 N CD CG O48 60.000 10.0 3 -45W sp3_sp3_19 CG CD N CA 60.000 10.0 3 -45W sp2_sp3_1 O C CA CB 0.000 10.0 6 -45W sp3_sp3_31 C CA N CD 180.000 10.0 3 -45W sp3_sp3_37 CD CG O48 C49 180.000 10.0 3 -45W sp3_sp3_40 C50 C49 O48 CG 180.000 10.0 3 -45W other_tor_1 O48 C49 C50 H9 180.000 10.0 1 +45W sp3_sp3_1 C CA CB CG 60.000 10.0 3 +45W sp3_sp3_2 CA CB CG O48 180.000 10.0 3 +45W sp3_sp3_3 N CD CG O48 60.000 10.0 3 +45W sp3_sp3_4 CG CD N CA 60.000 10.0 3 +45W sp2_sp3_1 O C CA CB 0.000 20.0 6 +45W sp3_sp3_5 C CA N CD 180.000 10.0 3 +45W sp3_sp3_6 CD CG O48 C49 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -182,6 +180,17 @@ _chem_comp_plane_atom.dist_esd 45W plan-1 O 0.020 45W plan-1 OXT 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +45W ring-1 CB NO +45W ring-1 CD NO +45W ring-1 CA NO +45W ring-1 CG NO +45W ring-1 N NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type @@ -197,11 +206,11 @@ _pdbx_chem_comp_descriptor.descriptor 45W SMILES "OpenEye OEToolkits" 1.9.2 "C#COC1CC(NC1)C(=O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -45W acedrg 281 "dictionary generator" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +45W acedrg 326 "dictionary generator" 45W acedrg_database 12 "data source" -45W rdkit 2019.09.1 "Chemoinformatics tool" -45W refmac5 5.8.0419 "optimization tool" +45W rdkit 2023.03.3 "Chemoinformatics tool" +45W servalcat 0.4.120 'optimization tool' diff --git a/4/45Z.cif b/4/45Z.cif index ab0f06606..d07932346 100644 --- a/4/45Z.cif +++ b/4/45Z.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,111 +7,158 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -45Z 45Z "2,2'-[(4-fluorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile)" NON-POLYMER 40 31 . -# +45Z 45Z "2,2'-[(4-fluorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile)" NON-POLYMER 40 31 . + data_comp_45Z -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -45Z N1 N NSP 0 61.118 41.984 61.787 -45Z C1 C CSP 0 61.794 42.344 60.930 -45Z C2 C CR6 0 62.574 42.852 59.833 -45Z C3 C CR16 0 63.860 42.369 59.599 -45Z C4 C CR6 0 64.599 42.873 58.533 -45Z N2 N N 1 65.943 42.360 58.298 -45Z O1 O OC -1 66.071 41.175 58.032 -45Z O2 O O 0 66.881 43.137 58.379 -45Z C5 C CR16 0 64.084 43.854 57.686 -45Z C6 C CR16 0 62.807 44.335 57.917 -45Z C7 C CR6 0 62.045 43.847 58.981 -45Z O3 O O2 0 60.757 44.334 59.207 -45Z C8 C CR6 0 59.602 43.778 58.659 -45Z C9 C CR16 0 59.561 42.539 58.051 -45Z C10 C CR16 0 58.373 42.046 57.530 -45Z C11 C CR6 0 57.243 42.811 57.635 -45Z F F F 0 56.079 42.337 57.129 -45Z C12 C CR16 0 57.234 44.050 58.235 -45Z C13 C CR6 0 58.432 44.539 58.752 -45Z O4 O O2 0 58.424 45.790 59.364 -45Z C14 C CR6 0 59.021 46.933 58.823 -45Z C19 C CR6 0 59.600 47.871 59.707 -45Z C20 C CSP 0 59.578 47.642 61.128 -45Z N4 N NSP 0 59.528 47.455 62.261 -45Z C18 C CR16 0 60.196 49.020 59.191 -45Z C15 C CR16 0 59.045 47.170 57.443 -45Z C16 C CR16 0 59.639 48.311 56.934 -45Z C17 C CR6 0 60.210 49.228 57.816 -45Z N3 N N 1 60.837 50.433 57.286 -45Z O5 O O 0 62.029 50.601 57.488 -45Z O6 O OC -1 60.141 51.220 56.664 -45Z H1 H H 0 64.222 41.706 60.162 -45Z H2 H H 0 64.592 44.188 56.968 -45Z H3 H H 0 62.450 44.998 57.350 -45Z H4 H H 0 60.344 42.021 57.985 -45Z H5 H H 0 58.347 41.202 57.114 -45Z H6 H H 0 56.445 44.563 58.297 -45Z H7 H H 0 60.587 49.649 59.774 -45Z H8 H H 0 58.658 46.549 56.850 -45Z H9 H H 0 59.653 48.461 56.005 +45Z N1 N1 N NSP 0 -1.455 -1.982 -2.788 +45Z C1 C1 C CSP 0 -2.028 -1.904 -1.802 +45Z C2 C2 C CR6 0 -2.751 -1.805 -0.565 +45Z C3 C3 C CR16 0 -3.792 -2.686 -0.297 +45Z C4 C4 C CR6 0 -4.484 -2.584 0.896 +45Z N2 N2 N NH0 1 -5.592 -3.523 1.181 +45Z O1 O1 O OC -1 -5.884 -4.371 0.348 +45Z O2 O2 O O 0 -6.191 -3.430 2.246 +45Z C5 C5 C CR16 0 -4.149 -1.616 1.824 +45Z C6 C6 C CR16 0 -3.118 -0.737 1.548 +45Z C7 C7 C CR6 0 -2.400 -0.833 0.366 +45Z O3 O3 O O 0 -1.346 -0.006 -0.034 +45Z C8 C8 C CR6 0 -0.882 1.256 0.353 +45Z C9 C9 C CR16 0 -1.553 2.215 1.084 +45Z C10 C10 C CR16 0 -0.943 3.418 1.388 +45Z C11 C11 C CR6 0 0.340 3.619 0.968 +45Z F F1 F F 0 0.951 4.796 1.269 +45Z C12 C12 C CR16 0 1.048 2.688 0.255 +45Z C13 C13 C CR6 0 0.434 1.493 -0.058 +45Z O4 O4 O O 0 1.044 0.458 -0.776 +45Z C14 C14 C CR6 0 2.371 0.122 -1.064 +45Z C19 C15 C CR6 0 3.407 0.125 -0.127 +45Z C20 C16 C CSP 0 3.213 0.591 1.218 +45Z N4 N3 N NSP 0 3.073 0.948 2.295 +45Z C18 C17 C CR16 0 4.675 -0.293 -0.511 +45Z C15 C18 C CR16 0 2.591 -0.413 -2.321 +45Z C16 C19 C CR16 0 3.857 -0.807 -2.710 +45Z C17 C20 C CR6 0 4.892 -0.756 -1.796 +45Z N3 N4 N NH0 1 6.247 -1.200 -2.194 +45Z O5 O5 O O 0 7.155 -1.151 -1.373 +45Z O6 O6 O OC -1 6.429 -1.606 -3.334 +45Z H1 H1 H H 0 -4.016 -3.343 -0.930 +45Z H2 H2 H H 0 -4.616 -1.541 2.638 +45Z H3 H3 H H 0 -2.886 -0.089 2.182 +45Z H4 H4 H H 0 -2.439 2.064 1.356 +45Z H5 H5 H H 0 -1.400 4.079 1.877 +45Z H6 H6 H H 0 1.931 2.853 -0.024 +45Z H7 H7 H H 0 5.379 -0.257 0.112 +45Z H8 H8 H H 0 1.893 -0.424 -2.946 +45Z H9 H9 H H 0 3.997 -1.121 -3.587 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +45Z N1 N(CC[6a]) +45Z C1 C(C[6a]C[6a]2)(N) +45Z C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN){1|C<3>,1|H<1>,1|N<3>} +45Z C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +45Z C4 C[6a](C[6a]C[6a]H)2(NOO){1|C<2>,1|C<3>,1|H<1>} +45Z N2 N(C[6a]C[6a]2)(O)2 +45Z O1 O(NC[6a]O) +45Z O2 O(NC[6a]O) +45Z C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +45Z C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|N<3>} +45Z C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC[6a]){1|C<3>,2|H<1>} +45Z O3 O(C[6a]C[6a]2)2 +45Z C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC[6a]){1|C<3>,2|H<1>} +45Z C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|F<1>,1|O<2>} +45Z C10 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +45Z C11 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|H<1>,1|O<2>} +45Z F F(C[6a]C[6a]2) +45Z C12 C[6a](C[6a]C[6a]F)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +45Z C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC[6a]){1|C<3>,1|F<1>,1|H<1>} +45Z O4 O(C[6a]C[6a]2)2 +45Z C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC[6a]){1|C<3>,2|H<1>} +45Z C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN){1|C<3>,1|H<1>,1|N<3>} +45Z C20 C(C[6a]C[6a]2)(N) +45Z N4 N(CC[6a]) +45Z C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +45Z C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|N<3>} +45Z C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +45Z C17 C[6a](C[6a]C[6a]H)2(NOO){1|C<2>,1|C<3>,1|H<1>} +45Z N3 N(C[6a]C[6a]2)(O)2 +45Z O5 O(NC[6a]O) +45Z O6 O(NC[6a]O) +45Z H1 H(C[6a]C[6a]2) +45Z H2 H(C[6a]C[6a]2) +45Z H3 H(C[6a]C[6a]2) +45Z H4 H(C[6a]C[6a]2) +45Z H5 H(C[6a]C[6a]2) +45Z H6 H(C[6a]C[6a]2) +45Z H7 H(C[6a]C[6a]2) +45Z H8 H(C[6a]C[6a]2) +45Z H9 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -45Z N3 O6 SINGLE n 1.221 0.0162 1.221 0.0162 -45Z N3 O5 DOUBLE n 1.221 0.0162 1.221 0.0162 -45Z C17 N3 SINGLE n 1.457 0.0200 1.457 0.0200 -45Z C16 C17 DOUBLE y 1.393 0.0100 1.393 0.0100 -45Z C15 C16 SINGLE y 1.379 0.0100 1.379 0.0100 -45Z C11 F SINGLE n 1.355 0.0107 1.355 0.0107 -45Z C18 C17 SINGLE y 1.390 0.0111 1.390 0.0111 -45Z C14 C15 DOUBLE y 1.388 0.0123 1.388 0.0123 -45Z C10 C11 SINGLE y 1.367 0.0111 1.367 0.0111 -45Z C11 C12 DOUBLE y 1.375 0.0100 1.375 0.0100 -45Z C9 C10 DOUBLE y 1.383 0.0100 1.383 0.0100 -45Z N2 O1 SINGLE n 1.221 0.0162 1.221 0.0162 -45Z C12 C13 SINGLE y 1.387 0.0131 1.387 0.0131 -45Z C19 C18 DOUBLE y 1.390 0.0116 1.390 0.0116 -45Z N2 O2 DOUBLE n 1.221 0.0162 1.221 0.0162 -45Z C4 N2 SINGLE n 1.457 0.0200 1.457 0.0200 -45Z C14 C19 SINGLE y 1.402 0.0131 1.402 0.0131 -45Z O4 C14 SINGLE n 1.391 0.0127 1.391 0.0127 -45Z C8 C9 SINGLE y 1.372 0.0100 1.372 0.0100 -45Z C4 C5 DOUBLE y 1.393 0.0100 1.393 0.0100 -45Z C3 C4 SINGLE y 1.390 0.0111 1.390 0.0111 -45Z C5 C6 SINGLE y 1.379 0.0100 1.379 0.0100 -45Z C8 C13 DOUBLE y 1.390 0.0109 1.390 0.0109 -45Z C13 O4 SINGLE n 1.388 0.0126 1.388 0.0126 -45Z C19 C20 SINGLE n 1.438 0.0100 1.438 0.0100 -45Z C2 C3 DOUBLE y 1.390 0.0116 1.390 0.0116 -45Z O3 C8 SINGLE n 1.389 0.0100 1.389 0.0100 -45Z C6 C7 DOUBLE y 1.388 0.0123 1.388 0.0123 -45Z C2 C7 SINGLE y 1.402 0.0131 1.402 0.0131 -45Z C1 C2 SINGLE n 1.438 0.0100 1.438 0.0100 -45Z C7 O3 SINGLE n 1.391 0.0127 1.391 0.0127 -45Z N1 C1 TRIPLE n 1.149 0.0200 1.149 0.0200 -45Z C20 N4 TRIPLE n 1.149 0.0200 1.149 0.0200 -45Z C3 H1 SINGLE n 1.082 0.0130 0.942 0.0155 -45Z C5 H2 SINGLE n 1.082 0.0130 0.941 0.0200 -45Z C6 H3 SINGLE n 1.082 0.0130 0.942 0.0170 -45Z C9 H4 SINGLE n 1.082 0.0130 0.942 0.0170 -45Z C10 H5 SINGLE n 1.082 0.0130 0.942 0.0131 -45Z C12 H6 SINGLE n 1.082 0.0130 0.943 0.0167 -45Z C18 H7 SINGLE n 1.082 0.0130 0.942 0.0155 -45Z C15 H8 SINGLE n 1.082 0.0130 0.942 0.0170 -45Z C16 H9 SINGLE n 1.082 0.0130 0.941 0.0200 +45Z N3 O6 SINGLE n 1.222 0.0124 1.222 0.0124 +45Z N3 O5 DOUBLE n 1.222 0.0124 1.222 0.0124 +45Z C17 N3 SINGLE n 1.461 0.0133 1.461 0.0133 +45Z C16 C17 DOUBLE y 1.379 0.0110 1.379 0.0110 +45Z C15 C16 SINGLE y 1.382 0.0107 1.382 0.0107 +45Z C11 F SINGLE n 1.360 0.0100 1.360 0.0100 +45Z C18 C17 SINGLE y 1.380 0.0100 1.380 0.0100 +45Z C14 C15 DOUBLE y 1.383 0.0100 1.383 0.0100 +45Z C10 C11 SINGLE y 1.368 0.0119 1.368 0.0119 +45Z C11 C12 DOUBLE y 1.372 0.0100 1.372 0.0100 +45Z C9 C10 DOUBLE y 1.383 0.0100 1.383 0.0100 +45Z N2 O1 SINGLE n 1.222 0.0124 1.222 0.0124 +45Z C12 C13 SINGLE y 1.376 0.0130 1.376 0.0130 +45Z C19 C18 DOUBLE y 1.390 0.0100 1.390 0.0100 +45Z N2 O2 DOUBLE n 1.222 0.0124 1.222 0.0124 +45Z C4 N2 SINGLE n 1.461 0.0133 1.461 0.0133 +45Z C14 C19 SINGLE y 1.390 0.0100 1.390 0.0100 +45Z O4 C14 SINGLE n 1.390 0.0119 1.390 0.0119 +45Z C8 C9 SINGLE y 1.373 0.0138 1.373 0.0138 +45Z C4 C5 DOUBLE y 1.379 0.0110 1.379 0.0110 +45Z C3 C4 SINGLE y 1.380 0.0100 1.380 0.0100 +45Z C5 C6 SINGLE y 1.382 0.0107 1.382 0.0107 +45Z C8 C13 DOUBLE y 1.396 0.0100 1.396 0.0100 +45Z C13 O4 SINGLE n 1.388 0.0154 1.388 0.0154 +45Z C19 C20 SINGLE n 1.436 0.0100 1.436 0.0100 +45Z C2 C3 DOUBLE y 1.390 0.0100 1.390 0.0100 +45Z O3 C8 SINGLE n 1.394 0.0100 1.394 0.0100 +45Z C6 C7 DOUBLE y 1.383 0.0100 1.383 0.0100 +45Z C2 C7 SINGLE y 1.390 0.0100 1.390 0.0100 +45Z C1 C2 SINGLE n 1.436 0.0100 1.436 0.0100 +45Z C7 O3 SINGLE n 1.390 0.0119 1.390 0.0119 +45Z N1 C1 TRIPLE n 1.143 0.0104 1.143 0.0104 +45Z C20 N4 TRIPLE n 1.143 0.0104 1.143 0.0104 +45Z C3 H1 SINGLE n 1.085 0.0150 0.941 0.0176 +45Z C5 H2 SINGLE n 1.085 0.0150 0.942 0.0165 +45Z C6 H3 SINGLE n 1.085 0.0150 0.937 0.0106 +45Z C9 H4 SINGLE n 1.085 0.0150 0.942 0.0182 +45Z C10 H5 SINGLE n 1.085 0.0150 0.941 0.0128 +45Z C12 H6 SINGLE n 1.085 0.0150 0.941 0.0140 +45Z C18 H7 SINGLE n 1.085 0.0150 0.941 0.0176 +45Z C15 H8 SINGLE n 1.085 0.0150 0.937 0.0106 +45Z C16 H9 SINGLE n 1.085 0.0150 0.942 0.0165 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -120,70 +166,71 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -45Z C2 C1 N1 177.968 1.50 -45Z C3 C2 C7 119.221 1.50 -45Z C3 C2 C1 120.714 1.50 -45Z C7 C2 C1 120.066 1.50 -45Z C4 C3 C2 119.992 1.50 -45Z C4 C3 H1 120.317 1.50 -45Z C2 C3 H1 119.691 1.50 -45Z N2 C4 C5 118.966 1.50 -45Z N2 C4 C3 118.736 1.50 -45Z C5 C4 C3 122.298 1.50 -45Z O1 N2 O2 123.486 1.50 -45Z O1 N2 C4 118.257 1.50 -45Z O2 N2 C4 118.257 1.50 -45Z C4 C5 C6 118.977 1.50 -45Z C4 C5 H2 120.872 1.50 -45Z C6 C5 H2 120.151 1.50 -45Z C5 C6 C7 119.930 1.50 -45Z C5 C6 H3 119.926 1.50 -45Z C7 C6 H3 120.144 1.50 -45Z C6 C7 C2 119.582 1.50 -45Z C6 C7 O3 120.877 2.24 -45Z C2 C7 O3 119.541 2.02 -45Z C8 O3 C7 118.469 2.57 -45Z C9 C8 C13 119.756 1.50 -45Z C9 C8 O3 122.014 2.43 -45Z C13 C8 O3 118.230 2.35 -45Z C10 C9 C8 120.078 1.50 -45Z C10 C9 H4 120.096 1.50 -45Z C8 C9 H4 119.825 1.50 -45Z C11 C10 C9 118.715 1.50 -45Z C11 C10 H5 120.717 1.50 -45Z C9 C10 H5 120.567 1.50 -45Z F C11 C10 118.686 1.50 -45Z F C11 C12 117.889 1.50 -45Z C10 C11 C12 123.424 1.50 -45Z C11 C12 C13 118.271 1.50 -45Z C11 C12 H6 121.525 1.50 -45Z C13 C12 H6 120.204 1.50 -45Z C12 C13 C8 119.756 1.50 -45Z C12 C13 O4 120.801 3.00 -45Z C8 C13 O4 119.443 2.35 -45Z C14 O4 C13 118.469 2.57 -45Z C15 C14 C19 119.582 1.50 -45Z C15 C14 O4 120.877 2.24 -45Z C19 C14 O4 119.541 2.02 -45Z C18 C19 C14 119.221 1.50 -45Z C18 C19 C20 120.714 1.50 -45Z C14 C19 C20 120.066 1.50 -45Z C19 C20 N4 177.968 1.50 -45Z C17 C18 C19 119.992 1.50 -45Z C17 C18 H7 120.317 1.50 -45Z C19 C18 H7 119.691 1.50 -45Z C16 C15 C14 119.930 1.50 -45Z C16 C15 H8 119.926 1.50 -45Z C14 C15 H8 120.144 1.50 -45Z C17 C16 C15 118.977 1.50 -45Z C17 C16 H9 120.872 1.50 -45Z C15 C16 H9 120.151 1.50 -45Z N3 C17 C16 118.966 1.50 -45Z N3 C17 C18 118.736 1.50 -45Z C16 C17 C18 122.298 1.50 -45Z O6 N3 O5 123.486 1.50 -45Z O6 N3 C17 118.257 1.50 -45Z O5 N3 C17 118.257 1.50 +45Z C2 C1 N1 180.000 3.00 +45Z C3 C2 C7 119.505 1.50 +45Z C3 C2 C1 120.358 1.50 +45Z C7 C2 C1 120.137 1.50 +45Z C4 C3 C2 119.539 2.36 +45Z C4 C3 H1 120.544 1.50 +45Z C2 C3 H1 119.916 1.50 +45Z N2 C4 C5 118.943 1.50 +45Z N2 C4 C3 118.709 1.50 +45Z C5 C4 C3 122.347 1.50 +45Z O1 N2 O2 123.504 1.50 +45Z O1 N2 C4 118.248 1.50 +45Z O2 N2 C4 118.248 1.50 +45Z C4 C5 C6 118.997 1.50 +45Z C4 C5 H2 120.879 1.50 +45Z C6 C5 H2 120.124 1.50 +45Z C5 C6 C7 119.891 1.50 +45Z C5 C6 H3 120.035 1.50 +45Z C7 C6 H3 120.074 1.50 +45Z C6 C7 C2 119.721 1.50 +45Z C6 C7 O3 122.125 3.00 +45Z C2 C7 O3 118.154 2.11 +45Z C8 O3 C7 118.073 3.00 +45Z C9 C8 C13 119.711 1.50 +45Z C9 C8 O3 122.429 3.00 +45Z C13 C8 O3 117.860 3.00 +45Z C10 C9 C8 119.987 1.50 +45Z C10 C9 H4 120.023 1.50 +45Z C8 C9 H4 119.990 1.50 +45Z C11 C10 C9 118.620 1.50 +45Z C11 C10 H5 120.734 1.50 +45Z C9 C10 H5 120.646 1.50 +45Z F C11 C10 118.571 1.50 +45Z F C11 C12 117.861 1.50 +45Z C10 C11 C12 123.568 1.50 +45Z C11 C12 C13 118.403 1.50 +45Z C11 C12 H6 121.401 1.50 +45Z C13 C12 H6 120.197 1.50 +45Z C12 C13 C8 119.711 1.50 +45Z C12 C13 O4 121.441 3.00 +45Z C8 C13 O4 118.847 3.00 +45Z C14 O4 C13 118.073 3.00 +45Z C15 C14 C19 119.721 1.50 +45Z C15 C14 O4 122.125 3.00 +45Z C19 C14 O4 118.154 2.11 +45Z C18 C19 C14 119.505 1.50 +45Z C18 C19 C20 120.358 1.50 +45Z C14 C19 C20 120.137 1.50 +45Z C19 C20 N4 180.000 3.00 +45Z C17 C18 C19 119.539 2.36 +45Z C17 C18 H7 120.544 1.50 +45Z C19 C18 H7 119.916 1.50 +45Z C16 C15 C14 119.891 1.50 +45Z C16 C15 H8 120.035 1.50 +45Z C14 C15 H8 120.074 1.50 +45Z C17 C16 C15 118.997 1.50 +45Z C17 C16 H9 120.879 1.50 +45Z C15 C16 H9 120.124 1.50 +45Z N3 C17 C16 118.943 1.50 +45Z N3 C17 C18 118.709 1.50 +45Z C16 C17 C18 122.347 1.50 +45Z O6 N3 O5 123.504 1.50 +45Z O6 N3 C17 118.248 1.50 +45Z O5 N3 C17 118.248 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -194,100 +241,125 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -45Z sp2_sp2_15 C6 C7 O3 C8 180.000 5.0 2 -45Z sp2_sp2_13 C9 C8 O3 C7 180.000 5.0 2 -45Z const_sp2_sp2_3 O3 C8 C9 C10 180.000 5.0 2 -45Z const_68 O4 C13 C8 O3 0.000 10.0 2 -45Z const_sp2_sp2_5 C11 C10 C9 C8 0.000 5.0 2 -45Z const_10 C9 C10 C11 F 180.000 10.0 2 -45Z const_15 F C11 C12 C13 180.000 10.0 2 -45Z const_18 C11 C12 C13 O4 180.000 10.0 2 -45Z sp2_sp2_11 C12 C13 O4 C14 180.000 5.0 2 -45Z sp2_sp2_9 C15 C14 O4 C13 180.000 5.0 2 -45Z other_tor_3 N1 C1 C2 C3 90.000 10.0 1 -45Z const_64 O4 C14 C19 C20 0.000 10.0 2 -45Z const_23 O4 C14 C15 C16 180.000 10.0 2 -45Z other_tor_1 N4 C20 C19 C18 90.000 10.0 1 -45Z const_38 C17 C18 C19 C20 180.000 10.0 2 -45Z const_35 N3 C17 C18 C19 180.000 10.0 2 -45Z const_25 C14 C15 C16 C17 0.000 10.0 2 -45Z const_30 C15 C16 C17 N3 180.000 10.0 2 -45Z sp2_sp2_1 C16 C17 N3 O6 180.000 5.0 2 -45Z const_72 C1 C2 C7 O3 0.000 10.0 2 -45Z const_43 C1 C2 C3 C4 180.000 10.0 2 -45Z const_46 C2 C3 C4 N2 180.000 10.0 2 -45Z sp2_sp2_5 C5 C4 N2 O1 180.000 5.0 2 -45Z const_51 N2 C4 C5 C6 180.000 10.0 2 -45Z const_53 C4 C5 C6 C7 0.000 10.0 2 -45Z const_58 C5 C6 C7 O3 180.000 10.0 2 +45Z sp2_sp2_1 C6 C7 O3 C8 180.000 5.0 2 +45Z sp2_sp2_2 C9 C8 O3 C7 180.000 5.0 2 +45Z const_0 O3 C8 C9 C10 180.000 0.0 1 +45Z const_1 O4 C13 C8 O3 0.000 0.0 1 +45Z const_2 C11 C10 C9 C8 0.000 0.0 1 +45Z const_3 C9 C10 C11 F 180.000 0.0 1 +45Z const_4 F C11 C12 C13 180.000 0.0 1 +45Z const_5 C11 C12 C13 O4 180.000 0.0 1 +45Z sp2_sp2_3 C12 C13 O4 C14 180.000 5.0 2 +45Z sp2_sp2_4 C15 C14 O4 C13 180.000 5.0 2 +45Z const_6 O4 C14 C19 C20 0.000 0.0 1 +45Z const_7 O4 C14 C15 C16 180.000 0.0 1 +45Z const_8 C17 C18 C19 C20 180.000 0.0 1 +45Z const_9 N3 C17 C18 C19 180.000 0.0 1 +45Z const_10 C14 C15 C16 C17 0.000 0.0 1 +45Z const_11 C15 C16 C17 N3 180.000 0.0 1 +45Z sp2_sp2_5 C16 C17 N3 O6 180.000 5.0 2 +45Z const_12 C1 C2 C7 O3 0.000 0.0 1 +45Z const_13 C1 C2 C3 C4 180.000 0.0 1 +45Z const_14 C2 C3 C4 N2 180.000 0.0 1 +45Z sp2_sp2_6 C5 C4 N2 O1 180.000 5.0 2 +45Z const_15 N2 C4 C5 C6 180.000 0.0 1 +45Z const_16 C4 C5 C6 C7 0.000 0.0 1 +45Z const_17 C5 C6 C7 O3 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -45Z plan-1 C1 0.020 -45Z plan-1 C2 0.020 -45Z plan-1 C3 0.020 -45Z plan-1 C4 0.020 -45Z plan-1 C5 0.020 -45Z plan-1 C6 0.020 -45Z plan-1 C7 0.020 -45Z plan-1 H1 0.020 -45Z plan-1 H2 0.020 -45Z plan-1 H3 0.020 -45Z plan-1 N2 0.020 -45Z plan-1 O3 0.020 -45Z plan-2 C10 0.020 -45Z plan-2 C11 0.020 -45Z plan-2 C12 0.020 -45Z plan-2 C13 0.020 -45Z plan-2 C8 0.020 -45Z plan-2 C9 0.020 -45Z plan-2 F 0.020 -45Z plan-2 H4 0.020 -45Z plan-2 H5 0.020 -45Z plan-2 H6 0.020 -45Z plan-2 O3 0.020 -45Z plan-2 O4 0.020 -45Z plan-3 C14 0.020 -45Z plan-3 C15 0.020 -45Z plan-3 C16 0.020 -45Z plan-3 C17 0.020 -45Z plan-3 C18 0.020 -45Z plan-3 C19 0.020 -45Z plan-3 C20 0.020 -45Z plan-3 H7 0.020 -45Z plan-3 H8 0.020 -45Z plan-3 H9 0.020 -45Z plan-3 N3 0.020 -45Z plan-3 O4 0.020 -45Z plan-4 C4 0.020 -45Z plan-4 N2 0.020 -45Z plan-4 O1 0.020 -45Z plan-4 O2 0.020 -45Z plan-5 C17 0.020 -45Z plan-5 N3 0.020 -45Z plan-5 O5 0.020 -45Z plan-5 O6 0.020 +45Z plan-1 C1 0.020 +45Z plan-1 C2 0.020 +45Z plan-1 C3 0.020 +45Z plan-1 C4 0.020 +45Z plan-1 C5 0.020 +45Z plan-1 C6 0.020 +45Z plan-1 C7 0.020 +45Z plan-1 H1 0.020 +45Z plan-1 H2 0.020 +45Z plan-1 H3 0.020 +45Z plan-1 N2 0.020 +45Z plan-1 O3 0.020 +45Z plan-2 C10 0.020 +45Z plan-2 C11 0.020 +45Z plan-2 C12 0.020 +45Z plan-2 C13 0.020 +45Z plan-2 C8 0.020 +45Z plan-2 C9 0.020 +45Z plan-2 F 0.020 +45Z plan-2 H4 0.020 +45Z plan-2 H5 0.020 +45Z plan-2 H6 0.020 +45Z plan-2 O3 0.020 +45Z plan-2 O4 0.020 +45Z plan-3 C14 0.020 +45Z plan-3 C15 0.020 +45Z plan-3 C16 0.020 +45Z plan-3 C17 0.020 +45Z plan-3 C18 0.020 +45Z plan-3 C19 0.020 +45Z plan-3 C20 0.020 +45Z plan-3 H7 0.020 +45Z plan-3 H8 0.020 +45Z plan-3 H9 0.020 +45Z plan-3 N3 0.020 +45Z plan-3 O4 0.020 +45Z plan-4 C4 0.020 +45Z plan-4 N2 0.020 +45Z plan-4 O1 0.020 +45Z plan-4 O2 0.020 +45Z plan-5 C17 0.020 +45Z plan-5 N3 0.020 +45Z plan-5 O5 0.020 +45Z plan-5 O6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +45Z ring-1 C2 YES +45Z ring-1 C3 YES +45Z ring-1 C4 YES +45Z ring-1 C5 YES +45Z ring-1 C6 YES +45Z ring-1 C7 YES +45Z ring-2 C8 YES +45Z ring-2 C9 YES +45Z ring-2 C10 YES +45Z ring-2 C11 YES +45Z ring-2 C12 YES +45Z ring-2 C13 YES +45Z ring-3 C14 YES +45Z ring-3 C19 YES +45Z ring-3 C18 YES +45Z ring-3 C15 YES +45Z ring-3 C16 YES +45Z ring-3 C17 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -45Z SMILES ACDLabs 12.01 "[O-][N+](=O)c3ccc(Oc2ccc(F)cc2Oc1c(C#N)cc([N+]([O-])=O)cc1)c(C#N)c3" -45Z InChI InChI 1.03 InChI=1S/C20H9FN4O6/c21-14-1-4-19(30-17-5-2-15(24(26)27)7-12(17)10-22)20(9-14)31-18-6-3-16(25(28)29)8-13(18)11-23/h1-9H -45Z InChIKey InChI 1.03 QHKCESVLSJWHFS-UHFFFAOYSA-N -45Z SMILES_CANONICAL CACTVS 3.385 "[O-][N+](=O)c1ccc(Oc2ccc(F)cc2Oc3ccc(cc3C#N)[N+]([O-])=O)c(c1)C#N" -45Z SMILES CACTVS 3.385 "[O-][N+](=O)c1ccc(Oc2ccc(F)cc2Oc3ccc(cc3C#N)[N+]([O-])=O)c(c1)C#N" -45Z SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cc(c(cc1[N+](=O)[O-])C#N)Oc2ccc(cc2Oc3ccc(cc3C#N)[N+](=O)[O-])F -45Z SMILES "OpenEye OEToolkits" 1.9.2 c1cc(c(cc1[N+](=O)[O-])C#N)Oc2ccc(cc2Oc3ccc(cc3C#N)[N+](=O)[O-])F +45Z SMILES ACDLabs 12.01 "[O-][N+](=O)c3ccc(Oc2ccc(F)cc2Oc1c(C#N)cc([N+]([O-])=O)cc1)c(C#N)c3" +45Z InChI InChI 1.03 "InChI=1S/C20H9FN4O6/c21-14-1-4-19(30-17-5-2-15(24(26)27)7-12(17)10-22)20(9-14)31-18-6-3-16(25(28)29)8-13(18)11-23/h1-9H" +45Z InChIKey InChI 1.03 QHKCESVLSJWHFS-UHFFFAOYSA-N +45Z SMILES_CANONICAL CACTVS 3.385 "[O-][N+](=O)c1ccc(Oc2ccc(F)cc2Oc3ccc(cc3C#N)[N+]([O-])=O)c(c1)C#N" +45Z SMILES CACTVS 3.385 "[O-][N+](=O)c1ccc(Oc2ccc(F)cc2Oc3ccc(cc3C#N)[N+]([O-])=O)c(c1)C#N" +45Z SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1[N+](=O)[O-])C#N)Oc2ccc(cc2Oc3ccc(cc3C#N)[N+](=O)[O-])F" +45Z SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1[N+](=O)[O-])C#N)Oc2ccc(cc2Oc3ccc(cc3C#N)[N+](=O)[O-])F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -45Z acedrg 243 "dictionary generator" -45Z acedrg_database 11 "data source" -45Z rdkit 2017.03.2 "Chemoinformatics tool" -45Z refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +45Z acedrg 326 "dictionary generator" +45Z acedrg_database 12 "data source" +45Z rdkit 2023.03.3 "Chemoinformatics tool" +45Z servalcat 0.4.120 'optimization tool' diff --git a/4/46X.cif b/4/46X.cif index f199b5e1d..4c43a6215 100644 --- a/4/46X.cif +++ b/4/46X.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,78 +7,109 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -46X 46X 3-amino-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile NON-POLYMER 24 13 . -# +46X 46X "3-amino-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile" NON-POLYMER 24 13 . + data_comp_46X -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -46X C4 C CH2 0 26.745 1.588 60.608 -46X C5 C CR5 0 28.210 5.017 59.626 -46X C6 C CSP 0 27.720 6.091 60.407 -46X N1 N NR5 0 28.531 3.049 58.753 -46X C7 C CR5 0 29.215 5.091 58.682 -46X N2 N NR5 0 26.789 3.039 60.425 -46X N3 N NSP 0 27.289 6.995 60.972 -46X N4 N NH2 0 29.932 6.177 58.303 -46X N N NRD5 0 29.412 3.893 58.148 -46X C C CR5 0 27.781 3.697 59.659 -46X C3 C CH2 0 25.688 1.402 61.676 -46X C2 C CH2 0 24.780 2.587 61.527 -46X C1 C CH2 0 25.693 3.721 61.114 -46X H1 H H 0 26.490 1.136 59.777 -46X H2 H H 0 27.613 1.244 60.906 -46X H3 H H 0 28.499 2.191 58.536 -46X H4 H H 0 30.757 6.081 58.018 -46X H5 H H 0 29.570 6.978 58.343 -46X H6 H H 0 26.094 1.384 62.567 -46X H7 H H 0 25.196 0.567 61.536 -46X H8 H H 0 24.333 2.791 62.374 -46X H9 H H 0 24.101 2.421 60.842 -46X H10 H H 0 25.233 4.344 60.513 -46X H11 H H 0 26.021 4.213 61.896 +46X C4 C1 C CH2 0 27.314 1.561 60.805 +46X C5 C2 C CR5 0 27.708 5.222 59.439 +46X C6 C3 C CSP 0 26.608 6.109 59.608 +46X N1 N1 N NH1 0 29.114 3.523 59.405 +46X C7 C4 C CR5 0 28.904 5.602 58.824 +46X N2 N2 N NH0 0 26.973 2.947 60.472 +46X N3 N3 N NSP 0 25.725 6.821 59.744 +46X N4 N4 N NH2 0 29.245 6.795 58.301 +46X N N5 N N20 0 29.748 4.567 58.808 +46X C C5 C CR5 0 27.863 3.854 59.813 +46X C3 C6 C CH2 0 26.181 1.126 61.719 +46X C2 C7 C CH2 0 25.009 1.937 61.257 +46X C1 C8 C CH2 0 25.611 3.283 60.893 +46X H1 H1 H H 0 28.174 1.513 61.265 +46X H2 H2 H H 0 27.352 1.007 60.003 +46X H3 H3 H H 0 29.533 2.742 59.482 +46X H4 H4 H H 0 30.039 6.882 57.945 +46X H5 H5 H H 0 28.671 7.453 58.326 +46X H6 H6 H H 0 26.391 1.315 62.658 +46X H7 H7 H H 0 26.000 0.168 61.621 +46X H8 H8 H H 0 24.577 1.521 60.482 +46X H9 H9 H H 0 24.348 2.031 61.975 +46X H10 H10 H H 0 25.114 3.704 60.166 +46X H11 H11 H H 0 25.620 3.884 61.662 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +46X C4 C[5](N[5]C[5a]C[5])(C[5]C[5]HH)(H)2{1|C<3>,1|N<3>,4|H<1>} +46X C5 C[5a](C[5a]N[5a]N[5])(C[5a]N[5a]N)(CN){1|H<1>,2|C<4>} +46X C6 C(C[5a]C[5a]2)(N) +46X N1 N[5a](C[5a]C[5a]N[5])(N[5a]C[5a])(H){1|C<2>,1|N<3>,2|C<4>} +46X C7 C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NHH){1|H<1>,1|N<3>} +46X N2 N[5](C[5a]C[5a]N[5a])(C[5]C[5]HH)2{1|C<2>,1|C<3>,1|N<2>,5|H<1>} +46X N3 N(CC[5a]) +46X N4 N(C[5a]C[5a]N[5a])(H)2 +46X N N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<2>,1|N<3>} +46X C C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(N[5]C[5]2){1|N<3>,2|C<4>,4|H<1>} +46X C3 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,2|H<1>} +46X C2 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,2|H<1>} +46X C1 C[5](N[5]C[5a]C[5])(C[5]C[5]HH)(H)2{1|C<3>,1|N<3>,4|H<1>} +46X H1 H(C[5]C[5]N[5]H) +46X H2 H(C[5]C[5]N[5]H) +46X H3 H(N[5a]C[5a]N[5a]) +46X H4 H(NC[5a]H) +46X H5 H(NC[5a]H) +46X H6 H(C[5]C[5]2H) +46X H7 H(C[5]C[5]2H) +46X H8 H(C[5]C[5]2H) +46X H9 H(C[5]C[5]2H) +46X H10 H(C[5]C[5]N[5]H) +46X H11 H(C[5]C[5]N[5]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -46X C7 N4 SINGLE n 1.355 0.0109 1.355 0.0109 -46X C7 N DOUBLE y 1.325 0.0100 1.325 0.0100 -46X C5 C7 SINGLE y 1.385 0.0200 1.385 0.0200 -46X N1 N SINGLE y 1.358 0.0125 1.358 0.0125 -46X N1 C SINGLE y 1.342 0.0116 1.342 0.0116 -46X C5 C6 SINGLE n 1.415 0.0100 1.415 0.0100 -46X C5 C DOUBLE y 1.389 0.0159 1.389 0.0159 -46X C6 N3 TRIPLE n 1.149 0.0200 1.149 0.0200 -46X N2 C SINGLE n 1.412 0.0100 1.412 0.0100 -46X C4 N2 SINGLE n 1.463 0.0100 1.463 0.0100 -46X N2 C1 SINGLE n 1.463 0.0100 1.463 0.0100 -46X C4 C3 SINGLE n 1.513 0.0154 1.513 0.0154 -46X C2 C1 SINGLE n 1.513 0.0154 1.513 0.0154 -46X C3 C2 SINGLE n 1.500 0.0200 1.500 0.0200 -46X C4 H1 SINGLE n 1.089 0.0100 0.980 0.0135 -46X C4 H2 SINGLE n 1.089 0.0100 0.980 0.0135 -46X N1 H3 SINGLE n 1.016 0.0100 0.886 0.0200 -46X N4 H4 SINGLE n 1.016 0.0100 0.879 0.0200 -46X N4 H5 SINGLE n 1.016 0.0100 0.879 0.0200 -46X C3 H6 SINGLE n 1.089 0.0100 0.979 0.0132 -46X C3 H7 SINGLE n 1.089 0.0100 0.979 0.0132 -46X C2 H8 SINGLE n 1.089 0.0100 0.979 0.0132 -46X C2 H9 SINGLE n 1.089 0.0100 0.979 0.0132 -46X C1 H10 SINGLE n 1.089 0.0100 0.980 0.0135 -46X C1 H11 SINGLE n 1.089 0.0100 0.980 0.0135 +46X C7 N4 SINGLE n 1.343 0.0153 1.343 0.0153 +46X C7 N DOUBLE y 1.334 0.0149 1.334 0.0149 +46X C5 C7 SINGLE y 1.399 0.0140 1.399 0.0140 +46X N1 N SINGLE y 1.349 0.0200 1.349 0.0200 +46X N1 C SINGLE y 1.352 0.0100 1.352 0.0100 +46X C5 C6 SINGLE n 1.422 0.0102 1.422 0.0102 +46X C5 C DOUBLE y 1.417 0.0200 1.417 0.0200 +46X C6 N3 TRIPLE n 1.142 0.0107 1.142 0.0107 +46X N2 C SINGLE n 1.390 0.0200 1.390 0.0200 +46X C4 N2 SINGLE n 1.462 0.0100 1.462 0.0100 +46X N2 C1 SINGLE n 1.462 0.0100 1.462 0.0100 +46X C4 C3 SINGLE n 1.519 0.0100 1.519 0.0100 +46X C2 C1 SINGLE n 1.519 0.0100 1.519 0.0100 +46X C3 C2 SINGLE n 1.498 0.0200 1.498 0.0200 +46X C4 H1 SINGLE n 1.092 0.0100 0.976 0.0100 +46X C4 H2 SINGLE n 1.092 0.0100 0.976 0.0100 +46X N1 H3 SINGLE n 1.013 0.0120 0.890 0.0200 +46X N4 H4 SINGLE n 1.013 0.0120 0.874 0.0200 +46X N4 H5 SINGLE n 1.013 0.0120 0.874 0.0200 +46X C3 H6 SINGLE n 1.092 0.0100 0.980 0.0127 +46X C3 H7 SINGLE n 1.092 0.0100 0.980 0.0127 +46X C2 H8 SINGLE n 1.092 0.0100 0.980 0.0127 +46X C2 H9 SINGLE n 1.092 0.0100 0.980 0.0127 +46X C1 H10 SINGLE n 1.092 0.0100 0.976 0.0100 +46X C1 H11 SINGLE n 1.092 0.0100 0.976 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -87,50 +117,51 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -46X N2 C4 C3 103.376 1.50 -46X N2 C4 H1 111.059 1.50 -46X N2 C4 H2 111.059 1.50 -46X C3 C4 H1 111.145 1.50 -46X C3 C4 H2 111.145 1.50 -46X H1 C4 H2 109.083 1.50 -46X C7 C5 C6 126.822 3.00 -46X C7 C5 C 107.832 2.27 -46X C6 C5 C 125.346 2.00 -46X C5 C6 N3 178.257 1.50 -46X N N1 C 110.409 1.50 -46X N N1 H3 122.278 3.00 -46X C N1 H3 127.313 3.00 -46X N4 C7 N 122.629 2.14 -46X N4 C7 C5 128.473 1.50 -46X N C7 C5 108.897 1.50 -46X C N2 C4 123.363 2.85 -46X C N2 C1 123.363 2.85 -46X C4 N2 C1 113.274 1.50 -46X C7 N4 H4 119.959 1.50 -46X C7 N4 H5 119.959 1.50 -46X H4 N4 H5 120.083 1.50 -46X C7 N N1 104.957 1.50 -46X N1 C C5 107.905 2.30 -46X N1 C N2 122.130 3.00 -46X C5 C N2 129.965 3.00 -46X C4 C3 C2 104.494 1.99 -46X C4 C3 H6 110.805 1.50 -46X C4 C3 H7 110.805 1.50 -46X C2 C3 H6 110.800 1.50 -46X C2 C3 H7 110.800 1.50 -46X H6 C3 H7 108.899 1.50 -46X C1 C2 C3 104.494 1.99 -46X C1 C2 H8 110.805 1.50 -46X C1 C2 H9 110.805 1.50 -46X C3 C2 H8 110.800 1.50 -46X C3 C2 H9 110.800 1.50 -46X H8 C2 H9 108.899 1.50 -46X N2 C1 C2 103.376 1.50 -46X N2 C1 H10 111.059 1.50 -46X N2 C1 H11 111.059 1.50 -46X C2 C1 H10 111.145 1.50 -46X C2 C1 H11 111.145 1.50 -46X H10 C1 H11 109.083 1.50 +46X N2 C4 C3 102.935 1.50 +46X N2 C4 H1 111.178 1.50 +46X N2 C4 H2 111.178 1.50 +46X C3 C4 H1 111.200 1.50 +46X C3 C4 H2 111.200 1.50 +46X H1 C4 H2 109.137 1.50 +46X C7 C5 C6 124.307 3.00 +46X C7 C5 C 109.327 3.00 +46X C6 C5 C 126.366 3.00 +46X C5 C6 N3 180.000 3.00 +46X N N1 C 110.161 1.50 +46X N N1 H3 122.376 3.00 +46X C N1 H3 127.463 3.00 +46X N4 C7 N 121.947 1.50 +46X N4 C7 C5 128.875 3.00 +46X N C7 C5 109.177 3.00 +46X C N2 C4 123.418 3.00 +46X C N2 C1 123.418 3.00 +46X C4 N2 C1 113.163 1.50 +46X C7 N4 H4 118.477 3.00 +46X C7 N4 H5 118.477 3.00 +46X H4 N4 H5 123.046 3.00 +46X C7 N N1 104.795 1.50 +46X N1 C C5 106.540 1.50 +46X N1 C N2 123.965 3.00 +46X C5 C N2 129.495 3.00 +46X C4 C3 C2 103.717 1.50 +46X C4 C3 H6 111.017 1.50 +46X C4 C3 H7 111.017 1.50 +46X C2 C3 H6 110.771 1.50 +46X C2 C3 H7 110.771 1.50 +46X H6 C3 H7 108.871 1.50 +46X C1 C2 C3 103.717 1.50 +46X C1 C2 H8 111.017 1.50 +46X C1 C2 H9 111.017 1.50 +46X C3 C2 H8 110.771 1.50 +46X C3 C2 H9 110.771 1.50 +46X H8 C2 H9 108.871 1.50 +46X N2 C1 C2 102.935 1.50 +46X N2 C1 H10 111.178 1.50 +46X N2 C1 H11 111.178 1.50 +46X C2 C1 H10 111.200 1.50 +46X C2 C1 H11 111.200 1.50 +46X H10 C1 H11 109.137 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -141,60 +172,78 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -46X sp3_sp3_19 C2 C3 C4 N2 180.000 10.0 3 -46X sp2_sp3_4 C N2 C4 C3 180.000 10.0 6 -46X sp3_sp3_10 C1 C2 C3 C4 -60.000 10.0 3 -46X sp3_sp3_1 N2 C1 C2 C3 60.000 10.0 3 -46X other_tor_1 N3 C6 C5 C7 90.000 10.0 1 -46X const_sp2_sp2_4 C6 C5 C7 N4 0.000 5.0 2 -46X const_14 N1 C C5 C6 180.000 10.0 2 -46X const_sp2_sp2_7 C7 N N1 C 0.000 5.0 2 -46X const_sp2_sp2_9 C5 C N1 N 0.000 5.0 2 -46X sp2_sp2_3 N C7 N4 H4 0.000 5.0 2 -46X const_sp2_sp2_6 N4 C7 N N1 180.000 5.0 2 -46X sp2_sp3_10 C N2 C1 C2 180.000 10.0 6 -46X sp2_sp2_5 N1 C N2 C4 180.000 5.0 2 +46X sp3_sp3_1 C2 C3 C4 N2 180.000 10.0 3 +46X sp2_sp3_1 C N2 C4 C3 180.000 20.0 6 +46X sp3_sp3_2 C1 C2 C3 C4 -60.000 10.0 3 +46X sp3_sp3_3 N2 C1 C2 C3 60.000 10.0 3 +46X const_0 C6 C5 C7 N4 0.000 0.0 1 +46X const_1 N1 C C5 C6 180.000 0.0 1 +46X const_2 C7 N N1 C 0.000 0.0 1 +46X const_3 C5 C N1 N 0.000 0.0 1 +46X sp2_sp2_1 N C7 N4 H4 0.000 5.0 2 +46X const_4 N4 C7 N N1 180.000 0.0 1 +46X sp2_sp3_2 C N2 C1 C2 180.000 20.0 6 +46X sp2_sp2_2 N1 C N2 C4 180.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -46X plan-1 C 0.020 -46X plan-1 C5 0.020 -46X plan-1 C6 0.020 -46X plan-1 C7 0.020 -46X plan-1 H3 0.020 -46X plan-1 N 0.020 -46X plan-1 N1 0.020 -46X plan-1 N2 0.020 -46X plan-1 N4 0.020 -46X plan-2 C 0.020 -46X plan-2 C1 0.020 -46X plan-2 C4 0.020 -46X plan-2 N2 0.020 -46X plan-3 C7 0.020 -46X plan-3 H4 0.020 -46X plan-3 H5 0.020 -46X plan-3 N4 0.020 +46X plan-1 C 0.020 +46X plan-1 C5 0.020 +46X plan-1 C6 0.020 +46X plan-1 C7 0.020 +46X plan-1 H3 0.020 +46X plan-1 N 0.020 +46X plan-1 N1 0.020 +46X plan-1 N2 0.020 +46X plan-1 N4 0.020 +46X plan-2 C 0.020 +46X plan-2 C1 0.020 +46X plan-2 C4 0.020 +46X plan-2 N2 0.020 +46X plan-3 C7 0.020 +46X plan-3 H4 0.020 +46X plan-3 H5 0.020 +46X plan-3 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +46X ring-1 C4 NO +46X ring-1 N2 NO +46X ring-1 C3 NO +46X ring-1 C2 NO +46X ring-1 C1 NO +46X ring-2 C5 YES +46X ring-2 N1 YES +46X ring-2 C7 YES +46X ring-2 N YES +46X ring-2 C YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -46X SMILES ACDLabs 12.01 N#Cc2c(N1CCCC1)nnc2N -46X InChI InChI 1.03 InChI=1S/C8H11N5/c9-5-6-7(10)11-12-8(6)13-3-1-2-4-13/h1-4H2,(H3,10,11,12) -46X InChIKey InChI 1.03 RQDSNKYYHIZWJX-UHFFFAOYSA-N -46X SMILES_CANONICAL CACTVS 3.385 Nc1n[nH]c(N2CCCC2)c1C#N -46X SMILES CACTVS 3.385 Nc1n[nH]c(N2CCCC2)c1C#N -46X SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 C1CCN(C1)c2c(c(n[nH]2)N)C#N -46X SMILES "OpenEye OEToolkits" 1.9.2 C1CCN(C1)c2c(c(n[nH]2)N)C#N +46X SMILES ACDLabs 12.01 "N#Cc2c(N1CCCC1)nnc2N" +46X InChI InChI 1.03 "InChI=1S/C8H11N5/c9-5-6-7(10)11-12-8(6)13-3-1-2-4-13/h1-4H2,(H3,10,11,12)" +46X InChIKey InChI 1.03 RQDSNKYYHIZWJX-UHFFFAOYSA-N +46X SMILES_CANONICAL CACTVS 3.385 "Nc1n[nH]c(N2CCCC2)c1C#N" +46X SMILES CACTVS 3.385 "Nc1n[nH]c(N2CCCC2)c1C#N" +46X SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1CCN(C1)c2c(c(n[nH]2)N)C#N" +46X SMILES "OpenEye OEToolkits" 1.9.2 "C1CCN(C1)c2c(c(n[nH]2)N)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -46X acedrg 243 "dictionary generator" -46X acedrg_database 11 "data source" -46X rdkit 2017.03.2 "Chemoinformatics tool" -46X refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +46X acedrg 326 "dictionary generator" +46X acedrg_database 12 "data source" +46X rdkit 2023.03.3 "Chemoinformatics tool" +46X servalcat 0.4.120 'optimization tool' diff --git a/4/46Y.cif b/4/46Y.cif index 1ffc5c87d..a7084ebe2 100644 --- a/4/46Y.cif +++ b/4/46Y.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,114 +7,163 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -46Y 46Y 4,6-dimethyl-2-{[3-(morpholin-4-yl)propyl]amino}pyridine-3-carbonitrile NON-POLYMER 42 20 . -# +46Y 46Y "4,6-dimethyl-2-{[3-(morpholin-4-yl)propyl]amino}pyridine-3-carbonitrile" NON-POLYMER 42 20 . + data_comp_46Y -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -46Y C4 C CR6 0 -2.324 -0.186 0.433 -46Y C5 C CR6 0 -3.288 0.789 0.063 -46Y C6 C CSP 0 -2.888 2.161 -0.132 -46Y N2 N NH1 0 -1.028 0.139 0.612 -46Y C14 C CH3 0 -4.269 -3.299 0.679 -46Y C1 C CR6 0 -4.625 0.399 -0.110 -46Y C C CH3 0 -5.691 1.393 -0.503 -46Y N N NRD6 0 -2.681 -1.469 0.618 -46Y C3 C CR6 0 -3.967 -1.847 0.452 -46Y C2 C CR16 0 -4.953 -0.940 0.091 -46Y N1 N NSP 0 -2.599 3.269 -0.245 -46Y C7 C CH2 0 0.068 -0.480 -0.117 -46Y C8 C CH2 0 1.417 0.171 0.164 -46Y C9 C CH2 0 2.589 -0.790 0.029 -46Y N3 N NT 0 3.882 -0.127 -0.213 -46Y C11 C CH2 0 4.907 -1.083 -0.653 -46Y C12 C CH2 0 6.212 -0.375 -0.917 -46Y O1 O O2 0 6.670 0.333 0.229 -46Y C15 C CH2 0 5.689 1.264 0.669 -46Y C16 C CH2 0 4.374 0.591 0.971 -46Y H4 H H 0 -0.840 0.753 1.214 -46Y H6 H H 0 -5.223 -3.416 0.816 -46Y H7 H H 0 -3.790 -3.612 1.464 -46Y H8 H H 0 -3.990 -3.814 -0.095 -46Y H9 H H 0 -6.549 0.944 -0.576 -46Y H10 H H 0 -5.464 1.792 -1.359 -46Y H11 H H 0 -5.750 2.089 0.171 -46Y H12 H H 0 -5.845 -1.226 -0.020 -46Y H1 H H 0 -0.118 -0.424 -1.077 -46Y H2 H H 0 0.113 -1.427 0.125 -46Y H3 H H 0 1.410 0.539 1.071 -46Y H5 H H 0 1.539 0.919 -0.456 -46Y H13 H H 0 2.407 -1.404 -0.710 -46Y H14 H H 0 2.659 -1.322 0.845 -46Y H15 H H 0 5.038 -1.766 0.042 -46Y H16 H H 0 4.608 -1.533 -1.474 -46Y H17 H H 0 6.095 0.252 -1.658 -46Y H18 H H 0 6.888 -1.032 -1.178 -46Y H19 H H 0 5.554 1.942 -0.023 -46Y H20 H H 0 6.013 1.714 1.475 -46Y H21 H H 0 4.491 -0.042 1.714 -46Y H22 H H 0 3.718 1.269 1.246 +46Y C4 C4 C CR6 0 -2.374 -0.104 -0.091 +46Y C5 C5 C CR6 0 -3.404 0.862 -0.260 +46Y C6 C6 C CSP 0 -3.070 2.242 -0.482 +46Y N2 N2 N NH1 0 -1.060 0.220 -0.124 +46Y C14 C14 C CH3 0 -4.245 -3.231 0.405 +46Y C1 C1 C CR6 0 -4.743 0.480 -0.211 +46Y C C C CH3 0 -5.851 1.489 -0.392 +46Y N N N N20 0 -2.692 -1.392 0.123 +46Y C3 C3 C CR6 0 -3.984 -1.770 0.170 +46Y C2 C2 C CR16 0 -5.015 -0.866 0.006 +46Y N1 N1 N NSP 0 -2.803 3.340 -0.657 +46Y C7 C7 C CH2 0 0.089 -0.655 0.093 +46Y C8 C8 C CH2 0 1.443 -0.036 -0.250 +46Y C9 C9 C CH2 0 2.657 -0.850 0.182 +46Y N3 N3 N N30 0 3.950 -0.182 -0.081 +46Y C11 C11 C CH2 0 5.000 -1.065 -0.659 +46Y C12 C12 C CH2 0 6.235 -0.272 -1.016 +46Y O1 O1 O O2 0 6.729 0.487 0.094 +46Y C15 C15 C CH2 0 5.741 1.350 0.667 +46Y C16 C16 C CH2 0 4.493 0.599 1.067 +46Y H4 H4 H H 0 -0.865 1.056 -0.294 +46Y H6 H6 H H 0 -5.058 -3.341 0.921 +46Y H7 H7 H H 0 -3.504 -3.621 0.894 +46Y H8 H8 H H 0 -4.341 -3.684 -0.446 +46Y H9 H9 H H 0 -6.714 1.040 -0.380 +46Y H10 H10 H H 0 -5.745 1.944 -1.244 +46Y H11 H11 H H 0 -5.820 2.141 0.328 +46Y H12 H12 H H 0 -5.908 -1.162 0.045 +46Y H1 H1 H H 0 -0.028 -1.468 -0.449 +46Y H2 H2 H H 0 0.095 -0.928 1.039 +46Y H3 H3 H H 0 1.492 0.852 0.166 +46Y H5 H5 H H 0 1.483 0.099 -1.223 +46Y H13 H13 H H 0 2.631 -1.706 -0.292 +46Y H14 H14 H H 0 2.583 -1.045 1.139 +46Y H15 H15 H H 0 4.656 -1.501 -1.470 +46Y H16 H16 H H 0 5.237 -1.768 -0.015 +46Y H17 H17 H H 0 6.029 0.334 -1.763 +46Y H18 H18 H H 0 6.936 -0.890 -1.314 +46Y H19 H19 H H 0 5.505 2.054 0.022 +46Y H20 H20 H H 0 6.121 1.784 1.461 +46Y H21 H21 H H 0 3.818 1.242 1.378 +46Y H22 H22 H H 0 4.700 -0.005 1.814 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +46Y C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NCH){1|C<3>,2|C<4>} +46Y C5 C[6a](C[6a]C[6a]C)(C[6a]N[6a]N)(CN){1|C<3>,1|H<1>} +46Y C6 C(C[6a]C[6a]2)(N) +46Y N2 N(C[6a]C[6a]N[6a])(CCHH)(H) +46Y C14 C(C[6a]C[6a]N[6a])(H)3 +46Y C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<4>,1|N<2>,1|N<3>} +46Y C C(C[6a]C[6a]2)(H)3 +46Y N N[6a](C[6a]C[6a]C)(C[6a]C[6a]N){1|C<2>,1|C<3>,1|H<1>} +46Y C3 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CH3){1|C<3>,1|C<4>,1|N<3>} +46Y C2 C[6a](C[6a]C[6a]C)(C[6a]N[6a]C)(H){1|C<2>,1|C<3>} +46Y N1 N(CC[6a]) +46Y C7 C(NC[6a]H)(CCHH)(H)2 +46Y C8 C(CN[6]HH)(CHHN)(H)2 +46Y C9 C(N[6]C[6]2)(CCHH)(H)2 +46Y N3 N[6](C[6]C[6]HH)2(CCHH){1|O<2>,4|H<1>} +46Y C11 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +46Y C12 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +46Y O1 O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +46Y C15 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +46Y C16 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +46Y H4 H(NC[6a]C) +46Y H6 H(CC[6a]HH) +46Y H7 H(CC[6a]HH) +46Y H8 H(CC[6a]HH) +46Y H9 H(CC[6a]HH) +46Y H10 H(CC[6a]HH) +46Y H11 H(CC[6a]HH) +46Y H12 H(C[6a]C[6a]2) +46Y H1 H(CCHN) +46Y H2 H(CCHN) +46Y H3 H(CCCH) +46Y H5 H(CCCH) +46Y H13 H(CN[6]CH) +46Y H14 H(CN[6]CH) +46Y H15 H(C[6]C[6]N[6]H) +46Y H16 H(C[6]C[6]N[6]H) +46Y H17 H(C[6]C[6]O[6]H) +46Y H18 H(C[6]C[6]O[6]H) +46Y H19 H(C[6]C[6]O[6]H) +46Y H20 H(C[6]C[6]O[6]H) +46Y H21 H(C[6]C[6]N[6]H) +46Y H22 H(C[6]C[6]N[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -46Y C4 N2 SINGLE n 1.344 0.0157 1.344 0.0157 -46Y C4 N SINGLE y 1.341 0.0100 1.341 0.0100 -46Y N C3 DOUBLE y 1.347 0.0100 1.347 0.0100 -46Y C4 C5 DOUBLE y 1.415 0.0100 1.415 0.0100 -46Y C14 C3 SINGLE n 1.500 0.0105 1.500 0.0105 -46Y C3 C2 SINGLE y 1.383 0.0103 1.383 0.0103 -46Y C5 C6 SINGLE n 1.440 0.0102 1.440 0.0102 -46Y C5 C1 SINGLE y 1.394 0.0136 1.394 0.0136 -46Y C1 C2 DOUBLE y 1.385 0.0132 1.385 0.0132 -46Y C1 C SINGLE n 1.504 0.0163 1.504 0.0163 -46Y C6 N1 TRIPLE n 1.149 0.0200 1.149 0.0200 -46Y N2 C7 SINGLE n 1.453 0.0100 1.453 0.0100 -46Y C7 C8 SINGLE n 1.521 0.0117 1.521 0.0117 -46Y C8 C9 SINGLE n 1.519 0.0160 1.519 0.0160 -46Y C9 N3 SINGLE n 1.470 0.0112 1.470 0.0112 -46Y N3 C11 SINGLE n 1.464 0.0116 1.464 0.0116 -46Y C11 C12 SINGLE n 1.506 0.0100 1.506 0.0100 -46Y C12 O1 SINGLE n 1.420 0.0100 1.420 0.0100 -46Y O1 C15 SINGLE n 1.420 0.0100 1.420 0.0100 -46Y C15 C16 SINGLE n 1.506 0.0100 1.506 0.0100 -46Y N3 C16 SINGLE n 1.464 0.0116 1.464 0.0116 -46Y N2 H4 SINGLE n 1.016 0.0100 0.880 0.0200 -46Y C14 H6 SINGLE n 1.089 0.0100 0.971 0.0138 -46Y C14 H7 SINGLE n 1.089 0.0100 0.971 0.0138 -46Y C14 H8 SINGLE n 1.089 0.0100 0.971 0.0138 -46Y C H9 SINGLE n 1.089 0.0100 0.971 0.0135 -46Y C H10 SINGLE n 1.089 0.0100 0.971 0.0135 -46Y C H11 SINGLE n 1.089 0.0100 0.971 0.0135 -46Y C2 H12 SINGLE n 1.082 0.0130 0.943 0.0168 -46Y C7 H1 SINGLE n 1.089 0.0100 0.979 0.0121 -46Y C7 H2 SINGLE n 1.089 0.0100 0.979 0.0121 -46Y C8 H3 SINGLE n 1.089 0.0100 0.979 0.0200 -46Y C8 H5 SINGLE n 1.089 0.0100 0.979 0.0200 -46Y C9 H13 SINGLE n 1.089 0.0100 0.977 0.0152 -46Y C9 H14 SINGLE n 1.089 0.0100 0.977 0.0152 -46Y C11 H15 SINGLE n 1.089 0.0100 0.983 0.0103 -46Y C11 H16 SINGLE n 1.089 0.0100 0.983 0.0103 -46Y C12 H17 SINGLE n 1.089 0.0100 0.978 0.0127 -46Y C12 H18 SINGLE n 1.089 0.0100 0.978 0.0127 -46Y C15 H19 SINGLE n 1.089 0.0100 0.978 0.0127 -46Y C15 H20 SINGLE n 1.089 0.0100 0.978 0.0127 -46Y C16 H21 SINGLE n 1.089 0.0100 0.983 0.0103 -46Y C16 H22 SINGLE n 1.089 0.0100 0.983 0.0103 +46Y C4 N2 SINGLE n 1.345 0.0100 1.345 0.0100 +46Y C4 N SINGLE y 1.340 0.0100 1.340 0.0100 +46Y N C3 DOUBLE y 1.347 0.0100 1.347 0.0100 +46Y C4 C5 DOUBLE y 1.415 0.0111 1.415 0.0111 +46Y C14 C3 SINGLE n 1.501 0.0100 1.501 0.0100 +46Y C3 C2 SINGLE y 1.382 0.0100 1.382 0.0100 +46Y C5 C6 SINGLE n 1.436 0.0100 1.436 0.0100 +46Y C5 C1 SINGLE y 1.390 0.0162 1.390 0.0162 +46Y C1 C2 DOUBLE y 1.391 0.0138 1.391 0.0138 +46Y C1 C SINGLE n 1.506 0.0129 1.506 0.0129 +46Y C6 N1 TRIPLE n 1.143 0.0104 1.143 0.0104 +46Y N2 C7 SINGLE n 1.455 0.0100 1.455 0.0100 +46Y C7 C8 SINGLE n 1.524 0.0100 1.524 0.0100 +46Y C8 C9 SINGLE n 1.521 0.0110 1.521 0.0110 +46Y C9 N3 SINGLE n 1.467 0.0100 1.467 0.0100 +46Y N3 C11 SINGLE n 1.465 0.0136 1.465 0.0136 +46Y C11 C12 SINGLE n 1.506 0.0113 1.506 0.0113 +46Y C12 O1 SINGLE n 1.420 0.0130 1.420 0.0130 +46Y O1 C15 SINGLE n 1.420 0.0130 1.420 0.0130 +46Y C15 C16 SINGLE n 1.506 0.0113 1.506 0.0113 +46Y N3 C16 SINGLE n 1.465 0.0136 1.465 0.0136 +46Y N2 H4 SINGLE n 1.013 0.0120 0.877 0.0200 +46Y C14 H6 SINGLE n 1.092 0.0100 0.969 0.0191 +46Y C14 H7 SINGLE n 1.092 0.0100 0.969 0.0191 +46Y C14 H8 SINGLE n 1.092 0.0100 0.969 0.0191 +46Y C H9 SINGLE n 1.092 0.0100 0.972 0.0144 +46Y C H10 SINGLE n 1.092 0.0100 0.972 0.0144 +46Y C H11 SINGLE n 1.092 0.0100 0.972 0.0144 +46Y C2 H12 SINGLE n 1.085 0.0150 0.942 0.0101 +46Y C7 H1 SINGLE n 1.092 0.0100 0.984 0.0102 +46Y C7 H2 SINGLE n 1.092 0.0100 0.984 0.0102 +46Y C8 H3 SINGLE n 1.092 0.0100 0.982 0.0161 +46Y C8 H5 SINGLE n 1.092 0.0100 0.982 0.0161 +46Y C9 H13 SINGLE n 1.092 0.0100 0.978 0.0107 +46Y C9 H14 SINGLE n 1.092 0.0100 0.978 0.0107 +46Y C11 H15 SINGLE n 1.092 0.0100 0.982 0.0103 +46Y C11 H16 SINGLE n 1.092 0.0100 0.982 0.0103 +46Y C12 H17 SINGLE n 1.092 0.0100 0.981 0.0188 +46Y C12 H18 SINGLE n 1.092 0.0100 0.981 0.0188 +46Y C15 H19 SINGLE n 1.092 0.0100 0.981 0.0188 +46Y C15 H20 SINGLE n 1.092 0.0100 0.981 0.0188 +46Y C16 H21 SINGLE n 1.092 0.0100 0.982 0.0103 +46Y C16 H22 SINGLE n 1.092 0.0100 0.982 0.0103 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -123,84 +171,85 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -46Y N2 C4 N 118.347 1.87 -46Y N2 C4 C5 120.626 1.50 -46Y N C4 C5 121.027 1.50 -46Y C4 C5 C6 119.480 2.02 -46Y C4 C5 C1 119.944 1.50 -46Y C6 C5 C1 120.576 1.54 -46Y C5 C6 N1 177.968 1.50 -46Y C4 N2 C7 123.870 1.50 -46Y C4 N2 H4 117.943 1.82 -46Y C7 N2 H4 118.187 1.65 -46Y C3 C14 H6 109.592 1.50 -46Y C3 C14 H7 109.592 1.50 -46Y C3 C14 H8 109.592 1.50 -46Y H6 C14 H7 109.339 1.66 -46Y H6 C14 H8 109.339 1.66 -46Y H7 C14 H8 109.339 1.66 -46Y C5 C1 C2 118.459 1.50 -46Y C5 C1 C 121.026 1.50 -46Y C2 C1 C 120.515 1.50 -46Y C1 C H9 109.545 1.50 -46Y C1 C H10 109.545 1.50 -46Y C1 C H11 109.545 1.50 -46Y H9 C H10 109.348 1.50 -46Y H9 C H11 109.348 1.50 -46Y H10 C H11 109.348 1.50 -46Y C4 N C3 119.461 1.74 -46Y N C3 C14 116.458 1.50 -46Y N C3 C2 121.500 1.50 -46Y C14 C3 C2 122.042 1.50 -46Y C3 C2 C1 119.609 1.50 -46Y C3 C2 H12 120.580 1.50 -46Y C1 C2 H12 119.811 1.50 -46Y N2 C7 C8 111.831 1.79 -46Y N2 C7 H1 108.979 1.50 -46Y N2 C7 H2 108.979 1.50 -46Y C8 C7 H1 109.077 1.50 -46Y C8 C7 H2 109.077 1.50 -46Y H1 C7 H2 107.909 1.50 -46Y C7 C8 C9 113.440 2.25 -46Y C7 C8 H3 108.829 1.50 -46Y C7 C8 H5 108.829 1.50 -46Y C9 C8 H3 109.470 1.50 -46Y C9 C8 H5 109.470 1.50 -46Y H3 C8 H5 107.635 1.50 -46Y C8 C9 N3 113.666 1.50 -46Y C8 C9 H13 109.159 1.50 -46Y C8 C9 H14 109.159 1.50 -46Y N3 C9 H13 108.728 1.50 -46Y N3 C9 H14 108.728 1.50 -46Y H13 C9 H14 107.831 1.50 -46Y C9 N3 C11 111.528 2.60 -46Y C9 N3 C16 111.528 2.60 -46Y C11 N3 C16 108.582 1.50 -46Y N3 C11 C12 110.272 1.50 -46Y N3 C11 H15 109.589 1.50 -46Y N3 C11 H16 109.589 1.50 -46Y C12 C11 H15 109.668 1.50 -46Y C12 C11 H16 109.668 1.50 -46Y H15 C11 H16 108.316 1.50 -46Y C11 C12 O1 111.652 1.50 -46Y C11 C12 H17 109.301 1.50 -46Y C11 C12 H18 109.301 1.50 -46Y O1 C12 H17 109.195 1.50 -46Y O1 C12 H18 109.195 1.50 -46Y H17 C12 H18 108.175 1.50 -46Y C12 O1 C15 109.829 1.50 -46Y O1 C15 C16 111.652 1.50 -46Y O1 C15 H19 109.195 1.50 -46Y O1 C15 H20 109.195 1.50 -46Y C16 C15 H19 109.301 1.50 -46Y C16 C15 H20 109.301 1.50 -46Y H19 C15 H20 108.175 1.50 -46Y C15 C16 N3 110.272 1.50 -46Y C15 C16 H21 109.668 1.50 -46Y C15 C16 H22 109.668 1.50 -46Y N3 C16 H21 109.589 1.50 -46Y N3 C16 H22 109.589 1.50 -46Y H21 C16 H22 108.316 1.50 +46Y N2 C4 N 117.755 3.00 +46Y N2 C4 C5 121.723 1.50 +46Y N C4 C5 120.523 1.50 +46Y C4 C5 C6 119.248 1.50 +46Y C4 C5 C1 120.420 1.50 +46Y C6 C5 C1 120.332 1.81 +46Y C5 C6 N1 180.000 3.00 +46Y C4 N2 C7 125.513 3.00 +46Y C4 N2 H4 116.555 3.00 +46Y C7 N2 H4 117.932 3.00 +46Y C3 C14 H6 109.559 1.50 +46Y C3 C14 H7 109.559 1.50 +46Y C3 C14 H8 109.559 1.50 +46Y H6 C14 H7 109.327 3.00 +46Y H6 C14 H8 109.327 3.00 +46Y H7 C14 H8 109.327 3.00 +46Y C5 C1 C2 117.753 1.50 +46Y C5 C1 C 120.954 1.50 +46Y C2 C1 C 121.293 2.29 +46Y C1 C H9 109.560 1.50 +46Y C1 C H10 109.560 1.50 +46Y C1 C H11 109.560 1.50 +46Y H9 C H10 109.334 1.91 +46Y H9 C H11 109.334 1.91 +46Y H10 C H11 109.334 1.91 +46Y C4 N C3 118.851 1.50 +46Y N C3 C14 116.453 1.50 +46Y N C3 C2 121.849 1.50 +46Y C14 C3 C2 121.698 1.50 +46Y C3 C2 C1 120.605 1.50 +46Y C3 C2 H12 119.750 1.50 +46Y C1 C2 H12 119.645 1.50 +46Y N2 C7 C8 111.943 3.00 +46Y N2 C7 H1 108.889 1.50 +46Y N2 C7 H2 108.889 1.50 +46Y C8 C7 H1 109.072 1.50 +46Y C8 C7 H2 109.072 1.50 +46Y H1 C7 H2 107.923 1.50 +46Y C7 C8 C9 113.912 3.00 +46Y C7 C8 H3 108.853 1.50 +46Y C7 C8 H5 108.853 1.50 +46Y C9 C8 H3 109.247 1.50 +46Y C9 C8 H5 109.247 1.50 +46Y H3 C8 H5 107.570 1.50 +46Y C8 C9 N3 113.671 1.50 +46Y C8 C9 H13 109.014 1.83 +46Y C8 C9 H14 109.014 1.83 +46Y N3 C9 H13 108.786 1.50 +46Y N3 C9 H14 108.786 1.50 +46Y H13 C9 H14 107.914 1.50 +46Y C9 N3 C11 111.320 3.00 +46Y C9 N3 C16 111.320 3.00 +46Y C11 N3 C16 108.709 1.50 +46Y N3 C11 C12 110.238 1.50 +46Y N3 C11 H15 109.603 1.50 +46Y N3 C11 H16 109.603 1.50 +46Y C12 C11 H15 109.683 1.50 +46Y C12 C11 H16 109.683 1.50 +46Y H15 C11 H16 108.330 1.71 +46Y C11 C12 O1 111.608 1.50 +46Y C11 C12 H17 109.319 1.50 +46Y C11 C12 H18 109.319 1.50 +46Y O1 C12 H17 109.192 1.50 +46Y O1 C12 H18 109.192 1.50 +46Y H17 C12 H18 108.237 1.54 +46Y C12 O1 C15 109.840 1.50 +46Y O1 C15 C16 111.608 1.50 +46Y O1 C15 H19 109.192 1.50 +46Y O1 C15 H20 109.192 1.50 +46Y C16 C15 H19 109.319 1.50 +46Y C16 C15 H20 109.319 1.50 +46Y H19 C15 H20 108.237 1.54 +46Y C15 C16 N3 110.238 1.50 +46Y C15 C16 H21 109.683 1.50 +46Y C15 C16 H22 109.683 1.50 +46Y N3 C16 H21 109.603 1.50 +46Y N3 C16 H22 109.603 1.50 +46Y H21 C16 H22 108.330 1.71 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -211,26 +260,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -46Y const_20 N2 C4 C5 C6 0.000 10.0 2 -46Y sp2_sp2_3 N C4 N2 C7 0.000 5.0 2 -46Y const_sp2_sp2_2 N2 C4 N C3 180.000 5.0 2 -46Y sp3_sp3_31 N2 C7 C8 C9 180.000 10.0 3 -46Y sp3_sp3_40 C7 C8 C9 N3 180.000 10.0 3 -46Y sp3_sp3_50 C8 C9 N3 C11 -60.000 10.0 3 -46Y sp3_sp3_2 C12 C11 N3 C9 180.000 10.0 3 -46Y sp3_sp3_56 C15 C16 N3 C9 -60.000 10.0 3 -46Y sp3_sp3_7 N3 C11 C12 O1 -60.000 10.0 3 -46Y sp3_sp3_16 C11 C12 O1 C15 60.000 10.0 3 -46Y sp3_sp3_19 C16 C15 O1 C12 -60.000 10.0 3 -46Y sp3_sp3_22 O1 C15 C16 N3 60.000 10.0 3 -46Y other_tor_1 N1 C6 C5 C4 90.000 10.0 1 -46Y const_16 C C1 C5 C6 0.000 10.0 2 -46Y sp2_sp3_14 C4 N2 C7 C8 120.000 10.0 6 -46Y sp2_sp3_1 N C3 C14 H6 150.000 10.0 6 -46Y sp2_sp3_7 C5 C1 C H9 150.000 10.0 6 -46Y const_11 C C1 C2 C3 180.000 10.0 2 -46Y const_sp2_sp2_4 C14 C3 N C4 180.000 5.0 2 -46Y const_sp2_sp2_6 C1 C2 C3 C14 180.000 5.0 2 +46Y const_0 N2 C4 C5 C6 0.000 0.0 1 +46Y sp2_sp2_1 N C4 N2 C7 0.000 5.0 2 +46Y const_1 N2 C4 N C3 180.000 0.0 1 +46Y sp3_sp3_1 N2 C7 C8 C9 180.000 10.0 3 +46Y sp3_sp3_2 C7 C8 C9 N3 180.000 10.0 3 +46Y sp3_sp3_3 C8 C9 N3 C11 -60.000 10.0 3 +46Y sp3_sp3_4 C12 C11 N3 C9 180.000 10.0 3 +46Y sp3_sp3_5 C15 C16 N3 C9 -60.000 10.0 3 +46Y sp3_sp3_6 N3 C11 C12 O1 -60.000 10.0 3 +46Y sp3_sp3_7 C11 C12 O1 C15 60.000 10.0 3 +46Y sp3_sp3_8 C16 C15 O1 C12 -60.000 10.0 3 +46Y sp3_sp3_9 O1 C15 C16 N3 60.000 10.0 3 +46Y const_2 C C1 C5 C6 0.000 0.0 1 +46Y sp2_sp3_1 C4 N2 C7 C8 120.000 20.0 6 +46Y sp2_sp3_2 N C3 C14 H6 150.000 20.0 6 +46Y sp2_sp3_3 C5 C1 C H9 150.000 20.0 6 +46Y const_3 C C1 C2 C3 180.000 0.0 1 +46Y const_4 C14 C3 N C4 180.000 0.0 1 +46Y const_5 C1 C2 C3 C14 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -239,46 +288,67 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -46Y chir_1 N3 C11 C16 C9 both +46Y chir_1 N3 C11 C16 C9 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -46Y plan-1 C 0.020 -46Y plan-1 C1 0.020 -46Y plan-1 C14 0.020 -46Y plan-1 C2 0.020 -46Y plan-1 C3 0.020 -46Y plan-1 C4 0.020 -46Y plan-1 C5 0.020 -46Y plan-1 C6 0.020 -46Y plan-1 H12 0.020 -46Y plan-1 N 0.020 -46Y plan-1 N2 0.020 -46Y plan-2 C4 0.020 -46Y plan-2 C7 0.020 -46Y plan-2 H4 0.020 -46Y plan-2 N2 0.020 +46Y plan-1 C 0.020 +46Y plan-1 C1 0.020 +46Y plan-1 C14 0.020 +46Y plan-1 C2 0.020 +46Y plan-1 C3 0.020 +46Y plan-1 C4 0.020 +46Y plan-1 C5 0.020 +46Y plan-1 C6 0.020 +46Y plan-1 H12 0.020 +46Y plan-1 N 0.020 +46Y plan-1 N2 0.020 +46Y plan-2 C4 0.020 +46Y plan-2 C7 0.020 +46Y plan-2 H4 0.020 +46Y plan-2 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +46Y ring-1 C4 YES +46Y ring-1 C5 YES +46Y ring-1 C1 YES +46Y ring-1 N YES +46Y ring-1 C3 YES +46Y ring-1 C2 YES +46Y ring-2 N3 NO +46Y ring-2 C11 NO +46Y ring-2 C12 NO +46Y ring-2 O1 NO +46Y ring-2 C15 NO +46Y ring-2 C16 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -46Y SMILES ACDLabs 12.01 N#Cc1c(cc(nc1NCCCN2CCOCC2)C)C -46Y InChI InChI 1.03 InChI=1S/C15H22N4O/c1-12-10-13(2)18-15(14(12)11-16)17-4-3-5-19-6-8-20-9-7-19/h10H,3-9H2,1-2H3,(H,17,18) -46Y InChIKey InChI 1.03 IFGDZGMJCVOVLP-UHFFFAOYSA-N -46Y SMILES_CANONICAL CACTVS 3.385 Cc1cc(C)c(C#N)c(NCCCN2CCOCC2)n1 -46Y SMILES CACTVS 3.385 Cc1cc(C)c(C#N)c(NCCCN2CCOCC2)n1 -46Y SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 Cc1cc(nc(c1C#N)NCCCN2CCOCC2)C -46Y SMILES "OpenEye OEToolkits" 1.9.2 Cc1cc(nc(c1C#N)NCCCN2CCOCC2)C +46Y SMILES ACDLabs 12.01 "N#Cc1c(cc(nc1NCCCN2CCOCC2)C)C" +46Y InChI InChI 1.03 "InChI=1S/C15H22N4O/c1-12-10-13(2)18-15(14(12)11-16)17-4-3-5-19-6-8-20-9-7-19/h10H,3-9H2,1-2H3,(H,17,18)" +46Y InChIKey InChI 1.03 IFGDZGMJCVOVLP-UHFFFAOYSA-N +46Y SMILES_CANONICAL CACTVS 3.385 "Cc1cc(C)c(C#N)c(NCCCN2CCOCC2)n1" +46Y SMILES CACTVS 3.385 "Cc1cc(C)c(C#N)c(NCCCN2CCOCC2)n1" +46Y SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(nc(c1C#N)NCCCN2CCOCC2)C" +46Y SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(nc(c1C#N)NCCCN2CCOCC2)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -46Y acedrg 243 "dictionary generator" -46Y acedrg_database 11 "data source" -46Y rdkit 2017.03.2 "Chemoinformatics tool" -46Y refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +46Y acedrg 326 "dictionary generator" +46Y acedrg_database 12 "data source" +46Y rdkit 2023.03.3 "Chemoinformatics tool" +46Y servalcat 0.4.120 'optimization tool' diff --git a/4/47W.cif b/4/47W.cif index 526c0e5c2..b5b94dbc4 100644 --- a/4/47W.cif +++ b/4/47W.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,144 +7,207 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -47W 47W 1-(4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}-2-methoxybenzyl)piperazinediium NON-POLYMER 56 29 . -# +47W 47W "1-(4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}-2-methoxybenzyl)piperazinediium" NON-POLYMER 56 29 . + data_comp_47W -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -47W C1 C CH3 0 37.684 20.522 22.436 -47W O2 O O2 0 36.927 21.688 22.768 -47W C3 C CR6 0 35.861 22.111 21.997 -47W C4 C CR16 0 35.148 21.282 21.136 -47W C5 C CR6 0 34.068 21.788 20.419 -47W O6 O O2 0 33.462 20.874 19.592 -47W C7 C CH2 0 32.198 21.185 18.993 -47W C8 C CSP 0 31.707 20.040 18.225 -47W C9 C CSP 0 31.328 19.114 17.578 -47W C10 C CR6 0 30.917 17.952 16.836 -47W C11 C CR16 0 29.746 17.993 16.032 -47W C12 C CR16 0 29.336 16.903 15.320 -47W C13 C CR66 0 30.069 15.690 15.362 -47W C14 C CR16 0 29.697 14.523 14.647 -47W C15 C CR16 0 30.471 13.407 14.755 -47W N16 N NRD6 0 31.607 13.329 15.520 -47W C17 C CR16 0 31.964 14.410 16.191 -47W C18 C CR66 0 31.240 15.634 16.160 -47W C19 C CR16 0 31.645 16.776 16.889 -47W C20 C CR16 0 33.699 23.119 20.564 -47W C21 C CR16 0 34.406 23.937 21.432 -47W C22 C CR6 0 35.489 23.456 22.163 -47W C23 C CH2 0 36.244 24.367 23.095 -47W N24 N NT1 1 36.027 24.082 24.562 -47W C26 C CH2 0 34.644 24.459 25.007 -47W C27 C CH2 0 34.441 24.147 26.469 -47W N28 N NT2 1 35.475 24.830 27.298 -47W C31 C CH2 0 36.856 24.465 26.870 -47W C32 C CH2 0 37.056 24.773 25.408 -47W H1 H H 0 38.123 20.652 21.580 -47W H1A H H 0 37.098 19.750 22.389 -47W H1B H H 0 38.354 20.372 23.123 -47W H4 H H 0 35.391 20.378 21.030 -47W H7 H H 0 32.295 21.955 18.397 -47W H7A H H 0 31.549 21.413 19.690 -47W H11 H H 0 29.241 18.791 15.989 -47W H12 H H 0 28.552 16.956 14.792 -47W H14 H H 0 28.905 14.523 14.092 -47W H15 H H 0 30.218 12.635 14.277 -47W H17 H H 0 32.748 14.365 16.723 -47W H19 H H 0 32.426 16.737 17.421 -47W H20 H H 0 32.973 23.472 20.079 -47W H21 H H 0 34.150 24.840 21.525 -47W H23 H H 0 35.975 25.298 22.917 -47W H23A H H 0 37.206 24.295 22.896 -47W HN24 H H 0 36.125 23.183 24.683 -47W H26 H H 0 34.508 25.414 24.856 -47W H26A H H 0 33.987 23.969 24.479 -47W H27 H H 0 34.500 23.181 26.608 -47W H27A H H 0 33.553 24.444 26.747 -47W HN28 H H 0 35.360 24.599 28.172 -47W HN2A H H 0 35.367 25.732 27.229 -47W H31 H H 0 37.003 23.512 27.027 -47W H31A H H 0 37.503 24.968 27.402 -47W H32 H H 0 36.993 25.736 25.265 -47W H32A H H 0 37.946 24.480 25.133 +47W C1 C1 C CH3 0 37.607 20.468 22.673 +47W O2 O2 O O 0 36.957 21.743 22.678 +47W C3 C3 C CR6 0 35.839 22.160 21.964 +47W C4 C4 C CR16 0 35.104 21.354 21.099 +47W C5 C5 C CR6 0 33.997 21.870 20.434 +47W O6 O6 O O 0 33.409 20.920 19.633 +47W C7 C7 C CH2 0 32.228 21.209 18.865 +47W C8 C8 C CSP 0 31.786 20.023 18.123 +47W C9 C9 C CSP 0 31.414 19.060 17.514 +47W C10 C10 C CR6 0 30.964 17.908 16.781 +47W C11 C11 C CR16 0 29.784 17.979 16.000 +47W C12 C12 C CR16 0 29.346 16.895 15.300 +47W C13 C13 C CR66 0 30.055 15.671 15.333 +47W C14 C14 C CR16 0 29.646 14.515 14.627 +47W C15 C15 C CR16 0 30.403 13.386 14.729 +47W N16 N16 N N20 0 31.541 13.301 15.476 +47W C17 C17 C CR16 0 31.933 14.370 16.138 +47W C18 C18 C CR66 0 31.231 15.589 16.108 +47W C19 C19 C CR16 0 31.667 16.725 16.826 +47W C20 C20 C CR16 0 33.633 23.196 20.628 +47W C21 C21 C CR16 0 34.369 23.994 21.485 +47W C22 C22 C CR6 0 35.479 23.496 22.166 +47W C23 C23 C CH2 0 36.273 24.379 23.100 +47W N24 N24 N NT1 1 36.037 24.133 24.581 +47W C26 C26 C CH2 0 34.712 24.669 25.071 +47W C27 C27 C CH2 0 34.481 24.378 26.537 +47W N28 N28 N NT2 1 35.626 24.816 27.400 +47W C31 C31 C CH2 0 36.954 24.322 26.909 +47W C32 C32 C CH2 0 37.179 24.618 25.442 +47W H1 H1 H H 0 36.985 19.787 22.976 +47W H1A H1A H H 0 38.374 20.494 23.268 +47W H1B H1B H H 0 37.903 20.259 21.772 +47W H4 H4 H H 0 35.346 20.455 20.965 +47W H7 H7 H H 0 32.416 21.933 18.233 +47W H7A H7A H H 0 31.509 21.501 19.462 +47W H11 H11 H H 0 29.294 18.785 15.963 +47W H12 H12 H H 0 28.557 16.960 14.785 +47W H14 H14 H H 0 28.854 14.528 14.090 +47W H15 H15 H H 0 30.130 12.615 14.257 +47W H17 H17 H H 0 32.720 14.316 16.656 +47W H19 H19 H H 0 32.455 16.673 17.345 +47W H20 H20 H H 0 32.888 23.560 20.182 +47W H21 H21 H H 0 34.114 24.894 21.613 +47W H23 H23 H H 0 36.068 25.319 22.902 +47W H23A H23A H H 0 37.227 24.258 22.905 +47W HN24 HN24 H H 0 36.011 23.245 24.659 +47W H26 H26 H H 0 33.992 24.266 24.553 +47W H26A H26A H H 0 34.681 25.634 24.930 +47W H27 H27 H H 0 34.338 23.420 26.656 +47W H27A H27A H H 0 33.672 24.835 26.830 +47W HN28 HN28 H H 0 35.493 24.495 28.242 +47W HN2A HN2A H H 0 35.638 25.727 27.456 +47W H31 H31 H H 0 37.013 23.360 27.055 +47W H31A H31A H H 0 37.661 24.743 27.432 +47W H32 H32 H H 0 37.289 25.580 25.324 +47W H32A H32A H H 0 38.003 24.183 25.157 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +47W C1 C(OC[6a])(H)3 +47W O2 O(C[6a]C[6a]2)(CH3) +47W C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,1|H<1>,1|O<2>} +47W C4 C[6a](C[6a]C[6a]O)2(H){1|C<3>,1|C<4>,1|H<1>} +47W C5 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|H<1>,1|O<2>} +47W O6 O(C[6a]C[6a]2)(CCHH) +47W C7 C(OC[6a])(CC)(H)2 +47W C8 C(CC[6a])(CHHO) +47W C9 C(C[6a]C[6a]2)(CC) +47W C10 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC){1|H<1>,2|C<3>} +47W C11 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +47W C12 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +47W C13 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{1|C<3>,1|N<2>,4|H<1>} +47W C14 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +47W C15 C[6a](C[6a]C[6a,6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +47W N16 N[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H){1|H<1>,2|C<3>} +47W C17 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(H){2|H<1>,3|C<3>} +47W C18 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]H){1|C<2>,2|C<3>,2|H<1>} +47W C19 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|H<1>} +47W C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +47W C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|O<2>} +47W C22 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN[6]HH){1|C<3>,2|H<1>} +47W C23 C(C[6a]C[6a]2)(N[6]C[6]2H)(H)2 +47W N24 N[6](C[6]C[6]HH)2(CC[6a]HH)(H){1|N<4>,4|H<1>} +47W C26 C[6](C[6]N[6]HH)(N[6]C[6]CH)(H)2{1|C<4>,4|H<1>} +47W C27 C[6](C[6]N[6]HH)(N[6]C[6]HH)(H)2{2|C<4>,3|H<1>} +47W N28 N[6](C[6]C[6]HH)2(H)2{1|N<4>,4|H<1>} +47W C31 C[6](C[6]N[6]HH)(N[6]C[6]HH)(H)2{2|C<4>,3|H<1>} +47W C32 C[6](C[6]N[6]HH)(N[6]C[6]CH)(H)2{1|C<4>,4|H<1>} +47W H1 H(CHHO) +47W H1A H(CHHO) +47W H1B H(CHHO) +47W H4 H(C[6a]C[6a]2) +47W H7 H(CCHO) +47W H7A H(CCHO) +47W H11 H(C[6a]C[6a]2) +47W H12 H(C[6a]C[6a,6a]C[6a]) +47W H14 H(C[6a]C[6a,6a]C[6a]) +47W H15 H(C[6a]C[6a]N[6a]) +47W H17 H(C[6a]C[6a,6a]N[6a]) +47W H19 H(C[6a]C[6a,6a]C[6a]) +47W H20 H(C[6a]C[6a]2) +47W H21 H(C[6a]C[6a]2) +47W H23 H(CC[6a]N[6]H) +47W H23A H(CC[6a]N[6]H) +47W HN24 H(N[6]C[6]2C) +47W H26 H(C[6]C[6]N[6]H) +47W H26A H(C[6]C[6]N[6]H) +47W H27 H(C[6]C[6]N[6]H) +47W H27A H(C[6]C[6]N[6]H) +47W HN28 H(N[6]C[6]2H) +47W HN2A H(N[6]C[6]2H) +47W H31 H(C[6]C[6]N[6]H) +47W H31A H(C[6]C[6]N[6]H) +47W H32 H(C[6]C[6]N[6]H) +47W H32A H(C[6]C[6]N[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -47W C1 O2 SINGLE n 1.424 0.0117 1.424 0.0117 -47W O2 C3 SINGLE n 1.365 0.0147 1.365 0.0147 -47W C3 C4 DOUBLE y 1.383 0.0100 1.383 0.0100 -47W C3 C22 SINGLE y 1.398 0.0100 1.398 0.0100 -47W C4 C5 SINGLE y 1.387 0.0100 1.387 0.0100 -47W C5 O6 SINGLE n 1.368 0.0100 1.368 0.0100 -47W C5 C20 DOUBLE y 1.383 0.0100 1.383 0.0100 -47W O6 C7 SINGLE n 1.430 0.0100 1.430 0.0100 -47W C7 C8 SINGLE n 1.464 0.0100 1.464 0.0100 -47W C8 C9 TRIPLE n 1.192 0.0100 1.192 0.0100 -47W C9 C10 SINGLE n 1.439 0.0120 1.439 0.0120 -47W C10 C11 DOUBLE y 1.417 0.0100 1.417 0.0100 -47W C10 C19 SINGLE y 1.380 0.0100 1.380 0.0100 -47W C11 C12 SINGLE y 1.362 0.0100 1.362 0.0100 -47W C12 C13 DOUBLE y 1.415 0.0105 1.415 0.0105 -47W C13 C14 SINGLE y 1.415 0.0105 1.415 0.0105 -47W C13 C18 SINGLE y 1.415 0.0100 1.415 0.0100 -47W C14 C15 DOUBLE y 1.358 0.0100 1.358 0.0100 -47W C15 N16 SINGLE y 1.365 0.0100 1.365 0.0100 -47W N16 C17 DOUBLE y 1.307 0.0186 1.307 0.0186 -47W C17 C18 SINGLE y 1.419 0.0200 1.419 0.0200 -47W C18 C19 DOUBLE y 1.410 0.0105 1.410 0.0105 -47W C20 C21 SINGLE y 1.385 0.0100 1.385 0.0100 -47W C21 C22 DOUBLE y 1.388 0.0100 1.388 0.0100 -47W C22 C23 SINGLE n 1.503 0.0100 1.503 0.0100 -47W C23 N24 SINGLE n 1.508 0.0100 1.508 0.0100 -47W N24 C26 SINGLE n 1.498 0.0100 1.498 0.0100 -47W N24 C32 SINGLE n 1.498 0.0100 1.498 0.0100 -47W C26 C27 SINGLE n 1.507 0.0100 1.507 0.0100 -47W C27 N28 SINGLE n 1.490 0.0113 1.490 0.0113 -47W N28 C31 SINGLE n 1.490 0.0113 1.490 0.0113 -47W C31 C32 SINGLE n 1.507 0.0100 1.507 0.0100 -47W C1 H1 SINGLE n 1.089 0.0100 0.971 0.0157 -47W C1 H1A SINGLE n 1.089 0.0100 0.971 0.0157 -47W C1 H1B SINGLE n 1.089 0.0100 0.971 0.0157 -47W C4 H4 SINGLE n 1.082 0.0130 0.943 0.0141 -47W C7 H7 SINGLE n 1.089 0.0100 0.979 0.0110 -47W C7 H7A SINGLE n 1.089 0.0100 0.979 0.0110 -47W C11 H11 SINGLE n 1.082 0.0130 0.945 0.0184 -47W C12 H12 SINGLE n 1.082 0.0130 0.947 0.0180 -47W C14 H14 SINGLE n 1.082 0.0130 0.967 0.0200 -47W C15 H15 SINGLE n 1.082 0.0130 0.942 0.0128 -47W C17 H17 SINGLE n 1.082 0.0130 0.948 0.0200 -47W C19 H19 SINGLE n 1.082 0.0130 0.945 0.0200 -47W C20 H20 SINGLE n 1.082 0.0130 0.943 0.0169 -47W C21 H21 SINGLE n 1.082 0.0130 0.943 0.0173 -47W C23 H23 SINGLE n 1.089 0.0100 0.985 0.0100 -47W C23 H23A SINGLE n 1.089 0.0100 0.985 0.0100 -47W N24 HN24 SINGLE n 1.036 0.0160 0.913 0.0200 -47W C26 H26 SINGLE n 1.089 0.0100 0.976 0.0187 -47W C26 H26A SINGLE n 1.089 0.0100 0.976 0.0187 -47W C27 H27 SINGLE n 1.089 0.0100 0.977 0.0176 -47W C27 H27A SINGLE n 1.089 0.0100 0.977 0.0176 -47W N28 HN28 SINGLE n 1.036 0.0160 0.911 0.0200 -47W N28 HN2A SINGLE n 1.036 0.0160 0.911 0.0200 -47W C31 H31 SINGLE n 1.089 0.0100 0.977 0.0176 -47W C31 H31A SINGLE n 1.089 0.0100 0.977 0.0176 -47W C32 H32 SINGLE n 1.089 0.0100 0.976 0.0187 -47W C32 H32A SINGLE n 1.089 0.0100 0.976 0.0187 +47W C1 O2 SINGLE n 1.424 0.0142 1.424 0.0142 +47W O2 C3 SINGLE n 1.370 0.0173 1.370 0.0173 +47W C3 C4 DOUBLE y 1.385 0.0100 1.385 0.0100 +47W C3 C22 SINGLE y 1.395 0.0100 1.395 0.0100 +47W C4 C5 SINGLE y 1.390 0.0100 1.390 0.0100 +47W C5 O6 SINGLE n 1.366 0.0100 1.366 0.0100 +47W C5 C20 DOUBLE y 1.384 0.0100 1.384 0.0100 +47W O6 C7 SINGLE n 1.431 0.0132 1.431 0.0132 +47W C7 C8 SINGLE n 1.467 0.0106 1.467 0.0106 +47W C8 C9 TRIPLE n 1.199 0.0104 1.199 0.0104 +47W C9 C10 SINGLE n 1.438 0.0100 1.438 0.0100 +47W C10 C11 DOUBLE y 1.417 0.0100 1.417 0.0100 +47W C10 C19 SINGLE y 1.377 0.0121 1.377 0.0121 +47W C11 C12 SINGLE y 1.363 0.0100 1.363 0.0100 +47W C12 C13 DOUBLE y 1.415 0.0121 1.415 0.0121 +47W C13 C14 SINGLE y 1.415 0.0121 1.415 0.0121 +47W C13 C18 SINGLE y 1.412 0.0100 1.412 0.0100 +47W C14 C15 DOUBLE y 1.361 0.0200 1.361 0.0200 +47W C15 N16 SINGLE y 1.363 0.0112 1.363 0.0112 +47W N16 C17 DOUBLE y 1.316 0.0154 1.316 0.0154 +47W C17 C18 SINGLE y 1.410 0.0200 1.410 0.0200 +47W C18 C19 DOUBLE y 1.412 0.0100 1.412 0.0100 +47W C20 C21 SINGLE y 1.385 0.0100 1.385 0.0100 +47W C21 C22 DOUBLE y 1.394 0.0100 1.394 0.0100 +47W C22 C23 SINGLE n 1.506 0.0100 1.506 0.0100 +47W C23 N24 SINGLE n 1.509 0.0100 1.509 0.0100 +47W N24 C26 SINGLE n 1.498 0.0100 1.498 0.0100 +47W N24 C32 SINGLE n 1.498 0.0100 1.498 0.0100 +47W C26 C27 SINGLE n 1.506 0.0113 1.506 0.0113 +47W C27 N28 SINGLE n 1.488 0.0157 1.488 0.0157 +47W N28 C31 SINGLE n 1.488 0.0157 1.488 0.0157 +47W C31 C32 SINGLE n 1.506 0.0113 1.506 0.0113 +47W C1 H1 SINGLE n 1.092 0.0100 0.971 0.0159 +47W C1 H1A SINGLE n 1.092 0.0100 0.971 0.0159 +47W C1 H1B SINGLE n 1.092 0.0100 0.971 0.0159 +47W C4 H4 SINGLE n 1.085 0.0150 0.941 0.0134 +47W C7 H7 SINGLE n 1.092 0.0100 0.979 0.0108 +47W C7 H7A SINGLE n 1.092 0.0100 0.979 0.0108 +47W C11 H11 SINGLE n 1.085 0.0150 0.944 0.0182 +47W C12 H12 SINGLE n 1.085 0.0150 0.944 0.0132 +47W C14 H14 SINGLE n 1.085 0.0150 0.957 0.0200 +47W C15 H15 SINGLE n 1.085 0.0150 0.944 0.0172 +47W C17 H17 SINGLE n 1.085 0.0150 0.943 0.0200 +47W C19 H19 SINGLE n 1.085 0.0150 0.945 0.0200 +47W C20 H20 SINGLE n 1.085 0.0150 0.942 0.0174 +47W C21 H21 SINGLE n 1.085 0.0150 0.944 0.0143 +47W C23 H23 SINGLE n 1.092 0.0100 0.979 0.0200 +47W C23 H23A SINGLE n 1.092 0.0100 0.979 0.0200 +47W N24 HN24 SINGLE n 1.018 0.0520 0.888 0.0200 +47W C26 H26 SINGLE n 1.092 0.0100 0.974 0.0142 +47W C26 H26A SINGLE n 1.092 0.0100 0.974 0.0142 +47W C27 H27 SINGLE n 1.092 0.0100 0.975 0.0143 +47W C27 H27A SINGLE n 1.092 0.0100 0.975 0.0143 +47W N28 HN28 SINGLE n 1.018 0.0520 0.911 0.0200 +47W N28 HN2A SINGLE n 1.018 0.0520 0.911 0.0200 +47W C31 H31 SINGLE n 1.092 0.0100 0.975 0.0143 +47W C31 H31A SINGLE n 1.092 0.0100 0.975 0.0143 +47W C32 H32 SINGLE n 1.092 0.0100 0.974 0.0142 +47W C32 H32A SINGLE n 1.092 0.0100 0.974 0.0142 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -153,110 +215,111 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -47W O2 C1 H1 109.428 1.50 -47W O2 C1 H1A 109.428 1.50 -47W O2 C1 H1B 109.428 1.50 -47W H1 C1 H1A 109.509 1.50 -47W H1 C1 H1B 109.509 1.50 -47W H1A C1 H1B 109.509 1.50 -47W C1 O2 C3 118.009 1.50 -47W O2 C3 C4 122.181 1.50 -47W O2 C3 C22 116.963 2.07 -47W C4 C3 C22 120.857 1.50 -47W C3 C4 C5 119.254 1.50 -47W C3 C4 H4 120.354 1.50 -47W C5 C4 H4 120.385 1.50 -47W C4 C5 O6 119.325 3.00 -47W C4 C5 C20 120.808 1.50 -47W O6 C5 C20 119.867 3.00 -47W C5 O6 C7 116.888 1.50 -47W O6 C7 C8 110.183 2.27 -47W O6 C7 H7 109.530 1.50 -47W O6 C7 H7A 109.530 1.50 -47W C8 C7 H7 109.370 1.50 -47W C8 C7 H7A 109.370 1.50 -47W H7 C7 H7A 108.247 1.50 -47W C7 C8 C9 180.000 3.00 -47W C8 C9 C10 177.148 2.11 -47W C9 C10 C11 120.243 1.50 -47W C9 C10 C19 121.103 1.50 -47W C11 C10 C19 118.654 1.50 -47W C10 C11 C12 121.447 1.50 -47W C10 C11 H11 119.254 1.50 -47W C12 C11 H11 119.299 1.50 -47W C11 C12 C13 121.224 1.50 -47W C11 C12 H12 119.476 1.50 -47W C13 C12 H12 119.300 1.50 -47W C12 C13 C14 122.960 1.50 -47W C12 C13 C18 118.530 1.50 -47W C14 C13 C18 118.510 1.50 -47W C13 C14 C15 118.771 1.50 -47W C13 C14 H14 120.453 1.50 -47W C15 C14 H14 120.776 1.50 -47W C14 C15 N16 123.308 1.50 -47W C14 C15 H15 118.969 1.51 -47W N16 C15 H15 117.715 1.50 -47W C15 N16 C17 116.246 1.50 -47W N16 C17 C18 124.206 1.50 -47W N16 C17 H17 117.784 1.50 -47W C18 C17 H17 118.009 1.50 -47W C13 C18 C17 118.967 1.50 -47W C13 C18 C19 119.242 1.50 -47W C17 C18 C19 121.791 1.50 -47W C10 C19 C18 120.903 1.50 -47W C10 C19 H19 119.484 1.50 -47W C18 C19 H19 119.613 1.50 -47W C5 C20 C21 119.874 1.50 -47W C5 C20 H20 120.044 1.50 -47W C21 C20 H20 120.082 1.50 -47W C20 C21 C22 121.048 1.50 -47W C20 C21 H21 119.500 1.50 -47W C22 C21 H21 119.452 1.50 -47W C3 C22 C21 118.165 1.50 -47W C3 C22 C23 120.584 1.50 -47W C21 C22 C23 121.252 1.50 -47W C22 C23 N24 113.810 1.50 -47W C22 C23 H23 108.796 1.50 -47W C22 C23 H23A 108.796 1.50 -47W N24 C23 H23 108.774 1.50 -47W N24 C23 H23A 108.774 1.50 -47W H23 C23 H23A 107.840 1.50 -47W C23 N24 C26 111.669 1.84 -47W C23 N24 C32 111.669 1.84 -47W C23 N24 HN24 106.403 3.00 -47W C26 N24 C32 109.903 1.50 -47W C26 N24 HN24 107.701 2.35 -47W C32 N24 HN24 107.701 2.35 -47W N24 C26 C27 110.935 1.50 -47W N24 C26 H26 109.191 1.50 -47W N24 C26 H26A 109.191 1.50 -47W C27 C26 H26 109.562 1.50 -47W C27 C26 H26A 109.562 1.50 -47W H26 C26 H26A 108.272 1.50 -47W C26 C27 N28 110.579 1.50 -47W C26 C27 H27 109.538 1.50 -47W C26 C27 H27A 109.538 1.50 -47W N28 C27 H27 109.368 1.50 -47W N28 C27 H27A 109.368 1.50 -47W H27 C27 H27A 108.331 1.50 -47W C27 N28 C31 111.358 1.50 -47W C27 N28 HN28 109.312 1.93 -47W C27 N28 HN2A 109.312 1.93 -47W C31 N28 HN28 109.312 1.93 -47W C31 N28 HN2A 109.312 1.93 -47W HN28 N28 HN2A 108.164 2.55 -47W N28 C31 C32 110.579 1.50 -47W N28 C31 H31 109.368 1.50 -47W N28 C31 H31A 109.368 1.50 -47W C32 C31 H31 109.538 1.50 -47W C32 C31 H31A 109.538 1.50 -47W H31 C31 H31A 108.331 1.50 -47W N24 C32 C31 110.935 1.50 -47W N24 C32 H32 109.191 1.50 -47W N24 C32 H32A 109.191 1.50 -47W C31 C32 H32 109.562 1.50 -47W C31 C32 H32A 109.562 1.50 -47W H32 C32 H32A 108.272 1.50 +47W O2 C1 H1 109.437 1.50 +47W O2 C1 H1A 109.437 1.50 +47W O2 C1 H1B 109.437 1.50 +47W H1 C1 H1A 109.501 1.55 +47W H1 C1 H1B 109.501 1.55 +47W H1A C1 H1B 109.501 1.55 +47W C1 O2 C3 117.934 2.75 +47W O2 C3 C4 123.124 1.50 +47W O2 C3 C22 116.122 1.50 +47W C4 C3 C22 120.754 1.50 +47W C3 C4 C5 119.235 1.50 +47W C3 C4 H4 120.331 1.50 +47W C5 C4 H4 120.434 1.50 +47W C4 C5 O6 119.412 3.00 +47W C4 C5 C20 120.810 1.50 +47W O6 C5 C20 119.777 3.00 +47W C5 O6 C7 117.406 1.50 +47W O6 C7 C8 110.135 3.00 +47W O6 C7 H7 109.505 1.50 +47W O6 C7 H7A 109.505 1.50 +47W C8 C7 H7 109.317 1.50 +47W C8 C7 H7A 109.317 1.50 +47W H7 C7 H7A 108.228 1.50 +47W C7 C8 C9 180.000 3.00 +47W C8 C9 C10 180.000 3.00 +47W C9 C10 C11 120.101 1.50 +47W C9 C10 C19 120.834 1.50 +47W C11 C10 C19 119.065 1.50 +47W C10 C11 C12 120.857 1.50 +47W C10 C11 H11 119.650 1.50 +47W C12 C11 H11 119.492 1.50 +47W C11 C12 C13 121.209 1.50 +47W C11 C12 H12 119.478 1.50 +47W C13 C12 H12 119.313 1.50 +47W C12 C13 C14 122.504 3.00 +47W C12 C13 C18 118.707 1.50 +47W C14 C13 C18 118.790 3.00 +47W C13 C14 C15 118.480 3.00 +47W C13 C14 H14 120.640 2.68 +47W C15 C14 H14 120.880 2.05 +47W C14 C15 N16 123.501 1.50 +47W C14 C15 H15 118.740 1.74 +47W N16 C15 H15 117.759 1.50 +47W C15 N16 C17 116.989 3.00 +47W N16 C17 C18 123.237 3.00 +47W N16 C17 H17 118.406 3.00 +47W C18 C17 H17 118.356 3.00 +47W C13 C18 C17 119.003 1.59 +47W C13 C18 C19 119.182 1.50 +47W C17 C18 C19 121.815 3.00 +47W C10 C19 C18 120.981 1.50 +47W C10 C19 H19 119.451 1.50 +47W C18 C19 H19 119.569 1.50 +47W C5 C20 C21 119.887 1.50 +47W C5 C20 H20 120.033 1.50 +47W C21 C20 H20 120.081 1.50 +47W C20 C21 C22 121.022 1.50 +47W C20 C21 H21 119.514 1.50 +47W C22 C21 H21 119.463 1.50 +47W C3 C22 C21 118.291 1.50 +47W C3 C22 C23 120.622 1.86 +47W C21 C22 C23 121.087 1.50 +47W C22 C23 N24 113.432 3.00 +47W C22 C23 H23 109.035 1.50 +47W C22 C23 H23A 109.035 1.50 +47W N24 C23 H23 108.748 1.50 +47W N24 C23 H23A 108.748 1.50 +47W H23 C23 H23A 108.045 2.00 +47W C23 N24 C26 111.579 3.00 +47W C23 N24 C32 111.579 3.00 +47W C23 N24 HN24 107.084 3.00 +47W C26 N24 C32 109.851 1.50 +47W C26 N24 HN24 107.746 3.00 +47W C32 N24 HN24 107.746 3.00 +47W N24 C26 C27 111.069 1.50 +47W N24 C26 H26 109.243 1.50 +47W N24 C26 H26A 109.243 1.50 +47W C27 C26 H26 109.424 1.50 +47W C27 C26 H26A 109.424 1.50 +47W H26 C26 H26A 108.270 1.50 +47W C26 C27 N28 110.971 3.00 +47W C26 C27 H27 109.417 1.50 +47W C26 C27 H27A 109.417 1.50 +47W N28 C27 H27 109.365 1.98 +47W N28 C27 H27A 109.365 1.98 +47W H27 C27 H27A 108.299 2.50 +47W C27 N28 C31 111.319 1.50 +47W C27 N28 HN28 109.304 3.00 +47W C27 N28 HN2A 109.304 3.00 +47W C31 N28 HN28 109.304 3.00 +47W C31 N28 HN2A 109.304 3.00 +47W HN28 N28 HN2A 108.114 3.00 +47W N28 C31 C32 110.971 3.00 +47W N28 C31 H31 109.365 1.98 +47W N28 C31 H31A 109.365 1.98 +47W C32 C31 H31 109.417 1.50 +47W C32 C31 H31A 109.417 1.50 +47W H31 C31 H31A 108.299 2.50 +47W N24 C32 C31 111.069 1.50 +47W N24 C32 H32 109.243 1.50 +47W N24 C32 H32A 109.243 1.50 +47W C31 C32 H32 109.424 1.50 +47W C31 C32 H32A 109.424 1.50 +47W H32 C32 H32A 108.270 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -267,38 +330,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -47W sp3_sp3_47 H1 C1 O2 C3 -60.000 10.0 3 -47W const_sp2_sp2_5 C10 C11 C12 C13 0.000 5.0 2 -47W const_10 C11 C12 C13 C14 180.000 10.0 2 -47W const_23 C12 C13 C14 C15 180.000 10.0 2 -47W const_14 C12 C13 C18 C17 180.000 10.0 2 -47W const_25 C13 C14 C15 N16 0.000 10.0 2 -47W const_29 C14 C15 N16 C17 0.000 10.0 2 -47W const_31 C18 C17 N16 C15 0.000 10.0 2 -47W const_33 N16 C17 C18 C13 0.000 10.0 2 -47W const_17 C13 C18 C19 C10 0.000 10.0 2 -47W const_49 C5 C20 C21 C22 0.000 10.0 2 -47W sp2_sp2_1 C4 C3 O2 C1 180.000 5.0 2 -47W const_54 C20 C21 C22 C23 180.000 10.0 2 -47W sp2_sp3_2 C3 C22 C23 N24 -90.000 10.0 6 -47W sp3_sp3_57 C22 C23 N24 C26 -60.000 10.0 3 -47W sp3_sp3_3 C27 C26 N24 C23 -60.000 10.0 3 -47W sp3_sp3_66 C31 C32 N24 C23 -60.000 10.0 3 -47W sp3_sp3_10 N24 C26 C27 N28 -60.000 10.0 3 -47W sp3_sp3_19 C26 C27 N28 C31 60.000 10.0 3 -47W sp3_sp3_28 C32 C31 N28 C27 -60.000 10.0 3 -47W sp3_sp3_37 N28 C31 C32 N24 60.000 10.0 3 -47W const_60 C23 C22 C3 O2 0.000 10.0 2 -47W const_39 O2 C3 C4 C5 180.000 10.0 2 -47W const_42 C3 C4 C5 O6 180.000 10.0 2 -47W const_46 C21 C20 C5 O6 180.000 10.0 2 -47W sp2_sp2_3 C4 C5 O6 C7 180.000 5.0 2 -47W sp3_sp3_50 C8 C7 O6 C5 180.000 10.0 3 -47W sp3_sp3_53 C9 C8 C7 O6 180.000 10.0 3 -47W other_tor_1 C7 C8 C9 C10 180.000 10.0 1 -47W other_tor_2 C8 C9 C10 C11 90.000 10.0 1 -47W const_sp2_sp2_3 C9 C10 C11 C12 180.000 5.0 2 -47W const_63 C9 C10 C19 C18 180.000 10.0 2 +47W sp2_sp3_1 H1 C1 O2 C3 -60.000 20.0 3 +47W const_0 C10 C11 C12 C13 0.000 0.0 1 +47W const_1 C11 C12 C13 C14 180.000 0.0 1 +47W const_2 C12 C13 C14 C15 180.000 0.0 1 +47W const_3 C12 C13 C18 C17 180.000 0.0 1 +47W const_4 C13 C14 C15 N16 0.000 0.0 1 +47W const_5 C14 C15 N16 C17 0.000 0.0 1 +47W const_6 C18 C17 N16 C15 0.000 0.0 1 +47W const_7 N16 C17 C18 C13 0.000 0.0 1 +47W const_8 C13 C18 C19 C10 0.000 0.0 1 +47W const_9 C5 C20 C21 C22 0.000 0.0 1 +47W sp2_sp2_1 C4 C3 O2 C1 180.000 5.0 2 +47W const_10 C20 C21 C22 C23 180.000 0.0 1 +47W sp2_sp3_2 C3 C22 C23 N24 -90.000 20.0 6 +47W sp3_sp3_1 C22 C23 N24 C26 -60.000 10.0 3 +47W sp3_sp3_2 C27 C26 N24 C23 -60.000 10.0 3 +47W sp3_sp3_3 C31 C32 N24 C23 -60.000 10.0 3 +47W sp3_sp3_4 N24 C26 C27 N28 -60.000 10.0 3 +47W sp3_sp3_5 C26 C27 N28 C31 60.000 10.0 3 +47W sp3_sp3_6 C32 C31 N28 C27 -60.000 10.0 3 +47W sp3_sp3_7 N28 C31 C32 N24 60.000 10.0 3 +47W const_11 C23 C22 C3 O2 0.000 0.0 1 +47W const_12 O2 C3 C4 C5 180.000 0.0 1 +47W const_13 C3 C4 C5 O6 180.000 0.0 1 +47W const_14 C21 C20 C5 O6 180.000 0.0 1 +47W sp2_sp2_2 C4 C5 O6 C7 180.000 5.0 2 +47W sp2_sp3_3 C8 C7 O6 C5 180.000 20.0 3 +47W const_15 C9 C10 C11 C12 180.000 0.0 1 +47W const_16 C9 C10 C19 C18 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -307,60 +368,99 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -47W chir_1 N24 C26 C32 C23 both +47W chir_1 N24 C26 C32 C23 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -47W plan-1 C10 0.020 -47W plan-1 C11 0.020 -47W plan-1 C12 0.020 -47W plan-1 C13 0.020 -47W plan-1 C14 0.020 -47W plan-1 C15 0.020 -47W plan-1 C17 0.020 -47W plan-1 C18 0.020 -47W plan-1 C19 0.020 -47W plan-1 C9 0.020 -47W plan-1 H11 0.020 -47W plan-1 H12 0.020 -47W plan-1 H14 0.020 -47W plan-1 H15 0.020 -47W plan-1 H17 0.020 -47W plan-1 H19 0.020 -47W plan-1 N16 0.020 -47W plan-2 C20 0.020 -47W plan-2 C21 0.020 -47W plan-2 C22 0.020 -47W plan-2 C23 0.020 -47W plan-2 C3 0.020 -47W plan-2 C4 0.020 -47W plan-2 C5 0.020 -47W plan-2 H20 0.020 -47W plan-2 H21 0.020 -47W plan-2 H4 0.020 -47W plan-2 O2 0.020 -47W plan-2 O6 0.020 +47W plan-1 C10 0.020 +47W plan-1 C11 0.020 +47W plan-1 C12 0.020 +47W plan-1 C13 0.020 +47W plan-1 C14 0.020 +47W plan-1 C17 0.020 +47W plan-1 C18 0.020 +47W plan-1 C19 0.020 +47W plan-1 C9 0.020 +47W plan-1 H11 0.020 +47W plan-1 H12 0.020 +47W plan-1 H19 0.020 +47W plan-2 C12 0.020 +47W plan-2 C13 0.020 +47W plan-2 C14 0.020 +47W plan-2 C15 0.020 +47W plan-2 C17 0.020 +47W plan-2 C18 0.020 +47W plan-2 C19 0.020 +47W plan-2 H14 0.020 +47W plan-2 H15 0.020 +47W plan-2 H17 0.020 +47W plan-2 N16 0.020 +47W plan-3 C20 0.020 +47W plan-3 C21 0.020 +47W plan-3 C22 0.020 +47W plan-3 C23 0.020 +47W plan-3 C3 0.020 +47W plan-3 C4 0.020 +47W plan-3 C5 0.020 +47W plan-3 H20 0.020 +47W plan-3 H21 0.020 +47W plan-3 H4 0.020 +47W plan-3 O2 0.020 +47W plan-3 O6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +47W ring-1 C10 YES +47W ring-1 C11 YES +47W ring-1 C12 YES +47W ring-1 C13 YES +47W ring-1 C18 YES +47W ring-1 C19 YES +47W ring-2 C13 YES +47W ring-2 C14 YES +47W ring-2 C15 YES +47W ring-2 N16 YES +47W ring-2 C17 YES +47W ring-2 C18 YES +47W ring-3 C3 YES +47W ring-3 C4 YES +47W ring-3 C5 YES +47W ring-3 C20 YES +47W ring-3 C21 YES +47W ring-3 C22 YES +47W ring-4 N24 NO +47W ring-4 C26 NO +47W ring-4 C27 NO +47W ring-4 N28 NO +47W ring-4 C31 NO +47W ring-4 C32 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -47W SMILES ACDLabs 12.01 O(c3c(ccc(OCC#Cc1cc2c(cc1)ccnc2)c3)C[NH+]4CC[NH2+]CC4)C -47W InChI InChI 1.03 InChI=1S/C24H25N3O2/c1-28-24-16-23(7-6-21(24)18-27-12-10-25-11-13-27)29-14-2-3-19-4-5-20-8-9-26-17-22(20)15-19/h4-9,15-17,25H,10-14,18H2,1H3/p+2 -47W InChIKey InChI 1.03 SSBLXEABMBMHKV-UHFFFAOYSA-P -47W SMILES_CANONICAL CACTVS 3.385 COc1cc(OCC#Cc2ccc3ccncc3c2)ccc1C[NH+]4CC[NH2+]CC4 -47W SMILES CACTVS 3.385 COc1cc(OCC#Cc2ccc3ccncc3c2)ccc1C[NH+]4CC[NH2+]CC4 -47W SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 COc1cc(ccc1C[NH+]2CC[NH2+]CC2)OCC#Cc3ccc4ccncc4c3 -47W SMILES "OpenEye OEToolkits" 1.7.6 COc1cc(ccc1C[NH+]2CC[NH2+]CC2)OCC#Cc3ccc4ccncc4c3 +47W SMILES ACDLabs 12.01 "O(c3c(ccc(OCC#Cc1cc2c(cc1)ccnc2)c3)C[NH+]4CC[NH2+]CC4)C" +47W InChI InChI 1.03 "InChI=1S/C24H25N3O2/c1-28-24-16-23(7-6-21(24)18-27-12-10-25-11-13-27)29-14-2-3-19-4-5-20-8-9-26-17-22(20)15-19/h4-9,15-17,25H,10-14,18H2,1H3/p+2" +47W InChIKey InChI 1.03 SSBLXEABMBMHKV-UHFFFAOYSA-P +47W SMILES_CANONICAL CACTVS 3.385 "COc1cc(OCC#Cc2ccc3ccncc3c2)ccc1C[NH+]4CC[NH2+]CC4" +47W SMILES CACTVS 3.385 "COc1cc(OCC#Cc2ccc3ccncc3c2)ccc1C[NH+]4CC[NH2+]CC4" +47W SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cc(ccc1C[NH+]2CC[NH2+]CC2)OCC#Cc3ccc4ccncc4c3" +47W SMILES "OpenEye OEToolkits" 1.7.6 "COc1cc(ccc1C[NH+]2CC[NH2+]CC2)OCC#Cc3ccc4ccncc4c3" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -47W acedrg 243 "dictionary generator" -47W acedrg_database 11 "data source" -47W rdkit 2017.03.2 "Chemoinformatics tool" -47W refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +47W acedrg 326 "dictionary generator" +47W acedrg_database 12 "data source" +47W rdkit 2023.03.3 "Chemoinformatics tool" +47W servalcat 0.4.120 'optimization tool' diff --git a/4/486.cif b/4/486.cif index 380149703..d95c00e7e 100644 --- a/4/486.cif +++ b/4/486.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,167 +7,241 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -486 486 "11-(4-DIMETHYLAMINO-PHENYL)-17-HYDROXY-13-METHYL-17-PROP-1-YNYL-1,2,6,7,8,11,12,13,14,15,16,17-DODEC AHYDRO-CYCLOPENTA[A]PHENANTHREN-3-ONE" NON-POLYMER 67 32 . -# +486 486 "11-(4-DIMETHYLAMINO-PHENYL)-17-HYDROXY-13-METHYL-17-PROP-1-YNYL-1,2,6,7,8,11,12,13,14,15,16,17-DODEC AHYDRO-CYCLOPENTA[A]PHENANTHREN-3-ONE" NON-POLYMER 67 32 . + data_comp_486 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -486 O30 O O 0 -5.065 17.987 2.364 -486 C2 C CR6 0 -4.468 16.957 2.634 -486 C1 C CH2 0 -5.154 15.779 3.250 -486 C3 C CR16 0 -3.056 16.799 2.381 -486 C4 C CR66 0 -2.303 15.805 3.014 -486 C7 C CH2 0 -0.879 16.124 3.397 -486 C5 C CR66 0 -2.893 14.597 3.260 -486 C6 C CH2 0 -4.384 14.483 3.020 -486 C10 C CR66 0 -2.152 13.525 3.677 -486 C14 C CH1 0 -2.746 12.136 3.886 -486 C18 C CR6 0 -3.212 11.486 2.579 -486 C22 C CR16 0 -2.570 11.683 1.356 -486 C23 C CR16 0 -3.026 11.075 0.199 -486 C24 C CR6 0 -4.167 10.243 0.209 -486 N27 N N 0 -4.626 9.640 -0.935 -486 C29 C CH3 0 -4.952 8.227 -0.960 -486 C28 C CH3 0 -4.802 10.392 -2.163 -486 C25 C CR16 0 -4.813 10.059 1.451 -486 C26 C CR16 0 -4.342 10.670 2.600 -486 C13 C CH2 0 -1.917 11.128 4.712 -486 C12 C CT 0 -0.392 11.212 4.586 -486 C19 C CH3 0 0.059 10.707 3.197 -486 C17 C CT 0 0.475 10.489 5.682 -486 C31 C CSP 0 -0.118 10.561 7.037 -486 C30 C CSP 0 -0.585 10.537 8.130 -486 C32 C CH3 0 -1.201 10.499 9.454 -486 O3 O OH1 0 0.740 9.109 5.388 -486 C16 C CH2 0 1.809 11.288 5.653 -486 C15 C CH2 0 1.498 12.654 4.994 -486 C11 C CH1 0 -0.024 12.682 4.860 -486 C9 C CH1 0 -0.650 13.691 3.909 -486 C8 C CH2 0 -0.307 15.107 4.366 -486 HC1A H H 0 -5.250 15.932 4.212 -486 HC12 H H 0 -6.051 15.696 2.868 -486 HC3 H H 0 -2.646 17.388 1.781 -486 HC71 H H 0 -0.325 16.145 2.588 -486 HC72 H H 0 -0.847 17.013 3.807 -486 HC61 H H 0 -4.528 14.186 2.100 -486 HC62 H H 0 -4.762 13.798 3.602 -486 HC14 H H 0 -3.564 12.262 4.423 -486 HC22 H H 0 -1.805 12.230 1.310 -486 HC23 H H 0 -2.570 11.220 -0.613 -486 H291 H H 0 -4.442 7.758 -0.279 -486 H292 H H 0 -4.736 7.857 -1.832 -486 H293 H H 0 -5.900 8.109 -0.788 -486 H281 H H 0 -4.955 11.329 -1.957 -486 H282 H H 0 -5.564 10.044 -2.654 -486 H283 H H 0 -4.004 10.311 -2.710 -486 HC25 H H 0 -5.577 9.510 1.496 -486 HC26 H H 0 -4.794 10.526 3.415 -486 H131 H H 0 -2.196 10.219 4.470 -486 H132 H H 0 -2.159 11.256 5.650 -486 H191 H H 0 -0.089 11.388 2.534 -486 H192 H H 0 -0.452 9.914 2.957 -486 H193 H H 0 1.007 10.482 3.201 -486 H321 H H 0 -0.828 9.762 9.965 -486 H322 H H 0 -2.160 10.376 9.363 -486 H323 H H 0 -1.025 11.334 9.918 -486 HO3 H H 0 1.338 8.822 5.919 -486 H161 H H 0 2.486 10.804 5.128 -486 H162 H H 0 2.158 11.419 6.564 -486 H151 H H 0 1.924 12.723 4.119 -486 H152 H H 0 1.810 13.389 5.555 -486 HC11 H H 0 -0.373 12.906 5.756 -486 HC9 H H 0 -0.218 13.572 3.038 -486 HC81 H H 0 -0.675 15.264 5.258 -486 HC82 H H 0 0.663 15.218 4.411 +486 O30 O30 O O 0 -5.100 18.143 3.103 +486 C2 C2 C CR6 0 -4.501 17.078 3.090 +486 C1 C1 C CH2 0 -5.229 15.773 3.066 +486 C3 C3 C CR16 0 -3.058 17.025 3.043 +486 C4 C4 C CR66 0 -2.299 15.832 3.146 +486 C7 C7 C CH2 0 -0.803 15.918 2.939 +486 C5 C5 C CR66 0 -2.911 14.584 3.442 +486 C6 C6 C CH2 0 -4.440 14.562 3.555 +486 C10 C10 C CR66 0 -2.102 13.440 3.679 +486 C14 C14 C CH1 0 -2.663 12.017 3.823 +486 C18 C18 C CR6 0 -3.139 11.421 2.495 +486 C22 C22 C CR16 0 -2.449 11.559 1.287 +486 C23 C23 C CR16 0 -2.923 11.019 0.105 +486 C24 C24 C CR6 0 -4.104 10.241 0.059 +486 N27 N27 N NH0 0 -4.606 9.720 -1.140 +486 C29 C29 C CH3 0 -5.254 8.408 -1.213 +486 C28 C28 C CH3 0 -4.651 10.501 -2.381 +486 C25 C25 C CR16 0 -4.818 10.147 1.277 +486 C26 C26 C CR16 0 -4.336 10.699 2.450 +486 C13 C13 C CH2 0 -1.864 10.990 4.676 +486 C12 C12 C CT 0 -0.335 11.134 4.764 +486 C19 C19 C CH3 0 0.298 10.442 3.513 +486 C17 C17 C CT 0 0.384 10.559 6.049 +486 C31 C31 C CSP 0 -0.399 10.694 7.302 +486 C30 C30 C CSP 0 -1.026 10.802 8.306 +486 C32 C32 C CH3 0 -1.797 10.934 9.540 +486 O3 O3 O OH1 0 0.803 9.189 5.975 +486 C16 C16 C CH2 0 1.663 11.442 6.222 +486 C15 C15 C CH2 0 1.466 12.705 5.373 +486 C11 C11 C CH1 0 -0.025 12.654 4.930 +486 C9 C9 C CH1 0 -0.559 13.549 3.795 +486 C8 C8 C CH2 0 -0.072 15.000 3.905 +486 HC1A HC1A H H 0 -5.532 15.604 2.149 +486 HC12 HC12 H H 0 -6.042 15.861 3.606 +486 HC3 HC3 H H 0 -2.614 17.841 2.940 +486 HC71 HC71 H H 0 -0.499 16.836 3.080 +486 HC72 HC72 H H 0 -0.586 15.667 2.020 +486 HC61 HC61 H H 0 -4.773 13.786 3.061 +486 HC62 HC62 H H 0 -4.670 14.415 4.496 +486 HC14 HC14 H H 0 -3.498 12.167 4.323 +486 HC22 HC22 H H 0 -1.637 12.036 1.273 +486 HC23 HC23 H H 0 -2.409 11.121 -0.678 +486 H291 H291 H H 0 -4.985 7.860 -0.455 +486 H292 H292 H H 0 -4.991 7.946 -2.032 +486 H293 H293 H H 0 -6.222 8.518 -1.200 +486 H281 H281 H H 0 -4.463 11.437 -2.199 +486 H282 H282 H H 0 -5.538 10.442 -2.785 +486 H283 H283 H H 0 -3.989 10.159 -3.008 +486 HC25 HC25 H H 0 -5.626 9.666 1.302 +486 HC26 HC26 H H 0 -4.833 10.585 3.243 +486 H131 H131 H H 0 -2.071 10.105 4.349 +486 H132 H132 H H 0 -2.223 11.038 5.569 +486 H191 H191 H H 0 1.269 10.492 3.539 +486 H192 H192 H H 0 -0.009 10.870 2.696 +486 H193 H193 H H 0 0.038 9.501 3.486 +486 H321 H321 H H 0 -2.743 11.055 9.360 +486 H322 H322 H H 0 -1.504 11.697 10.065 +486 H323 H323 H H 0 -1.709 10.148 10.103 +486 HO3 HO3 H H 0 0.132 8.669 5.987 +486 H161 H161 H H 0 2.456 10.950 5.916 +486 H162 H162 H H 0 1.796 11.684 7.165 +486 H151 H151 H H 0 2.057 12.706 4.608 +486 H152 H152 H H 0 1.645 13.498 5.896 +486 HC11 HC11 H H 0 -0.525 12.955 5.723 +486 HC9 HC9 H H 0 -0.194 13.207 2.953 +486 HC81 HC81 H H 0 -0.206 15.324 4.807 +486 HC82 HC82 H H 0 0.874 15.041 3.712 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +486 O30 O(C[6]C[6]2) +486 C2 C[6](C[6]C[6,6]H)(C[6]C[6]HH)(O){1|C<3>,1|C<4>,2|H<1>} +486 C1 C[6](C[6]C[6,6]HH)(C[6]C[6]O)(H)2{1|H<1>,2|C<3>} +486 C3 C[6](C[6,6]C[6,6]C[6])(C[6]C[6]O)(H){1|C<3>,2|C<4>,4|H<1>} +486 C4 C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(C[6]C[6]H){1|O<1>,3|C<4>,4|H<1>} +486 C7 C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>} +486 C5 C[6,6](C[6,6]C[6,6]C[6])(C[6,6]C[6]2)(C[6]C[6]HH){2|C<3>,3|C<4>,7|H<1>} +486 C6 C[6](C[6,6]C[6,6]2)(C[6]C[6]HH)(H)2{1|C<3>,1|O<1>,3|C<4>} +486 C10 C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6])(C[6]C[6a]C[6]H){3|C<3>,4|C<4>,7|H<1>} +486 C14 C[6](C[6,6]C[6,6]2)(C[6]C[5,6]HH)(C[6a]C[6a]2)(H){3|C<3>,3|H<1>,5|C<4>} +486 C18 C[6a](C[6]C[6,6]C[6]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>} +486 C22 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>} +486 C23 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +486 C24 C[6a](C[6a]C[6a]H)2(NCC){1|C<3>,2|H<1>} +486 N27 N(C[6a]C[6a]2)(CH3)2 +486 C29 C(NC[6a]C)(H)3 +486 C28 C(NC[6a]C)(H)3 +486 C25 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +486 C26 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>} +486 C13 C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6,6]C[6a]H)(H)2{1|C<2>,1|H<1>,1|O<2>,3|C<3>,3|C<4>} +486 C12 C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|C<4>,2|C<3>,6|H<1>} +486 C19 C(C[5,6]C[5,6]C[5]C[6])(H)3 +486 C17 C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OH){2|C<4>,5|H<1>} +486 C31 C(C[5]C[5,6]C[5]O)(CC) +486 C30 C(CC[5])(CH3) +486 C32 C(CC)(H)3 +486 O3 O(C[5]C[5,6]C[5]C)(H) +486 C16 C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>} +486 C15 C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(H)2{1|C<2>,1|C<3>,1|H<1>,1|O<2>,3|C<4>} +486 C11 C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<2>,1|C<3>,1|O<2>,2|C<4>,6|H<1>} +486 C9 C[6,6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6,6]C[6])(C[6]C[6]HH)(H){2|C<3>,5|C<4>,5|H<1>} +486 C8 C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6,6]HH)(H)2{1|H<1>,2|C<3>,3|C<4>} +486 HC1A H(C[6]C[6]2H) +486 HC12 H(C[6]C[6]2H) +486 HC3 H(C[6]C[6,6]C[6]) +486 HC71 H(C[6]C[6,6]C[6]H) +486 HC72 H(C[6]C[6,6]C[6]H) +486 HC61 H(C[6]C[6,6]C[6]H) +486 HC62 H(C[6]C[6,6]C[6]H) +486 HC14 H(C[6]C[6,6]C[6a]C[6]) +486 HC22 H(C[6a]C[6a]2) +486 HC23 H(C[6a]C[6a]2) +486 H291 H(CHHN) +486 H292 H(CHHN) +486 H293 H(CHHN) +486 H281 H(CHHN) +486 H282 H(CHHN) +486 H283 H(CHHN) +486 HC25 H(C[6a]C[6a]2) +486 HC26 H(C[6a]C[6a]2) +486 H131 H(C[6]C[5,6]C[6]H) +486 H132 H(C[6]C[5,6]C[6]H) +486 H191 H(CC[5,6]HH) +486 H192 H(CC[5,6]HH) +486 H193 H(CC[5,6]HH) +486 H321 H(CCHH) +486 H322 H(CCHH) +486 H323 H(CCHH) +486 HO3 H(OC[5]) +486 H161 H(C[5]C[5]2H) +486 H162 H(C[5]C[5]2H) +486 H151 H(C[5]C[5,6]C[5]H) +486 H152 H(C[5]C[5,6]C[5]H) +486 HC11 H(C[5,6]C[5,6]C[6,6]C[5]) +486 HC9 H(C[6,6]C[5,6]C[6,6]C[6]) +486 HC81 H(C[6]C[6,6]C[6]H) +486 HC82 H(C[6]C[6,6]C[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -486 O30 C2 DOUBLE n 1.220 0.0100 1.220 0.0100 -486 C2 C1 SINGLE n 1.497 0.0103 1.497 0.0103 -486 C2 C3 SINGLE n 1.444 0.0100 1.444 0.0100 -486 C1 C6 SINGLE n 1.522 0.0100 1.522 0.0100 -486 C3 C4 DOUBLE n 1.390 0.0163 1.390 0.0163 -486 C4 C7 SINGLE n 1.508 0.0116 1.508 0.0116 -486 C4 C5 SINGLE n 1.353 0.0100 1.353 0.0100 -486 C7 C8 SINGLE n 1.521 0.0113 1.521 0.0113 -486 C5 C6 SINGLE n 1.503 0.0100 1.503 0.0100 -486 C5 C10 DOUBLE n 1.349 0.0101 1.349 0.0101 -486 C10 C14 SINGLE n 1.509 0.0100 1.509 0.0100 -486 C10 C9 SINGLE n 1.516 0.0100 1.516 0.0100 -486 C14 C18 SINGLE n 1.524 0.0100 1.524 0.0100 -486 C14 C13 SINGLE n 1.530 0.0132 1.530 0.0132 -486 C18 C22 DOUBLE y 1.388 0.0100 1.388 0.0100 -486 C18 C26 SINGLE y 1.388 0.0100 1.388 0.0100 -486 C22 C23 SINGLE y 1.381 0.0100 1.381 0.0100 -486 C23 C24 DOUBLE y 1.409 0.0111 1.409 0.0111 -486 C24 N27 SINGLE n 1.369 0.0106 1.369 0.0106 -486 C24 C25 SINGLE y 1.409 0.0111 1.409 0.0111 -486 N27 C29 SINGLE n 1.447 0.0119 1.447 0.0119 -486 N27 C28 SINGLE n 1.447 0.0119 1.447 0.0119 -486 C25 C26 DOUBLE y 1.381 0.0100 1.381 0.0100 -486 C13 C12 SINGLE n 1.530 0.0101 1.530 0.0101 -486 C12 C19 SINGLE n 1.536 0.0100 1.536 0.0100 -486 C12 C17 SINGLE n 1.561 0.0100 1.561 0.0100 -486 C12 C11 SINGLE n 1.539 0.0100 1.539 0.0100 -486 C17 C31 SINGLE n 1.477 0.0100 1.477 0.0100 -486 C17 O3 SINGLE n 1.433 0.0100 1.433 0.0100 -486 C17 C16 SINGLE n 1.552 0.0100 1.552 0.0100 -486 C31 C30 TRIPLE n 1.189 0.0100 1.189 0.0100 -486 C30 C32 SINGLE n 1.461 0.0100 1.461 0.0100 -486 C16 C15 SINGLE n 1.546 0.0100 1.546 0.0100 -486 C15 C11 SINGLE n 1.527 0.0100 1.527 0.0100 -486 C11 C9 SINGLE n 1.518 0.0100 1.518 0.0100 -486 C9 C8 SINGLE n 1.526 0.0100 1.526 0.0100 -486 C1 HC1A SINGLE n 1.089 0.0100 0.979 0.0113 -486 C1 HC12 SINGLE n 1.089 0.0100 0.979 0.0113 -486 C3 HC3 SINGLE n 1.082 0.0130 0.935 0.0103 -486 C7 HC71 SINGLE n 1.089 0.0100 0.980 0.0118 -486 C7 HC72 SINGLE n 1.089 0.0100 0.980 0.0118 -486 C6 HC61 SINGLE n 1.089 0.0100 0.977 0.0100 -486 C6 HC62 SINGLE n 1.089 0.0100 0.977 0.0100 -486 C14 HC14 SINGLE n 1.089 0.0100 0.988 0.0128 -486 C22 HC22 SINGLE n 1.082 0.0130 0.943 0.0165 -486 C23 HC23 SINGLE n 1.082 0.0130 0.942 0.0183 -486 C29 H291 SINGLE n 1.089 0.0100 0.971 0.0181 -486 C29 H292 SINGLE n 1.089 0.0100 0.971 0.0181 -486 C29 H293 SINGLE n 1.089 0.0100 0.971 0.0181 -486 C28 H281 SINGLE n 1.089 0.0100 0.971 0.0181 -486 C28 H282 SINGLE n 1.089 0.0100 0.971 0.0181 -486 C28 H283 SINGLE n 1.089 0.0100 0.971 0.0181 -486 C25 HC25 SINGLE n 1.082 0.0130 0.942 0.0183 -486 C26 HC26 SINGLE n 1.082 0.0130 0.943 0.0165 -486 C13 H131 SINGLE n 1.089 0.0100 0.980 0.0154 -486 C13 H132 SINGLE n 1.089 0.0100 0.980 0.0154 -486 C19 H191 SINGLE n 1.089 0.0100 0.974 0.0200 -486 C19 H192 SINGLE n 1.089 0.0100 0.974 0.0200 -486 C19 H193 SINGLE n 1.089 0.0100 0.974 0.0200 -486 C32 H321 SINGLE n 1.089 0.0100 0.971 0.0200 -486 C32 H322 SINGLE n 1.089 0.0100 0.971 0.0200 -486 C32 H323 SINGLE n 1.089 0.0100 0.971 0.0200 -486 O3 HO3 SINGLE n 0.970 0.0120 0.848 0.0200 -486 C16 H161 SINGLE n 1.089 0.0100 0.984 0.0105 -486 C16 H162 SINGLE n 1.089 0.0100 0.984 0.0105 -486 C15 H151 SINGLE n 1.089 0.0100 0.976 0.0200 -486 C15 H152 SINGLE n 1.089 0.0100 0.976 0.0200 -486 C11 HC11 SINGLE n 1.089 0.0100 0.987 0.0104 -486 C9 HC9 SINGLE n 1.089 0.0100 0.980 0.0100 -486 C8 HC81 SINGLE n 1.089 0.0100 0.978 0.0164 -486 C8 HC82 SINGLE n 1.089 0.0100 0.978 0.0164 +486 O30 C2 DOUBLE n 1.222 0.0100 1.222 0.0100 +486 C2 C1 SINGLE n 1.495 0.0133 1.495 0.0133 +486 C2 C3 SINGLE n 1.444 0.0100 1.444 0.0100 +486 C1 C6 SINGLE n 1.517 0.0185 1.517 0.0185 +486 C3 C4 DOUBLE n 1.388 0.0200 1.388 0.0200 +486 C4 C7 SINGLE n 1.509 0.0100 1.509 0.0100 +486 C4 C5 SINGLE n 1.358 0.0200 1.358 0.0200 +486 C7 C8 SINGLE n 1.521 0.0101 1.521 0.0101 +486 C5 C6 SINGLE n 1.504 0.0146 1.504 0.0146 +486 C5 C10 DOUBLE n 1.371 0.0145 1.371 0.0145 +486 C10 C14 SINGLE n 1.516 0.0101 1.516 0.0101 +486 C10 C9 SINGLE n 1.528 0.0110 1.528 0.0110 +486 C14 C18 SINGLE n 1.521 0.0100 1.521 0.0100 +486 C14 C13 SINGLE n 1.531 0.0152 1.531 0.0152 +486 C18 C22 DOUBLE y 1.397 0.0100 1.397 0.0100 +486 C18 C26 SINGLE y 1.397 0.0100 1.397 0.0100 +486 C22 C23 SINGLE y 1.383 0.0100 1.383 0.0100 +486 C23 C24 DOUBLE y 1.405 0.0126 1.405 0.0126 +486 C24 N27 SINGLE n 1.372 0.0133 1.372 0.0133 +486 C24 C25 SINGLE y 1.405 0.0126 1.405 0.0126 +486 N27 C29 SINGLE n 1.448 0.0137 1.448 0.0137 +486 N27 C28 SINGLE n 1.448 0.0137 1.448 0.0137 +486 C25 C26 DOUBLE y 1.383 0.0100 1.383 0.0100 +486 C13 C12 SINGLE n 1.524 0.0100 1.524 0.0100 +486 C12 C19 SINGLE n 1.540 0.0100 1.540 0.0100 +486 C12 C17 SINGLE n 1.560 0.0100 1.560 0.0100 +486 C12 C11 SINGLE n 1.539 0.0100 1.539 0.0100 +486 C17 C31 SINGLE n 1.477 0.0100 1.477 0.0100 +486 C17 O3 SINGLE n 1.430 0.0100 1.430 0.0100 +486 C17 C16 SINGLE n 1.555 0.0116 1.555 0.0116 +486 C31 C30 TRIPLE n 1.189 0.0100 1.189 0.0100 +486 C30 C32 SINGLE n 1.461 0.0100 1.461 0.0100 +486 C16 C15 SINGLE n 1.535 0.0100 1.535 0.0100 +486 C15 C11 SINGLE n 1.548 0.0100 1.548 0.0100 +486 C11 C9 SINGLE n 1.522 0.0100 1.522 0.0100 +486 C9 C8 SINGLE n 1.525 0.0109 1.525 0.0109 +486 C1 HC1A SINGLE n 1.092 0.0100 0.980 0.0136 +486 C1 HC12 SINGLE n 1.092 0.0100 0.980 0.0136 +486 C3 HC3 SINGLE n 1.085 0.0150 0.934 0.0100 +486 C7 HC71 SINGLE n 1.092 0.0100 0.977 0.0106 +486 C7 HC72 SINGLE n 1.092 0.0100 0.977 0.0106 +486 C6 HC61 SINGLE n 1.092 0.0100 0.979 0.0122 +486 C6 HC62 SINGLE n 1.092 0.0100 0.979 0.0122 +486 C14 HC14 SINGLE n 1.092 0.0100 0.987 0.0153 +486 C22 HC22 SINGLE n 1.085 0.0150 0.943 0.0154 +486 C23 HC23 SINGLE n 1.085 0.0150 0.942 0.0183 +486 C29 H291 SINGLE n 1.092 0.0100 0.973 0.0189 +486 C29 H292 SINGLE n 1.092 0.0100 0.973 0.0189 +486 C29 H293 SINGLE n 1.092 0.0100 0.973 0.0189 +486 C28 H281 SINGLE n 1.092 0.0100 0.973 0.0189 +486 C28 H282 SINGLE n 1.092 0.0100 0.973 0.0189 +486 C28 H283 SINGLE n 1.092 0.0100 0.973 0.0189 +486 C25 HC25 SINGLE n 1.085 0.0150 0.942 0.0183 +486 C26 HC26 SINGLE n 1.085 0.0150 0.943 0.0154 +486 C13 H131 SINGLE n 1.092 0.0100 0.965 0.0100 +486 C13 H132 SINGLE n 1.092 0.0100 0.965 0.0100 +486 C19 H191 SINGLE n 1.092 0.0100 0.975 0.0200 +486 C19 H192 SINGLE n 1.092 0.0100 0.975 0.0200 +486 C19 H193 SINGLE n 1.092 0.0100 0.975 0.0200 +486 C32 H321 SINGLE n 1.092 0.0100 0.971 0.0200 +486 C32 H322 SINGLE n 1.092 0.0100 0.971 0.0200 +486 C32 H323 SINGLE n 1.092 0.0100 0.971 0.0200 +486 O3 HO3 SINGLE n 0.972 0.0180 0.846 0.0200 +486 C16 H161 SINGLE n 1.092 0.0100 0.982 0.0103 +486 C16 H162 SINGLE n 1.092 0.0100 0.982 0.0103 +486 C15 H151 SINGLE n 1.092 0.0100 0.967 0.0100 +486 C15 H152 SINGLE n 1.092 0.0100 0.967 0.0100 +486 C11 HC11 SINGLE n 1.092 0.0100 0.983 0.0100 +486 C9 HC9 SINGLE n 1.092 0.0100 0.980 0.0119 +486 C8 HC81 SINGLE n 1.092 0.0100 0.967 0.0100 +486 C8 HC82 SINGLE n 1.092 0.0100 0.967 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -176,141 +249,142 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -486 O30 C2 C1 121.837 1.50 -486 O30 C2 C3 121.757 1.50 -486 C1 C2 C3 116.406 1.50 -486 C2 C1 C6 112.297 2.19 -486 C2 C1 HC1A 109.137 1.50 -486 C2 C1 HC12 109.137 1.50 -486 C6 C1 HC1A 109.499 1.50 -486 C6 C1 HC12 109.499 1.50 -486 HC1A C1 HC12 107.932 1.50 -486 C2 C3 C4 121.512 1.98 -486 C2 C3 HC3 118.282 1.50 -486 C4 C3 HC3 120.206 1.50 -486 C3 C4 C7 120.721 1.50 -486 C3 C4 C5 118.177 1.88 -486 C7 C4 C5 121.102 2.42 -486 C4 C7 C8 112.008 1.50 -486 C4 C7 HC71 109.168 1.50 -486 C4 C7 HC72 109.168 1.50 -486 C8 C7 HC71 109.205 1.50 -486 C8 C7 HC72 109.205 1.50 -486 HC71 C7 HC72 107.957 1.50 -486 C4 C5 C6 119.799 1.50 -486 C4 C5 C10 119.289 3.00 -486 C6 C5 C10 120.912 2.06 -486 C1 C6 C5 112.161 1.76 -486 C1 C6 HC61 109.501 1.50 -486 C1 C6 HC62 109.501 1.50 -486 C5 C6 HC61 108.968 1.50 -486 C5 C6 HC62 108.968 1.50 -486 HC61 C6 HC62 107.335 1.50 -486 C5 C10 C14 123.760 2.06 -486 C5 C10 C9 120.435 2.79 -486 C14 C10 C9 115.805 1.74 -486 C10 C14 C18 111.713 1.67 -486 C10 C14 C13 112.161 1.76 -486 C10 C14 HC14 108.985 1.50 -486 C18 C14 C13 111.713 2.88 -486 C18 C14 HC14 107.633 1.50 -486 C13 C14 HC14 107.829 1.50 -486 C14 C18 C22 120.968 1.86 -486 C14 C18 C26 120.968 1.86 -486 C22 C18 C26 118.064 1.50 -486 C18 C22 C23 120.786 1.50 -486 C18 C22 HC22 119.647 1.50 -486 C23 C22 HC22 119.567 1.50 -486 C22 C23 C24 121.293 1.50 -486 C22 C23 HC23 119.614 1.50 -486 C24 C23 HC23 119.093 1.50 -486 C23 C24 N27 121.110 1.50 -486 C23 C24 C25 117.780 1.50 -486 N27 C24 C25 121.110 1.50 -486 C24 N27 C29 121.018 1.50 -486 C24 N27 C28 121.018 1.50 -486 C29 N27 C28 117.963 1.50 -486 N27 C29 H291 109.662 1.50 -486 N27 C29 H292 109.662 1.50 -486 N27 C29 H293 109.662 1.50 -486 H291 C29 H292 109.352 1.56 -486 H291 C29 H293 109.352 1.56 -486 H292 C29 H293 109.352 1.56 -486 N27 C28 H281 109.662 1.50 -486 N27 C28 H282 109.662 1.50 -486 N27 C28 H283 109.662 1.50 -486 H281 C28 H282 109.352 1.56 -486 H281 C28 H283 109.352 1.56 -486 H282 C28 H283 109.352 1.56 -486 C24 C25 C26 121.293 1.50 -486 C24 C25 HC25 119.093 1.50 -486 C26 C25 HC25 119.614 1.50 -486 C18 C26 C25 120.786 1.50 -486 C18 C26 HC26 119.647 1.50 -486 C25 C26 HC26 119.567 1.50 -486 C14 C13 C12 111.476 2.14 -486 C14 C13 H131 109.226 1.50 -486 C14 C13 H132 109.226 1.50 -486 C12 C13 H131 109.186 1.50 -486 C12 C13 H132 109.186 1.50 -486 H131 C13 H132 107.954 1.50 -486 C13 C12 C19 110.386 1.50 -486 C13 C12 C17 116.797 1.50 -486 C13 C12 C11 107.545 1.50 -486 C19 C12 C17 107.911 1.50 -486 C19 C12 C11 112.293 1.50 -486 C17 C12 C11 99.874 1.50 -486 C12 C19 H191 109.651 1.50 -486 C12 C19 H192 109.651 1.50 -486 C12 C19 H193 109.651 1.50 -486 H191 C19 H192 109.337 1.50 -486 H191 C19 H193 109.337 1.50 -486 H192 C19 H193 109.337 1.50 -486 C12 C17 C31 111.365 1.50 -486 C12 C17 O3 113.288 2.60 -486 C12 C17 C16 102.752 1.50 -486 C31 C17 O3 109.248 1.50 -486 C31 C17 C16 110.365 1.88 -486 O3 C17 C16 109.460 1.94 -486 C17 C31 C30 175.946 2.62 -486 C31 C30 C32 178.169 1.50 -486 C30 C32 H321 109.481 1.50 -486 C30 C32 H322 109.481 1.50 -486 C30 C32 H323 109.481 1.50 -486 H321 C32 H322 109.163 2.69 -486 H321 C32 H323 109.163 2.69 -486 H322 C32 H323 109.163 2.69 -486 C17 O3 HO3 107.535 3.00 -486 C17 C16 C15 104.443 2.26 -486 C17 C16 H161 110.432 1.50 -486 C17 C16 H162 110.432 1.50 -486 C15 C16 H161 110.386 1.50 -486 C15 C16 H162 110.386 1.50 -486 H161 C16 H162 108.495 1.50 -486 C16 C15 C11 104.122 1.50 -486 C16 C15 H151 111.069 1.50 -486 C16 C15 H152 111.069 1.50 -486 C11 C15 H151 110.972 1.50 -486 C11 C15 H152 110.972 1.50 -486 H151 C15 H152 109.060 1.50 -486 C12 C11 C15 103.848 1.50 -486 C12 C11 C9 113.477 1.91 -486 C12 C11 HC11 106.469 1.50 -486 C15 C11 C9 118.036 1.50 -486 C15 C11 HC11 106.241 1.50 -486 C9 C11 HC11 106.918 1.50 -486 C10 C9 C11 110.068 2.43 -486 C10 C9 C8 112.270 1.97 -486 C10 C9 HC9 107.068 1.50 -486 C11 C9 C8 111.579 1.50 -486 C11 C9 HC9 107.299 1.50 -486 C8 C9 HC9 107.146 1.50 -486 C7 C8 C9 110.915 1.50 -486 C7 C8 HC81 109.235 1.50 -486 C7 C8 HC82 109.235 1.50 -486 C9 C8 HC81 109.529 1.50 -486 C9 C8 HC82 109.529 1.50 -486 HC81 C8 HC82 107.970 1.50 +486 O30 C2 C1 121.847 1.50 +486 O30 C2 C3 121.782 1.50 +486 C1 C2 C3 116.372 1.50 +486 C2 C1 C6 113.220 3.00 +486 C2 C1 HC1A 109.053 1.50 +486 C2 C1 HC12 109.053 1.50 +486 C6 C1 HC1A 109.467 1.50 +486 C6 C1 HC12 109.467 1.50 +486 HC1A C1 HC12 107.914 2.91 +486 C2 C3 C4 123.447 1.50 +486 C2 C3 HC3 117.353 1.50 +486 C4 C3 HC3 119.200 1.50 +486 C3 C4 C7 120.977 1.87 +486 C3 C4 C5 118.208 3.00 +486 C7 C4 C5 120.815 3.00 +486 C4 C7 C8 111.289 3.00 +486 C4 C7 HC71 109.222 1.50 +486 C4 C7 HC72 109.222 1.50 +486 C8 C7 HC71 109.247 1.50 +486 C8 C7 HC72 109.247 1.50 +486 HC71 C7 HC72 107.919 1.50 +486 C4 C5 C6 120.260 3.00 +486 C4 C5 C10 118.375 3.00 +486 C6 C5 C10 121.365 3.00 +486 C1 C6 C5 111.706 3.00 +486 C1 C6 HC61 108.900 1.50 +486 C1 C6 HC62 108.900 1.50 +486 C5 C6 HC61 109.008 1.50 +486 C5 C6 HC62 109.008 1.50 +486 HC61 C6 HC62 107.583 1.50 +486 C5 C10 C14 123.438 3.00 +486 C5 C10 C9 120.731 3.00 +486 C14 C10 C9 115.831 2.75 +486 C10 C14 C18 111.803 2.66 +486 C10 C14 C13 111.947 3.00 +486 C10 C14 HC14 106.545 2.72 +486 C18 C14 C13 112.094 3.00 +486 C18 C14 HC14 106.651 3.00 +486 C13 C14 HC14 107.638 1.50 +486 C14 C18 C22 121.138 3.00 +486 C14 C18 C26 121.138 3.00 +486 C22 C18 C26 117.723 1.50 +486 C18 C22 C23 121.479 1.50 +486 C18 C22 HC22 119.293 1.50 +486 C23 C22 HC22 119.229 1.50 +486 C22 C23 C24 120.947 1.50 +486 C22 C23 HC23 119.793 1.50 +486 C24 C23 HC23 119.260 1.50 +486 C23 C24 N27 121.288 1.50 +486 C23 C24 C25 117.425 2.01 +486 N27 C24 C25 121.288 1.50 +486 C24 N27 C29 121.114 1.50 +486 C24 N27 C28 121.114 1.50 +486 C29 N27 C28 117.772 3.00 +486 N27 C29 H291 109.603 1.50 +486 N27 C29 H292 109.603 1.50 +486 N27 C29 H293 109.603 1.50 +486 H291 C29 H292 109.349 2.63 +486 H291 C29 H293 109.349 2.63 +486 H292 C29 H293 109.349 2.63 +486 N27 C28 H281 109.603 1.50 +486 N27 C28 H282 109.603 1.50 +486 N27 C28 H283 109.603 1.50 +486 H281 C28 H282 109.349 2.63 +486 H281 C28 H283 109.349 2.63 +486 H282 C28 H283 109.349 2.63 +486 C24 C25 C26 120.947 1.50 +486 C24 C25 HC25 119.260 1.50 +486 C26 C25 HC25 119.793 1.50 +486 C18 C26 C25 121.479 1.50 +486 C18 C26 HC26 119.293 1.50 +486 C25 C26 HC26 119.229 1.50 +486 C14 C13 C12 111.389 3.00 +486 C14 C13 H131 108.769 1.50 +486 C14 C13 H132 108.769 1.50 +486 C12 C13 H131 108.788 1.50 +486 C12 C13 H132 108.788 1.50 +486 H131 C13 H132 107.946 1.50 +486 C13 C12 C19 110.391 1.50 +486 C13 C12 C17 116.999 1.50 +486 C13 C12 C11 107.545 1.50 +486 C19 C12 C17 108.060 1.50 +486 C19 C12 C11 112.338 1.50 +486 C17 C12 C11 99.905 1.50 +486 C12 C19 H191 109.711 1.50 +486 C12 C19 H192 109.711 1.50 +486 C12 C19 H193 109.711 1.50 +486 H191 C19 H192 109.325 1.85 +486 H191 C19 H193 109.325 1.85 +486 H192 C19 H193 109.325 1.85 +486 C12 C17 C31 112.199 1.50 +486 C12 C17 O3 112.820 3.00 +486 C12 C17 C16 102.906 1.50 +486 C31 C17 O3 108.593 1.50 +486 C31 C17 C16 109.576 2.61 +486 O3 C17 C16 110.364 3.00 +486 C17 C31 C30 180.000 3.00 +486 C31 C30 C32 180.000 3.00 +486 C30 C32 H321 113.423 3.00 +486 C30 C32 H322 113.423 3.00 +486 C30 C32 H323 113.423 3.00 +486 H321 C32 H322 108.952 3.00 +486 H321 C32 H323 108.952 3.00 +486 H322 C32 H323 108.952 3.00 +486 C17 O3 HO3 108.808 3.00 +486 C17 C16 C15 104.595 3.00 +486 C17 C16 H161 110.302 1.74 +486 C17 C16 H162 110.302 1.74 +486 C15 C16 H161 110.399 1.50 +486 C15 C16 H162 110.399 1.50 +486 H161 C16 H162 108.565 1.50 +486 C16 C15 C11 104.217 1.50 +486 C16 C15 H151 111.001 1.50 +486 C16 C15 H152 111.001 1.50 +486 C11 C15 H151 110.993 1.50 +486 C11 C15 H152 110.993 1.50 +486 H151 C15 H152 108.868 2.99 +486 C12 C11 C15 103.857 1.50 +486 C12 C11 C9 112.991 1.50 +486 C12 C11 HC11 106.424 1.59 +486 C15 C11 C9 119.824 1.50 +486 C15 C11 HC11 106.275 1.50 +486 C9 C11 HC11 106.089 1.50 +486 C10 C9 C11 109.496 2.25 +486 C10 C9 C8 112.362 1.50 +486 C10 C9 HC9 107.335 1.50 +486 C11 C9 C8 111.702 1.50 +486 C11 C9 HC9 107.814 1.50 +486 C8 C9 HC9 107.292 1.50 +486 C7 C8 C9 111.591 2.62 +486 C7 C8 HC81 109.257 1.50 +486 C7 C8 HC82 109.257 1.50 +486 C9 C8 HC81 109.507 1.50 +486 C9 C8 HC82 109.507 1.50 +486 HC81 C8 HC82 107.996 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -321,40 +395,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -486 const_sp2_sp2_3 C14 C18 C22 C23 180.000 5.0 2 -486 const_23 C14 C18 C26 C25 180.000 10.0 2 -486 const_sp2_sp2_5 C18 C22 C23 C24 0.000 5.0 2 -486 const_10 C22 C23 C24 N27 180.000 10.0 2 -486 sp2_sp2_17 C23 C24 N27 C29 180.000 5.0 2 -486 const_15 N27 C24 C25 C26 180.000 10.0 2 -486 sp2_sp3_40 C28 N27 C29 H291 180.000 10.0 6 -486 sp2_sp3_46 C29 N27 C28 H281 180.000 10.0 6 -486 const_17 C24 C25 C26 C18 0.000 10.0 2 -486 sp3_sp3_13 C19 C12 C13 C14 -60.000 10.0 3 -486 sp2_sp3_22 O30 C2 C1 C6 180.000 10.0 6 -486 sp2_sp2_15 O30 C2 C3 C4 180.000 5.0 2 -486 sp3_sp3_100 C13 C12 C19 H191 180.000 10.0 3 -486 sp3_sp3_62 C19 C12 C17 C31 -60.000 10.0 3 -486 sp3_sp3_21 C15 C11 C12 C19 180.000 10.0 3 -486 sp3_sp3_110 C31 C17 O3 HO3 60.000 10.0 3 -486 sp3_sp3_65 C15 C16 C17 C31 60.000 10.0 3 -486 other_tor_1 C32 C30 C31 C17 180.000 10.0 1 -486 sp3_sp3_112 C31 C30 C32 H321 180.000 10.0 3 -486 sp3_sp3_73 C11 C15 C16 C17 60.000 10.0 3 -486 sp3_sp3_82 C12 C11 C15 C16 -60.000 10.0 3 -486 sp3_sp3_28 C12 C11 C9 C10 60.000 10.0 3 -486 sp3_sp3_91 C2 C1 C6 C5 -60.000 10.0 3 -486 sp3_sp3_46 C7 C8 C9 C10 60.000 10.0 3 -486 sp2_sp2_10 C2 C3 C4 C7 180.000 5.0 2 -486 sp2_sp3_10 C3 C4 C7 C8 180.000 10.0 6 -486 sp2_sp2_5 C3 C4 C5 C6 0.000 5.0 2 -486 sp3_sp3_37 C4 C7 C8 C9 -60.000 10.0 3 -486 sp2_sp3_25 C4 C5 C6 C1 0.000 10.0 6 -486 sp2_sp2_3 C14 C10 C5 C4 180.000 5.0 2 -486 sp2_sp3_14 C5 C10 C9 C11 120.000 10.0 6 -486 sp2_sp3_5 C5 C10 C14 C18 -60.000 10.0 6 -486 sp2_sp3_31 C22 C18 C14 C10 150.000 10.0 6 -486 sp3_sp3_1 C12 C13 C14 C10 -60.000 10.0 3 +486 const_0 C14 C18 C22 C23 180.000 0.0 1 +486 const_1 C14 C18 C26 C25 180.000 0.0 1 +486 const_2 C18 C22 C23 C24 0.000 0.0 1 +486 const_3 C22 C23 C24 N27 180.000 0.0 1 +486 sp2_sp2_1 C23 C24 N27 C29 180.000 5.0 2 +486 const_4 N27 C24 C25 C26 180.000 0.0 1 +486 sp2_sp3_1 C28 N27 C29 H291 180.000 20.0 6 +486 sp2_sp3_2 C29 N27 C28 H281 180.000 20.0 6 +486 const_5 C24 C25 C26 C18 0.000 0.0 1 +486 sp3_sp3_1 C19 C12 C13 C14 -60.000 10.0 3 +486 sp2_sp3_3 O30 C2 C1 C6 180.000 20.0 6 +486 sp2_sp2_2 O30 C2 C3 C4 180.000 5.0 1 +486 sp3_sp3_2 C13 C12 C19 H191 180.000 10.0 3 +486 sp3_sp3_3 C19 C12 C17 C31 -60.000 10.0 3 +486 sp3_sp3_4 C15 C11 C12 C19 180.000 10.0 3 +486 sp3_sp3_5 C31 C17 O3 HO3 60.000 10.0 3 +486 sp3_sp3_6 C15 C16 C17 C31 60.000 10.0 3 +486 sp3_sp3_7 C11 C15 C16 C17 60.000 10.0 3 +486 sp3_sp3_8 C12 C11 C15 C16 -60.000 10.0 3 +486 sp3_sp3_9 C12 C11 C9 C10 60.000 10.0 3 +486 sp3_sp3_10 C2 C1 C6 C5 -60.000 10.0 3 +486 sp3_sp3_11 C7 C8 C9 C10 60.000 10.0 3 +486 sp2_sp2_3 C2 C3 C4 C7 180.000 5.0 1 +486 sp2_sp3_4 C3 C4 C7 C8 180.000 20.0 6 +486 sp2_sp2_4 C3 C4 C5 C6 0.000 5.0 1 +486 sp3_sp3_12 C4 C7 C8 C9 -60.000 10.0 3 +486 sp2_sp3_5 C4 C5 C6 C1 0.000 20.0 6 +486 sp2_sp2_5 C14 C10 C5 C4 180.000 5.0 1 +486 sp2_sp3_6 C5 C10 C9 C11 120.000 20.0 6 +486 sp2_sp3_7 C5 C10 C14 C18 -60.000 20.0 6 +486 sp2_sp3_8 C22 C18 C14 C10 150.000 20.0 6 +486 sp3_sp3_13 C12 C13 C14 C10 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -363,71 +436,109 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -486 chir_1 C14 C10 C18 C13 negative -486 chir_2 C12 C17 C11 C13 positive -486 chir_3 C17 O3 C31 C12 positive -486 chir_4 C11 C12 C9 C15 positive -486 chir_5 C9 C10 C11 C8 positive +486 chir_1 C14 C10 C18 C13 negative +486 chir_2 C12 C17 C11 C13 positive +486 chir_3 C17 O3 C31 C12 positive +486 chir_4 C11 C12 C9 C15 positive +486 chir_5 C9 C10 C11 C8 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -486 plan-1 C14 0.020 -486 plan-1 C18 0.020 -486 plan-1 C22 0.020 -486 plan-1 C23 0.020 -486 plan-1 C24 0.020 -486 plan-1 C25 0.020 -486 plan-1 C26 0.020 -486 plan-1 HC22 0.020 -486 plan-1 HC23 0.020 -486 plan-1 HC25 0.020 -486 plan-1 HC26 0.020 -486 plan-1 N27 0.020 -486 plan-2 C1 0.020 -486 plan-2 C2 0.020 -486 plan-2 C3 0.020 -486 plan-2 O30 0.020 -486 plan-3 C2 0.020 -486 plan-3 C3 0.020 -486 plan-3 C4 0.020 -486 plan-3 HC3 0.020 -486 plan-4 C3 0.020 -486 plan-4 C4 0.020 -486 plan-4 C5 0.020 -486 plan-4 C7 0.020 -486 plan-5 C10 0.020 -486 plan-5 C4 0.020 -486 plan-5 C5 0.020 -486 plan-5 C6 0.020 -486 plan-6 C10 0.020 -486 plan-6 C14 0.020 -486 plan-6 C5 0.020 -486 plan-6 C9 0.020 -486 plan-7 C24 0.020 -486 plan-7 C28 0.020 -486 plan-7 C29 0.020 -486 plan-7 N27 0.020 +486 plan-1 C14 0.020 +486 plan-1 C18 0.020 +486 plan-1 C22 0.020 +486 plan-1 C23 0.020 +486 plan-1 C24 0.020 +486 plan-1 C25 0.020 +486 plan-1 C26 0.020 +486 plan-1 HC22 0.020 +486 plan-1 HC23 0.020 +486 plan-1 HC25 0.020 +486 plan-1 HC26 0.020 +486 plan-1 N27 0.020 +486 plan-2 C1 0.020 +486 plan-2 C2 0.020 +486 plan-2 C3 0.020 +486 plan-2 O30 0.020 +486 plan-3 C2 0.020 +486 plan-3 C3 0.020 +486 plan-3 C4 0.020 +486 plan-3 HC3 0.020 +486 plan-4 C3 0.020 +486 plan-4 C4 0.020 +486 plan-4 C5 0.020 +486 plan-4 C7 0.020 +486 plan-5 C10 0.020 +486 plan-5 C4 0.020 +486 plan-5 C5 0.020 +486 plan-5 C6 0.020 +486 plan-6 C10 0.020 +486 plan-6 C14 0.020 +486 plan-6 C5 0.020 +486 plan-6 C9 0.020 +486 plan-7 C24 0.020 +486 plan-7 C28 0.020 +486 plan-7 C29 0.020 +486 plan-7 N27 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +486 ring-1 C18 YES +486 ring-1 C22 YES +486 ring-1 C23 YES +486 ring-1 C24 YES +486 ring-1 C25 YES +486 ring-1 C26 YES +486 ring-2 C10 NO +486 ring-2 C14 NO +486 ring-2 C13 NO +486 ring-2 C12 NO +486 ring-2 C11 NO +486 ring-2 C9 NO +486 ring-3 C2 NO +486 ring-3 C1 NO +486 ring-3 C3 NO +486 ring-3 C4 NO +486 ring-3 C5 NO +486 ring-3 C6 NO +486 ring-4 C12 NO +486 ring-4 C17 NO +486 ring-4 C16 NO +486 ring-4 C15 NO +486 ring-4 C11 NO +486 ring-5 C4 NO +486 ring-5 C7 NO +486 ring-5 C5 NO +486 ring-5 C10 NO +486 ring-5 C9 NO +486 ring-5 C8 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -486 SMILES ACDLabs 10.04 O=C5C=C4C(=C3C(c1ccc(N(C)C)cc1)CC2(C(CCC2(C#CC)O)C3CC4)C)CC5 -486 SMILES_CANONICAL CACTVS 3.341 CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c5ccc(cc5)N(C)C -486 SMILES CACTVS 3.341 CC#C[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CCC4=C3[CH](C[C]12C)c5ccc(cc5)N(C)C -486 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)c5ccc(cc5)N(C)C)C)O -486 SMILES "OpenEye OEToolkits" 1.5.0 CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)c5ccc(cc5)N(C)C)C)O -486 InChI InChI 1.03 InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1 -486 InChIKey InChI 1.03 VKHAHZOOUSRJNA-GCNJZUOMSA-N +486 SMILES ACDLabs 10.04 "O=C5C=C4C(=C3C(c1ccc(N(C)C)cc1)CC2(C(CCC2(C#CC)O)C3CC4)C)CC5" +486 SMILES_CANONICAL CACTVS 3.341 "CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c5ccc(cc5)N(C)C" +486 SMILES CACTVS 3.341 "CC#C[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CCC4=C3[CH](C[C]12C)c5ccc(cc5)N(C)C" +486 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)c5ccc(cc5)N(C)C)C)O" +486 SMILES "OpenEye OEToolkits" 1.5.0 "CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)c5ccc(cc5)N(C)C)C)O" +486 InChI InChI 1.03 "InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1" +486 InChIKey InChI 1.03 VKHAHZOOUSRJNA-GCNJZUOMSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -486 acedrg 243 "dictionary generator" -486 acedrg_database 11 "data source" -486 rdkit 2017.03.2 "Chemoinformatics tool" -486 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +486 acedrg 326 "dictionary generator" +486 acedrg_database 12 "data source" +486 rdkit 2023.03.3 "Chemoinformatics tool" +486 servalcat 0.4.120 'optimization tool' diff --git a/4/48M.cif b/4/48M.cif index 699389f46..150770b8b 100644 --- a/4/48M.cif +++ b/4/48M.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,167 +7,241 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -48M 48M 4-[(4S,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-1-(3-oxidanylidenepiperazin-1-yl)carbonyl-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxy-benzenecarbonitrile NON-POLYMER 67 40 . -# +48M 48M "4-[(4S,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-1-(3-oxidanylidenepiperazin-1-yl)carbonyl-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxy-benzenecarbonitrile" NON-POLYMER 67 40 . + data_comp_48M -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -48M N N NRD5 0 0.198 13.168 -12.781 -48M CG1 C CR6 0 2.592 13.839 -10.625 -48M CG2 C CR6 0 1.188 11.328 -11.407 -48M CG3 C CR6 0 -0.670 15.206 -13.748 -48M CD1 C CR16 0 3.359 14.017 -11.772 -48M CD2 C CR16 0 3.252 13.652 -9.415 -48M CD3 C CR16 0 0.969 10.420 -10.378 -48M CD4 C CR16 0 2.102 10.994 -12.404 -48M CD5 C CR16 0 -2.067 15.224 -13.772 -48M CD6 C CR6 0 0.047 15.911 -14.716 -48M CE1 C CR16 0 4.745 14.008 -11.716 -48M CE2 C CR16 0 4.637 13.643 -9.348 -48M CE3 C CR16 0 1.651 9.209 -10.344 -48M CE4 C CR6 0 2.775 9.785 -12.354 -48M CE5 C CR16 0 -2.753 15.932 -14.744 -48M CE6 C CR16 0 -0.643 16.621 -15.706 -48M CZ1 C CR6 0 5.367 13.821 -10.502 -48M CZ2 C CR16 0 2.560 8.882 -11.333 -48M CZ3 C CR6 0 -2.038 16.630 -15.708 -48M CL2 CL CL 0 7.106 13.811 -10.425 -48M CL1 CL CL 0 3.915 9.399 -13.613 -48M CM1 C CSP 0 -2.734 17.374 -16.729 -48M CM2 C CH3 0 2.732 16.753 -16.429 -48M CM3 C CH3 0 3.423 17.043 -14.034 -48M NM1 N NSP 0 -3.255 17.962 -17.568 -48M C1 C CR6 0 -1.737 18.989 -9.876 -48M N1 N NR6 0 -2.860 18.374 -10.230 -48M O1 O O 0 -1.723 20.177 -9.495 -48M C2 C CH2 0 -2.983 16.997 -10.694 -48M N2 N NT 0 -0.536 16.894 -10.515 -48M C3 C CH2 0 -1.803 16.185 -10.212 -48M N3 N NR5 0 0.537 14.950 -11.494 -48M C4 C CH2 0 -0.436 18.238 -9.930 -48M C5 C C 0 0.566 16.291 -11.080 -48M O5 O O 0 1.618 16.909 -11.256 -48M C6 C CR5 0 0.017 14.437 -12.699 -48M O6 O O2 0 1.417 15.849 -14.650 -48M C7 C CH1 0 0.430 12.641 -11.424 -48M C8 C CH1 0 1.079 13.847 -10.689 -48M C9 C CH1 0 2.271 16.973 -15.008 -48M HD1 H H 0 2.934 14.142 -12.600 -48M HD2 H H 0 2.753 13.531 -8.627 -48M HD3 H H 0 0.355 10.627 -9.699 -48M HD4 H H 0 2.269 11.592 -13.107 -48M HD5 H H 0 -2.548 14.749 -13.115 -48M HE1 H H 0 5.252 14.129 -12.497 -48M HE2 H H 0 5.073 13.517 -8.525 -48M HE3 H H 0 1.492 8.604 -9.638 -48M HE5 H H 0 -3.694 15.937 -14.747 -48M HE6 H H 0 -0.167 17.098 -16.361 -48M HZ2 H H 0 3.022 8.063 -11.311 -48M HM21 H H 0 3.478 16.127 -16.438 -48M HM22 H H 0 3.017 17.601 -16.814 -48M HM23 H H 0 2.000 16.389 -16.959 -48M HM31 H H 0 3.620 16.152 -13.693 -48M HM32 H H 0 3.188 17.628 -13.293 -48M HM33 H H 0 4.212 17.396 -14.484 -48M HN1 H H 0 -3.576 18.830 -10.181 -48M H21 H H 0 -3.019 16.984 -11.685 -48M H22 H H 0 -3.825 16.605 -10.346 -48M H31 H H 0 -1.817 15.310 -10.643 -48M H32 H H 0 -1.875 16.048 -9.246 -48M H41 H H 0 -0.087 18.169 -9.014 -48M H42 H H 0 0.197 18.783 -10.447 -48M H7 H H 0 -0.450 12.482 -11.006 -48M H8 H H 0 0.718 13.903 -9.771 -48M H9 H H 0 1.751 17.823 -14.957 +48M N N N N20 0 -0.433 13.039 -12.169 +48M CG1 CG1 C CR6 0 2.643 13.694 -10.610 +48M CG2 CG2 C CR6 0 1.145 11.284 -11.356 +48M CG3 CG3 C CR6 0 -0.826 15.076 -13.403 +48M CD1 CD1 C CR16 0 3.284 14.069 -11.783 +48M CD2 CD2 C CR16 0 3.427 13.266 -9.547 +48M CD3 CD3 C CR16 0 1.423 10.354 -10.364 +48M CD4 CD4 C CR16 0 1.624 11.040 -12.636 +48M CD5 CD5 C CR16 0 -2.058 14.628 -13.874 +48M CD6 CD6 C CR6 0 -0.135 16.060 -14.118 +48M CE1 CE1 C CR16 0 4.661 14.009 -11.898 +48M CE2 CE2 C CR16 0 4.804 13.203 -9.649 +48M CE3 CE3 C CR16 0 2.166 9.217 -10.646 +48M CE4 CE4 C CR6 0 2.364 9.904 -12.898 +48M CE5 CE5 C CR16 0 -2.687 15.249 -14.932 +48M CE6 CE6 C CR16 0 -0.764 16.668 -15.197 +48M CZ1 CZ1 C CR6 0 5.404 13.577 -10.826 +48M CZ2 CZ2 C CR16 0 2.642 8.985 -11.917 +48M CZ3 CZ3 C CR6 0 -2.028 16.262 -15.602 +48M CL2 CL2 CL CL 0 7.138 13.502 -10.963 +48M CL1 CL1 CL CL 0 2.955 9.634 -14.513 +48M CM1 CM1 C CSP 0 -2.647 16.909 -16.729 +48M CM2 CM2 C CH3 0 3.048 16.347 -15.067 +48M CM3 CM3 C CH3 0 2.891 17.947 -13.111 +48M NM1 NM1 N NSP 0 -3.140 17.423 -17.623 +48M C1 C1 C CR6 0 -1.450 19.150 -11.526 +48M N1 N1 N NH1 0 -2.608 18.519 -11.766 +48M O1 O1 O O 0 -1.218 20.293 -11.966 +48M C2 C2 C CH2 0 -2.982 17.167 -11.331 +48M N2 N2 N NH0 0 -0.577 17.004 -10.606 +48M C3 C3 C CH2 0 -1.963 16.550 -10.370 +48M N3 N3 N NH0 0 0.460 14.883 -11.199 +48M C4 C4 C CH2 0 -0.407 18.460 -10.690 +48M C5 C5 C C 0 0.554 16.210 -10.688 +48M O5 O5 O O 0 1.674 16.564 -10.293 +48M C6 C6 C CR5 0 -0.244 14.306 -12.273 +48M O6 O6 O O 0 1.116 16.404 -13.660 +48M C7 C7 C CH1 0 0.326 12.519 -11.026 +48M C8 C8 C CH1 0 1.133 13.757 -10.473 +48M C9 C9 C CH1 0 2.160 17.247 -14.235 +48M HD1 HD1 H H 0 2.776 14.361 -12.517 +48M HD2 HD2 H H 0 3.015 13.009 -8.743 +48M HD3 HD3 H H 0 1.104 10.498 -9.486 +48M HD4 HD4 H H 0 1.455 11.650 -13.327 +48M HD5 HD5 H H 0 -2.519 13.959 -13.399 +48M HE1 HE1 H H 0 5.083 14.262 -12.698 +48M HE2 HE2 H H 0 5.323 12.909 -8.923 +48M HE3 HE3 H H 0 2.348 8.596 -9.961 +48M HE5 HE5 H H 0 -3.546 14.969 -15.204 +48M HE6 HE6 H H 0 -0.332 17.360 -15.666 +48M HZ2 HZ2 H H 0 3.147 8.214 -12.109 +48M HM21 HM21 H H 0 3.451 15.666 -14.502 +48M HM22 HM22 H H 0 3.750 16.875 -15.488 +48M HM23 HM23 H H 0 2.516 15.916 -15.757 +48M HM31 HM31 H H 0 2.267 18.507 -12.620 +48M HM32 HM32 H H 0 3.601 18.504 -13.476 +48M HM33 HM33 H H 0 3.275 17.289 -12.506 +48M HN1 HN1 H H 0 -3.189 18.973 -12.230 +48M H21 H21 H H 0 -3.082 16.583 -12.140 +48M H22 H22 H H 0 -3.882 17.215 -10.875 +48M H31 H31 H H 0 -2.004 15.584 -10.448 +48M H32 H32 H H 0 -2.216 16.778 -9.458 +48M H41 H41 H H 0 -0.438 18.842 -9.784 +48M H42 H42 H H 0 0.474 18.675 -11.072 +48M H7 H7 H H 0 -0.332 12.266 -10.328 +48M H8 H8 H H 0 0.941 13.849 -9.512 +48M H9 H9 H H 0 1.750 17.935 -14.825 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +48M N N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]){1|H<1>,6|C<3>} +48M CG1 C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,3|H<1>,4|C<3>} +48M CG2 C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|Cl<1>,1|N<3>,2|H<1>,3|C<3>} +48M CG3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(C[5]N[5]2){2|C<3>,2|C<4>,2|H<1>} +48M CD1 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|C<4>,1|N<3>,2|H<1>} +48M CD2 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|C<4>,1|N<3>,2|H<1>} +48M CD3 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<2>,3|H<1>} +48M CD4 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]Cl)(H){1|C<3>,1|C<4>,1|N<2>,3|H<1>} +48M CD5 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|N<2>,1|N<3>,1|O<2>} +48M CD6 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(OC){1|C<2>,1|C<3>,1|H<1>,1|N<2>,1|N<3>} +48M CE1 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +48M CE2 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +48M CE3 C[6a](C[6a]C[6a]H)2(H){1|Cl<1>,1|C<3>,1|C<4>} +48M CE4 C[6a](C[6a]C[6a]H)2(Cl){1|C<3>,1|C<4>,1|H<1>} +48M CE5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +48M CE6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +48M CZ1 C[6a](C[6a]C[6a]H)2(Cl){1|C<3>,2|H<1>} +48M CZ2 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +48M CZ3 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|H<1>,1|O<2>} +48M CL2 Cl(C[6a]C[6a]2) +48M CL1 Cl(C[6a]C[6a]2) +48M CM1 C(C[6a]C[6a]2)(N) +48M CM2 C(CCHO)(H)3 +48M CM3 C(CCHO)(H)3 +48M NM1 N(CC[6a]) +48M C1 C[6](C[6]N[6]HH)(N[6]C[6]H)(O){1|C<3>,1|C<4>,2|H<1>} +48M N1 N[6](C[6]C[6]HH)(C[6]C[6]O)(H){1|N<3>,4|H<1>} +48M O1 O(C[6]C[6]N[6]) +48M C2 C[6](C[6]N[6]HH)(N[6]C[6]H)(H)2{1|C<3>,1|C<4>,1|O<1>} +48M N2 N[6](C[6]C[6]HH)2(CN[5]O){1|N<3>,1|O<1>,2|H<1>} +48M C3 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,3|H<1>} +48M N3 N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(CN[6]O){1|H<1>,5|C<3>} +48M C4 C[6](C[6]N[6]O)(N[6]C[6]C)(H)2{1|C<4>,3|H<1>} +48M C5 C(N[5]C[5]2)(N[6]C[6]2)(O) +48M O5 O(CN[5]N[6]) +48M C6 C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]){1|O<2>,3|H<1>,4|C<3>} +48M O6 O(C[6a]C[6a]2)(CCCH) +48M C7 C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5])(H){2|H<1>,6|C<3>} +48M C8 C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H){2|H<1>,5|C<3>} +48M C9 C(OC[6a])(CH3)2(H) +48M HD1 H(C[6a]C[6a]2) +48M HD2 H(C[6a]C[6a]2) +48M HD3 H(C[6a]C[6a]2) +48M HD4 H(C[6a]C[6a]2) +48M HD5 H(C[6a]C[6a]2) +48M HE1 H(C[6a]C[6a]2) +48M HE2 H(C[6a]C[6a]2) +48M HE3 H(C[6a]C[6a]2) +48M HE5 H(C[6a]C[6a]2) +48M HE6 H(C[6a]C[6a]2) +48M HZ2 H(C[6a]C[6a]2) +48M HM21 H(CCHH) +48M HM22 H(CCHH) +48M HM23 H(CCHH) +48M HM31 H(CCHH) +48M HM32 H(CCHH) +48M HM33 H(CCHH) +48M HN1 H(N[6]C[6]2) +48M H21 H(C[6]C[6]N[6]H) +48M H22 H(C[6]C[6]N[6]H) +48M H31 H(C[6]C[6]N[6]H) +48M H32 H(C[6]C[6]N[6]H) +48M H41 H(C[6]C[6]N[6]H) +48M H42 H(C[6]C[6]N[6]H) +48M H7 H(C[5]C[6a]C[5]N[5]) +48M H8 H(C[5]C[6a]C[5]N[5]) +48M H9 H(CCCO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -48M N C6 DOUBLE n 1.282 0.0100 1.282 0.0100 -48M N C7 SINGLE n 1.472 0.0100 1.472 0.0100 -48M CG1 CD1 DOUBLE y 1.387 0.0100 1.387 0.0100 -48M CG1 CD2 SINGLE y 1.387 0.0100 1.387 0.0100 -48M CG1 C8 SINGLE n 1.512 0.0100 1.512 0.0100 -48M CG2 CD3 DOUBLE y 1.385 0.0100 1.385 0.0100 -48M CG2 CD4 SINGLE y 1.387 0.0100 1.387 0.0100 -48M CG2 C7 SINGLE n 1.511 0.0100 1.511 0.0100 -48M CG3 CD5 DOUBLE y 1.392 0.0100 1.392 0.0100 -48M CG3 CD6 SINGLE y 1.388 0.0100 1.388 0.0100 -48M CG3 C6 SINGLE n 1.469 0.0100 1.469 0.0100 -48M CD1 CE1 SINGLE y 1.383 0.0100 1.383 0.0100 -48M CD2 CE2 DOUBLE y 1.383 0.0100 1.383 0.0100 -48M CD3 CE3 SINGLE y 1.386 0.0100 1.386 0.0100 -48M CD4 CE4 DOUBLE y 1.381 0.0100 1.381 0.0100 -48M CD5 CE5 SINGLE y 1.381 0.0100 1.381 0.0100 -48M CD6 CE6 DOUBLE y 1.391 0.0118 1.391 0.0118 -48M CD6 O6 SINGLE n 1.367 0.0107 1.367 0.0107 -48M CE1 CZ1 DOUBLE y 1.373 0.0107 1.373 0.0107 -48M CE2 CZ1 SINGLE y 1.373 0.0107 1.373 0.0107 -48M CE3 CZ2 DOUBLE y 1.378 0.0126 1.378 0.0126 -48M CE4 CZ2 SINGLE y 1.375 0.0126 1.375 0.0126 -48M CE5 CZ3 DOUBLE y 1.387 0.0100 1.387 0.0100 -48M CE6 CZ3 SINGLE y 1.393 0.0100 1.393 0.0100 -48M CZ3 CM1 SINGLE n 1.442 0.0100 1.442 0.0100 -48M CM1 NM1 TRIPLE n 1.149 0.0200 1.149 0.0200 -48M CM2 C9 SINGLE n 1.508 0.0128 1.508 0.0128 -48M CM3 C9 SINGLE n 1.508 0.0128 1.508 0.0128 -48M C1 N1 SINGLE n 1.326 0.0114 1.326 0.0114 -48M C1 O1 DOUBLE n 1.247 0.0100 1.247 0.0100 -48M C1 C4 SINGLE n 1.501 0.0100 1.501 0.0100 -48M N1 C2 SINGLE n 1.457 0.0100 1.457 0.0100 -48M C2 C3 SINGLE n 1.507 0.0200 1.507 0.0200 -48M N2 C3 SINGLE n 1.477 0.0100 1.477 0.0100 -48M N2 C4 SINGLE n 1.461 0.0100 1.461 0.0100 -48M N2 C5 SINGLE n 1.358 0.0148 1.358 0.0148 -48M N3 C5 SINGLE n 1.396 0.0200 1.396 0.0200 -48M N3 C6 SINGLE n 1.408 0.0157 1.408 0.0157 -48M N3 C8 SINGLE n 1.472 0.0178 1.472 0.0178 -48M C5 O5 DOUBLE n 1.231 0.0162 1.231 0.0162 -48M O6 C9 SINGLE n 1.450 0.0130 1.450 0.0130 -48M C7 C8 SINGLE n 1.551 0.0122 1.551 0.0122 -48M CZ1 CL2 SINGLE n 1.741 0.0100 1.741 0.0100 -48M CE4 CL1 SINGLE n 1.742 0.0100 1.742 0.0100 -48M CD1 HD1 SINGLE n 1.082 0.0130 0.940 0.0185 -48M CD2 HD2 SINGLE n 1.082 0.0130 0.940 0.0185 -48M CD3 HD3 SINGLE n 1.082 0.0130 0.939 0.0105 -48M CD4 HD4 SINGLE n 1.082 0.0130 0.938 0.0100 -48M CD5 HD5 SINGLE n 1.082 0.0130 0.942 0.0161 -48M CE1 HE1 SINGLE n 1.082 0.0130 0.939 0.0176 -48M CE2 HE2 SINGLE n 1.082 0.0130 0.939 0.0176 -48M CE3 HE3 SINGLE n 1.082 0.0130 0.943 0.0200 -48M CE5 HE5 SINGLE n 1.082 0.0130 0.941 0.0168 -48M CE6 HE6 SINGLE n 1.082 0.0130 0.940 0.0117 -48M CZ2 HZ2 SINGLE n 1.082 0.0130 0.941 0.0166 -48M CM2 HM21 SINGLE n 1.089 0.0100 0.974 0.0145 -48M CM2 HM22 SINGLE n 1.089 0.0100 0.974 0.0145 -48M CM2 HM23 SINGLE n 1.089 0.0100 0.974 0.0145 -48M CM3 HM31 SINGLE n 1.089 0.0100 0.974 0.0145 -48M CM3 HM32 SINGLE n 1.089 0.0100 0.974 0.0145 -48M CM3 HM33 SINGLE n 1.089 0.0100 0.974 0.0145 -48M N1 HN1 SINGLE n 1.016 0.0100 0.849 0.0200 -48M C2 H21 SINGLE n 1.089 0.0100 0.992 0.0200 -48M C2 H22 SINGLE n 1.089 0.0100 0.992 0.0200 -48M C3 H31 SINGLE n 1.089 0.0100 0.978 0.0161 -48M C3 H32 SINGLE n 1.089 0.0100 0.978 0.0161 -48M C4 H41 SINGLE n 1.089 0.0100 0.982 0.0120 -48M C4 H42 SINGLE n 1.089 0.0100 0.982 0.0120 -48M C7 H7 SINGLE n 1.089 0.0100 0.987 0.0100 -48M C8 H8 SINGLE n 1.089 0.0100 0.988 0.0200 -48M C9 H9 SINGLE n 1.089 0.0100 0.998 0.0200 +48M N C6 DOUBLE n 1.281 0.0100 1.281 0.0100 +48M N C7 SINGLE n 1.461 0.0181 1.461 0.0181 +48M CG1 CD1 DOUBLE y 1.386 0.0109 1.386 0.0109 +48M CG1 CD2 SINGLE y 1.386 0.0109 1.386 0.0109 +48M CG1 C8 SINGLE n 1.509 0.0100 1.509 0.0100 +48M CG2 CD3 DOUBLE y 1.386 0.0109 1.386 0.0109 +48M CG2 CD4 SINGLE y 1.384 0.0102 1.384 0.0102 +48M CG2 C7 SINGLE n 1.509 0.0100 1.509 0.0100 +48M CG3 CD5 DOUBLE y 1.387 0.0100 1.387 0.0100 +48M CG3 CD6 SINGLE y 1.388 0.0100 1.388 0.0100 +48M CG3 C6 SINGLE n 1.467 0.0148 1.467 0.0148 +48M CD1 CE1 SINGLE y 1.383 0.0100 1.383 0.0100 +48M CD2 CE2 DOUBLE y 1.383 0.0100 1.383 0.0100 +48M CD3 CE3 SINGLE y 1.387 0.0101 1.387 0.0101 +48M CD4 CE4 DOUBLE y 1.381 0.0100 1.381 0.0100 +48M CD5 CE5 SINGLE y 1.385 0.0139 1.385 0.0139 +48M CD6 CE6 DOUBLE y 1.381 0.0100 1.381 0.0100 +48M CD6 O6 SINGLE n 1.367 0.0100 1.367 0.0100 +48M CE1 CZ1 DOUBLE y 1.374 0.0120 1.374 0.0120 +48M CE2 CZ1 SINGLE y 1.374 0.0120 1.374 0.0120 +48M CE3 CZ2 DOUBLE y 1.377 0.0117 1.377 0.0117 +48M CE4 CZ2 SINGLE y 1.374 0.0113 1.374 0.0113 +48M CE5 CZ3 DOUBLE y 1.389 0.0109 1.389 0.0109 +48M CE6 CZ3 SINGLE y 1.391 0.0115 1.391 0.0115 +48M CZ3 CM1 SINGLE n 1.440 0.0100 1.440 0.0100 +48M CM1 NM1 TRIPLE n 1.143 0.0104 1.143 0.0104 +48M CM2 C9 SINGLE n 1.508 0.0127 1.508 0.0127 +48M CM3 C9 SINGLE n 1.508 0.0127 1.508 0.0127 +48M C1 N1 SINGLE n 1.338 0.0100 1.338 0.0100 +48M C1 O1 DOUBLE n 1.246 0.0100 1.246 0.0100 +48M C1 C4 SINGLE n 1.504 0.0100 1.504 0.0100 +48M N1 C2 SINGLE n 1.460 0.0148 1.460 0.0148 +48M C2 C3 SINGLE n 1.502 0.0200 1.502 0.0200 +48M N2 C3 SINGLE n 1.465 0.0100 1.465 0.0100 +48M N2 C4 SINGLE n 1.458 0.0102 1.458 0.0102 +48M N2 C5 SINGLE n 1.341 0.0175 1.341 0.0175 +48M N3 C5 SINGLE n 1.388 0.0171 1.388 0.0171 +48M N3 C6 SINGLE n 1.398 0.0108 1.398 0.0108 +48M N3 C8 SINGLE n 1.486 0.0159 1.486 0.0159 +48M C5 O5 DOUBLE n 1.230 0.0152 1.230 0.0152 +48M O6 C9 SINGLE n 1.450 0.0119 1.450 0.0119 +48M C7 C8 SINGLE n 1.568 0.0168 1.568 0.0168 +48M CZ1 CL2 SINGLE n 1.741 0.0126 1.741 0.0126 +48M CE4 CL1 SINGLE n 1.741 0.0111 1.741 0.0111 +48M CD1 HD1 SINGLE n 1.085 0.0150 0.939 0.0118 +48M CD2 HD2 SINGLE n 1.085 0.0150 0.939 0.0118 +48M CD3 HD3 SINGLE n 1.085 0.0150 0.945 0.0175 +48M CD4 HD4 SINGLE n 1.085 0.0150 0.938 0.0103 +48M CD5 HD5 SINGLE n 1.085 0.0150 0.942 0.0155 +48M CE1 HE1 SINGLE n 1.085 0.0150 0.939 0.0151 +48M CE2 HE2 SINGLE n 1.085 0.0150 0.939 0.0151 +48M CE3 HE3 SINGLE n 1.085 0.0150 0.942 0.0200 +48M CE5 HE5 SINGLE n 1.085 0.0150 0.943 0.0163 +48M CE6 HE6 SINGLE n 1.085 0.0150 0.943 0.0138 +48M CZ2 HZ2 SINGLE n 1.085 0.0150 0.941 0.0164 +48M CM2 HM21 SINGLE n 1.092 0.0100 0.972 0.0148 +48M CM2 HM22 SINGLE n 1.092 0.0100 0.972 0.0148 +48M CM2 HM23 SINGLE n 1.092 0.0100 0.972 0.0148 +48M CM3 HM31 SINGLE n 1.092 0.0100 0.972 0.0148 +48M CM3 HM32 SINGLE n 1.092 0.0100 0.972 0.0148 +48M CM3 HM33 SINGLE n 1.092 0.0100 0.972 0.0148 +48M N1 HN1 SINGLE n 1.013 0.0120 0.870 0.0200 +48M C2 H21 SINGLE n 1.092 0.0100 1.010 0.0200 +48M C2 H22 SINGLE n 1.092 0.0100 1.010 0.0200 +48M C3 H31 SINGLE n 1.092 0.0100 0.973 0.0175 +48M C3 H32 SINGLE n 1.092 0.0100 0.973 0.0175 +48M C4 H41 SINGLE n 1.092 0.0100 0.984 0.0108 +48M C4 H42 SINGLE n 1.092 0.0100 0.984 0.0108 +48M C7 H7 SINGLE n 1.092 0.0100 0.992 0.0100 +48M C8 H8 SINGLE n 1.092 0.0100 0.983 0.0200 +48M C9 H9 SINGLE n 1.092 0.0100 0.997 0.0193 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -176,129 +249,130 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -48M C6 N C7 108.378 1.50 -48M CD1 CG1 CD2 118.550 1.50 -48M CD1 CG1 C8 120.725 1.50 -48M CD2 CG1 C8 120.725 1.50 -48M CD3 CG2 CD4 118.751 1.50 -48M CD3 CG2 C7 120.568 1.50 -48M CD4 CG2 C7 120.680 1.50 -48M CD5 CG3 CD6 119.171 1.50 -48M CD5 CG3 C6 120.398 1.93 -48M CD6 CG3 C6 120.431 1.54 -48M CG1 CD1 CE1 121.082 1.50 -48M CG1 CD1 HD1 119.578 1.50 -48M CE1 CD1 HD1 119.340 1.50 -48M CG1 CD2 CE2 121.082 1.50 -48M CG1 CD2 HD2 119.578 1.50 -48M CE2 CD2 HD2 119.340 1.50 -48M CG2 CD3 CE3 120.436 1.50 -48M CG2 CD3 HD3 119.738 1.50 -48M CE3 CD3 HD3 119.825 1.50 -48M CG2 CD4 CE4 120.041 1.50 -48M CG2 CD4 HD4 119.709 1.50 -48M CE4 CD4 HD4 120.250 1.50 -48M CG3 CD5 CE5 120.307 1.50 -48M CG3 CD5 HD5 119.703 1.50 -48M CE5 CD5 HD5 119.990 1.50 -48M CG3 CD6 CE6 120.165 1.50 -48M CG3 CD6 O6 117.071 1.50 -48M CE6 CD6 O6 122.764 3.00 -48M CD1 CE1 CZ1 119.049 1.50 -48M CD1 CE1 HE1 120.468 1.50 -48M CZ1 CE1 HE1 120.483 1.50 -48M CD2 CE2 CZ1 119.049 1.50 -48M CD2 CE2 HE2 120.468 1.50 -48M CZ1 CE2 HE2 120.483 1.50 -48M CD3 CE3 CZ2 120.601 1.50 -48M CD3 CE3 HE3 119.737 1.50 -48M CZ2 CE3 HE3 119.662 1.50 -48M CD4 CE4 CZ2 121.631 1.50 -48M CD4 CE4 CL1 118.989 1.50 -48M CZ2 CE4 CL1 119.382 1.50 -48M CD5 CE5 CZ3 119.373 1.50 -48M CD5 CE5 HE5 119.994 1.50 -48M CZ3 CE5 HE5 120.632 1.50 -48M CD6 CE6 CZ3 119.920 1.50 -48M CD6 CE6 HE6 119.788 1.50 -48M CZ3 CE6 HE6 120.291 1.50 -48M CE1 CZ1 CE2 121.188 1.50 -48M CE1 CZ1 CL2 119.406 1.50 -48M CE2 CZ1 CL2 119.406 1.50 -48M CE3 CZ2 CE4 118.538 1.50 -48M CE3 CZ2 HZ2 120.741 1.50 -48M CE4 CZ2 HZ2 120.721 1.50 -48M CE5 CZ3 CE6 121.063 1.50 -48M CE5 CZ3 CM1 119.932 1.50 -48M CE6 CZ3 CM1 119.005 1.50 -48M CZ3 CM1 NM1 177.968 1.50 -48M C9 CM2 HM21 109.624 1.50 -48M C9 CM2 HM22 109.624 1.50 -48M C9 CM2 HM23 109.624 1.50 -48M HM21 CM2 HM22 109.425 1.50 -48M HM21 CM2 HM23 109.425 1.50 -48M HM22 CM2 HM23 109.425 1.50 -48M C9 CM3 HM31 109.624 1.50 -48M C9 CM3 HM32 109.624 1.50 -48M C9 CM3 HM33 109.624 1.50 -48M HM31 CM3 HM32 109.425 1.50 -48M HM31 CM3 HM33 109.425 1.50 -48M HM32 CM3 HM33 109.425 1.50 -48M N1 C1 O1 122.145 1.50 -48M N1 C1 C4 119.073 1.50 -48M O1 C1 C4 118.782 1.50 -48M C1 N1 C2 126.480 1.50 -48M C1 N1 HN1 116.291 1.89 -48M C2 N1 HN1 117.229 2.67 -48M N1 C2 C3 109.526 1.50 -48M N1 C2 H21 109.237 1.50 -48M N1 C2 H22 109.237 1.50 -48M C3 C2 H21 109.542 1.50 -48M C3 C2 H22 109.542 1.50 -48M H21 C2 H22 108.060 1.50 -48M C3 N2 C4 116.132 2.27 -48M C3 N2 C5 121.998 3.00 -48M C4 N2 C5 120.502 3.00 -48M C2 C3 N2 109.884 1.50 -48M C2 C3 H31 109.627 1.50 -48M C2 C3 H32 109.627 1.50 -48M N2 C3 H31 109.562 1.50 -48M N2 C3 H32 109.562 1.50 -48M H31 C3 H32 108.187 1.50 -48M C5 N3 C6 125.985 2.46 -48M C5 N3 C8 122.339 3.00 -48M C6 N3 C8 111.676 2.00 -48M C1 C4 N2 111.353 2.22 -48M C1 C4 H41 108.254 1.50 -48M C1 C4 H42 108.254 1.50 -48M N2 C4 H41 109.591 1.50 -48M N2 C4 H42 109.591 1.50 -48M H41 C4 H42 107.805 1.72 -48M N2 C5 N3 119.407 3.00 -48M N2 C5 O5 121.557 1.53 -48M N3 C5 O5 119.035 1.50 -48M N C6 CG3 122.623 1.50 -48M N C6 N3 112.047 1.83 -48M CG3 C6 N3 125.329 2.20 -48M CD6 O6 C9 118.386 2.28 -48M N C7 CG2 112.452 1.50 -48M N C7 C8 105.224 2.48 -48M N C7 H7 108.848 1.50 -48M CG2 C7 C8 115.644 1.83 -48M CG2 C7 H7 108.712 1.50 -48M C8 C7 H7 108.340 1.50 -48M CG1 C8 N3 113.316 1.50 -48M CG1 C8 C7 114.176 1.50 -48M CG1 C8 H8 108.971 1.50 -48M N3 C8 C7 102.354 1.84 -48M N3 C8 H8 109.553 1.50 -48M C7 C8 H8 109.443 1.50 -48M CM2 C9 CM3 112.490 1.50 -48M CM2 C9 O6 107.975 2.95 -48M CM2 C9 H9 109.438 1.50 -48M CM3 C9 O6 107.975 2.95 -48M CM3 C9 H9 109.438 1.50 -48M O6 C9 H9 109.471 1.50 +48M C6 N C7 106.487 1.50 +48M CD1 CG1 CD2 118.533 1.50 +48M CD1 CG1 C8 120.734 1.50 +48M CD2 CG1 C8 120.734 1.50 +48M CD3 CG2 CD4 118.952 1.50 +48M CD3 CG2 C7 120.420 1.50 +48M CD4 CG2 C7 120.628 1.80 +48M CD5 CG3 CD6 118.752 2.07 +48M CD5 CG3 C6 120.370 3.00 +48M CD6 CG3 C6 120.870 2.31 +48M CG1 CD1 CE1 121.093 1.50 +48M CG1 CD1 HD1 119.557 1.50 +48M CE1 CD1 HD1 119.350 1.50 +48M CG1 CD2 CE2 121.093 1.50 +48M CG1 CD2 HD2 119.557 1.50 +48M CE2 CD2 HD2 119.350 1.50 +48M CG2 CD3 CE3 120.456 1.50 +48M CG2 CD3 HD3 119.722 1.50 +48M CE3 CD3 HD3 119.822 1.50 +48M CG2 CD4 CE4 120.130 1.50 +48M CG2 CD4 HD4 119.980 1.50 +48M CE4 CD4 HD4 119.890 1.50 +48M CG3 CD5 CE5 120.611 1.50 +48M CG3 CD5 HD5 119.513 1.50 +48M CE5 CD5 HD5 119.876 1.50 +48M CG3 CD6 CE6 119.289 2.42 +48M CG3 CD6 O6 117.663 1.50 +48M CE6 CD6 O6 123.048 3.00 +48M CD1 CE1 CZ1 119.036 1.50 +48M CD1 CE1 HE1 120.489 1.50 +48M CZ1 CE1 HE1 120.475 1.50 +48M CD2 CE2 CZ1 119.036 1.50 +48M CD2 CE2 HE2 120.489 1.50 +48M CZ1 CE2 HE2 120.475 1.50 +48M CD3 CE3 CZ2 120.534 1.50 +48M CD3 CE3 HE3 119.780 1.50 +48M CZ2 CE3 HE3 119.686 1.50 +48M CD4 CE4 CZ2 121.453 1.50 +48M CD4 CE4 CL1 119.123 1.50 +48M CZ2 CE4 CL1 119.425 1.50 +48M CD5 CE5 CZ3 119.895 1.50 +48M CD5 CE5 HE5 119.726 1.50 +48M CZ3 CE5 HE5 120.379 1.50 +48M CD6 CE6 CZ3 120.111 1.50 +48M CD6 CE6 HE6 119.702 1.50 +48M CZ3 CE6 HE6 120.187 1.50 +48M CE1 CZ1 CE2 121.209 1.50 +48M CE1 CZ1 CL2 119.395 1.50 +48M CE2 CZ1 CL2 119.395 1.50 +48M CE3 CZ2 CE4 118.476 1.50 +48M CE3 CZ2 HZ2 120.792 1.50 +48M CE4 CZ2 HZ2 120.732 1.50 +48M CE5 CZ3 CE6 121.349 1.50 +48M CE5 CZ3 CM1 119.809 1.50 +48M CE6 CZ3 CM1 118.842 1.50 +48M CZ3 CM1 NM1 180.000 3.00 +48M C9 CM2 HM21 109.598 1.50 +48M C9 CM2 HM22 109.598 1.50 +48M C9 CM2 HM23 109.598 1.50 +48M HM21 CM2 HM22 109.425 1.50 +48M HM21 CM2 HM23 109.425 1.50 +48M HM22 CM2 HM23 109.425 1.50 +48M C9 CM3 HM31 109.598 1.50 +48M C9 CM3 HM32 109.598 1.50 +48M C9 CM3 HM33 109.598 1.50 +48M HM31 CM3 HM32 109.425 1.50 +48M HM31 CM3 HM33 109.425 1.50 +48M HM32 CM3 HM33 109.425 1.50 +48M N1 C1 O1 121.754 1.50 +48M N1 C1 C4 118.535 1.50 +48M O1 C1 C4 119.711 3.00 +48M C1 N1 C2 125.355 1.50 +48M C1 N1 HN1 115.476 3.00 +48M C2 N1 HN1 119.169 3.00 +48M N1 C2 C3 109.800 1.50 +48M N1 C2 H21 108.858 2.02 +48M N1 C2 H22 108.858 2.02 +48M C3 C2 H21 109.473 1.50 +48M C3 C2 H22 109.473 1.50 +48M H21 C2 H22 108.302 2.66 +48M C3 N2 C4 115.638 1.74 +48M C3 N2 C5 122.726 3.00 +48M C4 N2 C5 121.637 3.00 +48M C2 C3 N2 110.134 1.50 +48M C2 C3 H31 109.619 1.50 +48M C2 C3 H32 109.619 1.50 +48M N2 C3 H31 109.503 1.50 +48M N2 C3 H32 109.503 1.50 +48M H31 C3 H32 108.210 1.50 +48M C5 N3 C6 125.810 3.00 +48M C5 N3 C8 122.353 3.00 +48M C6 N3 C8 111.837 3.00 +48M C1 C4 N2 112.319 2.19 +48M C1 C4 H41 108.272 1.50 +48M C1 C4 H42 108.272 1.50 +48M N2 C4 H41 109.267 1.50 +48M N2 C4 H42 109.267 1.50 +48M H41 C4 H42 107.936 3.00 +48M N2 C5 N3 115.932 1.50 +48M N2 C5 O5 125.363 1.50 +48M N3 C5 O5 118.705 2.41 +48M N C6 CG3 122.654 1.50 +48M N C6 N3 114.819 1.50 +48M CG3 C6 N3 122.528 1.50 +48M CD6 O6 C9 118.105 3.00 +48M N C7 CG2 113.318 1.50 +48M N C7 C8 104.966 1.50 +48M N C7 H7 108.261 1.50 +48M CG2 C7 C8 113.745 1.75 +48M CG2 C7 H7 108.384 1.50 +48M C8 C7 H7 108.021 1.50 +48M CG1 C8 N3 113.157 1.97 +48M CG1 C8 C7 114.799 1.50 +48M CG1 C8 H8 108.424 3.00 +48M N3 C8 C7 102.532 3.00 +48M N3 C8 H8 109.451 1.50 +48M C7 C8 H8 109.293 1.50 +48M CM2 C9 CM3 112.527 1.50 +48M CM2 C9 O6 107.837 3.00 +48M CM2 C9 H9 109.532 1.50 +48M CM3 C9 O6 107.837 3.00 +48M CM3 C9 H9 109.532 1.50 +48M O6 C9 H9 109.510 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -309,45 +383,45 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -48M sp2_sp2_6 CG3 C6 N C7 180.000 5.0 2 -48M sp2_sp3_26 C6 N C7 CG2 120.000 10.0 6 -48M const_10 CD1 CE1 CZ1 CL2 180.000 10.0 2 -48M const_14 CD2 CE2 CZ1 CL2 180.000 10.0 2 -48M const_29 CD3 CE3 CZ2 CE4 0.000 10.0 2 -48M const_35 CL1 CE4 CZ2 CE3 180.000 10.0 2 -48M const_50 CD5 CE5 CZ3 CM1 180.000 10.0 2 -48M const_54 CD6 CE6 CZ3 CM1 180.000 10.0 2 -48M other_tor_1 NM1 CM1 CZ3 CE5 90.000 10.0 1 -48M sp2_sp3_28 CD1 CG1 C8 N3 150.000 10.0 6 -48M const_sp2_sp2_1 CE1 CD1 CG1 CD2 0.000 5.0 2 -48M const_61 CE2 CD2 CG1 CD1 0.000 10.0 2 -48M sp3_sp3_22 CM3 C9 CM2 HM21 60.000 10.0 3 -48M sp3_sp3_28 CM2 C9 CM3 HM31 180.000 10.0 3 -48M sp2_sp2_3 O1 C1 N1 C2 180.000 5.0 2 -48M sp2_sp3_43 O1 C1 C4 N2 180.000 10.0 6 -48M sp2_sp3_1 C1 N1 C2 C3 0.000 10.0 6 -48M sp3_sp3_1 N1 C2 C3 N2 60.000 10.0 3 -48M sp2_sp3_10 C5 N2 C3 C2 180.000 10.0 6 -48M sp2_sp3_16 C5 N2 C4 C1 180.000 10.0 6 -48M sp2_sp2_19 O5 C5 N2 C3 0.000 5.0 2 -48M sp2_sp3_34 CD3 CG2 C7 N 150.000 10.0 6 -48M const_21 CE3 CD3 CG2 CD4 0.000 10.0 2 -48M const_65 CE4 CD4 CG2 CD3 0.000 10.0 2 -48M sp2_sp2_24 O5 C5 N3 C6 180.000 5.0 2 -48M sp2_sp2_8 N C6 N3 C5 180.000 5.0 2 -48M sp2_sp3_23 C5 N3 C8 CG1 -60.000 10.0 6 -48M sp3_sp3_37 CM2 C9 O6 CD6 180.000 10.0 3 -48M sp3_sp3_11 N C7 C8 CG1 60.000 10.0 3 -48M sp2_sp2_13 N C6 CG3 CD5 0.000 5.0 2 -48M const_41 CE5 CD5 CG3 CD6 0.000 10.0 2 -48M const_71 O6 CD6 CG3 CD5 180.000 10.0 2 -48M const_sp2_sp2_5 CG1 CD1 CE1 CZ1 0.000 5.0 2 -48M const_17 CG1 CD2 CE2 CZ1 0.000 10.0 2 -48M const_25 CG2 CD3 CE3 CZ2 0.000 10.0 2 -48M const_38 CG2 CD4 CE4 CL1 180.000 10.0 2 -48M const_45 CG3 CD5 CE5 CZ3 0.000 10.0 2 -48M const_59 O6 CD6 CE6 CZ3 180.000 10.0 2 -48M sp2_sp2_15 CG3 CD6 O6 C9 180.000 5.0 2 +48M sp2_sp2_1 CG3 C6 N C7 180.000 5.0 1 +48M sp2_sp3_1 C6 N C7 CG2 120.000 20.0 6 +48M const_0 CD1 CE1 CZ1 CL2 180.000 0.0 1 +48M const_1 CD2 CE2 CZ1 CL2 180.000 0.0 1 +48M const_2 CD3 CE3 CZ2 CE4 0.000 0.0 1 +48M const_3 CL1 CE4 CZ2 CE3 180.000 0.0 1 +48M const_4 CD5 CE5 CZ3 CM1 180.000 0.0 1 +48M const_5 CD6 CE6 CZ3 CM1 180.000 0.0 1 +48M sp2_sp3_2 CD1 CG1 C8 N3 150.000 20.0 6 +48M const_6 CE1 CD1 CG1 CD2 0.000 0.0 1 +48M const_7 CE2 CD2 CG1 CD1 0.000 0.0 1 +48M sp3_sp3_1 CM3 C9 CM2 HM21 60.000 10.0 3 +48M sp3_sp3_2 CM2 C9 CM3 HM31 180.000 10.0 3 +48M sp2_sp2_2 O1 C1 N1 C2 180.000 5.0 1 +48M sp2_sp3_3 O1 C1 C4 N2 180.000 20.0 6 +48M sp2_sp3_4 C1 N1 C2 C3 0.000 20.0 6 +48M sp3_sp3_3 N1 C2 C3 N2 60.000 10.0 3 +48M sp2_sp3_5 C5 N2 C3 C2 180.000 20.0 6 +48M sp2_sp3_6 C5 N2 C4 C1 180.000 20.0 6 +48M sp2_sp2_3 O5 C5 N2 C3 0.000 5.0 2 +48M sp2_sp3_7 CD3 CG2 C7 N 150.000 20.0 6 +48M const_8 CE3 CD3 CG2 CD4 0.000 0.0 1 +48M const_9 CE4 CD4 CG2 CD3 0.000 0.0 1 +48M sp2_sp2_4 O5 C5 N3 C6 180.000 5.0 2 +48M sp2_sp2_5 N C6 N3 C5 180.000 5.0 1 +48M sp2_sp3_8 C5 N3 C8 CG1 -60.000 20.0 6 +48M sp2_sp3_9 CM2 C9 O6 CD6 180.000 20.0 3 +48M sp3_sp3_4 N C7 C8 CG1 60.000 10.0 3 +48M sp2_sp2_6 N C6 CG3 CD5 0.000 5.0 2 +48M const_10 CE5 CD5 CG3 CD6 0.000 0.0 1 +48M const_11 O6 CD6 CG3 CD5 180.000 0.0 1 +48M const_12 CG1 CD1 CE1 CZ1 0.000 0.0 1 +48M const_13 CG1 CD2 CE2 CZ1 0.000 0.0 1 +48M const_14 CG2 CD3 CE3 CZ2 0.000 0.0 1 +48M const_15 CG2 CD4 CE4 CL1 180.000 0.0 1 +48M const_16 CG3 CD5 CE5 CZ3 0.000 0.0 1 +48M const_17 O6 CD6 CE6 CZ3 180.000 0.0 1 +48M sp2_sp2_7 CG3 CD6 O6 C9 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -356,88 +430,130 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -48M chir_1 C7 N C8 CG2 positive -48M chir_2 C8 N3 C7 CG1 negative -48M chir_3 C9 O6 CM2 CM3 both +48M chir_1 C7 N C8 CG2 positive +48M chir_2 C8 N3 C7 CG1 negative +48M chir_3 C9 O6 CM2 CM3 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -48M plan-1 C8 0.020 -48M plan-1 CD1 0.020 -48M plan-1 CD2 0.020 -48M plan-1 CE1 0.020 -48M plan-1 CE2 0.020 -48M plan-1 CG1 0.020 -48M plan-1 CL2 0.020 -48M plan-1 CZ1 0.020 -48M plan-1 HD1 0.020 -48M plan-1 HD2 0.020 -48M plan-1 HE1 0.020 -48M plan-1 HE2 0.020 -48M plan-2 C7 0.020 -48M plan-2 CD3 0.020 -48M plan-2 CD4 0.020 -48M plan-2 CE3 0.020 -48M plan-2 CE4 0.020 -48M plan-2 CG2 0.020 -48M plan-2 CL1 0.020 -48M plan-2 CZ2 0.020 -48M plan-2 HD3 0.020 -48M plan-2 HD4 0.020 -48M plan-2 HE3 0.020 -48M plan-2 HZ2 0.020 -48M plan-3 C6 0.020 -48M plan-3 CD5 0.020 -48M plan-3 CD6 0.020 -48M plan-3 CE5 0.020 -48M plan-3 CE6 0.020 -48M plan-3 CG3 0.020 -48M plan-3 CM1 0.020 -48M plan-3 CZ3 0.020 -48M plan-3 HD5 0.020 -48M plan-3 HE5 0.020 -48M plan-3 HE6 0.020 -48M plan-3 O6 0.020 -48M plan-4 C1 0.020 -48M plan-4 C4 0.020 -48M plan-4 N1 0.020 -48M plan-4 O1 0.020 -48M plan-5 C1 0.020 -48M plan-5 C2 0.020 -48M plan-5 HN1 0.020 -48M plan-5 N1 0.020 -48M plan-6 C5 0.020 -48M plan-6 C6 0.020 -48M plan-6 C8 0.020 -48M plan-6 N3 0.020 -48M plan-7 C5 0.020 -48M plan-7 N2 0.020 -48M plan-7 N3 0.020 -48M plan-7 O5 0.020 -48M plan-8 C6 0.020 -48M plan-8 CG3 0.020 -48M plan-8 N 0.020 -48M plan-8 N3 0.020 +48M plan-1 C8 0.020 +48M plan-1 CD1 0.020 +48M plan-1 CD2 0.020 +48M plan-1 CE1 0.020 +48M plan-1 CE2 0.020 +48M plan-1 CG1 0.020 +48M plan-1 CL2 0.020 +48M plan-1 CZ1 0.020 +48M plan-1 HD1 0.020 +48M plan-1 HD2 0.020 +48M plan-1 HE1 0.020 +48M plan-1 HE2 0.020 +48M plan-2 C7 0.020 +48M plan-2 CD3 0.020 +48M plan-2 CD4 0.020 +48M plan-2 CE3 0.020 +48M plan-2 CE4 0.020 +48M plan-2 CG2 0.020 +48M plan-2 CL1 0.020 +48M plan-2 CZ2 0.020 +48M plan-2 HD3 0.020 +48M plan-2 HD4 0.020 +48M plan-2 HE3 0.020 +48M plan-2 HZ2 0.020 +48M plan-3 C6 0.020 +48M plan-3 CD5 0.020 +48M plan-3 CD6 0.020 +48M plan-3 CE5 0.020 +48M plan-3 CE6 0.020 +48M plan-3 CG3 0.020 +48M plan-3 CM1 0.020 +48M plan-3 CZ3 0.020 +48M plan-3 HD5 0.020 +48M plan-3 HE5 0.020 +48M plan-3 HE6 0.020 +48M plan-3 O6 0.020 +48M plan-4 C1 0.020 +48M plan-4 C4 0.020 +48M plan-4 N1 0.020 +48M plan-4 O1 0.020 +48M plan-5 C1 0.020 +48M plan-5 C2 0.020 +48M plan-5 HN1 0.020 +48M plan-5 N1 0.020 +48M plan-6 C3 0.020 +48M plan-6 C4 0.020 +48M plan-6 C5 0.020 +48M plan-6 N2 0.020 +48M plan-7 C5 0.020 +48M plan-7 C6 0.020 +48M plan-7 C8 0.020 +48M plan-7 N3 0.020 +48M plan-8 C5 0.020 +48M plan-8 N2 0.020 +48M plan-8 N3 0.020 +48M plan-8 O5 0.020 +48M plan-9 C6 0.020 +48M plan-9 CG3 0.020 +48M plan-9 N 0.020 +48M plan-9 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +48M ring-1 N NO +48M ring-1 N3 NO +48M ring-1 C6 NO +48M ring-1 C7 NO +48M ring-1 C8 NO +48M ring-2 CG1 YES +48M ring-2 CD1 YES +48M ring-2 CD2 YES +48M ring-2 CE1 YES +48M ring-2 CE2 YES +48M ring-2 CZ1 YES +48M ring-3 CG2 YES +48M ring-3 CD3 YES +48M ring-3 CD4 YES +48M ring-3 CE3 YES +48M ring-3 CE4 YES +48M ring-3 CZ2 YES +48M ring-4 CG3 YES +48M ring-4 CD5 YES +48M ring-4 CD6 YES +48M ring-4 CE5 YES +48M ring-4 CE6 YES +48M ring-4 CZ3 YES +48M ring-5 C1 NO +48M ring-5 N1 NO +48M ring-5 C2 NO +48M ring-5 N2 NO +48M ring-5 C3 NO +48M ring-5 C4 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -48M InChI InChI 1.03 InChI=1S/C30H27Cl2N5O3/c1-18(2)40-25-14-19(16-33)6-11-24(25)29-35-27(21-4-3-5-23(32)15-21)28(20-7-9-22(31)10-8-20)37(29)30(39)36-13-12-34-26(38)17-36/h3-11,14-15,18,27-28H,12-13,17H2,1-2H3,(H,34,38)/t27-,28+/m0/s1 -48M InChIKey InChI 1.03 VRTRTFOMZBUCBE-WUFINQPMSA-N -48M SMILES_CANONICAL CACTVS 3.385 CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5cccc(Cl)c5)C#N -48M SMILES CACTVS 3.385 CC(C)Oc1cc(ccc1C2=N[CH]([CH](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5cccc(Cl)c5)C#N -48M SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5cccc(c5)Cl)C#N -48M SMILES "OpenEye OEToolkits" 1.7.6 CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5cccc(c5)Cl)C#N +48M InChI InChI 1.03 "InChI=1S/C30H27Cl2N5O3/c1-18(2)40-25-14-19(16-33)6-11-24(25)29-35-27(21-4-3-5-23(32)15-21)28(20-7-9-22(31)10-8-20)37(29)30(39)36-13-12-34-26(38)17-36/h3-11,14-15,18,27-28H,12-13,17H2,1-2H3,(H,34,38)/t27-,28+/m0/s1" +48M InChIKey InChI 1.03 VRTRTFOMZBUCBE-WUFINQPMSA-N +48M SMILES_CANONICAL CACTVS 3.385 "CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5cccc(Cl)c5)C#N" +48M SMILES CACTVS 3.385 "CC(C)Oc1cc(ccc1C2=N[CH]([CH](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5cccc(Cl)c5)C#N" +48M SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5cccc(c5)Cl)C#N" +48M SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5cccc(c5)Cl)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -48M acedrg 243 "dictionary generator" -48M acedrg_database 11 "data source" -48M rdkit 2017.03.2 "Chemoinformatics tool" -48M refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +48M acedrg 326 "dictionary generator" +48M acedrg_database 12 "data source" +48M rdkit 2023.03.3 "Chemoinformatics tool" +48M servalcat 0.4.120 'optimization tool' diff --git a/4/49O.cif b/4/49O.cif index ec45f904e..f317658cd 100644 --- a/4/49O.cif +++ b/4/49O.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,82 +7,115 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -49O 49O 2-(piperazin-1-yl)pyridine-3-carbonitrile NON-POLYMER 26 14 . -# +49O 49O "2-(piperazin-1-yl)pyridine-3-carbonitrile" NON-POLYMER 26 14 . + data_comp_49O -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -49O C8 C CSP 0 -17.085 -12.471 69.108 -49O C12 C CR16 0 -16.732 -11.188 72.579 -49O C7 C CR16 0 -16.721 -12.048 71.498 -49O C9 C CR16 0 -17.116 -9.879 72.369 -49O C3 C CR6 0 -17.094 -11.579 70.239 -49O C1 C CR6 0 -17.481 -10.202 70.109 -49O C10 C CH2 0 -18.976 -10.436 66.856 -49O C11 C CH2 0 -16.863 -9.299 66.692 -49O C5 C CH2 0 -19.154 -9.942 68.280 -49O C6 C CH2 0 -17.006 -8.787 68.113 -49O N13 N NSP 0 -17.202 -13.218 68.234 -49O N4 N NRD6 0 -17.484 -9.380 71.174 -49O N14 N NT1 0 -18.173 -9.497 66.073 -49O N2 N NR6 0 -17.858 -9.677 68.899 -49O H1 H H 0 -16.483 -11.487 73.438 -49O H2 H H 0 -16.463 -12.951 71.609 -49O H3 H H 0 -17.124 -9.290 73.106 -49O H4 H H 0 -18.533 -11.317 66.867 -49O H5 H H 0 -19.860 -10.545 66.432 -49O H6 H H 0 -16.371 -10.153 66.698 -49O H7 H H 0 -16.344 -8.651 66.160 -49O H8 H H 0 -19.686 -9.118 68.277 -49O H9 H H 0 -19.637 -10.616 68.803 -49O H10 H H 0 -17.400 -7.890 68.101 -49O H11 H H 0 -16.121 -8.727 68.531 -49O H12 H H 0 -18.599 -8.715 66.014 +49O C8 C1 C CSP 0 -17.463 -12.798 69.435 +49O C12 C2 C CR16 0 -16.540 -11.095 72.569 +49O C7 C3 C CR16 0 -16.798 -12.071 71.635 +49O C9 C4 C CR16 0 -16.713 -9.796 72.201 +49O C3 C5 C CR6 0 -17.244 -11.718 70.357 +49O C1 C6 C CR6 0 -17.356 -10.319 70.017 +49O C10 C7 C CH2 0 -18.586 -10.542 66.618 +49O C11 C8 C CH2 0 -16.894 -8.743 66.796 +49O C5 C9 C CH2 0 -18.970 -10.290 68.062 +49O C6 C10 C CH2 0 -17.268 -8.556 68.255 +49O N13 N1 N NSP 0 -17.637 -13.659 68.704 +49O N4 N2 N N20 0 -17.129 -9.404 70.985 +49O N14 N3 N N31 0 -18.020 -9.312 66.010 +49O N2 N4 N NH0 0 -17.809 -9.802 68.823 +49O H1 H1 H H 0 -16.252 -11.319 73.439 +49O H2 H2 H H 0 -16.687 -12.982 71.858 +49O H3 H3 H H 0 -16.538 -9.125 72.841 +49O H4 H4 H H 0 -17.929 -11.264 66.573 +49O H5 H5 H H 0 -19.376 -10.816 66.112 +49O H6 H6 H H 0 -16.643 -7.881 66.412 +49O H7 H7 H H 0 -16.119 -9.336 66.731 +49O H8 H8 H H 0 -19.310 -11.114 68.460 +49O H9 H9 H H 0 -19.690 -9.624 68.096 +49O H10 H10 H H 0 -17.934 -7.840 68.333 +49O H11 H11 H H 0 -16.472 -8.280 68.752 +49O H12 H12 H H 0 -17.770 -9.463 65.164 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +49O C8 C(C[6a]C[6a]2)(N) +49O C12 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<2>,1|C<3>} +49O C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>} +49O C9 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +49O C3 C[6a](C[6a]N[6a]N[6])(C[6a]C[6a]H)(CN){1|C<3>,1|H<1>,2|C<4>} +49O C1 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(N[6]C[6]2){1|C<3>,2|C<4>,6|H<1>} +49O C10 C[6](C[6]N[6]HH)(N[6]C[6]H)(H)2{1|C<3>,1|C<4>,2|H<1>} +49O C11 C[6](C[6]N[6]HH)(N[6]C[6]H)(H)2{1|C<3>,1|C<4>,2|H<1>} +49O C5 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,3|H<1>} +49O C6 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,3|H<1>} +49O N13 N(CC[6a]) +49O N4 N[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +49O N14 N[6](C[6]C[6]HH)2(H){1|N<3>,4|H<1>} +49O N2 N[6](C[6a]C[6a]N[6a])(C[6]C[6]HH)2{1|C<2>,1|N<3>,2|C<3>,4|H<1>} +49O H1 H(C[6a]C[6a]2) +49O H2 H(C[6a]C[6a]2) +49O H3 H(C[6a]C[6a]N[6a]) +49O H4 H(C[6]C[6]N[6]H) +49O H5 H(C[6]C[6]N[6]H) +49O H6 H(C[6]C[6]N[6]H) +49O H7 H(C[6]C[6]N[6]H) +49O H8 H(C[6]C[6]N[6]H) +49O H9 H(C[6]C[6]N[6]H) +49O H10 H(C[6]C[6]N[6]H) +49O H11 H(C[6]C[6]N[6]H) +49O H12 H(N[6]C[6]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -49O C11 N14 SINGLE n 1.460 0.0112 1.460 0.0112 -49O C10 N14 SINGLE n 1.460 0.0112 1.460 0.0112 -49O C11 C6 SINGLE n 1.516 0.0100 1.516 0.0100 -49O C10 C5 SINGLE n 1.516 0.0100 1.516 0.0100 -49O C6 N2 SINGLE n 1.458 0.0100 1.458 0.0100 -49O C5 N2 SINGLE n 1.458 0.0100 1.458 0.0100 -49O C8 N13 TRIPLE n 1.149 0.0200 1.149 0.0200 -49O C1 N2 SINGLE n 1.364 0.0191 1.364 0.0191 -49O C8 C3 SINGLE n 1.440 0.0102 1.440 0.0102 -49O C3 C1 DOUBLE y 1.425 0.0142 1.425 0.0142 -49O C1 N4 SINGLE y 1.339 0.0118 1.339 0.0118 -49O C7 C3 SINGLE y 1.392 0.0100 1.392 0.0100 -49O C9 N4 DOUBLE y 1.342 0.0100 1.342 0.0100 -49O C12 C7 DOUBLE y 1.379 0.0100 1.379 0.0100 -49O C12 C9 SINGLE y 1.374 0.0152 1.374 0.0152 -49O C12 H1 SINGLE n 1.082 0.0130 0.943 0.0100 -49O C7 H2 SINGLE n 1.082 0.0130 0.945 0.0100 -49O C9 H3 SINGLE n 1.082 0.0130 0.943 0.0178 -49O C10 H4 SINGLE n 1.089 0.0100 0.986 0.0200 -49O C10 H5 SINGLE n 1.089 0.0100 0.986 0.0200 -49O C11 H6 SINGLE n 1.089 0.0100 0.986 0.0200 -49O C11 H7 SINGLE n 1.089 0.0100 0.986 0.0200 -49O C5 H8 SINGLE n 1.089 0.0100 0.980 0.0193 -49O C5 H9 SINGLE n 1.089 0.0100 0.980 0.0193 -49O C6 H10 SINGLE n 1.089 0.0100 0.980 0.0193 -49O C6 H11 SINGLE n 1.089 0.0100 0.980 0.0193 -49O N14 H12 SINGLE n 1.036 0.0160 0.893 0.0200 +49O C11 N14 SINGLE n 1.468 0.0169 1.468 0.0169 +49O C10 N14 SINGLE n 1.468 0.0169 1.468 0.0169 +49O C11 C6 SINGLE n 1.512 0.0108 1.512 0.0108 +49O C10 C5 SINGLE n 1.512 0.0108 1.512 0.0108 +49O C6 N2 SINGLE n 1.460 0.0100 1.460 0.0100 +49O C5 N2 SINGLE n 1.460 0.0100 1.460 0.0100 +49O C8 N13 TRIPLE n 1.143 0.0104 1.143 0.0104 +49O C1 N2 SINGLE n 1.351 0.0144 1.351 0.0144 +49O C8 C3 SINGLE n 1.436 0.0100 1.436 0.0100 +49O C3 C1 DOUBLE y 1.428 0.0125 1.428 0.0125 +49O C1 N4 SINGLE y 1.341 0.0127 1.341 0.0127 +49O C7 C3 SINGLE y 1.399 0.0100 1.399 0.0100 +49O C9 N4 DOUBLE y 1.344 0.0100 1.344 0.0100 +49O C12 C7 DOUBLE y 1.379 0.0100 1.379 0.0100 +49O C12 C9 SINGLE y 1.373 0.0197 1.373 0.0197 +49O C12 H1 SINGLE n 1.085 0.0150 0.944 0.0182 +49O C7 H2 SINGLE n 1.085 0.0150 0.945 0.0100 +49O C9 H3 SINGLE n 1.085 0.0150 0.943 0.0175 +49O C10 H4 SINGLE n 1.092 0.0100 0.977 0.0100 +49O C10 H5 SINGLE n 1.092 0.0100 0.977 0.0100 +49O C11 H6 SINGLE n 1.092 0.0100 0.977 0.0100 +49O C11 H7 SINGLE n 1.092 0.0100 0.977 0.0100 +49O C5 H8 SINGLE n 1.092 0.0100 0.979 0.0176 +49O C5 H9 SINGLE n 1.092 0.0100 0.979 0.0176 +49O C6 H10 SINGLE n 1.092 0.0100 0.979 0.0176 +49O C6 H11 SINGLE n 1.092 0.0100 0.979 0.0176 +49O N14 H12 SINGLE n 1.018 0.0520 0.894 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -91,53 +123,54 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -49O N13 C8 C3 177.968 1.50 -49O C7 C12 C9 118.499 1.50 -49O C7 C12 H1 120.756 1.50 -49O C9 C12 H1 120.744 1.50 -49O C3 C7 C12 119.884 1.50 -49O C3 C7 H2 119.890 1.50 -49O C12 C7 H2 120.227 1.50 -49O N4 C9 C12 124.138 1.50 -49O N4 C9 H3 117.439 1.88 -49O C12 C9 H3 118.415 1.50 -49O C8 C3 C1 120.450 2.59 -49O C8 C3 C7 120.341 1.50 -49O C1 C3 C7 119.210 1.50 -49O N2 C1 C3 120.976 1.50 -49O N2 C1 N4 118.109 1.50 -49O C3 C1 N4 120.915 1.50 -49O N14 C10 C5 110.811 1.78 -49O N14 C10 H4 109.479 1.50 -49O N14 C10 H5 109.479 1.50 -49O C5 C10 H4 109.527 1.50 -49O C5 C10 H5 109.527 1.50 -49O H4 C10 H5 108.060 1.50 -49O N14 C11 C6 110.811 1.78 -49O N14 C11 H6 109.479 1.50 -49O N14 C11 H7 109.479 1.50 -49O C6 C11 H6 109.527 1.50 -49O C6 C11 H7 109.527 1.50 -49O H6 C11 H7 108.060 1.50 -49O C10 C5 N2 110.454 1.50 -49O C10 C5 H8 109.625 1.50 -49O C10 C5 H9 109.625 1.50 -49O N2 C5 H8 109.309 1.50 -49O N2 C5 H9 109.309 1.50 -49O H8 C5 H9 108.196 1.50 -49O C11 C6 N2 110.454 1.50 -49O C11 C6 H10 109.625 1.50 -49O C11 C6 H11 109.625 1.50 -49O N2 C6 H10 109.309 1.50 -49O N2 C6 H11 109.309 1.50 -49O H10 C6 H11 108.196 1.50 -49O C1 N4 C9 117.362 1.50 -49O C11 N14 C10 110.165 1.50 -49O C11 N14 H12 109.673 3.00 -49O C10 N14 H12 109.673 3.00 -49O C6 N2 C5 113.410 1.54 -49O C6 N2 C1 123.295 1.63 -49O C5 N2 C1 123.295 1.63 +49O N13 C8 C3 180.000 3.00 +49O C7 C12 C9 118.685 1.50 +49O C7 C12 H1 120.673 1.50 +49O C9 C12 H1 120.642 1.50 +49O C3 C7 C12 120.149 1.50 +49O C3 C7 H2 119.734 1.50 +49O C12 C7 H2 120.118 1.50 +49O N4 C9 C12 123.923 1.50 +49O N4 C9 H3 117.750 1.50 +49O C12 C9 H3 118.327 1.50 +49O C8 C3 C1 121.708 3.00 +49O C8 C3 C7 118.945 1.50 +49O C1 C3 C7 119.347 1.61 +49O N2 C1 C3 122.739 3.00 +49O N2 C1 N4 116.967 1.50 +49O C3 C1 N4 120.295 1.94 +49O N14 C10 C5 110.377 1.77 +49O N14 C10 H4 109.220 1.87 +49O N14 C10 H5 109.220 1.87 +49O C5 C10 H4 109.597 1.50 +49O C5 C10 H5 109.597 1.50 +49O H4 C10 H5 108.302 2.66 +49O N14 C11 C6 110.377 1.77 +49O N14 C11 H6 109.220 1.87 +49O N14 C11 H7 109.220 1.87 +49O C6 C11 H6 109.597 1.50 +49O C6 C11 H7 109.597 1.50 +49O H6 C11 H7 108.302 2.66 +49O C10 C5 N2 110.333 1.50 +49O C10 C5 H8 109.548 1.50 +49O C10 C5 H9 109.548 1.50 +49O N2 C5 H8 109.437 1.50 +49O N2 C5 H9 109.437 1.50 +49O H8 C5 H9 108.159 1.50 +49O C11 C6 N2 110.333 1.50 +49O C11 C6 H10 109.548 1.50 +49O C11 C6 H11 109.548 1.50 +49O N2 C6 H10 109.437 1.50 +49O N2 C6 H11 109.437 1.50 +49O H10 C6 H11 108.159 1.50 +49O C1 N4 C9 117.601 1.50 +49O C11 N14 C10 110.554 1.50 +49O C11 N14 H12 110.896 3.00 +49O C10 N14 H12 110.896 3.00 +49O C6 N2 C5 114.237 2.91 +49O C6 N2 C1 122.881 3.00 +49O C5 N2 C1 122.881 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -148,20 +181,20 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -49O other_tor_1 N13 C8 C3 C1 90.000 10.0 1 -49O const_sp2_sp2_1 C9 C12 C7 C3 0.000 5.0 2 -49O const_17 C7 C12 C9 N4 0.000 10.0 2 -49O const_sp2_sp2_7 C8 C3 C7 C12 180.000 5.0 2 -49O const_15 C12 C9 N4 C1 0.000 10.0 2 -49O const_12 N2 C1 C3 C8 0.000 10.0 2 -49O const_14 N2 C1 N4 C9 180.000 10.0 2 -49O sp2_sp2_1 C3 C1 N2 C6 180.000 5.0 2 -49O sp3_sp3_1 C5 C10 N14 C11 60.000 10.0 3 -49O sp3_sp3_22 N14 C10 C5 N2 180.000 10.0 3 -49O sp3_sp3_7 C6 C11 N14 C10 -60.000 10.0 3 -49O sp3_sp3_13 N14 C11 C6 N2 60.000 10.0 3 -49O sp2_sp3_7 C6 N2 C5 C10 0.000 10.0 6 -49O sp2_sp3_1 C5 N2 C6 C11 0.000 10.0 6 +49O const_0 C9 C12 C7 C3 0.000 0.0 1 +49O const_1 C7 C12 C9 N4 0.000 0.0 1 +49O const_2 C8 C3 C7 C12 180.000 0.0 1 +49O const_3 C12 C9 N4 C1 0.000 0.0 1 +49O const_4 N2 C1 C3 C8 0.000 0.0 1 +49O const_5 N2 C1 N4 C9 180.000 0.0 1 +49O sp2_sp2_1 C3 C1 N2 C6 180.000 5.0 2 +49O sp3_sp3_1 C5 C10 N14 C11 60.000 10.0 3 +49O sp3_sp3_2 N14 C10 C5 N2 180.000 10.0 3 +49O sp3_sp3_3 C6 C11 N14 C10 -60.000 10.0 3 +49O sp3_sp3_4 N14 C11 C6 N2 60.000 10.0 3 +49O sp2_sp3_1 C6 N2 C5 C10 0.000 20.0 6 +49O sp2_sp3_2 C5 N2 C6 C11 0.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -170,46 +203,67 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -49O chir_1 N14 C11 C10 H12 both +49O chir_1 N14 C11 C10 H12 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -49O plan-1 C1 0.020 -49O plan-1 C12 0.020 -49O plan-1 C3 0.020 -49O plan-1 C7 0.020 -49O plan-1 C8 0.020 -49O plan-1 C9 0.020 -49O plan-1 H1 0.020 -49O plan-1 H2 0.020 -49O plan-1 H3 0.020 -49O plan-1 N2 0.020 -49O plan-1 N4 0.020 -49O plan-2 C1 0.020 -49O plan-2 C5 0.020 -49O plan-2 C6 0.020 -49O plan-2 N2 0.020 +49O plan-1 C1 0.020 +49O plan-1 C12 0.020 +49O plan-1 C3 0.020 +49O plan-1 C7 0.020 +49O plan-1 C8 0.020 +49O plan-1 C9 0.020 +49O plan-1 H1 0.020 +49O plan-1 H2 0.020 +49O plan-1 H3 0.020 +49O plan-1 N2 0.020 +49O plan-1 N4 0.020 +49O plan-2 C1 0.020 +49O plan-2 C5 0.020 +49O plan-2 C6 0.020 +49O plan-2 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +49O ring-1 C12 YES +49O ring-1 C7 YES +49O ring-1 C9 YES +49O ring-1 C3 YES +49O ring-1 C1 YES +49O ring-1 N4 YES +49O ring-2 C10 NO +49O ring-2 C11 NO +49O ring-2 C5 NO +49O ring-2 C6 NO +49O ring-2 N14 NO +49O ring-2 N2 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -49O SMILES ACDLabs 12.01 N#Cc1c(nccc1)N2CCNCC2 -49O InChI InChI 1.03 InChI=1S/C10H12N4/c11-8-9-2-1-3-13-10(9)14-6-4-12-5-7-14/h1-3,12H,4-7H2 -49O InChIKey InChI 1.03 QSMNQUURWIAXAA-UHFFFAOYSA-N -49O SMILES_CANONICAL CACTVS 3.385 N#Cc1cccnc1N2CCNCC2 -49O SMILES CACTVS 3.385 N#Cc1cccnc1N2CCNCC2 -49O SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cc(c(nc1)N2CCNCC2)C#N -49O SMILES "OpenEye OEToolkits" 1.9.2 c1cc(c(nc1)N2CCNCC2)C#N +49O SMILES ACDLabs 12.01 "N#Cc1c(nccc1)N2CCNCC2" +49O InChI InChI 1.03 "InChI=1S/C10H12N4/c11-8-9-2-1-3-13-10(9)14-6-4-12-5-7-14/h1-3,12H,4-7H2" +49O InChIKey InChI 1.03 QSMNQUURWIAXAA-UHFFFAOYSA-N +49O SMILES_CANONICAL CACTVS 3.385 N#Cc1cccnc1N2CCNCC2 +49O SMILES CACTVS 3.385 N#Cc1cccnc1N2CCNCC2 +49O SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(nc1)N2CCNCC2)C#N" +49O SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(nc1)N2CCNCC2)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -49O acedrg 243 "dictionary generator" -49O acedrg_database 11 "data source" -49O rdkit 2017.03.2 "Chemoinformatics tool" -49O refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +49O acedrg 326 "dictionary generator" +49O acedrg_database 12 "data source" +49O rdkit 2023.03.3 "Chemoinformatics tool" +49O servalcat 0.4.120 'optimization tool' diff --git a/4/4CF.cif b/4/4CF.cif index 274933a7f..4d530f054 100644 --- a/4/4CF.cif +++ b/4/4CF.cif @@ -20,65 +20,94 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -4CF C C C C 0 30.823 8.368 8.940 -4CF N N N NT3 1 32.255 9.718 10.426 -4CF O O O O 0 31.045 7.358 8.242 -4CF C1 C1 C CSP 0 27.956 3.188 11.868 -4CF N1 N1 N NSP 0 27.438 2.170 11.989 -4CF CA CA C CH1 0 31.503 8.440 10.313 -4CF CB CB C CH2 0 30.484 8.318 11.450 -4CF CG CG C CR6 0 29.816 6.970 11.560 -4CF CZ CZ C CR6 0 28.590 4.478 11.763 -4CF CD1 CD1 C CR16 0 28.466 6.811 11.265 -4CF CD2 CD2 C CR16 0 30.536 5.849 11.958 -4CF CE1 CE1 C CR16 0 27.854 5.586 11.363 -4CF CE2 CE2 C CR16 0 29.940 4.617 12.061 -4CF OXT OXT O OC -1 30.092 9.325 8.617 -4CF H HN H H 0 32.675 9.758 11.233 -4CF H2 HNA H H 0 31.680 10.421 10.352 -4CF H3 H1 H H 0 32.878 9.770 9.762 -4CF HA HA H H 0 32.147 7.689 10.384 -4CF HB HB H H 0 29.797 9.005 11.322 -4CF HBA HBA H H 0 30.942 8.511 12.295 -4CF HD1 HD1 H H 0 27.961 7.559 10.993 -4CF HD2 HD2 H H 0 31.453 5.938 12.161 -4CF HE1 HE1 H H 0 26.940 5.501 11.159 -4CF HE2 HE2 H H 0 30.447 3.872 12.332 +4CF C C C C 0 30.712 8.501 8.942 +4CF N N N NT3 1 32.270 9.738 10.402 +4CF O O O O 0 30.791 7.465 8.244 +4CF C1 C1 C CSP 0 27.964 3.170 11.863 +4CF N1 N1 N NSP 0 27.457 2.149 11.941 +4CF CA CA C CH1 0 31.467 8.485 10.282 +4CF CB CB C CH2 0 30.510 8.309 11.470 +4CF CG CG C CR6 0 29.836 6.944 11.571 +4CF CZ CZ C CR6 0 28.602 4.457 11.764 +4CF CD1 CD1 C CR16 0 28.548 6.742 11.084 +4CF CD2 CD2 C CR16 0 30.485 5.865 12.164 +4CF CE1 CE1 C CR16 0 27.935 5.518 11.174 +4CF CE2 CE2 C CR16 0 29.884 4.636 12.260 +4CF OXT OXT O OC -1 30.071 9.533 8.634 +4CF H H H H 0 32.738 9.751 11.174 +4CF H2 H2 H H 0 31.736 10.465 10.369 +4CF H3 H3 H H 0 32.856 9.784 9.718 +4CF HA HA H H 0 32.098 7.716 10.277 +4CF HB HB H H 0 29.816 9.004 11.411 +4CF HBA HBA H H 0 31.015 8.474 12.298 +4CF HD1 HD1 H H 0 28.089 7.462 10.680 +4CF HD2 HD2 H H 0 31.359 5.981 12.502 +4CF HE1 HE1 H H 0 27.062 5.403 10.835 +4CF HE2 HE2 H H 0 30.343 3.917 12.663 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4CF C C(CCHN)(O)2 +4CF N N(CCCH)(H)3 +4CF O O(CCO) +4CF C1 C(C[6a]C[6a]2)(N) +4CF N1 N(CC[6a]) +4CF CA C(CC[6a]HH)(NH3)(COO)(H) +4CF CB C(C[6a]C[6a]2)(CCHN)(H)2 +4CF CG C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +4CF CZ C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +4CF CD1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +4CF CD2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +4CF CE1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +4CF CE2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +4CF OXT O(CCO) +4CF H H(NCHH) +4CF H2 H(NCHH) +4CF H3 H(NCHH) +4CF HA H(CCCN) +4CF HB H(CC[6a]CH) +4CF HBA H(CC[6a]CH) +4CF HD1 H(C[6a]C[6a]2) +4CF HD2 H(C[6a]C[6a]2) +4CF HE1 H(C[6a]C[6a]2) +4CF HE2 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -4CF C O DOUBLE n 1.247 0.0187 1.247 0.0187 -4CF C OXT SINGLE n 1.247 0.0187 1.247 0.0187 -4CF C CA SINGLE n 1.533 0.0100 1.533 0.0100 -4CF N CA SINGLE n 1.487 0.0100 1.487 0.0100 -4CF C1 N1 TRIPLE n 1.149 0.0200 1.149 0.0200 -4CF C1 CZ SINGLE n 1.441 0.0112 1.441 0.0112 -4CF CA CB SINGLE n 1.531 0.0100 1.531 0.0100 -4CF CB CG SINGLE n 1.508 0.0100 1.508 0.0100 -4CF CG CD1 DOUBLE y 1.385 0.0110 1.385 0.0110 -4CF CG CD2 SINGLE y 1.385 0.0110 1.385 0.0110 -4CF CZ CE1 DOUBLE y 1.386 0.0100 1.386 0.0100 -4CF CZ CE2 SINGLE y 1.386 0.0100 1.386 0.0100 -4CF CD1 CE1 SINGLE y 1.369 0.0100 1.369 0.0100 -4CF CD2 CE2 DOUBLE y 1.369 0.0100 1.369 0.0100 -4CF N H SINGLE n 1.036 0.0160 0.911 0.0200 -4CF N H2 SINGLE n 1.036 0.0160 0.911 0.0200 -4CF N H3 SINGLE n 1.036 0.0160 0.911 0.0200 -4CF CA HA SINGLE n 1.089 0.0100 0.991 0.0200 -4CF CB HB SINGLE n 1.089 0.0100 0.980 0.0164 -4CF CB HBA SINGLE n 1.089 0.0100 0.980 0.0164 -4CF CD1 HD1 SINGLE n 1.082 0.0130 0.943 0.0173 -4CF CD2 HD2 SINGLE n 1.082 0.0130 0.943 0.0173 -4CF CE1 HE1 SINGLE n 1.082 0.0130 0.941 0.0168 -4CF CE2 HE2 SINGLE n 1.082 0.0130 0.941 0.0168 +4CF C O DOUBLE n 1.251 0.0183 1.251 0.0183 +4CF C OXT SINGLE n 1.251 0.0183 1.251 0.0183 +4CF C CA SINGLE n 1.531 0.0171 1.531 0.0171 +4CF N CA SINGLE n 1.489 0.0100 1.489 0.0100 +4CF C1 N1 TRIPLE n 1.143 0.0104 1.143 0.0104 +4CF C1 CZ SINGLE n 1.440 0.0107 1.440 0.0107 +4CF CA CB SINGLE n 1.532 0.0100 1.532 0.0100 +4CF CB CG SINGLE n 1.523 0.0100 1.523 0.0100 +4CF CG CD1 DOUBLE y 1.390 0.0116 1.390 0.0116 +4CF CG CD2 SINGLE y 1.390 0.0116 1.390 0.0116 +4CF CZ CE1 DOUBLE y 1.386 0.0113 1.386 0.0113 +4CF CZ CE2 SINGLE y 1.386 0.0113 1.386 0.0113 +4CF CD1 CE1 SINGLE y 1.372 0.0100 1.372 0.0100 +4CF CD2 CE2 DOUBLE y 1.372 0.0100 1.372 0.0100 +4CF N H SINGLE n 1.018 0.0520 0.902 0.0102 +4CF N H2 SINGLE n 1.018 0.0520 0.902 0.0102 +4CF N H3 SINGLE n 1.018 0.0520 0.902 0.0102 +4CF CA HA SINGLE n 1.092 0.0100 0.994 0.0200 +4CF CB HB SINGLE n 1.092 0.0100 0.983 0.0163 +4CF CB HBA SINGLE n 1.092 0.0100 0.983 0.0163 +4CF CD1 HD1 SINGLE n 1.085 0.0150 0.944 0.0143 +4CF CD2 HD2 SINGLE n 1.085 0.0150 0.944 0.0143 +4CF CE1 HE1 SINGLE n 1.085 0.0150 0.943 0.0163 +4CF CE2 HE2 SINGLE n 1.085 0.0150 0.943 0.0163 loop_ _chem_comp_angle.comp_id @@ -87,46 +116,46 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -4CF O C OXT 125.543 1.50 -4CF O C CA 117.229 2.13 -4CF OXT C CA 117.229 2.13 -4CF CA N H 109.646 1.54 -4CF CA N H2 109.646 1.54 -4CF CA N H3 109.646 1.54 -4CF H N H2 109.028 2.41 -4CF H N H3 109.028 2.41 -4CF H2 N H3 109.028 2.41 -4CF N1 C1 CZ 177.968 1.50 -4CF C CA N 109.448 1.50 -4CF C CA CB 111.331 2.53 -4CF C CA HA 108.450 1.50 -4CF N CA CB 110.494 1.50 -4CF N CA HA 108.601 1.50 -4CF CB CA HA 108.690 1.50 -4CF CA CB CG 114.745 1.55 -4CF CA CB HB 108.434 1.50 -4CF CA CB HBA 108.434 1.50 -4CF CG CB HB 108.862 1.50 -4CF CG CB HBA 108.862 1.50 -4CF HB CB HBA 107.782 1.50 -4CF CB CG CD1 121.016 1.50 -4CF CB CG CD2 121.016 1.50 -4CF CD1 CG CD2 117.969 1.50 -4CF C1 CZ CE1 119.956 1.50 -4CF C1 CZ CE2 119.956 1.50 -4CF CE1 CZ CE2 120.088 1.50 -4CF CG CD1 CE1 121.153 1.50 -4CF CG CD1 HD1 119.348 1.50 -4CF CE1 CD1 HD1 119.498 1.50 -4CF CG CD2 CE2 121.153 1.50 -4CF CG CD2 HD2 119.348 1.50 -4CF CE2 CD2 HD2 119.498 1.50 -4CF CZ CE1 CD1 119.818 1.50 -4CF CZ CE1 HE1 120.354 1.50 -4CF CD1 CE1 HE1 119.828 1.50 -4CF CZ CE2 CD2 119.818 1.50 -4CF CZ CE2 HE2 120.354 1.50 -4CF CD2 CE2 HE2 119.828 1.50 +4CF O C OXT 125.562 1.50 +4CF O C CA 117.219 3.00 +4CF OXT C CA 117.219 3.00 +4CF CA N H 109.791 3.00 +4CF CA N H2 109.791 3.00 +4CF CA N H3 109.791 3.00 +4CF H N H2 109.032 3.00 +4CF H N H3 109.032 3.00 +4CF H2 N H3 109.032 3.00 +4CF N1 C1 CZ 180.000 3.00 +4CF C CA N 109.085 1.50 +4CF C CA CB 111.980 3.00 +4CF C CA HA 108.746 1.50 +4CF N CA CB 109.965 3.00 +4CF N CA HA 108.547 1.50 +4CF CB CA HA 108.686 1.50 +4CF CA CB CG 114.693 2.05 +4CF CA CB HB 108.494 1.50 +4CF CA CB HBA 108.494 1.50 +4CF CG CB HB 108.859 1.50 +4CF CG CB HBA 108.859 1.50 +4CF HB CB HBA 107.843 2.16 +4CF CB CG CD1 120.982 1.50 +4CF CB CG CD2 120.982 1.50 +4CF CD1 CG CD2 118.036 1.50 +4CF C1 CZ CE1 119.958 1.50 +4CF C1 CZ CE2 119.958 1.50 +4CF CE1 CZ CE2 120.083 1.50 +4CF CG CD1 CE1 121.181 1.50 +4CF CG CD1 HD1 119.334 1.50 +4CF CE1 CD1 HD1 119.485 1.50 +4CF CG CD2 CE2 121.181 1.50 +4CF CG CD2 HD2 119.334 1.50 +4CF CE2 CD2 HD2 119.485 1.50 +4CF CZ CE1 CD1 119.760 1.50 +4CF CZ CE1 HE1 120.359 1.50 +4CF CD1 CE1 HE1 119.882 1.50 +4CF CZ CE2 CD2 119.760 1.50 +4CF CZ CE2 HE2 120.359 1.50 +4CF CD2 CE2 HE2 119.882 1.50 loop_ _chem_comp_tor.comp_id @@ -138,17 +167,16 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -4CF sp2_sp3_1 O C CA N 0.000 10.0 6 -4CF const_17 CG CD2 CE2 CZ 0.000 10.0 2 -4CF sp3_sp3_1 C CA N H 180.000 10.0 3 -4CF other_tor_1 N1 C1 CZ CE1 90.000 10.0 1 -4CF sp3_sp3_10 C CA CB CG 180.000 10.0 3 -4CF sp2_sp3_8 CD1 CG CB CA -90.000 10.0 6 -4CF const_22 CE2 CD2 CG CB 180.000 10.0 2 -4CF const_sp2_sp2_2 CE1 CD1 CG CB 180.000 5.0 2 -4CF const_10 CD1 CE1 CZ C1 180.000 10.0 2 -4CF const_14 CD2 CE2 CZ C1 180.000 10.0 2 -4CF const_sp2_sp2_5 CG CD1 CE1 CZ 0.000 5.0 2 +4CF chi1 N CA CB CG -60.000 10.0 3 +4CF chi2 CA CB CG CD1 90.000 20.0 6 +4CF const_0 CB CG CD1 CE1 0.000 0.0 1 +4CF const_1 CD1 CE1 CZ CE2 0.000 0.0 1 +4CF const_2 CE1 CZ CE2 CD2 0.000 0.0 1 +4CF const_3 CG CD1 CE1 CZ 0.000 0.0 1 +4CF const_4 CZ CE2 CD2 CG 0.000 0.0 1 +4CF sp3_sp3_1 C CA N H 180.000 10.0 3 +4CF const_5 CE2 CD2 CG CD1 0.000 0.0 1 +4CF sp2_sp3_1 O C CA N 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -182,26 +210,38 @@ _chem_comp_plane_atom.dist_esd 4CF plan-2 O 0.020 4CF plan-2 OXT 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +4CF ring-1 CG YES +4CF ring-1 CZ YES +4CF ring-1 CD1 YES +4CF ring-1 CD2 YES +4CF ring-1 CE1 YES +4CF ring-1 CE2 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -4CF SMILES ACDLabs 12.01 O=C(O)C(N)Cc1ccc(C#N)cc1 -4CF SMILES_CANONICAL CACTVS 3.370 N[C@@H](Cc1ccc(cc1)C#N)C(O)=O -4CF SMILES CACTVS 3.370 N[CH](Cc1ccc(cc1)C#N)C(O)=O -4CF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 c1cc(ccc1C[C@@H](C(=O)O)N)C#N -4CF SMILES "OpenEye OEToolkits" 1.7.0 c1cc(ccc1CC(C(=O)O)N)C#N -4CF InChI InChI 1.03 InChI=1S/C10H10N2O2/c11-6-8-3-1-7(2-4-8)5-9(12)10(13)14/h1-4,9H,5,12H2,(H,13,14)/t9-/m0/s1 +4CF SMILES ACDLabs 12.01 "O=C(O)C(N)Cc1ccc(C#N)cc1" +4CF SMILES_CANONICAL CACTVS 3.370 "N[C@@H](Cc1ccc(cc1)C#N)C(O)=O" +4CF SMILES CACTVS 3.370 "N[CH](Cc1ccc(cc1)C#N)C(O)=O" +4CF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1C[C@@H](C(=O)O)N)C#N" +4CF SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1CC(C(=O)O)N)C#N" +4CF InChI InChI 1.03 "InChI=1S/C10H10N2O2/c11-6-8-3-1-7(2-4-8)5-9(12)10(13)14/h1-4,9H,5,12H2,(H,13,14)/t9-/m0/s1" 4CF InChIKey InChI 1.03 KWIPUXXIFQQMKN-VIFPVBQESA-N loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -4CF acedrg 243 "dictionary generator" -4CF acedrg_database 11 "data source" -4CF rdkit 2017.03.2 "Chemoinformatics tool" -4CF refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4CF acedrg 326 "dictionary generator" +4CF acedrg_database 12 "data source" +4CF rdkit 2023.03.3 "Chemoinformatics tool" +4CF servalcat 0.4.120 'optimization tool' diff --git a/4/4CX.cif b/4/4CX.cif index fb527f73e..bae27fda4 100644 --- a/4/4CX.cif +++ b/4/4CX.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,159 +7,230 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -4CX 4CX "N-[3'-cyano-4'-(2-methylpropyl)-2-(trifluoromethyl)biphenyl-4-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide" NON-POLYMER 64 37 . -# +4CX 4CX "N-[3'-cyano-4'-(2-methylpropyl)-2-(trifluoromethyl)biphenyl-4-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide" NON-POLYMER 64 37 . + data_comp_4CX -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -4CX N1 N NH1 0 27.488 -3.506 -12.021 -4CX C4 C CR16 0 24.752 1.652 -12.309 -4CX C5 C CR16 0 25.476 0.628 -11.722 -4CX C6 C CR6 0 26.533 0.014 -12.385 -4CX C7 C CH2 0 27.316 -1.101 -11.732 -4CX C8 C C 0 26.648 -2.454 -11.882 -4CX C10 C CR16 0 26.367 -5.650 -11.839 -4CX C13 C CR6 0 26.105 -8.640 -14.121 -4CX C15 C CR16 0 26.494 -11.031 -14.226 -4CX C17 C CH2 0 25.014 -12.624 -15.465 -4CX C20 C CH3 0 24.225 -14.916 -14.793 -4CX C21 C CR6 0 24.585 -10.081 -15.360 -4CX C22 C CR16 0 24.965 -8.815 -14.908 -4CX C24 C CR6 0 27.313 -6.392 -14.380 -4CX C26 C CT 0 27.839 -6.751 -15.743 -4CX C28 C CR16 0 26.144 1.482 -14.270 -4CX C18 C CH1 0 24.198 -13.434 -14.453 -4CX C19 C CH3 0 22.766 -12.930 -14.368 -4CX C16 C CR6 0 25.360 -11.218 -15.017 -4CX C23 C CSP 0 23.401 -10.200 -16.173 -4CX N2 N NSP 0 22.478 -10.295 -16.851 -4CX C14 C CR16 0 26.856 -9.767 -13.788 -4CX C12 C CR6 0 26.504 -7.284 -13.637 -4CX C25 C CR16 0 27.627 -5.143 -13.826 -4CX F2 F F 0 26.872 -6.986 -16.624 -4CX F3 F F 0 28.595 -7.845 -15.733 -4CX F1 F F 0 28.597 -5.808 -16.298 -4CX C11 C CR16 0 26.049 -6.886 -12.374 -4CX C9 C CR6 0 27.158 -4.770 -12.566 -4CX O3 O O 0 25.430 -2.575 -11.854 -4CX C27 C CR16 0 26.853 0.459 -13.662 -4CX C3 C CR6 0 25.092 2.078 -13.586 -4CX S S S3 0 24.176 3.383 -14.347 -4CX O1 O O 0 23.627 4.211 -13.313 -4CX O2 O O 0 25.006 4.003 -15.339 -4CX C2 C CH2 0 22.833 2.571 -15.176 -4CX C1 C CH3 0 23.299 1.487 -16.121 -4CX H1 H H 0 28.315 -3.430 -11.746 -4CX H2 H H 0 24.039 2.054 -11.846 -4CX H3 H H 0 25.245 0.339 -10.854 -4CX H4 H H 0 27.422 -0.903 -10.781 -4CX H5 H H 0 28.208 -1.138 -12.131 -4CX H6 H H 0 26.047 -5.405 -10.987 -4CX H7 H H 0 27.020 -11.777 -13.989 -4CX H8 H H 0 24.517 -12.586 -16.309 -4CX H9 H H 0 25.850 -13.106 -15.639 -4CX H10 H H 0 23.710 -15.409 -14.131 -4CX H11 H H 0 25.145 -15.232 -14.791 -4CX H12 H H 0 23.836 -15.053 -15.674 -4CX H13 H H 0 24.448 -8.062 -15.139 -4CX H14 H H 0 26.374 1.768 -15.135 -4CX H15 H H 0 24.613 -13.320 -13.562 -4CX H16 H H 0 22.387 -12.877 -15.262 -4CX H17 H H 0 22.756 -12.048 -13.958 -4CX H18 H H 0 22.238 -13.544 -13.828 -4CX H19 H H 0 27.628 -9.667 -13.254 -4CX H20 H H 0 28.164 -4.539 -14.310 -4CX H21 H H 0 25.510 -7.475 -11.873 -4CX H22 H H 0 27.567 0.055 -14.126 -4CX H23 H H 0 22.330 3.244 -15.676 -4CX H24 H H 0 22.245 2.183 -14.500 -4CX H25 H H 0 22.596 1.290 -16.759 -4CX H26 H H 0 23.510 0.687 -15.617 -4CX H27 H H 0 24.089 1.787 -16.596 +4CX N1 N1 N NH1 0 26.918 -3.140 -12.419 +4CX C4 C1 C CR16 0 24.648 1.312 -12.445 +4CX C5 C2 C CR16 0 25.286 0.375 -11.655 +4CX C6 C3 C CR6 0 26.553 -0.096 -11.969 +4CX C7 C4 C CH2 0 27.237 -1.124 -11.096 +4CX C8 C5 C C 0 26.636 -2.513 -11.245 +4CX C10 C6 C CR16 0 26.338 -5.530 -11.967 +4CX C13 C7 C CR6 0 25.907 -8.525 -14.184 +4CX C15 C8 C CR16 0 26.343 -10.905 -13.953 +4CX C17 C9 C CH2 0 25.127 -12.682 -15.235 +4CX C20 C10 C CH3 0 24.581 -14.839 -13.934 +4CX C21 C11 C CR6 0 24.679 -10.155 -15.514 +4CX C22 C12 C CR16 0 24.973 -8.834 -15.175 +4CX C24 C13 C CR6 0 26.508 -6.023 -14.708 +4CX C26 C14 C CT 0 26.679 -6.198 -16.202 +4CX C28 C15 C CR16 0 26.552 1.343 -13.912 +4CX C18 C16 C CH1 0 24.133 -13.411 -14.298 +4CX C19 C17 C CH3 0 22.679 -13.387 -14.803 +4CX C16 C18 C CR6 0 25.372 -11.222 -14.905 +4CX C23 C19 C CSP 0 23.663 -10.401 -16.509 +4CX N2 N2 N NSP 0 22.859 -10.596 -17.297 +4CX C14 C20 C CR16 0 26.615 -9.590 -13.621 +4CX C12 C21 C CR6 0 26.249 -7.106 -13.833 +4CX C25 C22 C CR16 0 26.762 -4.757 -14.181 +4CX F2 F1 F F 0 25.538 -6.162 -16.865 +4CX F3 F2 F F 0 27.321 -7.304 -16.537 +4CX F1 F3 F F 0 27.431 -5.271 -16.780 +4CX C11 C23 C CR16 0 26.111 -6.792 -12.474 +4CX C9 C24 C CR6 0 26.640 -4.478 -12.821 +4CX O3 O1 O O 0 25.958 -2.996 -10.347 +4CX C27 C25 C CR16 0 27.170 0.404 -13.108 +4CX C3 C26 C CR6 0 25.288 1.797 -13.573 +4CX S S1 S S3 0 24.471 2.991 -14.579 +4CX O1 O2 O O 0 23.738 3.877 -13.718 +4CX O2 O3 O O 0 25.418 3.572 -15.490 +4CX C2 C27 C CH2 0 23.254 2.074 -15.525 +4CX C1 C28 C CH3 0 23.845 1.065 -16.482 +4CX H1 H1 H H 0 27.352 -2.664 -13.024 +4CX H2 H2 H H 0 23.793 1.619 -12.217 +4CX H3 H3 H H 0 24.848 0.047 -10.885 +4CX H4 H4 H H 0 27.165 -0.847 -10.158 +4CX H5 H5 H H 0 28.190 -1.165 -11.322 +4CX H6 H6 H H 0 26.264 -5.383 -11.043 +4CX H7 H7 H H 0 26.821 -11.601 -13.533 +4CX H8 H8 H H 0 25.988 -13.146 -15.199 +4CX H9 H9 H H 0 24.806 -12.751 -16.156 +4CX H10 H10 H H 0 23.950 -15.239 -13.310 +4CX H11 H11 H H 0 25.460 -14.806 -13.521 +4CX H12 H12 H H 0 24.626 -15.384 -14.739 +4CX H13 H13 H H 0 24.480 -8.134 -15.580 +4CX H14 H14 H H 0 26.986 1.667 -14.676 +4CX H15 H15 H H 0 24.118 -12.919 -13.435 +4CX H16 H16 H H 0 22.620 -13.855 -15.653 +4CX H17 H17 H H 0 22.396 -12.464 -14.925 +4CX H18 H18 H H 0 22.092 -13.817 -14.156 +4CX H19 H19 H H 0 27.273 -9.412 -12.968 +4CX H20 H20 H H 0 26.974 -4.056 -14.770 +4CX H21 H21 H H 0 25.892 -7.480 -11.869 +4CX H22 H22 H H 0 28.032 0.097 -13.340 +4CX H23 H23 H H 0 22.666 1.612 -14.894 +4CX H24 H24 H H 0 22.716 2.717 -16.029 +4CX H25 H25 H H 0 23.126 0.616 -16.967 +4CX H26 H26 H H 0 24.360 0.404 -15.981 +4CX H27 H27 H H 0 24.430 1.521 -17.116 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4CX N1 N(C[6a]C[6a]2)(CCO)(H) +4CX C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +4CX C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +4CX C6 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +4CX C7 C(C[6a]C[6a]2)(CNO)(H)2 +4CX C8 C(CC[6a]HH)(NC[6a]H)(O) +4CX C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +4CX C13 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<2>,1|C<4>,2|H<1>,3|C<3>} +4CX C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,2|C<3>} +4CX C17 C(C[6a]C[6a]2)(CCCH)(H)2 +4CX C20 C(CCCH)(H)3 +4CX C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN){1|H<1>,2|C<3>} +4CX C22 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,3|C<3>} +4CX C24 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CF3){1|H<1>,1|N<3>,3|C<3>} +4CX C26 C(C[6a]C[6a]2)(F)3 +4CX C28 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +4CX C18 C(CC[6a]HH)(CH3)2(H) +4CX C19 C(CCCH)(H)3 +4CX C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>} +4CX C23 C(C[6a]C[6a]2)(N) +4CX N2 N(CC[6a]) +4CX C14 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +4CX C12 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){3|C<3>,4|H<1>} +4CX C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +4CX F2 F(CC[6a]FF) +4CX F3 F(CC[6a]FF) +4CX F1 F(CC[6a]FF) +4CX C11 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|N<3>,3|C<3>} +4CX C9 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|C<4>,1|H<1>} +4CX O3 O(CCN) +4CX C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +4CX C3 C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>} +4CX S S(C[6a]C[6a]2)(CCHH)(O)2 +4CX O1 O(SC[6a]CO) +4CX O2 O(SC[6a]CO) +4CX C2 C(SC[6a]OO)(CH3)(H)2 +4CX C1 C(CHHS)(H)3 +4CX H1 H(NC[6a]C) +4CX H2 H(C[6a]C[6a]2) +4CX H3 H(C[6a]C[6a]2) +4CX H4 H(CC[6a]CH) +4CX H5 H(CC[6a]CH) +4CX H6 H(C[6a]C[6a]2) +4CX H7 H(C[6a]C[6a]2) +4CX H8 H(CC[6a]CH) +4CX H9 H(CC[6a]CH) +4CX H10 H(CCHH) +4CX H11 H(CCHH) +4CX H12 H(CCHH) +4CX H13 H(C[6a]C[6a]2) +4CX H14 H(C[6a]C[6a]2) +4CX H15 H(CC3) +4CX H16 H(CCHH) +4CX H17 H(CCHH) +4CX H18 H(CCHH) +4CX H19 H(C[6a]C[6a]2) +4CX H20 H(C[6a]C[6a]2) +4CX H21 H(C[6a]C[6a]2) +4CX H22 H(C[6a]C[6a]2) +4CX H23 H(CCHS) +4CX H24 H(CCHS) +4CX H25 H(CCHH) +4CX H26 H(CCHH) +4CX H27 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -4CX C23 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -4CX C26 F2 SINGLE n 1.329 0.0183 1.329 0.0183 -4CX C21 C23 SINGLE n 1.440 0.0102 1.440 0.0102 -4CX C26 F1 SINGLE n 1.329 0.0183 1.329 0.0183 -4CX S O2 DOUBLE n 1.434 0.0100 1.434 0.0100 -4CX C26 F3 SINGLE n 1.329 0.0183 1.329 0.0183 -4CX C24 C26 SINGLE n 1.496 0.0100 1.496 0.0100 -4CX C2 C1 SINGLE n 1.511 0.0200 1.511 0.0200 -4CX C21 C22 DOUBLE y 1.390 0.0116 1.390 0.0116 -4CX C21 C16 SINGLE y 1.406 0.0122 1.406 0.0122 -4CX C17 C16 SINGLE n 1.512 0.0100 1.512 0.0100 -4CX C17 C18 SINGLE n 1.530 0.0100 1.530 0.0100 -4CX C13 C22 SINGLE y 1.392 0.0100 1.392 0.0100 -4CX S C2 SINGLE n 1.775 0.0100 1.775 0.0100 -4CX C15 C16 DOUBLE y 1.393 0.0100 1.393 0.0100 -4CX S O1 DOUBLE n 1.434 0.0100 1.434 0.0100 -4CX C3 S SINGLE n 1.765 0.0100 1.765 0.0100 -4CX C20 C18 SINGLE n 1.520 0.0105 1.520 0.0105 -4CX C24 C25 DOUBLE y 1.392 0.0100 1.392 0.0100 -4CX C24 C12 SINGLE y 1.404 0.0100 1.404 0.0100 -4CX C13 C12 SINGLE n 1.491 0.0100 1.491 0.0100 -4CX C13 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 -4CX C18 C19 SINGLE n 1.520 0.0105 1.520 0.0105 -4CX C15 C14 SINGLE y 1.384 0.0100 1.384 0.0100 -4CX C28 C3 SINGLE y 1.385 0.0100 1.385 0.0100 -4CX C28 C27 DOUBLE y 1.382 0.0100 1.382 0.0100 -4CX C25 C9 SINGLE y 1.391 0.0100 1.391 0.0100 -4CX C12 C11 DOUBLE y 1.398 0.0100 1.398 0.0100 -4CX C4 C3 DOUBLE y 1.385 0.0100 1.385 0.0100 -4CX C6 C27 SINGLE y 1.386 0.0100 1.386 0.0100 -4CX N1 C9 SINGLE n 1.414 0.0100 1.414 0.0100 -4CX C10 C9 DOUBLE y 1.388 0.0100 1.388 0.0100 -4CX C10 C11 SINGLE y 1.383 0.0100 1.383 0.0100 -4CX C4 C5 SINGLE y 1.382 0.0100 1.382 0.0100 -4CX N1 C8 SINGLE n 1.351 0.0105 1.351 0.0105 -4CX C5 C6 DOUBLE y 1.386 0.0100 1.386 0.0100 -4CX C6 C7 SINGLE n 1.510 0.0100 1.510 0.0100 -4CX C8 O3 DOUBLE n 1.223 0.0100 1.223 0.0100 -4CX C7 C8 SINGLE n 1.513 0.0100 1.513 0.0100 -4CX N1 H1 SINGLE n 1.016 0.0100 0.874 0.0200 -4CX C4 H2 SINGLE n 1.082 0.0130 0.940 0.0163 -4CX C5 H3 SINGLE n 1.082 0.0130 0.943 0.0173 -4CX C7 H4 SINGLE n 1.089 0.0100 0.977 0.0143 -4CX C7 H5 SINGLE n 1.089 0.0100 0.977 0.0143 -4CX C10 H6 SINGLE n 1.082 0.0130 0.942 0.0198 -4CX C15 H7 SINGLE n 1.082 0.0130 0.943 0.0173 -4CX C17 H8 SINGLE n 1.089 0.0100 0.981 0.0150 -4CX C17 H9 SINGLE n 1.089 0.0100 0.981 0.0150 -4CX C20 H10 SINGLE n 1.089 0.0100 0.973 0.0146 -4CX C20 H11 SINGLE n 1.089 0.0100 0.973 0.0146 -4CX C20 H12 SINGLE n 1.089 0.0100 0.973 0.0146 -4CX C22 H13 SINGLE n 1.082 0.0130 0.942 0.0131 -4CX C28 H14 SINGLE n 1.082 0.0130 0.940 0.0163 -4CX C18 H15 SINGLE n 1.089 0.0100 0.990 0.0200 -4CX C19 H16 SINGLE n 1.089 0.0100 0.973 0.0146 -4CX C19 H17 SINGLE n 1.089 0.0100 0.973 0.0146 -4CX C19 H18 SINGLE n 1.089 0.0100 0.973 0.0146 -4CX C14 H19 SINGLE n 1.082 0.0130 0.943 0.0170 -4CX C25 H20 SINGLE n 1.082 0.0130 0.942 0.0139 -4CX C11 H21 SINGLE n 1.082 0.0130 0.943 0.0124 -4CX C27 H22 SINGLE n 1.082 0.0130 0.943 0.0173 -4CX C2 H23 SINGLE n 1.089 0.0100 0.977 0.0100 -4CX C2 H24 SINGLE n 1.089 0.0100 0.977 0.0100 -4CX C1 H25 SINGLE n 1.089 0.0100 0.969 0.0134 -4CX C1 H26 SINGLE n 1.089 0.0100 0.969 0.0134 -4CX C1 H27 SINGLE n 1.089 0.0100 0.969 0.0134 +4CX C23 N2 TRIPLE n 1.143 0.0104 1.143 0.0104 +4CX C26 F2 SINGLE n 1.323 0.0200 1.323 0.0200 +4CX C21 C23 SINGLE n 1.442 0.0100 1.442 0.0100 +4CX C26 F1 SINGLE n 1.323 0.0200 1.323 0.0200 +4CX S O2 DOUBLE n 1.436 0.0100 1.436 0.0100 +4CX C26 F3 SINGLE n 1.323 0.0200 1.323 0.0200 +4CX C24 C26 SINGLE n 1.501 0.0116 1.501 0.0116 +4CX C2 C1 SINGLE n 1.509 0.0156 1.509 0.0156 +4CX C21 C22 DOUBLE y 1.391 0.0135 1.391 0.0135 +4CX C21 C16 SINGLE y 1.408 0.0100 1.408 0.0100 +4CX C17 C16 SINGLE n 1.510 0.0111 1.510 0.0111 +4CX C17 C18 SINGLE n 1.529 0.0150 1.529 0.0150 +4CX C13 C22 SINGLE y 1.392 0.0106 1.392 0.0106 +4CX S C2 SINGLE n 1.788 0.0200 1.788 0.0200 +4CX C15 C16 DOUBLE y 1.397 0.0100 1.397 0.0100 +4CX S O1 DOUBLE n 1.436 0.0100 1.436 0.0100 +4CX C3 S SINGLE n 1.759 0.0100 1.759 0.0100 +4CX C20 C18 SINGLE n 1.516 0.0200 1.516 0.0200 +4CX C24 C25 DOUBLE y 1.385 0.0119 1.385 0.0119 +4CX C24 C12 SINGLE y 1.402 0.0107 1.402 0.0107 +4CX C13 C12 SINGLE n 1.490 0.0100 1.490 0.0100 +4CX C13 C14 DOUBLE y 1.393 0.0106 1.393 0.0106 +4CX C18 C19 SINGLE n 1.516 0.0200 1.516 0.0200 +4CX C15 C14 SINGLE y 1.385 0.0100 1.385 0.0100 +4CX C28 C3 SINGLE y 1.384 0.0100 1.384 0.0100 +4CX C28 C27 DOUBLE y 1.382 0.0100 1.382 0.0100 +4CX C25 C9 SINGLE y 1.391 0.0100 1.391 0.0100 +4CX C12 C11 DOUBLE y 1.398 0.0100 1.398 0.0100 +4CX C4 C3 DOUBLE y 1.384 0.0100 1.384 0.0100 +4CX C6 C27 SINGLE y 1.387 0.0116 1.387 0.0116 +4CX N1 C9 SINGLE n 1.414 0.0100 1.414 0.0100 +4CX C10 C9 DOUBLE y 1.389 0.0105 1.389 0.0105 +4CX C10 C11 SINGLE y 1.383 0.0100 1.383 0.0100 +4CX C4 C5 SINGLE y 1.382 0.0100 1.382 0.0100 +4CX N1 C8 SINGLE n 1.351 0.0100 1.351 0.0100 +4CX C5 C6 DOUBLE y 1.387 0.0116 1.387 0.0116 +4CX C6 C7 SINGLE n 1.510 0.0100 1.510 0.0100 +4CX C8 O3 DOUBLE n 1.223 0.0100 1.223 0.0100 +4CX C7 C8 SINGLE n 1.518 0.0100 1.518 0.0100 +4CX N1 H1 SINGLE n 1.013 0.0120 0.879 0.0200 +4CX C4 H2 SINGLE n 1.085 0.0150 0.937 0.0168 +4CX C5 H3 SINGLE n 1.085 0.0150 0.944 0.0143 +4CX C7 H4 SINGLE n 1.092 0.0100 0.980 0.0163 +4CX C7 H5 SINGLE n 1.092 0.0100 0.980 0.0163 +4CX C10 H6 SINGLE n 1.085 0.0150 0.942 0.0189 +4CX C15 H7 SINGLE n 1.085 0.0150 0.944 0.0143 +4CX C17 H8 SINGLE n 1.092 0.0100 0.978 0.0101 +4CX C17 H9 SINGLE n 1.092 0.0100 0.978 0.0101 +4CX C20 H10 SINGLE n 1.092 0.0100 0.972 0.0156 +4CX C20 H11 SINGLE n 1.092 0.0100 0.972 0.0156 +4CX C20 H12 SINGLE n 1.092 0.0100 0.972 0.0156 +4CX C22 H13 SINGLE n 1.085 0.0150 0.950 0.0200 +4CX C28 H14 SINGLE n 1.085 0.0150 0.937 0.0168 +4CX C18 H15 SINGLE n 1.092 0.0100 0.993 0.0200 +4CX C19 H16 SINGLE n 1.092 0.0100 0.972 0.0156 +4CX C19 H17 SINGLE n 1.092 0.0100 0.972 0.0156 +4CX C19 H18 SINGLE n 1.092 0.0100 0.972 0.0156 +4CX C14 H19 SINGLE n 1.085 0.0150 0.944 0.0150 +4CX C25 H20 SINGLE n 1.085 0.0150 0.941 0.0133 +4CX C11 H21 SINGLE n 1.085 0.0150 0.942 0.0119 +4CX C27 H22 SINGLE n 1.085 0.0150 0.944 0.0143 +4CX C2 H23 SINGLE n 1.092 0.0100 0.978 0.0156 +4CX C2 H24 SINGLE n 1.092 0.0100 0.978 0.0156 +4CX C1 H25 SINGLE n 1.092 0.0100 0.976 0.0140 +4CX C1 H26 SINGLE n 1.092 0.0100 0.976 0.0140 +4CX C1 H27 SINGLE n 1.092 0.0100 0.976 0.0140 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -168,121 +238,122 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -4CX C9 N1 C8 125.700 1.70 -4CX C9 N1 H1 115.328 1.69 -4CX C8 N1 H1 118.972 3.00 -4CX C3 C4 C5 119.287 1.50 -4CX C3 C4 H2 120.390 1.50 -4CX C5 C4 H2 120.326 1.50 -4CX C4 C5 C6 121.241 1.50 -4CX C4 C5 H3 119.313 1.50 -4CX C6 C5 H3 119.446 1.50 -4CX C27 C6 C5 117.900 1.50 -4CX C27 C6 C7 121.050 1.50 -4CX C5 C6 C7 121.050 1.50 -4CX C6 C7 C8 112.097 1.50 -4CX C6 C7 H4 109.288 1.50 -4CX C6 C7 H5 109.288 1.50 -4CX C8 C7 H4 109.174 1.50 -4CX C8 C7 H5 109.174 1.50 -4CX H4 C7 H5 108.049 1.50 -4CX N1 C8 O3 123.017 1.50 -4CX N1 C8 C7 115.363 1.82 -4CX O3 C8 C7 121.632 1.50 -4CX C9 C10 C11 120.086 1.50 -4CX C9 C10 H6 119.896 1.50 -4CX C11 C10 H6 120.018 1.50 -4CX C22 C13 C12 121.060 1.50 -4CX C22 C13 C14 117.902 1.50 -4CX C12 C13 C14 121.039 1.50 -4CX C16 C15 C14 121.205 1.50 -4CX C16 C15 H7 119.197 1.50 -4CX C14 C15 H7 119.598 1.50 -4CX C16 C17 C18 114.598 1.54 -4CX C16 C17 H8 108.736 1.50 -4CX C16 C17 H9 108.736 1.50 -4CX C18 C17 H8 108.467 1.50 -4CX C18 C17 H9 108.467 1.50 -4CX H8 C17 H9 107.709 1.50 -4CX C18 C20 H10 109.354 1.85 -4CX C18 C20 H11 109.354 1.85 -4CX C18 C20 H12 109.354 1.85 -4CX H10 C20 H11 109.411 1.50 -4CX H10 C20 H12 109.411 1.50 -4CX H11 C20 H12 109.411 1.50 -4CX C23 C21 C22 119.796 1.50 -4CX C23 C21 C16 120.084 1.54 -4CX C22 C21 C16 120.120 1.50 -4CX C21 C22 C13 120.364 1.50 -4CX C21 C22 H13 120.147 1.50 -4CX C13 C22 H13 119.489 1.50 -4CX C26 C24 C25 119.401 1.50 -4CX C26 C24 C12 121.514 1.50 -4CX C25 C24 C12 119.086 1.50 -4CX F2 C26 F1 105.974 1.50 -4CX F2 C26 F3 105.974 1.50 -4CX F2 C26 C24 112.915 1.50 -4CX F1 C26 F3 105.974 1.50 -4CX F1 C26 C24 112.915 1.50 -4CX F3 C26 C24 112.915 1.50 -4CX C3 C28 C27 119.287 1.50 -4CX C3 C28 H14 120.390 1.50 -4CX C27 C28 H14 120.326 1.50 -4CX C17 C18 C20 110.980 1.50 -4CX C17 C18 C19 110.980 1.50 -4CX C17 C18 H15 108.159 1.50 -4CX C20 C18 C19 110.724 1.50 -4CX C20 C18 H15 107.921 2.39 -4CX C19 C18 H15 107.921 2.39 -4CX C18 C19 H16 109.354 1.85 -4CX C18 C19 H17 109.354 1.85 -4CX C18 C19 H18 109.354 1.85 -4CX H16 C19 H17 109.411 1.50 -4CX H16 C19 H18 109.411 1.50 -4CX H17 C19 H18 109.411 1.50 -4CX C21 C16 C17 121.344 1.50 -4CX C21 C16 C15 118.850 1.50 -4CX C17 C16 C15 119.805 1.86 -4CX N2 C23 C21 177.968 1.50 -4CX C13 C14 C15 121.559 1.50 -4CX C13 C14 H19 119.228 1.50 -4CX C15 C14 H19 119.213 1.50 -4CX C24 C12 C13 121.671 2.06 -4CX C24 C12 C11 119.004 1.50 -4CX C13 C12 C11 119.325 1.50 -4CX C24 C25 C9 120.375 1.50 -4CX C24 C25 H20 119.567 1.50 -4CX C9 C25 H20 120.058 1.50 -4CX C12 C11 C10 122.050 1.50 -4CX C12 C11 H21 118.998 1.50 -4CX C10 C11 H21 118.951 1.50 -4CX C25 C9 N1 120.144 3.00 -4CX C25 C9 C10 119.399 1.50 -4CX N1 C9 C10 120.457 3.00 -4CX C28 C27 C6 121.241 1.50 -4CX C28 C27 H22 119.313 1.50 -4CX C6 C27 H22 119.446 1.50 -4CX S C3 C28 119.481 1.50 -4CX S C3 C4 119.481 1.50 -4CX C28 C3 C4 121.038 1.50 -4CX O2 S C2 108.280 1.50 -4CX O2 S O1 118.453 1.50 -4CX O2 S C3 108.186 1.50 -4CX C2 S O1 108.280 1.50 -4CX C2 S C3 104.781 1.50 -4CX O1 S C3 108.186 1.50 -4CX C1 C2 S 111.256 2.92 -4CX C1 C2 H23 109.321 1.50 -4CX C1 C2 H24 109.321 1.50 -4CX S C2 H23 108.132 1.86 -4CX S C2 H24 108.132 1.86 -4CX H23 C2 H24 108.426 1.50 -4CX C2 C1 H25 109.469 1.50 -4CX C2 C1 H26 109.469 1.50 -4CX C2 C1 H27 109.469 1.50 -4CX H25 C1 H26 109.451 1.50 -4CX H25 C1 H27 109.451 1.50 -4CX H26 C1 H27 109.451 1.50 +4CX C9 N1 C8 125.858 1.60 +4CX C9 N1 H1 116.020 3.00 +4CX C8 N1 H1 118.123 3.00 +4CX C3 C4 C5 119.239 1.50 +4CX C3 C4 H2 120.398 1.50 +4CX C5 C4 H2 120.359 1.50 +4CX C4 C5 C6 121.266 1.50 +4CX C4 C5 H3 119.293 1.50 +4CX C6 C5 H3 119.441 1.50 +4CX C27 C6 C5 117.959 1.50 +4CX C27 C6 C7 121.021 1.50 +4CX C5 C6 C7 121.021 1.50 +4CX C6 C7 C8 112.562 1.50 +4CX C6 C7 H4 109.234 1.50 +4CX C6 C7 H5 109.234 1.50 +4CX C8 C7 H4 109.047 1.50 +4CX C8 C7 H5 109.047 1.50 +4CX H4 C7 H5 107.963 1.50 +4CX N1 C8 O3 123.381 1.50 +4CX N1 C8 C7 114.600 1.50 +4CX O3 C8 C7 122.018 1.50 +4CX C9 C10 C11 120.368 1.50 +4CX C9 C10 H6 119.794 1.50 +4CX C11 C10 H6 119.837 1.50 +4CX C22 C13 C12 120.914 1.50 +4CX C22 C13 C14 117.940 1.50 +4CX C12 C13 C14 121.146 1.50 +4CX C16 C15 C14 121.200 1.50 +4CX C16 C15 H7 119.192 1.50 +4CX C14 C15 H7 119.609 1.50 +4CX C16 C17 C18 114.443 2.00 +4CX C16 C17 H8 108.619 1.50 +4CX C16 C17 H9 108.619 1.50 +4CX C18 C17 H8 108.503 1.50 +4CX C18 C17 H9 108.503 1.50 +4CX H8 C17 H9 107.823 1.50 +4CX C18 C20 H10 109.428 2.47 +4CX C18 C20 H11 109.428 2.47 +4CX C18 C20 H12 109.428 2.47 +4CX H10 C20 H11 109.390 1.50 +4CX H10 C20 H12 109.390 1.50 +4CX H11 C20 H12 109.390 1.50 +4CX C23 C21 C22 119.588 1.50 +4CX C23 C21 C16 119.958 1.81 +4CX C22 C21 C16 120.454 1.50 +4CX C21 C22 C13 120.379 1.50 +4CX C21 C22 H13 119.901 1.50 +4CX C13 C22 H13 119.721 1.50 +4CX C26 C24 C25 119.446 1.79 +4CX C26 C24 C12 121.348 1.50 +4CX C25 C24 C12 119.207 1.50 +4CX F2 C26 F1 105.767 3.00 +4CX F2 C26 F3 105.767 3.00 +4CX F2 C26 C24 112.768 1.50 +4CX F1 C26 F3 105.767 3.00 +4CX F1 C26 C24 112.768 1.50 +4CX F3 C26 C24 112.768 1.50 +4CX C3 C28 C27 119.239 1.50 +4CX C3 C28 H14 120.398 1.50 +4CX C27 C28 H14 120.359 1.50 +4CX C17 C18 C20 111.434 3.00 +4CX C17 C18 C19 111.434 3.00 +4CX C17 C18 H15 107.957 1.50 +4CX C20 C18 C19 110.337 3.00 +4CX C20 C18 H15 107.750 3.00 +4CX C19 C18 H15 107.750 3.00 +4CX C18 C19 H16 109.428 2.47 +4CX C18 C19 H17 109.428 2.47 +4CX C18 C19 H18 109.428 2.47 +4CX H16 C19 H17 109.390 1.50 +4CX H16 C19 H18 109.390 1.50 +4CX H17 C19 H18 109.390 1.50 +4CX C21 C16 C17 122.057 1.50 +4CX C21 C16 C15 118.500 1.50 +4CX C17 C16 C15 119.444 3.00 +4CX N2 C23 C21 180.000 3.00 +4CX C13 C14 C15 121.529 1.50 +4CX C13 C14 H19 119.247 1.50 +4CX C15 C14 H19 119.224 1.50 +4CX C24 C12 C13 122.341 3.00 +4CX C24 C12 C11 118.180 1.50 +4CX C13 C12 C11 119.479 1.91 +4CX C24 C25 C9 120.440 1.50 +4CX C24 C25 H20 119.526 1.50 +4CX C9 C25 H20 120.034 1.50 +4CX C12 C11 C10 122.189 1.50 +4CX C12 C11 H21 118.958 1.50 +4CX C10 C11 H21 118.853 1.50 +4CX C25 C9 N1 119.974 3.00 +4CX C25 C9 C10 119.616 1.50 +4CX N1 C9 C10 120.410 3.00 +4CX C28 C27 C6 121.266 1.50 +4CX C28 C27 H22 119.293 1.50 +4CX C6 C27 H22 119.441 1.50 +4CX S C3 C28 119.481 1.50 +4CX S C3 C4 119.481 1.50 +4CX C28 C3 C4 121.039 1.50 +4CX O2 S C2 108.138 2.90 +4CX O2 S O1 118.485 1.50 +4CX O2 S C3 108.266 1.50 +4CX C2 S O1 108.138 2.90 +4CX C2 S C3 105.135 2.65 +4CX O1 S C3 108.266 1.50 +4CX C1 C2 S 112.945 2.21 +4CX C1 C2 H23 109.342 1.50 +4CX C1 C2 H24 109.342 1.50 +4CX S C2 H23 108.327 2.23 +4CX S C2 H24 108.327 2.23 +4CX H23 C2 H24 108.427 1.60 +4CX C2 C1 H25 109.463 1.50 +4CX C2 C1 H26 109.463 1.50 +4CX C2 C1 H27 109.463 1.50 +4CX H25 C1 H26 109.433 2.27 +4CX H25 C1 H27 109.433 2.27 +4CX H26 C1 H27 109.433 2.27 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -293,38 +364,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -4CX sp2_sp2_5 C25 C9 N1 C8 180.000 5.0 2 -4CX sp2_sp2_11 O3 C8 N1 C9 0.000 5.0 2 -4CX sp3_sp3_28 C17 C18 C20 H10 180.000 10.0 3 -4CX const_27 C23 C21 C22 C13 180.000 10.0 2 -4CX const_32 C17 C16 C21 C23 0.000 10.0 2 -4CX other_tor_1 N2 C23 C21 C22 90.000 10.0 1 -4CX sp2_sp3_1 C25 C24 C26 F2 150.000 10.0 6 -4CX const_16 C13 C12 C24 C26 0.000 10.0 2 -4CX const_11 C26 C24 C25 C9 180.000 10.0 2 -4CX const_49 C6 C27 C28 C3 0.000 10.0 2 -4CX const_46 C27 C28 C3 S 180.000 10.0 2 -4CX sp3_sp3_40 C17 C18 C19 H16 60.000 10.0 3 -4CX const_69 C3 C4 C5 C6 0.000 10.0 2 -4CX const_43 S C3 C4 C5 180.000 10.0 2 -4CX const_17 C10 C11 C12 C24 0.000 10.0 2 -4CX const_sp2_sp2_6 C24 C25 C9 N1 180.000 5.0 2 -4CX const_58 C4 C5 C6 C7 180.000 10.0 2 -4CX sp2_sp3_14 C28 C3 S O2 -90.000 10.0 6 -4CX sp3_sp3_19 C1 C2 S O2 180.000 10.0 3 -4CX sp3_sp3_1 H25 C1 C2 S 180.000 10.0 3 -4CX const_54 C28 C27 C6 C7 180.000 10.0 2 -4CX sp2_sp3_20 C27 C6 C7 C8 -90.000 10.0 6 -4CX sp2_sp3_26 N1 C8 C7 C6 120.000 10.0 6 -4CX const_65 C9 C10 C11 C12 0.000 10.0 2 -4CX const_sp2_sp2_2 C11 C10 C9 N1 180.000 5.0 2 -4CX const_23 C12 C13 C22 C21 180.000 10.0 2 -4CX const_61 C22 C13 C14 C15 0.000 10.0 2 -4CX sp2_sp2_1 C24 C12 C13 C22 180.000 5.0 2 -4CX const_34 C14 C15 C16 C17 180.000 10.0 2 -4CX const_37 C13 C14 C15 C16 0.000 10.0 2 -4CX sp3_sp3_11 C16 C17 C18 C20 -60.000 10.0 3 -4CX sp2_sp3_8 C21 C16 C17 C18 -90.000 10.0 6 +4CX sp2_sp2_1 C25 C9 N1 C8 180.000 5.0 2 +4CX sp2_sp2_2 O3 C8 N1 C9 0.000 5.0 2 +4CX sp3_sp3_1 C17 C18 C20 H10 180.000 10.0 3 +4CX const_0 C23 C21 C22 C13 180.000 0.0 1 +4CX const_1 C17 C16 C21 C23 0.000 0.0 1 +4CX sp2_sp3_1 C25 C24 C26 F2 150.000 20.0 6 +4CX const_2 C13 C12 C24 C26 0.000 0.0 1 +4CX const_3 C26 C24 C25 C9 180.000 0.0 1 +4CX const_4 C6 C27 C28 C3 0.000 0.0 1 +4CX const_5 C27 C28 C3 S 180.000 0.0 1 +4CX sp3_sp3_2 C17 C18 C19 H16 60.000 10.0 3 +4CX const_6 C3 C4 C5 C6 0.000 0.0 1 +4CX const_7 S C3 C4 C5 180.000 0.0 1 +4CX const_8 C10 C11 C12 C24 0.000 0.0 1 +4CX const_9 C24 C25 C9 N1 180.000 0.0 1 +4CX const_10 C4 C5 C6 C7 180.000 0.0 1 +4CX sp2_sp3_2 C28 C3 S O2 -90.000 20.0 6 +4CX sp3_sp3_3 C1 C2 S O2 180.000 10.0 3 +4CX sp3_sp3_4 H25 C1 C2 S 180.000 10.0 3 +4CX const_11 C28 C27 C6 C7 180.000 0.0 1 +4CX sp2_sp3_3 C27 C6 C7 C8 -90.000 20.0 6 +4CX sp2_sp3_4 N1 C8 C7 C6 120.000 20.0 6 +4CX const_12 C9 C10 C11 C12 0.000 0.0 1 +4CX const_13 C11 C10 C9 N1 180.000 0.0 1 +4CX const_14 C12 C13 C22 C21 180.000 0.0 1 +4CX const_15 C22 C13 C14 C15 0.000 0.0 1 +4CX sp2_sp2_3 C24 C12 C13 C22 180.000 5.0 2 +4CX const_16 C14 C15 C16 C17 180.000 0.0 1 +4CX const_17 C13 C14 C15 C16 0.000 0.0 1 +4CX sp3_sp3_5 C16 C17 C18 C20 -60.000 10.0 3 +4CX sp2_sp3_5 C21 C16 C17 C18 -90.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -333,77 +404,104 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -4CX chir_1 C26 F2 F1 F3 both -4CX chir_2 C18 C17 C20 C19 both -4CX chir_3 S O2 O1 C3 both +4CX chir_1 C26 F2 F1 F3 both +4CX chir_2 C18 C17 C20 C19 both +4CX chir_3 S O2 O1 C3 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -4CX plan-1 C12 0.020 -4CX plan-1 C13 0.020 -4CX plan-1 C14 0.020 -4CX plan-1 C15 0.020 -4CX plan-1 C16 0.020 -4CX plan-1 C17 0.020 -4CX plan-1 C21 0.020 -4CX plan-1 C22 0.020 -4CX plan-1 C23 0.020 -4CX plan-1 H13 0.020 -4CX plan-1 H19 0.020 -4CX plan-1 H7 0.020 -4CX plan-2 C10 0.020 -4CX plan-2 C11 0.020 -4CX plan-2 C12 0.020 -4CX plan-2 C13 0.020 -4CX plan-2 C24 0.020 -4CX plan-2 C25 0.020 -4CX plan-2 C26 0.020 -4CX plan-2 C9 0.020 -4CX plan-2 H20 0.020 -4CX plan-2 H21 0.020 -4CX plan-2 H6 0.020 -4CX plan-2 N1 0.020 -4CX plan-3 C27 0.020 -4CX plan-3 C28 0.020 -4CX plan-3 C3 0.020 -4CX plan-3 C4 0.020 -4CX plan-3 C5 0.020 -4CX plan-3 C6 0.020 -4CX plan-3 C7 0.020 -4CX plan-3 H14 0.020 -4CX plan-3 H2 0.020 -4CX plan-3 H22 0.020 -4CX plan-3 H3 0.020 -4CX plan-3 S 0.020 -4CX plan-4 C8 0.020 -4CX plan-4 C9 0.020 -4CX plan-4 H1 0.020 -4CX plan-4 N1 0.020 -4CX plan-5 C7 0.020 -4CX plan-5 C8 0.020 -4CX plan-5 N1 0.020 -4CX plan-5 O3 0.020 +4CX plan-1 C12 0.020 +4CX plan-1 C13 0.020 +4CX plan-1 C14 0.020 +4CX plan-1 C15 0.020 +4CX plan-1 C16 0.020 +4CX plan-1 C17 0.020 +4CX plan-1 C21 0.020 +4CX plan-1 C22 0.020 +4CX plan-1 C23 0.020 +4CX plan-1 H13 0.020 +4CX plan-1 H19 0.020 +4CX plan-1 H7 0.020 +4CX plan-2 C10 0.020 +4CX plan-2 C11 0.020 +4CX plan-2 C12 0.020 +4CX plan-2 C13 0.020 +4CX plan-2 C24 0.020 +4CX plan-2 C25 0.020 +4CX plan-2 C26 0.020 +4CX plan-2 C9 0.020 +4CX plan-2 H20 0.020 +4CX plan-2 H21 0.020 +4CX plan-2 H6 0.020 +4CX plan-2 N1 0.020 +4CX plan-3 C27 0.020 +4CX plan-3 C28 0.020 +4CX plan-3 C3 0.020 +4CX plan-3 C4 0.020 +4CX plan-3 C5 0.020 +4CX plan-3 C6 0.020 +4CX plan-3 C7 0.020 +4CX plan-3 H14 0.020 +4CX plan-3 H2 0.020 +4CX plan-3 H22 0.020 +4CX plan-3 H3 0.020 +4CX plan-3 S 0.020 +4CX plan-4 C8 0.020 +4CX plan-4 C9 0.020 +4CX plan-4 H1 0.020 +4CX plan-4 N1 0.020 +4CX plan-5 C7 0.020 +4CX plan-5 C8 0.020 +4CX plan-5 N1 0.020 +4CX plan-5 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +4CX ring-1 C13 YES +4CX ring-1 C15 YES +4CX ring-1 C21 YES +4CX ring-1 C22 YES +4CX ring-1 C16 YES +4CX ring-1 C14 YES +4CX ring-2 C10 YES +4CX ring-2 C24 YES +4CX ring-2 C12 YES +4CX ring-2 C25 YES +4CX ring-2 C11 YES +4CX ring-2 C9 YES +4CX ring-3 C4 YES +4CX ring-3 C5 YES +4CX ring-3 C6 YES +4CX ring-3 C28 YES +4CX ring-3 C27 YES +4CX ring-3 C3 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -4CX SMILES ACDLabs 12.01 N(C(Cc1ccc(cc1)S(=O)(=O)CC)=O)c3ccc(c2ccc(CC(C)C)c(c2)C#N)c(c3)C(F)(F)F -4CX InChI InChI 1.03 InChI=1S/C28H27F3N2O3S/c1-4-37(35,36)24-10-5-19(6-11-24)14-27(34)33-23-9-12-25(26(16-23)28(29,30)31)21-8-7-20(13-18(2)3)22(15-21)17-32/h5-12,15-16,18H,4,13-14H2,1-3H3,(H,33,34) -4CX InChIKey InChI 1.03 IDDOTRDVQFMFJR-UHFFFAOYSA-N -4CX SMILES_CANONICAL CACTVS 3.385 CC[S](=O)(=O)c1ccc(CC(=O)Nc2ccc(c3ccc(CC(C)C)c(c3)C#N)c(c2)C(F)(F)F)cc1 -4CX SMILES CACTVS 3.385 CC[S](=O)(=O)c1ccc(CC(=O)Nc2ccc(c3ccc(CC(C)C)c(c3)C#N)c(c2)C(F)(F)F)cc1 -4CX SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2ccc(c(c2)C(F)(F)F)c3ccc(c(c3)C#N)CC(C)C -4CX SMILES "OpenEye OEToolkits" 1.9.2 CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2ccc(c(c2)C(F)(F)F)c3ccc(c(c3)C#N)CC(C)C +4CX SMILES ACDLabs 12.01 "N(C(Cc1ccc(cc1)S(=O)(=O)CC)=O)c3ccc(c2ccc(CC(C)C)c(c2)C#N)c(c3)C(F)(F)F" +4CX InChI InChI 1.03 "InChI=1S/C28H27F3N2O3S/c1-4-37(35,36)24-10-5-19(6-11-24)14-27(34)33-23-9-12-25(26(16-23)28(29,30)31)21-8-7-20(13-18(2)3)22(15-21)17-32/h5-12,15-16,18H,4,13-14H2,1-3H3,(H,33,34)" +4CX InChIKey InChI 1.03 IDDOTRDVQFMFJR-UHFFFAOYSA-N +4CX SMILES_CANONICAL CACTVS 3.385 "CC[S](=O)(=O)c1ccc(CC(=O)Nc2ccc(c3ccc(CC(C)C)c(c3)C#N)c(c2)C(F)(F)F)cc1" +4CX SMILES CACTVS 3.385 "CC[S](=O)(=O)c1ccc(CC(=O)Nc2ccc(c3ccc(CC(C)C)c(c3)C#N)c(c2)C(F)(F)F)cc1" +4CX SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2ccc(c(c2)C(F)(F)F)c3ccc(c(c3)C#N)CC(C)C" +4CX SMILES "OpenEye OEToolkits" 1.9.2 "CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2ccc(c(c2)C(F)(F)F)c3ccc(c(c3)C#N)CC(C)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -4CX acedrg 243 "dictionary generator" -4CX acedrg_database 11 "data source" -4CX rdkit 2017.03.2 "Chemoinformatics tool" -4CX refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4CX acedrg 326 "dictionary generator" +4CX acedrg_database 12 "data source" +4CX rdkit 2023.03.3 "Chemoinformatics tool" +4CX servalcat 0.4.120 'optimization tool' diff --git a/4/4CY.cif b/4/4CY.cif index 03303eb15..4c704f86a 100644 --- a/4/4CY.cif +++ b/4/4CY.cif @@ -20,52 +20,75 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -4CY C C C C 0 65.299 17.021 26.437 -4CY N N N NT3 1 64.143 15.292 27.756 -4CY O O O O 0 65.571 16.224 25.517 -4CY CA CA C CH1 0 65.100 16.429 27.839 -4CY CB CB C CH2 0 66.447 15.964 28.408 -4CY CCS CCS C CSP 0 67.300 16.952 31.477 -4CY SD SD S S2 0 66.865 18.042 30.247 -4CY CG CG C CH2 0 67.396 17.089 28.793 -4CY NSC NSC N NSP 0 67.589 16.241 32.333 -4CY OXT OXT O OC -1 65.175 18.256 26.319 -4CY H HN H H 0 64.014 14.933 28.583 -4CY H2 HNXT H H 0 64.471 14.647 27.203 -4CY H3 H1 H H 0 63.342 15.580 27.433 -4CY HA H8 H H 0 64.710 17.120 28.421 -4CY HB HB H H 0 66.886 15.395 27.744 -4CY HBA HBA H H 0 66.275 15.414 29.199 -4CY HG HG H H 0 67.497 17.704 28.037 -4CY HGA HGA H H 0 68.280 16.706 28.982 +4CY C C C C 0 -1.229 0.587 1.363 +4CY N N N NT3 1 -2.027 0.563 -0.978 +4CY O O O O 0 -1.365 -0.140 2.373 +4CY CA CA C CH1 0 -1.133 -0.124 -0.002 +4CY CB CB C CH2 0 0.326 -0.147 -0.494 +4CY CCS CCS C CSP 0 3.536 0.124 0.340 +4CY SD SD S S2 0 2.919 -1.211 -0.485 +4CY CG CG C CH2 0 1.213 -1.201 0.148 +4CY NSC NSC N NSP 0 3.951 1.021 0.894 +4CY OXT OXT O OC -1 -1.165 1.840 1.373 +4CY H H H H 0 -2.002 0.158 -1.784 +4CY H2 H2 H H 0 -1.793 1.429 -1.076 +4CY H3 H3 H H 0 -2.877 0.532 -0.676 +4CY HA HA H H 0 -1.461 -1.054 0.105 +4CY HB HB H H 0 0.722 0.736 -0.334 +4CY HBA HBA H H 0 0.321 -0.294 -1.464 +4CY HG HG H H 0 0.826 -2.090 -0.005 +4CY HGA HGA H H 0 1.248 -1.050 1.118 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4CY C C(CCHN)(O)2 +4CY N N(CCCH)(H)3 +4CY O O(CCO) +4CY CA C(CCHH)(NH3)(COO)(H) +4CY CB C(CCHN)(CHHS)(H)2 +4CY CCS C(SC)(N) +4CY SD S(CCHH)(CN) +4CY CG C(CCHH)(SC)(H)2 +4CY NSC N(CS) +4CY OXT O(CCO) +4CY H H(NCHH) +4CY H2 H(NCHH) +4CY H3 H(NCHH) +4CY HA H(CCCN) +4CY HB H(CCCH) +4CY HBA H(CCCH) +4CY HG H(CCHS) +4CY HGA H(CCHS) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -4CY C CA SINGLE n 1.533 0.0100 1.533 0.0100 -4CY C O DOUBLE n 1.247 0.0187 1.247 0.0187 -4CY N CA SINGLE n 1.488 0.0100 1.488 0.0100 -4CY CA CB SINGLE n 1.532 0.0100 1.532 0.0100 -4CY CB CG SINGLE n 1.515 0.0183 1.515 0.0183 -4CY CCS NSC TRIPLE n 1.149 0.0200 1.149 0.0200 -4CY CCS SD SINGLE n 1.701 0.0200 1.701 0.0200 -4CY SD CG SINGLE n 1.817 0.0100 1.817 0.0100 -4CY C OXT SINGLE n 1.247 0.0187 1.247 0.0187 -4CY N H SINGLE n 1.036 0.0160 0.911 0.0200 -4CY N H2 SINGLE n 1.036 0.0160 0.911 0.0200 -4CY N H3 SINGLE n 1.036 0.0160 0.911 0.0200 -4CY CA HA SINGLE n 1.089 0.0100 0.985 0.0200 -4CY CB HB SINGLE n 1.089 0.0100 0.978 0.0200 -4CY CB HBA SINGLE n 1.089 0.0100 0.978 0.0200 -4CY CG HG SINGLE n 1.089 0.0100 0.981 0.0167 -4CY CG HGA SINGLE n 1.089 0.0100 0.981 0.0167 +4CY C CA SINGLE n 1.538 0.0113 1.538 0.0113 +4CY C O DOUBLE n 1.251 0.0183 1.251 0.0183 +4CY N CA SINGLE n 1.487 0.0100 1.487 0.0100 +4CY CA CB SINGLE n 1.533 0.0100 1.533 0.0100 +4CY CB CG SINGLE n 1.513 0.0153 1.513 0.0153 +4CY CCS NSC TRIPLE n 1.133 0.0200 1.133 0.0200 +4CY CCS SD SINGLE n 1.686 0.0174 1.686 0.0174 +4CY SD CG SINGLE n 1.820 0.0100 1.820 0.0100 +4CY C OXT SINGLE n 1.251 0.0183 1.251 0.0183 +4CY N H SINGLE n 1.018 0.0520 0.902 0.0102 +4CY N H2 SINGLE n 1.018 0.0520 0.902 0.0102 +4CY N H3 SINGLE n 1.018 0.0520 0.902 0.0102 +4CY CA HA SINGLE n 1.092 0.0100 0.991 0.0200 +4CY CB HB SINGLE n 1.092 0.0100 0.981 0.0141 +4CY CB HBA SINGLE n 1.092 0.0100 0.981 0.0141 +4CY CG HG SINGLE n 1.092 0.0100 0.981 0.0174 +4CY CG HGA SINGLE n 1.092 0.0100 0.981 0.0174 loop_ _chem_comp_angle.comp_id @@ -74,35 +97,35 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -4CY CA C O 117.124 1.50 -4CY CA C OXT 117.124 1.50 -4CY O C OXT 125.752 1.50 -4CY CA N H 110.062 1.93 -4CY CA N H2 110.062 1.93 -4CY CA N H3 110.062 1.93 -4CY H N H2 109.028 2.41 -4CY H N H3 109.028 2.41 -4CY H2 N H3 109.028 2.41 -4CY C CA N 109.241 1.50 -4CY C CA CB 109.344 1.50 -4CY C CA HA 108.824 1.50 -4CY N CA CB 110.906 1.50 -4CY N CA HA 108.487 1.50 -4CY CB CA HA 109.670 1.50 -4CY CA CB CG 113.476 1.50 -4CY CA CB HB 108.666 1.50 -4CY CA CB HBA 108.666 1.50 -4CY CG CB HB 108.955 1.50 -4CY CG CB HBA 108.955 1.50 -4CY HB CB HBA 107.698 1.50 -4CY NSC CCS SD 178.076 1.50 -4CY CCS SD CG 99.569 1.56 -4CY CB CG SD 113.756 1.50 -4CY CB CG HG 109.206 1.50 -4CY CB CG HGA 109.206 1.50 -4CY SD CG HG 108.775 1.50 -4CY SD CG HGA 108.775 1.50 -4CY HG CG HGA 107.939 1.50 +4CY CA C O 117.148 1.60 +4CY CA C OXT 117.148 1.60 +4CY O C OXT 125.704 1.50 +4CY CA N H 109.990 3.00 +4CY CA N H2 109.990 3.00 +4CY CA N H3 109.990 3.00 +4CY H N H2 109.032 3.00 +4CY H N H3 109.032 3.00 +4CY H2 N H3 109.032 3.00 +4CY C CA N 109.258 1.50 +4CY C CA CB 109.608 2.17 +4CY C CA HA 108.774 1.79 +4CY N CA CB 110.970 1.50 +4CY N CA HA 108.387 1.58 +4CY CB CA HA 109.550 1.56 +4CY CA CB CG 113.978 1.60 +4CY CA CB HB 108.606 1.50 +4CY CA CB HBA 108.606 1.50 +4CY CG CB HB 108.930 1.50 +4CY CG CB HBA 108.930 1.50 +4CY HB CB HBA 107.726 1.50 +4CY NSC CCS SD 180.000 3.00 +4CY CCS SD CG 99.710 1.50 +4CY CB CG SD 113.971 1.50 +4CY CB CG HG 109.287 1.50 +4CY CB CG HGA 109.287 1.50 +4CY SD CG HG 108.303 1.86 +4CY SD CG HGA 108.303 1.86 +4CY HG CG HGA 107.881 1.50 loop_ _chem_comp_tor.comp_id @@ -114,11 +137,11 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -4CY sp2_sp3_1 O C CA N 0.000 10.0 6 -4CY sp3_sp3_1 C CA N H 180.000 10.0 3 -4CY sp3_sp3_10 C CA CB CG 180.000 10.0 3 -4CY sp3_sp3_19 CA CB CG SD 180.000 10.0 3 -4CY sp3_sp3_28 CB CG SD CCS 180.000 10.0 3 +4CY chi1 N CA CB CG -60.000 10.0 3 +4CY chi2 CA CB CG SD 180.000 10.0 3 +4CY sp3_sp3_1 C CA N H 180.000 10.0 3 +4CY sp3_sp3_2 CB CG SD CCS 180.000 10.0 3 +4CY sp2_sp3_1 O C CA N 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -146,20 +169,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -4CY SMILES ACDLabs 12.01 N#CSCCC(C(=O)O)N -4CY SMILES_CANONICAL CACTVS 3.370 N[C@@H](CCSC#N)C(O)=O -4CY SMILES CACTVS 3.370 N[CH](CCSC#N)C(O)=O -4CY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 C(CSC#N)[C@@H](C(=O)O)N -4CY SMILES "OpenEye OEToolkits" 1.7.0 C(CSC#N)C(C(=O)O)N -4CY InChI InChI 1.03 InChI=1S/C5H8N2O2S/c6-3-10-2-1-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1 +4CY SMILES ACDLabs 12.01 "N#CSCCC(C(=O)O)N" +4CY SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CCSC#N)C(O)=O" +4CY SMILES CACTVS 3.370 "N[CH](CCSC#N)C(O)=O" +4CY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(CSC#N)[C@@H](C(=O)O)N" +4CY SMILES "OpenEye OEToolkits" 1.7.0 "C(CSC#N)C(C(=O)O)N" +4CY InChI InChI 1.03 "InChI=1S/C5H8N2O2S/c6-3-10-2-1-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1" 4CY InChIKey InChI 1.03 JTTFTTBDRWNNMW-BYPYZUCNSA-N loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -4CY acedrg 243 "dictionary generator" -4CY acedrg_database 11 "data source" -4CY rdkit 2017.03.2 "Chemoinformatics tool" -4CY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4CY acedrg 326 "dictionary generator" +4CY acedrg_database 12 "data source" +4CY rdkit 2023.03.3 "Chemoinformatics tool" +4CY servalcat 0.4.120 'optimization tool' diff --git a/4/4DS.cif b/4/4DS.cif index ef3340d4a..7a2b0af92 100644 --- a/4/4DS.cif +++ b/4/4DS.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,106 +7,151 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -4DS 4DS "4,4'-Diisothiocyano-2,2'-stilbenedisulfonic acid" NON-POLYMER 38 28 . -# +4DS 4DS "4,4'-Diisothiocyano-2,2'-stilbenedisulfonic acid" NON-POLYMER 38 28 . + data_comp_4DS -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -4DS OAA O OH1 0 -29.355 -48.768 1.801 -4DS SAB S S3 0 -28.759 -50.071 2.173 -4DS OAC O O 0 -29.315 -50.504 3.428 -4DS OAD O O 0 -27.325 -49.961 2.217 -4DS CAE C CR6 0 -29.209 -51.197 0.896 -4DS CAF C CR16 0 -29.981 -52.311 1.228 -4DS CAG C CR6 0 -30.365 -53.231 0.257 -4DS CAH C CR16 0 -29.966 -53.035 -1.063 -4DS CAI C CR16 0 -29.201 -51.937 -1.411 -4DS CAJ C CR6 0 -28.807 -50.996 -0.443 -4DS CAK C C1 0 -27.991 -49.847 -0.868 -4DS CAL C C1 0 -26.825 -49.923 -1.498 -4DS CAM C CR6 0 -26.012 -48.776 -1.932 -4DS CAN C CR6 0 -25.635 -48.570 -3.278 -4DS CAO C CR16 0 -24.865 -47.458 -3.622 -4DS CAP C CR6 0 -24.454 -46.547 -2.651 -4DS CAQ C CR16 0 -24.825 -46.749 -1.326 -4DS CAR C CR16 0 -25.590 -47.844 -0.968 -4DS NAS N N 0 -23.674 -45.416 -2.997 -4DS CAT C CSP 0 -22.781 -45.285 -3.958 -4DS SAU S S1 0 -21.795 -45.087 -5.183 -4DS SAV S S3 0 -26.120 -49.684 -4.554 -4DS OAW O OH1 0 -25.546 -51.003 -4.194 -4DS OAX O O 0 -25.569 -49.258 -5.814 -4DS OAY O O 0 -27.556 -49.766 -4.581 -4DS NAZ N N 0 -31.145 -54.354 0.629 -4DS CBA C CSP 0 -31.997 -55.061 -0.087 -4DS SBB S S1 0 -32.941 -55.984 -0.962 -4DS HOA H H 0 -30.251 -48.879 1.620 -4DS HAF H H 0 -30.252 -52.451 2.118 -4DS HAH H H 0 -30.221 -53.655 -1.723 -4DS HAI H H 0 -28.939 -51.815 -2.306 -4DS HAK H H 0 -28.323 -48.980 -0.682 -4DS HAL H H 0 -26.490 -50.791 -1.679 -4DS HAO H H 0 -24.614 -47.317 -4.516 -4DS HAQ H H 0 -24.550 -46.133 -0.670 -4DS HAR H H 0 -25.833 -47.970 -0.068 -4DS HOW H H 0 -24.644 -50.913 -4.031 +4DS OAA OAA O OH1 0 -29.252 -48.824 1.962 +4DS SAB SAB S S3 0 -28.847 -50.196 2.367 +4DS OAC OAC O O 0 -29.613 -50.541 3.537 +4DS OAD OAD O O 0 -27.430 -50.260 2.615 +4DS CAE CAE C CR6 0 -29.251 -51.283 1.005 +4DS CAF CAF C CR16 0 -30.155 -52.313 1.271 +4DS CAG CAG C CR6 0 -30.535 -53.216 0.272 +4DS CAH CAH C CR16 0 -29.995 -53.073 -0.998 +4DS CAI CAI C CR16 0 -29.103 -52.057 -1.258 +4DS CAJ CAJ C CR6 0 -28.688 -51.120 -0.287 +4DS CAK CAK C C1 0 -27.726 -50.045 -0.612 +4DS CAL CAL C C1 0 -27.091 -49.718 -1.773 +4DS CAM CAM C CR6 0 -26.134 -48.643 -2.108 +4DS CAN CAN C CR6 0 -25.582 -48.482 -3.404 +4DS CAO CAO C CR16 0 -24.681 -47.453 -3.683 +4DS CAP CAP C CR6 0 -24.295 -46.546 -2.685 +4DS CAQ CAQ C CR16 0 -24.823 -46.688 -1.414 +4DS CAR CAR C CR16 0 -25.712 -47.704 -1.142 +4DS NAS NAS N N20 0 -23.388 -45.488 -2.911 +4DS CAT CAT C CSP 0 -22.810 -45.157 -3.883 +4DS SAU SAU S S1 0 -22.014 -44.701 -5.224 +4DS SAV SAV S S3 0 -25.997 -49.574 -4.760 +4DS OAW OAW O OH1 0 -25.584 -50.944 -4.356 +4DS OAX OAX O O 0 -25.245 -49.230 -5.939 +4DS OAY OAY O O 0 -27.416 -49.514 -4.995 +4DS NAZ NAZ N N20 0 -31.455 -54.233 0.612 +4DS CBA CBA C CSP 0 -31.926 -55.100 -0.031 +4DS SBB SBB S S1 0 -32.576 -56.295 -0.919 +4DS HOA HOA H H 0 -29.063 -48.289 2.571 +4DS HAF HAF H H 0 -30.518 -52.406 2.131 +4DS HAH HAH H H 0 -30.238 -53.671 -1.684 +4DS HAI HAI H H 0 -28.755 -51.987 -2.128 +4DS HAK HAK H H 0 -27.490 -49.474 0.087 +4DS HAL HAL H H 0 -27.324 -50.295 -2.468 +4DS HAO HAO H H 0 -24.328 -47.364 -4.547 +4DS HAQ HAQ H H 0 -24.572 -46.086 -0.735 +4DS HAR HAR H H 0 -26.052 -47.772 -0.269 +4DS HOW HOW H H 0 -25.750 -51.477 -4.974 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4DS OAA O(SC[6a]OO)(H) +4DS SAB S(C[6a]C[6a]2)(OH)(O)2 +4DS OAC O(SC[6a]OO) +4DS OAD O(SC[6a]OO) +4DS CAE C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3){1|C<3>,1|H<1>,1|N<2>} +4DS CAF C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +4DS CAG C[6a](C[6a]C[6a]H)2(NC){1|C<3>,1|H<1>,1|S<4>} +4DS CAH C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +4DS CAI C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|N<2>,1|S<4>} +4DS CAJ C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCH){1|C<3>,2|H<1>} +4DS CAK C(C[6a]C[6a]2)(CC[6a]H)(H) +4DS CAL C(C[6a]C[6a]2)(CC[6a]H)(H) +4DS CAM C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCH){1|C<3>,2|H<1>} +4DS CAN C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SO3){1|C<3>,1|H<1>,1|N<2>} +4DS CAO C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +4DS CAP C[6a](C[6a]C[6a]H)2(NC){1|C<3>,1|H<1>,1|S<4>} +4DS CAQ C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +4DS CAR C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|N<2>,1|S<4>} +4DS NAS N(C[6a]C[6a]2)(CS) +4DS CAT C(NC[6a])(S) +4DS SAU S(CN) +4DS SAV S(C[6a]C[6a]2)(OH)(O)2 +4DS OAW O(SC[6a]OO)(H) +4DS OAX O(SC[6a]OO) +4DS OAY O(SC[6a]OO) +4DS NAZ N(C[6a]C[6a]2)(CS) +4DS CBA C(NC[6a])(S) +4DS SBB S(CN) +4DS HOA H(OS) +4DS HAF H(C[6a]C[6a]2) +4DS HAH H(C[6a]C[6a]2) +4DS HAI H(C[6a]C[6a]2) +4DS HAK H(CC[6a]C) +4DS HAL H(CC[6a]C) +4DS HAO H(C[6a]C[6a]2) +4DS HAQ H(C[6a]C[6a]2) +4DS HAR H(C[6a]C[6a]2) +4DS HOW H(OS) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -4DS OAA SAB SINGLE n 1.482 0.0200 1.482 0.0200 -4DS SAB CAE SINGLE n 1.756 0.0116 1.756 0.0116 -4DS SAB OAD DOUBLE n 1.440 0.0100 1.440 0.0100 -4DS SAB OAC DOUBLE n 1.440 0.0100 1.440 0.0100 -4DS CAE CAJ DOUBLE y 1.406 0.0100 1.406 0.0100 -4DS CAE CAF SINGLE y 1.389 0.0107 1.389 0.0107 -4DS CAF CAG DOUBLE y 1.388 0.0102 1.388 0.0102 -4DS CAG CAH SINGLE y 1.388 0.0100 1.388 0.0100 -4DS CAG NAZ SINGLE n 1.411 0.0194 1.411 0.0194 -4DS CAH CAI DOUBLE y 1.380 0.0103 1.380 0.0103 -4DS CAI CAJ SINGLE y 1.400 0.0131 1.400 0.0131 -4DS CAJ CAK SINGLE n 1.471 0.0100 1.471 0.0100 -4DS CAK CAL DOUBLE n 1.326 0.0177 1.326 0.0177 -4DS CAL CAM SINGLE n 1.471 0.0100 1.471 0.0100 -4DS CAM CAN DOUBLE y 1.406 0.0100 1.406 0.0100 -4DS CAM CAR SINGLE y 1.400 0.0131 1.400 0.0131 -4DS CAN SAV SINGLE n 1.756 0.0116 1.756 0.0116 -4DS CAN CAO SINGLE y 1.389 0.0107 1.389 0.0107 -4DS CAO CAP DOUBLE y 1.388 0.0102 1.388 0.0102 -4DS CAP NAS SINGLE n 1.411 0.0194 1.411 0.0194 -4DS CAP CAQ SINGLE y 1.388 0.0100 1.388 0.0100 -4DS CAQ CAR DOUBLE y 1.380 0.0103 1.380 0.0103 -4DS NAS CAT DOUBLE n 1.315 0.0200 1.315 0.0200 -4DS CAT SAU DOUBLE n 1.584 0.0200 1.584 0.0200 -4DS SAV OAX DOUBLE n 1.440 0.0100 1.440 0.0100 -4DS SAV OAW SINGLE n 1.482 0.0200 1.482 0.0200 -4DS SAV OAY DOUBLE n 1.440 0.0100 1.440 0.0100 -4DS NAZ CBA DOUBLE n 1.315 0.0200 1.315 0.0200 -4DS CBA SBB DOUBLE n 1.584 0.0200 1.584 0.0200 -4DS OAA HOA SINGLE n 0.970 0.0120 0.921 0.0200 -4DS CAF HAF SINGLE n 1.082 0.0130 0.942 0.0177 -4DS CAH HAH SINGLE n 1.082 0.0130 0.941 0.0200 -4DS CAI HAI SINGLE n 1.082 0.0130 0.941 0.0168 -4DS CAK HAK SINGLE n 1.082 0.0130 0.948 0.0200 -4DS CAL HAL SINGLE n 1.082 0.0130 0.948 0.0200 -4DS CAO HAO SINGLE n 1.082 0.0130 0.942 0.0177 -4DS CAQ HAQ SINGLE n 1.082 0.0130 0.941 0.0200 -4DS CAR HAR SINGLE n 1.082 0.0130 0.941 0.0168 -4DS OAW HOW SINGLE n 0.970 0.0120 0.921 0.0200 +4DS OAA SAB SINGLE n 1.488 0.0200 1.488 0.0200 +4DS SAB CAE SINGLE n 1.782 0.0101 1.782 0.0101 +4DS SAB OAD DOUBLE n 1.440 0.0100 1.440 0.0100 +4DS SAB OAC DOUBLE n 1.440 0.0100 1.440 0.0100 +4DS CAE CAJ DOUBLE y 1.407 0.0106 1.407 0.0106 +4DS CAE CAF SINGLE y 1.387 0.0149 1.387 0.0149 +4DS CAF CAG DOUBLE y 1.402 0.0100 1.402 0.0100 +4DS CAG CAH SINGLE y 1.388 0.0115 1.388 0.0115 +4DS CAG NAZ SINGLE n 1.399 0.0187 1.399 0.0187 +4DS CAH CAI DOUBLE y 1.379 0.0100 1.379 0.0100 +4DS CAI CAJ SINGLE y 1.405 0.0107 1.405 0.0107 +4DS CAJ CAK SINGLE n 1.468 0.0100 1.468 0.0100 +4DS CAK CAL DOUBLE n 1.325 0.0200 1.325 0.0200 +4DS CAL CAM SINGLE n 1.468 0.0100 1.468 0.0100 +4DS CAM CAN DOUBLE y 1.407 0.0106 1.407 0.0106 +4DS CAM CAR SINGLE y 1.405 0.0107 1.405 0.0107 +4DS CAN SAV SINGLE n 1.782 0.0101 1.782 0.0101 +4DS CAN CAO SINGLE y 1.387 0.0149 1.387 0.0149 +4DS CAO CAP DOUBLE y 1.402 0.0100 1.402 0.0100 +4DS CAP NAS SINGLE n 1.399 0.0187 1.399 0.0187 +4DS CAP CAQ SINGLE y 1.388 0.0115 1.388 0.0115 +4DS CAQ CAR DOUBLE y 1.379 0.0100 1.379 0.0100 +4DS NAS CAT DOUBLE n 1.170 0.0200 1.170 0.0200 +4DS CAT SAU DOUBLE n 1.625 0.0200 1.625 0.0200 +4DS SAV OAX DOUBLE n 1.440 0.0100 1.440 0.0100 +4DS SAV OAW SINGLE n 1.488 0.0200 1.488 0.0200 +4DS SAV OAY DOUBLE n 1.440 0.0100 1.440 0.0100 +4DS NAZ CBA DOUBLE n 1.170 0.0200 1.170 0.0200 +4DS CBA SBB DOUBLE n 1.625 0.0200 1.625 0.0200 +4DS OAA HOA SINGLE n 0.972 0.0180 0.833 0.0149 +4DS CAF HAF SINGLE n 1.085 0.0150 0.938 0.0100 +4DS CAH HAH SINGLE n 1.085 0.0150 0.942 0.0189 +4DS CAI HAI SINGLE n 1.085 0.0150 0.942 0.0169 +4DS CAK HAK SINGLE n 1.085 0.0150 0.945 0.0200 +4DS CAL HAL SINGLE n 1.085 0.0150 0.945 0.0200 +4DS CAO HAO SINGLE n 1.085 0.0150 0.938 0.0100 +4DS CAQ HAQ SINGLE n 1.085 0.0150 0.942 0.0189 +4DS CAR HAR SINGLE n 1.085 0.0150 0.942 0.0169 +4DS OAW HOW SINGLE n 0.972 0.0180 0.833 0.0149 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -115,66 +159,67 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -4DS SAB OAA HOA 109.599 1.50 -4DS OAA SAB CAE 106.633 1.50 -4DS OAA SAB OAD 110.900 2.56 -4DS OAA SAB OAC 110.900 2.56 -4DS CAE SAB OAD 109.513 1.50 -4DS CAE SAB OAC 109.513 1.50 -4DS OAD SAB OAC 114.848 3.00 -4DS SAB CAE CAJ 121.243 1.74 -4DS SAB CAE CAF 118.383 1.50 -4DS CAJ CAE CAF 120.374 1.50 -4DS CAE CAF CAG 120.587 1.50 -4DS CAE CAF HAF 120.072 1.50 -4DS CAG CAF HAF 119.341 1.50 -4DS CAF CAG CAH 119.437 1.50 -4DS CAF CAG NAZ 120.281 2.02 -4DS CAH CAG NAZ 120.281 2.02 -4DS CAG CAH CAI 120.514 1.50 -4DS CAG CAH HAH 119.515 1.50 -4DS CAI CAH HAH 119.971 1.50 -4DS CAH CAI CAJ 120.592 1.50 -4DS CAH CAI HAI 119.923 1.50 -4DS CAJ CAI HAI 119.485 1.50 -4DS CAE CAJ CAI 118.496 1.50 -4DS CAE CAJ CAK 122.058 1.50 -4DS CAI CAJ CAK 119.446 1.50 -4DS CAJ CAK CAL 125.524 1.50 -4DS CAJ CAK HAK 117.504 1.50 -4DS CAL CAK HAK 116.972 1.50 -4DS CAK CAL CAM 125.524 1.50 -4DS CAK CAL HAL 116.972 1.50 -4DS CAM CAL HAL 117.504 1.50 -4DS CAL CAM CAN 122.058 1.50 -4DS CAL CAM CAR 119.446 1.50 -4DS CAN CAM CAR 118.496 1.50 -4DS CAM CAN SAV 121.243 1.74 -4DS CAM CAN CAO 120.374 1.50 -4DS SAV CAN CAO 118.383 1.50 -4DS CAN CAO CAP 120.587 1.50 -4DS CAN CAO HAO 120.072 1.50 -4DS CAP CAO HAO 119.341 1.50 -4DS CAO CAP NAS 120.281 2.02 -4DS CAO CAP CAQ 119.437 1.50 -4DS NAS CAP CAQ 120.281 2.02 -4DS CAP CAQ CAR 120.514 1.50 -4DS CAP CAQ HAQ 119.515 1.50 -4DS CAR CAQ HAQ 119.971 1.50 -4DS CAM CAR CAQ 120.592 1.50 -4DS CAM CAR HAR 119.485 1.50 -4DS CAQ CAR HAR 119.923 1.50 -4DS CAP NAS CAT 126.486 3.00 -4DS NAS CAT SAU 176.249 1.75 -4DS CAN SAV OAX 109.513 1.50 -4DS CAN SAV OAW 106.633 1.50 -4DS CAN SAV OAY 109.513 1.50 -4DS OAX SAV OAW 110.900 2.56 -4DS OAX SAV OAY 114.848 3.00 -4DS OAW SAV OAY 110.900 2.56 -4DS SAV OAW HOW 109.599 1.50 -4DS CAG NAZ CBA 126.486 3.00 -4DS NAZ CBA SBB 176.249 1.75 +4DS SAB OAA HOA 109.388 1.50 +4DS OAA SAB CAE 106.979 1.59 +4DS OAA SAB OAD 110.414 3.00 +4DS OAA SAB OAC 110.414 3.00 +4DS CAE SAB OAD 109.232 1.78 +4DS CAE SAB OAC 109.232 1.78 +4DS OAD SAB OAC 114.719 3.00 +4DS SAB CAE CAJ 120.987 1.58 +4DS SAB CAE CAF 117.729 1.50 +4DS CAJ CAE CAF 121.284 1.50 +4DS CAE CAF CAG 119.403 3.00 +4DS CAE CAF HAF 120.385 1.50 +4DS CAG CAF HAF 120.212 1.50 +4DS CAF CAG CAH 119.779 1.50 +4DS CAF CAG NAZ 120.110 2.42 +4DS CAH CAG NAZ 120.110 2.42 +4DS CAG CAH CAI 120.339 1.50 +4DS CAG CAH HAH 119.655 1.50 +4DS CAI CAH HAH 120.006 1.50 +4DS CAH CAI CAJ 122.660 1.50 +4DS CAH CAI HAI 118.972 1.50 +4DS CAJ CAI HAI 118.368 1.50 +4DS CAE CAJ CAI 116.535 1.50 +4DS CAE CAJ CAK 122.394 1.50 +4DS CAI CAJ CAK 121.071 1.50 +4DS CAJ CAK CAL 125.672 2.72 +4DS CAJ CAK HAK 117.405 1.50 +4DS CAL CAK HAK 116.923 3.00 +4DS CAK CAL CAM 125.672 2.72 +4DS CAK CAL HAL 116.923 3.00 +4DS CAM CAL HAL 117.405 1.50 +4DS CAL CAM CAN 122.394 1.50 +4DS CAL CAM CAR 121.071 1.50 +4DS CAN CAM CAR 116.535 1.50 +4DS CAM CAN SAV 120.987 1.58 +4DS CAM CAN CAO 121.284 1.50 +4DS SAV CAN CAO 117.729 1.50 +4DS CAN CAO CAP 119.403 3.00 +4DS CAN CAO HAO 120.385 1.50 +4DS CAP CAO HAO 120.212 1.50 +4DS CAO CAP NAS 120.110 2.42 +4DS CAO CAP CAQ 119.779 1.50 +4DS NAS CAP CAQ 120.110 2.42 +4DS CAP CAQ CAR 120.339 1.50 +4DS CAP CAQ HAQ 119.655 1.50 +4DS CAR CAQ HAQ 120.006 1.50 +4DS CAM CAR CAQ 122.660 1.50 +4DS CAM CAR HAR 118.368 1.50 +4DS CAQ CAR HAR 118.972 1.50 +4DS CAP NAS CAT 124.902 3.00 +4DS NAS CAT SAU 180.000 3.00 +4DS CAN SAV OAX 109.232 1.78 +4DS CAN SAV OAW 106.979 1.59 +4DS CAN SAV OAY 109.232 1.78 +4DS OAX SAV OAW 110.414 3.00 +4DS OAX SAV OAY 114.719 3.00 +4DS OAW SAV OAY 110.414 3.00 +4DS SAV OAW HOW 109.388 1.50 +4DS CAG NAZ CBA 124.902 3.00 +4DS NAZ CBA SBB 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -185,29 +230,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -4DS sp3_sp3_2 HOA OAA SAB OAD -60.000 10.0 3 -4DS sp2_sp2_7 CAJ CAK CAL CAM 180.000 5.0 2 -4DS sp2_sp2_11 CAK CAL CAM CAN 180.000 5.0 2 -4DS const_24 CAL CAM CAN SAV 0.000 10.0 2 -4DS const_47 CAL CAM CAR CAQ 180.000 10.0 2 -4DS const_27 SAV CAN CAO CAP 180.000 10.0 2 -4DS sp2_sp3_7 CAM CAN SAV OAX 150.000 10.0 6 -4DS const_30 CAN CAO CAP NAS 180.000 10.0 2 -4DS const_35 NAS CAP CAQ CAR 180.000 10.0 2 -4DS sp2_sp2_15 CAO CAP NAS CAT 180.000 5.0 2 -4DS const_37 CAP CAQ CAR CAM 0.000 10.0 2 -4DS other_tor_1 SAU CAT NAS CAP 90.000 10.0 1 -4DS sp2_sp3_3 CAJ CAE SAB OAA 30.000 10.0 6 -4DS sp3_sp3_5 HOW OAW SAV OAX -60.000 10.0 3 -4DS other_tor_2 SBB CBA NAZ CAG 90.000 10.0 1 -4DS const_43 SAB CAE CAF CAG 180.000 10.0 2 -4DS const_sp2_sp2_4 SAB CAE CAJ CAK 0.000 5.0 2 -4DS const_18 CAE CAF CAG NAZ 180.000 10.0 2 -4DS sp2_sp2_1 CAF CAG NAZ CBA 180.000 5.0 2 -4DS const_15 NAZ CAG CAH CAI 180.000 10.0 2 -4DS const_sp2_sp2_9 CAG CAH CAI CAJ 0.000 5.0 2 -4DS const_sp2_sp2_6 CAH CAI CAJ CAK 180.000 5.0 2 -4DS sp2_sp2_3 CAE CAJ CAK CAL 180.000 5.0 2 +4DS sp3_sp3_1 HOA OAA SAB OAD -60.000 10.0 3 +4DS sp2_sp2_1 CAJ CAK CAL CAM 180.000 5.0 2 +4DS sp2_sp2_2 CAK CAL CAM CAN 180.000 5.0 2 +4DS const_0 CAL CAM CAN SAV 0.000 0.0 1 +4DS const_1 CAL CAM CAR CAQ 180.000 0.0 1 +4DS const_2 SAV CAN CAO CAP 180.000 0.0 1 +4DS sp2_sp3_1 CAM CAN SAV OAX 150.000 20.0 6 +4DS const_3 CAN CAO CAP NAS 180.000 0.0 1 +4DS const_4 NAS CAP CAQ CAR 180.000 0.0 1 +4DS sp2_sp2_3 CAO CAP NAS CAT 180.000 5.0 2 +4DS const_5 CAP CAQ CAR CAM 0.000 0.0 1 +4DS sp2_sp3_2 CAJ CAE SAB OAA 30.000 20.0 6 +4DS sp3_sp3_2 HOW OAW SAV OAX -60.000 10.0 3 +4DS const_6 SAB CAE CAF CAG 180.000 0.0 1 +4DS const_7 SAB CAE CAJ CAK 0.000 0.0 1 +4DS const_8 CAE CAF CAG NAZ 180.000 0.0 1 +4DS sp2_sp2_4 CAF CAG NAZ CBA 180.000 5.0 2 +4DS const_9 NAZ CAG CAH CAI 180.000 0.0 1 +4DS const_10 CAG CAH CAI CAJ 0.000 0.0 1 +4DS const_11 CAH CAI CAJ CAK 180.000 0.0 1 +4DS sp2_sp2_5 CAE CAJ CAK CAL 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -216,64 +260,85 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -4DS chir_1 SAB OAD OAC OAA both -4DS chir_2 SAV OAX OAY OAW both +4DS chir_1 SAB OAD OAC OAA both +4DS chir_2 SAV OAX OAY OAW both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -4DS plan-1 CAL 0.020 -4DS plan-1 CAM 0.020 -4DS plan-1 CAN 0.020 -4DS plan-1 CAO 0.020 -4DS plan-1 CAP 0.020 -4DS plan-1 CAQ 0.020 -4DS plan-1 CAR 0.020 -4DS plan-1 HAO 0.020 -4DS plan-1 HAQ 0.020 -4DS plan-1 HAR 0.020 -4DS plan-1 NAS 0.020 -4DS plan-1 SAV 0.020 -4DS plan-2 CAE 0.020 -4DS plan-2 CAF 0.020 -4DS plan-2 CAG 0.020 -4DS plan-2 CAH 0.020 -4DS plan-2 CAI 0.020 -4DS plan-2 CAJ 0.020 -4DS plan-2 CAK 0.020 -4DS plan-2 HAF 0.020 -4DS plan-2 HAH 0.020 -4DS plan-2 HAI 0.020 -4DS plan-2 NAZ 0.020 -4DS plan-2 SAB 0.020 -4DS plan-3 CAJ 0.020 -4DS plan-3 CAK 0.020 -4DS plan-3 CAL 0.020 -4DS plan-3 HAK 0.020 -4DS plan-4 CAK 0.020 -4DS plan-4 CAL 0.020 -4DS plan-4 CAM 0.020 -4DS plan-4 HAL 0.020 +4DS plan-1 CAL 0.020 +4DS plan-1 CAM 0.020 +4DS plan-1 CAN 0.020 +4DS plan-1 CAO 0.020 +4DS plan-1 CAP 0.020 +4DS plan-1 CAQ 0.020 +4DS plan-1 CAR 0.020 +4DS plan-1 HAO 0.020 +4DS plan-1 HAQ 0.020 +4DS plan-1 HAR 0.020 +4DS plan-1 NAS 0.020 +4DS plan-1 SAV 0.020 +4DS plan-2 CAE 0.020 +4DS plan-2 CAF 0.020 +4DS plan-2 CAG 0.020 +4DS plan-2 CAH 0.020 +4DS plan-2 CAI 0.020 +4DS plan-2 CAJ 0.020 +4DS plan-2 CAK 0.020 +4DS plan-2 HAF 0.020 +4DS plan-2 HAH 0.020 +4DS plan-2 HAI 0.020 +4DS plan-2 NAZ 0.020 +4DS plan-2 SAB 0.020 +4DS plan-3 CAJ 0.020 +4DS plan-3 CAK 0.020 +4DS plan-3 CAL 0.020 +4DS plan-3 HAK 0.020 +4DS plan-4 CAK 0.020 +4DS plan-4 CAL 0.020 +4DS plan-4 CAM 0.020 +4DS plan-4 HAL 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +4DS ring-1 CAM YES +4DS ring-1 CAN YES +4DS ring-1 CAO YES +4DS ring-1 CAP YES +4DS ring-1 CAQ YES +4DS ring-1 CAR YES +4DS ring-2 CAE YES +4DS ring-2 CAF YES +4DS ring-2 CAG YES +4DS ring-2 CAH YES +4DS ring-2 CAI YES +4DS ring-2 CAJ YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -4DS SMILES ACDLabs 12.01 O=S(=O)(O)c1cc(\N=C=S)ccc1\C=C\c2ccc(\N=C=S)cc2S(=O)(=O)O -4DS InChI InChI 1.03 InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/b2-1+ -4DS InChIKey InChI 1.03 YSCNMFDFYJUPEF-OWOJBTEDSA-N -4DS SMILES_CANONICAL CACTVS 3.385 O[S](=O)(=O)c1cc(ccc1/C=C/c2ccc(cc2[S](O)(=O)=O)N=C=S)N=C=S -4DS SMILES CACTVS 3.385 O[S](=O)(=O)c1cc(ccc1C=Cc2ccc(cc2[S](O)(=O)=O)N=C=S)N=C=S -4DS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(c(cc1N=C=S)S(=O)(=O)O)/C=C/c2ccc(cc2S(=O)(=O)O)N=C=S -4DS SMILES "OpenEye OEToolkits" 1.7.6 c1cc(c(cc1N=C=S)S(=O)(=O)O)C=Cc2ccc(cc2S(=O)(=O)O)N=C=S +4DS SMILES ACDLabs 12.01 "O=S(=O)(O)c1cc(\N=C=S)ccc1\C=C\c2ccc(\N=C=S)cc2S(=O)(=O)O" +4DS InChI InChI 1.03 "InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/b2-1+" +4DS InChIKey InChI 1.03 YSCNMFDFYJUPEF-OWOJBTEDSA-N +4DS SMILES_CANONICAL CACTVS 3.385 "O[S](=O)(=O)c1cc(ccc1/C=C/c2ccc(cc2[S](O)(=O)=O)N=C=S)N=C=S" +4DS SMILES CACTVS 3.385 "O[S](=O)(=O)c1cc(ccc1C=Cc2ccc(cc2[S](O)(=O)=O)N=C=S)N=C=S" +4DS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1N=C=S)S(=O)(=O)O)/C=C/c2ccc(cc2S(=O)(=O)O)N=C=S" +4DS SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1N=C=S)S(=O)(=O)O)C=Cc2ccc(cc2S(=O)(=O)O)N=C=S" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -4DS acedrg 243 "dictionary generator" -4DS acedrg_database 11 "data source" -4DS rdkit 2017.03.2 "Chemoinformatics tool" -4DS refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4DS acedrg 326 "dictionary generator" +4DS acedrg_database 12 "data source" +4DS rdkit 2023.03.3 "Chemoinformatics tool" +4DS servalcat 0.4.120 'optimization tool' diff --git a/4/4DZ.cif b/4/4DZ.cif index 459aa195a..6fb7b3486 100644 --- a/4/4DZ.cif +++ b/4/4DZ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,111 +7,157 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -4DZ 4DZ 2-(9-chloro-1H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile NON-POLYMER 39 28 . -# +4DZ 4DZ "2-(9-chloro-1H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile" NON-POLYMER 39 28 . + data_comp_4DZ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -4DZ C7 C CR16 0 11.335 12.652 34.406 -4DZ C6 C CR16 0 9.765 14.376 33.819 -4DZ C1 C CSP 0 10.447 16.357 32.561 -4DZ C5 C CR16 0 10.048 13.163 34.425 -4DZ C4 C CR16 0 17.740 18.452 33.656 -4DZ C3 C CR16 0 18.388 18.920 32.504 -4DZ C2 C CSP 0 13.691 12.791 33.775 -4DZ CL CL CL 0 16.967 18.083 25.868 -4DZ C22 C CR6 0 16.220 17.541 27.343 -4DZ C11 C CR16 0 15.070 16.754 27.260 -4DZ C12 C CR16 0 16.766 17.890 28.548 -4DZ C18 C CR66 0 16.179 17.462 29.766 -4DZ C15 C CR66 0 16.732 17.814 31.089 -4DZ C8 C CR16 0 17.892 18.606 31.262 -4DZ C17 C CR66 0 15.001 16.656 29.671 -4DZ C10 C CR16 0 14.469 16.318 28.413 -4DZ C21 C CR56 0 14.411 16.227 30.893 -4DZ N27 N NR5 0 13.297 15.458 31.126 -4DZ C23 C CR5 0 13.175 15.347 32.479 -4DZ C19 C CR6 0 12.101 14.596 33.148 -4DZ C14 C CR6 0 12.369 13.355 33.773 -4DZ N25 N NSP 0 14.763 12.378 33.775 -4DZ C13 C CR6 0 10.780 15.102 33.178 -4DZ N24 N NSP 0 10.174 17.340 32.032 -4DZ N26 N NRD5 0 14.137 15.993 33.124 -4DZ C20 C CR56 0 14.915 16.547 32.129 -4DZ C16 C CR66 0 16.095 17.353 32.273 -4DZ C9 C CR16 0 16.611 17.681 33.536 -4DZ H1 H H 0 11.514 11.826 34.822 -4DZ H2 H H 0 8.887 14.714 33.838 -4DZ H3 H H 0 9.360 12.683 34.853 -4DZ H4 H H 0 18.079 18.666 34.510 -4DZ H5 H H 0 19.164 19.451 32.582 -4DZ H6 H H 0 14.704 16.520 26.416 -4DZ H7 H H 0 17.541 18.421 28.565 -4DZ H8 H H 0 18.347 18.934 30.503 -4DZ H9 H H 0 13.696 15.789 28.362 -4DZ H10 H H 0 12.777 15.114 30.530 -4DZ H12 H H 0 16.182 17.370 34.306 +4DZ C7 C1 C CR16 0 4.122 -0.641 3.403 +4DZ C6 C2 C CR16 0 4.279 1.662 2.798 +4DZ C1 C3 C CSP 0 2.783 2.718 1.240 +4DZ C5 C4 C CR16 0 4.744 0.583 3.519 +4DZ C4 C5 C CR16 0 -3.263 3.098 -0.500 +4DZ C3 C6 C CR16 0 -4.090 2.409 -1.388 +4DZ C2 C7 C CSP 0 2.450 -2.127 2.526 +4DZ CL CL1 CL CL 0 -3.525 -3.785 -4.213 +4DZ C22 C8 C CR6 0 -2.540 -2.871 -3.107 +4DZ C11 C9 C CR16 0 -1.358 -3.439 -2.637 +4DZ C12 C10 C CR16 0 -2.943 -1.619 -2.723 +4DZ C18 C11 C CR66 0 -2.168 -0.848 -1.827 +4DZ C15 C12 C CR66 0 -2.563 0.504 -1.385 +4DZ C8 C13 C CR16 0 -3.747 1.153 -1.815 +4DZ C17 C14 C CR66 0 -0.964 -1.434 -1.351 +4DZ C10 C15 C CR16 0 -0.581 -2.721 -1.766 +4DZ C21 C16 C CR56 0 -0.184 -0.654 -0.447 +4DZ N27 N1 N NH1 0 1.011 -0.937 0.186 +4DZ C23 C17 C CR5 0 1.358 0.169 0.914 +4DZ C19 C18 C CR6 0 2.542 0.278 1.783 +4DZ C14 C19 C CR6 0 3.023 -0.802 2.561 +4DZ N25 N2 N NSP 0 1.997 -3.175 2.499 +4DZ C13 C20 C CR6 0 3.170 1.531 1.966 +4DZ N24 N3 N NSP 0 2.476 3.657 0.666 +4DZ N26 N4 N N20 0 0.410 1.100 0.842 +4DZ C20 C21 C CR56 0 -0.537 0.597 -0.030 +4DZ C16 C22 C CR66 0 -1.745 1.226 -0.483 +4DZ C9 C23 C CR16 0 -2.109 2.511 -0.058 +4DZ H1 H1 H H 0 4.443 -1.376 3.898 +4DZ H2 H2 H H 0 4.708 2.497 2.880 +4DZ H3 H3 H H 0 5.489 0.683 4.093 +4DZ H4 H4 H H 0 -3.500 3.963 -0.206 +4DZ H5 H5 H H 0 -4.887 2.810 -1.696 +4DZ H6 H6 H H 0 -1.097 -4.303 -2.914 +4DZ H7 H7 H H 0 -3.745 -1.280 -3.066 +4DZ H8 H8 H H 0 -4.327 0.716 -2.414 +4DZ H9 H9 H H 0 0.220 -3.096 -1.443 +4DZ H10 H10 H H 0 1.488 -1.678 0.082 +4DZ H12 H12 H H 0 -1.553 2.977 0.542 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4DZ C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +4DZ C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +4DZ C1 C(C[6a]C[6a]2)(N) +4DZ C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|C<2>} +4DZ C4 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +4DZ C3 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +4DZ C2 C(C[6a]C[6a]2)(N) +4DZ CL Cl(C[6a]C[6a]2) +4DZ C22 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(Cl){1|H<1>,2|C<3>} +4DZ C11 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]Cl)(H){1|H<1>,2|C<3>} +4DZ C12 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]Cl)(H){1|H<1>,4|C<3>} +4DZ C18 C[6a,6a](C[6a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|Cl<1>,1|N<3>,2|H<1>,4|C<3>} +4DZ C15 C[6a,6a](C[6a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,3|H<1>,4|C<3>} +4DZ C8 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +4DZ C17 C[6a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,3|H<1>,4|C<3>} +4DZ C10 C[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(H){1|Cl<1>,1|N<3>,3|C<3>} +4DZ C21 C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]H){1|H<1>,5|C<3>} +4DZ N27 N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(H){5|C<3>} +4DZ C23 C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|C<2>,4|C<3>} +4DZ C19 C[6a](C[5a]N[5a]2)(C[6a]C[6a]C)2{3|C<3>,3|H<1>} +4DZ C14 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CN){1|C<2>,1|C<3>,1|H<1>,1|N<2>,1|N<3>} +4DZ N25 N(CC[6a]) +4DZ C13 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CN){1|C<2>,1|C<3>,1|H<1>,1|N<2>,1|N<3>} +4DZ N24 N(CC[6a]) +4DZ N26 N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a]){1|H<1>,5|C<3>} +4DZ C20 C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]){2|H<1>,5|C<3>} +4DZ C16 C[6a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<3>,2|H<1>,4|C<3>} +4DZ C9 C[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +4DZ H1 H(C[6a]C[6a]2) +4DZ H2 H(C[6a]C[6a]2) +4DZ H3 H(C[6a]C[6a]2) +4DZ H4 H(C[6a]C[6a]2) +4DZ H5 H(C[6a]C[6a]2) +4DZ H6 H(C[6a]C[6a]2) +4DZ H7 H(C[6a]C[6a,6a]C[6a]) +4DZ H8 H(C[6a]C[6a,6a]C[6a]) +4DZ H9 H(C[6a]C[6a,6a]C[6a]) +4DZ H10 H(N[5a]C[5a,6a]C[5a]) +4DZ H12 H(C[6a]C[6a,6a]C[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -4DZ CL C22 SINGLE n 1.740 0.0100 1.740 0.0100 -4DZ C22 C11 DOUBLE y 1.394 0.0105 1.394 0.0105 -4DZ C11 C10 SINGLE y 1.369 0.0105 1.369 0.0105 -4DZ C22 C12 SINGLE y 1.365 0.0100 1.365 0.0100 -4DZ C17 C10 DOUBLE y 1.405 0.0100 1.405 0.0100 -4DZ C12 C18 DOUBLE y 1.410 0.0100 1.410 0.0100 -4DZ C18 C17 SINGLE y 1.422 0.0100 1.422 0.0100 -4DZ C17 C21 SINGLE y 1.422 0.0100 1.422 0.0100 -4DZ C18 C15 SINGLE y 1.464 0.0100 1.464 0.0100 -4DZ C21 N27 SINGLE y 1.373 0.0100 1.373 0.0100 -4DZ C21 C20 DOUBLE y 1.370 0.0158 1.370 0.0158 -4DZ C15 C8 DOUBLE y 1.406 0.0100 1.406 0.0100 -4DZ C15 C16 SINGLE y 1.410 0.0100 1.410 0.0100 -4DZ N27 C23 SINGLE y 1.364 0.0200 1.364 0.0200 -4DZ C3 C8 SINGLE y 1.371 0.0100 1.371 0.0100 -4DZ C1 N24 TRIPLE n 1.149 0.0200 1.149 0.0200 -4DZ C1 C13 SINGLE n 1.436 0.0100 1.436 0.0100 -4DZ C20 C16 SINGLE y 1.432 0.0100 1.432 0.0100 -4DZ N26 C20 SINGLE y 1.379 0.0100 1.379 0.0100 -4DZ C16 C9 DOUBLE y 1.398 0.0100 1.398 0.0100 -4DZ C4 C3 DOUBLE y 1.402 0.0131 1.402 0.0131 -4DZ C23 C19 SINGLE n 1.469 0.0106 1.469 0.0106 -4DZ C23 N26 DOUBLE y 1.327 0.0101 1.327 0.0101 -4DZ C19 C13 DOUBLE y 1.409 0.0100 1.409 0.0100 -4DZ C6 C13 SINGLE y 1.399 0.0100 1.399 0.0100 -4DZ C19 C14 SINGLE y 1.409 0.0100 1.409 0.0100 -4DZ C6 C5 DOUBLE y 1.382 0.0100 1.382 0.0100 -4DZ C4 C9 SINGLE y 1.371 0.0100 1.371 0.0100 -4DZ C2 C14 SINGLE n 1.436 0.0100 1.436 0.0100 -4DZ C7 C14 DOUBLE y 1.399 0.0100 1.399 0.0100 -4DZ C2 N25 TRIPLE n 1.149 0.0200 1.149 0.0200 -4DZ C7 C5 SINGLE y 1.382 0.0100 1.382 0.0100 -4DZ C7 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -4DZ C6 H2 SINGLE n 1.082 0.0130 0.941 0.0168 -4DZ C5 H3 SINGLE n 1.082 0.0130 0.942 0.0107 -4DZ C4 H4 SINGLE n 1.082 0.0130 0.944 0.0184 -4DZ C3 H5 SINGLE n 1.082 0.0130 0.944 0.0184 -4DZ C11 H6 SINGLE n 1.082 0.0130 0.949 0.0100 -4DZ C12 H7 SINGLE n 1.082 0.0130 0.944 0.0183 -4DZ C8 H8 SINGLE n 1.082 0.0130 0.949 0.0200 -4DZ C10 H9 SINGLE n 1.082 0.0130 0.938 0.0130 -4DZ N27 H10 SINGLE n 1.016 0.0100 0.863 0.0118 -4DZ C9 H12 SINGLE n 1.082 0.0130 0.935 0.0119 +4DZ CL C22 SINGLE n 1.740 0.0100 1.740 0.0100 +4DZ C22 C11 DOUBLE y 1.396 0.0107 1.396 0.0107 +4DZ C11 C10 SINGLE y 1.373 0.0100 1.373 0.0100 +4DZ C22 C12 SINGLE y 1.371 0.0100 1.371 0.0100 +4DZ C17 C10 DOUBLE y 1.404 0.0100 1.404 0.0100 +4DZ C12 C18 DOUBLE y 1.407 0.0100 1.407 0.0100 +4DZ C18 C17 SINGLE y 1.417 0.0100 1.417 0.0100 +4DZ C17 C21 SINGLE y 1.427 0.0100 1.427 0.0100 +4DZ C18 C15 SINGLE y 1.465 0.0102 1.465 0.0102 +4DZ C21 N27 SINGLE y 1.381 0.0100 1.381 0.0100 +4DZ C21 C20 DOUBLE y 1.369 0.0100 1.369 0.0100 +4DZ C15 C8 DOUBLE y 1.410 0.0100 1.410 0.0100 +4DZ C15 C16 SINGLE y 1.412 0.0100 1.412 0.0100 +4DZ N27 C23 SINGLE y 1.366 0.0100 1.366 0.0100 +4DZ C3 C8 SINGLE y 1.371 0.0100 1.371 0.0100 +4DZ C1 N24 TRIPLE n 1.143 0.0104 1.143 0.0104 +4DZ C1 C13 SINGLE n 1.443 0.0100 1.443 0.0100 +4DZ C20 C16 SINGLE y 1.436 0.0100 1.436 0.0100 +4DZ N26 C20 SINGLE y 1.383 0.0100 1.383 0.0100 +4DZ C16 C9 DOUBLE y 1.400 0.0100 1.400 0.0100 +4DZ C4 C3 DOUBLE y 1.402 0.0144 1.402 0.0144 +4DZ C23 C19 SINGLE n 1.464 0.0100 1.464 0.0100 +4DZ C23 N26 DOUBLE y 1.329 0.0100 1.329 0.0100 +4DZ C19 C13 DOUBLE y 1.407 0.0107 1.407 0.0107 +4DZ C6 C13 SINGLE y 1.393 0.0100 1.393 0.0100 +4DZ C19 C14 SINGLE y 1.407 0.0107 1.407 0.0107 +4DZ C6 C5 DOUBLE y 1.382 0.0121 1.382 0.0121 +4DZ C4 C9 SINGLE y 1.371 0.0100 1.371 0.0100 +4DZ C2 C14 SINGLE n 1.443 0.0100 1.443 0.0100 +4DZ C7 C14 DOUBLE y 1.393 0.0100 1.393 0.0100 +4DZ C2 N25 TRIPLE n 1.143 0.0104 1.143 0.0104 +4DZ C7 C5 SINGLE y 1.382 0.0121 1.382 0.0121 +4DZ C7 H1 SINGLE n 1.085 0.0150 0.943 0.0163 +4DZ C6 H2 SINGLE n 1.085 0.0150 0.943 0.0163 +4DZ C5 H3 SINGLE n 1.085 0.0150 0.946 0.0100 +4DZ C4 H4 SINGLE n 1.085 0.0150 0.944 0.0200 +4DZ C3 H5 SINGLE n 1.085 0.0150 0.944 0.0200 +4DZ C11 H6 SINGLE n 1.085 0.0150 0.944 0.0111 +4DZ C12 H7 SINGLE n 1.085 0.0150 0.937 0.0101 +4DZ C8 H8 SINGLE n 1.085 0.0150 0.947 0.0200 +4DZ C10 H9 SINGLE n 1.085 0.0150 0.941 0.0173 +4DZ N27 H10 SINGLE n 1.013 0.0120 0.890 0.0200 +4DZ C9 H12 SINGLE n 1.085 0.0150 0.942 0.0199 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -120,75 +165,76 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -4DZ C14 C7 C5 120.120 1.50 -4DZ C14 C7 H1 120.050 1.50 -4DZ C5 C7 H1 119.830 1.50 -4DZ C13 C6 C5 120.120 1.50 -4DZ C13 C6 H2 120.050 1.50 -4DZ C5 C6 H2 119.830 1.50 -4DZ N24 C1 C13 177.968 1.50 -4DZ C6 C5 C7 120.237 1.50 -4DZ C6 C5 H3 119.881 1.50 -4DZ C7 C5 H3 119.881 1.50 -4DZ C3 C4 C9 120.203 1.50 -4DZ C3 C4 H4 119.863 1.50 -4DZ C9 C4 H4 119.934 1.50 -4DZ C8 C3 C4 120.243 1.50 -4DZ C8 C3 H5 119.858 1.50 -4DZ C4 C3 H5 119.898 1.50 -4DZ C14 C2 N25 177.968 1.50 -4DZ CL C22 C11 118.668 1.50 -4DZ CL C22 C12 119.781 1.50 -4DZ C11 C22 C12 121.551 1.50 -4DZ C22 C11 C10 119.466 1.50 -4DZ C22 C11 H6 120.569 1.50 -4DZ C10 C11 H6 119.964 1.50 -4DZ C22 C12 C18 120.530 1.50 -4DZ C22 C12 H7 120.251 1.50 -4DZ C18 C12 H7 119.218 1.50 -4DZ C12 C18 C17 118.000 1.50 -4DZ C12 C18 C15 121.422 1.50 -4DZ C17 C18 C15 120.578 1.50 -4DZ C18 C15 C8 122.305 1.50 -4DZ C18 C15 C16 120.578 1.50 -4DZ C8 C15 C16 117.117 1.50 -4DZ C15 C8 C3 121.826 1.50 -4DZ C15 C8 H8 118.954 1.50 -4DZ C3 C8 H8 119.220 1.50 -4DZ C10 C17 C18 120.090 1.50 -4DZ C10 C17 C21 123.370 1.50 -4DZ C18 C17 C21 116.540 1.50 -4DZ C11 C10 C17 120.363 1.50 -4DZ C11 C10 H9 119.851 1.50 -4DZ C17 C10 H9 119.786 1.50 -4DZ C17 C21 N27 130.695 1.50 -4DZ C17 C21 C20 123.455 1.50 -4DZ N27 C21 C20 105.850 1.50 -4DZ C21 N27 C23 106.558 1.50 -4DZ C21 N27 H10 126.576 1.50 -4DZ C23 N27 H10 126.866 1.50 -4DZ N27 C23 C19 123.894 1.50 -4DZ N27 C23 N26 112.305 1.80 -4DZ C19 C23 N26 123.801 1.50 -4DZ C23 C19 C13 120.414 2.22 -4DZ C23 C19 C14 120.414 2.22 -4DZ C13 C19 C14 119.173 1.50 -4DZ C19 C14 C2 120.370 2.35 -4DZ C19 C14 C7 120.175 1.50 -4DZ C2 C14 C7 119.456 1.50 -4DZ C1 C13 C19 120.370 2.35 -4DZ C1 C13 C6 119.456 1.50 -4DZ C19 C13 C6 120.175 1.50 -4DZ C20 N26 C23 104.732 1.50 -4DZ C21 C20 C16 121.480 1.50 -4DZ C21 C20 N26 110.554 1.50 -4DZ C16 C20 N26 127.966 1.50 -4DZ C15 C16 C20 117.369 1.50 -4DZ C15 C16 C9 119.988 1.50 -4DZ C20 C16 C9 122.643 1.50 -4DZ C16 C9 C4 120.623 1.50 -4DZ C16 C9 H12 119.642 1.50 -4DZ C4 C9 H12 119.734 1.50 +4DZ C14 C7 C5 120.302 1.50 +4DZ C14 C7 H1 119.914 1.50 +4DZ C5 C7 H1 119.783 1.50 +4DZ C13 C6 C5 120.302 1.50 +4DZ C13 C6 H2 119.914 1.50 +4DZ C5 C6 H2 119.783 1.50 +4DZ N24 C1 C13 180.000 3.00 +4DZ C6 C5 C7 120.179 1.50 +4DZ C6 C5 H3 119.911 1.50 +4DZ C7 C5 H3 119.911 1.50 +4DZ C3 C4 C9 120.097 1.50 +4DZ C3 C4 H4 119.892 1.50 +4DZ C9 C4 H4 120.011 1.50 +4DZ C8 C3 C4 120.294 1.50 +4DZ C8 C3 H5 119.836 1.50 +4DZ C4 C3 H5 119.869 1.50 +4DZ C14 C2 N25 180.000 3.00 +4DZ CL C22 C11 118.714 1.50 +4DZ CL C22 C12 119.411 1.50 +4DZ C11 C22 C12 121.875 1.50 +4DZ C22 C11 C10 119.162 1.50 +4DZ C22 C11 H6 120.415 1.50 +4DZ C10 C11 H6 120.423 1.50 +4DZ C22 C12 C18 120.538 1.50 +4DZ C22 C12 H7 119.788 1.50 +4DZ C18 C12 H7 119.674 1.50 +4DZ C12 C18 C17 117.984 1.50 +4DZ C12 C18 C15 121.322 1.50 +4DZ C17 C18 C15 120.694 1.50 +4DZ C18 C15 C8 122.158 1.50 +4DZ C18 C15 C16 120.694 1.50 +4DZ C8 C15 C16 117.147 1.50 +4DZ C15 C8 C3 121.758 1.50 +4DZ C15 C8 H8 119.058 1.50 +4DZ C3 C8 H8 119.184 1.50 +4DZ C10 C17 C18 119.934 1.50 +4DZ C10 C17 C21 123.802 1.50 +4DZ C18 C17 C21 116.265 1.50 +4DZ C11 C10 C17 120.507 1.50 +4DZ C11 C10 H9 119.617 1.50 +4DZ C17 C10 H9 119.876 1.50 +4DZ C17 C21 N27 130.656 1.50 +4DZ C17 C21 C20 123.547 1.50 +4DZ N27 C21 C20 105.797 1.50 +4DZ C21 N27 C23 106.971 1.50 +4DZ C21 N27 H10 126.320 2.23 +4DZ C23 N27 H10 126.709 1.81 +4DZ N27 C23 C19 124.128 1.92 +4DZ N27 C23 N26 111.944 1.50 +4DZ C19 C23 N26 123.928 1.95 +4DZ C23 C19 C13 120.389 3.00 +4DZ C23 C19 C14 120.389 3.00 +4DZ C13 C19 C14 119.222 2.90 +4DZ C19 C14 C2 122.426 1.55 +4DZ C19 C14 C7 119.997 2.27 +4DZ C2 C14 C7 117.577 1.50 +4DZ C1 C13 C19 122.426 1.55 +4DZ C1 C13 C6 117.577 1.50 +4DZ C19 C13 C6 119.997 2.27 +4DZ C20 N26 C23 104.776 1.50 +4DZ C21 C20 C16 121.507 1.50 +4DZ C21 C20 N26 110.512 1.50 +4DZ C16 C20 N26 127.981 1.50 +4DZ C15 C16 C20 117.293 1.50 +4DZ C15 C16 C9 119.913 1.50 +4DZ C20 C16 C9 122.794 1.50 +4DZ C16 C9 C4 120.791 1.50 +4DZ C16 C9 H12 119.537 1.50 +4DZ C4 C9 H12 119.672 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -199,98 +245,152 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -4DZ const_23 C2 C14 C7 C5 180.000 10.0 2 -4DZ const_97 C6 C5 C7 C14 0.000 10.0 2 -4DZ const_17 C22 C12 C18 C17 0.000 10.0 2 -4DZ const_92 C8 C15 C18 C12 0.000 10.0 2 -4DZ const_13 C10 C17 C18 C12 0.000 10.0 2 -4DZ const_67 C18 C15 C8 C3 180.000 10.0 2 -4DZ const_53 C18 C15 C16 C20 0.000 10.0 2 -4DZ const_sp2_sp2_9 C11 C10 C17 C18 0.000 5.0 2 -4DZ const_44 C10 C17 C21 N27 0.000 10.0 2 -4DZ const_75 C17 C21 N27 C23 180.000 10.0 2 -4DZ const_45 C16 C20 C21 C17 0.000 10.0 2 -4DZ const_79 C19 C23 N27 C21 180.000 10.0 2 -4DZ sp2_sp2_1 C13 C19 C23 N27 180.000 5.0 2 -4DZ const_81 N27 C23 N26 C20 0.000 10.0 2 -4DZ const_28 C2 C14 C19 C23 0.000 10.0 2 -4DZ const_32 C1 C13 C19 C23 0.000 10.0 2 -4DZ const_35 C1 C13 C6 C5 180.000 10.0 2 -4DZ const_37 C7 C5 C6 C13 0.000 10.0 2 -4DZ const_83 C21 C20 N26 C23 0.000 10.0 2 -4DZ const_49 C15 C16 C20 C21 0.000 10.0 2 -4DZ const_69 C15 C16 C9 C4 0.000 10.0 2 -4DZ other_tor_1 N24 C1 C13 C19 90.000 10.0 1 -4DZ const_93 C3 C4 C9 C16 0.000 10.0 2 -4DZ const_57 C8 C3 C4 C9 0.000 10.0 2 -4DZ const_61 C4 C3 C8 C15 0.000 10.0 2 -4DZ other_tor_3 N25 C2 C14 C19 90.000 10.0 1 -4DZ const_86 C18 C12 C22 CL 180.000 10.0 2 -4DZ const_sp2_sp2_2 C10 C11 C22 CL 180.000 5.0 2 -4DZ const_sp2_sp2_5 C17 C10 C11 C22 0.000 5.0 2 +4DZ const_0 C2 C14 C7 C5 180.000 0.0 1 +4DZ const_1 C6 C5 C7 C14 0.000 0.0 1 +4DZ const_2 C22 C12 C18 C17 0.000 0.0 1 +4DZ const_3 C8 C15 C18 C12 0.000 0.0 1 +4DZ const_4 C10 C17 C18 C12 0.000 0.0 1 +4DZ const_5 C18 C15 C8 C3 180.000 0.0 1 +4DZ const_6 C18 C15 C16 C20 0.000 0.0 1 +4DZ const_7 C11 C10 C17 C18 0.000 0.0 1 +4DZ const_8 C10 C17 C21 N27 0.000 0.0 1 +4DZ const_9 C17 C21 N27 C23 180.000 0.0 1 +4DZ const_10 C16 C20 C21 C17 0.000 0.0 1 +4DZ const_11 C19 C23 N27 C21 180.000 0.0 1 +4DZ sp2_sp2_1 C13 C19 C23 N27 180.000 5.0 2 +4DZ const_12 N27 C23 N26 C20 0.000 0.0 1 +4DZ const_13 C2 C14 C19 C23 0.000 0.0 1 +4DZ const_14 C1 C13 C19 C23 0.000 0.0 1 +4DZ const_15 C1 C13 C6 C5 180.000 0.0 1 +4DZ const_16 C7 C5 C6 C13 0.000 0.0 1 +4DZ const_17 C21 C20 N26 C23 0.000 0.0 1 +4DZ const_18 C15 C16 C20 C21 0.000 0.0 1 +4DZ const_19 C15 C16 C9 C4 0.000 0.0 1 +4DZ const_20 C3 C4 C9 C16 0.000 0.0 1 +4DZ const_21 C8 C3 C4 C9 0.000 0.0 1 +4DZ const_22 C4 C3 C8 C15 0.000 0.0 1 +4DZ const_23 C18 C12 C22 CL 180.000 0.0 1 +4DZ const_24 C10 C11 C22 CL 180.000 0.0 1 +4DZ const_25 C17 C10 C11 C22 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -4DZ plan-1 C10 0.020 -4DZ plan-1 C11 0.020 -4DZ plan-1 C12 0.020 -4DZ plan-1 C15 0.020 -4DZ plan-1 C16 0.020 -4DZ plan-1 C17 0.020 -4DZ plan-1 C18 0.020 -4DZ plan-1 C19 0.020 -4DZ plan-1 C20 0.020 -4DZ plan-1 C21 0.020 -4DZ plan-1 C22 0.020 -4DZ plan-1 C23 0.020 -4DZ plan-1 C3 0.020 -4DZ plan-1 C4 0.020 -4DZ plan-1 C8 0.020 -4DZ plan-1 C9 0.020 -4DZ plan-1 CL 0.020 -4DZ plan-1 H10 0.020 -4DZ plan-1 H12 0.020 -4DZ plan-1 H4 0.020 -4DZ plan-1 H5 0.020 -4DZ plan-1 H6 0.020 -4DZ plan-1 H7 0.020 -4DZ plan-1 H8 0.020 -4DZ plan-1 H9 0.020 -4DZ plan-1 N26 0.020 -4DZ plan-1 N27 0.020 -4DZ plan-2 C1 0.020 -4DZ plan-2 C13 0.020 -4DZ plan-2 C14 0.020 -4DZ plan-2 C19 0.020 -4DZ plan-2 C2 0.020 -4DZ plan-2 C23 0.020 -4DZ plan-2 C5 0.020 -4DZ plan-2 C6 0.020 -4DZ plan-2 C7 0.020 -4DZ plan-2 H1 0.020 -4DZ plan-2 H2 0.020 -4DZ plan-2 H3 0.020 +4DZ plan-1 C1 0.020 +4DZ plan-1 C13 0.020 +4DZ plan-1 C14 0.020 +4DZ plan-1 C19 0.020 +4DZ plan-1 C2 0.020 +4DZ plan-1 C23 0.020 +4DZ plan-1 C5 0.020 +4DZ plan-1 C6 0.020 +4DZ plan-1 C7 0.020 +4DZ plan-1 H1 0.020 +4DZ plan-1 H2 0.020 +4DZ plan-1 H3 0.020 +4DZ plan-2 C10 0.020 +4DZ plan-2 C11 0.020 +4DZ plan-2 C12 0.020 +4DZ plan-2 C15 0.020 +4DZ plan-2 C17 0.020 +4DZ plan-2 C18 0.020 +4DZ plan-2 C21 0.020 +4DZ plan-2 C22 0.020 +4DZ plan-2 CL 0.020 +4DZ plan-2 H6 0.020 +4DZ plan-2 H7 0.020 +4DZ plan-2 H9 0.020 +4DZ plan-3 C10 0.020 +4DZ plan-3 C12 0.020 +4DZ plan-3 C15 0.020 +4DZ plan-3 C16 0.020 +4DZ plan-3 C17 0.020 +4DZ plan-3 C18 0.020 +4DZ plan-3 C20 0.020 +4DZ plan-3 C21 0.020 +4DZ plan-3 C8 0.020 +4DZ plan-3 C9 0.020 +4DZ plan-3 N26 0.020 +4DZ plan-3 N27 0.020 +4DZ plan-4 C15 0.020 +4DZ plan-4 C16 0.020 +4DZ plan-4 C18 0.020 +4DZ plan-4 C20 0.020 +4DZ plan-4 C3 0.020 +4DZ plan-4 C4 0.020 +4DZ plan-4 C8 0.020 +4DZ plan-4 C9 0.020 +4DZ plan-4 H12 0.020 +4DZ plan-4 H4 0.020 +4DZ plan-4 H5 0.020 +4DZ plan-4 H8 0.020 +4DZ plan-5 C16 0.020 +4DZ plan-5 C17 0.020 +4DZ plan-5 C19 0.020 +4DZ plan-5 C20 0.020 +4DZ plan-5 C21 0.020 +4DZ plan-5 C23 0.020 +4DZ plan-5 H10 0.020 +4DZ plan-5 N26 0.020 +4DZ plan-5 N27 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +4DZ ring-1 C7 YES +4DZ ring-1 C6 YES +4DZ ring-1 C5 YES +4DZ ring-1 C19 YES +4DZ ring-1 C14 YES +4DZ ring-1 C13 YES +4DZ ring-2 C22 YES +4DZ ring-2 C11 YES +4DZ ring-2 C12 YES +4DZ ring-2 C18 YES +4DZ ring-2 C17 YES +4DZ ring-2 C10 YES +4DZ ring-3 C18 YES +4DZ ring-3 C15 YES +4DZ ring-3 C17 YES +4DZ ring-3 C21 YES +4DZ ring-3 C20 YES +4DZ ring-3 C16 YES +4DZ ring-4 C4 YES +4DZ ring-4 C3 YES +4DZ ring-4 C15 YES +4DZ ring-4 C8 YES +4DZ ring-4 C16 YES +4DZ ring-4 C9 YES +4DZ ring-5 C21 YES +4DZ ring-5 N27 YES +4DZ ring-5 C23 YES +4DZ ring-5 N26 YES +4DZ ring-5 C20 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -4DZ SMILES ACDLabs 12.01 c5ccc(C#N)c(c4nc3c1c(cc(Cl)cc1)c2ccccc2c3n4)c5C#N -4DZ InChI InChI 1.03 InChI=1S/C23H11ClN4/c24-15-8-9-18-19(10-15)16-6-1-2-7-17(16)21-22(18)28-23(27-21)20-13(11-25)4-3-5-14(20)12-26/h1-10H,(H,27,28) -4DZ InChIKey InChI 1.03 BVFLHOOKHPFDCT-UHFFFAOYSA-N -4DZ SMILES_CANONICAL CACTVS 3.385 Clc1ccc2c3[nH]c(nc3c4ccccc4c2c1)c5c(cccc5C#N)C#N -4DZ SMILES CACTVS 3.385 Clc1ccc2c3[nH]c(nc3c4ccccc4c2c1)c5c(cccc5C#N)C#N -4DZ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1ccc2c(c1)c3cc(ccc3c4c2nc([nH]4)c5c(cccc5C#N)C#N)Cl -4DZ SMILES "OpenEye OEToolkits" 1.9.2 c1ccc2c(c1)c3cc(ccc3c4c2nc([nH]4)c5c(cccc5C#N)C#N)Cl +4DZ SMILES ACDLabs 12.01 "c5ccc(C#N)c(c4nc3c1c(cc(Cl)cc1)c2ccccc2c3n4)c5C#N" +4DZ InChI InChI 1.03 "InChI=1S/C23H11ClN4/c24-15-8-9-18-19(10-15)16-6-1-2-7-17(16)21-22(18)28-23(27-21)20-13(11-25)4-3-5-14(20)12-26/h1-10H,(H,27,28)" +4DZ InChIKey InChI 1.03 BVFLHOOKHPFDCT-UHFFFAOYSA-N +4DZ SMILES_CANONICAL CACTVS 3.385 "Clc1ccc2c3[nH]c(nc3c4ccccc4c2c1)c5c(cccc5C#N)C#N" +4DZ SMILES CACTVS 3.385 "Clc1ccc2c3[nH]c(nc3c4ccccc4c2c1)c5c(cccc5C#N)C#N" +4DZ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)c3cc(ccc3c4c2nc([nH]4)c5c(cccc5C#N)C#N)Cl" +4DZ SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)c3cc(ccc3c4c2nc([nH]4)c5c(cccc5C#N)C#N)Cl" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -4DZ acedrg 243 "dictionary generator" -4DZ acedrg_database 11 "data source" -4DZ rdkit 2017.03.2 "Chemoinformatics tool" -4DZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4DZ acedrg 326 "dictionary generator" +4DZ acedrg_database 12 "data source" +4DZ rdkit 2023.03.3 "Chemoinformatics tool" +4DZ servalcat 0.4.120 'optimization tool' diff --git a/4/4EJ.cif b/4/4EJ.cif index d25519bff..ca4447a2a 100644 --- a/4/4EJ.cif +++ b/4/4EJ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,112 +7,159 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -4EJ 4EJ 4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile NON-POLYMER 40 25 . -# +4EJ 4EJ "4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile" NON-POLYMER 40 25 . + data_comp_4EJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -4EJ C1 C CR6 0 -29.064 -8.854 -5.276 -4EJ C2 C CR16 0 -29.970 -7.803 -5.184 -4EJ C3 C CR16 0 -30.257 -7.036 -6.303 -4EJ C11 C CR16 0 -27.595 -4.275 -11.185 -4EJ C12 C CR6 0 -26.928 -4.959 -10.084 -4EJ C13 C CH2 0 -24.799 -5.558 -8.976 -4EJ C14 C CR6 0 -24.658 -7.034 -9.277 -4EJ C15 C CR16 0 -25.073 -7.992 -8.358 -4EJ C16 C CR16 0 -24.940 -9.346 -8.641 -4EJ C17 C CR16 0 -24.393 -9.754 -9.841 -4EJ C18 C CR16 0 -23.977 -8.814 -10.760 -4EJ C19 C CR16 0 -24.108 -7.459 -10.481 -4EJ N N NSP 0 -28.532 -10.326 -3.214 -4EJ C C CSP 0 -28.766 -9.651 -4.114 -4EJ C6 C CR16 0 -28.447 -9.135 -6.489 -4EJ C5 C CR16 0 -28.735 -8.367 -7.607 -4EJ C4 C CR6 0 -29.643 -7.306 -7.530 -4EJ C7 C CR5 0 -29.947 -6.494 -8.718 -4EJ N4 N NT 0 -29.003 -5.781 -9.466 -4EJ C9 C CR56 0 -29.703 -5.164 -10.484 -4EJ N1 N NRD5 0 -31.030 -5.452 -10.416 -4EJ C8 C CR15 0 -31.158 -6.275 -9.317 -4EJ N3 N NRD6 0 -27.636 -5.717 -9.214 -4EJ C10 C CR16 0 -28.960 -4.367 -11.395 -4EJ N2 N NH1 0 -25.616 -4.830 -9.934 -4EJ H H H 0 -30.391 -7.608 -4.366 -4EJ H1 H H 0 -30.887 -6.307 -6.235 -4EJ H6 H H 0 -27.080 -3.752 -11.776 -4EJ H9 H H 0 -23.907 -5.156 -8.961 -4EJ H8 H H 0 -25.184 -5.447 -8.084 -4EJ H10 H H 0 -25.448 -7.721 -7.536 -4EJ H11 H H 0 -25.225 -9.988 -8.011 -4EJ H12 H H 0 -24.303 -10.674 -10.032 -4EJ H13 H H 0 -23.603 -9.090 -11.581 -4EJ H14 H H 0 -23.822 -6.820 -11.115 -4EJ H3 H H 0 -27.833 -9.845 -6.557 -4EJ H2 H H 0 -28.303 -8.566 -8.448 -4EJ H4 H H 0 -31.995 -6.627 -9.040 -4EJ H5 H H 0 -29.380 -3.923 -12.107 -4EJ H7 H H 0 -25.224 -4.261 -10.452 +4EJ C1 C1 C CR6 0 -29.300 -8.906 -5.183 +4EJ C2 C2 C CR16 0 -30.534 -8.315 -5.403 +4EJ C3 C3 C CR16 0 -30.730 -7.512 -6.510 +4EJ C11 C4 C CR16 0 -27.566 -4.321 -11.307 +4EJ C12 C5 C CR6 0 -26.886 -5.025 -10.265 +4EJ C13 C6 C CH2 0 -24.669 -5.568 -9.235 +4EJ C14 C7 C CR6 0 -24.458 -7.048 -9.449 +4EJ C15 C8 C CR16 0 -24.856 -7.978 -8.499 +4EJ C16 C9 C CR16 0 -24.654 -9.333 -8.708 +4EJ C17 C10 C CR16 0 -24.049 -9.772 -9.862 +4EJ C18 C11 C CR16 0 -23.646 -8.863 -10.810 +4EJ C19 C12 C CR16 0 -23.846 -7.507 -10.606 +4EJ N N1 N NSP 0 -28.932 -10.405 -3.112 +4EJ C C13 C CSP 0 -29.095 -9.741 -4.029 +4EJ C6 C14 C CR16 0 -28.265 -8.690 -6.078 +4EJ C5 C15 C CR16 0 -28.460 -7.881 -7.181 +4EJ C4 C16 C CR6 0 -29.703 -7.292 -7.436 +4EJ C7 C17 C CR5 0 -29.922 -6.415 -8.612 +4EJ N4 N2 N NH0 0 -28.970 -5.799 -9.431 +4EJ C9 C18 C CR56 0 -29.653 -5.119 -10.404 +4EJ N1 N3 N N20 0 -30.998 -5.307 -10.260 +4EJ C8 C19 C CR15 0 -31.152 -6.098 -9.190 +4EJ N3 N4 N N20 0 -27.601 -5.735 -9.376 +4EJ C10 C20 C CR16 0 -28.940 -4.371 -11.371 +4EJ N2 N5 N NH1 0 -25.558 -4.956 -10.217 +4EJ H H H H 0 -31.244 -8.457 -4.798 +4EJ H1 H1 H H 0 -31.585 -7.112 -6.648 +4EJ H6 H6 H H 0 -27.083 -3.826 -11.947 +4EJ H9 H9 H H 0 -25.037 -5.418 -8.338 +4EJ H8 H8 H H 0 -23.800 -5.118 -9.275 +4EJ H10 H10 H H 0 -25.273 -7.685 -7.704 +4EJ H11 H11 H H 0 -24.932 -9.955 -8.055 +4EJ H12 H12 H H 0 -23.911 -10.695 -10.002 +4EJ H13 H13 H H 0 -23.230 -9.163 -11.603 +4EJ H14 H14 H H 0 -23.566 -6.889 -11.263 +4EJ H3 H3 H H 0 -27.422 -9.089 -5.935 +4EJ H2 H2 H H 0 -27.745 -7.752 -7.792 +4EJ H4 H4 H H 0 -31.984 -6.383 -8.867 +4EJ H5 H5 H H 0 -29.402 -3.917 -12.042 +4EJ H7 H7 H H 0 -25.139 -4.500 -10.831 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4EJ C1 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +4EJ C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +4EJ C3 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +4EJ C11 C[6](C[6]C[5a,6]H)(C[6]N[6]N)(H){1|N<2>,1|N<3>} +4EJ C12 C[6](N[6]N[5a,6])(C[6]C[6]H)(NCH){1|H<1>,2|C<3>} +4EJ C13 C(C[6a]C[6a]2)(NC[6]H)(H)2 +4EJ C14 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +4EJ C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +4EJ C16 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +4EJ C17 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +4EJ C18 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +4EJ C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +4EJ N N(CC[6a]) +4EJ C C(C[6a]C[6a]2)(N) +4EJ C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +4EJ C5 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +4EJ C4 C[6a](C[5a]N[5a,6]C[5a])(C[6a]C[6a]H)2{2|C<3>,2|N<2>,3|H<1>} +4EJ C7 C[5a](N[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>} +4EJ N4 N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]C[6a])(N[6]C[6]){1|N<3>,2|H<1>,3|C<3>} +4EJ C9 C[5a,6](N[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]H){2|C<3>,2|H<1>} +4EJ N1 N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>} +4EJ C8 C[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6])(H){1|N<2>,3|C<3>} +4EJ N3 N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]N){1|H<1>,1|N<2>,3|C<3>} +4EJ C10 C[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]H)(H){1|N<2>,1|N<3>,2|C<3>} +4EJ N2 N(C[6]C[6]N[6])(CC[6a]HH)(H) +4EJ H H(C[6a]C[6a]2) +4EJ H1 H(C[6a]C[6a]2) +4EJ H6 H(C[6]C[6]2) +4EJ H9 H(CC[6a]HN) +4EJ H8 H(CC[6a]HN) +4EJ H10 H(C[6a]C[6a]2) +4EJ H11 H(C[6a]C[6a]2) +4EJ H12 H(C[6a]C[6a]2) +4EJ H13 H(C[6a]C[6a]2) +4EJ H14 H(C[6a]C[6a]2) +4EJ H3 H(C[6a]C[6a]2) +4EJ H2 H(C[6a]C[6a]2) +4EJ H4 H(C[5a]C[5a]N[5a]) +4EJ H5 H(C[6]C[5a,6]C[6]) +4EJ H7 H(NC[6]C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -4EJ C11 C10 DOUBLE y 1.369 0.0200 1.369 0.0200 -4EJ C11 C12 SINGLE y 1.430 0.0200 1.430 0.0200 -4EJ C9 C10 SINGLE y 1.416 0.0189 1.416 0.0189 -4EJ C12 N2 SINGLE n 1.321 0.0112 1.321 0.0112 -4EJ C12 N3 DOUBLE y 1.327 0.0200 1.327 0.0200 -4EJ C18 C19 DOUBLE y 1.386 0.0100 1.386 0.0100 -4EJ C17 C18 SINGLE y 1.374 0.0127 1.374 0.0127 -4EJ C13 N2 SINGLE n 1.451 0.0120 1.451 0.0120 -4EJ C14 C19 SINGLE y 1.386 0.0100 1.386 0.0100 -4EJ C9 N1 DOUBLE y 1.345 0.0200 1.345 0.0200 -4EJ N4 C9 SINGLE y 1.380 0.0200 1.380 0.0200 -4EJ N1 C8 SINGLE y 1.375 0.0145 1.375 0.0145 -4EJ N4 N3 SINGLE y 1.389 0.0100 1.389 0.0100 -4EJ C7 N4 SINGLE y 1.413 0.0200 1.413 0.0200 -4EJ C16 C17 DOUBLE y 1.376 0.0124 1.376 0.0124 -4EJ C13 C14 SINGLE n 1.512 0.0100 1.512 0.0100 -4EJ C14 C15 DOUBLE y 1.386 0.0100 1.386 0.0100 -4EJ C7 C8 DOUBLE y 1.371 0.0104 1.371 0.0104 -4EJ C4 C7 SINGLE n 1.471 0.0100 1.471 0.0100 -4EJ C15 C16 SINGLE y 1.386 0.0100 1.386 0.0100 -4EJ C5 C4 DOUBLE y 1.395 0.0100 1.395 0.0100 -4EJ C6 C5 SINGLE y 1.383 0.0100 1.383 0.0100 -4EJ C3 C4 SINGLE y 1.395 0.0100 1.395 0.0100 -4EJ C1 C6 DOUBLE y 1.386 0.0109 1.386 0.0109 -4EJ C2 C3 DOUBLE y 1.383 0.0100 1.383 0.0100 -4EJ C1 C2 SINGLE y 1.386 0.0109 1.386 0.0109 -4EJ C1 C SINGLE n 1.441 0.0112 1.441 0.0112 -4EJ N C TRIPLE n 1.149 0.0200 1.149 0.0200 -4EJ C2 H SINGLE n 1.082 0.0130 0.941 0.0168 -4EJ C3 H1 SINGLE n 1.082 0.0130 0.966 0.0200 -4EJ C11 H6 SINGLE n 1.082 0.0130 0.942 0.0156 -4EJ C13 H9 SINGLE n 1.089 0.0100 0.978 0.0110 -4EJ C13 H8 SINGLE n 1.089 0.0100 0.978 0.0110 -4EJ C15 H10 SINGLE n 1.082 0.0130 0.944 0.0174 -4EJ C16 H11 SINGLE n 1.082 0.0130 0.944 0.0175 -4EJ C17 H12 SINGLE n 1.082 0.0130 0.944 0.0161 -4EJ C18 H13 SINGLE n 1.082 0.0130 0.944 0.0175 -4EJ C19 H14 SINGLE n 1.082 0.0130 0.944 0.0174 -4EJ C6 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -4EJ C5 H2 SINGLE n 1.082 0.0130 0.966 0.0200 -4EJ C8 H4 SINGLE n 1.082 0.0130 0.949 0.0200 -4EJ C10 H5 SINGLE n 1.082 0.0130 0.939 0.0160 -4EJ N2 H7 SINGLE n 1.016 0.0100 0.862 0.0200 +4EJ C11 C10 DOUBLE n 1.370 0.0200 1.370 0.0200 +4EJ C11 C12 SINGLE n 1.420 0.0200 1.420 0.0200 +4EJ C9 C10 SINGLE n 1.412 0.0100 1.412 0.0100 +4EJ C12 N2 SINGLE n 1.321 0.0120 1.321 0.0120 +4EJ C12 N3 DOUBLE n 1.325 0.0200 1.325 0.0200 +4EJ C18 C19 DOUBLE y 1.386 0.0131 1.386 0.0131 +4EJ C17 C18 SINGLE y 1.375 0.0155 1.375 0.0155 +4EJ C13 N2 SINGLE n 1.456 0.0100 1.456 0.0100 +4EJ C14 C19 SINGLE y 1.386 0.0102 1.386 0.0102 +4EJ C9 N1 DOUBLE y 1.372 0.0200 1.372 0.0200 +4EJ N4 C9 SINGLE y 1.361 0.0154 1.361 0.0154 +4EJ N1 C8 SINGLE y 1.342 0.0200 1.342 0.0200 +4EJ N4 N3 SINGLE n 1.366 0.0100 1.366 0.0100 +4EJ C7 N4 SINGLE y 1.376 0.0200 1.376 0.0200 +4EJ C16 C17 DOUBLE y 1.376 0.0151 1.376 0.0151 +4EJ C13 C14 SINGLE n 1.508 0.0100 1.508 0.0100 +4EJ C14 C15 DOUBLE y 1.386 0.0102 1.386 0.0102 +4EJ C7 C8 DOUBLE y 1.381 0.0200 1.381 0.0200 +4EJ C4 C7 SINGLE n 1.474 0.0100 1.474 0.0100 +4EJ C15 C16 SINGLE y 1.386 0.0131 1.386 0.0131 +4EJ C5 C4 DOUBLE y 1.394 0.0111 1.394 0.0111 +4EJ C6 C5 SINGLE y 1.382 0.0100 1.382 0.0100 +4EJ C3 C4 SINGLE y 1.394 0.0111 1.394 0.0111 +4EJ C1 C6 DOUBLE y 1.388 0.0115 1.388 0.0115 +4EJ C2 C3 DOUBLE y 1.382 0.0100 1.382 0.0100 +4EJ C1 C2 SINGLE y 1.388 0.0115 1.388 0.0115 +4EJ C1 C SINGLE n 1.440 0.0107 1.440 0.0107 +4EJ N C TRIPLE n 1.143 0.0104 1.143 0.0104 +4EJ C2 H SINGLE n 1.085 0.0150 0.943 0.0163 +4EJ C3 H1 SINGLE n 1.085 0.0150 0.956 0.0200 +4EJ C11 H6 SINGLE n 1.085 0.0150 0.942 0.0178 +4EJ C13 H9 SINGLE n 1.092 0.0100 0.980 0.0126 +4EJ C13 H8 SINGLE n 1.092 0.0100 0.980 0.0126 +4EJ C15 H10 SINGLE n 1.085 0.0150 0.944 0.0143 +4EJ C16 H11 SINGLE n 1.085 0.0150 0.944 0.0180 +4EJ C17 H12 SINGLE n 1.085 0.0150 0.944 0.0170 +4EJ C18 H13 SINGLE n 1.085 0.0150 0.944 0.0180 +4EJ C19 H14 SINGLE n 1.085 0.0150 0.944 0.0143 +4EJ C6 H3 SINGLE n 1.085 0.0150 0.943 0.0163 +4EJ C5 H2 SINGLE n 1.085 0.0150 0.956 0.0200 +4EJ C8 H4 SINGLE n 1.085 0.0150 0.937 0.0100 +4EJ C10 H5 SINGLE n 1.085 0.0150 0.933 0.0106 +4EJ N2 H7 SINGLE n 1.013 0.0120 0.870 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -121,75 +167,76 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -4EJ C6 C1 C2 120.109 1.50 -4EJ C6 C1 C 119.945 1.50 -4EJ C2 C1 C 119.945 1.50 -4EJ C3 C2 C1 119.926 1.50 -4EJ C3 C2 H 119.682 1.50 -4EJ C1 C2 H 120.392 1.50 -4EJ C4 C3 C2 120.635 1.50 -4EJ C4 C3 H1 119.659 1.50 -4EJ C2 C3 H1 119.705 1.50 -4EJ C10 C11 C12 122.622 2.50 -4EJ C10 C11 H6 118.828 1.50 -4EJ C12 C11 H6 118.550 2.56 -4EJ C11 C12 N2 119.544 2.97 -4EJ C11 C12 N3 121.296 1.66 -4EJ N2 C12 N3 119.160 1.50 -4EJ N2 C13 C14 113.886 1.50 -4EJ N2 C13 H9 108.741 1.50 -4EJ N2 C13 H8 108.741 1.50 -4EJ C14 C13 H9 108.856 1.50 -4EJ C14 C13 H8 108.856 1.50 -4EJ H9 C13 H8 107.660 1.50 -4EJ C19 C14 C13 120.710 1.50 -4EJ C19 C14 C15 118.580 1.50 -4EJ C13 C14 C15 120.710 1.50 -4EJ C14 C15 C16 120.442 1.50 -4EJ C14 C15 H10 119.742 1.50 -4EJ C16 C15 H10 119.815 1.50 -4EJ C17 C16 C15 120.273 1.50 -4EJ C17 C16 H11 119.909 1.50 -4EJ C15 C16 H11 119.818 1.50 -4EJ C18 C17 C16 119.997 1.50 -4EJ C18 C17 H12 119.998 1.50 -4EJ C16 C17 H12 119.998 1.50 -4EJ C19 C18 C17 120.273 1.50 -4EJ C19 C18 H13 119.818 1.50 -4EJ C17 C18 H13 119.909 1.50 -4EJ C18 C19 C14 120.442 1.50 -4EJ C18 C19 H14 119.815 1.50 -4EJ C14 C19 H14 119.742 1.50 -4EJ C1 C N 177.968 1.50 -4EJ C5 C6 C1 119.926 1.50 -4EJ C5 C6 H3 119.682 1.50 -4EJ C1 C6 H3 120.392 1.50 -4EJ C4 C5 C6 120.635 1.50 -4EJ C4 C5 H2 119.659 1.50 -4EJ C6 C5 H2 119.705 1.50 -4EJ C7 C4 C5 120.617 2.56 -4EJ C7 C4 C3 120.617 2.56 -4EJ C5 C4 C3 118.767 1.50 -4EJ N4 C7 C8 108.351 1.70 -4EJ N4 C7 C4 124.348 1.50 -4EJ C8 C7 C4 127.301 2.56 -4EJ C9 N4 N3 128.423 1.50 -4EJ C9 N4 C7 106.056 1.50 -4EJ N3 N4 C7 124.514 1.50 -4EJ C10 C9 N1 130.121 3.00 -4EJ C10 C9 N4 119.714 1.50 -4EJ N1 C9 N4 110.165 1.50 -4EJ C9 N1 C8 103.357 1.50 -4EJ N1 C8 C7 111.478 1.50 -4EJ N1 C8 H4 122.320 1.67 -4EJ C7 C8 H4 126.202 3.00 -4EJ C12 N3 N4 115.193 1.50 -4EJ C11 C10 C9 117.894 1.55 -4EJ C11 C10 H5 121.235 1.50 -4EJ C9 C10 H5 120.872 1.50 -4EJ C12 N2 C13 123.443 2.31 -4EJ C12 N2 H7 117.482 2.30 -4EJ C13 N2 H7 119.076 1.50 +4EJ C6 C1 C2 120.194 1.50 +4EJ C6 C1 C 119.903 1.50 +4EJ C2 C1 C 119.903 1.50 +4EJ C3 C2 C1 119.982 1.50 +4EJ C3 C2 H 119.717 1.50 +4EJ C1 C2 H 120.301 1.50 +4EJ C4 C3 C2 120.533 1.50 +4EJ C4 C3 H1 119.711 1.50 +4EJ C2 C3 H1 119.756 1.50 +4EJ C10 C11 C12 120.290 1.50 +4EJ C10 C11 H6 119.975 1.50 +4EJ C12 C11 H6 119.734 3.00 +4EJ C11 C12 N2 118.429 3.00 +4EJ C11 C12 N3 121.312 1.50 +4EJ N2 C12 N3 120.259 3.00 +4EJ N2 C13 C14 112.853 3.00 +4EJ N2 C13 H9 109.036 1.50 +4EJ N2 C13 H8 109.036 1.50 +4EJ C14 C13 H9 108.984 1.50 +4EJ C14 C13 H8 108.984 1.50 +4EJ H9 C13 H8 107.751 1.50 +4EJ C19 C14 C13 120.716 2.04 +4EJ C19 C14 C15 118.568 1.50 +4EJ C13 C14 C15 120.716 2.04 +4EJ C14 C15 C16 120.461 1.50 +4EJ C14 C15 H10 119.732 1.50 +4EJ C16 C15 H10 119.807 1.50 +4EJ C17 C16 C15 120.272 1.50 +4EJ C17 C16 H11 119.919 1.50 +4EJ C15 C16 H11 119.809 1.50 +4EJ C18 C17 C16 119.965 1.50 +4EJ C18 C17 H12 120.018 1.50 +4EJ C16 C17 H12 120.018 1.50 +4EJ C19 C18 C17 120.272 1.50 +4EJ C19 C18 H13 119.809 1.50 +4EJ C17 C18 H13 119.919 1.50 +4EJ C18 C19 C14 120.461 1.50 +4EJ C18 C19 H14 119.807 1.50 +4EJ C14 C19 H14 119.732 1.50 +4EJ C1 C N 180.000 3.00 +4EJ C5 C6 C1 119.982 1.50 +4EJ C5 C6 H3 119.717 1.50 +4EJ C1 C6 H3 120.301 1.50 +4EJ C4 C5 C6 120.533 1.50 +4EJ C4 C5 H2 119.711 1.50 +4EJ C6 C5 H2 119.756 1.50 +4EJ C7 C4 C5 120.612 3.00 +4EJ C7 C4 C3 120.612 3.00 +4EJ C5 C4 C3 118.777 1.50 +4EJ N4 C7 C8 107.959 2.19 +4EJ N4 C7 C4 125.129 3.00 +4EJ C8 C7 C4 126.912 1.50 +4EJ C9 N4 N3 121.574 1.94 +4EJ C9 N4 C7 107.492 2.01 +4EJ N3 N4 C7 130.933 2.19 +4EJ C10 C9 N1 131.777 3.00 +4EJ C10 C9 N4 119.596 1.50 +4EJ N1 C9 N4 108.628 3.00 +4EJ C9 N1 C8 105.320 1.70 +4EJ N1 C8 C7 110.600 1.50 +4EJ N1 C8 H4 124.495 1.50 +4EJ C7 C8 H4 124.904 1.50 +4EJ C12 N3 N4 118.289 2.79 +4EJ C11 C10 C9 118.939 1.50 +4EJ C11 C10 H5 120.887 1.50 +4EJ C9 C10 H5 120.175 1.50 +4EJ C12 N2 C13 123.795 3.00 +4EJ C12 N2 H7 118.657 3.00 +4EJ C13 N2 H7 117.547 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -200,99 +247,137 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -4EJ const_63 C C1 C2 C3 180.000 10.0 2 -4EJ other_tor_1 N C C1 C6 90.000 10.0 1 -4EJ const_27 C C1 C6 C5 180.000 10.0 2 -4EJ const_sp2_sp2_9 C17 C18 C19 C14 0.000 5.0 2 -4EJ const_29 C4 C5 C6 C1 0.000 10.0 2 -4EJ const_35 C7 C4 C5 C6 180.000 10.0 2 -4EJ sp2_sp2_21 C5 C4 C7 N4 180.000 5.0 2 -4EJ const_45 C8 C7 N4 C9 0.000 10.0 2 -4EJ const_57 N4 C7 C8 N1 0.000 10.0 2 -4EJ const_sp2_sp2_1 C10 C9 N4 N3 0.000 5.0 2 -4EJ sp2_sp2_9 C12 N3 N4 C9 0.000 5.0 2 -4EJ const_50 C10 C9 N1 C8 180.000 10.0 2 -4EJ sp2_sp2_6 C11 C10 C9 N1 180.000 5.0 2 -4EJ const_41 C1 C2 C3 C4 0.000 10.0 2 -4EJ const_51 C7 C8 N1 C9 0.000 10.0 2 -4EJ const_38 C2 C3 C4 C7 180.000 10.0 2 -4EJ sp2_sp2_1 C9 C10 C11 C12 0.000 5.0 2 -4EJ sp2_sp2_14 C10 C11 C12 N2 180.000 5.0 2 -4EJ sp2_sp2_12 N2 C12 N3 N4 180.000 5.0 2 -4EJ sp2_sp2_17 C11 C12 N2 C13 180.000 5.0 2 -4EJ sp2_sp3_2 C12 N2 C13 C14 120.000 10.0 6 -4EJ sp2_sp3_8 C19 C14 C13 N2 -90.000 10.0 6 -4EJ const_sp2_sp2_7 C13 C14 C19 C18 180.000 5.0 2 -4EJ const_55 C13 C14 C15 C16 180.000 10.0 2 -4EJ const_21 C14 C15 C16 C17 0.000 10.0 2 -4EJ const_17 C15 C16 C17 C18 0.000 10.0 2 -4EJ const_13 C16 C17 C18 C19 0.000 10.0 2 +4EJ const_0 C C1 C2 C3 180.000 0.0 1 +4EJ const_1 C C1 C6 C5 180.000 0.0 1 +4EJ const_2 C17 C18 C19 C14 0.000 0.0 1 +4EJ const_3 C4 C5 C6 C1 0.000 0.0 1 +4EJ const_4 C7 C4 C5 C6 180.000 0.0 1 +4EJ sp2_sp2_1 C5 C4 C7 N4 180.000 5.0 2 +4EJ const_5 C8 C7 N4 C9 0.000 0.0 1 +4EJ const_6 N4 C7 C8 N1 0.000 0.0 1 +4EJ const_7 C10 C9 N4 N3 0.000 0.0 1 +4EJ sp2_sp2_2 C12 N3 N4 C9 0.000 5.0 1 +4EJ const_8 C10 C9 N1 C8 180.000 0.0 1 +4EJ sp2_sp2_3 C11 C10 C9 N1 180.000 5.0 1 +4EJ const_9 C1 C2 C3 C4 0.000 0.0 1 +4EJ const_10 C7 C8 N1 C9 0.000 0.0 1 +4EJ const_11 C2 C3 C4 C7 180.000 0.0 1 +4EJ sp2_sp2_4 C9 C10 C11 C12 0.000 5.0 1 +4EJ sp2_sp2_5 C10 C11 C12 N2 180.000 5.0 1 +4EJ sp2_sp2_6 N2 C12 N3 N4 180.000 5.0 1 +4EJ sp2_sp2_7 C11 C12 N2 C13 180.000 5.0 2 +4EJ sp2_sp3_1 C12 N2 C13 C14 120.000 20.0 6 +4EJ sp2_sp3_2 C19 C14 C13 N2 -90.000 20.0 6 +4EJ const_12 C13 C14 C19 C18 180.000 0.0 1 +4EJ const_13 C13 C14 C15 C16 180.000 0.0 1 +4EJ const_14 C14 C15 C16 C17 0.000 0.0 1 +4EJ const_15 C15 C16 C17 C18 0.000 0.0 1 +4EJ const_16 C16 C17 C18 C19 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -4EJ plan-1 C10 0.020 -4EJ plan-1 C11 0.020 -4EJ plan-1 C12 0.020 -4EJ plan-1 C4 0.020 -4EJ plan-1 C7 0.020 -4EJ plan-1 C8 0.020 -4EJ plan-1 C9 0.020 -4EJ plan-1 H4 0.020 -4EJ plan-1 H5 0.020 -4EJ plan-1 H6 0.020 -4EJ plan-1 N1 0.020 -4EJ plan-1 N2 0.020 -4EJ plan-1 N3 0.020 -4EJ plan-1 N4 0.020 -4EJ plan-2 C 0.020 -4EJ plan-2 C1 0.020 -4EJ plan-2 C2 0.020 -4EJ plan-2 C3 0.020 -4EJ plan-2 C4 0.020 -4EJ plan-2 C5 0.020 -4EJ plan-2 C6 0.020 -4EJ plan-2 C7 0.020 -4EJ plan-2 H 0.020 -4EJ plan-2 H1 0.020 -4EJ plan-2 H2 0.020 -4EJ plan-2 H3 0.020 -4EJ plan-3 C13 0.020 -4EJ plan-3 C14 0.020 -4EJ plan-3 C15 0.020 -4EJ plan-3 C16 0.020 -4EJ plan-3 C17 0.020 -4EJ plan-3 C18 0.020 -4EJ plan-3 C19 0.020 -4EJ plan-3 H10 0.020 -4EJ plan-3 H11 0.020 -4EJ plan-3 H12 0.020 -4EJ plan-3 H13 0.020 -4EJ plan-3 H14 0.020 -4EJ plan-4 C12 0.020 -4EJ plan-4 C13 0.020 -4EJ plan-4 H7 0.020 -4EJ plan-4 N2 0.020 +4EJ plan-1 C 0.020 +4EJ plan-1 C1 0.020 +4EJ plan-1 C2 0.020 +4EJ plan-1 C3 0.020 +4EJ plan-1 C4 0.020 +4EJ plan-1 C5 0.020 +4EJ plan-1 C6 0.020 +4EJ plan-1 C7 0.020 +4EJ plan-1 H 0.020 +4EJ plan-1 H1 0.020 +4EJ plan-1 H2 0.020 +4EJ plan-1 H3 0.020 +4EJ plan-2 C13 0.020 +4EJ plan-2 C14 0.020 +4EJ plan-2 C15 0.020 +4EJ plan-2 C16 0.020 +4EJ plan-2 C17 0.020 +4EJ plan-2 C18 0.020 +4EJ plan-2 C19 0.020 +4EJ plan-2 H10 0.020 +4EJ plan-2 H11 0.020 +4EJ plan-2 H12 0.020 +4EJ plan-2 H13 0.020 +4EJ plan-2 H14 0.020 +4EJ plan-3 C10 0.020 +4EJ plan-3 C4 0.020 +4EJ plan-3 C7 0.020 +4EJ plan-3 C8 0.020 +4EJ plan-3 C9 0.020 +4EJ plan-3 H4 0.020 +4EJ plan-3 N1 0.020 +4EJ plan-3 N3 0.020 +4EJ plan-3 N4 0.020 +4EJ plan-4 C10 0.020 +4EJ plan-4 C11 0.020 +4EJ plan-4 C12 0.020 +4EJ plan-4 H6 0.020 +4EJ plan-5 C11 0.020 +4EJ plan-5 C12 0.020 +4EJ plan-5 N2 0.020 +4EJ plan-5 N3 0.020 +4EJ plan-6 C10 0.020 +4EJ plan-6 C11 0.020 +4EJ plan-6 C9 0.020 +4EJ plan-6 H5 0.020 +4EJ plan-7 C12 0.020 +4EJ plan-7 C13 0.020 +4EJ plan-7 H7 0.020 +4EJ plan-7 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +4EJ ring-1 C1 YES +4EJ ring-1 C2 YES +4EJ ring-1 C3 YES +4EJ ring-1 C6 YES +4EJ ring-1 C5 YES +4EJ ring-1 C4 YES +4EJ ring-2 C14 YES +4EJ ring-2 C15 YES +4EJ ring-2 C16 YES +4EJ ring-2 C17 YES +4EJ ring-2 C18 YES +4EJ ring-2 C19 YES +4EJ ring-3 C7 YES +4EJ ring-3 N4 YES +4EJ ring-3 C9 YES +4EJ ring-3 N1 YES +4EJ ring-3 C8 YES +4EJ ring-4 C11 NO +4EJ ring-4 C12 NO +4EJ ring-4 N4 NO +4EJ ring-4 C9 NO +4EJ ring-4 N3 NO +4EJ ring-4 C10 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -4EJ SMILES ACDLabs 12.01 c1(ccc(cc1)c3n2nc(ccc2nc3)NCc4ccccc4)C#N -4EJ InChI InChI 1.03 InChI=1S/C20H15N5/c21-12-15-6-8-17(9-7-15)18-14-23-20-11-10-19(24-25(18)20)22-13-16-4-2-1-3-5-16/h1-11,14H,13H2,(H,22,24) -4EJ InChIKey InChI 1.03 OXQTXNVWTNDAQF-UHFFFAOYSA-N -4EJ SMILES_CANONICAL CACTVS 3.385 N#Cc1ccc(cc1)c2cnc3ccc(NCc4ccccc4)nn23 -4EJ SMILES CACTVS 3.385 N#Cc1ccc(cc1)c2cnc3ccc(NCc4ccccc4)nn23 -4EJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1ccc(cc1)CNc2ccc3ncc(n3n2)c4ccc(cc4)C#N -4EJ SMILES "OpenEye OEToolkits" 1.9.2 c1ccc(cc1)CNc2ccc3ncc(n3n2)c4ccc(cc4)C#N +4EJ SMILES ACDLabs 12.01 "c1(ccc(cc1)c3n2nc(ccc2nc3)NCc4ccccc4)C#N" +4EJ InChI InChI 1.03 "InChI=1S/C20H15N5/c21-12-15-6-8-17(9-7-15)18-14-23-20-11-10-19(24-25(18)20)22-13-16-4-2-1-3-5-16/h1-11,14H,13H2,(H,22,24)" +4EJ InChIKey InChI 1.03 OXQTXNVWTNDAQF-UHFFFAOYSA-N +4EJ SMILES_CANONICAL CACTVS 3.385 "N#Cc1ccc(cc1)c2cnc3ccc(NCc4ccccc4)nn23" +4EJ SMILES CACTVS 3.385 "N#Cc1ccc(cc1)c2cnc3ccc(NCc4ccccc4)nn23" +4EJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)CNc2ccc3ncc(n3n2)c4ccc(cc4)C#N" +4EJ SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)CNc2ccc3ncc(n3n2)c4ccc(cc4)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -4EJ acedrg 243 "dictionary generator" -4EJ acedrg_database 11 "data source" -4EJ rdkit 2017.03.2 "Chemoinformatics tool" -4EJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4EJ acedrg 326 "dictionary generator" +4EJ acedrg_database 12 "data source" +4EJ rdkit 2023.03.3 "Chemoinformatics tool" +4EJ servalcat 0.4.120 'optimization tool' diff --git a/4/4F6.cif b/4/4F6.cif index 20eb737de..4624f3b2e 100644 --- a/4/4F6.cif +++ b/4/4F6.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,129 +7,184 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -4F6 4F6 4-{6-[(3R)-3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl}benzonitrile NON-POLYMER 48 30 . -# +4F6 4F6 "4-{6-[(3R)-3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl}benzonitrile" NON-POLYMER 48 30 . + data_comp_4F6 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -4F6 C1 C CR6 0 -21.022 -46.280 -14.492 -4F6 C2 C CR16 0 -20.444 -46.215 -15.731 -4F6 C3 C CR16 0 -19.072 -46.337 -15.807 -4F6 C11 C CR6 0 -18.101 -44.433 -11.248 -4F6 C12 C CR56 0 -17.420 -41.716 -11.573 -4F6 C13 C CR16 0 -18.113 -42.084 -10.392 -4F6 C14 C CR16 0 -18.447 -43.420 -10.239 -4F6 C15 C CR15 0 -16.370 -40.774 -13.224 -4F6 C16 C CR5 0 -16.454 -42.104 -13.537 -4F6 C17 C CR6 0 -15.957 -42.801 -14.734 -4F6 C18 C CR16 0 -16.399 -42.424 -16.006 -4F6 C19 C CR16 0 -15.937 -43.078 -17.138 -4F6 C20 C CR6 0 -15.026 -44.121 -17.014 -4F6 C21 C CR16 0 -14.578 -44.507 -15.756 -4F6 C22 C CR16 0 -15.041 -43.852 -14.625 -4F6 C23 C CSP 0 -14.545 -44.801 -18.190 -4F6 N5 N NSP 0 -14.172 -45.325 -19.143 -4F6 N3 N NT 0 -17.131 -42.716 -12.477 -4F6 N2 N NRD6 0 -17.438 -44.069 -12.374 -4F6 N4 N NRD5 0 -16.963 -40.510 -12.007 -4F6 N1 N NR6 0 -18.443 -45.802 -11.098 -4F6 C10 C CH2 0 -19.188 -46.231 -9.887 -4F6 C9 C CH2 0 -19.383 -47.725 -9.818 -4F6 O O O2 0 -18.237 -48.408 -10.306 -4F6 C8 C CH2 0 -18.138 -48.243 -11.714 -4F6 C7 C CH1 0 -18.084 -46.782 -12.156 -4F6 C5 C CR6 0 -18.921 -46.582 -13.412 -4F6 C6 C CR16 0 -20.305 -46.460 -13.333 -4F6 F F F 0 -22.372 -46.161 -14.399 -4F6 C4 C CR16 0 -18.315 -46.519 -14.662 -4F6 H1 H H 0 -20.969 -46.090 -16.507 -4F6 H2 H H 0 -18.645 -46.296 -16.651 -4F6 H12 H H 0 -18.336 -41.445 -9.742 -4F6 H13 H H 0 -18.907 -43.672 -9.459 -4F6 H14 H H 0 -15.964 -40.096 -13.750 -4F6 H15 H H 0 -17.032 -41.701 -16.097 -4F6 H16 H H 0 -16.243 -42.813 -17.987 -4F6 H17 H H 0 -13.961 -45.212 -15.666 -4F6 H18 H H 0 -14.728 -44.124 -13.752 -4F6 H10 H H 0 -18.694 -45.942 -9.089 -4F6 H11 H H 0 -20.064 -45.788 -9.878 -4F6 H8 H H 0 -20.173 -47.978 -10.341 -4F6 H9 H H 0 -19.539 -47.987 -8.887 -4F6 H7 H H 0 -18.906 -48.685 -12.145 -4F6 H6 H H 0 -17.320 -48.691 -12.026 -4F6 H5 H H 0 -17.142 -46.601 -12.402 -4F6 H4 H H 0 -20.741 -46.498 -12.510 -4F6 H3 H H 0 -17.382 -46.601 -14.731 +4F6 C1 C1 C CR6 0 -0.739 2.938 -0.256 +4F6 C2 C2 C CR16 0 -1.932 3.068 0.382 +4F6 C3 C3 C CR16 0 -2.854 2.058 0.229 +4F6 C11 C4 C CR6 0 -0.714 -2.113 -0.211 +4F6 C12 C5 C CR56 0 0.641 -2.719 2.163 +4F6 C13 C6 C CR16 0 -0.378 -3.591 1.710 +4F6 C14 C7 C CR16 0 -1.061 -3.299 0.546 +4F6 C15 C8 C CR15 0 2.213 -1.694 3.246 +4F6 C16 C9 C CR5 0 1.995 -0.957 2.086 +4F6 C17 C10 C CR6 0 2.657 0.314 1.707 +4F6 C18 C11 C CR16 0 2.700 0.743 0.377 +4F6 C19 C12 C CR16 0 3.305 1.937 0.032 +4F6 C20 C13 C CR6 0 3.846 2.749 1.015 +4F6 C21 C14 C CR16 0 3.788 2.358 2.343 +4F6 C22 C15 C CR16 0 3.190 1.159 2.685 +4F6 C23 C16 C CSP 0 4.467 3.998 0.658 +4F6 N5 N1 N NSP 0 4.959 4.990 0.374 +4F6 N3 N2 N NH0 0 0.960 -1.615 1.425 +4F6 N2 N3 N N20 0 0.298 -1.353 0.255 +4F6 N4 N4 N N20 0 1.420 -2.774 3.288 +4F6 N1 N5 N NH0 0 -1.397 -1.664 -1.428 +4F6 C10 C17 C CH2 0 -2.512 -2.460 -2.019 +4F6 C9 C18 C CH2 0 -2.924 -2.108 -3.434 +4F6 O O1 O O2 0 -2.817 -0.708 -3.696 +4F6 C8 C19 C CH2 0 -1.499 -0.177 -3.492 +4F6 C7 C20 C CH1 0 -0.993 -0.377 -2.061 +4F6 C5 C21 C CR6 0 -1.344 0.836 -1.197 +4F6 C6 C22 C CR16 0 -0.413 1.861 -1.037 +4F6 F F1 F F 0 0.181 3.926 -0.116 +4F6 C4 C23 C CR16 0 -2.567 0.953 -0.549 +4F6 H1 H1 H H 0 -2.120 3.825 0.911 +4F6 H2 H2 H H 0 -3.692 2.122 0.661 +4F6 H12 H12 H H 0 -0.583 -4.357 2.201 +4F6 H13 H13 H H 0 -1.744 -3.879 0.260 +4F6 H14 H14 H H 0 2.862 -1.494 3.892 +4F6 H15 H15 H H 0 2.344 0.187 -0.309 +4F6 H16 H16 H H 0 3.341 2.197 -0.874 +4F6 H17 H17 H H 0 4.155 2.906 3.017 +4F6 H18 H18 H H 0 3.158 0.900 3.604 +4F6 H10 H10 H H 0 -3.299 -2.370 -1.430 +4F6 H11 H11 H H 0 -2.256 -3.412 -2.005 +4F6 H8 H8 H H 0 -3.853 -2.385 -3.574 +4F6 H9 H9 H H 0 -2.364 -2.604 -4.069 +4F6 H7 H7 H H 0 -0.877 -0.606 -4.111 +4F6 H6 H6 H H 0 -1.511 0.777 -3.696 +4F6 H5 H5 H H 0 -0.009 -0.405 -2.151 +4F6 H4 H4 H H 0 0.420 1.817 -1.454 +4F6 H3 H3 H H 0 -3.208 0.272 -0.643 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4F6 C1 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|C<4>,1|H<1>} +4F6 C2 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +4F6 C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|F<1>} +4F6 C11 C[6](N[6]N[5a,6])(C[6]C[6]H)(N[6]C[6]2){2|C<4>,3|C<3>,4|H<1>} +4F6 C12 C[5a,6](N[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]H){2|C<3>,2|H<1>} +4F6 C13 C[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]H)(H){1|N<2>,1|N<3>,2|C<3>} +4F6 C14 C[6](C[6]C[5a,6]H)(C[6]N[6]2)(H){1|N<2>,1|N<3>,2|C<4>} +4F6 C15 C[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6])(H){1|N<2>,3|C<3>} +4F6 C16 C[5a](N[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>} +4F6 C17 C[6a](C[5a]N[5a,6]C[5a])(C[6a]C[6a]H)2{2|C<3>,2|N<2>,3|H<1>} +4F6 C18 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +4F6 C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +4F6 C20 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +4F6 C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +4F6 C22 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +4F6 C23 C(C[6a]C[6a]2)(N) +4F6 N5 N(CC[6a]) +4F6 N3 N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]C[6a])(N[6]C[6]){1|N<3>,2|H<1>,3|C<3>} +4F6 N2 N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]N[6]){1|H<1>,1|N<2>,2|C<4>,3|C<3>} +4F6 N4 N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>} +4F6 N1 N[6](C[6]C[6a]C[6]H)(C[6]C[6]N[6])(C[6]C[6]HH){1|N<3>,1|O<2>,3|C<3>,5|H<1>} +4F6 C10 C[6](C[6]O[6]HH)(N[6]C[6]2)(H)2{1|C<4>,1|H<1>,1|N<2>,2|C<3>} +4F6 C9 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +4F6 O O[6](C[6]C[6]HH)2{1|C<3>,1|N<3>,3|H<1>} +4F6 C8 C[6](C[6]C[6a]N[6]H)(O[6]C[6])(H)2{1|C<4>,2|H<1>,3|C<3>} +4F6 C7 C[6](C[6a]C[6a]2)(C[6]O[6]HH)(N[6]C[6]2)(H){1|C<4>,1|N<2>,3|C<3>,4|H<1>} +4F6 C5 C[6a](C[6]C[6]N[6]H)(C[6a]C[6a]H)2{1|C<4>,1|F<1>,1|O<2>,2|C<3>,3|H<1>} +4F6 C6 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]F)(H){1|C<3>,1|C<4>,1|N<3>,3|H<1>} +4F6 F F(C[6a]C[6a]2) +4F6 C4 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>,3|H<1>} +4F6 H1 H(C[6a]C[6a]2) +4F6 H2 H(C[6a]C[6a]2) +4F6 H12 H(C[6]C[5a,6]C[6]) +4F6 H13 H(C[6]C[6]2) +4F6 H14 H(C[5a]C[5a]N[5a]) +4F6 H15 H(C[6a]C[6a]2) +4F6 H16 H(C[6a]C[6a]2) +4F6 H17 H(C[6a]C[6a]2) +4F6 H18 H(C[6a]C[6a]2) +4F6 H10 H(C[6]C[6]N[6]H) +4F6 H11 H(C[6]C[6]N[6]H) +4F6 H8 H(C[6]C[6]O[6]H) +4F6 H9 H(C[6]C[6]O[6]H) +4F6 H7 H(C[6]C[6]O[6]H) +4F6 H6 H(C[6]C[6]O[6]H) +4F6 H5 H(C[6]C[6a]C[6]N[6]) +4F6 H4 H(C[6a]C[6a]2) +4F6 H3 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -4F6 C23 N5 TRIPLE n 1.149 0.0200 1.149 0.0200 -4F6 C20 C23 SINGLE n 1.441 0.0112 1.441 0.0112 -4F6 C19 C20 SINGLE y 1.386 0.0109 1.386 0.0109 -4F6 C20 C21 DOUBLE y 1.386 0.0109 1.386 0.0109 -4F6 C18 C19 DOUBLE y 1.383 0.0100 1.383 0.0100 -4F6 C21 C22 SINGLE y 1.383 0.0100 1.383 0.0100 -4F6 C2 C3 SINGLE y 1.375 0.0128 1.375 0.0128 -4F6 C1 C2 DOUBLE y 1.364 0.0125 1.364 0.0125 -4F6 C17 C18 SINGLE y 1.395 0.0100 1.395 0.0100 -4F6 C3 C4 DOUBLE y 1.381 0.0100 1.381 0.0100 -4F6 C1 F SINGLE n 1.359 0.0106 1.359 0.0106 -4F6 C1 C6 SINGLE y 1.370 0.0100 1.370 0.0100 -4F6 C17 C22 DOUBLE y 1.395 0.0100 1.395 0.0100 -4F6 C16 C17 SINGLE n 1.471 0.0100 1.471 0.0100 -4F6 C5 C4 SINGLE y 1.386 0.0100 1.386 0.0100 -4F6 C5 C6 DOUBLE y 1.387 0.0100 1.387 0.0100 -4F6 C7 C5 SINGLE n 1.519 0.0100 1.519 0.0100 -4F6 C15 C16 DOUBLE y 1.371 0.0104 1.371 0.0104 -4F6 C16 N3 SINGLE y 1.413 0.0200 1.413 0.0200 -4F6 C15 N4 SINGLE y 1.375 0.0145 1.375 0.0145 -4F6 N3 N2 SINGLE y 1.389 0.0100 1.389 0.0100 -4F6 C12 N3 SINGLE y 1.380 0.0200 1.380 0.0200 -4F6 C11 N2 DOUBLE y 1.327 0.0200 1.327 0.0200 -4F6 C8 C7 SINGLE n 1.520 0.0100 1.520 0.0100 -4F6 N1 C7 SINGLE n 1.471 0.0104 1.471 0.0104 -4F6 C12 N4 DOUBLE y 1.345 0.0200 1.345 0.0200 -4F6 O C8 SINGLE n 1.422 0.0100 1.422 0.0100 -4F6 C12 C13 SINGLE y 1.416 0.0189 1.416 0.0189 -4F6 C11 N1 SINGLE n 1.365 0.0200 1.365 0.0200 -4F6 C11 C14 SINGLE y 1.430 0.0200 1.430 0.0200 -4F6 N1 C10 SINGLE n 1.464 0.0153 1.464 0.0153 -4F6 C10 C9 SINGLE n 1.510 0.0110 1.510 0.0110 -4F6 C13 C14 DOUBLE y 1.369 0.0200 1.369 0.0200 -4F6 C9 O SINGLE n 1.422 0.0100 1.422 0.0100 -4F6 C2 H1 SINGLE n 1.082 0.0130 0.945 0.0200 -4F6 C3 H2 SINGLE n 1.082 0.0130 0.946 0.0200 -4F6 C13 H12 SINGLE n 1.082 0.0130 0.939 0.0160 -4F6 C14 H13 SINGLE n 1.082 0.0130 0.942 0.0156 -4F6 C15 H14 SINGLE n 1.082 0.0130 0.949 0.0200 -4F6 C18 H15 SINGLE n 1.082 0.0130 0.966 0.0200 -4F6 C19 H16 SINGLE n 1.082 0.0130 0.941 0.0168 -4F6 C21 H17 SINGLE n 1.082 0.0130 0.941 0.0168 -4F6 C22 H18 SINGLE n 1.082 0.0130 0.966 0.0200 -4F6 C10 H10 SINGLE n 1.089 0.0100 0.982 0.0100 -4F6 C10 H11 SINGLE n 1.089 0.0100 0.982 0.0100 -4F6 C9 H8 SINGLE n 1.089 0.0100 0.980 0.0155 -4F6 C9 H9 SINGLE n 1.089 0.0100 0.980 0.0155 -4F6 C8 H7 SINGLE n 1.089 0.0100 0.983 0.0194 -4F6 C8 H6 SINGLE n 1.089 0.0100 0.983 0.0194 -4F6 C7 H5 SINGLE n 1.089 0.0100 0.990 0.0153 -4F6 C6 H4 SINGLE n 1.082 0.0130 0.932 0.0100 -4F6 C4 H3 SINGLE n 1.082 0.0130 0.939 0.0183 +4F6 C23 N5 TRIPLE n 1.143 0.0104 1.143 0.0104 +4F6 C20 C23 SINGLE n 1.440 0.0107 1.440 0.0107 +4F6 C19 C20 SINGLE y 1.388 0.0115 1.388 0.0115 +4F6 C20 C21 DOUBLE y 1.388 0.0115 1.388 0.0115 +4F6 C18 C19 DOUBLE y 1.382 0.0100 1.382 0.0100 +4F6 C21 C22 SINGLE y 1.382 0.0100 1.382 0.0100 +4F6 C2 C3 SINGLE y 1.377 0.0120 1.377 0.0120 +4F6 C1 C2 DOUBLE y 1.361 0.0147 1.361 0.0147 +4F6 C17 C18 SINGLE y 1.394 0.0111 1.394 0.0111 +4F6 C3 C4 DOUBLE y 1.381 0.0100 1.381 0.0100 +4F6 C1 F SINGLE n 1.357 0.0196 1.357 0.0196 +4F6 C1 C6 SINGLE y 1.370 0.0100 1.370 0.0100 +4F6 C17 C22 DOUBLE y 1.394 0.0111 1.394 0.0111 +4F6 C16 C17 SINGLE n 1.474 0.0100 1.474 0.0100 +4F6 C5 C4 SINGLE y 1.386 0.0100 1.386 0.0100 +4F6 C5 C6 DOUBLE y 1.392 0.0100 1.392 0.0100 +4F6 C7 C5 SINGLE n 1.522 0.0100 1.522 0.0100 +4F6 C15 C16 DOUBLE y 1.381 0.0200 1.381 0.0200 +4F6 C16 N3 SINGLE y 1.376 0.0200 1.376 0.0200 +4F6 C15 N4 SINGLE y 1.342 0.0200 1.342 0.0200 +4F6 N3 N2 SINGLE n 1.366 0.0100 1.366 0.0100 +4F6 C12 N3 SINGLE y 1.361 0.0154 1.361 0.0154 +4F6 C11 N2 DOUBLE n 1.325 0.0200 1.325 0.0200 +4F6 C8 C7 SINGLE n 1.525 0.0100 1.525 0.0100 +4F6 N1 C7 SINGLE n 1.472 0.0107 1.472 0.0107 +4F6 C12 N4 DOUBLE y 1.372 0.0200 1.372 0.0200 +4F6 O C8 SINGLE n 1.423 0.0183 1.423 0.0183 +4F6 C12 C13 SINGLE n 1.412 0.0100 1.412 0.0100 +4F6 C11 N1 SINGLE n 1.395 0.0200 1.395 0.0200 +4F6 C11 C14 SINGLE n 1.420 0.0200 1.420 0.0200 +4F6 N1 C10 SINGLE n 1.466 0.0138 1.466 0.0138 +4F6 C10 C9 SINGLE n 1.511 0.0108 1.511 0.0108 +4F6 C13 C14 DOUBLE n 1.370 0.0200 1.370 0.0200 +4F6 C9 O SINGLE n 1.423 0.0112 1.423 0.0112 +4F6 C2 H1 SINGLE n 1.085 0.0150 0.943 0.0200 +4F6 C3 H2 SINGLE n 1.085 0.0150 0.945 0.0200 +4F6 C13 H12 SINGLE n 1.085 0.0150 0.933 0.0106 +4F6 C14 H13 SINGLE n 1.085 0.0150 0.942 0.0178 +4F6 C15 H14 SINGLE n 1.085 0.0150 0.937 0.0100 +4F6 C18 H15 SINGLE n 1.085 0.0150 0.956 0.0200 +4F6 C19 H16 SINGLE n 1.085 0.0150 0.943 0.0163 +4F6 C21 H17 SINGLE n 1.085 0.0150 0.943 0.0163 +4F6 C22 H18 SINGLE n 1.085 0.0150 0.956 0.0200 +4F6 C10 H10 SINGLE n 1.092 0.0100 0.987 0.0100 +4F6 C10 H11 SINGLE n 1.092 0.0100 0.987 0.0100 +4F6 C9 H8 SINGLE n 1.092 0.0100 0.979 0.0170 +4F6 C9 H9 SINGLE n 1.092 0.0100 0.979 0.0170 +4F6 C8 H7 SINGLE n 1.092 0.0100 0.975 0.0147 +4F6 C8 H6 SINGLE n 1.092 0.0100 0.975 0.0147 +4F6 C7 H5 SINGLE n 1.092 0.0100 0.988 0.0100 +4F6 C6 H4 SINGLE n 1.085 0.0150 0.932 0.0100 +4F6 C4 H3 SINGLE n 1.085 0.0150 0.940 0.0189 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -138,94 +192,95 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -4F6 C2 C1 F 118.407 1.50 -4F6 C2 C1 C6 123.472 1.50 -4F6 F C1 C6 118.121 1.50 -4F6 C3 C2 C1 117.843 1.50 -4F6 C3 C2 H1 121.163 1.50 -4F6 C1 C2 H1 120.994 1.50 -4F6 C2 C3 C4 120.692 1.50 -4F6 C2 C3 H2 119.584 1.50 -4F6 C4 C3 H2 119.724 1.50 -4F6 N2 C11 N1 117.765 1.55 -4F6 N2 C11 C14 122.847 1.66 -4F6 N1 C11 C14 119.388 2.88 -4F6 N3 C12 N4 110.165 1.50 -4F6 N3 C12 C13 119.714 1.50 -4F6 N4 C12 C13 130.121 3.00 -4F6 C12 C13 C14 117.894 1.55 -4F6 C12 C13 H12 120.872 1.50 -4F6 C14 C13 H12 121.235 1.50 -4F6 C11 C14 C13 122.622 2.50 -4F6 C11 C14 H13 118.550 2.56 -4F6 C13 C14 H13 118.828 1.50 -4F6 C16 C15 N4 111.478 1.50 -4F6 C16 C15 H14 126.202 3.00 -4F6 N4 C15 H14 122.320 1.67 -4F6 C17 C16 C15 127.301 2.56 -4F6 C17 C16 N3 124.348 1.50 -4F6 C15 C16 N3 108.351 1.70 -4F6 C18 C17 C22 118.767 1.50 -4F6 C18 C17 C16 120.617 2.56 -4F6 C22 C17 C16 120.617 2.56 -4F6 C19 C18 C17 120.635 1.50 -4F6 C19 C18 H15 119.705 1.50 -4F6 C17 C18 H15 119.659 1.50 -4F6 C20 C19 C18 119.926 1.50 -4F6 C20 C19 H16 120.392 1.50 -4F6 C18 C19 H16 119.682 1.50 -4F6 C23 C20 C19 119.945 1.50 -4F6 C23 C20 C21 119.945 1.50 -4F6 C19 C20 C21 120.109 1.50 -4F6 C20 C21 C22 119.926 1.50 -4F6 C20 C21 H17 120.392 1.50 -4F6 C22 C21 H17 119.682 1.50 -4F6 C21 C22 C17 120.635 1.50 -4F6 C21 C22 H18 119.705 1.50 -4F6 C17 C22 H18 119.659 1.50 -4F6 N5 C23 C20 177.968 1.50 -4F6 C16 N3 N2 124.514 1.50 -4F6 C16 N3 C12 106.056 1.50 -4F6 N2 N3 C12 128.423 1.50 -4F6 N3 N2 C11 115.193 1.50 -4F6 C15 N4 C12 103.357 1.50 -4F6 C7 N1 C11 122.648 2.62 -4F6 C7 N1 C10 114.704 2.92 -4F6 C11 N1 C10 122.648 2.62 -4F6 N1 C10 C9 110.160 1.50 -4F6 N1 C10 H10 109.261 1.50 -4F6 N1 C10 H11 109.261 1.50 -4F6 C9 C10 H10 109.718 1.50 -4F6 C9 C10 H11 109.718 1.50 -4F6 H10 C10 H11 108.265 1.50 -4F6 C10 C9 O 111.556 1.50 -4F6 C10 C9 H8 109.320 1.50 -4F6 C10 C9 H9 109.320 1.50 -4F6 O C9 H8 109.195 1.50 -4F6 O C9 H9 109.195 1.50 -4F6 H8 C9 H9 108.175 1.50 -4F6 C8 O C9 109.815 1.50 -4F6 C7 C8 O 111.349 1.50 -4F6 C7 C8 H7 108.894 1.50 -4F6 C7 C8 H6 108.894 1.50 -4F6 O C8 H7 109.216 1.50 -4F6 O C8 H6 109.216 1.50 -4F6 H7 C8 H6 108.398 1.50 -4F6 C5 C7 C8 112.201 2.50 -4F6 C5 C7 N1 111.631 1.76 -4F6 C5 C7 H5 107.685 1.50 -4F6 C8 C7 N1 110.160 1.50 -4F6 C8 C7 H5 108.158 1.53 -4F6 N1 C7 H5 107.421 1.50 -4F6 C4 C5 C6 118.657 1.50 -4F6 C4 C5 C7 120.672 1.90 -4F6 C6 C5 C7 120.672 1.90 -4F6 C1 C6 C5 118.609 1.50 -4F6 C1 C6 H4 120.553 1.50 -4F6 C5 C6 H4 120.838 1.50 -4F6 C3 C4 C5 120.728 1.50 -4F6 C3 C4 H3 119.740 1.50 -4F6 C5 C4 H3 119.532 1.50 +4F6 C2 C1 F 118.532 1.50 +4F6 C2 C1 C6 123.406 1.50 +4F6 F C1 C6 118.062 1.50 +4F6 C3 C2 C1 117.919 1.50 +4F6 C3 C2 H1 121.132 1.50 +4F6 C1 C2 H1 120.948 1.50 +4F6 C2 C3 C4 120.713 1.50 +4F6 C2 C3 H2 119.557 1.50 +4F6 C4 C3 H2 119.730 1.50 +4F6 N2 C11 N1 118.191 2.43 +4F6 N2 C11 C14 121.312 1.50 +4F6 N1 C11 C14 120.497 3.00 +4F6 N3 C12 N4 108.628 3.00 +4F6 N3 C12 C13 119.596 1.50 +4F6 N4 C12 C13 131.777 3.00 +4F6 C12 C13 C14 118.939 1.50 +4F6 C12 C13 H12 120.175 1.50 +4F6 C14 C13 H12 120.887 1.50 +4F6 C11 C14 C13 120.290 1.50 +4F6 C11 C14 H13 119.734 3.00 +4F6 C13 C14 H13 119.975 1.50 +4F6 C16 C15 N4 110.600 1.50 +4F6 C16 C15 H14 124.904 1.50 +4F6 N4 C15 H14 124.495 1.50 +4F6 C17 C16 C15 126.912 1.50 +4F6 C17 C16 N3 125.129 3.00 +4F6 C15 C16 N3 107.959 2.19 +4F6 C18 C17 C22 118.777 1.50 +4F6 C18 C17 C16 120.612 3.00 +4F6 C22 C17 C16 120.612 3.00 +4F6 C19 C18 C17 120.533 1.50 +4F6 C19 C18 H15 119.756 1.50 +4F6 C17 C18 H15 119.711 1.50 +4F6 C20 C19 C18 119.982 1.50 +4F6 C20 C19 H16 120.301 1.50 +4F6 C18 C19 H16 119.717 1.50 +4F6 C23 C20 C19 119.903 1.50 +4F6 C23 C20 C21 119.903 1.50 +4F6 C19 C20 C21 120.194 1.50 +4F6 C20 C21 C22 119.982 1.50 +4F6 C20 C21 H17 120.301 1.50 +4F6 C22 C21 H17 119.717 1.50 +4F6 C21 C22 C17 120.533 1.50 +4F6 C21 C22 H18 119.756 1.50 +4F6 C17 C22 H18 119.711 1.50 +4F6 N5 C23 C20 180.000 3.00 +4F6 C16 N3 N2 130.933 2.19 +4F6 C16 N3 C12 107.492 2.01 +4F6 N2 N3 C12 121.574 1.94 +4F6 N3 N2 C11 118.289 2.79 +4F6 C15 N4 C12 105.320 1.70 +4F6 C7 N1 C11 121.752 3.00 +4F6 C7 N1 C10 116.497 3.00 +4F6 C11 N1 C10 121.752 3.00 +4F6 N1 C10 C9 110.123 2.57 +4F6 N1 C10 H10 109.251 1.50 +4F6 N1 C10 H11 109.251 1.50 +4F6 C9 C10 H10 109.723 1.50 +4F6 C9 C10 H11 109.723 1.50 +4F6 H10 C10 H11 108.180 1.91 +4F6 C10 C9 O 111.442 1.50 +4F6 C10 C9 H8 109.423 1.50 +4F6 C10 C9 H9 109.423 1.50 +4F6 O C9 H8 109.192 1.50 +4F6 O C9 H9 109.192 1.50 +4F6 H8 C9 H9 108.237 1.54 +4F6 C8 O C9 109.798 2.18 +4F6 C7 C8 O 112.587 1.50 +4F6 C7 C8 H7 108.930 1.50 +4F6 C7 C8 H6 108.930 1.50 +4F6 O C8 H7 109.011 1.50 +4F6 O C8 H6 109.011 1.50 +4F6 H7 C8 H6 108.114 1.50 +4F6 C5 C7 C8 111.422 3.00 +4F6 C5 C7 N1 112.187 1.56 +4F6 C5 C7 H5 107.743 1.50 +4F6 C8 C7 N1 110.123 2.57 +4F6 C8 C7 H5 108.416 2.52 +4F6 N1 C7 H5 107.273 1.50 +4F6 C4 C5 C6 118.662 1.50 +4F6 C4 C5 C7 120.669 3.00 +4F6 C6 C5 C7 120.669 3.00 +4F6 C1 C6 C5 118.603 1.50 +4F6 C1 C6 H4 120.575 1.50 +4F6 C5 C6 H4 120.822 1.50 +4F6 C3 C4 C5 120.699 1.50 +4F6 C3 C4 H3 119.744 1.50 +4F6 C5 C4 H3 119.555 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -236,38 +291,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -4F6 const_37 F C1 C2 C3 180.000 10.0 2 -4F6 const_57 F C1 C6 C5 180.000 10.0 2 -4F6 const_19 C17 C18 C19 C20 0.000 10.0 2 -4F6 const_24 C18 C19 C20 C23 180.000 10.0 2 -4F6 const_29 C23 C20 C21 C22 180.000 10.0 2 -4F6 other_tor_1 N5 C23 C20 C19 90.000 10.0 1 -4F6 const_31 C20 C21 C22 C17 0.000 10.0 2 -4F6 sp2_sp2_4 C11 N2 N3 C16 180.000 5.0 2 -4F6 const_39 C1 C2 C3 C4 0.000 10.0 2 -4F6 sp2_sp3_13 C7 N1 C10 C9 0.000 10.0 6 -4F6 sp2_sp3_5 C11 N1 C7 C5 -60.000 10.0 6 -4F6 sp3_sp3_16 N1 C10 C9 O 60.000 10.0 3 -4F6 sp3_sp3_13 C10 C9 O C8 -60.000 10.0 3 -4F6 sp3_sp3_10 C7 C8 O C9 60.000 10.0 3 -4F6 sp3_sp3_4 C5 C7 C8 O 180.000 10.0 3 -4F6 sp2_sp3_7 C4 C5 C7 C8 150.000 10.0 6 -4F6 const_51 C4 C5 C6 C1 0.000 10.0 2 -4F6 const_47 C3 C4 C5 C6 0.000 10.0 2 -4F6 const_43 C2 C3 C4 C5 0.000 10.0 2 -4F6 sp2_sp2_2 N1 C11 N2 N3 180.000 5.0 2 -4F6 sp2_sp2_19 N2 C11 N1 C7 0.000 5.0 2 -4F6 sp2_sp2_21 N2 C11 C14 C13 0.000 5.0 2 -4F6 const_sp2_sp2_1 N4 C12 N3 C16 0.000 5.0 2 -4F6 const_63 N3 C12 N4 C15 0.000 10.0 2 -4F6 sp2_sp2_5 N3 C12 C13 C14 0.000 5.0 2 -4F6 sp2_sp2_9 C12 C13 C14 C11 0.000 5.0 2 -4F6 const_13 C16 C15 N4 C12 0.000 10.0 2 -4F6 const_10 N4 C15 C16 C17 180.000 10.0 2 -4F6 const_sp2_sp2_8 C17 C16 N3 N2 0.000 5.0 2 -4F6 sp2_sp2_13 C15 C16 C17 C18 180.000 5.0 2 -4F6 const_15 C22 C17 C18 C19 0.000 10.0 2 -4F6 const_59 C18 C17 C22 C21 0.000 10.0 2 +4F6 const_0 F C1 C2 C3 180.000 0.0 1 +4F6 const_1 F C1 C6 C5 180.000 0.0 1 +4F6 const_2 C17 C18 C19 C20 0.000 0.0 1 +4F6 const_3 C18 C19 C20 C23 180.000 0.0 1 +4F6 const_4 C23 C20 C21 C22 180.000 0.0 1 +4F6 const_5 C20 C21 C22 C17 0.000 0.0 1 +4F6 sp2_sp2_1 C11 N2 N3 C16 180.000 5.0 1 +4F6 const_6 C1 C2 C3 C4 0.000 0.0 1 +4F6 sp2_sp3_1 C7 N1 C10 C9 0.000 20.0 6 +4F6 sp2_sp3_2 C11 N1 C7 C5 -60.000 20.0 6 +4F6 sp3_sp3_1 N1 C10 C9 O 60.000 10.0 3 +4F6 sp3_sp3_2 C10 C9 O C8 -60.000 10.0 3 +4F6 sp3_sp3_3 C7 C8 O C9 60.000 10.0 3 +4F6 sp3_sp3_4 C5 C7 C8 O 180.000 10.0 3 +4F6 sp2_sp3_3 C4 C5 C7 C8 150.000 20.0 6 +4F6 const_7 C4 C5 C6 C1 0.000 0.0 1 +4F6 const_8 C3 C4 C5 C6 0.000 0.0 1 +4F6 const_9 C2 C3 C4 C5 0.000 0.0 1 +4F6 sp2_sp2_2 N1 C11 N2 N3 180.000 5.0 1 +4F6 sp2_sp2_3 N2 C11 N1 C7 0.000 5.0 2 +4F6 sp2_sp2_4 N2 C11 C14 C13 0.000 5.0 1 +4F6 const_10 N4 C12 N3 C16 0.000 0.0 1 +4F6 const_11 N3 C12 N4 C15 0.000 0.0 1 +4F6 sp2_sp2_5 N3 C12 C13 C14 0.000 5.0 1 +4F6 sp2_sp2_6 C12 C13 C14 C11 0.000 5.0 1 +4F6 const_12 C16 C15 N4 C12 0.000 0.0 1 +4F6 const_13 N4 C15 C16 C17 180.000 0.0 1 +4F6 const_14 C17 C16 N3 N2 0.000 0.0 1 +4F6 sp2_sp2_7 C15 C16 C17 C18 180.000 5.0 2 +4F6 const_15 C22 C17 C18 C19 0.000 0.0 1 +4F6 const_16 C18 C17 C22 C21 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -276,73 +331,118 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -4F6 chir_1 C7 N1 C8 C5 negative +4F6 chir_1 C7 N1 C8 C5 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -4F6 plan-1 C11 0.020 -4F6 plan-1 C12 0.020 -4F6 plan-1 C13 0.020 -4F6 plan-1 C14 0.020 -4F6 plan-1 C15 0.020 -4F6 plan-1 C16 0.020 -4F6 plan-1 C17 0.020 -4F6 plan-1 H12 0.020 -4F6 plan-1 H13 0.020 -4F6 plan-1 H14 0.020 -4F6 plan-1 N1 0.020 -4F6 plan-1 N2 0.020 -4F6 plan-1 N3 0.020 -4F6 plan-1 N4 0.020 -4F6 plan-2 C1 0.020 -4F6 plan-2 C2 0.020 -4F6 plan-2 C3 0.020 -4F6 plan-2 C4 0.020 -4F6 plan-2 C5 0.020 -4F6 plan-2 C6 0.020 -4F6 plan-2 C7 0.020 -4F6 plan-2 F 0.020 -4F6 plan-2 H1 0.020 -4F6 plan-2 H2 0.020 -4F6 plan-2 H3 0.020 -4F6 plan-2 H4 0.020 -4F6 plan-3 C16 0.020 -4F6 plan-3 C17 0.020 -4F6 plan-3 C18 0.020 -4F6 plan-3 C19 0.020 -4F6 plan-3 C20 0.020 -4F6 plan-3 C21 0.020 -4F6 plan-3 C22 0.020 -4F6 plan-3 C23 0.020 -4F6 plan-3 H15 0.020 -4F6 plan-3 H16 0.020 -4F6 plan-3 H17 0.020 -4F6 plan-3 H18 0.020 -4F6 plan-4 C10 0.020 -4F6 plan-4 C11 0.020 -4F6 plan-4 C7 0.020 -4F6 plan-4 N1 0.020 +4F6 plan-1 C1 0.020 +4F6 plan-1 C2 0.020 +4F6 plan-1 C3 0.020 +4F6 plan-1 C4 0.020 +4F6 plan-1 C5 0.020 +4F6 plan-1 C6 0.020 +4F6 plan-1 C7 0.020 +4F6 plan-1 F 0.020 +4F6 plan-1 H1 0.020 +4F6 plan-1 H2 0.020 +4F6 plan-1 H3 0.020 +4F6 plan-1 H4 0.020 +4F6 plan-2 C16 0.020 +4F6 plan-2 C17 0.020 +4F6 plan-2 C18 0.020 +4F6 plan-2 C19 0.020 +4F6 plan-2 C20 0.020 +4F6 plan-2 C21 0.020 +4F6 plan-2 C22 0.020 +4F6 plan-2 C23 0.020 +4F6 plan-2 H15 0.020 +4F6 plan-2 H16 0.020 +4F6 plan-2 H17 0.020 +4F6 plan-2 H18 0.020 +4F6 plan-3 C12 0.020 +4F6 plan-3 C13 0.020 +4F6 plan-3 C15 0.020 +4F6 plan-3 C16 0.020 +4F6 plan-3 C17 0.020 +4F6 plan-3 H14 0.020 +4F6 plan-3 N2 0.020 +4F6 plan-3 N3 0.020 +4F6 plan-3 N4 0.020 +4F6 plan-4 C11 0.020 +4F6 plan-4 C14 0.020 +4F6 plan-4 N1 0.020 +4F6 plan-4 N2 0.020 +4F6 plan-5 C12 0.020 +4F6 plan-5 C13 0.020 +4F6 plan-5 C14 0.020 +4F6 plan-5 H12 0.020 +4F6 plan-6 C11 0.020 +4F6 plan-6 C13 0.020 +4F6 plan-6 C14 0.020 +4F6 plan-6 H13 0.020 +4F6 plan-7 C10 0.020 +4F6 plan-7 C11 0.020 +4F6 plan-7 C7 0.020 +4F6 plan-7 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +4F6 ring-1 C1 YES +4F6 ring-1 C2 YES +4F6 ring-1 C3 YES +4F6 ring-1 C5 YES +4F6 ring-1 C6 YES +4F6 ring-1 C4 YES +4F6 ring-2 C17 YES +4F6 ring-2 C18 YES +4F6 ring-2 C19 YES +4F6 ring-2 C20 YES +4F6 ring-2 C21 YES +4F6 ring-2 C22 YES +4F6 ring-3 C11 NO +4F6 ring-3 C12 NO +4F6 ring-3 C13 NO +4F6 ring-3 C14 NO +4F6 ring-3 N3 NO +4F6 ring-3 N2 NO +4F6 ring-4 C12 YES +4F6 ring-4 C15 YES +4F6 ring-4 C16 YES +4F6 ring-4 N3 YES +4F6 ring-4 N4 YES +4F6 ring-5 N1 NO +4F6 ring-5 C10 NO +4F6 ring-5 C9 NO +4F6 ring-5 O NO +4F6 ring-5 C8 NO +4F6 ring-5 C7 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -4F6 SMILES ACDLabs 12.01 c5(cc(C4N(c3ccc1n(c(cn1)c2ccc(cc2)C#N)n3)CCOC4)ccc5)F -4F6 InChI InChI 1.03 InChI=1S/C23H18FN5O/c24-19-3-1-2-18(12-19)21-15-30-11-10-28(21)23-9-8-22-26-14-20(29(22)27-23)17-6-4-16(13-25)5-7-17/h1-9,12,14,21H,10-11,15H2/t21-/m0/s1 -4F6 InChIKey InChI 1.03 OGLFUDJJJDTBFS-NRFANRHFSA-N -4F6 SMILES_CANONICAL CACTVS 3.385 Fc1cccc(c1)[C@@H]2COCCN2c3ccc4ncc(n4n3)c5ccc(cc5)C#N -4F6 SMILES CACTVS 3.385 Fc1cccc(c1)[CH]2COCCN2c3ccc4ncc(n4n3)c5ccc(cc5)C#N -4F6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cc(cc(c1)F)[C@@H]2COCCN2c3ccc4ncc(n4n3)c5ccc(cc5)C#N -4F6 SMILES "OpenEye OEToolkits" 1.9.2 c1cc(cc(c1)F)C2COCCN2c3ccc4ncc(n4n3)c5ccc(cc5)C#N +4F6 SMILES ACDLabs 12.01 "c5(cc(C4N(c3ccc1n(c(cn1)c2ccc(cc2)C#N)n3)CCOC4)ccc5)F" +4F6 InChI InChI 1.03 "InChI=1S/C23H18FN5O/c24-19-3-1-2-18(12-19)21-15-30-11-10-28(21)23-9-8-22-26-14-20(29(22)27-23)17-6-4-16(13-25)5-7-17/h1-9,12,14,21H,10-11,15H2/t21-/m0/s1" +4F6 InChIKey InChI 1.03 OGLFUDJJJDTBFS-NRFANRHFSA-N +4F6 SMILES_CANONICAL CACTVS 3.385 "Fc1cccc(c1)[C@@H]2COCCN2c3ccc4ncc(n4n3)c5ccc(cc5)C#N" +4F6 SMILES CACTVS 3.385 "Fc1cccc(c1)[CH]2COCCN2c3ccc4ncc(n4n3)c5ccc(cc5)C#N" +4F6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)F)[C@@H]2COCCN2c3ccc4ncc(n4n3)c5ccc(cc5)C#N" +4F6 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)F)C2COCCN2c3ccc4ncc(n4n3)c5ccc(cc5)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -4F6 acedrg 243 "dictionary generator" -4F6 acedrg_database 11 "data source" -4F6 rdkit 2017.03.2 "Chemoinformatics tool" -4F6 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4F6 acedrg 326 "dictionary generator" +4F6 acedrg_database 12 "data source" +4F6 rdkit 2023.03.3 "Chemoinformatics tool" +4F6 servalcat 0.4.120 'optimization tool' diff --git a/4/4HK.cif b/4/4HK.cif index 130a2516e..c06c8afbc 100644 --- a/4/4HK.cif +++ b/4/4HK.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,129 +7,184 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -4HK 4HK 5-{7-ethyl-6-[(3S)-tetrahydrofuran-3-yloxy]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl}pyridine-2-carbonitrile NON-POLYMER 48 28 . -# +4HK 4HK "5-{7-ethyl-6-[(3S)-tetrahydrofuran-3-yloxy]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl}pyridine-2-carbonitrile" NON-POLYMER 48 28 . + data_comp_4HK -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -4HK N1 N NSP 0 10.016 -5.890 12.900 -4HK C1 C CSP 0 10.940 -5.509 12.332 -4HK C2 C CR6 0 12.152 -5.043 11.689 -4HK N2 N NRD6 0 12.544 -3.781 11.979 -4HK C6 C CR16 0 13.661 -3.312 11.401 -4HK C5 C CR6 0 14.434 -4.062 10.514 -4HK C4 C CR16 0 14.012 -5.361 10.231 -4HK C3 C CR16 0 12.863 -5.859 10.819 -4HK C7 C CR5 0 15.654 -3.504 9.910 -4HK C9 C CR55 0 16.846 -4.156 9.617 -4HK C10 C CH2 0 17.553 -5.478 9.668 -4HK C11 C CR56 0 18.892 -5.118 9.071 -4HK C22 C CR56 0 18.941 -3.759 8.723 -4HK C8 C CR55 0 17.679 -3.228 9.074 -4HK N4 N NRD5 0 17.046 -2.020 9.021 -4HK N3 N NR5 0 15.811 -2.213 9.538 -4HK C21 C CR16 0 20.095 -3.215 8.155 -4HK C18 C CR6 0 21.214 -4.034 7.930 -4HK C19 C CH2 0 22.460 -3.432 7.311 -4HK C20 C CH3 0 22.662 -3.805 5.863 -4HK C13 C CR6 0 21.147 -5.392 8.289 -4HK C12 C CR16 0 19.993 -5.937 8.851 -4HK O1 O O2 0 22.264 -6.157 8.043 -4HK C14 C CH1 0 22.672 -7.209 8.966 -4HK C17 C CH2 0 22.911 -6.692 10.376 -4HK O2 O O2 0 23.985 -7.479 10.910 -4HK C16 C CH2 0 24.622 -8.194 9.854 -4HK C15 C CH2 0 24.058 -7.693 8.569 -4HK H4 H H 0 13.934 -2.431 11.604 -4HK H3 H H 0 14.509 -5.897 9.639 -4HK H2 H H 0 12.572 -6.739 10.628 -4HK H5 H H 0 17.646 -5.806 10.588 -4HK H6 H H 0 17.092 -6.158 9.131 -4HK H1 H H 0 15.213 -1.553 9.605 -4HK H17 H H 0 20.124 -2.300 7.923 -4HK H16 H H 0 23.244 -3.721 7.824 -4HK H15 H H 0 22.409 -2.454 7.377 -4HK H201 H H 0 23.492 -3.415 5.540 -4HK H202 H H 0 21.920 -3.469 5.334 -4HK H203 H H 0 22.706 -4.772 5.779 -4HK H7 H H 0 19.952 -6.846 9.086 -4HK H8 H H 0 22.025 -7.952 8.956 -4HK H14 H H 0 23.163 -5.747 10.364 -4HK H13 H H 0 22.110 -6.798 10.927 -4HK H12 H H 0 24.453 -9.158 9.946 -4HK H11 H H 0 25.593 -8.044 9.880 -4HK H9 H H 0 24.597 -6.957 8.204 -4HK H10 H H 0 24.002 -8.410 7.898 +4HK N1 N1 N NSP 0 10.422 -5.827 13.509 +4HK C1 C1 C CSP 0 11.288 -5.481 12.849 +4HK C2 C2 C CR6 0 12.397 -5.045 12.018 +4HK N2 N2 N N20 0 12.543 -3.719 11.884 +4HK C6 C6 C CR16 0 13.541 -3.280 11.122 +4HK C5 C5 C CR6 0 14.457 -4.124 10.499 +4HK C4 C4 C CR16 0 14.262 -5.497 10.647 +4HK C3 C3 C CR16 0 13.229 -5.973 11.425 +4HK C7 C7 C CR5 0 15.555 -3.586 9.664 +4HK C9 C9 C CR55 0 16.827 -4.110 9.457 +4HK C10 C10 C CH2 0 17.642 -5.318 9.770 +4HK C11 C11 C CR56 0 18.955 -4.994 9.072 +4HK C22 C22 C CR56 0 18.873 -3.765 8.405 +4HK C8 C8 C CR55 0 17.537 -3.248 8.669 +4HK N4 N4 N N20 0 16.767 -2.169 8.417 +4HK N3 N3 N NH1 0 15.572 -2.373 9.061 +4HK C21 C21 C CR16 0 19.976 -3.277 7.712 +4HK C18 C18 C CR6 0 21.164 -4.032 7.662 +4HK C19 C19 C CH2 0 22.344 -3.475 6.891 +4HK C20 C20 C CH3 0 22.463 -3.988 5.475 +4HK C13 C13 C CR6 0 21.213 -5.262 8.334 +4HK C12 C12 C CR16 0 20.106 -5.738 9.030 +4HK O1 O1 O O 0 22.424 -5.964 8.251 +4HK C14 C14 C CH1 0 22.796 -7.229 8.895 +4HK C17 C17 C CH2 0 23.183 -6.998 10.344 +4HK O2 O2 O O2 0 24.086 -8.042 10.673 +4HK C16 C16 C CH2 0 24.700 -8.528 9.484 +4HK C15 C15 C CH2 0 24.080 -7.804 8.308 +4HK H4 H4 H H 0 13.657 -2.351 11.034 +4HK H3 H3 H H 0 14.848 -6.103 10.229 +4HK H2 H2 H H 0 13.102 -6.896 11.537 +4HK H5 H5 H H 0 17.767 -5.426 10.739 +4HK H6 H6 H H 0 17.232 -6.133 9.404 +4HK H1 H1 H H 0 14.909 -1.782 8.999 +4HK H17 H17 H H 0 19.928 -2.448 7.268 +4HK H16 H16 H H 0 22.272 -2.497 6.860 +4HK H15 H15 H H 0 23.170 -3.688 7.372 +4HK H201 H201 H H 0 23.247 -3.600 5.055 +4HK H202 H202 H H 0 21.672 -3.741 4.973 +4HK H203 H203 H H 0 22.549 -4.955 5.487 +4HK H7 H7 H H 0 20.137 -6.563 9.481 +4HK H8 H8 H H 0 22.062 -7.895 8.813 +4HK H14 H14 H H 0 22.398 -7.031 10.914 +4HK H13 H13 H H 0 23.604 -6.130 10.452 +4HK H12 H12 H H 0 25.675 -8.359 9.513 +4HK H11 H11 H H 0 24.553 -9.503 9.400 +4HK H9 H9 H H 0 24.666 -7.089 7.977 +4HK H10 H10 H H 0 23.881 -8.424 7.572 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4HK N1 N(CC[6a]) +4HK C1 C(C[6a]C[6a]N[6a])(N) +4HK C2 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CN){1|C<3>,2|H<1>} +4HK N2 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|H<1>,2|C<3>} +4HK C6 C[6a](C[6a]C[5a]C[6a])(N[6a]C[6a])(H){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +4HK C5 C[6a](C[5a]C[5,5a]N[5a])(C[6a]C[6a]H)(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>,2|H<1>} +4HK C4 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>,1|N<2>,1|N<3>} +4HK C3 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){2|C<3>} +4HK C7 C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(N[5a]N[5a]H){1|N<2>,3|C<3>,4|H<1>} +4HK C9 C[5,5a](C[5,5a]C[5,6a]N[5a])(C[5a]C[6a]N[5a])(C[5]C[5,6a]HH){1|H<1>,4|C<3>} +4HK C10 C[5](C[5,5a]C[5,5a]C[5a])(C[5,6a]C[5,6a]C[6a])(H)2{1|H<1>,1|N<2>,1|N<3>,3|C<3>} +4HK C11 C[5,6a](C[5,6a]C[5,5a]C[6a])(C[5]C[5,5a]HH)(C[6a]C[6a]H){1|H<1>,1|N<2>,1|O<2>,2|C<3>} +4HK C22 C[5,6a](C[5,5a]C[5,5a]N[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<4>,1|N<3>,2|C<3>,3|H<1>} +4HK C8 C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(N[5a]N[5a]){3|C<3>,4|H<1>} +4HK N4 N[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]C[5a]H){1|C<4>,3|C<3>} +4HK N3 N[5a](C[5a]C[5,5a]C[6a])(N[5a]C[5,5a])(H){1|C<4>,3|C<3>} +4HK C21 C[6a](C[5,6a]C[5,5a]C[5,6a])(C[6a]C[6a]C)(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>} +4HK C18 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]O)(CCHH){1|H<1>,2|C<3>} +4HK C19 C(C[6a]C[6a]2)(CH3)(H)2 +4HK C20 C(CC[6a]HH)(H)3 +4HK C13 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(OC[5]){1|C<3>,1|C<4>,1|H<1>} +4HK C12 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]O)(H){1|C<4>,2|H<1>,3|C<3>} +4HK O1 O(C[6a]C[6a]2)(C[5]C[5]2H) +4HK C14 C[5](C[5]C[5]HH)(C[5]O[5]HH)(OC[6a])(H){2|H<1>} +4HK C17 C[5](C[5]C[5]HO)(O[5]C[5])(H)2{4|H<1>} +4HK O2 O[5](C[5]C[5]HH)2{1|O<2>,3|H<1>} +4HK C16 C[5](C[5]C[5]HH)(O[5]C[5])(H)2{1|O<2>,3|H<1>} +4HK C15 C[5](C[5]C[5]HO)(C[5]O[5]HH)(H)2{2|H<1>} +4HK H4 H(C[6a]C[6a]N[6a]) +4HK H3 H(C[6a]C[6a]2) +4HK H2 H(C[6a]C[6a]2) +4HK H5 H(C[5]C[5,5a]C[5,6a]H) +4HK H6 H(C[5]C[5,5a]C[5,6a]H) +4HK H1 H(N[5a]C[5a]N[5a]) +4HK H17 H(C[6a]C[5,6a]C[6a]) +4HK H16 H(CC[6a]CH) +4HK H15 H(CC[6a]CH) +4HK H201 H(CCHH) +4HK H202 H(CCHH) +4HK H203 H(CCHH) +4HK H7 H(C[6a]C[5,6a]C[6a]) +4HK H8 H(C[5]C[5]2O) +4HK H14 H(C[5]C[5]O[5]H) +4HK H13 H(C[5]C[5]O[5]H) +4HK H12 H(C[5]C[5]O[5]H) +4HK H11 H(C[5]C[5]O[5]H) +4HK H9 H(C[5]C[5]2H) +4HK H10 H(C[5]C[5]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -4HK C19 C20 SINGLE n 1.508 0.0200 1.508 0.0200 -4HK C18 C19 SINGLE n 1.512 0.0116 1.512 0.0116 -4HK C14 C15 SINGLE n 1.527 0.0200 1.527 0.0200 -4HK C16 C15 SINGLE n 1.489 0.0200 1.489 0.0200 -4HK C21 C18 DOUBLE y 1.394 0.0146 1.394 0.0146 -4HK C22 C21 SINGLE y 1.394 0.0100 1.394 0.0100 -4HK C18 C13 SINGLE y 1.399 0.0100 1.399 0.0100 -4HK C14 C17 SINGLE n 1.520 0.0161 1.520 0.0161 -4HK O1 C14 SINGLE n 1.446 0.0176 1.446 0.0176 -4HK C8 N4 DOUBLE y 1.363 0.0200 1.363 0.0200 -4HK N4 N3 SINGLE y 1.349 0.0121 1.349 0.0121 -4HK O2 C16 SINGLE n 1.420 0.0200 1.420 0.0200 -4HK C22 C8 SINGLE n 1.416 0.0147 1.416 0.0147 -4HK C11 C22 DOUBLE y 1.399 0.0100 1.399 0.0100 -4HK C9 C8 SINGLE y 1.375 0.0154 1.375 0.0154 -4HK C7 N3 SINGLE y 1.352 0.0100 1.352 0.0100 -4HK C13 O1 SINGLE n 1.370 0.0110 1.370 0.0110 -4HK C13 C12 DOUBLE y 1.389 0.0100 1.389 0.0100 -4HK C17 O2 SINGLE n 1.434 0.0104 1.434 0.0104 -4HK C11 C12 SINGLE y 1.386 0.0100 1.386 0.0100 -4HK C10 C11 SINGLE n 1.506 0.0109 1.506 0.0109 -4HK C7 C9 DOUBLE y 1.398 0.0200 1.398 0.0200 -4HK C9 C10 SINGLE n 1.502 0.0125 1.502 0.0125 -4HK C5 C7 SINGLE n 1.471 0.0100 1.471 0.0100 -4HK C6 C5 DOUBLE y 1.391 0.0100 1.391 0.0100 -4HK C5 C4 SINGLE y 1.392 0.0100 1.392 0.0100 -4HK N2 C6 SINGLE y 1.335 0.0115 1.335 0.0115 -4HK C4 C3 DOUBLE y 1.382 0.0100 1.382 0.0100 -4HK C2 N2 DOUBLE y 1.339 0.0168 1.339 0.0168 -4HK C2 C3 SINGLE y 1.386 0.0100 1.386 0.0100 -4HK C1 C2 SINGLE n 1.449 0.0100 1.449 0.0100 -4HK N1 C1 TRIPLE n 1.149 0.0200 1.149 0.0200 -4HK C6 H4 SINGLE n 1.082 0.0130 0.945 0.0181 -4HK C4 H3 SINGLE n 1.082 0.0130 0.941 0.0147 -4HK C3 H2 SINGLE n 1.082 0.0130 0.946 0.0200 -4HK C10 H5 SINGLE n 1.089 0.0100 0.981 0.0155 -4HK C10 H6 SINGLE n 1.089 0.0100 0.981 0.0155 -4HK N3 H1 SINGLE n 1.016 0.0100 0.893 0.0200 -4HK C21 H17 SINGLE n 1.082 0.0130 0.944 0.0183 -4HK C19 H16 SINGLE n 1.089 0.0100 0.981 0.0138 -4HK C19 H15 SINGLE n 1.089 0.0100 0.981 0.0138 -4HK C20 H201 SINGLE n 1.089 0.0100 0.972 0.0140 -4HK C20 H202 SINGLE n 1.089 0.0100 0.972 0.0140 -4HK C20 H203 SINGLE n 1.089 0.0100 0.972 0.0140 -4HK C12 H7 SINGLE n 1.082 0.0130 0.940 0.0118 -4HK C14 H8 SINGLE n 1.089 0.0100 0.985 0.0119 -4HK C17 H14 SINGLE n 1.089 0.0100 0.978 0.0200 -4HK C17 H13 SINGLE n 1.089 0.0100 0.978 0.0200 -4HK C16 H12 SINGLE n 1.089 0.0100 0.983 0.0134 -4HK C16 H11 SINGLE n 1.089 0.0100 0.983 0.0134 -4HK C15 H9 SINGLE n 1.089 0.0100 0.983 0.0154 -4HK C15 H10 SINGLE n 1.089 0.0100 0.983 0.0154 +4HK C19 C20 SINGLE n 1.508 0.0200 1.508 0.0200 +4HK C18 C19 SINGLE n 1.509 0.0124 1.509 0.0124 +4HK C14 C15 SINGLE n 1.527 0.0194 1.527 0.0194 +4HK C16 C15 SINGLE n 1.511 0.0191 1.511 0.0191 +4HK C21 C18 DOUBLE y 1.404 0.0100 1.404 0.0100 +4HK C22 C21 SINGLE y 1.391 0.0113 1.391 0.0113 +4HK C18 C13 SINGLE y 1.397 0.0100 1.397 0.0100 +4HK C14 C17 SINGLE n 1.513 0.0171 1.513 0.0171 +4HK O1 C14 SINGLE n 1.461 0.0100 1.461 0.0100 +4HK C8 N4 DOUBLE y 1.345 0.0200 1.345 0.0200 +4HK N4 N3 SINGLE y 1.358 0.0189 1.358 0.0189 +4HK O2 C16 SINGLE n 1.419 0.0200 1.419 0.0200 +4HK C22 C8 SINGLE n 1.455 0.0100 1.455 0.0100 +4HK C11 C22 DOUBLE y 1.402 0.0100 1.402 0.0100 +4HK C9 C8 SINGLE y 1.382 0.0200 1.382 0.0200 +4HK C7 N3 SINGLE y 1.352 0.0100 1.352 0.0100 +4HK C13 O1 SINGLE n 1.373 0.0182 1.373 0.0182 +4HK C13 C12 DOUBLE y 1.387 0.0106 1.387 0.0106 +4HK C17 O2 SINGLE n 1.419 0.0100 1.419 0.0100 +4HK C11 C12 SINGLE y 1.379 0.0136 1.379 0.0136 +4HK C10 C11 SINGLE n 1.525 0.0100 1.525 0.0100 +4HK C7 C9 DOUBLE y 1.396 0.0200 1.396 0.0200 +4HK C9 C10 SINGLE n 1.492 0.0100 1.492 0.0100 +4HK C5 C7 SINGLE n 1.474 0.0100 1.474 0.0100 +4HK C6 C5 DOUBLE y 1.389 0.0100 1.389 0.0100 +4HK C5 C4 SINGLE y 1.391 0.0100 1.391 0.0100 +4HK N2 C6 SINGLE y 1.328 0.0100 1.328 0.0100 +4HK C4 C3 DOUBLE y 1.381 0.0100 1.381 0.0100 +4HK C2 N2 DOUBLE y 1.342 0.0100 1.342 0.0100 +4HK C2 C3 SINGLE y 1.384 0.0100 1.384 0.0100 +4HK C1 C2 SINGLE n 1.453 0.0100 1.453 0.0100 +4HK N1 C1 TRIPLE n 1.143 0.0100 1.143 0.0100 +4HK C6 H4 SINGLE n 1.085 0.0150 0.941 0.0144 +4HK C4 H3 SINGLE n 1.085 0.0150 0.942 0.0101 +4HK C3 H2 SINGLE n 1.085 0.0150 0.938 0.0100 +4HK C10 H5 SINGLE n 1.092 0.0100 0.983 0.0100 +4HK C10 H6 SINGLE n 1.092 0.0100 0.983 0.0100 +4HK N3 H1 SINGLE n 1.013 0.0120 0.890 0.0200 +4HK C21 H17 SINGLE n 1.085 0.0150 0.942 0.0147 +4HK C19 H16 SINGLE n 1.092 0.0100 0.980 0.0136 +4HK C19 H15 SINGLE n 1.092 0.0100 0.980 0.0136 +4HK C20 H201 SINGLE n 1.092 0.0100 0.970 0.0138 +4HK C20 H202 SINGLE n 1.092 0.0100 0.970 0.0138 +4HK C20 H203 SINGLE n 1.092 0.0100 0.970 0.0138 +4HK C12 H7 SINGLE n 1.085 0.0150 0.942 0.0147 +4HK C14 H8 SINGLE n 1.092 0.0100 0.994 0.0100 +4HK C17 H14 SINGLE n 1.092 0.0100 0.970 0.0200 +4HK C17 H13 SINGLE n 1.092 0.0100 0.970 0.0200 +4HK C16 H12 SINGLE n 1.092 0.0100 0.990 0.0100 +4HK C16 H11 SINGLE n 1.092 0.0100 0.990 0.0100 +4HK C15 H9 SINGLE n 1.092 0.0100 0.982 0.0155 +4HK C15 H10 SINGLE n 1.092 0.0100 0.982 0.0155 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -138,98 +192,99 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -4HK C2 C1 N1 177.968 1.50 -4HK N2 C2 C3 122.267 1.50 -4HK N2 C2 C1 116.566 1.50 -4HK C3 C2 C1 121.167 1.50 -4HK C6 N2 C2 117.235 1.50 -4HK C5 C6 N2 122.863 1.50 -4HK C5 C6 H4 118.681 1.50 -4HK N2 C6 H4 118.457 1.50 -4HK C7 C5 C6 121.069 1.60 -4HK C7 C5 C4 120.959 2.90 -4HK C6 C5 C4 117.972 1.50 -4HK C5 C4 C3 120.560 1.50 -4HK C5 C4 H3 119.615 1.50 -4HK C3 C4 H3 119.825 1.50 -4HK C4 C3 C2 119.104 1.50 -4HK C4 C3 H2 120.069 1.50 -4HK C2 C3 H2 120.827 1.50 -4HK N3 C7 C9 107.324 1.50 -4HK N3 C7 C5 124.467 1.50 -4HK C9 C7 C5 128.210 2.28 -4HK C8 C9 C7 107.760 3.00 -4HK C8 C9 C10 111.969 2.23 -4HK C7 C9 C10 140.272 3.00 -4HK C11 C10 C9 101.501 2.01 -4HK C11 C10 H5 111.506 1.50 -4HK C11 C10 H6 111.506 1.50 -4HK C9 C10 H5 111.837 1.50 -4HK C9 C10 H6 111.837 1.50 -4HK H5 C10 H6 109.145 2.04 -4HK C22 C11 C12 120.220 1.50 -4HK C22 C11 C10 110.145 1.50 -4HK C12 C11 C10 129.635 2.70 -4HK C21 C22 C8 132.654 2.62 -4HK C21 C22 C11 120.368 1.50 -4HK C8 C22 C11 106.978 2.37 -4HK N4 C8 C22 132.056 3.00 -4HK N4 C8 C9 108.630 2.69 -4HK C22 C8 C9 119.313 3.00 -4HK C8 N4 N3 106.233 1.50 -4HK N4 N3 C7 110.054 1.50 -4HK N4 N3 H1 122.493 3.00 -4HK C7 N3 H1 127.453 3.00 -4HK C18 C21 C22 119.555 1.50 -4HK C18 C21 H17 120.101 1.50 -4HK C22 C21 H17 120.344 1.50 -4HK C19 C18 C21 119.799 1.64 -4HK C19 C18 C13 121.114 1.68 -4HK C21 C18 C13 119.087 1.50 -4HK C20 C19 C18 113.822 2.24 -4HK C20 C19 H16 108.760 1.50 -4HK C20 C19 H15 108.760 1.50 -4HK C18 C19 H16 108.906 1.50 -4HK C18 C19 H15 108.906 1.50 -4HK H16 C19 H15 107.696 1.50 -4HK C19 C20 H201 109.522 1.50 -4HK C19 C20 H202 109.522 1.50 -4HK C19 C20 H203 109.522 1.50 -4HK H201 C20 H202 109.417 1.50 -4HK H201 C20 H203 109.417 1.50 -4HK H202 C20 H203 109.417 1.50 -4HK C18 C13 O1 117.131 2.02 -4HK C18 C13 C12 121.934 1.50 -4HK O1 C13 C12 120.935 3.00 -4HK C13 C12 C11 118.836 1.50 -4HK C13 C12 H7 120.832 1.50 -4HK C11 C12 H7 120.332 1.50 -4HK C14 O1 C13 118.287 1.70 -4HK C15 C14 C17 104.443 2.26 -4HK C15 C14 O1 108.459 2.51 -4HK C15 C14 H8 111.076 1.50 -4HK C17 C14 O1 109.403 2.79 -4HK C17 C14 H8 111.763 1.50 -4HK O1 C14 H8 110.694 1.50 -4HK C14 C17 O2 106.664 2.41 -4HK C14 C17 H14 110.885 1.87 -4HK C14 C17 H13 110.885 1.87 -4HK O2 C17 H14 110.033 1.50 -4HK O2 C17 H13 110.033 1.50 -4HK H14 C17 H13 108.734 2.05 -4HK C16 O2 C17 107.463 3.00 -4HK C15 C16 O2 106.763 3.00 -4HK C15 C16 H12 110.363 1.50 -4HK C15 C16 H11 110.363 1.50 -4HK O2 C16 H12 110.289 1.50 -4HK O2 C16 H11 110.289 1.50 -4HK H12 C16 H11 108.637 1.50 -4HK C14 C15 C16 104.443 2.26 -4HK C14 C15 H9 110.947 1.50 -4HK C14 C15 H10 110.947 1.50 -4HK C16 C15 H9 111.353 1.50 -4HK C16 C15 H10 111.353 1.50 -4HK H9 C15 H10 108.877 1.50 +4HK C2 C1 N1 180.000 3.00 +4HK N2 C2 C3 124.398 1.50 +4HK N2 C2 C1 115.555 1.50 +4HK C3 C2 C1 120.047 1.50 +4HK C6 N2 C2 117.210 1.50 +4HK C5 C6 N2 122.458 1.50 +4HK C5 C6 H4 118.773 1.50 +4HK N2 C6 H4 118.769 1.50 +4HK C7 C5 C6 121.494 3.00 +4HK C7 C5 C4 121.096 3.00 +4HK C6 C5 C4 117.410 1.50 +4HK C5 C4 C3 120.198 1.50 +4HK C5 C4 H3 119.780 1.50 +4HK C3 C4 H3 120.022 1.50 +4HK C4 C3 C2 118.327 1.50 +4HK C4 C3 H2 120.203 1.50 +4HK C2 C3 H2 121.471 1.50 +4HK N3 C7 C9 107.005 1.85 +4HK N3 C7 C5 124.196 1.74 +4HK C9 C7 C5 128.799 3.00 +4HK C8 C9 C7 108.344 3.00 +4HK C8 C9 C10 111.789 3.00 +4HK C7 C9 C10 139.868 1.50 +4HK C11 C10 C9 101.682 1.50 +4HK C11 C10 H5 111.495 1.50 +4HK C11 C10 H6 111.495 1.50 +4HK C9 C10 H5 111.568 1.50 +4HK C9 C10 H6 111.568 1.50 +4HK H5 C10 H6 109.299 1.50 +4HK C22 C11 C12 120.307 1.50 +4HK C22 C11 C10 109.947 1.50 +4HK C12 C11 C10 129.746 1.50 +4HK C21 C22 C8 131.434 3.00 +4HK C21 C22 C11 120.666 1.50 +4HK C8 C22 C11 107.900 3.00 +4HK N4 C8 C22 136.974 3.00 +4HK N4 C8 C9 108.901 3.00 +4HK C22 C8 C9 114.125 3.00 +4HK C8 N4 N3 105.912 1.50 +4HK N4 N3 C7 109.838 1.50 +4HK N4 N3 H1 122.245 3.00 +4HK C7 N3 H1 127.917 3.00 +4HK C18 C21 C22 119.636 1.93 +4HK C18 C21 H17 119.985 1.50 +4HK C22 C21 H17 120.379 1.50 +4HK C19 C18 C21 119.963 3.00 +4HK C19 C18 C13 121.333 3.00 +4HK C21 C18 C13 118.705 1.50 +4HK C20 C19 C18 113.795 3.00 +4HK C20 C19 H16 108.757 1.50 +4HK C20 C19 H15 108.757 1.50 +4HK C18 C19 H16 108.878 1.50 +4HK C18 C19 H15 108.878 1.50 +4HK H16 C19 H15 107.653 1.50 +4HK C19 C20 H201 109.502 1.50 +4HK C19 C20 H202 109.502 1.50 +4HK C19 C20 H203 109.502 1.50 +4HK H201 C20 H202 109.418 1.57 +4HK H201 C20 H203 109.418 1.57 +4HK H202 C20 H203 109.418 1.57 +4HK C18 C13 O1 117.279 3.00 +4HK C18 C13 C12 121.689 1.50 +4HK O1 C13 C12 121.032 3.00 +4HK C13 C12 C11 118.998 1.50 +4HK C13 C12 H7 120.695 1.50 +4HK C11 C12 H7 120.307 1.50 +4HK C14 O1 C13 118.178 3.00 +4HK C15 C14 C17 104.595 3.00 +4HK C15 C14 O1 109.074 3.00 +4HK C15 C14 H8 111.013 3.00 +4HK C17 C14 O1 109.370 3.00 +4HK C17 C14 H8 111.826 1.84 +4HK O1 C14 H8 110.734 1.50 +4HK C14 C17 O2 106.006 1.50 +4HK C14 C17 H14 110.720 1.50 +4HK C14 C17 H13 110.720 1.50 +4HK O2 C17 H14 110.902 1.50 +4HK O2 C17 H13 110.902 1.50 +4HK H14 C17 H13 108.613 1.50 +4HK C16 O2 C17 107.349 3.00 +4HK C15 C16 O2 106.725 3.00 +4HK C15 C16 H12 110.363 1.50 +4HK C15 C16 H11 110.363 1.50 +4HK O2 C16 H12 110.315 1.50 +4HK O2 C16 H11 110.315 1.50 +4HK H12 C16 H11 108.674 1.50 +4HK C14 C15 C16 104.595 3.00 +4HK C14 C15 H9 110.924 1.50 +4HK C14 C15 H10 110.924 1.50 +4HK C16 C15 H9 111.353 1.50 +4HK C16 C15 H10 111.353 1.50 +4HK H9 C15 H10 109.193 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -240,37 +295,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -4HK sp2_sp3_1 C22 C11 C10 C9 0.000 10.0 6 -4HK const_sp2_sp2_5 C12 C11 C22 C21 0.000 5.0 2 -4HK const_49 C22 C11 C12 C13 0.000 10.0 2 -4HK sp2_sp2_4 C21 C22 C8 N4 0.000 5.0 2 -4HK const_10 C18 C21 C22 C8 180.000 10.0 2 -4HK const_48 C22 C8 N4 N3 180.000 10.0 2 -4HK const_45 C7 N3 N4 C8 0.000 10.0 2 -4HK const_15 C19 C18 C21 C22 180.000 10.0 2 -4HK sp2_sp3_8 C21 C18 C19 C20 -90.000 10.0 6 -4HK const_20 O1 C13 C18 C19 0.000 10.0 2 -4HK sp3_sp3_25 C18 C19 C20 H201 180.000 10.0 3 -4HK other_tor_1 N1 C1 C2 N2 90.000 10.0 1 -4HK const_22 C11 C12 C13 O1 180.000 10.0 2 -4HK sp2_sp2_5 C18 C13 O1 C14 180.000 5.0 2 -4HK sp3_sp3_43 C15 C14 O1 C13 180.000 10.0 3 -4HK sp3_sp3_37 O1 C14 C17 O2 60.000 10.0 3 -4HK sp3_sp3_4 O1 C14 C15 C16 -60.000 10.0 3 -4HK sp3_sp3_22 C14 C17 O2 C16 -60.000 10.0 3 -4HK sp3_sp3_19 C15 C16 O2 C17 60.000 10.0 3 -4HK sp3_sp3_10 C14 C15 C16 O2 -60.000 10.0 3 -4HK const_26 C1 C2 N2 C6 180.000 10.0 2 -4HK const_59 C1 C2 C3 C4 180.000 10.0 2 -4HK const_27 C5 C6 N2 C2 0.000 10.0 2 -4HK const_31 C7 C5 C6 N2 180.000 10.0 2 -4HK const_34 C3 C4 C5 C7 180.000 10.0 2 -4HK sp2_sp2_7 C6 C5 C7 N3 180.000 5.0 2 -4HK const_37 C2 C3 C4 C5 0.000 10.0 2 -4HK const_41 C9 C7 N3 N4 0.000 10.0 2 -4HK const_53 N3 C7 C9 C8 0.000 10.0 2 -4HK sp2_sp3_13 C8 C9 C10 C11 0.000 10.0 6 -4HK const_sp2_sp2_1 N4 C8 C9 C7 0.000 5.0 2 +4HK sp2_sp3_1 C22 C11 C10 C9 0.000 20.0 6 +4HK const_0 C12 C11 C22 C21 0.000 0.0 1 +4HK const_1 C22 C11 C12 C13 0.000 0.0 1 +4HK sp2_sp2_1 C21 C22 C8 N4 0.000 5.0 1 +4HK const_2 C18 C21 C22 C8 180.000 0.0 1 +4HK const_3 C22 C8 N4 N3 180.000 0.0 1 +4HK const_4 C7 N3 N4 C8 0.000 0.0 1 +4HK const_5 C19 C18 C21 C22 180.000 0.0 1 +4HK sp2_sp3_2 C21 C18 C19 C20 -90.000 20.0 6 +4HK const_6 O1 C13 C18 C19 0.000 0.0 1 +4HK sp3_sp3_1 C18 C19 C20 H201 180.000 10.0 3 +4HK const_7 C11 C12 C13 O1 180.000 0.0 1 +4HK sp2_sp2_2 C18 C13 O1 C14 180.000 5.0 2 +4HK sp2_sp3_3 C15 C14 O1 C13 180.000 20.0 3 +4HK sp3_sp3_2 O1 C14 C17 O2 60.000 10.0 3 +4HK sp3_sp3_3 O1 C14 C15 C16 -60.000 10.0 3 +4HK sp3_sp3_4 C14 C17 O2 C16 -60.000 10.0 3 +4HK sp3_sp3_5 C15 C16 O2 C17 60.000 10.0 3 +4HK sp3_sp3_6 C14 C15 C16 O2 -60.000 10.0 3 +4HK const_8 C1 C2 N2 C6 180.000 0.0 1 +4HK const_9 C1 C2 C3 C4 180.000 0.0 1 +4HK const_10 C5 C6 N2 C2 0.000 0.0 1 +4HK const_11 C7 C5 C6 N2 180.000 0.0 1 +4HK const_12 C3 C4 C5 C7 180.000 0.0 1 +4HK sp2_sp2_3 C6 C5 C7 N3 180.000 5.0 2 +4HK const_13 C2 C3 C4 C5 0.000 0.0 1 +4HK const_14 C9 C7 N3 N4 0.000 0.0 1 +4HK const_15 N3 C7 C9 C8 0.000 0.0 1 +4HK sp2_sp3_4 C8 C9 C10 C11 0.000 20.0 6 +4HK const_16 N4 C8 C9 C7 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -279,63 +334,99 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -4HK chir_1 C14 O1 C17 C15 positive +4HK chir_1 C14 O1 C17 C15 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -4HK plan-1 C10 0.020 -4HK plan-1 C11 0.020 -4HK plan-1 C12 0.020 -4HK plan-1 C13 0.020 -4HK plan-1 C18 0.020 -4HK plan-1 C19 0.020 -4HK plan-1 C21 0.020 -4HK plan-1 C22 0.020 -4HK plan-1 C8 0.020 -4HK plan-1 H17 0.020 -4HK plan-1 H7 0.020 -4HK plan-1 O1 0.020 -4HK plan-2 C10 0.020 -4HK plan-2 C22 0.020 -4HK plan-2 C5 0.020 -4HK plan-2 C7 0.020 -4HK plan-2 C8 0.020 -4HK plan-2 C9 0.020 -4HK plan-2 H1 0.020 -4HK plan-2 N3 0.020 -4HK plan-2 N4 0.020 -4HK plan-3 C1 0.020 -4HK plan-3 C2 0.020 -4HK plan-3 C3 0.020 -4HK plan-3 C4 0.020 -4HK plan-3 C5 0.020 -4HK plan-3 C6 0.020 -4HK plan-3 C7 0.020 -4HK plan-3 H2 0.020 -4HK plan-3 H3 0.020 -4HK plan-3 H4 0.020 -4HK plan-3 N2 0.020 +4HK plan-1 C10 0.020 +4HK plan-1 C11 0.020 +4HK plan-1 C12 0.020 +4HK plan-1 C13 0.020 +4HK plan-1 C18 0.020 +4HK plan-1 C19 0.020 +4HK plan-1 C21 0.020 +4HK plan-1 C22 0.020 +4HK plan-1 C8 0.020 +4HK plan-1 H17 0.020 +4HK plan-1 H7 0.020 +4HK plan-1 O1 0.020 +4HK plan-2 C10 0.020 +4HK plan-2 C22 0.020 +4HK plan-2 C5 0.020 +4HK plan-2 C7 0.020 +4HK plan-2 C8 0.020 +4HK plan-2 C9 0.020 +4HK plan-2 H1 0.020 +4HK plan-2 N3 0.020 +4HK plan-2 N4 0.020 +4HK plan-3 C1 0.020 +4HK plan-3 C2 0.020 +4HK plan-3 C3 0.020 +4HK plan-3 C4 0.020 +4HK plan-3 C5 0.020 +4HK plan-3 C6 0.020 +4HK plan-3 C7 0.020 +4HK plan-3 H2 0.020 +4HK plan-3 H3 0.020 +4HK plan-3 H4 0.020 +4HK plan-3 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +4HK ring-1 C9 NO +4HK ring-1 C10 NO +4HK ring-1 C11 NO +4HK ring-1 C22 NO +4HK ring-1 C8 NO +4HK ring-2 C11 YES +4HK ring-2 C22 YES +4HK ring-2 C21 YES +4HK ring-2 C18 YES +4HK ring-2 C13 YES +4HK ring-2 C12 YES +4HK ring-3 C7 YES +4HK ring-3 C9 YES +4HK ring-3 C8 YES +4HK ring-3 N4 YES +4HK ring-3 N3 YES +4HK ring-4 C14 NO +4HK ring-4 C17 NO +4HK ring-4 O2 NO +4HK ring-4 C16 NO +4HK ring-4 C15 NO +4HK ring-5 C2 YES +4HK ring-5 N2 YES +4HK ring-5 C6 YES +4HK ring-5 C5 YES +4HK ring-5 C4 YES +4HK ring-5 C3 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -4HK SMILES ACDLabs 12.01 N#Cc1ncc(cc1)c2c5c(nn2)c4cc(c(OC3CCOC3)cc4C5)CC -4HK InChI InChI 1.03 InChI=1S/C22H20N4O2/c1-2-13-7-18-15(9-20(13)28-17-5-6-27-12-17)8-19-21(25-26-22(18)19)14-3-4-16(10-23)24-11-14/h3-4,7,9,11,17H,2,5-6,8,12H2,1H3,(H,25,26)/t17-/m0/s1 -4HK InChIKey InChI 1.03 OAWMFMUHXBYJGX-KRWDZBQOSA-N -4HK SMILES_CANONICAL CACTVS 3.370 CCc1cc2c(Cc3c([nH]nc23)c4ccc(nc4)C#N)cc1O[C@H]5CCOC5 -4HK SMILES CACTVS 3.370 CCc1cc2c(Cc3c([nH]nc23)c4ccc(nc4)C#N)cc1O[CH]5CCOC5 -4HK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CCc1cc-2c(cc1O[C@H]3CCOC3)Cc4c2n[nH]c4c5ccc(nc5)C#N -4HK SMILES "OpenEye OEToolkits" 1.7.6 CCc1cc-2c(cc1OC3CCOC3)Cc4c2n[nH]c4c5ccc(nc5)C#N +4HK SMILES ACDLabs 12.01 "N#Cc1ncc(cc1)c2c5c(nn2)c4cc(c(OC3CCOC3)cc4C5)CC" +4HK InChI InChI 1.03 "InChI=1S/C22H20N4O2/c1-2-13-7-18-15(9-20(13)28-17-5-6-27-12-17)8-19-21(25-26-22(18)19)14-3-4-16(10-23)24-11-14/h3-4,7,9,11,17H,2,5-6,8,12H2,1H3,(H,25,26)/t17-/m0/s1" +4HK InChIKey InChI 1.03 OAWMFMUHXBYJGX-KRWDZBQOSA-N +4HK SMILES_CANONICAL CACTVS 3.370 "CCc1cc2c(Cc3c([nH]nc23)c4ccc(nc4)C#N)cc1O[C@H]5CCOC5" +4HK SMILES CACTVS 3.370 "CCc1cc2c(Cc3c([nH]nc23)c4ccc(nc4)C#N)cc1O[CH]5CCOC5" +4HK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCc1cc-2c(cc1O[C@H]3CCOC3)Cc4c2n[nH]c4c5ccc(nc5)C#N" +4HK SMILES "OpenEye OEToolkits" 1.7.6 "CCc1cc-2c(cc1OC3CCOC3)Cc4c2n[nH]c4c5ccc(nc5)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -4HK acedrg 243 "dictionary generator" -4HK acedrg_database 11 "data source" -4HK rdkit 2017.03.2 "Chemoinformatics tool" -4HK refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4HK acedrg 326 "dictionary generator" +4HK acedrg_database 12 "data source" +4HK rdkit 2023.03.3 "Chemoinformatics tool" +4HK servalcat 0.4.120 'optimization tool' diff --git a/4/4HN.cif b/4/4HN.cif index b6e76ecbc..d8752b8ae 100644 --- a/4/4HN.cif +++ b/4/4HN.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,122 +7,174 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -4HN 4HN "2-(2'-ETHOXYBIPHENYL-4-YL)-4-HYDROXY-1,6-NAPHTHYRIDINE-3-CARBONITRILE" NON-POLYMER 45 28 . -# +4HN 4HN "2-(2'-ETHOXYBIPHENYL-4-YL)-4-HYDROXY-1,6-NAPHTHYRIDINE-3-CARBONITRILE" NON-POLYMER 45 28 . + data_comp_4HN -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -4HN C1 C CSP 0 46.239 6.874 -23.223 -4HN C2 C CR16 0 43.037 3.702 -15.791 -4HN C3 C CR16 0 41.696 3.520 -16.094 -4HN C4 C CR16 0 43.946 3.942 -16.807 -4HN C5 C CR16 0 44.813 3.347 -20.210 -4HN C6 C CR16 0 45.321 5.440 -19.176 -4HN C7 C CR16 0 45.766 3.595 -21.182 -4HN C8 C CR16 0 46.279 5.687 -20.144 -4HN C9 C CR16 0 41.258 3.576 -17.400 -4HN C10 C CR16 0 50.752 3.553 -23.021 -4HN C11 C CR16 0 51.754 3.705 -23.932 -4HN C12 C CR16 0 50.680 5.450 -25.005 -4HN C13 C CR6 0 47.406 6.034 -23.190 -4HN C14 C CR66 0 49.571 5.383 -24.106 -4HN C15 C CR6 0 44.564 4.267 -19.190 -4HN C16 C CR6 0 46.514 4.772 -21.170 -4HN C17 C CR6 0 43.544 4.004 -18.142 -4HN C18 C CR66 0 49.621 4.396 -23.083 -4HN C19 C CR6 0 42.167 3.817 -18.425 -4HN C20 C CR6 0 48.417 6.223 -24.146 -4HN C21 C CR6 0 47.544 5.030 -22.211 -4HN C22 C CH3 0 41.194 2.918 -21.821 -4HN C23 C CH2 0 41.241 2.699 -20.339 -4HN N24 N NSP 0 45.331 7.580 -23.241 -4HN N25 N NRD6 0 51.729 4.647 -24.925 -4HN N26 N NRD6 0 48.612 4.242 -22.165 -4HN O27 O OH1 0 48.332 7.190 -25.122 -4HN O28 O O2 0 41.788 3.882 -19.743 -4HN H2 H H 0 43.331 3.663 -14.896 -4HN H3 H H 0 41.076 3.357 -15.402 -4HN H4 H H 0 44.859 4.065 -16.596 -4HN H5 H H 0 44.316 2.546 -20.243 -4HN H6 H H 0 45.176 6.076 -18.495 -4HN H7 H H 0 45.911 2.957 -21.864 -4HN H8 H H 0 46.773 6.492 -20.114 -4HN H9 H H 0 40.346 3.451 -17.598 -4HN H10 H H 0 50.810 2.890 -22.352 -4HN H11 H H 0 52.523 3.125 -23.883 -4HN H12 H H 0 50.666 6.098 -25.690 -4HN H221 H H 0 40.635 2.239 -22.232 -4HN H222 H H 0 42.092 2.860 -22.186 -4HN H223 H H 0 40.825 3.796 -22.008 -4HN H231 H H 0 41.802 1.924 -20.130 -4HN H232 H H 0 40.340 2.535 -19.993 -4HN H27 H H 0 48.956 7.778 -25.201 +4HN C1 C1 C CSP 0 3.463 -1.720 -2.041 +4HN C2 C2 C CR16 0 -4.795 -2.517 -1.627 +4HN C3 C3 C CR16 0 -5.738 -1.905 -0.835 +4HN C4 C4 C CR16 0 -3.461 -2.202 -1.472 +4HN C5 C5 C CR16 0 -0.601 -1.943 -0.565 +4HN C6 C6 C CR16 0 -1.078 0.370 -0.360 +4HN C7 C7 C CR16 0 0.753 -1.671 -0.502 +4HN C8 C8 C CR16 0 0.275 0.642 -0.290 +4HN C9 C9 C CR16 0 -5.361 -0.967 0.095 +4HN C10 C10 C CR16 0 4.588 2.257 1.745 +4HN C11 C11 C CR16 0 5.869 2.660 1.944 +4HN C12 C12 C CR16 0 6.671 1.194 0.364 +4HN C13 C13 C CR6 0 3.725 -0.722 -1.046 +4HN C14 C14 C CR66 0 5.393 0.690 0.064 +4HN C15 C15 C CR6 0 -1.566 -0.937 -0.438 +4HN C16 C16 C CR6 0 1.227 -0.374 -0.328 +4HN C17 C17 C CR6 0 -3.032 -1.220 -0.568 +4HN C18 C18 C CR66 0 4.315 1.254 0.792 +4HN C19 C19 C CR6 0 -4.014 -0.633 0.256 +4HN C20 C20 C CR6 0 5.059 -0.321 -0.887 +4HN C21 C21 C CR6 0 2.683 -0.049 -0.293 +4HN C22 C22 C CH3 0 -4.614 2.436 1.322 +4HN C23 C23 C CH2 0 -4.282 1.172 2.059 +4HN N24 N24 N NSP 0 3.255 -2.515 -2.836 +4HN N25 N25 N N20 0 6.915 2.132 1.255 +4HN N26 N26 N N20 0 3.014 0.865 0.613 +4HN O27 O27 O OH1 0 5.947 -0.987 -1.687 +4HN O28 O28 O O 0 -3.547 0.302 1.170 +4HN H2 H2 H H 0 -5.057 -3.159 -2.266 +4HN H3 H3 H H 0 -6.650 -2.126 -0.930 +4HN H4 H4 H H 0 -2.828 -2.617 -2.036 +4HN H5 H5 H H 0 -0.877 -2.843 -0.636 +4HN H6 H6 H H 0 -1.688 1.088 -0.308 +4HN H7 H7 H H 0 1.363 -2.392 -0.528 +4HN H8 H8 H H 0 0.556 1.540 -0.199 +4HN H9 H9 H H 0 -6.018 -0.560 0.629 +4HN H10 H10 H H 0 3.880 2.640 2.237 +4HN H11 H11 H H 0 6.052 3.341 2.591 +4HN H12 H12 H H 0 7.408 0.844 -0.100 +4HN H221 H221 H H 0 -5.143 3.016 1.894 +4HN H222 H222 H H 0 -5.121 2.222 0.522 +4HN H223 H223 H H 0 -3.794 2.891 1.072 +4HN H231 H231 H H 0 -5.101 0.735 2.367 +4HN H232 H232 H H 0 -3.734 1.379 2.843 +4HN H27 H27 H H 0 6.759 -0.735 -1.590 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4HN C1 C(C[6a]C[6a]2)(N) +4HN C2 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +4HN C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +4HN C4 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +4HN C5 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +4HN C6 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +4HN C7 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +4HN C8 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +4HN C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +4HN C10 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]N[6a]H)(H){3|C<3>} +4HN C11 C[6a](C[6a]C[6a,6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<2>} +4HN C12 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(H){1|H<1>,1|N<2>,1|O<2>,2|C<3>} +4HN C13 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(CN){4|C<3>} +4HN C14 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]O)(C[6a]N[6a]H){1|C<2>,1|H<1>,2|C<3>} +4HN C15 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|O<2>,3|C<3>,3|H<1>} +4HN C16 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)2{1|C<2>,2|H<1>,3|C<3>} +4HN C17 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]O){3|C<3>,4|H<1>} +4HN C18 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,1|O<2>,2|C<3>,2|H<1>} +4HN C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OC){2|H<1>,3|C<3>} +4HN C20 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(OH){1|H<1>,2|C<3>,2|N<2>} +4HN C21 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]C[6a]C){1|O<2>,2|H<1>,4|C<3>} +4HN C22 C(CHHO)(H)3 +4HN C23 C(OC[6a])(CH3)(H)2 +4HN N24 N(CC[6a]) +4HN N25 N[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H){1|H<1>,2|C<3>} +4HN N26 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2){1|C<2>,1|H<1>,5|C<3>} +4HN O27 O(C[6a]C[6a,6a]C[6a])(H) +4HN O28 O(C[6a]C[6a]2)(CCHH) +4HN H2 H(C[6a]C[6a]2) +4HN H3 H(C[6a]C[6a]2) +4HN H4 H(C[6a]C[6a]2) +4HN H5 H(C[6a]C[6a]2) +4HN H6 H(C[6a]C[6a]2) +4HN H7 H(C[6a]C[6a]2) +4HN H8 H(C[6a]C[6a]2) +4HN H9 H(C[6a]C[6a]2) +4HN H10 H(C[6a]C[6a,6a]C[6a]) +4HN H11 H(C[6a]C[6a]N[6a]) +4HN H12 H(C[6a]C[6a,6a]N[6a]) +4HN H221 H(CCHH) +4HN H222 H(CCHH) +4HN H223 H(CCHH) +4HN H231 H(CCHO) +4HN H232 H(CCHO) +4HN H27 H(OC[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -4HN C1 C13 SINGLE n 1.436 0.0100 1.436 0.0100 -4HN C1 N24 TRIPLE n 1.149 0.0200 1.149 0.0200 -4HN C2 C3 DOUBLE y 1.383 0.0123 1.383 0.0123 -4HN C2 C4 SINGLE y 1.381 0.0100 1.381 0.0100 -4HN C3 C9 SINGLE y 1.375 0.0106 1.375 0.0106 -4HN C4 C17 DOUBLE y 1.392 0.0100 1.392 0.0100 -4HN C5 C7 DOUBLE y 1.380 0.0100 1.380 0.0100 -4HN C5 C15 SINGLE y 1.392 0.0100 1.392 0.0100 -4HN C6 C8 SINGLE y 1.380 0.0100 1.380 0.0100 -4HN C6 C15 DOUBLE y 1.392 0.0100 1.392 0.0100 -4HN C7 C16 SINGLE y 1.391 0.0100 1.391 0.0100 -4HN C8 C16 DOUBLE y 1.391 0.0100 1.391 0.0100 -4HN C9 C19 DOUBLE y 1.387 0.0100 1.387 0.0100 -4HN C10 C11 DOUBLE y 1.359 0.0100 1.359 0.0100 -4HN C10 C18 SINGLE y 1.411 0.0100 1.411 0.0100 -4HN C11 N25 SINGLE y 1.362 0.0100 1.362 0.0100 -4HN C12 C14 SINGLE y 1.414 0.0200 1.414 0.0200 -4HN C12 N25 DOUBLE y 1.314 0.0130 1.314 0.0130 -4HN C13 C20 DOUBLE y 1.399 0.0111 1.399 0.0111 -4HN C13 C21 SINGLE y 1.374 0.0200 1.374 0.0200 -4HN C14 C18 DOUBLE y 1.421 0.0100 1.421 0.0100 -4HN C14 C20 SINGLE y 1.423 0.0144 1.423 0.0144 -4HN C15 C17 SINGLE n 1.484 0.0100 1.484 0.0100 -4HN C16 C21 SINGLE n 1.486 0.0100 1.486 0.0100 -4HN C17 C19 SINGLE y 1.405 0.0136 1.405 0.0136 -4HN C18 N26 SINGLE y 1.369 0.0100 1.369 0.0100 -4HN C19 O28 SINGLE n 1.371 0.0100 1.371 0.0100 -4HN C20 O27 SINGLE n 1.374 0.0155 1.374 0.0155 -4HN C21 N26 DOUBLE y 1.321 0.0100 1.321 0.0100 -4HN C22 C23 SINGLE n 1.498 0.0164 1.498 0.0164 -4HN C23 O28 SINGLE n 1.432 0.0104 1.432 0.0104 -4HN C2 H2 SINGLE n 1.082 0.0130 0.943 0.0180 -4HN C3 H3 SINGLE n 1.082 0.0130 0.943 0.0183 -4HN C4 H4 SINGLE n 1.082 0.0130 0.945 0.0186 -4HN C5 H5 SINGLE n 1.082 0.0130 0.944 0.0200 -4HN C6 H6 SINGLE n 1.082 0.0130 0.944 0.0200 -4HN C7 H7 SINGLE n 1.082 0.0130 0.945 0.0105 -4HN C8 H8 SINGLE n 1.082 0.0130 0.945 0.0105 -4HN C9 H9 SINGLE n 1.082 0.0130 0.941 0.0179 -4HN C10 H10 SINGLE n 1.082 0.0130 0.944 0.0183 -4HN C11 H11 SINGLE n 1.082 0.0130 0.965 0.0200 -4HN C12 H12 SINGLE n 1.082 0.0130 0.943 0.0200 -4HN C22 H221 SINGLE n 1.089 0.0100 0.971 0.0156 -4HN C22 H222 SINGLE n 1.089 0.0100 0.971 0.0156 -4HN C22 H223 SINGLE n 1.089 0.0100 0.971 0.0156 -4HN C23 H231 SINGLE n 1.089 0.0100 0.979 0.0127 -4HN C23 H232 SINGLE n 1.089 0.0100 0.979 0.0127 -4HN O27 H27 SINGLE n 0.966 0.0059 0.861 0.0200 +4HN C1 C13 SINGLE n 1.433 0.0100 1.433 0.0100 +4HN C1 N24 TRIPLE n 1.143 0.0104 1.143 0.0104 +4HN C2 C3 DOUBLE y 1.383 0.0129 1.383 0.0129 +4HN C2 C4 SINGLE y 1.383 0.0114 1.383 0.0114 +4HN C3 C9 SINGLE y 1.376 0.0119 1.376 0.0119 +4HN C4 C17 DOUBLE y 1.393 0.0119 1.393 0.0119 +4HN C5 C7 DOUBLE y 1.382 0.0100 1.382 0.0100 +4HN C5 C15 SINGLE y 1.393 0.0106 1.393 0.0106 +4HN C6 C8 SINGLE y 1.382 0.0100 1.382 0.0100 +4HN C6 C15 DOUBLE y 1.393 0.0106 1.393 0.0106 +4HN C7 C16 SINGLE y 1.390 0.0100 1.390 0.0100 +4HN C8 C16 DOUBLE y 1.390 0.0100 1.390 0.0100 +4HN C9 C19 DOUBLE y 1.389 0.0100 1.389 0.0100 +4HN C10 C11 DOUBLE y 1.360 0.0128 1.360 0.0128 +4HN C10 C18 SINGLE y 1.411 0.0100 1.411 0.0100 +4HN C11 N25 SINGLE y 1.360 0.0125 1.360 0.0125 +4HN C12 C14 SINGLE y 1.403 0.0107 1.403 0.0107 +4HN C12 N25 DOUBLE y 1.315 0.0105 1.315 0.0105 +4HN C13 C20 DOUBLE y 1.403 0.0128 1.403 0.0128 +4HN C13 C21 SINGLE y 1.421 0.0189 1.421 0.0189 +4HN C14 C18 DOUBLE y 1.419 0.0100 1.419 0.0100 +4HN C14 C20 SINGLE y 1.421 0.0188 1.421 0.0188 +4HN C15 C17 SINGLE n 1.485 0.0100 1.485 0.0100 +4HN C16 C21 SINGLE n 1.480 0.0110 1.480 0.0110 +4HN C17 C19 SINGLE y 1.398 0.0100 1.398 0.0100 +4HN C18 N26 SINGLE y 1.369 0.0100 1.369 0.0100 +4HN C19 O28 SINGLE n 1.375 0.0120 1.375 0.0120 +4HN C20 O27 SINGLE n 1.360 0.0154 1.360 0.0154 +4HN C21 N26 DOUBLE y 1.320 0.0140 1.320 0.0140 +4HN C22 C23 SINGLE n 1.496 0.0200 1.496 0.0200 +4HN C23 O28 SINGLE n 1.430 0.0154 1.430 0.0154 +4HN C2 H2 SINGLE n 1.085 0.0150 0.943 0.0175 +4HN C3 H3 SINGLE n 1.085 0.0150 0.944 0.0200 +4HN C4 H4 SINGLE n 1.085 0.0150 0.945 0.0190 +4HN C5 H5 SINGLE n 1.085 0.0150 0.945 0.0145 +4HN C6 H6 SINGLE n 1.085 0.0150 0.945 0.0145 +4HN C7 H7 SINGLE n 1.085 0.0150 0.946 0.0100 +4HN C8 H8 SINGLE n 1.085 0.0150 0.946 0.0100 +4HN C9 H9 SINGLE n 1.085 0.0150 0.941 0.0175 +4HN C10 H10 SINGLE n 1.085 0.0150 0.943 0.0110 +4HN C11 H11 SINGLE n 1.085 0.0150 0.957 0.0200 +4HN C12 H12 SINGLE n 1.085 0.0150 0.940 0.0183 +4HN C22 H221 SINGLE n 1.092 0.0100 0.971 0.0156 +4HN C22 H222 SINGLE n 1.092 0.0100 0.971 0.0156 +4HN C22 H223 SINGLE n 1.092 0.0100 0.971 0.0156 +4HN C23 H231 SINGLE n 1.092 0.0100 0.979 0.0131 +4HN C23 H232 SINGLE n 1.092 0.0100 0.979 0.0131 +4HN O27 H27 SINGLE n 0.966 0.0059 0.860 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -131,83 +182,84 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -4HN C13 C1 N24 177.968 1.50 -4HN C3 C2 C4 120.080 1.50 -4HN C3 C2 H2 120.012 1.50 -4HN C4 C2 H2 119.908 1.50 -4HN C2 C3 C9 120.527 1.50 -4HN C2 C3 H3 119.921 1.50 -4HN C9 C3 H3 119.552 1.50 -4HN C2 C4 C17 121.485 1.50 -4HN C2 C4 H4 119.508 1.50 -4HN C17 C4 H4 119.008 1.50 -4HN C7 C5 C15 121.164 1.50 -4HN C7 C5 H5 119.412 1.50 -4HN C15 C5 H5 119.425 1.50 -4HN C8 C6 C15 121.164 1.50 -4HN C8 C6 H6 119.412 1.50 -4HN C15 C6 H6 119.425 1.50 -4HN C5 C7 C16 120.932 1.50 -4HN C5 C7 H7 119.459 1.50 -4HN C16 C7 H7 119.609 1.50 -4HN C6 C8 C16 120.932 1.50 -4HN C6 C8 H8 119.459 1.50 -4HN C16 C8 H8 119.609 1.50 -4HN C3 C9 C19 119.382 1.50 -4HN C3 C9 H9 120.322 1.50 -4HN C19 C9 H9 120.297 1.50 -4HN C11 C10 C18 119.858 1.50 -4HN C11 C10 H10 120.375 1.50 -4HN C18 C10 H10 119.767 1.50 -4HN C10 C11 N25 122.599 1.50 -4HN C10 C11 H11 119.326 1.68 -4HN N25 C11 H11 118.074 1.50 -4HN C14 C12 N25 122.972 1.50 -4HN C14 C12 H12 118.544 1.50 -4HN N25 C12 H12 118.484 1.50 -4HN C1 C13 C20 119.720 1.58 -4HN C1 C13 C21 120.261 1.50 -4HN C20 C13 C21 120.019 1.50 -4HN C12 C14 C18 118.826 2.01 -4HN C12 C14 C20 123.013 2.39 -4HN C18 C14 C20 118.160 1.50 -4HN C5 C15 C6 117.607 1.50 -4HN C5 C15 C17 121.196 1.50 -4HN C6 C15 C17 121.196 1.50 -4HN C7 C16 C8 118.202 1.50 -4HN C7 C16 C21 120.899 1.50 -4HN C8 C16 C21 120.899 1.50 -4HN C4 C17 C15 119.566 1.50 -4HN C4 C17 C19 117.979 1.50 -4HN C15 C17 C19 122.454 1.50 -4HN C10 C18 C14 119.102 1.50 -4HN C10 C18 N26 118.948 1.50 -4HN C14 C18 N26 121.950 1.50 -4HN C9 C19 C17 120.548 1.50 -4HN C9 C19 O28 123.239 2.10 -4HN C17 C19 O28 116.212 1.50 -4HN C13 C20 C14 120.079 1.84 -4HN C13 C20 O27 121.579 3.00 -4HN C14 C20 O27 118.343 2.50 -4HN C13 C21 C16 122.200 1.79 -4HN C13 C21 N26 121.170 1.50 -4HN C16 C21 N26 116.630 1.50 -4HN C23 C22 H221 109.553 1.50 -4HN C23 C22 H222 109.553 1.50 -4HN C23 C22 H223 109.553 1.50 -4HN H221 C22 H222 109.410 1.50 -4HN H221 C22 H223 109.410 1.50 -4HN H222 C22 H223 109.410 1.50 -4HN C22 C23 O28 107.613 1.50 -4HN C22 C23 H231 110.271 1.50 -4HN C22 C23 H232 110.271 1.50 -4HN O28 C23 H231 110.040 1.50 -4HN O28 C23 H232 110.040 1.50 -4HN H231 C23 H232 108.599 1.50 -4HN C11 N25 C12 116.642 1.50 -4HN C18 N26 C21 118.622 1.50 -4HN C20 O27 H27 120.000 3.00 -4HN C19 O28 C23 117.464 1.77 +4HN C13 C1 N24 180.000 3.00 +4HN C3 C2 C4 120.064 1.50 +4HN C3 C2 H2 120.029 1.50 +4HN C4 C2 H2 119.907 1.50 +4HN C2 C3 C9 120.481 1.50 +4HN C2 C3 H3 119.954 1.50 +4HN C9 C3 H3 119.564 1.50 +4HN C2 C4 C17 121.338 1.50 +4HN C2 C4 H4 119.532 1.50 +4HN C17 C4 H4 119.130 1.50 +4HN C7 C5 C15 121.128 1.50 +4HN C7 C5 H5 119.387 1.50 +4HN C15 C5 H5 119.486 1.50 +4HN C8 C6 C15 121.128 1.50 +4HN C8 C6 H6 119.387 1.50 +4HN C15 C6 H6 119.486 1.50 +4HN C5 C7 C16 120.942 1.50 +4HN C5 C7 H7 119.420 1.50 +4HN C16 C7 H7 119.639 1.50 +4HN C6 C8 C16 120.942 1.50 +4HN C6 C8 H8 119.420 1.50 +4HN C16 C8 H8 119.639 1.50 +4HN C3 C9 C19 119.325 1.50 +4HN C3 C9 H9 120.343 1.50 +4HN C19 C9 H9 120.332 1.50 +4HN C11 C10 C18 120.098 1.76 +4HN C11 C10 H10 120.318 2.43 +4HN C18 C10 H10 119.583 1.50 +4HN C10 C11 N25 122.851 1.50 +4HN C10 C11 H11 119.079 2.71 +4HN N25 C11 H11 118.070 1.50 +4HN C14 C12 N25 123.029 3.00 +4HN C14 C12 H12 118.270 2.05 +4HN N25 C12 H12 118.701 3.00 +4HN C1 C13 C20 119.416 1.50 +4HN C1 C13 C21 120.630 3.00 +4HN C20 C13 C21 119.955 2.35 +4HN C12 C14 C18 117.065 1.50 +4HN C12 C14 C20 124.834 3.00 +4HN C18 C14 C20 118.101 1.50 +4HN C5 C15 C6 117.650 1.50 +4HN C5 C15 C17 121.175 1.50 +4HN C6 C15 C17 121.175 1.50 +4HN C7 C16 C8 118.212 1.50 +4HN C7 C16 C21 120.894 1.50 +4HN C8 C16 C21 120.894 1.50 +4HN C4 C17 C15 119.473 1.50 +4HN C4 C17 C19 118.179 1.50 +4HN C15 C17 C19 122.348 1.50 +4HN C10 C18 C14 119.357 1.50 +4HN C10 C18 N26 118.741 1.50 +4HN C14 C18 N26 121.902 1.50 +4HN C9 C19 C17 120.613 1.50 +4HN C9 C19 O28 121.937 3.00 +4HN C17 C19 O28 117.450 3.00 +4HN C13 C20 C14 120.638 1.50 +4HN C13 C20 O27 120.036 3.00 +4HN C14 C20 O27 119.326 3.00 +4HN C13 C21 C16 122.386 3.00 +4HN C13 C21 N26 120.800 1.50 +4HN C16 C21 N26 116.814 1.50 +4HN C23 C22 H221 109.543 1.50 +4HN C23 C22 H222 109.543 1.50 +4HN C23 C22 H223 109.543 1.50 +4HN H221 C22 H222 109.425 1.50 +4HN H221 C22 H223 109.425 1.50 +4HN H222 C22 H223 109.425 1.50 +4HN C22 C23 O28 107.879 3.00 +4HN C22 C23 H231 110.187 1.50 +4HN C22 C23 H232 110.187 1.50 +4HN O28 C23 H231 110.008 1.50 +4HN O28 C23 H232 110.008 1.50 +4HN H231 C23 H232 108.501 1.50 +4HN C11 N25 C12 117.599 3.00 +4HN C18 N26 C21 118.605 1.50 +4HN C20 O27 H27 108.144 3.00 +4HN C19 O28 C23 119.025 2.32 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -218,100 +270,138 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -4HN other_tor_1 N24 C1 C13 C20 90.000 10.0 1 -4HN const_sp2_sp2_5 C10 C11 N25 C12 0.000 5.0 2 -4HN const_sp2_sp2_9 N25 C12 C14 C18 0.000 5.0 2 -4HN const_sp2_sp2_7 C14 C12 N25 C11 0.000 5.0 2 -4HN const_20 C1 C13 C20 O27 0.000 10.0 2 -4HN const_84 C1 C13 C21 C16 0.000 10.0 2 -4HN const_13 C12 C14 C18 C10 0.000 10.0 2 -4HN const_24 C12 C14 C20 O27 0.000 10.0 2 -4HN sp2_sp2_1 C5 C15 C17 C4 180.000 5.0 2 -4HN sp2_sp2_5 C7 C16 C21 C13 180.000 5.0 2 -4HN const_62 C4 C17 C19 O28 180.000 10.0 2 -4HN const_26 C10 C18 N26 C21 180.000 10.0 2 -4HN sp2_sp2_9 C9 C19 O28 C23 180.000 5.0 2 -4HN sp2_sp2_11 C13 C20 O27 H27 180.000 5.0 2 -4HN const_49 C4 C2 C3 C9 0.000 10.0 2 -4HN const_69 C3 C2 C4 C17 0.000 10.0 2 -4HN const_27 C13 C21 N26 C18 0.000 10.0 2 -4HN sp3_sp3_1 H221 C22 C23 O28 180.000 10.0 3 -4HN sp3_sp3_10 C22 C23 O28 C19 180.000 10.0 3 -4HN const_53 C2 C3 C9 C19 0.000 10.0 2 -4HN const_67 C15 C17 C4 C2 180.000 10.0 2 -4HN const_73 C6 C15 C5 C7 0.000 10.0 2 -4HN const_29 C15 C5 C7 C16 0.000 10.0 2 -4HN const_45 C5 C15 C6 C8 0.000 10.0 2 -4HN const_41 C15 C6 C8 C16 0.000 10.0 2 -4HN const_33 C8 C16 C7 C5 0.000 10.0 2 -4HN const_37 C7 C16 C8 C6 0.000 10.0 2 -4HN const_59 O28 C19 C9 C3 180.000 10.0 2 -4HN const_sp2_sp2_1 C18 C10 C11 N25 0.000 5.0 2 -4HN const_77 C11 C10 C18 C14 0.000 10.0 2 +4HN const_0 C10 C11 N25 C12 0.000 0.0 1 +4HN const_1 N25 C12 C14 C18 0.000 0.0 1 +4HN const_2 C14 C12 N25 C11 0.000 0.0 1 +4HN const_3 C1 C13 C20 O27 0.000 0.0 1 +4HN const_4 C1 C13 C21 C16 0.000 0.0 1 +4HN const_5 C12 C14 C18 C10 0.000 0.0 1 +4HN const_6 C12 C14 C20 O27 0.000 0.0 1 +4HN sp2_sp2_1 C5 C15 C17 C4 180.000 5.0 2 +4HN sp2_sp2_2 C7 C16 C21 C13 180.000 5.0 2 +4HN const_7 C4 C17 C19 O28 180.000 0.0 1 +4HN const_8 C10 C18 N26 C21 180.000 0.0 1 +4HN sp2_sp2_3 C9 C19 O28 C23 180.000 5.0 2 +4HN sp2_sp2_4 C13 C20 O27 H27 180.000 5.0 2 +4HN const_9 C4 C2 C3 C9 0.000 0.0 1 +4HN const_10 C3 C2 C4 C17 0.000 0.0 1 +4HN const_11 C13 C21 N26 C18 0.000 0.0 1 +4HN sp3_sp3_1 H221 C22 C23 O28 180.000 10.0 3 +4HN sp2_sp3_1 C22 C23 O28 C19 180.000 20.0 3 +4HN const_12 C2 C3 C9 C19 0.000 0.0 1 +4HN const_13 C15 C17 C4 C2 180.000 0.0 1 +4HN const_14 C6 C15 C5 C7 0.000 0.0 1 +4HN const_15 C15 C5 C7 C16 0.000 0.0 1 +4HN const_16 C5 C15 C6 C8 0.000 0.0 1 +4HN const_17 C15 C6 C8 C16 0.000 0.0 1 +4HN const_18 C8 C16 C7 C5 0.000 0.0 1 +4HN const_19 C7 C16 C8 C6 0.000 0.0 1 +4HN const_20 O28 C19 C9 C3 180.000 0.0 1 +4HN const_21 C18 C10 C11 N25 0.000 0.0 1 +4HN const_22 C11 C10 C18 C14 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -4HN plan-1 C1 0.020 -4HN plan-1 C10 0.020 -4HN plan-1 C11 0.020 -4HN plan-1 C12 0.020 -4HN plan-1 C13 0.020 -4HN plan-1 C14 0.020 -4HN plan-1 C16 0.020 -4HN plan-1 C18 0.020 -4HN plan-1 C20 0.020 -4HN plan-1 C21 0.020 -4HN plan-1 H10 0.020 -4HN plan-1 H11 0.020 -4HN plan-1 H12 0.020 -4HN plan-1 N25 0.020 -4HN plan-1 N26 0.020 -4HN plan-1 O27 0.020 -4HN plan-2 C15 0.020 -4HN plan-2 C16 0.020 -4HN plan-2 C17 0.020 -4HN plan-2 C21 0.020 -4HN plan-2 C5 0.020 -4HN plan-2 C6 0.020 -4HN plan-2 C7 0.020 -4HN plan-2 C8 0.020 -4HN plan-2 H5 0.020 -4HN plan-2 H6 0.020 -4HN plan-2 H7 0.020 -4HN plan-2 H8 0.020 -4HN plan-3 C15 0.020 -4HN plan-3 C17 0.020 -4HN plan-3 C19 0.020 -4HN plan-3 C2 0.020 -4HN plan-3 C3 0.020 -4HN plan-3 C4 0.020 -4HN plan-3 C9 0.020 -4HN plan-3 H2 0.020 -4HN plan-3 H3 0.020 -4HN plan-3 H4 0.020 -4HN plan-3 H9 0.020 -4HN plan-3 O28 0.020 +4HN plan-1 C10 0.020 +4HN plan-1 C11 0.020 +4HN plan-1 C12 0.020 +4HN plan-1 C14 0.020 +4HN plan-1 C18 0.020 +4HN plan-1 C20 0.020 +4HN plan-1 H10 0.020 +4HN plan-1 H11 0.020 +4HN plan-1 H12 0.020 +4HN plan-1 N25 0.020 +4HN plan-1 N26 0.020 +4HN plan-2 C1 0.020 +4HN plan-2 C10 0.020 +4HN plan-2 C12 0.020 +4HN plan-2 C13 0.020 +4HN plan-2 C14 0.020 +4HN plan-2 C16 0.020 +4HN plan-2 C18 0.020 +4HN plan-2 C20 0.020 +4HN plan-2 C21 0.020 +4HN plan-2 N26 0.020 +4HN plan-2 O27 0.020 +4HN plan-3 C15 0.020 +4HN plan-3 C16 0.020 +4HN plan-3 C17 0.020 +4HN plan-3 C21 0.020 +4HN plan-3 C5 0.020 +4HN plan-3 C6 0.020 +4HN plan-3 C7 0.020 +4HN plan-3 C8 0.020 +4HN plan-3 H5 0.020 +4HN plan-3 H6 0.020 +4HN plan-3 H7 0.020 +4HN plan-3 H8 0.020 +4HN plan-4 C15 0.020 +4HN plan-4 C17 0.020 +4HN plan-4 C19 0.020 +4HN plan-4 C2 0.020 +4HN plan-4 C3 0.020 +4HN plan-4 C4 0.020 +4HN plan-4 C9 0.020 +4HN plan-4 H2 0.020 +4HN plan-4 H3 0.020 +4HN plan-4 H4 0.020 +4HN plan-4 H9 0.020 +4HN plan-4 O28 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +4HN ring-1 C10 YES +4HN ring-1 C11 YES +4HN ring-1 C12 YES +4HN ring-1 C14 YES +4HN ring-1 C18 YES +4HN ring-1 N25 YES +4HN ring-2 C13 YES +4HN ring-2 C14 YES +4HN ring-2 C18 YES +4HN ring-2 C20 YES +4HN ring-2 C21 YES +4HN ring-2 N26 YES +4HN ring-3 C5 YES +4HN ring-3 C6 YES +4HN ring-3 C7 YES +4HN ring-3 C8 YES +4HN ring-3 C15 YES +4HN ring-3 C16 YES +4HN ring-4 C2 YES +4HN ring-4 C3 YES +4HN ring-4 C4 YES +4HN ring-4 C9 YES +4HN ring-4 C17 YES +4HN ring-4 C19 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -4HN SMILES ACDLabs 12.01 N#Cc1c(O)c4c(nc1c3ccc(c2ccccc2OCC)cc3)ccnc4 -4HN InChI InChI 1.03 InChI=1S/C23H17N3O2/c1-2-28-21-6-4-3-5-17(21)15-7-9-16(10-8-15)22-18(13-24)23(27)19-14-25-12-11-20(19)26-22/h3-12,14H,2H2,1H3,(H,26,27) -4HN InChIKey InChI 1.03 IMYDUDGJIZQSHN-UHFFFAOYSA-N -4HN SMILES_CANONICAL CACTVS 3.385 CCOc1ccccc1c2ccc(cc2)c3nc4ccncc4c(O)c3C#N -4HN SMILES CACTVS 3.385 CCOc1ccccc1c2ccc(cc2)c3nc4ccncc4c(O)c3C#N -4HN SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 CCOc1ccccc1c2ccc(cc2)c3c(c(c4cnccc4n3)O)C#N -4HN SMILES "OpenEye OEToolkits" 1.9.2 CCOc1ccccc1c2ccc(cc2)c3c(c(c4cnccc4n3)O)C#N +4HN SMILES ACDLabs 12.01 "N#Cc1c(O)c4c(nc1c3ccc(c2ccccc2OCC)cc3)ccnc4" +4HN InChI InChI 1.03 "InChI=1S/C23H17N3O2/c1-2-28-21-6-4-3-5-17(21)15-7-9-16(10-8-15)22-18(13-24)23(27)19-14-25-12-11-20(19)26-22/h3-12,14H,2H2,1H3,(H,26,27)" +4HN InChIKey InChI 1.03 IMYDUDGJIZQSHN-UHFFFAOYSA-N +4HN SMILES_CANONICAL CACTVS 3.385 "CCOc1ccccc1c2ccc(cc2)c3nc4ccncc4c(O)c3C#N" +4HN SMILES CACTVS 3.385 "CCOc1ccccc1c2ccc(cc2)c3nc4ccncc4c(O)c3C#N" +4HN SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCOc1ccccc1c2ccc(cc2)c3c(c(c4cnccc4n3)O)C#N" +4HN SMILES "OpenEye OEToolkits" 1.9.2 "CCOc1ccccc1c2ccc(cc2)c3c(c(c4cnccc4n3)O)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -4HN acedrg 243 "dictionary generator" -4HN acedrg_database 11 "data source" -4HN rdkit 2017.03.2 "Chemoinformatics tool" -4HN refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4HN acedrg 326 "dictionary generator" +4HN acedrg_database 12 "data source" +4HN rdkit 2023.03.3 "Chemoinformatics tool" +4HN servalcat 0.4.120 'optimization tool' diff --git a/4/4HV.cif b/4/4HV.cif index fda09f48e..d8d48f1b3 100644 --- a/4/4HV.cif +++ b/4/4HV.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,135 +7,194 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -4HV 4HV N-[(2R)-1-(3-cyanophenyl)-3-hydroxypropan-2-yl]-5-(3,4-dimethoxyphenyl)furan-3-carboxamide NON-POLYMER 52 30 . -# +4HV 4HV "N-[(2R)-1-(3-cyanophenyl)-3-hydroxypropan-2-yl]-5-(3,4-dimethoxyphenyl)furan-3-carboxamide" NON-POLYMER 52 30 . + data_comp_4HV -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -4HV C1 C CH3 0 2.519 -7.609 41.534 -4HV O2 O O2 0 2.781 -7.531 42.933 -4HV C3 C CR6 0 3.501 -6.463 43.388 -4HV C4 C CR16 0 3.150 -5.131 43.202 -4HV C5 C CR16 0 3.950 -4.120 43.707 -4HV C6 C CR6 0 5.120 -4.409 44.415 -4HV C7 C CR16 0 5.478 -5.745 44.609 -4HV C8 C CR6 0 4.681 -6.769 44.104 -4HV O9 O O2 0 4.966 -8.100 44.253 -4HV C10 C CH3 0 4.913 -8.640 45.570 -4HV C11 C CR5 0 5.949 -3.337 44.943 -4HV C12 C CR15 0 6.526 -2.244 44.402 -4HV C13 C CR5 0 7.215 -1.572 45.439 -4HV C14 C CR15 0 7.015 -2.303 46.562 -4HV O15 O O2 0 6.240 -3.389 46.280 -4HV C16 C C 0 7.995 -0.335 45.332 -4HV O17 O O 0 7.470 0.710 44.929 -4HV N18 N NH1 0 9.289 -0.394 45.665 -4HV C19 C CH1 0 10.237 0.705 45.512 -4HV C21 C CH2 0 11.657 0.160 45.331 -4HV C22 C CR6 0 11.793 -0.824 44.189 -4HV C23 C CR16 0 12.072 -2.166 44.426 -4HV C24 C CR16 0 12.192 -3.066 43.377 -4HV C25 C CR16 0 12.035 -2.646 42.070 -4HV C26 C CR6 0 11.754 -1.311 41.817 -4HV C27 C CR16 0 11.634 -0.410 42.870 -4HV C28 C CSP 0 11.587 -0.854 40.469 -4HV N29 N NSP 0 11.401 -0.490 39.395 -4HV C30 C CH2 0 10.154 1.633 46.713 -4HV O31 O OH1 0 10.914 2.818 46.553 -4HV H1 H H 0 3.354 -7.543 41.042 -4HV H1A H H 0 1.931 -6.881 41.274 -4HV H1B H H 0 2.091 -8.457 41.333 -4HV H4 H H 0 2.367 -4.917 42.728 -4HV H5 H H 0 3.698 -3.222 43.571 -4HV H7 H H 0 6.254 -5.949 45.079 -4HV H10 H H 0 4.026 -8.502 45.942 -4HV H10A H H 0 5.572 -8.196 46.129 -4HV H10B H H 0 5.105 -9.591 45.536 -4HV H12 H H 0 6.481 -1.975 43.501 -4HV H14 H H 0 7.352 -2.109 47.427 -4HV HN18 H H 0 9.595 -1.134 46.017 -4HV H19 H H 0 9.997 1.216 44.704 -4HV H21 H H 0 11.935 -0.278 46.164 -4HV H21A H H 0 12.266 0.912 45.173 -4HV H23 H H 0 12.182 -2.467 45.314 -4HV H24 H H 0 12.382 -3.967 43.557 -4HV H25 H H 0 12.118 -3.261 41.363 -4HV H27 H H 0 11.443 0.498 42.694 -4HV H30 H H 0 10.472 1.150 47.505 -4HV H30A H H 0 9.214 1.870 46.862 -4HV HO31 H H 0 11.023 3.172 47.314 +4HV C1 C1 C CH3 0 -9.030 0.875 -1.350 +4HV O2 O2 O O 0 -7.810 1.600 -1.152 +4HV C3 C3 C CR6 0 -6.617 0.969 -0.898 +4HV C4 C4 C CR16 0 -6.377 -0.399 -0.795 +4HV C5 C5 C CR16 0 -5.103 -0.869 -0.533 +4HV C6 C6 C CR6 0 -4.033 0.009 -0.359 +4HV C7 C7 C CR16 0 -4.277 1.380 -0.466 +4HV C8 C8 C CR6 0 -5.545 1.867 -0.730 +4HV O9 O9 O O 0 -5.926 3.184 -0.858 +4HV C10 C10 C CH3 0 -4.995 4.268 -0.738 +4HV C11 C11 C CR5 0 -2.682 -0.478 -0.085 +4HV C12 C12 C CR15 0 -1.502 0.131 0.163 +4HV C13 C13 C CR5 0 -0.517 -0.874 0.339 +4HV C14 C14 C CR15 0 -1.170 -2.047 0.193 +4HV O15 O15 O O 0 -2.479 -1.835 -0.073 +4HV C16 C16 C C 0 0.904 -0.576 0.643 +4HV O17 O17 O O 0 1.235 0.598 0.840 +4HV N18 N18 N NH1 0 1.779 -1.601 0.662 +4HV C19 C19 C CH1 0 3.215 -1.521 0.957 +4HV C21 C21 C CH2 0 3.994 -1.273 -0.350 +4HV C22 C22 C CR6 0 5.389 -0.684 -0.159 +4HV C23 C23 C CR16 0 6.525 -1.480 -0.274 +4HV C24 C24 C CR16 0 7.792 -0.947 -0.107 +4HV C25 C25 C CR16 0 7.957 0.395 0.171 +4HV C26 C26 C CR6 0 6.840 1.202 0.281 +4HV C27 C27 C CR16 0 5.570 0.671 0.113 +4HV C28 C28 C CSP 0 6.990 2.605 0.571 +4HV N29 N29 N NSP 0 7.109 3.718 0.801 +4HV C30 C30 C CH2 0 3.675 -2.776 1.698 +4HV O31 O31 O OH1 0 4.910 -2.603 2.380 +4HV H1 H1 H H 0 -8.936 0.282 -2.114 +4HV H1A H1A H H 0 -9.753 1.502 -1.515 +4HV H1B H1B H H 0 -9.231 0.353 -0.556 +4HV H4 H4 H H 0 -7.079 -1.014 -0.904 +4HV H5 H5 H H 0 -4.965 -1.797 -0.466 +4HV H7 H7 H H 0 -3.564 1.975 -0.355 +4HV H10 H10 H H 0 -4.591 4.254 0.145 +4HV H10A H10A H H 0 -5.463 5.109 -0.865 +4HV H10B H10B H H 0 -4.304 4.179 -1.414 +4HV H12 H12 H H 0 -1.347 1.058 0.210 +4HV H14 H14 H H 0 -0.777 -2.907 0.257 +4HV HN18 HN18 H H 0 1.492 -2.410 0.447 +4HV H19 H19 H H 0 3.361 -0.753 1.550 +4HV H21 H21 H H 0 3.472 -0.657 -0.912 +4HV H21A H21A H H 0 4.067 -2.119 -0.849 +4HV H23 H23 H H 0 6.428 -2.400 -0.462 +4HV H24 H24 H H 0 8.544 -1.502 -0.184 +4HV H25 H25 H H 0 8.822 0.753 0.283 +4HV H27 H27 H H 0 4.810 1.227 0.192 +4HV H30 H30 H H 0 3.759 -3.513 1.062 +4HV H30A H30A H H 0 2.988 -3.024 2.346 +4HV HO31 HO31 H H 0 5.107 -3.329 2.767 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4HV C1 C(OC[6a])(H)3 +4HV O2 O(C[6a]C[6a]2)(CH3) +4HV C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,2|H<1>} +4HV C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|O<2>,2|C<3>} +4HV C5 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|O<2>} +4HV C6 C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|O<2>,2|H<1>,3|C<3>} +4HV C7 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]O)(H){1|H<1>,2|C<3>,2|O<2>} +4HV C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|H<1>,2|C<3>} +4HV O9 O(C[6a]C[6a]2)(CH3) +4HV C10 C(OC[6a])(H)3 +4HV C11 C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){3|C<3>,3|H<1>} +4HV C12 C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(H){1|H<1>,2|C<3>} +4HV C13 C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CNO){1|C<3>} +4HV C14 C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){1|C<3>,1|H<1>} +4HV O15 O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>} +4HV C16 C(C[5a]C[5a]2)(NCH)(O) +4HV O17 O(CC[5a]N) +4HV N18 N(CC[5a]O)(CCCH)(H) +4HV C19 C(CC[6a]HH)(CHHO)(NCH)(H) +4HV C21 C(C[6a]C[6a]2)(CCHN)(H)2 +4HV C22 C[6a](C[6a]C[6a]H)2(CCHH){1|C<2>,1|C<3>,1|H<1>} +4HV C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +4HV C24 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|C<4>} +4HV C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +4HV C26 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|H<1>} +4HV C27 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +4HV C28 C(C[6a]C[6a]2)(N) +4HV N29 N(CC[6a]) +4HV C30 C(CCHN)(OH)(H)2 +4HV O31 O(CCHH)(H) +4HV H1 H(CHHO) +4HV H1A H(CHHO) +4HV H1B H(CHHO) +4HV H4 H(C[6a]C[6a]2) +4HV H5 H(C[6a]C[6a]2) +4HV H7 H(C[6a]C[6a]2) +4HV H10 H(CHHO) +4HV H10A H(CHHO) +4HV H10B H(CHHO) +4HV H12 H(C[5a]C[5a]2) +4HV H14 H(C[5a]C[5a]O[5a]) +4HV HN18 H(NCC) +4HV H19 H(CCCN) +4HV H21 H(CC[6a]CH) +4HV H21A H(CC[6a]CH) +4HV H23 H(C[6a]C[6a]2) +4HV H24 H(C[6a]C[6a]2) +4HV H25 H(C[6a]C[6a]2) +4HV H27 H(C[6a]C[6a]2) +4HV H30 H(CCHO) +4HV H30A H(CCHO) +4HV HO31 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -4HV C1 O2 SINGLE n 1.424 0.0117 1.424 0.0117 -4HV O2 C3 SINGLE n 1.364 0.0100 1.364 0.0100 -4HV C3 C4 DOUBLE y 1.386 0.0100 1.386 0.0100 -4HV C3 C8 SINGLE y 1.408 0.0100 1.408 0.0100 -4HV C4 C5 SINGLE y 1.382 0.0100 1.382 0.0100 -4HV C5 C6 DOUBLE y 1.395 0.0100 1.395 0.0100 -4HV C6 C11 SINGLE n 1.455 0.0100 1.455 0.0100 -4HV C6 C7 SINGLE y 1.392 0.0100 1.392 0.0100 -4HV C7 C8 DOUBLE y 1.388 0.0100 1.388 0.0100 -4HV C8 O9 SINGLE n 1.367 0.0100 1.367 0.0100 -4HV O9 C10 SINGLE n 1.424 0.0117 1.424 0.0117 -4HV C11 C12 DOUBLE y 1.348 0.0100 1.348 0.0100 -4HV C11 O15 SINGLE y 1.370 0.0100 1.370 0.0100 -4HV C12 C13 SINGLE y 1.414 0.0100 1.414 0.0100 -4HV C13 C16 SINGLE n 1.463 0.0173 1.463 0.0173 -4HV C13 C14 DOUBLE y 1.355 0.0100 1.355 0.0100 -4HV C14 O15 SINGLE y 1.365 0.0113 1.365 0.0113 -4HV C16 O17 DOUBLE n 1.235 0.0149 1.235 0.0149 -4HV C16 N18 SINGLE n 1.332 0.0105 1.332 0.0105 -4HV N18 C19 SINGLE n 1.455 0.0112 1.455 0.0112 -4HV C19 C21 SINGLE n 1.530 0.0100 1.530 0.0100 -4HV C19 C30 SINGLE n 1.519 0.0136 1.519 0.0136 -4HV C21 C22 SINGLE n 1.512 0.0103 1.512 0.0103 -4HV C22 C27 SINGLE y 1.388 0.0100 1.388 0.0100 -4HV C22 C23 DOUBLE y 1.385 0.0110 1.385 0.0110 -4HV C23 C24 SINGLE y 1.383 0.0105 1.383 0.0105 -4HV C24 C25 DOUBLE y 1.377 0.0109 1.377 0.0109 -4HV C25 C26 SINGLE y 1.384 0.0119 1.384 0.0119 -4HV C26 C28 SINGLE n 1.433 0.0140 1.433 0.0140 -4HV C26 C27 DOUBLE y 1.389 0.0100 1.389 0.0100 -4HV C28 N29 TRIPLE n 1.149 0.0200 1.149 0.0200 -4HV C30 O31 SINGLE n 1.417 0.0200 1.417 0.0200 -4HV C1 H1 SINGLE n 1.089 0.0100 0.971 0.0157 -4HV C1 H1A SINGLE n 1.089 0.0100 0.971 0.0157 -4HV C1 H1B SINGLE n 1.089 0.0100 0.971 0.0157 -4HV C4 H4 SINGLE n 1.082 0.0130 0.940 0.0196 -4HV C5 H5 SINGLE n 1.082 0.0130 0.942 0.0166 -4HV C7 H7 SINGLE n 1.082 0.0130 0.930 0.0100 -4HV C10 H10 SINGLE n 1.089 0.0100 0.971 0.0157 -4HV C10 H10A SINGLE n 1.089 0.0100 0.971 0.0157 -4HV C10 H10B SINGLE n 1.089 0.0100 0.971 0.0157 -4HV C12 H12 SINGLE n 1.082 0.0130 0.941 0.0168 -4HV C14 H14 SINGLE n 1.082 0.0130 0.948 0.0200 -4HV N18 HN18 SINGLE n 1.016 0.0100 0.873 0.0200 -4HV C19 H19 SINGLE n 1.089 0.0100 0.986 0.0100 -4HV C21 H21 SINGLE n 1.089 0.0100 0.981 0.0150 -4HV C21 H21A SINGLE n 1.089 0.0100 0.981 0.0150 -4HV C23 H23 SINGLE n 1.082 0.0130 0.944 0.0174 -4HV C24 H24 SINGLE n 1.082 0.0130 0.938 0.0101 -4HV C25 H25 SINGLE n 1.082 0.0130 0.941 0.0168 -4HV C27 H27 SINGLE n 1.082 0.0130 0.944 0.0123 -4HV C30 H30 SINGLE n 1.089 0.0100 0.981 0.0174 -4HV C30 H30A SINGLE n 1.089 0.0100 0.981 0.0174 -4HV O31 HO31 SINGLE n 0.970 0.0120 0.846 0.0200 +4HV C1 O2 SINGLE n 1.424 0.0142 1.424 0.0142 +4HV O2 C3 SINGLE n 1.364 0.0100 1.364 0.0100 +4HV C3 C4 DOUBLE y 1.386 0.0102 1.386 0.0102 +4HV C3 C8 SINGLE y 1.407 0.0100 1.407 0.0100 +4HV C4 C5 SINGLE y 1.385 0.0100 1.385 0.0100 +4HV C5 C6 DOUBLE y 1.394 0.0100 1.394 0.0100 +4HV C6 C11 SINGLE n 1.455 0.0100 1.455 0.0100 +4HV C6 C7 SINGLE y 1.395 0.0100 1.395 0.0100 +4HV C7 C8 DOUBLE y 1.375 0.0100 1.375 0.0100 +4HV C8 O9 SINGLE n 1.367 0.0100 1.367 0.0100 +4HV O9 C10 SINGLE n 1.424 0.0142 1.424 0.0142 +4HV C11 C12 DOUBLE y 1.350 0.0100 1.350 0.0100 +4HV C11 O15 SINGLE y 1.370 0.0100 1.370 0.0100 +4HV C12 C13 SINGLE y 1.418 0.0100 1.418 0.0100 +4HV C13 C16 SINGLE n 1.474 0.0126 1.474 0.0126 +4HV C13 C14 DOUBLE y 1.349 0.0100 1.349 0.0100 +4HV C14 O15 SINGLE y 1.352 0.0100 1.352 0.0100 +4HV C16 O17 DOUBLE n 1.232 0.0107 1.232 0.0107 +4HV C16 N18 SINGLE n 1.338 0.0112 1.338 0.0112 +4HV N18 C19 SINGLE n 1.462 0.0100 1.462 0.0100 +4HV C19 C21 SINGLE n 1.534 0.0108 1.534 0.0108 +4HV C19 C30 SINGLE n 1.519 0.0117 1.519 0.0117 +4HV C21 C22 SINGLE n 1.523 0.0100 1.523 0.0100 +4HV C22 C27 SINGLE y 1.389 0.0185 1.389 0.0185 +4HV C22 C23 DOUBLE y 1.390 0.0116 1.390 0.0116 +4HV C23 C24 SINGLE y 1.383 0.0130 1.383 0.0130 +4HV C24 C25 DOUBLE y 1.380 0.0112 1.380 0.0112 +4HV C25 C26 SINGLE y 1.384 0.0100 1.384 0.0100 +4HV C26 C28 SINGLE n 1.440 0.0100 1.440 0.0100 +4HV C26 C27 DOUBLE y 1.388 0.0100 1.388 0.0100 +4HV C28 N29 TRIPLE n 1.143 0.0104 1.143 0.0104 +4HV C30 O31 SINGLE n 1.421 0.0108 1.421 0.0108 +4HV C1 H1 SINGLE n 1.092 0.0100 0.971 0.0159 +4HV C1 H1A SINGLE n 1.092 0.0100 0.971 0.0159 +4HV C1 H1B SINGLE n 1.092 0.0100 0.971 0.0159 +4HV C4 H4 SINGLE n 1.085 0.0150 0.941 0.0192 +4HV C5 H5 SINGLE n 1.085 0.0150 0.942 0.0148 +4HV C7 H7 SINGLE n 1.085 0.0150 0.936 0.0100 +4HV C10 H10 SINGLE n 1.092 0.0100 0.971 0.0159 +4HV C10 H10A SINGLE n 1.092 0.0100 0.971 0.0159 +4HV C10 H10B SINGLE n 1.092 0.0100 0.971 0.0159 +4HV C12 H12 SINGLE n 1.085 0.0150 0.941 0.0108 +4HV C14 H14 SINGLE n 1.085 0.0150 0.948 0.0200 +4HV N18 HN18 SINGLE n 1.013 0.0120 0.884 0.0200 +4HV C19 H19 SINGLE n 1.092 0.0100 0.981 0.0200 +4HV C21 H21 SINGLE n 1.092 0.0100 0.983 0.0163 +4HV C21 H21A SINGLE n 1.092 0.0100 0.983 0.0163 +4HV C23 H23 SINGLE n 1.085 0.0150 0.944 0.0143 +4HV C24 H24 SINGLE n 1.085 0.0150 0.938 0.0100 +4HV C25 H25 SINGLE n 1.085 0.0150 0.943 0.0163 +4HV C27 H27 SINGLE n 1.085 0.0150 0.945 0.0132 +4HV C30 H30 SINGLE n 1.092 0.0100 0.976 0.0180 +4HV C30 H30A SINGLE n 1.092 0.0100 0.976 0.0180 +4HV O31 HO31 SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -144,95 +202,96 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -4HV O2 C1 H1 109.428 1.50 -4HV O2 C1 H1A 109.428 1.50 -4HV O2 C1 H1B 109.428 1.50 -4HV H1 C1 H1A 109.509 1.50 -4HV H1 C1 H1B 109.509 1.50 -4HV H1A C1 H1B 109.509 1.50 -4HV C1 O2 C3 117.276 1.50 -4HV O2 C3 C4 125.133 1.50 -4HV O2 C3 C8 115.416 1.50 -4HV C4 C3 C8 119.451 1.50 -4HV C3 C4 C5 120.481 1.50 -4HV C3 C4 H4 119.668 1.50 -4HV C5 C4 H4 119.851 1.50 -4HV C4 C5 C6 121.315 1.50 -4HV C4 C5 H5 119.199 1.50 -4HV C6 C5 H5 119.486 1.50 -4HV C5 C6 C11 120.642 1.50 -4HV C5 C6 C7 118.788 1.50 -4HV C11 C6 C7 120.570 1.50 -4HV C6 C7 C8 119.934 1.50 -4HV C6 C7 H7 119.862 1.50 -4HV C8 C7 H7 120.204 1.50 -4HV C3 C8 C7 120.031 1.50 -4HV C3 C8 O9 115.535 1.50 -4HV C7 C8 O9 124.434 1.50 -4HV C8 O9 C10 117.276 1.50 -4HV O9 C10 H10 109.428 1.50 -4HV O9 C10 H10A 109.428 1.50 -4HV O9 C10 H10B 109.428 1.50 -4HV H10 C10 H10A 109.509 1.50 -4HV H10 C10 H10B 109.509 1.50 -4HV H10A C10 H10B 109.509 1.50 -4HV C6 C11 C12 134.115 1.50 -4HV C6 C11 O15 116.675 1.50 -4HV C12 C11 O15 109.210 1.50 -4HV C11 C12 C13 107.171 1.50 -4HV C11 C12 H12 126.604 1.50 -4HV C13 C12 H12 126.226 1.50 -4HV C12 C13 C16 127.501 2.80 -4HV C12 C13 C14 106.229 1.50 -4HV C16 C13 C14 126.270 2.77 -4HV C13 C14 O15 110.278 1.50 -4HV C13 C14 H14 126.306 3.00 -4HV O15 C14 H14 123.416 3.00 -4HV C11 O15 C14 107.112 1.50 -4HV C13 C16 O17 121.334 1.50 -4HV C13 C16 N18 117.293 2.07 -4HV O17 C16 N18 121.373 1.50 -4HV C16 N18 C19 123.191 2.23 -4HV C16 N18 HN18 118.829 1.50 -4HV C19 N18 HN18 117.981 1.99 -4HV N18 C19 C21 109.721 1.50 -4HV N18 C19 C30 110.106 1.50 -4HV N18 C19 H19 108.116 1.50 -4HV C21 C19 C30 111.290 1.50 -4HV C21 C19 H19 108.649 1.50 -4HV C30 C19 H19 108.566 1.50 -4HV C19 C21 C22 113.565 1.50 -4HV C19 C21 H21 108.865 1.50 -4HV C19 C21 H21A 108.865 1.50 -4HV C22 C21 H21 108.862 1.50 -4HV C22 C21 H21A 108.862 1.50 -4HV H21 C21 H21A 107.782 1.50 -4HV C21 C22 C27 120.855 1.50 -4HV C21 C22 C23 121.014 1.50 -4HV C27 C22 C23 118.131 1.50 -4HV C22 C23 C24 120.580 1.50 -4HV C22 C23 H23 119.612 1.50 -4HV C24 C23 H23 119.807 1.50 -4HV C23 C24 C25 120.184 1.50 -4HV C23 C24 H24 119.907 1.50 -4HV C25 C24 H24 119.907 1.50 -4HV C24 C25 C26 119.272 1.50 -4HV C24 C25 H25 120.124 1.50 -4HV C26 C25 H25 120.604 1.50 -4HV C25 C26 C28 119.953 1.50 -4HV C25 C26 C27 120.554 1.50 -4HV C28 C26 C27 119.493 1.50 -4HV C22 C27 C26 121.281 1.50 -4HV C22 C27 H27 118.938 1.50 -4HV C26 C27 H27 119.781 1.50 -4HV C26 C28 N29 177.968 1.50 -4HV C19 C30 O31 113.289 1.50 -4HV C19 C30 H30 108.916 1.50 -4HV C19 C30 H30A 108.916 1.50 -4HV O31 C30 H30 109.411 1.50 -4HV O31 C30 H30A 109.411 1.50 -4HV H30 C30 H30A 108.070 1.50 -4HV C30 O31 HO31 108.529 2.94 +4HV O2 C1 H1 109.437 1.50 +4HV O2 C1 H1A 109.437 1.50 +4HV O2 C1 H1B 109.437 1.50 +4HV H1 C1 H1A 109.501 1.55 +4HV H1 C1 H1B 109.501 1.55 +4HV H1A C1 H1B 109.501 1.55 +4HV C1 O2 C3 117.201 1.50 +4HV O2 C3 C4 125.119 1.50 +4HV O2 C3 C8 115.455 1.50 +4HV C4 C3 C8 119.426 1.50 +4HV C3 C4 C5 120.326 1.50 +4HV C3 C4 H4 119.737 1.50 +4HV C5 C4 H4 119.937 1.50 +4HV C4 C5 C6 121.133 1.50 +4HV C4 C5 H5 119.290 1.50 +4HV C6 C5 H5 119.577 1.50 +4HV C5 C6 C11 120.543 1.50 +4HV C5 C6 C7 119.010 1.50 +4HV C11 C6 C7 120.447 1.50 +4HV C6 C7 C8 120.452 1.50 +4HV C6 C7 H7 119.751 1.50 +4HV C8 C7 H7 119.797 1.50 +4HV C3 C8 C7 119.653 1.50 +4HV C3 C8 O9 115.600 1.50 +4HV C7 C8 O9 124.747 1.50 +4HV C8 O9 C10 117.201 1.50 +4HV O9 C10 H10 109.437 1.50 +4HV O9 C10 H10A 109.437 1.50 +4HV O9 C10 H10B 109.437 1.50 +4HV H10 C10 H10A 109.501 1.55 +4HV H10 C10 H10B 109.501 1.55 +4HV H10A C10 H10B 109.501 1.55 +4HV C6 C11 C12 133.920 1.50 +4HV C6 C11 O15 116.967 1.50 +4HV C12 C11 O15 109.113 1.50 +4HV C11 C12 C13 107.599 1.50 +4HV C11 C12 H12 126.836 1.50 +4HV C13 C12 H12 125.565 3.00 +4HV C12 C13 C16 125.294 3.00 +4HV C12 C13 C14 106.194 1.50 +4HV C16 C13 C14 128.512 3.00 +4HV C13 C14 O15 110.218 1.50 +4HV C13 C14 H14 125.318 1.50 +4HV O15 C14 H14 124.464 3.00 +4HV C11 O15 C14 106.877 1.50 +4HV C13 C16 O17 121.129 3.00 +4HV C13 C16 N18 116.429 1.53 +4HV O17 C16 N18 122.442 1.90 +4HV C16 N18 C19 123.585 3.00 +4HV C16 N18 HN18 119.099 1.96 +4HV C19 N18 HN18 117.316 3.00 +4HV N18 C19 C21 109.973 1.50 +4HV N18 C19 C30 109.863 1.50 +4HV N18 C19 H19 108.192 1.50 +4HV C21 C19 C30 111.233 1.50 +4HV C21 C19 H19 108.501 1.50 +4HV C30 C19 H19 108.452 1.50 +4HV C19 C21 C22 113.436 1.50 +4HV C19 C21 H21 108.908 1.50 +4HV C19 C21 H21A 108.908 1.50 +4HV C22 C21 H21 108.859 1.50 +4HV C22 C21 H21A 108.859 1.50 +4HV H21 C21 H21A 107.843 2.16 +4HV C21 C22 C27 120.988 1.50 +4HV C21 C22 C23 120.914 1.50 +4HV C27 C22 C23 118.098 1.50 +4HV C22 C23 C24 120.719 1.50 +4HV C22 C23 H23 119.541 1.50 +4HV C24 C23 H23 119.740 1.50 +4HV C23 C24 C25 120.268 1.50 +4HV C23 C24 H24 119.866 1.50 +4HV C25 C24 H24 119.866 1.50 +4HV C24 C25 C26 119.159 1.50 +4HV C24 C25 H25 120.206 1.50 +4HV C26 C25 H25 120.635 1.50 +4HV C25 C26 C28 119.924 1.50 +4HV C25 C26 C27 120.628 1.50 +4HV C28 C26 C27 119.448 1.50 +4HV C22 C27 C26 121.129 1.50 +4HV C22 C27 H27 118.952 1.50 +4HV C26 C27 H27 119.919 1.50 +4HV C26 C28 N29 180.000 3.00 +4HV C19 C30 O31 113.180 1.50 +4HV C19 C30 H30 108.940 1.50 +4HV C19 C30 H30A 108.940 1.50 +4HV O31 C30 H30 109.353 1.50 +4HV O31 C30 H30A 109.353 1.50 +4HV H30 C30 H30A 108.095 1.88 +4HV C30 O31 HO31 108.539 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -243,36 +302,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -4HV sp3_sp3_2 H1 C1 O2 C3 -60.000 10.0 3 -4HV const_sp2_sp2_3 C6 C11 C12 C13 180.000 5.0 2 -4HV const_60 C6 C11 O15 C14 180.000 10.0 2 -4HV const_sp2_sp2_6 C11 C12 C13 C16 180.000 5.0 2 -4HV const_11 C16 C13 C14 O15 180.000 10.0 2 -4HV sp2_sp2_10 C12 C13 C16 O17 0.000 5.0 2 -4HV const_13 C13 C14 O15 C11 0.000 10.0 2 -4HV sp2_sp2_15 O17 C16 N18 C19 0.000 5.0 2 -4HV sp2_sp3_1 C16 N18 C19 C21 0.000 10.0 6 -4HV sp3_sp3_9 N18 C19 C21 C22 180.000 10.0 3 -4HV sp3_sp3_18 N18 C19 C30 O31 180.000 10.0 3 -4HV sp2_sp3_8 C27 C22 C21 C19 -90.000 10.0 6 -4HV sp2_sp2_1 C4 C3 O2 C1 180.000 5.0 2 -4HV const_63 C21 C22 C23 C24 180.000 10.0 2 -4HV const_17 C21 C22 C27 C26 180.000 10.0 2 -4HV const_31 C22 C23 C24 C25 0.000 10.0 2 -4HV const_27 C23 C24 C25 C26 0.000 10.0 2 -4HV const_24 C24 C25 C26 C28 180.000 10.0 2 -4HV const_21 C28 C26 C27 C22 180.000 10.0 2 -4HV other_tor_1 N29 C28 C26 C25 90.000 10.0 1 -4HV sp3_sp3_27 C19 C30 O31 HO31 180.000 10.0 3 -4HV const_37 O2 C3 C4 C5 180.000 10.0 2 -4HV const_58 O2 C3 C8 O9 0.000 10.0 2 -4HV const_39 C3 C4 C5 C6 0.000 10.0 2 -4HV const_44 C4 C5 C6 C11 180.000 10.0 2 -4HV sp2_sp2_3 C12 C11 C6 C5 180.000 5.0 2 -4HV const_47 C5 C6 C7 C8 0.000 10.0 2 -4HV const_52 C6 C7 C8 O9 180.000 10.0 2 -4HV sp2_sp2_7 C3 C8 O9 C10 180.000 5.0 2 -4HV sp3_sp3_6 H10 C10 O9 C8 -60.000 10.0 3 +4HV sp2_sp3_1 H1 C1 O2 C3 -60.000 20.0 3 +4HV const_0 C6 C11 C12 C13 180.000 0.0 1 +4HV const_1 C6 C11 O15 C14 180.000 0.0 1 +4HV const_2 C11 C12 C13 C16 180.000 0.0 1 +4HV const_3 C16 C13 C14 O15 180.000 0.0 1 +4HV sp2_sp2_1 C12 C13 C16 O17 0.000 5.0 2 +4HV const_4 C13 C14 O15 C11 0.000 0.0 1 +4HV sp2_sp2_2 O17 C16 N18 C19 0.000 5.0 2 +4HV sp2_sp3_2 C16 N18 C19 C21 0.000 20.0 6 +4HV sp3_sp3_1 N18 C19 C21 C22 180.000 10.0 3 +4HV sp3_sp3_2 N18 C19 C30 O31 180.000 10.0 3 +4HV sp2_sp3_3 C27 C22 C21 C19 -90.000 20.0 6 +4HV sp2_sp2_3 C4 C3 O2 C1 180.000 5.0 2 +4HV const_5 C21 C22 C23 C24 180.000 0.0 1 +4HV const_6 C21 C22 C27 C26 180.000 0.0 1 +4HV const_7 C22 C23 C24 C25 0.000 0.0 1 +4HV const_8 C23 C24 C25 C26 0.000 0.0 1 +4HV const_9 C24 C25 C26 C28 180.000 0.0 1 +4HV const_10 C28 C26 C27 C22 180.000 0.0 1 +4HV sp3_sp3_3 C19 C30 O31 HO31 180.000 10.0 3 +4HV const_11 O2 C3 C4 C5 180.000 0.0 1 +4HV const_12 O2 C3 C8 O9 0.000 0.0 1 +4HV const_13 C3 C4 C5 C6 0.000 0.0 1 +4HV const_14 C4 C5 C6 C11 180.000 0.0 1 +4HV sp2_sp2_4 C12 C11 C6 C5 180.000 5.0 2 +4HV const_15 C5 C6 C7 C8 0.000 0.0 1 +4HV const_16 C6 C7 C8 O9 180.000 0.0 1 +4HV sp2_sp2_5 C3 C8 O9 C10 180.000 5.0 2 +4HV sp2_sp3_4 H10 C10 O9 C8 -60.000 20.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -281,72 +340,98 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -4HV chir_1 C19 N18 C30 C21 negative +4HV chir_1 C19 N18 C30 C21 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -4HV plan-1 C11 0.020 -4HV plan-1 C12 0.020 -4HV plan-1 C13 0.020 -4HV plan-1 C14 0.020 -4HV plan-1 C16 0.020 -4HV plan-1 C6 0.020 -4HV plan-1 H12 0.020 -4HV plan-1 H14 0.020 -4HV plan-1 O15 0.020 -4HV plan-2 C21 0.020 -4HV plan-2 C22 0.020 -4HV plan-2 C23 0.020 -4HV plan-2 C24 0.020 -4HV plan-2 C25 0.020 -4HV plan-2 C26 0.020 -4HV plan-2 C27 0.020 -4HV plan-2 C28 0.020 -4HV plan-2 H23 0.020 -4HV plan-2 H24 0.020 -4HV plan-2 H25 0.020 -4HV plan-2 H27 0.020 -4HV plan-3 C11 0.020 -4HV plan-3 C3 0.020 -4HV plan-3 C4 0.020 -4HV plan-3 C5 0.020 -4HV plan-3 C6 0.020 -4HV plan-3 C7 0.020 -4HV plan-3 C8 0.020 -4HV plan-3 H4 0.020 -4HV plan-3 H5 0.020 -4HV plan-3 H7 0.020 -4HV plan-3 O2 0.020 -4HV plan-3 O9 0.020 -4HV plan-4 C13 0.020 -4HV plan-4 C16 0.020 -4HV plan-4 N18 0.020 -4HV plan-4 O17 0.020 -4HV plan-5 C16 0.020 -4HV plan-5 C19 0.020 -4HV plan-5 HN18 0.020 -4HV plan-5 N18 0.020 +4HV plan-1 C11 0.020 +4HV plan-1 C12 0.020 +4HV plan-1 C13 0.020 +4HV plan-1 C14 0.020 +4HV plan-1 C16 0.020 +4HV plan-1 C6 0.020 +4HV plan-1 H12 0.020 +4HV plan-1 H14 0.020 +4HV plan-1 O15 0.020 +4HV plan-2 C21 0.020 +4HV plan-2 C22 0.020 +4HV plan-2 C23 0.020 +4HV plan-2 C24 0.020 +4HV plan-2 C25 0.020 +4HV plan-2 C26 0.020 +4HV plan-2 C27 0.020 +4HV plan-2 C28 0.020 +4HV plan-2 H23 0.020 +4HV plan-2 H24 0.020 +4HV plan-2 H25 0.020 +4HV plan-2 H27 0.020 +4HV plan-3 C11 0.020 +4HV plan-3 C3 0.020 +4HV plan-3 C4 0.020 +4HV plan-3 C5 0.020 +4HV plan-3 C6 0.020 +4HV plan-3 C7 0.020 +4HV plan-3 C8 0.020 +4HV plan-3 H4 0.020 +4HV plan-3 H5 0.020 +4HV plan-3 H7 0.020 +4HV plan-3 O2 0.020 +4HV plan-3 O9 0.020 +4HV plan-4 C13 0.020 +4HV plan-4 C16 0.020 +4HV plan-4 N18 0.020 +4HV plan-4 O17 0.020 +4HV plan-5 C16 0.020 +4HV plan-5 C19 0.020 +4HV plan-5 HN18 0.020 +4HV plan-5 N18 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +4HV ring-1 C11 YES +4HV ring-1 C12 YES +4HV ring-1 C13 YES +4HV ring-1 C14 YES +4HV ring-1 O15 YES +4HV ring-2 C22 YES +4HV ring-2 C23 YES +4HV ring-2 C24 YES +4HV ring-2 C25 YES +4HV ring-2 C26 YES +4HV ring-2 C27 YES +4HV ring-3 C3 YES +4HV ring-3 C4 YES +4HV ring-3 C5 YES +4HV ring-3 C6 YES +4HV ring-3 C7 YES +4HV ring-3 C8 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -4HV SMILES ACDLabs 12.01 O=C(c1cc(oc1)c2cc(OC)c(OC)cc2)NC(Cc3cccc(C#N)c3)CO -4HV InChI InChI 1.03 InChI=1S/C23H22N2O5/c1-28-20-7-6-17(10-22(20)29-2)21-11-18(14-30-21)23(27)25-19(13-26)9-15-4-3-5-16(8-15)12-24/h3-8,10-11,14,19,26H,9,13H2,1-2H3,(H,25,27)/t19-/m1/s1 -4HV InChIKey InChI 1.03 WYLRQKDQMNFNCH-LJQANCHMSA-N -4HV SMILES_CANONICAL CACTVS 3.370 COc1ccc(cc1OC)c2occ(c2)C(=O)N[C@@H](CO)Cc3cccc(c3)C#N -4HV SMILES CACTVS 3.370 COc1ccc(cc1OC)c2occ(c2)C(=O)N[CH](CO)Cc3cccc(c3)C#N -4HV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 COc1ccc(cc1OC)c2cc(co2)C(=O)N[C@H](Cc3cccc(c3)C#N)CO -4HV SMILES "OpenEye OEToolkits" 1.7.6 COc1ccc(cc1OC)c2cc(co2)C(=O)NC(Cc3cccc(c3)C#N)CO +4HV SMILES ACDLabs 12.01 "O=C(c1cc(oc1)c2cc(OC)c(OC)cc2)NC(Cc3cccc(C#N)c3)CO" +4HV InChI InChI 1.03 "InChI=1S/C23H22N2O5/c1-28-20-7-6-17(10-22(20)29-2)21-11-18(14-30-21)23(27)25-19(13-26)9-15-4-3-5-16(8-15)12-24/h3-8,10-11,14,19,26H,9,13H2,1-2H3,(H,25,27)/t19-/m1/s1" +4HV InChIKey InChI 1.03 WYLRQKDQMNFNCH-LJQANCHMSA-N +4HV SMILES_CANONICAL CACTVS 3.370 "COc1ccc(cc1OC)c2occ(c2)C(=O)N[C@@H](CO)Cc3cccc(c3)C#N" +4HV SMILES CACTVS 3.370 "COc1ccc(cc1OC)c2occ(c2)C(=O)N[CH](CO)Cc3cccc(c3)C#N" +4HV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1OC)c2cc(co2)C(=O)N[C@H](Cc3cccc(c3)C#N)CO" +4HV SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1OC)c2cc(co2)C(=O)NC(Cc3cccc(c3)C#N)CO" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -4HV acedrg 243 "dictionary generator" -4HV acedrg_database 11 "data source" -4HV rdkit 2017.03.2 "Chemoinformatics tool" -4HV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4HV acedrg 326 "dictionary generator" +4HV acedrg_database 12 "data source" +4HV rdkit 2023.03.3 "Chemoinformatics tool" +4HV servalcat 0.4.120 'optimization tool' diff --git a/4/4K0.cif b/4/4K0.cif index 7f48e8821..f699593c6 100644 --- a/4/4K0.cif +++ b/4/4K0.cif @@ -7,111 +7,156 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -4K0 4K0 4-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzenecarbonitrile NON-POLYMER 39 27 . +4K0 4K0 "4-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzenecarbonitrile" NON-POLYMER 39 27 . data_comp_4K0 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -4K0 N23 N NSP 0 20.910 80.476 -1.114 -4K0 C22 C CSP 0 20.610 80.693 -0.027 -4K0 C19 C CR6 0 20.162 80.994 1.309 -4K0 C20 C CR16 0 21.001 81.669 2.187 -4K0 C18 C CR16 0 18.891 80.609 1.720 -4K0 C17 C CR16 0 18.463 80.901 3.007 -4K0 C16 C CR6 0 19.293 81.578 3.901 -4K0 C21 C CR16 0 20.567 81.955 3.473 -4K0 C12 C CR6 0 18.837 81.885 5.271 -4K0 N15 N NRD6 0 19.121 83.120 5.736 -4K0 N7 N NT 0 18.668 83.328 7.029 -4K0 C8 C CR56 0 17.997 82.437 7.802 -4K0 N14 N NRD6 0 17.695 81.183 7.347 -4K0 C13 C CR16 0 18.138 80.937 6.059 -4K0 C11 C CR5 0 18.795 84.461 7.796 -4K0 N10 N NRD5 0 18.227 84.260 8.960 -4K0 N9 N NRD5 0 17.712 82.954 8.969 -4K0 C24 C CH2 0 19.466 85.730 7.377 -4K0 C25 C CR5 0 20.875 85.504 6.915 -4K0 C26 C CR15 0 21.987 85.241 7.666 -4K0 C1 C CR56 0 21.308 85.520 5.548 -4K0 C6 C CR16 0 20.695 85.720 4.302 -4K0 C5 C CR16 0 21.482 85.653 3.169 -4K0 C2 C CR56 0 22.697 85.257 5.559 -4K0 N27 N NR5 0 23.085 85.092 6.856 -4K0 N3 N NRD6 0 23.479 85.187 4.468 -4K0 C4 C CR16 0 22.850 85.388 3.299 -4K0 H20 H H 0 21.863 81.932 1.915 -4K0 H18 H H 0 18.318 80.152 1.129 -4K0 H17 H H 0 17.600 80.637 3.279 -4K0 H21 H H 0 21.143 82.413 4.063 -4K0 H13 H H 0 17.957 80.091 5.698 -4K0 H241 H H 0 19.475 86.352 8.133 -4K0 H242 H H 0 18.954 86.138 6.649 -4K0 H26 H H 0 22.003 85.171 8.608 -4K0 H6 H H 0 19.777 85.896 4.244 -4K0 H5 H H 0 21.104 85.784 2.316 -4K0 H27 H H 0 23.905 84.919 7.132 -4K0 H4 H H 0 23.368 85.346 2.513 +4K0 N23 N23 N NSP 0 21.284 80.603 -1.023 +4K0 C22 C22 C CSP 0 20.859 80.803 0.019 +4K0 C19 C19 C CR6 0 20.325 81.054 1.332 +4K0 C20 C20 C CR16 0 20.830 82.090 2.101 +4K0 C18 C18 C CR16 0 19.305 80.261 1.832 +4K0 C17 C17 C CR16 0 18.801 80.500 3.094 +4K0 C16 C16 C CR6 0 19.278 81.551 3.878 +4K0 C21 C21 C CR16 0 20.316 82.327 3.360 +4K0 C12 C12 C CR6 0 18.743 81.811 5.255 +4K0 N15 N15 N N20 0 19.030 82.978 5.803 +4K0 N7 N7 N NH0 0 18.596 83.318 7.076 +4K0 C8 C8 C CR56 0 17.861 82.454 7.833 +4K0 N14 N14 N N20 0 17.568 81.243 7.302 +4K0 C13 C13 C CR16 0 17.989 80.904 6.068 +4K0 C11 C11 C CR5 0 18.758 84.456 7.827 +4K0 N10 N10 N N20 0 18.155 84.291 8.971 +4K0 N9 N9 N N20 0 17.580 83.008 8.980 +4K0 C24 C24 C CH2 0 19.491 85.692 7.417 +4K0 C25 C25 C CR5 0 20.870 85.419 6.877 +4K0 C26 C26 C CR15 0 21.964 84.977 7.563 +4K0 C1 C1 C CR56 0 21.281 85.577 5.513 +4K0 C6 C6 C CR16 0 20.691 85.978 4.327 +4K0 C5 C5 C CR16 0 21.473 85.987 3.189 +4K0 C2 C2 C CR56 0 22.642 85.210 5.459 +4K0 N27 N27 N NH1 0 23.036 84.850 6.712 +4K0 N3 N3 N N20 0 23.424 85.209 4.376 +4K0 C4 C4 C CR16 0 22.807 85.603 3.255 +4K0 H20 H20 H H 0 21.524 82.635 1.769 +4K0 H18 H18 H H 0 18.956 79.553 1.315 +4K0 H17 H17 H H 0 18.102 79.957 3.414 +4K0 H21 H21 H H 0 20.671 83.034 3.868 +4K0 H13 H13 H H 0 17.794 80.049 5.731 +4K0 H241 H241 H H 0 19.571 86.286 8.190 +4K0 H242 H242 H H 0 18.971 86.159 6.734 +4K0 H26 H26 H H 0 21.983 84.787 8.488 +4K0 H6 H6 H H 0 19.791 86.233 4.299 +4K0 H5 H5 H H 0 21.102 86.254 2.364 +4K0 H27 H27 H H 0 23.831 84.586 6.932 +4K0 H4 H4 H H 0 23.313 85.621 2.460 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4K0 N23 N(CC[6a]) +4K0 C22 C(C[6a]C[6a]2)(N) +4K0 C19 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +4K0 C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +4K0 C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +4K0 C17 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<2>,2|C<3>} +4K0 C16 C[6a](C[6]C[6]N[6])(C[6a]C[6a]H)2{1|C<3>,1|N<2>,1|N<3>,3|H<1>} +4K0 C21 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<2>,2|C<3>} +4K0 C12 C[6](C[6a]C[6a]2)(N[6]N[5a,6])(C[6]N[6]H){2|H<1>,4|C<3>} +4K0 N15 N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6]){1|C<4>,1|H<1>,2|C<3>,3|N<2>} +4K0 N7 N[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]C)(N[6]C[6]){2|C<3>} +4K0 C8 C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(N[6]C[6]){1|C<3>,1|C<4>,1|H<1>} +4K0 N14 N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]H){2|C<3>,2|N<2>} +4K0 C13 C[6](C[6]C[6a]N[6])(N[6]C[5a,6])(H){1|N<2>,1|N<3>,2|C<3>} +4K0 C11 C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CC[5a]HH){1|C<3>,1|N<2>} +4K0 N10 N[5a](C[5a]N[5a,6]C)(N[5a]C[5a,6]){2|N<2>} +4K0 N9 N[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>} +4K0 C24 C(C[5a]C[5a,6a]C[5a])(C[5a]N[5a,6]N[5a])(H)2 +4K0 C25 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]HH){1|C<3>,1|N<2>,2|H<1>} +4K0 C26 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>} +4K0 C1 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,3|H<1>} +4K0 C6 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|N<3>} +4K0 C5 C[6a](C[6a]C[5a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +4K0 C2 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<3>,1|C<4>,3|H<1>} +4K0 N27 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>} +4K0 N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +4K0 C4 C[6a](N[6a]C[5a,6a])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +4K0 H20 H(C[6a]C[6a]2) +4K0 H18 H(C[6a]C[6a]2) +4K0 H17 H(C[6a]C[6a]2) +4K0 H21 H(C[6a]C[6a]2) +4K0 H13 H(C[6]C[6]N[6]) +4K0 H241 H(CC[5a]2H) +4K0 H242 H(CC[5a]2H) +4K0 H26 H(C[5a]C[5a]N[5a]) +4K0 H6 H(C[6a]C[5a,6a]C[6a]) +4K0 H5 H(C[6a]C[6a]2) +4K0 H27 H(N[5a]C[5a,6a]C[5a]) +4K0 H4 H(C[6a]C[6a]N[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -4K0 N23 C22 TRIPLE n 1.149 0.0200 1.149 0.0200 -4K0 C22 C19 SINGLE n 1.441 0.0112 1.441 0.0112 -4K0 C19 C20 DOUBLE y 1.386 0.0109 1.386 0.0109 -4K0 C19 C18 SINGLE y 1.386 0.0109 1.386 0.0109 -4K0 C20 C21 SINGLE y 1.383 0.0108 1.383 0.0108 -4K0 C18 C17 DOUBLE y 1.383 0.0108 1.383 0.0108 -4K0 C17 C16 SINGLE y 1.391 0.0100 1.391 0.0100 -4K0 C16 C21 DOUBLE y 1.391 0.0100 1.391 0.0100 -4K0 C16 C12 SINGLE n 1.471 0.0136 1.471 0.0136 -4K0 C12 N15 DOUBLE y 1.337 0.0179 1.337 0.0179 -4K0 C12 C13 SINGLE y 1.378 0.0200 1.378 0.0200 -4K0 N15 N7 SINGLE y 1.389 0.0100 1.389 0.0100 -4K0 N7 C8 SINGLE y 1.382 0.0200 1.382 0.0200 -4K0 N7 C11 SINGLE y 1.375 0.0100 1.375 0.0100 -4K0 C8 N14 SINGLE y 1.355 0.0200 1.355 0.0200 -4K0 C8 N9 DOUBLE y 1.304 0.0200 1.304 0.0200 -4K0 N14 C13 DOUBLE y 1.343 0.0200 1.343 0.0200 -4K0 C11 N10 DOUBLE y 1.310 0.0103 1.310 0.0103 -4K0 C11 C24 SINGLE n 1.494 0.0100 1.494 0.0100 -4K0 N10 N9 SINGLE y 1.398 0.0143 1.398 0.0143 -4K0 C24 C25 SINGLE n 1.499 0.0100 1.499 0.0100 -4K0 C25 C26 DOUBLE y 1.366 0.0100 1.366 0.0100 -4K0 C25 C1 SINGLE y 1.437 0.0100 1.437 0.0100 -4K0 C26 N27 SINGLE y 1.369 0.0100 1.369 0.0100 -4K0 C1 C6 DOUBLE y 1.401 0.0100 1.401 0.0100 -4K0 C1 C2 SINGLE y 1.412 0.0120 1.412 0.0120 -4K0 C6 C5 SINGLE y 1.379 0.0100 1.379 0.0100 -4K0 C5 C4 DOUBLE y 1.393 0.0144 1.393 0.0144 -4K0 C2 N27 SINGLE y 1.363 0.0100 1.363 0.0100 -4K0 C2 N3 DOUBLE y 1.339 0.0100 1.339 0.0100 -4K0 N3 C4 SINGLE y 1.337 0.0100 1.337 0.0100 -4K0 C20 H20 SINGLE n 1.082 0.0130 0.941 0.0168 -4K0 C18 H18 SINGLE n 1.082 0.0130 0.941 0.0168 -4K0 C17 H17 SINGLE n 1.082 0.0130 0.943 0.0195 -4K0 C21 H21 SINGLE n 1.082 0.0130 0.943 0.0195 -4K0 C13 H13 SINGLE n 1.082 0.0130 0.937 0.0100 -4K0 C24 H241 SINGLE n 1.089 0.0100 0.979 0.0162 -4K0 C24 H242 SINGLE n 1.089 0.0100 0.979 0.0162 -4K0 C26 H26 SINGLE n 1.082 0.0130 0.945 0.0191 -4K0 C6 H6 SINGLE n 1.082 0.0130 0.937 0.0103 -4K0 C5 H5 SINGLE n 1.082 0.0130 0.942 0.0191 -4K0 N27 H27 SINGLE n 1.016 0.0100 0.883 0.0200 -4K0 C4 H4 SINGLE n 1.082 0.0130 0.942 0.0134 +4K0 N23 C22 TRIPLE n 1.143 0.0104 1.143 0.0104 +4K0 C22 C19 SINGLE n 1.440 0.0107 1.440 0.0107 +4K0 C19 C20 DOUBLE y 1.388 0.0115 1.388 0.0115 +4K0 C19 C18 SINGLE y 1.388 0.0115 1.388 0.0115 +4K0 C20 C21 SINGLE y 1.380 0.0100 1.380 0.0100 +4K0 C18 C17 DOUBLE y 1.380 0.0100 1.380 0.0100 +4K0 C17 C16 SINGLE y 1.390 0.0100 1.390 0.0100 +4K0 C16 C21 DOUBLE y 1.390 0.0100 1.390 0.0100 +4K0 C16 C12 SINGLE n 1.478 0.0135 1.478 0.0135 +4K0 C12 N15 DOUBLE n 1.306 0.0138 1.306 0.0138 +4K0 C12 C13 SINGLE n 1.396 0.0200 1.396 0.0200 +4K0 N15 N7 SINGLE n 1.386 0.0101 1.386 0.0101 +4K0 N7 C8 SINGLE y 1.365 0.0100 1.365 0.0100 +4K0 N7 C11 SINGLE y 1.372 0.0100 1.372 0.0100 +4K0 C8 N14 SINGLE n 1.353 0.0100 1.353 0.0100 +4K0 C8 N9 DOUBLE y 1.304 0.0100 1.304 0.0100 +4K0 N14 C13 DOUBLE n 1.332 0.0183 1.332 0.0183 +4K0 C11 N10 DOUBLE y 1.304 0.0100 1.304 0.0100 +4K0 C11 C24 SINGLE n 1.490 0.0200 1.490 0.0200 +4K0 N10 N9 SINGLE y 1.405 0.0100 1.405 0.0100 +4K0 C24 C25 SINGLE n 1.506 0.0100 1.506 0.0100 +4K0 C25 C26 DOUBLE y 1.364 0.0100 1.364 0.0100 +4K0 C25 C1 SINGLE y 1.434 0.0100 1.434 0.0100 +4K0 C26 N27 SINGLE y 1.373 0.0100 1.373 0.0100 +4K0 C1 C6 DOUBLE y 1.383 0.0100 1.383 0.0100 +4K0 C1 C2 SINGLE y 1.415 0.0200 1.415 0.0200 +4K0 C6 C5 SINGLE y 1.381 0.0100 1.381 0.0100 +4K0 C5 C4 DOUBLE y 1.390 0.0100 1.390 0.0100 +4K0 C2 N27 SINGLE y 1.361 0.0100 1.361 0.0100 +4K0 C2 N3 DOUBLE y 1.336 0.0100 1.336 0.0100 +4K0 N3 C4 SINGLE y 1.339 0.0100 1.339 0.0100 +4K0 C20 H20 SINGLE n 1.085 0.0150 0.943 0.0163 +4K0 C18 H18 SINGLE n 1.085 0.0150 0.943 0.0163 +4K0 C17 H17 SINGLE n 1.085 0.0150 0.942 0.0155 +4K0 C21 H21 SINGLE n 1.085 0.0150 0.942 0.0155 +4K0 C13 H13 SINGLE n 1.085 0.0150 0.940 0.0148 +4K0 C24 H241 SINGLE n 1.092 0.0100 0.978 0.0176 +4K0 C24 H242 SINGLE n 1.092 0.0100 0.978 0.0176 +4K0 C26 H26 SINGLE n 1.085 0.0150 0.944 0.0195 +4K0 C6 H6 SINGLE n 1.085 0.0150 0.936 0.0100 +4K0 C5 H5 SINGLE n 1.085 0.0150 0.943 0.0150 +4K0 N27 H27 SINGLE n 1.013 0.0120 0.866 0.0116 +4K0 C4 H4 SINGLE n 1.085 0.0150 0.943 0.0126 loop_ _chem_comp_angle.comp_id @@ -120,75 +165,75 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -4K0 N23 C22 C19 177.968 1.50 -4K0 C22 C19 C20 119.956 1.50 -4K0 C22 C19 C18 119.956 1.50 -4K0 C20 C19 C18 120.088 1.50 -4K0 C19 C20 C21 119.737 1.50 -4K0 C19 C20 H20 120.447 1.50 -4K0 C21 C20 H20 119.816 1.50 -4K0 C19 C18 C17 119.737 1.50 -4K0 C19 C18 H18 120.447 1.50 -4K0 C17 C18 H18 119.816 1.50 -4K0 C18 C17 C16 120.745 1.50 -4K0 C18 C17 H17 119.559 1.50 -4K0 C16 C17 H17 119.696 1.50 -4K0 C17 C16 C21 118.948 1.50 -4K0 C17 C16 C12 120.526 1.50 -4K0 C21 C16 C12 120.526 1.50 -4K0 C20 C21 C16 120.745 1.50 -4K0 C20 C21 H21 119.559 1.50 -4K0 C16 C21 H21 119.696 1.50 -4K0 C16 C12 N15 116.661 3.00 -4K0 C16 C12 C13 121.442 2.15 -4K0 N15 C12 C13 121.897 1.66 -4K0 C12 N15 N7 115.193 1.50 -4K0 N15 N7 C8 128.423 1.50 -4K0 N15 N7 C11 124.271 1.50 -4K0 C8 N7 C11 105.207 1.50 -4K0 N7 C8 N14 123.101 1.50 -4K0 N7 C8 N9 110.935 1.50 -4K0 N14 C8 N9 125.964 1.50 -4K0 C8 N14 C13 112.140 1.50 -4K0 C12 C13 N14 121.992 1.66 -4K0 C12 C13 H13 119.882 1.50 -4K0 N14 C13 H13 118.126 1.50 -4K0 N7 C11 N10 110.795 1.50 -4K0 N7 C11 C24 124.900 1.50 -4K0 N10 C11 C24 124.305 2.54 -4K0 C11 N10 N9 108.142 1.50 -4K0 C8 N9 N10 106.592 1.50 -4K0 C11 C24 C25 111.269 2.00 -4K0 C11 C24 H241 108.978 1.50 -4K0 C11 C24 H242 108.978 1.50 -4K0 C25 C24 H241 108.919 1.50 -4K0 C25 C24 H242 108.919 1.50 -4K0 H241 C24 H242 108.145 1.79 -4K0 C24 C25 C26 127.746 2.55 -4K0 C24 C25 C1 125.626 2.61 -4K0 C26 C25 C1 106.628 1.50 -4K0 C25 C26 N27 109.821 1.50 -4K0 C25 C26 H26 125.401 1.50 -4K0 N27 C26 H26 124.778 1.50 -4K0 C25 C1 C6 135.180 1.50 -4K0 C25 C1 C2 107.098 1.50 -4K0 C6 C1 C2 117.722 1.50 -4K0 C1 C6 C5 118.873 1.50 -4K0 C1 C6 H6 120.351 1.50 -4K0 C5 C6 H6 120.775 1.50 -4K0 C6 C5 C4 120.060 1.50 -4K0 C6 C5 H5 120.155 1.50 -4K0 C4 C5 H5 119.785 1.50 -4K0 C1 C2 N27 108.325 1.50 -4K0 C1 C2 N3 124.903 1.50 -4K0 N27 C2 N3 126.771 1.50 -4K0 C26 N27 C2 108.127 1.50 -4K0 C26 N27 H27 125.814 1.67 -4K0 C2 N27 H27 126.059 1.50 -4K0 C2 N3 C4 113.973 1.50 -4K0 C5 C4 N3 124.468 1.50 -4K0 C5 C4 H4 118.034 1.50 -4K0 N3 C4 H4 117.498 1.50 +4K0 N23 C22 C19 180.000 3.00 +4K0 C22 C19 C20 119.940 1.50 +4K0 C22 C19 C18 119.940 1.50 +4K0 C20 C19 C18 120.119 1.50 +4K0 C19 C20 C21 119.864 1.50 +4K0 C19 C20 H20 120.352 1.50 +4K0 C21 C20 H20 119.784 1.50 +4K0 C19 C18 C17 119.864 1.50 +4K0 C19 C18 H18 120.352 1.50 +4K0 C17 C18 H18 119.784 1.50 +4K0 C18 C17 C16 120.619 1.50 +4K0 C18 C17 H17 119.649 1.50 +4K0 C16 C17 H17 119.731 1.50 +4K0 C17 C16 C21 118.919 1.50 +4K0 C17 C16 C12 120.541 2.43 +4K0 C21 C16 C12 120.541 2.43 +4K0 C20 C21 C16 120.619 1.50 +4K0 C20 C21 H21 119.649 1.50 +4K0 C16 C21 H21 119.731 1.50 +4K0 C16 C12 N15 116.388 3.00 +4K0 C16 C12 C13 123.438 3.00 +4K0 N15 C12 C13 120.173 3.00 +4K0 C12 N15 N7 118.399 2.79 +4K0 N15 N7 C8 122.650 1.50 +4K0 N15 N7 C11 130.742 1.50 +4K0 C8 N7 C11 106.608 1.50 +4K0 N7 C8 N14 120.759 3.00 +4K0 N7 C8 N9 109.223 1.50 +4K0 N14 C8 N9 130.018 2.81 +4K0 C8 N14 C13 117.845 3.00 +4K0 C12 C13 N14 120.173 3.00 +4K0 C12 C13 H13 119.356 3.00 +4K0 N14 C13 H13 120.470 1.50 +4K0 N7 C11 N10 108.933 1.50 +4K0 N7 C11 C24 125.738 1.50 +4K0 N10 C11 C24 125.329 3.00 +4K0 C11 N10 N9 108.040 1.50 +4K0 C8 N9 N10 107.197 1.50 +4K0 C11 C24 C25 111.272 3.00 +4K0 C11 C24 H241 109.060 1.50 +4K0 C11 C24 H242 109.060 1.50 +4K0 C25 C24 H241 108.620 1.50 +4K0 C25 C24 H242 108.620 1.50 +4K0 H241 C24 H242 107.785 1.60 +4K0 C24 C25 C26 127.725 1.50 +4K0 C24 C25 C1 125.659 1.50 +4K0 C26 C25 C1 106.617 1.50 +4K0 C25 C26 N27 109.670 1.50 +4K0 C25 C26 H26 125.214 1.50 +4K0 N27 C26 H26 125.116 1.50 +4K0 C25 C1 C6 136.203 1.52 +4K0 C25 C1 C2 107.032 1.50 +4K0 C6 C1 C2 116.765 1.50 +4K0 C1 C6 C5 117.816 1.50 +4K0 C1 C6 H6 121.024 1.50 +4K0 C5 C6 H6 121.160 1.50 +4K0 C6 C5 C4 120.272 1.50 +4K0 C6 C5 H5 119.964 1.50 +4K0 C4 C5 H5 119.764 1.50 +4K0 C1 C2 N27 108.411 1.50 +4K0 C1 C2 N3 126.473 1.50 +4K0 N27 C2 N3 125.116 1.50 +4K0 C26 N27 C2 108.271 1.50 +4K0 C26 N27 H27 126.111 1.50 +4K0 C2 N27 H27 125.618 1.50 +4K0 C2 N3 C4 114.231 1.50 +4K0 C5 C4 N3 124.443 1.50 +4K0 C5 C4 H4 117.938 1.50 +4K0 N3 C4 H4 117.619 1.50 loop_ _chem_comp_tor.comp_id @@ -200,36 +245,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -4K0 const_sp2_sp2_1 N14 C8 N7 N15 0.000 5.0 2 -4K0 const_69 C24 C11 N7 N15 0.000 10.0 2 -4K0 sp2_sp2_5 N7 C8 N14 C13 0.000 5.0 2 -4K0 const_sp2_sp2_5 N7 C8 N9 N10 0.000 5.0 2 -4K0 sp2_sp2_7 C12 C13 N14 C8 0.000 5.0 2 -4K0 const_sp2_sp2_9 C24 C11 N10 N9 180.000 5.0 2 -4K0 sp2_sp3_2 N7 C11 C24 C25 -90.000 10.0 6 -4K0 const_sp2_sp2_7 C11 N10 N9 C8 0.000 5.0 2 -4K0 sp2_sp3_8 C26 C25 C24 C11 -90.000 10.0 6 -4K0 const_32 C24 C25 C26 N27 180.000 10.0 2 -4K0 const_73 C6 C1 C25 C24 0.000 10.0 2 -4K0 const_34 C25 C26 N27 C2 0.000 10.0 2 -4K0 other_tor_1 N23 C22 C19 C20 90.000 10.0 1 -4K0 const_48 C25 C1 C6 C5 180.000 10.0 2 -4K0 const_42 C25 C1 C2 N27 0.000 10.0 2 -4K0 const_50 C4 C5 C6 C1 0.000 10.0 2 -4K0 const_54 N3 C4 C5 C6 0.000 10.0 2 -4K0 const_38 C1 C2 N27 C26 0.000 10.0 2 -4K0 const_60 C1 C2 N3 C4 0.000 10.0 2 -4K0 const_58 C5 C4 N3 C2 0.000 10.0 2 -4K0 const_12 C22 C19 C20 C21 180.000 10.0 2 -4K0 const_63 C17 C18 C19 C22 180.000 10.0 2 -4K0 const_14 C19 C20 C21 C16 0.000 10.0 2 -4K0 const_26 C16 C17 C18 C19 0.000 10.0 2 -4K0 const_22 C21 C16 C17 C18 0.000 10.0 2 -4K0 const_18 C17 C16 C21 C20 0.000 10.0 2 -4K0 sp2_sp2_11 N15 C12 C16 C17 0.000 5.0 2 -4K0 sp2_sp2_15 C16 C12 C13 N14 180.000 5.0 2 -4K0 sp2_sp2_2 C16 C12 N15 N7 180.000 5.0 2 -4K0 sp2_sp2_3 C12 N15 N7 C8 0.000 5.0 2 +4K0 const_0 N14 C8 N7 N15 0.000 0.0 1 +4K0 const_1 C24 C11 N7 N15 0.000 0.0 1 +4K0 sp2_sp2_1 N7 C8 N14 C13 0.000 5.0 1 +4K0 const_2 N7 C8 N9 N10 0.000 0.0 1 +4K0 sp2_sp2_2 C12 C13 N14 C8 0.000 5.0 1 +4K0 const_3 C24 C11 N10 N9 180.000 0.0 1 +4K0 sp2_sp3_1 N7 C11 C24 C25 -90.000 20.0 6 +4K0 const_4 C11 N10 N9 C8 0.000 0.0 1 +4K0 sp2_sp3_2 C26 C25 C24 C11 -90.000 20.0 6 +4K0 const_5 C24 C25 C26 N27 180.000 0.0 1 +4K0 const_6 C6 C1 C25 C24 0.000 0.0 1 +4K0 const_7 C25 C26 N27 C2 0.000 0.0 1 +4K0 const_8 C25 C1 C6 C5 180.000 0.0 1 +4K0 const_9 C25 C1 C2 N27 0.000 0.0 1 +4K0 const_10 C4 C5 C6 C1 0.000 0.0 1 +4K0 const_11 N3 C4 C5 C6 0.000 0.0 1 +4K0 const_12 C1 C2 N27 C26 0.000 0.0 1 +4K0 const_13 C1 C2 N3 C4 0.000 0.0 1 +4K0 const_14 C5 C4 N3 C2 0.000 0.0 1 +4K0 const_15 C22 C19 C20 C21 180.000 0.0 1 +4K0 const_16 C17 C18 C19 C22 180.000 0.0 1 +4K0 const_17 C19 C20 C21 C16 0.000 0.0 1 +4K0 const_18 C16 C17 C18 C19 0.000 0.0 1 +4K0 const_19 C21 C16 C17 C18 0.000 0.0 1 +4K0 const_20 C17 C16 C21 C20 0.000 0.0 1 +4K0 sp2_sp2_3 N15 C12 C16 C17 0.000 5.0 2 +4K0 sp2_sp2_4 C16 C12 C13 N14 180.000 5.0 1 +4K0 sp2_sp2_5 C16 C12 N15 N7 180.000 5.0 1 +4K0 sp2_sp2_6 C12 N15 N7 C8 0.000 5.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -237,44 +281,88 @@ _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd 4K0 plan-1 C11 0.020 -4K0 plan-1 C12 0.020 -4K0 plan-1 C13 0.020 -4K0 plan-1 C16 0.020 4K0 plan-1 C24 0.020 -4K0 plan-1 C8 0.020 -4K0 plan-1 H13 0.020 +4K0 plan-1 C8 0.020 4K0 plan-1 N10 0.020 4K0 plan-1 N14 0.020 4K0 plan-1 N15 0.020 -4K0 plan-1 N7 0.020 -4K0 plan-1 N9 0.020 -4K0 plan-2 C1 0.020 -4K0 plan-2 C2 0.020 +4K0 plan-1 N7 0.020 +4K0 plan-1 N9 0.020 +4K0 plan-2 C1 0.020 +4K0 plan-2 C2 0.020 4K0 plan-2 C24 0.020 4K0 plan-2 C25 0.020 4K0 plan-2 C26 0.020 -4K0 plan-2 C4 0.020 -4K0 plan-2 C5 0.020 -4K0 plan-2 C6 0.020 +4K0 plan-2 C6 0.020 4K0 plan-2 H26 0.020 4K0 plan-2 H27 0.020 -4K0 plan-2 H4 0.020 -4K0 plan-2 H5 0.020 -4K0 plan-2 H6 0.020 4K0 plan-2 N27 0.020 -4K0 plan-2 N3 0.020 -4K0 plan-3 C12 0.020 -4K0 plan-3 C16 0.020 -4K0 plan-3 C17 0.020 -4K0 plan-3 C18 0.020 -4K0 plan-3 C19 0.020 -4K0 plan-3 C20 0.020 -4K0 plan-3 C21 0.020 -4K0 plan-3 C22 0.020 -4K0 plan-3 H17 0.020 -4K0 plan-3 H18 0.020 -4K0 plan-3 H20 0.020 -4K0 plan-3 H21 0.020 +4K0 plan-2 N3 0.020 +4K0 plan-3 C1 0.020 +4K0 plan-3 C2 0.020 +4K0 plan-3 C25 0.020 +4K0 plan-3 C4 0.020 +4K0 plan-3 C5 0.020 +4K0 plan-3 C6 0.020 +4K0 plan-3 H4 0.020 +4K0 plan-3 H5 0.020 +4K0 plan-3 H6 0.020 +4K0 plan-3 N27 0.020 +4K0 plan-3 N3 0.020 +4K0 plan-4 C12 0.020 +4K0 plan-4 C16 0.020 +4K0 plan-4 C17 0.020 +4K0 plan-4 C18 0.020 +4K0 plan-4 C19 0.020 +4K0 plan-4 C20 0.020 +4K0 plan-4 C21 0.020 +4K0 plan-4 C22 0.020 +4K0 plan-4 H17 0.020 +4K0 plan-4 H18 0.020 +4K0 plan-4 H20 0.020 +4K0 plan-4 H21 0.020 +4K0 plan-5 C12 0.020 +4K0 plan-5 C13 0.020 +4K0 plan-5 C16 0.020 +4K0 plan-5 N15 0.020 +4K0 plan-6 C12 0.020 +4K0 plan-6 C13 0.020 +4K0 plan-6 H13 0.020 +4K0 plan-6 N14 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +4K0 ring-1 C12 NO +4K0 ring-1 N15 NO +4K0 ring-1 N7 NO +4K0 ring-1 C8 NO +4K0 ring-1 N14 NO +4K0 ring-1 C13 NO +4K0 ring-2 N7 YES +4K0 ring-2 C8 YES +4K0 ring-2 C11 YES +4K0 ring-2 N10 YES +4K0 ring-2 N9 YES +4K0 ring-3 C25 YES +4K0 ring-3 C26 YES +4K0 ring-3 C1 YES +4K0 ring-3 C2 YES +4K0 ring-3 N27 YES +4K0 ring-4 C1 YES +4K0 ring-4 C6 YES +4K0 ring-4 C5 YES +4K0 ring-4 C2 YES +4K0 ring-4 N3 YES +4K0 ring-4 C4 YES +4K0 ring-5 C19 YES +4K0 ring-5 C20 YES +4K0 ring-5 C18 YES +4K0 ring-5 C17 YES +4K0 ring-5 C16 YES +4K0 ring-5 C21 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -282,20 +370,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -4K0 SMILES ACDLabs 12.01 N#Cc5ccc(c1nn2c(nnc2nc1)Cc4c3cccnc3nc4)cc5 -4K0 InChI InChI 1.03 InChI=1S/C19H12N8/c20-9-12-3-5-13(6-4-12)16-11-23-19-25-24-17(27(19)26-16)8-14-10-22-18-15(14)2-1-7-21-18/h1-7,10-11H,8H2,(H,21,22) -4K0 InChIKey InChI 1.03 JJWKCZCBEYPJAJ-UHFFFAOYSA-N -4K0 SMILES_CANONICAL CACTVS 3.385 N#Cc1ccc(cc1)c2cnc3nnc(Cc4c[nH]c5ncccc45)n3n2 -4K0 SMILES CACTVS 3.385 N#Cc1ccc(cc1)c2cnc3nnc(Cc4c[nH]c5ncccc45)n3n2 -4K0 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cc2c(c[nH]c2nc1)Cc3nnc4n3nc(cn4)c5ccc(cc5)C#N -4K0 SMILES "OpenEye OEToolkits" 1.9.2 c1cc2c(c[nH]c2nc1)Cc3nnc4n3nc(cn4)c5ccc(cc5)C#N +4K0 SMILES ACDLabs 12.01 "N#Cc5ccc(c1nn2c(nnc2nc1)Cc4c3cccnc3nc4)cc5" +4K0 InChI InChI 1.03 "InChI=1S/C19H12N8/c20-9-12-3-5-13(6-4-12)16-11-23-19-25-24-17(27(19)26-16)8-14-10-22-18-15(14)2-1-7-21-18/h1-7,10-11H,8H2,(H,21,22)" +4K0 InChIKey InChI 1.03 JJWKCZCBEYPJAJ-UHFFFAOYSA-N +4K0 SMILES_CANONICAL CACTVS 3.385 "N#Cc1ccc(cc1)c2cnc3nnc(Cc4c[nH]c5ncccc45)n3n2" +4K0 SMILES CACTVS 3.385 "N#Cc1ccc(cc1)c2cnc3nnc(Cc4c[nH]c5ncccc45)n3n2" +4K0 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(c[nH]c2nc1)Cc3nnc4n3nc(cn4)c5ccc(cc5)C#N" +4K0 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c(c[nH]c2nc1)Cc3nnc4n3nc(cn4)c5ccc(cc5)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -4K0 acedrg 243 "dictionary generator" -4K0 acedrg_database 11 "data source" -4K0 rdkit 2017.03.2 "Chemoinformatics tool" -4K0 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4K0 acedrg 326 "dictionary generator" +4K0 acedrg_database 12 "data source" +4K0 rdkit 2023.03.3 "Chemoinformatics tool" +4K0 servalcat 0.4.120 'optimization tool' diff --git a/4/4KT.cif b/4/4KT.cif index 468d84842..0ef9ce946 100644 --- a/4/4KT.cif +++ b/4/4KT.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,142 +7,204 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -4KT 4KT 4-methoxy-3-[2-[(3-methoxy-4-morpholin-4-yl-phenyl)amino]pyridin-4-yl]benzenecarbonitrile NON-POLYMER 55 31 . -# +4KT 4KT "4-methoxy-3-[2-[(3-methoxy-4-morpholin-4-yl-phenyl)amino]pyridin-4-yl]benzenecarbonitrile" NON-POLYMER 55 31 . + data_comp_4KT -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -4KT C14 C CR16 0 -14.086 -55.475 -28.502 -4KT C16 C CR16 0 -14.752 -56.339 -29.346 -4KT C17 C CR6 0 -15.097 -57.623 -28.920 -4KT C22 C CH2 0 -16.221 -60.877 -30.078 -4KT C21 C CH2 0 -18.021 -59.373 -30.179 -4KT C20 C CH2 0 -15.208 -59.768 -30.253 -4KT C19 C CR6 0 -14.756 -58.025 -27.606 -4KT C18 C CR16 0 -14.081 -57.149 -26.768 -4KT C3 C CR16 0 -6.988 -54.530 -30.758 -4KT C2 C CR16 0 -7.670 -54.131 -28.481 -4KT C4 C CR6 0 -8.983 -53.902 -28.896 -4KT C5 C CR16 0 -8.281 -54.306 -31.190 -4KT C11 C CR16 0 -10.966 -52.124 -26.233 -4KT C9 C CR6 0 -12.011 -54.132 -26.644 -4KT C8 C CR6 0 -10.015 -53.572 -27.876 -4KT C24 C CH3 0 -15.946 -59.424 -26.065 -4KT C6 C CR6 0 -9.279 -53.995 -30.274 -4KT C1 C CR6 0 -6.672 -54.445 -29.407 -4KT C7 C CR16 0 -11.051 -54.463 -27.601 -4KT N1 N NRD6 0 -11.970 -52.973 -25.965 -4KT C10 C CR16 0 -9.981 -52.385 -27.171 -4KT C12 C CSP 0 -5.320 -54.679 -28.961 -4KT O1 O O2 0 -10.579 -53.762 -30.634 -4KT C13 C CH3 0 -11.313 -54.834 -31.219 -4KT C15 C CR6 0 -13.747 -55.870 -27.209 -4KT O2 O O2 0 -15.102 -59.286 -27.205 -4KT N2 N NR6 0 -15.771 -58.491 -29.778 -4KT O3 O O2 0 -17.459 -60.569 -30.715 -4KT C23 C CH2 0 -17.095 -58.189 -30.349 -4KT N3 N NH1 0 -13.058 -54.988 -26.353 -4KT N4 N NSP 0 -4.229 -54.771 -28.605 -4KT H1 H H 0 -13.857 -54.611 -28.805 -4KT H2 H H 0 -14.975 -56.060 -30.216 -4KT H3 H H 0 -15.862 -61.705 -30.461 -4KT H4 H H 0 -16.377 -61.026 -29.122 -4KT H5 H H 0 -18.210 -59.502 -29.226 -4KT H6 H H 0 -18.869 -59.186 -30.634 -4KT H7 H H 0 -14.396 -59.981 -29.748 -4KT H8 H H 0 -14.967 -59.689 -31.200 -4KT H9 H H 0 -13.853 -57.421 -25.891 -4KT H10 H H 0 -6.320 -54.741 -31.388 -4KT H11 H H 0 -7.461 -54.073 -27.564 -4KT H12 H H 0 -8.487 -54.366 -32.107 -4KT H13 H H 0 -10.934 -51.307 -25.755 -4KT H14 H H 0 -16.720 -58.844 -26.160 -4KT H15 H H 0 -15.453 -59.178 -25.265 -4KT H16 H H 0 -16.241 -60.346 -25.992 -4KT H17 H H 0 -11.096 -55.277 -28.073 -4KT H18 H H 0 -9.292 -51.753 -27.325 -4KT H19 H H 0 -11.284 -55.607 -30.631 -4KT H20 H H 0 -10.921 -55.064 -32.077 -4KT H21 H H 0 -12.236 -54.560 -31.348 -4KT H22 H H 0 -17.479 -57.405 -29.900 -4KT H23 H H 0 -17.002 -57.979 -31.301 -4KT H24 H H 0 -13.333 -54.990 -25.516 +4KT C14 C1 C CR16 0 -1.674 -0.602 0.054 +4KT C16 C2 C CR16 0 -3.014 -0.744 0.317 +4KT C17 C3 C CR6 0 -3.675 0.100 1.213 +4KT C22 C4 C CH2 0 -6.961 -1.345 0.612 +4KT C21 C5 C CH2 0 -6.686 -1.095 2.977 +4KT C20 C6 C CH2 0 -6.061 -0.161 0.347 +4KT C19 C7 C CR6 0 -2.955 1.188 1.775 +4KT C18 C8 C CR16 0 -1.598 1.315 1.479 +4KT C3 C9 C CR16 0 7.770 0.283 -1.411 +4KT C2 C10 C CR16 0 5.574 1.129 -0.967 +4KT C4 C11 C CR6 0 4.971 -0.009 -1.515 +4KT C5 C12 C CR16 0 7.219 -0.829 -1.998 +4KT C11 C13 C CR16 0 1.470 -0.328 -2.861 +4KT C9 C14 C CR6 0 1.258 0.270 -0.666 +4KT C8 C15 C CR6 0 3.476 -0.063 -1.608 +4KT C24 C16 C CH3 0 -3.101 3.131 3.298 +4KT C6 C17 C CR6 0 5.832 -0.973 -2.093 +4KT C1 C18 C CR6 0 6.954 1.265 -0.892 +4KT C7 C19 C CR16 0 2.651 0.332 -0.544 +4KT N1 N1 N N20 0 0.671 -0.010 -1.838 +4KT C10 C20 C CR16 0 2.846 -0.333 -2.807 +4KT C12 C21 C CSP 0 7.525 2.438 -0.275 +4KT O1 O1 O O 0 5.182 -2.060 -2.635 +4KT C13 C22 C CH3 0 5.866 -3.178 -3.217 +4KT C15 C23 C CR6 0 -0.939 0.418 0.646 +4KT O2 O2 O O 0 -3.678 2.024 2.591 +4KT N2 N2 N NH0 0 -5.083 -0.029 1.451 +4KT O3 O3 O O2 0 -7.605 -1.246 1.887 +4KT C23 C24 C CH2 0 -5.729 0.062 2.779 +4KT N3 N3 N NH1 0 0.435 0.621 0.367 +4KT N4 N4 N NSP 0 7.977 3.367 0.213 +4KT H1 H1 H H 0 -1.246 -1.221 -0.514 +4KT H2 H2 H H 0 -3.477 -1.469 -0.065 +4KT H3 H3 H H 0 -7.645 -1.390 -0.087 +4KT H4 H4 H H 0 -6.433 -2.171 0.573 +4KT H5 H5 H H 0 -6.172 -1.923 3.087 +4KT H6 H6 H H 0 -7.196 -0.947 3.799 +4KT H7 H7 H H 0 -6.601 0.655 0.283 +4KT H8 H8 H H 0 -5.600 -0.284 -0.508 +4KT H9 H9 H H 0 -1.101 2.020 1.865 +4KT H10 H10 H H 0 8.707 0.370 -1.366 +4KT H11 H11 H H 0 5.017 1.819 -0.601 +4KT H12 H12 H H 0 7.792 -1.489 -2.344 +4KT H13 H13 H H 0 1.058 -0.551 -3.680 +4KT H14 H14 H H 0 -2.401 2.810 3.891 +4KT H15 H15 H H 0 -3.789 3.571 3.822 +4KT H16 H16 H H 0 -2.725 3.763 2.663 +4KT H17 H17 H H 0 3.044 0.543 0.333 +4KT H18 H18 H H 0 3.346 -0.567 -3.573 +4KT H19 H19 H H 0 6.417 -2.874 -3.957 +4KT H20 H20 H H 0 5.213 -3.818 -3.544 +4KT H21 H21 H H 0 6.426 -3.603 -2.547 +4KT H22 H22 H H 0 -5.047 0.036 3.481 +4KT H23 H23 H H 0 -6.215 0.911 2.857 +4KT H24 H24 H H 0 0.851 1.066 1.007 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4KT C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +4KT C16 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|C<3>,1|N<3>,1|O<2>,2|C<4>} +4KT C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(N[6]C[6]2){1|C<3>,2|C<4>,6|H<1>} +4KT C22 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +4KT C21 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +4KT C20 C[6](N[6]C[6a]C[6])(C[6]O[6]HH)(H)2{1|C<4>,2|C<3>,2|H<1>} +4KT C19 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(OC){1|C<3>,1|H<1>,1|N<3>,2|C<4>} +4KT C18 C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +4KT C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +4KT C2 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){1|H<1>,1|O<2>,3|C<3>} +4KT C4 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<2>,3|C<3>,3|H<1>} +4KT C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,2|C<3>} +4KT C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|N<3>,2|C<3>} +4KT C9 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[6a]H){1|H<1>,2|C<3>} +4KT C8 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|N<2>,1|N<3>,1|O<2>,2|C<3>,2|H<1>} +4KT C24 C(OC[6a])(H)3 +4KT C6 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OC){2|H<1>,3|C<3>} +4KT C1 C[6a](C[6a]C[6a]H)2(CN){1|H<1>,2|C<3>} +4KT C7 C[6a](C[6a]C[6a]2)(C[6a]N[6a]N)(H){1|H<1>,3|C<3>} +4KT N1 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,2|H<1>} +4KT C10 C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +4KT C12 C(C[6a]C[6a]2)(N) +4KT O1 O(C[6a]C[6a]2)(CH3) +4KT C13 C(OC[6a])(H)3 +4KT C15 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,1|H<1>,1|O<2>} +4KT O2 O(C[6a]C[6a]2)(CH3) +4KT N2 N[6](C[6a]C[6a]2)(C[6]C[6]HH)2{2|C<3>,2|O<2>,5|H<1>} +4KT O3 O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +4KT C23 C[6](N[6]C[6a]C[6])(C[6]O[6]HH)(H)2{1|C<4>,2|C<3>,2|H<1>} +4KT N3 N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(H) +4KT N4 N(CC[6a]) +4KT H1 H(C[6a]C[6a]2) +4KT H2 H(C[6a]C[6a]2) +4KT H3 H(C[6]C[6]O[6]H) +4KT H4 H(C[6]C[6]O[6]H) +4KT H5 H(C[6]C[6]O[6]H) +4KT H6 H(C[6]C[6]O[6]H) +4KT H7 H(C[6]C[6]N[6]H) +4KT H8 H(C[6]C[6]N[6]H) +4KT H9 H(C[6a]C[6a]2) +4KT H10 H(C[6a]C[6a]2) +4KT H11 H(C[6a]C[6a]2) +4KT H12 H(C[6a]C[6a]2) +4KT H13 H(C[6a]C[6a]N[6a]) +4KT H14 H(CHHO) +4KT H15 H(CHHO) +4KT H16 H(CHHO) +4KT H17 H(C[6a]C[6a]2) +4KT H18 H(C[6a]C[6a]2) +4KT H19 H(CHHO) +4KT H20 H(CHHO) +4KT H21 H(CHHO) +4KT H22 H(C[6]C[6]N[6]H) +4KT H23 H(C[6]C[6]N[6]H) +4KT H24 H(NC[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -4KT O1 C13 SINGLE n 1.424 0.0117 1.424 0.0117 -4KT C21 O3 SINGLE n 1.423 0.0105 1.423 0.0105 -4KT C22 O3 SINGLE n 1.423 0.0105 1.423 0.0105 -4KT C3 C5 DOUBLE y 1.379 0.0100 1.379 0.0100 -4KT C5 C6 SINGLE y 1.387 0.0100 1.387 0.0100 -4KT C3 C1 SINGLE y 1.387 0.0100 1.387 0.0100 -4KT C21 C23 SINGLE n 1.511 0.0100 1.511 0.0100 -4KT C22 C20 SINGLE n 1.511 0.0100 1.511 0.0100 -4KT C6 O1 SINGLE n 1.367 0.0100 1.367 0.0100 -4KT C4 C6 DOUBLE y 1.402 0.0128 1.402 0.0128 -4KT N2 C23 SINGLE n 1.471 0.0100 1.471 0.0100 -4KT C1 C12 SINGLE n 1.443 0.0100 1.443 0.0100 -4KT C2 C1 DOUBLE y 1.393 0.0100 1.393 0.0100 -4KT C20 N2 SINGLE n 1.471 0.0100 1.471 0.0100 -4KT C17 N2 SINGLE n 1.384 0.0200 1.384 0.0200 -4KT C12 N4 TRIPLE n 1.149 0.0200 1.149 0.0200 -4KT C16 C17 SINGLE y 1.393 0.0100 1.393 0.0100 -4KT C14 C16 DOUBLE y 1.375 0.0116 1.375 0.0116 -4KT C2 C4 SINGLE y 1.391 0.0108 1.391 0.0108 -4KT C4 C8 SINGLE n 1.487 0.0100 1.487 0.0100 -4KT C17 C19 DOUBLE y 1.410 0.0100 1.410 0.0100 -4KT C14 C15 SINGLE y 1.389 0.0100 1.389 0.0100 -4KT C8 C7 DOUBLE y 1.392 0.0100 1.392 0.0100 -4KT C8 C10 SINGLE y 1.379 0.0100 1.379 0.0100 -4KT C9 C7 SINGLE y 1.389 0.0125 1.389 0.0125 -4KT C19 O2 SINGLE n 1.365 0.0100 1.365 0.0100 -4KT C19 C18 SINGLE y 1.383 0.0100 1.383 0.0100 -4KT C18 C15 DOUBLE y 1.390 0.0100 1.390 0.0100 -4KT C15 N3 SINGLE n 1.407 0.0100 1.407 0.0100 -4KT C24 O2 SINGLE n 1.424 0.0117 1.424 0.0117 -4KT C11 C10 DOUBLE y 1.381 0.0100 1.381 0.0100 -4KT C9 N3 SINGLE n 1.377 0.0140 1.377 0.0140 -4KT C9 N1 DOUBLE y 1.338 0.0100 1.338 0.0100 -4KT C11 N1 SINGLE y 1.337 0.0100 1.337 0.0100 -4KT C14 H1 SINGLE n 1.082 0.0130 0.944 0.0200 -4KT C16 H2 SINGLE n 1.082 0.0130 0.941 0.0150 -4KT C22 H3 SINGLE n 1.089 0.0100 0.980 0.0155 -4KT C22 H4 SINGLE n 1.089 0.0100 0.980 0.0155 -4KT C21 H5 SINGLE n 1.089 0.0100 0.980 0.0155 -4KT C21 H6 SINGLE n 1.089 0.0100 0.980 0.0155 -4KT C20 H7 SINGLE n 1.089 0.0100 0.980 0.0155 -4KT C20 H8 SINGLE n 1.089 0.0100 0.980 0.0155 -4KT C18 H9 SINGLE n 1.082 0.0130 0.946 0.0200 -4KT C3 H10 SINGLE n 1.082 0.0130 0.942 0.0184 -4KT C2 H11 SINGLE n 1.082 0.0130 0.942 0.0131 -4KT C5 H12 SINGLE n 1.082 0.0130 0.942 0.0170 -4KT C11 H13 SINGLE n 1.082 0.0130 0.946 0.0126 -4KT C24 H14 SINGLE n 1.089 0.0100 0.971 0.0157 -4KT C24 H15 SINGLE n 1.089 0.0100 0.971 0.0157 -4KT C24 H16 SINGLE n 1.089 0.0100 0.971 0.0157 -4KT C7 H17 SINGLE n 1.082 0.0130 0.942 0.0177 -4KT C10 H18 SINGLE n 1.082 0.0130 0.948 0.0200 -4KT C13 H19 SINGLE n 1.089 0.0100 0.971 0.0157 -4KT C13 H20 SINGLE n 1.089 0.0100 0.971 0.0157 -4KT C13 H21 SINGLE n 1.089 0.0100 0.971 0.0157 -4KT C23 H22 SINGLE n 1.089 0.0100 0.980 0.0155 -4KT C23 H23 SINGLE n 1.089 0.0100 0.980 0.0155 -4KT N3 H24 SINGLE n 1.016 0.0100 0.880 0.0200 +4KT O1 C13 SINGLE n 1.424 0.0142 1.424 0.0142 +4KT C21 O3 SINGLE n 1.423 0.0108 1.423 0.0108 +4KT C22 O3 SINGLE n 1.423 0.0108 1.423 0.0108 +4KT C3 C5 DOUBLE y 1.374 0.0100 1.374 0.0100 +4KT C5 C6 SINGLE y 1.389 0.0100 1.389 0.0100 +4KT C3 C1 SINGLE y 1.383 0.0100 1.383 0.0100 +4KT C21 C23 SINGLE n 1.508 0.0111 1.508 0.0111 +4KT C22 C20 SINGLE n 1.508 0.0111 1.508 0.0111 +4KT C6 O1 SINGLE n 1.367 0.0100 1.367 0.0100 +4KT C4 C6 DOUBLE y 1.401 0.0121 1.401 0.0121 +4KT N2 C23 SINGLE n 1.466 0.0116 1.466 0.0116 +4KT C1 C12 SINGLE n 1.443 0.0100 1.443 0.0100 +4KT C2 C1 DOUBLE y 1.391 0.0100 1.391 0.0100 +4KT C20 N2 SINGLE n 1.466 0.0116 1.466 0.0116 +4KT C17 N2 SINGLE n 1.419 0.0100 1.419 0.0100 +4KT C12 N4 TRIPLE n 1.143 0.0104 1.143 0.0104 +4KT C16 C17 SINGLE y 1.393 0.0100 1.393 0.0100 +4KT C14 C16 DOUBLE y 1.376 0.0100 1.376 0.0100 +4KT C2 C4 SINGLE y 1.394 0.0100 1.394 0.0100 +4KT C4 C8 SINGLE n 1.487 0.0100 1.487 0.0100 +4KT C17 C19 DOUBLE y 1.406 0.0115 1.406 0.0115 +4KT C14 C15 SINGLE y 1.390 0.0108 1.390 0.0108 +4KT C8 C7 DOUBLE y 1.392 0.0142 1.392 0.0142 +4KT C8 C10 SINGLE y 1.379 0.0100 1.379 0.0100 +4KT C9 C7 SINGLE y 1.391 0.0135 1.391 0.0135 +4KT C19 O2 SINGLE n 1.364 0.0100 1.364 0.0100 +4KT C19 C18 SINGLE y 1.385 0.0100 1.385 0.0100 +4KT C18 C15 DOUBLE y 1.389 0.0100 1.389 0.0100 +4KT C15 N3 SINGLE n 1.408 0.0100 1.408 0.0100 +4KT C24 O2 SINGLE n 1.424 0.0142 1.424 0.0142 +4KT C11 C10 DOUBLE y 1.381 0.0106 1.381 0.0106 +4KT C9 N3 SINGLE n 1.358 0.0100 1.358 0.0100 +4KT C9 N1 DOUBLE y 1.339 0.0100 1.339 0.0100 +4KT C11 N1 SINGLE y 1.339 0.0100 1.339 0.0100 +4KT C14 H1 SINGLE n 1.085 0.0150 0.945 0.0200 +4KT C16 H2 SINGLE n 1.085 0.0150 0.941 0.0153 +4KT C22 H3 SINGLE n 1.092 0.0100 0.979 0.0170 +4KT C22 H4 SINGLE n 1.092 0.0100 0.979 0.0170 +4KT C21 H5 SINGLE n 1.092 0.0100 0.979 0.0170 +4KT C21 H6 SINGLE n 1.092 0.0100 0.979 0.0170 +4KT C20 H7 SINGLE n 1.092 0.0100 0.980 0.0133 +4KT C20 H8 SINGLE n 1.092 0.0100 0.980 0.0133 +4KT C18 H9 SINGLE n 1.085 0.0150 0.947 0.0200 +4KT C3 H10 SINGLE n 1.085 0.0150 0.942 0.0182 +4KT C2 H11 SINGLE n 1.085 0.0150 0.961 0.0200 +4KT C5 H12 SINGLE n 1.085 0.0150 0.942 0.0176 +4KT C11 H13 SINGLE n 1.085 0.0150 0.943 0.0145 +4KT C24 H14 SINGLE n 1.092 0.0100 0.971 0.0159 +4KT C24 H15 SINGLE n 1.092 0.0100 0.971 0.0159 +4KT C24 H16 SINGLE n 1.092 0.0100 0.971 0.0159 +4KT C7 H17 SINGLE n 1.085 0.0150 0.984 0.0200 +4KT C10 H18 SINGLE n 1.085 0.0150 0.946 0.0200 +4KT C13 H19 SINGLE n 1.092 0.0100 0.971 0.0159 +4KT C13 H20 SINGLE n 1.092 0.0100 0.971 0.0159 +4KT C13 H21 SINGLE n 1.092 0.0100 0.971 0.0159 +4KT C23 H22 SINGLE n 1.092 0.0100 0.980 0.0133 +4KT C23 H23 SINGLE n 1.092 0.0100 0.980 0.0133 +4KT N3 H24 SINGLE n 1.013 0.0120 0.879 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -151,104 +212,105 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -4KT C16 C14 C15 120.173 1.50 -4KT C16 C14 H1 119.903 1.50 -4KT C15 C14 H1 119.924 1.50 -4KT C17 C16 C14 120.284 1.50 -4KT C17 C16 H2 119.923 1.50 -4KT C14 C16 H2 119.794 1.50 -4KT N2 C17 C16 121.313 1.79 -4KT N2 C17 C19 119.210 1.50 -4KT C16 C17 C19 119.476 1.58 -4KT O3 C22 C20 111.654 1.50 -4KT O3 C22 H3 109.195 1.50 -4KT O3 C22 H4 109.195 1.50 -4KT C20 C22 H3 109.316 1.50 -4KT C20 C22 H4 109.316 1.50 -4KT H3 C22 H4 108.175 1.50 -4KT O3 C21 C23 111.654 1.50 -4KT O3 C21 H5 109.195 1.50 -4KT O3 C21 H6 109.195 1.50 -4KT C23 C21 H5 109.316 1.50 -4KT C23 C21 H6 109.316 1.50 -4KT H5 C21 H6 108.175 1.50 -4KT C22 C20 N2 109.868 1.50 -4KT C22 C20 H7 109.720 1.50 -4KT C22 C20 H8 109.720 1.50 -4KT N2 C20 H7 109.710 1.50 -4KT N2 C20 H8 109.710 1.50 -4KT H7 C20 H8 108.247 1.50 -4KT C17 C19 O2 117.180 1.50 -4KT C17 C19 C18 120.353 1.50 -4KT O2 C19 C18 122.467 3.00 -4KT C19 C18 C15 120.185 1.50 -4KT C19 C18 H9 119.786 1.50 -4KT C15 C18 H9 120.029 1.50 -4KT C5 C3 C1 120.411 1.50 -4KT C5 C3 H10 119.403 1.50 -4KT C1 C3 H10 120.186 1.50 -4KT C1 C2 C4 120.353 1.50 -4KT C1 C2 H11 120.297 1.50 -4KT C4 C2 H11 119.350 1.50 -4KT C6 C4 C2 118.528 1.50 -4KT C6 C4 C8 121.908 1.50 -4KT C2 C4 C8 119.565 1.75 -4KT C3 C5 C6 120.243 1.50 -4KT C3 C5 H12 119.875 1.50 -4KT C6 C5 H12 119.882 1.50 -4KT C10 C11 N1 122.880 1.50 -4KT C10 C11 H13 118.896 1.50 -4KT N1 C11 H13 118.225 1.50 -4KT C7 C9 N3 121.108 2.89 -4KT C7 C9 N1 122.090 1.50 -4KT N3 C9 N1 116.802 2.38 -4KT C4 C8 C7 120.438 1.52 -4KT C4 C8 C10 121.076 1.64 -4KT C7 C8 C10 118.486 1.50 -4KT O2 C24 H14 109.428 1.50 -4KT O2 C24 H15 109.428 1.50 -4KT O2 C24 H16 109.428 1.50 -4KT H14 C24 H15 109.509 1.50 -4KT H14 C24 H16 109.509 1.50 -4KT H15 C24 H16 109.509 1.50 -4KT C5 C6 O1 123.484 1.50 -4KT C5 C6 C4 120.910 1.50 -4KT O1 C6 C4 115.606 1.50 -4KT C3 C1 C12 120.298 1.50 -4KT C3 C1 C2 119.555 1.50 -4KT C12 C1 C2 120.147 1.50 -4KT C8 C7 C9 120.000 1.50 -4KT C8 C7 H17 119.306 1.50 -4KT C9 C7 H17 120.694 1.50 -4KT C9 N1 C11 116.732 1.50 -4KT C8 C10 C11 119.812 1.50 -4KT C8 C10 H18 120.291 1.50 -4KT C11 C10 H18 119.897 1.50 -4KT C1 C12 N4 177.968 1.50 -4KT C13 O1 C6 117.665 1.50 -4KT O1 C13 H19 109.428 1.50 -4KT O1 C13 H20 109.428 1.50 -4KT O1 C13 H21 109.428 1.50 -4KT H19 C13 H20 109.509 1.50 -4KT H19 C13 H21 109.509 1.50 -4KT H20 C13 H21 109.509 1.50 -4KT C14 C15 C18 119.529 1.50 -4KT C14 C15 N3 119.877 3.00 -4KT C18 C15 N3 120.594 2.70 -4KT C19 O2 C24 117.569 1.50 -4KT C23 N2 C20 113.053 1.54 -4KT C23 N2 C17 123.474 1.63 -4KT C20 N2 C17 123.474 1.63 -4KT C21 O3 C22 109.829 1.50 -4KT C21 C23 N2 109.868 1.50 -4KT C21 C23 H22 109.720 1.50 -4KT C21 C23 H23 109.720 1.50 -4KT N2 C23 H22 109.710 1.50 -4KT N2 C23 H23 109.710 1.50 -4KT H22 C23 H23 108.247 1.50 -4KT C15 N3 C9 128.211 2.93 -4KT C15 N3 H24 115.776 2.63 -4KT C9 N3 H24 116.013 2.55 +4KT C16 C14 C15 120.035 1.50 +4KT C16 C14 H1 120.003 1.50 +4KT C15 C14 H1 119.962 1.50 +4KT C17 C16 C14 120.161 1.50 +4KT C17 C16 H2 119.946 1.50 +4KT C14 C16 H2 119.893 1.50 +4KT N2 C17 C16 122.027 1.50 +4KT N2 C17 C19 117.851 1.50 +4KT C16 C17 C19 120.121 2.14 +4KT O3 C22 C20 111.667 1.50 +4KT O3 C22 H3 109.192 1.50 +4KT O3 C22 H4 109.192 1.50 +4KT C20 C22 H3 109.304 1.50 +4KT C20 C22 H4 109.304 1.50 +4KT H3 C22 H4 108.237 1.54 +4KT O3 C21 C23 111.667 1.50 +4KT O3 C21 H5 109.192 1.50 +4KT O3 C21 H6 109.192 1.50 +4KT C23 C21 H5 109.304 1.50 +4KT C23 C21 H6 109.304 1.50 +4KT H5 C21 H6 108.237 1.54 +4KT C22 C20 N2 109.605 1.50 +4KT C22 C20 H7 109.739 1.50 +4KT C22 C20 H8 109.739 1.50 +4KT N2 C20 H7 109.746 1.50 +4KT N2 C20 H8 109.746 1.50 +4KT H7 C20 H8 108.263 1.50 +4KT C17 C19 O2 117.289 1.50 +4KT C17 C19 C18 120.112 1.50 +4KT O2 C19 C18 122.599 3.00 +4KT C19 C18 C15 120.162 2.14 +4KT C19 C18 H9 119.791 1.50 +4KT C15 C18 H9 120.047 1.50 +4KT C5 C3 C1 120.245 1.50 +4KT C5 C3 H10 119.503 1.50 +4KT C1 C3 H10 120.252 1.50 +4KT C1 C2 C4 121.497 1.50 +4KT C1 C2 H11 119.688 1.50 +4KT C4 C2 H11 118.815 1.50 +4KT C6 C4 C2 117.034 1.50 +4KT C6 C4 C8 122.861 1.50 +4KT C2 C4 C8 120.104 2.46 +4KT C3 C5 C6 120.025 1.50 +4KT C3 C5 H12 119.957 1.50 +4KT C6 C5 H12 120.018 1.50 +4KT C10 C11 N1 124.850 1.50 +4KT C10 C11 H13 117.867 1.65 +4KT N1 C11 H13 117.283 1.50 +4KT C7 C9 N3 121.551 3.00 +4KT C7 C9 N1 121.659 1.50 +4KT N3 C9 N1 116.790 3.00 +4KT C4 C8 C7 120.533 2.79 +4KT C4 C8 C10 121.291 2.74 +4KT C7 C8 C10 118.176 1.50 +4KT O2 C24 H14 109.437 1.50 +4KT O2 C24 H15 109.437 1.50 +4KT O2 C24 H16 109.437 1.50 +4KT H14 C24 H15 109.501 1.55 +4KT H14 C24 H16 109.501 1.55 +4KT H15 C24 H16 109.501 1.55 +4KT C5 C6 O1 123.484 1.50 +4KT C5 C6 C4 120.826 1.50 +4KT O1 C6 C4 115.690 1.50 +4KT C3 C1 C12 120.135 1.50 +4KT C3 C1 C2 120.372 1.50 +4KT C12 C1 C2 119.493 1.50 +4KT C8 C7 C9 119.522 1.50 +4KT C8 C7 H17 120.624 1.50 +4KT C9 C7 H17 119.855 1.50 +4KT C9 N1 C11 116.357 1.50 +4KT C8 C10 C11 119.436 1.50 +4KT C8 C10 H18 120.416 1.50 +4KT C11 C10 H18 120.147 1.50 +4KT C1 C12 N4 180.000 3.00 +4KT C13 O1 C6 117.758 1.50 +4KT O1 C13 H19 109.437 1.50 +4KT O1 C13 H20 109.437 1.50 +4KT O1 C13 H21 109.437 1.50 +4KT H19 C13 H20 109.501 1.55 +4KT H19 C13 H21 109.501 1.55 +4KT H20 C13 H21 109.501 1.55 +4KT C14 C15 C18 119.408 1.50 +4KT C14 C15 N3 120.015 3.00 +4KT C18 C15 N3 120.576 3.00 +4KT C19 O2 C24 117.833 1.50 +4KT C23 N2 C20 115.217 2.18 +4KT C23 N2 C17 122.392 3.00 +4KT C20 N2 C17 122.392 3.00 +4KT C21 O3 C22 109.840 1.50 +4KT C21 C23 N2 109.605 1.50 +4KT C21 C23 H22 109.739 1.50 +4KT C21 C23 H23 109.739 1.50 +4KT N2 C23 H22 109.746 1.50 +4KT N2 C23 H23 109.746 1.50 +4KT H22 C23 H23 108.263 1.50 +4KT C15 N3 C9 128.229 3.00 +4KT C15 N3 H24 115.725 3.00 +4KT C9 N3 H24 116.046 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -259,105 +321,137 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -4KT const_19 C15 C14 C16 C17 0.000 10.0 2 -4KT const_64 C16 C14 C15 N3 180.000 10.0 2 -4KT sp2_sp2_7 C6 C4 C8 C7 180.000 5.0 2 -4KT const_48 C2 C4 C6 O1 180.000 10.0 2 -4KT const_44 C3 C5 C6 O1 180.000 10.0 2 -4KT const_67 C10 C11 N1 C9 0.000 10.0 2 -4KT const_sp2_sp2_1 C8 C10 C11 N1 0.000 5.0 2 -4KT const_14 C8 C7 C9 N3 180.000 10.0 2 -4KT const_18 N3 C9 N1 C11 180.000 10.0 2 -4KT sp2_sp2_17 C7 C9 N3 C15 180.000 5.0 2 -4KT const_10 C9 C7 C8 C4 180.000 10.0 2 -4KT const_sp2_sp2_6 C11 C10 C8 C4 180.000 5.0 2 -4KT sp3_sp3_30 H14 C24 O2 C19 -60.000 10.0 3 -4KT sp2_sp2_1 C5 C6 O1 C13 180.000 5.0 2 -4KT other_tor_1 N4 C12 C1 C3 90.000 10.0 1 -4KT const_24 C14 C16 C17 N2 180.000 10.0 2 -4KT sp3_sp3_17 H19 C13 O1 C6 -60.000 10.0 3 -4KT sp2_sp2_13 C14 C15 N3 C9 180.000 5.0 2 -4KT sp2_sp3_1 C20 N2 C23 C21 0.000 10.0 6 -4KT sp2_sp2_3 C16 C17 N2 C23 180.000 5.0 2 -4KT const_30 N2 C17 C19 O2 0.000 10.0 2 -4KT sp3_sp3_1 C20 C22 O3 C21 60.000 10.0 3 -4KT sp3_sp3_20 N2 C20 C22 O3 180.000 10.0 3 -4KT sp3_sp3_4 C23 C21 O3 C22 -60.000 10.0 3 -4KT sp3_sp3_7 O3 C21 C23 N2 60.000 10.0 3 -4KT sp2_sp3_7 C23 N2 C20 C22 0.000 10.0 6 -4KT sp2_sp2_11 C17 C19 O2 C24 180.000 5.0 2 -4KT const_32 C15 C18 C19 O2 180.000 10.0 2 -4KT const_37 N3 C15 C18 C19 180.000 10.0 2 -4KT const_39 C1 C3 C5 C6 0.000 10.0 2 -4KT const_61 C12 C1 C3 C5 180.000 10.0 2 -4KT const_51 C1 C2 C4 C6 0.000 10.0 2 -4KT const_57 C12 C1 C2 C4 180.000 10.0 2 +4KT const_0 C15 C14 C16 C17 0.000 0.0 1 +4KT const_1 C16 C14 C15 N3 180.000 0.0 1 +4KT sp2_sp2_1 C6 C4 C8 C7 180.000 5.0 2 +4KT const_2 C2 C4 C6 O1 180.000 0.0 1 +4KT const_3 C3 C5 C6 O1 180.000 0.0 1 +4KT const_4 C10 C11 N1 C9 0.000 0.0 1 +4KT const_5 C8 C10 C11 N1 0.000 0.0 1 +4KT const_6 C8 C7 C9 N3 180.000 0.0 1 +4KT const_7 N3 C9 N1 C11 180.000 0.0 1 +4KT sp2_sp2_2 C7 C9 N3 C15 180.000 5.0 2 +4KT const_8 C9 C7 C8 C4 180.000 0.0 1 +4KT const_9 C11 C10 C8 C4 180.000 0.0 1 +4KT sp2_sp3_1 H14 C24 O2 C19 -60.000 20.0 3 +4KT sp2_sp2_3 C5 C6 O1 C13 180.000 5.0 2 +4KT const_10 C14 C16 C17 N2 180.000 0.0 1 +4KT sp2_sp3_2 H19 C13 O1 C6 -60.000 20.0 3 +4KT sp2_sp2_4 C14 C15 N3 C9 180.000 5.0 2 +4KT sp2_sp3_3 C20 N2 C23 C21 0.000 20.0 6 +4KT sp2_sp2_5 C16 C17 N2 C23 180.000 5.0 2 +4KT const_11 N2 C17 C19 O2 0.000 0.0 1 +4KT sp3_sp3_1 C20 C22 O3 C21 60.000 10.0 3 +4KT sp3_sp3_2 N2 C20 C22 O3 180.000 10.0 3 +4KT sp3_sp3_3 C23 C21 O3 C22 -60.000 10.0 3 +4KT sp3_sp3_4 O3 C21 C23 N2 60.000 10.0 3 +4KT sp2_sp3_4 C23 N2 C20 C22 0.000 20.0 6 +4KT sp2_sp2_6 C17 C19 O2 C24 180.000 5.0 2 +4KT const_12 C15 C18 C19 O2 180.000 0.0 1 +4KT const_13 N3 C15 C18 C19 180.000 0.0 1 +4KT const_14 C1 C3 C5 C6 0.000 0.0 1 +4KT const_15 C12 C1 C3 C5 180.000 0.0 1 +4KT const_16 C1 C2 C4 C6 0.000 0.0 1 +4KT const_17 C12 C1 C2 C4 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -4KT plan-1 C14 0.020 -4KT plan-1 C15 0.020 -4KT plan-1 C16 0.020 -4KT plan-1 C17 0.020 -4KT plan-1 C18 0.020 -4KT plan-1 C19 0.020 -4KT plan-1 H1 0.020 -4KT plan-1 H2 0.020 -4KT plan-1 H9 0.020 -4KT plan-1 N2 0.020 -4KT plan-1 N3 0.020 -4KT plan-1 O2 0.020 -4KT plan-2 C1 0.020 -4KT plan-2 C12 0.020 -4KT plan-2 C2 0.020 -4KT plan-2 C3 0.020 -4KT plan-2 C4 0.020 -4KT plan-2 C5 0.020 -4KT plan-2 C6 0.020 -4KT plan-2 C8 0.020 -4KT plan-2 H10 0.020 -4KT plan-2 H11 0.020 -4KT plan-2 H12 0.020 -4KT plan-2 O1 0.020 -4KT plan-3 C10 0.020 -4KT plan-3 C11 0.020 -4KT plan-3 C4 0.020 -4KT plan-3 C7 0.020 -4KT plan-3 C8 0.020 -4KT plan-3 C9 0.020 -4KT plan-3 H13 0.020 -4KT plan-3 H17 0.020 -4KT plan-3 H18 0.020 -4KT plan-3 N1 0.020 -4KT plan-3 N3 0.020 -4KT plan-4 C17 0.020 -4KT plan-4 C20 0.020 -4KT plan-4 C23 0.020 -4KT plan-4 N2 0.020 -4KT plan-5 C15 0.020 -4KT plan-5 C9 0.020 -4KT plan-5 H24 0.020 -4KT plan-5 N3 0.020 +4KT plan-1 C14 0.020 +4KT plan-1 C15 0.020 +4KT plan-1 C16 0.020 +4KT plan-1 C17 0.020 +4KT plan-1 C18 0.020 +4KT plan-1 C19 0.020 +4KT plan-1 H1 0.020 +4KT plan-1 H2 0.020 +4KT plan-1 H9 0.020 +4KT plan-1 N2 0.020 +4KT plan-1 N3 0.020 +4KT plan-1 O2 0.020 +4KT plan-2 C1 0.020 +4KT plan-2 C12 0.020 +4KT plan-2 C2 0.020 +4KT plan-2 C3 0.020 +4KT plan-2 C4 0.020 +4KT plan-2 C5 0.020 +4KT plan-2 C6 0.020 +4KT plan-2 C8 0.020 +4KT plan-2 H10 0.020 +4KT plan-2 H11 0.020 +4KT plan-2 H12 0.020 +4KT plan-2 O1 0.020 +4KT plan-3 C10 0.020 +4KT plan-3 C11 0.020 +4KT plan-3 C4 0.020 +4KT plan-3 C7 0.020 +4KT plan-3 C8 0.020 +4KT plan-3 C9 0.020 +4KT plan-3 H13 0.020 +4KT plan-3 H17 0.020 +4KT plan-3 H18 0.020 +4KT plan-3 N1 0.020 +4KT plan-3 N3 0.020 +4KT plan-4 C17 0.020 +4KT plan-4 C20 0.020 +4KT plan-4 C23 0.020 +4KT plan-4 N2 0.020 +4KT plan-5 C15 0.020 +4KT plan-5 C9 0.020 +4KT plan-5 H24 0.020 +4KT plan-5 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +4KT ring-1 C14 YES +4KT ring-1 C16 YES +4KT ring-1 C17 YES +4KT ring-1 C19 YES +4KT ring-1 C18 YES +4KT ring-1 C15 YES +4KT ring-2 C3 YES +4KT ring-2 C2 YES +4KT ring-2 C4 YES +4KT ring-2 C5 YES +4KT ring-2 C6 YES +4KT ring-2 C1 YES +4KT ring-3 C11 YES +4KT ring-3 C9 YES +4KT ring-3 C8 YES +4KT ring-3 C7 YES +4KT ring-3 N1 YES +4KT ring-3 C10 YES +4KT ring-4 C22 NO +4KT ring-4 C21 NO +4KT ring-4 C20 NO +4KT ring-4 N2 NO +4KT ring-4 O3 NO +4KT ring-4 C23 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -4KT InChI InChI 1.03 InChI=1S/C24H24N4O3/c1-29-22-6-3-17(16-25)13-20(22)18-7-8-26-24(14-18)27-19-4-5-21(23(15-19)30-2)28-9-11-31-12-10-28/h3-8,13-15H,9-12H2,1-2H3,(H,26,27) -4KT InChIKey InChI 1.03 JKDVQSBZXOTCNO-UHFFFAOYSA-N -4KT SMILES_CANONICAL CACTVS 3.385 COc1ccc(cc1c2ccnc(Nc3ccc(N4CCOCC4)c(OC)c3)c2)C#N -4KT SMILES CACTVS 3.385 COc1ccc(cc1c2ccnc(Nc3ccc(N4CCOCC4)c(OC)c3)c2)C#N -4KT SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 COc1ccc(cc1c2ccnc(c2)Nc3ccc(c(c3)OC)N4CCOCC4)C#N -4KT SMILES "OpenEye OEToolkits" 1.9.2 COc1ccc(cc1c2ccnc(c2)Nc3ccc(c(c3)OC)N4CCOCC4)C#N +4KT InChI InChI 1.03 "InChI=1S/C24H24N4O3/c1-29-22-6-3-17(16-25)13-20(22)18-7-8-26-24(14-18)27-19-4-5-21(23(15-19)30-2)28-9-11-31-12-10-28/h3-8,13-15H,9-12H2,1-2H3,(H,26,27)" +4KT InChIKey InChI 1.03 JKDVQSBZXOTCNO-UHFFFAOYSA-N +4KT SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1c2ccnc(Nc3ccc(N4CCOCC4)c(OC)c3)c2)C#N" +4KT SMILES CACTVS 3.385 "COc1ccc(cc1c2ccnc(Nc3ccc(N4CCOCC4)c(OC)c3)c2)C#N" +4KT SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1c2ccnc(c2)Nc3ccc(c(c3)OC)N4CCOCC4)C#N" +4KT SMILES "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1c2ccnc(c2)Nc3ccc(c(c3)OC)N4CCOCC4)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -4KT acedrg 243 "dictionary generator" -4KT acedrg_database 11 "data source" -4KT rdkit 2017.03.2 "Chemoinformatics tool" -4KT refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4KT acedrg 326 "dictionary generator" +4KT acedrg_database 12 "data source" +4KT rdkit 2023.03.3 "Chemoinformatics tool" +4KT servalcat 0.4.120 'optimization tool' diff --git a/4/4LC.cif b/4/4LC.cif index 3655550a9..e8b04b2ec 100644 --- a/4/4LC.cif +++ b/4/4LC.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,158 +7,227 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -4LC 4LC 3-(6-{[(2S,3S)-3-(hydroxymethyl)-2-phenylmorpholin-4-yl]carbonyl}-1-methyl-1H-benzimidazol-2-yl)-1H-indole-6-carbonitrile NON-POLYMER 62 37 . -# +4LC 4LC "3-(6-{[(2S,3S)-3-(hydroxymethyl)-2-phenylmorpholin-4-yl]carbonyl}-1-methyl-1H-benzimidazol-2-yl)-1H-indole-6-carbonitrile" NON-POLYMER 62 37 . + data_comp_4LC -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -4LC C13 C CR6 0 -11.070 -9.963 29.620 -4LC C17 C C 0 -10.893 -8.554 29.117 -4LC C20 C CH2 0 -13.147 -7.704 29.820 -4LC C01 C CH3 0 -10.384 -13.758 27.262 -4LC N05 N NT 0 -10.790 -13.558 28.657 -4LC C06 C CR5 0 -11.079 -14.503 29.609 -4LC N07 N NRD5 0 -11.420 -13.933 30.815 -4LC C08 C CR56 0 -11.345 -12.567 30.579 -4LC C09 C CR16 0 -11.590 -11.495 31.441 -4LC C11 C CR16 0 -11.436 -10.216 30.958 -4LC C14 C CR16 0 -10.812 -11.027 28.763 -4LC C16 C CR56 0 -10.959 -12.320 29.256 -4LC O18 O O 0 -9.907 -8.318 28.421 -4LC N19 N NR6 0 -11.708 -7.568 29.555 -4LC C23 C CH2 0 -13.472 -7.104 31.168 -4LC O26 O O2 0 -13.020 -5.744 31.279 -4LC C27 C CH1 0 -11.623 -5.556 31.036 -4LC C29 C CH1 0 -11.205 -6.172 29.687 -4LC C31 C CH2 0 -11.669 -5.304 28.527 -4LC O34 O OH1 0 -11.340 -5.912 27.279 -4LC C36 C CR6 0 -10.868 -5.997 32.277 -4LC C37 C CR16 0 -11.087 -5.318 33.470 -4LC C39 C CR16 0 -10.422 -5.684 34.634 -4LC C41 C CR16 0 -9.529 -6.735 34.621 -4LC C43 C CR16 0 -9.301 -7.420 33.449 -4LC C45 C CR16 0 -9.965 -7.058 32.283 -4LC C47 C CR5 0 -11.018 -15.942 29.418 -4LC C48 C CR15 0 -10.367 -16.784 30.296 -4LC N50 N NR5 0 -10.471 -18.065 29.868 -4LC C52 C CR56 0 -11.193 -18.098 28.700 -4LC C53 C CR16 0 -11.564 -19.167 27.886 -4LC C55 C CR6 0 -12.311 -18.904 26.737 -4LC C56 C CR16 0 -12.676 -17.586 26.417 -4LC C58 C CR16 0 -12.308 -16.525 27.226 -4LC C60 C CR56 0 -11.555 -16.775 28.385 -4LC C61 C CSP 0 -12.710 -19.991 25.877 -4LC N62 N NSP 0 -13.020 -20.827 25.153 -4LC H1 H H 0 -13.653 -7.237 29.125 -4LC H2 H H 0 -13.414 -8.643 29.805 -4LC H3 H H 0 -9.790 -13.043 26.994 -4LC H4 H H 0 -11.167 -13.754 26.694 -4LC H5 H H 0 -9.926 -14.605 27.173 -4LC H6 H H 0 -11.849 -11.647 32.331 -4LC H7 H H 0 -11.607 -9.493 31.535 -4LC H8 H H 0 -10.551 -10.872 27.873 -4LC H9 H H 0 -13.060 -7.645 31.871 -4LC H10 H H 0 -14.442 -7.127 31.301 -4LC H11 H H 0 -11.472 -4.582 30.957 -4LC H12 H H 0 -10.221 -6.190 29.658 -4LC H13 H H 0 -11.238 -4.426 28.588 -4LC H14 H H 0 -12.638 -5.171 28.585 -4LC H15 H H 0 -11.521 -5.358 26.664 -4LC H16 H H 0 -11.694 -4.599 33.488 -4LC H17 H H 0 -10.583 -5.211 35.435 -4LC H18 H H 0 -9.078 -6.984 35.412 -4LC H19 H H 0 -8.691 -8.140 33.435 -4LC H20 H H 0 -9.793 -7.534 31.498 -4LC H21 H H 0 -9.916 -16.510 31.076 -4LC H22 H H 0 -10.131 -18.762 30.274 -4LC H23 H H 0 -11.314 -20.057 28.108 -4LC H24 H H 0 -13.185 -17.413 25.633 -4LC H25 H H 0 -12.555 -15.644 27.008 +4LC C13 C1 C CR6 0 -0.188 -1.164 -1.487 +4LC C17 C2 C C 0 -1.139 -1.402 -2.645 +4LC C20 C3 C CH2 0 -3.280 -2.404 -2.973 +4LC C01 C4 C CH3 0 4.284 -0.571 -1.959 +4LC N05 N1 N NH0 0 3.458 -0.659 -0.760 +4LC C06 C5 C CR5 0 3.832 -0.521 0.570 +4LC N07 N2 N N20 0 2.792 -0.670 1.374 +4LC C08 C6 C CR56 0 1.687 -0.858 0.557 +4LC C09 C7 C CR16 0 0.348 -1.040 0.893 +4LC C11 C8 C CR16 0 -0.563 -1.215 -0.128 +4LC C14 C9 C CR16 0 1.162 -1.032 -1.804 +4LC C16 C10 C CR56 0 2.082 -0.853 -0.778 +4LC O18 O1 O O 0 -0.654 -1.874 -3.678 +4LC N19 N3 N NH0 0 -2.494 -1.234 -2.528 +4LC C23 C11 C CH2 0 -4.548 -2.566 -2.164 +4LC O26 O2 O O2 0 -5.414 -1.423 -2.255 +4LC C27 C12 C CH1 0 -4.778 -0.129 -2.288 +4LC C29 C13 C CH1 0 -3.258 -0.078 -1.965 +4LC C31 C14 C CH2 0 -2.628 1.265 -2.360 +4LC O34 O3 O OH1 0 -1.640 1.659 -1.412 +4LC C36 C15 C CR6 0 -5.654 0.752 -1.417 +4LC C37 C16 C CR16 0 -6.257 1.887 -1.945 +4LC C39 C17 C CR16 0 -7.070 2.690 -1.159 +4LC C41 C18 C CR16 0 -7.304 2.364 0.155 +4LC C43 C19 C CR16 0 -6.728 1.238 0.690 +4LC C45 C20 C CR16 0 -5.914 0.431 -0.090 +4LC C47 C21 C CR5 0 5.153 -0.338 1.173 +4LC C48 C22 C CR15 0 6.384 -0.606 0.596 +4LC N50 N4 N NH1 0 7.386 -0.343 1.472 +4LC C52 C23 C CR56 0 6.855 0.077 2.664 +4LC C53 C24 C CR16 0 7.489 0.444 3.838 +4LC C55 C25 C CR6 0 6.694 0.825 4.901 +4LC C56 C26 C CR16 0 5.296 0.849 4.793 +4LC C58 C27 C CR16 0 4.677 0.487 3.620 +4LC C60 C28 C CR56 0 5.453 0.083 2.526 +4LC C61 C29 C CSP 0 7.310 1.209 6.141 +4LC N62 N5 N NSP 0 7.801 1.514 7.128 +4LC H1 H1 H H 0 -2.742 -3.221 -2.878 +4LC H2 H2 H H 0 -3.505 -2.305 -3.924 +4LC H3 H3 H H 0 3.735 -0.566 -2.755 +4LC H4 H4 H H 0 4.889 -1.328 -1.994 +4LC H5 H5 H H 0 4.804 0.246 -1.935 +4LC H6 H6 H H 0 0.071 -1.043 1.802 +4LC H7 H7 H H 0 -1.468 -1.333 0.099 +4LC H8 H8 H H 0 1.437 -1.016 -2.706 +4LC H9 H9 H H 0 -4.319 -2.727 -1.223 +4LC H10 H10 H H 0 -5.032 -3.352 -2.491 +4LC H11 H11 H H 0 -4.852 0.202 -3.215 +4LC H12 H12 H H 0 -3.192 -0.143 -0.981 +4LC H13 H13 H H 0 -2.216 1.182 -3.247 +4LC H14 H14 H H 0 -3.316 1.964 -2.414 +4LC H15 H15 H H 0 -1.318 2.402 -1.655 +4LC H16 H16 H H 0 -6.102 2.122 -2.844 +4LC H17 H17 H H 0 -7.464 3.463 -1.530 +4LC H18 H18 H H 0 -7.859 2.911 0.687 +4LC H19 H19 H H 0 -6.887 1.011 1.593 +4LC H20 H20 H H 0 -5.521 -0.338 0.286 +4LC H21 H21 H H 0 6.526 -0.907 -0.277 +4LC H22 H22 H H 0 8.243 -0.436 1.308 +4LC H23 H23 H H 0 8.436 0.423 3.911 +4LC H24 H24 H H 0 4.773 1.115 5.530 +4LC H25 H25 H H 0 3.738 0.507 3.556 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4LC C13 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CN[6]O){1|C<3>,1|H<1>,1|N<3>} +4LC C17 C(C[6a]C[6a]2)(N[6]C[6]2)(O) +4LC C20 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|H<1>,2|C<4>} +4LC C01 C(N[5a]C[5a,6a]C[5a])(H)3 +4LC N05 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CH3){1|H<1>,4|C<3>} +4LC C06 C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a]){1|H<1>,1|N<3>,4|C<3>} +4LC N07 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|C<4>,1|H<1>,4|C<3>} +4LC C08 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>} +4LC C09 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|N<3>,3|C<3>} +4LC C11 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>} +4LC C14 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +4LC C16 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|H<1>,3|C<3>} +4LC O18 O(CC[6a]N[6]) +4LC N19 N[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]O){1|C<3>,1|O<2>,3|H<1>} +4LC C23 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<4>,1|H<1>,2|C<3>} +4LC O26 O[6](C[6]C[6a]C[6]H)(C[6]C[6]HH){1|C<4>,1|N<3>,2|C<3>,3|H<1>} +4LC C27 C[6](C[6a]C[6a]2)(C[6]N[6]CH)(O[6]C[6])(H){1|C<4>,3|C<3>,4|H<1>} +4LC C29 C[6](C[6]C[6a]O[6]H)(N[6]C[6]C)(CHHO)(H){1|C<4>,2|C<3>,2|H<1>} +4LC C31 C(C[6]C[6]N[6]H)(OH)(H)2 +4LC O34 O(CC[6]HH)(H) +4LC C36 C[6a](C[6]C[6]O[6]H)(C[6a]C[6a]H)2{1|C<3>,1|N<3>,2|C<4>,3|H<1>} +4LC C37 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>} +4LC C39 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +4LC C41 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +4LC C43 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +4LC C45 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>} +4LC C47 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(C[5a]N[5a]H){1|C<4>,2|H<1>,4|C<3>} +4LC C48 C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H){1|N<2>,1|N<3>,2|C<3>} +4LC N50 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>} +4LC C52 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<2>,2|C<3>,2|H<1>} +4LC C53 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +4LC C55 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CN){1|C<3>,1|H<1>,1|N<3>} +4LC C56 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +4LC C58 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|C<2>,1|N<3>,3|C<3>} +4LC C60 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]H){1|C<3>,1|N<2>,1|N<3>,4|H<1>} +4LC C61 C(C[6a]C[6a]2)(N) +4LC N62 N(CC[6a]) +4LC H1 H(C[6]C[6]N[6]H) +4LC H2 H(C[6]C[6]N[6]H) +4LC H3 H(CN[5a]HH) +4LC H4 H(CN[5a]HH) +4LC H5 H(CN[5a]HH) +4LC H6 H(C[6a]C[5a,6a]C[6a]) +4LC H7 H(C[6a]C[6a]2) +4LC H8 H(C[6a]C[5a,6a]C[6a]) +4LC H9 H(C[6]C[6]O[6]H) +4LC H10 H(C[6]C[6]O[6]H) +4LC H11 H(C[6]C[6a]C[6]O[6]) +4LC H12 H(C[6]C[6]N[6]C) +4LC H13 H(CC[6]HO) +4LC H14 H(CC[6]HO) +4LC H15 H(OC) +4LC H16 H(C[6a]C[6a]2) +4LC H17 H(C[6a]C[6a]2) +4LC H18 H(C[6a]C[6a]2) +4LC H19 H(C[6a]C[6a]2) +4LC H20 H(C[6a]C[6a]2) +4LC H21 H(C[5a]C[5a]N[5a]) +4LC H22 H(N[5a]C[5a,6a]C[5a]) +4LC H23 H(C[6a]C[5a,6a]C[6a]) +4LC H24 H(C[6a]C[6a]2) +4LC H25 H(C[6a]C[5a,6a]C[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -4LC C61 N62 TRIPLE n 1.149 0.0200 1.149 0.0200 -4LC C55 C61 SINGLE n 1.442 0.0100 1.442 0.0100 -4LC C55 C56 DOUBLE y 1.399 0.0124 1.399 0.0124 -4LC C53 C55 SINGLE y 1.392 0.0107 1.392 0.0107 -4LC C56 C58 SINGLE y 1.378 0.0116 1.378 0.0116 -4LC C52 C53 DOUBLE y 1.391 0.0100 1.391 0.0100 -4LC C58 C60 DOUBLE y 1.400 0.0100 1.400 0.0100 -4LC C01 N05 SINGLE n 1.465 0.0112 1.465 0.0112 -4LC C31 O34 SINGLE n 1.425 0.0187 1.425 0.0187 -4LC C52 C60 SINGLE y 1.407 0.0100 1.407 0.0100 -4LC N50 C52 SINGLE y 1.373 0.0100 1.373 0.0100 -4LC C47 C60 SINGLE y 1.434 0.0200 1.434 0.0200 -4LC C29 C31 SINGLE n 1.518 0.0121 1.518 0.0121 -4LC N05 C06 SINGLE y 1.371 0.0105 1.371 0.0105 -4LC N05 C16 SINGLE y 1.385 0.0100 1.385 0.0100 -4LC C48 N50 SINGLE y 1.352 0.0108 1.352 0.0108 -4LC C06 C47 SINGLE n 1.449 0.0166 1.449 0.0166 -4LC C47 C48 DOUBLE y 1.377 0.0126 1.377 0.0126 -4LC C14 C16 DOUBLE y 1.388 0.0100 1.388 0.0100 -4LC C13 C14 SINGLE y 1.383 0.0129 1.383 0.0129 -4LC C06 N07 DOUBLE y 1.381 0.0200 1.381 0.0200 -4LC C08 C16 SINGLE y 1.397 0.0100 1.397 0.0100 -4LC N19 C29 SINGLE n 1.475 0.0137 1.475 0.0137 -4LC C27 C29 SINGLE n 1.533 0.0102 1.533 0.0102 -4LC C17 O18 DOUBLE n 1.228 0.0115 1.228 0.0115 -4LC C17 N19 SINGLE n 1.340 0.0109 1.340 0.0109 -4LC C13 C17 SINGLE n 1.501 0.0100 1.501 0.0100 -4LC C20 N19 SINGLE n 1.465 0.0100 1.465 0.0100 -4LC C20 C23 SINGLE n 1.510 0.0111 1.510 0.0111 -4LC C13 C11 DOUBLE y 1.400 0.0130 1.400 0.0130 -4LC O26 C27 SINGLE n 1.421 0.0126 1.421 0.0126 -4LC C27 C36 SINGLE n 1.509 0.0100 1.509 0.0100 -4LC N07 C08 SINGLE y 1.388 0.0100 1.388 0.0100 -4LC C08 C09 DOUBLE y 1.393 0.0100 1.393 0.0100 -4LC C23 O26 SINGLE n 1.433 0.0100 1.433 0.0100 -4LC C09 C11 SINGLE y 1.370 0.0116 1.370 0.0116 -4LC C36 C45 SINGLE y 1.385 0.0100 1.385 0.0100 -4LC C36 C37 DOUBLE y 1.385 0.0100 1.385 0.0100 -4LC C43 C45 DOUBLE y 1.386 0.0100 1.386 0.0100 -4LC C37 C39 SINGLE y 1.386 0.0100 1.386 0.0100 -4LC C41 C43 SINGLE y 1.374 0.0127 1.374 0.0127 -4LC C39 C41 DOUBLE y 1.376 0.0124 1.376 0.0124 -4LC C20 H1 SINGLE n 1.089 0.0100 0.978 0.0137 -4LC C20 H2 SINGLE n 1.089 0.0100 0.978 0.0137 -4LC C01 H3 SINGLE n 1.089 0.0100 0.968 0.0155 -4LC C01 H4 SINGLE n 1.089 0.0100 0.968 0.0155 -4LC C01 H5 SINGLE n 1.089 0.0100 0.968 0.0155 -4LC C09 H6 SINGLE n 1.082 0.0130 0.940 0.0191 -4LC C11 H7 SINGLE n 1.082 0.0130 0.942 0.0147 -4LC C14 H8 SINGLE n 1.082 0.0130 0.940 0.0104 -4LC C23 H9 SINGLE n 1.089 0.0100 0.979 0.0146 -4LC C23 H10 SINGLE n 1.089 0.0100 0.979 0.0146 -4LC C27 H11 SINGLE n 1.089 0.0100 0.989 0.0100 -4LC C29 H12 SINGLE n 1.089 0.0100 0.985 0.0189 -4LC C31 H13 SINGLE n 1.089 0.0100 0.980 0.0170 -4LC C31 H14 SINGLE n 1.089 0.0100 0.980 0.0170 -4LC O34 H15 SINGLE n 0.970 0.0120 0.848 0.0200 -4LC C37 H16 SINGLE n 1.082 0.0130 0.941 0.0179 -4LC C39 H17 SINGLE n 1.082 0.0130 0.944 0.0175 -4LC C41 H18 SINGLE n 1.082 0.0130 0.944 0.0161 -4LC C43 H19 SINGLE n 1.082 0.0130 0.944 0.0175 -4LC C45 H20 SINGLE n 1.082 0.0130 0.941 0.0179 -4LC C48 H21 SINGLE n 1.082 0.0130 0.942 0.0200 -4LC N50 H22 SINGLE n 1.016 0.0100 0.876 0.0200 -4LC C53 H23 SINGLE n 1.082 0.0130 0.951 0.0200 -4LC C56 H24 SINGLE n 1.082 0.0130 0.950 0.0200 -4LC C58 H25 SINGLE n 1.082 0.0130 0.942 0.0182 +4LC C61 N62 TRIPLE n 1.143 0.0104 1.143 0.0104 +4LC C55 C61 SINGLE n 1.437 0.0100 1.437 0.0100 +4LC C55 C56 DOUBLE y 1.405 0.0100 1.405 0.0100 +4LC C53 C55 SINGLE y 1.384 0.0100 1.384 0.0100 +4LC C56 C58 SINGLE y 1.375 0.0100 1.375 0.0100 +4LC C52 C53 DOUBLE y 1.384 0.0100 1.384 0.0100 +4LC C58 C60 DOUBLE y 1.397 0.0100 1.397 0.0100 +4LC C01 N05 SINGLE n 1.454 0.0100 1.454 0.0100 +4LC C31 O34 SINGLE n 1.424 0.0200 1.424 0.0200 +4LC C52 C60 SINGLE y 1.405 0.0100 1.405 0.0100 +4LC N50 C52 SINGLE y 1.373 0.0100 1.373 0.0100 +4LC C47 C60 SINGLE y 1.441 0.0100 1.441 0.0100 +4LC C29 C31 SINGLE n 1.523 0.0106 1.523 0.0106 +4LC N05 C06 SINGLE y 1.370 0.0132 1.370 0.0132 +4LC N05 C16 SINGLE y 1.383 0.0100 1.383 0.0100 +4LC C48 N50 SINGLE y 1.361 0.0146 1.361 0.0146 +4LC C06 C47 SINGLE n 1.453 0.0100 1.453 0.0100 +4LC C47 C48 DOUBLE y 1.372 0.0188 1.372 0.0188 +4LC C14 C16 DOUBLE y 1.387 0.0100 1.387 0.0100 +4LC C13 C14 SINGLE y 1.388 0.0100 1.388 0.0100 +4LC C06 N07 DOUBLE y 1.320 0.0100 1.320 0.0100 +4LC C08 C16 SINGLE y 1.398 0.0100 1.398 0.0100 +4LC N19 C29 SINGLE n 1.476 0.0100 1.476 0.0100 +4LC C27 C29 SINGLE n 1.536 0.0100 1.536 0.0100 +4LC C17 O18 DOUBLE n 1.231 0.0100 1.231 0.0100 +4LC C17 N19 SINGLE n 1.354 0.0100 1.354 0.0100 +4LC C13 C17 SINGLE n 1.503 0.0100 1.503 0.0100 +4LC C20 N19 SINGLE n 1.467 0.0100 1.467 0.0100 +4LC C20 C23 SINGLE n 1.511 0.0108 1.511 0.0108 +4LC C13 C11 DOUBLE y 1.407 0.0100 1.407 0.0100 +4LC O26 C27 SINGLE n 1.425 0.0127 1.425 0.0127 +4LC C27 C36 SINGLE n 1.508 0.0100 1.508 0.0100 +4LC N07 C08 SINGLE y 1.390 0.0100 1.390 0.0100 +4LC C08 C09 DOUBLE y 1.393 0.0100 1.393 0.0100 +4LC C23 O26 SINGLE n 1.433 0.0100 1.433 0.0100 +4LC C09 C11 SINGLE y 1.378 0.0122 1.378 0.0122 +4LC C36 C45 SINGLE y 1.386 0.0100 1.386 0.0100 +4LC C36 C37 DOUBLE y 1.386 0.0100 1.386 0.0100 +4LC C43 C45 DOUBLE y 1.387 0.0100 1.387 0.0100 +4LC C37 C39 SINGLE y 1.387 0.0100 1.387 0.0100 +4LC C41 C43 SINGLE y 1.375 0.0155 1.375 0.0155 +4LC C39 C41 DOUBLE y 1.376 0.0151 1.376 0.0151 +4LC C20 H1 SINGLE n 1.092 0.0100 0.981 0.0159 +4LC C20 H2 SINGLE n 1.092 0.0100 0.981 0.0159 +4LC C01 H3 SINGLE n 1.092 0.0100 0.969 0.0168 +4LC C01 H4 SINGLE n 1.092 0.0100 0.969 0.0168 +4LC C01 H5 SINGLE n 1.092 0.0100 0.969 0.0168 +4LC C09 H6 SINGLE n 1.085 0.0150 0.950 0.0100 +4LC C11 H7 SINGLE n 1.085 0.0150 0.942 0.0137 +4LC C14 H8 SINGLE n 1.085 0.0150 0.944 0.0119 +4LC C23 H9 SINGLE n 1.092 0.0100 0.980 0.0165 +4LC C23 H10 SINGLE n 1.092 0.0100 0.980 0.0165 +4LC C27 H11 SINGLE n 1.092 0.0100 0.987 0.0100 +4LC C29 H12 SINGLE n 1.092 0.0100 0.989 0.0177 +4LC C31 H13 SINGLE n 1.092 0.0100 0.982 0.0191 +4LC C31 H14 SINGLE n 1.092 0.0100 0.982 0.0191 +4LC O34 H15 SINGLE n 0.972 0.0180 0.846 0.0200 +4LC C37 H16 SINGLE n 1.085 0.0150 0.942 0.0183 +4LC C39 H17 SINGLE n 1.085 0.0150 0.944 0.0180 +4LC C41 H18 SINGLE n 1.085 0.0150 0.944 0.0170 +4LC C43 H19 SINGLE n 1.085 0.0150 0.944 0.0180 +4LC C45 H20 SINGLE n 1.085 0.0150 0.942 0.0183 +4LC C48 H21 SINGLE n 1.085 0.0150 0.939 0.0183 +4LC N50 H22 SINGLE n 1.013 0.0120 0.877 0.0200 +4LC C53 H23 SINGLE n 1.085 0.0150 0.950 0.0200 +4LC C56 H24 SINGLE n 1.085 0.0150 0.942 0.0184 +4LC C58 H25 SINGLE n 1.085 0.0150 0.943 0.0168 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -167,121 +235,122 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -4LC C14 C13 C17 119.939 2.75 -4LC C14 C13 C11 120.126 1.50 -4LC C17 C13 C11 119.935 1.95 -4LC O18 C17 N19 122.300 1.50 -4LC O18 C17 C13 119.472 1.50 -4LC N19 C17 C13 118.228 1.50 -4LC N19 C20 C23 109.656 1.50 -4LC N19 C20 H1 109.531 1.50 -4LC N19 C20 H2 109.531 1.50 -4LC C23 C20 H1 109.668 1.50 -4LC C23 C20 H2 109.668 1.50 -4LC H1 C20 H2 108.316 1.50 -4LC N05 C01 H3 109.468 1.50 -4LC N05 C01 H4 109.468 1.50 -4LC N05 C01 H5 109.468 1.50 -4LC H3 C01 H4 109.427 1.50 -4LC H3 C01 H5 109.427 1.50 -4LC H4 C01 H5 109.427 1.50 -4LC C01 N05 C06 124.795 3.00 -4LC C01 N05 C16 124.549 1.50 -4LC C06 N05 C16 107.321 1.50 -4LC N05 C06 C47 122.679 3.00 -4LC N05 C06 N07 113.645 1.80 -4LC C47 C06 N07 123.676 2.44 -4LC C06 N07 C08 104.521 1.50 -4LC C16 C08 N07 110.204 1.50 -4LC C16 C08 C09 119.947 1.50 -4LC N07 C08 C09 129.849 1.50 -4LC C08 C09 C11 118.067 1.50 -4LC C08 C09 H6 120.818 1.50 -4LC C11 C09 H6 121.115 1.50 -4LC C13 C11 C09 121.585 1.50 -4LC C13 C11 H7 119.566 1.50 -4LC C09 C11 H7 118.849 1.50 -4LC C16 C14 C13 118.079 1.50 -4LC C16 C14 H8 121.306 1.50 -4LC C13 C14 H8 120.615 1.50 -4LC N05 C16 C14 131.530 1.50 -4LC N05 C16 C08 106.273 1.50 -4LC C14 C16 C08 122.197 1.50 -4LC C29 N19 C17 121.316 2.23 -4LC C29 N19 C20 115.641 1.50 -4LC C17 N19 C20 123.043 2.77 -4LC C20 C23 O26 111.608 1.50 -4LC C20 C23 H9 109.301 1.50 -4LC C20 C23 H10 109.301 1.50 -4LC O26 C23 H9 109.216 1.50 -4LC O26 C23 H10 109.216 1.50 -4LC H9 C23 H10 108.175 1.50 -4LC C27 O26 C23 111.650 1.50 -4LC C29 C27 O26 110.434 1.82 -4LC C29 C27 C36 114.788 1.50 -4LC C29 C27 H11 108.099 1.50 -4LC O26 C27 C36 107.987 1.50 -4LC O26 C27 H11 108.606 1.50 -4LC C36 C27 H11 107.901 1.50 -4LC C31 C29 N19 110.271 2.01 -4LC C31 C29 C27 111.163 2.25 -4LC C31 C29 H12 107.660 1.50 -4LC N19 C29 C27 110.160 1.50 -4LC N19 C29 H12 107.415 1.50 -4LC C27 C29 H12 107.999 1.50 -4LC O34 C31 C29 110.487 1.50 -4LC O34 C31 H13 109.894 1.50 -4LC O34 C31 H14 109.894 1.50 -4LC C29 C31 H13 109.532 1.50 -4LC C29 C31 H14 109.532 1.50 -4LC H13 C31 H14 108.331 1.50 -4LC C31 O34 H15 107.864 2.31 -4LC C27 C36 C45 120.643 1.53 -4LC C27 C36 C37 120.643 1.53 -4LC C45 C36 C37 118.713 1.50 -4LC C36 C37 C39 120.464 1.50 -4LC C36 C37 H16 119.671 1.50 -4LC C39 C37 H16 119.865 1.50 -4LC C37 C39 C41 120.246 1.50 -4LC C37 C39 H17 119.790 1.50 -4LC C41 C39 H17 119.964 1.50 -4LC C43 C41 C39 119.866 1.50 -4LC C43 C41 H18 120.067 1.50 -4LC C39 C41 H18 120.067 1.50 -4LC C45 C43 C41 120.246 1.50 -4LC C45 C43 H19 119.790 1.50 -4LC C41 C43 H19 119.964 1.50 -4LC C36 C45 C43 120.464 1.50 -4LC C36 C45 H20 119.671 1.50 -4LC C43 C45 H20 119.865 1.50 -4LC C60 C47 C06 129.176 3.00 -4LC C60 C47 C48 106.543 1.50 -4LC C06 C47 C48 124.281 2.48 -4LC N50 C48 C47 109.067 1.50 -4LC N50 C48 H21 125.410 1.50 -4LC C47 C48 H21 125.523 1.50 -4LC C52 N50 C48 108.937 1.50 -4LC C52 N50 H22 125.649 1.60 -4LC C48 N50 H22 125.413 1.67 -4LC C53 C52 C60 121.589 1.50 -4LC C53 C52 N50 130.559 1.50 -4LC C60 C52 N50 107.851 1.50 -4LC C55 C53 C52 118.931 1.50 -4LC C55 C53 H23 120.445 1.50 -4LC C52 C53 H23 120.624 1.50 -4LC C61 C55 C56 119.817 1.50 -4LC C61 C55 C53 119.765 1.50 -4LC C56 C55 C53 120.418 1.50 -4LC C55 C56 C58 120.885 1.50 -4LC C55 C56 H24 119.967 1.50 -4LC C58 C56 H24 119.148 1.50 -4LC C56 C58 C60 118.932 1.50 -4LC C56 C58 H25 121.047 1.50 -4LC C60 C58 H25 120.021 1.50 -4LC C58 C60 C52 119.244 1.50 -4LC C58 C60 C47 133.155 1.50 -4LC C52 C60 C47 107.601 1.50 -4LC N62 C61 C55 177.968 1.50 +4LC C14 C13 C17 120.025 3.00 +4LC C14 C13 C11 120.058 1.50 +4LC C17 C13 C11 119.917 3.00 +4LC O18 C17 N19 122.409 1.50 +4LC O18 C17 C13 119.515 1.94 +4LC N19 C17 C13 118.076 1.50 +4LC N19 C20 C23 109.730 1.50 +4LC N19 C20 H1 109.503 1.50 +4LC N19 C20 H2 109.503 1.50 +4LC C23 C20 H1 109.683 1.50 +4LC C23 C20 H2 109.683 1.50 +4LC H1 C20 H2 108.330 1.71 +4LC N05 C01 H3 109.834 1.50 +4LC N05 C01 H4 109.834 1.50 +4LC N05 C01 H5 109.834 1.50 +4LC H3 C01 H4 109.437 2.37 +4LC H3 C01 H5 109.437 2.37 +4LC H4 C01 H5 109.437 2.37 +4LC C01 N05 C06 128.773 1.50 +4LC C01 N05 C16 124.458 1.50 +4LC C06 N05 C16 106.769 1.50 +4LC N05 C06 C47 125.332 3.00 +4LC N05 C06 N07 111.704 1.50 +4LC C47 C06 N07 122.964 3.00 +4LC C06 N07 C08 105.374 1.50 +4LC C16 C08 N07 110.215 1.50 +4LC C16 C08 C09 120.132 1.50 +4LC N07 C08 C09 129.654 1.50 +4LC C08 C09 C11 117.778 1.50 +4LC C08 C09 H6 121.013 1.50 +4LC C11 C09 H6 121.209 1.50 +4LC C13 C11 C09 121.575 1.50 +4LC C13 C11 H7 119.594 1.50 +4LC C09 C11 H7 118.831 1.50 +4LC C16 C14 C13 118.206 1.50 +4LC C16 C14 H8 121.232 1.50 +4LC C13 C14 H8 120.562 1.50 +4LC N05 C16 C14 131.810 2.15 +4LC N05 C16 C08 105.939 1.50 +4LC C14 C16 C08 122.251 1.50 +4LC C29 N19 C17 122.119 3.00 +4LC C29 N19 C20 115.337 1.50 +4LC C17 N19 C20 122.545 3.00 +4LC C20 C23 O26 111.570 1.50 +4LC C20 C23 H9 109.319 1.50 +4LC C20 C23 H10 109.319 1.50 +4LC O26 C23 H9 109.211 1.50 +4LC O26 C23 H10 109.211 1.50 +4LC H9 C23 H10 108.237 1.54 +4LC C27 O26 C23 111.231 1.50 +4LC C29 C27 O26 110.301 2.57 +4LC C29 C27 C36 114.272 1.51 +4LC C29 C27 H11 107.945 2.64 +4LC O26 C27 C36 107.921 1.73 +4LC O26 C27 H11 108.592 1.50 +4LC C36 C27 H11 108.041 1.50 +4LC C31 C29 N19 112.047 1.50 +4LC C31 C29 C27 111.156 3.00 +4LC C31 C29 H12 107.902 1.71 +4LC N19 C29 C27 110.123 2.57 +4LC N19 C29 H12 107.510 1.50 +4LC C27 C29 H12 108.017 2.65 +4LC O34 C31 C29 110.605 2.74 +4LC O34 C31 H13 109.781 1.50 +4LC O34 C31 H14 109.781 1.50 +4LC C29 C31 H13 109.456 1.50 +4LC C29 C31 H14 109.456 1.50 +4LC H13 C31 H14 108.279 1.50 +4LC C31 O34 H15 108.352 3.00 +4LC C27 C36 C45 120.624 2.32 +4LC C27 C36 C37 120.624 2.32 +4LC C45 C36 C37 118.753 1.50 +4LC C36 C37 C39 120.454 1.50 +4LC C36 C37 H16 119.699 1.50 +4LC C39 C37 H16 119.848 1.50 +4LC C37 C39 C41 120.234 1.50 +4LC C37 C39 H17 119.801 1.50 +4LC C41 C39 H17 119.966 1.50 +4LC C43 C41 C39 119.872 1.50 +4LC C43 C41 H18 120.064 1.50 +4LC C39 C41 H18 120.064 1.50 +4LC C45 C43 C41 120.234 1.50 +4LC C45 C43 H19 119.801 1.50 +4LC C41 C43 H19 119.966 1.50 +4LC C36 C45 C43 120.454 1.50 +4LC C36 C45 H20 119.699 1.50 +4LC C43 C45 H20 119.848 1.50 +4LC C60 C47 C06 126.761 3.00 +4LC C60 C47 C48 106.544 1.50 +4LC C06 C47 C48 126.695 3.00 +4LC N50 C48 C47 109.623 1.50 +4LC N50 C48 H21 124.794 1.92 +4LC C47 C48 H21 125.583 1.50 +4LC C52 N50 C48 109.084 1.50 +4LC C52 N50 H22 125.414 3.00 +4LC C48 N50 H22 125.502 1.50 +4LC C53 C52 C60 121.791 1.50 +4LC C53 C52 N50 130.775 1.50 +4LC C60 C52 N50 107.434 1.50 +4LC C55 C53 C52 117.478 1.50 +4LC C55 C53 H23 121.414 1.50 +4LC C52 C53 H23 121.108 1.50 +4LC C61 C55 C56 119.000 1.50 +4LC C61 C55 C53 119.065 1.50 +4LC C56 C55 C53 121.935 1.50 +4LC C55 C56 C58 120.966 1.50 +4LC C55 C56 H24 119.712 1.50 +4LC C58 C56 H24 119.322 1.50 +4LC C56 C58 C60 118.968 1.50 +4LC C56 C58 H25 120.654 1.50 +4LC C60 C58 H25 120.378 1.50 +4LC C58 C60 C52 118.862 1.50 +4LC C58 C60 C47 133.823 3.00 +4LC C52 C60 C47 107.316 1.50 +4LC N62 C61 C55 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -292,46 +361,46 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -4LC sp2_sp2_10 C14 C13 C17 O18 0.000 5.0 2 -4LC const_15 C17 C13 C14 C16 180.000 10.0 2 -4LC const_94 C09 C11 C13 C17 180.000 10.0 2 -4LC const_18 C13 C14 C16 N05 180.000 10.0 2 -4LC sp2_sp3_11 C17 N19 C29 C31 -60.000 10.0 6 -4LC sp3_sp3_13 C20 C23 O26 C27 60.000 10.0 3 -4LC sp3_sp3_10 C29 C27 O26 C23 -60.000 10.0 3 -4LC sp3_sp3_2 O26 C27 C29 C31 180.000 10.0 3 -4LC sp2_sp3_19 C45 C36 C27 C29 150.000 10.0 6 -4LC sp3_sp3_19 N19 C29 C31 O34 180.000 10.0 3 -4LC sp3_sp3_16 C29 C31 O34 H15 180.000 10.0 3 -4LC sp2_sp2_7 O18 C17 N19 C29 0.000 5.0 2 -4LC const_99 C27 C36 C37 C39 180.000 10.0 2 -4LC const_31 C27 C36 C45 C43 180.000 10.0 2 -4LC const_45 C36 C37 C39 C41 0.000 10.0 2 -4LC const_41 C37 C39 C41 C43 0.000 10.0 2 -4LC const_37 C39 C41 C43 C45 0.000 10.0 2 -4LC const_33 C41 C43 C45 C36 0.000 10.0 2 -4LC const_89 C60 C47 C48 N50 0.000 10.0 2 -4LC const_52 C06 C47 C60 C58 0.000 10.0 2 -4LC const_61 C47 C48 N50 C52 0.000 10.0 2 -4LC const_59 C53 C52 N50 C48 180.000 10.0 2 -4LC const_65 C60 C52 C53 C55 0.000 10.0 2 -4LC const_53 C53 C52 C60 C58 0.000 10.0 2 -4LC sp2_sp3_4 C17 N19 C20 C23 180.000 10.0 6 -4LC sp3_sp3_28 N19 C20 C23 O26 180.000 10.0 3 -4LC const_70 C52 C53 C55 C61 180.000 10.0 2 -4LC const_75 C61 C55 C56 C58 180.000 10.0 2 -4LC other_tor_1 N62 C61 C55 C56 90.000 10.0 1 -4LC const_77 C55 C56 C58 C60 0.000 10.0 2 -4LC const_81 C56 C58 C60 C52 0.000 10.0 2 -4LC sp2_sp3_13 C06 N05 C01 H3 150.000 10.0 6 -4LC const_88 C14 C16 N05 C01 0.000 10.0 2 -4LC const_sp2_sp2_4 C47 C06 N05 C01 0.000 5.0 2 -4LC sp2_sp2_1 N05 C06 C47 C60 180.000 5.0 2 -4LC const_sp2_sp2_5 N05 C06 N07 C08 0.000 5.0 2 -4LC const_sp2_sp2_7 C16 C08 N07 C06 0.000 5.0 2 -4LC const_sp2_sp2_9 N07 C08 C16 N05 0.000 5.0 2 -4LC const_21 C16 C08 C09 C11 0.000 10.0 2 -4LC const_25 C08 C09 C11 C13 0.000 10.0 2 +4LC sp2_sp2_1 C14 C13 C17 O18 0.000 5.0 2 +4LC const_0 C17 C13 C14 C16 180.000 0.0 1 +4LC const_1 C09 C11 C13 C17 180.000 0.0 1 +4LC const_2 C13 C14 C16 N05 180.000 0.0 1 +4LC sp2_sp3_1 C17 N19 C29 C31 -60.000 20.0 6 +4LC sp3_sp3_1 C20 C23 O26 C27 60.000 10.0 3 +4LC sp3_sp3_2 C29 C27 O26 C23 -60.000 10.0 3 +4LC sp3_sp3_3 O26 C27 C29 C31 180.000 10.0 3 +4LC sp2_sp3_2 C45 C36 C27 C29 150.000 20.0 6 +4LC sp3_sp3_4 N19 C29 C31 O34 180.000 10.0 3 +4LC sp3_sp3_5 C29 C31 O34 H15 180.000 10.0 3 +4LC sp2_sp2_2 O18 C17 N19 C29 0.000 5.0 2 +4LC const_3 C27 C36 C37 C39 180.000 0.0 1 +4LC const_4 C27 C36 C45 C43 180.000 0.0 1 +4LC const_5 C36 C37 C39 C41 0.000 0.0 1 +4LC const_6 C37 C39 C41 C43 0.000 0.0 1 +4LC const_7 C39 C41 C43 C45 0.000 0.0 1 +4LC const_8 C41 C43 C45 C36 0.000 0.0 1 +4LC const_9 C60 C47 C48 N50 0.000 0.0 1 +4LC const_10 C06 C47 C60 C58 0.000 0.0 1 +4LC const_11 C47 C48 N50 C52 0.000 0.0 1 +4LC const_12 C53 C52 N50 C48 180.000 0.0 1 +4LC const_13 C60 C52 C53 C55 0.000 0.0 1 +4LC const_14 C53 C52 C60 C58 0.000 0.0 1 +4LC sp2_sp3_3 C17 N19 C20 C23 180.000 20.0 6 +4LC sp3_sp3_6 N19 C20 C23 O26 180.000 10.0 3 +4LC const_15 C52 C53 C55 C61 180.000 0.0 1 +4LC const_16 C61 C55 C56 C58 180.000 0.0 1 +4LC const_17 C55 C56 C58 C60 0.000 0.0 1 +4LC const_18 C56 C58 C60 C52 0.000 0.0 1 +4LC sp2_sp3_4 C06 N05 C01 H3 150.000 20.0 6 +4LC const_19 C14 C16 N05 C01 0.000 0.0 1 +4LC const_20 C47 C06 N05 C01 0.000 0.0 1 +4LC sp2_sp2_3 N05 C06 C47 C60 180.000 5.0 2 +4LC const_21 N05 C06 N07 C08 0.000 0.0 1 +4LC const_22 C16 C08 N07 C06 0.000 0.0 1 +4LC const_23 N07 C08 C16 N05 0.000 0.0 1 +4LC const_24 C16 C08 C09 C11 0.000 0.0 1 +4LC const_25 C08 C09 C11 C13 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -340,83 +409,138 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -4LC chir_1 C27 O26 C29 C36 positive -4LC chir_2 C29 N19 C27 C31 positive +4LC chir_1 C27 O26 C29 C36 positive +4LC chir_2 C29 N19 C27 C31 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -4LC plan-1 C01 0.020 -4LC plan-1 C06 0.020 -4LC plan-1 C08 0.020 -4LC plan-1 C09 0.020 -4LC plan-1 C11 0.020 -4LC plan-1 C13 0.020 -4LC plan-1 C14 0.020 -4LC plan-1 C16 0.020 -4LC plan-1 C17 0.020 -4LC plan-1 C47 0.020 -4LC plan-1 H6 0.020 -4LC plan-1 H7 0.020 -4LC plan-1 H8 0.020 -4LC plan-1 N05 0.020 -4LC plan-1 N07 0.020 -4LC plan-2 C06 0.020 -4LC plan-2 C47 0.020 -4LC plan-2 C48 0.020 -4LC plan-2 C52 0.020 -4LC plan-2 C53 0.020 -4LC plan-2 C55 0.020 -4LC plan-2 C56 0.020 -4LC plan-2 C58 0.020 -4LC plan-2 C60 0.020 -4LC plan-2 C61 0.020 -4LC plan-2 H21 0.020 -4LC plan-2 H22 0.020 -4LC plan-2 H23 0.020 -4LC plan-2 H24 0.020 -4LC plan-2 H25 0.020 -4LC plan-2 N50 0.020 -4LC plan-3 C27 0.020 -4LC plan-3 C36 0.020 -4LC plan-3 C37 0.020 -4LC plan-3 C39 0.020 -4LC plan-3 C41 0.020 -4LC plan-3 C43 0.020 -4LC plan-3 C45 0.020 -4LC plan-3 H16 0.020 -4LC plan-3 H17 0.020 -4LC plan-3 H18 0.020 -4LC plan-3 H19 0.020 -4LC plan-3 H20 0.020 -4LC plan-4 C13 0.020 -4LC plan-4 C17 0.020 -4LC plan-4 N19 0.020 -4LC plan-4 O18 0.020 -4LC plan-5 C17 0.020 -4LC plan-5 C20 0.020 -4LC plan-5 C29 0.020 -4LC plan-5 N19 0.020 +4LC plan-1 C08 0.020 +4LC plan-1 C09 0.020 +4LC plan-1 C11 0.020 +4LC plan-1 C13 0.020 +4LC plan-1 C14 0.020 +4LC plan-1 C16 0.020 +4LC plan-1 C17 0.020 +4LC plan-1 H6 0.020 +4LC plan-1 H7 0.020 +4LC plan-1 H8 0.020 +4LC plan-1 N05 0.020 +4LC plan-1 N07 0.020 +4LC plan-2 C01 0.020 +4LC plan-2 C06 0.020 +4LC plan-2 C08 0.020 +4LC plan-2 C09 0.020 +4LC plan-2 C14 0.020 +4LC plan-2 C16 0.020 +4LC plan-2 C47 0.020 +4LC plan-2 N05 0.020 +4LC plan-2 N07 0.020 +4LC plan-3 C27 0.020 +4LC plan-3 C36 0.020 +4LC plan-3 C37 0.020 +4LC plan-3 C39 0.020 +4LC plan-3 C41 0.020 +4LC plan-3 C43 0.020 +4LC plan-3 C45 0.020 +4LC plan-3 H16 0.020 +4LC plan-3 H17 0.020 +4LC plan-3 H18 0.020 +4LC plan-3 H19 0.020 +4LC plan-3 H20 0.020 +4LC plan-4 C06 0.020 +4LC plan-4 C47 0.020 +4LC plan-4 C48 0.020 +4LC plan-4 C52 0.020 +4LC plan-4 C53 0.020 +4LC plan-4 C58 0.020 +4LC plan-4 C60 0.020 +4LC plan-4 H21 0.020 +4LC plan-4 H22 0.020 +4LC plan-4 N50 0.020 +4LC plan-5 C47 0.020 +4LC plan-5 C52 0.020 +4LC plan-5 C53 0.020 +4LC plan-5 C55 0.020 +4LC plan-5 C56 0.020 +4LC plan-5 C58 0.020 +4LC plan-5 C60 0.020 +4LC plan-5 C61 0.020 +4LC plan-5 H23 0.020 +4LC plan-5 H24 0.020 +4LC plan-5 H25 0.020 +4LC plan-5 N50 0.020 +4LC plan-6 C13 0.020 +4LC plan-6 C17 0.020 +4LC plan-6 N19 0.020 +4LC plan-6 O18 0.020 +4LC plan-7 C17 0.020 +4LC plan-7 C20 0.020 +4LC plan-7 C29 0.020 +4LC plan-7 N19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +4LC ring-1 C13 YES +4LC ring-1 C08 YES +4LC ring-1 C09 YES +4LC ring-1 C11 YES +4LC ring-1 C14 YES +4LC ring-1 C16 YES +4LC ring-2 N05 YES +4LC ring-2 C06 YES +4LC ring-2 N07 YES +4LC ring-2 C08 YES +4LC ring-2 C16 YES +4LC ring-3 C20 NO +4LC ring-3 N19 NO +4LC ring-3 C23 NO +4LC ring-3 O26 NO +4LC ring-3 C27 NO +4LC ring-3 C29 NO +4LC ring-4 C36 YES +4LC ring-4 C37 YES +4LC ring-4 C39 YES +4LC ring-4 C41 YES +4LC ring-4 C43 YES +4LC ring-4 C45 YES +4LC ring-5 C47 YES +4LC ring-5 C48 YES +4LC ring-5 N50 YES +4LC ring-5 C52 YES +4LC ring-5 C60 YES +4LC ring-6 C52 YES +4LC ring-6 C53 YES +4LC ring-6 C55 YES +4LC ring-6 C56 YES +4LC ring-6 C58 YES +4LC ring-6 C60 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -4LC SMILES ACDLabs 12.01 c2(ccc1nc(n(C)c1c2)c3cnc4c3ccc(c4)C#N)C(N6CCOC(c5ccccc5)C6CO)=O -4LC InChI InChI 1.03 InChI=1S/C29H25N5O3/c1-33-25-14-20(29(36)34-11-12-37-27(26(34)17-35)19-5-3-2-4-6-19)8-10-23(25)32-28(33)22-16-31-24-13-18(15-30)7-9-21(22)24/h2-10,13-14,16,26-27,31,35H,11-12,17H2,1H3/t26-,27-/m0/s1 -4LC InChIKey InChI 1.03 BFUYKHPXWBXKQQ-SVBPBHIXSA-N -4LC SMILES_CANONICAL CACTVS 3.385 Cn1c2cc(ccc2nc1c3c[nH]c4cc(ccc34)C#N)C(=O)N5CCO[C@H]([C@@H]5CO)c6ccccc6 -4LC SMILES CACTVS 3.385 Cn1c2cc(ccc2nc1c3c[nH]c4cc(ccc34)C#N)C(=O)N5CCO[CH]([CH]5CO)c6ccccc6 -4LC SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 Cn1c2cc(ccc2nc1c3c[nH]c4c3ccc(c4)C#N)C(=O)N5CCO[C@H]([C@@H]5CO)c6ccccc6 -4LC SMILES "OpenEye OEToolkits" 1.9.2 Cn1c2cc(ccc2nc1c3c[nH]c4c3ccc(c4)C#N)C(=O)N5CCOC(C5CO)c6ccccc6 +4LC SMILES ACDLabs 12.01 "c2(ccc1nc(n(C)c1c2)c3cnc4c3ccc(c4)C#N)C(N6CCOC(c5ccccc5)C6CO)=O" +4LC InChI InChI 1.03 "InChI=1S/C29H25N5O3/c1-33-25-14-20(29(36)34-11-12-37-27(26(34)17-35)19-5-3-2-4-6-19)8-10-23(25)32-28(33)22-16-31-24-13-18(15-30)7-9-21(22)24/h2-10,13-14,16,26-27,31,35H,11-12,17H2,1H3/t26-,27-/m0/s1" +4LC InChIKey InChI 1.03 BFUYKHPXWBXKQQ-SVBPBHIXSA-N +4LC SMILES_CANONICAL CACTVS 3.385 "Cn1c2cc(ccc2nc1c3c[nH]c4cc(ccc34)C#N)C(=O)N5CCO[C@H]([C@@H]5CO)c6ccccc6" +4LC SMILES CACTVS 3.385 "Cn1c2cc(ccc2nc1c3c[nH]c4cc(ccc34)C#N)C(=O)N5CCO[CH]([CH]5CO)c6ccccc6" +4LC SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cn1c2cc(ccc2nc1c3c[nH]c4c3ccc(c4)C#N)C(=O)N5CCO[C@H]([C@@H]5CO)c6ccccc6" +4LC SMILES "OpenEye OEToolkits" 1.9.2 "Cn1c2cc(ccc2nc1c3c[nH]c4c3ccc(c4)C#N)C(=O)N5CCOC(C5CO)c6ccccc6" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -4LC acedrg 243 "dictionary generator" -4LC acedrg_database 11 "data source" -4LC rdkit 2017.03.2 "Chemoinformatics tool" -4LC refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4LC acedrg 326 "dictionary generator" +4LC acedrg_database 12 "data source" +4LC rdkit 2023.03.3 "Chemoinformatics tool" +4LC servalcat 0.4.120 'optimization tool' diff --git a/4/4N9.cif b/4/4N9.cif index 9dc2adf41..3ba53949c 100644 --- a/4/4N9.cif +++ b/4/4N9.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,98 +7,139 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -4N9 4N9 1-[(4-cyanobenzyl)carbamothioyl]-L-proline NON-POLYMER 34 20 . -# +4N9 4N9 "1-[(4-cyanobenzyl)carbamothioyl]-L-proline" NON-POLYMER 34 20 . + data_comp_4N9 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -4N9 C C C 0 -22.727 5.058 18.399 -4N9 N1 N NSP 0 -31.152 12.687 18.487 -4N9 N N NR5 0 -24.284 7.011 18.503 -4N9 C3 C CH2 0 -27.813 6.766 19.581 -4N9 C4 C CR6 0 -28.560 8.056 19.348 -4N9 C5 C CR16 0 -28.362 8.784 18.180 -4N9 C6 C CR16 0 -29.031 9.962 17.954 -4N9 C7 C CR6 0 -29.923 10.446 18.903 -4N9 C8 C CR16 0 -30.134 9.736 20.078 -4N9 C10 C CSP 0 -30.626 11.681 18.669 -4N9 C9 C CR16 0 -29.452 8.549 20.294 -4N9 N2 N NH1 0 -26.358 6.959 19.517 -4N9 C1 C C 0 -25.545 6.486 18.526 -4N9 S1 S S1 0 -26.052 5.321 17.408 -4N9 CA C CH1 0 -23.157 6.398 17.785 -4N9 CB C CH2 0 -22.027 7.429 17.927 -4N9 CG C CH2 0 -22.742 8.723 18.209 -4N9 CD C CH2 0 -23.893 8.304 19.084 -4N9 O O O 0 -22.622 5.001 19.614 -4N9 OXT O OC -1 -22.519 4.142 17.625 -4N9 H2 H H 0 -28.099 6.110 18.918 -4N9 H3 H H 0 -28.046 6.415 20.466 -4N9 H4 H H 0 -27.759 8.462 17.531 -4N9 H5 H H 0 -28.883 10.438 17.155 -4N9 H6 H H 0 -30.736 10.056 20.727 -4N9 H7 H H 0 -29.597 8.068 21.092 -4N9 H8 H H 0 -25.991 7.371 20.192 -4N9 HA H H 0 -23.382 6.275 16.841 -4N9 HB2 H H 0 -21.505 7.492 17.099 -4N9 HB1 H H 0 -21.422 7.199 18.666 -4N9 HG2 H H 0 -23.063 9.136 17.380 -4N9 HG1 H H 0 -22.157 9.355 18.677 -4N9 HD2 H H 0 -23.613 8.202 20.018 -4N9 HD1 H H 0 -24.627 8.952 19.037 +4N9 C C C C 0 -0.974 2.470 0.212 +4N9 N1 N1 N NSP 0 5.639 -1.061 -4.334 +4N9 N N N NH0 0 -2.036 0.446 1.247 +4N9 C3 C2 C CH2 0 1.234 -1.393 0.934 +4N9 C4 C3 C CR6 0 2.205 -1.326 -0.222 +4N9 C5 C4 C CR16 0 2.291 -2.359 -1.149 +4N9 C6 C5 C CR16 0 3.170 -2.296 -2.201 +4N9 C7 C6 C CR6 0 3.985 -1.186 -2.354 +4N9 C8 C7 C CR16 0 3.913 -0.142 -1.446 +4N9 C10 C8 C CSP 0 4.907 -1.116 -3.458 +4N9 C9 C9 C CR16 0 3.025 -0.216 -0.390 +4N9 N2 N3 N NH1 0 0.002 -0.632 0.696 +4N9 C1 C10 C C 0 -0.991 -0.361 1.623 +4N9 S1 S1 S S1 0 -0.925 -1.065 3.164 +4N9 CA C11 C CH1 0 -2.058 1.387 0.122 +4N9 CB C12 C CH2 0 -3.468 2.004 0.163 +4N9 CG C13 C CH2 0 -4.293 0.993 0.913 +4N9 CD C14 C CH2 0 -3.343 0.421 1.939 +4N9 O O1 O O 0 -0.722 2.960 1.334 +4N9 OXT OXT O OC -1 -0.415 2.790 -0.857 +4N9 H2 H2 H H 0 1.675 -1.042 1.738 +4N9 H3 H3 H H 0 0.999 -2.330 1.107 +4N9 H4 H4 H H 0 1.739 -3.118 -1.049 +4N9 H5 H5 H H 0 3.216 -3.009 -2.817 +4N9 H6 H6 H H 0 4.465 0.616 -1.544 +4N9 H7 H7 H H 0 2.977 0.495 0.229 +4N9 H8 H8 H H 0 -0.097 -0.368 -0.139 +4N9 HA HA H H 0 -1.961 0.894 -0.728 +4N9 HB2 HB2 H H 0 -3.817 2.132 -0.750 +4N9 HB1 HB1 H H 0 -3.473 2.876 0.628 +4N9 HG2 HG2 H H 0 -4.624 0.288 0.309 +4N9 HG1 HG1 H H 0 -5.063 1.424 1.352 +4N9 HD2 HD2 H H 0 -3.602 -0.497 2.180 +4N9 HD1 HD1 H H 0 -3.322 0.974 2.754 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4N9 C C(C[5]C[5]N[5]H)(O)2 +4N9 N1 N(CC[6a]) +4N9 N N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNS){4|H<1>} +4N9 C3 C(C[6a]C[6a]2)(NCH)(H)2 +4N9 C4 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +4N9 C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +4N9 C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +4N9 C7 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +4N9 C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +4N9 C10 C(C[6a]C[6a]2)(N) +4N9 C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +4N9 N2 N(CC[6a]HH)(CN[5]S)(H) +4N9 C1 C(N[5]C[5]2)(NCH)(S) +4N9 S1 S(CN[5]N) +4N9 CA C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>} +4N9 CB C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>} +4N9 CG C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|H<1>,2|C<3>} +4N9 CD C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>} +4N9 O O(CC[5]O) +4N9 OXT O(CC[5]O) +4N9 H2 H(CC[6a]HN) +4N9 H3 H(CC[6a]HN) +4N9 H4 H(C[6a]C[6a]2) +4N9 H5 H(C[6a]C[6a]2) +4N9 H6 H(C[6a]C[6a]2) +4N9 H7 H(C[6a]C[6a]2) +4N9 H8 H(NCC) +4N9 HA H(C[5]C[5]N[5]C) +4N9 HB2 H(C[5]C[5]2H) +4N9 HB1 H(C[5]C[5]2H) +4N9 HG2 H(C[5]C[5]2H) +4N9 HG1 H(C[5]C[5]2H) +4N9 HD2 H(C[5]C[5]N[5]H) +4N9 HD1 H(C[5]C[5]N[5]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -4N9 C1 S1 DOUBLE n 1.679 0.0173 1.679 0.0173 -4N9 CA CB SINGLE n 1.533 0.0100 1.533 0.0100 -4N9 CB CG SINGLE n 1.508 0.0200 1.508 0.0200 -4N9 C CA SINGLE n 1.527 0.0175 1.527 0.0175 -4N9 N CA SINGLE n 1.464 0.0100 1.464 0.0100 -4N9 N1 C10 TRIPLE n 1.149 0.0200 1.149 0.0200 -4N9 C O DOUBLE n 1.218 0.0200 1.218 0.0200 -4N9 CG CD SINGLE n 1.512 0.0163 1.512 0.0163 -4N9 C5 C6 DOUBLE y 1.369 0.0100 1.369 0.0100 -4N9 C6 C7 SINGLE y 1.386 0.0100 1.386 0.0100 -4N9 C7 C10 SINGLE n 1.441 0.0112 1.441 0.0112 -4N9 N C1 SINGLE n 1.322 0.0200 1.322 0.0200 -4N9 N CD SINGLE n 1.468 0.0100 1.468 0.0100 -4N9 C4 C5 SINGLE y 1.386 0.0100 1.386 0.0100 -4N9 N2 C1 SINGLE n 1.341 0.0160 1.341 0.0160 -4N9 C7 C8 DOUBLE y 1.386 0.0100 1.386 0.0100 -4N9 C3 C4 SINGLE n 1.508 0.0100 1.508 0.0100 -4N9 C4 C9 DOUBLE y 1.386 0.0100 1.386 0.0100 -4N9 C8 C9 SINGLE y 1.383 0.0100 1.383 0.0100 -4N9 C3 N2 SINGLE n 1.455 0.0191 1.455 0.0191 -4N9 C OXT SINGLE n 1.218 0.0200 1.218 0.0200 -4N9 C3 H2 SINGLE n 1.089 0.0100 0.980 0.0169 -4N9 C3 H3 SINGLE n 1.089 0.0100 0.980 0.0169 -4N9 C5 H4 SINGLE n 1.082 0.0130 0.943 0.0173 -4N9 C6 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -4N9 C8 H6 SINGLE n 1.082 0.0130 0.941 0.0168 -4N9 C9 H7 SINGLE n 1.082 0.0130 0.943 0.0173 -4N9 N2 H8 SINGLE n 1.016 0.0100 0.873 0.0200 -4N9 CA HA SINGLE n 1.089 0.0100 0.979 0.0200 -4N9 CB HB2 SINGLE n 1.089 0.0100 0.981 0.0200 -4N9 CB HB1 SINGLE n 1.089 0.0100 0.981 0.0200 -4N9 CG HG2 SINGLE n 1.089 0.0100 0.980 0.0200 -4N9 CG HG1 SINGLE n 1.089 0.0100 0.980 0.0200 -4N9 CD HD2 SINGLE n 1.089 0.0100 0.980 0.0200 -4N9 CD HD1 SINGLE n 1.089 0.0100 0.980 0.0200 +4N9 C1 S1 DOUBLE n 1.674 0.0190 1.674 0.0190 +4N9 CA CB SINGLE n 1.537 0.0100 1.537 0.0100 +4N9 CB CG SINGLE n 1.509 0.0200 1.509 0.0200 +4N9 C CA SINGLE n 1.532 0.0100 1.532 0.0100 +4N9 N CA SINGLE n 1.458 0.0100 1.458 0.0100 +4N9 N1 C10 TRIPLE n 1.143 0.0104 1.143 0.0104 +4N9 C O DOUBLE n 1.248 0.0171 1.248 0.0171 +4N9 CG CD SINGLE n 1.515 0.0184 1.515 0.0184 +4N9 C5 C6 DOUBLE y 1.372 0.0100 1.372 0.0100 +4N9 C6 C7 SINGLE y 1.386 0.0113 1.386 0.0113 +4N9 C7 C10 SINGLE n 1.440 0.0107 1.440 0.0107 +4N9 N C1 SINGLE n 1.343 0.0139 1.343 0.0139 +4N9 N CD SINGLE n 1.475 0.0100 1.475 0.0100 +4N9 C4 C5 SINGLE y 1.389 0.0100 1.389 0.0100 +4N9 N2 C1 SINGLE n 1.341 0.0200 1.341 0.0200 +4N9 C7 C8 DOUBLE y 1.386 0.0113 1.386 0.0113 +4N9 C3 C4 SINGLE n 1.509 0.0100 1.509 0.0100 +4N9 C4 C9 DOUBLE y 1.389 0.0100 1.389 0.0100 +4N9 C8 C9 SINGLE y 1.382 0.0100 1.382 0.0100 +4N9 C3 N2 SINGLE n 1.464 0.0100 1.464 0.0100 +4N9 C OXT SINGLE n 1.248 0.0171 1.248 0.0171 +4N9 C3 H2 SINGLE n 1.092 0.0100 0.981 0.0141 +4N9 C3 H3 SINGLE n 1.092 0.0100 0.981 0.0141 +4N9 C5 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +4N9 C6 H5 SINGLE n 1.085 0.0150 0.943 0.0163 +4N9 C8 H6 SINGLE n 1.085 0.0150 0.943 0.0163 +4N9 C9 H7 SINGLE n 1.085 0.0150 0.944 0.0143 +4N9 N2 H8 SINGLE n 1.013 0.0120 0.885 0.0200 +4N9 CA HA SINGLE n 1.092 0.0100 0.988 0.0200 +4N9 CB HB2 SINGLE n 1.092 0.0100 0.986 0.0200 +4N9 CB HB1 SINGLE n 1.092 0.0100 0.986 0.0200 +4N9 CG HG2 SINGLE n 1.092 0.0100 0.985 0.0200 +4N9 CG HG1 SINGLE n 1.092 0.0100 0.985 0.0200 +4N9 CD HD2 SINGLE n 1.092 0.0100 0.984 0.0200 +4N9 CD HD1 SINGLE n 1.092 0.0100 0.984 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -107,67 +147,68 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -4N9 CA C O 117.066 2.02 -4N9 CA C OXT 117.066 2.02 -4N9 O C OXT 125.868 1.50 -4N9 CA N C1 122.061 2.62 -4N9 CA N CD 112.953 1.50 -4N9 C1 N CD 124.986 1.88 -4N9 C4 C3 N2 112.746 1.93 -4N9 C4 C3 H2 109.073 1.50 -4N9 C4 C3 H3 109.073 1.50 -4N9 N2 C3 H2 108.967 1.50 -4N9 N2 C3 H3 108.967 1.50 -4N9 H2 C3 H3 107.860 1.50 -4N9 C5 C4 C3 120.744 1.50 -4N9 C5 C4 C9 118.513 1.50 -4N9 C3 C4 C9 120.744 1.50 -4N9 C6 C5 C4 120.926 1.50 -4N9 C6 C5 H4 119.551 1.50 -4N9 C4 C5 H4 119.523 1.50 -4N9 C5 C6 C7 119.789 1.50 -4N9 C5 C6 H5 119.843 1.50 -4N9 C7 C6 H5 120.368 1.50 -4N9 C6 C7 C10 119.971 1.50 -4N9 C6 C7 C8 120.058 1.50 -4N9 C10 C7 C8 119.971 1.50 -4N9 C7 C8 C9 119.789 1.50 -4N9 C7 C8 H6 120.368 1.50 -4N9 C9 C8 H6 119.843 1.50 -4N9 N1 C10 C7 177.968 1.50 -4N9 C4 C9 C8 120.926 1.50 -4N9 C4 C9 H7 119.523 1.50 -4N9 C8 C9 H7 119.551 1.50 -4N9 C1 N2 C3 122.425 1.63 -4N9 C1 N2 H8 118.768 2.02 -4N9 C3 N2 H8 118.807 1.76 -4N9 S1 C1 N 122.586 1.50 -4N9 S1 C1 N2 122.797 1.73 -4N9 N C1 N2 114.617 1.99 -4N9 CB CA C 110.031 2.42 -4N9 CB CA N 102.944 1.50 -4N9 CB CA HA 110.662 1.50 -4N9 C CA N 111.417 2.02 -4N9 C CA HA 110.011 1.50 -4N9 N CA HA 110.172 1.50 -4N9 CA CB CG 103.507 1.50 -4N9 CA CB HB2 110.902 1.50 -4N9 CA CB HB1 110.902 1.50 -4N9 CG CB HB2 110.886 1.50 -4N9 CG CB HB1 110.886 1.50 -4N9 HB2 CB HB1 108.922 1.50 -4N9 CB CG CD 104.327 2.00 -4N9 CB CG HG2 110.864 1.50 -4N9 CB CG HG1 110.864 1.50 -4N9 CD CG HG2 110.793 1.50 -4N9 CD CG HG1 110.793 1.50 -4N9 HG2 CG HG1 108.899 1.50 -4N9 CG CD N 103.334 1.50 -4N9 CG CD HD2 111.171 1.50 -4N9 CG CD HD1 111.171 1.50 -4N9 N CD HD2 111.006 1.50 -4N9 N CD HD1 111.006 1.50 -4N9 HD2 CD HD1 108.998 1.50 +4N9 CA C O 117.215 3.00 +4N9 CA C OXT 117.215 3.00 +4N9 O C OXT 125.569 1.52 +4N9 CA N C1 121.913 3.00 +4N9 CA N CD 113.083 1.50 +4N9 C1 N CD 125.004 3.00 +4N9 C4 C3 N2 112.895 3.00 +4N9 C4 C3 H2 109.042 1.50 +4N9 C4 C3 H3 109.042 1.50 +4N9 N2 C3 H2 108.922 1.50 +4N9 N2 C3 H3 108.922 1.50 +4N9 H2 C3 H3 107.905 1.50 +4N9 C5 C4 C3 120.719 1.67 +4N9 C5 C4 C9 118.562 1.50 +4N9 C3 C4 C9 120.719 1.67 +4N9 C6 C5 C4 120.913 1.50 +4N9 C6 C5 H4 119.557 1.50 +4N9 C4 C5 H4 119.530 1.50 +4N9 C5 C6 C7 119.763 1.50 +4N9 C5 C6 H5 119.880 1.50 +4N9 C7 C6 H5 120.357 1.50 +4N9 C6 C7 C10 119.957 1.50 +4N9 C6 C7 C8 120.087 1.50 +4N9 C10 C7 C8 119.957 1.50 +4N9 C7 C8 C9 119.763 1.50 +4N9 C7 C8 H6 120.357 1.50 +4N9 C9 C8 H6 119.880 1.50 +4N9 N1 C10 C7 180.000 3.00 +4N9 C4 C9 C8 120.913 1.50 +4N9 C4 C9 H7 119.530 1.50 +4N9 C8 C9 H7 119.557 1.50 +4N9 C1 N2 C3 122.439 2.83 +4N9 C1 N2 H8 118.753 3.00 +4N9 C3 N2 H8 118.808 3.00 +4N9 S1 C1 N 122.041 2.82 +4N9 S1 C1 N2 122.039 3.00 +4N9 N C1 N2 115.920 1.50 +4N9 CB CA C 111.358 1.50 +4N9 CB CA N 103.130 1.50 +4N9 CB CA HA 110.182 3.00 +4N9 C CA N 113.251 1.50 +4N9 C CA HA 109.653 1.50 +4N9 N CA HA 109.991 1.50 +4N9 CA CB CG 103.478 1.50 +4N9 CA CB HB2 111.019 2.64 +4N9 CA CB HB1 111.019 2.64 +4N9 CG CB HB2 110.891 1.59 +4N9 CG CB HB1 110.891 1.59 +4N9 HB2 CB HB1 108.880 2.25 +4N9 CB CG CD 104.260 3.00 +4N9 CB CG HG2 110.897 1.50 +4N9 CB CG HG1 110.897 1.50 +4N9 CD CG HG2 110.794 1.50 +4N9 CD CG HG1 110.794 1.50 +4N9 HG2 CG HG1 108.871 1.50 +4N9 CG CD N 103.246 1.50 +4N9 CG CD HD2 111.194 1.50 +4N9 CG CD HD1 111.194 1.50 +4N9 N CD HD2 111.011 1.50 +4N9 N CD HD1 111.011 1.50 +4N9 HD2 CD HD1 109.021 1.88 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -178,23 +219,23 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -4N9 sp2_sp3_7 O C CA CB 0.000 10.0 6 -4N9 sp2_sp2_7 S1 C1 N2 C3 0.000 5.0 2 -4N9 sp3_sp3_4 C CA CB CG 180.000 10.0 3 -4N9 sp3_sp3_10 CA CB CG CD 60.000 10.0 3 -4N9 sp3_sp3_19 N CD CG CB -60.000 10.0 3 -4N9 sp2_sp2_3 S1 C1 N CA 0.000 5.0 2 -4N9 sp2_sp3_5 C1 N CA C -60.000 10.0 6 -4N9 sp2_sp3_16 C1 N CD CG 180.000 10.0 6 -4N9 sp2_sp3_26 C1 N2 C3 C4 120.000 10.0 6 -4N9 sp2_sp3_20 C5 C4 C3 N2 -90.000 10.0 6 -4N9 const_23 C3 C4 C9 C8 180.000 10.0 2 -4N9 const_sp2_sp2_3 C3 C4 C5 C6 180.000 5.0 2 -4N9 const_sp2_sp2_5 C4 C5 C6 C7 0.000 5.0 2 -4N9 const_10 C5 C6 C7 C10 180.000 10.0 2 -4N9 const_15 C10 C7 C8 C9 180.000 10.0 2 -4N9 other_tor_1 N1 C10 C7 C6 90.000 10.0 1 -4N9 const_17 C7 C8 C9 C4 0.000 10.0 2 +4N9 sp2_sp3_1 O C CA CB 0.000 20.0 6 +4N9 sp2_sp2_1 S1 C1 N2 C3 0.000 5.0 2 +4N9 sp3_sp3_1 C CA CB CG 180.000 10.0 3 +4N9 sp3_sp3_2 CA CB CG CD 60.000 10.0 3 +4N9 sp3_sp3_3 N CD CG CB -60.000 10.0 3 +4N9 sp2_sp2_2 S1 C1 N CA 0.000 5.0 2 +4N9 sp2_sp3_2 C1 N CA C -60.000 20.0 6 +4N9 sp2_sp3_3 C1 N CD CG 180.000 20.0 6 +4N9 sp2_sp3_4 C1 N2 C3 C4 120.000 20.0 6 +4N9 sp2_sp3_5 C5 C4 C3 N2 -90.000 20.0 6 +4N9 const_0 C3 C4 C9 C8 180.000 0.0 1 +4N9 const_1 C3 C4 C5 C6 180.000 0.0 1 +4N9 const_2 C4 C5 C6 C7 0.000 0.0 1 +4N9 const_3 C5 C6 C7 C10 180.000 0.0 1 +4N9 const_4 C10 C7 C8 C9 180.000 0.0 1 +4N9 const_5 C7 C8 C9 C4 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -203,59 +244,79 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -4N9 chir_1 CA N C CB positive +4N9 chir_1 CA N C CB positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -4N9 plan-1 C10 0.020 -4N9 plan-1 C3 0.020 -4N9 plan-1 C4 0.020 -4N9 plan-1 C5 0.020 -4N9 plan-1 C6 0.020 -4N9 plan-1 C7 0.020 -4N9 plan-1 C8 0.020 -4N9 plan-1 C9 0.020 -4N9 plan-1 H4 0.020 -4N9 plan-1 H5 0.020 -4N9 plan-1 H6 0.020 -4N9 plan-1 H7 0.020 -4N9 plan-2 C 0.020 -4N9 plan-2 CA 0.020 -4N9 plan-2 O 0.020 -4N9 plan-2 OXT 0.020 -4N9 plan-3 C1 0.020 -4N9 plan-3 CA 0.020 -4N9 plan-3 CD 0.020 -4N9 plan-3 N 0.020 -4N9 plan-4 C1 0.020 -4N9 plan-4 C3 0.020 -4N9 plan-4 H8 0.020 -4N9 plan-4 N2 0.020 -4N9 plan-5 C1 0.020 -4N9 plan-5 N 0.020 -4N9 plan-5 N2 0.020 -4N9 plan-5 S1 0.020 +4N9 plan-1 C10 0.020 +4N9 plan-1 C3 0.020 +4N9 plan-1 C4 0.020 +4N9 plan-1 C5 0.020 +4N9 plan-1 C6 0.020 +4N9 plan-1 C7 0.020 +4N9 plan-1 C8 0.020 +4N9 plan-1 C9 0.020 +4N9 plan-1 H4 0.020 +4N9 plan-1 H5 0.020 +4N9 plan-1 H6 0.020 +4N9 plan-1 H7 0.020 +4N9 plan-2 C 0.020 +4N9 plan-2 CA 0.020 +4N9 plan-2 O 0.020 +4N9 plan-2 OXT 0.020 +4N9 plan-3 C1 0.020 +4N9 plan-3 CA 0.020 +4N9 plan-3 CD 0.020 +4N9 plan-3 N 0.020 +4N9 plan-4 C1 0.020 +4N9 plan-4 C3 0.020 +4N9 plan-4 H8 0.020 +4N9 plan-4 N2 0.020 +4N9 plan-5 C1 0.020 +4N9 plan-5 N 0.020 +4N9 plan-5 N2 0.020 +4N9 plan-5 S1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +4N9 ring-1 C4 YES +4N9 ring-1 C5 YES +4N9 ring-1 C6 YES +4N9 ring-1 C7 YES +4N9 ring-1 C8 YES +4N9 ring-1 C9 YES +4N9 ring-2 N NO +4N9 ring-2 CA NO +4N9 ring-2 CB NO +4N9 ring-2 CG NO +4N9 ring-2 CD NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -4N9 SMILES ACDLabs 12.01 C(=O)(O)C2N(C(NCc1ccc(cc1)C#N)=S)CCC2 -4N9 InChI InChI 1.03 InChI=1S/C14H15N3O2S/c15-8-10-3-5-11(6-4-10)9-16-14(20)17-7-1-2-12(17)13(18)19/h3-6,12H,1-2,7,9H2,(H,16,20)(H,18,19)/t12-/m0/s1 -4N9 InChIKey InChI 1.03 JNEKVVJVCJLOEF-LBPRGKRZSA-N -4N9 SMILES_CANONICAL CACTVS 3.385 OC(=O)[C@@H]1CCCN1C(=S)NCc2ccc(cc2)C#N -4N9 SMILES CACTVS 3.385 OC(=O)[CH]1CCCN1C(=S)NCc2ccc(cc2)C#N -4N9 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cc(ccc1CNC(=S)N2CCC[C@H]2C(=O)O)C#N -4N9 SMILES "OpenEye OEToolkits" 1.9.2 c1cc(ccc1CNC(=S)N2CCCC2C(=O)O)C#N +4N9 SMILES ACDLabs 12.01 "C(=O)(O)C2N(C(NCc1ccc(cc1)C#N)=S)CCC2" +4N9 InChI InChI 1.03 "InChI=1S/C14H15N3O2S/c15-8-10-3-5-11(6-4-10)9-16-14(20)17-7-1-2-12(17)13(18)19/h3-6,12H,1-2,7,9H2,(H,16,20)(H,18,19)/t12-/m0/s1" +4N9 InChIKey InChI 1.03 JNEKVVJVCJLOEF-LBPRGKRZSA-N +4N9 SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@@H]1CCCN1C(=S)NCc2ccc(cc2)C#N" +4N9 SMILES CACTVS 3.385 "OC(=O)[CH]1CCCN1C(=S)NCc2ccc(cc2)C#N" +4N9 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CNC(=S)N2CCC[C@H]2C(=O)O)C#N" +4N9 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CNC(=S)N2CCCC2C(=O)O)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -4N9 acedrg 243 "dictionary generator" -4N9 acedrg_database 11 "data source" -4N9 rdkit 2017.03.2 "Chemoinformatics tool" -4N9 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4N9 acedrg 326 "dictionary generator" +4N9 acedrg_database 12 "data source" +4N9 rdkit 2023.03.3 "Chemoinformatics tool" +4N9 servalcat 0.4.120 'optimization tool' diff --git a/4/4TR.cif b/4/4TR.cif index fcba81c6f..cfa234a41 100644 --- a/4/4TR.cif +++ b/4/4TR.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,111 +7,158 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -4TR 4TR "2-BROMO-4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL)AMINO]METHYL}PHENYL SULFAMATE" NON-POLYMER 40 27 . -# +4TR 4TR "2-BROMO-4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL)AMINO]METHYL}PHENYL SULFAMATE" NON-POLYMER 40 27 . + data_comp_4TR -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -4TR S1 S S3 0 20.545 26.600 19.495 -4TR O1 O O 0 20.008 25.607 20.347 -4TR O2 O O 0 20.912 26.263 18.172 -4TR O3 O O2 0 19.404 27.721 19.365 -4TR N1 N NT2 0 21.779 27.315 20.226 -4TR C1 C CR6 0 19.733 29.095 19.183 -4TR C2 C CR16 0 20.531 29.510 18.124 -4TR C3 C CR16 0 20.834 30.856 17.965 -4TR C4 C CR6 0 20.355 31.818 18.848 -4TR C5 C CR16 0 19.552 31.403 19.904 -4TR C6 C CR6 0 19.246 30.063 20.068 -4TR C7 C CH2 0 20.688 33.279 18.661 -4TR C8 C CSP 0 26.772 31.760 20.395 -4TR N2 N NSP 0 27.845 31.374 20.534 -4TR C9 C CR6 0 25.445 32.292 20.215 -4TR C10 C CR16 0 24.536 32.277 21.274 -4TR C11 C CR16 0 23.264 32.786 21.105 -4TR C12 C CR6 0 22.883 33.315 19.866 -4TR C13 C CR16 0 23.795 33.332 18.804 -4TR C14 C CR16 0 25.066 32.821 18.980 -4TR N3 N N 0 21.563 33.848 19.688 -4TR N4 N NRD5 0 19.961 36.116 21.860 -4TR N5 N NRD5 0 21.059 36.870 21.425 -4TR C17 C CR15 0 21.746 36.126 20.598 -4TR N6 N NT 0 21.130 34.923 20.487 -4TR C15 C CR15 0 20.029 34.947 21.278 -4TR BR BR BR 0 18.150 29.521 21.522 -4TR HN11 H H 0 21.566 27.671 20.987 -4TR HN12 H H 0 22.499 26.832 20.230 -4TR H2 H H 0 20.868 28.879 17.515 -4TR H3 H H 0 21.379 31.121 17.242 -4TR H5 H H 0 19.217 32.037 20.510 -4TR H71 H H 0 19.851 33.790 18.646 -4TR H72 H H 0 21.117 33.397 17.786 -4TR H10 H H 0 24.786 31.921 22.109 -4TR H11 H H 0 22.653 32.775 21.820 -4TR H13 H H 0 23.542 33.688 17.971 -4TR H14 H H 0 25.674 32.833 18.262 -4TR H17 H H 0 22.538 36.385 20.155 -4TR H15 H H 0 19.414 34.241 21.392 +4TR S1 S1 S S3 0 5.757 -0.229 0.121 +4TR O1 O1 O O 0 5.930 -1.584 -0.242 +4TR O2 O2 O O 0 6.775 0.709 -0.159 +4TR O3 O3 O O 0 4.482 0.347 -0.681 +4TR N1 N1 N N32 0 5.404 -0.143 1.682 +4TR C1 C1 C CR6 0 3.150 -0.189 -0.702 +4TR C2 C2 C CR16 0 2.746 -1.330 -0.021 +4TR C3 C3 C CR16 0 1.434 -1.766 -0.105 +4TR C4 C4 C CR6 0 0.491 -1.087 -0.862 +4TR C5 C5 C CR16 0 0.884 0.045 -1.537 +4TR C6 C6 C CR6 0 2.187 0.485 -1.459 +4TR C7 C7 C CH2 0 -0.939 -1.575 -0.941 +4TR C8 C8 C CSP 0 -3.866 4.285 -1.501 +4TR N2 N2 N NSP 0 -4.265 5.316 -1.791 +4TR C9 C9 C CR6 0 -3.365 2.985 -1.136 +4TR C10 C10 C CR16 0 -3.386 1.945 -2.057 +4TR C11 C11 C CR16 0 -2.889 0.704 -1.724 +4TR C12 C12 C CR6 0 -2.432 0.436 -0.405 +4TR C13 C13 C CR16 0 -2.365 1.527 0.492 +4TR C14 C14 C CR16 0 -2.859 2.763 0.139 +4TR N3 N3 N NH0 0 -1.854 -0.863 -0.022 +4TR N4 N4 N N20 0 -2.163 -2.689 3.017 +4TR N5 N5 N N20 0 -3.281 -1.862 3.080 +4TR C17 C17 C CR15 0 -3.284 -1.126 2.011 +4TR N6 N6 N NH0 0 -2.212 -1.443 1.208 +4TR C15 C15 C CR15 0 -1.540 -2.419 1.913 +4TR BR BR BR BR 0 2.697 2.050 -2.403 +4TR HN11 HN11 H H 0 5.205 0.648 1.947 +4TR HN12 HN12 H H 0 4.885 -0.764 1.964 +4TR H2 H2 H H 0 3.359 -1.812 0.496 +4TR H3 H3 H H 0 1.180 -2.545 0.362 +4TR H5 H5 H H 0 0.265 0.525 -2.056 +4TR H71 H71 H H 0 -0.963 -2.536 -0.734 +4TR H72 H72 H H 0 -1.257 -1.474 -1.864 +4TR H10 H10 H H 0 -3.729 2.088 -2.925 +4TR H11 H11 H H 0 -2.937 0.009 -2.357 +4TR H13 H13 H H 0 -2.036 1.391 1.364 +4TR H14 H14 H H 0 -2.842 3.465 0.770 +4TR H17 H17 H H 0 -3.944 -0.486 1.801 +4TR H15 H15 H H 0 -0.749 -2.845 1.626 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4TR S1 S(OC[6a])(NHH)(O)2 +4TR O1 O(SNOO) +4TR O2 O(SNOO) +4TR O3 O(C[6a]C[6a]2)(SNOO) +4TR N1 N(SO3)(H)2 +4TR C1 C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(OS){1|C<3>,2|H<1>} +4TR C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|Br<1>,1|C<3>,1|C<4>} +4TR C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +4TR C4 C[6a](C[6a]C[6a]H)2(CHHN){1|Br<1>,1|C<3>,1|H<1>} +4TR C5 C[6a](C[6a]C[6a]Br)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|O<2>} +4TR C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(Br){1|C<3>,1|C<4>,1|H<1>} +4TR C7 C(C[6a]C[6a]2)(NC[6a]N[5a])(H)2 +4TR C8 C(C[6a]C[6a]2)(N) +4TR N2 N(CC[6a]) +4TR C9 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +4TR C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +4TR C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +4TR C12 C[6a](C[6a]C[6a]H)2(NN[5a]C){1|C<3>,2|H<1>} +4TR C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +4TR C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +4TR N3 N(C[6a]C[6a]2)(N[5a]C[5a]2)(CC[6a]HH) +4TR N4 N[5a](C[5a]N[5a]H)(N[5a]C[5a]){1|H<1>,1|N<3>} +4TR N5 N[5a](C[5a]N[5a]H)(N[5a]C[5a]){1|H<1>,1|N<3>} +4TR C17 C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|H<1>} +4TR N6 N[5a](C[5a]N[5a]H)2(NC[6a]C) +4TR C15 C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|H<1>} +4TR BR Br(C[6a]C[6a]2) +4TR HN11 H(NHS) +4TR HN12 H(NHS) +4TR H2 H(C[6a]C[6a]2) +4TR H3 H(C[6a]C[6a]2) +4TR H5 H(C[6a]C[6a]2) +4TR H71 H(CC[6a]HN) +4TR H72 H(CC[6a]HN) +4TR H10 H(C[6a]C[6a]2) +4TR H11 H(C[6a]C[6a]2) +4TR H13 H(C[6a]C[6a]2) +4TR H14 H(C[6a]C[6a]2) +4TR H17 H(C[5a]N[5a]2) +4TR H15 H(C[5a]N[5a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -4TR S1 O1 DOUBLE n 1.414 0.0100 1.414 0.0100 -4TR S1 O2 DOUBLE n 1.414 0.0100 1.414 0.0100 -4TR S1 O3 SINGLE n 1.597 0.0200 1.597 0.0200 -4TR S1 N1 SINGLE n 1.601 0.0186 1.601 0.0186 -4TR O3 C1 SINGLE n 1.420 0.0157 1.420 0.0157 -4TR C1 C2 DOUBLE y 1.385 0.0100 1.385 0.0100 -4TR C1 C6 SINGLE y 1.393 0.0121 1.393 0.0121 -4TR C2 C3 SINGLE y 1.385 0.0100 1.385 0.0100 -4TR C3 C4 DOUBLE y 1.386 0.0100 1.386 0.0100 -4TR C4 C5 SINGLE y 1.377 0.0184 1.377 0.0184 -4TR C4 C7 SINGLE n 1.509 0.0100 1.509 0.0100 -4TR C5 C6 DOUBLE y 1.379 0.0133 1.379 0.0133 -4TR C6 BR SINGLE n 1.899 0.0105 1.899 0.0105 -4TR C7 N3 SINGLE n 1.463 0.0100 1.463 0.0100 -4TR C8 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -4TR C8 C9 SINGLE n 1.441 0.0112 1.441 0.0112 -4TR C9 C10 DOUBLE y 1.392 0.0100 1.392 0.0100 -4TR C9 C14 SINGLE y 1.392 0.0100 1.392 0.0100 -4TR C10 C11 SINGLE y 1.377 0.0100 1.377 0.0100 -4TR C11 C12 DOUBLE y 1.395 0.0124 1.395 0.0124 -4TR C12 C13 SINGLE y 1.395 0.0124 1.395 0.0124 -4TR C12 N3 SINGLE n 1.432 0.0143 1.432 0.0143 -4TR C13 C14 DOUBLE y 1.377 0.0100 1.377 0.0100 -4TR N3 N6 SINGLE n 1.407 0.0100 1.407 0.0100 -4TR N4 N5 SINGLE y 1.395 0.0100 1.395 0.0100 -4TR N4 C15 DOUBLE y 1.305 0.0100 1.305 0.0100 -4TR N5 C17 DOUBLE y 1.305 0.0100 1.305 0.0100 -4TR C17 N6 SINGLE y 1.365 0.0136 1.365 0.0136 -4TR N6 C15 SINGLE y 1.365 0.0136 1.365 0.0136 -4TR N1 HN11 SINGLE n 1.036 0.0160 0.867 0.0200 -4TR N1 HN12 SINGLE n 1.036 0.0160 0.867 0.0200 -4TR C2 H2 SINGLE n 1.082 0.0130 0.940 0.0112 -4TR C3 H3 SINGLE n 1.082 0.0130 0.943 0.0173 -4TR C5 H5 SINGLE n 1.082 0.0130 0.940 0.0154 -4TR C7 H71 SINGLE n 1.089 0.0100 0.981 0.0161 -4TR C7 H72 SINGLE n 1.089 0.0100 0.981 0.0161 -4TR C10 H10 SINGLE n 1.082 0.0130 0.941 0.0168 -4TR C11 H11 SINGLE n 1.082 0.0130 0.941 0.0138 -4TR C13 H13 SINGLE n 1.082 0.0130 0.941 0.0138 -4TR C14 H14 SINGLE n 1.082 0.0130 0.941 0.0168 -4TR C17 H17 SINGLE n 1.082 0.0130 0.944 0.0200 -4TR C15 H15 SINGLE n 1.082 0.0130 0.944 0.0200 +4TR S1 O1 DOUBLE n 1.413 0.0100 1.413 0.0100 +4TR S1 O2 DOUBLE n 1.413 0.0100 1.413 0.0100 +4TR S1 O3 SINGLE n 1.597 0.0200 1.597 0.0200 +4TR S1 N1 SINGLE n 1.601 0.0173 1.601 0.0173 +4TR O3 C1 SINGLE n 1.424 0.0142 1.424 0.0142 +4TR C1 C2 DOUBLE y 1.385 0.0100 1.385 0.0100 +4TR C1 C6 SINGLE y 1.396 0.0128 1.396 0.0128 +4TR C2 C3 SINGLE y 1.385 0.0100 1.385 0.0100 +4TR C3 C4 DOUBLE y 1.387 0.0107 1.387 0.0107 +4TR C4 C5 SINGLE y 1.377 0.0160 1.377 0.0160 +4TR C4 C7 SINGLE n 1.510 0.0100 1.510 0.0100 +4TR C5 C6 DOUBLE y 1.378 0.0128 1.378 0.0128 +4TR C6 BR SINGLE n 1.898 0.0101 1.898 0.0101 +4TR C7 N3 SINGLE n 1.466 0.0113 1.466 0.0113 +4TR C8 N2 TRIPLE n 1.143 0.0104 1.143 0.0104 +4TR C8 C9 SINGLE n 1.440 0.0107 1.440 0.0107 +4TR C9 C10 DOUBLE y 1.392 0.0100 1.392 0.0100 +4TR C9 C14 SINGLE y 1.392 0.0100 1.392 0.0100 +4TR C10 C11 SINGLE y 1.377 0.0100 1.377 0.0100 +4TR C11 C12 DOUBLE y 1.399 0.0177 1.399 0.0177 +4TR C12 C13 SINGLE y 1.399 0.0177 1.399 0.0177 +4TR C12 N3 SINGLE n 1.429 0.0167 1.429 0.0167 +4TR C13 C14 DOUBLE y 1.377 0.0100 1.377 0.0100 +4TR N3 N6 SINGLE n 1.388 0.0102 1.388 0.0102 +4TR N4 N5 SINGLE y 1.394 0.0100 1.394 0.0100 +4TR N4 C15 DOUBLE y 1.298 0.0114 1.298 0.0114 +4TR N5 C17 DOUBLE y 1.298 0.0114 1.298 0.0114 +4TR C17 N6 SINGLE y 1.361 0.0166 1.361 0.0166 +4TR N6 C15 SINGLE y 1.361 0.0166 1.361 0.0166 +4TR N1 HN11 SINGLE n 1.018 0.0520 0.858 0.0200 +4TR N1 HN12 SINGLE n 1.018 0.0520 0.858 0.0200 +4TR C2 H2 SINGLE n 1.085 0.0150 0.938 0.0171 +4TR C3 H3 SINGLE n 1.085 0.0150 0.944 0.0143 +4TR C5 H5 SINGLE n 1.085 0.0150 0.940 0.0147 +4TR C7 H71 SINGLE n 1.092 0.0100 0.984 0.0175 +4TR C7 H72 SINGLE n 1.092 0.0100 0.984 0.0175 +4TR C10 H10 SINGLE n 1.085 0.0150 0.944 0.0152 +4TR C11 H11 SINGLE n 1.085 0.0150 0.942 0.0140 +4TR C13 H13 SINGLE n 1.085 0.0150 0.942 0.0140 +4TR C14 H14 SINGLE n 1.085 0.0150 0.944 0.0152 +4TR C17 H17 SINGLE n 1.085 0.0150 0.944 0.0118 +4TR C15 H15 SINGLE n 1.085 0.0150 0.944 0.0118 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -120,73 +166,74 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -4TR O1 S1 O2 119.897 1.50 -4TR O1 S1 O3 106.358 2.60 -4TR O1 S1 N1 109.712 1.50 -4TR O2 S1 O3 106.358 2.60 -4TR O2 S1 N1 109.712 1.50 -4TR O3 S1 N1 104.512 2.36 -4TR S1 O3 C1 119.564 1.78 -4TR S1 N1 HN11 113.192 3.00 -4TR S1 N1 HN12 113.192 3.00 -4TR HN11 N1 HN12 115.347 3.00 -4TR O3 C1 C2 120.821 1.80 -4TR O3 C1 C6 120.482 1.50 -4TR C2 C1 C6 118.697 1.50 -4TR C1 C2 C3 119.805 1.50 -4TR C1 C2 H2 120.028 1.50 -4TR C3 C2 H2 120.166 1.50 -4TR C2 C3 C4 121.214 1.50 -4TR C2 C3 H3 119.279 1.50 -4TR C4 C3 H3 119.508 1.50 -4TR C3 C4 C5 118.427 1.50 -4TR C3 C4 C7 120.786 1.50 -4TR C5 C4 C7 120.786 1.50 -4TR C4 C5 C6 120.473 1.50 -4TR C4 C5 H5 119.670 1.50 -4TR C6 C5 H5 119.857 1.50 -4TR C1 C6 C5 121.384 1.50 -4TR C1 C6 BR 118.949 1.50 -4TR C5 C6 BR 119.668 1.50 -4TR C4 C7 N3 114.570 1.50 -4TR C4 C7 H71 109.005 1.50 -4TR C4 C7 H72 109.005 1.50 -4TR N3 C7 H71 108.847 1.50 -4TR N3 C7 H72 108.847 1.50 -4TR H71 C7 H72 107.838 1.50 -4TR N2 C8 C9 177.968 1.50 -4TR C8 C9 C10 120.043 1.50 -4TR C8 C9 C14 120.043 1.50 -4TR C10 C9 C14 119.914 1.50 -4TR C9 C10 C11 120.070 1.50 -4TR C9 C10 H10 120.346 1.50 -4TR C11 C10 H10 119.584 1.50 -4TR C10 C11 C12 119.902 1.50 -4TR C10 C11 H11 120.081 1.50 -4TR C12 C11 H11 120.017 1.50 -4TR C11 C12 C13 120.141 2.01 -4TR C11 C12 N3 119.929 1.50 -4TR C13 C12 N3 119.929 1.50 -4TR C12 C13 C14 119.902 1.50 -4TR C12 C13 H13 120.017 1.50 -4TR C14 C13 H13 120.081 1.50 -4TR C9 C14 C13 120.070 1.50 -4TR C9 C14 H14 120.346 1.50 -4TR C13 C14 H14 119.584 1.50 -4TR C7 N3 C12 118.978 1.78 -4TR C7 N3 N6 120.511 3.00 -4TR C12 N3 N6 120.511 3.00 -4TR N5 N4 C15 107.119 1.50 -4TR N4 N5 C17 107.119 1.50 -4TR N5 C17 N6 111.378 1.94 -4TR N5 C17 H17 124.673 1.50 -4TR N6 C17 H17 123.949 2.19 -4TR N3 N6 C17 109.471 3.00 -4TR N3 N6 C15 109.471 3.00 -4TR C17 N6 C15 108.641 1.96 -4TR N4 C15 N6 111.378 1.94 -4TR N4 C15 H15 124.673 1.50 -4TR N6 C15 H15 123.949 2.19 +4TR O1 S1 O2 120.547 1.50 +4TR O1 S1 O3 106.024 3.00 +4TR O1 S1 N1 109.314 1.50 +4TR O2 S1 O3 106.024 3.00 +4TR O2 S1 N1 109.314 1.50 +4TR O3 S1 N1 105.582 3.00 +4TR S1 O3 C1 121.464 1.83 +4TR S1 N1 HN11 113.039 3.00 +4TR S1 N1 HN12 113.039 3.00 +4TR HN11 N1 HN12 114.441 3.00 +4TR O3 C1 C2 120.803 3.00 +4TR O3 C1 C6 120.462 1.50 +4TR C2 C1 C6 118.735 1.50 +4TR C1 C2 C3 119.694 1.50 +4TR C1 C2 H2 120.082 1.50 +4TR C3 C2 H2 120.224 1.50 +4TR C2 C3 C4 121.194 1.50 +4TR C2 C3 H3 119.281 1.50 +4TR C4 C3 H3 119.526 1.50 +4TR C3 C4 C5 118.979 1.50 +4TR C3 C4 C7 120.511 2.06 +4TR C5 C4 C7 120.511 2.06 +4TR C4 C5 C6 120.186 1.50 +4TR C4 C5 H5 120.281 1.50 +4TR C6 C5 H5 119.533 2.41 +4TR C1 C6 C5 121.212 1.50 +4TR C1 C6 BR 119.141 1.50 +4TR C5 C6 BR 119.646 1.50 +4TR C4 C7 N3 113.905 2.15 +4TR C4 C7 H71 109.011 1.50 +4TR C4 C7 H72 109.011 1.50 +4TR N3 C7 H71 108.796 1.50 +4TR N3 C7 H72 108.796 1.50 +4TR H71 C7 H72 107.846 1.50 +4TR N2 C8 C9 180.000 3.00 +4TR C8 C9 C10 120.078 1.50 +4TR C8 C9 C14 120.078 1.50 +4TR C10 C9 C14 119.844 1.50 +4TR C9 C10 C11 120.288 1.50 +4TR C9 C10 H10 120.217 1.50 +4TR C11 C10 H10 119.496 1.50 +4TR C10 C11 C12 119.846 1.50 +4TR C10 C11 H11 120.110 1.50 +4TR C12 C11 H11 120.044 1.50 +4TR C11 C12 C13 119.889 3.00 +4TR C11 C12 N3 120.055 1.65 +4TR C13 C12 N3 120.055 1.65 +4TR C12 C13 C14 119.846 1.50 +4TR C12 C13 H13 120.044 1.50 +4TR C14 C13 H13 120.110 1.50 +4TR C9 C14 C13 120.288 1.50 +4TR C9 C14 H14 120.217 1.50 +4TR C13 C14 H14 119.496 1.50 +4TR C7 N3 C12 120.010 3.00 +4TR C7 N3 N6 121.547 3.00 +4TR C12 N3 N6 118.443 1.50 +4TR N5 N4 C15 107.153 1.50 +4TR N4 N5 C17 107.153 1.50 +4TR N5 C17 N6 109.712 1.50 +4TR N5 C17 H17 125.578 1.54 +4TR N6 C17 H17 124.709 1.50 +4TR N3 N6 C17 126.865 3.00 +4TR N3 N6 C15 126.865 3.00 +4TR C17 N6 C15 106.270 1.50 +4TR N4 C15 N6 109.712 1.50 +4TR N4 C15 H15 125.578 1.54 +4TR N6 C15 H15 124.709 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -197,31 +244,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -4TR sp3_sp3_1 O1 S1 O3 C1 90.000 10.0 3 -4TR sp3_sp3_4 HN11 N1 S1 O1 180.000 10.0 3 -4TR sp2_sp3_8 C12 N3 C7 C4 120.000 10.0 6 -4TR other_tor_1 N2 C8 C9 C10 90.000 10.0 1 -4TR const_sp2_sp2_2 C11 C10 C9 C8 180.000 5.0 2 -4TR const_57 C13 C14 C9 C8 180.000 10.0 2 -4TR const_sp2_sp2_5 C9 C10 C11 C12 0.000 5.0 2 -4TR const_10 C10 C11 C12 N3 180.000 10.0 2 -4TR const_15 N3 C12 C13 C14 180.000 10.0 2 -4TR sp2_sp2_3 C11 C12 N3 C7 180.000 5.0 2 -4TR const_17 C12 C13 C14 C9 0.000 10.0 2 -4TR sp2_sp2_7 C7 N3 N6 C17 180.000 5.0 2 -4TR const_21 C15 N4 N5 C17 0.000 10.0 2 -4TR const_60 N6 C15 N4 N5 0.000 10.0 2 -4TR const_22 N6 C17 N5 N4 0.000 10.0 2 -4TR const_25 N5 C17 N6 N3 180.000 10.0 2 -4TR const_29 N4 C15 N6 N3 180.000 10.0 2 -4TR sp2_sp2_1 C2 C1 O3 S1 180.000 5.0 2 -4TR const_55 O3 C1 C6 BR 0.000 10.0 2 -4TR const_34 O3 C1 C2 C3 180.000 10.0 2 -4TR const_36 C1 C2 C3 C4 0.000 10.0 2 -4TR const_41 C2 C3 C4 C7 180.000 10.0 2 -4TR sp2_sp3_2 C3 C4 C7 N3 -90.000 10.0 6 -4TR const_46 C7 C4 C5 C6 180.000 10.0 2 -4TR const_49 C4 C5 C6 BR 180.000 10.0 2 +4TR sp2_sp3_1 O1 S1 O3 C1 90.000 20.0 3 +4TR sp3_sp3_1 HN11 N1 S1 O1 180.000 10.0 3 +4TR sp2_sp3_2 C12 N3 C7 C4 120.000 20.0 6 +4TR const_0 C11 C10 C9 C8 180.000 0.0 1 +4TR const_1 C13 C14 C9 C8 180.000 0.0 1 +4TR const_2 C9 C10 C11 C12 0.000 0.0 1 +4TR const_3 C10 C11 C12 N3 180.000 0.0 1 +4TR const_4 N3 C12 C13 C14 180.000 0.0 1 +4TR sp2_sp2_1 C11 C12 N3 C7 180.000 5.0 2 +4TR const_5 C12 C13 C14 C9 0.000 0.0 1 +4TR sp2_sp2_2 C7 N3 N6 C17 180.000 5.0 2 +4TR const_6 C15 N4 N5 C17 0.000 0.0 1 +4TR const_7 N6 C15 N4 N5 0.000 0.0 1 +4TR const_8 N6 C17 N5 N4 0.000 0.0 1 +4TR const_9 N5 C17 N6 N3 180.000 0.0 1 +4TR const_10 N4 C15 N6 N3 180.000 0.0 1 +4TR sp2_sp2_3 C2 C1 O3 S1 180.000 5.0 2 +4TR const_11 O3 C1 C6 BR 0.000 0.0 1 +4TR const_12 O3 C1 C2 C3 180.000 0.0 1 +4TR const_13 C1 C2 C3 C4 0.000 0.0 1 +4TR const_14 C2 C3 C4 C7 180.000 0.0 1 +4TR sp2_sp3_3 C3 C4 C7 N3 -90.000 20.0 6 +4TR const_15 C7 C4 C5 C6 180.000 0.0 1 +4TR const_16 C4 C5 C6 BR 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -230,67 +277,93 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -4TR chir_1 S1 O1 O2 O3 both +4TR chir_1 S1 O1 O2 O3 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -4TR plan-1 BR 0.020 -4TR plan-1 C1 0.020 -4TR plan-1 C2 0.020 -4TR plan-1 C3 0.020 -4TR plan-1 C4 0.020 -4TR plan-1 C5 0.020 -4TR plan-1 C6 0.020 -4TR plan-1 C7 0.020 -4TR plan-1 H2 0.020 -4TR plan-1 H3 0.020 -4TR plan-1 H5 0.020 -4TR plan-1 O3 0.020 -4TR plan-2 C10 0.020 -4TR plan-2 C11 0.020 -4TR plan-2 C12 0.020 -4TR plan-2 C13 0.020 -4TR plan-2 C14 0.020 -4TR plan-2 C8 0.020 -4TR plan-2 C9 0.020 -4TR plan-2 H10 0.020 -4TR plan-2 H11 0.020 -4TR plan-2 H13 0.020 -4TR plan-2 H14 0.020 -4TR plan-2 N3 0.020 -4TR plan-3 C15 0.020 -4TR plan-3 C17 0.020 -4TR plan-3 H15 0.020 -4TR plan-3 H17 0.020 -4TR plan-3 N3 0.020 -4TR plan-3 N4 0.020 -4TR plan-3 N5 0.020 -4TR plan-3 N6 0.020 -4TR plan-4 C12 0.020 -4TR plan-4 C7 0.020 -4TR plan-4 N3 0.020 -4TR plan-4 N6 0.020 +4TR plan-1 BR 0.020 +4TR plan-1 C1 0.020 +4TR plan-1 C2 0.020 +4TR plan-1 C3 0.020 +4TR plan-1 C4 0.020 +4TR plan-1 C5 0.020 +4TR plan-1 C6 0.020 +4TR plan-1 C7 0.020 +4TR plan-1 H2 0.020 +4TR plan-1 H3 0.020 +4TR plan-1 H5 0.020 +4TR plan-1 O3 0.020 +4TR plan-2 C10 0.020 +4TR plan-2 C11 0.020 +4TR plan-2 C12 0.020 +4TR plan-2 C13 0.020 +4TR plan-2 C14 0.020 +4TR plan-2 C8 0.020 +4TR plan-2 C9 0.020 +4TR plan-2 H10 0.020 +4TR plan-2 H11 0.020 +4TR plan-2 H13 0.020 +4TR plan-2 H14 0.020 +4TR plan-2 N3 0.020 +4TR plan-3 C15 0.020 +4TR plan-3 C17 0.020 +4TR plan-3 H15 0.020 +4TR plan-3 H17 0.020 +4TR plan-3 N3 0.020 +4TR plan-3 N4 0.020 +4TR plan-3 N5 0.020 +4TR plan-3 N6 0.020 +4TR plan-4 C12 0.020 +4TR plan-4 C7 0.020 +4TR plan-4 N3 0.020 +4TR plan-4 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +4TR ring-1 C1 YES +4TR ring-1 C2 YES +4TR ring-1 C3 YES +4TR ring-1 C4 YES +4TR ring-1 C5 YES +4TR ring-1 C6 YES +4TR ring-2 C9 YES +4TR ring-2 C10 YES +4TR ring-2 C11 YES +4TR ring-2 C12 YES +4TR ring-2 C13 YES +4TR ring-2 C14 YES +4TR ring-3 N4 YES +4TR ring-3 N5 YES +4TR ring-3 C17 YES +4TR ring-3 N6 YES +4TR ring-3 C15 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -4TR SMILES ACDLabs 10.04 O=S(=O)(Oc1ccc(cc1Br)CN(n2cnnc2)c3ccc(C#N)cc3)N -4TR SMILES_CANONICAL CACTVS 3.341 N[S](=O)(=O)Oc1ccc(CN(n2cnnc2)c3ccc(cc3)C#N)cc1Br -4TR SMILES CACTVS 3.341 N[S](=O)(=O)Oc1ccc(CN(n2cnnc2)c3ccc(cc3)C#N)cc1Br -4TR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C#N)N(Cc2ccc(c(c2)Br)OS(=O)(=O)N)n3cnnc3 -4TR SMILES "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C#N)N(Cc2ccc(c(c2)Br)OS(=O)(=O)N)n3cnnc3 -4TR InChI InChI 1.03 InChI=1S/C16H13BrN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25) -4TR InChIKey InChI 1.03 GHDKYBCUDPSXGJ-UHFFFAOYSA-N +4TR SMILES ACDLabs 10.04 "O=S(=O)(Oc1ccc(cc1Br)CN(n2cnnc2)c3ccc(C#N)cc3)N" +4TR SMILES_CANONICAL CACTVS 3.341 "N[S](=O)(=O)Oc1ccc(CN(n2cnnc2)c3ccc(cc3)C#N)cc1Br" +4TR SMILES CACTVS 3.341 "N[S](=O)(=O)Oc1ccc(CN(n2cnnc2)c3ccc(cc3)C#N)cc1Br" +4TR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C#N)N(Cc2ccc(c(c2)Br)OS(=O)(=O)N)n3cnnc3" +4TR SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C#N)N(Cc2ccc(c(c2)Br)OS(=O)(=O)N)n3cnnc3" +4TR InChI InChI 1.03 "InChI=1S/C16H13BrN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)" +4TR InChIKey InChI 1.03 GHDKYBCUDPSXGJ-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -4TR acedrg 243 "dictionary generator" -4TR acedrg_database 11 "data source" -4TR rdkit 2017.03.2 "Chemoinformatics tool" -4TR refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4TR acedrg 326 "dictionary generator" +4TR acedrg_database 12 "data source" +4TR rdkit 2023.03.3 "Chemoinformatics tool" +4TR servalcat 0.4.120 'optimization tool' diff --git a/4/4TZ.cif b/4/4TZ.cif index a911d9cc9..06b0e5ab1 100644 --- a/4/4TZ.cif +++ b/4/4TZ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,111 +7,158 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -4TZ 4TZ "4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL)AMINO]METHYL}PHENYL SULFAMATE" NON-POLYMER 40 26 . -# +4TZ 4TZ "4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL)AMINO]METHYL}PHENYL SULFAMATE" NON-POLYMER 40 26 . + data_comp_4TZ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -4TZ S2 S S3 0 23.065 26.797 20.867 -4TZ O1 O O 0 23.737 25.566 21.046 -4TZ O2 O O 0 23.372 27.888 21.713 -4TZ O3 O O2 0 23.391 27.248 19.365 -4TZ N1 N NT2 0 21.484 26.544 20.871 -4TZ N2 N N 0 22.883 33.599 18.297 -4TZ N3 N NT 0 23.822 34.417 17.640 -4TZ N4 N NRD5 0 25.512 35.049 16.447 -4TZ N5 N NRD5 0 24.849 36.184 16.931 -4TZ N6 N NSP 0 21.446 34.627 24.869 -4TZ C1 C CR15 0 24.872 33.999 16.890 -4TZ C2 C CR15 0 23.835 35.773 17.646 -4TZ C3 C CR6 0 22.590 33.812 19.684 -4TZ C4 C CR16 0 21.349 34.337 20.064 -4TZ C5 C CR16 0 21.069 34.542 21.400 -4TZ C6 C CR6 0 22.020 34.229 22.372 -4TZ C7 C CR16 0 23.258 33.707 21.994 -4TZ C8 C CR16 0 23.544 33.499 20.659 -4TZ C9 C CSP 0 21.724 34.446 23.766 -4TZ C10 C CH2 0 22.181 32.530 17.583 -4TZ C11 C CR6 0 22.502 31.132 18.058 -4TZ C12 C CR16 0 23.812 30.746 18.322 -4TZ C13 C CR16 0 24.114 29.461 18.756 -4TZ C14 C CR6 0 23.086 28.566 18.921 -4TZ C15 C CR16 0 21.779 28.901 18.670 -4TZ C16 C CR16 0 21.495 30.190 18.237 -4TZ HN11 H H 0 21.180 26.272 20.105 -4TZ HN12 H H 0 21.212 26.092 21.559 -4TZ H1 H H 0 25.104 33.102 16.713 -4TZ H2 H H 0 23.217 36.330 18.093 -4TZ H4 H H 0 20.707 34.548 19.410 -4TZ H5 H H 0 20.233 34.895 21.650 -4TZ H7 H H 0 23.903 33.494 22.645 -4TZ H8 H H 0 24.379 33.147 20.405 -4TZ H101 H H 0 22.399 32.594 16.629 -4TZ H102 H H 0 21.216 32.680 17.675 -4TZ H12 H H 0 24.512 31.366 18.207 -4TZ H13 H H 0 25.006 29.214 18.933 -4TZ H15 H H 0 21.086 28.273 18.788 -4TZ H16 H H 0 20.599 30.429 18.062 +4TZ S2 S2 S S3 0 23.983 26.538 20.694 +4TZ O1 O1 O O 0 24.915 25.478 20.633 +4TZ O2 O2 O O 0 23.874 27.318 21.867 +4TZ O3 O3 O O 0 24.440 27.510 19.493 +4TZ N1 N1 N N32 0 22.537 25.970 20.300 +4TZ N2 N2 N NH0 0 22.738 33.623 18.386 +4TZ N3 N3 N NH0 0 23.814 34.426 17.976 +4TZ N4 N4 N N20 0 25.617 35.137 16.946 +4TZ N5 N5 N N20 0 25.072 36.196 17.666 +4TZ N6 N6 N NSP 0 19.528 34.979 24.299 +4TZ C1 C1 C CR15 0 24.843 34.110 17.118 +4TZ C2 C2 C CR15 0 23.995 35.762 18.245 +4TZ C3 C3 C CR6 0 22.021 33.965 19.625 +4TZ C4 C4 C CR16 0 20.611 33.837 19.751 +4TZ C5 C5 C CR16 0 19.982 34.129 20.940 +4TZ C6 C6 C CR6 0 20.723 34.472 22.066 +4TZ C7 C7 C CR16 0 22.108 34.540 21.982 +4TZ C8 C8 C CR16 0 22.753 34.259 20.798 +4TZ C9 C9 C CSP 0 20.057 34.755 23.311 +4TZ C10 C10 C CH2 0 22.332 32.458 17.569 +4TZ C11 C11 C CR6 0 22.858 31.145 18.104 +4TZ C12 C12 C CR16 0 23.987 30.548 17.564 +4TZ C13 C13 C CR16 0 24.473 29.346 18.052 +4TZ C14 C14 C CR6 0 23.821 28.743 19.097 +4TZ C15 C15 C CR16 0 22.698 29.301 19.661 +4TZ C16 C16 C CR16 0 22.226 30.502 19.158 +4TZ HN11 HN11 H H 0 21.904 26.541 20.388 +4TZ HN12 HN12 H H 0 22.534 25.548 19.554 +4TZ H1 H1 H H 0 24.994 33.255 16.748 +4TZ H2 H2 H H 0 23.435 36.280 18.801 +4TZ H4 H4 H H 0 20.087 33.631 18.996 +4TZ H5 H5 H H 0 19.041 34.081 20.990 +4TZ H7 H7 H H 0 22.617 34.772 22.743 +4TZ H8 H8 H H 0 23.692 34.320 20.756 +4TZ H101 H101 H H 0 22.657 32.584 16.649 +4TZ H102 H102 H H 0 21.353 32.414 17.523 +4TZ H12 H12 H H 0 24.434 30.965 16.845 +4TZ H13 H13 H H 0 25.241 28.955 17.673 +4TZ H15 H15 H H 0 22.254 28.884 20.378 +4TZ H16 H16 H H 0 21.457 30.891 19.543 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4TZ S2 S(OC[6a])(NHH)(O)2 +4TZ O1 O(SNOO) +4TZ O2 O(SNOO) +4TZ O3 O(C[6a]C[6a]2)(SNOO) +4TZ N1 N(SO3)(H)2 +4TZ N2 N(C[6a]C[6a]2)(N[5a]C[5a]2)(CC[6a]HH) +4TZ N3 N[5a](C[5a]N[5a]H)2(NC[6a]C) +4TZ N4 N[5a](C[5a]N[5a]H)(N[5a]C[5a]){1|H<1>,1|N<3>} +4TZ N5 N[5a](C[5a]N[5a]H)(N[5a]C[5a]){1|H<1>,1|N<3>} +4TZ N6 N(CC[6a]) +4TZ C1 C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|H<1>} +4TZ C2 C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|H<1>} +4TZ C3 C[6a](C[6a]C[6a]H)2(NN[5a]C){1|C<3>,2|H<1>} +4TZ C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +4TZ C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +4TZ C6 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +4TZ C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +4TZ C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +4TZ C9 C(C[6a]C[6a]2)(N) +4TZ C10 C(C[6a]C[6a]2)(NC[6a]N[5a])(H)2 +4TZ C11 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +4TZ C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +4TZ C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +4TZ C14 C[6a](C[6a]C[6a]H)2(OS){1|C<3>,2|H<1>} +4TZ C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +4TZ C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +4TZ HN11 H(NHS) +4TZ HN12 H(NHS) +4TZ H1 H(C[5a]N[5a]2) +4TZ H2 H(C[5a]N[5a]2) +4TZ H4 H(C[6a]C[6a]2) +4TZ H5 H(C[6a]C[6a]2) +4TZ H7 H(C[6a]C[6a]2) +4TZ H8 H(C[6a]C[6a]2) +4TZ H101 H(CC[6a]HN) +4TZ H102 H(CC[6a]HN) +4TZ H12 H(C[6a]C[6a]2) +4TZ H13 H(C[6a]C[6a]2) +4TZ H15 H(C[6a]C[6a]2) +4TZ H16 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -4TZ S2 O1 DOUBLE n 1.414 0.0100 1.414 0.0100 -4TZ S2 O2 DOUBLE n 1.414 0.0100 1.414 0.0100 -4TZ S2 O3 SINGLE n 1.597 0.0200 1.597 0.0200 -4TZ S2 N1 SINGLE n 1.601 0.0186 1.601 0.0186 -4TZ O3 C14 SINGLE n 1.422 0.0152 1.422 0.0152 -4TZ N2 N3 SINGLE n 1.407 0.0100 1.407 0.0100 -4TZ N2 C3 SINGLE n 1.432 0.0143 1.432 0.0143 -4TZ N2 C10 SINGLE n 1.463 0.0100 1.463 0.0100 -4TZ N3 C1 SINGLE y 1.365 0.0136 1.365 0.0136 -4TZ N3 C2 SINGLE y 1.365 0.0136 1.365 0.0136 -4TZ N4 N5 SINGLE y 1.395 0.0100 1.395 0.0100 -4TZ N4 C1 DOUBLE y 1.305 0.0100 1.305 0.0100 -4TZ N5 C2 DOUBLE y 1.305 0.0100 1.305 0.0100 -4TZ N6 C9 TRIPLE n 1.149 0.0200 1.149 0.0200 -4TZ C3 C4 DOUBLE y 1.395 0.0124 1.395 0.0124 -4TZ C3 C8 SINGLE y 1.395 0.0124 1.395 0.0124 -4TZ C4 C5 SINGLE y 1.377 0.0100 1.377 0.0100 -4TZ C5 C6 DOUBLE y 1.392 0.0100 1.392 0.0100 -4TZ C6 C7 SINGLE y 1.392 0.0100 1.392 0.0100 -4TZ C6 C9 SINGLE n 1.441 0.0112 1.441 0.0112 -4TZ C7 C8 DOUBLE y 1.377 0.0100 1.377 0.0100 -4TZ C10 C11 SINGLE n 1.509 0.0100 1.509 0.0100 -4TZ C11 C12 DOUBLE y 1.387 0.0100 1.387 0.0100 -4TZ C11 C16 SINGLE y 1.387 0.0100 1.387 0.0100 -4TZ C12 C13 SINGLE y 1.385 0.0100 1.385 0.0100 -4TZ C13 C14 DOUBLE y 1.367 0.0127 1.367 0.0127 -4TZ C14 C15 SINGLE y 1.367 0.0127 1.367 0.0127 -4TZ C15 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 -4TZ N1 HN11 SINGLE n 1.036 0.0160 0.867 0.0200 -4TZ N1 HN12 SINGLE n 1.036 0.0160 0.867 0.0200 -4TZ C1 H1 SINGLE n 1.082 0.0130 0.944 0.0200 -4TZ C2 H2 SINGLE n 1.082 0.0130 0.944 0.0200 -4TZ C4 H4 SINGLE n 1.082 0.0130 0.941 0.0138 -4TZ C5 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -4TZ C7 H7 SINGLE n 1.082 0.0130 0.941 0.0168 -4TZ C8 H8 SINGLE n 1.082 0.0130 0.941 0.0138 -4TZ C10 H101 SINGLE n 1.089 0.0100 0.981 0.0161 -4TZ C10 H102 SINGLE n 1.089 0.0100 0.981 0.0161 -4TZ C12 H12 SINGLE n 1.082 0.0130 0.943 0.0173 -4TZ C13 H13 SINGLE n 1.082 0.0130 0.943 0.0169 -4TZ C15 H15 SINGLE n 1.082 0.0130 0.943 0.0169 -4TZ C16 H16 SINGLE n 1.082 0.0130 0.943 0.0173 +4TZ S2 O1 DOUBLE n 1.413 0.0100 1.413 0.0100 +4TZ S2 O2 DOUBLE n 1.413 0.0100 1.413 0.0100 +4TZ S2 O3 SINGLE n 1.597 0.0200 1.597 0.0200 +4TZ S2 N1 SINGLE n 1.601 0.0173 1.601 0.0173 +4TZ O3 C14 SINGLE n 1.424 0.0142 1.424 0.0142 +4TZ N2 N3 SINGLE n 1.388 0.0102 1.388 0.0102 +4TZ N2 C3 SINGLE n 1.429 0.0167 1.429 0.0167 +4TZ N2 C10 SINGLE n 1.466 0.0113 1.466 0.0113 +4TZ N3 C1 SINGLE y 1.361 0.0166 1.361 0.0166 +4TZ N3 C2 SINGLE y 1.361 0.0166 1.361 0.0166 +4TZ N4 N5 SINGLE y 1.394 0.0100 1.394 0.0100 +4TZ N4 C1 DOUBLE y 1.298 0.0114 1.298 0.0114 +4TZ N5 C2 DOUBLE y 1.298 0.0114 1.298 0.0114 +4TZ N6 C9 TRIPLE n 1.143 0.0104 1.143 0.0104 +4TZ C3 C4 DOUBLE y 1.399 0.0177 1.399 0.0177 +4TZ C3 C8 SINGLE y 1.399 0.0177 1.399 0.0177 +4TZ C4 C5 SINGLE y 1.377 0.0100 1.377 0.0100 +4TZ C5 C6 DOUBLE y 1.392 0.0100 1.392 0.0100 +4TZ C6 C7 SINGLE y 1.392 0.0100 1.392 0.0100 +4TZ C6 C9 SINGLE n 1.440 0.0107 1.440 0.0107 +4TZ C7 C8 DOUBLE y 1.377 0.0100 1.377 0.0100 +4TZ C10 C11 SINGLE n 1.510 0.0100 1.510 0.0100 +4TZ C11 C12 DOUBLE y 1.387 0.0112 1.387 0.0112 +4TZ C11 C16 SINGLE y 1.387 0.0112 1.387 0.0112 +4TZ C12 C13 SINGLE y 1.385 0.0100 1.385 0.0100 +4TZ C13 C14 DOUBLE y 1.371 0.0100 1.371 0.0100 +4TZ C14 C15 SINGLE y 1.371 0.0100 1.371 0.0100 +4TZ C15 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 +4TZ N1 HN11 SINGLE n 1.018 0.0520 0.858 0.0200 +4TZ N1 HN12 SINGLE n 1.018 0.0520 0.858 0.0200 +4TZ C1 H1 SINGLE n 1.085 0.0150 0.944 0.0118 +4TZ C2 H2 SINGLE n 1.085 0.0150 0.944 0.0118 +4TZ C4 H4 SINGLE n 1.085 0.0150 0.942 0.0140 +4TZ C5 H5 SINGLE n 1.085 0.0150 0.944 0.0152 +4TZ C7 H7 SINGLE n 1.085 0.0150 0.944 0.0152 +4TZ C8 H8 SINGLE n 1.085 0.0150 0.942 0.0140 +4TZ C10 H101 SINGLE n 1.092 0.0100 0.984 0.0175 +4TZ C10 H102 SINGLE n 1.092 0.0100 0.984 0.0175 +4TZ C12 H12 SINGLE n 1.085 0.0150 0.944 0.0143 +4TZ C13 H13 SINGLE n 1.085 0.0150 0.942 0.0174 +4TZ C15 H15 SINGLE n 1.085 0.0150 0.942 0.0174 +4TZ C16 H16 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -120,73 +166,74 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -4TZ O1 S2 O2 119.897 1.50 -4TZ O1 S2 O3 106.358 2.60 -4TZ O1 S2 N1 109.712 1.50 -4TZ O2 S2 O3 106.358 2.60 -4TZ O2 S2 N1 109.712 1.50 -4TZ O3 S2 N1 104.512 2.36 -4TZ S2 O3 C14 119.564 1.78 -4TZ S2 N1 HN11 113.192 3.00 -4TZ S2 N1 HN12 113.192 3.00 -4TZ HN11 N1 HN12 115.347 3.00 -4TZ N3 N2 C3 120.511 3.00 -4TZ N3 N2 C10 120.511 3.00 -4TZ C3 N2 C10 118.978 1.78 -4TZ N2 N3 C1 109.471 3.00 -4TZ N2 N3 C2 109.471 3.00 -4TZ C1 N3 C2 108.641 1.96 -4TZ N5 N4 C1 107.119 1.50 -4TZ N4 N5 C2 107.119 1.50 -4TZ N3 C1 N4 111.378 1.94 -4TZ N3 C1 H1 123.949 2.19 -4TZ N4 C1 H1 124.673 1.50 -4TZ N3 C2 N5 111.378 1.94 -4TZ N3 C2 H2 123.949 2.19 -4TZ N5 C2 H2 124.673 1.50 -4TZ N2 C3 C4 119.929 1.50 -4TZ N2 C3 C8 119.929 1.50 -4TZ C4 C3 C8 120.141 2.01 -4TZ C3 C4 C5 119.902 1.50 -4TZ C3 C4 H4 120.017 1.50 -4TZ C5 C4 H4 120.081 1.50 -4TZ C4 C5 C6 120.070 1.50 -4TZ C4 C5 H5 119.584 1.50 -4TZ C6 C5 H5 120.346 1.50 -4TZ C5 C6 C7 119.914 1.50 -4TZ C5 C6 C9 120.043 1.50 -4TZ C7 C6 C9 120.043 1.50 -4TZ C6 C7 C8 120.070 1.50 -4TZ C6 C7 H7 120.346 1.50 -4TZ C8 C7 H7 119.584 1.50 -4TZ C3 C8 C7 119.902 1.50 -4TZ C3 C8 H8 120.017 1.50 -4TZ C7 C8 H8 120.081 1.50 -4TZ N6 C9 C6 177.968 1.50 -4TZ N2 C10 C11 114.570 1.50 -4TZ N2 C10 H101 108.847 1.50 -4TZ N2 C10 H102 108.847 1.50 -4TZ C11 C10 H101 109.005 1.50 -4TZ C11 C10 H102 109.005 1.50 -4TZ H101 C10 H102 107.838 1.50 -4TZ C10 C11 C12 120.833 1.50 -4TZ C10 C11 C16 120.833 1.50 -4TZ C12 C11 C16 118.334 1.50 -4TZ C11 C12 C13 121.290 1.50 -4TZ C11 C12 H12 119.470 1.50 -4TZ C13 C12 H12 119.241 1.50 -4TZ C12 C13 C14 118.442 1.50 -4TZ C12 C13 H13 120.534 1.50 -4TZ C14 C13 H13 121.024 1.50 -4TZ O3 C14 C13 118.899 1.80 -4TZ O3 C14 C15 118.899 1.80 -4TZ C13 C14 C15 122.202 1.50 -4TZ C14 C15 C16 118.442 1.50 -4TZ C14 C15 H15 121.024 1.50 -4TZ C16 C15 H15 120.534 1.50 -4TZ C11 C16 C15 121.290 1.50 -4TZ C11 C16 H16 119.470 1.50 -4TZ C15 C16 H16 119.241 1.50 +4TZ O1 S2 O2 120.547 1.50 +4TZ O1 S2 O3 106.024 3.00 +4TZ O1 S2 N1 109.314 1.50 +4TZ O2 S2 O3 106.024 3.00 +4TZ O2 S2 N1 109.314 1.50 +4TZ O3 S2 N1 105.582 3.00 +4TZ S2 O3 C14 121.464 1.83 +4TZ S2 N1 HN11 113.039 3.00 +4TZ S2 N1 HN12 113.039 3.00 +4TZ HN11 N1 HN12 114.441 3.00 +4TZ N3 N2 C3 118.443 1.50 +4TZ N3 N2 C10 121.547 3.00 +4TZ C3 N2 C10 120.010 3.00 +4TZ N2 N3 C1 126.865 3.00 +4TZ N2 N3 C2 126.865 3.00 +4TZ C1 N3 C2 106.270 1.50 +4TZ N5 N4 C1 107.153 1.50 +4TZ N4 N5 C2 107.153 1.50 +4TZ N3 C1 N4 109.712 1.50 +4TZ N3 C1 H1 124.709 1.50 +4TZ N4 C1 H1 125.578 1.54 +4TZ N3 C2 N5 109.712 1.50 +4TZ N3 C2 H2 124.709 1.50 +4TZ N5 C2 H2 125.578 1.54 +4TZ N2 C3 C4 120.055 1.65 +4TZ N2 C3 C8 120.055 1.65 +4TZ C4 C3 C8 119.889 3.00 +4TZ C3 C4 C5 119.846 1.50 +4TZ C3 C4 H4 120.044 1.50 +4TZ C5 C4 H4 120.110 1.50 +4TZ C4 C5 C6 120.288 1.50 +4TZ C4 C5 H5 119.496 1.50 +4TZ C6 C5 H5 120.217 1.50 +4TZ C5 C6 C7 119.844 1.50 +4TZ C5 C6 C9 120.078 1.50 +4TZ C7 C6 C9 120.078 1.50 +4TZ C6 C7 C8 120.288 1.50 +4TZ C6 C7 H7 120.217 1.50 +4TZ C8 C7 H7 119.496 1.50 +4TZ C3 C8 C7 119.846 1.50 +4TZ C3 C8 H8 120.044 1.50 +4TZ C7 C8 H8 120.110 1.50 +4TZ N6 C9 C6 180.000 3.00 +4TZ N2 C10 C11 113.905 2.15 +4TZ N2 C10 H101 108.796 1.50 +4TZ N2 C10 H102 108.796 1.50 +4TZ C11 C10 H101 109.011 1.50 +4TZ C11 C10 H102 109.011 1.50 +4TZ H101 C10 H102 107.846 1.50 +4TZ C10 C11 C12 120.835 2.06 +4TZ C10 C11 C16 120.835 2.06 +4TZ C12 C11 C16 118.329 1.50 +4TZ C11 C12 C13 121.320 1.50 +4TZ C11 C12 H12 119.463 1.50 +4TZ C13 C12 H12 119.217 1.50 +4TZ C12 C13 C14 118.445 1.50 +4TZ C12 C13 H13 120.520 1.50 +4TZ C14 C13 H13 121.034 1.50 +4TZ O3 C14 C13 118.930 3.00 +4TZ O3 C14 C15 118.930 3.00 +4TZ C13 C14 C15 122.140 1.50 +4TZ C14 C15 C16 118.445 1.50 +4TZ C14 C15 H15 121.034 1.50 +4TZ C16 C15 H15 120.520 1.50 +4TZ C11 C16 C15 121.320 1.50 +4TZ C11 C16 H16 119.463 1.50 +4TZ C15 C16 H16 119.217 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -197,31 +244,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -4TZ sp3_sp3_1 O1 S2 O3 C14 90.000 10.0 3 -4TZ sp3_sp3_4 HN11 N1 S2 O1 180.000 10.0 3 -4TZ const_32 N2 C3 C4 C5 180.000 10.0 2 -4TZ const_56 N2 C3 C8 C7 180.000 10.0 2 -4TZ const_34 C3 C4 C5 C6 0.000 10.0 2 -4TZ const_39 C4 C5 C6 C9 180.000 10.0 2 -4TZ const_44 C9 C6 C7 C8 180.000 10.0 2 -4TZ other_tor_1 N6 C9 C6 C5 90.000 10.0 1 -4TZ const_46 C6 C7 C8 C3 0.000 10.0 2 -4TZ sp2_sp3_8 C12 C11 C10 N2 -90.000 10.0 6 -4TZ const_sp2_sp2_3 C10 C11 C12 C13 180.000 5.0 2 -4TZ const_60 C10 C11 C16 C15 180.000 10.0 2 -4TZ const_sp2_sp2_5 C11 C12 C13 C14 0.000 5.0 2 -4TZ const_10 C12 C13 C14 O3 180.000 10.0 2 -4TZ const_15 O3 C14 C15 C16 180.000 10.0 2 -4TZ const_17 C14 C15 C16 C11 0.000 10.0 2 -4TZ sp2_sp2_1 C13 C14 O3 S2 180.000 5.0 2 -4TZ sp2_sp2_7 C4 C3 N2 C10 180.000 5.0 2 -4TZ sp2_sp3_2 N3 N2 C10 C11 120.000 10.0 6 -4TZ sp2_sp2_3 C10 N2 N3 C1 180.000 5.0 2 -4TZ const_22 N4 C1 N3 N2 180.000 10.0 2 -4TZ const_51 N5 C2 N3 N2 180.000 10.0 2 -4TZ const_25 N3 C1 N4 N5 0.000 10.0 2 -4TZ const_27 C1 N4 N5 C2 0.000 10.0 2 -4TZ const_28 N3 C2 N5 N4 0.000 10.0 2 +4TZ sp2_sp3_1 O1 S2 O3 C14 90.000 20.0 3 +4TZ sp3_sp3_1 HN11 N1 S2 O1 180.000 10.0 3 +4TZ const_0 N2 C3 C4 C5 180.000 0.0 1 +4TZ const_1 N2 C3 C8 C7 180.000 0.0 1 +4TZ const_2 C3 C4 C5 C6 0.000 0.0 1 +4TZ const_3 C4 C5 C6 C9 180.000 0.0 1 +4TZ const_4 C9 C6 C7 C8 180.000 0.0 1 +4TZ const_5 C6 C7 C8 C3 0.000 0.0 1 +4TZ sp2_sp3_2 C12 C11 C10 N2 -90.000 20.0 6 +4TZ const_6 C10 C11 C12 C13 180.000 0.0 1 +4TZ const_7 C10 C11 C16 C15 180.000 0.0 1 +4TZ const_8 C11 C12 C13 C14 0.000 0.0 1 +4TZ const_9 C12 C13 C14 O3 180.000 0.0 1 +4TZ const_10 O3 C14 C15 C16 180.000 0.0 1 +4TZ const_11 C14 C15 C16 C11 0.000 0.0 1 +4TZ sp2_sp2_1 C13 C14 O3 S2 180.000 5.0 2 +4TZ sp2_sp2_2 C4 C3 N2 C10 180.000 5.0 2 +4TZ sp2_sp3_3 N3 N2 C10 C11 120.000 20.0 6 +4TZ sp2_sp2_3 C10 N2 N3 C1 180.000 5.0 2 +4TZ const_12 N4 C1 N3 N2 180.000 0.0 1 +4TZ const_13 N5 C2 N3 N2 180.000 0.0 1 +4TZ const_14 N3 C1 N4 N5 0.000 0.0 1 +4TZ const_15 C1 N4 N5 C2 0.000 0.0 1 +4TZ const_16 N3 C2 N5 N4 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -230,67 +277,93 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -4TZ chir_1 S2 O1 O2 O3 both +4TZ chir_1 S2 O1 O2 O3 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -4TZ plan-1 C1 0.020 -4TZ plan-1 C2 0.020 -4TZ plan-1 H1 0.020 -4TZ plan-1 H2 0.020 -4TZ plan-1 N2 0.020 -4TZ plan-1 N3 0.020 -4TZ plan-1 N4 0.020 -4TZ plan-1 N5 0.020 -4TZ plan-2 C3 0.020 -4TZ plan-2 C4 0.020 -4TZ plan-2 C5 0.020 -4TZ plan-2 C6 0.020 -4TZ plan-2 C7 0.020 -4TZ plan-2 C8 0.020 -4TZ plan-2 C9 0.020 -4TZ plan-2 H4 0.020 -4TZ plan-2 H5 0.020 -4TZ plan-2 H7 0.020 -4TZ plan-2 H8 0.020 -4TZ plan-2 N2 0.020 -4TZ plan-3 C10 0.020 -4TZ plan-3 C11 0.020 -4TZ plan-3 C12 0.020 -4TZ plan-3 C13 0.020 -4TZ plan-3 C14 0.020 -4TZ plan-3 C15 0.020 -4TZ plan-3 C16 0.020 -4TZ plan-3 H12 0.020 -4TZ plan-3 H13 0.020 -4TZ plan-3 H15 0.020 -4TZ plan-3 H16 0.020 -4TZ plan-3 O3 0.020 -4TZ plan-4 C10 0.020 -4TZ plan-4 C3 0.020 -4TZ plan-4 N2 0.020 -4TZ plan-4 N3 0.020 +4TZ plan-1 C1 0.020 +4TZ plan-1 C2 0.020 +4TZ plan-1 H1 0.020 +4TZ plan-1 H2 0.020 +4TZ plan-1 N2 0.020 +4TZ plan-1 N3 0.020 +4TZ plan-1 N4 0.020 +4TZ plan-1 N5 0.020 +4TZ plan-2 C3 0.020 +4TZ plan-2 C4 0.020 +4TZ plan-2 C5 0.020 +4TZ plan-2 C6 0.020 +4TZ plan-2 C7 0.020 +4TZ plan-2 C8 0.020 +4TZ plan-2 C9 0.020 +4TZ plan-2 H4 0.020 +4TZ plan-2 H5 0.020 +4TZ plan-2 H7 0.020 +4TZ plan-2 H8 0.020 +4TZ plan-2 N2 0.020 +4TZ plan-3 C10 0.020 +4TZ plan-3 C11 0.020 +4TZ plan-3 C12 0.020 +4TZ plan-3 C13 0.020 +4TZ plan-3 C14 0.020 +4TZ plan-3 C15 0.020 +4TZ plan-3 C16 0.020 +4TZ plan-3 H12 0.020 +4TZ plan-3 H13 0.020 +4TZ plan-3 H15 0.020 +4TZ plan-3 H16 0.020 +4TZ plan-3 O3 0.020 +4TZ plan-4 C10 0.020 +4TZ plan-4 C3 0.020 +4TZ plan-4 N2 0.020 +4TZ plan-4 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +4TZ ring-1 N3 YES +4TZ ring-1 N4 YES +4TZ ring-1 N5 YES +4TZ ring-1 C1 YES +4TZ ring-1 C2 YES +4TZ ring-2 C3 YES +4TZ ring-2 C4 YES +4TZ ring-2 C5 YES +4TZ ring-2 C6 YES +4TZ ring-2 C7 YES +4TZ ring-2 C8 YES +4TZ ring-3 C11 YES +4TZ ring-3 C12 YES +4TZ ring-3 C13 YES +4TZ ring-3 C14 YES +4TZ ring-3 C15 YES +4TZ ring-3 C16 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -4TZ SMILES ACDLabs 10.04 O=S(=O)(Oc1ccc(cc1)CN(n2cnnc2)c3ccc(C#N)cc3)N -4TZ SMILES_CANONICAL CACTVS 3.341 N[S](=O)(=O)Oc1ccc(CN(n2cnnc2)c3ccc(cc3)C#N)cc1 -4TZ SMILES CACTVS 3.341 N[S](=O)(=O)Oc1ccc(CN(n2cnnc2)c3ccc(cc3)C#N)cc1 -4TZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CN(c2ccc(cc2)C#N)n3cnnc3)OS(=O)(=O)N -4TZ SMILES "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CN(c2ccc(cc2)C#N)n3cnnc3)OS(=O)(=O)N -4TZ InChI InChI 1.03 InChI=1S/C16H14N6O3S/c17-9-13-1-5-15(6-2-13)22(21-11-19-20-12-21)10-14-3-7-16(8-4-14)25-26(18,23)24/h1-8,11-12H,10H2,(H2,18,23,24) -4TZ InChIKey InChI 1.03 WEXGHQDVDVWOIU-UHFFFAOYSA-N +4TZ SMILES ACDLabs 10.04 "O=S(=O)(Oc1ccc(cc1)CN(n2cnnc2)c3ccc(C#N)cc3)N" +4TZ SMILES_CANONICAL CACTVS 3.341 "N[S](=O)(=O)Oc1ccc(CN(n2cnnc2)c3ccc(cc3)C#N)cc1" +4TZ SMILES CACTVS 3.341 "N[S](=O)(=O)Oc1ccc(CN(n2cnnc2)c3ccc(cc3)C#N)cc1" +4TZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CN(c2ccc(cc2)C#N)n3cnnc3)OS(=O)(=O)N" +4TZ SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CN(c2ccc(cc2)C#N)n3cnnc3)OS(=O)(=O)N" +4TZ InChI InChI 1.03 "InChI=1S/C16H14N6O3S/c17-9-13-1-5-15(6-2-13)22(21-11-19-20-12-21)10-14-3-7-16(8-4-14)25-26(18,23)24/h1-8,11-12H,10H2,(H2,18,23,24)" +4TZ InChIKey InChI 1.03 WEXGHQDVDVWOIU-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -4TZ acedrg 243 "dictionary generator" -4TZ acedrg_database 11 "data source" -4TZ rdkit 2017.03.2 "Chemoinformatics tool" -4TZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4TZ acedrg 326 "dictionary generator" +4TZ acedrg_database 12 "data source" +4TZ rdkit 2023.03.3 "Chemoinformatics tool" +4TZ servalcat 0.4.120 'optimization tool' diff --git a/4/4U9.cif b/4/4U9.cif index 7e8d5d97a..e8a3e58d5 100644 --- a/4/4U9.cif +++ b/4/4U9.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,118 +7,168 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -4U9 4U9 5-[4-bromo-2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]-2-{[4-(trifluoromethyl)phenyl]ethynyl}pyridine NON-POLYMER 43 32 . -# +4U9 4U9 "5-[4-bromo-2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]-2-{[4-(trifluoromethyl)phenyl]ethynyl}pyridine" NON-POLYMER 43 32 . + data_comp_4U9 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -4U9 C7 C CSP 0 16.721 16.700 25.818 -4U9 C6 C CR6 0 16.216 16.541 27.152 -4U9 C1 C CR5 0 13.370 15.190 32.631 -4U9 N1 N NR5 0 13.579 15.202 31.292 -4U9 C5 C CR16 0 15.320 15.136 28.759 -4U9 C4 C CR6 0 15.236 16.167 29.697 -4U9 BR1 BR BR 0 16.640 17.421 32.659 -4U9 C3 C CR5 0 15.149 16.368 32.258 -4U9 C2 C CR5 0 14.702 15.936 31.040 -4U9 CL1 CL CL 0 14.097 13.250 34.924 -4U9 C23 C CR6 0 12.499 13.636 34.381 -4U9 C22 C CR16 0 11.435 13.020 35.030 -4U9 C21 C CR16 0 10.142 13.297 34.627 -4U9 C20 C CR16 0 9.892 14.180 33.585 -4U9 C19 C CR6 0 10.953 14.789 32.944 -4U9 F4 F F 0 10.689 15.649 31.929 -4U9 C18 C CR6 0 12.265 14.529 33.328 -4U9 N2 N NRD5 0 14.308 15.907 33.241 -4U9 C17 C CR16 0 15.667 17.428 29.297 -4U9 C16 C CR16 0 16.164 17.625 28.021 -4U9 N3 N NRD6 0 15.797 15.305 27.515 -4U9 C8 C CSP 0 17.116 16.891 24.704 -4U9 C9 C CR6 0 17.634 17.095 23.379 -4U9 C15 C CR16 0 17.585 16.074 22.428 -4U9 C14 C CR16 0 18.078 16.262 21.160 -4U9 C12 C CR6 0 18.633 17.485 20.800 -4U9 C13 C CT 0 19.177 17.693 19.420 -4U9 F3 F F 0 20.481 17.452 19.344 -4U9 F2 F F 0 19.011 18.935 18.975 -4U9 F1 F F 0 18.610 16.912 18.503 -4U9 C11 C CR16 0 18.696 18.512 21.733 -4U9 C10 C CR16 0 18.197 18.318 23.011 -4U9 H1 H H 0 13.081 14.803 30.689 -4U9 H2 H H 0 15.028 14.274 29.012 -4U9 H3 H H 0 11.596 12.422 35.735 -4U9 H4 H H 0 9.422 12.883 35.063 -4U9 H5 H H 0 9.009 14.364 33.317 -4U9 H7 H H 0 15.627 18.152 29.896 -4U9 H8 H H 0 16.460 18.481 27.750 -4U9 H9 H H 0 17.209 15.243 22.659 -4U9 H10 H H 0 18.033 15.555 20.539 -4U9 H11 H H 0 19.073 19.346 21.504 -4U9 H12 H H 0 18.239 19.019 23.638 +4U9 C7 C1 C CSP 0 -2.695 -0.131 -0.135 +4U9 C6 C2 C CR6 0 -1.300 0.036 -0.447 +4U9 C1 C3 C CR5 0 5.026 0.451 -0.775 +4U9 N1 N1 N NH1 0 3.806 0.116 -0.284 +4U9 C5 C4 C CR16 0 0.876 -0.025 0.295 +4U9 C4 C5 C CR6 0 1.390 0.355 -0.949 +4U9 BR1 BR1 BR BR 0 3.083 1.859 -3.849 +4U9 C3 C6 C CR5 0 3.543 1.069 -2.215 +4U9 C2 C7 C CR5 0 2.840 0.506 -1.178 +4U9 CL1 CL1 CL CL 0 7.515 2.181 -1.566 +4U9 C23 C8 C CR6 0 7.475 0.892 -0.407 +4U9 C22 C9 C CR16 0 8.664 0.597 0.238 +4U9 C21 C10 C CR16 0 8.692 -0.415 1.170 +4U9 C20 C11 C CR16 0 7.571 -1.136 1.469 +4U9 C19 C12 C CR6 0 6.390 -0.833 0.835 +4U9 F4 F1 F F 0 5.297 -1.568 1.140 +4U9 C18 C13 C CR6 0 6.317 0.158 -0.138 +4U9 N2 N2 N N20 0 4.872 1.000 -1.973 +4U9 C17 C14 C CR16 0 0.452 0.559 -1.963 +4U9 C16 C15 C CR16 0 -0.898 0.408 -1.721 +4U9 N3 N3 N N20 0 -0.421 -0.172 0.552 +4U9 C8 C16 C CSP 0 -3.863 -0.228 0.105 +4U9 C9 C17 C CR6 0 -5.272 -0.304 0.372 +4U9 C15 C18 C CR16 0 -5.777 0.024 1.627 +4U9 C14 C19 C CR16 0 -7.124 -0.044 1.885 +4U9 C12 C20 C CR6 0 -8.006 -0.432 0.884 +4U9 C13 C21 C CT 0 -9.481 -0.516 1.152 +4U9 F3 F2 F F 0 -10.224 -0.049 0.161 +4U9 F2 F3 F F 0 -9.894 -1.755 1.351 +4U9 F1 F4 F F 0 -9.894 0.170 2.208 +4U9 C11 C22 C CR16 0 -7.519 -0.765 -0.368 +4U9 C10 C23 C CR16 0 -6.163 -0.695 -0.623 +4U9 H1 H1 H H 0 3.676 -0.274 0.504 +4U9 H2 H2 H H 0 1.477 -0.169 1.002 +4U9 H3 H3 H H 0 9.440 1.085 0.039 +4U9 H4 H4 H H 0 9.497 -0.615 1.607 +4U9 H5 H5 H H 0 7.604 -1.826 2.109 +4U9 H7 H7 H H 0 0.733 0.807 -2.825 +4U9 H8 H8 H H 0 -1.523 0.551 -2.404 +4U9 H9 H9 H H 0 -5.187 0.293 2.311 +4U9 H10 H10 H H 0 -7.443 0.181 2.744 +4U9 H11 H11 H H 0 -8.111 -1.033 -1.053 +4U9 H12 H12 H H 0 -5.839 -0.918 -1.480 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4U9 C7 C(C[6a]C[6a]N[6a])(CC[6a]) +4U9 C6 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC){1|C<3>,2|H<1>} +4U9 C1 C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){1|Br<1>,1|Cl<1>,1|F<1>,3|C<3>} +4U9 N1 N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|Br<1>,4|C<3>} +4U9 C5 C[6a](C[6a]C[5a]C[6a])(N[6a]C[6a])(H){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +4U9 C4 C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]H)(C[6a]N[6a]H){1|Br<1>,1|N<2>,2|C<3>,2|H<1>} +4U9 BR1 Br(C[5a]C[5a]N[5a]) +4U9 C3 C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(Br){1|H<1>,3|C<3>} +4U9 C2 C[5a](C[5a]N[5a]Br)(C[6a]C[6a]2)(N[5a]C[5a]H){1|N<2>,2|C<3>,2|H<1>} +4U9 CL1 Cl(C[6a]C[6a]2) +4U9 C23 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(Cl){1|C<3>,1|F<1>,1|H<1>,1|N<2>,1|N<3>} +4U9 C22 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +4U9 C21 C[6a](C[6a]C[6a]H)2(H){1|Cl<1>,1|C<3>,1|F<1>} +4U9 C20 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +4U9 C19 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(F){1|Cl<1>,1|C<3>,1|H<1>,1|N<2>,1|N<3>} +4U9 F4 F(C[6a]C[6a]2) +4U9 C18 C[6a](C[6a]C[6a]Cl)(C[5a]N[5a]2)(C[6a]C[6a]F){3|C<3>,3|H<1>} +4U9 N2 N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]Br){1|H<1>,3|C<3>} +4U9 C17 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>,1|N<2>,1|N<3>} +4U9 C16 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){2|C<3>} +4U9 N3 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|H<1>,2|C<3>} +4U9 C8 C(C[6a]C[6a]2)(CC[6a]) +4U9 C9 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +4U9 C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +4U9 C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +4U9 C12 C[6a](C[6a]C[6a]H)2(CF3){1|C<3>,2|H<1>} +4U9 C13 C(C[6a]C[6a]2)(F)3 +4U9 F3 F(CC[6a]FF) +4U9 F2 F(CC[6a]FF) +4U9 F1 F(CC[6a]FF) +4U9 C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +4U9 C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +4U9 H1 H(N[5a]C[5a]2) +4U9 H2 H(C[6a]C[6a]N[6a]) +4U9 H3 H(C[6a]C[6a]2) +4U9 H4 H(C[6a]C[6a]2) +4U9 H5 H(C[6a]C[6a]2) +4U9 H7 H(C[6a]C[6a]2) +4U9 H8 H(C[6a]C[6a]2) +4U9 H9 H(C[6a]C[6a]2) +4U9 H10 H(C[6a]C[6a]2) +4U9 H11 H(C[6a]C[6a]2) +4U9 H12 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -4U9 C13 F1 SINGLE n 1.329 0.0183 1.329 0.0183 -4U9 C13 F2 SINGLE n 1.329 0.0183 1.329 0.0183 -4U9 C13 F3 SINGLE n 1.329 0.0183 1.329 0.0183 -4U9 C12 C13 SINGLE n 1.493 0.0100 1.493 0.0100 -4U9 C14 C12 SINGLE y 1.383 0.0100 1.383 0.0100 -4U9 C12 C11 DOUBLE y 1.383 0.0100 1.383 0.0100 -4U9 C15 C14 DOUBLE y 1.369 0.0100 1.369 0.0100 -4U9 C11 C10 SINGLE y 1.383 0.0100 1.383 0.0100 -4U9 C9 C15 SINGLE y 1.393 0.0105 1.393 0.0105 -4U9 C9 C10 DOUBLE y 1.393 0.0105 1.393 0.0105 -4U9 C8 C9 SINGLE n 1.437 0.0100 1.437 0.0100 -4U9 C7 C8 TRIPLE n 1.197 0.0100 1.197 0.0100 -4U9 C7 C6 SINGLE n 1.436 0.0100 1.436 0.0100 -4U9 C6 N3 SINGLE y 1.343 0.0159 1.343 0.0159 -4U9 C6 C16 DOUBLE y 1.387 0.0100 1.387 0.0100 -4U9 C5 N3 DOUBLE y 1.335 0.0115 1.335 0.0115 -4U9 C17 C16 SINGLE y 1.382 0.0100 1.382 0.0100 -4U9 C5 C4 SINGLE y 1.392 0.0100 1.392 0.0100 -4U9 C4 C17 DOUBLE y 1.388 0.0100 1.388 0.0100 -4U9 C4 C2 SINGLE n 1.464 0.0100 1.464 0.0100 -4U9 N1 C2 SINGLE y 1.364 0.0100 1.364 0.0100 -4U9 C3 C2 DOUBLE y 1.367 0.0100 1.367 0.0100 -4U9 C1 N1 SINGLE y 1.355 0.0100 1.355 0.0100 -4U9 C19 F4 SINGLE n 1.355 0.0164 1.355 0.0164 -4U9 BR1 C3 SINGLE n 1.869 0.0100 1.869 0.0100 -4U9 C3 N2 SINGLE y 1.374 0.0104 1.374 0.0104 -4U9 C1 C18 SINGLE n 1.461 0.0100 1.461 0.0100 -4U9 C1 N2 DOUBLE y 1.329 0.0100 1.329 0.0100 -4U9 C19 C18 SINGLE y 1.386 0.0100 1.386 0.0100 -4U9 C20 C19 DOUBLE y 1.377 0.0100 1.377 0.0100 -4U9 C23 C18 DOUBLE y 1.391 0.0118 1.391 0.0118 -4U9 C21 C20 SINGLE y 1.375 0.0179 1.375 0.0179 -4U9 CL1 C23 SINGLE n 1.727 0.0200 1.727 0.0200 -4U9 C23 C22 SINGLE y 1.387 0.0114 1.387 0.0114 -4U9 C22 C21 DOUBLE y 1.377 0.0144 1.377 0.0144 -4U9 N1 H1 SINGLE n 1.016 0.0100 0.878 0.0200 -4U9 C5 H2 SINGLE n 1.082 0.0130 0.945 0.0181 -4U9 C22 H3 SINGLE n 1.082 0.0130 0.938 0.0140 -4U9 C21 H4 SINGLE n 1.082 0.0130 0.939 0.0109 -4U9 C20 H5 SINGLE n 1.082 0.0130 0.941 0.0154 -4U9 C17 H7 SINGLE n 1.082 0.0130 0.941 0.0147 -4U9 C16 H8 SINGLE n 1.082 0.0130 0.946 0.0200 -4U9 C15 H9 SINGLE n 1.082 0.0130 0.941 0.0168 -4U9 C14 H10 SINGLE n 1.082 0.0130 0.943 0.0173 -4U9 C11 H11 SINGLE n 1.082 0.0130 0.943 0.0173 -4U9 C10 H12 SINGLE n 1.082 0.0130 0.941 0.0168 +4U9 C13 F1 SINGLE n 1.323 0.0200 1.323 0.0200 +4U9 C13 F2 SINGLE n 1.323 0.0200 1.323 0.0200 +4U9 C13 F3 SINGLE n 1.323 0.0200 1.323 0.0200 +4U9 C12 C13 SINGLE n 1.493 0.0128 1.493 0.0128 +4U9 C14 C12 SINGLE y 1.378 0.0194 1.378 0.0194 +4U9 C12 C11 DOUBLE y 1.378 0.0194 1.378 0.0194 +4U9 C15 C14 DOUBLE y 1.372 0.0100 1.372 0.0100 +4U9 C11 C10 SINGLE y 1.382 0.0100 1.382 0.0100 +4U9 C9 C15 SINGLE y 1.393 0.0121 1.393 0.0121 +4U9 C9 C10 DOUBLE y 1.393 0.0121 1.393 0.0121 +4U9 C8 C9 SINGLE n 1.436 0.0111 1.436 0.0111 +4U9 C7 C8 TRIPLE n 1.196 0.0100 1.196 0.0100 +4U9 C7 C6 SINGLE n 1.440 0.0100 1.440 0.0100 +4U9 C6 N3 SINGLE y 1.348 0.0100 1.348 0.0100 +4U9 C6 C16 DOUBLE y 1.391 0.0117 1.391 0.0117 +4U9 C5 N3 DOUBLE y 1.328 0.0100 1.328 0.0100 +4U9 C17 C16 SINGLE y 1.381 0.0100 1.381 0.0100 +4U9 C5 C4 SINGLE y 1.392 0.0100 1.392 0.0100 +4U9 C4 C17 DOUBLE y 1.393 0.0100 1.393 0.0100 +4U9 C4 C2 SINGLE n 1.464 0.0100 1.464 0.0100 +4U9 N1 C2 SINGLE y 1.363 0.0135 1.363 0.0135 +4U9 C3 C2 DOUBLE y 1.367 0.0100 1.367 0.0100 +4U9 C1 N1 SINGLE y 1.355 0.0100 1.355 0.0100 +4U9 C19 F4 SINGLE n 1.352 0.0100 1.352 0.0100 +4U9 BR1 C3 SINGLE n 1.870 0.0114 1.870 0.0114 +4U9 C3 N2 SINGLE y 1.357 0.0200 1.357 0.0200 +4U9 C1 C18 SINGLE n 1.462 0.0100 1.462 0.0100 +4U9 C1 N2 DOUBLE y 1.328 0.0100 1.328 0.0100 +4U9 C19 C18 SINGLE y 1.386 0.0100 1.386 0.0100 +4U9 C20 C19 DOUBLE y 1.373 0.0100 1.373 0.0100 +4U9 C23 C18 DOUBLE y 1.392 0.0100 1.392 0.0100 +4U9 C21 C20 SINGLE y 1.368 0.0140 1.368 0.0140 +4U9 CL1 C23 SINGLE n 1.733 0.0100 1.733 0.0100 +4U9 C23 C22 SINGLE y 1.386 0.0101 1.386 0.0101 +4U9 C22 C21 DOUBLE y 1.386 0.0200 1.386 0.0200 +4U9 N1 H1 SINGLE n 1.013 0.0120 0.891 0.0200 +4U9 C5 H2 SINGLE n 1.085 0.0150 0.941 0.0144 +4U9 C22 H3 SINGLE n 1.085 0.0150 0.938 0.0164 +4U9 C21 H4 SINGLE n 1.085 0.0150 0.937 0.0100 +4U9 C20 H5 SINGLE n 1.085 0.0150 0.942 0.0161 +4U9 C17 H7 SINGLE n 1.085 0.0150 0.942 0.0101 +4U9 C16 H8 SINGLE n 1.085 0.0150 0.938 0.0100 +4U9 C15 H9 SINGLE n 1.085 0.0150 0.943 0.0163 +4U9 C14 H10 SINGLE n 1.085 0.0150 0.944 0.0143 +4U9 C11 H11 SINGLE n 1.085 0.0150 0.944 0.0143 +4U9 C10 H12 SINGLE n 1.085 0.0150 0.943 0.0163 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -127,79 +176,80 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -4U9 C8 C7 C6 177.197 1.64 -4U9 C7 C6 N3 117.107 1.50 -4U9 C7 C6 C16 120.523 1.50 -4U9 N3 C6 C16 122.370 1.50 -4U9 N1 C1 C18 126.629 1.71 -4U9 N1 C1 N2 109.920 1.50 -4U9 C18 C1 N2 123.451 2.33 -4U9 C2 N1 C1 108.017 1.50 -4U9 C2 N1 H1 125.877 1.67 -4U9 C1 N1 H1 126.106 2.06 -4U9 N3 C5 C4 122.966 1.50 -4U9 N3 C5 H2 118.473 1.50 -4U9 C4 C5 H2 118.561 1.50 -4U9 C5 C4 C17 117.455 1.50 -4U9 C5 C4 C2 121.216 1.50 -4U9 C17 C4 C2 121.329 1.50 -4U9 C2 C3 BR1 128.468 2.52 -4U9 C2 C3 N2 109.528 1.50 -4U9 BR1 C3 N2 122.005 2.14 -4U9 C4 C2 N1 123.883 1.50 -4U9 C4 C2 C3 129.990 2.56 -4U9 N1 C2 C3 106.127 1.61 -4U9 C18 C23 CL1 120.991 1.50 -4U9 C18 C23 C22 120.985 1.50 -4U9 CL1 C23 C22 118.024 1.50 -4U9 C23 C22 C21 119.444 1.50 -4U9 C23 C22 H3 120.086 1.50 -4U9 C21 C22 H3 120.470 1.50 -4U9 C20 C21 C22 120.836 1.50 -4U9 C20 C21 H4 119.546 1.50 -4U9 C22 C21 H4 119.618 1.50 -4U9 C19 C20 C21 118.775 1.50 -4U9 C19 C20 H5 120.452 1.50 -4U9 C21 C20 H5 120.773 1.50 -4U9 F4 C19 C18 120.566 1.50 -4U9 F4 C19 C20 119.035 1.50 -4U9 C18 C19 C20 120.400 1.50 -4U9 C1 C18 C19 120.220 1.61 -4U9 C1 C18 C23 120.220 1.61 -4U9 C19 C18 C23 119.560 1.64 -4U9 C3 N2 C1 106.409 1.50 -4U9 C16 C17 C4 120.663 1.50 -4U9 C16 C17 H7 119.414 1.50 -4U9 C4 C17 H7 119.923 1.50 -4U9 C6 C16 C17 119.207 1.50 -4U9 C6 C16 H8 120.769 1.50 -4U9 C17 C16 H8 120.023 1.50 -4U9 C6 N3 C5 117.339 1.50 -4U9 C9 C8 C7 177.778 1.75 -4U9 C15 C9 C10 118.535 1.50 -4U9 C15 C9 C8 120.732 1.50 -4U9 C10 C9 C8 120.732 1.50 -4U9 C14 C15 C9 120.751 1.50 -4U9 C14 C15 H9 119.576 1.50 -4U9 C9 C15 H9 119.678 1.50 -4U9 C12 C14 C15 119.889 1.50 -4U9 C12 C14 H10 120.297 1.50 -4U9 C15 C14 H10 119.814 1.50 -4U9 C13 C12 C14 119.914 1.50 -4U9 C13 C12 C11 119.914 1.50 -4U9 C14 C12 C11 120.173 1.50 -4U9 F1 C13 F2 105.974 1.50 -4U9 F1 C13 F3 105.974 1.50 -4U9 F1 C13 C12 112.813 1.50 -4U9 F2 C13 F3 105.974 1.50 -4U9 F2 C13 C12 112.813 1.50 -4U9 F3 C13 C12 112.813 1.50 -4U9 C12 C11 C10 119.889 1.50 -4U9 C12 C11 H11 120.297 1.50 -4U9 C10 C11 H11 119.814 1.50 -4U9 C11 C10 C9 120.751 1.50 -4U9 C11 C10 H12 119.576 1.50 -4U9 C9 C10 H12 119.678 1.50 +4U9 C8 C7 C6 180.000 3.00 +4U9 C7 C6 N3 116.582 1.50 +4U9 C7 C6 C16 120.715 1.50 +4U9 N3 C6 C16 122.704 1.50 +4U9 N1 C1 C18 125.216 1.90 +4U9 N1 C1 N2 109.962 1.50 +4U9 C18 C1 N2 124.822 1.50 +4U9 C2 N1 C1 108.020 1.50 +4U9 C2 N1 H1 126.031 3.00 +4U9 C1 N1 H1 125.948 3.00 +4U9 N3 C5 C4 122.927 1.50 +4U9 N3 C5 H2 118.518 1.50 +4U9 C4 C5 H2 118.555 1.50 +4U9 C5 C4 C17 117.226 1.50 +4U9 C5 C4 C2 121.259 1.50 +4U9 C17 C4 C2 121.516 1.72 +4U9 C2 C3 BR1 129.327 2.84 +4U9 C2 C3 N2 109.477 3.00 +4U9 BR1 C3 N2 121.197 3.00 +4U9 C4 C2 N1 124.602 2.20 +4U9 C4 C2 C3 129.347 3.00 +4U9 N1 C2 C3 106.051 1.50 +4U9 C18 C23 CL1 121.003 1.50 +4U9 C18 C23 C22 120.995 1.50 +4U9 CL1 C23 C22 117.998 1.50 +4U9 C23 C22 C21 119.488 1.50 +4U9 C23 C22 H3 119.993 1.62 +4U9 C21 C22 H3 120.519 1.50 +4U9 C20 C21 C22 121.298 1.60 +4U9 C20 C21 H4 119.315 1.50 +4U9 C22 C21 H4 119.387 1.50 +4U9 C19 C20 C21 118.372 1.50 +4U9 C19 C20 H5 120.732 1.50 +4U9 C21 C20 H5 120.896 1.50 +4U9 F4 C19 C18 120.566 1.50 +4U9 F4 C19 C20 119.068 1.50 +4U9 C18 C19 C20 120.366 1.50 +4U9 C1 C18 C19 120.260 2.38 +4U9 C1 C18 C23 120.260 2.38 +4U9 C19 C18 C23 119.480 2.74 +4U9 C3 N2 C1 106.490 1.50 +4U9 C16 C17 C4 120.668 1.50 +4U9 C16 C17 H7 119.481 1.50 +4U9 C4 C17 H7 119.851 1.50 +4U9 C6 C16 C17 118.796 1.50 +4U9 C6 C16 H8 120.930 1.50 +4U9 C17 C16 H8 120.274 1.50 +4U9 C6 N3 C5 117.680 1.50 +4U9 C9 C8 C7 180.000 3.00 +4U9 C15 C9 C10 118.618 1.50 +4U9 C15 C9 C8 120.691 1.50 +4U9 C10 C9 C8 120.691 1.50 +4U9 C14 C15 C9 120.705 1.50 +4U9 C14 C15 H9 119.603 1.50 +4U9 C9 C15 H9 119.692 1.50 +4U9 C12 C14 C15 119.878 1.50 +4U9 C12 C14 H10 120.307 1.50 +4U9 C15 C14 H10 119.815 1.50 +4U9 C13 C12 C14 119.892 1.50 +4U9 C13 C12 C11 119.892 1.50 +4U9 C14 C12 C11 120.215 1.50 +4U9 F1 C13 F2 105.767 3.00 +4U9 F1 C13 F3 105.767 3.00 +4U9 F1 C13 C12 112.985 1.80 +4U9 F2 C13 F3 105.767 3.00 +4U9 F2 C13 C12 112.985 1.80 +4U9 F3 C13 C12 112.985 1.80 +4U9 C12 C11 C10 119.878 1.50 +4U9 C12 C11 H11 120.307 1.50 +4U9 C10 C11 H11 119.815 1.50 +4U9 C11 C10 C9 120.705 1.50 +4U9 C11 C10 H12 119.603 1.50 +4U9 C9 C10 H12 119.692 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -210,35 +260,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -4U9 other_tor_4 C8 C7 C6 N3 90.000 10.0 1 -4U9 other_tor_3 C6 C7 C8 C9 180.000 10.0 1 -4U9 const_82 C21 C22 C23 CL1 180.000 10.0 2 -4U9 const_40 C1 C18 C23 CL1 0.000 10.0 2 -4U9 const_53 C20 C21 C22 C23 0.000 10.0 2 -4U9 const_49 C19 C20 C21 C22 0.000 10.0 2 -4U9 const_47 F4 C19 C20 C21 180.000 10.0 2 -4U9 const_44 C1 C18 C19 F4 0.000 10.0 2 -4U9 const_33 C6 C16 C17 C4 0.000 10.0 2 -4U9 const_76 C17 C16 C6 C7 180.000 10.0 2 -4U9 const_22 C7 C6 N3 C5 180.000 10.0 2 -4U9 other_tor_1 C7 C8 C9 C15 90.000 10.0 1 -4U9 const_sp2_sp2_2 C14 C15 C9 C8 180.000 5.0 2 -4U9 const_72 C11 C10 C9 C8 180.000 10.0 2 -4U9 const_sp2_sp2_5 C12 C14 C15 C9 0.000 5.0 2 -4U9 const_11 C13 C12 C14 C15 180.000 10.0 2 -4U9 sp2_sp3_1 C14 C12 C13 F1 150.000 10.0 6 -4U9 const_14 C10 C11 C12 C13 180.000 10.0 2 -4U9 sp2_sp2_5 N1 C1 C18 C19 180.000 5.0 2 -4U9 const_79 N1 C1 N2 C3 0.000 10.0 2 -4U9 const_59 C18 C1 N1 C2 180.000 10.0 2 -4U9 const_17 C9 C10 C11 C12 0.000 10.0 2 -4U9 const_63 C4 C2 N1 C1 180.000 10.0 2 -4U9 const_23 C4 C5 N3 C6 0.000 10.0 2 -4U9 const_25 C17 C4 C5 N3 0.000 10.0 2 -4U9 const_29 C16 C17 C4 C5 0.000 10.0 2 -4U9 sp2_sp2_1 N1 C2 C4 C5 180.000 5.0 2 -4U9 const_70 BR1 C3 N2 C1 180.000 10.0 2 -4U9 const_68 C4 C2 C3 BR1 0.000 10.0 2 +4U9 const_0 C21 C22 C23 CL1 180.000 0.0 1 +4U9 const_1 C1 C18 C23 CL1 0.000 0.0 1 +4U9 const_2 C20 C21 C22 C23 0.000 0.0 1 +4U9 const_3 C19 C20 C21 C22 0.000 0.0 1 +4U9 const_4 F4 C19 C20 C21 180.000 0.0 1 +4U9 const_5 C1 C18 C19 F4 0.000 0.0 1 +4U9 const_6 C6 C16 C17 C4 0.000 0.0 1 +4U9 const_7 C17 C16 C6 C7 180.000 0.0 1 +4U9 const_8 C7 C6 N3 C5 180.000 0.0 1 +4U9 const_9 C14 C15 C9 C8 180.000 0.0 1 +4U9 const_10 C11 C10 C9 C8 180.000 0.0 1 +4U9 const_11 C12 C14 C15 C9 0.000 0.0 1 +4U9 const_12 C13 C12 C14 C15 180.000 0.0 1 +4U9 sp2_sp3_1 C14 C12 C13 F1 150.000 20.0 6 +4U9 const_13 C10 C11 C12 C13 180.000 0.0 1 +4U9 sp2_sp2_1 N1 C1 C18 C19 180.000 5.0 2 +4U9 const_14 N1 C1 N2 C3 0.000 0.0 1 +4U9 const_15 C18 C1 N1 C2 180.000 0.0 1 +4U9 const_16 C9 C10 C11 C12 0.000 0.0 1 +4U9 const_17 C4 C2 N1 C1 180.000 0.0 1 +4U9 const_18 C4 C5 N3 C6 0.000 0.0 1 +4U9 const_19 C17 C4 C5 N3 0.000 0.0 1 +4U9 const_20 C16 C17 C4 C5 0.000 0.0 1 +4U9 sp2_sp2_2 N1 C2 C4 C5 180.000 5.0 2 +4U9 const_21 BR1 C3 N2 C1 180.000 0.0 1 +4U9 const_22 C4 C2 C3 BR1 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -247,75 +295,107 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -4U9 chir_1 C13 F1 F2 F3 both +4U9 chir_1 C13 F1 F2 F3 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -4U9 plan-1 C1 0.020 -4U9 plan-1 C18 0.020 -4U9 plan-1 C19 0.020 -4U9 plan-1 C20 0.020 -4U9 plan-1 C21 0.020 -4U9 plan-1 C22 0.020 -4U9 plan-1 C23 0.020 -4U9 plan-1 CL1 0.020 -4U9 plan-1 F4 0.020 -4U9 plan-1 H3 0.020 -4U9 plan-1 H4 0.020 -4U9 plan-1 H5 0.020 -4U9 plan-2 BR1 0.020 -4U9 plan-2 C1 0.020 -4U9 plan-2 C18 0.020 -4U9 plan-2 C2 0.020 -4U9 plan-2 C3 0.020 -4U9 plan-2 C4 0.020 -4U9 plan-2 H1 0.020 -4U9 plan-2 N1 0.020 -4U9 plan-2 N2 0.020 -4U9 plan-3 C16 0.020 -4U9 plan-3 C17 0.020 -4U9 plan-3 C2 0.020 -4U9 plan-3 C4 0.020 -4U9 plan-3 C5 0.020 -4U9 plan-3 C6 0.020 -4U9 plan-3 C7 0.020 -4U9 plan-3 H2 0.020 -4U9 plan-3 H7 0.020 -4U9 plan-3 H8 0.020 -4U9 plan-3 N3 0.020 -4U9 plan-4 C10 0.020 -4U9 plan-4 C11 0.020 -4U9 plan-4 C12 0.020 -4U9 plan-4 C13 0.020 -4U9 plan-4 C14 0.020 -4U9 plan-4 C15 0.020 -4U9 plan-4 C8 0.020 -4U9 plan-4 C9 0.020 -4U9 plan-4 H10 0.020 -4U9 plan-4 H11 0.020 -4U9 plan-4 H12 0.020 -4U9 plan-4 H9 0.020 +4U9 plan-1 C1 0.020 +4U9 plan-1 C18 0.020 +4U9 plan-1 C19 0.020 +4U9 plan-1 C20 0.020 +4U9 plan-1 C21 0.020 +4U9 plan-1 C22 0.020 +4U9 plan-1 C23 0.020 +4U9 plan-1 CL1 0.020 +4U9 plan-1 F4 0.020 +4U9 plan-1 H3 0.020 +4U9 plan-1 H4 0.020 +4U9 plan-1 H5 0.020 +4U9 plan-2 BR1 0.020 +4U9 plan-2 C1 0.020 +4U9 plan-2 C18 0.020 +4U9 plan-2 C2 0.020 +4U9 plan-2 C3 0.020 +4U9 plan-2 C4 0.020 +4U9 plan-2 H1 0.020 +4U9 plan-2 N1 0.020 +4U9 plan-2 N2 0.020 +4U9 plan-3 C16 0.020 +4U9 plan-3 C17 0.020 +4U9 plan-3 C2 0.020 +4U9 plan-3 C4 0.020 +4U9 plan-3 C5 0.020 +4U9 plan-3 C6 0.020 +4U9 plan-3 C7 0.020 +4U9 plan-3 H2 0.020 +4U9 plan-3 H7 0.020 +4U9 plan-3 H8 0.020 +4U9 plan-3 N3 0.020 +4U9 plan-4 C10 0.020 +4U9 plan-4 C11 0.020 +4U9 plan-4 C12 0.020 +4U9 plan-4 C13 0.020 +4U9 plan-4 C14 0.020 +4U9 plan-4 C15 0.020 +4U9 plan-4 C8 0.020 +4U9 plan-4 C9 0.020 +4U9 plan-4 H10 0.020 +4U9 plan-4 H11 0.020 +4U9 plan-4 H12 0.020 +4U9 plan-4 H9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +4U9 ring-1 C23 YES +4U9 ring-1 C22 YES +4U9 ring-1 C21 YES +4U9 ring-1 C20 YES +4U9 ring-1 C19 YES +4U9 ring-1 C18 YES +4U9 ring-2 C1 YES +4U9 ring-2 N1 YES +4U9 ring-2 C3 YES +4U9 ring-2 C2 YES +4U9 ring-2 N2 YES +4U9 ring-3 C6 YES +4U9 ring-3 C5 YES +4U9 ring-3 C4 YES +4U9 ring-3 C17 YES +4U9 ring-3 C16 YES +4U9 ring-3 N3 YES +4U9 ring-4 C9 YES +4U9 ring-4 C15 YES +4U9 ring-4 C14 YES +4U9 ring-4 C12 YES +4U9 ring-4 C11 YES +4U9 ring-4 C10 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -4U9 SMILES ACDLabs 12.01 C(c3ncc(c2nc(c1c(Cl)cccc1F)nc2Br)cc3)#Cc4ccc(cc4)C(F)(F)F -4U9 InChI InChI 1.03 InChI=1S/C23H11BrClF4N3/c24-21-20(31-22(32-21)19-17(25)2-1-3-18(19)26)14-7-11-16(30-12-14)10-6-13-4-8-15(9-5-13)23(27,28)29/h1-5,7-9,11-12H,(H,31,32) -4U9 InChIKey InChI 1.03 KPXLXMUZOLULFL-UHFFFAOYSA-N -4U9 SMILES_CANONICAL CACTVS 3.385 Fc1cccc(Cl)c1c2[nH]c(c(Br)n2)c3ccc(nc3)C#Cc4ccc(cc4)C(F)(F)F -4U9 SMILES CACTVS 3.385 Fc1cccc(Cl)c1c2[nH]c(c(Br)n2)c3ccc(nc3)C#Cc4ccc(cc4)C(F)(F)F -4U9 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cc(c(c(c1)Cl)c2[nH]c(c(n2)Br)c3ccc(nc3)C#Cc4ccc(cc4)C(F)(F)F)F -4U9 SMILES "OpenEye OEToolkits" 1.9.2 c1cc(c(c(c1)Cl)c2[nH]c(c(n2)Br)c3ccc(nc3)C#Cc4ccc(cc4)C(F)(F)F)F +4U9 SMILES ACDLabs 12.01 "C(c3ncc(c2nc(c1c(Cl)cccc1F)nc2Br)cc3)#Cc4ccc(cc4)C(F)(F)F" +4U9 InChI InChI 1.03 "InChI=1S/C23H11BrClF4N3/c24-21-20(31-22(32-21)19-17(25)2-1-3-18(19)26)14-7-11-16(30-12-14)10-6-13-4-8-15(9-5-13)23(27,28)29/h1-5,7-9,11-12H,(H,31,32)" +4U9 InChIKey InChI 1.03 KPXLXMUZOLULFL-UHFFFAOYSA-N +4U9 SMILES_CANONICAL CACTVS 3.385 "Fc1cccc(Cl)c1c2[nH]c(c(Br)n2)c3ccc(nc3)C#Cc4ccc(cc4)C(F)(F)F" +4U9 SMILES CACTVS 3.385 "Fc1cccc(Cl)c1c2[nH]c(c(Br)n2)c3ccc(nc3)C#Cc4ccc(cc4)C(F)(F)F" +4U9 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(c(c1)Cl)c2[nH]c(c(n2)Br)c3ccc(nc3)C#Cc4ccc(cc4)C(F)(F)F)F" +4U9 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(c(c1)Cl)c2[nH]c(c(n2)Br)c3ccc(nc3)C#Cc4ccc(cc4)C(F)(F)F)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -4U9 acedrg 243 "dictionary generator" -4U9 acedrg_database 11 "data source" -4U9 rdkit 2017.03.2 "Chemoinformatics tool" -4U9 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4U9 acedrg 326 "dictionary generator" +4U9 acedrg_database 12 "data source" +4U9 rdkit 2023.03.3 "Chemoinformatics tool" +4U9 servalcat 0.4.120 'optimization tool' diff --git a/4/4VS.cif b/4/4VS.cif index f39bf05ac..9d9b6a6c6 100644 --- a/4/4VS.cif +++ b/4/4VS.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,80 +7,112 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -4VS 4VS 5-ethyl-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile NON-POLYMER 25 15 . -# +4VS 4VS "5-ethyl-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile" NON-POLYMER 25 15 . + data_comp_4VS -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -4VS N3 N NSP 0 -10.554 42.228 19.696 -4VS C9 C CSP 0 -10.252 42.303 20.802 -4VS C8 C CR5 0 -9.907 42.364 22.178 -4VS C6 C CR5 0 -10.388 43.252 23.114 -4VS C7 C CH3 0 -11.376 44.358 22.932 -4VS N2 N NRD5 0 -9.849 43.030 24.334 -4VS C10 C CR56 0 -9.013 41.536 22.853 -4VS N1 N NT 0 -9.009 41.974 24.153 -4VS C5 C CR6 0 -8.217 41.362 25.108 -4VS O O O 0 -8.218 41.759 26.271 -4VS C4 C CR16 0 -7.425 40.294 24.725 -4VS N4 N NR6 0 -8.229 40.476 22.466 -4VS C3 C CR6 0 -7.430 39.851 23.407 -4VS C2 C CH2 0 -6.586 38.693 22.941 -4VS C1 C CH3 0 -5.293 39.109 22.276 -4VS H1 H H 0 -11.316 44.975 23.679 -4VS H2 H H 0 -12.272 43.990 22.890 -4VS H3 H H 0 -11.184 44.832 22.108 -4VS H4 H H 0 -6.879 39.864 25.359 -4VS H5 H H 0 -8.240 40.205 21.634 -4VS H6 H H 0 -7.109 38.160 22.313 -4VS H7 H H 0 -6.379 38.130 23.711 -4VS H8 H H 0 -4.794 38.319 22.016 -4VS H9 H H 0 -4.764 39.635 22.895 -4VS H10 H H 0 -5.490 39.639 21.488 +4VS N3 N1 N NSP 0 -2.747 -2.577 1.480 +4VS C9 C1 C CSP 0 -2.431 -1.644 0.900 +4VS C8 C2 C CR5 0 -2.039 -0.484 0.179 +4VS C6 C3 C CR5 0 -2.839 0.542 -0.244 +4VS C7 C4 C CH3 0 -4.309 0.721 -0.069 +4VS N2 N2 N N20 0 -2.135 1.481 -0.899 +4VS C10 C5 C CR56 0 -0.739 -0.163 -0.243 +4VS N1 N3 N NH0 0 -0.825 1.042 -0.899 +4VS C5 C6 C CR6 0 0.304 1.608 -1.426 +4VS O O1 O O 0 0.237 2.693 -2.019 +4VS C4 C7 C CR16 0 1.589 0.936 -1.290 +4VS N4 N4 N NH1 0 0.498 -0.806 -0.115 +4VS C3 C8 C CR6 0 1.661 -0.254 -0.640 +4VS C2 C9 C CH2 0 2.962 -1.010 -0.461 +4VS C1 C10 C CH3 0 3.630 -0.760 0.873 +4VS H1 H1 H H 0 -4.519 1.666 -0.023 +4VS H2 H2 H H 0 -4.594 0.290 0.751 +4VS H3 H3 H H 0 -4.777 0.325 -0.819 +4VS H4 H4 H H 0 2.369 1.330 -1.655 +4VS H5 H5 H H 0 0.543 -1.580 0.307 +4VS H6 H6 H H 0 2.777 -1.969 -0.549 +4VS H7 H7 H H 0 3.581 -0.756 -1.181 +4VS H8 H8 H H 0 4.454 -1.270 0.924 +4VS H9 H9 H H 0 3.036 -1.035 1.589 +4VS H10 H10 H H 0 3.829 0.185 0.965 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4VS N3 N(CC[5a]) +4VS C9 C(C[5a]C[5a,6]C[5a])(N) +4VS C8 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]C)(CN){1|H<1>,2|C<3>} +4VS C6 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(CH3){1|C<3>,1|N<3>} +4VS C7 C(C[5a]C[5a]N[5a])(H)3 +4VS N2 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C){1|C<2>,1|C<3>,1|N<3>,1|O<1>} +4VS C10 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]H){1|C<3>,1|O<1>,2|C<4>} +4VS N1 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]O){1|C<2>,1|C<3>,1|C<4>,2|H<1>} +4VS C5 C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(O){1|C<4>,1|N<3>,2|C<3>} +4VS O O(C[6]N[5a,6]C[6]) +4VS C4 C[6](C[6]N[5a,6]O)(C[6]N[6]C)(H){1|C<3>,1|H<1>,1|N<2>} +4VS N4 N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]C)(H){1|C<2>,1|H<1>,1|N<2>,2|C<3>} +4VS C3 C[6](N[6]C[5a,6]H)(C[6]C[6]H)(CCHH){1|C<3>,1|N<3>,1|O<1>} +4VS C2 C(C[6]C[6]N[6])(CH3)(H)2 +4VS C1 C(CC[6]HH)(H)3 +4VS H1 H(CC[5a]HH) +4VS H2 H(CC[5a]HH) +4VS H3 H(CC[5a]HH) +4VS H4 H(C[6]C[6]2) +4VS H5 H(N[6]C[5a,6]C[6]) +4VS H6 H(CC[6]CH) +4VS H7 H(CC[6]CH) +4VS H8 H(CCHH) +4VS H9 H(CCHH) +4VS H10 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -4VS N3 C9 TRIPLE n 1.149 0.0200 1.149 0.0200 -4VS C9 C8 SINGLE n 1.420 0.0100 1.420 0.0100 -4VS C8 C10 DOUBLE y 1.403 0.0200 1.403 0.0200 -4VS C8 C6 SINGLE y 1.358 0.0182 1.358 0.0182 -4VS C2 C1 SINGLE n 1.512 0.0175 1.512 0.0175 -4VS C10 N4 SINGLE y 1.364 0.0200 1.364 0.0200 -4VS N4 C3 SINGLE y 1.378 0.0100 1.378 0.0100 -4VS C6 C7 SINGLE n 1.494 0.0100 1.494 0.0100 -4VS C10 N1 SINGLE y 1.396 0.0200 1.396 0.0200 -4VS C3 C2 SINGLE n 1.506 0.0159 1.506 0.0159 -4VS C6 N2 DOUBLE y 1.327 0.0199 1.327 0.0199 -4VS C4 C3 DOUBLE y 1.375 0.0171 1.375 0.0171 -4VS N2 N1 SINGLE y 1.366 0.0181 1.366 0.0181 -4VS N1 C5 SINGLE y 1.379 0.0122 1.379 0.0122 -4VS C5 C4 SINGLE y 1.369 0.0200 1.369 0.0200 -4VS C5 O DOUBLE n 1.228 0.0150 1.228 0.0150 -4VS C7 H1 SINGLE n 1.089 0.0100 0.970 0.0153 -4VS C7 H2 SINGLE n 1.089 0.0100 0.970 0.0153 -4VS C7 H3 SINGLE n 1.089 0.0100 0.970 0.0153 -4VS C4 H4 SINGLE n 1.082 0.0130 0.941 0.0156 -4VS N4 H5 SINGLE n 1.016 0.0100 0.875 0.0200 -4VS C2 H6 SINGLE n 1.089 0.0100 0.976 0.0115 -4VS C2 H7 SINGLE n 1.089 0.0100 0.976 0.0115 -4VS C1 H8 SINGLE n 1.089 0.0100 0.970 0.0124 -4VS C1 H9 SINGLE n 1.089 0.0100 0.970 0.0124 -4VS C1 H10 SINGLE n 1.089 0.0100 0.970 0.0124 +4VS N3 C9 TRIPLE n 1.143 0.0100 1.143 0.0100 +4VS C9 C8 SINGLE n 1.421 0.0100 1.421 0.0100 +4VS C8 C10 DOUBLE y 1.413 0.0200 1.413 0.0200 +4VS C8 C6 SINGLE y 1.366 0.0188 1.366 0.0188 +4VS C2 C1 SINGLE n 1.512 0.0180 1.512 0.0180 +4VS C10 N4 SINGLE n 1.397 0.0100 1.397 0.0100 +4VS N4 C3 SINGLE n 1.364 0.0200 1.364 0.0200 +4VS C6 C7 SINGLE n 1.491 0.0124 1.491 0.0124 +4VS C10 N1 SINGLE y 1.377 0.0177 1.377 0.0177 +4VS C3 C2 SINGLE n 1.502 0.0188 1.502 0.0188 +4VS C6 N2 DOUBLE y 1.333 0.0200 1.333 0.0200 +4VS C4 C3 DOUBLE n 1.353 0.0100 1.353 0.0100 +4VS N2 N1 SINGLE y 1.380 0.0124 1.380 0.0124 +4VS N1 C5 SINGLE n 1.361 0.0200 1.361 0.0200 +4VS C5 C4 SINGLE n 1.449 0.0200 1.449 0.0200 +4VS C5 O DOUBLE n 1.237 0.0200 1.237 0.0200 +4VS C7 H1 SINGLE n 1.092 0.0100 0.969 0.0140 +4VS C7 H2 SINGLE n 1.092 0.0100 0.969 0.0140 +4VS C7 H3 SINGLE n 1.092 0.0100 0.969 0.0140 +4VS C4 H4 SINGLE n 1.085 0.0150 0.945 0.0200 +4VS N4 H5 SINGLE n 1.013 0.0120 0.880 0.0200 +4VS C2 H6 SINGLE n 1.092 0.0100 0.981 0.0200 +4VS C2 H7 SINGLE n 1.092 0.0100 0.981 0.0200 +4VS C1 H8 SINGLE n 1.092 0.0100 0.970 0.0178 +4VS C1 H9 SINGLE n 1.092 0.0100 0.970 0.0178 +4VS C1 H10 SINGLE n 1.092 0.0100 0.970 0.0178 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -89,50 +120,51 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -4VS N3 C9 C8 178.257 1.50 -4VS C9 C8 C10 126.760 2.25 -4VS C9 C8 C6 126.872 2.48 -4VS C10 C8 C6 106.368 1.50 -4VS C8 C6 C7 129.909 2.84 -4VS C8 C6 N2 109.912 1.50 -4VS C7 C6 N2 120.179 2.32 -4VS C6 C7 H1 109.591 1.50 -4VS C6 C7 H2 109.591 1.50 -4VS C6 C7 H3 109.591 1.50 -4VS H1 C7 H2 109.354 1.50 -4VS H1 C7 H3 109.354 1.50 -4VS H2 C7 H3 109.354 1.50 -4VS C6 N2 N1 104.585 1.50 -4VS C8 C10 N4 131.422 1.93 -4VS C8 C10 N1 108.350 1.50 -4VS N4 C10 N1 120.245 2.04 -4VS C10 N1 N2 111.210 1.50 -4VS C10 N1 C5 109.471 3.00 -4VS N2 N1 C5 109.471 3.00 -4VS N1 C5 C4 119.492 3.00 -4VS N1 C5 O 119.492 3.00 -4VS C4 C5 O 121.016 2.72 -4VS C3 C4 C5 119.958 1.50 -4VS C3 C4 H4 119.977 1.50 -4VS C5 C4 H4 120.064 1.50 -4VS C10 N4 C3 118.410 2.03 -4VS C10 N4 H5 120.382 3.00 -4VS C3 N4 H5 121.208 2.36 -4VS N4 C3 C2 117.810 1.58 -4VS N4 C3 C4 119.408 1.50 -4VS C2 C3 C4 122.782 1.58 -4VS C1 C2 C3 114.021 2.15 -4VS C1 C2 H6 109.037 1.50 -4VS C1 C2 H7 109.037 1.50 -4VS C3 C2 H6 108.667 1.50 -4VS C3 C2 H7 108.667 1.50 -4VS H6 C2 H7 107.904 1.50 -4VS C2 C1 H8 109.541 1.50 -4VS C2 C1 H9 109.541 1.50 -4VS C2 C1 H10 109.541 1.50 -4VS H8 C1 H9 109.364 1.50 -4VS H8 C1 H10 109.364 1.50 -4VS H9 C1 H10 109.364 1.50 +4VS N3 C9 C8 180.000 3.00 +4VS C9 C8 C10 125.758 3.00 +4VS C9 C8 C6 126.644 3.00 +4VS C10 C8 C6 107.598 3.00 +4VS C8 C6 C7 130.191 3.00 +4VS C8 C6 N2 109.403 3.00 +4VS C7 C6 N2 120.406 3.00 +4VS C6 C7 H1 109.603 1.50 +4VS C6 C7 H2 109.603 1.50 +4VS C6 C7 H3 109.603 1.50 +4VS H1 C7 H2 109.316 1.72 +4VS H1 C7 H3 109.316 1.72 +4VS H2 C7 H3 109.316 1.72 +4VS C6 N2 N1 105.050 1.50 +4VS C8 C10 N4 132.098 3.00 +4VS C8 C10 N1 107.737 1.50 +4VS N4 C10 N1 120.165 1.52 +4VS C10 N1 N2 110.212 2.47 +4VS C10 N1 C5 120.797 3.00 +4VS N2 N1 C5 128.990 3.00 +4VS N1 C5 C4 119.888 3.00 +4VS N1 C5 O 120.049 1.60 +4VS C4 C5 O 120.063 3.00 +4VS C3 C4 C5 120.225 1.50 +4VS C3 C4 H4 119.808 1.83 +4VS C5 C4 H4 119.967 1.50 +4VS C10 N4 C3 119.700 3.00 +4VS C10 N4 H5 120.349 1.50 +4VS C3 N4 H5 119.951 3.00 +4VS N4 C3 C2 118.332 2.96 +4VS N4 C3 C4 119.225 1.50 +4VS C2 C3 C4 122.443 2.09 +4VS C1 C2 C3 113.751 3.00 +4VS C1 C2 H6 109.111 1.50 +4VS C1 C2 H7 109.111 1.50 +4VS C3 C2 H6 108.659 1.85 +4VS C3 C2 H7 108.659 1.85 +4VS H6 C2 H7 107.971 1.50 +4VS C2 C1 H8 109.458 1.50 +4VS C2 C1 H9 109.458 1.50 +4VS C2 C1 H10 109.458 1.50 +4VS H8 C1 H9 109.377 1.50 +4VS H8 C1 H10 109.377 1.50 +4VS H9 C1 H10 109.377 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -143,59 +175,88 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -4VS sp2_sp2_11 C2 C3 C4 C5 180.000 5.0 2 -4VS sp2_sp2_7 C2 C3 N4 C10 180.000 5.0 2 -4VS sp2_sp3_8 N4 C3 C2 C1 -90.000 10.0 6 -4VS sp3_sp3_1 H8 C1 C2 C3 180.000 10.0 3 -4VS other_tor_1 N3 C9 C8 C10 90.000 10.0 1 -4VS const_16 C7 C6 C8 C9 0.000 10.0 2 -4VS const_sp2_sp2_4 N4 C10 C8 C9 0.000 5.0 2 -4VS sp2_sp3_1 C8 C6 C7 H1 150.000 10.0 6 -4VS const_12 C7 C6 N2 N1 180.000 10.0 2 -4VS const_sp2_sp2_9 C10 N1 N2 C6 0.000 5.0 2 -4VS sp2_sp2_3 C8 C10 N4 C3 180.000 5.0 2 -4VS const_sp2_sp2_5 C8 C10 N1 N2 0.000 5.0 2 -4VS sp2_sp2_19 O C5 N1 C10 180.000 5.0 2 -4VS sp2_sp2_14 C3 C4 C5 O 180.000 5.0 2 +4VS sp2_sp2_1 C2 C3 C4 C5 180.000 5.0 1 +4VS sp2_sp2_2 C2 C3 N4 C10 180.000 5.0 1 +4VS sp2_sp3_1 N4 C3 C2 C1 -90.000 20.0 6 +4VS sp3_sp3_1 H8 C1 C2 C3 180.000 10.0 3 +4VS const_0 C7 C6 C8 C9 0.000 0.0 1 +4VS const_1 N4 C10 C8 C9 0.000 0.0 1 +4VS sp2_sp3_2 C8 C6 C7 H1 150.000 20.0 6 +4VS const_2 C7 C6 N2 N1 180.000 0.0 1 +4VS const_3 C10 N1 N2 C6 0.000 0.0 1 +4VS sp2_sp2_3 C8 C10 N4 C3 180.000 5.0 1 +4VS const_4 C8 C10 N1 N2 0.000 0.0 1 +4VS sp2_sp2_4 O C5 N1 C10 180.000 5.0 1 +4VS sp2_sp2_5 C3 C4 C5 O 180.000 5.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -4VS plan-1 C10 0.020 -4VS plan-1 C2 0.020 -4VS plan-1 C3 0.020 -4VS plan-1 C4 0.020 -4VS plan-1 C5 0.020 -4VS plan-1 C6 0.020 -4VS plan-1 C7 0.020 -4VS plan-1 C8 0.020 -4VS plan-1 C9 0.020 -4VS plan-1 H4 0.020 -4VS plan-1 H5 0.020 -4VS plan-1 N1 0.020 -4VS plan-1 N2 0.020 -4VS plan-1 N4 0.020 -4VS plan-1 O 0.020 +4VS plan-1 C10 0.020 +4VS plan-1 C5 0.020 +4VS plan-1 C6 0.020 +4VS plan-1 C7 0.020 +4VS plan-1 C8 0.020 +4VS plan-1 C9 0.020 +4VS plan-1 N1 0.020 +4VS plan-1 N2 0.020 +4VS plan-1 N4 0.020 +4VS plan-2 C4 0.020 +4VS plan-2 C5 0.020 +4VS plan-2 N1 0.020 +4VS plan-2 O 0.020 +4VS plan-3 C3 0.020 +4VS plan-3 C4 0.020 +4VS plan-3 C5 0.020 +4VS plan-3 H4 0.020 +4VS plan-4 C10 0.020 +4VS plan-4 C3 0.020 +4VS plan-4 H5 0.020 +4VS plan-4 N4 0.020 +4VS plan-5 C2 0.020 +4VS plan-5 C3 0.020 +4VS plan-5 C4 0.020 +4VS plan-5 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +4VS ring-1 C10 NO +4VS ring-1 N1 NO +4VS ring-1 C5 NO +4VS ring-1 C4 NO +4VS ring-1 N4 NO +4VS ring-1 C3 NO +4VS ring-2 C8 YES +4VS ring-2 C6 YES +4VS ring-2 N2 YES +4VS ring-2 C10 YES +4VS ring-2 N1 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -4VS SMILES ACDLabs 12.01 N#Cc1c2n(nc1C)C(=O)C=C(N2)CC -4VS InChI InChI 1.03 InChI=1S/C10H10N4O/c1-3-7-4-9(15)14-10(12-7)8(5-11)6(2)13-14/h4,12H,3H2,1-2H3 -4VS InChIKey InChI 1.03 BEASIHRTQREINR-UHFFFAOYSA-N -4VS SMILES_CANONICAL CACTVS 3.385 CCC1=CC(=O)n2nc(C)c(C#N)c2N1 -4VS SMILES CACTVS 3.385 CCC1=CC(=O)n2nc(C)c(C#N)c2N1 -4VS SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 CCC1=CC(=O)n2c(c(c(n2)C)C#N)N1 -4VS SMILES "OpenEye OEToolkits" 1.9.2 CCC1=CC(=O)n2c(c(c(n2)C)C#N)N1 +4VS SMILES ACDLabs 12.01 "N#Cc1c2n(nc1C)C(=O)C=C(N2)CC" +4VS InChI InChI 1.03 "InChI=1S/C10H10N4O/c1-3-7-4-9(15)14-10(12-7)8(5-11)6(2)13-14/h4,12H,3H2,1-2H3" +4VS InChIKey InChI 1.03 BEASIHRTQREINR-UHFFFAOYSA-N +4VS SMILES_CANONICAL CACTVS 3.385 "CCC1=CC(=O)n2nc(C)c(C#N)c2N1" +4VS SMILES CACTVS 3.385 "CCC1=CC(=O)n2nc(C)c(C#N)c2N1" +4VS SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCC1=CC(=O)n2c(c(c(n2)C)C#N)N1" +4VS SMILES "OpenEye OEToolkits" 1.9.2 "CCC1=CC(=O)n2c(c(c(n2)C)C#N)N1" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -4VS acedrg 243 "dictionary generator" -4VS acedrg_database 11 "data source" -4VS rdkit 2017.03.2 "Chemoinformatics tool" -4VS refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4VS acedrg 326 "dictionary generator" +4VS acedrg_database 12 "data source" +4VS rdkit 2023.03.3 "Chemoinformatics tool" +4VS servalcat 0.4.120 'optimization tool' diff --git a/4/4VT.cif b/4/4VT.cif index 83911b338..ee9465561 100644 --- a/4/4VT.cif +++ b/4/4VT.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,89 +7,125 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -4VT 4VT 5-benzyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile NON-POLYMER 29 19 . -# +4VT 4VT "5-benzyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile" NON-POLYMER 29 19 . + data_comp_4VT -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -4VT O1 O O 0 -9.628 42.176 25.649 -4VT C2 C CR6 0 -9.476 41.586 24.582 -4VT C3 C CR16 0 -8.592 40.526 24.476 -4VT C4 C CR6 0 -8.426 39.864 23.267 -4VT C5 C CH2 0 -7.474 38.711 23.126 -4VT C6 C CR6 0 -6.081 39.124 22.687 -4VT C7 C CR16 0 -5.841 39.528 21.380 -4VT C8 C CR16 0 -4.567 39.906 20.974 -4VT C9 C CR16 0 -3.519 39.885 21.872 -4VT C10 C CR16 0 -3.743 39.486 23.174 -4VT C11 C CR16 0 -5.017 39.108 23.579 -4VT N12 N NR6 0 -9.139 40.256 22.164 -4VT C13 C CR56 0 -10.018 41.309 22.269 -4VT C14 C CR5 0 -10.869 41.940 21.370 -4VT C15 C CR15 0 -11.498 42.948 22.097 -4VT N16 N NRD5 0 -11.097 42.976 23.357 -4VT N17 N NT 0 -10.186 41.966 23.458 -4VT C18 C CSP 0 -11.049 41.614 20.000 -4VT N19 N NSP 0 -11.148 41.344 18.887 -4VT H1 H H 0 -8.099 40.251 25.229 -4VT H2 H H 0 -7.837 38.073 22.462 -4VT H3 H H 0 -7.407 38.240 23.994 -4VT H4 H H 0 -6.553 39.545 20.760 -4VT H5 H H 0 -4.419 40.178 20.083 -4VT H6 H H 0 -2.654 40.142 21.597 -4VT H7 H H 0 -3.029 39.470 23.792 -4VT H8 H H 0 -5.161 38.836 24.472 -4VT H9 H H 0 -9.042 39.846 21.398 -4VT H10 H H 0 -12.137 43.546 21.745 +4VT O1 O1 O O 0 -0.154 3.998 -0.077 +4VT C2 C1 C CR6 0 -0.564 2.839 0.066 +4VT C3 C2 C CR16 0 -0.192 1.807 -0.888 +4VT C4 C3 C CR6 0 -0.660 0.515 -0.716 +4VT C5 C4 C CH2 0 -0.303 -0.592 -1.681 +4VT C6 C5 C CR6 0 1.018 -1.274 -1.371 +4VT C7 C6 C CR16 0 1.062 -2.434 -0.608 +4VT C8 C7 C CR16 0 2.270 -3.053 -0.327 +4VT C9 C8 C CR16 0 3.446 -2.521 -0.799 +4VT C10 C9 C CR16 0 3.422 -1.372 -1.554 +4VT C11 C10 C CR16 0 2.216 -0.749 -1.838 +4VT N12 N1 N NH1 0 -1.458 0.240 0.354 +4VT C13 C11 C CR56 0 -1.822 1.229 1.278 +4VT C14 C12 C CR5 0 -2.617 1.218 2.441 +4VT C15 C13 C CR15 0 -2.610 2.491 2.932 +4VT N16 N2 N N20 0 -1.865 3.294 2.154 +4VT N17 N3 N NH0 0 -1.370 2.520 1.124 +4VT C18 C14 C CSP 0 -3.288 0.088 2.980 +4VT N19 N4 N NSP 0 -3.828 -0.821 3.414 +4VT H1 H1 H H 0 0.367 2.020 -1.622 +4VT H2 H2 H H 0 -1.027 -1.270 -1.668 +4VT H3 H3 H H 0 -0.263 -0.215 -2.598 +4VT H4 H4 H H 0 0.258 -2.806 -0.281 +4VT H5 H5 H H 0 2.284 -3.841 0.191 +4VT H6 H6 H H 0 4.268 -2.943 -0.606 +4VT H7 H7 H H 0 4.228 -1.005 -1.880 +4VT H8 H8 H H 0 2.208 0.039 -2.358 +4VT H9 H9 H H 0 -1.750 -0.584 0.469 +4VT H10 H10 H H 0 -3.067 2.769 3.712 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4VT O1 O(C[6]N[5a,6]C[6]) +4VT C2 C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(O){1|C<4>,1|N<3>,2|C<3>} +4VT C3 C[6](C[6]N[5a,6]O)(C[6]N[6]C)(H){1|C<3>,1|H<1>,1|N<2>} +4VT C4 C[6](N[6]C[5a,6]H)(C[6]C[6]H)(CC[6a]HH){1|C<3>,1|N<3>,1|O<1>} +4VT C5 C(C[6]C[6]N[6])(C[6a]C[6a]2)(H)2 +4VT C6 C[6a](C[6a]C[6a]H)2(CC[6]HH){1|C<3>,2|H<1>} +4VT C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +4VT C8 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +4VT C9 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +4VT C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +4VT C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +4VT N12 N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]C)(H){1|C<2>,1|H<1>,1|N<2>,2|C<3>} +4VT C13 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]H){1|C<3>,1|C<4>,1|H<1>,1|O<1>} +4VT C14 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)(CN){1|H<1>,2|C<3>} +4VT C15 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(H){1|C<3>,1|N<3>} +4VT N16 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|C<3>,1|N<3>,1|O<1>} +4VT N17 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]O){1|C<2>,1|C<3>,3|H<1>} +4VT C18 C(C[5a]C[5a,6]C[5a])(N) +4VT N19 N(CC[5a]) +4VT H1 H(C[6]C[6]2) +4VT H2 H(CC[6a]C[6]H) +4VT H3 H(CC[6a]C[6]H) +4VT H4 H(C[6a]C[6a]2) +4VT H5 H(C[6a]C[6a]2) +4VT H6 H(C[6a]C[6a]2) +4VT H7 H(C[6a]C[6a]2) +4VT H8 H(C[6a]C[6a]2) +4VT H9 H(N[6]C[5a,6]C[6]) +4VT H10 H(C[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -4VT C18 N19 TRIPLE n 1.149 0.0200 1.149 0.0200 -4VT C14 C18 SINGLE n 1.420 0.0100 1.420 0.0100 -4VT C7 C8 DOUBLE y 1.386 0.0100 1.386 0.0100 -4VT C8 C9 SINGLE y 1.376 0.0124 1.376 0.0124 -4VT C6 C7 SINGLE y 1.385 0.0100 1.385 0.0100 -4VT C14 C15 SINGLE y 1.371 0.0200 1.371 0.0200 -4VT C13 C14 DOUBLE y 1.403 0.0200 1.403 0.0200 -4VT C9 C10 DOUBLE y 1.376 0.0124 1.376 0.0124 -4VT N12 C13 SINGLE y 1.364 0.0200 1.364 0.0200 -4VT C4 N12 SINGLE y 1.353 0.0177 1.353 0.0177 -4VT C15 N16 DOUBLE y 1.315 0.0104 1.315 0.0104 -4VT C13 N17 SINGLE y 1.396 0.0200 1.396 0.0200 -4VT C5 C6 SINGLE n 1.516 0.0114 1.516 0.0114 -4VT C6 C11 DOUBLE y 1.385 0.0100 1.385 0.0100 -4VT C4 C5 SINGLE n 1.502 0.0100 1.502 0.0100 -4VT C10 C11 SINGLE y 1.386 0.0100 1.386 0.0100 -4VT C3 C4 DOUBLE y 1.382 0.0100 1.382 0.0100 -4VT N16 N17 SINGLE y 1.366 0.0181 1.366 0.0181 -4VT C2 N17 SINGLE y 1.379 0.0122 1.379 0.0122 -4VT C2 C3 SINGLE y 1.369 0.0200 1.369 0.0200 -4VT O1 C2 DOUBLE n 1.228 0.0150 1.228 0.0150 -4VT C3 H1 SINGLE n 1.082 0.0130 0.941 0.0156 -4VT C5 H2 SINGLE n 1.089 0.0100 0.990 0.0200 -4VT C5 H3 SINGLE n 1.089 0.0100 0.990 0.0200 -4VT C7 H4 SINGLE n 1.082 0.0130 0.944 0.0174 -4VT C8 H5 SINGLE n 1.082 0.0130 0.944 0.0175 -4VT C9 H6 SINGLE n 1.082 0.0130 0.944 0.0161 -4VT C10 H7 SINGLE n 1.082 0.0130 0.944 0.0175 -4VT C11 H8 SINGLE n 1.082 0.0130 0.944 0.0174 -4VT N12 H9 SINGLE n 1.016 0.0100 0.875 0.0200 -4VT C15 H10 SINGLE n 1.082 0.0130 0.943 0.0179 +4VT C18 N19 TRIPLE n 1.143 0.0100 1.143 0.0100 +4VT C14 C18 SINGLE n 1.421 0.0100 1.421 0.0100 +4VT C7 C8 DOUBLE y 1.386 0.0131 1.386 0.0131 +4VT C8 C9 SINGLE y 1.376 0.0151 1.376 0.0151 +4VT C6 C7 SINGLE y 1.388 0.0100 1.388 0.0100 +4VT C14 C15 SINGLE y 1.361 0.0187 1.361 0.0187 +4VT C13 C14 DOUBLE y 1.413 0.0200 1.413 0.0200 +4VT C9 C10 DOUBLE y 1.376 0.0151 1.376 0.0151 +4VT N12 C13 SINGLE n 1.397 0.0100 1.397 0.0100 +4VT C4 N12 SINGLE n 1.349 0.0137 1.349 0.0137 +4VT C15 N16 DOUBLE y 1.336 0.0200 1.336 0.0200 +4VT C13 N17 SINGLE y 1.377 0.0177 1.377 0.0177 +4VT C5 C6 SINGLE n 1.517 0.0100 1.517 0.0100 +4VT C6 C11 DOUBLE y 1.388 0.0100 1.388 0.0100 +4VT C4 C5 SINGLE n 1.507 0.0110 1.507 0.0110 +4VT C10 C11 SINGLE y 1.386 0.0131 1.386 0.0131 +4VT C3 C4 DOUBLE n 1.368 0.0200 1.368 0.0200 +4VT N16 N17 SINGLE y 1.380 0.0124 1.380 0.0124 +4VT C2 N17 SINGLE n 1.361 0.0200 1.361 0.0200 +4VT C2 C3 SINGLE n 1.449 0.0200 1.449 0.0200 +4VT O1 C2 DOUBLE n 1.237 0.0200 1.237 0.0200 +4VT C3 H1 SINGLE n 1.085 0.0150 0.945 0.0200 +4VT C5 H2 SINGLE n 1.092 0.0100 0.991 0.0200 +4VT C5 H3 SINGLE n 1.092 0.0100 0.991 0.0200 +4VT C7 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +4VT C8 H5 SINGLE n 1.085 0.0150 0.944 0.0180 +4VT C9 H6 SINGLE n 1.085 0.0150 0.944 0.0170 +4VT C10 H7 SINGLE n 1.085 0.0150 0.944 0.0180 +4VT C11 H8 SINGLE n 1.085 0.0150 0.944 0.0143 +4VT N12 H9 SINGLE n 1.013 0.0120 0.880 0.0200 +4VT C15 H10 SINGLE n 1.085 0.0150 0.946 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -98,56 +133,57 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -4VT N17 C2 C3 119.492 3.00 -4VT N17 C2 O1 119.492 3.00 -4VT C3 C2 O1 121.016 2.72 -4VT C4 C3 C2 119.958 1.50 -4VT C4 C3 H1 119.977 1.50 -4VT C2 C3 H1 120.064 1.50 -4VT N12 C4 C5 118.626 1.50 -4VT N12 C4 C3 119.198 1.50 -4VT C5 C4 C3 122.177 1.80 -4VT C6 C5 C4 114.245 2.38 -4VT C6 C5 H2 108.808 1.50 -4VT C6 C5 H3 108.808 1.50 -4VT C4 C5 H2 109.216 1.50 -4VT C4 C5 H3 109.216 1.50 -4VT H2 C5 H3 107.994 1.50 -4VT C7 C6 C5 120.959 1.50 -4VT C7 C6 C11 118.083 1.50 -4VT C5 C6 C11 120.959 1.50 -4VT C8 C7 C6 120.652 1.50 -4VT C8 C7 H4 119.779 1.50 -4VT C6 C7 H4 119.569 1.50 -4VT C7 C8 C9 120.299 1.50 -4VT C7 C8 H5 119.805 1.50 -4VT C9 C8 H5 119.896 1.50 -4VT C8 C9 C10 120.010 1.50 -4VT C8 C9 H6 119.998 1.50 -4VT C10 C9 H6 119.998 1.50 -4VT C9 C10 C11 120.299 1.50 -4VT C9 C10 H7 119.896 1.50 -4VT C11 C10 H7 119.805 1.50 -4VT C6 C11 C10 120.652 1.50 -4VT C6 C11 H8 119.569 1.50 -4VT C10 C11 H8 119.779 1.50 -4VT C13 N12 C4 118.410 2.03 -4VT C13 N12 H9 120.382 3.00 -4VT C4 N12 H9 121.208 2.36 -4VT C14 C13 N12 131.422 1.93 -4VT C14 C13 N17 108.350 1.50 -4VT N12 C13 N17 120.245 2.04 -4VT C18 C14 C15 127.628 1.90 -4VT C18 C14 C13 126.382 2.25 -4VT C15 C14 C13 105.990 1.50 -4VT C14 C15 N16 110.501 1.50 -4VT C14 C15 H10 125.756 2.15 -4VT N16 C15 H10 123.743 1.55 -4VT C15 N16 N17 104.585 1.50 -4VT C13 N17 N16 111.210 1.50 -4VT C13 N17 C2 109.471 3.00 -4VT N16 N17 C2 109.471 3.00 -4VT N19 C18 C14 178.257 1.50 +4VT N17 C2 C3 119.888 3.00 +4VT N17 C2 O1 120.049 1.60 +4VT C3 C2 O1 120.063 3.00 +4VT C4 C3 C2 120.225 1.50 +4VT C4 C3 H1 119.808 1.83 +4VT C2 C3 H1 119.967 1.50 +4VT N12 C4 C5 118.865 3.00 +4VT N12 C4 C3 119.225 1.50 +4VT C5 C4 C3 121.910 1.50 +4VT C6 C5 C4 114.222 3.00 +4VT C6 C5 H2 108.760 1.50 +4VT C6 C5 H3 108.760 1.50 +4VT C4 C5 H2 108.655 1.50 +4VT C4 C5 H3 108.655 1.50 +4VT H2 C5 H3 107.811 1.50 +4VT C7 C6 C5 120.906 1.50 +4VT C7 C6 C11 118.188 1.50 +4VT C5 C6 C11 120.906 1.50 +4VT C8 C7 C6 120.620 1.50 +4VT C8 C7 H4 119.802 1.50 +4VT C6 C7 H4 119.578 1.50 +4VT C7 C8 C9 120.293 1.50 +4VT C7 C8 H5 119.798 1.50 +4VT C9 C8 H5 119.909 1.50 +4VT C8 C9 C10 119.993 1.50 +4VT C8 C9 H6 120.000 1.50 +4VT C10 C9 H6 120.000 1.50 +4VT C9 C10 C11 120.293 1.50 +4VT C9 C10 H7 119.909 1.50 +4VT C11 C10 H7 119.798 1.50 +4VT C6 C11 C10 120.620 1.50 +4VT C6 C11 H8 119.578 1.50 +4VT C10 C11 H8 119.802 1.50 +4VT C13 N12 C4 119.700 3.00 +4VT C13 N12 H9 120.349 1.50 +4VT C4 N12 H9 119.951 3.00 +4VT C14 C13 N12 132.439 3.00 +4VT C14 C13 N17 107.396 1.50 +4VT N12 C13 N17 120.165 1.52 +4VT C18 C14 C15 127.132 3.00 +4VT C18 C14 C13 125.612 3.00 +4VT C15 C14 C13 107.256 3.00 +4VT C14 C15 N16 109.356 3.00 +4VT C14 C15 H10 125.644 3.00 +4VT N16 C15 H10 125.000 1.50 +4VT C15 N16 N17 106.121 3.00 +4VT C13 N17 N16 109.871 2.47 +4VT C13 N17 C2 120.797 3.00 +4VT N16 N17 C2 129.332 3.00 +4VT N19 C18 C14 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -158,76 +194,111 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -4VT sp2_sp2_7 C14 C13 N12 C4 180.000 5.0 2 -4VT const_24 N12 C13 C14 C18 0.000 10.0 2 -4VT const_33 C14 C13 N17 N16 0.000 10.0 2 -4VT const_27 C18 C14 C15 N16 180.000 10.0 2 -4VT other_tor_1 N19 C18 C14 C15 90.000 10.0 1 -4VT const_29 C14 C15 N16 N17 0.000 10.0 2 -4VT const_31 C15 N16 N17 C13 0.000 10.0 2 -4VT sp2_sp2_3 O1 C2 N17 C13 180.000 5.0 2 -4VT sp2_sp2_19 O1 C2 C3 C4 180.000 5.0 2 -4VT sp2_sp2_14 C2 C3 C4 C5 180.000 5.0 2 -4VT sp2_sp2_11 C5 C4 N12 C13 180.000 5.0 2 -4VT sp2_sp3_8 N12 C4 C5 C6 -90.000 10.0 6 -4VT sp2_sp3_2 C7 C6 C5 C4 -90.000 10.0 6 -4VT const_38 C10 C11 C6 C5 180.000 10.0 2 -4VT const_sp2_sp2_3 C5 C6 C7 C8 180.000 5.0 2 -4VT const_sp2_sp2_5 C6 C7 C8 C9 0.000 5.0 2 -4VT const_sp2_sp2_9 C7 C8 C9 C10 0.000 5.0 2 -4VT const_13 C11 C10 C9 C8 0.000 10.0 2 -4VT const_17 C9 C10 C11 C6 0.000 10.0 2 +4VT sp2_sp2_1 C14 C13 N12 C4 180.000 5.0 1 +4VT const_0 N12 C13 C14 C18 0.000 0.0 1 +4VT const_1 C14 C13 N17 N16 0.000 0.0 1 +4VT const_2 C18 C14 C15 N16 180.000 0.0 1 +4VT const_3 C14 C15 N16 N17 0.000 0.0 1 +4VT const_4 C15 N16 N17 C13 0.000 0.0 1 +4VT sp2_sp2_2 O1 C2 N17 C13 180.000 5.0 1 +4VT sp2_sp2_3 O1 C2 C3 C4 180.000 5.0 1 +4VT sp2_sp2_4 C2 C3 C4 C5 180.000 5.0 1 +4VT sp2_sp2_5 C5 C4 N12 C13 180.000 5.0 1 +4VT sp2_sp3_1 N12 C4 C5 C6 -90.000 20.0 6 +4VT sp2_sp3_2 C7 C6 C5 C4 -90.000 20.0 6 +4VT const_5 C10 C11 C6 C5 180.000 0.0 1 +4VT const_6 C5 C6 C7 C8 180.000 0.0 1 +4VT const_7 C6 C7 C8 C9 0.000 0.0 1 +4VT const_8 C7 C8 C9 C10 0.000 0.0 1 +4VT const_9 C11 C10 C9 C8 0.000 0.0 1 +4VT const_10 C9 C10 C11 C6 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -4VT plan-1 C13 0.020 -4VT plan-1 C14 0.020 -4VT plan-1 C15 0.020 -4VT plan-1 C18 0.020 -4VT plan-1 C2 0.020 -4VT plan-1 C3 0.020 -4VT plan-1 C4 0.020 -4VT plan-1 C5 0.020 -4VT plan-1 H1 0.020 -4VT plan-1 H10 0.020 -4VT plan-1 H9 0.020 -4VT plan-1 N12 0.020 -4VT plan-1 N16 0.020 -4VT plan-1 N17 0.020 -4VT plan-1 O1 0.020 -4VT plan-2 C10 0.020 -4VT plan-2 C11 0.020 -4VT plan-2 C5 0.020 -4VT plan-2 C6 0.020 -4VT plan-2 C7 0.020 -4VT plan-2 C8 0.020 -4VT plan-2 C9 0.020 -4VT plan-2 H4 0.020 -4VT plan-2 H5 0.020 -4VT plan-2 H6 0.020 -4VT plan-2 H7 0.020 -4VT plan-2 H8 0.020 +4VT plan-1 C10 0.020 +4VT plan-1 C11 0.020 +4VT plan-1 C5 0.020 +4VT plan-1 C6 0.020 +4VT plan-1 C7 0.020 +4VT plan-1 C8 0.020 +4VT plan-1 C9 0.020 +4VT plan-1 H4 0.020 +4VT plan-1 H5 0.020 +4VT plan-1 H6 0.020 +4VT plan-1 H7 0.020 +4VT plan-1 H8 0.020 +4VT plan-2 C13 0.020 +4VT plan-2 C14 0.020 +4VT plan-2 C15 0.020 +4VT plan-2 C18 0.020 +4VT plan-2 C2 0.020 +4VT plan-2 H10 0.020 +4VT plan-2 N12 0.020 +4VT plan-2 N16 0.020 +4VT plan-2 N17 0.020 +4VT plan-3 C2 0.020 +4VT plan-3 C3 0.020 +4VT plan-3 N17 0.020 +4VT plan-3 O1 0.020 +4VT plan-4 C2 0.020 +4VT plan-4 C3 0.020 +4VT plan-4 C4 0.020 +4VT plan-4 H1 0.020 +4VT plan-5 C3 0.020 +4VT plan-5 C4 0.020 +4VT plan-5 C5 0.020 +4VT plan-5 N12 0.020 +4VT plan-6 C13 0.020 +4VT plan-6 C4 0.020 +4VT plan-6 H9 0.020 +4VT plan-6 N12 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +4VT ring-1 C6 YES +4VT ring-1 C7 YES +4VT ring-1 C8 YES +4VT ring-1 C9 YES +4VT ring-1 C10 YES +4VT ring-1 C11 YES +4VT ring-2 C2 NO +4VT ring-2 C3 NO +4VT ring-2 C4 NO +4VT ring-2 N12 NO +4VT ring-2 C13 NO +4VT ring-2 N17 NO +4VT ring-3 C13 YES +4VT ring-3 C14 YES +4VT ring-3 C15 YES +4VT ring-3 N16 YES +4VT ring-3 N17 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -4VT SMILES ACDLabs 12.01 O=C2C=C(Cc1ccccc1)Nc3n2ncc3C#N -4VT InChI InChI 1.03 InChI=1S/C14H10N4O/c15-8-11-9-16-18-13(19)7-12(17-14(11)18)6-10-4-2-1-3-5-10/h1-5,7,9,17H,6H2 -4VT InChIKey InChI 1.03 RAGSEECOXCGMEQ-UHFFFAOYSA-N -4VT SMILES_CANONICAL CACTVS 3.385 O=C1C=C(Cc2ccccc2)Nc3n1ncc3C#N -4VT SMILES CACTVS 3.385 O=C1C=C(Cc2ccccc2)Nc3n1ncc3C#N -4VT SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1ccc(cc1)CC2=CC(=O)n3c(c(cn3)C#N)N2 -4VT SMILES "OpenEye OEToolkits" 1.9.2 c1ccc(cc1)CC2=CC(=O)n3c(c(cn3)C#N)N2 +4VT SMILES ACDLabs 12.01 "O=C2C=C(Cc1ccccc1)Nc3n2ncc3C#N" +4VT InChI InChI 1.03 "InChI=1S/C14H10N4O/c15-8-11-9-16-18-13(19)7-12(17-14(11)18)6-10-4-2-1-3-5-10/h1-5,7,9,17H,6H2" +4VT InChIKey InChI 1.03 RAGSEECOXCGMEQ-UHFFFAOYSA-N +4VT SMILES_CANONICAL CACTVS 3.385 "O=C1C=C(Cc2ccccc2)Nc3n1ncc3C#N" +4VT SMILES CACTVS 3.385 "O=C1C=C(Cc2ccccc2)Nc3n1ncc3C#N" +4VT SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)CC2=CC(=O)n3c(c(cn3)C#N)N2" +4VT SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)CC2=CC(=O)n3c(c(cn3)C#N)N2" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -4VT acedrg 243 "dictionary generator" -4VT acedrg_database 11 "data source" -4VT rdkit 2017.03.2 "Chemoinformatics tool" -4VT refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4VT acedrg 326 "dictionary generator" +4VT acedrg_database 12 "data source" +4VT rdkit 2023.03.3 "Chemoinformatics tool" +4VT servalcat 0.4.120 'optimization tool' diff --git a/4/4W4.cif b/4/4W4.cif index 3a73e2315..76b3014ec 100644 --- a/4/4W4.cif +++ b/4/4W4.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,117 +7,167 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -4W4 4W4 5-butyl-2-[(4-chloro-2-fluorobenzyl)amino]-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile NON-POLYMER 43 26 . -# +4W4 4W4 "5-butyl-2-[(4-chloro-2-fluorobenzyl)amino]-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile" NON-POLYMER 43 26 . + data_comp_4W4 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -4W4 C1 C CH3 0 -3.260 39.981 21.780 -4W4 C2 C CH2 0 -4.454 39.749 22.675 -4W4 C3 C CH2 0 -5.511 38.856 22.048 -4W4 C4 C CH2 0 -6.706 38.549 22.956 -4W4 C5 C CR6 0 -7.583 39.742 23.222 -4W4 C6 C CR16 0 -7.784 40.249 24.502 -4W4 C7 C CR6 0 -8.600 41.349 24.699 -4W4 O8 O O 0 -8.780 41.801 25.828 -4W4 N9 N NT 0 -9.208 41.930 23.602 -4W4 N10 N NRD5 0 -10.039 43.010 23.604 -4W4 C11 C CR5 0 -10.375 43.199 22.290 -4W4 N12 N NH1 0 -11.215 44.206 21.856 -4W4 C13 C CH2 0 -11.390 45.415 22.627 -4W4 C14 C CR6 0 -12.030 46.551 21.878 -4W4 C15 C CR16 0 -13.387 46.839 22.046 -4W4 C16 C CR16 0 -13.993 47.890 21.356 -4W4 C17 C CR6 0 -13.235 48.654 20.493 -4W4 CL1 CL CL 0 -13.977 49.966 19.628 -4W4 C19 C CR16 0 -11.885 48.398 20.300 -4W4 C20 C CR6 0 -11.312 47.353 20.995 -4W4 F21 F F 0 -9.995 47.093 20.813 -4W4 C22 C CR5 0 -9.755 42.234 21.478 -4W4 C23 C CSP 0 -9.856 42.093 20.068 -4W4 N24 N NSP 0 -9.902 41.985 18.925 -4W4 C25 C CR56 0 -9.010 41.428 22.337 -4W4 N26 N NR6 0 -8.200 40.336 22.136 -4W4 H1 H H 0 -2.650 40.607 22.207 -4W4 H2 H H 0 -3.556 40.348 20.930 -4W4 H3 H H 0 -2.800 39.137 21.625 -4W4 H4 H H 0 -4.858 40.616 22.894 -4W4 H5 H H 0 -4.149 39.339 23.513 -4W4 H6 H H 0 -5.095 38.008 21.789 -4W4 H7 H H 0 -5.842 39.283 21.231 -4W4 H8 H H 0 -6.375 38.203 23.811 -4W4 H9 H H 0 -7.249 37.847 22.541 -4W4 H10 H H 0 -7.362 39.841 25.237 -4W4 H12 H H 0 -11.643 44.095 21.102 -4W4 H13 H H 0 -10.513 45.705 22.955 -4W4 H14 H H 0 -11.941 45.203 23.409 -4W4 H15 H H 0 -13.905 46.316 22.636 -4W4 H16 H H 0 -14.906 48.075 21.478 -4W4 H17 H H 0 -11.368 48.924 19.707 -4W4 H11 H H 0 -8.083 40.027 21.326 +4W4 C1 C1 C CH3 0 -3.265 39.552 21.993 +4W4 C2 C2 C CH2 0 -4.403 38.983 22.823 +4W4 C3 C3 C CH2 0 -5.630 38.519 22.029 +4W4 C4 C4 C CH2 0 -6.920 38.321 22.831 +4W4 C5 C5 C CR6 0 -7.643 39.604 23.142 +4W4 C6 C6 C CR16 0 -7.605 40.194 24.364 +4W4 C7 C7 C CR6 0 -8.316 41.447 24.583 +4W4 O8 O1 O O 0 -8.284 41.985 25.698 +4W4 N9 N1 N NH0 0 -9.013 42.031 23.558 +4W4 N10 N2 N N20 0 -9.743 43.211 23.526 +4W4 C11 C8 C CR5 0 -10.229 43.325 22.267 +4W4 N12 N3 N NH1 0 -11.004 44.365 21.847 +4W4 C13 C9 C CH2 0 -11.400 45.491 22.666 +4W4 C14 C10 C CR6 0 -12.068 46.598 21.889 +4W4 C15 C11 C CR16 0 -13.457 46.722 21.883 +4W4 C16 C12 C CR16 0 -14.079 47.730 21.170 +4W4 C17 C13 C CR6 0 -13.305 48.622 20.452 +4W4 CL1 CL1 CL CL 0 -14.076 49.894 19.552 +4W4 C19 C14 C CR16 0 -11.922 48.530 20.429 +4W4 C20 C15 C CR6 0 -11.340 47.515 21.150 +4W4 F21 F1 F F 0 -9.981 47.412 21.136 +4W4 C22 C16 C CR5 0 -9.822 42.233 21.496 +4W4 C23 C17 C CSP 0 -10.123 41.985 20.129 +4W4 N24 N4 N NSP 0 -10.365 41.785 19.030 +4W4 C25 C18 C CR56 0 -9.048 41.421 22.331 +4W4 N26 N5 N NH1 0 -8.376 40.209 22.127 +4W4 H1 H1 H H 0 -2.523 39.793 22.580 +4W4 H2 H2 H H 0 -3.572 40.347 21.518 +4W4 H3 H3 H H 0 -2.963 38.885 21.348 +4W4 H4 H4 H H 0 -4.682 39.668 23.469 +4W4 H5 H5 H H 0 -4.059 38.221 23.338 +4W4 H6 H6 H H 0 -5.411 37.669 21.588 +4W4 H7 H7 H H 0 -5.813 39.173 21.317 +4W4 H8 H8 H H 0 -6.710 37.854 23.670 +4W4 H9 H9 H H 0 -7.522 37.745 22.316 +4W4 H10 H10 H H 0 -7.120 39.796 25.073 +4W4 H12 H12 H H 0 -11.284 44.360 21.043 +4W4 H13 H13 H H 0 -12.014 45.170 23.365 +4W4 H14 H14 H H 0 -10.604 45.851 23.114 +4W4 H15 H15 H H 0 -13.982 46.111 22.375 +4W4 H16 H16 H H 0 -15.015 47.808 21.174 +4W4 H17 H17 H H 0 -11.397 49.144 19.936 +4W4 H11 H11 H H 0 -8.419 39.818 21.337 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4W4 C1 C(CCHH)(H)3 +4W4 C2 C(CCHH)(CH3)(H)2 +4W4 C3 C(CC[6]HH)(CCHH)(H)2 +4W4 C4 C(C[6]C[6]N[6])(CCHH)(H)2 +4W4 C5 C[6](N[6]C[5a,6]H)(C[6]C[6]H)(CCHH){1|C<3>,1|N<3>,1|O<1>} +4W4 C6 C[6](C[6]N[5a,6]O)(C[6]N[6]C)(H){1|C<3>,1|H<1>,1|N<2>} +4W4 C7 C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(O){1|C<4>,1|N<3>,2|C<3>} +4W4 O8 O(C[6]N[5a,6]C[6]) +4W4 N9 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]O){1|C<2>,1|C<3>,1|N<3>,2|H<1>} +4W4 N10 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<2>,1|C<3>,1|N<3>,1|O<1>} +4W4 C11 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(NCH){1|C<3>,1|N<3>} +4W4 N12 N(C[5a]C[5a]N[5a])(CC[6a]HH)(H) +4W4 C13 C(C[6a]C[6a]2)(NC[5a]H)(H)2 +4W4 C14 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CHHN){1|C<3>,2|H<1>} +4W4 C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|F<1>} +4W4 C16 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +4W4 C17 C[6a](C[6a]C[6a]H)2(Cl){1|C<3>,1|F<1>,1|H<1>} +4W4 CL1 Cl(C[6a]C[6a]2) +4W4 C19 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]F)(H){1|C<3>,1|C<4>,1|H<1>} +4W4 C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|Cl<1>,1|C<3>,1|H<1>} +4W4 F21 F(C[6a]C[6a]2) +4W4 C22 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]N)(CN){1|H<1>,2|C<3>} +4W4 C23 C(C[5a]C[5a,6]C[5a])(N) +4W4 N24 N(CC[5a]) +4W4 C25 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]H){1|C<3>,1|C<4>,1|N<3>,1|O<1>} +4W4 N26 N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]C)(H){1|C<2>,1|H<1>,1|N<2>,2|C<3>} +4W4 H1 H(CCHH) +4W4 H2 H(CCHH) +4W4 H3 H(CCHH) +4W4 H4 H(CCCH) +4W4 H5 H(CCCH) +4W4 H6 H(CCCH) +4W4 H7 H(CCCH) +4W4 H8 H(CC[6]CH) +4W4 H9 H(CC[6]CH) +4W4 H10 H(C[6]C[6]2) +4W4 H12 H(NC[5a]C) +4W4 H13 H(CC[6a]HN) +4W4 H14 H(CC[6a]HN) +4W4 H15 H(C[6a]C[6a]2) +4W4 H16 H(C[6a]C[6a]2) +4W4 H17 H(C[6a]C[6a]2) +4W4 H11 H(N[6]C[5a,6]C[6]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -4W4 C17 CL1 SINGLE n 1.738 0.0100 1.738 0.0100 -4W4 C23 N24 TRIPLE n 1.149 0.0200 1.149 0.0200 -4W4 C17 C19 DOUBLE y 1.384 0.0100 1.384 0.0100 -4W4 C16 C17 SINGLE y 1.376 0.0106 1.376 0.0106 -4W4 C22 C23 SINGLE n 1.420 0.0100 1.420 0.0100 -4W4 C19 C20 SINGLE y 1.375 0.0129 1.375 0.0129 -4W4 C15 C16 DOUBLE y 1.380 0.0199 1.380 0.0199 -4W4 C20 F21 SINGLE n 1.354 0.0100 1.354 0.0100 -4W4 C14 C20 DOUBLE y 1.385 0.0121 1.385 0.0121 -4W4 C1 C2 SINGLE n 1.510 0.0200 1.510 0.0200 -4W4 C22 C25 DOUBLE y 1.403 0.0200 1.403 0.0200 -4W4 C11 C22 SINGLE y 1.385 0.0200 1.385 0.0200 -4W4 C14 C15 SINGLE y 1.391 0.0116 1.391 0.0116 -4W4 C2 C3 SINGLE n 1.518 0.0150 1.518 0.0150 -4W4 C3 C4 SINGLE n 1.530 0.0129 1.530 0.0129 -4W4 C13 C14 SINGLE n 1.503 0.0100 1.503 0.0100 -4W4 C25 N26 SINGLE y 1.364 0.0200 1.364 0.0200 -4W4 C5 N26 SINGLE y 1.378 0.0100 1.378 0.0100 -4W4 C11 N12 SINGLE n 1.376 0.0200 1.376 0.0200 -4W4 N12 C13 SINGLE n 1.443 0.0100 1.443 0.0100 -4W4 N9 C25 SINGLE y 1.396 0.0200 1.396 0.0200 -4W4 N10 C11 DOUBLE y 1.345 0.0200 1.345 0.0200 -4W4 C4 C5 SINGLE n 1.503 0.0121 1.503 0.0121 -4W4 C5 C6 DOUBLE y 1.375 0.0171 1.375 0.0171 -4W4 N9 N10 SINGLE y 1.366 0.0181 1.366 0.0181 -4W4 C7 N9 SINGLE y 1.379 0.0122 1.379 0.0122 -4W4 C6 C7 SINGLE y 1.369 0.0200 1.369 0.0200 -4W4 C7 O8 DOUBLE n 1.228 0.0150 1.228 0.0150 -4W4 C1 H1 SINGLE n 1.089 0.0100 0.973 0.0157 -4W4 C1 H2 SINGLE n 1.089 0.0100 0.973 0.0157 -4W4 C1 H3 SINGLE n 1.089 0.0100 0.973 0.0157 -4W4 C2 H4 SINGLE n 1.089 0.0100 0.982 0.0155 -4W4 C2 H5 SINGLE n 1.089 0.0100 0.982 0.0155 -4W4 C3 H6 SINGLE n 1.089 0.0100 0.980 0.0160 -4W4 C3 H7 SINGLE n 1.089 0.0100 0.980 0.0160 -4W4 C4 H8 SINGLE n 1.089 0.0100 0.980 0.0127 -4W4 C4 H9 SINGLE n 1.089 0.0100 0.980 0.0127 -4W4 C6 H10 SINGLE n 1.082 0.0130 0.941 0.0156 -4W4 N12 H12 SINGLE n 1.016 0.0100 0.873 0.0200 -4W4 C13 H13 SINGLE n 1.089 0.0100 0.980 0.0102 -4W4 C13 H14 SINGLE n 1.089 0.0100 0.980 0.0102 -4W4 C15 H15 SINGLE n 1.082 0.0130 0.943 0.0173 -4W4 C16 H16 SINGLE n 1.082 0.0130 0.939 0.0176 -4W4 C19 H17 SINGLE n 1.082 0.0130 0.946 0.0100 -4W4 N26 H11 SINGLE n 1.016 0.0100 0.875 0.0200 +4W4 C17 CL1 SINGLE n 1.738 0.0100 1.738 0.0100 +4W4 C23 N24 TRIPLE n 1.143 0.0100 1.143 0.0100 +4W4 C17 C19 DOUBLE y 1.387 0.0100 1.387 0.0100 +4W4 C16 C17 SINGLE y 1.383 0.0100 1.383 0.0100 +4W4 C22 C23 SINGLE n 1.421 0.0100 1.421 0.0100 +4W4 C19 C20 SINGLE y 1.373 0.0175 1.373 0.0175 +4W4 C15 C16 DOUBLE y 1.383 0.0100 1.383 0.0100 +4W4 C20 F21 SINGLE n 1.363 0.0100 1.363 0.0100 +4W4 C14 C20 DOUBLE y 1.382 0.0154 1.382 0.0154 +4W4 C1 C2 SINGLE n 1.513 0.0200 1.513 0.0200 +4W4 C22 C25 DOUBLE y 1.413 0.0200 1.413 0.0200 +4W4 C11 C22 SINGLE y 1.389 0.0200 1.389 0.0200 +4W4 C14 C15 SINGLE y 1.392 0.0159 1.392 0.0159 +4W4 C2 C3 SINGLE n 1.516 0.0200 1.516 0.0200 +4W4 C3 C4 SINGLE n 1.521 0.0200 1.521 0.0200 +4W4 C13 C14 SINGLE n 1.506 0.0100 1.506 0.0100 +4W4 C25 N26 SINGLE n 1.397 0.0100 1.397 0.0100 +4W4 C5 N26 SINGLE n 1.364 0.0200 1.364 0.0200 +4W4 C11 N12 SINGLE n 1.357 0.0118 1.357 0.0118 +4W4 N12 C13 SINGLE n 1.445 0.0100 1.445 0.0100 +4W4 N9 C25 SINGLE y 1.377 0.0177 1.377 0.0177 +4W4 N10 C11 DOUBLE y 1.339 0.0162 1.339 0.0162 +4W4 C4 C5 SINGLE n 1.501 0.0100 1.501 0.0100 +4W4 C5 C6 DOUBLE n 1.353 0.0100 1.353 0.0100 +4W4 N9 N10 SINGLE y 1.386 0.0100 1.386 0.0100 +4W4 C7 N9 SINGLE n 1.361 0.0200 1.361 0.0200 +4W4 C6 C7 SINGLE n 1.449 0.0200 1.449 0.0200 +4W4 C7 O8 DOUBLE n 1.237 0.0200 1.237 0.0200 +4W4 C1 H1 SINGLE n 1.092 0.0100 0.976 0.0140 +4W4 C1 H2 SINGLE n 1.092 0.0100 0.976 0.0140 +4W4 C1 H3 SINGLE n 1.092 0.0100 0.976 0.0140 +4W4 C2 H4 SINGLE n 1.092 0.0100 0.981 0.0155 +4W4 C2 H5 SINGLE n 1.092 0.0100 0.981 0.0155 +4W4 C3 H6 SINGLE n 1.092 0.0100 0.982 0.0161 +4W4 C3 H7 SINGLE n 1.092 0.0100 0.982 0.0161 +4W4 C4 H8 SINGLE n 1.092 0.0100 0.980 0.0200 +4W4 C4 H9 SINGLE n 1.092 0.0100 0.980 0.0200 +4W4 C6 H10 SINGLE n 1.085 0.0150 0.945 0.0200 +4W4 N12 H12 SINGLE n 1.013 0.0120 0.851 0.0200 +4W4 C13 H13 SINGLE n 1.092 0.0100 0.982 0.0200 +4W4 C13 H14 SINGLE n 1.092 0.0100 0.982 0.0200 +4W4 C15 H15 SINGLE n 1.085 0.0150 0.944 0.0143 +4W4 C16 H16 SINGLE n 1.085 0.0150 0.939 0.0151 +4W4 C19 H17 SINGLE n 1.085 0.0150 0.946 0.0100 +4W4 N26 H11 SINGLE n 1.013 0.0120 0.880 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -126,83 +175,84 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -4W4 C2 C1 H1 109.554 1.50 -4W4 C2 C1 H2 109.554 1.50 -4W4 C2 C1 H3 109.554 1.50 -4W4 H1 C1 H2 109.380 1.50 -4W4 H1 C1 H3 109.380 1.50 -4W4 H2 C1 H3 109.380 1.50 -4W4 C1 C2 C3 113.454 1.50 -4W4 C1 C2 H4 108.918 1.50 -4W4 C1 C2 H5 108.918 1.50 -4W4 C3 C2 H4 108.809 1.50 -4W4 C3 C2 H5 108.809 1.50 -4W4 H4 C2 H5 107.763 1.50 -4W4 C2 C3 C4 114.388 1.84 -4W4 C2 C3 H6 109.042 1.50 -4W4 C2 C3 H7 109.042 1.50 -4W4 C4 C3 H6 108.607 1.50 -4W4 C4 C3 H7 108.607 1.50 -4W4 H6 C3 H7 107.673 1.50 -4W4 C3 C4 C5 113.184 1.58 -4W4 C3 C4 H8 108.912 1.50 -4W4 C3 C4 H9 108.912 1.50 -4W4 C5 C4 H8 108.667 1.50 -4W4 C5 C4 H9 108.667 1.50 -4W4 H8 C4 H9 107.680 1.50 -4W4 N26 C5 C4 117.810 1.58 -4W4 N26 C5 C6 119.408 1.50 -4W4 C4 C5 C6 122.782 1.58 -4W4 C5 C6 C7 119.958 1.50 -4W4 C5 C6 H10 119.977 1.50 -4W4 C7 C6 H10 120.064 1.50 -4W4 N9 C7 C6 119.492 3.00 -4W4 N9 C7 O8 119.492 3.00 -4W4 C6 C7 O8 121.016 2.72 -4W4 C25 N9 N10 111.210 1.50 -4W4 C25 N9 C7 109.471 3.00 -4W4 N10 N9 C7 109.471 3.00 -4W4 C11 N10 N9 104.585 1.50 -4W4 C22 C11 N12 127.292 2.73 -4W4 C22 C11 N10 109.116 1.50 -4W4 N12 C11 N10 123.591 2.83 -4W4 C11 N12 C13 120.243 2.32 -4W4 C11 N12 H12 118.886 1.87 -4W4 C13 N12 H12 120.871 1.50 -4W4 C14 C13 N12 114.801 1.50 -4W4 C14 C13 H13 109.005 1.50 -4W4 C14 C13 H14 109.005 1.50 -4W4 N12 C13 H13 108.623 1.50 -4W4 N12 C13 H14 108.623 1.50 -4W4 H13 C13 H14 107.855 1.50 -4W4 C20 C14 C15 117.457 1.50 -4W4 C20 C14 C13 121.847 1.50 -4W4 C15 C14 C13 120.696 1.50 -4W4 C16 C15 C14 120.868 1.50 -4W4 C16 C15 H15 119.318 1.50 -4W4 C14 C15 H15 119.815 1.50 -4W4 C17 C16 C15 119.033 1.50 -4W4 C17 C16 H16 120.456 1.50 -4W4 C15 C16 H16 120.511 1.50 -4W4 CL1 C17 C19 118.992 1.50 -4W4 CL1 C17 C16 119.635 1.50 -4W4 C19 C17 C16 121.373 1.50 -4W4 C17 C19 C20 118.267 1.50 -4W4 C17 C19 H17 121.120 1.50 -4W4 C20 C19 H17 120.613 1.50 -4W4 C19 C20 F21 118.868 1.50 -4W4 C19 C20 C14 123.002 1.50 -4W4 F21 C20 C14 118.130 1.50 -4W4 C23 C22 C25 126.503 2.25 -4W4 C23 C22 C11 127.387 3.00 -4W4 C25 C22 C11 106.111 1.50 -4W4 N24 C23 C22 178.257 1.50 -4W4 C22 C25 N26 131.422 1.93 -4W4 C22 C25 N9 108.350 1.50 -4W4 N26 C25 N9 120.245 2.04 -4W4 C25 N26 C5 118.410 2.03 -4W4 C25 N26 H11 120.382 3.00 -4W4 C5 N26 H11 121.208 2.36 +4W4 C2 C1 H1 109.544 1.50 +4W4 C2 C1 H2 109.544 1.50 +4W4 C2 C1 H3 109.544 1.50 +4W4 H1 C1 H2 109.381 1.50 +4W4 H1 C1 H3 109.381 1.50 +4W4 H2 C1 H3 109.381 1.50 +4W4 C1 C2 C3 113.320 2.88 +4W4 C1 C2 H4 108.861 1.94 +4W4 C1 C2 H5 108.861 1.94 +4W4 C3 C2 H4 108.864 1.50 +4W4 C3 C2 H5 108.864 1.50 +4W4 H4 C2 H5 107.740 2.11 +4W4 C2 C3 C4 114.140 3.00 +4W4 C2 C3 H6 108.963 1.50 +4W4 C2 C3 H7 108.963 1.50 +4W4 C4 C3 H6 108.705 1.50 +4W4 C4 C3 H7 108.705 1.50 +4W4 H6 C3 H7 107.600 1.65 +4W4 C3 C4 C5 114.035 3.00 +4W4 C3 C4 H8 108.755 1.50 +4W4 C3 C4 H9 108.755 1.50 +4W4 C5 C4 H8 108.659 1.85 +4W4 C5 C4 H9 108.659 1.85 +4W4 H8 C4 H9 107.625 1.50 +4W4 N26 C5 C4 118.332 2.96 +4W4 N26 C5 C6 119.225 1.50 +4W4 C4 C5 C6 122.443 2.09 +4W4 C5 C6 C7 120.225 1.50 +4W4 C5 C6 H10 119.808 1.83 +4W4 C7 C6 H10 119.967 1.50 +4W4 N9 C7 C6 119.888 3.00 +4W4 N9 C7 O8 120.049 1.60 +4W4 C6 C7 O8 120.063 3.00 +4W4 C25 N9 N10 110.364 2.47 +4W4 C25 N9 C7 120.797 3.00 +4W4 N10 N9 C7 128.839 3.00 +4W4 C11 N10 N9 104.731 1.50 +4W4 C22 C11 N12 127.321 1.54 +4W4 C22 C11 N10 109.268 3.00 +4W4 N12 C11 N10 123.411 3.00 +4W4 C11 N12 C13 123.415 1.76 +4W4 C11 N12 H12 119.132 3.00 +4W4 C13 N12 H12 117.453 3.00 +4W4 C14 C13 N12 113.596 3.00 +4W4 C14 C13 H13 109.011 1.50 +4W4 C14 C13 H14 109.011 1.50 +4W4 N12 C13 H13 108.883 1.50 +4W4 N12 C13 H14 108.883 1.50 +4W4 H13 C13 H14 107.933 1.50 +4W4 C20 C14 C15 117.788 1.79 +4W4 C20 C14 C13 121.842 2.53 +4W4 C15 C14 C13 120.370 2.06 +4W4 C16 C15 C14 120.956 1.50 +4W4 C16 C15 H15 119.398 1.50 +4W4 C14 C15 H15 119.645 1.50 +4W4 C17 C16 C15 119.166 1.50 +4W4 C17 C16 H16 120.405 1.50 +4W4 C15 C16 H16 120.429 1.50 +4W4 CL1 C17 C19 118.834 1.50 +4W4 CL1 C17 C16 119.555 1.50 +4W4 C19 C17 C16 121.611 1.50 +4W4 C17 C19 C20 117.419 1.50 +4W4 C17 C19 H17 121.308 1.50 +4W4 C20 C19 H17 121.273 1.50 +4W4 C19 C20 F21 118.432 1.50 +4W4 C19 C20 C14 123.060 1.50 +4W4 F21 C20 C14 118.508 1.50 +4W4 C23 C22 C25 126.591 3.00 +4W4 C23 C22 C11 125.660 3.00 +4W4 C25 C22 C11 107.749 3.00 +4W4 N24 C23 C22 180.000 3.00 +4W4 C22 C25 N26 131.946 3.00 +4W4 C22 C25 N9 107.889 1.50 +4W4 N26 C25 N9 120.165 1.52 +4W4 C25 N26 C5 119.700 3.00 +4W4 C25 N26 H11 120.349 1.50 +4W4 C5 N26 H11 119.951 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -213,85 +263,120 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -4W4 sp3_sp3_1 H1 C1 C2 C3 180.000 10.0 3 -4W4 sp2_sp2_17 C22 C11 N12 C13 180.000 5.0 2 -4W4 const_12 N12 C11 C22 C23 0.000 10.0 2 -4W4 sp2_sp3_8 C11 N12 C13 C14 120.000 10.0 6 -4W4 sp2_sp3_2 C20 C14 C13 N12 -90.000 10.0 6 -4W4 const_37 C13 C14 C15 C16 180.000 10.0 2 -4W4 const_18 C13 C14 C20 F21 0.000 10.0 2 -4W4 const_31 C14 C15 C16 C17 0.000 10.0 2 -4W4 const_28 C15 C16 C17 CL1 180.000 10.0 2 -4W4 const_25 CL1 C17 C19 C20 180.000 10.0 2 -4W4 const_20 C17 C19 C20 F21 180.000 10.0 2 -4W4 sp3_sp3_10 C1 C2 C3 C4 180.000 10.0 3 -4W4 other_tor_1 N24 C23 C22 C25 90.000 10.0 1 -4W4 const_sp2_sp2_8 C23 C22 C25 N26 0.000 5.0 2 -4W4 sp2_sp2_7 C22 C25 N26 C5 180.000 5.0 2 -4W4 sp3_sp3_19 C2 C3 C4 C5 180.000 10.0 3 -4W4 sp2_sp3_14 N26 C5 C4 C3 -90.000 10.0 6 -4W4 sp2_sp2_3 C4 C5 N26 C25 180.000 5.0 2 -4W4 sp2_sp2_23 C4 C5 C6 C7 180.000 5.0 2 -4W4 sp2_sp2_14 C5 C6 C7 O8 180.000 5.0 2 -4W4 sp2_sp2_11 O8 C7 N9 C25 180.000 5.0 2 -4W4 const_sp2_sp2_1 C22 C25 N9 N10 0.000 5.0 2 -4W4 const_39 C11 N10 N9 C25 0.000 10.0 2 -4W4 const_14 N12 C11 N10 N9 180.000 10.0 2 +4W4 sp3_sp3_1 H1 C1 C2 C3 180.000 10.0 3 +4W4 sp2_sp2_1 C22 C11 N12 C13 180.000 5.0 2 +4W4 const_0 N12 C11 C22 C23 0.000 0.0 1 +4W4 sp2_sp3_1 C11 N12 C13 C14 120.000 20.0 6 +4W4 sp2_sp3_2 C20 C14 C13 N12 -90.000 20.0 6 +4W4 const_1 C13 C14 C15 C16 180.000 0.0 1 +4W4 const_2 C13 C14 C20 F21 0.000 0.0 1 +4W4 const_3 C14 C15 C16 C17 0.000 0.0 1 +4W4 const_4 C15 C16 C17 CL1 180.000 0.0 1 +4W4 const_5 CL1 C17 C19 C20 180.000 0.0 1 +4W4 const_6 C17 C19 C20 F21 180.000 0.0 1 +4W4 sp3_sp3_2 C1 C2 C3 C4 180.000 10.0 3 +4W4 const_7 C23 C22 C25 N26 0.000 0.0 1 +4W4 sp2_sp2_2 C22 C25 N26 C5 180.000 5.0 1 +4W4 sp3_sp3_3 C2 C3 C4 C5 180.000 10.0 3 +4W4 sp2_sp3_3 N26 C5 C4 C3 -90.000 20.0 6 +4W4 sp2_sp2_3 C4 C5 N26 C25 180.000 5.0 1 +4W4 sp2_sp2_4 C4 C5 C6 C7 180.000 5.0 1 +4W4 sp2_sp2_5 C5 C6 C7 O8 180.000 5.0 1 +4W4 sp2_sp2_6 O8 C7 N9 C25 180.000 5.0 1 +4W4 const_8 C22 C25 N9 N10 0.000 0.0 1 +4W4 const_9 C11 N10 N9 C25 0.000 0.0 1 +4W4 const_10 N12 C11 N10 N9 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -4W4 plan-1 C11 0.020 -4W4 plan-1 C22 0.020 -4W4 plan-1 C23 0.020 -4W4 plan-1 C25 0.020 -4W4 plan-1 C4 0.020 -4W4 plan-1 C5 0.020 -4W4 plan-1 C6 0.020 -4W4 plan-1 C7 0.020 -4W4 plan-1 H10 0.020 -4W4 plan-1 H11 0.020 -4W4 plan-1 N10 0.020 -4W4 plan-1 N12 0.020 -4W4 plan-1 N26 0.020 -4W4 plan-1 N9 0.020 -4W4 plan-1 O8 0.020 -4W4 plan-2 C13 0.020 -4W4 plan-2 C14 0.020 -4W4 plan-2 C15 0.020 -4W4 plan-2 C16 0.020 -4W4 plan-2 C17 0.020 -4W4 plan-2 C19 0.020 -4W4 plan-2 C20 0.020 -4W4 plan-2 CL1 0.020 -4W4 plan-2 F21 0.020 -4W4 plan-2 H15 0.020 -4W4 plan-2 H16 0.020 -4W4 plan-2 H17 0.020 -4W4 plan-3 C11 0.020 -4W4 plan-3 C13 0.020 -4W4 plan-3 H12 0.020 -4W4 plan-3 N12 0.020 +4W4 plan-1 C11 0.020 +4W4 plan-1 C22 0.020 +4W4 plan-1 C23 0.020 +4W4 plan-1 C25 0.020 +4W4 plan-1 C7 0.020 +4W4 plan-1 N10 0.020 +4W4 plan-1 N12 0.020 +4W4 plan-1 N26 0.020 +4W4 plan-1 N9 0.020 +4W4 plan-2 C13 0.020 +4W4 plan-2 C14 0.020 +4W4 plan-2 C15 0.020 +4W4 plan-2 C16 0.020 +4W4 plan-2 C17 0.020 +4W4 plan-2 C19 0.020 +4W4 plan-2 C20 0.020 +4W4 plan-2 CL1 0.020 +4W4 plan-2 F21 0.020 +4W4 plan-2 H15 0.020 +4W4 plan-2 H16 0.020 +4W4 plan-2 H17 0.020 +4W4 plan-3 C4 0.020 +4W4 plan-3 C5 0.020 +4W4 plan-3 C6 0.020 +4W4 plan-3 N26 0.020 +4W4 plan-4 C5 0.020 +4W4 plan-4 C6 0.020 +4W4 plan-4 C7 0.020 +4W4 plan-4 H10 0.020 +4W4 plan-5 C6 0.020 +4W4 plan-5 C7 0.020 +4W4 plan-5 N9 0.020 +4W4 plan-5 O8 0.020 +4W4 plan-6 C11 0.020 +4W4 plan-6 C13 0.020 +4W4 plan-6 H12 0.020 +4W4 plan-6 N12 0.020 +4W4 plan-7 C25 0.020 +4W4 plan-7 C5 0.020 +4W4 plan-7 H11 0.020 +4W4 plan-7 N26 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +4W4 ring-1 N9 YES +4W4 ring-1 N10 YES +4W4 ring-1 C11 YES +4W4 ring-1 C22 YES +4W4 ring-1 C25 YES +4W4 ring-2 C14 YES +4W4 ring-2 C15 YES +4W4 ring-2 C16 YES +4W4 ring-2 C17 YES +4W4 ring-2 C19 YES +4W4 ring-2 C20 YES +4W4 ring-3 C5 NO +4W4 ring-3 C6 NO +4W4 ring-3 C7 NO +4W4 ring-3 N9 NO +4W4 ring-3 C25 NO +4W4 ring-3 N26 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -4W4 SMILES ACDLabs 12.01 CCCCC3=CC(=O)n2nc(NCc1ccc(cc1F)Cl)c(c2N3)C#N -4W4 InChI InChI 1.03 InChI=1S/C18H17ClFN5O/c1-2-3-4-13-8-16(26)25-18(23-13)14(9-21)17(24-25)22-10-11-5-6-12(19)7-15(11)20/h5-8,23H,2-4,10H2,1H3,(H,22,24) -4W4 InChIKey InChI 1.03 MRXJYWNXFPIXSE-UHFFFAOYSA-N -4W4 SMILES_CANONICAL CACTVS 3.385 CCCCC1=CC(=O)n2nc(NCc3ccc(Cl)cc3F)c(C#N)c2N1 -4W4 SMILES CACTVS 3.385 CCCCC1=CC(=O)n2nc(NCc3ccc(Cl)cc3F)c(C#N)c2N1 -4W4 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 CCCCC1=CC(=O)n2c(c(c(n2)NCc3ccc(cc3F)Cl)C#N)N1 -4W4 SMILES "OpenEye OEToolkits" 1.9.2 CCCCC1=CC(=O)n2c(c(c(n2)NCc3ccc(cc3F)Cl)C#N)N1 +4W4 SMILES ACDLabs 12.01 "CCCCC3=CC(=O)n2nc(NCc1ccc(cc1F)Cl)c(c2N3)C#N" +4W4 InChI InChI 1.03 "InChI=1S/C18H17ClFN5O/c1-2-3-4-13-8-16(26)25-18(23-13)14(9-21)17(24-25)22-10-11-5-6-12(19)7-15(11)20/h5-8,23H,2-4,10H2,1H3,(H,22,24)" +4W4 InChIKey InChI 1.03 MRXJYWNXFPIXSE-UHFFFAOYSA-N +4W4 SMILES_CANONICAL CACTVS 3.385 "CCCCC1=CC(=O)n2nc(NCc3ccc(Cl)cc3F)c(C#N)c2N1" +4W4 SMILES CACTVS 3.385 "CCCCC1=CC(=O)n2nc(NCc3ccc(Cl)cc3F)c(C#N)c2N1" +4W4 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCC1=CC(=O)n2c(c(c(n2)NCc3ccc(cc3F)Cl)C#N)N1" +4W4 SMILES "OpenEye OEToolkits" 1.9.2 "CCCCC1=CC(=O)n2c(c(c(n2)NCc3ccc(cc3F)Cl)C#N)N1" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -4W4 acedrg 243 "dictionary generator" -4W4 acedrg_database 11 "data source" -4W4 rdkit 2017.03.2 "Chemoinformatics tool" -4W4 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4W4 acedrg 326 "dictionary generator" +4W4 acedrg_database 12 "data source" +4W4 rdkit 2023.03.3 "Chemoinformatics tool" +4W4 servalcat 0.4.120 'optimization tool' diff --git a/4/4W6.cif b/4/4W6.cif index cf19008f1..352e97f6b 100644 --- a/4/4W6.cif +++ b/4/4W6.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,115 +7,164 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -4W6 4W6 7-oxo-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-5-propyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile NON-POLYMER 42 23 . -# +4W6 4W6 "7-oxo-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-5-propyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile" NON-POLYMER 42 23 . + data_comp_4W6 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -4W6 C1 C CH3 0 -4.332 39.433 22.377 -4W6 C2 C CH2 0 -5.509 38.726 21.724 -4W6 C3 C CH2 0 -6.584 38.367 22.744 -4W6 C4 C CR6 0 -7.405 39.545 23.188 -4W6 C5 C CR16 0 -7.307 40.084 24.466 -4W6 C6 C CR6 0 -8.084 41.171 24.829 -4W6 O7 O O 0 -8.004 41.652 25.957 -4W6 N8 N NT 0 -8.954 41.703 23.895 -4W6 N9 N NRD5 0 -9.793 42.761 24.059 -4W6 C10 C CR5 0 -10.432 42.898 22.872 -4W6 C11 C CH2 0 -11.445 43.974 22.678 -4W6 C12 C C 0 -10.902 45.248 22.044 -4W6 O13 O O 0 -9.715 45.356 21.790 -4W6 N14 N NR5 0 -11.763 46.255 21.761 -4W6 C15 C CH2 0 -11.369 47.517 21.110 -4W6 C16 C CH2 0 -12.688 48.098 20.650 -4W6 C17 C CH2 0 -13.658 47.656 21.696 -4W6 C18 C CH2 0 -13.207 46.254 22.061 -4W6 C19 C CR5 0 -10.001 41.941 21.977 -4W6 C20 C CSP 0 -10.443 41.772 20.638 -4W6 N21 N NSP 0 -10.818 41.602 19.565 -4W6 C22 C CR56 0 -9.049 41.173 22.639 -4W6 N23 N NR6 0 -8.281 40.094 22.269 -4W6 H1 H H 0 -3.622 39.555 21.722 -4W6 H2 H H 0 -3.999 38.897 23.117 -4W6 H3 H H 0 -4.616 40.302 22.709 -4W6 H4 H H 0 -5.192 37.907 21.281 -4W6 H5 H H 0 -5.896 39.310 21.033 -4W6 H6 H H 0 -6.156 37.965 23.529 -4W6 H7 H H 0 -7.181 37.696 22.352 -4W6 H8 H H 0 -6.710 39.707 25.088 -4W6 H10 H H 0 -11.837 44.198 23.551 -4W6 H11 H H 0 -12.168 43.622 22.112 -4W6 H12 H H 0 -10.920 48.115 21.743 -4W6 H13 H H 0 -10.772 47.352 20.350 -4W6 H14 H H 0 -12.938 47.747 19.770 -4W6 H15 H H 0 -12.644 49.075 20.604 -4W6 H16 H H 0 -14.571 47.648 21.344 -4W6 H17 H H 0 -13.622 48.247 22.476 -4W6 H18 H H 0 -13.369 46.070 23.009 -4W6 H19 H H 0 -13.677 45.583 21.523 -4W6 H9 H H 0 -8.352 39.764 21.462 +4W6 C1 C1 C CH3 0 6.257 0.812 1.815 +4W6 C2 C2 C CH2 0 5.082 0.966 0.853 +4W6 C3 C3 C CH2 0 4.887 -0.251 -0.050 +4W6 C4 C4 C CR6 0 3.634 -0.185 -0.879 +4W6 C5 C5 C CR16 0 3.625 0.240 -2.169 +4W6 C6 C6 C CR6 0 2.368 0.286 -2.905 +4W6 O7 O1 O O 0 2.358 0.670 -4.082 +4W6 N8 N1 N NH0 0 1.202 -0.093 -2.295 +4W6 N9 N2 N N20 0 -0.094 -0.127 -2.772 +4W6 C10 C7 C CR5 0 -0.852 -0.581 -1.757 +4W6 C11 C8 C CH2 0 -2.325 -0.739 -1.932 +4W6 C12 C9 C C 0 -3.109 0.342 -1.199 +4W6 O13 O2 O O 0 -2.982 1.471 -1.663 +4W6 N14 N3 N NH0 0 -3.871 0.100 -0.101 +4W6 C15 C10 C CH2 0 -4.510 1.206 0.636 +4W6 C16 C11 C CH2 0 -5.479 0.533 1.580 +4W6 C17 C12 C CH2 0 -4.870 -0.799 1.846 +4W6 C18 C13 C CH2 0 -4.229 -1.185 0.534 +4W6 C19 C14 C CR5 0 -0.095 -0.838 -0.644 +4W6 C20 C15 C CSP 0 -0.524 -1.323 0.621 +4W6 N21 N4 N NSP 0 -0.852 -1.713 1.644 +4W6 C22 C16 C CR56 0 1.227 -0.523 -0.991 +4W6 N23 N5 N NH1 0 2.437 -0.576 -0.291 +4W6 H1 H1 H H 0 6.336 1.617 2.362 +4W6 H2 H2 H H 0 7.083 0.684 1.310 +4W6 H3 H3 H H 0 6.109 0.041 2.395 +4W6 H4 H4 H H 0 5.229 1.761 0.294 +4W6 H5 H5 H H 0 4.261 1.116 1.372 +4W6 H6 H6 H H 0 4.848 -1.060 0.505 +4W6 H7 H7 H H 0 5.665 -0.335 -0.645 +4W6 H8 H8 H H 0 4.429 0.507 -2.591 +4W6 H10 H10 H H 0 -2.543 -0.692 -2.887 +4W6 H11 H11 H H 0 -2.595 -1.624 -1.615 +4W6 H12 H12 H H 0 -3.841 1.728 1.133 +4W6 H13 H13 H H 0 -4.985 1.810 0.022 +4W6 H14 H14 H H 0 -6.363 0.439 1.166 +4W6 H15 H15 H H 0 -5.571 1.046 2.410 +4W6 H16 H16 H H 0 -5.555 -1.450 2.104 +4W6 H17 H17 H H 0 -4.200 -0.743 2.561 +4W6 H18 H18 H H 0 -4.858 -1.689 -0.029 +4W6 H19 H19 H H 0 -3.433 -1.738 0.686 +4W6 H9 H9 H H 0 2.443 -0.864 0.544 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4W6 C1 C(CCHH)(H)3 +4W6 C2 C(CC[6]HH)(CH3)(H)2 +4W6 C3 C(C[6]C[6]N[6])(CCHH)(H)2 +4W6 C4 C[6](N[6]C[5a,6]H)(C[6]C[6]H)(CCHH){1|C<3>,1|N<3>,1|O<1>} +4W6 C5 C[6](C[6]N[5a,6]O)(C[6]N[6]C)(H){1|C<3>,1|H<1>,1|N<2>} +4W6 C6 C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(O){1|C<4>,1|N<3>,2|C<3>} +4W6 O7 O(C[6]N[5a,6]C[6]) +4W6 N8 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]O){1|C<2>,1|C<3>,1|C<4>,2|H<1>} +4W6 N9 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C){1|C<2>,1|C<3>,1|N<3>,1|O<1>} +4W6 C10 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(CCHH){1|C<3>,1|N<3>} +4W6 C11 C(C[5a]C[5a]N[5a])(CN[5]O)(H)2 +4W6 C12 C(N[5]C[5]2)(CC[5a]HH)(O) +4W6 O13 O(CN[5]C) +4W6 N14 N[5](C[5]C[5]HH)2(CCO){4|H<1>} +4W6 C15 C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>} +4W6 C16 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,2|H<1>} +4W6 C17 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,2|H<1>} +4W6 C18 C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>} +4W6 C19 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]C)(CN){1|H<1>,2|C<3>} +4W6 C20 C(C[5a]C[5a,6]C[5a])(N) +4W6 N21 N(CC[5a]) +4W6 C22 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]H){1|C<3>,1|O<1>,2|C<4>} +4W6 N23 N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]C)(H){1|C<2>,1|H<1>,1|N<2>,2|C<3>} +4W6 H1 H(CCHH) +4W6 H2 H(CCHH) +4W6 H3 H(CCHH) +4W6 H4 H(CCCH) +4W6 H5 H(CCCH) +4W6 H6 H(CC[6]CH) +4W6 H7 H(CC[6]CH) +4W6 H8 H(C[6]C[6]2) +4W6 H10 H(CC[5a]CH) +4W6 H11 H(CC[5a]CH) +4W6 H12 H(C[5]C[5]N[5]H) +4W6 H13 H(C[5]C[5]N[5]H) +4W6 H14 H(C[5]C[5]2H) +4W6 H15 H(C[5]C[5]2H) +4W6 H16 H(C[5]C[5]2H) +4W6 H17 H(C[5]C[5]2H) +4W6 H18 H(C[5]C[5]N[5]H) +4W6 H19 H(C[5]C[5]N[5]H) +4W6 H9 H(N[6]C[5a,6]C[6]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -4W6 C20 N21 TRIPLE n 1.149 0.0200 1.149 0.0200 -4W6 C15 C16 SINGLE n 1.516 0.0140 1.516 0.0140 -4W6 C16 C17 SINGLE n 1.500 0.0200 1.500 0.0200 -4W6 C19 C20 SINGLE n 1.420 0.0100 1.420 0.0100 -4W6 N14 C15 SINGLE n 1.471 0.0104 1.471 0.0104 -4W6 C17 C18 SINGLE n 1.516 0.0140 1.516 0.0140 -4W6 C1 C2 SINGLE n 1.520 0.0121 1.520 0.0121 -4W6 C2 C3 SINGLE n 1.525 0.0100 1.525 0.0100 -4W6 C12 O13 DOUBLE n 1.216 0.0100 1.216 0.0100 -4W6 N14 C18 SINGLE n 1.471 0.0104 1.471 0.0104 -4W6 C12 N14 SINGLE n 1.345 0.0146 1.345 0.0146 -4W6 C19 C22 DOUBLE y 1.403 0.0200 1.403 0.0200 -4W6 C10 C19 SINGLE y 1.358 0.0182 1.358 0.0182 -4W6 C22 N23 SINGLE y 1.364 0.0200 1.364 0.0200 -4W6 C4 N23 SINGLE y 1.378 0.0100 1.378 0.0100 -4W6 C11 C12 SINGLE n 1.515 0.0145 1.515 0.0145 -4W6 N8 C22 SINGLE y 1.396 0.0200 1.396 0.0200 -4W6 C3 C4 SINGLE n 1.503 0.0121 1.503 0.0121 -4W6 C10 C11 SINGLE n 1.490 0.0100 1.490 0.0100 -4W6 N9 C10 DOUBLE y 1.327 0.0199 1.327 0.0199 -4W6 C4 C5 DOUBLE y 1.375 0.0171 1.375 0.0171 -4W6 N8 N9 SINGLE y 1.366 0.0181 1.366 0.0181 -4W6 C6 N8 SINGLE y 1.379 0.0122 1.379 0.0122 -4W6 C5 C6 SINGLE y 1.369 0.0200 1.369 0.0200 -4W6 C6 O7 DOUBLE n 1.228 0.0150 1.228 0.0150 -4W6 C1 H1 SINGLE n 1.089 0.0100 0.973 0.0157 -4W6 C1 H2 SINGLE n 1.089 0.0100 0.973 0.0157 -4W6 C1 H3 SINGLE n 1.089 0.0100 0.973 0.0157 -4W6 C2 H4 SINGLE n 1.089 0.0100 0.984 0.0155 -4W6 C2 H5 SINGLE n 1.089 0.0100 0.984 0.0155 -4W6 C3 H6 SINGLE n 1.089 0.0100 0.980 0.0127 -4W6 C3 H7 SINGLE n 1.089 0.0100 0.980 0.0127 -4W6 C5 H8 SINGLE n 1.082 0.0130 0.941 0.0156 -4W6 C11 H10 SINGLE n 1.089 0.0100 0.983 0.0200 -4W6 C11 H11 SINGLE n 1.089 0.0100 0.983 0.0200 -4W6 C15 H12 SINGLE n 1.089 0.0100 0.980 0.0138 -4W6 C15 H13 SINGLE n 1.089 0.0100 0.980 0.0138 -4W6 C16 H14 SINGLE n 1.089 0.0100 0.979 0.0132 -4W6 C16 H15 SINGLE n 1.089 0.0100 0.979 0.0132 -4W6 C17 H16 SINGLE n 1.089 0.0100 0.979 0.0132 -4W6 C17 H17 SINGLE n 1.089 0.0100 0.979 0.0132 -4W6 C18 H18 SINGLE n 1.089 0.0100 0.980 0.0138 -4W6 C18 H19 SINGLE n 1.089 0.0100 0.980 0.0138 -4W6 N23 H9 SINGLE n 1.016 0.0100 0.875 0.0200 +4W6 C20 N21 TRIPLE n 1.143 0.0100 1.143 0.0100 +4W6 C15 C16 SINGLE n 1.513 0.0195 1.513 0.0195 +4W6 C16 C17 SINGLE n 1.498 0.0200 1.498 0.0200 +4W6 C19 C20 SINGLE n 1.421 0.0100 1.421 0.0100 +4W6 N14 C15 SINGLE n 1.470 0.0100 1.470 0.0100 +4W6 C17 C18 SINGLE n 1.513 0.0195 1.513 0.0195 +4W6 C1 C2 SINGLE n 1.516 0.0200 1.516 0.0200 +4W6 C2 C3 SINGLE n 1.525 0.0100 1.525 0.0100 +4W6 C12 O13 DOUBLE n 1.222 0.0142 1.222 0.0142 +4W6 N14 C18 SINGLE n 1.470 0.0100 1.470 0.0100 +4W6 C12 N14 SINGLE n 1.343 0.0108 1.343 0.0108 +4W6 C19 C22 DOUBLE y 1.413 0.0200 1.413 0.0200 +4W6 C10 C19 SINGLE y 1.366 0.0188 1.366 0.0188 +4W6 C22 N23 SINGLE n 1.397 0.0100 1.397 0.0100 +4W6 C4 N23 SINGLE n 1.364 0.0200 1.364 0.0200 +4W6 C11 C12 SINGLE n 1.514 0.0117 1.514 0.0117 +4W6 N8 C22 SINGLE y 1.377 0.0177 1.377 0.0177 +4W6 C3 C4 SINGLE n 1.501 0.0100 1.501 0.0100 +4W6 C10 C11 SINGLE n 1.489 0.0191 1.489 0.0191 +4W6 N9 C10 DOUBLE y 1.333 0.0200 1.333 0.0200 +4W6 C4 C5 DOUBLE n 1.353 0.0100 1.353 0.0100 +4W6 N8 N9 SINGLE y 1.380 0.0124 1.380 0.0124 +4W6 C6 N8 SINGLE n 1.361 0.0200 1.361 0.0200 +4W6 C5 C6 SINGLE n 1.449 0.0200 1.449 0.0200 +4W6 C6 O7 DOUBLE n 1.237 0.0200 1.237 0.0200 +4W6 C1 H1 SINGLE n 1.092 0.0100 0.976 0.0140 +4W6 C1 H2 SINGLE n 1.092 0.0100 0.976 0.0140 +4W6 C1 H3 SINGLE n 1.092 0.0100 0.976 0.0140 +4W6 C2 H4 SINGLE n 1.092 0.0100 0.983 0.0156 +4W6 C2 H5 SINGLE n 1.092 0.0100 0.983 0.0156 +4W6 C3 H6 SINGLE n 1.092 0.0100 0.980 0.0200 +4W6 C3 H7 SINGLE n 1.092 0.0100 0.980 0.0200 +4W6 C5 H8 SINGLE n 1.085 0.0150 0.945 0.0200 +4W6 C11 H10 SINGLE n 1.092 0.0100 0.981 0.0180 +4W6 C11 H11 SINGLE n 1.092 0.0100 0.981 0.0180 +4W6 C15 H12 SINGLE n 1.092 0.0100 0.983 0.0200 +4W6 C15 H13 SINGLE n 1.092 0.0100 0.983 0.0200 +4W6 C16 H14 SINGLE n 1.092 0.0100 0.980 0.0127 +4W6 C16 H15 SINGLE n 1.092 0.0100 0.980 0.0127 +4W6 C17 H16 SINGLE n 1.092 0.0100 0.980 0.0127 +4W6 C17 H17 SINGLE n 1.092 0.0100 0.980 0.0127 +4W6 C18 H18 SINGLE n 1.092 0.0100 0.983 0.0200 +4W6 C18 H19 SINGLE n 1.092 0.0100 0.983 0.0200 +4W6 N23 H9 SINGLE n 1.013 0.0120 0.880 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -124,86 +172,87 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -4W6 C2 C1 H1 109.562 1.50 -4W6 C2 C1 H2 109.562 1.50 -4W6 C2 C1 H3 109.562 1.50 -4W6 H1 C1 H2 109.380 1.50 -4W6 H1 C1 H3 109.380 1.50 -4W6 H2 C1 H3 109.380 1.50 -4W6 C1 C2 C3 111.439 1.50 -4W6 C1 C2 H4 109.249 1.50 -4W6 C1 C2 H5 109.249 1.50 -4W6 C3 C2 H4 109.359 1.50 -4W6 C3 C2 H5 109.359 1.50 -4W6 H4 C2 H5 107.693 1.50 -4W6 C2 C3 C4 113.184 1.58 -4W6 C2 C3 H6 108.674 1.50 -4W6 C2 C3 H7 108.674 1.50 -4W6 C4 C3 H6 108.667 1.50 -4W6 C4 C3 H7 108.667 1.50 -4W6 H6 C3 H7 107.680 1.50 -4W6 N23 C4 C3 117.810 1.58 -4W6 N23 C4 C5 119.408 1.50 -4W6 C3 C4 C5 122.782 1.58 -4W6 C4 C5 C6 119.958 1.50 -4W6 C4 C5 H8 119.977 1.50 -4W6 C6 C5 H8 120.064 1.50 -4W6 N8 C6 C5 119.492 3.00 -4W6 N8 C6 O7 119.492 3.00 -4W6 C5 C6 O7 121.016 2.72 -4W6 C22 N8 N9 111.210 1.50 -4W6 C22 N8 C6 109.471 3.00 -4W6 N9 N8 C6 109.471 3.00 -4W6 C10 N9 N8 104.585 1.50 -4W6 C19 C10 C11 129.824 1.50 -4W6 C19 C10 N9 108.299 1.50 -4W6 C11 C10 N9 121.877 1.99 -4W6 C12 C11 C10 112.079 2.81 -4W6 C12 C11 H10 109.078 1.50 -4W6 C12 C11 H11 109.078 1.50 -4W6 C10 C11 H10 108.978 1.50 -4W6 C10 C11 H11 108.978 1.50 -4W6 H10 C11 H11 107.730 1.50 -4W6 O13 C12 N14 120.959 1.54 -4W6 O13 C12 C11 120.730 1.50 -4W6 N14 C12 C11 118.311 1.83 -4W6 C15 N14 C18 110.635 1.50 -4W6 C15 N14 C12 124.683 3.00 -4W6 C18 N14 C12 124.683 3.00 -4W6 C16 C15 N14 103.135 1.50 -4W6 C16 C15 H12 111.171 1.50 -4W6 C16 C15 H13 111.171 1.50 -4W6 N14 C15 H12 111.133 1.50 -4W6 N14 C15 H13 111.133 1.50 -4W6 H12 C15 H13 108.998 1.50 -4W6 C15 C16 C17 104.440 1.79 -4W6 C15 C16 H14 110.793 1.50 -4W6 C15 C16 H15 110.793 1.50 -4W6 C17 C16 H14 110.800 1.50 -4W6 C17 C16 H15 110.800 1.50 -4W6 H14 C16 H15 108.899 1.50 -4W6 C16 C17 C18 104.440 1.79 -4W6 C16 C17 H16 110.800 1.50 -4W6 C16 C17 H17 110.800 1.50 -4W6 C18 C17 H16 110.793 1.50 -4W6 C18 C17 H17 110.793 1.50 -4W6 H16 C17 H17 108.899 1.50 -4W6 C17 C18 N14 103.135 1.50 -4W6 C17 C18 H18 111.171 1.50 -4W6 C17 C18 H19 111.171 1.50 -4W6 N14 C18 H18 111.133 1.50 -4W6 N14 C18 H19 111.133 1.50 -4W6 H18 C18 H19 108.998 1.50 -4W6 C20 C19 C22 126.760 2.25 -4W6 C20 C19 C10 126.872 2.48 -4W6 C22 C19 C10 106.368 1.50 -4W6 N21 C20 C19 178.257 1.50 -4W6 C19 C22 N23 131.422 1.93 -4W6 C19 C22 N8 108.350 1.50 -4W6 N23 C22 N8 120.245 2.04 -4W6 C22 N23 C4 118.410 2.03 -4W6 C22 N23 H9 120.382 3.00 -4W6 C4 N23 H9 121.208 2.36 +4W6 C2 C1 H1 109.544 1.50 +4W6 C2 C1 H2 109.544 1.50 +4W6 C2 C1 H3 109.544 1.50 +4W6 H1 C1 H2 109.381 1.50 +4W6 H1 C1 H3 109.381 1.50 +4W6 H2 C1 H3 109.381 1.50 +4W6 C1 C2 C3 111.612 1.50 +4W6 C1 C2 H4 109.143 1.50 +4W6 C1 C2 H5 109.143 1.50 +4W6 C3 C2 H4 109.310 1.50 +4W6 C3 C2 H5 109.310 1.50 +4W6 H4 C2 H5 107.700 1.50 +4W6 C2 C3 C4 114.035 3.00 +4W6 C2 C3 H6 108.630 1.50 +4W6 C2 C3 H7 108.630 1.50 +4W6 C4 C3 H6 108.659 1.85 +4W6 C4 C3 H7 108.659 1.85 +4W6 H6 C3 H7 107.625 1.50 +4W6 N23 C4 C3 118.332 2.96 +4W6 N23 C4 C5 119.225 1.50 +4W6 C3 C4 C5 122.443 2.09 +4W6 C4 C5 C6 120.225 1.50 +4W6 C4 C5 H8 119.808 1.83 +4W6 C6 C5 H8 119.967 1.50 +4W6 N8 C6 C5 119.888 3.00 +4W6 N8 C6 O7 120.049 1.60 +4W6 C5 C6 O7 120.063 3.00 +4W6 C22 N8 N9 110.212 2.47 +4W6 C22 N8 C6 120.797 3.00 +4W6 N9 N8 C6 128.990 3.00 +4W6 C10 N9 N8 105.050 1.50 +4W6 C19 C10 C11 129.033 3.00 +4W6 C19 C10 N9 109.403 3.00 +4W6 C11 C10 N9 121.564 3.00 +4W6 C12 C11 C10 113.235 2.92 +4W6 C12 C11 H10 109.102 1.50 +4W6 C12 C11 H11 109.102 1.50 +4W6 C10 C11 H10 109.652 1.98 +4W6 C10 C11 H11 109.652 1.98 +4W6 H10 C11 H11 107.728 1.50 +4W6 O13 C12 N14 121.457 2.36 +4W6 O13 C12 C11 120.972 2.75 +4W6 N14 C12 C11 117.571 1.97 +4W6 C15 N14 C18 110.371 1.81 +4W6 C15 N14 C12 124.815 3.00 +4W6 C18 N14 C12 124.815 3.00 +4W6 C16 C15 N14 103.499 1.50 +4W6 C16 C15 H12 111.194 1.50 +4W6 C16 C15 H13 111.194 1.50 +4W6 N14 C15 H12 111.057 1.50 +4W6 N14 C15 H13 111.057 1.50 +4W6 H12 C15 H13 109.021 1.88 +4W6 C15 C16 C17 104.651 3.00 +4W6 C15 C16 H14 110.794 1.50 +4W6 C15 C16 H15 110.794 1.50 +4W6 C17 C16 H14 110.771 1.50 +4W6 C17 C16 H15 110.771 1.50 +4W6 H14 C16 H15 108.871 1.50 +4W6 C16 C17 C18 104.651 3.00 +4W6 C16 C17 H16 110.771 1.50 +4W6 C16 C17 H17 110.771 1.50 +4W6 C18 C17 H16 110.794 1.50 +4W6 C18 C17 H17 110.794 1.50 +4W6 H16 C17 H17 108.871 1.50 +4W6 C17 C18 N14 103.499 1.50 +4W6 C17 C18 H18 111.194 1.50 +4W6 C17 C18 H19 111.194 1.50 +4W6 N14 C18 H18 111.057 1.50 +4W6 N14 C18 H19 111.057 1.50 +4W6 H18 C18 H19 109.021 1.88 +4W6 C20 C19 C22 125.758 3.00 +4W6 C20 C19 C10 126.644 3.00 +4W6 C22 C19 C10 107.598 3.00 +4W6 N21 C20 C19 180.000 3.00 +4W6 C19 C22 N23 132.098 3.00 +4W6 C19 C22 N8 107.737 1.50 +4W6 N23 C22 N8 120.165 1.52 +4W6 C22 N23 C4 119.700 3.00 +4W6 C22 N23 H9 120.349 1.50 +4W6 C4 N23 H9 119.951 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -214,75 +263,109 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -4W6 sp3_sp3_28 H1 C1 C2 C3 180.000 10.0 3 -4W6 sp2_sp3_14 O13 C12 C11 C10 120.000 10.0 6 -4W6 sp2_sp2_19 O13 C12 N14 C15 0.000 5.0 2 -4W6 sp2_sp3_4 C12 N14 C15 C16 180.000 10.0 6 -4W6 sp2_sp3_10 C12 N14 C18 C17 180.000 10.0 6 -4W6 sp3_sp3_1 N14 C15 C16 C17 -60.000 10.0 3 -4W6 sp3_sp3_10 C15 C16 C17 C18 60.000 10.0 3 -4W6 sp3_sp3_19 C16 C17 C18 N14 -60.000 10.0 3 -4W6 other_tor_1 N21 C20 C19 C22 90.000 10.0 1 -4W6 const_sp2_sp2_8 C20 C19 C22 N23 0.000 5.0 2 -4W6 sp3_sp3_37 C1 C2 C3 C4 180.000 10.0 3 -4W6 sp2_sp2_7 C19 C22 N23 C4 180.000 5.0 2 -4W6 sp2_sp3_20 N23 C4 C3 C2 -90.000 10.0 6 -4W6 sp2_sp2_3 C3 C4 N23 C22 180.000 5.0 2 -4W6 sp2_sp2_23 C3 C4 C5 C6 180.000 5.0 2 -4W6 sp2_sp2_14 C4 C5 C6 O7 180.000 5.0 2 -4W6 sp2_sp2_11 O7 C6 N8 C22 180.000 5.0 2 -4W6 const_sp2_sp2_1 C19 C22 N8 N9 0.000 5.0 2 -4W6 const_15 C22 N8 N9 C10 0.000 10.0 2 -4W6 const_14 C11 C10 N9 N8 180.000 10.0 2 -4W6 sp2_sp3_26 C19 C10 C11 C12 -90.000 10.0 6 -4W6 const_12 C11 C10 C19 C20 0.000 10.0 2 +4W6 sp3_sp3_1 H1 C1 C2 C3 180.000 10.0 3 +4W6 sp2_sp3_1 O13 C12 C11 C10 120.000 20.0 6 +4W6 sp2_sp2_1 O13 C12 N14 C15 0.000 5.0 2 +4W6 sp2_sp3_2 C12 N14 C15 C16 180.000 20.0 6 +4W6 sp2_sp3_3 C12 N14 C18 C17 180.000 20.0 6 +4W6 sp3_sp3_2 N14 C15 C16 C17 -60.000 10.0 3 +4W6 sp3_sp3_3 C15 C16 C17 C18 60.000 10.0 3 +4W6 sp3_sp3_4 C16 C17 C18 N14 -60.000 10.0 3 +4W6 const_0 C20 C19 C22 N23 0.000 0.0 1 +4W6 sp3_sp3_5 C1 C2 C3 C4 180.000 10.0 3 +4W6 sp2_sp2_2 C19 C22 N23 C4 180.000 5.0 1 +4W6 sp2_sp3_4 N23 C4 C3 C2 -90.000 20.0 6 +4W6 sp2_sp2_3 C3 C4 N23 C22 180.000 5.0 1 +4W6 sp2_sp2_4 C3 C4 C5 C6 180.000 5.0 1 +4W6 sp2_sp2_5 C4 C5 C6 O7 180.000 5.0 1 +4W6 sp2_sp2_6 O7 C6 N8 C22 180.000 5.0 1 +4W6 const_1 C19 C22 N8 N9 0.000 0.0 1 +4W6 const_2 C22 N8 N9 C10 0.000 0.0 1 +4W6 const_3 C11 C10 N9 N8 180.000 0.0 1 +4W6 sp2_sp3_5 C19 C10 C11 C12 -90.000 20.0 6 +4W6 const_4 C11 C10 C19 C20 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -4W6 plan-1 C10 0.020 -4W6 plan-1 C11 0.020 -4W6 plan-1 C19 0.020 -4W6 plan-1 C20 0.020 -4W6 plan-1 C22 0.020 -4W6 plan-1 C3 0.020 -4W6 plan-1 C4 0.020 -4W6 plan-1 C5 0.020 -4W6 plan-1 C6 0.020 -4W6 plan-1 H8 0.020 -4W6 plan-1 H9 0.020 -4W6 plan-1 N23 0.020 -4W6 plan-1 N8 0.020 -4W6 plan-1 N9 0.020 -4W6 plan-1 O7 0.020 -4W6 plan-2 C11 0.020 -4W6 plan-2 C12 0.020 -4W6 plan-2 N14 0.020 -4W6 plan-2 O13 0.020 -4W6 plan-3 C12 0.020 -4W6 plan-3 C15 0.020 -4W6 plan-3 C18 0.020 -4W6 plan-3 N14 0.020 +4W6 plan-1 C10 0.020 +4W6 plan-1 C11 0.020 +4W6 plan-1 C19 0.020 +4W6 plan-1 C20 0.020 +4W6 plan-1 C22 0.020 +4W6 plan-1 C6 0.020 +4W6 plan-1 N23 0.020 +4W6 plan-1 N8 0.020 +4W6 plan-1 N9 0.020 +4W6 plan-2 C3 0.020 +4W6 plan-2 C4 0.020 +4W6 plan-2 C5 0.020 +4W6 plan-2 N23 0.020 +4W6 plan-3 C4 0.020 +4W6 plan-3 C5 0.020 +4W6 plan-3 C6 0.020 +4W6 plan-3 H8 0.020 +4W6 plan-4 C5 0.020 +4W6 plan-4 C6 0.020 +4W6 plan-4 N8 0.020 +4W6 plan-4 O7 0.020 +4W6 plan-5 C11 0.020 +4W6 plan-5 C12 0.020 +4W6 plan-5 N14 0.020 +4W6 plan-5 O13 0.020 +4W6 plan-6 C12 0.020 +4W6 plan-6 C15 0.020 +4W6 plan-6 C18 0.020 +4W6 plan-6 N14 0.020 +4W6 plan-7 C22 0.020 +4W6 plan-7 C4 0.020 +4W6 plan-7 H9 0.020 +4W6 plan-7 N23 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +4W6 ring-1 N14 NO +4W6 ring-1 C15 NO +4W6 ring-1 C16 NO +4W6 ring-1 C17 NO +4W6 ring-1 C18 NO +4W6 ring-2 N8 YES +4W6 ring-2 N9 YES +4W6 ring-2 C10 YES +4W6 ring-2 C19 YES +4W6 ring-2 C22 YES +4W6 ring-3 C4 NO +4W6 ring-3 C5 NO +4W6 ring-3 C6 NO +4W6 ring-3 N8 NO +4W6 ring-3 C22 NO +4W6 ring-3 N23 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -4W6 SMILES ACDLabs 12.01 CCCC3=CC(=O)n2nc(CC(=O)N1CCCC1)c(c2N3)C#N -4W6 InChI InChI 1.03 InChI=1S/C16H19N5O2/c1-2-5-11-8-15(23)21-16(18-11)12(10-17)13(19-21)9-14(22)20-6-3-4-7-20/h8,18H,2-7,9H2,1H3 -4W6 InChIKey InChI 1.03 IBJDXQJWRXJZBH-UHFFFAOYSA-N -4W6 SMILES_CANONICAL CACTVS 3.385 CCCC1=CC(=O)n2nc(CC(=O)N3CCCC3)c(C#N)c2N1 -4W6 SMILES CACTVS 3.385 CCCC1=CC(=O)n2nc(CC(=O)N3CCCC3)c(C#N)c2N1 -4W6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 CCCC1=CC(=O)n2c(c(c(n2)CC(=O)N3CCCC3)C#N)N1 -4W6 SMILES "OpenEye OEToolkits" 1.9.2 CCCC1=CC(=O)n2c(c(c(n2)CC(=O)N3CCCC3)C#N)N1 +4W6 SMILES ACDLabs 12.01 "CCCC3=CC(=O)n2nc(CC(=O)N1CCCC1)c(c2N3)C#N" +4W6 InChI InChI 1.03 "InChI=1S/C16H19N5O2/c1-2-5-11-8-15(23)21-16(18-11)12(10-17)13(19-21)9-14(22)20-6-3-4-7-20/h8,18H,2-7,9H2,1H3" +4W6 InChIKey InChI 1.03 IBJDXQJWRXJZBH-UHFFFAOYSA-N +4W6 SMILES_CANONICAL CACTVS 3.385 "CCCC1=CC(=O)n2nc(CC(=O)N3CCCC3)c(C#N)c2N1" +4W6 SMILES CACTVS 3.385 "CCCC1=CC(=O)n2nc(CC(=O)N3CCCC3)c(C#N)c2N1" +4W6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCC1=CC(=O)n2c(c(c(n2)CC(=O)N3CCCC3)C#N)N1" +4W6 SMILES "OpenEye OEToolkits" 1.9.2 "CCCC1=CC(=O)n2c(c(c(n2)CC(=O)N3CCCC3)C#N)N1" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -4W6 acedrg 243 "dictionary generator" -4W6 acedrg_database 11 "data source" -4W6 rdkit 2017.03.2 "Chemoinformatics tool" -4W6 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4W6 acedrg 326 "dictionary generator" +4W6 acedrg_database 12 "data source" +4W6 rdkit 2023.03.3 "Chemoinformatics tool" +4W6 servalcat 0.4.120 'optimization tool' diff --git a/4/4XO.cif b/4/4XO.cif index fd18c2e50..11b8b5cea 100644 --- a/4/4XO.cif +++ b/4/4XO.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,122 +7,174 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -4XO 4XO 6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7-dimethylindolizine-2-carbonitrile NON-POLYMER 45 29 . -# +4XO 4XO "6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7-dimethylindolizine-2-carbonitrile" NON-POLYMER 45 29 . + data_comp_4XO -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -4XO C10 C CR15 0 50.020 -28.663 40.602 -4XO C11 C CR15 0 48.805 -26.987 39.648 -4XO C14 C CR5 0 48.742 -28.058 40.568 -4XO C17 C CR16 0 49.131 -28.115 34.421 -4XO C18 C CR16 0 48.320 -29.051 35.030 -4XO C19 C CSP 0 47.794 -31.382 35.603 -4XO N2 N NRD6 0 52.638 -25.798 32.892 -4XO N1 N NH1 0 52.625 -25.411 36.907 -4XO C9 C CR16 0 53.368 -24.883 33.512 -4XO N01 N NRD6 0 53.412 -24.701 34.824 -4XO C04 C CR6 0 52.640 -25.533 35.555 -4XO N3 N NRD6 0 51.863 -26.491 35.027 -4XO C12 C CR6 0 51.891 -26.592 33.688 -4XO N4 N NH1 0 51.118 -27.552 33.118 -4XO C13 C CR6 0 48.643 -30.406 34.967 -4XO C02 C CR16 0 49.791 -30.813 34.287 -4XO C15 C CR16 0 50.605 -29.879 33.678 -4XO C01 C CR6 0 50.285 -28.516 33.733 -4XO N5 N NSP 0 47.128 -32.144 36.146 -4XO N19 N NSP 0 46.669 -28.774 41.895 -4XO C16 C CSP 0 47.609 -28.452 41.317 -4XO N0W N NR5 0 50.082 -26.947 39.142 -4XO C0X C CR6 0 50.659 -26.084 38.203 -4XO C0V C CR56 0 50.834 -27.978 39.727 -4XO C0Y C CR6 0 52.021 -26.258 37.862 -4XO C0Z C CR6 0 52.776 -27.291 38.434 -4XO C0C C CR16 0 52.190 -28.141 39.363 -4XO C7 C CH3 0 49.816 -25.007 37.617 -4XO C8 C CH3 0 54.227 -27.485 38.061 -4XO H1 H H 0 50.275 -29.402 41.127 -4XO H2 H H 0 48.100 -26.403 39.419 -4XO H3 H H 0 48.910 -27.201 34.466 -4XO H4 H H 0 47.547 -28.768 35.487 -4XO H5 H H 0 53.045 -24.710 37.222 -4XO H6 H H 0 53.901 -24.314 32.976 -4XO H7 H H 0 51.140 -27.575 32.243 -4XO H8 H H 0 50.016 -31.726 34.240 -4XO H9 H H 0 51.379 -30.158 33.220 -4XO H10 H H 0 52.693 -28.832 39.757 -4XO H11 H H 0 48.964 -25.372 37.354 -4XO H12 H H 0 50.245 -24.627 36.846 -4XO H13 H H 0 49.676 -24.317 38.275 -4XO H14 H H 0 54.569 -28.295 38.473 -4XO H15 H H 0 54.746 -26.724 38.369 -4XO H16 H H 0 54.307 -27.558 37.096 +4XO C10 C1 C CR15 0 -5.249 -1.074 -0.826 +4XO C11 C2 C CR15 0 -5.505 0.913 0.196 +4XO C14 C3 C CR5 0 -6.097 0.023 -0.695 +4XO C17 C4 C CR16 0 4.993 -0.184 -0.877 +4XO C18 C5 C CR16 0 6.150 -0.425 -1.584 +4XO C19 C6 C CSP 0 7.318 -0.843 -3.701 +4XO N2 N1 N N20 0 3.033 0.943 1.310 +4XO N1 N2 N NH1 0 -0.929 0.742 2.195 +4XO C9 C7 C CR16 0 2.540 1.279 2.493 +4XO N01 N3 N N20 0 1.261 1.238 2.834 +4XO C04 C8 C CR6 0 0.423 0.778 1.884 +4XO N3 N4 N N20 0 0.824 0.449 0.652 +4XO C12 C9 C CR6 0 2.135 0.526 0.395 +4XO N4 N5 N NH1 0 2.529 0.149 -0.858 +4XO C13 C10 C CR6 0 6.108 -0.589 -2.963 +4XO C02 C11 C CR16 0 4.888 -0.505 -3.623 +4XO C15 C12 C CR16 0 3.730 -0.268 -2.916 +4XO C01 C13 C CR6 0 3.762 -0.080 -1.530 +4XO N5 N6 N NSP 0 8.278 -1.045 -4.287 +4XO N19 N7 N NSP 0 -8.345 0.346 -1.883 +4XO C16 C14 C CSP 0 -7.343 0.202 -1.353 +4XO N0W N8 N NH0 0 -4.290 0.362 0.629 +4XO C0X C15 C CR6 0 -3.300 0.835 1.495 +4XO C0V C16 C CR56 0 -4.144 -0.869 -0.038 +4XO C0Y C17 C CR6 0 -2.019 0.155 1.543 +4XO C0Z C18 C CR6 0 -1.975 -1.219 1.098 +4XO C0C C19 C CR16 0 -2.993 -1.660 0.213 +4XO C7 C20 C CH3 0 -3.587 2.096 2.290 +4XO C8 C21 C CH3 0 -0.925 -2.239 1.459 +4XO H1 H1 H H 0 -5.409 -1.831 -1.374 +4XO H2 H2 H H 0 -5.883 1.737 0.454 +4XO H3 H3 H H 0 5.037 -0.075 0.056 +4XO H4 H4 H H 0 6.973 -0.480 -1.124 +4XO H5 H5 H H 0 -1.107 1.095 2.972 +4XO H6 H6 H H 0 3.159 1.581 3.155 +4XO H7 H7 H H 0 1.827 0.010 -1.369 +4XO H8 H8 H H 0 4.846 -0.615 -4.560 +4XO H9 H9 H H 0 2.910 -0.207 -3.375 +4XO H10 H10 H H 0 -2.906 -2.490 -0.221 +4XO H11 H11 H H 0 -4.247 2.631 1.836 +4XO H12 H12 H H 0 -2.779 2.612 2.384 +4XO H13 H13 H H 0 -3.916 1.855 3.163 +4XO H14 H14 H H 0 -1.337 -3.110 1.589 +4XO H15 H15 H H 0 -0.481 -1.977 2.281 +4XO H16 H16 H H 0 -0.269 -2.299 0.746 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4XO C10 C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>} +4XO C11 C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>} +4XO C14 C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CN){2|C<3>} +4XO C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +4XO C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +4XO C19 C(C[6a]C[6a]2)(N) +4XO N2 N[6a](C[6a]N[6a]H)(C[6a]N[6a]N){1|C<3>} +4XO N1 N(C[6a]N[6a]2)(C[6]C[6]2)(H) +4XO C9 C[6a](N[6a]C[6a])2(H){1|N<2>,2|N<3>} +4XO N01 N[6a](C[6a]N[6a]H)(C[6a]N[6a]N){1|C<3>} +4XO C04 C[6a](N[6a]C[6a])2(NC[6]H){1|H<1>,1|N<2>,1|N<3>} +4XO N3 N[6a](C[6a]N[6a]N)2{1|C<3>} +4XO C12 C[6a](N[6a]C[6a])2(NC[6a]H){1|H<1>,1|N<2>,1|N<3>} +4XO N4 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +4XO C13 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +4XO C02 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +4XO C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +4XO C01 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,2|H<1>} +4XO N5 N(CC[6a]) +4XO N19 N(CC[5a]) +4XO C16 C(C[5a]C[5a]2)(N) +4XO N0W N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]C){1|C<2>,1|C<3>,1|N<3>,2|H<1>} +4XO C0X C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]N)(CH3){1|C<4>,1|H<1>,3|C<3>} +4XO C0V C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]H){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +4XO C0Y C[6](C[6]N[5a,6]C)(C[6]C[6]C)(NC[6a]H){1|H<1>,2|C<3>} +4XO C0Z C[6](C[6]C[5a,6]H)(C[6]C[6]N)(CH3){1|C<3>,1|C<4>,1|N<3>} +4XO C0C C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]C)(H){1|H<1>,1|N<3>,3|C<3>} +4XO C7 C(C[6]N[5a,6]C[6])(H)3 +4XO C8 C(C[6]C[6]2)(H)3 +4XO H1 H(C[5a]C[5a,6]C[5a]) +4XO H2 H(C[5a]N[5a,6]C[5a]) +4XO H3 H(C[6a]C[6a]2) +4XO H4 H(C[6a]C[6a]2) +4XO H5 H(NC[6a]C[6]) +4XO H6 H(C[6a]N[6a]2) +4XO H7 H(NC[6a]2) +4XO H8 H(C[6a]C[6a]2) +4XO H9 H(C[6a]C[6a]2) +4XO H10 H(C[6]C[5a,6]C[6]) +4XO H11 H(CC[6]HH) +4XO H12 H(CC[6]HH) +4XO H13 H(CC[6]HH) +4XO H14 H(CC[6]HH) +4XO H15 H(CC[6]HH) +4XO H16 H(CC[6]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -4XO N2 C9 DOUBLE y 1.321 0.0100 1.321 0.0100 -4XO N2 C12 SINGLE y 1.343 0.0119 1.343 0.0119 -4XO C02 C15 DOUBLE y 1.377 0.0100 1.377 0.0100 -4XO C15 C01 SINGLE y 1.398 0.0100 1.398 0.0100 -4XO C12 N4 SINGLE n 1.352 0.0129 1.352 0.0129 -4XO N4 C01 SINGLE n 1.413 0.0102 1.413 0.0102 -4XO C9 N01 SINGLE y 1.321 0.0100 1.321 0.0100 -4XO C13 C02 SINGLE y 1.392 0.0100 1.392 0.0100 -4XO N3 C12 DOUBLE y 1.337 0.0108 1.337 0.0108 -4XO C17 C01 DOUBLE y 1.398 0.0100 1.398 0.0100 -4XO N01 C04 DOUBLE y 1.343 0.0119 1.343 0.0119 -4XO C04 N3 SINGLE y 1.337 0.0108 1.337 0.0108 -4XO C19 C13 SINGLE n 1.441 0.0112 1.441 0.0112 -4XO C18 C13 DOUBLE y 1.392 0.0100 1.392 0.0100 -4XO C17 C18 SINGLE y 1.377 0.0100 1.377 0.0100 -4XO N1 C04 SINGLE n 1.352 0.0129 1.352 0.0129 -4XO C19 N5 TRIPLE n 1.149 0.0200 1.149 0.0200 -4XO N1 C0Y SINGLE n 1.400 0.0200 1.400 0.0200 -4XO C0X C7 SINGLE n 1.484 0.0100 1.484 0.0100 -4XO C0X C0Y DOUBLE y 1.403 0.0125 1.403 0.0125 -4XO C0Y C0Z SINGLE y 1.396 0.0100 1.396 0.0100 -4XO C0Z C8 SINGLE n 1.507 0.0128 1.507 0.0128 -4XO N0W C0X SINGLE y 1.395 0.0100 1.395 0.0100 -4XO C0Z C0C DOUBLE y 1.385 0.0100 1.385 0.0100 -4XO N0W C0V SINGLE y 1.399 0.0121 1.399 0.0121 -4XO C11 N0W SINGLE y 1.372 0.0125 1.372 0.0125 -4XO C0V C0C SINGLE y 1.409 0.0117 1.409 0.0117 -4XO C10 C0V DOUBLE y 1.377 0.0137 1.377 0.0137 -4XO C11 C14 DOUBLE y 1.417 0.0200 1.417 0.0200 -4XO C10 C14 SINGLE y 1.417 0.0200 1.417 0.0200 -4XO C14 C16 SINGLE n 1.415 0.0100 1.415 0.0100 -4XO N19 C16 TRIPLE n 1.149 0.0200 1.149 0.0200 -4XO C10 H1 SINGLE n 1.082 0.0130 0.942 0.0152 -4XO C11 H2 SINGLE n 1.082 0.0130 0.943 0.0185 -4XO C17 H3 SINGLE n 1.082 0.0130 0.941 0.0138 -4XO C18 H4 SINGLE n 1.082 0.0130 0.941 0.0168 -4XO N1 H5 SINGLE n 1.016 0.0100 0.874 0.0200 -4XO C9 H6 SINGLE n 1.082 0.0130 0.946 0.0165 -4XO N4 H7 SINGLE n 1.016 0.0100 0.874 0.0200 -4XO C02 H8 SINGLE n 1.082 0.0130 0.941 0.0168 -4XO C15 H9 SINGLE n 1.082 0.0130 0.941 0.0138 -4XO C0C H10 SINGLE n 1.082 0.0130 0.941 0.0170 -4XO C7 H11 SINGLE n 1.089 0.0100 0.963 0.0126 -4XO C7 H12 SINGLE n 1.089 0.0100 0.963 0.0126 -4XO C7 H13 SINGLE n 1.089 0.0100 0.963 0.0126 -4XO C8 H14 SINGLE n 1.089 0.0100 0.971 0.0135 -4XO C8 H15 SINGLE n 1.089 0.0100 0.971 0.0135 -4XO C8 H16 SINGLE n 1.089 0.0100 0.971 0.0135 +4XO N2 C9 DOUBLE y 1.325 0.0100 1.325 0.0100 +4XO N2 C12 SINGLE y 1.347 0.0117 1.347 0.0117 +4XO C02 C15 DOUBLE y 1.377 0.0100 1.377 0.0100 +4XO C15 C01 SINGLE y 1.394 0.0100 1.394 0.0100 +4XO C12 N4 SINGLE n 1.356 0.0124 1.356 0.0124 +4XO N4 C01 SINGLE n 1.414 0.0100 1.414 0.0100 +4XO C9 N01 SINGLE y 1.325 0.0100 1.325 0.0100 +4XO C13 C02 SINGLE y 1.392 0.0100 1.392 0.0100 +4XO N3 C12 DOUBLE y 1.337 0.0100 1.337 0.0100 +4XO C17 C01 DOUBLE y 1.394 0.0100 1.394 0.0100 +4XO N01 C04 DOUBLE y 1.347 0.0117 1.347 0.0117 +4XO C04 N3 SINGLE y 1.336 0.0100 1.336 0.0100 +4XO C19 C13 SINGLE n 1.440 0.0107 1.440 0.0107 +4XO C18 C13 DOUBLE y 1.392 0.0100 1.392 0.0100 +4XO C17 C18 SINGLE y 1.377 0.0100 1.377 0.0100 +4XO N1 C04 SINGLE n 1.369 0.0185 1.369 0.0185 +4XO C19 N5 TRIPLE n 1.143 0.0104 1.143 0.0104 +4XO N1 C0Y SINGLE n 1.357 0.0200 1.357 0.0200 +4XO C0X C7 SINGLE n 1.500 0.0140 1.500 0.0140 +4XO C0X C0Y DOUBLE n 1.396 0.0200 1.396 0.0200 +4XO C0Y C0Z SINGLE n 1.411 0.0177 1.411 0.0177 +4XO C0Z C8 SINGLE n 1.501 0.0106 1.501 0.0106 +4XO N0W C0X SINGLE n 1.386 0.0103 1.386 0.0103 +4XO C0Z C0C DOUBLE n 1.404 0.0200 1.404 0.0200 +4XO N0W C0V SINGLE y 1.406 0.0163 1.406 0.0163 +4XO C11 N0W SINGLE y 1.389 0.0175 1.389 0.0175 +4XO C0V C0C SINGLE n 1.422 0.0158 1.422 0.0158 +4XO C10 C0V DOUBLE y 1.370 0.0200 1.370 0.0200 +4XO C11 C14 DOUBLE y 1.394 0.0166 1.394 0.0166 +4XO C10 C14 SINGLE y 1.394 0.0166 1.394 0.0166 +4XO C14 C16 SINGLE n 1.421 0.0100 1.421 0.0100 +4XO N19 C16 TRIPLE n 1.142 0.0107 1.142 0.0107 +4XO C10 H1 SINGLE n 1.085 0.0150 0.948 0.0100 +4XO C11 H2 SINGLE n 1.085 0.0150 0.943 0.0164 +4XO C17 H3 SINGLE n 1.085 0.0150 0.942 0.0140 +4XO C18 H4 SINGLE n 1.085 0.0150 0.944 0.0152 +4XO N1 H5 SINGLE n 1.013 0.0120 0.873 0.0200 +4XO C9 H6 SINGLE n 1.085 0.0150 0.956 0.0108 +4XO N4 H7 SINGLE n 1.013 0.0120 0.876 0.0200 +4XO C02 H8 SINGLE n 1.085 0.0150 0.944 0.0152 +4XO C15 H9 SINGLE n 1.085 0.0150 0.942 0.0140 +4XO C0C H10 SINGLE n 1.085 0.0150 0.940 0.0110 +4XO C7 H11 SINGLE n 1.092 0.0100 0.964 0.0100 +4XO C7 H12 SINGLE n 1.092 0.0100 0.964 0.0100 +4XO C7 H13 SINGLE n 1.092 0.0100 0.964 0.0100 +4XO C8 H14 SINGLE n 1.092 0.0100 0.971 0.0157 +4XO C8 H15 SINGLE n 1.092 0.0100 0.971 0.0157 +4XO C8 H16 SINGLE n 1.092 0.0100 0.971 0.0157 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -131,83 +182,84 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -4XO C0V C10 C14 107.737 1.50 -4XO C0V C10 H1 125.765 1.50 -4XO C14 C10 H1 126.498 1.50 -4XO N0W C11 C14 107.575 1.50 -4XO N0W C11 H2 125.868 1.50 -4XO C14 C11 H2 126.557 1.50 -4XO C11 C14 C10 107.811 2.27 -4XO C11 C14 C16 126.095 2.24 -4XO C10 C14 C16 126.095 2.24 -4XO C01 C17 C18 120.239 1.50 -4XO C01 C17 H3 119.721 1.50 -4XO C18 C17 H3 120.040 1.50 -4XO C13 C18 C17 120.262 1.50 -4XO C13 C18 H4 120.250 1.50 -4XO C17 C18 H4 119.488 1.50 -4XO C13 C19 N5 177.968 1.50 -4XO C9 N2 C12 116.010 1.50 -4XO C04 N1 C0Y 129.158 2.21 -4XO C04 N1 H5 114.680 1.54 -4XO C0Y N1 H5 116.162 2.39 -4XO N2 C9 N01 125.399 1.50 -4XO N2 C9 H6 117.301 1.50 -4XO N01 C9 H6 117.301 1.50 -4XO C9 N01 C04 116.010 1.50 -4XO N01 C04 N3 124.079 1.50 -4XO N01 C04 N1 117.304 2.95 -4XO N3 C04 N1 118.617 2.86 -4XO C12 N3 C04 114.424 1.50 -4XO N2 C12 N4 117.304 2.95 -4XO N2 C12 N3 124.079 1.50 -4XO N4 C12 N3 118.617 2.86 -4XO C12 N4 C01 129.384 1.99 -4XO C12 N4 H7 114.882 1.54 -4XO C01 N4 H7 115.734 1.50 -4XO C02 C13 C19 119.947 1.50 -4XO C02 C13 C18 120.106 1.50 -4XO C19 C13 C18 119.947 1.50 -4XO C15 C02 C13 120.262 1.50 -4XO C15 C02 H8 119.488 1.50 -4XO C13 C02 H8 120.250 1.50 -4XO C02 C15 C01 120.239 1.50 -4XO C02 C15 H9 120.040 1.50 -4XO C01 C15 H9 119.721 1.50 -4XO C15 C01 N4 120.554 3.00 -4XO C15 C01 C17 118.893 1.50 -4XO N4 C01 C17 120.554 3.00 -4XO C14 C16 N19 178.257 1.50 -4XO C0X N0W C0V 120.814 1.50 -4XO C0X N0W C11 130.166 1.82 -4XO C0V N0W C11 109.020 1.50 -4XO C7 C0X C0Y 121.517 1.50 -4XO C7 C0X N0W 118.724 1.80 -4XO C0Y C0X N0W 119.760 2.13 -4XO N0W C0V C0C 119.154 1.50 -4XO N0W C0V C10 107.857 1.50 -4XO C0C C0V C10 132.989 2.24 -4XO N1 C0Y C0X 119.367 1.50 -4XO N1 C0Y C0Z 119.615 1.50 -4XO C0X C0Y C0Z 121.018 1.79 -4XO C0Y C0Z C8 120.888 1.50 -4XO C0Y C0Z C0C 119.411 1.50 -4XO C8 C0Z C0C 119.701 1.50 -4XO C0Z C0C C0V 119.843 1.50 -4XO C0Z C0C H10 120.381 1.50 -4XO C0V C0C H10 119.775 1.50 -4XO C0X C7 H11 109.543 1.50 -4XO C0X C7 H12 109.543 1.50 -4XO C0X C7 H13 109.543 1.50 -4XO H11 C7 H12 109.406 1.50 -4XO H11 C7 H13 109.406 1.50 -4XO H12 C7 H13 109.406 1.50 -4XO C0Z C8 H14 109.580 1.50 -4XO C0Z C8 H15 109.580 1.50 -4XO C0Z C8 H16 109.580 1.50 -4XO H14 C8 H15 109.348 1.50 -4XO H14 C8 H16 109.348 1.50 -4XO H15 C8 H16 109.348 1.50 +4XO C0V C10 C14 107.925 1.50 +4XO C0V C10 H1 126.220 1.50 +4XO C14 C10 H1 125.855 1.50 +4XO N0W C11 C14 108.399 2.19 +4XO N0W C11 H2 126.784 1.50 +4XO C14 C11 H2 124.817 1.50 +4XO C11 C14 C10 107.457 1.50 +4XO C11 C14 C16 126.271 3.00 +4XO C10 C14 C16 126.271 3.00 +4XO C01 C17 C18 120.239 1.50 +4XO C01 C17 H3 119.739 1.50 +4XO C18 C17 H3 120.023 1.50 +4XO C13 C18 C17 120.397 1.50 +4XO C13 C18 H4 120.162 1.50 +4XO C17 C18 H4 119.441 1.50 +4XO C13 C19 N5 180.000 3.00 +4XO C9 N2 C12 115.260 1.50 +4XO C04 N1 C0Y 125.579 3.00 +4XO C04 N1 H5 117.189 3.00 +4XO C0Y N1 H5 117.232 3.00 +4XO N2 C9 N01 125.496 1.50 +4XO N2 C9 H6 117.252 1.50 +4XO N01 C9 H6 117.252 1.50 +4XO C9 N01 C04 115.260 1.50 +4XO N01 C04 N3 124.150 2.05 +4XO N01 C04 N1 117.925 3.00 +4XO N3 C04 N1 117.925 3.00 +4XO C12 N3 C04 115.683 2.04 +4XO N2 C12 N4 117.521 3.00 +4XO N2 C12 N3 124.150 2.05 +4XO N4 C12 N3 118.329 3.00 +4XO C12 N4 C01 129.169 3.00 +4XO C12 N4 H7 114.799 3.00 +4XO C01 N4 H7 116.032 3.00 +4XO C02 C13 C19 120.023 1.50 +4XO C02 C13 C18 119.954 1.50 +4XO C19 C13 C18 120.023 1.50 +4XO C15 C02 C13 120.397 1.50 +4XO C15 C02 H8 119.441 1.50 +4XO C13 C02 H8 120.162 1.50 +4XO C02 C15 C01 120.239 1.50 +4XO C02 C15 H9 120.023 1.50 +4XO C01 C15 H9 119.739 1.50 +4XO C15 C01 N4 120.613 3.00 +4XO C15 C01 C17 118.774 1.50 +4XO N4 C01 C17 120.613 3.00 +4XO C14 C16 N19 180.000 3.00 +4XO C0X N0W C0V 121.258 3.00 +4XO C0X N0W C11 130.421 1.50 +4XO C0V N0W C11 108.321 1.50 +4XO C7 C0X C0Y 121.631 3.00 +4XO C7 C0X N0W 118.020 3.00 +4XO C0Y C0X N0W 120.348 3.00 +4XO N0W C0V C0C 119.170 1.50 +4XO N0W C0V C10 107.897 1.50 +4XO C0C C0V C10 132.933 1.50 +4XO N1 C0Y C0X 119.781 3.00 +4XO N1 C0Y C0Z 119.781 3.00 +4XO C0X C0Y C0Z 120.438 2.29 +4XO C0Y C0Z C8 122.355 3.00 +4XO C0Y C0Z C0C 119.215 3.00 +4XO C8 C0Z C0C 118.430 1.86 +4XO C0Z C0C C0V 119.571 3.00 +4XO C0Z C0C H10 120.214 1.50 +4XO C0V C0C H10 120.215 1.50 +4XO C0X C7 H11 109.471 1.50 +4XO C0X C7 H12 109.471 1.50 +4XO C0X C7 H13 109.471 1.50 +4XO H11 C7 H12 109.472 1.50 +4XO H11 C7 H13 109.472 1.50 +4XO H12 C7 H13 109.472 1.50 +4XO C0Z C8 H14 109.625 1.65 +4XO C0Z C8 H15 109.625 1.65 +4XO C0Z C8 H16 109.625 1.65 +4XO H14 C8 H15 109.274 3.00 +4XO H14 C8 H16 109.274 3.00 +4XO H15 C8 H16 109.274 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -218,105 +270,145 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -4XO const_74 C0V C10 C14 C16 180.000 10.0 2 -4XO const_51 N0W C0V C10 C14 0.000 10.0 2 -4XO const_28 N1 C04 N3 C12 180.000 10.0 2 -4XO const_30 N4 C12 N3 C04 180.000 10.0 2 -4XO sp2_sp2_1 N2 C12 N4 C01 180.000 5.0 2 -4XO sp2_sp2_5 C15 C01 N4 C12 180.000 5.0 2 -4XO const_14 C15 C02 C13 C19 180.000 10.0 2 -4XO const_sp2_sp2_9 C13 C02 C15 C01 0.000 5.0 2 -4XO const_sp2_sp2_7 N4 C01 C15 C02 180.000 5.0 2 -4XO const_64 N0W C11 C14 C16 180.000 10.0 2 -4XO const_60 C14 C11 N0W C0X 180.000 10.0 2 -4XO const_33 C7 C0X N0W C0V 180.000 10.0 2 -4XO const_55 C0C C0V N0W C0X 0.000 10.0 2 -4XO const_38 C7 C0X C0Y N1 0.000 10.0 2 -4XO sp2_sp3_1 C0Y C0X C7 H11 150.000 10.0 6 -4XO const_47 C0Z C0C C0V N0W 0.000 10.0 2 -4XO const_42 N1 C0Y C0Z C8 0.000 10.0 2 -4XO const_44 C0V C0C C0Z C8 180.000 10.0 2 -4XO sp2_sp3_7 C0Y C0Z C8 H14 150.000 10.0 6 -4XO other_tor_3 N19 C16 C14 C11 90.000 10.0 1 -4XO const_sp2_sp2_3 N4 C01 C17 C18 180.000 5.0 2 -4XO const_69 C01 C17 C18 C13 0.000 10.0 2 -4XO const_19 C19 C13 C18 C17 180.000 10.0 2 -4XO other_tor_1 N5 C19 C13 C02 90.000 10.0 1 -4XO const_68 N4 C12 N2 C9 180.000 10.0 2 -4XO const_21 N01 C9 N2 C12 0.000 10.0 2 -4XO sp2_sp2_9 N01 C04 N1 C0Y 180.000 5.0 2 -4XO sp2_sp2_13 C0X C0Y N1 C04 180.000 5.0 2 -4XO const_23 N2 C9 N01 C04 0.000 10.0 2 -4XO const_26 N1 C04 N01 C9 180.000 10.0 2 +4XO const_0 C0V C10 C14 C16 180.000 0.0 1 +4XO const_1 N0W C0V C10 C14 0.000 0.0 1 +4XO const_2 N1 C04 N3 C12 180.000 0.0 1 +4XO const_3 N4 C12 N3 C04 180.000 0.0 1 +4XO sp2_sp2_1 N2 C12 N4 C01 180.000 5.0 2 +4XO sp2_sp2_2 C15 C01 N4 C12 180.000 5.0 2 +4XO const_4 C15 C02 C13 C19 180.000 0.0 1 +4XO const_5 C13 C02 C15 C01 0.000 0.0 1 +4XO const_6 N4 C01 C15 C02 180.000 0.0 1 +4XO const_7 N0W C11 C14 C16 180.000 0.0 1 +4XO const_8 C14 C11 N0W C0X 180.000 0.0 1 +4XO sp2_sp2_3 C7 C0X N0W C0V 180.000 5.0 1 +4XO const_9 C0C C0V N0W C0X 0.000 0.0 1 +4XO sp2_sp2_4 C7 C0X C0Y N1 0.000 5.0 1 +4XO sp2_sp3_1 C0Y C0X C7 H11 150.000 20.0 6 +4XO sp2_sp2_5 C0Z C0C C0V N0W 0.000 5.0 1 +4XO sp2_sp2_6 N1 C0Y C0Z C8 0.000 5.0 1 +4XO sp2_sp2_7 C0V C0C C0Z C8 180.000 5.0 1 +4XO sp2_sp3_2 C0Y C0Z C8 H14 150.000 20.0 6 +4XO const_10 N4 C01 C17 C18 180.000 0.0 1 +4XO const_11 C01 C17 C18 C13 0.000 0.0 1 +4XO const_12 C19 C13 C18 C17 180.000 0.0 1 +4XO const_13 N4 C12 N2 C9 180.000 0.0 1 +4XO const_14 N01 C9 N2 C12 0.000 0.0 1 +4XO sp2_sp2_8 N01 C04 N1 C0Y 180.000 5.0 2 +4XO sp2_sp2_9 C0X C0Y N1 C04 180.000 5.0 2 +4XO const_15 N2 C9 N01 C04 0.000 0.0 1 +4XO const_16 N1 C04 N01 C9 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -4XO plan-1 C0C 0.020 -4XO plan-1 C0V 0.020 -4XO plan-1 C0X 0.020 -4XO plan-1 C0Y 0.020 -4XO plan-1 C0Z 0.020 -4XO plan-1 C10 0.020 -4XO plan-1 C11 0.020 -4XO plan-1 C14 0.020 -4XO plan-1 C16 0.020 -4XO plan-1 C7 0.020 -4XO plan-1 C8 0.020 -4XO plan-1 H1 0.020 -4XO plan-1 H10 0.020 -4XO plan-1 H2 0.020 -4XO plan-1 N0W 0.020 -4XO plan-1 N1 0.020 -4XO plan-2 C04 0.020 -4XO plan-2 C12 0.020 -4XO plan-2 C9 0.020 -4XO plan-2 H6 0.020 -4XO plan-2 N01 0.020 -4XO plan-2 N1 0.020 -4XO plan-2 N2 0.020 -4XO plan-2 N3 0.020 -4XO plan-2 N4 0.020 -4XO plan-3 C01 0.020 -4XO plan-3 C02 0.020 -4XO plan-3 C13 0.020 -4XO plan-3 C15 0.020 -4XO plan-3 C17 0.020 -4XO plan-3 C18 0.020 -4XO plan-3 C19 0.020 -4XO plan-3 H3 0.020 -4XO plan-3 H4 0.020 -4XO plan-3 H8 0.020 -4XO plan-3 H9 0.020 -4XO plan-3 N4 0.020 -4XO plan-4 C04 0.020 -4XO plan-4 C0Y 0.020 -4XO plan-4 H5 0.020 -4XO plan-4 N1 0.020 -4XO plan-5 C01 0.020 -4XO plan-5 C12 0.020 -4XO plan-5 H7 0.020 -4XO plan-5 N4 0.020 +4XO plan-1 C0C 0.020 +4XO plan-1 C0V 0.020 +4XO plan-1 C0X 0.020 +4XO plan-1 C10 0.020 +4XO plan-1 C11 0.020 +4XO plan-1 C14 0.020 +4XO plan-1 C16 0.020 +4XO plan-1 H1 0.020 +4XO plan-1 H2 0.020 +4XO plan-1 N0W 0.020 +4XO plan-2 C04 0.020 +4XO plan-2 C12 0.020 +4XO plan-2 C9 0.020 +4XO plan-2 H6 0.020 +4XO plan-2 N01 0.020 +4XO plan-2 N1 0.020 +4XO plan-2 N2 0.020 +4XO plan-2 N3 0.020 +4XO plan-2 N4 0.020 +4XO plan-3 C01 0.020 +4XO plan-3 C02 0.020 +4XO plan-3 C13 0.020 +4XO plan-3 C15 0.020 +4XO plan-3 C17 0.020 +4XO plan-3 C18 0.020 +4XO plan-3 C19 0.020 +4XO plan-3 H3 0.020 +4XO plan-3 H4 0.020 +4XO plan-3 H8 0.020 +4XO plan-3 H9 0.020 +4XO plan-3 N4 0.020 +4XO plan-4 C04 0.020 +4XO plan-4 C0Y 0.020 +4XO plan-4 H5 0.020 +4XO plan-4 N1 0.020 +4XO plan-5 C01 0.020 +4XO plan-5 C12 0.020 +4XO plan-5 H7 0.020 +4XO plan-5 N4 0.020 +4XO plan-6 C0X 0.020 +4XO plan-6 C0Y 0.020 +4XO plan-6 C7 0.020 +4XO plan-6 N0W 0.020 +4XO plan-7 C0X 0.020 +4XO plan-7 C0Y 0.020 +4XO plan-7 C0Z 0.020 +4XO plan-7 N1 0.020 +4XO plan-8 C0C 0.020 +4XO plan-8 C0Y 0.020 +4XO plan-8 C0Z 0.020 +4XO plan-8 C8 0.020 +4XO plan-9 C0C 0.020 +4XO plan-9 C0V 0.020 +4XO plan-9 C0Z 0.020 +4XO plan-9 H10 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +4XO ring-1 C10 YES +4XO ring-1 C11 YES +4XO ring-1 C14 YES +4XO ring-1 N0W YES +4XO ring-1 C0V YES +4XO ring-2 N2 YES +4XO ring-2 C9 YES +4XO ring-2 N01 YES +4XO ring-2 C04 YES +4XO ring-2 N3 YES +4XO ring-2 C12 YES +4XO ring-3 C17 YES +4XO ring-3 C18 YES +4XO ring-3 C13 YES +4XO ring-3 C02 YES +4XO ring-3 C15 YES +4XO ring-3 C01 YES +4XO ring-4 N0W NO +4XO ring-4 C0X NO +4XO ring-4 C0V NO +4XO ring-4 C0Y NO +4XO ring-4 C0Z NO +4XO ring-4 C0C NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -4XO SMILES ACDLabs 12.01 c1c(cn4c1cc(c(Nc2ncnc(n2)Nc3ccc(C#N)cc3)c4C)C)C#N -4XO InChI InChI 1.03 InChI=1S/C21H16N8/c1-13-7-18-8-16(10-23)11-29(18)14(2)19(13)27-21-25-12-24-20(28-21)26-17-5-3-15(9-22)4-6-17/h3-8,11-12H,1-2H3,(H2,24,25,26,27,28) -4XO InChIKey InChI 1.03 IYSJEEHVVBKNIW-UHFFFAOYSA-N -4XO SMILES_CANONICAL CACTVS 3.385 Cc1cc2cc(cn2c(C)c1Nc3ncnc(Nc4ccc(cc4)C#N)n3)C#N -4XO SMILES CACTVS 3.385 Cc1cc2cc(cn2c(C)c1Nc3ncnc(Nc4ccc(cc4)C#N)n3)C#N -4XO SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 Cc1cc2cc(cn2c(c1Nc3ncnc(n3)Nc4ccc(cc4)C#N)C)C#N -4XO SMILES "OpenEye OEToolkits" 1.9.2 Cc1cc2cc(cn2c(c1Nc3ncnc(n3)Nc4ccc(cc4)C#N)C)C#N +4XO SMILES ACDLabs 12.01 "c1c(cn4c1cc(c(Nc2ncnc(n2)Nc3ccc(C#N)cc3)c4C)C)C#N" +4XO InChI InChI 1.03 "InChI=1S/C21H16N8/c1-13-7-18-8-16(10-23)11-29(18)14(2)19(13)27-21-25-12-24-20(28-21)26-17-5-3-15(9-22)4-6-17/h3-8,11-12H,1-2H3,(H2,24,25,26,27,28)" +4XO InChIKey InChI 1.03 IYSJEEHVVBKNIW-UHFFFAOYSA-N +4XO SMILES_CANONICAL CACTVS 3.385 "Cc1cc2cc(cn2c(C)c1Nc3ncnc(Nc4ccc(cc4)C#N)n3)C#N" +4XO SMILES CACTVS 3.385 "Cc1cc2cc(cn2c(C)c1Nc3ncnc(Nc4ccc(cc4)C#N)n3)C#N" +4XO SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc2cc(cn2c(c1Nc3ncnc(n3)Nc4ccc(cc4)C#N)C)C#N" +4XO SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc2cc(cn2c(c1Nc3ncnc(n3)Nc4ccc(cc4)C#N)C)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -4XO acedrg 243 "dictionary generator" -4XO acedrg_database 11 "data source" -4XO rdkit 2017.03.2 "Chemoinformatics tool" -4XO refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4XO acedrg 326 "dictionary generator" +4XO acedrg_database 12 "data source" +4XO rdkit 2023.03.3 "Chemoinformatics tool" +4XO servalcat 0.4.120 'optimization tool' diff --git a/4/4YM.cif b/4/4YM.cif index fe83fe8f9..823672ef5 100644 --- a/4/4YM.cif +++ b/4/4YM.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,136 +7,195 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -4YM 4YM "ethyl 4-[(2R)-2-(aminomethyl)morpholin-4-yl]-3-(3-cyanophenyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate" NON-POLYMER 52 30 . -# +4YM 4YM "ethyl 4-[(2R)-2-(aminomethyl)morpholin-4-yl]-3-(3-cyanophenyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate" NON-POLYMER 52 30 . + data_comp_4YM -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -4YM C01 C CH3 0 21.339 0.463 8.130 -4YM C02 C CH2 0 20.412 -0.668 7.911 -4YM O03 O O2 0 19.526 -0.769 9.070 -4YM C04 C C 0 18.396 -1.460 8.912 -4YM O05 O O 0 18.359 -2.626 8.615 -4YM C06 C CR6 0 17.179 -0.632 9.140 -4YM C07 C CR16 0 17.036 0.579 8.405 -4YM N08 N NRD6 0 16.002 1.411 8.512 -4YM C09 C CR56 0 15.034 1.053 9.385 -4YM N10 N NR5 0 13.892 1.698 9.687 -4YM N11 N NRD5 0 13.184 1.009 10.616 -4YM C12 C CR5 0 13.873 -0.088 10.917 -4YM C13 C CR6 0 13.326 -1.028 11.909 -4YM C14 C CR16 0 13.671 -0.917 13.256 -4YM C15 C CR16 0 13.156 -1.807 14.185 -4YM C16 C CR16 0 12.296 -2.815 13.796 -4YM C17 C CR6 0 11.944 -2.940 12.457 -4YM C18 C CSP 0 11.047 -3.990 12.039 -4YM N19 N NSP 0 10.351 -4.847 11.718 -4YM C20 C CR16 0 12.460 -2.047 11.517 -4YM C21 C CR56 0 15.052 -0.121 10.172 -4YM C22 C CR6 0 16.160 -0.995 10.047 -4YM N23 N NR6 0 16.230 -2.165 10.801 -4YM C24 C CH2 0 15.709 -3.452 10.331 -4YM C25 C CH2 0 16.507 -4.592 10.914 -4YM O26 O O2 0 17.844 -4.204 11.218 -4YM C27 C CH1 0 17.950 -3.191 12.233 -4YM C28 C CH2 0 18.015 -3.880 13.577 -4YM N29 N NT2 0 18.245 -2.933 14.671 -4YM C30 C CH2 0 16.795 -2.214 12.153 -4YM H01 H H 0 22.098 0.380 7.530 -4YM H01A H H 0 21.652 0.454 9.049 -4YM H01B H H 0 20.877 1.299 7.954 -4YM H02 H H 0 20.918 -1.501 7.807 -4YM H02A H H 0 19.889 -0.518 7.095 -4YM H07 H H 0 17.719 0.808 7.806 -4YM HN10 H H 0 13.600 2.458 9.359 -4YM H14 H H 0 14.255 -0.235 13.535 -4YM H15 H H 0 13.395 -1.721 15.095 -4YM H16 H H 0 11.953 -3.413 14.437 -4YM H20 H H 0 12.224 -2.131 10.619 -4YM H24 H H 0 14.770 -3.539 10.595 -4YM H24A H H 0 15.755 -3.486 9.352 -4YM H25 H H 0 16.526 -5.330 10.270 -4YM H25A H H 0 16.066 -4.914 11.726 -4YM H27 H H 0 18.792 -2.692 12.094 -4YM H28 H H 0 18.742 -4.536 13.567 -4YM H28A H H 0 17.173 -4.355 13.740 -4YM HN29 H H 0 18.609 -3.353 15.363 -4YM HN2A H H 0 17.472 -2.595 14.946 -4YM H30 H H 0 16.094 -2.477 12.787 -4YM H30A H H 0 17.112 -1.321 12.408 +4YM C01 C01 C CH3 0 -4.994 -4.054 2.199 +4YM C02 C02 C CH2 0 -4.517 -2.819 1.514 +4YM O03 O03 O O 0 -3.073 -2.944 1.329 +4YM C04 C04 C C 0 -2.363 -1.871 0.950 +4YM O05 O05 O O 0 -2.851 -0.797 0.697 +4YM C06 C06 C CR6 0 -0.870 -2.077 1.001 +4YM C07 C07 C CR16 0 -0.424 -3.162 1.804 +4YM N08 N08 N N20 0 0.833 -3.483 2.016 +4YM C09 C09 C CR56 0 1.753 -2.709 1.422 +4YM N10 N10 N NH1 0 3.091 -2.851 1.481 +4YM N11 N11 N N20 0 3.712 -1.863 0.794 +4YM C12 C12 C CR5 0 2.784 -1.120 0.201 +4YM C13 C13 C CR6 0 3.234 0.030 -0.605 +4YM C14 C14 C CR16 0 2.727 0.251 -1.882 +4YM C15 C15 C CR16 0 3.130 1.350 -2.620 +4YM C16 C16 C CR16 0 3.997 2.282 -2.082 +4YM C17 C17 C CR6 0 4.478 2.101 -0.790 +4YM C18 C18 C CSP 0 5.382 3.065 -0.211 +4YM N19 N19 N NSP 0 6.092 3.834 0.249 +4YM C20 C20 C CR16 0 4.080 0.990 -0.055 +4YM C21 C21 C CR56 0 1.470 -1.578 0.608 +4YM C22 C22 C CR6 0 0.099 -1.213 0.423 +4YM N23 N23 N NH0 0 -0.209 -0.104 -0.438 +4YM C24 C24 C CH2 0 -0.901 -0.262 -1.730 +4YM C25 C25 C CH2 0 -1.484 1.047 -2.214 +4YM O26 O26 O O2 0 -2.011 1.855 -1.151 +4YM C27 C27 C CH1 0 -1.149 2.190 -0.039 +4YM C28 C28 C CH2 0 -0.732 3.645 -0.228 +4YM N29 N29 N N32 0 -1.815 4.599 0.019 +4YM C30 C30 C CH2 0 0.030 1.238 0.116 +4YM H01 H01 H H 0 -5.955 -4.005 2.324 +4YM H01A H01A H H 0 -4.560 -4.133 3.064 +4YM H01B H01B H H 0 -4.777 -4.830 1.657 +4YM H02 H02 H H 0 -4.728 -2.033 2.063 +4YM H02A H02A H H 0 -4.962 -2.722 0.645 +4YM H07 H07 H H 0 -1.073 -3.691 2.229 +4YM HN10 HN10 H H 0 3.545 -3.467 1.919 +4YM H14 H14 H H 0 2.147 -0.381 -2.267 +4YM H15 H15 H H 0 2.799 1.469 -3.500 +4YM H16 H16 H H 0 4.258 3.033 -2.589 +4YM H20 H20 H H 0 4.408 0.871 0.815 +4YM H24 H24 H H 0 -1.616 -0.924 -1.642 +4YM H24A H24A H H 0 -0.264 -0.597 -2.395 +4YM H25 H25 H H 0 -2.229 0.859 -2.822 +4YM H25A H25A H H 0 -0.803 1.548 -2.715 +4YM H27 H27 H H 0 -1.689 2.140 0.798 +4YM H28 H28 H H 0 -0.407 3.768 -1.145 +4YM H28A H28A H H 0 0.003 3.858 0.388 +4YM HN29 HN29 H H 0 -1.498 5.421 0.003 +4YM HN2A HN2A H H 0 -2.433 4.547 -0.609 +4YM H30 H30 H H 0 0.820 1.627 -0.320 +4YM H30A H30A H H 0 0.239 1.158 1.074 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4YM C01 C(CHHO)(H)3 +4YM C02 C(CH3)(OC)(H)2 +4YM O03 O(CC[6a]O)(CCHH) +4YM C04 C(C[6a]C[6a]2)(OC)(O) +4YM O05 O(CC[6a]O) +4YM C06 C[6a](C[6a]C[5a,6a]N[6])(C[6a]N[6a]H)(COO){2|C<3>,2|C<4>} +4YM C07 C[6a](N[6a]C[5a,6a])(C[6a]C[6a]C)(H){1|C<3>,2|N<3>} +4YM N08 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +4YM C09 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H)(N[6a]C[6a]){1|H<1>,1|N<3>,2|C<3>} +4YM N10 N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(H){3|C<3>} +4YM N11 N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H){1|N<2>,3|C<3>} +4YM C12 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|N<2>,1|N<3>,3|C<3>,3|H<1>} +4YM C13 C[6a](C[5a]C[5a,6a]N[5a])(C[6a]C[6a]H)2{1|C<2>,1|H<1>,1|N<3>,3|C<3>} +4YM C14 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +4YM C15 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|C<3>} +4YM C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +4YM C17 C[6a](C[6a]C[6a]H)2(CN){1|H<1>,2|C<3>} +4YM C18 C(C[6a]C[6a]2)(N) +4YM N19 N(CC[6a]) +4YM C20 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|H<1>} +4YM C21 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]N[6]){1|H<1>,2|C<4>,4|C<3>} +4YM C22 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(N[6]C[6]2){1|C<3>,1|N<3>,2|C<4>,2|N<2>,5|H<1>} +4YM N23 N[6](C[6a]C[5a,6a]C[6a])(C[6]C[6]HH)2{1|C<4>,1|O<2>,3|H<1>,4|C<3>} +4YM C24 C[6](N[6]C[6a]C[6])(C[6]O[6]HH)(H)2{1|C<4>,2|C<3>,2|H<1>} +4YM C25 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<3>,1|H<1>,2|C<4>} +4YM O26 O[6](C[6]C[6]CH)(C[6]C[6]HH){1|N<3>,4|H<1>} +4YM C27 C[6](C[6]N[6]HH)(O[6]C[6])(CHHN)(H){1|C<3>,1|C<4>,2|H<1>} +4YM C28 C(C[6]C[6]O[6]H)(NHH)(H)2 +4YM N29 N(CC[6]HH)(H)2 +4YM C30 C[6](N[6]C[6a]C[6])(C[6]O[6]CH)(H)2{1|C<4>,2|C<3>,2|H<1>} +4YM H01 H(CCHH) +4YM H01A H(CCHH) +4YM H01B H(CCHH) +4YM H02 H(CCHO) +4YM H02A H(CCHO) +4YM H07 H(C[6a]C[6a]N[6a]) +4YM HN10 H(N[5a]C[5a,6a]N[5a]) +4YM H14 H(C[6a]C[6a]2) +4YM H15 H(C[6a]C[6a]2) +4YM H16 H(C[6a]C[6a]2) +4YM H20 H(C[6a]C[6a]2) +4YM H24 H(C[6]C[6]N[6]H) +4YM H24A H(C[6]C[6]N[6]H) +4YM H25 H(C[6]C[6]O[6]H) +4YM H25A H(C[6]C[6]O[6]H) +4YM H27 H(C[6]C[6]O[6]C) +4YM H28 H(CC[6]HN) +4YM H28A H(CC[6]HN) +4YM HN29 H(NCH) +4YM HN2A H(NCH) +4YM H30 H(C[6]C[6]N[6]H) +4YM H30A H(C[6]C[6]N[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -4YM C01 C02 SINGLE n 1.478 0.0200 1.478 0.0200 -4YM C02 O03 SINGLE n 1.458 0.0149 1.458 0.0149 -4YM O03 C04 SINGLE n 1.332 0.0117 1.332 0.0117 -4YM C04 O05 DOUBLE n 1.204 0.0101 1.204 0.0101 -4YM C04 C06 SINGLE n 1.487 0.0105 1.487 0.0105 -4YM C06 C07 DOUBLE y 1.414 0.0125 1.414 0.0125 -4YM C06 C22 SINGLE y 1.404 0.0125 1.404 0.0125 -4YM C07 N08 SINGLE y 1.321 0.0127 1.321 0.0127 -4YM N08 C09 DOUBLE y 1.348 0.0100 1.348 0.0100 -4YM C09 N10 SINGLE y 1.347 0.0100 1.347 0.0100 -4YM C09 C21 SINGLE y 1.416 0.0100 1.416 0.0100 -4YM N10 N11 SINGLE y 1.352 0.0123 1.352 0.0123 -4YM N11 C12 DOUBLE y 1.327 0.0100 1.327 0.0100 -4YM C12 C13 SINGLE n 1.471 0.0100 1.471 0.0100 -4YM C12 C21 SINGLE y 1.400 0.0187 1.400 0.0187 -4YM C13 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 -4YM C13 C20 SINGLE y 1.391 0.0100 1.391 0.0100 -4YM C14 C15 SINGLE y 1.383 0.0100 1.383 0.0100 -4YM C15 C16 DOUBLE y 1.377 0.0100 1.377 0.0100 -4YM C16 C17 SINGLE y 1.386 0.0100 1.386 0.0100 -4YM C17 C18 SINGLE n 1.443 0.0100 1.443 0.0100 -4YM C17 C20 DOUBLE y 1.392 0.0100 1.392 0.0100 -4YM C18 N19 TRIPLE n 1.149 0.0200 1.149 0.0200 -4YM C21 C22 DOUBLE y 1.411 0.0200 1.411 0.0200 -4YM C22 N23 SINGLE n 1.387 0.0200 1.387 0.0200 -4YM N23 C24 SINGLE n 1.463 0.0105 1.463 0.0105 -4YM N23 C30 SINGLE n 1.463 0.0105 1.463 0.0105 -4YM C24 C25 SINGLE n 1.507 0.0104 1.507 0.0104 -4YM C25 O26 SINGLE n 1.422 0.0100 1.422 0.0100 -4YM O26 C27 SINGLE n 1.423 0.0160 1.423 0.0160 -4YM C27 C28 SINGLE n 1.510 0.0128 1.510 0.0128 -4YM C27 C30 SINGLE n 1.509 0.0100 1.509 0.0100 -4YM C28 N29 SINGLE n 1.464 0.0200 1.464 0.0200 -4YM C01 H01 SINGLE n 1.089 0.0100 0.971 0.0156 -4YM C01 H01A SINGLE n 1.089 0.0100 0.971 0.0156 -4YM C01 H01B SINGLE n 1.089 0.0100 0.971 0.0156 -4YM C02 H02 SINGLE n 1.089 0.0100 0.980 0.0148 -4YM C02 H02A SINGLE n 1.089 0.0100 0.980 0.0148 -4YM C07 H07 SINGLE n 1.082 0.0130 0.937 0.0102 -4YM N10 HN10 SINGLE n 1.016 0.0100 0.877 0.0200 -4YM C14 H14 SINGLE n 1.082 0.0130 0.940 0.0143 -4YM C15 H15 SINGLE n 1.082 0.0130 0.945 0.0124 -4YM C16 H16 SINGLE n 1.082 0.0130 0.941 0.0168 -4YM C20 H20 SINGLE n 1.082 0.0130 0.932 0.0100 -4YM C24 H24 SINGLE n 1.089 0.0100 0.980 0.0155 -4YM C24 H24A SINGLE n 1.089 0.0100 0.980 0.0155 -4YM C25 H25 SINGLE n 1.089 0.0100 0.979 0.0146 -4YM C25 H25A SINGLE n 1.089 0.0100 0.979 0.0146 -4YM C27 H27 SINGLE n 1.089 0.0100 0.989 0.0172 -4YM C28 H28 SINGLE n 1.089 0.0100 0.980 0.0100 -4YM C28 H28A SINGLE n 1.089 0.0100 0.980 0.0100 -4YM N29 HN29 SINGLE n 1.036 0.0160 0.888 0.0200 -4YM N29 HN2A SINGLE n 1.036 0.0160 0.888 0.0200 -4YM C30 H30 SINGLE n 1.089 0.0100 0.981 0.0161 -4YM C30 H30A SINGLE n 1.089 0.0100 0.981 0.0161 +4YM C01 C02 SINGLE n 1.490 0.0200 1.490 0.0200 +4YM C02 O03 SINGLE n 1.457 0.0101 1.457 0.0101 +4YM O03 C04 SINGLE n 1.327 0.0138 1.327 0.0138 +4YM C04 O05 DOUBLE n 1.204 0.0105 1.204 0.0105 +4YM C04 C06 SINGLE n 1.488 0.0129 1.488 0.0129 +4YM C06 C07 DOUBLE y 1.415 0.0100 1.415 0.0100 +4YM C06 C22 SINGLE y 1.404 0.0124 1.404 0.0124 +4YM C07 N08 SINGLE y 1.322 0.0171 1.322 0.0171 +4YM N08 C09 DOUBLE y 1.346 0.0100 1.346 0.0100 +4YM C09 N10 SINGLE y 1.349 0.0100 1.349 0.0100 +4YM C09 C21 SINGLE y 1.422 0.0200 1.422 0.0200 +4YM N10 N11 SINGLE y 1.357 0.0100 1.357 0.0100 +4YM N11 C12 DOUBLE y 1.328 0.0100 1.328 0.0100 +4YM C12 C13 SINGLE n 1.471 0.0100 1.471 0.0100 +4YM C12 C21 SINGLE y 1.417 0.0200 1.417 0.0200 +4YM C13 C14 DOUBLE y 1.391 0.0108 1.391 0.0108 +4YM C13 C20 SINGLE y 1.392 0.0104 1.392 0.0104 +4YM C14 C15 SINGLE y 1.384 0.0100 1.384 0.0100 +4YM C15 C16 DOUBLE y 1.382 0.0121 1.382 0.0121 +4YM C16 C17 SINGLE y 1.390 0.0127 1.390 0.0127 +4YM C17 C18 SINGLE n 1.443 0.0100 1.443 0.0100 +4YM C17 C20 DOUBLE y 1.390 0.0100 1.390 0.0100 +4YM C18 N19 TRIPLE n 1.143 0.0104 1.143 0.0104 +4YM C21 C22 DOUBLE y 1.403 0.0172 1.403 0.0172 +4YM C22 N23 SINGLE n 1.402 0.0200 1.402 0.0200 +4YM N23 C24 SINGLE n 1.464 0.0101 1.464 0.0101 +4YM N23 C30 SINGLE n 1.460 0.0101 1.460 0.0101 +4YM C24 C25 SINGLE n 1.507 0.0115 1.507 0.0115 +4YM C25 O26 SINGLE n 1.425 0.0118 1.425 0.0118 +4YM O26 C27 SINGLE n 1.425 0.0141 1.425 0.0141 +4YM C27 C28 SINGLE n 1.518 0.0102 1.518 0.0102 +4YM C27 C30 SINGLE n 1.511 0.0114 1.511 0.0114 +4YM C28 N29 SINGLE n 1.461 0.0200 1.461 0.0200 +4YM C01 H01 SINGLE n 1.092 0.0100 0.971 0.0156 +4YM C01 H01A SINGLE n 1.092 0.0100 0.971 0.0156 +4YM C01 H01B SINGLE n 1.092 0.0100 0.971 0.0156 +4YM C02 H02 SINGLE n 1.092 0.0100 0.981 0.0200 +4YM C02 H02A SINGLE n 1.092 0.0100 0.981 0.0200 +4YM C07 H07 SINGLE n 1.085 0.0150 0.940 0.0104 +4YM N10 HN10 SINGLE n 1.013 0.0120 0.882 0.0200 +4YM C14 H14 SINGLE n 1.085 0.0150 0.941 0.0141 +4YM C15 H15 SINGLE n 1.085 0.0150 0.948 0.0134 +4YM C16 H16 SINGLE n 1.085 0.0150 0.943 0.0163 +4YM C20 H20 SINGLE n 1.085 0.0150 0.937 0.0100 +4YM C24 H24 SINGLE n 1.092 0.0100 0.980 0.0133 +4YM C24 H24A SINGLE n 1.092 0.0100 0.980 0.0133 +4YM C25 H25 SINGLE n 1.092 0.0100 0.980 0.0165 +4YM C25 H25A SINGLE n 1.092 0.0100 0.980 0.0165 +4YM C27 H27 SINGLE n 1.092 0.0100 0.998 0.0154 +4YM C28 H28 SINGLE n 1.092 0.0100 0.981 0.0171 +4YM C28 H28A SINGLE n 1.092 0.0100 0.981 0.0171 +4YM N29 HN29 SINGLE n 1.018 0.0520 0.881 0.0200 +4YM N29 HN2A SINGLE n 1.018 0.0520 0.881 0.0200 +4YM C30 H30 SINGLE n 1.092 0.0100 0.983 0.0160 +4YM C30 H30A SINGLE n 1.092 0.0100 0.983 0.0160 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -145,101 +203,102 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -4YM C02 C01 H01 109.517 1.50 -4YM C02 C01 H01A 109.517 1.50 -4YM C02 C01 H01B 109.517 1.50 -4YM H01 C01 H01A 109.410 1.50 -4YM H01 C01 H01B 109.410 1.50 -4YM H01A C01 H01B 109.410 1.50 -4YM C01 C02 O03 108.242 2.13 -4YM C01 C02 H02 110.009 1.50 -4YM C01 C02 H02A 110.009 1.50 -4YM O03 C02 H02 109.800 1.89 -4YM O03 C02 H02A 109.800 1.89 -4YM H02 C02 H02A 108.453 1.50 -4YM C02 O03 C04 116.490 1.50 -4YM O03 C04 O05 123.814 1.50 -4YM O03 C04 C06 112.629 1.50 -4YM O05 C04 C06 123.557 1.94 -4YM C04 C06 C07 118.839 1.98 -4YM C04 C06 C22 122.120 2.62 -4YM C07 C06 C22 119.042 1.92 -4YM C06 C07 N08 123.806 1.50 -4YM C06 C07 H07 117.986 1.50 -4YM N08 C07 H07 118.208 1.50 -4YM C07 N08 C09 115.070 1.50 -4YM N08 C09 N10 127.973 1.50 -4YM N08 C09 C21 124.686 1.50 -4YM N10 C09 C21 107.340 1.50 -4YM C09 N10 N11 110.311 1.50 -4YM C09 N10 HN10 127.964 2.37 -4YM N11 N10 HN10 121.725 3.00 -4YM N10 N11 C12 106.335 1.50 -4YM N11 C12 C13 119.148 1.77 -4YM N11 C12 C21 109.539 1.50 -4YM C13 C12 C21 131.313 1.50 -4YM C12 C13 C14 120.413 1.50 -4YM C12 C13 C20 120.447 1.50 -4YM C14 C13 C20 119.140 1.50 -4YM C13 C14 C15 120.663 1.50 -4YM C13 C14 H14 119.670 1.50 -4YM C15 C14 H14 119.667 1.50 -4YM C14 C15 C16 120.825 1.50 -4YM C14 C15 H15 119.532 1.50 -4YM C16 C15 H15 119.643 1.50 -4YM C15 C16 C17 119.406 1.50 -4YM C15 C16 H16 120.057 1.50 -4YM C17 C16 H16 120.537 1.50 -4YM C16 C17 C18 120.283 1.50 -4YM C16 C17 C20 119.584 1.50 -4YM C18 C17 C20 120.133 1.50 -4YM C17 C18 N19 177.968 1.50 -4YM C13 C20 C17 120.382 1.50 -4YM C13 C20 H20 119.725 1.50 -4YM C17 C20 H20 119.893 1.50 -4YM C09 C21 C12 106.474 1.50 -4YM C09 C21 C22 118.847 1.51 -4YM C12 C21 C22 134.679 2.28 -4YM C06 C22 C21 118.549 3.00 -4YM C06 C22 N23 120.586 1.50 -4YM C21 C22 N23 120.865 3.00 -4YM C22 N23 C24 123.369 1.59 -4YM C22 N23 C30 123.369 1.59 -4YM C24 N23 C30 113.262 1.54 -4YM N23 C24 C25 109.680 1.50 -4YM N23 C24 H24 109.564 1.50 -4YM N23 C24 H24A 109.564 1.50 -4YM C25 C24 H24 109.720 1.50 -4YM C25 C24 H24A 109.720 1.50 -4YM H24 C24 H24A 108.247 1.50 -4YM C24 C25 O26 111.610 1.50 -4YM C24 C25 H25 109.316 1.50 -4YM C24 C25 H25A 109.316 1.50 -4YM O26 C25 H25 109.482 1.50 -4YM O26 C25 H25A 109.482 1.50 -4YM H25 C25 H25A 108.175 1.50 -4YM C25 O26 C27 111.992 1.50 -4YM O26 C27 C28 107.379 2.66 -4YM O26 C27 C30 108.617 1.50 -4YM O26 C27 H27 108.995 1.50 -4YM C28 C27 C30 111.163 2.25 -4YM C28 C27 H27 108.949 1.50 -4YM C30 C27 H27 108.876 1.50 -4YM C27 C28 N29 111.631 2.90 -4YM C27 C28 H28 109.036 1.50 -4YM C27 C28 H28A 109.036 1.50 -4YM N29 C28 H28 108.847 1.50 -4YM N29 C28 H28A 108.847 1.50 -4YM H28 C28 H28A 108.244 1.51 -4YM C28 N29 HN29 109.971 3.00 -4YM C28 N29 HN2A 109.971 3.00 -4YM HN29 N29 HN2A 107.163 3.00 -4YM N23 C30 C27 110.160 1.50 -4YM N23 C30 H30 109.564 1.50 -4YM N23 C30 H30A 109.564 1.50 -4YM C27 C30 H30 109.458 1.50 -4YM C27 C30 H30A 109.458 1.50 -4YM H30 C30 H30A 108.194 1.50 +4YM C02 C01 H01 109.499 1.50 +4YM C02 C01 H01A 109.499 1.50 +4YM C02 C01 H01B 109.499 1.50 +4YM H01 C01 H01A 109.425 1.50 +4YM H01 C01 H01B 109.425 1.50 +4YM H01A C01 H01B 109.425 1.50 +4YM C01 C02 O03 108.183 3.00 +4YM C01 C02 H02 109.945 1.68 +4YM C01 C02 H02A 109.945 1.68 +4YM O03 C02 H02 109.880 2.23 +4YM O03 C02 H02A 109.880 2.23 +4YM H02 C02 H02A 108.417 1.56 +4YM C02 O03 C04 116.460 1.50 +4YM O03 C04 O05 123.926 1.56 +4YM O03 C04 C06 112.665 1.50 +4YM O05 C04 C06 123.409 3.00 +4YM C04 C06 C07 118.565 3.00 +4YM C04 C06 C22 122.347 3.00 +4YM C07 C06 C22 119.088 3.00 +4YM C06 C07 N08 123.778 1.50 +4YM C06 C07 H07 117.989 1.50 +4YM N08 C07 H07 118.234 1.50 +4YM C07 N08 C09 114.963 1.50 +4YM N08 C09 N10 128.240 1.50 +4YM N08 C09 C21 124.640 1.50 +4YM N10 C09 C21 107.120 1.50 +4YM C09 N10 N11 110.026 1.50 +4YM C09 N10 HN10 127.801 3.00 +4YM N11 N10 HN10 122.173 3.00 +4YM N10 N11 C12 106.771 1.50 +4YM N11 C12 C13 119.547 1.50 +4YM N11 C12 C21 109.180 1.50 +4YM C13 C12 C21 131.273 1.50 +4YM C12 C13 C14 120.708 1.50 +4YM C12 C13 C20 120.282 2.00 +4YM C14 C13 C20 119.010 1.50 +4YM C13 C14 C15 120.639 1.50 +4YM C13 C14 H14 119.681 1.50 +4YM C15 C14 H14 119.680 1.50 +4YM C14 C15 C16 120.604 1.50 +4YM C14 C15 H15 119.654 1.50 +4YM C16 C15 H15 119.742 1.50 +4YM C15 C16 C17 119.182 1.50 +4YM C15 C16 H16 120.195 1.50 +4YM C17 C16 H16 120.624 1.50 +4YM C16 C17 C18 120.316 1.50 +4YM C16 C17 C20 119.513 1.50 +4YM C18 C17 C20 120.171 1.50 +4YM C17 C18 N19 180.000 3.00 +4YM C13 C20 C17 121.053 1.50 +4YM C13 C20 H20 119.441 1.50 +4YM C17 C20 H20 119.507 1.50 +4YM C09 C21 C12 106.902 3.00 +4YM C09 C21 C22 119.075 3.00 +4YM C12 C21 C22 134.022 3.00 +4YM C06 C22 C21 118.457 3.00 +4YM C06 C22 N23 121.604 3.00 +4YM C21 C22 N23 119.939 1.50 +4YM C22 N23 C24 121.807 3.00 +4YM C22 N23 C30 121.807 3.00 +4YM C24 N23 C30 116.387 3.00 +4YM N23 C24 C25 109.575 1.50 +4YM N23 C24 H24 109.632 1.50 +4YM N23 C24 H24A 109.632 1.50 +4YM C25 C24 H24 109.739 1.50 +4YM C25 C24 H24A 109.739 1.50 +4YM H24 C24 H24A 108.263 1.50 +4YM C24 C25 O26 111.615 1.50 +4YM C24 C25 H25 109.304 1.50 +4YM C24 C25 H25A 109.304 1.50 +4YM O26 C25 H25 107.829 3.00 +4YM O26 C25 H25A 107.829 3.00 +4YM H25 C25 H25A 108.237 1.54 +4YM C25 O26 C27 111.855 1.86 +4YM O26 C27 C28 107.107 1.50 +4YM O26 C27 C30 109.096 2.34 +4YM O26 C27 H27 108.974 1.50 +4YM C28 C27 C30 111.156 3.00 +4YM C28 C27 H27 108.264 1.50 +4YM C30 C27 H27 108.873 1.72 +4YM C27 C28 N29 111.880 3.00 +4YM C27 C28 H28 109.032 1.50 +4YM C27 C28 H28A 109.032 1.50 +4YM N29 C28 H28 108.828 2.88 +4YM N29 C28 H28A 108.828 2.88 +4YM H28 C28 H28A 108.094 1.52 +4YM C28 N29 HN29 110.220 3.00 +4YM C28 N29 HN2A 110.220 3.00 +4YM HN29 N29 HN2A 107.839 3.00 +4YM N23 C30 C27 110.123 2.57 +4YM N23 C30 H30 109.612 1.50 +4YM N23 C30 H30A 109.612 1.50 +4YM C27 C30 H30 109.545 1.50 +4YM C27 C30 H30A 109.545 1.50 +4YM H30 C30 H30A 108.161 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -250,37 +309,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -4YM sp3_sp3_25 H01 C01 C02 O03 180.000 10.0 3 -4YM const_24 C13 C12 N11 N10 180.000 10.0 2 -4YM sp2_sp2_9 N11 C12 C13 C14 0.000 5.0 2 -4YM const_25 N11 C12 C21 C09 0.000 10.0 2 -4YM const_31 C12 C13 C14 C15 180.000 10.0 2 -4YM const_55 C12 C13 C20 C17 180.000 10.0 2 -4YM const_33 C13 C14 C15 C16 0.000 10.0 2 -4YM const_37 C14 C15 C16 C17 0.000 10.0 2 -4YM const_42 C15 C16 C17 C18 180.000 10.0 2 -4YM other_tor_1 N19 C18 C17 C16 90.000 10.0 1 -4YM const_47 C18 C17 C20 C13 180.000 10.0 2 -4YM sp3_sp3_34 C01 C02 O03 C04 180.000 10.0 3 -4YM const_13 C09 C21 C22 C06 0.000 10.0 2 -4YM sp2_sp2_11 C06 C22 N23 C24 180.000 5.0 2 -4YM sp2_sp3_4 C22 N23 C24 C25 180.000 10.0 6 -4YM sp2_sp3_10 C22 N23 C30 C27 180.000 10.0 6 -4YM sp3_sp3_1 N23 C24 C25 O26 -60.000 10.0 3 -4YM sp3_sp3_10 C24 C25 O26 C27 60.000 10.0 3 -4YM sp3_sp3_14 C28 C27 O26 C25 180.000 10.0 3 -4YM sp3_sp3_37 O26 C27 C28 N29 180.000 10.0 3 -4YM sp3_sp3_19 C28 C27 C30 N23 -60.000 10.0 3 -4YM sp3_sp3_46 C27 C28 N29 HN29 180.000 10.0 3 -4YM sp2_sp2_1 O05 C04 O03 C02 180.000 5.0 2 -4YM sp2_sp2_3 O03 C04 C06 C07 180.000 5.0 2 -4YM const_51 C04 C06 C22 C21 180.000 10.0 2 -4YM const_sp2_sp2_3 C04 C06 C07 N08 180.000 5.0 2 -4YM const_sp2_sp2_5 C06 C07 N08 C09 0.000 5.0 2 -4YM const_sp2_sp2_8 N10 C09 N08 C07 180.000 5.0 2 -4YM const_10 N08 C09 C21 C12 180.000 10.0 2 -4YM const_19 N08 C09 N10 N11 180.000 10.0 2 -4YM const_21 C09 N10 N11 C12 0.000 10.0 2 +4YM sp3_sp3_1 H01 C01 C02 O03 180.000 10.0 3 +4YM const_0 C13 C12 N11 N10 180.000 0.0 1 +4YM sp2_sp2_1 N11 C12 C13 C14 0.000 5.0 2 +4YM const_1 N11 C12 C21 C09 0.000 0.0 1 +4YM const_2 C12 C13 C14 C15 180.000 0.0 1 +4YM const_3 C12 C13 C20 C17 180.000 0.0 1 +4YM const_4 C13 C14 C15 C16 0.000 0.0 1 +4YM const_5 C14 C15 C16 C17 0.000 0.0 1 +4YM const_6 C15 C16 C17 C18 180.000 0.0 1 +4YM const_7 C18 C17 C20 C13 180.000 0.0 1 +4YM sp2_sp3_1 C01 C02 O03 C04 180.000 20.0 3 +4YM const_8 C09 C21 C22 C06 0.000 0.0 1 +4YM sp2_sp2_2 C06 C22 N23 C24 180.000 5.0 2 +4YM sp2_sp3_2 C22 N23 C24 C25 180.000 20.0 6 +4YM sp2_sp3_3 C22 N23 C30 C27 180.000 20.0 6 +4YM sp3_sp3_2 N23 C24 C25 O26 -60.000 10.0 3 +4YM sp3_sp3_3 C24 C25 O26 C27 60.000 10.0 3 +4YM sp3_sp3_4 C28 C27 O26 C25 180.000 10.0 3 +4YM sp3_sp3_5 O26 C27 C28 N29 180.000 10.0 3 +4YM sp3_sp3_6 C28 C27 C30 N23 -60.000 10.0 3 +4YM sp3_sp3_7 C27 C28 N29 HN29 180.000 10.0 3 +4YM sp2_sp2_3 O05 C04 O03 C02 180.000 5.0 2 +4YM sp2_sp2_4 O03 C04 C06 C07 180.000 5.0 2 +4YM const_9 C04 C06 C22 C21 180.000 0.0 1 +4YM const_10 C04 C06 C07 N08 180.000 0.0 1 +4YM const_11 C06 C07 N08 C09 0.000 0.0 1 +4YM const_12 N10 C09 N08 C07 180.000 0.0 1 +4YM const_13 N08 C09 C21 C12 180.000 0.0 1 +4YM const_14 N08 C09 N10 N11 180.000 0.0 1 +4YM const_15 C09 N10 N11 C12 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -289,64 +348,102 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -4YM chir_1 C27 O26 C30 C28 negative +4YM chir_1 C27 O26 C30 C28 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -4YM plan-1 C04 0.020 -4YM plan-1 C06 0.020 -4YM plan-1 C07 0.020 -4YM plan-1 C09 0.020 -4YM plan-1 C12 0.020 -4YM plan-1 C13 0.020 -4YM plan-1 C21 0.020 -4YM plan-1 C22 0.020 -4YM plan-1 H07 0.020 -4YM plan-1 HN10 0.020 -4YM plan-1 N08 0.020 -4YM plan-1 N10 0.020 -4YM plan-1 N11 0.020 -4YM plan-1 N23 0.020 -4YM plan-2 C12 0.020 -4YM plan-2 C13 0.020 -4YM plan-2 C14 0.020 -4YM plan-2 C15 0.020 -4YM plan-2 C16 0.020 -4YM plan-2 C17 0.020 -4YM plan-2 C18 0.020 -4YM plan-2 C20 0.020 -4YM plan-2 H14 0.020 -4YM plan-2 H15 0.020 -4YM plan-2 H16 0.020 -4YM plan-2 H20 0.020 -4YM plan-3 C04 0.020 -4YM plan-3 C06 0.020 -4YM plan-3 O03 0.020 -4YM plan-3 O05 0.020 -4YM plan-4 C22 0.020 -4YM plan-4 C24 0.020 -4YM plan-4 C30 0.020 -4YM plan-4 N23 0.020 +4YM plan-1 C09 0.020 +4YM plan-1 C12 0.020 +4YM plan-1 C13 0.020 +4YM plan-1 C21 0.020 +4YM plan-1 C22 0.020 +4YM plan-1 HN10 0.020 +4YM plan-1 N08 0.020 +4YM plan-1 N10 0.020 +4YM plan-1 N11 0.020 +4YM plan-2 C12 0.020 +4YM plan-2 C13 0.020 +4YM plan-2 C14 0.020 +4YM plan-2 C15 0.020 +4YM plan-2 C16 0.020 +4YM plan-2 C17 0.020 +4YM plan-2 C18 0.020 +4YM plan-2 C20 0.020 +4YM plan-2 H14 0.020 +4YM plan-2 H15 0.020 +4YM plan-2 H16 0.020 +4YM plan-2 H20 0.020 +4YM plan-3 C04 0.020 +4YM plan-3 C06 0.020 +4YM plan-3 C07 0.020 +4YM plan-3 C09 0.020 +4YM plan-3 C12 0.020 +4YM plan-3 C21 0.020 +4YM plan-3 C22 0.020 +4YM plan-3 H07 0.020 +4YM plan-3 N08 0.020 +4YM plan-3 N10 0.020 +4YM plan-3 N23 0.020 +4YM plan-4 C04 0.020 +4YM plan-4 C06 0.020 +4YM plan-4 O03 0.020 +4YM plan-4 O05 0.020 +4YM plan-5 C22 0.020 +4YM plan-5 C24 0.020 +4YM plan-5 C30 0.020 +4YM plan-5 N23 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +4YM ring-1 C09 YES +4YM ring-1 N10 YES +4YM ring-1 N11 YES +4YM ring-1 C12 YES +4YM ring-1 C21 YES +4YM ring-2 C13 YES +4YM ring-2 C14 YES +4YM ring-2 C15 YES +4YM ring-2 C16 YES +4YM ring-2 C17 YES +4YM ring-2 C20 YES +4YM ring-3 C06 YES +4YM ring-3 C07 YES +4YM ring-3 N08 YES +4YM ring-3 C09 YES +4YM ring-3 C21 YES +4YM ring-3 C22 YES +4YM ring-4 N23 NO +4YM ring-4 C24 NO +4YM ring-4 C25 NO +4YM ring-4 O26 NO +4YM ring-4 C27 NO +4YM ring-4 C30 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -4YM InChI InChI 1.02b InChI=1/C21H22N6O3/c1-2-29-21(28)16-11-24-20-17(19(16)27-6-7-30-15(10-23)12-27)18(25-26-20)14-5-3-4-13(8-14)9-22/h3-5,8,11,15H,2,6-7,10,12,23H2,1H3,(H,24,25,26)/t15-/m1/s1/f/h26H -4YM InChIKey InChI 1.02b XEAFNJRJCDEJPR-ZTOFUINCDG -4YM SMILES_CANONICAL CACTVS 3.352 CCOC(=O)c1cnc2[nH]nc(c3cccc(c3)C#N)c2c1N4CCO[C@H](CN)C4 -4YM SMILES CACTVS 3.352 CCOC(=O)c1cnc2[nH]nc(c3cccc(c3)C#N)c2c1N4CCO[CH](CN)C4 -4YM SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 CCOC(=O)c1cnc2c(c1[N@]3CCO[C@@H](C3)CN)c(n[nH]2)c4cccc(c4)C#N -4YM SMILES "OpenEye OEToolkits" 1.6.1 CCOC(=O)c1cnc2c(c1N3CCOC(C3)CN)c(n[nH]2)c4cccc(c4)C#N +4YM InChI InChI 1.06 "InChI=1S/C21H22N6O3/c1-2-29-21(28)16-11-24-20-17(19(16)27-6-7-30-15(10-23)12-27)18(25-26-20)14-5-3-4-13(8-14)9-22/h3-5,8,11,15H,2,6-7,10,12,23H2,1H3,(H,24,25,26)/t15-/m1/s1" +4YM InChIKey InChI 1.06 XEAFNJRJCDEJPR-OAHLLOKOSA-N +4YM SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)c1cnc2[nH]nc(c3cccc(c3)C#N)c2c1N4CCO[C@H](CN)C4" +4YM SMILES CACTVS 3.385 "CCOC(=O)c1cnc2[nH]nc(c3cccc(c3)C#N)c2c1N4CCO[CH](CN)C4" +4YM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOC(=O)c1cnc2c(c1N3CCO[C@@H](C3)CN)c(n[nH]2)c4cccc(c4)C#N" +4YM SMILES "OpenEye OEToolkits" 2.0.7 "CCOC(=O)c1cnc2c(c1N3CCOC(C3)CN)c(n[nH]2)c4cccc(c4)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -4YM acedrg 243 "dictionary generator" -4YM acedrg_database 11 "data source" -4YM rdkit 2017.03.2 "Chemoinformatics tool" -4YM refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4YM acedrg 326 "dictionary generator" +4YM acedrg_database 12 "data source" +4YM rdkit 2023.03.3 "Chemoinformatics tool" +4YM servalcat 0.4.120 'optimization tool' diff --git a/4/4ZC.cif b/4/4ZC.cif index ca0f39ab9..138128e73 100644 --- a/4/4ZC.cif +++ b/4/4ZC.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,57 +7,78 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -4ZC 4ZC 5-chloro-2-hydroxybenzonitrile NON-POLYMER 14 10 . -# +4ZC 4ZC 5-chloro-2-hydroxybenzonitrile NON-POLYMER 14 10 . + data_comp_4ZC -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -4ZC O01 O OH1 0 34.643 79.859 63.521 -4ZC C02 C CR6 0 33.843 78.973 62.838 -4ZC C03 C CR16 0 33.224 79.389 61.665 -4ZC C04 C CR16 0 32.413 78.524 60.955 -4ZC C05 C CR6 0 32.216 77.238 61.414 -4ZC CL06 CL CL 0 31.193 76.155 60.513 -4ZC C07 C CR16 0 32.819 76.796 62.579 -4ZC C08 C CR6 0 33.640 77.658 63.307 -4ZC C09 C CSP 0 34.273 77.212 64.519 -4ZC N10 N NSP 0 34.747 76.831 65.495 -4ZC H1 H H 0 34.434 80.101 64.320 -4ZC H2 H H 0 33.359 80.267 61.351 -4ZC H3 H H 0 31.998 78.811 60.163 -4ZC H4 H H 0 32.676 75.920 62.879 +4ZC O01 O1 O OH1 0 34.741 79.834 63.413 +4ZC C02 C1 C CR6 0 33.916 78.928 62.823 +4ZC C03 C2 C CR16 0 33.235 79.384 61.697 +4ZC C04 C3 C CR16 0 32.369 78.555 61.013 +4ZC C05 C4 C CR6 0 32.176 77.265 61.447 +4ZC CL06 CL1 CL CL 0 31.084 76.229 60.580 +4ZC C07 C5 C CR16 0 32.834 76.781 62.558 +4ZC C08 C6 C CR6 0 33.712 77.609 63.258 +4ZC C09 C7 C CSP 0 34.398 77.106 64.416 +4ZC N10 N1 N NSP 0 34.944 76.706 65.337 +4ZC H1 H1 H H 0 35.149 79.535 64.102 +4ZC H2 H2 H H 0 33.367 80.268 61.400 +4ZC H3 H3 H H 0 31.914 78.871 60.255 +4ZC H4 H4 H H 0 32.692 75.899 62.842 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4ZC O01 O(C[6a]C[6a]2)(H) +4ZC C02 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OH){1|C<3>,2|H<1>} +4ZC C03 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|Cl<1>,1|C<2>,1|C<3>} +4ZC C04 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +4ZC C05 C[6a](C[6a]C[6a]H)2(Cl){1|C<2>,1|C<3>,1|H<1>} +4ZC CL06 Cl(C[6a]C[6a]2) +4ZC C07 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|O<2>} +4ZC C08 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN){1|Cl<1>,1|C<3>,1|H<1>} +4ZC C09 C(C[6a]C[6a]2)(N) +4ZC N10 N(CC[6a]) +4ZC H1 H(OC[6a]) +4ZC H2 H(C[6a]C[6a]2) +4ZC H3 H(C[6a]C[6a]2) +4ZC H4 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -4ZC C05 CL06 SINGLE n 1.741 0.0100 1.741 0.0100 -4ZC C04 C05 DOUBLE y 1.376 0.0106 1.376 0.0106 -4ZC C03 C04 SINGLE y 1.378 0.0100 1.378 0.0100 -4ZC C05 C07 SINGLE y 1.380 0.0117 1.380 0.0117 -4ZC C02 C03 DOUBLE y 1.386 0.0100 1.386 0.0100 -4ZC C07 C08 DOUBLE y 1.392 0.0107 1.392 0.0107 -4ZC C02 C08 SINGLE y 1.406 0.0100 1.406 0.0100 -4ZC O01 C02 SINGLE n 1.374 0.0155 1.374 0.0155 -4ZC C08 C09 SINGLE n 1.438 0.0100 1.438 0.0100 -4ZC C09 N10 TRIPLE n 1.149 0.0200 1.149 0.0200 -4ZC O01 H1 SINGLE n 0.966 0.0059 0.861 0.0200 -4ZC C03 H2 SINGLE n 1.082 0.0130 0.942 0.0170 -4ZC C04 H3 SINGLE n 1.082 0.0130 0.939 0.0186 -4ZC C07 H4 SINGLE n 1.082 0.0130 0.937 0.0114 +4ZC C05 CL06 SINGLE n 1.737 0.0100 1.737 0.0100 +4ZC C04 C05 DOUBLE y 1.376 0.0116 1.376 0.0116 +4ZC C03 C04 SINGLE y 1.380 0.0108 1.380 0.0108 +4ZC C05 C07 SINGLE y 1.380 0.0100 1.380 0.0100 +4ZC C02 C03 DOUBLE y 1.390 0.0141 1.390 0.0141 +4ZC C07 C08 DOUBLE y 1.396 0.0100 1.396 0.0100 +4ZC C02 C08 SINGLE y 1.399 0.0100 1.399 0.0100 +4ZC O01 C02 SINGLE n 1.354 0.0131 1.354 0.0131 +4ZC C08 C09 SINGLE n 1.436 0.0100 1.436 0.0100 +4ZC C09 N10 TRIPLE n 1.143 0.0104 1.143 0.0104 +4ZC O01 H1 SINGLE n 0.966 0.0059 0.858 0.0200 +4ZC C03 H2 SINGLE n 1.085 0.0150 0.942 0.0182 +4ZC C04 H3 SINGLE n 1.085 0.0150 0.939 0.0157 +4ZC C07 H4 SINGLE n 1.085 0.0150 0.938 0.0167 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -66,26 +86,27 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -4ZC C02 O01 H1 120.000 3.00 -4ZC C03 C02 C08 119.711 1.50 -4ZC C03 C02 O01 120.144 3.00 -4ZC C08 C02 O01 120.144 3.00 -4ZC C04 C03 C02 120.060 1.50 -4ZC C04 C03 H2 120.011 1.50 -4ZC C02 C03 H2 119.929 1.50 -4ZC C05 C04 C03 119.541 1.50 -4ZC C05 C04 H3 120.307 1.50 -4ZC C03 C04 H3 120.152 1.50 -4ZC CL06 C05 C04 119.290 1.50 -4ZC CL06 C05 C07 119.477 1.50 -4ZC C04 C05 C07 121.233 1.50 -4ZC C05 C07 C08 120.105 1.50 -4ZC C05 C07 H4 119.974 1.50 -4ZC C08 C07 H4 119.921 1.50 -4ZC C07 C08 C02 119.350 1.50 -4ZC C07 C08 C09 120.649 1.50 -4ZC C02 C08 C09 120.001 1.50 -4ZC C08 C09 N10 177.968 1.50 +4ZC C02 O01 H1 108.427 3.00 +4ZC C03 C02 C08 119.308 1.50 +4ZC C03 C02 O01 120.642 3.00 +4ZC C08 C02 O01 120.050 3.00 +4ZC C04 C03 C02 120.104 1.50 +4ZC C04 C03 H2 120.023 1.50 +4ZC C02 C03 H2 119.872 1.50 +4ZC C05 C04 C03 119.628 1.50 +4ZC C05 C04 H3 120.267 1.50 +4ZC C03 C04 H3 120.104 1.50 +4ZC CL06 C05 C04 119.235 1.50 +4ZC CL06 C05 C07 119.407 1.50 +4ZC C04 C05 C07 121.358 1.50 +4ZC C05 C07 C08 119.884 1.50 +4ZC C05 C07 H4 120.093 1.50 +4ZC C08 C07 H4 120.023 1.50 +4ZC C07 C08 C02 119.718 1.50 +4ZC C07 C08 C09 120.643 1.50 +4ZC C02 C08 C09 119.639 1.50 +4ZC C08 C09 N10 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -96,50 +117,64 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -4ZC sp2_sp2_1 C03 C02 O01 H1 180.000 5.0 2 -4ZC const_sp2_sp2_3 O01 C02 C03 C04 180.000 5.0 2 -4ZC const_24 O01 C02 C08 C09 0.000 10.0 2 -4ZC const_sp2_sp2_5 C02 C03 C04 C05 0.000 5.0 2 -4ZC const_10 C03 C04 C05 CL06 180.000 10.0 2 -4ZC const_15 CL06 C05 C07 C08 180.000 10.0 2 -4ZC const_18 C05 C07 C08 C09 180.000 10.0 2 -4ZC other_tor_1 N10 C09 C08 C07 90.000 10.0 1 +4ZC sp2_sp2_1 C03 C02 O01 H1 180.000 5.0 2 +4ZC const_0 O01 C02 C03 C04 180.000 0.0 1 +4ZC const_1 O01 C02 C08 C09 0.000 0.0 1 +4ZC const_2 C02 C03 C04 C05 0.000 0.0 1 +4ZC const_3 C03 C04 C05 CL06 180.000 0.0 1 +4ZC const_4 CL06 C05 C07 C08 180.000 0.0 1 +4ZC const_5 C05 C07 C08 C09 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -4ZC plan-1 C02 0.020 -4ZC plan-1 C03 0.020 -4ZC plan-1 C04 0.020 -4ZC plan-1 C05 0.020 -4ZC plan-1 C07 0.020 -4ZC plan-1 C08 0.020 -4ZC plan-1 C09 0.020 -4ZC plan-1 CL06 0.020 -4ZC plan-1 H2 0.020 -4ZC plan-1 H3 0.020 -4ZC plan-1 H4 0.020 -4ZC plan-1 O01 0.020 +4ZC plan-1 C02 0.020 +4ZC plan-1 C03 0.020 +4ZC plan-1 C04 0.020 +4ZC plan-1 C05 0.020 +4ZC plan-1 C07 0.020 +4ZC plan-1 C08 0.020 +4ZC plan-1 C09 0.020 +4ZC plan-1 CL06 0.020 +4ZC plan-1 H2 0.020 +4ZC plan-1 H3 0.020 +4ZC plan-1 H4 0.020 +4ZC plan-1 O01 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +4ZC ring-1 C02 YES +4ZC ring-1 C03 YES +4ZC ring-1 C04 YES +4ZC ring-1 C05 YES +4ZC ring-1 C07 YES +4ZC ring-1 C08 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -4ZC SMILES ACDLabs 12.01 Oc1c(cc(cc1)Cl)C#N -4ZC InChI InChI 1.03 InChI=1S/C7H4ClNO/c8-6-1-2-7(10)5(3-6)4-9/h1-3,10H -4ZC InChIKey InChI 1.03 XWQDMIXVAYAZGB-UHFFFAOYSA-N -4ZC SMILES_CANONICAL CACTVS 3.385 Oc1ccc(Cl)cc1C#N -4ZC SMILES CACTVS 3.385 Oc1ccc(Cl)cc1C#N -4ZC SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cc(c(cc1Cl)C#N)O -4ZC SMILES "OpenEye OEToolkits" 1.9.2 c1cc(c(cc1Cl)C#N)O +4ZC SMILES ACDLabs 12.01 "Oc1c(cc(cc1)Cl)C#N" +4ZC InChI InChI 1.03 "InChI=1S/C7H4ClNO/c8-6-1-2-7(10)5(3-6)4-9/h1-3,10H" +4ZC InChIKey InChI 1.03 XWQDMIXVAYAZGB-UHFFFAOYSA-N +4ZC SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(Cl)cc1C#N" +4ZC SMILES CACTVS 3.385 "Oc1ccc(Cl)cc1C#N" +4ZC SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1Cl)C#N)O" +4ZC SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1Cl)C#N)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -4ZC acedrg 243 "dictionary generator" -4ZC acedrg_database 11 "data source" -4ZC rdkit 2017.03.2 "Chemoinformatics tool" -4ZC refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4ZC acedrg 326 "dictionary generator" +4ZC acedrg_database 12 "data source" +4ZC rdkit 2023.03.3 "Chemoinformatics tool" +4ZC servalcat 0.4.120 'optimization tool' diff --git a/5/50D.cif b/5/50D.cif index b7c19b951..ac6b14d2d 100644 --- a/5/50D.cif +++ b/5/50D.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,149 +7,214 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -50D 50D 2-[[6-[3,3-bis(fluoranyl)pyrrolidin-1-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]pyridin-2-yl]amino]pyridine-4-carbonitrile NON-POLYMER 58 32 . -# +50D 50D "2-[[6-[3,3-bis(fluoranyl)pyrrolidin-1-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]pyridin-2-yl]amino]pyridine-4-carbonitrile" NON-POLYMER 58 32 . + data_comp_50D -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -50D C4 C CR6 0 7.196 10.496 33.009 -50D C14 C CR6 0 4.092 13.072 31.555 -50D C5 C CR16 0 6.547 10.445 34.246 -50D C6 C CR6 0 6.449 9.227 34.908 -50D C11 C CR16 0 6.677 13.937 31.673 -50D C7 C CSP 0 5.786 9.145 36.185 -50D C10 C CR6 0 6.329 12.612 31.959 -50D C12 C CR6 0 5.688 14.853 31.322 -50D C13 C CR16 0 4.373 14.409 31.259 -50D N3 N NRD6 0 7.731 9.409 32.431 -50D C1 C CR16 0 6.996 8.097 34.326 -50D C2 C CR16 0 7.623 8.241 33.094 -50D N8 N NSP 0 5.201 8.928 37.164 -50D N9 N NH1 0 7.315 11.694 32.312 -50D N15 N NRD6 0 5.058 12.177 31.899 -50D N16 N NR5 0 2.817 12.609 31.505 -50D C17 C CH2 0 1.896 12.873 30.406 -50D C18 C CH2 0 0.735 11.944 30.686 -50D C19 C CT 0 0.753 11.749 32.178 -50D C20 C CH2 0 2.217 11.786 32.556 -50D F21 F F 0 0.035 12.728 32.783 -50D F22 F F 0 0.164 10.570 32.498 -50D C23 C CH1 0 6.035 16.295 31.001 -50D C24 C CH2 0 5.810 16.628 29.530 -50D C25 C CH2 0 6.162 18.072 29.230 -50D N26 N NT 0 5.404 19.009 30.077 -50D C27 C CH2 0 5.669 18.729 31.499 -50D C28 C CH2 0 5.298 17.307 31.872 -50D C29 C CH1 0 5.771 20.393 29.754 -50D C30 C CH2 0 5.291 20.927 28.377 -50D O31 O O2 0 4.487 21.956 29.017 -50D C32 C CH2 0 4.858 21.500 30.347 -50D H1 H H 0 6.180 11.225 34.627 -50D H2 H H 0 7.575 14.219 31.719 -50D H3 H H 0 3.691 15.015 31.020 -50D H4 H H 0 6.949 7.255 34.748 -50D H5 H H 0 7.998 7.473 32.693 -50D H6 H H 0 8.125 11.897 32.058 -50D H7 H H 0 1.607 13.808 30.407 -50D H8 H H 0 2.310 12.669 29.543 -50D H9 H H 0 0.854 11.087 30.220 -50D H10 H H 0 -0.113 12.348 30.397 -50D H11 H H 0 2.345 12.189 33.429 -50D H12 H H 0 2.602 10.895 32.560 -50D H13 H H 0 7.005 16.408 31.181 -50D H14 H H 0 6.355 16.042 28.983 -50D H15 H H 0 4.879 16.471 29.306 -50D H16 H H 0 5.974 18.257 28.287 -50D H17 H H 0 7.122 18.209 29.378 -50D H19 H H 0 5.156 19.350 32.055 -50D H20 H H 0 6.621 18.875 31.683 -50D H21 H H 0 5.520 17.150 32.804 -50D H22 H H 0 4.341 17.188 31.766 -50D H23 H H 0 6.726 20.563 29.915 -50D H24 H H 0 6.021 21.289 27.827 -50D H25 H H 0 4.760 20.275 27.872 -50D H26 H H 0 5.351 22.171 30.866 -50D H27 H H 0 4.101 21.143 30.862 +50D C4 C1 C CR6 0 7.102 10.453 33.238 +50D C14 C2 C CR6 0 4.069 13.164 31.653 +50D C5 C3 C CR16 0 6.012 10.075 34.025 +50D C6 C4 C CR6 0 6.028 8.843 34.666 +50D C11 C5 C CR16 0 6.709 13.929 31.774 +50D C7 C6 C CSP 0 4.902 8.423 35.461 +50D C10 C7 C CR6 0 6.285 12.654 32.156 +50D C12 C8 C CR6 0 5.764 14.886 31.346 +50D C13 C9 C CR16 0 4.413 14.475 31.285 +50D N3 N1 N N20 0 8.195 9.682 33.132 +50D C1 C10 C CR16 0 7.137 8.031 34.533 +50D C2 C11 C CR16 0 8.182 8.493 33.756 +50D N8 N2 N NSP 0 4.008 8.092 36.092 +50D N9 N3 N NH1 0 7.211 11.681 32.564 +50D N15 N4 N N20 0 5.001 12.275 32.056 +50D N16 N5 N NH0 0 2.782 12.686 31.619 +50D C17 C12 C CH2 0 1.598 13.441 31.182 +50D C18 C13 C CH2 0 0.524 12.386 31.032 +50D C19 C14 C CT 0 0.901 11.309 32.002 +50D C20 C15 C CH2 0 2.414 11.323 32.032 +50D F21 F1 F F 0 0.362 11.538 33.223 +50D F22 F2 F F 0 0.418 10.112 31.595 +50D C23 C16 C CH1 0 6.206 16.295 30.962 +50D C24 C17 C CH2 0 5.955 16.633 29.485 +50D C25 C18 C CH2 0 6.332 18.061 29.133 +50D N26 N6 N N30 0 5.644 19.053 29.995 +50D C27 C19 C CH2 0 5.992 18.791 31.414 +50D C28 C20 C CH2 0 5.603 17.391 31.853 +50D C29 C21 C CH1 0 5.680 20.485 29.543 +50D C30 C22 C CH2 0 4.894 20.813 28.211 +50D O31 O1 O O2 0 4.015 21.756 28.885 +50D C32 C23 C CH2 0 4.596 21.442 30.180 +50D H1 H1 H H 0 5.259 10.637 34.107 +50D H2 H2 H H 0 7.617 14.171 31.837 +50D H3 H3 H H 0 3.767 15.094 30.995 +50D H4 H4 H H 0 7.186 7.191 34.955 +50D H5 H5 H H 0 8.943 7.943 33.662 +50D H6 H6 H H 0 8.048 11.885 32.352 +50D H7 H7 H H 0 1.344 14.109 31.850 +50D H8 H8 H H 0 1.762 13.892 30.329 +50D H9 H9 H H 0 0.503 12.032 30.117 +50D H10 H10 H H 0 -0.359 12.749 31.256 +50D H11 H11 H H 0 2.742 11.132 32.925 +50D H12 H12 H H 0 2.781 10.668 31.418 +50D H13 H13 H H 0 7.189 16.328 31.097 +50D H14 H14 H H 0 6.476 16.015 28.922 +50D H15 H15 H H 0 5.001 16.495 29.277 +50D H16 H16 H H 0 6.102 18.213 28.203 +50D H17 H17 H H 0 7.294 18.168 29.213 +50D H19 H19 H H 0 5.536 19.425 31.990 +50D H20 H20 H H 0 6.946 18.916 31.546 +50D H21 H21 H H 0 5.903 17.250 32.781 +50D H22 H22 H H 0 4.620 17.315 31.842 +50D H23 H23 H H 0 6.591 20.857 29.562 +50D H24 H24 H H 0 4.412 20.038 27.831 +50D H25 H25 H H 0 5.467 21.239 27.529 +50D H26 H26 H H 0 4.999 22.227 30.624 +50D H27 H27 H H 0 3.964 20.982 30.787 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +50D C4 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[6a]H){1|C<2>,1|C<3>,1|H<1>} +50D C14 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(N[5]C[5]2){1|C<3>,1|N<3>,3|C<4>,4|H<1>} +50D C5 C[6a](C[6a]C[6a]C)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>} +50D C6 C[6a](C[6a]C[6a]H)2(CN){1|H<1>,1|N<2>,1|N<3>} +50D C11 C[6a](C[6a]C[6a]C[6])(C[6a]N[6a]N)(H){1|C<3>,2|C<4>,2|H<1>} +50D C7 C(C[6a]C[6a]2)(N) +50D C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[6a]H){1|C<3>,1|C<4>,1|N<3>} +50D C12 C[6a](C[6a]C[6a]H)2(C[6]C[6]2H){1|N<2>,2|C<4>,2|N<3>,4|H<1>} +50D C13 C[6a](C[6a]C[6a]C[6])(C[6a]N[6a]N[5])(H){1|C<3>,2|H<1>,4|C<4>} +50D N3 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,2|H<1>} +50D C1 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +50D C2 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<2>,1|C<3>,1|N<3>} +50D N8 N(CC[6a]) +50D N9 N(C[6a]C[6a]N[6a])2(H) +50D N15 N[6a](C[6a]C[6a]N[5])(C[6a]C[6a]N){1|C<3>,2|C<4>,2|H<1>} +50D N16 N[5](C[6a]C[6a]N[6a])(C[5]C[5]HH)2{2|C<3>,2|F<1>,3|H<1>} +50D C17 C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(H)2{1|C<3>,1|N<2>,2|F<1>,2|H<1>} +50D C18 C[5](C[5]C[5]FF)(C[5]N[5]HH)(H)2{1|C<3>,2|H<1>} +50D C19 C[5](C[5]C[5]HH)(C[5]N[5]HH)(F)2{1|C<3>,2|H<1>} +50D C20 C[5](N[5]C[6a]C[5])(C[5]C[5]FF)(H)2{1|C<3>,1|N<2>,4|H<1>} +50D F21 F(C[5]C[5]2F) +50D F22 F(C[5]C[5]2F) +50D C23 C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(H){1|N<3>,2|C<3>,6|H<1>} +50D C24 C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>} +50D C25 C[6](N[6]C[4]C[6])(C[6]C[6]HH)(H)2{1|C<3>,3|C<4>,4|H<1>} +50D N26 N[6](C[4]C[4]2H)(C[6]C[6]HH)2{1|C<4>,1|O<2>,8|H<1>} +50D C27 C[6](N[6]C[4]C[6])(C[6]C[6]HH)(H)2{1|C<3>,3|C<4>,4|H<1>} +50D C28 C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>} +50D C29 C[4](C[4]O[4]HH)2(N[6]C[6]2)(H){2|C<4>,4|H<1>} +50D C30 C[4](C[4]C[4]N[6]H)(O[4]C[4])(H)2{2|C<4>,2|H<1>} +50D O31 O[4](C[4]C[4]HH)2{1|H<1>,1|N<3>} +50D C32 C[4](C[4]C[4]N[6]H)(O[4]C[4])(H)2{2|C<4>,2|H<1>} +50D H1 H(C[6a]C[6a]2) +50D H2 H(C[6a]C[6a]2) +50D H3 H(C[6a]C[6a]2) +50D H4 H(C[6a]C[6a]2) +50D H5 H(C[6a]C[6a]N[6a]) +50D H6 H(NC[6a]2) +50D H7 H(C[5]C[5]N[5]H) +50D H8 H(C[5]C[5]N[5]H) +50D H9 H(C[5]C[5]2H) +50D H10 H(C[5]C[5]2H) +50D H11 H(C[5]C[5]N[5]H) +50D H12 H(C[5]C[5]N[5]H) +50D H13 H(C[6]C[6a]C[6]2) +50D H14 H(C[6]C[6]2H) +50D H15 H(C[6]C[6]2H) +50D H16 H(C[6]C[6]N[6]H) +50D H17 H(C[6]C[6]N[6]H) +50D H19 H(C[6]C[6]N[6]H) +50D H20 H(C[6]C[6]N[6]H) +50D H21 H(C[6]C[6]2H) +50D H22 H(C[6]C[6]2H) +50D H23 H(C[4]C[4]2N[6]) +50D H24 H(C[4]C[4]O[4]H) +50D H25 H(C[4]C[4]O[4]H) +50D H26 H(C[4]C[4]O[4]H) +50D H27 H(C[4]C[4]O[4]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -50D C29 C30 SINGLE n 1.557 0.0186 1.557 0.0186 -50D C30 O31 SINGLE n 1.451 0.0125 1.451 0.0125 -50D C24 C25 SINGLE n 1.515 0.0100 1.515 0.0100 -50D C25 N26 SINGLE n 1.469 0.0100 1.469 0.0100 -50D N26 C29 SINGLE n 1.457 0.0199 1.457 0.0199 -50D C29 C32 SINGLE n 1.557 0.0186 1.557 0.0186 -50D O31 C32 SINGLE n 1.451 0.0125 1.451 0.0125 -50D C23 C24 SINGLE n 1.524 0.0100 1.524 0.0100 -50D N26 C27 SINGLE n 1.469 0.0100 1.469 0.0100 -50D C12 C23 SINGLE n 1.515 0.0100 1.515 0.0100 -50D C23 C28 SINGLE n 1.524 0.0100 1.524 0.0100 -50D C17 C18 SINGLE n 1.513 0.0154 1.513 0.0154 -50D C18 C19 SINGLE n 1.505 0.0200 1.505 0.0200 -50D C27 C28 SINGLE n 1.515 0.0100 1.515 0.0100 -50D N16 C17 SINGLE n 1.458 0.0100 1.458 0.0100 -50D C12 C13 SINGLE y 1.387 0.0100 1.387 0.0100 -50D C14 C13 DOUBLE y 1.393 0.0127 1.393 0.0127 -50D C11 C12 DOUBLE y 1.387 0.0100 1.387 0.0100 -50D C14 N16 SINGLE n 1.356 0.0100 1.356 0.0100 -50D N16 C20 SINGLE n 1.462 0.0100 1.462 0.0100 -50D C14 N15 SINGLE y 1.351 0.0159 1.351 0.0159 -50D C11 C10 SINGLE y 1.394 0.0105 1.394 0.0105 -50D C19 F22 SINGLE n 1.356 0.0151 1.356 0.0151 -50D C19 C20 SINGLE n 1.513 0.0154 1.513 0.0154 -50D C19 F21 SINGLE n 1.356 0.0151 1.356 0.0151 -50D C10 N15 DOUBLE y 1.339 0.0100 1.339 0.0100 -50D C10 N9 SINGLE n 1.389 0.0123 1.389 0.0123 -50D C4 N9 SINGLE n 1.389 0.0123 1.389 0.0123 -50D C4 N3 SINGLE y 1.338 0.0100 1.338 0.0100 -50D C4 C5 DOUBLE y 1.394 0.0106 1.394 0.0106 -50D N3 C2 DOUBLE y 1.343 0.0100 1.343 0.0100 -50D C5 C6 SINGLE y 1.387 0.0103 1.387 0.0103 -50D C1 C2 SINGLE y 1.386 0.0100 1.386 0.0100 -50D C6 C1 DOUBLE y 1.377 0.0151 1.377 0.0151 -50D C6 C7 SINGLE n 1.441 0.0104 1.441 0.0104 -50D C7 N8 TRIPLE n 1.149 0.0200 1.149 0.0200 -50D C5 H1 SINGLE n 1.082 0.0130 0.942 0.0168 -50D C11 H2 SINGLE n 1.082 0.0130 0.943 0.0168 -50D C13 H3 SINGLE n 1.082 0.0130 0.943 0.0168 -50D C1 H4 SINGLE n 1.082 0.0130 0.943 0.0166 -50D C2 H5 SINGLE n 1.082 0.0130 0.944 0.0200 -50D N9 H6 SINGLE n 1.016 0.0100 0.872 0.0200 -50D C17 H7 SINGLE n 1.089 0.0100 0.978 0.0120 -50D C17 H8 SINGLE n 1.089 0.0100 0.978 0.0120 -50D C18 H9 SINGLE n 1.089 0.0100 0.983 0.0154 -50D C18 H10 SINGLE n 1.089 0.0100 0.983 0.0154 -50D C20 H11 SINGLE n 1.089 0.0100 0.970 0.0100 -50D C20 H12 SINGLE n 1.089 0.0100 0.970 0.0100 -50D C23 H13 SINGLE n 1.089 0.0100 0.993 0.0119 -50D C24 H14 SINGLE n 1.089 0.0100 0.970 0.0100 -50D C24 H15 SINGLE n 1.089 0.0100 0.970 0.0100 -50D C25 H16 SINGLE n 1.089 0.0100 0.980 0.0157 -50D C25 H17 SINGLE n 1.089 0.0100 0.980 0.0157 -50D C27 H19 SINGLE n 1.089 0.0100 0.980 0.0157 -50D C27 H20 SINGLE n 1.089 0.0100 0.980 0.0157 -50D C28 H21 SINGLE n 1.089 0.0100 0.970 0.0100 -50D C28 H22 SINGLE n 1.089 0.0100 0.970 0.0100 -50D C29 H23 SINGLE n 1.089 0.0100 0.983 0.0141 -50D C30 H24 SINGLE n 1.089 0.0100 0.982 0.0200 -50D C30 H25 SINGLE n 1.089 0.0100 0.982 0.0200 -50D C32 H26 SINGLE n 1.089 0.0100 0.982 0.0200 -50D C32 H27 SINGLE n 1.089 0.0100 0.982 0.0200 +50D C29 C30 SINGLE n 1.557 0.0200 1.557 0.0200 +50D C30 O31 SINGLE n 1.453 0.0100 1.453 0.0100 +50D C24 C25 SINGLE n 1.512 0.0100 1.512 0.0100 +50D C25 N26 SINGLE n 1.469 0.0100 1.469 0.0100 +50D N26 C29 SINGLE n 1.476 0.0128 1.476 0.0128 +50D C29 C32 SINGLE n 1.557 0.0200 1.557 0.0200 +50D O31 C32 SINGLE n 1.453 0.0100 1.453 0.0100 +50D C23 C24 SINGLE n 1.524 0.0112 1.524 0.0112 +50D N26 C27 SINGLE n 1.469 0.0100 1.469 0.0100 +50D C12 C23 SINGLE n 1.516 0.0100 1.516 0.0100 +50D C23 C28 SINGLE n 1.524 0.0112 1.524 0.0112 +50D C17 C18 SINGLE n 1.515 0.0133 1.515 0.0133 +50D C18 C19 SINGLE n 1.505 0.0200 1.505 0.0200 +50D C27 C28 SINGLE n 1.512 0.0100 1.512 0.0100 +50D N16 C17 SINGLE n 1.464 0.0102 1.464 0.0102 +50D C12 C13 SINGLE y 1.410 0.0100 1.410 0.0100 +50D C14 C13 DOUBLE y 1.395 0.0151 1.395 0.0151 +50D C11 C12 DOUBLE y 1.410 0.0100 1.410 0.0100 +50D C14 N16 SINGLE n 1.358 0.0100 1.358 0.0100 +50D N16 C20 SINGLE n 1.465 0.0105 1.465 0.0105 +50D C14 N15 SINGLE y 1.345 0.0131 1.345 0.0131 +50D C11 C10 SINGLE y 1.393 0.0118 1.393 0.0118 +50D C19 F22 SINGLE n 1.354 0.0200 1.354 0.0200 +50D C19 C20 SINGLE n 1.514 0.0134 1.514 0.0134 +50D C19 F21 SINGLE n 1.354 0.0200 1.354 0.0200 +50D C10 N15 DOUBLE y 1.341 0.0100 1.341 0.0100 +50D C10 N9 SINGLE n 1.387 0.0159 1.387 0.0159 +50D C4 N9 SINGLE n 1.387 0.0159 1.387 0.0159 +50D C4 N3 SINGLE y 1.339 0.0100 1.339 0.0100 +50D C4 C5 DOUBLE y 1.393 0.0116 1.393 0.0116 +50D N3 C2 DOUBLE y 1.342 0.0105 1.342 0.0105 +50D C5 C6 SINGLE y 1.390 0.0100 1.390 0.0100 +50D C1 C2 SINGLE y 1.382 0.0100 1.382 0.0100 +50D C6 C1 DOUBLE y 1.383 0.0123 1.383 0.0123 +50D C6 C7 SINGLE n 1.441 0.0105 1.441 0.0105 +50D C7 N8 TRIPLE n 1.143 0.0104 1.143 0.0104 +50D C5 H1 SINGLE n 1.085 0.0150 0.945 0.0181 +50D C11 H2 SINGLE n 1.085 0.0150 0.942 0.0153 +50D C13 H3 SINGLE n 1.085 0.0150 0.942 0.0153 +50D C1 H4 SINGLE n 1.085 0.0150 0.942 0.0173 +50D C2 H5 SINGLE n 1.085 0.0150 0.943 0.0200 +50D N9 H6 SINGLE n 1.013 0.0120 0.883 0.0200 +50D C17 H7 SINGLE n 1.092 0.0100 0.979 0.0143 +50D C17 H8 SINGLE n 1.092 0.0100 0.979 0.0143 +50D C18 H9 SINGLE n 1.092 0.0100 0.981 0.0177 +50D C18 H10 SINGLE n 1.092 0.0100 0.981 0.0177 +50D C20 H11 SINGLE n 1.092 0.0100 0.970 0.0100 +50D C20 H12 SINGLE n 1.092 0.0100 0.970 0.0100 +50D C23 H13 SINGLE n 1.092 0.0100 0.992 0.0107 +50D C24 H14 SINGLE n 1.092 0.0100 0.986 0.0100 +50D C24 H15 SINGLE n 1.092 0.0100 0.986 0.0100 +50D C25 H16 SINGLE n 1.092 0.0100 0.970 0.0100 +50D C25 H17 SINGLE n 1.092 0.0100 0.970 0.0100 +50D C27 H19 SINGLE n 1.092 0.0100 0.970 0.0100 +50D C27 H20 SINGLE n 1.092 0.0100 0.970 0.0100 +50D C28 H21 SINGLE n 1.092 0.0100 0.986 0.0100 +50D C28 H22 SINGLE n 1.092 0.0100 0.986 0.0100 +50D C29 H23 SINGLE n 1.092 0.0100 0.984 0.0200 +50D C30 H24 SINGLE n 1.092 0.0100 0.987 0.0200 +50D C30 H25 SINGLE n 1.092 0.0100 0.987 0.0200 +50D C32 H26 SINGLE n 1.092 0.0100 0.987 0.0200 +50D C32 H27 SINGLE n 1.092 0.0100 0.987 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -158,121 +222,122 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -50D N9 C4 N3 116.998 3.00 -50D N9 C4 C5 120.620 2.89 -50D N3 C4 C5 122.382 1.50 -50D C13 C14 N16 120.049 1.50 -50D C13 C14 N15 123.357 1.50 -50D N16 C14 N15 116.594 1.50 -50D C4 C5 C6 119.234 1.50 -50D C4 C5 H1 120.519 1.50 -50D C6 C5 H1 120.247 1.50 -50D C5 C6 C1 119.371 1.50 -50D C5 C6 C7 120.171 1.50 -50D C1 C6 C7 120.458 1.50 -50D C12 C11 C10 119.476 1.50 -50D C12 C11 H2 119.538 1.50 -50D C10 C11 H2 120.986 1.50 -50D C6 C7 N8 177.968 1.50 -50D C11 C10 N15 121.815 1.50 -50D C11 C10 N9 120.753 2.89 -50D N15 C10 N9 117.432 2.42 -50D C23 C12 C13 120.770 1.53 -50D C23 C12 C11 120.770 1.53 -50D C13 C12 C11 118.461 1.50 -50D C12 C13 C14 119.476 1.50 -50D C12 C13 H3 119.208 1.50 -50D C14 C13 H3 121.316 1.50 -50D C4 N3 C2 116.704 1.50 -50D C2 C1 C6 118.070 1.50 -50D C2 C1 H4 120.627 1.50 -50D C6 C1 H4 121.302 1.50 -50D N3 C2 C1 124.238 1.50 -50D N3 C2 H5 117.590 1.50 -50D C1 C2 H5 118.173 1.50 -50D C10 N9 C4 128.345 3.00 -50D C10 N9 H6 115.828 1.76 -50D C4 N9 H6 115.828 1.76 -50D C14 N15 C10 117.415 1.50 -50D C17 N16 C14 123.922 1.50 -50D C17 N16 C20 112.817 1.50 -50D C14 N16 C20 123.261 1.98 -50D C18 C17 N16 103.431 1.50 -50D C18 C17 H7 111.145 1.50 -50D C18 C17 H8 111.145 1.50 -50D N16 C17 H7 111.072 1.50 -50D N16 C17 H8 111.072 1.50 -50D H7 C17 H8 109.052 1.50 -50D C17 C18 C19 104.639 2.06 -50D C17 C18 H9 110.805 1.50 -50D C17 C18 H10 110.805 1.50 -50D C19 C18 H9 110.819 1.50 -50D C19 C18 H10 110.819 1.50 -50D H9 C18 H10 108.877 1.50 -50D C18 C19 F22 109.888 1.96 -50D C18 C19 C20 104.639 2.06 -50D C18 C19 F21 109.888 1.96 -50D F22 C19 C20 112.474 1.73 -50D F22 C19 F21 106.983 1.50 -50D C20 C19 F21 112.474 1.73 -50D N16 C20 C19 103.376 1.50 -50D N16 C20 H11 111.085 1.50 -50D N16 C20 H12 111.085 1.50 -50D C19 C20 H11 111.340 1.50 -50D C19 C20 H12 111.340 1.50 -50D H11 C20 H12 109.083 1.50 -50D C24 C23 C12 112.714 2.22 -50D C24 C23 C28 109.609 1.50 -50D C24 C23 H13 107.433 1.50 -50D C12 C23 C28 112.714 2.22 -50D C12 C23 H13 106.868 1.86 -50D C28 C23 H13 107.433 1.50 -50D C25 C24 C23 111.400 1.69 -50D C25 C24 H14 109.491 1.50 -50D C25 C24 H15 109.491 1.50 -50D C23 C24 H14 109.294 1.50 -50D C23 C24 H15 109.294 1.50 -50D H14 C24 H15 108.150 1.50 -50D C24 C25 N26 111.725 1.50 -50D C24 C25 H16 109.565 1.50 -50D C24 C25 H17 109.565 1.50 -50D N26 C25 H16 109.467 1.50 -50D N26 C25 H17 109.467 1.50 -50D H16 C25 H17 108.194 1.50 -50D C25 N26 C29 109.471 3.00 -50D C25 N26 C27 109.822 1.50 -50D C29 N26 C27 109.471 3.00 -50D N26 C27 C28 111.725 1.50 -50D N26 C27 H19 109.467 1.50 -50D N26 C27 H20 109.467 1.50 -50D C28 C27 H19 109.565 1.50 -50D C28 C27 H20 109.565 1.50 -50D H19 C27 H20 108.194 1.50 -50D C23 C28 C27 111.400 1.69 -50D C23 C28 H21 109.294 1.50 -50D C23 C28 H22 109.294 1.50 -50D C27 C28 H21 109.491 1.50 -50D C27 C28 H22 109.491 1.50 -50D H21 C28 H22 108.150 1.50 -50D C30 C29 N26 114.691 3.00 -50D C30 C29 C32 89.015 2.00 -50D C30 C29 H23 112.606 2.54 -50D N26 C29 C32 114.691 3.00 -50D N26 C29 H23 111.637 2.43 -50D C32 C29 H23 112.606 2.54 -50D C29 C30 O31 91.882 1.99 -50D C29 C30 H24 112.606 2.54 -50D C29 C30 H25 112.606 2.54 -50D O31 C30 H24 113.188 1.50 -50D O31 C30 H25 113.188 1.50 -50D H24 C30 H25 110.753 1.50 -50D C30 O31 C32 91.568 1.50 -50D C29 C32 O31 91.882 1.99 -50D C29 C32 H26 112.606 2.54 -50D C29 C32 H27 112.606 2.54 -50D O31 C32 H26 113.188 1.50 -50D O31 C32 H27 113.188 1.50 -50D H26 C32 H27 110.753 1.50 +50D N9 C4 N3 115.494 3.00 +50D N9 C4 C5 122.077 3.00 +50D N3 C4 C5 122.429 1.50 +50D C13 C14 N16 121.050 1.50 +50D C13 C14 N15 123.420 1.50 +50D N16 C14 N15 115.530 1.50 +50D C4 C5 C6 119.230 1.50 +50D C4 C5 H1 120.528 1.50 +50D C6 C5 H1 120.242 1.50 +50D C5 C6 C1 119.423 1.50 +50D C5 C6 C7 120.114 1.50 +50D C1 C6 C7 120.463 1.50 +50D C12 C11 C10 119.451 1.50 +50D C12 C11 H2 119.553 1.50 +50D C10 C11 H2 120.995 1.50 +50D C6 C7 N8 180.000 3.00 +50D C11 C10 N15 121.672 1.50 +50D C11 C10 N9 120.926 3.00 +50D N15 C10 N9 117.401 3.00 +50D C23 C12 C13 120.807 2.49 +50D C23 C12 C11 120.807 2.49 +50D C13 C12 C11 118.386 1.50 +50D C12 C13 C14 119.451 1.50 +50D C12 C13 H3 119.215 1.50 +50D C14 C13 H3 121.334 1.50 +50D C4 N3 C2 116.750 1.50 +50D C2 C1 C6 118.020 1.50 +50D C2 C1 H4 120.599 1.50 +50D C6 C1 H4 121.380 1.50 +50D N3 C2 C1 124.148 1.50 +50D N3 C2 H5 117.628 1.50 +50D C1 C2 H5 118.224 1.50 +50D C10 N9 C4 128.923 3.00 +50D C10 N9 H6 115.539 3.00 +50D C4 N9 H6 115.539 3.00 +50D C14 N15 C10 117.619 1.50 +50D C17 N16 C14 123.994 1.50 +50D C17 N16 C20 112.273 1.50 +50D C14 N16 C20 123.733 3.00 +50D C18 C17 N16 103.531 1.50 +50D C18 C17 H7 111.122 1.50 +50D C18 C17 H8 111.122 1.50 +50D N16 C17 H7 110.921 1.50 +50D N16 C17 H8 110.921 1.50 +50D H7 C17 H8 108.858 1.50 +50D C17 C18 C19 104.696 3.00 +50D C17 C18 H9 110.780 1.50 +50D C17 C18 H10 110.780 1.50 +50D C19 C18 H9 109.296 3.00 +50D C19 C18 H10 109.296 3.00 +50D H9 C18 H10 108.849 1.50 +50D C18 C19 F22 111.700 3.00 +50D C18 C19 C20 104.696 3.00 +50D C18 C19 F21 111.700 3.00 +50D F22 C19 C20 112.474 2.99 +50D F22 C19 F21 106.755 2.44 +50D C20 C19 F21 112.474 2.99 +50D N16 C20 C19 103.454 1.50 +50D N16 C20 H11 110.961 1.50 +50D N16 C20 H12 110.961 1.50 +50D C19 C20 H11 111.340 1.50 +50D C19 C20 H12 111.340 1.50 +50D H11 C20 H12 109.058 1.50 +50D C24 C23 C12 112.793 3.00 +50D C24 C23 C28 108.048 1.50 +50D C24 C23 H13 107.421 1.50 +50D C12 C23 C28 112.793 3.00 +50D C12 C23 H13 107.107 2.44 +50D C28 C23 H13 107.421 1.50 +50D C25 C24 C23 111.250 1.59 +50D C25 C24 H14 109.517 1.50 +50D C25 C24 H15 109.517 1.50 +50D C23 C24 H14 109.411 1.50 +50D C23 C24 H15 109.411 1.50 +50D H14 C24 H15 108.096 1.50 +50D C24 C25 N26 111.485 1.98 +50D C24 C25 H16 109.563 1.50 +50D C24 C25 H17 109.563 1.50 +50D N26 C25 H16 109.647 1.50 +50D N26 C25 H17 109.647 1.50 +50D H16 C25 H17 108.111 1.50 +50D C25 N26 C29 113.978 3.00 +50D C25 N26 C27 109.026 1.50 +50D C29 N26 C27 113.978 3.00 +50D N26 C27 C28 111.485 1.98 +50D N26 C27 H19 109.647 1.50 +50D N26 C27 H20 109.647 1.50 +50D C28 C27 H19 109.563 1.50 +50D C28 C27 H20 109.563 1.50 +50D H19 C27 H20 108.111 1.50 +50D C23 C28 C27 111.250 1.59 +50D C23 C28 H21 109.411 1.50 +50D C23 C28 H22 109.411 1.50 +50D C27 C28 H21 109.517 1.50 +50D C27 C28 H22 109.517 1.50 +50D H21 C28 H22 108.096 1.50 +50D C30 C29 N26 109.662 3.00 +50D C30 C29 C32 88.960 3.00 +50D C30 C29 H23 112.497 3.00 +50D N26 C29 C32 109.662 3.00 +50D N26 C29 H23 111.833 1.50 +50D C32 C29 H23 112.497 3.00 +50D C29 C30 O31 92.404 3.00 +50D C29 C30 H24 112.497 3.00 +50D C29 C30 H25 112.497 3.00 +50D O31 C30 H24 113.055 1.78 +50D O31 C30 H25 113.055 1.78 +50D H24 C30 H25 110.812 1.50 +50D C30 O31 C32 91.198 1.50 +50D C29 C32 O31 92.404 3.00 +50D C29 C32 H26 112.497 3.00 +50D C29 C32 H27 112.497 3.00 +50D O31 C32 H26 113.055 1.78 +50D O31 C32 H27 113.055 1.78 +50D H26 C32 H27 110.812 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -283,39 +348,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -50D sp2_sp2_11 N3 C4 N9 C10 0.000 5.0 2 -50D const_39 N9 C4 C5 C6 180.000 10.0 2 -50D const_20 N9 C4 N3 C2 180.000 10.0 2 -50D const_23 C6 C1 C2 N3 0.000 10.0 2 -50D sp2_sp3_4 C14 N16 C17 C18 180.000 10.0 6 -50D sp2_sp3_13 C17 N16 C20 C19 0.000 10.0 6 -50D sp3_sp3_1 N16 C17 C18 C19 -60.000 10.0 3 -50D sp3_sp3_11 C17 C18 C19 F22 180.000 10.0 3 -50D sp3_sp3_25 F22 C19 C20 N16 60.000 10.0 3 -50D const_35 C13 C14 N15 C10 0.000 10.0 2 -50D sp2_sp2_1 C13 C14 N16 C17 180.000 5.0 2 -50D const_sp2_sp2_2 C12 C13 C14 N16 180.000 5.0 2 -50D sp3_sp3_34 C12 C23 C24 C25 180.000 10.0 3 -50D sp3_sp3_97 C24 C23 C28 C27 180.000 10.0 3 -50D sp3_sp3_37 C23 C24 C25 N26 -60.000 10.0 3 -50D sp3_sp3_47 C24 C25 N26 C29 180.000 10.0 3 -50D sp3_sp3_52 C28 C27 N26 C25 -60.000 10.0 3 -50D sp3_sp3_85 C30 C29 N26 C25 180.000 10.0 3 -50D sp3_sp3_58 N26 C27 C28 C23 60.000 10.0 3 -50D sp3_sp3_73 N26 C29 C30 O31 180.000 10.0 3 -50D sp3_sp3_88 C30 C29 C32 O31 180.000 10.0 3 -50D sp3_sp3_76 C29 C30 O31 C32 -60.000 10.0 3 -50D const_32 C4 C5 C6 C7 180.000 10.0 2 -50D sp3_sp3_79 C29 C32 O31 C30 60.000 10.0 3 -50D const_28 C2 C1 C6 C7 180.000 10.0 2 -50D other_tor_1 N8 C7 C6 C5 90.000 10.0 1 -50D const_15 N9 C10 C11 C12 180.000 10.0 2 -50D const_10 C10 C11 C12 C23 180.000 10.0 2 -50D sp2_sp2_5 C11 C10 N9 C4 180.000 5.0 2 -50D const_18 N9 C10 N15 C14 180.000 10.0 2 -50D sp2_sp3_8 C13 C12 C23 C24 -90.000 10.0 6 -50D const_sp2_sp2_7 C23 C12 C13 C14 180.000 5.0 2 -50D const_21 C1 C2 N3 C4 0.000 10.0 2 +50D sp2_sp2_1 N3 C4 N9 C10 0.000 5.0 2 +50D const_0 N9 C4 C5 C6 180.000 0.0 1 +50D const_1 N9 C4 N3 C2 180.000 0.0 1 +50D const_2 C6 C1 C2 N3 0.000 0.0 1 +50D sp2_sp3_1 C14 N16 C17 C18 180.000 20.0 6 +50D sp2_sp3_2 C17 N16 C20 C19 0.000 20.0 6 +50D sp3_sp3_1 N16 C17 C18 C19 -60.000 10.0 3 +50D sp3_sp3_2 C17 C18 C19 F22 180.000 10.0 3 +50D sp3_sp3_3 F22 C19 C20 N16 60.000 10.0 3 +50D const_3 C13 C14 N15 C10 0.000 0.0 1 +50D sp2_sp2_2 C13 C14 N16 C17 180.000 5.0 2 +50D const_4 C12 C13 C14 N16 180.000 0.0 1 +50D sp3_sp3_4 C12 C23 C24 C25 180.000 10.0 3 +50D sp3_sp3_5 C24 C23 C28 C27 180.000 10.0 3 +50D sp3_sp3_6 C23 C24 C25 N26 -60.000 10.0 3 +50D sp3_sp3_7 C24 C25 N26 C29 180.000 10.0 3 +50D sp3_sp3_8 C28 C27 N26 C25 -60.000 10.0 3 +50D sp3_sp3_9 C30 C29 N26 C25 180.000 10.0 3 +50D sp3_sp3_10 N26 C27 C28 C23 60.000 10.0 3 +50D sp3_sp3_11 N26 C29 C30 O31 180.000 10.0 3 +50D sp3_sp3_12 C30 C29 C32 O31 180.000 10.0 3 +50D sp3_sp3_13 C29 C30 O31 C32 -60.000 10.0 3 +50D const_5 C4 C5 C6 C7 180.000 0.0 1 +50D sp3_sp3_14 C29 C32 O31 C30 60.000 10.0 3 +50D const_6 C2 C1 C6 C7 180.000 0.0 1 +50D const_7 N9 C10 C11 C12 180.000 0.0 1 +50D const_8 C10 C11 C12 C23 180.000 0.0 1 +50D sp2_sp2_3 C11 C10 N9 C4 180.000 5.0 2 +50D const_9 N9 C10 N15 C14 180.000 0.0 1 +50D sp2_sp3_3 C13 C12 C23 C24 -90.000 20.0 6 +50D const_10 C23 C12 C13 C14 180.000 0.0 1 +50D const_11 C1 C2 N3 C4 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -324,63 +389,99 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -50D chir_1 C19 F22 F21 C20 both -50D chir_2 C23 C12 C24 C28 both -50D chir_3 N26 C29 C25 C27 both -50D chir_4 C29 N26 C30 C32 both +50D chir_1 C19 F22 F21 C20 both +50D chir_2 C23 C12 C24 C28 both +50D chir_3 N26 C29 C25 C27 both +50D chir_4 C29 N26 C30 C32 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -50D plan-1 C1 0.020 -50D plan-1 C2 0.020 -50D plan-1 C4 0.020 -50D plan-1 C5 0.020 -50D plan-1 C6 0.020 -50D plan-1 C7 0.020 -50D plan-1 H1 0.020 -50D plan-1 H4 0.020 -50D plan-1 H5 0.020 -50D plan-1 N3 0.020 -50D plan-1 N9 0.020 -50D plan-2 C10 0.020 -50D plan-2 C11 0.020 -50D plan-2 C12 0.020 -50D plan-2 C13 0.020 -50D plan-2 C14 0.020 -50D plan-2 C23 0.020 -50D plan-2 H2 0.020 -50D plan-2 H3 0.020 -50D plan-2 N15 0.020 -50D plan-2 N16 0.020 -50D plan-2 N9 0.020 -50D plan-3 C10 0.020 -50D plan-3 C4 0.020 -50D plan-3 H6 0.020 -50D plan-3 N9 0.020 -50D plan-4 C14 0.020 -50D plan-4 C17 0.020 -50D plan-4 C20 0.020 -50D plan-4 N16 0.020 +50D plan-1 C1 0.020 +50D plan-1 C2 0.020 +50D plan-1 C4 0.020 +50D plan-1 C5 0.020 +50D plan-1 C6 0.020 +50D plan-1 C7 0.020 +50D plan-1 H1 0.020 +50D plan-1 H4 0.020 +50D plan-1 H5 0.020 +50D plan-1 N3 0.020 +50D plan-1 N9 0.020 +50D plan-2 C10 0.020 +50D plan-2 C11 0.020 +50D plan-2 C12 0.020 +50D plan-2 C13 0.020 +50D plan-2 C14 0.020 +50D plan-2 C23 0.020 +50D plan-2 H2 0.020 +50D plan-2 H3 0.020 +50D plan-2 N15 0.020 +50D plan-2 N16 0.020 +50D plan-2 N9 0.020 +50D plan-3 C10 0.020 +50D plan-3 C4 0.020 +50D plan-3 H6 0.020 +50D plan-3 N9 0.020 +50D plan-4 C14 0.020 +50D plan-4 C17 0.020 +50D plan-4 C20 0.020 +50D plan-4 N16 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +50D ring-1 C4 YES +50D ring-1 C5 YES +50D ring-1 C6 YES +50D ring-1 N3 YES +50D ring-1 C1 YES +50D ring-1 C2 YES +50D ring-2 C14 YES +50D ring-2 C11 YES +50D ring-2 C10 YES +50D ring-2 C12 YES +50D ring-2 C13 YES +50D ring-2 N15 YES +50D ring-3 N16 NO +50D ring-3 C17 NO +50D ring-3 C18 NO +50D ring-3 C19 NO +50D ring-3 C20 NO +50D ring-4 C23 NO +50D ring-4 C24 NO +50D ring-4 C25 NO +50D ring-4 N26 NO +50D ring-4 C27 NO +50D ring-4 C28 NO +50D ring-5 C29 NO +50D ring-5 C30 NO +50D ring-5 O31 NO +50D ring-5 C32 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -50D InChI InChI 1.03 InChI=1S/C23H26F2N6O/c24-23(25)4-8-31(15-23)22-11-18(17-2-6-30(7-3-17)19-13-32-14-19)10-21(29-22)28-20-9-16(12-26)1-5-27-20/h1,5,9-11,17,19H,2-4,6-8,13-15H2,(H,27,28,29) -50D InChIKey InChI 1.03 RHFIAUKMKYHHFA-UHFFFAOYSA-N -50D SMILES_CANONICAL CACTVS 3.385 FC1(F)CCN(C1)c2cc(cc(Nc3cc(ccn3)C#N)n2)C4CCN(CC4)C5COC5 -50D SMILES CACTVS 3.385 FC1(F)CCN(C1)c2cc(cc(Nc3cc(ccn3)C#N)n2)C4CCN(CC4)C5COC5 -50D SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cnc(cc1C#N)Nc2cc(cc(n2)N3CCC(C3)(F)F)C4CCN(CC4)C5COC5 -50D SMILES "OpenEye OEToolkits" 1.9.2 c1cnc(cc1C#N)Nc2cc(cc(n2)N3CCC(C3)(F)F)C4CCN(CC4)C5COC5 +50D InChI InChI 1.03 "InChI=1S/C23H26F2N6O/c24-23(25)4-8-31(15-23)22-11-18(17-2-6-30(7-3-17)19-13-32-14-19)10-21(29-22)28-20-9-16(12-26)1-5-27-20/h1,5,9-11,17,19H,2-4,6-8,13-15H2,(H,27,28,29)" +50D InChIKey InChI 1.03 RHFIAUKMKYHHFA-UHFFFAOYSA-N +50D SMILES_CANONICAL CACTVS 3.385 "FC1(F)CCN(C1)c2cc(cc(Nc3cc(ccn3)C#N)n2)C4CCN(CC4)C5COC5" +50D SMILES CACTVS 3.385 "FC1(F)CCN(C1)c2cc(cc(Nc3cc(ccn3)C#N)n2)C4CCN(CC4)C5COC5" +50D SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cnc(cc1C#N)Nc2cc(cc(n2)N3CCC(C3)(F)F)C4CCN(CC4)C5COC5" +50D SMILES "OpenEye OEToolkits" 1.9.2 "c1cnc(cc1C#N)Nc2cc(cc(n2)N3CCC(C3)(F)F)C4CCN(CC4)C5COC5" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -50D acedrg 243 "dictionary generator" -50D acedrg_database 11 "data source" -50D rdkit 2017.03.2 "Chemoinformatics tool" -50D refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +50D acedrg 326 "dictionary generator" +50D acedrg_database 12 "data source" +50D rdkit 2023.03.3 "Chemoinformatics tool" +50D servalcat 0.4.120 'optimization tool' diff --git a/5/50F.cif b/5/50F.cif index 76bab7bb8..99f6489d6 100644 --- a/5/50F.cif +++ b/5/50F.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,147 +7,211 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -50F 50F 2-[[1-cyclopentyl-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]amino]pyridine-4-carbonitrile NON-POLYMER 57 29 . -# +50F 50F "2-[[1-cyclopentyl-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]amino]pyridine-4-carbonitrile" NON-POLYMER 57 29 . + data_comp_50F -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -50F C4 C CR6 0 8.459 10.146 31.643 -50F C5 C CR16 0 7.528 9.836 32.639 -50F C6 C CR6 0 7.417 8.521 33.079 -50F C11 C CR15 0 7.875 13.709 30.428 -50F C7 C CSP 0 6.462 8.176 34.101 -50F C10 C CR5 0 7.660 12.365 30.744 -50F C12 C CR5 0 6.652 14.220 30.084 -50F N3 N NRD6 0 9.258 9.213 31.101 -50F C1 C CR16 0 8.235 7.551 32.525 -50F C2 C CR16 0 9.135 7.947 31.544 -50F N8 N NSP 0 5.671 7.900 34.888 -50F N9 N NH1 0 8.628 11.446 31.152 -50F N13 N NT 0 5.739 13.179 30.194 -50F N14 N NRD5 0 6.375 12.035 30.610 -50F C15 C CH1 0 4.287 13.208 29.946 -50F C16 C CH2 0 3.621 11.855 29.659 -50F C17 C CH2 0 3.262 11.285 31.028 -50F C18 C CH2 0 3.305 12.445 32.005 -50F C19 C CH2 0 3.490 13.692 31.162 -50F C20 C CH1 0 6.314 15.624 29.659 -50F C21 C CH2 0 7.043 16.024 28.384 -50F C22 C CH2 0 6.776 17.469 28.008 -50F N23 N NT 0 7.118 18.392 29.102 -50F C24 C CH2 0 6.333 18.057 30.302 -50F C25 C CH2 0 6.589 16.635 30.762 -50F C26 C CH1 0 6.861 19.779 28.696 -50F C27 C CH2 0 7.430 20.884 29.626 -50F O28 O O2 0 8.282 21.391 28.562 -50F C29 C CH2 0 7.824 20.371 27.632 -50F H1 H H 0 6.974 10.502 33.009 -50F H2 H H 0 8.688 14.184 30.443 -50F H3 H H 0 8.187 6.651 32.801 -50F H4 H H 0 9.696 7.291 31.161 -50F H5 H H 0 9.455 11.726 31.093 -50F H6 H H 0 4.110 13.812 29.185 -50F H7 H H 0 2.815 11.973 29.115 -50F H8 H H 0 4.231 11.254 29.183 -50F H9 H H 0 3.901 10.593 31.291 -50F H10 H H 0 2.369 10.887 31.010 -50F H11 H H 0 4.048 12.338 32.632 -50F H12 H H 0 2.473 12.493 32.517 -50F H13 H H 0 2.623 14.061 30.892 -50F H14 H H 0 3.984 14.377 31.658 -50F H15 H H 0 5.346 15.662 29.466 -50F H16 H H 0 7.998 15.898 28.513 -50F H17 H H 0 6.755 15.445 27.659 -50F H18 H H 0 5.828 17.575 27.782 -50F H19 H H 0 7.302 17.694 27.213 -50F H21 H H 0 5.379 18.166 30.103 -50F H22 H H 0 6.562 18.673 31.027 -50F H23 H H 0 7.515 16.551 31.045 -50F H24 H H 0 6.019 16.436 31.523 -50F H25 H H 0 5.914 19.923 28.472 -50F H26 H H 0 6.751 21.529 29.922 -50F H27 H H 0 7.933 20.527 30.390 -50F H28 H H 0 7.358 20.738 26.849 -50F H29 H H 0 8.531 19.746 27.359 +50F C4 C1 C CR6 0 8.345 10.130 31.609 +50F C5 C2 C CR16 0 7.218 9.661 32.290 +50F C6 C3 C CR6 0 7.242 8.394 32.863 +50F C11 C4 C CR15 0 7.735 13.661 30.242 +50F C7 C5 C CSP 0 6.080 7.889 33.549 +50F C10 C6 C CR5 0 7.503 12.346 30.658 +50F C12 C7 C CR5 0 6.499 14.239 29.966 +50F N3 N1 N N20 0 9.465 9.397 31.542 +50F C1 C8 C CR16 0 8.389 7.631 32.768 +50F C2 C9 C CR16 0 9.466 8.175 32.097 +50F N8 N2 N NSP 0 5.157 7.490 34.094 +50F N9 N3 N NH1 0 8.472 11.402 30.998 +50F N13 N4 N NH0 0 5.556 13.266 30.187 +50F N14 N5 N N20 0 6.208 12.106 30.607 +50F C15 C10 C CH1 0 4.090 13.307 30.074 +50F C16 C11 C CH2 0 3.451 12.006 29.550 +50F C17 C12 C CH2 0 2.802 11.324 30.749 +50F C18 C13 C CH2 0 3.049 12.176 31.949 +50F C19 C14 C CH2 0 3.409 13.556 31.426 +50F C20 C15 C CH1 0 6.253 15.662 29.523 +50F C21 C16 C CH2 0 7.068 16.076 28.287 +50F C22 C17 C CH2 0 6.808 17.521 27.896 +50F N23 N6 N N30 0 7.039 18.486 29.003 +50F C24 C18 C CH2 0 6.245 18.104 30.201 +50F C25 C19 C CH2 0 6.483 16.674 30.653 +50F C26 C20 C CH1 0 6.976 19.940 28.625 +50F C27 C21 C CH2 0 7.639 20.957 29.637 +50F O28 O1 O O2 0 8.569 21.449 28.634 +50F C29 C22 C CH2 0 8.113 20.468 27.663 +50F H1 H1 H H 0 6.436 10.182 32.353 +50F H2 H2 H H 0 8.564 14.101 30.180 +50F H3 H3 H H 0 8.441 6.770 33.147 +50F H4 H4 H H 0 10.255 7.662 32.027 +50F H5 H5 H H 0 9.292 11.626 30.812 +50F H6 H6 H H 0 3.833 14.036 29.458 +50F H7 H7 H H 0 2.781 12.209 28.870 +50F H8 H8 H H 0 4.123 11.426 29.145 +50F H9 H9 H H 0 3.186 10.432 30.882 +50F H10 H10 H H 0 1.839 11.220 30.600 +50F H11 H11 H H 0 3.783 11.809 32.484 +50F H12 H12 H H 0 2.247 12.219 32.510 +50F H13 H13 H H 0 2.610 14.105 31.315 +50F H14 H14 H H 0 4.014 14.013 32.041 +50F H15 H15 H H 0 5.301 15.729 29.267 +50F H16 H16 H H 0 8.016 15.958 28.472 +50F H17 H17 H H 0 6.834 15.496 27.544 +50F H18 H18 H H 0 5.893 17.603 27.581 +50F H19 H19 H H 0 7.388 17.736 27.149 +50F H21 H21 H H 0 5.299 18.222 30.014 +50F H22 H22 H H 0 6.466 18.691 30.941 +50F H23 H23 H H 0 7.395 16.588 30.979 +50F H24 H24 H H 0 5.883 16.468 31.389 +50F H25 H25 H H 0 6.073 20.210 28.341 +50F H26 H26 H H 0 7.005 21.648 29.949 +50F H27 H27 H H 0 8.089 20.523 30.404 +50F H28 H28 H H 0 8.799 19.789 27.446 +50F H29 H29 H H 0 7.751 20.877 26.840 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +50F C4 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[5a]H){1|C<2>,1|C<3>,1|H<1>} +50F C5 C[6a](C[6a]C[6a]C)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>} +50F C6 C[6a](C[6a]C[6a]H)2(CN){1|H<1>,1|N<2>,1|N<3>} +50F C11 C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N)(H){1|H<1>,3|C<4>} +50F C7 C(C[6a]C[6a]2)(N) +50F C10 C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[6a]H){2|C<4>} +50F C12 C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]H)(C[6]C[6]2H){1|N<3>,4|C<4>,5|H<1>} +50F N3 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,2|H<1>} +50F C1 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +50F C2 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<2>,1|C<3>,1|N<3>} +50F N8 N(CC[6a]) +50F N9 N(C[5a]C[5a]N[5a])(C[6a]C[6a]N[6a])(H) +50F N13 N[5a](C[5a]C[5a]C[6])(C[5]C[5]2H)(N[5a]C[5a]){1|N<3>,4|C<4>,6|H<1>} +50F N14 N[5a](N[5a]C[5a]C[5])(C[5a]C[5a]N){2|H<1>,3|C<4>} +50F C15 C[5](N[5a]C[5a]N[5a])(C[5]C[5]HH)2(H){1|C<4>,2|C<3>,4|H<1>} +50F C16 C[5](C[5]N[5a]C[5]H)(C[5]C[5]HH)(H)2{1|C<3>,1|N<2>,4|H<1>} +50F C17 C[5](C[5]C[5]HH)2(H)2{1|N<3>,3|H<1>} +50F C18 C[5](C[5]C[5]HH)2(H)2{1|N<3>,3|H<1>} +50F C19 C[5](C[5]N[5a]C[5]H)(C[5]C[5]HH)(H)2{1|C<3>,1|N<2>,4|H<1>} +50F C20 C[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2(H){1|C<3>,1|C<4>,1|N<2>,1|N<3>,5|H<1>} +50F C21 C[6](C[6]C[5a]C[6]H)(C[6]N[6]HH)(H)2{1|C<3>,1|N<3>,2|C<4>,2|H<1>} +50F C22 C[6](N[6]C[4]C[6])(C[6]C[6]HH)(H)2{1|C<3>,3|C<4>,4|H<1>} +50F N23 N[6](C[4]C[4]2H)(C[6]C[6]HH)2{1|C<4>,1|O<2>,8|H<1>} +50F C24 C[6](N[6]C[4]C[6])(C[6]C[6]HH)(H)2{1|C<3>,3|C<4>,4|H<1>} +50F C25 C[6](C[6]C[5a]C[6]H)(C[6]N[6]HH)(H)2{1|C<3>,1|N<3>,2|C<4>,2|H<1>} +50F C26 C[4](C[4]O[4]HH)2(N[6]C[6]2)(H){2|C<4>,4|H<1>} +50F C27 C[4](C[4]C[4]N[6]H)(O[4]C[4])(H)2{2|C<4>,2|H<1>} +50F O28 O[4](C[4]C[4]HH)2{1|H<1>,1|N<3>} +50F C29 C[4](C[4]C[4]N[6]H)(O[4]C[4])(H)2{2|C<4>,2|H<1>} +50F H1 H(C[6a]C[6a]2) +50F H2 H(C[5a]C[5a]2) +50F H3 H(C[6a]C[6a]2) +50F H4 H(C[6a]C[6a]N[6a]) +50F H5 H(NC[5a]C[6a]) +50F H6 H(C[5]N[5a]C[5]2) +50F H7 H(C[5]C[5]2H) +50F H8 H(C[5]C[5]2H) +50F H9 H(C[5]C[5]2H) +50F H10 H(C[5]C[5]2H) +50F H11 H(C[5]C[5]2H) +50F H12 H(C[5]C[5]2H) +50F H13 H(C[5]C[5]2H) +50F H14 H(C[5]C[5]2H) +50F H15 H(C[6]C[5a]C[6]2) +50F H16 H(C[6]C[6]2H) +50F H17 H(C[6]C[6]2H) +50F H18 H(C[6]C[6]N[6]H) +50F H19 H(C[6]C[6]N[6]H) +50F H21 H(C[6]C[6]N[6]H) +50F H22 H(C[6]C[6]N[6]H) +50F H23 H(C[6]C[6]2H) +50F H24 H(C[6]C[6]2H) +50F H25 H(C[4]C[4]2N[6]) +50F H26 H(C[4]C[4]O[4]H) +50F H27 H(C[4]C[4]O[4]H) +50F H28 H(C[4]C[4]O[4]H) +50F H29 H(C[4]C[4]O[4]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -50F O28 C29 SINGLE n 1.451 0.0125 1.451 0.0125 -50F C26 C29 SINGLE n 1.557 0.0186 1.557 0.0186 -50F C27 O28 SINGLE n 1.451 0.0125 1.451 0.0125 -50F C21 C22 SINGLE n 1.515 0.0100 1.515 0.0100 -50F C22 N23 SINGLE n 1.469 0.0100 1.469 0.0100 -50F C26 C27 SINGLE n 1.557 0.0186 1.557 0.0186 -50F N23 C26 SINGLE n 1.457 0.0199 1.457 0.0199 -50F C20 C21 SINGLE n 1.518 0.0168 1.518 0.0168 -50F N23 C24 SINGLE n 1.469 0.0100 1.469 0.0100 -50F C16 C17 SINGLE n 1.519 0.0200 1.519 0.0200 -50F C15 C16 SINGLE n 1.534 0.0100 1.534 0.0100 -50F C12 C20 SINGLE n 1.503 0.0100 1.503 0.0100 -50F C20 C25 SINGLE n 1.518 0.0168 1.518 0.0168 -50F C17 C18 SINGLE n 1.512 0.0200 1.512 0.0200 -50F C24 C25 SINGLE n 1.515 0.0100 1.515 0.0100 -50F C12 N13 SINGLE y 1.377 0.0200 1.377 0.0200 -50F C11 C12 DOUBLE y 1.376 0.0187 1.376 0.0187 -50F N13 C15 SINGLE n 1.463 0.0161 1.463 0.0161 -50F C15 C19 SINGLE n 1.534 0.0100 1.534 0.0100 -50F N13 N14 SINGLE y 1.365 0.0181 1.365 0.0181 -50F C11 C10 SINGLE y 1.398 0.0108 1.398 0.0108 -50F C10 N14 DOUBLE y 1.331 0.0100 1.331 0.0100 -50F C10 N9 SINGLE n 1.392 0.0150 1.392 0.0150 -50F C18 C19 SINGLE n 1.519 0.0200 1.519 0.0200 -50F C4 N9 SINGLE n 1.395 0.0178 1.395 0.0178 -50F C4 N3 SINGLE y 1.338 0.0104 1.338 0.0104 -50F C4 C5 DOUBLE y 1.394 0.0106 1.394 0.0106 -50F N3 C2 DOUBLE y 1.343 0.0100 1.343 0.0100 -50F C5 C6 SINGLE y 1.387 0.0103 1.387 0.0103 -50F C1 C2 SINGLE y 1.386 0.0100 1.386 0.0100 -50F C6 C1 DOUBLE y 1.377 0.0151 1.377 0.0151 -50F C6 C7 SINGLE n 1.441 0.0104 1.441 0.0104 -50F C7 N8 TRIPLE n 1.149 0.0200 1.149 0.0200 -50F C5 H1 SINGLE n 1.082 0.0130 0.942 0.0168 -50F C11 H2 SINGLE n 1.082 0.0130 0.942 0.0153 -50F C1 H3 SINGLE n 1.082 0.0130 0.943 0.0166 -50F C2 H4 SINGLE n 1.082 0.0130 0.944 0.0200 -50F N9 H5 SINGLE n 1.016 0.0100 0.875 0.0200 -50F C15 H6 SINGLE n 1.089 0.0100 0.988 0.0121 -50F C16 H7 SINGLE n 1.089 0.0100 0.980 0.0100 -50F C16 H8 SINGLE n 1.089 0.0100 0.980 0.0100 -50F C17 H9 SINGLE n 1.089 0.0100 0.978 0.0100 -50F C17 H10 SINGLE n 1.089 0.0100 0.978 0.0100 -50F C18 H11 SINGLE n 1.089 0.0100 0.978 0.0100 -50F C18 H12 SINGLE n 1.089 0.0100 0.978 0.0100 -50F C19 H13 SINGLE n 1.089 0.0100 0.980 0.0100 -50F C19 H14 SINGLE n 1.089 0.0100 0.980 0.0100 -50F C20 H15 SINGLE n 1.089 0.0100 0.990 0.0127 -50F C21 H16 SINGLE n 1.089 0.0100 0.972 0.0114 -50F C21 H17 SINGLE n 1.089 0.0100 0.972 0.0114 -50F C22 H18 SINGLE n 1.089 0.0100 0.980 0.0157 -50F C22 H19 SINGLE n 1.089 0.0100 0.980 0.0157 -50F C24 H21 SINGLE n 1.089 0.0100 0.980 0.0157 -50F C24 H22 SINGLE n 1.089 0.0100 0.980 0.0157 -50F C25 H23 SINGLE n 1.089 0.0100 0.972 0.0114 -50F C25 H24 SINGLE n 1.089 0.0100 0.972 0.0114 -50F C26 H25 SINGLE n 1.089 0.0100 0.983 0.0141 -50F C27 H26 SINGLE n 1.089 0.0100 0.982 0.0200 -50F C27 H27 SINGLE n 1.089 0.0100 0.982 0.0200 -50F C29 H28 SINGLE n 1.089 0.0100 0.982 0.0200 -50F C29 H29 SINGLE n 1.089 0.0100 0.982 0.0200 +50F O28 C29 SINGLE n 1.453 0.0100 1.453 0.0100 +50F C26 C29 SINGLE n 1.557 0.0200 1.557 0.0200 +50F C27 O28 SINGLE n 1.453 0.0100 1.453 0.0100 +50F C21 C22 SINGLE n 1.512 0.0100 1.512 0.0100 +50F C22 N23 SINGLE n 1.469 0.0100 1.469 0.0100 +50F C26 C27 SINGLE n 1.557 0.0200 1.557 0.0200 +50F N23 C26 SINGLE n 1.476 0.0128 1.476 0.0128 +50F C20 C21 SINGLE n 1.526 0.0143 1.526 0.0143 +50F N23 C24 SINGLE n 1.469 0.0100 1.469 0.0100 +50F C16 C17 SINGLE n 1.521 0.0200 1.521 0.0200 +50F C15 C16 SINGLE n 1.533 0.0130 1.533 0.0130 +50F C12 C20 SINGLE n 1.503 0.0100 1.503 0.0100 +50F C20 C25 SINGLE n 1.526 0.0143 1.526 0.0143 +50F C17 C18 SINGLE n 1.494 0.0200 1.494 0.0200 +50F C24 C25 SINGLE n 1.512 0.0100 1.512 0.0100 +50F C12 N13 SINGLE y 1.351 0.0138 1.351 0.0138 +50F C11 C12 DOUBLE y 1.381 0.0182 1.381 0.0182 +50F N13 C15 SINGLE n 1.461 0.0100 1.461 0.0100 +50F C15 C19 SINGLE n 1.533 0.0130 1.533 0.0130 +50F N13 N14 SINGLE y 1.378 0.0200 1.378 0.0200 +50F C11 C10 SINGLE y 1.403 0.0100 1.403 0.0100 +50F C10 N14 DOUBLE y 1.330 0.0158 1.330 0.0158 +50F C10 N9 SINGLE n 1.388 0.0123 1.388 0.0123 +50F C18 C19 SINGLE n 1.521 0.0200 1.521 0.0200 +50F C4 N9 SINGLE n 1.395 0.0168 1.395 0.0168 +50F C4 N3 SINGLE y 1.337 0.0127 1.337 0.0127 +50F C4 C5 DOUBLE y 1.393 0.0116 1.393 0.0116 +50F N3 C2 DOUBLE y 1.342 0.0105 1.342 0.0105 +50F C5 C6 SINGLE y 1.390 0.0100 1.390 0.0100 +50F C1 C2 SINGLE y 1.382 0.0100 1.382 0.0100 +50F C6 C1 DOUBLE y 1.383 0.0123 1.383 0.0123 +50F C6 C7 SINGLE n 1.441 0.0105 1.441 0.0105 +50F C7 N8 TRIPLE n 1.143 0.0104 1.143 0.0104 +50F C5 H1 SINGLE n 1.085 0.0150 0.945 0.0181 +50F C11 H2 SINGLE n 1.085 0.0150 0.940 0.0147 +50F C1 H3 SINGLE n 1.085 0.0150 0.942 0.0173 +50F C2 H4 SINGLE n 1.085 0.0150 0.943 0.0200 +50F N9 H5 SINGLE n 1.013 0.0120 0.868 0.0200 +50F C15 H6 SINGLE n 1.092 0.0100 0.990 0.0125 +50F C16 H7 SINGLE n 1.092 0.0100 0.976 0.0100 +50F C16 H8 SINGLE n 1.092 0.0100 0.976 0.0100 +50F C17 H9 SINGLE n 1.092 0.0100 0.980 0.0101 +50F C17 H10 SINGLE n 1.092 0.0100 0.980 0.0101 +50F C18 H11 SINGLE n 1.092 0.0100 0.980 0.0101 +50F C18 H12 SINGLE n 1.092 0.0100 0.980 0.0101 +50F C19 H13 SINGLE n 1.092 0.0100 0.976 0.0100 +50F C19 H14 SINGLE n 1.092 0.0100 0.976 0.0100 +50F C20 H15 SINGLE n 1.092 0.0100 0.989 0.0105 +50F C21 H16 SINGLE n 1.092 0.0100 0.972 0.0123 +50F C21 H17 SINGLE n 1.092 0.0100 0.972 0.0123 +50F C22 H18 SINGLE n 1.092 0.0100 0.970 0.0100 +50F C22 H19 SINGLE n 1.092 0.0100 0.970 0.0100 +50F C24 H21 SINGLE n 1.092 0.0100 0.970 0.0100 +50F C24 H22 SINGLE n 1.092 0.0100 0.970 0.0100 +50F C25 H23 SINGLE n 1.092 0.0100 0.972 0.0123 +50F C25 H24 SINGLE n 1.092 0.0100 0.972 0.0123 +50F C26 H25 SINGLE n 1.092 0.0100 0.984 0.0200 +50F C27 H26 SINGLE n 1.092 0.0100 0.987 0.0200 +50F C27 H27 SINGLE n 1.092 0.0100 0.987 0.0200 +50F C29 H28 SINGLE n 1.092 0.0100 0.987 0.0200 +50F C29 H29 SINGLE n 1.092 0.0100 0.987 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -156,121 +219,122 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -50F N9 C4 N3 116.004 3.00 -50F N9 C4 C5 122.033 2.90 -50F N3 C4 C5 121.963 1.50 -50F C4 C5 C6 119.135 1.50 -50F C4 C5 H1 120.971 1.50 -50F C6 C5 H1 119.894 1.50 -50F C5 C6 C1 119.272 1.50 -50F C5 C6 C7 120.220 1.50 -50F C1 C6 C7 120.508 1.50 -50F C12 C11 C10 106.886 2.27 -50F C12 C11 H2 125.600 1.50 -50F C10 C11 H2 127.514 1.50 -50F C6 C7 N8 177.968 1.50 -50F C11 C10 N14 111.420 1.50 -50F C11 C10 N9 127.789 3.00 -50F N14 C10 N9 120.791 3.00 -50F C20 C12 N13 122.613 1.50 -50F C20 C12 C11 128.954 2.10 -50F N13 C12 C11 108.433 2.05 -50F C4 N3 C2 117.519 1.50 -50F C2 C1 C6 117.971 1.50 -50F C2 C1 H3 120.677 1.50 -50F C6 C1 H3 121.352 1.50 -50F N3 C2 C1 124.139 1.50 -50F N3 C2 H4 117.639 1.50 -50F C1 C2 H4 118.222 1.50 -50F C10 N9 C4 127.658 3.00 -50F C10 N9 H5 115.718 1.50 -50F C4 N9 H5 116.625 2.10 -50F C12 N13 C15 126.078 2.46 -50F C12 N13 N14 111.346 1.50 -50F C15 N13 N14 121.792 1.82 -50F N13 N14 C10 104.747 1.50 -50F C16 C15 N13 113.752 2.20 -50F C16 C15 C19 102.534 1.50 -50F C16 C15 H6 109.222 1.50 -50F N13 C15 C19 113.752 2.20 -50F N13 C15 H6 108.756 1.83 -50F C19 C15 H6 109.222 1.50 -50F C17 C16 C15 104.854 1.66 -50F C17 C16 H7 110.839 1.50 -50F C17 C16 H8 110.839 1.50 -50F C15 C16 H7 111.118 1.50 -50F C15 C16 H8 111.118 1.50 -50F H7 C16 H8 108.877 1.50 -50F C16 C17 C18 105.475 1.91 -50F C16 C17 H9 110.839 1.50 -50F C16 C17 H10 110.839 1.50 -50F C18 C17 H9 110.679 1.50 -50F C18 C17 H10 110.679 1.50 -50F H9 C17 H10 108.634 1.62 -50F C17 C18 C19 105.475 1.91 -50F C17 C18 H11 110.679 1.50 -50F C17 C18 H12 110.679 1.50 -50F C19 C18 H11 110.839 1.50 -50F C19 C18 H12 110.839 1.50 -50F H11 C18 H12 108.634 1.62 -50F C15 C19 C18 104.854 1.66 -50F C15 C19 H13 111.118 1.50 -50F C15 C19 H14 111.118 1.50 -50F C18 C19 H13 110.839 1.50 -50F C18 C19 H14 110.839 1.50 -50F H13 C19 H14 108.877 1.50 -50F C21 C20 C12 112.379 1.50 -50F C21 C20 C25 110.119 1.94 -50F C21 C20 H15 107.498 1.50 -50F C12 C20 C25 112.379 1.50 -50F C12 C20 H15 107.266 1.50 -50F C25 C20 H15 107.498 1.50 -50F C22 C21 C20 111.741 1.61 -50F C22 C21 H16 109.491 1.50 -50F C22 C21 H17 109.491 1.50 -50F C20 C21 H16 109.230 1.50 -50F C20 C21 H17 109.230 1.50 -50F H16 C21 H17 108.430 1.50 -50F C21 C22 N23 111.725 1.50 -50F C21 C22 H18 109.565 1.50 -50F C21 C22 H19 109.565 1.50 -50F N23 C22 H18 109.467 1.50 -50F N23 C22 H19 109.467 1.50 -50F H18 C22 H19 108.194 1.50 -50F C22 N23 C26 109.471 3.00 -50F C22 N23 C24 109.822 1.50 -50F C26 N23 C24 109.471 3.00 -50F N23 C24 C25 111.725 1.50 -50F N23 C24 H21 109.467 1.50 -50F N23 C24 H22 109.467 1.50 -50F C25 C24 H21 109.565 1.50 -50F C25 C24 H22 109.565 1.50 -50F H21 C24 H22 108.194 1.50 -50F C20 C25 C24 111.741 1.61 -50F C20 C25 H23 109.230 1.50 -50F C20 C25 H24 109.230 1.50 -50F C24 C25 H23 109.491 1.50 -50F C24 C25 H24 109.491 1.50 -50F H23 C25 H24 108.430 1.50 -50F C29 C26 C27 89.015 2.00 -50F C29 C26 N23 114.691 3.00 -50F C29 C26 H25 112.606 2.54 -50F C27 C26 N23 114.691 3.00 -50F C27 C26 H25 112.606 2.54 -50F N23 C26 H25 111.637 2.43 -50F O28 C27 C26 91.882 1.99 -50F O28 C27 H26 113.188 1.50 -50F O28 C27 H27 113.188 1.50 -50F C26 C27 H26 112.606 2.54 -50F C26 C27 H27 112.606 2.54 -50F H26 C27 H27 110.753 1.50 -50F C29 O28 C27 91.568 1.50 -50F O28 C29 C26 91.882 1.99 -50F O28 C29 H28 113.188 1.50 -50F O28 C29 H29 113.188 1.50 -50F C26 C29 H28 112.606 2.54 -50F C26 C29 H29 112.606 2.54 -50F H28 C29 H29 110.753 1.50 +50F N9 C4 N3 115.838 3.00 +50F N9 C4 C5 122.239 3.00 +50F N3 C4 C5 121.923 1.50 +50F C4 C5 C6 119.101 1.50 +50F C4 C5 H1 120.996 1.50 +50F C6 C5 H1 119.903 1.50 +50F C5 C6 C1 119.294 1.50 +50F C5 C6 C7 120.179 1.50 +50F C1 C6 C7 120.527 1.50 +50F C12 C11 C10 108.748 3.00 +50F C12 C11 H2 124.499 1.50 +50F C10 C11 H2 126.754 1.50 +50F C6 C7 N8 180.000 3.00 +50F C11 C10 N14 111.581 1.50 +50F C11 C10 N9 126.277 3.00 +50F N14 C10 N9 122.142 3.00 +50F C20 C12 N13 124.524 3.00 +50F C20 C12 C11 129.332 3.00 +50F N13 C12 C11 106.144 1.50 +50F C4 N3 C2 117.772 2.11 +50F C2 C1 C6 117.891 1.50 +50F C2 C1 H3 120.664 1.50 +50F C6 C1 H3 121.445 1.50 +50F N3 C2 C1 124.019 1.50 +50F N3 C2 H4 117.693 1.50 +50F C1 C2 H4 118.288 1.50 +50F C10 N9 C4 125.304 3.00 +50F C10 N9 H5 117.288 1.75 +50F C4 N9 H5 117.408 3.00 +50F C12 N13 C15 129.885 3.00 +50F C12 N13 N14 108.145 1.80 +50F C15 N13 N14 121.970 1.50 +50F N13 N14 C10 105.382 3.00 +50F C16 C15 N13 112.680 1.50 +50F C16 C15 C19 103.356 2.73 +50F C16 C15 H6 108.992 1.50 +50F N13 C15 C19 112.680 1.50 +50F N13 C15 H6 108.953 1.50 +50F C19 C15 H6 108.992 1.50 +50F C17 C16 C15 104.311 3.00 +50F C17 C16 H7 111.205 1.50 +50F C17 C16 H8 111.205 1.50 +50F C15 C16 H7 111.083 1.50 +50F C15 C16 H8 111.083 1.50 +50F H7 C16 H8 108.753 1.50 +50F C16 C17 C18 105.779 3.00 +50F C16 C17 H9 110.666 1.50 +50F C16 C17 H10 110.666 1.50 +50F C18 C17 H9 110.565 1.50 +50F C18 C17 H10 110.565 1.50 +50F H9 C17 H10 108.604 1.88 +50F C17 C18 C19 105.779 3.00 +50F C17 C18 H11 110.565 1.50 +50F C17 C18 H12 110.565 1.50 +50F C19 C18 H11 110.666 1.50 +50F C19 C18 H12 110.666 1.50 +50F H11 C18 H12 108.604 1.88 +50F C15 C19 C18 104.311 3.00 +50F C15 C19 H13 111.083 1.50 +50F C15 C19 H14 111.083 1.50 +50F C18 C19 H13 111.205 1.50 +50F C18 C19 H14 111.205 1.50 +50F H13 C19 H14 108.753 1.50 +50F C21 C20 C12 112.428 1.50 +50F C21 C20 C25 109.713 1.50 +50F C21 C20 H15 107.756 1.50 +50F C12 C20 C25 112.428 1.50 +50F C12 C20 H15 107.299 1.50 +50F C25 C20 H15 107.756 1.50 +50F C22 C21 C20 111.489 3.00 +50F C22 C21 H16 109.517 1.50 +50F C22 C21 H17 109.517 1.50 +50F C20 C21 H16 109.274 1.50 +50F C20 C21 H17 109.274 1.50 +50F H16 C21 H17 108.149 1.50 +50F C21 C22 N23 111.485 1.98 +50F C21 C22 H18 109.563 1.50 +50F C21 C22 H19 109.563 1.50 +50F N23 C22 H18 109.647 1.50 +50F N23 C22 H19 109.647 1.50 +50F H18 C22 H19 108.111 1.50 +50F C22 N23 C26 113.978 3.00 +50F C22 N23 C24 109.026 1.50 +50F C26 N23 C24 113.978 3.00 +50F N23 C24 C25 111.485 1.98 +50F N23 C24 H21 109.647 1.50 +50F N23 C24 H22 109.647 1.50 +50F C25 C24 H21 109.563 1.50 +50F C25 C24 H22 109.563 1.50 +50F H21 C24 H22 108.111 1.50 +50F C20 C25 C24 111.489 3.00 +50F C20 C25 H23 109.274 1.50 +50F C20 C25 H24 109.274 1.50 +50F C24 C25 H23 109.517 1.50 +50F C24 C25 H24 109.517 1.50 +50F H23 C25 H24 108.149 1.50 +50F C29 C26 C27 88.960 3.00 +50F C29 C26 N23 109.662 3.00 +50F C29 C26 H25 112.497 3.00 +50F C27 C26 N23 109.662 3.00 +50F C27 C26 H25 112.497 3.00 +50F N23 C26 H25 111.833 1.50 +50F O28 C27 C26 92.404 3.00 +50F O28 C27 H26 113.055 1.78 +50F O28 C27 H27 113.055 1.78 +50F C26 C27 H26 112.497 3.00 +50F C26 C27 H27 112.497 3.00 +50F H26 C27 H27 110.812 1.50 +50F C29 O28 C27 91.198 1.50 +50F O28 C29 C26 92.404 3.00 +50F O28 C29 H28 113.055 1.78 +50F O28 C29 H29 113.055 1.78 +50F C26 C29 H28 112.497 3.00 +50F C26 C29 H29 112.497 3.00 +50F H28 C29 H29 110.812 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -281,38 +345,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -50F const_35 N9 C4 C5 C6 180.000 10.0 2 -50F sp2_sp2_7 N3 C4 N9 C10 0.000 5.0 2 -50F const_14 N9 C4 N3 C2 180.000 10.0 2 -50F const_sp2_sp2_9 C12 N13 N14 C10 0.000 5.0 2 -50F sp2_sp3_8 C12 N13 C15 C16 -90.000 10.0 6 -50F sp3_sp3_7 N13 C15 C16 C17 180.000 10.0 3 -50F sp3_sp3_115 C16 C15 C19 C18 180.000 10.0 3 -50F sp3_sp3_10 C15 C16 C17 C18 -60.000 10.0 3 -50F sp3_sp3_19 C16 C17 C18 C19 60.000 10.0 3 -50F sp3_sp3_28 C17 C18 C19 C15 -60.000 10.0 3 -50F sp3_sp3_43 C12 C20 C21 C22 180.000 10.0 3 -50F sp3_sp3_106 C21 C20 C25 C24 180.000 10.0 3 -50F const_26 C4 C5 C6 C7 180.000 10.0 2 -50F sp3_sp3_46 C20 C21 C22 N23 -60.000 10.0 3 -50F sp3_sp3_56 C21 C22 N23 C26 180.000 10.0 3 -50F sp3_sp3_61 C25 C24 N23 C22 -60.000 10.0 3 -50F sp3_sp3_103 C29 C26 N23 C22 180.000 10.0 3 -50F sp3_sp3_67 N23 C24 C25 C20 60.000 10.0 3 -50F sp3_sp3_91 C29 C26 C27 O28 180.000 10.0 3 -50F sp3_sp3_76 C27 C26 C29 O28 60.000 10.0 3 -50F sp3_sp3_88 C26 C27 O28 C29 60.000 10.0 3 -50F sp3_sp3_85 C26 C29 O28 C27 -60.000 10.0 3 -50F other_tor_1 N8 C7 C6 C5 90.000 10.0 1 -50F const_22 C2 C1 C6 C7 180.000 10.0 2 -50F const_31 N9 C10 C11 C12 180.000 10.0 2 -50F const_sp2_sp2_2 C10 C11 C12 C20 180.000 5.0 2 -50F sp2_sp2_1 C11 C10 N9 C4 180.000 5.0 2 -50F const_12 N9 C10 N14 N13 180.000 10.0 2 -50F const_sp2_sp2_8 C20 C12 N13 C15 0.000 5.0 2 -50F sp2_sp3_2 N13 C12 C20 C21 -90.000 10.0 6 -50F const_15 C1 C2 N3 C4 0.000 10.0 2 -50F const_17 C6 C1 C2 N3 0.000 10.0 2 +50F const_0 N9 C4 C5 C6 180.000 0.0 1 +50F sp2_sp2_1 N3 C4 N9 C10 0.000 5.0 2 +50F const_1 N9 C4 N3 C2 180.000 0.0 1 +50F const_2 C12 N13 N14 C10 0.000 0.0 1 +50F sp2_sp3_1 C12 N13 C15 C16 -90.000 20.0 6 +50F sp3_sp3_1 N13 C15 C16 C17 180.000 10.0 3 +50F sp3_sp3_2 C16 C15 C19 C18 180.000 10.0 3 +50F sp3_sp3_3 C15 C16 C17 C18 -60.000 10.0 3 +50F sp3_sp3_4 C16 C17 C18 C19 60.000 10.0 3 +50F sp3_sp3_5 C17 C18 C19 C15 -60.000 10.0 3 +50F sp3_sp3_6 C12 C20 C21 C22 180.000 10.0 3 +50F sp3_sp3_7 C21 C20 C25 C24 180.000 10.0 3 +50F const_3 C4 C5 C6 C7 180.000 0.0 1 +50F sp3_sp3_8 C20 C21 C22 N23 -60.000 10.0 3 +50F sp3_sp3_9 C21 C22 N23 C26 180.000 10.0 3 +50F sp3_sp3_10 C25 C24 N23 C22 -60.000 10.0 3 +50F sp3_sp3_11 C29 C26 N23 C22 180.000 10.0 3 +50F sp3_sp3_12 N23 C24 C25 C20 60.000 10.0 3 +50F sp3_sp3_13 C29 C26 C27 O28 180.000 10.0 3 +50F sp3_sp3_14 C27 C26 C29 O28 60.000 10.0 3 +50F sp3_sp3_15 C26 C27 O28 C29 60.000 10.0 3 +50F sp3_sp3_16 C26 C29 O28 C27 -60.000 10.0 3 +50F const_4 C2 C1 C6 C7 180.000 0.0 1 +50F const_5 N9 C10 C11 C12 180.000 0.0 1 +50F const_6 C10 C11 C12 C20 180.000 0.0 1 +50F sp2_sp2_2 C11 C10 N9 C4 180.000 5.0 2 +50F const_7 N9 C10 N14 N13 180.000 0.0 1 +50F const_8 C20 C12 N13 C15 0.000 0.0 1 +50F sp2_sp3_2 N13 C12 C20 C21 -90.000 20.0 6 +50F const_9 C1 C2 N3 C4 0.000 0.0 1 +50F const_10 C6 C1 C2 N3 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -321,57 +385,92 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -50F chir_1 C15 N13 C16 C19 both -50F chir_2 C20 C12 C21 C25 both -50F chir_3 N23 C26 C22 C24 both -50F chir_4 C26 N23 C29 C27 both +50F chir_1 C15 N13 C16 C19 both +50F chir_2 C20 C12 C21 C25 both +50F chir_3 N23 C26 C22 C24 both +50F chir_4 C26 N23 C29 C27 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -50F plan-1 C1 0.020 -50F plan-1 C2 0.020 -50F plan-1 C4 0.020 -50F plan-1 C5 0.020 -50F plan-1 C6 0.020 -50F plan-1 C7 0.020 -50F plan-1 H1 0.020 -50F plan-1 H3 0.020 -50F plan-1 H4 0.020 -50F plan-1 N3 0.020 -50F plan-1 N9 0.020 -50F plan-2 C10 0.020 -50F plan-2 C11 0.020 -50F plan-2 C12 0.020 -50F plan-2 C15 0.020 -50F plan-2 C20 0.020 -50F plan-2 H2 0.020 -50F plan-2 N13 0.020 -50F plan-2 N14 0.020 -50F plan-2 N9 0.020 -50F plan-3 C10 0.020 -50F plan-3 C4 0.020 -50F plan-3 H5 0.020 -50F plan-3 N9 0.020 +50F plan-1 C1 0.020 +50F plan-1 C2 0.020 +50F plan-1 C4 0.020 +50F plan-1 C5 0.020 +50F plan-1 C6 0.020 +50F plan-1 C7 0.020 +50F plan-1 H1 0.020 +50F plan-1 H3 0.020 +50F plan-1 H4 0.020 +50F plan-1 N3 0.020 +50F plan-1 N9 0.020 +50F plan-2 C10 0.020 +50F plan-2 C11 0.020 +50F plan-2 C12 0.020 +50F plan-2 C15 0.020 +50F plan-2 C20 0.020 +50F plan-2 H2 0.020 +50F plan-2 N13 0.020 +50F plan-2 N14 0.020 +50F plan-2 N9 0.020 +50F plan-3 C10 0.020 +50F plan-3 C4 0.020 +50F plan-3 H5 0.020 +50F plan-3 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +50F ring-1 C4 YES +50F ring-1 C5 YES +50F ring-1 C6 YES +50F ring-1 N3 YES +50F ring-1 C1 YES +50F ring-1 C2 YES +50F ring-2 C11 YES +50F ring-2 C10 YES +50F ring-2 C12 YES +50F ring-2 N13 YES +50F ring-2 N14 YES +50F ring-3 C15 NO +50F ring-3 C16 NO +50F ring-3 C17 NO +50F ring-3 C18 NO +50F ring-3 C19 NO +50F ring-4 C20 NO +50F ring-4 C21 NO +50F ring-4 C22 NO +50F ring-4 N23 NO +50F ring-4 C24 NO +50F ring-4 C25 NO +50F ring-5 C26 NO +50F ring-5 C27 NO +50F ring-5 O28 NO +50F ring-5 C29 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -50F InChI InChI 1.03 InChI=1S/C22H28N6O/c23-13-16-5-8-24-21(11-16)25-22-12-20(28(26-22)18-3-1-2-4-18)17-6-9-27(10-7-17)19-14-29-15-19/h5,8,11-12,17-19H,1-4,6-7,9-10,14-15H2,(H,24,25,26) -50F InChIKey InChI 1.03 GMTAOJMPNXLKJI-UHFFFAOYSA-N -50F SMILES_CANONICAL CACTVS 3.385 N#Cc1ccnc(Nc2cc(C3CCN(CC3)C4COC4)n(n2)C5CCCC5)c1 -50F SMILES CACTVS 3.385 N#Cc1ccnc(Nc2cc(C3CCN(CC3)C4COC4)n(n2)C5CCCC5)c1 -50F SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cnc(cc1C#N)Nc2cc(n(n2)C3CCCC3)C4CCN(CC4)C5COC5 -50F SMILES "OpenEye OEToolkits" 1.9.2 c1cnc(cc1C#N)Nc2cc(n(n2)C3CCCC3)C4CCN(CC4)C5COC5 +50F InChI InChI 1.03 "InChI=1S/C22H28N6O/c23-13-16-5-8-24-21(11-16)25-22-12-20(28(26-22)18-3-1-2-4-18)17-6-9-27(10-7-17)19-14-29-15-19/h5,8,11-12,17-19H,1-4,6-7,9-10,14-15H2,(H,24,25,26)" +50F InChIKey InChI 1.03 GMTAOJMPNXLKJI-UHFFFAOYSA-N +50F SMILES_CANONICAL CACTVS 3.385 "N#Cc1ccnc(Nc2cc(C3CCN(CC3)C4COC4)n(n2)C5CCCC5)c1" +50F SMILES CACTVS 3.385 "N#Cc1ccnc(Nc2cc(C3CCN(CC3)C4COC4)n(n2)C5CCCC5)c1" +50F SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cnc(cc1C#N)Nc2cc(n(n2)C3CCCC3)C4CCN(CC4)C5COC5" +50F SMILES "OpenEye OEToolkits" 1.9.2 "c1cnc(cc1C#N)Nc2cc(n(n2)C3CCCC3)C4CCN(CC4)C5COC5" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -50F acedrg 243 "dictionary generator" -50F acedrg_database 11 "data source" -50F rdkit 2017.03.2 "Chemoinformatics tool" -50F refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +50F acedrg 326 "dictionary generator" +50F acedrg_database 12 "data source" +50F rdkit 2023.03.3 "Chemoinformatics tool" +50F servalcat 0.4.120 'optimization tool' diff --git a/5/50P.cif b/5/50P.cif index bc87a106f..6609c2d5b 100644 --- a/5/50P.cif +++ b/5/50P.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,101 +7,143 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -50P 50P 7-oxo-5-phenyl-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile NON-POLYMER 35 21 . -# +50P 50P "7-oxo-5-phenyl-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile" NON-POLYMER 35 21 . + data_comp_50P -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -50P C4 C CR6 0 49.100 231.439 115.520 -50P C5 C CR6 0 49.685 230.377 114.783 -50P C8 C CR56 0 49.900 231.767 112.872 -50P C9 C CR5 0 50.185 232.241 111.597 -50P C10 C CR15 0 49.768 233.569 111.592 -50P C13 C CR6 0 48.932 232.689 114.855 -50P C3 C CH3 0 47.150 231.424 117.150 -50P C1 C CH3 0 49.414 232.178 117.934 -50P C2 C CH1 0 48.659 231.258 116.974 -50P N6 N NR6 0 50.070 230.558 113.489 -50P N11 N NRD5 0 49.257 233.932 112.756 -50P N12 N NT 0 49.340 232.819 113.540 -50P O14 O O 0 48.433 233.667 115.412 -50P C15 C CSP 0 50.779 231.511 110.534 -50P N16 N NSP 0 51.267 230.894 109.696 -50P C17 C CR6 0 49.925 229.019 115.333 -50P C18 C CR16 0 48.883 228.103 115.439 -50P C19 C CR16 0 49.112 226.833 115.953 -50P C20 C CR16 0 50.379 226.466 116.361 -50P C21 C CR16 0 51.421 227.366 116.257 -50P C22 C CR16 0 51.199 228.639 115.745 -50P H1 H H 0 49.837 234.152 110.854 -50P H2 H H 0 46.686 230.986 116.415 -50P H3 H H 0 46.920 232.369 117.159 -50P H4 H H 0 46.875 231.018 117.990 -50P H5 H H 0 50.342 232.252 117.653 -50P H6 H H 0 49.379 231.807 118.833 -50P H8 H H 0 49.006 233.061 117.935 -50P H9 H H 0 48.875 230.331 117.245 -50P H7 H H 0 50.444 229.865 113.033 -50P H10 H H 0 48.013 228.348 115.163 -50P H11 H H 0 48.399 226.220 116.023 -50P H12 H H 0 50.533 225.602 116.709 -50P H13 H H 0 52.287 227.118 116.535 -50P H14 H H 0 51.917 229.250 115.678 +50P C4 C1 C CR6 0 48.889 231.425 115.513 +50P C5 C2 C CR6 0 49.610 230.360 114.830 +50P C8 C3 C CR56 0 49.900 231.812 112.917 +50P C9 C4 C CR5 0 50.323 232.326 111.674 +50P C10 C5 C CR15 0 49.719 233.539 111.528 +50P C13 C6 C CR6 0 48.464 232.526 114.676 +50P C3 C7 C CH3 0 47.077 231.130 117.306 +50P C1 C8 C CH3 0 49.114 232.582 117.795 +50P C2 C9 C CH1 0 48.572 231.367 117.010 +50P N6 N1 N NH1 0 50.164 230.649 113.575 +50P N11 N2 N N20 0 48.945 233.803 112.592 +50P N12 N3 N NH0 0 49.055 232.735 113.461 +50P O14 O1 O O 0 47.626 233.366 115.059 +50P C15 C10 C CSP 0 51.212 231.689 110.767 +50P N16 N4 N NSP 0 51.927 231.177 110.038 +50P C17 C11 C CR6 0 49.897 228.983 115.359 +50P C18 C12 C CR16 0 48.865 228.179 115.830 +50P C19 C13 C CR16 0 49.114 226.891 116.276 +50P C20 C14 C CR16 0 50.378 226.361 116.189 +50P C21 C15 C CR16 0 51.398 227.118 115.669 +50P C22 C16 C CR16 0 51.153 228.404 115.216 +50P H1 H1 H H 0 49.826 234.112 110.783 +50P H2 H2 H H 0 46.563 231.921 117.069 +50P H3 H3 H H 0 46.954 230.937 118.251 +50P H4 H4 H H 0 46.759 230.376 116.782 +50P H5 H5 H H 0 50.050 232.718 117.574 +50P H6 H6 H H 0 49.032 232.420 118.751 +50P H8 H8 H H 0 48.611 233.380 117.560 +50P H9 H9 H H 0 49.052 230.585 117.371 +50P H7 H7 H H 0 50.683 230.059 113.177 +50P H10 H10 H H 0 47.996 228.533 115.904 +50P H11 H11 H H 0 48.410 226.375 116.632 +50P H12 H12 H H 0 50.544 225.480 116.485 +50P H13 H13 H H 0 52.268 226.758 115.608 +50P H14 H14 H H 0 51.868 228.919 114.880 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +50P C4 C[6](C[6]C[6a]N[6])(C[6]N[5a,6]O)(CCCH){1|H<1>,1|N<2>,3|C<3>} +50P C5 C[6](N[6]C[5a,6]H)(C[6a]C[6a]2)(C[6]C[6]C){1|N<3>,1|O<1>,2|H<1>,3|C<3>} +50P C8 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]H){1|H<1>,1|O<1>,2|C<3>} +50P C9 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)(CN){1|H<1>,2|C<3>} +50P C10 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(H){1|C<3>,1|N<3>} +50P C13 C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]C)(O){1|N<3>,3|C<3>} +50P C3 C(CC[6]CH)(H)3 +50P C1 C(CC[6]CH)(H)3 +50P C2 C(C[6]C[6]2)(CH3)2(H) +50P N6 N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6a]C[6])(H){1|C<2>,1|C<4>,1|N<2>,4|C<3>} +50P N11 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|C<3>,1|N<3>,1|O<1>} +50P N12 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]O){1|C<2>,1|C<3>,1|C<4>,2|H<1>} +50P O14 O(C[6]N[5a,6]C[6]) +50P C15 C(C[5a]C[5a,6]C[5a])(N) +50P N16 N(CC[5a]) +50P C17 C[6a](C[6]C[6]N[6])(C[6a]C[6a]H)2{1|C<4>,3|C<3>,3|H<1>} +50P C18 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|N<3>,2|C<3>,2|H<1>} +50P C19 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +50P C20 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +50P C21 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +50P C22 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|N<3>,2|C<3>,2|H<1>} +50P H1 H(C[5a]C[5a]N[5a]) +50P H2 H(CCHH) +50P H3 H(CCHH) +50P H4 H(CCHH) +50P H5 H(CCHH) +50P H6 H(CCHH) +50P H8 H(CCHH) +50P H9 H(CC[6]CC) +50P H7 H(N[6]C[5a,6]C[6]) +50P H10 H(C[6a]C[6a]2) +50P H11 H(C[6a]C[6a]2) +50P H12 H(C[6a]C[6a]2) +50P H13 H(C[6a]C[6a]2) +50P H14 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -50P C15 N16 TRIPLE n 1.149 0.0200 1.149 0.0200 -50P C9 C15 SINGLE n 1.420 0.0100 1.420 0.0100 -50P C9 C10 SINGLE y 1.371 0.0200 1.371 0.0200 -50P C10 N11 DOUBLE y 1.315 0.0104 1.315 0.0104 -50P C8 C9 DOUBLE y 1.403 0.0200 1.403 0.0200 -50P N11 N12 SINGLE y 1.366 0.0181 1.366 0.0181 -50P C8 N6 SINGLE y 1.361 0.0200 1.361 0.0200 -50P C8 N12 SINGLE y 1.396 0.0200 1.396 0.0200 -50P C5 N6 SINGLE y 1.351 0.0132 1.351 0.0132 -50P C13 N12 SINGLE y 1.379 0.0122 1.379 0.0122 -50P C5 C17 SINGLE n 1.483 0.0100 1.483 0.0100 -50P C4 C5 DOUBLE y 1.385 0.0166 1.385 0.0166 -50P C13 O14 DOUBLE n 1.228 0.0150 1.228 0.0150 -50P C4 C13 SINGLE y 1.391 0.0200 1.391 0.0200 -50P C17 C22 SINGLE y 1.388 0.0100 1.388 0.0100 -50P C21 C22 DOUBLE y 1.386 0.0100 1.386 0.0100 -50P C17 C18 DOUBLE y 1.388 0.0100 1.388 0.0100 -50P C20 C21 SINGLE y 1.376 0.0124 1.376 0.0124 -50P C4 C2 SINGLE n 1.522 0.0100 1.522 0.0100 -50P C18 C19 SINGLE y 1.386 0.0100 1.386 0.0100 -50P C19 C20 DOUBLE y 1.376 0.0114 1.376 0.0114 -50P C3 C2 SINGLE n 1.526 0.0116 1.526 0.0116 -50P C1 C2 SINGLE n 1.526 0.0116 1.526 0.0116 -50P C10 H1 SINGLE n 1.082 0.0130 0.943 0.0179 -50P C3 H2 SINGLE n 1.089 0.0100 0.973 0.0141 -50P C3 H3 SINGLE n 1.089 0.0100 0.973 0.0141 -50P C3 H4 SINGLE n 1.089 0.0100 0.973 0.0141 -50P C1 H5 SINGLE n 1.089 0.0100 0.973 0.0141 -50P C1 H6 SINGLE n 1.089 0.0100 0.973 0.0141 -50P C1 H8 SINGLE n 1.089 0.0100 0.973 0.0141 -50P C2 H9 SINGLE n 1.089 0.0100 0.993 0.0147 -50P N6 H7 SINGLE n 1.016 0.0100 0.908 0.0200 -50P C18 H10 SINGLE n 1.082 0.0130 0.945 0.0163 -50P C19 H11 SINGLE n 1.082 0.0130 0.943 0.0180 -50P C20 H12 SINGLE n 1.082 0.0130 0.944 0.0161 -50P C21 H13 SINGLE n 1.082 0.0130 0.943 0.0180 -50P C22 H14 SINGLE n 1.082 0.0130 0.945 0.0163 +50P C15 N16 TRIPLE n 1.143 0.0100 1.143 0.0100 +50P C9 C15 SINGLE n 1.421 0.0100 1.421 0.0100 +50P C9 C10 SINGLE y 1.361 0.0187 1.361 0.0187 +50P C10 N11 DOUBLE y 1.336 0.0200 1.336 0.0200 +50P C8 C9 DOUBLE y 1.413 0.0200 1.413 0.0200 +50P N11 N12 SINGLE y 1.380 0.0124 1.380 0.0124 +50P C8 N6 SINGLE n 1.362 0.0144 1.362 0.0144 +50P C8 N12 SINGLE y 1.377 0.0177 1.377 0.0177 +50P C5 N6 SINGLE n 1.384 0.0143 1.384 0.0143 +50P C13 N12 SINGLE n 1.361 0.0200 1.361 0.0200 +50P C5 C17 SINGLE n 1.490 0.0100 1.490 0.0100 +50P C4 C5 DOUBLE n 1.393 0.0200 1.393 0.0200 +50P C13 O14 DOUBLE n 1.237 0.0200 1.237 0.0200 +50P C4 C13 SINGLE n 1.391 0.0200 1.391 0.0200 +50P C17 C22 SINGLE y 1.387 0.0100 1.387 0.0100 +50P C21 C22 DOUBLE y 1.385 0.0100 1.385 0.0100 +50P C17 C18 DOUBLE y 1.387 0.0100 1.387 0.0100 +50P C20 C21 SINGLE y 1.376 0.0151 1.376 0.0151 +50P C4 C2 SINGLE n 1.517 0.0100 1.517 0.0100 +50P C18 C19 SINGLE y 1.385 0.0100 1.385 0.0100 +50P C19 C20 DOUBLE y 1.376 0.0130 1.376 0.0130 +50P C3 C2 SINGLE n 1.521 0.0200 1.521 0.0200 +50P C1 C2 SINGLE n 1.521 0.0200 1.521 0.0200 +50P C10 H1 SINGLE n 1.085 0.0150 0.946 0.0200 +50P C3 H2 SINGLE n 1.092 0.0100 0.972 0.0148 +50P C3 H3 SINGLE n 1.092 0.0100 0.972 0.0148 +50P C3 H4 SINGLE n 1.092 0.0100 0.972 0.0148 +50P C1 H5 SINGLE n 1.092 0.0100 0.972 0.0148 +50P C1 H6 SINGLE n 1.092 0.0100 0.972 0.0148 +50P C1 H8 SINGLE n 1.092 0.0100 0.972 0.0148 +50P C2 H9 SINGLE n 1.092 0.0100 0.988 0.0127 +50P N6 H7 SINGLE n 1.013 0.0120 0.883 0.0200 +50P C18 H10 SINGLE n 1.085 0.0150 0.943 0.0155 +50P C19 H11 SINGLE n 1.085 0.0150 0.943 0.0175 +50P C20 H12 SINGLE n 1.085 0.0150 0.944 0.0170 +50P C21 H13 SINGLE n 1.085 0.0150 0.943 0.0175 +50P C22 H14 SINGLE n 1.085 0.0150 0.943 0.0155 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -110,68 +151,69 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -50P C5 C4 C13 118.315 1.71 -50P C5 C4 C2 120.796 1.50 -50P C13 C4 C2 120.890 2.33 -50P N6 C5 C17 117.747 2.31 -50P N6 C5 C4 119.757 1.50 -50P C17 C5 C4 122.496 1.64 -50P C9 C8 N6 131.422 1.93 -50P C9 C8 N12 108.350 1.50 -50P N6 C8 N12 120.245 2.04 -50P C15 C9 C10 127.628 1.90 -50P C15 C9 C8 126.382 2.25 -50P C10 C9 C8 105.990 1.50 -50P C9 C10 N11 110.501 1.50 -50P C9 C10 H1 125.756 2.15 -50P N11 C10 H1 123.743 1.55 -50P N12 C13 O14 119.723 3.00 -50P N12 C13 C4 119.723 3.00 -50P O14 C13 C4 120.555 1.87 -50P C2 C3 H2 109.488 1.50 -50P C2 C3 H3 109.488 1.50 -50P C2 C3 H4 109.488 1.50 -50P H2 C3 H3 109.356 1.50 -50P H2 C3 H4 109.356 1.50 -50P H3 C3 H4 109.356 1.50 -50P C2 C1 H5 109.488 1.50 -50P C2 C1 H6 109.488 1.50 -50P C2 C1 H8 109.488 1.50 -50P H5 C1 H6 109.356 1.50 -50P H5 C1 H8 109.356 1.50 -50P H6 C1 H8 109.356 1.50 -50P C4 C2 C3 111.900 1.60 -50P C4 C2 C1 111.900 1.60 -50P C4 C2 H9 107.346 1.50 -50P C3 C2 C1 110.146 1.50 -50P C3 C2 H9 107.585 1.50 -50P C1 C2 H9 107.585 1.50 -50P C8 N6 C5 119.400 2.03 -50P C8 N6 H7 121.372 3.00 -50P C5 N6 H7 119.229 2.36 -50P C10 N11 N12 104.585 1.50 -50P N11 N12 C8 111.210 1.50 -50P N11 N12 C13 109.471 3.00 -50P C8 N12 C13 109.471 3.00 -50P N16 C15 C9 178.257 1.50 -50P C5 C17 C22 120.551 1.50 -50P C5 C17 C18 120.551 1.50 -50P C22 C17 C18 118.898 1.50 -50P C17 C18 C19 120.320 1.50 -50P C17 C18 H10 119.854 1.50 -50P C19 C18 H10 119.826 1.50 -50P C18 C19 C20 120.281 1.50 -50P C18 C19 H11 119.773 1.50 -50P C20 C19 H11 119.946 1.50 -50P C21 C20 C19 119.901 1.50 -50P C21 C20 H12 120.049 1.50 -50P C19 C20 H12 120.049 1.50 -50P C22 C21 C20 120.281 1.50 -50P C22 C21 H13 119.773 1.50 -50P C20 C21 H13 119.946 1.50 -50P C17 C22 C21 120.320 1.50 -50P C17 C22 H14 119.854 1.50 -50P C21 C22 H14 119.826 1.50 +50P C5 C4 C13 119.283 3.00 +50P C5 C4 C2 120.839 1.74 +50P C13 C4 C2 119.878 3.00 +50P N6 C5 C17 116.897 1.50 +50P N6 C5 C4 119.571 1.71 +50P C17 C5 C4 123.532 2.72 +50P C9 C8 N6 132.229 3.00 +50P C9 C8 N12 107.396 1.50 +50P N6 C8 N12 120.375 1.52 +50P C15 C9 C10 127.132 3.00 +50P C15 C9 C8 125.612 3.00 +50P C10 C9 C8 107.256 3.00 +50P C9 C10 N11 109.356 3.00 +50P C9 C10 H1 125.644 3.00 +50P N11 C10 H1 125.000 1.50 +50P N12 C13 O14 120.291 1.60 +50P N12 C13 C4 120.098 3.00 +50P O14 C13 C4 119.611 3.00 +50P C2 C3 H2 109.610 1.50 +50P C2 C3 H3 109.610 1.50 +50P C2 C3 H4 109.610 1.50 +50P H2 C3 H3 109.348 1.81 +50P H2 C3 H4 109.348 1.81 +50P H3 C3 H4 109.348 1.81 +50P C2 C1 H5 109.610 1.50 +50P C2 C1 H6 109.610 1.50 +50P C2 C1 H8 109.610 1.50 +50P H5 C1 H6 109.348 1.81 +50P H5 C1 H8 109.348 1.81 +50P H6 C1 H8 109.348 1.81 +50P C4 C2 C3 112.135 1.80 +50P C4 C2 C1 112.135 1.80 +50P C4 C2 H9 107.066 1.50 +50P C3 C2 C1 110.182 1.50 +50P C3 C2 H9 107.500 1.50 +50P C1 C2 H9 107.500 1.50 +50P C8 N6 C5 119.666 2.68 +50P C8 N6 H7 119.651 1.50 +50P C5 N6 H7 120.683 3.00 +50P C10 N11 N12 106.121 3.00 +50P N11 N12 C8 109.871 2.47 +50P N11 N12 C13 129.122 3.00 +50P C8 N12 C13 121.007 3.00 +50P N16 C15 C9 180.000 3.00 +50P C5 C17 C22 120.583 1.50 +50P C5 C17 C18 120.583 1.50 +50P C22 C17 C18 118.833 1.50 +50P C17 C18 C19 120.365 1.50 +50P C17 C18 H10 119.811 1.50 +50P C19 C18 H10 119.825 1.50 +50P C18 C19 C20 120.266 1.50 +50P C18 C19 H11 119.784 1.50 +50P C20 C19 H11 119.949 1.50 +50P C21 C20 C19 119.905 1.50 +50P C21 C20 H12 120.048 1.50 +50P C19 C20 H12 120.048 1.50 +50P C22 C21 C20 120.266 1.50 +50P C22 C21 H13 119.784 1.50 +50P C20 C21 H13 119.949 1.50 +50P C17 C22 C21 120.365 1.50 +50P C17 C22 H14 119.811 1.50 +50P C21 C22 H14 119.825 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -182,27 +224,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -50P sp2_sp2_3 C2 C4 C5 N6 180.000 5.0 2 -50P sp2_sp2_24 O14 C13 C4 C2 0.000 5.0 2 -50P sp2_sp3_2 C5 C4 C2 C3 -90.000 10.0 6 -50P const_11 C10 N11 N12 C8 0.000 10.0 2 -50P const_39 C5 C17 C18 C19 180.000 10.0 2 -50P const_19 C5 C17 C22 C21 180.000 10.0 2 -50P const_33 C17 C18 C19 C20 0.000 10.0 2 -50P const_29 C18 C19 C20 C21 0.000 10.0 2 -50P const_25 C19 C20 C21 C22 0.000 10.0 2 -50P const_21 C20 C21 C22 C17 0.000 10.0 2 -50P sp2_sp2_17 C22 C17 C5 N6 180.000 5.0 2 -50P sp2_sp2_7 C17 C5 N6 C8 180.000 5.0 2 -50P const_13 C9 C8 N12 N11 0.000 10.0 2 -50P const_sp2_sp2_4 N6 C8 C9 C15 0.000 5.0 2 -50P sp2_sp2_11 C9 C8 N6 C5 180.000 5.0 2 -50P other_tor_1 N16 C15 C9 C10 90.000 10.0 1 -50P const_sp2_sp2_6 N11 C10 C9 C15 180.000 5.0 2 -50P const_sp2_sp2_9 C9 C10 N11 N12 0.000 5.0 2 -50P sp2_sp2_16 O14 C13 N12 N11 0.000 5.0 2 -50P sp3_sp3_4 C1 C2 C3 H2 60.000 10.0 3 -50P sp3_sp3_10 H5 C1 C2 C3 180.000 10.0 3 +50P sp2_sp2_1 C2 C4 C5 N6 180.000 5.0 1 +50P sp2_sp2_2 O14 C13 C4 C2 0.000 5.0 1 +50P sp2_sp3_1 C5 C4 C2 C3 -90.000 20.0 6 +50P const_0 C10 N11 N12 C8 0.000 0.0 1 +50P const_1 C5 C17 C18 C19 180.000 0.0 1 +50P const_2 C5 C17 C22 C21 180.000 0.0 1 +50P const_3 C17 C18 C19 C20 0.000 0.0 1 +50P const_4 C18 C19 C20 C21 0.000 0.0 1 +50P const_5 C19 C20 C21 C22 0.000 0.0 1 +50P const_6 C20 C21 C22 C17 0.000 0.0 1 +50P sp2_sp2_3 C22 C17 C5 N6 180.000 5.0 2 +50P sp2_sp2_4 C17 C5 N6 C8 180.000 5.0 1 +50P const_7 C9 C8 N12 N11 0.000 0.0 1 +50P const_8 N6 C8 C9 C15 0.000 0.0 1 +50P sp2_sp2_5 C9 C8 N6 C5 180.000 5.0 1 +50P const_9 N11 C10 C9 C15 180.000 0.0 1 +50P const_10 C9 C10 N11 N12 0.000 0.0 1 +50P sp2_sp2_6 O14 C13 N12 N11 0.000 5.0 1 +50P sp3_sp3_1 C1 C2 C3 H2 60.000 10.0 3 +50P sp3_sp3_2 H5 C1 C2 C3 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -211,58 +253,94 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -50P chir_1 C2 C4 C3 C1 both +50P chir_1 C2 C4 C3 C1 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -50P plan-1 C10 0.020 -50P plan-1 C13 0.020 -50P plan-1 C15 0.020 -50P plan-1 C17 0.020 -50P plan-1 C2 0.020 -50P plan-1 C4 0.020 -50P plan-1 C5 0.020 -50P plan-1 C8 0.020 -50P plan-1 C9 0.020 -50P plan-1 H1 0.020 -50P plan-1 H7 0.020 -50P plan-1 N11 0.020 -50P plan-1 N12 0.020 -50P plan-1 N6 0.020 -50P plan-1 O14 0.020 -50P plan-2 C17 0.020 -50P plan-2 C18 0.020 -50P plan-2 C19 0.020 -50P plan-2 C20 0.020 -50P plan-2 C21 0.020 -50P plan-2 C22 0.020 -50P plan-2 C5 0.020 -50P plan-2 H10 0.020 -50P plan-2 H11 0.020 -50P plan-2 H12 0.020 -50P plan-2 H13 0.020 -50P plan-2 H14 0.020 +50P plan-1 C10 0.020 +50P plan-1 C13 0.020 +50P plan-1 C15 0.020 +50P plan-1 C8 0.020 +50P plan-1 C9 0.020 +50P plan-1 H1 0.020 +50P plan-1 N11 0.020 +50P plan-1 N12 0.020 +50P plan-1 N6 0.020 +50P plan-2 C17 0.020 +50P plan-2 C18 0.020 +50P plan-2 C19 0.020 +50P plan-2 C20 0.020 +50P plan-2 C21 0.020 +50P plan-2 C22 0.020 +50P plan-2 C5 0.020 +50P plan-2 H10 0.020 +50P plan-2 H11 0.020 +50P plan-2 H12 0.020 +50P plan-2 H13 0.020 +50P plan-2 H14 0.020 +50P plan-3 C13 0.020 +50P plan-3 C2 0.020 +50P plan-3 C4 0.020 +50P plan-3 C5 0.020 +50P plan-4 C17 0.020 +50P plan-4 C4 0.020 +50P plan-4 C5 0.020 +50P plan-4 N6 0.020 +50P plan-5 C13 0.020 +50P plan-5 C4 0.020 +50P plan-5 N12 0.020 +50P plan-5 O14 0.020 +50P plan-6 C5 0.020 +50P plan-6 C8 0.020 +50P plan-6 H7 0.020 +50P plan-6 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +50P ring-1 C4 NO +50P ring-1 C5 NO +50P ring-1 C8 NO +50P ring-1 C13 NO +50P ring-1 N6 NO +50P ring-1 N12 NO +50P ring-2 C8 YES +50P ring-2 C9 YES +50P ring-2 C10 YES +50P ring-2 N11 YES +50P ring-2 N12 YES +50P ring-3 C17 YES +50P ring-3 C18 YES +50P ring-3 C19 YES +50P ring-3 C20 YES +50P ring-3 C21 YES +50P ring-3 C22 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -50P SMILES ACDLabs 12.01 C2(C(C)C)=C(c1ccccc1)Nc3n(C2=O)ncc3C#N -50P InChI InChI 1.03 InChI=1S/C16H14N4O/c1-10(2)13-14(11-6-4-3-5-7-11)19-15-12(8-17)9-18-20(15)16(13)21/h3-7,9-10,19H,1-2H3 -50P InChIKey InChI 1.03 DHXKRMSKXLDZGY-UHFFFAOYSA-N -50P SMILES_CANONICAL CACTVS 3.385 CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3ccccc3 -50P SMILES CACTVS 3.385 CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3ccccc3 -50P SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3ccccc3 -50P SMILES "OpenEye OEToolkits" 1.9.2 CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3ccccc3 +50P SMILES ACDLabs 12.01 "C2(C(C)C)=C(c1ccccc1)Nc3n(C2=O)ncc3C#N" +50P InChI InChI 1.03 "InChI=1S/C16H14N4O/c1-10(2)13-14(11-6-4-3-5-7-11)19-15-12(8-17)9-18-20(15)16(13)21/h3-7,9-10,19H,1-2H3" +50P InChIKey InChI 1.03 DHXKRMSKXLDZGY-UHFFFAOYSA-N +50P SMILES_CANONICAL CACTVS 3.385 "CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3ccccc3" +50P SMILES CACTVS 3.385 "CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3ccccc3" +50P SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3ccccc3" +50P SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3ccccc3" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -50P acedrg 243 "dictionary generator" -50P acedrg_database 11 "data source" -50P rdkit 2017.03.2 "Chemoinformatics tool" -50P refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +50P acedrg 326 "dictionary generator" +50P acedrg_database 12 "data source" +50P rdkit 2023.03.3 "Chemoinformatics tool" +50P servalcat 0.4.120 'optimization tool' diff --git a/5/51D.cif b/5/51D.cif index b4c3dd129..870d17179 100644 --- a/5/51D.cif +++ b/5/51D.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,87 +7,122 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -51D 51D 3-chloro-4-fluoro-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]benzonitrile NON-POLYMER 28 21 . -# +51D 51D "3-chloro-4-fluoro-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]benzonitrile" NON-POLYMER 28 21 . + data_comp_51D -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -51D C2 C CR6 0 -24.189 18.217 44.486 -51D C3 C CR6 0 -23.631 19.376 44.996 -51D C4 C CR16 0 -22.438 19.323 45.696 -51D C5 C CR6 0 -21.800 18.099 45.886 -51D C6 C CR16 0 -22.371 16.936 45.367 -51D C7 C CR6 0 -23.574 16.979 44.659 -51D C8 C CR6 0 -24.179 15.734 44.108 -51D C9 C CR16 0 -24.338 15.512 42.749 -51D C10 C CR6 0 -24.915 14.314 42.354 -51D C12 C CR16 0 -25.119 13.687 44.526 -51D F1 F F 0 -25.350 18.298 43.809 -51D N11 N NRD6 0 -25.313 13.386 43.236 -51D N13 N NRD6 0 -24.578 14.801 45.013 -51D N14 N NR5 0 -25.118 14.000 40.989 -51D C15 C CR15 0 -24.701 12.894 40.318 -51D C16 C CR15 0 -25.130 13.034 39.034 -51D C17 C CR15 0 -25.802 14.253 39.001 -51D N18 N NRD5 0 -25.806 14.856 40.181 -51D C19 C CSP 0 -20.558 18.036 46.613 -51D N20 N NSP 0 -19.591 17.958 47.232 -51D CL CL CL 0 -24.410 20.901 44.769 -51D H1 H H 0 -22.060 20.109 46.041 -51D H2 H H 0 -21.940 16.108 45.495 -51D H3 H H 0 -24.063 16.157 42.120 -51D H4 H H 0 -25.395 13.041 45.159 -51D H5 H H 0 -24.208 12.178 40.698 -51D H6 H H 0 -25.000 12.434 38.321 -51D H7 H H 0 -26.211 14.618 38.233 +51D C2 C1 C CR6 0 -23.983 18.248 44.237 +51D C3 C2 C CR6 0 -23.516 19.420 44.809 +51D C4 C3 C CR16 0 -22.494 19.391 45.737 +51D C5 C4 C CR6 0 -21.948 18.171 46.108 +51D C6 C5 C CR16 0 -22.437 17.002 45.539 +51D C7 C6 C CR6 0 -23.489 16.999 44.621 +51D C8 C7 C CR6 0 -23.928 15.694 44.033 +51D C9 C8 C CR16 0 -24.423 15.542 42.746 +51D C10 C9 C CR6 0 -24.815 14.279 42.331 +51D C12 C10 C CR16 0 -24.323 13.462 44.381 +51D F1 F1 F F 0 -25.002 18.348 43.355 +51D N11 N1 N N20 0 -24.776 13.222 43.152 +51D N13 N2 N N20 0 -23.918 14.626 44.871 +51D N14 N3 N NH0 0 -25.300 14.021 41.018 +51D C15 C11 C CR15 0 -25.704 12.826 40.495 +51D C16 C12 C CR15 0 -26.083 13.062 39.211 +51D C17 C13 C CR15 0 -25.886 14.424 39.012 +51D N18 N4 N N20 0 -25.411 15.024 40.096 +51D C19 C14 C CSP 0 -20.880 18.118 47.075 +51D N20 N5 N NSP 0 -20.034 18.076 47.842 +51D CL CL1 CL CL 0 -24.203 20.935 44.341 +51D H1 H1 H H 0 -22.176 20.192 46.110 +51D H2 H2 H H 0 -22.053 16.175 45.802 +51D H3 H3 H H 0 -24.436 16.272 42.155 +51D H4 H4 H H 0 -24.291 12.723 44.968 +51D H5 H5 H H 0 -25.712 11.994 40.956 +51D H6 H6 H H 0 -26.410 12.433 38.590 +51D H7 H7 H H 0 -26.064 14.884 38.204 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +51D C2 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]2)(F){1|N<2>,2|C<3>,2|H<1>} +51D C3 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(Cl){1|C<2>,2|C<3>} +51D C4 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,1|F<1>,1|H<1>} +51D C5 C[6a](C[6a]C[6a]H)2(CN){1|Cl<1>,2|C<3>} +51D C6 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){1|F<1>,1|H<1>,1|N<2>,2|C<3>} +51D C7 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]F)(C[6a]C[6a]H){1|Cl<1>,1|C<2>,1|H<1>,3|C<3>} +51D C8 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|F<1>,1|N<2>,1|N<3>,2|C<3>,2|H<1>} +51D C9 C[6a](C[6a]C[6a]N[6a])(C[6a]N[5a]N[6a])(H){1|N<2>,4|C<3>} +51D C10 C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +51D C12 C[6a](N[6a]C[6a])2(H){1|N<3>,2|C<3>} +51D F1 F(C[6a]C[6a]2) +51D N11 N[6a](C[6a]C[6a]N[5a])(C[6a]N[6a]H){1|H<1>,1|N<2>,2|C<3>} +51D N13 N[6a](C[6a]C[6a]2)(C[6a]N[6a]H){1|H<1>,3|C<3>} +51D N14 N[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]){2|C<3>,3|H<1>} +51D C15 C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>} +51D C16 C[5a](C[5a]N[5a]H)2(H){1|C<3>} +51D C17 C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|H<1>} +51D N18 N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>} +51D C19 C(C[6a]C[6a]2)(N) +51D N20 N(CC[6a]) +51D CL Cl(C[6a]C[6a]2) +51D H1 H(C[6a]C[6a]2) +51D H2 H(C[6a]C[6a]2) +51D H3 H(C[6a]C[6a]2) +51D H4 H(C[6a]N[6a]2) +51D H5 H(C[5a]C[5a]N[5a]) +51D H6 H(C[5a]C[5a]2) +51D H7 H(C[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -51D C16 C17 SINGLE y 1.392 0.0178 1.392 0.0178 -51D C17 N18 DOUBLE y 1.324 0.0155 1.324 0.0155 -51D C15 C16 DOUBLE y 1.362 0.0138 1.362 0.0138 -51D N14 N18 SINGLE y 1.363 0.0101 1.363 0.0101 -51D N14 C15 SINGLE y 1.360 0.0163 1.360 0.0163 -51D C10 N14 SINGLE n 1.415 0.0108 1.415 0.0108 -51D C9 C10 DOUBLE y 1.387 0.0137 1.387 0.0137 -51D C10 N11 SINGLE y 1.336 0.0100 1.336 0.0100 -51D C8 C9 SINGLE y 1.387 0.0106 1.387 0.0106 -51D C12 N11 DOUBLE y 1.331 0.0100 1.331 0.0100 -51D C2 F1 SINGLE n 1.346 0.0102 1.346 0.0102 -51D C7 C8 SINGLE n 1.489 0.0102 1.489 0.0102 -51D C8 N13 DOUBLE y 1.356 0.0100 1.356 0.0100 -51D C3 CL SINGLE n 1.728 0.0100 1.728 0.0100 -51D C2 C7 DOUBLE y 1.386 0.0100 1.386 0.0100 -51D C2 C3 SINGLE y 1.378 0.0117 1.378 0.0117 -51D C12 N13 SINGLE y 1.322 0.0100 1.322 0.0100 -51D C6 C7 SINGLE y 1.391 0.0108 1.391 0.0108 -51D C3 C4 DOUBLE y 1.380 0.0117 1.380 0.0117 -51D C5 C6 DOUBLE y 1.393 0.0100 1.393 0.0100 -51D C4 C5 SINGLE y 1.391 0.0100 1.391 0.0100 -51D C5 C19 SINGLE n 1.441 0.0104 1.441 0.0104 -51D C19 N20 TRIPLE n 1.149 0.0200 1.149 0.0200 -51D C4 H1 SINGLE n 1.082 0.0130 0.938 0.0130 -51D C6 H2 SINGLE n 1.082 0.0130 0.942 0.0131 -51D C9 H3 SINGLE n 1.082 0.0130 0.942 0.0177 -51D C12 H4 SINGLE n 1.082 0.0130 0.946 0.0165 -51D C15 H5 SINGLE n 1.082 0.0130 0.949 0.0200 -51D C16 H6 SINGLE n 1.082 0.0130 0.941 0.0184 -51D C17 H7 SINGLE n 1.082 0.0130 0.944 0.0200 +51D C16 C17 SINGLE y 1.394 0.0200 1.394 0.0200 +51D C17 N18 DOUBLE y 1.327 0.0103 1.327 0.0103 +51D C15 C16 DOUBLE y 1.360 0.0129 1.360 0.0129 +51D N14 N18 SINGLE y 1.364 0.0100 1.364 0.0100 +51D N14 C15 SINGLE y 1.362 0.0110 1.362 0.0110 +51D C10 N14 SINGLE n 1.415 0.0100 1.415 0.0100 +51D C9 C10 DOUBLE y 1.385 0.0126 1.385 0.0126 +51D C10 N11 SINGLE y 1.337 0.0100 1.337 0.0100 +51D C8 C9 SINGLE y 1.388 0.0100 1.388 0.0100 +51D C12 N11 DOUBLE y 1.329 0.0100 1.329 0.0100 +51D C2 F1 SINGLE n 1.351 0.0103 1.351 0.0103 +51D C7 C8 SINGLE n 1.486 0.0100 1.486 0.0100 +51D C8 N13 DOUBLE y 1.355 0.0100 1.355 0.0100 +51D C3 CL SINGLE n 1.728 0.0100 1.728 0.0100 +51D C2 C7 DOUBLE y 1.387 0.0106 1.387 0.0106 +51D C2 C3 SINGLE y 1.384 0.0100 1.384 0.0100 +51D C12 N13 SINGLE y 1.324 0.0100 1.324 0.0100 +51D C6 C7 SINGLE y 1.392 0.0100 1.392 0.0100 +51D C3 C4 DOUBLE y 1.382 0.0100 1.382 0.0100 +51D C5 C6 DOUBLE y 1.391 0.0100 1.391 0.0100 +51D C4 C5 SINGLE y 1.391 0.0100 1.391 0.0100 +51D C5 C19 SINGLE n 1.441 0.0105 1.441 0.0105 +51D C19 N20 TRIPLE n 1.143 0.0104 1.143 0.0104 +51D C4 H1 SINGLE n 1.085 0.0150 0.939 0.0167 +51D C6 H2 SINGLE n 1.085 0.0150 0.950 0.0200 +51D C9 H3 SINGLE n 1.085 0.0150 0.943 0.0186 +51D C12 H4 SINGLE n 1.085 0.0150 0.944 0.0147 +51D C15 H5 SINGLE n 1.085 0.0150 0.951 0.0200 +51D C16 H6 SINGLE n 1.085 0.0150 0.943 0.0192 +51D C17 H7 SINGLE n 1.085 0.0150 0.947 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -96,52 +130,53 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -51D F1 C2 C7 119.727 1.50 -51D F1 C2 C3 119.211 1.50 -51D C7 C2 C3 121.062 1.50 -51D CL C3 C2 120.569 1.50 -51D CL C3 C4 119.250 1.50 -51D C2 C3 C4 120.180 1.50 -51D C3 C4 C5 120.234 1.50 -51D C3 C4 H1 119.889 1.50 -51D C5 C4 H1 119.878 1.50 -51D C6 C5 C4 120.051 1.50 -51D C6 C5 C19 120.032 1.50 -51D C4 C5 C19 119.917 1.50 -51D C7 C6 C5 120.849 1.50 -51D C7 C6 H2 119.420 1.50 -51D C5 C6 H2 119.731 1.50 -51D C8 C7 C2 121.176 1.50 -51D C8 C7 C6 121.201 1.50 -51D C2 C7 C6 117.623 1.50 -51D C9 C8 C7 122.353 1.50 -51D C9 C8 N13 121.527 1.50 -51D C7 C8 N13 116.120 1.50 -51D C10 C9 C8 119.648 1.50 -51D C10 C9 H3 120.574 1.50 -51D C8 C9 H3 119.778 1.50 -51D N14 C10 C9 121.295 1.50 -51D N14 C10 N11 115.494 1.50 -51D C9 C10 N11 123.211 1.50 -51D N11 C12 N13 125.479 1.50 -51D N11 C12 H4 117.364 1.50 -51D N13 C12 H4 117.158 1.50 -51D C10 N11 C12 114.404 1.50 -51D C8 N13 C12 115.732 1.50 -51D N18 N14 C15 112.007 1.50 -51D N18 N14 C10 120.302 1.50 -51D C15 N14 C10 127.691 1.50 -51D C16 C15 N14 106.820 1.50 -51D C16 C15 H5 128.148 2.54 -51D N14 C15 H5 125.032 3.00 -51D C17 C16 C15 105.437 1.70 -51D C17 C16 H6 127.371 1.50 -51D C15 C16 H6 127.191 1.50 -51D C16 C17 N18 112.083 1.76 -51D C16 C17 H7 124.630 2.17 -51D N18 C17 H7 123.287 1.93 -51D C17 N18 N14 103.653 1.50 -51D C5 C19 N20 177.968 1.50 +51D F1 C2 C7 119.806 1.50 +51D F1 C2 C3 119.314 1.50 +51D C7 C2 C3 120.880 1.50 +51D CL C3 C2 120.000 1.50 +51D CL C3 C4 119.965 1.50 +51D C2 C3 C4 120.034 1.50 +51D C3 C4 C5 119.794 1.50 +51D C3 C4 H1 119.800 1.50 +51D C5 C4 H1 120.407 1.50 +51D C6 C5 C4 119.871 1.50 +51D C6 C5 C19 120.078 1.50 +51D C4 C5 C19 120.051 1.50 +51D C7 C6 C5 121.984 1.50 +51D C7 C6 H2 118.882 1.50 +51D C5 C6 H2 119.134 1.50 +51D C8 C7 C2 122.517 1.76 +51D C8 C7 C6 120.046 1.70 +51D C2 C7 C6 117.437 1.50 +51D C9 C8 C7 122.417 1.50 +51D C9 C8 N13 121.511 1.50 +51D C7 C8 N13 116.072 1.75 +51D C10 C9 C8 119.692 1.59 +51D C10 C9 H3 120.576 1.50 +51D C8 C9 H3 119.732 1.50 +51D N14 C10 C9 121.257 1.50 +51D N14 C10 N11 115.489 1.50 +51D C9 C10 N11 123.254 1.50 +51D N11 C12 N13 125.560 1.50 +51D N11 C12 H4 117.148 1.50 +51D N13 C12 H4 117.293 1.50 +51D C10 N11 C12 114.014 1.50 +51D C8 N13 C12 115.969 1.50 +51D N18 N14 C15 112.006 1.50 +51D N18 N14 C10 120.452 1.50 +51D C15 N14 C10 127.542 1.50 +51D C16 C15 N14 106.746 1.50 +51D C16 C15 H5 128.414 3.00 +51D N14 C15 H5 124.840 3.00 +51D C17 C16 C15 105.443 3.00 +51D C17 C16 H6 127.467 1.50 +51D C15 C16 H6 127.090 2.00 +51D C16 C17 N18 112.017 2.71 +51D C16 C17 H7 124.960 3.00 +51D N18 C17 H7 123.024 3.00 +51D C17 N18 N14 103.788 1.50 +51D C5 C19 N20 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -152,81 +187,106 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -51D const_56 F1 C2 C3 CL 0.000 10.0 2 -51D const_30 F1 C2 C7 C8 0.000 10.0 2 -51D const_47 C16 C15 N14 N18 0.000 10.0 2 -51D const_15 C15 N14 N18 C17 0.000 10.0 2 -51D const_23 N14 C15 C16 C17 0.000 10.0 2 -51D const_19 C15 C16 C17 N18 0.000 10.0 2 -51D const_17 C16 C17 N18 N14 0.000 10.0 2 -51D const_45 CL C3 C4 C5 180.000 10.0 2 -51D const_40 C3 C4 C5 C19 180.000 10.0 2 -51D other_tor_1 N20 C19 C5 C6 90.000 10.0 1 -51D const_37 C19 C5 C6 C7 180.000 10.0 2 -51D const_32 C5 C6 C7 C8 180.000 10.0 2 -51D sp2_sp2_5 C2 C7 C8 C9 180.000 5.0 2 -51D const_51 C9 C8 N13 C12 0.000 10.0 2 -51D const_sp2_sp2_3 C7 C8 C9 C10 180.000 5.0 2 -51D const_sp2_sp2_7 N14 C10 C9 C8 180.000 5.0 2 -51D const_10 N14 C10 N11 C12 180.000 10.0 2 -51D sp2_sp2_2 C9 C10 N14 N18 0.000 5.0 2 -51D const_11 N13 C12 N11 C10 0.000 10.0 2 -51D const_13 N11 C12 N13 C8 0.000 10.0 2 +51D const_0 F1 C2 C3 CL 0.000 0.0 1 +51D const_1 F1 C2 C7 C8 0.000 0.0 1 +51D const_2 C16 C15 N14 N18 0.000 0.0 1 +51D const_3 C15 N14 N18 C17 0.000 0.0 1 +51D const_4 N14 C15 C16 C17 0.000 0.0 1 +51D const_5 C15 C16 C17 N18 0.000 0.0 1 +51D const_6 C16 C17 N18 N14 0.000 0.0 1 +51D const_7 CL C3 C4 C5 180.000 0.0 1 +51D const_8 C3 C4 C5 C19 180.000 0.0 1 +51D const_9 C19 C5 C6 C7 180.000 0.0 1 +51D const_10 C5 C6 C7 C8 180.000 0.0 1 +51D sp2_sp2_1 C2 C7 C8 C9 180.000 5.0 2 +51D const_11 C9 C8 N13 C12 0.000 0.0 1 +51D const_12 C7 C8 C9 C10 180.000 0.0 1 +51D const_13 N14 C10 C9 C8 180.000 0.0 1 +51D const_14 N14 C10 N11 C12 180.000 0.0 1 +51D sp2_sp2_2 C9 C10 N14 N18 0.000 5.0 2 +51D const_15 N13 C12 N11 C10 0.000 0.0 1 +51D const_16 N11 C12 N13 C8 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -51D plan-1 C19 0.020 -51D plan-1 C2 0.020 -51D plan-1 C3 0.020 -51D plan-1 C4 0.020 -51D plan-1 C5 0.020 -51D plan-1 C6 0.020 -51D plan-1 C7 0.020 -51D plan-1 C8 0.020 -51D plan-1 CL 0.020 -51D plan-1 F1 0.020 -51D plan-1 H1 0.020 -51D plan-1 H2 0.020 -51D plan-2 C10 0.020 -51D plan-2 C12 0.020 -51D plan-2 C7 0.020 -51D plan-2 C8 0.020 -51D plan-2 C9 0.020 -51D plan-2 H3 0.020 -51D plan-2 H4 0.020 -51D plan-2 N11 0.020 -51D plan-2 N13 0.020 -51D plan-2 N14 0.020 -51D plan-3 C10 0.020 -51D plan-3 C15 0.020 -51D plan-3 C16 0.020 -51D plan-3 C17 0.020 -51D plan-3 H5 0.020 -51D plan-3 H6 0.020 -51D plan-3 H7 0.020 -51D plan-3 N14 0.020 -51D plan-3 N18 0.020 +51D plan-1 C19 0.020 +51D plan-1 C2 0.020 +51D plan-1 C3 0.020 +51D plan-1 C4 0.020 +51D plan-1 C5 0.020 +51D plan-1 C6 0.020 +51D plan-1 C7 0.020 +51D plan-1 C8 0.020 +51D plan-1 CL 0.020 +51D plan-1 F1 0.020 +51D plan-1 H1 0.020 +51D plan-1 H2 0.020 +51D plan-2 C10 0.020 +51D plan-2 C12 0.020 +51D plan-2 C7 0.020 +51D plan-2 C8 0.020 +51D plan-2 C9 0.020 +51D plan-2 H3 0.020 +51D plan-2 H4 0.020 +51D plan-2 N11 0.020 +51D plan-2 N13 0.020 +51D plan-2 N14 0.020 +51D plan-3 C10 0.020 +51D plan-3 C15 0.020 +51D plan-3 C16 0.020 +51D plan-3 C17 0.020 +51D plan-3 H5 0.020 +51D plan-3 H6 0.020 +51D plan-3 H7 0.020 +51D plan-3 N14 0.020 +51D plan-3 N18 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +51D ring-1 C2 YES +51D ring-1 C3 YES +51D ring-1 C4 YES +51D ring-1 C5 YES +51D ring-1 C6 YES +51D ring-1 C7 YES +51D ring-2 C8 YES +51D ring-2 C9 YES +51D ring-2 C10 YES +51D ring-2 C12 YES +51D ring-2 N11 YES +51D ring-2 N13 YES +51D ring-3 N14 YES +51D ring-3 C15 YES +51D ring-3 C16 YES +51D ring-3 C17 YES +51D ring-3 N18 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -51D SMILES ACDLabs 12.01 c1(c(cc(cc1Cl)C#N)c2ncnc(c2)n3cccn3)F -51D InChI InChI 1.03 InChI=1S/C14H7ClFN5/c15-11-5-9(7-17)4-10(14(11)16)12-6-13(19-8-18-12)21-3-1-2-20-21/h1-6,8H -51D InChIKey InChI 1.03 UPDNOLJVPHHECL-UHFFFAOYSA-N -51D SMILES_CANONICAL CACTVS 3.385 Fc1c(Cl)cc(cc1c2cc(ncn2)n3cccn3)C#N -51D SMILES CACTVS 3.385 Fc1c(Cl)cc(cc1c2cc(ncn2)n3cccn3)C#N -51D SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cnn(c1)c2cc(ncn2)c3cc(cc(c3F)Cl)C#N -51D SMILES "OpenEye OEToolkits" 1.9.2 c1cnn(c1)c2cc(ncn2)c3cc(cc(c3F)Cl)C#N +51D SMILES ACDLabs 12.01 "c1(c(cc(cc1Cl)C#N)c2ncnc(c2)n3cccn3)F" +51D InChI InChI 1.03 "InChI=1S/C14H7ClFN5/c15-11-5-9(7-17)4-10(14(11)16)12-6-13(19-8-18-12)21-3-1-2-20-21/h1-6,8H" +51D InChIKey InChI 1.03 UPDNOLJVPHHECL-UHFFFAOYSA-N +51D SMILES_CANONICAL CACTVS 3.385 "Fc1c(Cl)cc(cc1c2cc(ncn2)n3cccn3)C#N" +51D SMILES CACTVS 3.385 "Fc1c(Cl)cc(cc1c2cc(ncn2)n3cccn3)C#N" +51D SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cnn(c1)c2cc(ncn2)c3cc(cc(c3F)Cl)C#N" +51D SMILES "OpenEye OEToolkits" 1.9.2 "c1cnn(c1)c2cc(ncn2)c3cc(cc(c3F)Cl)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -51D acedrg 243 "dictionary generator" -51D acedrg_database 11 "data source" -51D rdkit 2017.03.2 "Chemoinformatics tool" -51D refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +51D acedrg 326 "dictionary generator" +51D acedrg_database 12 "data source" +51D rdkit 2023.03.3 "Chemoinformatics tool" +51D servalcat 0.4.120 'optimization tool' diff --git a/5/51E.cif b/5/51E.cif index ddb1b47c7..1123f0039 100644 --- a/5/51E.cif +++ b/5/51E.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,91 +7,128 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -51E 51E 3-chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile NON-POLYMER 30 22 . -# +51E 51E "3-chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile" NON-POLYMER 30 22 . + data_comp_51E -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -51E C01 C CR16 0 -24.106 17.964 44.369 -51E C02 C CR6 0 -23.622 19.122 44.947 -51E C03 C CR16 0 -22.558 19.084 45.831 -51E C04 C CR6 0 -21.965 17.861 46.142 -51E C6 C CR16 0 -22.452 16.688 45.558 -51E C7 C CR6 0 -23.527 16.729 44.668 -51E C8 C CR6 0 -24.047 15.484 44.046 -51E C9 C CR16 0 -24.224 15.354 42.673 -51E C10 C CR6 0 -24.721 14.145 42.197 -51E N11 N NRD6 0 -25.021 13.139 43.045 -51E C12 C CR16 0 -24.822 13.350 44.341 -51E N13 N NRD6 0 -24.354 14.464 44.893 -51E C19 C CSP 0 -20.856 17.808 47.060 -51E N20 N NSP 0 -20.000 17.788 47.827 -51E CL CL CL 0 -24.363 20.649 44.558 -51E C1 C CR6 0 -25.405 13.552 38.095 -51E C2 C CR16 0 -24.779 12.544 38.780 -51E C3 C CR16 0 -24.542 12.718 40.134 -51E C4 C CR6 0 -24.947 13.902 40.745 -51E N1 N NRD6 0 -25.566 14.887 40.056 -51E C5 C CR16 0 -25.791 14.712 38.740 -51E F1 F F 0 -25.648 13.403 36.762 -51E H1 H H 0 -24.834 18.008 43.767 -51E H2 H H 0 -22.240 19.878 46.216 -51E H3 H H 0 -22.053 15.861 45.767 -51E H4 H H 0 -24.015 16.058 42.082 -51E H5 H H 0 -25.035 12.635 44.931 -51E H6 H H 0 -24.516 11.756 38.344 -51E H7 H H 0 -24.111 12.041 40.636 -51E H8 H H 0 -26.219 15.393 38.262 +51E C01 C1 C CR16 0 -3.562 -0.480 0.350 +51E C02 C2 C CR6 0 -4.632 -0.942 -0.393 +51E C03 C3 C CR16 0 -4.452 -1.544 -1.620 +51E C04 C4 C CR6 0 -3.165 -1.680 -2.122 +51E C6 C5 C CR16 0 -2.087 -1.211 -1.380 +51E C7 C6 C CR6 0 -2.254 -0.580 -0.143 +51E C8 C7 C CR6 0 -1.093 -0.091 0.670 +51E C9 C8 C CR16 0 0.186 0.135 0.163 +51E C10 C9 C CR6 0 1.193 0.579 1.018 +51E N11 N1 N N20 0 0.936 0.758 2.326 +51E C12 C10 C CR16 0 -0.294 0.504 2.733 +51E N13 N2 N N20 0 -1.318 0.083 1.998 +51E C19 C11 C CSP 0 -2.948 -2.306 -3.402 +51E N20 N3 N NSP 0 -2.776 -2.802 -4.418 +51E CL CL1 CL CL 0 -6.242 -0.766 0.245 +51E C1 C12 C CR6 0 5.091 1.353 -0.423 +51E C2 C13 C CR16 0 4.852 1.558 0.907 +51E C3 C14 C CR16 0 3.584 1.313 1.406 +51E C4 C15 C CR6 0 2.585 0.864 0.545 +51E N1 N4 N N20 0 2.839 0.667 -0.765 +51E C5 C16 C CR16 0 4.072 0.908 -1.236 +51E F1 F1 F F 0 6.319 1.587 -0.924 +51E H1 H1 H H 0 -3.723 -0.065 1.180 +51E H2 H2 H H 0 -5.194 -1.856 -2.105 +51E H3 H3 H H 0 -1.220 -1.310 -1.733 +51E H4 H4 H H 0 0.358 0.017 -0.756 +51E H5 H5 H H 0 -0.467 0.634 3.660 +51E H6 H6 H H 0 5.538 1.862 1.475 +51E H7 H7 H H 0 3.407 1.450 2.320 +51E H8 H8 H H 0 4.238 0.768 -2.151 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +51E C01 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]2)(H){1|N<2>,2|C<3>,2|H<1>} +51E C02 C[6a](C[6a]C[6a]H)2(Cl){1|C<2>,2|C<3>} +51E C03 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,2|H<1>} +51E C04 C[6a](C[6a]C[6a]H)2(CN){1|Cl<1>,2|C<3>} +51E C6 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|H<1>} +51E C7 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)2{1|Cl<1>,1|C<2>,1|H<1>,3|C<3>} +51E C8 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,3|C<3>,3|H<1>} +51E C9 C[6a](C[6a]C[6a]N[6a])2(H){1|N<2>,4|C<3>} +51E C10 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +51E N11 N[6a](C[6a]C[6a]2)(C[6a]N[6a]H){1|H<1>,1|N<2>,2|C<3>} +51E C12 C[6a](N[6a]C[6a])2(H){3|C<3>} +51E N13 N[6a](C[6a]C[6a]2)(C[6a]N[6a]H){1|H<1>,3|C<3>} +51E C19 C(C[6a]C[6a]2)(N) +51E N20 N(CC[6a]) +51E CL Cl(C[6a]C[6a]2) +51E C1 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(F){1|C<3>,1|H<1>} +51E C2 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +51E C3 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|F<1>,1|N<2>,2|C<3>} +51E C4 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +51E N1 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|F<1>,1|H<1>,1|N<2>,2|C<3>} +51E C5 C[6a](C[6a]C[6a]F)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +51E F1 F(C[6a]C[6a]2) +51E H1 H(C[6a]C[6a]2) +51E H2 H(C[6a]C[6a]2) +51E H3 H(C[6a]C[6a]2) +51E H4 H(C[6a]C[6a]2) +51E H5 H(C[6a]N[6a]2) +51E H6 H(C[6a]C[6a]2) +51E H7 H(C[6a]C[6a]2) +51E H8 H(C[6a]C[6a]N[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -51E C1 F1 SINGLE n 1.363 0.0182 1.363 0.0182 -51E C1 C5 DOUBLE y 1.378 0.0116 1.378 0.0116 -51E C1 C2 SINGLE y 1.367 0.0111 1.367 0.0111 -51E N1 C5 SINGLE y 1.339 0.0127 1.339 0.0127 -51E C2 C3 DOUBLE y 1.382 0.0100 1.382 0.0100 -51E C4 N1 DOUBLE y 1.345 0.0113 1.345 0.0113 -51E C3 C4 SINGLE y 1.386 0.0123 1.386 0.0123 -51E C10 C4 SINGLE n 1.488 0.0100 1.488 0.0100 -51E C9 C10 DOUBLE y 1.389 0.0100 1.389 0.0100 -51E C10 N11 SINGLE y 1.345 0.0111 1.345 0.0111 -51E C8 C9 SINGLE y 1.389 0.0100 1.389 0.0100 -51E N11 C12 DOUBLE y 1.322 0.0100 1.322 0.0100 -51E C7 C8 SINGLE n 1.486 0.0100 1.486 0.0100 -51E C8 N13 DOUBLE y 1.356 0.0100 1.356 0.0100 -51E C01 C7 DOUBLE y 1.393 0.0100 1.393 0.0100 -51E C01 C02 SINGLE y 1.379 0.0100 1.379 0.0100 -51E C02 CL SINGLE n 1.741 0.0100 1.741 0.0100 -51E C12 N13 SINGLE y 1.322 0.0100 1.322 0.0100 -51E C6 C7 SINGLE y 1.391 0.0108 1.391 0.0108 -51E C02 C03 DOUBLE y 1.380 0.0117 1.380 0.0117 -51E C04 C6 DOUBLE y 1.393 0.0100 1.393 0.0100 -51E C03 C04 SINGLE y 1.391 0.0100 1.391 0.0100 -51E C04 C19 SINGLE n 1.441 0.0104 1.441 0.0104 -51E C19 N20 TRIPLE n 1.149 0.0200 1.149 0.0200 -51E C01 H1 SINGLE n 1.082 0.0130 0.945 0.0103 -51E C03 H2 SINGLE n 1.082 0.0130 0.938 0.0130 -51E C6 H3 SINGLE n 1.082 0.0130 0.942 0.0131 -51E C9 H4 SINGLE n 1.082 0.0130 0.942 0.0167 -51E C12 H5 SINGLE n 1.082 0.0130 0.952 0.0187 -51E C2 H6 SINGLE n 1.082 0.0130 0.939 0.0100 -51E C3 H7 SINGLE n 1.082 0.0130 0.947 0.0200 -51E C5 H8 SINGLE n 1.082 0.0130 0.936 0.0100 +51E C1 F1 SINGLE n 1.347 0.0112 1.347 0.0112 +51E C1 C5 DOUBLE y 1.378 0.0151 1.378 0.0151 +51E C1 C2 SINGLE y 1.368 0.0119 1.368 0.0119 +51E N1 C5 SINGLE y 1.340 0.0159 1.340 0.0159 +51E C2 C3 DOUBLE y 1.385 0.0100 1.385 0.0100 +51E C4 N1 DOUBLE y 1.344 0.0136 1.344 0.0136 +51E C3 C4 SINGLE y 1.385 0.0146 1.385 0.0146 +51E C10 C4 SINGLE n 1.487 0.0100 1.487 0.0100 +51E C9 C10 DOUBLE y 1.385 0.0132 1.385 0.0132 +51E C10 N11 SINGLE y 1.344 0.0135 1.344 0.0135 +51E C8 C9 SINGLE y 1.387 0.0100 1.387 0.0100 +51E N11 C12 DOUBLE y 1.324 0.0100 1.324 0.0100 +51E C7 C8 SINGLE n 1.486 0.0100 1.486 0.0100 +51E C8 N13 DOUBLE y 1.355 0.0100 1.355 0.0100 +51E C01 C7 DOUBLE y 1.395 0.0100 1.395 0.0100 +51E C01 C02 SINGLE y 1.382 0.0100 1.382 0.0100 +51E C02 CL SINGLE n 1.741 0.0122 1.741 0.0122 +51E C12 N13 SINGLE y 1.330 0.0100 1.330 0.0100 +51E C6 C7 SINGLE y 1.392 0.0100 1.392 0.0100 +51E C02 C03 DOUBLE y 1.380 0.0100 1.380 0.0100 +51E C04 C6 DOUBLE y 1.391 0.0100 1.391 0.0100 +51E C03 C04 SINGLE y 1.391 0.0100 1.391 0.0100 +51E C04 C19 SINGLE n 1.441 0.0105 1.441 0.0105 +51E C19 N20 TRIPLE n 1.143 0.0104 1.143 0.0104 +51E C01 H1 SINGLE n 1.085 0.0150 0.942 0.0112 +51E C03 H2 SINGLE n 1.085 0.0150 0.940 0.0158 +51E C6 H3 SINGLE n 1.085 0.0150 0.942 0.0100 +51E C9 H4 SINGLE n 1.085 0.0150 0.944 0.0153 +51E C12 H5 SINGLE n 1.085 0.0150 0.951 0.0133 +51E C2 H6 SINGLE n 1.085 0.0150 0.941 0.0125 +51E C3 H7 SINGLE n 1.085 0.0150 0.943 0.0188 +51E C5 H8 SINGLE n 1.085 0.0150 0.941 0.0106 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -100,55 +136,56 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -51E C7 C01 C02 120.490 1.50 -51E C7 C01 H1 119.741 1.50 -51E C02 C01 H1 119.769 1.50 -51E C01 C02 CL 119.285 1.50 -51E C01 C02 C03 121.264 1.50 -51E CL C02 C03 119.451 1.50 -51E C02 C03 C04 119.727 1.50 -51E C02 C03 H2 119.916 1.50 -51E C04 C03 H2 120.357 1.50 -51E C6 C04 C03 119.545 1.50 -51E C6 C04 C19 120.285 1.50 -51E C03 C04 C19 120.170 1.50 -51E C7 C6 C04 120.343 1.50 -51E C7 C6 H3 119.673 1.50 -51E C04 C6 H3 119.984 1.50 -51E C8 C7 C01 120.684 1.50 -51E C8 C7 C6 120.684 1.50 -51E C01 C7 C6 118.631 1.50 -51E C9 C8 C7 122.317 1.50 -51E C9 C8 N13 121.564 1.50 -51E C7 C8 N13 116.119 1.50 -51E C10 C9 C8 118.742 1.50 -51E C10 C9 H4 120.408 1.50 -51E C8 C9 H4 120.850 1.50 -51E C4 C10 C9 121.644 1.50 -51E C4 C10 N11 116.793 1.50 -51E C9 C10 N11 121.564 1.50 -51E C10 N11 C12 116.846 1.50 -51E N11 C12 N13 125.516 1.50 -51E N11 C12 H5 117.242 1.50 -51E N13 C12 H5 117.242 1.50 -51E C8 N13 C12 115.768 1.50 -51E C04 C19 N20 177.968 1.50 -51E F1 C1 C5 119.646 1.50 -51E F1 C1 C2 119.118 1.50 -51E C5 C1 C2 121.236 1.50 -51E C1 C2 C3 118.550 1.50 -51E C1 C2 H6 120.783 1.50 -51E C3 C2 H6 120.667 1.50 -51E C2 C3 C4 119.097 1.50 -51E C2 C3 H7 120.395 1.50 -51E C4 C3 H7 120.507 1.50 -51E N1 C4 C3 121.989 1.50 -51E N1 C4 C10 116.614 1.50 -51E C3 C4 C10 121.397 1.50 -51E C5 N1 C4 117.876 1.50 -51E C1 C5 N1 121.251 1.50 -51E C1 C5 H8 119.998 1.50 -51E N1 C5 H8 118.752 1.50 +51E C7 C01 C02 119.644 1.50 +51E C7 C01 H1 120.119 1.50 +51E C02 C01 H1 120.237 1.50 +51E C01 C02 CL 119.204 1.50 +51E C01 C02 C03 121.217 1.50 +51E CL C02 C03 119.578 1.50 +51E C02 C03 C04 119.412 1.50 +51E C02 C03 H2 119.920 1.50 +51E C04 C03 H2 120.668 1.50 +51E C6 C04 C03 119.489 1.50 +51E C6 C04 C19 120.269 1.50 +51E C03 C04 C19 120.242 1.50 +51E C7 C6 C04 121.602 1.50 +51E C7 C6 H3 118.886 1.50 +51E C04 C6 H3 119.513 1.50 +51E C8 C7 C01 121.311 1.70 +51E C8 C7 C6 120.053 2.12 +51E C01 C7 C6 118.636 1.50 +51E C9 C8 C7 122.975 1.50 +51E C9 C8 N13 120.106 1.50 +51E C7 C8 N13 116.918 1.50 +51E C10 C9 C8 118.497 1.50 +51E C10 C9 H4 121.076 1.50 +51E C8 C9 H4 120.428 1.50 +51E C4 C10 C9 121.799 1.50 +51E C4 C10 N11 116.884 1.72 +51E C9 C10 N11 121.317 1.50 +51E C10 N11 C12 116.931 1.50 +51E N11 C12 N13 127.374 1.50 +51E N11 C12 H5 116.313 1.50 +51E N13 C12 H5 116.313 1.50 +51E C8 N13 C12 115.775 1.50 +51E C04 C19 N20 180.000 3.00 +51E F1 C1 C5 120.790 1.65 +51E F1 C1 C2 119.737 1.50 +51E C5 C1 C2 119.474 1.50 +51E C1 C2 C3 118.881 1.50 +51E C1 C2 H6 120.573 1.50 +51E C3 C2 H6 120.547 1.50 +51E C2 C3 C4 119.452 1.50 +51E C2 C3 H7 120.169 1.50 +51E C4 C3 H7 120.379 1.50 +51E N1 C4 C3 122.201 1.50 +51E N1 C4 C10 116.523 1.50 +51E C3 C4 C10 121.276 1.50 +51E C5 N1 C4 118.280 1.50 +51E C1 C5 N1 121.713 1.50 +51E C1 C5 H8 119.596 1.50 +51E N1 C5 H8 118.691 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -159,84 +196,110 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -51E const_58 C7 C01 C02 CL 180.000 10.0 2 -51E const_sp2_sp2_2 C02 C01 C7 C8 180.000 5.0 2 -51E const_33 N11 C12 N13 C8 0.000 10.0 2 -51E const_53 F1 C1 C2 C3 180.000 10.0 2 -51E const_37 F1 C1 C5 N1 180.000 10.0 2 -51E const_47 C1 C2 C3 C4 0.000 10.0 2 -51E const_43 C2 C3 C4 N1 0.000 10.0 2 -51E const_41 C3 C4 N1 C5 0.000 10.0 2 -51E const_39 C1 C5 N1 C4 0.000 10.0 2 -51E const_19 CL C02 C03 C04 180.000 10.0 2 -51E const_14 C02 C03 C04 C19 180.000 10.0 2 -51E other_tor_1 N20 C19 C04 C6 90.000 10.0 1 -51E const_11 C19 C04 C6 C7 180.000 10.0 2 -51E const_sp2_sp2_6 C04 C6 C7 C8 180.000 5.0 2 -51E sp2_sp2_5 C01 C7 C8 C9 180.000 5.0 2 -51E const_55 C9 C8 N13 C12 0.000 10.0 2 -51E const_23 C7 C8 C9 C10 180.000 10.0 2 -51E const_27 C4 C10 C9 C8 180.000 10.0 2 -51E sp2_sp2_2 C9 C10 C4 N1 0.000 5.0 2 -51E const_30 C4 C10 N11 C12 180.000 10.0 2 -51E const_31 N13 C12 N11 C10 0.000 10.0 2 +51E const_0 C7 C01 C02 CL 180.000 0.0 1 +51E const_1 C02 C01 C7 C8 180.000 0.0 1 +51E const_2 N11 C12 N13 C8 0.000 0.0 1 +51E const_3 F1 C1 C2 C3 180.000 0.0 1 +51E const_4 F1 C1 C5 N1 180.000 0.0 1 +51E const_5 C1 C2 C3 C4 0.000 0.0 1 +51E const_6 C2 C3 C4 N1 0.000 0.0 1 +51E const_7 C3 C4 N1 C5 0.000 0.0 1 +51E const_8 C1 C5 N1 C4 0.000 0.0 1 +51E const_9 CL C02 C03 C04 180.000 0.0 1 +51E const_10 C02 C03 C04 C19 180.000 0.0 1 +51E const_11 C19 C04 C6 C7 180.000 0.0 1 +51E const_12 C04 C6 C7 C8 180.000 0.0 1 +51E sp2_sp2_1 C01 C7 C8 C9 180.000 5.0 2 +51E const_13 C9 C8 N13 C12 0.000 0.0 1 +51E const_14 C7 C8 C9 C10 180.000 0.0 1 +51E const_15 C4 C10 C9 C8 180.000 0.0 1 +51E sp2_sp2_2 C9 C10 C4 N1 0.000 5.0 2 +51E const_16 C4 C10 N11 C12 180.000 0.0 1 +51E const_17 N13 C12 N11 C10 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -51E plan-1 C01 0.020 -51E plan-1 C02 0.020 -51E plan-1 C03 0.020 -51E plan-1 C04 0.020 -51E plan-1 C19 0.020 -51E plan-1 C6 0.020 -51E plan-1 C7 0.020 -51E plan-1 C8 0.020 -51E plan-1 CL 0.020 -51E plan-1 H1 0.020 -51E plan-1 H2 0.020 -51E plan-1 H3 0.020 -51E plan-2 C10 0.020 -51E plan-2 C12 0.020 -51E plan-2 C4 0.020 -51E plan-2 C7 0.020 -51E plan-2 C8 0.020 -51E plan-2 C9 0.020 -51E plan-2 H4 0.020 -51E plan-2 H5 0.020 -51E plan-2 N11 0.020 -51E plan-2 N13 0.020 -51E plan-3 C1 0.020 -51E plan-3 C10 0.020 -51E plan-3 C2 0.020 -51E plan-3 C3 0.020 -51E plan-3 C4 0.020 -51E plan-3 C5 0.020 -51E plan-3 F1 0.020 -51E plan-3 H6 0.020 -51E plan-3 H7 0.020 -51E plan-3 H8 0.020 -51E plan-3 N1 0.020 +51E plan-1 C01 0.020 +51E plan-1 C02 0.020 +51E plan-1 C03 0.020 +51E plan-1 C04 0.020 +51E plan-1 C19 0.020 +51E plan-1 C6 0.020 +51E plan-1 C7 0.020 +51E plan-1 C8 0.020 +51E plan-1 CL 0.020 +51E plan-1 H1 0.020 +51E plan-1 H2 0.020 +51E plan-1 H3 0.020 +51E plan-2 C10 0.020 +51E plan-2 C12 0.020 +51E plan-2 C4 0.020 +51E plan-2 C7 0.020 +51E plan-2 C8 0.020 +51E plan-2 C9 0.020 +51E plan-2 H4 0.020 +51E plan-2 H5 0.020 +51E plan-2 N11 0.020 +51E plan-2 N13 0.020 +51E plan-3 C1 0.020 +51E plan-3 C10 0.020 +51E plan-3 C2 0.020 +51E plan-3 C3 0.020 +51E plan-3 C4 0.020 +51E plan-3 C5 0.020 +51E plan-3 F1 0.020 +51E plan-3 H6 0.020 +51E plan-3 H7 0.020 +51E plan-3 H8 0.020 +51E plan-3 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +51E ring-1 C01 YES +51E ring-1 C02 YES +51E ring-1 C03 YES +51E ring-1 C04 YES +51E ring-1 C6 YES +51E ring-1 C7 YES +51E ring-2 C8 YES +51E ring-2 C9 YES +51E ring-2 C10 YES +51E ring-2 N11 YES +51E ring-2 C12 YES +51E ring-2 N13 YES +51E ring-3 C1 YES +51E ring-3 C2 YES +51E ring-3 C3 YES +51E ring-3 C4 YES +51E ring-3 N1 YES +51E ring-3 C5 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -51E SMILES ACDLabs 12.01 c1c(cc(cc1Cl)C#N)c2ncnc(c2)c3ccc(cn3)F -51E InChI InChI 1.03 InChI=1S/C16H8ClFN4/c17-12-4-10(7-19)3-11(5-12)15-6-16(22-9-21-15)14-2-1-13(18)8-20-14/h1-6,8-9H -51E InChIKey InChI 1.03 FQAXDSVNYVVQSE-UHFFFAOYSA-N -51E SMILES_CANONICAL CACTVS 3.385 Fc1ccc(nc1)c2cc(ncn2)c3cc(Cl)cc(c3)C#N -51E SMILES CACTVS 3.385 Fc1ccc(nc1)c2cc(ncn2)c3cc(Cl)cc(c3)C#N -51E SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cc(ncc1F)c2cc(ncn2)c3cc(cc(c3)Cl)C#N -51E SMILES "OpenEye OEToolkits" 1.9.2 c1cc(ncc1F)c2cc(ncn2)c3cc(cc(c3)Cl)C#N +51E SMILES ACDLabs 12.01 "c1c(cc(cc1Cl)C#N)c2ncnc(c2)c3ccc(cn3)F" +51E InChI InChI 1.03 "InChI=1S/C16H8ClFN4/c17-12-4-10(7-19)3-11(5-12)15-6-16(22-9-21-15)14-2-1-13(18)8-20-14/h1-6,8-9H" +51E InChIKey InChI 1.03 FQAXDSVNYVVQSE-UHFFFAOYSA-N +51E SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(nc1)c2cc(ncn2)c3cc(Cl)cc(c3)C#N" +51E SMILES CACTVS 3.385 "Fc1ccc(nc1)c2cc(ncn2)c3cc(Cl)cc(c3)C#N" +51E SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ncc1F)c2cc(ncn2)c3cc(cc(c3)Cl)C#N" +51E SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ncc1F)c2cc(ncn2)c3cc(cc(c3)Cl)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -51E acedrg 243 "dictionary generator" -51E acedrg_database 11 "data source" -51E rdkit 2017.03.2 "Chemoinformatics tool" -51E refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +51E acedrg 326 "dictionary generator" +51E acedrg_database 12 "data source" +51E rdkit 2023.03.3 "Chemoinformatics tool" +51E servalcat 0.4.120 'optimization tool' diff --git a/5/51Y.cif b/5/51Y.cif index e2ab1d440..e83c151a2 100644 --- a/5/51Y.cif +++ b/5/51Y.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,100 +7,142 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -51Y 51Y 2-chloro-4-{[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino}-3-methylbenzonitrile NON-POLYMER 35 18 . -# +51Y 51Y "2-chloro-4-{[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino}-3-methylbenzonitrile" NON-POLYMER 35 18 . + data_comp_51Y -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -51Y C7 C CR16 0 -27.683 3.686 -5.022 -51Y C6 C CR6 0 -26.692 2.693 -5.014 -51Y C1 C CR16 0 -27.339 5.014 -4.883 -51Y C5 C CH3 0 -24.238 1.982 -4.859 -51Y C4 C CR6 0 -25.317 3.032 -4.865 -51Y C3 C CR6 0 -24.998 4.388 -4.729 -51Y C2 C CR6 0 -26.001 5.375 -4.736 -51Y N8 N NH1 0 -27.080 1.364 -5.160 -51Y C9 C CH1 0 -28.126 0.713 -4.333 -51Y C10 C CT 0 -29.470 0.434 -5.101 -51Y O11 O OH1 0 -30.488 1.257 -4.501 -51Y C12 C CH3 0 -29.437 0.746 -6.585 -51Y C13 C CH2 0 -29.809 -1.039 -4.820 -51Y C14 C CH2 0 -28.962 -1.427 -3.627 -51Y C15 C CH2 0 -27.671 -0.641 -3.803 -51Y CL1 CL CL 0 -23.339 4.880 -4.546 -51Y C17 C CSP 0 -25.665 6.775 -4.593 -51Y N18 N NSP 0 -25.390 7.877 -4.418 -51Y H1 H H 0 -28.588 3.442 -5.120 -51Y H2 H H 0 -28.012 5.674 -4.888 -51Y H3 H H 0 -24.624 1.102 -4.734 -51Y H4 H H 0 -23.616 2.156 -4.134 -51Y H5 H H 0 -23.760 2.004 -5.704 -51Y H6 H H 0 -26.694 0.896 -5.787 -51Y H7 H H 0 -28.324 1.299 -3.559 -51Y H8 H H 0 -30.635 1.044 -3.691 -51Y H9 H H 0 -30.286 0.499 -6.986 -51Y H10 H H 0 -28.722 0.241 -7.007 -51Y H11 H H 0 -29.283 1.696 -6.714 -51Y H12 H H 0 -29.592 -1.594 -5.591 -51Y H13 H H 0 -30.758 -1.142 -4.619 -51Y H14 H H 0 -28.786 -2.394 -3.625 -51Y H15 H H 0 -29.411 -1.182 -2.787 -51Y H16 H H 0 -27.202 -0.541 -2.946 -51Y H17 H H 0 -27.074 -1.085 -4.444 +51Y C7 C1 C CR16 0 -27.593 3.660 -4.367 +51Y C6 C2 C CR6 0 -26.638 2.688 -4.671 +51Y C1 C3 C CR16 0 -27.298 5.002 -4.442 +51Y C5 C4 C CH3 0 -24.250 2.116 -5.452 +51Y C4 C5 C CR6 0 -25.324 3.113 -5.100 +51Y C3 C6 C CR6 0 -25.064 4.486 -5.165 +51Y C2 C7 C CR6 0 -26.040 5.426 -4.840 +51Y N8 N1 N NH1 0 -26.952 1.279 -4.607 +51Y C9 C8 C CH1 0 -28.119 0.594 -4.064 +51Y C10 C9 C CT 0 -29.331 0.448 -5.042 +51Y O11 O1 O OH1 0 -30.265 1.519 -4.779 +51Y C12 C10 C CH3 0 -29.048 0.591 -6.533 +51Y C13 C11 C CH2 0 -29.991 -0.910 -4.665 +51Y C14 C12 C CH2 0 -29.196 -1.508 -3.510 +51Y C15 C13 C CH2 0 -27.834 -0.855 -3.600 +51Y CL1 CL1 CL CL 0 -23.504 5.077 -5.657 +51Y C17 C14 C CSP 0 -25.746 6.839 -4.916 +51Y N18 N2 N NSP 0 -25.514 7.956 -4.976 +51Y H1 H1 H H 0 -28.462 3.396 -4.091 +51Y H2 H2 H H 0 -27.961 5.635 -4.223 +51Y H3 H3 H H 0 -24.214 1.423 -4.771 +51Y H4 H4 H H 0 -23.372 2.524 -5.513 +51Y H5 H5 H H 0 -24.464 1.706 -6.307 +51Y H6 H6 H H 0 -26.391 0.743 -4.988 +51Y H7 H7 H H 0 -28.422 1.105 -3.274 +51Y H8 H8 H H 0 -30.579 1.535 -3.995 +51Y H9 H9 H H 0 -28.699 1.482 -6.714 +51Y H10 H10 H H 0 -29.872 0.460 -7.037 +51Y H11 H11 H H 0 -28.392 -0.075 -6.806 +51Y H12 H12 H H 0 -29.984 -1.523 -5.427 +51Y H13 H13 H H 0 -30.920 -0.770 -4.397 +51Y H14 H14 H H 0 -29.122 -2.484 -3.608 +51Y H15 H15 H H 0 -29.627 -1.305 -2.648 +51Y H16 H16 H H 0 -27.388 -0.858 -2.726 +51Y H17 H17 H H 0 -27.264 -1.324 -4.248 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +51Y C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|C<4>} +51Y C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[5]H){1|Cl<1>,1|C<3>,1|H<1>} +51Y C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|N<3>} +51Y C5 C(C[6a]C[6a]2)(H)3 +51Y C4 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]N)(CH3){1|C<2>,1|C<3>,1|H<1>} +51Y C3 C[6a](C[6a]C[6a]C)2(Cl){1|C<3>,1|H<1>,1|N<3>} +51Y C2 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CN){1|C<3>,1|C<4>,1|H<1>} +51Y N8 N(C[6a]C[6a]2)(C[5]C[5]2H)(H) +51Y C9 C[5](C[5]C[5]CO)(C[5]C[5]HH)(NC[6a]H)(H){4|H<1>} +51Y C10 C[5](C[5]C[5]HH)(C[5]C[5]HN)(CH3)(OH){4|H<1>} +51Y O11 O(C[5]C[5]2C)(H) +51Y C12 C(C[5]C[5]2O)(H)3 +51Y C13 C[5](C[5]C[5]CO)(C[5]C[5]HH)(H)2{1|N<3>,3|H<1>} +51Y C14 C[5](C[5]C[5]HH)2(H)2{1|C<4>,1|H<1>,1|N<3>,1|O<2>} +51Y C15 C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{1|C<4>,1|O<2>,2|H<1>} +51Y CL1 Cl(C[6a]C[6a]2) +51Y C17 C(C[6a]C[6a]2)(N) +51Y N18 N(CC[6a]) +51Y H1 H(C[6a]C[6a]2) +51Y H2 H(C[6a]C[6a]2) +51Y H3 H(CC[6a]HH) +51Y H4 H(CC[6a]HH) +51Y H5 H(CC[6a]HH) +51Y H6 H(NC[6a]C[5]) +51Y H7 H(C[5]C[5]2N) +51Y H8 H(OC[5]) +51Y H9 H(CC[5]HH) +51Y H10 H(CC[5]HH) +51Y H11 H(CC[5]HH) +51Y H12 H(C[5]C[5]2H) +51Y H13 H(C[5]C[5]2H) +51Y H14 H(C[5]C[5]2H) +51Y H15 H(C[5]C[5]2H) +51Y H16 H(C[5]C[5]2H) +51Y H17 H(C[5]C[5]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -51Y C10 C12 SINGLE n 1.515 0.0100 1.515 0.0100 -51Y C3 CL1 SINGLE n 1.738 0.0100 1.738 0.0100 -51Y C5 C4 SINGLE n 1.501 0.0100 1.501 0.0100 -51Y C10 C13 SINGLE n 1.534 0.0100 1.534 0.0100 -51Y C10 O11 SINGLE n 1.437 0.0121 1.437 0.0121 -51Y C9 C10 SINGLE n 1.553 0.0176 1.553 0.0176 -51Y C13 C14 SINGLE n 1.519 0.0200 1.519 0.0200 -51Y C4 C3 DOUBLE y 1.391 0.0101 1.391 0.0101 -51Y C6 C4 SINGLE y 1.406 0.0135 1.406 0.0135 -51Y C3 C2 SINGLE y 1.397 0.0142 1.397 0.0142 -51Y C17 N18 TRIPLE n 1.149 0.0200 1.149 0.0200 -51Y C6 N8 SINGLE n 1.382 0.0200 1.382 0.0200 -51Y N8 C9 SINGLE n 1.475 0.0200 1.475 0.0200 -51Y C2 C17 SINGLE n 1.446 0.0100 1.446 0.0100 -51Y C1 C2 DOUBLE y 1.392 0.0100 1.392 0.0100 -51Y C7 C6 DOUBLE y 1.396 0.0146 1.396 0.0146 -51Y C7 C1 SINGLE y 1.377 0.0100 1.377 0.0100 -51Y C9 C15 SINGLE n 1.524 0.0200 1.524 0.0200 -51Y C14 C15 SINGLE n 1.525 0.0140 1.525 0.0140 -51Y C7 H1 SINGLE n 1.082 0.0130 0.942 0.0186 -51Y C1 H2 SINGLE n 1.082 0.0130 0.943 0.0118 -51Y C5 H3 SINGLE n 1.089 0.0100 0.971 0.0135 -51Y C5 H4 SINGLE n 1.089 0.0100 0.971 0.0135 -51Y C5 H5 SINGLE n 1.089 0.0100 0.971 0.0135 -51Y N8 H6 SINGLE n 1.016 0.0100 0.873 0.0200 -51Y C9 H7 SINGLE n 1.089 0.0100 0.990 0.0173 -51Y O11 H8 SINGLE n 0.970 0.0120 0.849 0.0200 -51Y C12 H9 SINGLE n 1.089 0.0100 0.971 0.0169 -51Y C12 H10 SINGLE n 1.089 0.0100 0.971 0.0169 -51Y C12 H11 SINGLE n 1.089 0.0100 0.971 0.0169 -51Y C13 H12 SINGLE n 1.089 0.0100 0.975 0.0100 -51Y C13 H13 SINGLE n 1.089 0.0100 0.975 0.0100 -51Y C14 H14 SINGLE n 1.089 0.0100 0.983 0.0200 -51Y C14 H15 SINGLE n 1.089 0.0100 0.983 0.0200 -51Y C15 H16 SINGLE n 1.089 0.0100 0.982 0.0123 -51Y C15 H17 SINGLE n 1.089 0.0100 0.982 0.0123 +51Y C10 C12 SINGLE n 1.518 0.0100 1.518 0.0100 +51Y C3 CL1 SINGLE n 1.737 0.0131 1.737 0.0131 +51Y C5 C4 SINGLE n 1.502 0.0100 1.502 0.0100 +51Y C10 C13 SINGLE n 1.542 0.0132 1.542 0.0132 +51Y C10 O11 SINGLE n 1.438 0.0116 1.438 0.0116 +51Y C9 C10 SINGLE n 1.552 0.0100 1.552 0.0100 +51Y C13 C14 SINGLE n 1.527 0.0141 1.527 0.0141 +51Y C4 C3 DOUBLE y 1.392 0.0109 1.392 0.0109 +51Y C6 C4 SINGLE y 1.403 0.0199 1.403 0.0199 +51Y C3 C2 SINGLE y 1.395 0.0111 1.395 0.0111 +51Y C17 N18 TRIPLE n 1.143 0.0104 1.143 0.0104 +51Y C6 N8 SINGLE n 1.395 0.0200 1.395 0.0200 +51Y N8 C9 SINGLE n 1.448 0.0100 1.448 0.0100 +51Y C2 C17 SINGLE n 1.445 0.0100 1.445 0.0100 +51Y C1 C2 DOUBLE y 1.391 0.0111 1.391 0.0111 +51Y C7 C6 DOUBLE y 1.390 0.0100 1.390 0.0100 +51Y C7 C1 SINGLE y 1.378 0.0104 1.378 0.0104 +51Y C9 C15 SINGLE n 1.539 0.0159 1.539 0.0159 +51Y C14 C15 SINGLE n 1.520 0.0200 1.520 0.0200 +51Y C7 H1 SINGLE n 1.085 0.0150 0.951 0.0161 +51Y C1 H2 SINGLE n 1.085 0.0150 0.942 0.0168 +51Y C5 H3 SINGLE n 1.092 0.0100 0.972 0.0144 +51Y C5 H4 SINGLE n 1.092 0.0100 0.972 0.0144 +51Y C5 H5 SINGLE n 1.092 0.0100 0.972 0.0144 +51Y N8 H6 SINGLE n 1.013 0.0120 0.870 0.0200 +51Y C9 H7 SINGLE n 1.092 0.0100 0.987 0.0188 +51Y O11 H8 SINGLE n 0.972 0.0180 0.838 0.0200 +51Y C12 H9 SINGLE n 1.092 0.0100 0.974 0.0132 +51Y C12 H10 SINGLE n 1.092 0.0100 0.974 0.0132 +51Y C12 H11 SINGLE n 1.092 0.0100 0.974 0.0132 +51Y C13 H12 SINGLE n 1.092 0.0100 0.977 0.0100 +51Y C13 H13 SINGLE n 1.092 0.0100 0.977 0.0100 +51Y C14 H14 SINGLE n 1.092 0.0100 0.984 0.0181 +51Y C14 H15 SINGLE n 1.092 0.0100 0.984 0.0181 +51Y C15 H16 SINGLE n 1.092 0.0100 0.982 0.0111 +51Y C15 H17 SINGLE n 1.092 0.0100 0.982 0.0111 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -109,71 +150,72 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -51Y C6 C7 C1 120.311 1.50 -51Y C6 C7 H1 119.669 1.50 -51Y C1 C7 H1 120.019 1.50 -51Y C4 C6 N8 118.959 1.50 -51Y C4 C6 C7 120.899 1.78 -51Y N8 C6 C7 120.142 2.08 -51Y C2 C1 C7 120.199 1.50 -51Y C2 C1 H2 120.151 1.50 -51Y C7 C1 H2 119.650 1.50 -51Y C4 C5 H3 109.594 1.50 -51Y C4 C5 H4 109.594 1.50 -51Y C4 C5 H5 109.594 1.50 -51Y H3 C5 H4 109.348 1.50 -51Y H3 C5 H5 109.348 1.50 -51Y H4 C5 H5 109.348 1.50 -51Y C5 C4 C3 121.405 1.70 -51Y C5 C4 C6 121.065 1.50 -51Y C3 C4 C6 117.530 1.50 -51Y CL1 C3 C4 119.834 1.50 -51Y CL1 C3 C2 119.350 1.50 -51Y C4 C3 C2 120.816 1.50 -51Y C3 C2 C17 120.433 1.50 -51Y C3 C2 C1 120.245 1.50 -51Y C17 C2 C1 119.322 1.50 -51Y C6 N8 C9 123.428 2.76 -51Y C6 N8 H6 117.815 2.27 -51Y C9 N8 H6 118.759 1.72 -51Y C10 C9 N8 112.360 2.19 -51Y C10 C9 C15 104.443 2.26 -51Y C10 C9 H7 108.154 1.50 -51Y N8 C9 C15 112.360 2.19 -51Y N8 C9 H7 108.828 1.83 -51Y C15 C9 H7 108.708 1.50 -51Y C12 C10 C13 113.396 1.61 -51Y C12 C10 O11 109.843 2.13 -51Y C12 C10 C9 113.745 2.48 -51Y C13 C10 O11 108.470 2.08 -51Y C13 C10 C9 104.443 2.26 -51Y O11 C10 C9 107.148 2.57 -51Y C10 O11 H8 110.317 3.00 -51Y C10 C12 H9 109.501 1.50 -51Y C10 C12 H10 109.501 1.50 -51Y C10 C12 H11 109.501 1.50 -51Y H9 C12 H10 109.473 1.50 -51Y H9 C12 H11 109.473 1.50 -51Y H10 C12 H11 109.473 1.50 -51Y C10 C13 C14 105.221 1.50 -51Y C10 C13 H12 110.448 1.50 -51Y C10 C13 H13 110.448 1.50 -51Y C14 C13 H12 110.758 1.50 -51Y C14 C13 H13 110.758 1.50 -51Y H12 C13 H13 108.636 1.50 -51Y C13 C14 C15 105.475 1.91 -51Y C13 C14 H14 110.455 1.50 -51Y C13 C14 H15 110.455 1.50 -51Y C15 C14 H14 110.660 1.50 -51Y C15 C14 H15 110.660 1.50 -51Y H14 C14 H15 108.634 1.62 -51Y C9 C15 C14 104.866 1.82 -51Y C9 C15 H16 110.783 1.50 -51Y C9 C15 H17 110.783 1.50 -51Y C14 C15 H16 110.871 1.50 -51Y C14 C15 H17 110.871 1.50 -51Y H16 C15 H17 108.887 1.50 -51Y N18 C17 C2 177.968 1.50 +51Y C6 C7 C1 120.389 1.50 +51Y C6 C7 H1 119.566 1.50 +51Y C1 C7 H1 120.045 1.50 +51Y C4 C6 N8 118.765 1.72 +51Y C4 C6 C7 120.813 2.96 +51Y N8 C6 C7 120.421 3.00 +51Y C2 C1 C7 120.421 1.50 +51Y C2 C1 H2 120.072 1.50 +51Y C7 C1 H2 119.507 1.50 +51Y C4 C5 H3 109.985 2.51 +51Y C4 C5 H4 109.985 2.51 +51Y C4 C5 H5 109.985 2.51 +51Y H3 C5 H4 109.334 1.91 +51Y H3 C5 H5 109.334 1.91 +51Y H4 C5 H5 109.334 1.91 +51Y C5 C4 C3 121.338 1.94 +51Y C5 C4 C6 120.859 1.50 +51Y C3 C4 C6 117.804 1.50 +51Y CL1 C3 C4 119.828 1.50 +51Y CL1 C3 C2 119.237 1.50 +51Y C4 C3 C2 120.934 1.50 +51Y C3 C2 C17 120.414 1.50 +51Y C3 C2 C1 119.638 1.50 +51Y C17 C2 C1 119.948 1.50 +51Y C6 N8 C9 123.464 3.00 +51Y C6 N8 H6 117.603 3.00 +51Y C9 N8 H6 118.933 3.00 +51Y C10 C9 N8 112.163 3.00 +51Y C10 C9 C15 103.691 1.50 +51Y C10 C9 H7 108.527 1.50 +51Y N8 C9 C15 113.970 1.50 +51Y N8 C9 H7 109.007 1.89 +51Y C15 C9 H7 108.761 1.57 +51Y C12 C10 C13 113.085 2.46 +51Y C12 C10 O11 109.574 3.00 +51Y C12 C10 C9 113.264 3.00 +51Y C13 C10 O11 108.855 3.00 +51Y C13 C10 C9 103.109 1.97 +51Y O11 C10 C9 106.980 3.00 +51Y C10 O11 H8 109.350 3.00 +51Y C10 C12 H9 109.543 1.50 +51Y C10 C12 H10 109.543 1.50 +51Y C10 C12 H11 109.543 1.50 +51Y H9 C12 H10 109.433 1.50 +51Y H9 C12 H11 109.433 1.50 +51Y H10 C12 H11 109.433 1.50 +51Y C10 C13 C14 105.752 3.00 +51Y C10 C13 H12 110.514 1.50 +51Y C10 C13 H13 110.514 1.50 +51Y C14 C13 H12 110.767 1.50 +51Y C14 C13 H13 110.767 1.50 +51Y H12 C13 H13 108.804 1.50 +51Y C13 C14 C15 105.779 3.00 +51Y C13 C14 H14 110.424 1.50 +51Y C13 C14 H15 110.424 1.50 +51Y C15 C14 H14 110.628 1.50 +51Y C15 C14 H15 110.628 1.50 +51Y H14 C14 H15 108.604 1.88 +51Y C9 C15 C14 105.112 3.00 +51Y C9 C15 H16 110.749 1.50 +51Y C9 C15 H17 110.749 1.50 +51Y C14 C15 H16 110.837 1.50 +51Y C14 C15 H17 110.837 1.50 +51Y H16 C15 H17 108.844 1.50 +51Y N18 C17 C2 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -184,23 +226,23 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -51Y const_sp2_sp2_3 N8 C6 C7 C1 180.000 5.0 2 -51Y const_21 C2 C1 C7 C6 0.000 10.0 2 -51Y sp3_sp3_19 C10 C13 C14 C15 60.000 10.0 3 -51Y sp3_sp3_28 C13 C14 C15 C9 -60.000 10.0 3 -51Y const_sp2_sp2_8 C5 C4 C6 N8 0.000 5.0 2 -51Y sp2_sp2_1 C4 C6 N8 C9 180.000 5.0 2 -51Y const_18 C7 C1 C2 C17 180.000 10.0 2 -51Y sp2_sp3_1 C3 C4 C5 H3 150.000 10.0 6 -51Y const_12 CL1 C3 C4 C5 0.000 10.0 2 -51Y const_16 C17 C2 C3 CL1 0.000 10.0 2 -51Y other_tor_1 N18 C17 C2 C3 90.000 10.0 1 -51Y sp2_sp3_7 C6 N8 C9 C10 0.000 10.0 6 -51Y sp3_sp3_50 C14 C15 C9 N8 -60.000 10.0 3 -51Y sp3_sp3_5 C12 C10 C9 N8 60.000 10.0 3 -51Y sp3_sp3_46 C12 C10 O11 H8 180.000 10.0 3 -51Y sp3_sp3_40 O11 C10 C12 H9 60.000 10.0 3 -51Y sp3_sp3_13 C12 C10 C13 C14 180.000 10.0 3 +51Y const_0 N8 C6 C7 C1 180.000 0.0 1 +51Y const_1 C2 C1 C7 C6 0.000 0.0 1 +51Y sp3_sp3_1 C10 C13 C14 C15 60.000 10.0 3 +51Y sp3_sp3_2 C13 C14 C15 C9 -60.000 10.0 3 +51Y const_2 C5 C4 C6 N8 0.000 0.0 1 +51Y sp2_sp2_1 C4 C6 N8 C9 180.000 5.0 2 +51Y const_3 C7 C1 C2 C17 180.000 0.0 1 +51Y sp2_sp3_1 C3 C4 C5 H3 150.000 20.0 6 +51Y const_4 CL1 C3 C4 C5 0.000 0.0 1 +51Y const_5 C17 C2 C3 CL1 0.000 0.0 1 +51Y sp2_sp3_2 C6 N8 C9 C10 0.000 20.0 6 +51Y sp3_sp3_3 C14 C15 C9 N8 -60.000 10.0 3 +51Y sp3_sp3_4 C12 C10 C9 N8 60.000 10.0 3 +51Y sp3_sp3_5 C12 C10 O11 H8 180.000 10.0 3 +51Y sp3_sp3_6 O11 C10 C12 H9 60.000 10.0 3 +51Y sp3_sp3_7 C12 C10 C13 C14 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -209,48 +251,68 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -51Y chir_1 C9 N8 C10 C15 negative -51Y chir_2 C10 O11 C9 C13 negative +51Y chir_1 C9 N8 C10 C15 negative +51Y chir_2 C10 O11 C9 C13 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -51Y plan-1 C1 0.020 -51Y plan-1 C17 0.020 -51Y plan-1 C2 0.020 -51Y plan-1 C3 0.020 -51Y plan-1 C4 0.020 -51Y plan-1 C5 0.020 -51Y plan-1 C6 0.020 -51Y plan-1 C7 0.020 -51Y plan-1 CL1 0.020 -51Y plan-1 H1 0.020 -51Y plan-1 H2 0.020 -51Y plan-1 N8 0.020 -51Y plan-2 C6 0.020 -51Y plan-2 C9 0.020 -51Y plan-2 H6 0.020 -51Y plan-2 N8 0.020 +51Y plan-1 C1 0.020 +51Y plan-1 C17 0.020 +51Y plan-1 C2 0.020 +51Y plan-1 C3 0.020 +51Y plan-1 C4 0.020 +51Y plan-1 C5 0.020 +51Y plan-1 C6 0.020 +51Y plan-1 C7 0.020 +51Y plan-1 CL1 0.020 +51Y plan-1 H1 0.020 +51Y plan-1 H2 0.020 +51Y plan-1 N8 0.020 +51Y plan-2 C6 0.020 +51Y plan-2 C9 0.020 +51Y plan-2 H6 0.020 +51Y plan-2 N8 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +51Y ring-1 C7 YES +51Y ring-1 C6 YES +51Y ring-1 C1 YES +51Y ring-1 C4 YES +51Y ring-1 C3 YES +51Y ring-1 C2 YES +51Y ring-2 C9 NO +51Y ring-2 C10 NO +51Y ring-2 C13 NO +51Y ring-2 C14 NO +51Y ring-2 C15 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -51Y SMILES ACDLabs 12.01 c1c(c(C)c(c(c1)C#N)Cl)NC2CCCC2(O)C -51Y InChI InChI 1.03 InChI=1S/C14H17ClN2O/c1-9-11(6-5-10(8-16)13(9)15)17-12-4-3-7-14(12,2)18/h5-6,12,17-18H,3-4,7H2,1-2H3/t12-,14-/m1/s1 -51Y InChIKey InChI 1.03 CXFSVKGROITHRY-TZMCWYRMSA-N -51Y SMILES_CANONICAL CACTVS 3.385 Cc1c(Cl)c(ccc1N[C@@H]2CCC[C@@]2(C)O)C#N -51Y SMILES CACTVS 3.385 Cc1c(Cl)c(ccc1N[CH]2CCC[C]2(C)O)C#N -51Y SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 Cc1c(ccc(c1Cl)C#N)N[C@@H]2CCC[C@@]2(C)O -51Y SMILES "OpenEye OEToolkits" 1.9.2 Cc1c(ccc(c1Cl)C#N)NC2CCCC2(C)O +51Y SMILES ACDLabs 12.01 "c1c(c(C)c(c(c1)C#N)Cl)NC2CCCC2(O)C" +51Y InChI InChI 1.03 "InChI=1S/C14H17ClN2O/c1-9-11(6-5-10(8-16)13(9)15)17-12-4-3-7-14(12,2)18/h5-6,12,17-18H,3-4,7H2,1-2H3/t12-,14-/m1/s1" +51Y InChIKey InChI 1.03 CXFSVKGROITHRY-TZMCWYRMSA-N +51Y SMILES_CANONICAL CACTVS 3.385 "Cc1c(Cl)c(ccc1N[C@@H]2CCC[C@@]2(C)O)C#N" +51Y SMILES CACTVS 3.385 "Cc1c(Cl)c(ccc1N[CH]2CCC[C]2(C)O)C#N" +51Y SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(ccc(c1Cl)C#N)N[C@@H]2CCC[C@@]2(C)O" +51Y SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(ccc(c1Cl)C#N)NC2CCCC2(C)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -51Y acedrg 243 "dictionary generator" -51Y acedrg_database 11 "data source" -51Y rdkit 2017.03.2 "Chemoinformatics tool" -51Y refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +51Y acedrg 326 "dictionary generator" +51Y acedrg_database 12 "data source" +51Y rdkit 2023.03.3 "Chemoinformatics tool" +51Y servalcat 0.4.120 'optimization tool' diff --git a/5/52V.cif b/5/52V.cif index febae0a04..f06e19a01 100644 --- a/5/52V.cif +++ b/5/52V.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,141 +7,203 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -52V 52V "5-[(3S)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine" NON-POLYMER 55 29 . -# +52V 52V "5-[(3S)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine" NON-POLYMER 55 29 . + data_comp_52V -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -52V C1 C CR6 0 -26.960 -10.340 40.310 -52V C2 C CH3 0 -33.366 -16.352 38.267 -52V C3 C CR6 0 -26.986 -8.066 40.672 -52V C6 C CR6 0 -28.061 -10.471 41.221 -52V C12 C CH1 0 -29.811 -14.026 42.292 -52V C13 C CH3 0 -29.833 -14.092 43.804 -52V C14 C CR6 0 -31.204 -14.141 41.684 -52V C15 C CR16 0 -31.573 -15.266 40.948 -52V C16 C CR6 0 -32.844 -15.374 40.395 -52V C17 C CR16 0 -33.771 -14.353 40.577 -52V C18 C CR6 0 -33.427 -13.211 41.315 -52V C26 C CH3 0 -35.610 -13.486 43.293 -52V C20 C CR6 0 -35.462 -12.236 42.460 -52V C21 C CR16 0 -36.375 -11.191 42.629 -52V C22 C CR16 0 -36.275 -10.030 41.887 -52V C23 C CR16 0 -35.260 -9.893 40.962 -52V C24 C CR6 0 -34.325 -10.913 40.760 -52V C27 C CH3 0 -33.232 -10.719 39.737 -52V C25 C CR6 0 -34.428 -12.094 41.517 -52V C19 C CR16 0 -32.143 -13.126 41.861 -52V O17 O O2 0 -33.179 -16.496 39.672 -52V C11 C CSP 0 -29.107 -12.802 41.873 -52V C10 C CSP 0 -28.632 -11.764 41.507 -52V C5 C CR6 0 -28.567 -9.323 41.820 -52V C8 C CH3 0 -29.713 -9.344 42.786 -52V N4 N NRD6 0 -28.025 -8.124 41.541 -52V N7 N NH2 0 -26.463 -6.866 40.410 -52V N2 N NRD6 0 -26.439 -9.130 40.051 -52V N9 N NH2 0 -26.411 -11.398 39.689 -52V H2 H H 0 -32.569 -15.961 37.872 -52V H2A H H 0 -34.128 -15.775 38.099 -52V H2B H H 0 -33.527 -17.225 37.872 -52V H12 H H 0 -29.269 -14.788 41.954 -52V H13 H H 0 -30.375 -13.363 44.153 -52V H13A H H 0 -28.926 -14.013 44.147 -52V H13B H H 0 -30.214 -14.942 44.087 -52V H15 H H 0 -30.949 -15.964 40.821 -52V H17 H H 0 -34.635 -14.429 40.200 -52V H26 H H 0 -36.375 -13.401 43.883 -52V H26A H H 0 -34.809 -13.619 43.825 -52V H26B H H 0 -35.739 -14.252 42.710 -52V H21 H H 0 -37.070 -11.279 43.260 -52V H22 H H 0 -36.900 -9.332 42.013 -52V H23 H H 0 -35.196 -9.099 40.458 -52V H27 H H 0 -33.297 -11.408 39.056 -52V H27A H H 0 -32.365 -10.777 40.172 -52V H27B H H 0 -33.321 -9.847 39.319 -52V H19 H H 0 -31.906 -12.359 42.359 -52V H8 H H 0 -29.918 -8.440 43.075 -52V H8A H H 0 -29.476 -9.883 43.558 -52V H8B H H 0 -30.494 -9.728 42.354 -52V HN7 H H 0 -26.273 -6.320 41.068 -52V HN7A H H 0 -26.312 -6.628 39.579 -52V HN9 H H 0 -26.908 -11.911 39.180 -52V HN9A H H 0 -25.558 -11.572 39.795 +52V C1 C1 C CR6 0 -26.959 -10.227 40.509 +52V C2 C2 C CH3 0 -34.189 -17.009 39.078 +52V C3 C3 C CR6 0 -27.077 -7.965 40.874 +52V C6 C6 C CR6 0 -28.064 -10.391 41.399 +52V C12 C12 C CH1 0 -29.738 -14.053 42.189 +52V C13 C13 C CH3 0 -29.697 -14.347 43.692 +52V C14 C14 C CR6 0 -31.139 -14.158 41.591 +52V C15 C15 C CR16 0 -31.519 -15.308 40.904 +52V C16 C16 C CR6 0 -32.786 -15.420 40.355 +52V C17 C17 C CR16 0 -33.702 -14.379 40.510 +52V C18 C18 C CR6 0 -33.331 -13.181 41.133 +52V C26 C26 C CH3 0 -35.925 -13.569 42.690 +52V C20 C20 C CR6 0 -35.562 -12.262 42.018 +52V C21 C21 C CR16 0 -36.433 -11.183 42.174 +52V C22 C22 C CR16 0 -36.162 -9.950 41.628 +52V C23 C23 C CR16 0 -34.992 -9.744 40.932 +52V C24 C24 C CR6 0 -34.057 -10.765 40.756 +52V C27 C27 C CH3 0 -32.800 -10.457 39.971 +52V C25 C25 C CR6 0 -34.299 -12.044 41.365 +52V C19 C19 C CR16 0 -32.068 -13.129 41.728 +52V O17 O17 O O 0 -32.955 -16.654 39.710 +52V C11 C11 C CSP 0 -29.093 -12.756 41.915 +52V C10 C10 C CSP 0 -28.611 -11.689 41.684 +52V C5 C5 C CR6 0 -28.625 -9.255 41.987 +52V C8 C8 C CH3 0 -29.791 -9.307 42.935 +52V N4 N4 N N20 0 -28.126 -8.038 41.723 +52V N7 N7 N NH2 0 -26.580 -6.735 40.614 +52V N2 N2 N N20 0 -26.478 -9.001 40.261 +52V N9 N9 N NH2 0 -26.350 -11.253 39.890 +52V H2 H2 H H 0 -34.902 -17.009 39.737 +52V H2A H2A H H 0 -34.109 -17.894 38.688 +52V H2B H2B H H 0 -34.393 -16.365 38.380 +52V H12 H12 H H 0 -29.164 -14.723 41.737 +52V H13 H13 H H 0 -30.172 -13.648 44.174 +52V H13A H13A H H 0 -28.772 -14.376 43.993 +52V H13B H13B H H 0 -30.120 -15.206 43.867 +52V H15 H15 H H 0 -30.905 -16.021 40.810 +52V H17 H17 H H 0 -34.560 -14.443 40.116 +52V H26 H26 H H 0 -36.612 -13.422 43.363 +52V H26A H26A H H 0 -35.140 -13.946 43.123 +52V H26B H26B H H 0 -36.258 -14.195 42.026 +52V H21 H21 H H 0 -37.239 -11.307 42.650 +52V H22 H22 H H 0 -36.780 -9.242 41.730 +52V H23 H23 H H 0 -34.822 -8.893 40.561 +52V H27 H27 H H 0 -32.046 -10.382 40.581 +52V H27A H27A H H 0 -32.902 -9.619 39.489 +52V H27B H27B H H 0 -32.629 -11.168 39.331 +52V H19 H19 H H 0 -31.815 -12.343 42.184 +52V H8 H8 H H 0 -29.962 -8.423 43.295 +52V H8A H8A H H 0 -29.586 -9.908 43.668 +52V H8B H8B H H 0 -30.577 -9.624 42.466 +52V HN7 HN7 H H 0 -26.936 -6.025 40.989 +52V HN7A HN7A H H 0 -25.899 -6.637 40.068 +52V HN9 HN9 H H 0 -25.674 -11.098 39.354 +52V HN9A HN9A H H 0 -26.610 -12.079 40.005 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +52V C1 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<4>,1|N<2>,1|N<3>} +52V C2 C(OC[6a])(H)3 +52V C3 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|C<4>,1|N<3>} +52V C6 C[6a](C[6a]N[6a]C)(C[6a]N[6a]N)(CC){1|C<3>} +52V C12 C(C[6a]C[6a]2)(CH3)(CC)(H) +52V C13 C(CC[6a]CH)(H)3 +52V C14 C[6a](C[6a]C[6a]H)2(CCCH){1|O<2>,2|C<3>} +52V C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +52V C16 C[6a](C[6a]C[6a]H)2(OC){1|C<4>,2|C<3>} +52V C17 C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(H){2|H<1>,3|C<3>} +52V C18 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|O<2>,3|C<3>,3|C<4>} +52V C26 C(C[6a]C[6a]2)(H)3 +52V C20 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CH3){1|C<4>,1|H<1>,3|C<3>} +52V C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +52V C22 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|C<4>} +52V C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +52V C24 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CH3){1|C<4>,1|H<1>,3|C<3>} +52V C27 C(C[6a]C[6a]2)(H)3 +52V C25 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)2{3|C<3>,4|H<1>} +52V C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +52V O17 O(C[6a]C[6a]2)(CH3) +52V C11 C(CC[6a]CH)(CC[6a]) +52V C10 C(C[6a]C[6a]2)(CC) +52V C5 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CH3){1|N<2>,2|N<3>} +52V C8 C(C[6a]C[6a]N[6a])(H)3 +52V N4 N[6a](C[6a]C[6a]C)(C[6a]N[6a]N){1|C<2>,1|C<3>} +52V N7 N(C[6a]N[6a]2)(H)2 +52V N2 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +52V N9 N(C[6a]C[6a]N[6a])(H)2 +52V H2 H(CHHO) +52V H2A H(CHHO) +52V H2B H(CHHO) +52V H12 H(CC[6a]CC) +52V H13 H(CCHH) +52V H13A H(CCHH) +52V H13B H(CCHH) +52V H15 H(C[6a]C[6a]2) +52V H17 H(C[6a]C[6a]2) +52V H26 H(CC[6a]HH) +52V H26A H(CC[6a]HH) +52V H26B H(CC[6a]HH) +52V H21 H(C[6a]C[6a]2) +52V H22 H(C[6a]C[6a]2) +52V H23 H(C[6a]C[6a]2) +52V H27 H(CC[6a]HH) +52V H27A H(CC[6a]HH) +52V H27B H(CC[6a]HH) +52V H19 H(C[6a]C[6a]2) +52V H8 H(CC[6a]HH) +52V H8A H(CC[6a]HH) +52V H8B H(CC[6a]HH) +52V HN7 H(NC[6a]H) +52V HN7A H(NC[6a]H) +52V HN9 H(NC[6a]H) +52V HN9A H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -52V C1 N9 SINGLE n 1.343 0.0100 1.343 0.0100 -52V C1 N2 DOUBLE y 1.339 0.0100 1.339 0.0100 -52V C1 C6 SINGLE y 1.433 0.0100 1.433 0.0100 -52V C2 O17 SINGLE n 1.424 0.0117 1.424 0.0117 -52V C3 N2 SINGLE y 1.342 0.0100 1.342 0.0100 -52V C3 N7 SINGLE n 1.334 0.0100 1.334 0.0100 -52V C3 N4 DOUBLE y 1.350 0.0100 1.350 0.0100 -52V C6 C10 SINGLE n 1.439 0.0120 1.439 0.0120 -52V C6 C5 DOUBLE y 1.376 0.0200 1.376 0.0200 -52V C12 C14 SINGLE n 1.523 0.0100 1.523 0.0100 -52V C12 C11 SINGLE n 1.472 0.0100 1.472 0.0100 -52V C12 C13 SINGLE n 1.514 0.0110 1.514 0.0110 -52V C14 C15 DOUBLE y 1.390 0.0100 1.390 0.0100 -52V C14 C19 SINGLE y 1.390 0.0100 1.390 0.0100 -52V C15 C16 SINGLE y 1.386 0.0100 1.386 0.0100 -52V C16 O17 SINGLE n 1.375 0.0133 1.375 0.0133 -52V C16 C17 DOUBLE y 1.387 0.0100 1.387 0.0100 -52V C17 C18 SINGLE y 1.398 0.0100 1.398 0.0100 -52V C18 C25 SINGLE n 1.508 0.0151 1.508 0.0151 -52V C18 C19 DOUBLE y 1.395 0.0100 1.395 0.0100 -52V C26 C20 SINGLE n 1.506 0.0108 1.506 0.0108 -52V C20 C25 DOUBLE y 1.398 0.0100 1.398 0.0100 -52V C20 C21 SINGLE y 1.394 0.0100 1.394 0.0100 -52V C21 C22 DOUBLE y 1.379 0.0100 1.379 0.0100 -52V C22 C23 SINGLE y 1.379 0.0100 1.379 0.0100 -52V C23 C24 DOUBLE y 1.394 0.0100 1.394 0.0100 -52V C24 C27 SINGLE n 1.506 0.0108 1.506 0.0108 -52V C24 C25 SINGLE y 1.398 0.0100 1.398 0.0100 -52V C11 C10 TRIPLE n 1.195 0.0100 1.195 0.0100 -52V C5 N4 SINGLE y 1.339 0.0100 1.339 0.0100 -52V C5 C8 SINGLE n 1.497 0.0100 1.497 0.0100 -52V C2 H2 SINGLE n 1.089 0.0100 0.971 0.0157 -52V C2 H2A SINGLE n 1.089 0.0100 0.971 0.0157 -52V C2 H2B SINGLE n 1.089 0.0100 0.971 0.0157 -52V C12 H12 SINGLE n 1.089 0.0100 0.994 0.0200 -52V C13 H13 SINGLE n 1.089 0.0100 0.973 0.0148 -52V C13 H13A SINGLE n 1.089 0.0100 0.973 0.0148 -52V C13 H13B SINGLE n 1.089 0.0100 0.973 0.0148 -52V C15 H15 SINGLE n 1.082 0.0130 0.945 0.0164 -52V C17 H17 SINGLE n 1.082 0.0130 0.946 0.0100 -52V C26 H26 SINGLE n 1.089 0.0100 0.971 0.0135 -52V C26 H26A SINGLE n 1.089 0.0100 0.971 0.0135 -52V C26 H26B SINGLE n 1.089 0.0100 0.971 0.0135 -52V C21 H21 SINGLE n 1.082 0.0130 0.943 0.0173 -52V C22 H22 SINGLE n 1.082 0.0130 0.945 0.0132 -52V C23 H23 SINGLE n 1.082 0.0130 0.943 0.0173 -52V C27 H27 SINGLE n 1.089 0.0100 0.971 0.0135 -52V C27 H27A SINGLE n 1.089 0.0100 0.971 0.0135 -52V C27 H27B SINGLE n 1.089 0.0100 0.971 0.0135 -52V C19 H19 SINGLE n 1.082 0.0130 0.944 0.0200 -52V C8 H8 SINGLE n 1.089 0.0100 0.971 0.0138 -52V C8 H8A SINGLE n 1.089 0.0100 0.971 0.0138 -52V C8 H8B SINGLE n 1.089 0.0100 0.971 0.0138 -52V N7 HN7 SINGLE n 1.016 0.0100 0.877 0.0200 -52V N7 HN7A SINGLE n 1.016 0.0100 0.877 0.0200 -52V N9 HN9 SINGLE n 1.016 0.0100 0.877 0.0200 -52V N9 HN9A SINGLE n 1.016 0.0100 0.877 0.0200 +52V C1 N9 SINGLE n 1.340 0.0100 1.340 0.0100 +52V C1 N2 DOUBLE y 1.340 0.0100 1.340 0.0100 +52V C1 C6 SINGLE y 1.426 0.0115 1.426 0.0115 +52V C2 O17 SINGLE n 1.424 0.0142 1.424 0.0142 +52V C3 N2 SINGLE y 1.343 0.0100 1.343 0.0100 +52V C3 N7 SINGLE n 1.350 0.0100 1.350 0.0100 +52V C3 N4 DOUBLE y 1.350 0.0100 1.350 0.0100 +52V C6 C10 SINGLE n 1.437 0.0100 1.437 0.0100 +52V C6 C5 DOUBLE y 1.397 0.0112 1.397 0.0112 +52V C12 C14 SINGLE n 1.521 0.0100 1.521 0.0100 +52V C12 C11 SINGLE n 1.473 0.0100 1.473 0.0100 +52V C12 C13 SINGLE n 1.531 0.0110 1.531 0.0110 +52V C14 C15 DOUBLE y 1.392 0.0100 1.392 0.0100 +52V C14 C19 SINGLE y 1.391 0.0100 1.391 0.0100 +52V C15 C16 SINGLE y 1.384 0.0108 1.384 0.0108 +52V C16 O17 SINGLE n 1.377 0.0177 1.377 0.0177 +52V C16 C17 DOUBLE y 1.389 0.0100 1.389 0.0100 +52V C17 C18 SINGLE y 1.398 0.0100 1.398 0.0100 +52V C18 C25 SINGLE n 1.501 0.0100 1.501 0.0100 +52V C18 C19 DOUBLE y 1.396 0.0100 1.396 0.0100 +52V C26 C20 SINGLE n 1.505 0.0130 1.505 0.0130 +52V C20 C25 DOUBLE y 1.403 0.0186 1.403 0.0186 +52V C20 C21 SINGLE y 1.394 0.0100 1.394 0.0100 +52V C21 C22 DOUBLE y 1.379 0.0100 1.379 0.0100 +52V C22 C23 SINGLE y 1.379 0.0100 1.379 0.0100 +52V C23 C24 DOUBLE y 1.394 0.0100 1.394 0.0100 +52V C24 C27 SINGLE n 1.505 0.0130 1.505 0.0130 +52V C24 C25 SINGLE y 1.403 0.0186 1.403 0.0186 +52V C11 C10 TRIPLE n 1.193 0.0100 1.193 0.0100 +52V C5 N4 SINGLE y 1.341 0.0100 1.341 0.0100 +52V C5 C8 SINGLE n 1.502 0.0100 1.502 0.0100 +52V C2 H2 SINGLE n 1.092 0.0100 0.971 0.0159 +52V C2 H2A SINGLE n 1.092 0.0100 0.971 0.0159 +52V C2 H2B SINGLE n 1.092 0.0100 0.971 0.0159 +52V C12 H12 SINGLE n 1.092 0.0100 0.990 0.0200 +52V C13 H13 SINGLE n 1.092 0.0100 0.973 0.0153 +52V C13 H13A SINGLE n 1.092 0.0100 0.973 0.0153 +52V C13 H13B SINGLE n 1.092 0.0100 0.973 0.0153 +52V C15 H15 SINGLE n 1.085 0.0150 0.945 0.0144 +52V C17 H17 SINGLE n 1.085 0.0150 0.946 0.0105 +52V C26 H26 SINGLE n 1.092 0.0100 0.972 0.0144 +52V C26 H26A SINGLE n 1.092 0.0100 0.972 0.0144 +52V C26 H26B SINGLE n 1.092 0.0100 0.972 0.0144 +52V C21 H21 SINGLE n 1.085 0.0150 0.944 0.0143 +52V C22 H22 SINGLE n 1.085 0.0150 0.945 0.0125 +52V C23 H23 SINGLE n 1.085 0.0150 0.944 0.0143 +52V C27 H27 SINGLE n 1.092 0.0100 0.972 0.0144 +52V C27 H27A SINGLE n 1.092 0.0100 0.972 0.0144 +52V C27 H27B SINGLE n 1.092 0.0100 0.972 0.0144 +52V C19 H19 SINGLE n 1.085 0.0150 0.943 0.0173 +52V C8 H8 SINGLE n 1.092 0.0100 0.969 0.0191 +52V C8 H8A SINGLE n 1.092 0.0100 0.969 0.0191 +52V C8 H8B SINGLE n 1.092 0.0100 0.969 0.0191 +52V N7 HN7 SINGLE n 1.013 0.0120 0.877 0.0200 +52V N7 HN7A SINGLE n 1.013 0.0120 0.877 0.0200 +52V N9 HN9 SINGLE n 1.013 0.0120 0.875 0.0200 +52V N9 HN9A SINGLE n 1.013 0.0120 0.875 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -150,101 +211,102 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -52V N9 C1 N2 117.395 1.55 -52V N9 C1 C6 121.629 1.50 -52V N2 C1 C6 120.975 1.50 -52V O17 C2 H2 109.428 1.50 -52V O17 C2 H2A 109.428 1.50 -52V O17 C2 H2B 109.428 1.50 -52V H2 C2 H2A 109.509 1.50 -52V H2 C2 H2B 109.509 1.50 -52V H2A C2 H2B 109.509 1.50 -52V N2 C3 N7 117.794 1.50 -52V N2 C3 N4 124.155 1.50 -52V N7 C3 N4 118.051 1.50 -52V C1 C6 C10 120.054 1.50 -52V C1 C6 C5 119.892 1.50 -52V C10 C6 C5 120.054 1.50 -52V C14 C12 C11 112.145 2.00 -52V C14 C12 C13 112.933 2.00 -52V C14 C12 H12 107.683 1.50 -52V C11 C12 C13 110.326 2.62 -52V C11 C12 H12 106.629 1.50 -52V C13 C12 H12 108.681 1.50 -52V C12 C13 H13 109.528 1.50 -52V C12 C13 H13A 109.528 1.50 -52V C12 C13 H13B 109.528 1.50 -52V H13 C13 H13A 109.411 1.50 -52V H13 C13 H13B 109.411 1.50 -52V H13A C13 H13B 109.411 1.50 -52V C12 C14 C15 120.589 1.50 -52V C12 C14 C19 120.589 1.50 -52V C15 C14 C19 118.823 1.50 -52V C14 C15 C16 121.011 1.50 -52V C14 C15 H15 119.327 1.50 -52V C16 C15 H15 119.662 1.50 -52V C15 C16 O17 119.938 3.00 -52V C15 C16 C17 119.855 1.50 -52V O17 C16 C17 120.207 3.00 -52V C16 C17 C18 120.019 1.50 -52V C16 C17 H17 119.929 1.50 -52V C18 C17 H17 120.048 1.50 -52V C17 C18 C25 120.700 1.53 -52V C17 C18 C19 118.600 1.50 -52V C25 C18 C19 120.707 1.53 -52V C20 C26 H26 109.524 1.50 -52V C20 C26 H26A 109.524 1.50 -52V C20 C26 H26B 109.524 1.50 -52V H26 C26 H26A 109.348 1.50 -52V H26 C26 H26B 109.348 1.50 -52V H26A C26 H26B 109.348 1.50 -52V C26 C20 C25 121.383 1.50 -52V C26 C20 C21 119.642 1.50 -52V C25 C20 C21 118.975 1.50 -52V C20 C21 C22 121.110 1.50 -52V C20 C21 H21 119.345 1.50 -52V C22 C21 H21 119.545 1.50 -52V C21 C22 C23 120.048 1.50 -52V C21 C22 H22 119.976 1.50 -52V C23 C22 H22 119.976 1.50 -52V C22 C23 C24 121.110 1.50 -52V C22 C23 H23 119.545 1.50 -52V C24 C23 H23 119.345 1.50 -52V C23 C24 C27 119.642 1.50 -52V C23 C24 C25 118.975 1.50 -52V C27 C24 C25 121.383 1.50 -52V C24 C27 H27 109.524 1.50 -52V C24 C27 H27A 109.524 1.50 -52V C24 C27 H27B 109.524 1.50 -52V H27 C27 H27A 109.348 1.50 -52V H27 C27 H27B 109.348 1.50 -52V H27A C27 H27B 109.348 1.50 -52V C18 C25 C20 120.109 2.06 -52V C18 C25 C24 120.109 2.06 -52V C20 C25 C24 119.783 1.50 -52V C14 C19 C18 121.696 1.50 -52V C14 C19 H19 119.195 1.50 -52V C18 C19 H19 119.109 1.50 -52V C2 O17 C16 117.529 1.50 -52V C12 C11 C10 180.000 3.00 -52V C6 C10 C11 176.822 1.59 -52V C6 C5 N4 120.348 1.50 -52V C6 C5 C8 122.500 2.46 -52V N4 C5 C8 117.152 1.50 -52V C5 C8 H8 109.472 1.50 -52V C5 C8 H8A 109.472 1.50 -52V C5 C8 H8B 109.472 1.50 -52V H8 C8 H8A 109.339 1.66 -52V H8 C8 H8B 109.339 1.66 -52V H8A C8 H8B 109.339 1.66 -52V C3 N4 C5 117.291 1.50 -52V C3 N7 HN7 119.826 1.50 -52V C3 N7 HN7A 119.826 1.50 -52V HN7 N7 HN7A 120.348 1.96 -52V C1 N2 C3 117.338 1.50 -52V C1 N9 HN9 119.860 1.50 -52V C1 N9 HN9A 119.860 1.50 -52V HN9 N9 HN9A 120.280 1.85 +52V N9 C1 N2 117.095 1.50 +52V N9 C1 C6 122.435 1.50 +52V N2 C1 C6 120.470 1.50 +52V O17 C2 H2 109.437 1.50 +52V O17 C2 H2A 109.437 1.50 +52V O17 C2 H2B 109.437 1.50 +52V H2 C2 H2A 109.501 1.55 +52V H2 C2 H2B 109.501 1.55 +52V H2A C2 H2B 109.501 1.55 +52V N2 C3 N7 116.812 1.50 +52V N2 C3 N4 125.941 1.50 +52V N7 C3 N4 117.248 1.50 +52V C1 C6 C10 120.298 1.50 +52V C1 C6 C5 119.549 2.35 +52V C10 C6 C5 120.153 2.34 +52V C14 C12 C11 111.872 2.00 +52V C14 C12 C13 112.514 3.00 +52V C14 C12 H12 107.612 2.01 +52V C11 C12 C13 110.534 3.00 +52V C11 C12 H12 107.505 3.00 +52V C13 C12 H12 108.549 2.04 +52V C12 C13 H13 109.481 1.50 +52V C12 C13 H13A 109.481 1.50 +52V C12 C13 H13B 109.481 1.50 +52V H13 C13 H13A 109.394 1.50 +52V H13 C13 H13B 109.394 1.50 +52V H13A C13 H13B 109.394 1.50 +52V C12 C14 C15 120.510 1.87 +52V C12 C14 C19 120.510 1.87 +52V C15 C14 C19 118.980 1.50 +52V C14 C15 C16 120.001 1.50 +52V C14 C15 H15 119.927 1.50 +52V C16 C15 H15 120.072 1.50 +52V C15 C16 O17 120.083 3.00 +52V C15 C16 C17 120.175 1.50 +52V O17 C16 C17 119.741 3.00 +52V C16 C17 C18 120.238 1.50 +52V C16 C17 H17 119.863 1.50 +52V C18 C17 H17 119.899 1.50 +52V C17 C18 C25 120.256 3.00 +52V C17 C18 C19 118.847 1.70 +52V C25 C18 C19 120.897 3.00 +52V C20 C26 H26 109.532 1.50 +52V C20 C26 H26A 109.532 1.50 +52V C20 C26 H26B 109.532 1.50 +52V H26 C26 H26A 109.334 1.91 +52V H26 C26 H26B 109.334 1.91 +52V H26A C26 H26B 109.334 1.91 +52V C26 C20 C25 121.320 1.50 +52V C26 C20 C21 119.718 1.50 +52V C25 C20 C21 118.968 1.50 +52V C20 C21 C22 121.068 1.50 +52V C20 C21 H21 119.365 1.50 +52V C22 C21 H21 119.567 1.50 +52V C21 C22 C23 120.090 1.50 +52V C21 C22 H22 119.955 1.50 +52V C23 C22 H22 119.955 1.50 +52V C22 C23 C24 121.068 1.50 +52V C22 C23 H23 119.567 1.50 +52V C24 C23 H23 119.365 1.50 +52V C23 C24 C27 119.712 1.50 +52V C23 C24 C25 118.968 1.50 +52V C27 C24 C25 121.326 1.50 +52V C24 C27 H27 109.532 1.50 +52V C24 C27 H27A 109.532 1.50 +52V C24 C27 H27B 109.532 1.50 +52V H27 C27 H27A 109.334 1.91 +52V H27 C27 H27B 109.334 1.91 +52V H27A C27 H27B 109.334 1.91 +52V C18 C25 C20 120.081 1.50 +52V C18 C25 C24 120.081 1.50 +52V C20 C25 C24 119.837 1.50 +52V C14 C19 C18 121.759 1.50 +52V C14 C19 H19 119.151 1.50 +52V C18 C19 H19 119.090 1.50 +52V C2 O17 C16 117.513 1.50 +52V C12 C11 C10 180.000 3.00 +52V C6 C10 C11 180.000 3.00 +52V C6 C5 N4 120.490 1.50 +52V C6 C5 C8 123.230 1.50 +52V N4 C5 C8 116.280 1.50 +52V C5 C8 H8 109.472 1.50 +52V C5 C8 H8A 109.472 1.50 +52V C5 C8 H8B 109.472 1.50 +52V H8 C8 H8A 109.327 3.00 +52V H8 C8 H8B 109.327 3.00 +52V H8A C8 H8B 109.327 3.00 +52V C3 N4 C5 116.811 1.50 +52V C3 N7 HN7 119.879 3.00 +52V C3 N7 HN7A 119.879 3.00 +52V HN7 N7 HN7A 120.242 3.00 +52V C1 N2 C3 116.740 1.50 +52V C1 N9 HN9 119.897 3.00 +52V C1 N9 HN9A 119.897 3.00 +52V HN9 N9 HN9A 120.206 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -255,36 +317,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -52V const_22 N9 C1 N2 C3 180.000 10.0 2 -52V sp2_sp2_3 N2 C1 N9 HN9 0.000 5.0 2 -52V const_56 N9 C1 C6 C10 0.000 10.0 2 -52V sp2_sp2_11 C17 C18 C25 C20 180.000 5.0 2 -52V const_17 C17 C18 C19 C14 0.000 10.0 2 -52V sp2_sp3_7 C25 C20 C26 H26 150.000 10.0 6 -52V const_63 C26 C20 C21 C22 180.000 10.0 2 -52V const_36 C26 C20 C25 C18 0.000 10.0 2 -52V const_49 C20 C21 C22 C23 0.000 10.0 2 -52V const_45 C21 C22 C23 C24 0.000 10.0 2 -52V const_42 C22 C23 C24 C27 180.000 10.0 2 -52V sp2_sp3_13 C23 C24 C27 H27 150.000 10.0 6 -52V const_40 C27 C24 C25 C18 0.000 10.0 2 -52V sp3_sp3_2 H2 C2 O17 C16 -60.000 10.0 3 -52V other_tor_3 C6 C10 C11 C12 180.000 10.0 1 -52V sp2_sp3_19 C6 C5 C8 H8 150.000 10.0 6 -52V const_28 C8 C5 N4 C3 180.000 10.0 2 -52V const_26 N7 C3 N4 C5 180.000 10.0 2 -52V sp2_sp2_5 N2 C3 N7 HN7 180.000 5.0 2 -52V const_24 N7 C3 N2 C1 180.000 10.0 2 -52V other_tor_1 C11 C10 C6 C1 90.000 10.0 1 -52V const_32 C8 C5 C6 C10 0.000 10.0 2 -52V sp3_sp3_8 C11 C12 C13 H13 60.000 10.0 3 -52V sp2_sp3_1 C15 C14 C12 C11 150.000 10.0 6 -52V const_59 C12 C14 C19 C18 180.000 10.0 2 -52V const_sp2_sp2_3 C12 C14 C15 C16 180.000 5.0 2 -52V const_sp2_sp2_6 C14 C15 C16 O17 180.000 5.0 2 -52V sp2_sp2_9 C15 C16 O17 C2 180.000 5.0 2 -52V const_11 O17 C16 C17 C18 180.000 10.0 2 -52V const_14 C16 C17 C18 C25 180.000 10.0 2 +52V const_0 N9 C1 N2 C3 180.000 0.0 1 +52V sp2_sp2_1 N2 C1 N9 HN9 0.000 5.0 2 +52V const_1 N9 C1 C6 C10 0.000 0.0 1 +52V sp2_sp2_2 C17 C18 C25 C20 180.000 5.0 2 +52V const_2 C17 C18 C19 C14 0.000 0.0 1 +52V sp2_sp3_1 C25 C20 C26 H26 150.000 20.0 6 +52V const_3 C26 C20 C21 C22 180.000 0.0 1 +52V const_4 C26 C20 C25 C18 0.000 0.0 1 +52V const_5 C20 C21 C22 C23 0.000 0.0 1 +52V const_6 C21 C22 C23 C24 0.000 0.0 1 +52V const_7 C22 C23 C24 C27 180.000 0.0 1 +52V sp2_sp3_2 C23 C24 C27 H27 150.000 20.0 6 +52V const_8 C27 C24 C25 C18 0.000 0.0 1 +52V sp2_sp3_3 H2 C2 O17 C16 -60.000 20.0 3 +52V sp2_sp3_4 C6 C5 C8 H8 150.000 20.0 6 +52V const_9 C8 C5 N4 C3 180.000 0.0 1 +52V const_10 N7 C3 N4 C5 180.000 0.0 1 +52V sp2_sp2_3 N2 C3 N7 HN7 180.000 5.0 2 +52V const_11 N7 C3 N2 C1 180.000 0.0 1 +52V const_12 C8 C5 C6 C10 0.000 0.0 1 +52V sp3_sp3_1 C11 C12 C13 H13 60.000 10.0 3 +52V sp2_sp3_5 C15 C14 C12 C11 150.000 20.0 6 +52V const_13 C12 C14 C19 C18 180.000 0.0 1 +52V const_14 C12 C14 C15 C16 180.000 0.0 1 +52V const_15 C14 C15 C16 O17 180.000 0.0 1 +52V sp2_sp2_4 C15 C16 O17 C2 180.000 5.0 2 +52V const_16 O17 C16 C17 C18 180.000 0.0 1 +52V const_17 C16 C17 C18 C25 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -293,73 +354,100 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -52V chir_1 C12 C11 C14 C13 positive +52V chir_1 C12 C11 C14 C13 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -52V plan-1 C1 0.020 -52V plan-1 C10 0.020 -52V plan-1 C3 0.020 -52V plan-1 C5 0.020 -52V plan-1 C6 0.020 -52V plan-1 C8 0.020 -52V plan-1 N2 0.020 -52V plan-1 N4 0.020 -52V plan-1 N7 0.020 -52V plan-1 N9 0.020 -52V plan-2 C12 0.020 -52V plan-2 C14 0.020 -52V plan-2 C15 0.020 -52V plan-2 C16 0.020 -52V plan-2 C17 0.020 -52V plan-2 C18 0.020 -52V plan-2 C19 0.020 -52V plan-2 C25 0.020 -52V plan-2 H15 0.020 -52V plan-2 H17 0.020 -52V plan-2 H19 0.020 -52V plan-2 O17 0.020 -52V plan-3 C18 0.020 -52V plan-3 C20 0.020 -52V plan-3 C21 0.020 -52V plan-3 C22 0.020 -52V plan-3 C23 0.020 -52V plan-3 C24 0.020 -52V plan-3 C25 0.020 -52V plan-3 C26 0.020 -52V plan-3 C27 0.020 -52V plan-3 H21 0.020 -52V plan-3 H22 0.020 -52V plan-3 H23 0.020 -52V plan-4 C3 0.020 -52V plan-4 HN7 0.020 -52V plan-4 HN7A 0.020 -52V plan-4 N7 0.020 -52V plan-5 C1 0.020 -52V plan-5 HN9 0.020 -52V plan-5 HN9A 0.020 -52V plan-5 N9 0.020 +52V plan-1 C1 0.020 +52V plan-1 C10 0.020 +52V plan-1 C3 0.020 +52V plan-1 C5 0.020 +52V plan-1 C6 0.020 +52V plan-1 C8 0.020 +52V plan-1 N2 0.020 +52V plan-1 N4 0.020 +52V plan-1 N7 0.020 +52V plan-1 N9 0.020 +52V plan-2 C12 0.020 +52V plan-2 C14 0.020 +52V plan-2 C15 0.020 +52V plan-2 C16 0.020 +52V plan-2 C17 0.020 +52V plan-2 C18 0.020 +52V plan-2 C19 0.020 +52V plan-2 C25 0.020 +52V plan-2 H15 0.020 +52V plan-2 H17 0.020 +52V plan-2 H19 0.020 +52V plan-2 O17 0.020 +52V plan-3 C18 0.020 +52V plan-3 C20 0.020 +52V plan-3 C21 0.020 +52V plan-3 C22 0.020 +52V plan-3 C23 0.020 +52V plan-3 C24 0.020 +52V plan-3 C25 0.020 +52V plan-3 C26 0.020 +52V plan-3 C27 0.020 +52V plan-3 H21 0.020 +52V plan-3 H22 0.020 +52V plan-3 H23 0.020 +52V plan-4 C3 0.020 +52V plan-4 HN7 0.020 +52V plan-4 HN7A 0.020 +52V plan-4 N7 0.020 +52V plan-5 C1 0.020 +52V plan-5 HN9 0.020 +52V plan-5 HN9A 0.020 +52V plan-5 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +52V ring-1 C1 YES +52V ring-1 C3 YES +52V ring-1 C6 YES +52V ring-1 C5 YES +52V ring-1 N4 YES +52V ring-1 N2 YES +52V ring-2 C14 YES +52V ring-2 C15 YES +52V ring-2 C16 YES +52V ring-2 C17 YES +52V ring-2 C18 YES +52V ring-2 C19 YES +52V ring-3 C20 YES +52V ring-3 C21 YES +52V ring-3 C22 YES +52V ring-3 C23 YES +52V ring-3 C24 YES +52V ring-3 C25 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -52V SMILES ACDLabs 10.04 C(#CC(c2cc(c1c(cccc1C)C)cc(OC)c2)C)c3c(nc(nc3C)N)N -52V SMILES_CANONICAL CACTVS 3.341 COc1cc(cc(c1)c2c(C)cccc2C)[C@H](C)C#Cc3c(C)nc(N)nc3N -52V SMILES CACTVS 3.341 COc1cc(cc(c1)c2c(C)cccc2C)[CH](C)C#Cc3c(C)nc(N)nc3N -52V SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cccc(c1c2cc(cc(c2)OC)[C@H](C)C#Cc3c(nc(nc3N)N)C)C -52V SMILES "OpenEye OEToolkits" 1.5.0 Cc1cccc(c1c2cc(cc(c2)OC)C(C)C#Cc3c(nc(nc3N)N)C)C -52V InChI InChI 1.03 InChI=1S/C24H26N4O/c1-14(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28)/t14-/m1/s1 -52V InChIKey InChI 1.03 XZXVRKHUCSXVBM-CQSZACIVSA-N +52V SMILES ACDLabs 10.04 "C(#CC(c2cc(c1c(cccc1C)C)cc(OC)c2)C)c3c(nc(nc3C)N)N" +52V SMILES_CANONICAL CACTVS 3.341 "COc1cc(cc(c1)c2c(C)cccc2C)[C@H](C)C#Cc3c(C)nc(N)nc3N" +52V SMILES CACTVS 3.341 "COc1cc(cc(c1)c2c(C)cccc2C)[CH](C)C#Cc3c(C)nc(N)nc3N" +52V SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1c2cc(cc(c2)OC)[C@H](C)C#Cc3c(nc(nc3N)N)C)C" +52V SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1c2cc(cc(c2)OC)C(C)C#Cc3c(nc(nc3N)N)C)C" +52V InChI InChI 1.03 "InChI=1S/C24H26N4O/c1-14(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28)/t14-/m1/s1" +52V InChIKey InChI 1.03 XZXVRKHUCSXVBM-CQSZACIVSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -52V acedrg 243 "dictionary generator" -52V acedrg_database 11 "data source" -52V rdkit 2017.03.2 "Chemoinformatics tool" -52V refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +52V acedrg 326 "dictionary generator" +52V acedrg_database 12 "data source" +52V rdkit 2023.03.3 "Chemoinformatics tool" +52V servalcat 0.4.120 'optimization tool' diff --git a/5/53R.cif b/5/53R.cif index 852711e2a..0e8badce1 100644 --- a/5/53R.cif +++ b/5/53R.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,129 +7,185 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -53R 53R 5-[(3R)-3-(5-methoxybiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine NON-POLYMER 49 27 . -# +53R 53R "5-[(3R)-3-(5-methoxybiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine" NON-POLYMER 49 27 . + data_comp_53R -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -53R C20 C CR16 0 9.501 -5.813 -5.963 -53R C21 C CR16 0 8.701 -6.567 -6.811 -53R C22 C CR16 0 9.013 -6.668 -8.152 -53R C23 C CR16 0 10.124 -6.017 -8.648 -53R C24 C CR16 0 10.927 -5.261 -7.802 -53R C25 C CR6 0 10.629 -5.147 -6.444 -53R C18 C CR6 0 11.484 -4.340 -5.534 -53R C19 C CR16 0 11.969 -4.882 -4.340 -53R C17 C CR16 0 11.809 -3.015 -5.853 -53R C16 C CR6 0 12.609 -2.260 -5.001 -53R O17 O O2 0 12.876 -0.959 -5.382 -53R C2 C CH3 0 14.141 -0.378 -5.061 -53R C15 C CR16 0 13.077 -2.824 -3.816 -53R C14 C CR6 0 12.771 -4.140 -3.475 -53R C12 C CH1 0 13.292 -4.747 -2.176 -53R C13 C CH3 0 12.214 -4.848 -1.118 -53R C11 C CSP 0 13.921 -6.063 -2.384 -53R C10 C CSP 0 14.345 -7.175 -2.515 -53R C6 C CR6 0 14.782 -8.524 -2.768 -53R C5 C CR6 0 14.277 -9.248 -3.843 -53R C8 C CH3 0 13.268 -8.691 -4.801 -53R N4 N NRD6 0 14.694 -10.508 -4.060 -53R C3 C CR6 0 15.607 -11.048 -3.214 -53R N7 N NH2 0 16.007 -12.300 -3.449 -53R N2 N NRD6 0 16.142 -10.413 -2.152 -53R C1 C CR6 0 15.745 -9.154 -1.910 -53R N9 N NH2 0 16.281 -8.526 -0.850 -53R H20 H H 0 9.280 -5.750 -5.046 -53R H21 H H 0 7.942 -7.011 -6.470 -53R H22 H H 0 8.468 -7.181 -8.727 -53R H23 H H 0 10.340 -6.084 -9.564 -53R H24 H H 0 11.686 -4.819 -8.151 -53R H19 H H 0 11.751 -5.774 -4.121 -53R H17 H H 0 11.486 -2.631 -6.655 -53R H2 H H 0 14.852 -1.010 -5.261 -53R H2A H H 0 14.162 -0.154 -4.115 -53R H2B H H 0 14.267 0.428 -5.586 -53R H15 H H 0 13.616 -2.313 -3.233 -53R H12 H H 0 14.009 -4.150 -1.834 -53R H13 H H 0 12.589 -5.236 -0.308 -53R H13A H H 0 11.491 -5.412 -1.443 -53R H13B H H 0 11.868 -3.960 -0.921 -53R H8 H H 0 13.055 -9.355 -5.478 -53R H8A H H 0 13.632 -7.900 -5.231 -53R H8B H H 0 12.460 -8.452 -4.318 -53R HN7 H H 0 16.842 -12.530 -3.288 -53R HN7A H H 0 15.432 -12.890 -3.763 -53R HN9 H H 0 17.150 -8.425 -0.796 -53R HN9A H H 0 15.760 -8.217 -0.216 +53R C20 C20 C CR16 0 -2.183 0.709 2.035 +53R C21 C21 C CR16 0 -2.711 1.216 3.212 +53R C22 C22 C CR16 0 -3.999 0.922 3.580 +53R C23 C23 C CR16 0 -4.760 0.112 2.780 +53R C24 C24 C CR16 0 -4.238 -0.405 1.604 +53R C25 C25 C CR6 0 -2.920 -0.148 1.209 +53R C18 C18 C CR6 0 -2.356 -0.696 -0.090 +53R C19 C19 C CR16 0 -1.303 -0.061 -0.764 +53R C17 C17 C CR16 0 -2.805 -1.914 -0.627 +53R C16 C16 C CR6 0 -2.268 -2.431 -1.807 +53R O17 O17 O O 0 -2.612 -3.606 -2.492 +53R C2 C2 C CH3 0 -3.663 -4.463 -2.034 +53R C15 C15 C CR16 0 -1.254 -1.753 -2.458 +53R C14 C14 C CR6 0 -0.761 -0.556 -1.947 +53R C12 C12 C CH1 0 0.363 0.182 -2.672 +53R C13 C13 C CH3 0 -0.100 1.437 -3.420 +53R C11 C11 C CSP 0 1.486 0.520 -1.777 +53R C10 C10 C CSP 0 2.381 0.785 -1.035 +53R C6 C6 C CR6 0 3.449 1.099 -0.125 +53R C5 C5 C CR6 0 3.486 0.506 1.140 +53R C8 C8 C CH3 0 2.451 -0.473 1.622 +53R N4 N4 N N20 0 4.477 0.794 1.996 +53R C3 C3 C CR6 0 5.420 1.671 1.586 +53R N7 N7 N NH2 0 6.416 1.956 2.455 +53R N2 N2 N N20 0 5.464 2.289 0.393 +53R C1 C1 C CR6 0 4.484 2.017 -0.481 +53R N9 N9 N NH2 0 4.541 2.642 -1.668 +53R H20 H20 H H 0 -1.290 0.916 1.816 +53R H21 H21 H H 0 -2.182 1.773 3.760 +53R H22 H22 H H 0 -4.358 1.275 4.378 +53R H23 H23 H H 0 -5.647 -0.093 3.027 +53R H24 H24 H H 0 -4.784 -0.960 1.073 +53R H19 H19 H H 0 -0.975 0.757 -0.434 +53R H17 H17 H H 0 -3.498 -2.384 -0.189 +53R H2 H2 H H 0 -3.449 -4.792 -1.145 +53R H2A H2A H H 0 -3.755 -5.214 -2.643 +53R H2B H2B H H 0 -4.497 -3.967 -2.004 +53R H15 H15 H H 0 -0.892 -2.107 -3.256 +53R H12 H12 H H 0 0.752 -0.437 -3.341 +53R H13 H13 H H 0 0.637 1.792 -3.947 +53R H13A H13A H H 0 -0.394 2.108 -2.780 +53R H13B H13B H H 0 -0.839 1.208 -4.011 +53R H8 H8 H H 0 2.716 -0.834 2.482 +53R H8A H8A H H 0 2.374 -1.203 0.988 +53R H8B H8B H H 0 1.596 -0.026 1.706 +53R HN7 HN7 H H 0 7.052 2.520 2.233 +53R HN7A HN7A H H 0 6.433 1.578 3.248 +53R HN9 HN9 H H 0 5.199 3.197 -1.837 +53R HN9A HN9A H H 0 3.938 2.512 -2.286 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +53R C20 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +53R C21 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +53R C22 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +53R C23 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +53R C24 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +53R C25 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +53R C18 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>} +53R C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +53R C17 C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(H){2|H<1>,3|C<3>} +53R C16 C[6a](C[6a]C[6a]H)2(OC){1|C<4>,2|C<3>} +53R O17 O(C[6a]C[6a]2)(CH3) +53R C2 C(OC[6a])(H)3 +53R C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +53R C14 C[6a](C[6a]C[6a]H)2(CCCH){1|O<2>,2|C<3>} +53R C12 C(C[6a]C[6a]2)(CH3)(CC)(H) +53R C13 C(CC[6a]CH)(H)3 +53R C11 C(CC[6a]CH)(CC[6a]) +53R C10 C(C[6a]C[6a]2)(CC) +53R C6 C[6a](C[6a]N[6a]C)(C[6a]N[6a]N)(CC){1|C<3>} +53R C5 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CH3){1|N<2>,2|N<3>} +53R C8 C(C[6a]C[6a]N[6a])(H)3 +53R N4 N[6a](C[6a]C[6a]C)(C[6a]N[6a]N){1|C<2>,1|C<3>} +53R C3 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|C<4>,1|N<3>} +53R N7 N(C[6a]N[6a]2)(H)2 +53R N2 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +53R C1 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<4>,1|N<2>,1|N<3>} +53R N9 N(C[6a]C[6a]N[6a])(H)2 +53R H20 H(C[6a]C[6a]2) +53R H21 H(C[6a]C[6a]2) +53R H22 H(C[6a]C[6a]2) +53R H23 H(C[6a]C[6a]2) +53R H24 H(C[6a]C[6a]2) +53R H19 H(C[6a]C[6a]2) +53R H17 H(C[6a]C[6a]2) +53R H2 H(CHHO) +53R H2A H(CHHO) +53R H2B H(CHHO) +53R H15 H(C[6a]C[6a]2) +53R H12 H(CC[6a]CC) +53R H13 H(CCHH) +53R H13A H(CCHH) +53R H13B H(CCHH) +53R H8 H(CC[6a]HH) +53R H8A H(CC[6a]HH) +53R H8B H(CC[6a]HH) +53R HN7 H(NC[6a]H) +53R HN7A H(NC[6a]H) +53R HN9 H(NC[6a]H) +53R HN9A H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -53R C20 C21 DOUBLE y 1.386 0.0100 1.386 0.0100 -53R C20 C25 SINGLE y 1.392 0.0100 1.392 0.0100 -53R C21 C22 SINGLE y 1.376 0.0114 1.376 0.0114 -53R C22 C23 DOUBLE y 1.376 0.0124 1.376 0.0124 -53R C23 C24 SINGLE y 1.386 0.0100 1.386 0.0100 -53R C24 C25 DOUBLE y 1.392 0.0100 1.392 0.0100 -53R C25 C18 SINGLE n 1.486 0.0100 1.486 0.0100 -53R C18 C19 DOUBLE y 1.395 0.0100 1.395 0.0100 -53R C18 C17 SINGLE y 1.398 0.0100 1.398 0.0100 -53R C19 C14 SINGLE y 1.390 0.0100 1.390 0.0100 -53R C17 C16 DOUBLE y 1.387 0.0100 1.387 0.0100 -53R C16 O17 SINGLE n 1.375 0.0133 1.375 0.0133 -53R C16 C15 SINGLE y 1.386 0.0100 1.386 0.0100 -53R O17 C2 SINGLE n 1.424 0.0117 1.424 0.0117 -53R C15 C14 DOUBLE y 1.390 0.0100 1.390 0.0100 -53R C14 C12 SINGLE n 1.523 0.0100 1.523 0.0100 -53R C12 C13 SINGLE n 1.514 0.0110 1.514 0.0110 -53R C12 C11 SINGLE n 1.472 0.0100 1.472 0.0100 -53R C11 C10 TRIPLE n 1.195 0.0100 1.195 0.0100 -53R C10 C6 SINGLE n 1.439 0.0120 1.439 0.0120 -53R C6 C5 DOUBLE y 1.376 0.0200 1.376 0.0200 -53R C6 C1 SINGLE y 1.433 0.0100 1.433 0.0100 -53R C5 C8 SINGLE n 1.497 0.0100 1.497 0.0100 -53R C5 N4 SINGLE y 1.339 0.0100 1.339 0.0100 -53R N4 C3 DOUBLE y 1.350 0.0100 1.350 0.0100 -53R C3 N7 SINGLE n 1.334 0.0100 1.334 0.0100 -53R C3 N2 SINGLE y 1.342 0.0100 1.342 0.0100 -53R N2 C1 DOUBLE y 1.339 0.0100 1.339 0.0100 -53R C1 N9 SINGLE n 1.343 0.0100 1.343 0.0100 -53R C20 H20 SINGLE n 1.082 0.0130 0.945 0.0170 -53R C21 H21 SINGLE n 1.082 0.0130 0.943 0.0180 -53R C22 H22 SINGLE n 1.082 0.0130 0.944 0.0161 -53R C23 H23 SINGLE n 1.082 0.0130 0.943 0.0180 -53R C24 H24 SINGLE n 1.082 0.0130 0.945 0.0170 -53R C19 H19 SINGLE n 1.082 0.0130 0.944 0.0200 -53R C17 H17 SINGLE n 1.082 0.0130 0.946 0.0100 -53R C2 H2 SINGLE n 1.089 0.0100 0.971 0.0157 -53R C2 H2A SINGLE n 1.089 0.0100 0.971 0.0157 -53R C2 H2B SINGLE n 1.089 0.0100 0.971 0.0157 -53R C15 H15 SINGLE n 1.082 0.0130 0.945 0.0164 -53R C12 H12 SINGLE n 1.089 0.0100 0.994 0.0200 -53R C13 H13 SINGLE n 1.089 0.0100 0.973 0.0148 -53R C13 H13A SINGLE n 1.089 0.0100 0.973 0.0148 -53R C13 H13B SINGLE n 1.089 0.0100 0.973 0.0148 -53R C8 H8 SINGLE n 1.089 0.0100 0.971 0.0138 -53R C8 H8A SINGLE n 1.089 0.0100 0.971 0.0138 -53R C8 H8B SINGLE n 1.089 0.0100 0.971 0.0138 -53R N7 HN7 SINGLE n 1.016 0.0100 0.877 0.0200 -53R N7 HN7A SINGLE n 1.016 0.0100 0.877 0.0200 -53R N9 HN9 SINGLE n 1.016 0.0100 0.877 0.0200 -53R N9 HN9A SINGLE n 1.016 0.0100 0.877 0.0200 +53R C20 C21 DOUBLE y 1.386 0.0100 1.386 0.0100 +53R C20 C25 SINGLE y 1.392 0.0101 1.392 0.0101 +53R C21 C22 SINGLE y 1.376 0.0130 1.376 0.0130 +53R C22 C23 DOUBLE y 1.376 0.0151 1.376 0.0151 +53R C23 C24 SINGLE y 1.386 0.0100 1.386 0.0100 +53R C24 C25 DOUBLE y 1.392 0.0101 1.392 0.0101 +53R C25 C18 SINGLE n 1.486 0.0138 1.486 0.0138 +53R C18 C19 DOUBLE y 1.396 0.0100 1.396 0.0100 +53R C18 C17 SINGLE y 1.398 0.0100 1.398 0.0100 +53R C19 C14 SINGLE y 1.391 0.0100 1.391 0.0100 +53R C17 C16 DOUBLE y 1.389 0.0100 1.389 0.0100 +53R C16 O17 SINGLE n 1.377 0.0177 1.377 0.0177 +53R C16 C15 SINGLE y 1.384 0.0108 1.384 0.0108 +53R O17 C2 SINGLE n 1.424 0.0142 1.424 0.0142 +53R C15 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 +53R C14 C12 SINGLE n 1.521 0.0100 1.521 0.0100 +53R C12 C13 SINGLE n 1.531 0.0110 1.531 0.0110 +53R C12 C11 SINGLE n 1.473 0.0100 1.473 0.0100 +53R C11 C10 TRIPLE n 1.193 0.0100 1.193 0.0100 +53R C10 C6 SINGLE n 1.437 0.0100 1.437 0.0100 +53R C6 C5 DOUBLE y 1.397 0.0112 1.397 0.0112 +53R C6 C1 SINGLE y 1.426 0.0115 1.426 0.0115 +53R C5 C8 SINGLE n 1.502 0.0100 1.502 0.0100 +53R C5 N4 SINGLE y 1.341 0.0100 1.341 0.0100 +53R N4 C3 DOUBLE y 1.350 0.0100 1.350 0.0100 +53R C3 N7 SINGLE n 1.350 0.0100 1.350 0.0100 +53R C3 N2 SINGLE y 1.343 0.0100 1.343 0.0100 +53R N2 C1 DOUBLE y 1.340 0.0100 1.340 0.0100 +53R C1 N9 SINGLE n 1.340 0.0100 1.340 0.0100 +53R C20 H20 SINGLE n 1.085 0.0150 0.945 0.0176 +53R C21 H21 SINGLE n 1.085 0.0150 0.943 0.0175 +53R C22 H22 SINGLE n 1.085 0.0150 0.944 0.0170 +53R C23 H23 SINGLE n 1.085 0.0150 0.943 0.0175 +53R C24 H24 SINGLE n 1.085 0.0150 0.945 0.0176 +53R C19 H19 SINGLE n 1.085 0.0150 0.943 0.0173 +53R C17 H17 SINGLE n 1.085 0.0150 0.946 0.0105 +53R C2 H2 SINGLE n 1.092 0.0100 0.971 0.0159 +53R C2 H2A SINGLE n 1.092 0.0100 0.971 0.0159 +53R C2 H2B SINGLE n 1.092 0.0100 0.971 0.0159 +53R C15 H15 SINGLE n 1.085 0.0150 0.945 0.0144 +53R C12 H12 SINGLE n 1.092 0.0100 0.990 0.0200 +53R C13 H13 SINGLE n 1.092 0.0100 0.973 0.0153 +53R C13 H13A SINGLE n 1.092 0.0100 0.973 0.0153 +53R C13 H13B SINGLE n 1.092 0.0100 0.973 0.0153 +53R C8 H8 SINGLE n 1.092 0.0100 0.969 0.0191 +53R C8 H8A SINGLE n 1.092 0.0100 0.969 0.0191 +53R C8 H8B SINGLE n 1.092 0.0100 0.969 0.0191 +53R N7 HN7 SINGLE n 1.013 0.0120 0.877 0.0200 +53R N7 HN7A SINGLE n 1.013 0.0120 0.877 0.0200 +53R N9 HN9 SINGLE n 1.013 0.0120 0.875 0.0200 +53R N9 HN9A SINGLE n 1.013 0.0120 0.875 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -138,89 +193,90 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -53R C21 C20 C25 120.887 1.50 -53R C21 C20 H20 119.636 1.50 -53R C25 C20 H20 119.477 1.50 -53R C20 C21 C22 120.251 1.50 -53R C20 C21 H21 119.823 1.50 -53R C22 C21 H21 119.926 1.50 -53R C21 C22 C23 119.915 1.50 -53R C21 C22 H22 120.043 1.50 -53R C23 C22 H22 120.043 1.50 -53R C22 C23 C24 120.251 1.50 -53R C22 C23 H23 119.926 1.50 -53R C24 C23 H23 119.823 1.50 -53R C23 C24 C25 120.887 1.50 -53R C23 C24 H24 119.636 1.50 -53R C25 C24 H24 119.477 1.50 -53R C20 C25 C24 117.808 1.50 -53R C20 C25 C18 121.096 1.50 -53R C24 C25 C18 121.096 1.50 -53R C25 C18 C19 121.043 1.50 -53R C25 C18 C17 120.349 1.50 -53R C19 C18 C17 118.600 1.50 -53R C18 C19 C14 121.696 1.50 -53R C18 C19 H19 119.109 1.50 -53R C14 C19 H19 119.195 1.50 -53R C18 C17 C16 120.019 1.50 -53R C18 C17 H17 120.048 1.50 -53R C16 C17 H17 119.929 1.50 -53R C17 C16 O17 120.207 3.00 -53R C17 C16 C15 119.855 1.50 -53R O17 C16 C15 119.938 3.00 -53R C16 O17 C2 117.529 1.50 -53R O17 C2 H2 109.428 1.50 -53R O17 C2 H2A 109.428 1.50 -53R O17 C2 H2B 109.428 1.50 -53R H2 C2 H2A 109.509 1.50 -53R H2 C2 H2B 109.509 1.50 -53R H2A C2 H2B 109.509 1.50 -53R C16 C15 C14 121.011 1.50 -53R C16 C15 H15 119.662 1.50 -53R C14 C15 H15 119.327 1.50 -53R C19 C14 C15 118.823 1.50 -53R C19 C14 C12 120.589 1.50 -53R C15 C14 C12 120.589 1.50 -53R C14 C12 C13 112.933 2.00 -53R C14 C12 C11 112.145 2.00 -53R C14 C12 H12 107.683 1.50 -53R C13 C12 C11 110.326 2.62 -53R C13 C12 H12 108.681 1.50 -53R C11 C12 H12 106.629 1.50 -53R C12 C13 H13 109.528 1.50 -53R C12 C13 H13A 109.528 1.50 -53R C12 C13 H13B 109.528 1.50 -53R H13 C13 H13A 109.411 1.50 -53R H13 C13 H13B 109.411 1.50 -53R H13A C13 H13B 109.411 1.50 -53R C12 C11 C10 180.000 3.00 -53R C11 C10 C6 176.822 1.59 -53R C10 C6 C5 120.054 1.50 -53R C10 C6 C1 120.054 1.50 -53R C5 C6 C1 119.892 1.50 -53R C6 C5 C8 122.500 2.46 -53R C6 C5 N4 120.348 1.50 -53R C8 C5 N4 117.152 1.50 -53R C5 C8 H8 109.472 1.50 -53R C5 C8 H8A 109.472 1.50 -53R C5 C8 H8B 109.472 1.50 -53R H8 C8 H8A 109.339 1.66 -53R H8 C8 H8B 109.339 1.66 -53R H8A C8 H8B 109.339 1.66 -53R C5 N4 C3 117.291 1.50 -53R N4 C3 N7 118.051 1.50 -53R N4 C3 N2 124.155 1.50 -53R N7 C3 N2 117.794 1.50 -53R C3 N7 HN7 119.826 1.50 -53R C3 N7 HN7A 119.826 1.50 -53R HN7 N7 HN7A 120.348 1.96 -53R C3 N2 C1 117.338 1.50 -53R C6 C1 N2 120.975 1.50 -53R C6 C1 N9 121.629 1.50 -53R N2 C1 N9 117.395 1.55 -53R C1 N9 HN9 119.860 1.50 -53R C1 N9 HN9A 119.860 1.50 -53R HN9 N9 HN9A 120.280 1.85 +53R C21 C20 C25 120.853 1.50 +53R C21 C20 H20 119.647 1.50 +53R C25 C20 H20 119.500 1.50 +53R C20 C21 C22 120.265 1.50 +53R C20 C21 H21 119.807 1.50 +53R C22 C21 H21 119.929 1.50 +53R C21 C22 C23 119.917 1.50 +53R C21 C22 H22 120.041 1.50 +53R C23 C22 H22 120.041 1.50 +53R C22 C23 C24 120.265 1.50 +53R C22 C23 H23 119.929 1.50 +53R C24 C23 H23 119.807 1.50 +53R C23 C24 C25 120.853 1.50 +53R C23 C24 H24 119.647 1.50 +53R C25 C24 H24 119.500 1.50 +53R C20 C25 C24 117.847 1.50 +53R C20 C25 C18 121.076 1.50 +53R C24 C25 C18 121.076 1.50 +53R C25 C18 C19 121.021 1.50 +53R C25 C18 C17 120.132 3.00 +53R C19 C18 C17 118.847 1.70 +53R C18 C19 C14 121.759 1.50 +53R C18 C19 H19 119.090 1.50 +53R C14 C19 H19 119.151 1.50 +53R C18 C17 C16 120.238 1.50 +53R C18 C17 H17 119.899 1.50 +53R C16 C17 H17 119.863 1.50 +53R C17 C16 O17 119.741 3.00 +53R C17 C16 C15 120.175 1.50 +53R O17 C16 C15 120.083 3.00 +53R C16 O17 C2 117.513 1.50 +53R O17 C2 H2 109.437 1.50 +53R O17 C2 H2A 109.437 1.50 +53R O17 C2 H2B 109.437 1.50 +53R H2 C2 H2A 109.501 1.55 +53R H2 C2 H2B 109.501 1.55 +53R H2A C2 H2B 109.501 1.55 +53R C16 C15 C14 120.001 1.50 +53R C16 C15 H15 120.072 1.50 +53R C14 C15 H15 119.927 1.50 +53R C19 C14 C15 118.980 1.50 +53R C19 C14 C12 120.510 1.87 +53R C15 C14 C12 120.510 1.87 +53R C14 C12 C13 112.514 3.00 +53R C14 C12 C11 111.872 2.00 +53R C14 C12 H12 107.612 2.01 +53R C13 C12 C11 110.534 3.00 +53R C13 C12 H12 108.549 2.04 +53R C11 C12 H12 107.505 3.00 +53R C12 C13 H13 109.481 1.50 +53R C12 C13 H13A 109.481 1.50 +53R C12 C13 H13B 109.481 1.50 +53R H13 C13 H13A 109.394 1.50 +53R H13 C13 H13B 109.394 1.50 +53R H13A C13 H13B 109.394 1.50 +53R C12 C11 C10 180.000 3.00 +53R C11 C10 C6 180.000 3.00 +53R C10 C6 C5 120.153 2.34 +53R C10 C6 C1 120.298 1.50 +53R C5 C6 C1 119.549 2.35 +53R C6 C5 C8 123.230 1.50 +53R C6 C5 N4 120.490 1.50 +53R C8 C5 N4 116.280 1.50 +53R C5 C8 H8 109.472 1.50 +53R C5 C8 H8A 109.472 1.50 +53R C5 C8 H8B 109.472 1.50 +53R H8 C8 H8A 109.327 3.00 +53R H8 C8 H8B 109.327 3.00 +53R H8A C8 H8B 109.327 3.00 +53R C5 N4 C3 116.811 1.50 +53R N4 C3 N7 117.248 1.50 +53R N4 C3 N2 125.941 1.50 +53R N7 C3 N2 116.812 1.50 +53R C3 N7 HN7 119.879 3.00 +53R C3 N7 HN7A 119.879 3.00 +53R HN7 N7 HN7A 120.242 3.00 +53R C3 N2 C1 116.740 1.50 +53R C6 C1 N2 120.470 1.50 +53R C6 C1 N9 122.435 1.50 +53R N2 C1 N9 117.095 1.50 +53R C1 N9 HN9 119.897 3.00 +53R C1 N9 HN9A 119.897 3.00 +53R HN9 N9 HN9A 120.206 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -231,34 +287,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -53R const_33 C25 C20 C21 C22 0.000 10.0 2 -53R const_53 C21 C20 C25 C24 0.000 10.0 2 -53R sp3_sp3_2 H2 C2 O17 C16 -60.000 10.0 3 -53R const_11 C12 C14 C15 C16 180.000 10.0 2 -53R sp2_sp3_1 C19 C14 C12 C13 150.000 10.0 6 -53R sp3_sp3_8 C11 C12 C13 H13 60.000 10.0 3 -53R other_tor_1 C6 C10 C11 C12 180.000 10.0 1 -53R other_tor_2 C11 C10 C6 C5 90.000 10.0 1 -53R const_24 C8 C5 C6 C10 0.000 10.0 2 -53R const_64 N9 C1 C6 C10 0.000 10.0 2 -53R sp2_sp3_7 C6 C5 C8 H8 150.000 10.0 6 -53R const_26 C8 C5 N4 C3 180.000 10.0 2 -53R const_37 C20 C21 C22 C23 0.000 10.0 2 -53R const_28 N7 C3 N4 C5 180.000 10.0 2 -53R sp2_sp2_7 N4 C3 N7 HN7 180.000 5.0 2 -53R const_30 N7 C3 N2 C1 180.000 10.0 2 -53R const_32 N9 C1 N2 C3 180.000 10.0 2 -53R sp2_sp2_11 C6 C1 N9 HN9 180.000 5.0 2 -53R const_41 C21 C22 C23 C24 0.000 10.0 2 -53R const_45 C22 C23 C24 C25 0.000 10.0 2 -53R const_49 C23 C24 C25 C20 0.000 10.0 2 -53R sp2_sp2_1 C19 C18 C25 C20 180.000 5.0 2 -53R const_sp2_sp2_3 C25 C18 C19 C14 180.000 5.0 2 -53R const_58 C16 C17 C18 C25 180.000 10.0 2 -53R const_sp2_sp2_7 C12 C14 C19 C18 180.000 5.0 2 -53R const_19 O17 C16 C17 C18 180.000 10.0 2 -53R sp2_sp2_5 C17 C16 O17 C2 180.000 5.0 2 -53R const_14 C14 C15 C16 O17 180.000 10.0 2 +53R const_0 C25 C20 C21 C22 0.000 0.0 1 +53R const_1 C21 C20 C25 C24 0.000 0.0 1 +53R sp2_sp3_1 H2 C2 O17 C16 -60.000 20.0 3 +53R const_2 C12 C14 C15 C16 180.000 0.0 1 +53R sp2_sp3_2 C19 C14 C12 C13 150.000 20.0 6 +53R sp3_sp3_1 C11 C12 C13 H13 60.000 10.0 3 +53R const_3 C8 C5 C6 C10 0.000 0.0 1 +53R const_4 N9 C1 C6 C10 0.000 0.0 1 +53R sp2_sp3_3 C6 C5 C8 H8 150.000 20.0 6 +53R const_5 C8 C5 N4 C3 180.000 0.0 1 +53R const_6 C20 C21 C22 C23 0.000 0.0 1 +53R const_7 N7 C3 N4 C5 180.000 0.0 1 +53R sp2_sp2_1 N4 C3 N7 HN7 180.000 5.0 2 +53R const_8 N7 C3 N2 C1 180.000 0.0 1 +53R const_9 N9 C1 N2 C3 180.000 0.0 1 +53R sp2_sp2_2 C6 C1 N9 HN9 180.000 5.0 2 +53R const_10 C21 C22 C23 C24 0.000 0.0 1 +53R const_11 C22 C23 C24 C25 0.000 0.0 1 +53R const_12 C23 C24 C25 C20 0.000 0.0 1 +53R sp2_sp2_3 C19 C18 C25 C20 180.000 5.0 2 +53R const_13 C25 C18 C19 C14 180.000 0.0 1 +53R const_14 C16 C17 C18 C25 180.000 0.0 1 +53R const_15 C12 C14 C19 C18 180.000 0.0 1 +53R const_16 O17 C16 C17 C18 180.000 0.0 1 +53R sp2_sp2_4 C17 C16 O17 C2 180.000 5.0 2 +53R const_17 C14 C15 C16 O17 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -267,73 +322,100 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -53R chir_1 C12 C11 C14 C13 negative +53R chir_1 C12 C11 C14 C13 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -53R plan-1 C18 0.020 -53R plan-1 C20 0.020 -53R plan-1 C21 0.020 -53R plan-1 C22 0.020 -53R plan-1 C23 0.020 -53R plan-1 C24 0.020 -53R plan-1 C25 0.020 -53R plan-1 H20 0.020 -53R plan-1 H21 0.020 -53R plan-1 H22 0.020 -53R plan-1 H23 0.020 -53R plan-1 H24 0.020 -53R plan-2 C12 0.020 -53R plan-2 C14 0.020 -53R plan-2 C15 0.020 -53R plan-2 C16 0.020 -53R plan-2 C17 0.020 -53R plan-2 C18 0.020 -53R plan-2 C19 0.020 -53R plan-2 C25 0.020 -53R plan-2 H15 0.020 -53R plan-2 H17 0.020 -53R plan-2 H19 0.020 -53R plan-2 O17 0.020 -53R plan-3 C1 0.020 -53R plan-3 C10 0.020 -53R plan-3 C3 0.020 -53R plan-3 C5 0.020 -53R plan-3 C6 0.020 -53R plan-3 C8 0.020 -53R plan-3 N2 0.020 -53R plan-3 N4 0.020 -53R plan-3 N7 0.020 -53R plan-3 N9 0.020 -53R plan-4 C3 0.020 -53R plan-4 HN7 0.020 -53R plan-4 HN7A 0.020 -53R plan-4 N7 0.020 -53R plan-5 C1 0.020 -53R plan-5 HN9 0.020 -53R plan-5 HN9A 0.020 -53R plan-5 N9 0.020 +53R plan-1 C18 0.020 +53R plan-1 C20 0.020 +53R plan-1 C21 0.020 +53R plan-1 C22 0.020 +53R plan-1 C23 0.020 +53R plan-1 C24 0.020 +53R plan-1 C25 0.020 +53R plan-1 H20 0.020 +53R plan-1 H21 0.020 +53R plan-1 H22 0.020 +53R plan-1 H23 0.020 +53R plan-1 H24 0.020 +53R plan-2 C12 0.020 +53R plan-2 C14 0.020 +53R plan-2 C15 0.020 +53R plan-2 C16 0.020 +53R plan-2 C17 0.020 +53R plan-2 C18 0.020 +53R plan-2 C19 0.020 +53R plan-2 C25 0.020 +53R plan-2 H15 0.020 +53R plan-2 H17 0.020 +53R plan-2 H19 0.020 +53R plan-2 O17 0.020 +53R plan-3 C1 0.020 +53R plan-3 C10 0.020 +53R plan-3 C3 0.020 +53R plan-3 C5 0.020 +53R plan-3 C6 0.020 +53R plan-3 C8 0.020 +53R plan-3 N2 0.020 +53R plan-3 N4 0.020 +53R plan-3 N7 0.020 +53R plan-3 N9 0.020 +53R plan-4 C3 0.020 +53R plan-4 HN7 0.020 +53R plan-4 HN7A 0.020 +53R plan-4 N7 0.020 +53R plan-5 C1 0.020 +53R plan-5 HN9 0.020 +53R plan-5 HN9A 0.020 +53R plan-5 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +53R ring-1 C20 YES +53R ring-1 C21 YES +53R ring-1 C22 YES +53R ring-1 C23 YES +53R ring-1 C24 YES +53R ring-1 C25 YES +53R ring-2 C18 YES +53R ring-2 C19 YES +53R ring-2 C17 YES +53R ring-2 C16 YES +53R ring-2 C15 YES +53R ring-2 C14 YES +53R ring-3 C6 YES +53R ring-3 C5 YES +53R ring-3 N4 YES +53R ring-3 C3 YES +53R ring-3 N2 YES +53R ring-3 C1 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -53R SMILES ACDLabs 10.04 C(#CC(c2cc(c1ccccc1)cc(OC)c2)C)c3c(nc(nc3C)N)N -53R SMILES_CANONICAL CACTVS 3.341 COc1cc(cc(c1)c2ccccc2)[C@@H](C)C#Cc3c(C)nc(N)nc3N -53R SMILES CACTVS 3.341 COc1cc(cc(c1)c2ccccc2)[CH](C)C#Cc3c(C)nc(N)nc3N -53R SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(cc(c2)OC)c3ccccc3 -53R SMILES "OpenEye OEToolkits" 1.5.0 Cc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc(c2)OC)c3ccccc3 -53R InChI InChI 1.03 InChI=1S/C22H22N4O/c1-14(9-10-20-15(2)25-22(24)26-21(20)23)17-11-18(13-19(12-17)27-3)16-7-5-4-6-8-16/h4-8,11-14H,1-3H3,(H4,23,24,25,26)/t14-/m0/s1 -53R InChIKey InChI 1.03 JPENSYBRTSIYGO-AWEZNQCLSA-N +53R SMILES ACDLabs 10.04 "C(#CC(c2cc(c1ccccc1)cc(OC)c2)C)c3c(nc(nc3C)N)N" +53R SMILES_CANONICAL CACTVS 3.341 "COc1cc(cc(c1)c2ccccc2)[C@@H](C)C#Cc3c(C)nc(N)nc3N" +53R SMILES CACTVS 3.341 "COc1cc(cc(c1)c2ccccc2)[CH](C)C#Cc3c(C)nc(N)nc3N" +53R SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(cc(c2)OC)c3ccccc3" +53R SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc(c2)OC)c3ccccc3" +53R InChI InChI 1.03 "InChI=1S/C22H22N4O/c1-14(9-10-20-15(2)25-22(24)26-21(20)23)17-11-18(13-19(12-17)27-3)16-7-5-4-6-8-16/h4-8,11-14H,1-3H3,(H4,23,24,25,26)/t14-/m0/s1" +53R InChIKey InChI 1.03 JPENSYBRTSIYGO-AWEZNQCLSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -53R acedrg 243 "dictionary generator" -53R acedrg_database 11 "data source" -53R rdkit 2017.03.2 "Chemoinformatics tool" -53R refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +53R acedrg 326 "dictionary generator" +53R acedrg_database 12 "data source" +53R rdkit 2023.03.3 "Chemoinformatics tool" +53R servalcat 0.4.120 'optimization tool' diff --git a/5/53S.cif b/5/53S.cif index a03405474..5db007fb0 100644 --- a/5/53S.cif +++ b/5/53S.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,135 +7,194 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -53S 53S "5-[(3R)-3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine" NON-POLYMER 52 28 . -# +53S 53S "5-[(3R)-3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine" NON-POLYMER 52 28 . + data_comp_53S -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -53S C6 C CR6 0 14.532 -8.438 -3.062 -53S C5 C CR6 0 14.076 -9.102 -4.196 -53S C2 C CH3 0 14.398 -0.348 -5.261 -53S C20 C CR16 0 9.549 -5.405 -6.410 -53S C21 C CR16 0 8.797 -6.084 -7.359 -53S C22 C CR6 0 9.174 -6.108 -8.694 -53S C26 C CH3 0 8.354 -6.847 -9.720 -53S C23 C CR16 0 10.331 -5.429 -9.052 -53S C24 C CR16 0 11.088 -4.747 -8.109 -53S C25 C CR6 0 10.711 -4.720 -6.767 -53S C18 C CR6 0 11.518 -3.995 -5.752 -53S C19 C CR16 0 11.915 -4.626 -4.569 -53S C17 C CR16 0 11.895 -2.661 -5.963 -53S C16 C CR6 0 12.653 -1.988 -5.011 -53S O17 O O2 0 13.011 -0.676 -5.232 -53S C15 C CR16 0 13.032 -2.636 -3.841 -53S C14 C CR6 0 12.676 -3.964 -3.607 -53S C12 C CH1 0 13.098 -4.665 -2.320 -53S C13 C CH3 0 11.958 -4.792 -1.333 -53S C11 C CSP 0 13.686 -5.994 -2.560 -53S C10 C CSP 0 14.108 -7.091 -2.775 -53S C8 C CH3 0 13.135 -8.479 -5.183 -53S N4 N NRD6 0 14.480 -10.359 -4.447 -53S C3 C CR6 0 15.332 -10.956 -3.576 -53S N7 N NH2 0 15.719 -12.204 -3.845 -53S N2 N NRD6 0 15.817 -10.382 -2.457 -53S C1 C CR6 0 15.431 -9.127 -2.180 -53S N9 N NH2 0 15.917 -8.560 -1.064 -53S H2 H H 0 14.870 -0.977 -5.831 -53S H2A H H 0 14.759 -0.391 -4.361 -53S H2B H H 0 14.509 0.551 -5.611 -53S H20 H H 0 9.269 -5.405 -5.509 -53S H21 H H 0 8.015 -6.538 -7.093 -53S H26 H H 0 8.575 -6.524 -10.609 -53S H26A H H 0 7.410 -6.699 -9.549 -53S H26B H H 0 8.546 -7.798 -9.666 -53S H23 H H 0 10.606 -5.432 -9.954 -53S H24 H H 0 11.869 -4.295 -8.381 -53S H19 H H 0 11.662 -5.523 -4.423 -53S H17 H H 0 11.635 -2.218 -6.757 -53S H15 H H 0 13.546 -2.174 -3.197 -53S H12 H H 0 13.814 -4.118 -1.900 -53S H13 H H 0 12.279 -5.215 -0.517 -53S H13A H H 0 11.250 -5.335 -1.721 -53S H13B H H 0 11.609 -3.908 -1.123 -53S H8 H H 0 12.944 -9.108 -5.898 -53S H8A H H 0 13.540 -7.680 -5.557 -53S H8B H H 0 12.307 -8.241 -4.735 -53S HN7 H H 0 16.569 -12.416 -3.798 -53S HN7A H H 0 15.123 -12.807 -4.068 -53S HN9 H H 0 16.784 -8.477 -0.958 -53S HN9A H H 0 15.366 -8.273 -0.444 +53S C6 C6 C CR6 0 3.821 0.136 1.924 +53S C5 C5 C CR6 0 4.386 0.199 3.200 +53S C2 C2 C CH3 0 1.466 -1.919 -3.799 +53S C20 C20 C CR16 0 -4.565 0.316 -2.564 +53S C21 C21 C CR16 0 -5.793 0.946 -2.669 +53S C22 C22 C CR6 0 -6.243 1.821 -1.699 +53S C26 C26 C CH3 0 -7.578 2.517 -1.828 +53S C23 C23 C CR16 0 -5.423 2.041 -0.610 +53S C24 C24 C CR16 0 -4.195 1.412 -0.487 +53S C25 C25 C CR6 0 -3.738 0.497 -1.447 +53S C18 C18 C CR6 0 -2.384 -0.174 -1.336 +53S C19 C19 C CR16 0 -1.798 -0.437 -0.091 +53S C17 C17 C CR16 0 -1.618 -0.474 -2.473 +53S C16 C16 C CR6 0 -0.366 -1.068 -2.371 +53S O17 O17 O O 0 0.187 -1.297 -3.639 +53S C15 C15 C CR16 0 0.168 -1.345 -1.118 +53S C14 C14 C CR6 0 -0.549 -1.037 0.036 +53S C12 C12 C CH1 0 0.022 -1.337 1.421 +53S C13 C13 C CH3 0 -0.005 -2.824 1.792 +53S C11 C11 C CSP 0 1.386 -0.807 1.606 +53S C10 C10 C CSP 0 2.490 -0.379 1.751 +53S C8 C8 C CH3 0 3.670 -0.255 4.441 +53S N4 N4 N N20 0 5.627 0.679 3.369 +53S C3 C3 C CR6 0 6.292 1.093 2.267 +53S N7 N7 N NH2 0 7.542 1.575 2.447 +53S N2 N2 N N20 0 5.829 1.071 1.005 +53S C1 C1 C CR6 0 4.590 0.595 0.810 +53S N9 N9 N NH2 0 4.141 0.579 -0.455 +53S H2 H2 H H 0 2.146 -1.379 -3.364 +53S H2A H2A H H 0 1.671 -1.997 -4.745 +53S H2B H2B H H 0 1.449 -2.804 -3.398 +53S H20 H20 H H 0 -4.306 -0.287 -3.242 +53S H21 H21 H H 0 -6.335 0.779 -3.424 +53S H26 H26 H H 0 -7.959 2.666 -0.945 +53S H26A H26A H H 0 -8.188 1.968 -2.350 +53S H26B H26B H H 0 -7.457 3.373 -2.273 +53S H23 H23 H H 0 -5.706 2.635 0.067 +53S H24 H24 H H 0 -3.670 1.590 0.275 +53S H19 H19 H H 0 -2.284 -0.245 0.692 +53S H17 H17 H H 0 -1.966 -0.293 -3.334 +53S H15 H15 H H 0 1.019 -1.747 -1.040 +53S H12 H12 H H 0 -0.527 -0.853 2.090 +53S H13 H13 H H 0 0.261 -2.932 2.721 +53S H13A H13A H H 0 0.611 -3.313 1.219 +53S H13B H13B H H 0 -0.906 -3.172 1.670 +53S H8 H8 H H 0 4.271 -0.210 5.202 +53S H8A H8A H H 0 3.375 -1.171 4.330 +53S H8B H8B H H 0 2.903 0.316 4.600 +53S HN7 HN7 H H 0 8.013 1.856 1.761 +53S HN7A HN7A H H 0 7.891 1.611 3.252 +53S HN9 HN9 H H 0 4.653 0.872 -1.103 +53S HN9A HN9A H H 0 3.345 0.282 -0.657 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +53S C6 C[6a](C[6a]N[6a]C)(C[6a]N[6a]N)(CC){1|C<3>} +53S C5 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CH3){1|N<2>,2|N<3>} +53S C2 C(OC[6a])(H)3 +53S C20 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +53S C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +53S C22 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,2|H<1>} +53S C26 C(C[6a]C[6a]2)(H)3 +53S C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +53S C24 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +53S C25 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +53S C18 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>} +53S C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +53S C17 C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(H){2|H<1>,3|C<3>} +53S C16 C[6a](C[6a]C[6a]H)2(OC){1|C<4>,2|C<3>} +53S O17 O(C[6a]C[6a]2)(CH3) +53S C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +53S C14 C[6a](C[6a]C[6a]H)2(CCCH){1|O<2>,2|C<3>} +53S C12 C(C[6a]C[6a]2)(CH3)(CC)(H) +53S C13 C(CC[6a]CH)(H)3 +53S C11 C(CC[6a]CH)(CC[6a]) +53S C10 C(C[6a]C[6a]2)(CC) +53S C8 C(C[6a]C[6a]N[6a])(H)3 +53S N4 N[6a](C[6a]C[6a]C)(C[6a]N[6a]N){1|C<2>,1|C<3>} +53S C3 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|C<4>,1|N<3>} +53S N7 N(C[6a]N[6a]2)(H)2 +53S N2 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +53S C1 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<4>,1|N<2>,1|N<3>} +53S N9 N(C[6a]C[6a]N[6a])(H)2 +53S H2 H(CHHO) +53S H2A H(CHHO) +53S H2B H(CHHO) +53S H20 H(C[6a]C[6a]2) +53S H21 H(C[6a]C[6a]2) +53S H26 H(CC[6a]HH) +53S H26A H(CC[6a]HH) +53S H26B H(CC[6a]HH) +53S H23 H(C[6a]C[6a]2) +53S H24 H(C[6a]C[6a]2) +53S H19 H(C[6a]C[6a]2) +53S H17 H(C[6a]C[6a]2) +53S H15 H(C[6a]C[6a]2) +53S H12 H(CC[6a]CC) +53S H13 H(CCHH) +53S H13A H(CCHH) +53S H13B H(CCHH) +53S H8 H(CC[6a]HH) +53S H8A H(CC[6a]HH) +53S H8B H(CC[6a]HH) +53S HN7 H(NC[6a]H) +53S HN7A H(NC[6a]H) +53S HN9 H(NC[6a]H) +53S HN9A H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -53S C6 C5 DOUBLE y 1.376 0.0200 1.376 0.0200 -53S C6 C10 SINGLE n 1.439 0.0120 1.439 0.0120 -53S C6 C1 SINGLE y 1.433 0.0100 1.433 0.0100 -53S C5 C8 SINGLE n 1.497 0.0100 1.497 0.0100 -53S C5 N4 SINGLE y 1.339 0.0100 1.339 0.0100 -53S C2 O17 SINGLE n 1.424 0.0117 1.424 0.0117 -53S C20 C21 DOUBLE y 1.385 0.0100 1.385 0.0100 -53S C20 C25 SINGLE y 1.391 0.0104 1.391 0.0104 -53S C21 C22 SINGLE y 1.383 0.0109 1.383 0.0109 -53S C22 C26 SINGLE n 1.507 0.0176 1.507 0.0176 -53S C22 C23 DOUBLE y 1.383 0.0109 1.383 0.0109 -53S C23 C24 SINGLE y 1.385 0.0100 1.385 0.0100 -53S C24 C25 DOUBLE y 1.391 0.0104 1.391 0.0104 -53S C25 C18 SINGLE n 1.486 0.0100 1.486 0.0100 -53S C18 C19 DOUBLE y 1.395 0.0100 1.395 0.0100 -53S C18 C17 SINGLE y 1.398 0.0100 1.398 0.0100 -53S C19 C14 SINGLE y 1.390 0.0100 1.390 0.0100 -53S C17 C16 DOUBLE y 1.387 0.0100 1.387 0.0100 -53S C16 O17 SINGLE n 1.375 0.0133 1.375 0.0133 -53S C16 C15 SINGLE y 1.386 0.0100 1.386 0.0100 -53S C15 C14 DOUBLE y 1.390 0.0100 1.390 0.0100 -53S C14 C12 SINGLE n 1.523 0.0100 1.523 0.0100 -53S C12 C13 SINGLE n 1.514 0.0110 1.514 0.0110 -53S C12 C11 SINGLE n 1.472 0.0100 1.472 0.0100 -53S C11 C10 TRIPLE n 1.195 0.0100 1.195 0.0100 -53S N4 C3 DOUBLE y 1.350 0.0100 1.350 0.0100 -53S C3 N7 SINGLE n 1.334 0.0100 1.334 0.0100 -53S C3 N2 SINGLE y 1.342 0.0100 1.342 0.0100 -53S N2 C1 DOUBLE y 1.339 0.0100 1.339 0.0100 -53S C1 N9 SINGLE n 1.343 0.0100 1.343 0.0100 -53S C2 H2 SINGLE n 1.089 0.0100 0.971 0.0157 -53S C2 H2A SINGLE n 1.089 0.0100 0.971 0.0157 -53S C2 H2B SINGLE n 1.089 0.0100 0.971 0.0157 -53S C20 H20 SINGLE n 1.082 0.0130 0.943 0.0170 -53S C21 H21 SINGLE n 1.082 0.0130 0.943 0.0173 -53S C26 H26 SINGLE n 1.089 0.0100 0.971 0.0135 -53S C26 H26A SINGLE n 1.089 0.0100 0.971 0.0135 -53S C26 H26B SINGLE n 1.089 0.0100 0.971 0.0135 -53S C23 H23 SINGLE n 1.082 0.0130 0.943 0.0173 -53S C24 H24 SINGLE n 1.082 0.0130 0.943 0.0170 -53S C19 H19 SINGLE n 1.082 0.0130 0.944 0.0200 -53S C17 H17 SINGLE n 1.082 0.0130 0.946 0.0100 -53S C15 H15 SINGLE n 1.082 0.0130 0.945 0.0164 -53S C12 H12 SINGLE n 1.089 0.0100 0.994 0.0200 -53S C13 H13 SINGLE n 1.089 0.0100 0.973 0.0148 -53S C13 H13A SINGLE n 1.089 0.0100 0.973 0.0148 -53S C13 H13B SINGLE n 1.089 0.0100 0.973 0.0148 -53S C8 H8 SINGLE n 1.089 0.0100 0.971 0.0138 -53S C8 H8A SINGLE n 1.089 0.0100 0.971 0.0138 -53S C8 H8B SINGLE n 1.089 0.0100 0.971 0.0138 -53S N7 HN7 SINGLE n 1.016 0.0100 0.877 0.0200 -53S N7 HN7A SINGLE n 1.016 0.0100 0.877 0.0200 -53S N9 HN9 SINGLE n 1.016 0.0100 0.877 0.0200 -53S N9 HN9A SINGLE n 1.016 0.0100 0.877 0.0200 +53S C6 C5 DOUBLE y 1.397 0.0112 1.397 0.0112 +53S C6 C10 SINGLE n 1.437 0.0100 1.437 0.0100 +53S C6 C1 SINGLE y 1.426 0.0115 1.426 0.0115 +53S C5 C8 SINGLE n 1.502 0.0100 1.502 0.0100 +53S C5 N4 SINGLE y 1.341 0.0100 1.341 0.0100 +53S C2 O17 SINGLE n 1.424 0.0142 1.424 0.0142 +53S C20 C21 DOUBLE y 1.385 0.0100 1.385 0.0100 +53S C20 C25 SINGLE y 1.393 0.0121 1.393 0.0121 +53S C21 C22 SINGLE y 1.383 0.0132 1.383 0.0132 +53S C22 C26 SINGLE n 1.505 0.0200 1.505 0.0200 +53S C22 C23 DOUBLE y 1.383 0.0132 1.383 0.0132 +53S C23 C24 SINGLE y 1.385 0.0100 1.385 0.0100 +53S C24 C25 DOUBLE y 1.393 0.0121 1.393 0.0121 +53S C25 C18 SINGLE n 1.486 0.0138 1.486 0.0138 +53S C18 C19 DOUBLE y 1.396 0.0100 1.396 0.0100 +53S C18 C17 SINGLE y 1.398 0.0100 1.398 0.0100 +53S C19 C14 SINGLE y 1.391 0.0100 1.391 0.0100 +53S C17 C16 DOUBLE y 1.389 0.0100 1.389 0.0100 +53S C16 O17 SINGLE n 1.377 0.0177 1.377 0.0177 +53S C16 C15 SINGLE y 1.384 0.0108 1.384 0.0108 +53S C15 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 +53S C14 C12 SINGLE n 1.521 0.0100 1.521 0.0100 +53S C12 C13 SINGLE n 1.531 0.0110 1.531 0.0110 +53S C12 C11 SINGLE n 1.473 0.0100 1.473 0.0100 +53S C11 C10 TRIPLE n 1.193 0.0100 1.193 0.0100 +53S N4 C3 DOUBLE y 1.350 0.0100 1.350 0.0100 +53S C3 N7 SINGLE n 1.350 0.0100 1.350 0.0100 +53S C3 N2 SINGLE y 1.343 0.0100 1.343 0.0100 +53S N2 C1 DOUBLE y 1.340 0.0100 1.340 0.0100 +53S C1 N9 SINGLE n 1.340 0.0100 1.340 0.0100 +53S C2 H2 SINGLE n 1.092 0.0100 0.971 0.0159 +53S C2 H2A SINGLE n 1.092 0.0100 0.971 0.0159 +53S C2 H2B SINGLE n 1.092 0.0100 0.971 0.0159 +53S C20 H20 SINGLE n 1.085 0.0150 0.944 0.0150 +53S C21 H21 SINGLE n 1.085 0.0150 0.944 0.0143 +53S C26 H26 SINGLE n 1.092 0.0100 0.972 0.0144 +53S C26 H26A SINGLE n 1.092 0.0100 0.972 0.0144 +53S C26 H26B SINGLE n 1.092 0.0100 0.972 0.0144 +53S C23 H23 SINGLE n 1.085 0.0150 0.944 0.0143 +53S C24 H24 SINGLE n 1.085 0.0150 0.944 0.0150 +53S C19 H19 SINGLE n 1.085 0.0150 0.943 0.0173 +53S C17 H17 SINGLE n 1.085 0.0150 0.946 0.0105 +53S C15 H15 SINGLE n 1.085 0.0150 0.945 0.0144 +53S C12 H12 SINGLE n 1.092 0.0100 0.990 0.0200 +53S C13 H13 SINGLE n 1.092 0.0100 0.973 0.0153 +53S C13 H13A SINGLE n 1.092 0.0100 0.973 0.0153 +53S C13 H13B SINGLE n 1.092 0.0100 0.973 0.0153 +53S C8 H8 SINGLE n 1.092 0.0100 0.969 0.0191 +53S C8 H8A SINGLE n 1.092 0.0100 0.969 0.0191 +53S C8 H8B SINGLE n 1.092 0.0100 0.969 0.0191 +53S N7 HN7 SINGLE n 1.013 0.0120 0.877 0.0200 +53S N7 HN7A SINGLE n 1.013 0.0120 0.877 0.0200 +53S N9 HN9 SINGLE n 1.013 0.0120 0.875 0.0200 +53S N9 HN9A SINGLE n 1.013 0.0120 0.875 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -144,95 +202,96 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -53S C5 C6 C10 120.054 1.50 -53S C5 C6 C1 119.892 1.50 -53S C10 C6 C1 120.054 1.50 -53S C6 C5 C8 122.500 2.46 -53S C6 C5 N4 120.348 1.50 -53S C8 C5 N4 117.152 1.50 -53S O17 C2 H2 109.428 1.50 -53S O17 C2 H2A 109.428 1.50 -53S O17 C2 H2B 109.428 1.50 -53S H2 C2 H2A 109.509 1.50 -53S H2 C2 H2B 109.509 1.50 -53S H2A C2 H2B 109.509 1.50 -53S C21 C20 C25 121.090 1.50 -53S C21 C20 H20 119.448 1.50 -53S C25 C20 H20 119.463 1.50 -53S C20 C21 C22 121.233 1.50 -53S C20 C21 H21 119.472 1.50 -53S C22 C21 H21 119.295 1.50 -53S C21 C22 C26 121.117 1.50 -53S C21 C22 C23 117.766 1.50 -53S C26 C22 C23 121.117 1.50 -53S C22 C26 H26 109.567 1.50 -53S C22 C26 H26A 109.567 1.50 -53S C22 C26 H26B 109.567 1.50 -53S H26 C26 H26A 109.348 1.50 -53S H26 C26 H26B 109.348 1.50 -53S H26A C26 H26B 109.348 1.50 -53S C22 C23 C24 121.233 1.50 -53S C22 C23 H23 119.295 1.50 -53S C24 C23 H23 119.472 1.50 -53S C23 C24 C25 121.090 1.50 -53S C23 C24 H24 119.448 1.50 -53S C25 C24 H24 119.463 1.50 -53S C20 C25 C24 117.588 1.50 -53S C20 C25 C18 121.206 1.50 -53S C24 C25 C18 121.206 1.50 -53S C25 C18 C19 121.043 1.50 -53S C25 C18 C17 120.349 1.50 -53S C19 C18 C17 118.600 1.50 -53S C18 C19 C14 121.696 1.50 -53S C18 C19 H19 119.109 1.50 -53S C14 C19 H19 119.195 1.50 -53S C18 C17 C16 120.019 1.50 -53S C18 C17 H17 120.048 1.50 -53S C16 C17 H17 119.929 1.50 -53S C17 C16 O17 120.207 3.00 -53S C17 C16 C15 119.855 1.50 -53S O17 C16 C15 119.938 3.00 -53S C2 O17 C16 117.529 1.50 -53S C16 C15 C14 121.011 1.50 -53S C16 C15 H15 119.662 1.50 -53S C14 C15 H15 119.327 1.50 -53S C19 C14 C15 118.823 1.50 -53S C19 C14 C12 120.589 1.50 -53S C15 C14 C12 120.589 1.50 -53S C14 C12 C13 112.933 2.00 -53S C14 C12 C11 112.145 2.00 -53S C14 C12 H12 107.683 1.50 -53S C13 C12 C11 110.326 2.62 -53S C13 C12 H12 108.681 1.50 -53S C11 C12 H12 106.629 1.50 -53S C12 C13 H13 109.528 1.50 -53S C12 C13 H13A 109.528 1.50 -53S C12 C13 H13B 109.528 1.50 -53S H13 C13 H13A 109.411 1.50 -53S H13 C13 H13B 109.411 1.50 -53S H13A C13 H13B 109.411 1.50 -53S C12 C11 C10 180.000 3.00 -53S C6 C10 C11 176.822 1.59 -53S C5 C8 H8 109.472 1.50 -53S C5 C8 H8A 109.472 1.50 -53S C5 C8 H8B 109.472 1.50 -53S H8 C8 H8A 109.339 1.66 -53S H8 C8 H8B 109.339 1.66 -53S H8A C8 H8B 109.339 1.66 -53S C5 N4 C3 117.291 1.50 -53S N4 C3 N7 118.051 1.50 -53S N4 C3 N2 124.155 1.50 -53S N7 C3 N2 117.794 1.50 -53S C3 N7 HN7 119.826 1.50 -53S C3 N7 HN7A 119.826 1.50 -53S HN7 N7 HN7A 120.348 1.96 -53S C3 N2 C1 117.338 1.50 -53S C6 C1 N2 120.975 1.50 -53S C6 C1 N9 121.629 1.50 -53S N2 C1 N9 117.395 1.55 -53S C1 N9 HN9 119.860 1.50 -53S C1 N9 HN9A 119.860 1.50 -53S HN9 N9 HN9A 120.280 1.85 +53S C5 C6 C10 120.153 2.34 +53S C5 C6 C1 119.549 2.35 +53S C10 C6 C1 120.298 1.50 +53S C6 C5 C8 123.230 1.50 +53S C6 C5 N4 120.490 1.50 +53S C8 C5 N4 116.280 1.50 +53S O17 C2 H2 109.437 1.50 +53S O17 C2 H2A 109.437 1.50 +53S O17 C2 H2B 109.437 1.50 +53S H2 C2 H2A 109.501 1.55 +53S H2 C2 H2B 109.501 1.55 +53S H2A C2 H2B 109.501 1.55 +53S C21 C20 C25 121.032 1.50 +53S C21 C20 H20 119.473 1.50 +53S C25 C20 H20 119.495 1.50 +53S C20 C21 C22 121.237 1.50 +53S C20 C21 H21 119.472 1.50 +53S C22 C21 H21 119.291 1.50 +53S C21 C22 C26 121.080 1.75 +53S C21 C22 C23 117.839 1.50 +53S C26 C22 C23 121.080 1.75 +53S C22 C26 H26 109.565 1.50 +53S C22 C26 H26A 109.565 1.50 +53S C22 C26 H26B 109.565 1.50 +53S H26 C26 H26A 109.334 1.91 +53S H26 C26 H26B 109.334 1.91 +53S H26A C26 H26B 109.334 1.91 +53S C22 C23 C24 121.237 1.50 +53S C22 C23 H23 119.291 1.50 +53S C24 C23 H23 119.472 1.50 +53S C23 C24 C25 121.032 1.50 +53S C23 C24 H24 119.473 1.50 +53S C25 C24 H24 119.495 1.50 +53S C20 C25 C24 117.623 1.50 +53S C20 C25 C18 121.188 1.50 +53S C24 C25 C18 121.188 1.50 +53S C25 C18 C19 121.021 1.50 +53S C25 C18 C17 120.132 3.00 +53S C19 C18 C17 118.847 1.70 +53S C18 C19 C14 121.759 1.50 +53S C18 C19 H19 119.090 1.50 +53S C14 C19 H19 119.151 1.50 +53S C18 C17 C16 120.238 1.50 +53S C18 C17 H17 119.899 1.50 +53S C16 C17 H17 119.863 1.50 +53S C17 C16 O17 119.741 3.00 +53S C17 C16 C15 120.175 1.50 +53S O17 C16 C15 120.083 3.00 +53S C2 O17 C16 117.513 1.50 +53S C16 C15 C14 120.001 1.50 +53S C16 C15 H15 120.072 1.50 +53S C14 C15 H15 119.927 1.50 +53S C19 C14 C15 118.980 1.50 +53S C19 C14 C12 120.510 1.87 +53S C15 C14 C12 120.510 1.87 +53S C14 C12 C13 112.514 3.00 +53S C14 C12 C11 111.872 2.00 +53S C14 C12 H12 107.612 2.01 +53S C13 C12 C11 110.534 3.00 +53S C13 C12 H12 108.549 2.04 +53S C11 C12 H12 107.505 3.00 +53S C12 C13 H13 109.481 1.50 +53S C12 C13 H13A 109.481 1.50 +53S C12 C13 H13B 109.481 1.50 +53S H13 C13 H13A 109.394 1.50 +53S H13 C13 H13B 109.394 1.50 +53S H13A C13 H13B 109.394 1.50 +53S C12 C11 C10 180.000 3.00 +53S C6 C10 C11 180.000 3.00 +53S C5 C8 H8 109.472 1.50 +53S C5 C8 H8A 109.472 1.50 +53S C5 C8 H8B 109.472 1.50 +53S H8 C8 H8A 109.327 3.00 +53S H8 C8 H8B 109.327 3.00 +53S H8A C8 H8B 109.327 3.00 +53S C5 N4 C3 116.811 1.50 +53S N4 C3 N7 117.248 1.50 +53S N4 C3 N2 125.941 1.50 +53S N7 C3 N2 116.812 1.50 +53S C3 N7 HN7 119.879 3.00 +53S C3 N7 HN7A 119.879 3.00 +53S HN7 N7 HN7A 120.242 3.00 +53S C3 N2 C1 116.740 1.50 +53S C6 C1 N2 120.470 1.50 +53S C6 C1 N9 122.435 1.50 +53S N2 C1 N9 117.095 1.50 +53S C1 N9 HN9 119.897 3.00 +53S C1 N9 HN9A 119.897 3.00 +53S HN9 N9 HN9A 120.206 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -243,35 +302,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -53S const_24 C8 C5 C6 C10 0.000 10.0 2 -53S other_tor_1 C11 C10 C6 C5 90.000 10.0 1 -53S const_56 N9 C1 C6 C10 0.000 10.0 2 -53S const_sp2_sp2_3 C25 C18 C19 C14 180.000 5.0 2 -53S const_62 C16 C17 C18 C25 180.000 10.0 2 -53S const_sp2_sp2_7 C12 C14 C19 C18 180.000 5.0 2 -53S const_19 O17 C16 C17 C18 180.000 10.0 2 -53S sp2_sp2_5 C17 C16 O17 C2 180.000 5.0 2 -53S const_14 C14 C15 C16 O17 180.000 10.0 2 -53S const_11 C12 C14 C15 C16 180.000 10.0 2 -53S sp2_sp3_13 C19 C14 C12 C13 150.000 10.0 6 -53S sp3_sp3_8 C11 C12 C13 H13 60.000 10.0 3 -53S other_tor_3 C6 C10 C11 C12 180.000 10.0 1 -53S sp2_sp3_1 C6 C5 C8 H8 150.000 10.0 6 -53S const_26 C8 C5 N4 C3 180.000 10.0 2 -53S const_28 N7 C3 N4 C5 180.000 10.0 2 -53S sp2_sp2_7 N4 C3 N7 HN7 180.000 5.0 2 -53S const_30 N7 C3 N2 C1 180.000 10.0 2 -53S const_32 N9 C1 N2 C3 180.000 10.0 2 -53S sp2_sp2_11 C6 C1 N9 HN9 180.000 5.0 2 -53S sp3_sp3_2 H2 C2 O17 C16 -60.000 10.0 3 -53S const_33 C25 C20 C21 C22 0.000 10.0 2 -53S const_57 C21 C20 C25 C24 0.000 10.0 2 -53S const_38 C20 C21 C22 C26 180.000 10.0 2 -53S sp2_sp3_7 C21 C22 C26 H26 150.000 10.0 6 -53S const_43 C26 C22 C23 C24 180.000 10.0 2 -53S const_45 C22 C23 C24 C25 0.000 10.0 2 -53S const_49 C23 C24 C25 C20 0.000 10.0 2 -53S sp2_sp2_1 C19 C18 C25 C20 180.000 5.0 2 +53S const_0 C8 C5 C6 C10 0.000 0.0 1 +53S const_1 N9 C1 C6 C10 0.000 0.0 1 +53S const_2 C25 C18 C19 C14 180.000 0.0 1 +53S const_3 C16 C17 C18 C25 180.000 0.0 1 +53S const_4 C12 C14 C19 C18 180.000 0.0 1 +53S const_5 O17 C16 C17 C18 180.000 0.0 1 +53S sp2_sp2_1 C17 C16 O17 C2 180.000 5.0 2 +53S const_6 C14 C15 C16 O17 180.000 0.0 1 +53S const_7 C12 C14 C15 C16 180.000 0.0 1 +53S sp2_sp3_1 C19 C14 C12 C13 150.000 20.0 6 +53S sp3_sp3_1 C11 C12 C13 H13 60.000 10.0 3 +53S sp2_sp3_2 C6 C5 C8 H8 150.000 20.0 6 +53S const_8 C8 C5 N4 C3 180.000 0.0 1 +53S const_9 N7 C3 N4 C5 180.000 0.0 1 +53S sp2_sp2_2 N4 C3 N7 HN7 180.000 5.0 2 +53S const_10 N7 C3 N2 C1 180.000 0.0 1 +53S const_11 N9 C1 N2 C3 180.000 0.0 1 +53S sp2_sp2_3 C6 C1 N9 HN9 180.000 5.0 2 +53S sp2_sp3_3 H2 C2 O17 C16 -60.000 20.0 3 +53S const_12 C25 C20 C21 C22 0.000 0.0 1 +53S const_13 C21 C20 C25 C24 0.000 0.0 1 +53S const_14 C20 C21 C22 C26 180.000 0.0 1 +53S sp2_sp3_4 C21 C22 C26 H26 150.000 20.0 6 +53S const_15 C26 C22 C23 C24 180.000 0.0 1 +53S const_16 C22 C23 C24 C25 0.000 0.0 1 +53S const_17 C23 C24 C25 C20 0.000 0.0 1 +53S sp2_sp2_4 C19 C18 C25 C20 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -280,73 +338,100 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -53S chir_1 C12 C11 C14 C13 negative +53S chir_1 C12 C11 C14 C13 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -53S plan-1 C1 0.020 -53S plan-1 C10 0.020 -53S plan-1 C3 0.020 -53S plan-1 C5 0.020 -53S plan-1 C6 0.020 -53S plan-1 C8 0.020 -53S plan-1 N2 0.020 -53S plan-1 N4 0.020 -53S plan-1 N7 0.020 -53S plan-1 N9 0.020 -53S plan-2 C12 0.020 -53S plan-2 C14 0.020 -53S plan-2 C15 0.020 -53S plan-2 C16 0.020 -53S plan-2 C17 0.020 -53S plan-2 C18 0.020 -53S plan-2 C19 0.020 -53S plan-2 C25 0.020 -53S plan-2 H15 0.020 -53S plan-2 H17 0.020 -53S plan-2 H19 0.020 -53S plan-2 O17 0.020 -53S plan-3 C18 0.020 -53S plan-3 C20 0.020 -53S plan-3 C21 0.020 -53S plan-3 C22 0.020 -53S plan-3 C23 0.020 -53S plan-3 C24 0.020 -53S plan-3 C25 0.020 -53S plan-3 C26 0.020 -53S plan-3 H20 0.020 -53S plan-3 H21 0.020 -53S plan-3 H23 0.020 -53S plan-3 H24 0.020 -53S plan-4 C3 0.020 -53S plan-4 HN7 0.020 -53S plan-4 HN7A 0.020 -53S plan-4 N7 0.020 -53S plan-5 C1 0.020 -53S plan-5 HN9 0.020 -53S plan-5 HN9A 0.020 -53S plan-5 N9 0.020 +53S plan-1 C1 0.020 +53S plan-1 C10 0.020 +53S plan-1 C3 0.020 +53S plan-1 C5 0.020 +53S plan-1 C6 0.020 +53S plan-1 C8 0.020 +53S plan-1 N2 0.020 +53S plan-1 N4 0.020 +53S plan-1 N7 0.020 +53S plan-1 N9 0.020 +53S plan-2 C12 0.020 +53S plan-2 C14 0.020 +53S plan-2 C15 0.020 +53S plan-2 C16 0.020 +53S plan-2 C17 0.020 +53S plan-2 C18 0.020 +53S plan-2 C19 0.020 +53S plan-2 C25 0.020 +53S plan-2 H15 0.020 +53S plan-2 H17 0.020 +53S plan-2 H19 0.020 +53S plan-2 O17 0.020 +53S plan-3 C18 0.020 +53S plan-3 C20 0.020 +53S plan-3 C21 0.020 +53S plan-3 C22 0.020 +53S plan-3 C23 0.020 +53S plan-3 C24 0.020 +53S plan-3 C25 0.020 +53S plan-3 C26 0.020 +53S plan-3 H20 0.020 +53S plan-3 H21 0.020 +53S plan-3 H23 0.020 +53S plan-3 H24 0.020 +53S plan-4 C3 0.020 +53S plan-4 HN7 0.020 +53S plan-4 HN7A 0.020 +53S plan-4 N7 0.020 +53S plan-5 C1 0.020 +53S plan-5 HN9 0.020 +53S plan-5 HN9A 0.020 +53S plan-5 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +53S ring-1 C6 YES +53S ring-1 C5 YES +53S ring-1 N4 YES +53S ring-1 C3 YES +53S ring-1 N2 YES +53S ring-1 C1 YES +53S ring-2 C18 YES +53S ring-2 C19 YES +53S ring-2 C17 YES +53S ring-2 C16 YES +53S ring-2 C15 YES +53S ring-2 C14 YES +53S ring-3 C20 YES +53S ring-3 C21 YES +53S ring-3 C22 YES +53S ring-3 C23 YES +53S ring-3 C24 YES +53S ring-3 C25 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -53S SMILES ACDLabs 10.04 C(#CC(c2cc(c1ccc(cc1)C)cc(OC)c2)C)c3c(nc(nc3C)N)N -53S SMILES_CANONICAL CACTVS 3.341 COc1cc(cc(c1)c2ccc(C)cc2)[C@@H](C)C#Cc3c(C)nc(N)nc3N -53S SMILES CACTVS 3.341 COc1cc(cc(c1)c2ccc(C)cc2)[CH](C)C#Cc3c(C)nc(N)nc3N -53S SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1)c2cc(cc(c2)OC)[C@@H](C)C#Cc3c(nc(nc3N)N)C -53S SMILES "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1)c2cc(cc(c2)OC)C(C)C#Cc3c(nc(nc3N)N)C -53S InChI InChI 1.03 InChI=1S/C23H24N4O/c1-14-5-8-17(9-6-14)19-11-18(12-20(13-19)28-4)15(2)7-10-21-16(3)26-23(25)27-22(21)24/h5-6,8-9,11-13,15H,1-4H3,(H4,24,25,26,27)/t15-/m0/s1 -53S InChIKey InChI 1.03 QVXYJVHNRPNRJL-HNNXBMFYSA-N +53S SMILES ACDLabs 10.04 "C(#CC(c2cc(c1ccc(cc1)C)cc(OC)c2)C)c3c(nc(nc3C)N)N" +53S SMILES_CANONICAL CACTVS 3.341 "COc1cc(cc(c1)c2ccc(C)cc2)[C@@H](C)C#Cc3c(C)nc(N)nc3N" +53S SMILES CACTVS 3.341 "COc1cc(cc(c1)c2ccc(C)cc2)[CH](C)C#Cc3c(C)nc(N)nc3N" +53S SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1)c2cc(cc(c2)OC)[C@@H](C)C#Cc3c(nc(nc3N)N)C" +53S SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1)c2cc(cc(c2)OC)C(C)C#Cc3c(nc(nc3N)N)C" +53S InChI InChI 1.03 "InChI=1S/C23H24N4O/c1-14-5-8-17(9-6-14)19-11-18(12-20(13-19)28-4)15(2)7-10-21-16(3)26-23(25)27-22(21)24/h5-6,8-9,11-13,15H,1-4H3,(H4,24,25,26,27)/t15-/m0/s1" +53S InChIKey InChI 1.03 QVXYJVHNRPNRJL-HNNXBMFYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -53S acedrg 243 "dictionary generator" -53S acedrg_database 11 "data source" -53S rdkit 2017.03.2 "Chemoinformatics tool" -53S refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +53S acedrg 326 "dictionary generator" +53S acedrg_database 12 "data source" +53S rdkit 2023.03.3 "Chemoinformatics tool" +53S servalcat 0.4.120 'optimization tool' diff --git a/5/53T.cif b/5/53T.cif index 2181d562c..a26b80734 100644 --- a/5/53T.cif +++ b/5/53T.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,141 +7,203 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -53T 53T "5-[(3R)-3-(5-methoxy-3',5'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine" NON-POLYMER 55 29 . -# +53T 53T "5-[(3R)-3-(5-methoxy-3',5'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine" NON-POLYMER 55 29 . + data_comp_53T -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -53T N2 N NRD6 0 16.167 -10.225 -2.294 -53T C8 C CH3 0 13.336 -8.405 -4.923 -53T C10 C CSP 0 14.288 -7.019 -2.507 -53T C11 C CSP 0 13.808 -5.955 -2.246 -53T C12 C CH1 0 13.166 -4.659 -1.972 -53T C13 C CH3 0 12.047 -4.855 -0.971 -53T C1 C CR6 0 15.724 -8.997 -1.982 -53T C2 C CH3 0 14.380 -0.439 -5.195 -53T C3 C CR6 0 15.688 -10.799 -3.415 -53T C5 C CR6 0 14.327 -8.999 -3.969 -53T C6 C CR6 0 14.773 -8.337 -2.830 -53T C26 C CH3 0 7.356 -6.783 -6.279 -53T C21 C CR6 0 8.594 -6.069 -6.767 -53T C20 C CR16 0 9.417 -5.385 -5.870 -53T C22 C CR16 0 8.944 -6.076 -8.112 -53T C23 C CR6 0 10.080 -5.425 -8.580 -53T C27 C CH3 0 10.436 -5.449 -10.047 -53T C24 C CR16 0 10.885 -4.749 -7.659 -53T C25 C CR6 0 10.569 -4.716 -6.297 -53T C18 C CR6 0 11.435 -3.995 -5.329 -53T C19 C CR16 0 11.879 -4.620 -4.160 -53T C17 C CR16 0 11.822 -2.670 -5.573 -53T C16 C CR6 0 12.634 -1.999 -4.665 -53T O17 O O2 0 13.008 -0.697 -4.910 -53T C15 C CR16 0 13.062 -2.641 -3.509 -53T C14 C CR6 0 12.695 -3.960 -3.242 -53T N4 N NRD6 0 14.789 -10.229 -4.255 -53T N7 N NH2 0 16.133 -12.020 -3.718 -53T N9 N NH2 0 16.204 -8.428 -0.864 -53T H8 H H 0 13.166 -9.026 -5.651 -53T H8A H H 0 13.690 -7.576 -5.284 -53T H8B H H 0 12.505 -8.223 -4.455 -53T H12 H H 0 13.863 -4.087 -1.553 -53T H13 H H 0 11.669 -3.990 -0.734 -53T H13A H H 0 12.397 -5.285 -0.172 -53T H13B H H 0 11.355 -5.414 -1.363 -53T H2 H H 0 14.672 -1.004 -5.929 -53T H2A H H 0 14.915 -0.629 -4.407 -53T H2B H H 0 14.488 0.494 -5.442 -53T H26 H H 0 6.821 -7.069 -7.038 -53T H26A H H 0 6.831 -6.181 -5.725 -53T H26B H H 0 7.613 -7.559 -5.756 -53T H20 H H 0 9.191 -5.373 -4.954 -53T H22 H H 0 8.397 -6.534 -8.725 -53T H27 H H 0 11.198 -4.870 -10.210 -53T H27A H H 0 9.679 -5.139 -10.570 -53T H27B H H 0 10.660 -6.356 -10.313 -53T H24 H H 0 11.659 -4.303 -7.963 -53T H19 H H 0 11.621 -5.512 -3.991 -53T H17 H H 0 11.531 -2.230 -6.358 -53T H15 H H 0 13.613 -2.180 -2.896 -53T HN7 H H 0 15.563 -12.649 -3.940 -53T HN7A H H 0 16.993 -12.189 -3.694 -53T HN9 H H 0 17.067 -8.304 -0.773 -53T HN9A H H 0 15.652 -8.182 -0.227 +53T N2 N2 N N20 0 -6.748 1.955 -0.574 +53T C8 C8 C CH3 0 -3.887 0.441 2.208 +53T C10 C10 C CSP 0 -3.482 0.189 -0.696 +53T C11 C11 C CSP 0 -2.497 -0.335 -1.121 +53T C12 C12 C CH1 0 -1.274 -0.967 -1.649 +53T C13 C13 C CH3 0 -1.629 -2.293 -2.330 +53T C1 C1 C CR6 0 -5.656 1.359 -1.075 +53T C2 C2 C CH3 0 1.000 -2.716 3.838 +53T C3 C3 C CR6 0 -6.855 2.028 0.764 +53T C5 C5 C CR6 0 -4.862 0.955 1.186 +53T C6 C6 C CR6 0 -4.664 0.834 -0.192 +53T C26 C26 C CH3 0 5.064 2.768 -2.260 +53T C21 C21 C CR6 0 4.928 1.578 -1.336 +53T C20 C20 C CR16 0 3.676 1.027 -1.070 +53T C22 C22 C CR16 0 6.043 1.001 -0.753 +53T C23 C23 C CR6 0 5.939 -0.087 0.095 +53T C27 C27 C CH3 0 7.169 -0.702 0.724 +53T C24 C24 C CR16 0 4.674 -0.614 0.349 +53T C25 C25 C CR6 0 3.507 -0.055 -0.192 +53T C18 C18 C CR6 0 2.142 -0.658 0.080 +53T C19 C19 C CR16 0 1.089 -0.549 -0.838 +53T C17 C17 C CR16 0 1.851 -1.268 1.311 +53T C16 C16 C CR6 0 0.588 -1.799 1.577 +53T O17 O17 O O 0 0.135 -2.462 2.727 +53T C15 C15 C CR16 0 -0.413 -1.702 0.628 +53T C14 C14 C CR6 0 -0.174 -1.081 -0.596 +53T N4 N4 N N20 0 -5.963 1.556 1.663 +53T N7 N7 N NH2 0 -7.962 2.631 1.253 +53T N9 N9 N NH2 0 -5.563 1.294 -2.414 +53T H8 H8 H H 0 -4.167 0.714 3.096 +53T H8A H8A H H 0 -3.008 0.809 2.032 +53T H8B H8B H H 0 -3.850 -0.526 2.163 +53T H12 H12 H H 0 -0.959 -0.347 -2.354 +53T H13 H13 H H 0 -0.819 -2.708 -2.675 +53T H13A H13A H H 0 -2.245 -2.126 -3.065 +53T H13B H13B H H 0 -2.049 -2.888 -1.685 +53T H2 H2 H H 0 1.752 -3.257 3.547 +53T H2A H2A H H 0 0.508 -3.192 4.528 +53T H2B H2B H H 0 1.324 -1.874 4.196 +53T H26 H26 H H 0 5.823 3.311 -1.989 +53T H26A H26A H H 0 4.256 3.308 -2.223 +53T H26B H26B H H 0 5.200 2.458 -3.171 +53T H20 H20 H H 0 2.920 1.431 -1.457 +53T H22 H22 H H 0 6.898 1.364 -0.935 +53T H27 H27 H H 0 6.943 -1.076 1.593 +53T H27A H27A H H 0 7.856 -0.023 0.838 +53T H27B H27B H H 0 7.508 -1.409 0.149 +53T H24 H24 H H 0 4.606 -1.354 0.927 +53T H19 H19 H H 0 1.249 -0.143 -1.672 +53T H17 H17 H H 0 2.530 -1.338 1.964 +53T H15 H15 H H 0 -1.268 -2.062 0.810 +53T HN7 HN7 H H 0 -8.080 2.704 2.120 +53T HN7A HN7A H H 0 -8.570 2.953 0.707 +53T HN9 HN9 H H 0 -6.201 1.633 -2.911 +53T HN9A HN9A H H 0 -4.880 0.921 -2.810 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +53T N2 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +53T C8 C(C[6a]C[6a]N[6a])(H)3 +53T C10 C(C[6a]C[6a]2)(CC) +53T C11 C(CC[6a]CH)(CC[6a]) +53T C12 C(C[6a]C[6a]2)(CH3)(CC)(H) +53T C13 C(CC[6a]CH)(H)3 +53T C1 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<4>,1|N<2>,1|N<3>} +53T C2 C(OC[6a])(H)3 +53T C3 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|C<4>,1|N<3>} +53T C5 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CH3){1|N<2>,2|N<3>} +53T C6 C[6a](C[6a]N[6a]C)(C[6a]N[6a]N)(CC){1|C<3>} +53T C26 C(C[6a]C[6a]2)(H)3 +53T C21 C[6a](C[6a]C[6a]H)2(CH3){1|C<4>,2|C<3>} +53T C20 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +53T C22 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +53T C23 C[6a](C[6a]C[6a]H)2(CH3){1|C<4>,2|C<3>} +53T C27 C(C[6a]C[6a]2)(H)3 +53T C24 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +53T C25 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{2|C<4>,2|H<1>,3|C<3>} +53T C18 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>} +53T C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +53T C17 C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(H){2|H<1>,3|C<3>} +53T C16 C[6a](C[6a]C[6a]H)2(OC){1|C<4>,2|C<3>} +53T O17 O(C[6a]C[6a]2)(CH3) +53T C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +53T C14 C[6a](C[6a]C[6a]H)2(CCCH){1|O<2>,2|C<3>} +53T N4 N[6a](C[6a]C[6a]C)(C[6a]N[6a]N){1|C<2>,1|C<3>} +53T N7 N(C[6a]N[6a]2)(H)2 +53T N9 N(C[6a]C[6a]N[6a])(H)2 +53T H8 H(CC[6a]HH) +53T H8A H(CC[6a]HH) +53T H8B H(CC[6a]HH) +53T H12 H(CC[6a]CC) +53T H13 H(CCHH) +53T H13A H(CCHH) +53T H13B H(CCHH) +53T H2 H(CHHO) +53T H2A H(CHHO) +53T H2B H(CHHO) +53T H26 H(CC[6a]HH) +53T H26A H(CC[6a]HH) +53T H26B H(CC[6a]HH) +53T H20 H(C[6a]C[6a]2) +53T H22 H(C[6a]C[6a]2) +53T H27 H(CC[6a]HH) +53T H27A H(CC[6a]HH) +53T H27B H(CC[6a]HH) +53T H24 H(C[6a]C[6a]2) +53T H19 H(C[6a]C[6a]2) +53T H17 H(C[6a]C[6a]2) +53T H15 H(C[6a]C[6a]2) +53T HN7 H(NC[6a]H) +53T HN7A H(NC[6a]H) +53T HN9 H(NC[6a]H) +53T HN9A H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -53T N2 C1 DOUBLE y 1.339 0.0100 1.339 0.0100 -53T N2 C3 SINGLE y 1.342 0.0100 1.342 0.0100 -53T C8 C5 SINGLE n 1.497 0.0100 1.497 0.0100 -53T C10 C11 TRIPLE n 1.195 0.0100 1.195 0.0100 -53T C10 C6 SINGLE n 1.439 0.0120 1.439 0.0120 -53T C11 C12 SINGLE n 1.472 0.0100 1.472 0.0100 -53T C12 C13 SINGLE n 1.514 0.0110 1.514 0.0110 -53T C12 C14 SINGLE n 1.523 0.0100 1.523 0.0100 -53T C1 C6 SINGLE y 1.433 0.0100 1.433 0.0100 -53T C1 N9 SINGLE n 1.343 0.0100 1.343 0.0100 -53T C2 O17 SINGLE n 1.424 0.0117 1.424 0.0117 -53T C3 N4 DOUBLE y 1.350 0.0100 1.350 0.0100 -53T C3 N7 SINGLE n 1.334 0.0100 1.334 0.0100 -53T C5 C6 DOUBLE y 1.376 0.0200 1.376 0.0200 -53T C5 N4 SINGLE y 1.339 0.0100 1.339 0.0100 -53T C26 C21 SINGLE n 1.510 0.0100 1.510 0.0100 -53T C21 C20 DOUBLE y 1.393 0.0100 1.393 0.0100 -53T C21 C22 SINGLE y 1.386 0.0100 1.386 0.0100 -53T C20 C25 SINGLE y 1.395 0.0100 1.395 0.0100 -53T C22 C23 DOUBLE y 1.386 0.0100 1.386 0.0100 -53T C23 C27 SINGLE n 1.510 0.0100 1.510 0.0100 -53T C23 C24 SINGLE y 1.393 0.0100 1.393 0.0100 -53T C24 C25 DOUBLE y 1.395 0.0100 1.395 0.0100 -53T C25 C18 SINGLE n 1.486 0.0100 1.486 0.0100 -53T C18 C19 DOUBLE y 1.395 0.0100 1.395 0.0100 -53T C18 C17 SINGLE y 1.398 0.0100 1.398 0.0100 -53T C19 C14 SINGLE y 1.390 0.0100 1.390 0.0100 -53T C17 C16 DOUBLE y 1.387 0.0100 1.387 0.0100 -53T C16 O17 SINGLE n 1.375 0.0133 1.375 0.0133 -53T C16 C15 SINGLE y 1.386 0.0100 1.386 0.0100 -53T C15 C14 DOUBLE y 1.390 0.0100 1.390 0.0100 -53T C8 H8 SINGLE n 1.089 0.0100 0.971 0.0138 -53T C8 H8A SINGLE n 1.089 0.0100 0.971 0.0138 -53T C8 H8B SINGLE n 1.089 0.0100 0.971 0.0138 -53T C12 H12 SINGLE n 1.089 0.0100 0.994 0.0200 -53T C13 H13 SINGLE n 1.089 0.0100 0.973 0.0148 -53T C13 H13A SINGLE n 1.089 0.0100 0.973 0.0148 -53T C13 H13B SINGLE n 1.089 0.0100 0.973 0.0148 -53T C2 H2 SINGLE n 1.089 0.0100 0.971 0.0157 -53T C2 H2A SINGLE n 1.089 0.0100 0.971 0.0157 -53T C2 H2B SINGLE n 1.089 0.0100 0.971 0.0157 -53T C26 H26 SINGLE n 1.089 0.0100 0.971 0.0135 -53T C26 H26A SINGLE n 1.089 0.0100 0.971 0.0135 -53T C26 H26B SINGLE n 1.089 0.0100 0.971 0.0135 -53T C20 H20 SINGLE n 1.082 0.0130 0.944 0.0200 -53T C22 H22 SINGLE n 1.082 0.0130 0.941 0.0156 -53T C27 H27 SINGLE n 1.089 0.0100 0.971 0.0135 -53T C27 H27A SINGLE n 1.089 0.0100 0.971 0.0135 -53T C27 H27B SINGLE n 1.089 0.0100 0.971 0.0135 -53T C24 H24 SINGLE n 1.082 0.0130 0.944 0.0200 -53T C19 H19 SINGLE n 1.082 0.0130 0.944 0.0200 -53T C17 H17 SINGLE n 1.082 0.0130 0.946 0.0100 -53T C15 H15 SINGLE n 1.082 0.0130 0.945 0.0164 -53T N7 HN7 SINGLE n 1.016 0.0100 0.877 0.0200 -53T N7 HN7A SINGLE n 1.016 0.0100 0.877 0.0200 -53T N9 HN9 SINGLE n 1.016 0.0100 0.877 0.0200 -53T N9 HN9A SINGLE n 1.016 0.0100 0.877 0.0200 +53T N2 C1 DOUBLE y 1.340 0.0100 1.340 0.0100 +53T N2 C3 SINGLE y 1.343 0.0100 1.343 0.0100 +53T C8 C5 SINGLE n 1.502 0.0100 1.502 0.0100 +53T C10 C11 TRIPLE n 1.193 0.0100 1.193 0.0100 +53T C10 C6 SINGLE n 1.437 0.0100 1.437 0.0100 +53T C11 C12 SINGLE n 1.473 0.0100 1.473 0.0100 +53T C12 C13 SINGLE n 1.531 0.0110 1.531 0.0110 +53T C12 C14 SINGLE n 1.521 0.0100 1.521 0.0100 +53T C1 C6 SINGLE y 1.426 0.0115 1.426 0.0115 +53T C1 N9 SINGLE n 1.340 0.0100 1.340 0.0100 +53T C2 O17 SINGLE n 1.424 0.0142 1.424 0.0142 +53T C3 N4 DOUBLE y 1.350 0.0100 1.350 0.0100 +53T C3 N7 SINGLE n 1.350 0.0100 1.350 0.0100 +53T C5 C6 DOUBLE y 1.397 0.0112 1.397 0.0112 +53T C5 N4 SINGLE y 1.341 0.0100 1.341 0.0100 +53T C26 C21 SINGLE n 1.510 0.0114 1.510 0.0114 +53T C21 C20 DOUBLE y 1.393 0.0101 1.393 0.0101 +53T C21 C22 SINGLE y 1.386 0.0119 1.386 0.0119 +53T C20 C25 SINGLE y 1.396 0.0100 1.396 0.0100 +53T C22 C23 DOUBLE y 1.386 0.0119 1.386 0.0119 +53T C23 C27 SINGLE n 1.510 0.0114 1.510 0.0114 +53T C23 C24 SINGLE y 1.393 0.0101 1.393 0.0101 +53T C24 C25 DOUBLE y 1.396 0.0100 1.396 0.0100 +53T C25 C18 SINGLE n 1.486 0.0138 1.486 0.0138 +53T C18 C19 DOUBLE y 1.396 0.0100 1.396 0.0100 +53T C18 C17 SINGLE y 1.398 0.0100 1.398 0.0100 +53T C19 C14 SINGLE y 1.391 0.0100 1.391 0.0100 +53T C17 C16 DOUBLE y 1.389 0.0100 1.389 0.0100 +53T C16 O17 SINGLE n 1.377 0.0177 1.377 0.0177 +53T C16 C15 SINGLE y 1.384 0.0108 1.384 0.0108 +53T C15 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 +53T C8 H8 SINGLE n 1.092 0.0100 0.969 0.0191 +53T C8 H8A SINGLE n 1.092 0.0100 0.969 0.0191 +53T C8 H8B SINGLE n 1.092 0.0100 0.969 0.0191 +53T C12 H12 SINGLE n 1.092 0.0100 0.990 0.0200 +53T C13 H13 SINGLE n 1.092 0.0100 0.973 0.0153 +53T C13 H13A SINGLE n 1.092 0.0100 0.973 0.0153 +53T C13 H13B SINGLE n 1.092 0.0100 0.973 0.0153 +53T C2 H2 SINGLE n 1.092 0.0100 0.971 0.0159 +53T C2 H2A SINGLE n 1.092 0.0100 0.971 0.0159 +53T C2 H2B SINGLE n 1.092 0.0100 0.971 0.0159 +53T C26 H26 SINGLE n 1.092 0.0100 0.972 0.0144 +53T C26 H26A SINGLE n 1.092 0.0100 0.972 0.0144 +53T C26 H26B SINGLE n 1.092 0.0100 0.972 0.0144 +53T C20 H20 SINGLE n 1.085 0.0150 0.943 0.0173 +53T C22 H22 SINGLE n 1.085 0.0150 0.947 0.0147 +53T C27 H27 SINGLE n 1.092 0.0100 0.972 0.0144 +53T C27 H27A SINGLE n 1.092 0.0100 0.972 0.0144 +53T C27 H27B SINGLE n 1.092 0.0100 0.972 0.0144 +53T C24 H24 SINGLE n 1.085 0.0150 0.943 0.0173 +53T C19 H19 SINGLE n 1.085 0.0150 0.943 0.0173 +53T C17 H17 SINGLE n 1.085 0.0150 0.946 0.0105 +53T C15 H15 SINGLE n 1.085 0.0150 0.945 0.0144 +53T N7 HN7 SINGLE n 1.013 0.0120 0.877 0.0200 +53T N7 HN7A SINGLE n 1.013 0.0120 0.877 0.0200 +53T N9 HN9 SINGLE n 1.013 0.0120 0.875 0.0200 +53T N9 HN9A SINGLE n 1.013 0.0120 0.875 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -150,101 +211,102 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -53T C1 N2 C3 117.338 1.50 -53T C5 C8 H8 109.472 1.50 -53T C5 C8 H8A 109.472 1.50 -53T C5 C8 H8B 109.472 1.50 -53T H8 C8 H8A 109.339 1.66 -53T H8 C8 H8B 109.339 1.66 -53T H8A C8 H8B 109.339 1.66 -53T C11 C10 C6 176.822 1.59 -53T C10 C11 C12 180.000 3.00 -53T C11 C12 C13 110.326 2.62 -53T C11 C12 C14 112.145 2.00 -53T C11 C12 H12 106.629 1.50 -53T C13 C12 C14 112.933 2.00 -53T C13 C12 H12 108.681 1.50 -53T C14 C12 H12 107.683 1.50 -53T C12 C13 H13 109.528 1.50 -53T C12 C13 H13A 109.528 1.50 -53T C12 C13 H13B 109.528 1.50 -53T H13 C13 H13A 109.411 1.50 -53T H13 C13 H13B 109.411 1.50 -53T H13A C13 H13B 109.411 1.50 -53T N2 C1 C6 120.975 1.50 -53T N2 C1 N9 117.395 1.55 -53T C6 C1 N9 121.629 1.50 -53T O17 C2 H2 109.428 1.50 -53T O17 C2 H2A 109.428 1.50 -53T O17 C2 H2B 109.428 1.50 -53T H2 C2 H2A 109.509 1.50 -53T H2 C2 H2B 109.509 1.50 -53T H2A C2 H2B 109.509 1.50 -53T N2 C3 N4 124.155 1.50 -53T N2 C3 N7 117.794 1.50 -53T N4 C3 N7 118.051 1.50 -53T C8 C5 C6 122.500 2.46 -53T C8 C5 N4 117.152 1.50 -53T C6 C5 N4 120.348 1.50 -53T C10 C6 C1 120.054 1.50 -53T C10 C6 C5 120.054 1.50 -53T C1 C6 C5 119.892 1.50 -53T C21 C26 H26 109.567 1.50 -53T C21 C26 H26A 109.567 1.50 -53T C21 C26 H26B 109.567 1.50 -53T H26 C26 H26A 109.348 1.50 -53T H26 C26 H26B 109.348 1.50 -53T H26A C26 H26B 109.348 1.50 -53T C26 C21 C20 120.605 1.50 -53T C26 C21 C22 120.962 1.50 -53T C20 C21 C22 118.432 1.50 -53T C21 C20 C25 121.524 1.50 -53T C21 C20 H20 119.241 1.50 -53T C25 C20 H20 119.235 1.50 -53T C21 C22 C23 121.867 1.50 -53T C21 C22 H22 119.067 1.50 -53T C23 C22 H22 119.067 1.50 -53T C22 C23 C27 120.962 1.50 -53T C22 C23 C24 118.432 1.50 -53T C27 C23 C24 120.605 1.50 -53T C23 C27 H27 109.567 1.50 -53T C23 C27 H27A 109.567 1.50 -53T C23 C27 H27B 109.567 1.50 -53T H27 C27 H27A 109.348 1.50 -53T H27 C27 H27B 109.348 1.50 -53T H27A C27 H27B 109.348 1.50 -53T C23 C24 C25 121.524 1.50 -53T C23 C24 H24 119.241 1.50 -53T C25 C24 H24 119.235 1.50 -53T C20 C25 C24 118.220 1.50 -53T C20 C25 C18 120.890 1.50 -53T C24 C25 C18 120.890 1.50 -53T C25 C18 C19 121.043 1.50 -53T C25 C18 C17 120.349 1.50 -53T C19 C18 C17 118.600 1.50 -53T C18 C19 C14 121.696 1.50 -53T C18 C19 H19 119.109 1.50 -53T C14 C19 H19 119.195 1.50 -53T C18 C17 C16 120.019 1.50 -53T C18 C17 H17 120.048 1.50 -53T C16 C17 H17 119.929 1.50 -53T C17 C16 O17 120.207 3.00 -53T C17 C16 C15 119.855 1.50 -53T O17 C16 C15 119.938 3.00 -53T C2 O17 C16 117.529 1.50 -53T C16 C15 C14 121.011 1.50 -53T C16 C15 H15 119.662 1.50 -53T C14 C15 H15 119.327 1.50 -53T C12 C14 C19 120.589 1.50 -53T C12 C14 C15 120.589 1.50 -53T C19 C14 C15 118.823 1.50 -53T C3 N4 C5 117.291 1.50 -53T C3 N7 HN7 119.826 1.50 -53T C3 N7 HN7A 119.826 1.50 -53T HN7 N7 HN7A 120.348 1.96 -53T C1 N9 HN9 119.860 1.50 -53T C1 N9 HN9A 119.860 1.50 -53T HN9 N9 HN9A 120.280 1.85 +53T C1 N2 C3 116.740 1.50 +53T C5 C8 H8 109.472 1.50 +53T C5 C8 H8A 109.472 1.50 +53T C5 C8 H8B 109.472 1.50 +53T H8 C8 H8A 109.327 3.00 +53T H8 C8 H8B 109.327 3.00 +53T H8A C8 H8B 109.327 3.00 +53T C11 C10 C6 180.000 3.00 +53T C10 C11 C12 180.000 3.00 +53T C11 C12 C13 110.534 3.00 +53T C11 C12 C14 111.872 2.00 +53T C11 C12 H12 107.505 3.00 +53T C13 C12 C14 112.514 3.00 +53T C13 C12 H12 108.549 2.04 +53T C14 C12 H12 107.612 2.01 +53T C12 C13 H13 109.481 1.50 +53T C12 C13 H13A 109.481 1.50 +53T C12 C13 H13B 109.481 1.50 +53T H13 C13 H13A 109.394 1.50 +53T H13 C13 H13B 109.394 1.50 +53T H13A C13 H13B 109.394 1.50 +53T N2 C1 C6 120.470 1.50 +53T N2 C1 N9 117.095 1.50 +53T C6 C1 N9 122.435 1.50 +53T O17 C2 H2 109.437 1.50 +53T O17 C2 H2A 109.437 1.50 +53T O17 C2 H2B 109.437 1.50 +53T H2 C2 H2A 109.501 1.55 +53T H2 C2 H2B 109.501 1.55 +53T H2A C2 H2B 109.501 1.55 +53T N2 C3 N4 125.941 1.50 +53T N2 C3 N7 116.812 1.50 +53T N4 C3 N7 117.248 1.50 +53T C8 C5 C6 123.230 1.50 +53T C8 C5 N4 116.280 1.50 +53T C6 C5 N4 120.490 1.50 +53T C10 C6 C1 120.298 1.50 +53T C10 C6 C5 120.153 2.34 +53T C1 C6 C5 119.549 2.35 +53T C21 C26 H26 109.565 1.50 +53T C21 C26 H26A 109.565 1.50 +53T C21 C26 H26B 109.565 1.50 +53T H26 C26 H26A 109.334 1.91 +53T H26 C26 H26B 109.334 1.91 +53T H26A C26 H26B 109.334 1.91 +53T C26 C21 C20 120.579 1.50 +53T C26 C21 C22 120.904 1.50 +53T C20 C21 C22 118.517 1.50 +53T C21 C20 C25 121.447 1.50 +53T C21 C20 H20 119.297 1.50 +53T C25 C20 H20 119.256 1.50 +53T C21 C22 C23 121.856 1.50 +53T C21 C22 H22 119.072 1.50 +53T C23 C22 H22 119.072 1.50 +53T C22 C23 C27 120.904 1.50 +53T C22 C23 C24 118.517 1.50 +53T C27 C23 C24 120.579 1.50 +53T C23 C27 H27 109.565 1.50 +53T C23 C27 H27A 109.565 1.50 +53T C23 C27 H27B 109.565 1.50 +53T H27 C27 H27A 109.334 1.91 +53T H27 C27 H27B 109.334 1.91 +53T H27A C27 H27B 109.334 1.91 +53T C23 C24 C25 121.447 1.50 +53T C23 C24 H24 119.297 1.50 +53T C25 C24 H24 119.256 1.50 +53T C20 C25 C24 118.217 1.50 +53T C20 C25 C18 120.891 1.50 +53T C24 C25 C18 120.891 1.50 +53T C25 C18 C19 121.021 1.50 +53T C25 C18 C17 120.132 3.00 +53T C19 C18 C17 118.847 1.70 +53T C18 C19 C14 121.759 1.50 +53T C18 C19 H19 119.090 1.50 +53T C14 C19 H19 119.151 1.50 +53T C18 C17 C16 120.238 1.50 +53T C18 C17 H17 119.899 1.50 +53T C16 C17 H17 119.863 1.50 +53T C17 C16 O17 119.741 3.00 +53T C17 C16 C15 120.175 1.50 +53T O17 C16 C15 120.083 3.00 +53T C2 O17 C16 117.513 1.50 +53T C16 C15 C14 120.001 1.50 +53T C16 C15 H15 120.072 1.50 +53T C14 C15 H15 119.927 1.50 +53T C12 C14 C19 120.510 1.87 +53T C12 C14 C15 120.510 1.87 +53T C19 C14 C15 118.980 1.50 +53T C3 N4 C5 116.811 1.50 +53T C3 N7 HN7 119.879 3.00 +53T C3 N7 HN7A 119.879 3.00 +53T HN7 N7 HN7A 120.242 3.00 +53T C1 N9 HN9 119.897 3.00 +53T C1 N9 HN9A 119.897 3.00 +53T HN9 N9 HN9A 120.206 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -255,36 +317,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -53T const_22 N9 C1 N2 C3 180.000 10.0 2 -53T const_56 N7 C3 N2 C1 180.000 10.0 2 -53T sp2_sp3_13 C20 C21 C26 H26 150.000 10.0 6 -53T const_36 C25 C20 C21 C26 180.000 10.0 2 -53T const_59 C26 C21 C22 C23 180.000 10.0 2 -53T const_39 C21 C20 C25 C24 0.000 10.0 2 -53T const_52 C21 C22 C23 C27 180.000 10.0 2 -53T sp2_sp3_19 C22 C23 C27 H27 150.000 10.0 6 -53T const_49 C27 C23 C24 C25 180.000 10.0 2 -53T const_43 C23 C24 C25 C20 0.000 10.0 2 -53T sp2_sp2_9 C19 C18 C25 C20 180.000 5.0 2 -53T const_sp2_sp2_3 C25 C18 C19 C14 180.000 5.0 2 -53T const_62 C16 C17 C18 C25 180.000 10.0 2 -53T sp2_sp3_1 C6 C5 C8 H8 150.000 10.0 6 -53T const_sp2_sp2_7 C12 C14 C19 C18 180.000 5.0 2 -53T const_19 O17 C16 C17 C18 180.000 10.0 2 -53T sp2_sp2_13 C17 C16 O17 C2 180.000 5.0 2 -53T const_14 C14 C15 C16 O17 180.000 10.0 2 -53T const_11 C12 C14 C15 C16 180.000 10.0 2 -53T other_tor_2 C11 C10 C6 C1 90.000 10.0 1 -53T other_tor_1 C6 C10 C11 C12 180.000 10.0 1 -53T sp2_sp3_7 C19 C14 C12 C11 150.000 10.0 6 -53T sp3_sp3_1 C11 C12 C13 H13 180.000 10.0 3 -53T const_26 N9 C1 C6 C10 0.000 10.0 2 -53T sp2_sp2_3 N2 C1 N9 HN9 0.000 5.0 2 -53T sp3_sp3_11 H2 C2 O17 C16 -60.000 10.0 3 -53T const_34 N7 C3 N4 C5 180.000 10.0 2 -53T sp2_sp2_5 N2 C3 N7 HN7 180.000 5.0 2 -53T const_30 C8 C5 C6 C10 0.000 10.0 2 -53T const_32 C8 C5 N4 C3 180.000 10.0 2 +53T const_0 N9 C1 N2 C3 180.000 0.0 1 +53T const_1 N7 C3 N2 C1 180.000 0.0 1 +53T sp2_sp3_1 C20 C21 C26 H26 150.000 20.0 6 +53T const_2 C25 C20 C21 C26 180.000 0.0 1 +53T const_3 C26 C21 C22 C23 180.000 0.0 1 +53T const_4 C21 C20 C25 C24 0.000 0.0 1 +53T const_5 C21 C22 C23 C27 180.000 0.0 1 +53T sp2_sp3_2 C22 C23 C27 H27 150.000 20.0 6 +53T const_6 C27 C23 C24 C25 180.000 0.0 1 +53T const_7 C23 C24 C25 C20 0.000 0.0 1 +53T sp2_sp2_1 C19 C18 C25 C20 180.000 5.0 2 +53T const_8 C25 C18 C19 C14 180.000 0.0 1 +53T const_9 C16 C17 C18 C25 180.000 0.0 1 +53T sp2_sp3_3 C6 C5 C8 H8 150.000 20.0 6 +53T const_10 C12 C14 C19 C18 180.000 0.0 1 +53T const_11 O17 C16 C17 C18 180.000 0.0 1 +53T sp2_sp2_2 C17 C16 O17 C2 180.000 5.0 2 +53T const_12 C14 C15 C16 O17 180.000 0.0 1 +53T const_13 C12 C14 C15 C16 180.000 0.0 1 +53T sp2_sp3_4 C19 C14 C12 C11 150.000 20.0 6 +53T sp3_sp3_1 C11 C12 C13 H13 180.000 10.0 3 +53T const_14 N9 C1 C6 C10 0.000 0.0 1 +53T sp2_sp2_3 N2 C1 N9 HN9 0.000 5.0 2 +53T sp2_sp3_5 H2 C2 O17 C16 -60.000 20.0 3 +53T const_15 N7 C3 N4 C5 180.000 0.0 1 +53T sp2_sp2_4 N2 C3 N7 HN7 180.000 5.0 2 +53T const_16 C8 C5 C6 C10 0.000 0.0 1 +53T const_17 C8 C5 N4 C3 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -293,73 +354,100 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -53T chir_1 C12 C11 C14 C13 negative +53T chir_1 C12 C11 C14 C13 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -53T plan-1 C1 0.020 -53T plan-1 C10 0.020 -53T plan-1 C3 0.020 -53T plan-1 C5 0.020 -53T plan-1 C6 0.020 -53T plan-1 C8 0.020 -53T plan-1 N2 0.020 -53T plan-1 N4 0.020 -53T plan-1 N7 0.020 -53T plan-1 N9 0.020 -53T plan-2 C18 0.020 -53T plan-2 C20 0.020 -53T plan-2 C21 0.020 -53T plan-2 C22 0.020 -53T plan-2 C23 0.020 -53T plan-2 C24 0.020 -53T plan-2 C25 0.020 -53T plan-2 C26 0.020 -53T plan-2 C27 0.020 -53T plan-2 H20 0.020 -53T plan-2 H22 0.020 -53T plan-2 H24 0.020 -53T plan-3 C12 0.020 -53T plan-3 C14 0.020 -53T plan-3 C15 0.020 -53T plan-3 C16 0.020 -53T plan-3 C17 0.020 -53T plan-3 C18 0.020 -53T plan-3 C19 0.020 -53T plan-3 C25 0.020 -53T plan-3 H15 0.020 -53T plan-3 H17 0.020 -53T plan-3 H19 0.020 -53T plan-3 O17 0.020 -53T plan-4 C3 0.020 -53T plan-4 HN7 0.020 -53T plan-4 HN7A 0.020 -53T plan-4 N7 0.020 -53T plan-5 C1 0.020 -53T plan-5 HN9 0.020 -53T plan-5 HN9A 0.020 -53T plan-5 N9 0.020 +53T plan-1 C1 0.020 +53T plan-1 C10 0.020 +53T plan-1 C3 0.020 +53T plan-1 C5 0.020 +53T plan-1 C6 0.020 +53T plan-1 C8 0.020 +53T plan-1 N2 0.020 +53T plan-1 N4 0.020 +53T plan-1 N7 0.020 +53T plan-1 N9 0.020 +53T plan-2 C18 0.020 +53T plan-2 C20 0.020 +53T plan-2 C21 0.020 +53T plan-2 C22 0.020 +53T plan-2 C23 0.020 +53T plan-2 C24 0.020 +53T plan-2 C25 0.020 +53T plan-2 C26 0.020 +53T plan-2 C27 0.020 +53T plan-2 H20 0.020 +53T plan-2 H22 0.020 +53T plan-2 H24 0.020 +53T plan-3 C12 0.020 +53T plan-3 C14 0.020 +53T plan-3 C15 0.020 +53T plan-3 C16 0.020 +53T plan-3 C17 0.020 +53T plan-3 C18 0.020 +53T plan-3 C19 0.020 +53T plan-3 C25 0.020 +53T plan-3 H15 0.020 +53T plan-3 H17 0.020 +53T plan-3 H19 0.020 +53T plan-3 O17 0.020 +53T plan-4 C3 0.020 +53T plan-4 HN7 0.020 +53T plan-4 HN7A 0.020 +53T plan-4 N7 0.020 +53T plan-5 C1 0.020 +53T plan-5 HN9 0.020 +53T plan-5 HN9A 0.020 +53T plan-5 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +53T ring-1 N2 YES +53T ring-1 C1 YES +53T ring-1 C3 YES +53T ring-1 C5 YES +53T ring-1 C6 YES +53T ring-1 N4 YES +53T ring-2 C21 YES +53T ring-2 C20 YES +53T ring-2 C22 YES +53T ring-2 C23 YES +53T ring-2 C24 YES +53T ring-2 C25 YES +53T ring-3 C18 YES +53T ring-3 C19 YES +53T ring-3 C17 YES +53T ring-3 C16 YES +53T ring-3 C15 YES +53T ring-3 C14 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -53T SMILES ACDLabs 10.04 C(#CC(c2cc(c1cc(cc(c1)C)C)cc(OC)c2)C)c3c(nc(nc3C)N)N -53T SMILES_CANONICAL CACTVS 3.341 COc1cc(cc(c1)c2cc(C)cc(C)c2)[C@@H](C)C#Cc3c(C)nc(N)nc3N -53T SMILES CACTVS 3.341 COc1cc(cc(c1)c2cc(C)cc(C)c2)[CH](C)C#Cc3c(C)nc(N)nc3N -53T SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(cc(c1)c2cc(cc(c2)OC)[C@@H](C)C#Cc3c(nc(nc3N)N)C)C -53T SMILES "OpenEye OEToolkits" 1.5.0 Cc1cc(cc(c1)c2cc(cc(c2)OC)C(C)C#Cc3c(nc(nc3N)N)C)C -53T InChI InChI 1.03 InChI=1S/C24H26N4O/c1-14-8-15(2)10-19(9-14)20-11-18(12-21(13-20)29-5)16(3)6-7-22-17(4)27-24(26)28-23(22)25/h8-13,16H,1-5H3,(H4,25,26,27,28)/t16-/m0/s1 -53T InChIKey InChI 1.03 ATFDKOLABYIYCC-INIZCTEOSA-N +53T SMILES ACDLabs 10.04 "C(#CC(c2cc(c1cc(cc(c1)C)C)cc(OC)c2)C)c3c(nc(nc3C)N)N" +53T SMILES_CANONICAL CACTVS 3.341 "COc1cc(cc(c1)c2cc(C)cc(C)c2)[C@@H](C)C#Cc3c(C)nc(N)nc3N" +53T SMILES CACTVS 3.341 "COc1cc(cc(c1)c2cc(C)cc(C)c2)[CH](C)C#Cc3c(C)nc(N)nc3N" +53T SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc(c1)c2cc(cc(c2)OC)[C@@H](C)C#Cc3c(nc(nc3N)N)C)C" +53T SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc(c1)c2cc(cc(c2)OC)C(C)C#Cc3c(nc(nc3N)N)C)C" +53T InChI InChI 1.03 "InChI=1S/C24H26N4O/c1-14-8-15(2)10-19(9-14)20-11-18(12-21(13-20)29-5)16(3)6-7-22-17(4)27-24(26)28-23(22)25/h8-13,16H,1-5H3,(H4,25,26,27,28)/t16-/m0/s1" +53T InChIKey InChI 1.03 ATFDKOLABYIYCC-INIZCTEOSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -53T acedrg 243 "dictionary generator" -53T acedrg_database 11 "data source" -53T rdkit 2017.03.2 "Chemoinformatics tool" -53T refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +53T acedrg 326 "dictionary generator" +53T acedrg_database 12 "data source" +53T rdkit 2023.03.3 "Chemoinformatics tool" +53T servalcat 0.4.120 'optimization tool' diff --git a/5/53V.cif b/5/53V.cif index f09b20c78..54efdc3ed 100644 --- a/5/53V.cif +++ b/5/53V.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,141 +7,203 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -53V 53V "5-[(3R)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine" NON-POLYMER 55 29 . -# +53V 53V "5-[(3R)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine" NON-POLYMER 55 29 . + data_comp_53V -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -53V C1 C CR6 0 30.589 5.833 34.055 -53V C2 C CH3 0 21.789 7.500 36.727 -53V C3 C CR6 0 32.106 5.377 35.726 -53V C6 C CR6 0 29.776 6.522 35.016 -53V C12 C CH1 0 26.301 8.453 33.997 -53V C13 C CH3 0 26.640 9.569 33.032 -53V C14 C CR6 0 25.574 8.959 35.238 -53V C15 C CR16 0 24.224 8.678 35.439 -53V C16 C CR6 0 23.557 9.135 36.570 -53V C17 C CR16 0 24.237 9.898 37.515 -53V C18 C CR6 0 25.595 10.197 37.337 -53V C26 C CH3 0 26.642 8.961 39.816 -53V C20 C CR6 0 26.840 10.429 39.529 -53V C21 C CR16 0 27.533 11.218 40.453 -53V C22 C CR16 0 27.736 12.565 40.229 -53V C23 C CR16 0 27.251 13.150 39.076 -53V C24 C CR6 0 26.553 12.398 38.125 -53V C27 C CH3 0 26.041 13.079 36.879 -53V C25 C CR6 0 26.346 11.027 38.357 -53V C19 C CR16 0 26.243 9.724 36.192 -53V O17 O O2 0 22.220 8.859 36.767 -53V C11 C CSP 0 27.523 7.702 34.331 -53V C10 C CSP 0 28.532 7.133 34.623 -53V C5 C CR6 0 30.218 6.589 36.333 -53V C8 C CH3 0 29.450 7.283 37.417 -53V N4 N NRD6 0 31.383 6.014 36.681 -53V N7 N NH2 0 33.258 4.814 36.094 -53V N2 N NRD6 0 31.747 5.269 34.432 -53V N9 N NH2 0 30.236 5.723 32.763 -53V H2 H H 0 22.400 6.948 37.242 -53V H2A H H 0 21.773 7.194 35.805 -53V H2B H H 0 20.897 7.434 37.105 -53V H12 H H 0 25.698 7.812 33.535 -53V H13 H H 0 27.070 9.197 32.243 -53V H13A H H 0 27.243 10.199 33.463 -53V H13B H H 0 25.825 10.030 32.769 -53V H15 H H 0 23.759 8.162 34.798 -53V H17 H H 0 23.781 10.212 38.282 -53V H26 H H 0 27.051 8.433 39.110 -53V H26A H H 0 25.692 8.762 39.856 -53V H26B H H 0 27.053 8.731 40.665 -53V H21 H H 0 27.866 10.825 41.242 -53V H22 H H 0 28.206 13.086 40.863 -53V H23 H H 0 27.392 14.070 38.928 -53V H27 H H 0 25.075 12.991 36.834 -53V H27A H H 0 26.439 12.667 36.096 -53V H27B H H 0 26.274 14.022 36.898 -53V H19 H H 0 27.157 9.924 36.067 -53V H8 H H 0 29.932 7.213 38.258 -53V H8A H H 0 28.577 6.869 37.511 -53V H8B H H 0 29.340 8.220 37.187 -53V HN7 H H 0 33.978 4.935 35.607 -53V HN7A H H 0 33.293 4.327 36.822 -53V HN9 H H 0 30.102 6.445 32.284 -53V HN9A H H 0 30.140 4.929 32.403 +53V C1 C1 C CR6 0 3.609 0.416 1.158 +53V C2 C2 C CH3 0 -4.814 -3.510 0.381 +53V C3 C3 C CR6 0 5.886 0.472 1.425 +53V C6 C6 C CR6 0 3.802 -0.387 -0.008 +53V C12 C12 C CH1 0 0.533 -1.673 -2.128 +53V C13 C13 C CH3 0 0.513 -1.050 -3.528 +53V C14 C14 C CR6 0 -0.748 -1.441 -1.330 +53V C15 C15 C CR16 0 -1.652 -2.483 -1.135 +53V C16 C16 C CR6 0 -2.815 -2.285 -0.409 +53V C17 C17 C CR16 0 -3.078 -1.034 0.150 +53V C18 C18 C CR6 0 -2.228 0.054 -0.088 +53V C26 C26 C CH3 0 -2.390 0.424 2.934 +53V C20 C20 C CR6 0 -2.614 1.559 1.958 +53V C21 C21 C CR16 0 -2.851 2.832 2.479 +53V C22 C22 C CR16 0 -3.029 3.925 1.662 +53V C23 C23 C CR16 0 -2.947 3.787 0.295 +53V C24 C24 C CR6 0 -2.688 2.553 -0.301 +53V C27 C27 C CH3 0 -2.621 2.485 -1.812 +53V C25 C25 C CR6 0 -2.447 1.412 0.537 +53V C19 C19 C CR16 0 -1.034 -0.199 -0.768 +53V O17 O17 O O 0 -3.576 -3.460 -0.336 +53V C11 C11 C CSP 0 1.735 -1.229 -1.399 +53V C10 C10 C CSP 0 2.684 -0.855 -0.781 +53V C5 C5 C CR6 0 5.106 -0.718 -0.384 +53V C8 C8 C CH3 0 5.429 -1.556 -1.590 +53V N4 N4 N N20 0 6.151 -0.284 0.337 +53V N7 N7 N NH2 0 6.945 0.905 2.146 +53V N2 N2 N N20 0 4.669 0.837 1.862 +53V N9 N9 N NH2 0 2.398 0.788 1.607 +53V H2 H2 H H 0 -4.657 -3.295 1.314 +53V H2A H2A H H 0 -5.189 -4.404 0.314 +53V H2B H2B H H 0 -5.436 -2.869 -0.001 +53V H12 H12 H H 0 0.650 -2.651 -2.239 +53V H13 H13 H H 0 1.305 -1.328 -4.019 +53V H13A H13A H H 0 0.503 -0.080 -3.452 +53V H13B H13B H H 0 -0.283 -1.345 -4.004 +53V H15 H15 H H 0 -1.469 -3.335 -1.500 +53V H17 H17 H H 0 -3.883 -0.889 0.625 +53V H26 H26 H H 0 -3.193 -0.122 2.989 +53V H26A H26A H H 0 -2.185 0.776 3.817 +53V H26B H26B H H 0 -1.646 -0.125 2.636 +53V H21 H21 H H 0 -2.907 2.943 3.415 +53V H22 H22 H H 0 -3.208 4.772 2.041 +53V H23 H23 H H 0 -3.074 4.546 -0.251 +53V H27 H27 H H 0 -1.696 2.386 -2.092 +53V H27A H27A H H 0 -2.985 3.300 -2.201 +53V H27B H27B H H 0 -3.140 1.728 -2.131 +53V H19 H19 H H 0 -0.432 0.514 -0.908 +53V H8 H8 H H 0 6.389 -1.580 -1.726 +53V H8A H8A H H 0 5.012 -1.169 -2.375 +53V H8B H8B H H 0 5.097 -2.456 -1.457 +53V HN7 HN7 H H 0 6.823 1.400 2.862 +53V HN7A HN7A H H 0 7.762 0.694 1.903 +53V HN9 HN9 H H 0 2.335 1.282 2.328 +53V HN9A HN9A H H 0 1.663 0.552 1.198 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +53V C1 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<4>,1|N<2>,1|N<3>} +53V C2 C(OC[6a])(H)3 +53V C3 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|C<4>,1|N<3>} +53V C6 C[6a](C[6a]N[6a]C)(C[6a]N[6a]N)(CC){1|C<3>} +53V C12 C(C[6a]C[6a]2)(CH3)(CC)(H) +53V C13 C(CC[6a]CH)(H)3 +53V C14 C[6a](C[6a]C[6a]H)2(CCCH){1|O<2>,2|C<3>} +53V C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +53V C16 C[6a](C[6a]C[6a]H)2(OC){1|C<4>,2|C<3>} +53V C17 C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(H){2|H<1>,3|C<3>} +53V C18 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|O<2>,3|C<3>,3|C<4>} +53V C26 C(C[6a]C[6a]2)(H)3 +53V C20 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CH3){1|C<4>,1|H<1>,3|C<3>} +53V C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +53V C22 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|C<4>} +53V C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +53V C24 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CH3){1|C<4>,1|H<1>,3|C<3>} +53V C27 C(C[6a]C[6a]2)(H)3 +53V C25 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)2{3|C<3>,4|H<1>} +53V C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +53V O17 O(C[6a]C[6a]2)(CH3) +53V C11 C(CC[6a]CH)(CC[6a]) +53V C10 C(C[6a]C[6a]2)(CC) +53V C5 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CH3){1|N<2>,2|N<3>} +53V C8 C(C[6a]C[6a]N[6a])(H)3 +53V N4 N[6a](C[6a]C[6a]C)(C[6a]N[6a]N){1|C<2>,1|C<3>} +53V N7 N(C[6a]N[6a]2)(H)2 +53V N2 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +53V N9 N(C[6a]C[6a]N[6a])(H)2 +53V H2 H(CHHO) +53V H2A H(CHHO) +53V H2B H(CHHO) +53V H12 H(CC[6a]CC) +53V H13 H(CCHH) +53V H13A H(CCHH) +53V H13B H(CCHH) +53V H15 H(C[6a]C[6a]2) +53V H17 H(C[6a]C[6a]2) +53V H26 H(CC[6a]HH) +53V H26A H(CC[6a]HH) +53V H26B H(CC[6a]HH) +53V H21 H(C[6a]C[6a]2) +53V H22 H(C[6a]C[6a]2) +53V H23 H(C[6a]C[6a]2) +53V H27 H(CC[6a]HH) +53V H27A H(CC[6a]HH) +53V H27B H(CC[6a]HH) +53V H19 H(C[6a]C[6a]2) +53V H8 H(CC[6a]HH) +53V H8A H(CC[6a]HH) +53V H8B H(CC[6a]HH) +53V HN7 H(NC[6a]H) +53V HN7A H(NC[6a]H) +53V HN9 H(NC[6a]H) +53V HN9A H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -53V C1 C6 DOUBLE y 1.433 0.0100 1.433 0.0100 -53V C1 N2 SINGLE y 1.339 0.0100 1.339 0.0100 -53V C1 N9 SINGLE n 1.343 0.0100 1.343 0.0100 -53V C2 O17 SINGLE n 1.424 0.0117 1.424 0.0117 -53V C3 N4 SINGLE y 1.350 0.0100 1.350 0.0100 -53V C3 N7 SINGLE n 1.334 0.0100 1.334 0.0100 -53V C3 N2 DOUBLE y 1.342 0.0100 1.342 0.0100 -53V C6 C10 SINGLE n 1.439 0.0120 1.439 0.0120 -53V C6 C5 SINGLE y 1.376 0.0200 1.376 0.0200 -53V C12 C13 SINGLE n 1.514 0.0110 1.514 0.0110 -53V C12 C14 SINGLE n 1.523 0.0100 1.523 0.0100 -53V C12 C11 SINGLE n 1.472 0.0100 1.472 0.0100 -53V C14 C15 DOUBLE y 1.390 0.0100 1.390 0.0100 -53V C14 C19 SINGLE y 1.390 0.0100 1.390 0.0100 -53V C15 C16 SINGLE y 1.386 0.0100 1.386 0.0100 -53V C16 C17 DOUBLE y 1.387 0.0100 1.387 0.0100 -53V C16 O17 SINGLE n 1.375 0.0133 1.375 0.0133 -53V C17 C18 SINGLE y 1.398 0.0100 1.398 0.0100 -53V C18 C25 SINGLE n 1.508 0.0151 1.508 0.0151 -53V C18 C19 DOUBLE y 1.395 0.0100 1.395 0.0100 -53V C26 C20 SINGLE n 1.506 0.0108 1.506 0.0108 -53V C20 C21 DOUBLE y 1.394 0.0100 1.394 0.0100 -53V C20 C25 SINGLE y 1.398 0.0100 1.398 0.0100 -53V C21 C22 SINGLE y 1.379 0.0100 1.379 0.0100 -53V C22 C23 DOUBLE y 1.379 0.0100 1.379 0.0100 -53V C23 C24 SINGLE y 1.394 0.0100 1.394 0.0100 -53V C24 C27 SINGLE n 1.506 0.0108 1.506 0.0108 -53V C24 C25 DOUBLE y 1.398 0.0100 1.398 0.0100 -53V C11 C10 TRIPLE n 1.195 0.0100 1.195 0.0100 -53V C5 C8 SINGLE n 1.497 0.0100 1.497 0.0100 -53V C5 N4 DOUBLE y 1.339 0.0100 1.339 0.0100 -53V C2 H2 SINGLE n 1.089 0.0100 0.971 0.0157 -53V C2 H2A SINGLE n 1.089 0.0100 0.971 0.0157 -53V C2 H2B SINGLE n 1.089 0.0100 0.971 0.0157 -53V C12 H12 SINGLE n 1.089 0.0100 0.994 0.0200 -53V C13 H13 SINGLE n 1.089 0.0100 0.973 0.0148 -53V C13 H13A SINGLE n 1.089 0.0100 0.973 0.0148 -53V C13 H13B SINGLE n 1.089 0.0100 0.973 0.0148 -53V C15 H15 SINGLE n 1.082 0.0130 0.945 0.0164 -53V C17 H17 SINGLE n 1.082 0.0130 0.946 0.0100 -53V C26 H26 SINGLE n 1.089 0.0100 0.971 0.0135 -53V C26 H26A SINGLE n 1.089 0.0100 0.971 0.0135 -53V C26 H26B SINGLE n 1.089 0.0100 0.971 0.0135 -53V C21 H21 SINGLE n 1.082 0.0130 0.943 0.0173 -53V C22 H22 SINGLE n 1.082 0.0130 0.945 0.0132 -53V C23 H23 SINGLE n 1.082 0.0130 0.943 0.0173 -53V C27 H27 SINGLE n 1.089 0.0100 0.971 0.0135 -53V C27 H27A SINGLE n 1.089 0.0100 0.971 0.0135 -53V C27 H27B SINGLE n 1.089 0.0100 0.971 0.0135 -53V C19 H19 SINGLE n 1.082 0.0130 0.944 0.0200 -53V C8 H8 SINGLE n 1.089 0.0100 0.971 0.0138 -53V C8 H8A SINGLE n 1.089 0.0100 0.971 0.0138 -53V C8 H8B SINGLE n 1.089 0.0100 0.971 0.0138 -53V N7 HN7 SINGLE n 1.016 0.0100 0.877 0.0200 -53V N7 HN7A SINGLE n 1.016 0.0100 0.877 0.0200 -53V N9 HN9 SINGLE n 1.016 0.0100 0.877 0.0200 -53V N9 HN9A SINGLE n 1.016 0.0100 0.877 0.0200 +53V C1 C6 DOUBLE y 1.426 0.0115 1.426 0.0115 +53V C1 N2 SINGLE y 1.340 0.0100 1.340 0.0100 +53V C1 N9 SINGLE n 1.340 0.0100 1.340 0.0100 +53V C2 O17 SINGLE n 1.424 0.0142 1.424 0.0142 +53V C3 N4 SINGLE y 1.350 0.0100 1.350 0.0100 +53V C3 N7 SINGLE n 1.350 0.0100 1.350 0.0100 +53V C3 N2 DOUBLE y 1.343 0.0100 1.343 0.0100 +53V C6 C10 SINGLE n 1.437 0.0100 1.437 0.0100 +53V C6 C5 SINGLE y 1.397 0.0112 1.397 0.0112 +53V C12 C13 SINGLE n 1.531 0.0110 1.531 0.0110 +53V C12 C14 SINGLE n 1.521 0.0100 1.521 0.0100 +53V C12 C11 SINGLE n 1.473 0.0100 1.473 0.0100 +53V C14 C15 DOUBLE y 1.392 0.0100 1.392 0.0100 +53V C14 C19 SINGLE y 1.391 0.0100 1.391 0.0100 +53V C15 C16 SINGLE y 1.384 0.0108 1.384 0.0108 +53V C16 C17 DOUBLE y 1.389 0.0100 1.389 0.0100 +53V C16 O17 SINGLE n 1.377 0.0177 1.377 0.0177 +53V C17 C18 SINGLE y 1.398 0.0100 1.398 0.0100 +53V C18 C25 SINGLE n 1.501 0.0100 1.501 0.0100 +53V C18 C19 DOUBLE y 1.396 0.0100 1.396 0.0100 +53V C26 C20 SINGLE n 1.505 0.0130 1.505 0.0130 +53V C20 C21 DOUBLE y 1.394 0.0100 1.394 0.0100 +53V C20 C25 SINGLE y 1.403 0.0186 1.403 0.0186 +53V C21 C22 SINGLE y 1.379 0.0100 1.379 0.0100 +53V C22 C23 DOUBLE y 1.379 0.0100 1.379 0.0100 +53V C23 C24 SINGLE y 1.394 0.0100 1.394 0.0100 +53V C24 C27 SINGLE n 1.505 0.0130 1.505 0.0130 +53V C24 C25 DOUBLE y 1.403 0.0186 1.403 0.0186 +53V C11 C10 TRIPLE n 1.193 0.0100 1.193 0.0100 +53V C5 C8 SINGLE n 1.502 0.0100 1.502 0.0100 +53V C5 N4 DOUBLE y 1.341 0.0100 1.341 0.0100 +53V C2 H2 SINGLE n 1.092 0.0100 0.971 0.0159 +53V C2 H2A SINGLE n 1.092 0.0100 0.971 0.0159 +53V C2 H2B SINGLE n 1.092 0.0100 0.971 0.0159 +53V C12 H12 SINGLE n 1.092 0.0100 0.990 0.0200 +53V C13 H13 SINGLE n 1.092 0.0100 0.973 0.0153 +53V C13 H13A SINGLE n 1.092 0.0100 0.973 0.0153 +53V C13 H13B SINGLE n 1.092 0.0100 0.973 0.0153 +53V C15 H15 SINGLE n 1.085 0.0150 0.945 0.0144 +53V C17 H17 SINGLE n 1.085 0.0150 0.946 0.0105 +53V C26 H26 SINGLE n 1.092 0.0100 0.972 0.0144 +53V C26 H26A SINGLE n 1.092 0.0100 0.972 0.0144 +53V C26 H26B SINGLE n 1.092 0.0100 0.972 0.0144 +53V C21 H21 SINGLE n 1.085 0.0150 0.944 0.0143 +53V C22 H22 SINGLE n 1.085 0.0150 0.945 0.0125 +53V C23 H23 SINGLE n 1.085 0.0150 0.944 0.0143 +53V C27 H27 SINGLE n 1.092 0.0100 0.972 0.0144 +53V C27 H27A SINGLE n 1.092 0.0100 0.972 0.0144 +53V C27 H27B SINGLE n 1.092 0.0100 0.972 0.0144 +53V C19 H19 SINGLE n 1.085 0.0150 0.943 0.0173 +53V C8 H8 SINGLE n 1.092 0.0100 0.969 0.0191 +53V C8 H8A SINGLE n 1.092 0.0100 0.969 0.0191 +53V C8 H8B SINGLE n 1.092 0.0100 0.969 0.0191 +53V N7 HN7 SINGLE n 1.013 0.0120 0.877 0.0200 +53V N7 HN7A SINGLE n 1.013 0.0120 0.877 0.0200 +53V N9 HN9 SINGLE n 1.013 0.0120 0.875 0.0200 +53V N9 HN9A SINGLE n 1.013 0.0120 0.875 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -150,101 +211,102 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -53V C6 C1 N2 120.975 1.50 -53V C6 C1 N9 121.629 1.50 -53V N2 C1 N9 117.395 1.55 -53V O17 C2 H2 109.428 1.50 -53V O17 C2 H2A 109.428 1.50 -53V O17 C2 H2B 109.428 1.50 -53V H2 C2 H2A 109.509 1.50 -53V H2 C2 H2B 109.509 1.50 -53V H2A C2 H2B 109.509 1.50 -53V N4 C3 N7 118.051 1.50 -53V N4 C3 N2 124.155 1.50 -53V N7 C3 N2 117.794 1.50 -53V C1 C6 C10 120.054 1.50 -53V C1 C6 C5 119.892 1.50 -53V C10 C6 C5 120.054 1.50 -53V C13 C12 C14 112.933 2.00 -53V C13 C12 C11 110.326 2.62 -53V C13 C12 H12 108.681 1.50 -53V C14 C12 C11 112.145 2.00 -53V C14 C12 H12 107.683 1.50 -53V C11 C12 H12 106.629 1.50 -53V C12 C13 H13 109.528 1.50 -53V C12 C13 H13A 109.528 1.50 -53V C12 C13 H13B 109.528 1.50 -53V H13 C13 H13A 109.411 1.50 -53V H13 C13 H13B 109.411 1.50 -53V H13A C13 H13B 109.411 1.50 -53V C12 C14 C15 120.589 1.50 -53V C12 C14 C19 120.589 1.50 -53V C15 C14 C19 118.823 1.50 -53V C14 C15 C16 121.011 1.50 -53V C14 C15 H15 119.327 1.50 -53V C16 C15 H15 119.662 1.50 -53V C15 C16 C17 119.855 1.50 -53V C15 C16 O17 119.938 3.00 -53V C17 C16 O17 120.207 3.00 -53V C16 C17 C18 120.019 1.50 -53V C16 C17 H17 119.929 1.50 -53V C18 C17 H17 120.048 1.50 -53V C17 C18 C25 120.700 1.53 -53V C17 C18 C19 118.600 1.50 -53V C25 C18 C19 120.707 1.53 -53V C20 C26 H26 109.524 1.50 -53V C20 C26 H26A 109.524 1.50 -53V C20 C26 H26B 109.524 1.50 -53V H26 C26 H26A 109.348 1.50 -53V H26 C26 H26B 109.348 1.50 -53V H26A C26 H26B 109.348 1.50 -53V C26 C20 C21 119.642 1.50 -53V C26 C20 C25 121.383 1.50 -53V C21 C20 C25 118.975 1.50 -53V C20 C21 C22 121.110 1.50 -53V C20 C21 H21 119.345 1.50 -53V C22 C21 H21 119.545 1.50 -53V C21 C22 C23 120.048 1.50 -53V C21 C22 H22 119.976 1.50 -53V C23 C22 H22 119.976 1.50 -53V C22 C23 C24 121.110 1.50 -53V C22 C23 H23 119.545 1.50 -53V C24 C23 H23 119.345 1.50 -53V C23 C24 C27 119.642 1.50 -53V C23 C24 C25 118.975 1.50 -53V C27 C24 C25 121.383 1.50 -53V C24 C27 H27 109.524 1.50 -53V C24 C27 H27A 109.524 1.50 -53V C24 C27 H27B 109.524 1.50 -53V H27 C27 H27A 109.348 1.50 -53V H27 C27 H27B 109.348 1.50 -53V H27A C27 H27B 109.348 1.50 -53V C18 C25 C20 120.109 2.06 -53V C18 C25 C24 120.109 2.06 -53V C20 C25 C24 119.783 1.50 -53V C14 C19 C18 121.696 1.50 -53V C14 C19 H19 119.195 1.50 -53V C18 C19 H19 119.109 1.50 -53V C2 O17 C16 117.529 1.50 -53V C12 C11 C10 180.000 3.00 -53V C6 C10 C11 176.822 1.59 -53V C6 C5 C8 122.500 2.46 -53V C6 C5 N4 120.348 1.50 -53V C8 C5 N4 117.152 1.50 -53V C5 C8 H8 109.472 1.50 -53V C5 C8 H8A 109.472 1.50 -53V C5 C8 H8B 109.472 1.50 -53V H8 C8 H8A 109.339 1.66 -53V H8 C8 H8B 109.339 1.66 -53V H8A C8 H8B 109.339 1.66 -53V C3 N4 C5 117.291 1.50 -53V C3 N7 HN7 119.826 1.50 -53V C3 N7 HN7A 119.826 1.50 -53V HN7 N7 HN7A 120.348 1.96 -53V C1 N2 C3 117.338 1.50 -53V C1 N9 HN9 119.860 1.50 -53V C1 N9 HN9A 119.860 1.50 -53V HN9 N9 HN9A 120.280 1.85 +53V C6 C1 N2 120.470 1.50 +53V C6 C1 N9 122.435 1.50 +53V N2 C1 N9 117.095 1.50 +53V O17 C2 H2 109.437 1.50 +53V O17 C2 H2A 109.437 1.50 +53V O17 C2 H2B 109.437 1.50 +53V H2 C2 H2A 109.501 1.55 +53V H2 C2 H2B 109.501 1.55 +53V H2A C2 H2B 109.501 1.55 +53V N4 C3 N7 117.248 1.50 +53V N4 C3 N2 125.941 1.50 +53V N7 C3 N2 116.812 1.50 +53V C1 C6 C10 120.298 1.50 +53V C1 C6 C5 119.549 2.35 +53V C10 C6 C5 120.153 2.34 +53V C13 C12 C14 112.514 3.00 +53V C13 C12 C11 110.534 3.00 +53V C13 C12 H12 108.549 2.04 +53V C14 C12 C11 111.872 2.00 +53V C14 C12 H12 107.612 2.01 +53V C11 C12 H12 107.505 3.00 +53V C12 C13 H13 109.481 1.50 +53V C12 C13 H13A 109.481 1.50 +53V C12 C13 H13B 109.481 1.50 +53V H13 C13 H13A 109.394 1.50 +53V H13 C13 H13B 109.394 1.50 +53V H13A C13 H13B 109.394 1.50 +53V C12 C14 C15 120.510 1.87 +53V C12 C14 C19 120.510 1.87 +53V C15 C14 C19 118.980 1.50 +53V C14 C15 C16 120.001 1.50 +53V C14 C15 H15 119.927 1.50 +53V C16 C15 H15 120.072 1.50 +53V C15 C16 C17 120.175 1.50 +53V C15 C16 O17 120.083 3.00 +53V C17 C16 O17 119.741 3.00 +53V C16 C17 C18 120.238 1.50 +53V C16 C17 H17 119.863 1.50 +53V C18 C17 H17 119.899 1.50 +53V C17 C18 C25 120.256 3.00 +53V C17 C18 C19 118.847 1.70 +53V C25 C18 C19 120.897 3.00 +53V C20 C26 H26 109.532 1.50 +53V C20 C26 H26A 109.532 1.50 +53V C20 C26 H26B 109.532 1.50 +53V H26 C26 H26A 109.334 1.91 +53V H26 C26 H26B 109.334 1.91 +53V H26A C26 H26B 109.334 1.91 +53V C26 C20 C21 119.712 1.50 +53V C26 C20 C25 121.326 1.50 +53V C21 C20 C25 118.968 1.50 +53V C20 C21 C22 121.068 1.50 +53V C20 C21 H21 119.365 1.50 +53V C22 C21 H21 119.567 1.50 +53V C21 C22 C23 120.090 1.50 +53V C21 C22 H22 119.955 1.50 +53V C23 C22 H22 119.955 1.50 +53V C22 C23 C24 121.068 1.50 +53V C22 C23 H23 119.567 1.50 +53V C24 C23 H23 119.365 1.50 +53V C23 C24 C27 119.712 1.50 +53V C23 C24 C25 118.968 1.50 +53V C27 C24 C25 121.326 1.50 +53V C24 C27 H27 109.532 1.50 +53V C24 C27 H27A 109.532 1.50 +53V C24 C27 H27B 109.532 1.50 +53V H27 C27 H27A 109.334 1.91 +53V H27 C27 H27B 109.334 1.91 +53V H27A C27 H27B 109.334 1.91 +53V C18 C25 C20 120.081 1.50 +53V C18 C25 C24 120.081 1.50 +53V C20 C25 C24 119.837 1.50 +53V C14 C19 C18 121.759 1.50 +53V C14 C19 H19 119.151 1.50 +53V C18 C19 H19 119.090 1.50 +53V C2 O17 C16 117.513 1.50 +53V C12 C11 C10 180.000 3.00 +53V C6 C10 C11 180.000 3.00 +53V C6 C5 C8 123.230 1.50 +53V C6 C5 N4 120.490 1.50 +53V C8 C5 N4 116.280 1.50 +53V C5 C8 H8 109.472 1.50 +53V C5 C8 H8A 109.472 1.50 +53V C5 C8 H8B 109.472 1.50 +53V H8 C8 H8A 109.327 3.00 +53V H8 C8 H8B 109.327 3.00 +53V H8A C8 H8B 109.327 3.00 +53V C3 N4 C5 116.811 1.50 +53V C3 N7 HN7 119.879 3.00 +53V C3 N7 HN7A 119.879 3.00 +53V HN7 N7 HN7A 120.242 3.00 +53V C1 N2 C3 116.740 1.50 +53V C1 N9 HN9 119.897 3.00 +53V C1 N9 HN9A 119.897 3.00 +53V HN9 N9 HN9A 120.206 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -255,36 +317,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -53V const_56 N9 C1 N2 C3 180.000 10.0 2 -53V sp2_sp2_1 C6 C1 N9 HN9 180.000 5.0 2 -53V const_24 N9 C1 C6 C10 0.000 10.0 2 -53V sp2_sp2_11 C17 C18 C25 C20 180.000 5.0 2 -53V const_17 C17 C18 C19 C14 0.000 10.0 2 -53V sp2_sp3_7 C21 C20 C26 H26 150.000 10.0 6 -53V const_37 C26 C20 C21 C22 180.000 10.0 2 -53V const_64 C26 C20 C25 C18 0.000 10.0 2 -53V const_39 C20 C21 C22 C23 0.000 10.0 2 -53V const_43 C21 C22 C23 C24 0.000 10.0 2 -53V const_48 C22 C23 C24 C27 180.000 10.0 2 -53V sp2_sp3_13 C23 C24 C27 H27 150.000 10.0 6 -53V const_54 C27 C24 C25 C18 0.000 10.0 2 -53V sp3_sp3_2 H2 C2 O17 C16 -60.000 10.0 3 -53V other_tor_3 C6 C10 C11 C12 180.000 10.0 1 -53V sp2_sp3_19 C6 C5 C8 H8 150.000 10.0 6 -53V const_30 C8 C5 N4 C3 180.000 10.0 2 -53V const_32 N7 C3 N4 C5 180.000 10.0 2 -53V sp2_sp2_5 N4 C3 N7 HN7 180.000 5.0 2 -53V const_34 N7 C3 N2 C1 180.000 10.0 2 -53V other_tor_1 C11 C10 C6 C1 90.000 10.0 1 -53V const_28 C8 C5 C6 C10 0.000 10.0 2 -53V sp3_sp3_8 C11 C12 C13 H13 60.000 10.0 3 -53V sp2_sp3_1 C15 C14 C12 C13 150.000 10.0 6 -53V const_59 C12 C14 C19 C18 180.000 10.0 2 -53V const_sp2_sp2_3 C12 C14 C15 C16 180.000 5.0 2 -53V const_sp2_sp2_6 C14 C15 C16 O17 180.000 5.0 2 -53V sp2_sp2_9 C15 C16 O17 C2 180.000 5.0 2 -53V const_11 O17 C16 C17 C18 180.000 10.0 2 -53V const_14 C16 C17 C18 C25 180.000 10.0 2 +53V const_0 N9 C1 N2 C3 180.000 0.0 1 +53V sp2_sp2_1 C6 C1 N9 HN9 180.000 5.0 2 +53V const_1 N9 C1 C6 C10 0.000 0.0 1 +53V sp2_sp2_2 C17 C18 C25 C20 180.000 5.0 2 +53V const_2 C17 C18 C19 C14 0.000 0.0 1 +53V sp2_sp3_1 C21 C20 C26 H26 150.000 20.0 6 +53V const_3 C26 C20 C21 C22 180.000 0.0 1 +53V const_4 C26 C20 C25 C18 0.000 0.0 1 +53V const_5 C20 C21 C22 C23 0.000 0.0 1 +53V const_6 C21 C22 C23 C24 0.000 0.0 1 +53V const_7 C22 C23 C24 C27 180.000 0.0 1 +53V sp2_sp3_2 C23 C24 C27 H27 150.000 20.0 6 +53V const_8 C27 C24 C25 C18 0.000 0.0 1 +53V sp2_sp3_3 H2 C2 O17 C16 -60.000 20.0 3 +53V sp2_sp3_4 C6 C5 C8 H8 150.000 20.0 6 +53V const_9 C8 C5 N4 C3 180.000 0.0 1 +53V const_10 N7 C3 N4 C5 180.000 0.0 1 +53V sp2_sp2_3 N4 C3 N7 HN7 180.000 5.0 2 +53V const_11 N7 C3 N2 C1 180.000 0.0 1 +53V const_12 C8 C5 C6 C10 0.000 0.0 1 +53V sp3_sp3_1 C11 C12 C13 H13 60.000 10.0 3 +53V sp2_sp3_5 C15 C14 C12 C13 150.000 20.0 6 +53V const_13 C12 C14 C19 C18 180.000 0.0 1 +53V const_14 C12 C14 C15 C16 180.000 0.0 1 +53V const_15 C14 C15 C16 O17 180.000 0.0 1 +53V sp2_sp2_4 C15 C16 O17 C2 180.000 5.0 2 +53V const_16 O17 C16 C17 C18 180.000 0.0 1 +53V const_17 C16 C17 C18 C25 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -293,73 +354,100 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -53V chir_1 C12 C11 C14 C13 negative +53V chir_1 C12 C11 C14 C13 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -53V plan-1 C1 0.020 -53V plan-1 C10 0.020 -53V plan-1 C3 0.020 -53V plan-1 C5 0.020 -53V plan-1 C6 0.020 -53V plan-1 C8 0.020 -53V plan-1 N2 0.020 -53V plan-1 N4 0.020 -53V plan-1 N7 0.020 -53V plan-1 N9 0.020 -53V plan-2 C12 0.020 -53V plan-2 C14 0.020 -53V plan-2 C15 0.020 -53V plan-2 C16 0.020 -53V plan-2 C17 0.020 -53V plan-2 C18 0.020 -53V plan-2 C19 0.020 -53V plan-2 C25 0.020 -53V plan-2 H15 0.020 -53V plan-2 H17 0.020 -53V plan-2 H19 0.020 -53V plan-2 O17 0.020 -53V plan-3 C18 0.020 -53V plan-3 C20 0.020 -53V plan-3 C21 0.020 -53V plan-3 C22 0.020 -53V plan-3 C23 0.020 -53V plan-3 C24 0.020 -53V plan-3 C25 0.020 -53V plan-3 C26 0.020 -53V plan-3 C27 0.020 -53V plan-3 H21 0.020 -53V plan-3 H22 0.020 -53V plan-3 H23 0.020 -53V plan-4 C3 0.020 -53V plan-4 HN7 0.020 -53V plan-4 HN7A 0.020 -53V plan-4 N7 0.020 -53V plan-5 C1 0.020 -53V plan-5 HN9 0.020 -53V plan-5 HN9A 0.020 -53V plan-5 N9 0.020 +53V plan-1 C1 0.020 +53V plan-1 C10 0.020 +53V plan-1 C3 0.020 +53V plan-1 C5 0.020 +53V plan-1 C6 0.020 +53V plan-1 C8 0.020 +53V plan-1 N2 0.020 +53V plan-1 N4 0.020 +53V plan-1 N7 0.020 +53V plan-1 N9 0.020 +53V plan-2 C12 0.020 +53V plan-2 C14 0.020 +53V plan-2 C15 0.020 +53V plan-2 C16 0.020 +53V plan-2 C17 0.020 +53V plan-2 C18 0.020 +53V plan-2 C19 0.020 +53V plan-2 C25 0.020 +53V plan-2 H15 0.020 +53V plan-2 H17 0.020 +53V plan-2 H19 0.020 +53V plan-2 O17 0.020 +53V plan-3 C18 0.020 +53V plan-3 C20 0.020 +53V plan-3 C21 0.020 +53V plan-3 C22 0.020 +53V plan-3 C23 0.020 +53V plan-3 C24 0.020 +53V plan-3 C25 0.020 +53V plan-3 C26 0.020 +53V plan-3 C27 0.020 +53V plan-3 H21 0.020 +53V plan-3 H22 0.020 +53V plan-3 H23 0.020 +53V plan-4 C3 0.020 +53V plan-4 HN7 0.020 +53V plan-4 HN7A 0.020 +53V plan-4 N7 0.020 +53V plan-5 C1 0.020 +53V plan-5 HN9 0.020 +53V plan-5 HN9A 0.020 +53V plan-5 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +53V ring-1 C1 YES +53V ring-1 C3 YES +53V ring-1 C6 YES +53V ring-1 C5 YES +53V ring-1 N4 YES +53V ring-1 N2 YES +53V ring-2 C14 YES +53V ring-2 C15 YES +53V ring-2 C16 YES +53V ring-2 C17 YES +53V ring-2 C18 YES +53V ring-2 C19 YES +53V ring-3 C20 YES +53V ring-3 C21 YES +53V ring-3 C22 YES +53V ring-3 C23 YES +53V ring-3 C24 YES +53V ring-3 C25 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -53V SMILES ACDLabs 10.04 C(#CC(c2cc(c1c(cccc1C)C)cc(OC)c2)C)c3c(nc(nc3C)N)N -53V SMILES_CANONICAL CACTVS 3.341 COc1cc(cc(c1)c2c(C)cccc2C)[C@@H](C)C#Cc3c(C)nc(N)nc3N -53V SMILES CACTVS 3.341 COc1cc(cc(c1)c2c(C)cccc2C)[CH](C)C#Cc3c(C)nc(N)nc3N -53V SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cccc(c1c2cc(cc(c2)OC)[C@@H](C)C#Cc3c(nc(nc3N)N)C)C -53V SMILES "OpenEye OEToolkits" 1.5.0 Cc1cccc(c1c2cc(cc(c2)OC)C(C)C#Cc3c(nc(nc3N)N)C)C -53V InChI InChI 1.03 InChI=1S/C24H26N4O/c1-14(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28)/t14-/m0/s1 -53V InChIKey InChI 1.03 XZXVRKHUCSXVBM-AWEZNQCLSA-N +53V SMILES ACDLabs 10.04 "C(#CC(c2cc(c1c(cccc1C)C)cc(OC)c2)C)c3c(nc(nc3C)N)N" +53V SMILES_CANONICAL CACTVS 3.341 "COc1cc(cc(c1)c2c(C)cccc2C)[C@@H](C)C#Cc3c(C)nc(N)nc3N" +53V SMILES CACTVS 3.341 "COc1cc(cc(c1)c2c(C)cccc2C)[CH](C)C#Cc3c(C)nc(N)nc3N" +53V SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1c2cc(cc(c2)OC)[C@@H](C)C#Cc3c(nc(nc3N)N)C)C" +53V SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1c2cc(cc(c2)OC)C(C)C#Cc3c(nc(nc3N)N)C)C" +53V InChI InChI 1.03 "InChI=1S/C24H26N4O/c1-14(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28)/t14-/m0/s1" +53V InChIKey InChI 1.03 XZXVRKHUCSXVBM-AWEZNQCLSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -53V acedrg 243 "dictionary generator" -53V acedrg_database 11 "data source" -53V rdkit 2017.03.2 "Chemoinformatics tool" -53V refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +53V acedrg 326 "dictionary generator" +53V acedrg_database 12 "data source" +53V rdkit 2023.03.3 "Chemoinformatics tool" +53V servalcat 0.4.120 'optimization tool' diff --git a/5/54L.cif b/5/54L.cif index 89d8b2e51..83f6f36ef 100644 --- a/5/54L.cif +++ b/5/54L.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,52 +7,71 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -54L 54L "pent-4-ynoic acid" NON-POLYMER 12 7 . -# +54L 54L "pent-4-ynoic acid" NON-POLYMER 12 7 . + data_comp_54L -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -54L C38 C C 0 15.306 -138.453 23.640 -54L O39 O O 0 15.055 -137.739 24.631 -54L C40 C CH2 0 16.540 -139.338 23.686 -54L C41 C CH2 0 17.733 -138.725 22.986 -54L C42 C CSP 0 18.319 -137.636 23.776 -54L C43 C CSP 0 18.788 -136.731 24.372 -54L O1 O OC -1 14.599 -138.480 22.613 -54L H2 H H 0 16.325 -140.196 23.267 -54L H3 H H 0 16.767 -139.512 24.622 -54L H4 H H 0 17.454 -138.372 22.107 -54L H5 H H 0 18.418 -139.419 22.835 -54L H6 H H 0 19.125 -135.993 24.871 +54L C38 C1 C C 0 -0.281 -0.676 1.486 +54L O39 O1 O O 0 0.397 0.148 2.134 +54L C40 C2 C CH2 0 -1.009 -0.190 0.245 +54L C41 C3 C CH2 0 -0.119 -0.304 -0.992 +54L C42 C4 C CSP 0 0.903 0.744 -1.050 +54L C43 C5 C CSP 0 1.725 1.587 -1.096 +54L O1 O2 O OC -1 -0.393 -1.878 1.804 +54L H2 H2 H H 0 -1.818 -0.725 0.121 +54L H3 H3 H H 0 -1.275 0.743 0.377 +54L H4 H4 H H 0 -0.682 -0.248 -1.800 +54L H5 H5 H H 0 0.322 -1.186 -0.996 +54L H6 H6 H H 0 2.389 2.269 -1.134 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +54L C38 C(CCHH)(O)2 +54L O39 O(CCO) +54L C40 C(CCHH)(COO)(H)2 +54L C41 C(CCHH)(CC)(H)2 +54L C42 C(CCHH)(CH) +54L C43 C(CC)(H) +54L O1 O(CCO) +54L H2 H(CCCH) +54L H3 H(CCCH) +54L H4 H(CCCH) +54L H5 H(CCCH) +54L H6 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -54L C40 C41 SINGLE n 1.511 0.0184 1.511 0.0184 -54L C41 C42 SINGLE n 1.467 0.0186 1.467 0.0186 -54L C38 C40 SINGLE n 1.519 0.0106 1.519 0.0106 -54L C38 O39 DOUBLE n 1.247 0.0187 1.247 0.0187 -54L C42 C43 TRIPLE n 1.180 0.0167 1.180 0.0167 -54L C38 O1 SINGLE n 1.247 0.0187 1.247 0.0187 -54L C40 H2 SINGLE n 1.089 0.0100 0.979 0.0191 -54L C40 H3 SINGLE n 1.089 0.0100 0.979 0.0191 -54L C41 H4 SINGLE n 1.089 0.0100 0.987 0.0188 -54L C41 H5 SINGLE n 1.089 0.0100 0.987 0.0188 -54L C43 H6 SINGLE n 1.048 0.0100 0.950 0.0200 +54L C40 C41 SINGLE n 1.527 0.0176 1.527 0.0176 +54L C41 C42 SINGLE n 1.465 0.0100 1.465 0.0100 +54L C38 C40 SINGLE n 1.518 0.0135 1.518 0.0135 +54L C38 O39 DOUBLE n 1.249 0.0161 1.249 0.0161 +54L C42 C43 TRIPLE n 1.178 0.0132 1.178 0.0132 +54L C38 O1 SINGLE n 1.249 0.0161 1.249 0.0161 +54L C40 H2 SINGLE n 1.092 0.0100 0.978 0.0163 +54L C40 H3 SINGLE n 1.092 0.0100 0.978 0.0163 +54L C41 H4 SINGLE n 1.092 0.0100 0.986 0.0200 +54L C41 H5 SINGLE n 1.092 0.0100 0.986 0.0200 +54L C43 H6 SINGLE n 1.044 0.0220 0.953 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -61,23 +79,24 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -54L C40 C38 O39 118.214 1.64 -54L C40 C38 O1 118.214 1.64 -54L O39 C38 O1 123.571 1.50 -54L C41 C40 C38 111.511 2.91 -54L C41 C40 H2 109.055 1.50 -54L C41 C40 H3 109.055 1.50 -54L C38 C40 H2 108.404 1.50 -54L C38 C40 H3 108.404 1.50 -54L H2 C40 H3 107.521 1.50 -54L C40 C41 C42 110.326 2.62 -54L C40 C41 H4 109.278 1.50 -54L C40 C41 H5 109.278 1.50 -54L C42 C41 H4 108.843 1.50 -54L C42 C41 H5 108.843 1.50 -54L H4 C41 H5 107.879 1.85 -54L C41 C42 C43 177.570 1.50 -54L C42 C43 H6 179.884 1.50 +54L C40 C38 O39 118.251 3.00 +54L C40 C38 O1 118.251 3.00 +54L O39 C38 O1 123.498 1.82 +54L C41 C40 C38 107.984 3.00 +54L C41 C40 H2 109.279 1.50 +54L C41 C40 H3 109.279 1.50 +54L C38 C40 H2 108.472 1.50 +54L C38 C40 H3 108.472 1.50 +54L H2 C40 H3 107.541 1.92 +54L C40 C41 C42 112.171 3.00 +54L C40 C41 H4 109.061 1.50 +54L C40 C41 H5 109.061 1.50 +54L C42 C41 H4 108.996 1.50 +54L C42 C41 H5 108.996 1.50 +54L H4 C41 H5 107.484 3.00 +54L C41 C42 C43 180.000 3.00 +54L C42 C43 H6 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -88,38 +107,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -54L sp2_sp3_2 O39 C38 C40 C41 120.000 10.0 6 -54L sp3_sp3_1 C38 C40 C41 C42 180.000 10.0 3 -54L sp3_sp3_10 C43 C42 C41 C40 180.000 10.0 3 -54L other_tor_1 C41 C42 C43 H6 180.000 10.0 1 +54L sp2_sp3_1 O39 C38 C40 C41 120.000 20.0 6 +54L sp3_sp3_1 C38 C40 C41 C42 180.000 10.0 3 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -54L plan-1 C38 0.020 -54L plan-1 C40 0.020 -54L plan-1 O1 0.020 -54L plan-1 O39 0.020 +54L plan-1 C38 0.020 +54L plan-1 C40 0.020 +54L plan-1 O1 0.020 +54L plan-1 O39 0.020 + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -54L SMILES ACDLabs 12.01 C(CCC#C)(=O)O -54L InChI InChI 1.03 InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h1H,3-4H2,(H,6,7) -54L InChIKey InChI 1.03 MLBYLEUJXUBIJJ-UHFFFAOYSA-N -54L SMILES_CANONICAL CACTVS 3.385 OC(=O)CCC#C -54L SMILES CACTVS 3.385 OC(=O)CCC#C -54L SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 C#CCCC(=O)O -54L SMILES "OpenEye OEToolkits" 1.9.2 C#CCCC(=O)O +54L SMILES ACDLabs 12.01 "C(CCC#C)(=O)O" +54L InChI InChI 1.03 "InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h1H,3-4H2,(H,6,7)" +54L InChIKey InChI 1.03 MLBYLEUJXUBIJJ-UHFFFAOYSA-N +54L SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCC#C" +54L SMILES CACTVS 3.385 "OC(=O)CCC#C" +54L SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C#CCCC(=O)O" +54L SMILES "OpenEye OEToolkits" 1.9.2 "C#CCCC(=O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -54L acedrg 243 "dictionary generator" -54L acedrg_database 11 "data source" -54L rdkit 2017.03.2 "Chemoinformatics tool" -54L refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +54L acedrg 326 "dictionary generator" +54L acedrg_database 12 "data source" +54L rdkit 2023.03.3 "Chemoinformatics tool" +54L servalcat 0.4.120 'optimization tool' diff --git a/5/55V.cif b/5/55V.cif index 36512d25a..8fddec8f2 100644 --- a/5/55V.cif +++ b/5/55V.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,130 +7,187 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -55V 55V 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine NON-POLYMER 50 26 . -# +55V 55V "6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine" NON-POLYMER 50 26 . + data_comp_55V -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -55V C1P C CH3 0 -32.021 21.556 9.136 -55V O1O O O2 0 -32.327 20.627 10.172 -55V C1N C CR6 0 -31.675 19.423 10.158 -55V C1M C CR16 0 -30.296 19.271 10.285 -55V C1Q C CR6 0 -32.490 18.294 10.006 -55V O1V O O2 0 -33.856 18.429 9.879 -55V C1W C CH3 0 -34.314 18.677 8.552 -55V C1R C CR6 0 -31.896 17.025 9.985 -55V O1T O O2 0 -32.758 15.972 9.830 -55V C1U C CH3 0 -32.810 15.001 10.872 -55V C1S C CR16 0 -30.514 16.902 10.112 -55V C1L C CR6 0 -29.687 18.015 10.276 -55V C1J C CT 0 -28.158 17.887 10.407 -55V C1K C CH3 0 -27.505 18.270 9.082 -55V C1X C CH3 0 -27.615 18.783 11.523 -55V C1I C CSP 0 -27.704 16.522 10.727 -55V C1H C CSP 0 -27.336 15.433 11.062 -55V C5 C CR6 0 -26.801 14.169 11.503 -55V C4 C CR6 0 -27.633 13.071 11.694 -55V C1Y C CH3 0 -29.112 13.118 11.460 -55V N3 N NRD6 0 -27.116 11.901 12.107 -55V C2 C CR6 0 -25.781 11.820 12.329 -55V N1Z N NH2 0 -25.290 10.649 12.738 -55V N1 N NRD6 0 -24.910 12.836 12.168 -55V C6 C CR6 0 -25.397 14.017 11.756 -55V N1G N NH2 0 -24.525 15.026 11.597 -55V H1P H H 0 -32.183 21.145 8.271 -55V H1PA H H 0 -31.088 21.817 9.201 -55V H1PB H H 0 -32.584 22.342 9.231 -55V H1M H H 0 -29.765 20.045 10.385 -55V H1W H H 0 -34.048 17.943 7.974 -55V H1WA H H 0 -33.927 19.505 8.224 -55V H1WB H H 0 -35.282 18.752 8.555 -55V H1U H H 0 -33.014 15.439 11.715 -55V H1UA H H 0 -31.952 14.551 10.938 -55V H1UB H H 0 -33.502 14.350 10.670 -55V H1S H H 0 -30.138 16.037 10.093 -55V H1K H H 0 -27.777 17.641 8.391 -55V H1KA H H 0 -26.537 18.246 9.177 -55V H1KB H H 0 -27.782 19.168 8.829 -55V H1X H H 0 -26.705 18.519 11.747 -55V H1XA H H 0 -28.178 18.699 12.312 -55V H1XB H H 0 -27.613 19.710 11.227 -55V H1Y H H 0 -29.503 12.249 11.647 -55V H1YA H H 0 -29.286 13.355 10.534 -55V H1YB H H 0 -29.512 13.783 12.043 -55V HN1Z H H 0 -24.579 10.314 12.349 -55V HN1A H H 0 -25.680 10.219 13.396 -55V HN1G H H 0 -24.036 15.292 12.274 -55V HN1B H H 0 -24.447 15.416 10.815 +55V C1P C1P C CH3 0 -1.290 -1.776 2.936 +55V O1O O1O O O 0 -2.433 -1.237 2.260 +55V C1N C1N C CR6 0 -2.328 -0.529 1.083 +55V C1M C1M C CR16 0 -1.164 -0.223 0.379 +55V C1Q C1Q C CR6 0 -3.570 -0.107 0.605 +55V O1V O1V O O 0 -4.670 -0.459 1.374 +55V C1W C1W C CH3 0 -6.074 -0.221 1.208 +55V C1R C1R C CR6 0 -3.631 0.632 -0.592 +55V O1T O1T O O 0 -4.897 1.006 -0.986 +55V C1U C1U C CH3 0 -5.148 1.769 -2.174 +55V C1S C1S C CR16 0 -2.445 0.919 -1.270 +55V C1L C1L C CR6 0 -1.189 0.509 -0.808 +55V C1J C1J C CT 0 0.111 0.844 -1.592 +55V C1K C1K C CH3 0 0.281 2.356 -1.853 +55V C1X C1X C CH3 0 0.119 0.060 -2.921 +55V C1I C1I C CSP 0 1.321 0.418 -0.845 +55V C1H C1H C CSP 0 2.301 0.080 -0.251 +55V C5 C5 C CR6 0 3.481 -0.328 0.462 +55V C4 C4 C CR6 0 4.572 -0.851 -0.235 +55V C1Y C1Y C CH3 0 4.594 -1.015 -1.729 +55V N3 N3 N N20 0 5.677 -1.235 0.423 +55V C2 C2 C CR6 0 5.682 -1.096 1.767 +55V N1Z N1Z N NH2 0 6.798 -1.486 2.422 +55V N1 N1 N N20 0 4.680 -0.606 2.519 +55V C6 C6 C CR6 0 3.566 -0.216 1.884 +55V N1G N1G N NH2 0 2.574 0.271 2.648 +55V H1P H1P H H 0 -0.833 -2.403 2.351 +55V H1PA H1PA H H 0 -1.580 -2.238 3.740 +55V H1PB H1PB H H 0 -0.685 -1.056 3.177 +55V H1M H1M H H 0 -0.337 -0.518 0.717 +55V H1W H1W H H 0 -6.245 0.735 1.200 +55V H1WA H1WA H H 0 -6.555 -0.626 1.948 +55V H1WB H1WB H H 0 -6.376 -0.617 0.375 +55V H1U H1U H H 0 -4.688 2.622 -2.118 +55V H1UA H1UA H H 0 -6.103 1.924 -2.260 +55V H1UB H1UB H H 0 -4.832 1.278 -2.950 +55V H1S H1S H H 0 -2.487 1.412 -2.074 +55V H1K H1K H H 0 1.137 2.521 -2.289 +55V H1KA H1KA H H 0 0.256 2.835 -1.006 +55V H1KB H1KB H H 0 -0.437 2.679 -2.426 +55V H1X H1X H H 0 -0.594 0.382 -3.502 +55V H1XA H1XA H H 0 -0.020 -0.886 -2.739 +55V H1XB H1XB H H 0 0.976 0.177 -3.369 +55V H1Y H1Y H H 0 5.473 -1.308 -2.015 +55V H1YA H1YA H H 0 4.396 -0.166 -2.152 +55V H1YB H1YB H H 0 3.932 -1.671 -1.993 +55V HN1Z HN1Z H H 0 6.848 -1.415 3.296 +55V HN1A HN1A H H 0 7.481 -1.813 1.977 +55V HN1G HN1G H H 0 2.677 0.319 3.517 +55V HN1B HN1B H H 0 1.820 0.546 2.303 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +55V C1P C(OC[6a])(H)3 +55V O1O O(C[6a]C[6a]2)(CH3) +55V C1N C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|O<2>} +55V C1M C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +55V C1Q C[6a](C[6a]C[6a]O)2(OC){1|C<3>,2|H<1>} +55V O1V O(C[6a]C[6a]2)(CH3) +55V C1W C(OC[6a])(H)3 +55V C1R C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|O<2>} +55V O1T O(C[6a]C[6a]2)(CH3) +55V C1U C(OC[6a])(H)3 +55V C1S C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +55V C1L C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,2|O<2>} +55V C1J C(C[6a]C[6a]2)(CH3)2(CC) +55V C1K C(CC[6a]CC)(H)3 +55V C1X C(CC[6a]CC)(H)3 +55V C1I C(CC[6a]CC)(CC[6a]) +55V C1H C(C[6a]C[6a]2)(CC) +55V C5 C[6a](C[6a]N[6a]C)(C[6a]N[6a]N)(CC){1|C<3>} +55V C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CH3){1|N<2>,2|N<3>} +55V C1Y C(C[6a]C[6a]N[6a])(H)3 +55V N3 N[6a](C[6a]C[6a]C)(C[6a]N[6a]N){1|C<2>,1|C<3>} +55V C2 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|C<4>,1|N<3>} +55V N1Z N(C[6a]N[6a]2)(H)2 +55V N1 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +55V C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<4>,1|N<2>,1|N<3>} +55V N1G N(C[6a]C[6a]N[6a])(H)2 +55V H1P H(CHHO) +55V H1PA H(CHHO) +55V H1PB H(CHHO) +55V H1M H(C[6a]C[6a]2) +55V H1W H(CHHO) +55V H1WA H(CHHO) +55V H1WB H(CHHO) +55V H1U H(CHHO) +55V H1UA H(CHHO) +55V H1UB H(CHHO) +55V H1S H(C[6a]C[6a]2) +55V H1K H(CCHH) +55V H1KA H(CCHH) +55V H1KB H(CCHH) +55V H1X H(CCHH) +55V H1XA H(CCHH) +55V H1XB H(CCHH) +55V H1Y H(CC[6a]HH) +55V H1YA H(CC[6a]HH) +55V H1YB H(CC[6a]HH) +55V HN1Z H(NC[6a]H) +55V HN1A H(NC[6a]H) +55V HN1G H(NC[6a]H) +55V HN1B H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -55V C1P O1O SINGLE n 1.424 0.0117 1.424 0.0117 -55V O1O C1N SINGLE n 1.368 0.0100 1.368 0.0100 -55V C1N C1M DOUBLE y 1.389 0.0100 1.389 0.0100 -55V C1N C1Q SINGLE y 1.397 0.0100 1.397 0.0100 -55V C1M C1L SINGLE y 1.388 0.0100 1.388 0.0100 -55V C1Q O1V SINGLE n 1.377 0.0100 1.377 0.0100 -55V C1Q C1R DOUBLE y 1.397 0.0100 1.397 0.0100 -55V O1V C1W SINGLE n 1.424 0.0117 1.424 0.0117 -55V C1R C1S SINGLE y 1.389 0.0100 1.389 0.0100 -55V C1R O1T SINGLE n 1.368 0.0100 1.368 0.0100 -55V O1T C1U SINGLE n 1.424 0.0117 1.424 0.0117 -55V C1S C1L DOUBLE y 1.388 0.0100 1.388 0.0100 -55V C1L C1J SINGLE n 1.531 0.0100 1.531 0.0100 -55V C1J C1K SINGLE n 1.527 0.0111 1.527 0.0111 -55V C1J C1I SINGLE n 1.470 0.0133 1.470 0.0133 -55V C1J C1X SINGLE n 1.527 0.0111 1.527 0.0111 -55V C1I C1H TRIPLE n 1.195 0.0100 1.195 0.0100 -55V C1H C5 SINGLE n 1.439 0.0120 1.439 0.0120 -55V C5 C4 DOUBLE y 1.376 0.0200 1.376 0.0200 -55V C5 C6 SINGLE y 1.433 0.0100 1.433 0.0100 -55V C4 C1Y SINGLE n 1.497 0.0100 1.497 0.0100 -55V C4 N3 SINGLE y 1.339 0.0100 1.339 0.0100 -55V N3 C2 DOUBLE y 1.350 0.0100 1.350 0.0100 -55V C2 N1Z SINGLE n 1.334 0.0100 1.334 0.0100 -55V C2 N1 SINGLE y 1.342 0.0100 1.342 0.0100 -55V N1 C6 DOUBLE y 1.339 0.0100 1.339 0.0100 -55V C6 N1G SINGLE n 1.343 0.0100 1.343 0.0100 -55V C1P H1P SINGLE n 1.089 0.0100 0.971 0.0157 -55V C1P H1PA SINGLE n 1.089 0.0100 0.971 0.0157 -55V C1P H1PB SINGLE n 1.089 0.0100 0.971 0.0157 -55V C1M H1M SINGLE n 1.082 0.0130 0.945 0.0164 -55V C1W H1W SINGLE n 1.089 0.0100 0.971 0.0157 -55V C1W H1WA SINGLE n 1.089 0.0100 0.971 0.0157 -55V C1W H1WB SINGLE n 1.089 0.0100 0.971 0.0157 -55V C1U H1U SINGLE n 1.089 0.0100 0.971 0.0157 -55V C1U H1UA SINGLE n 1.089 0.0100 0.971 0.0157 -55V C1U H1UB SINGLE n 1.089 0.0100 0.971 0.0157 -55V C1S H1S SINGLE n 1.082 0.0130 0.945 0.0164 -55V C1K H1K SINGLE n 1.089 0.0100 0.973 0.0148 -55V C1K H1KA SINGLE n 1.089 0.0100 0.973 0.0148 -55V C1K H1KB SINGLE n 1.089 0.0100 0.973 0.0148 -55V C1X H1X SINGLE n 1.089 0.0100 0.973 0.0148 -55V C1X H1XA SINGLE n 1.089 0.0100 0.973 0.0148 -55V C1X H1XB SINGLE n 1.089 0.0100 0.973 0.0148 -55V C1Y H1Y SINGLE n 1.089 0.0100 0.971 0.0138 -55V C1Y H1YA SINGLE n 1.089 0.0100 0.971 0.0138 -55V C1Y H1YB SINGLE n 1.089 0.0100 0.971 0.0138 -55V N1Z HN1Z SINGLE n 1.016 0.0100 0.877 0.0200 -55V N1Z HN1A SINGLE n 1.016 0.0100 0.877 0.0200 -55V N1G HN1G SINGLE n 1.016 0.0100 0.877 0.0200 -55V N1G HN1B SINGLE n 1.016 0.0100 0.877 0.0200 +55V C1P O1O SINGLE n 1.424 0.0142 1.424 0.0142 +55V O1O C1N SINGLE n 1.368 0.0100 1.368 0.0100 +55V C1N C1M DOUBLE y 1.389 0.0100 1.389 0.0100 +55V C1N C1Q SINGLE y 1.396 0.0100 1.396 0.0100 +55V C1M C1L SINGLE y 1.389 0.0133 1.389 0.0133 +55V C1Q O1V SINGLE n 1.377 0.0100 1.377 0.0100 +55V C1Q C1R DOUBLE y 1.396 0.0100 1.396 0.0100 +55V O1V C1W SINGLE n 1.424 0.0142 1.424 0.0142 +55V C1R C1S SINGLE y 1.389 0.0100 1.389 0.0100 +55V C1R O1T SINGLE n 1.368 0.0100 1.368 0.0100 +55V O1T C1U SINGLE n 1.424 0.0142 1.424 0.0142 +55V C1S C1L DOUBLE y 1.389 0.0133 1.389 0.0133 +55V C1L C1J SINGLE n 1.537 0.0100 1.537 0.0100 +55V C1J C1K SINGLE n 1.537 0.0100 1.537 0.0100 +55V C1J C1I SINGLE n 1.481 0.0101 1.481 0.0101 +55V C1J C1X SINGLE n 1.537 0.0100 1.537 0.0100 +55V C1I C1H TRIPLE n 1.195 0.0153 1.195 0.0153 +55V C1H C5 SINGLE n 1.437 0.0100 1.437 0.0100 +55V C5 C4 DOUBLE y 1.397 0.0112 1.397 0.0112 +55V C5 C6 SINGLE y 1.426 0.0115 1.426 0.0115 +55V C4 C1Y SINGLE n 1.502 0.0100 1.502 0.0100 +55V C4 N3 SINGLE y 1.341 0.0100 1.341 0.0100 +55V N3 C2 DOUBLE y 1.350 0.0100 1.350 0.0100 +55V C2 N1Z SINGLE n 1.350 0.0100 1.350 0.0100 +55V C2 N1 SINGLE y 1.343 0.0100 1.343 0.0100 +55V N1 C6 DOUBLE y 1.340 0.0100 1.340 0.0100 +55V C6 N1G SINGLE n 1.340 0.0100 1.340 0.0100 +55V C1P H1P SINGLE n 1.092 0.0100 0.971 0.0159 +55V C1P H1PA SINGLE n 1.092 0.0100 0.971 0.0159 +55V C1P H1PB SINGLE n 1.092 0.0100 0.971 0.0159 +55V C1M H1M SINGLE n 1.085 0.0150 0.945 0.0144 +55V C1W H1W SINGLE n 1.092 0.0100 0.971 0.0159 +55V C1W H1WA SINGLE n 1.092 0.0100 0.971 0.0159 +55V C1W H1WB SINGLE n 1.092 0.0100 0.971 0.0159 +55V C1U H1U SINGLE n 1.092 0.0100 0.971 0.0159 +55V C1U H1UA SINGLE n 1.092 0.0100 0.971 0.0159 +55V C1U H1UB SINGLE n 1.092 0.0100 0.971 0.0159 +55V C1S H1S SINGLE n 1.085 0.0150 0.945 0.0144 +55V C1K H1K SINGLE n 1.092 0.0100 0.973 0.0153 +55V C1K H1KA SINGLE n 1.092 0.0100 0.973 0.0153 +55V C1K H1KB SINGLE n 1.092 0.0100 0.973 0.0153 +55V C1X H1X SINGLE n 1.092 0.0100 0.973 0.0153 +55V C1X H1XA SINGLE n 1.092 0.0100 0.973 0.0153 +55V C1X H1XB SINGLE n 1.092 0.0100 0.973 0.0153 +55V C1Y H1Y SINGLE n 1.092 0.0100 0.969 0.0191 +55V C1Y H1YA SINGLE n 1.092 0.0100 0.969 0.0191 +55V C1Y H1YB SINGLE n 1.092 0.0100 0.969 0.0191 +55V N1Z HN1Z SINGLE n 1.013 0.0120 0.877 0.0200 +55V N1Z HN1A SINGLE n 1.013 0.0120 0.877 0.0200 +55V N1G HN1G SINGLE n 1.013 0.0120 0.875 0.0200 +55V N1G HN1B SINGLE n 1.013 0.0120 0.875 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -139,91 +195,92 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -55V O1O C1P H1P 109.428 1.50 -55V O1O C1P H1PA 109.428 1.50 -55V O1O C1P H1PB 109.428 1.50 -55V H1P C1P H1PA 109.509 1.50 -55V H1P C1P H1PB 109.509 1.50 -55V H1PA C1P H1PB 109.509 1.50 -55V C1P O1O C1N 117.276 1.50 -55V O1O C1N C1M 124.897 1.50 -55V O1O C1N C1Q 115.341 1.50 -55V C1M C1N C1Q 119.762 1.50 -55V C1N C1M C1L 121.462 1.50 -55V C1N C1M H1M 119.191 1.50 -55V C1L C1M H1M 119.347 1.50 -55V C1N C1Q O1V 120.343 1.50 -55V C1N C1Q C1R 119.313 1.50 -55V O1V C1Q C1R 120.343 1.50 -55V C1Q O1V C1W 114.431 1.50 -55V O1V C1W H1W 109.428 1.50 -55V O1V C1W H1WA 109.428 1.50 -55V O1V C1W H1WB 109.428 1.50 -55V H1W C1W H1WA 109.509 1.50 -55V H1W C1W H1WB 109.509 1.50 -55V H1WA C1W H1WB 109.509 1.50 -55V C1Q C1R C1S 119.762 1.50 -55V C1Q C1R O1T 115.341 1.50 -55V C1S C1R O1T 124.897 1.50 -55V C1R O1T C1U 117.276 1.50 -55V O1T C1U H1U 109.428 1.50 -55V O1T C1U H1UA 109.428 1.50 -55V O1T C1U H1UB 109.428 1.50 -55V H1U C1U H1UA 109.509 1.50 -55V H1U C1U H1UB 109.509 1.50 -55V H1UA C1U H1UB 109.509 1.50 -55V C1R C1S C1L 121.462 1.50 -55V C1R C1S H1S 119.191 1.50 -55V C1L C1S H1S 119.347 1.50 -55V C1M C1L C1S 118.234 1.50 -55V C1M C1L C1J 120.886 1.71 -55V C1S C1L C1J 120.886 1.71 -55V C1L C1J C1K 111.121 2.06 -55V C1L C1J C1I 110.391 2.26 -55V C1L C1J C1X 111.121 2.06 -55V C1K C1J C1I 110.326 2.62 -55V C1K C1J C1X 110.452 1.50 -55V C1I C1J C1X 110.326 2.62 -55V C1J C1K H1K 109.548 1.50 -55V C1J C1K H1KA 109.548 1.50 -55V C1J C1K H1KB 109.548 1.50 -55V H1K C1K H1KA 109.375 1.50 -55V H1K C1K H1KB 109.375 1.50 -55V H1KA C1K H1KB 109.375 1.50 -55V C1J C1X H1X 109.548 1.50 -55V C1J C1X H1XA 109.548 1.50 -55V C1J C1X H1XB 109.548 1.50 -55V H1X C1X H1XA 109.375 1.50 -55V H1X C1X H1XB 109.375 1.50 -55V H1XA C1X H1XB 109.375 1.50 -55V C1J C1I C1H 180.000 3.00 -55V C1I C1H C5 176.822 1.59 -55V C1H C5 C4 120.054 1.50 -55V C1H C5 C6 120.054 1.50 -55V C4 C5 C6 119.892 1.50 -55V C5 C4 C1Y 122.500 2.46 -55V C5 C4 N3 120.348 1.50 -55V C1Y C4 N3 117.152 1.50 -55V C4 C1Y H1Y 109.472 1.50 -55V C4 C1Y H1YA 109.472 1.50 -55V C4 C1Y H1YB 109.472 1.50 -55V H1Y C1Y H1YA 109.339 1.66 -55V H1Y C1Y H1YB 109.339 1.66 -55V H1YA C1Y H1YB 109.339 1.66 -55V C4 N3 C2 117.291 1.50 -55V N3 C2 N1Z 118.051 1.50 -55V N3 C2 N1 124.155 1.50 -55V N1Z C2 N1 117.794 1.50 -55V C2 N1Z HN1Z 119.826 1.50 -55V C2 N1Z HN1A 119.826 1.50 -55V HN1Z N1Z HN1A 120.348 1.96 -55V C2 N1 C6 117.338 1.50 -55V C5 C6 N1 120.975 1.50 -55V C5 C6 N1G 121.629 1.50 -55V N1 C6 N1G 117.395 1.55 -55V C6 N1G HN1G 119.860 1.50 -55V C6 N1G HN1B 119.860 1.50 -55V HN1G N1G HN1B 120.280 1.85 +55V O1O C1P H1P 109.437 1.50 +55V O1O C1P H1PA 109.437 1.50 +55V O1O C1P H1PB 109.437 1.50 +55V H1P C1P H1PA 109.501 1.55 +55V H1P C1P H1PB 109.501 1.55 +55V H1PA C1P H1PB 109.501 1.55 +55V C1P O1O C1N 117.201 1.50 +55V O1O C1N C1M 124.869 1.50 +55V O1O C1N C1Q 115.289 1.50 +55V C1M C1N C1Q 119.842 1.50 +55V C1N C1M C1L 121.296 1.50 +55V C1N C1M H1M 119.299 1.50 +55V C1L C1M H1M 119.405 1.50 +55V C1N C1Q O1V 120.328 1.50 +55V C1N C1Q C1R 119.344 1.50 +55V O1V C1Q C1R 120.328 1.50 +55V C1Q O1V C1W 114.326 2.47 +55V O1V C1W H1W 109.437 1.50 +55V O1V C1W H1WA 109.437 1.50 +55V O1V C1W H1WB 109.437 1.50 +55V H1W C1W H1WA 109.501 1.55 +55V H1W C1W H1WB 109.501 1.55 +55V H1WA C1W H1WB 109.501 1.55 +55V C1Q C1R C1S 119.842 1.50 +55V C1Q C1R O1T 115.289 1.50 +55V C1S C1R O1T 124.869 1.50 +55V C1R O1T C1U 117.201 1.50 +55V O1T C1U H1U 109.437 1.50 +55V O1T C1U H1UA 109.437 1.50 +55V O1T C1U H1UB 109.437 1.50 +55V H1U C1U H1UA 109.501 1.55 +55V H1U C1U H1UB 109.501 1.55 +55V H1UA C1U H1UB 109.501 1.55 +55V C1R C1S C1L 121.296 1.50 +55V C1R C1S H1S 119.299 1.50 +55V C1L C1S H1S 119.405 1.50 +55V C1M C1L C1S 118.378 1.50 +55V C1M C1L C1J 120.811 1.50 +55V C1S C1L C1J 120.811 1.50 +55V C1L C1J C1K 111.095 3.00 +55V C1L C1J C1I 110.282 1.50 +55V C1L C1J C1X 111.095 3.00 +55V C1K C1J C1I 109.341 1.50 +55V C1K C1J C1X 110.319 1.78 +55V C1I C1J C1X 109.341 1.50 +55V C1J C1K H1K 109.489 1.50 +55V C1J C1K H1KA 109.489 1.50 +55V C1J C1K H1KB 109.489 1.50 +55V H1K C1K H1KA 109.326 1.62 +55V H1K C1K H1KB 109.326 1.62 +55V H1KA C1K H1KB 109.326 1.62 +55V C1J C1X H1X 109.489 1.50 +55V C1J C1X H1XA 109.489 1.50 +55V C1J C1X H1XB 109.489 1.50 +55V H1X C1X H1XA 109.326 1.62 +55V H1X C1X H1XB 109.326 1.62 +55V H1XA C1X H1XB 109.326 1.62 +55V C1J C1I C1H 180.000 3.00 +55V C1I C1H C5 180.000 3.00 +55V C1H C5 C4 120.153 2.34 +55V C1H C5 C6 120.298 1.50 +55V C4 C5 C6 119.549 2.35 +55V C5 C4 C1Y 123.230 1.50 +55V C5 C4 N3 120.490 1.50 +55V C1Y C4 N3 116.280 1.50 +55V C4 C1Y H1Y 109.472 1.50 +55V C4 C1Y H1YA 109.472 1.50 +55V C4 C1Y H1YB 109.472 1.50 +55V H1Y C1Y H1YA 109.327 3.00 +55V H1Y C1Y H1YB 109.327 3.00 +55V H1YA C1Y H1YB 109.327 3.00 +55V C4 N3 C2 116.811 1.50 +55V N3 C2 N1Z 117.248 1.50 +55V N3 C2 N1 125.941 1.50 +55V N1Z C2 N1 116.812 1.50 +55V C2 N1Z HN1Z 119.879 3.00 +55V C2 N1Z HN1A 119.879 3.00 +55V HN1Z N1Z HN1A 120.242 3.00 +55V C2 N1 C6 116.740 1.50 +55V C5 C6 N1 120.470 1.50 +55V C5 C6 N1G 122.435 1.50 +55V N1 C6 N1G 117.095 1.50 +55V C6 N1G HN1G 119.897 3.00 +55V C6 N1G HN1B 119.897 3.00 +55V HN1G N1G HN1B 120.206 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -234,32 +291,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -55V sp3_sp3_2 H1P C1P O1O C1N -60.000 10.0 3 -55V const_11 C1J C1L C1S C1R 180.000 10.0 2 -55V sp2_sp3_2 C1M C1L C1J C1K -90.000 10.0 6 -55V sp3_sp3_16 C1I C1J C1K H1K 60.000 10.0 3 -55V sp3_sp3_28 C1K C1J C1X H1X -60.000 10.0 3 -55V other_tor_1 C5 C1H C1I C1J 180.000 10.0 1 -55V other_tor_2 C1I C1H C5 C4 90.000 10.0 1 -55V const_24 C1Y C4 C5 C1H 0.000 10.0 2 -55V const_40 C1H C5 C6 N1G 0.000 10.0 2 -55V sp2_sp3_7 C5 C4 C1Y H1Y 150.000 10.0 6 -55V const_26 C1Y C4 N3 C2 180.000 10.0 2 -55V sp2_sp2_1 C1M C1N O1O C1P 180.000 5.0 2 -55V const_28 N1Z C2 N3 C4 180.000 10.0 2 -55V sp2_sp2_7 N3 C2 N1Z HN1Z 180.000 5.0 2 -55V const_30 N1Z C2 N1 C6 180.000 10.0 2 -55V const_32 N1G C6 N1 C2 180.000 10.0 2 -55V sp2_sp2_11 C5 C6 N1G HN1G 180.000 5.0 2 -55V const_sp2_sp2_2 C1L C1M C1N O1O 180.000 5.0 2 -55V const_36 O1O C1N C1Q O1V 0.000 10.0 2 -55V const_sp2_sp2_7 C1J C1L C1M C1N 180.000 5.0 2 -55V sp2_sp2_3 C1N C1Q O1V C1W 180.000 5.0 2 -55V const_20 O1V C1Q C1R O1T 0.000 10.0 2 -55V sp3_sp3_6 H1W C1W O1V C1Q -60.000 10.0 3 -55V const_15 O1T C1R C1S C1L 180.000 10.0 2 -55V sp2_sp2_5 C1Q C1R O1T C1U 180.000 5.0 2 -55V sp3_sp3_10 H1U C1U O1T C1R -60.000 10.0 3 +55V sp2_sp3_1 H1P C1P O1O C1N -60.000 20.0 3 +55V const_0 C1J C1L C1S C1R 180.000 0.0 1 +55V sp2_sp3_2 C1M C1L C1J C1K -90.000 20.0 6 +55V sp3_sp3_1 C1I C1J C1K H1K 60.000 10.0 3 +55V sp3_sp3_2 C1K C1J C1X H1X -60.000 10.0 3 +55V const_1 C1Y C4 C5 C1H 0.000 0.0 1 +55V const_2 C1H C5 C6 N1G 0.000 0.0 1 +55V sp2_sp3_3 C5 C4 C1Y H1Y 150.000 20.0 6 +55V const_3 C1Y C4 N3 C2 180.000 0.0 1 +55V sp2_sp2_1 C1M C1N O1O C1P 180.000 5.0 2 +55V const_4 N1Z C2 N3 C4 180.000 0.0 1 +55V sp2_sp2_2 N3 C2 N1Z HN1Z 180.000 5.0 2 +55V const_5 N1Z C2 N1 C6 180.000 0.0 1 +55V const_6 N1G C6 N1 C2 180.000 0.0 1 +55V sp2_sp2_3 C5 C6 N1G HN1G 180.000 5.0 2 +55V const_7 C1L C1M C1N O1O 180.000 0.0 1 +55V const_8 O1O C1N C1Q O1V 0.000 0.0 1 +55V const_9 C1J C1L C1M C1N 180.000 0.0 1 +55V sp2_sp2_4 C1N C1Q O1V C1W 180.000 5.0 2 +55V const_10 O1V C1Q C1R O1T 0.000 0.0 1 +55V sp2_sp3_4 H1W C1W O1V C1Q -60.000 20.0 3 +55V const_11 O1T C1R C1S C1L 180.000 0.0 1 +55V sp2_sp2_5 C1Q C1R O1T C1U 180.000 5.0 2 +55V sp2_sp3_5 H1U C1U O1T C1R -60.000 20.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -268,61 +324,82 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -55V chir_1 C1J C1I C1L C1K both +55V chir_1 C1J C1I C1L C1K both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -55V plan-1 C1J 0.020 -55V plan-1 C1L 0.020 -55V plan-1 C1M 0.020 -55V plan-1 C1N 0.020 -55V plan-1 C1Q 0.020 -55V plan-1 C1R 0.020 -55V plan-1 C1S 0.020 -55V plan-1 H1M 0.020 -55V plan-1 H1S 0.020 -55V plan-1 O1O 0.020 -55V plan-1 O1T 0.020 -55V plan-1 O1V 0.020 -55V plan-2 C1H 0.020 -55V plan-2 C1Y 0.020 -55V plan-2 C2 0.020 -55V plan-2 C4 0.020 -55V plan-2 C5 0.020 -55V plan-2 C6 0.020 -55V plan-2 N1 0.020 -55V plan-2 N1G 0.020 -55V plan-2 N1Z 0.020 -55V plan-2 N3 0.020 -55V plan-3 C2 0.020 -55V plan-3 HN1A 0.020 -55V plan-3 HN1Z 0.020 -55V plan-3 N1Z 0.020 -55V plan-4 C6 0.020 -55V plan-4 HN1B 0.020 -55V plan-4 HN1G 0.020 -55V plan-4 N1G 0.020 +55V plan-1 C1J 0.020 +55V plan-1 C1L 0.020 +55V plan-1 C1M 0.020 +55V plan-1 C1N 0.020 +55V plan-1 C1Q 0.020 +55V plan-1 C1R 0.020 +55V plan-1 C1S 0.020 +55V plan-1 H1M 0.020 +55V plan-1 H1S 0.020 +55V plan-1 O1O 0.020 +55V plan-1 O1T 0.020 +55V plan-1 O1V 0.020 +55V plan-2 C1H 0.020 +55V plan-2 C1Y 0.020 +55V plan-2 C2 0.020 +55V plan-2 C4 0.020 +55V plan-2 C5 0.020 +55V plan-2 C6 0.020 +55V plan-2 N1 0.020 +55V plan-2 N1G 0.020 +55V plan-2 N1Z 0.020 +55V plan-2 N3 0.020 +55V plan-3 C2 0.020 +55V plan-3 HN1A 0.020 +55V plan-3 HN1Z 0.020 +55V plan-3 N1Z 0.020 +55V plan-4 C6 0.020 +55V plan-4 HN1B 0.020 +55V plan-4 HN1G 0.020 +55V plan-4 N1G 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +55V ring-1 C1N YES +55V ring-1 C1M YES +55V ring-1 C1Q YES +55V ring-1 C1R YES +55V ring-1 C1S YES +55V ring-1 C1L YES +55V ring-2 C5 YES +55V ring-2 C4 YES +55V ring-2 N3 YES +55V ring-2 C2 YES +55V ring-2 N1 YES +55V ring-2 C6 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -55V SMILES ACDLabs 10.04 C(#CC(c1cc(OC)c(OC)c(OC)c1)(C)C)c2c(nc(nc2C)N)N -55V SMILES_CANONICAL CACTVS 3.341 COc1cc(cc(OC)c1OC)C(C)(C)C#Cc2c(C)nc(N)nc2N -55V SMILES CACTVS 3.341 COc1cc(cc(OC)c1OC)C(C)(C)C#Cc2c(C)nc(N)nc2N -55V SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(c(nc(n1)N)N)C#CC(C)(C)c2cc(c(c(c2)OC)OC)OC -55V SMILES "OpenEye OEToolkits" 1.5.0 Cc1c(c(nc(n1)N)N)C#CC(C)(C)c2cc(c(c(c2)OC)OC)OC -55V InChI InChI 1.03 InChI=1S/C19H24N4O3/c1-11-13(17(20)23-18(21)22-11)7-8-19(2,3)12-9-14(24-4)16(26-6)15(10-12)25-5/h9-10H,1-6H3,(H4,20,21,22,23) -55V InChIKey InChI 1.03 FJNFXXGWYVMQNA-UHFFFAOYSA-N +55V SMILES ACDLabs 10.04 "C(#CC(c1cc(OC)c(OC)c(OC)c1)(C)C)c2c(nc(nc2C)N)N" +55V SMILES_CANONICAL CACTVS 3.341 "COc1cc(cc(OC)c1OC)C(C)(C)C#Cc2c(C)nc(N)nc2N" +55V SMILES CACTVS 3.341 "COc1cc(cc(OC)c1OC)C(C)(C)C#Cc2c(C)nc(N)nc2N" +55V SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c(nc(n1)N)N)C#CC(C)(C)c2cc(c(c(c2)OC)OC)OC" +55V SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c(nc(n1)N)N)C#CC(C)(C)c2cc(c(c(c2)OC)OC)OC" +55V InChI InChI 1.03 "InChI=1S/C19H24N4O3/c1-11-13(17(20)23-18(21)22-11)7-8-19(2,3)12-9-14(24-4)16(26-6)15(10-12)25-5/h9-10H,1-6H3,(H4,20,21,22,23)" +55V InChIKey InChI 1.03 FJNFXXGWYVMQNA-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -55V acedrg 243 "dictionary generator" -55V acedrg_database 11 "data source" -55V rdkit 2017.03.2 "Chemoinformatics tool" -55V refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +55V acedrg 326 "dictionary generator" +55V acedrg_database 12 "data source" +55V rdkit 2023.03.3 "Chemoinformatics tool" +55V servalcat 0.4.120 'optimization tool' diff --git a/5/58E.cif b/5/58E.cif index 7cd39f371..f04b1e2b8 100644 --- a/5/58E.cif +++ b/5/58E.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,126 +7,180 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -58E 58E (5aS,6S,9aS)-7-hydroxy-2,6,9a-trimethyl-3-(pyridin-3-yl)-4,5,5a,6,9,9a-hexahydro-2H-benzo[g]indazole-8-carbonitrile NON-POLYMER 47 25 . -# +58E 58E "(5aS,6S,9aS)-7-hydroxy-2,6,9a-trimethyl-3-(pyridin-3-yl)-4,5,5a,6,9,9a-hexahydro-2H-benzo[g]indazole-8-carbonitrile" NON-POLYMER 47 25 . + data_comp_58E -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -58E O16 O OH1 0 -23.319 -6.983 13.853 -58E C3 C CR6 0 -23.829 -6.264 12.812 -58E C4 C CH1 0 -23.072 -5.005 12.452 -58E C17 C CH3 0 -21.596 -5.342 12.228 -58E C5 C CH1 0 -23.693 -4.212 11.267 -58E C6 C CH2 0 -23.263 -2.740 11.252 -58E C7 C CH2 0 -23.569 -2.062 9.917 -58E C8 C CR56 0 -24.897 -2.515 9.373 -58E C13 C CR5 0 -25.607 -2.048 8.268 -58E C20 C CR6 0 -25.261 -0.967 7.333 -58E C25 C CR16 0 -26.062 0.168 7.208 -58E C24 C CR16 0 -25.709 1.166 6.320 -58E C23 C CR16 0 -24.557 1.004 5.576 -58E N22 N NRD6 0 -23.764 -0.077 5.673 -58E C21 C CR16 0 -24.117 -1.039 6.538 -58E N12 N NT 0 -26.748 -2.810 8.204 -58E C19 C CH3 0 -27.835 -2.723 7.232 -58E N11 N NRD5 0 -26.802 -3.738 9.204 -58E C9 C CR56 0 -25.653 -3.554 9.907 -58E C10 C CT 0 -25.247 -4.336 11.129 -58E C18 C CH3 0 -26.042 -3.756 12.323 -58E C1 C CH2 0 -25.606 -5.827 10.973 -58E C2 C CR6 0 -25.065 -6.686 12.073 -58E C14 C CSP 0 -25.736 -7.886 12.418 -58E N15 N NSP 0 -26.316 -8.832 12.715 -58E H1 H H 0 -23.062 -6.580 14.569 -58E H2 H H 0 -23.106 -4.416 13.241 -58E H3 H H 0 -21.179 -5.548 13.079 -58E H4 H H 0 -21.143 -4.588 11.825 -58E H5 H H 0 -21.523 -6.111 11.641 -58E H6 H H 0 -23.334 -4.615 10.439 -58E H7 H H 0 -23.719 -2.258 11.972 -58E H8 H H 0 -22.302 -2.683 11.423 -58E H9 H H 0 -22.860 -2.275 9.268 -58E H10 H H 0 -23.583 -1.085 10.039 -58E H11 H H 0 -26.837 0.248 7.727 -58E H12 H H 0 -26.241 1.938 6.226 -58E H13 H H 0 -24.312 1.682 4.970 -58E H14 H H 0 -23.555 -1.813 6.613 -58E H15 H H 0 -28.370 -3.531 7.268 -58E H16 H H 0 -27.466 -2.620 6.342 -58E H17 H H 0 -28.393 -1.958 7.440 -58E H18 H H 0 -26.981 -4.030 12.254 -58E H19 H H 0 -25.989 -2.778 12.310 -58E H20 H H 0 -25.668 -4.088 13.165 -58E H21 H H 0 -25.251 -6.149 10.118 -58E H22 H H 0 -26.581 -5.921 10.945 +58E O16 O1 O OH1 0 -23.537 -6.837 14.045 +58E C3 C1 C CR6 0 -23.852 -6.193 12.898 +58E C4 C2 C CH1 0 -22.974 -5.083 12.354 +58E C17 C3 C CH3 0 -21.604 -5.679 11.990 +58E C5 C4 C CH1 0 -23.644 -4.249 11.223 +58E C6 C5 C CH2 0 -23.085 -2.816 11.107 +58E C7 C6 C CH2 0 -23.556 -2.048 9.864 +58E C8 C7 C CR56 0 -24.910 -2.497 9.363 +58E C13 C8 C CR5 0 -25.658 -2.053 8.197 +58E C20 C9 C CR6 0 -25.309 -0.944 7.277 +58E C25 C10 C CR16 0 -26.196 0.103 7.036 +58E C24 C11 C CR16 0 -25.833 1.150 6.210 +58E C23 C12 C CR16 0 -24.570 1.159 5.686 +58E N22 N1 N N20 0 -23.674 0.198 5.931 +58E C21 C13 C CR16 0 -24.032 -0.806 6.742 +58E N12 N2 N NH0 0 -26.826 -2.746 8.241 +58E C19 C14 C CH3 0 -27.957 -2.749 7.322 +58E N11 N3 N N20 0 -26.804 -3.654 9.261 +58E C9 C15 C CR56 0 -25.656 -3.503 9.942 +58E C10 C16 C CT 0 -25.219 -4.263 11.175 +58E C18 C17 C CH3 0 -25.999 -3.565 12.328 +58E C1 C18 C CH2 0 -25.652 -5.750 11.093 +58E C2 C19 C CR6 0 -25.084 -6.612 12.185 +58E C14 C20 C CSP 0 -25.798 -7.779 12.558 +58E N15 N4 N NSP 0 -26.375 -8.721 12.858 +58E H1 H1 H H 0 -22.849 -6.531 14.478 +58E H2 H2 H H 0 -22.815 -4.467 13.123 +58E H3 H3 H H 0 -21.252 -6.172 12.750 +58E H4 H4 H H 0 -20.987 -4.964 11.758 +58E H5 H5 H H 0 -21.702 -6.280 11.233 +58E H6 H6 H H 0 -23.372 -4.666 10.372 +58E H7 H7 H H 0 -23.336 -2.308 11.907 +58E H8 H8 H H 0 -22.104 -2.854 11.087 +58E H9 H9 H H 0 -23.597 -1.091 10.072 +58E H10 H10 H H 0 -22.898 -2.165 9.147 +58E H11 H11 H H 0 -27.057 0.076 7.402 +58E H12 H12 H H 0 -26.440 1.843 6.018 +58E H13 H13 H H 0 -24.318 1.874 5.127 +58E H14 H14 H H 0 -23.404 -1.496 6.898 +58E H15 H15 H H 0 -28.343 -3.633 7.283 +58E H16 H16 H H 0 -27.659 -2.491 6.442 +58E H17 H17 H H 0 -28.624 -2.123 7.630 +58E H18 H18 H H 0 -25.751 -3.961 13.177 +58E H19 H19 H H 0 -26.953 -3.674 12.190 +58E H20 H20 H H 0 -25.787 -2.620 12.343 +58E H21 H21 H H 0 -25.373 -6.116 10.226 +58E H22 H22 H H 0 -26.632 -5.807 11.121 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +58E O16 O(C[6]C[6]2)(H) +58E C3 C[6](C[6]C[6,6]CH)(C[6]C[6]C)(OH){2|C<4>,3|H<1>} +58E C4 C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(CH3)(H){1|C<2>,1|C<3>,2|H<1>,3|C<4>} +58E C17 C(C[6]C[6,6]C[6]H)(H)3 +58E C5 C[6,6](C[6,6]C[5a,6]C[6]C)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|N<2>,1|O<2>,2|C<3>,4|H<1>} +58E C6 C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5a,6]HH)(H)2{1|H<1>,3|C<3>,3|C<4>} +58E C7 C[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6,6]HH)(H)2{1|C<3>,1|H<1>,1|N<2>,1|N<3>,2|C<4>} +58E C8 C[5a,6](C[5a,6]C[6,6]N[5a])(C[5a]C[6a]N[5a])(C[6]C[6]HH){2|C<3>,2|H<1>,4|C<4>} +58E C13 C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a]C){1|C<3>,1|N<2>,2|C<4>,4|H<1>} +58E C20 C[6a](C[5a]C[5a,6]N[5a])(C[6a]C[6a]H)(C[6a]N[6a]H){1|H<1>,1|N<2>,2|C<3>,2|C<4>} +58E C25 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<3>,1|N<2>,1|N<3>,2|H<1>} +58E C24 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){2|C<3>} +58E C23 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +58E N22 N[6a](C[6a]C[6a]H)2{1|H<1>,2|C<3>} +58E C21 C[6a](C[6a]C[5a]C[6a])(N[6a]C[6a])(H){1|N<3>,2|C<3>,2|H<1>} +58E N12 N[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6])(CH3){2|C<3>,2|C<4>} +58E C19 C(N[5a]C[5a]N[5a])(H)3 +58E N11 N[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]C[5a]C){1|C<3>,4|C<4>} +58E C9 C[5a,6](C[6,6]C[6,6]C[6]C)(C[5a,6]C[5a]C[6])(N[5a]N[5a]){2|C<3>,3|C<4>,5|H<1>} +58E C10 C[6,6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6]2H)(C[6]C[6]HH)(CH3){1|C<2>,1|N<3>,2|C<3>,2|C<4>,3|H<1>} +58E C18 C(C[6,6]C[5a,6]C[6,6]C[6])(H)3 +58E C1 C[6](C[6,6]C[5a,6]C[6,6]C)(C[6]C[6]C)(H)2{1|C<3>,1|H<1>,1|N<2>,1|O<2>,2|C<4>} +58E C2 C[6](C[6]C[6,6]HH)(C[6]C[6]O)(CN){1|C<3>,1|H<1>,3|C<4>} +58E C14 C(C[6]C[6]2)(N) +58E N15 N(CC[6]) +58E H1 H(OC[6]) +58E H2 H(C[6]C[6,6]C[6]C) +58E H3 H(CC[6]HH) +58E H4 H(CC[6]HH) +58E H5 H(CC[6]HH) +58E H6 H(C[6,6]C[6,6]C[6]2) +58E H7 H(C[6]C[6,6]C[6]H) +58E H8 H(C[6]C[6,6]C[6]H) +58E H9 H(C[6]C[5a,6]C[6]H) +58E H10 H(C[6]C[5a,6]C[6]H) +58E H11 H(C[6a]C[6a]2) +58E H12 H(C[6a]C[6a]2) +58E H13 H(C[6a]C[6a]N[6a]) +58E H14 H(C[6a]C[6a]N[6a]) +58E H15 H(CN[5a]HH) +58E H16 H(CN[5a]HH) +58E H17 H(CN[5a]HH) +58E H18 H(CC[6,6]HH) +58E H19 H(CC[6,6]HH) +58E H20 H(CC[6,6]HH) +58E H21 H(C[6]C[6,6]C[6]H) +58E H22 H(C[6]C[6,6]C[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -58E C23 N22 DOUBLE y 1.336 0.0134 1.336 0.0134 -58E C24 C23 SINGLE y 1.374 0.0152 1.374 0.0152 -58E N22 C21 SINGLE y 1.336 0.0100 1.336 0.0100 -58E C25 C24 DOUBLE y 1.380 0.0100 1.380 0.0100 -58E C20 C21 DOUBLE y 1.391 0.0100 1.391 0.0100 -58E C20 C25 SINGLE y 1.392 0.0100 1.392 0.0100 -58E C13 C20 SINGLE n 1.471 0.0100 1.471 0.0100 -58E N12 C19 SINGLE n 1.460 0.0100 1.460 0.0100 -58E C13 N12 SINGLE y 1.376 0.0176 1.376 0.0176 -58E C8 C13 DOUBLE y 1.398 0.0200 1.398 0.0200 -58E N12 N11 SINGLE y 1.365 0.0100 1.365 0.0100 -58E C7 C8 SINGLE n 1.502 0.0100 1.502 0.0100 -58E C8 C9 SINGLE y 1.384 0.0200 1.384 0.0200 -58E N11 C9 DOUBLE y 1.352 0.0200 1.352 0.0200 -58E C6 C7 SINGLE n 1.523 0.0105 1.523 0.0105 -58E C9 C10 SINGLE n 1.504 0.0102 1.504 0.0102 -58E C10 C1 SINGLE n 1.539 0.0100 1.539 0.0100 -58E C1 C2 SINGLE n 1.495 0.0103 1.495 0.0103 -58E C5 C10 SINGLE n 1.556 0.0100 1.556 0.0100 -58E C10 C18 SINGLE n 1.543 0.0100 1.543 0.0100 -58E C5 C6 SINGLE n 1.527 0.0100 1.527 0.0100 -58E C4 C5 SINGLE n 1.545 0.0119 1.545 0.0119 -58E C2 C14 SINGLE n 1.417 0.0100 1.417 0.0100 -58E C3 C2 DOUBLE n 1.499 0.0152 1.499 0.0152 -58E C14 N15 TRIPLE n 1.149 0.0200 1.149 0.0200 -58E C4 C17 SINGLE n 1.528 0.0100 1.528 0.0100 -58E C3 C4 SINGLE n 1.508 0.0100 1.508 0.0100 -58E O16 C3 SINGLE n 1.362 0.0200 1.362 0.0200 -58E O16 H1 SINGLE n 0.966 0.0059 0.861 0.0200 -58E C4 H2 SINGLE n 1.089 0.0100 0.986 0.0129 -58E C17 H3 SINGLE n 1.089 0.0100 0.970 0.0158 -58E C17 H4 SINGLE n 1.089 0.0100 0.970 0.0158 -58E C17 H5 SINGLE n 1.089 0.0100 0.970 0.0158 -58E C5 H6 SINGLE n 1.089 0.0100 0.987 0.0159 -58E C6 H7 SINGLE n 1.089 0.0100 0.980 0.0156 -58E C6 H8 SINGLE n 1.089 0.0100 0.980 0.0156 -58E C7 H9 SINGLE n 1.089 0.0100 0.985 0.0100 -58E C7 H10 SINGLE n 1.089 0.0100 0.985 0.0100 -58E C25 H11 SINGLE n 1.082 0.0130 0.936 0.0105 -58E C24 H12 SINGLE n 1.082 0.0130 0.942 0.0155 -58E C23 H13 SINGLE n 1.082 0.0130 0.942 0.0166 -58E C21 H14 SINGLE n 1.082 0.0130 0.959 0.0200 -58E C19 H15 SINGLE n 1.089 0.0100 0.969 0.0184 -58E C19 H16 SINGLE n 1.089 0.0100 0.969 0.0184 -58E C19 H17 SINGLE n 1.089 0.0100 0.969 0.0184 -58E C18 H18 SINGLE n 1.089 0.0100 0.980 0.0100 -58E C18 H19 SINGLE n 1.089 0.0100 0.980 0.0100 -58E C18 H20 SINGLE n 1.089 0.0100 0.980 0.0100 -58E C1 H21 SINGLE n 1.089 0.0100 0.980 0.0165 -58E C1 H22 SINGLE n 1.089 0.0100 0.980 0.0165 +58E C23 N22 DOUBLE y 1.337 0.0123 1.337 0.0123 +58E C24 C23 SINGLE y 1.373 0.0197 1.373 0.0197 +58E N22 C21 SINGLE y 1.338 0.0100 1.338 0.0100 +58E C25 C24 DOUBLE y 1.383 0.0100 1.383 0.0100 +58E C20 C21 DOUBLE y 1.389 0.0100 1.389 0.0100 +58E C20 C25 SINGLE y 1.391 0.0100 1.391 0.0100 +58E C13 C20 SINGLE n 1.474 0.0100 1.474 0.0100 +58E N12 C19 SINGLE n 1.455 0.0100 1.455 0.0100 +58E C13 N12 SINGLE y 1.352 0.0100 1.352 0.0100 +58E C8 C13 DOUBLE y 1.436 0.0200 1.436 0.0200 +58E N12 N11 SINGLE y 1.363 0.0161 1.363 0.0161 +58E C7 C8 SINGLE n 1.505 0.0100 1.505 0.0100 +58E C8 C9 SINGLE y 1.375 0.0200 1.375 0.0200 +58E N11 C9 DOUBLE y 1.341 0.0200 1.341 0.0200 +58E C6 C7 SINGLE n 1.523 0.0132 1.523 0.0132 +58E C9 C10 SINGLE n 1.506 0.0108 1.506 0.0108 +58E C10 C1 SINGLE n 1.539 0.0100 1.539 0.0100 +58E C1 C2 SINGLE n 1.496 0.0126 1.496 0.0126 +58E C5 C10 SINGLE n 1.556 0.0100 1.556 0.0100 +58E C10 C18 SINGLE n 1.543 0.0100 1.543 0.0100 +58E C5 C6 SINGLE n 1.528 0.0100 1.528 0.0100 +58E C4 C5 SINGLE n 1.537 0.0100 1.537 0.0100 +58E C2 C14 SINGLE n 1.418 0.0102 1.418 0.0102 +58E C3 C2 DOUBLE n 1.464 0.0200 1.464 0.0200 +58E C14 N15 TRIPLE n 1.144 0.0144 1.144 0.0144 +58E C4 C17 SINGLE n 1.530 0.0100 1.530 0.0100 +58E C3 C4 SINGLE n 1.505 0.0100 1.505 0.0100 +58E O16 C3 SINGLE n 1.329 0.0200 1.329 0.0200 +58E O16 H1 SINGLE n 0.966 0.0059 0.867 0.0200 +58E C4 H2 SINGLE n 1.092 0.0100 0.997 0.0100 +58E C17 H3 SINGLE n 1.092 0.0100 0.972 0.0143 +58E C17 H4 SINGLE n 1.092 0.0100 0.972 0.0143 +58E C17 H5 SINGLE n 1.092 0.0100 0.972 0.0143 +58E C5 H6 SINGLE n 1.092 0.0100 0.984 0.0100 +58E C6 H7 SINGLE n 1.092 0.0100 0.981 0.0200 +58E C6 H8 SINGLE n 1.092 0.0100 0.981 0.0200 +58E C7 H9 SINGLE n 1.092 0.0100 0.980 0.0144 +58E C7 H10 SINGLE n 1.092 0.0100 0.980 0.0144 +58E C25 H11 SINGLE n 1.085 0.0150 0.937 0.0115 +58E C24 H12 SINGLE n 1.085 0.0150 0.941 0.0160 +58E C23 H13 SINGLE n 1.085 0.0150 0.942 0.0182 +58E C21 H14 SINGLE n 1.085 0.0150 0.947 0.0200 +58E C19 H15 SINGLE n 1.092 0.0100 0.965 0.0145 +58E C19 H16 SINGLE n 1.092 0.0100 0.965 0.0145 +58E C19 H17 SINGLE n 1.092 0.0100 0.965 0.0145 +58E C18 H18 SINGLE n 1.092 0.0100 0.969 0.0146 +58E C18 H19 SINGLE n 1.092 0.0100 0.969 0.0146 +58E C18 H20 SINGLE n 1.092 0.0100 0.969 0.0146 +58E C1 H21 SINGLE n 1.092 0.0100 0.980 0.0174 +58E C1 H22 SINGLE n 1.092 0.0100 0.980 0.0174 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -135,97 +188,98 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -58E C3 O16 H1 120.000 3.00 -58E C2 C3 C4 123.268 3.00 -58E C2 C3 O16 122.591 3.00 -58E C4 C3 O16 114.141 3.00 -58E C5 C4 C17 113.330 1.88 -58E C5 C4 C3 112.233 2.39 -58E C5 C4 H2 107.407 1.50 -58E C17 C4 C3 110.595 1.50 -58E C17 C4 H2 106.795 1.50 -58E C3 C4 H2 107.412 1.77 -58E C4 C17 H3 109.479 1.50 -58E C4 C17 H4 109.479 1.50 -58E C4 C17 H5 109.479 1.50 -58E H3 C17 H4 109.350 1.50 -58E H3 C17 H5 109.350 1.50 -58E H4 C17 H5 109.350 1.50 -58E C10 C5 C6 110.307 1.50 -58E C10 C5 C4 110.815 2.54 -58E C10 C5 H6 104.885 1.50 -58E C6 C5 C4 112.095 1.50 -58E C6 C5 H6 106.468 1.50 -58E C4 C5 H6 107.185 1.50 -58E C7 C6 C5 110.893 1.66 -58E C7 C6 H7 109.344 1.50 -58E C7 C6 H8 109.344 1.50 -58E C5 C6 H7 109.132 1.50 -58E C5 C6 H8 109.132 1.50 -58E H7 C6 H8 107.853 1.50 -58E C8 C7 C6 109.884 1.50 -58E C8 C7 H9 109.627 1.50 -58E C8 C7 H10 109.627 1.50 -58E C6 C7 H9 109.853 1.50 -58E C6 C7 H10 109.853 1.50 -58E H9 C7 H10 108.071 1.50 -58E C13 C8 C7 129.095 2.05 -58E C13 C8 C9 106.553 1.55 -58E C7 C8 C9 124.353 2.35 -58E C20 C13 N12 124.043 1.71 -58E C20 C13 C8 128.342 1.89 -58E N12 C13 C8 107.615 2.57 -58E C21 C20 C25 117.837 1.50 -58E C21 C20 C13 120.986 1.60 -58E C25 C20 C13 121.178 1.50 -58E C24 C25 C20 120.425 1.50 -58E C24 C25 H11 120.126 1.50 -58E C20 C25 H11 119.449 1.50 -58E C23 C24 C25 118.856 1.50 -58E C23 C24 H12 120.659 1.50 -58E C25 C24 H12 120.485 1.50 -58E N22 C23 C24 123.203 1.50 -58E N22 C23 H13 118.171 1.50 -58E C24 C23 H13 118.626 1.50 -58E C23 N22 C21 116.952 1.50 -58E N22 C21 C20 122.727 1.50 -58E N22 C21 H14 118.555 1.50 -58E C20 C21 H14 118.718 1.50 -58E C19 N12 C13 124.795 3.00 -58E C19 N12 N11 118.244 2.18 -58E C13 N12 N11 112.029 1.50 -58E N12 C19 H15 109.462 1.50 -58E N12 C19 H16 109.462 1.50 -58E N12 C19 H17 109.462 1.50 -58E H15 C19 H16 109.466 1.50 -58E H15 C19 H17 109.466 1.50 -58E H16 C19 H17 109.466 1.50 -58E N12 N11 C9 104.585 1.50 -58E C8 C9 N11 111.087 2.33 -58E C8 C9 C10 124.361 2.42 -58E N11 C9 C10 124.552 2.48 -58E C9 C10 C1 112.738 2.78 -58E C9 C10 C5 107.880 1.69 -58E C9 C10 C18 109.957 2.00 -58E C1 C10 C5 110.815 2.54 -58E C1 C10 C18 109.315 1.50 -58E C5 C10 C18 114.354 1.61 -58E C10 C18 H18 109.456 1.50 -58E C10 C18 H19 109.456 1.50 -58E C10 C18 H20 109.456 1.50 -58E H18 C18 H19 109.484 1.50 -58E H18 C18 H20 109.484 1.50 -58E H19 C18 H20 109.484 1.50 -58E C10 C1 C2 112.233 2.39 -58E C10 C1 H21 108.810 1.50 -58E C10 C1 H22 108.810 1.50 -58E C2 C1 H21 108.921 1.50 -58E C2 C1 H22 108.921 1.50 -58E H21 C1 H22 107.740 1.50 -58E C1 C2 C14 119.093 2.34 -58E C1 C2 C3 121.131 3.00 -58E C14 C2 C3 119.789 2.38 -58E C2 C14 N15 177.512 1.74 +58E C3 O16 H1 109.450 3.00 +58E C2 C3 C4 122.880 3.00 +58E C2 C3 O16 122.128 3.00 +58E C4 C3 O16 114.992 3.00 +58E C5 C4 C17 113.566 3.00 +58E C5 C4 C3 112.312 3.00 +58E C5 C4 H2 107.198 1.50 +58E C17 C4 C3 110.956 3.00 +58E C17 C4 H2 106.681 1.60 +58E C3 C4 H2 107.292 2.45 +58E C4 C17 H3 109.480 1.50 +58E C4 C17 H4 109.480 1.50 +58E C4 C17 H5 109.480 1.50 +58E H3 C17 H4 109.405 1.50 +58E H3 C17 H5 109.405 1.50 +58E H4 C17 H5 109.405 1.50 +58E C10 C5 C6 110.636 1.74 +58E C10 C5 C4 110.849 3.00 +58E C10 C5 H6 104.934 1.50 +58E C6 C5 C4 111.814 1.50 +58E C6 C5 H6 106.389 2.85 +58E C4 C5 H6 107.274 1.50 +58E C7 C6 C5 110.741 2.22 +58E C7 C6 H7 109.299 1.50 +58E C7 C6 H8 109.299 1.50 +58E C5 C6 H7 109.225 1.50 +58E C5 C6 H8 109.225 1.50 +58E H7 C6 H8 107.838 1.50 +58E C8 C7 C6 110.089 1.50 +58E C8 C7 H9 109.564 1.50 +58E C8 C7 H10 109.564 1.50 +58E C6 C7 H9 109.967 1.50 +58E C6 C7 H10 109.967 1.50 +58E H9 C7 H10 108.100 1.50 +58E C13 C8 C7 127.740 3.00 +58E C13 C8 C9 107.619 3.00 +58E C7 C8 C9 124.640 1.50 +58E C20 C13 N12 124.954 3.00 +58E C20 C13 C8 127.753 3.00 +58E N12 C13 C8 107.293 3.00 +58E C21 C20 C25 117.739 1.50 +58E C21 C20 C13 121.384 3.00 +58E C25 C20 C13 120.876 1.50 +58E C24 C25 C20 120.528 1.50 +58E C24 C25 H11 120.065 1.50 +58E C20 C25 H11 119.407 1.50 +58E C23 C24 C25 118.828 1.50 +58E C23 C24 H12 120.634 1.50 +58E C25 C24 H12 120.538 1.50 +58E N22 C23 C24 122.986 2.84 +58E N22 C23 H13 118.293 1.50 +58E C24 C23 H13 118.721 1.50 +58E C23 N22 C21 117.133 1.50 +58E N22 C21 C20 122.787 1.50 +58E N22 C21 H14 118.604 1.50 +58E C20 C21 H14 118.608 1.50 +58E C19 N12 C13 129.781 1.50 +58E C19 N12 N11 120.828 1.50 +58E C13 N12 N11 109.391 1.50 +58E N12 C19 H15 109.542 2.08 +58E N12 C19 H16 109.542 2.08 +58E N12 C19 H17 109.542 2.08 +58E H15 C19 H16 109.386 2.49 +58E H15 C19 H17 109.386 2.49 +58E H16 C19 H17 109.386 2.49 +58E N12 N11 C9 106.325 1.50 +58E C8 C9 N11 109.371 1.50 +58E C8 C9 C10 123.840 3.00 +58E N11 C9 C10 126.789 3.00 +58E C9 C10 C1 112.604 3.00 +58E C9 C10 C5 108.032 2.29 +58E C9 C10 C18 110.170 3.00 +58E C1 C10 C5 107.000 1.50 +58E C1 C10 C18 109.494 1.50 +58E C5 C10 C18 114.361 2.23 +58E C10 C18 H18 109.479 1.50 +58E C10 C18 H19 109.479 1.50 +58E C10 C18 H20 109.479 1.50 +58E H18 C18 H19 109.466 1.50 +58E H18 C18 H20 109.466 1.50 +58E H19 C18 H20 109.466 1.50 +58E C10 C1 C2 112.312 3.00 +58E C10 C1 H21 109.018 1.50 +58E C10 C1 H22 109.018 1.50 +58E C2 C1 H21 108.888 1.50 +58E C2 C1 H22 108.888 1.50 +58E H21 C1 H22 107.762 2.19 +58E C1 C2 C14 118.973 3.00 +58E C1 C2 C3 120.325 1.50 +58E C14 C2 C3 120.702 3.00 +58E C2 C14 N15 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -236,33 +290,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -58E sp2_sp2_9 C2 C3 O16 H1 180.000 5.0 2 -58E const_29 C23 C24 C25 C20 0.000 10.0 2 -58E const_25 N22 C23 C24 C25 0.000 10.0 2 -58E const_23 C24 C23 N22 C21 0.000 10.0 2 -58E const_21 C20 C21 N22 C23 0.000 10.0 2 -58E sp2_sp3_19 C13 N12 C19 H15 150.000 10.0 6 -58E const_14 C9 N11 N12 C19 180.000 10.0 2 -58E const_15 C8 C9 N11 N12 0.000 10.0 2 -58E sp2_sp3_9 C8 C9 C10 C18 -120.000 10.0 6 -58E sp3_sp3_37 C9 C10 C18 H18 180.000 10.0 3 -58E sp3_sp3_3 C2 C1 C10 C18 -60.000 10.0 3 -58E sp2_sp3_29 O16 C3 C4 C17 -60.000 10.0 6 -58E sp2_sp2_4 C14 C2 C3 O16 0.000 5.0 2 -58E sp2_sp3_4 C14 C2 C1 C10 180.000 10.0 6 -58E other_tor_1 N15 C14 C2 C1 90.000 10.0 1 -58E sp3_sp3_55 H3 C17 C4 C5 180.000 10.0 3 -58E sp3_sp3_22 C17 C4 C5 C10 -60.000 10.0 3 -58E sp3_sp3_16 C18 C10 C5 C6 60.000 10.0 3 -58E sp3_sp3_46 C10 C5 C6 C7 180.000 10.0 3 -58E sp3_sp3_28 C5 C6 C7 C8 60.000 10.0 3 -58E sp2_sp3_16 C13 C8 C7 C6 180.000 10.0 6 -58E const_sp2_sp2_1 C13 C8 C9 N11 0.000 5.0 2 -58E const_sp2_sp2_8 C20 C13 C8 C7 0.000 5.0 2 -58E const_12 C20 C13 N12 C19 0.000 10.0 2 -58E sp2_sp2_5 N12 C13 C20 C21 180.000 5.0 2 -58E const_33 C21 C20 C25 C24 0.000 10.0 2 -58E const_17 C25 C20 C21 N22 0.000 10.0 2 +58E sp2_sp2_1 C2 C3 O16 H1 180.000 5.0 2 +58E const_0 C23 C24 C25 C20 0.000 0.0 1 +58E const_1 N22 C23 C24 C25 0.000 0.0 1 +58E const_2 C24 C23 N22 C21 0.000 0.0 1 +58E const_3 C20 C21 N22 C23 0.000 0.0 1 +58E sp2_sp3_1 C13 N12 C19 H15 150.000 20.0 6 +58E const_4 C9 N11 N12 C19 180.000 0.0 1 +58E const_5 C8 C9 N11 N12 0.000 0.0 1 +58E sp2_sp3_2 C8 C9 C10 C18 -120.000 20.0 6 +58E sp3_sp3_1 C9 C10 C18 H18 180.000 10.0 3 +58E sp3_sp3_2 C2 C1 C10 C18 -60.000 10.0 3 +58E sp2_sp3_3 O16 C3 C4 C17 -60.000 20.0 6 +58E sp2_sp2_2 C14 C2 C3 O16 0.000 5.0 1 +58E sp2_sp3_4 C14 C2 C1 C10 180.000 20.0 6 +58E sp3_sp3_3 H3 C17 C4 C5 180.000 10.0 3 +58E sp3_sp3_4 C17 C4 C5 C10 -60.000 10.0 3 +58E sp3_sp3_5 C18 C10 C5 C6 60.000 10.0 3 +58E sp3_sp3_6 C10 C5 C6 C7 180.000 10.0 3 +58E sp3_sp3_7 C5 C6 C7 C8 60.000 10.0 3 +58E sp2_sp3_5 C13 C8 C7 C6 180.000 20.0 6 +58E const_6 C13 C8 C9 N11 0.000 0.0 1 +58E const_7 C20 C13 C8 C7 0.000 0.0 1 +58E const_8 C20 C13 N12 C19 0.000 0.0 1 +58E sp2_sp2_3 N12 C13 C20 C21 180.000 5.0 2 +58E const_9 C21 C20 C25 C24 0.000 0.0 1 +58E const_10 C25 C20 C21 N22 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -271,61 +325,93 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -58E chir_1 C4 C3 C5 C17 positive -58E chir_2 C5 C10 C4 C6 positive -58E chir_3 C10 C9 C5 C1 positive +58E chir_1 C4 C3 C5 C17 positive +58E chir_2 C5 C10 C4 C6 positive +58E chir_3 C10 C9 C5 C1 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -58E plan-1 C13 0.020 -58E plan-1 C20 0.020 -58E plan-1 C21 0.020 -58E plan-1 C23 0.020 -58E plan-1 C24 0.020 -58E plan-1 C25 0.020 -58E plan-1 H11 0.020 -58E plan-1 H12 0.020 -58E plan-1 H13 0.020 -58E plan-1 H14 0.020 -58E plan-1 N22 0.020 -58E plan-2 C10 0.020 -58E plan-2 C13 0.020 -58E plan-2 C19 0.020 -58E plan-2 C20 0.020 -58E plan-2 C7 0.020 -58E plan-2 C8 0.020 -58E plan-2 C9 0.020 -58E plan-2 N11 0.020 -58E plan-2 N12 0.020 -58E plan-3 C2 0.020 -58E plan-3 C3 0.020 -58E plan-3 C4 0.020 -58E plan-3 O16 0.020 -58E plan-4 C1 0.020 -58E plan-4 C14 0.020 -58E plan-4 C2 0.020 -58E plan-4 C3 0.020 +58E plan-1 C13 0.020 +58E plan-1 C20 0.020 +58E plan-1 C21 0.020 +58E plan-1 C23 0.020 +58E plan-1 C24 0.020 +58E plan-1 C25 0.020 +58E plan-1 H11 0.020 +58E plan-1 H12 0.020 +58E plan-1 H13 0.020 +58E plan-1 H14 0.020 +58E plan-1 N22 0.020 +58E plan-2 C10 0.020 +58E plan-2 C13 0.020 +58E plan-2 C19 0.020 +58E plan-2 C20 0.020 +58E plan-2 C7 0.020 +58E plan-2 C8 0.020 +58E plan-2 C9 0.020 +58E plan-2 N11 0.020 +58E plan-2 N12 0.020 +58E plan-3 C2 0.020 +58E plan-3 C3 0.020 +58E plan-3 C4 0.020 +58E plan-3 O16 0.020 +58E plan-4 C1 0.020 +58E plan-4 C14 0.020 +58E plan-4 C2 0.020 +58E plan-4 C3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +58E ring-1 C20 YES +58E ring-1 C25 YES +58E ring-1 C24 YES +58E ring-1 C23 YES +58E ring-1 N22 YES +58E ring-1 C21 YES +58E ring-2 C8 YES +58E ring-2 C13 YES +58E ring-2 N12 YES +58E ring-2 N11 YES +58E ring-2 C9 YES +58E ring-3 C5 NO +58E ring-3 C6 NO +58E ring-3 C7 NO +58E ring-3 C8 NO +58E ring-3 C9 NO +58E ring-3 C10 NO +58E ring-4 C3 NO +58E ring-4 C4 NO +58E ring-4 C5 NO +58E ring-4 C10 NO +58E ring-4 C1 NO +58E ring-4 C2 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -58E SMILES ACDLabs 12.01 OC=4C(C)C3CCc1c(nn(c1c2cccnc2)C)C3(C)CC=4C#N -58E InChI InChI 1.03 InChI=1S/C20H22N4O/c1-12-16-7-6-15-17(13-5-4-8-22-11-13)24(3)23-19(15)20(16,2)9-14(10-21)18(12)25/h4-5,8,11-12,16,25H,6-7,9H2,1-3H3/t12-,16-,20-/m0/s1 -58E InChIKey InChI 1.03 IQRJTLOGKWCNQB-APXLUKDGSA-N -58E SMILES_CANONICAL CACTVS 3.385 C[C@H]1[C@@H]2CCc3c(nn(C)c3c4cccnc4)[C@@]2(C)CC(=C1O)C#N -58E SMILES CACTVS 3.385 C[CH]1[CH]2CCc3c(nn(C)c3c4cccnc4)[C]2(C)CC(=C1O)C#N -58E SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 C[C@H]1[C@@H]2CCc3c(n(nc3[C@]2(CC(=C1O)C#N)C)C)c4cccnc4 -58E SMILES "OpenEye OEToolkits" 1.9.2 CC1C2CCc3c(n(nc3C2(CC(=C1O)C#N)C)C)c4cccnc4 +58E SMILES ACDLabs 12.01 "OC=4C(C)C3CCc1c(nn(c1c2cccnc2)C)C3(C)CC=4C#N" +58E InChI InChI 1.03 "InChI=1S/C20H22N4O/c1-12-16-7-6-15-17(13-5-4-8-22-11-13)24(3)23-19(15)20(16,2)9-14(10-21)18(12)25/h4-5,8,11-12,16,25H,6-7,9H2,1-3H3/t12-,16-,20-/m0/s1" +58E InChIKey InChI 1.03 IQRJTLOGKWCNQB-APXLUKDGSA-N +58E SMILES_CANONICAL CACTVS 3.385 "C[C@H]1[C@@H]2CCc3c(nn(C)c3c4cccnc4)[C@@]2(C)CC(=C1O)C#N" +58E SMILES CACTVS 3.385 "C[CH]1[CH]2CCc3c(nn(C)c3c4cccnc4)[C]2(C)CC(=C1O)C#N" +58E SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H]1[C@@H]2CCc3c(n(nc3[C@]2(CC(=C1O)C#N)C)C)c4cccnc4" +58E SMILES "OpenEye OEToolkits" 1.9.2 "CC1C2CCc3c(n(nc3C2(CC(=C1O)C#N)C)C)c4cccnc4" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -58E acedrg 243 "dictionary generator" -58E acedrg_database 11 "data source" -58E rdkit 2017.03.2 "Chemoinformatics tool" -58E refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +58E acedrg 326 "dictionary generator" +58E acedrg_database 12 "data source" +58E rdkit 2023.03.3 "Chemoinformatics tool" +58E servalcat 0.4.120 'optimization tool' diff --git a/5/58H.cif b/5/58H.cif index 97580e76a..0c1d3caf5 100644 --- a/5/58H.cif +++ b/5/58H.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,158 +7,228 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -58H 58H "methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-{[4-(3-hydroxypenta-1,4-diyn-3-yl)piperidin-1-yl]methyl}-2-(pyridin-2-yl)-1,4-dihydropyrimidine-5-carboxylate" NON-POLYMER 63 37 . -# +58H 58H "methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-{[4-(3-hydroxypenta-1,4-diyn-3-yl)piperidin-1-yl]methyl}-2-(pyridin-2-yl)-1,4-dihydropyrimidine-5-carboxylate" NON-POLYMER 63 37 . + data_comp_58H -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -58H C14 C CSP 0 188.430 -4.054 236.769 -58H C11 C CH2 0 188.342 -6.737 238.277 -58H CL3 CL CL 0 190.989 -10.963 240.008 -58H C01 C CH3 0 186.614 -12.164 238.489 -58H O02 O O2 0 188.060 -12.098 238.394 -58H C03 C C 0 188.617 -12.400 237.215 -58H C04 C CR6 0 189.916 -11.748 237.028 -58H C05 C CR6 0 190.036 -10.457 236.606 -58H C06 C CH2 0 188.869 -9.535 236.368 -58H N07 N NT 0 188.179 -9.151 237.608 -58H C08 C CH2 0 186.782 -8.756 237.375 -58H C09 C CH2 0 186.661 -7.468 236.576 -58H C10 C CH1 0 187.750 -6.439 236.898 -58H C12 C CH2 0 188.915 -8.142 238.390 -58H C13 C CT 0 187.279 -4.970 236.749 -58H C15 C CSP 0 189.350 -3.318 236.777 -58H O16 O OH1 0 186.396 -4.609 237.804 -58H C17 C CSP 0 186.621 -4.746 235.451 -58H C18 C CSP 0 186.090 -4.574 234.414 -58H N19 N NR6 0 191.289 -9.961 236.375 -58H C20 C CR6 0 192.420 -10.556 236.865 -58H C21 C CR6 0 193.689 -9.797 236.881 -58H C22 C CR16 0 194.848 -10.323 236.313 -58H C23 C CR16 0 196.006 -9.565 236.357 -58H C24 C CR16 0 195.977 -8.320 236.954 -58H C25 C CR16 0 194.783 -7.876 237.490 -58H N26 N NRD6 0 193.642 -8.589 237.464 -58H N27 N NRD6 0 192.420 -11.754 237.320 -58H C28 C CH1 0 191.169 -12.543 237.312 -58H C29 C CR6 0 191.088 -13.328 238.620 -58H C30 C CR6 0 191.004 -12.701 239.868 -58H C32 C CR16 0 190.931 -13.433 241.046 -58H C33 C CR6 0 190.941 -14.804 240.958 -58H C35 C CR16 0 191.021 -15.469 239.765 -58H C36 C CR16 0 191.094 -14.721 238.598 -58H O37 O O 0 188.101 -13.145 236.411 -58H F34 F F 0 190.870 -15.520 242.108 -58H H1 H H 0 189.055 -6.096 238.468 -58H H2 H H 0 187.650 -6.620 238.959 -58H H3 H H 0 186.331 -13.092 238.461 -58H H4 H H 0 186.215 -11.681 237.748 -58H H5 H H 0 186.329 -11.765 239.326 -58H H6 H H 0 188.239 -9.978 235.764 -58H H7 H H 0 189.186 -8.729 235.913 -58H H9 H H 0 186.335 -8.647 238.233 -58H H10 H H 0 186.325 -9.470 236.897 -58H H11 H H 0 185.780 -7.081 236.751 -58H H12 H H 0 186.704 -7.684 235.624 -58H H13 H H 0 188.473 -6.570 236.240 -58H H14 H H 0 188.903 -8.410 239.325 -58H H15 H H 0 189.846 -8.123 238.106 -58H H16 H H 0 190.092 -2.720 236.790 -58H H17 H H 0 185.652 -5.008 237.732 -58H H18 H H 0 185.651 -4.437 233.581 -58H H8 H H 0 191.382 -9.235 235.882 -58H H19 H H 0 194.844 -11.179 235.910 -58H H20 H H 0 196.807 -9.895 235.982 -58H H21 H H 0 196.753 -7.785 236.996 -58H H22 H H 0 194.762 -7.024 237.899 -58H H26 H H 0 191.265 -13.201 236.590 -58H H23 H H 0 190.875 -12.993 241.881 -58H H24 H H 0 191.026 -16.409 239.736 -58H H25 H H 0 191.149 -15.166 237.770 +58H C14 C1 C CSP 0 188.224 -3.711 237.130 +58H C11 C2 C CH2 0 188.352 -6.516 238.349 +58H CL3 CL1 CL CL 0 191.108 -11.103 239.997 +58H C01 C3 C CH3 0 186.424 -12.648 237.898 +58H O02 O1 O O 0 187.654 -11.928 237.624 +58H C03 C4 C C 0 188.705 -12.604 237.124 +58H C04 C5 C CR6 0 189.947 -11.806 237.029 +58H C05 C6 C CR6 0 190.040 -10.459 236.791 +58H C06 C7 C CH2 0 188.898 -9.490 236.470 +58H N07 N1 N N30 0 188.171 -8.960 237.656 +58H C08 C8 C CH2 0 186.773 -8.574 237.367 +58H C09 C9 C CH2 0 186.624 -7.246 236.624 +58H C10 C10 C CH1 0 187.673 -6.165 237.003 +58H C12 C11 C CH2 0 188.923 -7.932 238.413 +58H C13 C12 C CT 0 187.145 -4.694 236.894 +58H C15 C13 C CSP 0 189.080 -2.927 237.325 +58H O16 O2 O OH1 0 186.155 -4.407 237.876 +58H C17 C14 C CSP 0 186.608 -4.435 235.539 +58H C18 C15 C CSP 0 186.192 -4.230 234.457 +58H N19 N2 N NH1 0 191.299 -9.867 236.771 +58H C20 C16 C CR6 0 192.471 -10.562 236.931 +58H C21 C17 C CR6 0 193.746 -9.786 236.811 +58H C22 C18 C CR16 0 194.988 -10.385 236.967 +58H C23 C19 C CR16 0 196.121 -9.601 236.840 +58H C24 C20 C CR16 0 195.985 -8.264 236.564 +58H C25 C21 C CR16 0 194.718 -7.749 236.423 +58H N26 N3 N N20 0 193.601 -8.479 236.541 +58H N27 N4 N N20 0 192.467 -11.835 237.156 +58H C28 C22 C CH1 0 191.223 -12.614 237.240 +58H C29 C23 C CR6 0 191.248 -13.421 238.541 +58H C30 C24 C CR6 0 191.206 -12.834 239.808 +58H C32 C25 C CR16 0 191.235 -13.589 240.971 +58H C33 C26 C CR6 0 191.312 -14.950 240.854 +58H C35 C27 C CR16 0 191.360 -15.586 239.641 +58H C36 C28 C CR16 0 191.331 -14.809 238.493 +58H O37 O3 O O 0 188.651 -13.796 236.886 +58H F34 F1 F F 0 191.340 -15.693 241.989 +58H H1 H1 H H 0 187.703 -6.395 239.079 +58H H2 H2 H H 0 189.088 -5.884 238.506 +58H H3 H3 H H 0 186.087 -13.039 237.076 +58H H4 H4 H H 0 185.763 -12.032 238.255 +58H H5 H5 H H 0 186.595 -13.347 238.550 +58H H6 H6 H H 0 188.266 -9.962 235.888 +58H H7 H7 H H 0 189.250 -8.739 235.946 +58H H9 H9 H H 0 186.348 -9.274 236.838 +58H H10 H10 H H 0 186.278 -8.523 238.208 +58H H11 H11 H H 0 186.690 -7.420 235.659 +58H H12 H12 H H 0 185.723 -6.894 236.798 +58H H13 H13 H H 0 188.382 -6.228 236.314 +58H H14 H14 H H 0 188.949 -8.206 239.347 +58H H15 H15 H H 0 189.844 -7.903 238.102 +58H H16 H16 H H 0 189.772 -2.291 237.484 +58H H17 H17 H H 0 185.396 -4.734 237.685 +58H H18 H18 H H 0 185.858 -4.063 233.581 +58H H8 H8 H H 0 191.364 -8.998 236.659 +58H H19 H19 H H 0 195.063 -11.306 237.157 +58H H20 H20 H H 0 196.977 -9.982 236.942 +58H H21 H21 H H 0 196.743 -7.710 236.473 +58H H22 H22 H H 0 194.625 -6.829 236.233 +58H H26 H26 H H 0 191.274 -13.247 236.488 +58H H23 H23 H H 0 191.202 -13.168 241.817 +58H H24 H24 H H 0 191.413 -16.524 239.589 +58H H25 H25 H H 0 191.363 -15.234 237.654 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +58H C14 C(CC[6]CO)(CH) +58H C11 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +58H CL3 Cl(C[6a]C[6a]2) +58H C01 C(OC)(H)3 +58H O02 O(CC[6]O)(CH3) +58H C03 C(C[6]C[6]2)(OC)(O) +58H C04 C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(COO){1|H<1>,3|C<3>} +58H C05 C[6](C[6]C[6]C)(N[6]C[6]H)(CN[6]HH){1|H<1>,1|N<2>,2|C<3>} +58H C06 C(C[6]C[6]N[6])(N[6]C[6]2)(H)2 +58H N07 N[6](C[6]C[6]HH)2(CC[6]HH){1|C<4>,4|H<1>} +58H C08 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{2|C<4>,3|H<1>} +58H C09 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +58H C10 C[6](C[6]C[6]HH)2(CCCO)(H){1|N<3>,4|H<1>} +58H C12 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{2|C<4>,3|H<1>} +58H C13 C(C[6]C[6]2H)(CC)2(OH) +58H C15 C(CC)(H) +58H O16 O(CC[6]CC)(H) +58H C17 C(CC[6]CO)(CH) +58H C18 C(CC)(H) +58H N19 N[6](C[6]C[6a]N[6])(C[6]C[6]C)(H){1|C<4>,1|N<2>,2|C<3>} +58H C20 C[6](C[6a]C[6a]N[6a])(N[6]C[6]H)(N[6]C[6]){1|C<4>,2|H<1>,4|C<3>} +58H C21 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(C[6]N[6]2){1|C<4>,2|C<3>,3|H<1>} +58H C22 C[6a](C[6a]N[6a]C[6])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +58H C23 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +58H C24 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +58H C25 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +58H N26 N[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H){1|C<3>,1|N<2>,1|N<3>,2|H<1>} +58H N27 N[6](C[6]C[6a]C[6]H)(C[6]C[6a]N[6]){1|H<1>,1|N<2>,5|C<3>} +58H C28 C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6])(H){1|Cl<1>,1|C<4>,1|H<1>,1|N<3>,3|C<3>} +58H C29 C[6a](C[6]C[6]N[6]H)(C[6a]C[6a]Cl)(C[6a]C[6a]H){2|H<1>,4|C<3>} +58H C30 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(Cl){1|F<1>,1|N<2>,2|C<3>,2|H<1>} +58H C32 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]F)(H){1|C<3>,1|C<4>,1|H<1>} +58H C33 C[6a](C[6a]C[6a]H)2(F){1|Cl<1>,1|C<3>,1|H<1>} +58H C35 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +58H C36 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|Cl<1>,1|F<1>,1|H<1>,1|N<2>,2|C<3>} +58H O37 O(CC[6]O) +58H F34 F(C[6a]C[6a]2) +58H H1 H(C[6]C[6]2H) +58H H2 H(C[6]C[6]2H) +58H H3 H(CHHO) +58H H4 H(CHHO) +58H H5 H(CHHO) +58H H6 H(CC[6]N[6]H) +58H H7 H(CC[6]N[6]H) +58H H9 H(C[6]C[6]N[6]H) +58H H10 H(C[6]C[6]N[6]H) +58H H11 H(C[6]C[6]2H) +58H H12 H(C[6]C[6]2H) +58H H13 H(C[6]C[6]2C) +58H H14 H(C[6]C[6]N[6]H) +58H H15 H(C[6]C[6]N[6]H) +58H H16 H(CC) +58H H17 H(OC) +58H H18 H(CC) +58H H8 H(N[6]C[6]2) +58H H19 H(C[6a]C[6a]2) +58H H20 H(C[6a]C[6a]2) +58H H21 H(C[6a]C[6a]2) +58H H22 H(C[6a]C[6a]N[6a]) +58H H26 H(C[6]C[6a]C[6]N[6]) +58H H23 H(C[6a]C[6a]2) +58H H24 H(C[6a]C[6a]2) +58H H25 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -58H C17 C18 TRIPLE n 1.178 0.0123 1.178 0.0123 -58H C14 C15 TRIPLE n 1.178 0.0123 1.178 0.0123 -58H C13 C17 SINGLE n 1.470 0.0133 1.470 0.0133 -58H C14 C13 SINGLE n 1.470 0.0133 1.470 0.0133 -58H C03 O37 DOUBLE n 1.209 0.0129 1.209 0.0129 -58H C10 C13 SINGLE n 1.532 0.0150 1.532 0.0150 -58H C13 O16 SINGLE n 1.417 0.0200 1.417 0.0200 -58H C25 N26 DOUBLE y 1.341 0.0100 1.341 0.0100 -58H C21 N26 SINGLE y 1.339 0.0100 1.339 0.0100 -58H C05 C06 SINGLE n 1.502 0.0101 1.502 0.0101 -58H C06 N07 SINGLE n 1.464 0.0100 1.464 0.0100 -58H C05 N19 SINGLE n 1.357 0.0151 1.357 0.0151 -58H N19 C20 SINGLE n 1.364 0.0142 1.364 0.0142 -58H C09 C10 SINGLE n 1.524 0.0110 1.524 0.0110 -58H C11 C10 SINGLE n 1.524 0.0110 1.524 0.0110 -58H C04 C05 DOUBLE n 1.356 0.0100 1.356 0.0100 -58H C24 C25 SINGLE y 1.376 0.0130 1.376 0.0130 -58H C20 N27 DOUBLE n 1.279 0.0100 1.279 0.0100 -58H C20 C21 SINGLE n 1.478 0.0100 1.478 0.0100 -58H C03 C04 SINGLE n 1.462 0.0118 1.462 0.0118 -58H C04 C28 SINGLE n 1.501 0.0118 1.501 0.0118 -58H N27 C28 SINGLE n 1.473 0.0112 1.473 0.0112 -58H O02 C03 SINGLE n 1.333 0.0138 1.333 0.0138 -58H C28 C29 SINGLE n 1.521 0.0100 1.521 0.0100 -58H C21 C22 DOUBLE y 1.390 0.0100 1.390 0.0100 -58H C08 C09 SINGLE n 1.517 0.0100 1.517 0.0100 -58H C23 C24 DOUBLE y 1.374 0.0129 1.374 0.0129 -58H C22 C23 SINGLE y 1.381 0.0100 1.381 0.0100 -58H C11 C12 SINGLE n 1.517 0.0100 1.517 0.0100 -58H N07 C08 SINGLE n 1.464 0.0100 1.464 0.0100 -58H N07 C12 SINGLE n 1.464 0.0100 1.464 0.0100 -58H C01 O02 SINGLE n 1.448 0.0100 1.448 0.0100 -58H C29 C36 SINGLE y 1.386 0.0100 1.386 0.0100 -58H C35 C36 DOUBLE y 1.384 0.0100 1.384 0.0100 -58H C29 C30 DOUBLE y 1.389 0.0100 1.389 0.0100 -58H C33 C35 SINGLE y 1.367 0.0111 1.367 0.0111 -58H CL3 C30 SINGLE n 1.742 0.0100 1.742 0.0100 -58H C30 C32 SINGLE y 1.385 0.0100 1.385 0.0100 -58H C32 C33 DOUBLE y 1.373 0.0100 1.373 0.0100 -58H C33 F34 SINGLE n 1.357 0.0100 1.357 0.0100 -58H C11 H1 SINGLE n 1.089 0.0100 0.978 0.0101 -58H C11 H2 SINGLE n 1.089 0.0100 0.978 0.0101 -58H C01 H3 SINGLE n 1.089 0.0100 0.970 0.0175 -58H C01 H4 SINGLE n 1.089 0.0100 0.970 0.0175 -58H C01 H5 SINGLE n 1.089 0.0100 0.970 0.0175 -58H C06 H6 SINGLE n 1.089 0.0100 0.979 0.0148 -58H C06 H7 SINGLE n 1.089 0.0100 0.979 0.0148 -58H C08 H9 SINGLE n 1.089 0.0100 0.973 0.0129 -58H C08 H10 SINGLE n 1.089 0.0100 0.973 0.0129 -58H C09 H11 SINGLE n 1.089 0.0100 0.978 0.0101 -58H C09 H12 SINGLE n 1.089 0.0100 0.978 0.0101 -58H C10 H13 SINGLE n 1.089 0.0100 0.988 0.0163 -58H C12 H14 SINGLE n 1.089 0.0100 0.973 0.0129 -58H C12 H15 SINGLE n 1.089 0.0100 0.973 0.0129 -58H C15 H16 SINGLE n 1.048 0.0100 0.950 0.0200 -58H O16 H17 SINGLE n 0.970 0.0120 0.848 0.0200 -58H C18 H18 SINGLE n 1.048 0.0100 0.950 0.0200 -58H N19 H8 SINGLE n 1.016 0.0100 0.882 0.0200 -58H C22 H19 SINGLE n 1.082 0.0130 0.947 0.0133 -58H C23 H20 SINGLE n 1.082 0.0130 0.944 0.0200 -58H C24 H21 SINGLE n 1.082 0.0130 0.944 0.0200 -58H C25 H22 SINGLE n 1.082 0.0130 0.945 0.0200 -58H C28 H26 SINGLE n 1.089 0.0100 0.982 0.0100 -58H C32 H23 SINGLE n 1.082 0.0130 0.946 0.0100 -58H C35 H24 SINGLE n 1.082 0.0130 0.940 0.0141 -58H C36 H25 SINGLE n 1.082 0.0130 0.941 0.0171 +58H C17 C18 TRIPLE n 1.177 0.0127 1.177 0.0127 +58H C14 C15 TRIPLE n 1.177 0.0127 1.177 0.0127 +58H C13 C17 SINGLE n 1.479 0.0117 1.479 0.0117 +58H C14 C13 SINGLE n 1.479 0.0117 1.479 0.0117 +58H C03 O37 DOUBLE n 1.210 0.0126 1.210 0.0126 +58H C10 C13 SINGLE n 1.532 0.0169 1.532 0.0169 +58H C13 O16 SINGLE n 1.416 0.0200 1.416 0.0200 +58H C25 N26 DOUBLE y 1.340 0.0100 1.340 0.0100 +58H C21 N26 SINGLE y 1.341 0.0100 1.341 0.0100 +58H C05 C06 SINGLE n 1.512 0.0147 1.512 0.0147 +58H C06 N07 SINGLE n 1.467 0.0100 1.467 0.0100 +58H C05 N19 SINGLE n 1.365 0.0166 1.365 0.0166 +58H N19 C20 SINGLE n 1.362 0.0146 1.362 0.0146 +58H C09 C10 SINGLE n 1.529 0.0144 1.529 0.0144 +58H C11 C10 SINGLE n 1.529 0.0144 1.529 0.0144 +58H C04 C05 DOUBLE n 1.355 0.0100 1.355 0.0100 +58H C24 C25 SINGLE y 1.376 0.0147 1.376 0.0147 +58H C20 N27 DOUBLE n 1.290 0.0100 1.290 0.0100 +58H C20 C21 SINGLE n 1.483 0.0137 1.483 0.0137 +58H C03 C04 SINGLE n 1.467 0.0100 1.467 0.0100 +58H C04 C28 SINGLE n 1.512 0.0100 1.512 0.0100 +58H N27 C28 SINGLE n 1.465 0.0110 1.465 0.0110 +58H O02 C03 SINGLE n 1.340 0.0100 1.340 0.0100 +58H C28 C29 SINGLE n 1.522 0.0100 1.522 0.0100 +58H C21 C22 DOUBLE y 1.385 0.0100 1.385 0.0100 +58H C08 C09 SINGLE n 1.519 0.0100 1.519 0.0100 +58H C23 C24 DOUBLE y 1.373 0.0140 1.373 0.0140 +58H C22 C23 SINGLE y 1.383 0.0100 1.383 0.0100 +58H C11 C12 SINGLE n 1.519 0.0100 1.519 0.0100 +58H N07 C08 SINGLE n 1.458 0.0100 1.458 0.0100 +58H N07 C12 SINGLE n 1.458 0.0100 1.458 0.0100 +58H C01 O02 SINGLE n 1.448 0.0105 1.448 0.0105 +58H C29 C36 SINGLE y 1.386 0.0100 1.386 0.0100 +58H C35 C36 DOUBLE y 1.386 0.0100 1.386 0.0100 +58H C29 C30 DOUBLE y 1.390 0.0100 1.390 0.0100 +58H C33 C35 SINGLE y 1.374 0.0100 1.374 0.0100 +58H CL3 C30 SINGLE n 1.743 0.0100 1.743 0.0100 +58H C30 C32 SINGLE y 1.386 0.0106 1.386 0.0106 +58H C32 C33 DOUBLE y 1.371 0.0100 1.371 0.0100 +58H C33 F34 SINGLE n 1.357 0.0100 1.357 0.0100 +58H C11 H1 SINGLE n 1.092 0.0100 0.983 0.0100 +58H C11 H2 SINGLE n 1.092 0.0100 0.983 0.0100 +58H C01 H3 SINGLE n 1.092 0.0100 0.971 0.0163 +58H C01 H4 SINGLE n 1.092 0.0100 0.971 0.0163 +58H C01 H5 SINGLE n 1.092 0.0100 0.971 0.0163 +58H C06 H6 SINGLE n 1.092 0.0100 0.979 0.0184 +58H C06 H7 SINGLE n 1.092 0.0100 0.979 0.0184 +58H C08 H9 SINGLE n 1.092 0.0100 0.973 0.0187 +58H C08 H10 SINGLE n 1.092 0.0100 0.973 0.0187 +58H C09 H11 SINGLE n 1.092 0.0100 0.983 0.0100 +58H C09 H12 SINGLE n 1.092 0.0100 0.983 0.0100 +58H C10 H13 SINGLE n 1.092 0.0100 0.990 0.0169 +58H C12 H14 SINGLE n 1.092 0.0100 0.973 0.0187 +58H C12 H15 SINGLE n 1.092 0.0100 0.973 0.0187 +58H C15 H16 SINGLE n 1.044 0.0220 0.953 0.0200 +58H O16 H17 SINGLE n 0.972 0.0180 0.846 0.0200 +58H C18 H18 SINGLE n 1.044 0.0220 0.953 0.0200 +58H N19 H8 SINGLE n 1.013 0.0120 0.875 0.0200 +58H C22 H19 SINGLE n 1.085 0.0150 0.944 0.0160 +58H C23 H20 SINGLE n 1.085 0.0150 0.943 0.0195 +58H C24 H21 SINGLE n 1.085 0.0150 0.943 0.0187 +58H C25 H22 SINGLE n 1.085 0.0150 0.944 0.0200 +58H C28 H26 SINGLE n 1.092 0.0100 0.984 0.0100 +58H C32 H23 SINGLE n 1.085 0.0150 0.946 0.0100 +58H C35 H24 SINGLE n 1.085 0.0150 0.941 0.0150 +58H C36 H25 SINGLE n 1.085 0.0150 0.941 0.0169 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -167,119 +236,120 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -58H C15 C14 C13 180.000 3.00 -58H C10 C11 C12 112.062 1.50 -58H C10 C11 H1 109.162 1.50 -58H C10 C11 H2 109.162 1.50 -58H C12 C11 H1 109.101 1.50 -58H C12 C11 H2 109.101 1.50 -58H H1 C11 H2 107.890 1.50 -58H O02 C01 H3 109.378 1.50 -58H O02 C01 H4 109.378 1.50 -58H O02 C01 H5 109.378 1.50 -58H H3 C01 H4 109.532 1.53 -58H H3 C01 H5 109.532 1.53 -58H H4 C01 H5 109.532 1.53 -58H C03 O02 C01 116.085 1.50 -58H O37 C03 C04 124.873 1.85 -58H O37 C03 O02 122.345 1.50 -58H C04 C03 O02 112.782 2.39 -58H C05 C04 C03 121.128 2.14 -58H C05 C04 C28 119.546 3.00 -58H C03 C04 C28 119.326 3.00 -58H C06 C05 N19 118.028 1.50 -58H C06 C05 C04 122.539 2.56 -58H N19 C05 C04 119.433 1.50 -58H C05 C06 N07 112.710 1.50 -58H C05 C06 H6 108.938 1.50 -58H C05 C06 H7 108.938 1.50 -58H N07 C06 H6 109.126 1.50 -58H N07 C06 H7 109.126 1.50 -58H H6 C06 H7 107.697 1.50 -58H C06 N07 C08 110.418 1.50 -58H C06 N07 C12 110.418 1.50 -58H C08 N07 C12 109.128 1.50 -58H C09 C08 N07 111.082 1.50 -58H C09 C08 H9 109.668 1.50 -58H C09 C08 H10 109.668 1.50 -58H N07 C08 H9 109.336 1.50 -58H N07 C08 H10 109.336 1.50 -58H H9 C08 H10 108.159 1.50 -58H C10 C09 C08 112.062 1.50 -58H C10 C09 H11 109.162 1.50 -58H C10 C09 H12 109.162 1.50 -58H C08 C09 H11 109.101 1.50 -58H C08 C09 H12 109.101 1.50 -58H H11 C09 H12 107.890 1.50 -58H C13 C10 C09 111.163 2.25 -58H C13 C10 C11 111.163 2.25 -58H C13 C10 H13 107.642 1.65 -58H C09 C10 C11 109.460 1.50 -58H C09 C10 H13 107.583 1.50 -58H C11 C10 H13 107.583 1.50 -58H C11 C12 N07 111.082 1.50 -58H C11 C12 H14 109.668 1.50 -58H C11 C12 H15 109.668 1.50 -58H N07 C12 H14 109.336 1.50 -58H N07 C12 H15 109.336 1.50 -58H H14 C12 H15 108.159 1.50 -58H C17 C13 C14 108.144 1.97 -58H C17 C13 C10 111.813 3.00 -58H C17 C13 O16 109.984 1.89 -58H C14 C13 C10 111.813 3.00 -58H C14 C13 O16 109.984 1.89 -58H C10 C13 O16 110.483 2.43 -58H C14 C15 H16 179.421 1.53 -58H C13 O16 H17 109.016 3.00 -58H C18 C17 C13 180.000 3.00 -58H C17 C18 H18 179.421 1.53 -58H C05 N19 C20 122.813 2.15 -58H C05 N19 H8 118.889 1.87 -58H C20 N19 H8 118.298 2.43 -58H N19 C20 N27 123.328 2.48 -58H N19 C20 C21 118.856 2.04 -58H N27 C20 C21 117.816 2.21 -58H N26 C21 C20 115.853 1.50 -58H N26 C21 C22 123.329 1.50 -58H C20 C21 C22 120.817 1.50 -58H C21 C22 C23 118.610 1.50 -58H C21 C22 H19 120.602 1.50 -58H C23 C22 H19 120.788 1.50 -58H C24 C23 C22 119.210 1.50 -58H C24 C23 H20 120.416 1.50 -58H C22 C23 H20 120.368 1.50 -58H C25 C24 C23 118.419 1.50 -58H C25 C24 H21 120.722 1.50 -58H C23 C24 H21 120.863 1.50 -58H N26 C25 C24 123.631 1.50 -58H N26 C25 H22 117.934 1.50 -58H C24 C25 H22 118.435 1.50 -58H C25 N26 C21 116.803 1.50 -58H C20 N27 C28 118.328 2.71 -58H C04 C28 N27 113.884 2.10 -58H C04 C28 C29 111.501 2.34 -58H C04 C28 H26 108.824 1.50 -58H N27 C28 C29 108.796 1.50 -58H N27 C28 H26 107.742 1.50 -58H C29 C28 H26 107.925 1.69 -58H C28 C29 C36 121.335 1.50 -58H C28 C29 C30 120.932 1.77 -58H C36 C29 C30 117.733 1.50 -58H C29 C30 CL3 119.876 1.50 -58H C29 C30 C32 121.597 1.50 -58H CL3 C30 C32 118.527 1.50 -58H C30 C32 C33 118.125 1.50 -58H C30 C32 H23 120.465 1.50 -58H C33 C32 H23 121.410 1.50 -58H C35 C33 C32 123.386 1.50 -58H C35 C33 F34 118.755 1.50 -58H C32 C33 F34 117.859 1.50 -58H C36 C35 C33 118.352 1.50 -58H C36 C35 H24 120.850 1.50 -58H C33 C35 H24 120.798 1.50 -58H C29 C36 C35 120.807 1.50 -58H C29 C36 H25 119.347 1.50 -58H C35 C36 H25 119.846 1.50 +58H C15 C14 C13 180.000 3.00 +58H C10 C11 C12 111.906 1.50 +58H C10 C11 H1 109.154 1.50 +58H C10 C11 H2 109.154 1.50 +58H C12 C11 H1 109.170 1.50 +58H C12 C11 H2 109.170 1.50 +58H H1 C11 H2 107.941 1.50 +58H O02 C01 H3 109.395 1.50 +58H O02 C01 H4 109.395 1.50 +58H O02 C01 H5 109.395 1.50 +58H H3 C01 H4 109.526 2.98 +58H H3 C01 H5 109.526 2.98 +58H H4 C01 H5 109.526 2.98 +58H C03 O02 C01 115.974 1.50 +58H O37 C03 C04 124.982 3.00 +58H O37 C03 O02 122.731 2.67 +58H C04 C03 O02 112.287 3.00 +58H C05 C04 C03 122.825 3.00 +58H C05 C04 C28 119.957 1.50 +58H C03 C04 C28 117.218 3.00 +58H C06 C05 N19 117.106 3.00 +58H C06 C05 C04 124.353 3.00 +58H N19 C05 C04 118.541 1.50 +58H C05 C06 N07 112.944 3.00 +58H C05 C06 H6 109.702 1.50 +58H C05 C06 H7 109.702 1.50 +58H N07 C06 H6 109.707 1.50 +58H N07 C06 H7 109.707 1.50 +58H H6 C06 H7 108.059 1.50 +58H C06 N07 C08 111.332 1.50 +58H C06 N07 C12 111.332 1.50 +58H C08 N07 C12 109.264 1.69 +58H C09 C08 N07 111.017 1.50 +58H C09 C08 H9 109.691 1.50 +58H C09 C08 H10 109.691 1.50 +58H N07 C08 H9 109.540 1.50 +58H N07 C08 H10 109.540 1.50 +58H H9 C08 H10 108.220 1.50 +58H C10 C09 C08 111.906 1.50 +58H C10 C09 H11 109.154 1.50 +58H C10 C09 H12 109.154 1.50 +58H C08 C09 H11 109.170 1.50 +58H C08 C09 H12 109.170 1.50 +58H H11 C09 H12 107.941 1.50 +58H C13 C10 C09 111.156 3.00 +58H C13 C10 C11 111.156 3.00 +58H C13 C10 H13 107.605 3.00 +58H C09 C10 C11 109.566 1.50 +58H C09 C10 H13 107.539 2.72 +58H C11 C10 H13 107.539 2.72 +58H C11 C12 N07 111.017 1.50 +58H C11 C12 H14 109.691 1.50 +58H C11 C12 H15 109.691 1.50 +58H N07 C12 H14 109.540 1.50 +58H N07 C12 H15 109.540 1.50 +58H H14 C12 H15 108.220 1.50 +58H C17 C13 C14 109.982 1.73 +58H C17 C13 C10 111.936 3.00 +58H C17 C13 O16 110.212 3.00 +58H C14 C13 C10 111.936 3.00 +58H C14 C13 O16 110.212 3.00 +58H C10 C13 O16 110.226 3.00 +58H C14 C15 H16 180.000 3.00 +58H C13 O16 H17 109.130 3.00 +58H C18 C17 C13 180.000 3.00 +58H C17 C18 H18 180.000 3.00 +58H C05 N19 C20 121.661 3.00 +58H C05 N19 H8 117.977 3.00 +58H C20 N19 H8 120.362 3.00 +58H N19 C20 N27 124.218 3.00 +58H N19 C20 C21 116.468 1.50 +58H N27 C20 C21 119.315 3.00 +58H N26 C21 C20 115.459 1.50 +58H N26 C21 C22 123.378 1.50 +58H C20 C21 C22 121.164 1.50 +58H C21 C22 C23 118.443 1.50 +58H C21 C22 H19 120.732 1.50 +58H C23 C22 H19 120.825 1.50 +58H C24 C23 C22 119.275 1.50 +58H C24 C23 H20 120.425 1.50 +58H C22 C23 H20 120.300 1.50 +58H C25 C24 C23 118.494 1.50 +58H C25 C24 H21 120.683 1.50 +58H C23 C24 H21 120.818 1.50 +58H N26 C25 C24 123.647 1.50 +58H N26 C25 H22 117.856 1.50 +58H C24 C25 H22 118.498 1.50 +58H C25 N26 C21 116.770 1.50 +58H C20 N27 C28 118.677 3.00 +58H C04 C28 N27 110.138 3.00 +58H C04 C28 C29 112.303 1.50 +58H C04 C28 H26 109.001 2.71 +58H N27 C28 C29 109.895 2.24 +58H N27 C28 H26 107.008 2.45 +58H C29 C28 H26 107.805 1.50 +58H C28 C29 C36 121.608 1.50 +58H C28 C29 C30 121.375 2.63 +58H C36 C29 C30 117.017 1.50 +58H C29 C30 CL3 119.750 1.50 +58H C29 C30 C32 121.788 1.50 +58H CL3 C30 C32 118.462 1.50 +58H C30 C32 C33 118.306 1.50 +58H C30 C32 H23 120.340 1.50 +58H C33 C32 H23 121.345 1.50 +58H C35 C33 C32 123.537 1.50 +58H C35 C33 F34 118.613 1.50 +58H C32 C33 F34 117.850 1.50 +58H C36 C35 C33 118.430 1.50 +58H C36 C35 H24 120.821 1.50 +58H C33 C35 H24 120.750 1.50 +58H C29 C36 C35 120.931 1.50 +58H C29 C36 H25 119.272 1.50 +58H C35 C36 H25 119.797 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -290,41 +360,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -58H other_tor_2 C13 C14 C15 H16 180.000 10.0 1 -58H sp3_sp3_19 N07 C08 C09 C10 60.000 10.0 3 -58H sp3_sp3_12 C08 C09 C10 C13 180.000 10.0 3 -58H sp3_sp3_44 C09 C10 C13 C17 180.000 10.0 3 -58H sp3_sp3_50 C17 C13 O16 H17 60.000 10.0 3 -58H other_tor_1 C13 C17 C18 H18 180.000 10.0 1 -58H sp2_sp2_9 N27 C20 N19 C05 0.000 5.0 2 -58H sp3_sp3_4 C13 C10 C11 C12 -60.000 10.0 3 -58H sp3_sp3_58 C10 C11 C12 N07 180.000 10.0 3 -58H sp2_sp2_16 N19 C20 C21 N26 0.000 5.0 2 -58H sp2_sp2_13 N19 C20 N27 C28 0.000 5.0 2 -58H const_37 N26 C21 C22 C23 0.000 10.0 2 -58H const_sp2_sp2_2 C20 C21 N26 C25 180.000 5.0 2 -58H const_13 C21 C22 C23 C24 0.000 10.0 2 -58H const_sp2_sp2_9 C22 C23 C24 C25 0.000 5.0 2 -58H const_sp2_sp2_5 C23 C24 C25 N26 0.000 5.0 2 -58H const_sp2_sp2_3 C24 C25 N26 C21 0.000 5.0 2 -58H sp2_sp3_1 C20 N27 C28 C04 0.000 10.0 6 -58H sp2_sp3_16 C36 C29 C28 C04 150.000 10.0 6 -58H const_44 C28 C29 C30 CL3 0.000 10.0 2 -58H const_19 C28 C29 C36 C35 180.000 10.0 2 -58H const_35 CL3 C30 C32 C33 180.000 10.0 2 -58H const_30 C30 C32 C33 F34 180.000 10.0 2 -58H const_27 F34 C33 C35 C36 180.000 10.0 2 -58H const_21 C33 C35 C36 C29 0.000 10.0 2 -58H sp3_sp3_68 H3 C01 O02 C03 -60.000 10.0 3 -58H sp2_sp2_23 O37 C03 O02 C01 180.000 5.0 2 -58H sp2_sp2_22 O37 C03 C04 C05 180.000 5.0 2 -58H sp2_sp3_13 C03 C04 C28 N27 180.000 10.0 6 -58H sp2_sp2_4 C03 C04 C05 C06 0.000 5.0 2 -58H sp2_sp2_7 C06 C05 N19 C20 180.000 5.0 2 -58H sp2_sp3_5 N19 C05 C06 N07 -90.000 10.0 6 -58H sp3_sp3_53 C05 C06 N07 C08 -60.000 10.0 3 -58H sp3_sp3_29 C09 C08 N07 C06 60.000 10.0 3 -58H sp3_sp3_35 C11 C12 N07 C06 180.000 10.0 3 +58H sp3_sp3_1 N07 C08 C09 C10 60.000 10.0 3 +58H sp3_sp3_2 C08 C09 C10 C13 180.000 10.0 3 +58H sp3_sp3_3 C09 C10 C13 C17 180.000 10.0 3 +58H sp3_sp3_4 C17 C13 O16 H17 60.000 10.0 3 +58H sp2_sp2_1 N27 C20 N19 C05 0.000 5.0 1 +58H sp3_sp3_5 C13 C10 C11 C12 -60.000 10.0 3 +58H sp3_sp3_6 C10 C11 C12 N07 180.000 10.0 3 +58H sp2_sp2_2 N19 C20 C21 N26 0.000 5.0 2 +58H sp2_sp2_3 N19 C20 N27 C28 0.000 5.0 1 +58H const_0 N26 C21 C22 C23 0.000 0.0 1 +58H const_1 C20 C21 N26 C25 180.000 0.0 1 +58H const_2 C21 C22 C23 C24 0.000 0.0 1 +58H const_3 C22 C23 C24 C25 0.000 0.0 1 +58H const_4 C23 C24 C25 N26 0.000 0.0 1 +58H const_5 C24 C25 N26 C21 0.000 0.0 1 +58H sp2_sp3_1 C20 N27 C28 C04 0.000 20.0 6 +58H sp2_sp3_2 C36 C29 C28 C04 150.000 20.0 6 +58H const_6 C28 C29 C30 CL3 0.000 0.0 1 +58H const_7 C28 C29 C36 C35 180.000 0.0 1 +58H const_8 CL3 C30 C32 C33 180.000 0.0 1 +58H const_9 C30 C32 C33 F34 180.000 0.0 1 +58H const_10 F34 C33 C35 C36 180.000 0.0 1 +58H const_11 C33 C35 C36 C29 0.000 0.0 1 +58H sp2_sp3_3 H3 C01 O02 C03 -60.000 20.0 3 +58H sp2_sp2_4 O37 C03 O02 C01 180.000 5.0 2 +58H sp2_sp2_5 O37 C03 C04 C05 180.000 5.0 2 +58H sp2_sp3_4 C03 C04 C28 N27 180.000 20.0 6 +58H sp2_sp2_6 C03 C04 C05 C06 0.000 5.0 1 +58H sp2_sp2_7 C06 C05 N19 C20 180.000 5.0 1 +58H sp2_sp3_5 N19 C05 C06 N07 -90.000 20.0 6 +58H sp3_sp3_7 C05 C06 N07 C08 -60.000 10.0 3 +58H sp3_sp3_8 C09 C08 N07 C06 60.000 10.0 3 +58H sp3_sp3_9 C11 C12 N07 C06 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -333,77 +402,110 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -58H chir_1 N07 C06 C08 C12 both -58H chir_2 C10 C13 C09 C11 both -58H chir_3 C13 O16 C17 C14 both -58H chir_4 C28 N27 C29 C04 negative +58H chir_1 C28 N27 C29 C04 negative +58H chir_2 N07 C06 C08 C12 both +58H chir_3 C10 C13 C09 C11 both +58H chir_4 C13 O16 C17 C14 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -58H plan-1 C20 0.020 -58H plan-1 C21 0.020 -58H plan-1 C22 0.020 -58H plan-1 C23 0.020 -58H plan-1 C24 0.020 -58H plan-1 C25 0.020 -58H plan-1 H19 0.020 -58H plan-1 H20 0.020 -58H plan-1 H21 0.020 -58H plan-1 H22 0.020 -58H plan-1 N26 0.020 -58H plan-2 C28 0.020 -58H plan-2 C29 0.020 -58H plan-2 C30 0.020 -58H plan-2 C32 0.020 -58H plan-2 C33 0.020 -58H plan-2 C35 0.020 -58H plan-2 C36 0.020 -58H plan-2 CL3 0.020 -58H plan-2 F34 0.020 -58H plan-2 H23 0.020 -58H plan-2 H24 0.020 -58H plan-2 H25 0.020 -58H plan-3 C03 0.020 -58H plan-3 C04 0.020 -58H plan-3 O02 0.020 -58H plan-3 O37 0.020 -58H plan-4 C03 0.020 -58H plan-4 C04 0.020 -58H plan-4 C05 0.020 -58H plan-4 C28 0.020 -58H plan-5 C04 0.020 -58H plan-5 C05 0.020 -58H plan-5 C06 0.020 -58H plan-5 N19 0.020 -58H plan-6 C05 0.020 -58H plan-6 C20 0.020 -58H plan-6 H8 0.020 -58H plan-6 N19 0.020 -58H plan-7 C20 0.020 -58H plan-7 C21 0.020 -58H plan-7 N19 0.020 -58H plan-7 N27 0.020 +58H plan-1 C20 0.020 +58H plan-1 C21 0.020 +58H plan-1 C22 0.020 +58H plan-1 C23 0.020 +58H plan-1 C24 0.020 +58H plan-1 C25 0.020 +58H plan-1 H19 0.020 +58H plan-1 H20 0.020 +58H plan-1 H21 0.020 +58H plan-1 H22 0.020 +58H plan-1 N26 0.020 +58H plan-2 C28 0.020 +58H plan-2 C29 0.020 +58H plan-2 C30 0.020 +58H plan-2 C32 0.020 +58H plan-2 C33 0.020 +58H plan-2 C35 0.020 +58H plan-2 C36 0.020 +58H plan-2 CL3 0.020 +58H plan-2 F34 0.020 +58H plan-2 H23 0.020 +58H plan-2 H24 0.020 +58H plan-2 H25 0.020 +58H plan-3 C03 0.020 +58H plan-3 C04 0.020 +58H plan-3 O02 0.020 +58H plan-3 O37 0.020 +58H plan-4 C03 0.020 +58H plan-4 C04 0.020 +58H plan-4 C05 0.020 +58H plan-4 C28 0.020 +58H plan-5 C04 0.020 +58H plan-5 C05 0.020 +58H plan-5 C06 0.020 +58H plan-5 N19 0.020 +58H plan-6 C05 0.020 +58H plan-6 C20 0.020 +58H plan-6 H8 0.020 +58H plan-6 N19 0.020 +58H plan-7 C20 0.020 +58H plan-7 C21 0.020 +58H plan-7 N19 0.020 +58H plan-7 N27 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +58H ring-1 C11 NO +58H ring-1 N07 NO +58H ring-1 C08 NO +58H ring-1 C09 NO +58H ring-1 C10 NO +58H ring-1 C12 NO +58H ring-2 C04 NO +58H ring-2 C05 NO +58H ring-2 N19 NO +58H ring-2 C20 NO +58H ring-2 N27 NO +58H ring-2 C28 NO +58H ring-3 C21 YES +58H ring-3 C22 YES +58H ring-3 C23 YES +58H ring-3 C24 YES +58H ring-3 C25 YES +58H ring-3 N26 YES +58H ring-4 C29 YES +58H ring-4 C30 YES +58H ring-4 C32 YES +58H ring-4 C33 YES +58H ring-4 C35 YES +58H ring-4 C36 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -58H SMILES ACDLabs 12.01 C(C(C4CCN(CC1=C(C(OC)=O)C(N=C(N1)c2ccccn2)c3c(Cl)cc(F)cc3)CC4)(O)C#C)#C -58H InChI InChI 1.03 InChI=1S/C28H26ClFN4O3/c1-4-28(36,5-2)18-11-14-34(15-12-18)17-23-24(27(35)37-3)25(20-10-9-19(30)16-21(20)29)33-26(32-23)22-8-6-7-13-31-22/h1-2,6-10,13,16,18,25,36H,11-12,14-15,17H2,3H3,(H,32,33) -58H InChIKey InChI 1.03 GKZRJYVILONFJM-UHFFFAOYSA-N -58H SMILES_CANONICAL CACTVS 3.385 COC(=O)C1=C(CN2CC[C@@H](CC2)C(O)(C#C)C#C)NC(=N[C@H]1c3ccc(F)cc3Cl)c4ccccn4 -58H SMILES CACTVS 3.385 COC(=O)C1=C(CN2CC[CH](CC2)C(O)(C#C)C#C)NC(=N[CH]1c3ccc(F)cc3Cl)c4ccccn4 -58H SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 COC(=O)C1=C(NC(=NC1c2ccc(cc2Cl)F)c3ccccn3)CN4CCC(CC4)C(C#C)(C#C)O -58H SMILES "OpenEye OEToolkits" 1.9.2 COC(=O)C1=C(NC(=NC1c2ccc(cc2Cl)F)c3ccccn3)CN4CCC(CC4)C(C#C)(C#C)O +58H SMILES ACDLabs 12.01 "C(C(C4CCN(CC1=C(C(OC)=O)C(N=C(N1)c2ccccn2)c3c(Cl)cc(F)cc3)CC4)(O)C#C)#C" +58H InChI InChI 1.03 "InChI=1S/C28H26ClFN4O3/c1-4-28(36,5-2)18-11-14-34(15-12-18)17-23-24(27(35)37-3)25(20-10-9-19(30)16-21(20)29)33-26(32-23)22-8-6-7-13-31-22/h1-2,6-10,13,16,18,25,36H,11-12,14-15,17H2,3H3,(H,32,33)" +58H InChIKey InChI 1.03 GKZRJYVILONFJM-UHFFFAOYSA-N +58H SMILES_CANONICAL CACTVS 3.385 "COC(=O)C1=C(CN2CC[C@@H](CC2)C(O)(C#C)C#C)NC(=N[C@H]1c3ccc(F)cc3Cl)c4ccccn4" +58H SMILES CACTVS 3.385 "COC(=O)C1=C(CN2CC[CH](CC2)C(O)(C#C)C#C)NC(=N[CH]1c3ccc(F)cc3Cl)c4ccccn4" +58H SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COC(=O)C1=C(NC(=NC1c2ccc(cc2Cl)F)c3ccccn3)CN4CCC(CC4)C(C#C)(C#C)O" +58H SMILES "OpenEye OEToolkits" 1.9.2 "COC(=O)C1=C(NC(=NC1c2ccc(cc2Cl)F)c3ccccn3)CN4CCC(CC4)C(C#C)(C#C)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -58H acedrg 243 "dictionary generator" -58H acedrg_database 11 "data source" -58H rdkit 2017.03.2 "Chemoinformatics tool" -58H refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +58H acedrg 326 "dictionary generator" +58H acedrg_database 12 "data source" +58H rdkit 2023.03.3 "Chemoinformatics tool" +58H servalcat 0.4.120 'optimization tool' diff --git a/5/58O.cif b/5/58O.cif index ccf0913ea..c211cfbe1 100644 --- a/5/58O.cif +++ b/5/58O.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,149 +7,214 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -58O 58O 6-methoxy-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile NON-POLYMER 58 35 . -# +58O 58O "6-methoxy-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile" NON-POLYMER 58 35 . + data_comp_58O -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -58O C4 C CR56 0 -10.696 7.649 11.738 -58O C5 C CR56 0 -10.683 8.995 12.202 -58O C6 C CR6 0 -11.828 9.788 11.934 -58O N1 N NRD6 0 -12.868 9.230 11.260 -58O N3 N NRD6 0 -11.745 7.129 11.070 -58O FAC F F 0 -4.947 8.086 13.075 -58O CBI C CT 0 -6.142 8.081 12.492 -58O FAD F F 0 -6.218 6.977 11.756 -58O FAE F F 0 -6.180 9.116 11.659 -58O CAQ C CH2 0 -7.260 8.144 13.516 -58O CAY C CR5 0 -8.615 8.248 12.914 -58O SAW S S2 0 -9.266 6.908 12.156 -58O CAJ C CR15 0 -9.449 9.306 12.886 -58O C2 C CR16 0 -12.777 7.949 10.866 -58O NAT N NH1 0 -11.917 11.091 12.342 -58O CBG C CH1 0 -12.960 12.029 11.938 -58O CAM C CH2 0 -12.967 13.245 12.848 -58O CAO C CH2 0 -13.995 14.261 12.382 -58O CAL C CH2 0 -12.809 12.444 10.485 -58O CAN C CH2 0 -13.826 13.517 10.109 -58O NBH N NT 0 -13.739 14.672 11.002 -58O CAP C CH2 0 -14.654 15.745 10.586 -58O CAZ C CR6 0 -14.302 17.089 11.183 -58O CAI C CR16 0 -15.192 17.711 12.054 -58O CBC C CR56 0 -14.864 18.953 12.617 -58O CAH C CR15 0 -15.521 19.844 13.513 -58O CAX C CR5 0 -14.664 20.951 13.703 -58O CAF C CSP 0 -14.904 22.087 14.515 -58O NAB N NSP 0 -15.100 22.987 15.202 -58O NAU N NR5 0 -13.529 20.754 12.959 -58O CBD C CR56 0 -13.626 19.551 12.292 -58O CAK C CR16 0 -12.722 18.929 11.420 -58O CBA C CR6 0 -13.069 17.697 10.876 -58O OAV O O2 0 -12.268 16.992 10.009 -58O CAA C CH3 0 -10.966 17.468 9.668 -58O H1 H H 0 -7.115 8.915 14.094 -58O H2 H H 0 -7.224 7.347 14.074 -58O H3 H H 0 -9.255 10.147 13.264 -58O H4 H H 0 -13.509 7.598 10.404 -58O H5 H H 0 -11.302 11.385 12.889 -58O H6 H H 0 -13.834 11.585 12.034 -58O H7 H H 0 -13.175 12.964 13.765 -58O H8 H H 0 -12.075 13.656 12.849 -58O H9 H H 0 -13.964 15.036 12.969 -58O H10 H H 0 -14.884 13.872 12.443 -58O H11 H H 0 -12.933 11.659 9.908 -58O H12 H H 0 -11.901 12.788 10.338 -58O H13 H H 0 -14.723 13.142 10.156 -58O H14 H H 0 -13.665 13.801 9.193 -58O H16 H H 0 -15.570 15.503 10.847 -58O H17 H H 0 -14.638 15.824 9.607 -58O H18 H H 0 -16.016 17.302 12.265 -58O H19 H H 0 -16.369 19.711 13.901 -58O H20 H H 0 -12.847 21.308 12.913 -58O H21 H H 0 -11.903 19.342 11.215 -58O H22 H H 0 -10.433 17.562 10.474 -58O H23 H H 0 -11.040 18.328 9.223 -58O H24 H H 0 -10.538 16.832 9.071 +58O C4 C1 C CR56 0 -11.132 8.075 13.363 +58O C5 C2 C CR56 0 -10.763 9.178 12.604 +58O C6 C3 C CR6 0 -11.810 10.018 12.131 +58O N1 N1 N N20 0 -13.083 9.691 12.453 +58O N3 N2 N N20 0 -12.404 7.765 13.670 +58O FAC F1 F F 0 -5.335 7.050 11.961 +58O CBI C4 C CT 0 -6.650 7.252 11.902 +58O FAD F2 F F 0 -7.212 6.051 11.776 +58O FAE F3 F F 0 -6.882 7.898 10.760 +58O CAQ C5 C CH2 0 -7.165 7.999 13.091 +58O CAY C6 C CR5 0 -8.649 8.257 13.043 +58O SAW S1 S S2 0 -9.750 7.175 13.846 +58O CAJ C7 C CR15 0 -9.312 9.262 12.431 +58O C2 C8 C CR16 0 -13.317 8.600 13.194 +58O NAT N3 N NH1 0 -11.575 11.142 11.379 +58O CBG C9 C CH1 0 -12.532 12.121 10.854 +58O CAM C10 C CH2 0 -12.980 13.036 11.993 +58O CAO C11 C CH2 0 -13.899 14.145 11.494 +58O CAL C12 C CH2 0 -11.980 12.925 9.672 +58O CAN C13 C CH2 0 -12.913 14.065 9.267 +58O NBH N4 N N30 0 -13.260 14.925 10.416 +58O CAP C14 C CH2 0 -14.064 16.107 10.016 +58O CAZ C15 C CR6 0 -14.081 17.234 11.031 +58O CAI C16 C CR16 0 -15.243 17.497 11.748 +58O CBC C17 C CR56 0 -15.264 18.521 12.691 +58O CAH C18 C CR15 0 -16.248 19.048 13.573 +58O CAX C19 C CR5 0 -15.663 20.079 14.275 +58O CAF C20 C CSP 0 -16.284 20.886 15.266 +58O NAB N5 N NSP 0 -16.783 21.532 16.064 +58O NAU N6 N NH1 0 -14.367 20.218 13.869 +58O CBD C21 C CR56 0 -14.095 19.277 12.902 +58O CAK C22 C CR16 0 -12.916 19.028 12.194 +58O CBA C23 C CR6 0 -12.932 17.996 11.265 +58O OAV O1 O O 0 -11.870 17.608 10.478 +58O CAA C24 C CH3 0 -10.583 18.238 10.546 +58O H1 H1 H H 0 -6.694 8.862 13.155 +58O H2 H2 H H 0 -6.959 7.484 13.905 +58O H3 H3 H H 0 -8.871 9.928 11.954 +58O H4 H4 H H 0 -14.220 8.412 13.390 +58O H5 H5 H H 0 -10.739 11.304 11.198 +58O H6 H6 H H 0 -13.326 11.631 10.533 +58O H7 H7 H H 0 -12.187 13.435 12.421 +58O H8 H8 H H 0 -13.453 12.499 12.672 +58O H9 H9 H H 0 -14.737 13.755 11.173 +58O H10 H10 H H 0 -14.111 14.730 12.243 +58O H11 H11 H H 0 -11.100 13.294 9.916 +58O H12 H12 H H 0 -11.852 12.320 8.904 +58O H13 H13 H H 0 -13.726 13.692 8.872 +58O H14 H14 H H 0 -12.467 14.599 8.583 +58O H16 H16 H H 0 -14.987 15.821 9.826 +58O H17 H17 H H 0 -13.729 16.460 9.161 +58O H18 H18 H H 0 -16.018 16.980 11.599 +58O H19 H19 H H 0 -17.133 18.748 13.663 +58O H20 H20 H H 0 -13.795 20.812 14.180 +58O H21 H21 H H 0 -12.147 19.545 12.351 +58O H22 H22 H H 0 -10.667 19.179 10.322 +58O H23 H23 H H 0 -9.983 17.810 9.913 +58O H24 H24 H H 0 -10.222 18.147 11.443 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +58O C4 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a]){1|C<4>,1|N<2>,1|N<3>,2|H<1>} +58O C5 C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]H)(C[6a]N[6a]N){1|C<3>,1|C<4>} +58O C6 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NC[6]H){1|C<3>,1|N<2>,1|S<2>,2|H<1>} +58O N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){2|C<3>} +58O N3 N[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]N[6a]H){3|C<3>} +58O FAC F(CCFF) +58O CBI C(CC[5a]HH)(F)3 +58O FAD F(CCFF) +58O FAE F(CCFF) +58O CAQ C(C[5a]C[5a]S[5a])(CF3)(H)2 +58O CAY C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){1|C<3>,1|N<2>} +58O SAW S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|H<1>,2|C<3>} +58O CAJ C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|N<3>,2|N<2>} +58O C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,1|N<3>,1|S<2>} +58O NAT N(C[6a]C[5a,6a]N[6a])(C[6]C[6]2H)(H) +58O CBG C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|N<3>,4|H<1>} +58O CAM C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +58O CAO C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +58O CAL C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +58O CAN C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +58O NBH N[6](C[6]C[6]HH)2(CC[6a]HH){1|C<4>,4|H<1>} +58O CAP C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +58O CAZ C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(CN[6]HH){1|H<1>,2|C<3>} +58O CAI C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(H){1|H<1>,1|N<3>,1|O<2>,2|C<3>} +58O CBC C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|C<4>,2|H<1>} +58O CAH C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>} +58O CAX C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CN){2|C<3>} +58O CAF C(C[5a]C[5a]N[5a])(N) +58O NAB N(CC[5a]) +58O NAU N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>} +58O CBD C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<2>,1|C<3>,1|O<2>,2|H<1>} +58O CAK C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]O)(H){1|C<4>,1|H<1>,3|C<3>} +58O CBA C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(OC){1|C<3>,1|H<1>,1|N<3>} +58O OAV O(C[6a]C[6a]2)(CH3) +58O CAA C(OC[6a])(H)3 +58O H1 H(CC[5a]CH) +58O H2 H(CC[5a]CH) +58O H3 H(C[5a]C[5a,6a]C[5a]) +58O H4 H(C[6a]N[6a]2) +58O H5 H(NC[6a]C[6]) +58O H6 H(C[6]C[6]2N) +58O H7 H(C[6]C[6]2H) +58O H8 H(C[6]C[6]2H) +58O H9 H(C[6]C[6]N[6]H) +58O H10 H(C[6]C[6]N[6]H) +58O H11 H(C[6]C[6]2H) +58O H12 H(C[6]C[6]2H) +58O H13 H(C[6]C[6]N[6]H) +58O H14 H(C[6]C[6]N[6]H) +58O H16 H(CC[6a]N[6]H) +58O H17 H(CC[6a]N[6]H) +58O H18 H(C[6a]C[5a,6a]C[6a]) +58O H19 H(C[5a]C[5a,6a]C[5a]) +58O H20 H(N[5a]C[5a,6a]C[5a]) +58O H21 H(C[6a]C[5a,6a]C[6a]) +58O H22 H(CHHO) +58O H23 H(CHHO) +58O H24 H(CHHO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -58O CAL CAN SINGLE n 1.517 0.0183 1.517 0.0183 -58O CAN NBH SINGLE n 1.458 0.0100 1.458 0.0100 -58O CBG CAL SINGLE n 1.517 0.0100 1.517 0.0100 -58O NBH CAP SINGLE n 1.465 0.0100 1.465 0.0100 -58O CAP CAZ SINGLE n 1.509 0.0100 1.509 0.0100 -58O OAV CAA SINGLE n 1.424 0.0117 1.424 0.0117 -58O CBA OAV SINGLE n 1.368 0.0100 1.368 0.0100 -58O CAO NBH SINGLE n 1.458 0.0100 1.458 0.0100 -58O CBI FAE SINGLE n 1.329 0.0135 1.329 0.0135 -58O CAZ CBA SINGLE y 1.399 0.0100 1.399 0.0100 -58O CAZ CAI DOUBLE y 1.387 0.0100 1.387 0.0100 -58O CAK CBA DOUBLE y 1.380 0.0100 1.380 0.0100 -58O NAT CBG SINGLE n 1.457 0.0100 1.457 0.0100 -58O CBG CAM SINGLE n 1.517 0.0100 1.517 0.0100 -58O N1 C2 DOUBLE y 1.339 0.0100 1.339 0.0100 -58O C6 N1 SINGLE y 1.353 0.0100 1.353 0.0100 -58O C6 NAT SINGLE n 1.351 0.0200 1.351 0.0200 -58O CAI CBC SINGLE y 1.402 0.0100 1.402 0.0100 -58O N3 C2 SINGLE y 1.330 0.0100 1.330 0.0100 -58O CBI FAD SINGLE n 1.329 0.0135 1.329 0.0135 -58O C5 C6 DOUBLE y 1.414 0.0103 1.414 0.0103 -58O CBD CAK SINGLE y 1.399 0.0100 1.399 0.0100 -58O CAM CAO SINGLE n 1.517 0.0183 1.517 0.0183 -58O FAC CBI SINGLE n 1.329 0.0135 1.329 0.0135 -58O CBI CAQ SINGLE n 1.515 0.0200 1.515 0.0200 -58O C4 N3 DOUBLE y 1.338 0.0176 1.338 0.0176 -58O C4 C5 SINGLE y 1.401 0.0200 1.401 0.0200 -58O C5 CAJ SINGLE y 1.432 0.0110 1.432 0.0110 -58O C4 SAW SINGLE y 1.695 0.0200 1.695 0.0200 -58O CBC CBD DOUBLE y 1.414 0.0100 1.414 0.0100 -58O CBC CAH SINGLE y 1.429 0.0113 1.429 0.0113 -58O CAY CAJ DOUBLE y 1.338 0.0151 1.338 0.0151 -58O NAU CBD SINGLE y 1.376 0.0100 1.376 0.0100 -58O CAY SAW SINGLE y 1.695 0.0200 1.695 0.0200 -58O CAQ CAY SINGLE n 1.486 0.0100 1.486 0.0100 -58O CAH CAX DOUBLE y 1.417 0.0200 1.417 0.0200 -58O CAX NAU SINGLE y 1.365 0.0151 1.365 0.0151 -58O CAX CAF SINGLE n 1.417 0.0100 1.417 0.0100 -58O CAF NAB TRIPLE n 1.149 0.0200 1.149 0.0200 -58O CAQ H1 SINGLE n 1.089 0.0100 0.974 0.0100 -58O CAQ H2 SINGLE n 1.089 0.0100 0.974 0.0100 -58O CAJ H3 SINGLE n 1.082 0.0130 0.942 0.0149 -58O C2 H4 SINGLE n 1.082 0.0130 0.935 0.0100 -58O NAT H5 SINGLE n 1.016 0.0100 0.873 0.0200 -58O CBG H6 SINGLE n 1.089 0.0100 0.985 0.0100 -58O CAM H7 SINGLE n 1.089 0.0100 0.982 0.0100 -58O CAM H8 SINGLE n 1.089 0.0100 0.982 0.0100 -58O CAO H9 SINGLE n 1.089 0.0100 0.973 0.0129 -58O CAO H10 SINGLE n 1.089 0.0100 0.973 0.0129 -58O CAL H11 SINGLE n 1.089 0.0100 0.982 0.0100 -58O CAL H12 SINGLE n 1.089 0.0100 0.982 0.0100 -58O CAN H13 SINGLE n 1.089 0.0100 0.973 0.0129 -58O CAN H14 SINGLE n 1.089 0.0100 0.973 0.0129 -58O CAP H16 SINGLE n 1.089 0.0100 0.982 0.0103 -58O CAP H17 SINGLE n 1.089 0.0100 0.982 0.0103 -58O CAI H18 SINGLE n 1.082 0.0130 0.944 0.0100 -58O CAH H19 SINGLE n 1.082 0.0130 0.942 0.0152 -58O NAU H20 SINGLE n 1.016 0.0100 0.880 0.0200 -58O CAK H21 SINGLE n 1.082 0.0130 0.940 0.0109 -58O CAA H22 SINGLE n 1.089 0.0100 0.971 0.0157 -58O CAA H23 SINGLE n 1.089 0.0100 0.971 0.0157 -58O CAA H24 SINGLE n 1.089 0.0100 0.971 0.0157 +58O CAL CAN SINGLE n 1.520 0.0101 1.520 0.0101 +58O CAN NBH SINGLE n 1.460 0.0100 1.460 0.0100 +58O CBG CAL SINGLE n 1.518 0.0127 1.518 0.0127 +58O NBH CAP SINGLE n 1.467 0.0103 1.467 0.0103 +58O CAP CAZ SINGLE n 1.511 0.0100 1.511 0.0100 +58O OAV CAA SINGLE n 1.424 0.0142 1.424 0.0142 +58O CBA OAV SINGLE n 1.366 0.0100 1.366 0.0100 +58O CAO NBH SINGLE n 1.460 0.0100 1.460 0.0100 +58O CBI FAE SINGLE n 1.332 0.0100 1.332 0.0100 +58O CAZ CBA SINGLE y 1.394 0.0100 1.394 0.0100 +58O CAZ CAI DOUBLE y 1.387 0.0126 1.387 0.0126 +58O CAK CBA DOUBLE y 1.380 0.0100 1.380 0.0100 +58O NAT CBG SINGLE n 1.458 0.0107 1.458 0.0107 +58O CBG CAM SINGLE n 1.518 0.0127 1.518 0.0127 +58O N1 C2 DOUBLE y 1.339 0.0100 1.339 0.0100 +58O C6 N1 SINGLE y 1.349 0.0100 1.349 0.0100 +58O C6 NAT SINGLE n 1.345 0.0188 1.345 0.0188 +58O CAI CBC SINGLE y 1.396 0.0137 1.396 0.0137 +58O N3 C2 SINGLE y 1.327 0.0100 1.327 0.0100 +58O CBI FAD SINGLE n 1.332 0.0100 1.332 0.0100 +58O C5 C6 DOUBLE y 1.420 0.0104 1.420 0.0104 +58O CBD CAK SINGLE y 1.398 0.0100 1.398 0.0100 +58O CAM CAO SINGLE n 1.520 0.0101 1.520 0.0101 +58O FAC CBI SINGLE n 1.332 0.0100 1.332 0.0100 +58O CBI CAQ SINGLE n 1.496 0.0100 1.496 0.0100 +58O C4 N3 DOUBLE y 1.348 0.0128 1.348 0.0128 +58O C4 C5 SINGLE y 1.388 0.0127 1.388 0.0127 +58O C5 CAJ SINGLE y 1.443 0.0200 1.443 0.0200 +58O C4 SAW SINGLE y 1.723 0.0100 1.723 0.0100 +58O CBC CBD DOUBLE y 1.412 0.0103 1.412 0.0103 +58O CBC CAH SINGLE y 1.427 0.0178 1.427 0.0178 +58O CAY CAJ DOUBLE y 1.348 0.0100 1.348 0.0100 +58O NAU CBD SINGLE y 1.376 0.0108 1.376 0.0108 +58O CAY SAW SINGLE y 1.743 0.0100 1.743 0.0100 +58O CAQ CAY SINGLE n 1.508 0.0173 1.508 0.0173 +58O CAH CAX DOUBLE y 1.378 0.0112 1.378 0.0112 +58O CAX NAU SINGLE y 1.358 0.0200 1.358 0.0200 +58O CAX CAF SINGLE n 1.421 0.0100 1.421 0.0100 +58O CAF NAB TRIPLE n 1.141 0.0100 1.141 0.0100 +58O CAQ H1 SINGLE n 1.092 0.0100 0.985 0.0142 +58O CAQ H2 SINGLE n 1.092 0.0100 0.985 0.0142 +58O CAJ H3 SINGLE n 1.085 0.0150 0.930 0.0100 +58O C2 H4 SINGLE n 1.085 0.0150 0.942 0.0105 +58O NAT H5 SINGLE n 1.013 0.0120 0.869 0.0200 +58O CBG H6 SINGLE n 1.092 0.0100 0.987 0.0100 +58O CAM H7 SINGLE n 1.092 0.0100 0.986 0.0100 +58O CAM H8 SINGLE n 1.092 0.0100 0.986 0.0100 +58O CAO H9 SINGLE n 1.092 0.0100 0.973 0.0187 +58O CAO H10 SINGLE n 1.092 0.0100 0.973 0.0187 +58O CAL H11 SINGLE n 1.092 0.0100 0.986 0.0100 +58O CAL H12 SINGLE n 1.092 0.0100 0.986 0.0100 +58O CAN H13 SINGLE n 1.092 0.0100 0.973 0.0187 +58O CAN H14 SINGLE n 1.092 0.0100 0.973 0.0187 +58O CAP H16 SINGLE n 1.092 0.0100 0.982 0.0141 +58O CAP H17 SINGLE n 1.092 0.0100 0.982 0.0141 +58O CAI H18 SINGLE n 1.085 0.0150 0.943 0.0100 +58O CAH H19 SINGLE n 1.085 0.0150 0.939 0.0100 +58O NAU H20 SINGLE n 1.013 0.0120 0.881 0.0200 +58O CAK H21 SINGLE n 1.085 0.0150 0.940 0.0106 +58O CAA H22 SINGLE n 1.092 0.0100 0.971 0.0159 +58O CAA H23 SINGLE n 1.092 0.0100 0.971 0.0159 +58O CAA H24 SINGLE n 1.092 0.0100 0.971 0.0159 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -158,116 +222,117 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -58O N3 C4 C5 122.412 2.68 -58O N3 C4 SAW 129.030 3.00 -58O C5 C4 SAW 108.558 3.00 -58O C6 C5 C4 118.440 1.50 -58O C6 C5 CAJ 134.556 2.40 -58O C4 C5 CAJ 107.004 1.50 -58O N1 C6 NAT 118.177 1.88 -58O N1 C6 C5 118.749 1.50 -58O NAT C6 C5 123.074 2.29 -58O C2 N1 C6 118.322 1.50 -58O C2 N3 C4 115.778 1.50 -58O FAE CBI FAD 107.197 1.50 -58O FAE CBI FAC 107.197 1.50 -58O FAE CBI CAQ 111.267 1.50 -58O FAD CBI FAC 107.197 1.50 -58O FAD CBI CAQ 111.267 1.50 -58O FAC CBI CAQ 111.267 1.50 -58O CBI CAQ CAY 113.284 1.50 -58O CBI CAQ H1 109.072 1.50 -58O CBI CAQ H2 109.072 1.50 -58O CAY CAQ H1 108.883 1.50 -58O CAY CAQ H2 108.883 1.50 -58O H1 CAQ H2 107.724 1.50 -58O CAJ CAY SAW 108.558 3.00 -58O CAJ CAY CAQ 131.297 2.41 -58O SAW CAY CAQ 120.145 3.00 -58O C4 SAW CAY 108.558 3.00 -58O C5 CAJ CAY 107.321 1.50 -58O C5 CAJ H3 126.066 1.50 -58O CAY CAJ H3 126.613 1.50 -58O N1 C2 N3 126.299 1.50 -58O N1 C2 H4 116.831 1.50 -58O N3 C2 H4 116.871 1.50 -58O CBG NAT C6 123.034 2.33 -58O CBG NAT H5 118.624 1.57 -58O C6 NAT H5 118.342 1.52 -58O CAL CBG NAT 111.209 2.04 -58O CAL CBG CAM 110.769 1.50 -58O CAL CBG H6 107.655 1.50 -58O NAT CBG CAM 111.209 2.04 -58O NAT CBG H6 108.206 1.50 -58O CAM CBG H6 107.655 1.50 -58O CBG CAM CAO 110.795 1.50 -58O CBG CAM H7 109.341 1.50 -58O CBG CAM H8 109.341 1.50 -58O CAO CAM H7 109.507 1.50 -58O CAO CAM H8 109.507 1.50 -58O H7 CAM H8 108.048 1.50 -58O NBH CAO CAM 111.032 1.50 -58O NBH CAO H9 109.373 1.50 -58O NBH CAO H10 109.373 1.50 -58O CAM CAO H9 109.494 1.50 -58O CAM CAO H10 109.494 1.50 -58O H9 CAO H10 108.159 1.50 -58O CAN CAL CBG 110.795 1.50 -58O CAN CAL H11 109.507 1.50 -58O CAN CAL H12 109.507 1.50 -58O CBG CAL H11 109.341 1.50 -58O CBG CAL H12 109.341 1.50 -58O H11 CAL H12 108.048 1.50 -58O CAL CAN NBH 111.032 1.50 -58O CAL CAN H13 109.494 1.50 -58O CAL CAN H14 109.494 1.50 -58O NBH CAN H13 109.373 1.50 -58O NBH CAN H14 109.373 1.50 -58O H13 CAN H14 108.159 1.50 -58O CAN NBH CAP 110.624 1.50 -58O CAN NBH CAO 109.879 1.50 -58O CAP NBH CAO 110.624 1.50 -58O NBH CAP CAZ 113.178 1.54 -58O NBH CAP H16 108.958 1.50 -58O NBH CAP H17 108.958 1.50 -58O CAZ CAP H16 109.072 1.50 -58O CAZ CAP H17 109.072 1.50 -58O H16 CAP H17 107.841 1.50 -58O CAP CAZ CBA 120.077 1.50 -58O CAP CAZ CAI 120.384 1.50 -58O CBA CAZ CAI 119.539 1.50 -58O CAZ CAI CBC 119.851 1.50 -58O CAZ CAI H18 120.175 1.50 -58O CBC CAI H18 119.974 1.50 -58O CAI CBC CBD 119.774 1.50 -58O CAI CBC CAH 133.206 1.50 -58O CBD CBC CAH 107.020 1.50 -58O CBC CAH CAX 108.172 1.50 -58O CBC CAH H19 125.370 1.50 -58O CAX CAH H19 126.458 1.50 -58O CAH CAX NAU 108.264 1.50 -58O CAH CAX CAF 127.182 2.24 -58O NAU CAX CAF 124.554 1.50 -58O CAX CAF NAB 178.257 1.50 -58O CBD NAU CAX 108.354 1.50 -58O CBD NAU H20 125.642 1.50 -58O CAX NAU H20 126.004 2.28 -58O CAK CBD CBC 122.119 1.50 -58O CAK CBD NAU 129.691 1.50 -58O CBC CBD NAU 108.190 1.50 -58O CBA CAK CBD 117.848 1.50 -58O CBA CAK H21 121.214 1.50 -58O CBD CAK H21 120.938 1.50 -58O OAV CBA CAZ 116.982 2.07 -58O OAV CBA CAK 122.148 1.50 -58O CAZ CBA CAK 120.870 1.50 -58O CAA OAV CBA 117.153 1.50 -58O OAV CAA H22 109.428 1.50 -58O OAV CAA H23 109.428 1.50 -58O OAV CAA H24 109.428 1.50 -58O H22 CAA H23 109.509 1.50 -58O H22 CAA H24 109.509 1.50 -58O H23 CAA H24 109.509 1.50 +58O N3 C4 C5 124.014 1.50 +58O N3 C4 SAW 124.785 1.50 +58O C5 C4 SAW 111.201 1.50 +58O C6 C5 C4 117.880 3.00 +58O C6 C5 CAJ 131.283 3.00 +58O C4 C5 CAJ 110.837 1.50 +58O N1 C6 NAT 118.042 3.00 +58O N1 C6 C5 118.512 1.50 +58O NAT C6 C5 123.446 1.50 +58O C2 N1 C6 118.064 1.50 +58O C2 N3 C4 115.626 1.50 +58O FAE CBI FAD 106.564 1.50 +58O FAE CBI FAC 106.564 1.50 +58O FAE CBI CAQ 112.529 1.50 +58O FAD CBI FAC 106.564 1.50 +58O FAD CBI CAQ 112.529 1.50 +58O FAC CBI CAQ 112.529 1.50 +58O CBI CAQ CAY 113.837 3.00 +58O CBI CAQ H1 108.886 1.50 +58O CBI CAQ H2 108.886 1.50 +58O CAY CAQ H1 108.766 1.50 +58O CAY CAQ H2 108.766 1.50 +58O H1 CAQ H2 107.743 1.50 +58O CAJ CAY SAW 111.018 1.50 +58O CAJ CAY CAQ 128.850 1.68 +58O SAW CAY CAQ 120.132 1.50 +58O C4 SAW CAY 95.594 1.50 +58O C5 CAJ CAY 111.350 1.50 +58O C5 CAJ H3 125.704 1.50 +58O CAY CAJ H3 122.946 1.50 +58O N1 C2 N3 125.904 1.50 +58O N1 C2 H4 116.572 1.50 +58O N3 C2 H4 117.524 1.50 +58O CBG NAT C6 124.983 2.63 +58O CBG NAT H5 117.320 3.00 +58O C6 NAT H5 117.696 3.00 +58O CAL CBG NAT 110.857 3.00 +58O CAL CBG CAM 110.630 1.50 +58O CAL CBG H6 107.760 1.78 +58O NAT CBG CAM 110.857 3.00 +58O NAT CBG H6 108.403 1.50 +58O CAM CBG H6 107.760 1.78 +58O CBG CAM CAO 110.411 1.50 +58O CBG CAM H7 109.327 1.50 +58O CBG CAM H8 109.327 1.50 +58O CAO CAM H7 109.588 1.50 +58O CAO CAM H8 109.588 1.50 +58O H7 CAM H8 108.077 1.50 +58O NBH CAO CAM 110.962 1.50 +58O NBH CAO H9 109.362 1.50 +58O NBH CAO H10 109.362 1.50 +58O CAM CAO H9 109.461 1.50 +58O CAM CAO H10 109.461 1.50 +58O H9 CAO H10 108.220 1.50 +58O CAN CAL CBG 110.411 1.50 +58O CAN CAL H11 109.588 1.50 +58O CAN CAL H12 109.588 1.50 +58O CBG CAL H11 109.327 1.50 +58O CBG CAL H12 109.327 1.50 +58O H11 CAL H12 108.077 1.50 +58O CAL CAN NBH 110.962 1.50 +58O CAL CAN H13 109.461 1.50 +58O CAL CAN H14 109.461 1.50 +58O NBH CAN H13 109.362 1.50 +58O NBH CAN H14 109.362 1.50 +58O H13 CAN H14 108.220 1.50 +58O CAN NBH CAP 110.531 1.50 +58O CAN NBH CAO 109.985 1.50 +58O CAP NBH CAO 110.531 1.50 +58O NBH CAP CAZ 113.238 2.34 +58O NBH CAP H16 108.907 1.50 +58O NBH CAP H17 108.907 1.50 +58O CAZ CAP H16 109.180 1.50 +58O CAZ CAP H17 109.180 1.50 +58O H16 CAP H17 107.874 3.00 +58O CAP CAZ CBA 120.116 1.50 +58O CAP CAZ CAI 120.287 2.17 +58O CBA CAZ CAI 119.597 1.50 +58O CAZ CAI CBC 119.777 1.50 +58O CAZ CAI H18 120.154 1.50 +58O CBC CAI H18 120.069 1.50 +58O CAI CBC CBD 119.258 1.50 +58O CAI CBC CAH 133.658 3.00 +58O CBD CBC CAH 107.084 1.50 +58O CBC CAH CAX 108.203 3.00 +58O CBC CAH H19 126.279 1.50 +58O CAX CAH H19 125.518 3.00 +58O CAH CAX NAU 108.390 2.02 +58O CAH CAX CAF 126.913 3.00 +58O NAU CAX CAF 124.697 3.00 +58O CAX CAF NAB 180.000 3.00 +58O CBD NAU CAX 108.112 3.00 +58O CBD NAU H20 125.841 2.07 +58O CAX NAU H20 126.047 3.00 +58O CAK CBD CBC 121.950 1.50 +58O CAK CBD NAU 129.839 1.53 +58O CBC CBD NAU 108.211 1.50 +58O CBA CAK CBD 117.367 1.50 +58O CBA CAK H21 121.259 1.50 +58O CBD CAK H21 121.374 1.50 +58O OAV CBA CAZ 116.083 3.00 +58O OAV CBA CAK 121.866 1.50 +58O CAZ CBA CAK 122.051 1.50 +58O CAA OAV CBA 117.148 1.50 +58O OAV CAA H22 109.437 1.50 +58O OAV CAA H23 109.437 1.50 +58O OAV CAA H24 109.437 1.50 +58O H22 CAA H23 109.501 1.55 +58O H22 CAA H24 109.501 1.55 +58O H23 CAA H24 109.501 1.55 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -278,41 +343,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -58O const_13 N3 C4 C5 C6 0.000 10.0 2 -58O const_64 N3 C4 SAW CAY 180.000 10.0 2 -58O const_sp2_sp2_1 C5 C4 N3 C2 0.000 5.0 2 -58O const_26 CAQ CAY SAW C4 180.000 10.0 2 -58O const_22 C5 CAJ CAY CAQ 180.000 10.0 2 -58O sp2_sp3_8 C6 NAT CBG CAL 120.000 10.0 6 -58O sp3_sp3_51 CAO CAM CBG NAT -60.000 10.0 3 -58O sp3_sp3_3 CAN CAL CBG NAT -60.000 10.0 3 -58O sp3_sp3_31 CBG CAM CAO NBH 60.000 10.0 3 -58O sp3_sp3_26 CAM CAO NBH CAP 60.000 10.0 3 -58O sp3_sp3_10 CBG CAL CAN NBH -60.000 10.0 3 -58O sp3_sp3_20 CAL CAN NBH CAP 180.000 10.0 3 -58O const_19 C6 C5 CAJ CAY 180.000 10.0 2 -58O const_10 C4 C5 C6 NAT 180.000 10.0 2 -58O sp3_sp3_41 CAZ CAP NBH CAN -60.000 10.0 3 -58O sp2_sp3_2 CBA CAZ CAP NBH -90.000 10.0 6 -58O const_60 CBC CAI CAZ CAP 180.000 10.0 2 -58O const_46 CAP CAZ CBA OAV 0.000 10.0 2 -58O const_55 CAZ CAI CBC CBD 0.000 10.0 2 -58O const_66 CAX CAH CBC CAI 180.000 10.0 2 -58O const_27 CAI CBC CBD CAK 0.000 10.0 2 -58O const_40 CBC CAH CAX CAF 180.000 10.0 2 -58O other_tor_1 NAB CAF CAX CAH 90.000 10.0 1 -58O const_37 CAF CAX NAU CBD 180.000 10.0 2 -58O const_33 CAK CBD NAU CAX 180.000 10.0 2 -58O sp2_sp2_5 N1 C6 NAT CBG 0.000 5.0 2 -58O const_sp2_sp2_8 NAT C6 N1 C2 180.000 5.0 2 -58O const_51 CBA CAK CBD CBC 0.000 10.0 2 -58O const_48 CBD CAK CBA OAV 180.000 10.0 2 -58O sp2_sp2_1 CAZ CBA OAV CAA 180.000 5.0 2 -58O sp3_sp3_47 H22 CAA OAV CBA -60.000 10.0 3 -58O const_sp2_sp2_5 N3 C2 N1 C6 0.000 5.0 2 -58O const_sp2_sp2_3 N1 C2 N3 C4 0.000 5.0 2 -58O sp3_sp3_59 CAY CAQ CBI FAE 180.000 10.0 3 -58O sp2_sp3_14 CAJ CAY CAQ CBI -90.000 10.0 6 +58O const_0 N3 C4 C5 C6 0.000 0.0 1 +58O const_1 N3 C4 SAW CAY 180.000 0.0 1 +58O const_2 C5 C4 N3 C2 0.000 0.0 1 +58O const_3 CAQ CAY SAW C4 180.000 0.0 1 +58O const_4 C5 CAJ CAY CAQ 180.000 0.0 1 +58O sp2_sp3_1 C6 NAT CBG CAL 120.000 20.0 6 +58O sp3_sp3_1 CAO CAM CBG NAT -60.000 10.0 3 +58O sp3_sp3_2 CAN CAL CBG NAT -60.000 10.0 3 +58O sp3_sp3_3 CBG CAM CAO NBH 60.000 10.0 3 +58O sp3_sp3_4 CAM CAO NBH CAP 60.000 10.0 3 +58O sp3_sp3_5 CBG CAL CAN NBH -60.000 10.0 3 +58O sp3_sp3_6 CAL CAN NBH CAP 180.000 10.0 3 +58O const_5 C6 C5 CAJ CAY 180.000 0.0 1 +58O const_6 C4 C5 C6 NAT 180.000 0.0 1 +58O sp3_sp3_7 CAZ CAP NBH CAN -60.000 10.0 3 +58O sp2_sp3_2 CBA CAZ CAP NBH -90.000 20.0 6 +58O const_7 CBC CAI CAZ CAP 180.000 0.0 1 +58O const_8 CAP CAZ CBA OAV 0.000 0.0 1 +58O const_9 CAZ CAI CBC CBD 0.000 0.0 1 +58O const_10 CAX CAH CBC CAI 180.000 0.0 1 +58O const_11 CAI CBC CBD CAK 0.000 0.0 1 +58O const_12 CBC CAH CAX CAF 180.000 0.0 1 +58O const_13 CAF CAX NAU CBD 180.000 0.0 1 +58O const_14 CAK CBD NAU CAX 180.000 0.0 1 +58O sp2_sp2_1 N1 C6 NAT CBG 0.000 5.0 2 +58O const_15 NAT C6 N1 C2 180.000 0.0 1 +58O const_16 CBA CAK CBD CBC 0.000 0.0 1 +58O const_17 CBD CAK CBA OAV 180.000 0.0 1 +58O sp2_sp2_2 CAZ CBA OAV CAA 180.000 5.0 2 +58O sp2_sp3_3 H22 CAA OAV CBA -60.000 20.0 3 +58O const_18 N3 C2 N1 C6 0.000 0.0 1 +58O const_19 N1 C2 N3 C4 0.000 0.0 1 +58O sp3_sp3_8 CAY CAQ CBI FAE 180.000 10.0 3 +58O sp2_sp3_4 CAJ CAY CAQ CBI -90.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -321,66 +386,115 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -58O chir_1 CBI FAE FAD FAC both -58O chir_2 CBG NAT CAL CAM both -58O chir_3 NBH CAP CAN CAO both +58O chir_1 CBI FAE FAD FAC both +58O chir_2 CBG NAT CAL CAM both +58O chir_3 NBH CAP CAN CAO both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -58O plan-1 C2 0.020 -58O plan-1 C4 0.020 -58O plan-1 C5 0.020 -58O plan-1 C6 0.020 -58O plan-1 CAJ 0.020 -58O plan-1 CAQ 0.020 -58O plan-1 CAY 0.020 -58O plan-1 H3 0.020 -58O plan-1 H4 0.020 -58O plan-1 N1 0.020 -58O plan-1 N3 0.020 -58O plan-1 NAT 0.020 -58O plan-1 SAW 0.020 -58O plan-2 CAF 0.020 -58O plan-2 CAH 0.020 -58O plan-2 CAI 0.020 -58O plan-2 CAK 0.020 -58O plan-2 CAP 0.020 -58O plan-2 CAX 0.020 -58O plan-2 CAZ 0.020 -58O plan-2 CBA 0.020 -58O plan-2 CBC 0.020 -58O plan-2 CBD 0.020 -58O plan-2 H18 0.020 -58O plan-2 H19 0.020 -58O plan-2 H20 0.020 -58O plan-2 H21 0.020 -58O plan-2 NAU 0.020 -58O plan-2 OAV 0.020 -58O plan-3 C6 0.020 -58O plan-3 CBG 0.020 -58O plan-3 H5 0.020 -58O plan-3 NAT 0.020 +58O plan-1 C4 0.020 +58O plan-1 C5 0.020 +58O plan-1 C6 0.020 +58O plan-1 CAJ 0.020 +58O plan-1 CAQ 0.020 +58O plan-1 CAY 0.020 +58O plan-1 H3 0.020 +58O plan-1 N3 0.020 +58O plan-1 SAW 0.020 +58O plan-2 C2 0.020 +58O plan-2 C4 0.020 +58O plan-2 C5 0.020 +58O plan-2 C6 0.020 +58O plan-2 CAJ 0.020 +58O plan-2 H4 0.020 +58O plan-2 N1 0.020 +58O plan-2 N3 0.020 +58O plan-2 NAT 0.020 +58O plan-2 SAW 0.020 +58O plan-3 CAH 0.020 +58O plan-3 CAI 0.020 +58O plan-3 CAK 0.020 +58O plan-3 CAP 0.020 +58O plan-3 CAZ 0.020 +58O plan-3 CBA 0.020 +58O plan-3 CBC 0.020 +58O plan-3 CBD 0.020 +58O plan-3 H18 0.020 +58O plan-3 H21 0.020 +58O plan-3 NAU 0.020 +58O plan-3 OAV 0.020 +58O plan-4 CAF 0.020 +58O plan-4 CAH 0.020 +58O plan-4 CAI 0.020 +58O plan-4 CAK 0.020 +58O plan-4 CAX 0.020 +58O plan-4 CBC 0.020 +58O plan-4 CBD 0.020 +58O plan-4 H19 0.020 +58O plan-4 H20 0.020 +58O plan-4 NAU 0.020 +58O plan-5 C6 0.020 +58O plan-5 CBG 0.020 +58O plan-5 H5 0.020 +58O plan-5 NAT 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +58O ring-1 C4 YES +58O ring-1 C5 YES +58O ring-1 CAY YES +58O ring-1 SAW YES +58O ring-1 CAJ YES +58O ring-2 C4 YES +58O ring-2 C5 YES +58O ring-2 C6 YES +58O ring-2 N1 YES +58O ring-2 N3 YES +58O ring-2 C2 YES +58O ring-3 CBG NO +58O ring-3 CAM NO +58O ring-3 CAO NO +58O ring-3 CAL NO +58O ring-3 CAN NO +58O ring-3 NBH NO +58O ring-4 CAZ YES +58O ring-4 CAI YES +58O ring-4 CBC YES +58O ring-4 CBD YES +58O ring-4 CAK YES +58O ring-4 CBA YES +58O ring-5 CBC YES +58O ring-5 CAH YES +58O ring-5 CAX YES +58O ring-5 NAU YES +58O ring-5 CBD YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -58O SMILES ACDLabs 12.01 c12sc(CC(F)(F)F)cc1c(ncn2)NC3CCN(CC3)Cc4c(cc5c(c4)cc(C#N)n5)OC -58O InChI InChI 1.03 InChI=1S/C24H23F3N6OS/c1-34-21-9-20-14(7-17(11-28)31-20)6-15(21)12-33-4-2-16(3-5-33)32-22-19-8-18(10-24(25,26)27)35-23(19)30-13-29-22/h6-9,13,16,31H,2-5,10,12H2,1H3,(H,29,30,32) -58O InChIKey InChI 1.03 ZIAHUDJHXDVKDL-UHFFFAOYSA-N -58O SMILES_CANONICAL CACTVS 3.385 COc1cc2[nH]c(cc2cc1CN3CCC(CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)C#N -58O SMILES CACTVS 3.385 COc1cc2[nH]c(cc2cc1CN3CCC(CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)C#N -58O SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 COc1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc([nH]2)C#N -58O SMILES "OpenEye OEToolkits" 1.9.2 COc1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc([nH]2)C#N +58O SMILES ACDLabs 12.01 "c12sc(CC(F)(F)F)cc1c(ncn2)NC3CCN(CC3)Cc4c(cc5c(c4)cc(C#N)n5)OC" +58O InChI InChI 1.03 "InChI=1S/C24H23F3N6OS/c1-34-21-9-20-14(7-17(11-28)31-20)6-15(21)12-33-4-2-16(3-5-33)32-22-19-8-18(10-24(25,26)27)35-23(19)30-13-29-22/h6-9,13,16,31H,2-5,10,12H2,1H3,(H,29,30,32)" +58O InChIKey InChI 1.03 ZIAHUDJHXDVKDL-UHFFFAOYSA-N +58O SMILES_CANONICAL CACTVS 3.385 "COc1cc2[nH]c(cc2cc1CN3CCC(CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)C#N" +58O SMILES CACTVS 3.385 "COc1cc2[nH]c(cc2cc1CN3CCC(CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)C#N" +58O SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc([nH]2)C#N" +58O SMILES "OpenEye OEToolkits" 1.9.2 "COc1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc([nH]2)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -58O acedrg 243 "dictionary generator" -58O acedrg_database 11 "data source" -58O rdkit 2017.03.2 "Chemoinformatics tool" -58O refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +58O acedrg 326 "dictionary generator" +58O acedrg_database 12 "data source" +58O rdkit 2023.03.3 "Chemoinformatics tool" +58O servalcat 0.4.120 'optimization tool' diff --git a/5/58P.cif b/5/58P.cif index ef2dd051b..0b3805bd4 100644 --- a/5/58P.cif +++ b/5/58P.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,163 +7,235 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -58P 58P "1-[(2S)-2,3-dihydroxypropyl]-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile" NON-POLYMER 65 38 . -# +58P 58P "1-[(2S)-2,3-dihydroxypropyl]-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile" NON-POLYMER 65 38 . + data_comp_58P -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -58P C4 C CR56 0 -10.730 -7.728 -11.683 -58P C5 C CR56 0 -10.747 -9.053 -12.205 -58P C6 C CR6 0 -11.872 -9.862 -11.896 -58P N1 N NRD6 0 -12.863 -9.337 -11.129 -58P N3 N NRD6 0 -11.732 -7.242 -10.924 -58P FAE F F 0 -6.272 -7.054 -11.945 -58P CBM C CT 0 -6.237 -8.109 -12.752 -58P FAF F F 0 -6.214 -9.195 -11.986 -58P FAG F F 0 -5.084 -8.066 -13.412 -58P CAU C CH2 0 -7.420 -8.120 -13.703 -58P CBB C CR5 0 -8.733 -8.263 -13.019 -58P SAZ S S2 0 -9.335 -6.962 -12.161 -58P CAN C CR15 0 -9.560 -9.327 -12.983 -58P C2 C CR16 0 -12.747 -8.074 -10.687 -58P NAY N NH1 0 -11.989 -11.150 -12.351 -58P CBI C CH1 0 -13.045 -12.083 -11.972 -58P CAQ C CH2 0 -13.124 -13.238 -12.955 -58P CAS C CH2 0 -14.163 -14.257 -12.512 -58P CAP C CH2 0 -12.850 -12.595 -10.556 -58P CAR C CH2 0 -13.884 -13.661 -10.207 -58P NBJ N NT 0 -13.870 -14.762 -11.171 -58P CAT C CH2 0 -14.814 -15.819 -10.779 -58P CBA C CR6 0 -14.562 -17.144 -11.460 -58P CAL C CR16 0 -15.468 -17.639 -12.392 -58P CAJ C CR16 0 -13.402 -17.892 -11.153 -58P CAK C CR16 0 -13.130 -19.110 -11.749 -58P CBH C CR56 0 -14.047 -19.595 -12.683 -58P CBE C CR56 0 -15.217 -18.873 -13.014 -58P CAM C CR15 0 -15.915 -19.648 -13.985 -58P CBC C CR5 0 -15.154 -20.816 -14.218 -58P CAH C CSP 0 -15.476 -21.868 -15.111 -58P NAA N NSP 0 -15.775 -22.721 -15.822 -58P NBK N NR5 0 -14.028 -20.769 -13.428 -58P CAV C CH2 0 -12.961 -21.769 -13.340 -58P CBL C CH1 0 -13.241 -22.811 -12.280 -58P OAD O OH1 0 -13.128 -22.228 -10.986 -58P CAO C CH2 0 -12.287 -23.982 -12.388 -58P OAB O OH1 0 -12.617 -25.007 -11.455 -58P H1 H H 0 -7.313 -8.856 -14.331 -58P H2 H H 0 -7.422 -7.292 -14.216 -58P H3 H H 0 -9.390 -10.149 -13.409 -58P H4 H H 0 -13.447 -7.746 -10.162 -58P H5 H H 0 -11.383 -11.435 -12.913 -58P H6 H H 0 -13.908 -11.610 -12.004 -58P H7 H H 0 -13.360 -12.894 -13.843 -58P H8 H H 0 -12.246 -13.672 -13.019 -58P H9 H H 0 -14.174 -14.995 -13.146 -58P H10 H H 0 -15.043 -13.843 -12.516 -58P H11 H H 0 -12.929 -11.846 -9.926 -58P H12 H H 0 -11.948 -12.972 -10.468 -58P H13 H H 0 -14.770 -13.259 -10.193 -58P H14 H H 0 -13.695 -14.007 -9.317 -58P H16 H H 0 -15.728 -15.522 -10.982 -58P H17 H H 0 -14.759 -15.957 -9.809 -58P H18 H H 0 -16.247 -17.150 -12.607 -58P H19 H H 0 -12.797 -17.554 -10.526 -58P H20 H H 0 -12.355 -19.592 -11.533 -58P H21 H H 0 -16.733 -19.416 -14.391 -58P H22 H H 0 -12.106 -21.314 -13.135 -58P H23 H H 0 -12.863 -22.214 -14.219 -58P H24 H H 0 -14.168 -23.145 -12.391 -58P H25 H H 0 -13.582 -22.683 -10.433 -58P H26 H H 0 -11.364 -23.672 -12.216 -58P H27 H H 0 -12.322 -24.353 -13.303 -58P H28 H H 0 -12.150 -25.690 -11.634 +58P C4 C1 C CR56 0 -10.866 -7.559 -11.782 +58P C5 C2 C CR56 0 -10.828 -8.887 -12.184 +58P C6 C3 C CR6 0 -11.928 -9.710 -11.814 +58P N1 N1 N N20 0 -12.928 -9.149 -11.095 +58P N3 N2 N N20 0 -11.872 -7.019 -11.071 +58P FAE F1 F F 0 -6.155 -7.911 -11.854 +58P CBM C4 C CT 0 -6.330 -8.584 -12.990 +58P FAF F2 F F 0 -6.501 -9.860 -12.650 +58P FAG F3 F F 0 -5.173 -8.520 -13.647 +58P CAU C5 C CH2 0 -7.472 -8.051 -13.796 +58P CBB C6 C CR5 0 -8.800 -8.130 -13.087 +58P SAZ S1 S S2 0 -9.465 -6.719 -12.315 +58P CAN C7 C CR15 0 -9.616 -9.196 -12.942 +58P C2 C8 C CR16 0 -12.856 -7.852 -10.765 +58P NAY N3 N NH1 0 -12.002 -11.035 -12.147 +58P CBI C9 C CH1 0 -13.057 -12.002 -11.840 +58P CAQ C10 C CH2 0 -13.197 -13.092 -12.904 +58P CAS C11 C CH2 0 -14.200 -14.161 -12.481 +58P CAP C12 C CH2 0 -12.794 -12.601 -10.460 +58P CAR C13 C CH2 0 -13.809 -13.686 -10.114 +58P NBJ N4 N N30 0 -13.879 -14.730 -11.156 +58P CAT C14 C CH2 0 -14.801 -15.828 -10.778 +58P CBA C15 C CR6 0 -14.512 -17.147 -11.450 +58P CAL C16 C CR16 0 -15.344 -17.634 -12.448 +58P CAJ C17 C CR16 0 -13.391 -17.896 -11.064 +58P CAK C18 C CR16 0 -13.079 -19.106 -11.642 +58P CBH C19 C CR56 0 -13.925 -19.581 -12.644 +58P CBE C20 C CR56 0 -15.060 -18.856 -13.057 +58P CAM C21 C CR15 0 -15.681 -19.624 -14.080 +58P CBC C22 C CR5 0 -14.941 -20.769 -14.271 +58P CAH C23 C CSP 0 -15.232 -21.800 -15.206 +58P NAA N5 N NSP 0 -15.466 -22.626 -15.957 +58P NBK N6 N NH0 0 -13.861 -20.757 -13.397 +58P CAV C24 C CH2 0 -12.838 -21.802 -13.288 +58P CBL C25 C CH1 0 -13.251 -22.911 -12.322 +58P OAD O1 O OH1 0 -13.359 -22.346 -11.017 +58P CAO C26 C CH2 0 -12.286 -24.086 -12.301 +58P OAB O2 O OH1 0 -12.717 -25.090 -11.387 +58P H1 H1 H H 0 -7.290 -7.110 -14.024 +58P H2 H2 H H 0 -7.532 -8.558 -14.638 +58P H3 H3 H H 0 -9.408 -10.030 -13.296 +58P H4 H4 H H 0 -13.577 -7.506 -10.267 +58P H5 H5 H H 0 -11.322 -11.355 -12.587 +58P H6 H6 H H 0 -13.917 -11.519 -11.800 +58P H7 H7 H H 0 -13.492 -12.682 -13.751 +58P H8 H8 H H 0 -12.317 -13.509 -13.059 +58P H9 H9 H H 0 -14.194 -14.871 -13.149 +58P H10 H10 H H 0 -15.098 -13.773 -12.467 +58P H11 H11 H H 0 -12.837 -11.884 -9.784 +58P H12 H12 H H 0 -11.885 -12.982 -10.440 +58P H13 H13 H H 0 -13.548 -14.090 -9.266 +58P H14 H14 H H 0 -14.689 -13.278 -9.992 +58P H16 H16 H H 0 -14.764 -15.967 -9.805 +58P H17 H17 H H 0 -15.728 -15.557 -10.968 +58P H18 H18 H H 0 -16.101 -17.139 -12.716 +58P H19 H19 H H 0 -12.832 -17.563 -10.388 +58P H20 H20 H H 0 -12.317 -19.595 -11.365 +58P H21 H21 H H 0 -16.462 -19.397 -14.550 +58P H22 H22 H H 0 -12.001 -21.401 -12.983 +58P H23 H23 H H 0 -12.679 -22.182 -14.174 +58P H24 H24 H H 0 -14.149 -23.246 -12.583 +58P H25 H25 H H 0 -13.763 -22.890 -10.475 +58P H26 H26 H H 0 -11.392 -23.776 -12.036 +58P H27 H27 H H 0 -12.223 -24.478 -13.200 +58P H28 H28 H H 0 -12.161 -25.727 -11.401 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +58P C4 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a]){1|C<4>,1|N<2>,1|N<3>,2|H<1>} +58P C5 C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]H)(C[6a]N[6a]N){1|C<3>,1|C<4>} +58P C6 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NC[6]H){1|C<3>,1|N<2>,1|S<2>,2|H<1>} +58P N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){2|C<3>} +58P N3 N[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]N[6a]H){3|C<3>} +58P FAE F(CCFF) +58P CBM C(CC[5a]HH)(F)3 +58P FAF F(CCFF) +58P FAG F(CCFF) +58P CAU C(C[5a]C[5a]S[5a])(CF3)(H)2 +58P CBB C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){1|C<3>,1|N<2>} +58P SAZ S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|H<1>,2|C<3>} +58P CAN C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|N<3>,2|N<2>} +58P C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,1|N<3>,1|S<2>} +58P NAY N(C[6a]C[5a,6a]N[6a])(C[6]C[6]2H)(H) +58P CBI C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|N<3>,4|H<1>} +58P CAQ C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +58P CAS C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +58P CAP C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +58P CAR C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +58P NBJ N[6](C[6]C[6]HH)2(CC[6a]HH){1|C<4>,4|H<1>} +58P CAT C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +58P CBA C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CN[6]HH){1|H<1>,2|C<3>} +58P CAL C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(H){1|N<3>,2|C<3>,2|H<1>} +58P CAJ C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<3>} +58P CAK C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){2|C<4>,3|C<3>} +58P CBH C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<2>,1|C<3>,3|H<1>} +58P CBE C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +58P CAM C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,2|C<3>} +58P CBC C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CN){2|C<3>} +58P CAH C(C[5a]C[5a]N[5a])(N) +58P NAA N(CC[5a]) +58P NBK N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){2|C<3>,2|H<1>} +58P CAV C(N[5a]C[5a,6a]C[5a])(CCHO)(H)2 +58P CBL C(CN[5a]HH)(CHHO)(OH)(H) +58P OAD O(CCCH)(H) +58P CAO C(CCHO)(OH)(H)2 +58P OAB O(CCHH)(H) +58P H1 H(CC[5a]CH) +58P H2 H(CC[5a]CH) +58P H3 H(C[5a]C[5a,6a]C[5a]) +58P H4 H(C[6a]N[6a]2) +58P H5 H(NC[6a]C[6]) +58P H6 H(C[6]C[6]2N) +58P H7 H(C[6]C[6]2H) +58P H8 H(C[6]C[6]2H) +58P H9 H(C[6]C[6]N[6]H) +58P H10 H(C[6]C[6]N[6]H) +58P H11 H(C[6]C[6]2H) +58P H12 H(C[6]C[6]2H) +58P H13 H(C[6]C[6]N[6]H) +58P H14 H(C[6]C[6]N[6]H) +58P H16 H(CC[6a]N[6]H) +58P H17 H(CC[6a]N[6]H) +58P H18 H(C[6a]C[5a,6a]C[6a]) +58P H19 H(C[6a]C[6a]2) +58P H20 H(C[6a]C[5a,6a]C[6a]) +58P H21 H(C[5a]C[5a,6a]C[5a]) +58P H22 H(CN[5a]CH) +58P H23 H(CN[5a]CH) +58P H24 H(CCCO) +58P H25 H(OC) +58P H26 H(CCHO) +58P H27 H(CCHO) +58P H28 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -58P CAH NAA TRIPLE n 1.149 0.0200 1.149 0.0200 -58P CBC CAH SINGLE n 1.417 0.0100 1.417 0.0100 -58P NBK CAV SINGLE n 1.462 0.0100 1.462 0.0100 -58P CAV CBL SINGLE n 1.512 0.0200 1.512 0.0200 -58P CBC NBK SINGLE y 1.371 0.0118 1.371 0.0118 -58P CAM CBC DOUBLE y 1.417 0.0200 1.417 0.0200 -58P CBH NBK SINGLE y 1.385 0.0120 1.385 0.0120 -58P CAU CBB SINGLE n 1.486 0.0100 1.486 0.0100 -58P CBM CAU SINGLE n 1.515 0.0200 1.515 0.0200 -58P CBE CAM SINGLE y 1.429 0.0113 1.429 0.0113 -58P CBB SAZ SINGLE y 1.695 0.0200 1.695 0.0200 -58P C4 SAZ SINGLE y 1.695 0.0200 1.695 0.0200 -58P CBB CAN DOUBLE y 1.338 0.0151 1.338 0.0151 -58P CBL CAO SINGLE n 1.514 0.0100 1.514 0.0100 -58P CAO OAB SINGLE n 1.425 0.0100 1.425 0.0100 -58P CBH CBE SINGLE y 1.412 0.0100 1.412 0.0100 -58P CAK CBH DOUBLE y 1.392 0.0100 1.392 0.0100 -58P C5 CAN SINGLE y 1.432 0.0110 1.432 0.0110 -58P CAL CBE DOUBLE y 1.402 0.0100 1.402 0.0100 -58P CBL OAD SINGLE n 1.424 0.0199 1.424 0.0199 -58P CAQ CAS SINGLE n 1.517 0.0183 1.517 0.0183 -58P CBI CAQ SINGLE n 1.517 0.0100 1.517 0.0100 -58P C4 C5 DOUBLE y 1.401 0.0200 1.401 0.0200 -58P C4 N3 SINGLE y 1.338 0.0176 1.338 0.0176 -58P CBM FAG SINGLE n 1.329 0.0135 1.329 0.0135 -58P C5 C6 SINGLE y 1.414 0.0103 1.414 0.0103 -58P CAS NBJ SINGLE n 1.458 0.0100 1.458 0.0100 -58P N3 C2 DOUBLE y 1.330 0.0100 1.330 0.0100 -58P CAJ CAK SINGLE y 1.378 0.0100 1.378 0.0100 -58P FAE CBM SINGLE n 1.329 0.0135 1.329 0.0135 -58P CBM FAF SINGLE n 1.329 0.0135 1.329 0.0135 -58P CBA CAL SINGLE y 1.387 0.0100 1.387 0.0100 -58P C6 NAY SINGLE n 1.351 0.0200 1.351 0.0200 -58P C6 N1 DOUBLE y 1.353 0.0100 1.353 0.0100 -58P NAY CBI SINGLE n 1.457 0.0100 1.457 0.0100 -58P N1 C2 SINGLE y 1.339 0.0100 1.339 0.0100 -58P CBI CAP SINGLE n 1.517 0.0100 1.517 0.0100 -58P CBA CAJ DOUBLE y 1.398 0.0200 1.398 0.0200 -58P CAT CBA SINGLE n 1.509 0.0100 1.509 0.0100 -58P NBJ CAT SINGLE n 1.465 0.0100 1.465 0.0100 -58P CAR NBJ SINGLE n 1.458 0.0100 1.458 0.0100 -58P CAP CAR SINGLE n 1.517 0.0183 1.517 0.0183 -58P CAU H1 SINGLE n 1.089 0.0100 0.974 0.0100 -58P CAU H2 SINGLE n 1.089 0.0100 0.974 0.0100 -58P CAN H3 SINGLE n 1.082 0.0130 0.942 0.0149 -58P C2 H4 SINGLE n 1.082 0.0130 0.935 0.0100 -58P NAY H5 SINGLE n 1.016 0.0100 0.873 0.0200 -58P CBI H6 SINGLE n 1.089 0.0100 0.985 0.0100 -58P CAQ H7 SINGLE n 1.089 0.0100 0.982 0.0100 -58P CAQ H8 SINGLE n 1.089 0.0100 0.982 0.0100 -58P CAS H9 SINGLE n 1.089 0.0100 0.973 0.0129 -58P CAS H10 SINGLE n 1.089 0.0100 0.973 0.0129 -58P CAP H11 SINGLE n 1.089 0.0100 0.982 0.0100 -58P CAP H12 SINGLE n 1.089 0.0100 0.982 0.0100 -58P CAR H13 SINGLE n 1.089 0.0100 0.973 0.0129 -58P CAR H14 SINGLE n 1.089 0.0100 0.973 0.0129 -58P CAT H16 SINGLE n 1.089 0.0100 0.982 0.0103 -58P CAT H17 SINGLE n 1.089 0.0100 0.982 0.0103 -58P CAL H18 SINGLE n 1.082 0.0130 0.944 0.0100 -58P CAJ H19 SINGLE n 1.082 0.0130 0.935 0.0103 -58P CAK H20 SINGLE n 1.082 0.0130 0.938 0.0185 -58P CAM H21 SINGLE n 1.082 0.0130 0.942 0.0152 -58P CAV H22 SINGLE n 1.089 0.0100 0.990 0.0100 -58P CAV H23 SINGLE n 1.089 0.0100 0.990 0.0100 -58P CBL H24 SINGLE n 1.089 0.0100 0.992 0.0184 -58P OAD H25 SINGLE n 0.970 0.0120 0.848 0.0200 -58P CAO H26 SINGLE n 1.089 0.0100 0.988 0.0200 -58P CAO H27 SINGLE n 1.089 0.0100 0.988 0.0200 -58P OAB H28 SINGLE n 0.970 0.0120 0.846 0.0200 +58P CAH NAA TRIPLE n 1.141 0.0100 1.141 0.0100 +58P CBC CAH SINGLE n 1.421 0.0100 1.421 0.0100 +58P NBK CAV SINGLE n 1.463 0.0100 1.463 0.0100 +58P CAV CBL SINGLE n 1.520 0.0161 1.520 0.0161 +58P CBC NBK SINGLE y 1.384 0.0131 1.384 0.0131 +58P CAM CBC DOUBLE y 1.376 0.0147 1.376 0.0147 +58P CBH NBK SINGLE y 1.390 0.0156 1.390 0.0156 +58P CAU CBB SINGLE n 1.508 0.0173 1.508 0.0173 +58P CBM CAU SINGLE n 1.496 0.0100 1.496 0.0100 +58P CBE CAM SINGLE y 1.427 0.0178 1.427 0.0178 +58P CBB SAZ SINGLE y 1.743 0.0100 1.743 0.0100 +58P C4 SAZ SINGLE y 1.723 0.0100 1.723 0.0100 +58P CBB CAN DOUBLE y 1.348 0.0100 1.348 0.0100 +58P CBL CAO SINGLE n 1.516 0.0103 1.516 0.0103 +58P CAO OAB SINGLE n 1.424 0.0117 1.424 0.0117 +58P CBH CBE SINGLE y 1.410 0.0100 1.410 0.0100 +58P CAK CBH DOUBLE y 1.393 0.0100 1.393 0.0100 +58P C5 CAN SINGLE y 1.443 0.0200 1.443 0.0200 +58P CAL CBE DOUBLE y 1.396 0.0137 1.396 0.0137 +58P CBL OAD SINGLE n 1.423 0.0129 1.423 0.0129 +58P CAQ CAS SINGLE n 1.520 0.0101 1.520 0.0101 +58P CBI CAQ SINGLE n 1.518 0.0127 1.518 0.0127 +58P C4 C5 DOUBLE y 1.388 0.0127 1.388 0.0127 +58P C4 N3 SINGLE y 1.348 0.0128 1.348 0.0128 +58P CBM FAG SINGLE n 1.332 0.0100 1.332 0.0100 +58P C5 C6 SINGLE y 1.420 0.0104 1.420 0.0104 +58P CAS NBJ SINGLE n 1.460 0.0100 1.460 0.0100 +58P N3 C2 DOUBLE y 1.327 0.0100 1.327 0.0100 +58P CAJ CAK SINGLE y 1.377 0.0103 1.377 0.0103 +58P FAE CBM SINGLE n 1.332 0.0100 1.332 0.0100 +58P CBM FAF SINGLE n 1.332 0.0100 1.332 0.0100 +58P CBA CAL SINGLE y 1.386 0.0100 1.386 0.0100 +58P C6 NAY SINGLE n 1.345 0.0188 1.345 0.0188 +58P C6 N1 DOUBLE y 1.349 0.0100 1.349 0.0100 +58P NAY CBI SINGLE n 1.458 0.0107 1.458 0.0107 +58P N1 C2 SINGLE y 1.339 0.0100 1.339 0.0100 +58P CBI CAP SINGLE n 1.518 0.0127 1.518 0.0127 +58P CBA CAJ DOUBLE y 1.402 0.0114 1.402 0.0114 +58P CAT CBA SINGLE n 1.505 0.0100 1.505 0.0100 +58P NBJ CAT SINGLE n 1.467 0.0103 1.467 0.0103 +58P CAR NBJ SINGLE n 1.460 0.0100 1.460 0.0100 +58P CAP CAR SINGLE n 1.520 0.0101 1.520 0.0101 +58P CAU H1 SINGLE n 1.092 0.0100 0.985 0.0142 +58P CAU H2 SINGLE n 1.092 0.0100 0.985 0.0142 +58P CAN H3 SINGLE n 1.085 0.0150 0.930 0.0100 +58P C2 H4 SINGLE n 1.085 0.0150 0.942 0.0105 +58P NAY H5 SINGLE n 1.013 0.0120 0.869 0.0200 +58P CBI H6 SINGLE n 1.092 0.0100 0.987 0.0100 +58P CAQ H7 SINGLE n 1.092 0.0100 0.986 0.0100 +58P CAQ H8 SINGLE n 1.092 0.0100 0.986 0.0100 +58P CAS H9 SINGLE n 1.092 0.0100 0.973 0.0187 +58P CAS H10 SINGLE n 1.092 0.0100 0.973 0.0187 +58P CAP H11 SINGLE n 1.092 0.0100 0.986 0.0100 +58P CAP H12 SINGLE n 1.092 0.0100 0.986 0.0100 +58P CAR H13 SINGLE n 1.092 0.0100 0.973 0.0187 +58P CAR H14 SINGLE n 1.092 0.0100 0.973 0.0187 +58P CAT H16 SINGLE n 1.092 0.0100 0.982 0.0141 +58P CAT H17 SINGLE n 1.092 0.0100 0.982 0.0141 +58P CAL H18 SINGLE n 1.085 0.0150 0.943 0.0100 +58P CAJ H19 SINGLE n 1.085 0.0150 0.938 0.0104 +58P CAK H20 SINGLE n 1.085 0.0150 0.947 0.0200 +58P CAM H21 SINGLE n 1.085 0.0150 0.939 0.0100 +58P CAV H22 SINGLE n 1.092 0.0100 0.977 0.0126 +58P CAV H23 SINGLE n 1.092 0.0100 0.977 0.0126 +58P CBL H24 SINGLE n 1.092 0.0100 0.994 0.0200 +58P OAD H25 SINGLE n 0.972 0.0180 0.864 0.0200 +58P CAO H26 SINGLE n 1.092 0.0100 0.983 0.0103 +58P CAO H27 SINGLE n 1.092 0.0100 0.983 0.0103 +58P OAB H28 SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -172,129 +243,130 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -58P SAZ C4 C5 108.558 3.00 -58P SAZ C4 N3 129.030 3.00 -58P C5 C4 N3 122.412 2.68 -58P CAN C5 C4 107.004 1.50 -58P CAN C5 C6 134.556 2.40 -58P C4 C5 C6 118.440 1.50 -58P C5 C6 NAY 123.074 2.29 -58P C5 C6 N1 118.749 1.50 -58P NAY C6 N1 118.177 1.88 -58P C6 N1 C2 118.322 1.50 -58P C4 N3 C2 115.778 1.50 -58P CAU CBM FAG 111.267 1.50 -58P CAU CBM FAE 111.267 1.50 -58P CAU CBM FAF 111.267 1.50 -58P FAG CBM FAE 107.197 1.50 -58P FAG CBM FAF 107.197 1.50 -58P FAE CBM FAF 107.197 1.50 -58P CBB CAU CBM 113.284 1.50 -58P CBB CAU H1 108.883 1.50 -58P CBB CAU H2 108.883 1.50 -58P CBM CAU H1 109.072 1.50 -58P CBM CAU H2 109.072 1.50 -58P H1 CAU H2 107.724 1.50 -58P CAU CBB SAZ 120.145 3.00 -58P CAU CBB CAN 131.297 2.41 -58P SAZ CBB CAN 108.558 3.00 -58P CBB SAZ C4 108.558 3.00 -58P CBB CAN C5 107.321 1.50 -58P CBB CAN H3 126.613 1.50 -58P C5 CAN H3 126.066 1.50 -58P N3 C2 N1 126.299 1.50 -58P N3 C2 H4 116.871 1.50 -58P N1 C2 H4 116.831 1.50 -58P C6 NAY CBI 123.034 2.33 -58P C6 NAY H5 118.342 1.52 -58P CBI NAY H5 118.624 1.57 -58P CAQ CBI NAY 111.209 2.04 -58P CAQ CBI CAP 110.769 1.50 -58P CAQ CBI H6 107.655 1.50 -58P NAY CBI CAP 111.209 2.04 -58P NAY CBI H6 108.206 1.50 -58P CAP CBI H6 107.655 1.50 -58P CAS CAQ CBI 110.795 1.50 -58P CAS CAQ H7 109.507 1.50 -58P CAS CAQ H8 109.507 1.50 -58P CBI CAQ H7 109.341 1.50 -58P CBI CAQ H8 109.341 1.50 -58P H7 CAQ H8 108.048 1.50 -58P CAQ CAS NBJ 111.032 1.50 -58P CAQ CAS H9 109.494 1.50 -58P CAQ CAS H10 109.494 1.50 -58P NBJ CAS H9 109.373 1.50 -58P NBJ CAS H10 109.373 1.50 -58P H9 CAS H10 108.159 1.50 -58P CBI CAP CAR 110.795 1.50 -58P CBI CAP H11 109.341 1.50 -58P CBI CAP H12 109.341 1.50 -58P CAR CAP H11 109.507 1.50 -58P CAR CAP H12 109.507 1.50 -58P H11 CAP H12 108.048 1.50 -58P NBJ CAR CAP 111.032 1.50 -58P NBJ CAR H13 109.373 1.50 -58P NBJ CAR H14 109.373 1.50 -58P CAP CAR H13 109.494 1.50 -58P CAP CAR H14 109.494 1.50 -58P H13 CAR H14 108.159 1.50 -58P CAS NBJ CAT 110.624 1.50 -58P CAS NBJ CAR 109.879 1.50 -58P CAT NBJ CAR 110.624 1.50 -58P CBA CAT NBJ 113.178 1.54 -58P CBA CAT H16 109.072 1.50 -58P CBA CAT H17 109.072 1.50 -58P NBJ CAT H16 108.958 1.50 -58P NBJ CAT H17 108.958 1.50 -58P H16 CAT H17 107.841 1.50 -58P CAL CBA CAJ 119.602 1.50 -58P CAL CBA CAT 120.161 1.50 -58P CAJ CBA CAT 120.238 1.50 -58P CBE CAL CBA 119.484 1.50 -58P CBE CAL H18 120.158 1.50 -58P CBA CAL H18 120.359 1.50 -58P CAK CAJ CBA 122.017 1.50 -58P CAK CAJ H19 118.810 1.50 -58P CBA CAJ H19 119.173 1.50 -58P CBH CAK CAJ 117.319 1.50 -58P CBH CAK H20 121.330 1.50 -58P CAJ CAK H20 121.351 1.50 -58P NBK CBH CBE 108.340 1.50 -58P NBK CBH CAK 129.488 1.50 -58P CBE CBH CAK 122.172 1.50 -58P CAM CBE CBH 107.221 1.50 -58P CAM CBE CAL 133.372 1.50 -58P CBH CBE CAL 119.407 1.50 -58P CBC CAM CBE 108.023 1.50 -58P CBC CAM H21 126.532 1.50 -58P CBE CAM H21 125.445 1.50 -58P CAH CBC NBK 124.574 1.50 -58P CAH CBC CAM 127.203 2.24 -58P NBK CBC CAM 108.224 1.50 -58P NAA CAH CBC 178.257 1.50 -58P CAV NBK CBC 127.871 1.50 -58P CAV NBK CBH 123.937 1.70 -58P CBC NBK CBH 108.192 2.36 -58P NBK CAV CBL 112.232 1.50 -58P NBK CAV H22 108.820 1.50 -58P NBK CAV H23 108.820 1.50 -58P CBL CAV H22 109.255 1.50 -58P CBL CAV H23 109.255 1.50 -58P H22 CAV H23 107.991 1.50 -58P CAV CBL CAO 111.094 2.85 -58P CAV CBL OAD 109.670 2.62 -58P CAV CBL H24 108.989 1.50 -58P CAO CBL OAD 109.314 1.96 -58P CAO CBL H24 108.656 1.50 -58P OAD CBL H24 108.183 1.96 -58P CBL OAD H25 109.265 3.00 -58P CBL CAO OAB 111.469 1.50 -58P CBL CAO H26 109.582 1.50 -58P CBL CAO H27 109.582 1.50 -58P OAB CAO H26 109.268 1.50 -58P OAB CAO H27 109.268 1.50 -58P H26 CAO H27 108.313 1.50 -58P CAO OAB H28 108.280 3.00 +58P SAZ C4 C5 111.201 1.50 +58P SAZ C4 N3 124.785 1.50 +58P C5 C4 N3 124.014 1.50 +58P CAN C5 C4 110.837 1.50 +58P CAN C5 C6 131.283 3.00 +58P C4 C5 C6 117.880 3.00 +58P C5 C6 NAY 123.446 1.50 +58P C5 C6 N1 118.512 1.50 +58P NAY C6 N1 118.042 3.00 +58P C6 N1 C2 118.064 1.50 +58P C4 N3 C2 115.626 1.50 +58P CAU CBM FAG 112.529 1.50 +58P CAU CBM FAE 112.529 1.50 +58P CAU CBM FAF 112.529 1.50 +58P FAG CBM FAE 106.564 1.50 +58P FAG CBM FAF 106.564 1.50 +58P FAE CBM FAF 106.564 1.50 +58P CBB CAU CBM 113.837 3.00 +58P CBB CAU H1 108.766 1.50 +58P CBB CAU H2 108.766 1.50 +58P CBM CAU H1 108.886 1.50 +58P CBM CAU H2 108.886 1.50 +58P H1 CAU H2 107.743 1.50 +58P CAU CBB SAZ 120.132 1.50 +58P CAU CBB CAN 128.850 1.68 +58P SAZ CBB CAN 111.018 1.50 +58P CBB SAZ C4 95.594 1.50 +58P CBB CAN C5 111.350 1.50 +58P CBB CAN H3 122.946 1.50 +58P C5 CAN H3 125.704 1.50 +58P N3 C2 N1 125.904 1.50 +58P N3 C2 H4 117.524 1.50 +58P N1 C2 H4 116.572 1.50 +58P C6 NAY CBI 124.983 2.63 +58P C6 NAY H5 117.696 3.00 +58P CBI NAY H5 117.320 3.00 +58P CAQ CBI NAY 110.857 3.00 +58P CAQ CBI CAP 110.630 1.50 +58P CAQ CBI H6 107.760 1.78 +58P NAY CBI CAP 110.857 3.00 +58P NAY CBI H6 108.403 1.50 +58P CAP CBI H6 107.760 1.78 +58P CAS CAQ CBI 110.411 1.50 +58P CAS CAQ H7 109.588 1.50 +58P CAS CAQ H8 109.588 1.50 +58P CBI CAQ H7 109.327 1.50 +58P CBI CAQ H8 109.327 1.50 +58P H7 CAQ H8 108.077 1.50 +58P CAQ CAS NBJ 110.962 1.50 +58P CAQ CAS H9 109.461 1.50 +58P CAQ CAS H10 109.461 1.50 +58P NBJ CAS H9 109.362 1.50 +58P NBJ CAS H10 109.362 1.50 +58P H9 CAS H10 108.220 1.50 +58P CBI CAP CAR 110.411 1.50 +58P CBI CAP H11 109.327 1.50 +58P CBI CAP H12 109.327 1.50 +58P CAR CAP H11 109.588 1.50 +58P CAR CAP H12 109.588 1.50 +58P H11 CAP H12 108.077 1.50 +58P NBJ CAR CAP 110.962 1.50 +58P NBJ CAR H13 109.362 1.50 +58P NBJ CAR H14 109.362 1.50 +58P CAP CAR H13 109.461 1.50 +58P CAP CAR H14 109.461 1.50 +58P H13 CAR H14 108.220 1.50 +58P CAS NBJ CAT 110.531 1.50 +58P CAS NBJ CAR 109.985 1.50 +58P CAT NBJ CAR 110.531 1.50 +58P CBA CAT NBJ 113.238 2.34 +58P CBA CAT H16 109.180 1.50 +58P CBA CAT H17 109.180 1.50 +58P NBJ CAT H16 108.907 1.50 +58P NBJ CAT H17 108.907 1.50 +58P H16 CAT H17 107.874 3.00 +58P CAL CBA CAJ 119.328 1.50 +58P CAL CBA CAT 120.330 2.17 +58P CAJ CBA CAT 120.342 1.75 +58P CBE CAL CBA 119.681 1.50 +58P CBE CAL H18 120.117 1.50 +58P CBA CAL H18 120.202 1.50 +58P CAK CAJ CBA 122.140 1.50 +58P CAK CAJ H19 118.710 1.50 +58P CBA CAJ H19 119.149 1.50 +58P CBH CAK CAJ 117.696 1.50 +58P CBH CAK H20 121.198 1.50 +58P CAJ CAK H20 121.106 1.50 +58P NBK CBH CBE 108.665 1.50 +58P NBK CBH CAK 129.055 1.50 +58P CBE CBH CAK 122.280 1.50 +58P CAM CBE CBH 106.943 1.50 +58P CAM CBE CAL 134.183 3.00 +58P CBH CBE CAL 118.874 1.50 +58P CBC CAM CBE 107.947 3.00 +58P CBC CAM H21 125.646 3.00 +58P CBE CAM H21 126.407 1.50 +58P CAH CBC NBK 124.481 2.96 +58P CAH CBC CAM 127.357 3.00 +58P NBK CBC CAM 108.162 1.50 +58P NAA CAH CBC 180.000 3.00 +58P CAV NBK CBC 127.306 2.97 +58P CAV NBK CBH 124.410 2.75 +58P CBC NBK CBH 108.284 1.50 +58P NBK CAV CBL 111.876 3.00 +58P NBK CAV H22 108.839 1.50 +58P NBK CAV H23 108.839 1.50 +58P CBL CAV H22 109.208 1.50 +58P CBL CAV H23 109.208 1.50 +58P H22 CAV H23 107.849 1.50 +58P CAV CBL CAO 111.047 3.00 +58P CAV CBL OAD 109.263 3.00 +58P CAV CBL H24 108.879 1.50 +58P CAO CBL OAD 109.162 3.00 +58P CAO CBL H24 108.615 1.79 +58P OAD CBL H24 108.176 3.00 +58P CBL OAD H25 109.126 3.00 +58P CBL CAO OAB 111.540 1.86 +58P CBL CAO H26 109.594 1.50 +58P CBL CAO H27 109.594 1.50 +58P OAB CAO H26 109.147 1.50 +58P OAB CAO H27 109.147 1.50 +58P H26 CAO H27 108.342 2.03 +58P CAO OAB H28 108.800 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -305,44 +377,44 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -58P const_sp2_sp2_1 SAZ C4 C5 CAN 0.000 5.0 2 -58P const_15 C5 C4 SAZ CBB 0.000 10.0 2 -58P const_64 SAZ C4 N3 C2 180.000 10.0 2 -58P const_18 CAU CBB SAZ C4 180.000 10.0 2 -58P const_20 C5 CAN CBB CAU 180.000 10.0 2 -58P sp2_sp3_14 C6 NAY CBI CAQ 120.000 10.0 6 -58P sp3_sp3_3 CAS CAQ CBI NAY -60.000 10.0 3 -58P sp3_sp3_74 CAR CAP CBI NAY -60.000 10.0 3 -58P sp3_sp3_10 CBI CAQ CAS NBJ -60.000 10.0 3 -58P sp3_sp3_20 CAQ CAS NBJ CAT 180.000 10.0 3 -58P sp3_sp3_31 CBI CAP CAR NBJ 60.000 10.0 3 -58P sp3_sp3_26 CAP CAR NBJ CAT 60.000 10.0 3 -58P const_23 C4 C5 CAN CBB 0.000 10.0 2 -58P const_sp2_sp2_8 CAN C5 C6 NAY 0.000 5.0 2 -58P sp3_sp3_83 CBA CAT NBJ CAS -60.000 10.0 3 -58P sp2_sp3_20 CAL CBA CAT NBJ -90.000 10.0 6 -58P const_28 CBE CAL CBA CAT 180.000 10.0 2 -58P const_66 CAK CAJ CBA CAT 180.000 10.0 2 -58P const_32 CBA CAL CBE CAM 180.000 10.0 2 -58P const_43 CBA CAJ CAK CBH 0.000 10.0 2 -58P const_40 CAJ CAK CBH NBK 180.000 10.0 2 -58P const_35 CAM CBE CBH NBK 0.000 10.0 2 -58P const_48 CBE CBH NBK CAV 180.000 10.0 2 -58P const_59 CBC CAM CBE CBH 0.000 10.0 2 -58P const_56 CBE CAM CBC CAH 180.000 10.0 2 -58P other_tor_1 NAA CAH CBC NBK 90.000 10.0 1 -58P const_54 CAH CBC NBK CAV 0.000 10.0 2 -58P sp2_sp2_1 C5 C6 NAY CBI 180.000 5.0 2 -58P const_10 NAY C6 N1 C2 180.000 10.0 2 -58P sp2_sp3_2 CBC NBK CAV CBL -90.000 10.0 6 -58P sp3_sp3_40 NBK CAV CBL CAO 180.000 10.0 3 -58P sp3_sp3_70 CAV CBL OAD H25 180.000 10.0 3 -58P sp3_sp3_58 OAB CAO CBL CAV 180.000 10.0 3 -58P sp3_sp3_67 CBL CAO OAB H28 180.000 10.0 3 -58P const_11 N3 C2 N1 C6 0.000 10.0 2 -58P const_13 N1 C2 N3 C4 0.000 10.0 2 -58P sp3_sp3_49 CBB CAU CBM FAG 180.000 10.0 3 -58P sp2_sp3_8 SAZ CBB CAU CBM -90.000 10.0 6 +58P const_0 SAZ C4 C5 CAN 0.000 0.0 1 +58P const_1 C5 C4 SAZ CBB 0.000 0.0 1 +58P const_2 SAZ C4 N3 C2 180.000 0.0 1 +58P const_3 CAU CBB SAZ C4 180.000 0.0 1 +58P const_4 C5 CAN CBB CAU 180.000 0.0 1 +58P sp2_sp3_1 C6 NAY CBI CAQ 120.000 20.0 6 +58P sp3_sp3_1 CAS CAQ CBI NAY -60.000 10.0 3 +58P sp3_sp3_2 CAR CAP CBI NAY -60.000 10.0 3 +58P sp3_sp3_3 CBI CAQ CAS NBJ -60.000 10.0 3 +58P sp3_sp3_4 CAQ CAS NBJ CAT 180.000 10.0 3 +58P sp3_sp3_5 CBI CAP CAR NBJ 60.000 10.0 3 +58P sp3_sp3_6 CAP CAR NBJ CAT 60.000 10.0 3 +58P const_5 C4 C5 CAN CBB 0.000 0.0 1 +58P const_6 CAN C5 C6 NAY 0.000 0.0 1 +58P sp3_sp3_7 CBA CAT NBJ CAS -60.000 10.0 3 +58P sp2_sp3_2 CAL CBA CAT NBJ -90.000 20.0 6 +58P const_7 CBE CAL CBA CAT 180.000 0.0 1 +58P const_8 CAK CAJ CBA CAT 180.000 0.0 1 +58P const_9 CBA CAL CBE CAM 180.000 0.0 1 +58P const_10 CBA CAJ CAK CBH 0.000 0.0 1 +58P const_11 CAJ CAK CBH NBK 180.000 0.0 1 +58P const_12 CAM CBE CBH NBK 0.000 0.0 1 +58P const_13 CBE CBH NBK CAV 180.000 0.0 1 +58P const_14 CBC CAM CBE CBH 0.000 0.0 1 +58P const_15 CBE CAM CBC CAH 180.000 0.0 1 +58P const_16 CAH CBC NBK CAV 0.000 0.0 1 +58P sp2_sp2_1 C5 C6 NAY CBI 180.000 5.0 2 +58P const_17 NAY C6 N1 C2 180.000 0.0 1 +58P sp2_sp3_3 CBC NBK CAV CBL -90.000 20.0 6 +58P sp3_sp3_8 NBK CAV CBL CAO 180.000 10.0 3 +58P sp3_sp3_9 CAV CBL OAD H25 180.000 10.0 3 +58P sp3_sp3_10 OAB CAO CBL CAV 180.000 10.0 3 +58P sp3_sp3_11 CBL CAO OAB H28 180.000 10.0 3 +58P const_18 N3 C2 N1 C6 0.000 0.0 1 +58P const_19 N1 C2 N3 C4 0.000 0.0 1 +58P sp3_sp3_12 CBB CAU CBM FAG 180.000 10.0 3 +58P sp2_sp3_4 SAZ CBB CAU CBM -90.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -351,67 +423,116 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -58P chir_1 CBM FAG FAE FAF both -58P chir_2 CBI NAY CAQ CAP both -58P chir_3 NBJ CAT CAS CAR both -58P chir_4 CBL OAD CAO CAV positive +58P chir_1 CBL OAD CAO CAV positive +58P chir_2 CBM FAG FAE FAF both +58P chir_3 CBI NAY CAQ CAP both +58P chir_4 NBJ CAT CAS CAR both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -58P plan-1 C2 0.020 -58P plan-1 C4 0.020 -58P plan-1 C5 0.020 -58P plan-1 C6 0.020 -58P plan-1 CAN 0.020 -58P plan-1 CAU 0.020 -58P plan-1 CBB 0.020 -58P plan-1 H3 0.020 -58P plan-1 H4 0.020 -58P plan-1 N1 0.020 -58P plan-1 N3 0.020 -58P plan-1 NAY 0.020 -58P plan-1 SAZ 0.020 -58P plan-2 CAH 0.020 -58P plan-2 CAJ 0.020 -58P plan-2 CAK 0.020 -58P plan-2 CAL 0.020 -58P plan-2 CAM 0.020 -58P plan-2 CAT 0.020 -58P plan-2 CAV 0.020 -58P plan-2 CBA 0.020 -58P plan-2 CBC 0.020 -58P plan-2 CBE 0.020 -58P plan-2 CBH 0.020 -58P plan-2 H18 0.020 -58P plan-2 H19 0.020 -58P plan-2 H20 0.020 -58P plan-2 H21 0.020 -58P plan-2 NBK 0.020 -58P plan-3 C6 0.020 -58P plan-3 CBI 0.020 -58P plan-3 H5 0.020 -58P plan-3 NAY 0.020 +58P plan-1 C4 0.020 +58P plan-1 C5 0.020 +58P plan-1 C6 0.020 +58P plan-1 CAN 0.020 +58P plan-1 CAU 0.020 +58P plan-1 CBB 0.020 +58P plan-1 H3 0.020 +58P plan-1 N3 0.020 +58P plan-1 SAZ 0.020 +58P plan-2 C2 0.020 +58P plan-2 C4 0.020 +58P plan-2 C5 0.020 +58P plan-2 C6 0.020 +58P plan-2 CAN 0.020 +58P plan-2 H4 0.020 +58P plan-2 N1 0.020 +58P plan-2 N3 0.020 +58P plan-2 NAY 0.020 +58P plan-2 SAZ 0.020 +58P plan-3 CAJ 0.020 +58P plan-3 CAK 0.020 +58P plan-3 CAL 0.020 +58P plan-3 CAM 0.020 +58P plan-3 CAT 0.020 +58P plan-3 CBA 0.020 +58P plan-3 CBE 0.020 +58P plan-3 CBH 0.020 +58P plan-3 H18 0.020 +58P plan-3 H19 0.020 +58P plan-3 H20 0.020 +58P plan-3 NBK 0.020 +58P plan-4 CAH 0.020 +58P plan-4 CAK 0.020 +58P plan-4 CAL 0.020 +58P plan-4 CAM 0.020 +58P plan-4 CAV 0.020 +58P plan-4 CBC 0.020 +58P plan-4 CBE 0.020 +58P plan-4 CBH 0.020 +58P plan-4 H21 0.020 +58P plan-4 NBK 0.020 +58P plan-5 C6 0.020 +58P plan-5 CBI 0.020 +58P plan-5 H5 0.020 +58P plan-5 NAY 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +58P ring-1 C4 YES +58P ring-1 C5 YES +58P ring-1 CBB YES +58P ring-1 SAZ YES +58P ring-1 CAN YES +58P ring-2 C4 YES +58P ring-2 C5 YES +58P ring-2 C6 YES +58P ring-2 N1 YES +58P ring-2 N3 YES +58P ring-2 C2 YES +58P ring-3 CBI NO +58P ring-3 CAQ NO +58P ring-3 CAS NO +58P ring-3 CAP NO +58P ring-3 CAR NO +58P ring-3 NBJ NO +58P ring-4 CBA YES +58P ring-4 CAL YES +58P ring-4 CAJ YES +58P ring-4 CAK YES +58P ring-4 CBH YES +58P ring-4 CBE YES +58P ring-5 CBH YES +58P ring-5 CBE YES +58P ring-5 CAM YES +58P ring-5 CBC YES +58P ring-5 NBK YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -58P SMILES ACDLabs 12.01 c45c(c(NC1CCN(CC1)Cc2cc3c(cc2)n(c(c3)C#N)CC(O)CO)ncn4)cc(CC(F)(F)F)s5 -58P InChI InChI 1.03 InChI=1S/C26H27F3N6O2S/c27-26(28,29)10-21-9-22-24(31-15-32-25(22)38-21)33-18-3-5-34(6-4-18)12-16-1-2-23-17(7-16)8-19(11-30)35(23)13-20(37)14-36/h1-2,7-9,15,18,20,36-37H,3-6,10,12-14H2,(H,31,32,33)/t20-/m0/s1 -58P InChIKey InChI 1.03 KCTFIWDZXROTJT-FQEVSTJZSA-N -58P SMILES_CANONICAL CACTVS 3.385 OC[C@@H](O)Cn1c(cc2cc(CN3CC[C@@H](CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc12)C#N -58P SMILES CACTVS 3.385 OC[CH](O)Cn1c(cc2cc(CN3CC[CH](CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc12)C#N -58P SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc(n2C[C@@H](CO)O)C#N -58P SMILES "OpenEye OEToolkits" 1.9.2 c1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc(n2CC(CO)O)C#N +58P SMILES ACDLabs 12.01 "c45c(c(NC1CCN(CC1)Cc2cc3c(cc2)n(c(c3)C#N)CC(O)CO)ncn4)cc(CC(F)(F)F)s5" +58P InChI InChI 1.03 "InChI=1S/C26H27F3N6O2S/c27-26(28,29)10-21-9-22-24(31-15-32-25(22)38-21)33-18-3-5-34(6-4-18)12-16-1-2-23-17(7-16)8-19(11-30)35(23)13-20(37)14-36/h1-2,7-9,15,18,20,36-37H,3-6,10,12-14H2,(H,31,32,33)/t20-/m0/s1" +58P InChIKey InChI 1.03 KCTFIWDZXROTJT-FQEVSTJZSA-N +58P SMILES_CANONICAL CACTVS 3.385 "OC[C@@H](O)Cn1c(cc2cc(CN3CC[C@@H](CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc12)C#N" +58P SMILES CACTVS 3.385 "OC[CH](O)Cn1c(cc2cc(CN3CC[CH](CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc12)C#N" +58P SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc(n2C[C@@H](CO)O)C#N" +58P SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc(n2CC(CO)O)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -58P acedrg 243 "dictionary generator" -58P acedrg_database 11 "data source" -58P rdkit 2017.03.2 "Chemoinformatics tool" -58P refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +58P acedrg 326 "dictionary generator" +58P acedrg_database 12 "data source" +58P rdkit 2023.03.3 "Chemoinformatics tool" +58P servalcat 0.4.120 'optimization tool' diff --git a/5/58Q.cif b/5/58Q.cif index f913f7328..c8643c186 100644 --- a/5/58Q.cif +++ b/5/58Q.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,176 +7,254 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -58Q 58Q 6-methoxy-4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile NON-POLYMER 71 42 . -# +58Q 58Q "6-methoxy-4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile" NON-POLYMER 71 42 . + data_comp_58Q -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -58Q C4 C CR56 0 13.554 8.440 12.993 -58Q C5 C CR56 0 13.935 9.617 12.288 -58Q C6 C CR6 0 12.896 10.420 11.748 -58Q N1 N NRD6 0 11.607 10.026 11.924 -58Q N3 N NRD6 0 12.264 8.083 13.152 -58Q FAD F F 0 19.353 7.400 12.340 -58Q CBP C CT 0 18.038 7.507 12.178 -58Q FAE F F 0 17.513 6.305 12.393 -58Q FAF F F 0 17.819 7.814 10.904 -58Q CAT C CH2 0 17.447 8.546 13.113 -58Q CBE C CR5 0 15.992 8.769 12.906 -58Q SBA S S2 0 14.918 7.659 13.539 -58Q CAL C CR15 0 15.370 9.774 12.260 -58Q C2 C CR16 0 11.358 8.897 12.608 -58Q NAX N NH1 0 13.158 11.567 11.050 -58Q CBM C CH1 0 12.167 12.573 10.679 -58Q CAO C CH2 0 11.634 13.323 11.887 -58Q CAQ C CH2 0 10.665 14.420 11.457 -58Q CAN C CH2 0 12.743 13.545 9.666 -58Q CAP C CH2 0 11.737 14.631 9.319 -58Q NBN N NT 0 11.287 15.348 10.512 -58Q CAR C CH2 0 10.369 16.437 10.147 -58Q CBH C CR6 0 10.222 17.495 11.223 -58Q CBC C CR6 0 9.007 17.668 11.932 -58Q CAB C CH3 0 7.802 16.805 11.646 -58Q CBF C CR6 0 11.329 18.315 11.520 -58Q OAZ O O2 0 12.466 18.095 10.779 -58Q CAA C CH3 0 13.748 18.411 11.323 -58Q CAM C CR16 0 11.248 19.308 12.485 -58Q CBL C CR56 0 10.050 19.471 13.181 -58Q CBI C CR56 0 8.917 18.670 12.925 -58Q CAK C CR15 0 7.882 19.110 13.807 -58Q CBD C CR5 0 8.415 20.168 14.576 -58Q CAG C CSP 0 7.729 20.898 15.578 -58Q NAC N NSP 0 7.169 21.521 16.366 -58Q NBO N NT 0 9.721 20.380 14.210 -58Q CAS C CH2 0 10.651 21.383 14.719 -58Q CBB C CR5 0 10.716 22.490 13.714 -58Q CAI C CR15 0 11.797 22.856 12.926 -58Q NAU N NR5 0 11.391 23.881 12.161 -58Q NAY N NRD5 0 10.102 24.190 12.408 -58Q CAJ C CR15 0 9.695 23.337 13.347 -58Q H1 H H 0 17.915 9.390 12.985 -58Q H2 H H 0 17.594 8.264 14.034 -58Q H3 H H 0 15.812 10.492 11.839 -58Q H4 H H 0 10.460 8.658 12.713 -58Q H5 H H 0 13.984 11.707 10.802 -58Q H6 H H 0 11.406 12.117 10.250 -58Q H7 H H 0 11.175 12.696 12.486 -58Q H8 H H 0 12.384 13.722 12.379 -58Q H9 H H 0 10.367 14.906 12.245 -58Q H10 H H 0 9.885 14.012 11.042 -58Q H11 H H 0 12.992 13.056 8.851 -58Q H12 H H 0 13.556 13.955 10.035 -58Q H13 H H 0 10.969 14.230 8.877 -58Q H14 H H 0 12.149 15.257 8.699 -58Q H16 H H 0 9.494 16.053 9.929 -58Q H17 H H 0 10.698 16.874 9.332 -58Q H18 H H 0 7.080 17.023 12.256 -58Q H19 H H 0 8.040 15.871 11.756 -58Q H20 H H 0 7.505 16.958 10.734 -58Q H21 H H 0 13.809 18.079 12.234 -58Q H22 H H 0 13.873 19.375 11.319 -58Q H23 H H 0 14.438 17.995 10.782 -58Q H24 H H 0 11.987 19.861 12.680 -58Q H25 H H 0 7.011 18.757 13.862 -58Q H26 H H 0 11.538 20.985 14.834 -58Q H27 H H 0 10.345 21.728 15.581 -58Q H28 H H 0 12.672 22.476 12.913 -58Q H29 H H 0 11.872 24.320 11.569 -58Q H30 H H 0 8.780 23.376 13.686 +58Q C4 C1 C CR56 0 10.607 8.730 15.004 +58Q C5 C2 C CR56 0 11.584 9.606 14.554 +58Q C6 C3 C CR6 0 11.273 10.396 13.412 +58Q N1 N1 N N20 0 10.052 10.245 12.849 +58Q N3 N2 N N20 0 9.400 8.591 14.428 +58Q FAD F1 F F 0 15.666 7.054 17.887 +58Q CBP C4 C CT 0 14.737 7.304 16.965 +58Q FAE F2 F F 0 14.181 6.132 16.663 +58Q FAF F3 F F 0 15.387 7.706 15.874 +58Q CAT C5 C CH2 0 13.730 8.307 17.430 +58Q CBE C6 C CR5 0 12.702 8.655 16.384 +58Q SBA S1 S S2 0 11.154 7.860 16.382 +58Q CAL C7 C CR15 0 12.795 9.544 15.373 +58Q C2 C8 C CR16 0 9.187 9.364 13.372 +58Q NAX N3 N NH1 0 12.153 11.305 12.878 +58Q CBM C9 C CH1 0 11.958 12.222 11.752 +58Q CAO C10 C CH2 0 11.139 13.419 12.229 +58Q CAQ C11 C CH2 0 10.949 14.444 11.116 +58Q CAN C12 C CH2 0 13.264 12.675 11.095 +58Q CAP C13 C CH2 0 13.022 13.741 10.029 +58Q NBN N4 N N30 0 12.238 14.882 10.545 +58Q CAR C14 C CH2 0 12.069 15.949 9.527 +58Q CBH C15 C CR6 0 11.651 17.310 10.060 +58Q CBC C16 C CR6 0 10.337 17.847 9.876 +58Q CAB C17 C CH3 0 9.247 17.119 9.119 +58Q CBF C18 C CR6 0 12.605 18.052 10.776 +58Q OAZ O1 O O 0 13.815 17.402 10.873 +58Q CAA C19 C CH3 0 14.936 17.940 11.590 +58Q CAM C20 C CR16 0 12.327 19.306 11.304 +58Q CBL C21 C CR56 0 11.051 19.830 11.120 +58Q CBI C22 C CR56 0 10.052 19.131 10.419 +58Q CAK C23 C CR15 0 8.888 19.970 10.432 +58Q CBD C24 C CR5 0 9.192 21.123 11.113 +58Q CAG C25 C CSP 0 8.302 22.207 11.342 +58Q NAC N5 N NSP 0 7.587 23.077 11.526 +58Q NBO N6 N NH0 0 10.507 21.048 11.544 +58Q CAS C26 C CH2 0 11.233 22.076 12.294 +58Q CBB C27 C CR5 0 12.039 22.940 11.369 +58Q CAI C28 C CR15 0 13.350 22.760 11.005 +58Q NAU N7 N NH1 0 13.654 23.756 10.157 +58Q NAY N8 N N20 0 12.599 24.569 9.952 +58Q CAJ C29 C CR15 0 11.611 24.060 10.695 +58Q H1 H1 H H 0 14.199 9.130 17.699 +58Q H2 H2 H H 0 13.267 7.952 18.224 +58Q H3 H3 H H 0 13.560 10.054 15.231 +58Q H4 H4 H H 0 8.351 9.292 12.944 +58Q H5 H5 H H 0 12.929 11.353 13.268 +58Q H6 H6 H H 0 11.430 11.752 11.063 +58Q H7 H7 H H 0 11.596 13.844 12.993 +58Q H8 H8 H H 0 10.257 13.105 12.539 +58Q H9 H9 H H 0 10.388 14.058 10.413 +58Q H10 H10 H H 0 10.476 15.212 11.484 +58Q H11 H11 H H 0 13.868 13.035 11.787 +58Q H12 H12 H H 0 13.706 11.896 10.684 +58Q H13 H13 H H 0 12.558 13.337 9.269 +58Q H14 H14 H H 0 13.887 14.061 9.711 +58Q H16 H16 H H 0 11.436 15.645 8.842 +58Q H17 H17 H H 0 12.907 16.056 9.023 +58Q H18 H18 H H 0 8.422 17.625 9.149 +58Q H19 H19 H H 0 9.096 16.249 9.519 +58Q H20 H20 H H 0 9.517 17.005 8.194 +58Q H21 H21 H H 0 15.201 18.786 11.194 +58Q H22 H22 H H 0 15.677 17.315 11.541 +58Q H23 H23 H H 0 14.692 18.078 12.520 +58Q H24 H24 H H 0 12.979 19.791 11.780 +58Q H25 H25 H H 0 8.054 19.780 10.045 +58Q H26 H26 H H 0 10.603 22.640 12.791 +58Q H27 H27 H H 0 11.836 21.651 12.942 +58Q H28 H28 H H 0 13.947 22.074 11.288 +58Q H29 H29 H H 0 14.442 23.903 9.756 +58Q H30 H30 H H 0 10.755 24.442 10.734 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +58Q C4 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a]){1|C<4>,1|N<2>,1|N<3>,2|H<1>} +58Q C5 C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]H)(C[6a]N[6a]N){1|C<3>,1|C<4>} +58Q C6 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NC[6]H){1|C<3>,1|N<2>,1|S<2>,2|H<1>} +58Q N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){2|C<3>} +58Q N3 N[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]N[6a]H){3|C<3>} +58Q FAD F(CCFF) +58Q CBP C(CC[5a]HH)(F)3 +58Q FAE F(CCFF) +58Q FAF F(CCFF) +58Q CAT C(C[5a]C[5a]S[5a])(CF3)(H)2 +58Q CBE C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){1|C<3>,1|N<2>} +58Q SBA S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|H<1>,2|C<3>} +58Q CAL C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|N<3>,2|N<2>} +58Q C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,1|N<3>,1|S<2>} +58Q NAX N(C[6a]C[5a,6a]N[6a])(C[6]C[6]2H)(H) +58Q CBM C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|N<3>,4|H<1>} +58Q CAO C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +58Q CAQ C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +58Q CAN C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +58Q CAP C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +58Q NBN N[6](C[6]C[6]HH)2(CC[6a]HH){1|C<4>,4|H<1>} +58Q CAR C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +58Q CBH C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]O)(CN[6]HH){1|H<1>,2|C<3>} +58Q CBC C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(CH3){1|H<1>,1|N<3>,1|O<2>,2|C<3>} +58Q CAB C(C[6a]C[5a,6a]C[6a])(H)3 +58Q CBF C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(OC){1|C<3>,1|C<4>,1|N<3>} +58Q OAZ O(C[6a]C[6a]2)(CH3) +58Q CAA C(OC[6a])(H)3 +58Q CAM C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]O)(H){2|C<4>,3|C<3>} +58Q CBL C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|O<2>} +58Q CBI C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +58Q CAK C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|C<4>} +58Q CBD C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CN){2|C<3>} +58Q CAG C(C[5a]C[5a]N[5a])(N) +58Q NAC N(CC[5a]) +58Q NBO N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[5a]HH){2|C<3>,2|H<1>} +58Q CAS C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]2)(H)2 +58Q CBB C[5a](C[5a]N[5a]H)2(CN[5a]HH){1|H<1>} +58Q CAI C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H){1|H<1>} +58Q NAU N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +58Q NAY N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>} +58Q CAJ C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){2|H<1>} +58Q H1 H(CC[5a]CH) +58Q H2 H(CC[5a]CH) +58Q H3 H(C[5a]C[5a,6a]C[5a]) +58Q H4 H(C[6a]N[6a]2) +58Q H5 H(NC[6a]C[6]) +58Q H6 H(C[6]C[6]2N) +58Q H7 H(C[6]C[6]2H) +58Q H8 H(C[6]C[6]2H) +58Q H9 H(C[6]C[6]N[6]H) +58Q H10 H(C[6]C[6]N[6]H) +58Q H11 H(C[6]C[6]2H) +58Q H12 H(C[6]C[6]2H) +58Q H13 H(C[6]C[6]N[6]H) +58Q H14 H(C[6]C[6]N[6]H) +58Q H16 H(CC[6a]N[6]H) +58Q H17 H(CC[6a]N[6]H) +58Q H18 H(CC[6a]HH) +58Q H19 H(CC[6a]HH) +58Q H20 H(CC[6a]HH) +58Q H21 H(CHHO) +58Q H22 H(CHHO) +58Q H23 H(CHHO) +58Q H24 H(C[6a]C[5a,6a]C[6a]) +58Q H25 H(C[5a]C[5a,6a]C[5a]) +58Q H26 H(CC[5a]N[5a]H) +58Q H27 H(CC[5a]N[5a]H) +58Q H28 H(C[5a]C[5a]N[5a]) +58Q H29 H(N[5a]C[5a]N[5a]) +58Q H30 H(C[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -58Q CAN CAP SINGLE n 1.517 0.0183 1.517 0.0183 -58Q CAP NBN SINGLE n 1.458 0.0100 1.458 0.0100 -58Q CBM CAN SINGLE n 1.517 0.0100 1.517 0.0100 -58Q NBN CAR SINGLE n 1.465 0.0100 1.465 0.0100 -58Q CAR CBH SINGLE n 1.509 0.0100 1.509 0.0100 -58Q OAZ CAA SINGLE n 1.424 0.0117 1.424 0.0117 -58Q CBF OAZ SINGLE n 1.368 0.0100 1.368 0.0100 -58Q CAQ NBN SINGLE n 1.458 0.0100 1.458 0.0100 -58Q CBP FAF SINGLE n 1.329 0.0135 1.329 0.0135 -58Q CBH CBF SINGLE y 1.399 0.0100 1.399 0.0100 -58Q CBH CBC DOUBLE y 1.403 0.0111 1.403 0.0111 -58Q CBF CAM DOUBLE y 1.380 0.0100 1.380 0.0100 -58Q NAX CBM SINGLE n 1.457 0.0100 1.457 0.0100 -58Q CBM CAO SINGLE n 1.517 0.0100 1.517 0.0100 -58Q NAU NAY SINGLE y 1.346 0.0100 1.346 0.0100 -58Q CAI NAU SINGLE y 1.342 0.0100 1.342 0.0100 -58Q NAY CAJ DOUBLE y 1.330 0.0100 1.330 0.0100 -58Q N1 C2 DOUBLE y 1.339 0.0100 1.339 0.0100 -58Q C6 N1 SINGLE y 1.353 0.0100 1.353 0.0100 -58Q CBC CAB SINGLE n 1.505 0.0100 1.505 0.0100 -58Q N3 C2 SINGLE y 1.330 0.0100 1.330 0.0100 -58Q C6 NAX SINGLE n 1.351 0.0200 1.351 0.0200 -58Q CBC CBI SINGLE y 1.406 0.0127 1.406 0.0127 -58Q CBP FAE SINGLE n 1.329 0.0135 1.329 0.0135 -58Q CAO CAQ SINGLE n 1.517 0.0183 1.517 0.0183 -58Q C5 C6 DOUBLE y 1.414 0.0103 1.414 0.0103 -58Q CAM CBL SINGLE y 1.393 0.0100 1.393 0.0100 -58Q CBB CAI DOUBLE y 1.397 0.0200 1.397 0.0200 -58Q FAD CBP SINGLE n 1.329 0.0135 1.329 0.0135 -58Q CBP CAT SINGLE n 1.515 0.0200 1.515 0.0200 -58Q C4 N3 DOUBLE y 1.338 0.0176 1.338 0.0176 -58Q CBB CAJ SINGLE y 1.382 0.0200 1.382 0.0200 -58Q C4 C5 SINGLE y 1.401 0.0200 1.401 0.0200 -58Q C5 CAL SINGLE y 1.432 0.0110 1.432 0.0110 -58Q C4 SBA SINGLE y 1.695 0.0200 1.695 0.0200 -58Q CBL CBI DOUBLE y 1.410 0.0100 1.410 0.0100 -58Q CBI CAK SINGLE y 1.429 0.0113 1.429 0.0113 -58Q CBL NBO SINGLE y 1.408 0.0200 1.408 0.0200 -58Q CBE CAL DOUBLE y 1.338 0.0151 1.338 0.0151 -58Q CAS CBB SINGLE n 1.497 0.0100 1.497 0.0100 -58Q CBE SBA SINGLE y 1.695 0.0200 1.695 0.0200 -58Q CAT CBE SINGLE n 1.486 0.0100 1.486 0.0100 -58Q CAK CBD DOUBLE y 1.417 0.0200 1.417 0.0200 -58Q NBO CAS SINGLE n 1.459 0.0100 1.459 0.0100 -58Q CBD NBO SINGLE y 1.371 0.0105 1.371 0.0105 -58Q CBD CAG SINGLE n 1.417 0.0100 1.417 0.0100 -58Q CAG NAC TRIPLE n 1.149 0.0200 1.149 0.0200 -58Q CAT H1 SINGLE n 1.089 0.0100 0.974 0.0100 -58Q CAT H2 SINGLE n 1.089 0.0100 0.974 0.0100 -58Q CAL H3 SINGLE n 1.082 0.0130 0.942 0.0149 -58Q C2 H4 SINGLE n 1.082 0.0130 0.935 0.0100 -58Q NAX H5 SINGLE n 1.016 0.0100 0.873 0.0200 -58Q CBM H6 SINGLE n 1.089 0.0100 0.985 0.0100 -58Q CAO H7 SINGLE n 1.089 0.0100 0.982 0.0100 -58Q CAO H8 SINGLE n 1.089 0.0100 0.982 0.0100 -58Q CAQ H9 SINGLE n 1.089 0.0100 0.973 0.0129 -58Q CAQ H10 SINGLE n 1.089 0.0100 0.973 0.0129 -58Q CAN H11 SINGLE n 1.089 0.0100 0.982 0.0100 -58Q CAN H12 SINGLE n 1.089 0.0100 0.982 0.0100 -58Q CAP H13 SINGLE n 1.089 0.0100 0.973 0.0129 -58Q CAP H14 SINGLE n 1.089 0.0100 0.973 0.0129 -58Q CAR H16 SINGLE n 1.089 0.0100 0.982 0.0103 -58Q CAR H17 SINGLE n 1.089 0.0100 0.982 0.0103 -58Q CAB H18 SINGLE n 1.089 0.0100 0.971 0.0120 -58Q CAB H19 SINGLE n 1.089 0.0100 0.971 0.0120 -58Q CAB H20 SINGLE n 1.089 0.0100 0.971 0.0120 -58Q CAA H21 SINGLE n 1.089 0.0100 0.971 0.0157 -58Q CAA H22 SINGLE n 1.089 0.0100 0.971 0.0157 -58Q CAA H23 SINGLE n 1.089 0.0100 0.971 0.0157 -58Q CAM H24 SINGLE n 1.082 0.0130 0.944 0.0155 -58Q CAK H25 SINGLE n 1.082 0.0130 0.942 0.0152 -58Q CAS H26 SINGLE n 1.089 0.0100 0.979 0.0148 -58Q CAS H27 SINGLE n 1.089 0.0100 0.979 0.0148 -58Q CAI H28 SINGLE n 1.082 0.0130 0.954 0.0134 -58Q NAU H29 SINGLE n 1.016 0.0100 0.880 0.0100 -58Q CAJ H30 SINGLE n 1.082 0.0130 0.976 0.0200 +58Q CAN CAP SINGLE n 1.520 0.0101 1.520 0.0101 +58Q CAP NBN SINGLE n 1.460 0.0100 1.460 0.0100 +58Q CBM CAN SINGLE n 1.518 0.0127 1.518 0.0127 +58Q NBN CAR SINGLE n 1.467 0.0103 1.467 0.0103 +58Q CAR CBH SINGLE n 1.510 0.0100 1.510 0.0100 +58Q OAZ CAA SINGLE n 1.424 0.0142 1.424 0.0142 +58Q CBF OAZ SINGLE n 1.366 0.0100 1.366 0.0100 +58Q CAQ NBN SINGLE n 1.460 0.0100 1.460 0.0100 +58Q CBP FAF SINGLE n 1.332 0.0100 1.332 0.0100 +58Q CBH CBF SINGLE y 1.397 0.0122 1.397 0.0122 +58Q CBH CBC DOUBLE y 1.398 0.0200 1.398 0.0200 +58Q CBF CAM DOUBLE y 1.380 0.0100 1.380 0.0100 +58Q NAX CBM SINGLE n 1.458 0.0107 1.458 0.0107 +58Q CBM CAO SINGLE n 1.518 0.0127 1.518 0.0127 +58Q NAU NAY SINGLE y 1.343 0.0152 1.343 0.0152 +58Q CAI NAU SINGLE y 1.343 0.0100 1.343 0.0100 +58Q NAY CAJ DOUBLE y 1.335 0.0100 1.335 0.0100 +58Q N1 C2 DOUBLE y 1.339 0.0100 1.339 0.0100 +58Q C6 N1 SINGLE y 1.349 0.0100 1.349 0.0100 +58Q CBC CAB SINGLE n 1.507 0.0100 1.507 0.0100 +58Q N3 C2 SINGLE y 1.327 0.0100 1.327 0.0100 +58Q C6 NAX SINGLE n 1.345 0.0188 1.345 0.0188 +58Q CBC CBI SINGLE y 1.416 0.0166 1.416 0.0166 +58Q CBP FAE SINGLE n 1.332 0.0100 1.332 0.0100 +58Q CAO CAQ SINGLE n 1.520 0.0101 1.520 0.0101 +58Q C5 C6 DOUBLE y 1.420 0.0104 1.420 0.0104 +58Q CAM CBL SINGLE y 1.390 0.0101 1.390 0.0101 +58Q CBB CAI DOUBLE y 1.374 0.0100 1.374 0.0100 +58Q FAD CBP SINGLE n 1.332 0.0100 1.332 0.0100 +58Q CBP CAT SINGLE n 1.496 0.0100 1.496 0.0100 +58Q C4 N3 DOUBLE y 1.348 0.0128 1.348 0.0128 +58Q CBB CAJ SINGLE y 1.378 0.0200 1.378 0.0200 +58Q C4 C5 SINGLE y 1.388 0.0127 1.388 0.0127 +58Q C5 CAL SINGLE y 1.443 0.0200 1.443 0.0200 +58Q C4 SBA SINGLE y 1.723 0.0100 1.723 0.0100 +58Q CBL CBI DOUBLE y 1.408 0.0100 1.408 0.0100 +58Q CBI CAK SINGLE y 1.434 0.0200 1.434 0.0200 +58Q CBL NBO SINGLE y 1.390 0.0156 1.390 0.0156 +58Q CBE CAL DOUBLE y 1.348 0.0100 1.348 0.0100 +58Q CAS CBB SINGLE n 1.501 0.0100 1.501 0.0100 +58Q CBE SBA SINGLE y 1.743 0.0100 1.743 0.0100 +58Q CAT CBE SINGLE n 1.508 0.0173 1.508 0.0173 +58Q CAK CBD DOUBLE y 1.376 0.0147 1.376 0.0147 +58Q NBO CAS SINGLE n 1.463 0.0100 1.463 0.0100 +58Q CBD NBO SINGLE y 1.383 0.0126 1.383 0.0126 +58Q CBD CAG SINGLE n 1.421 0.0100 1.421 0.0100 +58Q CAG NAC TRIPLE n 1.141 0.0100 1.141 0.0100 +58Q CAT H1 SINGLE n 1.092 0.0100 0.985 0.0142 +58Q CAT H2 SINGLE n 1.092 0.0100 0.985 0.0142 +58Q CAL H3 SINGLE n 1.085 0.0150 0.930 0.0100 +58Q C2 H4 SINGLE n 1.085 0.0150 0.942 0.0105 +58Q NAX H5 SINGLE n 1.013 0.0120 0.869 0.0200 +58Q CBM H6 SINGLE n 1.092 0.0100 0.987 0.0100 +58Q CAO H7 SINGLE n 1.092 0.0100 0.986 0.0100 +58Q CAO H8 SINGLE n 1.092 0.0100 0.986 0.0100 +58Q CAQ H9 SINGLE n 1.092 0.0100 0.973 0.0187 +58Q CAQ H10 SINGLE n 1.092 0.0100 0.973 0.0187 +58Q CAN H11 SINGLE n 1.092 0.0100 0.986 0.0100 +58Q CAN H12 SINGLE n 1.092 0.0100 0.986 0.0100 +58Q CAP H13 SINGLE n 1.092 0.0100 0.973 0.0187 +58Q CAP H14 SINGLE n 1.092 0.0100 0.973 0.0187 +58Q CAR H16 SINGLE n 1.092 0.0100 0.982 0.0141 +58Q CAR H17 SINGLE n 1.092 0.0100 0.982 0.0141 +58Q CAB H18 SINGLE n 1.092 0.0100 0.970 0.0125 +58Q CAB H19 SINGLE n 1.092 0.0100 0.970 0.0125 +58Q CAB H20 SINGLE n 1.092 0.0100 0.970 0.0125 +58Q CAA H21 SINGLE n 1.092 0.0100 0.971 0.0159 +58Q CAA H22 SINGLE n 1.092 0.0100 0.971 0.0159 +58Q CAA H23 SINGLE n 1.092 0.0100 0.971 0.0159 +58Q CAM H24 SINGLE n 1.085 0.0150 0.943 0.0110 +58Q CAK H25 SINGLE n 1.085 0.0150 0.939 0.0100 +58Q CAS H26 SINGLE n 1.092 0.0100 0.982 0.0153 +58Q CAS H27 SINGLE n 1.092 0.0100 0.982 0.0153 +58Q CAI H28 SINGLE n 1.085 0.0150 0.953 0.0123 +58Q NAU H29 SINGLE n 1.013 0.0120 0.897 0.0200 +58Q CAJ H30 SINGLE n 1.085 0.0150 0.938 0.0191 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -185,141 +262,142 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -58Q N3 C4 C5 122.412 2.68 -58Q N3 C4 SBA 129.030 3.00 -58Q C5 C4 SBA 108.558 3.00 -58Q C6 C5 C4 118.440 1.50 -58Q C6 C5 CAL 134.556 2.40 -58Q C4 C5 CAL 107.004 1.50 -58Q N1 C6 NAX 118.177 1.88 -58Q N1 C6 C5 118.749 1.50 -58Q NAX C6 C5 123.074 2.29 -58Q C2 N1 C6 118.322 1.50 -58Q C2 N3 C4 115.778 1.50 -58Q FAF CBP FAE 107.197 1.50 -58Q FAF CBP FAD 107.197 1.50 -58Q FAF CBP CAT 111.267 1.50 -58Q FAE CBP FAD 107.197 1.50 -58Q FAE CBP CAT 111.267 1.50 -58Q FAD CBP CAT 111.267 1.50 -58Q CBP CAT CBE 113.284 1.50 -58Q CBP CAT H1 109.072 1.50 -58Q CBP CAT H2 109.072 1.50 -58Q CBE CAT H1 108.883 1.50 -58Q CBE CAT H2 108.883 1.50 -58Q H1 CAT H2 107.724 1.50 -58Q CAL CBE SBA 108.558 3.00 -58Q CAL CBE CAT 131.297 2.41 -58Q SBA CBE CAT 120.145 3.00 -58Q C4 SBA CBE 108.558 3.00 -58Q C5 CAL CBE 107.321 1.50 -58Q C5 CAL H3 126.066 1.50 -58Q CBE CAL H3 126.613 1.50 -58Q N1 C2 N3 126.299 1.50 -58Q N1 C2 H4 116.831 1.50 -58Q N3 C2 H4 116.871 1.50 -58Q CBM NAX C6 123.034 2.33 -58Q CBM NAX H5 118.624 1.57 -58Q C6 NAX H5 118.342 1.52 -58Q CAN CBM NAX 111.209 2.04 -58Q CAN CBM CAO 110.769 1.50 -58Q CAN CBM H6 107.655 1.50 -58Q NAX CBM CAO 111.209 2.04 -58Q NAX CBM H6 108.206 1.50 -58Q CAO CBM H6 107.655 1.50 -58Q CBM CAO CAQ 110.795 1.50 -58Q CBM CAO H7 109.341 1.50 -58Q CBM CAO H8 109.341 1.50 -58Q CAQ CAO H7 109.507 1.50 -58Q CAQ CAO H8 109.507 1.50 -58Q H7 CAO H8 108.048 1.50 -58Q NBN CAQ CAO 111.032 1.50 -58Q NBN CAQ H9 109.373 1.50 -58Q NBN CAQ H10 109.373 1.50 -58Q CAO CAQ H9 109.494 1.50 -58Q CAO CAQ H10 109.494 1.50 -58Q H9 CAQ H10 108.159 1.50 -58Q CAP CAN CBM 110.795 1.50 -58Q CAP CAN H11 109.507 1.50 -58Q CAP CAN H12 109.507 1.50 -58Q CBM CAN H11 109.341 1.50 -58Q CBM CAN H12 109.341 1.50 -58Q H11 CAN H12 108.048 1.50 -58Q CAN CAP NBN 111.032 1.50 -58Q CAN CAP H13 109.494 1.50 -58Q CAN CAP H14 109.494 1.50 -58Q NBN CAP H13 109.373 1.50 -58Q NBN CAP H14 109.373 1.50 -58Q H13 CAP H14 108.159 1.50 -58Q CAP NBN CAR 110.624 1.50 -58Q CAP NBN CAQ 109.879 1.50 -58Q CAR NBN CAQ 110.624 1.50 -58Q NBN CAR CBH 113.178 1.54 -58Q NBN CAR H16 108.958 1.50 -58Q NBN CAR H17 108.958 1.50 -58Q CBH CAR H16 109.072 1.50 -58Q CBH CAR H17 109.072 1.50 -58Q H16 CAR H17 107.841 1.50 -58Q CAR CBH CBF 119.667 1.50 -58Q CAR CBH CBC 120.264 1.78 -58Q CBF CBH CBC 120.069 1.50 -58Q CBH CBC CAB 120.287 1.50 -58Q CBH CBC CBI 119.854 1.50 -58Q CAB CBC CBI 119.859 1.50 -58Q CBC CAB H18 109.472 1.50 -58Q CBC CAB H19 109.472 1.50 -58Q CBC CAB H20 109.472 1.50 -58Q H18 CAB H19 109.424 1.50 -58Q H18 CAB H20 109.424 1.50 -58Q H19 CAB H20 109.424 1.50 -58Q OAZ CBF CBH 116.917 2.07 -58Q OAZ CBF CAM 122.083 1.50 -58Q CBH CBF CAM 120.999 1.50 -58Q CAA OAZ CBF 117.153 1.50 -58Q OAZ CAA H21 109.428 1.50 -58Q OAZ CAA H22 109.428 1.50 -58Q OAZ CAA H23 109.428 1.50 -58Q H21 CAA H22 109.509 1.50 -58Q H21 CAA H23 109.509 1.50 -58Q H22 CAA H23 109.509 1.50 -58Q CBF CAM CBL 117.978 1.50 -58Q CBF CAM H24 121.107 1.50 -58Q CBL CAM H24 120.915 1.50 -58Q CAM CBL CBI 122.249 1.50 -58Q CAM CBL NBO 130.331 1.50 -58Q CBI CBL NBO 107.420 1.50 -58Q CBC CBI CBL 118.850 1.50 -58Q CBC CBI CAK 133.476 3.00 -58Q CBL CBI CAK 107.674 1.50 -58Q CBI CAK CBD 107.133 1.50 -58Q CBI CAK H25 126.022 1.50 -58Q CBD CAK H25 126.845 1.50 -58Q CAK CBD NBO 109.130 2.05 -58Q CAK CBD CAG 126.672 2.24 -58Q NBO CBD CAG 124.198 1.50 -58Q CBD CAG NAC 178.257 1.50 -58Q CBL NBO CAS 125.430 2.73 -58Q CBL NBO CBD 107.594 1.50 -58Q CAS NBO CBD 124.795 3.00 -58Q CBB CAS NBO 109.471 3.00 -58Q CBB CAS H26 108.919 1.50 -58Q CBB CAS H27 108.919 1.50 -58Q NBO CAS H26 108.856 1.50 -58Q NBO CAS H27 108.856 1.50 -58Q H26 CAS H27 107.843 1.50 -58Q CAI CBB CAJ 106.100 1.50 -58Q CAI CBB CAS 126.778 2.55 -58Q CAJ CBB CAS 127.122 2.99 -58Q NAU CAI CBB 107.549 1.50 -58Q NAU CAI H28 124.669 2.65 -58Q CBB CAI H28 127.782 2.48 -58Q NAY NAU CAI 110.730 1.50 -58Q NAY NAU H29 122.301 2.09 -58Q CAI NAU H29 126.969 2.02 -58Q NAU NAY CAJ 104.974 1.50 -58Q NAY CAJ CBB 110.647 1.50 -58Q NAY CAJ H30 120.489 3.00 -58Q CBB CAJ H30 128.864 3.00 +58Q N3 C4 C5 124.014 1.50 +58Q N3 C4 SBA 124.785 1.50 +58Q C5 C4 SBA 111.201 1.50 +58Q C6 C5 C4 117.880 3.00 +58Q C6 C5 CAL 131.283 3.00 +58Q C4 C5 CAL 110.837 1.50 +58Q N1 C6 NAX 118.042 3.00 +58Q N1 C6 C5 118.512 1.50 +58Q NAX C6 C5 123.446 1.50 +58Q C2 N1 C6 118.064 1.50 +58Q C2 N3 C4 115.626 1.50 +58Q FAF CBP FAE 106.564 1.50 +58Q FAF CBP FAD 106.564 1.50 +58Q FAF CBP CAT 112.529 1.50 +58Q FAE CBP FAD 106.564 1.50 +58Q FAE CBP CAT 112.529 1.50 +58Q FAD CBP CAT 112.529 1.50 +58Q CBP CAT CBE 113.837 3.00 +58Q CBP CAT H1 108.886 1.50 +58Q CBP CAT H2 108.886 1.50 +58Q CBE CAT H1 108.766 1.50 +58Q CBE CAT H2 108.766 1.50 +58Q H1 CAT H2 107.743 1.50 +58Q CAL CBE SBA 111.018 1.50 +58Q CAL CBE CAT 128.850 1.68 +58Q SBA CBE CAT 120.132 1.50 +58Q C4 SBA CBE 95.594 1.50 +58Q C5 CAL CBE 111.350 1.50 +58Q C5 CAL H3 125.704 1.50 +58Q CBE CAL H3 122.946 1.50 +58Q N1 C2 N3 125.904 1.50 +58Q N1 C2 H4 116.572 1.50 +58Q N3 C2 H4 117.524 1.50 +58Q CBM NAX C6 124.983 2.63 +58Q CBM NAX H5 117.320 3.00 +58Q C6 NAX H5 117.696 3.00 +58Q CAN CBM NAX 110.857 3.00 +58Q CAN CBM CAO 110.630 1.50 +58Q CAN CBM H6 107.760 1.78 +58Q NAX CBM CAO 110.857 3.00 +58Q NAX CBM H6 108.403 1.50 +58Q CAO CBM H6 107.760 1.78 +58Q CBM CAO CAQ 110.411 1.50 +58Q CBM CAO H7 109.327 1.50 +58Q CBM CAO H8 109.327 1.50 +58Q CAQ CAO H7 109.588 1.50 +58Q CAQ CAO H8 109.588 1.50 +58Q H7 CAO H8 108.077 1.50 +58Q NBN CAQ CAO 110.962 1.50 +58Q NBN CAQ H9 109.362 1.50 +58Q NBN CAQ H10 109.362 1.50 +58Q CAO CAQ H9 109.461 1.50 +58Q CAO CAQ H10 109.461 1.50 +58Q H9 CAQ H10 108.220 1.50 +58Q CAP CAN CBM 110.411 1.50 +58Q CAP CAN H11 109.588 1.50 +58Q CAP CAN H12 109.588 1.50 +58Q CBM CAN H11 109.327 1.50 +58Q CBM CAN H12 109.327 1.50 +58Q H11 CAN H12 108.077 1.50 +58Q CAN CAP NBN 110.962 1.50 +58Q CAN CAP H13 109.461 1.50 +58Q CAN CAP H14 109.461 1.50 +58Q NBN CAP H13 109.362 1.50 +58Q NBN CAP H14 109.362 1.50 +58Q H13 CAP H14 108.220 1.50 +58Q CAP NBN CAR 110.531 1.50 +58Q CAP NBN CAQ 109.985 1.50 +58Q CAR NBN CAQ 110.531 1.50 +58Q NBN CAR CBH 113.238 2.34 +58Q NBN CAR H16 108.907 1.50 +58Q NBN CAR H17 108.907 1.50 +58Q CBH CAR H16 109.180 1.50 +58Q CBH CAR H17 109.180 1.50 +58Q H16 CAR H17 107.874 3.00 +58Q CAR CBH CBF 119.558 1.50 +58Q CAR CBH CBC 120.067 3.00 +58Q CBF CBH CBC 120.375 1.50 +58Q CBH CBC CAB 120.922 1.74 +58Q CBH CBC CBI 118.757 1.50 +58Q CAB CBC CBI 120.320 2.46 +58Q CBC CAB H18 109.469 1.50 +58Q CBC CAB H19 109.469 1.50 +58Q CBC CAB H20 109.469 1.50 +58Q H18 CAB H19 109.392 1.50 +58Q H18 CAB H20 109.392 1.50 +58Q H19 CAB H20 109.392 1.50 +58Q OAZ CBF CBH 116.094 3.00 +58Q OAZ CBF CAM 121.877 1.50 +58Q CBH CBF CAM 122.029 1.50 +58Q CAA OAZ CBF 117.148 1.50 +58Q OAZ CAA H21 109.437 1.50 +58Q OAZ CAA H22 109.437 1.50 +58Q OAZ CAA H23 109.437 1.50 +58Q H21 CAA H22 109.501 1.55 +58Q H21 CAA H23 109.501 1.55 +58Q H22 CAA H23 109.501 1.55 +58Q CBF CAM CBL 117.346 1.50 +58Q CBF CAM H24 121.290 1.50 +58Q CBL CAM H24 121.365 1.50 +58Q CAM CBL CBI 121.929 1.50 +58Q CAM CBL NBO 129.832 2.15 +58Q CBI CBL NBO 108.239 1.50 +58Q CBC CBI CBL 119.564 1.95 +58Q CBC CBI CAK 133.118 3.00 +58Q CBL CBI CAK 107.318 1.50 +58Q CBI CAK CBD 107.963 3.00 +58Q CBI CAK H25 126.509 1.50 +58Q CBD CAK H25 125.528 3.00 +58Q CAK CBD NBO 108.179 1.50 +58Q CAK CBD CAG 127.349 3.00 +58Q NBO CBD CAG 124.472 2.96 +58Q CBD CAG NAC 180.000 3.00 +58Q CBL NBO CAS 124.488 1.50 +58Q CBL NBO CBD 108.301 1.50 +58Q CAS NBO CBD 127.212 3.00 +58Q CBB CAS NBO 112.463 2.10 +58Q CBB CAS H26 108.968 1.50 +58Q CBB CAS H27 108.968 1.50 +58Q NBO CAS H26 108.778 2.52 +58Q NBO CAS H27 108.778 2.52 +58Q H26 CAS H27 108.154 1.50 +58Q CAI CBB CAJ 107.295 3.00 +58Q CAI CBB CAS 126.170 3.00 +58Q CAJ CBB CAS 126.535 3.00 +58Q NAU CAI CBB 107.148 1.50 +58Q NAU CAI H28 125.224 3.00 +58Q CBB CAI H28 127.628 3.00 +58Q NAY NAU CAI 111.072 1.50 +58Q NAY NAU H29 121.684 3.00 +58Q CAI NAU H29 127.244 3.00 +58Q NAU NAY CAJ 104.245 1.50 +58Q NAY CAJ CBB 110.240 1.50 +58Q NAY CAJ H30 123.038 3.00 +58Q CBB CAJ H30 126.722 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -330,49 +408,49 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -58Q const_13 N3 C4 C5 C6 0.000 10.0 2 -58Q const_80 N3 C4 SBA CBE 180.000 10.0 2 -58Q const_sp2_sp2_1 C5 C4 N3 C2 0.000 5.0 2 -58Q const_26 CAT CBE SBA C4 180.000 10.0 2 -58Q const_22 C5 CAL CBE CAT 180.000 10.0 2 -58Q sp2_sp3_8 C6 NAX CBM CAN 120.000 10.0 6 -58Q sp3_sp3_51 CAQ CAO CBM NAX -60.000 10.0 3 -58Q sp3_sp3_3 CAP CAN CBM NAX -60.000 10.0 3 -58Q sp3_sp3_31 CBM CAO CAQ NBN 60.000 10.0 3 -58Q sp3_sp3_26 CAO CAQ NBN CAR 60.000 10.0 3 -58Q sp3_sp3_10 CBM CAN CAP NBN -60.000 10.0 3 -58Q sp3_sp3_20 CAN CAP NBN CAR 180.000 10.0 3 -58Q const_19 C6 C5 CAL CBE 180.000 10.0 2 -58Q const_10 C4 C5 C6 NAX 180.000 10.0 2 -58Q sp3_sp3_41 CBH CAR NBN CAP -60.000 10.0 3 -58Q sp2_sp3_2 CBF CBH CAR NBN -90.000 10.0 6 -58Q const_74 CAB CBC CBH CAR 0.000 10.0 2 -58Q const_58 OAZ CBF CBH CAR 0.000 10.0 2 -58Q sp2_sp3_13 CBH CBC CAB H18 150.000 10.0 6 -58Q const_69 CAB CBC CBI CBL 180.000 10.0 2 -58Q sp2_sp2_1 CBH CBF OAZ CAA 180.000 5.0 2 -58Q const_60 CBL CAM CBF OAZ 180.000 10.0 2 -58Q sp3_sp3_47 H21 CAA OAZ CBF -60.000 10.0 3 -58Q const_63 CBF CAM CBL CBI 0.000 10.0 2 -58Q const_39 CBC CBI CBL CAM 0.000 10.0 2 -58Q const_84 CAM CBL NBO CAS 0.000 10.0 2 -58Q sp2_sp2_5 N1 C6 NAX CBM 0.000 5.0 2 -58Q const_sp2_sp2_8 NAX C6 N1 C2 180.000 5.0 2 -58Q const_44 CBD CAK CBI CBC 180.000 10.0 2 -58Q const_48 CBI CAK CBD CAG 180.000 10.0 2 -58Q other_tor_1 NAC CAG CBD CAK 90.000 10.0 1 -58Q const_54 CAG CBD NBO CAS 0.000 10.0 2 -58Q sp2_sp3_32 CBL NBO CAS CBB -90.000 10.0 6 -58Q sp2_sp3_20 CAI CBB CAS NBO -90.000 10.0 6 -58Q const_28 NAU CAI CBB CAS 180.000 10.0 2 -58Q const_76 NAY CAJ CBB CAS 180.000 10.0 2 -58Q const_31 CBB CAI NAU NAY 0.000 10.0 2 -58Q const_35 CAI NAU NAY CAJ 0.000 10.0 2 -58Q const_sp2_sp2_5 N3 C2 N1 C6 0.000 5.0 2 -58Q const_37 CBB CAJ NAY NAU 0.000 10.0 2 -58Q const_sp2_sp2_3 N1 C2 N3 C4 0.000 5.0 2 -58Q sp3_sp3_59 CBE CAT CBP FAF 180.000 10.0 3 -58Q sp2_sp3_26 CAL CBE CAT CBP -90.000 10.0 6 +58Q const_0 N3 C4 C5 C6 0.000 0.0 1 +58Q const_1 N3 C4 SBA CBE 180.000 0.0 1 +58Q const_2 C5 C4 N3 C2 0.000 0.0 1 +58Q const_3 CAT CBE SBA C4 180.000 0.0 1 +58Q const_4 C5 CAL CBE CAT 180.000 0.0 1 +58Q sp2_sp3_1 C6 NAX CBM CAN 120.000 20.0 6 +58Q sp3_sp3_1 CAQ CAO CBM NAX -60.000 10.0 3 +58Q sp3_sp3_2 CAP CAN CBM NAX -60.000 10.0 3 +58Q sp3_sp3_3 CBM CAO CAQ NBN 60.000 10.0 3 +58Q sp3_sp3_4 CAO CAQ NBN CAR 60.000 10.0 3 +58Q sp3_sp3_5 CBM CAN CAP NBN -60.000 10.0 3 +58Q sp3_sp3_6 CAN CAP NBN CAR 180.000 10.0 3 +58Q const_5 C6 C5 CAL CBE 180.000 0.0 1 +58Q const_6 C4 C5 C6 NAX 180.000 0.0 1 +58Q sp3_sp3_7 CBH CAR NBN CAP -60.000 10.0 3 +58Q sp2_sp3_2 CBF CBH CAR NBN -90.000 20.0 6 +58Q const_7 CAB CBC CBH CAR 0.000 0.0 1 +58Q const_8 OAZ CBF CBH CAR 0.000 0.0 1 +58Q sp2_sp3_3 CBH CBC CAB H18 150.000 20.0 6 +58Q const_9 CAB CBC CBI CBL 180.000 0.0 1 +58Q sp2_sp2_1 CBH CBF OAZ CAA 180.000 5.0 2 +58Q const_10 CBL CAM CBF OAZ 180.000 0.0 1 +58Q sp2_sp3_4 H21 CAA OAZ CBF -60.000 20.0 3 +58Q const_11 CBF CAM CBL CBI 0.000 0.0 1 +58Q const_12 CBC CBI CBL CAM 0.000 0.0 1 +58Q const_13 CAM CBL NBO CAS 0.000 0.0 1 +58Q sp2_sp2_2 N1 C6 NAX CBM 0.000 5.0 2 +58Q const_14 NAX C6 N1 C2 180.000 0.0 1 +58Q const_15 CBD CAK CBI CBC 180.000 0.0 1 +58Q const_16 CBI CAK CBD CAG 180.000 0.0 1 +58Q const_17 CAG CBD NBO CAS 0.000 0.0 1 +58Q sp2_sp3_5 CBL NBO CAS CBB -90.000 20.0 6 +58Q sp2_sp3_6 CAI CBB CAS NBO -90.000 20.0 6 +58Q const_18 NAU CAI CBB CAS 180.000 0.0 1 +58Q const_19 NAY CAJ CBB CAS 180.000 0.0 1 +58Q const_20 CBB CAI NAU NAY 0.000 0.0 1 +58Q const_21 CAI NAU NAY CAJ 0.000 0.0 1 +58Q const_22 N3 C2 N1 C6 0.000 0.0 1 +58Q const_23 CBB CAJ NAY NAU 0.000 0.0 1 +58Q const_24 N1 C2 N3 C4 0.000 0.0 1 +58Q sp3_sp3_8 CBE CAT CBP FAF 180.000 10.0 3 +58Q sp2_sp3_7 CAL CBE CAT CBP -90.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -381,75 +459,129 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -58Q chir_1 CBP FAF FAE FAD both -58Q chir_2 CBM NAX CAN CAO both -58Q chir_3 NBN CAR CAP CAQ both +58Q chir_1 CBP FAF FAE FAD both +58Q chir_2 CBM NAX CAN CAO both +58Q chir_3 NBN CAR CAP CAQ both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -58Q plan-1 C2 0.020 -58Q plan-1 C4 0.020 -58Q plan-1 C5 0.020 -58Q plan-1 C6 0.020 -58Q plan-1 CAL 0.020 -58Q plan-1 CAT 0.020 -58Q plan-1 CBE 0.020 -58Q plan-1 H3 0.020 -58Q plan-1 H4 0.020 -58Q plan-1 N1 0.020 -58Q plan-1 N3 0.020 -58Q plan-1 NAX 0.020 -58Q plan-1 SBA 0.020 -58Q plan-2 CAB 0.020 -58Q plan-2 CAG 0.020 -58Q plan-2 CAK 0.020 -58Q plan-2 CAM 0.020 -58Q plan-2 CAR 0.020 -58Q plan-2 CAS 0.020 -58Q plan-2 CBC 0.020 -58Q plan-2 CBD 0.020 -58Q plan-2 CBF 0.020 -58Q plan-2 CBH 0.020 -58Q plan-2 CBI 0.020 -58Q plan-2 CBL 0.020 -58Q plan-2 H24 0.020 -58Q plan-2 H25 0.020 -58Q plan-2 NBO 0.020 -58Q plan-2 OAZ 0.020 -58Q plan-3 CAI 0.020 -58Q plan-3 CAJ 0.020 -58Q plan-3 CAS 0.020 -58Q plan-3 CBB 0.020 -58Q plan-3 H28 0.020 -58Q plan-3 H29 0.020 -58Q plan-3 H30 0.020 -58Q plan-3 NAU 0.020 -58Q plan-3 NAY 0.020 -58Q plan-4 C6 0.020 -58Q plan-4 CBM 0.020 -58Q plan-4 H5 0.020 -58Q plan-4 NAX 0.020 +58Q plan-1 C4 0.020 +58Q plan-1 C5 0.020 +58Q plan-1 C6 0.020 +58Q plan-1 CAL 0.020 +58Q plan-1 CAT 0.020 +58Q plan-1 CBE 0.020 +58Q plan-1 H3 0.020 +58Q plan-1 N3 0.020 +58Q plan-1 SBA 0.020 +58Q plan-2 C2 0.020 +58Q plan-2 C4 0.020 +58Q plan-2 C5 0.020 +58Q plan-2 C6 0.020 +58Q plan-2 CAL 0.020 +58Q plan-2 H4 0.020 +58Q plan-2 N1 0.020 +58Q plan-2 N3 0.020 +58Q plan-2 NAX 0.020 +58Q plan-2 SBA 0.020 +58Q plan-3 CAB 0.020 +58Q plan-3 CAK 0.020 +58Q plan-3 CAM 0.020 +58Q plan-3 CAR 0.020 +58Q plan-3 CBC 0.020 +58Q plan-3 CBF 0.020 +58Q plan-3 CBH 0.020 +58Q plan-3 CBI 0.020 +58Q plan-3 CBL 0.020 +58Q plan-3 H24 0.020 +58Q plan-3 NBO 0.020 +58Q plan-3 OAZ 0.020 +58Q plan-4 CAG 0.020 +58Q plan-4 CAK 0.020 +58Q plan-4 CAM 0.020 +58Q plan-4 CAS 0.020 +58Q plan-4 CBC 0.020 +58Q plan-4 CBD 0.020 +58Q plan-4 CBI 0.020 +58Q plan-4 CBL 0.020 +58Q plan-4 H25 0.020 +58Q plan-4 NBO 0.020 +58Q plan-5 CAI 0.020 +58Q plan-5 CAJ 0.020 +58Q plan-5 CAS 0.020 +58Q plan-5 CBB 0.020 +58Q plan-5 H28 0.020 +58Q plan-5 H29 0.020 +58Q plan-5 H30 0.020 +58Q plan-5 NAU 0.020 +58Q plan-5 NAY 0.020 +58Q plan-6 C6 0.020 +58Q plan-6 CBM 0.020 +58Q plan-6 H5 0.020 +58Q plan-6 NAX 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +58Q ring-1 C4 YES +58Q ring-1 C5 YES +58Q ring-1 CBE YES +58Q ring-1 SBA YES +58Q ring-1 CAL YES +58Q ring-2 C4 YES +58Q ring-2 C5 YES +58Q ring-2 C6 YES +58Q ring-2 N1 YES +58Q ring-2 N3 YES +58Q ring-2 C2 YES +58Q ring-3 CBM NO +58Q ring-3 CAO NO +58Q ring-3 CAQ NO +58Q ring-3 CAN NO +58Q ring-3 CAP NO +58Q ring-3 NBN NO +58Q ring-4 CBH YES +58Q ring-4 CBC YES +58Q ring-4 CBF YES +58Q ring-4 CAM YES +58Q ring-4 CBL YES +58Q ring-4 CBI YES +58Q ring-5 CBL YES +58Q ring-5 CBI YES +58Q ring-5 CAK YES +58Q ring-5 CBD YES +58Q ring-5 NBO YES +58Q ring-6 CBB YES +58Q ring-6 CAI YES +58Q ring-6 NAU YES +58Q ring-6 NAY YES +58Q ring-6 CAJ YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -58Q SMILES ACDLabs 12.01 c12sc(CC(F)(F)F)cc1c(ncn2)NC3CCN(CC3)Cc4c(cc5n(c(cc5c4C)C#N)Cc6cnnc6)OC -58Q InChI InChI 1.03 InChI=1S/C29H29F3N8OS/c1-17-22-7-20(11-33)40(14-18-12-36-37-13-18)25(22)9-26(41-2)24(17)15-39-5-3-19(4-6-39)38-27-23-8-21(10-29(30,31)32)42-28(23)35-16-34-27/h7-9,12-13,16,19H,3-6,10,14-15H2,1-2H3,(H,36,37)(H,34,35,38) -58Q InChIKey InChI 1.03 LKCQRPVERQDLKW-UHFFFAOYSA-N -58Q SMILES_CANONICAL CACTVS 3.385 COc1cc2n(Cc3c[nH]nc3)c(cc2c(C)c1CN4CCC(CC4)Nc5ncnc6sc(CC(F)(F)F)cc56)C#N -58Q SMILES CACTVS 3.385 COc1cc2n(Cc3c[nH]nc3)c(cc2c(C)c1CN4CCC(CC4)Nc5ncnc6sc(CC(F)(F)F)cc56)C#N -58Q SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 Cc1c2cc(n(c2cc(c1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)OC)Cc6c[nH]nc6)C#N -58Q SMILES "OpenEye OEToolkits" 1.9.2 Cc1c2cc(n(c2cc(c1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)OC)Cc6c[nH]nc6)C#N +58Q SMILES ACDLabs 12.01 "c12sc(CC(F)(F)F)cc1c(ncn2)NC3CCN(CC3)Cc4c(cc5n(c(cc5c4C)C#N)Cc6cnnc6)OC" +58Q InChI InChI 1.03 "InChI=1S/C29H29F3N8OS/c1-17-22-7-20(11-33)40(14-18-12-36-37-13-18)25(22)9-26(41-2)24(17)15-39-5-3-19(4-6-39)38-27-23-8-21(10-29(30,31)32)42-28(23)35-16-34-27/h7-9,12-13,16,19H,3-6,10,14-15H2,1-2H3,(H,36,37)(H,34,35,38)" +58Q InChIKey InChI 1.03 LKCQRPVERQDLKW-UHFFFAOYSA-N +58Q SMILES_CANONICAL CACTVS 3.385 "COc1cc2n(Cc3c[nH]nc3)c(cc2c(C)c1CN4CCC(CC4)Nc5ncnc6sc(CC(F)(F)F)cc56)C#N" +58Q SMILES CACTVS 3.385 "COc1cc2n(Cc3c[nH]nc3)c(cc2c(C)c1CN4CCC(CC4)Nc5ncnc6sc(CC(F)(F)F)cc56)C#N" +58Q SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c2cc(n(c2cc(c1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)OC)Cc6c[nH]nc6)C#N" +58Q SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c2cc(n(c2cc(c1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)OC)Cc6c[nH]nc6)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -58Q acedrg 243 "dictionary generator" -58Q acedrg_database 11 "data source" -58Q rdkit 2017.03.2 "Chemoinformatics tool" -58Q refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +58Q acedrg 326 "dictionary generator" +58Q acedrg_database 12 "data source" +58Q rdkit 2023.03.3 "Chemoinformatics tool" +58Q servalcat 0.4.120 'optimization tool' diff --git a/5/58R.cif b/5/58R.cif index 7ef6cd2c6..2b6d42923 100644 --- a/5/58R.cif +++ b/5/58R.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,155 +7,223 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -58R 58R "2-{2-cyano-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indol-1-yl}acetamide" NON-POLYMER 61 37 . -# +58R 58R "2-{2-cyano-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indol-1-yl}acetamide" NON-POLYMER 61 37 . + data_comp_58R -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -58R C4 C CR56 0 13.824 7.871 11.603 -58R C5 C CR56 0 13.762 9.162 12.200 -58R C6 C CR6 0 12.635 9.969 11.894 -58R N1 N NRD6 0 11.682 9.472 11.062 -58R N3 N NRD6 0 12.860 7.412 10.780 -58R FAD F F 0 19.393 8.225 13.575 -58R CBK C CT 0 18.266 8.264 12.871 -58R FAE F F 0 18.290 7.236 12.028 -58R FAF F F 0 18.292 9.375 12.143 -58R CAT C CH2 0 17.047 8.213 13.773 -58R CBA C CR5 0 15.759 8.365 13.045 -58R SAX S S2 0 15.217 7.104 12.092 -58R CAM C CR15 0 14.912 9.413 13.037 -58R C2 C CR16 0 11.839 8.240 10.553 -58R NAW N NH1 0 12.479 11.223 12.420 -58R CBH C CH1 0 11.471 12.191 11.998 -58R CAO C CH2 0 11.349 13.320 13.006 -58R CAQ C CH2 0 10.341 14.356 12.535 -58R CAN C CH2 0 11.765 12.743 10.615 -58R CAP C CH2 0 10.755 13.820 10.231 -58R NBI N NT 0 10.706 14.894 11.224 -58R CAS C CH2 0 9.780 15.957 10.808 -58R CAZ C CR6 0 10.013 17.272 11.514 -58R CAK C CR16 0 9.056 17.782 12.385 -58R CAI C CR16 0 11.208 17.992 11.292 -58R CAJ C CR16 0 11.467 19.199 11.914 -58R CBG C CR56 0 10.499 19.700 12.785 -58R CBD C CR56 0 9.289 19.007 13.032 -58R CAL C CR15 0 8.542 19.795 13.960 -58R CBB C CR5 0 9.313 20.942 14.252 -58R CAG C CSP 0 8.942 21.991 15.130 -58R NAA N NSP 0 8.644 22.864 15.815 -58R N N NT 0 10.492 20.889 13.549 -58R CA C CH2 0 11.575 21.873 13.555 -58R C C C 0 11.445 22.880 12.417 -58R O O O 0 10.609 23.780 12.456 -58R NAB N NH2 0 12.277 22.726 11.396 -58R H1 H H 0 17.116 8.922 14.437 -58R H2 H H 0 17.040 7.364 14.249 -58R H3 H H 0 15.049 10.213 13.515 -58R H4 H H 0 11.165 7.931 9.983 -58R H5 H H 0 13.024 11.463 13.060 -58R H6 H H 0 10.598 11.736 11.960 -58R H7 H H 0 11.065 12.955 13.872 -58R H8 H H 0 12.226 13.746 13.126 -58R H9 H H 0 10.298 15.077 13.185 -58R H10 H H 0 9.460 13.946 12.481 -58R H11 H H 0 11.731 12.014 9.958 -58R H12 H H 0 12.670 13.124 10.602 -58R H13 H H 0 9.872 13.419 10.149 -58R H14 H H 0 10.999 14.189 9.365 -58R H16 H H 0 8.858 15.662 10.973 -58R H17 H H 0 9.873 16.106 9.842 -58R H18 H H 0 8.254 17.311 12.541 -58R H19 H H 0 11.847 17.642 10.706 -58R H20 H H 0 12.265 19.664 11.756 -58R H21 H H 0 7.693 19.581 14.307 -58R H22 H H 0 12.431 21.402 13.484 -58R H23 H H 0 11.571 22.352 14.410 -58R H24 H H 0 12.244 23.289 10.715 -58R H25 H H 0 12.862 22.063 11.385 +58R C4 C1 C CR56 0 -6.445 -2.246 2.358 +58R C5 C2 C CR56 0 -5.300 -1.472 2.230 +58R C6 C3 C CR6 0 -4.177 -2.073 1.595 +58R N1 N1 N N20 0 -4.303 -3.346 1.153 +58R N3 N2 N N20 0 -6.548 -3.513 1.918 +58R FAD F1 F F 0 -8.711 1.905 2.237 +58R CBK C4 C CT 0 -7.729 2.337 3.026 +58R FAE F2 F F 0 -8.191 3.423 3.643 +58R FAF F3 F F 0 -6.751 2.748 2.220 +58R CAT C5 C CH2 0 -7.270 1.287 3.988 +58R CBA C6 C CR5 0 -6.709 0.057 3.321 +58R SAX S1 S S2 0 -7.693 -1.367 3.147 +58R CAM C7 C CR15 0 -5.478 -0.134 2.799 +58R C2 C8 C CR16 0 -5.460 -3.997 1.335 +58R NAW N3 N NH1 0 -2.992 -1.412 1.401 +58R CBH C9 C CH1 0 -1.782 -1.871 0.715 +58R CAO C10 C CH2 0 -0.496 -1.266 1.282 +58R CAQ C11 C CH2 0 0.721 -1.631 0.435 +58R CAN C12 C CH2 0 -1.931 -1.574 -0.775 +58R CAP C13 C CH2 0 -0.669 -1.936 -1.552 +58R NBI N4 N N30 0 0.529 -1.284 -0.988 +58R CAS C14 C CH2 0 1.740 -1.554 -1.800 +58R CAZ C15 C CR6 0 2.824 -0.511 -1.691 +58R CAK C16 C CR16 0 2.579 0.784 -2.124 +58R CAI C17 C CR16 0 4.087 -0.835 -1.170 +58R CAJ C18 C CR16 0 5.100 0.092 -1.064 +58R CBG C19 C CR56 0 4.836 1.390 -1.501 +58R CBD C20 C CR56 0 3.582 1.751 -2.032 +58R CAL C21 C CR15 0 3.668 3.130 -2.369 +58R CBB C22 C CR5 0 4.931 3.576 -2.050 +58R CAG C23 C CSP 0 5.409 4.901 -2.238 +58R NAA N5 N NSP 0 5.793 5.965 -2.390 +58R N N6 N NH0 0 5.657 2.521 -1.514 +58R CA C24 C CH2 0 7.037 2.577 -1.056 +58R C C25 C C 0 8.011 2.173 -2.154 +58R O O1 O O 0 8.419 3.032 -2.940 +58R NAB N7 N NH2 0 8.388 0.902 -2.226 +58R H1 H1 H H 0 -8.030 1.021 4.555 +58R H2 H2 H H 0 -6.579 1.673 4.574 +58R H3 H3 H H 0 -4.827 0.530 2.811 +58R H4 H4 H H 0 -5.498 -4.882 1.015 +58R H5 H5 H H 0 -2.955 -0.600 1.714 +58R H6 H6 H H 0 -1.718 -2.850 0.822 +58R H7 H7 H H 0 -0.364 -1.593 2.203 +58R H8 H8 H H 0 -0.588 -0.285 1.319 +58R H9 H9 H H 0 1.495 -1.152 0.784 +58R H10 H10 H H 0 0.899 -2.589 0.522 +58R H11 H11 H H 0 -2.694 -2.086 -1.132 +58R H12 H12 H H 0 -2.127 -0.615 -0.896 +58R H13 H13 H H 0 -0.788 -1.654 -2.478 +58R H14 H14 H H 0 -0.554 -2.907 -1.547 +58R H16 H16 H H 0 1.489 -1.630 -2.747 +58R H17 H17 H H 0 2.105 -2.436 -1.559 +58R H18 H18 H H 0 1.736 1.011 -2.479 +58R H19 H19 H H 0 4.250 -1.712 -0.880 +58R H20 H20 H H 0 5.942 -0.148 -0.706 +58R H21 H21 H H 0 2.986 3.654 -2.746 +58R H22 H22 H H 0 7.245 3.490 -0.758 +58R H23 H23 H H 0 7.148 1.978 -0.284 +58R H24 H24 H H 0 8.954 0.656 -2.864 +58R H25 H25 H H 0 8.090 0.287 -1.655 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +58R C4 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a]){1|C<4>,1|N<2>,1|N<3>,2|H<1>} +58R C5 C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]H)(C[6a]N[6a]N){1|C<3>,1|C<4>} +58R C6 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NC[6]H){1|C<3>,1|N<2>,1|S<2>,2|H<1>} +58R N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){2|C<3>} +58R N3 N[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]N[6a]H){3|C<3>} +58R FAD F(CCFF) +58R CBK C(CC[5a]HH)(F)3 +58R FAE F(CCFF) +58R FAF F(CCFF) +58R CAT C(C[5a]C[5a]S[5a])(CF3)(H)2 +58R CBA C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){1|C<3>,1|N<2>} +58R SAX S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|H<1>,2|C<3>} +58R CAM C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|N<3>,2|N<2>} +58R C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,1|N<3>,1|S<2>} +58R NAW N(C[6a]C[5a,6a]N[6a])(C[6]C[6]2H)(H) +58R CBH C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|N<3>,4|H<1>} +58R CAO C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +58R CAQ C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +58R CAN C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +58R CAP C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +58R NBI N[6](C[6]C[6]HH)2(CC[6a]HH){1|C<4>,4|H<1>} +58R CAS C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +58R CAZ C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CN[6]HH){1|H<1>,2|C<3>} +58R CAK C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(H){1|N<3>,2|C<3>,2|H<1>} +58R CAI C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<3>} +58R CAJ C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){2|C<4>,3|C<3>} +58R CBG C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<2>,1|C<3>,3|H<1>} +58R CBD C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +58R CAL C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,2|C<3>} +58R CBB C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CN){2|C<3>} +58R CAG C(C[5a]C[5a]N[5a])(N) +58R NAA N(CC[5a]) +58R N N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){2|C<3>,2|H<1>} +58R CA C(N[5a]C[5a,6a]C[5a])(CNO)(H)2 +58R C C(CN[5a]HH)(NHH)(O) +58R O O(CCN) +58R NAB N(CCO)(H)2 +58R H1 H(CC[5a]CH) +58R H2 H(CC[5a]CH) +58R H3 H(C[5a]C[5a,6a]C[5a]) +58R H4 H(C[6a]N[6a]2) +58R H5 H(NC[6a]C[6]) +58R H6 H(C[6]C[6]2N) +58R H7 H(C[6]C[6]2H) +58R H8 H(C[6]C[6]2H) +58R H9 H(C[6]C[6]N[6]H) +58R H10 H(C[6]C[6]N[6]H) +58R H11 H(C[6]C[6]2H) +58R H12 H(C[6]C[6]2H) +58R H13 H(C[6]C[6]N[6]H) +58R H14 H(C[6]C[6]N[6]H) +58R H16 H(CC[6a]N[6]H) +58R H17 H(CC[6a]N[6]H) +58R H18 H(C[6a]C[5a,6a]C[6a]) +58R H19 H(C[6a]C[6a]2) +58R H20 H(C[6a]C[5a,6a]C[6a]) +58R H21 H(C[5a]C[5a,6a]C[5a]) +58R H22 H(CN[5a]CH) +58R H23 H(CN[5a]CH) +58R H24 H(NCH) +58R H25 H(NCH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -58R CAN CAP SINGLE n 1.517 0.0183 1.517 0.0183 -58R CAP NBI SINGLE n 1.458 0.0100 1.458 0.0100 -58R CBH CAN SINGLE n 1.517 0.0100 1.517 0.0100 -58R NBI CAS SINGLE n 1.465 0.0100 1.465 0.0100 -58R CAS CAZ SINGLE n 1.509 0.0100 1.509 0.0100 -58R CAQ NBI SINGLE n 1.458 0.0100 1.458 0.0100 -58R CBK FAF SINGLE n 1.329 0.0135 1.329 0.0135 -58R CAZ CAI SINGLE y 1.398 0.0200 1.398 0.0200 -58R CAZ CAK DOUBLE y 1.387 0.0100 1.387 0.0100 -58R NAW CBH SINGLE n 1.457 0.0100 1.457 0.0100 -58R CBH CAO SINGLE n 1.517 0.0100 1.517 0.0100 -58R CAI CAJ DOUBLE y 1.378 0.0100 1.378 0.0100 -58R N1 C2 DOUBLE y 1.339 0.0100 1.339 0.0100 -58R C6 N1 SINGLE y 1.353 0.0100 1.353 0.0100 -58R CBK FAE SINGLE n 1.329 0.0135 1.329 0.0135 -58R N3 C2 SINGLE y 1.330 0.0100 1.330 0.0100 -58R C6 NAW SINGLE n 1.351 0.0200 1.351 0.0200 -58R CAK CBD SINGLE y 1.402 0.0100 1.402 0.0100 -58R C5 C6 DOUBLE y 1.414 0.0103 1.414 0.0103 -58R FAD CBK SINGLE n 1.329 0.0135 1.329 0.0135 -58R CBK CAT SINGLE n 1.515 0.0200 1.515 0.0200 -58R CAO CAQ SINGLE n 1.517 0.0183 1.517 0.0183 -58R C4 N3 DOUBLE y 1.338 0.0176 1.338 0.0176 -58R CAJ CBG SINGLE y 1.392 0.0100 1.392 0.0100 -58R C4 C5 SINGLE y 1.401 0.0200 1.401 0.0200 -58R C5 CAM SINGLE y 1.432 0.0110 1.432 0.0110 -58R C O DOUBLE n 1.229 0.0102 1.229 0.0102 -58R C4 SAX SINGLE y 1.695 0.0200 1.695 0.0200 -58R CBA CAM DOUBLE y 1.338 0.0151 1.338 0.0151 -58R CBG CBD DOUBLE y 1.412 0.0100 1.412 0.0100 -58R CBD CAL SINGLE y 1.429 0.0113 1.429 0.0113 -58R CBG N SINGLE y 1.408 0.0200 1.408 0.0200 -58R C NAB SINGLE n 1.323 0.0100 1.323 0.0100 -58R CA C SINGLE n 1.523 0.0100 1.523 0.0100 -58R CBA SAX SINGLE y 1.695 0.0200 1.695 0.0200 -58R CAT CBA SINGLE n 1.486 0.0100 1.486 0.0100 -58R CAL CBB DOUBLE y 1.417 0.0200 1.417 0.0200 -58R CBB N SINGLE y 1.371 0.0105 1.371 0.0105 -58R N CA SINGLE n 1.462 0.0102 1.462 0.0102 -58R CBB CAG SINGLE n 1.417 0.0100 1.417 0.0100 -58R CAG NAA TRIPLE n 1.149 0.0200 1.149 0.0200 -58R CAT H1 SINGLE n 1.089 0.0100 0.974 0.0100 -58R CAT H2 SINGLE n 1.089 0.0100 0.974 0.0100 -58R CAM H3 SINGLE n 1.082 0.0130 0.942 0.0149 -58R C2 H4 SINGLE n 1.082 0.0130 0.935 0.0100 -58R NAW H5 SINGLE n 1.016 0.0100 0.873 0.0200 -58R CBH H6 SINGLE n 1.089 0.0100 0.985 0.0100 -58R CAO H7 SINGLE n 1.089 0.0100 0.982 0.0100 -58R CAO H8 SINGLE n 1.089 0.0100 0.982 0.0100 -58R CAQ H9 SINGLE n 1.089 0.0100 0.973 0.0129 -58R CAQ H10 SINGLE n 1.089 0.0100 0.973 0.0129 -58R CAN H11 SINGLE n 1.089 0.0100 0.982 0.0100 -58R CAN H12 SINGLE n 1.089 0.0100 0.982 0.0100 -58R CAP H13 SINGLE n 1.089 0.0100 0.973 0.0129 -58R CAP H14 SINGLE n 1.089 0.0100 0.973 0.0129 -58R CAS H16 SINGLE n 1.089 0.0100 0.982 0.0103 -58R CAS H17 SINGLE n 1.089 0.0100 0.982 0.0103 -58R CAK H18 SINGLE n 1.082 0.0130 0.944 0.0100 -58R CAI H19 SINGLE n 1.082 0.0130 0.935 0.0103 -58R CAJ H20 SINGLE n 1.082 0.0130 0.938 0.0185 -58R CAL H21 SINGLE n 1.082 0.0130 0.942 0.0152 -58R CA H22 SINGLE n 1.089 0.0100 0.980 0.0115 -58R CA H23 SINGLE n 1.089 0.0100 0.980 0.0115 -58R NAB H24 SINGLE n 1.016 0.0100 0.884 0.0200 -58R NAB H25 SINGLE n 1.016 0.0100 0.884 0.0200 +58R CAN CAP SINGLE n 1.520 0.0101 1.520 0.0101 +58R CAP NBI SINGLE n 1.460 0.0100 1.460 0.0100 +58R CBH CAN SINGLE n 1.518 0.0127 1.518 0.0127 +58R NBI CAS SINGLE n 1.467 0.0103 1.467 0.0103 +58R CAS CAZ SINGLE n 1.505 0.0100 1.505 0.0100 +58R CAQ NBI SINGLE n 1.460 0.0100 1.460 0.0100 +58R CBK FAF SINGLE n 1.332 0.0100 1.332 0.0100 +58R CAZ CAI SINGLE y 1.402 0.0114 1.402 0.0114 +58R CAZ CAK DOUBLE y 1.386 0.0100 1.386 0.0100 +58R NAW CBH SINGLE n 1.458 0.0107 1.458 0.0107 +58R CBH CAO SINGLE n 1.518 0.0127 1.518 0.0127 +58R CAI CAJ DOUBLE y 1.377 0.0103 1.377 0.0103 +58R N1 C2 DOUBLE y 1.339 0.0100 1.339 0.0100 +58R C6 N1 SINGLE y 1.349 0.0100 1.349 0.0100 +58R CBK FAE SINGLE n 1.332 0.0100 1.332 0.0100 +58R N3 C2 SINGLE y 1.327 0.0100 1.327 0.0100 +58R C6 NAW SINGLE n 1.345 0.0188 1.345 0.0188 +58R CAK CBD SINGLE y 1.396 0.0137 1.396 0.0137 +58R C5 C6 DOUBLE y 1.420 0.0104 1.420 0.0104 +58R FAD CBK SINGLE n 1.332 0.0100 1.332 0.0100 +58R CBK CAT SINGLE n 1.496 0.0100 1.496 0.0100 +58R CAO CAQ SINGLE n 1.520 0.0101 1.520 0.0101 +58R C4 N3 DOUBLE y 1.348 0.0128 1.348 0.0128 +58R CAJ CBG SINGLE y 1.393 0.0100 1.393 0.0100 +58R C4 C5 SINGLE y 1.388 0.0127 1.388 0.0127 +58R C5 CAM SINGLE y 1.443 0.0200 1.443 0.0200 +58R C O DOUBLE n 1.234 0.0134 1.234 0.0134 +58R C4 SAX SINGLE y 1.723 0.0100 1.723 0.0100 +58R CBA CAM DOUBLE y 1.348 0.0100 1.348 0.0100 +58R CBG CBD DOUBLE y 1.410 0.0100 1.410 0.0100 +58R CBD CAL SINGLE y 1.427 0.0178 1.427 0.0178 +58R CBG N SINGLE y 1.390 0.0156 1.390 0.0156 +58R C NAB SINGLE n 1.323 0.0132 1.323 0.0132 +58R CA C SINGLE n 1.520 0.0100 1.520 0.0100 +58R CBA SAX SINGLE y 1.743 0.0100 1.743 0.0100 +58R CAT CBA SINGLE n 1.508 0.0173 1.508 0.0173 +58R CAL CBB DOUBLE y 1.376 0.0147 1.376 0.0147 +58R CBB N SINGLE y 1.383 0.0126 1.383 0.0126 +58R N CA SINGLE n 1.452 0.0100 1.452 0.0100 +58R CBB CAG SINGLE n 1.421 0.0100 1.421 0.0100 +58R CAG NAA TRIPLE n 1.141 0.0100 1.141 0.0100 +58R CAT H1 SINGLE n 1.092 0.0100 0.985 0.0142 +58R CAT H2 SINGLE n 1.092 0.0100 0.985 0.0142 +58R CAM H3 SINGLE n 1.085 0.0150 0.930 0.0100 +58R C2 H4 SINGLE n 1.085 0.0150 0.942 0.0105 +58R NAW H5 SINGLE n 1.013 0.0120 0.869 0.0200 +58R CBH H6 SINGLE n 1.092 0.0100 0.987 0.0100 +58R CAO H7 SINGLE n 1.092 0.0100 0.986 0.0100 +58R CAO H8 SINGLE n 1.092 0.0100 0.986 0.0100 +58R CAQ H9 SINGLE n 1.092 0.0100 0.973 0.0187 +58R CAQ H10 SINGLE n 1.092 0.0100 0.973 0.0187 +58R CAN H11 SINGLE n 1.092 0.0100 0.986 0.0100 +58R CAN H12 SINGLE n 1.092 0.0100 0.986 0.0100 +58R CAP H13 SINGLE n 1.092 0.0100 0.973 0.0187 +58R CAP H14 SINGLE n 1.092 0.0100 0.973 0.0187 +58R CAS H16 SINGLE n 1.092 0.0100 0.982 0.0141 +58R CAS H17 SINGLE n 1.092 0.0100 0.982 0.0141 +58R CAK H18 SINGLE n 1.085 0.0150 0.943 0.0100 +58R CAI H19 SINGLE n 1.085 0.0150 0.938 0.0104 +58R CAJ H20 SINGLE n 1.085 0.0150 0.947 0.0200 +58R CAL H21 SINGLE n 1.085 0.0150 0.939 0.0100 +58R CA H22 SINGLE n 1.092 0.0100 0.983 0.0101 +58R CA H23 SINGLE n 1.092 0.0100 0.983 0.0101 +58R NAB H24 SINGLE n 1.013 0.0120 0.887 0.0200 +58R NAB H25 SINGLE n 1.013 0.0120 0.887 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -164,121 +231,122 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -58R N3 C4 C5 122.412 2.68 -58R N3 C4 SAX 129.030 3.00 -58R C5 C4 SAX 108.558 3.00 -58R C6 C5 C4 118.440 1.50 -58R C6 C5 CAM 134.556 2.40 -58R C4 C5 CAM 107.004 1.50 -58R N1 C6 NAW 118.177 1.88 -58R N1 C6 C5 118.749 1.50 -58R NAW C6 C5 123.074 2.29 -58R C2 N1 C6 118.322 1.50 -58R C2 N3 C4 115.778 1.50 -58R FAF CBK FAE 107.197 1.50 -58R FAF CBK FAD 107.197 1.50 -58R FAF CBK CAT 111.267 1.50 -58R FAE CBK FAD 107.197 1.50 -58R FAE CBK CAT 111.267 1.50 -58R FAD CBK CAT 111.267 1.50 -58R CBK CAT CBA 113.284 1.50 -58R CBK CAT H1 109.072 1.50 -58R CBK CAT H2 109.072 1.50 -58R CBA CAT H1 108.883 1.50 -58R CBA CAT H2 108.883 1.50 -58R H1 CAT H2 107.724 1.50 -58R CAM CBA SAX 108.558 3.00 -58R CAM CBA CAT 131.297 2.41 -58R SAX CBA CAT 120.145 3.00 -58R C4 SAX CBA 108.558 3.00 -58R C5 CAM CBA 107.321 1.50 -58R C5 CAM H3 126.066 1.50 -58R CBA CAM H3 126.613 1.50 -58R N1 C2 N3 126.299 1.50 -58R N1 C2 H4 116.831 1.50 -58R N3 C2 H4 116.871 1.50 -58R CBH NAW C6 123.034 2.33 -58R CBH NAW H5 118.624 1.57 -58R C6 NAW H5 118.342 1.52 -58R CAN CBH NAW 111.209 2.04 -58R CAN CBH CAO 110.769 1.50 -58R CAN CBH H6 107.655 1.50 -58R NAW CBH CAO 111.209 2.04 -58R NAW CBH H6 108.206 1.50 -58R CAO CBH H6 107.655 1.50 -58R CBH CAO CAQ 110.795 1.50 -58R CBH CAO H7 109.341 1.50 -58R CBH CAO H8 109.341 1.50 -58R CAQ CAO H7 109.507 1.50 -58R CAQ CAO H8 109.507 1.50 -58R H7 CAO H8 108.048 1.50 -58R NBI CAQ CAO 111.032 1.50 -58R NBI CAQ H9 109.373 1.50 -58R NBI CAQ H10 109.373 1.50 -58R CAO CAQ H9 109.494 1.50 -58R CAO CAQ H10 109.494 1.50 -58R H9 CAQ H10 108.159 1.50 -58R CAP CAN CBH 110.795 1.50 -58R CAP CAN H11 109.507 1.50 -58R CAP CAN H12 109.507 1.50 -58R CBH CAN H11 109.341 1.50 -58R CBH CAN H12 109.341 1.50 -58R H11 CAN H12 108.048 1.50 -58R CAN CAP NBI 111.032 1.50 -58R CAN CAP H13 109.494 1.50 -58R CAN CAP H14 109.494 1.50 -58R NBI CAP H13 109.373 1.50 -58R NBI CAP H14 109.373 1.50 -58R H13 CAP H14 108.159 1.50 -58R CAP NBI CAS 110.624 1.50 -58R CAP NBI CAQ 109.879 1.50 -58R CAS NBI CAQ 110.624 1.50 -58R NBI CAS CAZ 113.178 1.54 -58R NBI CAS H16 108.958 1.50 -58R NBI CAS H17 108.958 1.50 -58R CAZ CAS H16 109.072 1.50 -58R CAZ CAS H17 109.072 1.50 -58R H16 CAS H17 107.841 1.50 -58R CAS CAZ CAI 120.238 1.50 -58R CAS CAZ CAK 120.161 1.50 -58R CAI CAZ CAK 119.602 1.50 -58R CAZ CAK CBD 119.484 1.50 -58R CAZ CAK H18 120.359 1.50 -58R CBD CAK H18 120.158 1.50 -58R CAZ CAI CAJ 122.017 1.50 -58R CAZ CAI H19 119.173 1.50 -58R CAJ CAI H19 118.810 1.50 -58R CAI CAJ CBG 117.319 1.50 -58R CAI CAJ H20 121.351 1.50 -58R CBG CAJ H20 121.330 1.50 -58R CAJ CBG CBD 122.172 1.50 -58R CAJ CBG N 130.370 1.50 -58R CBD CBG N 107.458 1.50 -58R CAK CBD CBG 119.407 1.50 -58R CAK CBD CAL 134.119 1.50 -58R CBG CBD CAL 106.474 1.50 -58R CBD CAL CBB 107.221 1.50 -58R CBD CAL H21 125.846 1.50 -58R CBB CAL H21 126.933 1.50 -58R CAL CBB N 109.130 2.05 -58R CAL CBB CAG 126.672 2.24 -58R N CBB CAG 124.198 1.50 -58R CBB CAG NAA 178.257 1.50 -58R CBG N CBB 107.594 1.50 -58R CBG N CA 125.430 2.73 -58R CBB N CA 124.795 3.00 -58R C CA N 112.772 1.96 -58R C CA H22 109.365 1.50 -58R C CA H23 109.365 1.50 -58R N CA H22 109.048 1.50 -58R N CA H23 109.048 1.50 -58R H22 CA H23 108.085 1.50 -58R O C NAB 122.989 1.50 -58R O C CA 121.872 1.50 -58R NAB C CA 115.139 1.97 -58R C NAB H24 119.958 1.85 -58R C NAB H25 119.958 1.85 -58R H24 NAB H25 120.084 2.38 +58R N3 C4 C5 124.014 1.50 +58R N3 C4 SAX 124.785 1.50 +58R C5 C4 SAX 111.201 1.50 +58R C6 C5 C4 117.880 3.00 +58R C6 C5 CAM 131.283 3.00 +58R C4 C5 CAM 110.837 1.50 +58R N1 C6 NAW 118.042 3.00 +58R N1 C6 C5 118.512 1.50 +58R NAW C6 C5 123.446 1.50 +58R C2 N1 C6 118.064 1.50 +58R C2 N3 C4 115.626 1.50 +58R FAF CBK FAE 106.564 1.50 +58R FAF CBK FAD 106.564 1.50 +58R FAF CBK CAT 112.529 1.50 +58R FAE CBK FAD 106.564 1.50 +58R FAE CBK CAT 112.529 1.50 +58R FAD CBK CAT 112.529 1.50 +58R CBK CAT CBA 113.837 3.00 +58R CBK CAT H1 108.886 1.50 +58R CBK CAT H2 108.886 1.50 +58R CBA CAT H1 108.766 1.50 +58R CBA CAT H2 108.766 1.50 +58R H1 CAT H2 107.743 1.50 +58R CAM CBA SAX 111.018 1.50 +58R CAM CBA CAT 128.850 1.68 +58R SAX CBA CAT 120.132 1.50 +58R C4 SAX CBA 95.594 1.50 +58R C5 CAM CBA 111.350 1.50 +58R C5 CAM H3 125.704 1.50 +58R CBA CAM H3 122.946 1.50 +58R N1 C2 N3 125.904 1.50 +58R N1 C2 H4 116.572 1.50 +58R N3 C2 H4 117.524 1.50 +58R CBH NAW C6 124.983 2.63 +58R CBH NAW H5 117.320 3.00 +58R C6 NAW H5 117.696 3.00 +58R CAN CBH NAW 110.857 3.00 +58R CAN CBH CAO 110.630 1.50 +58R CAN CBH H6 107.760 1.78 +58R NAW CBH CAO 110.857 3.00 +58R NAW CBH H6 108.403 1.50 +58R CAO CBH H6 107.760 1.78 +58R CBH CAO CAQ 110.411 1.50 +58R CBH CAO H7 109.327 1.50 +58R CBH CAO H8 109.327 1.50 +58R CAQ CAO H7 109.588 1.50 +58R CAQ CAO H8 109.588 1.50 +58R H7 CAO H8 108.077 1.50 +58R NBI CAQ CAO 110.962 1.50 +58R NBI CAQ H9 109.362 1.50 +58R NBI CAQ H10 109.362 1.50 +58R CAO CAQ H9 109.461 1.50 +58R CAO CAQ H10 109.461 1.50 +58R H9 CAQ H10 108.220 1.50 +58R CAP CAN CBH 110.411 1.50 +58R CAP CAN H11 109.588 1.50 +58R CAP CAN H12 109.588 1.50 +58R CBH CAN H11 109.327 1.50 +58R CBH CAN H12 109.327 1.50 +58R H11 CAN H12 108.077 1.50 +58R CAN CAP NBI 110.962 1.50 +58R CAN CAP H13 109.461 1.50 +58R CAN CAP H14 109.461 1.50 +58R NBI CAP H13 109.362 1.50 +58R NBI CAP H14 109.362 1.50 +58R H13 CAP H14 108.220 1.50 +58R CAP NBI CAS 110.531 1.50 +58R CAP NBI CAQ 109.985 1.50 +58R CAS NBI CAQ 110.531 1.50 +58R NBI CAS CAZ 113.238 2.34 +58R NBI CAS H16 108.907 1.50 +58R NBI CAS H17 108.907 1.50 +58R CAZ CAS H16 109.180 1.50 +58R CAZ CAS H17 109.180 1.50 +58R H16 CAS H17 107.874 3.00 +58R CAS CAZ CAI 120.342 1.75 +58R CAS CAZ CAK 120.330 2.17 +58R CAI CAZ CAK 119.328 1.50 +58R CAZ CAK CBD 119.681 1.50 +58R CAZ CAK H18 120.202 1.50 +58R CBD CAK H18 120.117 1.50 +58R CAZ CAI CAJ 122.140 1.50 +58R CAZ CAI H19 119.149 1.50 +58R CAJ CAI H19 118.710 1.50 +58R CAI CAJ CBG 117.696 1.50 +58R CAI CAJ H20 121.106 1.50 +58R CBG CAJ H20 121.198 1.50 +58R CAJ CBG CBD 122.280 1.50 +58R CAJ CBG N 129.055 1.50 +58R CBD CBG N 108.665 1.50 +58R CAK CBD CBG 118.874 1.50 +58R CAK CBD CAL 134.183 3.00 +58R CBG CBD CAL 106.943 1.50 +58R CBD CAL CBB 107.947 3.00 +58R CBD CAL H21 126.407 1.50 +58R CBB CAL H21 125.646 3.00 +58R CAL CBB N 108.162 1.50 +58R CAL CBB CAG 127.357 3.00 +58R N CBB CAG 124.481 2.96 +58R CBB CAG NAA 180.000 3.00 +58R CBG N CBB 108.284 1.50 +58R CBG N CA 124.412 2.89 +58R CBB N CA 127.304 3.00 +58R C CA N 111.675 1.87 +58R C CA H22 109.259 1.50 +58R C CA H23 109.259 1.50 +58R N CA H22 108.994 1.50 +58R N CA H23 108.994 1.50 +58R H22 CA H23 107.942 1.50 +58R O C NAB 123.000 1.50 +58R O C CA 121.452 3.00 +58R NAB C CA 115.548 3.00 +58R C NAB H24 119.894 3.00 +58R C NAB H25 119.894 3.00 +58R H24 NAB H25 120.211 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -289,42 +357,42 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -58R const_13 N3 C4 C5 C6 0.000 10.0 2 -58R const_64 N3 C4 SAX CBA 180.000 10.0 2 -58R const_sp2_sp2_1 C5 C4 N3 C2 0.000 5.0 2 -58R const_26 CAT CBA SAX C4 180.000 10.0 2 -58R const_22 C5 CAM CBA CAT 180.000 10.0 2 -58R sp2_sp3_8 C6 NAW CBH CAN 120.000 10.0 6 -58R sp3_sp3_47 CAQ CAO CBH NAW -60.000 10.0 3 -58R sp3_sp3_3 CAP CAN CBH NAW -60.000 10.0 3 -58R sp3_sp3_31 CBH CAO CAQ NBI 60.000 10.0 3 -58R sp3_sp3_26 CAO CAQ NBI CAS 60.000 10.0 3 -58R sp3_sp3_10 CBH CAN CAP NBI -60.000 10.0 3 -58R sp3_sp3_20 CAN CAP NBI CAS 180.000 10.0 3 -58R const_19 C6 C5 CAM CBA 180.000 10.0 2 -58R const_10 C4 C5 C6 NAW 180.000 10.0 2 -58R sp3_sp3_41 CAZ CAS NBI CAP -60.000 10.0 3 -58R sp2_sp3_2 CAI CAZ CAS NBI -90.000 10.0 6 -58R const_60 CBD CAK CAZ CAS 180.000 10.0 2 -58R const_28 CAJ CAI CAZ CAS 180.000 10.0 2 -58R const_43 CAZ CAK CBD CBG 0.000 10.0 2 -58R const_31 CAZ CAI CAJ CBG 0.000 10.0 2 -58R const_35 CAI CAJ CBG CBD 0.000 10.0 2 -58R const_39 CAK CBD CBG CAJ 0.000 10.0 2 -58R const_68 CAJ CBG N CA 0.000 10.0 2 -58R const_48 CBB CAL CBD CAK 180.000 10.0 2 -58R const_52 CBD CAL CBB CAG 180.000 10.0 2 -58R other_tor_1 NAA CAG CBB CAL 90.000 10.0 1 -58R const_58 CAG CBB N CA 0.000 10.0 2 -58R sp2_sp2_3 N1 C6 NAW CBH 0.000 5.0 2 -58R const_sp2_sp2_8 NAW C6 N1 C2 180.000 5.0 2 -58R sp2_sp3_26 CBG N CA C -90.000 10.0 6 -58R sp2_sp3_14 O C CA N 120.000 10.0 6 -58R sp2_sp2_7 O C NAB H24 0.000 5.0 2 -58R const_sp2_sp2_5 N3 C2 N1 C6 0.000 5.0 2 -58R const_sp2_sp2_3 N1 C2 N3 C4 0.000 5.0 2 -58R sp3_sp3_55 CBA CAT CBK FAF 180.000 10.0 3 -58R sp2_sp3_20 CAM CBA CAT CBK -90.000 10.0 6 +58R const_0 N3 C4 C5 C6 0.000 0.0 1 +58R const_1 N3 C4 SAX CBA 180.000 0.0 1 +58R const_2 C5 C4 N3 C2 0.000 0.0 1 +58R const_3 CAT CBA SAX C4 180.000 0.0 1 +58R const_4 C5 CAM CBA CAT 180.000 0.0 1 +58R sp2_sp3_1 C6 NAW CBH CAN 120.000 20.0 6 +58R sp3_sp3_1 CAQ CAO CBH NAW -60.000 10.0 3 +58R sp3_sp3_2 CAP CAN CBH NAW -60.000 10.0 3 +58R sp3_sp3_3 CBH CAO CAQ NBI 60.000 10.0 3 +58R sp3_sp3_4 CAO CAQ NBI CAS 60.000 10.0 3 +58R sp3_sp3_5 CBH CAN CAP NBI -60.000 10.0 3 +58R sp3_sp3_6 CAN CAP NBI CAS 180.000 10.0 3 +58R const_5 C6 C5 CAM CBA 180.000 0.0 1 +58R const_6 C4 C5 C6 NAW 180.000 0.0 1 +58R sp3_sp3_7 CAZ CAS NBI CAP -60.000 10.0 3 +58R sp2_sp3_2 CAI CAZ CAS NBI -90.000 20.0 6 +58R const_7 CBD CAK CAZ CAS 180.000 0.0 1 +58R const_8 CAJ CAI CAZ CAS 180.000 0.0 1 +58R const_9 CAZ CAK CBD CBG 0.000 0.0 1 +58R const_10 CAZ CAI CAJ CBG 0.000 0.0 1 +58R const_11 CAI CAJ CBG CBD 0.000 0.0 1 +58R const_12 CAK CBD CBG CAJ 0.000 0.0 1 +58R const_13 CAJ CBG N CA 0.000 0.0 1 +58R const_14 CBB CAL CBD CAK 180.000 0.0 1 +58R const_15 CBD CAL CBB CAG 180.000 0.0 1 +58R const_16 CAG CBB N CA 0.000 0.0 1 +58R sp2_sp2_1 N1 C6 NAW CBH 0.000 5.0 2 +58R const_17 NAW C6 N1 C2 180.000 0.0 1 +58R sp2_sp3_3 CBG N CA C -90.000 20.0 6 +58R sp2_sp3_4 O C CA N 120.000 20.0 6 +58R sp2_sp2_2 O C NAB H24 0.000 5.0 2 +58R const_18 N3 C2 N1 C6 0.000 0.0 1 +58R const_19 N1 C2 N3 C4 0.000 0.0 1 +58R sp3_sp3_8 CBA CAT CBK FAF 180.000 10.0 3 +58R sp2_sp3_5 CAM CBA CAT CBK -90.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -333,74 +401,123 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -58R chir_1 CBK FAF FAE FAD both -58R chir_2 CBH NAW CAN CAO both -58R chir_3 NBI CAS CAP CAQ both +58R chir_1 CBK FAF FAE FAD both +58R chir_2 CBH NAW CAN CAO both +58R chir_3 NBI CAS CAP CAQ both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -58R plan-1 C2 0.020 -58R plan-1 C4 0.020 -58R plan-1 C5 0.020 -58R plan-1 C6 0.020 -58R plan-1 CAM 0.020 -58R plan-1 CAT 0.020 -58R plan-1 CBA 0.020 -58R plan-1 H3 0.020 -58R plan-1 H4 0.020 -58R plan-1 N1 0.020 -58R plan-1 N3 0.020 -58R plan-1 NAW 0.020 -58R plan-1 SAX 0.020 -58R plan-2 CA 0.020 -58R plan-2 CAG 0.020 -58R plan-2 CAI 0.020 -58R plan-2 CAJ 0.020 -58R plan-2 CAK 0.020 -58R plan-2 CAL 0.020 -58R plan-2 CAS 0.020 -58R plan-2 CAZ 0.020 -58R plan-2 CBB 0.020 -58R plan-2 CBD 0.020 -58R plan-2 CBG 0.020 -58R plan-2 H18 0.020 -58R plan-2 H19 0.020 -58R plan-2 H20 0.020 -58R plan-2 H21 0.020 -58R plan-2 N 0.020 -58R plan-3 C6 0.020 -58R plan-3 CBH 0.020 -58R plan-3 H5 0.020 -58R plan-3 NAW 0.020 -58R plan-4 C 0.020 -58R plan-4 CA 0.020 -58R plan-4 NAB 0.020 -58R plan-4 O 0.020 -58R plan-5 C 0.020 -58R plan-5 H24 0.020 -58R plan-5 H25 0.020 -58R plan-5 NAB 0.020 +58R plan-1 C4 0.020 +58R plan-1 C5 0.020 +58R plan-1 C6 0.020 +58R plan-1 CAM 0.020 +58R plan-1 CAT 0.020 +58R plan-1 CBA 0.020 +58R plan-1 H3 0.020 +58R plan-1 N3 0.020 +58R plan-1 SAX 0.020 +58R plan-2 C2 0.020 +58R plan-2 C4 0.020 +58R plan-2 C5 0.020 +58R plan-2 C6 0.020 +58R plan-2 CAM 0.020 +58R plan-2 H4 0.020 +58R plan-2 N1 0.020 +58R plan-2 N3 0.020 +58R plan-2 NAW 0.020 +58R plan-2 SAX 0.020 +58R plan-3 CAI 0.020 +58R plan-3 CAJ 0.020 +58R plan-3 CAK 0.020 +58R plan-3 CAL 0.020 +58R plan-3 CAS 0.020 +58R plan-3 CAZ 0.020 +58R plan-3 CBD 0.020 +58R plan-3 CBG 0.020 +58R plan-3 H18 0.020 +58R plan-3 H19 0.020 +58R plan-3 H20 0.020 +58R plan-3 N 0.020 +58R plan-4 CA 0.020 +58R plan-4 CAG 0.020 +58R plan-4 CAJ 0.020 +58R plan-4 CAK 0.020 +58R plan-4 CAL 0.020 +58R plan-4 CBB 0.020 +58R plan-4 CBD 0.020 +58R plan-4 CBG 0.020 +58R plan-4 H21 0.020 +58R plan-4 N 0.020 +58R plan-5 C6 0.020 +58R plan-5 CBH 0.020 +58R plan-5 H5 0.020 +58R plan-5 NAW 0.020 +58R plan-6 C 0.020 +58R plan-6 CA 0.020 +58R plan-6 NAB 0.020 +58R plan-6 O 0.020 +58R plan-7 C 0.020 +58R plan-7 H24 0.020 +58R plan-7 H25 0.020 +58R plan-7 NAB 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +58R ring-1 C4 YES +58R ring-1 C5 YES +58R ring-1 CBA YES +58R ring-1 SAX YES +58R ring-1 CAM YES +58R ring-2 C4 YES +58R ring-2 C5 YES +58R ring-2 C6 YES +58R ring-2 N1 YES +58R ring-2 N3 YES +58R ring-2 C2 YES +58R ring-3 CBH NO +58R ring-3 CAO NO +58R ring-3 CAQ NO +58R ring-3 CAN NO +58R ring-3 CAP NO +58R ring-3 NBI NO +58R ring-4 CAZ YES +58R ring-4 CAK YES +58R ring-4 CAI YES +58R ring-4 CAJ YES +58R ring-4 CBG YES +58R ring-4 CBD YES +58R ring-5 CBG YES +58R ring-5 CBD YES +58R ring-5 CAL YES +58R ring-5 CBB YES +58R ring-5 N YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -58R SMILES ACDLabs 12.01 c12sc(CC(F)(F)F)cc1c(ncn2)NC3CCN(CC3)Cc4ccc5n(c(cc5c4)C#N)CC(=O)N -58R InChI InChI 1.03 InChI=1S/C25H24F3N7OS/c26-25(27,28)10-19-9-20-23(31-14-32-24(20)37-19)33-17-3-5-34(6-4-17)12-15-1-2-21-16(7-15)8-18(11-29)35(21)13-22(30)36/h1-2,7-9,14,17H,3-6,10,12-13H2,(H2,30,36)(H,31,32,33) -58R InChIKey InChI 1.03 QILXUBJKJXLPJR-UHFFFAOYSA-N -58R SMILES_CANONICAL CACTVS 3.385 NC(=O)Cn1c(cc2cc(CN3CCC(CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc12)C#N -58R SMILES CACTVS 3.385 NC(=O)Cn1c(cc2cc(CN3CCC(CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc12)C#N -58R SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc(n2CC(=O)N)C#N -58R SMILES "OpenEye OEToolkits" 1.9.2 c1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc(n2CC(=O)N)C#N +58R SMILES ACDLabs 12.01 "c12sc(CC(F)(F)F)cc1c(ncn2)NC3CCN(CC3)Cc4ccc5n(c(cc5c4)C#N)CC(=O)N" +58R InChI InChI 1.03 "InChI=1S/C25H24F3N7OS/c26-25(27,28)10-19-9-20-23(31-14-32-24(20)37-19)33-17-3-5-34(6-4-17)12-15-1-2-21-16(7-15)8-18(11-29)35(21)13-22(30)36/h1-2,7-9,14,17H,3-6,10,12-13H2,(H2,30,36)(H,31,32,33)" +58R InChIKey InChI 1.03 QILXUBJKJXLPJR-UHFFFAOYSA-N +58R SMILES_CANONICAL CACTVS 3.385 "NC(=O)Cn1c(cc2cc(CN3CCC(CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc12)C#N" +58R SMILES CACTVS 3.385 "NC(=O)Cn1c(cc2cc(CN3CCC(CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc12)C#N" +58R SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc(n2CC(=O)N)C#N" +58R SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc(n2CC(=O)N)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -58R acedrg 243 "dictionary generator" -58R acedrg_database 11 "data source" -58R rdkit 2017.03.2 "Chemoinformatics tool" -58R refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +58R acedrg 326 "dictionary generator" +58R acedrg_database 12 "data source" +58R rdkit 2023.03.3 "Chemoinformatics tool" +58R servalcat 0.4.120 'optimization tool' diff --git a/5/599.cif b/5/599.cif index 5d74e983e..3b347cef2 100644 --- a/5/599.cif +++ b/5/599.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,169 +7,244 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -599 599 2-[3-{4-chloro-3-[(4-chlorophenyl)ethynyl]phenyl}-1-(3-morpholin-4-ylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethanol NON-POLYMER 68 38 . -# +599 599 "2-[3-{4-chloro-3-[(4-chlorophenyl)ethynyl]phenyl}-1-(3-morpholin-4-ylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethanol" NON-POLYMER 68 38 . + data_comp_599 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -599 C1 C CH2 0 44.121 -19.062 41.707 -599 N2 N NT 0 43.505 -17.766 42.020 -599 C3 C CH2 0 44.509 -16.895 42.642 -599 C4 C CH2 0 45.694 -16.737 41.723 -599 O5 O O2 0 46.276 -17.993 41.391 -599 C6 C CH2 0 45.312 -18.861 40.805 -599 C13 C CH2 0 42.218 -17.845 42.738 -599 C14 C CH2 0 42.276 -18.461 44.130 -599 C15 C CH2 0 40.921 -18.532 44.808 -599 N16 N NR5 0 40.051 -19.555 44.231 -599 N21 N NRD5 0 39.032 -19.236 43.390 -599 C22 C CR5 0 38.430 -20.381 43.042 -599 C23 C CR56 0 39.078 -21.453 43.683 -599 C24 C CR56 0 40.087 -20.903 44.410 -599 C30 C CH2 0 41.036 -21.676 45.257 -599 C31 C CH2 0 40.959 -23.145 44.869 -599 N32 N NR6 0 39.560 -23.588 44.760 -599 C33 C CH2 0 38.828 -22.928 43.644 -599 C39 C CR6 0 37.264 -20.382 42.133 -599 C41 C CR16 0 36.330 -19.346 42.171 -599 C42 C CR16 0 35.226 -19.345 41.332 -599 C43 C CR6 0 35.032 -20.389 40.443 -599 C44 C CR6 0 35.956 -21.445 40.392 -599 C45 C CR16 0 37.064 -21.437 41.242 -599 C52 C CSP 0 35.766 -22.539 39.479 -599 C53 C CSP 0 35.599 -23.479 38.758 -599 C54 C CR6 0 35.342 -24.622 37.926 -599 C58 C CR16 0 36.209 -25.725 37.937 -599 C59 C CR16 0 35.960 -26.826 37.134 -599 C60 C CR6 0 34.842 -26.831 36.317 -599 C61 C CR16 0 33.967 -25.758 36.286 -599 C62 C CR16 0 34.217 -24.656 37.089 -599 C69 C C 0 38.941 -24.497 45.571 -599 C70 C CH2 0 39.626 -24.962 46.857 -599 O71 O OH1 0 38.736 -25.678 47.682 -599 O77 O O 0 37.818 -24.945 45.327 -599 CL81 CL CL 0 33.640 -20.366 39.400 -599 CL83 CL CL 0 34.528 -28.215 35.308 -599 H1 H H 0 44.410 -19.502 42.537 -599 H1A H H 0 43.463 -19.642 41.263 -599 H3 H H 0 44.805 -17.285 43.494 -599 H3A H H 0 44.113 -16.014 42.826 -599 H4 H H 0 46.368 -16.178 42.159 -599 H4A H H 0 45.410 -16.287 40.903 -599 H6 H H 0 45.013 -18.484 39.954 -599 H6A H H 0 45.729 -19.727 40.625 -599 H13 H H 0 41.596 -18.365 42.194 -599 H13A H H 0 41.855 -16.941 42.813 -599 H14 H H 0 42.881 -17.932 44.692 -599 H14A H H 0 42.644 -19.367 44.068 -599 H15 H H 0 40.482 -17.661 44.734 -599 H15A H H 0 41.050 -18.724 45.758 -599 H30 H H 0 40.806 -21.577 46.196 -599 H30A H H 0 41.942 -21.355 45.128 -599 H31 H H 0 41.447 -23.692 45.546 -599 H31A H H 0 41.409 -23.271 43.984 -599 H33 H H 0 39.138 -23.304 42.792 -599 H33A H H 0 37.867 -23.107 43.717 -599 H41 H H 0 36.451 -18.634 42.769 -599 H42 H H 0 34.610 -18.637 41.366 -599 H45 H H 0 37.677 -22.138 41.208 -599 H58 H H 0 36.966 -25.717 38.492 -599 H59 H H 0 36.547 -27.567 37.143 -599 H61 H H 0 33.209 -25.776 35.723 -599 H62 H H 0 33.627 -23.926 37.071 -599 H70 H H 0 39.968 -24.175 47.351 -599 H70A H H 0 40.398 -25.539 46.628 -599 HO71 H H 0 39.117 -25.860 48.417 +599 C1 C1 C CH2 0 -4.566 -3.050 -1.953 +599 N2 N2 N N30 0 -3.644 -3.171 -0.784 +599 C3 C3 C CH2 0 -3.788 -4.487 -0.097 +599 C4 C4 C CH2 0 -3.622 -5.654 -1.046 +599 O5 O5 O O2 0 -3.668 -5.275 -2.425 +599 C6 C6 C CH2 0 -4.717 -4.347 -2.716 +599 C13 C13 C CH2 0 -3.668 -2.015 0.141 +599 C14 C14 C CH2 0 -2.411 -1.146 0.105 +599 C15 C15 C CH2 0 -2.340 -0.077 -0.981 +599 N16 N16 N NH0 0 -1.418 1.008 -0.647 +599 N21 N21 N N20 0 -0.079 0.802 -0.748 +599 C22 C22 C CR5 0 0.521 1.957 -0.421 +599 C23 C23 C CR56 0 -0.472 2.891 -0.048 +599 C24 C24 C CR56 0 -1.678 2.272 -0.228 +599 C30 C30 C CH2 0 -3.019 2.889 0.027 +599 C31 C31 C CH2 0 -2.865 4.411 0.160 +599 N32 N32 N NH0 0 -1.703 4.753 1.011 +599 C33 C33 C CH2 0 -0.422 4.322 0.416 +599 C39 C39 C CR6 0 2.006 2.023 -0.409 +599 C41 C41 C CR16 0 2.681 3.226 -0.597 +599 C42 C42 C CR16 0 4.062 3.278 -0.612 +599 C43 C43 C CR6 0 4.797 2.117 -0.472 +599 C44 C44 C CR6 0 4.154 0.902 -0.313 +599 C45 C45 C CR16 0 2.769 0.858 -0.307 +599 C52 C52 C CSP 0 4.908 -0.310 -0.165 +599 C53 C53 C CSP 0 5.542 -1.316 -0.035 +599 C54 C54 C CR6 0 6.312 -2.517 0.127 +599 C58 C58 C CR16 0 7.703 -2.464 0.220 +599 C59 C59 C CR16 0 8.451 -3.624 0.378 +599 C60 C60 C CR6 0 7.802 -4.839 0.443 +599 C61 C61 C CR16 0 6.429 -4.925 0.355 +599 C62 C62 C CR16 0 5.685 -3.762 0.197 +599 C69 C69 C C 0 -1.720 5.443 2.196 +599 C70 C70 C CH2 0 -2.928 6.212 2.739 +599 O71 O71 O OH1 0 -3.835 5.317 3.338 +599 O77 O77 O O 0 -0.730 5.540 2.919 +599 CL81 CL81 CL CL 0 6.533 2.202 -0.498 +599 CL83 CL83 CL CL 0 8.737 -6.295 0.641 +599 H1 H1 H H 0 -5.453 -2.758 -1.648 +599 H1A H1A H H 0 -4.219 -2.362 -2.563 +599 H3 H3 H H 0 -4.670 -4.542 0.334 +599 H3A H3A H H 0 -3.109 -4.561 0.610 +599 H4 H4 H H 0 -4.330 -6.314 -0.870 +599 H4A H4A H H 0 -2.760 -6.087 -0.868 +599 H6 H6 H H 0 -4.707 -4.152 -3.677 +599 H6A H6A H H 0 -5.590 -4.753 -2.503 +599 H13 H13 H H 0 -3.782 -2.339 1.058 +599 H13A H13A H H 0 -4.444 -1.452 -0.058 +599 H14 H14 H H 0 -1.635 -1.741 0.001 +599 H14A H14A H H 0 -2.330 -0.703 0.978 +599 H15 H15 H H 0 -3.235 0.288 -1.138 +599 H15A H15A H H 0 -2.043 -0.497 -1.815 +599 H30 H30 H H 0 -3.401 2.521 0.851 +599 H30A H30A H H 0 -3.626 2.684 -0.713 +599 H31 H31 H H 0 -3.693 4.784 0.546 +599 H31A H31A H H 0 -2.749 4.810 -0.740 +599 H33 H33 H H 0 -0.208 4.902 -0.344 +599 H33A H33A H H 0 0.305 4.420 1.066 +599 H41 H41 H H 0 2.197 4.020 -0.694 +599 H42 H42 H H 0 4.501 4.101 -0.721 +599 H45 H45 H H 0 2.341 0.034 -0.185 +599 H58 H58 H H 0 8.140 -1.634 0.176 +599 H59 H59 H H 0 9.391 -3.581 0.440 +599 H61 H61 H H 0 6.000 -5.764 0.401 +599 H62 H62 H H 0 4.750 -3.816 0.136 +599 H70 H70 H H 0 -3.377 6.700 2.003 +599 H70A H70A H H 0 -2.630 6.879 3.407 +599 HO71 HO71 H H 0 -4.494 5.747 3.644 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +599 C1 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +599 N2 N[6](C[6]C[6]HH)2(CCHH){1|O<2>,4|H<1>} +599 C3 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +599 C4 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +599 O5 O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +599 C6 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +599 C13 C(N[6]C[6]2)(CCHH)(H)2 +599 C14 C(CN[5a]HH)(CN[6]HH)(H)2 +599 C15 C(N[5a]C[5a,6]N[5a])(CCHH)(H)2 +599 N16 N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a])(CCHH){1|C<3>,2|C<4>,2|H<1>} +599 N21 N[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C){2|C<3>,2|C<4>} +599 C22 C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,2|C<3>,2|C<4>,4|H<1>} +599 C23 C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[6a]N[5a])(C[6]N[6]HH){2|C<4>,2|H<1>,3|C<3>} +599 C24 C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a]C)(C[6]C[6]HH){1|C<3>,1|N<3>,4|H<1>} +599 C30 C[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]HH)(H)2{1|N<2>,2|C<3>,2|C<4>} +599 C31 C[6](C[6]C[5a,6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|N<3>,2|H<1>} +599 N32 N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CCO){2|C<3>,2|H<1>} +599 C33 C[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,1|N<2>,1|N<3>,2|H<1>} +599 C39 C[6a](C[5a]C[5a,6]N[5a])(C[6a]C[6a]H)2{1|C<2>,1|C<4>,1|H<1>,1|N<3>,2|C<3>} +599 C41 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>} +599 C42 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<2>,2|C<3>} +599 C43 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(Cl){1|C<3>,2|H<1>} +599 C44 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC){1|H<1>,2|C<3>} +599 C45 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>} +599 C52 C(C[6a]C[6a]2)(CC[6a]) +599 C53 C(C[6a]C[6a]2)(CC[6a]) +599 C54 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +599 C58 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|H<1>} +599 C59 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +599 C60 C[6a](C[6a]C[6a]H)2(Cl){1|C<3>,2|H<1>} +599 C61 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +599 C62 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|H<1>} +599 C69 C(N[6]C[6]2)(CHHO)(O) +599 C70 C(CN[6]O)(OH)(H)2 +599 O71 O(CCHH)(H) +599 O77 O(CN[6]C) +599 CL81 Cl(C[6a]C[6a]2) +599 CL83 Cl(C[6a]C[6a]2) +599 H1 H(C[6]C[6]N[6]H) +599 H1A H(C[6]C[6]N[6]H) +599 H3 H(C[6]C[6]N[6]H) +599 H3A H(C[6]C[6]N[6]H) +599 H4 H(C[6]C[6]O[6]H) +599 H4A H(C[6]C[6]O[6]H) +599 H6 H(C[6]C[6]O[6]H) +599 H6A H(C[6]C[6]O[6]H) +599 H13 H(CN[6]CH) +599 H13A H(CN[6]CH) +599 H14 H(CCCH) +599 H14A H(CCCH) +599 H15 H(CN[5a]CH) +599 H15A H(CN[5a]CH) +599 H30 H(C[6]C[5a,6]C[6]H) +599 H30A H(C[6]C[5a,6]C[6]H) +599 H31 H(C[6]C[6]N[6]H) +599 H31A H(C[6]C[6]N[6]H) +599 H33 H(C[6]C[5a,6]N[6]H) +599 H33A H(C[6]C[5a,6]N[6]H) +599 H41 H(C[6a]C[6a]2) +599 H42 H(C[6a]C[6a]2) +599 H45 H(C[6a]C[6a]2) +599 H58 H(C[6a]C[6a]2) +599 H59 H(C[6a]C[6a]2) +599 H61 H(C[6a]C[6a]2) +599 H62 H(C[6a]C[6a]2) +599 H70 H(CCHO) +599 H70A H(CCHO) +599 HO71 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -599 C1 C6 SINGLE n 1.506 0.0100 1.506 0.0100 -599 C1 N2 SINGLE n 1.464 0.0116 1.464 0.0116 -599 N2 C13 SINGLE n 1.470 0.0112 1.470 0.0112 -599 N2 C3 SINGLE n 1.464 0.0116 1.464 0.0116 -599 C3 C4 SINGLE n 1.506 0.0100 1.506 0.0100 -599 C4 O5 SINGLE n 1.420 0.0100 1.420 0.0100 -599 O5 C6 SINGLE n 1.420 0.0100 1.420 0.0100 -599 C13 C14 SINGLE n 1.520 0.0116 1.520 0.0116 -599 C14 C15 SINGLE n 1.517 0.0147 1.517 0.0147 -599 C15 N16 SINGLE n 1.460 0.0100 1.460 0.0100 -599 N16 N21 SINGLE y 1.355 0.0102 1.355 0.0102 -599 N16 C24 SINGLE y 1.357 0.0100 1.357 0.0100 -599 N21 C22 DOUBLE y 1.339 0.0100 1.339 0.0100 -599 C22 C39 SINGLE n 1.476 0.0100 1.476 0.0100 -599 C22 C23 SINGLE y 1.411 0.0100 1.411 0.0100 -599 C23 C33 SINGLE n 1.491 0.0152 1.491 0.0152 -599 C23 C24 DOUBLE y 1.361 0.0105 1.361 0.0105 -599 C24 C30 SINGLE n 1.487 0.0100 1.487 0.0100 -599 C30 C31 SINGLE n 1.513 0.0149 1.513 0.0149 -599 C31 N32 SINGLE n 1.464 0.0100 1.464 0.0100 -599 N32 C33 SINGLE n 1.471 0.0165 1.471 0.0165 -599 N32 C69 SINGLE n 1.356 0.0100 1.356 0.0100 -599 C39 C45 SINGLE y 1.391 0.0100 1.391 0.0100 -599 C39 C41 DOUBLE y 1.390 0.0100 1.390 0.0100 -599 C41 C42 SINGLE y 1.382 0.0100 1.382 0.0100 -599 C42 C43 DOUBLE y 1.380 0.0128 1.380 0.0128 -599 C43 CL81 SINGLE n 1.739 0.0102 1.739 0.0102 -599 C43 C44 SINGLE y 1.397 0.0142 1.397 0.0142 -599 C44 C52 SINGLE n 1.437 0.0100 1.437 0.0100 -599 C44 C45 DOUBLE y 1.394 0.0100 1.394 0.0100 -599 C52 C53 TRIPLE n 1.196 0.0181 1.196 0.0181 -599 C53 C54 SINGLE n 1.437 0.0100 1.437 0.0100 -599 C54 C62 SINGLE y 1.399 0.0100 1.399 0.0100 -599 C54 C58 DOUBLE y 1.399 0.0100 1.399 0.0100 -599 C58 C59 SINGLE y 1.382 0.0100 1.382 0.0100 -599 C59 C60 DOUBLE y 1.373 0.0196 1.373 0.0196 -599 C60 CL83 SINGLE n 1.741 0.0100 1.741 0.0100 -599 C60 C61 SINGLE y 1.373 0.0196 1.373 0.0196 -599 C61 C62 DOUBLE y 1.382 0.0100 1.382 0.0100 -599 C69 O77 DOUBLE n 1.232 0.0100 1.232 0.0100 -599 C69 C70 SINGLE n 1.524 0.0126 1.524 0.0126 -599 C70 O71 SINGLE n 1.408 0.0100 1.408 0.0100 -599 C1 H1 SINGLE n 1.089 0.0100 0.983 0.0103 -599 C1 H1A SINGLE n 1.089 0.0100 0.983 0.0103 -599 C3 H3 SINGLE n 1.089 0.0100 0.983 0.0103 -599 C3 H3A SINGLE n 1.089 0.0100 0.983 0.0103 -599 C4 H4 SINGLE n 1.089 0.0100 0.978 0.0127 -599 C4 H4A SINGLE n 1.089 0.0100 0.978 0.0127 -599 C6 H6 SINGLE n 1.089 0.0100 0.978 0.0127 -599 C6 H6A SINGLE n 1.089 0.0100 0.978 0.0127 -599 C13 H13 SINGLE n 1.089 0.0100 0.977 0.0152 -599 C13 H13A SINGLE n 1.089 0.0100 0.977 0.0152 -599 C14 H14 SINGLE n 1.089 0.0100 0.981 0.0160 -599 C14 H14A SINGLE n 1.089 0.0100 0.981 0.0160 -599 C15 H15 SINGLE n 1.089 0.0100 0.978 0.0180 -599 C15 H15A SINGLE n 1.089 0.0100 0.978 0.0180 -599 C30 H30 SINGLE n 1.089 0.0100 0.971 0.0200 -599 C30 H30A SINGLE n 1.089 0.0100 0.971 0.0200 -599 C31 H31 SINGLE n 1.089 0.0100 1.001 0.0164 -599 C31 H31A SINGLE n 1.089 0.0100 1.001 0.0164 -599 C33 H33 SINGLE n 1.089 0.0100 0.981 0.0136 -599 C33 H33A SINGLE n 1.089 0.0100 0.981 0.0136 -599 C41 H41 SINGLE n 1.082 0.0130 0.937 0.0116 -599 C42 H42 SINGLE n 1.082 0.0130 0.939 0.0155 -599 C45 H45 SINGLE n 1.082 0.0130 0.932 0.0100 -599 C58 H58 SINGLE n 1.082 0.0130 0.939 0.0176 -599 C59 H59 SINGLE n 1.082 0.0130 0.945 0.0100 -599 C61 H61 SINGLE n 1.082 0.0130 0.945 0.0100 -599 C62 H62 SINGLE n 1.082 0.0130 0.939 0.0176 -599 C70 H70 SINGLE n 1.089 0.0100 0.990 0.0100 -599 C70 H70A SINGLE n 1.089 0.0100 0.990 0.0100 -599 O71 HO71 SINGLE n 0.970 0.0120 0.848 0.0200 +599 C1 C6 SINGLE n 1.506 0.0113 1.506 0.0113 +599 C1 N2 SINGLE n 1.465 0.0136 1.465 0.0136 +599 N2 C13 SINGLE n 1.467 0.0100 1.467 0.0100 +599 N2 C3 SINGLE n 1.465 0.0136 1.465 0.0136 +599 C3 C4 SINGLE n 1.506 0.0113 1.506 0.0113 +599 C4 O5 SINGLE n 1.420 0.0130 1.420 0.0130 +599 O5 C6 SINGLE n 1.420 0.0130 1.420 0.0130 +599 C13 C14 SINGLE n 1.523 0.0144 1.523 0.0144 +599 C14 C15 SINGLE n 1.522 0.0100 1.522 0.0100 +599 C15 N16 SINGLE n 1.458 0.0117 1.458 0.0117 +599 N16 N21 SINGLE y 1.358 0.0146 1.358 0.0146 +599 N16 C24 SINGLE y 1.352 0.0100 1.352 0.0100 +599 N21 C22 DOUBLE y 1.340 0.0100 1.340 0.0100 +599 C22 C39 SINGLE n 1.477 0.0100 1.477 0.0100 +599 C22 C23 SINGLE y 1.399 0.0168 1.399 0.0168 +599 C23 C33 SINGLE n 1.499 0.0100 1.499 0.0100 +599 C23 C24 DOUBLE y 1.360 0.0164 1.360 0.0164 +599 C24 C30 SINGLE n 1.494 0.0100 1.494 0.0100 +599 C30 C31 SINGLE n 1.533 0.0100 1.533 0.0100 +599 C31 N32 SINGLE n 1.470 0.0100 1.470 0.0100 +599 N32 C33 SINGLE n 1.465 0.0100 1.465 0.0100 +599 N32 C69 SINGLE n 1.355 0.0100 1.355 0.0100 +599 C39 C45 SINGLE y 1.392 0.0104 1.392 0.0104 +599 C39 C41 DOUBLE y 1.389 0.0100 1.389 0.0100 +599 C41 C42 SINGLE y 1.382 0.0100 1.382 0.0100 +599 C42 C43 DOUBLE y 1.383 0.0100 1.383 0.0100 +599 C43 CL81 SINGLE n 1.738 0.0105 1.738 0.0105 +599 C43 C44 SINGLE y 1.388 0.0172 1.388 0.0172 +599 C44 C52 SINGLE n 1.435 0.0106 1.435 0.0106 +599 C44 C45 DOUBLE y 1.386 0.0100 1.386 0.0100 +599 C52 C53 TRIPLE n 1.196 0.0158 1.196 0.0158 +599 C53 C54 SINGLE n 1.436 0.0111 1.436 0.0111 +599 C54 C62 SINGLE y 1.395 0.0100 1.395 0.0100 +599 C54 C58 DOUBLE y 1.395 0.0100 1.395 0.0100 +599 C58 C59 SINGLE y 1.390 0.0159 1.390 0.0159 +599 C59 C60 DOUBLE y 1.379 0.0113 1.379 0.0113 +599 C60 CL83 SINGLE n 1.741 0.0126 1.741 0.0126 +599 C60 C61 SINGLE y 1.379 0.0113 1.379 0.0113 +599 C61 C62 DOUBLE y 1.390 0.0159 1.390 0.0159 +599 C69 O77 DOUBLE n 1.227 0.0100 1.227 0.0100 +599 C69 C70 SINGLE n 1.524 0.0115 1.524 0.0115 +599 C70 O71 SINGLE n 1.408 0.0100 1.408 0.0100 +599 C1 H1 SINGLE n 1.092 0.0100 0.982 0.0103 +599 C1 H1A SINGLE n 1.092 0.0100 0.982 0.0103 +599 C3 H3 SINGLE n 1.092 0.0100 0.982 0.0103 +599 C3 H3A SINGLE n 1.092 0.0100 0.982 0.0103 +599 C4 H4 SINGLE n 1.092 0.0100 0.981 0.0188 +599 C4 H4A SINGLE n 1.092 0.0100 0.981 0.0188 +599 C6 H6 SINGLE n 1.092 0.0100 0.981 0.0188 +599 C6 H6A SINGLE n 1.092 0.0100 0.981 0.0188 +599 C13 H13 SINGLE n 1.092 0.0100 0.978 0.0107 +599 C13 H13A SINGLE n 1.092 0.0100 0.978 0.0107 +599 C14 H14 SINGLE n 1.092 0.0100 0.983 0.0100 +599 C14 H14A SINGLE n 1.092 0.0100 0.983 0.0100 +599 C15 H15 SINGLE n 1.092 0.0100 0.979 0.0105 +599 C15 H15A SINGLE n 1.092 0.0100 0.979 0.0105 +599 C30 H30 SINGLE n 1.092 0.0100 0.980 0.0117 +599 C30 H30A SINGLE n 1.092 0.0100 0.980 0.0117 +599 C31 H31 SINGLE n 1.092 0.0100 0.990 0.0173 +599 C31 H31A SINGLE n 1.092 0.0100 0.990 0.0173 +599 C33 H33 SINGLE n 1.092 0.0100 0.980 0.0114 +599 C33 H33A SINGLE n 1.092 0.0100 0.980 0.0114 +599 C41 H41 SINGLE n 1.085 0.0150 0.937 0.0116 +599 C42 H42 SINGLE n 1.085 0.0150 0.939 0.0161 +599 C45 H45 SINGLE n 1.085 0.0150 0.937 0.0100 +599 C58 H58 SINGLE n 1.085 0.0150 0.939 0.0167 +599 C59 H59 SINGLE n 1.085 0.0150 0.943 0.0100 +599 C61 H61 SINGLE n 1.085 0.0150 0.943 0.0100 +599 C62 H62 SINGLE n 1.085 0.0150 0.939 0.0167 +599 C70 H70 SINGLE n 1.092 0.0100 0.990 0.0100 +599 C70 H70A SINGLE n 1.092 0.0100 0.990 0.0100 +599 O71 HO71 SINGLE n 0.972 0.0180 0.844 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -178,134 +252,135 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -599 C6 C1 N2 110.272 1.50 -599 C6 C1 H1 109.668 1.50 -599 C6 C1 H1A 109.668 1.50 -599 N2 C1 H1 109.589 1.50 -599 N2 C1 H1A 109.589 1.50 -599 H1 C1 H1A 108.316 1.50 -599 C1 N2 C13 111.528 2.60 -599 C1 N2 C3 108.582 1.50 -599 C13 N2 C3 111.528 2.60 -599 N2 C3 C4 110.272 1.50 -599 N2 C3 H3 109.589 1.50 -599 N2 C3 H3A 109.589 1.50 -599 C4 C3 H3 109.668 1.50 -599 C4 C3 H3A 109.668 1.50 -599 H3 C3 H3A 108.316 1.50 -599 C3 C4 O5 111.652 1.50 -599 C3 C4 H4 109.301 1.50 -599 C3 C4 H4A 109.301 1.50 -599 O5 C4 H4 109.195 1.50 -599 O5 C4 H4A 109.195 1.50 -599 H4 C4 H4A 108.175 1.50 -599 C4 O5 C6 109.829 1.50 -599 C1 C6 O5 111.652 1.50 -599 C1 C6 H6 109.301 1.50 -599 C1 C6 H6A 109.301 1.50 -599 O5 C6 H6 109.195 1.50 -599 O5 C6 H6A 109.195 1.50 -599 H6 C6 H6A 108.175 1.50 -599 N2 C13 C14 113.885 1.66 -599 N2 C13 H13 108.728 1.50 -599 N2 C13 H13A 108.728 1.50 -599 C14 C13 H13 109.078 1.50 -599 C14 C13 H13A 109.078 1.50 -599 H13 C13 H13A 107.831 1.50 -599 C13 C14 C15 113.440 2.25 -599 C13 C14 H14 109.057 1.50 -599 C13 C14 H14A 109.057 1.50 -599 C15 C14 H14 108.995 1.50 -599 C15 C14 H14A 108.995 1.50 -599 H14 C14 H14A 107.715 1.50 -599 C14 C15 N16 112.560 1.50 -599 C14 C15 H15 109.073 1.50 -599 C14 C15 H15A 109.073 1.50 -599 N16 C15 H15 109.127 1.50 -599 N16 C15 H15A 109.127 1.50 -599 H15 C15 H15A 107.991 1.50 -599 C15 N16 N21 122.294 1.60 -599 C15 N16 C24 129.285 1.82 -599 N21 N16 C24 108.420 1.50 -599 N16 N21 C22 106.288 1.50 -599 N21 C22 C39 120.087 1.50 -599 N21 C22 C23 110.102 1.50 -599 C39 C22 C23 129.811 1.50 -599 C22 C23 C33 130.251 2.34 -599 C22 C23 C24 107.271 1.55 -599 C33 C23 C24 122.478 1.52 -599 N16 C24 C23 107.918 1.96 -599 N16 C24 C30 126.655 1.77 -599 C23 C24 C30 125.427 1.68 -599 C24 C30 C31 107.976 1.50 -599 C24 C30 H30 110.082 1.50 -599 C24 C30 H30A 110.082 1.50 -599 C31 C30 H30 109.298 1.50 -599 C31 C30 H30A 109.298 1.50 -599 H30 C30 H30A 108.255 1.50 -599 C30 C31 N32 110.295 1.50 -599 C30 C31 H31 109.548 1.50 -599 C30 C31 H31A 109.548 1.50 -599 N32 C31 H31 109.531 1.50 -599 N32 C31 H31A 109.531 1.50 -599 H31 C31 H31A 108.732 1.61 -599 C31 N32 C33 114.772 1.50 -599 C31 N32 C69 122.769 3.00 -599 C33 N32 C69 122.459 2.86 -599 C23 C33 N32 108.722 1.50 -599 C23 C33 H33 110.691 1.50 -599 C23 C33 H33A 110.691 1.50 -599 N32 C33 H33 109.353 1.50 -599 N32 C33 H33A 109.353 1.50 -599 H33 C33 H33A 108.071 1.50 -599 C22 C39 C45 120.505 1.50 -599 C22 C39 C41 120.452 1.50 -599 C45 C39 C41 119.043 1.50 -599 C39 C41 C42 120.698 1.50 -599 C39 C41 H41 119.729 1.50 -599 C42 C41 H41 119.573 1.50 -599 C41 C42 C43 119.607 1.50 -599 C41 C42 H42 120.280 1.50 -599 C43 C42 H42 120.114 1.50 -599 C42 C43 CL81 119.268 1.50 -599 C42 C43 C44 120.219 1.50 -599 CL81 C43 C44 120.513 1.50 -599 C43 C44 C52 119.925 1.50 -599 C43 C44 C45 120.148 1.50 -599 C52 C44 C45 119.926 1.50 -599 C39 C45 C44 120.285 1.50 -599 C39 C45 H45 119.774 1.50 -599 C44 C45 H45 119.941 1.50 -599 C44 C52 C53 180.000 3.00 -599 C52 C53 C54 177.489 1.61 -599 C53 C54 C62 120.635 1.50 -599 C53 C54 C58 120.635 1.50 -599 C62 C54 C58 118.730 1.50 -599 C54 C58 C59 120.543 1.50 -599 C54 C58 H58 119.843 1.50 -599 C59 C58 H58 119.614 1.50 -599 C58 C59 C60 119.321 1.50 -599 C58 C59 H59 120.367 1.50 -599 C60 C59 H59 120.312 1.50 -599 C59 C60 CL83 119.229 1.50 -599 C59 C60 C61 121.542 1.50 -599 CL83 C60 C61 119.229 1.50 -599 C60 C61 C62 119.321 1.50 -599 C60 C61 H61 120.312 1.50 -599 C62 C61 H61 120.367 1.50 -599 C54 C62 C61 120.543 1.50 -599 C54 C62 H62 119.843 1.50 -599 C61 C62 H62 119.614 1.50 -599 N32 C69 O77 122.851 1.50 -599 N32 C69 C70 118.170 2.03 -599 O77 C69 C70 118.979 1.50 -599 C69 C70 O71 110.513 1.80 -599 C69 C70 H70 109.539 1.50 -599 C69 C70 H70A 109.539 1.50 -599 O71 C70 H70 109.555 1.50 -599 O71 C70 H70A 109.555 1.50 -599 H70 C70 H70A 108.089 1.50 -599 C70 O71 HO71 109.469 1.50 +599 C6 C1 N2 110.238 1.50 +599 C6 C1 H1 109.683 1.50 +599 C6 C1 H1A 109.683 1.50 +599 N2 C1 H1 109.603 1.50 +599 N2 C1 H1A 109.603 1.50 +599 H1 C1 H1A 108.330 1.71 +599 C1 N2 C13 111.320 3.00 +599 C1 N2 C3 108.709 1.50 +599 C13 N2 C3 111.320 3.00 +599 N2 C3 C4 110.238 1.50 +599 N2 C3 H3 109.603 1.50 +599 N2 C3 H3A 109.603 1.50 +599 C4 C3 H3 109.683 1.50 +599 C4 C3 H3A 109.683 1.50 +599 H3 C3 H3A 108.330 1.71 +599 C3 C4 O5 111.608 1.50 +599 C3 C4 H4 109.319 1.50 +599 C3 C4 H4A 109.319 1.50 +599 O5 C4 H4 109.192 1.50 +599 O5 C4 H4A 109.192 1.50 +599 H4 C4 H4A 108.237 1.54 +599 C4 O5 C6 109.840 1.50 +599 C1 C6 O5 111.608 1.50 +599 C1 C6 H6 109.319 1.50 +599 C1 C6 H6A 109.319 1.50 +599 O5 C6 H6 109.192 1.50 +599 O5 C6 H6A 109.192 1.50 +599 H6 C6 H6A 108.237 1.54 +599 N2 C13 C14 113.460 2.50 +599 N2 C13 H13 108.786 1.50 +599 N2 C13 H13A 108.786 1.50 +599 C14 C13 H13 108.960 1.50 +599 C14 C13 H13A 108.960 1.50 +599 H13 C13 H13A 107.914 1.50 +599 C13 C14 C15 113.912 3.00 +599 C13 C14 H14 111.019 3.00 +599 C13 C14 H14A 111.019 3.00 +599 C15 C14 H14 108.998 1.50 +599 C15 C14 H14A 108.998 1.50 +599 H14 C14 H14A 108.301 1.50 +599 C14 C15 N16 112.423 1.57 +599 C14 C15 H15 109.107 1.50 +599 C14 C15 H15A 109.107 1.50 +599 N16 C15 H15 109.148 1.50 +599 N16 C15 H15A 109.148 1.50 +599 H15 C15 H15A 107.982 1.50 +599 C15 N16 N21 121.166 1.50 +599 C15 N16 C24 128.054 2.96 +599 N21 N16 C24 110.779 1.50 +599 N16 N21 C22 105.277 1.50 +599 N21 C22 C39 119.825 1.50 +599 N21 C22 C23 109.666 1.50 +599 C39 C22 C23 130.508 1.50 +599 C22 C23 C33 131.609 3.00 +599 C22 C23 C24 107.566 3.00 +599 C33 C23 C24 120.825 1.50 +599 N16 C24 C23 106.711 1.50 +599 N16 C24 C30 127.291 1.50 +599 C23 C24 C30 125.998 1.50 +599 C24 C30 C31 107.632 1.50 +599 C24 C30 H30 109.770 1.50 +599 C24 C30 H30A 109.770 1.50 +599 C31 C30 H30 109.846 1.65 +599 C31 C30 H30A 109.846 1.65 +599 H30 C30 H30A 108.416 1.50 +599 C30 C31 N32 110.868 1.50 +599 C30 C31 H31 109.776 1.50 +599 C30 C31 H31A 109.776 1.50 +599 N32 C31 H31 109.643 1.50 +599 N32 C31 H31A 109.643 1.50 +599 H31 C31 H31A 108.268 1.50 +599 C31 N32 C33 114.808 1.50 +599 C31 N32 C69 124.424 3.00 +599 C33 N32 C69 120.768 1.50 +599 C23 C33 N32 109.431 1.50 +599 C23 C33 H33 109.958 1.50 +599 C23 C33 H33A 109.958 1.50 +599 N32 C33 H33 109.729 1.50 +599 N32 C33 H33A 109.729 1.50 +599 H33 C33 H33A 107.866 1.50 +599 C22 C39 C45 120.521 1.50 +599 C22 C39 C41 120.495 1.50 +599 C45 C39 C41 118.984 1.50 +599 C39 C41 C42 120.730 1.50 +599 C39 C41 H41 119.711 1.50 +599 C42 C41 H41 119.559 1.50 +599 C41 C42 C43 119.603 1.50 +599 C41 C42 H42 120.283 1.50 +599 C43 C42 H42 120.113 1.50 +599 C42 C43 CL81 119.230 1.50 +599 C42 C43 C44 120.194 1.61 +599 CL81 C43 C44 120.576 1.50 +599 C43 C44 C52 120.677 1.50 +599 C43 C44 C45 119.462 1.50 +599 C52 C44 C45 119.860 1.67 +599 C39 C45 C44 121.027 1.50 +599 C39 C45 H45 119.390 1.50 +599 C44 C45 H45 119.583 1.50 +599 C44 C52 C53 180.000 3.00 +599 C52 C53 C54 180.000 3.00 +599 C53 C54 C62 120.678 1.50 +599 C53 C54 C58 120.678 1.50 +599 C62 C54 C58 118.644 1.50 +599 C54 C58 C59 120.823 1.50 +599 C54 C58 H58 119.699 1.50 +599 C59 C58 H58 119.478 1.50 +599 C58 C59 C60 119.170 1.50 +599 C58 C59 H59 120.427 1.50 +599 C60 C59 H59 120.403 1.50 +599 C59 C60 CL83 119.315 1.50 +599 C59 C60 C61 121.371 1.50 +599 CL83 C60 C61 119.315 1.50 +599 C60 C61 C62 119.170 1.50 +599 C60 C61 H61 120.403 1.50 +599 C62 C61 H61 120.427 1.50 +599 C54 C62 C61 120.823 1.50 +599 C54 C62 H62 119.699 1.50 +599 C61 C62 H62 119.478 1.50 +599 N32 C69 O77 122.867 1.57 +599 N32 C69 C70 117.892 3.00 +599 O77 C69 C70 119.241 2.16 +599 C69 C70 O71 110.023 3.00 +599 C69 C70 H70 109.648 1.50 +599 C69 C70 H70A 109.648 1.50 +599 O71 C70 H70 109.661 1.50 +599 O71 C70 H70A 109.661 1.50 +599 H70 C70 H70A 108.089 1.50 +599 C70 O71 HO71 109.470 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -316,45 +391,43 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -599 sp3_sp3_41 C6 C1 N2 C13 -60.000 10.0 3 -599 sp3_sp3_1 N2 C1 C6 O5 60.000 10.0 3 -599 const_sp2_sp2_4 C39 C22 N21 N16 180.000 5.0 2 -599 const_sp2_sp2_6 N21 C22 C23 C33 180.000 5.0 2 -599 sp2_sp2_3 N21 C22 C39 C45 0.000 5.0 2 -599 const_sp2_sp2_9 C22 C23 C24 N16 0.000 5.0 2 -599 sp2_sp3_4 C22 C23 C33 N32 180.000 10.0 6 -599 sp2_sp3_22 N16 C24 C30 C31 180.000 10.0 6 -599 sp3_sp3_31 C24 C30 C31 N32 -60.000 10.0 3 -599 sp2_sp3_16 C69 N32 C31 C30 180.000 10.0 6 -599 sp2_sp3_10 C69 N32 C33 C23 180.000 10.0 6 -599 sp2_sp2_7 O77 C69 N32 C31 0.000 5.0 2 -599 const_59 C22 C39 C41 C42 180.000 10.0 2 -599 const_15 C22 C39 C45 C44 180.000 10.0 2 -599 const_29 C39 C41 C42 C43 0.000 10.0 2 -599 sp3_sp3_26 C4 C3 N2 C13 180.000 10.0 3 -599 sp3_sp3_47 C14 C13 N2 C1 -60.000 10.0 3 -599 const_26 C41 C42 C43 CL81 180.000 10.0 2 -599 const_24 CL81 C43 C44 C52 0.000 10.0 2 -599 const_19 C52 C44 C45 C39 180.000 10.0 2 -599 other_tor_1 C53 C52 C44 C43 90.000 10.0 1 -599 other_tor_3 C44 C52 C53 C54 180.000 10.0 1 -599 other_tor_4 C52 C53 C54 C62 90.000 10.0 1 -599 const_63 C53 C54 C58 C59 180.000 10.0 2 -599 const_35 C53 C54 C62 C61 180.000 10.0 2 -599 const_49 C54 C58 C59 C60 0.000 10.0 2 -599 const_46 C58 C59 C60 CL83 180.000 10.0 2 -599 const_43 CL83 C60 C61 C62 180.000 10.0 2 -599 sp3_sp3_16 N2 C3 C4 O5 -60.000 10.0 3 -599 const_37 C60 C61 C62 C54 0.000 10.0 2 -599 sp2_sp3_35 O77 C69 C70 O71 -60.000 10.0 6 -599 sp3_sp3_70 C69 C70 O71 HO71 180.000 10.0 3 -599 sp3_sp3_13 C3 C4 O5 C6 60.000 10.0 3 -599 sp3_sp3_10 C1 C6 O5 C4 -60.000 10.0 3 -599 sp3_sp3_52 N2 C13 C14 C15 180.000 10.0 3 -599 sp3_sp3_61 C13 C14 C15 N16 180.000 10.0 3 -599 sp2_sp3_26 N21 N16 C15 C14 -90.000 10.0 6 -599 const_sp2_sp2_2 C15 N16 N21 C22 180.000 5.0 2 -599 const_54 C23 C24 N16 C15 180.000 10.0 2 +599 sp3_sp3_1 C6 C1 N2 C13 -60.000 10.0 3 +599 sp3_sp3_2 N2 C1 C6 O5 60.000 10.0 3 +599 const_0 C39 C22 N21 N16 180.000 0.0 1 +599 const_1 N21 C22 C23 C33 180.000 0.0 1 +599 sp2_sp2_1 N21 C22 C39 C45 0.000 5.0 2 +599 const_2 C22 C23 C24 N16 0.000 0.0 1 +599 sp2_sp3_1 C22 C23 C33 N32 180.000 20.0 6 +599 sp2_sp3_2 N16 C24 C30 C31 180.000 20.0 6 +599 sp3_sp3_3 C24 C30 C31 N32 -60.000 10.0 3 +599 sp2_sp3_3 C69 N32 C31 C30 180.000 20.0 6 +599 sp2_sp3_4 C69 N32 C33 C23 180.000 20.0 6 +599 sp2_sp2_2 O77 C69 N32 C31 0.000 5.0 2 +599 const_3 C22 C39 C41 C42 180.000 0.0 1 +599 const_4 C22 C39 C45 C44 180.000 0.0 1 +599 const_5 C39 C41 C42 C43 0.000 0.0 1 +599 sp3_sp3_4 C4 C3 N2 C13 180.000 10.0 3 +599 sp3_sp3_5 C14 C13 N2 C1 -60.000 10.0 3 +599 const_6 C41 C42 C43 CL81 180.000 0.0 1 +599 const_7 CL81 C43 C44 C52 0.000 0.0 1 +599 const_8 C52 C44 C45 C39 180.000 0.0 1 +599 const_9 C53 C54 C58 C59 180.000 0.0 1 +599 const_10 C53 C54 C62 C61 180.000 0.0 1 +599 const_11 C54 C58 C59 C60 0.000 0.0 1 +599 const_12 C58 C59 C60 CL83 180.000 0.0 1 +599 const_13 CL83 C60 C61 C62 180.000 0.0 1 +599 sp3_sp3_6 N2 C3 C4 O5 -60.000 10.0 3 +599 const_14 C60 C61 C62 C54 0.000 0.0 1 +599 sp2_sp3_5 O77 C69 C70 O71 -60.000 20.0 6 +599 sp3_sp3_7 C69 C70 O71 HO71 180.000 10.0 3 +599 sp3_sp3_8 C3 C4 O5 C6 60.000 10.0 3 +599 sp3_sp3_9 C1 C6 O5 C4 -60.000 10.0 3 +599 sp3_sp3_10 N2 C13 C14 C15 180.000 10.0 3 +599 sp3_sp3_11 C13 C14 C15 N16 180.000 10.0 3 +599 sp2_sp3_6 N21 N16 C15 C14 -90.000 20.0 6 +599 const_15 C15 N16 N21 C22 180.000 0.0 1 +599 const_16 C23 C24 N16 C15 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -363,72 +436,110 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -599 chir_1 N2 C1 C3 C13 both +599 chir_1 N2 C1 C3 C13 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -599 plan-1 C15 0.020 -599 plan-1 C22 0.020 -599 plan-1 C23 0.020 -599 plan-1 C24 0.020 -599 plan-1 C30 0.020 -599 plan-1 C33 0.020 -599 plan-1 C39 0.020 -599 plan-1 N16 0.020 -599 plan-1 N21 0.020 -599 plan-2 C22 0.020 -599 plan-2 C39 0.020 -599 plan-2 C41 0.020 -599 plan-2 C42 0.020 -599 plan-2 C43 0.020 -599 plan-2 C44 0.020 -599 plan-2 C45 0.020 -599 plan-2 C52 0.020 -599 plan-2 CL81 0.020 -599 plan-2 H41 0.020 -599 plan-2 H42 0.020 -599 plan-2 H45 0.020 -599 plan-3 C53 0.020 -599 plan-3 C54 0.020 -599 plan-3 C58 0.020 -599 plan-3 C59 0.020 -599 plan-3 C60 0.020 -599 plan-3 C61 0.020 -599 plan-3 C62 0.020 -599 plan-3 CL83 0.020 -599 plan-3 H58 0.020 -599 plan-3 H59 0.020 -599 plan-3 H61 0.020 -599 plan-3 H62 0.020 -599 plan-4 C31 0.020 -599 plan-4 C33 0.020 -599 plan-4 C69 0.020 -599 plan-4 N32 0.020 -599 plan-5 C69 0.020 -599 plan-5 C70 0.020 -599 plan-5 N32 0.020 -599 plan-5 O77 0.020 +599 plan-1 C15 0.020 +599 plan-1 C22 0.020 +599 plan-1 C23 0.020 +599 plan-1 C24 0.020 +599 plan-1 C30 0.020 +599 plan-1 C33 0.020 +599 plan-1 C39 0.020 +599 plan-1 N16 0.020 +599 plan-1 N21 0.020 +599 plan-2 C22 0.020 +599 plan-2 C39 0.020 +599 plan-2 C41 0.020 +599 plan-2 C42 0.020 +599 plan-2 C43 0.020 +599 plan-2 C44 0.020 +599 plan-2 C45 0.020 +599 plan-2 C52 0.020 +599 plan-2 CL81 0.020 +599 plan-2 H41 0.020 +599 plan-2 H42 0.020 +599 plan-2 H45 0.020 +599 plan-3 C53 0.020 +599 plan-3 C54 0.020 +599 plan-3 C58 0.020 +599 plan-3 C59 0.020 +599 plan-3 C60 0.020 +599 plan-3 C61 0.020 +599 plan-3 C62 0.020 +599 plan-3 CL83 0.020 +599 plan-3 H58 0.020 +599 plan-3 H59 0.020 +599 plan-3 H61 0.020 +599 plan-3 H62 0.020 +599 plan-4 C31 0.020 +599 plan-4 C33 0.020 +599 plan-4 C69 0.020 +599 plan-4 N32 0.020 +599 plan-5 C69 0.020 +599 plan-5 C70 0.020 +599 plan-5 N32 0.020 +599 plan-5 O77 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +599 ring-1 C1 NO +599 ring-1 N2 NO +599 ring-1 C3 NO +599 ring-1 C4 NO +599 ring-1 O5 NO +599 ring-1 C6 NO +599 ring-2 N16 YES +599 ring-2 N21 YES +599 ring-2 C22 YES +599 ring-2 C23 YES +599 ring-2 C24 YES +599 ring-3 C23 NO +599 ring-3 C24 NO +599 ring-3 C30 NO +599 ring-3 C31 NO +599 ring-3 N32 NO +599 ring-3 C33 NO +599 ring-4 C39 YES +599 ring-4 C41 YES +599 ring-4 C42 YES +599 ring-4 C43 YES +599 ring-4 C44 YES +599 ring-4 C45 YES +599 ring-5 C54 YES +599 ring-5 C58 YES +599 ring-5 C59 YES +599 ring-5 C60 YES +599 ring-5 C61 YES +599 ring-5 C62 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -599 SMILES ACDLabs 11.02 Clc5ccc(C#Cc1c(Cl)ccc(c1)c2nn(c3c2CN(C(=O)CO)CC3)CCCN4CCOCC4)cc5 -599 SMILES_CANONICAL CACTVS 3.352 OCC(=O)N1CCc2n(CCCN3CCOCC3)nc(c4ccc(Cl)c(c4)C#Cc5ccc(Cl)cc5)c2C1 -599 SMILES CACTVS 3.352 OCC(=O)N1CCc2n(CCCN3CCOCC3)nc(c4ccc(Cl)c(c4)C#Cc5ccc(Cl)cc5)c2C1 -599 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 c1cc(ccc1C#Cc2cc(ccc2Cl)c3c4c(n(n3)CCCN5CCOCC5)CCN(C4)C(=O)CO)Cl -599 SMILES "OpenEye OEToolkits" 1.7.0 c1cc(ccc1C#Cc2cc(ccc2Cl)c3c4c(n(n3)CCCN5CCOCC5)CCN(C4)C(=O)CO)Cl -599 InChI InChI 1.03 InChI=1S/C29H30Cl2N4O3/c30-24-7-3-21(4-8-24)2-5-22-18-23(6-9-26(22)31)29-25-19-34(28(37)20-36)13-10-27(25)35(32-29)12-1-11-33-14-16-38-17-15-33/h3-4,6-9,18,36H,1,10-17,19-20H2 -599 InChIKey InChI 1.03 IWTCFPKHJADUJG-UHFFFAOYSA-N +599 SMILES ACDLabs 11.02 "Clc5ccc(C#Cc1c(Cl)ccc(c1)c2nn(c3c2CN(C(=O)CO)CC3)CCCN4CCOCC4)cc5" +599 SMILES_CANONICAL CACTVS 3.352 "OCC(=O)N1CCc2n(CCCN3CCOCC3)nc(c4ccc(Cl)c(c4)C#Cc5ccc(Cl)cc5)c2C1" +599 SMILES CACTVS 3.352 "OCC(=O)N1CCc2n(CCCN3CCOCC3)nc(c4ccc(Cl)c(c4)C#Cc5ccc(Cl)cc5)c2C1" +599 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1C#Cc2cc(ccc2Cl)c3c4c(n(n3)CCCN5CCOCC5)CCN(C4)C(=O)CO)Cl" +599 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1C#Cc2cc(ccc2Cl)c3c4c(n(n3)CCCN5CCOCC5)CCN(C4)C(=O)CO)Cl" +599 InChI InChI 1.03 "InChI=1S/C29H30Cl2N4O3/c30-24-7-3-21(4-8-24)2-5-22-18-23(6-9-26(22)31)29-25-19-34(28(37)20-36)13-10-27(25)35(32-29)12-1-11-33-14-16-38-17-15-33/h3-4,6-9,18,36H,1,10-17,19-20H2" +599 InChIKey InChI 1.03 IWTCFPKHJADUJG-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -599 acedrg 243 "dictionary generator" -599 acedrg_database 11 "data source" -599 rdkit 2017.03.2 "Chemoinformatics tool" -599 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +599 acedrg 326 "dictionary generator" +599 acedrg_database 12 "data source" +599 rdkit 2023.03.3 "Chemoinformatics tool" +599 servalcat 0.4.120 'optimization tool' diff --git a/5/5AG.cif b/5/5AG.cif index 27681576f..232a57c47 100644 --- a/5/5AG.cif +++ b/5/5AG.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,150 +7,216 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5AG 5AG "5'-azido-5'-deoxy-8-[(2-{[2-(3-ethynylphenyl)ethyl]amino}-2-oxoethyl)sulfanyl]adenosine" NON-POLYMER 59 36 . -# +5AG 5AG "5'-azido-5'-deoxy-8-[(2-{[2-(3-ethynylphenyl)ethyl]amino}-2-oxoethyl)sulfanyl]adenosine" NON-POLYMER 59 36 . + data_comp_5AG -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5AG C2 C CR16 0 13.932 -17.854 -44.406 -5AG C4 C CR56 0 11.837 -17.155 -44.541 -5AG C5 C CR56 0 12.143 -16.274 -45.565 -5AG C6 C CR6 0 13.486 -16.230 -46.001 -5AG N9 N NT 0 10.492 -17.029 -44.292 -5AG CAA C CSP 0 13.122 -21.068 -44.981 -5AG CAB C CSP 0 11.845 -21.080 -44.994 -5AG CAC C CR6 0 10.493 -21.263 -45.461 -5AG CAD C CR16 0 10.023 -20.567 -46.582 -5AG CBJ C CR16 0 9.630 -22.143 -44.802 -5AG CBI C CR16 0 8.338 -22.315 -45.256 -5AG CBH C CR16 0 7.888 -21.620 -46.369 -5AG CAE C CR6 0 8.719 -20.731 -47.043 -5AG CAF C CH2 0 8.225 -19.979 -48.259 -5AG CAG C CH2 0 7.137 -18.971 -47.942 -5AG NAH N NH1 0 7.663 -17.687 -47.494 -5AG CAI C C 0 6.907 -16.600 -47.341 -5AG OBG O O 0 5.693 -16.583 -47.536 -5AG CAJ C CH2 0 7.604 -15.335 -46.916 -5AG SAK S S2 0 8.374 -15.507 -45.288 -5AG C8 C CR5 0 10.025 -16.061 -45.177 -5AG N7 N NRD5 0 11.003 -15.587 -45.965 -5AG N6 N NH2 0 13.919 -15.432 -46.974 -5AG N1 N NRD6 0 14.375 -17.051 -45.386 -5AG N3 N NRD6 0 12.698 -17.978 -43.914 -5AG CAV C CH1 0 9.747 -17.787 -43.264 -5AG OBF O O2 0 8.549 -18.275 -43.829 -5AG CAW C CH1 0 9.379 -16.957 -42.028 -5AG OAX O OH1 0 9.925 -17.536 -40.862 -5AG CAY C CH1 0 7.843 -16.960 -42.035 -5AG OAZ O OH1 0 7.284 -17.062 -40.730 -5AG CBA C CH1 0 7.510 -18.205 -42.851 -5AG CBB C CH2 0 6.172 -18.169 -43.538 -5AG NBC N N 0 5.828 -19.507 -44.052 -5AG NBD N NSP 1 6.432 -19.848 -45.143 -5AG NBE N NSP -1 6.955 -20.220 -46.084 -5AG H1 H H 0 14.586 -18.407 -44.007 -5AG H2 H H 0 14.003 -21.604 -44.656 -5AG H3 H H 0 10.599 -19.971 -47.034 -5AG H4 H H 0 9.930 -22.619 -44.048 -5AG H5 H H 0 7.762 -22.906 -44.810 -5AG H6 H H 0 7.002 -21.743 -46.669 -5AG H7 H H 0 7.876 -20.624 -48.911 -5AG H8 H H 0 8.978 -19.512 -48.680 -5AG H9 H H 0 6.552 -19.329 -47.247 -5AG H10 H H 0 6.598 -18.825 -48.743 -5AG H11 H H 0 8.516 -17.633 -47.313 -5AG H12 H H 0 6.961 -14.602 -46.885 -5AG H13 H H 0 8.292 -15.108 -47.568 -5AG H14 H H 0 13.445 -15.343 -47.706 -5AG H15 H H 0 14.676 -15.000 -46.877 -5AG H16 H H 0 10.299 -18.558 -42.970 -5AG H17 H H 0 9.718 -16.027 -42.126 -5AG H18 H H 0 9.662 -17.097 -40.184 -5AG H19 H H 0 7.499 -16.148 -42.486 -5AG H20 H H 0 7.395 -16.322 -40.327 -5AG H21 H H 0 7.563 -19.001 -42.264 -5AG H22 H H 0 6.199 -17.534 -44.285 -5AG H23 H H 0 5.481 -17.878 -42.907 +5AG C2 C1 C CR16 0 13.793 -17.910 -44.664 +5AG C4 C2 C CR56 0 11.683 -17.276 -44.717 +5AG C5 C3 C CR56 0 11.941 -16.351 -45.706 +5AG C6 C4 C CR6 0 13.257 -16.242 -46.175 +5AG N9 N1 N NH0 0 10.338 -17.181 -44.445 +5AG CAA C5 C CSP 0 12.561 -21.327 -43.997 +5AG CAB C6 C CSP 0 11.534 -21.314 -44.569 +5AG CAC C7 C CR6 0 10.275 -21.328 -45.271 +5AG CAD C8 C CR16 0 10.110 -20.582 -46.439 +5AG CBJ C9 C CR16 0 9.215 -22.092 -44.794 +5AG CBI C10 C CR16 0 8.015 -22.106 -45.471 +5AG CBH C11 C CR16 0 7.858 -21.368 -46.631 +5AG CAE C12 C CR6 0 8.892 -20.577 -47.129 +5AG CAF C13 C CH2 0 8.724 -19.780 -48.410 +5AG CAG C14 C CH2 0 7.672 -18.668 -48.418 +5AG NAH N2 N NH1 0 8.142 -17.377 -47.923 +5AG CAI C15 C C 0 7.367 -16.292 -47.808 +5AG OBG O1 O O 0 6.216 -16.209 -48.275 +5AG CAJ C16 C CH2 0 7.891 -15.133 -46.981 +5AG SAK S1 S S2 0 8.143 -15.711 -45.292 +5AG C8 C17 C CR5 0 9.818 -16.182 -45.240 +5AG N7 N3 N N20 0 10.761 -15.696 -46.043 +5AG N6 N4 N NH2 0 13.636 -15.388 -47.127 +5AG N1 N5 N N20 0 14.184 -17.058 -45.617 +5AG N3 N6 N N20 0 12.582 -18.096 -44.149 +5AG CAV C18 C CH1 0 9.697 -18.041 -43.414 +5AG OBF O2 O O2 0 8.366 -18.369 -43.805 +5AG CAW C19 C CH1 0 9.636 -17.403 -42.018 +5AG OAX O3 O OH1 0 10.242 -18.271 -41.079 +5AG CAY C20 C CH1 0 8.129 -17.195 -41.793 +5AG OAZ O4 O OH1 0 7.726 -17.368 -40.439 +5AG CBA C21 C CH1 0 7.500 -18.291 -42.654 +5AG CBB C22 C CH2 0 6.080 -18.038 -43.107 +5AG NBC N7 N N20 0 5.545 -19.253 -43.769 +5AG NBD N8 N NSP 1 4.777 -19.079 -44.740 +5AG NBE N9 N NSP -1 4.086 -18.922 -45.620 +5AG H1 H1 H H 0 14.476 -18.458 -44.304 +5AG H2 H2 H H 0 13.384 -21.339 -43.538 +5AG H3 H3 H H 0 10.828 -20.063 -46.767 +5AG H4 H4 H H 0 9.317 -22.600 -44.005 +5AG H5 H5 H H 0 7.302 -22.622 -45.146 +5AG H6 H6 H H 0 7.029 -21.384 -47.082 +5AG H7 H7 H H 0 9.587 -19.382 -48.649 +5AG H8 H8 H H 0 8.502 -20.406 -49.128 +5AG H9 H9 H H 0 6.910 -18.945 -47.876 +5AG H10 H10 H H 0 7.354 -18.547 -49.333 +5AG H11 H11 H H 0 8.992 -17.308 -47.716 +5AG H12 H12 H H 0 7.241 -14.404 -46.978 +5AG H13 H13 H H 0 8.725 -14.791 -47.354 +5AG H14 H14 H H 0 14.478 -15.358 -47.386 +5AG H15 H15 H H 0 13.045 -14.851 -47.497 +5AG H16 H16 H H 0 10.207 -18.917 -43.353 +5AG H17 H17 H H 0 10.102 -16.528 -42.028 +5AG H18 H18 H H 0 10.322 -17.889 -40.334 +5AG H19 H19 H H 0 7.864 -16.293 -42.113 +5AG H20 H20 H H 0 7.971 -16.714 -39.971 +5AG H21 H21 H H 0 7.518 -19.146 -42.161 +5AG H22 H22 H H 0 6.063 -17.289 -43.739 +5AG H23 H23 H H 0 5.514 -17.826 -42.334 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5AG C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +5AG C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,1|S<2>,2|H<1>} +5AG C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|S<2>} +5AG C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +5AG N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]S){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +5AG CAA C(CC[6a])(H) +5AG CAB C(C[6a]C[6a]2)(CH) +5AG CAC C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|C<4>,1|H<1>} +5AG CAD C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +5AG CBJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +5AG CBI C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|C<4>} +5AG CBH C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +5AG CAE C[6a](C[6a]C[6a]H)2(CCHH){1|C<2>,1|C<3>,1|H<1>} +5AG CAF C(C[6a]C[6a]2)(CHHN)(H)2 +5AG CAG C(CC[6a]HH)(NCH)(H)2 +5AG NAH N(CCHH)(CCO)(H) +5AG CAI C(CHHS)(NCH)(O) +5AG OBG O(CCN) +5AG CAJ C(SC[5a])(CNO)(H)2 +5AG SAK S(C[5a]N[5a]2)(CCHH) +5AG C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(SC){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +5AG N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|C<4>,1|N<3>,2|N<2>} +5AG N6 N(C[6a]C[5a,6a]N[6a])(H)2 +5AG N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +5AG N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +5AG CAV C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,1|S<2>,2|H<1>,2|N<2>} +5AG OBF O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +5AG CAW C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +5AG OAX O(C[5]C[5]2H)(H) +5AG CAY C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +5AG OAZ O(C[5]C[5]2H)(H) +5AG CBA C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H){1|N<3>,1|O<2>,2|H<1>} +5AG CBB C(C[5]C[5]O[5]H)(NN)(H)2 +5AG NBC N(CC[5]HH)(NN) +5AG NBD N(NC)(N) +5AG NBE N(NN) +5AG H1 H(C[6a]N[6a]2) +5AG H2 H(CC) +5AG H3 H(C[6a]C[6a]2) +5AG H4 H(C[6a]C[6a]2) +5AG H5 H(C[6a]C[6a]2) +5AG H6 H(C[6a]C[6a]2) +5AG H7 H(CC[6a]CH) +5AG H8 H(CC[6a]CH) +5AG H9 H(CCHN) +5AG H10 H(CCHN) +5AG H11 H(NCC) +5AG H12 H(CCHS) +5AG H13 H(CCHS) +5AG H14 H(NC[6a]H) +5AG H15 H(NC[6a]H) +5AG H16 H(C[5]N[5a]C[5]O[5]) +5AG H17 H(C[5]C[5]2O) +5AG H18 H(OC[5]) +5AG H19 H(C[5]C[5]2O) +5AG H20 H(OC[5]) +5AG H21 H(C[5]C[5]O[5]C) +5AG H22 H(CC[5]HN) +5AG H23 H(CC[5]HN) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5AG CAF CAG SINGLE n 1.510 0.0176 1.510 0.0176 -5AG CAG NAH SINGLE n 1.456 0.0100 1.456 0.0100 -5AG CAE CAF SINGLE n 1.511 0.0100 1.511 0.0100 -5AG CAI OBG DOUBLE n 1.229 0.0102 1.229 0.0102 -5AG C6 N6 SINGLE n 1.330 0.0100 1.330 0.0100 -5AG NAH CAI SINGLE n 1.330 0.0100 1.330 0.0100 -5AG CBH CAE DOUBLE y 1.385 0.0110 1.385 0.0110 -5AG CAD CAE SINGLE y 1.388 0.0100 1.388 0.0100 -5AG CAI CAJ SINGLE n 1.504 0.0139 1.504 0.0139 -5AG CBI CBH SINGLE y 1.383 0.0105 1.383 0.0105 -5AG CAC CAD DOUBLE y 1.396 0.0119 1.396 0.0119 -5AG C6 N1 SINGLE y 1.354 0.0100 1.354 0.0100 -5AG C5 C6 DOUBLE y 1.409 0.0100 1.409 0.0100 -5AG C2 N1 DOUBLE y 1.339 0.0100 1.339 0.0100 -5AG CBJ CBI DOUBLE y 1.377 0.0109 1.377 0.0109 -5AG C5 N7 SINGLE y 1.391 0.0100 1.391 0.0100 -5AG C8 N7 DOUBLE y 1.338 0.0200 1.338 0.0200 -5AG CAJ SAK SINGLE n 1.809 0.0191 1.809 0.0191 -5AG C4 C5 SINGLE y 1.383 0.0100 1.383 0.0100 -5AG CAC CBJ SINGLE y 1.395 0.0100 1.395 0.0100 -5AG CAB CAC SINGLE n 1.442 0.0134 1.442 0.0134 -5AG C2 N3 SINGLE y 1.330 0.0100 1.330 0.0100 -5AG SAK C8 SINGLE n 1.744 0.0119 1.744 0.0119 -5AG N9 C8 SINGLE y 1.376 0.0200 1.376 0.0200 -5AG CAA CAB TRIPLE n 1.177 0.0147 1.177 0.0147 -5AG C4 N3 DOUBLE y 1.341 0.0100 1.341 0.0100 -5AG C4 N9 SINGLE y 1.372 0.0100 1.372 0.0100 -5AG N9 CAV SINGLE n 1.458 0.0200 1.458 0.0200 -5AG CAV OBF SINGLE n 1.412 0.0100 1.412 0.0100 -5AG OBF CBA SINGLE n 1.433 0.0105 1.433 0.0105 -5AG CAV CAW SINGLE n 1.527 0.0100 1.527 0.0100 -5AG NBD NBE DOUBLE n 1.135 0.0160 1.135 0.0160 -5AG NBC NBD DOUBLE n 1.293 0.0200 1.293 0.0200 -5AG CBA CBB SINGLE n 1.504 0.0100 1.504 0.0100 -5AG CBB NBC SINGLE n 1.474 0.0186 1.474 0.0186 -5AG CAY CBA SINGLE n 1.528 0.0116 1.528 0.0116 -5AG CAW CAY SINGLE n 1.531 0.0100 1.531 0.0100 -5AG CAW OAX SINGLE n 1.411 0.0100 1.411 0.0100 -5AG CAY OAZ SINGLE n 1.422 0.0100 1.422 0.0100 -5AG C2 H1 SINGLE n 1.082 0.0130 0.945 0.0200 -5AG CAA H2 SINGLE n 1.048 0.0100 0.940 0.0200 -5AG CAD H3 SINGLE n 1.082 0.0130 0.944 0.0123 -5AG CBJ H4 SINGLE n 1.082 0.0130 0.941 0.0168 -5AG CBI H5 SINGLE n 1.082 0.0130 0.938 0.0101 -5AG CBH H6 SINGLE n 1.082 0.0130 0.944 0.0174 -5AG CAF H7 SINGLE n 1.089 0.0100 0.981 0.0158 -5AG CAF H8 SINGLE n 1.089 0.0100 0.981 0.0158 -5AG CAG H9 SINGLE n 1.089 0.0100 0.977 0.0160 -5AG CAG H10 SINGLE n 1.089 0.0100 0.977 0.0160 -5AG NAH H11 SINGLE n 1.016 0.0100 0.872 0.0200 -5AG CAJ H12 SINGLE n 1.089 0.0100 0.975 0.0124 -5AG CAJ H13 SINGLE n 1.089 0.0100 0.975 0.0124 -5AG N6 H14 SINGLE n 1.016 0.0100 0.877 0.0200 -5AG N6 H15 SINGLE n 1.016 0.0100 0.877 0.0200 -5AG CAV H16 SINGLE n 1.089 0.0100 0.993 0.0200 -5AG CAW H17 SINGLE n 1.089 0.0100 0.994 0.0200 -5AG OAX H18 SINGLE n 0.970 0.0120 0.849 0.0200 -5AG CAY H19 SINGLE n 1.089 0.0100 0.992 0.0200 -5AG OAZ H20 SINGLE n 0.970 0.0120 0.849 0.0200 -5AG CBA H21 SINGLE n 1.089 0.0100 0.990 0.0108 -5AG CBB H22 SINGLE n 1.089 0.0100 0.980 0.0154 -5AG CBB H23 SINGLE n 1.089 0.0100 0.980 0.0154 +5AG CAF CAG SINGLE n 1.509 0.0200 1.509 0.0200 +5AG CAG NAH SINGLE n 1.456 0.0100 1.456 0.0100 +5AG CAE CAF SINGLE n 1.510 0.0112 1.510 0.0112 +5AG CAI OBG DOUBLE n 1.238 0.0200 1.238 0.0200 +5AG C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +5AG NAH CAI SINGLE n 1.331 0.0100 1.331 0.0100 +5AG CBH CAE DOUBLE y 1.390 0.0116 1.390 0.0116 +5AG CAD CAE SINGLE y 1.389 0.0185 1.389 0.0185 +5AG CAI CAJ SINGLE n 1.510 0.0148 1.510 0.0148 +5AG CBI CBH SINGLE y 1.383 0.0130 1.383 0.0130 +5AG CAC CAD DOUBLE y 1.395 0.0100 1.395 0.0100 +5AG C6 N1 SINGLE y 1.355 0.0106 1.355 0.0106 +5AG C5 C6 DOUBLE y 1.400 0.0165 1.400 0.0165 +5AG C2 N1 DOUBLE y 1.338 0.0100 1.338 0.0100 +5AG CBJ CBI DOUBLE y 1.380 0.0112 1.380 0.0112 +5AG C5 N7 SINGLE y 1.395 0.0100 1.395 0.0100 +5AG C8 N7 DOUBLE y 1.318 0.0200 1.318 0.0200 +5AG CAJ SAK SINGLE n 1.800 0.0100 1.800 0.0100 +5AG C4 C5 SINGLE y 1.383 0.0118 1.383 0.0118 +5AG CAC CBJ SINGLE y 1.392 0.0100 1.392 0.0100 +5AG CAB CAC SINGLE n 1.442 0.0154 1.442 0.0154 +5AG C2 N3 SINGLE y 1.329 0.0100 1.329 0.0100 +5AG SAK C8 SINGLE n 1.737 0.0100 1.737 0.0100 +5AG N9 C8 SINGLE y 1.371 0.0100 1.371 0.0100 +5AG CAA CAB TRIPLE n 1.175 0.0200 1.175 0.0200 +5AG C4 N3 DOUBLE y 1.343 0.0114 1.343 0.0114 +5AG C4 N9 SINGLE y 1.373 0.0100 1.373 0.0100 +5AG N9 CAV SINGLE n 1.461 0.0196 1.461 0.0196 +5AG CAV OBF SINGLE n 1.423 0.0100 1.423 0.0100 +5AG OBF CBA SINGLE n 1.444 0.0100 1.444 0.0100 +5AG CAV CAW SINGLE n 1.530 0.0107 1.530 0.0107 +5AG NBD NBE DOUBLE n 1.130 0.0197 1.130 0.0197 +5AG NBC NBD DOUBLE n 1.247 0.0200 1.247 0.0200 +5AG CBA CBB SINGLE n 1.510 0.0100 1.510 0.0100 +5AG CBB NBC SINGLE n 1.478 0.0200 1.478 0.0200 +5AG CAY CBA SINGLE n 1.527 0.0143 1.527 0.0143 +5AG CAW CAY SINGLE n 1.532 0.0103 1.532 0.0103 +5AG CAW OAX SINGLE n 1.412 0.0100 1.412 0.0100 +5AG CAY OAZ SINGLE n 1.422 0.0100 1.422 0.0100 +5AG C2 H1 SINGLE n 1.085 0.0150 0.946 0.0200 +5AG CAA H2 SINGLE n 1.044 0.0220 0.943 0.0200 +5AG CAD H3 SINGLE n 1.085 0.0150 0.945 0.0132 +5AG CBJ H4 SINGLE n 1.085 0.0150 0.943 0.0163 +5AG CBI H5 SINGLE n 1.085 0.0150 0.938 0.0100 +5AG CBH H6 SINGLE n 1.085 0.0150 0.944 0.0143 +5AG CAF H7 SINGLE n 1.092 0.0100 0.979 0.0168 +5AG CAF H8 SINGLE n 1.092 0.0100 0.979 0.0168 +5AG CAG H9 SINGLE n 1.092 0.0100 0.976 0.0137 +5AG CAG H10 SINGLE n 1.092 0.0100 0.976 0.0137 +5AG NAH H11 SINGLE n 1.013 0.0120 0.874 0.0200 +5AG CAJ H12 SINGLE n 1.092 0.0100 0.976 0.0105 +5AG CAJ H13 SINGLE n 1.092 0.0100 0.976 0.0105 +5AG N6 H14 SINGLE n 1.013 0.0120 0.880 0.0200 +5AG N6 H15 SINGLE n 1.013 0.0120 0.880 0.0200 +5AG CAV H16 SINGLE n 1.092 0.0100 1.016 0.0200 +5AG CAW H17 SINGLE n 1.092 0.0100 0.991 0.0200 +5AG OAX H18 SINGLE n 0.972 0.0180 0.839 0.0200 +5AG CAY H19 SINGLE n 1.092 0.0100 0.991 0.0200 +5AG OAZ H20 SINGLE n 0.972 0.0180 0.839 0.0200 +5AG CBA H21 SINGLE n 1.092 0.0100 0.983 0.0193 +5AG CBB H22 SINGLE n 1.092 0.0100 0.980 0.0171 +5AG CBB H23 SINGLE n 1.092 0.0100 0.980 0.0171 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -159,110 +224,111 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5AG N1 C2 N3 129.332 1.50 -5AG N1 C2 H1 115.313 1.50 -5AG N3 C2 H1 115.355 1.50 -5AG C5 C4 N3 126.489 1.50 -5AG C5 C4 N9 107.666 1.69 -5AG N3 C4 N9 125.845 1.50 -5AG C6 C5 N7 132.208 1.50 -5AG C6 C5 C4 117.267 1.50 -5AG N7 C5 C4 110.525 1.50 -5AG N6 C6 N1 118.799 1.50 -5AG N6 C6 C5 123.792 1.50 -5AG N1 C6 C5 117.409 1.50 -5AG C8 N9 C4 107.594 1.50 -5AG C8 N9 CAV 126.078 2.46 -5AG C4 N9 CAV 125.158 1.54 -5AG CAB CAA H2 178.126 3.00 -5AG CAC CAB CAA 178.059 1.50 -5AG CAD CAC CBJ 119.093 1.50 -5AG CAD CAC CAB 120.380 1.50 -5AG CBJ CAC CAB 120.527 1.50 -5AG CAE CAD CAC 121.377 1.50 -5AG CAE CAD H3 119.019 1.50 -5AG CAC CAD H3 119.604 1.50 -5AG CBI CBJ CAC 120.350 1.50 -5AG CBI CBJ H4 119.796 1.50 -5AG CAC CBJ H4 119.854 1.50 -5AG CBH CBI CBJ 120.278 1.50 -5AG CBH CBI H5 119.861 1.50 -5AG CBJ CBI H5 119.861 1.50 -5AG CAE CBH CBI 120.676 1.50 -5AG CAE CBH H6 119.565 1.50 -5AG CBI CBH H6 119.760 1.50 -5AG CAF CAE CBH 121.008 1.50 -5AG CAF CAE CAD 120.765 1.50 -5AG CBH CAE CAD 118.227 1.50 -5AG CAG CAF CAE 112.139 1.84 -5AG CAG CAF H7 109.025 1.50 -5AG CAG CAF H8 109.025 1.50 -5AG CAE CAF H7 109.239 1.50 -5AG CAE CAF H8 109.239 1.50 -5AG H7 CAF H8 107.823 1.50 -5AG CAF CAG NAH 112.412 1.50 -5AG CAF CAG H9 109.189 1.50 -5AG CAF CAG H10 109.189 1.50 -5AG NAH CAG H9 108.842 1.50 -5AG NAH CAG H10 108.842 1.50 -5AG H9 CAG H10 108.162 1.50 -5AG CAG NAH CAI 123.039 1.80 -5AG CAG NAH H11 118.201 2.34 -5AG CAI NAH H11 118.760 1.94 -5AG OBG CAI NAH 123.345 1.50 -5AG OBG CAI CAJ 119.724 1.50 -5AG NAH CAI CAJ 116.931 1.50 -5AG CAI CAJ SAK 111.968 3.00 -5AG CAI CAJ H12 109.591 1.50 -5AG CAI CAJ H13 109.591 1.50 -5AG SAK CAJ H12 109.066 1.50 -5AG SAK CAJ H13 109.066 1.50 -5AG H12 CAJ H13 108.284 1.50 -5AG CAJ SAK C8 120.000 3.00 -5AG N7 C8 SAK 125.413 3.00 -5AG N7 C8 N9 111.924 1.94 -5AG SAK C8 N9 122.663 2.08 -5AG C5 N7 C8 104.407 1.50 -5AG C6 N6 H14 119.723 1.50 -5AG C6 N6 H15 119.723 1.50 -5AG H14 N6 H15 120.554 1.88 -5AG C6 N1 C2 118.521 1.50 -5AG C2 N3 C4 110.982 1.50 -5AG N9 CAV OBF 108.167 1.51 -5AG N9 CAV CAW 113.752 2.20 -5AG N9 CAV H16 109.246 1.50 -5AG OBF CAV CAW 106.047 1.50 -5AG OBF CAV H16 109.807 1.50 -5AG CAW CAV H16 109.015 1.50 -5AG CAV OBF CBA 109.426 1.50 -5AG CAV CAW CAY 101.239 1.50 -5AG CAV CAW OAX 111.715 2.69 -5AG CAV CAW H17 110.636 1.70 -5AG CAY CAW OAX 112.782 2.45 -5AG CAY CAW H17 110.596 1.51 -5AG OAX CAW H17 110.448 1.97 -5AG CAW OAX H18 109.103 2.13 -5AG CBA CAY CAW 102.352 1.50 -5AG CBA CAY OAZ 110.985 2.41 -5AG CBA CAY H19 110.624 1.81 -5AG CAW CAY OAZ 111.581 2.83 -5AG CAW CAY H19 110.504 1.75 -5AG OAZ CAY H19 110.380 1.67 -5AG CAY OAZ H20 108.744 3.00 -5AG OBF CBA CBB 109.525 1.78 -5AG OBF CBA CAY 105.508 1.50 -5AG OBF CBA H21 109.115 1.50 -5AG CBB CBA CAY 114.880 1.64 -5AG CBB CBA H21 109.763 1.50 -5AG CAY CBA H21 109.143 1.50 -5AG CBA CBB NBC 109.937 2.03 -5AG CBA CBB H22 109.781 1.50 -5AG CBA CBB H23 109.781 1.50 -5AG NBC CBB H22 109.080 1.50 -5AG NBC CBB H23 109.080 1.50 -5AG H22 CBB H23 108.479 1.61 -5AG NBD NBC CBB 115.160 1.71 -5AG NBE NBD NBC 180.000 3.00 +5AG N1 C2 N3 129.210 1.50 +5AG N1 C2 H1 115.363 1.50 +5AG N3 C2 H1 115.427 1.50 +5AG C5 C4 N3 126.355 1.50 +5AG C5 C4 N9 106.612 1.50 +5AG N3 C4 N9 127.033 2.27 +5AG C6 C5 N7 132.450 1.50 +5AG C6 C5 C4 117.356 1.50 +5AG N7 C5 C4 110.195 1.50 +5AG N6 C6 N1 118.852 1.50 +5AG N6 C6 C5 123.773 1.50 +5AG N1 C6 C5 117.375 1.50 +5AG C8 N9 C4 108.273 2.57 +5AG C8 N9 CAV 126.146 3.00 +5AG C4 N9 CAV 125.581 3.00 +5AG CAB CAA H2 180.000 3.00 +5AG CAC CAB CAA 180.000 3.00 +5AG CAD CAC CBJ 119.488 1.50 +5AG CAD CAC CAB 120.073 1.50 +5AG CBJ CAC CAB 120.438 1.50 +5AG CAE CAD CAC 120.842 1.50 +5AG CAE CAD H3 119.282 1.50 +5AG CAC CAD H3 119.877 1.50 +5AG CBI CBJ CAC 120.277 1.50 +5AG CBI CBJ H4 119.841 1.50 +5AG CAC CBJ H4 119.882 1.50 +5AG CBH CBI CBJ 120.371 1.50 +5AG CBH CBI H5 119.815 1.50 +5AG CBJ CBI H5 119.815 1.50 +5AG CAE CBH CBI 120.822 1.50 +5AG CAE CBH H6 119.490 1.50 +5AG CBI CBH H6 119.688 1.50 +5AG CAF CAE CBH 120.927 1.98 +5AG CAF CAE CAD 120.873 1.50 +5AG CBH CAE CAD 118.200 1.50 +5AG CAG CAF CAE 112.595 3.00 +5AG CAG CAF H7 108.963 1.50 +5AG CAG CAF H8 108.963 1.50 +5AG CAE CAF H7 109.203 1.50 +5AG CAE CAF H8 109.203 1.50 +5AG H7 CAF H8 107.848 1.76 +5AG CAF CAG NAH 112.651 1.71 +5AG CAF CAG H9 109.173 1.50 +5AG CAF CAG H10 109.173 1.50 +5AG NAH CAG H9 108.862 1.50 +5AG NAH CAG H10 108.862 1.50 +5AG H9 CAG H10 108.141 1.50 +5AG CAG NAH CAI 123.021 3.00 +5AG CAG NAH H11 118.163 3.00 +5AG CAI NAH H11 118.816 3.00 +5AG OBG CAI NAH 122.929 1.64 +5AG OBG CAI CAJ 120.472 3.00 +5AG NAH CAI CAJ 116.599 1.53 +5AG CAI CAJ SAK 111.458 3.00 +5AG CAI CAJ H12 109.910 3.00 +5AG CAI CAJ H13 109.910 3.00 +5AG SAK CAJ H12 109.350 1.83 +5AG SAK CAJ H13 109.350 1.83 +5AG H12 CAJ H13 108.106 1.50 +5AG CAJ SAK C8 99.322 2.17 +5AG N7 C8 SAK 126.819 3.00 +5AG N7 C8 N9 109.184 3.00 +5AG SAK C8 N9 123.996 3.00 +5AG C5 N7 C8 105.736 1.54 +5AG C6 N6 H14 119.818 3.00 +5AG C6 N6 H15 119.818 3.00 +5AG H14 N6 H15 120.363 3.00 +5AG C6 N1 C2 118.603 1.50 +5AG C2 N3 C4 111.101 1.50 +5AG N9 CAV OBF 108.593 1.50 +5AG N9 CAV CAW 113.836 2.21 +5AG N9 CAV H16 109.130 1.50 +5AG OBF CAV CAW 106.114 1.65 +5AG OBF CAV H16 109.833 2.53 +5AG CAW CAV H16 109.222 1.50 +5AG CAV OBF CBA 109.526 3.00 +5AG CAV CAW CAY 101.406 1.50 +5AG CAV CAW OAX 110.814 3.00 +5AG CAV CAW H17 110.342 1.91 +5AG CAY CAW OAX 112.677 3.00 +5AG CAY CAW H17 110.788 1.91 +5AG OAX CAW H17 110.904 1.50 +5AG CAW OAX H18 109.217 3.00 +5AG CBA CAY CAW 102.511 1.50 +5AG CBA CAY OAZ 110.821 3.00 +5AG CBA CAY H19 110.726 2.46 +5AG CAW CAY OAZ 111.671 3.00 +5AG CAW CAY H19 110.454 1.85 +5AG OAZ CAY H19 110.541 2.08 +5AG CAY OAZ H20 109.389 3.00 +5AG OBF CBA CBB 109.382 2.05 +5AG OBF CBA CAY 105.543 1.50 +5AG OBF CBA H21 109.056 2.47 +5AG CBB CBA CAY 114.141 2.11 +5AG CBB CBA H21 108.979 2.46 +5AG CAY CBA H21 109.150 1.50 +5AG CBA CBB NBC 110.295 3.00 +5AG CBA CBB H22 109.627 1.56 +5AG CBA CBB H23 109.627 1.56 +5AG NBC CBB H22 108.876 1.67 +5AG NBC CBB H23 108.876 1.67 +5AG H22 CBB H23 109.367 2.80 +5AG NBD NBC CBB 115.082 2.82 +5AG NBE NBD NBC 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -273,43 +339,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5AG const_sp2_sp2_1 N3 C2 N1 C6 0.000 5.0 2 -5AG const_47 N1 C2 N3 C4 0.000 10.0 2 -5AG const_35 CAE CBH CBI CBJ 0.000 10.0 2 -5AG const_33 CAF CAE CBH CBI 180.000 10.0 2 -5AG sp2_sp3_8 CBH CAE CAF CAG -90.000 10.0 6 -5AG sp3_sp3_25 CAE CAF CAG NAH 180.000 10.0 3 -5AG sp2_sp3_2 CAI NAH CAG CAF 120.000 10.0 6 -5AG sp2_sp2_7 OBG CAI NAH CAG 0.000 5.0 2 -5AG sp2_sp3_14 OBG CAI CAJ SAK 120.000 10.0 6 -5AG sp3_sp3_34 CAI CAJ SAK C8 180.000 10.0 3 -5AG sp2_sp2_9 N7 C8 SAK CAJ 180.000 5.0 2 -5AG const_sp2_sp2_9 N3 C4 C5 C6 0.000 5.0 2 -5AG const_13 C5 C4 N3 C2 0.000 10.0 2 -5AG const_49 C5 C4 N9 C8 0.000 10.0 2 -5AG const_18 SAK C8 N7 C5 180.000 10.0 2 -5AG sp3_sp3_2 N9 CAV OBF CBA -60.000 10.0 3 -5AG sp3_sp3_41 N9 CAV CAW OAX 180.000 10.0 3 -5AG sp3_sp3_5 CBB CBA OBF CAV 180.000 10.0 3 -5AG sp3_sp3_55 CAV CAW OAX H18 180.000 10.0 3 -5AG sp3_sp3_20 OAX CAW CAY OAZ -60.000 10.0 3 -5AG sp3_sp3_58 CBA CAY OAZ H20 180.000 10.0 3 -5AG sp3_sp3_11 OAZ CAY CBA CBB 60.000 10.0 3 -5AG const_16 C6 C5 N7 C8 180.000 10.0 2 -5AG const_sp2_sp2_8 N7 C5 C6 N6 0.000 5.0 2 -5AG sp3_sp3_46 OBF CBA CBB NBC 180.000 10.0 3 -5AG sp2_sp3_26 NBD NBC CBB CBA 120.000 10.0 6 -5AG other_tor_4 NBE NBD NBC CBB 90.000 10.0 1 -5AG sp2_sp2_3 N1 C6 N6 H14 0.000 5.0 2 -5AG const_sp2_sp2_4 N6 C6 N1 C2 180.000 5.0 2 -5AG const_21 SAK C8 N9 C4 180.000 10.0 2 -5AG sp2_sp3_19 C8 N9 CAV OBF 150.000 10.0 6 -5AG other_tor_3 H2 CAA CAB CAC 180.000 10.0 1 -5AG other_tor_1 CAA CAB CAC CAD 90.000 10.0 1 -5AG const_25 CAB CAC CAD CAE 180.000 10.0 2 -5AG const_45 CAB CAC CBJ CBI 180.000 10.0 2 -5AG const_28 CAC CAD CAE CAF 180.000 10.0 2 -5AG const_39 CBH CBI CBJ CAC 0.000 10.0 2 +5AG const_0 N3 C2 N1 C6 0.000 0.0 1 +5AG const_1 N1 C2 N3 C4 0.000 0.0 1 +5AG const_2 CAE CBH CBI CBJ 0.000 0.0 1 +5AG const_3 CAF CAE CBH CBI 180.000 0.0 1 +5AG sp2_sp3_1 CBH CAE CAF CAG -90.000 20.0 6 +5AG sp3_sp3_1 CAE CAF CAG NAH 180.000 10.0 3 +5AG sp2_sp3_2 CAI NAH CAG CAF 120.000 20.0 6 +5AG sp2_sp2_1 OBG CAI NAH CAG 0.000 5.0 2 +5AG sp2_sp3_3 OBG CAI CAJ SAK 120.000 20.0 6 +5AG sp2_sp3_4 CAI CAJ SAK C8 180.000 20.0 3 +5AG sp2_sp2_2 N7 C8 SAK CAJ 180.000 5.0 2 +5AG const_4 N3 C4 C5 C6 0.000 0.0 1 +5AG const_5 C5 C4 N3 C2 0.000 0.0 1 +5AG const_6 C5 C4 N9 C8 0.000 0.0 1 +5AG const_7 SAK C8 N7 C5 180.000 0.0 1 +5AG sp3_sp3_2 N9 CAV OBF CBA -60.000 10.0 3 +5AG sp3_sp3_3 N9 CAV CAW OAX 180.000 10.0 3 +5AG sp3_sp3_4 CBB CBA OBF CAV 180.000 10.0 3 +5AG sp3_sp3_5 CAV CAW OAX H18 180.000 10.0 3 +5AG sp3_sp3_6 OAX CAW CAY OAZ -60.000 10.0 3 +5AG sp3_sp3_7 CBA CAY OAZ H20 180.000 10.0 3 +5AG sp3_sp3_8 OAZ CAY CBA CBB 60.000 10.0 3 +5AG const_8 C6 C5 N7 C8 180.000 0.0 1 +5AG const_9 N7 C5 C6 N6 0.000 0.0 1 +5AG sp3_sp3_9 OBF CBA CBB NBC 180.000 10.0 3 +5AG sp2_sp3_5 NBD NBC CBB CBA 120.000 20.0 6 +5AG sp2_sp2_3 N1 C6 N6 H14 0.000 5.0 2 +5AG const_10 N6 C6 N1 C2 180.000 0.0 1 +5AG const_11 SAK C8 N9 C4 180.000 0.0 1 +5AG sp2_sp3_6 C8 N9 CAV OBF 150.000 20.0 6 +5AG const_12 CAB CAC CAD CAE 180.000 0.0 1 +5AG const_13 CAB CAC CBJ CBI 180.000 0.0 1 +5AG const_14 CAC CAD CAE CAF 180.000 0.0 1 +5AG const_15 CBH CBI CBJ CAC 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -318,71 +382,108 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -5AG chir_1 CAV OBF N9 CAW negative -5AG chir_2 CAW OAX CAV CAY negative -5AG chir_3 CAY OAZ CBA CAW positive -5AG chir_4 CBA OBF CAY CBB negative +5AG chir_1 CAV OBF N9 CAW negative +5AG chir_2 CAW OAX CAV CAY negative +5AG chir_3 CAY OAZ CBA CAW positive +5AG chir_4 CBA OBF CAY CBB negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5AG plan-1 C2 0.020 -5AG plan-1 C4 0.020 -5AG plan-1 C5 0.020 -5AG plan-1 C6 0.020 -5AG plan-1 C8 0.020 -5AG plan-1 CAV 0.020 -5AG plan-1 H1 0.020 -5AG plan-1 N1 0.020 -5AG plan-1 N3 0.020 -5AG plan-1 N6 0.020 -5AG plan-1 N7 0.020 -5AG plan-1 N9 0.020 -5AG plan-1 SAK 0.020 -5AG plan-2 CAB 0.020 -5AG plan-2 CAC 0.020 -5AG plan-2 CAD 0.020 -5AG plan-2 CAE 0.020 -5AG plan-2 CAF 0.020 -5AG plan-2 CBH 0.020 -5AG plan-2 CBI 0.020 -5AG plan-2 CBJ 0.020 -5AG plan-2 H3 0.020 -5AG plan-2 H4 0.020 -5AG plan-2 H5 0.020 -5AG plan-2 H6 0.020 -5AG plan-3 CAG 0.020 -5AG plan-3 CAI 0.020 -5AG plan-3 H11 0.020 -5AG plan-3 NAH 0.020 -5AG plan-4 CAI 0.020 -5AG plan-4 CAJ 0.020 -5AG plan-4 NAH 0.020 -5AG plan-4 OBG 0.020 -5AG plan-5 C6 0.020 -5AG plan-5 H14 0.020 -5AG plan-5 H15 0.020 -5AG plan-5 N6 0.020 +5AG plan-1 C2 0.020 +5AG plan-1 C4 0.020 +5AG plan-1 C5 0.020 +5AG plan-1 C6 0.020 +5AG plan-1 H1 0.020 +5AG plan-1 N1 0.020 +5AG plan-1 N3 0.020 +5AG plan-1 N6 0.020 +5AG plan-1 N7 0.020 +5AG plan-1 N9 0.020 +5AG plan-2 CAB 0.020 +5AG plan-2 CAC 0.020 +5AG plan-2 CAD 0.020 +5AG plan-2 CAE 0.020 +5AG plan-2 CAF 0.020 +5AG plan-2 CBH 0.020 +5AG plan-2 CBI 0.020 +5AG plan-2 CBJ 0.020 +5AG plan-2 H3 0.020 +5AG plan-2 H4 0.020 +5AG plan-2 H5 0.020 +5AG plan-2 H6 0.020 +5AG plan-3 C4 0.020 +5AG plan-3 C5 0.020 +5AG plan-3 C6 0.020 +5AG plan-3 C8 0.020 +5AG plan-3 CAV 0.020 +5AG plan-3 N3 0.020 +5AG plan-3 N7 0.020 +5AG plan-3 N9 0.020 +5AG plan-3 SAK 0.020 +5AG plan-4 CAG 0.020 +5AG plan-4 CAI 0.020 +5AG plan-4 H11 0.020 +5AG plan-4 NAH 0.020 +5AG plan-5 CAI 0.020 +5AG plan-5 CAJ 0.020 +5AG plan-5 NAH 0.020 +5AG plan-5 OBG 0.020 +5AG plan-6 C6 0.020 +5AG plan-6 H14 0.020 +5AG plan-6 H15 0.020 +5AG plan-6 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5AG ring-1 C2 YES +5AG ring-1 C4 YES +5AG ring-1 C5 YES +5AG ring-1 C6 YES +5AG ring-1 N1 YES +5AG ring-1 N3 YES +5AG ring-2 CAC YES +5AG ring-2 CAD YES +5AG ring-2 CBJ YES +5AG ring-2 CBI YES +5AG ring-2 CBH YES +5AG ring-2 CAE YES +5AG ring-3 C4 YES +5AG ring-3 C5 YES +5AG ring-3 N9 YES +5AG ring-3 C8 YES +5AG ring-3 N7 YES +5AG ring-4 CAV NO +5AG ring-4 OBF NO +5AG ring-4 CAW NO +5AG ring-4 CAY NO +5AG ring-4 CBA NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5AG SMILES ACDLabs 12.01 c4nc3n(C1C(C(O)C(O1)CN=[N+]=[N-])O)c(SCC(NCCc2cc(C#C)ccc2)=O)nc3c(n4)N -5AG InChI InChI 1.03 InChI=1S/C22H23N9O4S/c1-2-12-4-3-5-13(8-12)6-7-25-15(32)10-36-22-29-16-19(23)26-11-27-20(16)31(22)21-18(34)17(33)14(35-21)9-28-30-24/h1,3-5,8,11,14,17-18,21,33-34H,6-7,9-10H2,(H,25,32)(H2,23,26,27)/t14-,17-,18-,21-/m1/s1 -5AG InChIKey InChI 1.03 HEZMFPGXYOAFRQ-HAXDFEGKSA-N -5AG SMILES_CANONICAL CACTVS 3.385 Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCC(=O)NCCc4cccc(c4)C#C)nc12 -5AG SMILES CACTVS 3.385 Nc1ncnc2n([CH]3O[CH](CN=[N+]=[N-])[CH](O)[CH]3O)c(SCC(=O)NCCc4cccc(c4)C#C)nc12 -5AG SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 C#Cc1cccc(c1)CCNC(=O)CSc2nc3c(ncnc3n2[C@H]4[C@@H]([C@@H]([C@H](O4)CN=[N+]=[N-])O)O)N -5AG SMILES "OpenEye OEToolkits" 1.9.2 C#Cc1cccc(c1)CCNC(=O)CSc2nc3c(ncnc3n2C4C(C(C(O4)CN=[N+]=[N-])O)O)N +5AG SMILES ACDLabs 12.01 "c4nc3n(C1C(C(O)C(O1)CN=[N+]=[N-])O)c(SCC(NCCc2cc(C#C)ccc2)=O)nc3c(n4)N" +5AG InChI InChI 1.03 "InChI=1S/C22H23N9O4S/c1-2-12-4-3-5-13(8-12)6-7-25-15(32)10-36-22-29-16-19(23)26-11-27-20(16)31(22)21-18(34)17(33)14(35-21)9-28-30-24/h1,3-5,8,11,14,17-18,21,33-34H,6-7,9-10H2,(H,25,32)(H2,23,26,27)/t14-,17-,18-,21-/m1/s1" +5AG InChIKey InChI 1.03 HEZMFPGXYOAFRQ-HAXDFEGKSA-N +5AG SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCC(=O)NCCc4cccc(c4)C#C)nc12" +5AG SMILES CACTVS 3.385 "Nc1ncnc2n([CH]3O[CH](CN=[N+]=[N-])[CH](O)[CH]3O)c(SCC(=O)NCCc4cccc(c4)C#C)nc12" +5AG SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C#Cc1cccc(c1)CCNC(=O)CSc2nc3c(ncnc3n2[C@H]4[C@@H]([C@@H]([C@H](O4)CN=[N+]=[N-])O)O)N" +5AG SMILES "OpenEye OEToolkits" 1.9.2 "C#Cc1cccc(c1)CCNC(=O)CSc2nc3c(ncnc3n2C4C(C(C(O4)CN=[N+]=[N-])O)O)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5AG acedrg 243 "dictionary generator" -5AG acedrg_database 11 "data source" -5AG rdkit 2017.03.2 "Chemoinformatics tool" -5AG refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5AG acedrg 326 "dictionary generator" +5AG acedrg_database 12 "data source" +5AG rdkit 2023.03.3 "Chemoinformatics tool" +5AG servalcat 0.4.120 'optimization tool' diff --git a/5/5BZ.cif b/5/5BZ.cif index cbe2a297c..8ddd958c4 100644 --- a/5/5BZ.cif +++ b/5/5BZ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,141 +7,204 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5BZ 5BZ "[(1~{R})-1-[[(2~{S})-2-(hex-5-ynoylamino)-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid" NON-POLYMER 56 27 . -# +5BZ 5BZ "[(1~{R})-1-[[(2~{S})-2-(hex-5-ynoylamino)-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid" NON-POLYMER 56 27 . + data_comp_5BZ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5BZ C7 C C 0 61.039 -133.727 38.258 -5BZ C10 C CH1 0 60.983 -135.750 39.685 -5BZ C13 C CR16 0 57.918 -136.372 38.893 -5BZ C15 C CR16 0 56.828 -136.272 36.757 -5BZ C17 C CR16 0 59.138 -136.901 36.910 -5BZ C21 C CH1 0 63.581 -135.155 42.428 -5BZ C22 C CH2 0 64.193 -133.785 42.740 -5BZ C24 C CH3 0 65.169 -131.599 41.965 -5BZ B8 B B 0 63.041 -135.800 43.757 -5BZ O27 O OH1 0 62.039 -135.196 44.446 -5BZ O28 O OH1 0 63.578 -136.960 44.216 -5BZ C23 C CH1 0 64.639 -132.956 41.529 -5BZ C25 C CH3 0 65.682 -133.692 40.700 -5BZ N20 N NH1 0 62.493 -135.052 41.464 -5BZ C18 C C 0 62.100 -136.068 40.684 -5BZ O19 O O 0 62.592 -137.194 40.744 -5BZ C11 C CH2 0 60.340 -137.025 39.127 -5BZ C12 C CR6 0 59.110 -136.762 38.294 -5BZ C14 C CR16 0 56.783 -136.129 38.129 -5BZ C16 C CR16 0 58.002 -136.658 36.148 -5BZ N9 N NH1 0 61.525 -134.925 38.609 -5BZ O8 O O 0 60.052 -133.221 38.789 -5BZ C2 C CH2 0 61.778 -133.014 37.144 -5BZ C3 C CH2 0 63.143 -132.502 37.573 -5BZ C31 C CH2 0 63.841 -131.677 36.506 -5BZ C32 C CSP 0 65.197 -131.236 36.922 -5BZ C33 C CSP 0 66.259 -130.857 37.272 -5BZ H1 H H 0 60.286 -135.241 40.163 -5BZ H2 H H 0 57.880 -136.273 39.831 -5BZ H3 H H 0 56.057 -136.107 36.238 -5BZ H4 H H 0 59.939 -137.165 36.485 -5BZ H5 H H 0 64.285 -135.728 42.050 -5BZ H6 H H 0 64.972 -133.920 43.322 -5BZ H7 H H 0 63.536 -133.260 43.245 -5BZ H8 H H 0 64.539 -131.186 42.580 -5BZ H9 H H 0 65.282 -131.028 41.185 -5BZ H10 H H 0 66.028 -131.713 42.410 -5BZ H11 H H 0 62.174 -135.217 45.282 -5BZ H12 H H 0 63.972 -136.853 44.958 -5BZ H13 H H 0 63.847 -132.802 40.958 -5BZ H14 H H 0 66.361 -134.065 41.289 -5BZ H15 H H 0 66.100 -133.073 40.076 -5BZ H16 H H 0 65.255 -134.411 40.203 -5BZ H17 H H 0 62.070 -134.291 41.399 -5BZ H18 H H 0 60.094 -137.609 39.874 -5BZ H19 H H 0 61.000 -137.500 38.580 -5BZ H20 H H 0 55.981 -135.865 38.550 -5BZ H21 H H 0 58.036 -136.756 35.209 -5BZ H22 H H 0 62.212 -135.236 38.167 -5BZ H23 H H 0 61.236 -132.258 36.834 -5BZ H24 H H 0 61.892 -133.632 36.390 -5BZ H25 H H 0 63.711 -133.266 37.805 -5BZ H26 H H 0 63.037 -131.953 38.378 -5BZ H27 H H 0 63.298 -130.883 36.303 -5BZ H28 H H 0 63.918 -132.209 35.684 -5BZ H29 H H 0 67.103 -130.563 37.600 +5BZ C7 C1 C C 0 2.774 0.826 -1.183 +5BZ C10 C2 C CH1 0 0.562 1.065 0.073 +5BZ C13 C3 C CR16 0 1.777 4.210 -0.900 +5BZ C15 C4 C CR16 0 2.096 5.974 0.686 +5BZ C17 C5 C CR16 0 0.449 4.282 1.082 +5BZ C21 C6 C CH1 0 -2.453 -1.339 -0.236 +5BZ C22 C7 C CH2 0 -3.304 -1.741 0.982 +5BZ C24 C8 C CH3 0 -3.525 -3.903 2.361 +5BZ B8 B1 B B 0 -3.420 -1.220 -1.478 +5BZ O27 O1 O OH1 0 -3.414 -2.176 -2.457 +5BZ O28 O2 O OH1 0 -4.272 -0.155 -1.597 +5BZ C23 C9 C CH1 0 -3.851 -3.196 1.029 +5BZ C25 C10 C CH3 0 -5.358 -3.283 0.710 +5BZ N20 N1 N NH1 0 -1.509 -0.279 0.115 +5BZ C18 C11 C C 0 -0.295 -0.104 -0.440 +5BZ O19 O3 O O 0 0.147 -0.835 -1.340 +5BZ C11 C12 C CH2 0 0.058 2.390 -0.551 +5BZ C12 C13 C CR6 0 0.777 3.646 -0.113 +5BZ C14 C14 C CR16 0 2.431 5.364 -0.499 +5BZ C16 C15 C CR16 0 1.108 5.436 1.476 +5BZ N9 N2 N NH1 0 2.007 0.884 -0.068 +5BZ O8 O4 O O 0 2.299 0.897 -2.326 +5BZ C2 C16 C CH2 0 4.267 0.660 -0.995 +5BZ C3 C17 C CH2 0 4.732 -0.790 -1.119 +5BZ C31 C18 C CH2 0 4.572 -1.652 0.138 +5BZ C32 C19 C CSP 0 4.983 -3.043 -0.072 +5BZ C33 C20 C CSP 0 5.313 -4.161 -0.242 +5BZ H1 H1 H H 0 0.378 1.124 1.045 +5BZ H2 H2 H H 0 2.014 3.797 -1.715 +5BZ H3 H3 H H 0 2.543 6.760 0.957 +5BZ H4 H4 H H 0 -0.227 3.919 1.631 +5BZ H5 H5 H H 0 -1.911 -2.131 -0.485 +5BZ H6 H6 H H 0 -2.766 -1.585 1.788 +5BZ H7 H7 H H 0 -4.063 -1.119 1.036 +5BZ H8 H8 H H 0 -2.566 -3.869 2.522 +5BZ H9 H9 H H 0 -3.808 -4.832 2.319 +5BZ H10 H10 H H 0 -3.988 -3.457 3.092 +5BZ H11 H11 H H 0 -3.994 -2.030 -3.130 +5BZ H12 H12 H H 0 -4.787 -0.166 -2.336 +5BZ H13 H13 H H 0 -3.388 -3.715 0.321 +5BZ H14 H14 H H 0 -5.867 -2.824 1.400 +5BZ H15 H15 H H 0 -5.633 -4.216 0.674 +5BZ H16 H16 H H 0 -5.534 -2.865 -0.150 +5BZ H17 H17 H H 0 -1.776 0.295 0.723 +5BZ H18 H18 H H 0 0.122 2.314 -1.525 +5BZ H19 H19 H H 0 -0.893 2.485 -0.338 +5BZ H20 H20 H H 0 3.109 5.732 -1.043 +5BZ H21 H21 H H 0 0.877 5.854 2.290 +5BZ H22 H22 H H 0 2.398 0.798 0.709 +5BZ H23 H23 H H 0 4.729 1.196 -1.675 +5BZ H24 H24 H H 0 4.527 1.013 -0.116 +5BZ H25 H25 H H 0 4.238 -1.215 -1.852 +5BZ H26 H26 H H 0 5.679 -0.790 -1.375 +5BZ H27 H27 H H 0 5.106 -1.269 0.863 +5BZ H28 H28 H H 0 3.635 -1.638 0.424 +5BZ H29 H29 H H 0 5.580 -5.065 -0.380 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5BZ C7 C(CCHH)(NCH)(O) +5BZ C10 C(CC[6a]HH)(CNO)(NCH)(H) +5BZ C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +5BZ C15 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +5BZ C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +5BZ C21 C(CCHH)(BOO)(NCH)(H) +5BZ C22 C(CBHN)(CCCH)(H)2 +5BZ C24 C(CCCH)(H)3 +5BZ B8 B(CCHN)(OH)2 +5BZ O27 O(BCO)(H) +5BZ O28 O(BCO)(H) +5BZ C23 C(CCHH)(CH3)2(H) +5BZ C25 C(CCCH)(H)3 +5BZ N20 N(CBCH)(CCO)(H) +5BZ C18 C(CCHN)(NCH)(O) +5BZ O19 O(CCN) +5BZ C11 C(C[6a]C[6a]2)(CCHN)(H)2 +5BZ C12 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +5BZ C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +5BZ C16 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +5BZ N9 N(CCCH)(CCO)(H) +5BZ O8 O(CCN) +5BZ C2 C(CCHH)(CNO)(H)2 +5BZ C3 C(CCHH)2(H)2 +5BZ C31 C(CCHH)(CC)(H)2 +5BZ C32 C(CCHH)(CH) +5BZ C33 C(CC)(H) +5BZ H1 H(CCCN) +5BZ H2 H(C[6a]C[6a]2) +5BZ H3 H(C[6a]C[6a]2) +5BZ H4 H(C[6a]C[6a]2) +5BZ H5 H(CBCN) +5BZ H6 H(CCCH) +5BZ H7 H(CCCH) +5BZ H8 H(CCHH) +5BZ H9 H(CCHH) +5BZ H10 H(CCHH) +5BZ H11 H(OB) +5BZ H12 H(OB) +5BZ H13 H(CC3) +5BZ H14 H(CCHH) +5BZ H15 H(CCHH) +5BZ H16 H(CCHH) +5BZ H17 H(NCC) +5BZ H18 H(CC[6a]CH) +5BZ H19 H(CC[6a]CH) +5BZ H20 H(C[6a]C[6a]2) +5BZ H21 H(C[6a]C[6a]2) +5BZ H22 H(NCC) +5BZ H23 H(CCCH) +5BZ H24 H(CCCH) +5BZ H25 H(CCCH) +5BZ H26 H(CCCH) +5BZ H27 H(CCCH) +5BZ H28 H(CCCH) +5BZ H29 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5BZ C32 C33 TRIPLE n 1.180 0.0167 1.180 0.0167 -5BZ C31 C32 SINGLE n 1.485 0.0200 1.485 0.0200 -5BZ C3 C31 SINGLE n 1.519 0.0149 1.519 0.0149 -5BZ C2 C3 SINGLE n 1.519 0.0200 1.519 0.0200 -5BZ C7 C2 SINGLE n 1.514 0.0100 1.514 0.0100 -5BZ C17 C16 DOUBLE y 1.386 0.0100 1.386 0.0100 -5BZ C15 C16 SINGLE y 1.374 0.0127 1.374 0.0127 -5BZ C7 O8 DOUBLE n 1.229 0.0102 1.229 0.0102 -5BZ C7 N9 SINGLE n 1.334 0.0100 1.334 0.0100 -5BZ C17 C12 SINGLE y 1.385 0.0111 1.385 0.0111 -5BZ C15 C14 DOUBLE y 1.376 0.0124 1.376 0.0124 -5BZ C10 N9 SINGLE n 1.456 0.0100 1.456 0.0100 -5BZ C11 C12 SINGLE n 1.508 0.0100 1.508 0.0100 -5BZ C13 C12 DOUBLE y 1.385 0.0111 1.385 0.0111 -5BZ C13 C14 SINGLE y 1.386 0.0100 1.386 0.0100 -5BZ C10 C11 SINGLE n 1.532 0.0110 1.532 0.0110 -5BZ C10 C18 SINGLE n 1.527 0.0118 1.527 0.0118 -5BZ C18 O19 DOUBLE n 1.229 0.0102 1.229 0.0102 -5BZ N20 C18 SINGLE n 1.335 0.0109 1.335 0.0109 -5BZ C23 C25 SINGLE n 1.521 0.0151 1.521 0.0151 -5BZ C21 N20 SINGLE n 1.454 0.0100 1.454 0.0100 -5BZ C24 C23 SINGLE n 1.521 0.0151 1.521 0.0151 -5BZ C22 C23 SINGLE n 1.527 0.0183 1.527 0.0183 -5BZ C21 C22 SINGLE n 1.530 0.0132 1.530 0.0132 -5BZ C21 B8 SINGLE n 1.573 0.0200 1.573 0.0200 -5BZ B8 O28 SINGLE n 1.358 0.0116 1.358 0.0116 -5BZ B8 O27 SINGLE n 1.358 0.0116 1.358 0.0116 -5BZ C10 H1 SINGLE n 1.089 0.0100 0.988 0.0200 -5BZ C13 H2 SINGLE n 1.082 0.0130 0.944 0.0174 -5BZ C15 H3 SINGLE n 1.082 0.0130 0.944 0.0161 -5BZ C17 H4 SINGLE n 1.082 0.0130 0.944 0.0174 -5BZ C21 H5 SINGLE n 1.089 0.0100 0.983 0.0100 -5BZ C22 H6 SINGLE n 1.089 0.0100 0.981 0.0160 -5BZ C22 H7 SINGLE n 1.089 0.0100 0.981 0.0160 -5BZ C24 H8 SINGLE n 1.089 0.0100 0.973 0.0146 -5BZ C24 H9 SINGLE n 1.089 0.0100 0.973 0.0146 -5BZ C24 H10 SINGLE n 1.089 0.0100 0.973 0.0146 -5BZ O27 H11 SINGLE n 0.970 0.0120 0.847 0.0200 -5BZ O28 H12 SINGLE n 0.970 0.0120 0.847 0.0200 -5BZ C23 H13 SINGLE n 1.089 0.0100 0.989 0.0162 -5BZ C25 H14 SINGLE n 1.089 0.0100 0.973 0.0146 -5BZ C25 H15 SINGLE n 1.089 0.0100 0.973 0.0146 -5BZ C25 H16 SINGLE n 1.089 0.0100 0.973 0.0146 -5BZ N20 H17 SINGLE n 1.016 0.0100 0.872 0.0200 -5BZ C11 H18 SINGLE n 1.089 0.0100 0.980 0.0164 -5BZ C11 H19 SINGLE n 1.089 0.0100 0.980 0.0164 -5BZ C14 H20 SINGLE n 1.082 0.0130 0.944 0.0175 -5BZ C16 H21 SINGLE n 1.082 0.0130 0.944 0.0175 -5BZ N9 H22 SINGLE n 1.016 0.0100 0.873 0.0200 -5BZ C2 H23 SINGLE n 1.089 0.0100 0.981 0.0185 -5BZ C2 H24 SINGLE n 1.089 0.0100 0.981 0.0185 -5BZ C3 H25 SINGLE n 1.089 0.0100 0.980 0.0188 -5BZ C3 H26 SINGLE n 1.089 0.0100 0.980 0.0188 -5BZ C31 H27 SINGLE n 1.089 0.0100 0.983 0.0183 -5BZ C31 H28 SINGLE n 1.089 0.0100 0.983 0.0183 -5BZ C33 H29 SINGLE n 1.048 0.0100 0.950 0.0200 +5BZ C32 C33 TRIPLE n 1.178 0.0132 1.178 0.0132 +5BZ C31 C32 SINGLE n 1.465 0.0110 1.465 0.0110 +5BZ C3 C31 SINGLE n 1.526 0.0200 1.526 0.0200 +5BZ C2 C3 SINGLE n 1.521 0.0160 1.521 0.0160 +5BZ C7 C2 SINGLE n 1.510 0.0100 1.510 0.0100 +5BZ C17 C16 DOUBLE y 1.386 0.0131 1.386 0.0131 +5BZ C15 C16 SINGLE y 1.375 0.0155 1.375 0.0155 +5BZ C7 O8 DOUBLE n 1.234 0.0183 1.234 0.0183 +5BZ C7 N9 SINGLE n 1.343 0.0101 1.343 0.0101 +5BZ C17 C12 SINGLE y 1.390 0.0116 1.390 0.0116 +5BZ C15 C14 DOUBLE y 1.376 0.0151 1.376 0.0151 +5BZ C10 N9 SINGLE n 1.454 0.0100 1.454 0.0100 +5BZ C11 C12 SINGLE n 1.509 0.0100 1.509 0.0100 +5BZ C13 C12 DOUBLE y 1.390 0.0116 1.390 0.0116 +5BZ C13 C14 SINGLE y 1.386 0.0131 1.386 0.0131 +5BZ C10 C11 SINGLE n 1.536 0.0156 1.536 0.0156 +5BZ C10 C18 SINGLE n 1.528 0.0110 1.528 0.0110 +5BZ C18 O19 DOUBLE n 1.235 0.0159 1.235 0.0159 +5BZ N20 C18 SINGLE n 1.336 0.0103 1.336 0.0103 +5BZ C23 C25 SINGLE n 1.519 0.0200 1.519 0.0200 +5BZ C21 N20 SINGLE n 1.456 0.0100 1.456 0.0100 +5BZ C24 C23 SINGLE n 1.519 0.0200 1.519 0.0200 +5BZ C22 C23 SINGLE n 1.525 0.0159 1.525 0.0159 +5BZ C21 C22 SINGLE n 1.530 0.0126 1.530 0.0126 +5BZ C21 B8 SINGLE n 1.580 0.0200 1.580 0.0200 +5BZ B8 O28 SINGLE n 1.366 0.0100 1.366 0.0100 +5BZ B8 O27 SINGLE n 1.366 0.0100 1.366 0.0100 +5BZ C10 H1 SINGLE n 1.092 0.0100 0.991 0.0200 +5BZ C13 H2 SINGLE n 1.085 0.0150 0.944 0.0143 +5BZ C15 H3 SINGLE n 1.085 0.0150 0.944 0.0170 +5BZ C17 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +5BZ C21 H5 SINGLE n 1.092 0.0100 0.991 0.0200 +5BZ C22 H6 SINGLE n 1.092 0.0100 0.982 0.0111 +5BZ C22 H7 SINGLE n 1.092 0.0100 0.982 0.0111 +5BZ C24 H8 SINGLE n 1.092 0.0100 0.972 0.0156 +5BZ C24 H9 SINGLE n 1.092 0.0100 0.972 0.0156 +5BZ C24 H10 SINGLE n 1.092 0.0100 0.972 0.0156 +5BZ O27 H11 SINGLE n 0.966 0.0059 0.901 0.0200 +5BZ O28 H12 SINGLE n 0.966 0.0059 0.901 0.0200 +5BZ C23 H13 SINGLE n 1.092 0.0100 0.992 0.0164 +5BZ C25 H14 SINGLE n 1.092 0.0100 0.972 0.0156 +5BZ C25 H15 SINGLE n 1.092 0.0100 0.972 0.0156 +5BZ C25 H16 SINGLE n 1.092 0.0100 0.972 0.0156 +5BZ N20 H17 SINGLE n 1.013 0.0120 0.872 0.0200 +5BZ C11 H18 SINGLE n 1.092 0.0100 0.979 0.0110 +5BZ C11 H19 SINGLE n 1.092 0.0100 0.979 0.0110 +5BZ C14 H20 SINGLE n 1.085 0.0150 0.944 0.0180 +5BZ C16 H21 SINGLE n 1.085 0.0150 0.944 0.0180 +5BZ N9 H22 SINGLE n 1.013 0.0120 0.872 0.0200 +5BZ C2 H23 SINGLE n 1.092 0.0100 0.981 0.0172 +5BZ C2 H24 SINGLE n 1.092 0.0100 0.981 0.0172 +5BZ C3 H25 SINGLE n 1.092 0.0100 0.981 0.0154 +5BZ C3 H26 SINGLE n 1.092 0.0100 0.981 0.0154 +5BZ C31 H27 SINGLE n 1.092 0.0100 0.979 0.0200 +5BZ C31 H28 SINGLE n 1.092 0.0100 0.979 0.0200 +5BZ C33 H29 SINGLE n 1.044 0.0220 0.953 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -150,103 +212,104 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5BZ C2 C7 O8 121.831 1.50 -5BZ C2 C7 N9 116.136 1.50 -5BZ O8 C7 N9 122.033 1.50 -5BZ N9 C10 C11 111.012 1.50 -5BZ N9 C10 C18 110.600 2.58 -5BZ N9 C10 H1 108.047 1.50 -5BZ C11 C10 C18 110.507 1.62 -5BZ C11 C10 H1 108.341 1.50 -5BZ C18 C10 H1 108.179 1.50 -5BZ C12 C13 C14 120.624 1.50 -5BZ C12 C13 H2 119.591 1.50 -5BZ C14 C13 H2 119.786 1.50 -5BZ C16 C15 C14 120.043 1.50 -5BZ C16 C15 H3 119.979 1.50 -5BZ C14 C15 H3 119.979 1.50 -5BZ C16 C17 C12 120.624 1.50 -5BZ C16 C17 H4 119.786 1.50 -5BZ C12 C17 H4 119.591 1.50 -5BZ N20 C21 C22 111.088 1.73 -5BZ N20 C21 B8 109.471 3.00 -5BZ N20 C21 H5 108.169 1.50 -5BZ C22 C21 B8 109.534 3.00 -5BZ C22 C21 H5 108.224 1.50 -5BZ B8 C21 H5 109.347 1.86 -5BZ C23 C22 C21 115.164 1.50 -5BZ C23 C22 H6 108.471 1.50 -5BZ C23 C22 H7 108.471 1.50 -5BZ C21 C22 H6 108.621 1.50 -5BZ C21 C22 H7 108.621 1.50 -5BZ H6 C22 H7 107.715 1.50 -5BZ C23 C24 H8 109.488 1.50 -5BZ C23 C24 H9 109.488 1.50 -5BZ C23 C24 H10 109.488 1.50 -5BZ H8 C24 H9 109.411 1.50 -5BZ H8 C24 H10 109.411 1.50 -5BZ H9 C24 H10 109.411 1.50 -5BZ C21 B8 O28 120.001 3.00 -5BZ C21 B8 O27 120.000 3.00 -5BZ O28 B8 O27 119.998 3.00 -5BZ B8 O27 H11 111.858 3.00 -5BZ B8 O28 H12 111.858 3.00 -5BZ C25 C23 C24 110.507 1.50 -5BZ C25 C23 C22 111.118 1.50 -5BZ C25 C23 H13 108.052 1.50 -5BZ C24 C23 C22 111.118 1.50 -5BZ C24 C23 H13 108.052 1.50 -5BZ C22 C23 H13 107.675 1.50 -5BZ C23 C25 H14 109.488 1.50 -5BZ C23 C25 H15 109.488 1.50 -5BZ C23 C25 H16 109.488 1.50 -5BZ H14 C25 H15 109.411 1.50 -5BZ H14 C25 H16 109.411 1.50 -5BZ H15 C25 H16 109.411 1.50 -5BZ C18 N20 C21 122.005 1.75 -5BZ C18 N20 H17 118.885 1.94 -5BZ C21 N20 H17 119.110 1.91 -5BZ C10 C18 O19 120.683 1.50 -5BZ C10 C18 N20 116.402 1.50 -5BZ O19 C18 N20 122.915 1.50 -5BZ C12 C11 C10 113.550 1.83 -5BZ C12 C11 H18 108.862 1.50 -5BZ C12 C11 H19 108.862 1.50 -5BZ C10 C11 H18 108.810 1.50 -5BZ C10 C11 H19 108.810 1.50 -5BZ H18 C11 H19 107.782 1.50 -5BZ C17 C12 C11 120.970 1.50 -5BZ C17 C12 C13 118.060 1.50 -5BZ C11 C12 C13 120.970 1.50 -5BZ C15 C14 C13 120.325 1.50 -5BZ C15 C14 H20 119.883 1.50 -5BZ C13 C14 H20 119.792 1.50 -5BZ C17 C16 C15 120.325 1.50 -5BZ C17 C16 H21 119.792 1.50 -5BZ C15 C16 H21 119.883 1.50 -5BZ C7 N9 C10 122.203 1.76 -5BZ C7 N9 H22 118.958 1.50 -5BZ C10 N9 H22 118.839 1.50 -5BZ C3 C2 C7 112.836 1.50 -5BZ C3 C2 H23 108.897 1.50 -5BZ C3 C2 H24 108.897 1.50 -5BZ C7 C2 H23 108.930 1.50 -5BZ C7 C2 H24 108.930 1.50 -5BZ H23 C2 H24 107.846 1.50 -5BZ C31 C3 C2 113.194 1.69 -5BZ C31 C3 H25 108.651 1.50 -5BZ C31 C3 H26 108.651 1.50 -5BZ C2 C3 H25 108.795 1.50 -5BZ C2 C3 H26 108.795 1.50 -5BZ H25 C3 H26 107.646 1.50 -5BZ C32 C31 C3 112.608 2.15 -5BZ C32 C31 H27 108.843 1.50 -5BZ C32 C31 H28 108.843 1.50 -5BZ C3 C31 H27 109.246 1.50 -5BZ C3 C31 H28 109.246 1.50 -5BZ H27 C31 H28 107.879 1.85 -5BZ C33 C32 C31 177.570 1.50 -5BZ C32 C33 H29 179.884 1.50 +5BZ C2 C7 O8 121.720 1.50 +5BZ C2 C7 N9 116.193 2.30 +5BZ O8 C7 N9 122.087 1.50 +5BZ N9 C10 C11 110.977 1.90 +5BZ N9 C10 C18 111.591 3.00 +5BZ N9 C10 H1 107.924 1.80 +5BZ C11 C10 C18 110.202 2.67 +5BZ C11 C10 H1 108.342 2.27 +5BZ C18 C10 H1 107.790 2.84 +5BZ C12 C13 C14 120.673 1.50 +5BZ C12 C13 H2 119.564 1.50 +5BZ C14 C13 H2 119.763 1.50 +5BZ C16 C15 C14 119.995 1.50 +5BZ C16 C15 H3 120.000 1.50 +5BZ C14 C15 H3 120.000 1.50 +5BZ C16 C17 C12 120.673 1.50 +5BZ C16 C17 H4 119.763 1.50 +5BZ C12 C17 H4 119.564 1.50 +5BZ N20 C21 C22 110.881 3.00 +5BZ N20 C21 B8 124.332 1.82 +5BZ N20 C21 H5 108.137 1.50 +5BZ C22 C21 B8 111.928 3.00 +5BZ C22 C21 H5 108.256 1.68 +5BZ B8 C21 H5 107.640 3.00 +5BZ C23 C22 C21 115.219 1.97 +5BZ C23 C22 H6 108.447 1.50 +5BZ C23 C22 H7 108.447 1.50 +5BZ C21 C22 H6 108.545 1.50 +5BZ C21 C22 H7 108.545 1.50 +5BZ H6 C22 H7 107.693 2.03 +5BZ C23 C24 H8 109.527 1.50 +5BZ C23 C24 H9 109.527 1.50 +5BZ C23 C24 H10 109.527 1.50 +5BZ H8 C24 H9 109.390 1.50 +5BZ H8 C24 H10 109.390 1.50 +5BZ H9 C24 H10 109.390 1.50 +5BZ C21 B8 O28 121.240 3.00 +5BZ C21 B8 O27 121.240 3.00 +5BZ O28 B8 O27 117.520 1.50 +5BZ B8 O27 H11 111.148 3.00 +5BZ B8 O28 H12 111.148 3.00 +5BZ C25 C23 C24 110.647 1.82 +5BZ C25 C23 C22 111.084 3.00 +5BZ C25 C23 H13 107.962 1.81 +5BZ C24 C23 C22 111.084 3.00 +5BZ C24 C23 H13 107.962 1.81 +5BZ C22 C23 H13 107.672 1.76 +5BZ C23 C25 H14 109.527 1.50 +5BZ C23 C25 H15 109.527 1.50 +5BZ C23 C25 H16 109.527 1.50 +5BZ H14 C25 H15 109.390 1.50 +5BZ H14 C25 H16 109.390 1.50 +5BZ H15 C25 H16 109.390 1.50 +5BZ C18 N20 C21 121.973 2.99 +5BZ C18 N20 H17 118.985 3.00 +5BZ C21 N20 H17 119.042 3.00 +5BZ C10 C18 O19 120.819 2.59 +5BZ C10 C18 N20 116.325 2.13 +5BZ O19 C18 N20 122.857 1.64 +5BZ C12 C11 C10 113.470 3.00 +5BZ C12 C11 H18 108.859 1.50 +5BZ C12 C11 H19 108.859 1.50 +5BZ C10 C11 H18 108.697 1.50 +5BZ C10 C11 H19 108.697 1.50 +5BZ H18 C11 H19 107.843 2.16 +5BZ C17 C12 C11 120.965 1.50 +5BZ C17 C12 C13 118.070 1.50 +5BZ C11 C12 C13 120.965 1.50 +5BZ C15 C14 C13 120.297 1.50 +5BZ C15 C14 H20 119.907 1.50 +5BZ C13 C14 H20 119.796 1.50 +5BZ C17 C16 C15 120.297 1.50 +5BZ C17 C16 H21 119.796 1.50 +5BZ C15 C16 H21 119.907 1.50 +5BZ C7 N9 C10 122.074 2.97 +5BZ C7 N9 H22 119.034 1.65 +5BZ C10 N9 H22 118.893 3.00 +5BZ C3 C2 C7 112.779 1.69 +5BZ C3 C2 H23 108.951 1.50 +5BZ C3 C2 H24 108.951 1.50 +5BZ C7 C2 H23 108.933 1.50 +5BZ C7 C2 H24 108.933 1.50 +5BZ H23 C2 H24 107.827 1.56 +5BZ C31 C3 C2 112.997 3.00 +5BZ C31 C3 H25 108.822 1.50 +5BZ C31 C3 H26 108.822 1.50 +5BZ C2 C3 H25 108.843 1.50 +5BZ C2 C3 H26 108.843 1.50 +5BZ H25 C3 H26 107.566 1.82 +5BZ C32 C31 C3 113.216 3.00 +5BZ C32 C31 H27 108.996 1.50 +5BZ C32 C31 H28 108.996 1.50 +5BZ C3 C31 H27 109.283 1.50 +5BZ C3 C31 H28 109.283 1.50 +5BZ H27 C31 H28 107.484 3.00 +5BZ C33 C32 C31 180.000 3.00 +5BZ C32 C33 H29 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -257,31 +320,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5BZ sp2_sp2_1 C2 C7 N9 C10 180.000 5.0 2 -5BZ sp2_sp3_2 O8 C7 C2 C3 120.000 10.0 6 -5BZ sp3_sp3_34 C24 C23 C25 H14 60.000 10.0 3 -5BZ sp2_sp2_5 C10 C18 N20 C21 180.000 5.0 2 -5BZ sp2_sp3_14 C17 C12 C11 C10 -90.000 10.0 6 -5BZ sp2_sp3_19 O19 C18 C10 N9 0.000 10.0 6 -5BZ sp3_sp3_22 N9 C10 C11 C12 180.000 10.0 3 -5BZ sp2_sp3_7 C7 N9 C10 C11 0.000 10.0 6 -5BZ sp3_sp3_13 C7 C2 C3 C31 180.000 10.0 3 -5BZ sp3_sp3_4 C2 C3 C31 C32 180.000 10.0 3 -5BZ sp3_sp3_1 C33 C32 C31 C3 180.000 10.0 3 -5BZ other_tor_1 C31 C32 C33 H29 180.000 10.0 1 -5BZ const_sp2_sp2_3 C11 C12 C13 C14 180.000 5.0 2 -5BZ const_21 C12 C13 C14 C15 0.000 10.0 2 -5BZ const_17 C13 C14 C15 C16 0.000 10.0 2 -5BZ const_13 C14 C15 C16 C17 0.000 10.0 2 -5BZ const_sp2_sp2_7 C11 C12 C17 C16 180.000 5.0 2 -5BZ const_sp2_sp2_9 C15 C16 C17 C12 0.000 5.0 2 -5BZ sp2_sp3_25 C18 N20 C21 C22 0.000 10.0 6 -5BZ sp3_sp3_58 N20 C21 C22 C23 180.000 10.0 3 -5BZ sp3_sp3_67 O28 B8 C21 N20 180.000 10.0 3 -5BZ sp3_sp3_50 C21 C22 C23 C25 -60.000 10.0 3 -5BZ sp3_sp3_40 C25 C23 C24 H8 180.000 10.0 3 -5BZ sp3_sp3_73 C21 B8 O28 H12 180.000 10.0 3 -5BZ sp3_sp3_75 C21 B8 O27 H11 180.000 10.0 3 +5BZ sp2_sp2_1 C2 C7 N9 C10 180.000 5.0 2 +5BZ sp2_sp3_1 O8 C7 C2 C3 120.000 20.0 6 +5BZ sp3_sp3_1 C24 C23 C25 H14 60.000 10.0 3 +5BZ sp2_sp2_2 C10 C18 N20 C21 180.000 5.0 2 +5BZ sp2_sp3_2 C17 C12 C11 C10 -90.000 20.0 6 +5BZ sp2_sp3_3 O19 C18 C10 N9 0.000 20.0 6 +5BZ sp3_sp3_2 N9 C10 C11 C12 180.000 10.0 3 +5BZ sp2_sp3_4 C7 N9 C10 C11 0.000 20.0 6 +5BZ sp3_sp3_3 C7 C2 C3 C31 180.000 10.0 3 +5BZ sp3_sp3_4 C2 C3 C31 C32 180.000 10.0 3 +5BZ const_0 C11 C12 C13 C14 180.000 0.0 1 +5BZ const_1 C12 C13 C14 C15 0.000 0.0 1 +5BZ const_2 C13 C14 C15 C16 0.000 0.0 1 +5BZ const_3 C14 C15 C16 C17 0.000 0.0 1 +5BZ const_4 C11 C12 C17 C16 180.000 0.0 1 +5BZ const_5 C15 C16 C17 C12 0.000 0.0 1 +5BZ sp2_sp3_5 C18 N20 C21 C22 0.000 20.0 6 +5BZ sp3_sp3_5 N20 C21 C22 C23 180.000 10.0 3 +5BZ sp2_sp3_6 O28 B8 C21 N20 0.000 20.0 6 +5BZ sp3_sp3_6 C21 C22 C23 C25 -60.000 10.0 3 +5BZ sp3_sp3_7 C25 C23 C24 H8 180.000 10.0 3 +5BZ sp2_sp2_3 C21 B8 O28 H12 180.000 5.0 2 +5BZ sp2_sp2_4 C21 B8 O27 H11 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -290,64 +352,79 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -5BZ chir_1 C10 N9 C18 C11 positive -5BZ chir_2 C21 N20 C22 B8 negative -5BZ chir_3 C23 C22 C25 C24 both +5BZ chir_1 C10 N9 C18 C11 positive +5BZ chir_2 C21 N20 C22 B8 negative +5BZ chir_3 C23 C22 C25 C24 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5BZ plan-1 C11 0.020 -5BZ plan-1 C12 0.020 -5BZ plan-1 C13 0.020 -5BZ plan-1 C14 0.020 -5BZ plan-1 C15 0.020 -5BZ plan-1 C16 0.020 -5BZ plan-1 C17 0.020 -5BZ plan-1 H2 0.020 -5BZ plan-1 H20 0.020 -5BZ plan-1 H21 0.020 -5BZ plan-1 H3 0.020 -5BZ plan-1 H4 0.020 -5BZ plan-2 C2 0.020 -5BZ plan-2 C7 0.020 -5BZ plan-2 N9 0.020 -5BZ plan-2 O8 0.020 -5BZ plan-3 B8 0.020 -5BZ plan-3 C21 0.020 -5BZ plan-3 O27 0.020 -5BZ plan-3 O28 0.020 -5BZ plan-4 C18 0.020 -5BZ plan-4 C21 0.020 -5BZ plan-4 H17 0.020 -5BZ plan-4 N20 0.020 -5BZ plan-5 C10 0.020 -5BZ plan-5 C18 0.020 -5BZ plan-5 N20 0.020 -5BZ plan-5 O19 0.020 -5BZ plan-6 C10 0.020 -5BZ plan-6 C7 0.020 -5BZ plan-6 H22 0.020 -5BZ plan-6 N9 0.020 +5BZ plan-1 C11 0.020 +5BZ plan-1 C12 0.020 +5BZ plan-1 C13 0.020 +5BZ plan-1 C14 0.020 +5BZ plan-1 C15 0.020 +5BZ plan-1 C16 0.020 +5BZ plan-1 C17 0.020 +5BZ plan-1 H2 0.020 +5BZ plan-1 H20 0.020 +5BZ plan-1 H21 0.020 +5BZ plan-1 H3 0.020 +5BZ plan-1 H4 0.020 +5BZ plan-2 C2 0.020 +5BZ plan-2 C7 0.020 +5BZ plan-2 N9 0.020 +5BZ plan-2 O8 0.020 +5BZ plan-3 B8 0.020 +5BZ plan-3 C21 0.020 +5BZ plan-3 O27 0.020 +5BZ plan-3 O28 0.020 +5BZ plan-4 C18 0.020 +5BZ plan-4 C21 0.020 +5BZ plan-4 H17 0.020 +5BZ plan-4 N20 0.020 +5BZ plan-5 C10 0.020 +5BZ plan-5 C18 0.020 +5BZ plan-5 N20 0.020 +5BZ plan-5 O19 0.020 +5BZ plan-6 C10 0.020 +5BZ plan-6 C7 0.020 +5BZ plan-6 H22 0.020 +5BZ plan-6 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5BZ ring-1 C13 YES +5BZ ring-1 C15 YES +5BZ ring-1 C17 YES +5BZ ring-1 C12 YES +5BZ ring-1 C14 YES +5BZ ring-1 C16 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5BZ InChI InChI 1.03 InChI=1S/C20H29BN2O4/c1-4-5-7-12-19(24)22-17(14-16-10-8-6-9-11-16)20(25)23-18(21(26)27)13-15(2)3/h1,6,8-11,15,17-18,26-27H,5,7,12-14H2,2-3H3,(H,22,24)(H,23,25)/t17-,18-/m0/s1 -5BZ InChIKey InChI 1.03 MJBNWYBMEIYIHG-ROUUACIJSA-N -5BZ SMILES_CANONICAL CACTVS 3.385 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC#C)B(O)O -5BZ SMILES CACTVS 3.385 CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)CCCC#C)B(O)O -5BZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 B([C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC#C)(O)O -5BZ SMILES "OpenEye OEToolkits" 2.0.5 B(C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CCCC#C)(O)O +5BZ InChI InChI 1.03 "InChI=1S/C20H29BN2O4/c1-4-5-7-12-19(24)22-17(14-16-10-8-6-9-11-16)20(25)23-18(21(26)27)13-15(2)3/h1,6,8-11,15,17-18,26-27H,5,7,12-14H2,2-3H3,(H,22,24)(H,23,25)/t17-,18-/m0/s1" +5BZ InChIKey InChI 1.03 MJBNWYBMEIYIHG-ROUUACIJSA-N +5BZ SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC#C)B(O)O" +5BZ SMILES CACTVS 3.385 "CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)CCCC#C)B(O)O" +5BZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "B([C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC#C)(O)O" +5BZ SMILES "OpenEye OEToolkits" 2.0.5 "B(C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CCCC#C)(O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5BZ acedrg 243 "dictionary generator" -5BZ acedrg_database 11 "data source" -5BZ rdkit 2017.03.2 "Chemoinformatics tool" -5BZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5BZ acedrg 326 "dictionary generator" +5BZ acedrg_database 12 "data source" +5BZ rdkit 2023.03.3 "Chemoinformatics tool" +5BZ servalcat 0.4.120 'optimization tool' diff --git a/5/5CN.cif b/5/5CN.cif index b2e88acb5..bac6cf425 100644 --- a/5/5CN.cif +++ b/5/5CN.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,123 +7,176 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5CN 5CN "5-CYANO-FURAN-2-CARBOXYLIC ACID [5-HYDROXYMETHYL-2-(4-METHYL-PIPERIDIN-1-YL)-PHENYL]-AMIDE" NON-POLYMER 46 25 . -# +5CN 5CN "5-CYANO-FURAN-2-CARBOXYLIC ACID [5-HYDROXYMETHYL-2-(4-METHYL-PIPERIDIN-1-YL)-PHENYL]-AMIDE" NON-POLYMER 46 25 . + data_comp_5CN -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5CN C1 C CR6 0 4.797 29.857 6.688 -5CN C2 C CR16 0 4.215 30.992 7.257 -5CN C3 C CR16 0 4.092 31.112 8.632 -5CN C7 C CH2 0 6.388 28.502 3.730 -5CN C8 C CH2 0 6.232 29.733 4.603 -5CN C9 C CH2 0 3.764 29.571 4.396 -5CN C10 C CH2 0 3.915 28.338 3.526 -5CN C11 C CH1 0 5.229 28.344 2.755 -5CN C12 C CH3 0 5.383 27.100 1.888 -5CN C13 C CH2 0 4.404 30.253 10.978 -5CN C14 C C 0 7.097 27.195 7.289 -5CN C15 C CR5 0 7.434 25.909 6.654 -5CN C16 C CR15 0 8.551 25.154 6.698 -5CN C19 C CSP 0 6.287 23.307 4.547 -5CN C4 C CR6 0 4.541 30.114 9.485 -5CN C5 C CR16 0 5.122 28.973 8.937 -5CN C6 C CR6 0 5.253 28.839 7.558 -5CN N1 N NR6 0 4.925 29.720 5.310 -5CN O1 O OH1 0 3.104 29.897 11.425 -5CN N2 N NH1 0 5.848 27.671 7.035 -5CN O2 O O 0 7.930 27.761 7.991 -5CN C17 C CR15 0 8.331 24.027 5.909 -5CN C18 C CR5 0 7.051 24.140 5.401 -5CN O3 O O2 0 6.496 25.297 5.858 -5CN N3 N NSP 0 5.684 22.644 3.828 -5CN H2 H H 0 3.904 31.683 6.683 -5CN H3 H H 0 3.696 31.889 8.992 -5CN H71 H H 0 7.222 28.564 3.226 -5CN H72 H H 0 6.439 27.707 4.296 -5CN H81 H H 0 6.959 29.761 5.261 -5CN H82 H H 0 6.290 30.538 4.045 -5CN H91 H H 0 2.940 29.499 4.923 -5CN H92 H H 0 3.696 30.366 3.826 -5CN H101 H H 0 3.173 28.295 2.891 -5CN H102 H H 0 3.877 27.538 4.085 -5CN H11 H H 0 5.226 29.130 2.161 -5CN H121 H H 0 4.530 26.878 1.481 -5CN H122 H H 0 5.681 26.356 2.436 -5CN H123 H H 0 6.038 27.268 1.191 -5CN H131 H H 0 4.589 31.179 11.234 -5CN H132 H H 0 5.063 29.679 11.419 -5CN H16 H H 0 9.335 25.351 7.172 -5CN H5 H H 0 5.432 28.287 9.503 -5CN HO1 H H 0 2.977 30.238 12.192 -5CN HN2 H H 0 5.351 27.204 6.484 -5CN H17 H H 0 8.945 23.331 5.761 +5CN C1 C1 C CR6 0 4.898 29.768 6.637 +5CN C2 C2 C CR16 0 4.140 30.809 7.195 +5CN C3 C3 C CR16 0 3.977 30.956 8.558 +5CN C7 C7 C CH2 0 6.108 28.258 3.495 +5CN C8 C8 C CH2 0 6.269 29.418 4.475 +5CN C9 C9 C CH2 0 3.839 29.929 4.289 +5CN C10 C10 C CH2 0 3.664 28.787 3.293 +5CN C11 C11 C CH1 0 4.951 28.488 2.513 +5CN C12 C12 C CH3 0 4.778 27.324 1.535 +5CN C13 C13 C CH2 0 4.304 30.218 10.945 +5CN C14 C14 C C 0 7.194 26.974 7.696 +5CN C15 C15 C CR5 0 7.532 25.703 7.030 +5CN C16 C16 C CR15 0 8.478 24.781 7.293 +5CN C19 C19 C CSP 0 6.738 23.512 4.411 +5CN C4 C4 C CR6 0 4.512 30.056 9.461 +5CN C5 C5 C CR16 0 5.235 28.988 8.967 +5CN C6 C6 C CR6 0 5.466 28.847 7.598 +5CN N1 N1 N NH0 0 5.004 29.719 5.195 +5CN O1 O1 O OH1 0 3.169 29.493 11.398 +5CN N2 N2 N NH1 0 6.180 27.704 7.144 +5CN O2 O2 O O 0 7.816 27.294 8.706 +5CN C17 C17 C CR15 0 8.367 23.775 6.362 +5CN C18 C18 C CR5 0 7.325 24.128 5.536 +5CN O3 O3 O O 0 6.801 25.316 5.935 +5CN N3 N3 N NSP 0 6.264 23.014 3.505 +5CN H2 H2 H H 0 3.778 31.462 6.609 +5CN H3 H3 H H 0 3.477 31.688 8.881 +5CN H71 H71 H H 0 6.941 28.148 2.993 +5CN H72 H72 H H 0 5.951 27.433 3.999 +5CN H81 H81 H H 0 6.560 30.221 3.981 +5CN H82 H82 H H 0 6.975 29.198 5.125 +5CN H91 H91 H H 0 3.014 30.007 4.822 +5CN H92 H92 H H 0 3.958 30.775 3.796 +5CN H101 H101 H H 0 2.953 29.023 2.662 +5CN H102 H102 H H 0 3.379 27.983 3.776 +5CN H11 H11 H H 0 5.170 29.294 1.972 +5CN H121 H121 H H 0 4.570 26.508 2.023 +5CN H122 H122 H H 0 5.598 27.195 1.029 +5CN H123 H123 H H 0 4.054 27.520 0.915 +5CN H131 H131 H H 0 4.185 31.169 11.158 +5CN H132 H132 H H 0 5.100 29.900 11.424 +5CN H16 H16 H H 0 9.107 24.817 7.994 +5CN H5 H5 H H 0 5.605 28.368 9.569 +5CN HO1 HO1 H H 0 3.083 29.608 12.236 +5CN HN2 HN2 H H 0 5.863 27.365 6.410 +5CN H17 H17 H H 0 8.898 23.000 6.302 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5CN C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(N[6]C[6]2){1|C<3>,2|C<4>,6|H<1>} +5CN C2 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|C<3>,1|N<3>,3|C<4>} +5CN C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +5CN C7 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +5CN C8 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{2|C<3>,2|C<4>,3|H<1>} +5CN C9 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{2|C<3>,2|C<4>,3|H<1>} +5CN C10 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +5CN C11 C[6](C[6]C[6]HH)2(CH3)(H){1|N<3>,4|H<1>} +5CN C12 C(C[6]C[6]2H)(H)3 +5CN C13 C(C[6a]C[6a]2)(OH)(H)2 +5CN C14 C(C[5a]C[5a]O[5a])(NC[6a]H)(O) +5CN C15 C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){1|C<2>,1|H<1>} +5CN C16 C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<2>} +5CN C19 C(C[5a]C[5a]O[5a])(N) +5CN C4 C[6a](C[6a]C[6a]H)2(CHHO){1|C<3>,1|H<1>,1|N<3>} +5CN C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +5CN C6 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(NCH){1|C<3>,1|H<1>,3|C<4>} +5CN N1 N[6](C[6a]C[6a]2)(C[6]C[6]HH)2{1|C<4>,1|N<3>,2|C<3>,5|H<1>} +5CN O1 O(CC[6a]HH)(H) +5CN N2 N(C[6a]C[6a]2)(CC[5a]O)(H) +5CN O2 O(CC[5a]N) +5CN C17 C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>} +5CN C18 C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN){1|C<3>,1|H<1>} +5CN O3 O[5a](C[5a]C[5a]C)2{2|H<1>} +5CN N3 N(CC[5a]) +5CN H2 H(C[6a]C[6a]2) +5CN H3 H(C[6a]C[6a]2) +5CN H71 H(C[6]C[6]2H) +5CN H72 H(C[6]C[6]2H) +5CN H81 H(C[6]C[6]N[6]H) +5CN H82 H(C[6]C[6]N[6]H) +5CN H91 H(C[6]C[6]N[6]H) +5CN H92 H(C[6]C[6]N[6]H) +5CN H101 H(C[6]C[6]2H) +5CN H102 H(C[6]C[6]2H) +5CN H11 H(C[6]C[6]2C) +5CN H121 H(CC[6]HH) +5CN H122 H(CC[6]HH) +5CN H123 H(CC[6]HH) +5CN H131 H(CC[6a]HO) +5CN H132 H(CC[6a]HO) +5CN H16 H(C[5a]C[5a]2) +5CN H5 H(C[6a]C[6a]2) +5CN HO1 H(OC) +5CN HN2 H(NC[6a]C) +5CN H17 H(C[5a]C[5a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5CN C1 N1 SINGLE n 1.384 0.0200 1.384 0.0200 -5CN C1 C2 DOUBLE y 1.393 0.0100 1.393 0.0100 -5CN C1 C6 SINGLE y 1.410 0.0100 1.410 0.0100 -5CN C2 C3 SINGLE y 1.381 0.0109 1.381 0.0109 -5CN C3 C4 DOUBLE y 1.383 0.0105 1.383 0.0105 -5CN C7 C11 SINGLE n 1.522 0.0100 1.522 0.0100 -5CN C7 C8 SINGLE n 1.512 0.0167 1.512 0.0167 -5CN C8 N1 SINGLE n 1.475 0.0200 1.475 0.0200 -5CN C9 C10 SINGLE n 1.512 0.0167 1.512 0.0167 -5CN C9 N1 SINGLE n 1.475 0.0200 1.475 0.0200 -5CN C10 C11 SINGLE n 1.522 0.0100 1.522 0.0100 -5CN C11 C12 SINGLE n 1.524 0.0100 1.524 0.0100 -5CN C13 C4 SINGLE n 1.505 0.0100 1.505 0.0100 -5CN C13 O1 SINGLE n 1.420 0.0138 1.420 0.0138 -5CN C14 C15 SINGLE n 1.471 0.0100 1.471 0.0100 -5CN C14 N2 SINGLE n 1.357 0.0100 1.357 0.0100 -5CN C14 O2 DOUBLE n 1.227 0.0100 1.227 0.0100 -5CN C15 O3 SINGLE y 1.373 0.0127 1.373 0.0127 -5CN C15 C16 DOUBLE y 1.345 0.0126 1.345 0.0126 -5CN C16 C17 SINGLE y 1.388 0.0200 1.388 0.0200 -5CN C19 N3 TRIPLE n 1.149 0.0200 1.149 0.0200 -5CN C19 C18 SINGLE n 1.417 0.0200 1.417 0.0200 -5CN C4 C5 SINGLE y 1.390 0.0100 1.390 0.0100 -5CN C5 C6 DOUBLE y 1.389 0.0100 1.389 0.0100 -5CN C6 N2 SINGLE n 1.410 0.0100 1.410 0.0100 -5CN C17 C18 DOUBLE y 1.385 0.0125 1.385 0.0125 -5CN C18 O3 SINGLE y 1.364 0.0102 1.364 0.0102 -5CN C2 H2 SINGLE n 1.082 0.0130 0.950 0.0100 -5CN C3 H3 SINGLE n 1.082 0.0130 0.943 0.0173 -5CN C7 H71 SINGLE n 1.089 0.0100 0.977 0.0102 -5CN C7 H72 SINGLE n 1.089 0.0100 0.977 0.0102 -5CN C8 H81 SINGLE n 1.089 0.0100 0.981 0.0110 -5CN C8 H82 SINGLE n 1.089 0.0100 0.981 0.0110 -5CN C9 H91 SINGLE n 1.089 0.0100 0.981 0.0110 -5CN C9 H92 SINGLE n 1.089 0.0100 0.981 0.0110 -5CN C10 H101 SINGLE n 1.089 0.0100 0.977 0.0102 -5CN C10 H102 SINGLE n 1.089 0.0100 0.977 0.0102 -5CN C11 H11 SINGLE n 1.089 0.0100 0.985 0.0132 -5CN C12 H121 SINGLE n 1.089 0.0100 0.971 0.0171 -5CN C12 H122 SINGLE n 1.089 0.0100 0.971 0.0171 -5CN C12 H123 SINGLE n 1.089 0.0100 0.971 0.0171 -5CN C13 H131 SINGLE n 1.089 0.0100 0.979 0.0179 -5CN C13 H132 SINGLE n 1.089 0.0100 0.979 0.0179 -5CN C16 H16 SINGLE n 1.082 0.0130 0.937 0.0166 -5CN C5 H5 SINGLE n 1.082 0.0130 0.942 0.0139 -5CN O1 HO1 SINGLE n 0.970 0.0120 0.849 0.0200 -5CN N2 HN2 SINGLE n 1.016 0.0100 0.874 0.0200 -5CN C17 H17 SINGLE n 1.082 0.0130 0.940 0.0133 +5CN C1 N1 SINGLE n 1.418 0.0130 1.418 0.0130 +5CN C1 C2 DOUBLE y 1.393 0.0100 1.393 0.0100 +5CN C1 C6 SINGLE y 1.408 0.0165 1.408 0.0165 +5CN C2 C3 SINGLE y 1.382 0.0102 1.382 0.0102 +5CN C3 C4 DOUBLE y 1.387 0.0100 1.387 0.0100 +5CN C7 C11 SINGLE n 1.526 0.0100 1.526 0.0100 +5CN C7 C8 SINGLE n 1.520 0.0100 1.520 0.0100 +5CN C8 N1 SINGLE n 1.466 0.0130 1.466 0.0130 +5CN C9 C10 SINGLE n 1.520 0.0100 1.520 0.0100 +5CN C9 N1 SINGLE n 1.466 0.0130 1.466 0.0130 +5CN C10 C11 SINGLE n 1.526 0.0100 1.526 0.0100 +5CN C11 C12 SINGLE n 1.525 0.0100 1.525 0.0100 +5CN C13 C4 SINGLE n 1.506 0.0100 1.506 0.0100 +5CN C13 O1 SINGLE n 1.421 0.0182 1.421 0.0182 +5CN C14 C15 SINGLE n 1.471 0.0100 1.471 0.0100 +5CN C14 N2 SINGLE n 1.357 0.0100 1.357 0.0100 +5CN C14 O2 DOUBLE n 1.228 0.0100 1.228 0.0100 +5CN C15 O3 SINGLE y 1.370 0.0106 1.370 0.0106 +5CN C15 C16 DOUBLE y 1.343 0.0100 1.343 0.0100 +5CN C16 C17 SINGLE y 1.369 0.0200 1.369 0.0200 +5CN C19 N3 TRIPLE n 1.137 0.0166 1.137 0.0166 +5CN C19 C18 SINGLE n 1.411 0.0200 1.411 0.0200 +5CN C4 C5 SINGLE y 1.385 0.0100 1.385 0.0100 +5CN C5 C6 DOUBLE y 1.391 0.0100 1.391 0.0100 +5CN C6 N2 SINGLE n 1.412 0.0115 1.412 0.0115 +5CN C17 C18 DOUBLE y 1.387 0.0200 1.387 0.0200 +5CN C18 O3 SINGLE y 1.366 0.0156 1.366 0.0156 +5CN C2 H2 SINGLE n 1.085 0.0150 0.950 0.0100 +5CN C3 H3 SINGLE n 1.085 0.0150 0.944 0.0143 +5CN C7 H71 SINGLE n 1.092 0.0100 0.979 0.0100 +5CN C7 H72 SINGLE n 1.092 0.0100 0.979 0.0100 +5CN C8 H81 SINGLE n 1.092 0.0100 0.986 0.0112 +5CN C8 H82 SINGLE n 1.092 0.0100 0.986 0.0112 +5CN C9 H91 SINGLE n 1.092 0.0100 0.986 0.0112 +5CN C9 H92 SINGLE n 1.092 0.0100 0.986 0.0112 +5CN C10 H101 SINGLE n 1.092 0.0100 0.979 0.0100 +5CN C10 H102 SINGLE n 1.092 0.0100 0.979 0.0100 +5CN C11 H11 SINGLE n 1.092 0.0100 0.994 0.0140 +5CN C12 H121 SINGLE n 1.092 0.0100 0.972 0.0143 +5CN C12 H122 SINGLE n 1.092 0.0100 0.972 0.0143 +5CN C12 H123 SINGLE n 1.092 0.0100 0.972 0.0143 +5CN C13 H131 SINGLE n 1.092 0.0100 0.981 0.0179 +5CN C13 H132 SINGLE n 1.092 0.0100 0.981 0.0179 +5CN C16 H16 SINGLE n 1.085 0.0150 0.942 0.0134 +5CN C5 H5 SINGLE n 1.085 0.0150 0.941 0.0133 +5CN O1 HO1 SINGLE n 0.972 0.0180 0.850 0.0200 +5CN N2 HN2 SINGLE n 1.013 0.0120 0.871 0.0200 +5CN C17 H17 SINGLE n 1.085 0.0150 0.942 0.0176 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -132,90 +184,91 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5CN N1 C1 C2 121.942 1.79 -5CN N1 C1 C6 119.839 1.50 -5CN C2 C1 C6 118.218 2.56 -5CN C1 C2 C3 120.244 1.50 -5CN C1 C2 H2 119.135 2.95 -5CN C3 C2 H2 120.621 1.50 -5CN C2 C3 C4 120.946 1.50 -5CN C2 C3 H3 119.317 1.50 -5CN C4 C3 H3 119.737 1.50 -5CN C11 C7 C8 111.945 1.50 -5CN C11 C7 H71 109.139 1.50 -5CN C11 C7 H72 109.139 1.50 -5CN C8 C7 H71 109.561 1.50 -5CN C8 C7 H72 109.561 1.50 -5CN H71 C7 H72 107.890 1.50 -5CN C7 C8 N1 110.478 1.50 -5CN C7 C8 H81 109.381 1.50 -5CN C7 C8 H82 109.381 1.50 -5CN N1 C8 H81 109.189 1.50 -5CN N1 C8 H82 109.189 1.50 -5CN H81 C8 H82 108.202 1.50 -5CN C10 C9 N1 110.478 1.50 -5CN C10 C9 H91 109.381 1.50 -5CN C10 C9 H92 109.381 1.50 -5CN N1 C9 H91 109.189 1.50 -5CN N1 C9 H92 109.189 1.50 -5CN H91 C9 H92 108.202 1.50 -5CN C9 C10 C11 111.945 1.50 -5CN C9 C10 H101 109.561 1.50 -5CN C9 C10 H102 109.561 1.50 -5CN C11 C10 H101 109.139 1.50 -5CN C11 C10 H102 109.139 1.50 -5CN H101 C10 H102 107.890 1.50 -5CN C7 C11 C10 109.365 1.50 -5CN C7 C11 C12 111.853 1.50 -5CN C7 C11 H11 107.894 1.50 -5CN C10 C11 C12 111.853 1.50 -5CN C10 C11 H11 107.894 1.50 -5CN C12 C11 H11 108.049 1.50 -5CN C11 C12 H121 109.597 1.50 -5CN C11 C12 H122 109.597 1.50 -5CN C11 C12 H123 109.597 1.50 -5CN H121 C12 H122 109.342 1.50 -5CN H121 C12 H123 109.342 1.50 -5CN H122 C12 H123 109.342 1.50 -5CN C4 C13 O1 111.861 1.83 -5CN C4 C13 H131 109.239 1.50 -5CN C4 C13 H132 109.239 1.50 -5CN O1 C13 H131 109.107 1.50 -5CN O1 C13 H132 109.107 1.50 -5CN H131 C13 H132 107.986 1.50 -5CN C15 C14 N2 114.755 1.58 -5CN C15 C14 O2 120.303 1.50 -5CN N2 C14 O2 124.942 1.50 -5CN C14 C15 O3 118.641 1.80 -5CN C14 C15 C16 132.219 1.50 -5CN O3 C15 C16 109.140 1.50 -5CN C15 C16 C17 106.843 1.50 -5CN C15 C16 H16 126.670 1.50 -5CN C17 C16 H16 126.487 1.50 -5CN N3 C19 C18 178.257 1.50 -5CN C3 C4 C13 121.022 1.50 -5CN C3 C4 C5 118.769 1.50 -5CN C13 C4 C5 120.210 1.50 -5CN C4 C5 C6 120.596 1.50 -5CN C4 C5 H5 119.782 1.50 -5CN C6 C5 H5 119.622 1.50 -5CN C1 C6 C5 121.227 1.50 -5CN C1 C6 N2 119.160 2.04 -5CN C5 C6 N2 119.612 3.00 -5CN C1 N1 C8 123.474 1.63 -5CN C1 N1 C9 123.474 1.63 -5CN C8 N1 C9 113.053 1.54 -5CN C13 O1 HO1 108.716 3.00 -5CN C14 N2 C6 127.121 2.35 -5CN C14 N2 HN2 116.501 1.81 -5CN C6 N2 HN2 116.378 2.05 -5CN C16 C17 C18 106.666 1.50 -5CN C16 C17 H17 125.910 1.50 -5CN C18 C17 H17 127.424 2.63 -5CN C19 C18 C17 131.763 2.67 -5CN C19 C18 O3 118.688 1.50 -5CN C17 C18 O3 109.549 1.50 -5CN C15 O3 C18 107.801 2.29 +5CN N1 C1 C2 121.118 2.31 +5CN N1 C1 C6 121.001 3.00 +5CN C2 C1 C6 117.881 3.00 +5CN C1 C2 C3 120.081 1.50 +5CN C1 C2 H2 119.114 3.00 +5CN C3 C2 H2 120.805 1.50 +5CN C2 C3 C4 121.656 1.50 +5CN C2 C3 H3 119.056 1.50 +5CN C4 C3 H3 119.288 1.50 +5CN C11 C7 C8 111.339 1.50 +5CN C11 C7 H71 109.211 1.50 +5CN C11 C7 H72 109.211 1.50 +5CN C8 C7 H71 109.321 1.50 +5CN C8 C7 H72 109.321 1.50 +5CN H71 C7 H72 107.941 1.50 +5CN C7 C8 N1 110.495 1.50 +5CN C7 C8 H81 109.494 1.50 +5CN C7 C8 H82 109.494 1.50 +5CN N1 C8 H81 109.518 1.50 +5CN N1 C8 H82 109.518 1.50 +5CN H81 C8 H82 108.210 1.50 +5CN C10 C9 N1 110.495 1.50 +5CN C10 C9 H91 109.494 1.50 +5CN C10 C9 H92 109.494 1.50 +5CN N1 C9 H91 109.518 1.50 +5CN N1 C9 H92 109.518 1.50 +5CN H91 C9 H92 108.210 1.50 +5CN C9 C10 C11 111.339 1.50 +5CN C9 C10 H101 109.321 1.50 +5CN C9 C10 H102 109.321 1.50 +5CN C11 C10 H101 109.211 1.50 +5CN C11 C10 H102 109.211 1.50 +5CN H101 C10 H102 107.941 1.50 +5CN C7 C11 C10 109.302 1.50 +5CN C7 C11 C12 111.660 1.50 +5CN C7 C11 H11 108.050 1.50 +5CN C10 C11 C12 111.660 1.50 +5CN C10 C11 H11 108.050 1.50 +5CN C12 C11 H11 108.002 1.54 +5CN C11 C12 H121 109.607 1.50 +5CN C11 C12 H122 109.607 1.50 +5CN C11 C12 H123 109.607 1.50 +5CN H121 C12 H122 109.302 2.22 +5CN H121 C12 H123 109.302 2.22 +5CN H122 C12 H123 109.302 2.22 +5CN C4 C13 O1 111.793 3.00 +5CN C4 C13 H131 109.227 1.50 +5CN C4 C13 H132 109.227 1.50 +5CN O1 C13 H131 109.153 1.50 +5CN O1 C13 H132 109.153 1.50 +5CN H131 C13 H132 107.993 1.50 +5CN C15 C14 N2 114.775 2.49 +5CN C15 C14 O2 120.271 1.50 +5CN N2 C14 O2 124.969 1.50 +5CN C14 C15 O3 118.457 3.00 +5CN C14 C15 C16 132.378 1.50 +5CN O3 C15 C16 109.165 1.50 +5CN C15 C16 C17 107.003 1.50 +5CN C15 C16 H16 126.574 1.50 +5CN C17 C16 H16 126.423 1.50 +5CN N3 C19 C18 180.000 3.00 +5CN C3 C4 C13 120.890 1.50 +5CN C3 C4 C5 119.036 1.50 +5CN C13 C4 C5 120.074 1.50 +5CN C4 C5 C6 120.479 1.50 +5CN C4 C5 H5 119.837 1.50 +5CN C6 C5 H5 119.684 1.50 +5CN C1 C6 C5 120.867 2.33 +5CN C1 C6 N2 117.603 1.50 +5CN C5 C6 N2 121.529 3.00 +5CN C1 N1 C8 121.966 3.00 +5CN C1 N1 C9 121.966 3.00 +5CN C8 N1 C9 116.068 2.38 +5CN C13 O1 HO1 109.007 3.00 +5CN C14 N2 C6 127.012 3.00 +5CN C14 N2 HN2 116.562 3.00 +5CN C6 N2 HN2 116.424 3.00 +5CN C16 C17 C18 106.387 1.50 +5CN C16 C17 H17 126.824 1.50 +5CN C18 C17 H17 126.790 1.50 +5CN C19 C18 C17 132.549 1.50 +5CN C19 C18 O3 116.660 1.50 +5CN C17 C18 O3 110.791 1.50 +5CN C15 O3 C18 106.654 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -226,31 +279,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5CN const_15 N1 C1 C2 C3 180.000 10.0 2 -5CN const_36 N1 C1 C6 N2 0.000 10.0 2 -5CN sp2_sp2_1 C2 C1 N1 C8 180.000 5.0 2 -5CN sp2_sp2_6 N2 C14 C15 O3 0.000 5.0 2 -5CN sp2_sp2_11 O2 C14 N2 C6 0.000 5.0 2 -5CN const_39 C14 C15 C16 C17 180.000 10.0 2 -5CN const_sp2_sp2_2 C14 C15 O3 C18 180.000 5.0 2 -5CN const_sp2_sp2_9 C15 C16 C17 C18 0.000 5.0 2 -5CN other_tor_1 N3 C19 C18 C17 90.000 10.0 1 -5CN const_27 C13 C4 C5 C6 180.000 10.0 2 -5CN const_30 C4 C5 C6 N2 180.000 10.0 2 -5CN sp2_sp2_13 C1 C6 N2 C14 180.000 5.0 2 -5CN const_17 C1 C2 C3 C4 0.000 10.0 2 -5CN const_sp2_sp2_6 C16 C17 C18 C19 180.000 5.0 2 -5CN const_sp2_sp2_4 C19 C18 O3 C15 180.000 5.0 2 -5CN const_22 C2 C3 C4 C13 180.000 10.0 2 -5CN sp3_sp3_28 C11 C7 C8 N1 180.000 10.0 3 -5CN sp3_sp3_7 C12 C11 C7 C8 180.000 10.0 3 -5CN sp2_sp3_10 C1 N1 C8 C7 180.000 10.0 6 -5CN sp2_sp3_4 C1 N1 C9 C10 180.000 10.0 6 -5CN sp3_sp3_19 C11 C10 C9 N1 60.000 10.0 3 -5CN sp3_sp3_11 C9 C10 C11 C12 60.000 10.0 3 -5CN sp3_sp3_40 C7 C11 C12 H121 60.000 10.0 3 -5CN sp2_sp3_14 C3 C4 C13 O1 -90.000 10.0 6 -5CN sp3_sp3_46 C4 C13 O1 HO1 180.000 10.0 3 +5CN const_0 N1 C1 C2 C3 180.000 0.0 1 +5CN const_1 N1 C1 C6 N2 0.000 0.0 1 +5CN sp2_sp2_1 C2 C1 N1 C8 180.000 5.0 2 +5CN sp2_sp2_2 N2 C14 C15 O3 0.000 5.0 2 +5CN sp2_sp2_3 O2 C14 N2 C6 0.000 5.0 2 +5CN const_2 C14 C15 C16 C17 180.000 0.0 1 +5CN const_3 C14 C15 O3 C18 180.000 0.0 1 +5CN const_4 C15 C16 C17 C18 0.000 0.0 1 +5CN const_5 C13 C4 C5 C6 180.000 0.0 1 +5CN const_6 C4 C5 C6 N2 180.000 0.0 1 +5CN sp2_sp2_4 C1 C6 N2 C14 180.000 5.0 2 +5CN const_7 C1 C2 C3 C4 0.000 0.0 1 +5CN const_8 C16 C17 C18 C19 180.000 0.0 1 +5CN const_9 C19 C18 O3 C15 180.000 0.0 1 +5CN const_10 C2 C3 C4 C13 180.000 0.0 1 +5CN sp3_sp3_1 C11 C7 C8 N1 180.000 10.0 3 +5CN sp3_sp3_2 C12 C11 C7 C8 180.000 10.0 3 +5CN sp2_sp3_1 C1 N1 C8 C7 180.000 20.0 6 +5CN sp2_sp3_2 C1 N1 C9 C10 180.000 20.0 6 +5CN sp3_sp3_3 C11 C10 C9 N1 60.000 10.0 3 +5CN sp3_sp3_4 C9 C10 C11 C12 60.000 10.0 3 +5CN sp3_sp3_5 C7 C11 C12 H121 60.000 10.0 3 +5CN sp2_sp3_3 C3 C4 C13 O1 -90.000 20.0 6 +5CN sp3_sp3_6 C4 C13 O1 HO1 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -259,64 +312,90 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -5CN chir_1 C11 C7 C10 C12 both +5CN chir_1 C11 C7 C10 C12 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5CN plan-1 C1 0.020 -5CN plan-1 C13 0.020 -5CN plan-1 C2 0.020 -5CN plan-1 C3 0.020 -5CN plan-1 C4 0.020 -5CN plan-1 C5 0.020 -5CN plan-1 C6 0.020 -5CN plan-1 H2 0.020 -5CN plan-1 H3 0.020 -5CN plan-1 H5 0.020 -5CN plan-1 N1 0.020 -5CN plan-1 N2 0.020 -5CN plan-2 C14 0.020 -5CN plan-2 C15 0.020 -5CN plan-2 C16 0.020 -5CN plan-2 C17 0.020 -5CN plan-2 C18 0.020 -5CN plan-2 C19 0.020 -5CN plan-2 H16 0.020 -5CN plan-2 H17 0.020 -5CN plan-2 O3 0.020 -5CN plan-3 C14 0.020 -5CN plan-3 C15 0.020 -5CN plan-3 N2 0.020 -5CN plan-3 O2 0.020 -5CN plan-4 C1 0.020 -5CN plan-4 C8 0.020 -5CN plan-4 C9 0.020 -5CN plan-4 N1 0.020 -5CN plan-5 C14 0.020 -5CN plan-5 C6 0.020 -5CN plan-5 HN2 0.020 -5CN plan-5 N2 0.020 +5CN plan-1 C1 0.020 +5CN plan-1 C13 0.020 +5CN plan-1 C2 0.020 +5CN plan-1 C3 0.020 +5CN plan-1 C4 0.020 +5CN plan-1 C5 0.020 +5CN plan-1 C6 0.020 +5CN plan-1 H2 0.020 +5CN plan-1 H3 0.020 +5CN plan-1 H5 0.020 +5CN plan-1 N1 0.020 +5CN plan-1 N2 0.020 +5CN plan-2 C14 0.020 +5CN plan-2 C15 0.020 +5CN plan-2 C16 0.020 +5CN plan-2 C17 0.020 +5CN plan-2 C18 0.020 +5CN plan-2 C19 0.020 +5CN plan-2 H16 0.020 +5CN plan-2 H17 0.020 +5CN plan-2 O3 0.020 +5CN plan-3 C14 0.020 +5CN plan-3 C15 0.020 +5CN plan-3 N2 0.020 +5CN plan-3 O2 0.020 +5CN plan-4 C1 0.020 +5CN plan-4 C8 0.020 +5CN plan-4 C9 0.020 +5CN plan-4 N1 0.020 +5CN plan-5 C14 0.020 +5CN plan-5 C6 0.020 +5CN plan-5 HN2 0.020 +5CN plan-5 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5CN ring-1 C1 YES +5CN ring-1 C2 YES +5CN ring-1 C3 YES +5CN ring-1 C4 YES +5CN ring-1 C5 YES +5CN ring-1 C6 YES +5CN ring-2 C15 YES +5CN ring-2 C16 YES +5CN ring-2 C17 YES +5CN ring-2 C18 YES +5CN ring-2 O3 YES +5CN ring-3 C7 NO +5CN ring-3 C8 NO +5CN ring-3 C9 NO +5CN ring-3 C10 NO +5CN ring-3 C11 NO +5CN ring-3 N1 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5CN SMILES ACDLabs 10.04 N#Cc3oc(C(=O)Nc2cc(ccc2N1CCC(C)CC1)CO)cc3 -5CN SMILES_CANONICAL CACTVS 3.341 CC1CCN(CC1)c2ccc(CO)cc2NC(=O)c3oc(cc3)C#N -5CN SMILES CACTVS 3.341 CC1CCN(CC1)c2ccc(CO)cc2NC(=O)c3oc(cc3)C#N -5CN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1CCN(CC1)c2ccc(cc2NC(=O)c3ccc(o3)C#N)CO -5CN SMILES "OpenEye OEToolkits" 1.5.0 CC1CCN(CC1)c2ccc(cc2NC(=O)c3ccc(o3)C#N)CO -5CN InChI InChI 1.03 InChI=1S/C19H21N3O3/c1-13-6-8-22(9-7-13)17-4-2-14(12-23)10-16(17)21-19(24)18-5-3-15(11-20)25-18/h2-5,10,13,23H,6-9,12H2,1H3,(H,21,24) -5CN InChIKey InChI 1.03 NNPCFFIJVKYGHR-UHFFFAOYSA-N +5CN SMILES ACDLabs 10.04 "N#Cc3oc(C(=O)Nc2cc(ccc2N1CCC(C)CC1)CO)cc3" +5CN SMILES_CANONICAL CACTVS 3.341 "CC1CCN(CC1)c2ccc(CO)cc2NC(=O)c3oc(cc3)C#N" +5CN SMILES CACTVS 3.341 "CC1CCN(CC1)c2ccc(CO)cc2NC(=O)c3oc(cc3)C#N" +5CN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1CCN(CC1)c2ccc(cc2NC(=O)c3ccc(o3)C#N)CO" +5CN SMILES "OpenEye OEToolkits" 1.5.0 "CC1CCN(CC1)c2ccc(cc2NC(=O)c3ccc(o3)C#N)CO" +5CN InChI InChI 1.03 "InChI=1S/C19H21N3O3/c1-13-6-8-22(9-7-13)17-4-2-14(12-23)10-16(17)21-19(24)18-5-3-15(11-20)25-18/h2-5,10,13,23H,6-9,12H2,1H3,(H,21,24)" +5CN InChIKey InChI 1.03 NNPCFFIJVKYGHR-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5CN acedrg 243 "dictionary generator" -5CN acedrg_database 11 "data source" -5CN rdkit 2017.03.2 "Chemoinformatics tool" -5CN refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5CN acedrg 326 "dictionary generator" +5CN acedrg_database 12 "data source" +5CN rdkit 2023.03.3 "Chemoinformatics tool" +5CN servalcat 0.4.120 'optimization tool' diff --git a/5/5DR.cif b/5/5DR.cif index 1ae415976..46a1743f9 100644 --- a/5/5DR.cif +++ b/5/5DR.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,129 +7,185 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5DR 5DR 6-ethyl-5-[3-(4-methoxybiphenyl-3-yl)prop-1-yn-1-yl]pyrimidine-2,4-diamine NON-POLYMER 49 27 . -# +5DR 5DR "6-ethyl-5-[3-(4-methoxybiphenyl-3-yl)prop-1-yn-1-yl]pyrimidine-2,4-diamine" NON-POLYMER 49 27 . + data_comp_5DR -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5DR N1 N NRD6 0 25.111 30.903 -8.514 -5DR C2 C CR6 0 24.236 30.620 -7.529 -5DR N3 N NRD6 0 24.567 30.084 -6.327 -5DR C4 C CR6 0 25.859 29.807 -6.073 -5DR C5 C CR6 0 26.828 30.077 -7.041 -5DR C6 C CR6 0 26.408 30.639 -8.292 -5DR CAA C CH3 0 26.416 27.734 -4.750 -5DR CAB C CH3 0 32.443 30.314 -3.516 -5DR NAC N NH2 0 22.948 30.885 -7.757 -5DR NAD N NH2 0 27.278 30.924 -9.276 -5DR CAE C CSP 0 29.312 29.410 -6.357 -5DR CAF C CSP 0 28.221 29.783 -6.809 -5DR CAG C CR16 0 28.856 21.793 -3.221 -5DR CAH C CR16 0 28.042 22.700 -3.869 -5DR CAI C CR16 0 30.043 22.217 -2.657 -5DR CAJ C CR16 0 28.414 24.036 -3.953 -5DR CAK C CR16 0 30.418 23.553 -2.740 -5DR CAL C CR16 0 30.312 26.662 -2.334 -5DR CAM C CR16 0 30.681 28.001 -2.415 -5DR CAN C CR16 0 30.085 26.567 -4.717 -5DR CAO C CH2 0 26.138 29.217 -4.714 -5DR CAP C CH2 0 30.516 28.571 -6.198 -5DR OAS O O2 0 31.104 29.934 -3.819 -5DR CAV C CR6 0 29.609 24.486 -3.391 -5DR CAW C CR6 0 30.008 25.918 -3.481 -5DR CAX C CR6 0 30.463 27.908 -4.829 -5DR CAZ C CR6 0 30.752 28.623 -3.654 -5DR HAA H H 0 26.743 27.444 -3.881 -5DR HAAA H H 0 27.088 27.544 -5.426 -5DR HAAB H H 0 25.598 27.255 -4.963 -5DR HAB H H 0 33.057 29.804 -4.069 -5DR HABA H H 0 32.625 30.136 -2.579 -5DR HABB H H 0 32.557 31.262 -3.694 -5DR HNAC H H 0 22.475 31.308 -7.151 -5DR HNAA H H 0 22.578 30.634 -8.512 -5DR HNAD H H 0 27.195 30.537 -10.059 -5DR HNAB H H 0 27.927 31.496 -9.132 -5DR HAG H H 0 28.602 20.886 -3.164 -5DR HAH H H 0 27.231 22.414 -4.255 -5DR HAI H H 0 30.601 21.600 -2.214 -5DR HAJ H H 0 27.850 24.650 -4.399 -5DR HAK H H 0 31.232 23.834 -2.351 -5DR HAL H H 0 30.268 26.247 -1.486 -5DR HAM H H 0 30.883 28.484 -1.631 -5DR HAN H H 0 29.882 26.081 -5.501 -5DR HAO H H 0 25.365 29.379 -4.130 -5DR HAOA H H 0 26.909 29.677 -4.319 -5DR HAP H H 0 31.330 29.111 -6.270 -5DR HAPA H H 0 30.547 27.880 -6.896 +5DR N1 N1 N N20 0 -5.584 -1.156 -0.515 +5DR C2 C2 C CR6 0 -5.638 0.152 -0.816 +5DR N3 N3 N N20 0 -4.615 1.030 -0.735 +5DR C4 C4 C CR6 0 -3.427 0.562 -0.312 +5DR C5 C5 C CR6 0 -3.274 -0.783 0.023 +5DR C6 C6 C CR6 0 -4.409 -1.645 -0.093 +5DR CAA CAA C CH3 0 -1.479 1.645 -1.497 +5DR CAB CAB C CH3 0 1.455 -0.692 5.019 +5DR NAC NAC N NH2 0 -6.829 0.631 -1.240 +5DR NAD NAD N NH2 0 -4.375 -2.954 0.203 +5DR CAE CAE C CSP 0 -0.957 -1.737 0.840 +5DR CAF CAF C CSP 0 -2.008 -1.298 0.473 +5DR CAG CAG C CR16 0 4.703 1.425 -3.753 +5DR CAH CAH C CR16 0 5.270 1.825 -2.574 +5DR CAI CAI C CR16 0 3.585 0.638 -3.727 +5DR CAJ CAJ C CR16 0 4.718 1.442 -1.362 +5DR CAK CAK C CR16 0 3.027 0.248 -2.520 +5DR CAL CAL C CR16 0 3.370 0.766 1.251 +5DR CAM CAM C CR16 0 2.817 0.384 2.463 +5DR CAN CAN C CR16 0 1.983 -0.790 0.117 +5DR CAO CAO C CH2 0 -2.316 1.573 -0.238 +5DR CAP CAP C CH2 0 0.337 -2.279 1.268 +5DR OAS OAS O O 0 1.212 -1.064 3.659 +5DR CAV CAV C CR6 0 3.583 0.623 -1.290 +5DR CAW CAW C CR6 0 2.970 0.210 0.028 +5DR CAX CAX C CR6 0 1.410 -1.197 1.318 +5DR CAZ CAZ C CR6 0 1.835 -0.594 2.508 +5DR HAA HAA H H 0 -0.781 2.309 -1.385 +5DR HAAA HAAA H H 0 -2.042 1.894 -2.247 +5DR HAAB HAAB H H 0 -1.077 0.780 -1.669 +5DR HAB HAB H H 0 2.380 -0.880 5.245 +5DR HABA HABA H H 0 0.869 -1.201 5.603 +5DR HABB HABB H H 0 1.280 0.257 5.131 +5DR HNAC HNAC H H 0 -6.916 1.479 -1.449 +5DR HNAA HNAA H H 0 -7.524 0.097 -1.309 +5DR HNAD HNAD H H 0 -5.100 -3.440 0.115 +5DR HNAB HNAB H H 0 -3.646 -3.345 0.484 +5DR HAG HAG H H 0 5.080 1.690 -4.577 +5DR HAH HAH H H 0 6.042 2.367 -2.586 +5DR HAI HAI H H 0 3.189 0.360 -4.537 +5DR HAJ HAJ H H 0 5.140 1.729 -0.572 +5DR HAK HAK H H 0 2.257 -0.292 -2.541 +5DR HAL HAL H H 0 4.025 1.439 1.265 +5DR HAM HAM H H 0 3.114 0.799 3.256 +5DR HAN HAN H H 0 1.677 -1.210 -0.665 +5DR HAO HAO H H 0 -1.747 1.382 0.536 +5DR HAOA HAOA H H 0 -2.702 2.460 -0.071 +5DR HAP HAP H H 0 0.610 -2.978 0.635 +5DR HAPA HAPA H H 0 0.233 -2.694 2.149 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5DR N1 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +5DR C2 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|C<4>,1|N<3>} +5DR N3 N[6a](C[6a]C[6a]C)(C[6a]N[6a]N){1|C<2>,1|C<3>} +5DR C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH){1|N<2>,2|N<3>} +5DR C5 C[6a](C[6a]N[6a]C)(C[6a]N[6a]N)(CC){1|C<3>} +5DR C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<4>,1|N<2>,1|N<3>} +5DR CAA C(CC[6a]HH)(H)3 +5DR CAB C(OC[6a])(H)3 +5DR NAC N(C[6a]N[6a]2)(H)2 +5DR NAD N(C[6a]C[6a]N[6a])(H)2 +5DR CAE C(CC[6a]HH)(CC[6a]) +5DR CAF C(C[6a]C[6a]2)(CC) +5DR CAG C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +5DR CAH C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +5DR CAI C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +5DR CAJ C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +5DR CAK C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +5DR CAL C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +5DR CAM C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<4>,2|C<3>} +5DR CAN C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){1|H<1>,1|O<2>,3|C<3>} +5DR CAO C(C[6a]C[6a]N[6a])(CH3)(H)2 +5DR CAP C(C[6a]C[6a]2)(CC)(H)2 +5DR OAS O(C[6a]C[6a]2)(CH3) +5DR CAV C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +5DR CAW C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,3|H<1>} +5DR CAX C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|H<1>,2|C<3>} +5DR CAZ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +5DR HAA H(CCHH) +5DR HAAA H(CCHH) +5DR HAAB H(CCHH) +5DR HAB H(CHHO) +5DR HABA H(CHHO) +5DR HABB H(CHHO) +5DR HNAC H(NC[6a]H) +5DR HNAA H(NC[6a]H) +5DR HNAD H(NC[6a]H) +5DR HNAB H(NC[6a]H) +5DR HAG H(C[6a]C[6a]2) +5DR HAH H(C[6a]C[6a]2) +5DR HAI H(C[6a]C[6a]2) +5DR HAJ H(C[6a]C[6a]2) +5DR HAK H(C[6a]C[6a]2) +5DR HAL H(C[6a]C[6a]2) +5DR HAM H(C[6a]C[6a]2) +5DR HAN H(C[6a]C[6a]2) +5DR HAO H(CC[6a]CH) +5DR HAOA H(CC[6a]CH) +5DR HAP H(CC[6a]CH) +5DR HAPA H(CC[6a]CH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5DR N1 C6 DOUBLE y 1.339 0.0100 1.339 0.0100 -5DR N1 C2 SINGLE y 1.342 0.0100 1.342 0.0100 -5DR C2 NAC SINGLE n 1.334 0.0100 1.334 0.0100 -5DR C2 N3 DOUBLE y 1.350 0.0100 1.350 0.0100 -5DR N3 C4 SINGLE y 1.339 0.0100 1.339 0.0100 -5DR C4 C5 DOUBLE y 1.376 0.0200 1.376 0.0200 -5DR C4 CAO SINGLE n 1.504 0.0100 1.504 0.0100 -5DR C5 C6 SINGLE y 1.433 0.0100 1.433 0.0100 -5DR C5 CAF SINGLE n 1.439 0.0120 1.439 0.0120 -5DR C6 NAD SINGLE n 1.343 0.0100 1.343 0.0100 -5DR CAA CAO SINGLE n 1.509 0.0200 1.509 0.0200 -5DR CAB OAS SINGLE n 1.424 0.0117 1.424 0.0117 -5DR CAE CAF TRIPLE n 1.195 0.0100 1.195 0.0100 -5DR CAE CAP SINGLE n 1.466 0.0100 1.466 0.0100 -5DR CAG CAH DOUBLE y 1.376 0.0124 1.376 0.0124 -5DR CAG CAI SINGLE y 1.376 0.0124 1.376 0.0124 -5DR CAH CAJ SINGLE y 1.386 0.0100 1.386 0.0100 -5DR CAI CAK DOUBLE y 1.386 0.0100 1.386 0.0100 -5DR CAJ CAV DOUBLE y 1.392 0.0100 1.392 0.0100 -5DR CAK CAV SINGLE y 1.392 0.0100 1.392 0.0100 -5DR CAL CAW DOUBLE y 1.398 0.0100 1.398 0.0100 -5DR CAL CAM SINGLE y 1.390 0.0100 1.390 0.0100 -5DR CAM CAZ DOUBLE y 1.385 0.0100 1.385 0.0100 -5DR CAN CAX DOUBLE y 1.390 0.0118 1.390 0.0118 -5DR CAN CAW SINGLE y 1.395 0.0100 1.395 0.0100 -5DR CAP CAX SINGLE n 1.520 0.0100 1.520 0.0100 -5DR OAS CAZ SINGLE n 1.365 0.0147 1.365 0.0147 -5DR CAV CAW SINGLE n 1.489 0.0100 1.489 0.0100 -5DR CAX CAZ SINGLE y 1.398 0.0100 1.398 0.0100 -5DR CAA HAA SINGLE n 1.089 0.0100 0.972 0.0140 -5DR CAA HAAA SINGLE n 1.089 0.0100 0.972 0.0140 -5DR CAA HAAB SINGLE n 1.089 0.0100 0.972 0.0140 -5DR CAB HAB SINGLE n 1.089 0.0100 0.971 0.0157 -5DR CAB HABA SINGLE n 1.089 0.0100 0.971 0.0157 -5DR CAB HABB SINGLE n 1.089 0.0100 0.971 0.0157 -5DR NAC HNAC SINGLE n 1.016 0.0100 0.877 0.0200 -5DR NAC HNAA SINGLE n 1.016 0.0100 0.877 0.0200 -5DR NAD HNAD SINGLE n 1.016 0.0100 0.877 0.0200 -5DR NAD HNAB SINGLE n 1.016 0.0100 0.877 0.0200 -5DR CAG HAG SINGLE n 1.082 0.0130 0.944 0.0161 -5DR CAH HAH SINGLE n 1.082 0.0130 0.943 0.0180 -5DR CAI HAI SINGLE n 1.082 0.0130 0.943 0.0180 -5DR CAJ HAJ SINGLE n 1.082 0.0130 0.945 0.0170 -5DR CAK HAK SINGLE n 1.082 0.0130 0.945 0.0170 -5DR CAL HAL SINGLE n 1.082 0.0130 0.945 0.0186 -5DR CAM HAM SINGLE n 1.082 0.0130 0.943 0.0200 -5DR CAN HAN SINGLE n 1.082 0.0130 0.944 0.0200 -5DR CAO HAO SINGLE n 1.089 0.0100 0.981 0.0150 -5DR CAO HAOA SINGLE n 1.089 0.0100 0.981 0.0150 -5DR CAP HAP SINGLE n 1.089 0.0100 0.977 0.0103 -5DR CAP HAPA SINGLE n 1.089 0.0100 0.977 0.0103 +5DR N1 C6 DOUBLE y 1.340 0.0100 1.340 0.0100 +5DR N1 C2 SINGLE y 1.343 0.0100 1.343 0.0100 +5DR C2 NAC SINGLE n 1.350 0.0100 1.350 0.0100 +5DR C2 N3 DOUBLE y 1.350 0.0100 1.350 0.0100 +5DR N3 C4 SINGLE y 1.344 0.0128 1.344 0.0128 +5DR C4 C5 DOUBLE y 1.392 0.0100 1.392 0.0100 +5DR C4 CAO SINGLE n 1.501 0.0100 1.501 0.0100 +5DR C5 C6 SINGLE y 1.426 0.0115 1.426 0.0115 +5DR C5 CAF SINGLE n 1.437 0.0100 1.437 0.0100 +5DR C6 NAD SINGLE n 1.340 0.0100 1.340 0.0100 +5DR CAA CAO SINGLE n 1.512 0.0200 1.512 0.0200 +5DR CAB OAS SINGLE n 1.424 0.0142 1.424 0.0142 +5DR CAE CAF TRIPLE n 1.195 0.0153 1.195 0.0153 +5DR CAE CAP SINGLE n 1.466 0.0100 1.466 0.0100 +5DR CAG CAH DOUBLE y 1.376 0.0151 1.376 0.0151 +5DR CAG CAI SINGLE y 1.376 0.0151 1.376 0.0151 +5DR CAH CAJ SINGLE y 1.386 0.0100 1.386 0.0100 +5DR CAI CAK DOUBLE y 1.386 0.0100 1.386 0.0100 +5DR CAJ CAV DOUBLE y 1.392 0.0101 1.392 0.0101 +5DR CAK CAV SINGLE y 1.392 0.0101 1.392 0.0101 +5DR CAL CAW DOUBLE y 1.395 0.0100 1.395 0.0100 +5DR CAL CAM SINGLE y 1.387 0.0100 1.387 0.0100 +5DR CAM CAZ DOUBLE y 1.385 0.0100 1.385 0.0100 +5DR CAN CAX DOUBLE y 1.388 0.0148 1.388 0.0148 +5DR CAN CAW SINGLE y 1.400 0.0100 1.400 0.0100 +5DR CAP CAX SINGLE n 1.521 0.0100 1.521 0.0100 +5DR OAS CAZ SINGLE n 1.370 0.0173 1.370 0.0173 +5DR CAV CAW SINGLE n 1.488 0.0100 1.488 0.0100 +5DR CAX CAZ SINGLE y 1.398 0.0100 1.398 0.0100 +5DR CAA HAA SINGLE n 1.092 0.0100 0.970 0.0138 +5DR CAA HAAA SINGLE n 1.092 0.0100 0.970 0.0138 +5DR CAA HAAB SINGLE n 1.092 0.0100 0.970 0.0138 +5DR CAB HAB SINGLE n 1.092 0.0100 0.971 0.0159 +5DR CAB HABA SINGLE n 1.092 0.0100 0.971 0.0159 +5DR CAB HABB SINGLE n 1.092 0.0100 0.971 0.0159 +5DR NAC HNAC SINGLE n 1.013 0.0120 0.877 0.0200 +5DR NAC HNAA SINGLE n 1.013 0.0120 0.877 0.0200 +5DR NAD HNAD SINGLE n 1.013 0.0120 0.875 0.0200 +5DR NAD HNAB SINGLE n 1.013 0.0120 0.875 0.0200 +5DR CAG HAG SINGLE n 1.085 0.0150 0.944 0.0170 +5DR CAH HAH SINGLE n 1.085 0.0150 0.943 0.0175 +5DR CAI HAI SINGLE n 1.085 0.0150 0.943 0.0175 +5DR CAJ HAJ SINGLE n 1.085 0.0150 0.945 0.0176 +5DR CAK HAK SINGLE n 1.085 0.0150 0.945 0.0176 +5DR CAL HAL SINGLE n 1.085 0.0150 0.945 0.0190 +5DR CAM HAM SINGLE n 1.085 0.0150 0.944 0.0200 +5DR CAN HAN SINGLE n 1.085 0.0150 0.943 0.0173 +5DR CAO HAO SINGLE n 1.092 0.0100 0.981 0.0200 +5DR CAO HAOA SINGLE n 1.092 0.0100 0.981 0.0200 +5DR CAP HAP SINGLE n 1.092 0.0100 0.981 0.0102 +5DR CAP HAPA SINGLE n 1.092 0.0100 0.981 0.0102 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -138,89 +193,90 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5DR C6 N1 C2 117.338 1.50 -5DR N1 C2 NAC 117.794 1.50 -5DR N1 C2 N3 124.155 1.50 -5DR NAC C2 N3 118.051 1.50 -5DR C2 N3 C4 117.291 1.50 -5DR N3 C4 C5 120.348 1.50 -5DR N3 C4 CAO 115.998 1.50 -5DR C5 C4 CAO 123.654 3.00 -5DR C4 C5 C6 119.892 1.50 -5DR C4 C5 CAF 120.054 1.50 -5DR C6 C5 CAF 120.054 1.50 -5DR N1 C6 C5 120.975 1.50 -5DR N1 C6 NAD 117.395 1.55 -5DR C5 C6 NAD 121.629 1.50 -5DR CAO CAA HAA 109.510 1.50 -5DR CAO CAA HAAA 109.510 1.50 -5DR CAO CAA HAAB 109.510 1.50 -5DR HAA CAA HAAA 109.417 1.50 -5DR HAA CAA HAAB 109.417 1.50 -5DR HAAA CAA HAAB 109.417 1.50 -5DR OAS CAB HAB 109.428 1.50 -5DR OAS CAB HABA 109.428 1.50 -5DR OAS CAB HABB 109.428 1.50 -5DR HAB CAB HABA 109.509 1.50 -5DR HAB CAB HABB 109.509 1.50 -5DR HABA CAB HABB 109.509 1.50 -5DR C2 NAC HNAC 119.826 1.50 -5DR C2 NAC HNAA 119.826 1.50 -5DR HNAC NAC HNAA 120.348 1.96 -5DR C6 NAD HNAD 119.860 1.50 -5DR C6 NAD HNAB 119.860 1.50 -5DR HNAD NAD HNAB 120.280 1.85 -5DR CAF CAE CAP 180.000 3.00 -5DR C5 CAF CAE 176.822 1.59 -5DR CAH CAG CAI 119.915 1.50 -5DR CAH CAG HAG 120.043 1.50 -5DR CAI CAG HAG 120.043 1.50 -5DR CAG CAH CAJ 120.251 1.50 -5DR CAG CAH HAH 119.926 1.50 -5DR CAJ CAH HAH 119.823 1.50 -5DR CAG CAI CAK 120.251 1.50 -5DR CAG CAI HAI 119.926 1.50 -5DR CAK CAI HAI 119.823 1.50 -5DR CAH CAJ CAV 120.887 1.50 -5DR CAH CAJ HAJ 119.636 1.50 -5DR CAV CAJ HAJ 119.477 1.50 -5DR CAI CAK CAV 120.887 1.50 -5DR CAI CAK HAK 119.636 1.50 -5DR CAV CAK HAK 119.477 1.50 -5DR CAW CAL CAM 121.923 1.50 -5DR CAW CAL HAL 119.181 1.50 -5DR CAM CAL HAL 118.895 1.50 -5DR CAL CAM CAZ 120.113 1.50 -5DR CAL CAM HAM 119.927 1.50 -5DR CAZ CAM HAM 119.960 1.50 -5DR CAX CAN CAW 121.478 1.50 -5DR CAX CAN HAN 119.304 1.50 -5DR CAW CAN HAN 119.218 1.50 -5DR C4 CAO CAA 113.109 2.01 -5DR C4 CAO HAO 108.900 1.50 -5DR C4 CAO HAOA 108.900 1.50 -5DR CAA CAO HAO 108.961 1.50 -5DR CAA CAO HAOA 108.961 1.50 -5DR HAO CAO HAOA 107.833 1.50 -5DR CAE CAP CAX 110.391 2.26 -5DR CAE CAP HAP 110.098 1.50 -5DR CAE CAP HAPA 110.098 1.50 -5DR CAX CAP HAP 108.985 1.50 -5DR CAX CAP HAPA 108.985 1.50 -5DR HAP CAP HAPA 107.820 1.50 -5DR CAB OAS CAZ 118.009 1.50 -5DR CAJ CAV CAK 117.808 1.50 -5DR CAJ CAV CAW 121.096 1.50 -5DR CAK CAV CAW 121.096 1.50 -5DR CAL CAW CAN 117.712 1.50 -5DR CAL CAW CAV 121.278 1.50 -5DR CAN CAW CAV 121.010 1.50 -5DR CAN CAX CAP 120.736 1.50 -5DR CAN CAX CAZ 118.132 1.50 -5DR CAP CAX CAZ 121.132 1.50 -5DR CAM CAZ OAS 124.006 1.50 -5DR CAM CAZ CAX 120.642 1.50 -5DR OAS CAZ CAX 115.353 1.50 +5DR C6 N1 C2 116.740 1.50 +5DR N1 C2 NAC 116.812 1.50 +5DR N1 C2 N3 125.941 1.50 +5DR NAC C2 N3 117.248 1.50 +5DR C2 N3 C4 116.811 1.50 +5DR N3 C4 C5 120.490 1.50 +5DR N3 C4 CAO 116.852 2.16 +5DR C5 C4 CAO 122.658 1.50 +5DR C4 C5 C6 119.549 2.35 +5DR C4 C5 CAF 120.153 2.34 +5DR C6 C5 CAF 120.298 1.50 +5DR N1 C6 C5 120.470 1.50 +5DR N1 C6 NAD 117.095 1.50 +5DR C5 C6 NAD 122.435 1.50 +5DR CAO CAA HAA 109.516 1.50 +5DR CAO CAA HAAA 109.516 1.50 +5DR CAO CAA HAAB 109.516 1.50 +5DR HAA CAA HAAA 109.418 1.57 +5DR HAA CAA HAAB 109.418 1.57 +5DR HAAA CAA HAAB 109.418 1.57 +5DR OAS CAB HAB 109.437 1.50 +5DR OAS CAB HABA 109.437 1.50 +5DR OAS CAB HABB 109.437 1.50 +5DR HAB CAB HABA 109.501 1.55 +5DR HAB CAB HABB 109.501 1.55 +5DR HABA CAB HABB 109.501 1.55 +5DR C2 NAC HNAC 119.879 3.00 +5DR C2 NAC HNAA 119.879 3.00 +5DR HNAC NAC HNAA 120.242 3.00 +5DR C6 NAD HNAD 119.897 3.00 +5DR C6 NAD HNAB 119.897 3.00 +5DR HNAD NAD HNAB 120.206 3.00 +5DR CAF CAE CAP 180.000 3.00 +5DR C5 CAF CAE 180.000 3.00 +5DR CAH CAG CAI 119.917 1.50 +5DR CAH CAG HAG 120.041 1.50 +5DR CAI CAG HAG 120.041 1.50 +5DR CAG CAH CAJ 120.265 1.50 +5DR CAG CAH HAH 119.929 1.50 +5DR CAJ CAH HAH 119.807 1.50 +5DR CAG CAI CAK 120.265 1.50 +5DR CAG CAI HAI 119.929 1.50 +5DR CAK CAI HAI 119.807 1.50 +5DR CAH CAJ CAV 120.853 1.50 +5DR CAH CAJ HAJ 119.647 1.50 +5DR CAV CAJ HAJ 119.500 1.50 +5DR CAI CAK CAV 120.853 1.50 +5DR CAI CAK HAK 119.647 1.50 +5DR CAV CAK HAK 119.500 1.50 +5DR CAW CAL CAM 121.858 1.50 +5DR CAW CAL HAL 119.202 1.50 +5DR CAM CAL HAL 118.941 1.50 +5DR CAL CAM CAZ 120.008 1.50 +5DR CAL CAM HAM 119.995 1.50 +5DR CAZ CAM HAM 119.998 1.50 +5DR CAX CAN CAW 121.726 1.50 +5DR CAX CAN HAN 118.781 1.50 +5DR CAW CAN HAN 119.493 1.50 +5DR C4 CAO CAA 112.756 3.00 +5DR C4 CAO HAO 108.956 1.50 +5DR C4 CAO HAOA 108.956 1.50 +5DR CAA CAO HAO 109.226 3.00 +5DR CAA CAO HAOA 109.226 3.00 +5DR HAO CAO HAOA 106.738 3.00 +5DR CAE CAP CAX 111.099 3.00 +5DR CAE CAP HAP 108.778 1.50 +5DR CAE CAP HAPA 108.778 1.50 +5DR CAX CAP HAP 109.100 1.50 +5DR CAX CAP HAPA 109.100 1.50 +5DR HAP CAP HAPA 108.071 1.50 +5DR CAB OAS CAZ 117.934 2.75 +5DR CAJ CAV CAK 117.847 1.50 +5DR CAJ CAV CAW 121.076 1.50 +5DR CAK CAV CAW 121.076 1.50 +5DR CAL CAW CAN 117.663 1.50 +5DR CAL CAW CAV 121.187 1.50 +5DR CAN CAW CAV 121.151 1.50 +5DR CAN CAX CAP 121.052 2.39 +5DR CAN CAX CAZ 118.191 1.50 +5DR CAP CAX CAZ 120.756 3.00 +5DR CAM CAZ OAS 124.037 1.50 +5DR CAM CAZ CAX 120.554 1.50 +5DR OAS CAZ CAX 115.409 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -231,101 +287,125 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5DR const_56 NAC C2 N1 C6 180.000 10.0 2 -5DR const_sp2_sp2_2 NAD C6 N1 C2 180.000 5.0 2 -5DR other_tor_3 CAP CAE CAF C5 180.000 10.0 1 -5DR sp3_sp3_14 CAF CAE CAP CAX 180.000 10.0 3 -5DR const_15 CAI CAG CAH CAJ 0.000 10.0 2 -5DR const_57 CAH CAG CAI CAK 0.000 10.0 2 -5DR const_19 CAG CAH CAJ CAV 0.000 10.0 2 -5DR const_31 CAG CAI CAK CAV 0.000 10.0 2 -5DR const_23 CAH CAJ CAV CAK 0.000 10.0 2 -5DR const_27 CAI CAK CAV CAJ 0.000 10.0 2 -5DR const_61 CAW CAL CAM CAZ 0.000 10.0 2 -5DR const_35 CAM CAL CAW CAN 0.000 10.0 2 -5DR const_52 CAL CAM CAZ OAS 180.000 10.0 2 -5DR const_39 CAX CAN CAW CAL 0.000 10.0 2 -5DR const_44 CAW CAN CAX CAP 180.000 10.0 2 -5DR const_14 NAC C2 N3 C4 180.000 10.0 2 -5DR sp2_sp2_1 N1 C2 NAC HNAC 180.000 5.0 2 -5DR sp2_sp3_8 CAN CAX CAP CAE -90.000 10.0 6 -5DR sp2_sp2_9 CAM CAZ OAS CAB 180.000 5.0 2 -5DR sp2_sp2_11 CAJ CAV CAW CAL 180.000 5.0 2 -5DR const_50 CAP CAX CAZ OAS 0.000 10.0 2 -5DR const_12 CAO C4 N3 C2 180.000 10.0 2 -5DR sp2_sp3_2 N3 C4 CAO CAA -90.000 10.0 6 -5DR const_10 CAO C4 C5 CAF 0.000 10.0 2 -5DR other_tor_1 CAE CAF C5 C4 90.000 10.0 1 -5DR const_sp2_sp2_6 CAF C5 C6 NAD 0.000 5.0 2 -5DR sp2_sp2_7 N1 C6 NAD HNAD 0.000 5.0 2 -5DR sp3_sp3_1 HAA CAA CAO C4 180.000 10.0 3 -5DR sp3_sp3_11 HAB CAB OAS CAZ -60.000 10.0 3 +5DR const_0 NAC C2 N1 C6 180.000 0.0 1 +5DR const_1 NAD C6 N1 C2 180.000 0.0 1 +5DR const_2 CAI CAG CAH CAJ 0.000 0.0 1 +5DR const_3 CAH CAG CAI CAK 0.000 0.0 1 +5DR const_4 CAG CAH CAJ CAV 0.000 0.0 1 +5DR const_5 CAG CAI CAK CAV 0.000 0.0 1 +5DR const_6 CAH CAJ CAV CAK 0.000 0.0 1 +5DR const_7 CAI CAK CAV CAJ 0.000 0.0 1 +5DR const_8 CAW CAL CAM CAZ 0.000 0.0 1 +5DR const_9 CAM CAL CAW CAN 0.000 0.0 1 +5DR const_10 CAL CAM CAZ OAS 180.000 0.0 1 +5DR const_11 CAX CAN CAW CAL 0.000 0.0 1 +5DR const_12 CAW CAN CAX CAP 180.000 0.0 1 +5DR const_13 NAC C2 N3 C4 180.000 0.0 1 +5DR sp2_sp2_1 N1 C2 NAC HNAC 180.000 5.0 2 +5DR sp2_sp3_1 CAN CAX CAP CAE -90.000 20.0 6 +5DR sp2_sp2_2 CAM CAZ OAS CAB 180.000 5.0 2 +5DR sp2_sp2_3 CAJ CAV CAW CAL 180.000 5.0 2 +5DR const_14 CAP CAX CAZ OAS 0.000 0.0 1 +5DR const_15 CAO C4 N3 C2 180.000 0.0 1 +5DR sp2_sp3_2 N3 C4 CAO CAA -90.000 20.0 6 +5DR const_16 CAO C4 C5 CAF 0.000 0.0 1 +5DR const_17 CAF C5 C6 NAD 0.000 0.0 1 +5DR sp2_sp2_4 N1 C6 NAD HNAD 0.000 5.0 2 +5DR sp3_sp3_1 HAA CAA CAO C4 180.000 10.0 3 +5DR sp2_sp3_3 HAB CAB OAS CAZ -60.000 20.0 3 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5DR plan-1 C2 0.020 -5DR plan-1 C4 0.020 -5DR plan-1 C5 0.020 -5DR plan-1 C6 0.020 -5DR plan-1 CAF 0.020 -5DR plan-1 CAO 0.020 -5DR plan-1 N1 0.020 -5DR plan-1 N3 0.020 -5DR plan-1 NAC 0.020 -5DR plan-1 NAD 0.020 -5DR plan-2 CAG 0.020 -5DR plan-2 CAH 0.020 -5DR plan-2 CAI 0.020 -5DR plan-2 CAJ 0.020 -5DR plan-2 CAK 0.020 -5DR plan-2 CAV 0.020 -5DR plan-2 CAW 0.020 -5DR plan-2 HAG 0.020 -5DR plan-2 HAH 0.020 -5DR plan-2 HAI 0.020 -5DR plan-2 HAJ 0.020 -5DR plan-2 HAK 0.020 -5DR plan-3 CAL 0.020 -5DR plan-3 CAM 0.020 -5DR plan-3 CAN 0.020 -5DR plan-3 CAP 0.020 -5DR plan-3 CAV 0.020 -5DR plan-3 CAW 0.020 -5DR plan-3 CAX 0.020 -5DR plan-3 CAZ 0.020 -5DR plan-3 HAL 0.020 -5DR plan-3 HAM 0.020 -5DR plan-3 HAN 0.020 -5DR plan-3 OAS 0.020 -5DR plan-4 C2 0.020 -5DR plan-4 HNAA 0.020 -5DR plan-4 HNAC 0.020 -5DR plan-4 NAC 0.020 -5DR plan-5 C6 0.020 -5DR plan-5 HNAB 0.020 -5DR plan-5 HNAD 0.020 -5DR plan-5 NAD 0.020 +5DR plan-1 C2 0.020 +5DR plan-1 C4 0.020 +5DR plan-1 C5 0.020 +5DR plan-1 C6 0.020 +5DR plan-1 CAF 0.020 +5DR plan-1 CAO 0.020 +5DR plan-1 N1 0.020 +5DR plan-1 N3 0.020 +5DR plan-1 NAC 0.020 +5DR plan-1 NAD 0.020 +5DR plan-2 CAG 0.020 +5DR plan-2 CAH 0.020 +5DR plan-2 CAI 0.020 +5DR plan-2 CAJ 0.020 +5DR plan-2 CAK 0.020 +5DR plan-2 CAV 0.020 +5DR plan-2 CAW 0.020 +5DR plan-2 HAG 0.020 +5DR plan-2 HAH 0.020 +5DR plan-2 HAI 0.020 +5DR plan-2 HAJ 0.020 +5DR plan-2 HAK 0.020 +5DR plan-3 CAL 0.020 +5DR plan-3 CAM 0.020 +5DR plan-3 CAN 0.020 +5DR plan-3 CAP 0.020 +5DR plan-3 CAV 0.020 +5DR plan-3 CAW 0.020 +5DR plan-3 CAX 0.020 +5DR plan-3 CAZ 0.020 +5DR plan-3 HAL 0.020 +5DR plan-3 HAM 0.020 +5DR plan-3 HAN 0.020 +5DR plan-3 OAS 0.020 +5DR plan-4 C2 0.020 +5DR plan-4 HNAA 0.020 +5DR plan-4 HNAC 0.020 +5DR plan-4 NAC 0.020 +5DR plan-5 C6 0.020 +5DR plan-5 HNAB 0.020 +5DR plan-5 HNAD 0.020 +5DR plan-5 NAD 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5DR ring-1 N1 YES +5DR ring-1 C2 YES +5DR ring-1 N3 YES +5DR ring-1 C4 YES +5DR ring-1 C5 YES +5DR ring-1 C6 YES +5DR ring-2 CAG YES +5DR ring-2 CAH YES +5DR ring-2 CAI YES +5DR ring-2 CAJ YES +5DR ring-2 CAK YES +5DR ring-2 CAV YES +5DR ring-3 CAL YES +5DR ring-3 CAM YES +5DR ring-3 CAN YES +5DR ring-3 CAW YES +5DR ring-3 CAX YES +5DR ring-3 CAZ YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5DR SMILES ACDLabs 12.01 n3c(c(C#CCc2cc(c1ccccc1)ccc2OC)c(nc3N)N)CC -5DR InChI InChI 1.03 InChI=1S/C22H22N4O/c1-3-19-18(21(23)26-22(24)25-19)11-7-10-17-14-16(12-13-20(17)27-2)15-8-5-4-6-9-15/h4-6,8-9,12-14H,3,10H2,1-2H3,(H4,23,24,25,26) -5DR InChIKey InChI 1.03 LBQMRSNKEUNXMT-UHFFFAOYSA-N -5DR SMILES_CANONICAL CACTVS 3.370 CCc1nc(N)nc(N)c1C#CCc2cc(ccc2OC)c3ccccc3 -5DR SMILES CACTVS 3.370 CCc1nc(N)nc(N)c1C#CCc2cc(ccc2OC)c3ccccc3 -5DR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3ccccc3 -5DR SMILES "OpenEye OEToolkits" 1.7.2 CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3ccccc3 +5DR SMILES ACDLabs 12.01 "n3c(c(C#CCc2cc(c1ccccc1)ccc2OC)c(nc3N)N)CC" +5DR InChI InChI 1.03 "InChI=1S/C22H22N4O/c1-3-19-18(21(23)26-22(24)25-19)11-7-10-17-14-16(12-13-20(17)27-2)15-8-5-4-6-9-15/h4-6,8-9,12-14H,3,10H2,1-2H3,(H4,23,24,25,26)" +5DR InChIKey InChI 1.03 LBQMRSNKEUNXMT-UHFFFAOYSA-N +5DR SMILES_CANONICAL CACTVS 3.370 "CCc1nc(N)nc(N)c1C#CCc2cc(ccc2OC)c3ccccc3" +5DR SMILES CACTVS 3.370 "CCc1nc(N)nc(N)c1C#CCc2cc(ccc2OC)c3ccccc3" +5DR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3ccccc3" +5DR SMILES "OpenEye OEToolkits" 1.7.2 "CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3ccccc3" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5DR acedrg 243 "dictionary generator" -5DR acedrg_database 11 "data source" -5DR rdkit 2017.03.2 "Chemoinformatics tool" -5DR refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5DR acedrg 326 "dictionary generator" +5DR acedrg_database 12 "data source" +5DR rdkit 2023.03.3 "Chemoinformatics tool" +5DR servalcat 0.4.120 'optimization tool' diff --git a/5/5DW.cif b/5/5DW.cif index 5eeff3b53..c2c87d1da 100644 --- a/5/5DW.cif +++ b/5/5DW.cif @@ -20,67 +20,97 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5DW C1 C1 C CSP 0 -52.735 -9.821 15.505 -5DW C2 C2 C CSP 0 -53.564 -10.411 14.913 -5DW N N N NT3 1 -46.767 -7.098 16.678 -5DW CA CA C CH1 0 -47.649 -6.198 17.471 -5DW C C C C 0 -46.787 -5.251 18.316 -5DW O O O O 0 -47.152 -4.061 18.393 -5DW CB CB C CH2 0 -48.601 -7.010 18.355 -5DW CG CG C CR6 0 -49.685 -7.749 17.609 -5DW CD1 CD1 C CR16 0 -50.712 -7.059 16.976 -5DW CD2 CD2 C CR16 0 -49.685 -9.137 17.532 -5DW CE1 CE1 C CR16 0 -51.701 -7.722 16.294 -5DW CE2 CE2 C CR16 0 -50.669 -9.812 16.854 -5DW CZ CZ C CR6 0 -51.700 -9.117 16.219 -5DW OXT O1 O OC -1 -45.781 -5.737 18.869 -5DW H1 H1 H H 0 -54.238 -10.874 14.447 -5DW H2 H2 H H 0 -47.265 -7.574 16.083 -5DW H H3 H H 0 -46.333 -7.673 17.236 -5DW H3 H4 H H 0 -46.153 -6.605 16.219 -5DW HA H5 H H 0 -48.188 -5.653 16.842 -5DW H6 H6 H H 0 -49.024 -6.399 18.994 -5DW H7 H7 H H 0 -48.071 -7.654 18.868 -5DW H8 H8 H H 0 -50.728 -6.117 17.016 -5DW H9 H9 H H 0 -48.997 -9.624 17.955 -5DW H10 H10 H H 0 -52.386 -7.233 15.874 -5DW H11 H11 H H 0 -50.648 -10.752 16.816 +5DW C1 C1 C CSP 0 2.114 3.671 -0.035 +5DW C2 C2 C CSP 0 2.570 4.746 0.095 +5DW N N N NT3 1 -1.683 -1.664 1.311 +5DW CA CA C CH1 0 -1.564 -1.783 -0.172 +5DW C C C C 0 -2.126 -3.146 -0.611 +5DW O O O O 0 -2.919 -3.137 -1.579 +5DW CB CB C CH2 0 -0.121 -1.612 -0.670 +5DW CG CG C CR6 0 0.468 -0.215 -0.502 +5DW CD1 CD1 C CR16 0 0.275 0.768 -1.469 +5DW CD2 CD2 C CR16 0 1.221 0.116 0.620 +5DW CE1 CE1 C CR16 0 0.804 2.025 -1.321 +5DW CE2 CE2 C CR16 0 1.754 1.371 0.776 +5DW CZ CZ C CR6 0 1.555 2.350 -0.194 +5DW OXT O1 O OC -1 -1.762 -4.169 0.017 +5DW H1 H1 H H 0 2.935 5.609 0.200 +5DW H2 H2 H H 0 -1.418 -0.850 1.597 +5DW H H H H 0 -1.188 -2.296 1.724 +5DW H3 H3 H H 0 -2.544 -1.776 1.554 +5DW HA HA H H 0 -2.120 -1.068 -0.582 +5DW H6 H6 H H 0 -0.094 -1.853 -1.623 +5DW H7 H7 H H 0 0.447 -2.257 -0.191 +5DW H8 H8 H H 0 -0.232 0.565 -2.239 +5DW H9 H9 H H 0 1.365 -0.535 1.288 +5DW H10 H10 H H 0 0.658 2.674 -1.989 +5DW H11 H11 H H 0 2.259 1.571 1.546 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5DW C1 C(C[6a]C[6a]2)(CH) +5DW C2 C(CC[6a])(H) +5DW N N(CCCH)(H)3 +5DW CA C(CC[6a]HH)(NH3)(COO)(H) +5DW C C(CCHN)(O)2 +5DW O O(CCO) +5DW CB C(C[6a]C[6a]2)(CCHN)(H)2 +5DW CG C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +5DW CD1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +5DW CD2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +5DW CE1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +5DW CE2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +5DW CZ C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +5DW OXT O(CCO) +5DW H1 H(CC) +5DW H2 H(NCHH) +5DW H H(NCHH) +5DW H3 H(NCHH) +5DW HA H(CCCN) +5DW H6 H(CC[6a]CH) +5DW H7 H(CC[6a]CH) +5DW H8 H(C[6a]C[6a]2) +5DW H9 H(C[6a]C[6a]2) +5DW H10 H(C[6a]C[6a]2) +5DW H11 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5DW C1 C2 TRIPLE n 1.177 0.0147 1.177 0.0147 -5DW C1 CZ SINGLE n 1.441 0.0159 1.441 0.0159 -5DW CE1 CZ DOUBLE y 1.393 0.0105 1.393 0.0105 -5DW CD1 CE1 SINGLE y 1.369 0.0100 1.369 0.0100 -5DW CE2 CZ SINGLE y 1.393 0.0105 1.393 0.0105 -5DW N CA SINGLE n 1.487 0.0100 1.487 0.0100 -5DW CG CD1 DOUBLE y 1.385 0.0110 1.385 0.0110 -5DW CD2 CE2 DOUBLE y 1.369 0.0100 1.369 0.0100 -5DW CA C SINGLE n 1.533 0.0100 1.533 0.0100 -5DW CA CB SINGLE n 1.531 0.0100 1.531 0.0100 -5DW CG CD2 SINGLE y 1.385 0.0110 1.385 0.0110 -5DW CB CG SINGLE n 1.508 0.0100 1.508 0.0100 -5DW C O DOUBLE n 1.247 0.0187 1.247 0.0187 -5DW C OXT SINGLE n 1.247 0.0187 1.247 0.0187 -5DW C2 H1 SINGLE n 1.048 0.0100 0.940 0.0200 -5DW N H2 SINGLE n 1.036 0.0160 0.911 0.0200 -5DW N H SINGLE n 1.036 0.0160 0.911 0.0200 -5DW N H3 SINGLE n 1.036 0.0160 0.911 0.0200 -5DW CA HA SINGLE n 1.089 0.0100 0.991 0.0200 -5DW CB H6 SINGLE n 1.089 0.0100 0.980 0.0164 -5DW CB H7 SINGLE n 1.089 0.0100 0.980 0.0164 -5DW CD1 H8 SINGLE n 1.082 0.0130 0.943 0.0173 -5DW CD2 H9 SINGLE n 1.082 0.0130 0.943 0.0173 -5DW CE1 H10 SINGLE n 1.082 0.0130 0.941 0.0168 -5DW CE2 H11 SINGLE n 1.082 0.0130 0.941 0.0168 +5DW C1 C2 TRIPLE n 1.175 0.0200 1.175 0.0200 +5DW C1 CZ SINGLE n 1.443 0.0177 1.443 0.0177 +5DW CE1 CZ DOUBLE y 1.393 0.0121 1.393 0.0121 +5DW CD1 CE1 SINGLE y 1.372 0.0100 1.372 0.0100 +5DW CE2 CZ SINGLE y 1.393 0.0121 1.393 0.0121 +5DW N CA SINGLE n 1.489 0.0100 1.489 0.0100 +5DW CG CD1 DOUBLE y 1.390 0.0116 1.390 0.0116 +5DW CD2 CE2 DOUBLE y 1.372 0.0100 1.372 0.0100 +5DW CA C SINGLE n 1.531 0.0171 1.531 0.0171 +5DW CA CB SINGLE n 1.532 0.0100 1.532 0.0100 +5DW CG CD2 SINGLE y 1.390 0.0116 1.390 0.0116 +5DW CB CG SINGLE n 1.523 0.0100 1.523 0.0100 +5DW C O DOUBLE n 1.251 0.0183 1.251 0.0183 +5DW C OXT SINGLE n 1.251 0.0183 1.251 0.0183 +5DW C2 H1 SINGLE n 1.044 0.0220 0.943 0.0200 +5DW N H2 SINGLE n 1.018 0.0520 0.902 0.0102 +5DW N H SINGLE n 1.018 0.0520 0.902 0.0102 +5DW N H3 SINGLE n 1.018 0.0520 0.902 0.0102 +5DW CA HA SINGLE n 1.092 0.0100 0.994 0.0200 +5DW CB H6 SINGLE n 1.092 0.0100 0.983 0.0163 +5DW CB H7 SINGLE n 1.092 0.0100 0.983 0.0163 +5DW CD1 H8 SINGLE n 1.085 0.0150 0.944 0.0143 +5DW CD2 H9 SINGLE n 1.085 0.0150 0.944 0.0143 +5DW CE1 H10 SINGLE n 1.085 0.0150 0.943 0.0163 +5DW CE2 H11 SINGLE n 1.085 0.0150 0.943 0.0163 loop_ _chem_comp_angle.comp_id @@ -89,47 +119,47 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5DW C2 C1 CZ 178.059 1.50 -5DW C1 C2 H1 178.126 3.00 -5DW CA N H2 109.646 1.54 -5DW CA N H 109.646 1.54 -5DW CA N H3 109.646 1.54 -5DW H2 N H 109.028 2.41 -5DW H2 N H3 109.028 2.41 -5DW H N H3 109.028 2.41 -5DW N CA C 109.448 1.50 -5DW N CA CB 110.494 1.50 -5DW N CA HA 108.601 1.50 -5DW C CA CB 111.331 2.53 -5DW C CA HA 108.450 1.50 -5DW CB CA HA 108.690 1.50 -5DW CA C O 117.228 2.13 -5DW CA C OXT 117.228 2.13 -5DW O C OXT 125.543 1.50 -5DW CA CB CG 114.745 1.55 -5DW CA CB H6 108.434 1.50 -5DW CA CB H7 108.434 1.50 -5DW CG CB H6 108.862 1.50 -5DW CG CB H7 108.862 1.50 -5DW H6 CB H7 107.782 1.50 -5DW CD1 CG CD2 117.900 1.50 -5DW CD1 CG CB 121.050 1.50 -5DW CD2 CG CB 121.050 1.50 -5DW CE1 CD1 CG 121.084 1.50 -5DW CE1 CD1 H8 119.533 1.50 -5DW CG CD1 H8 119.383 1.50 -5DW CE2 CD2 CG 121.084 1.50 -5DW CE2 CD2 H9 119.533 1.50 -5DW CG CD2 H9 119.383 1.50 -5DW CZ CE1 CD1 120.718 1.50 -5DW CZ CE1 H10 119.693 1.50 -5DW CD1 CE1 H10 119.590 1.50 -5DW CZ CE2 CD2 120.718 1.50 -5DW CZ CE2 H11 119.693 1.50 -5DW CD2 CE2 H11 119.590 1.50 -5DW C1 CZ CE1 120.752 1.50 -5DW C1 CZ CE2 120.752 1.50 -5DW CE1 CZ CE2 118.497 1.50 +5DW C2 C1 CZ 180.000 3.00 +5DW C1 C2 H1 180.000 3.00 +5DW CA N H2 109.791 3.00 +5DW CA N H 109.791 3.00 +5DW CA N H3 109.791 3.00 +5DW H2 N H 109.032 3.00 +5DW H2 N H3 109.032 3.00 +5DW H N H3 109.032 3.00 +5DW N CA C 109.085 1.50 +5DW N CA CB 109.965 3.00 +5DW N CA HA 108.547 1.50 +5DW C CA CB 111.980 3.00 +5DW C CA HA 108.746 1.50 +5DW CB CA HA 108.686 1.50 +5DW CA C O 117.219 3.00 +5DW CA C OXT 117.219 3.00 +5DW O C OXT 125.562 1.50 +5DW CA CB CG 114.693 2.05 +5DW CA CB H6 108.494 1.50 +5DW CA CB H7 108.494 1.50 +5DW CG CB H6 108.859 1.50 +5DW CG CB H7 108.859 1.50 +5DW H6 CB H7 107.843 2.16 +5DW CD1 CG CD2 117.949 1.50 +5DW CD1 CG CB 121.025 1.50 +5DW CD2 CG CB 121.025 1.50 +5DW CE1 CD1 CG 121.095 1.50 +5DW CE1 CD1 H8 119.528 1.50 +5DW CG CD1 H8 119.377 1.50 +5DW CE2 CD2 CG 121.095 1.50 +5DW CE2 CD2 H9 119.528 1.50 +5DW CG CD2 H9 119.377 1.50 +5DW CZ CE1 CD1 120.649 1.50 +5DW CZ CE1 H10 119.720 1.50 +5DW CD1 CE1 H10 119.631 1.50 +5DW CZ CE2 CD2 120.649 1.50 +5DW CZ CE2 H11 119.720 1.50 +5DW CD2 CE2 H11 119.631 1.50 +5DW C1 CZ CE1 120.719 1.50 +5DW C1 CZ CE2 120.719 1.50 +5DW CE1 CZ CE2 118.563 1.50 loop_ _chem_comp_tor.comp_id @@ -141,18 +171,16 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5DW other_tor_1 CZ C1 C2 H1 180.000 10.0 1 -5DW other_tor_2 C2 C1 CZ CE1 90.000 10.0 1 -5DW const_10 CD1 CE1 CZ C1 180.000 10.0 2 -5DW const_14 CD2 CE2 CZ C1 180.000 10.0 2 -5DW sp3_sp3_1 C CA N H2 180.000 10.0 3 -5DW sp2_sp3_1 O C CA N 0.000 10.0 6 -5DW sp3_sp3_10 N CA CB CG 180.000 10.0 3 -5DW sp2_sp3_8 CD1 CG CB CA -90.000 10.0 6 -5DW const_sp2_sp2_2 CE1 CD1 CG CB 180.000 5.0 2 -5DW const_22 CE2 CD2 CG CB 180.000 10.0 2 -5DW const_sp2_sp2_5 CG CD1 CE1 CZ 0.000 5.0 2 -5DW const_17 CG CD2 CE2 CZ 0.000 10.0 2 +5DW chi1 N CA CB CG -60.000 10.0 3 +5DW chi2 CA CB CG CD1 90.000 20.0 6 +5DW const_0 CD1 CE1 CZ CE2 0.000 0.0 1 +5DW const_1 CG CD1 CE1 CZ 0.000 0.0 1 +5DW const_2 CE1 CZ CE2 CD2 0.000 0.0 1 +5DW const_3 CB CG CD1 CE1 0.000 0.0 1 +5DW const_4 CZ CE2 CD2 CG 0.000 0.0 1 +5DW sp3_sp3_1 C CA N H2 180.000 10.0 3 +5DW const_5 CE2 CD2 CG CD1 0.000 0.0 1 +5DW sp2_sp3_1 O C CA N 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -186,26 +214,38 @@ _chem_comp_plane_atom.dist_esd 5DW plan-2 O 0.020 5DW plan-2 OXT 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5DW ring-1 CG YES +5DW ring-1 CD1 YES +5DW ring-1 CD2 YES +5DW ring-1 CE1 YES +5DW ring-1 CE2 YES +5DW ring-1 CZ YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5DW SMILES ACDLabs 12.01 C(c1ccc(CC(N)C(=O)O)cc1)#C -5DW InChI InChI 1.03 InChI=1S/C11H11NO2/c1-2-8-3-5-9(6-4-8)7-10(12)11(13)14/h1,3-6,10H,7,12H2,(H,13,14)/t10-/m0/s1 +5DW SMILES ACDLabs 12.01 "C(c1ccc(CC(N)C(=O)O)cc1)#C" +5DW InChI InChI 1.03 "InChI=1S/C11H11NO2/c1-2-8-3-5-9(6-4-8)7-10(12)11(13)14/h1,3-6,10H,7,12H2,(H,13,14)/t10-/m0/s1" 5DW InChIKey InChI 1.03 PPDNGMUGVMESGE-JTQLQIEISA-N -5DW SMILES_CANONICAL CACTVS 3.385 N[C@@H](Cc1ccc(cc1)C#C)C(O)=O -5DW SMILES CACTVS 3.385 N[CH](Cc1ccc(cc1)C#C)C(O)=O -5DW SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 C#Cc1ccc(cc1)C[C@@H](C(=O)O)N -5DW SMILES "OpenEye OEToolkits" 1.9.2 C#Cc1ccc(cc1)CC(C(=O)O)N +5DW SMILES_CANONICAL CACTVS 3.385 "N[C@@H](Cc1ccc(cc1)C#C)C(O)=O" +5DW SMILES CACTVS 3.385 "N[CH](Cc1ccc(cc1)C#C)C(O)=O" +5DW SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C#Cc1ccc(cc1)C[C@@H](C(=O)O)N" +5DW SMILES "OpenEye OEToolkits" 1.9.2 "C#Cc1ccc(cc1)CC(C(=O)O)N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5DW acedrg 243 "dictionary generator" -5DW acedrg_database 11 "data source" -5DW rdkit 2017.03.2 "Chemoinformatics tool" -5DW refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5DW acedrg 326 "dictionary generator" +5DW acedrg_database 12 "data source" +5DW rdkit 2023.03.3 "Chemoinformatics tool" +5DW servalcat 0.4.120 'optimization tool' diff --git a/5/5EL.cif b/5/5EL.cif index 8dd7c4b47..2ad666d47 100644 --- a/5/5EL.cif +++ b/5/5EL.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,155 +7,223 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5EL 5EL 4-(4-{[(3S)-3-HYDROXY-1-AZABICYCLO[2.2.2]OCT-3-YL]ETHYNYL}PHENOXY)-N-(PYRIDIN-4-YLMETHYL)BENZAMIDE NON-POLYMER 61 34 . -# +5EL 5EL "4-(4-{[(3S)-3-HYDROXY-1-AZABICYCLO[2.2.2]OCT-3-YL]ETHYNYL}PHENOXY)-N-(PYRIDIN-4-YLMETHYL)BENZAMIDE" NON-POLYMER 61 34 . + data_comp_5EL -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5EL C1 C CR16 0 55.143 -14.476 22.888 -5EL C2 C CR16 0 54.246 -13.689 23.589 -5EL C3 C CR6 0 54.693 -12.956 24.673 -5EL C4 C CR16 0 56.022 -12.989 25.050 -5EL C5 C CR16 0 56.910 -13.778 24.343 -5EL C6 C CR6 0 56.490 -14.536 23.249 -5EL C7 C CSP 0 57.420 -15.357 22.515 -5EL C8 C CSP 0 58.238 -16.002 21.929 -5EL C9 C CT 0 59.190 -16.837 21.158 -5EL C10 C CH2 0 59.495 -18.149 21.918 -5EL N1 N NT 0 60.946 -18.308 22.165 -5EL C11 C CH2 0 61.676 -18.278 20.872 -5EL C12 C CH2 0 61.496 -16.925 20.148 -5EL C13 C CH1 0 60.523 -16.071 20.973 -5EL C14 C CH2 0 61.193 -15.823 22.335 -5EL C15 C CH2 0 61.419 -17.189 23.018 -5EL O1 O OH1 0 58.558 -17.079 19.918 -5EL O2 O O2 0 53.864 -12.129 25.428 -5EL C16 C CR6 0 52.543 -12.423 25.757 -5EL C17 C CR16 0 52.153 -13.656 26.247 -5EL C18 C CR16 0 50.821 -13.869 26.564 -5EL C19 C CR6 0 49.872 -12.860 26.399 -5EL C20 C CR16 0 50.298 -11.624 25.916 -5EL C21 C CR16 0 51.626 -11.402 25.596 -5EL C22 C C 0 48.424 -13.068 26.747 -5EL O3 O O 0 47.849 -12.280 27.498 -5EL N2 N NH1 0 47.815 -14.137 26.219 -5EL C23 C CH2 0 46.436 -14.495 26.539 -5EL C24 C CR6 0 45.426 -13.638 25.812 -5EL C25 C CR16 0 45.269 -13.728 24.437 -5EL C26 C CR16 0 44.332 -12.929 23.809 -5EL N3 N NRD6 0 43.551 -12.059 24.454 -5EL C27 C CR16 0 43.706 -11.979 25.778 -5EL C28 C CR16 0 44.616 -12.737 26.489 -5EL H1 H H 0 54.836 -14.979 22.153 -5EL H2 H H 0 53.341 -13.660 23.330 -5EL H4 H H 0 56.320 -12.483 25.786 -5EL H5 H H 0 57.814 -13.803 24.606 -5EL H101 H H 0 59.020 -18.141 22.779 -5EL H102 H H 0 59.167 -18.914 21.397 -5EL H111 H H 0 62.629 -18.433 21.031 -5EL H112 H H 0 61.347 -18.998 20.295 -5EL H121 H H 0 61.142 -17.067 19.243 -5EL H122 H H 0 62.362 -16.466 20.074 -5EL H13 H H 0 60.343 -15.211 20.515 -5EL H141 H H 0 60.629 -15.249 22.897 -5EL H142 H H 0 62.055 -15.370 22.200 -5EL H151 H H 0 62.373 -17.302 23.206 -5EL H152 H H 0 60.941 -17.205 23.872 -5EL HA H H 0 58.925 -17.731 19.520 -5EL H17 H H 0 52.783 -14.346 26.358 -5EL H18 H H 0 50.555 -14.710 26.891 -5EL H20 H H 0 49.674 -10.928 25.801 -5EL H21 H H 0 51.900 -10.564 25.268 -5EL HB H H 0 48.250 -14.644 25.653 -5EL H231 H H 0 46.294 -14.411 27.506 -5EL H232 H H 0 46.287 -15.433 26.298 -5EL H25 H H 0 45.797 -14.328 23.934 -5EL H26 H H 0 44.238 -13.000 22.873 -5EL H27 H H 0 43.163 -11.370 26.251 -5EL H28 H H 0 44.686 -12.642 27.427 +5EL C1 C1 C CR16 0 55.317 -14.531 22.974 +5EL C2 C2 C CR16 0 54.334 -13.891 23.697 +5EL C3 C3 C CR6 0 54.686 -13.052 24.737 +5EL C4 C4 C CR16 0 56.012 -12.887 25.084 +5EL C5 C5 C CR16 0 56.991 -13.537 24.358 +5EL C6 C6 C CR6 0 56.661 -14.366 23.289 +5EL C7 C7 C CSP 0 57.667 -15.058 22.529 +5EL C8 C8 C CSP 0 58.444 -15.700 21.891 +5EL C9 C9 C CT 0 59.375 -16.543 21.105 +5EL C10 C10 C CH2 0 59.588 -17.943 21.789 +5EL N1 N1 N N30 0 61.057 -18.157 22.070 +5EL C11 C11 C CH2 0 61.854 -18.114 20.770 +5EL C12 C12 C CH2 0 61.715 -16.714 20.093 +5EL C13 C13 C CH1 0 60.782 -15.852 20.973 +5EL C14 C14 C CH2 0 61.439 -15.673 22.362 +5EL C15 C15 C CH2 0 61.570 -17.082 23.020 +5EL O1 O1 O OH1 0 58.673 -16.655 19.872 +5EL O2 O2 O O 0 53.756 -12.374 25.548 +5EL C16 C16 C CR6 0 52.413 -12.634 25.877 +5EL C17 C17 C CR16 0 51.835 -13.885 25.784 +5EL C18 C18 C CR16 0 50.506 -14.053 26.107 +5EL C19 C19 C CR6 0 49.714 -12.987 26.530 +5EL C20 C20 C CR16 0 50.320 -11.730 26.591 +5EL C21 C21 C CR16 0 51.653 -11.551 26.270 +5EL C22 C22 C C 0 48.246 -13.127 26.879 +5EL O3 O3 O O 0 47.655 -12.209 27.459 +5EL N2 N2 N NH1 0 47.598 -14.240 26.489 +5EL C23 C23 C CH2 0 46.187 -14.514 26.745 +5EL C24 C24 C CR6 0 45.278 -13.773 25.795 +5EL C25 C25 C CR16 0 45.240 -14.094 24.448 +5EL C26 C26 C CR16 0 44.397 -13.393 23.606 +5EL N3 N3 N N20 0 43.600 -12.407 24.016 +5EL C27 C27 C CR16 0 43.640 -12.102 25.312 +5EL C28 C28 C CR16 0 44.451 -12.748 26.225 +5EL H1 H1 H H 0 55.071 -15.089 22.256 +5EL H2 H2 H H 0 53.430 -14.004 23.459 +5EL H4 H4 H H 0 56.250 -12.327 25.804 +5EL H5 H5 H H 0 57.896 -13.414 24.590 +5EL H101 H101 H H 0 59.257 -18.652 21.192 +5EL H102 H102 H H 0 59.079 -17.992 22.630 +5EL H111 H111 H H 0 61.526 -18.813 20.153 +5EL H112 H112 H H 0 62.807 -18.297 20.956 +5EL H121 H121 H H 0 61.332 -16.811 19.197 +5EL H122 H122 H H 0 62.594 -16.289 20.009 +5EL H13 H13 H H 0 60.648 -14.965 20.549 +5EL H141 H141 H H 0 60.893 -15.088 22.924 +5EL H142 H142 H H 0 62.325 -15.263 22.266 +5EL H151 H151 H H 0 62.518 -17.256 23.241 +5EL H152 H152 H H 0 61.053 -17.103 23.862 +5EL HA HA H H 0 58.992 -17.226 19.330 +5EL H17 H17 H H 0 52.346 -14.626 25.521 +5EL H18 H18 H H 0 50.141 -14.917 26.054 +5EL H20 H20 H H 0 49.816 -10.983 26.863 +5EL H21 H21 H H 0 52.040 -10.695 26.324 +5EL HB HB H H 0 47.983 -14.857 26.024 +5EL H231 H231 H H 0 45.972 -14.264 27.669 +5EL H232 H232 H H 0 46.029 -15.478 26.650 +5EL H25 H25 H H 0 45.783 -14.782 24.108 +5EL H26 H26 H H 0 44.382 -13.624 22.692 +5EL H27 H27 H H 0 43.083 -11.407 25.621 +5EL H28 H28 H H 0 44.442 -12.494 27.130 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5EL C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +5EL C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +5EL C3 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,2|H<1>} +5EL C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +5EL C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +5EL C6 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +5EL C7 C(C[6a]C[6a]2)(CC[6,6]) +5EL C8 C(C[6,6]C[3x6]C[6,6]O)(CC[6a]) +5EL C9 C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CC)(OH){2|C<4>,4|H<1>} +5EL C10 C[6,6](C[6,6]C[3x6]CO)(N[3x6]C[6,6]2)(H)2{2|C<4>,5|H<1>} +5EL N1 N[3x6](C[6,6]C[6,6]HH)3{1|C<2>,1|C<4>,1|O<2>,4|H<1>} +5EL C11 C[6,6](C[6,6]C[3x6]HH)(N[3x6]C[6,6]2)(H)2{2|C<4>,5|H<1>} +5EL C12 C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(H)2{1|C<2>,1|O<2>,2|C<4>,2|H<1>} +5EL C13 C[3x6](C[6,6]C[6,6]CO)(C[6,6]C[6,6]HH)2(H){1|N<3>,6|H<1>} +5EL C14 C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(H)2{1|C<2>,1|O<2>,2|C<4>,2|H<1>} +5EL C15 C[6,6](C[6,6]C[3x6]HH)(N[3x6]C[6,6]2)(H)2{2|C<4>,5|H<1>} +5EL O1 O(C[6,6]C[3x6]C[6,6]C)(H) +5EL O2 O(C[6a]C[6a]2)2 +5EL C16 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,2|H<1>} +5EL C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +5EL C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +5EL C19 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +5EL C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +5EL C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +5EL C22 C(C[6a]C[6a]2)(NCH)(O) +5EL O3 O(CC[6a]N) +5EL N2 N(CC[6a]HH)(CC[6a]O)(H) +5EL C23 C(C[6a]C[6a]2)(NCH)(H)2 +5EL C24 C[6a](C[6a]C[6a]H)2(CHHN){1|N<2>,2|H<1>} +5EL C25 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +5EL C26 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +5EL N3 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +5EL C27 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +5EL C28 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +5EL H1 H(C[6a]C[6a]2) +5EL H2 H(C[6a]C[6a]2) +5EL H4 H(C[6a]C[6a]2) +5EL H5 H(C[6a]C[6a]2) +5EL H101 H(C[6,6]C[6,6]N[3x6]H) +5EL H102 H(C[6,6]C[6,6]N[3x6]H) +5EL H111 H(C[6,6]C[6,6]N[3x6]H) +5EL H112 H(C[6,6]C[6,6]N[3x6]H) +5EL H121 H(C[6,6]C[3x6]C[6,6]H) +5EL H122 H(C[6,6]C[3x6]C[6,6]H) +5EL H13 H(C[3x6]C[6,6]3) +5EL H141 H(C[6,6]C[3x6]C[6,6]H) +5EL H142 H(C[6,6]C[3x6]C[6,6]H) +5EL H151 H(C[6,6]C[6,6]N[3x6]H) +5EL H152 H(C[6,6]C[6,6]N[3x6]H) +5EL HA H(OC[6,6]) +5EL H17 H(C[6a]C[6a]2) +5EL H18 H(C[6a]C[6a]2) +5EL H20 H(C[6a]C[6a]2) +5EL H21 H(C[6a]C[6a]2) +5EL HB H(NCC) +5EL H231 H(CC[6a]HN) +5EL H232 H(CC[6a]HN) +5EL H25 H(C[6a]C[6a]2) +5EL H26 H(C[6a]C[6a]N[6a]) +5EL H27 H(C[6a]C[6a]N[6a]) +5EL H28 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5EL C1 C2 DOUBLE y 1.379 0.0100 1.379 0.0100 -5EL C1 C6 SINGLE y 1.393 0.0100 1.393 0.0100 -5EL C2 C3 SINGLE y 1.377 0.0100 1.377 0.0100 -5EL C3 C4 DOUBLE y 1.377 0.0100 1.377 0.0100 -5EL C3 O2 SINGLE n 1.390 0.0100 1.390 0.0100 -5EL C4 C5 SINGLE y 1.379 0.0100 1.379 0.0100 -5EL C5 C6 DOUBLE y 1.393 0.0100 1.393 0.0100 -5EL C6 C7 SINGLE n 1.440 0.0135 1.440 0.0135 -5EL C7 C8 TRIPLE n 1.195 0.0100 1.195 0.0100 -5EL C8 C9 SINGLE n 1.481 0.0100 1.481 0.0100 -5EL C9 C10 SINGLE n 1.523 0.0171 1.523 0.0171 -5EL C9 C13 SINGLE n 1.533 0.0142 1.533 0.0142 -5EL C9 O1 SINGLE n 1.404 0.0161 1.404 0.0161 -5EL C10 N1 SINGLE n 1.468 0.0152 1.468 0.0152 -5EL N1 C11 SINGLE n 1.475 0.0138 1.475 0.0138 -5EL N1 C15 SINGLE n 1.475 0.0138 1.475 0.0138 -5EL C11 C12 SINGLE n 1.540 0.0100 1.540 0.0100 -5EL C12 C13 SINGLE n 1.532 0.0107 1.532 0.0107 -5EL C13 C14 SINGLE n 1.532 0.0107 1.532 0.0107 -5EL C14 C15 SINGLE n 1.540 0.0100 1.540 0.0100 -5EL O2 C16 SINGLE n 1.390 0.0100 1.390 0.0100 -5EL C16 C17 DOUBLE y 1.376 0.0112 1.376 0.0112 -5EL C16 C21 SINGLE y 1.376 0.0112 1.376 0.0112 -5EL C17 C18 SINGLE y 1.381 0.0100 1.381 0.0100 -5EL C18 C19 DOUBLE y 1.391 0.0100 1.391 0.0100 -5EL C19 C20 SINGLE y 1.391 0.0100 1.391 0.0100 -5EL C19 C22 SINGLE n 1.502 0.0100 1.502 0.0100 -5EL C20 C21 DOUBLE y 1.381 0.0100 1.381 0.0100 -5EL C22 O3 DOUBLE n 1.230 0.0114 1.230 0.0114 -5EL C22 N2 SINGLE n 1.334 0.0100 1.334 0.0100 -5EL N2 C23 SINGLE n 1.458 0.0100 1.458 0.0100 -5EL C23 C24 SINGLE n 1.510 0.0100 1.510 0.0100 -5EL C24 C25 DOUBLE y 1.384 0.0100 1.384 0.0100 -5EL C24 C28 SINGLE y 1.384 0.0100 1.384 0.0100 -5EL C25 C26 SINGLE y 1.378 0.0103 1.378 0.0103 -5EL C26 N3 DOUBLE y 1.331 0.0107 1.331 0.0107 -5EL N3 C27 SINGLE y 1.331 0.0107 1.331 0.0107 -5EL C27 C28 DOUBLE y 1.378 0.0103 1.378 0.0103 -5EL C1 H1 SINGLE n 1.082 0.0130 0.942 0.0184 -5EL C2 H2 SINGLE n 1.082 0.0130 0.942 0.0129 -5EL C4 H4 SINGLE n 1.082 0.0130 0.942 0.0129 -5EL C5 H5 SINGLE n 1.082 0.0130 0.942 0.0184 -5EL C10 H101 SINGLE n 1.089 0.0100 0.982 0.0140 -5EL C10 H102 SINGLE n 1.089 0.0100 0.982 0.0140 -5EL C11 H111 SINGLE n 1.089 0.0100 0.979 0.0102 -5EL C11 H112 SINGLE n 1.089 0.0100 0.979 0.0102 -5EL C12 H121 SINGLE n 1.089 0.0100 0.983 0.0199 -5EL C12 H122 SINGLE n 1.089 0.0100 0.983 0.0199 -5EL C13 H13 SINGLE n 1.089 0.0100 0.991 0.0165 -5EL C14 H141 SINGLE n 1.089 0.0100 0.983 0.0199 -5EL C14 H142 SINGLE n 1.089 0.0100 0.983 0.0199 -5EL C15 H151 SINGLE n 1.089 0.0100 0.979 0.0102 -5EL C15 H152 SINGLE n 1.089 0.0100 0.979 0.0102 -5EL O1 HA SINGLE n 0.970 0.0120 0.848 0.0200 -5EL C17 H17 SINGLE n 1.082 0.0130 0.941 0.0179 -5EL C18 H18 SINGLE n 1.082 0.0130 0.941 0.0168 -5EL C20 H20 SINGLE n 1.082 0.0130 0.941 0.0168 -5EL C21 H21 SINGLE n 1.082 0.0130 0.941 0.0179 -5EL N2 HB SINGLE n 1.016 0.0100 0.875 0.0200 -5EL C23 H231 SINGLE n 1.089 0.0100 0.980 0.0169 -5EL C23 H232 SINGLE n 1.089 0.0100 0.980 0.0169 -5EL C25 H25 SINGLE n 1.082 0.0130 0.945 0.0100 -5EL C26 H26 SINGLE n 1.082 0.0130 0.943 0.0162 -5EL C27 H27 SINGLE n 1.082 0.0130 0.943 0.0162 -5EL C28 H28 SINGLE n 1.082 0.0130 0.945 0.0100 +5EL C1 C2 DOUBLE y 1.380 0.0100 1.380 0.0100 +5EL C1 C6 SINGLE y 1.393 0.0100 1.393 0.0100 +5EL C2 C3 SINGLE y 1.379 0.0100 1.379 0.0100 +5EL C3 C4 DOUBLE y 1.379 0.0100 1.379 0.0100 +5EL C3 O2 SINGLE n 1.393 0.0141 1.393 0.0141 +5EL C4 C5 SINGLE y 1.380 0.0100 1.380 0.0100 +5EL C5 C6 DOUBLE y 1.393 0.0100 1.393 0.0100 +5EL C6 C7 SINGLE n 1.439 0.0105 1.439 0.0105 +5EL C7 C8 TRIPLE n 1.195 0.0153 1.195 0.0153 +5EL C8 C9 SINGLE n 1.481 0.0100 1.481 0.0100 +5EL C9 C10 SINGLE n 1.533 0.0200 1.533 0.0200 +5EL C9 C13 SINGLE n 1.536 0.0157 1.536 0.0157 +5EL C9 O1 SINGLE n 1.409 0.0192 1.409 0.0192 +5EL C10 N1 SINGLE n 1.469 0.0199 1.469 0.0199 +5EL N1 C11 SINGLE n 1.483 0.0198 1.483 0.0198 +5EL N1 C15 SINGLE n 1.483 0.0198 1.483 0.0198 +5EL C11 C12 SINGLE n 1.537 0.0171 1.537 0.0171 +5EL C12 C13 SINGLE n 1.529 0.0117 1.529 0.0117 +5EL C13 C14 SINGLE n 1.529 0.0117 1.529 0.0117 +5EL C14 C15 SINGLE n 1.537 0.0171 1.537 0.0171 +5EL O2 C16 SINGLE n 1.393 0.0141 1.393 0.0141 +5EL C16 C17 DOUBLE y 1.380 0.0100 1.380 0.0100 +5EL C16 C21 SINGLE y 1.380 0.0100 1.380 0.0100 +5EL C17 C18 SINGLE y 1.381 0.0100 1.381 0.0100 +5EL C18 C19 DOUBLE y 1.391 0.0100 1.391 0.0100 +5EL C19 C20 SINGLE y 1.391 0.0100 1.391 0.0100 +5EL C19 C22 SINGLE n 1.501 0.0108 1.501 0.0108 +5EL C20 C21 DOUBLE y 1.381 0.0100 1.381 0.0100 +5EL C22 O3 DOUBLE n 1.230 0.0143 1.230 0.0143 +5EL C22 N2 SINGLE n 1.335 0.0100 1.335 0.0100 +5EL N2 C23 SINGLE n 1.458 0.0100 1.458 0.0100 +5EL C23 C24 SINGLE n 1.508 0.0100 1.508 0.0100 +5EL C24 C25 DOUBLE y 1.385 0.0104 1.385 0.0104 +5EL C24 C28 SINGLE y 1.385 0.0104 1.385 0.0104 +5EL C25 C26 SINGLE y 1.382 0.0100 1.382 0.0100 +5EL C26 N3 DOUBLE y 1.332 0.0156 1.332 0.0156 +5EL N3 C27 SINGLE y 1.332 0.0156 1.332 0.0156 +5EL C27 C28 DOUBLE y 1.382 0.0100 1.382 0.0100 +5EL C1 H1 SINGLE n 1.085 0.0150 0.942 0.0182 +5EL C2 H2 SINGLE n 1.085 0.0150 0.943 0.0166 +5EL C4 H4 SINGLE n 1.085 0.0150 0.943 0.0166 +5EL C5 H5 SINGLE n 1.085 0.0150 0.942 0.0182 +5EL C10 H101 SINGLE n 1.092 0.0100 0.982 0.0177 +5EL C10 H102 SINGLE n 1.092 0.0100 0.982 0.0177 +5EL C11 H111 SINGLE n 1.092 0.0100 0.988 0.0100 +5EL C11 H112 SINGLE n 1.092 0.0100 0.988 0.0100 +5EL C12 H121 SINGLE n 1.092 0.0100 0.979 0.0186 +5EL C12 H122 SINGLE n 1.092 0.0100 0.979 0.0186 +5EL C13 H13 SINGLE n 1.092 0.0100 0.992 0.0178 +5EL C14 H141 SINGLE n 1.092 0.0100 0.979 0.0186 +5EL C14 H142 SINGLE n 1.092 0.0100 0.979 0.0186 +5EL C15 H151 SINGLE n 1.092 0.0100 0.988 0.0100 +5EL C15 H152 SINGLE n 1.092 0.0100 0.988 0.0100 +5EL O1 HA SINGLE n 0.972 0.0180 0.846 0.0200 +5EL C17 H17 SINGLE n 1.085 0.0150 0.941 0.0175 +5EL C18 H18 SINGLE n 1.085 0.0150 0.942 0.0169 +5EL C20 H20 SINGLE n 1.085 0.0150 0.942 0.0169 +5EL C21 H21 SINGLE n 1.085 0.0150 0.941 0.0175 +5EL N2 HB SINGLE n 1.013 0.0120 0.870 0.0200 +5EL C23 H231 SINGLE n 1.092 0.0100 0.981 0.0141 +5EL C23 H232 SINGLE n 1.092 0.0100 0.981 0.0141 +5EL C25 H25 SINGLE n 1.085 0.0150 0.940 0.0102 +5EL C26 H26 SINGLE n 1.085 0.0150 0.943 0.0157 +5EL C27 H27 SINGLE n 1.085 0.0150 0.943 0.0157 +5EL C28 H28 SINGLE n 1.085 0.0150 0.940 0.0102 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -164,119 +231,120 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5EL C2 C1 C6 121.203 1.50 -5EL C2 C1 H1 119.219 1.50 -5EL C6 C1 H1 119.579 1.50 -5EL C1 C2 C3 119.120 1.50 -5EL C1 C2 H2 120.352 1.50 -5EL C3 C2 H2 120.528 1.50 -5EL C2 C3 C4 120.967 1.50 -5EL C2 C3 O2 119.517 3.00 -5EL C4 C3 O2 119.517 3.00 -5EL C3 C4 C5 119.120 1.50 -5EL C3 C4 H4 120.528 1.50 -5EL C5 C4 H4 120.352 1.50 -5EL C4 C5 C6 121.203 1.50 -5EL C4 C5 H5 119.219 1.50 -5EL C6 C5 H5 119.579 1.50 -5EL C1 C6 C5 118.388 1.50 -5EL C1 C6 C7 120.806 1.50 -5EL C5 C6 C7 120.806 1.50 -5EL C6 C7 C8 176.938 2.05 -5EL C7 C8 C9 176.979 1.84 -5EL C8 C9 C10 110.045 1.50 -5EL C8 C9 C13 108.996 1.50 -5EL C8 C9 O1 108.982 2.23 -5EL C10 C9 C13 109.121 1.55 -5EL C10 C9 O1 108.706 2.83 -5EL C13 C9 O1 110.777 2.46 -5EL C9 C10 N1 110.807 1.50 -5EL C9 C10 H101 108.380 1.95 -5EL C9 C10 H102 108.380 1.95 -5EL N1 C10 H101 109.341 1.50 -5EL N1 C10 H102 109.341 1.50 -5EL H101 C10 H102 108.278 1.50 -5EL C10 N1 C11 108.632 1.50 -5EL C10 N1 C15 108.632 1.50 -5EL C11 N1 C15 108.632 1.50 -5EL N1 C11 C12 110.553 3.00 -5EL N1 C11 H111 109.604 1.50 -5EL N1 C11 H112 109.604 1.50 -5EL C12 C11 H111 109.367 1.50 -5EL C12 C11 H112 109.367 1.50 -5EL H111 C11 H112 107.990 1.50 -5EL C11 C12 C13 108.062 1.50 -5EL C11 C12 H121 110.069 1.50 -5EL C11 C12 H122 110.069 1.50 -5EL C13 C12 H121 109.837 1.50 -5EL C13 C12 H122 109.837 1.50 -5EL H121 C12 H122 108.463 1.50 -5EL C9 C13 C12 109.308 1.50 -5EL C9 C13 C14 109.308 1.50 -5EL C9 C13 H13 108.729 2.25 -5EL C12 C13 C14 108.677 1.50 -5EL C12 C13 H13 110.188 1.50 -5EL C14 C13 H13 110.188 1.50 -5EL C13 C14 C15 108.062 1.50 -5EL C13 C14 H141 109.837 1.50 -5EL C13 C14 H142 109.837 1.50 -5EL C15 C14 H141 110.069 1.50 -5EL C15 C14 H142 110.069 1.50 -5EL H141 C14 H142 108.463 1.50 -5EL N1 C15 C14 110.553 3.00 -5EL N1 C15 H151 109.604 1.50 -5EL N1 C15 H152 109.604 1.50 -5EL C14 C15 H151 109.367 1.50 -5EL C14 C15 H152 109.367 1.50 -5EL H151 C15 H152 107.990 1.50 -5EL C9 O1 HA 109.287 1.50 -5EL C3 O2 C16 119.193 2.13 -5EL O2 C16 C17 119.514 3.00 -5EL O2 C16 C21 119.514 3.00 -5EL C17 C16 C21 120.972 1.50 -5EL C16 C17 C18 119.125 1.50 -5EL C16 C17 H17 120.525 1.50 -5EL C18 C17 H17 120.350 1.50 -5EL C17 C18 C19 120.967 1.50 -5EL C17 C18 H18 119.291 1.50 -5EL C19 C18 H18 119.742 1.50 -5EL C18 C19 C20 118.843 1.50 -5EL C18 C19 C22 120.578 2.80 -5EL C20 C19 C22 120.578 2.80 -5EL C19 C20 C21 120.967 1.50 -5EL C19 C20 H20 119.742 1.50 -5EL C21 C20 H20 119.291 1.50 -5EL C16 C21 C20 119.125 1.50 -5EL C16 C21 H21 120.525 1.50 -5EL C20 C21 H21 120.350 1.50 -5EL C19 C22 O3 120.965 1.50 -5EL C19 C22 N2 116.722 1.50 -5EL O3 C22 N2 122.313 1.50 -5EL C22 N2 C23 121.850 1.50 -5EL C22 N2 HB 119.513 1.50 -5EL C23 N2 HB 118.637 1.50 -5EL N2 C23 C24 112.551 1.55 -5EL N2 C23 H231 109.133 1.50 -5EL N2 C23 H232 109.133 1.50 -5EL C24 C23 H231 109.073 1.50 -5EL C24 C23 H232 109.073 1.50 -5EL H231 C23 H232 107.860 1.50 -5EL C23 C24 C25 121.365 1.86 -5EL C23 C24 C28 121.374 1.86 -5EL C25 C24 C28 117.270 1.50 -5EL C24 C25 C26 119.395 1.50 -5EL C24 C25 H25 120.324 1.50 -5EL C26 C25 H25 120.281 1.50 -5EL C25 C26 N3 123.674 1.50 -5EL C25 C26 H26 118.347 1.50 -5EL N3 C26 H26 117.979 1.50 -5EL C26 N3 C27 116.593 1.50 -5EL N3 C27 C28 123.674 1.50 -5EL N3 C27 H27 117.979 1.50 -5EL C28 C27 H27 118.347 1.50 -5EL C24 C28 C27 119.395 1.50 -5EL C24 C28 H28 120.324 1.50 -5EL C27 C28 H28 120.281 1.50 +5EL C2 C1 C6 121.072 1.50 +5EL C2 C1 H1 119.283 1.50 +5EL C6 C1 H1 119.644 1.50 +5EL C1 C2 C3 119.156 1.50 +5EL C1 C2 H2 120.357 1.50 +5EL C3 C2 H2 120.487 1.50 +5EL C2 C3 C4 121.040 1.50 +5EL C2 C3 O2 119.480 3.00 +5EL C4 C3 O2 119.480 3.00 +5EL C3 C4 C5 119.156 1.50 +5EL C3 C4 H4 120.487 1.50 +5EL C5 C4 H4 120.357 1.50 +5EL C4 C5 C6 121.072 1.50 +5EL C4 C5 H5 119.283 1.50 +5EL C6 C5 H5 119.644 1.50 +5EL C1 C6 C5 118.503 1.50 +5EL C1 C6 C7 120.748 1.67 +5EL C5 C6 C7 120.748 1.67 +5EL C6 C7 C8 180.000 3.00 +5EL C7 C8 C9 180.000 3.00 +5EL C8 C9 C10 110.563 3.00 +5EL C8 C9 C13 109.859 3.00 +5EL C8 C9 O1 108.930 3.00 +5EL C10 C9 C13 109.167 2.56 +5EL C10 C9 O1 108.803 3.00 +5EL C13 C9 O1 110.580 3.00 +5EL C9 C10 N1 110.518 2.08 +5EL C9 C10 H101 108.525 3.00 +5EL C9 C10 H102 108.525 3.00 +5EL N1 C10 H101 109.450 1.50 +5EL N1 C10 H102 109.450 1.50 +5EL H101 C10 H102 108.229 1.50 +5EL C10 N1 C11 108.754 1.80 +5EL C10 N1 C15 108.754 1.80 +5EL C11 N1 C15 108.723 1.50 +5EL N1 C11 C12 111.290 2.54 +5EL N1 C11 H111 109.385 1.50 +5EL N1 C11 H112 109.385 1.50 +5EL C12 C11 H111 109.347 1.50 +5EL C12 C11 H112 109.347 1.50 +5EL H111 C11 H112 108.021 1.50 +5EL C11 C12 C13 108.088 1.50 +5EL C11 C12 H121 109.992 1.50 +5EL C11 C12 H122 109.992 1.50 +5EL C13 C12 H121 109.837 1.50 +5EL C13 C12 H122 109.837 1.50 +5EL H121 C12 H122 108.328 1.50 +5EL C9 C13 C12 109.265 1.62 +5EL C9 C13 C14 109.265 1.62 +5EL C9 C13 H13 109.188 2.48 +5EL C12 C13 C14 108.644 1.50 +5EL C12 C13 H13 110.179 1.50 +5EL C14 C13 H13 110.179 1.50 +5EL C13 C14 C15 108.088 1.50 +5EL C13 C14 H141 109.837 1.50 +5EL C13 C14 H142 109.837 1.50 +5EL C15 C14 H141 109.992 1.50 +5EL C15 C14 H142 109.992 1.50 +5EL H141 C14 H142 108.328 1.50 +5EL N1 C15 C14 111.290 2.54 +5EL N1 C15 H151 109.385 1.50 +5EL N1 C15 H152 109.385 1.50 +5EL C14 C15 H151 109.347 1.50 +5EL C14 C15 H152 109.347 1.50 +5EL H151 C15 H152 108.021 1.50 +5EL C9 O1 HA 108.905 3.00 +5EL C3 O2 C16 118.709 3.00 +5EL O2 C16 C17 119.498 3.00 +5EL O2 C16 C21 119.498 3.00 +5EL C17 C16 C21 121.004 1.50 +5EL C16 C17 C18 119.120 1.50 +5EL C16 C17 H17 120.505 1.50 +5EL C18 C17 H17 120.375 1.50 +5EL C17 C18 C19 120.935 1.50 +5EL C17 C18 H18 119.304 1.50 +5EL C19 C18 H18 119.762 1.50 +5EL C18 C19 C20 118.887 1.50 +5EL C18 C19 C22 120.557 3.00 +5EL C20 C19 C22 120.557 3.00 +5EL C19 C20 C21 120.935 1.50 +5EL C19 C20 H20 119.762 1.50 +5EL C21 C20 H20 119.304 1.50 +5EL C16 C21 C20 119.120 1.50 +5EL C16 C21 H21 120.505 1.50 +5EL C20 C21 H21 120.375 1.50 +5EL C19 C22 O3 121.006 1.50 +5EL C19 C22 N2 116.704 1.50 +5EL O3 C22 N2 122.290 1.50 +5EL C22 N2 C23 121.792 2.08 +5EL C22 N2 HB 119.605 3.00 +5EL C23 N2 HB 118.604 3.00 +5EL N2 C23 C24 112.644 2.46 +5EL N2 C23 H231 109.062 1.50 +5EL N2 C23 H232 109.062 1.50 +5EL C24 C23 H231 109.042 1.50 +5EL C24 C23 H232 109.042 1.50 +5EL H231 C23 H232 107.905 1.50 +5EL C23 C24 C25 121.349 3.00 +5EL C23 C24 C28 121.349 3.00 +5EL C25 C24 C28 117.302 1.50 +5EL C24 C25 C26 119.389 1.50 +5EL C24 C25 H25 120.326 1.50 +5EL C26 C25 H25 120.293 1.50 +5EL C25 C26 N3 123.583 1.50 +5EL C25 C26 H26 118.380 1.50 +5EL N3 C26 H26 118.042 1.50 +5EL C26 N3 C27 116.729 2.24 +5EL N3 C27 C28 123.583 1.50 +5EL N3 C27 H27 118.042 1.50 +5EL C28 C27 H27 118.380 1.50 +5EL C24 C28 C27 119.389 1.50 +5EL C24 C28 H28 120.326 1.50 +5EL C27 C28 H28 120.293 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -287,42 +355,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5EL const_21 C6 C1 C2 C3 0.000 10.0 2 -5EL const_58 C2 C1 C6 C7 180.000 10.0 2 -5EL sp3_sp3_16 C12 C11 N1 C10 60.000 10.0 3 -5EL sp3_sp3_40 C14 C15 N1 C10 60.000 10.0 3 -5EL sp3_sp3_22 N1 C11 C12 C13 -60.000 10.0 3 -5EL sp3_sp3_31 C11 C12 C13 C9 60.000 10.0 3 -5EL sp3_sp3_55 C9 C13 C14 C15 60.000 10.0 3 -5EL sp3_sp3_46 C13 C14 C15 N1 -60.000 10.0 3 -5EL sp2_sp2_3 C17 C16 O2 C3 180.000 5.0 2 -5EL const_sp2_sp2_3 O2 C16 C17 C18 180.000 5.0 2 -5EL const_63 O2 C16 C21 C20 180.000 10.0 2 -5EL const_sp2_sp2_5 C16 C17 C18 C19 0.000 5.0 2 -5EL const_26 C1 C2 C3 O2 180.000 10.0 2 -5EL const_10 C17 C18 C19 C22 180.000 10.0 2 -5EL const_15 C22 C19 C20 C21 180.000 10.0 2 -5EL sp2_sp2_6 C18 C19 C22 O3 0.000 5.0 2 -5EL const_17 C19 C20 C21 C16 0.000 10.0 2 -5EL sp2_sp2_11 O3 C22 N2 C23 0.000 5.0 2 -5EL sp2_sp3_2 C22 N2 C23 C24 120.000 10.0 6 -5EL sp2_sp3_8 C25 C24 C23 N2 -90.000 10.0 6 -5EL const_43 C23 C24 C25 C26 180.000 10.0 2 -5EL const_67 C23 C24 C28 C27 180.000 10.0 2 -5EL const_45 C24 C25 C26 N3 0.000 10.0 2 -5EL sp2_sp2_1 C2 C3 O2 C16 180.000 5.0 2 -5EL const_31 O2 C3 C4 C5 180.000 10.0 2 -5EL const_49 C25 C26 N3 C27 0.000 10.0 2 -5EL const_51 C28 C27 N3 C26 0.000 10.0 2 -5EL const_53 N3 C27 C28 C24 0.000 10.0 2 -5EL const_33 C3 C4 C5 C6 0.000 10.0 2 -5EL const_38 C4 C5 C6 C7 180.000 10.0 2 -5EL other_tor_1 C8 C7 C6 C1 90.000 10.0 1 -5EL other_tor_3 C6 C7 C8 C9 180.000 10.0 1 -5EL sp3_sp3_65 C12 C13 C9 C8 -60.000 10.0 3 -5EL sp3_sp3_73 C8 C9 O1 HA 180.000 10.0 3 -5EL sp3_sp3_2 N1 C10 C9 C8 180.000 10.0 3 -5EL sp3_sp3_10 C9 C10 N1 C11 -60.000 10.0 3 +5EL const_0 C6 C1 C2 C3 0.000 0.0 1 +5EL const_1 C2 C1 C6 C7 180.000 0.0 1 +5EL sp3_sp3_1 C12 C11 N1 C10 60.000 10.0 3 +5EL sp3_sp3_2 C14 C15 N1 C10 60.000 10.0 3 +5EL sp3_sp3_3 N1 C11 C12 C13 -60.000 10.0 3 +5EL sp3_sp3_4 C11 C12 C13 C9 60.000 10.0 3 +5EL sp3_sp3_5 C9 C13 C14 C15 60.000 10.0 3 +5EL sp3_sp3_6 C13 C14 C15 N1 -60.000 10.0 3 +5EL sp2_sp2_1 C17 C16 O2 C3 180.000 5.0 2 +5EL const_2 O2 C16 C17 C18 180.000 0.0 1 +5EL const_3 O2 C16 C21 C20 180.000 0.0 1 +5EL const_4 C16 C17 C18 C19 0.000 0.0 1 +5EL const_5 C1 C2 C3 O2 180.000 0.0 1 +5EL const_6 C17 C18 C19 C22 180.000 0.0 1 +5EL const_7 C22 C19 C20 C21 180.000 0.0 1 +5EL sp2_sp2_2 C18 C19 C22 O3 0.000 5.0 2 +5EL const_8 C19 C20 C21 C16 0.000 0.0 1 +5EL sp2_sp2_3 O3 C22 N2 C23 0.000 5.0 2 +5EL sp2_sp3_1 C22 N2 C23 C24 120.000 20.0 6 +5EL sp2_sp3_2 C25 C24 C23 N2 -90.000 20.0 6 +5EL const_9 C23 C24 C25 C26 180.000 0.0 1 +5EL const_10 C23 C24 C28 C27 180.000 0.0 1 +5EL const_11 C24 C25 C26 N3 0.000 0.0 1 +5EL sp2_sp2_4 C2 C3 O2 C16 180.000 5.0 2 +5EL const_12 O2 C3 C4 C5 180.000 0.0 1 +5EL const_13 C25 C26 N3 C27 0.000 0.0 1 +5EL const_14 C28 C27 N3 C26 0.000 0.0 1 +5EL const_15 N3 C27 C28 C24 0.000 0.0 1 +5EL const_16 C3 C4 C5 C6 0.000 0.0 1 +5EL const_17 C4 C5 C6 C7 180.000 0.0 1 +5EL sp3_sp3_7 C12 C13 C9 C8 -60.000 10.0 3 +5EL sp3_sp3_8 C8 C9 O1 HA 180.000 10.0 3 +5EL sp3_sp3_9 N1 C10 C9 C8 180.000 10.0 3 +5EL sp3_sp3_10 C9 C10 N1 C11 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -331,76 +398,121 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -5EL chir_1 C9 O1 C10 C8 positive -5EL chir_2 N1 C10 C11 C15 both -5EL chir_3 C13 C9 C12 C14 both +5EL chir_1 C9 O1 C10 C8 positive +5EL chir_2 N1 C10 C11 C15 both +5EL chir_3 C13 C9 C12 C14 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5EL plan-1 C1 0.020 -5EL plan-1 C2 0.020 -5EL plan-1 C3 0.020 -5EL plan-1 C4 0.020 -5EL plan-1 C5 0.020 -5EL plan-1 C6 0.020 -5EL plan-1 C7 0.020 -5EL plan-1 H1 0.020 -5EL plan-1 H2 0.020 -5EL plan-1 H4 0.020 -5EL plan-1 H5 0.020 -5EL plan-1 O2 0.020 -5EL plan-2 C16 0.020 -5EL plan-2 C17 0.020 -5EL plan-2 C18 0.020 -5EL plan-2 C19 0.020 -5EL plan-2 C20 0.020 -5EL plan-2 C21 0.020 -5EL plan-2 C22 0.020 -5EL plan-2 H17 0.020 -5EL plan-2 H18 0.020 -5EL plan-2 H20 0.020 -5EL plan-2 H21 0.020 -5EL plan-2 O2 0.020 -5EL plan-3 C23 0.020 -5EL plan-3 C24 0.020 -5EL plan-3 C25 0.020 -5EL plan-3 C26 0.020 -5EL plan-3 C27 0.020 -5EL plan-3 C28 0.020 -5EL plan-3 H25 0.020 -5EL plan-3 H26 0.020 -5EL plan-3 H27 0.020 -5EL plan-3 H28 0.020 -5EL plan-3 N3 0.020 -5EL plan-4 C19 0.020 -5EL plan-4 C22 0.020 -5EL plan-4 N2 0.020 -5EL plan-4 O3 0.020 -5EL plan-5 C22 0.020 -5EL plan-5 C23 0.020 -5EL plan-5 HB 0.020 -5EL plan-5 N2 0.020 +5EL plan-1 C1 0.020 +5EL plan-1 C2 0.020 +5EL plan-1 C3 0.020 +5EL plan-1 C4 0.020 +5EL plan-1 C5 0.020 +5EL plan-1 C6 0.020 +5EL plan-1 C7 0.020 +5EL plan-1 H1 0.020 +5EL plan-1 H2 0.020 +5EL plan-1 H4 0.020 +5EL plan-1 H5 0.020 +5EL plan-1 O2 0.020 +5EL plan-2 C16 0.020 +5EL plan-2 C17 0.020 +5EL plan-2 C18 0.020 +5EL plan-2 C19 0.020 +5EL plan-2 C20 0.020 +5EL plan-2 C21 0.020 +5EL plan-2 C22 0.020 +5EL plan-2 H17 0.020 +5EL plan-2 H18 0.020 +5EL plan-2 H20 0.020 +5EL plan-2 H21 0.020 +5EL plan-2 O2 0.020 +5EL plan-3 C23 0.020 +5EL plan-3 C24 0.020 +5EL plan-3 C25 0.020 +5EL plan-3 C26 0.020 +5EL plan-3 C27 0.020 +5EL plan-3 C28 0.020 +5EL plan-3 H25 0.020 +5EL plan-3 H26 0.020 +5EL plan-3 H27 0.020 +5EL plan-3 H28 0.020 +5EL plan-3 N3 0.020 +5EL plan-4 C19 0.020 +5EL plan-4 C22 0.020 +5EL plan-4 N2 0.020 +5EL plan-4 O3 0.020 +5EL plan-5 C22 0.020 +5EL plan-5 C23 0.020 +5EL plan-5 HB 0.020 +5EL plan-5 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5EL ring-1 C1 YES +5EL ring-1 C2 YES +5EL ring-1 C3 YES +5EL ring-1 C4 YES +5EL ring-1 C5 YES +5EL ring-1 C6 YES +5EL ring-2 N1 NO +5EL ring-2 C11 NO +5EL ring-2 C12 NO +5EL ring-2 C13 NO +5EL ring-2 C14 NO +5EL ring-2 C15 NO +5EL ring-3 C9 NO +5EL ring-3 C10 NO +5EL ring-3 N1 NO +5EL ring-3 C11 NO +5EL ring-3 C12 NO +5EL ring-3 C13 NO +5EL ring-4 C9 NO +5EL ring-4 C10 NO +5EL ring-4 N1 NO +5EL ring-4 C13 NO +5EL ring-4 C14 NO +5EL ring-4 C15 NO +5EL ring-5 C16 YES +5EL ring-5 C17 YES +5EL ring-5 C18 YES +5EL ring-5 C19 YES +5EL ring-5 C20 YES +5EL ring-5 C21 YES +5EL ring-6 C24 YES +5EL ring-6 C25 YES +5EL ring-6 C26 YES +5EL ring-6 N3 YES +5EL ring-6 C27 YES +5EL ring-6 C28 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5EL SMILES ACDLabs 12.01 O=C(NCc1ccncc1)c5ccc(Oc4ccc(C#CC3(O)C2CCN(CC2)C3)cc4)cc5 -5EL SMILES_CANONICAL CACTVS 3.370 O[C@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NCc5ccncc5)cc3 -5EL SMILES CACTVS 3.370 O[C]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NCc5ccncc5)cc3 -5EL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 c1cc(ccc1C#C[C@@]2(CN3CCC2CC3)O)Oc4ccc(cc4)C(=O)NCc5ccncc5 -5EL SMILES "OpenEye OEToolkits" 1.7.2 c1cc(ccc1C#CC2(CN3CCC2CC3)O)Oc4ccc(cc4)C(=O)NCc5ccncc5 -5EL InChI InChI 1.03 InChI=1S/C28H27N3O3/c32-27(30-19-22-10-15-29-16-11-22)23-3-7-26(8-4-23)34-25-5-1-21(2-6-25)9-14-28(33)20-31-17-12-24(28)13-18-31/h1-8,10-11,15-16,24,33H,12-13,17-20H2,(H,30,32)/t28-/m0/s1 -5EL InChIKey InChI 1.03 FEOIBPWKGPFSTB-NDEPHWFRSA-N +5EL SMILES ACDLabs 12.01 "O=C(NCc1ccncc1)c5ccc(Oc4ccc(C#CC3(O)C2CCN(CC2)C3)cc4)cc5" +5EL SMILES_CANONICAL CACTVS 3.370 "O[C@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NCc5ccncc5)cc3" +5EL SMILES CACTVS 3.370 "O[C]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NCc5ccncc5)cc3" +5EL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(ccc1C#C[C@@]2(CN3CCC2CC3)O)Oc4ccc(cc4)C(=O)NCc5ccncc5" +5EL SMILES "OpenEye OEToolkits" 1.7.2 "c1cc(ccc1C#CC2(CN3CCC2CC3)O)Oc4ccc(cc4)C(=O)NCc5ccncc5" +5EL InChI InChI 1.03 "InChI=1S/C28H27N3O3/c32-27(30-19-22-10-15-29-16-11-22)23-3-7-26(8-4-23)34-25-5-1-21(2-6-25)9-14-28(33)20-31-17-12-24(28)13-18-31/h1-8,10-11,15-16,24,33H,12-13,17-20H2,(H,30,32)/t28-/m0/s1" +5EL InChIKey InChI 1.03 FEOIBPWKGPFSTB-NDEPHWFRSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5EL acedrg 243 "dictionary generator" -5EL acedrg_database 11 "data source" -5EL rdkit 2017.03.2 "Chemoinformatics tool" -5EL refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5EL acedrg 326 "dictionary generator" +5EL acedrg_database 12 "data source" +5EL rdkit 2023.03.3 "Chemoinformatics tool" +5EL servalcat 0.4.120 'optimization tool' diff --git a/5/5EM.cif b/5/5EM.cif index e6f140c32..7f308d157 100644 --- a/5/5EM.cif +++ b/5/5EM.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,132 +7,190 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5EM 5EM N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzamide NON-POLYMER 51 29 . -# +5EM 5EM "N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzamide" NON-POLYMER 51 29 . + data_comp_5EM -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5EM C10 C CR16 0 25.982 13.946 6.514 -5EM C13 C CR16 0 27.170 13.677 4.026 -5EM C15 C CSP 0 27.011 16.108 3.642 -5EM C17 C CSP 0 27.562 18.312 2.419 -5EM C20 C CR16 0 27.750 21.784 1.646 -5EM C21 C CR16 0 28.099 22.959 1.012 -5EM C22 C CR6 0 29.010 22.951 -0.052 -5EM C24 C CR16 0 29.556 21.726 -0.454 -5EM C26 C CT 0 24.251 10.671 9.634 -5EM C28 C CH3 0 23.026 11.576 9.735 -5EM O01 O O 0 22.401 10.052 6.986 -5EM C02 C C 0 23.259 9.423 7.604 -5EM N03 N NH1 0 23.208 8.119 7.807 -5EM O04 O OH1 0 22.151 7.371 7.302 -5EM C05 C CH1 0 24.480 10.141 8.200 -5EM N06 N NH1 0 24.866 11.222 7.294 -5EM C07 C C 0 26.134 11.476 6.931 -5EM O08 O O 0 27.090 10.789 7.291 -5EM C09 C CR6 0 26.360 12.686 6.068 -5EM C11 C CR16 0 26.192 15.067 5.723 -5EM C12 C CR6 0 26.790 14.950 4.464 -5EM C14 C CR16 0 26.958 12.562 4.820 -5EM C16 C CSP 0 27.209 17.148 3.064 -5EM C18 C CSP 0 27.925 19.339 1.911 -5EM C19 C CR6 0 28.293 20.560 1.248 -5EM N23 N NH2 0 29.361 24.119 -0.687 -5EM C25 C CR16 0 29.201 20.555 0.186 -5EM N27 N NT2 0 25.439 11.440 10.085 -5EM C29 C CH3 0 24.081 9.491 10.589 -5EM H1 H H 0 25.578 14.041 7.358 -5EM H2 H H 0 27.575 13.576 3.182 -5EM H3 H H 0 27.136 21.811 2.359 -5EM H4 H H 0 27.725 23.775 1.293 -5EM H5 H H 0 30.169 21.704 -1.167 -5EM H6 H H 0 23.080 12.104 10.552 -5EM H7 H H 0 22.216 11.036 9.755 -5EM H8 H H 0 22.996 12.174 8.968 -5EM H9 H H 0 23.817 7.685 8.262 -5EM H10 H H 0 21.569 7.265 7.936 -5EM H11 H H 0 25.220 9.485 8.228 -5EM H12 H H 0 24.229 11.728 6.974 -5EM H13 H H 0 25.928 15.914 6.038 -5EM H14 H H 0 27.219 11.714 4.509 -5EM H15 H H 0 29.303 24.882 -0.259 -5EM H16 H H 0 29.641 24.097 -1.517 -5EM H17 H H 0 29.578 19.742 -0.099 -5EM H18 H H 0 25.505 12.231 9.686 -5EM H19 H H 0 25.443 11.593 10.960 -5EM H21 H H 0 24.829 8.877 10.485 -5EM H22 H H 0 23.250 9.023 10.393 -5EM H23 H H 0 24.055 9.815 11.507 +5EM C10 C1 C CR16 0 25.494 13.770 6.055 +5EM C13 C2 C CR16 0 27.702 13.823 4.408 +5EM C15 C3 C CSP 0 27.232 16.156 3.787 +5EM C17 C4 C CSP 0 27.795 18.336 2.533 +5EM C20 C5 C CR16 0 27.596 21.733 1.495 +5EM C21 C6 C CR16 0 27.878 22.909 0.836 +5EM C22 C7 C CR6 0 28.937 22.978 -0.082 +5EM C24 C8 C CR16 0 29.694 21.819 -0.308 +5EM C26 C9 C CT 0 24.346 10.590 9.693 +5EM C28 C10 C CH3 0 23.247 11.637 9.966 +5EM O01 O1 O O 0 22.216 10.070 7.203 +5EM C02 C11 C C 0 23.159 9.400 7.646 +5EM N03 N1 N NH1 0 23.166 8.076 7.648 +5EM O04 O2 O OH1 0 22.090 7.382 7.107 +5EM C05 C12 C CH1 0 24.414 10.094 8.207 +5EM N06 N2 N NH1 0 24.793 11.151 7.270 +5EM C07 C13 C C 0 26.008 11.334 6.695 +5EM O08 O3 O O 0 26.895 10.474 6.776 +5EM C09 C14 C CR6 0 26.268 12.619 5.934 +5EM C11 C15 C CR16 0 25.800 14.914 5.350 +5EM C12 C16 C CR6 0 26.910 14.961 4.515 +5EM C14 C17 C CR16 0 27.394 12.679 5.119 +5EM C16 C18 C CSP 0 27.497 17.169 3.196 +5EM C18 C19 C CSP 0 28.051 19.360 1.957 +5EM C19 C20 C CR6 0 28.351 20.584 1.268 +5EM N23 N3 N NH2 0 29.226 24.159 -0.748 +5EM C25 C21 C CR16 0 29.402 20.649 0.357 +5EM N27 N4 N N32 0 25.680 11.241 10.060 +5EM C29 C22 C CH3 0 24.183 9.407 10.674 +5EM H1 H1 H H 0 24.736 13.769 6.610 +5EM H2 H2 H H 0 28.460 13.833 3.848 +5EM H3 H3 H H 0 26.880 21.707 2.109 +5EM H4 H4 H H 0 27.358 23.677 1.002 +5EM H5 H5 H H 0 30.409 21.846 -0.921 +5EM H6 H6 H H 0 23.286 11.925 10.898 +5EM H7 H7 H H 0 22.369 11.251 9.784 +5EM H8 H8 H H 0 23.383 12.410 9.387 +5EM H9 H9 H H 0 23.812 7.576 7.980 +5EM H10 H10 H H 0 21.435 7.390 7.681 +5EM H11 H11 H H 0 25.137 9.424 8.205 +5EM H12 H12 H H 0 24.131 11.670 7.038 +5EM H13 H13 H H 0 25.251 15.675 5.438 +5EM H14 H14 H H 0 27.942 11.921 5.020 +5EM H15 H15 H H 0 28.744 24.882 -0.599 +5EM H16 H16 H H 0 29.893 24.192 -1.324 +5EM H17 H17 H H 0 29.924 19.880 0.191 +5EM H18 H18 H H 0 25.865 11.964 9.575 +5EM H19 H19 H H 0 25.733 11.482 10.917 +5EM H21 H21 H H 0 24.915 8.774 10.549 +5EM H22 H22 H H 0 23.334 8.953 10.514 +5EM H23 H23 H H 0 24.203 9.736 11.593 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5EM C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +5EM C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +5EM C15 C(C[6a]C[6a]2)(CC) +5EM C17 C(CC[6a])(CC) +5EM C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +5EM C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +5EM C22 C[6a](C[6a]C[6a]H)2(NHH){1|C<3>,2|H<1>} +5EM C24 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +5EM C26 C(CCHN)(CH3)2(NHH) +5EM C28 C(CCCN)(H)3 +5EM O01 O(CCN) +5EM C02 C(CCHN)(NHO)(O) +5EM N03 N(CCO)(OH)(H) +5EM O04 O(NCH)(H) +5EM C05 C(CCCN)(CNO)(NCH)(H) +5EM N06 N(CC[6a]O)(CCCH)(H) +5EM C07 C(C[6a]C[6a]2)(NCH)(O) +5EM O08 O(CC[6a]N) +5EM C09 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +5EM C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +5EM C12 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +5EM C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +5EM C16 C(CC[6a])(CC) +5EM C18 C(C[6a]C[6a]2)(CC) +5EM C19 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +5EM N23 N(C[6a]C[6a]2)(H)2 +5EM C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +5EM N27 N(CC3)(H)2 +5EM C29 C(CCCN)(H)3 +5EM H1 H(C[6a]C[6a]2) +5EM H2 H(C[6a]C[6a]2) +5EM H3 H(C[6a]C[6a]2) +5EM H4 H(C[6a]C[6a]2) +5EM H5 H(C[6a]C[6a]2) +5EM H6 H(CCHH) +5EM H7 H(CCHH) +5EM H8 H(CCHH) +5EM H9 H(NCO) +5EM H10 H(ON) +5EM H11 H(CCCN) +5EM H12 H(NCC) +5EM H13 H(C[6a]C[6a]2) +5EM H14 H(C[6a]C[6a]2) +5EM H15 H(NC[6a]H) +5EM H16 H(NC[6a]H) +5EM H17 H(C[6a]C[6a]2) +5EM H18 H(NCH) +5EM H19 H(NCH) +5EM H21 H(CCHH) +5EM H22 H(CCHH) +5EM H23 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5EM C22 N23 SINGLE n 1.375 0.0178 1.375 0.0178 -5EM C22 C24 DOUBLE y 1.396 0.0104 1.396 0.0104 -5EM C21 C22 SINGLE y 1.396 0.0104 1.396 0.0104 -5EM C24 C25 SINGLE y 1.377 0.0100 1.377 0.0100 -5EM C20 C21 DOUBLE y 1.377 0.0100 1.377 0.0100 -5EM C19 C25 DOUBLE y 1.394 0.0100 1.394 0.0100 -5EM C20 C19 SINGLE y 1.394 0.0100 1.394 0.0100 -5EM C18 C19 SINGLE n 1.437 0.0100 1.437 0.0100 -5EM C17 C18 TRIPLE n 1.202 0.0100 1.202 0.0100 -5EM C17 C16 SINGLE n 1.372 0.0100 1.372 0.0100 -5EM C15 C16 TRIPLE n 1.202 0.0100 1.202 0.0100 -5EM C15 C12 SINGLE n 1.437 0.0100 1.437 0.0100 -5EM C13 C12 DOUBLE y 1.396 0.0100 1.396 0.0100 -5EM C13 C14 SINGLE y 1.381 0.0100 1.381 0.0100 -5EM C11 C12 SINGLE y 1.396 0.0100 1.396 0.0100 -5EM C09 C14 DOUBLE y 1.385 0.0100 1.385 0.0100 -5EM C10 C11 DOUBLE y 1.383 0.0120 1.383 0.0120 -5EM C10 C09 SINGLE y 1.385 0.0100 1.385 0.0100 -5EM C07 C09 SINGLE n 1.502 0.0100 1.502 0.0100 -5EM C07 O08 DOUBLE n 1.230 0.0114 1.230 0.0114 -5EM N06 C07 SINGLE n 1.337 0.0101 1.337 0.0101 -5EM N03 O04 SINGLE n 1.389 0.0110 1.389 0.0110 -5EM C02 N03 SINGLE n 1.318 0.0100 1.318 0.0100 -5EM C05 N06 SINGLE n 1.456 0.0100 1.456 0.0100 -5EM O01 C02 DOUBLE n 1.229 0.0102 1.229 0.0102 -5EM C02 C05 SINGLE n 1.532 0.0100 1.532 0.0100 -5EM C26 C05 SINGLE n 1.533 0.0148 1.533 0.0148 -5EM C26 C28 SINGLE n 1.524 0.0104 1.524 0.0104 -5EM C26 N27 SINGLE n 1.478 0.0200 1.478 0.0200 -5EM C26 C29 SINGLE n 1.524 0.0104 1.524 0.0104 -5EM C10 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -5EM C13 H2 SINGLE n 1.082 0.0130 0.941 0.0168 -5EM C20 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -5EM C21 H4 SINGLE n 1.082 0.0130 0.941 0.0138 -5EM C24 H5 SINGLE n 1.082 0.0130 0.941 0.0138 -5EM C28 H6 SINGLE n 1.089 0.0100 0.974 0.0147 -5EM C28 H7 SINGLE n 1.089 0.0100 0.974 0.0147 -5EM C28 H8 SINGLE n 1.089 0.0100 0.974 0.0147 -5EM N03 H9 SINGLE n 1.016 0.0100 0.875 0.0200 -5EM O04 H10 SINGLE n 0.970 0.0120 0.867 0.0200 -5EM C05 H11 SINGLE n 1.089 0.0100 0.991 0.0200 -5EM N06 H12 SINGLE n 1.016 0.0100 0.872 0.0200 -5EM C11 H13 SINGLE n 1.082 0.0130 0.941 0.0168 -5EM C14 H14 SINGLE n 1.082 0.0130 0.941 0.0168 -5EM N23 H15 SINGLE n 1.016 0.0100 0.877 0.0200 -5EM N23 H16 SINGLE n 1.016 0.0100 0.877 0.0200 -5EM C25 H17 SINGLE n 1.082 0.0130 0.941 0.0168 -5EM N27 H18 SINGLE n 1.036 0.0160 0.888 0.0200 -5EM N27 H19 SINGLE n 1.036 0.0160 0.888 0.0200 -5EM C29 H21 SINGLE n 1.089 0.0100 0.974 0.0147 -5EM C29 H22 SINGLE n 1.089 0.0100 0.974 0.0147 -5EM C29 H23 SINGLE n 1.089 0.0100 0.974 0.0147 +5EM C22 N23 SINGLE n 1.376 0.0200 1.376 0.0200 +5EM C22 C24 DOUBLE y 1.402 0.0100 1.402 0.0100 +5EM C21 C22 SINGLE y 1.402 0.0100 1.402 0.0100 +5EM C24 C25 SINGLE y 1.377 0.0100 1.377 0.0100 +5EM C20 C21 DOUBLE y 1.377 0.0100 1.377 0.0100 +5EM C19 C25 DOUBLE y 1.393 0.0121 1.393 0.0121 +5EM C20 C19 SINGLE y 1.393 0.0121 1.393 0.0121 +5EM C18 C19 SINGLE n 1.436 0.0100 1.436 0.0100 +5EM C17 C18 TRIPLE n 1.202 0.0177 1.202 0.0177 +5EM C17 C16 SINGLE n 1.375 0.0107 1.375 0.0107 +5EM C15 C16 TRIPLE n 1.202 0.0177 1.202 0.0177 +5EM C15 C12 SINGLE n 1.436 0.0100 1.436 0.0100 +5EM C13 C12 DOUBLE y 1.393 0.0121 1.393 0.0121 +5EM C13 C14 SINGLE y 1.381 0.0100 1.381 0.0100 +5EM C11 C12 SINGLE y 1.393 0.0121 1.393 0.0121 +5EM C09 C14 DOUBLE y 1.386 0.0100 1.386 0.0100 +5EM C10 C11 DOUBLE y 1.378 0.0100 1.378 0.0100 +5EM C10 C09 SINGLE y 1.386 0.0100 1.386 0.0100 +5EM C07 C09 SINGLE n 1.501 0.0108 1.501 0.0108 +5EM C07 O08 DOUBLE n 1.230 0.0143 1.230 0.0143 +5EM N06 C07 SINGLE n 1.336 0.0139 1.336 0.0139 +5EM N03 O04 SINGLE n 1.389 0.0140 1.389 0.0140 +5EM C02 N03 SINGLE n 1.318 0.0100 1.318 0.0100 +5EM C05 N06 SINGLE n 1.452 0.0112 1.452 0.0112 +5EM O01 C02 DOUBLE n 1.235 0.0159 1.235 0.0159 +5EM C02 C05 SINGLE n 1.528 0.0110 1.528 0.0110 +5EM C26 C05 SINGLE n 1.534 0.0160 1.534 0.0160 +5EM C26 C28 SINGLE n 1.526 0.0139 1.526 0.0139 +5EM C26 N27 SINGLE n 1.504 0.0200 1.504 0.0200 +5EM C26 C29 SINGLE n 1.526 0.0139 1.526 0.0139 +5EM C10 H1 SINGLE n 1.085 0.0150 0.942 0.0169 +5EM C13 H2 SINGLE n 1.085 0.0150 0.943 0.0163 +5EM C20 H3 SINGLE n 1.085 0.0150 0.944 0.0152 +5EM C21 H4 SINGLE n 1.085 0.0150 0.942 0.0140 +5EM C24 H5 SINGLE n 1.085 0.0150 0.942 0.0140 +5EM C28 H6 SINGLE n 1.092 0.0100 0.975 0.0146 +5EM C28 H7 SINGLE n 1.092 0.0100 0.975 0.0146 +5EM C28 H8 SINGLE n 1.092 0.0100 0.975 0.0146 +5EM N03 H9 SINGLE n 1.013 0.0120 0.878 0.0200 +5EM O04 H10 SINGLE n 0.972 0.0180 0.871 0.0200 +5EM C05 H11 SINGLE n 1.092 0.0100 0.985 0.0139 +5EM N06 H12 SINGLE n 1.013 0.0120 0.876 0.0200 +5EM C11 H13 SINGLE n 1.085 0.0150 0.943 0.0163 +5EM C14 H14 SINGLE n 1.085 0.0150 0.942 0.0169 +5EM N23 H15 SINGLE n 1.013 0.0120 0.880 0.0200 +5EM N23 H16 SINGLE n 1.013 0.0120 0.880 0.0200 +5EM C25 H17 SINGLE n 1.085 0.0150 0.944 0.0152 +5EM N27 H18 SINGLE n 1.018 0.0520 0.886 0.0200 +5EM N27 H19 SINGLE n 1.018 0.0520 0.886 0.0200 +5EM C29 H21 SINGLE n 1.092 0.0100 0.975 0.0146 +5EM C29 H22 SINGLE n 1.092 0.0100 0.975 0.0146 +5EM C29 H23 SINGLE n 1.092 0.0100 0.975 0.0146 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -141,89 +198,90 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5EM C11 C10 C09 120.531 1.50 -5EM C11 C10 H1 119.637 1.50 -5EM C09 C10 H1 119.831 1.50 -5EM C12 C13 C14 120.739 1.50 -5EM C12 C13 H2 119.678 1.50 -5EM C14 C13 H2 119.576 1.50 -5EM C16 C15 C12 176.997 1.60 -5EM C18 C17 C16 178.912 1.50 -5EM C21 C20 C19 121.218 1.50 -5EM C21 C20 H3 119.221 1.50 -5EM C19 C20 H3 119.561 1.50 -5EM C22 C21 C20 120.441 1.50 -5EM C22 C21 H4 119.492 1.50 -5EM C20 C21 H4 120.067 1.50 -5EM N23 C22 C24 120.846 1.50 -5EM N23 C22 C21 120.846 1.50 -5EM C24 C22 C21 118.308 1.50 -5EM C22 C24 C25 120.441 1.50 -5EM C22 C24 H5 119.492 1.50 -5EM C25 C24 H5 120.067 1.50 -5EM C05 C26 C28 111.094 2.85 -5EM C05 C26 N27 111.883 2.59 -5EM C05 C26 C29 111.094 2.85 -5EM C28 C26 N27 111.883 2.59 -5EM C28 C26 C29 109.912 1.50 -5EM N27 C26 C29 111.883 2.59 -5EM C26 C28 H6 109.555 1.50 -5EM C26 C28 H7 109.555 1.50 -5EM C26 C28 H8 109.555 1.50 -5EM H6 C28 H7 109.412 1.50 -5EM H6 C28 H8 109.412 1.50 -5EM H7 C28 H8 109.412 1.50 -5EM N03 C02 O01 123.949 1.50 -5EM N03 C02 C05 115.173 1.50 -5EM O01 C02 C05 120.878 1.50 -5EM O04 N03 C02 120.051 1.50 -5EM O04 N03 H9 117.829 2.59 -5EM C02 N03 H9 122.120 2.48 -5EM N03 O04 H10 108.051 2.18 -5EM N06 C05 C02 110.342 2.62 -5EM N06 C05 C26 111.308 2.28 -5EM N06 C05 H11 108.209 1.50 -5EM C02 C05 C26 111.511 2.91 -5EM C02 C05 H11 108.061 1.50 -5EM C26 C05 H11 109.155 1.50 -5EM C07 N06 C05 121.852 1.50 -5EM C07 N06 H12 119.360 1.94 -5EM C05 N06 H12 118.788 1.91 -5EM C09 C07 O08 120.865 1.50 -5EM C09 C07 N06 116.740 1.50 -5EM O08 C07 N06 122.394 1.50 -5EM C14 C09 C10 118.961 1.50 -5EM C14 C09 C07 120.519 2.80 -5EM C10 C09 C07 120.519 2.80 -5EM C12 C11 C10 120.739 1.50 -5EM C12 C11 H13 119.678 1.50 -5EM C10 C11 H13 119.576 1.50 -5EM C15 C12 C13 120.744 1.50 -5EM C15 C12 C11 120.744 1.50 -5EM C13 C12 C11 118.511 1.50 -5EM C13 C14 C09 120.531 1.50 -5EM C13 C14 H14 119.637 1.50 -5EM C09 C14 H14 119.831 1.50 -5EM C17 C16 C15 178.912 1.50 -5EM C19 C18 C17 176.997 1.60 -5EM C25 C19 C20 118.374 1.50 -5EM C25 C19 C18 120.813 1.50 -5EM C20 C19 C18 120.813 1.50 -5EM C22 N23 H15 119.811 2.73 -5EM C22 N23 H16 119.811 2.73 -5EM H15 N23 H16 120.379 3.00 -5EM C24 C25 C19 121.218 1.50 -5EM C24 C25 H17 119.221 1.50 -5EM C19 C25 H17 119.561 1.50 -5EM C26 N27 H18 111.861 3.00 -5EM C26 N27 H19 111.861 3.00 -5EM H18 N27 H19 107.805 3.00 -5EM C26 C29 H21 109.555 1.50 -5EM C26 C29 H22 109.555 1.50 -5EM C26 C29 H23 109.555 1.50 -5EM H21 C29 H22 109.412 1.50 -5EM H21 C29 H23 109.412 1.50 -5EM H22 C29 H23 109.412 1.50 +5EM C11 C10 C09 120.512 1.50 +5EM C11 C10 H1 119.651 1.50 +5EM C09 C10 H1 119.837 1.50 +5EM C12 C13 C14 120.682 1.50 +5EM C12 C13 H2 119.703 1.50 +5EM C14 C13 H2 119.614 1.50 +5EM C16 C15 C12 180.000 3.00 +5EM C18 C17 C16 180.000 3.00 +5EM C21 C20 C19 121.050 1.50 +5EM C21 C20 H3 119.309 1.50 +5EM C19 C20 H3 119.642 1.50 +5EM C22 C21 C20 120.510 1.50 +5EM C22 C21 H4 119.478 1.50 +5EM C20 C21 H4 120.012 1.50 +5EM N23 C22 C24 120.803 1.50 +5EM N23 C22 C21 120.803 1.50 +5EM C24 C22 C21 118.395 1.50 +5EM C22 C24 C25 120.510 1.50 +5EM C22 C24 H5 119.478 1.50 +5EM C25 C24 H5 120.012 1.50 +5EM C05 C26 C28 112.174 3.00 +5EM C05 C26 N27 111.845 3.00 +5EM C05 C26 C29 112.174 3.00 +5EM C28 C26 N27 107.277 1.50 +5EM C28 C26 C29 109.871 1.78 +5EM N27 C26 C29 107.277 1.50 +5EM C26 C28 H6 109.576 1.50 +5EM C26 C28 H7 109.576 1.50 +5EM C26 C28 H8 109.576 1.50 +5EM H6 C28 H7 109.381 1.55 +5EM H6 C28 H8 109.381 1.55 +5EM H7 C28 H8 109.381 1.55 +5EM N03 C02 O01 123.728 1.50 +5EM N03 C02 C05 115.232 1.50 +5EM O01 C02 C05 121.040 1.91 +5EM O04 N03 C02 119.607 1.50 +5EM O04 N03 H9 117.948 3.00 +5EM C02 N03 H9 122.445 3.00 +5EM N03 O04 H10 108.689 1.73 +5EM N06 C05 C02 110.703 3.00 +5EM N06 C05 C26 111.258 3.00 +5EM N06 C05 H11 108.164 1.50 +5EM C02 C05 C26 111.339 3.00 +5EM C02 C05 H11 108.054 1.98 +5EM C26 C05 H11 106.933 2.61 +5EM C07 N06 C05 121.773 3.00 +5EM C07 N06 H12 119.404 3.00 +5EM C05 N06 H12 118.823 3.00 +5EM C09 C07 O08 120.984 1.50 +5EM C09 C07 N06 116.715 1.52 +5EM O08 C07 N06 122.301 1.57 +5EM C14 C09 C10 119.016 1.50 +5EM C14 C09 C07 120.492 3.00 +5EM C10 C09 C07 120.492 3.00 +5EM C12 C11 C10 120.682 1.50 +5EM C12 C11 H13 119.703 1.50 +5EM C10 C11 H13 119.614 1.50 +5EM C15 C12 C13 120.702 1.50 +5EM C15 C12 C11 120.702 1.50 +5EM C13 C12 C11 118.596 1.50 +5EM C13 C14 C09 120.512 1.50 +5EM C13 C14 H14 119.651 1.50 +5EM C09 C14 H14 119.837 1.50 +5EM C17 C16 C15 180.000 3.00 +5EM C19 C18 C17 180.000 3.00 +5EM C25 C19 C20 118.485 1.50 +5EM C25 C19 C18 120.757 1.50 +5EM C20 C19 C18 120.757 1.50 +5EM C22 N23 H15 119.681 3.00 +5EM C22 N23 H16 119.681 3.00 +5EM H15 N23 H16 120.637 3.00 +5EM C24 C25 C19 121.050 1.50 +5EM C24 C25 H17 119.309 1.50 +5EM C19 C25 H17 119.642 1.50 +5EM C26 N27 H18 109.043 3.00 +5EM C26 N27 H19 109.043 3.00 +5EM H18 N27 H19 107.486 3.00 +5EM C26 C29 H21 109.576 1.50 +5EM C26 C29 H22 109.576 1.50 +5EM C26 C29 H23 109.576 1.50 +5EM H21 C29 H22 109.381 1.55 +5EM H21 C29 H23 109.381 1.55 +5EM H22 C29 H23 109.381 1.55 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -234,33 +292,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5EM const_47 C07 C09 C10 C11 180.000 10.0 2 -5EM const_sp2_sp2_1 C09 C10 C11 C12 0.000 5.0 2 -5EM sp2_sp2_15 O01 C02 N03 O04 0.000 5.0 2 -5EM sp2_sp3_9 N03 C02 C05 N06 0.000 10.0 6 -5EM sp2_sp3_3 C07 N06 C05 C02 0.000 10.0 6 -5EM sp2_sp2_11 O08 C07 N06 C05 0.000 5.0 2 -5EM sp2_sp2_7 O08 C07 C09 C14 0.000 5.0 2 -5EM const_19 C07 C09 C14 C13 180.000 10.0 2 -5EM const_sp2_sp2_6 C10 C11 C12 C15 180.000 5.0 2 -5EM const_11 C15 C12 C13 C14 180.000 10.0 2 -5EM const_13 C12 C13 C14 C09 0.000 10.0 2 -5EM other_tor_1 C17 C18 C19 C25 90.000 10.0 1 -5EM const_39 C18 C19 C25 C24 180.000 10.0 2 -5EM other_tor_6 C16 C15 C12 C13 90.000 10.0 1 -5EM other_tor_5 C12 C15 C16 C17 180.000 10.0 1 -5EM other_tor_4 C15 C16 C17 C18 180.000 10.0 1 -5EM other_tor_3 C16 C17 C18 C19 180.000 10.0 1 -5EM const_43 C18 C19 C20 C21 180.000 10.0 2 -5EM const_21 C19 C20 C21 C22 0.000 10.0 2 -5EM const_26 C20 C21 C22 N23 180.000 10.0 2 -5EM sp2_sp2_1 C24 C22 N23 H15 180.000 5.0 2 -5EM const_31 N23 C22 C24 C25 180.000 10.0 2 -5EM const_33 C22 C24 C25 C19 0.000 10.0 2 -5EM sp3_sp3_2 N06 C05 C26 C28 -60.000 10.0 3 -5EM sp3_sp3_21 C05 C26 N27 H18 60.000 10.0 3 -5EM sp3_sp3_28 C05 C26 C29 H21 60.000 10.0 3 -5EM sp3_sp3_10 C05 C26 C28 H6 180.000 10.0 3 +5EM const_0 C07 C09 C10 C11 180.000 0.0 1 +5EM const_1 C09 C10 C11 C12 0.000 0.0 1 +5EM sp2_sp2_1 O01 C02 N03 O04 0.000 5.0 2 +5EM sp2_sp3_1 N03 C02 C05 N06 0.000 20.0 6 +5EM sp2_sp3_2 C07 N06 C05 C02 0.000 20.0 6 +5EM sp2_sp2_2 O08 C07 N06 C05 0.000 5.0 2 +5EM sp2_sp2_3 O08 C07 C09 C14 0.000 5.0 2 +5EM const_2 C07 C09 C14 C13 180.000 0.0 1 +5EM const_3 C10 C11 C12 C15 180.000 0.0 1 +5EM const_4 C15 C12 C13 C14 180.000 0.0 1 +5EM const_5 C12 C13 C14 C09 0.000 0.0 1 +5EM const_6 C18 C19 C25 C24 180.000 0.0 1 +5EM const_7 C18 C19 C20 C21 180.000 0.0 1 +5EM const_8 C19 C20 C21 C22 0.000 0.0 1 +5EM const_9 C20 C21 C22 N23 180.000 0.0 1 +5EM sp2_sp2_4 C24 C22 N23 H15 180.000 5.0 2 +5EM const_10 N23 C22 C24 C25 180.000 0.0 1 +5EM const_11 C22 C24 C25 C19 0.000 0.0 1 +5EM sp3_sp3_1 N06 C05 C26 C28 -60.000 10.0 3 +5EM sp3_sp3_2 C05 C26 N27 H18 60.000 10.0 3 +5EM sp3_sp3_3 C05 C26 C29 H21 60.000 10.0 3 +5EM sp3_sp3_4 C05 C26 C28 H6 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -269,76 +323,97 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -5EM chir_1 C26 N27 C05 C28 both -5EM chir_2 C05 N06 C02 C26 positive +5EM chir_1 C05 N06 C02 C26 positive +5EM chir_2 C26 N27 C05 C28 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5EM plan-1 C07 0.020 -5EM plan-1 C09 0.020 -5EM plan-1 C10 0.020 -5EM plan-1 C11 0.020 -5EM plan-1 C12 0.020 -5EM plan-1 C13 0.020 -5EM plan-1 C14 0.020 -5EM plan-1 C15 0.020 -5EM plan-1 H1 0.020 -5EM plan-1 H13 0.020 -5EM plan-1 H14 0.020 -5EM plan-1 H2 0.020 -5EM plan-2 C18 0.020 -5EM plan-2 C19 0.020 -5EM plan-2 C20 0.020 -5EM plan-2 C21 0.020 -5EM plan-2 C22 0.020 -5EM plan-2 C24 0.020 -5EM plan-2 C25 0.020 -5EM plan-2 H17 0.020 -5EM plan-2 H3 0.020 -5EM plan-2 H4 0.020 -5EM plan-2 H5 0.020 -5EM plan-2 N23 0.020 -5EM plan-3 C02 0.020 -5EM plan-3 C05 0.020 -5EM plan-3 N03 0.020 -5EM plan-3 O01 0.020 -5EM plan-4 C02 0.020 -5EM plan-4 H9 0.020 -5EM plan-4 N03 0.020 -5EM plan-4 O04 0.020 -5EM plan-5 C05 0.020 -5EM plan-5 C07 0.020 -5EM plan-5 H12 0.020 -5EM plan-5 N06 0.020 -5EM plan-6 C07 0.020 -5EM plan-6 C09 0.020 -5EM plan-6 N06 0.020 -5EM plan-6 O08 0.020 -5EM plan-7 C22 0.020 -5EM plan-7 H15 0.020 -5EM plan-7 H16 0.020 -5EM plan-7 N23 0.020 +5EM plan-1 C07 0.020 +5EM plan-1 C09 0.020 +5EM plan-1 C10 0.020 +5EM plan-1 C11 0.020 +5EM plan-1 C12 0.020 +5EM plan-1 C13 0.020 +5EM plan-1 C14 0.020 +5EM plan-1 C15 0.020 +5EM plan-1 H1 0.020 +5EM plan-1 H13 0.020 +5EM plan-1 H14 0.020 +5EM plan-1 H2 0.020 +5EM plan-2 C18 0.020 +5EM plan-2 C19 0.020 +5EM plan-2 C20 0.020 +5EM plan-2 C21 0.020 +5EM plan-2 C22 0.020 +5EM plan-2 C24 0.020 +5EM plan-2 C25 0.020 +5EM plan-2 H17 0.020 +5EM plan-2 H3 0.020 +5EM plan-2 H4 0.020 +5EM plan-2 H5 0.020 +5EM plan-2 N23 0.020 +5EM plan-3 C02 0.020 +5EM plan-3 C05 0.020 +5EM plan-3 N03 0.020 +5EM plan-3 O01 0.020 +5EM plan-4 C02 0.020 +5EM plan-4 H9 0.020 +5EM plan-4 N03 0.020 +5EM plan-4 O04 0.020 +5EM plan-5 C05 0.020 +5EM plan-5 C07 0.020 +5EM plan-5 H12 0.020 +5EM plan-5 N06 0.020 +5EM plan-6 C07 0.020 +5EM plan-6 C09 0.020 +5EM plan-6 N06 0.020 +5EM plan-6 O08 0.020 +5EM plan-7 C22 0.020 +5EM plan-7 H15 0.020 +5EM plan-7 H16 0.020 +5EM plan-7 N23 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5EM ring-1 C10 YES +5EM ring-1 C13 YES +5EM ring-1 C09 YES +5EM ring-1 C11 YES +5EM ring-1 C12 YES +5EM ring-1 C14 YES +5EM ring-2 C20 YES +5EM ring-2 C21 YES +5EM ring-2 C22 YES +5EM ring-2 C24 YES +5EM ring-2 C19 YES +5EM ring-2 C25 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5EM SMILES ACDLabs 12.01 c2c(C(NC(C(C)(N)C)C(=O)NO)=O)ccc(C#CC#Cc1ccc(cc1)N)c2 -5EM InChI InChI 1.03 InChI=1S/C22H22N4O3/c1-22(2,24)19(21(28)26-29)25-20(27)17-11-7-15(8-12-17)5-3-4-6-16-9-13-18(23)14-10-16/h7-14,19,29H,23-24H2,1-2H3,(H,25,27)(H,26,28)/t19-/m1/s1 -5EM InChIKey InChI 1.03 VVHQDGBAFRDCKP-LJQANCHMSA-N -5EM SMILES_CANONICAL CACTVS 3.385 CC(C)(N)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO -5EM SMILES CACTVS 3.385 CC(C)(N)[CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO -5EM SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 CC(C)([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)N -5EM SMILES "OpenEye OEToolkits" 1.9.2 CC(C)(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)N +5EM SMILES ACDLabs 12.01 "c2c(C(NC(C(C)(N)C)C(=O)NO)=O)ccc(C#CC#Cc1ccc(cc1)N)c2" +5EM InChI InChI 1.03 "InChI=1S/C22H22N4O3/c1-22(2,24)19(21(28)26-29)25-20(27)17-11-7-15(8-12-17)5-3-4-6-16-9-13-18(23)14-10-16/h7-14,19,29H,23-24H2,1-2H3,(H,25,27)(H,26,28)/t19-/m1/s1" +5EM InChIKey InChI 1.03 VVHQDGBAFRDCKP-LJQANCHMSA-N +5EM SMILES_CANONICAL CACTVS 3.385 "CC(C)(N)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO" +5EM SMILES CACTVS 3.385 "CC(C)(N)[CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO" +5EM SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)N" +5EM SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5EM acedrg 243 "dictionary generator" -5EM acedrg_database 11 "data source" -5EM rdkit 2017.03.2 "Chemoinformatics tool" -5EM refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5EM acedrg 326 "dictionary generator" +5EM acedrg_database 12 "data source" +5EM rdkit 2023.03.3 "Chemoinformatics tool" +5EM servalcat 0.4.120 'optimization tool' diff --git a/5/5EN.cif b/5/5EN.cif index 57019e365..a8f89f331 100644 --- a/5/5EN.cif +++ b/5/5EN.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,130 +7,187 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5EN 5EN 4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide NON-POLYMER 50 31 . -# +5EN 5EN "4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide" NON-POLYMER 50 31 . + data_comp_5EN -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5EN C10 C CR16 0 -26.679 12.952 -4.862 -5EN C13 C CSP 0 -26.470 16.623 -4.172 -5EN C15 C CSP 0 -26.897 18.923 -3.093 -5EN C17 C CR6 0 -27.461 21.285 -2.060 -5EN C20 C CR6 0 -27.976 23.802 -0.907 -5EN C22 C CR16 0 -27.394 23.700 -2.177 -5EN C24 C CR16 0 -25.777 15.257 -6.106 -5EN C26 C CT 0 -24.578 10.467 -9.721 -5EN C28 C CH1 0 -24.580 9.247 -10.644 -5EN O01 O O 0 -22.332 9.993 -7.390 -5EN C02 C C 0 -23.301 9.352 -7.794 -5EN N03 N NH1 0 -23.317 8.035 -7.903 -5EN O04 O OH1 0 -22.212 7.286 -7.518 -5EN C05 C CH1 0 -24.590 10.067 -8.226 -5EN N06 N NH1 0 -24.804 11.227 -7.360 -5EN C07 C C 0 -25.993 11.539 -6.819 -5EN O08 O O 0 -26.984 10.815 -6.911 -5EN C09 C CR6 0 -26.104 12.868 -6.124 -5EN C11 C CR16 0 -26.798 14.177 -4.219 -5EN C12 C CR6 0 -26.345 15.351 -4.831 -5EN C14 C CSP 0 -26.660 17.695 -3.662 -5EN C16 C CSP 0 -27.196 20.000 -2.647 -5EN C18 C CR16 0 -28.041 21.390 -0.793 -5EN C19 C CR16 0 -28.295 22.622 -0.224 -5EN N21 N NH2 0 -28.228 25.033 -0.344 -5EN C23 C CR16 0 -27.143 22.464 -2.738 -5EN C25 C CR16 0 -25.664 14.032 -6.742 -5EN O27 O OH1 0 -25.794 11.170 -10.016 -5EN F29 F F 0 -24.679 9.623 -11.945 -5EN F30 F F 0 -25.650 8.445 -10.415 -5EN C31 C CH3 0 -23.420 11.394 -10.077 -5EN H1 H H 0 -26.987 12.172 -4.436 -5EN H2 H H 0 -27.174 24.484 -2.648 -5EN H3 H H 0 -25.468 16.035 -6.536 -5EN H4 H H 0 -23.748 8.738 -10.513 -5EN H5 H H 0 -24.003 7.593 -8.221 -5EN H6 H H 0 -21.647 7.281 -8.176 -5EN H7 H H 0 -25.336 9.436 -8.078 -5EN H8 H H 0 -24.113 11.732 -7.181 -5EN H9 H H 0 -27.184 14.217 -3.362 -5EN H10 H H 0 -28.263 20.609 -0.317 -5EN H11 H H 0 -28.687 22.674 0.630 -5EN H12 H H 0 -28.578 25.083 0.460 -5EN H13 H H 0 -28.039 25.765 -0.788 -5EN H14 H H 0 -26.751 22.418 -3.592 -5EN H15 H H 0 -25.277 13.988 -7.598 -5EN H16 H H 0 -25.771 11.968 -9.726 -5EN H17 H H 0 -23.316 12.071 -9.388 -5EN H18 H H 0 -23.604 11.827 -10.928 -5EN H19 H H 0 -22.600 10.877 -10.150 +5EN C10 C1 C CR16 0 -0.727 -0.599 2.055 +5EN C13 C2 C CSP 0 2.539 -0.196 0.314 +5EN C15 C3 C CSP 0 5.066 -0.029 -0.148 +5EN C17 C4 C CR6 0 7.656 0.137 -0.610 +5EN C20 C5 C CR6 0 10.419 0.312 -1.088 +5EN C22 C6 C CR16 0 9.603 -0.518 -1.872 +5EN C24 C7 C CR16 0 0.220 -0.148 -0.490 +5EN C26 C8 C CT 0 -6.203 0.892 0.826 +5EN C28 C9 C CH1 0 -7.683 0.726 1.188 +5EN O01 O1 O O 0 -5.541 -0.912 -1.879 +5EN C02 C10 C C 0 -5.990 -1.208 -0.762 +5EN N03 N1 N NH1 0 -6.900 -2.152 -0.577 +5EN O04 O2 O OH1 0 -7.382 -2.866 -1.669 +5EN C05 C11 C CH1 0 -5.487 -0.482 0.499 +5EN N06 N2 N NH1 0 -4.036 -0.345 0.388 +5EN C07 C12 C C 0 -3.117 -0.571 1.360 +5EN O08 O3 O O 0 -3.465 -0.877 2.508 +5EN C09 C13 C CR6 0 -1.643 -0.466 1.016 +5EN C11 C14 C CR16 0 0.630 -0.514 1.830 +5EN C12 C15 C CR6 0 1.127 -0.286 0.553 +5EN C14 C16 C CSP 0 3.718 -0.119 0.101 +5EN C16 C17 C CSP 0 6.244 0.048 -0.364 +5EN C18 C18 C CR16 0 8.463 0.962 0.169 +5EN C19 C19 C CR16 0 9.817 1.052 -0.059 +5EN N21 N3 N NH2 0 11.782 0.399 -1.324 +5EN C23 C20 C CR16 0 8.250 -0.599 -1.632 +5EN C25 C21 C CR16 0 -1.138 -0.233 -0.261 +5EN O27 O4 O OH1 0 -5.651 1.450 2.037 +5EN F29 F1 F F 0 -7.846 -0.094 2.225 +5EN F30 F2 F F 0 -8.251 1.869 1.573 +5EN C31 C22 C CH3 0 -6.013 1.962 -0.255 +5EN H1 H1 H H 0 -1.032 -0.753 2.932 +5EN H2 H2 H H 0 9.989 -1.023 -2.567 +5EN H3 H3 H H 0 0.536 0.006 -1.365 +5EN H4 H4 H H 0 -8.160 0.371 0.416 +5EN H5 H5 H H 0 -7.244 -2.373 0.204 +5EN H6 H6 H H 0 -8.240 -2.979 -1.571 +5EN H7 H7 H H 0 -5.657 -1.096 1.251 +5EN H8 H8 H H 0 -3.776 -0.071 -0.395 +5EN H9 H9 H H 0 1.228 -0.610 2.553 +5EN H10 H10 H H 0 8.077 1.468 0.867 +5EN H11 H11 H H 0 10.348 1.615 0.477 +5EN H12 H12 H H 0 12.287 0.923 -0.826 +5EN H13 H13 H H 0 12.151 -0.071 -1.973 +5EN H14 H14 H H 0 7.718 -1.164 -2.170 +5EN H15 H15 H H 0 -1.724 -0.139 -0.989 +5EN H16 H16 H H 0 -4.838 1.670 1.993 +5EN H17 H17 H H 0 -5.062 2.070 -0.447 +5EN H18 H18 H H 0 -6.370 2.816 0.053 +5EN H19 H19 H H 0 -6.474 1.692 -1.072 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5EN C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +5EN C13 C(C[6a]C[6a]2)(CC) +5EN C15 C(CC[6a])(CC) +5EN C17 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +5EN C20 C[6a](C[6a]C[6a]H)2(NHH){1|C<3>,2|H<1>} +5EN C22 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +5EN C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +5EN C26 C(CCHN)(CFFH)(CH3)(OH) +5EN C28 C(CCCO)(F)2(H) +5EN O01 O(CCN) +5EN C02 C(CCHN)(NHO)(O) +5EN N03 N(CCO)(OH)(H) +5EN O04 O(NCH)(H) +5EN C05 C(CCCO)(CNO)(NCH)(H) +5EN N06 N(CC[6a]O)(CCCH)(H) +5EN C07 C(C[6a]C[6a]2)(NCH)(O) +5EN O08 O(CC[6a]N) +5EN C09 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +5EN C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +5EN C12 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +5EN C14 C(CC[6a])(CC) +5EN C16 C(C[6a]C[6a]2)(CC) +5EN C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +5EN C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +5EN N21 N(C[6a]C[6a]2)(H)2 +5EN C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +5EN C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +5EN O27 O(CC3)(H) +5EN F29 F(CCFH) +5EN F30 F(CCFH) +5EN C31 C(CCCO)(H)3 +5EN H1 H(C[6a]C[6a]2) +5EN H2 H(C[6a]C[6a]2) +5EN H3 H(C[6a]C[6a]2) +5EN H4 H(CCFF) +5EN H5 H(NCO) +5EN H6 H(ON) +5EN H7 H(CCCN) +5EN H8 H(NCC) +5EN H9 H(C[6a]C[6a]2) +5EN H10 H(C[6a]C[6a]2) +5EN H11 H(C[6a]C[6a]2) +5EN H12 H(NC[6a]H) +5EN H13 H(NC[6a]H) +5EN H14 H(C[6a]C[6a]2) +5EN H15 H(C[6a]C[6a]2) +5EN H16 H(OC) +5EN H17 H(CCHH) +5EN H18 H(CCHH) +5EN H19 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5EN C28 F29 SINGLE n 1.357 0.0117 1.357 0.0117 -5EN C28 F30 SINGLE n 1.357 0.0117 1.357 0.0117 -5EN C26 C28 SINGLE n 1.527 0.0134 1.527 0.0134 -5EN C26 C31 SINGLE n 1.522 0.0104 1.522 0.0104 -5EN C26 O27 SINGLE n 1.428 0.0200 1.428 0.0200 -5EN C26 C05 SINGLE n 1.532 0.0159 1.532 0.0159 -5EN C02 C05 SINGLE n 1.532 0.0100 1.532 0.0100 -5EN C05 N06 SINGLE n 1.456 0.0100 1.456 0.0100 -5EN O01 C02 DOUBLE n 1.229 0.0102 1.229 0.0102 -5EN C02 N03 SINGLE n 1.318 0.0100 1.318 0.0100 -5EN N06 C07 SINGLE n 1.337 0.0101 1.337 0.0101 -5EN N03 O04 SINGLE n 1.389 0.0110 1.389 0.0110 -5EN C07 O08 DOUBLE n 1.230 0.0114 1.230 0.0114 -5EN C07 C09 SINGLE n 1.502 0.0100 1.502 0.0100 -5EN C09 C25 SINGLE y 1.385 0.0100 1.385 0.0100 -5EN C24 C25 DOUBLE y 1.381 0.0100 1.381 0.0100 -5EN C10 C09 DOUBLE y 1.385 0.0100 1.385 0.0100 -5EN C24 C12 SINGLE y 1.396 0.0100 1.396 0.0100 -5EN C10 C11 SINGLE y 1.383 0.0120 1.383 0.0120 -5EN C11 C12 DOUBLE y 1.396 0.0100 1.396 0.0100 -5EN C13 C12 SINGLE n 1.437 0.0100 1.437 0.0100 -5EN C13 C14 TRIPLE n 1.202 0.0100 1.202 0.0100 -5EN C15 C14 SINGLE n 1.372 0.0100 1.372 0.0100 -5EN C15 C16 TRIPLE n 1.202 0.0100 1.202 0.0100 -5EN C22 C23 SINGLE y 1.377 0.0100 1.377 0.0100 -5EN C17 C23 DOUBLE y 1.394 0.0100 1.394 0.0100 -5EN C17 C16 SINGLE n 1.437 0.0100 1.437 0.0100 -5EN C20 C22 DOUBLE y 1.396 0.0104 1.396 0.0104 -5EN C17 C18 SINGLE y 1.394 0.0100 1.394 0.0100 -5EN C20 N21 SINGLE n 1.375 0.0178 1.375 0.0178 -5EN C20 C19 SINGLE y 1.396 0.0104 1.396 0.0104 -5EN C18 C19 DOUBLE y 1.377 0.0100 1.377 0.0100 -5EN C10 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -5EN C22 H2 SINGLE n 1.082 0.0130 0.941 0.0138 -5EN C24 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -5EN C28 H4 SINGLE n 1.089 0.0100 0.984 0.0100 -5EN N03 H5 SINGLE n 1.016 0.0100 0.875 0.0200 -5EN O04 H6 SINGLE n 0.970 0.0120 0.867 0.0200 -5EN C05 H7 SINGLE n 1.089 0.0100 0.991 0.0200 -5EN N06 H8 SINGLE n 1.016 0.0100 0.872 0.0200 -5EN C11 H9 SINGLE n 1.082 0.0130 0.941 0.0168 -5EN C18 H10 SINGLE n 1.082 0.0130 0.941 0.0168 -5EN C19 H11 SINGLE n 1.082 0.0130 0.941 0.0138 -5EN N21 H12 SINGLE n 1.016 0.0100 0.877 0.0200 -5EN N21 H13 SINGLE n 1.016 0.0100 0.877 0.0200 -5EN C23 H14 SINGLE n 1.082 0.0130 0.941 0.0168 -5EN C25 H15 SINGLE n 1.082 0.0130 0.941 0.0168 -5EN O27 H16 SINGLE n 0.970 0.0120 0.848 0.0200 -5EN C31 H17 SINGLE n 1.089 0.0100 0.972 0.0148 -5EN C31 H18 SINGLE n 1.089 0.0100 0.972 0.0148 -5EN C31 H19 SINGLE n 1.089 0.0100 0.972 0.0148 +5EN C28 F29 SINGLE n 1.328 0.0195 1.328 0.0195 +5EN C28 F30 SINGLE n 1.328 0.0195 1.328 0.0195 +5EN C26 C28 SINGLE n 1.524 0.0100 1.524 0.0100 +5EN C26 C31 SINGLE n 1.523 0.0100 1.523 0.0100 +5EN C26 O27 SINGLE n 1.434 0.0151 1.434 0.0151 +5EN C26 C05 SINGLE n 1.531 0.0200 1.531 0.0200 +5EN C02 C05 SINGLE n 1.528 0.0110 1.528 0.0110 +5EN C05 N06 SINGLE n 1.452 0.0112 1.452 0.0112 +5EN O01 C02 DOUBLE n 1.235 0.0159 1.235 0.0159 +5EN C02 N03 SINGLE n 1.318 0.0100 1.318 0.0100 +5EN N06 C07 SINGLE n 1.336 0.0139 1.336 0.0139 +5EN N03 O04 SINGLE n 1.389 0.0140 1.389 0.0140 +5EN C07 O08 DOUBLE n 1.230 0.0143 1.230 0.0143 +5EN C07 C09 SINGLE n 1.501 0.0108 1.501 0.0108 +5EN C09 C25 SINGLE y 1.386 0.0100 1.386 0.0100 +5EN C24 C25 DOUBLE y 1.381 0.0100 1.381 0.0100 +5EN C10 C09 DOUBLE y 1.386 0.0100 1.386 0.0100 +5EN C24 C12 SINGLE y 1.393 0.0121 1.393 0.0121 +5EN C10 C11 SINGLE y 1.378 0.0100 1.378 0.0100 +5EN C11 C12 DOUBLE y 1.393 0.0121 1.393 0.0121 +5EN C13 C12 SINGLE n 1.436 0.0100 1.436 0.0100 +5EN C13 C14 TRIPLE n 1.202 0.0177 1.202 0.0177 +5EN C15 C14 SINGLE n 1.375 0.0107 1.375 0.0107 +5EN C15 C16 TRIPLE n 1.202 0.0177 1.202 0.0177 +5EN C22 C23 SINGLE y 1.377 0.0100 1.377 0.0100 +5EN C17 C23 DOUBLE y 1.393 0.0121 1.393 0.0121 +5EN C17 C16 SINGLE n 1.436 0.0100 1.436 0.0100 +5EN C20 C22 DOUBLE y 1.402 0.0100 1.402 0.0100 +5EN C17 C18 SINGLE y 1.393 0.0121 1.393 0.0121 +5EN C20 N21 SINGLE n 1.376 0.0200 1.376 0.0200 +5EN C20 C19 SINGLE y 1.402 0.0100 1.402 0.0100 +5EN C18 C19 DOUBLE y 1.377 0.0100 1.377 0.0100 +5EN C10 H1 SINGLE n 1.085 0.0150 0.942 0.0169 +5EN C22 H2 SINGLE n 1.085 0.0150 0.942 0.0140 +5EN C24 H3 SINGLE n 1.085 0.0150 0.943 0.0163 +5EN C28 H4 SINGLE n 1.092 0.0100 0.973 0.0153 +5EN N03 H5 SINGLE n 1.013 0.0120 0.878 0.0200 +5EN O04 H6 SINGLE n 0.972 0.0180 0.871 0.0200 +5EN C05 H7 SINGLE n 1.092 0.0100 0.985 0.0139 +5EN N06 H8 SINGLE n 1.013 0.0120 0.876 0.0200 +5EN C11 H9 SINGLE n 1.085 0.0150 0.943 0.0163 +5EN C18 H10 SINGLE n 1.085 0.0150 0.944 0.0152 +5EN C19 H11 SINGLE n 1.085 0.0150 0.942 0.0140 +5EN N21 H12 SINGLE n 1.013 0.0120 0.880 0.0200 +5EN N21 H13 SINGLE n 1.013 0.0120 0.880 0.0200 +5EN C23 H14 SINGLE n 1.085 0.0150 0.944 0.0152 +5EN C25 H15 SINGLE n 1.085 0.0150 0.942 0.0169 +5EN O27 H16 SINGLE n 0.972 0.0180 0.838 0.0200 +5EN C31 H17 SINGLE n 1.092 0.0100 0.975 0.0146 +5EN C31 H18 SINGLE n 1.092 0.0100 0.975 0.0146 +5EN C31 H19 SINGLE n 1.092 0.0100 0.975 0.0146 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -139,87 +195,88 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5EN C09 C10 C11 120.531 1.50 -5EN C09 C10 H1 119.831 1.50 -5EN C11 C10 H1 119.637 1.50 -5EN C12 C13 C14 176.997 1.60 -5EN C14 C15 C16 178.912 1.50 -5EN C23 C17 C16 120.813 1.50 -5EN C23 C17 C18 118.374 1.50 -5EN C16 C17 C18 120.813 1.50 -5EN C22 C20 N21 120.846 1.50 -5EN C22 C20 C19 118.308 1.50 -5EN N21 C20 C19 120.846 1.50 -5EN C23 C22 C20 120.441 1.50 -5EN C23 C22 H2 120.067 1.50 -5EN C20 C22 H2 119.492 1.50 -5EN C25 C24 C12 120.739 1.50 -5EN C25 C24 H3 119.576 1.50 -5EN C12 C24 H3 119.678 1.50 -5EN C28 C26 C31 111.379 1.50 -5EN C28 C26 O27 107.805 2.10 -5EN C28 C26 C05 111.094 2.85 -5EN C31 C26 O27 107.769 1.96 -5EN C31 C26 C05 111.094 2.85 -5EN O27 C26 C05 109.482 3.00 -5EN F29 C28 F30 106.200 1.50 -5EN F29 C28 C26 111.677 1.84 -5EN F29 C28 H4 110.164 1.50 -5EN F30 C28 C26 111.677 1.84 -5EN F30 C28 H4 110.164 1.50 -5EN C26 C28 H4 109.497 1.50 -5EN C05 C02 O01 120.878 1.50 -5EN C05 C02 N03 115.173 1.50 -5EN O01 C02 N03 123.949 1.50 -5EN C02 N03 O04 120.051 1.50 -5EN C02 N03 H5 122.120 2.48 -5EN O04 N03 H5 117.829 2.59 -5EN N03 O04 H6 108.051 2.18 -5EN C26 C05 C02 111.511 2.91 -5EN C26 C05 N06 111.308 2.28 -5EN C26 C05 H7 109.155 1.50 -5EN C02 C05 N06 110.342 2.62 -5EN C02 C05 H7 108.061 1.50 -5EN N06 C05 H7 108.209 1.50 -5EN C05 N06 C07 121.852 1.50 -5EN C05 N06 H8 118.788 1.91 -5EN C07 N06 H8 119.360 1.94 -5EN N06 C07 O08 122.394 1.50 -5EN N06 C07 C09 116.740 1.50 -5EN O08 C07 C09 120.865 1.50 -5EN C07 C09 C25 120.519 2.80 -5EN C07 C09 C10 120.519 2.80 -5EN C25 C09 C10 118.961 1.50 -5EN C10 C11 C12 120.739 1.50 -5EN C10 C11 H9 119.576 1.50 -5EN C12 C11 H9 119.678 1.50 -5EN C24 C12 C11 118.511 1.50 -5EN C24 C12 C13 120.744 1.50 -5EN C11 C12 C13 120.744 1.50 -5EN C13 C14 C15 178.912 1.50 -5EN C15 C16 C17 176.997 1.60 -5EN C17 C18 C19 121.218 1.50 -5EN C17 C18 H10 119.561 1.50 -5EN C19 C18 H10 119.221 1.50 -5EN C20 C19 C18 120.441 1.50 -5EN C20 C19 H11 119.492 1.50 -5EN C18 C19 H11 120.067 1.50 -5EN C20 N21 H12 119.811 2.73 -5EN C20 N21 H13 119.811 2.73 -5EN H12 N21 H13 120.379 3.00 -5EN C22 C23 C17 121.218 1.50 -5EN C22 C23 H14 119.221 1.50 -5EN C17 C23 H14 119.561 1.50 -5EN C09 C25 C24 120.531 1.50 -5EN C09 C25 H15 119.831 1.50 -5EN C24 C25 H15 119.637 1.50 -5EN C26 O27 H16 108.877 3.00 -5EN C26 C31 H17 109.483 1.50 -5EN C26 C31 H18 109.483 1.50 -5EN C26 C31 H19 109.483 1.50 -5EN H17 C31 H18 109.441 1.50 -5EN H17 C31 H19 109.441 1.50 -5EN H18 C31 H19 109.441 1.50 +5EN C09 C10 C11 120.512 1.50 +5EN C09 C10 H1 119.837 1.50 +5EN C11 C10 H1 119.651 1.50 +5EN C12 C13 C14 180.000 3.00 +5EN C14 C15 C16 180.000 3.00 +5EN C23 C17 C16 120.757 1.50 +5EN C23 C17 C18 118.485 1.50 +5EN C16 C17 C18 120.757 1.50 +5EN C22 C20 N21 120.803 1.50 +5EN C22 C20 C19 118.395 1.50 +5EN N21 C20 C19 120.803 1.50 +5EN C23 C22 C20 120.510 1.50 +5EN C23 C22 H2 120.012 1.50 +5EN C20 C22 H2 119.478 1.50 +5EN C25 C24 C12 120.682 1.50 +5EN C25 C24 H3 119.614 1.50 +5EN C12 C24 H3 119.703 1.50 +5EN C28 C26 C31 111.143 2.61 +5EN C28 C26 O27 107.915 3.00 +5EN C28 C26 C05 110.837 3.00 +5EN C31 C26 O27 107.946 3.00 +5EN C31 C26 C05 110.837 3.00 +5EN O27 C26 C05 109.581 3.00 +5EN F29 C28 F30 105.895 1.50 +5EN F29 C28 C26 111.360 3.00 +5EN F29 C28 H4 110.329 1.50 +5EN F30 C28 C26 111.360 3.00 +5EN F30 C28 H4 110.329 1.50 +5EN C26 C28 H4 109.496 1.50 +5EN C05 C02 O01 121.040 1.91 +5EN C05 C02 N03 115.232 1.50 +5EN O01 C02 N03 123.728 1.50 +5EN C02 N03 O04 119.607 1.50 +5EN C02 N03 H5 122.445 3.00 +5EN O04 N03 H5 117.948 3.00 +5EN N03 O04 H6 108.689 1.73 +5EN C26 C05 C02 111.339 3.00 +5EN C26 C05 N06 111.258 3.00 +5EN C26 C05 H7 109.091 1.59 +5EN C02 C05 N06 110.703 3.00 +5EN C02 C05 H7 108.054 1.98 +5EN N06 C05 H7 108.164 1.50 +5EN C05 N06 C07 121.773 3.00 +5EN C05 N06 H8 118.823 3.00 +5EN C07 N06 H8 119.404 3.00 +5EN N06 C07 O08 122.301 1.57 +5EN N06 C07 C09 116.715 1.52 +5EN O08 C07 C09 120.984 1.50 +5EN C07 C09 C25 120.492 3.00 +5EN C07 C09 C10 120.492 3.00 +5EN C25 C09 C10 119.016 1.50 +5EN C10 C11 C12 120.682 1.50 +5EN C10 C11 H9 119.614 1.50 +5EN C12 C11 H9 119.703 1.50 +5EN C24 C12 C11 118.596 1.50 +5EN C24 C12 C13 120.702 1.50 +5EN C11 C12 C13 120.702 1.50 +5EN C13 C14 C15 180.000 3.00 +5EN C15 C16 C17 180.000 3.00 +5EN C17 C18 C19 121.050 1.50 +5EN C17 C18 H10 119.642 1.50 +5EN C19 C18 H10 119.309 1.50 +5EN C20 C19 C18 120.510 1.50 +5EN C20 C19 H11 119.478 1.50 +5EN C18 C19 H11 120.012 1.50 +5EN C20 N21 H12 119.681 3.00 +5EN C20 N21 H13 119.681 3.00 +5EN H12 N21 H13 120.637 3.00 +5EN C22 C23 C17 121.050 1.50 +5EN C22 C23 H14 119.309 1.50 +5EN C17 C23 H14 119.642 1.50 +5EN C09 C25 C24 120.512 1.50 +5EN C09 C25 H15 119.837 1.50 +5EN C24 C25 H15 119.651 1.50 +5EN C26 O27 H16 109.275 3.00 +5EN C26 C31 H17 109.509 1.50 +5EN C26 C31 H18 109.509 1.50 +5EN C26 C31 H19 109.509 1.50 +5EN H17 C31 H18 109.423 1.92 +5EN H17 C31 H19 109.423 1.92 +5EN H18 C31 H19 109.423 1.92 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -230,33 +287,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5EN const_sp2_sp2_3 C07 C09 C10 C11 180.000 5.0 2 -5EN const_41 C09 C10 C11 C12 0.000 10.0 2 -5EN sp2_sp2_1 C05 C02 N03 O04 180.000 5.0 2 -5EN sp2_sp3_1 O01 C02 C05 C26 0.000 10.0 6 -5EN sp2_sp3_7 C07 N06 C05 C26 0.000 10.0 6 -5EN sp2_sp2_7 O08 C07 N06 C05 0.000 5.0 2 -5EN sp2_sp2_9 N06 C07 C09 C25 180.000 5.0 2 -5EN const_sp2_sp2_7 C07 C09 C25 C24 180.000 5.0 2 -5EN const_18 C10 C11 C12 C13 180.000 10.0 2 -5EN other_tor_1 C14 C13 C12 C24 90.000 10.0 1 -5EN other_tor_3 C12 C13 C14 C15 180.000 10.0 1 -5EN const_37 C17 C18 C19 C20 0.000 10.0 2 -5EN other_tor_4 C13 C14 C15 C16 180.000 10.0 1 -5EN other_tor_5 C14 C15 C16 C17 180.000 10.0 1 -5EN other_tor_6 C15 C16 C17 C23 90.000 10.0 1 -5EN const_47 C16 C17 C18 C19 180.000 10.0 2 -5EN const_23 C16 C17 C23 C22 180.000 10.0 2 -5EN const_34 C18 C19 C20 N21 180.000 10.0 2 -5EN sp2_sp2_13 C22 C20 N21 H12 180.000 5.0 2 -5EN const_31 N21 C20 C22 C23 180.000 10.0 2 -5EN const_25 C20 C22 C23 C17 0.000 10.0 2 -5EN const_15 C13 C12 C24 C25 180.000 10.0 2 -5EN const_sp2_sp2_9 C12 C24 C25 C09 0.000 5.0 2 -5EN sp3_sp3_22 C02 C05 C26 C28 180.000 10.0 3 -5EN sp3_sp3_19 C28 C26 O27 H16 180.000 10.0 3 -5EN sp3_sp3_10 C28 C26 C31 H17 180.000 10.0 3 -5EN sp3_sp3_2 C31 C26 C28 F29 -60.000 10.0 3 +5EN const_0 C07 C09 C10 C11 180.000 0.0 1 +5EN const_1 C09 C10 C11 C12 0.000 0.0 1 +5EN sp2_sp2_1 C05 C02 N03 O04 180.000 5.0 2 +5EN sp2_sp3_1 O01 C02 C05 C26 0.000 20.0 6 +5EN sp2_sp3_2 C07 N06 C05 C26 0.000 20.0 6 +5EN sp2_sp2_2 O08 C07 N06 C05 0.000 5.0 2 +5EN sp2_sp2_3 N06 C07 C09 C25 180.000 5.0 2 +5EN const_2 C07 C09 C25 C24 180.000 0.0 1 +5EN const_3 C10 C11 C12 C13 180.000 0.0 1 +5EN const_4 C17 C18 C19 C20 0.000 0.0 1 +5EN const_5 C16 C17 C18 C19 180.000 0.0 1 +5EN const_6 C16 C17 C23 C22 180.000 0.0 1 +5EN const_7 C18 C19 C20 N21 180.000 0.0 1 +5EN sp2_sp2_4 C22 C20 N21 H12 180.000 5.0 2 +5EN const_8 N21 C20 C22 C23 180.000 0.0 1 +5EN const_9 C20 C22 C23 C17 0.000 0.0 1 +5EN const_10 C13 C12 C24 C25 180.000 0.0 1 +5EN const_11 C12 C24 C25 C09 0.000 0.0 1 +5EN sp3_sp3_1 C02 C05 C26 C28 180.000 10.0 3 +5EN sp3_sp3_2 C28 C26 O27 H16 180.000 10.0 3 +5EN sp3_sp3_3 C28 C26 C31 H17 180.000 10.0 3 +5EN sp3_sp3_4 C31 C26 C28 F29 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -265,77 +318,98 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -5EN chir_1 C26 O27 C28 C05 positive -5EN chir_2 C28 F29 F30 C26 both -5EN chir_3 C05 N06 C02 C26 positive +5EN chir_1 C26 O27 C28 C05 positive +5EN chir_2 C05 N06 C02 C26 positive +5EN chir_3 C28 F29 F30 C26 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5EN plan-1 C07 0.020 -5EN plan-1 C09 0.020 -5EN plan-1 C10 0.020 -5EN plan-1 C11 0.020 -5EN plan-1 C12 0.020 -5EN plan-1 C13 0.020 -5EN plan-1 C24 0.020 -5EN plan-1 C25 0.020 -5EN plan-1 H1 0.020 -5EN plan-1 H15 0.020 -5EN plan-1 H3 0.020 -5EN plan-1 H9 0.020 -5EN plan-2 C16 0.020 -5EN plan-2 C17 0.020 -5EN plan-2 C18 0.020 -5EN plan-2 C19 0.020 -5EN plan-2 C20 0.020 -5EN plan-2 C22 0.020 -5EN plan-2 C23 0.020 -5EN plan-2 H10 0.020 -5EN plan-2 H11 0.020 -5EN plan-2 H14 0.020 -5EN plan-2 H2 0.020 -5EN plan-2 N21 0.020 -5EN plan-3 C02 0.020 -5EN plan-3 C05 0.020 -5EN plan-3 N03 0.020 -5EN plan-3 O01 0.020 -5EN plan-4 C02 0.020 -5EN plan-4 H5 0.020 -5EN plan-4 N03 0.020 -5EN plan-4 O04 0.020 -5EN plan-5 C05 0.020 -5EN plan-5 C07 0.020 -5EN plan-5 H8 0.020 -5EN plan-5 N06 0.020 -5EN plan-6 C07 0.020 -5EN plan-6 C09 0.020 -5EN plan-6 N06 0.020 -5EN plan-6 O08 0.020 -5EN plan-7 C20 0.020 -5EN plan-7 H12 0.020 -5EN plan-7 H13 0.020 -5EN plan-7 N21 0.020 +5EN plan-1 C07 0.020 +5EN plan-1 C09 0.020 +5EN plan-1 C10 0.020 +5EN plan-1 C11 0.020 +5EN plan-1 C12 0.020 +5EN plan-1 C13 0.020 +5EN plan-1 C24 0.020 +5EN plan-1 C25 0.020 +5EN plan-1 H1 0.020 +5EN plan-1 H15 0.020 +5EN plan-1 H3 0.020 +5EN plan-1 H9 0.020 +5EN plan-2 C16 0.020 +5EN plan-2 C17 0.020 +5EN plan-2 C18 0.020 +5EN plan-2 C19 0.020 +5EN plan-2 C20 0.020 +5EN plan-2 C22 0.020 +5EN plan-2 C23 0.020 +5EN plan-2 H10 0.020 +5EN plan-2 H11 0.020 +5EN plan-2 H14 0.020 +5EN plan-2 H2 0.020 +5EN plan-2 N21 0.020 +5EN plan-3 C02 0.020 +5EN plan-3 C05 0.020 +5EN plan-3 N03 0.020 +5EN plan-3 O01 0.020 +5EN plan-4 C02 0.020 +5EN plan-4 H5 0.020 +5EN plan-4 N03 0.020 +5EN plan-4 O04 0.020 +5EN plan-5 C05 0.020 +5EN plan-5 C07 0.020 +5EN plan-5 H8 0.020 +5EN plan-5 N06 0.020 +5EN plan-6 C07 0.020 +5EN plan-6 C09 0.020 +5EN plan-6 N06 0.020 +5EN plan-6 O08 0.020 +5EN plan-7 C20 0.020 +5EN plan-7 H12 0.020 +5EN plan-7 H13 0.020 +5EN plan-7 N21 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5EN ring-1 C10 YES +5EN ring-1 C24 YES +5EN ring-1 C09 YES +5EN ring-1 C11 YES +5EN ring-1 C12 YES +5EN ring-1 C25 YES +5EN ring-2 C17 YES +5EN ring-2 C20 YES +5EN ring-2 C22 YES +5EN ring-2 C18 YES +5EN ring-2 C19 YES +5EN ring-2 C23 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5EN SMILES ACDLabs 12.01 c2cc(C#CC#Cc1ccc(N)cc1)ccc2C(NC(C(C(F)F)(O)C)C(=O)NO)=O -5EN InChI InChI 1.03 InChI=1S/C22H19F2N3O4/c1-22(30,21(23)24)18(20(29)27-31)26-19(28)16-10-6-14(7-11-16)4-2-3-5-15-8-12-17(25)13-9-15/h6-13,18,21,30-31H,25H2,1H3,(H,26,28)(H,27,29)/t18-,22+/m1/s1 -5EN InChIKey InChI 1.03 HJOKUNVOXGDMLS-GCJKJVERSA-N -5EN SMILES_CANONICAL CACTVS 3.385 C[C@@](O)(C(F)F)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO -5EN SMILES CACTVS 3.385 C[C](O)(C(F)F)[CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO -5EN SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 C[C@]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)(C(F)F)O -5EN SMILES "OpenEye OEToolkits" 1.9.2 CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)(C(F)F)O +5EN SMILES ACDLabs 12.01 "c2cc(C#CC#Cc1ccc(N)cc1)ccc2C(NC(C(C(F)F)(O)C)C(=O)NO)=O" +5EN InChI InChI 1.03 "InChI=1S/C22H19F2N3O4/c1-22(30,21(23)24)18(20(29)27-31)26-19(28)16-10-6-14(7-11-16)4-2-3-5-15-8-12-17(25)13-9-15/h6-13,18,21,30-31H,25H2,1H3,(H,26,28)(H,27,29)/t18-,22+/m1/s1" +5EN InChIKey InChI 1.03 HJOKUNVOXGDMLS-GCJKJVERSA-N +5EN SMILES_CANONICAL CACTVS 3.385 "C[C@@](O)(C(F)F)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO" +5EN SMILES CACTVS 3.385 "C[C](O)(C(F)F)[CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO" +5EN SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)(C(F)F)O" +5EN SMILES "OpenEye OEToolkits" 1.9.2 "CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)(C(F)F)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5EN acedrg 243 "dictionary generator" -5EN acedrg_database 11 "data source" -5EN rdkit 2017.03.2 "Chemoinformatics tool" -5EN refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5EN acedrg 326 "dictionary generator" +5EN acedrg_database 12 "data source" +5EN rdkit 2023.03.3 "Chemoinformatics tool" +5EN servalcat 0.4.120 'optimization tool' diff --git a/5/5EP.cif b/5/5EP.cif index 48c0828e3..2ca780387 100644 --- a/5/5EP.cif +++ b/5/5EP.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,134 +7,193 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5EP 5EP N~2~-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N-hydroxy-L-isoleucinamide NON-POLYMER 52 29 . -# +5EP 5EP "N~2~-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N-hydroxy-L-isoleucinamide" NON-POLYMER 52 29 . + data_comp_5EP -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5EP C10 C CR16 0 41.312 22.594 -4.836 -5EP C13 C CSP 0 40.807 18.925 -5.349 -5EP C15 C CSP 0 39.993 16.734 -6.426 -5EP C17 C CR6 0 39.169 14.477 -7.517 -5EP C20 C CR6 0 38.342 12.071 -8.720 -5EP C21 C CR16 0 38.464 12.171 -7.329 -5EP C22 C CR16 0 38.870 13.353 -6.743 -5EP C24 C CR16 0 41.822 20.217 -3.508 -5EP C26 C CH1 0 44.815 25.914 -2.292 -5EP C28 C CH3 0 44.065 27.469 -0.395 -5EP O01 O O 0 44.339 26.502 -5.466 -5EP C02 C C 0 43.854 26.956 -4.430 -5EP N03 N NH1 0 43.516 28.224 -4.274 -5EP O04 O OH1 0 43.679 29.127 -5.317 -5EP C05 C CH1 0 43.588 26.041 -3.224 -5EP N06 N NH1 0 43.135 24.733 -3.692 -5EP C07 C C 0 42.346 23.926 -2.966 -5EP O08 O O 0 41.957 24.210 -1.833 -5EP C09 C CR6 0 41.941 22.623 -3.598 -5EP C11 C CR16 0 40.941 21.387 -5.413 -5EP C12 C CR6 0 41.190 20.177 -4.756 -5EP C14 C CSP 0 40.433 17.905 -5.862 -5EP C16 C CSP 0 39.591 15.706 -6.902 -5EP C18 C CR16 0 39.046 14.373 -8.904 -5EP C19 C CR16 0 38.641 13.195 -9.499 -5EP N23 N NH2 0 37.939 10.895 -9.308 -5EP C25 C CR16 0 42.190 21.425 -2.940 -5EP C27 C CH2 0 45.068 27.202 -1.497 -5EP C29 C CH3 0 46.066 25.466 -3.040 -5EP H1 H H 0 41.139 23.399 -5.291 -5EP H2 H H 0 38.267 11.423 -6.792 -5EP H3 H H 0 38.945 13.400 -5.806 -5EP H4 H H 0 41.999 19.415 -3.050 -5EP H5 H H 0 44.605 25.207 -1.633 -5EP H6 H H 0 44.425 28.133 0.219 -5EP H7 H H 0 43.886 26.646 0.092 -5EP H8 H H 0 43.237 27.803 -0.781 -5EP H9 H H 0 43.192 28.539 -3.524 -5EP H10 H H 0 44.309 29.681 -5.097 -5EP H11 H H 0 42.846 26.449 -2.697 -5EP H12 H H 0 43.408 24.463 -4.478 -5EP H13 H H 0 40.518 21.384 -6.253 -5EP H14 H H 0 39.242 15.118 -9.445 -5EP H15 H H 0 38.564 13.143 -10.435 -5EP H16 H H 0 38.075 10.133 -8.896 -5EP H17 H H 0 37.546 10.912 -10.092 -5EP H18 H H 0 42.614 21.433 -2.100 -5EP H19 H H 0 45.069 27.965 -2.111 -5EP H20 H H 0 45.961 27.146 -1.094 -5EP H21 H H 0 46.670 25.017 -2.424 -5EP H22 H H 0 46.514 26.242 -3.421 -5EP H23 H H 0 45.821 24.853 -3.754 +5EP C10 C1 C CR16 0 42.058 22.363 -5.023 +5EP C13 C2 C CSP 0 40.657 18.936 -5.411 +5EP C15 C3 C CSP 0 39.899 16.723 -6.490 +5EP C17 C4 C CR6 0 39.128 14.448 -7.580 +5EP C20 C5 C CR6 0 38.307 12.019 -8.730 +5EP C21 C6 C CR16 0 38.432 12.152 -7.339 +5EP C22 C7 C CR16 0 38.835 13.345 -6.782 +5EP C24 C8 C CR16 0 40.979 20.379 -3.446 +5EP C26 C9 C CH1 0 44.876 25.988 -2.318 +5EP C28 C10 C CH3 0 44.935 27.093 0.027 +5EP O01 O1 O O 0 44.012 26.664 -5.455 +5EP C02 C11 C C 0 43.599 27.039 -4.349 +5EP N03 N1 N NH1 0 43.142 28.262 -4.126 +5EP O04 O2 O OH1 0 43.110 29.184 -5.166 +5EP C05 C12 C CH1 0 43.571 26.067 -3.155 +5EP N06 N2 N NH1 0 43.168 24.731 -3.612 +5EP C07 C13 C C 0 42.382 23.851 -2.945 +5EP O08 O3 O O 0 41.992 24.086 -1.794 +5EP C09 C14 C CR6 0 41.935 22.588 -3.655 +5EP C11 C15 C CR16 0 41.636 21.183 -5.595 +5EP C12 C16 C CR6 0 41.091 20.169 -4.816 +5EP C14 C17 C CSP 0 40.301 17.905 -5.914 +5EP C16 C18 C CSP 0 39.548 15.688 -6.990 +5EP C18 C19 C CR16 0 39.005 14.319 -8.961 +5EP C19 C20 C CR16 0 38.603 13.132 -9.531 +5EP N23 N3 N NH2 0 37.901 10.821 -9.297 +5EP C25 C21 C CR16 0 41.399 21.566 -2.878 +5EP C27 C22 C CH2 0 45.135 27.260 -1.473 +5EP C29 C23 C CH3 0 46.119 25.588 -3.128 +5EP H1 H1 H H 0 42.414 23.032 -5.579 +5EP H2 H2 H H 0 38.237 11.416 -6.784 +5EP H3 H3 H H 0 38.913 13.414 -5.843 +5EP H4 H4 H H 0 40.613 19.705 -2.899 +5EP H5 H5 H H 0 44.731 25.245 -1.673 +5EP H6 H6 H H 0 45.119 27.942 0.471 +5EP H7 H7 H H 0 45.545 26.412 0.369 +5EP H8 H8 H H 0 44.015 26.825 0.212 +5EP H9 H9 H H 0 42.848 28.554 -3.349 +5EP H10 H10 H H 0 42.279 29.377 -5.342 +5EP H11 H11 H H 0 42.868 26.394 -2.534 +5EP H12 H12 H H 0 43.524 24.505 -4.375 +5EP H13 H13 H H 0 41.720 21.060 -6.526 +5EP H14 H14 H H 0 39.200 15.057 -9.518 +5EP H15 H15 H H 0 38.525 13.062 -10.467 +5EP H16 H16 H H 0 37.717 10.127 -8.785 +5EP H17 H17 H H 0 37.826 10.747 -10.172 +5EP H18 H18 H H 0 41.312 21.681 -1.948 +5EP H19 H19 H H 0 44.543 27.978 -1.778 +5EP H20 H20 H H 0 46.054 27.564 -1.622 +5EP H21 H21 H H 0 46.879 25.481 -2.530 +5EP H22 H22 H H 0 46.322 26.278 -3.783 +5EP H23 H23 H H 0 45.955 24.747 -3.587 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5EP C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +5EP C13 C(C[6a]C[6a]2)(CC) +5EP C15 C(CC[6a])(CC) +5EP C17 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +5EP C20 C[6a](C[6a]C[6a]H)2(NHH){1|C<3>,2|H<1>} +5EP C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +5EP C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +5EP C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +5EP C26 C(CCHH)(CCHN)(CH3)(H) +5EP C28 C(CCHH)(H)3 +5EP O01 O(CCN) +5EP C02 C(CCHN)(NHO)(O) +5EP N03 N(CCO)(OH)(H) +5EP O04 O(NCH)(H) +5EP C05 C(CCCH)(CNO)(NCH)(H) +5EP N06 N(CC[6a]O)(CCCH)(H) +5EP C07 C(C[6a]C[6a]2)(NCH)(O) +5EP O08 O(CC[6a]N) +5EP C09 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +5EP C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +5EP C12 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +5EP C14 C(CC[6a])(CC) +5EP C16 C(C[6a]C[6a]2)(CC) +5EP C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +5EP C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +5EP N23 N(C[6a]C[6a]2)(H)2 +5EP C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +5EP C27 C(CCCH)(CH3)(H)2 +5EP C29 C(CCCH)(H)3 +5EP H1 H(C[6a]C[6a]2) +5EP H2 H(C[6a]C[6a]2) +5EP H3 H(C[6a]C[6a]2) +5EP H4 H(C[6a]C[6a]2) +5EP H5 H(CC3) +5EP H6 H(CCHH) +5EP H7 H(CCHH) +5EP H8 H(CCHH) +5EP H9 H(NCO) +5EP H10 H(ON) +5EP H11 H(CCCN) +5EP H12 H(NCC) +5EP H13 H(C[6a]C[6a]2) +5EP H14 H(C[6a]C[6a]2) +5EP H15 H(C[6a]C[6a]2) +5EP H16 H(NC[6a]H) +5EP H17 H(NC[6a]H) +5EP H18 H(C[6a]C[6a]2) +5EP H19 H(CCCH) +5EP H20 H(CCCH) +5EP H21 H(CCHH) +5EP H22 H(CCHH) +5EP H23 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5EP C20 N23 SINGLE n 1.375 0.0178 1.375 0.0178 -5EP C20 C19 DOUBLE y 1.396 0.0104 1.396 0.0104 -5EP C18 C19 SINGLE y 1.377 0.0100 1.377 0.0100 -5EP C20 C21 SINGLE y 1.396 0.0104 1.396 0.0104 -5EP C17 C18 DOUBLE y 1.394 0.0100 1.394 0.0100 -5EP C21 C22 DOUBLE y 1.377 0.0100 1.377 0.0100 -5EP C17 C22 SINGLE y 1.394 0.0100 1.394 0.0100 -5EP C17 C16 SINGLE n 1.437 0.0100 1.437 0.0100 -5EP C15 C16 TRIPLE n 1.202 0.0100 1.202 0.0100 -5EP C15 C14 SINGLE n 1.372 0.0100 1.372 0.0100 -5EP C13 C14 TRIPLE n 1.202 0.0100 1.202 0.0100 -5EP O01 C02 DOUBLE n 1.229 0.0102 1.229 0.0102 -5EP C10 C11 DOUBLE y 1.383 0.0120 1.383 0.0120 -5EP C11 C12 SINGLE y 1.396 0.0100 1.396 0.0100 -5EP C13 C12 SINGLE n 1.437 0.0100 1.437 0.0100 -5EP C10 C09 SINGLE y 1.385 0.0100 1.385 0.0100 -5EP N03 O04 SINGLE n 1.389 0.0110 1.389 0.0110 -5EP C24 C12 DOUBLE y 1.396 0.0100 1.396 0.0100 -5EP C02 N03 SINGLE n 1.318 0.0100 1.318 0.0100 -5EP C02 C05 SINGLE n 1.532 0.0100 1.532 0.0100 -5EP C26 C29 SINGLE n 1.521 0.0135 1.521 0.0135 -5EP C05 N06 SINGLE n 1.456 0.0100 1.456 0.0100 -5EP N06 C07 SINGLE n 1.337 0.0101 1.337 0.0101 -5EP C07 C09 SINGLE n 1.502 0.0100 1.502 0.0100 -5EP C09 C25 DOUBLE y 1.385 0.0100 1.385 0.0100 -5EP C26 C05 SINGLE n 1.540 0.0100 1.540 0.0100 -5EP C24 C25 SINGLE y 1.381 0.0100 1.381 0.0100 -5EP C07 O08 DOUBLE n 1.230 0.0114 1.230 0.0114 -5EP C26 C27 SINGLE n 1.531 0.0100 1.531 0.0100 -5EP C28 C27 SINGLE n 1.511 0.0200 1.511 0.0200 -5EP C10 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -5EP C21 H2 SINGLE n 1.082 0.0130 0.941 0.0138 -5EP C22 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -5EP C24 H4 SINGLE n 1.082 0.0130 0.941 0.0168 -5EP C26 H5 SINGLE n 1.089 0.0100 0.989 0.0175 -5EP C28 H6 SINGLE n 1.089 0.0100 0.973 0.0157 -5EP C28 H7 SINGLE n 1.089 0.0100 0.973 0.0157 -5EP C28 H8 SINGLE n 1.089 0.0100 0.973 0.0157 -5EP N03 H9 SINGLE n 1.016 0.0100 0.875 0.0200 -5EP O04 H10 SINGLE n 0.970 0.0120 0.867 0.0200 -5EP C05 H11 SINGLE n 1.089 0.0100 0.998 0.0200 -5EP N06 H12 SINGLE n 1.016 0.0100 0.872 0.0200 -5EP C11 H13 SINGLE n 1.082 0.0130 0.941 0.0168 -5EP C18 H14 SINGLE n 1.082 0.0130 0.941 0.0168 -5EP C19 H15 SINGLE n 1.082 0.0130 0.941 0.0138 -5EP N23 H16 SINGLE n 1.016 0.0100 0.877 0.0200 -5EP N23 H17 SINGLE n 1.016 0.0100 0.877 0.0200 -5EP C25 H18 SINGLE n 1.082 0.0130 0.941 0.0168 -5EP C27 H19 SINGLE n 1.089 0.0100 0.981 0.0160 -5EP C27 H20 SINGLE n 1.089 0.0100 0.981 0.0160 -5EP C29 H21 SINGLE n 1.089 0.0100 0.973 0.0146 -5EP C29 H22 SINGLE n 1.089 0.0100 0.973 0.0146 -5EP C29 H23 SINGLE n 1.089 0.0100 0.973 0.0146 +5EP C20 N23 SINGLE n 1.376 0.0200 1.376 0.0200 +5EP C20 C19 DOUBLE y 1.402 0.0100 1.402 0.0100 +5EP C18 C19 SINGLE y 1.377 0.0100 1.377 0.0100 +5EP C20 C21 SINGLE y 1.402 0.0100 1.402 0.0100 +5EP C17 C18 DOUBLE y 1.393 0.0121 1.393 0.0121 +5EP C21 C22 DOUBLE y 1.377 0.0100 1.377 0.0100 +5EP C17 C22 SINGLE y 1.393 0.0121 1.393 0.0121 +5EP C17 C16 SINGLE n 1.436 0.0100 1.436 0.0100 +5EP C15 C16 TRIPLE n 1.202 0.0177 1.202 0.0177 +5EP C15 C14 SINGLE n 1.375 0.0107 1.375 0.0107 +5EP C13 C14 TRIPLE n 1.202 0.0177 1.202 0.0177 +5EP O01 C02 DOUBLE n 1.235 0.0159 1.235 0.0159 +5EP C10 C11 DOUBLE y 1.378 0.0100 1.378 0.0100 +5EP C11 C12 SINGLE y 1.393 0.0121 1.393 0.0121 +5EP C13 C12 SINGLE n 1.436 0.0100 1.436 0.0100 +5EP C10 C09 SINGLE y 1.386 0.0100 1.386 0.0100 +5EP N03 O04 SINGLE n 1.389 0.0140 1.389 0.0140 +5EP C24 C12 DOUBLE y 1.393 0.0121 1.393 0.0121 +5EP C02 N03 SINGLE n 1.318 0.0100 1.318 0.0100 +5EP C02 C05 SINGLE n 1.528 0.0111 1.528 0.0111 +5EP C26 C29 SINGLE n 1.523 0.0123 1.523 0.0123 +5EP C05 N06 SINGLE n 1.453 0.0144 1.453 0.0144 +5EP N06 C07 SINGLE n 1.336 0.0139 1.336 0.0139 +5EP C07 C09 SINGLE n 1.501 0.0108 1.501 0.0108 +5EP C09 C25 DOUBLE y 1.386 0.0100 1.386 0.0100 +5EP C26 C05 SINGLE n 1.538 0.0100 1.538 0.0100 +5EP C24 C25 SINGLE y 1.381 0.0100 1.381 0.0100 +5EP C07 O08 DOUBLE n 1.230 0.0143 1.230 0.0143 +5EP C26 C27 SINGLE n 1.530 0.0113 1.530 0.0113 +5EP C28 C27 SINGLE n 1.518 0.0129 1.518 0.0129 +5EP C10 H1 SINGLE n 1.085 0.0150 0.942 0.0169 +5EP C21 H2 SINGLE n 1.085 0.0150 0.942 0.0140 +5EP C22 H3 SINGLE n 1.085 0.0150 0.944 0.0152 +5EP C24 H4 SINGLE n 1.085 0.0150 0.943 0.0163 +5EP C26 H5 SINGLE n 1.092 0.0100 0.994 0.0100 +5EP C28 H6 SINGLE n 1.092 0.0100 0.976 0.0140 +5EP C28 H7 SINGLE n 1.092 0.0100 0.976 0.0140 +5EP C28 H8 SINGLE n 1.092 0.0100 0.976 0.0140 +5EP N03 H9 SINGLE n 1.013 0.0120 0.878 0.0200 +5EP O04 H10 SINGLE n 0.972 0.0180 0.871 0.0200 +5EP C05 H11 SINGLE n 1.092 0.0100 0.991 0.0200 +5EP N06 H12 SINGLE n 1.013 0.0120 0.876 0.0200 +5EP C11 H13 SINGLE n 1.085 0.0150 0.943 0.0163 +5EP C18 H14 SINGLE n 1.085 0.0150 0.944 0.0152 +5EP C19 H15 SINGLE n 1.085 0.0150 0.942 0.0140 +5EP N23 H16 SINGLE n 1.013 0.0120 0.880 0.0200 +5EP N23 H17 SINGLE n 1.013 0.0120 0.880 0.0200 +5EP C25 H18 SINGLE n 1.085 0.0150 0.942 0.0169 +5EP C27 H19 SINGLE n 1.092 0.0100 0.979 0.0127 +5EP C27 H20 SINGLE n 1.092 0.0100 0.979 0.0127 +5EP C29 H21 SINGLE n 1.092 0.0100 0.972 0.0156 +5EP C29 H22 SINGLE n 1.092 0.0100 0.972 0.0156 +5EP C29 H23 SINGLE n 1.092 0.0100 0.972 0.0156 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -143,92 +201,93 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5EP C11 C10 C09 120.531 1.50 -5EP C11 C10 H1 119.637 1.50 -5EP C09 C10 H1 119.831 1.50 -5EP C14 C13 C12 176.997 1.60 -5EP C16 C15 C14 178.912 1.50 -5EP C18 C17 C22 118.374 1.50 -5EP C18 C17 C16 120.813 1.50 -5EP C22 C17 C16 120.813 1.50 -5EP N23 C20 C19 120.846 1.50 -5EP N23 C20 C21 120.846 1.50 -5EP C19 C20 C21 118.308 1.50 -5EP C20 C21 C22 120.441 1.50 -5EP C20 C21 H2 119.492 1.50 -5EP C22 C21 H2 120.067 1.50 -5EP C21 C22 C17 121.218 1.50 -5EP C21 C22 H3 119.221 1.50 -5EP C17 C22 H3 119.561 1.50 -5EP C12 C24 C25 120.739 1.50 -5EP C12 C24 H4 119.678 1.50 -5EP C25 C24 H4 119.576 1.50 -5EP C29 C26 C05 111.023 1.92 -5EP C29 C26 C27 111.775 1.50 -5EP C29 C26 H5 107.601 1.50 -5EP C05 C26 C27 110.508 1.50 -5EP C05 C26 H5 107.540 1.50 -5EP C27 C26 H5 107.402 1.50 -5EP C27 C28 H6 109.566 1.50 -5EP C27 C28 H7 109.566 1.50 -5EP C27 C28 H8 109.566 1.50 -5EP H6 C28 H7 109.380 1.50 -5EP H6 C28 H8 109.380 1.50 -5EP H7 C28 H8 109.380 1.50 -5EP O01 C02 N03 123.949 1.50 -5EP O01 C02 C05 120.878 1.50 -5EP N03 C02 C05 115.173 1.50 -5EP O04 N03 C02 120.051 1.50 -5EP O04 N03 H9 117.829 2.59 -5EP C02 N03 H9 122.120 2.48 -5EP N03 O04 H10 108.051 2.18 -5EP C02 C05 N06 110.342 2.62 -5EP C02 C05 C26 111.330 1.50 -5EP C02 C05 H11 108.061 1.50 -5EP N06 C05 C26 112.135 1.61 -5EP N06 C05 H11 108.209 1.50 -5EP C26 C05 H11 108.069 1.50 -5EP C05 N06 C07 121.852 1.50 -5EP C05 N06 H12 118.788 1.91 -5EP C07 N06 H12 119.360 1.94 -5EP N06 C07 C09 116.740 1.50 -5EP N06 C07 O08 122.394 1.50 -5EP C09 C07 O08 120.865 1.50 -5EP C10 C09 C07 120.519 2.80 -5EP C10 C09 C25 118.961 1.50 -5EP C07 C09 C25 120.519 2.80 -5EP C10 C11 C12 120.739 1.50 -5EP C10 C11 H13 119.576 1.50 -5EP C12 C11 H13 119.678 1.50 -5EP C11 C12 C13 120.744 1.50 -5EP C11 C12 C24 118.511 1.50 -5EP C13 C12 C24 120.744 1.50 -5EP C15 C14 C13 178.912 1.50 -5EP C17 C16 C15 176.997 1.60 -5EP C19 C18 C17 121.218 1.50 -5EP C19 C18 H14 119.221 1.50 -5EP C17 C18 H14 119.561 1.50 -5EP C20 C19 C18 120.441 1.50 -5EP C20 C19 H15 119.492 1.50 -5EP C18 C19 H15 120.067 1.50 -5EP C20 N23 H16 119.811 2.73 -5EP C20 N23 H17 119.811 2.73 -5EP H16 N23 H17 120.379 3.00 -5EP C09 C25 C24 120.531 1.50 -5EP C09 C25 H18 119.831 1.50 -5EP C24 C25 H18 119.637 1.50 -5EP C26 C27 C28 113.965 1.50 -5EP C26 C27 H19 108.703 1.50 -5EP C26 C27 H20 108.703 1.50 -5EP C28 C27 H19 108.717 1.50 -5EP C28 C27 H20 108.717 1.50 -5EP H19 C27 H20 107.862 1.50 -5EP C26 C29 H21 109.662 1.50 -5EP C26 C29 H22 109.662 1.50 -5EP C26 C29 H23 109.662 1.50 -5EP H21 C29 H22 109.411 1.50 -5EP H21 C29 H23 109.411 1.50 -5EP H22 C29 H23 109.411 1.50 +5EP C11 C10 C09 120.512 1.50 +5EP C11 C10 H1 119.651 1.50 +5EP C09 C10 H1 119.837 1.50 +5EP C14 C13 C12 180.000 3.00 +5EP C16 C15 C14 180.000 3.00 +5EP C18 C17 C22 118.485 1.50 +5EP C18 C17 C16 120.757 1.50 +5EP C22 C17 C16 120.757 1.50 +5EP N23 C20 C19 120.803 1.50 +5EP N23 C20 C21 120.803 1.50 +5EP C19 C20 C21 118.395 1.50 +5EP C20 C21 C22 120.510 1.50 +5EP C20 C21 H2 119.478 1.50 +5EP C22 C21 H2 120.012 1.50 +5EP C21 C22 C17 121.050 1.50 +5EP C21 C22 H3 119.309 1.50 +5EP C17 C22 H3 119.642 1.50 +5EP C12 C24 C25 120.682 1.50 +5EP C12 C24 H4 119.703 1.50 +5EP C25 C24 H4 119.614 1.50 +5EP C29 C26 C05 110.875 3.00 +5EP C29 C26 C27 111.728 1.50 +5EP C29 C26 H5 107.597 1.50 +5EP C05 C26 C27 111.172 2.11 +5EP C05 C26 H5 107.552 1.50 +5EP C27 C26 H5 107.389 1.50 +5EP C27 C28 H6 109.644 2.81 +5EP C27 C28 H7 109.644 2.81 +5EP C27 C28 H8 109.644 2.81 +5EP H6 C28 H7 109.381 1.50 +5EP H6 C28 H8 109.381 1.50 +5EP H7 C28 H8 109.381 1.50 +5EP O01 C02 N03 123.728 1.50 +5EP O01 C02 C05 121.040 1.91 +5EP N03 C02 C05 115.232 1.50 +5EP O04 N03 C02 119.607 1.50 +5EP O04 N03 H9 117.948 3.00 +5EP C02 N03 H9 122.445 3.00 +5EP N03 O04 H10 108.689 1.73 +5EP C02 C05 N06 110.703 3.00 +5EP C02 C05 C26 111.184 2.18 +5EP C02 C05 H11 108.054 1.98 +5EP N06 C05 C26 111.208 2.57 +5EP N06 C05 H11 108.379 1.50 +5EP C26 C05 H11 107.876 3.00 +5EP C05 N06 C07 121.814 3.00 +5EP C05 N06 H12 118.408 3.00 +5EP C07 N06 H12 119.778 3.00 +5EP N06 C07 C09 116.715 1.52 +5EP N06 C07 O08 122.301 1.57 +5EP C09 C07 O08 120.984 1.50 +5EP C10 C09 C07 120.492 3.00 +5EP C10 C09 C25 119.016 1.50 +5EP C07 C09 C25 120.492 3.00 +5EP C10 C11 C12 120.682 1.50 +5EP C10 C11 H13 119.614 1.50 +5EP C12 C11 H13 119.703 1.50 +5EP C11 C12 C13 120.702 1.50 +5EP C11 C12 C24 118.596 1.50 +5EP C13 C12 C24 120.702 1.50 +5EP C15 C14 C13 180.000 3.00 +5EP C17 C16 C15 180.000 3.00 +5EP C19 C18 C17 121.050 1.50 +5EP C19 C18 H14 119.309 1.50 +5EP C17 C18 H14 119.642 1.50 +5EP C20 C19 C18 120.510 1.50 +5EP C20 C19 H15 119.478 1.50 +5EP C18 C19 H15 120.012 1.50 +5EP C20 N23 H16 119.681 3.00 +5EP C20 N23 H17 119.681 3.00 +5EP H16 N23 H17 120.637 3.00 +5EP C09 C25 C24 120.512 1.50 +5EP C09 C25 H18 119.837 1.50 +5EP C24 C25 H18 119.651 1.50 +5EP C26 C27 C28 114.066 1.50 +5EP C26 C27 H19 108.686 1.50 +5EP C26 C27 H20 108.686 1.50 +5EP C28 C27 H19 108.722 1.50 +5EP C28 C27 H20 108.722 1.50 +5EP H19 C27 H20 107.774 1.50 +5EP C26 C29 H21 109.633 1.50 +5EP C26 C29 H22 109.633 1.50 +5EP C26 C29 H23 109.633 1.50 +5EP H21 C29 H22 109.390 1.50 +5EP H21 C29 H23 109.390 1.50 +5EP H22 C29 H23 109.390 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -239,33 +298,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5EP const_47 C07 C09 C10 C11 180.000 10.0 2 -5EP const_sp2_sp2_1 C09 C10 C11 C12 0.000 5.0 2 -5EP sp2_sp2_7 O01 C02 N03 O04 0.000 5.0 2 -5EP sp2_sp3_3 O01 C02 C05 N06 0.000 10.0 6 -5EP sp2_sp3_9 C07 N06 C05 C02 0.000 10.0 6 -5EP sp2_sp2_11 O08 C07 N06 C05 0.000 5.0 2 -5EP sp2_sp2_13 N06 C07 C09 C10 180.000 5.0 2 -5EP const_19 C07 C09 C25 C24 180.000 10.0 2 -5EP const_sp2_sp2_6 C10 C11 C12 C13 180.000 5.0 2 -5EP other_tor_6 C14 C13 C12 C11 90.000 10.0 1 -5EP other_tor_5 C12 C13 C14 C15 180.000 10.0 1 -5EP const_25 C17 C18 C19 C20 0.000 10.0 2 -5EP other_tor_4 C13 C14 C15 C16 180.000 10.0 1 -5EP other_tor_3 C14 C15 C16 C17 180.000 10.0 1 -5EP other_tor_1 C15 C16 C17 C18 90.000 10.0 1 -5EP const_23 C16 C17 C18 C19 180.000 10.0 2 -5EP const_43 C16 C17 C22 C21 180.000 10.0 2 -5EP const_30 C18 C19 C20 N23 180.000 10.0 2 -5EP sp2_sp2_1 C19 C20 N23 H16 180.000 5.0 2 -5EP const_35 N23 C20 C21 C22 180.000 10.0 2 -5EP const_37 C20 C21 C22 C17 0.000 10.0 2 -5EP const_11 C13 C12 C24 C25 180.000 10.0 2 -5EP const_13 C12 C24 C25 C09 0.000 10.0 2 -5EP sp3_sp3_10 C02 C05 C26 C29 180.000 10.0 3 -5EP sp3_sp3_19 C29 C26 C27 C28 180.000 10.0 3 -5EP sp3_sp3_1 C05 C26 C29 H21 180.000 10.0 3 -5EP sp3_sp3_28 C26 C27 C28 H6 180.000 10.0 3 +5EP const_0 C07 C09 C10 C11 180.000 0.0 1 +5EP const_1 C09 C10 C11 C12 0.000 0.0 1 +5EP sp2_sp2_1 O01 C02 N03 O04 0.000 5.0 2 +5EP sp2_sp3_1 O01 C02 C05 N06 0.000 20.0 6 +5EP sp2_sp3_2 C07 N06 C05 C02 0.000 20.0 6 +5EP sp2_sp2_2 O08 C07 N06 C05 0.000 5.0 2 +5EP sp2_sp2_3 N06 C07 C09 C10 180.000 5.0 2 +5EP const_2 C07 C09 C25 C24 180.000 0.0 1 +5EP const_3 C10 C11 C12 C13 180.000 0.0 1 +5EP const_4 C17 C18 C19 C20 0.000 0.0 1 +5EP const_5 C16 C17 C18 C19 180.000 0.0 1 +5EP const_6 C16 C17 C22 C21 180.000 0.0 1 +5EP const_7 C18 C19 C20 N23 180.000 0.0 1 +5EP sp2_sp2_4 C19 C20 N23 H16 180.000 5.0 2 +5EP const_8 N23 C20 C21 C22 180.000 0.0 1 +5EP const_9 C20 C21 C22 C17 0.000 0.0 1 +5EP const_10 C13 C12 C24 C25 180.000 0.0 1 +5EP const_11 C12 C24 C25 C09 0.000 0.0 1 +5EP sp3_sp3_1 C02 C05 C26 C29 180.000 10.0 3 +5EP sp3_sp3_2 C29 C26 C27 C28 180.000 10.0 3 +5EP sp3_sp3_3 C05 C26 C29 H21 180.000 10.0 3 +5EP sp3_sp3_4 C26 C27 C28 H6 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -274,76 +329,97 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -5EP chir_1 C26 C05 C27 C29 positive -5EP chir_2 C05 N06 C02 C26 positive +5EP chir_1 C26 C05 C27 C29 positive +5EP chir_2 C05 N06 C02 C26 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5EP plan-1 C07 0.020 -5EP plan-1 C09 0.020 -5EP plan-1 C10 0.020 -5EP plan-1 C11 0.020 -5EP plan-1 C12 0.020 -5EP plan-1 C13 0.020 -5EP plan-1 C24 0.020 -5EP plan-1 C25 0.020 -5EP plan-1 H1 0.020 -5EP plan-1 H13 0.020 -5EP plan-1 H18 0.020 -5EP plan-1 H4 0.020 -5EP plan-2 C16 0.020 -5EP plan-2 C17 0.020 -5EP plan-2 C18 0.020 -5EP plan-2 C19 0.020 -5EP plan-2 C20 0.020 -5EP plan-2 C21 0.020 -5EP plan-2 C22 0.020 -5EP plan-2 H14 0.020 -5EP plan-2 H15 0.020 -5EP plan-2 H2 0.020 -5EP plan-2 H3 0.020 -5EP plan-2 N23 0.020 -5EP plan-3 C02 0.020 -5EP plan-3 C05 0.020 -5EP plan-3 N03 0.020 -5EP plan-3 O01 0.020 -5EP plan-4 C02 0.020 -5EP plan-4 H9 0.020 -5EP plan-4 N03 0.020 -5EP plan-4 O04 0.020 -5EP plan-5 C05 0.020 -5EP plan-5 C07 0.020 -5EP plan-5 H12 0.020 -5EP plan-5 N06 0.020 -5EP plan-6 C07 0.020 -5EP plan-6 C09 0.020 -5EP plan-6 N06 0.020 -5EP plan-6 O08 0.020 -5EP plan-7 C20 0.020 -5EP plan-7 H16 0.020 -5EP plan-7 H17 0.020 -5EP plan-7 N23 0.020 +5EP plan-1 C07 0.020 +5EP plan-1 C09 0.020 +5EP plan-1 C10 0.020 +5EP plan-1 C11 0.020 +5EP plan-1 C12 0.020 +5EP plan-1 C13 0.020 +5EP plan-1 C24 0.020 +5EP plan-1 C25 0.020 +5EP plan-1 H1 0.020 +5EP plan-1 H13 0.020 +5EP plan-1 H18 0.020 +5EP plan-1 H4 0.020 +5EP plan-2 C16 0.020 +5EP plan-2 C17 0.020 +5EP plan-2 C18 0.020 +5EP plan-2 C19 0.020 +5EP plan-2 C20 0.020 +5EP plan-2 C21 0.020 +5EP plan-2 C22 0.020 +5EP plan-2 H14 0.020 +5EP plan-2 H15 0.020 +5EP plan-2 H2 0.020 +5EP plan-2 H3 0.020 +5EP plan-2 N23 0.020 +5EP plan-3 C02 0.020 +5EP plan-3 C05 0.020 +5EP plan-3 N03 0.020 +5EP plan-3 O01 0.020 +5EP plan-4 C02 0.020 +5EP plan-4 H9 0.020 +5EP plan-4 N03 0.020 +5EP plan-4 O04 0.020 +5EP plan-5 C05 0.020 +5EP plan-5 C07 0.020 +5EP plan-5 H12 0.020 +5EP plan-5 N06 0.020 +5EP plan-6 C07 0.020 +5EP plan-6 C09 0.020 +5EP plan-6 N06 0.020 +5EP plan-6 O08 0.020 +5EP plan-7 C20 0.020 +5EP plan-7 H16 0.020 +5EP plan-7 H17 0.020 +5EP plan-7 N23 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5EP ring-1 C10 YES +5EP ring-1 C24 YES +5EP ring-1 C09 YES +5EP ring-1 C11 YES +5EP ring-1 C12 YES +5EP ring-1 C25 YES +5EP ring-2 C17 YES +5EP ring-2 C20 YES +5EP ring-2 C21 YES +5EP ring-2 C22 YES +5EP ring-2 C18 YES +5EP ring-2 C19 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5EP SMILES ACDLabs 12.01 c2c(C(NC(C(CC)C)C(=O)NO)=O)ccc(C#CC#Cc1ccc(cc1)N)c2 -5EP InChI InChI 1.03 InChI=1S/C23H23N3O3/c1-3-16(2)21(23(28)26-29)25-22(27)19-12-8-17(9-13-19)6-4-5-7-18-10-14-20(24)15-11-18/h8-16,21,29H,3,24H2,1-2H3,(H,25,27)(H,26,28)/t16-,21-/m0/s1 -5EP InChIKey InChI 1.03 VXAKHKNOBREFCR-KKSFZXQISA-N -5EP SMILES_CANONICAL CACTVS 3.385 CC[C@H](C)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO -5EP SMILES CACTVS 3.385 CC[CH](C)[CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO -5EP SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 CC[C@H](C)[C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N -5EP SMILES "OpenEye OEToolkits" 1.9.2 CCC(C)C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N +5EP SMILES ACDLabs 12.01 "c2c(C(NC(C(CC)C)C(=O)NO)=O)ccc(C#CC#Cc1ccc(cc1)N)c2" +5EP InChI InChI 1.03 "InChI=1S/C23H23N3O3/c1-3-16(2)21(23(28)26-29)25-22(27)19-12-8-17(9-13-19)6-4-5-7-18-10-14-20(24)15-11-18/h8-16,21,29H,3,24H2,1-2H3,(H,25,27)(H,26,28)/t16-,21-/m0/s1" +5EP InChIKey InChI 1.03 VXAKHKNOBREFCR-KKSFZXQISA-N +5EP SMILES_CANONICAL CACTVS 3.385 "CC[C@H](C)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO" +5EP SMILES CACTVS 3.385 "CC[CH](C)[CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO" +5EP SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC[C@H](C)[C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N" +5EP SMILES "OpenEye OEToolkits" 1.9.2 "CCC(C)C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5EP acedrg 243 "dictionary generator" -5EP acedrg_database 11 "data source" -5EP rdkit 2017.03.2 "Chemoinformatics tool" -5EP refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5EP acedrg 326 "dictionary generator" +5EP acedrg_database 12 "data source" +5EP rdkit 2023.03.3 "Chemoinformatics tool" +5EP servalcat 0.4.120 'optimization tool' diff --git a/5/5FB.cif b/5/5FB.cif index 84a350601..7c6cbeb66 100644 --- a/5/5FB.cif +++ b/5/5FB.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,115 +7,164 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5FB 5FB 4-(4-{[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl}-2-methoxyphenoxy)-3-(trifluoromethyl)benzonitrile NON-POLYMER 42 29 . -# +5FB 5FB "4-(4-{[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl}-2-methoxyphenoxy)-3-(trifluoromethyl)benzonitrile" NON-POLYMER 42 29 . + data_comp_5FB -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5FB C15 C CR16 0 35.829 -2.549 35.852 -5FB C20 C CR16 0 34.826 1.626 37.287 -5FB C21 C CR6 0 35.785 2.570 36.945 -5FB C22 C CSP 0 35.405 3.928 36.692 -5FB C24 C CR16 0 37.120 2.196 36.850 -5FB C26 C CT 0 38.953 0.453 36.998 -5FB C01 C CH3 0 37.519 -4.512 39.749 -5FB O02 O O2 0 36.665 -3.485 39.249 -5FB C03 C CR6 0 36.168 -3.620 37.977 -5FB C04 C CR16 0 35.553 -4.769 37.492 -5FB C05 C CR6 0 35.070 -4.829 36.180 -5FB C06 C CH2 0 34.400 -6.090 35.653 -5FB C07 C CH1 0 35.158 -6.766 34.553 -5FB S08 S S2 0 36.711 -7.456 35.114 -5FB C09 C CR5 0 36.232 -9.093 34.957 -5FB O10 O O 0 36.949 -10.045 35.152 -5FB N11 N NR5 0 34.908 -9.135 34.613 -5FB C12 C CR5 0 34.421 -7.985 34.035 -5FB O13 O O 0 33.521 -7.925 33.218 -5FB C14 C CR16 0 35.215 -3.707 35.377 -5FB C16 C CR6 0 36.300 -2.495 37.146 -5FB O17 O O2 0 36.925 -1.370 37.681 -5FB C18 C CR6 0 36.539 -0.050 37.430 -5FB C19 C CR16 0 35.207 0.320 37.532 -5FB N23 N NSP 0 35.098 5.026 36.527 -5FB C25 C CR6 0 37.519 0.884 37.094 -5FB F27 F F 0 39.187 -0.320 35.942 -5FB F28 F F 0 39.348 -0.254 38.052 -5FB F29 F F 0 39.815 1.461 36.903 -5FB H15 H H 0 35.917 -1.799 35.285 -5FB H20 H H 0 33.919 1.868 37.355 -5FB H24 H H 0 37.766 2.844 36.617 -5FB H01 H H 0 38.176 -4.750 39.073 -5FB H01A H H 0 36.987 -5.293 39.973 -5FB H01B H H 0 37.976 -4.192 40.544 -5FB H04 H H 0 35.463 -5.523 38.055 -5FB H06 H H 0 33.510 -5.862 35.316 -5FB H06A H H 0 34.292 -6.728 36.387 -5FB H07 H H 0 35.317 -6.115 33.824 -5FB HN11 H H 0 34.419 -9.848 34.756 -5FB H14 H H 0 34.895 -3.729 34.490 -5FB H19 H H 0 34.556 -0.320 37.763 +5FB C15 C15 C CR16 0 35.412 -2.552 35.884 +5FB C20 C20 C CR16 0 34.859 1.789 36.985 +5FB C21 C21 C CR6 0 35.873 2.731 36.976 +5FB C22 C22 C CSP 0 35.563 4.128 36.818 +5FB C24 C24 C CR16 0 37.193 2.327 37.118 +5FB C26 C26 C CT 0 38.918 0.474 37.431 +5FB C01 C01 C CH3 0 37.688 -4.476 39.734 +5FB O02 O02 O O 0 37.326 -3.420 38.833 +5FB C03 C03 C CR6 0 36.494 -3.634 37.755 +5FB C04 C04 C CR16 0 35.902 -4.834 37.356 +5FB C05 C05 C CR6 0 35.075 -4.911 36.232 +5FB C06 C06 C CH2 0 34.437 -6.236 35.814 +5FB C07 C07 C CH1 0 35.157 -6.921 34.651 +5FB S08 S08 S S2 0 36.771 -7.594 35.108 +5FB C09 C09 C CR5 0 36.233 -9.246 34.812 +5FB O10 O10 O O 0 36.923 -10.219 35.025 +5FB N11 N11 N NH1 0 34.975 -9.280 34.294 +5FB C12 C12 C CR5 0 34.332 -8.098 34.113 +5FB O13 O13 O O 0 33.235 -7.978 33.600 +5FB C14 C14 C CR16 0 34.839 -3.757 35.510 +5FB C16 C16 C CR6 0 36.240 -2.494 36.984 +5FB O17 O17 O O 0 36.847 -1.318 37.444 +5FB C18 C18 C CR6 0 36.481 0.044 37.243 +5FB C19 C19 C CR16 0 35.166 0.456 37.148 +5FB N23 N23 N NSP 0 35.313 5.236 36.690 +5FB C25 C25 C CR6 0 37.513 0.982 37.292 +5FB F27 F27 F F 0 39.307 -0.249 36.395 +5FB F28 F28 F F 0 39.081 -0.303 38.488 +5FB F29 F29 F F 0 39.830 1.427 37.563 +5FB H15 H15 H H 0 35.249 -1.779 35.372 +5FB H20 H20 H H 0 33.960 2.053 36.890 +5FB H24 H24 H H 0 37.882 2.973 37.112 +5FB H01 H01 H H 0 36.888 -4.838 40.149 +5FB H01A H01A H H 0 38.277 -4.124 40.421 +5FB H01B H01B H H 0 38.147 -5.178 39.245 +5FB H04 H04 H H 0 36.060 -5.624 37.849 +5FB H06 H06 H H 0 33.505 -6.075 35.546 +5FB H06A H06A H H 0 34.436 -6.854 36.579 +5FB H07 H07 H H 0 35.266 -6.240 33.942 +5FB HN11 HN11 H H 0 34.594 -10.046 34.085 +5FB H14 H14 H H 0 34.285 -3.790 34.746 +5FB H19 H19 H H 0 34.469 -0.185 37.147 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5FB C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|O<2>} +5FB C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +5FB C21 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|H<1>} +5FB C22 C(C[6a]C[6a]2)(N) +5FB C24 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|O<2>} +5FB C26 C(C[6a]C[6a]2)(F)3 +5FB C01 C(OC[6a])(H)3 +5FB O02 O(C[6a]C[6a]2)(CH3) +5FB C03 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|H<1>} +5FB C04 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +5FB C05 C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,1|H<1>,1|O<2>} +5FB C06 C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(H)2 +5FB C07 C[5](C[5]N[5]O)(CC[6a]HH)(S[5]C[5])(H){1|H<1>,1|O<1>} +5FB S08 S[5](C[5]C[5]CH)(C[5]N[5]O){1|H<1>,1|O<1>} +5FB C09 C[5](N[5]C[5]H)(S[5]C[5])(O){1|C<4>,1|H<1>,1|O<1>} +5FB O10 O(C[5]N[5]S[5]) +5FB N11 N[5](C[5]C[5]O)(C[5]S[5]O)(H){1|C<4>,1|H<1>} +5FB C12 C[5](C[5]S[5]CH)(N[5]C[5]H)(O){1|O<1>} +5FB O13 O(C[5]C[5]N[5]) +5FB C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +5FB C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC[6a]){1|C<3>,2|H<1>} +5FB O17 O(C[6a]C[6a]2)2 +5FB C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC[6a]){1|C<3>,2|H<1>} +5FB C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|C<4>} +5FB N23 N(CC[6a]) +5FB C25 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CF3){1|C<2>,1|C<3>,1|H<1>} +5FB F27 F(CC[6a]FF) +5FB F28 F(CC[6a]FF) +5FB F29 F(CC[6a]FF) +5FB H15 H(C[6a]C[6a]2) +5FB H20 H(C[6a]C[6a]2) +5FB H24 H(C[6a]C[6a]2) +5FB H01 H(CHHO) +5FB H01A H(CHHO) +5FB H01B H(CHHO) +5FB H04 H(C[6a]C[6a]2) +5FB H06 H(CC[6a]C[5]H) +5FB H06A H(CC[6a]C[5]H) +5FB H07 H(C[5]C[5]S[5]C) +5FB HN11 H(N[5]C[5]2) +5FB H14 H(C[6a]C[6a]2) +5FB H19 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5FB C15 C14 DOUBLE y 1.391 0.0100 1.391 0.0100 -5FB C15 C16 SINGLE y 1.372 0.0100 1.372 0.0100 -5FB C20 C21 DOUBLE y 1.387 0.0100 1.387 0.0100 -5FB C20 C19 SINGLE y 1.379 0.0100 1.379 0.0100 -5FB C21 C24 SINGLE y 1.388 0.0100 1.388 0.0100 -5FB C21 C22 SINGLE n 1.433 0.0140 1.433 0.0140 -5FB C22 N23 TRIPLE n 1.149 0.0200 1.149 0.0200 -5FB C24 C25 DOUBLE y 1.385 0.0100 1.385 0.0100 -5FB C26 F27 SINGLE n 1.329 0.0183 1.329 0.0183 -5FB C26 F29 SINGLE n 1.329 0.0183 1.329 0.0183 -5FB C26 C25 SINGLE n 1.495 0.0102 1.495 0.0102 -5FB C26 F28 SINGLE n 1.329 0.0183 1.329 0.0183 -5FB C01 O02 SINGLE n 1.424 0.0117 1.424 0.0117 -5FB O02 C03 SINGLE n 1.369 0.0100 1.369 0.0100 -5FB C03 C16 DOUBLE y 1.398 0.0100 1.398 0.0100 -5FB C03 C04 SINGLE y 1.386 0.0100 1.386 0.0100 -5FB C04 C05 DOUBLE y 1.397 0.0100 1.397 0.0100 -5FB C05 C14 SINGLE y 1.385 0.0100 1.385 0.0100 -5FB C05 C06 SINGLE n 1.517 0.0200 1.517 0.0200 -5FB C06 C07 SINGLE n 1.495 0.0200 1.495 0.0200 -5FB C07 C12 SINGLE n 1.505 0.0200 1.505 0.0200 -5FB C07 S08 SINGLE n 1.817 0.0200 1.817 0.0200 -5FB S08 C09 SINGLE n 1.734 0.0200 1.734 0.0200 -5FB C09 N11 SINGLE n 1.358 0.0149 1.358 0.0149 -5FB C09 O10 DOUBLE n 1.208 0.0100 1.208 0.0100 -5FB N11 C12 SINGLE n 1.367 0.0102 1.367 0.0102 -5FB C12 O13 DOUBLE n 1.217 0.0149 1.217 0.0149 -5FB C16 O17 SINGLE n 1.389 0.0100 1.389 0.0100 -5FB O17 C18 SINGLE n 1.389 0.0131 1.389 0.0131 -5FB C18 C25 SINGLE y 1.385 0.0106 1.385 0.0106 -5FB C18 C19 DOUBLE y 1.379 0.0100 1.379 0.0100 -5FB C15 H15 SINGLE n 1.082 0.0130 0.944 0.0200 -5FB C20 H20 SINGLE n 1.082 0.0130 0.942 0.0184 -5FB C24 H24 SINGLE n 1.082 0.0130 0.944 0.0123 -5FB C01 H01 SINGLE n 1.089 0.0100 0.971 0.0157 -5FB C01 H01A SINGLE n 1.089 0.0100 0.971 0.0157 -5FB C01 H01B SINGLE n 1.089 0.0100 0.971 0.0157 -5FB C04 H04 SINGLE n 1.082 0.0130 0.945 0.0164 -5FB C06 H06 SINGLE n 1.089 0.0100 0.978 0.0147 -5FB C06 H06A SINGLE n 1.089 0.0100 0.978 0.0147 -5FB C07 H07 SINGLE n 1.089 0.0100 0.990 0.0163 -5FB N11 HN11 SINGLE n 1.016 0.0100 0.877 0.0200 -5FB C14 H14 SINGLE n 1.082 0.0130 0.943 0.0173 -5FB C19 H19 SINGLE n 1.082 0.0130 0.942 0.0170 +5FB C15 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 +5FB C15 C16 SINGLE y 1.373 0.0138 1.373 0.0138 +5FB C20 C21 DOUBLE y 1.389 0.0109 1.389 0.0109 +5FB C20 C19 SINGLE y 1.379 0.0100 1.379 0.0100 +5FB C21 C24 SINGLE y 1.389 0.0100 1.389 0.0100 +5FB C21 C22 SINGLE n 1.440 0.0100 1.440 0.0100 +5FB C22 N23 TRIPLE n 1.143 0.0104 1.143 0.0104 +5FB C24 C25 DOUBLE y 1.391 0.0100 1.391 0.0100 +5FB C26 F27 SINGLE n 1.323 0.0200 1.323 0.0200 +5FB C26 F29 SINGLE n 1.323 0.0200 1.323 0.0200 +5FB C26 C25 SINGLE n 1.492 0.0165 1.492 0.0165 +5FB C26 F28 SINGLE n 1.323 0.0200 1.323 0.0200 +5FB C01 O02 SINGLE n 1.424 0.0142 1.424 0.0142 +5FB O02 C03 SINGLE n 1.369 0.0100 1.369 0.0100 +5FB C03 C16 DOUBLE y 1.396 0.0100 1.396 0.0100 +5FB C03 C04 SINGLE y 1.386 0.0100 1.386 0.0100 +5FB C04 C05 DOUBLE y 1.397 0.0100 1.397 0.0100 +5FB C05 C14 SINGLE y 1.384 0.0100 1.384 0.0100 +5FB C05 C06 SINGLE n 1.520 0.0200 1.520 0.0200 +5FB C06 C07 SINGLE n 1.526 0.0132 1.526 0.0132 +5FB C07 C12 SINGLE n 1.530 0.0200 1.530 0.0200 +5FB C07 S08 SINGLE n 1.811 0.0100 1.811 0.0100 +5FB S08 C09 SINGLE n 1.766 0.0148 1.766 0.0148 +5FB C09 N11 SINGLE n 1.352 0.0200 1.352 0.0200 +5FB C09 O10 DOUBLE n 1.212 0.0109 1.212 0.0109 +5FB N11 C12 SINGLE n 1.355 0.0100 1.355 0.0100 +5FB C12 O13 DOUBLE n 1.216 0.0100 1.216 0.0100 +5FB C16 O17 SINGLE n 1.394 0.0100 1.394 0.0100 +5FB O17 C18 SINGLE n 1.400 0.0187 1.400 0.0187 +5FB C18 C25 SINGLE y 1.390 0.0130 1.390 0.0130 +5FB C18 C19 DOUBLE y 1.377 0.0101 1.377 0.0101 +5FB C15 H15 SINGLE n 1.085 0.0150 0.943 0.0178 +5FB C20 H20 SINGLE n 1.085 0.0150 0.942 0.0182 +5FB C24 H24 SINGLE n 1.085 0.0150 0.945 0.0132 +5FB C01 H01 SINGLE n 1.092 0.0100 0.971 0.0159 +5FB C01 H01A SINGLE n 1.092 0.0100 0.971 0.0159 +5FB C01 H01B SINGLE n 1.092 0.0100 0.971 0.0159 +5FB C04 H04 SINGLE n 1.085 0.0150 0.945 0.0144 +5FB C06 H06 SINGLE n 1.092 0.0100 0.983 0.0159 +5FB C06 H06A SINGLE n 1.092 0.0100 0.983 0.0159 +5FB C07 H07 SINGLE n 1.092 0.0100 0.989 0.0102 +5FB N11 HN11 SINGLE n 1.013 0.0120 0.881 0.0200 +5FB C14 H14 SINGLE n 1.085 0.0150 0.944 0.0143 +5FB C19 H19 SINGLE n 1.085 0.0150 0.949 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -124,79 +172,80 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5FB C14 C15 C16 119.900 1.50 -5FB C14 C15 H15 120.104 1.50 -5FB C16 C15 H15 119.997 1.50 -5FB C21 C20 C19 120.092 1.50 -5FB C21 C20 H20 120.345 1.50 -5FB C19 C20 H20 119.563 1.50 -5FB C20 C21 C24 120.340 1.50 -5FB C20 C21 C22 120.060 1.50 -5FB C24 C21 C22 119.600 1.50 -5FB C21 C22 N23 177.968 1.50 -5FB C21 C24 C25 121.068 1.50 -5FB C21 C24 H24 119.744 1.50 -5FB C25 C24 H24 119.188 1.50 -5FB F27 C26 F29 105.974 1.50 -5FB F27 C26 C25 113.162 1.50 -5FB F27 C26 F28 105.974 1.50 -5FB F29 C26 C25 113.162 1.50 -5FB F29 C26 F28 105.974 1.50 -5FB C25 C26 F28 113.162 1.50 -5FB O02 C01 H01 109.428 1.50 -5FB O02 C01 H01A 109.428 1.50 -5FB O02 C01 H01B 109.428 1.50 -5FB H01 C01 H01A 109.509 1.50 -5FB H01 C01 H01B 109.509 1.50 -5FB H01A C01 H01B 109.509 1.50 -5FB C01 O02 C03 117.276 1.50 -5FB O02 C03 C16 115.696 1.50 -5FB O02 C03 C04 124.726 1.50 -5FB C16 C03 C04 119.577 1.50 -5FB C03 C04 C05 120.851 1.50 -5FB C03 C04 H04 119.634 1.50 -5FB C05 C04 H04 119.515 1.50 -5FB C04 C05 C14 118.559 1.50 -5FB C04 C05 C06 120.627 1.50 -5FB C14 C05 C06 120.815 1.50 -5FB C05 C06 C07 113.431 1.50 -5FB C05 C06 H06 108.961 1.50 -5FB C05 C06 H06A 108.961 1.50 -5FB C07 C06 H06 108.213 1.62 -5FB C07 C06 H06A 108.213 1.62 -5FB H06 C06 H06A 108.109 1.53 -5FB C06 C07 C12 111.180 1.50 -5FB C06 C07 S08 110.879 2.38 -5FB C06 C07 H07 107.350 3.00 -5FB C12 C07 S08 106.151 1.69 -5FB C12 C07 H07 109.841 3.00 -5FB S08 C07 H07 109.925 1.50 -5FB C07 S08 C09 120.000 3.00 -5FB S08 C09 N11 110.778 2.60 -5FB S08 C09 O10 123.898 1.58 -5FB N11 C09 O10 125.324 1.50 -5FB C09 N11 C12 111.292 2.36 -5FB C09 N11 HN11 122.480 1.50 -5FB C12 N11 HN11 126.228 2.60 -5FB C07 C12 N11 109.334 1.71 -5FB C07 C12 O13 124.071 1.50 -5FB N11 C12 O13 126.595 1.50 -5FB C15 C14 C05 121.537 1.50 -5FB C15 C14 H14 119.151 1.50 -5FB C05 C14 H14 119.312 1.50 -5FB C15 C16 C03 119.577 1.50 -5FB C15 C16 O17 122.504 2.43 -5FB C03 C16 O17 117.919 2.02 -5FB C16 O17 C18 118.469 2.57 -5FB O17 C18 C25 118.691 1.60 -5FB O17 C18 C19 120.675 2.24 -5FB C25 C18 C19 120.634 1.50 -5FB C20 C19 C18 119.924 1.50 -5FB C20 C19 H19 120.017 1.50 -5FB C18 C19 H19 120.059 1.50 -5FB C24 C25 C26 122.172 1.50 -5FB C24 C25 C18 117.943 1.50 -5FB C26 C25 C18 119.886 2.37 +5FB C14 C15 C16 119.894 1.50 +5FB C14 C15 H15 120.064 1.50 +5FB C16 C15 H15 120.042 1.50 +5FB C21 C20 C19 120.129 1.50 +5FB C21 C20 H20 120.310 1.50 +5FB C19 C20 H20 119.561 1.50 +5FB C20 C21 C24 120.406 1.50 +5FB C20 C21 C22 120.035 1.50 +5FB C24 C21 C22 119.559 1.50 +5FB C21 C22 N23 180.000 3.00 +5FB C21 C24 C25 120.908 1.50 +5FB C21 C24 H24 119.860 1.50 +5FB C25 C24 H24 119.233 1.50 +5FB F27 C26 F29 105.767 3.00 +5FB F27 C26 C25 112.937 1.50 +5FB F27 C26 F28 105.767 3.00 +5FB F29 C26 C25 112.937 1.50 +5FB F29 C26 F28 105.767 3.00 +5FB C25 C26 F28 112.937 1.50 +5FB O02 C01 H01 109.437 1.50 +5FB O02 C01 H01A 109.437 1.50 +5FB O02 C01 H01B 109.437 1.50 +5FB H01 C01 H01A 109.501 1.55 +5FB H01 C01 H01B 109.501 1.55 +5FB H01A C01 H01B 109.501 1.55 +5FB C01 O02 C03 117.201 1.50 +5FB O02 C03 C16 116.568 1.50 +5FB O02 C03 C04 125.365 1.50 +5FB C16 C03 C04 118.067 1.50 +5FB C03 C04 C05 121.068 1.50 +5FB C03 C04 H04 119.622 1.50 +5FB C05 C04 H04 119.310 1.50 +5FB C04 C05 C14 118.580 1.50 +5FB C04 C05 C06 120.612 1.50 +5FB C14 C05 C06 120.808 1.50 +5FB C05 C06 C07 113.043 1.50 +5FB C05 C06 H06 109.008 1.50 +5FB C05 C06 H06A 109.008 1.50 +5FB C07 C06 H06 107.785 3.00 +5FB C07 C06 H06A 107.785 3.00 +5FB H06 C06 H06A 108.379 3.00 +5FB C06 C07 C12 110.442 1.58 +5FB C06 C07 S08 113.469 1.50 +5FB C06 C07 H07 106.418 3.00 +5FB C12 C07 S08 106.256 1.50 +5FB C12 C07 H07 110.060 3.00 +5FB S08 C07 H07 110.001 3.00 +5FB C07 S08 C09 92.556 1.50 +5FB S08 C09 N11 110.730 1.50 +5FB S08 C09 O10 123.875 1.50 +5FB N11 C09 O10 125.395 1.50 +5FB C09 N11 C12 111.525 3.00 +5FB C09 N11 HN11 122.659 1.90 +5FB C12 N11 HN11 125.816 3.00 +5FB C07 C12 N11 109.069 2.80 +5FB C07 C12 O13 124.798 1.50 +5FB N11 C12 O13 126.132 1.50 +5FB C15 C14 C05 121.414 1.50 +5FB C15 C14 H14 119.201 1.50 +5FB C05 C14 H14 119.385 1.50 +5FB C15 C16 C03 120.971 1.50 +5FB C15 C16 O17 121.520 3.00 +5FB C03 C16 O17 117.514 3.00 +5FB C16 O17 C18 118.073 3.00 +5FB O17 C18 C25 118.675 2.17 +5FB O17 C18 C19 120.770 3.00 +5FB C25 C18 C19 120.556 1.50 +5FB C20 C19 C18 119.909 1.50 +5FB C20 C19 H19 120.093 1.50 +5FB C18 C19 H19 119.998 1.50 +5FB C24 C25 C26 121.259 2.80 +5FB C24 C25 C18 118.093 1.50 +5FB C26 C25 C18 120.648 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -207,31 +256,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5FB const_sp2_sp2_1 C05 C14 C15 C16 0.000 5.0 2 -5FB const_42 C14 C15 C16 O17 180.000 10.0 2 -5FB sp2_sp3_14 C04 C05 C06 C07 -90.000 10.0 6 -5FB const_sp2_sp2_7 C06 C05 C14 C15 180.000 5.0 2 -5FB sp3_sp3_5 C05 C06 C07 C12 180.000 10.0 3 -5FB sp3_sp3_15 C06 C07 S08 C09 180.000 10.0 3 -5FB sp2_sp3_5 O13 C12 C07 C06 -60.000 10.0 6 -5FB sp2_sp2_10 O10 C09 S08 C07 180.000 5.0 2 -5FB sp2_sp2_7 O10 C09 N11 C12 180.000 5.0 2 -5FB sp2_sp2_3 O13 C12 N11 C09 180.000 5.0 2 -5FB const_22 C19 C20 C21 C22 180.000 10.0 2 -5FB const_45 C18 C19 C20 C21 0.000 10.0 2 -5FB sp2_sp2_13 C15 C16 O17 C18 180.000 5.0 2 -5FB sp2_sp2_15 C25 C18 O17 C16 180.000 5.0 2 -5FB const_39 O17 C18 C19 C20 180.000 10.0 2 -5FB const_36 O17 C18 C25 C26 0.000 10.0 2 -5FB other_tor_1 N23 C22 C21 C20 90.000 10.0 1 -5FB const_27 C22 C21 C24 C25 180.000 10.0 2 -5FB const_30 C21 C24 C25 C26 180.000 10.0 2 -5FB sp2_sp3_7 C24 C25 C26 F27 150.000 10.0 6 -5FB sp3_sp3_2 H01 C01 O02 C03 -60.000 10.0 3 -5FB sp2_sp2_11 C16 C03 O02 C01 180.000 5.0 2 -5FB const_20 O02 C03 C16 O17 0.000 10.0 2 -5FB const_15 O02 C03 C04 C05 180.000 10.0 2 -5FB const_10 C03 C04 C05 C06 180.000 10.0 2 +5FB const_0 C05 C14 C15 C16 0.000 0.0 1 +5FB const_1 C14 C15 C16 O17 180.000 0.0 1 +5FB sp2_sp3_1 C04 C05 C06 C07 -90.000 20.0 6 +5FB const_2 C06 C05 C14 C15 180.000 0.0 1 +5FB sp3_sp3_1 C05 C06 C07 C12 180.000 10.0 3 +5FB sp2_sp3_2 C06 C07 S08 C09 180.000 20.0 3 +5FB sp2_sp3_3 O13 C12 C07 C06 -60.000 20.0 6 +5FB sp2_sp2_1 O10 C09 S08 C07 180.000 5.0 1 +5FB sp2_sp2_2 O10 C09 N11 C12 180.000 5.0 1 +5FB sp2_sp2_3 O13 C12 N11 C09 180.000 5.0 1 +5FB const_3 C19 C20 C21 C22 180.000 0.0 1 +5FB const_4 C18 C19 C20 C21 0.000 0.0 1 +5FB sp2_sp2_4 C15 C16 O17 C18 180.000 5.0 2 +5FB sp2_sp2_5 C25 C18 O17 C16 180.000 5.0 2 +5FB const_5 O17 C18 C19 C20 180.000 0.0 1 +5FB const_6 O17 C18 C25 C26 0.000 0.0 1 +5FB const_7 C22 C21 C24 C25 180.000 0.0 1 +5FB const_8 C21 C24 C25 C26 180.000 0.0 1 +5FB sp2_sp3_4 C24 C25 C26 F27 150.000 20.0 6 +5FB sp2_sp3_5 H01 C01 O02 C03 -60.000 20.0 3 +5FB sp2_sp2_6 C16 C03 O02 C01 180.000 5.0 2 +5FB const_9 O02 C03 C16 O17 0.000 0.0 1 +5FB const_10 O02 C03 C04 C05 180.000 0.0 1 +5FB const_11 C03 C04 C05 C06 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -240,68 +289,94 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -5FB chir_1 C26 F27 F29 F28 both -5FB chir_2 C07 S08 C12 C06 negative +5FB chir_1 C07 S08 C12 C06 negative +5FB chir_2 C26 F27 F29 F28 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5FB plan-1 C03 0.020 -5FB plan-1 C04 0.020 -5FB plan-1 C05 0.020 -5FB plan-1 C06 0.020 -5FB plan-1 C14 0.020 -5FB plan-1 C15 0.020 -5FB plan-1 C16 0.020 -5FB plan-1 H04 0.020 -5FB plan-1 H14 0.020 -5FB plan-1 H15 0.020 -5FB plan-1 O02 0.020 -5FB plan-1 O17 0.020 -5FB plan-2 C18 0.020 -5FB plan-2 C19 0.020 -5FB plan-2 C20 0.020 -5FB plan-2 C21 0.020 -5FB plan-2 C22 0.020 -5FB plan-2 C24 0.020 -5FB plan-2 C25 0.020 -5FB plan-2 C26 0.020 -5FB plan-2 H19 0.020 -5FB plan-2 H20 0.020 -5FB plan-2 H24 0.020 -5FB plan-2 O17 0.020 -5FB plan-3 C09 0.020 -5FB plan-3 N11 0.020 -5FB plan-3 O10 0.020 -5FB plan-3 S08 0.020 -5FB plan-4 C09 0.020 -5FB plan-4 C12 0.020 -5FB plan-4 HN11 0.020 -5FB plan-4 N11 0.020 -5FB plan-5 C07 0.020 -5FB plan-5 C12 0.020 -5FB plan-5 N11 0.020 -5FB plan-5 O13 0.020 +5FB plan-1 C03 0.020 +5FB plan-1 C04 0.020 +5FB plan-1 C05 0.020 +5FB plan-1 C06 0.020 +5FB plan-1 C14 0.020 +5FB plan-1 C15 0.020 +5FB plan-1 C16 0.020 +5FB plan-1 H04 0.020 +5FB plan-1 H14 0.020 +5FB plan-1 H15 0.020 +5FB plan-1 O02 0.020 +5FB plan-1 O17 0.020 +5FB plan-2 C18 0.020 +5FB plan-2 C19 0.020 +5FB plan-2 C20 0.020 +5FB plan-2 C21 0.020 +5FB plan-2 C22 0.020 +5FB plan-2 C24 0.020 +5FB plan-2 C25 0.020 +5FB plan-2 C26 0.020 +5FB plan-2 H19 0.020 +5FB plan-2 H20 0.020 +5FB plan-2 H24 0.020 +5FB plan-2 O17 0.020 +5FB plan-3 C09 0.020 +5FB plan-3 N11 0.020 +5FB plan-3 O10 0.020 +5FB plan-3 S08 0.020 +5FB plan-4 C09 0.020 +5FB plan-4 C12 0.020 +5FB plan-4 HN11 0.020 +5FB plan-4 N11 0.020 +5FB plan-5 C07 0.020 +5FB plan-5 C12 0.020 +5FB plan-5 N11 0.020 +5FB plan-5 O13 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5FB ring-1 C15 YES +5FB ring-1 C03 YES +5FB ring-1 C04 YES +5FB ring-1 C05 YES +5FB ring-1 C14 YES +5FB ring-1 C16 YES +5FB ring-2 C07 NO +5FB ring-2 S08 NO +5FB ring-2 C09 NO +5FB ring-2 N11 NO +5FB ring-2 C12 NO +5FB ring-3 C20 YES +5FB ring-3 C21 YES +5FB ring-3 C24 YES +5FB ring-3 C18 YES +5FB ring-3 C19 YES +5FB ring-3 C25 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5FB SMILES ACDLabs 11.02 FC(F)(F)c3cc(C#N)ccc3Oc1c(OC)cc(cc1)CC2SC(=O)NC2=O -5FB SMILES_CANONICAL CACTVS 3.352 COc1cc(C[C@H]2SC(=O)NC2=O)ccc1Oc3ccc(cc3C(F)(F)F)C#N -5FB SMILES CACTVS 3.352 COc1cc(C[CH]2SC(=O)NC2=O)ccc1Oc3ccc(cc3C(F)(F)F)C#N -5FB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 COc1cc(ccc1Oc2ccc(cc2C(F)(F)F)C#N)C[C@@H]3C(=O)NC(=O)S3 -5FB SMILES "OpenEye OEToolkits" 1.7.0 COc1cc(ccc1Oc2ccc(cc2C(F)(F)F)C#N)CC3C(=O)NC(=O)S3 -5FB InChI InChI 1.03 InChI=1S/C19H13F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-7,16H,8H2,1H3,(H,24,25,26)/t16-/m1/s1 -5FB InChIKey InChI 1.03 IOTPZQVXYNGZSS-MRXNPFEDSA-N +5FB SMILES ACDLabs 11.02 "FC(F)(F)c3cc(C#N)ccc3Oc1c(OC)cc(cc1)CC2SC(=O)NC2=O" +5FB SMILES_CANONICAL CACTVS 3.352 "COc1cc(C[C@H]2SC(=O)NC2=O)ccc1Oc3ccc(cc3C(F)(F)F)C#N" +5FB SMILES CACTVS 3.352 "COc1cc(C[CH]2SC(=O)NC2=O)ccc1Oc3ccc(cc3C(F)(F)F)C#N" +5FB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1cc(ccc1Oc2ccc(cc2C(F)(F)F)C#N)C[C@@H]3C(=O)NC(=O)S3" +5FB SMILES "OpenEye OEToolkits" 1.7.0 "COc1cc(ccc1Oc2ccc(cc2C(F)(F)F)C#N)CC3C(=O)NC(=O)S3" +5FB InChI InChI 1.03 "InChI=1S/C19H13F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-7,16H,8H2,1H3,(H,24,25,26)/t16-/m1/s1" +5FB InChIKey InChI 1.03 IOTPZQVXYNGZSS-MRXNPFEDSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5FB acedrg 243 "dictionary generator" -5FB acedrg_database 11 "data source" -5FB rdkit 2017.03.2 "Chemoinformatics tool" -5FB refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5FB acedrg 326 "dictionary generator" +5FB acedrg_database 12 "data source" +5FB rdkit 2023.03.3 "Chemoinformatics tool" +5FB servalcat 0.4.120 'optimization tool' diff --git a/5/5JO.cif b/5/5JO.cif index db2595b10..3f74a9dbc 100644 --- a/5/5JO.cif +++ b/5/5JO.cif @@ -13,105 +13,151 @@ data_comp_5JO loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5JO "O5'" O O2 0 10.265 20.781 -9.248 -5JO "C5'" C CH2 0 9.114 21.663 -9.291 -5JO "C4'" C CH1 0 8.084 21.210 -8.284 -5JO "O4'" O O2 0 7.724 19.829 -8.541 -5JO "C3'" C CH1 0 8.515 21.220 -6.813 -5JO "O3'" O OH1 0 8.400 22.522 -6.252 -5JO "C2'" C CH1 0 7.535 20.213 -6.206 -5JO "O2'" O O2 0 6.263 20.793 -5.921 -5JO "C1'" C CH1 0 7.416 19.177 -7.327 -5JO N9 N NR5 0 8.314 18.040 -7.136 -5JO C8 C CR15 0 9.445 17.722 -7.850 -5JO N7 N NRD5 0 10.038 16.631 -7.434 -5JO C5 C CR56 0 9.253 16.195 -6.378 -5JO C6 C CR6 0 9.353 15.083 -5.514 -5JO N6 N NH2 0 10.325 14.178 -5.587 -5JO N1 N NRD6 0 8.399 14.938 -4.558 -5JO C2 C CR16 0 7.420 15.855 -4.489 -5JO N3 N NRD6 0 7.227 16.936 -5.246 -5JO C4 C CR56 0 8.186 17.055 -6.185 -5JO P P P 0 11.588 21.189 -10.077 -5JO OP1 O O 0 12.087 22.478 -9.451 -5JO OP2 O OP -1 12.557 20.035 -9.902 -5JO "C6'" C CH2 0 5.460 20.094 -4.980 -5JO "C7'" C CSP 0 4.142 20.712 -4.843 -5JO "C8'" C CSP 0 3.074 21.178 -4.718 -5JO OP3 O OP -1 11.137 21.367 -11.514 -5JO H1 H H 0 8.718 21.652 -10.197 -5JO H2 H H 0 9.394 22.589 -9.084 -5JO H3 H H 0 7.286 21.770 -8.390 -5JO H4 H H 0 9.444 20.887 -6.718 -5JO H5 H H 0 8.604 22.483 -5.428 -5JO H6 H H 0 7.925 19.821 -5.386 -5JO H7 H H 0 6.488 18.850 -7.361 -5JO H8 H H 0 9.765 18.236 -8.570 -5JO H9 H H 0 10.133 13.326 -5.504 -5JO H10 H H 0 11.152 14.438 -5.717 -5JO H11 H H 0 6.779 15.714 -3.810 -5JO H14 H H 0 5.916 20.092 -4.107 -5JO H15 H H 0 5.357 19.160 -5.275 -5JO H16 H H 0 2.193 21.520 -4.604 +5JO "O5'" O1 O O2 0 10.266 20.930 -9.432 +5JO "C5'" C1 C CH2 0 9.028 21.673 -9.516 +5JO "C4'" C2 C CH1 0 8.031 21.153 -8.504 +5JO "O4'" O2 O O2 0 7.921 19.720 -8.628 +5JO "C3'" C3 C CH1 0 8.378 21.376 -7.027 +5JO "O3'" O3 O OH1 0 8.002 22.695 -6.646 +5JO "C2'" C4 C CH1 0 7.582 20.271 -6.321 +5JO "O2'" O4 O O2 0 6.263 20.689 -5.945 +5JO "C1'" C5 C CH1 0 7.511 19.165 -7.380 +5JO N9 N1 N NH0 0 8.369 18.023 -7.056 +5JO C8 C6 C CR15 0 9.687 17.823 -7.380 +5JO N7 N2 N N20 0 10.174 16.690 -6.934 +5JO C5 C7 C CR56 0 9.106 16.107 -6.266 +5JO C6 C8 C CR6 0 8.984 14.889 -5.570 +5JO N6 N3 N NH2 0 9.979 14.013 -5.427 +5JO N1 N4 N N20 0 7.778 14.607 -5.017 +5JO C2 C9 C CR16 0 6.784 15.490 -5.163 +5JO N3 N5 N N20 0 6.785 16.660 -5.794 +5JO C4 C10 C CR56 0 7.989 16.918 -6.333 +5JO P P1 P P 0 11.554 21.317 -10.339 +5JO OP1 O5 O O 0 11.937 22.743 -9.968 +5JO OP2 O6 O OP -1 12.633 20.315 -9.962 +5JO "C6'" C11 C CH2 0 5.896 20.559 -4.571 +5JO "C7'" C12 C CSP 0 4.529 21.035 -4.345 +5JO "C8'" C13 C CSP 0 3.431 21.418 -4.163 +5JO OP3 OP3 O OP -1 11.123 21.184 -11.793 +5JO H1 H1 H H 0 8.648 21.582 -10.427 +5JO H2 H2 H H 0 9.202 22.635 -9.348 +5JO H3 H3 H H 0 7.150 21.567 -8.705 +5JO H4 H4 H H 0 9.347 21.238 -6.861 +5JO H5 H5 H H 0 8.284 22.871 -5.873 +5JO H6 H6 H H 0 8.106 19.966 -5.536 +5JO H7 H7 H H 0 6.549 18.846 -7.465 +5JO H8 H8 H H 0 10.191 18.441 -7.881 +5JO H9 H9 H H 0 9.851 13.264 -4.982 +5JO H10 H10 H H 0 10.768 14.184 -5.780 +5JO H11 H11 H H 0 5.963 15.247 -4.760 +5JO H14 H14 H H 0 6.517 21.079 -4.016 +5JO H15 H15 H H 0 5.959 19.615 -4.304 +5JO H16 H16 H H 0 2.542 21.728 -4.016 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5JO "O5'" O(CC[5]HH)(PO3) +5JO "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +5JO "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +5JO "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +5JO "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +5JO "O3'" O(C[5]C[5]2H)(H) +5JO "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OC)(H){1|C<4>,1|H<1>,2|C<3>} +5JO "O2'" O(C[5]C[5]2H)(CCHH) +5JO "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +5JO N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +5JO C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +5JO N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +5JO C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +5JO C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +5JO N6 N(C[6a]C[5a,6a]N[6a])(H)2 +5JO N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +5JO C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +5JO N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +5JO C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +5JO P P(OC)(O)3 +5JO OP1 O(PO3) +5JO OP2 O(PO3) +5JO "C6'" C(OC[5])(CC)(H)2 +5JO "C7'" C(CHHO)(CH) +5JO "C8'" C(CC)(H) +5JO OP3 O(PO3) +5JO H1 H(CC[5]HO) +5JO H2 H(CC[5]HO) +5JO H3 H(C[5]C[5]O[5]C) +5JO H4 H(C[5]C[5]2O) +5JO H5 H(OC[5]) +5JO H6 H(C[5]C[5]2O) +5JO H7 H(C[5]N[5a]C[5]O[5]) +5JO H8 H(C[5a]N[5a]2) +5JO H9 H(NC[6a]H) +5JO H10 H(NC[6a]H) +5JO H11 H(C[6a]N[6a]2) +5JO H14 H(CCHO) +5JO H15 H(CCHO) +5JO H16 H(CC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5JO P OP1 DOUBLE n 1.517 0.0192 1.517 0.0192 -5JO P OP2 SINGLE n 1.517 0.0192 1.517 0.0192 -5JO "O5'" P SINGLE n 1.614 0.0178 1.614 0.0178 -5JO "O5'" "C5'" SINGLE n 1.450 0.0166 1.450 0.0166 +5JO P OP1 DOUBLE n 1.521 0.0200 1.521 0.0200 +5JO P OP2 SINGLE n 1.521 0.0200 1.521 0.0200 +5JO "O5'" P SINGLE n 1.621 0.0100 1.621 0.0100 +5JO "O5'" "C5'" SINGLE n 1.444 0.0118 1.444 0.0118 5JO "C5'" "C4'" SINGLE n 1.509 0.0100 1.509 0.0100 -5JO "C4'" "O4'" SINGLE n 1.451 0.0100 1.451 0.0100 -5JO "O4'" "C1'" SINGLE n 1.409 0.0100 1.409 0.0100 -5JO "C4'" "C3'" SINGLE n 1.535 0.0100 1.535 0.0100 -5JO C8 N7 DOUBLE y 1.310 0.0100 1.310 0.0100 -5JO N9 C8 SINGLE y 1.372 0.0100 1.372 0.0100 -5JO "C1'" N9 SINGLE n 1.458 0.0100 1.458 0.0100 -5JO "C2'" "C1'" SINGLE n 1.527 0.0100 1.527 0.0100 +5JO "C4'" "O4'" SINGLE n 1.444 0.0100 1.444 0.0100 +5JO "O4'" "C1'" SINGLE n 1.423 0.0100 1.423 0.0100 +5JO "C4'" "C3'" SINGLE n 1.532 0.0100 1.532 0.0100 +5JO C8 N7 DOUBLE y 1.311 0.0100 1.311 0.0100 +5JO N9 C8 SINGLE y 1.371 0.0100 1.371 0.0100 +5JO "C1'" N9 SINGLE n 1.462 0.0102 1.462 0.0102 +5JO "C2'" "C1'" SINGLE n 1.524 0.0126 1.524 0.0126 5JO N7 C5 SINGLE y 1.388 0.0100 1.388 0.0100 5JO N9 C4 SINGLE y 1.374 0.0101 1.374 0.0101 5JO "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 -5JO "C3'" "C2'" SINGLE n 1.530 0.0134 1.530 0.0134 -5JO C5 C4 DOUBLE y 1.381 0.0100 1.381 0.0100 -5JO C5 C6 SINGLE y 1.408 0.0100 1.408 0.0100 -5JO N3 C4 SINGLE y 1.343 0.0100 1.343 0.0100 -5JO "C2'" "O2'" SINGLE n 1.425 0.0114 1.425 0.0114 -5JO "O2'" "C6'" SINGLE n 1.420 0.0100 1.420 0.0100 -5JO C6 N6 SINGLE n 1.330 0.0100 1.330 0.0100 -5JO C6 N1 DOUBLE y 1.354 0.0100 1.354 0.0100 -5JO C2 N3 DOUBLE y 1.330 0.0100 1.330 0.0100 -5JO "C6'" "C7'" SINGLE n 1.462 0.0100 1.462 0.0100 -5JO N1 C2 SINGLE y 1.339 0.0100 1.339 0.0100 -5JO "C7'" "C8'" TRIPLE n 1.171 0.0134 1.171 0.0134 -5JO P OP3 SINGLE n 1.517 0.0192 1.517 0.0192 -5JO "C5'" H1 SINGLE n 1.089 0.0100 0.989 0.0200 -5JO "C5'" H2 SINGLE n 1.089 0.0100 0.989 0.0200 -5JO "C4'" H3 SINGLE n 1.089 0.0100 0.981 0.0200 -5JO "C3'" H4 SINGLE n 1.089 0.0100 0.992 0.0200 -5JO "O3'" H5 SINGLE n 0.970 0.0120 0.849 0.0200 -5JO "C2'" H6 SINGLE n 1.089 0.0100 0.988 0.0200 -5JO "C1'" H7 SINGLE n 1.089 0.0100 0.984 0.0200 -5JO C8 H8 SINGLE n 1.082 0.0130 0.942 0.0170 -5JO N6 H9 SINGLE n 1.016 0.0100 0.877 0.0200 -5JO N6 H10 SINGLE n 1.016 0.0100 0.877 0.0200 -5JO C2 H11 SINGLE n 1.082 0.0130 0.945 0.0200 -5JO "C6'" H14 SINGLE n 1.089 0.0100 0.985 0.0100 -5JO "C6'" H15 SINGLE n 1.089 0.0100 0.985 0.0100 -5JO "C8'" H16 SINGLE n 1.048 0.0100 0.950 0.0200 +5JO "C3'" "C2'" SINGLE n 1.529 0.0100 1.529 0.0100 +5JO C5 C4 DOUBLE y 1.382 0.0100 1.382 0.0100 +5JO C5 C6 SINGLE y 1.407 0.0100 1.407 0.0100 +5JO N3 C4 SINGLE y 1.344 0.0100 1.344 0.0100 +5JO "C2'" "O2'" SINGLE n 1.417 0.0152 1.417 0.0152 +5JO "O2'" "C6'" SINGLE n 1.421 0.0111 1.421 0.0111 +5JO C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +5JO C6 N1 DOUBLE y 1.355 0.0106 1.355 0.0106 +5JO C2 N3 DOUBLE y 1.329 0.0100 1.329 0.0100 +5JO "C6'" "C7'" SINGLE n 1.465 0.0100 1.465 0.0100 +5JO N1 C2 SINGLE y 1.338 0.0100 1.338 0.0100 +5JO "C7'" "C8'" TRIPLE n 1.177 0.0139 1.177 0.0139 +5JO P OP3 SINGLE n 1.521 0.0200 1.521 0.0200 +5JO "C5'" H1 SINGLE n 1.092 0.0100 0.991 0.0200 +5JO "C5'" H2 SINGLE n 1.092 0.0100 0.991 0.0200 +5JO "C4'" H3 SINGLE n 1.092 0.0100 0.990 0.0200 +5JO "C3'" H4 SINGLE n 1.092 0.0100 0.991 0.0200 +5JO "O3'" H5 SINGLE n 0.972 0.0180 0.839 0.0200 +5JO "C2'" H6 SINGLE n 1.092 0.0100 0.990 0.0134 +5JO "C1'" H7 SINGLE n 1.092 0.0100 1.016 0.0200 +5JO C8 H8 SINGLE n 1.085 0.0150 0.942 0.0168 +5JO N6 H9 SINGLE n 1.013 0.0120 0.880 0.0200 +5JO N6 H10 SINGLE n 1.013 0.0120 0.880 0.0200 +5JO C2 H11 SINGLE n 1.085 0.0150 0.946 0.0200 +5JO "C6'" H14 SINGLE n 1.092 0.0100 0.980 0.0185 +5JO "C6'" H15 SINGLE n 1.092 0.0100 0.980 0.0185 +5JO "C8'" H16 SINGLE n 1.044 0.0220 0.953 0.0200 loop_ _chem_comp_angle.comp_id @@ -120,78 +166,78 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5JO P "O5'" "C5'" 118.783 1.50 -5JO "O5'" "C5'" "C4'" 109.342 1.50 -5JO "O5'" "C5'" H1 109.845 1.50 -5JO "O5'" "C5'" H2 109.845 1.50 -5JO "C4'" "C5'" H1 109.624 1.50 -5JO "C4'" "C5'" H2 109.624 1.50 -5JO H1 "C5'" H2 108.472 1.50 -5JO "C5'" "C4'" "O4'" 109.123 1.50 -5JO "C5'" "C4'" "C3'" 116.008 1.52 -5JO "C5'" "C4'" H3 108.268 1.50 -5JO "O4'" "C4'" "C3'" 105.388 1.50 -5JO "O4'" "C4'" H3 108.947 1.50 -5JO "C3'" "C4'" H3 109.363 1.86 -5JO "C4'" "O4'" "C1'" 109.903 1.50 -5JO "C4'" "C3'" "O3'" 111.281 2.46 -5JO "C4'" "C3'" "C2'" 102.352 1.50 -5JO "C4'" "C3'" H4 110.452 2.54 -5JO "O3'" "C3'" "C2'" 112.463 2.73 -5JO "O3'" "C3'" H4 110.380 1.67 -5JO "C2'" "C3'" H4 110.255 2.04 -5JO "C3'" "O3'" H5 108.744 3.00 -5JO "C1'" "C2'" "C3'" 101.388 1.50 -5JO "C1'" "C2'" "O2'" 110.738 2.44 -5JO "C1'" "C2'" H6 111.584 1.94 -5JO "C3'" "C2'" "O2'" 112.623 3.00 -5JO "C3'" "C2'" H6 110.255 2.04 -5JO "O2'" "C2'" H6 110.257 1.68 -5JO "C2'" "O2'" "C6'" 114.719 2.29 -5JO "O4'" "C1'" N9 108.477 1.50 +5JO P "O5'" "C5'" 120.200 3.00 +5JO "O5'" "C5'" "C4'" 109.454 1.61 +5JO "O5'" "C5'" H1 109.882 1.50 +5JO "O5'" "C5'" H2 109.882 1.50 +5JO "C4'" "C5'" H1 109.589 1.50 +5JO "C4'" "C5'" H2 109.589 1.50 +5JO H1 "C5'" H2 108.471 1.50 +5JO "C5'" "C4'" "O4'" 109.154 1.50 +5JO "C5'" "C4'" "C3'" 115.288 1.50 +5JO "C5'" "C4'" H3 108.351 1.59 +5JO "O4'" "C4'" "C3'" 105.318 1.50 +5JO "O4'" "C4'" H3 109.120 1.50 +5JO "C3'" "C4'" H3 109.322 2.54 +5JO "C4'" "O4'" "C1'" 109.502 2.85 +5JO "C4'" "C3'" "O3'" 110.713 3.00 +5JO "C4'" "C3'" "C2'" 102.511 1.50 +5JO "C4'" "C3'" H4 110.577 3.00 +5JO "O3'" "C3'" "C2'" 112.059 3.00 +5JO "O3'" "C3'" H4 110.541 2.08 +5JO "C2'" "C3'" H4 110.368 2.92 +5JO "C3'" "O3'" H5 109.389 3.00 +5JO "C1'" "C2'" "C3'" 101.348 1.50 +5JO "C1'" "C2'" "O2'" 110.752 3.00 +5JO "C1'" "C2'" H6 111.584 3.00 +5JO "C3'" "C2'" "O2'" 112.208 3.00 +5JO "C3'" "C2'" H6 110.368 2.92 +5JO "O2'" "C2'" H6 110.191 2.23 +5JO "C2'" "O2'" "C6'" 114.551 1.50 +5JO "O4'" "C1'" N9 108.577 1.50 5JO "O4'" "C1'" "C2'" 106.765 1.50 -5JO "O4'" "C1'" H7 109.807 1.50 +5JO "O4'" "C1'" H7 109.833 2.53 5JO N9 "C1'" "C2'" 112.584 1.50 -5JO N9 "C1'" H7 109.561 1.50 +5JO N9 "C1'" H7 109.411 1.50 5JO "C2'" "C1'" H7 109.263 1.50 -5JO C8 N9 "C1'" 126.848 1.91 -5JO C8 N9 C4 105.693 1.50 -5JO "C1'" N9 C4 127.459 1.80 -5JO N7 C8 N9 113.469 1.50 -5JO N7 C8 H8 123.326 1.50 -5JO N9 C8 H8 123.206 1.50 -5JO C8 N7 C5 104.739 1.50 -5JO N7 C5 C4 110.486 1.50 -5JO N7 C5 C6 132.247 1.50 -5JO C4 C5 C6 117.267 1.50 -5JO C5 C6 N6 123.792 1.50 -5JO C5 C6 N1 117.409 1.50 -5JO N6 C6 N1 118.799 1.50 -5JO C6 N6 H9 119.723 1.50 -5JO C6 N6 H10 119.723 1.50 -5JO H9 N6 H10 120.554 1.88 -5JO C6 N1 C2 118.521 1.50 -5JO N3 C2 N1 129.332 1.50 -5JO N3 C2 H11 115.355 1.50 -5JO N1 C2 H11 115.313 1.50 -5JO C4 N3 C2 110.982 1.50 -5JO N9 C4 C5 105.616 1.50 -5JO N9 C4 N3 127.895 1.50 -5JO C5 C4 N3 126.489 1.50 -5JO OP1 P OP2 112.864 1.69 -5JO OP1 P "O5'" 105.808 2.07 -5JO OP1 P OP3 112.864 1.69 -5JO OP2 P "O5'" 105.808 2.07 -5JO OP2 P OP3 112.864 1.69 -5JO "O5'" P OP3 105.808 2.07 -5JO "O2'" "C6'" "C7'" 111.252 1.52 -5JO "O2'" "C6'" H14 108.980 1.50 -5JO "O2'" "C6'" H15 108.980 1.50 -5JO "C7'" "C6'" H14 109.560 1.50 -5JO "C7'" "C6'" H15 109.560 1.50 -5JO H14 "C6'" H15 108.181 1.50 -5JO "C6'" "C7'" "C8'" 177.632 1.50 -5JO "C7'" "C8'" H16 179.396 1.50 +5JO C8 N9 "C1'" 127.072 3.00 +5JO C8 N9 C4 105.958 1.50 +5JO "C1'" N9 C4 126.969 2.94 +5JO N7 C8 N9 113.692 1.50 +5JO N7 C8 H8 123.359 1.50 +5JO N9 C8 H8 122.949 1.50 +5JO C8 N7 C5 103.906 1.50 +5JO N7 C5 C4 110.646 1.50 +5JO N7 C5 C6 131.998 1.50 +5JO C4 C5 C6 117.356 1.50 +5JO C5 C6 N6 123.773 1.50 +5JO C5 C6 N1 117.375 1.50 +5JO N6 C6 N1 118.852 1.50 +5JO C6 N6 H9 119.818 3.00 +5JO C6 N6 H10 119.818 3.00 +5JO H9 N6 H10 120.363 3.00 +5JO C6 N1 C2 118.603 1.50 +5JO N3 C2 N1 129.210 1.50 +5JO N3 C2 H11 115.427 1.50 +5JO N1 C2 H11 115.363 1.50 +5JO C4 N3 C2 111.101 1.50 +5JO N9 C4 C5 105.797 1.50 +5JO N9 C4 N3 127.848 1.50 +5JO C5 C4 N3 126.355 1.50 +5JO OP1 P OP2 112.951 3.00 +5JO OP1 P "O5'" 105.989 3.00 +5JO OP1 P OP3 112.951 3.00 +5JO OP2 P "O5'" 105.989 3.00 +5JO OP2 P OP3 112.951 3.00 +5JO "O5'" P OP3 105.989 3.00 +5JO "O2'" "C6'" "C7'" 111.971 2.72 +5JO "O2'" "C6'" H14 109.004 1.50 +5JO "O2'" "C6'" H15 109.004 1.50 +5JO "C7'" "C6'" H14 109.561 1.50 +5JO "C7'" "C6'" H15 109.561 1.50 +5JO H14 "C6'" H15 108.265 1.50 +5JO "C6'" "C7'" "C8'" 180.000 3.00 +5JO "C7'" "C8'" H16 180.000 3.00 loop_ _chem_comp_tor.comp_id @@ -203,37 +249,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5JO C2e-chi "O4'" "C1'" N9 C4 210.000 10.000 6 -5JO C2e-nyu0 "C4'" "O4'" "C1'" "C2'" 340.700 6.300 1 -5JO C2e-nyu1 "O4'" "C1'" "C2'" "C3'" 32.800 4.900 1 -5JO C2e-nyu2 "C1'" "C2'" "C3'" "C4'" 326.9 3.600 1 -5JO C2e-nyu3 "C2'" "C3'" "C4'" "O4'" 22.600 4.500 1 -5JO C2e-nyu4 "C3'" "C4'" "O4'" "C1'" 357.700 6.100 1 -5JO C3e-chi "O4'" "C1'" N9 C4 210.000 10.000 6 -5JO C3e-nyu0 "C4'" "O4'" "C1'" "C2'" 2.8 6.100 1 -5JO C3e-nyu1 "O4'" "C1'" "C2'" "C3'" 335.00 4.900 1 -5JO C3e-nyu2 "C1'" "C2'" "C3'" "C4'" 35.9 2.800 1 -5JO C3e-nyu3 "C2'" "C3'" "C4'" "O4'" 324.700 3.100 1 -5JO C3e-nyu4 "C3'" "C4'" "O4'" "C1'" 20.500 5.100 1 -5JO alpha "C5'" "O5'" P OP3 -60.000 10.00 3 -5JO beta P "O5'" "C5'" "C4'" 180.000 10.00 3 -5JO gamma "O5'" "C5'" "C4'" "C3'" 180.000 10.00 3 -5JO const_17 N9 C8 N7 C5 0.000 10.0 2 -5JO const_19 C4 C5 N7 C8 0.000 10.0 2 -5JO const_28 N7 C5 C6 N6 0.000 10.0 2 -5JO const_sp2_sp2_1 N9 C4 C5 N7 0.000 5.0 2 -5JO sp2_sp2_1 C5 C6 N6 H9 180.000 5.0 2 -5JO const_12 N6 C6 N1 C2 180.000 10.0 2 -5JO const_sp2_sp2_9 N3 C2 N1 C6 0.000 5.0 2 -5JO const_sp2_sp2_7 N1 C2 N3 C4 0.000 5.0 2 -5JO const_sp2_sp2_6 N9 C4 N3 C2 180.000 5.0 2 -5JO sp3_sp3_58 "C8'" "C7'" "C6'" "O2'" 180.000 10.0 3 -5JO other_tor_1 "C6'" "C7'" "C8'" H16 180.000 10.0 1 -5JO sp3_sp3_49 "C4'" "C3'" "O3'" H5 180.000 10.0 3 -5JO sp3_sp3_52 "C1'" "C2'" "O2'" "C6'" 180.000 10.0 3 -5JO sp3_sp3_55 "C7'" "C6'" "O2'" "C2'" 180.000 10.0 3 -5JO const_14 N7 C8 N9 "C1'" 180.000 10.0 2 -5JO const_21 C5 C4 N9 C8 0.000 10.0 2 +5JO sp3_sp3_1 "C4'" "C5'" "O5'" P 180.000 10.0 3 +5JO sp3_sp3_2 "C5'" "O5'" P OP1 60.000 10.0 3 +5JO const_0 N9 C8 N7 C5 0.000 0.0 1 +5JO const_1 C4 C5 N7 C8 0.000 0.0 1 +5JO const_2 N7 C5 C6 N6 0.000 0.0 1 +5JO const_3 N9 C4 C5 N7 0.000 0.0 1 +5JO sp2_sp2_1 C5 C6 N6 H9 180.000 5.0 2 +5JO const_4 N6 C6 N1 C2 180.000 0.0 1 +5JO const_5 N3 C2 N1 C6 0.000 0.0 1 +5JO const_6 N1 C2 N3 C4 0.000 0.0 1 +5JO const_7 N9 C4 N3 C2 180.000 0.0 1 +5JO sp3_sp3_3 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 +5JO sp3_sp3_4 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 +5JO sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 +5JO sp3_sp3_6 N9 "C1'" "O4'" "C4'" 180.000 10.0 3 +5JO sp3_sp3_7 "C4'" "C3'" "O3'" H5 180.000 10.0 3 +5JO sp3_sp3_8 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +5JO sp3_sp3_9 "C1'" "C2'" "O2'" "C6'" 180.000 10.0 3 +5JO sp3_sp3_10 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 +5JO sp3_sp3_11 "C7'" "C6'" "O2'" "C2'" 180.000 10.0 3 +5JO sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 +5JO const_8 N7 C8 N9 "C1'" 180.000 0.0 1 +5JO const_9 C5 C4 N9 C8 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -255,22 +293,50 @@ _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd 5JO plan-1 "C1'" 0.020 -5JO plan-1 C2 0.020 5JO plan-1 C4 0.020 5JO plan-1 C5 0.020 5JO plan-1 C6 0.020 5JO plan-1 C8 0.020 -5JO plan-1 H11 0.020 5JO plan-1 H8 0.020 -5JO plan-1 N1 0.020 5JO plan-1 N3 0.020 -5JO plan-1 N6 0.020 5JO plan-1 N7 0.020 5JO plan-1 N9 0.020 +5JO plan-2 C2 0.020 +5JO plan-2 C4 0.020 +5JO plan-2 C5 0.020 5JO plan-2 C6 0.020 -5JO plan-2 H10 0.020 -5JO plan-2 H9 0.020 +5JO plan-2 H11 0.020 +5JO plan-2 N1 0.020 +5JO plan-2 N3 0.020 5JO plan-2 N6 0.020 +5JO plan-2 N7 0.020 +5JO plan-2 N9 0.020 +5JO plan-3 C6 0.020 +5JO plan-3 H10 0.020 +5JO plan-3 H9 0.020 +5JO plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5JO ring-1 N9 YES +5JO ring-1 C8 YES +5JO ring-1 N7 YES +5JO ring-1 C5 YES +5JO ring-1 C4 YES +5JO ring-2 C5 YES +5JO ring-2 C6 YES +5JO ring-2 N1 YES +5JO ring-2 C2 YES +5JO ring-2 N3 YES +5JO ring-2 C4 YES +5JO ring-3 C4' NO +5JO ring-3 O4' NO +5JO ring-3 C3' NO +5JO ring-3 C2' NO +5JO ring-3 C1' NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -278,23 +344,23 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5JO SMILES ACDLabs 12.01 O(CC1C(O)C(OCC#C)C(O1)n2c3c(nc2)c(N)ncn3)P(O)(O)=O -5JO InChI InChI 1.03 InChI=1S/C13H16N5O7P/c1-2-3-23-10-9(19)7(4-24-26(20,21)22)25-13(10)18-6-17-8-11(14)15-5-16-12(8)18/h1,5-7,9-10,13,19H,3-4H2,(H2,14,15,16)(H2,20,21,22)/t7-,9-,10-,13-/m1/s1 +5JO SMILES ACDLabs 12.01 "O(CC1C(O)C(OCC#C)C(O1)n2c3c(nc2)c(N)ncn3)P(O)(O)=O" +5JO InChI InChI 1.03 "InChI=1S/C13H16N5O7P/c1-2-3-23-10-9(19)7(4-24-26(20,21)22)25-13(10)18-6-17-8-11(14)15-5-16-12(8)18/h1,5-7,9-10,13,19H,3-4H2,(H2,14,15,16)(H2,20,21,22)/t7-,9-,10-,13-/m1/s1" 5JO InChIKey InChI 1.03 ODQWOSMBGNICLO-QYVSTXNMSA-N -5JO SMILES_CANONICAL CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3OCC#C -5JO SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3OCC#C -5JO SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 C#CCO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)COP(=O)(O)O)O -5JO SMILES "OpenEye OEToolkits" 1.9.2 C#CCOC1C(C(OC1n2cnc3c2ncnc3N)COP(=O)(O)O)O +5JO SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3OCC#C" +5JO SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3OCC#C" +5JO SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C#CCO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)COP(=O)(O)O)O" +5JO SMILES "OpenEye OEToolkits" 1.9.2 "C#CCOC1C(C(OC1n2cnc3c2ncnc3N)COP(=O)(O)O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5JO acedrg 243 "dictionary generator" -5JO acedrg_database 11 "data source" -5JO rdkit 2017.03.2 "Chemoinformatics tool" -5JO refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5JO acedrg 326 "dictionary generator" +5JO acedrg_database 12 "data source" +5JO rdkit 2023.03.3 "Chemoinformatics tool" +5JO servalcat 0.4.120 'optimization tool' loop_ _chem_comp_alias.comp_id diff --git a/5/5L5.cif b/5/5L5.cif index e1b3caf94..fe7d176e7 100644 --- a/5/5L5.cif +++ b/5/5L5.cif @@ -13,204 +13,299 @@ data_comp_5L5 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5L5 C4 C CR16 0 25.840 -24.994 -46.324 -5L5 C14 C CR6 0 31.369 -20.103 -46.626 -5L5 C5 C CR6 0 25.062 -25.300 -45.209 -5L5 C6 C CR6 0 25.116 -26.587 -44.668 -5L5 C11 C C1 0 29.767 -22.583 -47.914 -5L5 C7 C CH2 0 27.505 -25.608 -48.113 -5L5 C8 C C 0 28.734 -24.770 -47.821 -5L5 C9 C CH3 0 29.869 -25.541 -47.206 -5L5 C10 C C1 0 28.777 -23.466 -48.103 -5L5 C12 C C1 0 29.728 -21.286 -48.194 -5L5 C13 C CH1 0 30.890 -20.315 -48.051 -5L5 C3 C CR6 0 26.667 -25.950 -46.903 -5L5 C1 C CR6 0 25.940 -27.557 -45.240 -5L5 C17 C CR6 0 33.022 -19.375 -45.258 -5L5 C19 C CH1 0 30.871 -19.664 -44.194 -5L5 C2 C CR16 0 26.708 -27.234 -46.352 -5L5 C20 C CH2 0 30.429 -20.348 -45.471 -5L5 C22 C CH1 0 30.407 -20.365 -42.915 -5L5 C23 C CH1 0 28.931 -20.711 -42.884 -5L5 C24 C CH3 0 30.731 -19.518 -41.689 -5L5 C25 C CT 0 28.311 -22.002 -43.241 -5L5 C26 C CH1 0 26.856 -22.046 -43.694 -5L5 C27 C CH2 0 26.106 -23.320 -43.320 -5L5 C28 C C 0 24.654 -23.313 -43.774 -5L5 C35 C CH3 0 22.791 -24.350 -44.973 -5L5 C36 C CH3 0 25.035 -29.765 -45.176 -5L5 C37 C CH3 0 29.649 -18.216 -48.014 -5L5 C38 C CH3 0 29.102 -23.229 -43.624 -5L5 C39 C C 0 26.674 -20.715 -45.750 -5L5 C40 C CH2 0 26.202 -20.848 -47.175 -5L5 C42 C CH2 0 24.746 -20.525 -47.368 -5L5 C43 C CH2 0 23.858 -21.757 -47.329 -5L5 C44 C CH2 0 23.803 -22.517 -48.649 -5L5 C45 C CSP 0 23.171 -23.854 -48.514 -5L5 C46 C CSP 0 22.680 -24.926 -48.456 -5L5 N16 N NRD6 0 32.585 -19.723 -46.501 -5L5 N31 N N 0 24.217 -24.297 -44.620 -5L5 O15 O O2 0 30.585 -19.073 -48.687 -5L5 O18 O O2 0 32.328 -19.599 -44.136 -5L5 O21 O O 0 34.138 -18.812 -45.150 -5L5 O29 O O2 0 28.503 -21.628 -41.855 -5L5 O30 O O2 0 26.827 -21.914 -45.154 -5L5 O32 O O 0 23.884 -22.452 -43.366 -5L5 O34 O O2 0 25.967 -28.804 -44.689 -5L5 O41 O O 0 26.900 -19.655 -45.225 -5L5 CL33 CL CL 0 24.157 -26.997 -43.277 -5L5 H1 H H 0 25.810 -24.128 -46.692 -5L5 H2 H H 0 30.576 -22.921 -47.569 -5L5 H3 H H 0 27.783 -26.438 -48.545 -5L5 H4 H H 0 26.942 -25.140 -48.758 -5L5 H5 H H 0 29.549 -26.399 -46.884 -5L5 H6 H H 0 30.238 -25.036 -46.463 -5L5 H7 H H 0 30.561 -25.685 -47.873 -5L5 H8 H H 0 28.006 -23.091 -48.494 -5L5 H9 H H 0 28.916 -20.930 -48.514 -5L5 H10 H H 0 31.645 -20.709 -48.565 -5L5 H11 H H 0 30.522 -18.745 -44.185 -5L5 H12 H H 0 27.268 -27.891 -46.743 -5L5 H13 H H 0 29.537 -20.027 -45.714 -5L5 H14 H H 0 30.370 -21.313 -45.323 -5L5 H15 H H 0 30.926 -21.197 -42.833 -5L5 H16 H H 0 28.335 -19.932 -43.002 -5L5 H17 H H 0 30.380 -18.618 -41.812 -5L5 H18 H H 0 31.695 -19.474 -41.567 -5L5 H19 H H 0 30.326 -19.916 -40.899 -5L5 H20 H H 0 26.389 -21.279 -43.274 -5L5 H21 H H 0 26.129 -23.418 -42.344 -5L5 H22 H H 0 26.571 -24.086 -43.701 -5L5 H23 H H 0 22.262 -24.455 -44.167 -5L5 H24 H H 0 22.623 -25.101 -45.565 -5L5 H25 H H 0 22.535 -23.528 -45.419 -5L5 H26 H H 0 24.131 -29.442 -45.031 -5L5 H27 H H 0 25.160 -30.604 -44.704 -5L5 H28 H H 0 25.181 -29.904 -46.127 -5L5 H29 H H 0 28.963 -18.744 -47.577 -5L5 H30 H H 0 29.232 -17.629 -48.666 -5L5 H31 H H 0 30.116 -17.679 -47.354 -5L5 H32 H H 0 30.034 -23.008 -43.723 -5L5 H33 H H 0 28.769 -23.582 -44.461 -5L5 H34 H H 0 29.004 -23.900 -42.933 -5L5 H35 H H 0 26.368 -21.764 -47.484 -5L5 H36 H H 0 26.733 -20.247 -47.740 -5L5 H37 H H 0 24.627 -20.081 -48.233 -5L5 H38 H H 0 24.452 -19.902 -46.671 -5L5 H39 H H 0 22.949 -21.485 -47.082 -5L5 H40 H H 0 24.188 -22.362 -46.632 -5L5 H41 H H 0 24.715 -22.630 -48.996 -5L5 H42 H H 0 23.294 -21.990 -49.305 -5L5 H43 H H 0 22.298 -25.801 -48.506 +5L5 C4 C1 C CR16 0 -2.119 3.173 0.951 +5L5 C14 C2 C CR6 0 -2.723 -3.281 -0.163 +5L5 C5 C3 C CR6 0 -0.750 3.444 0.837 +5L5 C6 C4 C CR6 0 -0.257 3.775 -0.452 +5L5 C11 C5 C C1 0 -4.670 -0.415 -1.349 +5L5 C7 C6 C CH2 0 -4.478 3.152 0.066 +5L5 C8 C7 C C 0 -4.876 1.690 0.097 +5L5 C9 C8 C CH3 0 -5.370 1.209 1.451 +5L5 C10 C9 C C1 0 -4.855 0.992 -1.057 +5L5 C12 C10 C C1 0 -4.253 -1.413 -0.562 +5L5 C13 C11 C CH1 0 -4.001 -2.861 -0.886 +5L5 C3 C12 C CR6 0 -2.992 3.376 -0.115 +5L5 C1 C13 C CR6 0 -1.119 3.952 -1.529 +5L5 C17 C14 C CR6 0 -1.847 -4.167 1.768 +5L5 C19 C15 C CH1 0 -0.243 -3.849 -0.121 +5L5 C2 C16 C CR16 0 -2.475 3.743 -1.356 +5L5 C20 C17 C CH2 0 -1.346 -3.032 -0.781 +5L5 C22 C18 C CH1 0 1.212 -3.326 -0.113 +5L5 C23 C19 C CH1 0 1.506 -1.921 0.406 +5L5 C24 C20 C CH3 0 1.896 -3.512 -1.492 +5L5 C25 C21 C CT 0 1.679 -1.448 1.806 +5L5 C26 C22 C CH1 0 1.579 0.039 2.163 +5L5 C27 C23 C CH2 0 0.210 0.711 2.021 +5L5 C28 C24 C C 0 0.165 2.048 2.737 +5L5 C35 C25 C CH3 0 0.972 4.321 2.423 +5L5 C36 C26 C CH3 0 -1.020 4.500 -3.905 +5L5 C37 C27 C CH3 0 -4.560 -4.271 -2.797 +5L5 C38 C28 C CH3 0 1.611 -2.326 3.038 +5L5 C39 C29 C C 0 3.716 1.204 1.637 +5L5 C40 C30 C CH2 0 4.376 1.980 0.530 +5L5 C42 C31 C CH2 0 4.633 1.188 -0.758 +5L5 C43 C32 C CH2 0 5.652 0.035 -0.670 +5L5 C44 C33 C CH2 0 6.934 0.200 -1.488 +5L5 C45 C34 C CSP 0 7.765 -1.006 -1.474 +5L5 C46 C35 C CSP 0 8.428 -1.980 -1.463 +5L5 N16 N1 N N20 0 -2.918 -3.793 1.023 +5L5 N31 N2 N NH0 0 0.119 3.198 1.990 +5L5 O15 O1 O O2 0 -3.913 -3.082 -2.293 +5L5 O18 O2 O O 0 -0.580 -4.117 1.286 +5L5 O21 O3 O O 0 -2.023 -4.543 2.916 +5L5 O29 O4 O O2 0 2.830 -1.775 0.987 +5L5 O30 O5 O O 0 2.461 0.836 1.308 +5L5 O32 O6 O O 0 0.102 2.090 3.960 +5L5 O34 O7 O O 0 -0.394 4.311 -2.632 +5L5 O41 O8 O O 0 4.295 0.966 2.674 +5L5 CL33 CL1 CL CL 0 1.428 4.047 -0.751 +5L5 H1 H1 H H 0 -2.476 2.950 1.792 +5L5 H2 H2 H H 0 -4.893 -0.642 -2.245 +5L5 H3 H3 H H 0 -4.761 3.595 0.894 +5L5 H4 H4 H H 0 -4.959 3.603 -0.660 +5L5 H5 H5 H H 0 -5.697 0.301 1.377 +5L5 H6 H6 H H 0 -6.091 1.780 1.759 +5L5 H7 H7 H H 0 -4.642 1.236 2.090 +5L5 H8 H8 H H 0 -5.009 1.532 -1.818 +5L5 H9 H9 H H 0 -4.077 -1.198 0.339 +5L5 H10 H10 H H 0 -4.761 -3.400 -0.523 +5L5 H11 H11 H H 0 -0.241 -4.729 -0.536 +5L5 H12 H12 H H 0 -3.068 3.859 -2.085 +5L5 H13 H13 H H 0 -1.159 -2.072 -0.747 +5L5 H14 H14 H H 0 -1.367 -3.285 -1.726 +5L5 H15 H15 H H 0 1.683 -3.965 0.481 +5L5 H16 H16 H H 0 1.224 -1.176 -0.206 +5L5 H17 H17 H H 0 2.831 -3.245 -1.438 +5L5 H18 H18 H H 0 1.445 -2.966 -2.161 +5L5 H19 H19 H H 0 1.849 -4.447 -1.758 +5L5 H20 H20 H H 0 1.869 0.142 3.106 +5L5 H21 H21 H H 0 -0.477 0.122 2.399 +5L5 H22 H22 H H 0 0.014 0.836 1.070 +5L5 H23 H23 H H 0 0.797 5.107 1.877 +5L5 H24 H24 H H 0 1.908 4.071 2.338 +5L5 H25 H25 H H 0 0.781 4.541 3.352 +5L5 H26 H26 H H 0 -1.459 3.677 -4.176 +5L5 H27 H27 H H 0 -0.346 4.738 -4.563 +5L5 H28 H28 H H 0 -1.676 5.212 -3.842 +5L5 H29 H29 H H 0 -4.419 -4.333 -3.752 +5L5 H30 H30 H H 0 -5.514 -4.228 -2.628 +5L5 H31 H31 H H 0 -4.184 -5.060 -2.375 +5L5 H32 H32 H H 0 1.719 -3.256 2.790 +5L5 H33 H33 H H 0 0.753 -2.210 3.474 +5L5 H34 H34 H H 0 2.321 -2.081 3.654 +5L5 H35 H35 H H 0 3.814 2.753 0.314 +5L5 H36 H36 H H 0 5.232 2.329 0.860 +5L5 H37 H37 H H 0 3.779 0.812 -1.065 +5L5 H38 H38 H H 0 4.926 1.816 -1.454 +5L5 H39 H39 H H 0 5.903 -0.100 0.271 +5L5 H40 H40 H H 0 5.204 -0.788 -0.964 +5L5 H41 H41 H H 0 6.704 0.417 -2.415 +5L5 H42 H42 H H 0 7.453 0.949 -1.128 +5L5 H43 H43 H H 0 8.964 -2.768 -1.453 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5L5 C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|Cl<1>,1|C<3>,1|H<1>} +5L5 C14 C[6](C[6]C[6]HH)(N[6]C[6])(CCHO){1|C<4>,1|H<1>,1|O<1>,1|O<2>} +5L5 C5 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(NCC){1|C<3>,1|C<4>,1|O<2>} +5L5 C6 C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(Cl){1|C<3>,2|H<1>} +5L5 C11 C(CCH)2(H) +5L5 C7 C(C[6a]C[6a]2)(CCC)(H)2 +5L5 C8 C(CC[6a]HH)(CH3)(CCH) +5L5 C9 C(CCC)(H)3 +5L5 C10 C(CCC)(CCH)(H) +5L5 C12 C(CC[6]HO)(CCH)(H) +5L5 C13 C(C[6]C[6]N[6])(CCH)(OC)(H) +5L5 C3 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|N<3>,1|O<2>} +5L5 C1 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(OC){1|C<3>,1|C<4>,1|N<3>} +5L5 C17 C[6](N[6]C[6])(O[6]C[6])(O){1|H<1>,3|C<4>} +5L5 C19 C[6](C[6]C[6]HH)(O[6]C[6])(CC[3]CH)(H){1|C<4>,1|N<2>,1|O<1>} +5L5 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|Cl<1>,1|C<3>,1|H<1>} +5L5 C20 C[6](C[6]O[6]CH)(C[6]N[6]C)(H)2{1|C<3>} +5L5 C22 C(C[3]C[3]O[3]H)(C[6]C[6]O[6]H)(CH3)(H) +5L5 C23 C[3](C[3]O[3]CC)(O[3]C[3])(CC[6]CH)(H) +5L5 C24 C(CC[3]C[6]H)(H)3 +5L5 C25 C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(CH3) +5L5 C26 C(C[3]C[3]O[3]C)(CCHH)(OC)(H) +5L5 C27 C(CC[3]HO)(CNO)(H)2 +5L5 C28 C(NC[6a]C)(CCHH)(O) +5L5 C35 C(NC[6a]C)(H)3 +5L5 C36 C(OC[6a])(H)3 +5L5 C37 C(OC)(H)3 +5L5 C38 C(C[3]C[3]O[3]C)(H)3 +5L5 C39 C(CCHH)(OC)(O) +5L5 C40 C(CCHH)(COO)(H)2 +5L5 C42 C(CCHH)2(H)2 +5L5 C43 C(CCHH)2(H)2 +5L5 C44 C(CCHH)(CC)(H)2 +5L5 C45 C(CCHH)(CH) +5L5 C46 C(CC)(H) +5L5 N16 N[6](C[6]C[6]C)(C[6]O[6]O){1|C<4>,2|H<1>} +5L5 N31 N(C[6a]C[6a]2)(CH3)(CCO) +5L5 O15 O(CC[6]CH)(CH3) +5L5 O18 O[6](C[6]C[6]CH)(C[6]N[6]O){1|C<3>,2|H<1>} +5L5 O21 O(C[6]N[6]O[6]) +5L5 O29 O[3](C[3]C[3]CC)(C[3]C[3]CH) +5L5 O30 O(CC[3]CH)(CCO) +5L5 O32 O(CCN) +5L5 O34 O(C[6a]C[6a]2)(CH3) +5L5 O41 O(CCO) +5L5 CL33 Cl(C[6a]C[6a]2) +5L5 H1 H(C[6a]C[6a]2) +5L5 H2 H(CCC) +5L5 H3 H(CC[6a]CH) +5L5 H4 H(CC[6a]CH) +5L5 H5 H(CCHH) +5L5 H6 H(CCHH) +5L5 H7 H(CCHH) +5L5 H8 H(CCC) +5L5 H9 H(CCC) +5L5 H10 H(CC[6]CO) +5L5 H11 H(C[6]C[6]O[6]C) +5L5 H12 H(C[6a]C[6a]2) +5L5 H13 H(C[6]C[6]2H) +5L5 H14 H(C[6]C[6]2H) +5L5 H15 H(CC[3]C[6]C) +5L5 H16 H(C[3]C[3]O[3]C) +5L5 H17 H(CCHH) +5L5 H18 H(CCHH) +5L5 H19 H(CCHH) +5L5 H20 H(CC[3]CO) +5L5 H21 H(CCCH) +5L5 H22 H(CCCH) +5L5 H23 H(CHHN) +5L5 H24 H(CHHN) +5L5 H25 H(CHHN) +5L5 H26 H(CHHO) +5L5 H27 H(CHHO) +5L5 H28 H(CHHO) +5L5 H29 H(CHHO) +5L5 H30 H(CHHO) +5L5 H31 H(CHHO) +5L5 H32 H(CC[3]HH) +5L5 H33 H(CC[3]HH) +5L5 H34 H(CC[3]HH) +5L5 H35 H(CCCH) +5L5 H36 H(CCCH) +5L5 H37 H(CCCH) +5L5 H38 H(CCCH) +5L5 H39 H(CCCH) +5L5 H40 H(CCCH) +5L5 H41 H(CCCH) +5L5 H42 H(CCCH) +5L5 H43 H(CC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5L5 C45 C46 TRIPLE n 1.180 0.0167 1.180 0.0167 -5L5 C44 C45 SINGLE n 1.485 0.0200 1.485 0.0200 -5L5 C37 O15 SINGLE n 1.426 0.0147 1.426 0.0147 -5L5 C13 O15 SINGLE n 1.421 0.0100 1.421 0.0100 -5L5 C43 C44 SINGLE n 1.524 0.0200 1.524 0.0200 -5L5 C12 C13 SINGLE n 1.510 0.0181 1.510 0.0181 -5L5 C11 C12 DOUBLE n 1.325 0.0117 1.325 0.0117 -5L5 C11 C10 SINGLE n 1.325 0.0200 1.325 0.0200 -5L5 C8 C10 DOUBLE n 1.330 0.0121 1.330 0.0121 -5L5 C14 C13 SINGLE n 1.509 0.0125 1.509 0.0125 -5L5 C7 C8 SINGLE n 1.513 0.0100 1.513 0.0100 -5L5 C7 C3 SINGLE n 1.510 0.0100 1.510 0.0100 -5L5 C8 C9 SINGLE n 1.497 0.0172 1.497 0.0172 -5L5 C42 C43 SINGLE n 1.518 0.0193 1.518 0.0193 -5L5 C40 C42 SINGLE n 1.497 0.0200 1.497 0.0200 -5L5 C39 C40 SINGLE n 1.503 0.0174 1.503 0.0174 -5L5 C4 C3 DOUBLE y 1.386 0.0102 1.386 0.0102 -5L5 C3 C2 SINGLE y 1.394 0.0100 1.394 0.0100 -5L5 C14 N16 DOUBLE n 1.276 0.0100 1.276 0.0100 -5L5 C14 C20 SINGLE n 1.501 0.0122 1.501 0.0122 -5L5 C17 N16 SINGLE n 1.352 0.0200 1.352 0.0200 -5L5 C4 C5 SINGLE y 1.389 0.0100 1.389 0.0100 -5L5 C1 C2 DOUBLE y 1.386 0.0100 1.386 0.0100 -5L5 C19 C20 SINGLE n 1.510 0.0100 1.510 0.0100 -5L5 C39 O30 SINGLE n 1.340 0.0129 1.340 0.0129 -5L5 C39 O41 DOUBLE n 1.203 0.0150 1.203 0.0150 -5L5 C17 O21 DOUBLE n 1.254 0.0200 1.254 0.0200 -5L5 C17 O18 SINGLE n 1.335 0.0147 1.335 0.0147 -5L5 C26 O30 SINGLE n 1.458 0.0130 1.458 0.0130 -5L5 C5 N31 SINGLE n 1.434 0.0100 1.434 0.0100 -5L5 C5 C6 DOUBLE y 1.392 0.0100 1.392 0.0100 -5L5 C6 C1 SINGLE y 1.391 0.0100 1.391 0.0100 -5L5 C1 O34 SINGLE n 1.363 0.0100 1.363 0.0100 -5L5 C35 N31 SINGLE n 1.466 0.0100 1.466 0.0100 -5L5 C36 O34 SINGLE n 1.424 0.0117 1.424 0.0117 -5L5 C28 N31 SINGLE n 1.359 0.0100 1.359 0.0100 -5L5 C6 CL33 SINGLE n 1.737 0.0106 1.737 0.0106 -5L5 C19 O18 SINGLE n 1.457 0.0100 1.457 0.0100 -5L5 C19 C22 SINGLE n 1.527 0.0100 1.527 0.0100 -5L5 C25 C38 SINGLE n 1.505 0.0100 1.505 0.0100 -5L5 C25 C26 SINGLE n 1.520 0.0100 1.520 0.0100 -5L5 C26 C27 SINGLE n 1.521 0.0109 1.521 0.0109 -5L5 C27 C28 SINGLE n 1.511 0.0141 1.511 0.0141 -5L5 C28 O32 DOUBLE n 1.223 0.0143 1.223 0.0143 -5L5 C23 C25 SINGLE n 1.472 0.0100 1.472 0.0100 -5L5 C25 O29 SINGLE n 1.448 0.0100 1.448 0.0100 -5L5 C22 C23 SINGLE n 1.509 0.0124 1.509 0.0124 -5L5 C22 C24 SINGLE n 1.522 0.0129 1.522 0.0129 -5L5 C23 O29 SINGLE n 1.443 0.0100 1.443 0.0100 -5L5 C4 H1 SINGLE n 1.082 0.0130 0.942 0.0139 -5L5 C11 H2 SINGLE n 1.082 0.0130 0.943 0.0200 -5L5 C7 H3 SINGLE n 1.089 0.0100 0.976 0.0140 -5L5 C7 H4 SINGLE n 1.089 0.0100 0.976 0.0140 -5L5 C9 H5 SINGLE n 1.089 0.0100 0.971 0.0140 -5L5 C9 H6 SINGLE n 1.089 0.0100 0.971 0.0140 -5L5 C9 H7 SINGLE n 1.089 0.0100 0.971 0.0140 -5L5 C10 H8 SINGLE n 1.082 0.0130 0.943 0.0200 -5L5 C12 H9 SINGLE n 1.082 0.0130 0.942 0.0174 -5L5 C13 H10 SINGLE n 1.089 0.0100 0.994 0.0200 -5L5 C19 H11 SINGLE n 1.089 0.0100 0.983 0.0160 -5L5 C2 H12 SINGLE n 1.082 0.0130 0.947 0.0170 -5L5 C20 H13 SINGLE n 1.089 0.0100 0.980 0.0168 -5L5 C20 H14 SINGLE n 1.089 0.0100 0.980 0.0168 -5L5 C22 H15 SINGLE n 1.089 0.0100 0.988 0.0188 -5L5 C23 H16 SINGLE n 1.089 0.0100 0.989 0.0200 -5L5 C24 H17 SINGLE n 1.089 0.0100 0.973 0.0146 -5L5 C24 H18 SINGLE n 1.089 0.0100 0.973 0.0146 -5L5 C24 H19 SINGLE n 1.089 0.0100 0.973 0.0146 -5L5 C26 H20 SINGLE n 1.089 0.0100 0.991 0.0193 -5L5 C27 H21 SINGLE n 1.089 0.0100 0.981 0.0185 -5L5 C27 H22 SINGLE n 1.089 0.0100 0.981 0.0185 -5L5 C35 H23 SINGLE n 1.089 0.0100 0.970 0.0149 -5L5 C35 H24 SINGLE n 1.089 0.0100 0.970 0.0149 -5L5 C35 H25 SINGLE n 1.089 0.0100 0.970 0.0149 -5L5 C36 H26 SINGLE n 1.089 0.0100 0.971 0.0157 -5L5 C36 H27 SINGLE n 1.089 0.0100 0.971 0.0157 -5L5 C36 H28 SINGLE n 1.089 0.0100 0.971 0.0157 -5L5 C37 H29 SINGLE n 1.089 0.0100 0.971 0.0146 -5L5 C37 H30 SINGLE n 1.089 0.0100 0.971 0.0146 -5L5 C37 H31 SINGLE n 1.089 0.0100 0.971 0.0146 -5L5 C38 H32 SINGLE n 1.089 0.0100 0.968 0.0175 -5L5 C38 H33 SINGLE n 1.089 0.0100 0.968 0.0175 -5L5 C38 H34 SINGLE n 1.089 0.0100 0.968 0.0175 -5L5 C40 H35 SINGLE n 1.089 0.0100 0.981 0.0185 -5L5 C40 H36 SINGLE n 1.089 0.0100 0.981 0.0185 -5L5 C42 H37 SINGLE n 1.089 0.0100 0.980 0.0160 -5L5 C42 H38 SINGLE n 1.089 0.0100 0.980 0.0160 -5L5 C43 H39 SINGLE n 1.089 0.0100 0.980 0.0146 -5L5 C43 H40 SINGLE n 1.089 0.0100 0.980 0.0146 -5L5 C44 H41 SINGLE n 1.089 0.0100 0.983 0.0183 -5L5 C44 H42 SINGLE n 1.089 0.0100 0.983 0.0183 -5L5 C46 H43 SINGLE n 1.048 0.0100 0.950 0.0200 +5L5 C45 C46 TRIPLE n 1.178 0.0132 1.178 0.0132 +5L5 C44 C45 SINGLE n 1.465 0.0110 1.465 0.0110 +5L5 C37 O15 SINGLE n 1.422 0.0200 1.422 0.0200 +5L5 C13 O15 SINGLE n 1.419 0.0100 1.419 0.0100 +5L5 C43 C44 SINGLE n 1.523 0.0200 1.523 0.0200 +5L5 C12 C13 SINGLE n 1.502 0.0100 1.502 0.0100 +5L5 C11 C12 DOUBLE n 1.334 0.0106 1.334 0.0106 +5L5 C11 C10 SINGLE n 1.430 0.0200 1.430 0.0200 +5L5 C8 C10 DOUBLE n 1.340 0.0100 1.340 0.0100 +5L5 C14 C13 SINGLE n 1.509 0.0181 1.509 0.0181 +5L5 C7 C8 SINGLE n 1.509 0.0105 1.509 0.0105 +5L5 C7 C3 SINGLE n 1.510 0.0120 1.510 0.0120 +5L5 C8 C9 SINGLE n 1.497 0.0185 1.497 0.0185 +5L5 C42 C43 SINGLE n 1.515 0.0200 1.515 0.0200 +5L5 C40 C42 SINGLE n 1.517 0.0200 1.517 0.0200 +5L5 C39 C40 SINGLE n 1.500 0.0131 1.500 0.0131 +5L5 C4 C3 DOUBLE y 1.393 0.0132 1.393 0.0132 +5L5 C3 C2 SINGLE y 1.395 0.0118 1.395 0.0118 +5L5 C14 N16 DOUBLE n 1.288 0.0200 1.288 0.0200 +5L5 C14 C20 SINGLE n 1.499 0.0200 1.499 0.0200 +5L5 C17 N16 SINGLE n 1.345 0.0200 1.345 0.0200 +5L5 C4 C5 SINGLE y 1.397 0.0135 1.397 0.0135 +5L5 C1 C2 DOUBLE y 1.378 0.0100 1.378 0.0100 +5L5 C19 C20 SINGLE n 1.510 0.0100 1.510 0.0100 +5L5 C39 O30 SINGLE n 1.337 0.0140 1.337 0.0140 +5L5 C39 O41 DOUBLE n 1.205 0.0181 1.205 0.0181 +5L5 C17 O21 DOUBLE n 1.221 0.0200 1.221 0.0200 +5L5 C17 O18 SINGLE n 1.342 0.0200 1.342 0.0200 +5L5 C26 O30 SINGLE n 1.455 0.0121 1.455 0.0121 +5L5 C5 N31 SINGLE n 1.436 0.0149 1.436 0.0149 +5L5 C5 C6 DOUBLE y 1.399 0.0155 1.399 0.0155 +5L5 C6 C1 SINGLE y 1.389 0.0100 1.389 0.0100 +5L5 C1 O34 SINGLE n 1.360 0.0100 1.360 0.0100 +5L5 C35 N31 SINGLE n 1.466 0.0110 1.466 0.0110 +5L5 C36 O34 SINGLE n 1.424 0.0142 1.424 0.0142 +5L5 C28 N31 SINGLE n 1.360 0.0100 1.360 0.0100 +5L5 C6 CL33 SINGLE n 1.731 0.0121 1.731 0.0121 +5L5 C19 O18 SINGLE n 1.463 0.0100 1.463 0.0100 +5L5 C19 C22 SINGLE n 1.530 0.0100 1.530 0.0100 +5L5 C25 C38 SINGLE n 1.504 0.0100 1.504 0.0100 +5L5 C25 C26 SINGLE n 1.519 0.0100 1.519 0.0100 +5L5 C26 C27 SINGLE n 1.522 0.0124 1.522 0.0124 +5L5 C27 C28 SINGLE n 1.511 0.0100 1.511 0.0100 +5L5 C28 O32 DOUBLE n 1.222 0.0100 1.222 0.0100 +5L5 C23 C25 SINGLE n 1.474 0.0100 1.474 0.0100 +5L5 C25 O29 SINGLE n 1.447 0.0100 1.447 0.0100 +5L5 C22 C23 SINGLE n 1.507 0.0113 1.507 0.0113 +5L5 C22 C24 SINGLE n 1.526 0.0167 1.526 0.0167 +5L5 C23 O29 SINGLE n 1.453 0.0100 1.453 0.0100 +5L5 C4 H1 SINGLE n 1.085 0.0150 0.941 0.0133 +5L5 C11 H2 SINGLE n 1.085 0.0150 0.950 0.0200 +5L5 C7 H3 SINGLE n 1.092 0.0100 0.980 0.0107 +5L5 C7 H4 SINGLE n 1.092 0.0100 0.980 0.0107 +5L5 C9 H5 SINGLE n 1.092 0.0100 0.969 0.0191 +5L5 C9 H6 SINGLE n 1.092 0.0100 0.969 0.0191 +5L5 C9 H7 SINGLE n 1.092 0.0100 0.969 0.0191 +5L5 C10 H8 SINGLE n 1.085 0.0150 0.943 0.0200 +5L5 C12 H9 SINGLE n 1.085 0.0150 0.944 0.0166 +5L5 C13 H10 SINGLE n 1.092 0.0100 0.995 0.0200 +5L5 C19 H11 SINGLE n 1.092 0.0100 0.973 0.0116 +5L5 C2 H12 SINGLE n 1.085 0.0150 0.947 0.0147 +5L5 C20 H13 SINGLE n 1.092 0.0100 0.979 0.0120 +5L5 C20 H14 SINGLE n 1.092 0.0100 0.979 0.0120 +5L5 C22 H15 SINGLE n 1.092 0.0100 0.992 0.0178 +5L5 C23 H16 SINGLE n 1.092 0.0100 1.004 0.0100 +5L5 C24 H17 SINGLE n 1.092 0.0100 0.972 0.0156 +5L5 C24 H18 SINGLE n 1.092 0.0100 0.972 0.0156 +5L5 C24 H19 SINGLE n 1.092 0.0100 0.972 0.0156 +5L5 C26 H20 SINGLE n 1.092 0.0100 0.990 0.0151 +5L5 C27 H21 SINGLE n 1.092 0.0100 0.980 0.0165 +5L5 C27 H22 SINGLE n 1.092 0.0100 0.980 0.0165 +5L5 C35 H23 SINGLE n 1.092 0.0100 0.973 0.0155 +5L5 C35 H24 SINGLE n 1.092 0.0100 0.973 0.0155 +5L5 C35 H25 SINGLE n 1.092 0.0100 0.973 0.0155 +5L5 C36 H26 SINGLE n 1.092 0.0100 0.971 0.0159 +5L5 C36 H27 SINGLE n 1.092 0.0100 0.971 0.0159 +5L5 C36 H28 SINGLE n 1.092 0.0100 0.971 0.0159 +5L5 C37 H29 SINGLE n 1.092 0.0100 0.968 0.0164 +5L5 C37 H30 SINGLE n 1.092 0.0100 0.968 0.0164 +5L5 C37 H31 SINGLE n 1.092 0.0100 0.968 0.0164 +5L5 C38 H32 SINGLE n 1.092 0.0100 0.969 0.0158 +5L5 C38 H33 SINGLE n 1.092 0.0100 0.969 0.0158 +5L5 C38 H34 SINGLE n 1.092 0.0100 0.969 0.0158 +5L5 C40 H35 SINGLE n 1.092 0.0100 0.981 0.0172 +5L5 C40 H36 SINGLE n 1.092 0.0100 0.981 0.0172 +5L5 C42 H37 SINGLE n 1.092 0.0100 0.982 0.0161 +5L5 C42 H38 SINGLE n 1.092 0.0100 0.982 0.0161 +5L5 C43 H39 SINGLE n 1.092 0.0100 0.982 0.0149 +5L5 C43 H40 SINGLE n 1.092 0.0100 0.982 0.0149 +5L5 C44 H41 SINGLE n 1.092 0.0100 0.979 0.0200 +5L5 C44 H42 SINGLE n 1.092 0.0100 0.979 0.0200 +5L5 C46 H43 SINGLE n 1.044 0.0220 0.953 0.0200 loop_ _chem_comp_angle.comp_id @@ -219,173 +314,173 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5L5 C3 C4 C5 120.867 1.50 -5L5 C3 C4 H1 119.276 1.50 -5L5 C5 C4 H1 119.856 1.50 -5L5 C13 C14 N16 117.605 2.43 -5L5 C13 C14 C20 117.197 2.44 -5L5 N16 C14 C20 125.198 3.00 -5L5 C4 C5 N31 120.248 1.50 -5L5 C4 C5 C6 119.470 1.81 -5L5 N31 C5 C6 120.282 1.50 -5L5 C5 C6 C1 120.529 1.50 -5L5 C5 C6 CL33 120.259 1.53 -5L5 C1 C6 CL33 119.212 1.50 -5L5 C12 C11 C10 126.238 2.95 -5L5 C12 C11 H2 117.955 2.29 -5L5 C10 C11 H2 115.806 2.93 -5L5 C8 C7 C3 114.485 1.76 -5L5 C8 C7 H3 108.972 1.50 -5L5 C8 C7 H4 108.972 1.50 -5L5 C3 C7 H3 108.472 1.50 -5L5 C3 C7 H4 108.472 1.50 -5L5 H3 C7 H4 106.575 3.00 -5L5 C10 C8 C7 122.733 3.00 -5L5 C10 C8 C9 122.975 2.49 -5L5 C7 C8 C9 114.292 1.50 -5L5 C8 C9 H5 109.473 1.50 -5L5 C8 C9 H6 109.473 1.50 -5L5 C8 C9 H7 109.473 1.50 -5L5 H5 C9 H6 109.342 1.50 -5L5 H5 C9 H7 109.342 1.50 -5L5 H6 C9 H7 109.342 1.50 -5L5 C11 C10 C8 126.544 3.00 -5L5 C11 C10 H8 115.824 2.90 -5L5 C8 C10 H8 117.632 1.50 -5L5 C13 C12 C11 125.169 3.00 -5L5 C13 C12 H9 116.916 1.69 -5L5 C11 C12 H9 117.914 2.02 -5L5 O15 C13 C12 111.105 2.57 -5L5 O15 C13 C14 109.662 2.88 -5L5 O15 C13 H10 108.433 1.65 -5L5 C12 C13 C14 112.506 2.63 -5L5 C12 C13 H10 108.767 1.64 -5L5 C14 C13 H10 109.369 1.50 -5L5 C7 C3 C4 120.480 1.50 -5L5 C7 C3 C2 120.480 1.50 -5L5 C4 C3 C2 119.040 1.50 -5L5 C2 C1 C6 119.410 1.50 -5L5 C2 C1 O34 122.302 3.00 -5L5 C6 C1 O34 118.288 1.87 -5L5 N16 C17 O21 118.674 1.83 -5L5 N16 C17 O18 123.692 2.43 -5L5 O21 C17 O18 117.634 1.50 -5L5 C20 C19 O18 109.802 1.50 -5L5 C20 C19 C22 111.163 2.25 -5L5 C20 C19 H11 108.907 1.50 -5L5 O18 C19 C22 106.344 1.61 -5L5 O18 C19 H11 107.785 2.18 -5L5 C22 C19 H11 107.931 1.50 -5L5 C3 C2 C1 120.684 1.50 -5L5 C3 C2 H12 119.462 1.50 -5L5 C1 C2 H12 119.854 1.50 -5L5 C14 C20 C19 112.021 2.38 -5L5 C14 C20 H13 108.678 1.50 -5L5 C14 C20 H14 108.678 1.50 -5L5 C19 C20 H13 109.568 1.70 -5L5 C19 C20 H14 109.568 1.70 -5L5 H13 C20 H14 107.877 1.50 -5L5 C19 C22 C23 113.668 3.00 -5L5 C19 C22 C24 111.201 1.50 -5L5 C19 C22 H15 107.515 1.50 -5L5 C23 C22 C24 109.370 1.50 -5L5 C23 C22 H15 108.339 1.50 -5L5 C24 C22 H15 107.665 1.50 -5L5 C25 C23 C22 120.272 3.00 -5L5 C25 C23 O29 59.824 1.50 -5L5 C25 C23 H16 114.615 1.95 -5L5 C22 C23 O29 116.916 1.50 -5L5 C22 C23 H16 114.795 1.50 -5L5 O29 C23 H16 114.692 1.76 -5L5 C22 C24 H17 109.552 1.50 -5L5 C22 C24 H18 109.552 1.50 -5L5 C22 C24 H19 109.552 1.50 -5L5 H17 C24 H18 109.399 1.50 -5L5 H17 C24 H19 109.399 1.50 -5L5 H18 C24 H19 109.399 1.50 -5L5 C38 C25 C26 112.894 1.64 -5L5 C38 C25 C23 121.249 1.88 -5L5 C38 C25 O29 112.976 1.50 -5L5 C26 C25 C23 120.531 1.50 -5L5 C26 C25 O29 115.056 2.10 -5L5 C23 C25 O29 59.313 1.50 -5L5 O30 C26 C25 107.561 2.40 -5L5 O30 C26 C27 106.907 2.05 -5L5 O30 C26 H20 109.660 1.50 -5L5 C25 C26 C27 112.541 2.49 -5L5 C25 C26 H20 107.699 1.50 -5L5 C27 C26 H20 108.718 1.50 -5L5 C26 C27 C28 112.507 1.79 -5L5 C26 C27 H21 108.757 1.50 -5L5 C26 C27 H22 108.757 1.50 -5L5 C28 C27 H21 108.894 1.50 -5L5 C28 C27 H22 108.894 1.50 -5L5 H21 C27 H22 107.705 1.50 -5L5 N31 C28 C27 116.712 1.50 -5L5 N31 C28 O32 121.192 1.50 -5L5 C27 C28 O32 122.097 1.50 -5L5 N31 C35 H23 109.578 1.50 -5L5 N31 C35 H24 109.578 1.50 -5L5 N31 C35 H25 109.578 1.50 -5L5 H23 C35 H24 109.352 1.56 -5L5 H23 C35 H25 109.352 1.56 -5L5 H24 C35 H25 109.352 1.56 -5L5 O34 C36 H26 109.428 1.50 -5L5 O34 C36 H27 109.428 1.50 -5L5 O34 C36 H28 109.428 1.50 -5L5 H26 C36 H27 109.509 1.50 -5L5 H26 C36 H28 109.509 1.50 -5L5 H27 C36 H28 109.509 1.50 -5L5 O15 C37 H29 109.389 1.50 -5L5 O15 C37 H30 109.389 1.50 -5L5 O15 C37 H31 109.389 1.50 -5L5 H29 C37 H30 109.532 1.53 -5L5 H29 C37 H31 109.532 1.53 -5L5 H30 C37 H31 109.532 1.53 -5L5 C25 C38 H32 109.482 1.50 -5L5 C25 C38 H33 109.482 1.50 -5L5 C25 C38 H34 109.482 1.50 -5L5 H32 C38 H33 109.461 1.50 -5L5 H32 C38 H34 109.461 1.50 -5L5 H33 C38 H34 109.461 1.50 -5L5 C40 C39 O30 111.424 1.92 -5L5 C40 C39 O41 124.965 2.71 -5L5 O30 C39 O41 123.611 1.73 -5L5 C42 C40 C39 113.365 1.50 -5L5 C42 C40 H35 108.815 1.50 -5L5 C42 C40 H36 108.815 1.50 -5L5 C39 C40 H35 108.883 1.50 -5L5 C39 C40 H36 108.883 1.50 -5L5 H35 C40 H36 107.521 1.50 -5L5 C43 C42 C40 112.553 1.50 -5L5 C43 C42 H37 108.698 1.50 -5L5 C43 C42 H38 108.698 1.50 -5L5 C40 C42 H37 109.164 1.50 -5L5 C40 C42 H38 109.164 1.50 -5L5 H37 C42 H38 107.646 1.50 -5L5 C44 C43 C42 113.671 1.89 -5L5 C44 C43 H39 108.651 1.50 -5L5 C44 C43 H40 108.651 1.50 -5L5 C42 C43 H39 108.698 1.50 -5L5 C42 C43 H40 108.698 1.50 -5L5 H39 C43 H40 107.646 1.50 -5L5 C45 C44 C43 112.608 2.15 -5L5 C45 C44 H41 108.843 1.50 -5L5 C45 C44 H42 108.843 1.50 -5L5 C43 C44 H41 109.246 1.50 -5L5 C43 C44 H42 109.246 1.50 -5L5 H41 C44 H42 107.879 1.85 -5L5 C46 C45 C44 177.570 1.50 -5L5 C45 C46 H43 179.884 1.50 -5L5 C14 N16 C17 116.585 1.84 -5L5 C5 N31 C35 117.605 1.50 -5L5 C5 N31 C28 123.070 1.50 -5L5 C35 N31 C28 119.325 1.50 -5L5 C37 O15 C13 113.018 1.50 -5L5 C17 O18 C19 119.296 2.75 -5L5 C25 O29 C23 60.912 1.50 -5L5 C39 O30 C26 118.516 1.94 -5L5 C1 O34 C36 117.550 1.50 +5L5 C3 C4 C5 120.891 1.50 +5L5 C3 C4 H1 119.306 1.50 +5L5 C5 C4 H1 119.802 1.50 +5L5 C13 C14 N16 117.722 3.00 +5L5 C13 C14 C20 117.189 3.00 +5L5 N16 C14 C20 125.089 3.00 +5L5 C4 C5 N31 119.830 1.50 +5L5 C4 C5 C6 119.196 3.00 +5L5 N31 C5 C6 120.973 1.50 +5L5 C5 C6 C1 120.823 1.50 +5L5 C5 C6 CL33 120.077 2.37 +5L5 C1 C6 CL33 119.099 1.50 +5L5 C12 C11 C10 125.926 3.00 +5L5 C12 C11 H2 117.525 3.00 +5L5 C10 C11 H2 116.549 3.00 +5L5 C8 C7 C3 114.288 3.00 +5L5 C8 C7 H3 108.972 1.50 +5L5 C8 C7 H4 108.972 1.50 +5L5 C3 C7 H3 108.460 1.50 +5L5 C3 C7 H4 108.460 1.50 +5L5 H3 C7 H4 107.195 3.00 +5L5 C10 C8 C7 121.643 3.00 +5L5 C10 C8 C9 122.915 3.00 +5L5 C7 C8 C9 115.441 2.30 +5L5 C8 C9 H5 109.473 1.50 +5L5 C8 C9 H6 109.473 1.50 +5L5 C8 C9 H7 109.473 1.50 +5L5 H5 C9 H6 109.310 2.16 +5L5 H5 C9 H7 109.310 2.16 +5L5 H6 C9 H7 109.310 2.16 +5L5 C11 C10 C8 125.624 3.00 +5L5 C11 C10 H8 116.976 1.62 +5L5 C8 C10 H8 117.400 3.00 +5L5 C13 C12 C11 125.321 3.00 +5L5 C13 C12 H9 116.115 3.00 +5L5 C11 C12 H9 118.564 3.00 +5L5 O15 C13 C12 111.088 3.00 +5L5 O15 C13 C14 109.497 3.00 +5L5 O15 C13 H10 108.565 2.27 +5L5 C12 C13 C14 112.108 3.00 +5L5 C12 C13 H10 109.682 1.50 +5L5 C14 C13 H10 109.367 1.61 +5L5 C7 C3 C4 120.469 2.17 +5L5 C7 C3 C2 120.469 2.17 +5L5 C4 C3 C2 119.061 1.50 +5L5 C2 C1 C6 119.414 1.50 +5L5 C2 C1 O34 122.983 3.00 +5L5 C6 C1 O34 117.602 3.00 +5L5 N16 C17 O21 119.751 3.00 +5L5 N16 C17 O18 121.399 3.00 +5L5 O21 C17 O18 118.849 1.50 +5L5 C20 C19 O18 110.079 1.50 +5L5 C20 C19 C22 111.156 3.00 +5L5 C20 C19 H11 108.483 1.50 +5L5 O18 C19 C22 106.439 2.13 +5L5 O18 C19 H11 108.291 3.00 +5L5 C22 C19 H11 108.075 1.56 +5L5 C3 C2 C1 120.613 1.50 +5L5 C3 C2 H12 119.835 1.50 +5L5 C1 C2 H12 119.552 1.50 +5L5 C14 C20 C19 112.013 3.00 +5L5 C14 C20 H13 109.219 1.50 +5L5 C14 C20 H14 109.219 1.50 +5L5 C19 C20 H13 109.750 2.79 +5L5 C19 C20 H14 109.750 2.79 +5L5 H13 C20 H14 107.841 2.09 +5L5 C19 C22 C23 113.655 3.00 +5L5 C19 C22 C24 111.098 2.26 +5L5 C19 C22 H15 107.264 2.96 +5L5 C23 C22 C24 109.428 1.50 +5L5 C23 C22 H15 108.220 1.50 +5L5 C24 C22 H15 107.182 2.21 +5L5 C25 C23 C22 120.201 3.00 +5L5 C25 C23 O29 59.809 1.50 +5L5 C25 C23 H16 114.539 3.00 +5L5 C22 C23 O29 116.753 2.40 +5L5 C22 C23 H16 114.836 1.50 +5L5 O29 C23 H16 114.535 1.67 +5L5 C22 C24 H17 109.561 1.50 +5L5 C22 C24 H18 109.561 1.50 +5L5 C22 C24 H19 109.561 1.50 +5L5 H17 C24 H18 109.379 1.50 +5L5 H17 C24 H19 109.379 1.50 +5L5 H18 C24 H19 109.379 1.50 +5L5 C38 C25 C26 112.953 2.24 +5L5 C38 C25 C23 121.566 3.00 +5L5 C38 C25 O29 112.717 1.50 +5L5 C26 C25 C23 120.590 1.65 +5L5 C26 C25 O29 115.185 3.00 +5L5 C23 C25 O29 59.263 1.50 +5L5 O30 C26 C25 107.753 3.00 +5L5 O30 C26 C27 107.122 3.00 +5L5 O30 C26 H20 109.625 1.50 +5L5 C25 C26 C27 112.591 3.00 +5L5 C25 C26 H20 107.584 1.50 +5L5 C27 C26 H20 108.895 1.50 +5L5 C26 C27 C28 113.008 3.00 +5L5 C26 C27 H21 108.797 1.50 +5L5 C26 C27 H22 108.797 1.50 +5L5 C28 C27 H21 108.903 1.50 +5L5 C28 C27 H22 108.903 1.50 +5L5 H21 C27 H22 107.705 2.23 +5L5 N31 C28 C27 116.699 1.56 +5L5 N31 C28 O32 121.259 1.50 +5L5 C27 C28 O32 122.042 1.50 +5L5 N31 C35 H23 109.565 1.50 +5L5 N31 C35 H24 109.565 1.50 +5L5 N31 C35 H25 109.565 1.50 +5L5 H23 C35 H24 109.349 2.63 +5L5 H23 C35 H25 109.349 2.63 +5L5 H24 C35 H25 109.349 2.63 +5L5 O34 C36 H26 109.437 1.50 +5L5 O34 C36 H27 109.437 1.50 +5L5 O34 C36 H28 109.437 1.50 +5L5 H26 C36 H27 109.501 1.55 +5L5 H26 C36 H28 109.501 1.55 +5L5 H27 C36 H28 109.501 1.55 +5L5 O15 C37 H29 109.587 1.50 +5L5 O15 C37 H30 109.587 1.50 +5L5 O15 C37 H31 109.587 1.50 +5L5 H29 C37 H30 109.526 2.98 +5L5 H29 C37 H31 109.526 2.98 +5L5 H30 C37 H31 109.526 2.98 +5L5 C25 C38 H32 109.475 1.50 +5L5 C25 C38 H33 109.475 1.50 +5L5 C25 C38 H34 109.475 1.50 +5L5 H32 C38 H33 109.501 1.50 +5L5 H32 C38 H34 109.501 1.50 +5L5 H33 C38 H34 109.501 1.50 +5L5 C40 C39 O30 111.409 3.00 +5L5 C40 C39 O41 125.038 3.00 +5L5 O30 C39 O41 123.552 3.00 +5L5 C42 C40 C39 113.582 2.01 +5L5 C42 C40 H35 108.817 1.50 +5L5 C42 C40 H36 108.817 1.50 +5L5 C39 C40 H35 108.792 1.50 +5L5 C39 C40 H36 108.792 1.50 +5L5 H35 C40 H36 107.541 1.92 +5L5 C43 C42 C40 112.409 2.83 +5L5 C43 C42 H37 108.648 1.50 +5L5 C43 C42 H38 108.648 1.50 +5L5 C40 C42 H37 109.158 1.50 +5L5 C40 C42 H38 109.158 1.50 +5L5 H37 C42 H38 107.566 1.82 +5L5 C44 C43 C42 113.762 2.39 +5L5 C44 C43 H39 108.822 1.50 +5L5 C44 C43 H40 108.822 1.50 +5L5 C42 C43 H39 108.648 1.50 +5L5 C42 C43 H40 108.648 1.50 +5L5 H39 C43 H40 107.566 1.82 +5L5 C45 C44 C43 113.216 3.00 +5L5 C45 C44 H41 108.996 1.50 +5L5 C45 C44 H42 108.996 1.50 +5L5 C43 C44 H41 109.283 1.50 +5L5 C43 C44 H42 109.283 1.50 +5L5 H41 C44 H42 107.484 3.00 +5L5 C46 C45 C44 180.000 3.00 +5L5 C45 C46 H43 180.000 3.00 +5L5 C14 N16 C17 116.876 3.00 +5L5 C5 N31 C35 117.598 2.24 +5L5 C5 N31 C28 123.182 2.69 +5L5 C35 N31 C28 119.219 1.50 +5L5 C37 O15 C13 113.001 1.50 +5L5 C17 O18 C19 121.962 1.99 +5L5 C25 O29 C23 61.066 1.50 +5L5 C39 O30 C26 118.496 2.60 +5L5 C1 O34 C36 117.425 1.50 loop_ _chem_comp_tor.comp_id @@ -397,51 +492,49 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5L5 const_sp2_sp2_3 C7 C3 C4 C5 180.000 5.0 2 -5L5 const_24 H1 C4 C5 N31 0.000 10.0 2 -5L5 sp3_sp3_33 H10 C13 O15 C37 -60.000 10.0 3 -5L5 const_sp2_sp2_6 C1 C2 C3 C7 180.000 5.0 2 -5L5 const_11 O34 C1 C2 C3 180.000 10.0 2 -5L5 sp2_sp3_43 C5 N31 C35 H23 0.000 10.0 6 -5L5 sp2_sp2_4 O21 C17 N16 C14 180.000 5.0 2 -5L5 sp2_sp2_6 O21 C17 O18 C19 180.000 5.0 2 -5L5 sp3_sp3_7 C22 C19 C20 C14 -60.000 10.0 3 -5L5 sp3_sp3_71 O18 C19 C22 C23 60.000 10.0 3 -5L5 sp3_sp3_2 C22 C19 O18 C17 60.000 10.0 3 -5L5 sp3_sp3_109 C24 C22 C23 H16 -60.000 10.0 3 -5L5 sp3_sp3_115 C19 C22 C24 H19 60.000 10.0 3 -5L5 sp3_sp3_13 C22 C23 C25 C38 60.000 10.0 3 -5L5 sp3_sp3_123 C22 C23 O29 C25 60.000 10.0 3 -5L5 sp2_sp3_9 N16 C14 C13 H10 30.000 10.0 6 -5L5 sp2_sp3_42 C13 C14 C20 H14 60.000 10.0 6 -5L5 sp2_sp2_2 C13 C14 N16 C17 180.000 5.0 2 -5L5 sp3_sp3_88 C38 C25 C26 H20 60.000 10.0 3 -5L5 sp3_sp3_79 C26 C25 C38 H34 60.000 10.0 3 -5L5 sp3_sp3_23 C26 C25 O29 C23 180.000 10.0 3 -5L5 sp3_sp3_97 O30 C26 C27 H22 60.000 10.0 3 -5L5 sp2_sp2_21 C4 C5 N31 C28 180.000 5.0 2 -5L5 sp2_sp3_52 O32 C28 C27 H21 180.000 10.0 6 -5L5 sp2_sp2_30 O32 C28 N31 C35 180.000 5.0 2 -5L5 sp2_sp3_48 C28 N31 C35 H25 60.000 10.0 6 -5L5 sp3_sp3_67 H28 C36 O34 C1 180.000 10.0 3 -5L5 sp3_sp3_30 H31 C37 O15 C13 -60.000 10.0 3 -5L5 sp2_sp3_34 O41 C39 C40 H35 180.000 10.0 6 -5L5 sp3_sp3_61 C25 C26 O30 C39 180.000 10.0 3 -5L5 sp3_sp3_54 C39 C40 C42 H38 60.000 10.0 3 -5L5 const_20 N31 C5 C6 CL33 0.000 10.0 2 -5L5 sp2_sp2_24 C6 C5 N31 C35 180.000 5.0 2 -5L5 sp3_sp3_45 C40 C42 C43 H40 60.000 10.0 3 -5L5 sp3_sp3_36 C42 C43 C44 H42 60.000 10.0 3 -5L5 sp3_sp3_27 C46 C45 C44 H42 60.000 10.0 3 -5L5 sp3_sp3_26 C46 C45 C44 H41 -60.000 10.0 3 -5L5 const_16 O34 C1 C6 CL33 0.000 10.0 2 -5L5 sp2_sp2_13 H8 C10 C11 C12 0.000 5.0 2 -5L5 sp2_sp2_9 H2 C11 C12 C13 0.000 5.0 2 -5L5 sp2_sp3_22 C2 C3 C7 H3 -30.000 10.0 6 -5L5 sp2_sp3_16 C9 C8 C7 H3 180.000 10.0 6 -5L5 sp2_sp3_27 C10 C8 C9 H7 -120.000 10.0 6 -5L5 sp2_sp2_17 H8 C10 C8 C7 0.000 5.0 2 -5L5 sp2_sp3_3 C11 C12 C13 H10 -120.000 10.0 6 +5L5 const_0 C7 C3 C4 C5 180.000 0.0 1 +5L5 const_1 C3 C4 C5 N31 180.000 0.0 1 +5L5 sp3_sp3_1 C12 C13 O15 C37 180.000 10.0 3 +5L5 const_2 C1 C2 C3 C7 180.000 0.0 1 +5L5 const_3 O34 C1 C2 C3 180.000 0.0 1 +5L5 sp2_sp2_1 C2 C1 O34 C36 180.000 5.0 2 +5L5 sp2_sp2_2 O21 C17 N16 C14 180.000 5.0 1 +5L5 sp2_sp2_3 O21 C17 O18 C19 180.000 5.0 1 +5L5 sp3_sp3_2 C22 C19 C20 C14 -60.000 10.0 3 +5L5 sp3_sp3_3 C20 C19 C22 C24 -60.000 10.0 3 +5L5 sp2_sp3_1 C22 C19 O18 C17 60.000 20.0 3 +5L5 sp3_sp3_4 C24 C22 C23 C25 60.000 10.0 3 +5L5 sp3_sp3_5 C19 C22 C24 H17 180.000 10.0 3 +5L5 sp3_sp3_6 C22 C23 C25 C38 60.000 10.0 3 +5L5 sp3_sp3_7 H16 C23 O29 C25 -60.000 10.0 3 +5L5 sp2_sp3_2 N16 C14 C13 O15 150.000 20.0 6 +5L5 sp2_sp3_3 C13 C14 C20 C19 180.000 20.0 6 +5L5 sp2_sp2_4 C13 C14 N16 C17 180.000 5.0 1 +5L5 sp3_sp3_8 C38 C25 C26 O30 180.000 10.0 3 +5L5 sp3_sp3_9 C26 C25 C38 H32 180.000 10.0 3 +5L5 sp3_sp3_10 C38 C25 O29 C23 -60.000 10.0 3 +5L5 sp3_sp3_11 O30 C26 C27 C28 180.000 10.0 3 +5L5 sp2_sp3_4 C27 C26 O30 C39 -60.000 20.0 3 +5L5 sp2_sp3_5 N31 C28 C27 C26 120.000 20.0 6 +5L5 sp2_sp2_5 C27 C28 N31 C35 0.000 5.0 2 +5L5 sp2_sp3_6 C28 N31 C35 H23 180.000 20.0 6 +5L5 sp2_sp3_7 H26 C36 O34 C1 -60.000 20.0 3 +5L5 sp3_sp3_12 H29 C37 O15 C13 180.000 10.0 3 +5L5 sp2_sp3_8 O30 C39 C40 C42 120.000 20.0 6 +5L5 sp2_sp2_6 C40 C39 O30 C26 180.000 5.0 2 +5L5 sp3_sp3_13 C39 C40 C42 C43 180.000 10.0 3 +5L5 const_4 N31 C5 C6 CL33 0.000 0.0 1 +5L5 sp2_sp2_7 C4 C5 N31 C35 0.000 5.0 2 +5L5 sp3_sp3_14 C40 C42 C43 C44 180.000 10.0 3 +5L5 sp3_sp3_15 C42 C43 C44 C45 180.000 10.0 3 +5L5 const_5 O34 C1 C6 CL33 0.000 0.0 1 +5L5 sp2_sp2_8 C8 C10 C11 C12 180.000 5.0 2 +5L5 sp2_sp2_9 C10 C11 C12 C13 180.000 5.0 2 +5L5 sp2_sp3_9 C4 C3 C7 C8 -90.000 20.0 6 +5L5 sp2_sp3_10 C10 C8 C7 C3 120.000 20.0 6 +5L5 sp2_sp3_11 C10 C8 C9 H5 0.000 20.0 6 +5L5 sp2_sp2_10 C11 C10 C8 C7 180.000 5.0 2 +5L5 sp2_sp3_12 C11 C12 C13 O15 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -463,54 +556,75 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5L5 plan-1 C1 0.020 -5L5 plan-1 C2 0.020 -5L5 plan-1 C3 0.020 -5L5 plan-1 C4 0.020 -5L5 plan-1 C5 0.020 -5L5 plan-1 C6 0.020 -5L5 plan-1 C7 0.020 -5L5 plan-1 CL33 0.020 -5L5 plan-1 H1 0.020 -5L5 plan-1 H12 0.020 -5L5 plan-1 N31 0.020 -5L5 plan-1 O34 0.020 -5L5 plan-2 C13 0.020 -5L5 plan-2 C14 0.020 -5L5 plan-2 C20 0.020 -5L5 plan-2 N16 0.020 -5L5 plan-3 C10 0.020 -5L5 plan-3 C11 0.020 -5L5 plan-3 C12 0.020 -5L5 plan-3 H2 0.020 -5L5 plan-4 C10 0.020 -5L5 plan-4 C7 0.020 -5L5 plan-4 C8 0.020 -5L5 plan-4 C9 0.020 -5L5 plan-5 C10 0.020 -5L5 plan-5 C11 0.020 -5L5 plan-5 C8 0.020 -5L5 plan-5 H8 0.020 -5L5 plan-6 C11 0.020 -5L5 plan-6 C12 0.020 -5L5 plan-6 C13 0.020 -5L5 plan-6 H9 0.020 -5L5 plan-7 C17 0.020 -5L5 plan-7 N16 0.020 -5L5 plan-7 O18 0.020 -5L5 plan-7 O21 0.020 -5L5 plan-8 C27 0.020 -5L5 plan-8 C28 0.020 -5L5 plan-8 N31 0.020 -5L5 plan-8 O32 0.020 -5L5 plan-9 C39 0.020 -5L5 plan-9 C40 0.020 -5L5 plan-9 O30 0.020 -5L5 plan-9 O41 0.020 -5L5 plan-10 C28 0.020 -5L5 plan-10 C35 0.020 -5L5 plan-10 C5 0.020 -5L5 plan-10 N31 0.020 +5L5 plan-1 C1 0.020 +5L5 plan-1 C2 0.020 +5L5 plan-1 C3 0.020 +5L5 plan-1 C4 0.020 +5L5 plan-1 C5 0.020 +5L5 plan-1 C6 0.020 +5L5 plan-1 C7 0.020 +5L5 plan-1 CL33 0.020 +5L5 plan-1 H1 0.020 +5L5 plan-1 H12 0.020 +5L5 plan-1 N31 0.020 +5L5 plan-1 O34 0.020 +5L5 plan-2 C13 0.020 +5L5 plan-2 C14 0.020 +5L5 plan-2 C20 0.020 +5L5 plan-2 N16 0.020 +5L5 plan-3 C10 0.020 +5L5 plan-3 C11 0.020 +5L5 plan-3 C12 0.020 +5L5 plan-3 H2 0.020 +5L5 plan-4 C10 0.020 +5L5 plan-4 C7 0.020 +5L5 plan-4 C8 0.020 +5L5 plan-4 C9 0.020 +5L5 plan-5 C10 0.020 +5L5 plan-5 C11 0.020 +5L5 plan-5 C8 0.020 +5L5 plan-5 H8 0.020 +5L5 plan-6 C11 0.020 +5L5 plan-6 C12 0.020 +5L5 plan-6 C13 0.020 +5L5 plan-6 H9 0.020 +5L5 plan-7 C17 0.020 +5L5 plan-7 N16 0.020 +5L5 plan-7 O18 0.020 +5L5 plan-7 O21 0.020 +5L5 plan-8 C27 0.020 +5L5 plan-8 C28 0.020 +5L5 plan-8 N31 0.020 +5L5 plan-8 O32 0.020 +5L5 plan-9 C39 0.020 +5L5 plan-9 C40 0.020 +5L5 plan-9 O30 0.020 +5L5 plan-9 O41 0.020 +5L5 plan-10 C28 0.020 +5L5 plan-10 C35 0.020 +5L5 plan-10 C5 0.020 +5L5 plan-10 N31 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5L5 ring-1 C4 YES +5L5 ring-1 C5 YES +5L5 ring-1 C6 YES +5L5 ring-1 C3 YES +5L5 ring-1 C1 YES +5L5 ring-1 C2 YES +5L5 ring-2 C14 NO +5L5 ring-2 C17 NO +5L5 ring-2 C19 NO +5L5 ring-2 C20 NO +5L5 ring-2 N16 NO +5L5 ring-2 O18 NO +5L5 ring-3 C23 NO +5L5 ring-3 C25 NO +5L5 ring-3 O29 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -518,20 +632,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5L5 SMILES ACDLabs 12.01 C#CCCCCC(=O)OC1CC(=O)N(C)c2cc(CC(C)=CC=CC(OC)C=3CC(OC(=O)N=3)C(C)C3OC13C)cc(OC)c2Cl -5L5 InChI InChI 1.03 InChI=1S/C35H43ClN2O8/c1-8-9-10-11-15-31(40)45-29-20-30(39)38(5)25-17-23(18-28(43-7)32(25)36)16-21(2)13-12-14-26(42-6)24-19-27(44-34(41)37-24)22(3)33-35(29,4)46-33/h1,12-14,17-18,22,26-27,29,33H,9-11,15-16,19-20H2,2-7H3/b14-12+,21-13+/t22-,26-,27+,29+,33+,35+/m1/s1 -5L5 InChIKey InChI 1.03 CKZKHMVTTDYJIC-QMHWAGHOSA-N -5L5 SMILES_CANONICAL CACTVS 3.385 CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)CCCCC#C)[C@]3(C)O[C@H]3[C@H](C)[C@@H]4CC1=NC(=O)O4 -5L5 SMILES CACTVS 3.385 CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)CCCCC#C)[C]3(C)O[CH]3[CH](C)[CH]4CC1=NC(=O)O4 -5L5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@@H]1[C@@H]2CC(=NC(=O)O2)[C@@H](/C=C/C=C(/Cc3cc(c(c(c3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)CCCCC#C)C)\C)OC -5L5 SMILES "OpenEye OEToolkits" 2.0.7 CC1C2CC(=NC(=O)O2)C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)CCCCC#C)C)C)OC +5L5 SMILES ACDLabs 12.01 "C#CCCCCC(=O)OC1CC(=O)N(C)c2cc(CC(C)=CC=CC(OC)C=3CC(OC(=O)N=3)C(C)C3OC13C)cc(OC)c2Cl" +5L5 InChI InChI 1.03 "InChI=1S/C35H43ClN2O8/c1-8-9-10-11-15-31(40)45-29-20-30(39)38(5)25-17-23(18-28(43-7)32(25)36)16-21(2)13-12-14-26(42-6)24-19-27(44-34(41)37-24)22(3)33-35(29,4)46-33/h1,12-14,17-18,22,26-27,29,33H,9-11,15-16,19-20H2,2-7H3/b14-12+,21-13+/t22-,26-,27+,29+,33+,35+/m1/s1" +5L5 InChIKey InChI 1.03 CKZKHMVTTDYJIC-QMHWAGHOSA-N +5L5 SMILES_CANONICAL CACTVS 3.385 "CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)CCCCC#C)[C@]3(C)O[C@H]3[C@H](C)[C@@H]4CC1=NC(=O)O4" +5L5 SMILES CACTVS 3.385 "CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)CCCCC#C)[C]3(C)O[CH]3[CH](C)[CH]4CC1=NC(=O)O4" +5L5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1[C@@H]2CC(=NC(=O)O2)[C@@H](/C=C/C=C(/Cc3cc(c(c(c3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)CCCCC#C)C)\C)OC" +5L5 SMILES "OpenEye OEToolkits" 2.0.7 "CC1C2CC(=NC(=O)O2)C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)CCCCC#C)C)C)OC" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5L5 acedrg 243 "dictionary generator" -5L5 acedrg_database 11 "data source" -5L5 rdkit 2017.03.2 "Chemoinformatics tool" -5L5 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5L5 acedrg 326 "dictionary generator" +5L5 acedrg_database 12 "data source" +5L5 rdkit 2023.03.3 "Chemoinformatics tool" +5L5 servalcat 0.4.120 'optimization tool' diff --git a/5/5MT.cif b/5/5MT.cif index b42ef5e03..32965172f 100644 --- a/5/5MT.cif +++ b/5/5MT.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,132 +7,189 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5MT 5MT 4-azanyl-6-[[(1~{S})-1-[6-fluoranyl-1-(3-methylsulfonylphenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile NON-POLYMER 50 32 . -# +5MT 5MT "4-azanyl-6-[[(1~{S})-1-[6-fluoranyl-1-(3-methylsulfonylphenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile" NON-POLYMER 50 32 . + data_comp_5MT -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5MT C20 C CH3 0 17.315 21.968 18.654 -5MT S1 S S3 0 18.597 21.939 19.849 -5MT O1 O O 0 19.855 22.028 19.163 -5MT O2 O O 0 18.304 22.924 20.851 -5MT C18 C CR6 0 18.477 20.330 20.583 -5MT C19 C CR16 0 19.071 19.242 19.959 -5MT C17 C CR16 0 17.789 20.148 21.775 -5MT C16 C CR16 0 17.703 18.879 22.336 -5MT C15 C CR16 0 18.297 17.792 21.710 -5MT C14 C CR6 0 18.986 17.981 20.524 -5MT N5 N NT 0 19.600 16.865 19.866 -5MT C9 C CR56 0 19.180 16.343 18.637 -5MT C10 C CR16 0 18.159 16.686 17.759 -5MT C11 C CR6 0 18.031 15.936 16.613 -5MT F1 F F 0 17.040 16.243 15.727 -5MT C12 C CR16 0 18.876 14.870 16.316 -5MT C13 C CR16 0 19.889 14.533 17.191 -5MT C8 C CR56 0 20.046 15.276 18.367 -5MT N6 N NRD5 0 20.977 15.144 19.402 -5MT C7 C CR5 0 20.689 16.084 20.268 -5MT C6 C CH1 0 21.457 16.306 21.539 -5MT C21 C CH3 0 22.512 17.387 21.332 -5MT N4 N NH1 0 22.096 15.097 22.075 -5MT C2 C CR6 0 21.437 13.978 22.474 -5MT N2 N NRD6 0 20.181 14.102 22.944 -5MT C1 C CR16 0 19.562 12.986 23.332 -5MT N1 N NRD6 0 20.025 11.735 23.326 -5MT C4 C CR6 0 21.275 11.553 22.871 -5MT N3 N NH2 0 21.755 10.298 22.859 -5MT C3 C CR6 0 22.048 12.676 22.420 -5MT C5 C CSP 0 23.391 12.482 21.931 -5MT N7 N NSP 0 24.481 12.328 21.597 -5MT H1 H H 0 16.891 21.102 18.617 -5MT H2 H H 0 17.687 22.183 17.790 -5MT H3 H H 0 16.663 22.636 18.900 -5MT H4 H H 0 19.538 19.361 19.149 -5MT H5 H H 0 17.382 20.878 22.204 -5MT H6 H H 0 17.236 18.755 23.147 -5MT H7 H H 0 18.240 16.932 22.092 -5MT H8 H H 0 17.581 17.404 17.947 -5MT H9 H H 0 18.756 14.383 15.525 -5MT H10 H H 0 20.465 13.815 17.001 -5MT H11 H H 0 20.826 16.642 22.220 -5MT H12 H H 0 23.113 17.123 20.605 -5MT H13 H H 0 23.030 17.501 22.157 -5MT H14 H H 0 22.074 18.233 21.103 -5MT H15 H H 0 22.961 15.107 22.168 -5MT H16 H H 0 18.680 13.097 23.656 -5MT H17 H H 0 21.834 9.854 23.611 -5MT H18 H H 0 21.988 9.927 22.099 +5MT C20 C1 C CH3 0 17.056 21.697 18.563 +5MT S1 S1 S S3 0 18.306 21.901 19.777 +5MT O1 O1 O O 0 19.554 22.122 19.103 +5MT O2 O2 O O 0 17.865 22.896 20.713 +5MT C18 C2 C CR6 0 18.397 20.330 20.598 +5MT C19 C3 C CR16 0 18.961 19.255 19.940 +5MT C17 C4 C CR16 0 17.896 20.172 21.879 +5MT C16 C5 C CR16 0 17.987 18.930 22.488 +5MT C15 C6 C CR16 0 18.558 17.856 21.827 +5MT C14 C7 C CR6 0 19.111 18.034 20.571 +5MT N5 N1 N NH0 0 19.660 16.907 19.860 +5MT C9 C8 C CR56 0 19.320 16.507 18.558 +5MT C10 C9 C CR16 0 18.347 16.925 17.656 +5MT C11 C10 C CR6 0 18.286 16.252 16.472 +5MT F1 F1 F F 0 17.358 16.648 15.556 +5MT C12 C11 C CR16 0 19.106 15.188 16.133 +5MT C13 C12 C CR16 0 20.049 14.758 17.039 +5MT C8 C13 C CR56 0 20.153 15.422 18.261 +5MT N6 N2 N N20 0 21.020 15.186 19.321 +5MT C7 C14 C CR5 0 20.732 16.084 20.249 +5MT C6 C15 C CH1 0 21.521 16.101 21.532 +5MT C21 C16 C CH3 0 22.598 17.187 21.482 +5MT N4 N3 N NH1 0 22.065 14.783 21.883 +5MT C2 C17 C CR6 0 21.417 13.704 22.401 +5MT N2 N4 N N20 0 20.078 13.799 22.573 +5MT C1 C18 C CR16 0 19.476 12.731 23.082 +5MT N1 N5 N N20 0 20.007 11.573 23.453 +5MT C4 C19 C CR6 0 21.340 11.443 23.300 +5MT N3 N6 N NH2 0 21.883 10.268 23.677 +5MT C3 C20 C CR6 0 22.109 12.510 22.765 +5MT C5 C21 C CSP 0 23.528 12.381 22.599 +5MT N7 N7 N NSP 0 24.659 12.278 22.467 +5MT H1 H1 H H 0 16.207 21.543 19.001 +5MT H2 H2 H H 0 17.275 20.938 18.003 +5MT H3 H3 H H 0 17.003 22.497 18.021 +5MT H4 H4 H H 0 19.316 19.377 19.077 +5MT H5 H5 H H 0 17.501 20.890 22.331 +5MT H6 H6 H H 0 17.648 18.812 23.360 +5MT H7 H7 H H 0 18.623 17.020 22.254 +5MT H8 H8 H H 0 17.774 17.641 17.852 +5MT H9 H9 H H 0 19.017 14.766 15.305 +5MT H10 H10 H H 0 20.624 14.043 16.831 +5MT H11 H11 H H 0 20.905 16.368 22.255 +5MT H12 H12 H H 0 23.025 17.262 22.354 +5MT H13 H13 H H 0 22.189 18.040 21.248 +5MT H14 H14 H H 0 23.266 16.953 20.813 +5MT H15 H15 H H 0 22.919 14.702 21.698 +5MT H16 H16 H H 0 18.541 12.805 23.196 +5MT H17 H17 H H 0 21.368 9.638 24.002 +5MT H18 H18 H H 0 22.739 10.108 23.609 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5MT C20 C(SC[6a]OO)(H)3 +5MT S1 S(C[6a]C[6a]2)(CH3)(O)2 +5MT O1 O(SC[6a]CO) +5MT O2 O(SC[6a]CO) +5MT C18 C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,1|H<1>,1|N<3>} +5MT C19 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>} +5MT C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +5MT C16 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|N<3>,1|S<4>} +5MT C15 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +5MT C14 C[6a](N[5a]C[5a,6a]C[5a])(C[6a]C[6a]H)2{1|C<4>,1|H<1>,1|N<2>,1|S<4>,3|C<3>} +5MT N5 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){3|H<1>,4|C<3>} +5MT C9 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,1|F<1>,1|H<1>,3|C<3>} +5MT C10 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]F)(H){1|H<1>,1|N<2>,3|C<3>} +5MT C11 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(F){1|C<3>,1|H<1>,1|N<3>} +5MT F1 F(C[6a]C[6a]2) +5MT C12 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]F)(H){1|C<3>,1|H<1>,1|N<2>} +5MT C13 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|F<1>,1|N<3>,2|C<3>} +5MT C8 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>} +5MT N6 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,3|C<3>} +5MT C7 C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CCHN){4|C<3>} +5MT C6 C(C[5a]N[5a]2)(NC[6a]H)(CH3)(H) +5MT C21 C(CC[5a]HN)(H)3 +5MT N4 N(C[6a]C[6a]N[6a])(CC[5a]CH)(H) +5MT C2 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NCH){1|H<1>,1|N<2>,1|N<3>} +5MT N2 N[6a](C[6a]C[6a]N)(C[6a]N[6a]H){1|C<2>,1|C<3>} +5MT C1 C[6a](N[6a]C[6a])2(H){1|C<3>,2|N<3>} +5MT N1 N[6a](C[6a]C[6a]N)(C[6a]N[6a]H){1|C<2>,1|C<3>} +5MT C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|H<1>,1|N<2>,1|N<3>} +5MT N3 N(C[6a]C[6a]N[6a])(H)2 +5MT C3 C[6a](C[6a]N[6a]N)2(CN){1|C<3>} +5MT C5 C(C[6a]C[6a]2)(N) +5MT N7 N(CC[6a]) +5MT H1 H(CHHS) +5MT H2 H(CHHS) +5MT H3 H(CHHS) +5MT H4 H(C[6a]C[6a]2) +5MT H5 H(C[6a]C[6a]2) +5MT H6 H(C[6a]C[6a]2) +5MT H7 H(C[6a]C[6a]2) +5MT H8 H(C[6a]C[5a,6a]C[6a]) +5MT H9 H(C[6a]C[6a]2) +5MT H10 H(C[6a]C[5a,6a]C[6a]) +5MT H11 H(CC[5a]CN) +5MT H12 H(CCHH) +5MT H13 H(CCHH) +5MT H14 H(CCHH) +5MT H15 H(NC[6a]C) +5MT H16 H(C[6a]N[6a]2) +5MT H17 H(NC[6a]H) +5MT H18 H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5MT C11 F1 SINGLE n 1.364 0.0100 1.364 0.0100 -5MT C11 C12 SINGLE y 1.388 0.0100 1.388 0.0100 -5MT C12 C13 DOUBLE y 1.371 0.0115 1.371 0.0115 -5MT C10 C11 DOUBLE y 1.374 0.0107 1.374 0.0107 -5MT C13 C8 SINGLE y 1.393 0.0100 1.393 0.0100 -5MT C9 C10 SINGLE y 1.389 0.0100 1.389 0.0100 -5MT C9 C8 DOUBLE y 1.399 0.0100 1.399 0.0100 -5MT C8 N6 SINGLE y 1.395 0.0100 1.395 0.0100 -5MT N5 C9 SINGLE y 1.404 0.0105 1.404 0.0105 -5MT S1 O1 DOUBLE n 1.435 0.0100 1.435 0.0100 -5MT N6 C7 DOUBLE y 1.307 0.0100 1.307 0.0100 -5MT N5 C7 SINGLE y 1.396 0.0161 1.396 0.0161 -5MT C14 N5 SINGLE n 1.433 0.0100 1.433 0.0100 -5MT C20 S1 SINGLE n 1.753 0.0100 1.753 0.0100 -5MT C19 C14 SINGLE y 1.381 0.0100 1.381 0.0100 -5MT C18 C19 DOUBLE y 1.385 0.0100 1.385 0.0100 -5MT C7 C6 SINGLE n 1.499 0.0100 1.499 0.0100 -5MT S1 C18 SINGLE n 1.771 0.0112 1.771 0.0112 -5MT S1 O2 DOUBLE n 1.435 0.0100 1.435 0.0100 -5MT C15 C14 DOUBLE y 1.380 0.0100 1.380 0.0100 -5MT C18 C17 SINGLE y 1.385 0.0100 1.385 0.0100 -5MT C16 C15 SINGLE y 1.384 0.0100 1.384 0.0100 -5MT C6 C21 SINGLE n 1.524 0.0100 1.524 0.0100 -5MT C17 C16 DOUBLE y 1.386 0.0100 1.386 0.0100 -5MT C6 N4 SINGLE n 1.460 0.0143 1.460 0.0143 -5MT N4 C2 SINGLE n 1.347 0.0155 1.347 0.0155 -5MT C2 N2 DOUBLE y 1.341 0.0100 1.341 0.0100 -5MT N2 C1 SINGLE y 1.329 0.0101 1.329 0.0101 -5MT C2 C3 SINGLE y 1.433 0.0100 1.433 0.0100 -5MT C1 N1 DOUBLE y 1.329 0.0101 1.329 0.0101 -5MT C3 C5 SINGLE n 1.440 0.0102 1.440 0.0102 -5MT C4 C3 DOUBLE y 1.433 0.0100 1.433 0.0100 -5MT C5 N7 TRIPLE n 1.149 0.0200 1.149 0.0200 -5MT N1 C4 SINGLE y 1.339 0.0100 1.339 0.0100 -5MT C4 N3 SINGLE n 1.343 0.0100 1.343 0.0100 -5MT C20 H1 SINGLE n 1.089 0.0100 0.965 0.0106 -5MT C20 H2 SINGLE n 1.089 0.0100 0.965 0.0106 -5MT C20 H3 SINGLE n 1.089 0.0100 0.965 0.0106 -5MT C19 H4 SINGLE n 1.082 0.0130 0.943 0.0168 -5MT C17 H5 SINGLE n 1.082 0.0130 0.940 0.0163 -5MT C16 H6 SINGLE n 1.082 0.0130 0.944 0.0168 -5MT C15 H7 SINGLE n 1.082 0.0130 0.942 0.0181 -5MT C10 H8 SINGLE n 1.082 0.0130 0.941 0.0170 -5MT C12 H9 SINGLE n 1.082 0.0130 0.937 0.0102 -5MT C13 H10 SINGLE n 1.082 0.0130 0.940 0.0191 -5MT C6 H11 SINGLE n 1.089 0.0100 0.989 0.0189 -5MT C21 H12 SINGLE n 1.089 0.0100 0.980 0.0100 -5MT C21 H13 SINGLE n 1.089 0.0100 0.980 0.0100 -5MT C21 H14 SINGLE n 1.089 0.0100 0.980 0.0100 -5MT N4 H15 SINGLE n 1.016 0.0100 0.870 0.0200 -5MT C1 H16 SINGLE n 1.082 0.0130 0.946 0.0100 -5MT N3 H17 SINGLE n 1.016 0.0100 0.877 0.0200 -5MT N3 H18 SINGLE n 1.016 0.0100 0.877 0.0200 +5MT C11 F1 SINGLE n 1.363 0.0100 1.363 0.0100 +5MT C11 C12 SINGLE y 1.387 0.0100 1.387 0.0100 +5MT C12 C13 DOUBLE y 1.378 0.0106 1.378 0.0106 +5MT C10 C11 DOUBLE y 1.365 0.0100 1.365 0.0100 +5MT C13 C8 SINGLE y 1.393 0.0100 1.393 0.0100 +5MT C9 C10 SINGLE y 1.388 0.0100 1.388 0.0100 +5MT C9 C8 DOUBLE y 1.399 0.0100 1.399 0.0100 +5MT C8 N6 SINGLE y 1.394 0.0100 1.394 0.0100 +5MT N5 C9 SINGLE y 1.394 0.0115 1.394 0.0115 +5MT S1 O1 DOUBLE n 1.435 0.0100 1.435 0.0100 +5MT N6 C7 DOUBLE y 1.322 0.0179 1.322 0.0179 +5MT N5 C7 SINGLE y 1.385 0.0154 1.385 0.0154 +5MT C14 N5 SINGLE n 1.432 0.0100 1.432 0.0100 +5MT C20 S1 SINGLE n 1.754 0.0100 1.754 0.0100 +5MT C19 C14 SINGLE y 1.381 0.0100 1.381 0.0100 +5MT C18 C19 DOUBLE y 1.381 0.0100 1.381 0.0100 +5MT C7 C6 SINGLE n 1.501 0.0100 1.501 0.0100 +5MT S1 C18 SINGLE n 1.771 0.0102 1.771 0.0102 +5MT S1 O2 DOUBLE n 1.435 0.0100 1.435 0.0100 +5MT C15 C14 DOUBLE y 1.381 0.0100 1.381 0.0100 +5MT C18 C17 SINGLE y 1.384 0.0100 1.384 0.0100 +5MT C16 C15 SINGLE y 1.384 0.0100 1.384 0.0100 +5MT C6 C21 SINGLE n 1.527 0.0114 1.527 0.0114 +5MT C17 C16 DOUBLE y 1.386 0.0100 1.386 0.0100 +5MT C6 N4 SINGLE n 1.454 0.0136 1.454 0.0136 +5MT N4 C2 SINGLE n 1.347 0.0136 1.347 0.0136 +5MT C2 N2 DOUBLE y 1.349 0.0100 1.349 0.0100 +5MT N2 C1 SINGLE y 1.328 0.0100 1.328 0.0100 +5MT C2 C3 SINGLE y 1.418 0.0136 1.418 0.0136 +5MT C1 N1 DOUBLE y 1.328 0.0100 1.328 0.0100 +5MT C3 C5 SINGLE n 1.433 0.0100 1.433 0.0100 +5MT C4 C3 DOUBLE y 1.415 0.0120 1.415 0.0120 +5MT C5 N7 TRIPLE n 1.143 0.0104 1.143 0.0104 +5MT N1 C4 SINGLE y 1.349 0.0100 1.349 0.0100 +5MT C4 N3 SINGLE n 1.345 0.0100 1.345 0.0100 +5MT C20 H1 SINGLE n 1.092 0.0100 0.968 0.0130 +5MT C20 H2 SINGLE n 1.092 0.0100 0.968 0.0130 +5MT C20 H3 SINGLE n 1.092 0.0100 0.968 0.0130 +5MT C19 H4 SINGLE n 1.085 0.0150 0.942 0.0153 +5MT C17 H5 SINGLE n 1.085 0.0150 0.937 0.0168 +5MT C16 H6 SINGLE n 1.085 0.0150 0.942 0.0160 +5MT C15 H7 SINGLE n 1.085 0.0150 0.941 0.0160 +5MT C10 H8 SINGLE n 1.085 0.0150 0.938 0.0100 +5MT C12 H9 SINGLE n 1.085 0.0150 0.934 0.0133 +5MT C13 H10 SINGLE n 1.085 0.0150 0.941 0.0169 +5MT C6 H11 SINGLE n 1.092 0.0100 0.991 0.0169 +5MT C21 H12 SINGLE n 1.092 0.0100 0.974 0.0100 +5MT C21 H13 SINGLE n 1.092 0.0100 0.974 0.0100 +5MT C21 H14 SINGLE n 1.092 0.0100 0.974 0.0100 +5MT N4 H15 SINGLE n 1.013 0.0120 0.877 0.0200 +5MT C1 H16 SINGLE n 1.085 0.0150 0.945 0.0100 +5MT N3 H17 SINGLE n 1.013 0.0120 0.875 0.0200 +5MT N3 H18 SINGLE n 1.013 0.0120 0.875 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -141,94 +197,95 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5MT S1 C20 H1 109.379 1.50 -5MT S1 C20 H2 109.379 1.50 -5MT S1 C20 H3 109.379 1.50 -5MT H1 C20 H2 109.535 1.86 -5MT H1 C20 H3 109.535 1.86 -5MT H2 C20 H3 109.535 1.86 -5MT O1 S1 C20 108.393 1.50 -5MT O1 S1 C18 108.209 1.50 -5MT O1 S1 O2 118.198 1.50 -5MT C20 S1 C18 104.460 1.50 -5MT C20 S1 O2 108.393 1.50 -5MT C18 S1 O2 108.209 1.50 -5MT C19 C18 S1 119.777 1.50 -5MT C19 C18 C17 120.258 1.50 -5MT S1 C18 C17 119.965 1.50 -5MT C14 C19 C18 120.577 1.50 -5MT C14 C19 H4 119.728 1.50 -5MT C18 C19 H4 119.695 1.50 -5MT C18 C17 C16 119.846 1.50 -5MT C18 C17 H5 120.166 1.50 -5MT C16 C17 H5 119.988 1.50 -5MT C15 C16 C17 119.965 1.50 -5MT C15 C16 H6 119.954 1.50 -5MT C17 C16 H6 120.081 1.50 -5MT C14 C15 C16 119.021 1.50 -5MT C14 C15 H7 120.366 1.50 -5MT C16 C15 H7 120.612 1.50 -5MT N5 C14 C19 119.833 1.50 -5MT N5 C14 C15 119.838 1.50 -5MT C19 C14 C15 120.333 1.50 -5MT C9 N5 C7 107.594 1.50 -5MT C9 N5 C14 123.922 1.61 -5MT C7 N5 C14 124.897 2.56 -5MT C10 C9 C8 121.562 1.50 -5MT C10 C9 N5 131.919 1.50 -5MT C8 C9 N5 106.519 1.50 -5MT C11 C10 C9 118.649 1.50 -5MT C11 C10 H8 121.077 1.50 -5MT C9 C10 H8 120.274 1.50 -5MT F1 C11 C12 118.016 1.50 -5MT F1 C11 C10 118.746 1.50 -5MT C12 C11 C10 123.238 1.50 -5MT C11 C12 C13 119.139 1.50 -5MT C11 C12 H9 120.374 1.50 -5MT C13 C12 H9 120.487 1.50 -5MT C12 C13 C8 117.783 1.50 -5MT C12 C13 H10 121.170 1.50 -5MT C8 C13 H10 121.047 1.50 -5MT C13 C8 C9 119.634 1.50 -5MT C13 C8 N6 130.174 1.50 -5MT C9 C8 N6 110.186 1.50 -5MT C8 N6 C7 105.084 1.50 -5MT N6 C7 N5 113.318 1.94 -5MT N6 C7 C6 123.341 3.00 -5MT N5 C7 C6 123.341 1.62 -5MT C7 C6 C21 110.747 2.16 -5MT C7 C6 N4 112.515 2.05 -5MT C7 C6 H11 107.458 1.50 -5MT C21 C6 N4 108.712 2.04 -5MT C21 C6 H11 107.297 1.50 -5MT N4 C6 H11 108.020 1.50 -5MT C6 C21 H12 109.570 1.50 -5MT C6 C21 H13 109.570 1.50 -5MT C6 C21 H14 109.570 1.50 -5MT H12 C21 H13 109.466 1.50 -5MT H12 C21 H14 109.466 1.50 -5MT H13 C21 H14 109.466 1.50 -5MT C6 N4 C2 124.343 1.50 -5MT C6 N4 H15 118.193 1.76 -5MT C2 N4 H15 117.463 1.50 -5MT N4 C2 N2 118.673 1.87 -5MT N4 C2 C3 120.952 1.50 -5MT N2 C2 C3 120.374 1.50 -5MT C2 N2 C1 116.032 1.50 -5MT N2 C1 N1 127.896 1.50 -5MT N2 C1 H16 116.052 1.50 -5MT N1 C1 H16 116.052 1.50 -5MT C1 N1 C4 116.032 1.50 -5MT C3 C4 N1 120.374 1.50 -5MT C3 C4 N3 121.930 1.50 -5MT N1 C4 N3 117.696 1.55 -5MT C4 N3 H17 119.860 1.50 -5MT C4 N3 H18 119.860 1.50 -5MT H17 N3 H18 120.280 1.85 -5MT C2 C3 C5 120.354 2.02 -5MT C2 C3 C4 119.291 1.50 -5MT C5 C3 C4 120.354 2.02 -5MT C3 C5 N7 177.968 1.50 +5MT S1 C20 H1 109.290 1.50 +5MT S1 C20 H2 109.290 1.50 +5MT S1 C20 H3 109.290 1.50 +5MT H1 C20 H2 109.616 2.70 +5MT H1 C20 H3 109.616 2.70 +5MT H2 C20 H3 109.616 2.70 +5MT O1 S1 C20 108.430 1.50 +5MT O1 S1 C18 108.143 1.50 +5MT O1 S1 O2 118.213 1.50 +5MT C20 S1 C18 104.471 1.50 +5MT C20 S1 O2 108.430 1.50 +5MT C18 S1 O2 108.143 1.50 +5MT C19 C18 S1 119.665 1.50 +5MT C19 C18 C17 120.467 1.50 +5MT S1 C18 C17 119.868 1.50 +5MT C14 C19 C18 120.827 1.94 +5MT C14 C19 H4 119.578 1.50 +5MT C18 C19 H4 119.594 1.50 +5MT C18 C17 C16 118.841 1.50 +5MT C18 C17 H5 120.658 1.50 +5MT C16 C17 H5 120.501 1.50 +5MT C15 C16 C17 120.138 1.50 +5MT C15 C16 H6 119.880 1.50 +5MT C17 C16 H6 119.982 1.50 +5MT C14 C15 C16 119.249 1.50 +5MT C14 C15 H7 120.266 1.50 +5MT C16 C15 H7 120.485 1.50 +5MT N5 C14 C19 119.761 1.50 +5MT N5 C14 C15 119.761 1.50 +5MT C19 C14 C15 120.478 1.50 +5MT C9 N5 C7 106.638 1.50 +5MT C9 N5 C14 125.581 3.00 +5MT C7 N5 C14 127.781 1.50 +5MT C10 C9 C8 121.396 1.50 +5MT C10 C9 N5 132.748 1.50 +5MT C8 C9 N5 105.856 1.50 +5MT C11 C10 C9 116.335 1.50 +5MT C11 C10 H8 122.358 1.50 +5MT C9 C10 H8 121.307 1.50 +5MT F1 C11 C12 117.364 1.50 +5MT F1 C11 C10 117.889 1.50 +5MT C12 C11 C10 124.747 1.50 +5MT C11 C12 C13 119.361 1.50 +5MT C11 C12 H9 120.309 1.50 +5MT C13 C12 H9 120.329 1.50 +5MT C12 C13 C8 118.332 1.50 +5MT C12 C13 H10 120.820 1.50 +5MT C8 C13 H10 120.849 1.50 +5MT C13 C8 C9 119.829 1.50 +5MT C13 C8 N6 129.898 1.50 +5MT C9 C8 N6 110.273 1.50 +5MT C8 N6 C7 105.909 1.50 +5MT N6 C7 N5 111.324 1.50 +5MT N6 C7 C6 124.452 3.00 +5MT N5 C7 C6 124.224 3.00 +5MT C7 C6 C21 111.839 2.49 +5MT C7 C6 N4 111.325 3.00 +5MT C7 C6 H11 107.097 1.55 +5MT C21 C6 N4 109.130 2.92 +5MT C21 C6 H11 107.236 2.84 +5MT N4 C6 H11 107.804 1.50 +5MT C6 C21 H12 109.569 1.50 +5MT C6 C21 H13 109.569 1.50 +5MT C6 C21 H14 109.569 1.50 +5MT H12 C21 H13 109.469 1.50 +5MT H12 C21 H14 109.469 1.50 +5MT H13 C21 H14 109.469 1.50 +5MT C6 N4 C2 125.893 2.96 +5MT C6 N4 H15 115.146 3.00 +5MT C2 N4 H15 118.961 3.00 +5MT N4 C2 N2 117.589 3.00 +5MT N4 C2 C3 121.557 1.50 +5MT N2 C2 C3 120.854 1.50 +5MT C2 N2 C1 114.950 1.50 +5MT N2 C1 N1 128.636 1.50 +5MT N2 C1 H16 115.682 2.55 +5MT N1 C1 H16 115.682 2.55 +5MT C1 N1 C4 116.733 1.50 +5MT C3 C4 N1 120.854 1.50 +5MT C3 C4 N3 121.631 1.50 +5MT N1 C4 N3 117.515 2.17 +5MT C4 N3 H17 119.897 3.00 +5MT C4 N3 H18 119.897 3.00 +5MT H17 N3 H18 120.206 3.00 +5MT C2 C3 C5 121.013 3.00 +5MT C2 C3 C4 117.974 2.02 +5MT C5 C3 C4 121.013 3.00 +5MT C3 C5 N7 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -239,37 +296,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5MT sp3_sp3_1 H1 C20 S1 O1 180.000 10.0 3 -5MT const_55 C10 C9 N5 C7 180.000 10.0 2 -5MT const_67 C6 C7 N5 C9 180.000 10.0 2 -5MT const_sp2_sp2_1 C11 C10 C9 C8 0.000 5.0 2 -5MT const_57 C13 C8 C9 C10 0.000 10.0 2 -5MT const_sp2_sp2_6 C9 C10 C11 F1 180.000 5.0 2 -5MT const_11 F1 C11 C12 C13 180.000 10.0 2 -5MT const_13 C11 C12 C13 C8 0.000 10.0 2 -5MT const_17 C12 C13 C8 C9 0.000 10.0 2 -5MT const_62 C13 C8 N6 C7 180.000 10.0 2 -5MT const_64 C6 C7 N6 C8 180.000 10.0 2 -5MT sp2_sp3_1 N6 C7 C6 C21 150.000 10.0 6 -5MT sp2_sp3_8 C19 C18 S1 O1 -90.000 10.0 6 -5MT sp3_sp3_11 H12 C21 C6 N4 -60.000 10.0 3 -5MT sp2_sp3_14 C2 N4 C6 C21 120.000 10.0 6 -5MT sp2_sp2_7 N2 C2 N4 C6 0.000 5.0 2 -5MT const_42 N4 C2 N2 C1 180.000 10.0 2 -5MT const_76 N4 C2 C3 C5 0.000 10.0 2 -5MT const_43 N1 C1 N2 C2 0.000 10.0 2 -5MT const_45 N2 C1 N1 C4 0.000 10.0 2 -5MT const_48 N3 C4 N1 C1 180.000 10.0 2 -5MT sp2_sp2_9 C3 C4 N3 H17 180.000 5.0 2 -5MT const_52 C5 C3 C4 N3 0.000 10.0 2 -5MT other_tor_1 N7 C5 C3 C2 90.000 10.0 1 -5MT const_23 S1 C18 C19 C14 180.000 10.0 2 -5MT const_70 C16 C17 C18 S1 180.000 10.0 2 -5MT const_27 N5 C14 C19 C18 180.000 10.0 2 -5MT const_37 C15 C16 C17 C18 0.000 10.0 2 -5MT const_33 C14 C15 C16 C17 0.000 10.0 2 -5MT const_31 N5 C14 C15 C16 180.000 10.0 2 -5MT sp2_sp2_1 C19 C14 N5 C9 180.000 5.0 2 +5MT sp3_sp3_1 H1 C20 S1 O1 180.000 10.0 3 +5MT const_0 C10 C9 N5 C7 180.000 0.0 1 +5MT const_1 C6 C7 N5 C9 180.000 0.0 1 +5MT const_2 C11 C10 C9 C8 0.000 0.0 1 +5MT const_3 C13 C8 C9 C10 0.000 0.0 1 +5MT const_4 C9 C10 C11 F1 180.000 0.0 1 +5MT const_5 F1 C11 C12 C13 180.000 0.0 1 +5MT const_6 C11 C12 C13 C8 0.000 0.0 1 +5MT const_7 C12 C13 C8 C9 0.000 0.0 1 +5MT const_8 C13 C8 N6 C7 180.000 0.0 1 +5MT const_9 C6 C7 N6 C8 180.000 0.0 1 +5MT sp2_sp3_1 N6 C7 C6 C21 150.000 20.0 6 +5MT sp2_sp3_2 C19 C18 S1 O1 -90.000 20.0 6 +5MT sp3_sp3_2 H12 C21 C6 N4 -60.000 10.0 3 +5MT sp2_sp3_3 C2 N4 C6 C21 120.000 20.0 6 +5MT sp2_sp2_1 N2 C2 N4 C6 0.000 5.0 2 +5MT const_10 N4 C2 N2 C1 180.000 0.0 1 +5MT const_11 N4 C2 C3 C5 0.000 0.0 1 +5MT const_12 N1 C1 N2 C2 0.000 0.0 1 +5MT const_13 N2 C1 N1 C4 0.000 0.0 1 +5MT const_14 N3 C4 N1 C1 180.000 0.0 1 +5MT sp2_sp2_2 C3 C4 N3 H17 180.000 5.0 2 +5MT const_15 C5 C3 C4 N3 0.000 0.0 1 +5MT const_16 S1 C18 C19 C14 180.000 0.0 1 +5MT const_17 C16 C17 C18 S1 180.000 0.0 1 +5MT const_18 N5 C14 C19 C18 180.000 0.0 1 +5MT const_19 C15 C16 C17 C18 0.000 0.0 1 +5MT const_20 C14 C15 C16 C17 0.000 0.0 1 +5MT const_21 N5 C14 C15 C16 180.000 0.0 1 +5MT sp2_sp2_3 C19 C14 N5 C9 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -278,76 +335,114 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -5MT chir_1 S1 O1 O2 C18 both -5MT chir_2 C6 N4 C7 C21 positive +5MT chir_1 C6 N4 C7 C21 positive +5MT chir_2 S1 O1 O2 C18 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5MT plan-1 C10 0.020 -5MT plan-1 C11 0.020 -5MT plan-1 C12 0.020 -5MT plan-1 C13 0.020 -5MT plan-1 C14 0.020 -5MT plan-1 C6 0.020 -5MT plan-1 C7 0.020 -5MT plan-1 C8 0.020 -5MT plan-1 C9 0.020 -5MT plan-1 F1 0.020 -5MT plan-1 H10 0.020 -5MT plan-1 H8 0.020 -5MT plan-1 H9 0.020 -5MT plan-1 N5 0.020 -5MT plan-1 N6 0.020 -5MT plan-2 C1 0.020 -5MT plan-2 C2 0.020 -5MT plan-2 C3 0.020 -5MT plan-2 C4 0.020 -5MT plan-2 C5 0.020 -5MT plan-2 H16 0.020 -5MT plan-2 N1 0.020 -5MT plan-2 N2 0.020 -5MT plan-2 N3 0.020 -5MT plan-2 N4 0.020 -5MT plan-3 C14 0.020 -5MT plan-3 C15 0.020 -5MT plan-3 C16 0.020 -5MT plan-3 C17 0.020 -5MT plan-3 C18 0.020 -5MT plan-3 C19 0.020 -5MT plan-3 H4 0.020 -5MT plan-3 H5 0.020 -5MT plan-3 H6 0.020 -5MT plan-3 H7 0.020 -5MT plan-3 N5 0.020 -5MT plan-3 S1 0.020 -5MT plan-4 C2 0.020 -5MT plan-4 C6 0.020 -5MT plan-4 H15 0.020 -5MT plan-4 N4 0.020 -5MT plan-5 C4 0.020 -5MT plan-5 H17 0.020 -5MT plan-5 H18 0.020 -5MT plan-5 N3 0.020 +5MT plan-1 C10 0.020 +5MT plan-1 C13 0.020 +5MT plan-1 C14 0.020 +5MT plan-1 C6 0.020 +5MT plan-1 C7 0.020 +5MT plan-1 C8 0.020 +5MT plan-1 C9 0.020 +5MT plan-1 N5 0.020 +5MT plan-1 N6 0.020 +5MT plan-2 C10 0.020 +5MT plan-2 C11 0.020 +5MT plan-2 C12 0.020 +5MT plan-2 C13 0.020 +5MT plan-2 C8 0.020 +5MT plan-2 C9 0.020 +5MT plan-2 F1 0.020 +5MT plan-2 H10 0.020 +5MT plan-2 H8 0.020 +5MT plan-2 H9 0.020 +5MT plan-2 N5 0.020 +5MT plan-2 N6 0.020 +5MT plan-3 C1 0.020 +5MT plan-3 C2 0.020 +5MT plan-3 C3 0.020 +5MT plan-3 C4 0.020 +5MT plan-3 C5 0.020 +5MT plan-3 H16 0.020 +5MT plan-3 N1 0.020 +5MT plan-3 N2 0.020 +5MT plan-3 N3 0.020 +5MT plan-3 N4 0.020 +5MT plan-4 C14 0.020 +5MT plan-4 C15 0.020 +5MT plan-4 C16 0.020 +5MT plan-4 C17 0.020 +5MT plan-4 C18 0.020 +5MT plan-4 C19 0.020 +5MT plan-4 H4 0.020 +5MT plan-4 H5 0.020 +5MT plan-4 H6 0.020 +5MT plan-4 H7 0.020 +5MT plan-4 N5 0.020 +5MT plan-4 S1 0.020 +5MT plan-5 C2 0.020 +5MT plan-5 C6 0.020 +5MT plan-5 H15 0.020 +5MT plan-5 N4 0.020 +5MT plan-6 C4 0.020 +5MT plan-6 H17 0.020 +5MT plan-6 H18 0.020 +5MT plan-6 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5MT ring-1 N5 YES +5MT ring-1 C9 YES +5MT ring-1 C8 YES +5MT ring-1 N6 YES +5MT ring-1 C7 YES +5MT ring-2 C9 YES +5MT ring-2 C10 YES +5MT ring-2 C11 YES +5MT ring-2 C12 YES +5MT ring-2 C13 YES +5MT ring-2 C8 YES +5MT ring-3 C2 YES +5MT ring-3 N2 YES +5MT ring-3 C1 YES +5MT ring-3 N1 YES +5MT ring-3 C4 YES +5MT ring-3 C3 YES +5MT ring-4 C18 YES +5MT ring-4 C19 YES +5MT ring-4 C17 YES +5MT ring-4 C16 YES +5MT ring-4 C15 YES +5MT ring-4 C14 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5MT InChI InChI 1.03 InChI=1S/C21H18FN7O2S/c1-12(27-20-16(10-23)19(24)25-11-26-20)21-28-17-7-6-13(22)8-18(17)29(21)14-4-3-5-15(9-14)32(2,30)31/h3-9,11-12H,1-2H3,(H3,24,25,26,27)/t12-/m0/s1 -5MT InChIKey InChI 1.03 ARGMEIUNNDIMNN-LBPRGKRZSA-N -5MT SMILES_CANONICAL CACTVS 3.385 C[C@H](Nc1ncnc(N)c1C#N)c2nc3ccc(F)cc3n2c4cccc(c4)[S](C)(=O)=O -5MT SMILES CACTVS 3.385 C[CH](Nc1ncnc(N)c1C#N)c2nc3ccc(F)cc3n2c4cccc(c4)[S](C)(=O)=O -5MT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 C[C@@H](c1nc2ccc(cc2n1c3cccc(c3)S(=O)(=O)C)F)Nc4c(c(ncn4)N)C#N -5MT SMILES "OpenEye OEToolkits" 2.0.4 CC(c1nc2ccc(cc2n1c3cccc(c3)S(=O)(=O)C)F)Nc4c(c(ncn4)N)C#N +5MT InChI InChI 1.03 "InChI=1S/C21H18FN7O2S/c1-12(27-20-16(10-23)19(24)25-11-26-20)21-28-17-7-6-13(22)8-18(17)29(21)14-4-3-5-15(9-14)32(2,30)31/h3-9,11-12H,1-2H3,(H3,24,25,26,27)/t12-/m0/s1" +5MT InChIKey InChI 1.03 ARGMEIUNNDIMNN-LBPRGKRZSA-N +5MT SMILES_CANONICAL CACTVS 3.385 "C[C@H](Nc1ncnc(N)c1C#N)c2nc3ccc(F)cc3n2c4cccc(c4)[S](C)(=O)=O" +5MT SMILES CACTVS 3.385 "C[CH](Nc1ncnc(N)c1C#N)c2nc3ccc(F)cc3n2c4cccc(c4)[S](C)(=O)=O" +5MT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@@H](c1nc2ccc(cc2n1c3cccc(c3)S(=O)(=O)C)F)Nc4c(c(ncn4)N)C#N" +5MT SMILES "OpenEye OEToolkits" 2.0.4 "CC(c1nc2ccc(cc2n1c3cccc(c3)S(=O)(=O)C)F)Nc4c(c(ncn4)N)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5MT acedrg 243 "dictionary generator" -5MT acedrg_database 11 "data source" -5MT rdkit 2017.03.2 "Chemoinformatics tool" -5MT refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5MT acedrg 326 "dictionary generator" +5MT acedrg_database 12 "data source" +5MT rdkit 2023.03.3 "Chemoinformatics tool" +5MT servalcat 0.4.120 'optimization tool' diff --git a/5/5N1.cif b/5/5N1.cif index 984d0ad9e..c95561634 100644 --- a/5/5N1.cif +++ b/5/5N1.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,132 +7,189 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5N1 5N1 6-ethyl-5-[(3~{S})-3-(6-pyridin-4-yl-1,3-benzodioxol-4-yl)but-1-ynyl]pyrimidine-2,4-diamine NON-POLYMER 50 29 . -# +5N1 5N1 "6-ethyl-5-[(3~{S})-3-(6-pyridin-4-yl-1,3-benzodioxol-4-yl)but-1-ynyl]pyrimidine-2,4-diamine" NON-POLYMER 50 29 . + data_comp_5N1 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5N1 C4 C CR6 0 32.840 -37.770 -0.612 -5N1 C5 C CR6 0 33.859 -37.706 -1.560 -5N1 C6 C CR6 0 34.746 -36.578 -1.538 -5N1 N1 N NRD6 0 34.587 -35.613 -0.619 -5N1 N3 N NRD6 0 32.708 -36.785 0.295 -5N1 CBC C CH3 0 30.750 -38.808 -1.558 -5N1 CBB C CH2 0 31.831 -38.884 -0.507 -5N1 C2 C CR6 0 33.579 -35.745 0.265 -5N1 NBA N NH2 0 33.427 -34.780 1.178 -5N1 NAZ N NH2 0 35.753 -36.439 -2.416 -5N1 CAG C CSP 0 34.023 -38.745 -2.546 -5N1 CAH C CSP 0 34.088 -39.614 -3.363 -5N1 CAI C CH1 0 34.108 -40.688 -4.370 -5N1 CAJ C CH3 0 34.717 -40.167 -5.654 -5N1 CAK C CR6 0 32.727 -41.275 -4.578 -5N1 CAL C CR16 0 31.685 -40.478 -5.055 -5N1 CAP C CR56 0 32.421 -42.613 -4.309 -5N1 OAW O O2 0 33.260 -43.594 -3.838 -5N1 CAX C CH2 0 32.461 -44.779 -3.798 -5N1 OAY O O2 0 31.121 -44.445 -4.170 -5N1 CAO C CR56 0 31.146 -43.111 -4.510 -5N1 CAN C CR16 0 30.124 -42.331 -4.975 -5N1 CAM C CR6 0 30.398 -40.980 -5.256 -5N1 CAQ C CR6 0 29.318 -40.091 -5.765 -5N1 CAR C CR16 0 29.104 -38.832 -5.233 -5N1 CAS C CR16 0 28.089 -38.036 -5.735 -5N1 NAT N NRD6 0 27.276 -38.413 -6.726 -5N1 CAU C CR16 0 27.485 -39.629 -7.235 -5N1 CAV C CR16 0 28.478 -40.486 -6.792 -5N1 H1 H H 0 30.143 -39.560 -1.454 -5N1 H2 H H 0 31.153 -38.838 -2.442 -5N1 H3 H H 0 30.256 -37.978 -1.456 -5N1 H4 H H 0 31.412 -38.855 0.380 -5N1 H5 H H 0 32.294 -39.745 -0.587 -5N1 H6 H H 0 32.791 -34.843 1.780 -5N1 H7 H H 0 33.962 -34.084 1.174 -5N1 H8 H H 0 35.785 -35.734 -2.936 -5N1 H9 H H 0 36.376 -37.055 -2.466 -5N1 H10 H H 0 34.703 -41.396 -4.008 -5N1 H11 H H 0 35.639 -39.902 -5.492 -5N1 H12 H H 0 34.210 -39.398 -5.967 -5N1 H13 H H 0 34.696 -40.865 -6.331 -5N1 H14 H H 0 31.864 -39.572 -5.243 -5N1 H15 H H 0 32.472 -45.157 -2.895 -5N1 H16 H H 0 32.823 -45.445 -4.418 -5N1 H17 H H 0 29.258 -42.692 -5.106 -5N1 H18 H H 0 29.651 -38.511 -4.528 -5N1 H19 H H 0 27.961 -37.179 -5.358 -5N1 H20 H H 0 26.923 -39.918 -7.938 -5N1 H21 H H 0 28.580 -41.339 -7.192 +5N1 C4 C1 C CR6 0 2.320 2.679 -0.446 +5N1 C5 C2 C CR6 0 2.231 1.872 -1.580 +5N1 C6 C3 C CR6 0 2.565 2.441 -2.848 +5N1 N1 N1 N N20 0 2.950 3.723 -2.928 +5N1 N3 N2 N N20 0 2.707 3.963 -0.551 +5N1 CBC C4 C CH3 0 0.531 2.334 1.302 +5N1 CBB C5 C CH2 0 1.996 2.206 0.944 +5N1 C2 C6 C CR6 0 3.005 4.425 -1.784 +5N1 NBA N3 N NH2 0 3.396 5.716 -1.881 +5N1 NAZ N4 N NH2 0 2.516 1.754 -4.001 +5N1 CAG C7 C CSP 0 1.816 0.498 -1.478 +5N1 CAH C8 C CSP 0 1.470 -0.640 -1.378 +5N1 CAI C9 C CH1 0 1.038 -2.041 -1.223 +5N1 CAJ C10 C CH3 0 0.522 -2.578 -2.562 +5N1 CAK C11 C CR6 0 0.072 -2.216 -0.061 +5N1 CAL C12 C CR16 0 -1.106 -1.474 0.020 +5N1 CAP C13 C CR56 0 0.322 -3.107 0.966 +5N1 OAW O1 O O 0 1.402 -3.949 1.119 +5N1 CAX C14 C CH2 0 1.158 -4.649 2.336 +5N1 OAY O2 O O 0 -0.080 -4.192 2.887 +5N1 CAO C15 C CR56 0 -0.558 -3.246 2.007 +5N1 CAN C16 C CR16 0 -1.718 -2.529 2.092 +5N1 CAM C17 C CR6 0 -2.009 -1.586 1.088 +5N1 CAQ C18 C CR6 0 -3.284 -0.787 1.139 +5N1 CAR C19 C CR16 0 -4.413 -1.222 1.818 +5N1 CAS C20 C CR16 0 -5.568 -0.463 1.821 +5N1 NAT N5 N N20 0 -5.701 0.690 1.176 +5N1 CAU C21 C CR16 0 -4.632 1.101 0.506 +5N1 CAV C22 C CR16 0 -3.442 0.404 0.446 +5N1 H1 H1 H H 0 0.387 2.006 2.204 +5N1 H2 H2 H H 0 -0.002 1.813 0.681 +5N1 H3 H3 H H 0 0.265 3.265 1.252 +5N1 H4 H4 H H 0 2.292 1.278 1.054 +5N1 H5 H5 H H 0 2.519 2.729 1.590 +5N1 H6 H6 H H 0 3.448 6.218 -1.162 +5N1 H7 H7 H H 0 3.600 6.062 -2.663 +5N1 H8 H8 H H 0 2.731 2.151 -4.753 +5N1 H9 H9 H H 0 2.274 0.916 -4.029 +5N1 H10 H10 H H 0 1.871 -2.531 -1.013 +5N1 H11 H11 H H 0 1.232 -2.534 -3.226 +5N1 H12 H12 H H 0 -0.233 -2.040 -2.860 +5N1 H13 H13 H H 0 0.237 -3.502 -2.454 +5N1 H14 H14 H H 0 -1.282 -0.865 -0.674 +5N1 H15 H15 H H 0 1.110 -5.613 2.163 +5N1 H16 H16 H H 0 1.887 -4.483 2.969 +5N1 H17 H17 H H 0 -2.291 -2.648 2.836 +5N1 H18 H18 H H 0 -4.400 -2.031 2.301 +5N1 H19 H19 H H 0 -6.310 -0.785 2.306 +5N1 H20 H20 H H 0 -4.693 1.919 0.037 +5N1 H21 H21 H H 0 -2.723 0.771 -0.041 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5N1 C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH){1|N<2>,2|N<3>} +5N1 C5 C[6a](C[6a]N[6a]C)(C[6a]N[6a]N)(CC){1|C<3>} +5N1 C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<4>,1|N<2>,1|N<3>} +5N1 N1 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +5N1 N3 N[6a](C[6a]C[6a]C)(C[6a]N[6a]N){1|C<2>,1|C<3>} +5N1 CBC C(CC[6a]HH)(H)3 +5N1 CBB C(C[6a]C[6a]N[6a])(CH3)(H)2 +5N1 C2 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|C<4>,1|N<3>} +5N1 NBA N(C[6a]N[6a]2)(H)2 +5N1 NAZ N(C[6a]C[6a]N[6a])(H)2 +5N1 CAG C(C[6a]C[6a]2)(CC) +5N1 CAH C(CC[6a]CH)(CC[6a]) +5N1 CAI C(C[6a]C[5,6a]C[6a])(CH3)(CC)(H) +5N1 CAJ C(CC[6a]CH)(H)3 +5N1 CAK C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CCCH){1|C<4>,1|O<2>,2|C<3>} +5N1 CAL C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]2)(H){1|H<1>,1|O<2>,3|C<3>} +5N1 CAP C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]C)(O[5]C[5]){1|C<3>,4|H<1>} +5N1 OAW O[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH){1|C<4>,2|C<3>} +5N1 CAX C[5](O[5]C[5,6a])2(H)2{2|C<3>} +5N1 OAY O[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH){1|H<1>,2|C<3>} +5N1 CAO C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(O[5]C[5]){1|C<4>,2|C<3>,2|H<1>} +5N1 CAN C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]2)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>} +5N1 CAM C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,1|O<2>,2|H<1>,3|C<3>} +5N1 CAQ C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|N<2>,2|C<3>,4|H<1>} +5N1 CAR C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +5N1 CAS C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +5N1 NAT N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +5N1 CAU C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +5N1 CAV C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +5N1 H1 H(CCHH) +5N1 H2 H(CCHH) +5N1 H3 H(CCHH) +5N1 H4 H(CC[6a]CH) +5N1 H5 H(CC[6a]CH) +5N1 H6 H(NC[6a]H) +5N1 H7 H(NC[6a]H) +5N1 H8 H(NC[6a]H) +5N1 H9 H(NC[6a]H) +5N1 H10 H(CC[6a]CC) +5N1 H11 H(CCHH) +5N1 H12 H(CCHH) +5N1 H13 H(CCHH) +5N1 H14 H(C[6a]C[6a]2) +5N1 H15 H(C[5]O[5]2H) +5N1 H16 H(C[5]O[5]2H) +5N1 H17 H(C[6a]C[5,6a]C[6a]) +5N1 H18 H(C[6a]C[6a]2) +5N1 H19 H(C[6a]C[6a]N[6a]) +5N1 H20 H(C[6a]C[6a]N[6a]) +5N1 H21 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5N1 NAT CAU DOUBLE y 1.332 0.0107 1.332 0.0107 -5N1 CAU CAV SINGLE y 1.381 0.0100 1.381 0.0100 -5N1 CAS NAT SINGLE y 1.332 0.0107 1.332 0.0107 -5N1 CAQ CAV DOUBLE y 1.379 0.0100 1.379 0.0100 -5N1 CAR CAS DOUBLE y 1.381 0.0100 1.381 0.0100 -5N1 CAQ CAR SINGLE y 1.379 0.0100 1.379 0.0100 -5N1 CAM CAQ SINGLE n 1.487 0.0100 1.487 0.0100 -5N1 CAI CAJ SINGLE n 1.514 0.0110 1.514 0.0110 -5N1 CAN CAM SINGLE y 1.403 0.0100 1.403 0.0100 -5N1 CAL CAM DOUBLE y 1.391 0.0104 1.391 0.0104 -5N1 CAO CAN DOUBLE y 1.366 0.0100 1.366 0.0100 -5N1 CAK CAL SINGLE y 1.389 0.0107 1.389 0.0107 -5N1 CAP CAO SINGLE y 1.383 0.0116 1.383 0.0116 -5N1 OAY CAO SINGLE n 1.376 0.0100 1.376 0.0100 -5N1 CAK CAP DOUBLE y 1.382 0.0175 1.382 0.0175 -5N1 CAI CAK SINGLE n 1.514 0.0100 1.514 0.0100 -5N1 CAP OAW SINGLE n 1.375 0.0100 1.375 0.0100 -5N1 CAH CAI SINGLE n 1.472 0.0100 1.472 0.0100 -5N1 CAX OAY SINGLE n 1.428 0.0104 1.428 0.0104 -5N1 OAW CAX SINGLE n 1.428 0.0106 1.428 0.0106 -5N1 CAG CAH TRIPLE n 1.195 0.0100 1.195 0.0100 -5N1 C5 CAG SINGLE n 1.439 0.0120 1.439 0.0120 -5N1 C6 NAZ SINGLE n 1.343 0.0100 1.343 0.0100 -5N1 C5 C6 SINGLE y 1.433 0.0100 1.433 0.0100 -5N1 C4 C5 DOUBLE y 1.376 0.0200 1.376 0.0200 -5N1 CBC CBB SINGLE n 1.509 0.0200 1.509 0.0200 -5N1 C6 N1 DOUBLE y 1.339 0.0100 1.339 0.0100 -5N1 C4 CBB SINGLE n 1.504 0.0100 1.504 0.0100 -5N1 C4 N3 SINGLE y 1.339 0.0100 1.339 0.0100 -5N1 N1 C2 SINGLE y 1.342 0.0100 1.342 0.0100 -5N1 N3 C2 DOUBLE y 1.350 0.0100 1.350 0.0100 -5N1 C2 NBA SINGLE n 1.334 0.0100 1.334 0.0100 -5N1 CBC H1 SINGLE n 1.089 0.0100 0.972 0.0140 -5N1 CBC H2 SINGLE n 1.089 0.0100 0.972 0.0140 -5N1 CBC H3 SINGLE n 1.089 0.0100 0.972 0.0140 -5N1 CBB H4 SINGLE n 1.089 0.0100 0.981 0.0150 -5N1 CBB H5 SINGLE n 1.089 0.0100 0.981 0.0150 -5N1 NBA H6 SINGLE n 1.016 0.0100 0.877 0.0200 -5N1 NBA H7 SINGLE n 1.016 0.0100 0.877 0.0200 -5N1 NAZ H8 SINGLE n 1.016 0.0100 0.877 0.0200 -5N1 NAZ H9 SINGLE n 1.016 0.0100 0.877 0.0200 -5N1 CAI H10 SINGLE n 1.089 0.0100 0.994 0.0200 -5N1 CAJ H11 SINGLE n 1.089 0.0100 0.973 0.0148 -5N1 CAJ H12 SINGLE n 1.089 0.0100 0.973 0.0148 -5N1 CAJ H13 SINGLE n 1.089 0.0100 0.973 0.0148 -5N1 CAL H14 SINGLE n 1.082 0.0130 0.942 0.0177 -5N1 CAX H15 SINGLE n 1.089 0.0100 0.979 0.0146 -5N1 CAX H16 SINGLE n 1.089 0.0100 0.979 0.0146 -5N1 CAN H17 SINGLE n 1.082 0.0130 0.947 0.0100 -5N1 CAR H18 SINGLE n 1.082 0.0130 0.948 0.0200 -5N1 CAS H19 SINGLE n 1.082 0.0130 0.945 0.0200 -5N1 CAU H20 SINGLE n 1.082 0.0130 0.945 0.0200 -5N1 CAV H21 SINGLE n 1.082 0.0130 0.948 0.0200 +5N1 NAT CAU DOUBLE y 1.332 0.0124 1.332 0.0124 +5N1 CAU CAV SINGLE y 1.381 0.0109 1.381 0.0109 +5N1 CAS NAT SINGLE y 1.332 0.0124 1.332 0.0124 +5N1 CAQ CAV DOUBLE y 1.379 0.0100 1.379 0.0100 +5N1 CAR CAS DOUBLE y 1.381 0.0109 1.381 0.0109 +5N1 CAQ CAR SINGLE y 1.379 0.0100 1.379 0.0100 +5N1 CAM CAQ SINGLE n 1.487 0.0100 1.487 0.0100 +5N1 CAI CAJ SINGLE n 1.531 0.0110 1.531 0.0110 +5N1 CAN CAM SINGLE y 1.400 0.0100 1.400 0.0100 +5N1 CAL CAM DOUBLE y 1.395 0.0100 1.395 0.0100 +5N1 CAO CAN DOUBLE y 1.367 0.0100 1.367 0.0100 +5N1 CAK CAL SINGLE y 1.387 0.0149 1.387 0.0149 +5N1 CAP CAO SINGLE y 1.375 0.0100 1.375 0.0100 +5N1 OAY CAO SINGLE n 1.377 0.0100 1.377 0.0100 +5N1 CAK CAP DOUBLE y 1.385 0.0159 1.385 0.0159 +5N1 CAI CAK SINGLE n 1.515 0.0100 1.515 0.0100 +5N1 CAP OAW SINGLE n 1.379 0.0100 1.379 0.0100 +5N1 CAH CAI SINGLE n 1.473 0.0100 1.473 0.0100 +5N1 CAX OAY SINGLE n 1.428 0.0111 1.428 0.0111 +5N1 OAW CAX SINGLE n 1.424 0.0100 1.424 0.0100 +5N1 CAG CAH TRIPLE n 1.193 0.0100 1.193 0.0100 +5N1 C5 CAG SINGLE n 1.437 0.0100 1.437 0.0100 +5N1 C6 NAZ SINGLE n 1.340 0.0100 1.340 0.0100 +5N1 C5 C6 SINGLE y 1.426 0.0115 1.426 0.0115 +5N1 C4 C5 DOUBLE y 1.392 0.0100 1.392 0.0100 +5N1 CBC CBB SINGLE n 1.512 0.0200 1.512 0.0200 +5N1 C6 N1 DOUBLE y 1.340 0.0100 1.340 0.0100 +5N1 C4 CBB SINGLE n 1.501 0.0100 1.501 0.0100 +5N1 C4 N3 SINGLE y 1.344 0.0128 1.344 0.0128 +5N1 N1 C2 SINGLE y 1.343 0.0100 1.343 0.0100 +5N1 N3 C2 DOUBLE y 1.350 0.0100 1.350 0.0100 +5N1 C2 NBA SINGLE n 1.350 0.0100 1.350 0.0100 +5N1 CBC H1 SINGLE n 1.092 0.0100 0.970 0.0138 +5N1 CBC H2 SINGLE n 1.092 0.0100 0.970 0.0138 +5N1 CBC H3 SINGLE n 1.092 0.0100 0.970 0.0138 +5N1 CBB H4 SINGLE n 1.092 0.0100 0.981 0.0200 +5N1 CBB H5 SINGLE n 1.092 0.0100 0.981 0.0200 +5N1 NBA H6 SINGLE n 1.013 0.0120 0.877 0.0200 +5N1 NBA H7 SINGLE n 1.013 0.0120 0.877 0.0200 +5N1 NAZ H8 SINGLE n 1.013 0.0120 0.875 0.0200 +5N1 NAZ H9 SINGLE n 1.013 0.0120 0.875 0.0200 +5N1 CAI H10 SINGLE n 1.092 0.0100 0.990 0.0200 +5N1 CAJ H11 SINGLE n 1.092 0.0100 0.973 0.0153 +5N1 CAJ H12 SINGLE n 1.092 0.0100 0.973 0.0153 +5N1 CAJ H13 SINGLE n 1.092 0.0100 0.973 0.0153 +5N1 CAL H14 SINGLE n 1.085 0.0150 0.942 0.0153 +5N1 CAX H15 SINGLE n 1.092 0.0100 0.980 0.0160 +5N1 CAX H16 SINGLE n 1.092 0.0100 0.980 0.0160 +5N1 CAN H17 SINGLE n 1.085 0.0150 0.947 0.0100 +5N1 CAR H18 SINGLE n 1.085 0.0150 0.946 0.0200 +5N1 CAS H19 SINGLE n 1.085 0.0150 0.944 0.0200 +5N1 CAU H20 SINGLE n 1.085 0.0150 0.944 0.0200 +5N1 CAV H21 SINGLE n 1.085 0.0150 0.946 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -141,94 +197,95 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5N1 C5 C4 CBB 123.654 3.00 -5N1 C5 C4 N3 120.348 1.50 -5N1 CBB C4 N3 115.998 1.50 -5N1 CAG C5 C6 120.054 1.50 -5N1 CAG C5 C4 120.054 1.50 -5N1 C6 C5 C4 119.892 1.50 -5N1 NAZ C6 C5 121.629 1.50 -5N1 NAZ C6 N1 117.395 1.55 -5N1 C5 C6 N1 120.975 1.50 -5N1 C6 N1 C2 117.338 1.50 -5N1 C4 N3 C2 117.291 1.50 -5N1 CBB CBC H1 109.510 1.50 -5N1 CBB CBC H2 109.510 1.50 -5N1 CBB CBC H3 109.510 1.50 -5N1 H1 CBC H2 109.417 1.50 -5N1 H1 CBC H3 109.417 1.50 -5N1 H2 CBC H3 109.417 1.50 -5N1 CBC CBB C4 113.109 2.01 -5N1 CBC CBB H4 108.961 1.50 -5N1 CBC CBB H5 108.961 1.50 -5N1 C4 CBB H4 108.900 1.50 -5N1 C4 CBB H5 108.900 1.50 -5N1 H4 CBB H5 107.833 1.50 -5N1 N1 C2 N3 124.155 1.50 -5N1 N1 C2 NBA 117.794 1.50 -5N1 N3 C2 NBA 118.051 1.50 -5N1 C2 NBA H6 119.826 1.50 -5N1 C2 NBA H7 119.826 1.50 -5N1 H6 NBA H7 120.348 1.96 -5N1 C6 NAZ H8 119.860 1.50 -5N1 C6 NAZ H9 119.860 1.50 -5N1 H8 NAZ H9 120.280 1.85 -5N1 CAH CAG C5 176.822 1.59 -5N1 CAI CAH CAG 180.000 3.00 -5N1 CAJ CAI CAK 112.933 2.00 -5N1 CAJ CAI CAH 110.326 2.62 -5N1 CAJ CAI H10 108.681 1.50 -5N1 CAK CAI CAH 112.145 2.00 -5N1 CAK CAI H10 108.593 1.50 -5N1 CAH CAI H10 106.629 1.50 -5N1 CAI CAJ H11 109.528 1.50 -5N1 CAI CAJ H12 109.528 1.50 -5N1 CAI CAJ H13 109.528 1.50 -5N1 H11 CAJ H12 109.411 1.50 -5N1 H11 CAJ H13 109.411 1.50 -5N1 H12 CAJ H13 109.411 1.50 -5N1 CAL CAK CAP 116.225 1.50 -5N1 CAL CAK CAI 121.048 1.50 -5N1 CAP CAK CAI 122.727 1.93 -5N1 CAM CAL CAK 121.580 1.50 -5N1 CAM CAL H14 119.672 1.50 -5N1 CAK CAL H14 118.748 1.50 -5N1 CAO CAP CAK 121.269 1.95 -5N1 CAO CAP OAW 112.566 1.50 -5N1 CAK CAP OAW 126.165 3.00 -5N1 CAP OAW CAX 105.781 1.50 -5N1 OAY CAX OAW 108.187 1.50 -5N1 OAY CAX H15 109.983 1.50 -5N1 OAY CAX H16 109.983 1.50 -5N1 OAW CAX H15 109.983 1.50 -5N1 OAW CAX H16 109.983 1.50 -5N1 H15 CAX H16 108.633 1.82 -5N1 CAO OAY CAX 105.409 1.50 -5N1 CAN CAO CAP 122.396 1.50 -5N1 CAN CAO OAY 127.866 1.50 -5N1 CAP CAO OAY 109.738 1.50 -5N1 CAM CAN CAO 118.460 1.50 -5N1 CAM CAN H17 120.859 1.50 -5N1 CAO CAN H17 120.681 1.50 -5N1 CAQ CAM CAN 119.914 1.50 -5N1 CAQ CAM CAL 120.016 1.53 -5N1 CAN CAM CAL 120.070 1.50 -5N1 CAV CAQ CAR 116.585 1.50 -5N1 CAV CAQ CAM 121.708 1.50 -5N1 CAR CAQ CAM 121.708 1.50 -5N1 CAS CAR CAQ 119.674 1.50 -5N1 CAS CAR H18 119.966 1.50 -5N1 CAQ CAR H18 120.360 1.50 -5N1 NAT CAS CAR 123.770 1.50 -5N1 NAT CAS H19 117.887 1.50 -5N1 CAR CAS H19 118.343 1.50 -5N1 CAU NAT CAS 116.528 1.50 -5N1 NAT CAU CAV 123.770 1.50 -5N1 NAT CAU H20 117.887 1.50 -5N1 CAV CAU H20 118.343 1.50 -5N1 CAU CAV CAQ 119.674 1.50 -5N1 CAU CAV H21 119.966 1.50 -5N1 CAQ CAV H21 120.360 1.50 +5N1 C5 C4 CBB 122.658 1.50 +5N1 C5 C4 N3 120.490 1.50 +5N1 CBB C4 N3 116.852 2.16 +5N1 CAG C5 C6 120.298 1.50 +5N1 CAG C5 C4 120.153 2.34 +5N1 C6 C5 C4 119.549 2.35 +5N1 NAZ C6 C5 122.435 1.50 +5N1 NAZ C6 N1 117.095 1.50 +5N1 C5 C6 N1 120.470 1.50 +5N1 C6 N1 C2 116.740 1.50 +5N1 C4 N3 C2 116.811 1.50 +5N1 CBB CBC H1 109.516 1.50 +5N1 CBB CBC H2 109.516 1.50 +5N1 CBB CBC H3 109.516 1.50 +5N1 H1 CBC H2 109.418 1.57 +5N1 H1 CBC H3 109.418 1.57 +5N1 H2 CBC H3 109.418 1.57 +5N1 CBC CBB C4 112.756 3.00 +5N1 CBC CBB H4 109.226 3.00 +5N1 CBC CBB H5 109.226 3.00 +5N1 C4 CBB H4 108.956 1.50 +5N1 C4 CBB H5 108.956 1.50 +5N1 H4 CBB H5 106.738 3.00 +5N1 N1 C2 N3 125.941 1.50 +5N1 N1 C2 NBA 116.812 1.50 +5N1 N3 C2 NBA 117.248 1.50 +5N1 C2 NBA H6 119.879 3.00 +5N1 C2 NBA H7 119.879 3.00 +5N1 H6 NBA H7 120.242 3.00 +5N1 C6 NAZ H8 119.897 3.00 +5N1 C6 NAZ H9 119.897 3.00 +5N1 H8 NAZ H9 120.206 3.00 +5N1 CAH CAG C5 180.000 3.00 +5N1 CAI CAH CAG 180.000 3.00 +5N1 CAJ CAI CAK 112.514 3.00 +5N1 CAJ CAI CAH 110.534 3.00 +5N1 CAJ CAI H10 108.549 2.04 +5N1 CAK CAI CAH 112.048 3.00 +5N1 CAK CAI H10 108.531 1.50 +5N1 CAH CAI H10 107.505 3.00 +5N1 CAI CAJ H11 109.481 1.50 +5N1 CAI CAJ H12 109.481 1.50 +5N1 CAI CAJ H13 109.481 1.50 +5N1 H11 CAJ H12 109.394 1.50 +5N1 H11 CAJ H13 109.394 1.50 +5N1 H12 CAJ H13 109.394 1.50 +5N1 CAL CAK CAP 117.455 2.20 +5N1 CAL CAK CAI 120.447 1.87 +5N1 CAP CAK CAI 122.098 3.00 +5N1 CAM CAL CAK 121.387 1.94 +5N1 CAM CAL H14 119.771 1.50 +5N1 CAK CAL H14 118.842 1.50 +5N1 CAO CAP CAK 121.422 2.07 +5N1 CAO CAP OAW 112.202 1.50 +5N1 CAK CAP OAW 126.375 3.00 +5N1 CAP OAW CAX 105.558 1.50 +5N1 OAY CAX OAW 108.132 1.50 +5N1 OAY CAX H15 109.979 1.50 +5N1 OAY CAX H16 109.979 1.50 +5N1 OAW CAX H15 109.979 1.50 +5N1 OAW CAX H16 109.979 1.50 +5N1 H15 CAX H16 108.711 3.00 +5N1 CAO OAY CAX 105.344 1.50 +5N1 CAN CAO CAP 122.171 1.50 +5N1 CAN CAO OAY 127.943 1.50 +5N1 CAP CAO OAY 109.886 1.50 +5N1 CAM CAN CAO 117.877 1.50 +5N1 CAM CAN H17 121.153 1.50 +5N1 CAO CAN H17 120.969 1.50 +5N1 CAQ CAM CAN 119.737 1.50 +5N1 CAQ CAM CAL 120.576 3.00 +5N1 CAN CAM CAL 119.687 1.50 +5N1 CAV CAQ CAR 116.652 1.51 +5N1 CAV CAQ CAM 121.674 1.50 +5N1 CAR CAQ CAM 121.674 1.50 +5N1 CAS CAR CAQ 119.648 1.50 +5N1 CAS CAR H18 120.042 1.50 +5N1 CAQ CAR H18 120.311 1.50 +5N1 NAT CAS CAR 123.691 1.50 +5N1 NAT CAS H19 117.991 1.50 +5N1 CAR CAS H19 118.318 1.65 +5N1 CAU NAT CAS 116.670 2.24 +5N1 NAT CAU CAV 123.691 1.50 +5N1 NAT CAU H20 117.991 1.50 +5N1 CAV CAU H20 118.318 1.65 +5N1 CAU CAV CAQ 119.648 1.50 +5N1 CAU CAV H21 120.042 1.50 +5N1 CAQ CAV H21 120.311 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -239,37 +296,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5N1 const_sp2_sp2_4 CBB C4 C5 CAG 0.000 5.0 2 -5N1 const_60 CBB C4 N3 C2 180.000 10.0 2 -5N1 sp2_sp3_8 C5 C4 CBB CBC -90.000 10.0 6 -5N1 other_tor_1 C5 CAG CAH CAI 180.000 10.0 1 -5N1 sp3_sp3_10 CAH CAI CAJ H11 60.000 10.0 3 -5N1 sp2_sp3_1 CAL CAK CAI CAJ 150.000 10.0 6 -5N1 const_17 CAI CAK CAL CAM 180.000 10.0 2 -5N1 const_57 CAI CAK CAP CAO 180.000 10.0 2 -5N1 const_20 CAK CAL CAM CAQ 180.000 10.0 2 -5N1 sp2_sp2_7 CAO CAP OAW CAX 0.000 5.0 2 -5N1 const_31 CAN CAO CAP CAK 0.000 10.0 2 -5N1 sp3_sp3_4 OAY CAX OAW CAP -60.000 10.0 3 -5N1 sp3_sp3_1 OAW CAX OAY CAO 60.000 10.0 3 -5N1 sp2_sp2_2 CAN CAO OAY CAX 180.000 5.0 2 -5N1 other_tor_2 CAH CAG C5 C6 90.000 10.0 1 -5N1 const_sp2_sp2_8 CAG C5 C6 NAZ 0.000 5.0 2 -5N1 const_27 CAM CAN CAO CAP 0.000 10.0 2 -5N1 const_25 CAQ CAM CAN CAO 180.000 10.0 2 -5N1 sp2_sp2_3 CAN CAM CAQ CAV 180.000 5.0 2 -5N1 const_51 CAV CAQ CAR CAS 0.000 10.0 2 -5N1 const_35 CAR CAQ CAV CAU 0.000 10.0 2 -5N1 const_47 CAQ CAR CAS NAT 0.000 10.0 2 -5N1 const_45 CAR CAS NAT CAU 0.000 10.0 2 -5N1 const_43 CAV CAU NAT CAS 0.000 10.0 2 -5N1 const_39 NAT CAU CAV CAQ 0.000 10.0 2 -5N1 const_10 NAZ C6 N1 C2 180.000 10.0 2 -5N1 sp2_sp2_9 C5 C6 NAZ H8 180.000 5.0 2 -5N1 const_12 NBA C2 N1 C6 180.000 10.0 2 -5N1 const_14 NBA C2 N3 C4 180.000 10.0 2 -5N1 sp3_sp3_16 C4 CBB CBC H1 180.000 10.0 3 -5N1 sp2_sp2_13 N1 C2 NBA H6 180.000 5.0 2 +5N1 const_0 CBB C4 C5 CAG 0.000 0.0 1 +5N1 const_1 CBB C4 N3 C2 180.000 0.0 1 +5N1 sp2_sp3_1 C5 C4 CBB CBC -90.000 20.0 6 +5N1 sp3_sp3_1 CAH CAI CAJ H11 60.000 10.0 3 +5N1 sp2_sp3_2 CAL CAK CAI CAJ 150.000 20.0 6 +5N1 const_2 CAI CAK CAL CAM 180.000 0.0 1 +5N1 const_3 CAI CAK CAP CAO 180.000 0.0 1 +5N1 const_4 CAK CAL CAM CAQ 180.000 0.0 1 +5N1 sp2_sp2_1 CAO CAP OAW CAX 0.000 5.0 1 +5N1 const_5 CAN CAO CAP CAK 0.000 0.0 1 +5N1 sp2_sp3_3 OAY CAX OAW CAP -60.000 20.0 3 +5N1 sp2_sp3_4 OAW CAX OAY CAO 60.000 20.0 3 +5N1 sp2_sp2_2 CAN CAO OAY CAX 180.000 5.0 1 +5N1 const_6 CAG C5 C6 NAZ 0.000 0.0 1 +5N1 const_7 CAM CAN CAO CAP 0.000 0.0 1 +5N1 const_8 CAQ CAM CAN CAO 180.000 0.0 1 +5N1 sp2_sp2_3 CAN CAM CAQ CAV 180.000 5.0 2 +5N1 const_9 CAV CAQ CAR CAS 0.000 0.0 1 +5N1 const_10 CAR CAQ CAV CAU 0.000 0.0 1 +5N1 const_11 CAQ CAR CAS NAT 0.000 0.0 1 +5N1 const_12 CAR CAS NAT CAU 0.000 0.0 1 +5N1 const_13 CAV CAU NAT CAS 0.000 0.0 1 +5N1 const_14 NAT CAU CAV CAQ 0.000 0.0 1 +5N1 const_15 NAZ C6 N1 C2 180.000 0.0 1 +5N1 sp2_sp2_4 C5 C6 NAZ H8 180.000 5.0 2 +5N1 const_16 NBA C2 N1 C6 180.000 0.0 1 +5N1 const_17 NBA C2 N3 C4 180.000 0.0 1 +5N1 sp3_sp3_2 C4 CBB CBC H1 180.000 10.0 3 +5N1 sp2_sp2_5 N1 C2 NBA H6 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -278,71 +334,103 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -5N1 chir_1 CAI CAK CAH CAJ positive +5N1 chir_1 CAI CAK CAH CAJ positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5N1 plan-1 C2 0.020 -5N1 plan-1 C4 0.020 -5N1 plan-1 C5 0.020 -5N1 plan-1 C6 0.020 -5N1 plan-1 CAG 0.020 -5N1 plan-1 CBB 0.020 -5N1 plan-1 N1 0.020 -5N1 plan-1 N3 0.020 -5N1 plan-1 NAZ 0.020 -5N1 plan-1 NBA 0.020 -5N1 plan-2 CAI 0.020 -5N1 plan-2 CAK 0.020 -5N1 plan-2 CAL 0.020 -5N1 plan-2 CAM 0.020 -5N1 plan-2 CAN 0.020 -5N1 plan-2 CAO 0.020 -5N1 plan-2 CAP 0.020 -5N1 plan-2 CAQ 0.020 -5N1 plan-2 H14 0.020 -5N1 plan-2 H17 0.020 -5N1 plan-2 OAW 0.020 -5N1 plan-2 OAY 0.020 -5N1 plan-3 CAM 0.020 -5N1 plan-3 CAQ 0.020 -5N1 plan-3 CAR 0.020 -5N1 plan-3 CAS 0.020 -5N1 plan-3 CAU 0.020 -5N1 plan-3 CAV 0.020 -5N1 plan-3 H18 0.020 -5N1 plan-3 H19 0.020 -5N1 plan-3 H20 0.020 -5N1 plan-3 H21 0.020 -5N1 plan-3 NAT 0.020 -5N1 plan-4 C2 0.020 -5N1 plan-4 H6 0.020 -5N1 plan-4 H7 0.020 -5N1 plan-4 NBA 0.020 -5N1 plan-5 C6 0.020 -5N1 plan-5 H8 0.020 -5N1 plan-5 H9 0.020 -5N1 plan-5 NAZ 0.020 +5N1 plan-1 C2 0.020 +5N1 plan-1 C4 0.020 +5N1 plan-1 C5 0.020 +5N1 plan-1 C6 0.020 +5N1 plan-1 CAG 0.020 +5N1 plan-1 CBB 0.020 +5N1 plan-1 N1 0.020 +5N1 plan-1 N3 0.020 +5N1 plan-1 NAZ 0.020 +5N1 plan-1 NBA 0.020 +5N1 plan-2 CAI 0.020 +5N1 plan-2 CAK 0.020 +5N1 plan-2 CAL 0.020 +5N1 plan-2 CAM 0.020 +5N1 plan-2 CAN 0.020 +5N1 plan-2 CAO 0.020 +5N1 plan-2 CAP 0.020 +5N1 plan-2 CAQ 0.020 +5N1 plan-2 H14 0.020 +5N1 plan-2 H17 0.020 +5N1 plan-2 OAW 0.020 +5N1 plan-2 OAY 0.020 +5N1 plan-3 CAM 0.020 +5N1 plan-3 CAQ 0.020 +5N1 plan-3 CAR 0.020 +5N1 plan-3 CAS 0.020 +5N1 plan-3 CAU 0.020 +5N1 plan-3 CAV 0.020 +5N1 plan-3 H18 0.020 +5N1 plan-3 H19 0.020 +5N1 plan-3 H20 0.020 +5N1 plan-3 H21 0.020 +5N1 plan-3 NAT 0.020 +5N1 plan-4 C2 0.020 +5N1 plan-4 H6 0.020 +5N1 plan-4 H7 0.020 +5N1 plan-4 NBA 0.020 +5N1 plan-5 C6 0.020 +5N1 plan-5 H8 0.020 +5N1 plan-5 H9 0.020 +5N1 plan-5 NAZ 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5N1 ring-1 C4 YES +5N1 ring-1 C5 YES +5N1 ring-1 C6 YES +5N1 ring-1 N1 YES +5N1 ring-1 N3 YES +5N1 ring-1 C2 YES +5N1 ring-2 CAK YES +5N1 ring-2 CAL YES +5N1 ring-2 CAP YES +5N1 ring-2 CAO YES +5N1 ring-2 CAN YES +5N1 ring-2 CAM YES +5N1 ring-3 CAP NO +5N1 ring-3 OAW NO +5N1 ring-3 CAX NO +5N1 ring-3 OAY NO +5N1 ring-3 CAO NO +5N1 ring-4 CAQ YES +5N1 ring-4 CAR YES +5N1 ring-4 CAS YES +5N1 ring-4 NAT YES +5N1 ring-4 CAU YES +5N1 ring-4 CAV YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5N1 InChI InChI 1.03 InChI=1S/C22H21N5O2/c1-3-18-16(21(23)27-22(24)26-18)5-4-13(2)17-10-15(14-6-8-25-9-7-14)11-19-20(17)29-12-28-19/h6-11,13H,3,12H2,1-2H3,(H4,23,24,26,27)/t13-/m0/s1 -5N1 InChIKey InChI 1.03 NRVDPWMGAWNSHR-ZDUSSCGKSA-N -5N1 SMILES_CANONICAL CACTVS 3.385 CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(cc3OCOc23)c4ccncc4 -5N1 SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(cc3OCOc23)c4ccncc4 -5N1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(cc3c2OCO3)c4ccncc4 -5N1 SMILES "OpenEye OEToolkits" 2.0.4 CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc3c2OCO3)c4ccncc4 +5N1 InChI InChI 1.03 "InChI=1S/C22H21N5O2/c1-3-18-16(21(23)27-22(24)26-18)5-4-13(2)17-10-15(14-6-8-25-9-7-14)11-19-20(17)29-12-28-19/h6-11,13H,3,12H2,1-2H3,(H4,23,24,26,27)/t13-/m0/s1" +5N1 InChIKey InChI 1.03 NRVDPWMGAWNSHR-ZDUSSCGKSA-N +5N1 SMILES_CANONICAL CACTVS 3.385 "CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(cc3OCOc23)c4ccncc4" +5N1 SMILES CACTVS 3.385 "CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(cc3OCOc23)c4ccncc4" +5N1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(cc3c2OCO3)c4ccncc4" +5N1 SMILES "OpenEye OEToolkits" 2.0.4 "CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc3c2OCO3)c4ccncc4" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5N1 acedrg 243 "dictionary generator" -5N1 acedrg_database 11 "data source" -5N1 rdkit 2017.03.2 "Chemoinformatics tool" -5N1 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5N1 acedrg 326 "dictionary generator" +5N1 acedrg_database 12 "data source" +5N1 rdkit 2023.03.3 "Chemoinformatics tool" +5N1 servalcat 0.4.120 'optimization tool' diff --git a/5/5N2.cif b/5/5N2.cif index b45416a4c..88be286ef 100644 --- a/5/5N2.cif +++ b/5/5N2.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,145 +7,208 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5N2 5N2 2-[4-[3-[(4-oxidanylidene-3~{H}-phthalazin-1-yl)methyl]phenyl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile NON-POLYMER 56 34 . -# +5N2 5N2 "2-[4-[3-[(4-oxidanylidene-3~{H}-phthalazin-1-yl)methyl]phenyl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile" NON-POLYMER 56 34 . + data_comp_5N2 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5N2 C1 C CR16 0 15.391 -2.101 44.688 -5N2 C2 C CR16 0 15.561 -3.138 43.752 -5N2 C3 C CR16 0 14.478 -3.827 43.266 -5N2 C7 C CR6 0 11.654 -2.148 45.076 -5N2 C10 C CR6 0 12.009 -4.234 43.187 -5N2 C12 C CH2 0 11.335 -1.056 46.074 -5N2 C13 C CR6 0 11.493 0.340 45.499 -5N2 C14 C CR16 0 12.371 1.257 46.068 -5N2 C15 C CR16 0 12.522 2.532 45.544 -5N2 C16 C CR16 0 11.797 2.917 44.429 -5N2 C19 C C 0 10.107 2.426 42.623 -5N2 C22 C CH2 0 8.961 4.371 43.733 -5N2 C27 C CR6 0 6.403 6.392 42.225 -5N2 C30 C CR16 0 4.866 8.680 42.010 -5N2 C31 C CR16 0 4.343 7.440 42.323 -5N2 C33 C CSP 0 8.446 7.743 41.668 -5N2 C4 C CR66 0 13.178 -3.507 43.697 -5N2 C5 C CR66 0 12.995 -2.451 44.652 -5N2 C6 C CR16 0 14.145 -1.761 45.132 -5N2 N8 N NRD6 0 10.634 -2.806 44.607 -5N2 N9 N NR6 0 10.827 -3.823 43.686 -5N2 O11 O O 0 12.067 -5.164 42.358 -5N2 C17 C CR6 0 10.897 2.033 43.842 -5N2 C18 C CR16 0 10.765 0.741 44.381 -5N2 O20 O O 0 10.162 1.676 41.650 -5N2 N21 N NR6 0 9.465 3.617 42.576 -5N2 C23 C CH2 0 7.468 4.617 43.618 -5N2 N24 N NR6 0 7.132 5.235 42.338 -5N2 C25 C CH2 0 7.636 4.488 41.189 -5N2 C26 C CH2 0 9.132 4.281 41.310 -5N2 C28 C CR6 0 7.027 7.642 41.893 -5N2 C29 C CR16 0 6.226 8.780 41.792 -5N2 N32 N NRD6 0 5.075 6.315 42.432 -5N2 N34 N NSP 0 9.571 7.823 41.435 -5N2 H1 H H 0 16.146 -1.637 45.013 -5N2 H2 H H 0 16.428 -3.361 43.455 -5N2 H3 H H 0 14.610 -4.517 42.640 -5N2 H4 H H 0 11.920 -1.151 46.842 -5N2 H5 H H 0 10.423 -1.164 46.386 -5N2 H6 H H 0 12.874 1.005 46.826 -5N2 H7 H H 0 13.124 3.138 45.947 -5N2 H8 H H 0 11.899 3.785 44.081 -5N2 H9 H H 0 9.136 3.882 44.559 -5N2 H10 H H 0 9.426 5.230 43.786 -5N2 H11 H H 0 4.309 9.438 41.946 -5N2 H12 H H 0 3.415 7.370 42.472 -5N2 H13 H H 0 14.051 -1.062 45.762 -5N2 H14 H H 0 10.111 -4.231 43.407 -5N2 H15 H H 0 10.166 0.130 43.982 -5N2 H16 H H 0 7.177 5.201 44.351 -5N2 H17 H H 0 6.990 3.764 43.700 -5N2 H18 H H 0 7.437 4.979 40.363 -5N2 H19 H H 0 7.186 3.617 41.145 -5N2 H20 H H 0 9.446 3.750 40.551 -5N2 H21 H H 0 9.581 5.148 41.275 -5N2 H22 H H 0 6.615 9.613 41.576 +5N2 C1 C1 C CR16 0 10.868 -1.373 43.422 +5N2 C2 C2 C CR16 0 9.698 -1.470 42.667 +5N2 C3 C3 C CR16 0 8.547 -0.870 43.100 +5N2 C7 C4 C CR6 0 9.625 0.709 46.301 +5N2 C10 C5 C CR6 0 7.291 0.489 44.746 +5N2 C12 C6 C CH2 0 10.794 0.936 47.239 +5N2 C13 C7 C CR6 0 11.671 2.145 46.961 +5N2 C14 C8 C CR16 0 12.377 2.771 47.991 +5N2 C15 C9 C CR16 0 13.174 3.872 47.744 +5N2 C16 C10 C CR16 0 13.291 4.376 46.465 +5N2 C19 C11 C C 0 12.745 4.357 44.010 +5N2 C22 C12 C CH2 0 10.328 4.450 43.301 +5N2 C27 C13 C CR6 0 8.803 2.721 40.533 +5N2 C30 C14 C CR16 0 6.632 2.097 38.890 +5N2 C31 C15 C CR16 0 6.706 1.736 40.196 +5N2 C33 C16 C CSP 0 9.857 3.832 38.495 +5N2 C4 C17 C CR66 0 8.530 -0.151 44.298 +5N2 C5 C18 C CR66 0 9.704 -0.046 45.070 +5N2 C6 C19 C CR16 0 10.875 -0.678 44.596 +5N2 N8 N1 N N20 0 8.513 1.281 46.680 +5N2 N9 N2 N NH1 0 7.383 1.161 45.913 +5N2 O11 O1 O O 0 6.211 0.445 44.128 +5N2 C17 C20 C CR6 0 12.621 3.776 45.404 +5N2 C18 C21 C CR16 0 11.808 2.676 45.683 +5N2 O20 O2 O O 0 13.799 4.934 43.730 +5N2 N21 N3 N NH0 0 11.762 4.193 43.087 +5N2 C23 C22 C CH2 0 9.492 3.270 42.831 +5N2 N24 N4 N NH0 0 9.821 2.881 41.451 +5N2 C25 C23 C CH2 0 11.260 2.722 41.192 +5N2 C26 C24 C CH2 0 12.058 3.925 41.671 +5N2 C28 C25 C CR6 0 8.813 3.080 39.134 +5N2 C29 C26 C CR16 0 7.691 2.789 38.351 +5N2 N32 N5 N N20 0 7.755 2.001 40.993 +5N2 N34 N6 N NSP 0 10.688 4.427 37.983 +5N2 H1 H1 H H 0 11.659 -1.791 43.119 +5N2 H2 H2 H H 0 9.701 -1.953 41.856 +5N2 H3 H3 H H 0 7.764 -0.941 42.580 +5N2 H4 H4 H H 0 11.355 0.146 47.239 +5N2 H5 H5 H H 0 10.441 1.024 48.139 +5N2 H6 H6 H H 0 12.303 2.436 48.871 +5N2 H7 H7 H H 0 13.641 4.282 48.456 +5N2 H8 H8 H H 0 13.838 5.127 46.312 +5N2 H9 H9 H H 0 10.060 5.250 42.812 +5N2 H10 H10 H H 0 10.157 4.610 44.244 +5N2 H11 H11 H H 0 5.875 1.881 38.368 +5N2 H12 H12 H H 0 5.982 1.260 40.569 +5N2 H13 H13 H H 0 11.678 -0.626 45.089 +5N2 H14 H14 H H 0 6.670 1.556 46.217 +5N2 H15 H15 H H 0 11.356 2.258 44.977 +5N2 H16 H16 H H 0 9.643 2.504 43.428 +5N2 H17 H17 H H 0 8.542 3.515 42.894 +5N2 H18 H18 H H 0 11.583 1.919 41.658 +5N2 H19 H19 H H 0 11.415 2.589 40.233 +5N2 H20 H20 H H 0 11.832 4.704 41.130 +5N2 H21 H21 H H 0 13.007 3.743 41.557 +5N2 H22 H22 H H 0 7.670 3.056 37.445 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5N2 C1 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +5N2 C2 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +5N2 C3 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +5N2 C7 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a])(CC[6a]HH){2|H<1>,3|C<3>} +5N2 C10 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a]H)(O){1|H<1>,3|C<3>} +5N2 C12 C(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(H)2 +5N2 C13 C[6a](C[6a]C[6a]H)2(CC[6a]HH){1|H<1>,2|C<3>} +5N2 C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +5N2 C15 C[6a](C[6a]C[6a]H)2(H){1|C<4>,2|C<3>} +5N2 C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +5N2 C19 C(C[6a]C[6a]2)(N[6]C[6]2)(O) +5N2 C22 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +5N2 C27 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(N[6]C[6]2){1|C<3>,2|C<4>,6|H<1>} +5N2 C30 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<2>,1|C<3>} +5N2 C31 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +5N2 C33 C(C[6a]C[6a]2)(N) +5N2 C4 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|N<2>,3|H<1>} +5N2 C5 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]C){1|C<3>,1|N<3>,1|O<1>,2|H<1>} +5N2 C6 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +5N2 N8 N[6a](C[6a]C[6a,6a]C)(N[6a]C[6a]H){1|O<1>,2|C<3>} +5N2 N9 N[6a](C[6a]C[6a,6a]O)(N[6a]C[6a])(H){1|C<4>,2|C<3>} +5N2 O11 O(C[6a]C[6a,6a]N[6a]) +5N2 C17 C[6a](C[6a]C[6a]H)2(CN[6]O){1|C<3>,1|C<4>,1|H<1>} +5N2 C18 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +5N2 O20 O(CC[6a]N[6]) +5N2 N21 N[6](C[6]C[6]HH)2(CC[6a]O){1|N<3>,4|H<1>} +5N2 C23 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>} +5N2 N24 N[6](C[6a]C[6a]N[6a])(C[6]C[6]HH)2{1|C<2>,1|N<3>,2|C<3>,4|H<1>} +5N2 C25 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>} +5N2 C26 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +5N2 C28 C[6a](C[6a]N[6a]N[6])(C[6a]C[6a]H)(CN){1|C<3>,1|H<1>,2|C<4>} +5N2 C29 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>} +5N2 N32 N[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +5N2 N34 N(CC[6a]) +5N2 H1 H(C[6a]C[6a]2) +5N2 H2 H(C[6a]C[6a]2) +5N2 H3 H(C[6a]C[6a,6a]C[6a]) +5N2 H4 H(CC[6a]2H) +5N2 H5 H(CC[6a]2H) +5N2 H6 H(C[6a]C[6a]2) +5N2 H7 H(C[6a]C[6a]2) +5N2 H8 H(C[6a]C[6a]2) +5N2 H9 H(C[6]C[6]N[6]H) +5N2 H10 H(C[6]C[6]N[6]H) +5N2 H11 H(C[6a]C[6a]2) +5N2 H12 H(C[6a]C[6a]N[6a]) +5N2 H13 H(C[6a]C[6a,6a]C[6a]) +5N2 H14 H(N[6a]C[6a]N[6a]) +5N2 H15 H(C[6a]C[6a]2) +5N2 H16 H(C[6]C[6]N[6]H) +5N2 H17 H(C[6]C[6]N[6]H) +5N2 H18 H(C[6]C[6]N[6]H) +5N2 H19 H(C[6]C[6]N[6]H) +5N2 H20 H(C[6]C[6]N[6]H) +5N2 H21 H(C[6]C[6]N[6]H) +5N2 H22 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5N2 C33 N34 TRIPLE n 1.149 0.0200 1.149 0.0200 -5N2 C33 C28 SINGLE n 1.440 0.0102 1.440 0.0102 -5N2 C28 C29 SINGLE y 1.392 0.0100 1.392 0.0100 -5N2 C30 C29 DOUBLE y 1.379 0.0100 1.379 0.0100 -5N2 C27 C28 DOUBLE y 1.425 0.0142 1.425 0.0142 -5N2 C10 O11 DOUBLE n 1.246 0.0100 1.246 0.0100 -5N2 C25 C26 SINGLE n 1.514 0.0100 1.514 0.0100 -5N2 N24 C25 SINGLE n 1.458 0.0100 1.458 0.0100 -5N2 N21 C26 SINGLE n 1.462 0.0100 1.462 0.0100 -5N2 C19 O20 DOUBLE n 1.228 0.0115 1.228 0.0115 -5N2 C30 C31 SINGLE y 1.374 0.0152 1.374 0.0152 -5N2 C27 N24 SINGLE n 1.364 0.0191 1.364 0.0191 -5N2 C27 N32 SINGLE y 1.339 0.0118 1.339 0.0118 -5N2 C10 N9 SINGLE y 1.345 0.0100 1.345 0.0100 -5N2 C10 C4 SINGLE y 1.464 0.0100 1.464 0.0100 -5N2 C23 N24 SINGLE n 1.458 0.0100 1.458 0.0100 -5N2 C19 N21 SINGLE n 1.344 0.0100 1.344 0.0100 -5N2 C22 N21 SINGLE n 1.462 0.0100 1.462 0.0100 -5N2 C3 C4 DOUBLE y 1.393 0.0167 1.393 0.0167 -5N2 C2 C3 SINGLE y 1.369 0.0100 1.369 0.0100 -5N2 N8 N9 SINGLE y 1.378 0.0148 1.378 0.0148 -5N2 C19 C17 SINGLE n 1.502 0.0100 1.502 0.0100 -5N2 C4 C5 SINGLE y 1.425 0.0129 1.425 0.0129 -5N2 C31 N32 DOUBLE y 1.342 0.0100 1.342 0.0100 -5N2 C1 C2 DOUBLE y 1.402 0.0131 1.402 0.0131 -5N2 C22 C23 SINGLE n 1.514 0.0100 1.514 0.0100 -5N2 C7 N8 DOUBLE y 1.297 0.0100 1.297 0.0100 -5N2 C17 C18 DOUBLE y 1.400 0.0127 1.400 0.0127 -5N2 C16 C17 SINGLE y 1.388 0.0100 1.388 0.0100 -5N2 C7 C5 SINGLE y 1.431 0.0100 1.431 0.0100 -5N2 C5 C6 DOUBLE y 1.418 0.0111 1.418 0.0111 -5N2 C13 C18 SINGLE y 1.389 0.0100 1.389 0.0100 -5N2 C1 C6 SINGLE y 1.363 0.0103 1.363 0.0103 -5N2 C7 C12 SINGLE n 1.510 0.0100 1.510 0.0100 -5N2 C15 C16 DOUBLE y 1.382 0.0100 1.382 0.0100 -5N2 C12 C13 SINGLE n 1.517 0.0100 1.517 0.0100 -5N2 C13 C14 DOUBLE y 1.386 0.0100 1.386 0.0100 -5N2 C14 C15 SINGLE y 1.383 0.0105 1.383 0.0105 -5N2 C1 H1 SINGLE n 1.082 0.0130 0.944 0.0184 -5N2 C2 H2 SINGLE n 1.082 0.0130 0.944 0.0184 -5N2 C3 H3 SINGLE n 1.082 0.0130 0.942 0.0200 -5N2 C12 H4 SINGLE n 1.089 0.0100 0.970 0.0100 -5N2 C12 H5 SINGLE n 1.089 0.0100 0.970 0.0100 -5N2 C14 H6 SINGLE n 1.082 0.0130 0.944 0.0174 -5N2 C15 H7 SINGLE n 1.082 0.0130 0.945 0.0184 -5N2 C16 H8 SINGLE n 1.082 0.0130 0.941 0.0168 -5N2 C22 H9 SINGLE n 1.089 0.0100 0.978 0.0161 -5N2 C22 H10 SINGLE n 1.089 0.0100 0.978 0.0161 -5N2 C30 H11 SINGLE n 1.082 0.0130 0.943 0.0100 -5N2 C31 H12 SINGLE n 1.082 0.0130 0.943 0.0178 -5N2 C6 H13 SINGLE n 1.082 0.0130 0.948 0.0200 -5N2 N9 H14 SINGLE n 1.016 0.0100 0.869 0.0200 -5N2 C18 H15 SINGLE n 1.082 0.0130 0.944 0.0147 -5N2 C23 H16 SINGLE n 1.089 0.0100 0.981 0.0152 -5N2 C23 H17 SINGLE n 1.089 0.0100 0.981 0.0152 -5N2 C25 H18 SINGLE n 1.089 0.0100 0.981 0.0152 -5N2 C25 H19 SINGLE n 1.089 0.0100 0.981 0.0152 -5N2 C26 H20 SINGLE n 1.089 0.0100 0.978 0.0161 -5N2 C26 H21 SINGLE n 1.089 0.0100 0.978 0.0161 -5N2 C29 H22 SINGLE n 1.082 0.0130 0.945 0.0100 +5N2 C33 N34 TRIPLE n 1.143 0.0104 1.143 0.0104 +5N2 C33 C28 SINGLE n 1.436 0.0100 1.436 0.0100 +5N2 C28 C29 SINGLE y 1.399 0.0100 1.399 0.0100 +5N2 C30 C29 DOUBLE y 1.379 0.0100 1.379 0.0100 +5N2 C27 C28 DOUBLE y 1.428 0.0125 1.428 0.0125 +5N2 C10 O11 DOUBLE n 1.245 0.0100 1.245 0.0100 +5N2 C25 C26 SINGLE n 1.516 0.0100 1.516 0.0100 +5N2 N24 C25 SINGLE n 1.457 0.0100 1.457 0.0100 +5N2 N21 C26 SINGLE n 1.462 0.0100 1.462 0.0100 +5N2 C19 O20 DOUBLE n 1.231 0.0100 1.231 0.0100 +5N2 C30 C31 SINGLE y 1.373 0.0197 1.373 0.0197 +5N2 C27 N24 SINGLE n 1.351 0.0144 1.351 0.0144 +5N2 C27 N32 SINGLE y 1.341 0.0127 1.341 0.0127 +5N2 C10 N9 SINGLE y 1.352 0.0124 1.352 0.0124 +5N2 C10 C4 SINGLE y 1.463 0.0100 1.463 0.0100 +5N2 C23 N24 SINGLE n 1.457 0.0100 1.457 0.0100 +5N2 C19 N21 SINGLE n 1.344 0.0100 1.344 0.0100 +5N2 C22 N21 SINGLE n 1.462 0.0100 1.462 0.0100 +5N2 C3 C4 DOUBLE y 1.393 0.0153 1.393 0.0153 +5N2 C2 C3 SINGLE y 1.370 0.0100 1.370 0.0100 +5N2 N8 N9 SINGLE y 1.374 0.0133 1.374 0.0133 +5N2 C19 C17 SINGLE n 1.501 0.0103 1.501 0.0103 +5N2 C4 C5 SINGLE y 1.405 0.0100 1.405 0.0100 +5N2 C31 N32 DOUBLE y 1.344 0.0100 1.344 0.0100 +5N2 C1 C2 DOUBLE y 1.402 0.0144 1.402 0.0144 +5N2 C22 C23 SINGLE n 1.516 0.0100 1.516 0.0100 +5N2 C7 N8 DOUBLE y 1.306 0.0102 1.306 0.0102 +5N2 C17 C18 DOUBLE y 1.392 0.0100 1.392 0.0100 +5N2 C16 C17 SINGLE y 1.388 0.0100 1.388 0.0100 +5N2 C7 C5 SINGLE y 1.438 0.0100 1.438 0.0100 +5N2 C5 C6 DOUBLE y 1.407 0.0100 1.407 0.0100 +5N2 C13 C18 SINGLE y 1.387 0.0100 1.387 0.0100 +5N2 C1 C6 SINGLE y 1.365 0.0100 1.365 0.0100 +5N2 C7 C12 SINGLE n 1.508 0.0100 1.508 0.0100 +5N2 C15 C16 DOUBLE y 1.381 0.0118 1.381 0.0118 +5N2 C12 C13 SINGLE n 1.513 0.0100 1.513 0.0100 +5N2 C13 C14 DOUBLE y 1.397 0.0100 1.397 0.0100 +5N2 C14 C15 SINGLE y 1.383 0.0130 1.383 0.0130 +5N2 C1 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +5N2 C2 H2 SINGLE n 1.085 0.0150 0.944 0.0200 +5N2 C3 H3 SINGLE n 1.085 0.0150 0.943 0.0200 +5N2 C12 H4 SINGLE n 1.092 0.0100 0.970 0.0100 +5N2 C12 H5 SINGLE n 1.092 0.0100 0.970 0.0100 +5N2 C14 H6 SINGLE n 1.085 0.0150 0.944 0.0143 +5N2 C15 H7 SINGLE n 1.085 0.0150 0.945 0.0197 +5N2 C16 H8 SINGLE n 1.085 0.0150 0.942 0.0169 +5N2 C22 H9 SINGLE n 1.092 0.0100 0.973 0.0175 +5N2 C22 H10 SINGLE n 1.092 0.0100 0.973 0.0175 +5N2 C30 H11 SINGLE n 1.085 0.0150 0.944 0.0182 +5N2 C31 H12 SINGLE n 1.085 0.0150 0.943 0.0175 +5N2 C6 H13 SINGLE n 1.085 0.0150 0.947 0.0200 +5N2 N9 H14 SINGLE n 1.013 0.0120 0.870 0.0200 +5N2 C18 H15 SINGLE n 1.085 0.0150 0.944 0.0149 +5N2 C23 H16 SINGLE n 1.092 0.0100 0.983 0.0137 +5N2 C23 H17 SINGLE n 1.092 0.0100 0.983 0.0137 +5N2 C25 H18 SINGLE n 1.092 0.0100 0.983 0.0137 +5N2 C25 H19 SINGLE n 1.092 0.0100 0.983 0.0137 +5N2 C26 H20 SINGLE n 1.092 0.0100 0.973 0.0175 +5N2 C26 H21 SINGLE n 1.092 0.0100 0.973 0.0175 +5N2 C29 H22 SINGLE n 1.085 0.0150 0.945 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -154,108 +216,109 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5N2 C2 C1 C6 120.435 1.50 -5N2 C2 C1 H1 119.754 1.50 -5N2 C6 C1 H1 119.810 1.50 -5N2 C3 C2 C1 120.435 1.50 -5N2 C3 C2 H2 119.810 1.50 -5N2 C1 C2 H2 119.754 1.50 -5N2 C4 C3 C2 120.064 1.50 -5N2 C4 C3 H3 120.073 1.50 -5N2 C2 C3 H3 119.863 1.50 -5N2 N8 C7 C5 121.352 1.50 -5N2 N8 C7 C12 116.545 1.50 -5N2 C5 C7 C12 122.103 1.50 -5N2 O11 C10 N9 121.003 1.50 -5N2 O11 C10 C4 123.941 1.50 -5N2 N9 C10 C4 115.057 1.50 -5N2 C7 C12 C13 113.277 2.67 -5N2 C7 C12 H4 108.988 1.50 -5N2 C7 C12 H5 108.988 1.50 -5N2 C13 C12 H4 108.909 1.50 -5N2 C13 C12 H5 108.909 1.50 -5N2 H4 C12 H5 107.731 1.50 -5N2 C18 C13 C12 121.164 1.50 -5N2 C18 C13 C14 117.672 1.50 -5N2 C12 C13 C14 121.164 1.50 -5N2 C13 C14 C15 121.167 1.50 -5N2 C13 C14 H6 119.260 1.50 -5N2 C15 C14 H6 119.573 1.50 -5N2 C16 C15 C14 120.261 1.50 -5N2 C16 C15 H7 119.870 1.50 -5N2 C14 C15 H7 119.870 1.50 -5N2 C17 C16 C15 120.367 1.50 -5N2 C17 C16 H8 119.899 1.50 -5N2 C15 C16 H8 119.734 1.50 -5N2 O20 C19 N21 122.185 1.50 -5N2 O20 C19 C17 119.218 1.50 -5N2 N21 C19 C17 118.597 1.50 -5N2 N21 C22 C23 110.353 1.50 -5N2 N21 C22 H9 109.452 1.50 -5N2 N21 C22 H10 109.452 1.50 -5N2 C23 C22 H9 109.482 1.50 -5N2 C23 C22 H10 109.482 1.50 -5N2 H9 C22 H10 108.187 1.50 -5N2 C28 C27 N24 120.976 1.50 -5N2 C28 C27 N32 120.915 1.50 -5N2 N24 C27 N32 118.109 1.50 -5N2 C29 C30 C31 118.499 1.50 -5N2 C29 C30 H11 120.756 1.50 -5N2 C31 C30 H11 120.744 1.50 -5N2 C30 C31 N32 124.138 1.50 -5N2 C30 C31 H12 118.415 1.50 -5N2 N32 C31 H12 117.439 1.88 -5N2 N34 C33 C28 177.968 1.50 -5N2 C10 C4 C3 120.920 1.50 -5N2 C10 C4 C5 119.784 1.50 -5N2 C3 C4 C5 119.296 1.50 -5N2 C4 C5 C7 118.323 1.50 -5N2 C4 C5 C6 119.296 1.50 -5N2 C7 C5 C6 122.380 1.75 -5N2 C5 C6 C1 120.473 1.50 -5N2 C5 C6 H13 119.774 1.50 -5N2 C1 C6 H13 119.753 1.50 -5N2 N9 N8 C7 119.280 1.54 -5N2 C10 N9 N8 126.205 1.50 -5N2 C10 N9 H14 117.319 1.50 -5N2 N8 N9 H14 116.477 1.70 -5N2 C19 C17 C18 120.276 1.95 -5N2 C19 C17 C16 120.436 1.91 -5N2 C18 C17 C16 119.288 1.50 -5N2 C17 C18 C13 121.244 1.50 -5N2 C17 C18 H15 119.662 1.50 -5N2 C13 C18 H15 119.093 1.50 -5N2 C26 N21 C19 123.266 2.56 -5N2 C26 N21 C22 113.469 1.50 -5N2 C19 N21 C22 123.266 2.56 -5N2 N24 C23 C22 110.457 1.50 -5N2 N24 C23 H16 109.309 1.50 -5N2 N24 C23 H17 109.309 1.50 -5N2 C22 C23 H16 109.514 1.50 -5N2 C22 C23 H17 109.514 1.50 -5N2 H16 C23 H17 108.196 1.50 -5N2 C25 N24 C27 123.295 1.63 -5N2 C25 N24 C23 113.410 1.54 -5N2 C27 N24 C23 123.295 1.63 -5N2 C26 C25 N24 110.457 1.50 -5N2 C26 C25 H18 109.514 1.50 -5N2 C26 C25 H19 109.514 1.50 -5N2 N24 C25 H18 109.309 1.50 -5N2 N24 C25 H19 109.309 1.50 -5N2 H18 C25 H19 108.196 1.50 -5N2 C25 C26 N21 110.353 1.50 -5N2 C25 C26 H20 109.482 1.50 -5N2 C25 C26 H21 109.482 1.50 -5N2 N21 C26 H20 109.452 1.50 -5N2 N21 C26 H21 109.452 1.50 -5N2 H20 C26 H21 108.187 1.50 -5N2 C33 C28 C29 120.341 1.50 -5N2 C33 C28 C27 120.450 2.59 -5N2 C29 C28 C27 119.210 1.50 -5N2 C28 C29 C30 119.884 1.50 -5N2 C28 C29 H22 119.890 1.50 -5N2 C30 C29 H22 120.227 1.50 -5N2 C27 N32 C31 117.362 1.50 +5N2 C2 C1 C6 120.420 1.50 +5N2 C2 C1 H1 119.775 1.50 +5N2 C6 C1 H1 119.805 1.50 +5N2 C3 C2 C1 120.420 1.50 +5N2 C3 C2 H2 119.805 1.50 +5N2 C1 C2 H2 119.775 1.50 +5N2 C4 C3 C2 120.126 1.50 +5N2 C4 C3 H3 120.025 1.50 +5N2 C2 C3 H3 119.849 1.50 +5N2 N8 C7 C5 121.513 1.50 +5N2 N8 C7 C12 116.564 2.50 +5N2 C5 C7 C12 121.923 1.50 +5N2 O11 C10 N9 120.729 1.50 +5N2 O11 C10 C4 124.295 1.50 +5N2 N9 C10 C4 114.976 1.50 +5N2 C7 C12 C13 113.235 3.00 +5N2 C7 C12 H4 108.823 1.50 +5N2 C7 C12 H5 108.823 1.50 +5N2 C13 C12 H4 108.820 1.50 +5N2 C13 C12 H5 108.820 1.50 +5N2 H4 C12 H5 107.712 1.50 +5N2 C18 C13 C12 120.871 1.91 +5N2 C18 C13 C14 117.754 1.50 +5N2 C12 C13 C14 121.374 1.50 +5N2 C13 C14 C15 121.059 1.50 +5N2 C13 C14 H6 119.308 1.50 +5N2 C15 C14 H6 119.639 1.50 +5N2 C16 C15 C14 120.287 1.50 +5N2 C16 C15 H7 119.857 1.50 +5N2 C14 C15 H7 119.857 1.50 +5N2 C17 C16 C15 120.351 1.50 +5N2 C17 C16 H8 119.891 1.50 +5N2 C15 C16 H8 119.758 1.50 +5N2 O20 C19 N21 122.338 1.50 +5N2 O20 C19 C17 119.486 2.03 +5N2 N21 C19 C17 118.176 1.50 +5N2 N21 C22 C23 110.536 1.50 +5N2 N21 C22 H9 109.550 1.50 +5N2 N21 C22 H10 109.550 1.50 +5N2 C23 C22 H9 109.480 1.50 +5N2 C23 C22 H10 109.480 1.50 +5N2 H9 C22 H10 108.210 1.50 +5N2 C28 C27 N24 122.739 3.00 +5N2 C28 C27 N32 120.295 1.94 +5N2 N24 C27 N32 116.967 1.50 +5N2 C29 C30 C31 118.685 1.50 +5N2 C29 C30 H11 120.673 1.50 +5N2 C31 C30 H11 120.642 1.50 +5N2 C30 C31 N32 123.923 1.50 +5N2 C30 C31 H12 118.327 1.50 +5N2 N32 C31 H12 117.750 1.50 +5N2 N34 C33 C28 180.000 3.00 +5N2 C10 C4 C3 120.534 1.50 +5N2 C10 C4 C5 120.192 1.50 +5N2 C3 C4 C5 119.274 1.50 +5N2 C4 C5 C7 118.358 1.50 +5N2 C4 C5 C6 119.274 1.50 +5N2 C7 C5 C6 122.369 3.00 +5N2 C5 C6 C1 120.487 1.50 +5N2 C5 C6 H13 119.791 1.50 +5N2 C1 C6 H13 119.722 1.50 +5N2 N9 N8 C7 119.248 2.38 +5N2 C10 N9 N8 125.712 1.50 +5N2 C10 N9 H14 118.231 1.50 +5N2 N8 N9 H14 116.057 3.00 +5N2 C19 C17 C18 120.344 3.00 +5N2 C19 C17 C16 120.475 3.00 +5N2 C18 C17 C16 119.181 1.50 +5N2 C17 C18 C13 121.361 1.50 +5N2 C17 C18 H15 119.696 1.50 +5N2 C13 C18 H15 118.943 1.50 +5N2 C26 N21 C19 123.242 3.00 +5N2 C26 N21 C22 113.516 1.50 +5N2 C19 N21 C22 123.242 3.00 +5N2 N24 C23 C22 110.204 1.50 +5N2 N24 C23 H16 109.437 1.50 +5N2 N24 C23 H17 109.437 1.50 +5N2 C22 C23 H16 109.538 1.50 +5N2 C22 C23 H17 109.538 1.50 +5N2 H16 C23 H17 108.159 1.50 +5N2 C25 N24 C27 122.881 3.00 +5N2 C25 N24 C23 114.237 2.91 +5N2 C27 N24 C23 122.881 3.00 +5N2 C26 C25 N24 110.204 1.50 +5N2 C26 C25 H18 109.538 1.50 +5N2 C26 C25 H19 109.538 1.50 +5N2 N24 C25 H18 109.437 1.50 +5N2 N24 C25 H19 109.437 1.50 +5N2 H18 C25 H19 108.159 1.50 +5N2 C25 C26 N21 110.536 1.50 +5N2 C25 C26 H20 109.480 1.50 +5N2 C25 C26 H21 109.480 1.50 +5N2 N21 C26 H20 109.550 1.50 +5N2 N21 C26 H21 109.550 1.50 +5N2 H20 C26 H21 108.210 1.50 +5N2 C33 C28 C29 118.945 1.50 +5N2 C33 C28 C27 121.708 3.00 +5N2 C29 C28 C27 119.347 1.61 +5N2 C28 C29 C30 120.149 1.50 +5N2 C28 C29 H22 119.734 1.50 +5N2 C30 C29 H22 120.118 1.50 +5N2 C27 N32 C31 117.601 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -266,116 +329,160 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5N2 const_37 C6 C1 C2 C3 0.000 10.0 2 -5N2 const_77 C2 C1 C6 C5 0.000 10.0 2 -5N2 sp2_sp2_10 C18 C17 C19 O20 0.000 5.0 2 -5N2 sp2_sp2_7 O20 C19 N21 C26 0.000 5.0 2 -5N2 sp2_sp3_4 C19 N21 C22 C23 180.000 10.0 6 -5N2 sp3_sp3_10 N21 C22 C23 N24 180.000 10.0 3 -5N2 sp2_sp2_1 C28 C27 N24 C25 180.000 5.0 2 -5N2 const_56 N24 C27 C28 C33 0.000 10.0 2 -5N2 const_71 C28 C27 N32 C31 0.000 10.0 2 -5N2 const_65 C29 C30 C31 N32 0.000 10.0 2 -5N2 const_61 C28 C29 C30 C31 0.000 10.0 2 -5N2 const_69 C30 C31 N32 C27 0.000 10.0 2 -5N2 other_tor_1 N34 C33 C28 C29 90.000 10.0 1 -5N2 const_13 C10 C4 C5 C7 0.000 10.0 2 -5N2 const_49 C4 C5 C6 C1 0.000 10.0 2 -5N2 const_sp2_sp2_3 C7 N8 N9 C10 0.000 5.0 2 -5N2 const_41 C1 C2 C3 C4 0.000 10.0 2 -5N2 const_23 C19 C17 C18 C13 180.000 10.0 2 -5N2 sp2_sp3_10 C19 N21 C26 C25 180.000 10.0 6 -5N2 sp2_sp3_19 C25 N24 C23 C22 0.000 10.0 6 -5N2 sp2_sp3_16 C27 N24 C25 C26 180.000 10.0 6 -5N2 sp3_sp3_1 N24 C25 C26 N21 60.000 10.0 3 -5N2 const_46 C2 C3 C4 C10 180.000 10.0 2 -5N2 const_59 C33 C28 C29 C30 180.000 10.0 2 -5N2 const_74 C4 C5 C7 C12 180.000 10.0 2 -5N2 const_sp2_sp2_2 C12 C7 N8 N9 180.000 5.0 2 -5N2 sp2_sp3_26 N8 C7 C12 C13 -90.000 10.0 6 -5N2 const_12 O11 C10 C4 C3 0.000 10.0 2 -5N2 const_sp2_sp2_7 O11 C10 N9 N8 180.000 5.0 2 -5N2 sp2_sp3_32 C18 C13 C12 C7 -90.000 10.0 6 -5N2 const_19 C12 C13 C18 C17 180.000 10.0 2 -5N2 const_83 C12 C13 C14 C15 180.000 10.0 2 -5N2 const_33 C13 C14 C15 C16 0.000 10.0 2 -5N2 const_29 C14 C15 C16 C17 0.000 10.0 2 -5N2 const_26 C15 C16 C17 C19 180.000 10.0 2 +5N2 const_0 C6 C1 C2 C3 0.000 0.0 1 +5N2 const_1 C2 C1 C6 C5 0.000 0.0 1 +5N2 sp2_sp2_1 C18 C17 C19 O20 0.000 5.0 2 +5N2 sp2_sp2_2 O20 C19 N21 C26 0.000 5.0 2 +5N2 sp2_sp3_1 C19 N21 C22 C23 180.000 20.0 6 +5N2 sp3_sp3_1 N21 C22 C23 N24 180.000 10.0 3 +5N2 sp2_sp2_3 C28 C27 N24 C25 180.000 5.0 2 +5N2 const_2 N24 C27 C28 C33 0.000 0.0 1 +5N2 const_3 C28 C27 N32 C31 0.000 0.0 1 +5N2 const_4 C29 C30 C31 N32 0.000 0.0 1 +5N2 const_5 C28 C29 C30 C31 0.000 0.0 1 +5N2 const_6 C30 C31 N32 C27 0.000 0.0 1 +5N2 const_7 C10 C4 C5 C7 0.000 0.0 1 +5N2 const_8 C4 C5 C6 C1 0.000 0.0 1 +5N2 const_9 C7 N8 N9 C10 0.000 0.0 1 +5N2 const_10 C1 C2 C3 C4 0.000 0.0 1 +5N2 const_11 C19 C17 C18 C13 180.000 0.0 1 +5N2 sp2_sp3_2 C19 N21 C26 C25 180.000 20.0 6 +5N2 sp2_sp3_3 C25 N24 C23 C22 0.000 20.0 6 +5N2 sp2_sp3_4 C27 N24 C25 C26 180.000 20.0 6 +5N2 sp3_sp3_2 N24 C25 C26 N21 60.000 10.0 3 +5N2 const_12 C2 C3 C4 C10 180.000 0.0 1 +5N2 const_13 C33 C28 C29 C30 180.000 0.0 1 +5N2 const_14 C4 C5 C7 C12 180.000 0.0 1 +5N2 const_15 C12 C7 N8 N9 180.000 0.0 1 +5N2 sp2_sp3_5 N8 C7 C12 C13 -90.000 20.0 6 +5N2 const_16 O11 C10 C4 C3 0.000 0.0 1 +5N2 const_17 O11 C10 N9 N8 180.000 0.0 1 +5N2 sp2_sp3_6 C18 C13 C12 C7 -90.000 20.0 6 +5N2 const_18 C12 C13 C18 C17 180.000 0.0 1 +5N2 const_19 C12 C13 C14 C15 180.000 0.0 1 +5N2 const_20 C13 C14 C15 C16 0.000 0.0 1 +5N2 const_21 C14 C15 C16 C17 0.000 0.0 1 +5N2 const_22 C15 C16 C17 C19 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5N2 plan-1 C1 0.020 -5N2 plan-1 C10 0.020 -5N2 plan-1 C12 0.020 -5N2 plan-1 C2 0.020 -5N2 plan-1 C3 0.020 -5N2 plan-1 C4 0.020 -5N2 plan-1 C5 0.020 -5N2 plan-1 C6 0.020 -5N2 plan-1 C7 0.020 -5N2 plan-1 H1 0.020 -5N2 plan-1 H13 0.020 -5N2 plan-1 H14 0.020 -5N2 plan-1 H2 0.020 -5N2 plan-1 H3 0.020 -5N2 plan-1 N8 0.020 -5N2 plan-1 N9 0.020 -5N2 plan-1 O11 0.020 -5N2 plan-2 C27 0.020 -5N2 plan-2 C28 0.020 -5N2 plan-2 C29 0.020 -5N2 plan-2 C30 0.020 -5N2 plan-2 C31 0.020 -5N2 plan-2 C33 0.020 -5N2 plan-2 H11 0.020 -5N2 plan-2 H12 0.020 -5N2 plan-2 H22 0.020 -5N2 plan-2 N24 0.020 -5N2 plan-2 N32 0.020 -5N2 plan-3 C12 0.020 -5N2 plan-3 C13 0.020 -5N2 plan-3 C14 0.020 -5N2 plan-3 C15 0.020 -5N2 plan-3 C16 0.020 -5N2 plan-3 C17 0.020 -5N2 plan-3 C18 0.020 -5N2 plan-3 C19 0.020 -5N2 plan-3 H15 0.020 -5N2 plan-3 H6 0.020 -5N2 plan-3 H7 0.020 -5N2 plan-3 H8 0.020 -5N2 plan-4 C17 0.020 -5N2 plan-4 C19 0.020 -5N2 plan-4 N21 0.020 -5N2 plan-4 O20 0.020 -5N2 plan-5 C19 0.020 -5N2 plan-5 C22 0.020 -5N2 plan-5 C26 0.020 -5N2 plan-5 N21 0.020 -5N2 plan-6 C23 0.020 -5N2 plan-6 C25 0.020 -5N2 plan-6 C27 0.020 -5N2 plan-6 N24 0.020 +5N2 plan-1 C1 0.020 +5N2 plan-1 C10 0.020 +5N2 plan-1 C2 0.020 +5N2 plan-1 C3 0.020 +5N2 plan-1 C4 0.020 +5N2 plan-1 C5 0.020 +5N2 plan-1 C6 0.020 +5N2 plan-1 C7 0.020 +5N2 plan-1 H1 0.020 +5N2 plan-1 H13 0.020 +5N2 plan-1 H2 0.020 +5N2 plan-1 H3 0.020 +5N2 plan-2 C27 0.020 +5N2 plan-2 C28 0.020 +5N2 plan-2 C29 0.020 +5N2 plan-2 C30 0.020 +5N2 plan-2 C31 0.020 +5N2 plan-2 C33 0.020 +5N2 plan-2 H11 0.020 +5N2 plan-2 H12 0.020 +5N2 plan-2 H22 0.020 +5N2 plan-2 N24 0.020 +5N2 plan-2 N32 0.020 +5N2 plan-3 C10 0.020 +5N2 plan-3 C12 0.020 +5N2 plan-3 C3 0.020 +5N2 plan-3 C4 0.020 +5N2 plan-3 C5 0.020 +5N2 plan-3 C6 0.020 +5N2 plan-3 C7 0.020 +5N2 plan-3 H14 0.020 +5N2 plan-3 N8 0.020 +5N2 plan-3 N9 0.020 +5N2 plan-3 O11 0.020 +5N2 plan-4 C12 0.020 +5N2 plan-4 C13 0.020 +5N2 plan-4 C14 0.020 +5N2 plan-4 C15 0.020 +5N2 plan-4 C16 0.020 +5N2 plan-4 C17 0.020 +5N2 plan-4 C18 0.020 +5N2 plan-4 C19 0.020 +5N2 plan-4 H15 0.020 +5N2 plan-4 H6 0.020 +5N2 plan-4 H7 0.020 +5N2 plan-4 H8 0.020 +5N2 plan-5 C17 0.020 +5N2 plan-5 C19 0.020 +5N2 plan-5 N21 0.020 +5N2 plan-5 O20 0.020 +5N2 plan-6 C19 0.020 +5N2 plan-6 C22 0.020 +5N2 plan-6 C26 0.020 +5N2 plan-6 N21 0.020 +5N2 plan-7 C23 0.020 +5N2 plan-7 C25 0.020 +5N2 plan-7 C27 0.020 +5N2 plan-7 N24 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5N2 ring-1 C1 YES +5N2 ring-1 C2 YES +5N2 ring-1 C3 YES +5N2 ring-1 C4 YES +5N2 ring-1 C5 YES +5N2 ring-1 C6 YES +5N2 ring-2 C22 NO +5N2 ring-2 N21 NO +5N2 ring-2 C23 NO +5N2 ring-2 N24 NO +5N2 ring-2 C25 NO +5N2 ring-2 C26 NO +5N2 ring-3 C27 YES +5N2 ring-3 C30 YES +5N2 ring-3 C31 YES +5N2 ring-3 C28 YES +5N2 ring-3 C29 YES +5N2 ring-3 N32 YES +5N2 ring-4 C7 YES +5N2 ring-4 C10 YES +5N2 ring-4 C4 YES +5N2 ring-4 C5 YES +5N2 ring-4 N8 YES +5N2 ring-4 N9 YES +5N2 ring-5 C13 YES +5N2 ring-5 C14 YES +5N2 ring-5 C15 YES +5N2 ring-5 C16 YES +5N2 ring-5 C17 YES +5N2 ring-5 C18 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5N2 InChI InChI 1.03 InChI=1S/C26H22N6O2/c27-17-20-7-4-10-28-24(20)31-11-13-32(14-12-31)26(34)19-6-3-5-18(15-19)16-23-21-8-1-2-9-22(21)25(33)30-29-23/h1-10,15H,11-14,16H2,(H,30,33) -5N2 InChIKey InChI 1.03 ZDDPBFWHZOJFHF-UHFFFAOYSA-N -5N2 SMILES_CANONICAL CACTVS 3.385 O=C1NN=C(Cc2cccc(c2)C(=O)N3CCN(CC3)c4ncccc4C#N)c5ccccc15 -5N2 SMILES CACTVS 3.385 O=C1NN=C(Cc2cccc(c2)C(=O)N3CCN(CC3)c4ncccc4C#N)c5ccccc15 -5N2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 c1ccc2c(c1)C(=NNC2=O)Cc3cccc(c3)C(=O)N4CCN(CC4)c5c(cccn5)C#N -5N2 SMILES "OpenEye OEToolkits" 2.0.4 c1ccc2c(c1)C(=NNC2=O)Cc3cccc(c3)C(=O)N4CCN(CC4)c5c(cccn5)C#N +5N2 InChI InChI 1.03 "InChI=1S/C26H22N6O2/c27-17-20-7-4-10-28-24(20)31-11-13-32(14-12-31)26(34)19-6-3-5-18(15-19)16-23-21-8-1-2-9-22(21)25(33)30-29-23/h1-10,15H,11-14,16H2,(H,30,33)" +5N2 InChIKey InChI 1.03 ZDDPBFWHZOJFHF-UHFFFAOYSA-N +5N2 SMILES_CANONICAL CACTVS 3.385 "O=C1NN=C(Cc2cccc(c2)C(=O)N3CCN(CC3)c4ncccc4C#N)c5ccccc15" +5N2 SMILES CACTVS 3.385 "O=C1NN=C(Cc2cccc(c2)C(=O)N3CCN(CC3)c4ncccc4C#N)c5ccccc15" +5N2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)C(=NNC2=O)Cc3cccc(c3)C(=O)N4CCN(CC4)c5c(cccn5)C#N" +5N2 SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)C(=NNC2=O)Cc3cccc(c3)C(=O)N4CCN(CC4)c5c(cccn5)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5N2 acedrg 243 "dictionary generator" -5N2 acedrg_database 11 "data source" -5N2 rdkit 2017.03.2 "Chemoinformatics tool" -5N2 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5N2 acedrg 326 "dictionary generator" +5N2 acedrg_database 12 "data source" +5N2 rdkit 2023.03.3 "Chemoinformatics tool" +5N2 servalcat 0.4.120 'optimization tool' diff --git a/5/5OK.cif b/5/5OK.cif index 26bf356e3..591ea754d 100644 --- a/5/5OK.cif +++ b/5/5OK.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,106 +7,151 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5OK 5OK Oxamflatin NON-POLYMER 38 24 . -# +5OK 5OK Oxamflatin NON-POLYMER 38 24 . + data_comp_5OK -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5OK O01 O O 0 81.810 18.962 17.928 -5OK S02 S S3 0 81.380 17.764 18.579 -5OK N03 N NH1 0 81.075 18.161 20.129 -5OK C04 C CR6 0 81.991 18.572 21.142 -5OK C05 C CR16 0 83.277 19.034 20.836 -5OK C06 C CR6 0 84.145 19.432 21.863 -5OK C07 C CSP 0 85.466 19.896 21.554 -5OK C08 C CSP 0 86.584 20.231 21.279 -5OK C09 C C1 0 87.925 20.548 20.930 -5OK C10 C C1 0 88.536 19.954 19.848 -5OK C11 C C 0 89.970 20.238 19.421 -5OK N12 N NH1 0 90.362 19.556 18.348 -5OK O13 O OH1 0 91.648 19.716 17.850 -5OK O14 O O 0 90.698 21.029 20.019 -5OK C15 C CR16 0 83.713 19.368 23.189 -5OK C16 C CR16 0 82.440 18.917 23.482 -5OK C17 C CR16 0 81.577 18.520 22.466 -5OK C18 C CR6 0 82.713 16.617 18.579 -5OK C19 C CR16 0 82.788 15.653 19.572 -5OK C20 C CR16 0 83.842 14.752 19.565 -5OK C21 C CR16 0 84.805 14.810 18.577 -5OK C22 C CR16 0 84.721 15.770 17.592 -5OK C23 C CR16 0 83.676 16.680 17.583 -5OK O24 O O 0 80.215 17.087 18.099 -5OK H1 H H 0 80.244 18.118 20.360 -5OK H2 H H 0 83.566 19.073 19.942 -5OK H3 H H 0 88.391 21.182 21.463 -5OK H4 H H 0 88.047 19.332 19.336 -5OK H5 H H 0 89.837 19.004 17.938 -5OK H6 H H 0 91.673 20.460 17.405 -5OK H7 H H 0 84.289 19.634 23.884 -5OK H8 H H 0 82.154 18.877 24.373 -5OK H9 H H 0 80.710 18.214 22.678 -5OK H10 H H 0 82.133 15.613 20.246 -5OK H11 H H 0 83.899 14.098 20.237 -5OK H12 H H 0 85.520 14.193 18.578 -5OK H13 H H 0 85.378 15.808 16.920 -5OK H14 H H 0 83.622 17.332 16.908 +5OK O01 O1 O O 0 81.773 19.005 18.042 +5OK S02 S1 S S3 0 81.375 17.759 18.621 +5OK N03 N1 N NH1 0 81.135 18.050 20.209 +5OK C04 C1 C CR6 0 82.015 18.576 21.215 +5OK C05 C2 C CR16 0 83.325 18.960 20.932 +5OK C06 C3 C CR6 0 84.145 19.465 21.944 +5OK C07 C4 C CSP 0 85.493 19.853 21.640 +5OK C08 C5 C CSP 0 86.617 20.151 21.347 +5OK C09 C6 C C1 0 87.945 20.478 20.963 +5OK C10 C7 C C1 0 88.573 19.977 19.901 +5OK C11 C8 C C 0 89.967 20.304 19.463 +5OK N12 N2 N NH1 0 90.398 19.681 18.354 +5OK O13 O2 O OH1 0 91.672 19.928 17.865 +5OK O14 O3 O O 0 90.682 21.101 20.081 +5OK C15 C9 C CR16 0 83.646 19.581 23.241 +5OK C16 C10 C CR16 0 82.348 19.199 23.512 +5OK C17 C11 C CR16 0 81.533 18.699 22.510 +5OK C18 C12 C CR6 0 82.706 16.615 18.493 +5OK C19 C13 C CR16 0 82.798 15.572 19.397 +5OK C20 C14 C CR16 0 83.847 14.676 19.293 +5OK C21 C15 C CR16 0 84.789 14.817 18.302 +5OK C22 C16 C CR16 0 84.692 15.854 17.406 +5OK C23 C17 C CR16 0 83.651 16.761 17.492 +5OK O24 O4 O O 0 80.192 17.114 18.142 +5OK H1 H1 H H 0 80.339 17.847 20.458 +5OK H2 H2 H H 0 83.660 18.879 20.056 +5OK H3 H3 H H 0 88.417 21.103 21.510 +5OK H4 H4 H H 0 88.103 19.356 19.367 +5OK H5 H5 H H 0 89.910 19.120 17.919 +5OK H6 H6 H H 0 91.613 20.130 17.020 +5OK H7 H7 H H 0 84.193 19.921 23.930 +5OK H8 H8 H H 0 82.010 19.279 24.390 +5OK H9 H9 H H 0 80.649 18.442 22.709 +5OK H10 H10 H H 0 82.158 15.474 20.074 +5OK H11 H11 H H 0 83.915 13.966 19.905 +5OK H12 H12 H H 0 85.502 14.202 18.236 +5OK H13 H13 H H 0 85.337 15.949 16.729 +5OK H14 H14 H H 0 83.588 17.467 16.880 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5OK O01 O(SC[6a]NO) +5OK S02 S(C[6a]C[6a]2)(NC[6a]H)(O)2 +5OK N03 N(C[6a]C[6a]2)(SC[6a]OO)(H) +5OK C04 C[6a](C[6a]C[6a]H)2(NHS){1|C<2>,1|C<3>,1|H<1>} +5OK C05 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +5OK C06 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|H<1>,1|N<3>} +5OK C07 C(C[6a]C[6a]2)(CC) +5OK C08 C(CC[6a])(CCH) +5OK C09 C(CCH)(CC)(H) +5OK C10 C(CCH)(CNO)(H) +5OK C11 C(CCH)(NHO)(O) +5OK N12 N(CCO)(OH)(H) +5OK O13 O(NCH)(H) +5OK O14 O(CCN) +5OK C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +5OK C16 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|N<3>} +5OK C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +5OK C18 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +5OK C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +5OK C20 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|S<4>} +5OK C21 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +5OK C22 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|S<4>} +5OK C23 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +5OK O24 O(SC[6a]NO) +5OK H1 H(NC[6a]S) +5OK H2 H(C[6a]C[6a]2) +5OK H3 H(CCC) +5OK H4 H(CCC) +5OK H5 H(NCO) +5OK H6 H(ON) +5OK H7 H(C[6a]C[6a]2) +5OK H8 H(C[6a]C[6a]2) +5OK H9 H(C[6a]C[6a]2) +5OK H10 H(C[6a]C[6a]2) +5OK H11 H(C[6a]C[6a]2) +5OK H12 H(C[6a]C[6a]2) +5OK H13 H(C[6a]C[6a]2) +5OK H14 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5OK C20 C21 SINGLE y 1.376 0.0124 1.376 0.0124 -5OK C19 C20 DOUBLE y 1.383 0.0100 1.383 0.0100 -5OK C21 C22 DOUBLE y 1.374 0.0123 1.374 0.0123 -5OK C18 C19 SINGLE y 1.382 0.0100 1.382 0.0100 -5OK C22 C23 SINGLE y 1.383 0.0100 1.383 0.0100 -5OK C18 C23 DOUBLE y 1.382 0.0100 1.382 0.0100 -5OK S02 C18 SINGLE n 1.757 0.0100 1.757 0.0100 -5OK S02 O24 DOUBLE n 1.430 0.0100 1.430 0.0100 -5OK O01 S02 DOUBLE n 1.430 0.0100 1.430 0.0100 -5OK S02 N03 SINGLE n 1.627 0.0106 1.627 0.0106 -5OK C11 O14 DOUBLE n 1.229 0.0129 1.229 0.0129 -5OK N03 C04 SINGLE n 1.420 0.0112 1.420 0.0112 -5OK C09 C10 DOUBLE n 1.376 0.0200 1.376 0.0200 -5OK C08 C09 SINGLE n 1.422 0.0100 1.422 0.0100 -5OK C10 C11 SINGLE n 1.516 0.0200 1.516 0.0200 -5OK C11 N12 SINGLE n 1.327 0.0100 1.327 0.0100 -5OK C04 C05 DOUBLE y 1.394 0.0108 1.394 0.0108 -5OK C05 C06 SINGLE y 1.399 0.0100 1.399 0.0100 -5OK C07 C08 TRIPLE n 1.199 0.0101 1.199 0.0101 -5OK C04 C17 SINGLE y 1.383 0.0100 1.383 0.0100 -5OK C06 C07 SINGLE n 1.434 0.0100 1.434 0.0100 -5OK C06 C15 DOUBLE y 1.393 0.0100 1.393 0.0100 -5OK N12 O13 SINGLE n 1.387 0.0100 1.387 0.0100 -5OK C16 C17 DOUBLE y 1.387 0.0100 1.387 0.0100 -5OK C15 C16 SINGLE y 1.379 0.0100 1.379 0.0100 -5OK N03 H1 SINGLE n 1.016 0.0100 0.863 0.0160 -5OK C05 H2 SINGLE n 1.082 0.0130 0.943 0.0189 -5OK C09 H3 SINGLE n 1.082 0.0130 0.950 0.0110 -5OK C10 H4 SINGLE n 1.082 0.0130 0.943 0.0200 -5OK N12 H5 SINGLE n 1.016 0.0100 0.865 0.0163 -5OK O13 H6 SINGLE n 0.970 0.0120 0.867 0.0200 -5OK C15 H7 SINGLE n 1.082 0.0130 0.941 0.0168 -5OK C16 H8 SINGLE n 1.082 0.0130 0.937 0.0100 -5OK C17 H9 SINGLE n 1.082 0.0130 0.943 0.0178 -5OK C19 H10 SINGLE n 1.082 0.0130 0.940 0.0163 -5OK C20 H11 SINGLE n 1.082 0.0130 0.940 0.0176 -5OK C21 H12 SINGLE n 1.082 0.0130 0.944 0.0161 -5OK C22 H13 SINGLE n 1.082 0.0130 0.940 0.0176 -5OK C23 H14 SINGLE n 1.082 0.0130 0.940 0.0163 +5OK C20 C21 SINGLE y 1.376 0.0151 1.376 0.0151 +5OK C19 C20 DOUBLE y 1.384 0.0100 1.384 0.0100 +5OK C21 C22 DOUBLE y 1.374 0.0137 1.374 0.0137 +5OK C18 C19 SINGLE y 1.382 0.0100 1.382 0.0100 +5OK C22 C23 SINGLE y 1.384 0.0100 1.384 0.0100 +5OK C18 C23 DOUBLE y 1.382 0.0100 1.382 0.0100 +5OK S02 C18 SINGLE n 1.755 0.0113 1.755 0.0113 +5OK S02 O24 DOUBLE n 1.430 0.0100 1.430 0.0100 +5OK O01 S02 DOUBLE n 1.430 0.0100 1.430 0.0100 +5OK S02 N03 SINGLE n 1.628 0.0112 1.628 0.0112 +5OK C11 O14 DOUBLE n 1.234 0.0138 1.234 0.0138 +5OK N03 C04 SINGLE n 1.424 0.0133 1.424 0.0133 +5OK C09 C10 DOUBLE n 1.330 0.0125 1.330 0.0125 +5OK C08 C09 SINGLE n 1.421 0.0100 1.421 0.0100 +5OK C10 C11 SINGLE n 1.482 0.0200 1.482 0.0200 +5OK C11 N12 SINGLE n 1.331 0.0169 1.331 0.0169 +5OK C04 C05 DOUBLE y 1.390 0.0101 1.390 0.0101 +5OK C05 C06 SINGLE y 1.398 0.0100 1.398 0.0100 +5OK C07 C08 TRIPLE n 1.200 0.0100 1.200 0.0100 +5OK C04 C17 SINGLE y 1.384 0.0100 1.384 0.0100 +5OK C06 C07 SINGLE n 1.435 0.0100 1.435 0.0100 +5OK C06 C15 DOUBLE y 1.396 0.0100 1.396 0.0100 +5OK N12 O13 SINGLE n 1.387 0.0100 1.387 0.0100 +5OK C16 C17 DOUBLE y 1.385 0.0100 1.385 0.0100 +5OK C15 C16 SINGLE y 1.381 0.0100 1.381 0.0100 +5OK N03 H1 SINGLE n 1.013 0.0120 0.856 0.0200 +5OK C05 H2 SINGLE n 1.085 0.0150 0.943 0.0181 +5OK C09 H3 SINGLE n 1.085 0.0150 0.955 0.0200 +5OK C10 H4 SINGLE n 1.085 0.0150 0.944 0.0166 +5OK N12 H5 SINGLE n 1.013 0.0120 0.861 0.0111 +5OK O13 H6 SINGLE n 0.972 0.0180 0.871 0.0200 +5OK C15 H7 SINGLE n 1.085 0.0150 0.943 0.0163 +5OK C16 H8 SINGLE n 1.085 0.0150 0.944 0.0135 +5OK C17 H9 SINGLE n 1.085 0.0150 0.942 0.0189 +5OK C19 H10 SINGLE n 1.085 0.0150 0.937 0.0168 +5OK C20 H11 SINGLE n 1.085 0.0150 0.940 0.0185 +5OK C21 H12 SINGLE n 1.085 0.0150 0.944 0.0170 +5OK C22 H13 SINGLE n 1.085 0.0150 0.940 0.0185 +5OK C23 H14 SINGLE n 1.085 0.0150 0.937 0.0168 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -115,66 +159,67 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5OK C18 S02 O24 108.260 1.50 -5OK C18 S02 O01 108.260 1.50 -5OK C18 S02 N03 106.694 1.50 -5OK O24 S02 O01 119.445 1.50 -5OK O24 S02 N03 106.760 2.22 -5OK O01 S02 N03 106.760 2.22 -5OK S02 N03 C04 124.789 3.00 -5OK S02 N03 H1 117.438 1.95 -5OK C04 N03 H1 117.772 1.74 -5OK N03 C04 C05 119.802 1.99 -5OK N03 C04 C17 120.140 2.56 -5OK C05 C04 C17 120.058 1.50 -5OK C04 C05 C06 120.064 1.50 -5OK C04 C05 H2 119.838 1.50 -5OK C06 C05 H2 120.099 1.50 -5OK C05 C06 C07 120.306 1.50 -5OK C05 C06 C15 119.461 1.50 -5OK C07 C06 C15 120.233 1.50 -5OK C08 C07 C06 177.794 1.50 -5OK C09 C08 C07 177.039 2.06 -5OK C10 C09 C08 121.038 2.85 -5OK C10 C09 H3 120.734 1.50 -5OK C08 C09 H3 118.228 1.50 -5OK C09 C10 C11 124.199 3.00 -5OK C09 C10 H4 118.896 1.50 -5OK C11 C10 H4 116.904 2.14 -5OK O14 C11 C10 123.296 1.50 -5OK O14 C11 N12 123.171 1.53 -5OK C10 C11 N12 113.532 1.50 -5OK C11 N12 O13 120.023 1.50 -5OK C11 N12 H5 121.264 2.28 -5OK O13 N12 H5 118.713 2.59 -5OK N12 O13 H6 108.051 2.18 -5OK C06 C15 C16 120.190 1.50 -5OK C06 C15 H7 119.934 1.50 -5OK C16 C15 H7 119.876 1.50 -5OK C17 C16 C15 120.509 1.50 -5OK C17 C16 H8 119.650 1.50 -5OK C15 C16 H8 119.841 1.50 -5OK C04 C17 C16 119.718 1.50 -5OK C04 C17 H9 120.127 1.50 -5OK C16 C17 H9 120.155 1.50 -5OK C19 C18 C23 120.594 1.50 -5OK C19 C18 S02 119.703 1.50 -5OK C23 C18 S02 119.703 1.50 -5OK C20 C19 C18 119.119 1.50 -5OK C20 C19 H10 120.431 1.50 -5OK C18 C19 H10 120.450 1.50 -5OK C21 C20 C19 120.529 1.50 -5OK C21 C20 H11 119.836 1.50 -5OK C19 C20 H11 119.635 1.50 -5OK C20 C21 C22 120.111 1.50 -5OK C20 C21 H12 119.945 1.50 -5OK C22 C21 H12 119.945 1.50 -5OK C21 C22 C23 120.529 1.50 -5OK C21 C22 H13 119.836 1.50 -5OK C23 C22 H13 119.635 1.50 -5OK C22 C23 C18 119.119 1.50 -5OK C22 C23 H14 120.431 1.50 -5OK C18 C23 H14 120.450 1.50 +5OK C18 S02 O24 108.386 1.50 +5OK C18 S02 O01 108.386 1.50 +5OK C18 S02 N03 106.770 1.50 +5OK O24 S02 O01 119.362 1.50 +5OK O24 S02 N03 106.816 3.00 +5OK O01 S02 N03 106.816 3.00 +5OK S02 N03 C04 125.772 3.00 +5OK S02 N03 H1 116.144 3.00 +5OK C04 N03 H1 118.084 3.00 +5OK N03 C04 C05 119.751 3.00 +5OK N03 C04 C17 120.112 3.00 +5OK C05 C04 C17 120.137 1.50 +5OK C04 C05 C06 119.936 1.50 +5OK C04 C05 H2 119.875 1.50 +5OK C06 C05 H2 120.189 1.50 +5OK C05 C06 C07 120.051 1.65 +5OK C05 C06 C15 119.617 1.50 +5OK C07 C06 C15 120.332 1.50 +5OK C08 C07 C06 180.000 3.00 +5OK C09 C08 C07 180.000 3.00 +5OK C10 C09 C08 125.325 2.03 +5OK C10 C09 H3 117.410 3.00 +5OK C08 C09 H3 117.265 1.50 +5OK C09 C10 C11 123.631 3.00 +5OK C09 C10 H4 119.552 3.00 +5OK C11 C10 H4 116.817 3.00 +5OK O14 C11 C10 122.619 3.00 +5OK O14 C11 N12 122.697 2.64 +5OK C10 C11 N12 114.684 3.00 +5OK C11 N12 O13 119.536 3.00 +5OK C11 N12 H5 121.206 3.00 +5OK O13 N12 H5 119.259 3.00 +5OK N12 O13 H6 108.689 1.73 +5OK C06 C15 C16 120.094 1.50 +5OK C06 C15 H7 119.973 1.50 +5OK C16 C15 H7 119.932 1.50 +5OK C17 C16 C15 120.579 1.50 +5OK C17 C16 H8 119.614 1.50 +5OK C15 C16 H8 119.807 1.50 +5OK C04 C17 C16 119.637 1.50 +5OK C04 C17 H9 120.154 1.50 +5OK C16 C17 H9 120.209 1.50 +5OK C19 C18 C23 120.644 1.50 +5OK C19 C18 S02 119.678 1.50 +5OK C23 C18 S02 119.678 1.50 +5OK C20 C19 C18 119.143 1.50 +5OK C20 C19 H10 120.428 1.50 +5OK C18 C19 H10 120.428 1.50 +5OK C21 C20 C19 120.495 1.50 +5OK C21 C20 H11 119.854 1.50 +5OK C19 C20 H11 119.651 1.50 +5OK C20 C21 C22 120.080 1.50 +5OK C20 C21 H12 119.960 1.50 +5OK C22 C21 H12 119.960 1.50 +5OK C21 C22 C23 120.495 1.50 +5OK C21 C22 H13 119.854 1.50 +5OK C23 C22 H13 119.651 1.50 +5OK C22 C23 C18 119.143 1.50 +5OK C22 C23 H14 120.428 1.50 +5OK C18 C23 H14 120.428 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -185,27 +230,25 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5OK sp2_sp2_15 O14 C11 N12 O13 0.000 5.0 2 -5OK const_13 C06 C15 C16 C17 0.000 10.0 2 -5OK const_17 C15 C16 C17 C04 0.000 10.0 2 -5OK const_23 S02 C18 C19 C20 180.000 10.0 2 -5OK const_43 S02 C18 C23 C22 180.000 10.0 2 -5OK const_25 C18 C19 C20 C21 0.000 10.0 2 -5OK const_29 C19 C20 C21 C22 0.000 10.0 2 -5OK sp2_sp3_1 C19 C18 S02 O24 150.000 10.0 6 -5OK sp2_sp3_8 C04 N03 S02 O24 120.000 10.0 6 -5OK const_33 C20 C21 C22 C23 0.000 10.0 2 -5OK const_37 C21 C22 C23 C18 0.000 10.0 2 -5OK sp2_sp2_1 C05 C04 N03 S02 180.000 5.0 2 -5OK const_47 N03 C04 C17 C16 180.000 10.0 2 -5OK const_sp2_sp2_3 N03 C04 C05 C06 180.000 5.0 2 -5OK const_sp2_sp2_6 C04 C05 C06 C07 180.000 5.0 2 -5OK const_11 C07 C06 C15 C16 180.000 10.0 2 -5OK other_tor_4 C08 C07 C06 C05 90.000 10.0 1 -5OK other_tor_3 C06 C07 C08 C09 180.000 10.0 1 -5OK other_tor_1 C07 C08 C09 C10 90.000 10.0 1 -5OK sp2_sp2_5 C08 C09 C10 C11 180.000 5.0 2 -5OK sp2_sp2_10 C09 C10 C11 O14 0.000 5.0 2 +5OK sp2_sp2_1 O14 C11 N12 O13 0.000 5.0 2 +5OK const_0 C06 C15 C16 C17 0.000 0.0 1 +5OK const_1 C15 C16 C17 C04 0.000 0.0 1 +5OK const_2 S02 C18 C19 C20 180.000 0.0 1 +5OK const_3 S02 C18 C23 C22 180.000 0.0 1 +5OK const_4 C18 C19 C20 C21 0.000 0.0 1 +5OK const_5 C19 C20 C21 C22 0.000 0.0 1 +5OK sp2_sp3_1 C19 C18 S02 O24 150.000 20.0 6 +5OK sp2_sp3_2 C04 N03 S02 O24 120.000 20.0 6 +5OK const_6 C20 C21 C22 C23 0.000 0.0 1 +5OK const_7 C21 C22 C23 C18 0.000 0.0 1 +5OK sp2_sp2_2 C05 C04 N03 S02 180.000 5.0 2 +5OK const_8 N03 C04 C17 C16 180.000 0.0 1 +5OK const_9 N03 C04 C05 C06 180.000 0.0 1 +5OK const_10 C04 C05 C06 C07 180.000 0.0 1 +5OK const_11 C07 C06 C15 C16 180.000 0.0 1 +5OK sp2_sp2_3 C08 C09 C10 C11 180.000 5.0 2 +5OK sp2_sp2_4 C09 C10 C11 O14 0.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -214,74 +257,95 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -5OK chir_1 S02 O24 O01 N03 both +5OK chir_1 S02 O24 O01 N03 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5OK plan-1 C04 0.020 -5OK plan-1 C05 0.020 -5OK plan-1 C06 0.020 -5OK plan-1 C07 0.020 -5OK plan-1 C15 0.020 -5OK plan-1 C16 0.020 -5OK plan-1 C17 0.020 -5OK plan-1 H2 0.020 -5OK plan-1 H7 0.020 -5OK plan-1 H8 0.020 -5OK plan-1 H9 0.020 -5OK plan-1 N03 0.020 -5OK plan-2 C18 0.020 -5OK plan-2 C19 0.020 -5OK plan-2 C20 0.020 -5OK plan-2 C21 0.020 -5OK plan-2 C22 0.020 -5OK plan-2 C23 0.020 -5OK plan-2 H10 0.020 -5OK plan-2 H11 0.020 -5OK plan-2 H12 0.020 -5OK plan-2 H13 0.020 -5OK plan-2 H14 0.020 -5OK plan-2 S02 0.020 -5OK plan-3 C04 0.020 -5OK plan-3 H1 0.020 -5OK plan-3 N03 0.020 -5OK plan-3 S02 0.020 -5OK plan-4 C08 0.020 -5OK plan-4 C09 0.020 -5OK plan-4 C10 0.020 -5OK plan-4 H3 0.020 -5OK plan-5 C09 0.020 -5OK plan-5 C10 0.020 -5OK plan-5 C11 0.020 -5OK plan-5 H4 0.020 -5OK plan-6 C10 0.020 -5OK plan-6 C11 0.020 -5OK plan-6 N12 0.020 -5OK plan-6 O14 0.020 -5OK plan-7 C11 0.020 -5OK plan-7 H5 0.020 -5OK plan-7 N12 0.020 -5OK plan-7 O13 0.020 +5OK plan-1 C04 0.020 +5OK plan-1 C05 0.020 +5OK plan-1 C06 0.020 +5OK plan-1 C07 0.020 +5OK plan-1 C15 0.020 +5OK plan-1 C16 0.020 +5OK plan-1 C17 0.020 +5OK plan-1 H2 0.020 +5OK plan-1 H7 0.020 +5OK plan-1 H8 0.020 +5OK plan-1 H9 0.020 +5OK plan-1 N03 0.020 +5OK plan-2 C18 0.020 +5OK plan-2 C19 0.020 +5OK plan-2 C20 0.020 +5OK plan-2 C21 0.020 +5OK plan-2 C22 0.020 +5OK plan-2 C23 0.020 +5OK plan-2 H10 0.020 +5OK plan-2 H11 0.020 +5OK plan-2 H12 0.020 +5OK plan-2 H13 0.020 +5OK plan-2 H14 0.020 +5OK plan-2 S02 0.020 +5OK plan-3 C04 0.020 +5OK plan-3 H1 0.020 +5OK plan-3 N03 0.020 +5OK plan-3 S02 0.020 +5OK plan-4 C08 0.020 +5OK plan-4 C09 0.020 +5OK plan-4 C10 0.020 +5OK plan-4 H3 0.020 +5OK plan-5 C09 0.020 +5OK plan-5 C10 0.020 +5OK plan-5 C11 0.020 +5OK plan-5 H4 0.020 +5OK plan-6 C10 0.020 +5OK plan-6 C11 0.020 +5OK plan-6 N12 0.020 +5OK plan-6 O14 0.020 +5OK plan-7 C11 0.020 +5OK plan-7 H5 0.020 +5OK plan-7 N12 0.020 +5OK plan-7 O13 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5OK ring-1 C04 YES +5OK ring-1 C05 YES +5OK ring-1 C06 YES +5OK ring-1 C15 YES +5OK ring-1 C16 YES +5OK ring-1 C17 YES +5OK ring-2 C18 YES +5OK ring-2 C19 YES +5OK ring-2 C20 YES +5OK ring-2 C21 YES +5OK ring-2 C22 YES +5OK ring-2 C23 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5OK InChI InChI 1.03 InChI=1S/C17H14N2O4S/c20-17(18-21)12-5-4-7-14-8-6-9-15(13-14)19-24(22,23)16-10-2-1-3-11-16/h1-3,5-6,8-13,19,21H,(H,18,20)/b12-5+ -5OK InChIKey InChI 1.03 QRPSQQUYPMFERG-LFYBBSHMSA-N -5OK SMILES_CANONICAL CACTVS 3.385 ONC(=O)/C=C/C#Cc1cccc(N[S](=O)(=O)c2ccccc2)c1 -5OK SMILES CACTVS 3.385 ONC(=O)C=CC#Cc1cccc(N[S](=O)(=O)c2ccccc2)c1 -5OK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)C#C/C=C/C(=O)NO -5OK SMILES "OpenEye OEToolkits" 2.0.4 c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)C#CC=CC(=O)NO +5OK InChI InChI 1.03 "InChI=1S/C17H14N2O4S/c20-17(18-21)12-5-4-7-14-8-6-9-15(13-14)19-24(22,23)16-10-2-1-3-11-16/h1-3,5-6,8-13,19,21H,(H,18,20)/b12-5+" +5OK InChIKey InChI 1.03 QRPSQQUYPMFERG-LFYBBSHMSA-N +5OK SMILES_CANONICAL CACTVS 3.385 "ONC(=O)/C=C/C#Cc1cccc(N[S](=O)(=O)c2ccccc2)c1" +5OK SMILES CACTVS 3.385 "ONC(=O)C=CC#Cc1cccc(N[S](=O)(=O)c2ccccc2)c1" +5OK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)C#C/C=C/C(=O)NO" +5OK SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)C#CC=CC(=O)NO" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5OK acedrg 243 "dictionary generator" -5OK acedrg_database 11 "data source" -5OK rdkit 2017.03.2 "Chemoinformatics tool" -5OK refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5OK acedrg 326 "dictionary generator" +5OK acedrg_database 12 "data source" +5OK rdkit 2023.03.3 "Chemoinformatics tool" +5OK servalcat 0.4.120 'optimization tool' diff --git a/5/5P2.cif b/5/5P2.cif index 0d632b58d..6eedc4414 100644 --- a/5/5P2.cif +++ b/5/5P2.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,151 +7,217 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5P2 5P2 3-cyano-4-[2-[2-(1-ethylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-~{N}-(1,2,4-thiadiazol-5-yl)benzenesulfonamide NON-POLYMER 59 39 . -# +5P2 5P2 "3-cyano-4-[2-[2-(1-ethylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-~{N}-(1,2,4-thiadiazol-5-yl)benzenesulfonamide" NON-POLYMER 59 39 . + data_comp_5P2 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5P2 C4 C CH2 0 -8.894 -4.593 17.406 -5P2 C14 C CR6 0 -5.836 -10.388 18.563 -5P2 C5 C CH1 0 -8.388 -6.005 17.806 -5P2 C6 C CH2 0 -6.955 -5.547 17.439 -5P2 C8 C CR5 0 -8.157 -7.675 19.759 -5P2 C9 C CR15 0 -8.409 -7.560 21.113 -5P2 C10 C CR15 0 -8.864 -6.260 21.308 -5P2 C12 C CR6 0 -7.656 -8.832 19.008 -5P2 C13 C CR16 0 -6.353 -9.292 19.244 -5P2 N3 N NT 0 -7.531 -4.287 16.897 -5P2 C1 C CH3 0 -8.119 -2.586 15.232 -5P2 C2 C CH2 0 -7.282 -3.808 15.512 -5P2 N7 N NT 0 -8.474 -6.433 19.212 -5P2 N11 N NRD5 0 -8.910 -5.563 20.173 -5P2 C15 C CR16 0 -6.640 -11.026 17.627 -5P2 C16 C CR16 0 -7.934 -10.587 17.379 -5P2 C17 C CR6 0 -8.453 -9.501 18.067 -5P2 O18 O O2 0 -9.758 -9.028 17.835 -5P2 C19 C CR6 0 -10.859 -9.833 17.537 -5P2 C20 C CR16 0 -11.158 -10.963 18.299 -5P2 C21 C CR16 0 -12.258 -11.746 17.990 -5P2 C22 C CR6 0 -13.078 -11.415 16.920 -5P2 C23 C CR16 0 -12.802 -10.290 16.155 -5P2 C24 C CR6 0 -11.691 -9.486 16.453 -5P2 C25 C CSP 0 -11.403 -8.322 15.658 -5P2 N26 N NSP 0 -11.189 -7.365 15.058 -5P2 S27 S S3 0 -14.473 -12.421 16.552 -5P2 O28 O O 0 -15.218 -12.582 17.758 -5P2 O29 O O 0 -15.121 -11.911 15.387 -5P2 N30 N NH1 0 -13.910 -13.905 16.172 -5P2 C31 C CR5 0 -12.941 -14.173 15.182 -5P2 N32 N NRD5 0 -12.208 -15.297 15.125 -5P2 C33 C CR15 0 -11.345 -15.328 14.073 -5P2 N34 N NRD5 0 -11.405 -14.253 13.323 -5P2 S35 S S2 0 -12.509 -13.205 13.891 -5P2 C36 C CT 0 -4.437 -10.855 18.828 -5P2 F37 F F 0 -3.539 -10.235 18.070 -5P2 F38 F F 0 -4.265 -12.155 18.604 -5P2 F39 F F 0 -4.047 -10.658 20.085 -5P2 H1 H H 0 -9.577 -4.598 16.712 -5P2 H2 H H 0 -9.168 -4.028 18.147 -5P2 H3 H H 0 -8.716 -6.699 17.171 -5P2 H4 H H 0 -6.519 -6.098 16.766 -5P2 H5 H H 0 -6.370 -5.412 18.204 -5P2 H6 H H 0 -8.295 -8.229 21.767 -5P2 H7 H H 0 -9.114 -5.907 22.147 -5P2 H8 H H 0 -5.819 -8.841 19.883 -5P2 H10 H H 0 -7.791 -2.146 14.433 -5P2 H11 H H 0 -8.062 -1.976 15.983 -5P2 H12 H H 0 -9.043 -2.850 15.099 -5P2 H13 H H 0 -7.509 -4.515 14.874 -5P2 H14 H H 0 -6.334 -3.588 15.405 -5P2 H15 H H 0 -6.312 -11.770 17.148 -5P2 H16 H H 0 -8.464 -11.037 16.741 -5P2 H17 H H 0 -10.607 -11.200 19.025 -5P2 H18 H H 0 -12.447 -12.506 18.508 -5P2 H19 H H 0 -13.353 -10.060 15.432 -5P2 H20 H H 0 -14.229 -14.589 16.611 -5P2 H21 H H 0 -10.766 -16.047 13.907 +5P2 C4 C1 C CH2 0 -9.182 -4.745 17.296 +5P2 C14 C2 C CR6 0 -5.815 -10.506 18.742 +5P2 C5 C3 C CH1 0 -8.436 -6.033 17.757 +5P2 C6 C4 C CH2 0 -7.144 -5.431 17.142 +5P2 C8 C5 C CR5 0 -8.010 -7.630 19.706 +5P2 C9 C6 C CR15 0 -7.967 -7.429 21.071 +5P2 C10 C7 C CR15 0 -8.411 -6.129 21.293 +5P2 C12 C8 C CR6 0 -7.537 -8.820 18.969 +5P2 C13 C9 C CR16 0 -6.312 -9.367 19.350 +5P2 N3 N1 N N30 0 -7.866 -4.139 16.923 +5P2 C1 C10 C CH3 0 -7.396 -1.940 15.967 +5P2 C2 C11 C CH2 0 -7.702 -3.371 15.671 +5P2 N7 N2 N NH0 0 -8.329 -6.421 19.147 +5P2 N11 N3 N N20 0 -8.608 -5.513 20.137 +5P2 C15 C12 C CR16 0 -6.594 -11.178 17.817 +5P2 C16 C13 C CR16 0 -7.847 -10.692 17.484 +5P2 C17 C14 C CR6 0 -8.362 -9.584 18.139 +5P2 O18 O1 O O 0 -9.622 -9.058 17.776 +5P2 C19 C15 C CR6 0 -10.706 -9.930 17.564 +5P2 C20 C16 C CR16 0 -10.901 -11.210 18.074 +5P2 C21 C17 C CR16 0 -12.025 -11.937 17.744 +5P2 C22 C18 C CR6 0 -12.970 -11.400 16.889 +5P2 C23 C19 C CR16 0 -12.798 -10.133 16.361 +5P2 C24 C20 C CR6 0 -11.659 -9.398 16.698 +5P2 C25 C21 C CSP 0 -11.472 -8.082 16.154 +5P2 N26 N4 N NSP 0 -11.331 -7.035 15.718 +5P2 S27 S1 S S3 0 -14.392 -12.351 16.477 +5P2 O28 O2 O O 0 -15.180 -12.491 17.659 +5P2 O29 O3 O O 0 -14.984 -11.827 15.288 +5P2 N30 N5 N NH1 0 -13.861 -13.858 16.130 +5P2 C31 C22 C CR5 0 -12.991 -14.171 15.127 +5P2 N32 N6 N N20 0 -12.561 -15.402 14.911 +5P2 C33 C23 C CR15 0 -11.702 -15.497 13.860 +5P2 N34 N7 N N20 0 -11.444 -14.340 13.227 +5P2 S35 S2 S S2 0 -12.286 -13.117 13.954 +5P2 C36 C24 C CT 0 -4.445 -10.999 19.098 +5P2 F37 F1 F F 0 -3.487 -10.336 18.477 +5P2 F38 F2 F F 0 -4.228 -12.277 18.824 +5P2 F39 F3 F F 0 -4.165 -10.903 20.389 +5P2 H1 H1 H H 0 -9.650 -4.265 18.015 +5P2 H2 H2 H H 0 -9.792 -4.884 16.534 +5P2 H3 H3 H H 0 -8.734 -6.795 17.218 +5P2 H4 H4 H H 0 -6.849 -5.875 16.311 +5P2 H5 H5 H H 0 -6.392 -5.363 17.773 +5P2 H6 H6 H H 0 -7.787 -8.083 21.724 +5P2 H7 H7 H H 0 -8.535 -5.731 22.132 +5P2 H8 H8 H H 0 -5.773 -8.885 19.959 +5P2 H10 H10 H H 0 -7.309 -1.447 15.131 +5P2 H11 H11 H H 0 -6.560 -1.884 16.466 +5P2 H12 H12 H H 0 -8.118 -1.556 16.498 +5P2 H13 H13 H H 0 -8.525 -3.419 15.137 +5P2 H14 H14 H H 0 -6.969 -3.751 15.138 +5P2 H15 H15 H H 0 -6.278 -11.964 17.401 +5P2 H16 H16 H H 0 -8.372 -11.168 16.864 +5P2 H17 H17 H H 0 -10.271 -11.584 18.662 +5P2 H18 H18 H H 0 -12.145 -12.795 18.100 +5P2 H19 H19 H H 0 -13.442 -9.762 15.774 +5P2 H20 H20 H H 0 -14.164 -14.489 16.628 +5P2 H21 H21 H H 0 -11.319 -16.315 13.599 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5P2 C4 C[4](C[4]N[5a]C[4]H)(N[4]C[4]C)(H)2{1|C<3>,1|N<2>,2|H<1>} +5P2 C14 C[6a](C[6a]C[6a]H)2(CF3){1|H<1>,2|C<3>} +5P2 C5 C[4](N[5a]C[5a]N[5a])(C[4]N[4]HH)2(H){1|C<4>,3|C<3>} +5P2 C6 C[4](C[4]N[5a]C[4]H)(N[4]C[4]C)(H)2{1|C<3>,1|N<2>,2|H<1>} +5P2 C8 C[5a](N[5a]N[5a]C[4])(C[5a]C[5a]H)(C[6a]C[6a]2){1|O<2>,2|C<3>,2|C<4>,3|H<1>} +5P2 C9 C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>} +5P2 C10 C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|C<4>} +5P2 C12 C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|N<2>,2|C<3>,2|C<4>,2|H<1>} +5P2 C13 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|H<1>,1|N<3>,1|O<2>,2|C<3>} +5P2 N3 N[4](C[4]C[4]HH)2(CCHH){1|H<1>,1|N<3>} +5P2 C1 C(CN[4]HH)(H)3 +5P2 C2 C(N[4]C[4]2)(CH3)(H)2 +5P2 N7 N[5a](C[5a]C[5a]C[6a])(C[4]C[4]2H)(N[5a]C[5a]){1|N<3>,2|C<3>,6|H<1>} +5P2 N11 N[5a](N[5a]C[5a]C[4])(C[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>} +5P2 C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +5P2 C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<4>,2|C<3>} +5P2 C17 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(OC[6a]){1|N<3>,2|C<3>,2|H<1>} +5P2 O18 O(C[6a]C[6a]2)2 +5P2 C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC[6a]){1|C<3>,2|H<1>} +5P2 C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|S<4>} +5P2 C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>} +5P2 C22 C[6a](C[6a]C[6a]H)2(SNOO){1|C<2>,1|C<3>,1|H<1>} +5P2 C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>} +5P2 C24 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN){1|C<3>,1|H<1>,1|S<4>} +5P2 C25 C(C[6a]C[6a]2)(N) +5P2 N26 N(CC[6a]) +5P2 S27 S(C[6a]C[6a]2)(NC[5a]H)(O)2 +5P2 O28 O(SC[6a]NO) +5P2 O29 O(SC[6a]NO) +5P2 N30 N(C[5a]N[5a]S[5a])(SC[6a]OO)(H) +5P2 C31 C[5a](N[5a]C[5a])(S[5a]N[5a])(NHS){1|H<1>} +5P2 N32 N[5a](C[5a]N[5a]H)(C[5a]S[5a]N) +5P2 C33 C[5a](N[5a]C[5a])(N[5a]S[5a])(H){1|N<3>} +5P2 N34 N[5a](C[5a]N[5a]H)(S[5a]C[5a]){1|N<3>} +5P2 S35 S[5a](C[5a]N[5a]N)(N[5a]C[5a]){1|H<1>} +5P2 C36 C(C[6a]C[6a]2)(F)3 +5P2 F37 F(CC[6a]FF) +5P2 F38 F(CC[6a]FF) +5P2 F39 F(CC[6a]FF) +5P2 H1 H(C[4]C[4]N[4]H) +5P2 H2 H(C[4]C[4]N[4]H) +5P2 H3 H(C[4]N[5a]C[4]2) +5P2 H4 H(C[4]C[4]N[4]H) +5P2 H5 H(C[4]C[4]N[4]H) +5P2 H6 H(C[5a]C[5a]2) +5P2 H7 H(C[5a]C[5a]N[5a]) +5P2 H8 H(C[6a]C[6a]2) +5P2 H10 H(CCHH) +5P2 H11 H(CCHH) +5P2 H12 H(CCHH) +5P2 H13 H(CN[4]CH) +5P2 H14 H(CN[4]CH) +5P2 H15 H(C[6a]C[6a]2) +5P2 H16 H(C[6a]C[6a]2) +5P2 H17 H(C[6a]C[6a]2) +5P2 H18 H(C[6a]C[6a]2) +5P2 H19 H(C[6a]C[6a]2) +5P2 H20 H(NC[5a]S) +5P2 H21 H(C[5a]N[5a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5P2 C4 C5 SINGLE n 1.551 0.0114 1.551 0.0114 -5P2 C4 N3 SINGLE n 1.484 0.0103 1.484 0.0103 -5P2 C14 C13 DOUBLE y 1.384 0.0100 1.384 0.0100 -5P2 C14 C15 SINGLE y 1.383 0.0100 1.383 0.0100 -5P2 C14 C36 SINGLE n 1.494 0.0100 1.494 0.0100 -5P2 C5 C6 SINGLE n 1.551 0.0114 1.551 0.0114 -5P2 C5 N7 SINGLE n 1.460 0.0156 1.460 0.0156 -5P2 C6 N3 SINGLE n 1.484 0.0103 1.484 0.0103 -5P2 C8 C9 DOUBLE y 1.385 0.0168 1.385 0.0168 -5P2 C8 C12 SINGLE n 1.467 0.0100 1.467 0.0100 -5P2 C8 N7 SINGLE y 1.396 0.0200 1.396 0.0200 -5P2 C9 C10 SINGLE y 1.390 0.0100 1.390 0.0100 -5P2 C10 N11 DOUBLE y 1.330 0.0134 1.330 0.0134 -5P2 C12 C13 SINGLE y 1.398 0.0100 1.398 0.0100 -5P2 C12 C17 DOUBLE y 1.398 0.0100 1.398 0.0100 -5P2 N3 C2 SINGLE n 1.485 0.0183 1.485 0.0183 -5P2 C1 C2 SINGLE n 1.504 0.0200 1.504 0.0200 -5P2 N7 N11 SINGLE y 1.365 0.0181 1.365 0.0181 -5P2 C15 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 -5P2 C16 C17 SINGLE y 1.382 0.0100 1.382 0.0100 -5P2 C17 O18 SINGLE n 1.403 0.0100 1.403 0.0100 -5P2 O18 C19 SINGLE n 1.391 0.0127 1.391 0.0127 -5P2 C19 C20 DOUBLE y 1.388 0.0123 1.388 0.0123 -5P2 C19 C24 SINGLE y 1.402 0.0131 1.402 0.0131 -5P2 C20 C21 SINGLE y 1.381 0.0100 1.381 0.0100 -5P2 C21 C22 DOUBLE y 1.384 0.0100 1.384 0.0100 -5P2 C22 C23 SINGLE y 1.384 0.0100 1.384 0.0100 -5P2 C22 S27 SINGLE n 1.756 0.0100 1.756 0.0100 -5P2 C23 C24 DOUBLE y 1.399 0.0124 1.399 0.0124 -5P2 C24 C25 SINGLE n 1.438 0.0100 1.438 0.0100 -5P2 C25 N26 TRIPLE n 1.149 0.0200 1.149 0.0200 -5P2 S27 O28 DOUBLE n 1.427 0.0100 1.427 0.0100 -5P2 S27 O29 DOUBLE n 1.427 0.0100 1.427 0.0100 -5P2 S27 N30 SINGLE n 1.630 0.0116 1.630 0.0116 -5P2 N30 C31 SINGLE n 1.402 0.0200 1.402 0.0200 -5P2 C31 N32 DOUBLE y 1.335 0.0145 1.335 0.0145 -5P2 C31 S35 SINGLE y 1.695 0.0200 1.695 0.0200 -5P2 N32 C33 SINGLE y 1.348 0.0115 1.348 0.0115 -5P2 C33 N34 DOUBLE y 1.297 0.0200 1.297 0.0200 -5P2 N34 S35 SINGLE y 1.652 0.0200 1.652 0.0200 -5P2 C36 F37 SINGLE n 1.329 0.0183 1.329 0.0183 -5P2 C36 F38 SINGLE n 1.329 0.0183 1.329 0.0183 -5P2 C36 F39 SINGLE n 1.329 0.0183 1.329 0.0183 -5P2 C4 H1 SINGLE n 1.089 0.0100 0.973 0.0130 -5P2 C4 H2 SINGLE n 1.089 0.0100 0.973 0.0130 -5P2 C5 H3 SINGLE n 1.089 0.0100 0.996 0.0100 -5P2 C6 H4 SINGLE n 1.089 0.0100 0.973 0.0130 -5P2 C6 H5 SINGLE n 1.089 0.0100 0.973 0.0130 -5P2 C9 H6 SINGLE n 1.082 0.0130 0.942 0.0154 -5P2 C10 H7 SINGLE n 1.082 0.0130 0.944 0.0172 -5P2 C13 H8 SINGLE n 1.082 0.0130 0.946 0.0200 -5P2 C1 H10 SINGLE n 1.089 0.0100 0.970 0.0100 -5P2 C1 H11 SINGLE n 1.089 0.0100 0.970 0.0100 -5P2 C1 H12 SINGLE n 1.089 0.0100 0.970 0.0100 -5P2 C2 H13 SINGLE n 1.089 0.0100 0.979 0.0150 -5P2 C2 H14 SINGLE n 1.089 0.0100 0.979 0.0150 -5P2 C15 H15 SINGLE n 1.082 0.0130 0.943 0.0173 -5P2 C16 H16 SINGLE n 1.082 0.0130 0.943 0.0200 -5P2 C20 H17 SINGLE n 1.082 0.0130 0.942 0.0170 -5P2 C21 H18 SINGLE n 1.082 0.0130 0.939 0.0200 -5P2 C23 H19 SINGLE n 1.082 0.0130 0.938 0.0102 -5P2 N30 H20 SINGLE n 1.016 0.0100 0.873 0.0200 -5P2 C33 H21 SINGLE n 1.082 0.0130 0.938 0.0200 +5P2 C4 C5 SINGLE n 1.555 0.0138 1.555 0.0138 +5P2 C4 N3 SINGLE n 1.490 0.0100 1.490 0.0100 +5P2 C14 C13 DOUBLE y 1.383 0.0100 1.383 0.0100 +5P2 C14 C15 SINGLE y 1.383 0.0127 1.383 0.0127 +5P2 C14 C36 SINGLE n 1.491 0.0130 1.491 0.0130 +5P2 C5 C6 SINGLE n 1.555 0.0138 1.555 0.0138 +5P2 C5 N7 SINGLE n 1.441 0.0100 1.441 0.0100 +5P2 C6 N3 SINGLE n 1.490 0.0100 1.490 0.0100 +5P2 C8 C9 DOUBLE y 1.378 0.0100 1.378 0.0100 +5P2 C8 C12 SINGLE n 1.471 0.0109 1.471 0.0109 +5P2 C8 N7 SINGLE y 1.356 0.0135 1.356 0.0135 +5P2 C9 C10 SINGLE y 1.394 0.0110 1.394 0.0110 +5P2 C10 N11 DOUBLE y 1.329 0.0133 1.329 0.0133 +5P2 C12 C13 SINGLE y 1.393 0.0100 1.393 0.0100 +5P2 C12 C17 DOUBLE y 1.393 0.0100 1.393 0.0100 +5P2 N3 C2 SINGLE n 1.470 0.0100 1.470 0.0100 +5P2 C1 C2 SINGLE n 1.493 0.0200 1.493 0.0200 +5P2 N7 N11 SINGLE y 1.368 0.0130 1.368 0.0130 +5P2 C15 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 +5P2 C16 C17 SINGLE y 1.379 0.0100 1.379 0.0100 +5P2 C17 O18 SINGLE n 1.401 0.0100 1.401 0.0100 +5P2 O18 C19 SINGLE n 1.390 0.0119 1.390 0.0119 +5P2 C19 C20 DOUBLE y 1.383 0.0100 1.383 0.0100 +5P2 C19 C24 SINGLE y 1.390 0.0100 1.390 0.0100 +5P2 C20 C21 SINGLE y 1.379 0.0100 1.379 0.0100 +5P2 C21 C22 DOUBLE y 1.386 0.0100 1.386 0.0100 +5P2 C22 C23 SINGLE y 1.385 0.0101 1.385 0.0101 +5P2 C22 S27 SINGLE n 1.756 0.0100 1.756 0.0100 +5P2 C23 C24 DOUBLE y 1.396 0.0100 1.396 0.0100 +5P2 C24 C25 SINGLE n 1.436 0.0100 1.436 0.0100 +5P2 C25 N26 TRIPLE n 1.143 0.0104 1.143 0.0104 +5P2 S27 O28 DOUBLE n 1.428 0.0100 1.428 0.0100 +5P2 S27 O29 DOUBLE n 1.428 0.0100 1.428 0.0100 +5P2 S27 N30 SINGLE n 1.631 0.0112 1.631 0.0112 +5P2 N30 C31 SINGLE n 1.351 0.0182 1.351 0.0182 +5P2 C31 N32 DOUBLE y 1.319 0.0200 1.319 0.0200 +5P2 C31 S35 SINGLE y 1.734 0.0111 1.734 0.0111 +5P2 N32 C33 SINGLE y 1.354 0.0100 1.354 0.0100 +5P2 C33 N34 DOUBLE y 1.338 0.0109 1.338 0.0109 +5P2 N34 S35 SINGLE y 1.656 0.0100 1.656 0.0100 +5P2 C36 F37 SINGLE n 1.323 0.0200 1.323 0.0200 +5P2 C36 F38 SINGLE n 1.323 0.0200 1.323 0.0200 +5P2 C36 F39 SINGLE n 1.323 0.0200 1.323 0.0200 +5P2 C4 H1 SINGLE n 1.092 0.0100 0.984 0.0200 +5P2 C4 H2 SINGLE n 1.092 0.0100 0.984 0.0200 +5P2 C5 H3 SINGLE n 1.092 0.0100 0.986 0.0200 +5P2 C6 H4 SINGLE n 1.092 0.0100 0.984 0.0200 +5P2 C6 H5 SINGLE n 1.092 0.0100 0.984 0.0200 +5P2 C9 H6 SINGLE n 1.085 0.0150 0.942 0.0101 +5P2 C10 H7 SINGLE n 1.085 0.0150 0.937 0.0116 +5P2 C13 H8 SINGLE n 1.085 0.0150 0.945 0.0100 +5P2 C1 H10 SINGLE n 1.092 0.0100 0.975 0.0200 +5P2 C1 H11 SINGLE n 1.092 0.0100 0.975 0.0200 +5P2 C1 H12 SINGLE n 1.092 0.0100 0.975 0.0200 +5P2 C2 H13 SINGLE n 1.092 0.0100 0.981 0.0200 +5P2 C2 H14 SINGLE n 1.092 0.0100 0.981 0.0200 +5P2 C15 H15 SINGLE n 1.085 0.0150 0.944 0.0143 +5P2 C16 H16 SINGLE n 1.085 0.0150 0.944 0.0200 +5P2 C20 H17 SINGLE n 1.085 0.0150 0.942 0.0182 +5P2 C21 H18 SINGLE n 1.085 0.0150 0.937 0.0168 +5P2 C23 H19 SINGLE n 1.085 0.0150 0.947 0.0200 +5P2 N30 H20 SINGLE n 1.013 0.0120 0.859 0.0200 +5P2 C33 H21 SINGLE n 1.085 0.0150 0.940 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -160,114 +225,115 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5P2 C5 C4 N3 88.172 1.93 -5P2 C5 C4 H1 114.263 1.58 -5P2 C5 C4 H2 114.263 1.58 -5P2 N3 C4 H1 113.718 1.50 -5P2 N3 C4 H2 113.718 1.50 -5P2 H1 C4 H2 110.649 1.50 -5P2 C13 C14 C15 118.771 1.50 -5P2 C13 C14 C36 120.271 1.50 -5P2 C15 C14 C36 120.959 1.50 -5P2 C4 C5 C6 89.015 2.00 -5P2 C4 C5 N7 109.471 3.00 -5P2 C4 C5 H3 110.681 1.60 -5P2 C6 C5 N7 109.471 3.00 -5P2 C6 C5 H3 110.681 1.60 -5P2 N7 C5 H3 109.471 3.00 -5P2 C5 C6 N3 88.172 1.93 -5P2 C5 C6 H4 114.263 1.58 -5P2 C5 C6 H5 114.263 1.58 -5P2 N3 C6 H4 113.718 1.50 -5P2 N3 C6 H5 113.718 1.50 -5P2 H4 C6 H5 110.649 1.50 -5P2 C9 C8 C12 128.753 1.50 -5P2 C9 C8 N7 107.650 2.05 -5P2 C12 C8 N7 123.598 2.23 -5P2 C8 C9 C10 106.262 1.50 -5P2 C8 C9 H6 126.613 1.50 -5P2 C10 C9 H6 127.125 1.50 -5P2 C9 C10 N11 112.261 1.54 -5P2 C9 C10 H7 124.120 1.50 -5P2 N11 C10 H7 123.619 1.83 -5P2 C8 C12 C13 119.929 1.85 -5P2 C8 C12 C17 121.002 1.50 -5P2 C13 C12 C17 119.069 1.50 -5P2 C14 C13 C12 121.137 1.50 -5P2 C14 C13 H8 119.551 1.50 -5P2 C12 C13 H8 119.312 1.50 -5P2 C4 N3 C6 91.513 1.50 -5P2 C4 N3 C2 122.837 3.00 -5P2 C6 N3 C2 122.837 3.00 -5P2 C2 C1 H10 109.520 1.50 -5P2 C2 C1 H11 109.520 1.50 -5P2 C2 C1 H12 109.520 1.50 -5P2 H10 C1 H11 109.466 1.50 -5P2 H10 C1 H12 109.466 1.50 -5P2 H11 C1 H12 109.466 1.50 -5P2 N3 C2 C1 109.045 1.61 -5P2 N3 C2 H13 109.026 1.50 -5P2 N3 C2 H14 109.026 1.50 -5P2 C1 C2 H13 109.072 1.50 -5P2 C1 C2 H14 109.072 1.50 -5P2 H13 C2 H14 107.797 1.50 -5P2 C5 N7 C8 122.326 3.00 -5P2 C5 N7 N11 109.471 3.00 -5P2 C8 N7 N11 111.346 1.50 -5P2 C10 N11 N7 104.747 1.50 -5P2 C14 C15 C16 120.464 1.50 -5P2 C14 C15 H15 120.138 1.50 -5P2 C16 C15 H15 119.398 1.50 -5P2 C15 C16 C17 120.149 1.50 -5P2 C15 C16 H16 119.995 1.50 -5P2 C17 C16 H16 119.857 1.50 -5P2 C12 C17 C16 120.410 1.50 -5P2 C12 C17 O18 119.603 2.52 -5P2 C16 C17 O18 119.986 3.00 -5P2 C17 O18 C19 118.469 2.57 -5P2 O18 C19 C20 120.815 2.24 -5P2 O18 C19 C24 119.480 2.02 -5P2 C20 C19 C24 119.705 1.50 -5P2 C19 C20 C21 120.054 1.50 -5P2 C19 C20 H17 120.071 1.50 -5P2 C21 C20 H17 119.876 1.50 -5P2 C20 C21 C22 120.086 1.50 -5P2 C20 C21 H18 119.733 1.50 -5P2 C22 C21 H18 120.181 1.50 -5P2 C21 C22 C23 120.440 1.50 -5P2 C21 C22 S27 119.935 1.50 -5P2 C23 C22 S27 119.625 1.50 -5P2 C22 C23 C24 120.372 1.50 -5P2 C22 C23 H19 120.144 1.50 -5P2 C24 C23 H19 119.484 1.50 -5P2 C19 C24 C23 119.344 1.50 -5P2 C19 C24 C25 120.004 1.50 -5P2 C23 C24 C25 120.652 1.50 -5P2 C24 C25 N26 177.968 1.50 -5P2 C22 S27 O28 108.201 1.50 -5P2 C22 S27 O29 108.201 1.50 -5P2 C22 S27 N30 106.775 1.50 -5P2 O28 S27 O29 120.098 1.50 -5P2 O28 S27 N30 106.736 1.93 -5P2 O29 S27 N30 106.736 1.93 -5P2 S27 N30 C31 122.438 2.29 -5P2 S27 N30 H20 118.722 1.50 -5P2 C31 N30 H20 118.840 2.44 -5P2 N30 C31 N32 127.215 2.98 -5P2 N30 C31 S35 124.967 3.00 -5P2 N32 C31 S35 107.818 3.00 -5P2 C31 N32 C33 106.926 1.65 -5P2 N32 C33 N34 109.620 1.52 -5P2 N32 C33 H21 124.844 1.50 -5P2 N34 C33 H21 125.536 1.50 -5P2 C33 N34 S35 107.818 3.00 -5P2 C31 S35 N34 107.818 3.00 -5P2 C14 C36 F37 112.813 1.50 -5P2 C14 C36 F38 112.813 1.50 -5P2 C14 C36 F39 112.813 1.50 -5P2 F37 C36 F38 105.974 1.50 -5P2 F37 C36 F39 105.974 1.50 -5P2 F38 C36 F39 105.974 1.50 +5P2 C5 C4 N3 88.497 2.77 +5P2 C5 C4 H1 114.102 1.50 +5P2 C5 C4 H2 114.102 1.50 +5P2 N3 C4 H1 113.807 1.50 +5P2 N3 C4 H2 113.807 1.50 +5P2 H1 C4 H2 110.281 3.00 +5P2 C13 C14 C15 120.088 1.50 +5P2 C13 C14 C36 119.763 1.50 +5P2 C15 C14 C36 120.149 1.50 +5P2 C4 C5 C6 89.405 1.50 +5P2 C4 C5 N7 118.915 3.00 +5P2 C4 C5 H3 110.881 1.50 +5P2 C6 C5 N7 118.915 3.00 +5P2 C6 C5 H3 110.881 1.50 +5P2 N7 C5 H3 111.103 1.50 +5P2 C5 C6 N3 88.497 2.77 +5P2 C5 C6 H4 114.102 1.50 +5P2 C5 C6 H5 114.102 1.50 +5P2 N3 C6 H4 113.807 1.50 +5P2 N3 C6 H5 113.807 1.50 +5P2 H4 C6 H5 110.281 3.00 +5P2 C9 C8 C12 128.856 3.00 +5P2 C9 C8 N7 106.564 1.50 +5P2 C12 C8 N7 124.580 1.50 +5P2 C8 C9 C10 106.254 1.50 +5P2 C8 C9 H6 126.536 1.50 +5P2 C10 C9 H6 127.210 1.50 +5P2 C9 C10 N11 110.757 2.78 +5P2 C9 C10 H7 125.227 2.73 +5P2 N11 C10 H7 124.016 3.00 +5P2 C8 C12 C13 120.246 3.00 +5P2 C8 C12 C17 121.522 1.86 +5P2 C13 C12 C17 118.232 1.50 +5P2 C14 C13 C12 120.665 1.50 +5P2 C14 C13 H8 120.449 1.50 +5P2 C12 C13 H8 118.886 1.50 +5P2 C4 N3 C6 91.458 1.50 +5P2 C4 N3 C2 118.289 3.00 +5P2 C6 N3 C2 118.289 3.00 +5P2 C2 C1 H10 109.454 1.50 +5P2 C2 C1 H11 109.454 1.50 +5P2 C2 C1 H12 109.454 1.50 +5P2 H10 C1 H11 109.478 1.50 +5P2 H10 C1 H12 109.478 1.50 +5P2 H11 C1 H12 109.478 1.50 +5P2 N3 C2 C1 109.237 3.00 +5P2 N3 C2 H13 108.850 1.50 +5P2 N3 C2 H14 108.850 1.50 +5P2 C1 C2 H13 108.721 1.50 +5P2 C1 C2 H14 108.721 1.50 +5P2 H13 C2 H14 107.749 1.50 +5P2 C5 N7 C8 128.478 3.00 +5P2 C5 N7 N11 121.560 3.00 +5P2 C8 N7 N11 109.962 1.50 +5P2 C10 N11 N7 106.463 1.50 +5P2 C14 C15 C16 119.741 1.50 +5P2 C14 C15 H15 120.512 1.50 +5P2 C16 C15 H15 119.748 1.50 +5P2 C15 C16 C17 119.556 1.50 +5P2 C15 C16 H16 120.095 1.50 +5P2 C17 C16 H16 120.349 1.50 +5P2 C12 C17 C16 121.718 1.50 +5P2 C12 C17 O18 119.582 1.50 +5P2 C16 C17 O18 118.699 1.50 +5P2 C17 O18 C19 111.770 1.50 +5P2 O18 C19 C20 122.128 3.00 +5P2 O18 C19 C24 118.157 2.11 +5P2 C20 C19 C24 119.715 1.50 +5P2 C19 C20 C21 119.885 1.50 +5P2 C19 C20 H17 120.073 1.50 +5P2 C21 C20 H17 120.041 1.50 +5P2 C20 C21 C22 120.015 1.50 +5P2 C20 C21 H18 119.790 1.50 +5P2 C22 C21 H18 120.195 1.50 +5P2 C21 C22 C23 121.357 1.50 +5P2 C21 C22 S27 119.423 1.50 +5P2 C23 C22 S27 119.220 1.50 +5P2 C22 C23 C24 119.528 1.50 +5P2 C22 C23 H19 120.454 1.50 +5P2 C24 C23 H19 120.017 1.50 +5P2 C19 C24 C23 119.499 1.50 +5P2 C19 C24 C25 120.140 1.50 +5P2 C23 C24 C25 120.361 1.50 +5P2 C24 C25 N26 180.000 3.00 +5P2 C22 S27 O28 108.276 1.50 +5P2 C22 S27 O29 108.276 1.50 +5P2 C22 S27 N30 106.291 2.32 +5P2 O28 S27 O29 120.112 1.50 +5P2 O28 S27 N30 106.641 3.00 +5P2 O29 S27 N30 106.641 3.00 +5P2 S27 N30 C31 123.301 1.50 +5P2 S27 N30 H20 117.561 3.00 +5P2 C31 N30 H20 119.139 1.50 +5P2 N30 C31 N32 124.634 3.00 +5P2 N30 C31 S35 123.029 3.00 +5P2 N32 C31 S35 112.336 1.50 +5P2 C31 N32 C33 108.989 3.00 +5P2 N32 C33 N34 111.404 3.00 +5P2 N32 C33 H21 123.840 1.50 +5P2 N34 C33 H21 124.755 1.70 +5P2 C33 N34 S35 109.739 3.00 +5P2 C31 S35 N34 97.531 1.50 +5P2 C14 C36 F37 112.985 1.80 +5P2 C14 C36 F38 112.985 1.80 +5P2 C14 C36 F39 112.985 1.80 +5P2 F37 C36 F38 105.767 3.00 +5P2 F37 C36 F39 105.767 3.00 +5P2 F38 C36 F39 105.767 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -278,43 +344,43 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5P2 sp3_sp3_1 N3 C4 C5 C6 60.000 10.0 3 -5P2 sp3_sp3_26 C5 C4 N3 C2 -60.000 10.0 3 -5P2 sp3_sp3_37 H10 C1 C2 N3 180.000 10.0 3 -5P2 const_12 C10 N11 N7 C5 180.000 10.0 2 -5P2 const_29 C14 C15 C16 C17 0.000 10.0 2 -5P2 const_26 C15 C16 C17 O18 180.000 10.0 2 -5P2 sp2_sp2_5 C12 C17 O18 C19 180.000 5.0 2 -5P2 sp2_sp2_7 C20 C19 O18 C17 180.000 5.0 2 -5P2 const_35 O18 C19 C20 C21 180.000 10.0 2 -5P2 const_71 O18 C19 C24 C25 0.000 10.0 2 -5P2 const_37 C19 C20 C21 C22 0.000 10.0 2 -5P2 const_62 C36 C14 C15 C16 180.000 10.0 2 -5P2 sp2_sp3_1 C13 C14 C36 F37 150.000 10.0 6 -5P2 const_14 C12 C13 C14 C36 180.000 10.0 2 -5P2 const_42 C20 C21 C22 S27 180.000 10.0 2 -5P2 const_47 S27 C22 C23 C24 180.000 10.0 2 -5P2 sp2_sp3_13 C21 C22 S27 O28 150.000 10.0 6 -5P2 const_50 C22 C23 C24 C25 180.000 10.0 2 -5P2 other_tor_1 N26 C25 C24 C19 90.000 10.0 1 -5P2 sp2_sp3_20 C31 N30 S27 O28 120.000 10.0 6 -5P2 sp2_sp2_9 N32 C31 N30 S27 180.000 5.0 2 -5P2 sp2_sp3_8 C8 N7 C5 C4 -90.000 10.0 6 -5P2 sp3_sp3_10 C4 C5 C6 N3 -60.000 10.0 3 -5P2 const_54 N30 C31 N32 C33 180.000 10.0 2 -5P2 const_73 N30 C31 S35 N34 180.000 10.0 2 -5P2 const_55 N34 C33 N32 C31 0.000 10.0 2 -5P2 const_57 N32 C33 N34 S35 0.000 10.0 2 -5P2 const_59 C33 N34 S35 C31 0.000 10.0 2 -5P2 sp3_sp3_20 C5 C6 N3 C2 180.000 10.0 3 -5P2 const_65 C9 C8 N7 C5 180.000 10.0 2 -5P2 const_sp2_sp2_3 C12 C8 C9 C10 180.000 5.0 2 -5P2 sp2_sp2_1 C13 C12 C8 C9 180.000 5.0 2 -5P2 const_sp2_sp2_5 N11 C10 C9 C8 0.000 5.0 2 -5P2 const_sp2_sp2_9 C9 C10 N11 N7 0.000 5.0 2 -5P2 const_24 C8 C12 C17 O18 0.000 10.0 2 -5P2 const_19 C8 C12 C13 C14 180.000 10.0 2 -5P2 sp3_sp3_32 C1 C2 N3 C4 -60.000 10.0 3 +5P2 sp3_sp3_1 N3 C4 C5 C6 60.000 10.0 3 +5P2 sp3_sp3_2 C5 C4 N3 C2 -60.000 10.0 3 +5P2 sp3_sp3_3 H10 C1 C2 N3 180.000 10.0 3 +5P2 const_0 C10 N11 N7 C5 180.000 0.0 1 +5P2 const_1 C14 C15 C16 C17 0.000 0.0 1 +5P2 const_2 C15 C16 C17 O18 180.000 0.0 1 +5P2 sp2_sp2_1 C12 C17 O18 C19 180.000 5.0 2 +5P2 sp2_sp2_2 C20 C19 O18 C17 180.000 5.0 2 +5P2 const_3 O18 C19 C20 C21 180.000 0.0 1 +5P2 const_4 O18 C19 C24 C25 0.000 0.0 1 +5P2 const_5 C19 C20 C21 C22 0.000 0.0 1 +5P2 const_6 C36 C14 C15 C16 180.000 0.0 1 +5P2 sp2_sp3_1 C13 C14 C36 F37 150.000 20.0 6 +5P2 const_7 C12 C13 C14 C36 180.000 0.0 1 +5P2 const_8 C20 C21 C22 S27 180.000 0.0 1 +5P2 const_9 S27 C22 C23 C24 180.000 0.0 1 +5P2 sp2_sp3_2 C21 C22 S27 O28 150.000 20.0 6 +5P2 const_10 C22 C23 C24 C25 180.000 0.0 1 +5P2 sp2_sp3_3 C31 N30 S27 O28 120.000 20.0 6 +5P2 sp2_sp2_3 N32 C31 N30 S27 180.000 5.0 2 +5P2 sp2_sp3_4 C8 N7 C5 C4 -90.000 20.0 6 +5P2 sp3_sp3_4 C4 C5 C6 N3 -60.000 10.0 3 +5P2 const_11 N30 C31 N32 C33 180.000 0.0 1 +5P2 const_12 N30 C31 S35 N34 180.000 0.0 1 +5P2 const_13 N34 C33 N32 C31 0.000 0.0 1 +5P2 const_14 N32 C33 N34 S35 0.000 0.0 1 +5P2 const_15 C33 N34 S35 C31 0.000 0.0 1 +5P2 sp3_sp3_5 C5 C6 N3 C2 180.000 10.0 3 +5P2 const_16 C9 C8 N7 C5 180.000 0.0 1 +5P2 const_17 C12 C8 C9 C10 180.000 0.0 1 +5P2 sp2_sp2_4 C13 C12 C8 C9 180.000 5.0 2 +5P2 const_18 N11 C10 C9 C8 0.000 0.0 1 +5P2 const_19 C9 C10 N11 N7 0.000 0.0 1 +5P2 const_20 C8 C12 C17 O18 0.000 0.0 1 +5P2 const_21 C8 C12 C13 C14 180.000 0.0 1 +5P2 sp3_sp3_6 C1 C2 N3 C4 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -323,77 +389,112 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -5P2 chir_1 C5 N7 C4 C6 both -5P2 chir_2 N3 C4 C6 C2 both -5P2 chir_3 S27 O28 O29 N30 both -5P2 chir_4 C36 F37 F38 F39 both +5P2 chir_1 C5 N7 C4 C6 both +5P2 chir_2 N3 C4 C6 C2 both +5P2 chir_3 S27 O28 O29 N30 both +5P2 chir_4 C36 F37 F38 F39 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5P2 plan-1 C10 0.020 -5P2 plan-1 C12 0.020 -5P2 plan-1 C5 0.020 -5P2 plan-1 C8 0.020 -5P2 plan-1 C9 0.020 -5P2 plan-1 H6 0.020 -5P2 plan-1 H7 0.020 -5P2 plan-1 N11 0.020 -5P2 plan-1 N7 0.020 -5P2 plan-2 C12 0.020 -5P2 plan-2 C13 0.020 -5P2 plan-2 C14 0.020 -5P2 plan-2 C15 0.020 -5P2 plan-2 C16 0.020 -5P2 plan-2 C17 0.020 -5P2 plan-2 C36 0.020 -5P2 plan-2 C8 0.020 -5P2 plan-2 H15 0.020 -5P2 plan-2 H16 0.020 -5P2 plan-2 H8 0.020 -5P2 plan-2 O18 0.020 -5P2 plan-3 C19 0.020 -5P2 plan-3 C20 0.020 -5P2 plan-3 C21 0.020 -5P2 plan-3 C22 0.020 -5P2 plan-3 C23 0.020 -5P2 plan-3 C24 0.020 -5P2 plan-3 C25 0.020 -5P2 plan-3 H17 0.020 -5P2 plan-3 H18 0.020 -5P2 plan-3 H19 0.020 -5P2 plan-3 O18 0.020 -5P2 plan-3 S27 0.020 -5P2 plan-4 C31 0.020 -5P2 plan-4 C33 0.020 -5P2 plan-4 H21 0.020 -5P2 plan-4 N30 0.020 -5P2 plan-4 N32 0.020 -5P2 plan-4 N34 0.020 -5P2 plan-4 S35 0.020 -5P2 plan-5 C31 0.020 -5P2 plan-5 H20 0.020 -5P2 plan-5 N30 0.020 -5P2 plan-5 S27 0.020 +5P2 plan-1 C10 0.020 +5P2 plan-1 C12 0.020 +5P2 plan-1 C5 0.020 +5P2 plan-1 C8 0.020 +5P2 plan-1 C9 0.020 +5P2 plan-1 H6 0.020 +5P2 plan-1 H7 0.020 +5P2 plan-1 N11 0.020 +5P2 plan-1 N7 0.020 +5P2 plan-2 C12 0.020 +5P2 plan-2 C13 0.020 +5P2 plan-2 C14 0.020 +5P2 plan-2 C15 0.020 +5P2 plan-2 C16 0.020 +5P2 plan-2 C17 0.020 +5P2 plan-2 C36 0.020 +5P2 plan-2 C8 0.020 +5P2 plan-2 H15 0.020 +5P2 plan-2 H16 0.020 +5P2 plan-2 H8 0.020 +5P2 plan-2 O18 0.020 +5P2 plan-3 C19 0.020 +5P2 plan-3 C20 0.020 +5P2 plan-3 C21 0.020 +5P2 plan-3 C22 0.020 +5P2 plan-3 C23 0.020 +5P2 plan-3 C24 0.020 +5P2 plan-3 C25 0.020 +5P2 plan-3 H17 0.020 +5P2 plan-3 H18 0.020 +5P2 plan-3 H19 0.020 +5P2 plan-3 O18 0.020 +5P2 plan-3 S27 0.020 +5P2 plan-4 C31 0.020 +5P2 plan-4 C33 0.020 +5P2 plan-4 H21 0.020 +5P2 plan-4 N30 0.020 +5P2 plan-4 N32 0.020 +5P2 plan-4 N34 0.020 +5P2 plan-4 S35 0.020 +5P2 plan-5 C31 0.020 +5P2 plan-5 H20 0.020 +5P2 plan-5 N30 0.020 +5P2 plan-5 S27 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5P2 ring-1 C4 NO +5P2 ring-1 C5 NO +5P2 ring-1 C6 NO +5P2 ring-1 N3 NO +5P2 ring-2 C8 YES +5P2 ring-2 C9 YES +5P2 ring-2 C10 YES +5P2 ring-2 N7 YES +5P2 ring-2 N11 YES +5P2 ring-3 C14 YES +5P2 ring-3 C12 YES +5P2 ring-3 C13 YES +5P2 ring-3 C15 YES +5P2 ring-3 C16 YES +5P2 ring-3 C17 YES +5P2 ring-4 C19 YES +5P2 ring-4 C20 YES +5P2 ring-4 C21 YES +5P2 ring-4 C22 YES +5P2 ring-4 C23 YES +5P2 ring-4 C24 YES +5P2 ring-5 C31 YES +5P2 ring-5 N32 YES +5P2 ring-5 C33 YES +5P2 ring-5 N34 YES +5P2 ring-5 S35 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5P2 InChI InChI 1.03 InChI=1S/C24H20F3N7O3S2/c1-2-33-12-17(13-33)34-20(7-8-30-34)19-10-16(24(25,26)27)3-5-22(19)37-21-6-4-18(9-15(21)11-28)39(35,36)32-23-29-14-31-38-23/h3-10,14,17H,2,12-13H2,1H3,(H,29,31,32) -5P2 InChIKey InChI 1.03 UCAVSLIXTXZSRD-UHFFFAOYSA-N -5P2 SMILES_CANONICAL CACTVS 3.385 CCN1CC(C1)n2nccc2c3cc(ccc3Oc4ccc(cc4C#N)[S](=O)(=O)Nc5sncn5)C(F)(F)F -5P2 SMILES CACTVS 3.385 CCN1CC(C1)n2nccc2c3cc(ccc3Oc4ccc(cc4C#N)[S](=O)(=O)Nc5sncn5)C(F)(F)F -5P2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 CCN1CC(C1)n2c(ccn2)c3cc(ccc3Oc4ccc(cc4C#N)S(=O)(=O)Nc5ncns5)C(F)(F)F -5P2 SMILES "OpenEye OEToolkits" 2.0.4 CCN1CC(C1)n2c(ccn2)c3cc(ccc3Oc4ccc(cc4C#N)S(=O)(=O)Nc5ncns5)C(F)(F)F +5P2 InChI InChI 1.03 "InChI=1S/C24H20F3N7O3S2/c1-2-33-12-17(13-33)34-20(7-8-30-34)19-10-16(24(25,26)27)3-5-22(19)37-21-6-4-18(9-15(21)11-28)39(35,36)32-23-29-14-31-38-23/h3-10,14,17H,2,12-13H2,1H3,(H,29,31,32)" +5P2 InChIKey InChI 1.03 UCAVSLIXTXZSRD-UHFFFAOYSA-N +5P2 SMILES_CANONICAL CACTVS 3.385 "CCN1CC(C1)n2nccc2c3cc(ccc3Oc4ccc(cc4C#N)[S](=O)(=O)Nc5sncn5)C(F)(F)F" +5P2 SMILES CACTVS 3.385 "CCN1CC(C1)n2nccc2c3cc(ccc3Oc4ccc(cc4C#N)[S](=O)(=O)Nc5sncn5)C(F)(F)F" +5P2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCN1CC(C1)n2c(ccn2)c3cc(ccc3Oc4ccc(cc4C#N)S(=O)(=O)Nc5ncns5)C(F)(F)F" +5P2 SMILES "OpenEye OEToolkits" 2.0.4 "CCN1CC(C1)n2c(ccn2)c3cc(ccc3Oc4ccc(cc4C#N)S(=O)(=O)Nc5ncns5)C(F)(F)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5P2 acedrg 243 "dictionary generator" -5P2 acedrg_database 11 "data source" -5P2 rdkit 2017.03.2 "Chemoinformatics tool" -5P2 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5P2 acedrg 326 "dictionary generator" +5P2 acedrg_database 12 "data source" +5P2 rdkit 2023.03.3 "Chemoinformatics tool" +5P2 servalcat 0.4.120 'optimization tool' diff --git a/5/5P8.cif b/5/5P8.cif index e37533552..8dfa298fa 100644 --- a/5/5P8.cif +++ b/5/5P8.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,130 +7,186 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5P8 5P8 (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile NON-POLYMER 49 30 . -# +5P8 5P8 "(10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile" NON-POLYMER 49 30 . + data_comp_5P8 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5P8 C23 C CSP 0 26.450 47.935 7.393 -5P8 C12 C CR16 0 34.161 46.681 8.850 -5P8 C13 C CR16 0 34.626 46.429 10.130 -5P8 C6 C CR16 0 29.887 45.395 8.350 -5P8 C15 C CR16 0 33.471 44.313 10.108 -5P8 C4 C CR16 0 28.268 46.314 9.843 -5P8 C19 C CR5 0 27.822 48.256 7.234 -5P8 C5 C CR6 0 29.009 46.430 8.674 -5P8 C18 C CR5 0 28.924 47.611 7.792 -5P8 C11 C CR6 0 33.320 45.767 8.181 -5P8 C10 C CR6 0 32.986 44.549 8.818 -5P8 C1 C CR6 0 30.019 44.291 9.179 -5P8 C14 C CR6 0 34.272 45.248 10.723 -5P8 C22 C CR5 0 30.055 48.327 7.305 -5P8 C2 C CR6 0 29.224 44.237 10.344 -5P8 C27 C C 0 32.888 46.155 6.788 -5P8 C28 C CH2 0 31.511 48.109 7.571 -5P8 C8 C CH1 0 32.108 43.486 8.172 -5P8 C9 C CH3 0 32.793 42.133 8.065 -5P8 C25 C CH3 0 27.546 50.266 5.709 -5P8 C29 C CH3 0 32.173 47.859 5.192 -5P8 N24 N NSP 0 25.348 47.641 7.528 -5P8 N3 N NRD6 0 28.362 45.242 10.667 -5P8 N21 N NRD5 0 29.647 49.334 6.539 -5P8 N20 N NR5 0 28.282 49.283 6.490 -5P8 N26 N N 0 32.231 47.320 6.546 -5P8 N17 N NH2 0 29.291 43.195 11.178 -5P8 O30 O O 0 33.249 45.423 5.866 -5P8 O7 O O2 0 30.881 43.241 8.913 -5P8 F16 F F 0 34.728 44.988 11.976 -5P8 H1 H H 0 34.390 47.492 8.430 -5P8 H2 H H 0 35.175 47.049 10.577 -5P8 H3 H H 0 30.398 45.462 7.571 -5P8 H4 H H 0 33.243 43.494 10.555 -5P8 H5 H H 0 27.668 47.008 10.072 -5P8 H6 H H 0 31.601 47.675 8.440 -5P8 H7 H H 0 31.947 48.983 7.637 -5P8 H8 H H 0 31.873 43.762 7.252 -5P8 H9 H H 0 33.752 42.245 8.133 -5P8 H10 H H 0 32.579 41.733 7.210 -5P8 H11 H H 0 32.487 41.552 8.776 -5P8 H12 H H 0 26.769 49.848 5.309 -5P8 H13 H H 0 28.118 50.618 5.010 -5P8 H14 H H 0 27.262 50.990 6.287 -5P8 H15 H H 0 33.006 47.687 4.722 -5P8 H16 H H 0 32.027 48.819 5.226 -5P8 H17 H H 0 31.441 47.442 4.710 -5P8 H18 H H 0 28.706 43.117 11.830 -5P8 H19 H H 0 29.918 42.589 11.074 +5P8 C23 C1 C CSP 0 26.424 48.039 7.312 +5P8 C12 C2 C CR16 0 34.230 46.711 8.746 +5P8 C13 C3 C CR16 0 34.769 46.535 10.004 +5P8 C6 C4 C CR16 0 29.937 45.440 8.454 +5P8 C15 C5 C CR16 0 33.624 44.430 10.164 +5P8 C4 C6 C CR16 0 27.971 46.099 9.552 +5P8 C19 C7 C CR5 0 27.818 48.307 7.225 +5P8 C5 C8 C CR6 0 28.903 46.342 8.562 +5P8 C18 C9 C CR5 0 28.916 47.554 7.703 +5P8 C11 C10 C CR6 0 33.421 45.745 8.152 +5P8 C10 C11 C CR6 0 33.099 44.576 8.878 +5P8 C1 C12 C CR6 0 30.003 44.299 9.240 +5P8 C14 C13 C CR6 0 34.449 45.396 10.683 +5P8 C22 C14 C CR5 0 30.062 48.312 7.273 +5P8 C2 C15 C CR6 0 28.984 44.126 10.213 +5P8 C27 C16 C C 0 32.904 46.121 6.772 +5P8 C28 C17 C CH2 0 31.549 48.200 7.447 +5P8 C8 C18 C CH1 0 32.170 43.468 8.367 +5P8 C9 C19 C CH3 0 32.818 42.094 8.337 +5P8 C25 C20 C CH3 0 27.573 50.396 5.805 +5P8 C29 C21 C CH3 0 32.334 47.852 5.124 +5P8 N24 N1 N NSP 0 25.305 47.823 7.382 +5P8 N3 N2 N N20 0 28.000 45.015 10.345 +5P8 N21 N3 N N20 0 29.667 49.381 6.572 +5P8 N20 N4 N NH0 0 28.297 49.356 6.522 +5P8 N26 N5 N NH0 0 32.323 47.345 6.512 +5P8 N17 N6 N NH2 0 29.001 43.032 11.029 +5P8 O30 O1 O O 0 32.973 45.260 5.895 +5P8 O7 O2 O O 0 30.989 43.321 9.204 +5P8 F16 F1 F F 0 34.962 45.212 11.926 +5P8 H1 H1 H H 0 34.453 47.487 8.261 +5P8 H2 H2 H H 0 35.335 47.184 10.387 +5P8 H3 H3 H H 0 30.571 45.577 7.794 +5P8 H4 H4 H H 0 33.426 43.649 10.669 +5P8 H5 H5 H H 0 27.263 46.707 9.668 +5P8 H6 H6 H H 0 31.926 49.101 7.418 +5P8 H7 H7 H H 0 31.700 47.874 8.352 +5P8 H8 H8 H H 0 31.877 43.677 7.453 +5P8 H9 H9 H H 0 32.263 41.488 7.822 +5P8 H10 H10 H H 0 32.905 41.754 9.240 +5P8 H11 H11 H H 0 33.694 42.158 7.928 +5P8 H12 H12 H H 0 26.845 50.009 5.305 +5P8 H13 H13 H H 0 28.168 50.851 5.196 +5P8 H14 H14 H H 0 27.219 51.035 6.437 +5P8 H15 H15 H H 0 33.038 47.416 4.612 +5P8 H16 H16 H H 0 32.495 48.814 5.123 +5P8 H17 H17 H H 0 31.474 47.669 4.707 +5P8 H18 H18 H H 0 28.368 42.935 11.626 +5P8 H19 H19 H H 0 29.644 42.443 10.944 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5P8 C23 C(C[5a]C[5a]N[5a])(N) +5P8 C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|F<1>} +5P8 C13 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +5P8 C6 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +5P8 C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|H<1>,2|C<3>} +5P8 C4 C[6a](C[6a]C[5a]C[6a])(N[6a]C[6a])(H){1|H<1>,1|N<3>,3|C<3>} +5P8 C19 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(CN){1|C<4>,2|C<3>} +5P8 C5 C[6a](C[5a]C[5a]2)(C[6a]C[6a]H)(C[6a]N[6a]H){1|C<2>,1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<2>} +5P8 C18 C[5a](C[5a]N[5a]C)2(C[6a]C[6a]2){1|C<3>,1|C<4>,1|N<2>,2|H<1>} +5P8 C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CNO){1|C<3>,2|H<1>} +5P8 C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO){1|C<3>,1|F<1>,1|H<1>} +5P8 C1 C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(OC){2|C<3>} +5P8 C14 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|C<4>,1|H<1>} +5P8 C22 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CHHN){1|C<2>,1|C<4>,2|C<3>} +5P8 C2 C[6a](C[6a]C[6a]O)(N[6a]C[6a])(NHH){1|C<3>,2|H<1>} +5P8 C27 C(C[6a]C[6a]2)(NCC)(O) +5P8 C28 C(C[5a]C[5a]N[5a])(NCC)(H)2 +5P8 C8 C(C[6a]C[6a]2)(OC[6a])(CH3)(H) +5P8 C9 C(CC[6a]HO)(H)3 +5P8 C25 C(N[5a]C[5a]N[5a])(H)3 +5P8 C29 C(NCC)(H)3 +5P8 N24 N(CC[5a]) +5P8 N3 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|O<2>,2|C<3>} +5P8 N21 N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<2>,1|C<3>} +5P8 N20 N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CH3){1|C<3>,1|C<4>} +5P8 N26 N(CC[5a]HH)(CC[6a]O)(CH3) +5P8 N17 N(C[6a]C[6a]N[6a])(H)2 +5P8 O30 O(CC[6a]N) +5P8 O7 O(C[6a]C[6a]2)(CC[6a]CH) +5P8 F16 F(C[6a]C[6a]2) +5P8 H1 H(C[6a]C[6a]2) +5P8 H2 H(C[6a]C[6a]2) +5P8 H3 H(C[6a]C[6a]2) +5P8 H4 H(C[6a]C[6a]2) +5P8 H5 H(C[6a]C[6a]N[6a]) +5P8 H6 H(CC[5a]HN) +5P8 H7 H(CC[5a]HN) +5P8 H8 H(CC[6a]CO) +5P8 H9 H(CCHH) +5P8 H10 H(CCHH) +5P8 H11 H(CCHH) +5P8 H12 H(CN[5a]HH) +5P8 H13 H(CN[5a]HH) +5P8 H14 H(CN[5a]HH) +5P8 H15 H(CHHN) +5P8 H16 H(CHHN) +5P8 H17 H(CHHN) +5P8 H18 H(NC[6a]H) +5P8 H19 H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5P8 C29 N26 SINGLE n 1.453 0.0100 1.453 0.0100 -5P8 C27 O30 DOUBLE n 1.230 0.0114 1.230 0.0114 -5P8 C25 N20 SINGLE n 1.454 0.0100 1.454 0.0100 -5P8 C27 N26 SINGLE n 1.343 0.0100 1.343 0.0100 -5P8 C28 N26 SINGLE n 1.462 0.0131 1.462 0.0131 -5P8 N21 N20 SINGLE y 1.362 0.0110 1.362 0.0110 -5P8 C22 N21 DOUBLE y 1.328 0.0100 1.328 0.0100 -5P8 C19 N20 SINGLE y 1.348 0.0100 1.348 0.0100 -5P8 C11 C27 SINGLE n 1.502 0.0100 1.502 0.0100 -5P8 C23 C19 SINGLE n 1.417 0.0100 1.417 0.0100 -5P8 C19 C18 DOUBLE y 1.408 0.0200 1.408 0.0200 -5P8 C22 C28 SINGLE n 1.490 0.0100 1.490 0.0100 -5P8 C18 C22 SINGLE y 1.425 0.0141 1.425 0.0141 -5P8 C23 N24 TRIPLE n 1.149 0.0200 1.149 0.0200 -5P8 C5 C18 SINGLE n 1.478 0.0100 1.478 0.0100 -5P8 C12 C11 DOUBLE y 1.400 0.0130 1.400 0.0130 -5P8 C11 C10 SINGLE y 1.398 0.0100 1.398 0.0100 -5P8 C8 C9 SINGLE n 1.515 0.0126 1.515 0.0126 -5P8 C10 C8 SINGLE n 1.513 0.0100 1.513 0.0100 -5P8 C8 O7 SINGLE n 1.441 0.0129 1.441 0.0129 -5P8 C6 C5 SINGLE y 1.397 0.0100 1.397 0.0100 -5P8 C6 C1 DOUBLE y 1.385 0.0100 1.385 0.0100 -5P8 C4 C5 DOUBLE y 1.386 0.0100 1.386 0.0100 -5P8 C12 C13 SINGLE y 1.383 0.0100 1.383 0.0100 -5P8 C15 C10 DOUBLE y 1.392 0.0100 1.392 0.0100 -5P8 C1 O7 SINGLE n 1.371 0.0153 1.371 0.0153 -5P8 C1 C2 SINGLE y 1.403 0.0128 1.403 0.0128 -5P8 C4 N3 SINGLE y 1.339 0.0170 1.339 0.0170 -5P8 C2 N3 DOUBLE y 1.343 0.0178 1.343 0.0178 -5P8 C2 N17 SINGLE n 1.331 0.0151 1.331 0.0151 -5P8 C13 C14 DOUBLE y 1.367 0.0111 1.367 0.0111 -5P8 C15 C14 SINGLE y 1.374 0.0100 1.374 0.0100 -5P8 C14 F16 SINGLE n 1.359 0.0106 1.359 0.0106 -5P8 C12 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -5P8 C13 H2 SINGLE n 1.082 0.0130 0.941 0.0154 -5P8 C6 H3 SINGLE n 1.082 0.0130 0.945 0.0200 -5P8 C15 H4 SINGLE n 1.082 0.0130 0.961 0.0200 -5P8 C4 H5 SINGLE n 1.082 0.0130 0.945 0.0181 -5P8 C28 H6 SINGLE n 1.089 0.0100 0.979 0.0148 -5P8 C28 H7 SINGLE n 1.089 0.0100 0.979 0.0148 -5P8 C8 H8 SINGLE n 1.089 0.0100 0.991 0.0100 -5P8 C9 H9 SINGLE n 1.089 0.0100 0.968 0.0129 -5P8 C9 H10 SINGLE n 1.089 0.0100 0.968 0.0129 -5P8 C9 H11 SINGLE n 1.089 0.0100 0.968 0.0129 -5P8 C25 H12 SINGLE n 1.089 0.0100 0.969 0.0184 -5P8 C25 H13 SINGLE n 1.089 0.0100 0.969 0.0184 -5P8 C25 H14 SINGLE n 1.089 0.0100 0.969 0.0184 -5P8 C29 H15 SINGLE n 1.089 0.0100 0.971 0.0181 -5P8 C29 H16 SINGLE n 1.089 0.0100 0.971 0.0181 -5P8 C29 H17 SINGLE n 1.089 0.0100 0.971 0.0181 -5P8 N17 H18 SINGLE n 1.016 0.0100 0.877 0.0200 -5P8 N17 H19 SINGLE n 1.016 0.0100 0.877 0.0200 +5P8 C29 N26 SINGLE n 1.467 0.0100 1.467 0.0100 +5P8 C27 O30 DOUBLE n 1.228 0.0100 1.228 0.0100 +5P8 C25 N20 SINGLE n 1.455 0.0100 1.455 0.0100 +5P8 C27 N26 SINGLE n 1.354 0.0107 1.354 0.0107 +5P8 C28 N26 SINGLE n 1.467 0.0100 1.467 0.0100 +5P8 N21 N20 SINGLE y 1.370 0.0162 1.370 0.0162 +5P8 C22 N21 DOUBLE y 1.333 0.0167 1.333 0.0167 +5P8 C19 N20 SINGLE y 1.350 0.0111 1.350 0.0111 +5P8 C11 C27 SINGLE n 1.506 0.0100 1.506 0.0100 +5P8 C23 C19 SINGLE n 1.422 0.0100 1.422 0.0100 +5P8 C19 C18 DOUBLE y 1.408 0.0200 1.408 0.0200 +5P8 C22 C28 SINGLE n 1.491 0.0100 1.491 0.0100 +5P8 C18 C22 SINGLE y 1.402 0.0200 1.402 0.0200 +5P8 C23 N24 TRIPLE n 1.141 0.0100 1.141 0.0100 +5P8 C5 C18 SINGLE n 1.477 0.0100 1.477 0.0100 +5P8 C12 C11 DOUBLE y 1.388 0.0100 1.388 0.0100 +5P8 C11 C10 SINGLE y 1.397 0.0100 1.397 0.0100 +5P8 C8 C9 SINGLE n 1.514 0.0100 1.514 0.0100 +5P8 C10 C8 SINGLE n 1.517 0.0100 1.517 0.0100 +5P8 C8 O7 SINGLE n 1.444 0.0100 1.444 0.0100 +5P8 C6 C5 SINGLE y 1.395 0.0186 1.395 0.0186 +5P8 C6 C1 DOUBLE y 1.386 0.0101 1.386 0.0101 +5P8 C4 C5 DOUBLE y 1.379 0.0100 1.379 0.0100 +5P8 C12 C13 SINGLE y 1.382 0.0100 1.382 0.0100 +5P8 C15 C10 DOUBLE y 1.390 0.0100 1.390 0.0100 +5P8 C1 O7 SINGLE n 1.373 0.0121 1.373 0.0121 +5P8 C1 C2 SINGLE y 1.420 0.0200 1.420 0.0200 +5P8 C4 N3 SINGLE y 1.341 0.0100 1.341 0.0100 +5P8 C2 N3 DOUBLE y 1.329 0.0100 1.329 0.0100 +5P8 C2 N17 SINGLE n 1.363 0.0100 1.363 0.0100 +5P8 C13 C14 DOUBLE y 1.369 0.0100 1.369 0.0100 +5P8 C15 C14 SINGLE y 1.375 0.0100 1.375 0.0100 +5P8 C14 F16 SINGLE n 1.357 0.0196 1.357 0.0196 +5P8 C12 H1 SINGLE n 1.085 0.0150 0.942 0.0169 +5P8 C13 H2 SINGLE n 1.085 0.0150 0.942 0.0161 +5P8 C6 H3 SINGLE n 1.085 0.0150 0.940 0.0152 +5P8 C15 H4 SINGLE n 1.085 0.0150 0.951 0.0200 +5P8 C4 H5 SINGLE n 1.085 0.0150 0.941 0.0144 +5P8 C28 H6 SINGLE n 1.092 0.0100 0.976 0.0111 +5P8 C28 H7 SINGLE n 1.092 0.0100 0.976 0.0111 +5P8 C8 H8 SINGLE n 1.092 0.0100 0.985 0.0100 +5P8 C9 H9 SINGLE n 1.092 0.0100 0.969 0.0200 +5P8 C9 H10 SINGLE n 1.092 0.0100 0.969 0.0200 +5P8 C9 H11 SINGLE n 1.092 0.0100 0.969 0.0200 +5P8 C25 H12 SINGLE n 1.092 0.0100 0.965 0.0145 +5P8 C25 H13 SINGLE n 1.092 0.0100 0.965 0.0145 +5P8 C25 H14 SINGLE n 1.092 0.0100 0.965 0.0145 +5P8 C29 H15 SINGLE n 1.092 0.0100 0.973 0.0189 +5P8 C29 H16 SINGLE n 1.092 0.0100 0.973 0.0189 +5P8 C29 H17 SINGLE n 1.092 0.0100 0.973 0.0189 +5P8 N17 H18 SINGLE n 1.013 0.0120 0.875 0.0200 +5P8 N17 H19 SINGLE n 1.013 0.0120 0.875 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -139,94 +194,95 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5P8 C19 C23 N24 178.257 1.50 -5P8 C11 C12 C13 120.657 1.50 -5P8 C11 C12 H1 119.736 1.50 -5P8 C13 C12 H1 119.607 1.50 -5P8 C12 C13 C14 118.318 1.50 -5P8 C12 C13 H2 120.911 1.50 -5P8 C14 C13 H2 120.771 1.50 -5P8 C5 C6 C1 119.946 1.50 -5P8 C5 C6 H3 119.865 1.50 -5P8 C1 C6 H3 120.189 1.50 -5P8 C10 C15 C14 119.461 1.50 -5P8 C10 C15 H4 119.592 1.50 -5P8 C14 C15 H4 120.947 1.50 -5P8 C5 C4 N3 122.757 1.50 -5P8 C5 C4 H5 118.733 1.50 -5P8 N3 C4 H5 118.509 1.50 -5P8 N20 C19 C23 123.862 1.50 -5P8 N20 C19 C18 108.313 1.50 -5P8 C23 C19 C18 127.825 2.00 -5P8 C18 C5 C6 121.183 1.50 -5P8 C18 C5 C4 120.950 1.60 -5P8 C6 C5 C4 117.867 1.50 -5P8 C19 C18 C22 106.139 1.50 -5P8 C19 C18 C5 128.526 2.80 -5P8 C22 C18 C5 125.335 1.78 -5P8 C27 C11 C12 119.211 2.00 -5P8 C27 C11 C10 121.531 1.82 -5P8 C12 C11 C10 119.259 1.50 -5P8 C11 C10 C8 120.548 1.56 -5P8 C11 C10 C15 119.018 1.50 -5P8 C8 C10 C15 120.434 1.50 -5P8 C6 C1 O7 122.745 3.00 -5P8 C6 C1 C2 119.223 1.50 -5P8 O7 C1 C2 118.032 1.55 -5P8 C13 C14 C15 123.287 1.50 -5P8 C13 C14 F16 118.389 1.50 -5P8 C15 C14 F16 118.325 1.50 -5P8 N21 C22 C28 120.396 1.99 -5P8 N21 C22 C18 109.959 1.50 -5P8 C28 C22 C18 129.645 1.50 -5P8 C1 C2 N3 122.097 1.50 -5P8 C1 C2 N17 120.628 1.50 -5P8 N3 C2 N17 117.276 1.55 -5P8 O30 C27 N26 122.032 1.50 -5P8 O30 C27 C11 119.213 1.50 -5P8 N26 C27 C11 118.755 1.50 -5P8 N26 C28 C22 112.515 2.05 -5P8 N26 C28 H6 108.354 1.50 -5P8 N26 C28 H7 108.354 1.50 -5P8 C22 C28 H6 108.907 1.50 -5P8 C22 C28 H7 108.907 1.50 -5P8 H6 C28 H7 107.734 1.50 -5P8 C9 C8 C10 113.414 2.03 -5P8 C9 C8 O7 105.917 1.50 -5P8 C9 C8 H8 108.242 1.50 -5P8 C10 C8 O7 109.467 2.55 -5P8 C10 C8 H8 108.968 1.50 -5P8 O7 C8 H8 109.225 1.50 -5P8 C8 C9 H9 109.453 1.50 -5P8 C8 C9 H10 109.453 1.50 -5P8 C8 C9 H11 109.453 1.50 -5P8 H9 C9 H10 109.395 1.50 -5P8 H9 C9 H11 109.395 1.50 -5P8 H10 C9 H11 109.395 1.50 -5P8 N20 C25 H12 109.479 1.50 -5P8 N20 C25 H13 109.479 1.50 -5P8 N20 C25 H14 109.479 1.50 -5P8 H12 C25 H13 109.466 1.50 -5P8 H12 C25 H14 109.466 1.50 -5P8 H13 C25 H14 109.466 1.50 -5P8 N26 C29 H15 109.804 1.95 -5P8 N26 C29 H16 109.804 1.95 -5P8 N26 C29 H17 109.804 1.95 -5P8 H15 C29 H16 109.408 1.50 -5P8 H15 C29 H17 109.408 1.50 -5P8 H16 C29 H17 109.408 1.50 -5P8 C4 N3 C2 118.110 1.50 -5P8 N20 N21 C22 105.816 1.50 -5P8 C25 N20 N21 120.405 1.50 -5P8 C25 N20 C19 129.822 1.50 -5P8 N21 N20 C19 109.773 1.50 -5P8 C29 N26 C27 121.400 2.73 -5P8 C29 N26 C28 117.646 2.02 -5P8 C27 N26 C28 120.954 1.50 -5P8 C2 N17 H18 119.797 1.61 -5P8 C2 N17 H19 119.797 1.61 -5P8 H18 N17 H19 120.406 1.85 -5P8 C8 O7 C1 117.352 1.50 +5P8 C19 C23 N24 180.000 3.00 +5P8 C11 C12 C13 120.643 1.50 +5P8 C11 C12 H1 119.786 1.50 +5P8 C13 C12 H1 119.571 1.50 +5P8 C12 C13 C14 118.354 1.50 +5P8 C12 C13 H2 120.885 1.50 +5P8 C14 C13 H2 120.762 1.50 +5P8 C5 C6 C1 120.311 1.50 +5P8 C5 C6 H3 119.665 1.50 +5P8 C1 C6 H3 120.024 1.50 +5P8 C10 C15 C14 119.383 1.50 +5P8 C10 C15 H4 119.653 1.50 +5P8 C14 C15 H4 120.964 1.50 +5P8 C5 C4 N3 122.896 1.50 +5P8 C5 C4 H5 119.039 1.50 +5P8 N3 C4 H5 118.065 1.50 +5P8 N20 C19 C23 123.957 3.00 +5P8 N20 C19 C18 107.975 1.50 +5P8 C23 C19 C18 128.069 3.00 +5P8 C18 C5 C6 120.554 1.66 +5P8 C18 C5 C4 121.598 2.22 +5P8 C6 C5 C4 117.848 1.50 +5P8 C19 C18 C22 106.279 3.00 +5P8 C19 C18 C5 127.417 3.00 +5P8 C22 C18 C5 126.304 1.81 +5P8 C27 C11 C12 119.257 3.00 +5P8 C27 C11 C10 121.442 2.47 +5P8 C12 C11 C10 119.301 1.50 +5P8 C11 C10 C8 121.693 1.93 +5P8 C11 C10 C15 119.068 1.50 +5P8 C8 C10 C15 119.239 2.39 +5P8 C6 C1 O7 122.783 3.00 +5P8 C6 C1 C2 119.330 1.50 +5P8 O7 C1 C2 117.887 2.50 +5P8 C13 C14 C15 123.251 1.50 +5P8 C13 C14 F16 118.433 1.50 +5P8 C15 C14 F16 118.316 1.50 +5P8 N21 C22 C28 117.786 3.00 +5P8 N21 C22 C18 110.396 1.59 +5P8 C28 C22 C18 131.818 3.00 +5P8 C1 C2 N3 121.274 1.50 +5P8 C1 C2 N17 119.783 1.50 +5P8 N3 C2 N17 118.943 1.50 +5P8 O30 C27 N26 122.021 1.50 +5P8 O30 C27 C11 119.199 1.59 +5P8 N26 C27 C11 118.779 1.50 +5P8 N26 C28 C22 111.325 3.00 +5P8 N26 C28 H6 109.013 1.50 +5P8 N26 C28 H7 109.013 1.50 +5P8 C22 C28 H6 108.968 1.50 +5P8 C22 C28 H7 108.968 1.50 +5P8 H6 C28 H7 107.725 1.50 +5P8 C9 C8 C10 111.508 1.50 +5P8 C9 C8 O7 105.315 1.50 +5P8 C9 C8 H8 109.498 1.50 +5P8 C10 C8 O7 111.417 1.50 +5P8 C10 C8 H8 109.547 1.50 +5P8 O7 C8 H8 109.294 1.50 +5P8 C8 C9 H9 109.462 1.50 +5P8 C8 C9 H10 109.462 1.50 +5P8 C8 C9 H11 109.462 1.50 +5P8 H9 C9 H10 109.461 1.96 +5P8 H9 C9 H11 109.461 1.96 +5P8 H10 C9 H11 109.461 1.96 +5P8 N20 C25 H12 109.773 3.00 +5P8 N20 C25 H13 109.773 3.00 +5P8 N20 C25 H14 109.773 3.00 +5P8 H12 C25 H13 109.386 2.49 +5P8 H12 C25 H14 109.386 2.49 +5P8 H13 C25 H14 109.386 2.49 +5P8 N26 C29 H15 109.467 1.50 +5P8 N26 C29 H16 109.467 1.50 +5P8 N26 C29 H17 109.467 1.50 +5P8 H15 C29 H16 109.430 1.62 +5P8 H15 C29 H17 109.430 1.62 +5P8 H16 C29 H17 109.430 1.62 +5P8 C4 N3 C2 118.341 1.50 +5P8 N20 N21 C22 105.766 1.50 +5P8 C25 N20 N21 120.662 1.50 +5P8 C25 N20 C19 129.753 1.50 +5P8 N21 N20 C19 109.585 1.67 +5P8 C29 N26 C27 120.662 2.38 +5P8 C29 N26 C28 118.001 3.00 +5P8 C27 N26 C28 121.336 3.00 +5P8 C2 N17 H18 118.909 3.00 +5P8 C2 N17 H19 118.909 3.00 +5P8 H18 N17 H19 122.181 3.00 +5P8 C8 O7 C1 117.701 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -237,36 +293,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5P8 other_tor_1 N24 C23 C19 N20 90.000 10.0 1 -5P8 sp2_sp3_25 C11 C10 C8 C9 150.000 10.0 6 -5P8 const_48 O7 C1 C2 N17 0.000 10.0 2 -5P8 sp2_sp2_13 C6 C1 O7 C8 180.000 5.0 2 -5P8 sp2_sp3_20 N21 C22 C28 N26 -90.000 10.0 6 -5P8 const_28 C28 C22 N21 N20 180.000 10.0 2 -5P8 const_44 N17 C2 N3 C4 180.000 10.0 2 -5P8 sp2_sp2_15 C1 C2 N17 H18 180.000 5.0 2 -5P8 sp2_sp2_4 O30 C27 N26 C29 180.000 5.0 2 -5P8 sp2_sp3_14 C29 N26 C28 C22 120.000 10.0 6 -5P8 sp3_sp3_4 O7 C8 C9 H9 60.000 10.0 3 -5P8 sp3_sp3_10 C9 C8 O7 C1 180.000 10.0 3 -5P8 sp2_sp3_7 N21 N20 C25 H12 150.000 10.0 6 -5P8 const_57 C11 C12 C13 C14 0.000 10.0 2 -5P8 const_sp2_sp2_3 C27 C11 C12 C13 180.000 5.0 2 -5P8 sp2_sp3_1 C27 N26 C29 H15 0.000 10.0 6 -5P8 const_26 C25 N20 N21 C22 180.000 10.0 2 -5P8 const_18 C12 C13 C14 F16 180.000 10.0 2 -5P8 const_55 O7 C1 C6 C5 180.000 10.0 2 -5P8 const_35 C18 C5 C6 C1 180.000 10.0 2 -5P8 const_11 C8 C10 C15 C14 180.000 10.0 2 -5P8 const_15 F16 C14 C15 C10 180.000 10.0 2 -5P8 const_41 C5 C4 N3 C2 0.000 10.0 2 -5P8 const_38 N3 C4 C5 C18 180.000 10.0 2 -5P8 const_24 C23 C19 N20 C25 0.000 10.0 2 -5P8 const_50 C22 C18 C19 C23 180.000 10.0 2 -5P8 sp2_sp2_9 C19 C18 C5 C6 180.000 5.0 2 -5P8 const_30 C19 C18 C22 C28 180.000 10.0 2 -5P8 const_sp2_sp2_8 C8 C10 C11 C27 0.000 5.0 2 -5P8 sp2_sp2_6 C12 C11 C27 O30 0.000 5.0 2 +5P8 sp2_sp3_1 C11 C10 C8 C9 150.000 20.0 6 +5P8 const_0 O7 C1 C2 N17 0.000 0.0 1 +5P8 sp2_sp2_1 C6 C1 O7 C8 180.000 5.0 2 +5P8 sp2_sp3_2 N21 C22 C28 N26 -90.000 20.0 6 +5P8 const_1 C28 C22 N21 N20 180.000 0.0 1 +5P8 const_2 N17 C2 N3 C4 180.000 0.0 1 +5P8 sp2_sp2_2 C1 C2 N17 H18 180.000 5.0 2 +5P8 sp2_sp2_3 O30 C27 N26 C29 180.000 5.0 2 +5P8 sp2_sp3_3 C29 N26 C28 C22 120.000 20.0 6 +5P8 sp3_sp3_1 O7 C8 C9 H9 60.000 10.0 3 +5P8 sp2_sp3_4 C9 C8 O7 C1 180.000 20.0 3 +5P8 sp2_sp3_5 N21 N20 C25 H12 150.000 20.0 6 +5P8 const_3 C11 C12 C13 C14 0.000 0.0 1 +5P8 const_4 C27 C11 C12 C13 180.000 0.0 1 +5P8 sp2_sp3_6 C27 N26 C29 H15 0.000 20.0 6 +5P8 const_5 C25 N20 N21 C22 180.000 0.0 1 +5P8 const_6 C12 C13 C14 F16 180.000 0.0 1 +5P8 const_7 O7 C1 C6 C5 180.000 0.0 1 +5P8 const_8 C18 C5 C6 C1 180.000 0.0 1 +5P8 const_9 C8 C10 C15 C14 180.000 0.0 1 +5P8 const_10 F16 C14 C15 C10 180.000 0.0 1 +5P8 const_11 C5 C4 N3 C2 0.000 0.0 1 +5P8 const_12 N3 C4 C5 C18 180.000 0.0 1 +5P8 const_13 C23 C19 N20 C25 0.000 0.0 1 +5P8 const_14 C22 C18 C19 C23 180.000 0.0 1 +5P8 sp2_sp2_4 C19 C18 C5 C6 180.000 5.0 2 +5P8 const_15 C19 C18 C22 C28 180.000 0.0 1 +5P8 const_16 C8 C10 C11 C27 0.000 0.0 1 +5P8 sp2_sp2_5 C12 C11 C27 O30 0.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -275,75 +331,101 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -5P8 chir_1 C8 O7 C10 C9 negative +5P8 chir_1 C8 O7 C10 C9 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5P8 plan-1 C10 0.020 -5P8 plan-1 C11 0.020 -5P8 plan-1 C12 0.020 -5P8 plan-1 C13 0.020 -5P8 plan-1 C14 0.020 -5P8 plan-1 C15 0.020 -5P8 plan-1 C27 0.020 -5P8 plan-1 C8 0.020 -5P8 plan-1 F16 0.020 -5P8 plan-1 H1 0.020 -5P8 plan-1 H2 0.020 -5P8 plan-1 H4 0.020 -5P8 plan-2 C1 0.020 -5P8 plan-2 C18 0.020 -5P8 plan-2 C2 0.020 -5P8 plan-2 C4 0.020 -5P8 plan-2 C5 0.020 -5P8 plan-2 C6 0.020 -5P8 plan-2 H3 0.020 -5P8 plan-2 H5 0.020 -5P8 plan-2 N17 0.020 -5P8 plan-2 N3 0.020 -5P8 plan-2 O7 0.020 -5P8 plan-3 C18 0.020 -5P8 plan-3 C19 0.020 -5P8 plan-3 C22 0.020 -5P8 plan-3 C23 0.020 -5P8 plan-3 C25 0.020 -5P8 plan-3 C28 0.020 -5P8 plan-3 C5 0.020 -5P8 plan-3 N20 0.020 -5P8 plan-3 N21 0.020 -5P8 plan-4 C11 0.020 -5P8 plan-4 C27 0.020 -5P8 plan-4 N26 0.020 -5P8 plan-4 O30 0.020 -5P8 plan-5 C27 0.020 -5P8 plan-5 C28 0.020 -5P8 plan-5 C29 0.020 -5P8 plan-5 N26 0.020 -5P8 plan-6 C2 0.020 -5P8 plan-6 H18 0.020 -5P8 plan-6 H19 0.020 -5P8 plan-6 N17 0.020 +5P8 plan-1 C10 0.020 +5P8 plan-1 C11 0.020 +5P8 plan-1 C12 0.020 +5P8 plan-1 C13 0.020 +5P8 plan-1 C14 0.020 +5P8 plan-1 C15 0.020 +5P8 plan-1 C27 0.020 +5P8 plan-1 C8 0.020 +5P8 plan-1 F16 0.020 +5P8 plan-1 H1 0.020 +5P8 plan-1 H2 0.020 +5P8 plan-1 H4 0.020 +5P8 plan-2 C1 0.020 +5P8 plan-2 C18 0.020 +5P8 plan-2 C2 0.020 +5P8 plan-2 C4 0.020 +5P8 plan-2 C5 0.020 +5P8 plan-2 C6 0.020 +5P8 plan-2 H3 0.020 +5P8 plan-2 H5 0.020 +5P8 plan-2 N17 0.020 +5P8 plan-2 N3 0.020 +5P8 plan-2 O7 0.020 +5P8 plan-3 C18 0.020 +5P8 plan-3 C19 0.020 +5P8 plan-3 C22 0.020 +5P8 plan-3 C23 0.020 +5P8 plan-3 C25 0.020 +5P8 plan-3 C28 0.020 +5P8 plan-3 C5 0.020 +5P8 plan-3 N20 0.020 +5P8 plan-3 N21 0.020 +5P8 plan-4 C11 0.020 +5P8 plan-4 C27 0.020 +5P8 plan-4 N26 0.020 +5P8 plan-4 O30 0.020 +5P8 plan-5 C27 0.020 +5P8 plan-5 C28 0.020 +5P8 plan-5 C29 0.020 +5P8 plan-5 N26 0.020 +5P8 plan-6 C2 0.020 +5P8 plan-6 H18 0.020 +5P8 plan-6 H19 0.020 +5P8 plan-6 N17 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5P8 ring-1 C12 YES +5P8 ring-1 C13 YES +5P8 ring-1 C15 YES +5P8 ring-1 C11 YES +5P8 ring-1 C10 YES +5P8 ring-1 C14 YES +5P8 ring-2 C6 YES +5P8 ring-2 C4 YES +5P8 ring-2 C5 YES +5P8 ring-2 C1 YES +5P8 ring-2 C2 YES +5P8 ring-2 N3 YES +5P8 ring-3 C19 YES +5P8 ring-3 C18 YES +5P8 ring-3 C22 YES +5P8 ring-3 N21 YES +5P8 ring-3 N20 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5P8 SMILES ACDLabs 12.01 C(#N)c4c3c1cc(c(nc1)N)OC(c2cc(ccc2C(N(Cc3nn4C)C)=O)F)C -5P8 InChI InChI 1.03 InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1 -5P8 InChIKey InChI 1.03 IIXWYSCJSQVBQM-LLVKDONJSA-N -5P8 SMILES_CANONICAL CACTVS 3.385 C[C@H]1Oc2cc(cnc2N)c3c(CN(C)C(=O)c4ccc(F)cc14)nn(C)c3C#N -5P8 SMILES CACTVS 3.385 C[CH]1Oc2cc(cnc2N)c3c(CN(C)C(=O)c4ccc(F)cc14)nn(C)c3C#N -5P8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C[C@@H]1c2cc(ccc2C(=O)N(Cc3c(c(n(n3)C)C#N)-c4cc(c(nc4)N)O1)C)F -5P8 SMILES "OpenEye OEToolkits" 1.7.6 CC1c2cc(ccc2C(=O)N(Cc3c(c(n(n3)C)C#N)-c4cc(c(nc4)N)O1)C)F +5P8 SMILES ACDLabs 12.01 "C(#N)c4c3c1cc(c(nc1)N)OC(c2cc(ccc2C(N(Cc3nn4C)C)=O)F)C" +5P8 InChI InChI 1.03 "InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1" +5P8 InChIKey InChI 1.03 IIXWYSCJSQVBQM-LLVKDONJSA-N +5P8 SMILES_CANONICAL CACTVS 3.385 "C[C@H]1Oc2cc(cnc2N)c3c(CN(C)C(=O)c4ccc(F)cc14)nn(C)c3C#N" +5P8 SMILES CACTVS 3.385 "C[CH]1Oc2cc(cnc2N)c3c(CN(C)C(=O)c4ccc(F)cc14)nn(C)c3C#N" +5P8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1c2cc(ccc2C(=O)N(Cc3c(c(n(n3)C)C#N)-c4cc(c(nc4)N)O1)C)F" +5P8 SMILES "OpenEye OEToolkits" 1.7.6 "CC1c2cc(ccc2C(=O)N(Cc3c(c(n(n3)C)C#N)-c4cc(c(nc4)N)O1)C)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5P8 acedrg 243 "dictionary generator" -5P8 acedrg_database 11 "data source" -5P8 rdkit 2017.03.2 "Chemoinformatics tool" -5P8 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5P8 acedrg 326 "dictionary generator" +5P8 acedrg_database 12 "data source" +5P8 rdkit 2023.03.3 "Chemoinformatics tool" +5P8 servalcat 0.4.120 'optimization tool' diff --git a/5/5PC.cif b/5/5PC.cif index 2dcd6e3dd..8f8e8a8c6 100644 --- a/5/5PC.cif +++ b/5/5PC.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,104 +7,148 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5PC 5PC "5(1-PROPYNYL)-2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE" DNA 37 23 . -# +5PC 5PC "5(1-PROPYNYL)-2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE" DNA 37 23 . + data_comp_5PC -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5PC OP3 O OP -1 -3.794 -2.337 1.504 -5PC P P P 0 -3.990 -1.621 2.828 -5PC OP1 O O 0 -4.332 -2.566 3.964 -5PC OP2 O OP -1 -4.947 -0.449 2.728 -5PC "C5'" C CH2 0 -1.972 -0.002 2.308 -5PC "O5'" O O2 0 -2.554 -0.985 3.202 -5PC "C4'" C CH1 0 -0.585 0.354 2.785 -5PC "O4'" O O2 0 0.240 -0.832 2.819 -5PC "C3'" C CH1 0 0.160 1.346 1.901 -5PC "O3'" O OH1 0 1.082 2.126 2.658 -5PC "C2'" C CH2 0 0.881 0.427 0.925 -5PC "C1'" C CH1 0 1.168 -0.820 1.749 -5PC N1 N NR6 0 1.059 -2.090 0.974 -5PC C2 C CR6 0 2.094 -2.427 0.085 -5PC O2 O O 0 3.072 -1.669 -0.028 -5PC N3 N NRD6 0 2.015 -3.577 -0.636 -5PC C4 C CR6 0 0.963 -4.402 -0.524 -5PC N4 N NH2 0 0.974 -5.516 -1.276 -5PC C5 C CR6 0 -0.111 -4.086 0.370 -5PC C6 C CR16 0 -0.033 -2.913 1.106 -5PC C7 C CSP 0 -1.248 -4.958 0.507 -5PC C8 C CSP 0 -2.220 -5.635 0.642 -5PC C9 C CH3 0 -3.400 -6.482 0.803 -5PC "H5'" H H 0 -2.536 0.810 2.291 -5PC "H5''" H H 0 -1.923 -0.370 1.391 -5PC "H4'" H H 0 -0.654 0.720 3.699 -5PC "H3'" H H 0 -0.476 1.931 1.423 -5PC "HO3'" H H 0 1.591 1.619 3.111 -5PC "H2'" H H 0 1.714 0.836 0.603 -5PC "H2''" H H 0 0.313 0.216 0.152 -5PC "H1'" H H 0 2.081 -0.753 2.129 -5PC H41 H H 0 1.716 -5.978 -1.360 -5PC H42 H H 0 0.246 -5.773 -1.693 -5PC H6 H H 0 -0.719 -2.680 1.695 -5PC H91 H H 0 -3.129 -7.401 0.960 -5PC H92 H H 0 -3.945 -6.446 0.001 -5PC H93 H H 0 -3.928 -6.175 1.558 +5PC OP3 O3P O OP -1 -3.618 -4.357 -1.151 +5PC P P P P 0 -3.312 -3.596 0.131 +5PC OP1 O1P O O 0 -1.976 -3.989 0.744 +5PC OP2 O2P O OP -1 -4.452 -3.673 1.135 +5PC "C5'" C5* C CH2 0 -2.218 -1.559 -1.226 +5PC "O5'" O5* O O2 0 -3.194 -2.029 -0.270 +5PC "C4'" C4* C CH1 0 -2.299 -0.056 -1.329 +5PC "O4'" O4* O O2 0 -1.958 0.542 -0.059 +5PC "C3'" C3* C CH1 0 -1.351 0.594 -2.343 +5PC "O3'" O3* O OH1 0 -1.977 0.652 -3.624 +5PC "C2'" C2* C CH2 0 -1.144 1.986 -1.758 +5PC "C1'" C1* C CH1 0 -1.347 1.805 -0.247 +5PC N1 N1 N NH0 0 -0.079 1.866 0.547 +5PC C2 C2 C CR6 0 0.331 3.111 1.043 +5PC O2 O2 O O 0 -0.360 4.115 0.824 +5PC N3 N3 N N20 0 1.476 3.192 1.758 +5PC C4 C4 C CR6 0 2.224 2.108 1.992 +5PC N4 N4 N NH2 0 3.336 2.281 2.706 +5PC C5 C5 C CR6 0 1.836 0.813 1.492 +5PC C6 C6 C CR16 0 0.679 0.758 0.774 +5PC C7 C7 C CSP 0 2.637 -0.348 1.743 +5PC C8 C8 C CSP 0 3.304 -1.315 1.952 +5PC C9 C9 C CH3 0 4.122 -2.497 2.210 +5PC "H5'" H5' H H 0 -2.395 -1.967 -2.114 +5PC "H5''" H5'' H H 0 -1.308 -1.826 -0.935 +5PC "H4'" H4' H H 0 -3.234 0.187 -1.557 +5PC "H3'" H3' H H 0 -0.490 0.104 -2.395 +5PC "HO3'" HO3' H H 0 -1.419 0.895 -4.205 +5PC "H2'" H2' H H 0 -1.788 2.614 -2.121 +5PC "H2''" H2'' H H 0 -0.250 2.311 -1.950 +5PC "H1'" H1' H H 0 -1.974 2.501 0.083 +5PC H41 H41 H H 0 3.544 3.082 2.996 +5PC H42 H42 H H 0 3.874 1.621 2.899 +5PC H6 H6 H H 0 0.393 -0.066 0.429 +5PC H91 H91 H H 0 3.553 -3.267 2.371 +5PC H92 H92 H H 0 4.681 -2.352 2.990 +5PC H93 H93 H H 0 4.691 -2.682 1.445 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5PC OP3 O(PO3) +5PC P P(OC)(O)3 +5PC OP1 O(PO3) +5PC OP2 O(PO3) +5PC "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +5PC "O5'" O(CC[5]HH)(PO3) +5PC "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>} +5PC "O4'" O[5](C[5]N[6a]C[5]H)(C[5]C[5]CH){1|O<2>,2|C<3>,3|H<1>} +5PC "C3'" C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +5PC "O3'" O(C[5]C[5]2H)(H) +5PC "C2'" C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(H)2{1|C<4>,1|H<1>,2|C<3>} +5PC "C1'" C[5](N[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(H){1|C<3>,1|C<4>,1|N<2>,1|O<1>,1|O<2>,3|H<1>} +5PC N1 N[6a](C[5]C[5]O[5]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<2>,1|C<3>,2|C<4>,2|H<1>} +5PC C2 C[6a](N[6a]C[6a]C[5])(N[6a]C[6a])(O){1|C<3>,1|C<4>,1|N<3>,1|O<2>,2|H<1>} +5PC O2 O(C[6a]N[6a]2) +5PC N3 N[6a](C[6a]C[6a]N)(C[6a]N[6a]O){1|C<2>,1|C<3>,1|C<4>} +5PC C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|H<1>,1|N<3>,1|O<1>} +5PC N4 N(C[6a]C[6a]N[6a])(H)2 +5PC C5 C[6a](C[6a]N[6a]H)(C[6a]N[6a]N)(CC){1|C<3>,1|C<4>} +5PC C6 C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,1|O<2>} +5PC C7 C(C[6a]C[6a]2)(CC) +5PC C8 C(CC[6a])(CH3) +5PC C9 C(CC)(H)3 +5PC "H5'" H(CC[5]HO) +5PC "H5''" H(CC[5]HO) +5PC "H4'" H(C[5]C[5]O[5]C) +5PC "H3'" H(C[5]C[5]2O) +5PC "HO3'" H(OC[5]) +5PC "H2'" H(C[5]C[5]2H) +5PC "H2''" H(C[5]C[5]2H) +5PC "H1'" H(C[5]N[6a]C[5]O[5]) +5PC H41 H(NC[6a]H) +5PC H42 H(NC[6a]H) +5PC H6 H(C[6a]C[6a]N[6a]) +5PC H91 H(CCHH) +5PC H92 H(CCHH) +5PC H93 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5PC OP3 P SINGLE n 1.517 0.0192 1.517 0.0192 -5PC P OP1 DOUBLE n 1.517 0.0192 1.517 0.0192 -5PC P OP2 SINGLE n 1.517 0.0192 1.517 0.0192 -5PC P "O5'" SINGLE n 1.614 0.0178 1.614 0.0178 -5PC "C5'" "O5'" SINGLE n 1.450 0.0166 1.450 0.0166 -5PC "C5'" "C4'" SINGLE n 1.509 0.0100 1.509 0.0100 -5PC "C4'" "O4'" SINGLE n 1.445 0.0100 1.445 0.0100 -5PC "C4'" "C3'" SINGLE n 1.526 0.0115 1.526 0.0115 -5PC "O4'" "C1'" SINGLE n 1.413 0.0100 1.413 0.0100 -5PC "C3'" "O3'" SINGLE n 1.424 0.0100 1.424 0.0100 -5PC "C3'" "C2'" SINGLE n 1.522 0.0100 1.522 0.0100 -5PC "C2'" "C1'" SINGLE n 1.520 0.0100 1.520 0.0100 -5PC "C1'" N1 SINGLE n 1.480 0.0115 1.480 0.0115 -5PC N1 C2 SINGLE y 1.395 0.0100 1.395 0.0100 -5PC N1 C6 SINGLE y 1.365 0.0100 1.365 0.0100 -5PC C2 O2 DOUBLE n 1.241 0.0100 1.241 0.0100 -5PC C2 N3 SINGLE y 1.353 0.0117 1.353 0.0117 -5PC N3 C4 DOUBLE y 1.339 0.0100 1.339 0.0100 -5PC C4 N4 SINGLE n 1.343 0.0100 1.343 0.0100 -5PC C4 C5 SINGLE y 1.422 0.0200 1.422 0.0200 -5PC C5 C6 DOUBLE y 1.385 0.0118 1.385 0.0118 -5PC C5 C7 SINGLE n 1.438 0.0113 1.438 0.0113 -5PC C7 C8 TRIPLE n 1.192 0.0100 1.192 0.0100 -5PC C8 C9 SINGLE n 1.461 0.0100 1.461 0.0100 -5PC "C5'" "H5'" SINGLE n 1.089 0.0100 0.989 0.0200 -5PC "C5'" "H5''" SINGLE n 1.089 0.0100 0.989 0.0200 -5PC "C4'" "H4'" SINGLE n 1.089 0.0100 0.987 0.0170 -5PC "C3'" "H3'" SINGLE n 1.089 0.0100 0.988 0.0189 -5PC "O3'" "HO3'" SINGLE n 0.970 0.0120 0.849 0.0200 -5PC "C2'" "H2'" SINGLE n 1.089 0.0100 0.982 0.0200 -5PC "C2'" "H2''" SINGLE n 1.089 0.0100 0.982 0.0200 -5PC "C1'" "H1'" SINGLE n 1.089 0.0100 0.991 0.0103 -5PC N4 H41 SINGLE n 1.016 0.0100 0.877 0.0200 -5PC N4 H42 SINGLE n 1.016 0.0100 0.877 0.0200 -5PC C6 H6 SINGLE n 1.082 0.0130 0.935 0.0116 -5PC C9 H91 SINGLE n 1.089 0.0100 0.971 0.0200 -5PC C9 H92 SINGLE n 1.089 0.0100 0.971 0.0200 -5PC C9 H93 SINGLE n 1.089 0.0100 0.971 0.0200 +5PC OP3 P SINGLE n 1.521 0.0200 1.521 0.0200 +5PC P OP1 DOUBLE n 1.521 0.0200 1.521 0.0200 +5PC P OP2 SINGLE n 1.521 0.0200 1.521 0.0200 +5PC P "O5'" SINGLE n 1.621 0.0100 1.621 0.0100 +5PC "C5'" "O5'" SINGLE n 1.444 0.0118 1.444 0.0118 +5PC "C5'" "C4'" SINGLE n 1.507 0.0100 1.507 0.0100 +5PC "C4'" "O4'" SINGLE n 1.445 0.0100 1.445 0.0100 +5PC "C4'" "C3'" SINGLE n 1.530 0.0119 1.530 0.0119 +5PC "O4'" "C1'" SINGLE n 1.412 0.0100 1.412 0.0100 +5PC "C3'" "O3'" SINGLE n 1.425 0.0128 1.425 0.0128 +5PC "C3'" "C2'" SINGLE n 1.523 0.0101 1.523 0.0101 +5PC "C2'" "C1'" SINGLE n 1.532 0.0100 1.532 0.0100 +5PC "C1'" N1 SINGLE n 1.486 0.0100 1.486 0.0100 +5PC N1 C2 SINGLE y 1.396 0.0100 1.396 0.0100 +5PC N1 C6 SINGLE y 1.357 0.0100 1.357 0.0100 +5PC C2 O2 DOUBLE n 1.238 0.0116 1.238 0.0116 +5PC C2 N3 SINGLE y 1.353 0.0100 1.353 0.0100 +5PC N3 C4 DOUBLE y 1.338 0.0100 1.338 0.0100 +5PC C4 N4 SINGLE n 1.329 0.0100 1.329 0.0100 +5PC C4 C5 SINGLE y 1.439 0.0100 1.439 0.0100 +5PC C5 C6 DOUBLE y 1.363 0.0100 1.363 0.0100 +5PC C5 C7 SINGLE n 1.432 0.0100 1.432 0.0100 +5PC C7 C8 TRIPLE n 1.193 0.0100 1.193 0.0100 +5PC C8 C9 SINGLE n 1.460 0.0100 1.460 0.0100 +5PC "C5'" "H5'" SINGLE n 1.092 0.0100 0.991 0.0200 +5PC "C5'" "H5''" SINGLE n 1.092 0.0100 0.991 0.0200 +5PC "C4'" "H4'" SINGLE n 1.092 0.0100 0.990 0.0200 +5PC "C3'" "H3'" SINGLE n 1.092 0.0100 0.991 0.0181 +5PC "O3'" "HO3'" SINGLE n 0.972 0.0180 0.839 0.0200 +5PC "C2'" "H2'" SINGLE n 1.092 0.0100 0.970 0.0100 +5PC "C2'" "H2''" SINGLE n 1.092 0.0100 0.970 0.0100 +5PC "C1'" "H1'" SINGLE n 1.092 0.0100 0.993 0.0100 +5PC N4 H41 SINGLE n 1.013 0.0120 0.875 0.0200 +5PC N4 H42 SINGLE n 1.013 0.0120 0.875 0.0200 +5PC C6 H6 SINGLE n 1.085 0.0150 0.938 0.0115 +5PC C9 H91 SINGLE n 1.092 0.0100 0.971 0.0200 +5PC C9 H92 SINGLE n 1.092 0.0100 0.971 0.0200 +5PC C9 H93 SINGLE n 1.092 0.0100 0.971 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -113,72 +156,73 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5PC OP3 P OP1 112.864 1.69 -5PC OP3 P OP2 112.864 1.69 -5PC OP3 P "O5'" 105.808 2.07 -5PC OP1 P OP2 112.864 1.69 -5PC OP1 P "O5'" 105.808 2.07 -5PC OP2 P "O5'" 105.808 2.07 -5PC "O5'" "C5'" "C4'" 109.342 1.50 -5PC "O5'" "C5'" "H5'" 109.845 1.50 -5PC "O5'" "C5'" "H5''" 109.845 1.50 -5PC "C4'" "C5'" "H5'" 109.624 1.50 -5PC "C4'" "C5'" "H5''" 109.624 1.50 -5PC "H5'" "C5'" "H5''" 108.472 1.50 -5PC P "O5'" "C5'" 118.783 1.50 -5PC "C5'" "C4'" "O4'" 109.615 1.50 -5PC "C5'" "C4'" "C3'" 114.866 1.63 -5PC "C5'" "C4'" "H4'" 108.268 1.50 -5PC "O4'" "C4'" "C3'" 105.770 1.50 -5PC "O4'" "C4'" "H4'" 108.698 1.50 -5PC "C3'" "C4'" "H4'" 109.069 1.50 -5PC "C4'" "O4'" "C1'" 109.692 1.50 -5PC "C4'" "C3'" "O3'" 110.527 2.37 -5PC "C4'" "C3'" "C2'" 102.800 1.50 -5PC "C4'" "C3'" "H3'" 110.775 1.50 -5PC "O3'" "C3'" "C2'" 110.636 2.59 -5PC "O3'" "C3'" "H3'" 110.713 1.50 -5PC "C2'" "C3'" "H3'" 110.862 1.50 -5PC "C3'" "O3'" "HO3'" 109.026 2.38 -5PC "C3'" "C2'" "C1'" 102.834 1.50 -5PC "C3'" "C2'" "H2'" 111.310 1.50 -5PC "C3'" "C2'" "H2''" 111.310 1.50 -5PC "C1'" "C2'" "H2'" 111.187 1.50 -5PC "C1'" "C2'" "H2''" 111.187 1.50 -5PC "H2'" "C2'" "H2''" 108.952 1.50 -5PC "O4'" "C1'" "C2'" 106.308 1.50 -5PC "O4'" "C1'" N1 107.584 1.50 -5PC "O4'" "C1'" "H1'" 109.550 1.50 -5PC "C2'" "C1'" N1 114.268 1.50 -5PC "C2'" "C1'" "H1'" 109.741 1.50 -5PC N1 "C1'" "H1'" 109.342 1.50 -5PC "C1'" N1 C2 119.022 1.50 -5PC "C1'" N1 C6 120.288 1.50 -5PC C2 N1 C6 120.690 1.50 -5PC N1 C2 O2 118.729 1.50 -5PC N1 C2 N3 118.889 1.50 -5PC O2 C2 N3 122.382 1.50 -5PC C2 N3 C4 120.362 1.50 -5PC N3 C4 N4 117.315 1.55 -5PC N3 C4 C5 121.136 1.50 -5PC N4 C4 C5 121.549 1.50 -5PC C4 N4 H41 119.860 1.50 -5PC C4 N4 H42 119.860 1.50 -5PC H41 N4 H42 120.280 1.85 -5PC C4 C5 C6 119.272 1.50 -5PC C4 C5 C7 120.214 1.50 -5PC C6 C5 C7 120.514 1.50 -5PC N1 C6 C5 119.651 3.00 -5PC N1 C6 H6 119.252 1.56 -5PC C5 C6 H6 121.097 1.50 -5PC C5 C7 C8 177.148 2.11 -5PC C7 C8 C9 180.000 3.00 -5PC C8 C9 H91 110.050 1.66 -5PC C8 C9 H92 110.050 1.66 -5PC C8 C9 H93 110.050 1.66 -5PC H91 C9 H92 109.163 2.69 -5PC H91 C9 H93 109.163 2.69 -5PC H92 C9 H93 109.163 2.69 +5PC OP3 P OP1 112.951 3.00 +5PC OP3 P OP2 112.951 3.00 +5PC OP3 P "O5'" 105.989 3.00 +5PC OP1 P OP2 112.951 3.00 +5PC OP1 P "O5'" 105.989 3.00 +5PC OP2 P "O5'" 105.989 3.00 +5PC "O5'" "C5'" "C4'" 109.454 1.61 +5PC "O5'" "C5'" "H5'" 109.882 1.50 +5PC "O5'" "C5'" "H5''" 109.882 1.50 +5PC "C4'" "C5'" "H5'" 109.589 1.50 +5PC "C4'" "C5'" "H5''" 109.589 1.50 +5PC "H5'" "C5'" "H5''" 108.471 1.50 +5PC P "O5'" "C5'" 120.200 3.00 +5PC "C5'" "C4'" "O4'" 110.351 1.93 +5PC "C5'" "C4'" "C3'" 113.954 2.40 +5PC "C5'" "C4'" "H4'" 108.351 1.59 +5PC "O4'" "C4'" "C3'" 105.546 1.50 +5PC "O4'" "C4'" "H4'" 108.778 1.50 +5PC "C3'" "C4'" "H4'" 109.033 1.50 +5PC "C4'" "O4'" "C1'" 109.881 1.50 +5PC "C4'" "C3'" "O3'" 110.611 3.00 +5PC "C4'" "C3'" "C2'" 102.581 1.50 +5PC "C4'" "C3'" "H3'" 110.734 1.65 +5PC "O3'" "C3'" "C2'" 110.452 3.00 +5PC "O3'" "C3'" "H3'" 110.786 1.88 +5PC "C2'" "C3'" "H3'" 110.938 1.50 +5PC "C3'" "O3'" "HO3'" 108.690 3.00 +5PC "C3'" "C2'" "C1'" 102.658 2.13 +5PC "C3'" "C2'" "H2'" 111.287 1.86 +5PC "C3'" "C2'" "H2''" 111.287 1.86 +5PC "C1'" "C2'" "H2'" 111.181 1.50 +5PC "C1'" "C2'" "H2''" 111.181 1.50 +5PC "H2'" "C2'" "H2''" 109.095 1.50 +5PC "O4'" "C1'" "C2'" 106.263 1.50 +5PC "O4'" "C1'" N1 107.769 1.50 +5PC "O4'" "C1'" "H1'" 109.467 1.50 +5PC "C2'" "C1'" N1 114.169 1.50 +5PC "C2'" "C1'" "H1'" 109.883 1.50 +5PC N1 "C1'" "H1'" 109.124 1.71 +5PC "C1'" N1 C2 118.359 2.04 +5PC "C1'" N1 C6 120.724 1.69 +5PC C2 N1 C6 120.917 1.50 +5PC N1 C2 O2 118.855 2.14 +5PC N1 C2 N3 118.911 1.50 +5PC O2 C2 N3 122.233 1.50 +5PC C2 N3 C4 120.392 1.50 +5PC N3 C4 N4 117.503 1.54 +5PC N3 C4 C5 121.868 1.50 +5PC N4 C4 C5 120.629 1.50 +5PC C4 N4 H41 119.897 3.00 +5PC C4 N4 H42 119.897 3.00 +5PC H41 N4 H42 120.206 3.00 +5PC C4 C5 C6 116.756 1.50 +5PC C4 C5 C7 120.262 1.50 +5PC C6 C5 C7 122.982 1.50 +5PC N1 C6 C5 121.155 1.50 +5PC N1 C6 H6 118.753 1.83 +5PC C5 C6 H6 120.092 1.50 +5PC C5 C7 C8 180.000 3.00 +5PC C7 C8 C9 180.000 3.00 +5PC C8 C9 H91 110.131 2.00 +5PC C8 C9 H92 110.131 2.00 +5PC C8 C9 H93 110.131 2.00 +5PC H91 C9 H92 108.952 3.00 +5PC H91 C9 H93 108.952 3.00 +5PC H92 C9 H93 108.952 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -189,32 +233,24 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5PC C2e-chi "O4'" "C1'" N1 C2 210.000 10.000 6 -5PC C2e-nyu0 "C4'" "O4'" "C1'" "C2'" 340.700 6.300 1 -5PC C2e-nyu1 "O4'" "C1'" "C2'" "C3'" 32.800 4.900 1 -5PC C2e-nyu2 "C1'" "C2'" "C3'" "C4'" 326.9 3.600 1 -5PC C2e-nyu3 "C2'" "C3'" "C4'" "O4'" 22.600 4.500 1 -5PC C2e-nyu4 "C3'" "C4'" "O4'" "C1'" 357.700 6.100 1 -5PC C3e-chi "O4'" "C1'" N1 C2 210.000 10.000 6 -5PC C3e-nyu0 "C4'" "O4'" "C1'" "C2'" 2.8 6.100 1 -5PC C3e-nyu1 "O4'" "C1'" "C2'" "C3'" 335.00 4.900 1 -5PC C3e-nyu2 "C1'" "C2'" "C3'" "C4'" 35.9 2.800 1 -5PC C3e-nyu3 "C2'" "C3'" "C4'" "O4'" 324.700 3.100 1 -5PC C3e-nyu4 "C3'" "C4'" "O4'" "C1'" 20.500 5.100 1 -5PC alpha "C5'" "O5'" P OP3 -60.000 10.00 3 -5PC beta P "O5'" "C5'" "C4'" 180.000 10.00 3 -5PC epsi "C4'" "C3'" "O3'" "HO3'" 180.000 10.00 3 -5PC gamma "O5'" "C5'" "C4'" "C3'" 180.000 10.00 3 -5PC const_sp2_sp2_4 O2 C2 N1 "C1'" 0.000 5.0 2 -5PC const_18 C5 C6 N1 "C1'" 180.000 10.0 2 -5PC const_sp2_sp2_6 O2 C2 N3 C4 180.000 5.0 2 -5PC const_sp2_sp2_8 N4 C4 N3 C2 180.000 5.0 2 -5PC sp2_sp2_3 N3 C4 N4 H41 0.000 5.0 2 -5PC const_12 N4 C4 C5 C7 0.000 10.0 2 -5PC const_15 C7 C5 C6 N1 180.000 10.0 2 -5PC other_tor_1 C8 C7 C5 C4 90.000 10.0 1 -5PC other_tor_3 C5 C7 C8 C9 180.000 10.0 1 -5PC sp3_sp3_52 C7 C8 C9 H91 180.000 10.0 3 +5PC sp3_sp3_1 "O4'" "C1'" "C2'" "C3'" 60.000 10.0 3 +5PC sp2_sp3_1 C2 N1 "C1'" "O4'" 150.000 20.0 6 +5PC const_0 O2 C2 N1 "C1'" 0.000 0.0 1 +5PC const_1 C5 C6 N1 "C1'" 180.000 0.0 1 +5PC const_2 O2 C2 N3 C4 180.000 0.0 1 +5PC const_3 N4 C4 N3 C2 180.000 0.0 1 +5PC sp2_sp2_1 N3 C4 N4 H41 0.000 5.0 2 +5PC const_4 N4 C4 C5 C7 0.000 0.0 1 +5PC const_5 C7 C5 C6 N1 180.000 0.0 1 +5PC sp3_sp3_2 "C5'" "O5'" P OP3 -60.000 10.0 3 +5PC sp3_sp3_3 "C4'" "C5'" "O5'" P 180.000 10.0 3 +5PC sp3_sp3_4 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 +5PC sp3_sp3_5 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 +5PC sp3_sp3_6 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 +5PC sp3_sp3_7 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +5PC sp3_sp3_8 "C1'" "C2'" "C3'" "O3'" 60.000 10.0 3 +5PC sp3_sp3_9 "C4'" "C3'" "O3'" "HO3'" 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -223,49 +259,69 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -5PC chir_1 P "O5'" OP3 OP2 both -5PC chir_2 "C4'" "O4'" "C3'" "C5'" negative -5PC chir_3 "C3'" "O3'" "C4'" "C2'" positive -5PC chir_4 "C1'" "O4'" N1 "C2'" negative +5PC chir_1 "C4'" "O4'" "C3'" "C5'" negative +5PC chir_2 "C3'" "O3'" "C4'" "C2'" positive +5PC chir_3 "C1'" "O4'" N1 "C2'" negative +5PC chir_4 P "O5'" OP3 OP2 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5PC plan-1 "C1'" 0.020 -5PC plan-1 C2 0.020 -5PC plan-1 C4 0.020 -5PC plan-1 C5 0.020 -5PC plan-1 C6 0.020 -5PC plan-1 C7 0.020 -5PC plan-1 H6 0.020 -5PC plan-1 N1 0.020 -5PC plan-1 N3 0.020 -5PC plan-1 N4 0.020 -5PC plan-1 O2 0.020 -5PC plan-2 C4 0.020 -5PC plan-2 H41 0.020 -5PC plan-2 H42 0.020 -5PC plan-2 N4 0.020 +5PC plan-1 "C1'" 0.020 +5PC plan-1 C2 0.020 +5PC plan-1 C4 0.020 +5PC plan-1 C5 0.020 +5PC plan-1 C6 0.020 +5PC plan-1 C7 0.020 +5PC plan-1 H6 0.020 +5PC plan-1 N1 0.020 +5PC plan-1 N3 0.020 +5PC plan-1 N4 0.020 +5PC plan-1 O2 0.020 +5PC plan-2 C4 0.020 +5PC plan-2 H41 0.020 +5PC plan-2 H42 0.020 +5PC plan-2 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5PC ring-1 C4' NO +5PC ring-1 O4' NO +5PC ring-1 C3' NO +5PC ring-1 C2' NO +5PC ring-1 C1' NO +5PC ring-2 N1 YES +5PC ring-2 C2 YES +5PC ring-2 N3 YES +5PC ring-2 C4 YES +5PC ring-2 C5 YES +5PC ring-2 C6 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5PC SMILES ACDLabs 10.04 O=C1N=C(N)C(C#CC)=CN1C2OC(C(O)C2)COP(=O)(O)O -5PC SMILES_CANONICAL CACTVS 3.341 CC#CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N -5PC SMILES CACTVS 3.341 CC#CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N -5PC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC#CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O -5PC SMILES "OpenEye OEToolkits" 1.5.0 CC#CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O -5PC InChI InChI 1.03 InChI=1S/C12H16N3O7P/c1-2-3-7-5-15(12(17)14-11(7)13)10-4-8(16)9(22-10)6-21-23(18,19)20/h5,8-10,16H,4,6H2,1H3,(H2,13,14,17)(H2,18,19,20)/t8-,9+,10+/m0/s1 -5PC InChIKey InChI 1.03 JMXAJBGSEDAXSC-IVZWLZJFSA-N +5PC SMILES ACDLabs 10.04 "O=C1N=C(N)C(C#CC)=CN1C2OC(C(O)C2)COP(=O)(O)O" +5PC SMILES_CANONICAL CACTVS 3.341 "CC#CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N" +5PC SMILES CACTVS 3.341 "CC#CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N" +5PC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC#CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O" +5PC SMILES "OpenEye OEToolkits" 1.5.0 "CC#CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O" +5PC InChI InChI 1.03 "InChI=1S/C12H16N3O7P/c1-2-3-7-5-15(12(17)14-11(7)13)10-4-8(16)9(22-10)6-21-23(18,19)20/h5,8-10,16H,4,6H2,1H3,(H2,13,14,17)(H2,18,19,20)/t8-,9+,10+/m0/s1" +5PC InChIKey InChI 1.03 JMXAJBGSEDAXSC-IVZWLZJFSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5PC acedrg 243 "dictionary generator" -5PC acedrg_database 11 "data source" -5PC rdkit 2017.03.2 "Chemoinformatics tool" -5PC refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5PC acedrg 326 "dictionary generator" +5PC acedrg_database 12 "data source" +5PC rdkit 2023.03.3 "Chemoinformatics tool" +5PC servalcat 0.4.120 'optimization tool' diff --git a/5/5Q7.cif b/5/5Q7.cif index ff2d06049..4985fd124 100644 --- a/5/5Q7.cif +++ b/5/5Q7.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,75 +7,105 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5Q7 5Q7 5-azanyl-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile NON-POLYMER 23 12 . -# +5Q7 5Q7 "5-azanyl-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile" NON-POLYMER 23 12 . + data_comp_5Q7 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5Q7 N1 N NSP 0 -31.474 6.134 -7.846 -5Q7 C4 C CR5 0 -28.000 3.054 -8.041 -5Q7 C5 C CR5 0 -29.651 4.407 -8.368 -5Q7 C6 C CSP 0 -30.661 5.352 -8.063 -5Q7 C7 C CR5 0 -29.318 3.838 -9.598 -5Q7 N N NRD5 0 -28.780 3.871 -7.419 -5Q7 N2 N NH2 0 -29.815 3.986 -10.823 -5Q7 O O O2 0 -28.275 2.987 -9.375 -5Q7 C3 C CH2 0 -26.907 2.241 -7.463 -5Q7 C1 C CH1 0 -25.509 2.781 -7.808 -5Q7 C2 C CH3 0 -24.420 1.792 -7.416 -5Q7 C C CH3 0 -25.271 4.144 -7.174 -5Q7 H1 H H 0 -30.503 4.550 -10.962 -5Q7 H2 H H 0 -29.462 3.524 -11.510 -5Q7 H3 H H 0 -26.989 1.330 -7.796 -5Q7 H4 H H 0 -27.010 2.220 -6.494 -5Q7 H5 H H 0 -25.467 2.898 -8.795 -5Q7 H6 H H 0 -24.821 0.976 -7.067 -5Q7 H7 H H 0 -23.846 2.181 -6.733 -5Q7 H8 H H 0 -23.884 1.575 -8.199 -5Q7 H9 H H 0 -24.332 4.384 -7.259 -5Q7 H10 H H 0 -25.514 4.111 -6.232 -5Q7 H11 H H 0 -25.815 4.814 -7.625 +5Q7 N1 N1 N NSP 0 -31.437 6.084 -7.792 +5Q7 C4 C1 C CR5 0 -27.983 3.051 -8.108 +5Q7 C5 C2 C CR5 0 -29.622 4.390 -8.389 +5Q7 C6 C3 C CSP 0 -30.626 5.328 -8.059 +5Q7 C7 C4 C CR5 0 -29.326 3.851 -9.617 +5Q7 N N2 N N20 0 -28.757 3.863 -7.464 +5Q7 N2 N3 N NH2 0 -29.798 3.970 -10.851 +5Q7 O O1 O O 0 -28.272 2.993 -9.425 +5Q7 C3 C5 C CH2 0 -26.871 2.222 -7.568 +5Q7 C1 C6 C CH1 0 -25.467 2.799 -7.854 +5Q7 C2 C7 C CH3 0 -24.383 1.718 -7.760 +5Q7 C C8 C CH3 0 -25.137 4.000 -6.957 +5Q7 H1 H1 H H 0 -29.437 3.509 -11.501 +5Q7 H2 H2 H H 0 -30.469 4.509 -11.007 +5Q7 H3 H3 H H 0 -26.991 2.125 -6.596 +5Q7 H4 H4 H H 0 -26.938 1.324 -7.966 +5Q7 H5 H5 H H 0 -25.470 3.127 -8.791 +5Q7 H6 H6 H H 0 -24.598 0.987 -8.364 +5Q7 H7 H7 H H 0 -24.333 1.379 -6.849 +5Q7 H8 H8 H H 0 -23.521 2.095 -8.011 +5Q7 H9 H9 H H 0 -24.257 4.348 -7.185 +5Q7 H10 H10 H H 0 -25.142 3.725 -6.023 +5Q7 H11 H11 H H 0 -25.800 4.698 -7.090 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5Q7 N1 N(CC[5a]) +5Q7 C4 C[5a](N[5a]C[5a])(O[5a]C[5a])(CCHH){1|C<2>,1|N<3>} +5Q7 C5 C[5a](C[5a]O[5a]N)(N[5a]C[5a])(CN){1|C<4>} +5Q7 C6 C(C[5a]C[5a]N[5a])(N) +5Q7 C7 C[5a](C[5a]N[5a]C)(O[5a]C[5a])(NHH){1|C<4>} +5Q7 N N[5a](C[5a]C[5a]C)(C[5a]O[5a]C){1|N<3>} +5Q7 N2 N(C[5a]C[5a]O[5a])(H)2 +5Q7 O O[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|C<2>} +5Q7 C3 C(C[5a]N[5a]O[5a])(CCCH)(H)2 +5Q7 C1 C(CC[5a]HH)(CH3)2(H) +5Q7 C2 C(CCCH)(H)3 +5Q7 C C(CCCH)(H)3 +5Q7 H1 H(NC[5a]H) +5Q7 H2 H(NC[5a]H) +5Q7 H3 H(CC[5a]CH) +5Q7 H4 H(CC[5a]CH) +5Q7 H5 H(CC3) +5Q7 H6 H(CCHH) +5Q7 H7 H(CCHH) +5Q7 H8 H(CCHH) +5Q7 H9 H(CCHH) +5Q7 H10 H(CCHH) +5Q7 H11 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5Q7 C7 N2 SINGLE n 1.330 0.0100 1.330 0.0100 -5Q7 C7 O SINGLE y 1.366 0.0113 1.366 0.0113 -5Q7 C5 C7 DOUBLE y 1.404 0.0200 1.404 0.0200 -5Q7 C4 O SINGLE y 1.362 0.0100 1.362 0.0100 -5Q7 C5 C6 SINGLE n 1.416 0.0100 1.416 0.0100 -5Q7 C5 N SINGLE y 1.395 0.0199 1.395 0.0199 -5Q7 C1 C SINGLE n 1.519 0.0100 1.519 0.0100 -5Q7 C3 C1 SINGLE n 1.533 0.0127 1.533 0.0127 -5Q7 C1 C2 SINGLE n 1.519 0.0100 1.519 0.0100 -5Q7 C4 C3 SINGLE n 1.480 0.0100 1.480 0.0100 -5Q7 C4 N DOUBLE y 1.287 0.0100 1.287 0.0100 -5Q7 N1 C6 TRIPLE n 1.149 0.0200 1.149 0.0200 -5Q7 N2 H1 SINGLE n 1.016 0.0100 0.900 0.0200 -5Q7 N2 H2 SINGLE n 1.016 0.0100 0.900 0.0200 -5Q7 C3 H3 SINGLE n 1.089 0.0100 0.974 0.0100 -5Q7 C3 H4 SINGLE n 1.089 0.0100 0.974 0.0100 -5Q7 C1 H5 SINGLE n 1.089 0.0100 0.995 0.0100 -5Q7 C2 H6 SINGLE n 1.089 0.0100 0.973 0.0146 -5Q7 C2 H7 SINGLE n 1.089 0.0100 0.973 0.0146 -5Q7 C2 H8 SINGLE n 1.089 0.0100 0.973 0.0146 -5Q7 C H9 SINGLE n 1.089 0.0100 0.973 0.0146 -5Q7 C H10 SINGLE n 1.089 0.0100 0.973 0.0146 -5Q7 C H11 SINGLE n 1.089 0.0100 0.973 0.0146 +5Q7 C7 N2 SINGLE n 1.327 0.0100 1.327 0.0100 +5Q7 C7 O SINGLE y 1.373 0.0136 1.373 0.0136 +5Q7 C5 C7 DOUBLE y 1.374 0.0100 1.374 0.0100 +5Q7 C4 O SINGLE y 1.349 0.0100 1.349 0.0100 +5Q7 C5 C6 SINGLE n 1.413 0.0100 1.413 0.0100 +5Q7 C5 N SINGLE y 1.372 0.0200 1.372 0.0200 +5Q7 C1 C SINGLE n 1.518 0.0153 1.518 0.0153 +5Q7 C3 C1 SINGLE n 1.533 0.0119 1.533 0.0119 +5Q7 C1 C2 SINGLE n 1.518 0.0153 1.518 0.0153 +5Q7 C4 C3 SINGLE n 1.487 0.0100 1.487 0.0100 +5Q7 C4 N DOUBLE y 1.292 0.0111 1.292 0.0111 +5Q7 N1 C6 TRIPLE n 1.141 0.0100 1.141 0.0100 +5Q7 N2 H1 SINGLE n 1.013 0.0120 0.874 0.0200 +5Q7 N2 H2 SINGLE n 1.013 0.0120 0.874 0.0200 +5Q7 C3 H3 SINGLE n 1.092 0.0100 0.982 0.0200 +5Q7 C3 H4 SINGLE n 1.092 0.0100 0.982 0.0200 +5Q7 C1 H5 SINGLE n 1.092 0.0100 0.993 0.0101 +5Q7 C2 H6 SINGLE n 1.092 0.0100 0.972 0.0156 +5Q7 C2 H7 SINGLE n 1.092 0.0100 0.972 0.0156 +5Q7 C2 H8 SINGLE n 1.092 0.0100 0.972 0.0156 +5Q7 C H9 SINGLE n 1.092 0.0100 0.972 0.0156 +5Q7 C H10 SINGLE n 1.092 0.0100 0.972 0.0156 +5Q7 C H11 SINGLE n 1.092 0.0100 0.972 0.0156 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -84,45 +113,46 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5Q7 O C4 C3 120.248 1.50 -5Q7 O C4 N 111.679 1.50 -5Q7 C3 C4 N 128.073 3.00 -5Q7 C7 C5 C6 128.601 2.48 -5Q7 C7 C5 N 107.861 2.56 -5Q7 C6 C5 N 123.538 1.50 -5Q7 C5 C6 N1 178.257 1.50 -5Q7 N2 C7 O 120.216 1.50 -5Q7 N2 C7 C5 132.112 2.73 -5Q7 O C7 C5 107.672 1.50 -5Q7 C5 N C4 106.233 1.65 -5Q7 C7 N2 H1 119.881 1.50 -5Q7 C7 N2 H2 119.881 1.50 -5Q7 H1 N2 H2 120.238 1.50 -5Q7 C7 O C4 106.554 1.75 -5Q7 C1 C3 C4 110.747 2.16 -5Q7 C1 C3 H3 108.731 1.50 -5Q7 C1 C3 H4 108.731 1.50 -5Q7 C4 C3 H3 108.427 1.50 -5Q7 C4 C3 H4 108.427 1.50 -5Q7 H3 C3 H4 107.724 1.50 -5Q7 C C1 C3 111.006 1.50 -5Q7 C C1 C2 110.997 1.50 -5Q7 C C1 H5 107.883 1.50 -5Q7 C3 C1 C2 111.006 1.50 -5Q7 C3 C1 H5 107.950 1.50 -5Q7 C2 C1 H5 107.883 1.50 -5Q7 C1 C2 H6 109.477 1.50 -5Q7 C1 C2 H7 109.477 1.50 -5Q7 C1 C2 H8 109.477 1.50 -5Q7 H6 C2 H7 109.411 1.50 -5Q7 H6 C2 H8 109.411 1.50 -5Q7 H7 C2 H8 109.411 1.50 -5Q7 C1 C H9 109.477 1.50 -5Q7 C1 C H10 109.477 1.50 -5Q7 C1 C H11 109.477 1.50 -5Q7 H9 C H10 109.411 1.50 -5Q7 H9 C H11 109.411 1.50 -5Q7 H10 C H11 109.411 1.50 +5Q7 O C4 C3 119.609 1.98 +5Q7 O C4 N 112.254 1.50 +5Q7 C3 C4 N 128.137 3.00 +5Q7 C7 C5 C6 128.381 1.50 +5Q7 C7 C5 N 108.772 1.50 +5Q7 C6 C5 N 122.846 1.50 +5Q7 C5 C6 N1 180.000 3.00 +5Q7 N2 C7 O 117.054 1.50 +5Q7 N2 C7 C5 135.829 1.50 +5Q7 O C7 C5 107.117 1.50 +5Q7 C5 N C4 105.931 3.00 +5Q7 C7 N2 H1 119.661 1.53 +5Q7 C7 N2 H2 119.661 1.53 +5Q7 H1 N2 H2 120.677 1.52 +5Q7 C7 O C4 105.926 1.50 +5Q7 C1 C3 C4 111.290 3.00 +5Q7 C1 C3 H3 108.718 1.50 +5Q7 C1 C3 H4 108.718 1.50 +5Q7 C4 C3 H3 108.648 1.50 +5Q7 C4 C3 H4 108.648 1.50 +5Q7 H3 C3 H4 107.743 1.50 +5Q7 C C1 C3 110.926 2.15 +5Q7 C C1 C2 110.988 1.50 +5Q7 C C1 H5 107.945 1.50 +5Q7 C3 C1 C2 110.926 2.15 +5Q7 C3 C1 H5 107.948 1.50 +5Q7 C2 C1 H5 107.945 1.50 +5Q7 C1 C2 H6 109.475 1.50 +5Q7 C1 C2 H7 109.475 1.50 +5Q7 C1 C2 H8 109.475 1.50 +5Q7 H6 C2 H7 109.390 1.50 +5Q7 H6 C2 H8 109.390 1.50 +5Q7 H7 C2 H8 109.390 1.50 +5Q7 C1 C H9 109.475 1.50 +5Q7 C1 C H10 109.475 1.50 +5Q7 C1 C H11 109.475 1.50 +5Q7 H9 C H10 109.390 1.50 +5Q7 H9 C H11 109.390 1.50 +5Q7 H10 C H11 109.390 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -133,17 +163,17 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5Q7 const_12 C3 C4 N C5 180.000 10.0 2 -5Q7 const_sp2_sp2_2 C3 C4 O C7 180.000 5.0 2 -5Q7 sp2_sp3_2 O C4 C3 C1 -90.000 10.0 6 -5Q7 other_tor_1 N1 C6 C5 C7 90.000 10.0 1 -5Q7 const_sp2_sp2_8 C6 C5 C7 N2 0.000 5.0 2 -5Q7 const_10 C6 C5 N C4 180.000 10.0 2 -5Q7 sp2_sp2_3 O C7 N2 H1 0.000 5.0 2 -5Q7 const_sp2_sp2_4 N2 C7 O C4 180.000 5.0 2 -5Q7 sp3_sp3_13 C C1 C3 C4 60.000 10.0 3 -5Q7 sp3_sp3_19 C C1 C2 H6 180.000 10.0 3 -5Q7 sp3_sp3_1 H9 C C1 C3 180.000 10.0 3 +5Q7 const_0 C3 C4 N C5 180.000 0.0 1 +5Q7 const_1 C3 C4 O C7 180.000 0.0 1 +5Q7 sp2_sp3_1 O C4 C3 C1 -90.000 20.0 6 +5Q7 const_2 C6 C5 C7 N2 0.000 0.0 1 +5Q7 const_3 C6 C5 N C4 180.000 0.0 1 +5Q7 sp2_sp2_1 O C7 N2 H1 0.000 5.0 2 +5Q7 const_4 N2 C7 O C4 180.000 0.0 1 +5Q7 sp3_sp3_1 C C1 C3 C4 60.000 10.0 3 +5Q7 sp3_sp3_2 C C1 C2 H6 180.000 10.0 3 +5Q7 sp3_sp3_3 H9 C C1 C3 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -152,42 +182,56 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -5Q7 chir_1 C1 C3 C C2 both +5Q7 chir_1 C1 C3 C C2 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5Q7 plan-1 C3 0.020 -5Q7 plan-1 C4 0.020 -5Q7 plan-1 C5 0.020 -5Q7 plan-1 C6 0.020 -5Q7 plan-1 C7 0.020 -5Q7 plan-1 N 0.020 -5Q7 plan-1 N2 0.020 -5Q7 plan-1 O 0.020 -5Q7 plan-2 C7 0.020 -5Q7 plan-2 H1 0.020 -5Q7 plan-2 H2 0.020 -5Q7 plan-2 N2 0.020 +5Q7 plan-1 C3 0.020 +5Q7 plan-1 C4 0.020 +5Q7 plan-1 C5 0.020 +5Q7 plan-1 C6 0.020 +5Q7 plan-1 C7 0.020 +5Q7 plan-1 N 0.020 +5Q7 plan-1 N2 0.020 +5Q7 plan-1 O 0.020 +5Q7 plan-2 C7 0.020 +5Q7 plan-2 H1 0.020 +5Q7 plan-2 H2 0.020 +5Q7 plan-2 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5Q7 ring-1 C4 YES +5Q7 ring-1 C5 YES +5Q7 ring-1 C7 YES +5Q7 ring-1 N YES +5Q7 ring-1 O YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5Q7 InChI InChI 1.03 InChI=1S/C8H11N3O/c1-5(2)3-7-11-6(4-9)8(10)12-7/h5H,3,10H2,1-2H3 -5Q7 InChIKey InChI 1.03 SLPCJMOIVJSWSS-UHFFFAOYSA-N -5Q7 SMILES_CANONICAL CACTVS 3.385 CC(C)Cc1oc(N)c(n1)C#N -5Q7 SMILES CACTVS 3.385 CC(C)Cc1oc(N)c(n1)C#N -5Q7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 CC(C)Cc1nc(c(o1)N)C#N -5Q7 SMILES "OpenEye OEToolkits" 2.0.4 CC(C)Cc1nc(c(o1)N)C#N +5Q7 InChI InChI 1.03 "InChI=1S/C8H11N3O/c1-5(2)3-7-11-6(4-9)8(10)12-7/h5H,3,10H2,1-2H3" +5Q7 InChIKey InChI 1.03 SLPCJMOIVJSWSS-UHFFFAOYSA-N +5Q7 SMILES_CANONICAL CACTVS 3.385 "CC(C)Cc1oc(N)c(n1)C#N" +5Q7 SMILES CACTVS 3.385 "CC(C)Cc1oc(N)c(n1)C#N" +5Q7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(C)Cc1nc(c(o1)N)C#N" +5Q7 SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)Cc1nc(c(o1)N)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5Q7 acedrg 243 "dictionary generator" -5Q7 acedrg_database 11 "data source" -5Q7 rdkit 2017.03.2 "Chemoinformatics tool" -5Q7 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5Q7 acedrg 326 "dictionary generator" +5Q7 acedrg_database 12 "data source" +5Q7 rdkit 2023.03.3 "Chemoinformatics tool" +5Q7 servalcat 0.4.120 'optimization tool' diff --git a/5/5Q8.cif b/5/5Q8.cif index 8bf1cf1b7..a996ffa92 100644 --- a/5/5Q8.cif +++ b/5/5Q8.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,78 +7,109 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5Q8 5Q8 5-azanyl-2-(phenylmethyl)-1,3-oxazole-4-carbonitrile NON-POLYMER 24 15 . -# +5Q8 5Q8 "5-azanyl-2-(phenylmethyl)-1,3-oxazole-4-carbonitrile" NON-POLYMER 24 15 . + data_comp_5Q8 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5Q8 N1 N NSP 0 -31.418 5.780 -8.128 -5Q8 C4 C CR16 0 -22.806 4.691 -8.408 -5Q8 C5 C CR16 0 -22.977 3.407 -8.882 -5Q8 C6 C CR16 0 -24.136 2.702 -8.582 -5Q8 C7 C CR5 0 -27.610 3.101 -8.118 -5Q8 C8 C CR5 0 -29.431 4.209 -8.531 -5Q8 C10 C CR5 0 -29.068 3.521 -9.695 -5Q8 C9 C CSP 0 -30.540 5.061 -8.310 -5Q8 N N NRD5 0 -28.477 3.913 -7.559 -5Q8 N2 N NH2 0 -29.619 3.450 -10.903 -5Q8 O O O2 0 -27.923 2.832 -9.417 -5Q8 C C CH2 0 -26.401 2.505 -7.477 -5Q8 C1 C CR6 0 -25.136 3.271 -7.805 -5Q8 C3 C CR16 0 -23.791 5.271 -7.634 -5Q8 C2 C CR16 0 -24.949 4.563 -7.335 -5Q8 H1 H H 0 -22.019 5.170 -8.611 -5Q8 H2 H H 0 -22.306 3.007 -9.412 -5Q8 H3 H H 0 -24.245 1.824 -8.912 -5Q8 H4 H H 0 -30.374 3.907 -11.080 -5Q8 H5 H H 0 -29.235 2.944 -11.542 -5Q8 H6 H H 0 -26.307 1.580 -7.779 -5Q8 H7 H H 0 -26.529 2.498 -6.507 -5Q8 H8 H H 0 -23.678 6.149 -7.307 -5Q8 H9 H H 0 -25.618 4.966 -6.806 +5Q8 N1 N1 N NSP 0 4.487 1.557 2.186 +5Q8 C4 C1 C CR16 0 -3.714 -0.319 0.575 +5Q8 C5 C2 C CR16 0 -3.178 0.937 0.736 +5Q8 C6 C3 C CR16 0 -2.022 1.291 0.058 +5Q8 C7 C4 C CR5 0 1.117 0.480 -0.766 +5Q8 C8 C5 C CR5 0 2.824 0.570 0.517 +5Q8 C10 C6 C CR5 0 2.829 -0.676 -0.061 +5Q8 C9 C7 C CSP 0 3.744 1.116 1.440 +5Q8 N N2 N N20 0 1.735 1.262 0.048 +5Q8 N2 N3 N NH2 0 3.601 -1.754 -0.003 +5Q8 O O1 O O 0 1.732 -0.728 -0.883 +5Q8 C C8 C CH2 0 -0.125 0.785 -1.527 +5Q8 C1 C9 C CR6 0 -1.390 0.396 -0.788 +5Q8 C3 C10 C CR16 0 -3.098 -1.221 -0.260 +5Q8 C2 C11 C CR16 0 -1.942 -0.865 -0.936 +5Q8 H1 H1 H H 0 -4.501 -0.561 1.037 +5Q8 H2 H2 H H 0 -3.598 1.559 1.308 +5Q8 H3 H3 H H 0 -1.661 2.156 0.174 +5Q8 H4 H4 H H 0 3.399 -2.459 -0.479 +5Q8 H5 H5 H H 0 4.308 -1.752 0.512 +5Q8 H6 H6 H H 0 -0.073 0.289 -2.416 +5Q8 H7 H7 H H 0 -0.129 1.784 -1.727 +5Q8 H8 H8 H H 0 -3.462 -2.084 -0.373 +5Q8 H9 H9 H H 0 -1.525 -1.490 -1.508 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5Q8 N1 N(CC[5a]) +5Q8 C4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +5Q8 C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +5Q8 C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +5Q8 C7 C[5a](N[5a]C[5a])(O[5a]C[5a])(CC[6a]HH){1|C<2>,1|N<3>} +5Q8 C8 C[5a](C[5a]O[5a]N)(N[5a]C[5a])(CN){1|C<4>} +5Q8 C10 C[5a](C[5a]N[5a]C)(O[5a]C[5a])(NHH){1|C<4>} +5Q8 C9 C(C[5a]C[5a]N[5a])(N) +5Q8 N N[5a](C[5a]C[5a]C)(C[5a]O[5a]C){1|N<3>} +5Q8 N2 N(C[5a]C[5a]O[5a])(H)2 +5Q8 O O[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|C<2>} +5Q8 C C(C[5a]N[5a]O[5a])(C[6a]C[6a]2)(H)2 +5Q8 C1 C[6a](C[6a]C[6a]H)2(CC[5a]HH){1|C<3>,2|H<1>} +5Q8 C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +5Q8 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +5Q8 H1 H(C[6a]C[6a]2) +5Q8 H2 H(C[6a]C[6a]2) +5Q8 H3 H(C[6a]C[6a]2) +5Q8 H4 H(NC[5a]H) +5Q8 H5 H(NC[5a]H) +5Q8 H6 H(CC[5a]C[6a]H) +5Q8 H7 H(CC[5a]C[6a]H) +5Q8 H8 H(C[6a]C[6a]2) +5Q8 H9 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5Q8 C10 N2 SINGLE n 1.330 0.0100 1.330 0.0100 -5Q8 C10 O SINGLE y 1.366 0.0113 1.366 0.0113 -5Q8 C8 C10 DOUBLE y 1.404 0.0200 1.404 0.0200 -5Q8 C7 O SINGLE y 1.363 0.0100 1.363 0.0100 -5Q8 C4 C5 DOUBLE y 1.374 0.0127 1.374 0.0127 -5Q8 C4 C3 SINGLE y 1.376 0.0124 1.376 0.0124 -5Q8 C5 C6 SINGLE y 1.386 0.0100 1.386 0.0100 -5Q8 C3 C2 DOUBLE y 1.386 0.0100 1.386 0.0100 -5Q8 C8 C9 SINGLE n 1.416 0.0100 1.416 0.0100 -5Q8 C8 N SINGLE y 1.395 0.0199 1.395 0.0199 -5Q8 C6 C1 DOUBLE y 1.384 0.0100 1.384 0.0100 -5Q8 C7 C SINGLE n 1.493 0.0100 1.493 0.0100 -5Q8 C7 N DOUBLE y 1.308 0.0200 1.308 0.0200 -5Q8 C1 C2 SINGLE y 1.384 0.0100 1.384 0.0100 -5Q8 C C1 SINGLE n 1.514 0.0100 1.514 0.0100 -5Q8 N1 C9 TRIPLE n 1.149 0.0200 1.149 0.0200 -5Q8 C4 H1 SINGLE n 1.082 0.0130 0.944 0.0161 -5Q8 C5 H2 SINGLE n 1.082 0.0130 0.944 0.0175 -5Q8 C6 H3 SINGLE n 1.082 0.0130 0.944 0.0174 -5Q8 N2 H4 SINGLE n 1.016 0.0100 0.900 0.0200 -5Q8 N2 H5 SINGLE n 1.016 0.0100 0.900 0.0200 -5Q8 C H6 SINGLE n 1.089 0.0100 0.978 0.0138 -5Q8 C H7 SINGLE n 1.089 0.0100 0.978 0.0138 -5Q8 C3 H8 SINGLE n 1.082 0.0130 0.944 0.0175 -5Q8 C2 H9 SINGLE n 1.082 0.0130 0.944 0.0174 +5Q8 C10 N2 SINGLE n 1.327 0.0100 1.327 0.0100 +5Q8 C10 O SINGLE y 1.373 0.0136 1.373 0.0136 +5Q8 C8 C10 DOUBLE y 1.374 0.0100 1.374 0.0100 +5Q8 C7 O SINGLE y 1.360 0.0100 1.360 0.0100 +5Q8 C4 C5 DOUBLE y 1.375 0.0155 1.375 0.0155 +5Q8 C4 C3 SINGLE y 1.376 0.0151 1.376 0.0151 +5Q8 C5 C6 SINGLE y 1.386 0.0131 1.386 0.0131 +5Q8 C3 C2 DOUBLE y 1.386 0.0131 1.386 0.0131 +5Q8 C8 C9 SINGLE n 1.413 0.0100 1.413 0.0100 +5Q8 C8 N SINGLE y 1.372 0.0200 1.372 0.0200 +5Q8 C6 C1 DOUBLE y 1.384 0.0100 1.384 0.0100 +5Q8 C7 C SINGLE n 1.488 0.0100 1.488 0.0100 +5Q8 C7 N DOUBLE y 1.286 0.0100 1.286 0.0100 +5Q8 C1 C2 SINGLE y 1.384 0.0100 1.384 0.0100 +5Q8 C C1 SINGLE n 1.514 0.0100 1.514 0.0100 +5Q8 N1 C9 TRIPLE n 1.141 0.0100 1.141 0.0100 +5Q8 C4 H1 SINGLE n 1.085 0.0150 0.944 0.0170 +5Q8 C5 H2 SINGLE n 1.085 0.0150 0.944 0.0180 +5Q8 C6 H3 SINGLE n 1.085 0.0150 0.944 0.0143 +5Q8 N2 H4 SINGLE n 1.013 0.0120 0.874 0.0200 +5Q8 N2 H5 SINGLE n 1.013 0.0120 0.874 0.0200 +5Q8 C H6 SINGLE n 1.092 0.0100 1.018 0.0200 +5Q8 C H7 SINGLE n 1.092 0.0100 1.018 0.0200 +5Q8 C3 H8 SINGLE n 1.085 0.0150 0.944 0.0180 +5Q8 C2 H9 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -87,45 +117,46 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5Q8 C5 C4 C3 119.888 1.50 -5Q8 C5 C4 H1 120.056 1.50 -5Q8 C3 C4 H1 120.056 1.50 -5Q8 C4 C5 C6 120.170 1.50 -5Q8 C4 C5 H2 119.960 1.50 -5Q8 C6 C5 H2 119.870 1.50 -5Q8 C5 C6 C1 120.810 1.50 -5Q8 C5 C6 H3 119.665 1.50 -5Q8 C1 C6 H3 119.525 1.50 -5Q8 O C7 C 121.144 1.50 -5Q8 O C7 N 111.679 1.50 -5Q8 C C7 N 127.176 3.00 -5Q8 C10 C8 C9 128.601 2.48 -5Q8 C10 C8 N 107.861 2.56 -5Q8 C9 C8 N 123.538 1.50 -5Q8 N2 C10 O 120.216 1.50 -5Q8 N2 C10 C8 132.112 2.73 -5Q8 O C10 C8 107.672 1.50 -5Q8 C8 C9 N1 178.257 1.50 -5Q8 C8 N C7 106.233 1.65 -5Q8 C10 N2 H4 119.881 1.50 -5Q8 C10 N2 H5 119.881 1.50 -5Q8 H4 N2 H5 120.238 1.50 -5Q8 C10 O C7 106.554 1.75 -5Q8 C7 C C1 111.894 2.22 -5Q8 C7 C H6 108.233 2.01 -5Q8 C7 C H7 108.233 2.01 -5Q8 C1 C H6 108.789 1.50 -5Q8 C1 C H7 108.789 1.50 -5Q8 H6 C H7 107.867 1.50 -5Q8 C6 C1 C2 118.152 1.50 -5Q8 C6 C1 C 120.924 1.50 -5Q8 C2 C1 C 120.924 1.50 -5Q8 C4 C3 C2 120.170 1.50 -5Q8 C4 C3 H8 119.960 1.50 -5Q8 C2 C3 H8 119.870 1.50 -5Q8 C3 C2 C1 120.810 1.50 -5Q8 C3 C2 H9 119.665 1.50 -5Q8 C1 C2 H9 119.525 1.50 +5Q8 C5 C4 C3 119.858 1.50 +5Q8 C5 C4 H1 120.071 1.50 +5Q8 C3 C4 H1 120.071 1.50 +5Q8 C4 C5 C6 120.166 1.50 +5Q8 C4 C5 H2 119.972 1.50 +5Q8 C6 C5 H2 119.862 1.50 +5Q8 C5 C6 C1 120.833 1.50 +5Q8 C5 C6 H3 119.653 1.50 +5Q8 C1 C6 H3 119.514 1.50 +5Q8 O C7 C 121.045 1.50 +5Q8 O C7 N 111.986 1.50 +5Q8 C C7 N 126.969 3.00 +5Q8 C10 C8 C9 128.516 1.50 +5Q8 C10 C8 N 108.504 1.50 +5Q8 C9 C8 N 122.980 1.50 +5Q8 N2 C10 O 117.188 1.50 +5Q8 N2 C10 C8 135.964 1.50 +5Q8 O C10 C8 106.849 1.50 +5Q8 C8 C9 N1 180.000 3.00 +5Q8 C8 N C7 105.663 3.00 +5Q8 C10 N2 H4 119.661 1.53 +5Q8 C10 N2 H5 119.661 1.53 +5Q8 H4 N2 H5 120.677 1.52 +5Q8 C10 O C7 106.999 3.00 +5Q8 C7 C C1 112.840 2.26 +5Q8 C7 C H6 107.021 3.00 +5Q8 C7 C H7 107.021 3.00 +5Q8 C1 C H6 109.163 2.24 +5Q8 C1 C H7 109.163 2.24 +5Q8 H6 C H7 107.738 1.50 +5Q8 C6 C1 C2 118.146 1.50 +5Q8 C6 C1 C 120.927 1.50 +5Q8 C2 C1 C 120.927 1.50 +5Q8 C4 C3 C2 120.166 1.50 +5Q8 C4 C3 H8 119.972 1.50 +5Q8 C2 C3 H8 119.862 1.50 +5Q8 C3 C2 C1 120.833 1.50 +5Q8 C3 C2 H9 119.653 1.50 +5Q8 C1 C2 H9 119.514 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -136,68 +167,87 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5Q8 sp2_sp3_8 C6 C1 C C7 -90.000 10.0 6 -5Q8 const_25 C C1 C2 C3 180.000 10.0 2 -5Q8 const_27 C1 C2 C3 C4 0.000 10.0 2 -5Q8 const_31 C2 C3 C4 C5 0.000 10.0 2 -5Q8 const_11 C3 C4 C5 C6 0.000 10.0 2 -5Q8 const_15 C4 C5 C6 C1 0.000 10.0 2 -5Q8 const_21 C C1 C6 C5 180.000 10.0 2 -5Q8 const_sp2_sp2_2 C C7 O C10 180.000 5.0 2 -5Q8 sp2_sp3_2 O C7 C C1 -90.000 10.0 6 -5Q8 const_36 C C7 N C8 180.000 10.0 2 -5Q8 const_sp2_sp2_8 N2 C10 C8 C9 0.000 5.0 2 -5Q8 other_tor_1 N1 C9 C8 C10 90.000 10.0 1 -5Q8 const_10 C9 C8 N C7 180.000 10.0 2 -5Q8 const_sp2_sp2_4 N2 C10 O C7 180.000 5.0 2 -5Q8 sp2_sp2_3 O C10 N2 H4 0.000 5.0 2 +5Q8 sp2_sp3_1 C6 C1 C C7 -90.000 20.0 6 +5Q8 const_0 C C1 C2 C3 180.000 0.0 1 +5Q8 const_1 C1 C2 C3 C4 0.000 0.0 1 +5Q8 const_2 C2 C3 C4 C5 0.000 0.0 1 +5Q8 const_3 C3 C4 C5 C6 0.000 0.0 1 +5Q8 const_4 C4 C5 C6 C1 0.000 0.0 1 +5Q8 const_5 C C1 C6 C5 180.000 0.0 1 +5Q8 const_6 C C7 O C10 180.000 0.0 1 +5Q8 sp2_sp3_2 O C7 C C1 -90.000 20.0 6 +5Q8 const_7 C C7 N C8 180.000 0.0 1 +5Q8 const_8 N2 C10 C8 C9 0.000 0.0 1 +5Q8 const_9 C9 C8 N C7 180.000 0.0 1 +5Q8 const_10 N2 C10 O C7 180.000 0.0 1 +5Q8 sp2_sp2_1 O C10 N2 H4 0.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5Q8 plan-1 C 0.020 -5Q8 plan-1 C10 0.020 -5Q8 plan-1 C7 0.020 -5Q8 plan-1 C8 0.020 -5Q8 plan-1 C9 0.020 -5Q8 plan-1 N 0.020 -5Q8 plan-1 N2 0.020 -5Q8 plan-1 O 0.020 -5Q8 plan-2 C 0.020 -5Q8 plan-2 C1 0.020 -5Q8 plan-2 C2 0.020 -5Q8 plan-2 C3 0.020 -5Q8 plan-2 C4 0.020 -5Q8 plan-2 C5 0.020 -5Q8 plan-2 C6 0.020 -5Q8 plan-2 H1 0.020 -5Q8 plan-2 H2 0.020 -5Q8 plan-2 H3 0.020 -5Q8 plan-2 H8 0.020 -5Q8 plan-2 H9 0.020 -5Q8 plan-3 C10 0.020 -5Q8 plan-3 H4 0.020 -5Q8 plan-3 H5 0.020 -5Q8 plan-3 N2 0.020 +5Q8 plan-1 C 0.020 +5Q8 plan-1 C10 0.020 +5Q8 plan-1 C7 0.020 +5Q8 plan-1 C8 0.020 +5Q8 plan-1 C9 0.020 +5Q8 plan-1 N 0.020 +5Q8 plan-1 N2 0.020 +5Q8 plan-1 O 0.020 +5Q8 plan-2 C 0.020 +5Q8 plan-2 C1 0.020 +5Q8 plan-2 C2 0.020 +5Q8 plan-2 C3 0.020 +5Q8 plan-2 C4 0.020 +5Q8 plan-2 C5 0.020 +5Q8 plan-2 C6 0.020 +5Q8 plan-2 H1 0.020 +5Q8 plan-2 H2 0.020 +5Q8 plan-2 H3 0.020 +5Q8 plan-2 H8 0.020 +5Q8 plan-2 H9 0.020 +5Q8 plan-3 C10 0.020 +5Q8 plan-3 H4 0.020 +5Q8 plan-3 H5 0.020 +5Q8 plan-3 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5Q8 ring-1 C7 YES +5Q8 ring-1 C8 YES +5Q8 ring-1 C10 YES +5Q8 ring-1 N YES +5Q8 ring-1 O YES +5Q8 ring-2 C4 YES +5Q8 ring-2 C5 YES +5Q8 ring-2 C6 YES +5Q8 ring-2 C1 YES +5Q8 ring-2 C3 YES +5Q8 ring-2 C2 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5Q8 InChI InChI 1.03 InChI=1S/C11H9N3O/c12-7-9-11(13)15-10(14-9)6-8-4-2-1-3-5-8/h1-5H,6,13H2 -5Q8 InChIKey InChI 1.03 DCUCOAMWPAFMQZ-UHFFFAOYSA-N -5Q8 SMILES_CANONICAL CACTVS 3.385 Nc1oc(Cc2ccccc2)nc1C#N -5Q8 SMILES CACTVS 3.385 Nc1oc(Cc2ccccc2)nc1C#N -5Q8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 c1ccc(cc1)Cc2nc(c(o2)N)C#N -5Q8 SMILES "OpenEye OEToolkits" 2.0.4 c1ccc(cc1)Cc2nc(c(o2)N)C#N +5Q8 InChI InChI 1.03 "InChI=1S/C11H9N3O/c12-7-9-11(13)15-10(14-9)6-8-4-2-1-3-5-8/h1-5H,6,13H2" +5Q8 InChIKey InChI 1.03 DCUCOAMWPAFMQZ-UHFFFAOYSA-N +5Q8 SMILES_CANONICAL CACTVS 3.385 "Nc1oc(Cc2ccccc2)nc1C#N" +5Q8 SMILES CACTVS 3.385 "Nc1oc(Cc2ccccc2)nc1C#N" +5Q8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)Cc2nc(c(o2)N)C#N" +5Q8 SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)Cc2nc(c(o2)N)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5Q8 acedrg 243 "dictionary generator" -5Q8 acedrg_database 11 "data source" -5Q8 rdkit 2017.03.2 "Chemoinformatics tool" -5Q8 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5Q8 acedrg 326 "dictionary generator" +5Q8 acedrg_database 12 "data source" +5Q8 rdkit 2023.03.3 "Chemoinformatics tool" +5Q8 servalcat 0.4.120 'optimization tool' diff --git a/5/5QE.cif b/5/5QE.cif index 9011f75b0..5dd774dc5 100644 --- a/5/5QE.cif +++ b/5/5QE.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,170 +7,246 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5QE 5QE ~{N}-[4-[2-[[5-cyano-8-[(2~{S},6~{R})-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]ethanamide NON-POLYMER 69 35 . -# +5QE 5QE "~{N}-[4-[2-[[5-cyano-8-[(2~{S},6~{R})-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]ethanamide" NON-POLYMER 69 35 . + data_comp_5QE -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5QE O30 O O 0 18.975 17.673 3.159 -5QE C28 C C 0 19.323 18.029 4.280 -5QE C20 C CH3 0 20.219 19.217 4.487 -5QE N27 N NH1 0 18.939 17.392 5.412 -5QE C14 C CR6 0 17.711 16.739 5.670 -5QE C15 C CR16 0 17.673 15.357 5.812 -5QE C16 C CR16 0 16.469 14.719 6.064 -5QE C13 C CR16 0 16.532 17.466 5.784 -5QE C12 C CR16 0 15.336 16.811 6.037 -5QE C11 C CR6 0 15.282 15.430 6.182 -5QE C10 C CH2 0 13.971 14.724 6.457 -5QE C9 C CH2 0 13.607 14.624 7.930 -5QE S8 S S2 0 11.899 15.113 8.284 -5QE C7 C CR6 0 11.385 16.780 7.965 -5QE N6 N NRD6 0 11.265 17.103 6.678 -5QE C5 C CR6 0 10.881 18.344 6.322 -5QE C4 C CR66 0 10.601 19.337 7.295 -5QE C3 C CR66 0 10.716 19.014 8.657 -5QE C6 C CH2 0 10.432 20.033 9.739 -5QE C30 C CT 0 9.844 21.351 9.236 -5QE C26 C CH3 0 8.322 21.298 9.175 -5QE C25 C CH3 0 10.286 22.507 10.123 -5QE O8 O O2 0 10.363 21.696 7.919 -5QE C8 C CH2 0 10.171 20.723 6.884 -5QE C2 C CR6 0 11.122 17.713 8.999 -5QE C1 C CSP 0 11.273 17.305 10.373 -5QE N1 N NSP 0 11.501 16.983 11.455 -5QE N17 N NT 0 10.780 18.591 4.962 -5QE C18 C CH2 0 9.837 17.839 4.126 -5QE C19 C CH1 0 10.540 16.683 3.442 -5QE C17 C CH3 0 9.667 15.945 2.456 -5QE O20 O O2 0 11.665 17.189 2.708 -5QE C21 C CH1 0 12.627 17.885 3.516 -5QE C24 C CH3 0 13.755 18.297 2.600 -5QE C22 C CH2 0 11.943 19.054 4.197 -5QE H1 H H 0 21.067 18.924 4.859 -5QE H2 H H 0 19.797 19.841 5.099 -5QE H3 H H 0 20.376 19.658 3.636 -5QE H4 H H 0 19.520 17.373 6.066 -5QE H5 H H 0 18.467 14.856 5.736 -5QE H6 H H 0 16.456 13.780 6.159 -5QE H7 H H 0 16.547 18.403 5.690 -5QE H8 H H 0 14.543 17.315 6.113 -5QE H9 H H 0 14.021 13.818 6.086 -5QE H10 H H 0 13.256 15.200 5.984 -5QE H11 H H 0 14.214 15.194 8.451 -5QE H12 H H 0 13.740 13.698 8.225 -5QE H13 H H 0 11.269 20.220 10.219 -5QE H14 H H 0 9.805 19.641 10.387 -5QE H15 H H 0 8.040 20.443 8.812 -5QE H16 H H 0 7.994 22.013 8.606 -5QE H17 H H 0 7.956 21.404 10.068 -5QE H18 H H 0 10.090 22.299 11.051 -5QE H19 H H 0 9.811 23.314 9.867 -5QE H20 H H 0 11.241 22.650 10.020 -5QE H21 H H 0 9.228 20.705 6.626 -5QE H22 H H 0 10.686 21.000 6.100 -5QE H23 H H 0 9.103 17.495 4.679 -5QE H24 H H 0 9.454 18.435 3.447 -5QE H25 H H 0 10.861 16.048 4.130 -5QE H26 H H 0 8.945 15.501 2.930 -5QE H27 H H 0 10.198 15.284 1.983 -5QE H28 H H 0 9.295 16.575 1.818 -5QE H29 H H 0 12.977 17.269 4.206 -5QE H30 H H 0 14.327 18.935 3.056 -5QE H31 H H 0 13.389 18.706 1.799 -5QE H32 H H 0 14.275 17.515 2.354 -5QE H33 H H 0 12.579 19.502 4.795 -5QE H34 H H 0 11.653 19.701 3.519 +5QE O30 O1 O O 0 7.871 -1.995 2.561 +5QE C28 C1 C C 0 7.552 -2.388 1.444 +5QE C20 C2 C CH3 0 8.559 -3.082 0.563 +5QE N27 N1 N NH1 0 6.310 -2.228 0.902 +5QE C14 C3 C CR6 0 5.086 -1.739 1.445 +5QE C15 C4 C CR16 0 4.923 -1.229 2.730 +5QE C16 C5 C CR16 0 3.684 -0.787 3.162 +5QE C13 C6 C CR16 0 3.972 -1.786 0.613 +5QE C12 C7 C CR16 0 2.739 -1.340 1.057 +5QE C11 C8 C CR6 0 2.570 -0.813 2.332 +5QE C10 C9 C CH2 0 1.210 -0.358 2.821 +5QE C9 C10 C CH2 0 0.955 1.116 3.096 +5QE S8 S1 S S2 0 1.183 2.315 1.756 +5QE C7 C11 C CR6 0 -0.105 2.037 0.585 +5QE N6 N2 N N20 0 -0.904 0.974 0.664 +5QE C5 C12 C CR6 0 -1.860 0.721 -0.251 +5QE C4 C13 C CR66 0 -2.118 1.704 -1.285 +5QE C3 C14 C CR66 0 -1.282 2.827 -1.371 +5QE C6 C15 C CH2 0 -1.488 3.865 -2.452 +5QE C30 C16 C CT 0 -1.941 3.295 -3.811 +5QE C26 C17 C CH3 0 -0.754 2.919 -4.696 +5QE C25 C18 C CH3 0 -2.899 4.232 -4.548 +5QE O8 O2 O O2 0 -2.661 2.060 -3.679 +5QE C8 C19 C CH2 0 -3.134 1.636 -2.395 +5QE C2 C20 C CR6 0 -0.276 3.003 -0.409 +5QE C1 C21 C CSP 0 0.596 4.146 -0.426 +5QE N1 N3 N NSP 0 1.286 5.055 -0.440 +5QE N17 N4 N NH0 0 -2.615 -0.470 0.016 +5QE C18 C22 C CH2 0 -4.062 -0.661 -0.177 +5QE C19 C23 C CH1 0 -4.748 -1.363 0.982 +5QE C17 C24 C CH3 0 -6.134 -1.869 0.660 +5QE O20 O3 O O2 0 -4.000 -2.527 1.402 +5QE C21 C25 C CH1 0 -2.602 -2.288 1.675 +5QE C24 C26 C CH3 0 -2.033 -3.607 2.138 +5QE C22 C27 C CH2 0 -1.950 -1.718 0.430 +5QE H1 H1 H H 0 9.415 -3.121 1.015 +5QE H2 H2 H H 0 8.656 -2.594 -0.268 +5QE H3 H3 H H 0 8.256 -3.983 0.373 +5QE H4 H4 H H 0 6.254 -2.460 0.051 +5QE H5 H5 H H 0 5.656 -1.184 3.313 +5QE H6 H6 H H 0 3.599 -0.444 4.037 +5QE H7 H7 H H 0 4.054 -2.128 -0.260 +5QE H8 H8 H H 0 1.999 -1.385 0.473 +5QE H9 H9 H H 0 1.025 -0.842 3.654 +5QE H10 H10 H H 0 0.539 -0.659 2.174 +5QE H11 H11 H H 0 1.527 1.389 3.845 +5QE H12 H12 H H 0 0.038 1.209 3.431 +5QE H13 H13 H H 0 -2.154 4.508 -2.136 +5QE H14 H14 H H 0 -0.659 4.359 -2.597 +5QE H15 H15 H H 0 -0.248 3.719 -4.926 +5QE H16 H16 H H 0 -1.074 2.495 -5.512 +5QE H17 H17 H H 0 -0.176 2.298 -4.221 +5QE H18 H18 H H 0 -3.205 3.809 -5.370 +5QE H19 H19 H H 0 -2.446 5.066 -4.762 +5QE H20 H20 H H 0 -3.669 4.420 -3.983 +5QE H21 H21 H H 0 -3.915 2.175 -2.150 +5QE H22 H22 H H 0 -3.438 0.712 -2.488 +5QE H23 H23 H H 0 -4.486 0.216 -0.294 +5QE H24 H24 H H 0 -4.208 -1.174 -1.006 +5QE H25 H25 H H 0 -4.810 -0.730 1.735 +5QE H26 H26 H H 0 -6.699 -1.128 0.381 +5QE H27 H27 H H 0 -6.512 -2.283 1.453 +5QE H28 H28 H H 0 -6.084 -2.526 -0.055 +5QE H29 H29 H H 0 -2.518 -1.632 2.406 +5QE H30 H30 H H 0 -1.092 -3.500 2.357 +5QE H31 H31 H H 0 -2.129 -4.273 1.435 +5QE H32 H32 H H 0 -2.517 -3.901 2.928 +5QE H33 H33 H H 0 -2.006 -2.376 -0.301 +5QE H34 H34 H H 0 -0.998 -1.552 0.608 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5QE O30 O(CCN) +5QE C28 C(NC[6a]H)(CH3)(O) +5QE C20 C(CNO)(H)3 +5QE N27 N(C[6a]C[6a]2)(CCO)(H) +5QE C14 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +5QE C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +5QE C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +5QE C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +5QE C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +5QE C11 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +5QE C10 C(C[6a]C[6a]2)(CHHS)(H)2 +5QE C9 C(CC[6a]HH)(SC[6a])(H)2 +5QE S8 S(C[6a]C[6a]N[6a])(CCHH) +5QE C7 C[6a](C[6a]C[6,6a]C)(N[6a]C[6a])(SC){1|C<3>,1|C<4>,1|N<3>} +5QE N6 N[6a](C[6a]C[6,6a]N[6])(C[6a]C[6a]S){1|C<2>,1|C<3>,3|C<4>} +5QE C5 C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a])(N[6]C[6]2){1|C<3>,1|O<2>,1|S<2>,3|C<4>,6|H<1>} +5QE C4 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]N[6a]N[6])(C[6]O[6]HH){1|C<2>,1|C<3>,2|H<1>,3|C<4>} +5QE C3 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]C)(C[6]C[6]HH){1|N<2>,1|N<3>,1|O<2>,1|S<2>,2|C<4>,2|H<1>} +5QE C6 C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CC)(H)2{1|C<2>,1|C<4>,2|C<3>} +5QE C30 C[6](C[6]C[6,6a]HH)(O[6]C[6])(CH3)2{2|C<3>,2|H<1>} +5QE C26 C(C[6]C[6]O[6]C)(H)3 +5QE C25 C(C[6]C[6]O[6]C)(H)3 +5QE O8 O[6](C[6]C[6,6a]HH)(C[6]C[6]CC){2|C<3>,2|H<1>} +5QE C8 C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{1|C<3>,1|N<2>,1|N<3>,3|C<4>} +5QE C2 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]N[6a]S)(CN){1|C<3>,2|C<4>,2|H<1>} +5QE C1 C(C[6a]C[6,6a]C[6a])(N) +5QE N1 N(CC[6a]) +5QE N17 N[6](C[6a]C[6,6a]N[6a])(C[6]C[6]HH)2{1|O<2>,2|C<3>,2|H<1>,3|C<4>} +5QE C18 C[6](N[6]C[6a]C[6])(C[6]O[6]CH)(H)2{1|C<3>,1|C<4>,1|N<2>,2|H<1>} +5QE C19 C[6](C[6]N[6]HH)(O[6]C[6])(CH3)(H){1|C<3>,1|H<1>,2|C<4>} +5QE C17 C(C[6]C[6]O[6]H)(H)3 +5QE O20 O[6](C[6]C[6]CH)2{1|N<3>,4|H<1>} +5QE C21 C[6](C[6]N[6]HH)(O[6]C[6])(CH3)(H){1|C<3>,1|H<1>,2|C<4>} +5QE C24 C(C[6]C[6]O[6]H)(H)3 +5QE C22 C[6](N[6]C[6a]C[6])(C[6]O[6]CH)(H)2{1|C<3>,1|C<4>,1|N<2>,2|H<1>} +5QE H1 H(CCHH) +5QE H2 H(CCHH) +5QE H3 H(CCHH) +5QE H4 H(NC[6a]C) +5QE H5 H(C[6a]C[6a]2) +5QE H6 H(C[6a]C[6a]2) +5QE H7 H(C[6a]C[6a]2) +5QE H8 H(C[6a]C[6a]2) +5QE H9 H(CC[6a]CH) +5QE H10 H(CC[6a]CH) +5QE H11 H(CCHS) +5QE H12 H(CCHS) +5QE H13 H(C[6]C[6,6a]C[6]H) +5QE H14 H(C[6]C[6,6a]C[6]H) +5QE H15 H(CC[6]HH) +5QE H16 H(CC[6]HH) +5QE H17 H(CC[6]HH) +5QE H18 H(CC[6]HH) +5QE H19 H(CC[6]HH) +5QE H20 H(CC[6]HH) +5QE H21 H(C[6]C[6,6a]O[6]H) +5QE H22 H(C[6]C[6,6a]O[6]H) +5QE H23 H(C[6]C[6]N[6]H) +5QE H24 H(C[6]C[6]N[6]H) +5QE H25 H(C[6]C[6]O[6]C) +5QE H26 H(CC[6]HH) +5QE H27 H(CC[6]HH) +5QE H28 H(CC[6]HH) +5QE H29 H(C[6]C[6]O[6]C) +5QE H30 H(CC[6]HH) +5QE H31 H(CC[6]HH) +5QE H32 H(CC[6]HH) +5QE H33 H(C[6]C[6]N[6]H) +5QE H34 H(C[6]C[6]N[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5QE C28 C20 SINGLE n 1.501 0.0141 1.501 0.0141 -5QE O30 C28 DOUBLE n 1.226 0.0169 1.226 0.0169 -5QE C19 C17 SINGLE n 1.510 0.0100 1.510 0.0100 -5QE C28 N27 SINGLE n 1.353 0.0110 1.353 0.0110 -5QE C19 O20 SINGLE n 1.434 0.0100 1.434 0.0100 -5QE O20 C21 SINGLE n 1.434 0.0100 1.434 0.0100 -5QE C21 C24 SINGLE n 1.510 0.0100 1.510 0.0100 -5QE C18 C19 SINGLE n 1.514 0.0100 1.514 0.0100 -5QE C21 C22 SINGLE n 1.514 0.0100 1.514 0.0100 -5QE N27 C14 SINGLE n 1.414 0.0100 1.414 0.0100 -5QE C14 C13 DOUBLE y 1.386 0.0100 1.386 0.0100 -5QE C13 C12 SINGLE y 1.383 0.0100 1.383 0.0100 -5QE N17 C18 SINGLE n 1.464 0.0100 1.464 0.0100 -5QE C14 C15 SINGLE y 1.386 0.0100 1.386 0.0100 -5QE N17 C22 SINGLE n 1.464 0.0100 1.464 0.0100 -5QE C12 C11 DOUBLE y 1.385 0.0110 1.385 0.0110 -5QE C5 N17 SINGLE n 1.377 0.0197 1.377 0.0197 -5QE C15 C16 DOUBLE y 1.383 0.0100 1.383 0.0100 -5QE C16 C11 SINGLE y 1.385 0.0110 1.385 0.0110 -5QE C11 C10 SINGLE n 1.513 0.0100 1.513 0.0100 -5QE C4 C8 SINGLE n 1.503 0.0120 1.503 0.0120 -5QE O8 C8 SINGLE n 1.430 0.0100 1.430 0.0100 -5QE C5 C4 SINGLE y 1.405 0.0135 1.405 0.0135 -5QE N6 C5 DOUBLE y 1.339 0.0119 1.339 0.0119 -5QE C10 C9 SINGLE n 1.512 0.0200 1.512 0.0200 -5QE C4 C3 DOUBLE y 1.396 0.0121 1.396 0.0121 -5QE C7 N6 SINGLE y 1.325 0.0125 1.325 0.0125 -5QE C30 O8 SINGLE n 1.448 0.0156 1.448 0.0156 -5QE C9 S8 SINGLE n 1.809 0.0191 1.809 0.0191 -5QE C30 C26 SINGLE n 1.522 0.0100 1.522 0.0100 -5QE C30 C25 SINGLE n 1.522 0.0100 1.522 0.0100 -5QE C6 C30 SINGLE n 1.517 0.0161 1.517 0.0161 -5QE C7 C2 DOUBLE y 1.412 0.0116 1.412 0.0116 -5QE S8 C7 SINGLE n 1.772 0.0127 1.772 0.0127 -5QE C3 C2 SINGLE y 1.398 0.0110 1.398 0.0110 -5QE C3 C6 SINGLE n 1.508 0.0100 1.508 0.0100 -5QE C2 C1 SINGLE n 1.439 0.0100 1.439 0.0100 -5QE C1 N1 TRIPLE n 1.149 0.0200 1.149 0.0200 -5QE C20 H1 SINGLE n 1.089 0.0100 0.971 0.0140 -5QE C20 H2 SINGLE n 1.089 0.0100 0.971 0.0140 -5QE C20 H3 SINGLE n 1.089 0.0100 0.971 0.0140 -5QE N27 H4 SINGLE n 1.016 0.0100 0.874 0.0200 -5QE C15 H5 SINGLE n 1.082 0.0130 0.942 0.0183 -5QE C16 H6 SINGLE n 1.082 0.0130 0.943 0.0173 -5QE C13 H7 SINGLE n 1.082 0.0130 0.942 0.0183 -5QE C12 H8 SINGLE n 1.082 0.0130 0.943 0.0173 -5QE C10 H9 SINGLE n 1.089 0.0100 0.981 0.0102 -5QE C10 H10 SINGLE n 1.089 0.0100 0.981 0.0102 -5QE C9 H11 SINGLE n 1.089 0.0100 0.981 0.0167 -5QE C9 H12 SINGLE n 1.089 0.0100 0.981 0.0167 -5QE C6 H13 SINGLE n 1.089 0.0100 0.982 0.0193 -5QE C6 H14 SINGLE n 1.089 0.0100 0.982 0.0193 -5QE C26 H15 SINGLE n 1.089 0.0100 0.971 0.0171 -5QE C26 H16 SINGLE n 1.089 0.0100 0.971 0.0171 -5QE C26 H17 SINGLE n 1.089 0.0100 0.971 0.0171 -5QE C25 H18 SINGLE n 1.089 0.0100 0.971 0.0171 -5QE C25 H19 SINGLE n 1.089 0.0100 0.971 0.0171 -5QE C25 H20 SINGLE n 1.089 0.0100 0.971 0.0171 -5QE C8 H21 SINGLE n 1.089 0.0100 0.978 0.0110 -5QE C8 H22 SINGLE n 1.089 0.0100 0.978 0.0110 -5QE C18 H23 SINGLE n 1.089 0.0100 0.981 0.0161 -5QE C18 H24 SINGLE n 1.089 0.0100 0.981 0.0161 -5QE C19 H25 SINGLE n 1.089 0.0100 0.989 0.0172 -5QE C17 H26 SINGLE n 1.089 0.0100 0.971 0.0171 -5QE C17 H27 SINGLE n 1.089 0.0100 0.971 0.0171 -5QE C17 H28 SINGLE n 1.089 0.0100 0.971 0.0171 -5QE C21 H29 SINGLE n 1.089 0.0100 0.989 0.0172 -5QE C24 H30 SINGLE n 1.089 0.0100 0.971 0.0171 -5QE C24 H31 SINGLE n 1.089 0.0100 0.971 0.0171 -5QE C24 H32 SINGLE n 1.089 0.0100 0.971 0.0171 -5QE C22 H33 SINGLE n 1.089 0.0100 0.981 0.0161 -5QE C22 H34 SINGLE n 1.089 0.0100 0.981 0.0161 +5QE C28 C20 SINGLE n 1.500 0.0160 1.500 0.0160 +5QE O30 C28 DOUBLE n 1.226 0.0167 1.226 0.0167 +5QE C19 C17 SINGLE n 1.507 0.0100 1.507 0.0100 +5QE C28 N27 SINGLE n 1.353 0.0115 1.353 0.0115 +5QE C19 O20 SINGLE n 1.437 0.0115 1.437 0.0115 +5QE O20 C21 SINGLE n 1.437 0.0115 1.437 0.0115 +5QE C21 C24 SINGLE n 1.507 0.0100 1.507 0.0100 +5QE C18 C19 SINGLE n 1.511 0.0100 1.511 0.0100 +5QE C21 C22 SINGLE n 1.511 0.0100 1.511 0.0100 +5QE N27 C14 SINGLE n 1.414 0.0100 1.414 0.0100 +5QE C14 C13 DOUBLE y 1.387 0.0100 1.387 0.0100 +5QE C13 C12 SINGLE y 1.384 0.0100 1.384 0.0100 +5QE N17 C18 SINGLE n 1.460 0.0101 1.460 0.0101 +5QE C14 C15 SINGLE y 1.387 0.0100 1.387 0.0100 +5QE N17 C22 SINGLE n 1.460 0.0101 1.460 0.0101 +5QE C12 C11 DOUBLE y 1.390 0.0116 1.390 0.0116 +5QE C5 N17 SINGLE n 1.369 0.0200 1.369 0.0200 +5QE C15 C16 DOUBLE y 1.384 0.0100 1.384 0.0100 +5QE C16 C11 SINGLE y 1.390 0.0116 1.390 0.0116 +5QE C11 C10 SINGLE n 1.511 0.0103 1.511 0.0103 +5QE C4 C8 SINGLE n 1.500 0.0100 1.500 0.0100 +5QE O8 C8 SINGLE n 1.427 0.0114 1.427 0.0114 +5QE C5 C4 SINGLE y 1.398 0.0200 1.398 0.0200 +5QE N6 C5 DOUBLE y 1.339 0.0118 1.339 0.0118 +5QE C10 C9 SINGLE n 1.513 0.0157 1.513 0.0157 +5QE C4 C3 DOUBLE y 1.395 0.0155 1.395 0.0155 +5QE C7 N6 SINGLE y 1.330 0.0100 1.330 0.0100 +5QE C30 O8 SINGLE n 1.430 0.0200 1.430 0.0200 +5QE C9 S8 SINGLE n 1.807 0.0125 1.807 0.0125 +5QE C30 C26 SINGLE n 1.521 0.0100 1.521 0.0100 +5QE C30 C25 SINGLE n 1.521 0.0100 1.521 0.0100 +5QE C6 C30 SINGLE n 1.517 0.0175 1.517 0.0175 +5QE C7 C2 DOUBLE y 1.399 0.0100 1.399 0.0100 +5QE S8 C7 SINGLE n 1.758 0.0100 1.758 0.0100 +5QE C3 C2 SINGLE y 1.403 0.0100 1.403 0.0100 +5QE C3 C6 SINGLE n 1.506 0.0100 1.506 0.0100 +5QE C2 C1 SINGLE n 1.437 0.0100 1.437 0.0100 +5QE C1 N1 TRIPLE n 1.141 0.0200 1.141 0.0200 +5QE C20 H1 SINGLE n 1.092 0.0100 0.969 0.0173 +5QE C20 H2 SINGLE n 1.092 0.0100 0.969 0.0173 +5QE C20 H3 SINGLE n 1.092 0.0100 0.969 0.0173 +5QE N27 H4 SINGLE n 1.013 0.0120 0.879 0.0200 +5QE C15 H5 SINGLE n 1.085 0.0150 0.942 0.0183 +5QE C16 H6 SINGLE n 1.085 0.0150 0.944 0.0143 +5QE C13 H7 SINGLE n 1.085 0.0150 0.942 0.0183 +5QE C12 H8 SINGLE n 1.085 0.0150 0.944 0.0143 +5QE C10 H9 SINGLE n 1.092 0.0100 0.981 0.0100 +5QE C10 H10 SINGLE n 1.092 0.0100 0.981 0.0100 +5QE C9 H11 SINGLE n 1.092 0.0100 0.981 0.0200 +5QE C9 H12 SINGLE n 1.092 0.0100 0.981 0.0200 +5QE C6 H13 SINGLE n 1.092 0.0100 0.977 0.0100 +5QE C6 H14 SINGLE n 1.092 0.0100 0.977 0.0100 +5QE C26 H15 SINGLE n 1.092 0.0100 0.972 0.0162 +5QE C26 H16 SINGLE n 1.092 0.0100 0.972 0.0162 +5QE C26 H17 SINGLE n 1.092 0.0100 0.972 0.0162 +5QE C25 H18 SINGLE n 1.092 0.0100 0.972 0.0162 +5QE C25 H19 SINGLE n 1.092 0.0100 0.972 0.0162 +5QE C25 H20 SINGLE n 1.092 0.0100 0.972 0.0162 +5QE C8 H21 SINGLE n 1.092 0.0100 0.979 0.0110 +5QE C8 H22 SINGLE n 1.092 0.0100 0.979 0.0110 +5QE C18 H23 SINGLE n 1.092 0.0100 0.983 0.0160 +5QE C18 H24 SINGLE n 1.092 0.0100 0.983 0.0160 +5QE C19 H25 SINGLE n 1.092 0.0100 0.983 0.0200 +5QE C17 H26 SINGLE n 1.092 0.0100 0.972 0.0143 +5QE C17 H27 SINGLE n 1.092 0.0100 0.972 0.0143 +5QE C17 H28 SINGLE n 1.092 0.0100 0.972 0.0143 +5QE C21 H29 SINGLE n 1.092 0.0100 0.983 0.0200 +5QE C24 H30 SINGLE n 1.092 0.0100 0.972 0.0143 +5QE C24 H31 SINGLE n 1.092 0.0100 0.972 0.0143 +5QE C24 H32 SINGLE n 1.092 0.0100 0.972 0.0143 +5QE C22 H33 SINGLE n 1.092 0.0100 0.983 0.0160 +5QE C22 H34 SINGLE n 1.092 0.0100 0.983 0.0160 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -179,137 +254,138 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5QE C20 C28 O30 121.781 1.50 -5QE C20 C28 N27 115.097 1.50 -5QE O30 C28 N27 123.122 1.50 -5QE C28 C20 H1 109.546 1.50 -5QE C28 C20 H2 109.546 1.50 -5QE C28 C20 H3 109.546 1.50 -5QE H1 C20 H2 109.365 1.50 -5QE H1 C20 H3 109.365 1.50 -5QE H2 C20 H3 109.365 1.50 -5QE C28 N27 C14 127.894 1.50 -5QE C28 N27 H4 116.432 1.78 -5QE C14 N27 H4 115.674 1.69 -5QE N27 C14 C13 120.347 3.00 -5QE N27 C14 C15 120.347 3.00 -5QE C13 C14 C15 119.305 1.50 -5QE C14 C15 C16 119.999 1.50 -5QE C14 C15 H5 119.900 1.50 -5QE C16 C15 H5 120.101 1.50 -5QE C15 C16 C11 121.431 1.50 -5QE C15 C16 H6 119.241 1.50 -5QE C11 C16 H6 119.328 1.50 -5QE C14 C13 C12 119.999 1.50 -5QE C14 C13 H7 119.900 1.50 -5QE C12 C13 H7 120.101 1.50 -5QE C13 C12 C11 121.431 1.50 -5QE C13 C12 H8 119.241 1.50 -5QE C11 C12 H8 119.328 1.50 -5QE C12 C11 C16 117.835 1.50 -5QE C12 C11 C10 121.083 1.50 -5QE C16 C11 C10 121.083 1.50 -5QE C11 C10 C9 114.018 1.72 -5QE C11 C10 H9 108.778 1.50 -5QE C11 C10 H10 108.778 1.50 -5QE C9 C10 H9 108.745 1.50 -5QE C9 C10 H10 108.745 1.50 -5QE H9 C10 H10 107.749 1.50 -5QE C10 C9 S8 112.239 3.00 -5QE C10 C9 H11 108.878 1.50 -5QE C10 C9 H12 108.878 1.50 -5QE S8 C9 H11 109.066 1.50 -5QE S8 C9 H12 109.066 1.50 -5QE H11 C9 H12 107.922 1.50 -5QE C9 S8 C7 120.000 3.00 -5QE N6 C7 C2 121.726 1.50 -5QE N6 C7 S8 117.414 3.00 -5QE C2 C7 S8 120.861 2.83 -5QE C5 N6 C7 118.471 1.50 -5QE N17 C5 C4 122.052 2.17 -5QE N17 C5 N6 117.230 1.50 -5QE C4 C5 N6 120.718 1.50 -5QE C8 C4 C5 120.896 2.12 -5QE C8 C4 C3 119.387 2.37 -5QE C5 C4 C3 119.717 1.50 -5QE C4 C3 C2 119.346 1.50 -5QE C4 C3 C6 120.669 1.50 -5QE C2 C3 C6 119.985 1.82 -5QE C30 C6 C3 111.445 2.09 -5QE C30 C6 H13 109.200 1.50 -5QE C30 C6 H14 109.200 1.50 -5QE C3 C6 H13 109.223 1.50 -5QE C3 C6 H14 109.223 1.50 -5QE H13 C6 H14 107.873 1.50 -5QE O8 C30 C26 106.927 3.00 -5QE O8 C30 C25 106.927 3.00 -5QE O8 C30 C6 110.767 1.50 -5QE C26 C30 C25 110.618 1.50 -5QE C26 C30 C6 111.163 2.25 -5QE C25 C30 C6 111.163 2.25 -5QE C30 C26 H15 109.663 1.50 -5QE C30 C26 H16 109.663 1.50 -5QE C30 C26 H17 109.663 1.50 -5QE H15 C26 H16 109.372 1.50 -5QE H15 C26 H17 109.372 1.50 -5QE H16 C26 H17 109.372 1.50 -5QE C30 C25 H18 109.663 1.50 -5QE C30 C25 H19 109.663 1.50 -5QE C30 C25 H20 109.663 1.50 -5QE H18 C25 H19 109.372 1.50 -5QE H18 C25 H20 109.372 1.50 -5QE H19 C25 H20 109.372 1.50 -5QE C8 O8 C30 111.559 2.21 -5QE C4 C8 O8 111.532 1.59 -5QE C4 C8 H21 109.420 1.50 -5QE C4 C8 H22 109.420 1.50 -5QE O8 C8 H21 109.249 1.50 -5QE O8 C8 H22 109.249 1.50 -5QE H21 C8 H22 107.947 1.50 -5QE C7 C2 C3 120.022 1.50 -5QE C7 C2 C1 119.286 1.50 -5QE C3 C2 C1 120.691 1.81 -5QE C2 C1 N1 177.968 1.50 -5QE C18 N17 C22 111.358 1.58 -5QE C18 N17 C5 119.523 2.44 -5QE C22 N17 C5 119.523 2.44 -5QE C19 C18 N17 110.258 1.51 -5QE C19 C18 H23 109.458 1.50 -5QE C19 C18 H24 109.458 1.50 -5QE N17 C18 H23 109.603 1.50 -5QE N17 C18 H24 109.603 1.50 -5QE H23 C18 H24 108.194 1.50 -5QE C17 C19 O20 106.806 1.50 -5QE C17 C19 C18 113.413 1.50 -5QE C17 C19 H25 109.046 1.50 -5QE O20 C19 C18 108.617 1.50 -5QE O20 C19 H25 108.995 1.50 -5QE C18 C19 H25 108.876 1.50 -5QE C19 C17 H26 109.484 1.50 -5QE C19 C17 H27 109.484 1.50 -5QE C19 C17 H28 109.484 1.50 -5QE H26 C17 H27 109.383 1.59 -5QE H26 C17 H28 109.383 1.59 -5QE H27 C17 H28 109.383 1.59 -5QE C19 O20 C21 113.554 1.50 -5QE O20 C21 C24 106.806 1.50 -5QE O20 C21 C22 108.617 1.50 -5QE O20 C21 H29 108.995 1.50 -5QE C24 C21 C22 113.413 1.50 -5QE C24 C21 H29 109.046 1.50 -5QE C22 C21 H29 108.876 1.50 -5QE C21 C24 H30 109.484 1.50 -5QE C21 C24 H31 109.484 1.50 -5QE C21 C24 H32 109.484 1.50 -5QE H30 C24 H31 109.383 1.59 -5QE H30 C24 H32 109.383 1.59 -5QE H31 C24 H32 109.383 1.59 -5QE C21 C22 N17 110.258 1.51 -5QE C21 C22 H33 109.458 1.50 -5QE C21 C22 H34 109.458 1.50 -5QE N17 C22 H33 109.603 1.50 -5QE N17 C22 H34 109.603 1.50 -5QE H33 C22 H34 108.194 1.50 +5QE C20 C28 O30 121.839 1.50 +5QE C20 C28 N27 115.125 1.50 +5QE O30 C28 N27 123.036 1.50 +5QE C28 C20 H1 109.598 1.50 +5QE C28 C20 H2 109.598 1.50 +5QE C28 C20 H3 109.598 1.50 +5QE H1 C20 H2 109.363 2.66 +5QE H1 C20 H3 109.363 2.66 +5QE H2 C20 H3 109.363 2.66 +5QE C28 N27 C14 127.846 1.81 +5QE C28 N27 H4 116.458 3.00 +5QE C14 N27 H4 115.696 3.00 +5QE N27 C14 C13 120.375 3.00 +5QE N27 C14 C15 120.375 3.00 +5QE C13 C14 C15 119.250 1.50 +5QE C14 C15 C16 120.030 1.50 +5QE C14 C15 H5 119.874 1.50 +5QE C16 C15 H5 120.097 1.50 +5QE C15 C16 C11 121.400 1.50 +5QE C15 C16 H6 119.253 1.50 +5QE C11 C16 H6 119.347 1.50 +5QE C14 C13 C12 120.030 1.50 +5QE C14 C13 H7 119.874 1.50 +5QE C12 C13 H7 120.097 1.50 +5QE C13 C12 C11 121.400 1.50 +5QE C13 C12 H8 119.253 1.50 +5QE C11 C12 H8 119.347 1.50 +5QE C12 C11 C16 117.892 1.50 +5QE C12 C11 C10 121.054 1.50 +5QE C16 C11 C10 121.054 1.50 +5QE C11 C10 C9 114.029 2.99 +5QE C11 C10 H9 108.856 1.50 +5QE C11 C10 H10 108.856 1.50 +5QE C9 C10 H9 108.744 1.50 +5QE C9 C10 H10 108.744 1.50 +5QE H9 C10 H10 107.763 1.50 +5QE C10 C9 S8 112.865 3.00 +5QE C10 C9 H11 109.106 1.50 +5QE C10 C9 H12 109.106 1.50 +5QE S8 C9 H11 108.986 1.50 +5QE S8 C9 H12 108.986 1.50 +5QE H11 C9 H12 107.951 2.75 +5QE C9 S8 C7 102.807 1.50 +5QE N6 C7 C2 121.717 1.50 +5QE N6 C7 S8 119.088 3.00 +5QE C2 C7 S8 119.195 1.50 +5QE C5 N6 C7 118.558 1.50 +5QE N17 C5 C4 121.405 3.00 +5QE N17 C5 N6 117.367 1.50 +5QE C4 C5 N6 121.228 1.50 +5QE C8 C4 C5 120.908 3.00 +5QE C8 C4 C3 119.726 2.92 +5QE C5 C4 C3 119.367 1.50 +5QE C4 C3 C2 119.722 1.50 +5QE C4 C3 C6 120.762 1.75 +5QE C2 C3 C6 119.516 1.50 +5QE C30 C6 C3 111.466 3.00 +5QE C30 C6 H13 108.538 2.10 +5QE C30 C6 H14 108.538 2.10 +5QE C3 C6 H13 109.215 1.50 +5QE C3 C6 H14 109.215 1.50 +5QE H13 C6 H14 107.850 1.50 +5QE O8 C30 C26 107.450 3.00 +5QE O8 C30 C25 107.450 3.00 +5QE O8 C30 C6 111.713 3.00 +5QE C26 C30 C25 110.415 1.50 +5QE C26 C30 C6 110.536 2.35 +5QE C25 C30 C6 110.536 2.35 +5QE C30 C26 H15 109.463 1.50 +5QE C30 C26 H16 109.463 1.50 +5QE C30 C26 H17 109.463 1.50 +5QE H15 C26 H16 109.419 1.50 +5QE H15 C26 H17 109.419 1.50 +5QE H16 C26 H17 109.419 1.50 +5QE C30 C25 H18 109.463 1.50 +5QE C30 C25 H19 109.463 1.50 +5QE C30 C25 H20 109.463 1.50 +5QE H18 C25 H19 109.419 1.50 +5QE H18 C25 H20 109.419 1.50 +5QE H19 C25 H20 109.419 1.50 +5QE C8 O8 C30 111.490 3.00 +5QE C4 C8 O8 111.959 2.27 +5QE C4 C8 H21 109.283 1.50 +5QE C4 C8 H22 109.283 1.50 +5QE O8 C8 H21 109.121 1.50 +5QE O8 C8 H22 109.121 1.50 +5QE H21 C8 H22 107.948 1.50 +5QE C7 C2 C3 119.408 1.50 +5QE C7 C2 C1 119.928 1.50 +5QE C3 C2 C1 120.664 1.50 +5QE C2 C1 N1 180.000 3.00 +5QE C18 N17 C22 113.941 3.00 +5QE C18 N17 C5 123.029 3.00 +5QE C22 N17 C5 123.029 3.00 +5QE C19 C18 N17 110.123 2.57 +5QE C19 C18 H23 109.545 1.50 +5QE C19 C18 H24 109.545 1.50 +5QE N17 C18 H23 109.612 1.50 +5QE N17 C18 H24 109.612 1.50 +5QE H23 C18 H24 108.161 1.50 +5QE C17 C19 O20 107.587 3.00 +5QE C17 C19 C18 113.492 1.50 +5QE C17 C19 H25 109.326 1.50 +5QE O20 C19 C18 109.096 2.34 +5QE O20 C19 H25 109.113 1.50 +5QE C18 C19 H25 108.873 1.72 +5QE C19 C17 H26 109.078 2.54 +5QE C19 C17 H27 109.078 2.54 +5QE C19 C17 H28 109.078 2.54 +5QE H26 C17 H27 109.418 1.50 +5QE H26 C17 H28 109.418 1.50 +5QE H27 C17 H28 109.418 1.50 +5QE C19 O20 C21 112.149 1.50 +5QE O20 C21 C24 107.587 3.00 +5QE O20 C21 C22 109.096 2.34 +5QE O20 C21 H29 109.113 1.50 +5QE C24 C21 C22 113.492 1.50 +5QE C24 C21 H29 109.326 1.50 +5QE C22 C21 H29 108.873 1.72 +5QE C21 C24 H30 109.078 2.54 +5QE C21 C24 H31 109.078 2.54 +5QE C21 C24 H32 109.078 2.54 +5QE H30 C24 H31 109.418 1.50 +5QE H30 C24 H32 109.418 1.50 +5QE H31 C24 H32 109.418 1.50 +5QE C21 C22 N17 110.123 2.57 +5QE C21 C22 H33 109.545 1.50 +5QE C21 C22 H34 109.545 1.50 +5QE N17 C22 H33 109.612 1.50 +5QE N17 C22 H34 109.612 1.50 +5QE H33 C22 H34 108.161 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -320,42 +396,42 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5QE sp3_sp3_58 C11 C10 C9 S8 180.000 10.0 3 -5QE sp3_sp3_67 C10 C9 S8 C7 180.000 10.0 3 -5QE sp2_sp2_13 N6 C7 S8 C9 180.000 5.0 2 -5QE const_22 S8 C7 N6 C5 180.000 10.0 2 -5QE const_44 C1 C2 C7 S8 0.000 10.0 2 -5QE const_24 N17 C5 N6 C7 180.000 10.0 2 -5QE const_28 C8 C4 C5 N17 0.000 10.0 2 -5QE sp2_sp2_9 C4 C5 N17 C18 180.000 5.0 2 -5QE const_30 C2 C3 C4 C8 180.000 10.0 2 -5QE sp2_sp3_10 C5 C4 C8 O8 180.000 10.0 6 -5QE sp2_sp3_13 C4 C3 C6 C30 0.000 10.0 6 -5QE const_35 C1 C2 C3 C4 180.000 10.0 2 -5QE sp3_sp3_34 C26 C30 C6 C3 180.000 10.0 3 -5QE sp3_sp3_72 H15 C26 C30 C25 60.000 10.0 3 -5QE sp3_sp3_81 H18 C25 C30 C26 60.000 10.0 3 -5QE sp3_sp3_30 C26 C30 O8 C8 180.000 10.0 3 -5QE sp2_sp3_19 O30 C28 C20 H1 0.000 10.0 6 -5QE sp2_sp2_1 C20 C28 N27 C14 180.000 5.0 2 -5QE sp3_sp3_25 C4 C8 O8 C30 -60.000 10.0 3 -5QE other_tor_1 N1 C1 C2 C7 90.000 10.0 1 -5QE sp2_sp3_1 C22 N17 C18 C19 0.000 10.0 6 -5QE sp2_sp3_25 C18 N17 C22 C21 0.000 10.0 6 -5QE sp3_sp3_2 N17 C18 C19 C17 60.000 10.0 3 -5QE sp3_sp3_40 H26 C17 C19 O20 180.000 10.0 3 -5QE sp3_sp3_11 C17 C19 O20 C21 -60.000 10.0 3 -5QE sp3_sp3_14 C24 C21 O20 C19 180.000 10.0 3 -5QE sp3_sp3_49 O20 C21 C24 H30 180.000 10.0 3 -5QE sp3_sp3_19 C24 C21 C22 N17 -60.000 10.0 3 -5QE sp2_sp2_5 C13 C14 N27 C28 180.000 5.0 2 -5QE const_39 N27 C14 C15 C16 180.000 10.0 2 -5QE const_sp2_sp2_2 C12 C13 C14 N27 180.000 5.0 2 -5QE const_17 C14 C15 C16 C11 0.000 10.0 2 -5QE const_15 C10 C11 C16 C15 180.000 10.0 2 -5QE const_sp2_sp2_5 C11 C12 C13 C14 0.000 5.0 2 -5QE const_11 C10 C11 C12 C13 180.000 10.0 2 -5QE sp2_sp3_32 C12 C11 C10 C9 -90.000 10.0 6 +5QE sp3_sp3_1 C11 C10 C9 S8 180.000 10.0 3 +5QE sp2_sp3_1 C10 C9 S8 C7 180.000 20.0 3 +5QE sp2_sp2_1 N6 C7 S8 C9 180.000 5.0 2 +5QE const_0 S8 C7 N6 C5 180.000 0.0 1 +5QE const_1 C1 C2 C7 S8 0.000 0.0 1 +5QE const_2 N17 C5 N6 C7 180.000 0.0 1 +5QE const_3 C8 C4 C5 N17 0.000 0.0 1 +5QE sp2_sp2_2 C4 C5 N17 C18 180.000 5.0 2 +5QE const_4 C2 C3 C4 C8 180.000 0.0 1 +5QE sp2_sp3_2 C5 C4 C8 O8 180.000 20.0 6 +5QE sp2_sp3_3 C4 C3 C6 C30 0.000 20.0 6 +5QE const_5 C1 C2 C3 C4 180.000 0.0 1 +5QE sp3_sp3_2 C26 C30 C6 C3 180.000 10.0 3 +5QE sp3_sp3_3 H15 C26 C30 C25 60.000 10.0 3 +5QE sp3_sp3_4 H18 C25 C30 C26 60.000 10.0 3 +5QE sp3_sp3_5 C26 C30 O8 C8 180.000 10.0 3 +5QE sp2_sp3_4 O30 C28 C20 H1 0.000 20.0 6 +5QE sp2_sp2_3 C20 C28 N27 C14 180.000 5.0 2 +5QE sp3_sp3_6 C4 C8 O8 C30 -60.000 10.0 3 +5QE sp2_sp3_5 C22 N17 C18 C19 0.000 20.0 6 +5QE sp2_sp3_6 C18 N17 C22 C21 0.000 20.0 6 +5QE sp3_sp3_7 N17 C18 C19 C17 60.000 10.0 3 +5QE sp3_sp3_8 H26 C17 C19 O20 180.000 10.0 3 +5QE sp3_sp3_9 C17 C19 O20 C21 -60.000 10.0 3 +5QE sp3_sp3_10 C24 C21 O20 C19 180.000 10.0 3 +5QE sp3_sp3_11 O20 C21 C24 H30 180.000 10.0 3 +5QE sp3_sp3_12 C24 C21 C22 N17 -60.000 10.0 3 +5QE sp2_sp2_4 C13 C14 N27 C28 180.000 5.0 2 +5QE const_6 N27 C14 C15 C16 180.000 0.0 1 +5QE const_7 C12 C13 C14 N27 180.000 0.0 1 +5QE const_8 C14 C15 C16 C11 0.000 0.0 1 +5QE const_9 C10 C11 C16 C15 180.000 0.0 1 +5QE const_10 C11 C12 C13 C14 0.000 0.0 1 +5QE const_11 C10 C11 C12 C13 180.000 0.0 1 +5QE sp2_sp3_7 C12 C11 C10 C9 -90.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -364,63 +440,100 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -5QE chir_1 C30 O8 C6 C26 both -5QE chir_2 C19 O20 C18 C17 negative -5QE chir_3 C21 O20 C22 C24 positive +5QE chir_1 C19 O20 C18 C17 negative +5QE chir_2 C21 O20 C22 C24 positive +5QE chir_3 C30 O8 C6 C26 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5QE plan-1 C1 0.020 -5QE plan-1 C2 0.020 -5QE plan-1 C3 0.020 -5QE plan-1 C4 0.020 -5QE plan-1 C5 0.020 -5QE plan-1 C6 0.020 -5QE plan-1 C7 0.020 -5QE plan-1 C8 0.020 -5QE plan-1 N17 0.020 -5QE plan-1 N6 0.020 -5QE plan-1 S8 0.020 -5QE plan-2 C10 0.020 -5QE plan-2 C11 0.020 -5QE plan-2 C12 0.020 -5QE plan-2 C13 0.020 -5QE plan-2 C14 0.020 -5QE plan-2 C15 0.020 -5QE plan-2 C16 0.020 -5QE plan-2 H5 0.020 -5QE plan-2 H6 0.020 -5QE plan-2 H7 0.020 -5QE plan-2 H8 0.020 -5QE plan-2 N27 0.020 -5QE plan-3 C20 0.020 -5QE plan-3 C28 0.020 -5QE plan-3 N27 0.020 -5QE plan-3 O30 0.020 -5QE plan-4 C14 0.020 -5QE plan-4 C28 0.020 -5QE plan-4 H4 0.020 -5QE plan-4 N27 0.020 +5QE plan-1 C1 0.020 +5QE plan-1 C2 0.020 +5QE plan-1 C3 0.020 +5QE plan-1 C4 0.020 +5QE plan-1 C5 0.020 +5QE plan-1 C6 0.020 +5QE plan-1 C7 0.020 +5QE plan-1 C8 0.020 +5QE plan-1 N17 0.020 +5QE plan-1 N6 0.020 +5QE plan-1 S8 0.020 +5QE plan-2 C10 0.020 +5QE plan-2 C11 0.020 +5QE plan-2 C12 0.020 +5QE plan-2 C13 0.020 +5QE plan-2 C14 0.020 +5QE plan-2 C15 0.020 +5QE plan-2 C16 0.020 +5QE plan-2 H5 0.020 +5QE plan-2 H6 0.020 +5QE plan-2 H7 0.020 +5QE plan-2 H8 0.020 +5QE plan-2 N27 0.020 +5QE plan-3 C20 0.020 +5QE plan-3 C28 0.020 +5QE plan-3 N27 0.020 +5QE plan-3 O30 0.020 +5QE plan-4 C14 0.020 +5QE plan-4 C28 0.020 +5QE plan-4 H4 0.020 +5QE plan-4 N27 0.020 +5QE plan-5 C18 0.020 +5QE plan-5 C22 0.020 +5QE plan-5 C5 0.020 +5QE plan-5 N17 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5QE ring-1 C7 YES +5QE ring-1 N6 YES +5QE ring-1 C5 YES +5QE ring-1 C4 YES +5QE ring-1 C3 YES +5QE ring-1 C2 YES +5QE ring-2 C4 NO +5QE ring-2 C3 NO +5QE ring-2 C6 NO +5QE ring-2 C30 NO +5QE ring-2 O8 NO +5QE ring-2 C8 NO +5QE ring-3 N17 NO +5QE ring-3 C18 NO +5QE ring-3 C19 NO +5QE ring-3 O20 NO +5QE ring-3 C21 NO +5QE ring-3 C22 NO +5QE ring-4 C14 YES +5QE ring-4 C15 YES +5QE ring-4 C16 YES +5QE ring-4 C13 YES +5QE ring-4 C12 YES +5QE ring-4 C11 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5QE InChI InChI 1.03 InChI=1S/C27H34N4O3S/c1-17-14-31(15-18(2)34-17)25-24-16-33-27(4,5)12-22(24)23(13-28)26(30-25)35-11-10-20-6-8-21(9-7-20)29-19(3)32/h6-9,17-18H,10-12,14-16H2,1-5H3,(H,29,32)/t17-,18+ -5QE InChIKey InChI 1.03 CURFTJWFXMRQDQ-HDICACEKSA-N -5QE SMILES_CANONICAL CACTVS 3.385 C[C@@H]1CN(C[C@H](C)O1)c2nc(SCCc3ccc(NC(C)=O)cc3)c(C#N)c4CC(C)(C)OCc24 -5QE SMILES CACTVS 3.385 C[CH]1CN(C[CH](C)O1)c2nc(SCCc3ccc(NC(C)=O)cc3)c(C#N)c4CC(C)(C)OCc24 -5QE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 C[C@@H]1CN(C[C@@H](O1)C)c2c3c(c(c(n2)SCCc4ccc(cc4)NC(=O)C)C#N)CC(OC3)(C)C -5QE SMILES "OpenEye OEToolkits" 2.0.4 CC1CN(CC(O1)C)c2c3c(c(c(n2)SCCc4ccc(cc4)NC(=O)C)C#N)CC(OC3)(C)C +5QE InChI InChI 1.03 "InChI=1S/C27H34N4O3S/c1-17-14-31(15-18(2)34-17)25-24-16-33-27(4,5)12-22(24)23(13-28)26(30-25)35-11-10-20-6-8-21(9-7-20)29-19(3)32/h6-9,17-18H,10-12,14-16H2,1-5H3,(H,29,32)/t17-,18+" +5QE InChIKey InChI 1.03 CURFTJWFXMRQDQ-HDICACEKSA-N +5QE SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CN(C[C@H](C)O1)c2nc(SCCc3ccc(NC(C)=O)cc3)c(C#N)c4CC(C)(C)OCc24" +5QE SMILES CACTVS 3.385 "C[CH]1CN(C[CH](C)O1)c2nc(SCCc3ccc(NC(C)=O)cc3)c(C#N)c4CC(C)(C)OCc24" +5QE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@@H]1CN(C[C@@H](O1)C)c2c3c(c(c(n2)SCCc4ccc(cc4)NC(=O)C)C#N)CC(OC3)(C)C" +5QE SMILES "OpenEye OEToolkits" 2.0.4 "CC1CN(CC(O1)C)c2c3c(c(c(n2)SCCc4ccc(cc4)NC(=O)C)C#N)CC(OC3)(C)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5QE acedrg 243 "dictionary generator" -5QE acedrg_database 11 "data source" -5QE rdkit 2017.03.2 "Chemoinformatics tool" -5QE refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5QE acedrg 326 "dictionary generator" +5QE acedrg_database 12 "data source" +5QE rdkit 2023.03.3 "Chemoinformatics tool" +5QE servalcat 0.4.120 'optimization tool' diff --git a/5/5QF.cif b/5/5QF.cif index 6d8dc4b5d..8529ea79e 100644 --- a/5/5QF.cif +++ b/5/5QF.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,182 +7,264 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5QF 5QF 6-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile NON-POLYMER 75 37 . -# +5QF 5QF "6-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile" NON-POLYMER 75 37 . + data_comp_5QF -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5QF C1 C CR66 0 10.457 19.004 8.958 -5QF C2 C CR66 0 10.151 19.201 7.601 -5QF C3 C CR6 0 10.500 18.200 6.660 -5QF N4 N NRD6 0 11.128 17.071 7.040 -5QF C5 C CR6 0 11.433 16.869 8.321 -5QF C6 C CR6 0 11.116 17.820 9.324 -5QF C7 C CSP 0 11.474 17.546 10.693 -5QF N8 N NSP 0 11.752 17.369 11.794 -5QF S9 S S2 0 12.259 15.340 8.673 -5QF C10 C CH2 0 14.034 15.185 8.344 -5QF C11 C CH2 0 14.372 15.108 6.864 -5QF C12 C CR6 0 15.475 16.048 6.421 -5QF C13 C CR16 0 16.810 15.699 6.570 -5QF C14 C CR16 0 17.835 16.554 6.167 -5QF C15 C CR6 0 17.525 17.786 5.604 -5QF C16 C CR6 0 16.170 18.157 5.446 -5QF C17 C CR16 0 15.169 17.283 5.857 -5QF O18 O O2 0 15.944 19.386 4.883 -5QF O19 O O2 0 18.448 18.697 5.177 -5QF C20 C CH3 0 15.341 19.417 3.593 -5QF C21 C CH3 0 19.040 18.482 3.899 -5QF N22 N NT 0 10.221 18.322 5.310 -5QF C23 C CH2 0 9.273 17.404 4.673 -5QF C24 C CH2 0 8.665 18.047 3.444 -5QF N25 N NT 0 9.702 18.447 2.469 -5QF C26 C CH2 0 10.694 19.337 3.118 -5QF C27 C CH2 0 11.278 18.739 4.384 -5QF C28 C CH2 0 10.304 17.310 1.752 -5QF C29 C CH2 0 10.922 17.680 0.423 -5QF O30 O O2 0 11.205 16.493 -0.301 -5QF C31 C CH3 0 10.169 16.068 -1.176 -5QF C32 C CH2 0 10.110 20.039 10.007 -5QF C33 C CT 0 9.261 21.204 9.499 -5QF O34 O O2 0 9.574 21.529 8.114 -5QF C35 C CH2 0 9.445 20.461 7.166 -5QF C36 C CH3 0 9.592 22.480 10.262 -5QF C37 C CH3 0 7.771 20.905 9.616 -5QF H1 H H 0 14.369 14.376 8.786 -5QF H2 H H 0 14.497 15.955 8.740 -5QF H3 H H 0 13.565 15.306 6.342 -5QF H4 H H 0 14.642 14.188 6.653 -5QF H5 H H 0 17.030 14.865 6.951 -5QF H6 H H 0 18.737 16.299 6.276 -5QF H7 H H 0 14.264 17.532 5.750 -5QF H8 H H 0 14.466 18.998 3.634 -5QF H9 H H 0 15.901 18.936 2.962 -5QF H10 H H 0 15.246 20.339 3.303 -5QF H11 H H 0 19.673 19.194 3.713 -5QF H12 H H 0 18.348 18.479 3.218 -5QF H13 H H 0 19.502 17.628 3.895 -5QF H14 H H 0 9.737 16.571 4.419 -5QF H15 H H 0 8.555 17.173 5.310 -5QF H16 H H 0 8.158 18.839 3.715 -5QF H17 H H 0 8.042 17.421 3.025 -5QF H19 H H 0 10.262 20.186 3.338 -5QF H20 H H 0 11.419 19.527 2.491 -5QF H21 H H 0 11.841 17.962 4.154 -5QF H22 H H 0 11.854 19.411 4.823 -5QF H23 H H 0 9.616 16.635 1.594 -5QF H24 H H 0 10.989 16.901 2.313 -5QF H25 H H 0 11.753 18.180 0.567 -5QF H26 H H 0 10.308 18.251 -0.089 -5QF H27 H H 0 10.401 15.205 -1.556 -5QF H28 H H 0 10.061 16.717 -1.890 -5QF H29 H H 0 9.337 15.989 -0.681 -5QF H30 H H 0 10.946 20.394 10.382 -5QF H31 H H 0 9.625 19.598 10.739 -5QF H32 H H 0 8.498 20.268 7.021 -5QF H33 H H 0 9.818 20.759 6.312 -5QF H34 H H 0 9.530 22.314 11.216 -5QF H35 H H 0 8.965 23.179 10.016 -5QF H36 H H 0 10.494 22.766 10.043 -5QF H37 H H 0 7.599 19.991 9.336 -5QF H38 H H 0 7.271 21.514 9.050 -5QF H39 H H 0 7.487 21.016 10.538 +5QF C1 C1 C CR66 0 -1.165 -3.079 1.664 +5QF C2 C2 C CR66 0 -1.924 -2.296 0.773 +5QF C3 C3 C CR6 0 -1.754 -0.855 0.805 +5QF N4 N1 N N20 0 -0.920 -0.305 1.708 +5QF C5 C4 C CR6 0 -0.243 -1.045 2.581 +5QF C6 C5 C CR6 0 -0.292 -2.438 2.554 +5QF C7 C6 C CSP 0 0.519 -3.185 3.478 +5QF N8 N2 N NSP 0 1.163 -3.777 4.210 +5QF S9 S1 S S2 0 0.911 -0.296 3.678 +5QF C10 C7 C CH2 0 1.858 0.822 2.617 +5QF C11 C8 C CH2 0 2.953 -0.035 2.011 +5QF C12 C9 C CR6 0 3.835 0.563 0.938 +5QF C13 C10 C CR16 0 3.459 0.517 -0.397 +5QF C14 C11 C CR16 0 4.270 1.040 -1.398 +5QF C15 C12 C CR6 0 5.501 1.605 -1.071 +5QF C16 C13 C CR6 0 5.899 1.658 0.280 +5QF C17 C14 C CR16 0 5.064 1.123 1.260 +5QF O18 O1 O O 0 7.132 2.247 0.454 +5QF O19 O2 O O 0 6.418 2.171 -1.921 +5QF C20 C15 C CH3 0 7.737 2.383 1.746 +5QF C21 C16 C CH3 0 6.289 2.085 -3.346 +5QF N22 N3 N NH0 0 -2.485 0.104 0.051 +5QF C23 C17 C CH2 0 -2.744 0.120 -1.400 +5QF C24 C18 C CH2 0 -2.411 1.471 -2.010 +5QF N25 N4 N N30 0 -3.062 2.637 -1.288 +5QF C26 C19 C CH2 0 -2.841 2.532 0.204 +5QF C27 C20 C CH2 0 -3.227 1.171 0.749 +5QF C28 C21 C CH2 0 -4.446 2.970 -1.719 +5QF C29 C22 C CH2 0 -4.500 4.174 -2.634 +5QF O30 O3 O O2 0 -3.884 5.283 -1.964 +5QF C31 C23 C CH3 0 -3.511 6.370 -2.807 +5QF C32 C24 C CH2 0 -1.227 -4.589 1.691 +5QF C33 C25 C CT 0 -2.191 -5.301 0.718 +5QF O34 O4 O O2 0 -2.568 -4.428 -0.361 +5QF C35 C26 C CH2 0 -2.854 -3.042 -0.148 +5QF C36 C27 C CH3 0 -1.502 -6.433 -0.043 +5QF C37 C28 C CH3 0 -3.456 -5.809 1.414 +5QF H1 H1 H H 0 1.286 1.187 1.910 +5QF H2 H2 H H 0 2.253 1.539 3.157 +5QF H3 H3 H H 0 3.530 -0.338 2.745 +5QF H4 H4 H H 0 2.531 -0.838 1.637 +5QF H5 H5 H H 0 2.630 0.130 -0.631 +5QF H6 H6 H H 0 3.982 1.002 -2.294 +5QF H7 H7 H H 0 5.326 1.145 2.167 +5QF H8 H8 H H 0 7.165 2.921 2.318 +5QF H9 H9 H H 0 8.600 2.818 1.653 +5QF H10 H10 H H 0 7.860 1.505 2.142 +5QF H11 H11 H H 0 6.232 1.152 -3.612 +5QF H12 H12 H H 0 7.065 2.492 -3.765 +5QF H13 H13 H H 0 5.487 2.553 -3.629 +5QF H14 H14 H H 0 -2.192 -0.568 -1.837 +5QF H15 H15 H H 0 -3.690 -0.095 -1.574 +5QF H16 H16 H H 0 -1.436 1.593 -1.994 +5QF H17 H17 H H 0 -2.692 1.472 -2.953 +5QF H19 H19 H H 0 -3.360 3.226 0.670 +5QF H20 H20 H H 0 -1.891 2.694 0.399 +5QF H21 H21 H H 0 -4.196 1.033 0.633 +5QF H22 H22 H H 0 -3.038 1.144 1.715 +5QF H23 H23 H H 0 -4.838 2.204 -2.185 +5QF H24 H24 H H 0 -5.002 3.151 -0.934 +5QF H25 H25 H H 0 -4.029 3.967 -3.473 +5QF H26 H26 H H 0 -5.436 4.385 -2.849 +5QF H27 H27 H H 0 -3.118 7.071 -2.269 +5QF H28 H28 H H 0 -4.294 6.723 -3.258 +5QF H29 H29 H H 0 -2.856 6.073 -3.459 +5QF H30 H30 H H 0 -1.460 -4.869 2.598 +5QF H31 H31 H H 0 -0.326 -4.926 1.516 +5QF H32 H32 H H 0 -2.846 -2.609 -1.023 +5QF H33 H33 H H 0 -3.764 -2.965 0.203 +5QF H34 H34 H H 0 -1.206 -7.119 0.581 +5QF H35 H35 H H 0 -0.732 -6.083 -0.524 +5QF H36 H36 H H 0 -2.123 -6.826 -0.682 +5QF H37 H37 H H 0 -4.074 -6.166 0.752 +5QF H38 H38 H H 0 -3.886 -5.077 1.888 +5QF H39 H39 H H 0 -3.224 -6.509 2.049 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5QF C1 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]C)(C[6]C[6]HH){1|N<2>,1|N<3>,1|O<2>,1|S<2>,2|C<4>,2|H<1>} +5QF C2 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]N[6a]N[6])(C[6]O[6]HH){1|C<2>,1|C<3>,2|H<1>,3|C<4>} +5QF C3 C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a])(N[6]C[6]2){1|C<3>,1|O<2>,1|S<2>,3|C<4>,6|H<1>} +5QF N4 N[6a](C[6a]C[6,6a]N[6])(C[6a]C[6a]S){1|C<2>,1|C<3>,3|C<4>} +5QF C5 C[6a](C[6a]C[6,6a]C)(N[6a]C[6a])(SC){1|C<3>,1|C<4>,1|N<3>} +5QF C6 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]N[6a]S)(CN){1|C<3>,2|C<4>,2|H<1>} +5QF C7 C(C[6a]C[6,6a]C[6a])(N) +5QF N8 N(CC[6a]) +5QF S9 S(C[6a]C[6a]N[6a])(CCHH) +5QF C10 C(CC[6a]HH)(SC[6a])(H)2 +5QF C11 C(C[6a]C[6a]2)(CHHS)(H)2 +5QF C12 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>} +5QF C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +5QF C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|O<2>} +5QF C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,2|H<1>} +5QF C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|H<1>} +5QF C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +5QF O18 O(C[6a]C[6a]2)(CH3) +5QF O19 O(C[6a]C[6a]2)(CH3) +5QF C20 C(OC[6a])(H)3 +5QF C21 C(OC[6a])(H)3 +5QF N22 N[6](C[6a]C[6,6a]N[6a])(C[6]C[6]HH)2{1|C<4>,1|N<3>,2|C<3>,4|H<1>} +5QF C23 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<3>,1|N<2>,2|C<4>,2|H<1>} +5QF C24 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +5QF N25 N[6](C[6]C[6]HH)2(CCHH){1|N<3>,4|H<1>} +5QF C26 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +5QF C27 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<3>,1|N<2>,2|C<4>,2|H<1>} +5QF C28 C(N[6]C[6]2)(CHHO)(H)2 +5QF C29 C(CN[6]HH)(OC)(H)2 +5QF O30 O(CCHH)(CH3) +5QF C31 C(OC)(H)3 +5QF C32 C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CC)(H)2{1|C<2>,1|C<4>,2|C<3>} +5QF C33 C[6](C[6]C[6,6a]HH)(O[6]C[6])(CH3)2{2|C<3>,2|H<1>} +5QF O34 O[6](C[6]C[6,6a]HH)(C[6]C[6]CC){2|C<3>,2|H<1>} +5QF C35 C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{1|C<3>,1|N<2>,1|N<3>,3|C<4>} +5QF C36 C(C[6]C[6]O[6]C)(H)3 +5QF C37 C(C[6]C[6]O[6]C)(H)3 +5QF H1 H(CCHS) +5QF H2 H(CCHS) +5QF H3 H(CC[6a]CH) +5QF H4 H(CC[6a]CH) +5QF H5 H(C[6a]C[6a]2) +5QF H6 H(C[6a]C[6a]2) +5QF H7 H(C[6a]C[6a]2) +5QF H8 H(CHHO) +5QF H9 H(CHHO) +5QF H10 H(CHHO) +5QF H11 H(CHHO) +5QF H12 H(CHHO) +5QF H13 H(CHHO) +5QF H14 H(C[6]C[6]N[6]H) +5QF H15 H(C[6]C[6]N[6]H) +5QF H16 H(C[6]C[6]N[6]H) +5QF H17 H(C[6]C[6]N[6]H) +5QF H19 H(C[6]C[6]N[6]H) +5QF H20 H(C[6]C[6]N[6]H) +5QF H21 H(C[6]C[6]N[6]H) +5QF H22 H(C[6]C[6]N[6]H) +5QF H23 H(CN[6]CH) +5QF H24 H(CN[6]CH) +5QF H25 H(CCHO) +5QF H26 H(CCHO) +5QF H27 H(CHHO) +5QF H28 H(CHHO) +5QF H29 H(CHHO) +5QF H30 H(C[6]C[6,6a]C[6]H) +5QF H31 H(C[6]C[6,6a]C[6]H) +5QF H32 H(C[6]C[6,6a]O[6]H) +5QF H33 H(C[6]C[6,6a]O[6]H) +5QF H34 H(CC[6]HH) +5QF H35 H(CC[6]HH) +5QF H36 H(CC[6]HH) +5QF H37 H(CC[6]HH) +5QF H38 H(CC[6]HH) +5QF H39 H(CC[6]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5QF O30 C31 SINGLE n 1.415 0.0200 1.415 0.0200 -5QF C29 O30 SINGLE n 1.412 0.0179 1.412 0.0179 -5QF C28 C29 SINGLE n 1.509 0.0178 1.509 0.0178 -5QF O19 C21 SINGLE n 1.424 0.0117 1.424 0.0117 -5QF O18 C20 SINGLE n 1.424 0.0117 1.424 0.0117 -5QF N25 C28 SINGLE n 1.467 0.0100 1.467 0.0100 -5QF C16 O18 SINGLE n 1.369 0.0100 1.369 0.0100 -5QF C15 O19 SINGLE n 1.364 0.0100 1.364 0.0100 -5QF N25 C26 SINGLE n 1.469 0.0137 1.469 0.0137 -5QF C24 N25 SINGLE n 1.469 0.0137 1.469 0.0137 -5QF C15 C16 DOUBLE y 1.408 0.0100 1.408 0.0100 -5QF C16 C17 SINGLE y 1.386 0.0100 1.386 0.0100 -5QF C14 C15 SINGLE y 1.386 0.0100 1.386 0.0100 -5QF C26 C27 SINGLE n 1.513 0.0100 1.513 0.0100 -5QF C23 C24 SINGLE n 1.513 0.0100 1.513 0.0100 -5QF C12 C17 DOUBLE y 1.388 0.0100 1.388 0.0100 -5QF N22 C23 SINGLE n 1.464 0.0100 1.464 0.0100 -5QF N22 C27 SINGLE n 1.464 0.0100 1.464 0.0100 -5QF C13 C14 DOUBLE y 1.391 0.0100 1.391 0.0100 -5QF C3 N22 SINGLE n 1.377 0.0197 1.377 0.0197 -5QF C12 C13 SINGLE y 1.385 0.0110 1.385 0.0110 -5QF C11 C12 SINGLE n 1.515 0.0100 1.515 0.0100 -5QF C3 N4 DOUBLE y 1.339 0.0119 1.339 0.0119 -5QF C2 C3 SINGLE y 1.405 0.0135 1.405 0.0135 -5QF C10 C11 SINGLE n 1.512 0.0200 1.512 0.0200 -5QF C2 C35 SINGLE n 1.503 0.0120 1.503 0.0120 -5QF O34 C35 SINGLE n 1.430 0.0100 1.430 0.0100 -5QF N4 C5 SINGLE y 1.325 0.0125 1.325 0.0125 -5QF C1 C2 DOUBLE y 1.396 0.0121 1.396 0.0121 -5QF S9 C10 SINGLE n 1.809 0.0191 1.809 0.0191 -5QF C33 O34 SINGLE n 1.448 0.0156 1.448 0.0156 -5QF C5 S9 SINGLE n 1.772 0.0127 1.772 0.0127 -5QF C5 C6 DOUBLE y 1.412 0.0116 1.412 0.0116 -5QF C1 C6 SINGLE y 1.398 0.0110 1.398 0.0110 -5QF C1 C32 SINGLE n 1.508 0.0100 1.508 0.0100 -5QF C33 C37 SINGLE n 1.522 0.0100 1.522 0.0100 -5QF C32 C33 SINGLE n 1.517 0.0161 1.517 0.0161 -5QF C33 C36 SINGLE n 1.522 0.0100 1.522 0.0100 -5QF C6 C7 SINGLE n 1.439 0.0100 1.439 0.0100 -5QF C7 N8 TRIPLE n 1.149 0.0200 1.149 0.0200 -5QF C10 H1 SINGLE n 1.089 0.0100 0.981 0.0167 -5QF C10 H2 SINGLE n 1.089 0.0100 0.981 0.0167 -5QF C11 H3 SINGLE n 1.089 0.0100 0.981 0.0102 -5QF C11 H4 SINGLE n 1.089 0.0100 0.981 0.0102 -5QF C13 H5 SINGLE n 1.082 0.0130 0.943 0.0173 -5QF C14 H6 SINGLE n 1.082 0.0130 0.944 0.0200 -5QF C17 H7 SINGLE n 1.082 0.0130 0.945 0.0164 -5QF C20 H8 SINGLE n 1.089 0.0100 0.971 0.0157 -5QF C20 H9 SINGLE n 1.089 0.0100 0.971 0.0157 -5QF C20 H10 SINGLE n 1.089 0.0100 0.971 0.0157 -5QF C21 H11 SINGLE n 1.089 0.0100 0.971 0.0157 -5QF C21 H12 SINGLE n 1.089 0.0100 0.971 0.0157 -5QF C21 H13 SINGLE n 1.089 0.0100 0.971 0.0157 -5QF C23 H14 SINGLE n 1.089 0.0100 0.987 0.0100 -5QF C23 H15 SINGLE n 1.089 0.0100 0.987 0.0100 -5QF C24 H16 SINGLE n 1.089 0.0100 0.978 0.0109 -5QF C24 H17 SINGLE n 1.089 0.0100 0.978 0.0109 -5QF C26 H19 SINGLE n 1.089 0.0100 0.978 0.0109 -5QF C26 H20 SINGLE n 1.089 0.0100 0.978 0.0109 -5QF C27 H21 SINGLE n 1.089 0.0100 0.987 0.0100 -5QF C27 H22 SINGLE n 1.089 0.0100 0.987 0.0100 -5QF C28 H23 SINGLE n 1.089 0.0100 0.977 0.0152 -5QF C28 H24 SINGLE n 1.089 0.0100 0.977 0.0152 -5QF C29 H25 SINGLE n 1.089 0.0100 0.981 0.0174 -5QF C29 H26 SINGLE n 1.089 0.0100 0.981 0.0174 -5QF C31 H27 SINGLE n 1.089 0.0100 0.971 0.0146 -5QF C31 H28 SINGLE n 1.089 0.0100 0.971 0.0146 -5QF C31 H29 SINGLE n 1.089 0.0100 0.971 0.0146 -5QF C32 H30 SINGLE n 1.089 0.0100 0.982 0.0193 -5QF C32 H31 SINGLE n 1.089 0.0100 0.982 0.0193 -5QF C35 H32 SINGLE n 1.089 0.0100 0.978 0.0110 -5QF C35 H33 SINGLE n 1.089 0.0100 0.978 0.0110 -5QF C36 H34 SINGLE n 1.089 0.0100 0.971 0.0171 -5QF C36 H35 SINGLE n 1.089 0.0100 0.971 0.0171 -5QF C36 H36 SINGLE n 1.089 0.0100 0.971 0.0171 -5QF C37 H37 SINGLE n 1.089 0.0100 0.971 0.0171 -5QF C37 H38 SINGLE n 1.089 0.0100 0.971 0.0171 -5QF C37 H39 SINGLE n 1.089 0.0100 0.971 0.0171 +5QF O30 C31 SINGLE n 1.413 0.0146 1.413 0.0146 +5QF C29 O30 SINGLE n 1.410 0.0200 1.410 0.0200 +5QF C28 C29 SINGLE n 1.511 0.0150 1.511 0.0150 +5QF O19 C21 SINGLE n 1.424 0.0142 1.424 0.0142 +5QF O18 C20 SINGLE n 1.424 0.0142 1.424 0.0142 +5QF N25 C28 SINGLE n 1.471 0.0100 1.471 0.0100 +5QF C16 O18 SINGLE n 1.369 0.0100 1.369 0.0100 +5QF C15 O19 SINGLE n 1.364 0.0100 1.364 0.0100 +5QF N25 C26 SINGLE n 1.453 0.0200 1.453 0.0200 +5QF C24 N25 SINGLE n 1.453 0.0200 1.453 0.0200 +5QF C15 C16 DOUBLE y 1.407 0.0100 1.407 0.0100 +5QF C16 C17 SINGLE y 1.386 0.0100 1.386 0.0100 +5QF C14 C15 SINGLE y 1.386 0.0102 1.386 0.0102 +5QF C26 C27 SINGLE n 1.512 0.0100 1.512 0.0100 +5QF C23 C24 SINGLE n 1.512 0.0100 1.512 0.0100 +5QF C12 C17 DOUBLE y 1.389 0.0107 1.389 0.0107 +5QF N22 C23 SINGLE n 1.463 0.0105 1.463 0.0105 +5QF N22 C27 SINGLE n 1.463 0.0105 1.463 0.0105 +5QF C13 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 +5QF C3 N22 SINGLE n 1.369 0.0200 1.369 0.0200 +5QF C12 C13 SINGLE y 1.390 0.0116 1.390 0.0116 +5QF C11 C12 SINGLE n 1.511 0.0103 1.511 0.0103 +5QF C3 N4 DOUBLE y 1.339 0.0118 1.339 0.0118 +5QF C2 C3 SINGLE y 1.398 0.0200 1.398 0.0200 +5QF C10 C11 SINGLE n 1.513 0.0157 1.513 0.0157 +5QF C2 C35 SINGLE n 1.500 0.0100 1.500 0.0100 +5QF O34 C35 SINGLE n 1.427 0.0114 1.427 0.0114 +5QF N4 C5 SINGLE y 1.330 0.0100 1.330 0.0100 +5QF C1 C2 DOUBLE y 1.395 0.0155 1.395 0.0155 +5QF S9 C10 SINGLE n 1.807 0.0125 1.807 0.0125 +5QF C33 O34 SINGLE n 1.430 0.0200 1.430 0.0200 +5QF C5 S9 SINGLE n 1.758 0.0100 1.758 0.0100 +5QF C5 C6 DOUBLE y 1.399 0.0100 1.399 0.0100 +5QF C1 C6 SINGLE y 1.403 0.0100 1.403 0.0100 +5QF C1 C32 SINGLE n 1.506 0.0100 1.506 0.0100 +5QF C33 C37 SINGLE n 1.521 0.0100 1.521 0.0100 +5QF C32 C33 SINGLE n 1.517 0.0175 1.517 0.0175 +5QF C33 C36 SINGLE n 1.521 0.0100 1.521 0.0100 +5QF C6 C7 SINGLE n 1.437 0.0100 1.437 0.0100 +5QF C7 N8 TRIPLE n 1.141 0.0200 1.141 0.0200 +5QF C10 H1 SINGLE n 1.092 0.0100 0.981 0.0200 +5QF C10 H2 SINGLE n 1.092 0.0100 0.981 0.0200 +5QF C11 H3 SINGLE n 1.092 0.0100 0.981 0.0100 +5QF C11 H4 SINGLE n 1.092 0.0100 0.981 0.0100 +5QF C13 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +5QF C14 H6 SINGLE n 1.085 0.0150 0.943 0.0178 +5QF C17 H7 SINGLE n 1.085 0.0150 0.945 0.0144 +5QF C20 H8 SINGLE n 1.092 0.0100 0.971 0.0159 +5QF C20 H9 SINGLE n 1.092 0.0100 0.971 0.0159 +5QF C20 H10 SINGLE n 1.092 0.0100 0.971 0.0159 +5QF C21 H11 SINGLE n 1.092 0.0100 0.971 0.0159 +5QF C21 H12 SINGLE n 1.092 0.0100 0.971 0.0159 +5QF C21 H13 SINGLE n 1.092 0.0100 0.971 0.0159 +5QF C23 H14 SINGLE n 1.092 0.0100 0.985 0.0100 +5QF C23 H15 SINGLE n 1.092 0.0100 0.985 0.0100 +5QF C24 H16 SINGLE n 1.092 0.0100 0.983 0.0115 +5QF C24 H17 SINGLE n 1.092 0.0100 0.983 0.0115 +5QF C26 H19 SINGLE n 1.092 0.0100 0.983 0.0115 +5QF C26 H20 SINGLE n 1.092 0.0100 0.983 0.0115 +5QF C27 H21 SINGLE n 1.092 0.0100 0.985 0.0100 +5QF C27 H22 SINGLE n 1.092 0.0100 0.985 0.0100 +5QF C28 H23 SINGLE n 1.092 0.0100 0.978 0.0107 +5QF C28 H24 SINGLE n 1.092 0.0100 0.978 0.0107 +5QF C29 H25 SINGLE n 1.092 0.0100 0.983 0.0114 +5QF C29 H26 SINGLE n 1.092 0.0100 0.983 0.0114 +5QF C31 H27 SINGLE n 1.092 0.0100 0.968 0.0164 +5QF C31 H28 SINGLE n 1.092 0.0100 0.968 0.0164 +5QF C31 H29 SINGLE n 1.092 0.0100 0.968 0.0164 +5QF C32 H30 SINGLE n 1.092 0.0100 0.977 0.0100 +5QF C32 H31 SINGLE n 1.092 0.0100 0.977 0.0100 +5QF C35 H32 SINGLE n 1.092 0.0100 0.979 0.0110 +5QF C35 H33 SINGLE n 1.092 0.0100 0.979 0.0110 +5QF C36 H34 SINGLE n 1.092 0.0100 0.972 0.0162 +5QF C36 H35 SINGLE n 1.092 0.0100 0.972 0.0162 +5QF C36 H36 SINGLE n 1.092 0.0100 0.972 0.0162 +5QF C37 H37 SINGLE n 1.092 0.0100 0.972 0.0162 +5QF C37 H38 SINGLE n 1.092 0.0100 0.972 0.0162 +5QF C37 H39 SINGLE n 1.092 0.0100 0.972 0.0162 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -191,148 +272,149 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5QF C2 C1 C6 119.346 1.50 -5QF C2 C1 C32 120.669 1.50 -5QF C6 C1 C32 119.985 1.82 -5QF C3 C2 C35 120.896 2.12 -5QF C3 C2 C1 119.717 1.50 -5QF C35 C2 C1 119.387 2.37 -5QF N22 C3 N4 117.230 1.50 -5QF N22 C3 C2 122.052 2.17 -5QF N4 C3 C2 120.718 1.50 -5QF C3 N4 C5 118.471 1.50 -5QF N4 C5 S9 117.414 3.00 -5QF N4 C5 C6 121.726 1.50 -5QF S9 C5 C6 120.861 2.83 -5QF C5 C6 C1 120.022 1.50 -5QF C5 C6 C7 119.286 1.50 -5QF C1 C6 C7 120.691 1.81 -5QF C6 C7 N8 177.968 1.50 -5QF C10 S9 C5 120.000 3.00 -5QF C11 C10 S9 112.239 3.00 -5QF C11 C10 H1 108.878 1.50 -5QF C11 C10 H2 108.878 1.50 -5QF S9 C10 H1 109.066 1.50 -5QF S9 C10 H2 109.066 1.50 -5QF H1 C10 H2 107.922 1.50 -5QF C12 C11 C10 114.018 1.72 -5QF C12 C11 H3 108.778 1.50 -5QF C12 C11 H4 108.778 1.50 -5QF C10 C11 H3 108.745 1.50 -5QF C10 C11 H4 108.745 1.50 -5QF H3 C11 H4 107.749 1.50 -5QF C17 C12 C13 118.552 1.50 -5QF C17 C12 C11 120.645 1.50 -5QF C13 C12 C11 120.803 1.50 -5QF C14 C13 C12 121.602 1.50 -5QF C14 C13 H5 119.145 1.50 -5QF C12 C13 H5 119.253 1.50 -5QF C15 C14 C13 119.824 1.50 -5QF C15 C14 H6 119.960 1.50 -5QF C13 C14 H6 120.217 1.50 -5QF O19 C15 C16 115.333 1.50 -5QF O19 C15 C14 125.050 1.50 -5QF C16 C15 C14 119.617 1.50 -5QF O18 C16 C15 115.493 1.50 -5QF O18 C16 C17 125.071 1.50 -5QF C15 C16 C17 119.436 1.50 -5QF C16 C17 C12 120.969 1.50 -5QF C16 C17 H7 119.556 1.50 -5QF C12 C17 H7 119.474 1.50 -5QF C20 O18 C16 117.276 1.50 -5QF C21 O19 C15 117.276 1.50 -5QF O18 C20 H8 109.428 1.50 -5QF O18 C20 H9 109.428 1.50 -5QF O18 C20 H10 109.428 1.50 -5QF H8 C20 H9 109.509 1.50 -5QF H8 C20 H10 109.509 1.50 -5QF H9 C20 H10 109.509 1.50 -5QF O19 C21 H11 109.428 1.50 -5QF O19 C21 H12 109.428 1.50 -5QF O19 C21 H13 109.428 1.50 -5QF H11 C21 H12 109.509 1.50 -5QF H11 C21 H13 109.509 1.50 -5QF H12 C21 H13 109.509 1.50 -5QF C23 N22 C27 111.358 1.58 -5QF C23 N22 C3 119.523 2.44 -5QF C27 N22 C3 119.523 2.44 -5QF C24 C23 N22 110.489 1.50 -5QF C24 C23 H14 109.514 1.50 -5QF C24 C23 H15 109.514 1.50 -5QF N22 C23 H14 109.603 1.50 -5QF N22 C23 H15 109.603 1.50 -5QF H14 C23 H15 108.196 1.50 -5QF N25 C24 C23 110.815 1.50 -5QF N25 C24 H16 109.491 1.50 -5QF N25 C24 H17 109.491 1.50 -5QF C23 C24 H16 109.482 1.50 -5QF C23 C24 H17 109.482 1.50 -5QF H16 C24 H17 108.187 1.50 -5QF C28 N25 C26 110.993 1.77 -5QF C28 N25 C24 110.993 1.77 -5QF C26 N25 C24 108.582 1.50 -5QF N25 C26 C27 110.815 1.50 -5QF N25 C26 H19 109.491 1.50 -5QF N25 C26 H20 109.491 1.50 -5QF C27 C26 H19 109.482 1.50 -5QF C27 C26 H20 109.482 1.50 -5QF H19 C26 H20 108.187 1.50 -5QF C26 C27 N22 110.489 1.50 -5QF C26 C27 H21 109.514 1.50 -5QF C26 C27 H22 109.514 1.50 -5QF N22 C27 H21 109.603 1.50 -5QF N22 C27 H22 109.603 1.50 -5QF H21 C27 H22 108.196 1.50 -5QF C29 C28 N25 113.936 1.71 -5QF C29 C28 H23 108.918 1.50 -5QF C29 C28 H24 108.918 1.50 -5QF N25 C28 H23 108.784 1.50 -5QF N25 C28 H24 108.784 1.50 -5QF H23 C28 H24 107.745 1.50 -5QF O30 C29 C28 108.926 2.01 -5QF O30 C29 H25 109.668 1.50 -5QF O30 C29 H26 109.668 1.50 -5QF C28 C29 H25 110.167 1.50 -5QF C28 C29 H26 110.167 1.50 -5QF H25 C29 H26 108.268 1.50 -5QF C31 O30 C29 112.326 2.21 -5QF O30 C31 H27 109.470 1.50 -5QF O30 C31 H28 109.470 1.50 -5QF O30 C31 H29 109.470 1.50 -5QF H27 C31 H28 109.532 1.53 -5QF H27 C31 H29 109.532 1.53 -5QF H28 C31 H29 109.532 1.53 -5QF C1 C32 C33 111.445 2.09 -5QF C1 C32 H30 109.223 1.50 -5QF C1 C32 H31 109.223 1.50 -5QF C33 C32 H30 109.200 1.50 -5QF C33 C32 H31 109.200 1.50 -5QF H30 C32 H31 107.873 1.50 -5QF O34 C33 C37 106.927 3.00 -5QF O34 C33 C32 110.767 1.50 -5QF O34 C33 C36 106.927 3.00 -5QF C37 C33 C32 111.163 2.25 -5QF C37 C33 C36 110.618 1.50 -5QF C32 C33 C36 111.163 2.25 -5QF C35 O34 C33 111.559 2.21 -5QF C2 C35 O34 111.532 1.59 -5QF C2 C35 H32 109.420 1.50 -5QF C2 C35 H33 109.420 1.50 -5QF O34 C35 H32 109.249 1.50 -5QF O34 C35 H33 109.249 1.50 -5QF H32 C35 H33 107.947 1.50 -5QF C33 C36 H34 109.663 1.50 -5QF C33 C36 H35 109.663 1.50 -5QF C33 C36 H36 109.663 1.50 -5QF H34 C36 H35 109.372 1.50 -5QF H34 C36 H36 109.372 1.50 -5QF H35 C36 H36 109.372 1.50 -5QF C33 C37 H37 109.663 1.50 -5QF C33 C37 H38 109.663 1.50 -5QF C33 C37 H39 109.663 1.50 -5QF H37 C37 H38 109.372 1.50 -5QF H37 C37 H39 109.372 1.50 -5QF H38 C37 H39 109.372 1.50 +5QF C2 C1 C6 119.722 1.50 +5QF C2 C1 C32 120.762 1.75 +5QF C6 C1 C32 119.516 1.50 +5QF C3 C2 C35 120.908 3.00 +5QF C3 C2 C1 119.367 1.50 +5QF C35 C2 C1 119.726 2.92 +5QF N22 C3 N4 117.367 1.50 +5QF N22 C3 C2 121.405 3.00 +5QF N4 C3 C2 121.228 1.50 +5QF C3 N4 C5 118.558 1.50 +5QF N4 C5 S9 119.088 3.00 +5QF N4 C5 C6 121.717 1.50 +5QF S9 C5 C6 119.195 1.50 +5QF C5 C6 C1 119.408 1.50 +5QF C5 C6 C7 119.928 1.50 +5QF C1 C6 C7 120.664 1.50 +5QF C6 C7 N8 180.000 3.00 +5QF C10 S9 C5 102.807 1.50 +5QF C11 C10 S9 112.865 3.00 +5QF C11 C10 H1 109.106 1.50 +5QF C11 C10 H2 109.106 1.50 +5QF S9 C10 H1 108.986 1.50 +5QF S9 C10 H2 108.986 1.50 +5QF H1 C10 H2 107.951 2.75 +5QF C12 C11 C10 114.029 2.99 +5QF C12 C11 H3 108.856 1.50 +5QF C12 C11 H4 108.856 1.50 +5QF C10 C11 H3 108.744 1.50 +5QF C10 C11 H4 108.744 1.50 +5QF H3 C11 H4 107.763 1.50 +5QF C17 C12 C13 118.622 1.50 +5QF C17 C12 C11 120.585 2.28 +5QF C13 C12 C11 120.793 1.50 +5QF C14 C13 C12 121.605 1.50 +5QF C14 C13 H5 119.137 1.50 +5QF C12 C13 H5 119.258 1.50 +5QF C15 C14 C13 119.839 1.50 +5QF C15 C14 H6 119.951 1.50 +5QF C13 C14 H6 120.210 1.50 +5QF O19 C15 C16 115.372 1.50 +5QF O19 C15 C14 125.036 1.50 +5QF C16 C15 C14 119.592 1.50 +5QF O18 C16 C15 115.513 1.50 +5QF O18 C16 C17 125.037 1.50 +5QF C15 C16 C17 119.450 1.50 +5QF C16 C17 C12 120.892 1.50 +5QF C16 C17 H7 119.571 1.50 +5QF C12 C17 H7 119.538 1.50 +5QF C20 O18 C16 117.201 1.50 +5QF C21 O19 C15 117.201 1.50 +5QF O18 C20 H8 109.437 1.50 +5QF O18 C20 H9 109.437 1.50 +5QF O18 C20 H10 109.437 1.50 +5QF H8 C20 H9 109.501 1.55 +5QF H8 C20 H10 109.501 1.55 +5QF H9 C20 H10 109.501 1.55 +5QF O19 C21 H11 109.437 1.50 +5QF O19 C21 H12 109.437 1.50 +5QF O19 C21 H13 109.437 1.50 +5QF H11 C21 H12 109.501 1.55 +5QF H11 C21 H13 109.501 1.55 +5QF H12 C21 H13 109.501 1.55 +5QF C23 N22 C27 113.941 3.00 +5QF C23 N22 C3 123.029 3.00 +5QF C27 N22 C3 123.029 3.00 +5QF C24 C23 N22 110.333 1.50 +5QF C24 C23 H14 109.538 1.50 +5QF C24 C23 H15 109.538 1.50 +5QF N22 C23 H14 109.612 1.50 +5QF N22 C23 H15 109.612 1.50 +5QF H14 C23 H15 108.159 1.50 +5QF N25 C24 C23 110.918 1.50 +5QF N25 C24 H16 109.441 1.50 +5QF N25 C24 H17 109.441 1.50 +5QF C23 C24 H16 109.480 1.50 +5QF C23 C24 H17 109.480 1.50 +5QF H16 C24 H17 108.210 1.50 +5QF C28 N25 C26 110.979 2.04 +5QF C28 N25 C24 110.979 2.04 +5QF C26 N25 C24 108.598 1.50 +5QF N25 C26 C27 110.918 1.50 +5QF N25 C26 H19 109.441 1.50 +5QF N25 C26 H20 109.441 1.50 +5QF C27 C26 H19 109.480 1.50 +5QF C27 C26 H20 109.480 1.50 +5QF H19 C26 H20 108.210 1.50 +5QF C26 C27 N22 110.333 1.50 +5QF C26 C27 H21 109.538 1.50 +5QF C26 C27 H22 109.538 1.50 +5QF N22 C27 H21 109.612 1.50 +5QF N22 C27 H22 109.612 1.50 +5QF H21 C27 H22 108.159 1.50 +5QF C29 C28 N25 113.793 2.89 +5QF C29 C28 H23 109.073 1.50 +5QF C29 C28 H24 109.073 1.50 +5QF N25 C28 H23 108.706 1.50 +5QF N25 C28 H24 108.706 1.50 +5QF H23 C28 H24 107.982 1.50 +5QF O30 C29 C28 108.941 2.25 +5QF O30 C29 H25 109.999 1.50 +5QF O30 C29 H26 109.999 1.50 +5QF C28 C29 H25 109.831 1.50 +5QF C28 C29 H26 109.831 1.50 +5QF H25 C29 H26 108.298 1.50 +5QF C31 O30 C29 112.279 1.50 +5QF O30 C31 H27 109.428 1.50 +5QF O30 C31 H28 109.428 1.50 +5QF O30 C31 H29 109.428 1.50 +5QF H27 C31 H28 109.526 2.98 +5QF H27 C31 H29 109.526 2.98 +5QF H28 C31 H29 109.526 2.98 +5QF C1 C32 C33 111.466 3.00 +5QF C1 C32 H30 109.215 1.50 +5QF C1 C32 H31 109.215 1.50 +5QF C33 C32 H30 108.538 2.10 +5QF C33 C32 H31 108.538 2.10 +5QF H30 C32 H31 107.850 1.50 +5QF O34 C33 C37 107.450 3.00 +5QF O34 C33 C32 111.713 3.00 +5QF O34 C33 C36 107.450 3.00 +5QF C37 C33 C32 110.536 2.35 +5QF C37 C33 C36 110.415 1.50 +5QF C32 C33 C36 110.536 2.35 +5QF C35 O34 C33 111.490 3.00 +5QF C2 C35 O34 111.959 2.27 +5QF C2 C35 H32 109.283 1.50 +5QF C2 C35 H33 109.283 1.50 +5QF O34 C35 H32 109.121 1.50 +5QF O34 C35 H33 109.121 1.50 +5QF H32 C35 H33 107.948 1.50 +5QF C33 C36 H34 109.463 1.50 +5QF C33 C36 H35 109.463 1.50 +5QF C33 C36 H36 109.463 1.50 +5QF H34 C36 H35 109.419 1.50 +5QF H34 C36 H36 109.419 1.50 +5QF H35 C36 H36 109.419 1.50 +5QF C33 C37 H37 109.463 1.50 +5QF C33 C37 H38 109.463 1.50 +5QF C33 C37 H39 109.463 1.50 +5QF H37 C37 H38 109.419 1.50 +5QF H37 C37 H39 109.419 1.50 +5QF H38 C37 H39 109.419 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -343,45 +425,45 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5QF const_21 C6 C1 C2 C3 0.000 10.0 2 -5QF sp2_sp3_25 C2 C1 C32 C33 0.000 10.0 6 -5QF const_42 C2 C1 C6 C7 180.000 10.0 2 -5QF sp2_sp3_20 C17 C12 C11 C10 -90.000 10.0 6 -5QF const_39 C11 C12 C13 C14 180.000 10.0 2 -5QF const_sp2_sp2_3 C11 C12 C17 C16 180.000 5.0 2 -5QF const_17 C12 C13 C14 C15 0.000 10.0 2 -5QF const_14 C13 C14 C15 O19 180.000 10.0 2 -5QF const_12 O19 C15 C16 O18 0.000 10.0 2 -5QF sp2_sp2_3 C16 C15 O19 C21 180.000 5.0 2 -5QF const_sp2_sp2_7 O18 C16 C17 C12 180.000 5.0 2 -5QF sp2_sp2_1 C15 C16 O18 C20 180.000 5.0 2 -5QF sp3_sp3_66 H8 C20 O18 C16 -60.000 10.0 3 -5QF sp3_sp3_62 H11 C21 O19 C15 -60.000 10.0 3 -5QF const_28 C35 C2 C3 N22 0.000 10.0 2 -5QF sp2_sp3_4 C3 C2 C35 O34 180.000 10.0 6 -5QF sp2_sp3_7 C27 N22 C23 C24 0.000 10.0 6 -5QF sp2_sp3_13 C23 N22 C27 C26 0.000 10.0 6 -5QF sp3_sp3_16 N22 C23 C24 N25 -60.000 10.0 3 -5QF sp3_sp3_26 C23 C24 N25 C28 180.000 10.0 3 -5QF sp3_sp3_32 C27 C26 N25 C28 60.000 10.0 3 -5QF sp3_sp3_70 C29 C28 N25 C26 -60.000 10.0 3 -5QF sp3_sp3_37 N25 C26 C27 N22 60.000 10.0 3 -5QF sp3_sp3_52 N25 C28 C29 O30 180.000 10.0 3 -5QF sp3_sp3_49 C28 C29 O30 C31 180.000 10.0 3 -5QF sp3_sp3_46 H27 C31 O30 C29 180.000 10.0 3 -5QF sp2_sp2_7 N4 C3 N22 C23 0.000 5.0 2 -5QF const_30 N22 C3 N4 C5 180.000 10.0 2 -5QF sp3_sp3_8 C1 C32 C33 C37 180.000 10.0 3 -5QF sp3_sp3_6 C37 C33 O34 C35 60.000 10.0 3 -5QF sp3_sp3_102 C37 C33 C36 H34 -60.000 10.0 3 -5QF sp3_sp3_93 C36 C33 C37 H37 -60.000 10.0 3 -5QF sp3_sp3_1 C2 C35 O34 C33 60.000 10.0 3 -5QF const_32 S9 C5 N4 C3 180.000 10.0 2 -5QF const_36 S9 C5 C6 C7 0.000 10.0 2 -5QF sp2_sp2_9 N4 C5 S9 C10 180.000 5.0 2 -5QF other_tor_1 N8 C7 C6 C5 90.000 10.0 1 -5QF sp3_sp3_84 C11 C10 S9 C5 180.000 10.0 3 -5QF sp3_sp3_75 S9 C10 C11 C12 180.000 10.0 3 +5QF const_0 C6 C1 C2 C3 0.000 0.0 1 +5QF sp2_sp3_1 C2 C1 C32 C33 0.000 20.0 6 +5QF const_1 C2 C1 C6 C7 180.000 0.0 1 +5QF sp2_sp3_2 C17 C12 C11 C10 -90.000 20.0 6 +5QF const_2 C11 C12 C13 C14 180.000 0.0 1 +5QF const_3 C11 C12 C17 C16 180.000 0.0 1 +5QF const_4 C12 C13 C14 C15 0.000 0.0 1 +5QF const_5 C13 C14 C15 O19 180.000 0.0 1 +5QF const_6 O19 C15 C16 O18 0.000 0.0 1 +5QF sp2_sp2_1 C16 C15 O19 C21 180.000 5.0 2 +5QF const_7 O18 C16 C17 C12 180.000 0.0 1 +5QF sp2_sp2_2 C15 C16 O18 C20 180.000 5.0 2 +5QF sp2_sp3_3 H8 C20 O18 C16 -60.000 20.0 3 +5QF sp2_sp3_4 H11 C21 O19 C15 -60.000 20.0 3 +5QF const_8 C35 C2 C3 N22 0.000 0.0 1 +5QF sp2_sp3_5 C3 C2 C35 O34 180.000 20.0 6 +5QF sp2_sp3_6 C27 N22 C23 C24 0.000 20.0 6 +5QF sp2_sp3_7 C23 N22 C27 C26 0.000 20.0 6 +5QF sp3_sp3_1 N22 C23 C24 N25 -60.000 10.0 3 +5QF sp3_sp3_2 C23 C24 N25 C28 180.000 10.0 3 +5QF sp3_sp3_3 C27 C26 N25 C28 60.000 10.0 3 +5QF sp3_sp3_4 C29 C28 N25 C26 -60.000 10.0 3 +5QF sp3_sp3_5 N25 C26 C27 N22 60.000 10.0 3 +5QF sp3_sp3_6 N25 C28 C29 O30 180.000 10.0 3 +5QF sp3_sp3_7 C28 C29 O30 C31 180.000 10.0 3 +5QF sp3_sp3_8 H27 C31 O30 C29 180.000 10.0 3 +5QF sp2_sp2_3 N4 C3 N22 C23 0.000 5.0 2 +5QF const_9 N22 C3 N4 C5 180.000 0.0 1 +5QF sp3_sp3_9 C1 C32 C33 C37 180.000 10.0 3 +5QF sp3_sp3_10 C37 C33 O34 C35 60.000 10.0 3 +5QF sp3_sp3_11 C37 C33 C36 H34 -60.000 10.0 3 +5QF sp3_sp3_12 C36 C33 C37 H37 -60.000 10.0 3 +5QF sp3_sp3_13 C2 C35 O34 C33 60.000 10.0 3 +5QF const_10 S9 C5 N4 C3 180.000 0.0 1 +5QF const_11 S9 C5 C6 C7 0.000 0.0 1 +5QF sp2_sp2_4 N4 C5 S9 C10 180.000 5.0 2 +5QF sp2_sp3_8 C11 C10 S9 C5 180.000 20.0 3 +5QF sp3_sp3_14 S9 C10 C11 C12 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -390,54 +472,91 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -5QF chir_1 N25 C28 C26 C24 both -5QF chir_2 C33 O34 C32 C37 both +5QF chir_1 N25 C28 C26 C24 both +5QF chir_2 C33 O34 C32 C37 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5QF plan-1 C1 0.020 -5QF plan-1 C2 0.020 -5QF plan-1 C3 0.020 -5QF plan-1 C32 0.020 -5QF plan-1 C35 0.020 -5QF plan-1 C5 0.020 -5QF plan-1 C6 0.020 -5QF plan-1 C7 0.020 -5QF plan-1 N22 0.020 -5QF plan-1 N4 0.020 -5QF plan-1 S9 0.020 -5QF plan-2 C11 0.020 -5QF plan-2 C12 0.020 -5QF plan-2 C13 0.020 -5QF plan-2 C14 0.020 -5QF plan-2 C15 0.020 -5QF plan-2 C16 0.020 -5QF plan-2 C17 0.020 -5QF plan-2 H5 0.020 -5QF plan-2 H6 0.020 -5QF plan-2 H7 0.020 -5QF plan-2 O18 0.020 -5QF plan-2 O19 0.020 +5QF plan-1 C1 0.020 +5QF plan-1 C2 0.020 +5QF plan-1 C3 0.020 +5QF plan-1 C32 0.020 +5QF plan-1 C35 0.020 +5QF plan-1 C5 0.020 +5QF plan-1 C6 0.020 +5QF plan-1 C7 0.020 +5QF plan-1 N22 0.020 +5QF plan-1 N4 0.020 +5QF plan-1 S9 0.020 +5QF plan-2 C11 0.020 +5QF plan-2 C12 0.020 +5QF plan-2 C13 0.020 +5QF plan-2 C14 0.020 +5QF plan-2 C15 0.020 +5QF plan-2 C16 0.020 +5QF plan-2 C17 0.020 +5QF plan-2 H5 0.020 +5QF plan-2 H6 0.020 +5QF plan-2 H7 0.020 +5QF plan-2 O18 0.020 +5QF plan-2 O19 0.020 +5QF plan-3 C23 0.020 +5QF plan-3 C27 0.020 +5QF plan-3 C3 0.020 +5QF plan-3 N22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5QF ring-1 C1 YES +5QF ring-1 C2 YES +5QF ring-1 C3 YES +5QF ring-1 N4 YES +5QF ring-1 C5 YES +5QF ring-1 C6 YES +5QF ring-2 C1 NO +5QF ring-2 C2 NO +5QF ring-2 C32 NO +5QF ring-2 C33 NO +5QF ring-2 O34 NO +5QF ring-2 C35 NO +5QF ring-3 C12 YES +5QF ring-3 C13 YES +5QF ring-3 C14 YES +5QF ring-3 C15 YES +5QF ring-3 C16 YES +5QF ring-3 C17 YES +5QF ring-4 N22 NO +5QF ring-4 C23 NO +5QF ring-4 C24 NO +5QF ring-4 N25 NO +5QF ring-4 C26 NO +5QF ring-4 C27 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5QF InChI InChI 1.03 InChI=1S/C28H38N4O4S/c1-28(2)17-21-22(18-29)27(37-15-8-20-6-7-24(34-4)25(16-20)35-5)30-26(23(21)19-36-28)32-11-9-31(10-12-32)13-14-33-3/h6-7,16H,8-15,17,19H2,1-5H3 -5QF InChIKey InChI 1.03 PJMAUCHUUURBGI-UHFFFAOYSA-N -5QF SMILES_CANONICAL CACTVS 3.385 COCCN1CCN(CC1)c2nc(SCCc3ccc(OC)c(OC)c3)c(C#N)c4CC(C)(C)OCc24 -5QF SMILES CACTVS 3.385 COCCN1CCN(CC1)c2nc(SCCc3ccc(OC)c(OC)c3)c(C#N)c4CC(C)(C)OCc24 -5QF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 CC1(Cc2c(c(nc(c2C#N)SCCc3ccc(c(c3)OC)OC)N4CCN(CC4)CCOC)CO1)C -5QF SMILES "OpenEye OEToolkits" 2.0.4 CC1(Cc2c(c(nc(c2C#N)SCCc3ccc(c(c3)OC)OC)N4CCN(CC4)CCOC)CO1)C +5QF InChI InChI 1.03 "InChI=1S/C28H38N4O4S/c1-28(2)17-21-22(18-29)27(37-15-8-20-6-7-24(34-4)25(16-20)35-5)30-26(23(21)19-36-28)32-11-9-31(10-12-32)13-14-33-3/h6-7,16H,8-15,17,19H2,1-5H3" +5QF InChIKey InChI 1.03 PJMAUCHUUURBGI-UHFFFAOYSA-N +5QF SMILES_CANONICAL CACTVS 3.385 "COCCN1CCN(CC1)c2nc(SCCc3ccc(OC)c(OC)c3)c(C#N)c4CC(C)(C)OCc24" +5QF SMILES CACTVS 3.385 "COCCN1CCN(CC1)c2nc(SCCc3ccc(OC)c(OC)c3)c(C#N)c4CC(C)(C)OCc24" +5QF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC1(Cc2c(c(nc(c2C#N)SCCc3ccc(c(c3)OC)OC)N4CCN(CC4)CCOC)CO1)C" +5QF SMILES "OpenEye OEToolkits" 2.0.4 "CC1(Cc2c(c(nc(c2C#N)SCCc3ccc(c(c3)OC)OC)N4CCN(CC4)CCOC)CO1)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5QF acedrg 243 "dictionary generator" -5QF acedrg_database 11 "data source" -5QF rdkit 2017.03.2 "Chemoinformatics tool" -5QF refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5QF acedrg 326 "dictionary generator" +5QF acedrg_database 12 "data source" +5QF rdkit 2023.03.3 "Chemoinformatics tool" +5QF servalcat 0.4.120 'optimization tool' diff --git a/5/5QG.cif b/5/5QG.cif index 8b051c860..47202d277 100644 --- a/5/5QG.cif +++ b/5/5QG.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,144 +7,207 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5QG 5QG 3,3-dimethyl-8-morpholin-4-yl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile NON-POLYMER 56 29 . -# +5QG 5QG "3,3-dimethyl-8-morpholin-4-yl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile" NON-POLYMER 56 29 . + data_comp_5QG -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5QG N1 N NSP 0 10.403 18.033 11.858 -5QG C1 C CSP 0 10.416 18.093 10.711 -5QG C2 C CR6 0 10.433 18.118 9.270 -5QG C7 C CR6 0 11.021 17.039 8.566 -5QG N6 N NRD6 0 11.073 17.007 7.235 -5QG C5 C CR6 0 10.540 18.011 6.512 -5QG N17 N NT 0 10.633 17.901 5.133 -5QG C22 C CH2 0 11.763 18.506 4.424 -5QG C21 C CH2 0 11.364 18.818 3.001 -5QG O20 O O2 0 10.884 17.660 2.321 -5QG C19 C CH2 0 9.765 17.099 3.004 -5QG C18 C CH2 0 10.102 16.730 4.429 -5QG C4 C CR66 0 9.924 19.124 7.138 -5QG O8 O O2 0 8.525 21.153 7.049 -5QG C30 C CT 0 9.020 21.563 8.357 -5QG C6 C CH2 0 9.231 20.350 9.254 -5QG C3 C CR66 0 9.875 19.181 8.541 -5QG S8 S S2 0 11.765 15.662 9.398 -5QG C9 C CH2 0 13.546 15.797 9.677 -5QG C10 C CH2 0 14.307 15.929 8.375 -5QG C11 C CR6 0 15.697 16.507 8.519 -5QG C16 C CR16 0 16.808 15.676 8.598 -5QG C15 C CR16 0 18.085 16.206 8.727 -5QG C14 C CR16 0 18.267 17.571 8.775 -5QG C13 C CR16 0 17.175 18.411 8.695 -5QG C12 C CR16 0 15.896 17.882 8.567 -5QG C17 C CH2 0 9.345 20.242 6.304 -5QG C20 C CH3 0 7.930 22.459 8.929 -5QG C23 C CH3 0 10.311 22.355 8.179 -5QG H1 H H 0 12.039 19.333 4.879 -5QG H2 H H 0 12.525 17.885 4.426 -5QG H3 H H 0 12.139 19.175 2.520 -5QG H4 H H 0 10.665 19.504 3.004 -5QG H5 H H 0 9.467 16.298 2.525 -5QG H6 H H 0 9.029 17.746 3.003 -5QG H7 H H 0 9.295 16.404 4.886 -5QG H8 H H 0 10.772 16.010 4.435 -5QG H9 H H 0 8.364 20.062 9.616 -5QG H10 H H 0 9.795 20.618 10.012 -5QG H11 H H 0 13.861 15.001 10.156 -5QG H12 H H 0 13.726 16.582 10.237 -5QG H13 H H 0 13.792 16.500 7.766 -5QG H14 H H 0 14.376 15.041 7.962 -5QG H15 H H 0 16.691 14.739 8.566 -5QG H16 H H 0 18.831 15.629 8.781 -5QG H17 H H 0 19.136 17.931 8.863 -5QG H18 H H 0 17.295 19.346 8.728 -5QG H19 H H 0 15.153 18.462 8.513 -5QG H20 H H 0 8.804 19.855 5.587 -5QG H21 H H 0 10.075 20.739 5.884 -5QG H22 H H 0 8.050 22.547 9.889 -5QG H23 H H 0 7.058 22.070 8.751 -5QG H24 H H 0 7.978 23.338 8.518 -5QG H25 H H 0 11.065 21.747 8.115 -5QG H26 H H 0 10.440 22.945 8.939 -5QG H27 H H 0 10.258 22.885 7.367 +5QG N1 N1 N NSP 0 1.646 -4.081 -1.697 +5QG C1 C1 C CSP 0 0.969 -3.191 -1.472 +5QG C2 C2 C CR6 0 0.114 -2.070 -1.188 +5QG C7 C3 C CR6 0 0.561 -0.782 -1.492 +5QG N6 N2 N N20 0 -0.206 0.287 -1.287 +5QG C5 C4 C CR6 0 -1.400 0.199 -0.674 +5QG N17 N3 N NH0 0 -2.078 1.435 -0.526 +5QG C22 C5 C CH2 0 -2.611 1.933 0.754 +5QG C21 C6 C CH2 0 -1.886 3.195 1.168 +5QG O20 O1 O O2 0 -1.895 4.189 0.138 +5QG C19 C7 C CH2 0 -1.385 3.710 -1.110 +5QG C18 C8 C CH2 0 -2.105 2.465 -1.580 +5QG C4 C9 C CR66 0 -1.939 -1.098 -0.358 +5QG O8 O2 O O2 0 -3.217 -2.422 1.284 +5QG C30 C10 C CT 0 -2.458 -3.633 1.072 +5QG C6 C11 C CH2 0 -1.669 -3.610 -0.257 +5QG C3 C12 C CR66 0 -1.154 -2.233 -0.609 +5QG S8 S1 S S2 0 2.157 -0.623 -2.223 +5QG C9 C13 C CH2 0 2.301 1.105 -2.750 +5QG C10 C14 C CH2 0 2.457 2.173 -1.679 +5QG C11 C15 C CR6 0 3.397 1.883 -0.529 +5QG C16 C16 C CR16 0 2.925 1.359 0.671 +5QG C15 C17 C CR16 0 3.789 1.105 1.725 +5QG C14 C18 C CR16 0 5.129 1.382 1.603 +5QG C13 C19 C CR16 0 5.614 1.911 0.430 +5QG C12 C20 C CR16 0 4.756 2.164 -0.629 +5QG C17 C21 C CH2 0 -3.276 -1.430 0.251 +5QG C20 C22 C CH3 0 -1.523 -3.679 2.281 +5QG C23 C23 C CH3 0 -3.477 -4.770 1.125 +5QG H1 H1 H H 0 -3.572 2.115 0.667 +5QG H2 H2 H H 0 -2.492 1.250 1.449 +5QG H3 H3 H H 0 -2.319 3.562 1.966 +5QG H4 H4 H H 0 -0.960 2.974 1.403 +5QG H5 H5 H H 0 -0.428 3.518 -1.020 +5QG H6 H6 H H 0 -1.488 4.411 -1.785 +5QG H7 H7 H H 0 -1.677 2.126 -2.396 +5QG H8 H8 H H 0 -3.036 2.689 -1.800 +5QG H9 H9 H H 0 -0.924 -4.237 -0.179 +5QG H10 H10 H H 0 -2.241 -3.928 -0.985 +5QG H11 H11 H H 0 3.063 1.173 -3.364 +5QG H12 H12 H H 0 1.513 1.325 -3.291 +5QG H13 H13 H H 0 2.759 2.996 -2.120 +5QG H14 H14 H H 0 1.568 2.360 -1.309 +5QG H15 H15 H H 0 2.006 1.163 0.763 +5QG H16 H16 H H 0 3.454 0.742 2.529 +5QG H17 H17 H H 0 5.715 1.209 2.322 +5QG H18 H18 H H 0 6.534 2.101 0.344 +5QG H19 H19 H H 0 5.098 2.528 -1.430 +5QG H20 H20 H H 0 -3.881 -1.743 -0.454 +5QG H21 H21 H H 0 -3.672 -0.621 0.627 +5QG H22 H22 H H 0 -1.020 -4.513 2.279 +5QG H23 H23 H H 0 -2.044 -3.620 3.101 +5QG H24 H24 H H 0 -0.903 -2.930 2.243 +5QG H25 H25 H H 0 -3.988 -4.714 1.951 +5QG H26 H26 H H 0 -3.018 -5.627 1.085 +5QG H27 H27 H H 0 -4.086 -4.696 0.370 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5QG N1 N(CC[6a]) +5QG C1 C(C[6a]C[6,6a]C[6a])(N) +5QG C2 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]N[6a]S)(CN){1|C<3>,2|C<4>,2|H<1>} +5QG C7 C[6a](C[6a]C[6,6a]C)(N[6a]C[6a])(SC){1|C<3>,1|C<4>,1|N<3>} +5QG N6 N[6a](C[6a]C[6,6a]N[6])(C[6a]C[6a]S){1|C<2>,1|C<3>,3|C<4>} +5QG C5 C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a])(N[6]C[6]2){1|C<3>,1|O<2>,1|S<2>,3|C<4>,6|H<1>} +5QG N17 N[6](C[6a]C[6,6a]N[6a])(C[6]C[6]HH)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>} +5QG C22 C[6](N[6]C[6a]C[6])(C[6]O[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,2|H<1>} +5QG C21 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +5QG O20 O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +5QG C19 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +5QG C18 C[6](N[6]C[6a]C[6])(C[6]O[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,2|H<1>} +5QG C4 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]N[6a]N[6])(C[6]O[6]HH){1|C<2>,1|C<3>,2|H<1>,3|C<4>} +5QG O8 O[6](C[6]C[6,6a]HH)(C[6]C[6]CC){2|C<3>,2|H<1>} +5QG C30 C[6](C[6]C[6,6a]HH)(O[6]C[6])(CH3)2{2|C<3>,2|H<1>} +5QG C6 C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CC)(H)2{1|C<2>,1|C<4>,2|C<3>} +5QG C3 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]C)(C[6]C[6]HH){1|N<2>,1|N<3>,1|O<2>,1|S<2>,2|C<4>,2|H<1>} +5QG S8 S(C[6a]C[6a]N[6a])(CCHH) +5QG C9 C(CC[6a]HH)(SC[6a])(H)2 +5QG C10 C(C[6a]C[6a]2)(CHHS)(H)2 +5QG C11 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +5QG C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +5QG C15 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +5QG C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +5QG C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +5QG C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +5QG C17 C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{1|C<3>,1|N<2>,1|N<3>,3|C<4>} +5QG C20 C(C[6]C[6]O[6]C)(H)3 +5QG C23 C(C[6]C[6]O[6]C)(H)3 +5QG H1 H(C[6]C[6]N[6]H) +5QG H2 H(C[6]C[6]N[6]H) +5QG H3 H(C[6]C[6]O[6]H) +5QG H4 H(C[6]C[6]O[6]H) +5QG H5 H(C[6]C[6]O[6]H) +5QG H6 H(C[6]C[6]O[6]H) +5QG H7 H(C[6]C[6]N[6]H) +5QG H8 H(C[6]C[6]N[6]H) +5QG H9 H(C[6]C[6,6a]C[6]H) +5QG H10 H(C[6]C[6,6a]C[6]H) +5QG H11 H(CCHS) +5QG H12 H(CCHS) +5QG H13 H(CC[6a]CH) +5QG H14 H(CC[6a]CH) +5QG H15 H(C[6a]C[6a]2) +5QG H16 H(C[6a]C[6a]2) +5QG H17 H(C[6a]C[6a]2) +5QG H18 H(C[6a]C[6a]2) +5QG H19 H(C[6a]C[6a]2) +5QG H20 H(C[6]C[6,6a]O[6]H) +5QG H21 H(C[6]C[6,6a]O[6]H) +5QG H22 H(CC[6]HH) +5QG H23 H(CC[6]HH) +5QG H24 H(CC[6]HH) +5QG H25 H(CC[6]HH) +5QG H26 H(CC[6]HH) +5QG H27 H(CC[6]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5QG O20 C19 SINGLE n 1.423 0.0105 1.423 0.0105 -5QG C21 O20 SINGLE n 1.423 0.0105 1.423 0.0105 -5QG C19 C18 SINGLE n 1.508 0.0100 1.508 0.0100 -5QG C22 C21 SINGLE n 1.508 0.0100 1.508 0.0100 -5QG C14 C13 DOUBLE y 1.376 0.0124 1.376 0.0124 -5QG C13 C12 SINGLE y 1.386 0.0100 1.386 0.0100 -5QG C15 C14 SINGLE y 1.374 0.0127 1.374 0.0127 -5QG N17 C18 SINGLE n 1.463 0.0100 1.463 0.0100 -5QG N17 C22 SINGLE n 1.463 0.0100 1.463 0.0100 -5QG C11 C12 DOUBLE y 1.385 0.0111 1.385 0.0111 -5QG C16 C15 DOUBLE y 1.386 0.0100 1.386 0.0100 -5QG C5 N17 SINGLE n 1.377 0.0197 1.377 0.0197 -5QG C11 C16 SINGLE y 1.385 0.0111 1.385 0.0111 -5QG C10 C11 SINGLE n 1.513 0.0100 1.513 0.0100 -5QG N6 C5 DOUBLE y 1.339 0.0119 1.339 0.0119 -5QG C5 C4 SINGLE y 1.405 0.0135 1.405 0.0135 -5QG C4 C17 SINGLE n 1.503 0.0120 1.503 0.0120 -5QG O8 C17 SINGLE n 1.430 0.0100 1.430 0.0100 -5QG C9 C10 SINGLE n 1.512 0.0200 1.512 0.0200 -5QG C7 N6 SINGLE y 1.325 0.0125 1.325 0.0125 -5QG C4 C3 DOUBLE y 1.396 0.0121 1.396 0.0121 -5QG O8 C30 SINGLE n 1.448 0.0156 1.448 0.0156 -5QG S8 C9 SINGLE n 1.809 0.0191 1.809 0.0191 -5QG C7 S8 SINGLE n 1.772 0.0127 1.772 0.0127 -5QG C2 C7 DOUBLE y 1.412 0.0116 1.412 0.0116 -5QG C2 C3 SINGLE y 1.398 0.0110 1.398 0.0110 -5QG C6 C3 SINGLE n 1.508 0.0100 1.508 0.0100 -5QG C30 C23 SINGLE n 1.522 0.0100 1.522 0.0100 -5QG C30 C20 SINGLE n 1.522 0.0100 1.522 0.0100 -5QG C30 C6 SINGLE n 1.517 0.0161 1.517 0.0161 -5QG C1 C2 SINGLE n 1.439 0.0100 1.439 0.0100 -5QG N1 C1 TRIPLE n 1.149 0.0200 1.149 0.0200 -5QG C22 H1 SINGLE n 1.089 0.0100 0.983 0.0140 -5QG C22 H2 SINGLE n 1.089 0.0100 0.983 0.0140 -5QG C21 H3 SINGLE n 1.089 0.0100 0.980 0.0155 -5QG C21 H4 SINGLE n 1.089 0.0100 0.980 0.0155 -5QG C19 H5 SINGLE n 1.089 0.0100 0.980 0.0155 -5QG C19 H6 SINGLE n 1.089 0.0100 0.980 0.0155 -5QG C18 H7 SINGLE n 1.089 0.0100 0.983 0.0140 -5QG C18 H8 SINGLE n 1.089 0.0100 0.983 0.0140 -5QG C6 H9 SINGLE n 1.089 0.0100 0.982 0.0193 -5QG C6 H10 SINGLE n 1.089 0.0100 0.982 0.0193 -5QG C9 H11 SINGLE n 1.089 0.0100 0.981 0.0167 -5QG C9 H12 SINGLE n 1.089 0.0100 0.981 0.0167 -5QG C10 H13 SINGLE n 1.089 0.0100 0.981 0.0102 -5QG C10 H14 SINGLE n 1.089 0.0100 0.981 0.0102 -5QG C16 H15 SINGLE n 1.082 0.0130 0.944 0.0174 -5QG C15 H16 SINGLE n 1.082 0.0130 0.944 0.0175 -5QG C14 H17 SINGLE n 1.082 0.0130 0.944 0.0161 -5QG C13 H18 SINGLE n 1.082 0.0130 0.944 0.0175 -5QG C12 H19 SINGLE n 1.082 0.0130 0.944 0.0174 -5QG C17 H20 SINGLE n 1.089 0.0100 0.978 0.0110 -5QG C17 H21 SINGLE n 1.089 0.0100 0.978 0.0110 -5QG C20 H22 SINGLE n 1.089 0.0100 0.971 0.0171 -5QG C20 H23 SINGLE n 1.089 0.0100 0.971 0.0171 -5QG C20 H24 SINGLE n 1.089 0.0100 0.971 0.0171 -5QG C23 H25 SINGLE n 1.089 0.0100 0.971 0.0171 -5QG C23 H26 SINGLE n 1.089 0.0100 0.971 0.0171 -5QG C23 H27 SINGLE n 1.089 0.0100 0.971 0.0171 +5QG O20 C19 SINGLE n 1.423 0.0108 1.423 0.0108 +5QG C21 O20 SINGLE n 1.423 0.0108 1.423 0.0108 +5QG C19 C18 SINGLE n 1.506 0.0123 1.506 0.0123 +5QG C22 C21 SINGLE n 1.506 0.0123 1.506 0.0123 +5QG C14 C13 DOUBLE y 1.376 0.0151 1.376 0.0151 +5QG C13 C12 SINGLE y 1.386 0.0131 1.386 0.0131 +5QG C15 C14 SINGLE y 1.375 0.0155 1.375 0.0155 +5QG N17 C18 SINGLE n 1.463 0.0100 1.463 0.0100 +5QG N17 C22 SINGLE n 1.463 0.0100 1.463 0.0100 +5QG C11 C12 DOUBLE y 1.390 0.0116 1.390 0.0116 +5QG C16 C15 DOUBLE y 1.386 0.0131 1.386 0.0131 +5QG C5 N17 SINGLE n 1.369 0.0200 1.369 0.0200 +5QG C11 C16 SINGLE y 1.390 0.0116 1.390 0.0116 +5QG C10 C11 SINGLE n 1.511 0.0103 1.511 0.0103 +5QG N6 C5 DOUBLE y 1.339 0.0118 1.339 0.0118 +5QG C5 C4 SINGLE y 1.398 0.0200 1.398 0.0200 +5QG C4 C17 SINGLE n 1.500 0.0100 1.500 0.0100 +5QG O8 C17 SINGLE n 1.427 0.0114 1.427 0.0114 +5QG C9 C10 SINGLE n 1.513 0.0157 1.513 0.0157 +5QG C7 N6 SINGLE y 1.330 0.0100 1.330 0.0100 +5QG C4 C3 DOUBLE y 1.395 0.0155 1.395 0.0155 +5QG O8 C30 SINGLE n 1.430 0.0200 1.430 0.0200 +5QG S8 C9 SINGLE n 1.807 0.0125 1.807 0.0125 +5QG C7 S8 SINGLE n 1.758 0.0100 1.758 0.0100 +5QG C2 C7 DOUBLE y 1.399 0.0100 1.399 0.0100 +5QG C2 C3 SINGLE y 1.403 0.0100 1.403 0.0100 +5QG C6 C3 SINGLE n 1.506 0.0100 1.506 0.0100 +5QG C30 C23 SINGLE n 1.521 0.0100 1.521 0.0100 +5QG C30 C20 SINGLE n 1.521 0.0100 1.521 0.0100 +5QG C30 C6 SINGLE n 1.517 0.0175 1.517 0.0175 +5QG C1 C2 SINGLE n 1.437 0.0100 1.437 0.0100 +5QG N1 C1 TRIPLE n 1.141 0.0200 1.141 0.0200 +5QG C22 H1 SINGLE n 1.092 0.0100 0.982 0.0129 +5QG C22 H2 SINGLE n 1.092 0.0100 0.982 0.0129 +5QG C21 H3 SINGLE n 1.092 0.0100 0.979 0.0170 +5QG C21 H4 SINGLE n 1.092 0.0100 0.979 0.0170 +5QG C19 H5 SINGLE n 1.092 0.0100 0.979 0.0170 +5QG C19 H6 SINGLE n 1.092 0.0100 0.979 0.0170 +5QG C18 H7 SINGLE n 1.092 0.0100 0.982 0.0129 +5QG C18 H8 SINGLE n 1.092 0.0100 0.982 0.0129 +5QG C6 H9 SINGLE n 1.092 0.0100 0.977 0.0100 +5QG C6 H10 SINGLE n 1.092 0.0100 0.977 0.0100 +5QG C9 H11 SINGLE n 1.092 0.0100 0.981 0.0200 +5QG C9 H12 SINGLE n 1.092 0.0100 0.981 0.0200 +5QG C10 H13 SINGLE n 1.092 0.0100 0.981 0.0100 +5QG C10 H14 SINGLE n 1.092 0.0100 0.981 0.0100 +5QG C16 H15 SINGLE n 1.085 0.0150 0.944 0.0143 +5QG C15 H16 SINGLE n 1.085 0.0150 0.944 0.0180 +5QG C14 H17 SINGLE n 1.085 0.0150 0.944 0.0170 +5QG C13 H18 SINGLE n 1.085 0.0150 0.944 0.0180 +5QG C12 H19 SINGLE n 1.085 0.0150 0.944 0.0143 +5QG C17 H20 SINGLE n 1.092 0.0100 0.979 0.0110 +5QG C17 H21 SINGLE n 1.092 0.0100 0.979 0.0110 +5QG C20 H22 SINGLE n 1.092 0.0100 0.972 0.0162 +5QG C20 H23 SINGLE n 1.092 0.0100 0.972 0.0162 +5QG C20 H24 SINGLE n 1.092 0.0100 0.972 0.0162 +5QG C23 H25 SINGLE n 1.092 0.0100 0.972 0.0162 +5QG C23 H26 SINGLE n 1.092 0.0100 0.972 0.0162 +5QG C23 H27 SINGLE n 1.092 0.0100 0.972 0.0162 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -153,113 +215,114 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5QG C2 C1 N1 177.968 1.50 -5QG C7 C2 C3 120.022 1.50 -5QG C7 C2 C1 119.286 1.50 -5QG C3 C2 C1 120.691 1.81 -5QG N6 C7 S8 117.414 3.00 -5QG N6 C7 C2 121.726 1.50 -5QG S8 C7 C2 120.861 2.83 -5QG C5 N6 C7 118.471 1.50 -5QG N17 C5 N6 117.230 1.50 -5QG N17 C5 C4 122.052 2.17 -5QG N6 C5 C4 120.718 1.50 -5QG C18 N17 C22 111.358 1.58 -5QG C18 N17 C5 119.523 2.44 -5QG C22 N17 C5 119.523 2.44 -5QG C21 C22 N17 109.606 1.50 -5QG C21 C22 H1 109.720 1.50 -5QG C21 C22 H2 109.720 1.50 -5QG N17 C22 H1 109.603 1.50 -5QG N17 C22 H2 109.603 1.50 -5QG H1 C22 H2 108.247 1.50 -5QG O20 C21 C22 111.654 1.50 -5QG O20 C21 H3 109.195 1.50 -5QG O20 C21 H4 109.195 1.50 -5QG C22 C21 H3 109.316 1.50 -5QG C22 C21 H4 109.316 1.50 -5QG H3 C21 H4 108.175 1.50 -5QG C19 O20 C21 109.829 1.50 -5QG O20 C19 C18 111.654 1.50 -5QG O20 C19 H5 109.195 1.50 -5QG O20 C19 H6 109.195 1.50 -5QG C18 C19 H5 109.316 1.50 -5QG C18 C19 H6 109.316 1.50 -5QG H5 C19 H6 108.175 1.50 -5QG C19 C18 N17 109.606 1.50 -5QG C19 C18 H7 109.720 1.50 -5QG C19 C18 H8 109.720 1.50 -5QG N17 C18 H7 109.603 1.50 -5QG N17 C18 H8 109.603 1.50 -5QG H7 C18 H8 108.247 1.50 -5QG C5 C4 C17 120.896 2.12 -5QG C5 C4 C3 119.717 1.50 -5QG C17 C4 C3 119.387 2.37 -5QG C17 O8 C30 111.559 2.21 -5QG O8 C30 C23 106.927 3.00 -5QG O8 C30 C20 106.927 3.00 -5QG O8 C30 C6 110.767 1.50 -5QG C23 C30 C20 110.618 1.50 -5QG C23 C30 C6 111.163 2.25 -5QG C20 C30 C6 111.163 2.25 -5QG C3 C6 C30 111.445 2.09 -5QG C3 C6 H9 109.223 1.50 -5QG C3 C6 H10 109.223 1.50 -5QG C30 C6 H9 109.200 1.50 -5QG C30 C6 H10 109.200 1.50 -5QG H9 C6 H10 107.873 1.50 -5QG C4 C3 C2 119.346 1.50 -5QG C4 C3 C6 120.669 1.50 -5QG C2 C3 C6 119.985 1.82 -5QG C9 S8 C7 120.000 3.00 -5QG C10 C9 S8 112.239 3.00 -5QG C10 C9 H11 108.878 1.50 -5QG C10 C9 H12 108.878 1.50 -5QG S8 C9 H11 109.066 1.50 -5QG S8 C9 H12 109.066 1.50 -5QG H11 C9 H12 107.922 1.50 -5QG C11 C10 C9 114.018 1.72 -5QG C11 C10 H13 108.778 1.50 -5QG C11 C10 H14 108.778 1.50 -5QG C9 C10 H13 108.745 1.50 -5QG C9 C10 H14 108.745 1.50 -5QG H13 C10 H14 107.749 1.50 -5QG C12 C11 C16 118.060 1.50 -5QG C12 C11 C10 120.970 1.50 -5QG C16 C11 C10 120.970 1.50 -5QG C15 C16 C11 120.624 1.50 -5QG C15 C16 H15 119.786 1.50 -5QG C11 C16 H15 119.591 1.50 -5QG C14 C15 C16 120.325 1.50 -5QG C14 C15 H16 119.883 1.50 -5QG C16 C15 H16 119.792 1.50 -5QG C13 C14 C15 120.043 1.50 -5QG C13 C14 H17 119.979 1.50 -5QG C15 C14 H17 119.979 1.50 -5QG C14 C13 C12 120.325 1.50 -5QG C14 C13 H18 119.883 1.50 -5QG C12 C13 H18 119.792 1.50 -5QG C13 C12 C11 120.624 1.50 -5QG C13 C12 H19 119.786 1.50 -5QG C11 C12 H19 119.591 1.50 -5QG C4 C17 O8 111.532 1.59 -5QG C4 C17 H20 109.420 1.50 -5QG C4 C17 H21 109.420 1.50 -5QG O8 C17 H20 109.249 1.50 -5QG O8 C17 H21 109.249 1.50 -5QG H20 C17 H21 107.947 1.50 -5QG C30 C20 H22 109.663 1.50 -5QG C30 C20 H23 109.663 1.50 -5QG C30 C20 H24 109.663 1.50 -5QG H22 C20 H23 109.372 1.50 -5QG H22 C20 H24 109.372 1.50 -5QG H23 C20 H24 109.372 1.50 -5QG C30 C23 H25 109.663 1.50 -5QG C30 C23 H26 109.663 1.50 -5QG C30 C23 H27 109.663 1.50 -5QG H25 C23 H26 109.372 1.50 -5QG H25 C23 H27 109.372 1.50 -5QG H26 C23 H27 109.372 1.50 +5QG C2 C1 N1 180.000 3.00 +5QG C7 C2 C3 119.408 1.50 +5QG C7 C2 C1 119.928 1.50 +5QG C3 C2 C1 120.664 1.50 +5QG N6 C7 S8 119.088 3.00 +5QG N6 C7 C2 121.717 1.50 +5QG S8 C7 C2 119.195 1.50 +5QG C5 N6 C7 118.558 1.50 +5QG N17 C5 N6 117.367 1.50 +5QG N17 C5 C4 121.405 3.00 +5QG N6 C5 C4 121.228 1.50 +5QG C18 N17 C22 113.941 3.00 +5QG C18 N17 C5 123.029 3.00 +5QG C22 N17 C5 123.029 3.00 +5QG C21 C22 N17 109.575 1.50 +5QG C21 C22 H1 109.739 1.50 +5QG C21 C22 H2 109.739 1.50 +5QG N17 C22 H1 109.612 1.50 +5QG N17 C22 H2 109.612 1.50 +5QG H1 C22 H2 108.263 1.50 +5QG O20 C21 C22 111.667 1.50 +5QG O20 C21 H3 109.192 1.50 +5QG O20 C21 H4 109.192 1.50 +5QG C22 C21 H3 109.304 1.50 +5QG C22 C21 H4 109.304 1.50 +5QG H3 C21 H4 108.237 1.54 +5QG C19 O20 C21 109.840 1.50 +5QG O20 C19 C18 111.667 1.50 +5QG O20 C19 H5 109.192 1.50 +5QG O20 C19 H6 109.192 1.50 +5QG C18 C19 H5 109.304 1.50 +5QG C18 C19 H6 109.304 1.50 +5QG H5 C19 H6 108.237 1.54 +5QG C19 C18 N17 109.575 1.50 +5QG C19 C18 H7 109.739 1.50 +5QG C19 C18 H8 109.739 1.50 +5QG N17 C18 H7 109.612 1.50 +5QG N17 C18 H8 109.612 1.50 +5QG H7 C18 H8 108.263 1.50 +5QG C5 C4 C17 120.908 3.00 +5QG C5 C4 C3 119.367 1.50 +5QG C17 C4 C3 119.726 2.92 +5QG C17 O8 C30 111.490 3.00 +5QG O8 C30 C23 107.450 3.00 +5QG O8 C30 C20 107.450 3.00 +5QG O8 C30 C6 111.713 3.00 +5QG C23 C30 C20 110.415 1.50 +5QG C23 C30 C6 110.536 2.35 +5QG C20 C30 C6 110.536 2.35 +5QG C3 C6 C30 111.466 3.00 +5QG C3 C6 H9 109.215 1.50 +5QG C3 C6 H10 109.215 1.50 +5QG C30 C6 H9 108.538 2.10 +5QG C30 C6 H10 108.538 2.10 +5QG H9 C6 H10 107.850 1.50 +5QG C4 C3 C2 119.722 1.50 +5QG C4 C3 C6 120.762 1.75 +5QG C2 C3 C6 119.516 1.50 +5QG C9 S8 C7 102.807 1.50 +5QG C10 C9 S8 112.865 3.00 +5QG C10 C9 H11 109.106 1.50 +5QG C10 C9 H12 109.106 1.50 +5QG S8 C9 H11 108.986 1.50 +5QG S8 C9 H12 108.986 1.50 +5QG H11 C9 H12 107.951 2.75 +5QG C11 C10 C9 114.029 2.99 +5QG C11 C10 H13 108.856 1.50 +5QG C11 C10 H14 108.856 1.50 +5QG C9 C10 H13 108.744 1.50 +5QG C9 C10 H14 108.744 1.50 +5QG H13 C10 H14 107.763 1.50 +5QG C12 C11 C16 118.072 1.50 +5QG C12 C11 C10 120.963 1.50 +5QG C16 C11 C10 120.963 1.50 +5QG C15 C16 C11 120.673 1.50 +5QG C15 C16 H15 119.763 1.50 +5QG C11 C16 H15 119.564 1.50 +5QG C14 C15 C16 120.297 1.50 +5QG C14 C15 H16 119.907 1.50 +5QG C16 C15 H16 119.796 1.50 +5QG C13 C14 C15 119.995 1.50 +5QG C13 C14 H17 120.000 1.50 +5QG C15 C14 H17 120.000 1.50 +5QG C14 C13 C12 120.297 1.50 +5QG C14 C13 H18 119.907 1.50 +5QG C12 C13 H18 119.796 1.50 +5QG C13 C12 C11 120.673 1.50 +5QG C13 C12 H19 119.763 1.50 +5QG C11 C12 H19 119.564 1.50 +5QG C4 C17 O8 111.959 2.27 +5QG C4 C17 H20 109.283 1.50 +5QG C4 C17 H21 109.283 1.50 +5QG O8 C17 H20 109.121 1.50 +5QG O8 C17 H21 109.121 1.50 +5QG H20 C17 H21 107.948 1.50 +5QG C30 C20 H22 109.463 1.50 +5QG C30 C20 H23 109.463 1.50 +5QG C30 C20 H24 109.463 1.50 +5QG H22 C20 H23 109.419 1.50 +5QG H22 C20 H24 109.419 1.50 +5QG H23 C20 H24 109.419 1.50 +5QG C30 C23 H25 109.463 1.50 +5QG C30 C23 H26 109.463 1.50 +5QG C30 C23 H27 109.463 1.50 +5QG H25 C23 H26 109.419 1.50 +5QG H25 C23 H27 109.419 1.50 +5QG H26 C23 H27 109.419 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -270,37 +333,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5QG sp3_sp3_16 N17 C18 C19 O20 -60.000 10.0 3 -5QG const_33 C2 C3 C4 C5 0.000 10.0 2 -5QG sp2_sp3_4 C5 C4 C17 O8 180.000 10.0 6 -5QG sp3_sp3_6 C23 C30 O8 C17 180.000 10.0 3 -5QG sp3_sp3_1 C4 C17 O8 C30 -60.000 10.0 3 -5QG sp3_sp3_10 C23 C30 C6 C3 180.000 10.0 3 -5QG sp3_sp3_63 H22 C20 C30 C23 60.000 10.0 3 -5QG sp3_sp3_54 H25 C23 C30 C20 60.000 10.0 3 -5QG sp2_sp3_7 C4 C3 C6 C30 0.000 10.0 6 -5QG sp3_sp3_49 C10 C9 S8 C7 180.000 10.0 3 -5QG sp3_sp3_40 C11 C10 C9 S8 180.000 10.0 3 -5QG sp2_sp3_26 C12 C11 C10 C9 -90.000 10.0 6 -5QG other_tor_1 N1 C1 C2 C7 90.000 10.0 1 -5QG const_39 C10 C11 C16 C15 180.000 10.0 2 -5QG const_sp2_sp2_3 C10 C11 C12 C13 180.000 5.0 2 -5QG const_17 C14 C15 C16 C11 0.000 10.0 2 -5QG const_13 C13 C14 C15 C16 0.000 10.0 2 -5QG const_sp2_sp2_9 C12 C13 C14 C15 0.000 5.0 2 -5QG const_sp2_sp2_5 C11 C12 C13 C14 0.000 5.0 2 -5QG const_43 C1 C2 C3 C4 180.000 10.0 2 -5QG const_24 C1 C2 C7 S8 0.000 10.0 2 -5QG sp2_sp2_5 N6 C7 S8 C9 180.000 5.0 2 -5QG const_26 S8 C7 N6 C5 180.000 10.0 2 -5QG const_28 N17 C5 N6 C7 180.000 10.0 2 -5QG const_32 C17 C4 C5 N17 0.000 10.0 2 -5QG sp2_sp2_3 N6 C5 N17 C18 0.000 5.0 2 -5QG sp2_sp3_13 C22 N17 C18 C19 0.000 10.0 6 -5QG sp2_sp3_19 C18 N17 C22 C21 0.000 10.0 6 -5QG sp3_sp3_31 O20 C21 C22 N17 60.000 10.0 3 -5QG sp3_sp3_28 C22 C21 O20 C19 -60.000 10.0 3 -5QG sp3_sp3_25 C18 C19 O20 C21 60.000 10.0 3 +5QG sp3_sp3_1 N17 C18 C19 O20 -60.000 10.0 3 +5QG const_0 C2 C3 C4 C5 0.000 0.0 1 +5QG sp2_sp3_1 C5 C4 C17 O8 180.000 20.0 6 +5QG sp3_sp3_2 C23 C30 O8 C17 180.000 10.0 3 +5QG sp3_sp3_3 C4 C17 O8 C30 -60.000 10.0 3 +5QG sp3_sp3_4 C23 C30 C6 C3 180.000 10.0 3 +5QG sp3_sp3_5 H22 C20 C30 C23 60.000 10.0 3 +5QG sp3_sp3_6 H25 C23 C30 C20 60.000 10.0 3 +5QG sp2_sp3_2 C4 C3 C6 C30 0.000 20.0 6 +5QG sp2_sp3_3 C10 C9 S8 C7 180.000 20.0 3 +5QG sp3_sp3_7 C11 C10 C9 S8 180.000 10.0 3 +5QG sp2_sp3_4 C12 C11 C10 C9 -90.000 20.0 6 +5QG const_1 C10 C11 C16 C15 180.000 0.0 1 +5QG const_2 C10 C11 C12 C13 180.000 0.0 1 +5QG const_3 C14 C15 C16 C11 0.000 0.0 1 +5QG const_4 C13 C14 C15 C16 0.000 0.0 1 +5QG const_5 C12 C13 C14 C15 0.000 0.0 1 +5QG const_6 C11 C12 C13 C14 0.000 0.0 1 +5QG const_7 C1 C2 C3 C4 180.000 0.0 1 +5QG const_8 C1 C2 C7 S8 0.000 0.0 1 +5QG sp2_sp2_1 N6 C7 S8 C9 180.000 5.0 2 +5QG const_9 S8 C7 N6 C5 180.000 0.0 1 +5QG const_10 N17 C5 N6 C7 180.000 0.0 1 +5QG const_11 C17 C4 C5 N17 0.000 0.0 1 +5QG sp2_sp2_2 N6 C5 N17 C18 0.000 5.0 2 +5QG sp2_sp3_5 C22 N17 C18 C19 0.000 20.0 6 +5QG sp2_sp3_6 C18 N17 C22 C21 0.000 20.0 6 +5QG sp3_sp3_8 O20 C21 C22 N17 60.000 10.0 3 +5QG sp3_sp3_9 C22 C21 O20 C19 -60.000 10.0 3 +5QG sp3_sp3_10 C18 C19 O20 C21 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -309,53 +372,90 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -5QG chir_1 C30 O8 C6 C23 both +5QG chir_1 C30 O8 C6 C23 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5QG plan-1 C1 0.020 -5QG plan-1 C17 0.020 -5QG plan-1 C2 0.020 -5QG plan-1 C3 0.020 -5QG plan-1 C4 0.020 -5QG plan-1 C5 0.020 -5QG plan-1 C6 0.020 -5QG plan-1 C7 0.020 -5QG plan-1 N17 0.020 -5QG plan-1 N6 0.020 -5QG plan-1 S8 0.020 -5QG plan-2 C10 0.020 -5QG plan-2 C11 0.020 -5QG plan-2 C12 0.020 -5QG plan-2 C13 0.020 -5QG plan-2 C14 0.020 -5QG plan-2 C15 0.020 -5QG plan-2 C16 0.020 -5QG plan-2 H15 0.020 -5QG plan-2 H16 0.020 -5QG plan-2 H17 0.020 -5QG plan-2 H18 0.020 -5QG plan-2 H19 0.020 +5QG plan-1 C1 0.020 +5QG plan-1 C17 0.020 +5QG plan-1 C2 0.020 +5QG plan-1 C3 0.020 +5QG plan-1 C4 0.020 +5QG plan-1 C5 0.020 +5QG plan-1 C6 0.020 +5QG plan-1 C7 0.020 +5QG plan-1 N17 0.020 +5QG plan-1 N6 0.020 +5QG plan-1 S8 0.020 +5QG plan-2 C10 0.020 +5QG plan-2 C11 0.020 +5QG plan-2 C12 0.020 +5QG plan-2 C13 0.020 +5QG plan-2 C14 0.020 +5QG plan-2 C15 0.020 +5QG plan-2 C16 0.020 +5QG plan-2 H15 0.020 +5QG plan-2 H16 0.020 +5QG plan-2 H17 0.020 +5QG plan-2 H18 0.020 +5QG plan-2 H19 0.020 +5QG plan-3 C18 0.020 +5QG plan-3 C22 0.020 +5QG plan-3 C5 0.020 +5QG plan-3 N17 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5QG ring-1 N17 NO +5QG ring-1 C22 NO +5QG ring-1 C21 NO +5QG ring-1 O20 NO +5QG ring-1 C19 NO +5QG ring-1 C18 NO +5QG ring-2 C4 NO +5QG ring-2 O8 NO +5QG ring-2 C30 NO +5QG ring-2 C6 NO +5QG ring-2 C3 NO +5QG ring-2 C17 NO +5QG ring-3 C2 YES +5QG ring-3 C7 YES +5QG ring-3 N6 YES +5QG ring-3 C5 YES +5QG ring-3 C4 YES +5QG ring-3 C3 YES +5QG ring-4 C11 YES +5QG ring-4 C16 YES +5QG ring-4 C15 YES +5QG ring-4 C14 YES +5QG ring-4 C13 YES +5QG ring-4 C12 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5QG InChI InChI 1.03 InChI=1S/C23H27N3O2S/c1-23(2)14-18-19(15-24)22(29-13-8-17-6-4-3-5-7-17)25-21(20(18)16-28-23)26-9-11-27-12-10-26/h3-7H,8-14,16H2,1-2H3 -5QG InChIKey InChI 1.03 CITLGGQQUFMBKB-UHFFFAOYSA-N -5QG SMILES_CANONICAL CACTVS 3.385 CC1(C)Cc2c(CO1)c(nc(SCCc3ccccc3)c2C#N)N4CCOCC4 -5QG SMILES CACTVS 3.385 CC1(C)Cc2c(CO1)c(nc(SCCc3ccccc3)c2C#N)N4CCOCC4 -5QG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 CC1(Cc2c(c(nc(c2C#N)SCCc3ccccc3)N4CCOCC4)CO1)C -5QG SMILES "OpenEye OEToolkits" 2.0.4 CC1(Cc2c(c(nc(c2C#N)SCCc3ccccc3)N4CCOCC4)CO1)C +5QG InChI InChI 1.03 "InChI=1S/C23H27N3O2S/c1-23(2)14-18-19(15-24)22(29-13-8-17-6-4-3-5-7-17)25-21(20(18)16-28-23)26-9-11-27-12-10-26/h3-7H,8-14,16H2,1-2H3" +5QG InChIKey InChI 1.03 CITLGGQQUFMBKB-UHFFFAOYSA-N +5QG SMILES_CANONICAL CACTVS 3.385 "CC1(C)Cc2c(CO1)c(nc(SCCc3ccccc3)c2C#N)N4CCOCC4" +5QG SMILES CACTVS 3.385 "CC1(C)Cc2c(CO1)c(nc(SCCc3ccccc3)c2C#N)N4CCOCC4" +5QG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC1(Cc2c(c(nc(c2C#N)SCCc3ccccc3)N4CCOCC4)CO1)C" +5QG SMILES "OpenEye OEToolkits" 2.0.4 "CC1(Cc2c(c(nc(c2C#N)SCCc3ccccc3)N4CCOCC4)CO1)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5QG acedrg 243 "dictionary generator" -5QG acedrg_database 11 "data source" -5QG rdkit 2017.03.2 "Chemoinformatics tool" -5QG refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5QG acedrg 326 "dictionary generator" +5QG acedrg_database 12 "data source" +5QG rdkit 2023.03.3 "Chemoinformatics tool" +5QG servalcat 0.4.120 'optimization tool' diff --git a/5/5QM.cif b/5/5QM.cif index 6ae8e287f..a8debe630 100644 --- a/5/5QM.cif +++ b/5/5QM.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,76 +7,106 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5QM 5QM 3-(isoquinolin-7-yl)prop-2-yn-1-ol NON-POLYMER 23 14 . -# +5QM 5QM "3-(isoquinolin-7-yl)prop-2-yn-1-ol" NON-POLYMER 23 14 . + data_comp_5QM -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5QM O1 O OH1 0 3.528 1.560 -5.641 -5QM C2 C CH2 0 2.941 2.040 -6.838 -5QM C3 C CSP 0 2.275 0.949 -7.551 -5QM C4 C CSP 0 1.715 0.065 -8.121 -5QM C5 C CR6 0 1.095 -1.019 -8.837 -5QM C6 C CR16 0 0.390 -0.768 -10.044 -5QM C7 C CR16 0 -0.207 -1.780 -10.740 -5QM C8 C CR66 0 -0.141 -3.118 -10.277 -5QM C9 C CR16 0 -0.739 -4.212 -10.952 -5QM C10 C CR16 0 -0.618 -5.462 -10.422 -5QM N11 N NRD6 0 0.054 -5.744 -9.260 -5QM C12 C CR16 0 0.615 -4.732 -8.622 -5QM C13 C CR66 0 0.559 -3.383 -9.072 -5QM C14 C CR16 0 1.170 -2.320 -8.368 -5QM HO1 H H 0 4.220 1.109 -5.833 -5QM H2 H H 0 3.644 2.433 -7.414 -5QM H2A H H 0 2.282 2.746 -6.621 -5QM H6 H H 0 0.333 0.117 -10.372 -5QM H7 H H 0 -0.671 -1.586 -11.542 -5QM H9 H H 0 -1.225 -4.071 -11.776 -5QM H10 H H 0 -1.017 -6.185 -10.876 -5QM H12 H H 0 1.082 -4.917 -7.817 -5QM H14 H H 0 1.636 -2.498 -7.566 +5QM O1 O1 O OH1 0 -5.437 0.048 -0.434 +5QM C2 C2 C CH2 0 -4.635 0.804 0.436 +5QM C3 C3 C CSP 0 -3.217 0.495 0.245 +5QM C4 C4 C CSP 0 -2.060 0.244 0.090 +5QM C5 C5 C CR6 0 -0.666 -0.059 -0.097 +5QM C6 C6 C CR16 0 -0.281 -1.255 -0.751 +5QM C7 C7 C CR16 0 1.035 -1.555 -0.935 +5QM C8 C8 C CR66 0 2.052 -0.684 -0.479 +5QM C9 C9 C CR16 0 3.432 -0.946 -0.644 +5QM C10 C10 C CR16 0 4.330 -0.038 -0.166 +5QM N11 N11 N N20 0 3.977 1.118 0.466 +5QM C12 C12 C CR16 0 2.695 1.375 0.626 +5QM C13 C13 C CR66 0 1.680 0.511 0.174 +5QM C14 C14 C CR16 0 0.310 0.802 0.354 +5QM HO1 HO1 H H 0 -6.241 0.262 -0.285 +5QM H2 H2 H H 0 -4.893 0.611 1.373 +5QM H2A H2A H H 0 -4.789 1.769 0.270 +5QM H6 H6 H H 0 -0.942 -1.852 -1.064 +5QM H7 H7 H H 0 1.274 -2.356 -1.374 +5QM H9 H9 H H 0 3.727 -1.744 -1.082 +5QM H10 H10 H H 0 5.251 -0.213 -0.276 +5QM H12 H12 H H 0 2.446 2.172 1.063 +5QM H14 H14 H H 0 0.057 1.601 0.792 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5QM O1 O(CCHH)(H) +5QM C2 C(CC)(OH)(H)2 +5QM C3 C(CC[6a])(CHHO) +5QM C4 C(C[6a]C[6a]2)(CC) +5QM C5 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC){1|H<1>,2|C<3>} +5QM C6 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +5QM C7 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +5QM C8 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{1|C<3>,1|N<2>,4|H<1>} +5QM C9 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +5QM C10 C[6a](C[6a]C[6a,6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +5QM N11 N[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H){1|H<1>,2|C<3>} +5QM C12 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(H){2|H<1>,3|C<3>} +5QM C13 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]H){1|C<2>,2|C<3>,2|H<1>} +5QM C14 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|H<1>} +5QM HO1 H(OC) +5QM H2 H(CCHO) +5QM H2A H(CCHO) +5QM H6 H(C[6a]C[6a]2) +5QM H7 H(C[6a]C[6a,6a]C[6a]) +5QM H9 H(C[6a]C[6a,6a]C[6a]) +5QM H10 H(C[6a]C[6a]N[6a]) +5QM H12 H(C[6a]C[6a,6a]N[6a]) +5QM H14 H(C[6a]C[6a,6a]C[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5QM O1 C2 SINGLE n 1.417 0.0200 1.417 0.0200 -5QM C2 C3 SINGLE n 1.464 0.0100 1.464 0.0100 -5QM C3 C4 TRIPLE n 1.192 0.0100 1.192 0.0100 -5QM C4 C5 SINGLE n 1.439 0.0120 1.439 0.0120 -5QM C5 C6 DOUBLE y 1.417 0.0100 1.417 0.0100 -5QM C5 C14 SINGLE y 1.380 0.0100 1.380 0.0100 -5QM C6 C7 SINGLE y 1.362 0.0100 1.362 0.0100 -5QM C7 C8 DOUBLE y 1.415 0.0105 1.415 0.0105 -5QM C8 C9 SINGLE y 1.415 0.0105 1.415 0.0105 -5QM C8 C13 SINGLE y 1.415 0.0100 1.415 0.0100 -5QM C9 C10 DOUBLE y 1.358 0.0100 1.358 0.0100 -5QM C10 N11 SINGLE y 1.365 0.0100 1.365 0.0100 -5QM N11 C12 DOUBLE y 1.307 0.0186 1.307 0.0186 -5QM C12 C13 SINGLE y 1.419 0.0200 1.419 0.0200 -5QM C13 C14 DOUBLE y 1.410 0.0105 1.410 0.0105 -5QM O1 HO1 SINGLE n 0.970 0.0120 0.848 0.0200 -5QM C2 H2 SINGLE n 1.089 0.0100 0.990 0.0100 -5QM C2 H2A SINGLE n 1.089 0.0100 0.990 0.0100 -5QM C6 H6 SINGLE n 1.082 0.0130 0.945 0.0184 -5QM C7 H7 SINGLE n 1.082 0.0130 0.947 0.0180 -5QM C9 H9 SINGLE n 1.082 0.0130 0.967 0.0200 -5QM C10 H10 SINGLE n 1.082 0.0130 0.942 0.0128 -5QM C12 H12 SINGLE n 1.082 0.0130 0.948 0.0200 -5QM C14 H14 SINGLE n 1.082 0.0130 0.945 0.0200 +5QM O1 C2 SINGLE n 1.404 0.0200 1.404 0.0200 +5QM C2 C3 SINGLE n 1.464 0.0100 1.464 0.0100 +5QM C3 C4 TRIPLE n 1.194 0.0100 1.194 0.0100 +5QM C4 C5 SINGLE n 1.438 0.0100 1.438 0.0100 +5QM C5 C6 DOUBLE y 1.417 0.0100 1.417 0.0100 +5QM C5 C14 SINGLE y 1.377 0.0121 1.377 0.0121 +5QM C6 C7 SINGLE y 1.363 0.0100 1.363 0.0100 +5QM C7 C8 DOUBLE y 1.415 0.0121 1.415 0.0121 +5QM C8 C9 SINGLE y 1.415 0.0121 1.415 0.0121 +5QM C8 C13 SINGLE y 1.412 0.0100 1.412 0.0100 +5QM C9 C10 DOUBLE y 1.361 0.0200 1.361 0.0200 +5QM C10 N11 SINGLE y 1.363 0.0112 1.363 0.0112 +5QM N11 C12 DOUBLE y 1.316 0.0154 1.316 0.0154 +5QM C12 C13 SINGLE y 1.410 0.0200 1.410 0.0200 +5QM C13 C14 DOUBLE y 1.412 0.0100 1.412 0.0100 +5QM O1 HO1 SINGLE n 0.972 0.0180 0.846 0.0200 +5QM C2 H2 SINGLE n 1.092 0.0100 0.991 0.0199 +5QM C2 H2A SINGLE n 1.092 0.0100 0.991 0.0199 +5QM C6 H6 SINGLE n 1.085 0.0150 0.944 0.0182 +5QM C7 H7 SINGLE n 1.085 0.0150 0.944 0.0132 +5QM C9 H9 SINGLE n 1.085 0.0150 0.957 0.0200 +5QM C10 H10 SINGLE n 1.085 0.0150 0.944 0.0172 +5QM C12 H12 SINGLE n 1.085 0.0150 0.943 0.0200 +5QM C14 H14 SINGLE n 1.085 0.0150 0.945 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -85,43 +114,44 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5QM C2 O1 HO1 109.016 3.00 -5QM O1 C2 C3 109.984 1.89 -5QM O1 C2 H2 109.175 1.50 -5QM O1 C2 H2A 109.175 1.50 -5QM C3 C2 H2 109.370 1.50 -5QM C3 C2 H2A 109.370 1.50 -5QM H2 C2 H2A 108.291 1.50 -5QM C2 C3 C4 180.000 3.00 -5QM C3 C4 C5 177.148 2.11 -5QM C4 C5 C6 120.243 1.50 -5QM C4 C5 C14 121.103 1.50 -5QM C6 C5 C14 118.654 1.50 -5QM C5 C6 C7 121.447 1.50 -5QM C5 C6 H6 119.254 1.50 -5QM C7 C6 H6 119.299 1.50 -5QM C6 C7 C8 121.224 1.50 -5QM C6 C7 H7 119.476 1.50 -5QM C8 C7 H7 119.300 1.50 -5QM C7 C8 C9 122.960 1.50 -5QM C7 C8 C13 118.530 1.50 -5QM C9 C8 C13 118.510 1.50 -5QM C8 C9 C10 118.771 1.50 -5QM C8 C9 H9 120.453 1.50 -5QM C10 C9 H9 120.776 1.50 -5QM C9 C10 N11 123.308 1.50 -5QM C9 C10 H10 118.969 1.51 -5QM N11 C10 H10 117.715 1.50 -5QM C10 N11 C12 116.246 1.50 -5QM N11 C12 C13 124.206 1.50 -5QM N11 C12 H12 117.784 1.50 -5QM C13 C12 H12 118.009 1.50 -5QM C8 C13 C12 118.967 1.50 -5QM C8 C13 C14 119.242 1.50 -5QM C12 C13 C14 121.791 1.50 -5QM C5 C14 C13 120.903 1.50 -5QM C5 C14 H14 119.484 1.50 -5QM C13 C14 H14 119.613 1.50 +5QM C2 O1 HO1 107.298 3.00 +5QM O1 C2 C3 110.212 3.00 +5QM O1 C2 H2 109.176 1.65 +5QM O1 C2 H2A 109.176 1.65 +5QM C3 C2 H2 109.299 1.50 +5QM C3 C2 H2A 109.299 1.50 +5QM H2 C2 H2A 107.686 1.50 +5QM C2 C3 C4 180.000 3.00 +5QM C3 C4 C5 180.000 3.00 +5QM C4 C5 C6 120.101 1.50 +5QM C4 C5 C14 120.834 1.50 +5QM C6 C5 C14 119.065 1.50 +5QM C5 C6 C7 120.857 1.50 +5QM C5 C6 H6 119.650 1.50 +5QM C7 C6 H6 119.492 1.50 +5QM C6 C7 C8 121.209 1.50 +5QM C6 C7 H7 119.478 1.50 +5QM C8 C7 H7 119.313 1.50 +5QM C7 C8 C9 122.504 3.00 +5QM C7 C8 C13 118.707 1.50 +5QM C9 C8 C13 118.790 3.00 +5QM C8 C9 C10 118.480 3.00 +5QM C8 C9 H9 120.640 2.68 +5QM C10 C9 H9 120.880 2.05 +5QM C9 C10 N11 123.501 1.50 +5QM C9 C10 H10 118.740 1.74 +5QM N11 C10 H10 117.759 1.50 +5QM C10 N11 C12 116.989 3.00 +5QM N11 C12 C13 123.237 3.00 +5QM N11 C12 H12 118.406 3.00 +5QM C13 C12 H12 118.356 3.00 +5QM C8 C13 C12 119.003 1.59 +5QM C8 C13 C14 119.182 1.50 +5QM C12 C13 C14 121.815 3.00 +5QM C5 C14 C13 120.981 1.50 +5QM C5 C14 H14 119.451 1.50 +5QM C13 C14 H14 119.569 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -132,62 +162,86 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5QM sp3_sp3_1 C3 C2 O1 HO1 180.000 10.0 3 -5QM const_11 C13 C12 N11 C10 0.000 10.0 2 -5QM const_13 N11 C12 C13 C8 0.000 10.0 2 -5QM const_33 C8 C13 C14 C5 0.000 10.0 2 -5QM sp3_sp3_4 C4 C3 C2 O1 180.000 10.0 3 -5QM other_tor_1 C2 C3 C4 C5 180.000 10.0 1 -5QM other_tor_2 C3 C4 C5 C6 90.000 10.0 1 -5QM const_38 C13 C14 C5 C4 180.000 10.0 2 -5QM const_19 C4 C5 C6 C7 180.000 10.0 2 -5QM const_21 C5 C6 C7 C8 0.000 10.0 2 -5QM const_26 C6 C7 C8 C9 180.000 10.0 2 -5QM const_30 C12 C13 C8 C7 180.000 10.0 2 -5QM const_sp2_sp2_3 C7 C8 C9 C10 180.000 5.0 2 -5QM const_sp2_sp2_5 N11 C10 C9 C8 0.000 5.0 2 -5QM const_sp2_sp2_9 C9 C10 N11 C12 0.000 5.0 2 +5QM sp3_sp3_1 C3 C2 O1 HO1 180.000 10.0 3 +5QM const_0 C13 C12 N11 C10 0.000 0.0 1 +5QM const_1 N11 C12 C13 C8 0.000 0.0 1 +5QM const_2 C8 C13 C14 C5 0.000 0.0 1 +5QM const_3 C13 C14 C5 C4 180.000 0.0 1 +5QM const_4 C4 C5 C6 C7 180.000 0.0 1 +5QM const_5 C5 C6 C7 C8 0.000 0.0 1 +5QM const_6 C6 C7 C8 C9 180.000 0.0 1 +5QM const_7 C12 C13 C8 C7 180.000 0.0 1 +5QM const_8 C7 C8 C9 C10 180.000 0.0 1 +5QM const_9 N11 C10 C9 C8 0.000 0.0 1 +5QM const_10 C9 C10 N11 C12 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5QM plan-1 C10 0.020 -5QM plan-1 C12 0.020 -5QM plan-1 C13 0.020 -5QM plan-1 C14 0.020 -5QM plan-1 C4 0.020 -5QM plan-1 C5 0.020 -5QM plan-1 C6 0.020 -5QM plan-1 C7 0.020 -5QM plan-1 C8 0.020 -5QM plan-1 C9 0.020 -5QM plan-1 H10 0.020 -5QM plan-1 H12 0.020 -5QM plan-1 H14 0.020 -5QM plan-1 H6 0.020 -5QM plan-1 H7 0.020 -5QM plan-1 H9 0.020 -5QM plan-1 N11 0.020 +5QM plan-1 C10 0.020 +5QM plan-1 C12 0.020 +5QM plan-1 C13 0.020 +5QM plan-1 C14 0.020 +5QM plan-1 C7 0.020 +5QM plan-1 C8 0.020 +5QM plan-1 C9 0.020 +5QM plan-1 H10 0.020 +5QM plan-1 H12 0.020 +5QM plan-1 H9 0.020 +5QM plan-1 N11 0.020 +5QM plan-2 C12 0.020 +5QM plan-2 C13 0.020 +5QM plan-2 C14 0.020 +5QM plan-2 C4 0.020 +5QM plan-2 C5 0.020 +5QM plan-2 C6 0.020 +5QM plan-2 C7 0.020 +5QM plan-2 C8 0.020 +5QM plan-2 C9 0.020 +5QM plan-2 H14 0.020 +5QM plan-2 H6 0.020 +5QM plan-2 H7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5QM ring-1 C8 YES +5QM ring-1 C9 YES +5QM ring-1 C10 YES +5QM ring-1 N11 YES +5QM ring-1 C12 YES +5QM ring-1 C13 YES +5QM ring-2 C5 YES +5QM ring-2 C6 YES +5QM ring-2 C7 YES +5QM ring-2 C8 YES +5QM ring-2 C13 YES +5QM ring-2 C14 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5QM SMILES ACDLabs 12.01 OCC#Cc1cc2c(cc1)ccnc2 -5QM InChI InChI 1.03 InChI=1S/C12H9NO/c14-7-1-2-10-3-4-11-5-6-13-9-12(11)8-10/h3-6,8-9,14H,7H2 -5QM InChIKey InChI 1.03 WXHANIFKRWTEBS-UHFFFAOYSA-N -5QM SMILES_CANONICAL CACTVS 3.385 OCC#Cc1ccc2ccncc2c1 -5QM SMILES CACTVS 3.385 OCC#Cc1ccc2ccncc2c1 -5QM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(cc2c1ccnc2)C#CCO -5QM SMILES "OpenEye OEToolkits" 1.7.6 c1cc(cc2c1ccnc2)C#CCO +5QM SMILES ACDLabs 12.01 "OCC#Cc1cc2c(cc1)ccnc2" +5QM InChI InChI 1.03 "InChI=1S/C12H9NO/c14-7-1-2-10-3-4-11-5-6-13-9-12(11)8-10/h3-6,8-9,14H,7H2" +5QM InChIKey InChI 1.03 WXHANIFKRWTEBS-UHFFFAOYSA-N +5QM SMILES_CANONICAL CACTVS 3.385 OCC#Cc1ccc2ccncc2c1 +5QM SMILES CACTVS 3.385 OCC#Cc1ccc2ccncc2c1 +5QM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc2c1ccnc2)C#CCO" +5QM SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc2c1ccnc2)C#CCO" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5QM acedrg 243 "dictionary generator" -5QM acedrg_database 11 "data source" -5QM rdkit 2017.03.2 "Chemoinformatics tool" -5QM refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5QM acedrg 326 "dictionary generator" +5QM acedrg_database 12 "data source" +5QM rdkit 2023.03.3 "Chemoinformatics tool" +5QM servalcat 0.4.120 'optimization tool' diff --git a/5/5RA.cif b/5/5RA.cif index c78b3c82f..255ae04f2 100644 --- a/5/5RA.cif +++ b/5/5RA.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,170 +7,246 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5RA 5RA 5-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzenecarbonitrile NON-POLYMER 69 32 . -# +5RA 5RA "5-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzenecarbonitrile" NON-POLYMER 69 32 . + data_comp_5RA -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5RA C1 C CH3 0 35.180 38.844 36.054 -5RA C51 C CH2 0 44.914 28.860 44.128 -5RA C6 C CH2 0 34.339 36.597 35.575 -5RA C8 C CH2 0 35.244 34.537 36.815 -5RA C10 C CH2 0 37.307 35.704 36.121 -5RA N2 N NT 0 35.444 37.390 36.137 -5RA C7 C CH2 0 34.039 35.315 36.326 -5RA N9 N NT 0 36.406 34.556 35.905 -5RA C11 C CH2 0 36.774 37.027 35.609 -5RA C22 C CH2 0 37.138 33.270 35.877 -5RA C23 C CR6 0 37.782 32.885 37.191 -5RA C26 C CR16 0 37.104 32.102 38.117 -5RA C27 C CR6 0 37.692 31.740 39.332 -5RA C28 C CR6 0 39.010 32.156 39.640 -5RA C29 C CR16 0 39.674 32.940 38.694 -5RA C30 C CR16 0 39.077 33.291 37.492 -5RA C34 C CR6 0 39.717 31.825 40.909 -5RA C35 C CR16 0 40.021 30.509 41.259 -5RA C36 C CR16 0 40.682 30.216 42.444 -5RA C37 C CR6 0 41.083 31.227 43.308 -5RA C38 C CR16 0 40.785 32.539 42.964 -5RA C39 C CR16 0 40.120 32.834 41.783 -5RA C44 C CSP 0 36.929 30.931 40.254 -5RA N45 N NSP 0 36.323 30.268 40.971 -5RA C46 C CH2 0 41.805 30.918 44.601 -5RA N47 N NT 0 43.262 30.697 44.470 -5RA C50 C CH2 0 43.595 29.479 43.709 -5RA N52 N NT 0 45.586 29.596 45.213 -5RA C53 C CH2 0 46.253 30.838 44.795 -5RA C54 C CH2 0 45.497 31.703 43.793 -5RA C55 C CH2 0 44.002 31.895 44.036 -5RA C66 C CH3 0 46.495 28.720 45.973 -5RA H1 H H 0 36.019 39.345 36.090 -5RA H2 H H 0 34.618 39.111 36.808 -5RA H3 H H 0 34.719 39.051 35.218 -5RA H4 H H 0 44.749 27.938 44.416 -5RA H5 H H 0 45.509 28.827 43.350 -5RA H6 H H 0 33.522 37.140 35.569 -5RA H7 H H 0 34.542 36.371 34.643 -5RA H8 H H 0 34.965 33.608 36.957 -5RA H9 H H 0 35.513 34.894 37.687 -5RA H10 H H 0 38.162 35.527 35.675 -5RA H11 H H 0 37.491 35.791 37.080 -5RA H13 H H 0 33.511 34.732 35.743 -5RA H14 H H 0 33.479 35.534 37.098 -5RA H16 H H 0 36.731 36.993 34.630 -5RA H17 H H 0 37.419 37.724 35.849 -5RA H18 H H 0 37.835 33.319 35.189 -5RA H19 H H 0 36.515 32.559 35.613 -5RA H20 H H 0 36.226 31.819 37.920 -5RA H21 H H 0 40.553 33.233 38.875 -5RA H22 H H 0 39.553 33.820 36.874 -5RA H23 H H 0 39.761 29.806 40.687 -5RA H24 H H 0 40.873 29.318 42.658 -5RA H25 H H 0 41.044 33.241 43.538 -5RA H26 H H 0 39.933 33.733 41.569 -5RA H27 H H 0 41.401 30.119 45.003 -5RA H28 H H 0 41.662 31.663 45.223 -5RA H30 H H 0 43.637 29.701 42.755 -5RA H31 H H 0 42.885 28.814 43.829 -5RA H33 H H 0 47.122 30.608 44.404 -5RA H34 H H 0 46.429 31.377 45.594 -5RA H35 H H 0 45.619 31.321 42.900 -5RA H36 H H 0 45.917 32.587 43.779 -5RA H37 H H 0 43.886 32.592 44.715 -5RA H38 H H 0 43.605 32.229 43.207 -5RA H39 H H 0 47.101 29.263 46.516 -5RA H40 H H 0 47.018 28.173 45.355 -5RA H41 H H 0 45.972 28.139 46.558 +5RA C1 C1 C CH3 0 34.911 38.894 35.830 +5RA C51 C2 C CH2 0 44.946 28.719 44.087 +5RA C6 C3 C CH2 0 34.050 36.593 35.348 +5RA C8 C4 C CH2 0 35.109 34.579 36.678 +5RA C10 C5 C CH2 0 37.183 35.832 35.919 +5RA N2 N1 N N30 0 35.204 37.432 35.866 +5RA C7 C6 C CH2 0 33.879 35.243 36.054 +5RA N9 N2 N N30 0 36.356 34.588 35.846 +5RA C11 C7 C CH2 0 36.560 37.080 35.291 +5RA C22 C8 C CH2 0 37.159 33.335 35.895 +5RA C23 C9 C CR6 0 37.810 32.960 37.220 +5RA C26 C10 C CR16 0 37.168 32.139 38.123 +5RA C27 C11 C CR6 0 37.760 31.762 39.330 +5RA C28 C12 C CR6 0 39.022 32.282 39.698 +5RA C29 C13 C CR16 0 39.678 33.064 38.745 +5RA C30 C14 C CR16 0 39.083 33.408 37.544 +5RA C34 C15 C CR6 0 39.766 31.920 40.947 +5RA C35 C16 C CR16 0 39.763 30.626 41.469 +5RA C36 C17 C CR16 0 40.434 30.313 42.639 +5RA C37 C18 C CR6 0 41.102 31.287 43.370 +5RA C38 C19 C CR16 0 41.060 32.589 42.891 +5RA C39 C20 C CR16 0 40.397 32.900 41.715 +5RA C44 C21 C CSP 0 36.981 30.940 40.221 +5RA N45 N3 N NSP 0 36.362 30.287 40.927 +5RA C46 C22 C CH2 0 41.822 30.946 44.667 +5RA N47 N4 N N30 0 43.281 30.654 44.598 +5RA C50 C23 C CH2 0 43.593 29.405 43.834 +5RA N52 N5 N N30 0 45.825 29.331 45.157 +5RA C53 C24 C CH2 0 46.416 30.682 44.806 +5RA C54 C25 C CH2 0 45.475 31.846 45.105 +5RA C55 C26 C CH2 0 44.162 31.835 44.327 +5RA C66 C27 C CH3 0 46.847 28.376 45.675 +5RA H1 H1 H H 0 35.649 39.390 36.233 +5RA H2 H2 H H 0 34.095 39.080 36.331 +5RA H3 H3 H H 0 34.796 39.184 34.905 +5RA H4 H4 H H 0 45.444 28.706 43.242 +5RA H5 H5 H H 0 44.761 27.784 44.324 +5RA H6 H6 H H 0 34.174 36.430 34.388 +5RA H7 H7 H H 0 33.211 37.094 35.448 +5RA H8 H8 H H 0 34.871 33.650 36.886 +5RA H9 H9 H H 0 35.297 35.022 37.533 +5RA H10 H10 H H 0 38.043 35.674 35.474 +5RA H11 H11 H H 0 37.376 36.026 36.862 +5RA H13 H13 H H 0 33.486 34.613 35.412 +5RA H14 H14 H H 0 33.205 35.354 36.760 +5RA H16 H16 H H 0 36.477 36.938 34.323 +5RA H17 H17 H H 0 37.180 37.829 35.425 +5RA H18 H18 H H 0 37.873 33.393 35.206 +5RA H19 H19 H H 0 36.569 32.584 35.621 +5RA H20 H20 H H 0 36.302 31.823 37.914 +5RA H21 H21 H H 0 40.539 33.397 38.936 +5RA H22 H22 H H 0 39.545 33.969 36.941 +5RA H23 H23 H H 0 39.348 29.933 40.984 +5RA H24 H24 H H 0 40.444 29.419 42.942 +5RA H25 H25 H H 0 41.501 33.273 43.368 +5RA H26 H26 H H 0 40.401 33.794 41.414 +5RA H27 H27 H H 0 41.368 30.161 45.074 +5RA H28 H28 H H 0 41.688 31.702 45.298 +5RA H30 H30 H H 0 42.894 28.741 44.021 +5RA H31 H31 H H 0 43.537 29.612 42.877 +5RA H33 H33 H H 0 46.649 30.698 43.853 +5RA H34 H34 H H 0 47.245 30.824 45.312 +5RA H35 H35 H H 0 45.945 32.686 44.914 +5RA H36 H36 H H 0 45.270 31.845 46.065 +5RA H37 H37 H H 0 43.675 32.659 44.546 +5RA H38 H38 H H 0 44.365 31.869 43.367 +5RA H39 H39 H H 0 46.409 27.565 45.994 +5RA H40 H40 H H 0 47.335 28.781 46.416 +5RA H41 H41 H H 0 47.475 28.145 44.963 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5RA C1 C(NCC)(H)3 +5RA C51 C(CHHN)(NCC)(H)2 +5RA C6 C(CCHH)(NCC)(H)2 +5RA C8 C(CCHH)(NCC)(H)2 +5RA C10 C(CHHN)(NCC)(H)2 +5RA N2 N(CCHH)2(CH3) +5RA C7 C(CHHN)2(H)2 +5RA N9 N(CC[6a]HH)(CCHH)2 +5RA C11 C(CHHN)(NCC)(H)2 +5RA C22 C(C[6a]C[6a]2)(NCC)(H)2 +5RA C23 C[6a](C[6a]C[6a]H)2(CHHN){1|C<2>,1|C<3>,1|H<1>} +5RA C26 C[6a](C[6a]C[6a]C)2(H){1|H<1>,2|C<3>} +5RA C27 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CN){1|C<4>,1|H<1>,3|C<3>} +5RA C28 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){3|C<3>,4|H<1>} +5RA C29 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|C<4>,3|C<3>} +5RA C30 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +5RA C34 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<2>,3|C<3>,3|H<1>} +5RA C35 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +5RA C36 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +5RA C37 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +5RA C38 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +5RA C39 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +5RA C44 C(C[6a]C[6a]2)(N) +5RA N45 N(CC[6a]) +5RA C46 C(C[6a]C[6a]2)(NCC)(H)2 +5RA N47 N(CC[6a]HH)(CCHH)2 +5RA C50 C(CHHN)(NCC)(H)2 +5RA N52 N(CCHH)2(CH3) +5RA C53 C(CCHH)(NCC)(H)2 +5RA C54 C(CHHN)2(H)2 +5RA C55 C(CCHH)(NCC)(H)2 +5RA C66 C(NCC)(H)3 +5RA H1 H(CHHN) +5RA H2 H(CHHN) +5RA H3 H(CHHN) +5RA H4 H(CCHN) +5RA H5 H(CCHN) +5RA H6 H(CCHN) +5RA H7 H(CCHN) +5RA H8 H(CCHN) +5RA H9 H(CCHN) +5RA H10 H(CCHN) +5RA H11 H(CCHN) +5RA H13 H(CCCH) +5RA H14 H(CCCH) +5RA H16 H(CCHN) +5RA H17 H(CCHN) +5RA H18 H(CC[6a]HN) +5RA H19 H(CC[6a]HN) +5RA H20 H(C[6a]C[6a]2) +5RA H21 H(C[6a]C[6a]2) +5RA H22 H(C[6a]C[6a]2) +5RA H23 H(C[6a]C[6a]2) +5RA H24 H(C[6a]C[6a]2) +5RA H25 H(C[6a]C[6a]2) +5RA H26 H(C[6a]C[6a]2) +5RA H27 H(CC[6a]HN) +5RA H28 H(CC[6a]HN) +5RA H30 H(CCHN) +5RA H31 H(CCHN) +5RA H33 H(CCHN) +5RA H34 H(CCHN) +5RA H35 H(CCCH) +5RA H36 H(CCCH) +5RA H37 H(CCHN) +5RA H38 H(CCHN) +5RA H39 H(CHHN) +5RA H40 H(CHHN) +5RA H41 H(CHHN) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5RA C51 C50 SINGLE n 1.512 0.0200 1.512 0.0200 -5RA C51 N52 SINGLE n 1.468 0.0116 1.468 0.0116 -5RA C6 N2 SINGLE n 1.466 0.0100 1.466 0.0100 -5RA C6 C7 SINGLE n 1.512 0.0200 1.512 0.0200 -5RA C8 C7 SINGLE n 1.512 0.0200 1.512 0.0200 -5RA C8 N9 SINGLE n 1.469 0.0100 1.469 0.0100 -5RA C10 N9 SINGLE n 1.469 0.0100 1.469 0.0100 -5RA C10 C11 SINGLE n 1.512 0.0200 1.512 0.0200 -5RA N2 C11 SINGLE n 1.468 0.0116 1.468 0.0116 -5RA N9 C22 SINGLE n 1.465 0.0141 1.465 0.0141 -5RA C22 C23 SINGLE n 1.510 0.0100 1.510 0.0100 -5RA C23 C26 DOUBLE y 1.385 0.0100 1.385 0.0100 -5RA C23 C30 SINGLE y 1.386 0.0100 1.386 0.0100 -5RA C26 C27 SINGLE y 1.394 0.0100 1.394 0.0100 -5RA C27 C28 DOUBLE y 1.409 0.0108 1.409 0.0108 -5RA C27 C44 SINGLE n 1.443 0.0100 1.443 0.0100 -5RA C28 C29 SINGLE y 1.393 0.0100 1.393 0.0100 -5RA C28 C34 SINGLE n 1.488 0.0100 1.488 0.0100 -5RA C29 C30 DOUBLE y 1.384 0.0100 1.384 0.0100 -5RA C34 C35 DOUBLE y 1.391 0.0100 1.391 0.0100 -5RA C34 C39 SINGLE y 1.391 0.0100 1.391 0.0100 -5RA C35 C36 SINGLE y 1.385 0.0100 1.385 0.0100 -5RA C36 C37 DOUBLE y 1.385 0.0100 1.385 0.0100 -5RA C37 C38 SINGLE y 1.385 0.0100 1.385 0.0100 -5RA C37 C46 SINGLE n 1.510 0.0100 1.510 0.0100 -5RA C38 C39 DOUBLE y 1.385 0.0100 1.385 0.0100 -5RA C44 N45 TRIPLE n 1.149 0.0200 1.149 0.0200 -5RA C46 N47 SINGLE n 1.465 0.0141 1.465 0.0141 -5RA N47 C50 SINGLE n 1.469 0.0100 1.469 0.0100 -5RA N47 C55 SINGLE n 1.469 0.0100 1.469 0.0100 -5RA N52 C53 SINGLE n 1.466 0.0100 1.466 0.0100 -5RA N52 C66 SINGLE n 1.467 0.0135 1.467 0.0135 -5RA C53 C54 SINGLE n 1.512 0.0200 1.512 0.0200 -5RA C54 C55 SINGLE n 1.512 0.0200 1.512 0.0200 -5RA C1 N2 SINGLE n 1.467 0.0135 1.467 0.0135 -5RA C1 H1 SINGLE n 1.089 0.0100 0.977 0.0113 -5RA C1 H2 SINGLE n 1.089 0.0100 0.977 0.0113 -5RA C1 H3 SINGLE n 1.089 0.0100 0.977 0.0113 -5RA C51 H4 SINGLE n 1.089 0.0100 0.980 0.0143 -5RA C51 H5 SINGLE n 1.089 0.0100 0.980 0.0143 -5RA C6 H6 SINGLE n 1.089 0.0100 0.980 0.0143 -5RA C6 H7 SINGLE n 1.089 0.0100 0.980 0.0143 -5RA C8 H8 SINGLE n 1.089 0.0100 0.980 0.0143 -5RA C8 H9 SINGLE n 1.089 0.0100 0.980 0.0143 -5RA C10 H10 SINGLE n 1.089 0.0100 0.980 0.0143 -5RA C10 H11 SINGLE n 1.089 0.0100 0.980 0.0143 -5RA C7 H13 SINGLE n 1.089 0.0100 0.979 0.0161 -5RA C7 H14 SINGLE n 1.089 0.0100 0.979 0.0161 -5RA C11 H16 SINGLE n 1.089 0.0100 0.980 0.0143 -5RA C11 H17 SINGLE n 1.089 0.0100 0.980 0.0143 -5RA C22 H18 SINGLE n 1.089 0.0100 0.981 0.0172 -5RA C22 H19 SINGLE n 1.089 0.0100 0.981 0.0172 -5RA C26 H20 SINGLE n 1.082 0.0130 0.944 0.0123 -5RA C29 H21 SINGLE n 1.082 0.0130 0.944 0.0171 -5RA C30 H22 SINGLE n 1.082 0.0130 0.943 0.0173 -5RA C35 H23 SINGLE n 1.082 0.0130 0.943 0.0170 -5RA C36 H24 SINGLE n 1.082 0.0130 0.943 0.0173 -5RA C38 H25 SINGLE n 1.082 0.0130 0.943 0.0173 -5RA C39 H26 SINGLE n 1.082 0.0130 0.943 0.0170 -5RA C46 H27 SINGLE n 1.089 0.0100 0.981 0.0172 -5RA C46 H28 SINGLE n 1.089 0.0100 0.981 0.0172 -5RA C50 H30 SINGLE n 1.089 0.0100 0.980 0.0143 -5RA C50 H31 SINGLE n 1.089 0.0100 0.980 0.0143 -5RA C53 H33 SINGLE n 1.089 0.0100 0.980 0.0143 -5RA C53 H34 SINGLE n 1.089 0.0100 0.980 0.0143 -5RA C54 H35 SINGLE n 1.089 0.0100 0.979 0.0161 -5RA C54 H36 SINGLE n 1.089 0.0100 0.979 0.0161 -5RA C55 H37 SINGLE n 1.089 0.0100 0.980 0.0143 -5RA C55 H38 SINGLE n 1.089 0.0100 0.980 0.0143 -5RA C66 H39 SINGLE n 1.089 0.0100 0.977 0.0113 -5RA C66 H40 SINGLE n 1.089 0.0100 0.977 0.0113 -5RA C66 H41 SINGLE n 1.089 0.0100 0.977 0.0113 +5RA C51 C50 SINGLE n 1.515 0.0200 1.515 0.0200 +5RA C51 N52 SINGLE n 1.482 0.0161 1.482 0.0161 +5RA C6 N2 SINGLE n 1.482 0.0161 1.482 0.0161 +5RA C6 C7 SINGLE n 1.514 0.0193 1.514 0.0193 +5RA C8 C7 SINGLE n 1.514 0.0193 1.514 0.0193 +5RA C8 N9 SINGLE n 1.469 0.0141 1.469 0.0141 +5RA C10 N9 SINGLE n 1.470 0.0131 1.470 0.0131 +5RA C10 C11 SINGLE n 1.515 0.0200 1.515 0.0200 +5RA N2 C11 SINGLE n 1.482 0.0161 1.482 0.0161 +5RA N9 C22 SINGLE n 1.473 0.0100 1.473 0.0100 +5RA C22 C23 SINGLE n 1.513 0.0116 1.513 0.0116 +5RA C23 C26 DOUBLE y 1.379 0.0109 1.379 0.0109 +5RA C23 C30 SINGLE y 1.388 0.0100 1.388 0.0100 +5RA C26 C27 SINGLE y 1.396 0.0100 1.396 0.0100 +5RA C27 C28 DOUBLE y 1.406 0.0100 1.406 0.0100 +5RA C27 C44 SINGLE n 1.440 0.0100 1.440 0.0100 +5RA C28 C29 SINGLE y 1.392 0.0100 1.392 0.0100 +5RA C28 C34 SINGLE n 1.487 0.0100 1.487 0.0100 +5RA C29 C30 DOUBLE y 1.385 0.0100 1.385 0.0100 +5RA C34 C35 DOUBLE y 1.391 0.0100 1.391 0.0100 +5RA C34 C39 SINGLE y 1.391 0.0100 1.391 0.0100 +5RA C35 C36 SINGLE y 1.385 0.0100 1.385 0.0100 +5RA C36 C37 DOUBLE y 1.388 0.0100 1.388 0.0100 +5RA C37 C38 SINGLE y 1.388 0.0100 1.388 0.0100 +5RA C37 C46 SINGLE n 1.513 0.0116 1.513 0.0116 +5RA C38 C39 DOUBLE y 1.385 0.0100 1.385 0.0100 +5RA C44 N45 TRIPLE n 1.143 0.0104 1.143 0.0104 +5RA C46 N47 SINGLE n 1.473 0.0100 1.473 0.0100 +5RA N47 C50 SINGLE n 1.470 0.0131 1.470 0.0131 +5RA N47 C55 SINGLE n 1.469 0.0141 1.469 0.0141 +5RA N52 C53 SINGLE n 1.482 0.0161 1.482 0.0161 +5RA N52 C66 SINGLE n 1.470 0.0150 1.470 0.0150 +5RA C53 C54 SINGLE n 1.514 0.0193 1.514 0.0193 +5RA C54 C55 SINGLE n 1.514 0.0193 1.514 0.0193 +5RA C1 N2 SINGLE n 1.470 0.0150 1.470 0.0150 +5RA C1 H1 SINGLE n 1.092 0.0100 0.974 0.0200 +5RA C1 H2 SINGLE n 1.092 0.0100 0.974 0.0200 +5RA C1 H3 SINGLE n 1.092 0.0100 0.974 0.0200 +5RA C51 H4 SINGLE n 1.092 0.0100 0.980 0.0176 +5RA C51 H5 SINGLE n 1.092 0.0100 0.980 0.0176 +5RA C6 H6 SINGLE n 1.092 0.0100 0.980 0.0176 +5RA C6 H7 SINGLE n 1.092 0.0100 0.980 0.0176 +5RA C8 H8 SINGLE n 1.092 0.0100 0.980 0.0176 +5RA C8 H9 SINGLE n 1.092 0.0100 0.980 0.0176 +5RA C10 H10 SINGLE n 1.092 0.0100 0.980 0.0176 +5RA C10 H11 SINGLE n 1.092 0.0100 0.980 0.0176 +5RA C7 H13 SINGLE n 1.092 0.0100 0.982 0.0163 +5RA C7 H14 SINGLE n 1.092 0.0100 0.982 0.0163 +5RA C11 H16 SINGLE n 1.092 0.0100 0.980 0.0176 +5RA C11 H17 SINGLE n 1.092 0.0100 0.980 0.0176 +5RA C22 H18 SINGLE n 1.092 0.0100 0.991 0.0200 +5RA C22 H19 SINGLE n 1.092 0.0100 0.991 0.0200 +5RA C26 H20 SINGLE n 1.085 0.0150 0.945 0.0132 +5RA C29 H21 SINGLE n 1.085 0.0150 0.942 0.0105 +5RA C30 H22 SINGLE n 1.085 0.0150 0.944 0.0143 +5RA C35 H23 SINGLE n 1.085 0.0150 0.944 0.0150 +5RA C36 H24 SINGLE n 1.085 0.0150 0.944 0.0143 +5RA C38 H25 SINGLE n 1.085 0.0150 0.944 0.0143 +5RA C39 H26 SINGLE n 1.085 0.0150 0.944 0.0150 +5RA C46 H27 SINGLE n 1.092 0.0100 0.991 0.0200 +5RA C46 H28 SINGLE n 1.092 0.0100 0.991 0.0200 +5RA C50 H30 SINGLE n 1.092 0.0100 0.980 0.0176 +5RA C50 H31 SINGLE n 1.092 0.0100 0.980 0.0176 +5RA C53 H33 SINGLE n 1.092 0.0100 0.980 0.0176 +5RA C53 H34 SINGLE n 1.092 0.0100 0.980 0.0176 +5RA C54 H35 SINGLE n 1.092 0.0100 0.982 0.0163 +5RA C54 H36 SINGLE n 1.092 0.0100 0.982 0.0163 +5RA C55 H37 SINGLE n 1.092 0.0100 0.980 0.0176 +5RA C55 H38 SINGLE n 1.092 0.0100 0.980 0.0176 +5RA C66 H39 SINGLE n 1.092 0.0100 0.974 0.0200 +5RA C66 H40 SINGLE n 1.092 0.0100 0.974 0.0200 +5RA C66 H41 SINGLE n 1.092 0.0100 0.974 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -179,139 +254,140 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5RA N2 C1 H1 109.480 1.50 -5RA N2 C1 H2 109.480 1.50 -5RA N2 C1 H3 109.480 1.50 -5RA H1 C1 H2 109.408 1.50 -5RA H1 C1 H3 109.408 1.50 -5RA H2 C1 H3 109.408 1.50 -5RA C50 C51 N52 113.481 1.80 -5RA C50 C51 H4 108.926 1.50 -5RA C50 C51 H5 108.926 1.50 -5RA N52 C51 H4 108.987 1.50 -5RA N52 C51 H5 108.987 1.50 -5RA H4 C51 H5 107.844 1.50 -5RA N2 C6 C7 113.952 1.84 -5RA N2 C6 H6 109.022 1.50 -5RA N2 C6 H7 109.022 1.50 -5RA C7 C6 H6 108.842 1.50 -5RA C7 C6 H7 108.842 1.50 -5RA H6 C6 H7 107.673 1.50 -5RA C7 C8 N9 114.317 1.50 -5RA C7 C8 H8 108.842 1.50 -5RA C7 C8 H9 108.842 1.50 -5RA N9 C8 H8 108.754 1.50 -5RA N9 C8 H9 108.754 1.50 -5RA H8 C8 H9 107.673 1.50 -5RA N9 C10 C11 113.437 1.77 -5RA N9 C10 H10 108.954 1.50 -5RA N9 C10 H11 108.954 1.50 -5RA C11 C10 H10 108.926 1.50 -5RA C11 C10 H11 108.926 1.50 -5RA H10 C10 H11 107.844 1.50 -5RA C6 N2 C11 112.216 2.51 -5RA C6 N2 C1 111.105 1.50 -5RA C11 N2 C1 110.723 1.51 -5RA C6 C7 C8 113.114 2.45 -5RA C6 C7 H13 108.861 1.50 -5RA C6 C7 H14 108.861 1.50 -5RA C8 C7 H13 108.861 1.50 -5RA C8 C7 H14 108.861 1.50 -5RA H13 C7 H14 107.594 1.73 -5RA C8 N9 C10 111.704 1.97 -5RA C8 N9 C22 111.190 1.67 -5RA C10 N9 C22 110.729 1.50 -5RA C10 C11 N2 113.481 1.80 -5RA C10 C11 H16 108.926 1.50 -5RA C10 C11 H17 108.926 1.50 -5RA N2 C11 H16 108.987 1.50 -5RA N2 C11 H17 108.987 1.50 -5RA H16 C11 H17 107.844 1.50 -5RA N9 C22 C23 113.106 1.51 -5RA N9 C22 H18 108.847 1.50 -5RA N9 C22 H19 108.847 1.50 -5RA C23 C22 H18 108.961 1.50 -5RA C23 C22 H19 108.961 1.50 -5RA H18 C22 H19 107.928 1.50 -5RA C22 C23 C26 120.941 1.50 -5RA C22 C23 C30 120.680 1.50 -5RA C26 C23 C30 118.379 1.50 -5RA C23 C26 C27 121.176 1.50 -5RA C23 C26 H20 119.066 1.50 -5RA C27 C26 H20 119.758 1.50 -5RA C26 C27 C28 120.611 1.50 -5RA C26 C27 C44 119.079 1.50 -5RA C28 C27 C44 120.310 1.50 -5RA C27 C28 C29 117.745 1.50 -5RA C27 C28 C34 122.932 1.76 -5RA C29 C28 C34 119.322 1.50 -5RA C28 C29 C30 121.288 1.50 -5RA C28 C29 H21 119.256 1.50 -5RA C30 C29 H21 119.456 1.50 -5RA C23 C30 C29 120.800 1.50 -5RA C23 C30 H22 119.628 1.50 -5RA C29 C30 H22 119.572 1.50 -5RA C28 C34 C35 121.186 1.50 -5RA C28 C34 C39 121.186 1.50 -5RA C35 C34 C39 117.628 1.50 -5RA C34 C35 C36 121.128 1.50 -5RA C34 C35 H23 119.445 1.50 -5RA C36 C35 H23 119.429 1.50 -5RA C35 C36 C37 120.894 1.50 -5RA C35 C36 H24 119.525 1.50 -5RA C37 C36 H24 119.581 1.50 -5RA C36 C37 C38 118.325 1.50 -5RA C36 C37 C46 120.837 1.50 -5RA C38 C37 C46 120.837 1.50 -5RA C37 C38 C39 120.894 1.50 -5RA C37 C38 H25 119.581 1.50 -5RA C39 C38 H25 119.525 1.50 -5RA C34 C39 C38 121.128 1.50 -5RA C34 C39 H26 119.445 1.50 -5RA C38 C39 H26 119.429 1.50 -5RA C27 C44 N45 177.968 1.50 -5RA C37 C46 N47 113.106 1.51 -5RA C37 C46 H27 108.961 1.50 -5RA C37 C46 H28 108.961 1.50 -5RA N47 C46 H27 108.847 1.50 -5RA N47 C46 H28 108.847 1.50 -5RA H27 C46 H28 107.928 1.50 -5RA C46 N47 C50 110.729 1.50 -5RA C46 N47 C55 111.190 1.67 -5RA C50 N47 C55 111.704 1.97 -5RA C51 C50 N47 113.437 1.77 -5RA C51 C50 H30 108.926 1.50 -5RA C51 C50 H31 108.926 1.50 -5RA N47 C50 H30 108.954 1.50 -5RA N47 C50 H31 108.954 1.50 -5RA H30 C50 H31 107.844 1.50 -5RA C51 N52 C53 112.216 2.51 -5RA C51 N52 C66 110.723 1.51 -5RA C53 N52 C66 111.105 1.50 -5RA N52 C53 C54 113.952 1.84 -5RA N52 C53 H33 109.022 1.50 -5RA N52 C53 H34 109.022 1.50 -5RA C54 C53 H33 108.842 1.50 -5RA C54 C53 H34 108.842 1.50 -5RA H33 C53 H34 107.673 1.50 -5RA C53 C54 C55 113.114 2.45 -5RA C53 C54 H35 108.861 1.50 -5RA C53 C54 H36 108.861 1.50 -5RA C55 C54 H35 108.861 1.50 -5RA C55 C54 H36 108.861 1.50 -5RA H35 C54 H36 107.594 1.73 -5RA N47 C55 C54 114.317 1.50 -5RA N47 C55 H37 108.754 1.50 -5RA N47 C55 H38 108.754 1.50 -5RA C54 C55 H37 108.842 1.50 -5RA C54 C55 H38 108.842 1.50 -5RA H37 C55 H38 107.673 1.50 -5RA N52 C66 H39 109.480 1.50 -5RA N52 C66 H40 109.480 1.50 -5RA N52 C66 H41 109.480 1.50 -5RA H39 C66 H40 109.408 1.50 -5RA H39 C66 H41 109.408 1.50 -5RA H40 C66 H41 109.408 1.50 +5RA N2 C1 H1 109.484 1.50 +5RA N2 C1 H2 109.484 1.50 +5RA N2 C1 H3 109.484 1.50 +5RA H1 C1 H2 109.430 1.62 +5RA H1 C1 H3 109.430 1.62 +5RA H2 C1 H3 109.430 1.62 +5RA C50 C51 N52 111.853 3.00 +5RA C50 C51 H4 108.959 1.50 +5RA C50 C51 H5 108.959 1.50 +5RA N52 C51 H4 109.152 1.50 +5RA N52 C51 H5 109.152 1.50 +5RA H4 C51 H5 107.919 1.50 +5RA N2 C6 C7 112.831 1.50 +5RA N2 C6 H6 108.850 1.50 +5RA N2 C6 H7 108.850 1.50 +5RA C7 C6 H6 108.861 1.50 +5RA C7 C6 H7 108.861 1.50 +5RA H6 C6 H7 107.637 1.50 +5RA C7 C8 N9 114.041 2.24 +5RA C7 C8 H8 108.861 1.50 +5RA C7 C8 H9 108.861 1.50 +5RA N9 C8 H8 108.784 1.50 +5RA N9 C8 H9 108.784 1.50 +5RA H8 C8 H9 107.637 1.50 +5RA N9 C10 C11 113.357 3.00 +5RA N9 C10 H10 109.020 1.50 +5RA N9 C10 H11 109.020 1.50 +5RA C11 C10 H10 108.959 1.50 +5RA C11 C10 H11 108.959 1.50 +5RA H10 C10 H11 107.919 1.50 +5RA C6 N2 C11 112.685 1.92 +5RA C6 N2 C1 110.769 1.95 +5RA C11 N2 C1 110.550 2.59 +5RA C6 C7 C8 113.207 3.00 +5RA C6 C7 H13 108.948 1.50 +5RA C6 C7 H14 108.948 1.50 +5RA C8 C7 H13 108.948 1.50 +5RA C8 C7 H14 108.948 1.50 +5RA H13 C7 H14 107.601 2.35 +5RA C8 N9 C10 111.852 3.00 +5RA C8 N9 C22 111.016 2.97 +5RA C10 N9 C22 110.852 1.89 +5RA C10 C11 N2 111.853 3.00 +5RA C10 C11 H16 108.959 1.50 +5RA C10 C11 H17 108.959 1.50 +5RA N2 C11 H16 109.152 1.50 +5RA N2 C11 H17 109.152 1.50 +5RA H16 C11 H17 107.919 1.50 +5RA N9 C22 C23 113.238 2.75 +5RA N9 C22 H18 108.917 1.50 +5RA N9 C22 H19 108.917 1.50 +5RA C23 C22 H18 108.995 1.50 +5RA C23 C22 H19 108.995 1.50 +5RA H18 C22 H19 107.886 1.50 +5RA C22 C23 C26 120.719 2.24 +5RA C22 C23 C30 120.823 1.50 +5RA C26 C23 C30 118.458 1.50 +5RA C23 C26 C27 121.124 1.50 +5RA C23 C26 H20 119.157 1.50 +5RA C27 C26 H20 119.719 1.50 +5RA C26 C27 C28 120.143 1.50 +5RA C26 C27 C44 119.283 1.50 +5RA C28 C27 C44 120.575 1.50 +5RA C27 C28 C29 118.104 1.50 +5RA C27 C28 C34 122.552 1.57 +5RA C29 C28 C34 119.344 1.91 +5RA C28 C29 C30 121.288 1.50 +5RA C28 C29 H21 119.272 1.50 +5RA C30 C29 H21 119.446 1.50 +5RA C23 C30 C29 120.878 1.50 +5RA C23 C30 H22 119.582 1.50 +5RA C29 C30 H22 119.540 1.50 +5RA C28 C34 C35 121.179 1.50 +5RA C28 C34 C39 121.179 1.50 +5RA C35 C34 C39 117.642 1.50 +5RA C34 C35 C36 121.051 1.50 +5RA C34 C35 H23 119.486 1.50 +5RA C36 C35 H23 119.463 1.50 +5RA C35 C36 C37 120.971 1.50 +5RA C35 C36 H24 119.494 1.50 +5RA C37 C36 H24 119.536 1.50 +5RA C36 C37 C38 118.316 1.50 +5RA C36 C37 C46 120.842 1.50 +5RA C38 C37 C46 120.842 1.50 +5RA C37 C38 C39 120.971 1.50 +5RA C37 C38 H25 119.536 1.50 +5RA C39 C38 H25 119.494 1.50 +5RA C34 C39 C38 121.051 1.50 +5RA C34 C39 H26 119.486 1.50 +5RA C38 C39 H26 119.463 1.50 +5RA C27 C44 N45 180.000 3.00 +5RA C37 C46 N47 113.238 2.75 +5RA C37 C46 H27 108.995 1.50 +5RA C37 C46 H28 108.995 1.50 +5RA N47 C46 H27 108.917 1.50 +5RA N47 C46 H28 108.917 1.50 +5RA H27 C46 H28 107.886 1.50 +5RA C46 N47 C50 110.852 1.89 +5RA C46 N47 C55 111.016 2.97 +5RA C50 N47 C55 111.852 3.00 +5RA C51 C50 N47 113.357 3.00 +5RA C51 C50 H30 108.959 1.50 +5RA C51 C50 H31 108.959 1.50 +5RA N47 C50 H30 109.020 1.50 +5RA N47 C50 H31 109.020 1.50 +5RA H30 C50 H31 107.919 1.50 +5RA C51 N52 C53 112.685 1.92 +5RA C51 N52 C66 110.550 2.59 +5RA C53 N52 C66 110.769 1.95 +5RA N52 C53 C54 112.831 1.50 +5RA N52 C53 H33 108.850 1.50 +5RA N52 C53 H34 108.850 1.50 +5RA C54 C53 H33 108.861 1.50 +5RA C54 C53 H34 108.861 1.50 +5RA H33 C53 H34 107.637 1.50 +5RA C53 C54 C55 113.207 3.00 +5RA C53 C54 H35 108.948 1.50 +5RA C53 C54 H36 108.948 1.50 +5RA C55 C54 H35 108.948 1.50 +5RA C55 C54 H36 108.948 1.50 +5RA H35 C54 H36 107.601 2.35 +5RA N47 C55 C54 114.041 2.24 +5RA N47 C55 H37 108.784 1.50 +5RA N47 C55 H38 108.784 1.50 +5RA C54 C55 H37 108.861 1.50 +5RA C54 C55 H38 108.861 1.50 +5RA H37 C55 H38 107.637 1.50 +5RA N52 C66 H39 109.484 1.50 +5RA N52 C66 H40 109.484 1.50 +5RA N52 C66 H41 109.484 1.50 +5RA H39 C66 H40 109.430 1.62 +5RA H39 C66 H41 109.430 1.62 +5RA H40 C66 H41 109.430 1.62 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -322,40 +398,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5RA sp3_sp3_121 H1 C1 N2 C6 180.000 10.0 3 -5RA const_sp2_sp2_3 C22 C23 C26 C27 180.000 5.0 2 -5RA const_43 C22 C23 C30 C29 180.000 10.0 2 -5RA const_sp2_sp2_6 C23 C26 C27 C44 180.000 5.0 2 -5RA const_11 C44 C27 C28 C29 180.000 10.0 2 -5RA other_tor_1 N45 C44 C27 C26 90.000 10.0 1 -5RA const_13 C27 C28 C29 C30 0.000 10.0 2 -5RA sp2_sp2_1 C27 C28 C34 C35 180.000 5.0 2 -5RA const_17 C28 C29 C30 C23 0.000 10.0 2 -5RA const_23 C28 C34 C35 C36 180.000 10.0 2 -5RA const_47 C28 C34 C39 C38 180.000 10.0 2 -5RA const_25 C34 C35 C36 C37 0.000 10.0 2 -5RA const_30 C35 C36 C37 C46 180.000 10.0 2 -5RA const_35 C46 C37 C38 C39 180.000 10.0 2 -5RA sp2_sp3_8 C36 C37 C46 N47 -90.000 10.0 6 -5RA sp3_sp3_1 N47 C50 C51 N52 180.000 10.0 3 -5RA sp3_sp3_10 C50 C51 N52 C53 180.000 10.0 3 -5RA const_37 C37 C38 C39 C34 0.000 10.0 2 -5RA sp3_sp3_73 C37 C46 N47 C50 180.000 10.0 3 -5RA sp3_sp3_79 C51 C50 N47 C46 180.000 10.0 3 -5RA sp3_sp3_85 C54 C55 N47 C46 180.000 10.0 3 -5RA sp3_sp3_91 C54 C53 N52 C51 180.000 10.0 3 -5RA sp3_sp3_97 H39 C66 N52 C51 180.000 10.0 3 -5RA sp3_sp3_103 N52 C53 C54 C55 180.000 10.0 3 -5RA sp3_sp3_112 C53 C54 C55 N47 180.000 10.0 3 -5RA sp3_sp3_16 C7 C6 N2 C11 180.000 10.0 3 -5RA sp3_sp3_22 N2 C6 C7 C8 180.000 10.0 3 -5RA sp3_sp3_31 C6 C7 C8 N9 180.000 10.0 3 -5RA sp3_sp3_40 C7 C8 N9 C10 180.000 10.0 3 -5RA sp3_sp3_46 C11 C10 N9 C8 180.000 10.0 3 -5RA sp3_sp3_52 N9 C10 C11 N2 180.000 10.0 3 -5RA sp3_sp3_61 C10 C11 N2 C6 180.000 10.0 3 -5RA sp3_sp3_67 C23 C22 N9 C8 180.000 10.0 3 -5RA sp2_sp3_2 C26 C23 C22 N9 -90.000 10.0 6 +5RA sp3_sp3_1 H1 C1 N2 C6 180.000 10.0 3 +5RA const_0 C22 C23 C26 C27 180.000 0.0 1 +5RA const_1 C22 C23 C30 C29 180.000 0.0 1 +5RA const_2 C23 C26 C27 C44 180.000 0.0 1 +5RA const_3 C44 C27 C28 C29 180.000 0.0 1 +5RA const_4 C27 C28 C29 C30 0.000 0.0 1 +5RA sp2_sp2_1 C27 C28 C34 C35 180.000 5.0 2 +5RA const_5 C28 C29 C30 C23 0.000 0.0 1 +5RA const_6 C28 C34 C35 C36 180.000 0.0 1 +5RA const_7 C28 C34 C39 C38 180.000 0.0 1 +5RA const_8 C34 C35 C36 C37 0.000 0.0 1 +5RA const_9 C35 C36 C37 C46 180.000 0.0 1 +5RA const_10 C46 C37 C38 C39 180.000 0.0 1 +5RA sp2_sp3_1 C36 C37 C46 N47 -90.000 20.0 6 +5RA sp3_sp3_2 N47 C50 C51 N52 180.000 10.0 3 +5RA sp3_sp3_3 C50 C51 N52 C53 -60.000 10.0 3 +5RA const_11 C37 C38 C39 C34 0.000 0.0 1 +5RA sp3_sp3_4 C37 C46 N47 C50 180.000 10.0 3 +5RA sp3_sp3_5 C51 C50 N47 C46 -60.000 10.0 3 +5RA sp3_sp3_6 C54 C55 N47 C46 180.000 10.0 3 +5RA sp3_sp3_7 C54 C53 N52 C51 180.000 10.0 3 +5RA sp3_sp3_8 H39 C66 N52 C51 -60.000 10.0 3 +5RA sp3_sp3_9 N52 C53 C54 C55 180.000 10.0 3 +5RA sp3_sp3_10 C53 C54 C55 N47 180.000 10.0 3 +5RA sp3_sp3_11 C7 C6 N2 C11 180.000 10.0 3 +5RA sp3_sp3_12 N2 C6 C7 C8 180.000 10.0 3 +5RA sp3_sp3_13 C6 C7 C8 N9 180.000 10.0 3 +5RA sp3_sp3_14 C7 C8 N9 C10 -60.000 10.0 3 +5RA sp3_sp3_15 C11 C10 N9 C8 180.000 10.0 3 +5RA sp3_sp3_16 N9 C10 C11 N2 180.000 10.0 3 +5RA sp3_sp3_17 C10 C11 N2 C6 -60.000 10.0 3 +5RA sp3_sp3_18 C23 C22 N9 C8 -60.000 10.0 3 +5RA sp2_sp3_2 C26 C23 C22 N9 -90.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -364,57 +440,78 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -5RA chir_1 N2 C11 C6 C1 positive -5RA chir_2 N9 C10 C22 C8 negative -5RA chir_3 N47 C50 C46 C55 positive -5RA chir_4 N52 C51 C53 C66 positive +5RA chir_1 N2 C11 C6 C1 both +5RA chir_2 N9 C10 C22 C8 both +5RA chir_3 N47 C50 C46 C55 both +5RA chir_4 N52 C51 C53 C66 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5RA plan-1 C22 0.020 -5RA plan-1 C23 0.020 -5RA plan-1 C26 0.020 -5RA plan-1 C27 0.020 -5RA plan-1 C28 0.020 -5RA plan-1 C29 0.020 -5RA plan-1 C30 0.020 -5RA plan-1 C34 0.020 -5RA plan-1 C44 0.020 -5RA plan-1 H20 0.020 -5RA plan-1 H21 0.020 -5RA plan-1 H22 0.020 -5RA plan-2 C28 0.020 -5RA plan-2 C34 0.020 -5RA plan-2 C35 0.020 -5RA plan-2 C36 0.020 -5RA plan-2 C37 0.020 -5RA plan-2 C38 0.020 -5RA plan-2 C39 0.020 -5RA plan-2 C46 0.020 -5RA plan-2 H23 0.020 -5RA plan-2 H24 0.020 -5RA plan-2 H25 0.020 -5RA plan-2 H26 0.020 +5RA plan-1 C22 0.020 +5RA plan-1 C23 0.020 +5RA plan-1 C26 0.020 +5RA plan-1 C27 0.020 +5RA plan-1 C28 0.020 +5RA plan-1 C29 0.020 +5RA plan-1 C30 0.020 +5RA plan-1 C34 0.020 +5RA plan-1 C44 0.020 +5RA plan-1 H20 0.020 +5RA plan-1 H21 0.020 +5RA plan-1 H22 0.020 +5RA plan-2 C28 0.020 +5RA plan-2 C34 0.020 +5RA plan-2 C35 0.020 +5RA plan-2 C36 0.020 +5RA plan-2 C37 0.020 +5RA plan-2 C38 0.020 +5RA plan-2 C39 0.020 +5RA plan-2 C46 0.020 +5RA plan-2 H23 0.020 +5RA plan-2 H24 0.020 +5RA plan-2 H25 0.020 +5RA plan-2 H26 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5RA ring-1 C23 YES +5RA ring-1 C26 YES +5RA ring-1 C27 YES +5RA ring-1 C28 YES +5RA ring-1 C29 YES +5RA ring-1 C30 YES +5RA ring-2 C34 YES +5RA ring-2 C35 YES +5RA ring-2 C36 YES +5RA ring-2 C37 YES +5RA ring-2 C38 YES +5RA ring-2 C39 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5RA InChI InChI 1.03 InChI=1S/C27H37N5/c1-29-11-3-13-31(17-15-29)21-23-5-8-25(9-6-23)27-10-7-24(19-26(27)20-28)22-32-14-4-12-30(2)16-18-32/h5-10,19H,3-4,11-18,21-22H2,1-2H3 -5RA InChIKey InChI 1.03 MJTWJYMXCDQAOT-UHFFFAOYSA-N -5RA SMILES_CANONICAL CACTVS 3.385 CN1CCCN(CC1)Cc2ccc(cc2)c3ccc(CN4CCCN(C)CC4)cc3C#N -5RA SMILES CACTVS 3.385 CN1CCCN(CC1)Cc2ccc(cc2)c3ccc(CN4CCCN(C)CC4)cc3C#N -5RA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 CN1CCCN(CC1)Cc2ccc(cc2)c3ccc(cc3C#N)CN4CCCN(CC4)C -5RA SMILES "OpenEye OEToolkits" 2.0.4 CN1CCCN(CC1)Cc2ccc(cc2)c3ccc(cc3C#N)CN4CCCN(CC4)C +5RA InChI InChI 1.03 "InChI=1S/C27H37N5/c1-29-11-3-13-31(17-15-29)21-23-5-8-25(9-6-23)27-10-7-24(19-26(27)20-28)22-32-14-4-12-30(2)16-18-32/h5-10,19H,3-4,11-18,21-22H2,1-2H3" +5RA InChIKey InChI 1.03 MJTWJYMXCDQAOT-UHFFFAOYSA-N +5RA SMILES_CANONICAL CACTVS 3.385 "CN1CCCN(CC1)Cc2ccc(cc2)c3ccc(CN4CCCN(C)CC4)cc3C#N" +5RA SMILES CACTVS 3.385 "CN1CCCN(CC1)Cc2ccc(cc2)c3ccc(CN4CCCN(C)CC4)cc3C#N" +5RA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CN1CCCN(CC1)Cc2ccc(cc2)c3ccc(cc3C#N)CN4CCCN(CC4)C" +5RA SMILES "OpenEye OEToolkits" 2.0.4 "CN1CCCN(CC1)Cc2ccc(cc2)c3ccc(cc3C#N)CN4CCCN(CC4)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5RA acedrg 243 "dictionary generator" -5RA acedrg_database 11 "data source" -5RA rdkit 2017.03.2 "Chemoinformatics tool" -5RA refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5RA acedrg 326 "dictionary generator" +5RA acedrg_database 12 "data source" +5RA rdkit 2023.03.3 "Chemoinformatics tool" +5RA servalcat 0.4.120 'optimization tool' diff --git a/5/5RV.cif b/5/5RV.cif index 5b9670770..99ab07673 100644 --- a/5/5RV.cif +++ b/5/5RV.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,93 +7,131 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5RV 5RV 2-[(2-azanyl-6-oxidanylidene-3,9-dihydropurin-8-yl)sulfanylmethyl]benzenecarbonitrile NON-POLYMER 31 21 . -# +5RV 5RV "2-[(2-azanyl-6-oxidanylidene-3,9-dihydropurin-8-yl)sulfanylmethyl]benzenecarbonitrile" NON-POLYMER 31 21 . + data_comp_5RV -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5RV C1 C CSP 0 -8.995 9.401 -19.082 -5RV C2 C CR16 0 -7.422 6.133 -18.266 -5RV C3 C CR16 0 -6.079 6.450 -18.280 -5RV C4 C CR16 0 -8.368 7.102 -18.529 -5RV C5 C CR16 0 -5.675 7.749 -18.559 -5RV C6 C CR6 0 -7.980 8.413 -18.812 -5RV C7 C CR6 0 -6.606 8.755 -18.829 -5RV C8 C CR56 0 -4.155 8.498 -23.503 -5RV C9 C CR56 0 -5.223 7.626 -23.288 -5RV C10 C CR6 0 -3.156 8.138 -24.405 -5RV C11 C CR6 0 -4.267 6.112 -24.846 -5RV C12 C CR5 0 -5.476 9.417 -22.046 -5RV C13 C CH2 0 -6.120 10.151 -19.128 -5RV N14 N NSP 0 -9.776 10.217 -19.291 -5RV N15 N NR6 0 -5.266 6.433 -23.968 -5RV N16 N NR5 0 -6.040 8.232 -22.364 -5RV N17 N NRD6 0 -3.234 6.927 -25.073 -5RV N18 N NRD5 0 -4.327 9.628 -22.711 -5RV N19 N NH2 0 -4.346 4.946 -25.487 -5RV O20 O O 0 -2.179 8.861 -24.647 -5RV S21 S S2 0 -6.190 10.518 -20.899 -5RV H1 H H 0 -7.695 5.250 -18.076 -5RV H2 H H 0 -5.434 5.784 -18.099 -5RV H3 H H 0 -9.281 6.876 -18.517 -5RV H4 H H 0 -4.756 7.957 -18.567 -5RV H5 H H 0 -5.198 10.245 -18.823 -5RV H6 H H 0 -6.665 10.799 -18.644 -5RV H7 H H 0 -5.938 5.871 -23.840 -5RV H8 H H 0 -6.791 7.905 -22.042 -5RV H10 H H 0 -3.625 4.457 -25.590 -5RV H11 H H 0 -5.118 4.674 -25.803 +5RV C1 C1 C CSP 0 -3.429 2.469 0.289 +5RV C2 C2 C CR16 0 -5.877 -0.197 -0.522 +5RV C3 C3 C CR16 0 -5.057 -1.274 -0.748 +5RV C4 C4 C CR16 0 -5.337 1.025 -0.183 +5RV C5 C5 C CR16 0 -3.684 -1.135 -0.638 +5RV C6 C6 C CR6 0 -3.953 1.172 -0.068 +5RV C7 C7 C CR6 0 -3.102 0.072 -0.288 +5RV C8 C8 C CR56 0 3.065 -1.216 0.660 +5RV C9 C9 C CR56 0 2.863 -0.049 -0.061 +5RV C10 C10 C CR6 0 4.434 -1.662 0.831 +5RV C11 C11 C CR6 0 5.208 0.168 -0.389 +5RV C12 C12 C CR5 0 0.931 -0.860 0.621 +5RV C13 C13 C CH2 0 -1.600 0.182 -0.190 +5RV N14 N1 N NSP 0 -3.013 3.495 0.570 +5RV N15 N2 N NH1 0 3.941 0.631 -0.579 +5RV N16 N3 N NH1 0 1.506 0.156 -0.084 +5RV N17 N4 N N20 0 5.457 -0.944 0.294 +5RV N18 N5 N N20 0 1.830 -1.712 1.074 +5RV N19 N6 N NH2 0 6.219 0.867 -0.913 +5RV O20 O1 O O 0 4.726 -2.671 1.445 +5RV S21 S1 S S2 0 -0.793 -1.062 0.872 +5RV H1 H1 H H 0 -6.814 -0.292 -0.599 +5RV H2 H2 H H 0 -5.428 -2.110 -0.981 +5RV H3 H3 H H 0 -5.904 1.762 -0.028 +5RV H4 H4 H H 0 -3.131 -1.883 -0.796 +5RV H5 H5 H H 0 -1.230 0.101 -1.090 +5RV H6 H6 H H 0 -1.358 1.065 0.143 +5RV H7 H7 H H 0 3.818 1.379 -1.043 +5RV H8 H8 H H 0 1.117 0.834 -0.475 +5RV H10 H10 H H 0 7.044 0.586 -0.804 +5RV H11 H11 H H 0 6.074 1.605 -1.365 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5RV C1 C(C[6a]C[6a]2)(N) +5RV C2 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +5RV C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +5RV C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +5RV C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +5RV C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +5RV C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHS){1|C<3>,2|H<1>} +5RV C8 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]){1|C<3>,1|S<2>,2|H<1>} +5RV C9 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]H){1|N<2>,1|N<3>,1|O<1>,1|S<2>} +5RV C10 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(O){1|C<3>,3|N<3>} +5RV C11 C[6a](N[6a]C[5a,6a]H)(N[6a]C[6a])(NHH){1|C<3>,1|N<3>,1|O<1>} +5RV C12 C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC){1|C<3>,1|N<3>} +5RV C13 C(C[6a]C[6a]2)(SC[5a])(H)2 +5RV N14 N(CC[6a]) +5RV N15 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N)(H){1|H<1>,1|N<2>,2|C<3>} +5RV N16 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]S)(H){1|H<1>,2|C<3>} +5RV N17 N[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]N){1|C<3>,1|H<1>,1|N<2>} +5RV N18 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|H<1>,1|N<2>,1|N<3>,1|O<1>} +5RV N19 N(C[6a]N[6a]2)(H)2 +5RV O20 O(C[6a]C[5a,6a]N[6a]) +5RV S21 S(C[5a]N[5a]2)(CC[6a]HH) +5RV H1 H(C[6a]C[6a]2) +5RV H2 H(C[6a]C[6a]2) +5RV H3 H(C[6a]C[6a]2) +5RV H4 H(C[6a]C[6a]2) +5RV H5 H(CC[6a]HS) +5RV H6 H(CC[6a]HS) +5RV H7 H(N[6a]C[5a,6a]C[6a]) +5RV H8 H(N[5a]C[5a,6a]C[5a]) +5RV H10 H(NC[6a]H) +5RV H11 H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5RV C11 N19 SINGLE n 1.333 0.0100 1.333 0.0100 -5RV C11 N17 DOUBLE y 1.328 0.0100 1.328 0.0100 -5RV C11 N15 SINGLE y 1.362 0.0100 1.362 0.0100 -5RV C10 N17 SINGLE y 1.367 0.0200 1.367 0.0200 -5RV C9 N15 SINGLE y 1.361 0.0200 1.361 0.0200 -5RV C10 O20 DOUBLE n 1.239 0.0136 1.239 0.0136 -5RV C8 C10 SINGLE y 1.391 0.0200 1.391 0.0200 -5RV C8 C9 DOUBLE y 1.403 0.0200 1.403 0.0200 -5RV C9 N16 SINGLE y 1.375 0.0109 1.375 0.0109 -5RV C8 N18 SINGLE y 1.391 0.0100 1.391 0.0100 -5RV C12 N16 SINGLE y 1.347 0.0155 1.347 0.0155 -5RV C12 N18 DOUBLE y 1.338 0.0200 1.338 0.0200 -5RV C12 S21 SINGLE n 1.744 0.0119 1.744 0.0119 -5RV C13 S21 SINGLE n 1.809 0.0191 1.809 0.0191 -5RV C1 N14 TRIPLE n 1.149 0.0200 1.149 0.0200 -5RV C7 C13 SINGLE n 1.505 0.0100 1.505 0.0100 -5RV C1 C6 SINGLE n 1.440 0.0102 1.440 0.0102 -5RV C6 C7 DOUBLE y 1.403 0.0134 1.403 0.0134 -5RV C5 C7 SINGLE y 1.393 0.0100 1.393 0.0100 -5RV C4 C6 SINGLE y 1.392 0.0100 1.392 0.0100 -5RV C3 C5 DOUBLE y 1.387 0.0100 1.387 0.0100 -5RV C2 C4 DOUBLE y 1.375 0.0100 1.375 0.0100 -5RV C2 C3 SINGLE y 1.376 0.0124 1.376 0.0124 -5RV C2 H1 SINGLE n 1.082 0.0130 0.944 0.0150 -5RV C3 H2 SINGLE n 1.082 0.0130 0.944 0.0175 -5RV C4 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -5RV C5 H4 SINGLE n 1.082 0.0130 0.943 0.0173 -5RV C13 H5 SINGLE n 1.089 0.0100 0.975 0.0100 -5RV C13 H6 SINGLE n 1.089 0.0100 0.975 0.0100 -5RV N15 H7 SINGLE n 1.016 0.0100 0.885 0.0200 -5RV N16 H8 SINGLE n 1.016 0.0100 0.880 0.0200 -5RV N19 H10 SINGLE n 1.016 0.0100 0.877 0.0200 -5RV N19 H11 SINGLE n 1.016 0.0100 0.877 0.0200 +5RV C11 N19 SINGLE n 1.334 0.0100 1.334 0.0100 +5RV C11 N17 DOUBLE y 1.325 0.0100 1.325 0.0100 +5RV C11 N15 SINGLE y 1.358 0.0100 1.358 0.0100 +5RV C10 N17 SINGLE y 1.361 0.0138 1.361 0.0138 +5RV C9 N15 SINGLE y 1.376 0.0131 1.376 0.0131 +5RV C10 O20 DOUBLE n 1.217 0.0176 1.217 0.0176 +5RV C8 C10 SINGLE y 1.453 0.0100 1.453 0.0100 +5RV C8 C9 DOUBLE y 1.407 0.0200 1.407 0.0200 +5RV C9 N16 SINGLE y 1.376 0.0120 1.376 0.0120 +5RV C8 N18 SINGLE y 1.393 0.0100 1.393 0.0100 +5RV C12 N16 SINGLE y 1.360 0.0105 1.360 0.0105 +5RV C12 N18 DOUBLE y 1.316 0.0100 1.316 0.0100 +5RV C12 S21 SINGLE n 1.750 0.0100 1.750 0.0100 +5RV C13 S21 SINGLE n 1.821 0.0110 1.821 0.0110 +5RV C1 N14 TRIPLE n 1.143 0.0104 1.143 0.0104 +5RV C7 C13 SINGLE n 1.505 0.0100 1.505 0.0100 +5RV C1 C6 SINGLE n 1.442 0.0100 1.442 0.0100 +5RV C6 C7 DOUBLE y 1.403 0.0105 1.403 0.0105 +5RV C5 C7 SINGLE y 1.383 0.0100 1.383 0.0100 +5RV C4 C6 SINGLE y 1.396 0.0100 1.396 0.0100 +5RV C3 C5 DOUBLE y 1.385 0.0100 1.385 0.0100 +5RV C2 C4 DOUBLE y 1.379 0.0100 1.379 0.0100 +5RV C2 C3 SINGLE y 1.376 0.0151 1.376 0.0151 +5RV C2 H1 SINGLE n 1.085 0.0150 0.945 0.0183 +5RV C3 H2 SINGLE n 1.085 0.0150 0.944 0.0180 +5RV C4 H3 SINGLE n 1.085 0.0150 0.943 0.0163 +5RV C5 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +5RV C13 H5 SINGLE n 1.092 0.0100 0.976 0.0100 +5RV C13 H6 SINGLE n 1.092 0.0100 0.976 0.0100 +5RV N15 H7 SINGLE n 1.013 0.0120 0.889 0.0200 +5RV N16 H8 SINGLE n 1.013 0.0120 0.877 0.0200 +5RV N19 H10 SINGLE n 1.013 0.0120 0.877 0.0200 +5RV N19 H11 SINGLE n 1.013 0.0120 0.877 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -102,58 +139,59 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5RV N14 C1 C6 177.968 1.50 -5RV C4 C2 C3 120.149 1.50 -5RV C4 C2 H1 119.880 1.50 -5RV C3 C2 H1 119.971 1.50 -5RV C5 C3 C2 120.149 1.50 -5RV C5 C3 H2 119.880 1.50 -5RV C2 C3 H2 119.971 1.50 -5RV C6 C4 C2 119.948 1.50 -5RV C6 C4 H3 120.092 1.50 -5RV C2 C4 H3 119.960 1.50 -5RV C7 C5 C3 121.380 1.50 -5RV C7 C5 H4 119.153 1.50 -5RV C3 C5 H4 119.467 1.50 -5RV C1 C6 C7 120.203 1.54 -5RV C1 C6 C4 119.975 1.50 -5RV C7 C6 C4 119.821 1.50 -5RV C13 C7 C6 121.673 1.50 -5RV C13 C7 C5 119.775 1.50 -5RV C6 C7 C5 118.552 1.50 -5RV C10 C8 C9 120.613 1.50 -5RV C10 C8 N18 130.322 1.89 -5RV C9 C8 N18 109.065 1.50 -5RV N15 C9 C8 120.059 1.50 -5RV N15 C9 N16 133.337 1.50 -5RV C8 C9 N16 106.604 1.50 -5RV N17 C10 O20 117.157 1.50 -5RV N17 C10 C8 120.356 1.68 -5RV O20 C10 C8 122.487 1.50 -5RV N19 C11 N17 120.408 1.50 -5RV N19 C11 N15 118.528 1.50 -5RV N17 C11 N15 121.064 1.50 -5RV N16 C12 N18 111.889 1.50 -5RV N16 C12 S21 122.654 2.05 -5RV N18 C12 S21 125.458 3.00 -5RV S21 C13 C7 111.115 3.00 -5RV S21 C13 H5 109.066 1.50 -5RV S21 C13 H6 109.066 1.50 -5RV C7 C13 H5 109.312 1.50 -5RV C7 C13 H6 109.312 1.50 -5RV H5 C13 H6 108.294 1.50 -5RV C11 N15 C9 119.469 1.50 -5RV C11 N15 H7 120.033 1.95 -5RV C9 N15 H7 120.497 1.50 -5RV C9 N16 C12 107.310 1.50 -5RV C9 N16 H8 126.086 1.82 -5RV C12 N16 H8 126.604 1.50 -5RV C11 N17 C10 118.438 1.50 -5RV C8 N18 C12 105.132 1.50 -5RV C11 N19 H10 119.700 2.06 -5RV C11 N19 H11 119.700 2.06 -5RV H10 N19 H11 120.601 1.96 -5RV C12 S21 C13 120.000 3.00 +5RV N14 C1 C6 180.000 3.00 +5RV C4 C2 C3 120.210 1.50 +5RV C4 C2 H1 119.840 1.50 +5RV C3 C2 H1 119.950 1.50 +5RV C5 C3 C2 120.210 1.50 +5RV C5 C3 H2 119.840 1.50 +5RV C2 C3 H2 119.950 1.50 +5RV C6 C4 C2 119.779 1.50 +5RV C6 C4 H3 120.193 1.50 +5RV C2 C4 H3 120.028 1.50 +5RV C7 C5 C3 121.421 1.50 +5RV C7 C5 H4 119.123 1.50 +5RV C3 C5 H4 119.456 1.50 +5RV C1 C6 C7 119.971 1.81 +5RV C1 C6 C4 119.862 1.68 +5RV C7 C6 C4 120.167 1.50 +5RV C13 C7 C6 121.324 1.50 +5RV C13 C7 C5 120.463 1.51 +5RV C6 C7 C5 118.212 1.50 +5RV C10 C8 C9 120.335 3.00 +5RV C10 C8 N18 130.688 3.00 +5RV C9 C8 N18 108.976 2.03 +5RV N15 C9 C8 119.579 1.50 +5RV N15 C9 N16 133.782 1.50 +5RV C8 C9 N16 106.639 1.50 +5RV N17 C10 O20 116.836 1.98 +5RV N17 C10 C8 120.630 1.50 +5RV O20 C10 C8 122.533 1.50 +5RV N19 C11 N17 120.501 1.50 +5RV N19 C11 N15 118.304 1.50 +5RV N17 C11 N15 121.195 1.50 +5RV N16 C12 N18 111.761 1.64 +5RV N16 C12 S21 121.336 3.00 +5RV N18 C12 S21 126.903 3.00 +5RV S21 C13 C7 112.833 3.00 +5RV S21 C13 H5 109.272 1.50 +5RV S21 C13 H6 109.272 1.50 +5RV C7 C13 H5 109.135 1.50 +5RV C7 C13 H6 109.135 1.50 +5RV H5 C13 H6 108.094 1.50 +5RV C11 N15 C9 119.630 1.50 +5RV C11 N15 H7 119.599 3.00 +5RV C9 N15 H7 120.771 1.50 +5RV C9 N16 C12 107.358 1.50 +5RV C9 N16 H8 126.331 3.00 +5RV C12 N16 H8 126.311 3.00 +5RV C11 N17 C10 118.630 1.90 +5RV C8 N18 C12 105.265 1.54 +5RV C11 N19 H10 119.773 3.00 +5RV C11 N19 H11 119.773 3.00 +5RV H10 N19 H11 120.454 3.00 +5RV C12 S21 C13 99.351 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -164,80 +202,111 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5RV other_tor_1 N14 C1 C6 C7 90.000 10.0 1 -5RV const_11 N19 C11 N15 C9 180.000 10.0 2 -5RV const_sp2_sp2_8 N19 C11 N17 C10 180.000 5.0 2 -5RV sp2_sp2_3 N17 C11 N19 H10 0.000 5.0 2 -5RV const_27 S21 C12 N16 C9 180.000 10.0 2 -5RV const_30 S21 C12 N18 C8 180.000 10.0 2 -5RV sp2_sp2_5 N16 C12 S21 C13 180.000 5.0 2 -5RV sp3_sp3_1 C7 C13 S21 C12 180.000 10.0 3 -5RV const_53 C4 C2 C3 C5 0.000 10.0 2 -5RV const_31 C3 C2 C4 C6 0.000 10.0 2 -5RV const_47 C2 C3 C5 C7 0.000 10.0 2 -5RV const_36 C2 C4 C6 C1 180.000 10.0 2 -5RV const_44 C3 C5 C7 C13 180.000 10.0 2 -5RV const_42 C1 C6 C7 C13 0.000 10.0 2 -5RV sp2_sp3_2 C6 C7 C13 S21 -90.000 10.0 6 -5RV const_52 C10 C8 N18 C12 180.000 10.0 2 -5RV const_17 C10 C8 C9 N15 0.000 10.0 2 -5RV const_sp2_sp2_3 O20 C10 C8 C9 180.000 5.0 2 -5RV const_13 C8 C9 N15 C11 0.000 10.0 2 -5RV const_23 N15 C9 N16 C12 180.000 10.0 2 -5RV const_sp2_sp2_6 O20 C10 N17 C11 180.000 5.0 2 +5RV const_0 N19 C11 N15 C9 180.000 0.0 1 +5RV const_1 N19 C11 N17 C10 180.000 0.0 1 +5RV sp2_sp2_1 N17 C11 N19 H10 0.000 5.0 2 +5RV const_2 S21 C12 N16 C9 180.000 0.0 1 +5RV const_3 S21 C12 N18 C8 180.000 0.0 1 +5RV sp2_sp2_2 N16 C12 S21 C13 180.000 5.0 2 +5RV sp2_sp3_1 C7 C13 S21 C12 180.000 20.0 3 +5RV const_4 C4 C2 C3 C5 0.000 0.0 1 +5RV const_5 C3 C2 C4 C6 0.000 0.0 1 +5RV const_6 C2 C3 C5 C7 0.000 0.0 1 +5RV const_7 C2 C4 C6 C1 180.000 0.0 1 +5RV const_8 C3 C5 C7 C13 180.000 0.0 1 +5RV const_9 C1 C6 C7 C13 0.000 0.0 1 +5RV sp2_sp3_2 C6 C7 C13 S21 -90.000 20.0 6 +5RV const_10 C10 C8 N18 C12 180.000 0.0 1 +5RV const_11 C10 C8 C9 N15 0.000 0.0 1 +5RV const_12 O20 C10 C8 C9 180.000 0.0 1 +5RV const_13 C8 C9 N15 C11 0.000 0.0 1 +5RV const_14 N15 C9 N16 C12 180.000 0.0 1 +5RV const_15 O20 C10 N17 C11 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5RV plan-1 C10 0.020 -5RV plan-1 C11 0.020 -5RV plan-1 C12 0.020 -5RV plan-1 C8 0.020 -5RV plan-1 C9 0.020 -5RV plan-1 H7 0.020 -5RV plan-1 H8 0.020 -5RV plan-1 N15 0.020 -5RV plan-1 N16 0.020 -5RV plan-1 N17 0.020 -5RV plan-1 N18 0.020 -5RV plan-1 N19 0.020 -5RV plan-1 O20 0.020 -5RV plan-1 S21 0.020 -5RV plan-2 C1 0.020 -5RV plan-2 C13 0.020 -5RV plan-2 C2 0.020 -5RV plan-2 C3 0.020 -5RV plan-2 C4 0.020 -5RV plan-2 C5 0.020 -5RV plan-2 C6 0.020 -5RV plan-2 C7 0.020 -5RV plan-2 H1 0.020 -5RV plan-2 H2 0.020 -5RV plan-2 H3 0.020 -5RV plan-2 H4 0.020 -5RV plan-3 C11 0.020 -5RV plan-3 H10 0.020 -5RV plan-3 H11 0.020 -5RV plan-3 N19 0.020 +5RV plan-1 C10 0.020 +5RV plan-1 C11 0.020 +5RV plan-1 C8 0.020 +5RV plan-1 C9 0.020 +5RV plan-1 H7 0.020 +5RV plan-1 N15 0.020 +5RV plan-1 N16 0.020 +5RV plan-1 N17 0.020 +5RV plan-1 N18 0.020 +5RV plan-1 N19 0.020 +5RV plan-1 O20 0.020 +5RV plan-2 C10 0.020 +5RV plan-2 C12 0.020 +5RV plan-2 C8 0.020 +5RV plan-2 C9 0.020 +5RV plan-2 H8 0.020 +5RV plan-2 N15 0.020 +5RV plan-2 N16 0.020 +5RV plan-2 N18 0.020 +5RV plan-2 S21 0.020 +5RV plan-3 C1 0.020 +5RV plan-3 C13 0.020 +5RV plan-3 C2 0.020 +5RV plan-3 C3 0.020 +5RV plan-3 C4 0.020 +5RV plan-3 C5 0.020 +5RV plan-3 C6 0.020 +5RV plan-3 C7 0.020 +5RV plan-3 H1 0.020 +5RV plan-3 H2 0.020 +5RV plan-3 H3 0.020 +5RV plan-3 H4 0.020 +5RV plan-4 C11 0.020 +5RV plan-4 H10 0.020 +5RV plan-4 H11 0.020 +5RV plan-4 N19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5RV ring-1 C8 YES +5RV ring-1 C9 YES +5RV ring-1 C10 YES +5RV ring-1 C11 YES +5RV ring-1 N15 YES +5RV ring-1 N17 YES +5RV ring-2 C8 YES +5RV ring-2 C9 YES +5RV ring-2 C12 YES +5RV ring-2 N16 YES +5RV ring-2 N18 YES +5RV ring-3 C2 YES +5RV ring-3 C3 YES +5RV ring-3 C4 YES +5RV ring-3 C5 YES +5RV ring-3 C6 YES +5RV ring-3 C7 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5RV InChI InChI 1.03 InChI=1S/C13H10N6OS/c14-5-7-3-1-2-4-8(7)6-21-13-16-9-10(18-13)17-12(15)19-11(9)20/h1-4H,6H2,(H4,15,16,17,18,19,20) -5RV InChIKey InChI 1.03 UBLPQTIVHIXXSM-UHFFFAOYSA-N -5RV SMILES_CANONICAL CACTVS 3.385 NC1=NC(=O)c2nc([nH]c2N1)SCc3ccccc3C#N -5RV SMILES CACTVS 3.385 NC1=NC(=O)c2nc([nH]c2N1)SCc3ccccc3C#N -5RV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 c1ccc(c(c1)CSc2[nH]c3c(n2)C(=O)N=C(N3)N)C#N -5RV SMILES "OpenEye OEToolkits" 2.0.4 c1ccc(c(c1)CSc2[nH]c3c(n2)C(=O)N=C(N3)N)C#N +5RV InChI InChI 1.03 "InChI=1S/C13H10N6OS/c14-5-7-3-1-2-4-8(7)6-21-13-16-9-10(18-13)17-12(15)19-11(9)20/h1-4H,6H2,(H4,15,16,17,18,19,20)" +5RV InChIKey InChI 1.03 UBLPQTIVHIXXSM-UHFFFAOYSA-N +5RV SMILES_CANONICAL CACTVS 3.385 "NC1=NC(=O)c2nc([nH]c2N1)SCc3ccccc3C#N" +5RV SMILES CACTVS 3.385 "NC1=NC(=O)c2nc([nH]c2N1)SCc3ccccc3C#N" +5RV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(c(c1)CSc2[nH]c3c(n2)C(=O)N=C(N3)N)C#N" +5RV SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(c(c1)CSc2[nH]c3c(n2)C(=O)N=C(N3)N)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5RV acedrg 243 "dictionary generator" -5RV acedrg_database 11 "data source" -5RV rdkit 2017.03.2 "Chemoinformatics tool" -5RV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5RV acedrg 326 "dictionary generator" +5RV acedrg_database 12 "data source" +5RV rdkit 2023.03.3 "Chemoinformatics tool" +5RV servalcat 0.4.120 'optimization tool' diff --git a/5/5RY.cif b/5/5RY.cif index e07310030..9db92fdb0 100644 --- a/5/5RY.cif +++ b/5/5RY.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,93 +7,131 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5RY 5RY 4-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanylmethyl]-3-fluoranyl-benzenecarbonitrile NON-POLYMER 31 22 . -# +5RY 5RY "4-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanylmethyl]-3-fluoranyl-benzenecarbonitrile" NON-POLYMER 31 22 . + data_comp_5RY -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5RY C1 C CSP 0 -12.798 27.174 -19.604 -5RY C2 C CR16 0 -10.424 27.168 -18.986 -5RY C3 C CR16 0 -9.339 26.568 -18.365 -5RY C4 C CR16 0 -11.823 25.325 -18.303 -5RY C5 C CR6 0 -11.670 26.551 -18.959 -5RY C6 C CR6 0 -9.467 25.348 -17.701 -5RY C7 C CR56 0 -9.716 20.667 -19.260 -5RY C8 C CR6 0 -10.724 24.756 -17.693 -5RY C9 C CR56 0 -10.106 21.618 -20.197 -5RY C10 C CR6 0 -10.314 19.370 -19.261 -5RY C11 C CR6 0 -11.609 20.226 -21.171 -5RY C12 C CR5 0 -8.548 22.442 -18.890 -5RY C13 C CH2 0 -8.271 24.715 -17.041 -5RY N14 N NSP 0 -13.670 27.690 -20.146 -5RY N15 N NRD6 0 -11.045 21.437 -21.165 -5RY N16 N NR5 0 -9.363 22.730 -19.936 -5RY N17 N NR6 0 -11.270 19.237 -20.274 -5RY N18 N NRD5 0 -8.737 21.205 -18.433 -5RY N19 N NH2 0 -12.549 19.932 -22.082 -5RY O20 O O 0 -10.076 18.423 -18.499 -5RY F21 F F 0 -10.898 23.568 -17.067 -5RY S22 S S2 0 -7.448 23.604 -18.204 -5RY H1 H H 0 -10.313 27.993 -19.425 -5RY H2 H H 0 -8.497 26.993 -18.388 -5RY H3 H H 0 -12.666 24.888 -18.274 -5RY H4 H H 0 -8.551 24.211 -16.255 -5RY H5 H H 0 -7.646 25.408 -16.758 -5RY H6 H H 0 -9.398 23.494 -20.373 -5RY H7 H H 0 -11.685 18.444 -20.332 -5RY H9 H H 0 -12.614 20.412 -22.814 -5RY H10 H H 0 -13.102 19.266 -21.944 +5RY C1 C1 C CSP 0 7.073 -1.200 -0.125 +5RY C2 C2 C CR16 0 5.317 0.427 0.391 +5RY C3 C3 C CR16 0 3.984 0.792 0.405 +5RY C4 C4 C CR16 0 4.725 -1.687 -0.593 +5RY C5 C5 C CR6 0 5.689 -0.814 -0.108 +5RY C6 C6 C CR6 0 2.996 -0.057 -0.081 +5RY C7 C7 C CR56 0 -3.269 -0.027 -1.143 +5RY C8 C8 C CR6 0 3.403 -1.292 -0.564 +5RY C9 C9 C CR56 0 -2.945 0.642 0.026 +5RY C10 C10 C CR6 0 -4.630 -0.275 -1.469 +5RY C11 C11 C CR6 0 -5.094 0.885 0.643 +5RY C12 C12 C CR5 0 -1.114 0.122 -1.090 +5RY C13 C13 C CH2 0 1.549 0.365 -0.043 +5RY N14 N1 N NSP 0 8.174 -1.508 -0.139 +5RY N15 N2 N N20 0 -3.818 1.111 0.937 +5RY N16 N3 N NH1 0 -1.580 0.713 0.046 +5RY N17 N4 N NH1 0 -5.491 0.228 -0.497 +5RY N18 N5 N N20 0 -2.099 -0.353 -1.825 +5RY N19 N6 N NH2 0 -6.059 1.310 1.481 +5RY O20 O1 O O 0 -5.085 -0.855 -2.466 +5RY F21 F1 F F 0 2.459 -2.153 -1.039 +5RY S22 S1 S S2 0 0.575 -0.061 -1.525 +5RY H1 H1 H H 0 5.970 1.022 0.721 +5RY H2 H2 H H 0 3.739 1.637 0.746 +5RY H3 H3 H H 0 4.963 -2.542 -0.939 +5RY H4 H4 H H 0 1.136 -0.059 0.732 +5RY H5 H5 H H 0 1.500 1.331 0.090 +5RY H6 H6 H H 0 -1.112 1.098 0.677 +5RY H7 H7 H H 0 -6.366 0.110 -0.637 +5RY H9 H9 H H 0 -5.836 1.734 2.216 +5RY H10 H10 H H 0 -6.907 1.169 1.305 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5RY C1 C(C[6a]C[6a]2)(N) +5RY C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +5RY C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|F<1>} +5RY C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<3>,1|C<4>,1|H<1>} +5RY C5 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|F<1>,1|H<1>} +5RY C6 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CHHS){1|C<3>,2|H<1>} +5RY C7 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]){1|C<3>,1|S<2>,2|H<1>} +5RY C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|C<2>,1|C<3>,1|H<1>} +5RY C9 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|O<1>,1|S<2>,2|N<3>} +5RY C10 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a]H)(O){1|C<3>,1|N<2>,2|N<3>} +5RY C11 C[6a](N[6a]C[5a,6a])(N[6a]C[6a]H)(NHH){1|C<3>,1|N<3>,1|O<1>} +5RY C12 C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC){1|C<3>,1|N<2>} +5RY C13 C(C[6a]C[6a]2)(SC[5a])(H)2 +5RY N14 N(CC[6a]) +5RY N15 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){1|N<2>,2|C<3>,2|H<1>} +5RY N16 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]S)(H){2|C<3>} +5RY N17 N[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]N)(H){1|C<3>,1|N<2>} +5RY N18 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|H<1>,1|N<2>,1|N<3>,1|O<1>} +5RY N19 N(C[6a]N[6a]2)(H)2 +5RY O20 O(C[6a]C[5a,6a]N[6a]) +5RY F21 F(C[6a]C[6a]2) +5RY S22 S(C[5a]N[5a]2)(CC[6a]HH) +5RY H1 H(C[6a]C[6a]2) +5RY H2 H(C[6a]C[6a]2) +5RY H3 H(C[6a]C[6a]2) +5RY H4 H(CC[6a]HS) +5RY H5 H(CC[6a]HS) +5RY H6 H(N[5a]C[5a,6a]C[5a]) +5RY H7 H(N[6a]C[6a]2) +5RY H9 H(NC[6a]H) +5RY H10 H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5RY C11 N19 SINGLE n 1.340 0.0101 1.340 0.0101 -5RY C11 N15 DOUBLE y 1.332 0.0108 1.332 0.0108 -5RY C9 N15 SINGLE y 1.356 0.0100 1.356 0.0100 -5RY C11 N17 SINGLE y 1.374 0.0100 1.374 0.0100 -5RY C9 N16 SINGLE y 1.364 0.0100 1.364 0.0100 -5RY C7 C9 DOUBLE y 1.385 0.0124 1.385 0.0124 -5RY C12 N16 SINGLE y 1.356 0.0105 1.356 0.0105 -5RY C10 N17 SINGLE y 1.396 0.0107 1.396 0.0107 -5RY C1 N14 TRIPLE n 1.149 0.0200 1.149 0.0200 -5RY C7 C10 SINGLE y 1.421 0.0140 1.421 0.0140 -5RY C7 N18 SINGLE y 1.391 0.0100 1.391 0.0100 -5RY C10 O20 DOUBLE n 1.239 0.0100 1.239 0.0100 -5RY C1 C5 SINGLE n 1.441 0.0104 1.441 0.0104 -5RY C12 N18 DOUBLE y 1.338 0.0200 1.338 0.0200 -5RY C12 S22 SINGLE n 1.744 0.0119 1.744 0.0119 -5RY C2 C5 DOUBLE y 1.387 0.0100 1.387 0.0100 -5RY C4 C5 SINGLE y 1.389 0.0159 1.389 0.0159 -5RY C13 S22 SINGLE n 1.809 0.0191 1.809 0.0191 -5RY C2 C3 SINGLE y 1.383 0.0100 1.383 0.0100 -5RY C4 C8 DOUBLE y 1.375 0.0112 1.375 0.0112 -5RY C3 C6 DOUBLE y 1.392 0.0100 1.392 0.0100 -5RY C6 C8 SINGLE y 1.384 0.0102 1.384 0.0102 -5RY C8 F21 SINGLE n 1.354 0.0100 1.354 0.0100 -5RY C6 C13 SINGLE n 1.505 0.0100 1.505 0.0100 -5RY C2 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -5RY C3 H2 SINGLE n 1.082 0.0130 0.943 0.0173 -5RY C4 H3 SINGLE n 1.082 0.0130 0.950 0.0152 -5RY C13 H4 SINGLE n 1.089 0.0100 0.975 0.0100 -5RY C13 H5 SINGLE n 1.089 0.0100 0.975 0.0100 -5RY N16 H6 SINGLE n 1.016 0.0100 0.881 0.0200 -5RY N17 H7 SINGLE n 1.016 0.0100 0.897 0.0200 -5RY N19 H9 SINGLE n 1.016 0.0100 0.877 0.0200 -5RY N19 H10 SINGLE n 1.016 0.0100 0.877 0.0200 +5RY C11 N19 SINGLE n 1.341 0.0143 1.341 0.0143 +5RY C11 N15 DOUBLE y 1.330 0.0116 1.330 0.0116 +5RY C9 N15 SINGLE y 1.345 0.0103 1.345 0.0103 +5RY C11 N17 SINGLE y 1.374 0.0124 1.374 0.0124 +5RY C9 N16 SINGLE y 1.368 0.0100 1.368 0.0100 +5RY C7 C9 DOUBLE y 1.386 0.0100 1.386 0.0100 +5RY C12 N16 SINGLE y 1.360 0.0105 1.360 0.0105 +5RY C10 N17 SINGLE y 1.394 0.0120 1.394 0.0120 +5RY C1 N14 TRIPLE n 1.143 0.0104 1.143 0.0104 +5RY C7 C10 SINGLE y 1.420 0.0134 1.420 0.0134 +5RY C7 N18 SINGLE y 1.393 0.0100 1.393 0.0100 +5RY C10 O20 DOUBLE n 1.240 0.0104 1.240 0.0104 +5RY C1 C5 SINGLE n 1.437 0.0100 1.437 0.0100 +5RY C12 N18 DOUBLE y 1.316 0.0100 1.316 0.0100 +5RY C12 S22 SINGLE n 1.750 0.0100 1.750 0.0100 +5RY C2 C5 DOUBLE y 1.389 0.0109 1.389 0.0109 +5RY C4 C5 SINGLE y 1.390 0.0100 1.390 0.0100 +5RY C13 S22 SINGLE n 1.821 0.0110 1.821 0.0110 +5RY C2 C3 SINGLE y 1.382 0.0101 1.382 0.0101 +5RY C4 C8 DOUBLE y 1.381 0.0125 1.381 0.0125 +5RY C3 C6 DOUBLE y 1.387 0.0126 1.387 0.0126 +5RY C6 C8 SINGLE y 1.382 0.0146 1.382 0.0146 +5RY C8 F21 SINGLE n 1.363 0.0100 1.363 0.0100 +5RY C6 C13 SINGLE n 1.504 0.0100 1.504 0.0100 +5RY C2 H1 SINGLE n 1.085 0.0150 0.943 0.0163 +5RY C3 H2 SINGLE n 1.085 0.0150 0.944 0.0143 +5RY C4 H3 SINGLE n 1.085 0.0150 0.952 0.0100 +5RY C13 H4 SINGLE n 1.092 0.0100 0.976 0.0100 +5RY C13 H5 SINGLE n 1.092 0.0100 0.976 0.0100 +5RY N16 H6 SINGLE n 1.013 0.0120 0.877 0.0200 +5RY N17 H7 SINGLE n 1.013 0.0120 0.894 0.0200 +5RY N19 H9 SINGLE n 1.013 0.0120 0.877 0.0200 +5RY N19 H10 SINGLE n 1.013 0.0120 0.877 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -102,58 +139,59 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5RY N14 C1 C5 177.968 1.50 -5RY C5 C2 C3 119.891 1.50 -5RY C5 C2 H1 120.317 1.50 -5RY C3 C2 H1 119.792 1.50 -5RY C2 C3 C6 121.064 1.50 -5RY C2 C3 H2 119.622 1.50 -5RY C6 C3 H2 119.314 1.50 -5RY C5 C4 C8 118.717 1.50 -5RY C5 C4 H3 120.972 1.50 -5RY C8 C4 H3 120.312 1.50 -5RY C1 C5 C2 120.185 1.50 -5RY C1 C5 C4 120.340 1.56 -5RY C2 C5 C4 119.475 1.50 -5RY C3 C6 C8 117.654 1.50 -5RY C3 C6 C13 120.703 1.50 -5RY C8 C6 C13 121.643 1.50 -5RY C9 C7 C10 119.820 1.50 -5RY C9 C7 N18 109.589 1.50 -5RY C10 C7 N18 130.591 1.50 -5RY C4 C8 C6 123.199 1.50 -5RY C4 C8 F21 117.782 1.50 -5RY C6 C8 F21 119.019 1.50 -5RY N15 C9 N16 128.526 1.65 -5RY N15 C9 C7 125.403 1.50 -5RY N16 C9 C7 106.071 1.50 -5RY N17 C10 C7 111.438 1.50 -5RY N17 C10 O20 120.353 1.50 -5RY C7 C10 O20 128.209 1.50 -5RY N19 C11 N15 119.786 1.50 -5RY N19 C11 N17 116.540 1.50 -5RY N15 C11 N17 123.674 1.50 -5RY N16 C12 N18 111.742 1.50 -5RY N16 C12 S22 122.727 2.05 -5RY N18 C12 S22 125.531 3.00 -5RY S22 C13 C6 111.115 3.00 -5RY S22 C13 H4 109.066 1.50 -5RY S22 C13 H5 109.066 1.50 -5RY C6 C13 H4 109.420 1.50 -5RY C6 C13 H5 109.420 1.50 -5RY H4 C13 H5 108.294 1.50 -5RY C11 N15 C9 114.237 1.50 -5RY C9 N16 C12 107.613 1.55 -5RY C9 N16 H6 126.155 2.07 -5RY C12 N16 H6 126.232 1.50 -5RY C11 N17 C10 125.428 1.50 -5RY C11 N17 H7 117.636 2.71 -5RY C10 N17 H7 116.937 2.44 -5RY C7 N18 C12 104.985 1.50 -5RY C11 N19 H9 119.868 1.50 -5RY C11 N19 H10 119.868 1.50 -5RY H9 N19 H10 120.263 1.96 -5RY C12 S22 C13 120.000 3.00 +5RY N14 C1 C5 180.000 3.00 +5RY C5 C2 C3 119.633 1.50 +5RY C5 C2 H1 120.422 1.50 +5RY C3 C2 H1 119.945 1.50 +5RY C2 C3 C6 120.838 1.50 +5RY C2 C3 H2 119.759 1.50 +5RY C6 C3 H2 119.403 1.50 +5RY C5 C4 C8 118.686 1.50 +5RY C5 C4 H3 121.128 1.50 +5RY C8 C4 H3 120.187 1.50 +5RY C1 C5 C2 120.099 1.50 +5RY C1 C5 C4 119.668 1.50 +5RY C2 C5 C4 120.233 1.50 +5RY C3 C6 C8 117.669 1.79 +5RY C3 C6 C13 120.493 1.54 +5RY C8 C6 C13 121.838 1.85 +5RY C9 C7 C10 119.623 1.50 +5RY C9 C7 N18 109.581 1.50 +5RY C10 C7 N18 130.796 2.09 +5RY C4 C8 C6 122.941 1.50 +5RY C4 C8 F21 118.809 1.50 +5RY C6 C8 F21 118.250 1.50 +5RY N15 C9 N16 128.656 2.85 +5RY N15 C9 C7 125.325 1.50 +5RY N16 C9 C7 106.020 1.50 +5RY N17 C10 C7 111.589 1.50 +5RY N17 C10 O20 120.211 1.50 +5RY C7 C10 O20 128.200 1.50 +5RY N19 C11 N15 119.767 1.50 +5RY N19 C11 N17 116.620 1.50 +5RY N15 C11 N17 123.613 1.50 +5RY N16 C12 N18 111.618 1.64 +5RY N16 C12 S22 121.408 3.00 +5RY N18 C12 S22 126.974 3.00 +5RY S22 C13 C6 111.597 3.00 +5RY S22 C13 H4 109.272 1.50 +5RY S22 C13 H5 109.272 1.50 +5RY C6 C13 H4 109.236 2.19 +5RY C6 C13 H5 109.236 2.19 +5RY H4 C13 H5 108.094 1.50 +5RY C11 N15 C9 114.324 1.50 +5RY C9 N16 C12 107.659 2.57 +5RY C9 N16 H6 126.474 3.00 +5RY C12 N16 H6 125.867 3.00 +5RY C11 N17 C10 125.527 1.50 +5RY C11 N17 H7 117.350 2.97 +5RY C10 N17 H7 117.123 2.45 +5RY C7 N18 C12 105.122 1.54 +5RY C11 N19 H9 119.712 3.00 +5RY C11 N19 H10 119.712 3.00 +5RY H9 N19 H10 120.576 3.00 +5RY C12 S22 C13 99.351 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -164,80 +202,111 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5RY other_tor_1 N14 C1 C5 C2 90.000 10.0 1 -5RY const_sp2_sp2_8 N19 C11 N15 C9 180.000 5.0 2 -5RY const_11 N19 C11 N17 C10 180.000 10.0 2 -5RY sp2_sp2_3 N15 C11 N19 H9 0.000 5.0 2 -5RY const_23 S22 C12 N16 C9 180.000 10.0 2 -5RY const_26 S22 C12 N18 C7 180.000 10.0 2 -5RY sp2_sp2_5 N16 C12 S22 C13 180.000 5.0 2 -5RY sp3_sp3_1 C6 C13 S22 C12 180.000 10.0 3 -5RY const_53 C5 C2 C3 C6 0.000 10.0 2 -5RY const_28 C3 C2 C5 C1 180.000 10.0 2 -5RY const_44 C2 C3 C6 C13 180.000 10.0 2 -5RY const_32 C8 C4 C5 C1 180.000 10.0 2 -5RY const_36 C5 C4 C8 F21 180.000 10.0 2 -5RY sp2_sp3_2 C3 C6 C13 S22 -90.000 10.0 6 -5RY const_42 C13 C6 C8 F21 0.000 10.0 2 -5RY const_51 C9 C7 N18 C12 0.000 10.0 2 -5RY const_sp2_sp2_1 C10 C7 C9 N15 0.000 5.0 2 -5RY const_49 O20 C10 C7 C9 180.000 10.0 2 -5RY const_sp2_sp2_6 N16 C9 N15 C11 180.000 5.0 2 -5RY const_19 N15 C9 N16 C12 180.000 10.0 2 -5RY const_15 O20 C10 N17 C11 180.000 10.0 2 +5RY const_0 N19 C11 N15 C9 180.000 0.0 1 +5RY const_1 N19 C11 N17 C10 180.000 0.0 1 +5RY sp2_sp2_1 N15 C11 N19 H9 0.000 5.0 2 +5RY const_2 S22 C12 N16 C9 180.000 0.0 1 +5RY const_3 S22 C12 N18 C7 180.000 0.0 1 +5RY sp2_sp2_2 N16 C12 S22 C13 180.000 5.0 2 +5RY sp2_sp3_1 C6 C13 S22 C12 180.000 20.0 3 +5RY const_4 C5 C2 C3 C6 0.000 0.0 1 +5RY const_5 C3 C2 C5 C1 180.000 0.0 1 +5RY const_6 C2 C3 C6 C13 180.000 0.0 1 +5RY const_7 C8 C4 C5 C1 180.000 0.0 1 +5RY const_8 C5 C4 C8 F21 180.000 0.0 1 +5RY sp2_sp3_2 C3 C6 C13 S22 -90.000 20.0 6 +5RY const_9 C13 C6 C8 F21 0.000 0.0 1 +5RY const_10 C9 C7 N18 C12 0.000 0.0 1 +5RY const_11 C10 C7 C9 N15 0.000 0.0 1 +5RY const_12 O20 C10 C7 C9 180.000 0.0 1 +5RY const_13 N16 C9 N15 C11 180.000 0.0 1 +5RY const_14 N15 C9 N16 C12 180.000 0.0 1 +5RY const_15 O20 C10 N17 C11 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5RY plan-1 C10 0.020 -5RY plan-1 C11 0.020 -5RY plan-1 C12 0.020 -5RY plan-1 C7 0.020 -5RY plan-1 C9 0.020 -5RY plan-1 H6 0.020 -5RY plan-1 H7 0.020 -5RY plan-1 N15 0.020 -5RY plan-1 N16 0.020 -5RY plan-1 N17 0.020 -5RY plan-1 N18 0.020 -5RY plan-1 N19 0.020 -5RY plan-1 O20 0.020 -5RY plan-1 S22 0.020 -5RY plan-2 C1 0.020 -5RY plan-2 C13 0.020 -5RY plan-2 C2 0.020 -5RY plan-2 C3 0.020 -5RY plan-2 C4 0.020 -5RY plan-2 C5 0.020 -5RY plan-2 C6 0.020 -5RY plan-2 C8 0.020 -5RY plan-2 F21 0.020 -5RY plan-2 H1 0.020 -5RY plan-2 H2 0.020 -5RY plan-2 H3 0.020 -5RY plan-3 C11 0.020 -5RY plan-3 H10 0.020 -5RY plan-3 H9 0.020 -5RY plan-3 N19 0.020 +5RY plan-1 C10 0.020 +5RY plan-1 C11 0.020 +5RY plan-1 C7 0.020 +5RY plan-1 C9 0.020 +5RY plan-1 H7 0.020 +5RY plan-1 N15 0.020 +5RY plan-1 N16 0.020 +5RY plan-1 N17 0.020 +5RY plan-1 N18 0.020 +5RY plan-1 N19 0.020 +5RY plan-1 O20 0.020 +5RY plan-2 C10 0.020 +5RY plan-2 C12 0.020 +5RY plan-2 C7 0.020 +5RY plan-2 C9 0.020 +5RY plan-2 H6 0.020 +5RY plan-2 N15 0.020 +5RY plan-2 N16 0.020 +5RY plan-2 N18 0.020 +5RY plan-2 S22 0.020 +5RY plan-3 C1 0.020 +5RY plan-3 C13 0.020 +5RY plan-3 C2 0.020 +5RY plan-3 C3 0.020 +5RY plan-3 C4 0.020 +5RY plan-3 C5 0.020 +5RY plan-3 C6 0.020 +5RY plan-3 C8 0.020 +5RY plan-3 F21 0.020 +5RY plan-3 H1 0.020 +5RY plan-3 H2 0.020 +5RY plan-3 H3 0.020 +5RY plan-4 C11 0.020 +5RY plan-4 H10 0.020 +5RY plan-4 H9 0.020 +5RY plan-4 N19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5RY ring-1 C7 YES +5RY ring-1 C9 YES +5RY ring-1 C10 YES +5RY ring-1 C11 YES +5RY ring-1 N15 YES +5RY ring-1 N17 YES +5RY ring-2 C7 YES +5RY ring-2 C9 YES +5RY ring-2 C12 YES +5RY ring-2 N16 YES +5RY ring-2 N18 YES +5RY ring-3 C2 YES +5RY ring-3 C3 YES +5RY ring-3 C4 YES +5RY ring-3 C5 YES +5RY ring-3 C6 YES +5RY ring-3 C8 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5RY InChI InChI 1.03 InChI=1S/C13H9FN6OS/c14-8-3-6(4-15)1-2-7(8)5-22-13-17-9-10(19-13)18-12(16)20-11(9)21/h1-3H,5H2,(H4,16,17,18,19,20,21) -5RY InChIKey InChI 1.03 GEUVDHJEINQZML-UHFFFAOYSA-N -5RY SMILES_CANONICAL CACTVS 3.385 NC1=Nc2[nH]c(SCc3ccc(cc3F)C#N)nc2C(=O)N1 -5RY SMILES CACTVS 3.385 NC1=Nc2[nH]c(SCc3ccc(cc3F)C#N)nc2C(=O)N1 -5RY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 c1cc(c(cc1C#N)F)CSc2[nH]c3c(n2)C(=O)NC(=N3)N -5RY SMILES "OpenEye OEToolkits" 2.0.4 c1cc(c(cc1C#N)F)CSc2[nH]c3c(n2)C(=O)NC(=N3)N +5RY InChI InChI 1.03 "InChI=1S/C13H9FN6OS/c14-8-3-6(4-15)1-2-7(8)5-22-13-17-9-10(19-13)18-12(16)20-11(9)21/h1-3H,5H2,(H4,16,17,18,19,20,21)" +5RY InChIKey InChI 1.03 GEUVDHJEINQZML-UHFFFAOYSA-N +5RY SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2[nH]c(SCc3ccc(cc3F)C#N)nc2C(=O)N1" +5RY SMILES CACTVS 3.385 "NC1=Nc2[nH]c(SCc3ccc(cc3F)C#N)nc2C(=O)N1" +5RY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(c(cc1C#N)F)CSc2[nH]c3c(n2)C(=O)NC(=N3)N" +5RY SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(c(cc1C#N)F)CSc2[nH]c3c(n2)C(=O)NC(=N3)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5RY acedrg 243 "dictionary generator" -5RY acedrg_database 11 "data source" -5RY rdkit 2017.03.2 "Chemoinformatics tool" -5RY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5RY acedrg 326 "dictionary generator" +5RY acedrg_database 12 "data source" +5RY rdkit 2023.03.3 "Chemoinformatics tool" +5RY servalcat 0.4.120 'optimization tool' diff --git a/5/5S6.cif b/5/5S6.cif index 42ca7aba2..b0ce19666 100644 --- a/5/5S6.cif +++ b/5/5S6.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,155 +7,224 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5S6 5S6 ~{N}-[(1~{S})-2-[(4-methoxy-2,5-dimethyl-phenyl)methylamino]-1-[4-(3-oxidanylprop-1-ynyl)phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide NON-POLYMER 62 33 . -# +5S6 5S6 "~{N}-[(1~{S})-2-[(4-methoxy-2,5-dimethyl-phenyl)methylamino]-1-[4-(3-oxidanylprop-1-ynyl)phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide" NON-POLYMER 62 33 . + data_comp_5S6 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5S6 C8 C CSP 0 1.450 -7.827 9.587 -5S6 C9 C CSP 0 0.525 -8.469 9.193 -5S6 C23 C CR16 0 2.279 -5.819 10.755 -5S6 C24 C CR16 0 3.849 -7.494 10.064 -5S6 C21 C CR16 0 3.309 -5.077 11.277 -5S6 C20 C CR16 0 4.872 -6.744 10.589 -5S6 C13 C CR16 0 10.291 -4.676 15.327 -5S6 C11 C CR16 0 11.172 -2.160 14.575 -5S6 C4 C CR15 0 8.452 -1.617 8.887 -5S6 C19 C CR6 0 2.528 -7.045 10.135 -5S6 C18 C CR6 0 4.624 -5.521 11.202 -5S6 C12 C CR6 0 9.819 -4.122 14.138 -5S6 C14 C CR6 0 11.195 -4.016 16.157 -5S6 C15 C CR6 0 10.264 -2.836 13.755 -5S6 C10 C CR6 0 11.641 -2.724 15.761 -5S6 C1 C CR5 0 7.994 -2.868 9.320 -5S6 C7 C CR5 0 9.555 -1.857 8.155 -5S6 C3 C C 0 6.806 -3.136 10.161 -5S6 C32 C CH3 0 11.665 -4.678 17.425 -5S6 C30 C CH3 0 9.804 -2.146 12.479 -5S6 C31 C CH3 0 10.519 -1.014 7.412 -5S6 C33 C CH3 0 13.078 -0.833 16.327 -5S6 C27 C CH2 0 -0.622 -9.254 8.735 -5S6 C26 C CH2 0 8.833 -4.902 13.295 -5S6 C28 C CH2 0 6.458 -5.448 12.932 -5S6 C16 C CH1 0 5.761 -4.702 11.788 -5S6 N2 N NRD5 0 8.776 -3.823 8.878 -5S6 N5 N NH1 0 6.761 -4.331 10.778 -5S6 N22 N NT1 0 7.450 -4.617 13.646 -5S6 O17 O O 0 5.937 -2.266 10.298 -5S6 O6 O O2 0 9.779 -3.186 8.130 -5S6 O29 O OH1 0 -1.756 -8.421 8.570 -5S6 O25 O O2 0 12.534 -2.119 16.620 -5S6 H1 H H 0 1.397 -5.497 10.814 -5S6 H2 H H 0 4.040 -8.318 9.651 -5S6 H3 H H 0 3.119 -4.251 11.691 -5S6 H4 H H 0 5.757 -7.064 10.532 -5S6 H5 H H 0 9.990 -5.533 15.582 -5S6 H6 H H 0 11.469 -1.303 14.315 -5S6 H7 H H 0 8.071 -0.774 9.065 -5S6 H8 H H 0 12.211 -4.070 17.946 -5S6 H9 H H 0 12.186 -5.467 17.204 -5S6 H10 H H 0 10.894 -4.944 17.954 -5S6 H11 H H 0 10.084 -1.216 12.484 -5S6 H12 H H 0 8.836 -2.188 12.418 -5S6 H13 H H 0 10.194 -2.594 11.710 -5S6 H14 H H 0 10.063 -0.231 7.062 -5S6 H15 H H 0 10.896 -1.523 6.677 -5S6 H16 H H 0 11.231 -0.732 8.009 -5S6 H17 H H 0 12.359 -0.183 16.265 -5S6 H18 H H 0 13.558 -0.868 15.483 -5S6 H19 H H 0 13.688 -0.572 17.036 -5S6 H20 H H 0 -0.827 -9.961 9.397 -5S6 H21 H H 0 -0.404 -9.687 7.871 -5S6 H22 H H 0 9.003 -5.860 13.422 -5S6 H23 H H 0 8.975 -4.698 12.347 -5S6 H24 H H 0 6.896 -6.248 12.566 -5S6 H25 H H 0 5.776 -5.751 13.570 -5S6 H26 H H 0 5.373 -3.873 12.164 -5S6 H27 H H 0 7.355 -4.940 10.569 -5S6 H28 H H 0 7.298 -3.753 13.494 -5S6 H30 H H 0 -2.397 -8.883 8.263 +5S6 C8 C1 C CSP 0 1.375 -7.753 9.670 +5S6 C9 C2 C CSP 0 0.449 -8.376 9.243 +5S6 C23 C3 C CR16 0 2.281 -5.876 10.990 +5S6 C24 C4 C CR16 0 3.802 -7.373 9.913 +5S6 C21 C5 C CR16 0 3.342 -5.161 11.485 +5S6 C20 C6 C CR16 0 4.856 -6.650 10.411 +5S6 C13 C7 C CR16 0 10.395 -4.674 15.453 +5S6 C11 C8 C CR16 0 11.178 -2.186 14.574 +5S6 C4 C9 C CR15 0 8.437 -1.703 8.664 +5S6 C19 C10 C CR6 0 2.491 -6.997 10.193 +5S6 C18 C11 C CR6 0 4.650 -5.532 11.209 +5S6 C12 C12 C CR6 0 9.905 -4.201 14.236 +5S6 C14 C13 C CR6 0 11.276 -3.938 16.243 +5S6 C15 C14 C CR6 0 10.304 -2.928 13.790 +5S6 C10 C15 C CR6 0 11.661 -2.671 15.784 +5S6 C1 C16 C CR5 0 8.087 -2.909 9.303 +5S6 C7 C17 C CR5 0 9.534 -1.980 7.954 +5S6 C3 C18 C C 0 6.927 -3.108 10.215 +5S6 C32 C19 C CH3 0 11.792 -4.469 17.553 +5S6 C30 C20 C CH3 0 9.830 -2.304 12.483 +5S6 C31 C21 C CH3 0 10.418 -1.195 7.060 +5S6 C33 C22 C CH3 0 13.140 -0.721 16.471 +5S6 C27 C23 C CH2 0 -0.687 -9.138 8.722 +5S6 C26 C24 C CH2 0 8.947 -5.083 13.438 +5S6 C28 C25 C CH2 0 6.495 -5.493 12.912 +5S6 C16 C26 C CH1 0 5.824 -4.725 11.768 +5S6 N2 N1 N N20 0 8.928 -3.863 8.993 +5S6 N5 N2 N NH1 0 6.804 -4.348 10.732 +5S6 N22 N3 N N31 0 7.526 -4.665 13.566 +5S6 O17 O1 O O 0 6.170 -2.167 10.474 +5S6 O6 O2 O O 0 9.863 -3.280 8.126 +5S6 O29 O3 O OH1 0 -1.779 -8.296 8.456 +5S6 O25 O4 O O 0 12.536 -2.007 16.636 +5S6 H1 H1 H H 0 1.401 -5.604 11.192 +5S6 H2 H2 H H 0 3.967 -8.129 9.375 +5S6 H3 H3 H H 0 3.178 -4.404 12.024 +5S6 H4 H4 H H 0 5.738 -6.921 10.213 +5S6 H5 H5 H H 0 10.128 -5.531 15.754 +5S6 H6 H6 H H 0 11.445 -1.332 14.274 +5S6 H7 H7 H H 0 7.994 -0.876 8.726 +5S6 H8 H8 H H 0 12.764 -4.480 17.542 +5S6 H9 H9 H H 0 11.466 -5.374 17.699 +5S6 H10 H10 H H 0 11.487 -3.899 18.278 +5S6 H11 H11 H H 0 10.176 -1.400 12.392 +5S6 H12 H12 H H 0 8.859 -2.267 12.470 +5S6 H13 H13 H H 0 10.142 -2.839 11.733 +5S6 H14 H14 H H 0 9.906 -0.492 6.629 +5S6 H15 H15 H H 0 10.797 -1.777 6.382 +5S6 H16 H16 H H 0 11.136 -0.797 7.578 +5S6 H17 H17 H H 0 13.673 -0.716 15.659 +5S6 H18 H18 H H 0 13.711 -0.532 17.234 +5S6 H19 H19 H H 0 12.447 -0.044 16.408 +5S6 H20 H20 H H 0 -0.419 -9.604 7.890 +5S6 H21 H21 H H 0 -0.955 -9.826 9.384 +5S6 H22 H22 H H 0 9.202 -5.072 12.489 +5S6 H23 H23 H H 0 9.030 -6.013 13.752 +5S6 H24 H24 H H 0 6.897 -6.322 12.559 +5S6 H25 H25 H H 0 5.812 -5.748 13.577 +5S6 H26 H26 H H 0 5.454 -3.890 12.147 +5S6 H27 H27 H H 0 7.329 -4.986 10.431 +5S6 H28 H28 H H 0 7.321 -4.606 14.428 +5S6 H30 H30 H H 0 -2.405 -8.782 8.160 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5S6 C8 C(C[6a]C[6a]2)(CC) +5S6 C9 C(CC[6a])(CHHO) +5S6 C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +5S6 C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +5S6 C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +5S6 C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +5S6 C13 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|C<4>,1|O<2>} +5S6 C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|C<4>} +5S6 C4 C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H) +5S6 C19 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +5S6 C18 C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>} +5S6 C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHN){1|C<3>,1|C<4>,1|H<1>} +5S6 C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CH3){1|C<3>,1|C<4>,1|H<1>} +5S6 C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<3>,1|H<1>,1|O<2>} +5S6 C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,1|C<4>,1|H<1>} +5S6 C1 C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CNO){1|C<4>} +5S6 C7 C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CH3){1|C<3>} +5S6 C3 C(C[5a]C[5a]N[5a])(NCH)(O) +5S6 C32 C(C[6a]C[6a]2)(H)3 +5S6 C30 C(C[6a]C[6a]2)(H)3 +5S6 C31 C(C[5a]C[5a]O[5a])(H)3 +5S6 C33 C(OC[6a])(H)3 +5S6 C27 C(CC)(OH)(H)2 +5S6 C26 C(C[6a]C[6a]2)(NCH)(H)2 +5S6 C28 C(CC[6a]HN)(NCH)(H)2 +5S6 C16 C(C[6a]C[6a]2)(CHHN)(NCH)(H) +5S6 N2 N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<4>,1|H<1>} +5S6 N5 N(CC[6a]CH)(CC[5a]O)(H) +5S6 N22 N(CC[6a]HH)(CCHH)(H) +5S6 O17 O(CC[5a]N) +5S6 O6 O[5a](C[5a]C[5a]C)(N[5a]C[5a]){1|C<3>,1|H<1>} +5S6 O29 O(CCHH)(H) +5S6 O25 O(C[6a]C[6a]2)(CH3) +5S6 H1 H(C[6a]C[6a]2) +5S6 H2 H(C[6a]C[6a]2) +5S6 H3 H(C[6a]C[6a]2) +5S6 H4 H(C[6a]C[6a]2) +5S6 H5 H(C[6a]C[6a]2) +5S6 H6 H(C[6a]C[6a]2) +5S6 H7 H(C[5a]C[5a]2) +5S6 H8 H(CC[6a]HH) +5S6 H9 H(CC[6a]HH) +5S6 H10 H(CC[6a]HH) +5S6 H11 H(CC[6a]HH) +5S6 H12 H(CC[6a]HH) +5S6 H13 H(CC[6a]HH) +5S6 H14 H(CC[5a]HH) +5S6 H15 H(CC[5a]HH) +5S6 H16 H(CC[5a]HH) +5S6 H17 H(CHHO) +5S6 H18 H(CHHO) +5S6 H19 H(CHHO) +5S6 H20 H(CCHO) +5S6 H21 H(CCHO) +5S6 H22 H(CC[6a]HN) +5S6 H23 H(CC[6a]HN) +5S6 H24 H(CCHN) +5S6 H25 H(CCHN) +5S6 H26 H(CC[6a]CN) +5S6 H27 H(NCC) +5S6 H28 H(NCC) +5S6 H30 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5S6 C7 C31 SINGLE n 1.481 0.0100 1.481 0.0100 -5S6 C7 O6 SINGLE y 1.348 0.0100 1.348 0.0100 -5S6 C4 C7 DOUBLE y 1.346 0.0100 1.346 0.0100 -5S6 N2 O6 SINGLE y 1.403 0.0103 1.403 0.0103 -5S6 C27 O29 SINGLE n 1.417 0.0200 1.417 0.0200 -5S6 C4 C1 SINGLE y 1.401 0.0100 1.401 0.0100 -5S6 C1 N2 DOUBLE y 1.310 0.0100 1.310 0.0100 -5S6 C9 C27 SINGLE n 1.464 0.0100 1.464 0.0100 -5S6 C1 C3 SINGLE n 1.474 0.0158 1.474 0.0158 -5S6 C24 C20 DOUBLE y 1.369 0.0100 1.369 0.0100 -5S6 C24 C19 SINGLE y 1.393 0.0105 1.393 0.0105 -5S6 C8 C9 TRIPLE n 1.192 0.0100 1.192 0.0100 -5S6 C20 C18 SINGLE y 1.386 0.0100 1.386 0.0100 -5S6 C8 C19 SINGLE n 1.440 0.0134 1.440 0.0134 -5S6 C3 N5 SINGLE n 1.334 0.0144 1.334 0.0144 -5S6 C3 O17 DOUBLE n 1.235 0.0149 1.235 0.0149 -5S6 C23 C19 DOUBLE y 1.393 0.0105 1.393 0.0105 -5S6 C16 N5 SINGLE n 1.465 0.0105 1.465 0.0105 -5S6 C18 C16 SINGLE n 1.517 0.0100 1.517 0.0100 -5S6 C21 C18 DOUBLE y 1.386 0.0100 1.386 0.0100 -5S6 C28 C16 SINGLE n 1.531 0.0138 1.531 0.0138 -5S6 C23 C21 SINGLE y 1.369 0.0100 1.369 0.0100 -5S6 C28 N22 SINGLE n 1.471 0.0137 1.471 0.0137 -5S6 C15 C30 SINGLE n 1.510 0.0199 1.510 0.0199 -5S6 C26 N22 SINGLE n 1.454 0.0100 1.454 0.0100 -5S6 C12 C26 SINGLE n 1.508 0.0173 1.508 0.0173 -5S6 C12 C15 SINGLE y 1.395 0.0166 1.395 0.0166 -5S6 C11 C15 DOUBLE y 1.392 0.0107 1.392 0.0107 -5S6 C13 C12 DOUBLE y 1.391 0.0100 1.391 0.0100 -5S6 C11 C10 SINGLE y 1.387 0.0100 1.387 0.0100 -5S6 C13 C14 SINGLE y 1.390 0.0100 1.390 0.0100 -5S6 C14 C10 DOUBLE y 1.406 0.0144 1.406 0.0144 -5S6 C10 O25 SINGLE n 1.365 0.0147 1.365 0.0147 -5S6 C14 C32 SINGLE n 1.502 0.0100 1.502 0.0100 -5S6 C33 O25 SINGLE n 1.424 0.0117 1.424 0.0117 -5S6 C23 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -5S6 C24 H2 SINGLE n 1.082 0.0130 0.941 0.0168 -5S6 C21 H3 SINGLE n 1.082 0.0130 0.943 0.0173 -5S6 C20 H4 SINGLE n 1.082 0.0130 0.943 0.0173 -5S6 C13 H5 SINGLE n 1.082 0.0130 0.944 0.0155 -5S6 C11 H6 SINGLE n 1.082 0.0130 0.945 0.0164 -5S6 C4 H7 SINGLE n 1.082 0.0130 0.942 0.0169 -5S6 C32 H8 SINGLE n 1.089 0.0100 0.971 0.0135 -5S6 C32 H9 SINGLE n 1.089 0.0100 0.971 0.0135 -5S6 C32 H10 SINGLE n 1.089 0.0100 0.971 0.0135 -5S6 C30 H11 SINGLE n 1.089 0.0100 0.971 0.0135 -5S6 C30 H12 SINGLE n 1.089 0.0100 0.971 0.0135 -5S6 C30 H13 SINGLE n 1.089 0.0100 0.971 0.0135 -5S6 C31 H14 SINGLE n 1.089 0.0100 0.971 0.0130 -5S6 C31 H15 SINGLE n 1.089 0.0100 0.971 0.0130 -5S6 C31 H16 SINGLE n 1.089 0.0100 0.971 0.0130 -5S6 C33 H17 SINGLE n 1.089 0.0100 0.971 0.0157 -5S6 C33 H18 SINGLE n 1.089 0.0100 0.971 0.0157 -5S6 C33 H19 SINGLE n 1.089 0.0100 0.971 0.0157 -5S6 C27 H20 SINGLE n 1.089 0.0100 0.990 0.0100 -5S6 C27 H21 SINGLE n 1.089 0.0100 0.990 0.0100 -5S6 C26 H22 SINGLE n 1.089 0.0100 0.981 0.0172 -5S6 C26 H23 SINGLE n 1.089 0.0100 0.981 0.0172 -5S6 C28 H24 SINGLE n 1.089 0.0100 0.982 0.0143 -5S6 C28 H25 SINGLE n 1.089 0.0100 0.982 0.0143 -5S6 C16 H26 SINGLE n 1.089 0.0100 0.990 0.0147 -5S6 N5 H27 SINGLE n 1.016 0.0100 0.874 0.0200 -5S6 N22 H28 SINGLE n 1.036 0.0160 0.890 0.0200 -5S6 O29 H30 SINGLE n 0.970 0.0120 0.848 0.0200 +5S6 C7 C31 SINGLE n 1.482 0.0100 1.482 0.0100 +5S6 C7 O6 SINGLE y 1.352 0.0100 1.352 0.0100 +5S6 C4 C7 DOUBLE y 1.336 0.0104 1.336 0.0104 +5S6 N2 O6 SINGLE y 1.402 0.0100 1.402 0.0100 +5S6 C27 O29 SINGLE n 1.404 0.0200 1.404 0.0200 +5S6 C4 C1 SINGLE y 1.408 0.0100 1.408 0.0100 +5S6 C1 N2 DOUBLE y 1.308 0.0100 1.308 0.0100 +5S6 C9 C27 SINGLE n 1.464 0.0100 1.464 0.0100 +5S6 C1 C3 SINGLE n 1.485 0.0100 1.485 0.0100 +5S6 C24 C20 DOUBLE y 1.372 0.0100 1.372 0.0100 +5S6 C24 C19 SINGLE y 1.393 0.0121 1.393 0.0121 +5S6 C8 C9 TRIPLE n 1.194 0.0100 1.194 0.0100 +5S6 C20 C18 SINGLE y 1.384 0.0116 1.384 0.0116 +5S6 C8 C19 SINGLE n 1.446 0.0100 1.446 0.0100 +5S6 C3 N5 SINGLE n 1.341 0.0100 1.341 0.0100 +5S6 C3 O17 DOUBLE n 1.232 0.0107 1.232 0.0107 +5S6 C23 C19 DOUBLE y 1.393 0.0121 1.393 0.0121 +5S6 C16 N5 SINGLE n 1.468 0.0100 1.468 0.0100 +5S6 C18 C16 SINGLE n 1.518 0.0135 1.518 0.0135 +5S6 C21 C18 DOUBLE y 1.384 0.0116 1.384 0.0116 +5S6 C28 C16 SINGLE n 1.529 0.0100 1.529 0.0100 +5S6 C23 C21 SINGLE y 1.372 0.0100 1.372 0.0100 +5S6 C28 N22 SINGLE n 1.465 0.0147 1.465 0.0147 +5S6 C15 C30 SINGLE n 1.510 0.0159 1.510 0.0159 +5S6 C26 N22 SINGLE n 1.471 0.0194 1.471 0.0194 +5S6 C12 C26 SINGLE n 1.505 0.0200 1.505 0.0200 +5S6 C12 C15 SINGLE y 1.400 0.0100 1.400 0.0100 +5S6 C11 C15 DOUBLE y 1.386 0.0100 1.386 0.0100 +5S6 C13 C12 DOUBLE y 1.394 0.0100 1.394 0.0100 +5S6 C11 C10 SINGLE y 1.385 0.0100 1.385 0.0100 +5S6 C13 C14 SINGLE y 1.393 0.0100 1.393 0.0100 +5S6 C14 C10 DOUBLE y 1.402 0.0132 1.402 0.0132 +5S6 C10 O25 SINGLE n 1.370 0.0173 1.370 0.0173 +5S6 C14 C32 SINGLE n 1.502 0.0122 1.502 0.0122 +5S6 C33 O25 SINGLE n 1.424 0.0142 1.424 0.0142 +5S6 C23 H1 SINGLE n 1.085 0.0150 0.943 0.0163 +5S6 C24 H2 SINGLE n 1.085 0.0150 0.943 0.0163 +5S6 C21 H3 SINGLE n 1.085 0.0150 0.944 0.0143 +5S6 C20 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +5S6 C13 H5 SINGLE n 1.085 0.0150 0.947 0.0147 +5S6 C11 H6 SINGLE n 1.085 0.0150 0.945 0.0144 +5S6 C4 H7 SINGLE n 1.085 0.0150 0.940 0.0147 +5S6 C32 H8 SINGLE n 1.092 0.0100 0.972 0.0144 +5S6 C32 H9 SINGLE n 1.092 0.0100 0.972 0.0144 +5S6 C32 H10 SINGLE n 1.092 0.0100 0.972 0.0144 +5S6 C30 H11 SINGLE n 1.092 0.0100 0.972 0.0144 +5S6 C30 H12 SINGLE n 1.092 0.0100 0.972 0.0144 +5S6 C30 H13 SINGLE n 1.092 0.0100 0.972 0.0144 +5S6 C31 H14 SINGLE n 1.092 0.0100 0.971 0.0129 +5S6 C31 H15 SINGLE n 1.092 0.0100 0.971 0.0129 +5S6 C31 H16 SINGLE n 1.092 0.0100 0.971 0.0129 +5S6 C33 H17 SINGLE n 1.092 0.0100 0.971 0.0159 +5S6 C33 H18 SINGLE n 1.092 0.0100 0.971 0.0159 +5S6 C33 H19 SINGLE n 1.092 0.0100 0.971 0.0159 +5S6 C27 H20 SINGLE n 1.092 0.0100 0.991 0.0199 +5S6 C27 H21 SINGLE n 1.092 0.0100 0.991 0.0199 +5S6 C26 H22 SINGLE n 1.092 0.0100 0.983 0.0132 +5S6 C26 H23 SINGLE n 1.092 0.0100 0.983 0.0132 +5S6 C28 H24 SINGLE n 1.092 0.0100 0.986 0.0100 +5S6 C28 H25 SINGLE n 1.092 0.0100 0.986 0.0100 +5S6 C16 H26 SINGLE n 1.092 0.0100 0.989 0.0147 +5S6 N5 H27 SINGLE n 1.013 0.0120 0.878 0.0100 +5S6 N22 H28 SINGLE n 1.018 0.0520 0.885 0.0200 +5S6 O29 H30 SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -164,114 +232,115 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5S6 C9 C8 C19 177.148 2.11 -5S6 C27 C9 C8 180.000 3.00 -5S6 C19 C23 C21 120.658 1.50 -5S6 C19 C23 H1 119.722 1.50 -5S6 C21 C23 H1 119.620 1.50 -5S6 C20 C24 C19 120.658 1.50 -5S6 C20 C24 H2 119.620 1.50 -5S6 C19 C24 H2 119.722 1.50 -5S6 C18 C21 C23 120.949 1.50 -5S6 C18 C21 H3 119.524 1.50 -5S6 C23 C21 H3 119.527 1.50 -5S6 C24 C20 C18 120.949 1.50 -5S6 C24 C20 H4 119.527 1.50 -5S6 C18 C20 H4 119.524 1.50 -5S6 C12 C13 C14 121.903 1.50 -5S6 C12 C13 H5 119.287 1.50 -5S6 C14 C13 H5 118.810 1.50 -5S6 C15 C11 C10 120.890 1.50 -5S6 C15 C11 H6 119.420 1.50 -5S6 C10 C11 H6 119.690 1.50 -5S6 C7 C4 C1 106.342 1.50 -5S6 C7 C4 H7 126.287 1.50 -5S6 C1 C4 H7 127.372 1.50 -5S6 C24 C19 C8 120.782 1.50 -5S6 C24 C19 C23 118.437 1.50 -5S6 C8 C19 C23 120.782 1.50 -5S6 C20 C18 C16 120.825 1.53 -5S6 C20 C18 C21 118.350 1.50 -5S6 C16 C18 C21 120.820 1.53 -5S6 C26 C12 C15 120.181 1.50 -5S6 C26 C12 C13 120.656 1.50 -5S6 C15 C12 C13 119.162 1.50 -5S6 C13 C14 C10 118.021 1.50 -5S6 C13 C14 C32 121.363 1.50 -5S6 C10 C14 C32 120.616 1.50 -5S6 C30 C15 C12 122.425 1.50 -5S6 C30 C15 C11 118.413 1.50 -5S6 C12 C15 C11 119.162 1.50 -5S6 C11 C10 C14 120.862 1.50 -5S6 C11 C10 O25 123.867 1.50 -5S6 C14 C10 O25 115.271 1.50 -5S6 C4 C1 N2 110.971 1.50 -5S6 C4 C1 C3 127.083 1.50 -5S6 N2 C1 C3 121.946 2.35 -5S6 C31 C7 O6 116.292 1.50 -5S6 C31 C7 C4 134.777 1.50 -5S6 O6 C7 C4 108.931 1.50 -5S6 C1 C3 N5 116.351 1.50 -5S6 C1 C3 O17 120.758 1.50 -5S6 N5 C3 O17 122.891 1.50 -5S6 C14 C32 H8 109.597 1.50 -5S6 C14 C32 H9 109.597 1.50 -5S6 C14 C32 H10 109.597 1.50 -5S6 H8 C32 H9 109.348 1.50 -5S6 H8 C32 H10 109.348 1.50 -5S6 H9 C32 H10 109.348 1.50 -5S6 C15 C30 H11 109.545 1.50 -5S6 C15 C30 H12 109.545 1.50 -5S6 C15 C30 H13 109.545 1.50 -5S6 H11 C30 H12 109.348 1.50 -5S6 H11 C30 H13 109.348 1.50 -5S6 H12 C30 H13 109.348 1.50 -5S6 C7 C31 H14 109.459 1.50 -5S6 C7 C31 H15 109.459 1.50 -5S6 C7 C31 H16 109.459 1.50 -5S6 H14 C31 H15 109.377 1.50 -5S6 H14 C31 H16 109.377 1.50 -5S6 H15 C31 H16 109.377 1.50 -5S6 O25 C33 H17 109.428 1.50 -5S6 O25 C33 H18 109.428 1.50 -5S6 O25 C33 H19 109.428 1.50 -5S6 H17 C33 H18 109.509 1.50 -5S6 H17 C33 H19 109.509 1.50 -5S6 H18 C33 H19 109.509 1.50 -5S6 O29 C27 C9 109.984 1.89 -5S6 O29 C27 H20 109.175 1.50 -5S6 O29 C27 H21 109.175 1.50 -5S6 C9 C27 H20 109.370 1.50 -5S6 C9 C27 H21 109.370 1.50 -5S6 H20 C27 H21 108.291 1.50 -5S6 N22 C26 C12 112.898 1.76 -5S6 N22 C26 H22 108.965 1.50 -5S6 N22 C26 H23 108.965 1.50 -5S6 C12 C26 H22 108.968 1.50 -5S6 C12 C26 H23 108.968 1.50 -5S6 H22 C26 H23 107.860 1.50 -5S6 C16 C28 N22 111.883 2.59 -5S6 C16 C28 H24 108.998 1.50 -5S6 C16 C28 H25 108.998 1.50 -5S6 N22 C28 H24 109.402 1.50 -5S6 N22 C28 H25 109.402 1.50 -5S6 H24 C28 H25 107.873 1.50 -5S6 N5 C16 C18 111.449 1.67 -5S6 N5 C16 C28 109.953 2.46 -5S6 N5 C16 H26 107.647 1.50 -5S6 C18 C16 C28 111.710 2.14 -5S6 C18 C16 H26 107.531 1.50 -5S6 C28 C16 H26 107.943 1.57 -5S6 O6 N2 C1 105.515 1.50 -5S6 C3 N5 C16 122.235 1.70 -5S6 C3 N5 H27 119.219 1.50 -5S6 C16 N5 H27 118.546 2.66 -5S6 C28 N22 C26 112.912 1.50 -5S6 C28 N22 H28 108.280 3.00 -5S6 C26 N22 H28 107.963 3.00 -5S6 C7 O6 N2 108.241 1.50 -5S6 C27 O29 H30 109.016 3.00 -5S6 C10 O25 C33 118.009 1.50 +5S6 C9 C8 C19 180.000 3.00 +5S6 C27 C9 C8 180.000 3.00 +5S6 C19 C23 C21 120.621 1.50 +5S6 C19 C23 H1 119.734 1.50 +5S6 C21 C23 H1 119.645 1.50 +5S6 C20 C24 C19 120.621 1.50 +5S6 C20 C24 H2 119.645 1.50 +5S6 C19 C24 H2 119.734 1.50 +5S6 C18 C21 C23 120.906 1.50 +5S6 C18 C21 H3 119.541 1.50 +5S6 C23 C21 H3 119.553 1.50 +5S6 C24 C20 C18 120.906 1.50 +5S6 C24 C20 H4 119.553 1.50 +5S6 C18 C20 H4 119.541 1.50 +5S6 C12 C13 C14 121.811 1.54 +5S6 C12 C13 H5 119.261 1.50 +5S6 C14 C13 H5 118.928 1.50 +5S6 C15 C11 C10 120.938 1.50 +5S6 C15 C11 H6 119.422 1.50 +5S6 C10 C11 H6 119.639 1.50 +5S6 C7 C4 C1 105.244 1.50 +5S6 C7 C4 H7 127.358 2.88 +5S6 C1 C4 H7 127.398 1.50 +5S6 C24 C19 C8 120.733 1.50 +5S6 C24 C19 C23 118.534 1.50 +5S6 C8 C19 C23 120.733 1.50 +5S6 C20 C18 C16 120.794 1.50 +5S6 C20 C18 C21 118.412 1.50 +5S6 C16 C18 C21 120.794 1.50 +5S6 C26 C12 C15 120.096 1.75 +5S6 C26 C12 C13 120.721 2.06 +5S6 C15 C12 C13 119.183 1.50 +5S6 C13 C14 C10 117.630 1.50 +5S6 C13 C14 C32 121.534 1.50 +5S6 C10 C14 C32 120.836 1.50 +5S6 C30 C15 C12 122.226 1.85 +5S6 C30 C15 C11 118.591 1.96 +5S6 C12 C15 C11 119.183 1.50 +5S6 C11 C10 C14 121.254 1.88 +5S6 C11 C10 O25 123.531 1.67 +5S6 C14 C10 O25 115.215 1.50 +5S6 C4 C1 N2 111.224 1.50 +5S6 C4 C1 C3 127.288 3.00 +5S6 N2 C1 C3 121.488 3.00 +5S6 C31 C7 O6 116.159 1.50 +5S6 C31 C7 C4 134.515 1.50 +5S6 O6 C7 C4 109.326 1.50 +5S6 C1 C3 N5 115.009 1.50 +5S6 C1 C3 O17 121.609 1.50 +5S6 N5 C3 O17 123.381 1.64 +5S6 C14 C32 H8 109.613 1.50 +5S6 C14 C32 H9 109.613 1.50 +5S6 C14 C32 H10 109.613 1.50 +5S6 H8 C32 H9 109.334 1.91 +5S6 H8 C32 H10 109.334 1.91 +5S6 H9 C32 H10 109.334 1.91 +5S6 C15 C30 H11 109.560 1.50 +5S6 C15 C30 H12 109.560 1.50 +5S6 C15 C30 H13 109.560 1.50 +5S6 H11 C30 H12 109.334 1.91 +5S6 H11 C30 H13 109.334 1.91 +5S6 H12 C30 H13 109.334 1.91 +5S6 C7 C31 H14 109.730 1.50 +5S6 C7 C31 H15 109.730 1.50 +5S6 C7 C31 H16 109.730 1.50 +5S6 H14 C31 H15 109.353 1.99 +5S6 H14 C31 H16 109.353 1.99 +5S6 H15 C31 H16 109.353 1.99 +5S6 O25 C33 H17 109.437 1.50 +5S6 O25 C33 H18 109.437 1.50 +5S6 O25 C33 H19 109.437 1.50 +5S6 H17 C33 H18 109.501 1.55 +5S6 H17 C33 H19 109.501 1.55 +5S6 H18 C33 H19 109.501 1.55 +5S6 O29 C27 C9 110.212 3.00 +5S6 O29 C27 H20 109.176 1.65 +5S6 O29 C27 H21 109.176 1.65 +5S6 C9 C27 H20 109.299 1.50 +5S6 C9 C27 H21 109.299 1.50 +5S6 H20 C27 H21 107.686 1.50 +5S6 N22 C26 C12 112.759 3.00 +5S6 N22 C26 H22 108.872 1.50 +5S6 N22 C26 H23 108.872 1.50 +5S6 C12 C26 H22 108.956 1.50 +5S6 C12 C26 H23 108.956 1.50 +5S6 H22 C26 H23 107.905 1.50 +5S6 C16 C28 N22 110.214 3.00 +5S6 C16 C28 H24 109.331 1.50 +5S6 C16 C28 H25 109.331 1.50 +5S6 N22 C28 H24 109.328 1.50 +5S6 N22 C28 H25 109.328 1.50 +5S6 H24 C28 H25 108.003 1.50 +5S6 N5 C16 C18 111.468 2.96 +5S6 N5 C16 C28 110.768 3.00 +5S6 N5 C16 H26 107.636 1.50 +5S6 C18 C16 C28 109.628 1.83 +5S6 C18 C16 H26 107.581 1.69 +5S6 C28 C16 H26 108.706 1.50 +5S6 O6 N2 C1 105.668 1.50 +5S6 C3 N5 C16 121.918 1.68 +5S6 C3 N5 H27 119.324 1.50 +5S6 C16 N5 H27 118.758 3.00 +5S6 C28 N22 C26 112.626 3.00 +5S6 C28 N22 H28 108.653 3.00 +5S6 C26 N22 H28 109.678 3.00 +5S6 C7 O6 N2 108.537 1.50 +5S6 C27 O29 H30 107.298 3.00 +5S6 C10 O25 C33 117.934 2.75 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -282,40 +351,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5S6 other_tor_1 C19 C8 C9 C27 180.000 10.0 1 -5S6 other_tor_2 C9 C8 C19 C24 90.000 10.0 1 -5S6 sp2_sp3_13 C20 C18 C16 N5 150.000 10.0 6 -5S6 const_sp2_sp2_8 C26 C12 C15 C30 0.000 5.0 2 -5S6 sp2_sp3_26 C15 C12 C26 N22 -90.000 10.0 6 -5S6 const_20 O25 C10 C14 C32 0.000 10.0 2 -5S6 sp2_sp3_31 C13 C14 C32 H8 150.000 10.0 6 -5S6 sp2_sp3_19 C12 C15 C30 H11 150.000 10.0 6 -5S6 sp2_sp2_9 C11 C10 O25 C33 180.000 5.0 2 -5S6 sp2_sp2_1 C4 C1 C3 N5 180.000 5.0 2 -5S6 const_49 C3 C1 N2 O6 180.000 10.0 2 -5S6 sp2_sp3_1 O6 C7 C31 H14 150.000 10.0 6 -5S6 const_46 C31 C7 O6 N2 180.000 10.0 2 -5S6 sp2_sp2_7 O17 C3 N5 C16 0.000 5.0 2 -5S6 sp3_sp3_4 C8 C9 C27 O29 180.000 10.0 3 -5S6 sp3_sp3_29 H17 C33 O25 C10 -60.000 10.0 3 -5S6 sp3_sp3_1 C9 C27 O29 H30 180.000 10.0 3 -5S6 sp3_sp3_22 C12 C26 N22 C28 180.000 10.0 3 -5S6 sp3_sp3_7 N5 C16 C28 N22 180.000 10.0 3 -5S6 sp3_sp3_17 C16 C28 N22 C26 -60.000 10.0 3 -5S6 sp2_sp3_8 C3 N5 C16 C28 120.000 10.0 6 -5S6 const_47 C1 N2 O6 C7 0.000 10.0 2 -5S6 const_54 C18 C21 C23 C19 0.000 10.0 2 -5S6 const_23 C8 C19 C23 C21 180.000 10.0 2 -5S6 const_29 C18 C20 C24 C19 0.000 10.0 2 -5S6 const_27 C8 C19 C24 C20 180.000 10.0 2 -5S6 const_39 C16 C18 C21 C23 180.000 10.0 2 -5S6 const_35 C16 C18 C20 C24 180.000 10.0 2 -5S6 const_sp2_sp2_3 C26 C12 C13 C14 180.000 5.0 2 -5S6 const_59 C12 C13 C14 C32 180.000 10.0 2 -5S6 const_10 C10 C11 C15 C30 180.000 10.0 2 -5S6 const_15 O25 C10 C11 C15 180.000 10.0 2 -5S6 const_52 C3 C1 C4 C7 180.000 10.0 2 -5S6 const_42 C1 C4 C7 C31 180.000 10.0 2 +5S6 sp2_sp3_1 C20 C18 C16 N5 150.000 20.0 6 +5S6 const_0 C26 C12 C15 C30 0.000 0.0 1 +5S6 sp2_sp3_2 C15 C12 C26 N22 -90.000 20.0 6 +5S6 const_1 O25 C10 C14 C32 0.000 0.0 1 +5S6 sp2_sp3_3 C13 C14 C32 H8 150.000 20.0 6 +5S6 sp2_sp3_4 C12 C15 C30 H11 150.000 20.0 6 +5S6 sp2_sp2_1 C11 C10 O25 C33 180.000 5.0 2 +5S6 sp2_sp2_2 C4 C1 C3 N5 180.000 5.0 2 +5S6 const_2 C3 C1 N2 O6 180.000 0.0 1 +5S6 sp2_sp3_5 O6 C7 C31 H14 150.000 20.0 6 +5S6 const_3 C31 C7 O6 N2 180.000 0.0 1 +5S6 sp2_sp2_3 O17 C3 N5 C16 0.000 5.0 2 +5S6 sp2_sp3_6 H17 C33 O25 C10 -60.000 20.0 3 +5S6 sp3_sp3_1 C9 C27 O29 H30 180.000 10.0 3 +5S6 sp3_sp3_2 C12 C26 N22 C28 180.000 10.0 3 +5S6 sp3_sp3_3 N5 C16 C28 N22 180.000 10.0 3 +5S6 sp3_sp3_4 C16 C28 N22 C26 -60.000 10.0 3 +5S6 sp2_sp3_7 C3 N5 C16 C28 120.000 20.0 6 +5S6 const_4 C1 N2 O6 C7 0.000 0.0 1 +5S6 const_5 C18 C21 C23 C19 0.000 0.0 1 +5S6 const_6 C8 C19 C23 C21 180.000 0.0 1 +5S6 const_7 C18 C20 C24 C19 0.000 0.0 1 +5S6 const_8 C8 C19 C24 C20 180.000 0.0 1 +5S6 const_9 C16 C18 C21 C23 180.000 0.0 1 +5S6 const_10 C16 C18 C20 C24 180.000 0.0 1 +5S6 const_11 C26 C12 C13 C14 180.000 0.0 1 +5S6 const_12 C12 C13 C14 C32 180.000 0.0 1 +5S6 const_13 C10 C11 C15 C30 180.000 0.0 1 +5S6 const_14 O25 C10 C11 C15 180.000 0.0 1 +5S6 const_15 C3 C1 C4 C7 180.000 0.0 1 +5S6 const_16 C1 C4 C7 C31 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -324,71 +391,97 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -5S6 chir_1 C16 N5 C28 C18 positive -5S6 chir_2 N22 C28 C26 H28 both +5S6 chir_1 C16 N5 C28 C18 positive +5S6 chir_2 N22 C28 C26 H28 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5S6 plan-1 C16 0.020 -5S6 plan-1 C18 0.020 -5S6 plan-1 C19 0.020 -5S6 plan-1 C20 0.020 -5S6 plan-1 C21 0.020 -5S6 plan-1 C23 0.020 -5S6 plan-1 C24 0.020 -5S6 plan-1 C8 0.020 -5S6 plan-1 H1 0.020 -5S6 plan-1 H2 0.020 -5S6 plan-1 H3 0.020 -5S6 plan-1 H4 0.020 -5S6 plan-2 C10 0.020 -5S6 plan-2 C11 0.020 -5S6 plan-2 C12 0.020 -5S6 plan-2 C13 0.020 -5S6 plan-2 C14 0.020 -5S6 plan-2 C15 0.020 -5S6 plan-2 C26 0.020 -5S6 plan-2 C30 0.020 -5S6 plan-2 C32 0.020 -5S6 plan-2 H5 0.020 -5S6 plan-2 H6 0.020 -5S6 plan-2 O25 0.020 -5S6 plan-3 C1 0.020 -5S6 plan-3 C3 0.020 -5S6 plan-3 C31 0.020 -5S6 plan-3 C4 0.020 -5S6 plan-3 C7 0.020 -5S6 plan-3 H7 0.020 -5S6 plan-3 N2 0.020 -5S6 plan-3 O6 0.020 -5S6 plan-4 C1 0.020 -5S6 plan-4 C3 0.020 -5S6 plan-4 N5 0.020 -5S6 plan-4 O17 0.020 -5S6 plan-5 C16 0.020 -5S6 plan-5 C3 0.020 -5S6 plan-5 H27 0.020 -5S6 plan-5 N5 0.020 +5S6 plan-1 C16 0.020 +5S6 plan-1 C18 0.020 +5S6 plan-1 C19 0.020 +5S6 plan-1 C20 0.020 +5S6 plan-1 C21 0.020 +5S6 plan-1 C23 0.020 +5S6 plan-1 C24 0.020 +5S6 plan-1 C8 0.020 +5S6 plan-1 H1 0.020 +5S6 plan-1 H2 0.020 +5S6 plan-1 H3 0.020 +5S6 plan-1 H4 0.020 +5S6 plan-2 C10 0.020 +5S6 plan-2 C11 0.020 +5S6 plan-2 C12 0.020 +5S6 plan-2 C13 0.020 +5S6 plan-2 C14 0.020 +5S6 plan-2 C15 0.020 +5S6 plan-2 C26 0.020 +5S6 plan-2 C30 0.020 +5S6 plan-2 C32 0.020 +5S6 plan-2 H5 0.020 +5S6 plan-2 H6 0.020 +5S6 plan-2 O25 0.020 +5S6 plan-3 C1 0.020 +5S6 plan-3 C3 0.020 +5S6 plan-3 C31 0.020 +5S6 plan-3 C4 0.020 +5S6 plan-3 C7 0.020 +5S6 plan-3 H7 0.020 +5S6 plan-3 N2 0.020 +5S6 plan-3 O6 0.020 +5S6 plan-4 C1 0.020 +5S6 plan-4 C3 0.020 +5S6 plan-4 N5 0.020 +5S6 plan-4 O17 0.020 +5S6 plan-5 C16 0.020 +5S6 plan-5 C3 0.020 +5S6 plan-5 H27 0.020 +5S6 plan-5 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5S6 ring-1 C23 YES +5S6 ring-1 C24 YES +5S6 ring-1 C21 YES +5S6 ring-1 C20 YES +5S6 ring-1 C19 YES +5S6 ring-1 C18 YES +5S6 ring-2 C13 YES +5S6 ring-2 C11 YES +5S6 ring-2 C12 YES +5S6 ring-2 C14 YES +5S6 ring-2 C15 YES +5S6 ring-2 C10 YES +5S6 ring-3 C4 YES +5S6 ring-3 C1 YES +5S6 ring-3 C7 YES +5S6 ring-3 N2 YES +5S6 ring-3 O6 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5S6 InChI InChI 1.03 InChI=1S/C26H29N3O4/c1-17-13-25(32-4)18(2)12-22(17)15-27-16-24(28-26(31)23-14-19(3)33-29-23)21-9-7-20(8-10-21)6-5-11-30/h7-10,12-14,24,27,30H,11,15-16H2,1-4H3,(H,28,31)/t24-/m1/s1 -5S6 InChIKey InChI 1.03 DNHSLHQHJBUNLI-XMMPIXPASA-N -5S6 SMILES_CANONICAL CACTVS 3.385 COc1cc(C)c(CNC[C@@H](NC(=O)c2cc(C)on2)c3ccc(cc3)C#CCO)cc1C -5S6 SMILES CACTVS 3.385 COc1cc(C)c(CNC[CH](NC(=O)c2cc(C)on2)c3ccc(cc3)C#CCO)cc1C -5S6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 Cc1cc(c(cc1OC)C)CNC[C@H](c2ccc(cc2)C#CCO)NC(=O)c3cc(on3)C -5S6 SMILES "OpenEye OEToolkits" 2.0.4 Cc1cc(c(cc1OC)C)CNCC(c2ccc(cc2)C#CCO)NC(=O)c3cc(on3)C +5S6 InChI InChI 1.03 "InChI=1S/C26H29N3O4/c1-17-13-25(32-4)18(2)12-22(17)15-27-16-24(28-26(31)23-14-19(3)33-29-23)21-9-7-20(8-10-21)6-5-11-30/h7-10,12-14,24,27,30H,11,15-16H2,1-4H3,(H,28,31)/t24-/m1/s1" +5S6 InChIKey InChI 1.03 DNHSLHQHJBUNLI-XMMPIXPASA-N +5S6 SMILES_CANONICAL CACTVS 3.385 "COc1cc(C)c(CNC[C@@H](NC(=O)c2cc(C)on2)c3ccc(cc3)C#CCO)cc1C" +5S6 SMILES CACTVS 3.385 "COc1cc(C)c(CNC[CH](NC(=O)c2cc(C)on2)c3ccc(cc3)C#CCO)cc1C" +5S6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1cc(c(cc1OC)C)CNC[C@H](c2ccc(cc2)C#CCO)NC(=O)c3cc(on3)C" +5S6 SMILES "OpenEye OEToolkits" 2.0.4 "Cc1cc(c(cc1OC)C)CNCC(c2ccc(cc2)C#CCO)NC(=O)c3cc(on3)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5S6 acedrg 243 "dictionary generator" -5S6 acedrg_database 11 "data source" -5S6 rdkit 2017.03.2 "Chemoinformatics tool" -5S6 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5S6 acedrg 326 "dictionary generator" +5S6 acedrg_database 12 "data source" +5S6 rdkit 2023.03.3 "Chemoinformatics tool" +5S6 servalcat 0.4.120 'optimization tool' diff --git a/5/5TA.cif b/5/5TA.cif index 0566a92d8..13e8db9a3 100644 --- a/5/5TA.cif +++ b/5/5TA.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,134 +7,192 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5TA 5TA (5~{S})-5-[[3-(aminomethyl)phenoxy]methyl]-3-[3-[2-(2-chloranylpyridin-3-yl)ethynyl]phenyl]-1,3-oxazolidin-2-one NON-POLYMER 51 31 . -# +5TA 5TA "(5~{S})-5-[[3-(aminomethyl)phenoxy]methyl]-3-[3-[2-(2-chloranylpyridin-3-yl)ethynyl]phenyl]-1,3-oxazolidin-2-one" NON-POLYMER 51 31 . + data_comp_5TA -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5TA C1 C CR5 0 -19.711 14.815 -14.919 -5TA C4 C CSP 0 -14.370 18.375 -15.371 -5TA C5 C CSP 0 -14.996 17.436 -15.766 -5TA C6 C CR6 0 -17.530 14.715 -16.094 -5TA C7 C CR6 0 -13.763 20.009 -13.607 -5TA C8 C CH1 0 -19.988 12.620 -14.279 -5TA C9 C CH2 0 -18.619 12.746 -14.955 -5TA C10 C CR6 0 -13.622 19.518 -14.922 -5TA C13 C CR16 0 -16.805 15.782 -15.567 -5TA C17 C CH2 0 -19.944 11.972 -12.926 -5TA C18 C CR6 0 -18.651 12.363 -10.936 -5TA C19 C CR16 0 -17.363 12.820 -10.684 -5TA C20 C CR6 0 -16.644 12.337 -9.592 -5TA C22 C CR16 0 -17.211 14.190 -17.341 -5TA C23 C CR16 0 -16.161 14.743 -18.061 -5TA C24 C CR16 0 -18.521 10.944 -9.003 -5TA C25 C CR16 0 -12.230 21.679 -14.025 -5TA C26 C CH2 0 -15.243 12.831 -9.323 -5TA C27 C CR16 0 -12.739 20.169 -15.782 -5TA C28 C CR16 0 -15.434 15.804 -17.551 -5TA CL1 CL CL 0 -14.840 19.261 -12.469 -5TA N12 N NRD6 0 -13.073 21.075 -13.174 -5TA C31 C CR16 0 -12.031 21.266 -15.329 -5TA C14 C CR6 0 -15.749 16.334 -16.298 -5TA N2 N NR5 0 -18.599 14.155 -15.351 -5TA O3 O O2 0 -20.460 13.990 -14.140 -5TA O11 O O 0 -20.048 15.948 -15.148 -5TA O15 O O2 0 -19.308 12.882 -12.023 -5TA C29 C CR16 0 -19.236 11.425 -10.089 -5TA C30 C CR16 0 -17.234 11.394 -8.752 -5TA N21 N NT2 0 -14.222 11.841 -9.683 -5TA H1 H H 0 -20.614 12.115 -14.845 -5TA H2 H H 0 -18.573 12.147 -15.706 -5TA H3 H H 0 -17.922 12.526 -14.329 -5TA H4 H H 0 -17.025 16.133 -14.721 -5TA H5 H H 0 -19.442 11.129 -12.972 -5TA H6 H H 0 -20.853 11.772 -12.616 -5TA H7 H H 0 -16.971 13.459 -11.259 -5TA H8 H H 0 -17.704 13.467 -17.693 -5TA H9 H H 0 -15.943 14.393 -18.903 -5TA H10 H H 0 -18.914 10.307 -8.433 -5TA H11 H H 0 -11.748 22.427 -13.716 -5TA H12 H H 0 -15.127 13.039 -8.367 -5TA H13 H H 0 -15.055 13.651 -9.835 -5TA H14 H H 0 -12.627 19.863 -16.660 -5TA H15 H H 0 -14.725 16.169 -18.050 -5TA H16 H H 0 -11.429 21.720 -15.894 -5TA H17 H H 0 -20.111 11.115 -10.254 -5TA H18 H H 0 -16.755 11.061 -8.010 -5TA H19 H H 0 -13.429 12.122 -9.209 -5TA H20 H H 0 -14.058 11.985 -10.623 +5TA C1 C1 C CR5 0 0.413 0.333 -1.315 +5TA C4 C2 C CSP 0 6.489 0.167 0.205 +5TA C5 C3 C CSP 0 5.373 0.098 0.628 +5TA C6 C4 C CR6 0 1.640 -0.045 0.837 +5TA C7 C5 C CR6 0 8.125 0.316 -1.641 +5TA C8 C6 C CH1 0 -1.506 -0.903 -0.973 +5TA C9 C7 C CH2 0 -0.750 -0.764 0.357 +5TA C10 C8 C CR6 0 7.836 0.279 -0.280 +5TA C13 C9 C CR16 0 2.938 -0.040 0.322 +5TA C17 C10 C CH2 0 -2.910 -0.351 -1.004 +5TA C18 C11 C CR6 0 -5.048 -0.853 0.097 +5TA C19 C12 C CR16 0 -5.782 0.248 -0.339 +5TA C20 C13 C CR6 0 -7.102 0.425 0.062 +5TA C22 C14 C CR16 0 1.467 -0.026 2.221 +5TA C23 C15 C CR16 0 2.566 0.079 3.057 +5TA C24 C16 C CR16 0 -6.960 -1.602 1.335 +5TA C25 C17 C CR16 0 10.363 0.498 -1.235 +5TA C26 C18 C CH2 0 -7.900 1.617 -0.414 +5TA C27 C19 C CR16 0 8.904 0.362 0.618 +5TA C28 C20 C CR16 0 3.846 0.115 2.547 +5TA CL1 CL1 CL CL 0 6.857 0.221 -2.816 +5TA N12 N1 N N20 0 9.354 0.422 -2.113 +5TA C31 C21 C CR16 0 10.187 0.472 0.129 +5TA C14 C22 C CR6 0 4.043 0.055 1.168 +5TA N2 N2 N NH0 0 0.522 -0.174 -0.049 +5TA O3 O1 O O 0 -0.720 -0.116 -1.903 +5TA O11 O2 O O 0 1.167 1.060 -1.916 +5TA O15 O3 O O 0 -3.738 -1.194 -0.184 +5TA C29 C23 C CR16 0 -5.649 -1.776 0.940 +5TA C30 C24 C CR16 0 -7.686 -0.512 0.901 +5TA N21 N3 N N32 0 -8.785 1.373 -1.534 +5TA H1 H1 H H 0 -1.499 -1.846 -1.278 +5TA H2 H2 H H 0 -1.240 -0.185 0.967 +5TA H3 H3 H H 0 -0.635 -1.639 0.761 +5TA H4 H4 H H 0 3.077 -0.077 -0.614 +5TA H5 H5 H H 0 -3.248 -0.341 -1.922 +5TA H6 H6 H H 0 -2.918 0.567 -0.664 +5TA H7 H7 H H 0 -5.386 0.885 -0.912 +5TA H8 H8 H H 0 0.598 -0.033 2.598 +5TA H9 H9 H H 0 2.436 0.117 3.991 +5TA H10 H10 H H 0 -7.361 -2.233 1.906 +5TA H11 H11 H H 0 11.241 0.573 -1.572 +5TA H12 H12 H H 0 -8.437 1.949 0.334 +5TA H13 H13 H H 0 -7.277 2.331 -0.665 +5TA H14 H14 H H 0 8.746 0.341 1.540 +5TA H15 H15 H H 0 4.586 0.177 3.128 +5TA H16 H16 H H 0 10.926 0.528 0.714 +5TA H17 H17 H H 0 -5.160 -2.526 1.242 +5TA H18 H18 H H 0 -8.581 -0.402 1.178 +5TA H19 H19 H H 0 -9.214 2.138 -1.745 +5TA H20 H20 H H 0 -8.297 1.114 -2.247 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5TA C1 C[5](N[5]C[6a]C[5])(O[5]C[5])(O){1|C<4>,2|C<3>,3|H<1>} +5TA C4 C(C[6a]C[6a]2)(CC[6a]) +5TA C5 C(C[6a]C[6a]2)(CC[6a]) +5TA C6 C[6a](C[6a]C[6a]H)2(N[5]C[5]2){1|C<2>,1|C<3>,1|C<4>,1|O<1>,1|O<2>,3|H<1>} +5TA C7 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(Cl){1|C<3>,2|H<1>} +5TA C8 C[5](C[5]N[5]HH)(O[5]C[5])(CHHO)(H){1|C<3>,1|O<1>} +5TA C9 C[5](N[5]C[6a]C[5])(C[5]O[5]CH)(H)2{1|O<1>,2|C<3>} +5TA C10 C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]H)(CC){1|C<3>,1|H<1>} +5TA C13 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]C)(H){1|C<4>,2|C<3>,2|H<1>} +5TA C17 C(C[5]C[5]O[5]H)(OC[6a])(H)2 +5TA C18 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|C<4>,1|H<1>} +5TA C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +5TA C20 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,1|H<1>,1|O<2>} +5TA C22 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>,2|H<1>} +5TA C23 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|N<3>} +5TA C24 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|O<2>} +5TA C25 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|Cl<1>,1|C<3>,1|H<1>} +5TA C26 C(C[6a]C[6a]2)(NHH)(H)2 +5TA C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|H<1>,1|N<2>} +5TA C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +5TA CL1 Cl(C[6a]C[6a]N[6a]) +5TA N12 N[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +5TA C31 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<2>,1|C<3>} +5TA C14 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|H<1>,1|N<3>} +5TA N2 N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]O){1|C<4>,2|C<3>,3|H<1>} +5TA O3 O[5](C[5]C[5]CH)(C[5]N[5]O){1|C<3>,2|H<1>} +5TA O11 O(C[5]N[5]O[5]) +5TA O15 O(C[6a]C[6a]2)(CC[5]HH) +5TA C29 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +5TA C30 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +5TA N21 N(CC[6a]HH)(H)2 +5TA H1 H(C[5]C[5]O[5]C) +5TA H2 H(C[5]C[5]N[5]H) +5TA H3 H(C[5]C[5]N[5]H) +5TA H4 H(C[6a]C[6a]2) +5TA H5 H(CC[5]HO) +5TA H6 H(CC[5]HO) +5TA H7 H(C[6a]C[6a]2) +5TA H8 H(C[6a]C[6a]2) +5TA H9 H(C[6a]C[6a]2) +5TA H10 H(C[6a]C[6a]2) +5TA H11 H(C[6a]C[6a]N[6a]) +5TA H12 H(CC[6a]HN) +5TA H13 H(CC[6a]HN) +5TA H14 H(C[6a]C[6a]2) +5TA H15 H(C[6a]C[6a]2) +5TA H16 H(C[6a]C[6a]2) +5TA H17 H(C[6a]C[6a]2) +5TA H18 H(C[6a]C[6a]2) +5TA H19 H(NCH) +5TA H20 H(NCH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5TA C23 C28 DOUBLE y 1.379 0.0100 1.379 0.0100 -5TA C22 C23 SINGLE y 1.385 0.0100 1.385 0.0100 -5TA C28 C14 SINGLE y 1.393 0.0100 1.393 0.0100 -5TA C6 C22 DOUBLE y 1.387 0.0100 1.387 0.0100 -5TA C5 C14 SINGLE n 1.437 0.0100 1.437 0.0100 -5TA C13 C14 DOUBLE y 1.394 0.0100 1.394 0.0100 -5TA C4 C5 TRIPLE n 1.196 0.0181 1.196 0.0181 -5TA C27 C31 DOUBLE y 1.379 0.0100 1.379 0.0100 -5TA C10 C27 SINGLE y 1.392 0.0100 1.392 0.0100 -5TA C4 C10 SINGLE n 1.437 0.0100 1.437 0.0100 -5TA C6 C13 SINGLE y 1.391 0.0100 1.391 0.0100 -5TA C6 N2 SINGLE n 1.417 0.0100 1.417 0.0100 -5TA C25 C31 SINGLE y 1.374 0.0152 1.374 0.0152 -5TA C7 C10 DOUBLE y 1.400 0.0159 1.400 0.0159 -5TA C25 N12 DOUBLE y 1.337 0.0100 1.337 0.0100 -5TA C7 N12 SINGLE y 1.334 0.0126 1.334 0.0126 -5TA C7 CL1 SINGLE n 1.736 0.0129 1.736 0.0129 -5TA C9 N2 SINGLE n 1.465 0.0141 1.465 0.0141 -5TA C8 C9 SINGLE n 1.532 0.0144 1.532 0.0144 -5TA C1 N2 SINGLE n 1.363 0.0100 1.363 0.0100 -5TA C1 O11 DOUBLE n 1.203 0.0100 1.203 0.0100 -5TA C1 O3 SINGLE n 1.358 0.0151 1.358 0.0151 -5TA C8 O3 SINGLE n 1.454 0.0100 1.454 0.0100 -5TA C8 C17 SINGLE n 1.499 0.0100 1.499 0.0100 -5TA C17 O15 SINGLE n 1.428 0.0100 1.428 0.0100 -5TA C18 O15 SINGLE n 1.369 0.0100 1.369 0.0100 -5TA C18 C19 DOUBLE y 1.386 0.0100 1.386 0.0100 -5TA C18 C29 SINGLE y 1.386 0.0109 1.386 0.0109 -5TA C19 C20 SINGLE y 1.390 0.0100 1.390 0.0100 -5TA C24 C29 DOUBLE y 1.382 0.0111 1.382 0.0111 -5TA C26 N21 SINGLE n 1.467 0.0144 1.467 0.0144 -5TA C20 C26 SINGLE n 1.509 0.0100 1.509 0.0100 -5TA C20 C30 DOUBLE y 1.391 0.0100 1.391 0.0100 -5TA C24 C30 SINGLE y 1.382 0.0119 1.382 0.0119 -5TA C8 H1 SINGLE n 1.089 0.0100 0.983 0.0194 -5TA C9 H2 SINGLE n 1.089 0.0100 0.962 0.0100 -5TA C9 H3 SINGLE n 1.089 0.0100 0.962 0.0100 -5TA C13 H4 SINGLE n 1.082 0.0130 0.942 0.0168 -5TA C17 H5 SINGLE n 1.089 0.0100 0.981 0.0100 -5TA C17 H6 SINGLE n 1.089 0.0100 0.981 0.0100 -5TA C19 H7 SINGLE n 1.082 0.0130 0.945 0.0164 -5TA C22 H8 SINGLE n 1.082 0.0130 0.943 0.0142 -5TA C23 H9 SINGLE n 1.082 0.0130 0.937 0.0100 -5TA C24 H10 SINGLE n 1.082 0.0130 0.941 0.0152 -5TA C25 H11 SINGLE n 1.082 0.0130 0.942 0.0200 -5TA C26 H12 SINGLE n 1.089 0.0100 0.985 0.0198 -5TA C26 H13 SINGLE n 1.089 0.0100 0.985 0.0198 -5TA C27 H14 SINGLE n 1.082 0.0130 0.936 0.0105 -5TA C28 H15 SINGLE n 1.082 0.0130 0.941 0.0168 -5TA C31 H16 SINGLE n 1.082 0.0130 0.943 0.0100 -5TA C29 H17 SINGLE n 1.082 0.0130 0.942 0.0163 -5TA C30 H18 SINGLE n 1.082 0.0130 0.944 0.0174 -5TA N21 H19 SINGLE n 1.036 0.0160 0.965 0.0200 -5TA N21 H20 SINGLE n 1.036 0.0160 0.965 0.0200 +5TA C23 C28 DOUBLE y 1.381 0.0100 1.381 0.0100 +5TA C22 C23 SINGLE y 1.385 0.0100 1.385 0.0100 +5TA C28 C14 SINGLE y 1.396 0.0100 1.396 0.0100 +5TA C6 C22 DOUBLE y 1.387 0.0101 1.387 0.0101 +5TA C5 C14 SINGLE n 1.436 0.0107 1.436 0.0107 +5TA C13 C14 DOUBLE y 1.395 0.0100 1.395 0.0100 +5TA C4 C5 TRIPLE n 1.196 0.0158 1.196 0.0158 +5TA C27 C31 DOUBLE y 1.379 0.0100 1.379 0.0100 +5TA C10 C27 SINGLE y 1.400 0.0135 1.400 0.0135 +5TA C4 C10 SINGLE n 1.435 0.0106 1.435 0.0106 +5TA C6 C13 SINGLE y 1.389 0.0100 1.389 0.0100 +5TA C6 N2 SINGLE n 1.417 0.0100 1.417 0.0100 +5TA C25 C31 SINGLE y 1.373 0.0197 1.373 0.0197 +5TA C7 C10 DOUBLE y 1.393 0.0143 1.393 0.0143 +5TA C25 N12 DOUBLE y 1.338 0.0100 1.338 0.0100 +5TA C7 N12 SINGLE y 1.320 0.0100 1.320 0.0100 +5TA C7 CL1 SINGLE n 1.732 0.0108 1.732 0.0108 +5TA C9 N2 SINGLE n 1.454 0.0100 1.454 0.0100 +5TA C8 C9 SINGLE n 1.534 0.0100 1.534 0.0100 +5TA C1 N2 SINGLE n 1.359 0.0108 1.359 0.0108 +5TA C1 O11 DOUBLE n 1.207 0.0100 1.207 0.0100 +5TA C1 O3 SINGLE n 1.353 0.0100 1.353 0.0100 +5TA C8 O3 SINGLE n 1.452 0.0100 1.452 0.0100 +5TA C8 C17 SINGLE n 1.505 0.0100 1.505 0.0100 +5TA C17 O15 SINGLE n 1.433 0.0108 1.433 0.0108 +5TA C18 O15 SINGLE n 1.374 0.0100 1.374 0.0100 +5TA C18 C19 DOUBLE y 1.384 0.0108 1.384 0.0108 +5TA C18 C29 SINGLE y 1.385 0.0121 1.385 0.0121 +5TA C19 C20 SINGLE y 1.390 0.0100 1.390 0.0100 +5TA C24 C29 DOUBLE y 1.381 0.0113 1.381 0.0113 +5TA C26 N21 SINGLE n 1.448 0.0200 1.448 0.0200 +5TA C20 C26 SINGLE n 1.507 0.0129 1.507 0.0129 +5TA C20 C30 DOUBLE y 1.388 0.0100 1.388 0.0100 +5TA C24 C30 SINGLE y 1.381 0.0119 1.381 0.0119 +5TA C8 H1 SINGLE n 1.092 0.0100 0.991 0.0200 +5TA C9 H2 SINGLE n 1.092 0.0100 0.971 0.0200 +5TA C9 H3 SINGLE n 1.092 0.0100 0.971 0.0200 +5TA C13 H4 SINGLE n 1.085 0.0150 0.949 0.0164 +5TA C17 H5 SINGLE n 1.092 0.0100 0.978 0.0109 +5TA C17 H6 SINGLE n 1.092 0.0100 0.978 0.0109 +5TA C19 H7 SINGLE n 1.085 0.0150 0.945 0.0144 +5TA C22 H8 SINGLE n 1.085 0.0150 0.949 0.0200 +5TA C23 H9 SINGLE n 1.085 0.0150 0.944 0.0135 +5TA C24 H10 SINGLE n 1.085 0.0150 0.941 0.0129 +5TA C25 H11 SINGLE n 1.085 0.0150 0.943 0.0200 +5TA C26 H12 SINGLE n 1.092 0.0100 0.979 0.0183 +5TA C26 H13 SINGLE n 1.092 0.0100 0.979 0.0183 +5TA C27 H14 SINGLE n 1.085 0.0150 0.936 0.0137 +5TA C28 H15 SINGLE n 1.085 0.0150 0.943 0.0163 +5TA C31 H16 SINGLE n 1.085 0.0150 0.944 0.0182 +5TA C29 H17 SINGLE n 1.085 0.0150 0.945 0.0200 +5TA C30 H18 SINGLE n 1.085 0.0150 0.944 0.0143 +5TA N21 H19 SINGLE n 1.018 0.0520 0.902 0.0200 +5TA N21 H20 SINGLE n 1.018 0.0520 0.902 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -143,95 +200,96 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5TA N2 C1 O11 128.547 1.50 -5TA N2 C1 O3 109.556 1.50 -5TA O11 C1 O3 121.897 1.50 -5TA C5 C4 C10 180.000 3.00 -5TA C14 C5 C4 177.489 1.61 -5TA C22 C6 C13 120.880 1.50 -5TA C22 C6 N2 119.560 1.67 -5TA C13 C6 N2 119.560 1.67 -5TA C10 C7 N12 121.749 1.50 -5TA C10 C7 CL1 121.337 1.50 -5TA N12 C7 CL1 116.914 1.50 -5TA C9 C8 O3 104.870 1.50 -5TA C9 C8 C17 113.745 2.48 -5TA C9 C8 H1 111.319 1.50 -5TA O3 C8 C17 108.553 1.50 -5TA O3 C8 H1 109.706 1.50 -5TA C17 C8 H1 108.962 1.72 -5TA N2 C9 C8 102.354 1.84 -5TA N2 C9 H2 112.558 1.50 -5TA N2 C9 H3 112.558 1.50 -5TA C8 C9 H2 109.420 1.50 -5TA C8 C9 H3 109.420 1.50 -5TA H2 C9 H3 109.078 1.50 -5TA C27 C10 C4 120.493 1.50 -5TA C27 C10 C7 118.938 1.53 -5TA C4 C10 C7 120.569 1.50 -5TA C14 C13 C6 120.053 1.50 -5TA C14 C13 H4 119.822 1.50 -5TA C6 C13 H4 120.125 1.50 -5TA C8 C17 O15 107.127 1.59 -5TA C8 C17 H5 110.437 1.50 -5TA C8 C17 H6 110.437 1.50 -5TA O15 C17 H5 110.302 1.50 -5TA O15 C17 H6 110.302 1.50 -5TA H5 C17 H6 108.536 1.50 -5TA O15 C18 C19 119.559 3.00 -5TA O15 C18 C29 120.309 3.00 -5TA C19 C18 C29 120.132 1.50 -5TA C18 C19 C20 120.285 1.50 -5TA C18 C19 H7 119.841 1.50 -5TA C20 C19 H7 119.874 1.50 -5TA C19 C20 C26 120.243 1.50 -5TA C19 C20 C30 119.375 1.50 -5TA C26 C20 C30 120.383 2.59 -5TA C23 C22 C6 119.216 1.50 -5TA C23 C22 H8 120.477 1.50 -5TA C6 C22 H8 120.308 1.50 -5TA C28 C23 C22 120.537 1.50 -5TA C28 C23 H9 119.836 1.50 -5TA C22 C23 H9 119.627 1.50 -5TA C29 C24 C30 120.471 1.50 -5TA C29 C24 H10 119.629 1.50 -5TA C30 C24 H10 119.907 1.50 -5TA C31 C25 N12 123.475 1.50 -5TA C31 C25 H11 118.350 1.50 -5TA N12 C25 H11 118.174 1.50 -5TA N21 C26 C20 112.424 2.20 -5TA N21 C26 H12 107.542 2.93 -5TA N21 C26 H13 107.542 2.93 -5TA C20 C26 H12 110.855 3.00 -5TA C20 C26 H13 110.855 3.00 -5TA H12 C26 H13 107.838 1.50 -5TA C31 C27 C10 119.910 1.50 -5TA C31 C27 H14 120.213 1.50 -5TA C10 C27 H14 119.876 1.50 -5TA C23 C28 C14 120.060 1.50 -5TA C23 C28 H15 119.941 1.50 -5TA C14 C28 H15 119.999 1.50 -5TA C25 N12 C7 117.401 1.50 -5TA C27 C31 C25 118.534 1.50 -5TA C27 C31 H16 120.734 1.50 -5TA C25 C31 H16 120.722 1.50 -5TA C28 C14 C5 120.373 1.50 -5TA C28 C14 C13 119.255 1.50 -5TA C5 C14 C13 120.372 1.50 -5TA C6 N2 C9 122.438 1.90 -5TA C6 N2 C1 125.703 1.58 -5TA C9 N2 C1 111.859 1.50 -5TA C1 O3 C8 109.465 1.50 -5TA C17 O15 C18 116.614 1.50 -5TA C18 C29 C24 119.321 1.50 -5TA C18 C29 H17 120.305 1.50 -5TA C24 C29 H17 120.374 1.50 -5TA C20 C30 C24 120.410 1.50 -5TA C20 C30 H18 119.759 1.50 -5TA C24 C30 H18 119.832 1.50 -5TA C26 N21 H19 104.789 3.00 -5TA C26 N21 H20 104.789 3.00 -5TA H19 N21 H20 107.163 3.00 +5TA N2 C1 O11 128.621 1.50 +5TA N2 C1 O3 109.784 1.50 +5TA O11 C1 O3 121.595 1.50 +5TA C5 C4 C10 180.000 3.00 +5TA C14 C5 C4 180.000 3.00 +5TA C22 C6 C13 120.644 1.50 +5TA C22 C6 N2 120.028 2.24 +5TA C13 C6 N2 119.328 2.40 +5TA C10 C7 N12 122.968 1.50 +5TA C10 C7 CL1 120.698 1.50 +5TA N12 C7 CL1 116.334 1.50 +5TA C9 C8 O3 104.548 1.50 +5TA C9 C8 C17 114.276 1.85 +5TA C9 C8 H1 111.222 3.00 +5TA O3 C8 C17 108.404 2.25 +5TA O3 C8 H1 109.095 3.00 +5TA C17 C8 H1 110.596 1.50 +5TA N2 C9 C8 101.924 1.50 +5TA N2 C9 H2 111.806 3.00 +5TA N2 C9 H3 111.806 3.00 +5TA C8 C9 H2 109.599 1.50 +5TA C8 C9 H3 109.599 1.50 +5TA H2 C9 H3 109.247 3.00 +5TA C27 C10 C4 119.988 1.67 +5TA C27 C10 C7 118.624 2.28 +5TA C4 C10 C7 121.387 1.50 +5TA C14 C13 C6 120.152 1.50 +5TA C14 C13 H4 119.895 1.50 +5TA C6 C13 H4 119.953 1.50 +5TA C8 C17 O15 107.223 1.77 +5TA C8 C17 H5 110.279 1.50 +5TA C8 C17 H6 110.279 1.50 +5TA O15 C17 H5 110.127 1.50 +5TA O15 C17 H6 110.127 1.50 +5TA H5 C17 H6 108.441 1.50 +5TA O15 C18 C19 119.350 3.00 +5TA O15 C18 C29 120.665 3.00 +5TA C19 C18 C29 119.985 1.50 +5TA C18 C19 C20 120.339 1.50 +5TA C18 C19 H7 119.727 1.50 +5TA C20 C19 H7 119.934 1.50 +5TA C19 C20 C26 120.358 2.06 +5TA C19 C20 C30 119.326 1.50 +5TA C26 C20 C30 120.316 3.00 +5TA C23 C22 C6 119.240 1.50 +5TA C23 C22 H8 120.460 1.50 +5TA C6 C22 H8 120.301 1.50 +5TA C28 C23 C22 120.701 1.50 +5TA C28 C23 H9 119.751 1.50 +5TA C22 C23 H9 119.548 1.50 +5TA C29 C24 C30 120.546 1.50 +5TA C29 C24 H10 119.587 1.50 +5TA C30 C24 H10 119.867 1.50 +5TA C31 C25 N12 123.086 1.50 +5TA C31 C25 H11 118.554 1.50 +5TA N12 C25 H11 118.359 1.50 +5TA N21 C26 C20 115.819 3.00 +5TA N21 C26 H12 108.258 1.50 +5TA N21 C26 H13 108.258 1.50 +5TA C20 C26 H12 108.272 1.50 +5TA C20 C26 H13 108.272 1.50 +5TA H12 C26 H13 107.434 1.50 +5TA C31 C27 C10 119.759 1.50 +5TA C31 C27 H14 120.312 1.50 +5TA C10 C27 H14 119.928 1.50 +5TA C23 C28 C14 119.974 1.50 +5TA C23 C28 H15 119.993 1.50 +5TA C14 C28 H15 120.034 1.50 +5TA C25 N12 C7 117.266 1.52 +5TA C27 C31 C25 118.296 1.50 +5TA C27 C31 H16 120.867 1.50 +5TA C25 C31 H16 120.837 1.50 +5TA C28 C14 C5 120.404 1.50 +5TA C28 C14 C13 119.290 1.50 +5TA C5 C14 C13 120.306 1.67 +5TA C6 N2 C9 122.486 1.50 +5TA C6 N2 C1 125.983 1.50 +5TA C9 N2 C1 111.531 1.50 +5TA C1 O3 C8 110.428 1.50 +5TA C17 O15 C18 116.655 1.50 +5TA C18 C29 C24 119.375 1.50 +5TA C18 C29 H17 120.252 1.50 +5TA C24 C29 H17 120.373 1.50 +5TA C20 C30 C24 120.430 1.50 +5TA C20 C30 H18 119.747 1.50 +5TA C24 C30 H18 119.822 1.50 +5TA C26 N21 H19 109.190 1.50 +5TA C26 N21 H20 109.190 1.50 +5TA H19 N21 H20 108.471 2.31 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -242,38 +300,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5TA sp2_sp2_4 O11 C1 N2 C6 0.000 5.0 2 -5TA sp2_sp2_10 O11 C1 O3 C8 180.000 5.0 2 -5TA const_41 O15 C18 C19 C20 180.000 10.0 2 -5TA sp2_sp2_11 C19 C18 O15 C17 180.000 5.0 2 -5TA const_67 O15 C18 C29 C24 180.000 10.0 2 -5TA const_44 C18 C19 C20 C26 180.000 10.0 2 -5TA sp2_sp3_8 C19 C20 C26 N21 -90.000 10.0 6 -5TA const_49 C26 C20 C30 C24 180.000 10.0 2 -5TA const_23 C6 C22 C23 C28 0.000 10.0 2 -5TA const_27 C22 C23 C28 C14 0.000 10.0 2 -5TA const_55 C30 C24 C29 C18 0.000 10.0 2 -5TA const_51 C29 C24 C30 C20 0.000 10.0 2 -5TA const_17 C31 C25 N12 C7 0.000 10.0 2 -5TA const_13 N12 C25 C31 C27 0.000 10.0 2 -5TA sp3_sp3_25 C20 C26 N21 H19 180.000 10.0 3 -5TA const_sp2_sp2_9 C10 C27 C31 C25 0.000 5.0 2 -5TA const_33 C5 C14 C28 C23 180.000 10.0 2 -5TA other_tor_3 C10 C4 C5 C14 180.000 10.0 1 -5TA other_tor_4 C5 C4 C10 C27 90.000 10.0 1 -5TA other_tor_1 C4 C5 C14 C28 90.000 10.0 1 -5TA const_19 C23 C22 C6 C13 0.000 10.0 2 -5TA sp2_sp2_5 C22 C6 N2 C9 180.000 5.0 2 -5TA const_59 C14 C13 C6 C22 0.000 10.0 2 -5TA const_64 CL1 C7 N12 C25 180.000 10.0 2 -5TA const_sp2_sp2_4 C4 C10 C7 CL1 0.000 5.0 2 -5TA sp3_sp3_11 C17 C8 O3 C1 60.000 10.0 3 -5TA sp3_sp3_4 C17 C8 C9 N2 -60.000 10.0 3 -5TA sp3_sp3_13 O15 C17 C8 C9 180.000 10.0 3 -5TA sp2_sp3_4 C6 N2 C9 C8 180.000 10.0 6 -5TA const_sp2_sp2_7 C4 C10 C27 C31 180.000 5.0 2 -5TA const_36 C6 C13 C14 C5 180.000 10.0 2 -5TA sp3_sp3_22 C8 C17 O15 C18 180.000 10.0 3 +5TA sp2_sp2_1 O11 C1 N2 C6 0.000 5.0 1 +5TA sp2_sp2_2 O11 C1 O3 C8 180.000 5.0 1 +5TA const_0 O15 C18 C19 C20 180.000 0.0 1 +5TA sp2_sp2_3 C19 C18 O15 C17 180.000 5.0 2 +5TA const_1 O15 C18 C29 C24 180.000 0.0 1 +5TA const_2 C18 C19 C20 C26 180.000 0.0 1 +5TA sp2_sp3_1 C19 C20 C26 N21 -90.000 20.0 6 +5TA const_3 C26 C20 C30 C24 180.000 0.0 1 +5TA const_4 C6 C22 C23 C28 0.000 0.0 1 +5TA const_5 C22 C23 C28 C14 0.000 0.0 1 +5TA const_6 C30 C24 C29 C18 0.000 0.0 1 +5TA const_7 C29 C24 C30 C20 0.000 0.0 1 +5TA const_8 C31 C25 N12 C7 0.000 0.0 1 +5TA const_9 N12 C25 C31 C27 0.000 0.0 1 +5TA sp3_sp3_1 C20 C26 N21 H19 180.000 10.0 3 +5TA const_10 C10 C27 C31 C25 0.000 0.0 1 +5TA const_11 C5 C14 C28 C23 180.000 0.0 1 +5TA const_12 C23 C22 C6 C13 0.000 0.0 1 +5TA sp2_sp2_4 C22 C6 N2 C9 180.000 5.0 2 +5TA const_13 C14 C13 C6 C22 0.000 0.0 1 +5TA const_14 CL1 C7 N12 C25 180.000 0.0 1 +5TA const_15 C4 C10 C7 CL1 0.000 0.0 1 +5TA sp2_sp3_2 C17 C8 O3 C1 60.000 20.0 3 +5TA sp3_sp3_2 C17 C8 C9 N2 -60.000 10.0 3 +5TA sp3_sp3_3 O15 C17 C8 C9 180.000 10.0 3 +5TA sp2_sp3_3 C6 N2 C9 C8 180.000 20.0 6 +5TA const_16 C4 C10 C27 C31 180.000 0.0 1 +5TA const_17 C6 C13 C14 C5 180.000 0.0 1 +5TA sp2_sp3_4 C8 C17 O15 C18 180.000 20.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -282,73 +338,105 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -5TA chir_1 C8 O3 C17 C9 positive +5TA chir_1 C8 O3 C17 C9 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5TA plan-1 C18 0.020 -5TA plan-1 C19 0.020 -5TA plan-1 C20 0.020 -5TA plan-1 C24 0.020 -5TA plan-1 C26 0.020 -5TA plan-1 C29 0.020 -5TA plan-1 C30 0.020 -5TA plan-1 H10 0.020 -5TA plan-1 H17 0.020 -5TA plan-1 H18 0.020 -5TA plan-1 H7 0.020 -5TA plan-1 O15 0.020 -5TA plan-2 C13 0.020 -5TA plan-2 C14 0.020 -5TA plan-2 C22 0.020 -5TA plan-2 C23 0.020 -5TA plan-2 C28 0.020 -5TA plan-2 C5 0.020 -5TA plan-2 C6 0.020 -5TA plan-2 H15 0.020 -5TA plan-2 H4 0.020 -5TA plan-2 H8 0.020 -5TA plan-2 H9 0.020 -5TA plan-2 N2 0.020 -5TA plan-3 C10 0.020 -5TA plan-3 C25 0.020 -5TA plan-3 C27 0.020 -5TA plan-3 C31 0.020 -5TA plan-3 C4 0.020 -5TA plan-3 C7 0.020 -5TA plan-3 CL1 0.020 -5TA plan-3 H11 0.020 -5TA plan-3 H14 0.020 -5TA plan-3 H16 0.020 -5TA plan-3 N12 0.020 -5TA plan-4 C1 0.020 -5TA plan-4 N2 0.020 -5TA plan-4 O11 0.020 -5TA plan-4 O3 0.020 -5TA plan-5 C1 0.020 -5TA plan-5 C6 0.020 -5TA plan-5 C9 0.020 -5TA plan-5 N2 0.020 +5TA plan-1 C18 0.020 +5TA plan-1 C19 0.020 +5TA plan-1 C20 0.020 +5TA plan-1 C24 0.020 +5TA plan-1 C26 0.020 +5TA plan-1 C29 0.020 +5TA plan-1 C30 0.020 +5TA plan-1 H10 0.020 +5TA plan-1 H17 0.020 +5TA plan-1 H18 0.020 +5TA plan-1 H7 0.020 +5TA plan-1 O15 0.020 +5TA plan-2 C13 0.020 +5TA plan-2 C14 0.020 +5TA plan-2 C22 0.020 +5TA plan-2 C23 0.020 +5TA plan-2 C28 0.020 +5TA plan-2 C5 0.020 +5TA plan-2 C6 0.020 +5TA plan-2 H15 0.020 +5TA plan-2 H4 0.020 +5TA plan-2 H8 0.020 +5TA plan-2 H9 0.020 +5TA plan-2 N2 0.020 +5TA plan-3 C10 0.020 +5TA plan-3 C25 0.020 +5TA plan-3 C27 0.020 +5TA plan-3 C31 0.020 +5TA plan-3 C4 0.020 +5TA plan-3 C7 0.020 +5TA plan-3 CL1 0.020 +5TA plan-3 H11 0.020 +5TA plan-3 H14 0.020 +5TA plan-3 H16 0.020 +5TA plan-3 N12 0.020 +5TA plan-4 C1 0.020 +5TA plan-4 N2 0.020 +5TA plan-4 O11 0.020 +5TA plan-4 O3 0.020 +5TA plan-5 C1 0.020 +5TA plan-5 C6 0.020 +5TA plan-5 C9 0.020 +5TA plan-5 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5TA ring-1 C1 NO +5TA ring-1 C8 NO +5TA ring-1 C9 NO +5TA ring-1 N2 NO +5TA ring-1 O3 NO +5TA ring-2 C18 YES +5TA ring-2 C19 YES +5TA ring-2 C20 YES +5TA ring-2 C24 YES +5TA ring-2 C29 YES +5TA ring-2 C30 YES +5TA ring-3 C6 YES +5TA ring-3 C13 YES +5TA ring-3 C22 YES +5TA ring-3 C23 YES +5TA ring-3 C28 YES +5TA ring-3 C14 YES +5TA ring-4 C7 YES +5TA ring-4 C10 YES +5TA ring-4 C25 YES +5TA ring-4 C27 YES +5TA ring-4 N12 YES +5TA ring-4 C31 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5TA InChI InChI 1.03 InChI=1S/C24H20ClN3O3/c25-23-19(6-3-11-27-23)10-9-17-4-1-7-20(12-17)28-15-22(31-24(28)29)16-30-21-8-2-5-18(13-21)14-26/h1-8,11-13,22H,14-16,26H2/t22-/m0/s1 -5TA InChIKey InChI 1.03 DALBYXAUBIFWAM-QFIPXVFZSA-N -5TA SMILES_CANONICAL CACTVS 3.385 NCc1cccc(OC[C@@H]2CN(C(=O)O2)c3cccc(c3)C#Cc4cccnc4Cl)c1 -5TA SMILES CACTVS 3.385 NCc1cccc(OC[CH]2CN(C(=O)O2)c3cccc(c3)C#Cc4cccnc4Cl)c1 -5TA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 c1cc(cc(c1)OC[C@@H]2CN(C(=O)O2)c3cccc(c3)C#Cc4cccnc4Cl)CN -5TA SMILES "OpenEye OEToolkits" 2.0.4 c1cc(cc(c1)OCC2CN(C(=O)O2)c3cccc(c3)C#Cc4cccnc4Cl)CN +5TA InChI InChI 1.03 "InChI=1S/C24H20ClN3O3/c25-23-19(6-3-11-27-23)10-9-17-4-1-7-20(12-17)28-15-22(31-24(28)29)16-30-21-8-2-5-18(13-21)14-26/h1-8,11-13,22H,14-16,26H2/t22-/m0/s1" +5TA InChIKey InChI 1.03 DALBYXAUBIFWAM-QFIPXVFZSA-N +5TA SMILES_CANONICAL CACTVS 3.385 "NCc1cccc(OC[C@@H]2CN(C(=O)O2)c3cccc(c3)C#Cc4cccnc4Cl)c1" +5TA SMILES CACTVS 3.385 "NCc1cccc(OC[CH]2CN(C(=O)O2)c3cccc(c3)C#Cc4cccnc4Cl)c1" +5TA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)OC[C@@H]2CN(C(=O)O2)c3cccc(c3)C#Cc4cccnc4Cl)CN" +5TA SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)OCC2CN(C(=O)O2)c3cccc(c3)C#Cc4cccnc4Cl)CN" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5TA acedrg 243 "dictionary generator" -5TA acedrg_database 11 "data source" -5TA rdkit 2017.03.2 "Chemoinformatics tool" -5TA refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5TA acedrg 326 "dictionary generator" +5TA acedrg_database 12 "data source" +5TA rdkit 2023.03.3 "Chemoinformatics tool" +5TA servalcat 0.4.120 'optimization tool' diff --git a/5/5TC.cif b/5/5TC.cif index eb3fd4d78..47c9252c1 100644 --- a/5/5TC.cif +++ b/5/5TC.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,164 +7,237 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5TC 5TC 3-[1-(4-cyanophenyl)piperidin-4-yl]-~{N}-[(4-piperidin-1-ylphenyl)methyl]propanamide NON-POLYMER 66 32 . -# +5TC 5TC "3-[1-(4-cyanophenyl)piperidin-4-yl]-~{N}-[(4-piperidin-1-ylphenyl)methyl]propanamide" NON-POLYMER 66 32 . + data_comp_5TC -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5TC N N NR6 0 27.463 -6.249 -4.415 -5TC O O O 0 27.095 -11.951 -7.320 -5TC C C CH2 0 26.783 -5.013 -4.884 -5TC C12 C C 0 27.152 -12.658 -6.315 -5TC N1 N NH1 0 26.336 -12.503 -5.272 -5TC C11 C CH2 0 25.312 -11.463 -5.206 -5TC C8 C CR6 0 25.881 -10.081 -4.996 -5TC C7 C CR16 0 26.279 -9.663 -3.731 -5TC C6 C CR16 0 26.802 -8.398 -3.532 -5TC C9 C CR16 0 26.019 -9.201 -6.063 -5TC C10 C CR16 0 26.541 -7.933 -5.878 -5TC C5 C CR6 0 26.941 -7.512 -4.606 -5TC C4 C CH2 0 28.757 -6.005 -3.726 -5TC C3 C CH2 0 29.451 -4.756 -4.235 -5TC C2 C CH2 0 28.612 -3.504 -4.023 -5TC C1 C CH2 0 27.121 -3.809 -4.026 -5TC C13 C CH2 0 28.183 -13.764 -6.209 -5TC C14 C CH2 0 27.643 -15.126 -6.685 -5TC C15 C CH1 0 28.613 -16.307 -6.644 -5TC C19 C CH2 0 29.086 -16.637 -5.231 -5TC C18 C CH2 0 29.988 -17.856 -5.218 -5TC N2 N NR6 0 31.142 -17.667 -6.136 -5TC C17 C CH2 0 30.738 -17.324 -7.526 -5TC C16 C CH2 0 29.834 -16.107 -7.538 -5TC C20 C CR6 0 32.460 -17.800 -5.740 -5TC C25 C CR16 0 33.308 -18.736 -6.369 -5TC C24 C CR16 0 34.625 -18.865 -5.970 -5TC C23 C CR6 0 35.130 -18.070 -4.940 -5TC C26 C CSP 0 36.504 -18.208 -4.529 -5TC N3 N NSP 0 37.593 -18.367 -4.201 -5TC C22 C CR16 0 34.302 -17.139 -4.311 -5TC C21 C CR16 0 32.983 -17.002 -4.702 -5TC H1 H H 0 27.047 -4.836 -5.812 -5TC H2 H H 0 25.813 -5.159 -4.869 -5TC H3 H H 0 26.409 -13.051 -4.595 -5TC H4 H H 0 24.700 -11.670 -4.469 -5TC H5 H H 0 24.793 -11.474 -6.037 -5TC H6 H H 0 26.192 -10.248 -2.997 -5TC H7 H H 0 27.065 -8.132 -2.676 -5TC H8 H H 0 25.754 -9.470 -6.927 -5TC H9 H H 0 26.627 -7.354 -6.606 -5TC H10 H H 0 29.343 -6.780 -3.864 -5TC H11 H H 0 28.595 -5.917 -2.762 -5TC H12 H H 0 29.641 -4.862 -5.194 -5TC H13 H H 0 30.310 -4.654 -3.769 -5TC H14 H H 0 28.812 -2.857 -4.733 -5TC H15 H H 0 28.857 -3.092 -3.167 -5TC H16 H H 0 26.821 -3.974 -3.104 -5TC H17 H H 0 26.631 -3.026 -4.365 -5TC H18 H H 0 28.475 -13.841 -5.278 -5TC H19 H H 0 28.960 -13.520 -6.753 -5TC H20 H H 0 27.329 -15.024 -7.609 -5TC H21 H H 0 26.863 -15.354 -6.135 -5TC H22 H H 0 28.130 -17.091 -6.981 -5TC H23 H H 0 29.571 -15.871 -4.867 -5TC H24 H H 0 28.308 -16.798 -4.663 -5TC H25 H H 0 29.476 -18.644 -5.498 -5TC H26 H H 0 30.316 -18.010 -4.306 -5TC H27 H H 0 30.266 -18.087 -7.924 -5TC H28 H H 0 31.538 -17.143 -8.064 -5TC H29 H H 0 30.336 -15.329 -7.229 -5TC H30 H H 0 29.536 -15.930 -8.451 -5TC H31 H H 0 32.973 -19.275 -7.063 -5TC H32 H H 0 35.178 -19.494 -6.399 -5TC H33 H H 0 34.636 -16.600 -3.616 -5TC H34 H H 0 32.430 -16.374 -4.274 +5TC N N1 N NH0 0 -5.381 0.364 0.679 +5TC O O1 O O 0 -0.906 -4.185 -0.758 +5TC C C1 C CH2 0 -5.499 0.227 2.164 +5TC C12 C2 C C 0 -0.553 -3.578 -1.779 +5TC N1 N2 N NH1 0 -1.387 -3.303 -2.788 +5TC C11 C3 C CH2 0 -2.831 -3.514 -2.751 +5TC C8 C4 C CR6 0 -3.510 -2.506 -1.853 +5TC C7 C5 C CR16 0 -4.044 -2.872 -0.629 +5TC C6 C6 C CR16 0 -4.658 -1.942 0.190 +5TC C9 C7 C CR16 0 -3.594 -1.175 -2.223 +5TC C10 C8 C CR16 0 -4.210 -0.242 -1.409 +5TC C5 C9 C CR6 0 -4.738 -0.580 -0.150 +5TC C4 C10 C CH2 0 -6.108 1.586 0.217 +5TC C3 C11 C CH2 0 -5.564 2.881 0.832 +5TC C2 C12 C CH2 0 -4.686 2.632 2.053 +5TC C1 C13 C CH2 0 -5.249 1.525 2.938 +5TC C13 C14 C CH2 0 0.864 -3.056 -1.873 +5TC C14 C15 C CH2 0 1.003 -1.675 -1.223 +5TC C15 C16 C CH1 0 2.407 -1.025 -1.253 +5TC C19 C17 C CH2 0 3.340 -1.518 -0.138 +5TC C18 C18 C CH2 0 4.728 -0.890 -0.226 +5TC N2 N3 N NH0 0 4.674 0.601 -0.222 +5TC C17 C19 C CH2 0 3.746 1.147 -1.256 +5TC C16 C20 C CH2 0 2.361 0.509 -1.205 +5TC C20 C21 C CR6 0 5.555 1.397 0.537 +5TC C25 C22 C CR16 0 6.082 2.607 0.040 +5TC C24 C23 C CR16 0 6.929 3.398 0.785 +5TC C23 C24 C CR6 0 7.253 3.042 2.087 +5TC C26 C25 C CSP 0 8.129 3.873 2.872 +5TC N3 N4 N NSP 0 8.826 4.533 3.492 +5TC C22 C26 C CR16 0 6.724 1.875 2.623 +5TC C21 C27 C CR16 0 5.880 1.085 1.872 +5TC H1 H1 H H 0 -4.858 -0.442 2.481 +5TC H2 H2 H H 0 -6.398 -0.102 2.382 +5TC H3 H3 H H 0 -1.067 -2.974 -3.549 +5TC H4 H4 H H 0 -3.017 -4.423 -2.431 +5TC H5 H5 H H 0 -3.192 -3.432 -3.660 +5TC H6 H6 H H 0 -3.998 -3.773 -0.352 +5TC H7 H7 H H 0 -5.010 -2.236 1.009 +5TC H8 H8 H H 0 -3.231 -0.899 -3.050 +5TC H9 H9 H H 0 -4.233 0.651 -1.695 +5TC H10 H10 H H 0 -6.056 1.656 -0.758 +5TC H11 H11 H H 0 -7.059 1.501 0.448 +5TC H12 H12 H H 0 -5.044 3.363 0.154 +5TC H13 H13 H H 0 -6.318 3.454 1.089 +5TC H14 H14 H H 0 -4.615 3.457 2.575 +5TC H15 H15 H H 0 -3.784 2.387 1.760 +5TC H16 H16 H H 0 -4.619 1.345 3.668 +5TC H17 H17 H H 0 -6.091 1.828 3.341 +5TC H18 H18 H H 0 1.471 -3.687 -1.426 +5TC H19 H19 H H 0 1.131 -2.998 -2.819 +5TC H20 H20 H H 0 0.373 -1.073 -1.674 +5TC H21 H21 H H 0 0.713 -1.749 -0.288 +5TC H22 H22 H H 0 2.821 -1.274 -2.113 +5TC H23 H23 H H 0 3.426 -2.491 -0.200 +5TC H24 H24 H H 0 2.945 -1.307 0.734 +5TC H25 H25 H H 0 5.270 -1.211 0.531 +5TC H26 H26 H H 0 5.169 -1.195 -1.054 +5TC H27 H27 H H 0 3.644 2.118 -1.127 +5TC H28 H28 H H 0 4.136 1.003 -2.151 +5TC H29 H29 H H 0 1.835 0.834 -1.964 +5TC H30 H30 H H 0 1.906 0.794 -0.385 +5TC H31 H31 H H 0 5.893 2.865 -0.844 +5TC H32 H32 H H 0 7.282 4.187 0.407 +5TC H33 H33 H H 0 6.934 1.621 3.508 +5TC H34 H34 H H 0 5.537 0.300 2.260 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5TC N N[6](C[6a]C[6a]2)(C[6]C[6]HH)2{1|C<4>,2|C<3>,6|H<1>} +5TC O O(CCN) +5TC C C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{1|C<4>,2|C<3>,4|H<1>} +5TC C12 C(CCHH)(NCH)(O) +5TC N1 N(CC[6a]HH)(CCO)(H) +5TC C11 C(C[6a]C[6a]2)(NCH)(H)2 +5TC C8 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +5TC C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +5TC C6 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,3|C<4>} +5TC C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +5TC C10 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,3|C<4>} +5TC C5 C[6a](C[6a]C[6a]H)2(N[6]C[6]2){1|C<3>,2|C<4>,6|H<1>} +5TC C4 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{1|C<4>,2|C<3>,4|H<1>} +5TC C3 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +5TC C2 C[6](C[6]C[6]HH)2(H)2{1|N<3>,4|H<1>} +5TC C1 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +5TC C13 C(CC[6]HH)(CNO)(H)2 +5TC C14 C(C[6]C[6]2H)(CCHH)(H)2 +5TC C15 C[6](C[6]C[6]HH)2(CCHH)(H){1|N<3>,4|H<1>} +5TC C19 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +5TC C18 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{2|C<3>,2|C<4>,3|H<1>} +5TC N2 N[6](C[6a]C[6a]2)(C[6]C[6]HH)2{1|C<4>,2|C<3>,6|H<1>} +5TC C17 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{2|C<3>,2|C<4>,3|H<1>} +5TC C16 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +5TC C20 C[6a](C[6a]C[6a]H)2(N[6]C[6]2){1|C<3>,2|C<4>,6|H<1>} +5TC C25 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +5TC C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +5TC C23 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +5TC C26 C(C[6a]C[6a]2)(N) +5TC N3 N(CC[6a]) +5TC C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +5TC C21 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +5TC H1 H(C[6]C[6]N[6]H) +5TC H2 H(C[6]C[6]N[6]H) +5TC H3 H(NCC) +5TC H4 H(CC[6a]HN) +5TC H5 H(CC[6a]HN) +5TC H6 H(C[6a]C[6a]2) +5TC H7 H(C[6a]C[6a]2) +5TC H8 H(C[6a]C[6a]2) +5TC H9 H(C[6a]C[6a]2) +5TC H10 H(C[6]C[6]N[6]H) +5TC H11 H(C[6]C[6]N[6]H) +5TC H12 H(C[6]C[6]2H) +5TC H13 H(C[6]C[6]2H) +5TC H14 H(C[6]C[6]2H) +5TC H15 H(C[6]C[6]2H) +5TC H16 H(C[6]C[6]2H) +5TC H17 H(C[6]C[6]2H) +5TC H18 H(CCCH) +5TC H19 H(CCCH) +5TC H20 H(CC[6]CH) +5TC H21 H(CC[6]CH) +5TC H22 H(C[6]C[6]2C) +5TC H23 H(C[6]C[6]2H) +5TC H24 H(C[6]C[6]2H) +5TC H25 H(C[6]C[6]N[6]H) +5TC H26 H(C[6]C[6]N[6]H) +5TC H27 H(C[6]C[6]N[6]H) +5TC H28 H(C[6]C[6]N[6]H) +5TC H29 H(C[6]C[6]2H) +5TC H30 H(C[6]C[6]2H) +5TC H31 H(C[6a]C[6a]2) +5TC H32 H(C[6a]C[6a]2) +5TC H33 H(C[6a]C[6a]2) +5TC H34 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5TC O C12 DOUBLE n 1.229 0.0102 1.229 0.0102 -5TC C17 C16 SINGLE n 1.512 0.0167 1.512 0.0167 -5TC C15 C16 SINGLE n 1.524 0.0100 1.524 0.0100 -5TC N2 C17 SINGLE n 1.475 0.0200 1.475 0.0200 -5TC C14 C15 SINGLE n 1.525 0.0100 1.525 0.0100 -5TC C13 C14 SINGLE n 1.539 0.0107 1.539 0.0107 -5TC C12 C13 SINGLE n 1.514 0.0100 1.514 0.0100 -5TC C12 N1 SINGLE n 1.329 0.0100 1.329 0.0100 -5TC C15 C19 SINGLE n 1.524 0.0100 1.524 0.0100 -5TC C25 C24 DOUBLE y 1.379 0.0100 1.379 0.0100 -5TC C20 C25 SINGLE y 1.407 0.0100 1.407 0.0100 -5TC N1 C11 SINGLE n 1.455 0.0186 1.455 0.0186 -5TC C11 C8 SINGLE n 1.508 0.0100 1.508 0.0100 -5TC C24 C23 SINGLE y 1.392 0.0100 1.392 0.0100 -5TC C8 C9 SINGLE y 1.386 0.0100 1.386 0.0100 -5TC C9 C10 DOUBLE y 1.380 0.0100 1.380 0.0100 -5TC N2 C20 SINGLE n 1.379 0.0200 1.379 0.0200 -5TC C18 N2 SINGLE n 1.475 0.0200 1.475 0.0200 -5TC C8 C7 DOUBLE y 1.386 0.0100 1.386 0.0100 -5TC C10 C5 SINGLE y 1.396 0.0100 1.396 0.0100 -5TC C20 C21 DOUBLE y 1.407 0.0100 1.407 0.0100 -5TC C19 C18 SINGLE n 1.512 0.0167 1.512 0.0167 -5TC N C SINGLE n 1.475 0.0200 1.475 0.0200 -5TC C C1 SINGLE n 1.513 0.0146 1.513 0.0146 -5TC C7 C6 SINGLE y 1.380 0.0100 1.380 0.0100 -5TC N C5 SINGLE n 1.379 0.0200 1.379 0.0200 -5TC C6 C5 DOUBLE y 1.396 0.0100 1.396 0.0100 -5TC C23 C26 SINGLE n 1.441 0.0112 1.441 0.0112 -5TC C23 C22 DOUBLE y 1.392 0.0100 1.392 0.0100 -5TC C3 C2 SINGLE n 1.519 0.0104 1.519 0.0104 -5TC C4 C3 SINGLE n 1.513 0.0146 1.513 0.0146 -5TC C26 N3 TRIPLE n 1.149 0.0200 1.149 0.0200 -5TC C2 C1 SINGLE n 1.519 0.0104 1.519 0.0104 -5TC N C4 SINGLE n 1.475 0.0200 1.475 0.0200 -5TC C22 C21 SINGLE y 1.379 0.0100 1.379 0.0100 -5TC C H1 SINGLE n 1.089 0.0100 0.981 0.0123 -5TC C H2 SINGLE n 1.089 0.0100 0.981 0.0123 -5TC N1 H3 SINGLE n 1.016 0.0100 0.873 0.0200 -5TC C11 H4 SINGLE n 1.089 0.0100 0.980 0.0169 -5TC C11 H5 SINGLE n 1.089 0.0100 0.980 0.0169 -5TC C7 H6 SINGLE n 1.082 0.0130 0.943 0.0173 -5TC C6 H7 SINGLE n 1.082 0.0130 0.934 0.0100 -5TC C9 H8 SINGLE n 1.082 0.0130 0.943 0.0173 -5TC C10 H9 SINGLE n 1.082 0.0130 0.934 0.0100 -5TC C4 H10 SINGLE n 1.089 0.0100 0.981 0.0123 -5TC C4 H11 SINGLE n 1.089 0.0100 0.981 0.0123 -5TC C3 H12 SINGLE n 1.089 0.0100 0.983 0.0130 -5TC C3 H13 SINGLE n 1.089 0.0100 0.983 0.0130 -5TC C2 H14 SINGLE n 1.089 0.0100 0.981 0.0121 -5TC C2 H15 SINGLE n 1.089 0.0100 0.981 0.0121 -5TC C1 H16 SINGLE n 1.089 0.0100 0.983 0.0130 -5TC C1 H17 SINGLE n 1.089 0.0100 0.983 0.0130 -5TC C13 H18 SINGLE n 1.089 0.0100 0.980 0.0155 -5TC C13 H19 SINGLE n 1.089 0.0100 0.980 0.0155 -5TC C14 H20 SINGLE n 1.089 0.0100 0.981 0.0200 -5TC C14 H21 SINGLE n 1.089 0.0100 0.981 0.0200 -5TC C15 H22 SINGLE n 1.089 0.0100 0.981 0.0100 -5TC C19 H23 SINGLE n 1.089 0.0100 0.977 0.0102 -5TC C19 H24 SINGLE n 1.089 0.0100 0.977 0.0102 -5TC C18 H25 SINGLE n 1.089 0.0100 0.981 0.0110 -5TC C18 H26 SINGLE n 1.089 0.0100 0.981 0.0110 -5TC C17 H27 SINGLE n 1.089 0.0100 0.981 0.0110 -5TC C17 H28 SINGLE n 1.089 0.0100 0.981 0.0110 -5TC C16 H29 SINGLE n 1.089 0.0100 0.977 0.0102 -5TC C16 H30 SINGLE n 1.089 0.0100 0.977 0.0102 -5TC C25 H31 SINGLE n 1.082 0.0130 0.940 0.0118 -5TC C24 H32 SINGLE n 1.082 0.0130 0.941 0.0168 -5TC C22 H33 SINGLE n 1.082 0.0130 0.941 0.0168 -5TC C21 H34 SINGLE n 1.082 0.0130 0.940 0.0118 +5TC O C12 DOUBLE n 1.234 0.0183 1.234 0.0183 +5TC C17 C16 SINGLE n 1.520 0.0100 1.520 0.0100 +5TC C15 C16 SINGLE n 1.527 0.0100 1.527 0.0100 +5TC N2 C17 SINGLE n 1.466 0.0130 1.466 0.0130 +5TC C14 C15 SINGLE n 1.522 0.0166 1.522 0.0166 +5TC C13 C14 SINGLE n 1.521 0.0188 1.521 0.0188 +5TC C12 C13 SINGLE n 1.510 0.0100 1.510 0.0100 +5TC C12 N1 SINGLE n 1.330 0.0100 1.330 0.0100 +5TC C15 C19 SINGLE n 1.527 0.0100 1.527 0.0100 +5TC C25 C24 DOUBLE y 1.378 0.0130 1.378 0.0130 +5TC C20 C25 SINGLE y 1.397 0.0117 1.397 0.0117 +5TC N1 C11 SINGLE n 1.457 0.0115 1.457 0.0115 +5TC C11 C8 SINGLE n 1.509 0.0100 1.509 0.0100 +5TC C24 C23 SINGLE y 1.392 0.0100 1.392 0.0100 +5TC C8 C9 SINGLE y 1.387 0.0100 1.387 0.0100 +5TC C9 C10 DOUBLE y 1.383 0.0100 1.383 0.0100 +5TC N2 C20 SINGLE n 1.385 0.0115 1.385 0.0115 +5TC C18 N2 SINGLE n 1.466 0.0130 1.466 0.0130 +5TC C8 C7 DOUBLE y 1.387 0.0100 1.387 0.0100 +5TC C10 C5 SINGLE y 1.397 0.0100 1.397 0.0100 +5TC C20 C21 DOUBLE y 1.397 0.0117 1.397 0.0117 +5TC C19 C18 SINGLE n 1.520 0.0100 1.520 0.0100 +5TC N C SINGLE n 1.463 0.0151 1.463 0.0151 +5TC C C1 SINGLE n 1.513 0.0176 1.513 0.0176 +5TC C7 C6 SINGLE y 1.383 0.0100 1.383 0.0100 +5TC N C5 SINGLE n 1.385 0.0115 1.385 0.0115 +5TC C6 C5 DOUBLE y 1.397 0.0100 1.397 0.0100 +5TC C23 C26 SINGLE n 1.440 0.0107 1.440 0.0107 +5TC C23 C22 DOUBLE y 1.392 0.0100 1.392 0.0100 +5TC C3 C2 SINGLE n 1.518 0.0113 1.518 0.0113 +5TC C4 C3 SINGLE n 1.513 0.0176 1.513 0.0176 +5TC C26 N3 TRIPLE n 1.143 0.0104 1.143 0.0104 +5TC C2 C1 SINGLE n 1.518 0.0113 1.518 0.0113 +5TC N C4 SINGLE n 1.463 0.0151 1.463 0.0151 +5TC C22 C21 SINGLE y 1.378 0.0130 1.378 0.0130 +5TC C H1 SINGLE n 1.092 0.0100 0.981 0.0132 +5TC C H2 SINGLE n 1.092 0.0100 0.981 0.0132 +5TC N1 H3 SINGLE n 1.013 0.0120 0.885 0.0200 +5TC C11 H4 SINGLE n 1.092 0.0100 0.981 0.0141 +5TC C11 H5 SINGLE n 1.092 0.0100 0.981 0.0141 +5TC C7 H6 SINGLE n 1.085 0.0150 0.944 0.0143 +5TC C6 H7 SINGLE n 1.085 0.0150 0.940 0.0156 +5TC C9 H8 SINGLE n 1.085 0.0150 0.944 0.0143 +5TC C10 H9 SINGLE n 1.085 0.0150 0.940 0.0156 +5TC C4 H10 SINGLE n 1.092 0.0100 0.981 0.0132 +5TC C4 H11 SINGLE n 1.092 0.0100 0.981 0.0132 +5TC C3 H12 SINGLE n 1.092 0.0100 0.981 0.0137 +5TC C3 H13 SINGLE n 1.092 0.0100 0.981 0.0137 +5TC C2 H14 SINGLE n 1.092 0.0100 0.979 0.0131 +5TC C2 H15 SINGLE n 1.092 0.0100 0.979 0.0131 +5TC C1 H16 SINGLE n 1.092 0.0100 0.981 0.0137 +5TC C1 H17 SINGLE n 1.092 0.0100 0.981 0.0137 +5TC C13 H18 SINGLE n 1.092 0.0100 0.984 0.0100 +5TC C13 H19 SINGLE n 1.092 0.0100 0.984 0.0100 +5TC C14 H20 SINGLE n 1.092 0.0100 0.981 0.0145 +5TC C14 H21 SINGLE n 1.092 0.0100 0.981 0.0145 +5TC C15 H22 SINGLE n 1.092 0.0100 0.986 0.0100 +5TC C19 H23 SINGLE n 1.092 0.0100 0.979 0.0100 +5TC C19 H24 SINGLE n 1.092 0.0100 0.979 0.0100 +5TC C18 H25 SINGLE n 1.092 0.0100 0.986 0.0112 +5TC C18 H26 SINGLE n 1.092 0.0100 0.986 0.0112 +5TC C17 H27 SINGLE n 1.092 0.0100 0.986 0.0112 +5TC C17 H28 SINGLE n 1.092 0.0100 0.986 0.0112 +5TC C16 H29 SINGLE n 1.092 0.0100 0.979 0.0100 +5TC C16 H30 SINGLE n 1.092 0.0100 0.979 0.0100 +5TC C25 H31 SINGLE n 1.085 0.0150 0.941 0.0153 +5TC C24 H32 SINGLE n 1.085 0.0150 0.944 0.0152 +5TC C22 H33 SINGLE n 1.085 0.0150 0.944 0.0152 +5TC C21 H34 SINGLE n 1.085 0.0150 0.941 0.0153 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -173,133 +245,134 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5TC C N C5 123.474 1.63 -5TC C N C4 113.053 1.54 -5TC C5 N C4 123.474 1.63 -5TC N C C1 111.556 1.81 -5TC N C H1 109.189 1.50 -5TC N C H2 109.189 1.50 -5TC C1 C H1 109.573 1.50 -5TC C1 C H2 109.573 1.50 -5TC H1 C H2 108.202 1.50 -5TC O C12 C13 121.248 1.50 -5TC O C12 N1 122.609 1.50 -5TC C13 C12 N1 116.143 1.50 -5TC C12 N1 C11 122.517 1.50 -5TC C12 N1 H3 118.873 1.94 -5TC C11 N1 H3 118.610 1.50 -5TC N1 C11 C8 113.142 1.52 -5TC N1 C11 H4 108.921 1.50 -5TC N1 C11 H5 108.921 1.50 -5TC C8 C11 H4 109.073 1.50 -5TC C8 C11 H5 109.073 1.50 -5TC H4 C11 H5 107.860 1.50 -5TC C11 C8 C9 120.767 1.50 -5TC C11 C8 C7 120.767 1.50 -5TC C9 C8 C7 118.465 1.50 -5TC C8 C7 C6 120.813 1.50 -5TC C8 C7 H6 119.779 1.50 -5TC C6 C7 H6 119.409 1.50 -5TC C7 C6 C5 120.463 1.50 -5TC C7 C6 H7 119.862 1.50 -5TC C5 C6 H7 119.675 1.50 -5TC C8 C9 C10 120.813 1.50 -5TC C8 C9 H8 119.779 1.50 -5TC C10 C9 H8 119.409 1.50 -5TC C9 C10 C5 120.463 1.50 -5TC C9 C10 H9 119.862 1.50 -5TC C5 C10 H9 119.675 1.50 -5TC C10 C5 N 120.508 1.52 -5TC C10 C5 C6 118.984 1.78 -5TC N C5 C6 120.508 1.52 -5TC C3 C4 N 111.556 1.81 -5TC C3 C4 H10 109.573 1.50 -5TC C3 C4 H11 109.573 1.50 -5TC N C4 H10 109.189 1.50 -5TC N C4 H11 109.189 1.50 -5TC H10 C4 H11 108.202 1.50 -5TC C2 C3 C4 111.312 1.50 -5TC C2 C3 H12 109.453 1.50 -5TC C2 C3 H13 109.453 1.50 -5TC C4 C3 H12 109.299 1.50 -5TC C4 C3 H13 109.299 1.50 -5TC H12 C3 H13 108.022 1.50 -5TC C3 C2 C1 110.168 1.50 -5TC C3 C2 H14 109.613 1.50 -5TC C3 C2 H15 109.613 1.50 -5TC C1 C2 H14 109.613 1.50 -5TC C1 C2 H15 109.613 1.50 -5TC H14 C2 H15 108.036 1.50 -5TC C C1 C2 111.312 1.50 -5TC C C1 H16 109.299 1.50 -5TC C C1 H17 109.299 1.50 -5TC C2 C1 H16 109.453 1.50 -5TC C2 C1 H17 109.453 1.50 -5TC H16 C1 H17 108.022 1.50 -5TC C14 C13 C12 112.952 2.17 -5TC C14 C13 H18 108.830 1.50 -5TC C14 C13 H19 108.830 1.50 -5TC C12 C13 H18 108.929 1.50 -5TC C12 C13 H19 108.929 1.50 -5TC H18 C13 H19 108.159 1.50 -5TC C15 C14 C13 114.301 2.00 -5TC C15 C14 H20 108.473 1.50 -5TC C15 C14 H21 108.473 1.50 -5TC C13 C14 H20 108.514 1.50 -5TC C13 C14 H21 108.514 1.50 -5TC H20 C14 H21 107.696 1.50 -5TC C16 C15 C14 112.003 1.50 -5TC C16 C15 C19 109.024 1.50 -5TC C16 C15 H22 107.879 1.50 -5TC C14 C15 C19 112.003 1.50 -5TC C14 C15 H22 107.857 1.50 -5TC C19 C15 H22 107.879 1.50 -5TC C15 C19 C18 111.945 1.50 -5TC C15 C19 H23 109.093 1.50 -5TC C15 C19 H24 109.093 1.50 -5TC C18 C19 H23 109.561 1.50 -5TC C18 C19 H24 109.561 1.50 -5TC H23 C19 H24 107.890 1.50 -5TC N2 C18 C19 110.478 1.50 -5TC N2 C18 H25 109.189 1.50 -5TC N2 C18 H26 109.189 1.50 -5TC C19 C18 H25 109.381 1.50 -5TC C19 C18 H26 109.381 1.50 -5TC H25 C18 H26 108.202 1.50 -5TC C17 N2 C20 123.474 1.63 -5TC C17 N2 C18 113.053 1.54 -5TC C20 N2 C18 123.474 1.63 -5TC C16 C17 N2 110.478 1.50 -5TC C16 C17 H27 109.381 1.50 -5TC C16 C17 H28 109.381 1.50 -5TC N2 C17 H27 109.189 1.50 -5TC N2 C17 H28 109.189 1.50 -5TC H27 C17 H28 108.202 1.50 -5TC C17 C16 C15 111.945 1.50 -5TC C17 C16 H29 109.561 1.50 -5TC C17 C16 H30 109.561 1.50 -5TC C15 C16 H29 109.093 1.50 -5TC C15 C16 H30 109.093 1.50 -5TC H29 C16 H30 107.890 1.50 -5TC C25 C20 N2 120.556 1.52 -5TC C25 C20 C21 118.888 1.78 -5TC N2 C20 C21 120.556 1.52 -5TC C24 C25 C20 120.367 1.50 -5TC C24 C25 H31 119.910 1.50 -5TC C20 C25 H31 119.723 1.50 -5TC C25 C24 C23 120.231 1.50 -5TC C25 C24 H32 119.423 1.50 -5TC C23 C24 H32 120.346 1.50 -5TC C24 C23 C26 120.042 1.50 -5TC C24 C23 C22 119.916 1.50 -5TC C26 C23 C22 120.042 1.50 -5TC C23 C26 N3 177.968 1.50 -5TC C23 C22 C21 120.231 1.50 -5TC C23 C22 H33 120.346 1.50 -5TC C21 C22 H33 119.423 1.50 -5TC C20 C21 C22 120.367 1.50 -5TC C20 C21 H34 119.723 1.50 -5TC C22 C21 H34 119.910 1.50 +5TC C N C5 122.685 3.00 +5TC C N C4 114.630 2.38 +5TC C5 N C4 122.685 3.00 +5TC N C C1 110.782 2.63 +5TC N C H1 109.518 1.50 +5TC N C H2 109.518 1.50 +5TC C1 C H1 109.551 1.50 +5TC C1 C H2 109.551 1.50 +5TC H1 C H2 108.210 1.50 +5TC O C12 C13 121.260 2.07 +5TC O C12 N1 122.563 1.50 +5TC C13 C12 N1 116.177 2.17 +5TC C12 N1 C11 122.965 2.13 +5TC C12 N1 H3 118.443 2.87 +5TC C11 N1 H3 118.591 3.00 +5TC N1 C11 C8 113.098 2.90 +5TC N1 C11 H4 108.941 1.50 +5TC N1 C11 H5 108.941 1.50 +5TC C8 C11 H4 109.042 1.50 +5TC C8 C11 H5 109.042 1.50 +5TC H4 C11 H5 107.905 1.50 +5TC C11 C8 C9 120.732 1.67 +5TC C11 C8 C7 120.732 1.67 +5TC C9 C8 C7 118.535 1.50 +5TC C8 C7 C6 120.849 1.50 +5TC C8 C7 H6 119.671 1.50 +5TC C6 C7 H6 119.480 1.50 +5TC C7 C6 C5 120.298 2.21 +5TC C7 C6 H7 119.930 1.50 +5TC C5 C6 H7 119.771 1.50 +5TC C8 C9 C10 120.849 1.50 +5TC C8 C9 H8 119.671 1.50 +5TC C10 C9 H8 119.480 1.50 +5TC C9 C10 C5 120.298 2.21 +5TC C9 C10 H9 119.930 1.50 +5TC C5 C10 H9 119.771 1.50 +5TC C10 C5 N 120.415 1.83 +5TC C10 C5 C6 119.170 3.00 +5TC N C5 C6 120.415 1.83 +5TC C3 C4 N 110.782 2.63 +5TC C3 C4 H10 109.551 1.50 +5TC C3 C4 H11 109.551 1.50 +5TC N C4 H10 109.518 1.50 +5TC N C4 H11 109.518 1.50 +5TC H10 C4 H11 108.210 1.50 +5TC C2 C3 C4 111.192 1.50 +5TC C2 C3 H12 109.441 1.50 +5TC C2 C3 H13 109.441 1.50 +5TC C4 C3 H12 109.325 1.50 +5TC C4 C3 H13 109.325 1.50 +5TC H12 C3 H13 107.996 1.76 +5TC C3 C2 C1 110.188 1.50 +5TC C3 C2 H14 109.593 1.50 +5TC C3 C2 H15 109.593 1.50 +5TC C1 C2 H14 109.593 1.50 +5TC C1 C2 H15 109.593 1.50 +5TC H14 C2 H15 108.037 1.50 +5TC C C1 C2 111.192 1.50 +5TC C C1 H16 109.325 1.50 +5TC C C1 H17 109.325 1.50 +5TC C2 C1 H16 109.441 1.50 +5TC C2 C1 H17 109.441 1.50 +5TC H16 C1 H17 107.996 1.76 +5TC C14 C13 C12 111.481 2.29 +5TC C14 C13 H18 108.892 1.50 +5TC C14 C13 H19 108.892 1.50 +5TC C12 C13 H18 108.979 1.50 +5TC C12 C13 H19 108.979 1.50 +5TC H18 C13 H19 107.693 1.50 +5TC C15 C14 C13 114.285 3.00 +5TC C15 C14 H20 108.442 1.50 +5TC C15 C14 H21 108.442 1.50 +5TC C13 C14 H20 108.419 1.50 +5TC C13 C14 H21 108.419 1.50 +5TC H20 C14 H21 107.697 1.50 +5TC C16 C15 C14 112.099 1.89 +5TC C16 C15 C19 108.885 1.50 +5TC C16 C15 H22 107.840 1.50 +5TC C14 C15 C19 112.099 1.89 +5TC C14 C15 H22 107.708 1.50 +5TC C19 C15 H22 107.840 1.50 +5TC C15 C19 C18 112.013 1.50 +5TC C15 C19 H23 109.079 1.50 +5TC C15 C19 H24 109.079 1.50 +5TC C18 C19 H23 109.321 1.50 +5TC C18 C19 H24 109.321 1.50 +5TC H23 C19 H24 107.941 1.50 +5TC N2 C18 C19 110.495 1.50 +5TC N2 C18 H25 109.518 1.50 +5TC N2 C18 H26 109.518 1.50 +5TC C19 C18 H25 109.494 1.50 +5TC C19 C18 H26 109.494 1.50 +5TC H25 C18 H26 108.210 1.50 +5TC C17 N2 C20 122.685 3.00 +5TC C17 N2 C18 114.630 2.38 +5TC C20 N2 C18 122.685 3.00 +5TC C16 C17 N2 110.495 1.50 +5TC C16 C17 H27 109.494 1.50 +5TC C16 C17 H28 109.494 1.50 +5TC N2 C17 H27 109.518 1.50 +5TC N2 C17 H28 109.518 1.50 +5TC H27 C17 H28 108.210 1.50 +5TC C17 C16 C15 112.013 1.50 +5TC C17 C16 H29 109.321 1.50 +5TC C17 C16 H30 109.321 1.50 +5TC C15 C16 H29 109.079 1.50 +5TC C15 C16 H30 109.079 1.50 +5TC H29 C16 H30 107.941 1.50 +5TC C25 C20 N2 120.452 1.83 +5TC C25 C20 C21 119.095 3.00 +5TC N2 C20 C21 120.452 1.83 +5TC C24 C25 C20 120.224 2.21 +5TC C24 C25 H31 119.967 1.50 +5TC C20 C25 H31 119.809 1.50 +5TC C25 C24 C23 120.235 1.50 +5TC C25 C24 H32 119.535 1.50 +5TC C23 C24 H32 120.230 1.50 +5TC C24 C23 C26 120.007 1.50 +5TC C24 C23 C22 119.986 1.50 +5TC C26 C23 C22 120.013 1.50 +5TC C23 C26 N3 180.000 3.00 +5TC C23 C22 C21 120.235 1.50 +5TC C23 C22 H33 120.230 1.50 +5TC C21 C22 H33 119.535 1.50 +5TC C20 C21 C22 120.224 2.21 +5TC C20 C21 H34 119.809 1.50 +5TC C22 C21 H34 119.967 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -310,39 +383,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5TC sp2_sp2_9 C10 C5 N C 180.000 5.0 2 -5TC sp2_sp3_37 C N C4 C3 0.000 10.0 6 -5TC sp2_sp3_16 C5 N C C1 180.000 10.0 6 -5TC const_10 C9 C10 C5 N 180.000 10.0 2 -5TC sp3_sp3_55 C2 C3 C4 N 60.000 10.0 3 -5TC sp3_sp3_46 C1 C2 C3 C4 -60.000 10.0 3 -5TC sp3_sp3_37 C C1 C2 C3 60.000 10.0 3 -5TC sp3_sp3_73 C12 C13 C14 C15 180.000 10.0 3 -5TC sp3_sp3_65 C13 C14 C15 C16 -60.000 10.0 3 -5TC sp3_sp3_85 C14 C15 C19 C18 60.000 10.0 3 -5TC sp3_sp3_7 C14 C15 C16 C17 180.000 10.0 3 -5TC sp3_sp3_19 N2 C18 C19 C15 60.000 10.0 3 -5TC sp2_sp3_7 C17 N2 C18 C19 0.000 10.0 6 -5TC sp2_sp3_4 C20 N2 C17 C16 180.000 10.0 6 -5TC sp2_sp2_5 C25 C20 N2 C17 180.000 5.0 2 -5TC sp3_sp3_10 C15 C16 C17 N2 -60.000 10.0 3 -5TC const_23 N2 C20 C25 C24 180.000 10.0 2 -5TC const_45 C25 C20 C21 C22 0.000 10.0 2 -5TC const_25 C23 C24 C25 C20 0.000 10.0 2 -5TC const_31 C26 C23 C24 C25 180.000 10.0 2 -5TC other_tor_1 N3 C26 C23 C24 90.000 10.0 1 -5TC const_34 C21 C22 C23 C26 180.000 10.0 2 -5TC sp3_sp3_28 N C C1 C2 -60.000 10.0 3 -5TC const_37 C20 C21 C22 C23 0.000 10.0 2 -5TC sp2_sp3_20 O C12 C13 C14 120.000 10.0 6 -5TC sp2_sp2_3 O C12 N1 C11 0.000 5.0 2 -5TC sp2_sp3_26 C12 N1 C11 C8 120.000 10.0 6 -5TC sp2_sp3_32 C9 C8 C11 N1 -90.000 10.0 6 -5TC const_42 C6 C7 C8 C11 180.000 10.0 2 -5TC const_sp2_sp2_3 C11 C8 C9 C10 180.000 5.0 2 -5TC const_17 C5 C6 C7 C8 0.000 10.0 2 -5TC const_13 C10 C5 C6 C7 0.000 10.0 2 -5TC const_sp2_sp2_5 C5 C10 C9 C8 0.000 5.0 2 +5TC sp2_sp2_1 C10 C5 N C 180.000 5.0 2 +5TC sp2_sp3_1 C N C4 C3 0.000 20.0 6 +5TC sp2_sp3_2 C5 N C C1 180.000 20.0 6 +5TC const_0 C9 C10 C5 N 180.000 0.0 1 +5TC sp3_sp3_1 C2 C3 C4 N 60.000 10.0 3 +5TC sp3_sp3_2 C1 C2 C3 C4 -60.000 10.0 3 +5TC sp3_sp3_3 C C1 C2 C3 60.000 10.0 3 +5TC sp3_sp3_4 C12 C13 C14 C15 180.000 10.0 3 +5TC sp3_sp3_5 C13 C14 C15 C16 -60.000 10.0 3 +5TC sp3_sp3_6 C14 C15 C19 C18 60.000 10.0 3 +5TC sp3_sp3_7 C14 C15 C16 C17 180.000 10.0 3 +5TC sp3_sp3_8 N2 C18 C19 C15 60.000 10.0 3 +5TC sp2_sp3_3 C17 N2 C18 C19 0.000 20.0 6 +5TC sp2_sp3_4 C20 N2 C17 C16 180.000 20.0 6 +5TC sp2_sp2_2 C25 C20 N2 C17 180.000 5.0 2 +5TC sp3_sp3_9 C15 C16 C17 N2 -60.000 10.0 3 +5TC const_1 N2 C20 C25 C24 180.000 0.0 1 +5TC const_2 C25 C20 C21 C22 0.000 0.0 1 +5TC const_3 C23 C24 C25 C20 0.000 0.0 1 +5TC const_4 C26 C23 C24 C25 180.000 0.0 1 +5TC const_5 C21 C22 C23 C26 180.000 0.0 1 +5TC sp3_sp3_10 N C C1 C2 -60.000 10.0 3 +5TC const_6 C20 C21 C22 C23 0.000 0.0 1 +5TC sp2_sp3_5 O C12 C13 C14 120.000 20.0 6 +5TC sp2_sp2_3 O C12 N1 C11 0.000 5.0 2 +5TC sp2_sp3_6 C12 N1 C11 C8 120.000 20.0 6 +5TC sp2_sp3_7 C9 C8 C11 N1 -90.000 20.0 6 +5TC const_7 C6 C7 C8 C11 180.000 0.0 1 +5TC const_8 C11 C8 C9 C10 180.000 0.0 1 +5TC const_9 C5 C6 C7 C8 0.000 0.0 1 +5TC const_10 C10 C5 C6 C7 0.000 0.0 1 +5TC const_11 C5 C10 C9 C8 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -351,70 +424,103 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -5TC chir_1 C15 C16 C19 C14 both +5TC chir_1 C15 C16 C19 C14 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5TC plan-1 C10 0.020 -5TC plan-1 C11 0.020 -5TC plan-1 C5 0.020 -5TC plan-1 C6 0.020 -5TC plan-1 C7 0.020 -5TC plan-1 C8 0.020 -5TC plan-1 C9 0.020 -5TC plan-1 H6 0.020 -5TC plan-1 H7 0.020 -5TC plan-1 H8 0.020 -5TC plan-1 H9 0.020 -5TC plan-1 N 0.020 -5TC plan-2 C20 0.020 -5TC plan-2 C21 0.020 -5TC plan-2 C22 0.020 -5TC plan-2 C23 0.020 -5TC plan-2 C24 0.020 -5TC plan-2 C25 0.020 -5TC plan-2 C26 0.020 -5TC plan-2 H31 0.020 -5TC plan-2 H32 0.020 -5TC plan-2 H33 0.020 -5TC plan-2 H34 0.020 -5TC plan-2 N2 0.020 -5TC plan-3 C 0.020 -5TC plan-3 C4 0.020 -5TC plan-3 C5 0.020 -5TC plan-3 N 0.020 -5TC plan-4 C12 0.020 -5TC plan-4 C13 0.020 -5TC plan-4 N1 0.020 -5TC plan-4 O 0.020 -5TC plan-5 C11 0.020 -5TC plan-5 C12 0.020 -5TC plan-5 H3 0.020 -5TC plan-5 N1 0.020 -5TC plan-6 C17 0.020 -5TC plan-6 C18 0.020 -5TC plan-6 C20 0.020 -5TC plan-6 N2 0.020 +5TC plan-1 C10 0.020 +5TC plan-1 C11 0.020 +5TC plan-1 C5 0.020 +5TC plan-1 C6 0.020 +5TC plan-1 C7 0.020 +5TC plan-1 C8 0.020 +5TC plan-1 C9 0.020 +5TC plan-1 H6 0.020 +5TC plan-1 H7 0.020 +5TC plan-1 H8 0.020 +5TC plan-1 H9 0.020 +5TC plan-1 N 0.020 +5TC plan-2 C20 0.020 +5TC plan-2 C21 0.020 +5TC plan-2 C22 0.020 +5TC plan-2 C23 0.020 +5TC plan-2 C24 0.020 +5TC plan-2 C25 0.020 +5TC plan-2 C26 0.020 +5TC plan-2 H31 0.020 +5TC plan-2 H32 0.020 +5TC plan-2 H33 0.020 +5TC plan-2 H34 0.020 +5TC plan-2 N2 0.020 +5TC plan-3 C 0.020 +5TC plan-3 C4 0.020 +5TC plan-3 C5 0.020 +5TC plan-3 N 0.020 +5TC plan-4 C12 0.020 +5TC plan-4 C13 0.020 +5TC plan-4 N1 0.020 +5TC plan-4 O 0.020 +5TC plan-5 C11 0.020 +5TC plan-5 C12 0.020 +5TC plan-5 H3 0.020 +5TC plan-5 N1 0.020 +5TC plan-6 C17 0.020 +5TC plan-6 C18 0.020 +5TC plan-6 C20 0.020 +5TC plan-6 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5TC ring-1 N NO +5TC ring-1 C NO +5TC ring-1 C4 NO +5TC ring-1 C3 NO +5TC ring-1 C2 NO +5TC ring-1 C1 NO +5TC ring-2 C8 YES +5TC ring-2 C7 YES +5TC ring-2 C6 YES +5TC ring-2 C9 YES +5TC ring-2 C10 YES +5TC ring-2 C5 YES +5TC ring-3 C15 NO +5TC ring-3 C19 NO +5TC ring-3 C18 NO +5TC ring-3 N2 NO +5TC ring-3 C17 NO +5TC ring-3 C16 NO +5TC ring-4 C20 YES +5TC ring-4 C25 YES +5TC ring-4 C24 YES +5TC ring-4 C23 YES +5TC ring-4 C22 YES +5TC ring-4 C21 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5TC InChI InChI 1.03 InChI=1S/C27H34N4O/c28-20-23-4-9-26(10-5-23)31-18-14-22(15-19-31)8-13-27(32)29-21-24-6-11-25(12-7-24)30-16-2-1-3-17-30/h4-7,9-12,22H,1-3,8,13-19,21H2,(H,29,32) -5TC InChIKey InChI 1.03 JAVRLGIYSMGJKK-UHFFFAOYSA-N -5TC SMILES_CANONICAL CACTVS 3.385 O=C(CCC1CCN(CC1)c2ccc(cc2)C#N)NCc3ccc(cc3)N4CCCCC4 -5TC SMILES CACTVS 3.385 O=C(CCC1CCN(CC1)c2ccc(cc2)C#N)NCc3ccc(cc3)N4CCCCC4 -5TC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 c1cc(ccc1CNC(=O)CCC2CCN(CC2)c3ccc(cc3)C#N)N4CCCCC4 -5TC SMILES "OpenEye OEToolkits" 2.0.4 c1cc(ccc1CNC(=O)CCC2CCN(CC2)c3ccc(cc3)C#N)N4CCCCC4 +5TC InChI InChI 1.03 "InChI=1S/C27H34N4O/c28-20-23-4-9-26(10-5-23)31-18-14-22(15-19-31)8-13-27(32)29-21-24-6-11-25(12-7-24)30-16-2-1-3-17-30/h4-7,9-12,22H,1-3,8,13-19,21H2,(H,29,32)" +5TC InChIKey InChI 1.03 JAVRLGIYSMGJKK-UHFFFAOYSA-N +5TC SMILES_CANONICAL CACTVS 3.385 "O=C(CCC1CCN(CC1)c2ccc(cc2)C#N)NCc3ccc(cc3)N4CCCCC4" +5TC SMILES CACTVS 3.385 "O=C(CCC1CCN(CC1)c2ccc(cc2)C#N)NCc3ccc(cc3)N4CCCCC4" +5TC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1CNC(=O)CCC2CCN(CC2)c3ccc(cc3)C#N)N4CCCCC4" +5TC SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1CNC(=O)CCC2CCN(CC2)c3ccc(cc3)C#N)N4CCCCC4" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5TC acedrg 243 "dictionary generator" -5TC acedrg_database 11 "data source" -5TC rdkit 2017.03.2 "Chemoinformatics tool" -5TC refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5TC acedrg 326 "dictionary generator" +5TC acedrg_database 12 "data source" +5TC rdkit 2023.03.3 "Chemoinformatics tool" +5TC servalcat 0.4.120 'optimization tool' diff --git a/5/5TD.cif b/5/5TD.cif index 5cd579bbf..9296a4422 100644 --- a/5/5TD.cif +++ b/5/5TD.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,127 +7,182 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5TD 5TD 4-[4-(3-oxidanylidene-3-pyrrolidin-1-yl-propyl)piperidin-1-yl]benzenecarbonitrile NON-POLYMER 48 23 . -# +5TD 5TD "4-[4-(3-oxidanylidene-3-pyrrolidin-1-yl-propyl)piperidin-1-yl]benzenecarbonitrile" NON-POLYMER 48 23 . + data_comp_5TD -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5TD O O O 0 13.865 28.668 -0.521 -5TD C4 C C 0 13.733 28.943 0.670 -5TD N N NR5 0 14.822 29.177 1.424 -5TD C3 C CH2 0 16.199 29.089 0.903 -5TD C2 C CH2 0 17.040 29.716 1.995 -5TD C1 C CH2 0 16.288 29.425 3.250 -5TD C C CH2 0 14.832 29.556 2.850 -5TD C5 C CH2 0 12.344 28.993 1.276 -5TD C6 C CH2 0 11.928 27.668 1.928 -5TD C7 C CH1 0 10.517 27.650 2.509 -5TD C11 C CH2 0 9.967 26.228 2.636 -5TD C10 C CH2 0 9.040 26.030 3.826 -5TD N1 N NR6 0 8.231 27.249 4.101 -5TD C9 C CH2 0 9.043 28.460 4.403 -5TD C8 C CH2 0 10.457 28.363 3.857 -5TD C12 C CR6 0 6.844 27.257 4.112 -5TD C17 C CR16 0 6.141 27.814 5.201 -5TD C16 C CR16 0 4.759 27.821 5.213 -5TD C15 C CR6 0 4.043 27.277 4.146 -5TD C18 C CSP 0 2.602 27.287 4.164 -5TD N2 N NSP 0 1.453 27.264 4.152 -5TD C14 C CR16 0 4.725 26.722 3.063 -5TD C13 C CR16 0 6.107 26.711 3.040 -5TD H1 H H 0 16.458 28.156 0.752 -5TD H2 H H 0 16.291 29.584 0.063 -5TD H3 H H 0 17.129 30.682 1.857 -5TD H4 H H 0 17.933 29.315 2.022 -5TD H5 H H 0 16.516 30.068 3.951 -5TD H6 H H 0 16.482 28.520 3.571 -5TD H7 H H 0 14.269 28.954 3.379 -5TD H8 H H 0 14.516 30.475 2.971 -5TD H9 H H 0 11.701 29.206 0.566 -5TD H10 H H 0 12.289 29.708 1.943 -5TD H11 H H 0 12.563 27.461 2.646 -5TD H12 H H 0 11.998 26.958 1.254 -5TD H13 H H 0 9.935 28.139 1.889 -5TD H14 H H 0 9.485 26.007 1.816 -5TD H15 H H 0 10.716 25.605 2.712 -5TD H16 H H 0 9.572 25.810 4.620 -5TD H17 H H 0 8.442 25.274 3.645 -5TD H18 H H 0 9.082 28.584 5.376 -5TD H19 H H 0 8.602 29.246 4.015 -5TD H20 H H 0 10.823 29.262 3.753 -5TD H21 H H 0 11.023 27.887 4.496 -5TD H22 H H 0 6.617 28.182 5.923 -5TD H23 H H 0 4.305 28.197 5.947 -5TD H24 H H 0 4.248 26.353 2.340 -5TD H25 H H 0 6.560 26.334 2.308 +5TD O O1 O O 0 -3.696 0.066 2.073 +5TD C4 C1 C C 0 -3.719 -0.207 0.863 +5TD N N1 N NH0 0 -4.894 -0.178 0.193 +5TD C3 C2 C CH2 0 -6.175 0.154 0.844 +5TD C2 C3 C CH2 0 -7.227 -0.288 -0.146 +5TD C1 C4 C CH2 0 -6.579 -0.113 -1.475 +5TD C C5 C CH2 0 -5.125 -0.450 -1.241 +5TD C5 C6 C CH2 0 -2.412 -0.573 0.180 +5TD C6 C7 C CH2 0 -1.093 -0.468 0.963 +5TD C7 C8 C CH1 0 0.191 -0.546 0.098 +5TD C11 C9 C CH2 0 1.286 -1.435 0.704 +5TD C10 C10 C CH2 0 2.543 -1.492 -0.158 +5TD N1 N2 N NH0 0 3.083 -0.130 -0.447 +5TD C9 C11 C CH2 0 2.045 0.727 -1.091 +5TD C8 C12 C CH2 0 0.791 0.830 -0.227 +5TD C12 C13 C CR6 0 4.428 0.256 -0.265 +5TD C17 C14 C CR16 0 4.789 1.578 0.071 +5TD C16 C15 C CR16 0 6.100 1.952 0.276 +5TD C15 C16 C CR6 0 7.118 1.012 0.193 +5TD C18 C17 C CSP 0 8.487 1.398 0.413 +5TD N2 N3 N NSP 0 9.575 1.704 0.588 +5TD C14 C18 C CR16 0 6.799 -0.306 -0.105 +5TD C13 C19 C CR16 0 5.487 -0.676 -0.305 +5TD H1 H1 H H 0 -6.274 -0.329 1.695 +5TD H2 H2 H H 0 -6.240 1.119 1.019 +5TD H3 H3 H H 0 -8.029 0.269 -0.075 +5TD H4 H4 H H 0 -7.476 -1.225 0.001 +5TD H5 H5 H H 0 -6.677 0.810 -1.793 +5TD H6 H6 H H 0 -6.973 -0.719 -2.137 +5TD H7 H7 H H 0 -4.945 -1.393 -1.451 +5TD H8 H8 H H 0 -4.545 0.112 -1.804 +5TD H9 H9 H H 0 -2.338 -0.003 -0.616 +5TD H10 H10 H H 0 -2.501 -1.496 -0.140 +5TD H11 H11 H H 0 -1.077 -1.194 1.625 +5TD H12 H12 H H 0 -1.095 0.380 1.459 +5TD H13 H13 H H 0 -0.065 -0.958 -0.762 +5TD H14 H14 H H 0 0.934 -2.342 0.814 +5TD H15 H15 H H 0 1.522 -1.096 1.593 +5TD H16 H16 H H 0 2.338 -1.951 -1.007 +5TD H17 H17 H H 0 3.219 -2.028 0.316 +5TD H18 H18 H H 0 2.400 1.632 -1.250 +5TD H19 H19 H H 0 1.804 0.346 -1.969 +5TD H20 H20 H H 0 1.013 1.292 0.608 +5TD H21 H21 H H 0 0.122 1.368 -0.697 +5TD H22 H22 H H 0 4.122 2.237 0.134 +5TD H23 H23 H H 0 6.300 2.852 0.479 +5TD H24 H24 H H 0 7.480 -0.957 -0.166 +5TD H25 H25 H H 0 5.307 -1.572 -0.520 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5TD O O(CN[5]C) +5TD C4 C(N[5]C[5]2)(CCHH)(O) +5TD N N[5](C[5]C[5]HH)2(CCO){4|H<1>} +5TD C3 C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>} +5TD C2 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,2|H<1>} +5TD C1 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,2|H<1>} +5TD C C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>} +5TD C5 C(CC[6]HH)(CN[5]O)(H)2 +5TD C6 C(C[6]C[6]2H)(CCHH)(H)2 +5TD C7 C[6](C[6]C[6]HH)2(CCHH)(H){1|N<3>,4|H<1>} +5TD C11 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +5TD C10 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{2|C<3>,2|C<4>,3|H<1>} +5TD N1 N[6](C[6a]C[6a]2)(C[6]C[6]HH)2{1|C<4>,2|C<3>,6|H<1>} +5TD C9 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{2|C<3>,2|C<4>,3|H<1>} +5TD C8 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +5TD C12 C[6a](C[6a]C[6a]H)2(N[6]C[6]2){1|C<3>,2|C<4>,6|H<1>} +5TD C17 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +5TD C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +5TD C15 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +5TD C18 C(C[6a]C[6a]2)(N) +5TD N2 N(CC[6a]) +5TD C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +5TD C13 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +5TD H1 H(C[5]C[5]N[5]H) +5TD H2 H(C[5]C[5]N[5]H) +5TD H3 H(C[5]C[5]2H) +5TD H4 H(C[5]C[5]2H) +5TD H5 H(C[5]C[5]2H) +5TD H6 H(C[5]C[5]2H) +5TD H7 H(C[5]C[5]N[5]H) +5TD H8 H(C[5]C[5]N[5]H) +5TD H9 H(CCCH) +5TD H10 H(CCCH) +5TD H11 H(CC[6]CH) +5TD H12 H(CC[6]CH) +5TD H13 H(C[6]C[6]2C) +5TD H14 H(C[6]C[6]2H) +5TD H15 H(C[6]C[6]2H) +5TD H16 H(C[6]C[6]N[6]H) +5TD H17 H(C[6]C[6]N[6]H) +5TD H18 H(C[6]C[6]N[6]H) +5TD H19 H(C[6]C[6]N[6]H) +5TD H20 H(C[6]C[6]2H) +5TD H21 H(C[6]C[6]2H) +5TD H22 H(C[6a]C[6a]2) +5TD H23 H(C[6a]C[6a]2) +5TD H24 H(C[6a]C[6a]2) +5TD H25 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5TD O C4 DOUBLE n 1.227 0.0149 1.227 0.0149 -5TD C3 C2 SINGLE n 1.516 0.0140 1.516 0.0140 -5TD N C3 SINGLE n 1.471 0.0104 1.471 0.0104 -5TD C2 C1 SINGLE n 1.500 0.0200 1.500 0.0200 -5TD C4 N SINGLE n 1.339 0.0100 1.339 0.0100 -5TD C4 C5 SINGLE n 1.507 0.0188 1.507 0.0188 -5TD N C SINGLE n 1.471 0.0104 1.471 0.0104 -5TD C5 C6 SINGLE n 1.533 0.0152 1.533 0.0152 -5TD C6 C7 SINGLE n 1.525 0.0100 1.525 0.0100 -5TD C18 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -5TD C7 C11 SINGLE n 1.524 0.0100 1.524 0.0100 -5TD C11 C10 SINGLE n 1.512 0.0167 1.512 0.0167 -5TD C1 C SINGLE n 1.516 0.0140 1.516 0.0140 -5TD C7 C8 SINGLE n 1.524 0.0100 1.524 0.0100 -5TD C15 C18 SINGLE n 1.441 0.0112 1.441 0.0112 -5TD C15 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 -5TD C14 C13 SINGLE y 1.379 0.0100 1.379 0.0100 -5TD C16 C15 SINGLE y 1.392 0.0100 1.392 0.0100 -5TD C12 C13 DOUBLE y 1.407 0.0100 1.407 0.0100 -5TD C10 N1 SINGLE n 1.475 0.0200 1.475 0.0200 -5TD C17 C16 DOUBLE y 1.379 0.0100 1.379 0.0100 -5TD C12 C17 SINGLE y 1.407 0.0100 1.407 0.0100 -5TD N1 C12 SINGLE n 1.379 0.0200 1.379 0.0200 -5TD C9 C8 SINGLE n 1.512 0.0167 1.512 0.0167 -5TD N1 C9 SINGLE n 1.475 0.0200 1.475 0.0200 -5TD C3 H1 SINGLE n 1.089 0.0100 0.980 0.0138 -5TD C3 H2 SINGLE n 1.089 0.0100 0.980 0.0138 -5TD C2 H3 SINGLE n 1.089 0.0100 0.979 0.0132 -5TD C2 H4 SINGLE n 1.089 0.0100 0.979 0.0132 -5TD C1 H5 SINGLE n 1.089 0.0100 0.979 0.0132 -5TD C1 H6 SINGLE n 1.089 0.0100 0.979 0.0132 -5TD C H7 SINGLE n 1.089 0.0100 0.980 0.0138 -5TD C H8 SINGLE n 1.089 0.0100 0.980 0.0138 -5TD C5 H9 SINGLE n 1.089 0.0100 0.981 0.0185 -5TD C5 H10 SINGLE n 1.089 0.0100 0.981 0.0185 -5TD C6 H11 SINGLE n 1.089 0.0100 0.981 0.0200 -5TD C6 H12 SINGLE n 1.089 0.0100 0.981 0.0200 -5TD C7 H13 SINGLE n 1.089 0.0100 0.981 0.0100 -5TD C11 H14 SINGLE n 1.089 0.0100 0.977 0.0102 -5TD C11 H15 SINGLE n 1.089 0.0100 0.977 0.0102 -5TD C10 H16 SINGLE n 1.089 0.0100 0.981 0.0110 -5TD C10 H17 SINGLE n 1.089 0.0100 0.981 0.0110 -5TD C9 H18 SINGLE n 1.089 0.0100 0.981 0.0110 -5TD C9 H19 SINGLE n 1.089 0.0100 0.981 0.0110 -5TD C8 H20 SINGLE n 1.089 0.0100 0.977 0.0102 -5TD C8 H21 SINGLE n 1.089 0.0100 0.977 0.0102 -5TD C17 H22 SINGLE n 1.082 0.0130 0.940 0.0118 -5TD C16 H23 SINGLE n 1.082 0.0130 0.941 0.0168 -5TD C14 H24 SINGLE n 1.082 0.0130 0.941 0.0168 -5TD C13 H25 SINGLE n 1.082 0.0130 0.940 0.0118 +5TD O C4 DOUBLE n 1.232 0.0162 1.232 0.0162 +5TD C3 C2 SINGLE n 1.513 0.0195 1.513 0.0195 +5TD N C3 SINGLE n 1.470 0.0100 1.470 0.0100 +5TD C2 C1 SINGLE n 1.498 0.0200 1.498 0.0200 +5TD C4 N SINGLE n 1.339 0.0100 1.339 0.0100 +5TD C4 C5 SINGLE n 1.511 0.0102 1.511 0.0102 +5TD N C SINGLE n 1.470 0.0100 1.470 0.0100 +5TD C5 C6 SINGLE n 1.521 0.0188 1.521 0.0188 +5TD C6 C7 SINGLE n 1.522 0.0166 1.522 0.0166 +5TD C18 N2 TRIPLE n 1.143 0.0104 1.143 0.0104 +5TD C7 C11 SINGLE n 1.527 0.0100 1.527 0.0100 +5TD C11 C10 SINGLE n 1.520 0.0100 1.520 0.0100 +5TD C1 C SINGLE n 1.513 0.0195 1.513 0.0195 +5TD C7 C8 SINGLE n 1.527 0.0100 1.527 0.0100 +5TD C15 C18 SINGLE n 1.440 0.0107 1.440 0.0107 +5TD C15 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 +5TD C14 C13 SINGLE y 1.378 0.0130 1.378 0.0130 +5TD C16 C15 SINGLE y 1.392 0.0100 1.392 0.0100 +5TD C12 C13 DOUBLE y 1.397 0.0117 1.397 0.0117 +5TD C10 N1 SINGLE n 1.466 0.0130 1.466 0.0130 +5TD C17 C16 DOUBLE y 1.378 0.0130 1.378 0.0130 +5TD C12 C17 SINGLE y 1.397 0.0117 1.397 0.0117 +5TD N1 C12 SINGLE n 1.385 0.0115 1.385 0.0115 +5TD C9 C8 SINGLE n 1.520 0.0100 1.520 0.0100 +5TD N1 C9 SINGLE n 1.466 0.0130 1.466 0.0130 +5TD C3 H1 SINGLE n 1.092 0.0100 0.983 0.0200 +5TD C3 H2 SINGLE n 1.092 0.0100 0.983 0.0200 +5TD C2 H3 SINGLE n 1.092 0.0100 0.980 0.0127 +5TD C2 H4 SINGLE n 1.092 0.0100 0.980 0.0127 +5TD C1 H5 SINGLE n 1.092 0.0100 0.980 0.0127 +5TD C1 H6 SINGLE n 1.092 0.0100 0.980 0.0127 +5TD C H7 SINGLE n 1.092 0.0100 0.983 0.0200 +5TD C H8 SINGLE n 1.092 0.0100 0.983 0.0200 +5TD C5 H9 SINGLE n 1.092 0.0100 0.981 0.0172 +5TD C5 H10 SINGLE n 1.092 0.0100 0.981 0.0172 +5TD C6 H11 SINGLE n 1.092 0.0100 0.981 0.0145 +5TD C6 H12 SINGLE n 1.092 0.0100 0.981 0.0145 +5TD C7 H13 SINGLE n 1.092 0.0100 0.986 0.0100 +5TD C11 H14 SINGLE n 1.092 0.0100 0.979 0.0100 +5TD C11 H15 SINGLE n 1.092 0.0100 0.979 0.0100 +5TD C10 H16 SINGLE n 1.092 0.0100 0.986 0.0112 +5TD C10 H17 SINGLE n 1.092 0.0100 0.986 0.0112 +5TD C9 H18 SINGLE n 1.092 0.0100 0.986 0.0112 +5TD C9 H19 SINGLE n 1.092 0.0100 0.986 0.0112 +5TD C8 H20 SINGLE n 1.092 0.0100 0.979 0.0100 +5TD C8 H21 SINGLE n 1.092 0.0100 0.979 0.0100 +5TD C17 H22 SINGLE n 1.085 0.0150 0.941 0.0153 +5TD C16 H23 SINGLE n 1.085 0.0150 0.944 0.0152 +5TD C14 H24 SINGLE n 1.085 0.0150 0.944 0.0152 +5TD C13 H25 SINGLE n 1.085 0.0150 0.941 0.0153 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -136,100 +190,101 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5TD O C4 N 119.965 1.54 -5TD O C4 C5 121.627 1.81 -5TD N C4 C5 118.408 2.21 -5TD C3 N C4 124.683 3.00 -5TD C3 N C 110.635 1.50 -5TD C4 N C 124.683 3.00 -5TD C2 C3 N 103.135 1.50 -5TD C2 C3 H1 111.171 1.50 -5TD C2 C3 H2 111.171 1.50 -5TD N C3 H1 111.133 1.50 -5TD N C3 H2 111.133 1.50 -5TD H1 C3 H2 108.998 1.50 -5TD C3 C2 C1 104.440 1.79 -5TD C3 C2 H3 110.793 1.50 -5TD C3 C2 H4 110.793 1.50 -5TD C1 C2 H3 110.800 1.50 -5TD C1 C2 H4 110.800 1.50 -5TD H3 C2 H4 108.899 1.50 -5TD C2 C1 C 104.440 1.79 -5TD C2 C1 H5 110.800 1.50 -5TD C2 C1 H6 110.800 1.50 -5TD C C1 H5 110.793 1.50 -5TD C C1 H6 110.793 1.50 -5TD H5 C1 H6 108.899 1.50 -5TD N C C1 103.135 1.50 -5TD N C H7 111.133 1.50 -5TD N C H8 111.133 1.50 -5TD C1 C H7 111.171 1.50 -5TD C1 C H8 111.171 1.50 -5TD H7 C H8 108.998 1.50 -5TD C4 C5 C6 113.547 2.22 -5TD C4 C5 H9 109.485 2.20 -5TD C4 C5 H10 109.485 2.20 -5TD C6 C5 H9 108.830 1.50 -5TD C6 C5 H10 108.830 1.50 -5TD H9 C5 H10 107.705 1.50 -5TD C5 C6 C7 114.301 2.00 -5TD C5 C6 H11 108.514 1.50 -5TD C5 C6 H12 108.514 1.50 -5TD C7 C6 H11 108.473 1.50 -5TD C7 C6 H12 108.473 1.50 -5TD H11 C6 H12 107.696 1.50 -5TD C6 C7 C11 112.003 1.50 -5TD C6 C7 C8 112.003 1.50 -5TD C6 C7 H13 107.857 1.50 -5TD C11 C7 C8 109.024 1.50 -5TD C11 C7 H13 107.879 1.50 -5TD C8 C7 H13 107.879 1.50 -5TD C7 C11 C10 111.945 1.50 -5TD C7 C11 H14 109.093 1.50 -5TD C7 C11 H15 109.093 1.50 -5TD C10 C11 H14 109.561 1.50 -5TD C10 C11 H15 109.561 1.50 -5TD H14 C11 H15 107.890 1.50 -5TD C11 C10 N1 110.478 1.50 -5TD C11 C10 H16 109.381 1.50 -5TD C11 C10 H17 109.381 1.50 -5TD N1 C10 H16 109.189 1.50 -5TD N1 C10 H17 109.189 1.50 -5TD H16 C10 H17 108.202 1.50 -5TD C10 N1 C12 123.474 1.63 -5TD C10 N1 C9 113.053 1.54 -5TD C12 N1 C9 123.474 1.63 -5TD C8 C9 N1 110.478 1.50 -5TD C8 C9 H18 109.381 1.50 -5TD C8 C9 H19 109.381 1.50 -5TD N1 C9 H18 109.189 1.50 -5TD N1 C9 H19 109.189 1.50 -5TD H18 C9 H19 108.202 1.50 -5TD C7 C8 C9 111.945 1.50 -5TD C7 C8 H20 109.093 1.50 -5TD C7 C8 H21 109.093 1.50 -5TD C9 C8 H20 109.561 1.50 -5TD C9 C8 H21 109.561 1.50 -5TD H20 C8 H21 107.890 1.50 -5TD C13 C12 C17 118.888 1.78 -5TD C13 C12 N1 120.556 1.52 -5TD C17 C12 N1 120.556 1.52 -5TD C16 C17 C12 120.367 1.50 -5TD C16 C17 H22 119.910 1.50 -5TD C12 C17 H22 119.723 1.50 -5TD C15 C16 C17 120.231 1.50 -5TD C15 C16 H23 120.346 1.50 -5TD C17 C16 H23 119.423 1.50 -5TD C18 C15 C14 120.042 1.50 -5TD C18 C15 C16 120.042 1.50 -5TD C14 C15 C16 119.916 1.50 -5TD N2 C18 C15 177.968 1.50 -5TD C15 C14 C13 120.231 1.50 -5TD C15 C14 H24 120.346 1.50 -5TD C13 C14 H24 119.423 1.50 -5TD C14 C13 C12 120.367 1.50 -5TD C14 C13 H25 119.910 1.50 -5TD C12 C13 H25 119.723 1.50 +5TD O C4 N 120.479 2.36 +5TD O C4 C5 122.133 2.87 +5TD N C4 C5 117.388 3.00 +5TD C3 N C4 124.815 3.00 +5TD C3 N C 110.371 1.81 +5TD C4 N C 124.815 3.00 +5TD C2 C3 N 103.499 1.50 +5TD C2 C3 H1 111.194 1.50 +5TD C2 C3 H2 111.194 1.50 +5TD N C3 H1 111.057 1.50 +5TD N C3 H2 111.057 1.50 +5TD H1 C3 H2 109.021 1.88 +5TD C3 C2 C1 104.651 3.00 +5TD C3 C2 H3 110.794 1.50 +5TD C3 C2 H4 110.794 1.50 +5TD C1 C2 H3 110.771 1.50 +5TD C1 C2 H4 110.771 1.50 +5TD H3 C2 H4 108.871 1.50 +5TD C2 C1 C 104.651 3.00 +5TD C2 C1 H5 110.771 1.50 +5TD C2 C1 H6 110.771 1.50 +5TD C C1 H5 110.794 1.50 +5TD C C1 H6 110.794 1.50 +5TD H5 C1 H6 108.871 1.50 +5TD N C C1 103.499 1.50 +5TD N C H7 111.057 1.50 +5TD N C H8 111.057 1.50 +5TD C1 C H7 111.194 1.50 +5TD C1 C H8 111.194 1.50 +5TD H7 C H8 109.021 1.88 +5TD C4 C5 C6 113.255 3.00 +5TD C4 C5 H9 109.492 3.00 +5TD C4 C5 H10 109.492 3.00 +5TD C6 C5 H9 108.892 1.50 +5TD C6 C5 H10 108.892 1.50 +5TD H9 C5 H10 107.705 2.23 +5TD C5 C6 C7 114.285 3.00 +5TD C5 C6 H11 108.419 1.50 +5TD C5 C6 H12 108.419 1.50 +5TD C7 C6 H11 108.442 1.50 +5TD C7 C6 H12 108.442 1.50 +5TD H11 C6 H12 107.697 1.50 +5TD C6 C7 C11 112.099 1.89 +5TD C6 C7 C8 112.099 1.89 +5TD C6 C7 H13 107.708 1.50 +5TD C11 C7 C8 108.885 1.50 +5TD C11 C7 H13 107.840 1.50 +5TD C8 C7 H13 107.840 1.50 +5TD C7 C11 C10 112.013 1.50 +5TD C7 C11 H14 109.079 1.50 +5TD C7 C11 H15 109.079 1.50 +5TD C10 C11 H14 109.321 1.50 +5TD C10 C11 H15 109.321 1.50 +5TD H14 C11 H15 107.941 1.50 +5TD C11 C10 N1 110.495 1.50 +5TD C11 C10 H16 109.494 1.50 +5TD C11 C10 H17 109.494 1.50 +5TD N1 C10 H16 109.518 1.50 +5TD N1 C10 H17 109.518 1.50 +5TD H16 C10 H17 108.210 1.50 +5TD C10 N1 C12 122.685 3.00 +5TD C10 N1 C9 114.630 2.38 +5TD C12 N1 C9 122.685 3.00 +5TD C8 C9 N1 110.495 1.50 +5TD C8 C9 H18 109.494 1.50 +5TD C8 C9 H19 109.494 1.50 +5TD N1 C9 H18 109.518 1.50 +5TD N1 C9 H19 109.518 1.50 +5TD H18 C9 H19 108.210 1.50 +5TD C7 C8 C9 112.013 1.50 +5TD C7 C8 H20 109.079 1.50 +5TD C7 C8 H21 109.079 1.50 +5TD C9 C8 H20 109.321 1.50 +5TD C9 C8 H21 109.321 1.50 +5TD H20 C8 H21 107.941 1.50 +5TD C13 C12 C17 119.095 3.00 +5TD C13 C12 N1 120.452 1.83 +5TD C17 C12 N1 120.452 1.83 +5TD C16 C17 C12 120.224 2.21 +5TD C16 C17 H22 119.967 1.50 +5TD C12 C17 H22 119.809 1.50 +5TD C15 C16 C17 120.235 1.50 +5TD C15 C16 H23 120.230 1.50 +5TD C17 C16 H23 119.535 1.50 +5TD C18 C15 C14 120.007 1.50 +5TD C18 C15 C16 120.013 1.50 +5TD C14 C15 C16 119.986 1.50 +5TD N2 C18 C15 180.000 3.00 +5TD C15 C14 C13 120.235 1.50 +5TD C15 C14 H24 120.230 1.50 +5TD C13 C14 H24 119.535 1.50 +5TD C14 C13 C12 120.224 2.21 +5TD C14 C13 H25 119.967 1.50 +5TD C12 C13 H25 119.809 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -240,29 +295,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5TD sp3_sp3_10 N1 C10 C11 C7 -60.000 10.0 3 -5TD sp2_sp3_4 C12 N1 C10 C11 180.000 10.0 6 -5TD sp2_sp3_7 C10 N1 C9 C8 0.000 10.0 6 -5TD sp2_sp2_5 C13 C12 N1 C10 180.000 5.0 2 -5TD sp3_sp3_19 C7 C8 C9 N1 60.000 10.0 3 -5TD const_21 C13 C12 C17 C16 0.000 10.0 2 -5TD const_sp2_sp2_1 C17 C12 C13 C14 0.000 5.0 2 -5TD const_17 C15 C16 C17 C12 0.000 10.0 2 -5TD const_15 C18 C15 C16 C17 180.000 10.0 2 -5TD other_tor_1 N2 C18 C15 C14 90.000 10.0 1 -5TD const_10 C13 C14 C15 C18 180.000 10.0 2 -5TD sp2_sp2_3 O C4 N C3 0.000 5.0 2 -5TD sp2_sp3_20 O C4 C5 C6 120.000 10.0 6 -5TD const_sp2_sp2_5 C12 C13 C14 C15 0.000 5.0 2 -5TD sp2_sp3_16 C4 N C3 C2 180.000 10.0 6 -5TD sp2_sp3_28 C4 N C C1 180.000 10.0 6 -5TD sp3_sp3_28 C1 C2 C3 N -60.000 10.0 3 -5TD sp3_sp3_37 C C1 C2 C3 60.000 10.0 3 -5TD sp3_sp3_46 N C C1 C2 -60.000 10.0 3 -5TD sp3_sp3_55 C4 C5 C6 C7 180.000 10.0 3 -5TD sp3_sp3_65 C5 C6 C7 C11 -60.000 10.0 3 -5TD sp3_sp3_3 C10 C11 C7 C6 -60.000 10.0 3 -5TD sp3_sp3_76 C6 C7 C8 C9 60.000 10.0 3 +5TD sp3_sp3_1 N1 C10 C11 C7 -60.000 10.0 3 +5TD sp2_sp3_1 C12 N1 C10 C11 180.000 20.0 6 +5TD sp2_sp3_2 C10 N1 C9 C8 0.000 20.0 6 +5TD sp2_sp2_1 C13 C12 N1 C10 180.000 5.0 2 +5TD sp3_sp3_2 C7 C8 C9 N1 60.000 10.0 3 +5TD const_0 C13 C12 C17 C16 0.000 0.0 1 +5TD const_1 C17 C12 C13 C14 0.000 0.0 1 +5TD const_2 C15 C16 C17 C12 0.000 0.0 1 +5TD const_3 C18 C15 C16 C17 180.000 0.0 1 +5TD const_4 C13 C14 C15 C18 180.000 0.0 1 +5TD sp2_sp2_2 O C4 N C3 0.000 5.0 2 +5TD sp2_sp3_3 O C4 C5 C6 120.000 20.0 6 +5TD const_5 C12 C13 C14 C15 0.000 0.0 1 +5TD sp2_sp3_4 C4 N C3 C2 180.000 20.0 6 +5TD sp2_sp3_5 C4 N C C1 180.000 20.0 6 +5TD sp3_sp3_3 C1 C2 C3 N -60.000 10.0 3 +5TD sp3_sp3_4 C C1 C2 C3 60.000 10.0 3 +5TD sp3_sp3_5 N C C1 C2 -60.000 10.0 3 +5TD sp3_sp3_6 C4 C5 C6 C7 180.000 10.0 3 +5TD sp3_sp3_7 C5 C6 C7 C11 -60.000 10.0 3 +5TD sp3_sp3_8 C10 C11 C7 C6 -60.000 10.0 3 +5TD sp3_sp3_9 C6 C7 C8 C9 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -271,54 +326,80 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -5TD chir_1 C7 C11 C8 C6 both +5TD chir_1 C7 C11 C8 C6 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5TD plan-1 C12 0.020 -5TD plan-1 C13 0.020 -5TD plan-1 C14 0.020 -5TD plan-1 C15 0.020 -5TD plan-1 C16 0.020 -5TD plan-1 C17 0.020 -5TD plan-1 C18 0.020 -5TD plan-1 H22 0.020 -5TD plan-1 H23 0.020 -5TD plan-1 H24 0.020 -5TD plan-1 H25 0.020 -5TD plan-1 N1 0.020 -5TD plan-2 C4 0.020 -5TD plan-2 C5 0.020 -5TD plan-2 N 0.020 -5TD plan-2 O 0.020 -5TD plan-3 C 0.020 -5TD plan-3 C3 0.020 -5TD plan-3 C4 0.020 -5TD plan-3 N 0.020 -5TD plan-4 C10 0.020 -5TD plan-4 C12 0.020 -5TD plan-4 C9 0.020 -5TD plan-4 N1 0.020 +5TD plan-1 C12 0.020 +5TD plan-1 C13 0.020 +5TD plan-1 C14 0.020 +5TD plan-1 C15 0.020 +5TD plan-1 C16 0.020 +5TD plan-1 C17 0.020 +5TD plan-1 C18 0.020 +5TD plan-1 H22 0.020 +5TD plan-1 H23 0.020 +5TD plan-1 H24 0.020 +5TD plan-1 H25 0.020 +5TD plan-1 N1 0.020 +5TD plan-2 C4 0.020 +5TD plan-2 C5 0.020 +5TD plan-2 N 0.020 +5TD plan-2 O 0.020 +5TD plan-3 C 0.020 +5TD plan-3 C3 0.020 +5TD plan-3 C4 0.020 +5TD plan-3 N 0.020 +5TD plan-4 C10 0.020 +5TD plan-4 C12 0.020 +5TD plan-4 C9 0.020 +5TD plan-4 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5TD ring-1 C7 NO +5TD ring-1 C11 NO +5TD ring-1 C10 NO +5TD ring-1 N1 NO +5TD ring-1 C9 NO +5TD ring-1 C8 NO +5TD ring-2 C12 YES +5TD ring-2 C17 YES +5TD ring-2 C16 YES +5TD ring-2 C15 YES +5TD ring-2 C14 YES +5TD ring-2 C13 YES +5TD ring-3 N NO +5TD ring-3 C3 NO +5TD ring-3 C2 NO +5TD ring-3 C1 NO +5TD ring-3 C NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5TD InChI InChI 1.03 InChI=1S/C19H25N3O/c20-15-17-3-6-18(7-4-17)21-13-9-16(10-14-21)5-8-19(23)22-11-1-2-12-22/h3-4,6-7,16H,1-2,5,8-14H2 -5TD InChIKey InChI 1.03 BLOJSAYUWXASOD-UHFFFAOYSA-N -5TD SMILES_CANONICAL CACTVS 3.385 O=C(CCC1CCN(CC1)c2ccc(cc2)C#N)N3CCCC3 -5TD SMILES CACTVS 3.385 O=C(CCC1CCN(CC1)c2ccc(cc2)C#N)N3CCCC3 -5TD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 c1cc(ccc1C#N)N2CCC(CC2)CCC(=O)N3CCCC3 -5TD SMILES "OpenEye OEToolkits" 2.0.4 c1cc(ccc1C#N)N2CCC(CC2)CCC(=O)N3CCCC3 +5TD InChI InChI 1.03 "InChI=1S/C19H25N3O/c20-15-17-3-6-18(7-4-17)21-13-9-16(10-14-21)5-8-19(23)22-11-1-2-12-22/h3-4,6-7,16H,1-2,5,8-14H2" +5TD InChIKey InChI 1.03 BLOJSAYUWXASOD-UHFFFAOYSA-N +5TD SMILES_CANONICAL CACTVS 3.385 "O=C(CCC1CCN(CC1)c2ccc(cc2)C#N)N3CCCC3" +5TD SMILES CACTVS 3.385 "O=C(CCC1CCN(CC1)c2ccc(cc2)C#N)N3CCCC3" +5TD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1C#N)N2CCC(CC2)CCC(=O)N3CCCC3" +5TD SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1C#N)N2CCC(CC2)CCC(=O)N3CCCC3" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5TD acedrg 243 "dictionary generator" -5TD acedrg_database 11 "data source" -5TD rdkit 2017.03.2 "Chemoinformatics tool" -5TD refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5TD acedrg 326 "dictionary generator" +5TD acedrg_database 12 "data source" +5TD rdkit 2023.03.3 "Chemoinformatics tool" +5TD servalcat 0.4.120 'optimization tool' diff --git a/5/5U5.cif b/5/5U5.cif index ec019ddf5..6879ce653 100644 --- a/5/5U5.cif +++ b/5/5U5.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,158 +7,228 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5U5 5U5 3-[(3~{Z})-3-[[[4-[(dimethylamino)methyl]phenyl]amino]-phenyl-methylidene]-2-oxidanylidene-1~{H}-indol-6-yl]-~{N}-ethyl-prop-2-ynamide NON-POLYMER 63 35 . -# +5U5 5U5 "3-[(3~{Z})-3-[[[4-[(dimethylamino)methyl]phenyl]amino]-phenyl-methylidene]-2-oxidanylidene-1~{H}-indol-6-yl]-~{N}-ethyl-prop-2-ynamide" NON-POLYMER 63 35 . + data_comp_5U5 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5U5 C4 C CR16 0 -62.931 -30.740 78.056 -5U5 C5 C CR56 0 -63.457 -31.662 77.149 -5U5 C6 C CR56 0 -62.589 -32.282 76.227 -5U5 C8 C CR5 0 -64.624 -33.199 75.786 -5U5 N12 N NH1 0 -67.123 -32.659 77.307 -5U5 C13 C CR6 0 -66.228 -30.636 78.277 -5U5 C15 C CR16 0 -66.788 -29.560 80.357 -5U5 C17 C CR16 0 -66.228 -28.235 78.449 -5U5 C20 C CR16 0 -69.477 -32.974 77.844 -5U5 C21 C CR16 0 -70.806 -32.595 77.733 -5U5 C22 C CR6 0 -71.180 -31.503 76.958 -5U5 C24 C CR16 0 -68.853 -31.167 76.397 -5U5 C26 C CSP 0 -58.159 -30.453 77.067 -5U5 O28 O O 0 -56.506 -29.139 77.917 -5U5 C27 C C 0 -56.812 -29.999 77.097 -5U5 N29 N NH1 0 -55.955 -30.557 76.218 -5U5 C35 C CH2 0 -54.542 -30.210 76.168 -5U5 C34 C CH3 0 -54.321 -28.867 75.537 -5U5 C25 C CSP 0 -59.309 -30.777 77.091 -5U5 C2 C CR6 0 -60.713 -31.082 77.106 -5U5 C3 C CR16 0 -61.230 -32.002 76.197 -5U5 N7 N NR5 0 -63.319 -33.164 75.419 -5U5 O10 O O 0 -65.485 -33.919 75.277 -5U5 C9 C CR5 0 -64.801 -32.191 76.885 -5U5 C1 C CR16 0 -61.569 -30.454 78.032 -5U5 C11 C C 0 -66.034 -31.871 77.471 -5U5 C18 C CR16 0 -66.044 -29.387 77.699 -5U5 C16 C CR16 0 -66.600 -28.322 79.776 -5U5 C14 C CR16 0 -66.605 -30.716 79.612 -5U5 C19 C CR6 0 -68.489 -32.262 77.175 -5U5 C23 C CR16 0 -70.184 -30.796 76.297 -5U5 C30 C CH2 0 -72.629 -31.088 76.840 -5U5 N31 N NT 0 -73.144 -31.085 75.460 -5U5 C33 C CH3 0 -74.331 -30.232 75.326 -5U5 C32 C CH3 0 -73.420 -32.444 74.989 -5U5 H1 H H 0 -63.491 -30.315 78.680 -5U5 H30 H H 0 -66.979 -33.559 77.303 -5U5 H2 H H 0 -67.042 -29.621 81.263 -5U5 H3 H H 0 -66.098 -27.390 78.050 -5U5 H4 H H 0 -69.241 -33.717 78.374 -5U5 H5 H H 0 -71.465 -33.089 78.191 -5U5 H6 H H 0 -68.192 -30.673 75.943 -5U5 H7 H H 0 -56.251 -31.152 75.651 -5U5 H8 H H 0 -54.062 -30.893 75.654 -5U5 H9 H H 0 -54.178 -30.205 77.080 -5U5 H10 H H 0 -53.368 -28.690 75.477 -5U5 H11 H H 0 -54.743 -28.180 76.078 -5U5 H12 H H 0 -54.708 -28.860 74.647 -5U5 H13 H H 0 -60.663 -32.426 75.573 -5U5 H14 H H 0 -62.979 -33.630 74.764 -5U5 H16 H H 0 -61.219 -29.830 78.648 -5U5 H17 H H 0 -65.790 -29.320 76.795 -5U5 H18 H H 0 -66.725 -27.537 80.284 -5U5 H19 H H 0 -66.736 -31.557 80.015 -5U5 H20 H H 0 -70.417 -30.052 75.766 -5U5 H21 H H 0 -72.718 -30.186 77.218 -5U5 H22 H H 0 -73.178 -31.691 77.385 -5U5 H24 H H 0 -74.791 -30.161 76.185 -5U5 H25 H H 0 -74.946 -30.609 74.666 -5U5 H26 H H 0 -74.056 -29.341 75.033 -5U5 H27 H H 0 -73.669 -32.419 74.044 -5U5 H28 H H 0 -74.154 -32.826 75.508 -5U5 H29 H H 0 -72.624 -33.001 75.095 +5U5 C4 C1 C CR16 0 -62.860 -30.729 78.049 +5U5 C5 C2 C CR56 0 -63.431 -31.629 77.152 +5U5 C6 C3 C CR56 0 -62.582 -32.310 76.257 +5U5 C8 C4 C CR5 0 -64.651 -33.146 75.817 +5U5 N12 N1 N NH1 0 -67.127 -32.546 77.267 +5U5 C13 C5 C CR6 0 -66.281 -30.508 78.244 +5U5 C15 C6 C CR16 0 -66.997 -29.507 80.315 +5U5 C17 C7 C CR16 0 -66.023 -28.144 78.626 +5U5 C20 C8 C CR16 0 -69.459 -33.203 77.531 +5U5 C21 C9 C CR16 0 -70.816 -32.940 77.433 +5U5 C22 C10 C CR6 0 -71.281 -31.726 76.944 +5U5 C24 C11 C CR16 0 -68.989 -31.029 76.661 +5U5 C26 C12 C CSP 0 -58.108 -30.598 77.145 +5U5 O28 O1 O O 0 -56.384 -29.392 78.105 +5U5 C27 C13 C C 0 -56.727 -30.150 77.196 +5U5 N29 N2 N NH1 0 -55.909 -30.600 76.213 +5U5 C35 C14 C CH2 0 -54.497 -30.241 76.078 +5U5 C34 C15 C CH3 0 -54.301 -29.097 75.135 +5U5 C25 C16 C CSP 0 -59.261 -30.911 77.120 +5U5 C2 C17 C CR6 0 -60.667 -31.183 77.116 +5U5 C3 C18 C CR16 0 -61.209 -32.096 76.212 +5U5 N7 N3 N NH1 0 -63.342 -33.174 75.461 +5U5 O10 O2 O O 0 -65.540 -33.831 75.293 +5U5 C9 C19 C CR5 0 -64.802 -32.106 76.896 +5U5 C1 C20 C CR16 0 -61.494 -30.505 78.015 +5U5 C11 C21 C C 0 -66.071 -31.719 77.394 +5U5 C18 C22 C CR16 0 -65.845 -29.258 77.823 +5U5 C16 C23 C CR16 0 -66.593 -28.271 79.870 +5U5 C14 C24 C CR16 0 -66.824 -30.626 79.518 +5U5 C19 C25 C CR6 0 -68.526 -32.257 77.124 +5U5 C23 C26 C CR16 0 -70.345 -30.778 76.562 +5U5 C30 C27 C CH2 0 -72.763 -31.423 76.840 +5U5 N31 N4 N N30 0 -73.209 -31.136 75.432 +5U5 C33 C28 C CH3 0 -74.144 -29.984 75.346 +5U5 C32 C29 C CH3 0 -73.746 -32.340 74.750 +5U5 H1 H1 H H 0 -63.398 -30.267 78.663 +5U5 H30 H30 H H 0 -66.934 -33.435 77.306 +5U5 H2 H2 H H 0 -67.388 -29.596 81.169 +5U5 H3 H3 H H 0 -65.746 -27.296 78.320 +5U5 H4 H4 H H 0 -69.166 -34.035 77.863 +5U5 H5 H5 H H 0 -71.434 -33.600 77.702 +5U5 H6 H6 H H 0 -68.376 -30.372 76.382 +5U5 H7 H7 H H 0 -56.234 -31.142 75.611 +5U5 H8 H8 H H 0 -54.131 -30.003 76.957 +5U5 H9 H9 H H 0 -53.999 -31.018 75.746 +5U5 H10 H10 H H 0 -53.353 -28.880 75.078 +5U5 H11 H11 H H 0 -54.792 -28.320 75.459 +5U5 H12 H12 H H 0 -54.631 -29.343 74.252 +5U5 H13 H13 H H 0 -60.665 -32.549 75.609 +5U5 H14 H14 H H 0 -63.018 -33.669 74.821 +5U5 H16 H16 H H 0 -61.114 -29.888 78.618 +5U5 H17 H17 H H 0 -65.463 -29.159 76.967 +5U5 H18 H18 H H 0 -66.707 -27.511 80.418 +5U5 H19 H19 H H 0 -67.111 -31.468 79.829 +5U5 H20 H20 H H 0 -70.636 -29.945 76.228 +5U5 H21 H21 H H 0 -72.956 -30.639 77.419 +5U5 H22 H22 H H 0 -73.280 -32.191 77.206 +5U5 H24 H24 H H 0 -73.726 -29.191 75.733 +5U5 H25 H25 H H 0 -74.967 -30.184 75.834 +5U5 H26 H26 H H 0 -74.359 -29.802 74.411 +5U5 H27 H27 H H 0 -73.982 -32.121 73.828 +5U5 H28 H28 H H 0 -74.541 -32.663 75.218 +5U5 H29 H29 H H 0 -73.069 -33.043 74.744 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5U5 C4 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|C<2>,1|N<3>,3|C<3>} +5U5 C5 C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]C){1|C<3>,1|O<1>,3|H<1>} +5U5 C6 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(N[5]C[5]H){1|C<2>,1|H<1>,1|O<1>,2|C<3>} +5U5 C8 C[5](C[5]C[5,6a]C)(N[5]C[5,6a]H)(O){2|C<3>} +5U5 N12 N(C[6a]C[6a]2)(CC[6a]C[5])(H) +5U5 C13 C[6a](C[6a]C[6a]H)2(CC[5]N){1|C<3>,2|H<1>} +5U5 C15 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +5U5 C17 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +5U5 C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +5U5 C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +5U5 C22 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +5U5 C24 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +5U5 C26 C(CC[6a])(CNO) +5U5 O28 O(CCN) +5U5 C27 C(NCH)(CC)(O) +5U5 N29 N(CCHH)(CCO)(H) +5U5 C35 C(CH3)(NCH)(H)2 +5U5 C34 C(CHHN)(H)3 +5U5 C25 C(C[6a]C[6a]2)(CC) +5U5 C2 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC){1|C<3>,1|H<1>,1|N<3>} +5U5 C3 C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +5U5 N7 N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|H<1>,3|C<3>} +5U5 O10 O(C[5]C[5]N[5]) +5U5 C9 C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]N){2|C<3>,2|H<1>} +5U5 C1 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +5U5 C11 C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(NC[6a]H) +5U5 C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +5U5 C16 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +5U5 C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +5U5 C19 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +5U5 C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +5U5 C30 C(C[6a]C[6a]2)(NCC)(H)2 +5U5 N31 N(CC[6a]HH)(CH3)2 +5U5 C33 C(NCC)(H)3 +5U5 C32 C(NCC)(H)3 +5U5 H1 H(C[6a]C[5,6a]C[6a]) +5U5 H30 H(NC[6a]C) +5U5 H2 H(C[6a]C[6a]2) +5U5 H3 H(C[6a]C[6a]2) +5U5 H4 H(C[6a]C[6a]2) +5U5 H5 H(C[6a]C[6a]2) +5U5 H6 H(C[6a]C[6a]2) +5U5 H7 H(NCC) +5U5 H8 H(CCHN) +5U5 H9 H(CCHN) +5U5 H10 H(CCHH) +5U5 H11 H(CCHH) +5U5 H12 H(CCHH) +5U5 H13 H(C[6a]C[5,6a]C[6a]) +5U5 H14 H(N[5]C[5,6a]C[5]) +5U5 H16 H(C[6a]C[6a]2) +5U5 H17 H(C[6a]C[6a]2) +5U5 H18 H(C[6a]C[6a]2) +5U5 H19 H(C[6a]C[6a]2) +5U5 H20 H(C[6a]C[6a]2) +5U5 H21 H(CC[6a]HN) +5U5 H22 H(CC[6a]HN) +5U5 H24 H(CHHN) +5U5 H25 H(CHHN) +5U5 H26 H(CHHN) +5U5 H27 H(CHHN) +5U5 H28 H(CHHN) +5U5 H29 H(CHHN) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5U5 C35 C34 SINGLE n 1.499 0.0200 1.499 0.0200 -5U5 C17 C18 DOUBLE y 1.384 0.0100 1.384 0.0100 -5U5 C13 C18 SINGLE y 1.386 0.0100 1.386 0.0100 -5U5 C17 C16 SINGLE y 1.376 0.0124 1.376 0.0124 -5U5 N31 C32 SINGLE n 1.461 0.0111 1.461 0.0111 -5U5 O28 C27 DOUBLE n 1.227 0.0100 1.227 0.0100 -5U5 C26 C27 SINGLE n 1.421 0.0100 1.421 0.0100 -5U5 C27 N29 SINGLE n 1.345 0.0116 1.345 0.0116 -5U5 C26 C25 TRIPLE n 1.195 0.0107 1.195 0.0107 -5U5 C25 C2 SINGLE n 1.437 0.0100 1.437 0.0100 -5U5 C2 C3 DOUBLE y 1.390 0.0160 1.390 0.0160 -5U5 C2 C1 SINGLE y 1.407 0.0100 1.407 0.0100 -5U5 C6 C3 SINGLE y 1.383 0.0125 1.383 0.0125 -5U5 C4 C1 DOUBLE y 1.385 0.0129 1.385 0.0129 -5U5 N29 C35 SINGLE n 1.455 0.0103 1.455 0.0103 -5U5 C5 C6 DOUBLE y 1.405 0.0100 1.405 0.0100 -5U5 C6 N7 SINGLE n 1.402 0.0100 1.402 0.0100 -5U5 C4 C5 SINGLE y 1.389 0.0100 1.389 0.0100 -5U5 C5 C9 SINGLE n 1.465 0.0100 1.465 0.0100 -5U5 C8 N7 SINGLE n 1.357 0.0100 1.357 0.0100 -5U5 C8 C9 SINGLE n 1.501 0.0100 1.501 0.0100 -5U5 C8 O10 DOUBLE n 1.232 0.0100 1.232 0.0100 -5U5 C9 C11 DOUBLE n 1.394 0.0137 1.394 0.0137 -5U5 C13 C11 SINGLE n 1.486 0.0110 1.486 0.0110 -5U5 N12 C11 SINGLE n 1.342 0.0161 1.342 0.0161 -5U5 C13 C14 DOUBLE y 1.386 0.0100 1.386 0.0100 -5U5 C15 C16 DOUBLE y 1.376 0.0114 1.376 0.0114 -5U5 N12 C19 SINGLE n 1.425 0.0100 1.425 0.0100 -5U5 C24 C23 DOUBLE y 1.383 0.0100 1.383 0.0100 -5U5 C24 C19 SINGLE y 1.386 0.0100 1.386 0.0100 -5U5 C22 C23 SINGLE y 1.386 0.0100 1.386 0.0100 -5U5 C20 C19 DOUBLE y 1.386 0.0100 1.386 0.0100 -5U5 C20 C21 SINGLE y 1.383 0.0100 1.383 0.0100 -5U5 C21 C22 DOUBLE y 1.386 0.0100 1.386 0.0100 -5U5 C22 C30 SINGLE n 1.510 0.0100 1.510 0.0100 -5U5 C30 N31 SINGLE n 1.464 0.0138 1.464 0.0138 -5U5 N31 C33 SINGLE n 1.461 0.0111 1.461 0.0111 -5U5 C15 C14 SINGLE y 1.384 0.0100 1.384 0.0100 -5U5 C4 H1 SINGLE n 1.082 0.0130 0.943 0.0183 -5U5 N12 H30 SINGLE n 1.016 0.0100 0.911 0.0200 -5U5 C15 H2 SINGLE n 1.082 0.0130 0.943 0.0180 -5U5 C17 H3 SINGLE n 1.082 0.0130 0.943 0.0180 -5U5 C20 H4 SINGLE n 1.082 0.0130 0.942 0.0183 -5U5 C21 H5 SINGLE n 1.082 0.0130 0.943 0.0173 -5U5 C24 H6 SINGLE n 1.082 0.0130 0.942 0.0183 -5U5 N29 H7 SINGLE n 1.016 0.0100 0.872 0.0200 -5U5 C35 H8 SINGLE n 1.089 0.0100 0.981 0.0142 -5U5 C35 H9 SINGLE n 1.089 0.0100 0.981 0.0142 -5U5 C34 H10 SINGLE n 1.089 0.0100 0.971 0.0145 -5U5 C34 H11 SINGLE n 1.089 0.0100 0.971 0.0145 -5U5 C34 H12 SINGLE n 1.089 0.0100 0.971 0.0145 -5U5 C3 H13 SINGLE n 1.082 0.0130 0.943 0.0200 -5U5 N7 H14 SINGLE n 1.016 0.0100 0.873 0.0106 -5U5 C1 H16 SINGLE n 1.082 0.0130 0.944 0.0128 -5U5 C18 H17 SINGLE n 1.082 0.0130 0.941 0.0168 -5U5 C16 H18 SINGLE n 1.082 0.0130 0.944 0.0161 -5U5 C14 H19 SINGLE n 1.082 0.0130 0.941 0.0168 -5U5 C23 H20 SINGLE n 1.082 0.0130 0.943 0.0173 -5U5 C30 H21 SINGLE n 1.089 0.0100 0.981 0.0172 -5U5 C30 H22 SINGLE n 1.089 0.0100 0.981 0.0172 -5U5 C33 H24 SINGLE n 1.089 0.0100 0.977 0.0113 -5U5 C33 H25 SINGLE n 1.089 0.0100 0.977 0.0113 -5U5 C33 H26 SINGLE n 1.089 0.0100 0.977 0.0113 -5U5 C32 H27 SINGLE n 1.089 0.0100 0.977 0.0113 -5U5 C32 H28 SINGLE n 1.089 0.0100 0.977 0.0113 -5U5 C32 H29 SINGLE n 1.089 0.0100 0.977 0.0113 +5U5 C35 C34 SINGLE n 1.494 0.0200 1.494 0.0200 +5U5 C17 C18 DOUBLE y 1.385 0.0100 1.385 0.0100 +5U5 C13 C18 SINGLE y 1.387 0.0100 1.387 0.0100 +5U5 C17 C16 SINGLE y 1.376 0.0151 1.376 0.0151 +5U5 N31 C32 SINGLE n 1.459 0.0155 1.459 0.0155 +5U5 O28 C27 DOUBLE n 1.225 0.0200 1.225 0.0200 +5U5 C26 C27 SINGLE n 1.452 0.0108 1.452 0.0108 +5U5 C27 N29 SINGLE n 1.345 0.0141 1.345 0.0141 +5U5 C26 C25 TRIPLE n 1.195 0.0100 1.195 0.0100 +5U5 C25 C2 SINGLE n 1.433 0.0100 1.433 0.0100 +5U5 C2 C3 DOUBLE y 1.398 0.0200 1.398 0.0200 +5U5 C2 C1 SINGLE y 1.400 0.0100 1.400 0.0100 +5U5 C6 C3 SINGLE y 1.388 0.0124 1.388 0.0124 +5U5 C4 C1 DOUBLE y 1.388 0.0115 1.388 0.0115 +5U5 N29 C35 SINGLE n 1.458 0.0123 1.458 0.0123 +5U5 C5 C6 DOUBLE y 1.406 0.0100 1.406 0.0100 +5U5 C6 N7 SINGLE n 1.401 0.0100 1.401 0.0100 +5U5 C4 C5 SINGLE y 1.390 0.0100 1.390 0.0100 +5U5 C5 C9 SINGLE n 1.467 0.0100 1.467 0.0100 +5U5 C8 N7 SINGLE n 1.358 0.0100 1.358 0.0100 +5U5 C8 C9 SINGLE n 1.504 0.0100 1.504 0.0100 +5U5 C8 O10 DOUBLE n 1.238 0.0155 1.238 0.0155 +5U5 C9 C11 DOUBLE n 1.375 0.0200 1.375 0.0200 +5U5 C13 C11 SINGLE n 1.486 0.0100 1.486 0.0100 +5U5 N12 C11 SINGLE n 1.336 0.0101 1.336 0.0101 +5U5 C13 C14 DOUBLE y 1.387 0.0100 1.387 0.0100 +5U5 C15 C16 DOUBLE y 1.376 0.0130 1.376 0.0130 +5U5 N12 C19 SINGLE n 1.425 0.0100 1.425 0.0100 +5U5 C24 C23 DOUBLE y 1.384 0.0100 1.384 0.0100 +5U5 C24 C19 SINGLE y 1.387 0.0100 1.387 0.0100 +5U5 C22 C23 SINGLE y 1.388 0.0100 1.388 0.0100 +5U5 C20 C19 DOUBLE y 1.387 0.0100 1.387 0.0100 +5U5 C20 C21 SINGLE y 1.384 0.0100 1.384 0.0100 +5U5 C21 C22 DOUBLE y 1.388 0.0100 1.388 0.0100 +5U5 C22 C30 SINGLE n 1.513 0.0116 1.513 0.0116 +5U5 C30 N31 SINGLE n 1.462 0.0187 1.462 0.0187 +5U5 N31 C33 SINGLE n 1.459 0.0155 1.459 0.0155 +5U5 C15 C14 SINGLE y 1.385 0.0100 1.385 0.0100 +5U5 C4 H1 SINGLE n 1.085 0.0150 0.942 0.0176 +5U5 N12 H30 SINGLE n 1.013 0.0120 0.908 0.0200 +5U5 C15 H2 SINGLE n 1.085 0.0150 0.943 0.0175 +5U5 C17 H3 SINGLE n 1.085 0.0150 0.943 0.0175 +5U5 C20 H4 SINGLE n 1.085 0.0150 0.942 0.0183 +5U5 C21 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +5U5 C24 H6 SINGLE n 1.085 0.0150 0.942 0.0183 +5U5 N29 H7 SINGLE n 1.013 0.0120 0.871 0.0200 +5U5 C35 H8 SINGLE n 1.092 0.0100 0.981 0.0158 +5U5 C35 H9 SINGLE n 1.092 0.0100 0.981 0.0158 +5U5 C34 H10 SINGLE n 1.092 0.0100 0.974 0.0137 +5U5 C34 H11 SINGLE n 1.092 0.0100 0.974 0.0137 +5U5 C34 H12 SINGLE n 1.092 0.0100 0.974 0.0137 +5U5 C3 H13 SINGLE n 1.085 0.0150 0.930 0.0100 +5U5 N7 H14 SINGLE n 1.013 0.0120 0.871 0.0119 +5U5 C1 H16 SINGLE n 1.085 0.0150 0.943 0.0151 +5U5 C18 H17 SINGLE n 1.085 0.0150 0.942 0.0169 +5U5 C16 H18 SINGLE n 1.085 0.0150 0.944 0.0170 +5U5 C14 H19 SINGLE n 1.085 0.0150 0.942 0.0169 +5U5 C23 H20 SINGLE n 1.085 0.0150 0.944 0.0143 +5U5 C30 H21 SINGLE n 1.092 0.0100 0.991 0.0200 +5U5 C30 H22 SINGLE n 1.092 0.0100 0.991 0.0200 +5U5 C33 H24 SINGLE n 1.092 0.0100 0.974 0.0200 +5U5 C33 H25 SINGLE n 1.092 0.0100 0.974 0.0200 +5U5 C33 H26 SINGLE n 1.092 0.0100 0.974 0.0200 +5U5 C32 H27 SINGLE n 1.092 0.0100 0.974 0.0200 +5U5 C32 H28 SINGLE n 1.092 0.0100 0.974 0.0200 +5U5 C32 H29 SINGLE n 1.092 0.0100 0.974 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -167,116 +236,117 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5U5 C1 C4 C5 118.693 1.50 -5U5 C1 C4 H1 120.801 1.50 -5U5 C5 C4 H1 120.506 1.50 -5U5 C6 C5 C4 118.793 1.50 -5U5 C6 C5 C9 107.068 1.50 -5U5 C4 C5 C9 134.139 1.70 -5U5 C3 C6 C5 121.798 1.50 -5U5 C3 C6 N7 129.071 2.04 -5U5 C5 C6 N7 109.130 1.50 -5U5 N7 C8 C9 106.887 1.50 -5U5 N7 C8 O10 125.259 1.50 -5U5 C9 C8 O10 127.854 1.50 -5U5 C11 N12 C19 126.883 2.65 -5U5 C11 N12 H30 116.642 2.33 -5U5 C19 N12 H30 116.475 2.51 -5U5 C18 C13 C11 120.432 1.50 -5U5 C18 C13 C14 119.135 1.50 -5U5 C11 C13 C14 120.432 1.50 -5U5 C16 C15 C14 120.212 1.50 -5U5 C16 C15 H2 119.939 1.50 -5U5 C14 C15 H2 119.849 1.50 -5U5 C18 C17 C16 120.212 1.50 -5U5 C18 C17 H3 119.849 1.50 -5U5 C16 C17 H3 119.939 1.50 -5U5 C19 C20 C21 119.967 1.50 -5U5 C19 C20 H4 119.919 1.50 -5U5 C21 C20 H4 120.120 1.50 -5U5 C20 C21 C22 121.198 1.50 -5U5 C20 C21 H5 119.297 1.50 -5U5 C22 C21 H5 119.506 1.50 -5U5 C23 C22 C21 118.381 1.50 -5U5 C23 C22 C30 120.809 1.50 -5U5 C21 C22 C30 120.809 1.50 -5U5 C23 C24 C19 119.967 1.50 -5U5 C23 C24 H6 120.120 1.50 -5U5 C19 C24 H6 119.919 1.50 -5U5 C27 C26 C25 176.276 2.23 -5U5 O28 C27 C26 119.477 3.00 -5U5 O28 C27 N29 124.164 1.50 -5U5 C26 C27 N29 116.359 3.00 -5U5 C27 N29 C35 122.206 1.50 -5U5 C27 N29 H7 119.241 1.94 -5U5 C35 N29 H7 118.553 1.83 -5U5 C34 C35 N29 111.585 1.53 -5U5 C34 C35 H8 109.375 1.50 -5U5 C34 C35 H9 109.375 1.50 -5U5 N29 C35 H8 109.102 1.50 -5U5 N29 C35 H9 109.102 1.50 -5U5 H8 C35 H9 108.054 1.50 -5U5 C35 C34 H10 109.548 1.50 -5U5 C35 C34 H11 109.548 1.50 -5U5 C35 C34 H12 109.548 1.50 -5U5 H10 C34 H11 109.415 1.50 -5U5 H10 C34 H12 109.415 1.50 -5U5 H11 C34 H12 109.415 1.50 -5U5 C26 C25 C2 176.823 1.86 -5U5 C25 C2 C3 119.289 1.50 -5U5 C25 C2 C1 120.160 1.50 -5U5 C3 C2 C1 120.551 1.50 -5U5 C2 C3 C6 119.166 1.50 -5U5 C2 C3 H13 120.224 1.50 -5U5 C6 C3 H13 120.610 1.50 -5U5 C6 N7 C8 111.067 1.50 -5U5 C6 N7 H14 124.550 1.50 -5U5 C8 N7 H14 124.383 1.50 -5U5 C5 C9 C8 105.847 1.50 -5U5 C5 C9 C11 129.710 1.60 -5U5 C8 C9 C11 124.442 2.35 -5U5 C2 C1 C4 120.998 1.50 -5U5 C2 C1 H16 119.792 1.50 -5U5 C4 C1 H16 119.209 1.50 -5U5 C9 C11 C13 122.132 1.50 -5U5 C9 C11 N12 119.978 2.66 -5U5 C13 C11 N12 117.890 3.00 -5U5 C17 C18 C13 120.256 1.50 -5U5 C17 C18 H17 119.743 1.50 -5U5 C13 C18 H17 120.001 1.50 -5U5 C17 C16 C15 119.929 1.50 -5U5 C17 C16 H18 120.035 1.50 -5U5 C15 C16 H18 120.035 1.50 -5U5 C13 C14 C15 120.256 1.50 -5U5 C13 C14 H19 120.001 1.50 -5U5 C15 C14 H19 119.743 1.50 -5U5 N12 C19 C24 120.361 2.39 -5U5 N12 C19 C20 120.361 2.39 -5U5 C24 C19 C20 119.279 1.50 -5U5 C24 C23 C22 121.198 1.50 -5U5 C24 C23 H20 119.297 1.50 -5U5 C22 C23 H20 119.506 1.50 -5U5 C22 C30 N31 113.924 1.71 -5U5 C22 C30 H21 108.961 1.50 -5U5 C22 C30 H22 108.961 1.50 -5U5 N31 C30 H21 109.202 1.50 -5U5 N31 C30 H22 109.202 1.50 -5U5 H21 C30 H22 107.928 1.50 -5U5 C32 N31 C30 110.748 1.50 -5U5 C32 N31 C33 109.961 1.50 -5U5 C30 N31 C33 110.748 1.50 -5U5 N31 C33 H24 109.500 1.50 -5U5 N31 C33 H25 109.500 1.50 -5U5 N31 C33 H26 109.500 1.50 -5U5 H24 C33 H25 109.408 1.50 -5U5 H24 C33 H26 109.408 1.50 -5U5 H25 C33 H26 109.408 1.50 -5U5 N31 C32 H27 109.500 1.50 -5U5 N31 C32 H28 109.500 1.50 -5U5 N31 C32 H29 109.500 1.50 -5U5 H27 C32 H28 109.408 1.50 -5U5 H27 C32 H29 109.408 1.50 -5U5 H28 C32 H29 109.408 1.50 +5U5 C1 C4 C5 119.051 1.50 +5U5 C1 C4 H1 120.702 1.50 +5U5 C5 C4 H1 120.247 1.50 +5U5 C6 C5 C4 118.977 1.50 +5U5 C6 C5 C9 107.053 1.50 +5U5 C4 C5 C9 133.970 2.68 +5U5 C3 C6 C5 122.013 1.50 +5U5 C3 C6 N7 128.997 3.00 +5U5 C5 C6 N7 108.990 1.50 +5U5 N7 C8 C9 106.998 1.50 +5U5 N7 C8 O10 124.957 1.50 +5U5 C9 C8 O10 128.045 1.50 +5U5 C11 N12 C19 126.278 3.00 +5U5 C11 N12 H30 117.105 3.00 +5U5 C19 N12 H30 116.617 3.00 +5U5 C18 C13 C11 120.433 1.50 +5U5 C18 C13 C14 119.134 1.50 +5U5 C11 C13 C14 120.433 1.50 +5U5 C16 C15 C14 120.237 1.50 +5U5 C16 C15 H2 119.937 1.50 +5U5 C14 C15 H2 119.827 1.50 +5U5 C18 C17 C16 120.237 1.50 +5U5 C18 C17 H3 119.827 1.50 +5U5 C16 C17 H3 119.937 1.50 +5U5 C19 C20 C21 120.005 1.50 +5U5 C19 C20 H4 119.887 1.50 +5U5 C21 C20 H4 120.110 1.50 +5U5 C20 C21 C22 121.183 1.50 +5U5 C20 C21 H5 119.300 1.50 +5U5 C22 C21 H5 119.517 1.50 +5U5 C23 C22 C21 118.392 1.50 +5U5 C23 C22 C30 120.804 1.50 +5U5 C21 C22 C30 120.804 1.50 +5U5 C23 C24 C19 120.005 1.50 +5U5 C23 C24 H6 120.110 1.50 +5U5 C19 C24 H6 119.887 1.50 +5U5 C27 C26 C25 180.000 3.00 +5U5 O28 C27 C26 119.553 1.50 +5U5 O28 C27 N29 123.954 1.50 +5U5 C26 C27 N29 116.494 3.00 +5U5 C27 N29 C35 122.466 1.63 +5U5 C27 N29 H7 119.051 3.00 +5U5 C35 N29 H7 118.484 3.00 +5U5 C34 C35 N29 111.463 3.00 +5U5 C34 C35 H8 109.303 1.78 +5U5 C34 C35 H9 109.303 1.78 +5U5 N29 C35 H8 109.275 1.50 +5U5 N29 C35 H9 109.275 1.50 +5U5 H8 C35 H9 108.050 1.50 +5U5 C35 C34 H10 109.516 1.50 +5U5 C35 C34 H11 109.516 1.50 +5U5 C35 C34 H12 109.516 1.50 +5U5 H10 C34 H11 109.405 1.50 +5U5 H10 C34 H12 109.405 1.50 +5U5 H11 C34 H12 109.405 1.50 +5U5 C26 C25 C2 180.000 3.00 +5U5 C25 C2 C3 119.629 1.50 +5U5 C25 C2 C1 119.573 1.50 +5U5 C3 C2 C1 120.798 1.50 +5U5 C2 C3 C6 117.514 1.50 +5U5 C2 C3 H13 120.855 1.50 +5U5 C6 C3 H13 121.631 1.50 +5U5 C6 N7 C8 111.003 1.50 +5U5 C6 N7 H14 124.644 2.65 +5U5 C8 N7 H14 124.352 1.50 +5U5 C5 C9 C8 105.956 1.50 +5U5 C5 C9 C11 129.084 3.00 +5U5 C8 C9 C11 124.960 3.00 +5U5 C2 C1 C4 121.647 1.50 +5U5 C2 C1 H16 119.258 1.50 +5U5 C4 C1 H16 119.095 1.50 +5U5 C9 C11 C13 122.533 1.50 +5U5 C9 C11 N12 119.829 3.00 +5U5 C13 C11 N12 117.638 3.00 +5U5 C17 C18 C13 120.232 1.50 +5U5 C17 C18 H17 119.766 1.50 +5U5 C13 C18 H17 120.002 1.50 +5U5 C17 C16 C15 119.929 1.50 +5U5 C17 C16 H18 120.036 1.50 +5U5 C15 C16 H18 120.036 1.50 +5U5 C13 C14 C15 120.232 1.50 +5U5 C13 C14 H19 120.002 1.50 +5U5 C15 C14 H19 119.766 1.50 +5U5 N12 C19 C24 120.386 3.00 +5U5 N12 C19 C20 120.392 3.00 +5U5 C24 C19 C20 119.227 1.50 +5U5 C24 C23 C22 121.183 1.50 +5U5 C24 C23 H20 119.300 1.50 +5U5 C22 C23 H20 119.517 1.50 +5U5 C22 C30 N31 113.360 1.50 +5U5 C22 C30 H21 108.995 1.50 +5U5 C22 C30 H22 108.995 1.50 +5U5 N31 C30 H21 109.072 1.50 +5U5 N31 C30 H22 109.072 1.50 +5U5 H21 C30 H22 107.886 1.50 +5U5 C32 N31 C30 110.793 1.50 +5U5 C32 N31 C33 110.024 1.50 +5U5 C30 N31 C33 110.793 1.50 +5U5 N31 C33 H24 109.500 1.50 +5U5 N31 C33 H25 109.500 1.50 +5U5 N31 C33 H26 109.500 1.50 +5U5 H24 C33 H25 109.430 1.62 +5U5 H24 C33 H26 109.430 1.62 +5U5 H25 C33 H26 109.430 1.62 +5U5 N31 C32 H27 109.500 1.50 +5U5 N31 C32 H28 109.500 1.50 +5U5 N31 C32 H29 109.500 1.50 +5U5 H27 C32 H28 109.430 1.62 +5U5 H27 C32 H29 109.430 1.62 +5U5 H28 C32 H29 109.430 1.62 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -287,42 +357,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5U5 const_61 C1 C4 C5 C6 0.000 10.0 2 -5U5 const_41 C2 C1 C4 C5 0.000 10.0 2 -5U5 const_35 C30 C22 C23 C24 180.000 10.0 2 -5U5 sp2_sp3_8 C23 C22 C30 N31 -90.000 10.0 6 -5U5 const_27 N12 C19 C24 C23 180.000 10.0 2 -5U5 const_29 C22 C23 C24 C19 0.000 10.0 2 -5U5 other_tor_1 C25 C26 C27 O28 90.000 10.0 1 -5U5 other_tor_3 C2 C25 C26 C27 180.000 10.0 1 -5U5 sp2_sp2_15 O28 C27 N29 C35 0.000 5.0 2 -5U5 sp2_sp3_2 C27 N29 C35 C34 120.000 10.0 6 -5U5 sp3_sp3_1 H10 C34 C35 N29 180.000 10.0 3 -5U5 other_tor_4 C26 C25 C2 C3 90.000 10.0 1 -5U5 const_51 C25 C2 C3 C6 180.000 10.0 2 -5U5 const_46 C4 C1 C2 C25 180.000 10.0 2 -5U5 const_57 C4 C5 C6 C3 0.000 10.0 2 -5U5 sp2_sp2_18 C6 C5 C9 C11 180.000 5.0 2 -5U5 sp2_sp2_23 N12 C11 C9 C5 0.000 5.0 2 -5U5 const_53 C2 C3 C6 C5 0.000 10.0 2 -5U5 sp2_sp2_3 C3 C6 N7 C8 180.000 5.0 2 -5U5 sp3_sp3_17 C22 C30 N31 C32 -60.000 10.0 3 -5U5 sp3_sp3_22 H24 C33 N31 C32 180.000 10.0 3 -5U5 sp3_sp3_10 H27 C32 N31 C30 180.000 10.0 3 -5U5 sp2_sp2_7 O10 C8 N7 C6 180.000 5.0 2 -5U5 sp2_sp2_12 O10 C8 C9 C11 0.000 5.0 2 -5U5 sp2_sp2_29 C9 C11 N12 C19 180.000 5.0 2 -5U5 sp2_sp2_33 C24 C19 N12 C11 180.000 5.0 2 -5U5 sp2_sp2_27 N12 C11 C13 C18 0.000 5.0 2 -5U5 const_sp2_sp2_3 C11 C13 C18 C17 180.000 5.0 2 -5U5 const_67 C11 C13 C14 C15 180.000 10.0 2 -5U5 const_13 C14 C15 C16 C17 0.000 10.0 2 -5U5 const_17 C13 C14 C15 C16 0.000 10.0 2 -5U5 const_sp2_sp2_5 C16 C17 C18 C13 0.000 5.0 2 -5U5 const_sp2_sp2_9 C15 C16 C17 C18 0.000 5.0 2 -5U5 const_23 N12 C19 C20 C21 180.000 10.0 2 -5U5 const_69 C19 C20 C21 C22 0.000 10.0 2 -5U5 const_38 C20 C21 C22 C30 180.000 10.0 2 +5U5 const_0 C1 C4 C5 C6 0.000 0.0 1 +5U5 const_1 C2 C1 C4 C5 0.000 0.0 1 +5U5 const_2 C30 C22 C23 C24 180.000 0.0 1 +5U5 sp2_sp3_1 C23 C22 C30 N31 -90.000 20.0 6 +5U5 const_3 N12 C19 C24 C23 180.000 0.0 1 +5U5 const_4 C22 C23 C24 C19 0.000 0.0 1 +5U5 sp2_sp2_1 O28 C27 N29 C35 0.000 5.0 2 +5U5 sp2_sp3_2 C27 N29 C35 C34 120.000 20.0 6 +5U5 sp3_sp3_1 H10 C34 C35 N29 180.000 10.0 3 +5U5 const_5 C25 C2 C3 C6 180.000 0.0 1 +5U5 const_6 C4 C1 C2 C25 180.000 0.0 1 +5U5 const_7 C4 C5 C6 C3 0.000 0.0 1 +5U5 sp2_sp2_2 C6 C5 C9 C11 180.000 5.0 1 +5U5 sp2_sp2_3 N12 C11 C9 C5 0.000 5.0 2 +5U5 const_8 C2 C3 C6 C5 0.000 0.0 1 +5U5 sp2_sp2_4 C3 C6 N7 C8 180.000 5.0 1 +5U5 sp3_sp3_2 C22 C30 N31 C32 -60.000 10.0 3 +5U5 sp3_sp3_3 H24 C33 N31 C32 180.000 10.0 3 +5U5 sp3_sp3_4 H27 C32 N31 C30 180.000 10.0 3 +5U5 sp2_sp2_5 O10 C8 N7 C6 180.000 5.0 1 +5U5 sp2_sp2_6 O10 C8 C9 C11 0.000 5.0 1 +5U5 sp2_sp2_7 C9 C11 N12 C19 180.000 5.0 2 +5U5 sp2_sp2_8 C24 C19 N12 C11 180.000 5.0 2 +5U5 sp2_sp2_9 N12 C11 C13 C18 0.000 5.0 2 +5U5 const_9 C11 C13 C18 C17 180.000 0.0 1 +5U5 const_10 C11 C13 C14 C15 180.000 0.0 1 +5U5 const_11 C14 C15 C16 C17 0.000 0.0 1 +5U5 const_12 C13 C14 C15 C16 0.000 0.0 1 +5U5 const_13 C16 C17 C18 C13 0.000 0.0 1 +5U5 const_14 C15 C16 C17 C18 0.000 0.0 1 +5U5 const_15 N12 C19 C20 C21 180.000 0.0 1 +5U5 const_16 C19 C20 C21 C22 0.000 0.0 1 +5U5 const_17 C20 C21 C22 C30 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -331,94 +399,126 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -5U5 chir_1 N31 C30 C32 C33 both +5U5 chir_1 N31 C30 C32 C33 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5U5 plan-1 C1 0.020 -5U5 plan-1 C2 0.020 -5U5 plan-1 C25 0.020 -5U5 plan-1 C3 0.020 -5U5 plan-1 C4 0.020 -5U5 plan-1 C5 0.020 -5U5 plan-1 C6 0.020 -5U5 plan-1 C9 0.020 -5U5 plan-1 H1 0.020 -5U5 plan-1 H13 0.020 -5U5 plan-1 H16 0.020 -5U5 plan-1 N7 0.020 -5U5 plan-2 C19 0.020 -5U5 plan-2 C20 0.020 -5U5 plan-2 C21 0.020 -5U5 plan-2 C22 0.020 -5U5 plan-2 C23 0.020 -5U5 plan-2 C24 0.020 -5U5 plan-2 C30 0.020 -5U5 plan-2 H20 0.020 -5U5 plan-2 H4 0.020 -5U5 plan-2 H5 0.020 -5U5 plan-2 H6 0.020 -5U5 plan-2 N12 0.020 -5U5 plan-3 C11 0.020 -5U5 plan-3 C13 0.020 -5U5 plan-3 C14 0.020 -5U5 plan-3 C15 0.020 -5U5 plan-3 C16 0.020 -5U5 plan-3 C17 0.020 -5U5 plan-3 C18 0.020 -5U5 plan-3 H17 0.020 -5U5 plan-3 H18 0.020 -5U5 plan-3 H19 0.020 -5U5 plan-3 H2 0.020 -5U5 plan-3 H3 0.020 -5U5 plan-4 C8 0.020 -5U5 plan-4 C9 0.020 -5U5 plan-4 N7 0.020 -5U5 plan-4 O10 0.020 -5U5 plan-5 C11 0.020 -5U5 plan-5 C19 0.020 -5U5 plan-5 H30 0.020 -5U5 plan-5 N12 0.020 -5U5 plan-6 C26 0.020 -5U5 plan-6 C27 0.020 -5U5 plan-6 N29 0.020 -5U5 plan-6 O28 0.020 -5U5 plan-7 C27 0.020 -5U5 plan-7 C35 0.020 -5U5 plan-7 H7 0.020 -5U5 plan-7 N29 0.020 -5U5 plan-8 C6 0.020 -5U5 plan-8 C8 0.020 -5U5 plan-8 H14 0.020 -5U5 plan-8 N7 0.020 -5U5 plan-9 C11 0.020 -5U5 plan-9 C5 0.020 -5U5 plan-9 C8 0.020 -5U5 plan-9 C9 0.020 -5U5 plan-10 C11 0.020 -5U5 plan-10 C13 0.020 -5U5 plan-10 C9 0.020 -5U5 plan-10 N12 0.020 +5U5 plan-1 C1 0.020 +5U5 plan-1 C2 0.020 +5U5 plan-1 C25 0.020 +5U5 plan-1 C3 0.020 +5U5 plan-1 C4 0.020 +5U5 plan-1 C5 0.020 +5U5 plan-1 C6 0.020 +5U5 plan-1 C9 0.020 +5U5 plan-1 H1 0.020 +5U5 plan-1 H13 0.020 +5U5 plan-1 H16 0.020 +5U5 plan-1 N7 0.020 +5U5 plan-2 C19 0.020 +5U5 plan-2 C20 0.020 +5U5 plan-2 C21 0.020 +5U5 plan-2 C22 0.020 +5U5 plan-2 C23 0.020 +5U5 plan-2 C24 0.020 +5U5 plan-2 C30 0.020 +5U5 plan-2 H20 0.020 +5U5 plan-2 H4 0.020 +5U5 plan-2 H5 0.020 +5U5 plan-2 H6 0.020 +5U5 plan-2 N12 0.020 +5U5 plan-3 C11 0.020 +5U5 plan-3 C13 0.020 +5U5 plan-3 C14 0.020 +5U5 plan-3 C15 0.020 +5U5 plan-3 C16 0.020 +5U5 plan-3 C17 0.020 +5U5 plan-3 C18 0.020 +5U5 plan-3 H17 0.020 +5U5 plan-3 H18 0.020 +5U5 plan-3 H19 0.020 +5U5 plan-3 H2 0.020 +5U5 plan-3 H3 0.020 +5U5 plan-4 C8 0.020 +5U5 plan-4 C9 0.020 +5U5 plan-4 N7 0.020 +5U5 plan-4 O10 0.020 +5U5 plan-5 C11 0.020 +5U5 plan-5 C19 0.020 +5U5 plan-5 H30 0.020 +5U5 plan-5 N12 0.020 +5U5 plan-6 C26 0.020 +5U5 plan-6 C27 0.020 +5U5 plan-6 N29 0.020 +5U5 plan-6 O28 0.020 +5U5 plan-7 C27 0.020 +5U5 plan-7 C35 0.020 +5U5 plan-7 H7 0.020 +5U5 plan-7 N29 0.020 +5U5 plan-8 C6 0.020 +5U5 plan-8 C8 0.020 +5U5 plan-8 H14 0.020 +5U5 plan-8 N7 0.020 +5U5 plan-9 C11 0.020 +5U5 plan-9 C5 0.020 +5U5 plan-9 C8 0.020 +5U5 plan-9 C9 0.020 +5U5 plan-10 C11 0.020 +5U5 plan-10 C13 0.020 +5U5 plan-10 C9 0.020 +5U5 plan-10 N12 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5U5 ring-1 C4 YES +5U5 ring-1 C5 YES +5U5 ring-1 C6 YES +5U5 ring-1 C2 YES +5U5 ring-1 C3 YES +5U5 ring-1 C1 YES +5U5 ring-2 C20 YES +5U5 ring-2 C21 YES +5U5 ring-2 C22 YES +5U5 ring-2 C24 YES +5U5 ring-2 C19 YES +5U5 ring-2 C23 YES +5U5 ring-3 C5 NO +5U5 ring-3 C6 NO +5U5 ring-3 C8 NO +5U5 ring-3 N7 NO +5U5 ring-3 C9 NO +5U5 ring-4 C13 YES +5U5 ring-4 C15 YES +5U5 ring-4 C17 YES +5U5 ring-4 C18 YES +5U5 ring-4 C16 YES +5U5 ring-4 C14 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5U5 InChI InChI 1.03 InChI=1S/C29H28N4O2/c1-4-30-26(34)17-13-20-12-16-24-25(18-20)32-29(35)27(24)28(22-8-6-5-7-9-22)31-23-14-10-21(11-15-23)19-33(2)3/h5-12,14-16,18,31H,4,19H2,1-3H3,(H,30,34)(H,32,35)/b28-27- -5U5 InChIKey InChI 1.03 FLBNLJLONKAPLR-DQSJHHFOSA-N -5U5 SMILES_CANONICAL CACTVS 3.385 CCNC(=O)C#Cc1ccc\2c(NC(=O)C\2=C(\Nc3ccc(CN(C)C)cc3)c4ccccc4)c1 -5U5 SMILES CACTVS 3.385 CCNC(=O)C#Cc1ccc2c(NC(=O)C2=C(Nc3ccc(CN(C)C)cc3)c4ccccc4)c1 -5U5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 CCNC(=O)C#Cc1ccc\2c(c1)NC(=O)/C2=C(/c3ccccc3)\Nc4ccc(cc4)CN(C)C -5U5 SMILES "OpenEye OEToolkits" 2.0.4 CCNC(=O)C#Cc1ccc2c(c1)NC(=O)C2=C(c3ccccc3)Nc4ccc(cc4)CN(C)C +5U5 InChI InChI 1.03 "InChI=1S/C29H28N4O2/c1-4-30-26(34)17-13-20-12-16-24-25(18-20)32-29(35)27(24)28(22-8-6-5-7-9-22)31-23-14-10-21(11-15-23)19-33(2)3/h5-12,14-16,18,31H,4,19H2,1-3H3,(H,30,34)(H,32,35)/b28-27-" +5U5 InChIKey InChI 1.03 FLBNLJLONKAPLR-DQSJHHFOSA-N +5U5 SMILES_CANONICAL CACTVS 3.385 "CCNC(=O)C#Cc1ccc\2c(NC(=O)C\2=C(\Nc3ccc(CN(C)C)cc3)c4ccccc4)c1" +5U5 SMILES CACTVS 3.385 "CCNC(=O)C#Cc1ccc2c(NC(=O)C2=C(Nc3ccc(CN(C)C)cc3)c4ccccc4)c1" +5U5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCNC(=O)C#Cc1ccc\2c(c1)NC(=O)/C2=C(/c3ccccc3)\Nc4ccc(cc4)CN(C)C" +5U5 SMILES "OpenEye OEToolkits" 2.0.4 "CCNC(=O)C#Cc1ccc2c(c1)NC(=O)C2=C(c3ccccc3)Nc4ccc(cc4)CN(C)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5U5 acedrg 243 "dictionary generator" -5U5 acedrg_database 11 "data source" -5U5 rdkit 2017.03.2 "Chemoinformatics tool" -5U5 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5U5 acedrg 326 "dictionary generator" +5U5 acedrg_database 12 "data source" +5U5 rdkit 2023.03.3 "Chemoinformatics tool" +5U5 servalcat 0.4.120 'optimization tool' diff --git a/5/5UY.cif b/5/5UY.cif index 23e01a5be..656edcc82 100644 --- a/5/5UY.cif +++ b/5/5UY.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,123 +7,176 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5UY 5UY "methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(2~{R})-morpholin-2-yl]methylamino]pyridine-3-carboxylate" NON-POLYMER 46 27 . -# +5UY 5UY "methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(2~{R})-morpholin-2-yl]methylamino]pyridine-3-carboxylate" NON-POLYMER 46 27 . + data_comp_5UY -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5UY C1 C CR16 0 18.119 0.147 9.318 -5UY O1 O O 0 20.413 -2.210 10.219 -5UY C2 C CR6 0 15.846 -0.272 9.436 -5UY O2 O O2 0 20.462 -1.299 8.171 -5UY C3 C CR16 0 16.062 -1.655 9.485 -5UY C4 C CR6 0 17.378 -2.143 9.450 -5UY C5 C CH2 0 17.099 -4.372 10.537 -5UY C6 C CH1 0 17.653 -4.054 11.912 -5UY C7 C CH2 0 18.339 -5.122 13.924 -5UY C8 C CH2 0 17.499 -4.172 14.745 -5UY N1 N NH1 0 17.617 -3.494 9.498 -5UY C9 C CH2 0 16.751 -3.115 12.697 -5UY C13 C CR16 0 12.207 -0.247 9.861 -5UY C10 C CR6 0 13.525 -0.073 10.335 -5UY C11 C CR16 0 12.792 -0.527 12.462 -5UY C12 C CR6 0 11.500 -0.698 11.994 -5UY C14 C CSP 0 10.390 -1.034 12.863 -5UY C15 C C 0 19.866 -1.627 9.318 -5UY C16 C CH3 0 21.635 -0.452 8.271 -5UY N2 N NT1 0 17.293 -2.895 14.044 -5UY C C CR6 0 18.439 -1.206 9.362 -5UY O O O2 0 17.806 -5.291 12.615 -5UY N N NRD6 0 16.859 0.607 9.354 -5UY N3 N NH1 0 14.553 0.247 9.474 -5UY N5 N NRD6 0 11.210 -0.558 10.700 -5UY N4 N NRD6 0 13.799 -0.216 11.636 -5UY N6 N NSP 0 9.536 -1.309 13.582 -5UY H1 H H 0 18.813 0.772 9.261 -5UY H2 H H 0 15.337 -2.256 9.545 -5UY H3 H H 0 16.121 -4.300 10.558 -5UY H4 H H 0 17.329 -5.298 10.306 -5UY H5 H H 0 18.541 -3.631 11.810 -5UY H6 H H 0 19.251 -4.774 13.861 -5UY H7 H H 0 18.376 -5.990 14.374 -5UY H8 H H 0 16.624 -4.587 14.929 -5UY H9 H H 0 17.945 -4.003 15.606 -5UY H10 H H 0 18.100 -3.853 8.856 -5UY H11 H H 0 15.852 -3.499 12.770 -5UY H12 H H 0 16.679 -2.255 12.235 -5UY H13 H H 0 12.020 -0.145 8.945 -5UY H14 H H 0 12.974 -0.631 13.380 -5UY H15 H H 0 22.322 -0.910 8.782 -5UY H16 H H 0 21.399 0.378 8.714 -5UY H17 H H 0 21.968 -0.261 7.380 -5UY H18 H H 0 18.071 -2.472 13.982 -5UY H20 H H 0 14.369 0.853 8.874 +5UY C1 C1 C CR16 0 17.867 0.279 8.475 +5UY O1 O1 O O 0 20.382 -2.324 8.618 +5UY C2 C2 C CR6 0 15.837 -0.282 9.424 +5UY O2 O2 O O 0 20.518 -0.211 7.841 +5UY C3 C3 C CR16 0 16.314 -1.552 9.748 +5UY C4 C4 C CR6 0 17.639 -1.918 9.455 +5UY C5 C5 C CH2 0 17.583 -4.309 10.546 +5UY C6 C6 C CH1 0 17.898 -4.260 12.032 +5UY C7 C7 C CH2 0 17.860 -5.753 13.968 +5UY C8 C8 C CH2 0 17.163 -4.690 14.803 +5UY N1 N1 N NH1 0 18.139 -3.176 9.793 +5UY C9 C9 C CH2 0 17.111 -3.222 12.823 +5UY C13 C10 C CR16 0 12.189 0.209 10.348 +5UY C10 C11 C CR6 0 13.498 -0.291 10.498 +5UY C11 C12 C CR16 0 12.793 -1.539 12.286 +5UY C12 C13 C CR6 0 11.509 -1.060 12.107 +5UY C14 C14 C CSP 0 10.428 -1.487 12.976 +5UY C15 C15 C C 0 19.880 -1.247 8.407 +5UY C16 C16 C CH3 0 21.912 -0.380 7.475 +5UY N2 N2 N N31 0 17.393 -3.327 14.266 +5UY C C17 C CR6 0 18.449 -0.964 8.774 +5UY O O3 O O2 0 17.634 -5.572 12.553 +5UY N N3 N N20 0 16.605 0.595 8.767 +5UY N3 N4 N NH1 0 14.522 0.150 9.674 +5UY N5 N5 N N20 0 11.197 -0.188 11.139 +5UY N4 N6 N N20 0 13.783 -1.137 11.490 +5UY N6 N7 N NSP 0 9.579 -1.826 13.662 +5UY H1 H1 H H 0 18.379 0.924 8.033 +5UY H2 H2 H H 0 15.750 -2.167 10.198 +5UY H3 H3 H H 0 17.954 -5.137 10.176 +5UY H4 H4 H H 0 16.611 -4.339 10.421 +5UY H5 H5 H H 0 18.861 -4.057 12.133 +5UY H6 H6 H H 0 18.826 -5.735 14.151 +5UY H7 H7 H H 0 17.517 -6.638 14.216 +5UY H8 H8 H H 0 17.499 -4.734 15.728 +5UY H9 H9 H H 0 16.196 -4.876 14.825 +5UY H10 H10 H H 0 18.941 -3.361 9.502 +5UY H11 H11 H H 0 16.140 -3.347 12.670 +5UY H12 H12 H H 0 17.354 -2.314 12.512 +5UY H13 H13 H H 0 12.008 0.813 9.653 +5UY H14 H14 H H 0 12.977 -2.153 12.979 +5UY H15 H15 H H 0 22.431 -0.594 8.267 +5UY H16 H16 H H 0 22.245 0.444 7.084 +5UY H17 H17 H H 0 21.992 -1.099 6.827 +5UY H18 H18 H H 0 16.894 -2.744 14.719 +5UY H20 H20 H H 0 14.321 0.865 9.189 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5UY C1 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,2|N<3>} +5UY O1 O(CC[6a]O) +5UY C2 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[6a]H){1|C<3>,1|H<1>,1|N<3>} +5UY O2 O(CC[6a]O)(CH3) +5UY C3 C[6a](C[6a]C[6a]N)(C[6a]N[6a]N)(H){2|C<3>} +5UY C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCH){1|H<1>,1|N<2>,1|N<3>} +5UY C5 C(C[6]C[6]O[6]H)(NC[6a]H)(H)2 +5UY C6 C[6](C[6]N[6]HH)(O[6]C[6])(CHHN)(H){1|C<4>,3|H<1>} +5UY C7 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +5UY C8 C[6](C[6]O[6]HH)(N[6]C[6]H)(H)2{1|C<4>,2|H<1>} +5UY N1 N(C[6a]C[6a]2)(CC[6]HH)(H) +5UY C9 C[6](C[6]O[6]CH)(N[6]C[6]H)(H)2{1|C<4>,2|H<1>} +5UY C13 C[6a](C[6a]N[6a]N)(N[6a]C[6a])(H){1|C<2>,1|C<3>} +5UY C10 C[6a](C[6a]N[6a]H)(N[6a]C[6a])(NC[6a]H){1|C<3>,1|H<1>} +5UY C11 C[6a](C[6a]N[6a]C)(N[6a]C[6a])(H){1|C<3>,1|N<3>} +5UY C12 C[6a](C[6a]N[6a]H)(N[6a]C[6a])(CN){1|C<3>,1|H<1>} +5UY C14 C(C[6a]C[6a]N[6a])(N) +5UY C15 C(C[6a]C[6a]2)(OC)(O) +5UY C16 C(OC)(H)3 +5UY N2 N[6](C[6]C[6]HH)2(H){1|C<4>,1|O<2>,3|H<1>} +5UY C C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(COO){1|C<3>,1|H<1>} +5UY O O[6](C[6]C[6]CH)(C[6]C[6]HH){1|N<3>,4|H<1>} +5UY N N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|H<1>,2|C<3>} +5UY N3 N(C[6a]C[6a]N[6a])2(H) +5UY N5 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|H<1>,1|N<2>,1|N<3>} +5UY N4 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<2>,1|H<1>,1|N<2>} +5UY N6 N(CC[6a]) +5UY H1 H(C[6a]C[6a]N[6a]) +5UY H2 H(C[6a]C[6a]2) +5UY H3 H(CC[6]HN) +5UY H4 H(CC[6]HN) +5UY H5 H(C[6]C[6]O[6]C) +5UY H6 H(C[6]C[6]O[6]H) +5UY H7 H(C[6]C[6]O[6]H) +5UY H8 H(C[6]C[6]N[6]H) +5UY H9 H(C[6]C[6]N[6]H) +5UY H10 H(NC[6a]C) +5UY H11 H(C[6]C[6]N[6]H) +5UY H12 H(C[6]C[6]N[6]H) +5UY H13 H(C[6a]C[6a]N[6a]) +5UY H14 H(C[6a]C[6a]N[6a]) +5UY H15 H(CHHO) +5UY H16 H(CHHO) +5UY H17 H(CHHO) +5UY H18 H(N[6]C[6]2) +5UY H20 H(NC[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5UY O2 C16 SINGLE n 1.448 0.0100 1.448 0.0100 -5UY O2 C15 SINGLE n 1.332 0.0114 1.332 0.0114 -5UY C1 N DOUBLE y 1.335 0.0100 1.335 0.0100 -5UY C1 C SINGLE y 1.387 0.0100 1.387 0.0100 -5UY C15 C SINGLE n 1.487 0.0105 1.487 0.0105 -5UY O1 C15 DOUBLE n 1.204 0.0101 1.204 0.0101 -5UY C2 N SINGLE y 1.338 0.0100 1.338 0.0100 -5UY C4 C DOUBLE y 1.413 0.0116 1.413 0.0116 -5UY C2 N3 SINGLE n 1.393 0.0130 1.393 0.0130 -5UY C2 C3 DOUBLE y 1.397 0.0100 1.397 0.0100 -5UY C3 C4 SINGLE y 1.403 0.0122 1.403 0.0122 -5UY C4 N1 SINGLE n 1.368 0.0166 1.368 0.0166 -5UY C10 N3 SINGLE n 1.378 0.0100 1.378 0.0100 -5UY C5 N1 SINGLE n 1.454 0.0100 1.454 0.0100 -5UY C13 C10 DOUBLE y 1.408 0.0100 1.408 0.0100 -5UY C10 N4 SINGLE y 1.333 0.0100 1.333 0.0100 -5UY C5 C6 SINGLE n 1.510 0.0139 1.510 0.0139 -5UY C13 N5 SINGLE y 1.334 0.0134 1.334 0.0134 -5UY C11 N4 DOUBLE y 1.334 0.0106 1.334 0.0106 -5UY C12 N5 DOUBLE y 1.324 0.0159 1.324 0.0159 -5UY C11 C12 SINGLE y 1.379 0.0115 1.379 0.0115 -5UY C12 C14 SINGLE n 1.450 0.0100 1.450 0.0100 -5UY C6 O SINGLE n 1.423 0.0160 1.423 0.0160 -5UY C6 C9 SINGLE n 1.517 0.0100 1.517 0.0100 -5UY C7 O SINGLE n 1.422 0.0100 1.422 0.0100 -5UY C9 N2 SINGLE n 1.467 0.0111 1.467 0.0111 -5UY C14 N6 TRIPLE n 1.149 0.0200 1.149 0.0200 -5UY C7 C8 SINGLE n 1.509 0.0100 1.509 0.0100 -5UY C8 N2 SINGLE n 1.470 0.0100 1.470 0.0100 -5UY C1 H1 SINGLE n 1.082 0.0130 0.935 0.0100 -5UY C3 H2 SINGLE n 1.082 0.0130 0.943 0.0168 -5UY C5 H3 SINGLE n 1.089 0.0100 0.981 0.0200 -5UY C5 H4 SINGLE n 1.089 0.0100 0.981 0.0200 -5UY C6 H5 SINGLE n 1.089 0.0100 0.989 0.0172 -5UY C7 H6 SINGLE n 1.089 0.0100 0.978 0.0127 -5UY C7 H7 SINGLE n 1.089 0.0100 0.978 0.0127 -5UY C8 H8 SINGLE n 1.089 0.0100 0.985 0.0100 -5UY C8 H9 SINGLE n 1.089 0.0100 0.985 0.0100 -5UY N1 H10 SINGLE n 1.016 0.0100 0.880 0.0200 -5UY C9 H11 SINGLE n 1.089 0.0100 0.980 0.0172 -5UY C9 H12 SINGLE n 1.089 0.0100 0.980 0.0172 -5UY C13 H13 SINGLE n 1.082 0.0130 0.940 0.0115 -5UY C11 H14 SINGLE n 1.082 0.0130 0.942 0.0200 -5UY C16 H15 SINGLE n 1.089 0.0100 0.970 0.0175 -5UY C16 H16 SINGLE n 1.089 0.0100 0.970 0.0175 -5UY C16 H17 SINGLE n 1.089 0.0100 0.970 0.0175 -5UY N2 H18 SINGLE n 1.036 0.0160 0.887 0.0200 -5UY N3 H20 SINGLE n 1.016 0.0100 0.872 0.0200 +5UY O2 C16 SINGLE n 1.448 0.0100 1.448 0.0100 +5UY O2 C15 SINGLE n 1.332 0.0119 1.332 0.0119 +5UY C1 N DOUBLE y 1.334 0.0100 1.334 0.0100 +5UY C1 C SINGLE y 1.390 0.0165 1.390 0.0165 +5UY C15 C SINGLE n 1.488 0.0129 1.488 0.0129 +5UY O1 C15 DOUBLE n 1.204 0.0105 1.204 0.0105 +5UY C2 N SINGLE y 1.339 0.0100 1.339 0.0100 +5UY C4 C DOUBLE y 1.414 0.0115 1.414 0.0115 +5UY C2 N3 SINGLE n 1.393 0.0135 1.393 0.0135 +5UY C2 C3 DOUBLE y 1.394 0.0160 1.394 0.0160 +5UY C3 C4 SINGLE y 1.392 0.0175 1.392 0.0175 +5UY C4 N1 SINGLE n 1.349 0.0200 1.349 0.0200 +5UY C10 N3 SINGLE n 1.378 0.0100 1.378 0.0100 +5UY C5 N1 SINGLE n 1.454 0.0162 1.454 0.0162 +5UY C13 C10 DOUBLE y 1.405 0.0100 1.405 0.0100 +5UY C10 N4 SINGLE y 1.333 0.0100 1.333 0.0100 +5UY C5 C6 SINGLE n 1.516 0.0100 1.516 0.0100 +5UY C13 N5 SINGLE y 1.328 0.0100 1.328 0.0100 +5UY C11 N4 DOUBLE y 1.334 0.0106 1.334 0.0106 +5UY C12 N5 DOUBLE y 1.341 0.0100 1.341 0.0100 +5UY C11 C12 SINGLE y 1.385 0.0100 1.385 0.0100 +5UY C12 C14 SINGLE n 1.451 0.0100 1.451 0.0100 +5UY C6 O SINGLE n 1.426 0.0115 1.426 0.0115 +5UY C6 C9 SINGLE n 1.516 0.0108 1.516 0.0108 +5UY C7 O SINGLE n 1.435 0.0110 1.435 0.0110 +5UY C9 N2 SINGLE n 1.468 0.0100 1.468 0.0100 +5UY C14 N6 TRIPLE n 1.143 0.0100 1.143 0.0100 +5UY C7 C8 SINGLE n 1.508 0.0179 1.508 0.0179 +5UY C8 N2 SINGLE n 1.460 0.0200 1.460 0.0200 +5UY C1 H1 SINGLE n 1.085 0.0150 0.935 0.0108 +5UY C3 H2 SINGLE n 1.085 0.0150 0.950 0.0100 +5UY C5 H3 SINGLE n 1.092 0.0100 0.980 0.0183 +5UY C5 H4 SINGLE n 1.092 0.0100 0.980 0.0183 +5UY C6 H5 SINGLE n 1.092 0.0100 0.988 0.0108 +5UY C7 H6 SINGLE n 1.092 0.0100 0.981 0.0188 +5UY C7 H7 SINGLE n 1.092 0.0100 0.981 0.0188 +5UY C8 H8 SINGLE n 1.092 0.0100 0.985 0.0100 +5UY C8 H9 SINGLE n 1.092 0.0100 0.985 0.0100 +5UY N1 H10 SINGLE n 1.013 0.0120 0.877 0.0200 +5UY C9 H11 SINGLE n 1.092 0.0100 0.990 0.0100 +5UY C9 H12 SINGLE n 1.092 0.0100 0.990 0.0100 +5UY C13 H13 SINGLE n 1.085 0.0150 0.938 0.0150 +5UY C11 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +5UY C16 H15 SINGLE n 1.092 0.0100 0.971 0.0163 +5UY C16 H16 SINGLE n 1.092 0.0100 0.971 0.0163 +5UY C16 H17 SINGLE n 1.092 0.0100 0.971 0.0163 +5UY N2 H18 SINGLE n 1.018 0.0520 0.890 0.0200 +5UY N3 H20 SINGLE n 1.013 0.0120 0.883 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -132,87 +184,88 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5UY N C1 C 122.525 1.50 -5UY N C1 H1 118.394 1.50 -5UY C C1 H1 119.081 1.50 -5UY N C2 N3 117.365 3.00 -5UY N C2 C3 121.648 1.50 -5UY N3 C2 C3 120.987 2.89 -5UY C16 O2 C15 115.869 1.50 -5UY C2 C3 C4 119.557 1.50 -5UY C2 C3 H2 120.652 1.50 -5UY C4 C3 H2 119.791 1.50 -5UY C C4 C3 119.893 2.02 -5UY C C4 N1 120.247 1.50 -5UY C3 C4 N1 119.860 1.76 -5UY N1 C5 C6 112.102 2.36 -5UY N1 C5 H3 109.052 1.50 -5UY N1 C5 H4 109.052 1.50 -5UY C6 C5 H3 109.036 1.50 -5UY C6 C5 H4 109.036 1.50 -5UY H3 C5 H4 108.244 1.51 -5UY C5 C6 O 107.379 2.66 -5UY C5 C6 C9 111.163 2.25 -5UY C5 C6 H5 108.949 1.50 -5UY O C6 C9 110.288 1.50 -5UY O C6 H5 108.995 1.50 -5UY C9 C6 H5 108.794 1.50 -5UY O C7 C8 111.608 1.50 -5UY O C7 H6 109.482 1.50 -5UY O C7 H7 109.482 1.50 -5UY C8 C7 H6 109.383 1.50 -5UY C8 C7 H7 109.383 1.50 -5UY H6 C7 H7 108.175 1.50 -5UY C7 C8 N2 111.558 1.53 -5UY C7 C8 H8 109.289 1.50 -5UY C7 C8 H9 109.289 1.50 -5UY N2 C8 H8 109.272 1.50 -5UY N2 C8 H9 109.272 1.50 -5UY H8 C8 H9 108.063 1.50 -5UY C4 N1 C5 123.518 1.53 -5UY C4 N1 H10 118.102 2.04 -5UY C5 N1 H10 118.374 1.91 -5UY C6 C9 N2 110.258 1.51 -5UY C6 C9 H11 109.956 1.50 -5UY C6 C9 H12 109.956 1.50 -5UY N2 C9 H11 109.326 1.50 -5UY N2 C9 H12 109.326 1.50 -5UY H11 C9 H12 108.200 1.50 -5UY C10 C13 N5 121.142 1.50 -5UY C10 C13 H13 119.841 1.50 -5UY N5 C13 H13 119.017 1.50 -5UY N3 C10 C13 121.016 3.00 -5UY N3 C10 N4 118.182 2.42 -5UY C13 C10 N4 120.803 1.50 -5UY N4 C11 C12 121.347 1.50 -5UY N4 C11 H14 118.837 1.50 -5UY C12 C11 H14 119.816 1.50 -5UY N5 C12 C11 121.374 1.50 -5UY N5 C12 C14 115.960 1.50 -5UY C11 C12 C14 122.666 1.50 -5UY C12 C14 N6 177.968 1.50 -5UY O2 C15 C 112.644 1.50 -5UY O2 C15 O1 123.785 1.50 -5UY C C15 O1 123.571 1.94 -5UY O2 C16 H15 109.389 1.50 -5UY O2 C16 H16 109.389 1.50 -5UY O2 C16 H17 109.389 1.50 -5UY H15 C16 H16 109.532 1.53 -5UY H15 C16 H17 109.532 1.53 -5UY H16 C16 H17 109.532 1.53 -5UY C9 N2 C8 110.415 1.50 -5UY C9 N2 H18 109.383 3.00 -5UY C8 N2 H18 108.995 2.12 -5UY C1 C C15 119.531 1.81 -5UY C1 C C4 119.174 1.74 -5UY C15 C C4 121.295 1.59 -5UY C6 O C7 111.992 1.50 -5UY C1 N C2 117.203 1.50 -5UY C2 N3 C10 128.105 3.00 -5UY C2 N3 H20 115.976 1.76 -5UY C10 N3 H20 115.919 2.28 -5UY C13 N5 C12 117.909 1.50 -5UY C10 N4 C11 117.425 1.50 +5UY N C1 C 122.624 1.50 +5UY N C1 H1 118.367 1.50 +5UY C C1 H1 119.009 1.50 +5UY N C2 N3 116.836 3.00 +5UY N C2 C3 121.676 1.50 +5UY N3 C2 C3 121.488 3.00 +5UY C16 O2 C15 115.807 1.50 +5UY C2 C3 C4 119.539 1.50 +5UY C2 C3 H2 120.668 1.50 +5UY C4 C3 H2 119.793 1.50 +5UY C C4 C3 119.683 3.00 +5UY C C4 N1 120.521 1.88 +5UY C3 C4 N1 119.796 3.00 +5UY N1 C5 C6 112.240 3.00 +5UY N1 C5 H3 109.025 1.50 +5UY N1 C5 H4 109.025 1.50 +5UY C6 C5 H3 109.032 1.50 +5UY C6 C5 H4 109.032 1.50 +5UY H3 C5 H4 108.094 1.52 +5UY C5 C6 O 107.107 1.50 +5UY C5 C6 C9 111.156 3.00 +5UY C5 C6 H5 108.264 1.50 +5UY O C6 C9 109.990 1.50 +5UY O C6 H5 108.974 1.50 +5UY C9 C6 H5 108.467 3.00 +5UY O C7 C8 111.570 1.50 +5UY O C7 H6 107.829 3.00 +5UY O C7 H7 107.829 3.00 +5UY C8 C7 H6 109.363 1.50 +5UY C8 C7 H7 109.363 1.50 +5UY H6 C7 H7 108.237 1.54 +5UY C7 C8 N2 111.059 3.00 +5UY C7 C8 H8 109.366 1.50 +5UY C7 C8 H9 109.366 1.50 +5UY N2 C8 H8 109.382 1.50 +5UY N2 C8 H9 109.382 1.50 +5UY H8 C8 H9 108.040 1.50 +5UY C4 N1 C5 124.523 3.00 +5UY C4 N1 H10 117.261 3.00 +5UY C5 N1 H10 118.216 3.00 +5UY C6 C9 N2 110.300 2.93 +5UY C6 C9 H11 109.728 1.50 +5UY C6 C9 H12 109.728 1.50 +5UY N2 C9 H11 109.249 1.50 +5UY N2 C9 H12 109.249 1.50 +5UY H11 C9 H12 108.223 1.50 +5UY C10 C13 N5 120.907 1.50 +5UY C10 C13 H13 119.366 1.50 +5UY N5 C13 H13 119.727 1.50 +5UY N3 C10 C13 121.912 3.00 +5UY N3 C10 N4 117.414 3.00 +5UY C13 C10 N4 120.674 1.50 +5UY N4 C11 C12 121.178 1.50 +5UY N4 C11 H14 119.055 1.50 +5UY C12 C11 H14 119.766 1.50 +5UY N5 C12 C11 123.004 1.50 +5UY N5 C12 C14 116.422 1.50 +5UY C11 C12 C14 120.573 1.50 +5UY C12 C14 N6 180.000 3.00 +5UY O2 C15 C 112.682 1.50 +5UY O2 C15 O1 123.891 1.50 +5UY C C15 O1 123.427 3.00 +5UY O2 C16 H15 109.414 1.50 +5UY O2 C16 H16 109.414 1.50 +5UY O2 C16 H17 109.414 1.50 +5UY H15 C16 H16 109.526 2.98 +5UY H15 C16 H17 109.526 2.98 +5UY H16 C16 H17 109.526 2.98 +5UY C9 N2 C8 110.704 1.50 +5UY C9 N2 H18 110.291 3.00 +5UY C8 N2 H18 109.448 3.00 +5UY C1 C C15 119.581 3.00 +5UY C1 C C4 118.954 3.00 +5UY C15 C C4 121.466 2.91 +5UY C6 O C7 111.855 1.86 +5UY C1 N C2 117.525 2.11 +5UY C2 N3 C10 128.977 3.00 +5UY C2 N3 H20 115.583 3.00 +5UY C10 N3 H20 115.440 1.50 +5UY C13 N5 C12 116.703 2.25 +5UY C10 N4 C11 117.533 2.11 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -223,33 +276,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5UY const_33 C15 C C1 N 180.000 10.0 2 -5UY const_15 C C1 N C2 0.000 10.0 2 -5UY sp3_sp3_22 C6 C9 N2 C8 60.000 10.0 3 -5UY const_sp2_sp2_3 N3 C10 C13 N5 180.000 5.0 2 -5UY const_35 C10 C13 N5 C12 0.000 10.0 2 -5UY sp2_sp2_15 C13 C10 N3 C2 180.000 5.0 2 -5UY const_sp2_sp2_6 N3 C10 N4 C11 180.000 5.0 2 -5UY const_10 N4 C11 C12 C14 180.000 10.0 2 -5UY const_sp2_sp2_7 C12 C11 N4 C10 0.000 5.0 2 -5UY other_tor_1 N6 C14 C12 N5 90.000 10.0 1 -5UY const_14 C14 C12 N5 C13 180.000 10.0 2 -5UY sp2_sp2_3 C1 C C15 O2 180.000 5.0 2 -5UY const_18 N3 C2 N C1 180.000 10.0 2 -5UY sp2_sp2_9 N C2 N3 C10 0.000 5.0 2 -5UY const_21 N3 C2 C3 C4 180.000 10.0 2 -5UY sp2_sp2_2 O1 C15 O2 C16 0.000 5.0 2 -5UY sp3_sp3_29 H15 C16 O2 C15 -60.000 10.0 3 -5UY const_24 C2 C3 C4 N1 180.000 10.0 2 -5UY sp2_sp2_11 C C4 N1 C5 180.000 5.0 2 -5UY const_30 C15 C C4 N1 0.000 10.0 2 -5UY sp2_sp3_2 C4 N1 C5 C6 120.000 10.0 6 -5UY sp3_sp3_32 N1 C5 C6 O 180.000 10.0 3 -5UY sp3_sp3_44 C5 C6 C9 N2 60.000 10.0 3 -5UY sp3_sp3_2 C5 C6 O C7 -60.000 10.0 3 -5UY sp3_sp3_4 C8 C7 O C6 -60.000 10.0 3 -5UY sp3_sp3_7 O C7 C8 N2 60.000 10.0 3 -5UY sp3_sp3_16 C7 C8 N2 C9 -60.000 10.0 3 +5UY const_0 C15 C C1 N 180.000 0.0 1 +5UY const_1 C C1 N C2 0.000 0.0 1 +5UY sp3_sp3_1 C6 C9 N2 C8 60.000 10.0 3 +5UY const_2 N3 C10 C13 N5 180.000 0.0 1 +5UY const_3 C10 C13 N5 C12 0.000 0.0 1 +5UY sp2_sp2_1 C13 C10 N3 C2 180.000 5.0 2 +5UY const_4 N3 C10 N4 C11 180.000 0.0 1 +5UY const_5 N4 C11 C12 C14 180.000 0.0 1 +5UY const_6 C12 C11 N4 C10 0.000 0.0 1 +5UY const_7 C14 C12 N5 C13 180.000 0.0 1 +5UY sp2_sp2_2 C1 C C15 O2 180.000 5.0 2 +5UY const_8 N3 C2 N C1 180.000 0.0 1 +5UY sp2_sp2_3 N C2 N3 C10 0.000 5.0 2 +5UY const_9 N3 C2 C3 C4 180.000 0.0 1 +5UY sp2_sp2_4 O1 C15 O2 C16 0.000 5.0 2 +5UY sp2_sp3_1 H15 C16 O2 C15 -60.000 20.0 3 +5UY const_10 C2 C3 C4 N1 180.000 0.0 1 +5UY sp2_sp2_5 C C4 N1 C5 180.000 5.0 2 +5UY const_11 C15 C C4 N1 0.000 0.0 1 +5UY sp2_sp3_2 C4 N1 C5 C6 120.000 20.0 6 +5UY sp3_sp3_2 N1 C5 C6 O 180.000 10.0 3 +5UY sp3_sp3_3 C5 C6 C9 N2 60.000 10.0 3 +5UY sp3_sp3_4 C5 C6 O C7 -60.000 10.0 3 +5UY sp3_sp3_5 C8 C7 O C6 -60.000 10.0 3 +5UY sp3_sp3_6 O C7 C8 N2 60.000 10.0 3 +5UY sp3_sp3_7 C7 C8 N2 C9 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -258,64 +311,91 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -5UY chir_1 C6 O C5 C9 negative -5UY chir_2 N2 C9 C8 H18 both +5UY chir_1 C6 O C5 C9 negative +5UY chir_2 N2 C9 C8 H18 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5UY plan-1 C 0.020 -5UY plan-1 C1 0.020 -5UY plan-1 C15 0.020 -5UY plan-1 C2 0.020 -5UY plan-1 C3 0.020 -5UY plan-1 C4 0.020 -5UY plan-1 H1 0.020 -5UY plan-1 H2 0.020 -5UY plan-1 N 0.020 -5UY plan-1 N1 0.020 -5UY plan-1 N3 0.020 -5UY plan-2 C10 0.020 -5UY plan-2 C11 0.020 -5UY plan-2 C12 0.020 -5UY plan-2 C13 0.020 -5UY plan-2 C14 0.020 -5UY plan-2 H13 0.020 -5UY plan-2 H14 0.020 -5UY plan-2 N3 0.020 -5UY plan-2 N4 0.020 -5UY plan-2 N5 0.020 -5UY plan-3 C4 0.020 -5UY plan-3 C5 0.020 -5UY plan-3 H10 0.020 -5UY plan-3 N1 0.020 -5UY plan-4 C 0.020 -5UY plan-4 C15 0.020 -5UY plan-4 O1 0.020 -5UY plan-4 O2 0.020 -5UY plan-5 C10 0.020 -5UY plan-5 C2 0.020 -5UY plan-5 H20 0.020 -5UY plan-5 N3 0.020 +5UY plan-1 C 0.020 +5UY plan-1 C1 0.020 +5UY plan-1 C15 0.020 +5UY plan-1 C2 0.020 +5UY plan-1 C3 0.020 +5UY plan-1 C4 0.020 +5UY plan-1 H1 0.020 +5UY plan-1 H2 0.020 +5UY plan-1 N 0.020 +5UY plan-1 N1 0.020 +5UY plan-1 N3 0.020 +5UY plan-2 C10 0.020 +5UY plan-2 C11 0.020 +5UY plan-2 C12 0.020 +5UY plan-2 C13 0.020 +5UY plan-2 C14 0.020 +5UY plan-2 H13 0.020 +5UY plan-2 H14 0.020 +5UY plan-2 N3 0.020 +5UY plan-2 N4 0.020 +5UY plan-2 N5 0.020 +5UY plan-3 C4 0.020 +5UY plan-3 C5 0.020 +5UY plan-3 H10 0.020 +5UY plan-3 N1 0.020 +5UY plan-4 C 0.020 +5UY plan-4 C15 0.020 +5UY plan-4 O1 0.020 +5UY plan-4 O2 0.020 +5UY plan-5 C10 0.020 +5UY plan-5 C2 0.020 +5UY plan-5 H20 0.020 +5UY plan-5 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5UY ring-1 C1 YES +5UY ring-1 C2 YES +5UY ring-1 C3 YES +5UY ring-1 C4 YES +5UY ring-1 C YES +5UY ring-1 N YES +5UY ring-2 C6 NO +5UY ring-2 C7 NO +5UY ring-2 C8 NO +5UY ring-2 C9 NO +5UY ring-2 N2 NO +5UY ring-2 O NO +5UY ring-3 C13 YES +5UY ring-3 C10 YES +5UY ring-3 C11 YES +5UY ring-3 C12 YES +5UY ring-3 N5 YES +5UY ring-3 N4 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5UY InChI InChI 1.03 InChI=1S/C17H19N7O3/c1-26-17(25)13-9-23-15(24-16-10-20-11(5-18)6-22-16)4-14(13)21-8-12-7-19-2-3-27-12/h4,6,9-10,12,19H,2-3,7-8H2,1H3,(H2,21,22,23,24)/t12-/m1/s1 -5UY InChIKey InChI 1.03 PHPWNBVMNTWSJB-GFCCVEGCSA-N -5UY SMILES_CANONICAL CACTVS 3.385 COC(=O)c1cnc(Nc2cnc(cn2)C#N)cc1NC[C@H]3CNCCO3 -5UY SMILES CACTVS 3.385 COC(=O)c1cnc(Nc2cnc(cn2)C#N)cc1NC[CH]3CNCCO3 -5UY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 COC(=O)c1cnc(cc1NC[C@H]2CNCCO2)Nc3cnc(cn3)C#N -5UY SMILES "OpenEye OEToolkits" 2.0.4 COC(=O)c1cnc(cc1NCC2CNCCO2)Nc3cnc(cn3)C#N +5UY InChI InChI 1.03 "InChI=1S/C17H19N7O3/c1-26-17(25)13-9-23-15(24-16-10-20-11(5-18)6-22-16)4-14(13)21-8-12-7-19-2-3-27-12/h4,6,9-10,12,19H,2-3,7-8H2,1H3,(H2,21,22,23,24)/t12-/m1/s1" +5UY InChIKey InChI 1.03 PHPWNBVMNTWSJB-GFCCVEGCSA-N +5UY SMILES_CANONICAL CACTVS 3.385 "COC(=O)c1cnc(Nc2cnc(cn2)C#N)cc1NC[C@H]3CNCCO3" +5UY SMILES CACTVS 3.385 "COC(=O)c1cnc(Nc2cnc(cn2)C#N)cc1NC[CH]3CNCCO3" +5UY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "COC(=O)c1cnc(cc1NC[C@H]2CNCCO2)Nc3cnc(cn3)C#N" +5UY SMILES "OpenEye OEToolkits" 2.0.4 "COC(=O)c1cnc(cc1NCC2CNCCO2)Nc3cnc(cn3)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5UY acedrg 243 "dictionary generator" -5UY acedrg_database 11 "data source" -5UY rdkit 2017.03.2 "Chemoinformatics tool" -5UY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5UY acedrg 326 "dictionary generator" +5UY acedrg_database 12 "data source" +5UY rdkit 2023.03.3 "Chemoinformatics tool" +5UY servalcat 0.4.120 'optimization tool' diff --git a/5/5WA.cif b/5/5WA.cif index 7d17e5e4f..d08bd1096 100644 --- a/5/5WA.cif +++ b/5/5WA.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,120 +7,172 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5WA 5WA (1R)-3-(2,4-diamino-6-methylpyrimidin-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-yn-1-ol NON-POLYMER 45 25 . -# +5WA 5WA "(1R)-3-(2,4-diamino-6-methylpyrimidin-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-yn-1-ol" NON-POLYMER 45 25 . + data_comp_5WA -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5WA N1 N NRD6 0 21.550 42.610 -6.932 -5WA C2 C CR6 0 21.427 41.802 -5.849 -5WA N3 N NRD6 0 22.384 41.606 -4.921 -5WA C4 C CR6 0 23.547 42.257 -5.075 -5WA C5 C CR6 0 23.743 43.128 -6.199 -5WA C6 C CR6 0 22.705 43.276 -7.113 -5WA C1A C CH3 0 24.788 47.498 -11.031 -5WA C1B C CH3 0 30.907 44.454 -10.634 -5WA C1C C CH3 0 27.196 45.578 -13.130 -5WA C1D C CH3 0 22.800 44.158 -8.321 -5WA N1E N NH2 0 20.273 41.151 -5.690 -5WA N1F N NH2 0 24.498 42.058 -4.147 -5WA O1G O OH1 0 27.205 46.408 -5.978 -5WA C1H C CSP 0 24.988 43.831 -6.374 -5WA C1I C CSP 0 25.979 44.481 -6.528 -5WA C1J C CR16 0 26.696 46.478 -8.831 -5WA C1K C CR16 0 28.413 44.794 -8.900 -5WA O1N O O2 0 26.195 47.682 -10.898 -5WA O1O O O2 0 29.540 44.402 -11.034 -5WA O1P O O2 0 28.059 46.289 -12.246 -5WA C1U C CR6 0 27.456 45.507 -8.189 -5WA C1V C CR6 0 26.892 46.744 -10.184 -5WA C1W C CR6 0 28.622 45.052 -10.253 -5WA C1X C CR6 0 27.859 46.030 -10.907 -5WA C1Y C CH1 0 27.235 45.222 -6.718 -5WA H1A H H 0 24.371 47.545 -10.155 -5WA H1AA H H 0 24.610 46.631 -11.430 -5WA H1AB H H 0 24.425 48.196 -11.600 -5WA H1B H H 0 31.019 43.972 -9.798 -5WA H1BA H H 0 31.176 45.380 -10.514 -5WA H1BB H H 0 31.459 44.043 -11.320 -5WA H1C H H 0 26.273 45.814 -12.943 -5WA H1CA H H 0 27.318 44.622 -13.005 -5WA H1CB H H 0 27.411 45.813 -14.047 -5WA H1D H H 0 23.533 43.860 -8.882 -5WA H1DA H H 0 22.960 45.074 -8.041 -5WA H1DB H H 0 21.971 44.116 -8.825 -5WA HN1E H H 0 19.873 41.158 -4.909 -5WA HN1A H H 0 19.919 40.720 -6.366 -5WA HN1F H H 0 24.803 42.736 -3.682 -5WA HN1B H H 0 24.812 41.251 -4.010 -5WA HO1G H H 0 28.000 46.701 -5.915 -5WA H1J H H 0 26.043 46.963 -8.350 -5WA H1K H H 0 28.931 44.133 -8.467 -5WA H1Y H H 0 27.994 44.675 -6.378 +5WA N1 N1 N N20 0 21.763 42.102 -6.735 +5WA C2 C2 C CR6 0 21.825 41.328 -5.629 +5WA N3 N3 N N20 0 22.833 41.291 -4.741 +5WA C4 C4 C CR6 0 23.881 42.097 -4.963 +5WA C5 C5 C CR6 0 23.894 42.949 -6.109 +5WA C6 C6 C CR6 0 22.799 42.920 -6.976 +5WA C1A C1A C CH3 0 24.413 47.726 -10.859 +5WA C1B C1B C CH3 0 30.949 44.451 -10.408 +5WA C1C C1C C CH3 0 27.384 46.936 -13.465 +5WA C1D C1D C CH3 0 22.704 43.769 -8.214 +5WA N1E N1E N NH2 0 20.776 40.509 -5.391 +5WA N1F N1F N NH2 0 24.881 42.049 -4.066 +5WA O1G O1G O OH1 0 26.815 46.695 -6.147 +5WA C1H C1H C CSP 0 25.002 43.825 -6.376 +5WA C1I C1I C CSP 0 25.924 44.555 -6.585 +5WA C1J C1J C CR16 0 26.357 46.352 -9.081 +5WA C1K C1K C CR16 0 28.495 45.268 -8.905 +5WA O1N O1N O O 0 25.684 47.220 -11.292 +5WA O1O O1O O O 0 29.831 45.129 -10.995 +5WA O1P O1P O O 0 28.084 46.318 -12.378 +5WA C1U C1U C CR6 0 27.314 45.698 -8.314 +5WA C1V C1V C CR6 0 26.563 46.585 -10.443 +5WA C1W C1W C CR6 0 28.722 45.489 -10.263 +5WA C1X C1X C CR6 0 27.762 46.146 -11.039 +5WA C1Y C1Y C CH1 0 27.061 45.460 -6.830 +5WA H1A H1A H H 0 23.874 46.998 -10.510 +5WA H1AA H1AA H H 0 23.956 48.132 -11.614 +5WA H1AB H1AB H H 0 24.547 48.394 -10.167 +5WA H1B H1B H H 0 31.329 45.000 -9.703 +5WA H1BA H1BA H H 0 31.623 44.291 -11.090 +5WA H1BB H1BB H H 0 30.658 43.601 -10.039 +5WA H1C H1C H H 0 26.539 46.480 -13.611 +5WA H1CA H1CA H H 0 27.924 46.873 -14.269 +5WA H1CB H1CB H H 0 27.222 47.871 -13.260 +5WA H1D H1D H H 0 22.835 44.701 -7.980 +5WA H1DA H1DA H H 0 21.829 43.662 -8.620 +5WA H1DB H1DB H H 0 23.386 43.497 -8.845 +5WA HN1E HN1E H H 0 20.771 39.987 -4.685 +5WA HN1A HN1A H H 0 20.092 40.495 -5.942 +5WA HN1F HN1F H H 0 24.824 41.508 -3.379 +5WA HN1B HN1B H H 0 25.595 42.546 -4.146 +5WA HO1G HO1G H H 0 27.502 47.186 -6.232 +5WA H1J H1J H H 0 25.559 46.639 -8.666 +5WA H1K H1K H H 0 29.142 44.825 -8.379 +5WA H1Y H1Y H H 0 27.876 45.061 -6.416 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5WA N1 N[6a](C[6a]C[6a]C)(C[6a]N[6a]N){1|C<2>,1|C<3>} +5WA C2 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|C<4>,1|N<3>} +5WA N3 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +5WA C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<4>,1|N<2>,1|N<3>} +5WA C5 C[6a](C[6a]N[6a]C)(C[6a]N[6a]N)(CC){1|C<3>} +5WA C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CH3){1|N<2>,2|N<3>} +5WA C1A C(OC[6a])(H)3 +5WA C1B C(OC[6a])(H)3 +5WA C1C C(OC[6a])(H)3 +5WA C1D C(C[6a]C[6a]N[6a])(H)3 +5WA N1E N(C[6a]N[6a]2)(H)2 +5WA N1F N(C[6a]C[6a]N[6a])(H)2 +5WA O1G O(CC[6a]CH)(H) +5WA C1H C(C[6a]C[6a]2)(CC) +5WA C1I C(CC[6a]HO)(CC[6a]) +5WA C1J C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +5WA C1K C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +5WA O1N O(C[6a]C[6a]2)(CH3) +5WA O1O O(C[6a]C[6a]2)(CH3) +5WA O1P O(C[6a]C[6a]2)(CH3) +5WA C1U C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|O<2>} +5WA C1V C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|O<2>} +5WA C1W C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|O<2>} +5WA C1X C[6a](C[6a]C[6a]O)2(OC){1|C<3>,2|H<1>} +5WA C1Y C(C[6a]C[6a]2)(CC)(OH)(H) +5WA H1A H(CHHO) +5WA H1AA H(CHHO) +5WA H1AB H(CHHO) +5WA H1B H(CHHO) +5WA H1BA H(CHHO) +5WA H1BB H(CHHO) +5WA H1C H(CHHO) +5WA H1CA H(CHHO) +5WA H1CB H(CHHO) +5WA H1D H(CC[6a]HH) +5WA H1DA H(CC[6a]HH) +5WA H1DB H(CC[6a]HH) +5WA HN1E H(NC[6a]H) +5WA HN1A H(NC[6a]H) +5WA HN1F H(NC[6a]H) +5WA HN1B H(NC[6a]H) +5WA HO1G H(OC) +5WA H1J H(C[6a]C[6a]2) +5WA H1K H(C[6a]C[6a]2) +5WA H1Y H(CC[6a]CO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5WA N1 C6 DOUBLE y 1.339 0.0100 1.339 0.0100 -5WA N1 C2 SINGLE y 1.350 0.0100 1.350 0.0100 -5WA C2 N1E SINGLE n 1.334 0.0100 1.334 0.0100 -5WA C2 N3 DOUBLE y 1.342 0.0100 1.342 0.0100 -5WA N3 C4 SINGLE y 1.339 0.0100 1.339 0.0100 -5WA C4 C5 DOUBLE y 1.433 0.0100 1.433 0.0100 -5WA C4 N1F SINGLE n 1.343 0.0100 1.343 0.0100 -5WA C5 C6 SINGLE y 1.376 0.0200 1.376 0.0200 -5WA C5 C1H SINGLE n 1.439 0.0120 1.439 0.0120 -5WA C6 C1D SINGLE n 1.497 0.0100 1.497 0.0100 -5WA C1A O1N SINGLE n 1.424 0.0117 1.424 0.0117 -5WA C1B O1O SINGLE n 1.424 0.0117 1.424 0.0117 -5WA C1C O1P SINGLE n 1.424 0.0117 1.424 0.0117 -5WA O1G C1Y SINGLE n 1.397 0.0131 1.397 0.0131 -5WA C1H C1I TRIPLE n 1.195 0.0100 1.195 0.0100 -5WA C1I C1Y SINGLE n 1.470 0.0140 1.470 0.0140 -5WA C1J C1V DOUBLE y 1.389 0.0100 1.389 0.0100 -5WA C1J C1U SINGLE y 1.386 0.0100 1.386 0.0100 -5WA C1K C1W SINGLE y 1.389 0.0100 1.389 0.0100 -5WA C1K C1U DOUBLE y 1.386 0.0100 1.386 0.0100 -5WA O1N C1V SINGLE n 1.368 0.0100 1.368 0.0100 -5WA O1O C1W SINGLE n 1.368 0.0100 1.368 0.0100 -5WA O1P C1X SINGLE n 1.377 0.0100 1.377 0.0100 -5WA C1U C1Y SINGLE n 1.512 0.0100 1.512 0.0100 -5WA C1V C1X SINGLE y 1.397 0.0100 1.397 0.0100 -5WA C1W C1X DOUBLE y 1.397 0.0100 1.397 0.0100 -5WA C1A H1A SINGLE n 1.089 0.0100 0.971 0.0157 -5WA C1A H1AA SINGLE n 1.089 0.0100 0.971 0.0157 -5WA C1A H1AB SINGLE n 1.089 0.0100 0.971 0.0157 -5WA C1B H1B SINGLE n 1.089 0.0100 0.971 0.0157 -5WA C1B H1BA SINGLE n 1.089 0.0100 0.971 0.0157 -5WA C1B H1BB SINGLE n 1.089 0.0100 0.971 0.0157 -5WA C1C H1C SINGLE n 1.089 0.0100 0.971 0.0157 -5WA C1C H1CA SINGLE n 1.089 0.0100 0.971 0.0157 -5WA C1C H1CB SINGLE n 1.089 0.0100 0.971 0.0157 -5WA C1D H1D SINGLE n 1.089 0.0100 0.971 0.0138 -5WA C1D H1DA SINGLE n 1.089 0.0100 0.971 0.0138 -5WA C1D H1DB SINGLE n 1.089 0.0100 0.971 0.0138 -5WA N1E HN1E SINGLE n 1.016 0.0100 0.877 0.0200 -5WA N1E HN1A SINGLE n 1.016 0.0100 0.877 0.0200 -5WA N1F HN1F SINGLE n 1.016 0.0100 0.877 0.0200 -5WA N1F HN1B SINGLE n 1.016 0.0100 0.877 0.0200 -5WA O1G HO1G SINGLE n 0.970 0.0120 0.849 0.0200 -5WA C1J H1J SINGLE n 1.082 0.0130 0.945 0.0164 -5WA C1K H1K SINGLE n 1.082 0.0130 0.945 0.0164 -5WA C1Y H1Y SINGLE n 1.089 0.0100 0.996 0.0100 +5WA N1 C6 DOUBLE y 1.341 0.0100 1.341 0.0100 +5WA N1 C2 SINGLE y 1.350 0.0100 1.350 0.0100 +5WA C2 N1E SINGLE n 1.350 0.0100 1.350 0.0100 +5WA C2 N3 DOUBLE y 1.343 0.0100 1.343 0.0100 +5WA N3 C4 SINGLE y 1.340 0.0100 1.340 0.0100 +5WA C4 C5 DOUBLE y 1.426 0.0115 1.426 0.0115 +5WA C4 N1F SINGLE n 1.340 0.0100 1.340 0.0100 +5WA C5 C6 SINGLE y 1.397 0.0112 1.397 0.0112 +5WA C5 C1H SINGLE n 1.437 0.0100 1.437 0.0100 +5WA C6 C1D SINGLE n 1.502 0.0100 1.502 0.0100 +5WA C1A O1N SINGLE n 1.424 0.0142 1.424 0.0142 +5WA C1B O1O SINGLE n 1.424 0.0142 1.424 0.0142 +5WA C1C O1P SINGLE n 1.424 0.0142 1.424 0.0142 +5WA O1G C1Y SINGLE n 1.431 0.0100 1.431 0.0100 +5WA C1H C1I TRIPLE n 1.194 0.0100 1.194 0.0100 +5WA C1I C1Y SINGLE n 1.473 0.0100 1.473 0.0100 +5WA C1J C1V DOUBLE y 1.389 0.0100 1.389 0.0100 +5WA C1J C1U SINGLE y 1.391 0.0100 1.391 0.0100 +5WA C1K C1W SINGLE y 1.389 0.0100 1.389 0.0100 +5WA C1K C1U DOUBLE y 1.391 0.0100 1.391 0.0100 +5WA O1N C1V SINGLE n 1.368 0.0100 1.368 0.0100 +5WA O1O C1W SINGLE n 1.368 0.0100 1.368 0.0100 +5WA O1P C1X SINGLE n 1.377 0.0100 1.377 0.0100 +5WA C1U C1Y SINGLE n 1.520 0.0100 1.520 0.0100 +5WA C1V C1X SINGLE y 1.396 0.0100 1.396 0.0100 +5WA C1W C1X DOUBLE y 1.396 0.0100 1.396 0.0100 +5WA C1A H1A SINGLE n 1.092 0.0100 0.971 0.0159 +5WA C1A H1AA SINGLE n 1.092 0.0100 0.971 0.0159 +5WA C1A H1AB SINGLE n 1.092 0.0100 0.971 0.0159 +5WA C1B H1B SINGLE n 1.092 0.0100 0.971 0.0159 +5WA C1B H1BA SINGLE n 1.092 0.0100 0.971 0.0159 +5WA C1B H1BB SINGLE n 1.092 0.0100 0.971 0.0159 +5WA C1C H1C SINGLE n 1.092 0.0100 0.971 0.0159 +5WA C1C H1CA SINGLE n 1.092 0.0100 0.971 0.0159 +5WA C1C H1CB SINGLE n 1.092 0.0100 0.971 0.0159 +5WA C1D H1D SINGLE n 1.092 0.0100 0.969 0.0191 +5WA C1D H1DA SINGLE n 1.092 0.0100 0.969 0.0191 +5WA C1D H1DB SINGLE n 1.092 0.0100 0.969 0.0191 +5WA N1E HN1E SINGLE n 1.013 0.0120 0.877 0.0200 +5WA N1E HN1A SINGLE n 1.013 0.0120 0.877 0.0200 +5WA N1F HN1F SINGLE n 1.013 0.0120 0.875 0.0200 +5WA N1F HN1B SINGLE n 1.013 0.0120 0.875 0.0200 +5WA O1G HO1G SINGLE n 0.972 0.0180 0.848 0.0200 +5WA C1J H1J SINGLE n 1.085 0.0150 0.945 0.0144 +5WA C1K H1K SINGLE n 1.085 0.0150 0.945 0.0144 +5WA C1Y H1Y SINGLE n 1.092 0.0100 0.997 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -129,80 +180,81 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5WA C6 N1 C2 117.291 1.50 -5WA N1 C2 N1E 118.051 1.50 -5WA N1 C2 N3 124.155 1.50 -5WA N1E C2 N3 117.794 1.50 -5WA C2 N3 C4 117.338 1.50 -5WA N3 C4 C5 120.975 1.50 -5WA N3 C4 N1F 117.395 1.55 -5WA C5 C4 N1F 121.629 1.50 -5WA C4 C5 C6 119.892 1.50 -5WA C4 C5 C1H 120.054 1.50 -5WA C6 C5 C1H 120.054 1.50 -5WA N1 C6 C5 120.348 1.50 -5WA N1 C6 C1D 117.152 1.50 -5WA C5 C6 C1D 122.500 2.46 -5WA O1N C1A H1A 109.428 1.50 -5WA O1N C1A H1AA 109.428 1.50 -5WA O1N C1A H1AB 109.428 1.50 -5WA H1A C1A H1AA 109.509 1.50 -5WA H1A C1A H1AB 109.509 1.50 -5WA H1AA C1A H1AB 109.509 1.50 -5WA O1O C1B H1B 109.428 1.50 -5WA O1O C1B H1BA 109.428 1.50 -5WA O1O C1B H1BB 109.428 1.50 -5WA H1B C1B H1BA 109.509 1.50 -5WA H1B C1B H1BB 109.509 1.50 -5WA H1BA C1B H1BB 109.509 1.50 -5WA O1P C1C H1C 109.428 1.50 -5WA O1P C1C H1CA 109.428 1.50 -5WA O1P C1C H1CB 109.428 1.50 -5WA H1C C1C H1CA 109.509 1.50 -5WA H1C C1C H1CB 109.509 1.50 -5WA H1CA C1C H1CB 109.509 1.50 -5WA C6 C1D H1D 109.472 1.50 -5WA C6 C1D H1DA 109.472 1.50 -5WA C6 C1D H1DB 109.472 1.50 -5WA H1D C1D H1DA 109.339 1.66 -5WA H1D C1D H1DB 109.339 1.66 -5WA H1DA C1D H1DB 109.339 1.66 -5WA C2 N1E HN1E 119.826 1.50 -5WA C2 N1E HN1A 119.826 1.50 -5WA HN1E N1E HN1A 120.348 1.96 -5WA C4 N1F HN1F 119.860 1.50 -5WA C4 N1F HN1B 119.860 1.50 -5WA HN1F N1F HN1B 120.280 1.85 -5WA C1Y O1G HO1G 107.832 2.71 -5WA C5 C1H C1I 176.822 1.59 -5WA C1H C1I C1Y 180.000 3.00 -5WA C1V C1J C1U 120.129 1.50 -5WA C1V C1J H1J 119.762 1.50 -5WA C1U C1J H1J 120.109 1.50 -5WA C1W C1K C1U 120.129 1.50 -5WA C1W C1K H1K 119.762 1.50 -5WA C1U C1K H1K 120.109 1.50 -5WA C1A O1N C1V 117.276 1.50 -5WA C1B O1O C1W 117.276 1.50 -5WA C1C O1P C1X 114.431 1.50 -5WA C1J C1U C1K 120.007 1.50 -5WA C1J C1U C1Y 119.996 2.05 -5WA C1K C1U C1Y 119.996 2.05 -5WA C1J C1V O1N 124.747 1.50 -5WA C1J C1V C1X 120.061 1.50 -5WA O1N C1V C1X 115.192 1.50 -5WA C1K C1W O1O 124.747 1.50 -5WA C1K C1W C1X 120.061 1.50 -5WA O1O C1W C1X 115.192 1.50 -5WA O1P C1X C1V 120.194 1.50 -5WA O1P C1X C1W 120.194 1.50 -5WA C1V C1X C1W 119.612 1.50 -5WA O1G C1Y C1I 109.984 1.89 -5WA O1G C1Y C1U 110.009 2.52 -5WA O1G C1Y H1Y 107.894 3.00 -5WA C1I C1Y C1U 110.391 2.26 -5WA C1I C1Y H1Y 109.370 1.50 -5WA C1U C1Y H1Y 108.730 1.50 +5WA C6 N1 C2 116.811 1.50 +5WA N1 C2 N1E 117.248 1.50 +5WA N1 C2 N3 125.941 1.50 +5WA N1E C2 N3 116.812 1.50 +5WA C2 N3 C4 116.740 1.50 +5WA N3 C4 C5 120.470 1.50 +5WA N3 C4 N1F 117.095 1.50 +5WA C5 C4 N1F 122.435 1.50 +5WA C4 C5 C6 119.549 2.35 +5WA C4 C5 C1H 120.298 1.50 +5WA C6 C5 C1H 120.153 2.34 +5WA N1 C6 C5 120.490 1.50 +5WA N1 C6 C1D 116.280 1.50 +5WA C5 C6 C1D 123.230 1.50 +5WA O1N C1A H1A 109.437 1.50 +5WA O1N C1A H1AA 109.437 1.50 +5WA O1N C1A H1AB 109.437 1.50 +5WA H1A C1A H1AA 109.501 1.55 +5WA H1A C1A H1AB 109.501 1.55 +5WA H1AA C1A H1AB 109.501 1.55 +5WA O1O C1B H1B 109.437 1.50 +5WA O1O C1B H1BA 109.437 1.50 +5WA O1O C1B H1BB 109.437 1.50 +5WA H1B C1B H1BA 109.501 1.55 +5WA H1B C1B H1BB 109.501 1.55 +5WA H1BA C1B H1BB 109.501 1.55 +5WA O1P C1C H1C 109.437 1.50 +5WA O1P C1C H1CA 109.437 1.50 +5WA O1P C1C H1CB 109.437 1.50 +5WA H1C C1C H1CA 109.501 1.55 +5WA H1C C1C H1CB 109.501 1.55 +5WA H1CA C1C H1CB 109.501 1.55 +5WA C6 C1D H1D 109.472 1.50 +5WA C6 C1D H1DA 109.472 1.50 +5WA C6 C1D H1DB 109.472 1.50 +5WA H1D C1D H1DA 109.327 3.00 +5WA H1D C1D H1DB 109.327 3.00 +5WA H1DA C1D H1DB 109.327 3.00 +5WA C2 N1E HN1E 119.879 3.00 +5WA C2 N1E HN1A 119.879 3.00 +5WA HN1E N1E HN1A 120.242 3.00 +5WA C4 N1F HN1F 119.897 3.00 +5WA C4 N1F HN1B 119.897 3.00 +5WA HN1F N1F HN1B 120.206 3.00 +5WA C1Y O1G HO1G 107.353 3.00 +5WA C5 C1H C1I 180.000 3.00 +5WA C1H C1I C1Y 180.000 3.00 +5WA C1V C1J C1U 120.091 1.50 +5WA C1V C1J H1J 119.768 1.50 +5WA C1U C1J H1J 120.141 1.50 +5WA C1W C1K C1U 120.091 1.50 +5WA C1W C1K H1K 119.768 1.50 +5WA C1U C1K H1K 120.141 1.50 +5WA C1A O1N C1V 117.201 1.50 +5WA C1B O1O C1W 117.201 1.50 +5WA C1C O1P C1X 114.326 2.47 +5WA C1J C1U C1K 120.098 1.50 +5WA C1J C1U C1Y 119.951 3.00 +5WA C1K C1U C1Y 119.951 3.00 +5WA C1J C1V O1N 124.754 1.50 +5WA C1J C1V C1X 120.073 1.50 +5WA O1N C1V C1X 115.173 1.50 +5WA C1K C1W O1O 124.754 1.50 +5WA C1K C1W C1X 120.073 1.50 +5WA O1O C1W C1X 115.173 1.50 +5WA O1P C1X C1V 120.213 1.50 +5WA O1P C1X C1W 120.213 1.50 +5WA C1V C1X C1W 119.575 1.50 +5WA O1G C1Y C1I 109.662 3.00 +5WA O1G C1Y C1U 109.606 3.00 +5WA O1G C1Y H1Y 108.203 3.00 +5WA C1I C1Y C1U 112.150 2.86 +5WA C1I C1Y H1Y 108.777 1.50 +5WA C1U C1Y H1Y 108.892 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -213,31 +265,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5WA const_36 N1E C2 N1 C6 180.000 10.0 2 -5WA const_22 C1D C6 N1 C2 180.000 10.0 2 -5WA sp3_sp3_13 C1I C1Y O1G HO1G 180.000 10.0 3 -5WA other_tor_3 C5 C1H C1I C1Y 180.000 10.0 1 -5WA const_38 C1V C1J C1U C1Y 180.000 10.0 2 -5WA const_sp2_sp2_2 C1U C1J C1V O1N 180.000 5.0 2 -5WA const_18 C1W C1K C1U C1Y 180.000 10.0 2 -5WA const_14 C1U C1K C1W O1O 180.000 10.0 2 -5WA sp2_sp2_9 C1J C1V O1N C1A 180.000 5.0 2 -5WA sp2_sp2_11 C1K C1W O1O C1B 180.000 5.0 2 -5WA sp2_sp2_13 C1V C1X O1P C1C 180.000 5.0 2 -5WA sp2_sp2_1 N1 C2 N1E HN1E 180.000 5.0 2 -5WA const_34 N1E C2 N3 C4 180.000 10.0 2 -5WA sp2_sp3_7 C1J C1U C1Y O1G 150.000 10.0 6 -5WA const_sp2_sp2_8 O1N C1V C1X O1P 0.000 5.0 2 -5WA const_12 O1O C1W C1X O1P 0.000 10.0 2 -5WA const_32 N1F C4 N3 C2 180.000 10.0 2 -5WA sp2_sp2_7 N3 C4 N1F HN1F 0.000 5.0 2 -5WA const_30 N1F C4 C5 C1H 0.000 10.0 2 -5WA other_tor_1 C1I C1H C5 C4 90.000 10.0 1 -5WA const_26 C1H C5 C6 C1D 0.000 10.0 2 -5WA sp2_sp3_1 N1 C6 C1D H1D 150.000 10.0 6 -5WA sp3_sp3_2 H1A C1A O1N C1V -60.000 10.0 3 -5WA sp3_sp3_6 H1B C1B O1O C1W -60.000 10.0 3 -5WA sp3_sp3_10 H1C C1C O1P C1X -60.000 10.0 3 +5WA const_0 N1E C2 N1 C6 180.000 0.0 1 +5WA const_1 C1D C6 N1 C2 180.000 0.0 1 +5WA sp3_sp3_1 C1I C1Y O1G HO1G 180.000 10.0 3 +5WA const_2 C1V C1J C1U C1Y 180.000 0.0 1 +5WA const_3 C1U C1J C1V O1N 180.000 0.0 1 +5WA const_4 C1W C1K C1U C1Y 180.000 0.0 1 +5WA const_5 C1U C1K C1W O1O 180.000 0.0 1 +5WA sp2_sp2_1 C1J C1V O1N C1A 180.000 5.0 2 +5WA sp2_sp2_2 C1K C1W O1O C1B 180.000 5.0 2 +5WA sp2_sp2_3 C1V C1X O1P C1C 180.000 5.0 2 +5WA sp2_sp2_4 N1 C2 N1E HN1E 180.000 5.0 2 +5WA const_6 N1E C2 N3 C4 180.000 0.0 1 +5WA sp2_sp3_1 C1J C1U C1Y O1G 150.000 20.0 6 +5WA const_7 O1N C1V C1X O1P 0.000 0.0 1 +5WA const_8 O1O C1W C1X O1P 0.000 0.0 1 +5WA const_9 N1F C4 N3 C2 180.000 0.0 1 +5WA sp2_sp2_5 N3 C4 N1F HN1F 0.000 5.0 2 +5WA const_10 N1F C4 C5 C1H 0.000 0.0 1 +5WA const_11 C1H C5 C6 C1D 0.000 0.0 1 +5WA sp2_sp3_2 N1 C6 C1D H1D 150.000 20.0 6 +5WA sp2_sp3_3 H1A C1A O1N C1V -60.000 20.0 3 +5WA sp2_sp3_4 H1B C1B O1O C1W -60.000 20.0 3 +5WA sp2_sp3_5 H1C C1C O1P C1X -60.000 20.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -246,61 +297,82 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -5WA chir_1 C1Y O1G C1I C1U negative +5WA chir_1 C1Y O1G C1I C1U negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5WA plan-1 C1D 0.020 -5WA plan-1 C1H 0.020 -5WA plan-1 C2 0.020 -5WA plan-1 C4 0.020 -5WA plan-1 C5 0.020 -5WA plan-1 C6 0.020 -5WA plan-1 N1 0.020 -5WA plan-1 N1E 0.020 -5WA plan-1 N1F 0.020 -5WA plan-1 N3 0.020 -5WA plan-2 C1J 0.020 -5WA plan-2 C1K 0.020 -5WA plan-2 C1U 0.020 -5WA plan-2 C1V 0.020 -5WA plan-2 C1W 0.020 -5WA plan-2 C1X 0.020 -5WA plan-2 C1Y 0.020 -5WA plan-2 H1J 0.020 -5WA plan-2 H1K 0.020 -5WA plan-2 O1N 0.020 -5WA plan-2 O1O 0.020 -5WA plan-2 O1P 0.020 -5WA plan-3 C2 0.020 -5WA plan-3 HN1A 0.020 -5WA plan-3 HN1E 0.020 -5WA plan-3 N1E 0.020 -5WA plan-4 C4 0.020 -5WA plan-4 HN1B 0.020 -5WA plan-4 HN1F 0.020 -5WA plan-4 N1F 0.020 +5WA plan-1 C1D 0.020 +5WA plan-1 C1H 0.020 +5WA plan-1 C2 0.020 +5WA plan-1 C4 0.020 +5WA plan-1 C5 0.020 +5WA plan-1 C6 0.020 +5WA plan-1 N1 0.020 +5WA plan-1 N1E 0.020 +5WA plan-1 N1F 0.020 +5WA plan-1 N3 0.020 +5WA plan-2 C1J 0.020 +5WA plan-2 C1K 0.020 +5WA plan-2 C1U 0.020 +5WA plan-2 C1V 0.020 +5WA plan-2 C1W 0.020 +5WA plan-2 C1X 0.020 +5WA plan-2 C1Y 0.020 +5WA plan-2 H1J 0.020 +5WA plan-2 H1K 0.020 +5WA plan-2 O1N 0.020 +5WA plan-2 O1O 0.020 +5WA plan-2 O1P 0.020 +5WA plan-3 C2 0.020 +5WA plan-3 HN1A 0.020 +5WA plan-3 HN1E 0.020 +5WA plan-3 N1E 0.020 +5WA plan-4 C4 0.020 +5WA plan-4 HN1B 0.020 +5WA plan-4 HN1F 0.020 +5WA plan-4 N1F 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5WA ring-1 N1 YES +5WA ring-1 C2 YES +5WA ring-1 N3 YES +5WA ring-1 C4 YES +5WA ring-1 C5 YES +5WA ring-1 C6 YES +5WA ring-2 C1J YES +5WA ring-2 C1K YES +5WA ring-2 C1U YES +5WA ring-2 C1V YES +5WA ring-2 C1W YES +5WA ring-2 C1X YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5WA SMILES ACDLabs 11.02 C(#CC(O)c1cc(OC)c(OC)c(OC)c1)c2c(nc(nc2C)N)N -5WA SMILES_CANONICAL CACTVS 3.352 COc1cc(cc(OC)c1OC)[C@@H](O)C#Cc2c(C)nc(N)nc2N -5WA SMILES CACTVS 3.352 COc1cc(cc(OC)c1OC)[CH](O)C#Cc2c(C)nc(N)nc2N -5WA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 Cc1c(c(nc(n1)N)N)C#C[C@@H](c2cc(c(c(c2)OC)OC)OC)O -5WA SMILES "OpenEye OEToolkits" 1.7.0 Cc1c(c(nc(n1)N)N)C#CC(c2cc(c(c(c2)OC)OC)OC)O -5WA InChI InChI 1.03 InChI=1S/C17H20N4O4/c1-9-11(16(18)21-17(19)20-9)5-6-12(22)10-7-13(23-2)15(25-4)14(8-10)24-3/h7-8,12,22H,1-4H3,(H4,18,19,20,21)/t12-/m0/s1 -5WA InChIKey InChI 1.03 MRGVCWULZNEIIL-LBPRGKRZSA-N +5WA SMILES ACDLabs 11.02 "C(#CC(O)c1cc(OC)c(OC)c(OC)c1)c2c(nc(nc2C)N)N" +5WA SMILES_CANONICAL CACTVS 3.352 "COc1cc(cc(OC)c1OC)[C@@H](O)C#Cc2c(C)nc(N)nc2N" +5WA SMILES CACTVS 3.352 "COc1cc(cc(OC)c1OC)[CH](O)C#Cc2c(C)nc(N)nc2N" +5WA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1c(c(nc(n1)N)N)C#C[C@@H](c2cc(c(c(c2)OC)OC)OC)O" +5WA SMILES "OpenEye OEToolkits" 1.7.0 "Cc1c(c(nc(n1)N)N)C#CC(c2cc(c(c(c2)OC)OC)OC)O" +5WA InChI InChI 1.03 "InChI=1S/C17H20N4O4/c1-9-11(16(18)21-17(19)20-9)5-6-12(22)10-7-13(23-2)15(25-4)14(8-10)24-3/h7-8,12,22H,1-4H3,(H4,18,19,20,21)/t12-/m0/s1" +5WA InChIKey InChI 1.03 MRGVCWULZNEIIL-LBPRGKRZSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5WA acedrg 243 "dictionary generator" -5WA acedrg_database 11 "data source" -5WA rdkit 2017.03.2 "Chemoinformatics tool" -5WA refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5WA acedrg 326 "dictionary generator" +5WA acedrg_database 12 "data source" +5WA rdkit 2023.03.3 "Chemoinformatics tool" +5WA servalcat 0.4.120 'optimization tool' diff --git a/5/5WB.cif b/5/5WB.cif index c1d8816ca..59d3922b6 100644 --- a/5/5WB.cif +++ b/5/5WB.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,126 +7,181 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5WB 5WB 5-[(3S)-3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine NON-POLYMER 48 26 . -# +5WB 5WB "5-[(3S)-3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine" NON-POLYMER 48 26 . + data_comp_5WB -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5WB N1 N NRD6 0 24.810 -28.349 4.731 -5WB C2 C CR6 0 24.863 -28.463 6.082 -5WB N3 N NRD6 0 25.971 -28.772 6.785 -5WB C4 C CR6 0 27.106 -28.983 6.103 -5WB C5 C CR6 0 27.121 -28.878 4.672 -5WB C6 C CR6 0 25.929 -28.553 4.013 -5WB C1A C CH3 0 28.004 -25.884 -0.254 -5WB C1B C CH3 0 34.948 -27.838 0.376 -5WB C1C C CH3 0 31.304 -24.429 -1.595 -5WB C1D C CH3 0 29.399 -31.006 0.770 -5WB C1E C CH3 0 25.778 -28.407 2.527 -5WB N1F N NH2 0 23.736 -28.255 6.767 -5WB N1G N NH2 0 28.205 -29.292 6.812 -5WB C1H C CSP 0 28.345 -29.104 3.946 -5WB C1I C CSP 0 29.322 -29.323 3.296 -5WB C1J C CR16 0 29.895 -27.800 0.826 -5WB C1K C CR16 0 32.207 -28.282 1.244 -5WB O1N O O2 0 29.327 -26.049 -0.771 -5WB O1O O O2 0 33.882 -26.952 0.034 -5WB O1P O O2 0 32.073 -25.579 -1.236 -5WB O1Q O O2 0 30.348 -30.913 1.853 -5WB C1U C CR6 0 30.866 -28.538 1.491 -5WB C1W C CR6 0 30.247 -26.796 -0.079 -5WB C1X C CR6 0 32.585 -27.290 0.339 -5WB C1Y C CR6 0 31.612 -26.518 -0.321 -5WB C1Z C CH1 0 30.501 -29.640 2.469 -5WB H1A H H 0 28.044 -25.664 0.691 -5WB H1AA H H 0 27.507 -26.710 -0.374 -5WB H1AB H H 0 27.558 -25.168 -0.733 -5WB H1B H H 0 34.756 -28.727 0.035 -5WB H1BA H H 0 35.042 -27.873 1.342 -5WB H1BB H H 0 35.775 -27.514 -0.017 -5WB H1C H H 0 30.863 -24.062 -0.813 -5WB H1CA H H 0 30.645 -24.674 -2.266 -5WB H1CB H H 0 31.897 -23.758 -1.970 -5WB H1D H H 0 29.163 -31.938 0.637 -5WB H1DA H H 0 29.798 -30.660 -0.046 -5WB H1DB H H 0 28.596 -30.501 0.973 -5WB H1E H H 0 26.621 -28.582 2.082 -5WB H1EA H H 0 25.490 -27.503 2.321 -5WB H1EB H H 0 25.111 -29.036 2.208 -5WB HN1F H H 0 23.649 -28.582 7.578 -5WB HN1A H H 0 23.084 -27.789 6.407 -5WB HN1G H H 0 28.497 -28.739 7.427 -5WB HN1B H H 0 28.626 -30.046 6.659 -5WB H1J H H 0 28.984 -27.982 0.985 -5WB H1K H H 0 32.867 -28.784 1.696 -5WB H1Z H H 0 31.277 -29.779 3.078 +5WB N1 N1 N N20 0 3.568 0.616 3.444 +5WB C2 C2 C CR6 0 4.514 -0.333 3.617 +5WB N3 N3 N N20 0 4.527 -1.553 3.054 +5WB C4 C4 C CR6 0 3.508 -1.869 2.241 +5WB C5 C5 C CR6 0 2.466 -0.921 2.005 +5WB C6 C6 C CR6 0 2.540 0.326 2.632 +5WB C1A C1A C CH3 0 -3.237 2.586 0.934 +5WB C1B C1B C CH3 0 -1.023 -0.023 -5.543 +5WB C1C C1C C CH3 0 -3.463 3.873 -2.878 +5WB C1D C1D C CH3 0 -1.858 -3.923 0.037 +5WB C1E C1E C CH3 0 1.501 1.399 2.461 +5WB N1F N1F N NH2 0 5.548 -0.030 4.433 +5WB N1G N1G N NH2 0 3.534 -3.092 1.686 +5WB C1H C1H C CSP 0 1.361 -1.230 1.138 +5WB C1I C1I C CSP 0 0.455 -1.500 0.408 +5WB C1J C1J C CR16 0 -1.854 0.368 -0.481 +5WB C1K C1K C CR16 0 -1.116 -0.510 -2.593 +5WB O1N O1N O O 0 -3.032 2.538 -0.485 +5WB O1O O1O O O 0 -1.619 0.873 -4.595 +5WB O1P O1P O O 0 -2.766 2.680 -3.253 +5WB O1Q O1Q O O2 0 -1.694 -2.503 0.255 +5WB C1U C1U C CR6 0 -1.221 -0.630 -1.213 +5WB C1W C1W C CR6 0 -2.388 1.495 -1.112 +5WB C1X C1X C CR6 0 -1.641 0.605 -3.243 +5WB C1Y C1Y C CR6 0 -2.278 1.612 -2.512 +5WB C1Z C1Z C CH1 0 -0.650 -1.849 -0.503 +5WB H1A H1A H H 0 -3.765 1.820 1.213 +5WB H1AA H1AA H H 0 -3.709 3.403 1.162 +5WB H1AB H1AB H H 0 -2.378 2.574 1.388 +5WB H1B H1B H H 0 -0.081 -0.136 -5.336 +5WB H1BA H1BA H H 0 -1.115 0.347 -6.436 +5WB H1BB H1BB H H 0 -1.471 -0.884 -5.503 +5WB H1C H1C H H 0 -4.300 3.640 -2.444 +5WB H1CA H1CA H H 0 -3.650 4.397 -3.673 +5WB H1CB H1CB H H 0 -2.913 4.397 -2.272 +5WB H1D H1D H H 0 -2.583 -4.239 0.595 +5WB H1DA H1DA H H 0 -1.052 -4.406 0.279 +5WB H1DB H1DB H H 0 -2.080 -4.108 -0.888 +5WB H1E H1E H H 0 1.374 1.581 1.517 +5WB H1EA H1EA H H 0 1.791 2.211 2.906 +5WB H1EB H1EB H H 0 0.664 1.103 2.847 +5WB HN1F HN1F H H 0 6.188 -0.615 4.576 +5WB HN1A HN1A H H 0 5.587 0.754 4.827 +5WB HN1G HN1G H H 0 4.198 -3.636 1.864 +5WB HN1B HN1B H H 0 2.904 -3.366 1.147 +5WB H1J H1J H H 0 -1.920 0.274 0.456 +5WB H1K H1K H H 0 -0.685 -1.191 -3.086 +5WB H1Z H1Z H H 0 -0.292 -2.478 -1.188 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5WB N1 N[6a](C[6a]C[6a]C)(C[6a]N[6a]N){1|C<2>,1|C<3>} +5WB C2 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|C<4>,1|N<3>} +5WB N3 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +5WB C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<4>,1|N<2>,1|N<3>} +5WB C5 C[6a](C[6a]N[6a]C)(C[6a]N[6a]N)(CC){1|C<3>} +5WB C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CH3){1|N<2>,2|N<3>} +5WB C1A C(OC[6a])(H)3 +5WB C1B C(OC[6a])(H)3 +5WB C1C C(OC[6a])(H)3 +5WB C1D C(OC)(H)3 +5WB C1E C(C[6a]C[6a]N[6a])(H)3 +5WB N1F N(C[6a]N[6a]2)(H)2 +5WB N1G N(C[6a]C[6a]N[6a])(H)2 +5WB C1H C(C[6a]C[6a]2)(CC) +5WB C1I C(CC[6a]HO)(CC[6a]) +5WB C1J C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +5WB C1K C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +5WB O1N O(C[6a]C[6a]2)(CH3) +5WB O1O O(C[6a]C[6a]2)(CH3) +5WB O1P O(C[6a]C[6a]2)(CH3) +5WB O1Q O(CC[6a]CH)(CH3) +5WB C1U C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|O<2>} +5WB C1W C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|O<2>} +5WB C1X C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|O<2>} +5WB C1Y C[6a](C[6a]C[6a]O)2(OC){1|C<3>,2|H<1>} +5WB C1Z C(C[6a]C[6a]2)(CC)(OC)(H) +5WB H1A H(CHHO) +5WB H1AA H(CHHO) +5WB H1AB H(CHHO) +5WB H1B H(CHHO) +5WB H1BA H(CHHO) +5WB H1BB H(CHHO) +5WB H1C H(CHHO) +5WB H1CA H(CHHO) +5WB H1CB H(CHHO) +5WB H1D H(CHHO) +5WB H1DA H(CHHO) +5WB H1DB H(CHHO) +5WB H1E H(CC[6a]HH) +5WB H1EA H(CC[6a]HH) +5WB H1EB H(CC[6a]HH) +5WB HN1F H(NC[6a]H) +5WB HN1A H(NC[6a]H) +5WB HN1G H(NC[6a]H) +5WB HN1B H(NC[6a]H) +5WB H1J H(C[6a]C[6a]2) +5WB H1K H(C[6a]C[6a]2) +5WB H1Z H(CC[6a]CO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5WB N1 C6 DOUBLE y 1.339 0.0100 1.339 0.0100 -5WB N1 C2 SINGLE y 1.350 0.0100 1.350 0.0100 -5WB C2 N1F SINGLE n 1.334 0.0100 1.334 0.0100 -5WB C2 N3 DOUBLE y 1.342 0.0100 1.342 0.0100 -5WB N3 C4 SINGLE y 1.339 0.0100 1.339 0.0100 -5WB C4 C5 DOUBLE y 1.433 0.0100 1.433 0.0100 -5WB C4 N1G SINGLE n 1.343 0.0100 1.343 0.0100 -5WB C5 C6 SINGLE y 1.376 0.0200 1.376 0.0200 -5WB C5 C1H SINGLE n 1.439 0.0120 1.439 0.0120 -5WB C6 C1E SINGLE n 1.497 0.0100 1.497 0.0100 -5WB C1A O1N SINGLE n 1.424 0.0117 1.424 0.0117 -5WB C1B O1O SINGLE n 1.424 0.0117 1.424 0.0117 -5WB C1C O1P SINGLE n 1.424 0.0117 1.424 0.0117 -5WB C1D O1Q SINGLE n 1.423 0.0198 1.423 0.0198 -5WB C1H C1I TRIPLE n 1.195 0.0100 1.195 0.0100 -5WB C1I C1Z SINGLE n 1.470 0.0140 1.470 0.0140 -5WB C1J C1W DOUBLE y 1.389 0.0100 1.389 0.0100 -5WB C1J C1U SINGLE y 1.386 0.0100 1.386 0.0100 -5WB C1K C1X SINGLE y 1.389 0.0100 1.389 0.0100 -5WB C1K C1U DOUBLE y 1.386 0.0100 1.386 0.0100 -5WB O1N C1W SINGLE n 1.368 0.0100 1.368 0.0100 -5WB O1O C1X SINGLE n 1.368 0.0100 1.368 0.0100 -5WB O1P C1Y SINGLE n 1.377 0.0100 1.377 0.0100 -5WB O1Q C1Z SINGLE n 1.394 0.0200 1.394 0.0200 -5WB C1U C1Z SINGLE n 1.512 0.0100 1.512 0.0100 -5WB C1W C1Y SINGLE y 1.397 0.0100 1.397 0.0100 -5WB C1X C1Y DOUBLE y 1.397 0.0100 1.397 0.0100 -5WB C1A H1A SINGLE n 1.089 0.0100 0.971 0.0157 -5WB C1A H1AA SINGLE n 1.089 0.0100 0.971 0.0157 -5WB C1A H1AB SINGLE n 1.089 0.0100 0.971 0.0157 -5WB C1B H1B SINGLE n 1.089 0.0100 0.971 0.0157 -5WB C1B H1BA SINGLE n 1.089 0.0100 0.971 0.0157 -5WB C1B H1BB SINGLE n 1.089 0.0100 0.971 0.0157 -5WB C1C H1C SINGLE n 1.089 0.0100 0.971 0.0157 -5WB C1C H1CA SINGLE n 1.089 0.0100 0.971 0.0157 -5WB C1C H1CB SINGLE n 1.089 0.0100 0.971 0.0157 -5WB C1D H1D SINGLE n 1.089 0.0100 0.971 0.0146 -5WB C1D H1DA SINGLE n 1.089 0.0100 0.971 0.0146 -5WB C1D H1DB SINGLE n 1.089 0.0100 0.971 0.0146 -5WB C1E H1E SINGLE n 1.089 0.0100 0.971 0.0138 -5WB C1E H1EA SINGLE n 1.089 0.0100 0.971 0.0138 -5WB C1E H1EB SINGLE n 1.089 0.0100 0.971 0.0138 -5WB N1F HN1F SINGLE n 1.016 0.0100 0.877 0.0200 -5WB N1F HN1A SINGLE n 1.016 0.0100 0.877 0.0200 -5WB N1G HN1G SINGLE n 1.016 0.0100 0.877 0.0200 -5WB N1G HN1B SINGLE n 1.016 0.0100 0.877 0.0200 -5WB C1J H1J SINGLE n 1.082 0.0130 0.945 0.0164 -5WB C1K H1K SINGLE n 1.082 0.0130 0.945 0.0164 -5WB C1Z H1Z SINGLE n 1.089 0.0100 0.996 0.0100 +5WB N1 C6 DOUBLE y 1.341 0.0100 1.341 0.0100 +5WB N1 C2 SINGLE y 1.350 0.0100 1.350 0.0100 +5WB C2 N1F SINGLE n 1.350 0.0100 1.350 0.0100 +5WB C2 N3 DOUBLE y 1.343 0.0100 1.343 0.0100 +5WB N3 C4 SINGLE y 1.340 0.0100 1.340 0.0100 +5WB C4 C5 DOUBLE y 1.426 0.0115 1.426 0.0115 +5WB C4 N1G SINGLE n 1.340 0.0100 1.340 0.0100 +5WB C5 C6 SINGLE y 1.397 0.0112 1.397 0.0112 +5WB C5 C1H SINGLE n 1.437 0.0100 1.437 0.0100 +5WB C6 C1E SINGLE n 1.502 0.0100 1.502 0.0100 +5WB C1A O1N SINGLE n 1.424 0.0142 1.424 0.0142 +5WB C1B O1O SINGLE n 1.424 0.0142 1.424 0.0142 +5WB C1C O1P SINGLE n 1.424 0.0142 1.424 0.0142 +5WB C1D O1Q SINGLE n 1.426 0.0200 1.426 0.0200 +5WB C1H C1I TRIPLE n 1.194 0.0100 1.194 0.0100 +5WB C1I C1Z SINGLE n 1.473 0.0130 1.473 0.0130 +5WB C1J C1W DOUBLE y 1.389 0.0100 1.389 0.0100 +5WB C1J C1U SINGLE y 1.391 0.0100 1.391 0.0100 +5WB C1K C1X SINGLE y 1.389 0.0100 1.389 0.0100 +5WB C1K C1U DOUBLE y 1.391 0.0100 1.391 0.0100 +5WB O1N C1W SINGLE n 1.368 0.0100 1.368 0.0100 +5WB O1O C1X SINGLE n 1.368 0.0100 1.368 0.0100 +5WB O1P C1Y SINGLE n 1.377 0.0100 1.377 0.0100 +5WB O1Q C1Z SINGLE n 1.430 0.0171 1.430 0.0171 +5WB C1U C1Z SINGLE n 1.518 0.0100 1.518 0.0100 +5WB C1W C1Y SINGLE y 1.396 0.0100 1.396 0.0100 +5WB C1X C1Y DOUBLE y 1.396 0.0100 1.396 0.0100 +5WB C1A H1A SINGLE n 1.092 0.0100 0.971 0.0159 +5WB C1A H1AA SINGLE n 1.092 0.0100 0.971 0.0159 +5WB C1A H1AB SINGLE n 1.092 0.0100 0.971 0.0159 +5WB C1B H1B SINGLE n 1.092 0.0100 0.971 0.0159 +5WB C1B H1BA SINGLE n 1.092 0.0100 0.971 0.0159 +5WB C1B H1BB SINGLE n 1.092 0.0100 0.971 0.0159 +5WB C1C H1C SINGLE n 1.092 0.0100 0.971 0.0159 +5WB C1C H1CA SINGLE n 1.092 0.0100 0.971 0.0159 +5WB C1C H1CB SINGLE n 1.092 0.0100 0.971 0.0159 +5WB C1D H1D SINGLE n 1.092 0.0100 0.968 0.0164 +5WB C1D H1DA SINGLE n 1.092 0.0100 0.968 0.0164 +5WB C1D H1DB SINGLE n 1.092 0.0100 0.968 0.0164 +5WB C1E H1E SINGLE n 1.092 0.0100 0.969 0.0191 +5WB C1E H1EA SINGLE n 1.092 0.0100 0.969 0.0191 +5WB C1E H1EB SINGLE n 1.092 0.0100 0.969 0.0191 +5WB N1F HN1F SINGLE n 1.013 0.0120 0.877 0.0200 +5WB N1F HN1A SINGLE n 1.013 0.0120 0.877 0.0200 +5WB N1G HN1G SINGLE n 1.013 0.0120 0.875 0.0200 +5WB N1G HN1B SINGLE n 1.013 0.0120 0.875 0.0200 +5WB C1J H1J SINGLE n 1.085 0.0150 0.945 0.0144 +5WB C1K H1K SINGLE n 1.085 0.0150 0.945 0.0144 +5WB C1Z H1Z SINGLE n 1.092 0.0100 0.995 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -135,86 +189,87 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5WB C6 N1 C2 117.291 1.50 -5WB N1 C2 N1F 118.051 1.50 -5WB N1 C2 N3 124.155 1.50 -5WB N1F C2 N3 117.794 1.50 -5WB C2 N3 C4 117.338 1.50 -5WB N3 C4 C5 120.975 1.50 -5WB N3 C4 N1G 117.395 1.55 -5WB C5 C4 N1G 121.629 1.50 -5WB C4 C5 C6 119.892 1.50 -5WB C4 C5 C1H 120.054 1.50 -5WB C6 C5 C1H 120.054 1.50 -5WB N1 C6 C5 120.348 1.50 -5WB N1 C6 C1E 117.152 1.50 -5WB C5 C6 C1E 122.500 2.46 -5WB O1N C1A H1A 109.428 1.50 -5WB O1N C1A H1AA 109.428 1.50 -5WB O1N C1A H1AB 109.428 1.50 -5WB H1A C1A H1AA 109.509 1.50 -5WB H1A C1A H1AB 109.509 1.50 -5WB H1AA C1A H1AB 109.509 1.50 -5WB O1O C1B H1B 109.428 1.50 -5WB O1O C1B H1BA 109.428 1.50 -5WB O1O C1B H1BB 109.428 1.50 -5WB H1B C1B H1BA 109.509 1.50 -5WB H1B C1B H1BB 109.509 1.50 -5WB H1BA C1B H1BB 109.509 1.50 -5WB O1P C1C H1C 109.428 1.50 -5WB O1P C1C H1CA 109.428 1.50 -5WB O1P C1C H1CB 109.428 1.50 -5WB H1C C1C H1CA 109.509 1.50 -5WB H1C C1C H1CB 109.509 1.50 -5WB H1CA C1C H1CB 109.509 1.50 -5WB O1Q C1D H1D 109.698 2.09 -5WB O1Q C1D H1DA 109.698 2.09 -5WB O1Q C1D H1DB 109.698 2.09 -5WB H1D C1D H1DA 109.532 1.53 -5WB H1D C1D H1DB 109.532 1.53 -5WB H1DA C1D H1DB 109.532 1.53 -5WB C6 C1E H1E 109.472 1.50 -5WB C6 C1E H1EA 109.472 1.50 -5WB C6 C1E H1EB 109.472 1.50 -5WB H1E C1E H1EA 109.339 1.66 -5WB H1E C1E H1EB 109.339 1.66 -5WB H1EA C1E H1EB 109.339 1.66 -5WB C2 N1F HN1F 119.826 1.50 -5WB C2 N1F HN1A 119.826 1.50 -5WB HN1F N1F HN1A 120.348 1.96 -5WB C4 N1G HN1G 119.860 1.50 -5WB C4 N1G HN1B 119.860 1.50 -5WB HN1G N1G HN1B 120.280 1.85 -5WB C5 C1H C1I 176.822 1.59 -5WB C1H C1I C1Z 180.000 3.00 -5WB C1W C1J C1U 120.129 1.50 -5WB C1W C1J H1J 119.762 1.50 -5WB C1U C1J H1J 120.109 1.50 -5WB C1X C1K C1U 120.129 1.50 -5WB C1X C1K H1K 119.762 1.50 -5WB C1U C1K H1K 120.109 1.50 -5WB C1A O1N C1W 117.276 1.50 -5WB C1B O1O C1X 117.276 1.50 -5WB C1C O1P C1Y 114.431 1.50 -5WB C1D O1Q C1Z 113.530 1.50 -5WB C1J C1U C1K 120.007 1.50 -5WB C1J C1U C1Z 119.996 2.05 -5WB C1K C1U C1Z 119.996 2.05 -5WB C1J C1W O1N 124.747 1.50 -5WB C1J C1W C1Y 120.061 1.50 -5WB O1N C1W C1Y 115.192 1.50 -5WB C1K C1X O1O 124.747 1.50 -5WB C1K C1X C1Y 120.061 1.50 -5WB O1O C1X C1Y 115.192 1.50 -5WB O1P C1Y C1W 120.194 1.50 -5WB O1P C1Y C1X 120.194 1.50 -5WB C1W C1Y C1X 119.612 1.50 -5WB C1I C1Z O1Q 109.984 1.89 -5WB C1I C1Z C1U 110.391 2.26 -5WB C1I C1Z H1Z 109.370 1.50 -5WB O1Q C1Z C1U 110.545 2.77 -5WB O1Q C1Z H1Z 107.476 3.00 -5WB C1U C1Z H1Z 108.730 1.50 +5WB C6 N1 C2 116.811 1.50 +5WB N1 C2 N1F 117.248 1.50 +5WB N1 C2 N3 125.941 1.50 +5WB N1F C2 N3 116.812 1.50 +5WB C2 N3 C4 116.740 1.50 +5WB N3 C4 C5 120.470 1.50 +5WB N3 C4 N1G 117.095 1.50 +5WB C5 C4 N1G 122.435 1.50 +5WB C4 C5 C6 119.549 2.35 +5WB C4 C5 C1H 120.298 1.50 +5WB C6 C5 C1H 120.153 2.34 +5WB N1 C6 C5 120.490 1.50 +5WB N1 C6 C1E 116.280 1.50 +5WB C5 C6 C1E 123.230 1.50 +5WB O1N C1A H1A 109.437 1.50 +5WB O1N C1A H1AA 109.437 1.50 +5WB O1N C1A H1AB 109.437 1.50 +5WB H1A C1A H1AA 109.501 1.55 +5WB H1A C1A H1AB 109.501 1.55 +5WB H1AA C1A H1AB 109.501 1.55 +5WB O1O C1B H1B 109.437 1.50 +5WB O1O C1B H1BA 109.437 1.50 +5WB O1O C1B H1BB 109.437 1.50 +5WB H1B C1B H1BA 109.501 1.55 +5WB H1B C1B H1BB 109.501 1.55 +5WB H1BA C1B H1BB 109.501 1.55 +5WB O1P C1C H1C 109.437 1.50 +5WB O1P C1C H1CA 109.437 1.50 +5WB O1P C1C H1CB 109.437 1.50 +5WB H1C C1C H1CA 109.501 1.55 +5WB H1C C1C H1CB 109.501 1.55 +5WB H1CA C1C H1CB 109.501 1.55 +5WB O1Q C1D H1D 109.735 3.00 +5WB O1Q C1D H1DA 109.735 3.00 +5WB O1Q C1D H1DB 109.735 3.00 +5WB H1D C1D H1DA 109.526 2.98 +5WB H1D C1D H1DB 109.526 2.98 +5WB H1DA C1D H1DB 109.526 2.98 +5WB C6 C1E H1E 109.472 1.50 +5WB C6 C1E H1EA 109.472 1.50 +5WB C6 C1E H1EB 109.472 1.50 +5WB H1E C1E H1EA 109.327 3.00 +5WB H1E C1E H1EB 109.327 3.00 +5WB H1EA C1E H1EB 109.327 3.00 +5WB C2 N1F HN1F 119.879 3.00 +5WB C2 N1F HN1A 119.879 3.00 +5WB HN1F N1F HN1A 120.242 3.00 +5WB C4 N1G HN1G 119.897 3.00 +5WB C4 N1G HN1B 119.897 3.00 +5WB HN1G N1G HN1B 120.206 3.00 +5WB C5 C1H C1I 180.000 3.00 +5WB C1H C1I C1Z 180.000 3.00 +5WB C1W C1J C1U 120.091 1.50 +5WB C1W C1J H1J 119.768 1.50 +5WB C1U C1J H1J 120.141 1.50 +5WB C1X C1K C1U 120.091 1.50 +5WB C1X C1K H1K 119.768 1.50 +5WB C1U C1K H1K 120.141 1.50 +5WB C1A O1N C1W 117.201 1.50 +5WB C1B O1O C1X 117.201 1.50 +5WB C1C O1P C1Y 114.326 2.47 +5WB C1D O1Q C1Z 113.732 1.50 +5WB C1J C1U C1K 120.098 1.50 +5WB C1J C1U C1Z 119.951 3.00 +5WB C1K C1U C1Z 119.951 3.00 +5WB C1J C1W O1N 124.754 1.50 +5WB C1J C1W C1Y 120.073 1.50 +5WB O1N C1W C1Y 115.173 1.50 +5WB C1K C1X O1O 124.754 1.50 +5WB C1K C1X C1Y 120.073 1.50 +5WB O1O C1X C1Y 115.173 1.50 +5WB O1P C1Y C1W 120.213 1.50 +5WB O1P C1Y C1X 120.213 1.50 +5WB C1W C1Y C1X 119.575 1.50 +5WB C1I C1Z O1Q 110.212 3.00 +5WB C1I C1Z C1U 112.150 2.86 +5WB C1I C1Z H1Z 108.777 1.50 +5WB O1Q C1Z C1U 110.237 3.00 +5WB O1Q C1Z H1Z 107.849 3.00 +5WB C1U C1Z H1Z 108.892 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -225,32 +280,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5WB const_36 N1F C2 N1 C6 180.000 10.0 2 -5WB const_22 C1E C6 N1 C2 180.000 10.0 2 -5WB other_tor_3 C5 C1H C1I C1Z 180.000 10.0 1 -5WB const_38 C1W C1J C1U C1Z 180.000 10.0 2 -5WB const_sp2_sp2_2 C1U C1J C1W O1N 180.000 5.0 2 -5WB const_18 C1X C1K C1U C1Z 180.000 10.0 2 -5WB const_14 C1U C1K C1X O1O 180.000 10.0 2 -5WB sp2_sp2_9 C1J C1W O1N C1A 180.000 5.0 2 -5WB sp2_sp2_11 C1K C1X O1O C1B 180.000 5.0 2 -5WB sp2_sp2_13 C1W C1Y O1P C1C 180.000 5.0 2 -5WB sp2_sp2_1 N1 C2 N1F HN1F 180.000 5.0 2 -5WB const_34 N1F C2 N3 C4 180.000 10.0 2 -5WB sp3_sp3_16 C1I C1Z O1Q C1D 180.000 10.0 3 -5WB sp2_sp3_7 C1J C1U C1Z C1I 150.000 10.0 6 -5WB const_sp2_sp2_8 O1N C1W C1Y O1P 0.000 5.0 2 -5WB const_12 O1O C1X C1Y O1P 0.000 10.0 2 -5WB const_32 N1G C4 N3 C2 180.000 10.0 2 -5WB sp2_sp2_7 N3 C4 N1G HN1G 0.000 5.0 2 -5WB const_30 N1G C4 C5 C1H 0.000 10.0 2 -5WB other_tor_1 C1I C1H C5 C4 90.000 10.0 1 -5WB const_26 C1H C5 C6 C1E 0.000 10.0 2 -5WB sp2_sp3_1 N1 C6 C1E H1E 150.000 10.0 6 -5WB sp3_sp3_2 H1A C1A O1N C1W -60.000 10.0 3 -5WB sp3_sp3_6 H1B C1B O1O C1X -60.000 10.0 3 -5WB sp3_sp3_10 H1C C1C O1P C1Y -60.000 10.0 3 -5WB sp3_sp3_13 H1D C1D O1Q C1Z 180.000 10.0 3 +5WB const_0 N1F C2 N1 C6 180.000 0.0 1 +5WB const_1 C1E C6 N1 C2 180.000 0.0 1 +5WB const_2 C1W C1J C1U C1Z 180.000 0.0 1 +5WB const_3 C1U C1J C1W O1N 180.000 0.0 1 +5WB const_4 C1X C1K C1U C1Z 180.000 0.0 1 +5WB const_5 C1U C1K C1X O1O 180.000 0.0 1 +5WB sp2_sp2_1 C1J C1W O1N C1A 180.000 5.0 2 +5WB sp2_sp2_2 C1K C1X O1O C1B 180.000 5.0 2 +5WB sp2_sp2_3 C1W C1Y O1P C1C 180.000 5.0 2 +5WB sp2_sp2_4 N1 C2 N1F HN1F 180.000 5.0 2 +5WB const_6 N1F C2 N3 C4 180.000 0.0 1 +5WB sp3_sp3_1 C1I C1Z O1Q C1D 180.000 10.0 3 +5WB sp2_sp3_1 C1J C1U C1Z C1I 150.000 20.0 6 +5WB const_7 O1N C1W C1Y O1P 0.000 0.0 1 +5WB const_8 O1O C1X C1Y O1P 0.000 0.0 1 +5WB const_9 N1G C4 N3 C2 180.000 0.0 1 +5WB sp2_sp2_5 N3 C4 N1G HN1G 0.000 5.0 2 +5WB const_10 N1G C4 C5 C1H 0.000 0.0 1 +5WB const_11 C1H C5 C6 C1E 0.000 0.0 1 +5WB sp2_sp3_2 N1 C6 C1E H1E 150.000 20.0 6 +5WB sp2_sp3_3 H1A C1A O1N C1W -60.000 20.0 3 +5WB sp2_sp3_4 H1B C1B O1O C1X -60.000 20.0 3 +5WB sp2_sp3_5 H1C C1C O1P C1Y -60.000 20.0 3 +5WB sp3_sp3_2 H1D C1D O1Q C1Z 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -259,61 +313,82 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -5WB chir_1 C1Z O1Q C1I C1U positive +5WB chir_1 C1Z O1Q C1I C1U positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5WB plan-1 C1E 0.020 -5WB plan-1 C1H 0.020 -5WB plan-1 C2 0.020 -5WB plan-1 C4 0.020 -5WB plan-1 C5 0.020 -5WB plan-1 C6 0.020 -5WB plan-1 N1 0.020 -5WB plan-1 N1F 0.020 -5WB plan-1 N1G 0.020 -5WB plan-1 N3 0.020 -5WB plan-2 C1J 0.020 -5WB plan-2 C1K 0.020 -5WB plan-2 C1U 0.020 -5WB plan-2 C1W 0.020 -5WB plan-2 C1X 0.020 -5WB plan-2 C1Y 0.020 -5WB plan-2 C1Z 0.020 -5WB plan-2 H1J 0.020 -5WB plan-2 H1K 0.020 -5WB plan-2 O1N 0.020 -5WB plan-2 O1O 0.020 -5WB plan-2 O1P 0.020 -5WB plan-3 C2 0.020 -5WB plan-3 HN1A 0.020 -5WB plan-3 HN1F 0.020 -5WB plan-3 N1F 0.020 -5WB plan-4 C4 0.020 -5WB plan-4 HN1B 0.020 -5WB plan-4 HN1G 0.020 -5WB plan-4 N1G 0.020 +5WB plan-1 C1E 0.020 +5WB plan-1 C1H 0.020 +5WB plan-1 C2 0.020 +5WB plan-1 C4 0.020 +5WB plan-1 C5 0.020 +5WB plan-1 C6 0.020 +5WB plan-1 N1 0.020 +5WB plan-1 N1F 0.020 +5WB plan-1 N1G 0.020 +5WB plan-1 N3 0.020 +5WB plan-2 C1J 0.020 +5WB plan-2 C1K 0.020 +5WB plan-2 C1U 0.020 +5WB plan-2 C1W 0.020 +5WB plan-2 C1X 0.020 +5WB plan-2 C1Y 0.020 +5WB plan-2 C1Z 0.020 +5WB plan-2 H1J 0.020 +5WB plan-2 H1K 0.020 +5WB plan-2 O1N 0.020 +5WB plan-2 O1O 0.020 +5WB plan-2 O1P 0.020 +5WB plan-3 C2 0.020 +5WB plan-3 HN1A 0.020 +5WB plan-3 HN1F 0.020 +5WB plan-3 N1F 0.020 +5WB plan-4 C4 0.020 +5WB plan-4 HN1B 0.020 +5WB plan-4 HN1G 0.020 +5WB plan-4 N1G 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5WB ring-1 N1 YES +5WB ring-1 C2 YES +5WB ring-1 N3 YES +5WB ring-1 C4 YES +5WB ring-1 C5 YES +5WB ring-1 C6 YES +5WB ring-2 C1J YES +5WB ring-2 C1K YES +5WB ring-2 C1U YES +5WB ring-2 C1W YES +5WB ring-2 C1X YES +5WB ring-2 C1Y YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5WB SMILES ACDLabs 11.02 C(#CC(OC)c1cc(OC)c(OC)c(OC)c1)c2c(nc(nc2C)N)N -5WB SMILES_CANONICAL CACTVS 3.352 CO[C@H](C#Cc1c(C)nc(N)nc1N)c2cc(OC)c(OC)c(OC)c2 -5WB SMILES CACTVS 3.352 CO[CH](C#Cc1c(C)nc(N)nc1N)c2cc(OC)c(OC)c(OC)c2 -5WB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 Cc1c(c(nc(n1)N)N)C#C[C@H](c2cc(c(c(c2)OC)OC)OC)OC -5WB SMILES "OpenEye OEToolkits" 1.7.0 Cc1c(c(nc(n1)N)N)C#CC(c2cc(c(c(c2)OC)OC)OC)OC -5WB InChI InChI 1.03 InChI=1S/C18H22N4O4/c1-10-12(17(19)22-18(20)21-10)6-7-13(23-2)11-8-14(24-3)16(26-5)15(9-11)25-4/h8-9,13H,1-5H3,(H4,19,20,21,22)/t13-/m1/s1 -5WB InChIKey InChI 1.03 WGUCJULKGMTPOP-CYBMUJFWSA-N +5WB SMILES ACDLabs 11.02 "C(#CC(OC)c1cc(OC)c(OC)c(OC)c1)c2c(nc(nc2C)N)N" +5WB SMILES_CANONICAL CACTVS 3.352 "CO[C@H](C#Cc1c(C)nc(N)nc1N)c2cc(OC)c(OC)c(OC)c2" +5WB SMILES CACTVS 3.352 "CO[CH](C#Cc1c(C)nc(N)nc1N)c2cc(OC)c(OC)c(OC)c2" +5WB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1c(c(nc(n1)N)N)C#C[C@H](c2cc(c(c(c2)OC)OC)OC)OC" +5WB SMILES "OpenEye OEToolkits" 1.7.0 "Cc1c(c(nc(n1)N)N)C#CC(c2cc(c(c(c2)OC)OC)OC)OC" +5WB InChI InChI 1.03 "InChI=1S/C18H22N4O4/c1-10-12(17(19)22-18(20)21-10)6-7-13(23-2)11-8-14(24-3)16(26-5)15(9-11)25-4/h8-9,13H,1-5H3,(H4,19,20,21,22)/t13-/m1/s1" +5WB InChIKey InChI 1.03 WGUCJULKGMTPOP-CYBMUJFWSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5WB acedrg 243 "dictionary generator" -5WB acedrg_database 11 "data source" -5WB rdkit 2017.03.2 "Chemoinformatics tool" -5WB refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5WB acedrg 326 "dictionary generator" +5WB acedrg_database 12 "data source" +5WB rdkit 2023.03.3 "Chemoinformatics tool" +5WB servalcat 0.4.120 'optimization tool' diff --git a/5/5Y2.cif b/5/5Y2.cif index 4d430345a..1c386efc9 100644 --- a/5/5Y2.cif +++ b/5/5Y2.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,124 +7,177 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5Y2 5Y2 ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]ethanamide NON-POLYMER 46 27 . -# +5Y2 5Y2 "~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]ethanamide" NON-POLYMER 46 27 . + data_comp_5Y2 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5Y2 C1 C CR6 0 14.471 -65.137 -3.125 -5Y2 C2 C CR16 0 14.459 -65.862 -1.929 -5Y2 C3 C CR16 0 15.620 -66.407 -1.405 -5Y2 N6 N NH1 0 21.568 -70.059 -0.858 -5Y2 C7 C C 0 16.176 -64.681 -6.210 -5Y2 C8 C CH3 0 15.738 -66.066 -6.593 -5Y2 C9 C CR6 0 18.886 -67.700 -2.018 -5Y2 C10 C CR16 0 19.773 -68.400 -1.107 -5Y2 C11 C CR6 0 20.692 -69.340 -1.612 -5Y2 C12 C CR56 0 19.800 -68.825 -3.783 -5Y2 C13 C CR5 0 20.049 -69.254 -5.075 -5Y2 C14 C CR15 0 21.066 -70.198 -4.961 -5Y2 C15 C CSP 0 19.397 -68.815 -6.258 -5Y2 C16 C CH1 0 21.821 -69.818 0.550 -5Y2 N5 N NSP 0 18.835 -68.465 -7.197 -5Y2 N4 N NRD5 0 21.445 -70.368 -3.705 -5Y2 N2 N NT 0 20.661 -69.518 -2.982 -5Y2 C18 C CH2 0 21.038 -70.598 1.549 -5Y2 C17 C CH2 0 22.482 -70.892 1.344 -5Y2 N3 N NRD6 0 18.900 -67.910 -3.359 -5Y2 N1 N NH1 0 18.020 -66.799 -1.523 -5Y2 C4 C CR6 0 16.826 -66.243 -2.072 -5Y2 C5 C CR16 0 16.880 -65.519 -3.262 -5Y2 C6 C CR6 0 15.706 -64.976 -3.781 -5Y2 C C CH3 0 13.200 -64.555 -3.676 -5Y2 N N NH1 0 15.745 -64.248 -5.001 -5Y2 O O O 0 16.876 -64.000 -6.952 -5Y2 H1 H H 0 13.644 -65.983 -1.470 -5Y2 H2 H H 0 15.593 -66.892 -0.597 -5Y2 H3 H H 0 21.999 -70.703 -1.261 -5Y2 H4 H H 0 15.845 -66.188 -7.551 -5Y2 H5 H H 0 14.804 -66.190 -6.355 -5Y2 H6 H H 0 16.279 -66.721 -6.123 -5Y2 H7 H H 0 19.727 -68.216 -0.185 -5Y2 H8 H H 0 21.448 -70.668 -5.684 -5Y2 H9 H H 0 22.045 -68.889 0.796 -5Y2 H10 H H 0 20.779 -70.145 2.375 -5Y2 H11 H H 0 20.389 -71.245 1.210 -5Y2 H12 H H 0 23.106 -70.619 2.044 -5Y2 H13 H H 0 22.716 -71.719 0.880 -5Y2 H14 H H 0 18.224 -66.492 -0.734 -5Y2 H15 H H 0 17.704 -65.405 -3.719 -5Y2 H16 H H 0 13.095 -64.822 -4.603 -5Y2 H17 H H 0 13.238 -63.586 -3.624 -5Y2 H18 H H 0 12.441 -64.874 -3.162 -5Y2 H19 H H 0 15.470 -63.420 -4.961 +5Y2 C1 C1 C CR6 0 -3.145 -1.622 -2.411 +5Y2 C2 C2 C CR16 0 -1.776 -1.494 -2.647 +5Y2 C3 C3 C CR16 0 -0.913 -1.025 -1.677 +5Y2 N6 N1 N NH1 0 3.368 0.973 3.176 +5Y2 C7 C4 C C 0 -5.881 -0.817 0.049 +5Y2 C8 C5 C CH3 0 -7.327 -1.227 -0.076 +5Y2 C9 C6 C CR6 0 0.724 0.374 0.637 +5Y2 C10 C7 C CR16 0 1.427 0.424 1.883 +5Y2 C11 C8 C CR6 0 2.714 0.955 1.940 +5Y2 C12 C9 C CR56 0 2.531 1.347 -0.415 +5Y2 C13 C10 C CR5 0 3.314 1.890 -1.442 +5Y2 C14 C11 C CR15 0 4.483 2.287 -0.882 +5Y2 C15 C12 C CSP 0 2.932 1.997 -2.806 +5Y2 C16 C13 C CH1 0 4.703 1.417 3.453 +5Y2 N5 N2 N NSP 0 2.624 2.083 -3.904 +5Y2 N4 N3 N N20 0 4.465 2.020 0.426 +5Y2 N2 N4 N NH0 0 3.257 1.427 0.749 +5Y2 C18 C14 C CH2 0 5.422 0.819 4.596 +5Y2 C17 C15 C CH2 0 5.832 0.497 3.211 +5Y2 N3 N5 N N20 0 1.288 0.819 -0.483 +5Y2 N1 N6 N NH1 0 -0.540 -0.168 0.605 +5Y2 C4 C16 C CR6 0 -1.398 -0.634 -0.439 +5Y2 C5 C17 C CR16 0 -2.751 -0.774 -0.164 +5Y2 C6 C18 C CR6 0 -3.627 -1.265 -1.134 +5Y2 C C19 C CH3 0 -4.042 -2.143 -3.510 +5Y2 N N7 N NH1 0 -5.031 -1.367 -0.867 +5Y2 O O1 O O 0 -5.532 -0.023 0.916 +5Y2 H1 H1 H H 0 -1.428 -1.736 -3.491 +5Y2 H2 H2 H H 0 0.003 -0.949 -1.869 +5Y2 H3 H3 H H 0 2.887 0.688 3.848 +5Y2 H4 H4 H H 0 -7.846 -0.807 0.627 +5Y2 H5 H5 H H 0 -7.400 -2.190 0.003 +5Y2 H6 H6 H H 0 -7.670 -0.949 -0.938 +5Y2 H7 H7 H H 0 1.011 0.092 2.660 +5Y2 H8 H8 H H 0 5.204 2.692 -1.342 +5Y2 H9 H9 H H 0 4.883 2.368 3.285 +5Y2 H10 H10 H H 0 4.963 0.124 5.109 +5Y2 H11 H11 H H 0 6.007 1.401 5.121 +5Y2 H12 H12 H H 0 6.678 0.876 2.900 +5Y2 H13 H13 H H 0 5.628 -0.397 2.869 +5Y2 H14 H14 H H 0 -0.892 -0.241 1.400 +5Y2 H15 H15 H H 0 -3.081 -0.529 0.684 +5Y2 H16 H16 H H 0 -3.557 -2.178 -4.352 +5Y2 H17 H17 H H 0 -4.808 -1.553 -3.612 +5Y2 H18 H18 H H 0 -4.353 -3.035 -3.281 +5Y2 H19 H19 H H 0 -5.433 -1.973 -1.355 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5Y2 C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CH3){1|C<3>,2|H<1>} +5Y2 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|N<3>} +5Y2 C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +5Y2 N6 N(C[6]N[5a,6]C[6])(C[3]C[3]2H)(H) +5Y2 C7 C(NC[6a]H)(CH3)(O) +5Y2 C8 C(CNO)(H)3 +5Y2 C9 C[6](N[6]C[5a,6])(C[6]C[6]H)(NC[6a]H){1|C<3>,2|N<3>} +5Y2 C10 C[6](C[6]N[5a,6]N)(C[6]N[6]N)(H){1|C<3>,1|N<2>} +5Y2 C11 C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(NC[3]H){1|N<2>,1|N<3>,2|C<3>} +5Y2 C12 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]){1|C<3>,1|H<1>,2|N<3>} +5Y2 C13 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)(CN){2|C<3>} +5Y2 C14 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(H){1|C<3>,1|N<2>} +5Y2 C15 C(C[5a]C[5a,6]C[5a])(N) +5Y2 C16 C[3](C[3]C[3]HH)2(NC[6]H)(H) +5Y2 N5 N(CC[5a]) +5Y2 N4 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|C<3>,1|N<2>,1|N<3>} +5Y2 N2 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]N){1|C<2>,1|C<3>,2|H<1>} +5Y2 C18 C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2 +5Y2 C17 C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2 +5Y2 N3 N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]N){1|C<2>,1|H<1>,1|N<2>,2|C<3>} +5Y2 N1 N(C[6]C[6]N[6])(C[6a]C[6a]2)(H) +5Y2 C4 C[6a](C[6a]C[6a]H)2(NC[6]H){1|C<3>,1|H<1>,1|N<3>} +5Y2 C5 C[6a](C[6a]C[6a]N)2(H){1|C<3>,1|C<4>,1|H<1>} +5Y2 C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCH){1|C<3>,1|H<1>,1|N<3>} +5Y2 C C(C[6a]C[6a]2)(H)3 +5Y2 N N(C[6a]C[6a]2)(CCO)(H) +5Y2 O O(CCN) +5Y2 H1 H(C[6a]C[6a]2) +5Y2 H2 H(C[6a]C[6a]2) +5Y2 H3 H(NC[3]C[6]) +5Y2 H4 H(CCHH) +5Y2 H5 H(CCHH) +5Y2 H6 H(CCHH) +5Y2 H7 H(C[6]C[6]2) +5Y2 H8 H(C[5a]C[5a]N[5a]) +5Y2 H9 H(C[3]C[3]2N) +5Y2 H10 H(C[3]C[3]2H) +5Y2 H11 H(C[3]C[3]2H) +5Y2 H12 H(C[3]C[3]2H) +5Y2 H13 H(C[3]C[3]2H) +5Y2 H14 H(NC[6a]C[6]) +5Y2 H15 H(C[6a]C[6a]2) +5Y2 H16 H(CC[6a]HH) +5Y2 H17 H(CC[6a]HH) +5Y2 H18 H(CC[6a]HH) +5Y2 H19 H(NC[6a]C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5Y2 C7 O DOUBLE n 1.226 0.0169 1.226 0.0169 -5Y2 C15 N5 TRIPLE n 1.149 0.0200 1.149 0.0200 -5Y2 C13 C15 SINGLE n 1.420 0.0100 1.420 0.0100 -5Y2 C7 C8 SINGLE n 1.501 0.0141 1.501 0.0141 -5Y2 C7 N SINGLE n 1.353 0.0110 1.353 0.0110 -5Y2 C6 N SINGLE n 1.419 0.0123 1.419 0.0123 -5Y2 C13 C14 SINGLE y 1.371 0.0200 1.371 0.0200 -5Y2 C12 C13 DOUBLE y 1.399 0.0200 1.399 0.0200 -5Y2 C14 N4 DOUBLE y 1.315 0.0104 1.315 0.0104 -5Y2 C12 N3 SINGLE y 1.345 0.0116 1.345 0.0116 -5Y2 C12 N2 SINGLE y 1.372 0.0113 1.372 0.0113 -5Y2 C5 C6 SINGLE y 1.390 0.0100 1.390 0.0100 -5Y2 C1 C6 DOUBLE y 1.401 0.0100 1.401 0.0100 -5Y2 N4 N2 SINGLE y 1.366 0.0181 1.366 0.0181 -5Y2 C1 C SINGLE n 1.499 0.0139 1.499 0.0139 -5Y2 C9 N3 DOUBLE y 1.327 0.0200 1.327 0.0200 -5Y2 C4 C5 DOUBLE y 1.391 0.0100 1.391 0.0100 -5Y2 C11 N2 SINGLE y 1.379 0.0122 1.379 0.0122 -5Y2 C1 C2 SINGLE y 1.393 0.0100 1.393 0.0100 -5Y2 C9 N1 SINGLE n 1.338 0.0122 1.338 0.0122 -5Y2 C9 C10 SINGLE y 1.430 0.0200 1.430 0.0200 -5Y2 N1 C4 SINGLE n 1.424 0.0108 1.424 0.0108 -5Y2 C3 C4 SINGLE y 1.386 0.0100 1.386 0.0100 -5Y2 C10 C11 DOUBLE y 1.398 0.0160 1.398 0.0160 -5Y2 N6 C11 SINGLE n 1.347 0.0200 1.347 0.0200 -5Y2 C2 C3 DOUBLE y 1.383 0.0100 1.383 0.0100 -5Y2 N6 C16 SINGLE n 1.447 0.0200 1.447 0.0200 -5Y2 C16 C18 SINGLE n 1.490 0.0100 1.490 0.0100 -5Y2 C16 C17 SINGLE n 1.490 0.0100 1.490 0.0100 -5Y2 C18 C17 SINGLE n 1.486 0.0159 1.486 0.0159 -5Y2 C2 H1 SINGLE n 1.082 0.0130 0.943 0.0173 -5Y2 C3 H2 SINGLE n 1.082 0.0130 0.942 0.0183 -5Y2 N6 H3 SINGLE n 1.016 0.0100 0.873 0.0200 -5Y2 C8 H4 SINGLE n 1.089 0.0100 0.971 0.0140 -5Y2 C8 H5 SINGLE n 1.089 0.0100 0.971 0.0140 -5Y2 C8 H6 SINGLE n 1.089 0.0100 0.971 0.0140 -5Y2 C10 H7 SINGLE n 1.082 0.0130 0.941 0.0156 -5Y2 C14 H8 SINGLE n 1.082 0.0130 0.943 0.0179 -5Y2 C16 H9 SINGLE n 1.089 0.0100 0.987 0.0159 -5Y2 C18 H10 SINGLE n 1.089 0.0100 0.977 0.0155 -5Y2 C18 H11 SINGLE n 1.089 0.0100 0.977 0.0155 -5Y2 C17 H12 SINGLE n 1.089 0.0100 0.977 0.0155 -5Y2 C17 H13 SINGLE n 1.089 0.0100 0.977 0.0155 -5Y2 N1 H14 SINGLE n 1.016 0.0100 0.870 0.0200 -5Y2 C5 H15 SINGLE n 1.082 0.0130 0.949 0.0200 -5Y2 C H16 SINGLE n 1.089 0.0100 0.971 0.0135 -5Y2 C H17 SINGLE n 1.089 0.0100 0.971 0.0135 -5Y2 C H18 SINGLE n 1.089 0.0100 0.971 0.0135 -5Y2 N H19 SINGLE n 1.016 0.0100 0.874 0.0200 +5Y2 C7 O DOUBLE n 1.226 0.0167 1.226 0.0167 +5Y2 C15 N5 TRIPLE n 1.143 0.0100 1.143 0.0100 +5Y2 C13 C15 SINGLE n 1.421 0.0100 1.421 0.0100 +5Y2 C7 C8 SINGLE n 1.500 0.0160 1.500 0.0160 +5Y2 C7 N SINGLE n 1.353 0.0115 1.353 0.0115 +5Y2 C6 N SINGLE n 1.421 0.0100 1.421 0.0100 +5Y2 C13 C14 SINGLE y 1.361 0.0187 1.361 0.0187 +5Y2 C12 C13 DOUBLE y 1.403 0.0200 1.403 0.0200 +5Y2 C14 N4 DOUBLE y 1.336 0.0200 1.336 0.0200 +5Y2 C12 N3 SINGLE n 1.350 0.0100 1.350 0.0100 +5Y2 C12 N2 SINGLE y 1.361 0.0194 1.361 0.0194 +5Y2 C5 C6 SINGLE y 1.391 0.0100 1.391 0.0100 +5Y2 C1 C6 DOUBLE y 1.401 0.0100 1.401 0.0100 +5Y2 N4 N2 SINGLE y 1.380 0.0124 1.380 0.0124 +5Y2 C1 C SINGLE n 1.495 0.0200 1.495 0.0200 +5Y2 C9 N3 DOUBLE n 1.325 0.0125 1.325 0.0125 +5Y2 C4 C5 DOUBLE y 1.386 0.0100 1.386 0.0100 +5Y2 C11 N2 SINGLE n 1.382 0.0100 1.382 0.0100 +5Y2 C1 C2 SINGLE y 1.394 0.0100 1.394 0.0100 +5Y2 C9 N1 SINGLE n 1.344 0.0189 1.344 0.0189 +5Y2 C9 C10 SINGLE n 1.412 0.0200 1.412 0.0200 +5Y2 N1 C4 SINGLE n 1.419 0.0107 1.419 0.0107 +5Y2 C3 C4 SINGLE y 1.387 0.0127 1.387 0.0127 +5Y2 C10 C11 DOUBLE n 1.378 0.0162 1.378 0.0162 +5Y2 N6 C11 SINGLE n 1.357 0.0200 1.357 0.0200 +5Y2 C2 C3 DOUBLE y 1.383 0.0100 1.383 0.0100 +5Y2 N6 C16 SINGLE n 1.429 0.0100 1.429 0.0100 +5Y2 C16 C18 SINGLE n 1.474 0.0200 1.474 0.0200 +5Y2 C16 C17 SINGLE n 1.474 0.0200 1.474 0.0200 +5Y2 C18 C17 SINGLE n 1.484 0.0200 1.484 0.0200 +5Y2 C2 H1 SINGLE n 1.085 0.0150 0.944 0.0143 +5Y2 C3 H2 SINGLE n 1.085 0.0150 0.942 0.0183 +5Y2 N6 H3 SINGLE n 1.013 0.0120 0.870 0.0200 +5Y2 C8 H4 SINGLE n 1.092 0.0100 0.969 0.0173 +5Y2 C8 H5 SINGLE n 1.092 0.0100 0.969 0.0173 +5Y2 C8 H6 SINGLE n 1.092 0.0100 0.969 0.0173 +5Y2 C10 H7 SINGLE n 1.085 0.0150 0.942 0.0196 +5Y2 C14 H8 SINGLE n 1.085 0.0150 0.946 0.0200 +5Y2 C16 H9 SINGLE n 1.092 0.0100 0.982 0.0100 +5Y2 C18 H10 SINGLE n 1.092 0.0100 0.978 0.0132 +5Y2 C18 H11 SINGLE n 1.092 0.0100 0.978 0.0132 +5Y2 C17 H12 SINGLE n 1.092 0.0100 0.978 0.0132 +5Y2 C17 H13 SINGLE n 1.092 0.0100 0.978 0.0132 +5Y2 N1 H14 SINGLE n 1.013 0.0120 0.869 0.0200 +5Y2 C5 H15 SINGLE n 1.085 0.0150 0.946 0.0200 +5Y2 C H16 SINGLE n 1.092 0.0100 0.972 0.0144 +5Y2 C H17 SINGLE n 1.092 0.0100 0.972 0.0144 +5Y2 C H18 SINGLE n 1.092 0.0100 0.972 0.0144 +5Y2 N H19 SINGLE n 1.013 0.0120 0.879 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -133,90 +185,91 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5Y2 C6 C1 C 121.755 1.50 -5Y2 C6 C1 C2 117.467 1.50 -5Y2 C C1 C2 120.779 1.50 -5Y2 C1 C2 C3 121.101 1.50 -5Y2 C1 C2 H1 119.434 1.50 -5Y2 C3 C2 H1 119.464 1.50 -5Y2 C4 C3 C2 120.277 1.50 -5Y2 C4 C3 H2 119.721 1.50 -5Y2 C2 C3 H2 120.002 1.50 -5Y2 C11 N6 C16 121.714 3.00 -5Y2 C11 N6 H3 118.512 2.72 -5Y2 C16 N6 H3 119.773 1.50 -5Y2 O C7 C8 121.781 1.50 -5Y2 O C7 N 123.122 1.50 -5Y2 C8 C7 N 115.097 1.50 -5Y2 C7 C8 H4 109.546 1.50 -5Y2 C7 C8 H5 109.546 1.50 -5Y2 C7 C8 H6 109.546 1.50 -5Y2 H4 C8 H5 109.365 1.50 -5Y2 H4 C8 H6 109.365 1.50 -5Y2 H5 C8 H6 109.365 1.50 -5Y2 N3 C9 N1 118.079 1.93 -5Y2 N3 C9 C10 121.837 1.66 -5Y2 N1 C9 C10 120.084 2.97 -5Y2 C9 C10 C11 119.734 1.50 -5Y2 C9 C10 H7 119.626 2.56 -5Y2 C11 C10 H7 120.640 1.50 -5Y2 N2 C11 C10 119.627 3.00 -5Y2 N2 C11 N6 119.627 3.00 -5Y2 C10 C11 N6 120.746 3.00 -5Y2 C13 C12 N3 127.237 1.50 -5Y2 C13 C12 N2 109.176 1.50 -5Y2 N3 C12 N2 123.587 1.50 -5Y2 C15 C13 C14 127.628 1.90 -5Y2 C15 C13 C12 126.382 2.25 -5Y2 C14 C13 C12 105.990 1.50 -5Y2 C13 C14 N4 110.501 1.50 -5Y2 C13 C14 H8 125.756 2.15 -5Y2 N4 C14 H8 123.743 1.55 -5Y2 N5 C15 C13 178.257 1.50 -5Y2 N6 C16 C18 118.619 1.50 -5Y2 N6 C16 C17 118.619 1.50 -5Y2 N6 C16 H9 116.356 1.50 -5Y2 C18 C16 C17 60.272 1.50 -5Y2 C18 C16 H9 116.756 1.50 -5Y2 C17 C16 H9 116.756 1.50 -5Y2 C14 N4 N2 104.585 1.50 -5Y2 C12 N2 N4 111.210 1.50 -5Y2 C12 N2 C11 109.471 3.00 -5Y2 N4 N2 C11 109.471 3.00 -5Y2 C16 C18 C17 60.005 1.50 -5Y2 C16 C18 H10 117.644 1.50 -5Y2 C16 C18 H11 117.644 1.50 -5Y2 C17 C18 H10 117.795 1.50 -5Y2 C17 C18 H11 117.795 1.50 -5Y2 H10 C18 H11 115.138 1.50 -5Y2 C16 C17 C18 60.005 1.50 -5Y2 C16 C17 H12 117.644 1.50 -5Y2 C16 C17 H13 117.644 1.50 -5Y2 C18 C17 H12 117.795 1.50 -5Y2 C18 C17 H13 117.795 1.50 -5Y2 H12 C17 H13 115.138 1.50 -5Y2 C12 N3 C9 112.368 1.50 -5Y2 C9 N1 C4 128.163 3.00 -5Y2 C9 N1 H14 115.337 3.00 -5Y2 C4 N1 H14 116.500 2.81 -5Y2 C5 C4 N1 119.409 2.62 -5Y2 C5 C4 C3 121.154 1.50 -5Y2 N1 C4 C3 119.437 2.48 -5Y2 C6 C5 C4 118.900 1.76 -5Y2 C6 C5 H15 120.505 1.50 -5Y2 C4 C5 H15 120.596 1.50 -5Y2 N C6 C5 120.428 1.50 -5Y2 N C6 C1 118.471 1.52 -5Y2 C5 C6 C1 121.102 1.50 -5Y2 C1 C H16 109.584 1.50 -5Y2 C1 C H17 109.584 1.50 -5Y2 C1 C H18 109.584 1.50 -5Y2 H16 C H17 109.348 1.50 -5Y2 H16 C H18 109.348 1.50 -5Y2 H17 C H18 109.348 1.50 -5Y2 C7 N C6 127.479 2.59 -5Y2 C7 N H19 116.576 1.78 -5Y2 C6 N H19 115.950 2.41 +5Y2 C6 C1 C 121.703 1.50 +5Y2 C6 C1 C2 117.469 1.50 +5Y2 C C1 C2 120.828 1.50 +5Y2 C1 C2 C3 121.043 1.50 +5Y2 C1 C2 H1 119.482 1.50 +5Y2 C3 C2 H1 119.475 1.50 +5Y2 C4 C3 C2 120.366 1.50 +5Y2 C4 C3 H2 119.690 1.50 +5Y2 C2 C3 H2 119.944 1.50 +5Y2 C11 N6 C16 121.445 3.00 +5Y2 C11 N6 H3 118.781 3.00 +5Y2 C16 N6 H3 119.774 1.67 +5Y2 O C7 C8 121.839 1.50 +5Y2 O C7 N 123.036 1.50 +5Y2 C8 C7 N 115.125 1.50 +5Y2 C7 C8 H4 109.598 1.50 +5Y2 C7 C8 H5 109.598 1.50 +5Y2 C7 C8 H6 109.598 1.50 +5Y2 H4 C8 H5 109.363 2.66 +5Y2 H4 C8 H6 109.363 2.66 +5Y2 H5 C8 H6 109.363 2.66 +5Y2 N3 C9 N1 119.883 2.35 +5Y2 N3 C9 C10 121.883 1.50 +5Y2 N1 C9 C10 118.234 3.00 +5Y2 C9 C10 C11 119.907 2.73 +5Y2 C9 C10 H7 119.539 3.00 +5Y2 C11 C10 H7 120.555 1.50 +5Y2 N2 C11 C10 119.878 3.00 +5Y2 N2 C11 N6 117.342 3.00 +5Y2 C10 C11 N6 122.780 3.00 +5Y2 C13 C12 N3 131.148 3.00 +5Y2 C13 C12 N2 107.633 1.50 +5Y2 N3 C12 N2 121.219 3.00 +5Y2 C15 C13 C14 127.013 3.00 +5Y2 C15 C13 C12 125.493 3.00 +5Y2 C14 C13 C12 107.494 3.00 +5Y2 C13 C14 N4 109.593 3.00 +5Y2 C13 C14 H8 125.526 3.00 +5Y2 N4 C14 H8 124.881 1.50 +5Y2 N5 C15 C13 180.000 3.00 +5Y2 N6 C16 C18 118.740 1.50 +5Y2 N6 C16 C17 118.740 1.50 +5Y2 N6 C16 H9 116.163 1.50 +5Y2 C18 C16 C17 60.087 1.50 +5Y2 C18 C16 H9 115.878 1.50 +5Y2 C17 C16 H9 115.878 1.50 +5Y2 C14 N4 N2 106.359 3.00 +5Y2 C12 N2 N4 108.921 2.28 +5Y2 C12 N2 C11 120.787 3.00 +5Y2 N4 N2 C11 130.292 3.00 +5Y2 C16 C18 C17 59.865 1.50 +5Y2 C16 C18 H10 117.775 1.50 +5Y2 C16 C18 H11 117.775 1.50 +5Y2 C17 C18 H10 117.837 1.50 +5Y2 C17 C18 H11 117.837 1.50 +5Y2 H10 C18 H11 114.989 1.50 +5Y2 C16 C17 C18 59.865 1.50 +5Y2 C16 C17 H12 117.775 1.50 +5Y2 C16 C17 H13 117.775 1.50 +5Y2 C18 C17 H12 117.837 1.50 +5Y2 C18 C17 H13 117.837 1.50 +5Y2 H12 C17 H13 114.989 1.50 +5Y2 C12 N3 C9 116.327 1.50 +5Y2 C9 N1 C4 128.355 3.00 +5Y2 C9 N1 H14 115.096 3.00 +5Y2 C4 N1 H14 116.547 3.00 +5Y2 C5 C4 N1 119.374 3.00 +5Y2 C5 C4 C3 121.102 1.50 +5Y2 N1 C4 C3 119.524 3.00 +5Y2 C6 C5 C4 118.854 3.00 +5Y2 C6 C5 H15 120.389 1.50 +5Y2 C4 C5 H15 120.757 1.50 +5Y2 N C6 C5 120.441 1.50 +5Y2 N C6 C1 118.394 2.08 +5Y2 C5 C6 C1 121.166 1.50 +5Y2 C1 C H16 109.579 1.50 +5Y2 C1 C H17 109.579 1.50 +5Y2 C1 C H18 109.579 1.50 +5Y2 H16 C H17 109.334 1.91 +5Y2 H16 C H18 109.334 1.91 +5Y2 H17 C H18 109.334 1.91 +5Y2 C7 N C6 127.315 3.00 +5Y2 C7 N H19 116.643 3.00 +5Y2 C6 N H19 116.042 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -227,33 +280,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5Y2 const_39 C C1 C2 C3 180.000 10.0 2 -5Y2 const_22 C4 C5 C6 N 180.000 10.0 2 -5Y2 sp2_sp3_9 C6 C1 C H18 30.000 10.0 6 -5Y2 const_11 C15 C13 C14 N4 180.000 10.0 2 -5Y2 sp2_sp3_1 O C7 C8 H4 0.000 10.0 6 -5Y2 const_13 C13 C14 N4 N2 0.000 10.0 2 -5Y2 sp3_sp3_1 N6 C16 C18 C17 60.000 10.0 3 -5Y2 sp3_sp3_25 H9 C16 C17 C18 -60.000 10.0 3 -5Y2 const_15 C12 N2 N4 C14 0.000 10.0 2 -5Y2 const_35 H1 C2 C3 C4 180.000 10.0 2 -5Y2 sp2_sp2_31 C3 C4 N1 C9 0.000 5.0 2 -5Y2 const_29 C2 C3 C4 C5 0.000 10.0 2 -5Y2 const_24 H15 C5 C6 N 0.000 10.0 2 -5Y2 sp2_sp2_19 C1 C6 N C7 0.000 5.0 2 -5Y2 const_32 H2 C3 C4 N1 0.000 10.0 2 -5Y2 sp2_sp3_16 H3 N6 C16 C17 180.000 10.0 6 -5Y2 sp2_sp2_35 C10 C11 N6 C16 0.000 5.0 2 -5Y2 sp2_sp2_17 C5 C6 N C7 180.000 5.0 2 -5Y2 sp2_sp3_3 O C7 C8 H6 -120.000 10.0 6 -5Y2 sp2_sp2_2 N1 C9 N3 C12 180.000 5.0 2 -5Y2 sp2_sp2_25 C11 C10 C9 N3 0.000 5.0 2 -5Y2 sp2_sp2_28 H7 C10 C9 N1 0.000 5.0 2 -5Y2 sp2_sp2_10 C9 C10 C11 N6 180.000 5.0 2 -5Y2 sp2_sp2_7 N6 C11 N2 C12 180.000 5.0 2 -5Y2 const_sp2_sp2_8 N3 C12 C13 C15 0.000 5.0 2 -5Y2 const_sp2_sp2_1 C13 C12 N2 N4 0.000 5.0 2 -5Y2 sp2_sp2_4 C13 C12 N3 C9 180.000 5.0 2 +5Y2 const_0 C C1 C2 C3 180.000 0.0 1 +5Y2 const_1 C C1 C6 N 0.000 0.0 1 +5Y2 sp2_sp3_1 C6 C1 C H16 150.000 20.0 6 +5Y2 const_2 C15 C13 C14 N4 180.000 0.0 1 +5Y2 const_3 C13 C14 N4 N2 0.000 0.0 1 +5Y2 sp3_sp3_1 N6 C16 C18 C17 60.000 10.0 3 +5Y2 sp3_sp3_2 N6 C16 C17 H12 180.000 10.0 3 +5Y2 const_4 C12 N2 N4 C14 0.000 0.0 1 +5Y2 const_5 C1 C2 C3 C4 0.000 0.0 1 +5Y2 sp2_sp2_1 C5 C4 N1 C9 180.000 5.0 2 +5Y2 const_6 N1 C4 C5 C6 180.000 0.0 1 +5Y2 const_7 C4 C5 C6 N 180.000 0.0 1 +5Y2 sp2_sp2_2 C5 C6 N C7 180.000 5.0 2 +5Y2 const_8 C2 C3 C4 N1 180.000 0.0 1 +5Y2 sp2_sp3_2 C11 N6 C16 C18 120.000 20.0 6 +5Y2 sp2_sp2_3 N2 C11 N6 C16 180.000 5.0 2 +5Y2 sp2_sp2_4 O C7 N C6 0.000 5.0 2 +5Y2 sp2_sp3_3 O C7 C8 H4 0.000 20.0 6 +5Y2 sp2_sp2_5 N1 C9 N3 C12 180.000 5.0 1 +5Y2 sp2_sp2_6 N3 C9 N1 C4 0.000 5.0 2 +5Y2 sp2_sp2_7 C11 C10 C9 N1 180.000 5.0 1 +5Y2 sp2_sp2_8 C9 C10 C11 N6 180.000 5.0 1 +5Y2 sp2_sp2_9 N6 C11 N2 C12 180.000 5.0 1 +5Y2 const_9 N3 C12 C13 C15 0.000 0.0 1 +5Y2 const_10 C13 C12 N2 N4 0.000 0.0 1 +5Y2 sp2_sp2_10 C13 C12 N3 C9 180.000 5.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -262,72 +315,108 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -5Y2 chir_1 C16 N6 C18 C17 both +5Y2 chir_1 C16 N6 C18 C17 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5Y2 plan-1 C10 0.020 -5Y2 plan-1 C11 0.020 -5Y2 plan-1 C12 0.020 -5Y2 plan-1 C13 0.020 -5Y2 plan-1 C14 0.020 -5Y2 plan-1 C15 0.020 -5Y2 plan-1 C9 0.020 -5Y2 plan-1 H7 0.020 -5Y2 plan-1 H8 0.020 -5Y2 plan-1 N1 0.020 -5Y2 plan-1 N2 0.020 -5Y2 plan-1 N3 0.020 -5Y2 plan-1 N4 0.020 -5Y2 plan-1 N6 0.020 -5Y2 plan-2 C 0.020 -5Y2 plan-2 C1 0.020 -5Y2 plan-2 C2 0.020 -5Y2 plan-2 C3 0.020 -5Y2 plan-2 C4 0.020 -5Y2 plan-2 C5 0.020 -5Y2 plan-2 C6 0.020 -5Y2 plan-2 H1 0.020 -5Y2 plan-2 H15 0.020 -5Y2 plan-2 H2 0.020 -5Y2 plan-2 N 0.020 -5Y2 plan-2 N1 0.020 -5Y2 plan-3 C11 0.020 -5Y2 plan-3 C16 0.020 -5Y2 plan-3 H3 0.020 -5Y2 plan-3 N6 0.020 -5Y2 plan-4 C7 0.020 -5Y2 plan-4 C8 0.020 -5Y2 plan-4 N 0.020 -5Y2 plan-4 O 0.020 -5Y2 plan-5 C4 0.020 -5Y2 plan-5 C9 0.020 -5Y2 plan-5 H14 0.020 -5Y2 plan-5 N1 0.020 -5Y2 plan-6 C6 0.020 -5Y2 plan-6 C7 0.020 -5Y2 plan-6 H19 0.020 -5Y2 plan-6 N 0.020 +5Y2 plan-1 C 0.020 +5Y2 plan-1 C1 0.020 +5Y2 plan-1 C2 0.020 +5Y2 plan-1 C3 0.020 +5Y2 plan-1 C4 0.020 +5Y2 plan-1 C5 0.020 +5Y2 plan-1 C6 0.020 +5Y2 plan-1 H1 0.020 +5Y2 plan-1 H15 0.020 +5Y2 plan-1 H2 0.020 +5Y2 plan-1 N 0.020 +5Y2 plan-1 N1 0.020 +5Y2 plan-2 C11 0.020 +5Y2 plan-2 C12 0.020 +5Y2 plan-2 C13 0.020 +5Y2 plan-2 C14 0.020 +5Y2 plan-2 C15 0.020 +5Y2 plan-2 H8 0.020 +5Y2 plan-2 N2 0.020 +5Y2 plan-2 N3 0.020 +5Y2 plan-2 N4 0.020 +5Y2 plan-3 C11 0.020 +5Y2 plan-3 C16 0.020 +5Y2 plan-3 H3 0.020 +5Y2 plan-3 N6 0.020 +5Y2 plan-4 C7 0.020 +5Y2 plan-4 C8 0.020 +5Y2 plan-4 N 0.020 +5Y2 plan-4 O 0.020 +5Y2 plan-5 C10 0.020 +5Y2 plan-5 C9 0.020 +5Y2 plan-5 N1 0.020 +5Y2 plan-5 N3 0.020 +5Y2 plan-6 C10 0.020 +5Y2 plan-6 C11 0.020 +5Y2 plan-6 C9 0.020 +5Y2 plan-6 H7 0.020 +5Y2 plan-7 C10 0.020 +5Y2 plan-7 C11 0.020 +5Y2 plan-7 N2 0.020 +5Y2 plan-7 N6 0.020 +5Y2 plan-8 C4 0.020 +5Y2 plan-8 C9 0.020 +5Y2 plan-8 H14 0.020 +5Y2 plan-8 N1 0.020 +5Y2 plan-9 C6 0.020 +5Y2 plan-9 C7 0.020 +5Y2 plan-9 H19 0.020 +5Y2 plan-9 N 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5Y2 ring-1 C1 YES +5Y2 ring-1 C2 YES +5Y2 ring-1 C3 YES +5Y2 ring-1 C4 YES +5Y2 ring-1 C5 YES +5Y2 ring-1 C6 YES +5Y2 ring-2 C12 YES +5Y2 ring-2 C13 YES +5Y2 ring-2 C14 YES +5Y2 ring-2 N4 YES +5Y2 ring-2 N2 YES +5Y2 ring-3 C16 NO +5Y2 ring-3 C18 NO +5Y2 ring-3 C17 NO +5Y2 ring-4 C9 NO +5Y2 ring-4 C10 NO +5Y2 ring-4 C11 NO +5Y2 ring-4 C12 NO +5Y2 ring-4 N2 NO +5Y2 ring-4 N3 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5Y2 InChI InChI 1.03 InChI=1S/C19H19N7O/c1-11-3-4-15(7-16(11)22-12(2)27)23-17-8-18(24-14-5-6-14)26-19(25-17)13(9-20)10-21-26/h3-4,7-8,10,14,24H,5-6H2,1-2H3,(H,22,27)(H,23,25) -5Y2 InChIKey InChI 1.03 GDSQVLMYYCNAGP-UHFFFAOYSA-N -5Y2 SMILES_CANONICAL CACTVS 3.385 CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1C -5Y2 SMILES CACTVS 3.385 CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1C -5Y2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 Cc1ccc(cc1NC(=O)C)Nc2cc(n3c(n2)c(cn3)C#N)NC4CC4 -5Y2 SMILES "OpenEye OEToolkits" 2.0.4 Cc1ccc(cc1NC(=O)C)Nc2cc(n3c(n2)c(cn3)C#N)NC4CC4 +5Y2 InChI InChI 1.03 "InChI=1S/C19H19N7O/c1-11-3-4-15(7-16(11)22-12(2)27)23-17-8-18(24-14-5-6-14)26-19(25-17)13(9-20)10-21-26/h3-4,7-8,10,14,24H,5-6H2,1-2H3,(H,22,27)(H,23,25)" +5Y2 InChIKey InChI 1.03 GDSQVLMYYCNAGP-UHFFFAOYSA-N +5Y2 SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1C" +5Y2 SMILES CACTVS 3.385 "CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1C" +5Y2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1ccc(cc1NC(=O)C)Nc2cc(n3c(n2)c(cn3)C#N)NC4CC4" +5Y2 SMILES "OpenEye OEToolkits" 2.0.4 "Cc1ccc(cc1NC(=O)C)Nc2cc(n3c(n2)c(cn3)C#N)NC4CC4" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5Y2 acedrg 243 "dictionary generator" -5Y2 acedrg_database 11 "data source" -5Y2 rdkit 2017.03.2 "Chemoinformatics tool" -5Y2 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5Y2 acedrg 326 "dictionary generator" +5Y2 acedrg_database 12 "data source" +5Y2 rdkit 2023.03.3 "Chemoinformatics tool" +5Y2 servalcat 0.4.120 'optimization tool' diff --git a/5/5Y3.cif b/5/5Y3.cif index 4ec366cee..1c419872b 100644 --- a/5/5Y3.cif +++ b/5/5Y3.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,144 +7,207 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5Y3 5Y3 ~{N}-[2-[2-azanylethyl(methyl)amino]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide NON-POLYMER 56 31 . -# +5Y3 5Y3 "~{N}-[2-[2-azanylethyl(methyl)amino]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide" NON-POLYMER 56 31 . + data_comp_5Y3 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5Y3 C1 C C 0 16.851 64.191 37.184 -5Y3 C2 C CR6 0 16.728 64.539 34.714 -5Y3 C3 C CR16 0 17.784 65.347 34.270 -5Y3 N6 N NRD5 0 21.736 70.583 35.216 -5Y3 C7 C CR6 0 15.518 64.485 33.984 -5Y3 C8 C CH3 0 13.592 64.089 35.481 -5Y3 C9 C CH2 0 14.174 62.434 33.704 -5Y3 C10 C CH2 0 15.066 61.292 34.153 -5Y3 C11 C CR6 0 19.459 67.861 33.235 -5Y3 C12 C CR16 0 20.407 68.614 32.429 -5Y3 C13 C CR6 0 21.232 69.577 33.040 -5Y3 C14 C CR56 0 20.150 68.980 35.102 -5Y3 C15 C CR5 0 20.254 69.390 36.420 -5Y3 C16 C CR15 0 21.241 70.372 36.424 -5Y3 C19 C CH2 0 22.811 71.544 30.268 -5Y3 C20 C CH2 0 21.443 70.999 30.058 -5Y3 N7 N NSP 0 18.944 68.526 38.454 -5Y3 C17 C CSP 0 19.504 68.902 37.522 -5Y3 N4 N NT 0 21.060 69.721 34.403 -5Y3 N8 N NH1 0 22.154 70.341 32.390 -5Y3 C18 C CH1 0 22.395 70.291 30.959 -5Y3 N5 N NRD6 0 19.330 68.045 34.573 -5Y3 N3 N NH1 0 18.680 66.942 32.635 -5Y3 C4 C CR6 0 17.622 66.113 33.115 -5Y3 C5 C CR16 0 16.439 66.059 32.390 -5Y3 C6 C CR16 0 15.394 65.263 32.809 -5Y3 N1 N N 0 14.469 63.697 34.376 -5Y3 N2 N NT2 0 14.785 60.887 35.529 -5Y3 N N NH1 0 16.881 63.767 35.893 -5Y3 O O O 0 16.973 63.421 38.132 -5Y3 C C CH3 0 16.658 65.668 37.408 -5Y3 H1 H H 0 18.578 65.376 34.766 -5Y3 H2 H H 0 13.327 63.301 35.982 -5Y3 H3 H H 0 12.800 64.527 35.128 -5Y3 H4 H H 0 14.060 64.701 36.072 -5Y3 H5 H H 0 13.237 62.194 33.870 -5Y3 H6 H H 0 14.279 62.560 32.735 -5Y3 H7 H H 0 16.001 61.564 34.084 -5Y3 H8 H H 0 14.933 60.526 33.563 -5Y3 H9 H H 0 20.459 68.451 31.504 -5Y3 H10 H H 0 21.532 70.840 37.190 -5Y3 H11 H H 0 23.450 71.465 29.534 -5Y3 H12 H H 0 22.901 72.352 30.811 -5Y3 H13 H H 0 20.696 71.474 30.472 -5Y3 H14 H H 0 21.245 70.587 29.195 -5Y3 H15 H H 0 22.619 70.896 32.878 -5Y3 H16 H H 0 22.783 69.451 30.617 -5Y3 H17 H H 0 18.850 66.821 31.790 -5Y3 H18 H H 0 16.349 66.577 31.605 -5Y3 H19 H H 0 14.596 65.235 32.317 -5Y3 H20 H H 0 15.090 61.505 36.089 -5Y3 H21 H H 0 15.215 60.132 35.710 -5Y3 H23 H H 0 17.006 62.909 35.776 -5Y3 H24 H H 0 16.643 65.850 38.362 -5Y3 H25 H H 0 15.818 65.954 37.015 -5Y3 H26 H H 0 17.390 66.159 37.001 +5Y3 C1 C1 C C 0 -2.026 -0.338 2.993 +5Y3 C2 C2 C CR6 0 -2.381 -0.477 0.481 +5Y3 C3 C3 C CR16 0 -1.103 -0.119 0.074 +5Y3 N6 N1 N N20 0 5.414 -0.545 0.886 +5Y3 C7 C4 C CR6 0 -3.343 -1.001 -0.460 +5Y3 C8 C5 C CH3 0 -5.129 -2.055 1.069 +5Y3 C9 C6 C CH2 0 -5.876 -0.969 -1.016 +5Y3 C10 C7 C CH2 0 -6.189 0.517 -1.007 +5Y3 C11 C8 C CR6 0 1.844 -0.001 -1.029 +5Y3 C12 C9 C CR16 0 2.967 0.601 -1.675 +5Y3 C13 C10 C CR6 0 4.208 0.589 -1.048 +5Y3 C14 C11 C CR56 0 3.221 -0.767 0.655 +5Y3 C15 C12 C CR5 0 3.634 -1.485 1.781 +5Y3 C16 C13 C CR15 0 4.977 -1.318 1.887 +5Y3 C19 C14 C CH2 0 6.361 2.804 0.004 +5Y3 C20 C15 C CH2 0 6.979 3.076 -1.313 +5Y3 N7 N2 N NSP 0 2.094 -2.838 3.322 +5Y3 C17 C16 C CSP 0 2.782 -2.235 2.636 +5Y3 N4 N3 N NH0 0 4.333 -0.183 0.102 +5Y3 N8 N4 N NH1 0 5.265 1.273 -1.645 +5Y3 C18 C17 C CH1 0 6.462 1.728 -1.001 +5Y3 N5 N5 N N20 0 1.980 -0.638 0.132 +5Y3 N3 N6 N NH1 0 0.630 -0.006 -1.663 +5Y3 C4 C18 C CR6 0 -0.683 -0.354 -1.224 +5Y3 C5 C19 C CR16 0 -1.587 -0.831 -2.152 +5Y3 C6 C20 C CR16 0 -2.875 -1.150 -1.792 +5Y3 N1 N7 N NH0 0 -4.739 -1.357 -0.158 +5Y3 N2 N8 N N32 0 -5.500 1.239 -2.088 +5Y3 N N9 N NH1 0 -2.724 -0.183 1.830 +5Y3 O O1 O O 0 -0.968 -0.958 3.063 +5Y3 C C21 C CH3 0 -2.650 0.256 4.232 +5Y3 H1 H1 H H 0 -0.510 0.227 0.709 +5Y3 H2 H2 H H 0 -5.634 -1.454 1.647 +5Y3 H3 H3 H H 0 -4.335 -2.356 1.542 +5Y3 H4 H4 H H 0 -5.671 -2.837 0.855 +5Y3 H5 H5 H H 0 -5.688 -1.246 -1.934 +5Y3 H6 H6 H H 0 -6.678 -1.452 -0.731 +5Y3 H7 H7 H H 0 -5.923 0.899 -0.145 +5Y3 H8 H8 H H 0 -7.156 0.644 -1.105 +5Y3 H9 H9 H H 0 2.860 1.005 -2.519 +5Y3 H10 H10 H H 0 5.525 -1.690 2.562 +5Y3 H11 H11 H H 0 5.475 3.182 0.179 +5Y3 H12 H12 H H 0 6.949 2.757 0.784 +5Y3 H13 H13 H H 0 7.949 3.195 -1.346 +5Y3 H14 H14 H H 0 6.475 3.620 -1.951 +5Y3 H15 H15 H H 0 5.136 1.506 -2.477 +5Y3 H16 H16 H H 0 7.140 1.041 -0.821 +5Y3 H17 H17 H H 0 0.683 0.185 -2.513 +5Y3 H18 H18 H H 0 -1.303 -0.982 -3.041 +5Y3 H19 H19 H H 0 -3.444 -1.523 -2.440 +5Y3 H20 H20 H H 0 -4.624 1.244 -1.986 +5Y3 H21 H21 H H 0 -5.702 0.933 -2.892 +5Y3 H23 H23 H H 0 -3.570 0.017 1.932 +5Y3 H24 H24 H H 0 -1.952 0.558 4.832 +5Y3 H25 H25 H H 0 -3.184 -0.417 4.681 +5Y3 H26 H26 H H 0 -3.209 1.010 3.992 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5Y3 C1 C(NC[6a]H)(CH3)(O) +5Y3 C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NCH){1|C<3>,1|H<1>,1|N<3>} +5Y3 C3 C[6a](C[6a]C[6a]N)2(H){1|C<3>,1|H<1>,1|N<3>} +5Y3 N6 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|C<3>,1|N<2>,1|N<3>} +5Y3 C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NCC){1|C<3>,2|H<1>} +5Y3 C8 C(NC[6a]C)(H)3 +5Y3 C9 C(NC[6a]C)(CHHN)(H)2 +5Y3 C10 C(CHHN)(NHH)(H)2 +5Y3 C11 C[6](N[6]C[5a,6])(C[6]C[6]H)(NC[6a]H){1|C<3>,2|N<3>} +5Y3 C12 C[6](C[6]N[5a,6]N)(C[6]N[6]N)(H){1|C<3>,1|N<2>} +5Y3 C13 C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(NC[3]H){1|N<2>,1|N<3>,2|C<3>} +5Y3 C14 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]){1|C<3>,1|H<1>,2|N<3>} +5Y3 C15 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)(CN){2|C<3>} +5Y3 C16 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(H){1|C<3>,1|N<2>} +5Y3 C19 C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2 +5Y3 C20 C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2 +5Y3 N7 N(CC[5a]) +5Y3 C17 C(C[5a]C[5a,6]C[5a])(N) +5Y3 N4 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]N){1|C<2>,1|C<3>,2|H<1>} +5Y3 N8 N(C[6]N[5a,6]C[6])(C[3]C[3]2H)(H) +5Y3 C18 C[3](C[3]C[3]HH)2(NC[6]H)(H) +5Y3 N5 N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]N){1|C<2>,1|H<1>,1|N<2>,2|C<3>} +5Y3 N3 N(C[6]C[6]N[6])(C[6a]C[6a]2)(H) +5Y3 C4 C[6a](C[6a]C[6a]H)2(NC[6]H){1|C<3>,1|H<1>,1|N<3>} +5Y3 C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +5Y3 C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|N<3>} +5Y3 N1 N(C[6a]C[6a]2)(CCHH)(CH3) +5Y3 N2 N(CCHH)(H)2 +5Y3 N N(C[6a]C[6a]2)(CCO)(H) +5Y3 O O(CCN) +5Y3 C C(CNO)(H)3 +5Y3 H1 H(C[6a]C[6a]2) +5Y3 H2 H(CHHN) +5Y3 H3 H(CHHN) +5Y3 H4 H(CHHN) +5Y3 H5 H(CCHN) +5Y3 H6 H(CCHN) +5Y3 H7 H(CCHN) +5Y3 H8 H(CCHN) +5Y3 H9 H(C[6]C[6]2) +5Y3 H10 H(C[5a]C[5a]N[5a]) +5Y3 H11 H(C[3]C[3]2H) +5Y3 H12 H(C[3]C[3]2H) +5Y3 H13 H(C[3]C[3]2H) +5Y3 H14 H(C[3]C[3]2H) +5Y3 H15 H(NC[3]C[6]) +5Y3 H16 H(C[3]C[3]2N) +5Y3 H17 H(NC[6a]C[6]) +5Y3 H18 H(C[6a]C[6a]2) +5Y3 H19 H(C[6a]C[6a]2) +5Y3 H20 H(NCH) +5Y3 H21 H(NCH) +5Y3 H23 H(NC[6a]C) +5Y3 H24 H(CCHH) +5Y3 H25 H(CCHH) +5Y3 H26 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5Y3 C19 C20 SINGLE n 1.486 0.0159 1.486 0.0159 -5Y3 C19 C18 SINGLE n 1.490 0.0100 1.490 0.0100 -5Y3 C20 C18 SINGLE n 1.490 0.0100 1.490 0.0100 -5Y3 N8 C18 SINGLE n 1.447 0.0200 1.447 0.0200 -5Y3 C13 N8 SINGLE n 1.347 0.0200 1.347 0.0200 -5Y3 C5 C6 DOUBLE y 1.376 0.0113 1.376 0.0113 -5Y3 C4 C5 SINGLE y 1.386 0.0100 1.386 0.0100 -5Y3 C12 C13 DOUBLE y 1.398 0.0160 1.398 0.0160 -5Y3 C11 C12 SINGLE y 1.430 0.0200 1.430 0.0200 -5Y3 N3 C4 SINGLE n 1.424 0.0108 1.424 0.0108 -5Y3 C11 N3 SINGLE n 1.338 0.0122 1.338 0.0122 -5Y3 C7 C6 SINGLE y 1.411 0.0100 1.411 0.0100 -5Y3 C13 N4 SINGLE y 1.379 0.0122 1.379 0.0122 -5Y3 C3 C4 DOUBLE y 1.391 0.0100 1.391 0.0100 -5Y3 C11 N5 DOUBLE y 1.327 0.0200 1.327 0.0200 -5Y3 C9 C10 SINGLE n 1.517 0.0145 1.517 0.0145 -5Y3 C9 N1 SINGLE n 1.457 0.0133 1.457 0.0133 -5Y3 C10 N2 SINGLE n 1.461 0.0200 1.461 0.0200 -5Y3 C7 N1 SINGLE n 1.367 0.0122 1.367 0.0122 -5Y3 C2 C7 DOUBLE y 1.409 0.0100 1.409 0.0100 -5Y3 C14 N4 SINGLE y 1.372 0.0113 1.372 0.0113 -5Y3 N6 N4 SINGLE y 1.366 0.0181 1.366 0.0181 -5Y3 C8 N1 SINGLE n 1.461 0.0146 1.461 0.0146 -5Y3 C2 C3 SINGLE y 1.397 0.0100 1.397 0.0100 -5Y3 C14 N5 SINGLE y 1.345 0.0116 1.345 0.0116 -5Y3 C2 N SINGLE n 1.415 0.0100 1.415 0.0100 -5Y3 C14 C15 DOUBLE y 1.399 0.0200 1.399 0.0200 -5Y3 N6 C16 DOUBLE y 1.315 0.0104 1.315 0.0104 -5Y3 C1 N SINGLE n 1.353 0.0110 1.353 0.0110 -5Y3 C15 C16 SINGLE y 1.371 0.0200 1.371 0.0200 -5Y3 C15 C17 SINGLE n 1.420 0.0100 1.420 0.0100 -5Y3 C1 C SINGLE n 1.501 0.0141 1.501 0.0141 -5Y3 C1 O DOUBLE n 1.226 0.0169 1.226 0.0169 -5Y3 N7 C17 TRIPLE n 1.149 0.0200 1.149 0.0200 -5Y3 C3 H1 SINGLE n 1.082 0.0130 0.937 0.0161 -5Y3 C8 H2 SINGLE n 1.089 0.0100 0.971 0.0181 -5Y3 C8 H3 SINGLE n 1.089 0.0100 0.971 0.0181 -5Y3 C8 H4 SINGLE n 1.089 0.0100 0.971 0.0181 -5Y3 C9 H5 SINGLE n 1.089 0.0100 0.982 0.0119 -5Y3 C9 H6 SINGLE n 1.089 0.0100 0.982 0.0119 -5Y3 C10 H7 SINGLE n 1.089 0.0100 0.976 0.0131 -5Y3 C10 H8 SINGLE n 1.089 0.0100 0.976 0.0131 -5Y3 C12 H9 SINGLE n 1.082 0.0130 0.941 0.0156 -5Y3 C16 H10 SINGLE n 1.082 0.0130 0.943 0.0179 -5Y3 C19 H11 SINGLE n 1.089 0.0100 0.977 0.0155 -5Y3 C19 H12 SINGLE n 1.089 0.0100 0.977 0.0155 -5Y3 C20 H13 SINGLE n 1.089 0.0100 0.977 0.0155 -5Y3 C20 H14 SINGLE n 1.089 0.0100 0.977 0.0155 -5Y3 N8 H15 SINGLE n 1.016 0.0100 0.873 0.0200 -5Y3 C18 H16 SINGLE n 1.089 0.0100 0.987 0.0159 -5Y3 N3 H17 SINGLE n 1.016 0.0100 0.870 0.0200 -5Y3 C5 H18 SINGLE n 1.082 0.0130 0.944 0.0200 -5Y3 C6 H19 SINGLE n 1.082 0.0130 0.938 0.0155 -5Y3 N2 H20 SINGLE n 1.036 0.0160 0.888 0.0200 -5Y3 N2 H21 SINGLE n 1.036 0.0160 0.888 0.0200 -5Y3 N H23 SINGLE n 1.016 0.0100 0.874 0.0200 -5Y3 C H24 SINGLE n 1.089 0.0100 0.971 0.0140 -5Y3 C H25 SINGLE n 1.089 0.0100 0.971 0.0140 -5Y3 C H26 SINGLE n 1.089 0.0100 0.971 0.0140 +5Y3 C19 C20 SINGLE n 1.484 0.0200 1.484 0.0200 +5Y3 C19 C18 SINGLE n 1.474 0.0200 1.474 0.0200 +5Y3 C20 C18 SINGLE n 1.474 0.0200 1.474 0.0200 +5Y3 N8 C18 SINGLE n 1.429 0.0100 1.429 0.0100 +5Y3 C13 N8 SINGLE n 1.357 0.0200 1.357 0.0200 +5Y3 C5 C6 DOUBLE y 1.377 0.0128 1.377 0.0128 +5Y3 C4 C5 SINGLE y 1.387 0.0127 1.387 0.0127 +5Y3 C12 C13 DOUBLE n 1.378 0.0162 1.378 0.0162 +5Y3 C11 C12 SINGLE n 1.412 0.0200 1.412 0.0200 +5Y3 N3 C4 SINGLE n 1.419 0.0107 1.419 0.0107 +5Y3 C11 N3 SINGLE n 1.344 0.0189 1.344 0.0189 +5Y3 C7 C6 SINGLE y 1.408 0.0115 1.408 0.0115 +5Y3 C13 N4 SINGLE n 1.382 0.0100 1.382 0.0100 +5Y3 C3 C4 DOUBLE y 1.386 0.0100 1.386 0.0100 +5Y3 C11 N5 DOUBLE n 1.325 0.0125 1.325 0.0125 +5Y3 C9 C10 SINGLE n 1.515 0.0100 1.515 0.0100 +5Y3 C9 N1 SINGLE n 1.463 0.0100 1.463 0.0100 +5Y3 C10 N2 SINGLE n 1.460 0.0200 1.460 0.0200 +5Y3 C7 N1 SINGLE n 1.402 0.0200 1.402 0.0200 +5Y3 C2 C7 DOUBLE y 1.408 0.0158 1.408 0.0158 +5Y3 C14 N4 SINGLE y 1.361 0.0194 1.361 0.0194 +5Y3 N6 N4 SINGLE y 1.380 0.0124 1.380 0.0124 +5Y3 C8 N1 SINGLE n 1.454 0.0100 1.454 0.0100 +5Y3 C2 C3 SINGLE y 1.384 0.0100 1.384 0.0100 +5Y3 C14 N5 SINGLE n 1.350 0.0100 1.350 0.0100 +5Y3 C2 N SINGLE n 1.415 0.0100 1.415 0.0100 +5Y3 C14 C15 DOUBLE y 1.403 0.0200 1.403 0.0200 +5Y3 N6 C16 DOUBLE y 1.336 0.0200 1.336 0.0200 +5Y3 C1 N SINGLE n 1.353 0.0115 1.353 0.0115 +5Y3 C15 C16 SINGLE y 1.361 0.0187 1.361 0.0187 +5Y3 C15 C17 SINGLE n 1.421 0.0100 1.421 0.0100 +5Y3 C1 C SINGLE n 1.500 0.0160 1.500 0.0160 +5Y3 C1 O DOUBLE n 1.226 0.0167 1.226 0.0167 +5Y3 N7 C17 TRIPLE n 1.143 0.0100 1.143 0.0100 +5Y3 C3 H1 SINGLE n 1.085 0.0150 0.937 0.0184 +5Y3 C8 H2 SINGLE n 1.092 0.0100 0.973 0.0189 +5Y3 C8 H3 SINGLE n 1.092 0.0100 0.973 0.0189 +5Y3 C8 H4 SINGLE n 1.092 0.0100 0.973 0.0189 +5Y3 C9 H5 SINGLE n 1.092 0.0100 0.978 0.0140 +5Y3 C9 H6 SINGLE n 1.092 0.0100 0.978 0.0140 +5Y3 C10 H7 SINGLE n 1.092 0.0100 0.980 0.0200 +5Y3 C10 H8 SINGLE n 1.092 0.0100 0.980 0.0200 +5Y3 C12 H9 SINGLE n 1.085 0.0150 0.942 0.0196 +5Y3 C16 H10 SINGLE n 1.085 0.0150 0.946 0.0200 +5Y3 C19 H11 SINGLE n 1.092 0.0100 0.978 0.0132 +5Y3 C19 H12 SINGLE n 1.092 0.0100 0.978 0.0132 +5Y3 C20 H13 SINGLE n 1.092 0.0100 0.978 0.0132 +5Y3 C20 H14 SINGLE n 1.092 0.0100 0.978 0.0132 +5Y3 N8 H15 SINGLE n 1.013 0.0120 0.870 0.0200 +5Y3 C18 H16 SINGLE n 1.092 0.0100 0.982 0.0100 +5Y3 N3 H17 SINGLE n 1.013 0.0120 0.869 0.0200 +5Y3 C5 H18 SINGLE n 1.085 0.0150 0.945 0.0200 +5Y3 C6 H19 SINGLE n 1.085 0.0150 0.942 0.0189 +5Y3 N2 H20 SINGLE n 1.018 0.0520 0.881 0.0200 +5Y3 N2 H21 SINGLE n 1.018 0.0520 0.881 0.0200 +5Y3 N H23 SINGLE n 1.013 0.0120 0.879 0.0200 +5Y3 C H24 SINGLE n 1.092 0.0100 0.969 0.0173 +5Y3 C H25 SINGLE n 1.092 0.0100 0.969 0.0173 +5Y3 C H26 SINGLE n 1.092 0.0100 0.969 0.0173 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -153,108 +215,109 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5Y3 N C1 C 115.097 1.50 -5Y3 N C1 O 123.122 1.50 -5Y3 C C1 O 121.781 1.50 -5Y3 C7 C2 C3 119.331 2.53 -5Y3 C7 C2 N 119.791 1.50 -5Y3 C3 C2 N 120.878 3.00 -5Y3 C4 C3 C2 118.954 1.76 -5Y3 C4 C3 H1 121.484 1.50 -5Y3 C2 C3 H1 119.562 1.50 -5Y3 N4 N6 C16 104.585 1.50 -5Y3 C6 C7 N1 119.661 1.50 -5Y3 C6 C7 C2 119.331 2.53 -5Y3 N1 C7 C2 121.008 3.00 -5Y3 N1 C8 H2 109.583 1.50 -5Y3 N1 C8 H3 109.583 1.50 -5Y3 N1 C8 H4 109.583 1.50 -5Y3 H2 C8 H3 109.352 1.56 -5Y3 H2 C8 H4 109.352 1.56 -5Y3 H3 C8 H4 109.352 1.56 -5Y3 C10 C9 N1 113.499 1.96 -5Y3 C10 C9 H5 109.260 1.50 -5Y3 C10 C9 H6 109.260 1.50 -5Y3 N1 C9 H5 108.897 1.50 -5Y3 N1 C9 H6 108.897 1.50 -5Y3 H5 C9 H6 107.732 1.50 -5Y3 C9 C10 N2 111.320 2.66 -5Y3 C9 C10 H7 109.201 1.50 -5Y3 C9 C10 H8 109.201 1.50 -5Y3 N2 C10 H7 108.883 1.50 -5Y3 N2 C10 H8 108.883 1.50 -5Y3 H7 C10 H8 107.734 1.50 -5Y3 C12 C11 N3 120.084 2.97 -5Y3 C12 C11 N5 121.837 1.66 -5Y3 N3 C11 N5 118.079 1.93 -5Y3 C13 C12 C11 119.734 1.50 -5Y3 C13 C12 H9 120.640 1.50 -5Y3 C11 C12 H9 119.626 2.56 -5Y3 N8 C13 C12 120.746 3.00 -5Y3 N8 C13 N4 119.627 3.00 -5Y3 C12 C13 N4 119.627 3.00 -5Y3 N4 C14 N5 123.587 1.50 -5Y3 N4 C14 C15 109.176 1.50 -5Y3 N5 C14 C15 127.237 1.50 -5Y3 C14 C15 C16 105.990 1.50 -5Y3 C14 C15 C17 126.382 2.25 -5Y3 C16 C15 C17 127.628 1.90 -5Y3 N6 C16 C15 110.501 1.50 -5Y3 N6 C16 H10 123.743 1.55 -5Y3 C15 C16 H10 125.756 2.15 -5Y3 C20 C19 C18 60.005 1.50 -5Y3 C20 C19 H11 117.795 1.50 -5Y3 C20 C19 H12 117.795 1.50 -5Y3 C18 C19 H11 117.644 1.50 -5Y3 C18 C19 H12 117.644 1.50 -5Y3 H11 C19 H12 115.138 1.50 -5Y3 C19 C20 C18 60.005 1.50 -5Y3 C19 C20 H13 117.795 1.50 -5Y3 C19 C20 H14 117.795 1.50 -5Y3 C18 C20 H13 117.644 1.50 -5Y3 C18 C20 H14 117.644 1.50 -5Y3 H13 C20 H14 115.138 1.50 -5Y3 C15 C17 N7 178.257 1.50 -5Y3 C13 N4 C14 109.471 3.00 -5Y3 C13 N4 N6 109.471 3.00 -5Y3 C14 N4 N6 111.210 1.50 -5Y3 C18 N8 C13 121.714 3.00 -5Y3 C18 N8 H15 119.773 1.50 -5Y3 C13 N8 H15 118.512 2.72 -5Y3 C19 C18 C20 60.272 1.50 -5Y3 C19 C18 N8 118.619 1.50 -5Y3 C19 C18 H16 116.756 1.50 -5Y3 C20 C18 N8 118.619 1.50 -5Y3 C20 C18 H16 116.756 1.50 -5Y3 N8 C18 H16 116.356 1.50 -5Y3 C11 N5 C14 112.368 1.50 -5Y3 C4 N3 C11 128.163 3.00 -5Y3 C4 N3 H17 116.500 2.81 -5Y3 C11 N3 H17 115.337 3.00 -5Y3 C5 C4 N3 119.410 2.48 -5Y3 C5 C4 C3 121.208 1.50 -5Y3 N3 C4 C3 119.381 2.62 -5Y3 C6 C5 C4 120.881 1.50 -5Y3 C6 C5 H18 119.609 1.50 -5Y3 C4 C5 H18 119.510 1.50 -5Y3 C5 C6 C7 120.295 1.50 -5Y3 C5 C6 H19 120.101 1.50 -5Y3 C7 C6 H19 119.605 1.50 -5Y3 C9 N1 C7 121.739 1.50 -5Y3 C9 N1 C8 117.180 1.50 -5Y3 C7 N1 C8 121.081 1.50 -5Y3 C10 N2 H20 109.540 3.00 -5Y3 C10 N2 H21 109.540 3.00 -5Y3 H20 N2 H21 107.243 3.00 -5Y3 C2 N C1 126.343 1.76 -5Y3 C2 N H23 116.887 1.61 -5Y3 C1 N H23 116.769 1.78 -5Y3 C1 C H24 109.546 1.50 -5Y3 C1 C H25 109.546 1.50 -5Y3 C1 C H26 109.546 1.50 -5Y3 H24 C H25 109.365 1.50 -5Y3 H24 C H26 109.365 1.50 -5Y3 H25 C H26 109.365 1.50 +5Y3 N C1 C 115.125 1.50 +5Y3 N C1 O 123.036 1.50 +5Y3 C C1 O 121.839 1.50 +5Y3 C7 C2 C3 119.381 3.00 +5Y3 C7 C2 N 120.062 1.59 +5Y3 C3 C2 N 120.557 3.00 +5Y3 C4 C3 C2 118.911 3.00 +5Y3 C4 C3 H1 121.588 1.50 +5Y3 C2 C3 H1 119.501 1.50 +5Y3 N4 N6 C16 106.359 3.00 +5Y3 C6 C7 N1 120.281 1.50 +5Y3 C6 C7 C2 119.381 3.00 +5Y3 N1 C7 C2 120.338 3.00 +5Y3 N1 C8 H2 109.649 1.50 +5Y3 N1 C8 H3 109.649 1.50 +5Y3 N1 C8 H4 109.649 1.50 +5Y3 H2 C8 H3 109.349 2.63 +5Y3 H2 C8 H4 109.349 2.63 +5Y3 H3 C8 H4 109.349 2.63 +5Y3 C10 C9 N1 113.320 3.00 +5Y3 C10 C9 H5 109.366 1.50 +5Y3 C10 C9 H6 109.366 1.50 +5Y3 N1 C9 H5 108.965 1.50 +5Y3 N1 C9 H6 108.965 1.50 +5Y3 H5 C9 H6 108.199 1.50 +5Y3 C9 C10 N2 110.699 1.50 +5Y3 C9 C10 H7 109.275 1.50 +5Y3 C9 C10 H8 109.275 1.50 +5Y3 N2 C10 H7 109.017 2.84 +5Y3 N2 C10 H8 109.017 2.84 +5Y3 H7 C10 H8 107.773 2.83 +5Y3 C12 C11 N3 118.234 3.00 +5Y3 C12 C11 N5 121.883 1.50 +5Y3 N3 C11 N5 119.883 2.35 +5Y3 C13 C12 C11 119.907 2.73 +5Y3 C13 C12 H9 120.555 1.50 +5Y3 C11 C12 H9 119.539 3.00 +5Y3 N8 C13 C12 122.780 3.00 +5Y3 N8 C13 N4 117.342 3.00 +5Y3 C12 C13 N4 119.878 3.00 +5Y3 N4 C14 N5 121.219 3.00 +5Y3 N4 C14 C15 107.633 1.50 +5Y3 N5 C14 C15 131.148 3.00 +5Y3 C14 C15 C16 107.494 3.00 +5Y3 C14 C15 C17 125.493 3.00 +5Y3 C16 C15 C17 127.013 3.00 +5Y3 N6 C16 C15 109.593 3.00 +5Y3 N6 C16 H10 124.881 1.50 +5Y3 C15 C16 H10 125.526 3.00 +5Y3 C20 C19 C18 59.865 1.50 +5Y3 C20 C19 H11 117.837 1.50 +5Y3 C20 C19 H12 117.837 1.50 +5Y3 C18 C19 H11 117.775 1.50 +5Y3 C18 C19 H12 117.775 1.50 +5Y3 H11 C19 H12 114.989 1.50 +5Y3 C19 C20 C18 59.865 1.50 +5Y3 C19 C20 H13 117.837 1.50 +5Y3 C19 C20 H14 117.837 1.50 +5Y3 C18 C20 H13 117.775 1.50 +5Y3 C18 C20 H14 117.775 1.50 +5Y3 H13 C20 H14 114.989 1.50 +5Y3 C15 C17 N7 180.000 3.00 +5Y3 C13 N4 C14 120.787 3.00 +5Y3 C13 N4 N6 130.292 3.00 +5Y3 C14 N4 N6 108.921 2.28 +5Y3 C18 N8 C13 121.445 3.00 +5Y3 C18 N8 H15 119.774 1.67 +5Y3 C13 N8 H15 118.781 3.00 +5Y3 C19 C18 C20 60.087 1.50 +5Y3 C19 C18 N8 118.740 1.50 +5Y3 C19 C18 H16 115.878 1.50 +5Y3 C20 C18 N8 118.740 1.50 +5Y3 C20 C18 H16 115.878 1.50 +5Y3 N8 C18 H16 116.163 1.50 +5Y3 C11 N5 C14 116.327 1.50 +5Y3 C4 N3 C11 128.355 3.00 +5Y3 C4 N3 H17 116.547 3.00 +5Y3 C11 N3 H17 115.096 3.00 +5Y3 C5 C4 N3 119.495 3.00 +5Y3 C5 C4 C3 121.160 1.50 +5Y3 N3 C4 C3 119.345 3.00 +5Y3 C6 C5 C4 120.895 1.50 +5Y3 C6 C5 H18 119.593 1.50 +5Y3 C4 C5 H18 119.512 1.50 +5Y3 C5 C6 C7 120.272 1.50 +5Y3 C5 C6 H19 120.111 1.50 +5Y3 C7 C6 H19 119.618 1.50 +5Y3 C9 N1 C7 122.075 1.71 +5Y3 C9 N1 C8 116.907 3.00 +5Y3 C7 N1 C8 121.017 3.00 +5Y3 C10 N2 H20 110.354 3.00 +5Y3 C10 N2 H21 110.354 3.00 +5Y3 H20 N2 H21 108.079 3.00 +5Y3 C2 N C1 126.623 3.00 +5Y3 C2 N H23 116.635 3.00 +5Y3 C1 N H23 116.743 3.00 +5Y3 C1 C H24 109.598 1.50 +5Y3 C1 C H25 109.598 1.50 +5Y3 C1 C H26 109.598 1.50 +5Y3 H24 C H25 109.363 2.66 +5Y3 H24 C H26 109.363 2.66 +5Y3 H25 C H26 109.363 2.66 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -265,37 +328,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5Y3 sp2_sp2_37 C C1 N C2 180.000 5.0 2 -5Y3 sp2_sp3_22 O C1 C H24 180.000 10.0 6 -5Y3 sp2_sp2_11 N8 C13 N4 C14 180.000 5.0 2 -5Y3 sp2_sp2_18 N4 C13 N8 H15 180.000 5.0 2 -5Y3 const_sp2_sp2_8 N4 C14 C15 C17 180.000 5.0 2 -5Y3 const_sp2_sp2_1 N5 C14 N4 C13 0.000 5.0 2 -5Y3 sp2_sp2_13 N4 C14 N5 C11 0.000 5.0 2 -5Y3 const_13 C17 C15 C16 N6 180.000 10.0 2 -5Y3 sp2_sp3_20 N C1 C H25 120.000 10.0 6 -5Y3 sp3_sp3_21 N8 C18 C19 H12 60.000 10.0 3 -5Y3 sp3_sp3_15 N8 C18 C20 H14 60.000 10.0 3 -5Y3 sp2_sp3_5 H15 N8 C18 C19 -60.000 10.0 6 -5Y3 sp2_sp2_34 C7 C2 N H23 0.000 5.0 2 -5Y3 sp2_sp2_36 C3 C2 N H23 180.000 5.0 2 -5Y3 const_20 C5 C6 C7 N1 180.000 10.0 2 -5Y3 sp2_sp2_22 C3 C4 N3 H17 180.000 5.0 2 -5Y3 const_31 C2 C3 C4 C5 0.000 10.0 2 -5Y3 const_25 H18 C5 C6 C7 180.000 10.0 2 -5Y3 const_34 H1 C3 C4 N3 0.000 10.0 2 -5Y3 sp2_sp2_38 C C1 N H23 0.000 5.0 2 -5Y3 const_sp2_sp2_6 C13 N4 N6 C16 180.000 5.0 2 -5Y3 const_22 H19 C6 C7 N1 0.000 10.0 2 -5Y3 sp2_sp2_32 C2 C7 N1 C8 180.000 5.0 2 -5Y3 sp2_sp3_16 C7 N1 C8 H2 180.000 10.0 6 -5Y3 sp3_sp3_38 C9 C10 N2 H21 -60.000 10.0 3 -5Y3 sp3_sp3_31 H7 C10 C9 N1 60.000 10.0 3 -5Y3 sp3_sp3_40 H7 C10 N2 H21 180.000 10.0 3 -5Y3 sp3_sp3_30 N2 C10 C9 H6 60.000 10.0 3 -5Y3 sp2_sp2_26 N5 C11 N3 H17 180.000 5.0 2 -5Y3 sp2_sp2_3 N3 C11 C12 C13 180.000 5.0 2 -5Y3 sp2_sp2_6 C11 C12 C13 N8 180.000 5.0 2 +5Y3 sp2_sp2_1 C C1 N C2 180.000 5.0 2 +5Y3 sp2_sp3_1 N C1 C H25 120.000 20.0 6 +5Y3 sp2_sp2_2 N8 C13 N4 C14 180.000 5.0 1 +5Y3 sp2_sp2_3 C12 C13 N8 H15 0.000 5.0 2 +5Y3 const_0 N4 C14 C15 C17 180.000 0.0 1 +5Y3 const_1 N5 C14 N4 C13 0.000 0.0 1 +5Y3 sp2_sp2_4 N4 C14 N5 C11 0.000 5.0 1 +5Y3 const_2 C17 C15 C16 N6 180.000 0.0 1 +5Y3 sp3_sp3_1 N8 C18 C19 C20 180.000 10.0 3 +5Y3 sp3_sp3_2 N8 C18 C20 C19 180.000 10.0 3 +5Y3 sp2_sp3_2 C13 N8 C18 H16 -120.000 20.0 6 +5Y3 const_3 N C2 C3 H1 0.000 0.0 1 +5Y3 sp2_sp2_5 C7 C2 N H23 0.000 5.0 2 +5Y3 const_4 N C2 C7 N1 0.000 0.0 1 +5Y3 sp2_sp2_6 C5 C4 N3 H17 0.000 5.0 2 +5Y3 const_5 N3 C4 C5 C6 180.000 0.0 1 +5Y3 const_6 C4 C5 C6 C7 0.000 0.0 1 +5Y3 const_7 C2 C3 C4 N3 180.000 0.0 1 +5Y3 const_8 H10 C16 N6 N4 180.000 0.0 1 +5Y3 const_9 C13 N4 N6 C16 180.000 0.0 1 +5Y3 const_10 C5 C6 C7 N1 180.000 0.0 1 +5Y3 sp2_sp2_7 C6 C7 N1 C8 0.000 5.0 2 +5Y3 sp2_sp3_3 C9 N1 C8 H3 120.000 20.0 6 +5Y3 sp2_sp3_4 C8 N1 C9 C10 -60.000 20.0 6 +5Y3 sp3_sp3_3 N2 C10 C9 N1 180.000 10.0 3 +5Y3 sp3_sp3_4 C9 C10 N2 H21 -60.000 10.0 3 +5Y3 sp3_sp3_5 N2 C10 C9 N1 180.000 10.0 3 +5Y3 sp2_sp2_8 C12 C11 N3 H17 0.000 5.0 2 +5Y3 sp2_sp2_9 N3 C11 C12 C13 180.000 5.0 1 +5Y3 sp2_sp2_10 C11 C12 C13 N8 180.000 5.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -304,76 +367,112 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -5Y3 chir_1 C18 N8 C19 C20 both +5Y3 chir_1 C18 N8 C19 C20 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5Y3 plan-1 C11 0.020 -5Y3 plan-1 C12 0.020 -5Y3 plan-1 C13 0.020 -5Y3 plan-1 C14 0.020 -5Y3 plan-1 C15 0.020 -5Y3 plan-1 C16 0.020 -5Y3 plan-1 C17 0.020 -5Y3 plan-1 H10 0.020 -5Y3 plan-1 H9 0.020 -5Y3 plan-1 N3 0.020 -5Y3 plan-1 N4 0.020 -5Y3 plan-1 N5 0.020 -5Y3 plan-1 N6 0.020 -5Y3 plan-1 N8 0.020 -5Y3 plan-2 C2 0.020 -5Y3 plan-2 C3 0.020 -5Y3 plan-2 C4 0.020 -5Y3 plan-2 C5 0.020 -5Y3 plan-2 C6 0.020 -5Y3 plan-2 C7 0.020 -5Y3 plan-2 H1 0.020 -5Y3 plan-2 H18 0.020 -5Y3 plan-2 H19 0.020 -5Y3 plan-2 N 0.020 -5Y3 plan-2 N1 0.020 -5Y3 plan-2 N3 0.020 -5Y3 plan-3 C 0.020 -5Y3 plan-3 C1 0.020 -5Y3 plan-3 N 0.020 -5Y3 plan-3 O 0.020 -5Y3 plan-4 C13 0.020 -5Y3 plan-4 C18 0.020 -5Y3 plan-4 H15 0.020 -5Y3 plan-4 N8 0.020 -5Y3 plan-5 C11 0.020 -5Y3 plan-5 C4 0.020 -5Y3 plan-5 H17 0.020 -5Y3 plan-5 N3 0.020 -5Y3 plan-6 C7 0.020 -5Y3 plan-6 C8 0.020 -5Y3 plan-6 C9 0.020 -5Y3 plan-6 N1 0.020 -5Y3 plan-7 C1 0.020 -5Y3 plan-7 C2 0.020 -5Y3 plan-7 H23 0.020 -5Y3 plan-7 N 0.020 +5Y3 plan-1 C13 0.020 +5Y3 plan-1 C14 0.020 +5Y3 plan-1 C15 0.020 +5Y3 plan-1 C16 0.020 +5Y3 plan-1 C17 0.020 +5Y3 plan-1 H10 0.020 +5Y3 plan-1 N4 0.020 +5Y3 plan-1 N5 0.020 +5Y3 plan-1 N6 0.020 +5Y3 plan-2 C2 0.020 +5Y3 plan-2 C3 0.020 +5Y3 plan-2 C4 0.020 +5Y3 plan-2 C5 0.020 +5Y3 plan-2 C6 0.020 +5Y3 plan-2 C7 0.020 +5Y3 plan-2 H1 0.020 +5Y3 plan-2 H18 0.020 +5Y3 plan-2 H19 0.020 +5Y3 plan-2 N 0.020 +5Y3 plan-2 N1 0.020 +5Y3 plan-2 N3 0.020 +5Y3 plan-3 C 0.020 +5Y3 plan-3 C1 0.020 +5Y3 plan-3 N 0.020 +5Y3 plan-3 O 0.020 +5Y3 plan-4 C11 0.020 +5Y3 plan-4 C12 0.020 +5Y3 plan-4 N3 0.020 +5Y3 plan-4 N5 0.020 +5Y3 plan-5 C11 0.020 +5Y3 plan-5 C12 0.020 +5Y3 plan-5 C13 0.020 +5Y3 plan-5 H9 0.020 +5Y3 plan-6 C12 0.020 +5Y3 plan-6 C13 0.020 +5Y3 plan-6 N4 0.020 +5Y3 plan-6 N8 0.020 +5Y3 plan-7 C13 0.020 +5Y3 plan-7 C18 0.020 +5Y3 plan-7 H15 0.020 +5Y3 plan-7 N8 0.020 +5Y3 plan-8 C11 0.020 +5Y3 plan-8 C4 0.020 +5Y3 plan-8 H17 0.020 +5Y3 plan-8 N3 0.020 +5Y3 plan-9 C7 0.020 +5Y3 plan-9 C8 0.020 +5Y3 plan-9 C9 0.020 +5Y3 plan-9 N1 0.020 +5Y3 plan-10 C1 0.020 +5Y3 plan-10 C2 0.020 +5Y3 plan-10 H23 0.020 +5Y3 plan-10 N 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5Y3 ring-1 C11 NO +5Y3 ring-1 C12 NO +5Y3 ring-1 C13 NO +5Y3 ring-1 C14 NO +5Y3 ring-1 N4 NO +5Y3 ring-1 N5 NO +5Y3 ring-2 N6 YES +5Y3 ring-2 C14 YES +5Y3 ring-2 C15 YES +5Y3 ring-2 C16 YES +5Y3 ring-2 N4 YES +5Y3 ring-3 C19 NO +5Y3 ring-3 C20 NO +5Y3 ring-3 C18 NO +5Y3 ring-4 C2 YES +5Y3 ring-4 C3 YES +5Y3 ring-4 C7 YES +5Y3 ring-4 C4 YES +5Y3 ring-4 C5 YES +5Y3 ring-4 C6 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5Y3 InChI InChI 1.03 InChI=1S/C21H25N9O/c1-13(31)25-17-9-16(5-6-18(17)29(2)8-7-22)26-19-10-20(27-15-3-4-15)30-21(28-19)14(11-23)12-24-30/h5-6,9-10,12,15,27H,3-4,7-8,22H2,1-2H3,(H,25,31)(H,26,28) -5Y3 InChIKey InChI 1.03 FBMJGDCKBKUMJF-UHFFFAOYSA-N -5Y3 SMILES_CANONICAL CACTVS 3.385 CN(CCN)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cc1NC(C)=O -5Y3 SMILES CACTVS 3.385 CN(CCN)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cc1NC(C)=O -5Y3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 CC(=O)Nc1cc(ccc1N(C)CCN)Nc2cc(n3c(n2)c(cn3)C#N)NC4CC4 -5Y3 SMILES "OpenEye OEToolkits" 2.0.4 CC(=O)Nc1cc(ccc1N(C)CCN)Nc2cc(n3c(n2)c(cn3)C#N)NC4CC4 +5Y3 InChI InChI 1.03 "InChI=1S/C21H25N9O/c1-13(31)25-17-9-16(5-6-18(17)29(2)8-7-22)26-19-10-20(27-15-3-4-15)30-21(28-19)14(11-23)12-24-30/h5-6,9-10,12,15,27H,3-4,7-8,22H2,1-2H3,(H,25,31)(H,26,28)" +5Y3 InChIKey InChI 1.03 FBMJGDCKBKUMJF-UHFFFAOYSA-N +5Y3 SMILES_CANONICAL CACTVS 3.385 "CN(CCN)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cc1NC(C)=O" +5Y3 SMILES CACTVS 3.385 "CN(CCN)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cc1NC(C)=O" +5Y3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(=O)Nc1cc(ccc1N(C)CCN)Nc2cc(n3c(n2)c(cn3)C#N)NC4CC4" +5Y3 SMILES "OpenEye OEToolkits" 2.0.4 "CC(=O)Nc1cc(ccc1N(C)CCN)Nc2cc(n3c(n2)c(cn3)C#N)NC4CC4" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5Y3 acedrg 243 "dictionary generator" -5Y3 acedrg_database 11 "data source" -5Y3 rdkit 2017.03.2 "Chemoinformatics tool" -5Y3 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5Y3 acedrg 326 "dictionary generator" +5Y3 acedrg_database 12 "data source" +5Y3 rdkit 2023.03.3 "Chemoinformatics tool" +5Y3 servalcat 0.4.120 'optimization tool' diff --git a/5/5Y4.cif b/5/5Y4.cif index 50a4d0afc..5ca3b70d2 100644 --- a/5/5Y4.cif +++ b/5/5Y4.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,156 +7,225 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5Y4 5Y4 ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]phenyl]ethanamide NON-POLYMER 62 33 . -# +5Y4 5Y4 "~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]phenyl]ethanamide" NON-POLYMER 62 33 . + data_comp_5Y4 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5Y4 C1 C C 0 11.275 -0.645 28.999 -5Y4 C2 C CR6 0 10.755 -1.313 31.330 -5Y4 C3 C CR16 0 11.140 -2.660 31.343 -5Y4 N6 N NRD5 0 11.079 -8.620 28.414 -5Y4 C7 C CR6 0 9.835 -0.820 32.286 -5Y4 C8 C CH3 0 8.671 1.080 31.212 -5Y4 C9 C CH2 0 9.729 1.363 33.455 -5Y4 C10 C CH2 0 10.786 2.408 33.188 -5Y4 C11 C CH3 0 12.815 2.845 31.931 -5Y4 C12 C CH3 0 12.888 1.332 33.807 -5Y4 C13 C CR6 0 10.997 -5.858 31.395 -5Y4 C14 C CR16 0 10.934 -7.249 31.809 -5Y4 C15 C CR6 0 10.958 -8.268 30.837 -5Y4 C16 C CR56 0 11.102 -6.509 29.208 -5Y4 C19 C CSP 0 11.262 -5.276 27.032 -5Y4 C20 C CH1 0 11.083 -10.183 32.415 -5Y4 C21 C CH2 0 9.869 -10.549 33.196 -5Y4 C22 C CH2 0 10.725 -11.615 32.611 -5Y4 N7 N NSP 0 11.303 -4.304 26.419 -5Y4 C17 C CR5 0 11.181 -6.449 27.828 -5Y4 C18 C CR15 0 11.162 -7.774 27.401 -5Y4 N4 N NT 0 11.043 -7.834 29.528 -5Y4 N8 N NH1 0 10.899 -9.602 31.099 -5Y4 N5 N NRD6 0 11.085 -5.489 30.094 -5Y4 N3 N NH1 0 10.986 -4.895 32.334 -5Y4 C4 C CR6 0 10.598 -3.521 32.297 -5Y4 C5 C CR16 0 9.702 -3.046 33.245 -5Y4 C6 C CR16 0 9.314 -1.721 33.245 -5Y4 N N NH1 0 11.298 -0.455 30.341 -5Y4 O O O 0 12.228 -0.385 28.274 -5Y4 C C CH3 0 9.994 -1.202 28.445 -5Y4 N1 N N 0 9.433 0.493 32.317 -5Y4 N2 N NT 0 12.058 1.856 32.711 -5Y4 H1 H H 0 11.749 -2.966 30.701 -5Y4 H2 H H 0 8.231 0.378 30.706 -5Y4 H3 H H 0 9.273 1.568 30.627 -5Y4 H4 H H 0 8.002 1.689 31.563 -5Y4 H5 H H 0 8.903 1.821 33.724 -5Y4 H6 H H 0 10.019 0.815 34.216 -5Y4 H7 H H 0 10.944 2.913 34.013 -5Y4 H8 H H 0 10.435 3.036 32.521 -5Y4 H9 H H 0 12.942 3.654 32.464 -5Y4 H10 H H 0 12.323 3.067 31.116 -5Y4 H11 H H 0 13.687 2.476 31.689 -5Y4 H12 H H 0 12.321 0.958 34.510 -5Y4 H13 H H 0 13.433 2.051 34.183 -5Y4 H14 H H 0 13.474 0.630 33.462 -5Y4 H15 H H 0 10.877 -7.456 32.725 -5Y4 H16 H H 0 11.855 -9.847 32.931 -5Y4 H17 H H 0 9.899 -10.422 34.164 -5Y4 H18 H H 0 8.999 -10.386 32.783 -5Y4 H19 H H 0 11.278 -12.141 33.221 -5Y4 H20 H H 0 10.378 -12.105 31.840 -5Y4 H21 H H 0 11.203 -8.049 26.500 -5Y4 H22 H H 0 10.737 -10.129 30.422 -5Y4 H23 H H 0 11.278 -5.155 33.112 -5Y4 H24 H H 0 9.349 -3.637 33.891 -5Y4 H25 H H 0 8.705 -1.411 33.888 -5Y4 H26 H H 0 11.692 0.267 30.621 -5Y4 H27 H H 0 9.966 -1.060 27.484 -5Y4 H28 H H 0 9.238 -0.755 28.859 -5Y4 H29 H H 0 9.946 -2.154 28.631 +5Y4 C1 C1 C C 0 11.030 -0.602 28.821 +5Y4 C2 C2 C CR6 0 10.378 -1.255 31.261 +5Y4 C3 C3 C CR16 0 10.600 -2.625 31.220 +5Y4 N6 N1 N N20 0 12.010 -8.491 28.518 +5Y4 C7 C4 C CR6 0 9.737 -0.636 32.394 +5Y4 C8 C5 C CH3 0 8.833 1.555 31.387 +5Y4 C9 C6 C CH2 0 9.601 1.573 33.732 +5Y4 C10 C7 C CH2 0 11.046 1.898 34.099 +5Y4 C11 C8 C CH3 0 12.404 2.796 32.184 +5Y4 C12 C9 C CH3 0 13.261 0.903 33.500 +5Y4 C13 C10 C CR6 0 10.806 -5.817 31.366 +5Y4 C14 C11 C CR16 0 10.941 -7.173 31.821 +5Y4 C15 C12 C CR6 0 11.342 -8.163 30.923 +5Y4 C16 C13 C CR56 0 11.456 -6.460 29.243 +5Y4 C19 C14 C CSP 0 11.772 -5.208 27.089 +5Y4 C20 C15 C CH1 0 11.327 -10.215 32.398 +5Y4 C21 C16 C CH2 0 9.960 -10.668 32.722 +5Y4 C22 C17 C CH2 0 11.020 -11.658 32.406 +5Y4 N7 N2 N NSP 0 11.761 -4.260 26.449 +5Y4 C17 C18 C CR5 0 11.786 -6.385 27.884 +5Y4 C18 C19 C CR15 0 12.116 -7.644 27.487 +5Y4 N4 N3 N NH0 0 11.599 -7.765 29.620 +5Y4 N8 N4 N NH1 0 11.529 -9.520 31.161 +5Y4 N5 N5 N N20 0 11.062 -5.489 30.100 +5Y4 N3 N6 N NH1 0 10.398 -4.861 32.274 +5Y4 C4 C20 C CR6 0 10.200 -3.445 32.263 +5Y4 C5 C21 C CR16 0 9.529 -2.882 33.335 +5Y4 C6 C22 C CR16 0 9.281 -1.530 33.396 +5Y4 N N7 N NH1 0 10.854 -0.473 30.169 +5Y4 O O1 O O 0 11.794 0.124 28.192 +5Y4 C C23 C CH3 0 10.107 -1.547 28.092 +5Y4 N1 N8 N NH0 0 9.374 0.783 32.506 +5Y4 N2 N9 N N30 0 12.070 1.623 33.014 +5Y4 H1 H1 H H 0 11.071 -2.974 30.498 +5Y4 H2 H2 H H 0 8.609 0.960 30.652 +5Y4 H3 H3 H H 0 9.492 2.204 31.081 +5Y4 H4 H4 H H 0 8.018 2.018 31.659 +5Y4 H5 H5 H H 0 9.207 1.090 34.484 +5Y4 H6 H6 H H 0 9.119 2.422 33.660 +5Y4 H7 H7 H H 0 11.093 2.847 34.352 +5Y4 H8 H8 H H 0 11.277 1.379 34.900 +5Y4 H9 H9 H H 0 12.881 3.459 32.721 +5Y4 H10 H10 H H 0 11.585 3.196 31.834 +5Y4 H11 H11 H H 0 12.967 2.523 31.435 +5Y4 H12 H12 H H 0 13.732 1.446 34.162 +5Y4 H13 H13 H H 0 13.862 0.711 32.754 +5Y4 H14 H14 H H 0 12.990 0.060 33.911 +5Y4 H15 H15 H H 0 10.759 -7.382 32.721 +5Y4 H16 H16 H H 0 11.857 -9.891 33.159 +5Y4 H17 H17 H H 0 9.259 -10.551 32.051 +5Y4 H18 H18 H H 0 9.663 -10.597 33.651 +5Y4 H19 H19 H H 0 11.377 -12.196 33.141 +5Y4 H20 H20 H H 0 10.973 -12.118 31.544 +5Y4 H21 H21 H H 0 12.381 -7.889 26.612 +5Y4 H22 H22 H H 0 11.805 -9.977 30.469 +5Y4 H23 H23 H H 0 10.230 -5.213 33.053 +5Y4 H24 H24 H H 0 9.235 -3.435 34.043 +5Y4 H25 H25 H H 0 8.827 -1.188 34.144 +5Y4 H26 H26 H H 0 11.195 0.286 30.451 +5Y4 H27 H27 H H 0 10.119 -1.346 27.144 +5Y4 H28 H28 H H 0 9.205 -1.447 28.431 +5Y4 H29 H29 H H 0 10.402 -2.459 28.228 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5Y4 C1 C(NC[6a]H)(CH3)(O) +5Y4 C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NCH){1|C<3>,1|H<1>,1|N<3>} +5Y4 C3 C[6a](C[6a]C[6a]N)2(H){1|C<3>,1|H<1>,1|N<3>} +5Y4 N6 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|C<3>,1|N<2>,1|N<3>} +5Y4 C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NCC){1|C<3>,2|H<1>} +5Y4 C8 C(NC[6a]C)(H)3 +5Y4 C9 C(NC[6a]C)(CHHN)(H)2 +5Y4 C10 C(CHHN)(NCC)(H)2 +5Y4 C11 C(NCC)(H)3 +5Y4 C12 C(NCC)(H)3 +5Y4 C13 C[6](N[6]C[5a,6])(C[6]C[6]H)(NC[6a]H){1|C<3>,2|N<3>} +5Y4 C14 C[6](C[6]N[5a,6]N)(C[6]N[6]N)(H){1|C<3>,1|N<2>} +5Y4 C15 C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(NC[3]H){1|N<2>,1|N<3>,2|C<3>} +5Y4 C16 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]){1|C<3>,1|H<1>,2|N<3>} +5Y4 C19 C(C[5a]C[5a,6]C[5a])(N) +5Y4 C20 C[3](C[3]C[3]HH)2(NC[6]H)(H) +5Y4 C21 C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2 +5Y4 C22 C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2 +5Y4 N7 N(CC[5a]) +5Y4 C17 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)(CN){2|C<3>} +5Y4 C18 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(H){1|C<3>,1|N<2>} +5Y4 N4 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]N){1|C<2>,1|C<3>,2|H<1>} +5Y4 N8 N(C[6]N[5a,6]C[6])(C[3]C[3]2H)(H) +5Y4 N5 N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]N){1|C<2>,1|H<1>,1|N<2>,2|C<3>} +5Y4 N3 N(C[6]C[6]N[6])(C[6a]C[6a]2)(H) +5Y4 C4 C[6a](C[6a]C[6a]H)2(NC[6]H){1|C<3>,1|H<1>,1|N<3>} +5Y4 C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +5Y4 C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|N<3>} +5Y4 N N(C[6a]C[6a]2)(CCO)(H) +5Y4 O O(CCN) +5Y4 C C(CNO)(H)3 +5Y4 N1 N(C[6a]C[6a]2)(CCHH)(CH3) +5Y4 N2 N(CCHH)(CH3)2 +5Y4 H1 H(C[6a]C[6a]2) +5Y4 H2 H(CHHN) +5Y4 H3 H(CHHN) +5Y4 H4 H(CHHN) +5Y4 H5 H(CCHN) +5Y4 H6 H(CCHN) +5Y4 H7 H(CCHN) +5Y4 H8 H(CCHN) +5Y4 H9 H(CHHN) +5Y4 H10 H(CHHN) +5Y4 H11 H(CHHN) +5Y4 H12 H(CHHN) +5Y4 H13 H(CHHN) +5Y4 H14 H(CHHN) +5Y4 H15 H(C[6]C[6]2) +5Y4 H16 H(C[3]C[3]2N) +5Y4 H17 H(C[3]C[3]2H) +5Y4 H18 H(C[3]C[3]2H) +5Y4 H19 H(C[3]C[3]2H) +5Y4 H20 H(C[3]C[3]2H) +5Y4 H21 H(C[5a]C[5a]N[5a]) +5Y4 H22 H(NC[3]C[6]) +5Y4 H23 H(NC[6a]C[6]) +5Y4 H24 H(C[6a]C[6a]2) +5Y4 H25 H(C[6a]C[6a]2) +5Y4 H26 H(NC[6a]C) +5Y4 H27 H(CCHH) +5Y4 H28 H(CCHH) +5Y4 H29 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5Y4 C19 N7 TRIPLE n 1.149 0.0200 1.149 0.0200 -5Y4 C19 C17 SINGLE n 1.420 0.0100 1.420 0.0100 -5Y4 C17 C18 SINGLE y 1.371 0.0200 1.371 0.0200 -5Y4 N6 C18 DOUBLE y 1.315 0.0104 1.315 0.0104 -5Y4 C1 O DOUBLE n 1.226 0.0169 1.226 0.0169 -5Y4 C16 C17 DOUBLE y 1.399 0.0200 1.399 0.0200 -5Y4 C1 C SINGLE n 1.501 0.0141 1.501 0.0141 -5Y4 C1 N SINGLE n 1.353 0.0110 1.353 0.0110 -5Y4 N6 N4 SINGLE y 1.366 0.0181 1.366 0.0181 -5Y4 C16 N4 SINGLE y 1.372 0.0113 1.372 0.0113 -5Y4 C16 N5 SINGLE y 1.345 0.0116 1.345 0.0116 -5Y4 C15 N4 SINGLE y 1.379 0.0122 1.379 0.0122 -5Y4 C2 N SINGLE n 1.415 0.0100 1.415 0.0100 -5Y4 C13 N5 DOUBLE y 1.327 0.0200 1.327 0.0200 -5Y4 C15 N8 SINGLE n 1.347 0.0200 1.347 0.0200 -5Y4 C14 C15 DOUBLE y 1.398 0.0160 1.398 0.0160 -5Y4 C2 C3 DOUBLE y 1.397 0.0100 1.397 0.0100 -5Y4 C2 C7 SINGLE y 1.409 0.0100 1.409 0.0100 -5Y4 C3 C4 SINGLE y 1.391 0.0100 1.391 0.0100 -5Y4 C20 N8 SINGLE n 1.447 0.0200 1.447 0.0200 -5Y4 C8 N1 SINGLE n 1.461 0.0146 1.461 0.0146 -5Y4 C13 C14 SINGLE y 1.430 0.0200 1.430 0.0200 -5Y4 C13 N3 SINGLE n 1.338 0.0122 1.338 0.0122 -5Y4 C7 N1 SINGLE n 1.367 0.0122 1.367 0.0122 -5Y4 C7 C6 DOUBLE y 1.411 0.0100 1.411 0.0100 -5Y4 C9 N1 SINGLE n 1.457 0.0133 1.457 0.0133 -5Y4 N3 C4 SINGLE n 1.424 0.0108 1.424 0.0108 -5Y4 C4 C5 DOUBLE y 1.386 0.0100 1.386 0.0100 -5Y4 C11 N2 SINGLE n 1.466 0.0117 1.466 0.0117 -5Y4 C20 C22 SINGLE n 1.490 0.0100 1.490 0.0100 -5Y4 C20 C21 SINGLE n 1.490 0.0100 1.490 0.0100 -5Y4 C12 N2 SINGLE n 1.466 0.0117 1.466 0.0117 -5Y4 C10 N2 SINGLE n 1.461 0.0111 1.461 0.0111 -5Y4 C21 C22 SINGLE n 1.486 0.0159 1.486 0.0159 -5Y4 C5 C6 SINGLE y 1.376 0.0113 1.376 0.0113 -5Y4 C9 C10 SINGLE n 1.503 0.0200 1.503 0.0200 -5Y4 C3 H1 SINGLE n 1.082 0.0130 0.937 0.0161 -5Y4 C8 H2 SINGLE n 1.089 0.0100 0.971 0.0181 -5Y4 C8 H3 SINGLE n 1.089 0.0100 0.971 0.0181 -5Y4 C8 H4 SINGLE n 1.089 0.0100 0.971 0.0181 -5Y4 C9 H5 SINGLE n 1.089 0.0100 0.982 0.0119 -5Y4 C9 H6 SINGLE n 1.089 0.0100 0.982 0.0119 -5Y4 C10 H7 SINGLE n 1.089 0.0100 0.980 0.0143 -5Y4 C10 H8 SINGLE n 1.089 0.0100 0.980 0.0143 -5Y4 C11 H9 SINGLE n 1.089 0.0100 0.977 0.0113 -5Y4 C11 H10 SINGLE n 1.089 0.0100 0.977 0.0113 -5Y4 C11 H11 SINGLE n 1.089 0.0100 0.977 0.0113 -5Y4 C12 H12 SINGLE n 1.089 0.0100 0.977 0.0113 -5Y4 C12 H13 SINGLE n 1.089 0.0100 0.977 0.0113 -5Y4 C12 H14 SINGLE n 1.089 0.0100 0.977 0.0113 -5Y4 C14 H15 SINGLE n 1.082 0.0130 0.941 0.0156 -5Y4 C20 H16 SINGLE n 1.089 0.0100 0.987 0.0159 -5Y4 C21 H17 SINGLE n 1.089 0.0100 0.977 0.0155 -5Y4 C21 H18 SINGLE n 1.089 0.0100 0.977 0.0155 -5Y4 C22 H19 SINGLE n 1.089 0.0100 0.977 0.0155 -5Y4 C22 H20 SINGLE n 1.089 0.0100 0.977 0.0155 -5Y4 C18 H21 SINGLE n 1.082 0.0130 0.943 0.0179 -5Y4 N8 H22 SINGLE n 1.016 0.0100 0.873 0.0200 -5Y4 N3 H23 SINGLE n 1.016 0.0100 0.870 0.0200 -5Y4 C5 H24 SINGLE n 1.082 0.0130 0.944 0.0200 -5Y4 C6 H25 SINGLE n 1.082 0.0130 0.938 0.0155 -5Y4 N H26 SINGLE n 1.016 0.0100 0.874 0.0200 -5Y4 C H27 SINGLE n 1.089 0.0100 0.971 0.0140 -5Y4 C H28 SINGLE n 1.089 0.0100 0.971 0.0140 -5Y4 C H29 SINGLE n 1.089 0.0100 0.971 0.0140 +5Y4 C19 N7 TRIPLE n 1.143 0.0100 1.143 0.0100 +5Y4 C19 C17 SINGLE n 1.421 0.0100 1.421 0.0100 +5Y4 C17 C18 SINGLE y 1.361 0.0187 1.361 0.0187 +5Y4 N6 C18 DOUBLE y 1.336 0.0200 1.336 0.0200 +5Y4 C1 O DOUBLE n 1.226 0.0167 1.226 0.0167 +5Y4 C16 C17 DOUBLE y 1.403 0.0200 1.403 0.0200 +5Y4 C1 C SINGLE n 1.500 0.0160 1.500 0.0160 +5Y4 C1 N SINGLE n 1.353 0.0115 1.353 0.0115 +5Y4 N6 N4 SINGLE y 1.380 0.0124 1.380 0.0124 +5Y4 C16 N4 SINGLE y 1.361 0.0194 1.361 0.0194 +5Y4 C16 N5 SINGLE n 1.350 0.0100 1.350 0.0100 +5Y4 C15 N4 SINGLE n 1.382 0.0100 1.382 0.0100 +5Y4 C2 N SINGLE n 1.415 0.0100 1.415 0.0100 +5Y4 C13 N5 DOUBLE n 1.325 0.0125 1.325 0.0125 +5Y4 C15 N8 SINGLE n 1.357 0.0200 1.357 0.0200 +5Y4 C14 C15 DOUBLE n 1.378 0.0162 1.378 0.0162 +5Y4 C2 C3 DOUBLE y 1.384 0.0100 1.384 0.0100 +5Y4 C2 C7 SINGLE y 1.408 0.0158 1.408 0.0158 +5Y4 C3 C4 SINGLE y 1.386 0.0100 1.386 0.0100 +5Y4 C20 N8 SINGLE n 1.429 0.0100 1.429 0.0100 +5Y4 C8 N1 SINGLE n 1.454 0.0100 1.454 0.0100 +5Y4 C13 C14 SINGLE n 1.412 0.0200 1.412 0.0200 +5Y4 C13 N3 SINGLE n 1.344 0.0189 1.344 0.0189 +5Y4 C7 N1 SINGLE n 1.402 0.0200 1.402 0.0200 +5Y4 C7 C6 DOUBLE y 1.408 0.0115 1.408 0.0115 +5Y4 C9 N1 SINGLE n 1.463 0.0100 1.463 0.0100 +5Y4 N3 C4 SINGLE n 1.419 0.0107 1.419 0.0107 +5Y4 C4 C5 DOUBLE y 1.387 0.0127 1.387 0.0127 +5Y4 C11 N2 SINGLE n 1.458 0.0123 1.458 0.0123 +5Y4 C20 C22 SINGLE n 1.474 0.0200 1.474 0.0200 +5Y4 C20 C21 SINGLE n 1.474 0.0200 1.474 0.0200 +5Y4 C12 N2 SINGLE n 1.458 0.0123 1.458 0.0123 +5Y4 C10 N2 SINGLE n 1.467 0.0200 1.467 0.0200 +5Y4 C21 C22 SINGLE n 1.484 0.0200 1.484 0.0200 +5Y4 C5 C6 SINGLE y 1.377 0.0128 1.377 0.0128 +5Y4 C9 C10 SINGLE n 1.521 0.0114 1.521 0.0114 +5Y4 C3 H1 SINGLE n 1.085 0.0150 0.937 0.0184 +5Y4 C8 H2 SINGLE n 1.092 0.0100 0.973 0.0189 +5Y4 C8 H3 SINGLE n 1.092 0.0100 0.973 0.0189 +5Y4 C8 H4 SINGLE n 1.092 0.0100 0.973 0.0189 +5Y4 C9 H5 SINGLE n 1.092 0.0100 0.978 0.0140 +5Y4 C9 H6 SINGLE n 1.092 0.0100 0.978 0.0140 +5Y4 C10 H7 SINGLE n 1.092 0.0100 0.981 0.0155 +5Y4 C10 H8 SINGLE n 1.092 0.0100 0.981 0.0155 +5Y4 C11 H9 SINGLE n 1.092 0.0100 0.974 0.0200 +5Y4 C11 H10 SINGLE n 1.092 0.0100 0.974 0.0200 +5Y4 C11 H11 SINGLE n 1.092 0.0100 0.974 0.0200 +5Y4 C12 H12 SINGLE n 1.092 0.0100 0.974 0.0200 +5Y4 C12 H13 SINGLE n 1.092 0.0100 0.974 0.0200 +5Y4 C12 H14 SINGLE n 1.092 0.0100 0.974 0.0200 +5Y4 C14 H15 SINGLE n 1.085 0.0150 0.942 0.0196 +5Y4 C20 H16 SINGLE n 1.092 0.0100 0.982 0.0100 +5Y4 C21 H17 SINGLE n 1.092 0.0100 0.978 0.0132 +5Y4 C21 H18 SINGLE n 1.092 0.0100 0.978 0.0132 +5Y4 C22 H19 SINGLE n 1.092 0.0100 0.978 0.0132 +5Y4 C22 H20 SINGLE n 1.092 0.0100 0.978 0.0132 +5Y4 C18 H21 SINGLE n 1.085 0.0150 0.946 0.0200 +5Y4 N8 H22 SINGLE n 1.013 0.0120 0.870 0.0200 +5Y4 N3 H23 SINGLE n 1.013 0.0120 0.869 0.0200 +5Y4 C5 H24 SINGLE n 1.085 0.0150 0.945 0.0200 +5Y4 C6 H25 SINGLE n 1.085 0.0150 0.942 0.0189 +5Y4 N H26 SINGLE n 1.013 0.0120 0.879 0.0200 +5Y4 C H27 SINGLE n 1.092 0.0100 0.969 0.0173 +5Y4 C H28 SINGLE n 1.092 0.0100 0.969 0.0173 +5Y4 C H29 SINGLE n 1.092 0.0100 0.969 0.0173 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -165,120 +233,121 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5Y4 O C1 C 121.781 1.50 -5Y4 O C1 N 123.122 1.50 -5Y4 C C1 N 115.097 1.50 -5Y4 N C2 C3 120.878 3.00 -5Y4 N C2 C7 119.791 1.50 -5Y4 C3 C2 C7 119.331 2.53 -5Y4 C2 C3 C4 118.954 1.76 -5Y4 C2 C3 H1 119.562 1.50 -5Y4 C4 C3 H1 121.484 1.50 -5Y4 C18 N6 N4 104.585 1.50 -5Y4 C2 C7 N1 121.008 3.00 -5Y4 C2 C7 C6 119.331 2.53 -5Y4 N1 C7 C6 119.661 1.50 -5Y4 N1 C8 H2 109.583 1.50 -5Y4 N1 C8 H3 109.583 1.50 -5Y4 N1 C8 H4 109.583 1.50 -5Y4 H2 C8 H3 109.352 1.56 -5Y4 H2 C8 H4 109.352 1.56 -5Y4 H3 C8 H4 109.352 1.56 -5Y4 N1 C9 C10 113.499 1.96 -5Y4 N1 C9 H5 108.897 1.50 -5Y4 N1 C9 H6 108.897 1.50 -5Y4 C10 C9 H5 108.658 1.50 -5Y4 C10 C9 H6 108.658 1.50 -5Y4 H5 C9 H6 107.732 1.50 -5Y4 N2 C10 C9 112.547 2.56 -5Y4 N2 C10 H7 109.093 1.50 -5Y4 N2 C10 H8 109.093 1.50 -5Y4 C9 C10 H7 108.890 1.50 -5Y4 C9 C10 H8 108.890 1.50 -5Y4 H7 C10 H8 107.844 1.50 -5Y4 N2 C11 H9 109.516 1.50 -5Y4 N2 C11 H10 109.516 1.50 -5Y4 N2 C11 H11 109.516 1.50 -5Y4 H9 C11 H10 109.408 1.50 -5Y4 H9 C11 H11 109.408 1.50 -5Y4 H10 C11 H11 109.408 1.50 -5Y4 N2 C12 H12 109.516 1.50 -5Y4 N2 C12 H13 109.516 1.50 -5Y4 N2 C12 H14 109.516 1.50 -5Y4 H12 C12 H13 109.408 1.50 -5Y4 H12 C12 H14 109.408 1.50 -5Y4 H13 C12 H14 109.408 1.50 -5Y4 N5 C13 C14 121.837 1.66 -5Y4 N5 C13 N3 118.079 1.93 -5Y4 C14 C13 N3 120.084 2.97 -5Y4 C15 C14 C13 119.734 1.50 -5Y4 C15 C14 H15 120.640 1.50 -5Y4 C13 C14 H15 119.626 2.56 -5Y4 N4 C15 N8 119.627 3.00 -5Y4 N4 C15 C14 119.627 3.00 -5Y4 N8 C15 C14 120.746 3.00 -5Y4 C17 C16 N4 109.176 1.50 -5Y4 C17 C16 N5 127.237 1.50 -5Y4 N4 C16 N5 123.587 1.50 -5Y4 N7 C19 C17 178.257 1.50 -5Y4 N8 C20 C22 118.619 1.50 -5Y4 N8 C20 C21 118.619 1.50 -5Y4 N8 C20 H16 116.356 1.50 -5Y4 C22 C20 C21 60.272 1.50 -5Y4 C22 C20 H16 116.756 1.50 -5Y4 C21 C20 H16 116.756 1.50 -5Y4 C20 C21 C22 60.005 1.50 -5Y4 C20 C21 H17 117.644 1.50 -5Y4 C20 C21 H18 117.644 1.50 -5Y4 C22 C21 H17 117.795 1.50 -5Y4 C22 C21 H18 117.795 1.50 -5Y4 H17 C21 H18 115.138 1.50 -5Y4 C20 C22 C21 60.005 1.50 -5Y4 C20 C22 H19 117.644 1.50 -5Y4 C20 C22 H20 117.644 1.50 -5Y4 C21 C22 H19 117.795 1.50 -5Y4 C21 C22 H20 117.795 1.50 -5Y4 H19 C22 H20 115.138 1.50 -5Y4 C19 C17 C18 127.628 1.90 -5Y4 C19 C17 C16 126.382 2.25 -5Y4 C18 C17 C16 105.990 1.50 -5Y4 C17 C18 N6 110.501 1.50 -5Y4 C17 C18 H21 125.756 2.15 -5Y4 N6 C18 H21 123.743 1.55 -5Y4 N6 N4 C16 111.210 1.50 -5Y4 N6 N4 C15 109.471 3.00 -5Y4 C16 N4 C15 109.471 3.00 -5Y4 C15 N8 C20 121.714 3.00 -5Y4 C15 N8 H22 118.512 2.72 -5Y4 C20 N8 H22 119.773 1.50 -5Y4 C16 N5 C13 112.368 1.50 -5Y4 C13 N3 C4 128.163 3.00 -5Y4 C13 N3 H23 115.337 3.00 -5Y4 C4 N3 H23 116.500 2.81 -5Y4 C3 C4 N3 119.381 2.62 -5Y4 C3 C4 C5 121.208 1.50 -5Y4 N3 C4 C5 119.410 2.48 -5Y4 C4 C5 C6 120.881 1.50 -5Y4 C4 C5 H24 119.510 1.50 -5Y4 C6 C5 H24 119.609 1.50 -5Y4 C7 C6 C5 120.295 1.50 -5Y4 C7 C6 H25 119.605 1.50 -5Y4 C5 C6 H25 120.101 1.50 -5Y4 C1 N C2 126.343 1.76 -5Y4 C1 N H26 116.769 1.78 -5Y4 C2 N H26 116.887 1.61 -5Y4 C1 C H27 109.546 1.50 -5Y4 C1 C H28 109.546 1.50 -5Y4 C1 C H29 109.546 1.50 -5Y4 H27 C H28 109.365 1.50 -5Y4 H27 C H29 109.365 1.50 -5Y4 H28 C H29 109.365 1.50 -5Y4 C8 N1 C7 121.081 1.50 -5Y4 C8 N1 C9 117.180 1.50 -5Y4 C7 N1 C9 121.739 1.50 -5Y4 C11 N2 C12 109.730 1.50 -5Y4 C11 N2 C10 110.776 1.50 -5Y4 C12 N2 C10 110.776 1.50 +5Y4 O C1 C 121.839 1.50 +5Y4 O C1 N 123.036 1.50 +5Y4 C C1 N 115.125 1.50 +5Y4 N C2 C3 120.557 3.00 +5Y4 N C2 C7 120.062 1.59 +5Y4 C3 C2 C7 119.381 3.00 +5Y4 C2 C3 C4 118.911 3.00 +5Y4 C2 C3 H1 119.501 1.50 +5Y4 C4 C3 H1 121.588 1.50 +5Y4 C18 N6 N4 106.359 3.00 +5Y4 C2 C7 N1 120.338 3.00 +5Y4 C2 C7 C6 119.381 3.00 +5Y4 N1 C7 C6 120.281 1.50 +5Y4 N1 C8 H2 109.649 1.50 +5Y4 N1 C8 H3 109.649 1.50 +5Y4 N1 C8 H4 109.649 1.50 +5Y4 H2 C8 H3 109.349 2.63 +5Y4 H2 C8 H4 109.349 2.63 +5Y4 H3 C8 H4 109.349 2.63 +5Y4 N1 C9 C10 113.320 3.00 +5Y4 N1 C9 H5 108.965 1.50 +5Y4 N1 C9 H6 108.965 1.50 +5Y4 C10 C9 H5 108.980 1.50 +5Y4 C10 C9 H6 108.980 1.50 +5Y4 H5 C9 H6 108.199 1.50 +5Y4 N2 C10 C9 112.329 2.73 +5Y4 N2 C10 H7 109.013 1.50 +5Y4 N2 C10 H8 109.013 1.50 +5Y4 C9 C10 H7 109.163 1.50 +5Y4 C9 C10 H8 109.163 1.50 +5Y4 H7 C10 H8 107.919 1.50 +5Y4 N2 C11 H9 109.518 1.50 +5Y4 N2 C11 H10 109.518 1.50 +5Y4 N2 C11 H11 109.518 1.50 +5Y4 H9 C11 H10 109.430 1.62 +5Y4 H9 C11 H11 109.430 1.62 +5Y4 H10 C11 H11 109.430 1.62 +5Y4 N2 C12 H12 109.518 1.50 +5Y4 N2 C12 H13 109.518 1.50 +5Y4 N2 C12 H14 109.518 1.50 +5Y4 H12 C12 H13 109.430 1.62 +5Y4 H12 C12 H14 109.430 1.62 +5Y4 H13 C12 H14 109.430 1.62 +5Y4 N5 C13 C14 121.883 1.50 +5Y4 N5 C13 N3 119.883 2.35 +5Y4 C14 C13 N3 118.234 3.00 +5Y4 C15 C14 C13 119.907 2.73 +5Y4 C15 C14 H15 120.555 1.50 +5Y4 C13 C14 H15 119.539 3.00 +5Y4 N4 C15 N8 117.342 3.00 +5Y4 N4 C15 C14 119.878 3.00 +5Y4 N8 C15 C14 122.780 3.00 +5Y4 C17 C16 N4 107.633 1.50 +5Y4 C17 C16 N5 131.148 3.00 +5Y4 N4 C16 N5 121.219 3.00 +5Y4 N7 C19 C17 180.000 3.00 +5Y4 N8 C20 C22 118.740 1.50 +5Y4 N8 C20 C21 118.740 1.50 +5Y4 N8 C20 H16 116.163 1.50 +5Y4 C22 C20 C21 60.087 1.50 +5Y4 C22 C20 H16 115.878 1.50 +5Y4 C21 C20 H16 115.878 1.50 +5Y4 C20 C21 C22 59.865 1.50 +5Y4 C20 C21 H17 117.775 1.50 +5Y4 C20 C21 H18 117.775 1.50 +5Y4 C22 C21 H17 117.837 1.50 +5Y4 C22 C21 H18 117.837 1.50 +5Y4 H17 C21 H18 114.989 1.50 +5Y4 C20 C22 C21 59.865 1.50 +5Y4 C20 C22 H19 117.775 1.50 +5Y4 C20 C22 H20 117.775 1.50 +5Y4 C21 C22 H19 117.837 1.50 +5Y4 C21 C22 H20 117.837 1.50 +5Y4 H19 C22 H20 114.989 1.50 +5Y4 C19 C17 C18 127.013 3.00 +5Y4 C19 C17 C16 125.493 3.00 +5Y4 C18 C17 C16 107.494 3.00 +5Y4 C17 C18 N6 109.593 3.00 +5Y4 C17 C18 H21 125.526 3.00 +5Y4 N6 C18 H21 124.881 1.50 +5Y4 N6 N4 C16 108.921 2.28 +5Y4 N6 N4 C15 130.292 3.00 +5Y4 C16 N4 C15 120.787 3.00 +5Y4 C15 N8 C20 121.445 3.00 +5Y4 C15 N8 H22 118.781 3.00 +5Y4 C20 N8 H22 119.774 1.67 +5Y4 C16 N5 C13 116.327 1.50 +5Y4 C13 N3 C4 128.355 3.00 +5Y4 C13 N3 H23 115.096 3.00 +5Y4 C4 N3 H23 116.547 3.00 +5Y4 C3 C4 N3 119.345 3.00 +5Y4 C3 C4 C5 121.160 1.50 +5Y4 N3 C4 C5 119.495 3.00 +5Y4 C4 C5 C6 120.895 1.50 +5Y4 C4 C5 H24 119.512 1.50 +5Y4 C6 C5 H24 119.593 1.50 +5Y4 C7 C6 C5 120.272 1.50 +5Y4 C7 C6 H25 119.618 1.50 +5Y4 C5 C6 H25 120.111 1.50 +5Y4 C1 N C2 126.623 3.00 +5Y4 C1 N H26 116.743 3.00 +5Y4 C2 N H26 116.635 3.00 +5Y4 C1 C H27 109.598 1.50 +5Y4 C1 C H28 109.598 1.50 +5Y4 C1 C H29 109.598 1.50 +5Y4 H27 C H28 109.363 2.66 +5Y4 H27 C H29 109.363 2.66 +5Y4 H28 C H29 109.363 2.66 +5Y4 C8 N1 C7 121.017 3.00 +5Y4 C8 N1 C9 116.907 3.00 +5Y4 C7 N1 C9 122.075 1.71 +5Y4 C11 N2 C12 109.297 3.00 +5Y4 C11 N2 C10 110.365 3.00 +5Y4 C12 N2 C10 110.365 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -289,39 +358,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5Y4 sp2_sp2_15 O C1 N C2 0.000 5.0 2 -5Y4 sp2_sp3_3 O C1 C H29 -120.000 10.0 6 -5Y4 sp2_sp2_29 C14 C13 N3 C4 180.000 5.0 2 -5Y4 sp2_sp2_2 N3 C13 N5 C16 180.000 5.0 2 -5Y4 sp2_sp2_33 C2 C7 N1 C9 180.000 5.0 2 -5Y4 sp2_sp2_10 C13 C14 C15 N8 180.000 5.0 2 -5Y4 sp2_sp2_8 N8 C15 N4 N6 0.000 5.0 2 -5Y4 sp2_sp2_23 C14 C15 N8 C20 0.000 5.0 2 -5Y4 const_12 N4 C16 C17 C19 180.000 10.0 2 -5Y4 const_sp2_sp2_1 C17 C16 N4 N6 0.000 5.0 2 -5Y4 sp2_sp2_4 C17 C16 N5 C13 180.000 5.0 2 -5Y4 sp2_sp3_1 O C1 C H27 0.000 10.0 6 -5Y4 sp3_sp3_31 H16 C20 C21 C22 -60.000 10.0 3 -5Y4 sp3_sp3_1 N8 C20 C22 C21 60.000 10.0 3 -5Y4 sp2_sp3_10 H22 N8 C20 C21 180.000 10.0 6 -5Y4 const_sp2_sp2_9 C19 C17 C18 N6 180.000 5.0 2 -5Y4 const_19 C2 C3 C4 C5 0.000 10.0 2 -5Y4 sp2_sp2_19 C7 C2 N C1 0.000 5.0 2 -5Y4 sp2_sp3_8 C15 N8 C20 C22 120.000 10.0 6 -5Y4 sp2_sp2_39 C5 C4 N3 C13 0.000 5.0 2 -5Y4 const_27 C4 C5 C6 C7 0.000 10.0 2 -5Y4 const_29 H24 C5 C6 C7 180.000 10.0 2 -5Y4 const_22 H1 C3 C4 N3 0.000 10.0 2 -5Y4 const_sp2_sp2_5 C17 C18 N6 N4 0.000 5.0 2 -5Y4 sp2_sp2_17 C3 C2 N C1 180.000 5.0 2 -5Y4 const_34 H25 C6 C7 N1 0.000 10.0 2 -5Y4 sp2_sp2_36 C6 C7 N1 C8 180.000 5.0 2 -5Y4 sp2_sp3_18 C9 N1 C8 H4 60.000 10.0 6 -5Y4 sp2_sp3_22 C7 N1 C9 H5 180.000 10.0 6 -5Y4 sp3_sp3_49 H7 C10 C9 N1 60.000 10.0 3 -5Y4 sp3_sp3_44 H8 C10 N2 C12 -60.000 10.0 3 -5Y4 sp3_sp3_22 H10 C11 N2 C12 180.000 10.0 3 -5Y4 sp3_sp3_37 H13 C12 N2 C10 180.000 10.0 3 +5Y4 sp2_sp2_1 O C1 N C2 0.000 5.0 2 +5Y4 sp2_sp3_1 O C1 C H27 0.000 20.0 6 +5Y4 sp2_sp2_2 N3 C13 C14 C15 180.000 5.0 1 +5Y4 sp2_sp2_3 N3 C13 N5 C16 180.000 5.0 1 +5Y4 sp2_sp2_4 N5 C13 N3 C4 0.000 5.0 2 +5Y4 sp2_sp2_5 C13 C14 C15 N8 180.000 5.0 1 +5Y4 sp2_sp2_6 N8 C15 N4 N6 0.000 5.0 1 +5Y4 sp2_sp2_7 N4 C15 N8 C20 180.000 5.0 2 +5Y4 const_0 N4 C16 C17 C19 180.000 0.0 1 +5Y4 const_1 C17 C16 N4 N6 0.000 0.0 1 +5Y4 sp2_sp2_8 C17 C16 N5 C13 180.000 5.0 1 +5Y4 sp3_sp3_1 N8 C20 C21 H17 180.000 10.0 3 +5Y4 sp3_sp3_2 N8 C20 C22 C21 60.000 10.0 3 +5Y4 sp2_sp3_2 C15 N8 C20 C22 120.000 20.0 6 +5Y4 const_2 C19 C17 C18 N6 180.000 0.0 1 +5Y4 const_3 N C2 C3 C4 180.000 0.0 1 +5Y4 sp2_sp2_9 C3 C2 N C1 180.000 5.0 2 +5Y4 const_4 N C2 C7 N1 0.000 0.0 1 +5Y4 sp2_sp2_10 C3 C4 N3 C13 180.000 5.0 2 +5Y4 const_5 N3 C4 C5 C6 180.000 0.0 1 +5Y4 const_6 C4 C5 C6 C7 0.000 0.0 1 +5Y4 const_7 C2 C3 C4 N3 180.000 0.0 1 +5Y4 const_8 C17 C18 N6 N4 0.000 0.0 1 +5Y4 const_9 C16 N4 N6 C18 0.000 0.0 1 +5Y4 const_10 C5 C6 C7 N1 180.000 0.0 1 +5Y4 sp2_sp2_11 C2 C7 N1 C8 0.000 5.0 2 +5Y4 sp2_sp3_3 C9 N1 C8 H2 180.000 20.0 6 +5Y4 sp2_sp3_4 C8 N1 C9 C10 120.000 20.0 6 +5Y4 sp3_sp3_3 N2 C10 C9 N1 180.000 10.0 3 +5Y4 sp3_sp3_4 C9 C10 N2 C11 -60.000 10.0 3 +5Y4 sp3_sp3_5 H9 C11 N2 C12 -60.000 10.0 3 +5Y4 sp3_sp3_6 H12 C12 N2 C10 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -330,77 +399,113 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -5Y4 chir_1 C20 N8 C22 C21 both -5Y4 chir_2 N2 C10 C11 C12 both +5Y4 chir_1 C20 N8 C22 C21 both +5Y4 chir_2 N2 C10 C11 C12 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5Y4 plan-1 C13 0.020 -5Y4 plan-1 C14 0.020 -5Y4 plan-1 C15 0.020 -5Y4 plan-1 C16 0.020 -5Y4 plan-1 C17 0.020 -5Y4 plan-1 C18 0.020 -5Y4 plan-1 C19 0.020 -5Y4 plan-1 H15 0.020 -5Y4 plan-1 H21 0.020 -5Y4 plan-1 N3 0.020 -5Y4 plan-1 N4 0.020 -5Y4 plan-1 N5 0.020 -5Y4 plan-1 N6 0.020 -5Y4 plan-1 N8 0.020 -5Y4 plan-2 C2 0.020 -5Y4 plan-2 C3 0.020 -5Y4 plan-2 C4 0.020 -5Y4 plan-2 C5 0.020 -5Y4 plan-2 C6 0.020 -5Y4 plan-2 C7 0.020 -5Y4 plan-2 H1 0.020 -5Y4 plan-2 H24 0.020 -5Y4 plan-2 H25 0.020 -5Y4 plan-2 N 0.020 -5Y4 plan-2 N1 0.020 -5Y4 plan-2 N3 0.020 -5Y4 plan-3 C 0.020 -5Y4 plan-3 C1 0.020 -5Y4 plan-3 N 0.020 -5Y4 plan-3 O 0.020 -5Y4 plan-4 C15 0.020 -5Y4 plan-4 C20 0.020 -5Y4 plan-4 H22 0.020 -5Y4 plan-4 N8 0.020 -5Y4 plan-5 C13 0.020 -5Y4 plan-5 C4 0.020 -5Y4 plan-5 H23 0.020 -5Y4 plan-5 N3 0.020 -5Y4 plan-6 C1 0.020 -5Y4 plan-6 C2 0.020 -5Y4 plan-6 H26 0.020 -5Y4 plan-6 N 0.020 -5Y4 plan-7 C7 0.020 -5Y4 plan-7 C8 0.020 -5Y4 plan-7 C9 0.020 -5Y4 plan-7 N1 0.020 +5Y4 plan-1 C15 0.020 +5Y4 plan-1 C16 0.020 +5Y4 plan-1 C17 0.020 +5Y4 plan-1 C18 0.020 +5Y4 plan-1 C19 0.020 +5Y4 plan-1 H21 0.020 +5Y4 plan-1 N4 0.020 +5Y4 plan-1 N5 0.020 +5Y4 plan-1 N6 0.020 +5Y4 plan-2 C2 0.020 +5Y4 plan-2 C3 0.020 +5Y4 plan-2 C4 0.020 +5Y4 plan-2 C5 0.020 +5Y4 plan-2 C6 0.020 +5Y4 plan-2 C7 0.020 +5Y4 plan-2 H1 0.020 +5Y4 plan-2 H24 0.020 +5Y4 plan-2 H25 0.020 +5Y4 plan-2 N 0.020 +5Y4 plan-2 N1 0.020 +5Y4 plan-2 N3 0.020 +5Y4 plan-3 C 0.020 +5Y4 plan-3 C1 0.020 +5Y4 plan-3 N 0.020 +5Y4 plan-3 O 0.020 +5Y4 plan-4 C13 0.020 +5Y4 plan-4 C14 0.020 +5Y4 plan-4 N3 0.020 +5Y4 plan-4 N5 0.020 +5Y4 plan-5 C13 0.020 +5Y4 plan-5 C14 0.020 +5Y4 plan-5 C15 0.020 +5Y4 plan-5 H15 0.020 +5Y4 plan-6 C14 0.020 +5Y4 plan-6 C15 0.020 +5Y4 plan-6 N4 0.020 +5Y4 plan-6 N8 0.020 +5Y4 plan-7 C15 0.020 +5Y4 plan-7 C20 0.020 +5Y4 plan-7 H22 0.020 +5Y4 plan-7 N8 0.020 +5Y4 plan-8 C13 0.020 +5Y4 plan-8 C4 0.020 +5Y4 plan-8 H23 0.020 +5Y4 plan-8 N3 0.020 +5Y4 plan-9 C1 0.020 +5Y4 plan-9 C2 0.020 +5Y4 plan-9 H26 0.020 +5Y4 plan-9 N 0.020 +5Y4 plan-10 C7 0.020 +5Y4 plan-10 C8 0.020 +5Y4 plan-10 C9 0.020 +5Y4 plan-10 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5Y4 ring-1 C13 NO +5Y4 ring-1 C14 NO +5Y4 ring-1 C15 NO +5Y4 ring-1 C16 NO +5Y4 ring-1 N4 NO +5Y4 ring-1 N5 NO +5Y4 ring-2 N6 YES +5Y4 ring-2 C16 YES +5Y4 ring-2 C17 YES +5Y4 ring-2 C18 YES +5Y4 ring-2 N4 YES +5Y4 ring-3 C20 NO +5Y4 ring-3 C21 NO +5Y4 ring-3 C22 NO +5Y4 ring-4 C2 YES +5Y4 ring-4 C3 YES +5Y4 ring-4 C7 YES +5Y4 ring-4 C4 YES +5Y4 ring-4 C5 YES +5Y4 ring-4 C6 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5Y4 InChI InChI 1.03 InChI=1S/C23H29N9O/c1-15(33)26-19-11-18(7-8-20(19)31(4)10-9-30(2)3)27-21-12-22(28-17-5-6-17)32-23(29-21)16(13-24)14-25-32/h7-8,11-12,14,17,28H,5-6,9-10H2,1-4H3,(H,26,33)(H,27,29) -5Y4 InChIKey InChI 1.03 SRABOMKMQRYXIK-UHFFFAOYSA-N -5Y4 SMILES_CANONICAL CACTVS 3.385 CN(C)CCN(C)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cc1NC(C)=O -5Y4 SMILES CACTVS 3.385 CN(C)CCN(C)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cc1NC(C)=O -5Y4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 CC(=O)Nc1cc(ccc1N(C)CCN(C)C)Nc2cc(n3c(n2)c(cn3)C#N)NC4CC4 -5Y4 SMILES "OpenEye OEToolkits" 2.0.4 CC(=O)Nc1cc(ccc1N(C)CCN(C)C)Nc2cc(n3c(n2)c(cn3)C#N)NC4CC4 +5Y4 InChI InChI 1.03 "InChI=1S/C23H29N9O/c1-15(33)26-19-11-18(7-8-20(19)31(4)10-9-30(2)3)27-21-12-22(28-17-5-6-17)32-23(29-21)16(13-24)14-25-32/h7-8,11-12,14,17,28H,5-6,9-10H2,1-4H3,(H,26,33)(H,27,29)" +5Y4 InChIKey InChI 1.03 SRABOMKMQRYXIK-UHFFFAOYSA-N +5Y4 SMILES_CANONICAL CACTVS 3.385 "CN(C)CCN(C)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cc1NC(C)=O" +5Y4 SMILES CACTVS 3.385 "CN(C)CCN(C)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cc1NC(C)=O" +5Y4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(=O)Nc1cc(ccc1N(C)CCN(C)C)Nc2cc(n3c(n2)c(cn3)C#N)NC4CC4" +5Y4 SMILES "OpenEye OEToolkits" 2.0.4 "CC(=O)Nc1cc(ccc1N(C)CCN(C)C)Nc2cc(n3c(n2)c(cn3)C#N)NC4CC4" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5Y4 acedrg 243 "dictionary generator" -5Y4 acedrg_database 11 "data source" -5Y4 rdkit 2017.03.2 "Chemoinformatics tool" -5Y4 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5Y4 acedrg 326 "dictionary generator" +5Y4 acedrg_database 12 "data source" +5Y4 rdkit 2023.03.3 "Chemoinformatics tool" +5Y4 servalcat 0.4.120 'optimization tool' diff --git a/5/5Z1.cif b/5/5Z1.cif index 352cb0ae2..df57faedd 100644 --- a/5/5Z1.cif +++ b/5/5Z1.cif @@ -7,284 +7,415 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -5Z1 5Z1 4-benzoyl-N-(2-(2-(2-((2-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-6-yl)(methyl)amino)ethoxy)ethoxy)ethyl)-N-(2-oxo-2-((2-(2-(prop-2-yn-1-yloxy)ethoxy)ethyl)amino)ethyl)benzamide NON-POLYMER 125 65 . +5Z1 5Z1 "4-benzoyl-N-(2-(2-(2-((2-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-6-yl)(methyl)amino)ethoxy)ethoxy)ethyl)-N-(2-oxo-2-((2-(2-(prop-2-yn-1-yloxy)ethoxy)ethyl)amino)ethyl)benzamide" NON-POLYMER 125 65 . data_comp_5Z1 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5Z1 C10 C CH2 0 -7.152 5.713 6.104 -5Z1 C13 C C 0 -6.015 9.174 6.381 -5Z1 C17 C CH2 0 -4.600 9.112 9.833 -5Z1 C20 C CH2 0 -1.076 8.059 9.646 -5Z1 C22 C CH2 0 1.273 8.015 9.376 -5Z1 C24 C CSP 0 3.479 9.420 9.674 -5Z1 C28 C CR16 0 -10.015 5.862 8.220 -5Z1 C01 C CH3 0 -0.935 0.834 9.290 -5Z1 N02 N N 0 -1.302 1.824 8.273 -5Z1 C03 C CH2 0 -0.741 3.169 8.412 -5Z1 C04 C CH2 0 -1.766 4.288 8.323 -5Z1 O05 O O2 0 -2.773 4.072 9.308 -5Z1 C06 C CH2 0 -3.914 4.917 9.178 -5Z1 C07 C CH2 0 -5.080 4.107 8.694 -5Z1 O08 O O2 0 -6.065 4.954 8.103 -5Z1 C09 C CH2 0 -5.851 5.262 6.727 -5Z1 N11 N NT 0 -7.528 7.123 6.320 -5Z1 C12 C CH2 0 -6.684 8.076 5.552 -5Z1 O14 O O 0 -5.974 10.332 5.967 -5Z1 N15 N NH1 0 -5.486 8.809 7.549 -5Z1 C16 C CH2 0 -4.883 9.743 8.491 -5Z1 O18 O O2 0 -3.451 8.276 9.727 -5Z1 C19 C CH2 0 -2.225 8.935 10.031 -5Z1 O21 O O2 0 0.140 8.794 9.755 -5Z1 C23 C CSP 0 2.516 8.773 9.510 -5Z1 C25 C C 0 -8.490 7.569 7.168 -5Z1 O26 O O 0 -8.969 8.699 7.067 -5Z1 C27 C CR6 0 -8.917 6.711 8.327 -5Z1 C29 C CR16 0 -10.409 5.081 9.295 -5Z1 C30 C CR6 0 -9.716 5.137 10.503 -5Z1 C31 C CR16 0 -8.621 5.992 10.611 -5Z1 C32 C CR16 0 -8.230 6.774 9.536 -5Z1 C33 C C 0 -10.131 4.300 11.662 -5Z1 O34 O O 0 -9.293 3.657 12.281 -5Z1 C35 C CR6 0 -11.559 4.244 12.076 -5Z1 C36 C CR16 0 -12.184 3.016 12.285 -5Z1 C37 C CR16 0 -13.516 2.964 12.671 -5Z1 C38 C CR16 0 -14.233 4.130 12.853 -5Z1 C39 C CR16 0 -13.624 5.352 12.650 -5Z1 C40 C CR16 0 -12.292 5.414 12.263 -5Z1 C41 C CR6 0 -2.127 1.491 7.229 -5Z1 C42 C CR16 0 -1.689 1.722 5.892 -5Z1 C43 C CR16 0 -2.499 1.405 4.824 -5Z1 C44 C CR56 0 -3.758 0.855 5.080 -5Z1 N45 N NRD5 0 -4.751 0.452 4.198 -5Z1 C46 C CR5 0 -5.731 0.003 4.960 -5Z1 C47 C CR6 0 -6.993 -0.515 4.411 -5Z1 C48 C CR16 0 -7.319 -1.871 4.538 -5Z1 C49 C CR6 0 -8.505 -2.388 4.026 -5Z1 C50 C CH3 0 -8.847 -3.849 4.175 -5Z1 C51 C CR6 0 -9.429 -1.512 3.339 -5Z1 O52 O O 0 -10.502 -1.883 2.853 -5Z1 N53 N NR6 0 -9.057 -0.141 3.228 -5Z1 C54 C CH3 0 -9.971 0.778 2.536 -5Z1 C55 C CR16 0 -7.848 0.332 3.763 -5Z1 N56 N NT 0 -5.447 0.091 6.306 -5Z1 C57 C CH2 0 -6.271 -0.301 7.463 -5Z1 C58 C CH1 0 -7.034 0.862 8.067 -5Z1 C59 C CH2 0 -8.094 1.406 7.110 -5Z1 C60 C CH2 0 -8.932 2.473 7.773 -5Z1 O61 O O2 0 -9.523 2.008 8.984 -5Z1 C62 C CH2 0 -8.538 1.604 9.932 -5Z1 C63 C CH2 0 -7.675 0.484 9.402 -5Z1 C64 C CR56 0 -4.177 0.636 6.397 -5Z1 C65 C CR16 0 -3.391 0.944 7.495 -5Z1 H1 H H 0 -7.870 5.136 6.440 -5Z1 H2 H H 0 -7.094 5.559 5.136 -5Z1 H3 H H 0 -5.372 8.577 10.116 -5Z1 H4 H H 0 -4.451 9.812 10.506 -5Z1 H5 H H 0 -1.195 7.745 8.722 -5Z1 H6 H H 0 -1.046 7.274 10.237 -5Z1 H7 H H 0 1.169 7.724 8.440 -5Z1 H8 H H 0 1.319 7.211 9.943 -5Z1 H9 H H 0 4.255 9.966 9.754 -5Z1 H10 H H 0 -10.491 5.812 7.410 -5Z1 H11 H H 0 -1.124 -0.062 8.964 -5Z1 H12 H H 0 -1.447 0.995 10.099 -5Z1 H13 H H 0 0.012 0.908 9.489 -5Z1 H14 H H 0 -0.072 3.306 7.711 -5Z1 H15 H H 0 -0.281 3.240 9.272 -5Z1 H16 H H 0 -2.167 4.308 7.428 -5Z1 H17 H H 0 -1.329 5.152 8.482 -5Z1 H18 H H 0 -3.730 5.650 8.550 -5Z1 H19 H H 0 -4.130 5.313 10.051 -5Z1 H20 H H 0 -5.479 3.629 9.454 -5Z1 H21 H H 0 -4.770 3.436 8.046 -5Z1 H22 H H 0 -5.175 5.966 6.646 -5Z1 H23 H H 0 -5.523 4.471 6.248 -5Z1 H24 H H 0 -5.976 7.580 5.077 -5Z1 H25 H H 0 -7.248 8.511 4.870 -5Z1 H26 H H 0 -5.480 7.970 7.777 -5Z1 H27 H H 0 -4.045 10.078 8.104 -5Z1 H28 H H 0 -5.494 10.502 8.612 -5Z1 H29 H H 0 -2.171 9.785 9.540 -5Z1 H30 H H 0 -2.185 9.132 10.992 -5Z1 H31 H H 0 -11.149 4.506 9.206 -5Z1 H32 H H 0 -8.144 6.041 11.421 -5Z1 H33 H H 0 -7.488 7.346 9.624 -5Z1 H34 H H 0 -11.701 2.218 12.163 -5Z1 H35 H H 0 -13.932 2.129 12.810 -5Z1 H36 H H 0 -15.139 4.091 13.116 -5Z1 H37 H H 0 -14.113 6.149 12.774 -5Z1 H38 H H 0 -11.884 6.251 12.127 -5Z1 H39 H H 0 -0.836 2.095 5.735 -5Z1 H40 H H 0 -2.213 1.554 3.939 -5Z1 H41 H H 0 -6.722 -2.451 4.987 -5Z1 H42 H H 0 -8.056 -4.344 4.445 -5Z1 H43 H H 0 -9.168 -4.195 3.326 -5Z1 H44 H H 0 -9.538 -3.954 4.848 -5Z1 H45 H H 0 -9.598 1.675 2.531 -5Z1 H46 H H 0 -10.827 0.789 2.994 -5Z1 H47 H H 0 -10.098 0.479 1.621 -5Z1 H48 H H 0 -7.630 1.249 3.673 -5Z1 H49 H H 0 -5.689 -0.684 8.151 -5Z1 H50 H H 0 -6.909 -0.990 7.192 -5Z1 H51 H H 0 -6.385 1.586 8.240 -5Z1 H52 H H 0 -7.649 1.784 6.311 -5Z1 H53 H H 0 -8.678 0.663 6.815 -5Z1 H54 H H 0 -9.638 2.754 7.162 -5Z1 H55 H H 0 -8.374 3.249 7.967 -5Z1 H56 H H 0 -8.984 1.308 10.747 -5Z1 H57 H H 0 -7.975 2.368 10.155 -5Z1 H58 H H 0 -6.963 0.276 10.057 -5Z1 H59 H H 0 -8.227 -0.329 9.278 -5Z1 H60 H H 0 -3.676 0.794 8.367 +5Z1 C10 C1 C CH2 0 -7.305 5.227 5.495 +5Z1 C13 C2 C C 0 -7.013 8.906 5.594 +5Z1 C17 C3 C CH2 0 -4.525 9.301 8.365 +5Z1 C20 C4 C CH2 0 -1.266 7.577 7.800 +5Z1 C22 C5 C CH2 0 0.807 6.296 8.103 +5Z1 C24 C6 C CSP 0 2.471 5.439 9.972 +5Z1 C28 C7 C CR16 0 -10.506 5.832 8.140 +5Z1 C01 C8 C CH3 0 -1.241 1.026 10.679 +5Z1 N02 N1 N NH0 0 -1.551 2.113 9.749 +5Z1 C03 C9 C CH2 0 -1.100 3.461 10.145 +5Z1 C04 C10 C CH2 0 -2.195 4.475 10.478 +5Z1 O05 O1 O O2 0 -3.482 4.088 9.995 +5Z1 C06 C11 C CH2 0 -4.415 4.988 9.404 +5Z1 C07 C12 C CH2 0 -4.390 4.884 7.906 +5Z1 O08 O2 O O2 0 -5.690 5.048 7.351 +5Z1 C09 C13 C CH2 0 -5.845 5.087 5.936 +5Z1 N11 N2 N NH0 0 -7.956 6.557 5.576 +5Z1 C12 C14 C CH2 0 -7.409 7.682 4.782 +5Z1 O14 O3 O O 0 -7.696 9.943 5.498 +5Z1 N15 N3 N NH1 0 -5.927 8.793 6.369 +5Z1 C16 C15 C CH2 0 -5.408 9.837 7.259 +5Z1 O18 O4 O O2 0 -3.362 8.724 7.780 +5Z1 C19 C16 C CH2 0 -2.301 8.286 8.621 +5Z1 O21 O5 O O2 0 -0.265 7.036 8.676 +5Z1 C23 C17 C CSP 0 1.731 5.820 9.140 +5Z1 C25 C18 C C 0 -9.087 6.772 6.300 +5Z1 O26 O6 O O 0 -9.938 7.593 5.954 +5Z1 C27 C19 C CR6 0 -9.254 6.254 7.709 +5Z1 C29 C20 C CR16 0 -10.699 5.388 9.429 +5Z1 C30 C21 C CR6 0 -9.664 5.411 10.365 +5Z1 C31 C22 C CR16 0 -8.430 5.907 9.943 +5Z1 C32 C23 C CR16 0 -8.240 6.348 8.655 +5Z1 C33 C24 C C 0 -9.775 4.964 11.795 +5Z1 O34 O7 O O 0 -8.745 4.677 12.400 +5Z1 C35 C25 C CR6 0 -11.080 4.767 12.506 +5Z1 C36 C26 C CR16 0 -11.186 3.677 13.369 +5Z1 C37 C27 C CR16 0 -12.365 3.420 14.047 +5Z1 C38 C28 C CR16 0 -13.461 4.227 13.863 +5Z1 C39 C29 C CR16 0 -13.385 5.295 13.003 +5Z1 C40 C30 C CR16 0 -12.212 5.557 12.314 +5Z1 C41 C31 C CR6 0 -2.147 1.849 8.511 +5Z1 C42 C32 C CR16 0 -1.629 2.407 7.302 +5Z1 C43 C33 C CR16 0 -2.232 2.214 6.085 +5Z1 C44 C34 C CR56 0 -3.448 1.538 6.061 +5Z1 N45 N4 N N20 0 -4.284 1.239 4.996 +5Z1 C46 C35 C CR5 0 -5.288 0.536 5.494 +5Z1 C47 C36 C CR6 0 -6.428 0.112 4.655 +5Z1 C48 C37 C CR16 0 -6.985 -1.167 4.673 +5Z1 C49 C38 C CR6 0 -8.034 -1.526 3.833 +5Z1 C50 C39 C CH3 0 -8.659 -2.897 3.912 +5Z1 C51 C40 C CR6 0 -8.512 -0.611 2.897 +5Z1 O52 O8 O O 0 -9.430 -0.852 2.110 +5Z1 N53 N5 N NH0 0 -7.914 0.643 2.852 +5Z1 C54 C41 C CH3 0 -8.424 1.602 1.863 +5Z1 C55 C42 C CR16 0 -6.884 0.979 3.666 +5Z1 N56 N6 N NH0 0 -5.198 0.440 6.875 +5Z1 C57 C43 C CH2 0 -6.090 -0.186 7.862 +5Z1 C58 C44 C CH1 0 -7.016 0.819 8.566 +5Z1 C59 C45 C CH2 0 -8.099 1.379 7.620 +5Z1 C60 C46 C CH2 0 -9.032 2.338 8.346 +5Z1 O61 O9 O O2 0 -9.545 1.785 9.571 +5Z1 C62 C47 C CH2 0 -8.604 1.217 10.499 +5Z1 C63 C48 C CH2 0 -7.661 0.223 9.834 +5Z1 C64 C49 C CR56 0 -4.007 1.053 7.244 +5Z1 C65 C50 C CR16 0 -3.402 1.215 8.477 +5Z1 H1 H1 H H 0 -7.831 4.593 6.018 +5Z1 H2 H2 H H 0 -7.357 4.931 4.566 +5Z1 H3 H3 H H 0 -4.273 10.033 8.973 +5Z1 H4 H4 H H 0 -5.013 8.623 8.883 +5Z1 H5 H5 H H 0 -0.855 8.210 7.169 +5Z1 H6 H6 H H 0 -1.691 6.855 7.286 +5Z1 H7 H7 H H 0 1.293 6.866 7.468 +5Z1 H8 H8 H H 0 0.444 5.527 7.611 +5Z1 H9 H9 H H 0 3.070 5.131 10.646 +5Z1 H10 H10 H H 0 -11.215 5.776 7.522 +5Z1 H11 H11 H H 0 -1.453 0.165 10.277 +5Z1 H12 H12 H H 0 -1.762 1.132 11.495 +5Z1 H13 H13 H H 0 -0.291 1.034 10.899 +5Z1 H14 H14 H H 0 -0.551 3.834 9.430 +5Z1 H15 H15 H H 0 -0.519 3.387 10.930 +5Z1 H16 H16 H H 0 -1.946 5.349 10.101 +5Z1 H17 H17 H H 0 -2.241 4.591 11.452 +5Z1 H18 H18 H H 0 -5.318 4.777 9.730 +5Z1 H19 H19 H H 0 -4.212 5.913 9.672 +5Z1 H20 H20 H H 0 -3.785 5.571 7.545 +5Z1 H21 H21 H H 0 -4.036 4.006 7.647 +5Z1 H22 H22 H H 0 -5.304 5.815 5.560 +5Z1 H23 H23 H H 0 -5.514 4.246 5.545 +5Z1 H24 H24 H H 0 -8.106 7.950 4.141 +5Z1 H25 H25 H H 0 -6.629 7.399 4.256 +5Z1 H26 H26 H H 0 -5.463 8.051 6.340 +5Z1 H27 H27 H H 0 -6.166 10.312 7.658 +5Z1 H28 H28 H H 0 -4.898 10.477 6.722 +5Z1 H29 H29 H H 0 -1.891 9.059 9.071 +5Z1 H30 H30 H H 0 -2.646 7.676 9.311 +5Z1 H31 H31 H H 0 -11.541 5.050 9.670 +5Z1 H32 H32 H H 0 -7.709 5.947 10.547 +5Z1 H33 H33 H H 0 -7.395 6.667 8.397 +5Z1 H34 H34 H H 0 -10.443 3.114 13.507 +5Z1 H35 H35 H H 0 -12.416 2.686 14.637 +5Z1 H36 H36 H H 0 -14.264 4.048 14.326 +5Z1 H37 H37 H H 0 -14.137 5.850 12.876 +5Z1 H38 H38 H H 0 -12.172 6.300 11.738 +5Z1 H39 H39 H H 0 -0.797 2.843 7.328 +5Z1 H40 H40 H H 0 -1.851 2.549 5.296 +5Z1 H41 H41 H H 0 -6.678 -1.794 5.307 +5Z1 H42 H42 H H 0 -8.065 -3.504 4.386 +5Z1 H43 H43 H H 0 -8.812 -3.239 3.015 +5Z1 H44 H44 H H 0 -9.506 -2.840 4.385 +5Z1 H45 H45 H H 0 -7.982 2.463 1.963 +5Z1 H46 H46 H H 0 -9.377 1.735 1.998 +5Z1 H47 H47 H H 0 -8.263 1.263 0.967 +5Z1 H48 H48 H H 0 -6.530 1.851 3.609 +5Z1 H49 H49 H H 0 -5.544 -0.647 8.536 +5Z1 H50 H50 H H 0 -6.639 -0.869 7.422 +5Z1 H51 H51 H H 0 -6.461 1.579 8.853 +5Z1 H52 H52 H H 0 -8.624 0.636 7.249 +5Z1 H53 H53 H H 0 -7.666 1.851 6.876 +5Z1 H54 H54 H H 0 -9.783 2.558 7.759 +5Z1 H55 H55 H H 0 -8.552 3.168 8.544 +5Z1 H56 H56 H H 0 -8.080 1.937 10.908 +5Z1 H57 H57 H H 0 -9.097 0.762 11.212 +5Z1 H58 H58 H H 0 -6.955 -0.026 10.470 +5Z1 H59 H59 H H 0 -8.161 -0.588 9.596 +5Z1 H60 H60 H H 0 -3.790 0.888 9.260 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5Z1 C10 C(CHHO)(NCC)(H)2 +5Z1 C13 C(CHHN)(NCH)(O) +5Z1 C17 C(CHHN)(OC)(H)2 +5Z1 C20 C(CHHO)(OC)(H)2 +5Z1 C22 C(CC)(OC)(H)2 +5Z1 C24 C(CC)(H) +5Z1 C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +5Z1 C01 C(NC[6a]C)(H)3 +5Z1 N02 N(C[6a]C[6a]2)(CCHH)(CH3) +5Z1 C03 C(NC[6a]C)(CHHO)(H)2 +5Z1 C04 C(CHHN)(OC)(H)2 +5Z1 O05 O(CCHH)2 +5Z1 C06 C(CHHO)(OC)(H)2 +5Z1 C07 C(CHHO)(OC)(H)2 +5Z1 O08 O(CCHH)2 +5Z1 C09 C(CHHN)(OC)(H)2 +5Z1 N11 N(CC[6a]O)(CCHH)2 +5Z1 C12 C(CNO)(NCC)(H)2 +5Z1 O14 O(CCN) +5Z1 N15 N(CCHH)(CCO)(H) +5Z1 C16 C(CHHO)(NCH)(H)2 +5Z1 O18 O(CCHH)2 +5Z1 C19 C(CHHO)(OC)(H)2 +5Z1 O21 O(CCHH)2 +5Z1 C23 C(CHHO)(CH) +5Z1 C25 C(C[6a]C[6a]2)(NCC)(O) +5Z1 O26 O(CC[6a]N) +5Z1 C27 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +5Z1 C29 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +5Z1 C30 C[6a](C[6a]C[6a]H)2(CC[6a]O){1|C<3>,2|H<1>} +5Z1 C31 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +5Z1 C32 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +5Z1 C33 C(C[6a]C[6a]2)2(O) +5Z1 O34 O(CC[6a]2) +5Z1 C35 C[6a](C[6a]C[6a]H)2(CC[6a]O){1|C<3>,2|H<1>} +5Z1 C36 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +5Z1 C37 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +5Z1 C38 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +5Z1 C39 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +5Z1 C40 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +5Z1 C41 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(NCC){1|C<3>,1|H<1>,1|N<3>} +5Z1 C42 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<2>} +5Z1 C43 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){2|C<3>,2|N<3>} +5Z1 C44 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>} +5Z1 N45 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,1|H<1>,4|C<3>} +5Z1 C46 C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>} +5Z1 C47 C[6a](C[5a]N[5a]2)(C[6a]C[6a]H)(C[6a]N[6a]H){3|C<3>,3|C<4>} +5Z1 C48 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|H<1>,1|N<2>,1|O<1>,2|N<3>} +5Z1 C49 C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CH3){1|C<4>,2|C<3>} +5Z1 C50 C(C[6a]C[6a]2)(H)3 +5Z1 C51 C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O){1|C<3>,2|H<1>} +5Z1 O52 O(C[6a]C[6a]N[6a]) +5Z1 N53 N[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CH3){1|C<4>,2|C<3>} +5Z1 C54 C(N[6a]C[6a]2)(H)3 +5Z1 C55 C[6a](C[6a]C[5a]C[6a])(N[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<1>} +5Z1 N56 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6]HH){1|H<1>,4|C<3>} +5Z1 C57 C(N[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(H)2 +5Z1 C58 C[6](C[6]C[6]HH)2(CN[5a]HH)(H){1|O<2>,4|H<1>} +5Z1 C59 C[6](C[6]C[6]CH)(C[6]O[6]HH)(H)2{1|C<4>,2|H<1>} +5Z1 C60 C[6](C[6]C[6]HH)(O[6]C[6])(H)2{2|C<4>,3|H<1>} +5Z1 O61 O[6](C[6]C[6]HH)2{1|C<4>,4|H<1>} +5Z1 C62 C[6](C[6]C[6]HH)(O[6]C[6])(H)2{2|C<4>,3|H<1>} +5Z1 C63 C[6](C[6]C[6]CH)(C[6]O[6]HH)(H)2{1|C<4>,2|H<1>} +5Z1 C64 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|H<1>,1|N<3>,2|C<3>} +5Z1 C65 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]N)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +5Z1 H1 H(CCHN) +5Z1 H2 H(CCHN) +5Z1 H3 H(CCHO) +5Z1 H4 H(CCHO) +5Z1 H5 H(CCHO) +5Z1 H6 H(CCHO) +5Z1 H7 H(CCHO) +5Z1 H8 H(CCHO) +5Z1 H9 H(CC) +5Z1 H10 H(C[6a]C[6a]2) +5Z1 H11 H(CHHN) +5Z1 H12 H(CHHN) +5Z1 H13 H(CHHN) +5Z1 H14 H(CCHN) +5Z1 H15 H(CCHN) +5Z1 H16 H(CCHO) +5Z1 H17 H(CCHO) +5Z1 H18 H(CCHO) +5Z1 H19 H(CCHO) +5Z1 H20 H(CCHO) +5Z1 H21 H(CCHO) +5Z1 H22 H(CCHO) +5Z1 H23 H(CCHO) +5Z1 H24 H(CCHN) +5Z1 H25 H(CCHN) +5Z1 H26 H(NCC) +5Z1 H27 H(CCHN) +5Z1 H28 H(CCHN) +5Z1 H29 H(CCHO) +5Z1 H30 H(CCHO) +5Z1 H31 H(C[6a]C[6a]2) +5Z1 H32 H(C[6a]C[6a]2) +5Z1 H33 H(C[6a]C[6a]2) +5Z1 H34 H(C[6a]C[6a]2) +5Z1 H35 H(C[6a]C[6a]2) +5Z1 H36 H(C[6a]C[6a]2) +5Z1 H37 H(C[6a]C[6a]2) +5Z1 H38 H(C[6a]C[6a]2) +5Z1 H39 H(C[6a]C[6a]2) +5Z1 H40 H(C[6a]C[5a,6a]C[6a]) +5Z1 H41 H(C[6a]C[6a]2) +5Z1 H42 H(CC[6a]HH) +5Z1 H43 H(CC[6a]HH) +5Z1 H44 H(CC[6a]HH) +5Z1 H45 H(CN[6a]HH) +5Z1 H46 H(CN[6a]HH) +5Z1 H47 H(CN[6a]HH) +5Z1 H48 H(C[6a]C[6a]N[6a]) +5Z1 H49 H(CN[5a]C[6]H) +5Z1 H50 H(CN[5a]C[6]H) +5Z1 H51 H(C[6]C[6]2C) +5Z1 H52 H(C[6]C[6]2H) +5Z1 H53 H(C[6]C[6]2H) +5Z1 H54 H(C[6]C[6]O[6]H) +5Z1 H55 H(C[6]C[6]O[6]H) +5Z1 H56 H(C[6]C[6]O[6]H) +5Z1 H57 H(C[6]C[6]O[6]H) +5Z1 H58 H(C[6]C[6]2H) +5Z1 H59 H(C[6]C[6]2H) +5Z1 H60 H(C[6a]C[5a,6a]C[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5Z1 N53 C54 SINGLE n 1.466 0.0100 1.466 0.0100 -5Z1 C51 O52 DOUBLE n 1.233 0.0100 1.233 0.0100 -5Z1 C51 N53 SINGLE y 1.403 0.0200 1.403 0.0200 -5Z1 N53 C55 SINGLE y 1.391 0.0200 1.391 0.0200 -5Z1 C49 C51 SINGLE y 1.443 0.0100 1.443 0.0100 -5Z1 C47 C55 DOUBLE y 1.364 0.0100 1.364 0.0100 -5Z1 C49 C50 SINGLE n 1.507 0.0128 1.507 0.0128 -5Z1 C48 C49 DOUBLE y 1.387 0.0100 1.387 0.0100 -5Z1 N45 C46 DOUBLE y 1.320 0.0100 1.320 0.0100 -5Z1 C44 N45 SINGLE y 1.388 0.0100 1.388 0.0100 -5Z1 C47 C48 SINGLE y 1.394 0.0127 1.394 0.0127 -5Z1 C46 C47 SINGLE n 1.469 0.0106 1.469 0.0106 +5Z1 N53 C54 SINGLE n 1.465 0.0100 1.465 0.0100 +5Z1 C51 O52 DOUBLE n 1.232 0.0100 1.232 0.0100 +5Z1 C51 N53 SINGLE y 1.384 0.0200 1.384 0.0200 +5Z1 N53 C55 SINGLE y 1.353 0.0106 1.353 0.0106 +5Z1 C49 C51 SINGLE y 1.392 0.0111 1.392 0.0111 +5Z1 C47 C55 DOUBLE y 1.391 0.0109 1.391 0.0109 +5Z1 C49 C50 SINGLE n 1.506 0.0109 1.506 0.0109 +5Z1 C48 C49 DOUBLE y 1.390 0.0100 1.390 0.0100 +5Z1 N45 C46 DOUBLE y 1.321 0.0100 1.321 0.0100 +5Z1 C44 N45 SINGLE y 1.389 0.0100 1.389 0.0100 +5Z1 C47 C48 SINGLE y 1.393 0.0100 1.393 0.0100 +5Z1 C46 C47 SINGLE n 1.470 0.0100 1.470 0.0100 5Z1 C43 C44 SINGLE y 1.393 0.0100 1.393 0.0100 5Z1 C42 C43 DOUBLE y 1.373 0.0100 1.373 0.0100 -5Z1 C46 N56 SINGLE y 1.376 0.0100 1.376 0.0100 -5Z1 C44 C64 DOUBLE y 1.397 0.0100 1.397 0.0100 -5Z1 C41 C42 SINGLE y 1.422 0.0101 1.422 0.0101 -5Z1 N56 C64 SINGLE y 1.385 0.0100 1.385 0.0100 -5Z1 N56 C57 SINGLE n 1.471 0.0139 1.471 0.0139 -5Z1 C64 C65 SINGLE y 1.382 0.0100 1.382 0.0100 -5Z1 C41 C65 DOUBLE y 1.399 0.0104 1.399 0.0104 -5Z1 N02 C41 SINGLE n 1.367 0.0122 1.367 0.0122 -5Z1 C57 C58 SINGLE n 1.517 0.0106 1.517 0.0106 -5Z1 C10 C09 SINGLE n 1.509 0.0107 1.509 0.0107 -5Z1 C10 N11 SINGLE n 1.467 0.0100 1.467 0.0100 -5Z1 O08 C09 SINGLE n 1.422 0.0113 1.422 0.0113 -5Z1 N02 C03 SINGLE n 1.459 0.0102 1.459 0.0102 -5Z1 C03 C04 SINGLE n 1.511 0.0200 1.511 0.0200 -5Z1 C01 N02 SINGLE n 1.461 0.0146 1.461 0.0146 -5Z1 N11 C12 SINGLE n 1.461 0.0183 1.461 0.0183 -5Z1 C13 C12 SINGLE n 1.524 0.0113 1.524 0.0113 -5Z1 C58 C59 SINGLE n 1.526 0.0109 1.526 0.0109 -5Z1 C59 C60 SINGLE n 1.508 0.0118 1.508 0.0118 -5Z1 N11 C25 SINGLE n 1.349 0.0100 1.349 0.0100 -5Z1 C58 C63 SINGLE n 1.526 0.0109 1.526 0.0109 -5Z1 C04 O05 SINGLE n 1.422 0.0113 1.422 0.0113 -5Z1 C13 O14 DOUBLE n 1.229 0.0102 1.229 0.0102 -5Z1 C13 N15 SINGLE n 1.329 0.0100 1.329 0.0100 -5Z1 C07 O08 SINGLE n 1.423 0.0106 1.423 0.0106 -5Z1 C60 O61 SINGLE n 1.423 0.0100 1.423 0.0100 -5Z1 C06 C07 SINGLE n 1.496 0.0200 1.496 0.0200 -5Z1 C62 C63 SINGLE n 1.508 0.0118 1.508 0.0118 -5Z1 C28 C29 DOUBLE y 1.382 0.0100 1.382 0.0100 -5Z1 C28 C27 SINGLE y 1.389 0.0100 1.389 0.0100 -5Z1 C25 C27 SINGLE n 1.502 0.0100 1.502 0.0100 -5Z1 C25 O26 DOUBLE n 1.230 0.0114 1.230 0.0114 -5Z1 O05 C06 SINGLE n 1.423 0.0106 1.423 0.0106 -5Z1 C20 C19 SINGLE n 1.496 0.0200 1.496 0.0200 -5Z1 C20 O21 SINGLE n 1.422 0.0172 1.422 0.0172 -5Z1 N15 C16 SINGLE n 1.455 0.0100 1.455 0.0100 -5Z1 O18 C19 SINGLE n 1.423 0.0106 1.423 0.0106 -5Z1 C17 O18 SINGLE n 1.422 0.0113 1.422 0.0113 -5Z1 C29 C30 SINGLE y 1.390 0.0100 1.390 0.0100 -5Z1 C27 C32 DOUBLE y 1.389 0.0100 1.389 0.0100 -5Z1 C22 O21 SINGLE n 1.425 0.0100 1.425 0.0100 -5Z1 C22 C23 SINGLE n 1.462 0.0100 1.462 0.0100 -5Z1 O61 C62 SINGLE n 1.423 0.0100 1.423 0.0100 -5Z1 C17 C16 SINGLE n 1.509 0.0107 1.509 0.0107 -5Z1 C30 C33 SINGLE n 1.488 0.0100 1.488 0.0100 -5Z1 C30 C31 DOUBLE y 1.390 0.0100 1.390 0.0100 -5Z1 C33 O34 DOUBLE n 1.224 0.0110 1.224 0.0110 -5Z1 C31 C32 SINGLE y 1.382 0.0100 1.382 0.0100 -5Z1 C24 C23 TRIPLE n 1.171 0.0134 1.171 0.0134 -5Z1 C33 C35 SINGLE n 1.488 0.0100 1.488 0.0100 +5Z1 C46 N56 SINGLE y 1.378 0.0100 1.378 0.0100 +5Z1 C44 C64 DOUBLE y 1.398 0.0100 1.398 0.0100 +5Z1 C41 C42 SINGLE y 1.417 0.0155 1.417 0.0155 +5Z1 N56 C64 SINGLE y 1.384 0.0100 1.384 0.0100 +5Z1 N56 C57 SINGLE n 1.463 0.0107 1.463 0.0107 +5Z1 C64 C65 SINGLE y 1.380 0.0100 1.380 0.0100 +5Z1 C41 C65 DOUBLE y 1.395 0.0148 1.395 0.0148 +5Z1 N02 C41 SINGLE n 1.384 0.0100 1.384 0.0100 +5Z1 C57 C58 SINGLE n 1.528 0.0110 1.528 0.0110 +5Z1 C10 C09 SINGLE n 1.506 0.0200 1.506 0.0200 +5Z1 C10 N11 SINGLE n 1.466 0.0102 1.466 0.0102 +5Z1 O08 C09 SINGLE n 1.419 0.0115 1.419 0.0115 +5Z1 N02 C03 SINGLE n 1.461 0.0100 1.461 0.0100 +5Z1 C03 C04 SINGLE n 1.518 0.0133 1.518 0.0133 +5Z1 C01 N02 SINGLE n 1.454 0.0100 1.454 0.0100 +5Z1 N11 C12 SINGLE n 1.453 0.0156 1.453 0.0156 +5Z1 C13 C12 SINGLE n 1.516 0.0114 1.516 0.0114 +5Z1 C58 C59 SINGLE n 1.522 0.0148 1.522 0.0148 +5Z1 C59 C60 SINGLE n 1.517 0.0100 1.517 0.0100 +5Z1 N11 C25 SINGLE n 1.345 0.0101 1.345 0.0101 +5Z1 C58 C63 SINGLE n 1.522 0.0148 1.522 0.0148 +5Z1 C04 O05 SINGLE n 1.419 0.0115 1.419 0.0115 +5Z1 C13 O14 DOUBLE n 1.238 0.0200 1.238 0.0200 +5Z1 C13 N15 SINGLE n 1.332 0.0100 1.332 0.0100 +5Z1 C07 O08 SINGLE n 1.419 0.0100 1.419 0.0100 +5Z1 C60 O61 SINGLE n 1.426 0.0140 1.426 0.0140 +5Z1 C06 C07 SINGLE n 1.499 0.0100 1.499 0.0100 +5Z1 C62 C63 SINGLE n 1.517 0.0100 1.517 0.0100 +5Z1 C28 C29 DOUBLE y 1.376 0.0160 1.376 0.0160 +5Z1 C28 C27 SINGLE y 1.390 0.0100 1.390 0.0100 +5Z1 C25 C27 SINGLE n 1.502 0.0113 1.502 0.0113 +5Z1 C25 O26 DOUBLE n 1.228 0.0100 1.228 0.0100 +5Z1 O05 C06 SINGLE n 1.419 0.0100 1.419 0.0100 +5Z1 C20 C19 SINGLE n 1.499 0.0100 1.499 0.0100 +5Z1 C20 O21 SINGLE n 1.422 0.0178 1.422 0.0178 +5Z1 N15 C16 SINGLE n 1.457 0.0150 1.457 0.0150 +5Z1 O18 C19 SINGLE n 1.419 0.0100 1.419 0.0100 +5Z1 C17 O18 SINGLE n 1.419 0.0115 1.419 0.0115 +5Z1 C29 C30 SINGLE y 1.391 0.0100 1.391 0.0100 +5Z1 C27 C32 DOUBLE y 1.390 0.0100 1.390 0.0100 +5Z1 C22 O21 SINGLE n 1.418 0.0109 1.418 0.0109 +5Z1 C22 C23 SINGLE n 1.468 0.0100 1.468 0.0100 +5Z1 O61 C62 SINGLE n 1.426 0.0140 1.426 0.0140 +5Z1 C17 C16 SINGLE n 1.506 0.0200 1.506 0.0200 +5Z1 C30 C33 SINGLE n 1.489 0.0100 1.489 0.0100 +5Z1 C30 C31 DOUBLE y 1.391 0.0100 1.391 0.0100 +5Z1 C33 O34 DOUBLE n 1.224 0.0108 1.224 0.0108 +5Z1 C31 C32 SINGLE y 1.376 0.0160 1.376 0.0160 +5Z1 C24 C23 TRIPLE n 1.177 0.0139 1.177 0.0139 +5Z1 C33 C35 SINGLE n 1.489 0.0100 1.489 0.0100 5Z1 C35 C40 SINGLE y 1.390 0.0100 1.390 0.0100 -5Z1 C39 C40 DOUBLE y 1.384 0.0100 1.384 0.0100 +5Z1 C39 C40 DOUBLE y 1.385 0.0100 1.385 0.0100 5Z1 C35 C36 DOUBLE y 1.390 0.0100 1.390 0.0100 -5Z1 C38 C39 SINGLE y 1.376 0.0124 1.376 0.0124 -5Z1 C36 C37 SINGLE y 1.384 0.0100 1.384 0.0100 -5Z1 C37 C38 DOUBLE y 1.376 0.0114 1.376 0.0114 -5Z1 C10 H1 SINGLE n 1.089 0.0100 0.982 0.0152 -5Z1 C10 H2 SINGLE n 1.089 0.0100 0.982 0.0152 -5Z1 C17 H3 SINGLE n 1.089 0.0100 0.981 0.0174 -5Z1 C17 H4 SINGLE n 1.089 0.0100 0.981 0.0174 -5Z1 C20 H5 SINGLE n 1.089 0.0100 0.982 0.0175 -5Z1 C20 H6 SINGLE n 1.089 0.0100 0.982 0.0175 -5Z1 C22 H7 SINGLE n 1.089 0.0100 0.985 0.0100 -5Z1 C22 H8 SINGLE n 1.089 0.0100 0.985 0.0100 -5Z1 C24 H9 SINGLE n 1.048 0.0100 0.950 0.0200 -5Z1 C28 H10 SINGLE n 1.082 0.0130 0.941 0.0168 -5Z1 C01 H11 SINGLE n 1.089 0.0100 0.971 0.0181 -5Z1 C01 H12 SINGLE n 1.089 0.0100 0.971 0.0181 -5Z1 C01 H13 SINGLE n 1.089 0.0100 0.971 0.0181 -5Z1 C03 H14 SINGLE n 1.089 0.0100 0.978 0.0122 -5Z1 C03 H15 SINGLE n 1.089 0.0100 0.978 0.0122 -5Z1 C04 H16 SINGLE n 1.089 0.0100 0.981 0.0174 -5Z1 C04 H17 SINGLE n 1.089 0.0100 0.981 0.0174 -5Z1 C06 H18 SINGLE n 1.089 0.0100 0.982 0.0175 -5Z1 C06 H19 SINGLE n 1.089 0.0100 0.982 0.0175 -5Z1 C07 H20 SINGLE n 1.089 0.0100 0.982 0.0175 -5Z1 C07 H21 SINGLE n 1.089 0.0100 0.982 0.0175 -5Z1 C09 H22 SINGLE n 1.089 0.0100 0.981 0.0174 -5Z1 C09 H23 SINGLE n 1.089 0.0100 0.981 0.0174 -5Z1 C12 H24 SINGLE n 1.089 0.0100 0.986 0.0117 -5Z1 C12 H25 SINGLE n 1.089 0.0100 0.986 0.0117 -5Z1 N15 H26 SINGLE n 1.016 0.0100 0.872 0.0200 -5Z1 C16 H27 SINGLE n 1.089 0.0100 0.982 0.0177 -5Z1 C16 H28 SINGLE n 1.089 0.0100 0.982 0.0177 -5Z1 C19 H29 SINGLE n 1.089 0.0100 0.982 0.0175 -5Z1 C19 H30 SINGLE n 1.089 0.0100 0.982 0.0175 -5Z1 C29 H31 SINGLE n 1.082 0.0130 0.941 0.0168 -5Z1 C31 H32 SINGLE n 1.082 0.0130 0.941 0.0168 -5Z1 C32 H33 SINGLE n 1.082 0.0130 0.941 0.0168 -5Z1 C36 H34 SINGLE n 1.082 0.0130 0.941 0.0168 -5Z1 C37 H35 SINGLE n 1.082 0.0130 0.943 0.0180 -5Z1 C38 H36 SINGLE n 1.082 0.0130 0.944 0.0161 -5Z1 C39 H37 SINGLE n 1.082 0.0130 0.943 0.0180 -5Z1 C40 H38 SINGLE n 1.082 0.0130 0.941 0.0168 -5Z1 C42 H39 SINGLE n 1.082 0.0130 0.944 0.0200 -5Z1 C43 H40 SINGLE n 1.082 0.0130 0.942 0.0200 -5Z1 C48 H41 SINGLE n 1.082 0.0130 0.946 0.0200 -5Z1 C50 H42 SINGLE n 1.089 0.0100 0.971 0.0135 -5Z1 C50 H43 SINGLE n 1.089 0.0100 0.971 0.0135 -5Z1 C50 H44 SINGLE n 1.089 0.0100 0.971 0.0135 -5Z1 C54 H45 SINGLE n 1.089 0.0100 0.971 0.0200 -5Z1 C54 H46 SINGLE n 1.089 0.0100 0.971 0.0200 -5Z1 C54 H47 SINGLE n 1.089 0.0100 0.971 0.0200 -5Z1 C55 H48 SINGLE n 1.082 0.0130 0.947 0.0200 -5Z1 C57 H49 SINGLE n 1.089 0.0100 0.979 0.0150 -5Z1 C57 H50 SINGLE n 1.089 0.0100 0.979 0.0150 -5Z1 C58 H51 SINGLE n 1.089 0.0100 0.988 0.0159 -5Z1 C59 H52 SINGLE n 1.089 0.0100 0.990 0.0100 -5Z1 C59 H53 SINGLE n 1.089 0.0100 0.990 0.0100 -5Z1 C60 H54 SINGLE n 1.089 0.0100 0.975 0.0125 -5Z1 C60 H55 SINGLE n 1.089 0.0100 0.975 0.0125 -5Z1 C62 H56 SINGLE n 1.089 0.0100 0.975 0.0125 -5Z1 C62 H57 SINGLE n 1.089 0.0100 0.975 0.0125 -5Z1 C63 H58 SINGLE n 1.089 0.0100 0.990 0.0100 -5Z1 C63 H59 SINGLE n 1.089 0.0100 0.990 0.0100 -5Z1 C65 H60 SINGLE n 1.082 0.0130 0.930 0.0100 +5Z1 C38 C39 SINGLE y 1.376 0.0151 1.376 0.0151 +5Z1 C36 C37 SINGLE y 1.385 0.0100 1.385 0.0100 +5Z1 C37 C38 DOUBLE y 1.376 0.0130 1.376 0.0130 +5Z1 C10 H1 SINGLE n 1.092 0.0100 0.976 0.0101 +5Z1 C10 H2 SINGLE n 1.092 0.0100 0.976 0.0101 +5Z1 C17 H3 SINGLE n 1.092 0.0100 0.982 0.0191 +5Z1 C17 H4 SINGLE n 1.092 0.0100 0.982 0.0191 +5Z1 C20 H5 SINGLE n 1.092 0.0100 0.983 0.0114 +5Z1 C20 H6 SINGLE n 1.092 0.0100 0.983 0.0114 +5Z1 C22 H7 SINGLE n 1.092 0.0100 0.980 0.0185 +5Z1 C22 H8 SINGLE n 1.092 0.0100 0.980 0.0185 +5Z1 C24 H9 SINGLE n 1.044 0.0220 0.953 0.0200 +5Z1 C28 H10 SINGLE n 1.085 0.0150 0.942 0.0169 +5Z1 C01 H11 SINGLE n 1.092 0.0100 0.973 0.0189 +5Z1 C01 H12 SINGLE n 1.092 0.0100 0.973 0.0189 +5Z1 C01 H13 SINGLE n 1.092 0.0100 0.973 0.0189 +5Z1 C03 H14 SINGLE n 1.092 0.0100 0.978 0.0140 +5Z1 C03 H15 SINGLE n 1.092 0.0100 0.978 0.0140 +5Z1 C04 H16 SINGLE n 1.092 0.0100 0.982 0.0191 +5Z1 C04 H17 SINGLE n 1.092 0.0100 0.982 0.0191 +5Z1 C06 H18 SINGLE n 1.092 0.0100 0.983 0.0114 +5Z1 C06 H19 SINGLE n 1.092 0.0100 0.983 0.0114 +5Z1 C07 H20 SINGLE n 1.092 0.0100 0.983 0.0114 +5Z1 C07 H21 SINGLE n 1.092 0.0100 0.983 0.0114 +5Z1 C09 H22 SINGLE n 1.092 0.0100 0.982 0.0191 +5Z1 C09 H23 SINGLE n 1.092 0.0100 0.982 0.0191 +5Z1 C12 H24 SINGLE n 1.092 0.0100 0.983 0.0129 +5Z1 C12 H25 SINGLE n 1.092 0.0100 0.983 0.0129 +5Z1 N15 H26 SINGLE n 1.013 0.0120 0.874 0.0200 +5Z1 C16 H27 SINGLE n 1.092 0.0100 0.979 0.0175 +5Z1 C16 H28 SINGLE n 1.092 0.0100 0.979 0.0175 +5Z1 C19 H29 SINGLE n 1.092 0.0100 0.983 0.0114 +5Z1 C19 H30 SINGLE n 1.092 0.0100 0.983 0.0114 +5Z1 C29 H31 SINGLE n 1.085 0.0150 0.942 0.0169 +5Z1 C31 H32 SINGLE n 1.085 0.0150 0.942 0.0169 +5Z1 C32 H33 SINGLE n 1.085 0.0150 0.942 0.0169 +5Z1 C36 H34 SINGLE n 1.085 0.0150 0.942 0.0169 +5Z1 C37 H35 SINGLE n 1.085 0.0150 0.943 0.0175 +5Z1 C38 H36 SINGLE n 1.085 0.0150 0.944 0.0170 +5Z1 C39 H37 SINGLE n 1.085 0.0150 0.943 0.0175 +5Z1 C40 H38 SINGLE n 1.085 0.0150 0.942 0.0169 +5Z1 C42 H39 SINGLE n 1.085 0.0150 0.940 0.0172 +5Z1 C43 H40 SINGLE n 1.085 0.0150 0.938 0.0200 +5Z1 C48 H41 SINGLE n 1.085 0.0150 0.945 0.0171 +5Z1 C50 H42 SINGLE n 1.092 0.0100 0.972 0.0144 +5Z1 C50 H43 SINGLE n 1.092 0.0100 0.972 0.0144 +5Z1 C50 H44 SINGLE n 1.092 0.0100 0.972 0.0144 +5Z1 C54 H45 SINGLE n 1.092 0.0100 0.971 0.0200 +5Z1 C54 H46 SINGLE n 1.092 0.0100 0.971 0.0200 +5Z1 C54 H47 SINGLE n 1.092 0.0100 0.971 0.0200 +5Z1 C55 H48 SINGLE n 1.085 0.0150 0.943 0.0200 +5Z1 C57 H49 SINGLE n 1.092 0.0100 0.982 0.0100 +5Z1 C57 H50 SINGLE n 1.092 0.0100 0.982 0.0100 +5Z1 C58 H51 SINGLE n 1.092 0.0100 0.983 0.0100 +5Z1 C59 H52 SINGLE n 1.092 0.0100 0.981 0.0166 +5Z1 C59 H53 SINGLE n 1.092 0.0100 0.981 0.0166 +5Z1 C60 H54 SINGLE n 1.092 0.0100 0.979 0.0115 +5Z1 C60 H55 SINGLE n 1.092 0.0100 0.979 0.0115 +5Z1 C62 H56 SINGLE n 1.092 0.0100 0.979 0.0115 +5Z1 C62 H57 SINGLE n 1.092 0.0100 0.979 0.0115 +5Z1 C63 H58 SINGLE n 1.092 0.0100 0.981 0.0166 +5Z1 C63 H59 SINGLE n 1.092 0.0100 0.981 0.0166 +5Z1 C65 H60 SINGLE n 1.085 0.0150 0.933 0.0100 loop_ _chem_comp_angle.comp_id @@ -293,236 +424,236 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -5Z1 C09 C10 N11 114.306 1.96 -5Z1 C09 C10 H1 108.839 1.50 -5Z1 C09 C10 H2 108.839 1.50 -5Z1 N11 C10 H1 108.792 1.50 -5Z1 N11 C10 H2 108.792 1.50 -5Z1 H1 C10 H2 107.851 1.50 -5Z1 C12 C13 O14 121.411 1.50 -5Z1 C12 C13 N15 115.850 1.70 -5Z1 O14 C13 N15 122.739 1.50 -5Z1 O18 C17 C16 109.317 2.36 -5Z1 O18 C17 H3 109.822 1.50 -5Z1 O18 C17 H4 109.822 1.50 -5Z1 C16 C17 H3 109.857 1.50 -5Z1 C16 C17 H4 109.857 1.50 -5Z1 H3 C17 H4 108.313 1.50 -5Z1 C19 C20 O21 109.613 1.74 -5Z1 C19 C20 H5 109.729 1.50 -5Z1 C19 C20 H6 109.729 1.50 -5Z1 O21 C20 H5 109.691 1.50 -5Z1 O21 C20 H6 109.691 1.50 -5Z1 H5 C20 H6 108.274 1.50 -5Z1 O21 C22 C23 111.929 1.50 -5Z1 O21 C22 H7 109.322 1.50 -5Z1 O21 C22 H8 109.322 1.50 -5Z1 C23 C22 H7 109.570 1.50 -5Z1 C23 C22 H8 109.570 1.50 -5Z1 H7 C22 H8 108.277 1.50 -5Z1 C23 C24 H9 179.396 1.50 -5Z1 C29 C28 C27 120.536 1.50 -5Z1 C29 C28 H10 119.635 1.50 -5Z1 C27 C28 H10 119.829 1.50 -5Z1 N02 C01 H11 109.583 1.50 -5Z1 N02 C01 H12 109.583 1.50 -5Z1 N02 C01 H13 109.583 1.50 -5Z1 H11 C01 H12 109.352 1.56 -5Z1 H11 C01 H13 109.352 1.56 -5Z1 H12 C01 H13 109.352 1.56 -5Z1 C41 N02 C03 121.644 1.50 -5Z1 C41 N02 C01 120.986 1.50 -5Z1 C03 N02 C01 117.369 1.50 -5Z1 N02 C03 C04 113.360 1.50 -5Z1 N02 C03 H14 109.258 1.50 -5Z1 N02 C03 H15 109.258 1.50 -5Z1 C04 C03 H14 108.831 1.50 -5Z1 C04 C03 H15 108.831 1.50 -5Z1 H14 C03 H15 107.762 1.50 -5Z1 C03 C04 O05 108.181 2.42 -5Z1 C03 C04 H16 110.029 1.50 -5Z1 C03 C04 H17 110.029 1.50 -5Z1 O05 C04 H16 109.822 1.50 -5Z1 O05 C04 H17 109.822 1.50 -5Z1 H16 C04 H17 108.313 1.50 -5Z1 C04 O05 C06 112.948 1.50 -5Z1 C07 C06 O05 109.613 1.74 -5Z1 C07 C06 H18 109.729 1.50 -5Z1 C07 C06 H19 109.729 1.50 -5Z1 O05 C06 H18 109.691 1.50 -5Z1 O05 C06 H19 109.691 1.50 -5Z1 H18 C06 H19 108.274 1.50 -5Z1 O08 C07 C06 109.613 1.74 -5Z1 O08 C07 H20 109.691 1.50 -5Z1 O08 C07 H21 109.691 1.50 -5Z1 C06 C07 H20 109.729 1.50 -5Z1 C06 C07 H21 109.729 1.50 -5Z1 H20 C07 H21 108.274 1.50 -5Z1 C09 O08 C07 112.948 1.50 -5Z1 C10 C09 O08 109.206 1.78 -5Z1 C10 C09 H22 109.902 1.50 -5Z1 C10 C09 H23 109.902 1.50 -5Z1 O08 C09 H22 109.822 1.50 -5Z1 O08 C09 H23 109.822 1.50 -5Z1 H22 C09 H23 108.313 1.50 -5Z1 C10 N11 C12 112.615 2.70 -5Z1 C10 N11 C25 120.849 3.00 -5Z1 C12 N11 C25 120.552 2.85 -5Z1 N11 C12 C13 112.536 2.04 -5Z1 N11 C12 H24 108.887 1.50 -5Z1 N11 C12 H25 108.887 1.50 -5Z1 C13 C12 H24 108.523 1.50 -5Z1 C13 C12 H25 108.523 1.50 -5Z1 H24 C12 H25 107.938 1.50 -5Z1 C13 N15 C16 123.183 1.80 -5Z1 C13 N15 H26 119.431 1.85 -5Z1 C16 N15 H26 117.386 2.56 -5Z1 N15 C16 C17 112.279 1.50 -5Z1 N15 C16 H27 108.374 1.50 -5Z1 N15 C16 H28 108.374 1.50 -5Z1 C17 C16 H27 109.233 1.50 -5Z1 C17 C16 H28 109.233 1.50 -5Z1 H27 C16 H28 108.238 1.99 -5Z1 C19 O18 C17 112.948 1.50 -5Z1 C20 C19 O18 109.613 1.74 -5Z1 C20 C19 H29 109.729 1.50 -5Z1 C20 C19 H30 109.729 1.50 -5Z1 O18 C19 H29 109.691 1.50 -5Z1 O18 C19 H30 109.691 1.50 -5Z1 H29 C19 H30 108.274 1.50 -5Z1 C20 O21 C22 111.402 1.50 -5Z1 C22 C23 C24 177.445 1.50 -5Z1 N11 C25 C27 118.134 1.50 -5Z1 N11 C25 O26 121.728 1.50 -5Z1 C27 C25 O26 120.138 1.60 -5Z1 C28 C27 C25 120.517 1.94 -5Z1 C28 C27 C32 118.966 1.50 -5Z1 C25 C27 C32 120.517 1.94 +5Z1 C09 C10 N11 113.239 1.95 +5Z1 C09 C10 H1 108.792 1.50 +5Z1 C09 C10 H2 108.792 1.50 +5Z1 N11 C10 H1 108.887 1.50 +5Z1 N11 C10 H2 108.887 1.50 +5Z1 H1 C10 H2 107.982 1.50 +5Z1 C12 C13 O14 120.869 2.44 +5Z1 C12 C13 N15 115.795 1.55 +5Z1 O14 C13 N15 123.336 1.50 +5Z1 O18 C17 C16 109.024 3.00 +5Z1 O18 C17 H3 109.845 1.50 +5Z1 O18 C17 H4 109.845 1.50 +5Z1 C16 C17 H3 109.990 1.50 +5Z1 C16 C17 H4 109.990 1.50 +5Z1 H3 C17 H4 108.300 2.14 +5Z1 C19 C20 O21 109.770 3.00 +5Z1 C19 C20 H5 109.687 1.50 +5Z1 C19 C20 H6 109.687 1.50 +5Z1 O21 C20 H5 109.645 1.50 +5Z1 O21 C20 H6 109.645 1.50 +5Z1 H5 C20 H6 108.266 1.87 +5Z1 O21 C22 C23 111.282 1.50 +5Z1 O21 C22 H7 108.941 1.50 +5Z1 O21 C22 H8 108.941 1.50 +5Z1 C23 C22 H7 109.724 1.50 +5Z1 C23 C22 H8 109.724 1.50 +5Z1 H7 C22 H8 108.267 1.56 +5Z1 C23 C24 H9 180.000 3.00 +5Z1 C29 C28 C27 120.502 1.50 +5Z1 C29 C28 H10 119.656 1.50 +5Z1 C27 C28 H10 119.842 1.50 +5Z1 N02 C01 H11 109.649 1.50 +5Z1 N02 C01 H12 109.649 1.50 +5Z1 N02 C01 H13 109.649 1.50 +5Z1 H11 C01 H12 109.349 2.63 +5Z1 H11 C01 H13 109.349 2.63 +5Z1 H12 C01 H13 109.349 2.63 +5Z1 C41 N02 C03 121.803 1.71 +5Z1 C41 N02 C01 120.745 3.00 +5Z1 C03 N02 C01 117.452 1.50 +5Z1 N02 C03 C04 113.232 2.34 +5Z1 N02 C03 H14 109.077 1.50 +5Z1 N02 C03 H15 109.077 1.50 +5Z1 C04 C03 H14 108.855 1.50 +5Z1 C04 C03 H15 108.855 1.50 +5Z1 H14 C03 H15 107.750 1.50 +5Z1 C03 C04 O05 108.131 3.00 +5Z1 C03 C04 H16 109.972 1.50 +5Z1 C03 C04 H17 109.972 1.50 +5Z1 O05 C04 H16 109.845 1.50 +5Z1 O05 C04 H17 109.845 1.50 +5Z1 H16 C04 H17 108.300 2.14 +5Z1 C04 O05 C06 112.979 2.89 +5Z1 C07 C06 O05 109.770 3.00 +5Z1 C07 C06 H18 109.687 1.50 +5Z1 C07 C06 H19 109.687 1.50 +5Z1 O05 C06 H18 109.645 1.50 +5Z1 O05 C06 H19 109.645 1.50 +5Z1 H18 C06 H19 108.266 1.87 +5Z1 O08 C07 C06 109.770 3.00 +5Z1 O08 C07 H20 109.645 1.50 +5Z1 O08 C07 H21 109.645 1.50 +5Z1 C06 C07 H20 109.687 1.50 +5Z1 C06 C07 H21 109.687 1.50 +5Z1 H20 C07 H21 108.266 1.87 +5Z1 C09 O08 C07 112.979 2.89 +5Z1 C10 C09 O08 109.249 3.00 +5Z1 C10 C09 H22 109.699 3.00 +5Z1 C10 C09 H23 109.699 3.00 +5Z1 O08 C09 H22 109.845 1.50 +5Z1 O08 C09 H23 109.845 1.50 +5Z1 H22 C09 H23 108.300 2.14 +5Z1 C10 N11 C12 117.737 2.63 +5Z1 C10 N11 C25 121.413 3.00 +5Z1 C12 N11 C25 120.850 3.00 +5Z1 N11 C12 C13 113.958 3.00 +5Z1 N11 C12 H24 108.718 3.00 +5Z1 N11 C12 H25 108.718 3.00 +5Z1 C13 C12 H24 108.751 1.50 +5Z1 C13 C12 H25 108.751 1.50 +5Z1 H24 C12 H25 107.952 1.59 +5Z1 C13 N15 C16 123.159 3.00 +5Z1 C13 N15 H26 119.092 2.01 +5Z1 C16 N15 H26 117.750 3.00 +5Z1 N15 C16 C17 112.328 1.50 +5Z1 N15 C16 H27 108.581 1.50 +5Z1 N15 C16 H28 108.581 1.50 +5Z1 C17 C16 H27 109.241 1.50 +5Z1 C17 C16 H28 109.241 1.50 +5Z1 H27 C16 H28 108.339 3.00 +5Z1 C19 O18 C17 112.979 2.89 +5Z1 C20 C19 O18 109.770 3.00 +5Z1 C20 C19 H29 109.687 1.50 +5Z1 C20 C19 H30 109.687 1.50 +5Z1 O18 C19 H29 109.645 1.50 +5Z1 O18 C19 H30 109.645 1.50 +5Z1 H29 C19 H30 108.266 1.87 +5Z1 C20 O21 C22 112.439 2.54 +5Z1 C22 C23 C24 180.000 3.00 +5Z1 N11 C25 C27 118.814 1.50 +5Z1 N11 C25 O26 121.603 1.50 +5Z1 C27 C25 O26 119.583 3.00 +5Z1 C28 C27 C25 120.497 3.00 +5Z1 C28 C27 C32 119.006 1.50 +5Z1 C25 C27 C32 120.497 3.00 5Z1 C28 C29 C30 120.499 1.50 -5Z1 C28 C29 H31 119.684 1.50 -5Z1 C30 C29 H31 119.817 1.50 -5Z1 C29 C30 C33 120.518 2.06 -5Z1 C29 C30 C31 118.964 1.50 -5Z1 C33 C30 C31 120.518 2.06 +5Z1 C28 C29 H31 119.686 1.50 +5Z1 C30 C29 H31 119.815 1.50 +5Z1 C29 C30 C33 120.504 3.00 +5Z1 C29 C30 C31 118.992 1.50 +5Z1 C33 C30 C31 120.504 3.00 5Z1 C30 C31 C32 120.499 1.50 -5Z1 C30 C31 H32 119.817 1.50 -5Z1 C32 C31 H32 119.684 1.50 -5Z1 C27 C32 C31 120.536 1.50 -5Z1 C27 C32 H33 119.829 1.50 -5Z1 C31 C32 H33 119.635 1.50 -5Z1 C30 C33 O34 119.965 1.50 -5Z1 C30 C33 C35 120.070 1.79 -5Z1 O34 C33 C35 119.965 1.50 -5Z1 C33 C35 C40 120.499 2.06 -5Z1 C33 C35 C36 120.499 2.06 -5Z1 C40 C35 C36 119.002 1.50 -5Z1 C35 C36 C37 120.306 1.50 -5Z1 C35 C36 H34 119.891 1.50 -5Z1 C37 C36 H34 119.803 1.50 -5Z1 C36 C37 C38 120.223 1.50 -5Z1 C36 C37 H35 119.843 1.50 -5Z1 C38 C37 H35 119.934 1.50 -5Z1 C39 C38 C37 119.940 1.50 -5Z1 C39 C38 H36 120.030 1.50 -5Z1 C37 C38 H36 120.030 1.50 -5Z1 C40 C39 C38 120.223 1.50 -5Z1 C40 C39 H37 119.843 1.50 -5Z1 C38 C39 H37 119.934 1.50 -5Z1 C35 C40 C39 120.306 1.50 -5Z1 C35 C40 H38 119.891 1.50 -5Z1 C39 C40 H38 119.803 1.50 -5Z1 C42 C41 C65 121.893 2.27 -5Z1 C42 C41 N02 119.044 1.50 -5Z1 C65 C41 N02 119.063 1.61 -5Z1 C43 C42 C41 120.473 1.50 -5Z1 C43 C42 H39 119.623 1.50 -5Z1 C41 C42 H39 119.904 1.50 -5Z1 C44 C43 C42 118.041 1.50 -5Z1 C44 C43 H40 120.787 1.50 -5Z1 C42 C43 H40 121.171 1.50 -5Z1 N45 C44 C43 130.061 1.50 -5Z1 N45 C44 C64 109.956 1.50 -5Z1 C43 C44 C64 119.983 1.50 -5Z1 C46 N45 C44 105.182 1.50 -5Z1 N45 C46 C47 123.302 1.50 -5Z1 N45 C46 N56 113.079 1.50 -5Z1 C47 C46 N56 123.619 1.50 -5Z1 C55 C47 C48 119.594 1.64 -5Z1 C55 C47 C46 120.243 1.80 -5Z1 C48 C47 C46 120.163 2.37 -5Z1 C49 C48 C47 121.099 1.50 -5Z1 C49 C48 H41 119.248 1.50 -5Z1 C47 C48 H41 119.653 1.50 -5Z1 C51 C49 C50 119.362 1.50 -5Z1 C51 C49 C48 119.225 1.74 -5Z1 C50 C49 C48 121.413 1.50 +5Z1 C30 C31 H32 119.815 1.50 +5Z1 C32 C31 H32 119.686 1.50 +5Z1 C27 C32 C31 120.502 1.50 +5Z1 C27 C32 H33 119.842 1.50 +5Z1 C31 C32 H33 119.656 1.50 +5Z1 C30 C33 O34 119.926 1.66 +5Z1 C30 C33 C35 120.148 1.52 +5Z1 O34 C33 C35 119.926 1.66 +5Z1 C33 C35 C40 120.486 3.00 +5Z1 C33 C35 C36 120.486 3.00 +5Z1 C40 C35 C36 119.028 1.50 +5Z1 C35 C36 C37 120.285 1.50 +5Z1 C35 C36 H34 119.898 1.50 +5Z1 C37 C36 H34 119.817 1.50 +5Z1 C36 C37 C38 120.236 1.50 +5Z1 C36 C37 H35 119.827 1.50 +5Z1 C38 C37 H35 119.937 1.50 +5Z1 C39 C38 C37 119.929 1.50 +5Z1 C39 C38 H36 120.036 1.50 +5Z1 C37 C38 H36 120.036 1.50 +5Z1 C40 C39 C38 120.236 1.50 +5Z1 C40 C39 H37 119.827 1.50 +5Z1 C38 C39 H37 119.937 1.50 +5Z1 C35 C40 C39 120.285 1.50 +5Z1 C35 C40 H38 119.898 1.50 +5Z1 C39 C40 H38 119.817 1.50 +5Z1 C42 C41 C65 121.684 3.00 +5Z1 C42 C41 N02 119.097 1.50 +5Z1 C65 C41 N02 119.219 2.13 +5Z1 C43 C42 C41 122.287 1.50 +5Z1 C43 C42 H39 119.318 1.50 +5Z1 C41 C42 H39 118.396 1.50 +5Z1 C44 C43 C42 117.623 1.50 +5Z1 C44 C43 H40 121.072 1.50 +5Z1 C42 C43 H40 121.305 1.50 +5Z1 N45 C44 C43 130.358 1.50 +5Z1 N45 C44 C64 109.954 1.50 +5Z1 C43 C44 C64 119.688 1.50 +5Z1 C46 N45 C44 105.287 1.50 +5Z1 N45 C46 C47 123.281 1.50 +5Z1 N45 C46 N56 111.699 1.50 +5Z1 C47 C46 N56 125.020 2.12 +5Z1 C55 C47 C48 119.658 2.74 +5Z1 C55 C47 C46 120.248 3.00 +5Z1 C48 C47 C46 120.094 3.00 +5Z1 C49 C48 C47 121.284 1.50 +5Z1 C49 C48 H41 119.188 1.50 +5Z1 C47 C48 H41 119.528 1.50 +5Z1 C51 C49 C50 119.572 1.50 +5Z1 C51 C49 C48 118.901 1.50 +5Z1 C50 C49 C48 121.526 2.01 5Z1 C49 C50 H42 109.466 1.50 5Z1 C49 C50 H43 109.466 1.50 5Z1 C49 C50 H44 109.466 1.50 -5Z1 H42 C50 H43 109.348 1.50 -5Z1 H42 C50 H44 109.348 1.50 -5Z1 H43 C50 H44 109.348 1.50 -5Z1 O52 C51 N53 118.428 1.50 -5Z1 O52 C51 C49 124.347 1.50 -5Z1 N53 C51 C49 117.225 1.50 -5Z1 C54 N53 C51 117.784 1.50 -5Z1 C54 N53 C55 120.183 1.50 -5Z1 C51 N53 C55 122.033 1.50 -5Z1 N53 C54 H45 109.456 1.50 -5Z1 N53 C54 H46 109.456 1.50 -5Z1 N53 C54 H47 109.456 1.50 -5Z1 H45 C54 H46 109.436 1.85 -5Z1 H45 C54 H47 109.436 1.85 -5Z1 H46 C54 H47 109.436 1.85 -5Z1 N53 C55 C47 120.824 3.00 -5Z1 N53 C55 H48 119.072 1.50 -5Z1 C47 C55 H48 120.104 1.50 -5Z1 C46 N56 C64 106.123 1.50 -5Z1 C46 N56 C57 127.671 1.81 -5Z1 C64 N56 C57 124.975 2.43 -5Z1 N56 C57 C58 112.573 1.57 -5Z1 N56 C57 H49 108.790 1.50 -5Z1 N56 C57 H50 108.790 1.50 -5Z1 C58 C57 H49 108.636 1.50 -5Z1 C58 C57 H50 108.636 1.50 -5Z1 H49 C57 H50 107.909 1.50 -5Z1 C57 C58 C59 111.634 1.50 -5Z1 C57 C58 C63 111.634 1.50 -5Z1 C57 C58 H51 107.349 1.50 -5Z1 C59 C58 C63 109.460 1.50 -5Z1 C59 C58 H51 107.583 1.50 -5Z1 C63 C58 H51 107.583 1.50 -5Z1 C58 C59 C60 111.124 1.57 -5Z1 C58 C59 H52 109.162 1.50 -5Z1 C58 C59 H53 109.162 1.50 -5Z1 C60 C59 H52 109.561 1.50 -5Z1 C60 C59 H53 109.561 1.50 -5Z1 H52 C59 H53 108.101 1.50 -5Z1 C59 C60 O61 111.557 1.50 -5Z1 C59 C60 H54 109.282 1.50 -5Z1 C59 C60 H55 109.282 1.50 -5Z1 O61 C60 H54 109.025 1.50 -5Z1 O61 C60 H55 109.025 1.50 -5Z1 H54 C60 H55 108.090 1.50 -5Z1 C60 O61 C62 110.807 1.50 -5Z1 C63 C62 O61 111.557 1.50 -5Z1 C63 C62 H56 109.282 1.50 -5Z1 C63 C62 H57 109.282 1.50 -5Z1 O61 C62 H56 109.025 1.50 -5Z1 O61 C62 H57 109.025 1.50 -5Z1 H56 C62 H57 108.090 1.50 -5Z1 C58 C63 C62 111.124 1.57 -5Z1 C58 C63 H58 109.162 1.50 -5Z1 C58 C63 H59 109.162 1.50 -5Z1 C62 C63 H58 109.561 1.50 -5Z1 C62 C63 H59 109.561 1.50 -5Z1 H58 C63 H59 108.101 1.50 -5Z1 C44 C64 N56 105.915 1.50 -5Z1 C44 C64 C65 122.914 1.50 -5Z1 N56 C64 C65 131.172 1.50 -5Z1 C64 C65 C41 116.696 1.50 -5Z1 C64 C65 H60 122.211 1.50 -5Z1 C41 C65 H60 121.092 1.50 +5Z1 H42 C50 H43 109.334 1.91 +5Z1 H42 C50 H44 109.334 1.91 +5Z1 H43 C50 H44 109.334 1.91 +5Z1 O52 C51 N53 118.544 1.76 +5Z1 O52 C51 C49 124.184 1.50 +5Z1 N53 C51 C49 117.272 1.50 +5Z1 C54 N53 C51 117.660 1.55 +5Z1 C54 N53 C55 120.099 1.50 +5Z1 C51 N53 C55 122.242 1.50 +5Z1 N53 C54 H45 109.458 1.50 +5Z1 N53 C54 H46 109.458 1.50 +5Z1 N53 C54 H47 109.458 1.50 +5Z1 H45 C54 H46 109.413 3.00 +5Z1 H45 C54 H47 109.413 3.00 +5Z1 H46 C54 H47 109.413 3.00 +5Z1 N53 C55 C47 120.642 3.00 +5Z1 N53 C55 H48 119.077 1.53 +5Z1 C47 C55 H48 120.282 1.50 +5Z1 C46 N56 C64 106.831 1.50 +5Z1 C46 N56 C57 128.395 3.00 +5Z1 C64 N56 C57 124.773 3.00 +5Z1 N56 C57 C58 112.496 2.47 +5Z1 N56 C57 H49 109.207 1.50 +5Z1 N56 C57 H50 109.207 1.50 +5Z1 C58 C57 H49 109.060 1.50 +5Z1 C58 C57 H50 109.060 1.50 +5Z1 H49 C57 H50 107.848 1.50 +5Z1 C57 C58 C59 110.967 1.84 +5Z1 C57 C58 C63 110.967 1.84 +5Z1 C57 C58 H51 108.101 1.50 +5Z1 C59 C58 C63 109.566 1.50 +5Z1 C59 C58 H51 107.539 2.72 +5Z1 C63 C58 H51 107.539 2.72 +5Z1 C58 C59 C60 109.541 2.06 +5Z1 C58 C59 H52 109.154 1.50 +5Z1 C58 C59 H53 109.154 1.50 +5Z1 C60 C59 H52 109.601 2.36 +5Z1 C60 C59 H53 109.601 2.36 +5Z1 H52 C59 H53 108.286 1.50 +5Z1 C59 C60 O61 111.916 1.50 +5Z1 C59 C60 H54 109.287 1.50 +5Z1 C59 C60 H55 109.287 1.50 +5Z1 O61 C60 H54 109.151 1.50 +5Z1 O61 C60 H55 109.151 1.50 +5Z1 H54 C60 H55 108.107 1.50 +5Z1 C60 O61 C62 110.721 3.00 +5Z1 C63 C62 O61 111.916 1.50 +5Z1 C63 C62 H56 109.287 1.50 +5Z1 C63 C62 H57 109.287 1.50 +5Z1 O61 C62 H56 109.151 1.50 +5Z1 O61 C62 H57 109.151 1.50 +5Z1 H56 C62 H57 108.107 1.50 +5Z1 C58 C63 C62 109.541 2.06 +5Z1 C58 C63 H58 109.154 1.50 +5Z1 C58 C63 H59 109.154 1.50 +5Z1 C62 C63 H58 109.601 2.36 +5Z1 C62 C63 H59 109.601 2.36 +5Z1 H58 C63 H59 108.286 1.50 +5Z1 C44 C64 N56 106.228 1.50 +5Z1 C44 C64 C65 122.495 1.50 +5Z1 N56 C64 C65 131.277 2.15 +5Z1 C64 C65 C41 116.224 1.50 +5Z1 C64 C65 H60 122.387 1.50 +5Z1 C41 C65 H60 121.388 1.50 loop_ _chem_comp_tor.comp_id @@ -534,72 +665,70 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5Z1 sp3_sp3_43 O08 C09 C10 N11 180.000 10.0 3 -5Z1 sp2_sp3_20 C12 N11 C10 C09 120.000 10.0 6 -5Z1 sp3_sp3_73 C03 C04 O05 C06 180.000 10.0 3 -5Z1 sp3_sp3_88 C07 C06 O05 C04 180.000 10.0 3 -5Z1 sp3_sp3_79 O05 C06 C07 O08 180.000 10.0 3 -5Z1 sp3_sp3_76 C06 C07 O08 C09 180.000 10.0 3 -5Z1 sp3_sp3_52 C10 C09 O08 C07 180.000 10.0 3 -5Z1 sp2_sp3_38 C10 N11 C12 C13 120.000 10.0 6 -5Z1 sp2_sp2_11 O26 C25 N11 C10 0.000 5.0 2 -5Z1 sp2_sp3_50 C13 N15 C16 C17 120.000 10.0 6 -5Z1 sp2_sp3_44 O14 C13 C12 N11 120.000 10.0 6 -5Z1 sp2_sp2_13 C12 C13 N15 C16 180.000 5.0 2 -5Z1 sp3_sp3_103 C20 C19 O18 C17 180.000 10.0 3 -5Z1 sp2_sp2_17 N11 C25 C27 C28 180.000 5.0 2 -5Z1 const_19 C25 C27 C32 C31 180.000 10.0 2 -5Z1 const_sp2_sp2_6 C28 C29 C30 C33 180.000 5.0 2 -5Z1 const_11 C33 C30 C31 C32 180.000 10.0 2 -5Z1 sp2_sp2_22 C29 C30 C33 O34 0.000 5.0 2 -5Z1 sp3_sp3_115 N15 C16 C17 O18 180.000 10.0 3 -5Z1 sp3_sp3_106 C16 C17 O18 C19 180.000 10.0 3 -5Z1 const_13 C30 C31 C32 C27 0.000 10.0 2 -5Z1 sp2_sp2_27 O34 C33 C35 C40 0.000 5.0 2 -5Z1 const_107 C33 C35 C36 C37 180.000 10.0 2 -5Z1 const_23 C33 C35 C40 C39 180.000 10.0 2 -5Z1 const_37 C35 C36 C37 C38 0.000 10.0 2 -5Z1 const_33 C36 C37 C38 C39 0.000 10.0 2 -5Z1 const_29 C37 C38 C39 C40 0.000 10.0 2 -5Z1 const_25 C38 C39 C40 C35 0.000 10.0 2 -5Z1 sp3_sp3_91 O18 C19 C20 O21 180.000 10.0 3 -5Z1 sp3_sp3_100 C19 C20 O21 C22 180.000 10.0 3 -5Z1 const_43 N02 C41 C42 C43 180.000 10.0 2 -5Z1 const_99 N02 C41 C65 C64 180.000 10.0 2 -5Z1 const_45 C41 C42 C43 C44 0.000 10.0 2 -5Z1 const_50 C42 C43 C44 N45 180.000 10.0 2 -5Z1 const_62 C43 C44 N45 C46 180.000 10.0 2 -5Z1 const_53 N45 C44 C64 N56 0.000 10.0 2 -5Z1 const_64 C47 C46 N45 C44 180.000 10.0 2 -5Z1 sp2_sp2_3 N45 C46 C47 C55 0.000 5.0 2 -5Z1 const_66 N45 C46 N56 C57 180.000 10.0 2 -5Z1 const_93 C55 C47 C48 C49 0.000 10.0 2 -5Z1 const_73 C48 C47 C55 N53 0.000 10.0 2 -5Z1 const_90 C47 C48 C49 C50 180.000 10.0 2 -5Z1 sp2_sp3_7 C51 C49 C50 H42 150.000 10.0 6 -5Z1 const_88 C50 C49 C51 O52 0.000 10.0 2 -5Z1 sp3_sp3_109 C23 C22 O21 C20 180.000 10.0 3 -5Z1 sp3_sp3_112 C24 C23 C22 O21 180.000 10.0 3 -5Z1 const_84 O52 C51 N53 C54 0.000 10.0 2 -5Z1 sp2_sp3_1 C51 N53 C54 H45 150.000 10.0 6 -5Z1 const_78 C47 C55 N53 C54 180.000 10.0 2 -5Z1 sp2_sp3_14 C46 N56 C57 C58 -90.000 10.0 6 -5Z1 const_70 C44 C64 N56 C57 180.000 10.0 2 -5Z1 sp3_sp3_35 N56 C57 C58 C59 -60.000 10.0 3 -5Z1 sp3_sp3_7 C57 C58 C59 C60 180.000 10.0 3 -5Z1 sp3_sp3_67 C57 C58 C63 C62 60.000 10.0 3 -5Z1 sp3_sp3_10 C58 C59 C60 O61 -60.000 10.0 3 -5Z1 sp3_sp3_19 C59 C60 O61 C62 60.000 10.0 3 -5Z1 other_tor_1 C22 C23 C24 H9 180.000 10.0 1 -5Z1 sp3_sp3_22 C63 C62 O61 C60 -60.000 10.0 3 -5Z1 sp3_sp3_25 O61 C62 C63 C58 60.000 10.0 3 -5Z1 const_57 C44 C64 C65 C41 0.000 10.0 2 -5Z1 const_103 C25 C27 C28 C29 180.000 10.0 2 -5Z1 const_sp2_sp2_1 C27 C28 C29 C30 0.000 5.0 2 -5Z1 sp2_sp3_34 C03 N02 C01 H11 180.000 10.0 6 -5Z1 sp2_sp2_5 C42 C41 N02 C03 180.000 5.0 2 -5Z1 sp2_sp3_29 C01 N02 C03 C04 -60.000 10.0 6 -5Z1 sp3_sp3_55 N02 C03 C04 O05 180.000 10.0 3 +5Z1 sp3_sp3_1 O08 C09 C10 N11 180.000 10.0 3 +5Z1 sp2_sp3_1 C12 N11 C10 C09 120.000 20.0 6 +5Z1 sp3_sp3_2 C03 C04 O05 C06 180.000 10.0 3 +5Z1 sp3_sp3_3 C07 C06 O05 C04 180.000 10.0 3 +5Z1 sp3_sp3_4 O05 C06 C07 O08 180.000 10.0 3 +5Z1 sp3_sp3_5 C06 C07 O08 C09 180.000 10.0 3 +5Z1 sp3_sp3_6 C10 C09 O08 C07 180.000 10.0 3 +5Z1 sp2_sp3_2 C10 N11 C12 C13 120.000 20.0 6 +5Z1 sp2_sp2_1 O26 C25 N11 C10 0.000 5.0 2 +5Z1 sp2_sp3_3 C13 N15 C16 C17 120.000 20.0 6 +5Z1 sp2_sp3_4 O14 C13 C12 N11 120.000 20.0 6 +5Z1 sp2_sp2_2 C12 C13 N15 C16 180.000 5.0 2 +5Z1 sp3_sp3_7 C20 C19 O18 C17 180.000 10.0 3 +5Z1 sp2_sp2_3 N11 C25 C27 C28 180.000 5.0 2 +5Z1 const_0 C25 C27 C32 C31 180.000 0.0 1 +5Z1 const_1 C28 C29 C30 C33 180.000 0.0 1 +5Z1 const_2 C33 C30 C31 C32 180.000 0.0 1 +5Z1 sp2_sp2_4 C29 C30 C33 O34 0.000 5.0 2 +5Z1 sp3_sp3_8 N15 C16 C17 O18 180.000 10.0 3 +5Z1 sp3_sp3_9 C16 C17 O18 C19 180.000 10.0 3 +5Z1 const_3 C30 C31 C32 C27 0.000 0.0 1 +5Z1 sp2_sp2_5 O34 C33 C35 C40 0.000 5.0 2 +5Z1 const_4 C33 C35 C36 C37 180.000 0.0 1 +5Z1 const_5 C33 C35 C40 C39 180.000 0.0 1 +5Z1 const_6 C35 C36 C37 C38 0.000 0.0 1 +5Z1 const_7 C36 C37 C38 C39 0.000 0.0 1 +5Z1 const_8 C37 C38 C39 C40 0.000 0.0 1 +5Z1 const_9 C38 C39 C40 C35 0.000 0.0 1 +5Z1 sp3_sp3_10 O18 C19 C20 O21 180.000 10.0 3 +5Z1 sp3_sp3_11 C19 C20 O21 C22 180.000 10.0 3 +5Z1 const_10 N02 C41 C42 C43 180.000 0.0 1 +5Z1 const_11 N02 C41 C65 C64 180.000 0.0 1 +5Z1 const_12 C41 C42 C43 C44 0.000 0.0 1 +5Z1 const_13 C42 C43 C44 N45 180.000 0.0 1 +5Z1 const_14 C43 C44 N45 C46 180.000 0.0 1 +5Z1 const_15 N45 C44 C64 N56 0.000 0.0 1 +5Z1 const_16 C47 C46 N45 C44 180.000 0.0 1 +5Z1 sp2_sp2_6 N45 C46 C47 C55 0.000 5.0 2 +5Z1 const_17 N45 C46 N56 C57 180.000 0.0 1 +5Z1 const_18 C55 C47 C48 C49 0.000 0.0 1 +5Z1 const_19 C48 C47 C55 N53 0.000 0.0 1 +5Z1 const_20 C47 C48 C49 C50 180.000 0.0 1 +5Z1 sp2_sp3_5 C51 C49 C50 H42 150.000 20.0 6 +5Z1 const_21 C50 C49 C51 O52 0.000 0.0 1 +5Z1 sp3_sp3_12 C23 C22 O21 C20 180.000 10.0 3 +5Z1 const_22 O52 C51 N53 C54 0.000 0.0 1 +5Z1 sp2_sp3_6 C51 N53 C54 H45 150.000 20.0 6 +5Z1 const_23 C47 C55 N53 C54 180.000 0.0 1 +5Z1 sp2_sp3_7 C46 N56 C57 C58 -90.000 20.0 6 +5Z1 const_24 C44 C64 N56 C57 180.000 0.0 1 +5Z1 sp3_sp3_13 N56 C57 C58 C59 -60.000 10.0 3 +5Z1 sp3_sp3_14 C57 C58 C59 C60 180.000 10.0 3 +5Z1 sp3_sp3_15 C57 C58 C63 C62 60.000 10.0 3 +5Z1 sp3_sp3_16 C58 C59 C60 O61 -60.000 10.0 3 +5Z1 sp3_sp3_17 C59 C60 O61 C62 60.000 10.0 3 +5Z1 sp3_sp3_18 C63 C62 O61 C60 -60.000 10.0 3 +5Z1 sp3_sp3_19 O61 C62 C63 C58 60.000 10.0 3 +5Z1 const_25 C44 C64 C65 C41 0.000 0.0 1 +5Z1 const_26 C25 C27 C28 C29 180.000 0.0 1 +5Z1 const_27 C27 C28 C29 C30 0.000 0.0 1 +5Z1 sp2_sp3_8 C03 N02 C01 H11 180.000 20.0 6 +5Z1 sp2_sp2_7 C42 C41 N02 C03 180.000 5.0 2 +5Z1 sp2_sp3_9 C01 N02 C03 C04 -60.000 20.0 6 +5Z1 sp3_sp3_20 N02 C03 C04 O05 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -616,77 +745,128 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -5Z1 plan-1 C41 0.020 -5Z1 plan-1 C42 0.020 -5Z1 plan-1 C43 0.020 -5Z1 plan-1 C44 0.020 -5Z1 plan-1 C46 0.020 -5Z1 plan-1 C47 0.020 -5Z1 plan-1 C57 0.020 -5Z1 plan-1 C64 0.020 -5Z1 plan-1 C65 0.020 -5Z1 plan-1 H39 0.020 -5Z1 plan-1 H40 0.020 -5Z1 plan-1 H60 0.020 -5Z1 plan-1 N02 0.020 -5Z1 plan-1 N45 0.020 -5Z1 plan-1 N56 0.020 -5Z1 plan-2 C25 0.020 -5Z1 plan-2 C27 0.020 -5Z1 plan-2 C28 0.020 -5Z1 plan-2 C29 0.020 -5Z1 plan-2 C30 0.020 -5Z1 plan-2 C31 0.020 -5Z1 plan-2 C32 0.020 -5Z1 plan-2 C33 0.020 -5Z1 plan-2 H10 0.020 -5Z1 plan-2 H31 0.020 -5Z1 plan-2 H32 0.020 -5Z1 plan-2 H33 0.020 -5Z1 plan-3 C33 0.020 -5Z1 plan-3 C35 0.020 -5Z1 plan-3 C36 0.020 -5Z1 plan-3 C37 0.020 -5Z1 plan-3 C38 0.020 -5Z1 plan-3 C39 0.020 -5Z1 plan-3 C40 0.020 -5Z1 plan-3 H34 0.020 -5Z1 plan-3 H35 0.020 -5Z1 plan-3 H36 0.020 -5Z1 plan-3 H37 0.020 -5Z1 plan-3 H38 0.020 -5Z1 plan-4 C46 0.020 -5Z1 plan-4 C47 0.020 -5Z1 plan-4 C48 0.020 -5Z1 plan-4 C49 0.020 -5Z1 plan-4 C50 0.020 -5Z1 plan-4 C51 0.020 -5Z1 plan-4 C54 0.020 -5Z1 plan-4 C55 0.020 -5Z1 plan-4 H41 0.020 -5Z1 plan-4 H48 0.020 -5Z1 plan-4 N53 0.020 -5Z1 plan-4 O52 0.020 -5Z1 plan-5 C12 0.020 -5Z1 plan-5 C13 0.020 -5Z1 plan-5 N15 0.020 -5Z1 plan-5 O14 0.020 -5Z1 plan-6 C01 0.020 -5Z1 plan-6 C03 0.020 -5Z1 plan-6 C41 0.020 -5Z1 plan-6 N02 0.020 -5Z1 plan-7 C13 0.020 -5Z1 plan-7 C16 0.020 -5Z1 plan-7 H26 0.020 -5Z1 plan-7 N15 0.020 -5Z1 plan-8 C25 0.020 -5Z1 plan-8 C27 0.020 -5Z1 plan-8 N11 0.020 -5Z1 plan-8 O26 0.020 -5Z1 plan-9 C30 0.020 -5Z1 plan-9 C33 0.020 -5Z1 plan-9 C35 0.020 -5Z1 plan-9 O34 0.020 +5Z1 plan-1 C25 0.020 +5Z1 plan-1 C27 0.020 +5Z1 plan-1 C28 0.020 +5Z1 plan-1 C29 0.020 +5Z1 plan-1 C30 0.020 +5Z1 plan-1 C31 0.020 +5Z1 plan-1 C32 0.020 +5Z1 plan-1 C33 0.020 +5Z1 plan-1 H10 0.020 +5Z1 plan-1 H31 0.020 +5Z1 plan-1 H32 0.020 +5Z1 plan-1 H33 0.020 +5Z1 plan-2 C33 0.020 +5Z1 plan-2 C35 0.020 +5Z1 plan-2 C36 0.020 +5Z1 plan-2 C37 0.020 +5Z1 plan-2 C38 0.020 +5Z1 plan-2 C39 0.020 +5Z1 plan-2 C40 0.020 +5Z1 plan-2 H34 0.020 +5Z1 plan-2 H35 0.020 +5Z1 plan-2 H36 0.020 +5Z1 plan-2 H37 0.020 +5Z1 plan-2 H38 0.020 +5Z1 plan-3 C41 0.020 +5Z1 plan-3 C42 0.020 +5Z1 plan-3 C43 0.020 +5Z1 plan-3 C44 0.020 +5Z1 plan-3 C64 0.020 +5Z1 plan-3 C65 0.020 +5Z1 plan-3 H39 0.020 +5Z1 plan-3 H40 0.020 +5Z1 plan-3 H60 0.020 +5Z1 plan-3 N02 0.020 +5Z1 plan-3 N45 0.020 +5Z1 plan-3 N56 0.020 +5Z1 plan-4 C43 0.020 +5Z1 plan-4 C44 0.020 +5Z1 plan-4 C46 0.020 +5Z1 plan-4 C47 0.020 +5Z1 plan-4 C57 0.020 +5Z1 plan-4 C64 0.020 +5Z1 plan-4 C65 0.020 +5Z1 plan-4 N45 0.020 +5Z1 plan-4 N56 0.020 +5Z1 plan-5 C46 0.020 +5Z1 plan-5 C47 0.020 +5Z1 plan-5 C48 0.020 +5Z1 plan-5 C49 0.020 +5Z1 plan-5 C50 0.020 +5Z1 plan-5 C51 0.020 +5Z1 plan-5 C54 0.020 +5Z1 plan-5 C55 0.020 +5Z1 plan-5 H41 0.020 +5Z1 plan-5 H48 0.020 +5Z1 plan-5 N53 0.020 +5Z1 plan-5 O52 0.020 +5Z1 plan-6 C12 0.020 +5Z1 plan-6 C13 0.020 +5Z1 plan-6 N15 0.020 +5Z1 plan-6 O14 0.020 +5Z1 plan-7 C01 0.020 +5Z1 plan-7 C03 0.020 +5Z1 plan-7 C41 0.020 +5Z1 plan-7 N02 0.020 +5Z1 plan-8 C10 0.020 +5Z1 plan-8 C12 0.020 +5Z1 plan-8 C25 0.020 +5Z1 plan-8 N11 0.020 +5Z1 plan-9 C13 0.020 +5Z1 plan-9 C16 0.020 +5Z1 plan-9 H26 0.020 +5Z1 plan-9 N15 0.020 +5Z1 plan-10 C25 0.020 +5Z1 plan-10 C27 0.020 +5Z1 plan-10 N11 0.020 +5Z1 plan-10 O26 0.020 +5Z1 plan-11 C30 0.020 +5Z1 plan-11 C33 0.020 +5Z1 plan-11 C35 0.020 +5Z1 plan-11 O34 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5Z1 ring-1 C28 YES +5Z1 ring-1 C27 YES +5Z1 ring-1 C29 YES +5Z1 ring-1 C30 YES +5Z1 ring-1 C31 YES +5Z1 ring-1 C32 YES +5Z1 ring-2 C35 YES +5Z1 ring-2 C36 YES +5Z1 ring-2 C37 YES +5Z1 ring-2 C38 YES +5Z1 ring-2 C39 YES +5Z1 ring-2 C40 YES +5Z1 ring-3 C41 YES +5Z1 ring-3 C42 YES +5Z1 ring-3 C43 YES +5Z1 ring-3 C44 YES +5Z1 ring-3 C64 YES +5Z1 ring-3 C65 YES +5Z1 ring-4 C44 YES +5Z1 ring-4 N45 YES +5Z1 ring-4 C46 YES +5Z1 ring-4 N56 YES +5Z1 ring-4 C64 YES +5Z1 ring-5 C47 YES +5Z1 ring-5 C48 YES +5Z1 ring-5 C49 YES +5Z1 ring-5 C51 YES +5Z1 ring-5 N53 YES +5Z1 ring-5 C55 YES +5Z1 ring-6 C58 NO +5Z1 ring-6 C59 NO +5Z1 ring-6 C60 NO +5Z1 ring-6 O61 NO +5Z1 ring-6 C62 NO +5Z1 ring-6 C63 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -694,19 +874,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -5Z1 InChI InChI 1.03 InChI=1S/C50H60N6O9/c1-5-22-61-28-29-63-25-19-51-46(57)36-55(50(60)41-13-11-40(12-14-41)47(58)39-9-7-6-8-10-39)21-27-65-31-30-64-26-20-53(3)43-15-16-44-45(33-43)56(34-38-17-23-62-24-18-38)48(52-44)42-32-37(2)49(59)54(4)35-42/h1,6-16,32-33,35,38H,17-31,34,36H2,2-4H3,(H,51,57) -5Z1 InChIKey InChI 1.03 JUCSCFNPFQLCMK-UHFFFAOYSA-N -5Z1 SMILES_CANONICAL CACTVS 3.385 CN(CCOCCOCCN(CC(=O)NCCOCCOCC#C)C(=O)c1ccc(cc1)C(=O)c2ccccc2)c3ccc4nc(n(CC5CCOCC5)c4c3)C6=CN(C)C(=O)C(=C6)C -5Z1 SMILES CACTVS 3.385 CN(CCOCCOCCN(CC(=O)NCCOCCOCC#C)C(=O)c1ccc(cc1)C(=O)c2ccccc2)c3ccc4nc(n(CC5CCOCC5)c4c3)C6=CN(C)C(=O)C(=C6)C -5Z1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC1=CC(=CN(C1=O)C)c2nc3ccc(cc3n2CC4CCOCC4)N(C)CCOCCOCCN(CC(=O)NCCOCCOCC#C)C(=O)c5ccc(cc5)C(=O)c6ccccc6 -5Z1 SMILES "OpenEye OEToolkits" 2.0.7 CC1=CC(=CN(C1=O)C)c2nc3ccc(cc3n2CC4CCOCC4)N(C)CCOCCOCCN(CC(=O)NCCOCCOCC#C)C(=O)c5ccc(cc5)C(=O)c6ccccc6 +5Z1 InChI InChI 1.03 "InChI=1S/C50H60N6O9/c1-5-22-61-28-29-63-25-19-51-46(57)36-55(50(60)41-13-11-40(12-14-41)47(58)39-9-7-6-8-10-39)21-27-65-31-30-64-26-20-53(3)43-15-16-44-45(33-43)56(34-38-17-23-62-24-18-38)48(52-44)42-32-37(2)49(59)54(4)35-42/h1,6-16,32-33,35,38H,17-31,34,36H2,2-4H3,(H,51,57)" +5Z1 InChIKey InChI 1.03 JUCSCFNPFQLCMK-UHFFFAOYSA-N +5Z1 SMILES_CANONICAL CACTVS 3.385 "CN(CCOCCOCCN(CC(=O)NCCOCCOCC#C)C(=O)c1ccc(cc1)C(=O)c2ccccc2)c3ccc4nc(n(CC5CCOCC5)c4c3)C6=CN(C)C(=O)C(=C6)C" +5Z1 SMILES CACTVS 3.385 "CN(CCOCCOCCN(CC(=O)NCCOCCOCC#C)C(=O)c1ccc(cc1)C(=O)c2ccccc2)c3ccc4nc(n(CC5CCOCC5)c4c3)C6=CN(C)C(=O)C(=C6)C" +5Z1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=CC(=CN(C1=O)C)c2nc3ccc(cc3n2CC4CCOCC4)N(C)CCOCCOCCN(CC(=O)NCCOCCOCC#C)C(=O)c5ccc(cc5)C(=O)c6ccccc6" +5Z1 SMILES "OpenEye OEToolkits" 2.0.7 "CC1=CC(=CN(C1=O)C)c2nc3ccc(cc3n2CC4CCOCC4)N(C)CCOCCOCCN(CC(=O)NCCOCCOCC#C)C(=O)c5ccc(cc5)C(=O)c6ccccc6" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5Z1 acedrg 243 "dictionary generator" -5Z1 acedrg_database 11 "data source" -5Z1 rdkit 2017.03.2 "Chemoinformatics tool" -5Z1 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5Z1 acedrg 326 "dictionary generator" +5Z1 acedrg_database 12 "data source" +5Z1 rdkit 2023.03.3 "Chemoinformatics tool" +5Z1 servalcat 0.4.120 'optimization tool' diff --git a/6/603.cif b/6/603.cif index 62f16fb1c..674a6f58b 100644 --- a/6/603.cif +++ b/6/603.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,156 +7,225 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -603 603 ~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-tris(oxidanyl)oxan-3-yl]-3-phenyl-benzamide NON-POLYMER 62 37 . -# +603 603 "~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-tris(oxidanyl)oxan-3-yl]-3-phenyl-benzamide" NON-POLYMER 62 37 . + data_comp_603 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -603 C1 C CSP 0 81.868 -27.192 -38.632 -603 C2 C CR16 0 75.116 -19.470 -47.979 -603 C3 C CR16 0 75.548 -18.763 -46.875 -603 C4 C CR16 0 75.684 -20.693 -48.275 -603 C5 C CR16 0 80.308 -20.813 -44.293 -603 C6 C CR16 0 79.658 -27.323 -37.568 -603 C7 C CR16 0 80.269 -28.963 -39.217 -603 C8 C CR16 0 76.549 -19.279 -46.062 -603 C9 C CR16 0 76.686 -21.212 -47.465 -603 C10 C CR16 0 79.310 -20.295 -45.103 -603 C11 C CR16 0 80.225 -22.119 -43.838 -603 C12 C CR16 0 78.428 -27.938 -37.414 -603 C13 C CR16 0 79.039 -29.577 -39.061 -603 C14 C CR16 0 78.141 -22.386 -45.005 -603 C15 C CR6 0 80.587 -27.832 -38.471 -603 C16 C CR6 0 77.137 -20.514 -46.344 -603 C17 C CR6 0 78.208 -21.068 -45.476 -603 C18 C CR6 0 79.138 -22.919 -44.190 -603 C19 C CR6 0 78.124 -29.065 -38.158 -603 C20 C C 0 79.034 -24.331 -43.708 -603 C21 C CH1 0 77.706 -25.955 -42.356 -603 C22 C CH1 0 76.724 -26.731 -43.232 -603 C23 C CH1 0 76.420 -28.094 -42.622 -603 C24 C CH1 0 75.941 -27.950 -41.173 -603 C25 C CH1 0 77.183 -25.878 -40.919 -603 C26 C CH2 0 75.789 -29.283 -40.475 -603 N27 N NSP 0 82.867 -26.640 -38.774 -603 N28 N NH1 0 77.978 -24.627 -42.908 -603 N29 N NT1 0 75.542 -29.165 -39.028 -603 O30 O O 0 79.874 -25.165 -44.047 -603 O31 O O 0 76.686 -31.219 -38.340 -603 O32 O O 0 76.052 -29.523 -36.663 -603 O33 O O2 0 76.890 -27.173 -40.409 -603 O34 O OH1 0 77.260 -26.874 -44.540 -603 O35 O OH1 0 75.405 -28.739 -43.390 -603 O36 O OH1 0 76.052 -25.063 -40.873 -603 S37 S S3 0 76.553 -29.844 -37.964 -603 H1 H H 0 74.435 -19.118 -48.531 -603 H2 H H 0 75.162 -17.927 -46.670 -603 H3 H H 0 75.391 -21.178 -49.029 -603 H4 H H 0 81.046 -20.276 -44.051 -603 H5 H H 0 79.861 -26.559 -37.059 -603 H6 H H 0 80.888 -29.316 -39.830 -603 H7 H H 0 76.838 -18.788 -45.308 -603 H8 H H 0 77.069 -22.050 -47.675 -603 H9 H H 0 79.375 -19.403 -45.408 -603 H10 H H 0 80.905 -22.467 -43.288 -603 H11 H H 0 77.800 -27.589 -36.801 -603 H12 H H 0 78.826 -30.344 -39.570 -603 H13 H H 0 77.404 -22.922 -45.248 -603 H14 H H 0 78.549 -26.467 -42.331 -603 H15 H H 0 75.881 -26.212 -43.287 -603 H16 H H 0 77.240 -28.651 -42.642 -603 H17 H H 0 75.066 -27.488 -41.170 -603 H18 H H 0 77.882 -25.470 -40.357 -603 H19 H H 0 76.603 -29.807 -40.624 -603 H20 H H 0 75.042 -29.767 -40.885 -603 H21 H H 0 77.418 -23.993 -42.703 -603 H22 H H 0 75.301 -28.385 -38.765 -603 H23 H H 0 76.625 -27.045 -45.065 -603 H24 H H 0 74.697 -28.283 -43.388 -603 H25 H H 0 75.812 -24.968 -40.067 +603 C1 C1 C CSP 0 81.814 -26.853 -39.670 +603 C2 C2 C CR16 0 75.581 -19.707 -48.251 +603 C3 C3 C CR16 0 76.640 -18.921 -47.888 +603 C4 C4 C CR16 0 75.398 -20.914 -47.635 +603 C5 C5 C CR16 0 80.344 -20.730 -43.809 +603 C6 C6 C CR16 0 79.843 -27.079 -38.233 +603 C7 C7 C CR16 0 80.317 -28.785 -39.864 +603 C8 C8 C CR16 0 77.524 -19.340 -46.906 +603 C9 C9 C CR16 0 76.275 -21.340 -46.650 +603 C10 C10 C CR16 0 79.468 -20.289 -44.785 +603 C11 C11 C CR16 0 80.139 -21.937 -43.174 +603 C12 C12 C CR16 0 78.720 -27.776 -37.830 +603 C13 C13 C CR16 0 79.198 -29.487 -39.457 +603 C14 C14 C CR16 0 78.171 -22.250 -44.489 +603 C15 C15 C CR6 0 80.645 -27.581 -39.251 +603 C16 C16 C CR6 0 77.373 -20.568 -46.247 +603 C17 C17 C CR6 0 78.347 -21.038 -45.164 +603 C18 C18 C CR6 0 79.036 -22.727 -43.498 +603 C19 C19 C CR6 0 78.394 -28.980 -38.443 +603 C20 C20 C C 0 78.855 -24.045 -42.762 +603 C21 C21 C CH1 0 77.391 -26.089 -42.416 +603 C22 C22 C CH1 0 76.252 -26.787 -43.184 +603 C23 C23 C CH1 0 75.804 -28.101 -42.536 +603 C24 C24 C CH1 0 75.674 -28.046 -41.003 +603 C25 C25 C CH1 0 77.031 -25.963 -40.925 +603 C26 C26 C CH2 0 75.731 -29.412 -40.332 +603 N27 N1 N NSP 0 82.741 -26.273 -40.003 +603 N28 N2 N NH1 0 77.719 -24.784 -43.006 +603 N29 N3 N N31 0 75.698 -29.443 -38.862 +603 O30 O1 O O 0 79.717 -24.429 -41.961 +603 O31 O2 O O 0 77.171 -31.267 -38.147 +603 O32 O3 O O 0 76.615 -29.428 -36.594 +603 O33 O4 O O2 0 76.724 -27.254 -40.402 +603 O34 O5 O OH1 0 76.664 -27.072 -44.519 +603 O35 O6 O OH1 0 74.550 -28.416 -43.144 +603 O36 O7 O OH1 0 75.981 -25.068 -40.706 +603 S37 S1 S S3 0 76.943 -29.869 -37.919 +603 H1 H1 H H 0 74.981 -19.419 -48.920 +603 H2 H2 H H 0 76.770 -18.088 -48.309 +603 H3 H3 H H 0 74.670 -21.461 -47.881 +603 H4 H4 H H 0 81.093 -20.201 -43.578 +603 H5 H5 H H 0 80.059 -26.262 -37.815 +603 H6 H6 H H 0 80.859 -29.132 -40.554 +603 H7 H7 H H 0 78.239 -18.773 -46.682 +603 H8 H8 H H 0 76.118 -22.177 -46.252 +603 H9 H9 H H 0 79.645 -19.465 -45.201 +603 H10 H10 H H 0 80.742 -22.216 -42.507 +603 H11 H11 H H 0 78.180 -27.435 -37.146 +603 H12 H12 H H 0 78.974 -30.295 -39.873 +603 H13 H13 H H 0 77.439 -22.780 -44.714 +603 H14 H14 H H 0 78.198 -26.662 -42.493 +603 H15 H15 H H 0 75.471 -26.173 -43.220 +603 H16 H16 H H 0 76.449 -28.815 -42.791 +603 H17 H17 H H 0 74.804 -27.633 -40.773 +603 H18 H18 H H 0 77.822 -25.623 -40.447 +603 H19 H19 H H 0 76.548 -29.875 -40.614 +603 H20 H20 H H 0 74.965 -29.942 -40.642 +603 H21 H21 H H 0 77.127 -24.483 -43.554 +603 H22 H22 H H 0 74.916 -29.554 -38.520 +603 H23 H23 H H 0 76.787 -26.368 -44.964 +603 H24 H24 H H 0 74.277 -29.189 -42.949 +603 H25 H25 H H 0 75.829 -25.014 -39.881 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +603 C1 C(C[6a]C[6a]2)(N) +603 C2 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +603 C3 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +603 C4 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +603 C5 C[6a](C[6a]C[6a]H)2(H){3|C<3>} +603 C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +603 C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +603 C8 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +603 C9 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +603 C10 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +603 C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +603 C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>} +603 C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>} +603 C14 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +603 C15 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +603 C16 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +603 C17 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|H<1>,4|C<3>} +603 C18 C[6a](C[6a]C[6a]H)2(CNO){1|H<1>,2|C<3>} +603 C19 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +603 C20 C(C[6a]C[6a]2)(NC[6]H)(O) +603 C21 C[6](C[6]C[6]HO)(C[6]O[6]HO)(NCH)(H){1|C<4>,1|H<1>,1|O<2>} +603 C22 C[6](C[6]C[6]HN)(C[6]C[6]HO)(OH)(H){1|C<4>,2|H<1>,2|O<2>} +603 C23 C[6](C[6]C[6]HO)(C[6]O[6]CH)(OH)(H){1|C<4>,1|H<1>,1|N<3>} +603 C24 C[6](C[6]C[6]HO)(O[6]C[6])(CHHN)(H){1|C<4>,2|H<1>,2|O<2>} +603 C25 C[6](C[6]C[6]HN)(O[6]C[6])(OH)(H){1|O<2>,2|C<4>,2|H<1>} +603 C26 C(C[6]C[6]O[6]H)(NHS)(H)2 +603 N27 N(CC[6a]) +603 N28 N(C[6]C[6]2H)(CC[6a]O)(H) +603 N29 N(SC[6a]OO)(CC[6]HH)(H) +603 O30 O(CC[6a]N) +603 O31 O(SC[6a]NO) +603 O32 O(SC[6a]NO) +603 O33 O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|N<3>,1|O<2>,2|H<1>} +603 O34 O(C[6]C[6]2H)(H) +603 O35 O(C[6]C[6]2H)(H) +603 O36 O(C[6]C[6]O[6]H)(H) +603 S37 S(C[6a]C[6a]2)(NCH)(O)2 +603 H1 H(C[6a]C[6a]2) +603 H2 H(C[6a]C[6a]2) +603 H3 H(C[6a]C[6a]2) +603 H4 H(C[6a]C[6a]2) +603 H5 H(C[6a]C[6a]2) +603 H6 H(C[6a]C[6a]2) +603 H7 H(C[6a]C[6a]2) +603 H8 H(C[6a]C[6a]2) +603 H9 H(C[6a]C[6a]2) +603 H10 H(C[6a]C[6a]2) +603 H11 H(C[6a]C[6a]2) +603 H12 H(C[6a]C[6a]2) +603 H13 H(C[6a]C[6a]2) +603 H14 H(C[6]C[6]2N) +603 H15 H(C[6]C[6]2O) +603 H16 H(C[6]C[6]2O) +603 H17 H(C[6]C[6]O[6]C) +603 H18 H(C[6]C[6]O[6]O) +603 H19 H(CC[6]HN) +603 H20 H(CC[6]HN) +603 H21 H(NC[6]C) +603 H22 H(NCS) +603 H23 H(OC[6]) +603 H24 H(OC[6]) +603 H25 H(OC[6]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -603 C2 C3 DOUBLE y 1.376 0.0124 1.376 0.0124 -603 C2 C4 SINGLE y 1.376 0.0124 1.376 0.0124 -603 C3 C8 SINGLE y 1.386 0.0100 1.386 0.0100 -603 C4 C9 DOUBLE y 1.386 0.0100 1.386 0.0100 -603 C8 C16 DOUBLE y 1.392 0.0100 1.392 0.0100 -603 C9 C16 SINGLE y 1.392 0.0100 1.392 0.0100 -603 C16 C17 SINGLE n 1.486 0.0100 1.486 0.0100 -603 C10 C17 SINGLE y 1.393 0.0100 1.393 0.0100 -603 C14 C17 DOUBLE y 1.392 0.0160 1.392 0.0160 -603 C5 C10 DOUBLE y 1.382 0.0100 1.382 0.0100 -603 C22 O34 SINGLE n 1.421 0.0106 1.421 0.0106 -603 C14 C18 SINGLE y 1.391 0.0100 1.391 0.0100 -603 C23 O35 SINGLE n 1.425 0.0100 1.425 0.0100 -603 C5 C11 SINGLE y 1.382 0.0100 1.382 0.0100 -603 C11 C18 DOUBLE y 1.392 0.0100 1.392 0.0100 -603 C18 C20 SINGLE n 1.495 0.0106 1.495 0.0106 -603 C22 C23 SINGLE n 1.523 0.0100 1.523 0.0100 -603 C21 C22 SINGLE n 1.526 0.0102 1.526 0.0102 -603 C23 C24 SINGLE n 1.524 0.0192 1.524 0.0192 -603 C1 N27 TRIPLE n 1.149 0.0200 1.149 0.0200 -603 C20 N28 SINGLE n 1.342 0.0182 1.342 0.0182 -603 C21 N28 SINGLE n 1.460 0.0100 1.460 0.0100 -603 C7 C13 DOUBLE y 1.380 0.0100 1.380 0.0100 -603 C7 C15 SINGLE y 1.390 0.0100 1.390 0.0100 -603 C20 O30 DOUBLE n 1.230 0.0114 1.230 0.0114 -603 C21 C25 SINGLE n 1.530 0.0100 1.530 0.0100 -603 C1 C15 SINGLE n 1.441 0.0112 1.441 0.0112 -603 C13 C19 SINGLE y 1.378 0.0100 1.378 0.0100 -603 C6 C15 DOUBLE y 1.390 0.0100 1.390 0.0100 -603 C24 C26 SINGLE n 1.510 0.0128 1.510 0.0128 -603 C26 N29 SINGLE n 1.469 0.0100 1.469 0.0100 -603 C24 O33 SINGLE n 1.441 0.0100 1.441 0.0100 -603 C25 O33 SINGLE n 1.419 0.0100 1.419 0.0100 -603 C25 O36 SINGLE n 1.394 0.0100 1.394 0.0100 -603 C19 S37 SINGLE n 1.762 0.0100 1.762 0.0100 -603 C12 C19 DOUBLE y 1.378 0.0100 1.378 0.0100 -603 O31 S37 DOUBLE n 1.431 0.0100 1.431 0.0100 -603 C6 C12 SINGLE y 1.380 0.0100 1.380 0.0100 -603 N29 S37 SINGLE n 1.616 0.0100 1.616 0.0100 -603 O32 S37 DOUBLE n 1.431 0.0100 1.431 0.0100 -603 C2 H1 SINGLE n 1.082 0.0130 0.944 0.0161 -603 C3 H2 SINGLE n 1.082 0.0130 0.943 0.0180 -603 C4 H3 SINGLE n 1.082 0.0130 0.943 0.0180 -603 C5 H4 SINGLE n 1.082 0.0130 0.944 0.0134 -603 C6 H5 SINGLE n 1.082 0.0130 0.940 0.0144 -603 C7 H6 SINGLE n 1.082 0.0130 0.940 0.0144 -603 C8 H7 SINGLE n 1.082 0.0130 0.945 0.0170 -603 C9 H8 SINGLE n 1.082 0.0130 0.945 0.0170 -603 C10 H9 SINGLE n 1.082 0.0130 0.945 0.0170 -603 C11 H10 SINGLE n 1.082 0.0130 0.941 0.0168 -603 C12 H11 SINGLE n 1.082 0.0130 0.945 0.0130 -603 C13 H12 SINGLE n 1.082 0.0130 0.945 0.0130 -603 C14 H13 SINGLE n 1.082 0.0130 0.943 0.0197 -603 C21 H14 SINGLE n 1.089 0.0100 0.987 0.0166 -603 C22 H15 SINGLE n 1.089 0.0100 0.992 0.0104 -603 C23 H16 SINGLE n 1.089 0.0100 0.991 0.0105 -603 C24 H17 SINGLE n 1.089 0.0100 0.990 0.0106 -603 C25 H18 SINGLE n 1.089 0.0100 0.985 0.0100 -603 C26 H19 SINGLE n 1.089 0.0100 0.980 0.0100 -603 C26 H20 SINGLE n 1.089 0.0100 0.980 0.0100 -603 N28 H21 SINGLE n 1.016 0.0100 0.869 0.0200 -603 N29 H22 SINGLE n 1.036 0.0160 0.856 0.0200 -603 O34 H23 SINGLE n 0.970 0.0120 0.841 0.0200 -603 O35 H24 SINGLE n 0.970 0.0120 0.841 0.0200 -603 O36 H25 SINGLE n 0.970 0.0120 0.846 0.0200 +603 C2 C3 DOUBLE y 1.376 0.0151 1.376 0.0151 +603 C2 C4 SINGLE y 1.376 0.0151 1.376 0.0151 +603 C3 C8 SINGLE y 1.386 0.0100 1.386 0.0100 +603 C4 C9 DOUBLE y 1.386 0.0100 1.386 0.0100 +603 C8 C16 DOUBLE y 1.392 0.0101 1.392 0.0101 +603 C9 C16 SINGLE y 1.392 0.0101 1.392 0.0101 +603 C16 C17 SINGLE n 1.486 0.0138 1.486 0.0138 +603 C10 C17 SINGLE y 1.393 0.0100 1.393 0.0100 +603 C14 C17 DOUBLE y 1.391 0.0100 1.391 0.0100 +603 C5 C10 DOUBLE y 1.385 0.0100 1.385 0.0100 +603 C22 O34 SINGLE n 1.423 0.0100 1.423 0.0100 +603 C14 C18 SINGLE y 1.393 0.0100 1.393 0.0100 +603 C23 O35 SINGLE n 1.426 0.0100 1.426 0.0100 +603 C5 C11 SINGLE y 1.382 0.0100 1.382 0.0100 +603 C11 C18 DOUBLE y 1.393 0.0100 1.393 0.0100 +603 C18 C20 SINGLE n 1.506 0.0100 1.506 0.0100 +603 C22 C23 SINGLE n 1.525 0.0100 1.525 0.0100 +603 C21 C22 SINGLE n 1.528 0.0100 1.528 0.0100 +603 C23 C24 SINGLE n 1.528 0.0100 1.528 0.0100 +603 C1 N27 TRIPLE n 1.143 0.0104 1.143 0.0104 +603 C20 N28 SINGLE n 1.343 0.0168 1.343 0.0168 +603 C21 N28 SINGLE n 1.458 0.0118 1.458 0.0118 +603 C7 C13 DOUBLE y 1.382 0.0100 1.382 0.0100 +603 C7 C15 SINGLE y 1.391 0.0100 1.391 0.0100 +603 C20 O30 DOUBLE n 1.230 0.0143 1.230 0.0143 +603 C21 C25 SINGLE n 1.531 0.0100 1.531 0.0100 +603 C1 C15 SINGLE n 1.440 0.0107 1.440 0.0107 +603 C13 C19 SINGLE y 1.387 0.0100 1.387 0.0100 +603 C6 C15 DOUBLE y 1.391 0.0100 1.391 0.0100 +603 C24 C26 SINGLE n 1.518 0.0102 1.518 0.0102 +603 C26 N29 SINGLE n 1.468 0.0100 1.468 0.0100 +603 C24 O33 SINGLE n 1.438 0.0103 1.438 0.0103 +603 C25 O33 SINGLE n 1.418 0.0100 1.418 0.0100 +603 C25 O36 SINGLE n 1.394 0.0100 1.394 0.0100 +603 C19 S37 SINGLE n 1.775 0.0100 1.775 0.0100 +603 C12 C19 DOUBLE y 1.387 0.0100 1.387 0.0100 +603 O31 S37 DOUBLE n 1.435 0.0100 1.435 0.0100 +603 C6 C12 SINGLE y 1.382 0.0100 1.382 0.0100 +603 N29 S37 SINGLE n 1.615 0.0101 1.615 0.0101 +603 O32 S37 DOUBLE n 1.435 0.0100 1.435 0.0100 +603 C2 H1 SINGLE n 1.085 0.0150 0.944 0.0170 +603 C3 H2 SINGLE n 1.085 0.0150 0.943 0.0175 +603 C4 H3 SINGLE n 1.085 0.0150 0.943 0.0175 +603 C5 H4 SINGLE n 1.085 0.0150 0.946 0.0123 +603 C6 H5 SINGLE n 1.085 0.0150 0.943 0.0163 +603 C7 H6 SINGLE n 1.085 0.0150 0.943 0.0163 +603 C8 H7 SINGLE n 1.085 0.0150 0.945 0.0176 +603 C9 H8 SINGLE n 1.085 0.0150 0.945 0.0176 +603 C10 H9 SINGLE n 1.085 0.0150 0.945 0.0176 +603 C11 H10 SINGLE n 1.085 0.0150 0.942 0.0169 +603 C12 H11 SINGLE n 1.085 0.0150 0.937 0.0168 +603 C13 H12 SINGLE n 1.085 0.0150 0.937 0.0168 +603 C14 H13 SINGLE n 1.085 0.0150 0.947 0.0200 +603 C21 H14 SINGLE n 1.092 0.0100 0.992 0.0112 +603 C22 H15 SINGLE n 1.092 0.0100 0.994 0.0100 +603 C23 H16 SINGLE n 1.092 0.0100 0.995 0.0100 +603 C24 H17 SINGLE n 1.092 0.0100 0.989 0.0171 +603 C25 H18 SINGLE n 1.092 0.0100 0.985 0.0100 +603 C26 H19 SINGLE n 1.092 0.0100 0.981 0.0171 +603 C26 H20 SINGLE n 1.092 0.0100 0.981 0.0171 +603 N28 H21 SINGLE n 1.013 0.0120 0.869 0.0200 +603 N29 H22 SINGLE n 1.018 0.0520 0.857 0.0200 +603 O34 H23 SINGLE n 0.972 0.0180 0.840 0.0200 +603 O35 H24 SINGLE n 0.972 0.0180 0.840 0.0200 +603 O36 H25 SINGLE n 0.972 0.0180 0.840 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -165,116 +233,117 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -603 N27 C1 C15 177.968 1.50 -603 C3 C2 C4 119.915 1.50 -603 C3 C2 H1 120.043 1.50 -603 C4 C2 H1 120.043 1.50 -603 C2 C3 C8 120.251 1.50 -603 C2 C3 H2 119.926 1.50 -603 C8 C3 H2 119.823 1.50 -603 C2 C4 C9 120.251 1.50 -603 C2 C4 H3 119.926 1.50 -603 C9 C4 H3 119.823 1.50 -603 C10 C5 C11 120.065 1.50 -603 C10 C5 H4 119.961 1.50 -603 C11 C5 H4 119.974 1.50 -603 C15 C6 C12 120.332 1.50 -603 C15 C6 H5 120.238 1.50 -603 C12 C6 H5 119.430 1.50 -603 C13 C7 C15 120.332 1.50 -603 C13 C7 H6 119.430 1.50 -603 C15 C7 H6 120.238 1.50 -603 C3 C8 C16 120.887 1.50 -603 C3 C8 H7 119.636 1.50 -603 C16 C8 H7 119.477 1.50 -603 C4 C9 C16 120.887 1.50 -603 C4 C9 H8 119.636 1.50 -603 C16 C9 H8 119.477 1.50 -603 C17 C10 C5 121.031 1.50 -603 C17 C10 H9 119.405 1.50 -603 C5 C10 H9 119.564 1.50 -603 C5 C11 C18 120.415 1.50 -603 C5 C11 H10 119.718 1.50 -603 C18 C11 H10 119.867 1.50 -603 C19 C12 C6 119.448 1.50 -603 C19 C12 H11 120.231 1.50 -603 C6 C12 H11 120.326 1.50 -603 C7 C13 C19 119.448 1.50 -603 C7 C13 H12 120.326 1.50 -603 C19 C13 H12 120.231 1.50 -603 C17 C14 C18 121.427 1.50 -603 C17 C14 H13 119.067 1.50 -603 C18 C14 H13 119.506 1.50 -603 C7 C15 C1 119.980 1.50 -603 C7 C15 C6 120.041 1.50 -603 C1 C15 C6 119.981 1.50 -603 C8 C16 C9 117.808 1.50 -603 C8 C16 C17 121.096 1.50 -603 C9 C16 C17 121.096 1.50 -603 C16 C17 C10 121.236 1.50 -603 C16 C17 C14 120.969 1.50 -603 C10 C17 C14 117.795 1.50 -603 C14 C18 C11 119.268 1.50 -603 C14 C18 C20 120.218 2.89 -603 C11 C18 C20 120.514 2.87 -603 C13 C19 S37 119.806 1.50 -603 C13 C19 C12 120.388 1.50 -603 S37 C19 C12 119.806 1.50 -603 C18 C20 N28 116.723 1.50 -603 C18 C20 O30 120.948 1.50 -603 N28 C20 O30 122.329 1.50 -603 C22 C21 N28 110.454 2.38 -603 C22 C21 C25 110.235 1.50 -603 C22 C21 H14 107.579 2.24 -603 N28 C21 C25 111.780 3.00 -603 N28 C21 H14 108.143 1.50 -603 C25 C21 H14 107.511 1.55 -603 O34 C22 C23 110.984 1.55 -603 O34 C22 C21 109.400 2.63 -603 O34 C22 H15 108.954 1.50 -603 C23 C22 C21 110.882 1.54 -603 C23 C22 H15 108.714 1.50 -603 C21 C22 H15 108.177 2.01 -603 O35 C23 C22 109.301 2.14 -603 O35 C23 C24 109.153 2.02 -603 O35 C23 H16 109.194 1.50 -603 C22 C23 C24 110.072 1.92 -603 C22 C23 H16 109.514 1.50 -603 C24 C23 H16 109.550 1.50 -603 C23 C24 C26 113.398 1.51 -603 C23 C24 O33 109.378 1.54 -603 C23 C24 H17 108.898 1.50 -603 C26 C24 O33 107.379 2.66 -603 C26 C24 H17 108.949 1.50 -603 O33 C24 H17 108.995 1.50 -603 C21 C25 O33 111.350 3.00 -603 C21 C25 O36 109.247 2.43 -603 C21 C25 H18 108.848 1.50 -603 O33 C25 O36 109.600 2.81 -603 O33 C25 H18 109.272 1.61 -603 O36 C25 H18 108.913 1.50 -603 C24 C26 N29 111.631 2.90 -603 C24 C26 H19 109.036 1.50 -603 C24 C26 H20 109.036 1.50 -603 N29 C26 H19 109.307 1.50 -603 N29 C26 H20 109.307 1.50 -603 H19 C26 H20 108.244 1.51 -603 C20 N28 C21 123.009 1.50 -603 C20 N28 H21 118.917 1.57 -603 C21 N28 H21 118.074 2.07 -603 C26 N29 S37 119.643 1.69 -603 C26 N29 H22 114.200 3.00 -603 S37 N29 H22 110.970 3.00 -603 C24 O33 C25 113.152 1.70 -603 C22 O34 H23 108.064 2.53 -603 C23 O35 H24 109.564 3.00 -603 C25 O36 H25 109.112 2.54 -603 C19 S37 O31 107.960 1.50 -603 C19 S37 N29 107.544 1.50 -603 C19 S37 O32 107.960 1.50 -603 O31 S37 N29 106.803 1.50 -603 O31 S37 O32 119.599 1.50 -603 N29 S37 O32 106.803 1.50 +603 N27 C1 C15 180.000 3.00 +603 C3 C2 C4 119.917 1.50 +603 C3 C2 H1 120.041 1.50 +603 C4 C2 H1 120.041 1.50 +603 C2 C3 C8 120.265 1.50 +603 C2 C3 H2 119.929 1.50 +603 C8 C3 H2 119.807 1.50 +603 C2 C4 C9 120.265 1.50 +603 C2 C4 H3 119.929 1.50 +603 C9 C4 H3 119.807 1.50 +603 C10 C5 C11 120.097 1.50 +603 C10 C5 H4 119.945 1.50 +603 C11 C5 H4 119.958 1.50 +603 C15 C6 C12 120.021 1.50 +603 C15 C6 H5 120.377 1.50 +603 C12 C6 H5 119.602 1.50 +603 C13 C7 C15 120.021 1.50 +603 C13 C7 H6 119.602 1.50 +603 C15 C7 H6 120.377 1.50 +603 C3 C8 C16 120.853 1.50 +603 C3 C8 H7 119.647 1.50 +603 C16 C8 H7 119.500 1.50 +603 C4 C9 C16 120.853 1.50 +603 C4 C9 H8 119.647 1.50 +603 C16 C9 H8 119.500 1.50 +603 C17 C10 C5 120.923 1.50 +603 C17 C10 H9 119.469 1.50 +603 C5 C10 H9 119.616 1.50 +603 C5 C11 C18 120.339 1.50 +603 C5 C11 H10 119.761 1.50 +603 C18 C11 H10 119.899 1.50 +603 C19 C12 C6 119.559 1.50 +603 C19 C12 H11 120.162 1.50 +603 C6 C12 H11 120.279 1.50 +603 C7 C13 C19 119.559 1.50 +603 C7 C13 H12 120.279 1.50 +603 C19 C13 H12 120.162 1.50 +603 C17 C14 C18 121.764 1.74 +603 C17 C14 H13 119.163 1.50 +603 C18 C14 H13 119.073 1.50 +603 C7 C15 C1 119.899 1.50 +603 C7 C15 C6 120.203 1.50 +603 C1 C15 C6 119.899 1.50 +603 C8 C16 C9 117.847 1.50 +603 C8 C16 C17 121.076 1.50 +603 C9 C16 C17 121.076 1.50 +603 C16 C17 C10 121.145 1.50 +603 C16 C17 C14 121.109 1.50 +603 C10 C17 C14 117.745 1.50 +603 C14 C18 C11 119.122 1.50 +603 C14 C18 C20 120.261 3.00 +603 C11 C18 C20 120.617 3.00 +603 C13 C19 S37 119.681 1.50 +603 C13 C19 C12 120.637 1.50 +603 S37 C19 C12 119.681 1.50 +603 C18 C20 N28 116.549 1.50 +603 C18 C20 O30 120.983 1.50 +603 N28 C20 O30 122.468 1.50 +603 C22 C21 N28 110.500 2.88 +603 C22 C21 C25 109.735 1.50 +603 C22 C21 H14 108.004 1.50 +603 N28 C21 C25 111.214 1.60 +603 N28 C21 H14 108.138 1.50 +603 C25 C21 H14 108.661 1.50 +603 O34 C22 C23 110.511 1.99 +603 O34 C22 C21 109.014 2.25 +603 O34 C22 H15 109.020 1.50 +603 C23 C22 C21 110.607 1.82 +603 C23 C22 H15 108.859 1.50 +603 C21 C22 H15 108.916 1.50 +603 O35 C23 C22 109.756 3.00 +603 O35 C23 C24 109.382 3.00 +603 O35 C23 H16 109.149 2.76 +603 C22 C23 C24 109.864 2.78 +603 C22 C23 H16 109.350 1.50 +603 C24 C23 H16 109.597 1.50 +603 C23 C24 C26 115.175 3.00 +603 C23 C24 O33 109.450 2.26 +603 C23 C24 H17 108.970 1.50 +603 C26 C24 O33 107.107 1.50 +603 C26 C24 H17 108.264 1.50 +603 O33 C24 H17 108.612 1.50 +603 C21 C25 O33 109.212 1.50 +603 C21 C25 O36 111.358 3.00 +603 C21 C25 H18 109.100 1.50 +603 O33 C25 O36 109.866 3.00 +603 O33 C25 H18 109.058 1.50 +603 O36 C25 H18 109.025 1.50 +603 C24 C26 N29 111.880 3.00 +603 C24 C26 H19 109.032 1.50 +603 C24 C26 H20 109.032 1.50 +603 N29 C26 H19 108.994 3.00 +603 N29 C26 H20 108.994 3.00 +603 H19 C26 H20 108.094 1.52 +603 C20 N28 C21 123.007 1.79 +603 C20 N28 H21 119.098 2.50 +603 C21 N28 H21 117.890 3.00 +603 C26 N29 S37 119.383 3.00 +603 C26 N29 H22 114.940 3.00 +603 S37 N29 H22 112.246 3.00 +603 C24 O33 C25 112.958 2.11 +603 C22 O34 H23 108.037 3.00 +603 C23 O35 H24 109.495 3.00 +603 C25 O36 H25 109.290 3.00 +603 C19 S37 O31 107.904 1.50 +603 C19 S37 N29 107.488 1.50 +603 C19 S37 O32 107.904 1.50 +603 O31 S37 N29 106.929 1.50 +603 O31 S37 O32 119.639 1.50 +603 N29 S37 O32 106.929 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -285,140 +354,139 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -603 nu0 C24 O33 C25 C21 -62.988 10.0 3 -603 nu1 O33 C25 C21 C22 57.111 10.0 3 -603 nu2 C25 C21 C22 C23 -51.867 10.0 3 -603 nu3 C21 C22 C23 C24 51.369 10.0 3 -603 nu4 C22 C23 C24 O33 -55.963 10.0 3 -603 nu5 C23 C24 O33 C25 62.207 10.0 3 -603 const_sp2_sp2_1 C17 C10 C5 C11 0.000 5.0 2 -603 const_sp2_sp2_2 C17 C10 C5 H4 180.000 5.0 2 -603 const_sp2_sp2_3 H9 C10 C5 C11 180.000 5.0 2 -603 const_sp2_sp2_4 H9 C10 C5 H4 0.000 5.0 2 -603 const_sp2_sp2_5 C5 C10 C17 C14 0.000 5.0 2 -603 const_sp2_sp2_6 C5 C10 C17 C16 180.000 5.0 2 -603 const_sp2_sp2_7 H9 C10 C17 C14 180.000 5.0 2 -603 const_sp2_sp2_8 H9 C10 C17 C16 0.000 5.0 2 -603 const_sp2_sp2_9 C18 C14 C17 C10 0.000 5.0 2 -603 const_10 C18 C14 C17 C16 180.000 10.0 2 -603 const_11 H13 C14 C17 C10 180.000 10.0 2 -603 const_12 H13 C14 C17 C16 0.000 10.0 2 -603 const_13 C17 C14 C18 C11 0.000 10.0 2 -603 const_14 C17 C14 C18 C20 180.000 10.0 2 -603 const_15 H13 C14 C18 C11 180.000 10.0 2 -603 const_16 H13 C14 C18 C20 0.000 10.0 2 -603 const_17 C5 C11 C18 C14 0.000 10.0 2 -603 const_18 C5 C11 C18 C20 180.000 10.0 2 -603 const_19 H10 C11 C18 C14 180.000 10.0 2 -603 const_20 H10 C11 C18 C20 0.000 10.0 2 -603 const_21 C7 C15 C6 C12 0.000 10.0 2 -603 const_22 C7 C15 C6 H5 180.000 10.0 2 -603 const_23 C1 C15 C6 C12 180.000 10.0 2 -603 const_24 C1 C15 C6 H5 0.000 10.0 2 -603 const_25 C6 C15 C7 C13 0.000 10.0 2 -603 const_26 C6 C15 C7 H6 180.000 10.0 2 -603 const_27 C1 C15 C7 C13 180.000 10.0 2 -603 const_28 C1 C15 C7 H6 0.000 10.0 2 -603 const_29 C19 C13 C7 C15 0.000 10.0 2 -603 const_30 C19 C13 C7 H6 180.000 10.0 2 -603 const_31 H12 C13 C7 C15 180.000 10.0 2 -603 const_32 H12 C13 C7 H6 0.000 10.0 2 -603 const_33 C7 C13 C19 C12 0.000 10.0 2 -603 const_34 C7 C13 C19 S37 180.000 10.0 2 -603 const_35 H12 C13 C19 C12 180.000 10.0 2 -603 const_36 H12 C13 C19 S37 0.000 10.0 2 -603 const_37 C6 C12 C19 C13 0.000 10.0 2 -603 const_38 C6 C12 C19 S37 180.000 10.0 2 -603 const_39 H11 C12 C19 C13 180.000 10.0 2 -603 const_40 H11 C12 C19 S37 0.000 10.0 2 -603 const_41 C4 C2 C3 C8 0.000 10.0 2 -603 const_42 C4 C2 C3 H2 180.000 10.0 2 -603 const_43 H1 C2 C3 C8 180.000 10.0 2 -603 const_44 H1 C2 C3 H2 0.000 10.0 2 -603 const_45 C2 C3 C8 C16 0.000 10.0 2 -603 const_46 C2 C3 C8 H7 180.000 10.0 2 -603 const_47 H2 C3 C8 C16 180.000 10.0 2 -603 const_48 H2 C3 C8 H7 0.000 10.0 2 -603 const_49 C9 C16 C8 C3 0.000 10.0 2 -603 const_50 C9 C16 C8 H7 180.000 10.0 2 -603 const_51 C17 C16 C8 C3 180.000 10.0 2 -603 const_52 C17 C16 C8 H7 0.000 10.0 2 -603 const_53 C8 C16 C9 C4 0.000 10.0 2 -603 const_54 C8 C16 C9 H8 180.000 10.0 2 -603 const_55 C17 C16 C9 C4 180.000 10.0 2 -603 const_56 C17 C16 C9 H8 0.000 10.0 2 -603 const_57 C2 C4 C9 C16 0.000 10.0 2 -603 const_58 C2 C4 C9 H8 180.000 10.0 2 -603 const_59 H3 C4 C9 C16 180.000 10.0 2 -603 const_60 H3 C4 C9 H8 0.000 10.0 2 -603 const_61 C3 C2 C4 C9 0.000 10.0 2 -603 const_62 C3 C2 C4 H3 180.000 10.0 2 -603 const_63 H1 C2 C4 C9 180.000 10.0 2 -603 const_64 H1 C2 C4 H3 0.000 10.0 2 -603 sp2_sp2_1 C8 C16 C17 C10 180.000 5.0 2 -603 sp2_sp2_2 C8 C16 C17 C14 0.000 5.0 2 -603 sp2_sp2_3 C9 C16 C17 C10 0.000 5.0 2 -603 sp2_sp2_4 C9 C16 C17 C14 180.000 5.0 2 -603 sp3_sp3_34 C23 C22 O34 H23 180.000 10.0 3 -603 sp3_sp3_35 C21 C22 O34 H23 60.000 10.0 3 -603 sp3_sp3_36 H15 C22 O34 H23 -60.000 10.0 3 -603 sp3_sp3_37 C22 C23 O35 H24 180.000 10.0 3 -603 sp3_sp3_38 C24 C23 O35 H24 60.000 10.0 3 -603 sp3_sp3_39 H16 C23 O35 H24 -60.000 10.0 3 -603 const_65 C18 C11 C5 C10 0.000 10.0 2 -603 const_66 C18 C11 C5 H4 180.000 10.0 2 -603 const_67 H10 C11 C5 C10 180.000 10.0 2 -603 const_68 H10 C11 C5 H4 0.000 10.0 2 -603 sp2_sp2_5 C14 C18 C20 N28 180.000 5.0 2 -603 sp2_sp2_6 C14 C18 C20 O30 0.000 5.0 2 -603 sp2_sp2_7 C11 C18 C20 N28 0.000 5.0 2 -603 sp2_sp2_8 C11 C18 C20 O30 180.000 5.0 2 -603 sp2_sp2_9 C18 C20 N28 C21 180.000 5.0 2 -603 sp2_sp2_10 C18 C20 N28 H21 0.000 5.0 2 -603 sp2_sp2_11 O30 C20 N28 C21 0.000 5.0 2 -603 sp2_sp2_12 O30 C20 N28 H21 180.000 5.0 2 -603 sp2_sp3_1 C20 N28 C21 C22 0.000 10.0 6 -603 sp2_sp3_2 C20 N28 C21 C25 120.000 10.0 6 -603 sp2_sp3_3 C20 N28 C21 H14 -120.000 10.0 6 -603 sp2_sp3_4 H21 N28 C21 C22 180.000 10.0 6 -603 sp2_sp3_5 H21 N28 C21 C25 -60.000 10.0 6 -603 sp2_sp3_6 H21 N28 C21 H14 60.000 10.0 6 -603 other_tor_1 N27 C1 C15 C7 90.000 10.0 1 -603 other_tor_2 N27 C1 C15 C6 -90.000 10.0 1 -603 sp3_sp3_49 C23 C24 C26 N29 180.000 10.0 3 -603 sp3_sp3_50 C23 C24 C26 H19 -60.000 10.0 3 -603 sp3_sp3_51 C23 C24 C26 H20 60.000 10.0 3 -603 sp3_sp3_52 O33 C24 C26 N29 60.000 10.0 3 -603 sp3_sp3_53 O33 C24 C26 H19 180.000 10.0 3 -603 sp3_sp3_54 O33 C24 C26 H20 -60.000 10.0 3 -603 sp3_sp3_55 H17 C24 C26 N29 -60.000 10.0 3 -603 sp3_sp3_56 H17 C24 C26 H19 60.000 10.0 3 -603 sp3_sp3_57 H17 C24 C26 H20 180.000 10.0 3 -603 sp3_sp3_58 C24 C26 N29 S37 180.000 10.0 3 -603 sp3_sp3_59 C24 C26 N29 H22 -60.000 10.0 3 -603 sp3_sp3_60 H19 C26 N29 S37 60.000 10.0 3 -603 sp3_sp3_61 H19 C26 N29 H22 180.000 10.0 3 -603 sp3_sp3_62 H20 C26 N29 S37 -60.000 10.0 3 -603 sp3_sp3_63 H20 C26 N29 H22 60.000 10.0 3 -603 sp3_sp3_64 C21 C25 O36 H25 180.000 10.0 3 -603 sp3_sp3_65 O33 C25 O36 H25 60.000 10.0 3 -603 sp3_sp3_66 H18 C25 O36 H25 -60.000 10.0 3 -603 sp2_sp3_7 C13 C19 S37 O31 150.000 10.0 6 -603 sp2_sp3_8 C13 C19 S37 O32 -90.000 10.0 6 -603 sp2_sp3_9 C13 C19 S37 N29 30.000 10.0 6 -603 sp2_sp3_10 C12 C19 S37 O31 -30.000 10.0 6 -603 sp2_sp3_11 C12 C19 S37 O32 90.000 10.0 6 -603 sp2_sp3_12 C12 C19 S37 N29 -150.000 10.0 6 -603 const_69 C19 C12 C6 C15 0.000 10.0 2 -603 const_70 C19 C12 C6 H5 180.000 10.0 2 -603 const_71 H11 C12 C6 C15 180.000 10.0 2 -603 const_72 H11 C12 C6 H5 0.000 10.0 2 -603 sp3_sp3_67 H22 N29 S37 O32 180.000 10.0 3 -603 sp3_sp3_68 H22 N29 S37 O31 -60.000 10.0 3 -603 sp3_sp3_69 H22 N29 S37 C19 60.000 10.0 3 -603 sp3_sp3_70 C26 N29 S37 O32 60.000 10.0 3 -603 sp3_sp3_71 C26 N29 S37 O31 180.000 10.0 3 -603 sp3_sp3_72 C26 N29 S37 C19 -60.000 10.0 3 +603 nu0 C24 O33 C25 C21 -62.853 10.0 3 +603 nu1 O33 C25 C21 C22 57.053 10.0 3 +603 nu2 C25 C21 C22 C23 -52.007 10.0 3 +603 nu3 C21 C22 C23 C24 51.605 10.0 3 +603 nu4 C22 C23 C24 O33 -56.046 10.0 3 +603 nu5 C23 C24 O33 C25 62.096 10.0 3 +603 const_0 C17 C10 C5 C11 0.000 0.0 1 +603 const_1 C17 C10 C5 H4 180.000 0.0 1 +603 const_2 H9 C10 C5 C11 180.000 0.0 1 +603 const_3 H9 C10 C5 H4 0.000 0.0 1 +603 const_4 C5 C10 C17 C14 0.000 0.0 1 +603 const_5 C5 C10 C17 C16 180.000 0.0 1 +603 const_6 H9 C10 C17 C14 180.000 0.0 1 +603 const_7 H9 C10 C17 C16 0.000 0.0 1 +603 const_8 C18 C14 C17 C10 0.000 0.0 1 +603 const_9 C18 C14 C17 C16 180.000 0.0 1 +603 const_10 H13 C14 C17 C10 180.000 0.0 1 +603 const_11 H13 C14 C17 C16 0.000 0.0 1 +603 const_12 C17 C14 C18 C11 0.000 0.0 1 +603 const_13 C17 C14 C18 C20 180.000 0.0 1 +603 const_14 H13 C14 C18 C11 180.000 0.0 1 +603 const_15 H13 C14 C18 C20 0.000 0.0 1 +603 const_16 C5 C11 C18 C14 0.000 0.0 1 +603 const_17 C5 C11 C18 C20 180.000 0.0 1 +603 const_18 H10 C11 C18 C14 180.000 0.0 1 +603 const_19 H10 C11 C18 C20 0.000 0.0 1 +603 const_20 C7 C15 C6 C12 0.000 0.0 1 +603 const_21 C7 C15 C6 H5 180.000 0.0 1 +603 const_22 C1 C15 C6 C12 180.000 0.0 1 +603 const_23 C1 C15 C6 H5 0.000 0.0 1 +603 const_24 C6 C15 C7 C13 0.000 0.0 1 +603 const_25 C6 C15 C7 H6 180.000 0.0 1 +603 const_26 C1 C15 C7 C13 180.000 0.0 1 +603 const_27 C1 C15 C7 H6 0.000 0.0 1 +603 const_28 C19 C13 C7 C15 0.000 0.0 1 +603 const_29 C19 C13 C7 H6 180.000 0.0 1 +603 const_30 H12 C13 C7 C15 180.000 0.0 1 +603 const_31 H12 C13 C7 H6 0.000 0.0 1 +603 const_32 C7 C13 C19 C12 0.000 0.0 1 +603 const_33 C7 C13 C19 S37 180.000 0.0 1 +603 const_34 H12 C13 C19 C12 180.000 0.0 1 +603 const_35 H12 C13 C19 S37 0.000 0.0 1 +603 const_36 C6 C12 C19 C13 0.000 0.0 1 +603 const_37 C6 C12 C19 S37 180.000 0.0 1 +603 const_38 H11 C12 C19 C13 180.000 0.0 1 +603 const_39 H11 C12 C19 S37 0.000 0.0 1 +603 const_40 C4 C2 C3 C8 0.000 0.0 1 +603 const_41 C4 C2 C3 H2 180.000 0.0 1 +603 const_42 H1 C2 C3 C8 180.000 0.0 1 +603 const_43 H1 C2 C3 H2 0.000 0.0 1 +603 const_44 C2 C3 C8 C16 0.000 0.0 1 +603 const_45 C2 C3 C8 H7 180.000 0.0 1 +603 const_46 H2 C3 C8 C16 180.000 0.0 1 +603 const_47 H2 C3 C8 H7 0.000 0.0 1 +603 const_48 C9 C16 C8 C3 0.000 0.0 1 +603 const_49 C9 C16 C8 H7 180.000 0.0 1 +603 const_50 C17 C16 C8 C3 180.000 0.0 1 +603 const_51 C17 C16 C8 H7 0.000 0.0 1 +603 const_52 C8 C16 C9 C4 0.000 0.0 1 +603 const_53 C8 C16 C9 H8 180.000 0.0 1 +603 const_54 C17 C16 C9 C4 180.000 0.0 1 +603 const_55 C17 C16 C9 H8 0.000 0.0 1 +603 const_56 C2 C4 C9 C16 0.000 0.0 1 +603 const_57 C2 C4 C9 H8 180.000 0.0 1 +603 const_58 H3 C4 C9 C16 180.000 0.0 1 +603 const_59 H3 C4 C9 H8 0.000 0.0 1 +603 const_60 C3 C2 C4 C9 0.000 0.0 1 +603 const_61 C3 C2 C4 H3 180.000 0.0 1 +603 const_62 H1 C2 C4 C9 180.000 0.0 1 +603 const_63 H1 C2 C4 H3 0.000 0.0 1 +603 sp2_sp2_1 C8 C16 C17 C10 180.000 5.0 2 +603 sp2_sp2_2 C8 C16 C17 C14 0.000 5.0 2 +603 sp2_sp2_3 C9 C16 C17 C10 0.000 5.0 2 +603 sp2_sp2_4 C9 C16 C17 C14 180.000 5.0 2 +603 sp3_sp3_1 C23 C22 O34 H23 180.000 10.0 3 +603 sp3_sp3_2 C21 C22 O34 H23 60.000 10.0 3 +603 sp3_sp3_3 H15 C22 O34 H23 -60.000 10.0 3 +603 sp3_sp3_4 C22 C23 O35 H24 180.000 10.0 3 +603 sp3_sp3_5 C24 C23 O35 H24 60.000 10.0 3 +603 sp3_sp3_6 H16 C23 O35 H24 -60.000 10.0 3 +603 const_64 C18 C11 C5 C10 0.000 0.0 1 +603 const_65 C18 C11 C5 H4 180.000 0.0 1 +603 const_66 H10 C11 C5 C10 180.000 0.0 1 +603 const_67 H10 C11 C5 H4 0.000 0.0 1 +603 sp2_sp2_5 C14 C18 C20 N28 180.000 5.0 2 +603 sp2_sp2_6 C14 C18 C20 O30 0.000 5.0 2 +603 sp2_sp2_7 C11 C18 C20 N28 0.000 5.0 2 +603 sp2_sp2_8 C11 C18 C20 O30 180.000 5.0 2 +603 sp2_sp2_9 C18 C20 N28 C21 180.000 5.0 2 +603 sp2_sp2_10 C18 C20 N28 H21 0.000 5.0 2 +603 sp2_sp2_11 O30 C20 N28 C21 0.000 5.0 2 +603 sp2_sp2_12 O30 C20 N28 H21 180.000 5.0 2 +603 sp2_sp3_1 C20 N28 C21 C22 0.000 20.0 6 +603 sp2_sp3_2 C20 N28 C21 C25 120.000 20.0 6 +603 sp2_sp3_3 C20 N28 C21 H14 -120.000 20.0 6 +603 sp2_sp3_4 H21 N28 C21 C22 180.000 20.0 6 +603 sp2_sp3_5 H21 N28 C21 C25 -60.000 20.0 6 +603 sp2_sp3_6 H21 N28 C21 H14 60.000 20.0 6 +603 sp3_sp3_7 C23 C24 C26 N29 180.000 10.0 3 +603 sp3_sp3_8 C23 C24 C26 H19 -60.000 10.0 3 +603 sp3_sp3_9 C23 C24 C26 H20 60.000 10.0 3 +603 sp3_sp3_10 O33 C24 C26 N29 60.000 10.0 3 +603 sp3_sp3_11 O33 C24 C26 H19 180.000 10.0 3 +603 sp3_sp3_12 O33 C24 C26 H20 -60.000 10.0 3 +603 sp3_sp3_13 H17 C24 C26 N29 -60.000 10.0 3 +603 sp3_sp3_14 H17 C24 C26 H19 60.000 10.0 3 +603 sp3_sp3_15 H17 C24 C26 H20 180.000 10.0 3 +603 sp3_sp3_16 C24 C26 N29 S37 180.000 10.0 3 +603 sp3_sp3_17 C24 C26 N29 H22 -60.000 10.0 3 +603 sp3_sp3_18 H19 C26 N29 S37 60.000 10.0 3 +603 sp3_sp3_19 H19 C26 N29 H22 180.000 10.0 3 +603 sp3_sp3_20 H20 C26 N29 S37 -60.000 10.0 3 +603 sp3_sp3_21 H20 C26 N29 H22 60.000 10.0 3 +603 sp3_sp3_22 C21 C25 O36 H25 180.000 10.0 3 +603 sp3_sp3_23 O33 C25 O36 H25 60.000 10.0 3 +603 sp3_sp3_24 H18 C25 O36 H25 -60.000 10.0 3 +603 sp2_sp3_7 C13 C19 S37 O31 150.000 20.0 6 +603 sp2_sp3_8 C13 C19 S37 O32 -90.000 20.0 6 +603 sp2_sp3_9 C13 C19 S37 N29 30.000 20.0 6 +603 sp2_sp3_10 C12 C19 S37 O31 -30.000 20.0 6 +603 sp2_sp3_11 C12 C19 S37 O32 90.000 20.0 6 +603 sp2_sp3_12 C12 C19 S37 N29 -150.000 20.0 6 +603 const_68 C19 C12 C6 C15 0.000 0.0 1 +603 const_69 C19 C12 C6 H5 180.000 0.0 1 +603 const_70 H11 C12 C6 C15 180.000 0.0 1 +603 const_71 H11 C12 C6 H5 0.000 0.0 1 +603 sp3_sp3_25 H22 N29 S37 O32 180.000 10.0 3 +603 sp3_sp3_26 H22 N29 S37 O31 -60.000 10.0 3 +603 sp3_sp3_27 H22 N29 S37 C19 60.000 10.0 3 +603 sp3_sp3_28 C26 N29 S37 O32 60.000 10.0 3 +603 sp3_sp3_29 C26 N29 S37 O31 180.000 10.0 3 +603 sp3_sp3_30 C26 N29 S37 C19 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -427,80 +495,113 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -603 chir_1 C21 N28 C25 C22 negative -603 chir_2 C22 O34 C23 C21 negative -603 chir_3 C23 O35 C24 C22 positive -603 chir_4 C24 O33 C23 C26 negative -603 chir_5 C25 O33 O36 C21 positive -603 chir_6 S37 O31 O32 N29 both -603 chir_7 N29 S37 C26 H22 both +603 chir_1 C21 N28 C25 C22 negative +603 chir_2 C22 O34 C23 C21 negative +603 chir_3 C23 O35 C24 C22 positive +603 chir_4 C24 O33 C23 C26 negative +603 chir_5 C25 O33 O36 C21 positive +603 chir_6 S37 O31 O32 N29 both +603 chir_7 N29 S37 C26 H22 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -603 plan-1 C10 0.020 -603 plan-1 C11 0.020 -603 plan-1 C14 0.020 -603 plan-1 C16 0.020 -603 plan-1 C17 0.020 -603 plan-1 C18 0.020 -603 plan-1 C20 0.020 -603 plan-1 C5 0.020 -603 plan-1 H10 0.020 -603 plan-1 H13 0.020 -603 plan-1 H4 0.020 -603 plan-1 H9 0.020 -603 plan-2 C1 0.020 -603 plan-2 C12 0.020 -603 plan-2 C13 0.020 -603 plan-2 C15 0.020 -603 plan-2 C19 0.020 -603 plan-2 C6 0.020 -603 plan-2 C7 0.020 -603 plan-2 H11 0.020 -603 plan-2 H12 0.020 -603 plan-2 H5 0.020 -603 plan-2 H6 0.020 -603 plan-2 S37 0.020 -603 plan-3 C16 0.020 -603 plan-3 C17 0.020 -603 plan-3 C2 0.020 -603 plan-3 C3 0.020 -603 plan-3 C4 0.020 -603 plan-3 C8 0.020 -603 plan-3 C9 0.020 -603 plan-3 H1 0.020 -603 plan-3 H2 0.020 -603 plan-3 H3 0.020 -603 plan-3 H7 0.020 -603 plan-3 H8 0.020 -603 plan-4 C18 0.020 -603 plan-4 C20 0.020 -603 plan-4 N28 0.020 -603 plan-4 O30 0.020 -603 plan-5 C20 0.020 -603 plan-5 C21 0.020 -603 plan-5 H21 0.020 -603 plan-5 N28 0.020 +603 plan-1 C10 0.020 +603 plan-1 C11 0.020 +603 plan-1 C14 0.020 +603 plan-1 C16 0.020 +603 plan-1 C17 0.020 +603 plan-1 C18 0.020 +603 plan-1 C20 0.020 +603 plan-1 C5 0.020 +603 plan-1 H10 0.020 +603 plan-1 H13 0.020 +603 plan-1 H4 0.020 +603 plan-1 H9 0.020 +603 plan-2 C1 0.020 +603 plan-2 C12 0.020 +603 plan-2 C13 0.020 +603 plan-2 C15 0.020 +603 plan-2 C19 0.020 +603 plan-2 C6 0.020 +603 plan-2 C7 0.020 +603 plan-2 H11 0.020 +603 plan-2 H12 0.020 +603 plan-2 H5 0.020 +603 plan-2 H6 0.020 +603 plan-2 S37 0.020 +603 plan-3 C16 0.020 +603 plan-3 C17 0.020 +603 plan-3 C2 0.020 +603 plan-3 C3 0.020 +603 plan-3 C4 0.020 +603 plan-3 C8 0.020 +603 plan-3 C9 0.020 +603 plan-3 H1 0.020 +603 plan-3 H2 0.020 +603 plan-3 H3 0.020 +603 plan-3 H7 0.020 +603 plan-3 H8 0.020 +603 plan-4 C18 0.020 +603 plan-4 C20 0.020 +603 plan-4 N28 0.020 +603 plan-4 O30 0.020 +603 plan-5 C20 0.020 +603 plan-5 C21 0.020 +603 plan-5 H21 0.020 +603 plan-5 N28 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +603 ring-1 C5 YES +603 ring-1 C10 YES +603 ring-1 C11 YES +603 ring-1 C14 YES +603 ring-1 C17 YES +603 ring-1 C18 YES +603 ring-2 C6 YES +603 ring-2 C7 YES +603 ring-2 C12 YES +603 ring-2 C13 YES +603 ring-2 C15 YES +603 ring-2 C19 YES +603 ring-3 C2 YES +603 ring-3 C3 YES +603 ring-3 C4 YES +603 ring-3 C8 YES +603 ring-3 C9 YES +603 ring-3 C16 YES +603 ring-4 C21 NO +603 ring-4 C22 NO +603 ring-4 C23 NO +603 ring-4 C24 NO +603 ring-4 C25 NO +603 ring-4 O33 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -603 InChI InChI 1.03 InChI=1S/C26H25N3O7S/c27-14-16-9-11-20(12-10-16)37(34,35)28-15-21-23(30)24(31)22(26(33)36-21)29-25(32)19-8-4-7-18(13-19)17-5-2-1-3-6-17/h1-13,21-24,26,28,30-31,33H,15H2,(H,29,32)/t21-,22-,23-,24-,26+/m1/s1 -603 InChIKey InChI 1.03 MPZFVCYRXPGUGA-YLLXKFEGSA-N -603 SMILES_CANONICAL CACTVS 3.385 O[C@H]1O[C@H](CN[S](=O)(=O)c2ccc(cc2)C#N)[C@@H](O)[C@H](O)[C@H]1NC(=O)c3cccc(c3)c4ccccc4 -603 SMILES CACTVS 3.385 O[CH]1O[CH](CN[S](=O)(=O)c2ccc(cc2)C#N)[CH](O)[CH](O)[CH]1NC(=O)c3cccc(c3)c4ccccc4 -603 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 c1ccc(cc1)c2cccc(c2)C(=O)N[C@@H]3[C@H]([C@@H]([C@H](O[C@@H]3O)CNS(=O)(=O)c4ccc(cc4)C#N)O)O -603 SMILES "OpenEye OEToolkits" 2.0.4 c1ccc(cc1)c2cccc(c2)C(=O)NC3C(C(C(OC3O)CNS(=O)(=O)c4ccc(cc4)C#N)O)O +603 InChI InChI 1.03 "InChI=1S/C26H25N3O7S/c27-14-16-9-11-20(12-10-16)37(34,35)28-15-21-23(30)24(31)22(26(33)36-21)29-25(32)19-8-4-7-18(13-19)17-5-2-1-3-6-17/h1-13,21-24,26,28,30-31,33H,15H2,(H,29,32)/t21-,22-,23-,24-,26+/m1/s1" +603 InChIKey InChI 1.03 MPZFVCYRXPGUGA-YLLXKFEGSA-N +603 SMILES_CANONICAL CACTVS 3.385 "O[C@H]1O[C@H](CN[S](=O)(=O)c2ccc(cc2)C#N)[C@@H](O)[C@H](O)[C@H]1NC(=O)c3cccc(c3)c4ccccc4" +603 SMILES CACTVS 3.385 "O[CH]1O[CH](CN[S](=O)(=O)c2ccc(cc2)C#N)[CH](O)[CH](O)[CH]1NC(=O)c3cccc(c3)c4ccccc4" +603 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)c2cccc(c2)C(=O)N[C@@H]3[C@H]([C@@H]([C@H](O[C@@H]3O)CNS(=O)(=O)c4ccc(cc4)C#N)O)O" +603 SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)c2cccc(c2)C(=O)NC3C(C(C(OC3O)CNS(=O)(=O)c4ccc(cc4)C#N)O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -603 acedrg 243 "dictionary generator" -603 acedrg_database 11 "data source" -603 rdkit 2017.03.2 "Chemoinformatics tool" -603 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +603 acedrg 326 "dictionary generator" +603 acedrg_database 12 "data source" +603 rdkit 2023.03.3 "Chemoinformatics tool" +603 servalcat 0.4.120 'optimization tool' diff --git a/6/60S.cif b/6/60S.cif index 17767e218..330a7c827 100644 --- a/6/60S.cif +++ b/6/60S.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,130 +7,186 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -60S 60S 5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylamino)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile NON-POLYMER 49 29 . -# +60S 60S "5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylamino)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile" NON-POLYMER 49 29 . + data_comp_60S -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -60S C1 C CT 0 21.488 10.612 21.802 -60S C2 C CH1 0 21.056 12.005 22.361 -60S C4 C CR6 0 22.440 10.292 24.111 -60S C5 C CR6 0 22.037 12.553 23.358 -60S C7 C CR6 0 17.762 10.378 21.907 -60S C10 C CR6 0 15.593 10.642 22.712 -60S C11 C CR5 0 22.593 10.724 20.804 -60S N12 N NRD6 0 17.391 9.495 20.931 -60S C14 C CR6 0 15.159 9.723 21.711 -60S C15 C CH2 0 19.662 11.726 22.924 -60S C18 C CR15 0 22.683 11.571 19.736 -60S C19 C CR5 0 24.687 10.379 19.541 -60S C24 C CR15 0 23.896 11.383 18.997 -60S N3 N NR6 0 22.612 11.643 24.245 -60S N6 N NR6 0 21.861 9.791 22.956 -60S N8 N NRD6 0 16.902 10.957 22.798 -60S N9 N NR5 0 19.126 10.715 22.000 -60S C13 C CH2 0 20.179 10.102 21.173 -60S S16 S S2 0 23.942 9.736 20.879 -60S C17 C CR6 0 16.088 9.172 20.840 -60S N20 N NH1 0 14.740 11.212 23.589 -60S N21 N NSP 0 26.984 9.497 18.782 -60S N22 N NH2 1 22.847 9.381 25.100 -60S C23 C CSP 0 25.954 9.882 19.117 -60S O25 O O 0 22.296 13.747 23.433 -60S F26 F F 0 13.853 9.403 21.622 -60S C27 C CH3 0 23.417 12.206 25.363 -60S C28 C CH3 0 15.703 8.201 19.762 -60S C29 C CH3 0 14.639 12.645 23.787 -60S H1 H H 0 20.948 12.643 21.608 -60S H2 H H 0 19.109 12.536 22.921 -60S H3 H H 0 19.708 11.376 23.839 -60S H4 H H 0 22.027 12.210 19.513 -60S H5 H H 0 24.134 11.879 18.230 -60S H20 H H 0 21.711 8.932 22.898 -60S H6 H H 0 20.135 9.124 21.210 -60S H7 H H 0 20.106 10.391 20.239 -60S H8 H H 0 14.214 10.664 24.067 -60S H9 H H 0 22.512 9.434 25.910 -60S H10 H H 0 23.437 8.758 24.907 -60S H11 H H 0 23.741 11.498 25.940 -60S H12 H H 0 22.867 12.813 25.882 -60S H13 H H 0 24.175 12.691 25.001 -60S H14 H H 0 15.035 7.583 20.103 -60S H15 H H 0 16.484 7.700 19.475 -60S H16 H H 0 15.335 8.684 19.005 -60S H17 H H 0 14.724 13.098 22.933 -60S H18 H H 0 15.347 12.940 24.381 -60S H19 H H 0 13.778 12.858 24.181 +60S C1 C1 C CT 0 21.516 10.627 21.788 +60S C2 C2 C CH1 0 21.073 12.016 22.359 +60S C4 C3 C CR6 0 22.438 10.159 24.126 +60S C5 C4 C CR6 0 22.008 12.505 23.433 +60S C7 C5 C CR6 0 17.722 10.449 21.809 +60S C10 C6 C CR6 0 15.519 10.857 22.430 +60S C11 C7 C CR5 0 22.626 10.737 20.779 +60S N12 N1 N N20 0 17.397 9.459 20.957 +60S C14 C8 C CR6 0 15.133 9.830 21.557 +60S C15 C9 C CH2 0 19.623 11.833 22.830 +60S C18 C10 C CR15 0 22.636 11.435 19.574 +60S C19 C11 C CR5 0 24.810 10.564 19.474 +60S C24 C12 C CR15 0 23.860 11.334 18.847 +60S N3 N2 N NH0 0 22.527 11.600 24.357 +60S N6 N3 N NH1 0 21.953 9.769 22.909 +60S N8 N4 N N20 0 16.826 11.148 22.539 +60S N9 N5 N NH0 0 19.108 10.783 21.943 +60S C13 C13 C CH2 0 20.182 10.115 21.198 +60S S16 S1 S S2 0 24.156 9.977 20.962 +60S C17 C14 C CR6 0 16.093 9.147 20.835 +60S N20 N6 N NH1 0 14.553 11.517 23.134 +60S N21 N7 N NSP 0 27.191 10.003 18.688 +60S N22 N8 N NH2 1 22.827 9.199 25.008 +60S C23 C15 C CSP 0 26.130 10.253 19.038 +60S O25 O1 O O 0 22.268 13.694 23.502 +60S F26 F1 F F 0 13.819 9.527 21.438 +60S C27 C16 C CH3 0 23.200 12.159 25.550 +60S C28 C17 C CH3 0 15.742 8.042 19.883 +60S C29 C18 C CH3 0 14.768 12.605 24.072 +60S H1 H1 H H 0 21.065 12.663 21.614 +60S H2 H2 H H 0 19.587 11.549 23.767 +60S H3 H3 H H 0 19.112 12.663 22.728 +60S H4 H4 H H 0 21.892 11.929 19.272 +60S H5 H5 H H 0 24.009 11.755 18.015 +60S H20 H20 H H 0 21.920 8.904 22.759 +60S H6 H6 H H 0 20.124 9.142 21.301 +60S H7 H7 H H 0 20.124 10.331 20.244 +60S H8 H8 H H 0 13.738 11.264 23.011 +60S H9 H9 H H 0 23.131 9.370 25.801 +60S H10 H10 H H 0 22.775 8.360 24.777 +60S H11 H11 H H 0 23.212 11.507 26.263 +60S H12 H12 H H 0 22.724 12.947 25.861 +60S H13 H13 H H 0 24.112 12.403 25.322 +60S H14 H14 H H 0 15.016 7.515 20.250 +60S H15 H15 H H 0 16.514 7.470 19.748 +60S H16 H16 H H 0 15.469 8.420 19.034 +60S H17 H17 H H 0 15.714 12.772 24.183 +60S H18 H18 H H 0 14.383 12.371 24.930 +60S H19 H19 H H 0 14.338 13.407 23.738 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +60S C1 C[5,6](C[5,6]C[5]C[6]H)(C[5a]C[5a]S[5a])(C[5]N[5]HH)(N[6]C[6]H){1|O<1>,2|N<3>,3|C<3>,3|H<1>} +60S C2 C[5,6](C[5,6]C[5a]C[5]N[6])(C[5]N[5]HH)(C[6]N[6]O)(H){1|C<4>,1|S<2>,3|C<3>,3|H<1>} +60S C4 C[6](N[6]C[5,6]H)(N[6]C[6]C)(NHH){1|C<3>,1|O<1>,2|C<4>} +60S C5 C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6]C)(O){1|C<3>,1|C<4>,2|H<1>,3|N<3>} +60S C7 C[6a](N[6a]C[6a])2(N[5]C[5]2){1|C<3>,1|N<3>,3|C<4>,4|H<1>} +60S C10 C[6a](C[6a]C[6a]F)(N[6a]C[6a])(NCH){1|C<4>,1|N<2>,1|N<3>} +60S C11 C[5a](C[5,6]C[5,6]C[5]N[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<2>,1|C<4>,1|N<3>,2|C<3>,5|H<1>} +60S N12 N[6a](C[6a]N[6a]N[5])(C[6a]C[6a]C){1|C<3>,1|F<1>,2|C<4>} +60S C14 C[6a](C[6a]N[6a]C)(C[6a]N[6a]N)(F){1|C<3>} +60S C15 C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(H)2{1|C<3>,1|O<1>,2|H<1>,2|N<2>,2|N<3>} +60S C18 C[5a](C[5a]C[5,6]S[5a])(C[5a]C[5a]H)(H){1|C<2>,1|N<3>,2|C<4>} +60S C19 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN){1|C<4>,1|H<1>} +60S C24 C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>} +60S N3 N[6](C[6]C[5,6]O)(C[6]N[6]N)(CH3){2|C<4>,2|H<1>} +60S N6 N[6](C[5,6]C[5,6]C[5a]C[5])(C[6]N[6]N)(H){1|N<3>,1|S<2>,2|C<3>,2|C<4>,3|H<1>} +60S N8 N[6a](C[6a]N[6a]N[5])(C[6a]C[6a]N){1|C<3>,1|F<1>,2|C<4>} +60S N9 N[5](C[5]C[5,6]HH)2(C[6a]N[6a]2){1|H<1>,1|N<3>,4|C<3>} +60S C13 C[5](C[5,6]C[5,6]C[5a]N[6])(N[5]C[6a]C[5])(H)2{1|S<2>,2|N<2>,3|C<3>,4|H<1>} +60S S16 S[5a](C[5a]C[5,6]C[5a])(C[5a]C[5a]C){1|N<3>,2|C<4>,2|H<1>} +60S C17 C[6a](C[6a]C[6a]F)(N[6a]C[6a])(CH3){1|N<2>,2|N<3>} +60S N20 N(C[6a]C[6a]N[6a])(CH3)(H) +60S N21 N(CC[5a]) +60S N22 N(C[6]N[6]2)(H)2 +60S C23 C(C[5a]C[5a]S[5a])(N) +60S O25 O(C[6]C[5,6]N[6]) +60S F26 F(C[6a]C[6a]2) +60S C27 C(N[6]C[6]2)(H)3 +60S C28 C(C[6a]C[6a]N[6a])(H)3 +60S C29 C(NC[6a]H)(H)3 +60S H1 H(C[5,6]C[5,6]C[5]C[6]) +60S H2 H(C[5]C[5,6]N[5]H) +60S H3 H(C[5]C[5,6]N[5]H) +60S H4 H(C[5a]C[5a]2) +60S H5 H(C[5a]C[5a]2) +60S H20 H(N[6]C[5,6]C[6]) +60S H6 H(C[5]C[5,6]N[5]H) +60S H7 H(C[5]C[5,6]N[5]H) +60S H8 H(NC[6a]C) +60S H9 H(NC[6]H) +60S H10 H(NC[6]H) +60S H11 H(CN[6]HH) +60S H12 H(CN[6]HH) +60S H13 H(CN[6]HH) +60S H14 H(CC[6a]HH) +60S H15 H(CC[6a]HH) +60S H16 H(CC[6a]HH) +60S H17 H(CHHN) +60S H18 H(CHHN) +60S H19 H(CHHN) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -60S C18 C24 SINGLE y 1.393 0.0200 1.393 0.0200 -60S C19 C24 DOUBLE y 1.385 0.0125 1.385 0.0125 -60S C11 C18 DOUBLE y 1.344 0.0196 1.344 0.0196 -60S N21 C23 TRIPLE n 1.149 0.0200 1.149 0.0200 -60S C19 C23 SINGLE n 1.425 0.0143 1.425 0.0143 -60S C19 S16 SINGLE y 1.695 0.0200 1.695 0.0200 -60S C17 C28 SINGLE n 1.500 0.0100 1.500 0.0100 -60S C11 S16 SINGLE y 1.695 0.0200 1.695 0.0200 -60S C1 C11 SINGLE n 1.490 0.0100 1.490 0.0100 -60S N12 C17 DOUBLE y 1.341 0.0100 1.341 0.0100 -60S C7 N12 SINGLE y 1.361 0.0128 1.361 0.0128 -60S C14 C17 SINGLE y 1.369 0.0200 1.369 0.0200 -60S C1 C13 SINGLE n 1.537 0.0100 1.537 0.0100 -60S N9 C13 SINGLE n 1.470 0.0105 1.470 0.0105 -60S C1 C2 SINGLE n 1.558 0.0129 1.558 0.0129 -60S C1 N6 SINGLE n 1.461 0.0100 1.461 0.0100 -60S C14 F26 SINGLE n 1.348 0.0100 1.348 0.0100 -60S C10 C14 DOUBLE y 1.409 0.0200 1.409 0.0200 -60S C7 N9 SINGLE n 1.390 0.0200 1.390 0.0200 -60S C7 N8 DOUBLE y 1.361 0.0128 1.361 0.0128 -60S C15 N9 SINGLE n 1.470 0.0105 1.470 0.0105 -60S C2 C15 SINGLE n 1.531 0.0175 1.531 0.0175 -60S C2 C5 SINGLE n 1.500 0.0100 1.500 0.0100 -60S C10 N8 SINGLE y 1.343 0.0133 1.343 0.0133 -60S C10 N20 SINGLE n 1.348 0.0168 1.348 0.0168 -60S C4 N6 SINGLE n 1.370 0.0200 1.370 0.0200 -60S C5 O25 DOUBLE n 1.222 0.0130 1.222 0.0130 -60S C5 N3 SINGLE n 1.376 0.0151 1.376 0.0151 -60S N20 C29 SINGLE n 1.450 0.0100 1.450 0.0100 -60S C4 N3 SINGLE n 1.361 0.0100 1.361 0.0100 -60S C4 N22 DOUBLE n 1.401 0.0200 1.401 0.0200 -60S N3 C27 SINGLE n 1.476 0.0147 1.476 0.0147 -60S C2 H1 SINGLE n 1.089 0.0100 0.993 0.0100 -60S C15 H2 SINGLE n 1.089 0.0100 0.980 0.0174 -60S C15 H3 SINGLE n 1.089 0.0100 0.980 0.0174 -60S C18 H4 SINGLE n 1.082 0.0130 0.942 0.0153 -60S C24 H5 SINGLE n 1.082 0.0130 0.944 0.0130 -60S N6 H20 SINGLE n 1.016 0.0100 0.874 0.0200 -60S C13 H6 SINGLE n 1.089 0.0100 0.980 0.0174 -60S C13 H7 SINGLE n 1.089 0.0100 0.980 0.0174 -60S N20 H8 SINGLE n 1.016 0.0100 0.897 0.0200 -60S N22 H9 SINGLE n 1.016 0.0100 0.879 0.0200 -60S N22 H10 SINGLE n 1.016 0.0100 0.879 0.0200 -60S C27 H11 SINGLE n 1.089 0.0100 0.970 0.0158 -60S C27 H12 SINGLE n 1.089 0.0100 0.970 0.0158 -60S C27 H13 SINGLE n 1.089 0.0100 0.970 0.0158 -60S C28 H14 SINGLE n 1.089 0.0100 0.971 0.0138 -60S C28 H15 SINGLE n 1.089 0.0100 0.971 0.0138 -60S C28 H16 SINGLE n 1.089 0.0100 0.971 0.0138 -60S C29 H17 SINGLE n 1.089 0.0100 0.970 0.0159 -60S C29 H18 SINGLE n 1.089 0.0100 0.970 0.0159 -60S C29 H19 SINGLE n 1.089 0.0100 0.970 0.0159 +60S C18 C24 SINGLE y 1.410 0.0200 1.410 0.0200 +60S C19 C24 DOUBLE y 1.374 0.0200 1.374 0.0200 +60S C11 C18 DOUBLE y 1.368 0.0200 1.368 0.0200 +60S N21 C23 TRIPLE n 1.145 0.0100 1.145 0.0100 +60S C19 C23 SINGLE n 1.424 0.0100 1.424 0.0100 +60S C19 S16 SINGLE y 1.733 0.0100 1.733 0.0100 +60S C17 C28 SINGLE n 1.499 0.0100 1.499 0.0100 +60S C11 S16 SINGLE y 1.720 0.0174 1.720 0.0174 +60S C1 C11 SINGLE n 1.495 0.0116 1.495 0.0116 +60S N12 C17 DOUBLE y 1.345 0.0100 1.345 0.0100 +60S C7 N12 SINGLE y 1.342 0.0127 1.342 0.0127 +60S C14 C17 SINGLE y 1.382 0.0106 1.382 0.0106 +60S C1 C13 SINGLE n 1.540 0.0100 1.540 0.0100 +60S N9 C13 SINGLE n 1.464 0.0125 1.464 0.0125 +60S C1 C2 SINGLE n 1.559 0.0122 1.559 0.0122 +60S C1 N6 SINGLE n 1.458 0.0169 1.458 0.0169 +60S C14 F26 SINGLE n 1.353 0.0100 1.353 0.0100 +60S C10 C14 DOUBLE y 1.402 0.0137 1.402 0.0137 +60S C7 N9 SINGLE n 1.397 0.0200 1.397 0.0200 +60S C7 N8 DOUBLE y 1.344 0.0167 1.344 0.0167 +60S C15 N9 SINGLE n 1.464 0.0128 1.464 0.0128 +60S C2 C15 SINGLE n 1.532 0.0163 1.532 0.0163 +60S C2 C5 SINGLE n 1.502 0.0100 1.502 0.0100 +60S C10 N8 SINGLE y 1.340 0.0137 1.340 0.0137 +60S C10 N20 SINGLE n 1.349 0.0150 1.349 0.0150 +60S C4 N6 SINGLE n 1.336 0.0200 1.336 0.0200 +60S C5 O25 DOUBLE n 1.215 0.0131 1.215 0.0131 +60S C5 N3 SINGLE n 1.377 0.0113 1.377 0.0113 +60S N20 C29 SINGLE n 1.448 0.0100 1.448 0.0100 +60S C4 N3 SINGLE n 1.398 0.0200 1.398 0.0200 +60S C4 N22 DOUBLE n 1.330 0.0197 1.330 0.0197 +60S N3 C27 SINGLE n 1.470 0.0100 1.470 0.0100 +60S C2 H1 SINGLE n 1.092 0.0100 0.987 0.0171 +60S C15 H2 SINGLE n 1.092 0.0100 0.980 0.0188 +60S C15 H3 SINGLE n 1.092 0.0100 0.980 0.0188 +60S C18 H4 SINGLE n 1.085 0.0150 0.943 0.0157 +60S C24 H5 SINGLE n 1.085 0.0150 0.944 0.0107 +60S N6 H20 SINGLE n 1.013 0.0120 0.875 0.0200 +60S C13 H6 SINGLE n 1.092 0.0100 0.980 0.0188 +60S C13 H7 SINGLE n 1.092 0.0100 0.980 0.0188 +60S N20 H8 SINGLE n 1.013 0.0120 0.860 0.0200 +60S N22 H9 SINGLE n 1.013 0.0120 0.871 0.0200 +60S N22 H10 SINGLE n 1.013 0.0120 0.871 0.0200 +60S C27 H11 SINGLE n 1.092 0.0100 0.971 0.0200 +60S C27 H12 SINGLE n 1.092 0.0100 0.971 0.0200 +60S C27 H13 SINGLE n 1.092 0.0100 0.971 0.0200 +60S C28 H14 SINGLE n 1.092 0.0100 0.969 0.0191 +60S C28 H15 SINGLE n 1.092 0.0100 0.969 0.0191 +60S C28 H16 SINGLE n 1.092 0.0100 0.969 0.0191 +60S C29 H17 SINGLE n 1.092 0.0100 0.969 0.0192 +60S C29 H18 SINGLE n 1.092 0.0100 0.969 0.0192 +60S C29 H19 SINGLE n 1.092 0.0100 0.969 0.0192 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -139,97 +194,98 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -60S C11 C1 C13 115.058 2.94 -60S C11 C1 C2 115.058 2.94 -60S C11 C1 N6 113.333 2.80 -60S C13 C1 C2 102.638 2.08 -60S C13 C1 N6 111.306 3.00 -60S C2 C1 N6 109.653 2.87 -60S C1 C2 C15 102.638 2.08 -60S C1 C2 C5 112.393 3.00 -60S C1 C2 H1 109.946 2.14 -60S C15 C2 C5 117.066 3.00 -60S C15 C2 H1 108.225 1.50 -60S C5 C2 H1 110.631 1.50 -60S N6 C4 N3 118.400 2.84 -60S N6 C4 N22 119.824 1.58 -60S N3 C4 N22 121.776 1.50 -60S C2 C5 O25 123.546 1.55 -60S C2 C5 N3 116.152 1.83 -60S O25 C5 N3 120.301 1.50 -60S N12 C7 N9 117.055 1.50 -60S N12 C7 N8 125.891 1.78 -60S N9 C7 N8 117.055 1.50 -60S C14 C10 N8 119.041 1.50 -60S C14 C10 N20 122.684 2.22 -60S N8 C10 N20 118.275 1.87 -60S C18 C11 S16 108.361 3.00 -60S C18 C11 C1 130.015 2.40 -60S S16 C11 C1 121.624 3.00 -60S C17 N12 C7 117.560 1.50 -60S C17 C14 F26 120.918 1.65 -60S C17 C14 C10 119.312 1.50 -60S F26 C14 C10 119.770 1.50 -60S N9 C15 C2 102.804 1.50 -60S N9 C15 H2 111.070 1.50 -60S N9 C15 H3 111.070 1.50 -60S C2 C15 H2 111.508 1.50 -60S C2 C15 H3 111.508 1.50 -60S H2 C15 H3 109.039 1.50 -60S C24 C18 C11 107.685 1.50 -60S C24 C18 H4 126.000 1.50 -60S C11 C18 H4 126.316 1.50 -60S C24 C19 C23 130.594 2.67 -60S C24 C19 S16 108.361 3.00 -60S C23 C19 S16 121.044 3.00 -60S C18 C24 C19 107.232 1.50 -60S C18 C24 H5 125.483 1.50 -60S C19 C24 H5 127.285 2.63 -60S C5 N3 C4 122.258 2.15 -60S C5 N3 C27 117.411 1.50 -60S C4 N3 C27 120.331 1.50 -60S C1 N6 C4 122.140 3.00 -60S C1 N6 H20 118.346 2.73 -60S C4 N6 H20 119.514 1.50 -60S C7 N8 C10 117.840 1.50 -60S C13 N9 C7 123.667 2.19 -60S C13 N9 C15 112.667 1.50 -60S C7 N9 C15 123.667 2.19 -60S C1 C13 N9 102.804 1.50 -60S C1 C13 H6 110.336 1.62 -60S C1 C13 H7 110.336 1.62 -60S N9 C13 H6 111.070 1.50 -60S N9 C13 H7 111.070 1.50 -60S H6 C13 H7 108.986 1.50 -60S C19 S16 C11 108.361 3.00 -60S C28 C17 N12 117.008 1.50 -60S C28 C17 C14 122.636 1.50 -60S N12 C17 C14 120.356 1.50 -60S C10 N20 C29 123.138 1.50 -60S C10 N20 H8 117.360 1.50 -60S C29 N20 H8 119.502 3.00 -60S C4 N22 H9 119.948 1.50 -60S C4 N22 H10 119.948 1.50 -60S H9 N22 H10 120.105 1.81 -60S N21 C23 C19 178.257 1.50 -60S N3 C27 H11 109.481 1.50 -60S N3 C27 H12 109.481 1.50 -60S N3 C27 H13 109.481 1.50 -60S H11 C27 H12 109.428 1.50 -60S H11 C27 H13 109.428 1.50 -60S H12 C27 H13 109.428 1.50 -60S C17 C28 H14 109.614 1.50 -60S C17 C28 H15 109.614 1.50 -60S C17 C28 H16 109.614 1.50 -60S H14 C28 H15 109.339 1.66 -60S H14 C28 H16 109.339 1.66 -60S H15 C28 H16 109.339 1.66 -60S N20 C29 H17 109.437 1.50 -60S N20 C29 H18 109.437 1.50 -60S N20 C29 H19 109.437 1.50 -60S H17 C29 H18 109.396 1.50 -60S H17 C29 H19 109.396 1.50 -60S H18 C29 H19 109.396 1.50 +60S C11 C1 C13 114.955 3.00 +60S C11 C1 C2 113.804 1.50 +60S C11 C1 N6 112.904 3.00 +60S C13 C1 C2 102.599 3.00 +60S C13 C1 N6 111.606 3.00 +60S C2 C1 N6 109.947 3.00 +60S C1 C2 C15 102.599 3.00 +60S C1 C2 C5 112.188 3.00 +60S C1 C2 H1 108.541 2.44 +60S C15 C2 C5 115.040 3.00 +60S C15 C2 H1 108.413 1.50 +60S C5 C2 H1 110.338 1.56 +60S N6 C4 N3 118.047 3.00 +60S N6 C4 N22 121.097 1.50 +60S N3 C4 N22 120.856 2.41 +60S C2 C5 O25 122.817 1.80 +60S C2 C5 N3 116.666 3.00 +60S O25 C5 N3 120.517 1.50 +60S N12 C7 N9 116.792 3.00 +60S N12 C7 N8 126.416 3.00 +60S N9 C7 N8 116.792 3.00 +60S C14 C10 N8 119.683 1.50 +60S C14 C10 N20 122.188 3.00 +60S N8 C10 N20 118.129 3.00 +60S C18 C11 S16 108.981 2.01 +60S C18 C11 C1 127.729 3.00 +60S S16 C11 C1 123.290 3.00 +60S C17 N12 C7 116.252 1.50 +60S C17 C14 F26 121.242 1.98 +60S C17 C14 C10 119.449 1.50 +60S F26 C14 C10 119.309 1.50 +60S N9 C15 C2 102.684 3.00 +60S N9 C15 H2 111.135 1.50 +60S N9 C15 H3 111.135 1.50 +60S C2 C15 H2 111.326 1.50 +60S C2 C15 H3 111.326 1.50 +60S H2 C15 H3 109.089 1.50 +60S C24 C18 C11 107.716 3.00 +60S C24 C18 H4 126.018 2.30 +60S C11 C18 H4 126.265 2.83 +60S C24 C19 C23 128.275 1.50 +60S C24 C19 S16 109.374 1.50 +60S C23 C19 S16 122.351 1.50 +60S C18 C24 C19 110.573 3.00 +60S C18 C24 H5 125.652 2.30 +60S C19 C24 H5 123.775 1.50 +60S C5 N3 C4 121.168 3.00 +60S C5 N3 C27 118.036 1.50 +60S C4 N3 C27 120.796 1.51 +60S C1 N6 C4 122.493 3.00 +60S C1 N6 H20 118.394 3.00 +60S C4 N6 H20 119.113 3.00 +60S C7 N8 C10 118.465 1.50 +60S C13 N9 C7 123.442 3.00 +60S C13 N9 C15 113.117 1.50 +60S C7 N9 C15 123.442 3.00 +60S C1 C13 N9 102.684 3.00 +60S C1 C13 H6 110.336 2.67 +60S C1 C13 H7 110.336 2.67 +60S N9 C13 H6 111.135 1.50 +60S N9 C13 H7 111.135 1.50 +60S H6 C13 H7 109.021 1.50 +60S C19 S16 C11 103.355 3.00 +60S C28 C17 N12 117.400 1.50 +60S C28 C17 C14 122.865 2.30 +60S N12 C17 C14 119.735 2.91 +60S C10 N20 C29 123.468 1.50 +60S C10 N20 H8 117.212 3.00 +60S C29 N20 H8 119.320 3.00 +60S C4 N22 H9 119.833 3.00 +60S C4 N22 H10 119.833 3.00 +60S H9 N22 H10 120.335 3.00 +60S N21 C23 C19 180.000 3.00 +60S N3 C27 H11 109.472 1.50 +60S N3 C27 H12 109.472 1.50 +60S N3 C27 H13 109.472 1.50 +60S H11 C27 H12 109.444 1.72 +60S H11 C27 H13 109.444 1.72 +60S H12 C27 H13 109.444 1.72 +60S C17 C28 H14 109.491 1.50 +60S C17 C28 H15 109.491 1.50 +60S C17 C28 H16 109.491 1.50 +60S H14 C28 H15 109.327 3.00 +60S H14 C28 H16 109.327 3.00 +60S H15 C28 H16 109.327 3.00 +60S N20 C29 H17 109.447 1.50 +60S N20 C29 H18 109.447 1.50 +60S N20 C29 H19 109.447 1.50 +60S H17 C29 H18 109.377 2.80 +60S H17 C29 H19 109.377 2.80 +60S H18 C29 H19 109.377 2.80 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -240,35 +296,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -60S sp3_sp3_22 C11 C1 C2 C15 -60.000 10.0 3 -60S sp2_sp3_32 C4 N6 C1 C11 120.000 10.0 6 -60S sp3_sp3_4 C11 C1 C13 N9 -60.000 10.0 3 -60S sp2_sp3_25 C18 C11 C1 C13 150.000 10.0 6 -60S const_19 C11 C18 C24 C19 0.000 10.0 2 -60S const_25 C23 C19 C24 C18 180.000 10.0 2 -60S const_28 C23 C19 S16 C11 180.000 10.0 2 -60S other_tor_1 N21 C23 C19 C24 90.000 10.0 1 -60S sp2_sp3_43 C5 N3 C27 H11 150.000 10.0 6 -60S sp2_sp3_4 C7 N9 C13 C1 180.000 10.0 6 -60S sp2_sp3_19 N12 C17 C28 H14 150.000 10.0 6 -60S sp2_sp3_16 O25 C5 C2 C1 180.000 10.0 6 -60S sp3_sp3_10 N9 C15 C2 C1 -60.000 10.0 3 -60S sp2_sp3_37 C10 N20 C29 H17 0.000 10.0 6 -60S sp2_sp2_8 N22 C4 N3 C27 0.000 5.0 2 -60S sp2_sp2_11 N22 C4 N6 C1 180.000 5.0 2 -60S sp2_sp2_21 N6 C4 N22 H9 180.000 5.0 2 -60S sp2_sp2_4 O25 C5 N3 C27 0.000 5.0 2 -60S const_31 N12 C7 N8 C10 0.000 10.0 2 -60S sp2_sp2_13 N12 C7 N9 C13 180.000 5.0 2 -60S const_sp2_sp2_2 N9 C7 N12 C17 180.000 5.0 2 -60S const_14 N20 C10 N8 C7 180.000 10.0 2 -60S sp2_sp2_17 C14 C10 N20 C29 180.000 5.0 2 -60S const_12 N20 C10 C14 F26 0.000 10.0 2 -60S const_15 S16 C11 C18 C24 0.000 10.0 2 -60S const_29 C18 C11 S16 C19 0.000 10.0 2 -60S const_sp2_sp2_4 C28 C17 N12 C7 180.000 5.0 2 -60S const_sp2_sp2_8 F26 C14 C17 C28 0.000 5.0 2 -60S sp2_sp3_7 C13 N9 C15 C2 0.000 10.0 6 +60S sp3_sp3_1 C11 C1 C2 C15 -60.000 10.0 3 +60S sp2_sp3_1 C4 N6 C1 C11 120.000 20.0 6 +60S sp3_sp3_2 C11 C1 C13 N9 -60.000 10.0 3 +60S sp2_sp3_2 C18 C11 C1 C13 150.000 20.0 6 +60S const_0 C11 C18 C24 C19 0.000 0.0 1 +60S const_1 C23 C19 C24 C18 180.000 0.0 1 +60S const_2 C23 C19 S16 C11 180.000 0.0 1 +60S sp2_sp3_3 C5 N3 C27 H11 150.000 20.0 6 +60S sp2_sp3_4 C7 N9 C13 C1 180.000 20.0 6 +60S sp2_sp3_5 N12 C17 C28 H14 150.000 20.0 6 +60S sp2_sp3_6 O25 C5 C2 C1 180.000 20.0 6 +60S sp3_sp3_3 N9 C15 C2 C1 -60.000 10.0 3 +60S sp2_sp3_7 C10 N20 C29 H17 0.000 20.0 6 +60S sp2_sp2_1 N22 C4 N3 C27 0.000 5.0 1 +60S sp2_sp2_2 N22 C4 N6 C1 180.000 5.0 1 +60S sp2_sp2_3 N6 C4 N22 H9 180.000 5.0 2 +60S sp2_sp2_4 O25 C5 N3 C27 0.000 5.0 1 +60S const_3 N12 C7 N8 C10 0.000 0.0 1 +60S sp2_sp2_5 N12 C7 N9 C13 180.000 5.0 2 +60S const_4 N9 C7 N12 C17 180.000 0.0 1 +60S const_5 N20 C10 N8 C7 180.000 0.0 1 +60S sp2_sp2_6 C14 C10 N20 C29 180.000 5.0 2 +60S const_6 N20 C10 C14 F26 0.000 0.0 1 +60S const_7 S16 C11 C18 C24 0.000 0.0 1 +60S const_8 C18 C11 S16 C19 0.000 0.0 1 +60S const_9 C28 C17 N12 C7 180.000 0.0 1 +60S const_10 F26 C14 C17 C28 0.000 0.0 1 +60S sp2_sp3_8 C13 N9 C15 C2 0.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -277,79 +333,110 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -60S chir_1 C1 N6 C11 C13 negative -60S chir_2 C2 C5 C1 C15 negative +60S chir_1 C1 N6 C11 C13 negative +60S chir_2 C2 C5 C1 C15 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -60S plan-1 C1 0.020 -60S plan-1 C11 0.020 -60S plan-1 C18 0.020 -60S plan-1 C19 0.020 -60S plan-1 C23 0.020 -60S plan-1 C24 0.020 -60S plan-1 H4 0.020 -60S plan-1 H5 0.020 -60S plan-1 S16 0.020 -60S plan-2 C10 0.020 -60S plan-2 C14 0.020 -60S plan-2 C17 0.020 -60S plan-2 C28 0.020 -60S plan-2 C7 0.020 -60S plan-2 F26 0.020 -60S plan-2 N12 0.020 -60S plan-2 N20 0.020 -60S plan-2 N8 0.020 -60S plan-2 N9 0.020 -60S plan-3 C4 0.020 -60S plan-3 N22 0.020 -60S plan-3 N3 0.020 -60S plan-3 N6 0.020 -60S plan-4 C2 0.020 -60S plan-4 C5 0.020 -60S plan-4 N3 0.020 -60S plan-4 O25 0.020 -60S plan-5 C27 0.020 -60S plan-5 C4 0.020 -60S plan-5 C5 0.020 -60S plan-5 N3 0.020 -60S plan-6 C1 0.020 -60S plan-6 C4 0.020 -60S plan-6 H20 0.020 -60S plan-6 N6 0.020 -60S plan-7 C13 0.020 -60S plan-7 C15 0.020 -60S plan-7 C7 0.020 -60S plan-7 N9 0.020 -60S plan-8 C10 0.020 -60S plan-8 C29 0.020 -60S plan-8 H8 0.020 -60S plan-8 N20 0.020 -60S plan-9 C4 0.020 -60S plan-9 H10 0.020 -60S plan-9 H9 0.020 -60S plan-9 N22 0.020 +60S plan-1 C1 0.020 +60S plan-1 C11 0.020 +60S plan-1 C18 0.020 +60S plan-1 C19 0.020 +60S plan-1 C23 0.020 +60S plan-1 C24 0.020 +60S plan-1 H4 0.020 +60S plan-1 H5 0.020 +60S plan-1 S16 0.020 +60S plan-2 C10 0.020 +60S plan-2 C14 0.020 +60S plan-2 C17 0.020 +60S plan-2 C28 0.020 +60S plan-2 C7 0.020 +60S plan-2 F26 0.020 +60S plan-2 N12 0.020 +60S plan-2 N20 0.020 +60S plan-2 N8 0.020 +60S plan-2 N9 0.020 +60S plan-3 C4 0.020 +60S plan-3 N22 0.020 +60S plan-3 N3 0.020 +60S plan-3 N6 0.020 +60S plan-4 C2 0.020 +60S plan-4 C5 0.020 +60S plan-4 N3 0.020 +60S plan-4 O25 0.020 +60S plan-5 C27 0.020 +60S plan-5 C4 0.020 +60S plan-5 C5 0.020 +60S plan-5 N3 0.020 +60S plan-6 C1 0.020 +60S plan-6 C4 0.020 +60S plan-6 H20 0.020 +60S plan-6 N6 0.020 +60S plan-7 C13 0.020 +60S plan-7 C15 0.020 +60S plan-7 C7 0.020 +60S plan-7 N9 0.020 +60S plan-8 C10 0.020 +60S plan-8 C29 0.020 +60S plan-8 H8 0.020 +60S plan-8 N20 0.020 +60S plan-9 C4 0.020 +60S plan-9 H10 0.020 +60S plan-9 H9 0.020 +60S plan-9 N22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +60S ring-1 C1 NO +60S ring-1 C2 NO +60S ring-1 C4 NO +60S ring-1 C5 NO +60S ring-1 N3 NO +60S ring-1 N6 NO +60S ring-2 C1 NO +60S ring-2 C2 NO +60S ring-2 C15 NO +60S ring-2 N9 NO +60S ring-2 C13 NO +60S ring-3 C11 YES +60S ring-3 C18 YES +60S ring-3 C19 YES +60S ring-3 C24 YES +60S ring-3 S16 YES +60S ring-4 C7 YES +60S ring-4 C10 YES +60S ring-4 N12 YES +60S ring-4 C14 YES +60S ring-4 N8 YES +60S ring-4 C17 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -60S SMILES ACDLabs 12.01 C32(C(CN(c1nc(NC)c(F)c(n1)C)C2)C(=O)N(\C(=N)N3)C)c4sc(cc4)C#N -60S InChI InChI 1.03 InChI=1S/C18H19FN8OS/c1-9-13(19)14(22-2)24-17(23-9)27-7-11-15(28)26(3)16(21)25-18(11,8-27)12-5-4-10(6-20)29-12/h4-5,11H,7-8H2,1-3H3,(H2,21,25)(H,22,23,24)/t11-,18-/m0/s1 -60S InChIKey InChI 1.03 ZGUINBOSNMEMBB-VOJFVSQTSA-N -60S SMILES_CANONICAL CACTVS 3.385 CNc1nc(nc(C)c1F)N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4sc(cc4)C#N -60S SMILES CACTVS 3.385 CNc1nc(nc(C)c1F)N2C[CH]3C(=O)N(C)C(=N)N[C]3(C2)c4sc(cc4)C#N -60S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "[H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3nc(c(c(n3)NC)F)C)c4ccc(s4)C#N" -60S SMILES "OpenEye OEToolkits" 2.0.4 Cc1c(c(nc(n1)N2CC3C(=O)N(C(=N)NC3(C2)c4ccc(s4)C#N)C)NC)F +60S SMILES ACDLabs 12.01 "C32(C(CN(c1nc(NC)c(F)c(n1)C)C2)C(=O)N(\C(=N)N3)C)c4sc(cc4)C#N" +60S InChI InChI 1.03 "InChI=1S/C18H19FN8OS/c1-9-13(19)14(22-2)24-17(23-9)27-7-11-15(28)26(3)16(21)25-18(11,8-27)12-5-4-10(6-20)29-12/h4-5,11H,7-8H2,1-3H3,(H2,21,25)(H,22,23,24)/t11-,18-/m0/s1" +60S InChIKey InChI 1.03 ZGUINBOSNMEMBB-VOJFVSQTSA-N +60S SMILES_CANONICAL CACTVS 3.385 "CNc1nc(nc(C)c1F)N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4sc(cc4)C#N" +60S SMILES CACTVS 3.385 "CNc1nc(nc(C)c1F)N2C[CH]3C(=O)N(C)C(=N)N[C]3(C2)c4sc(cc4)C#N" +60S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "[H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3nc(c(c(n3)NC)F)C)c4ccc(s4)C#N" +60S SMILES "OpenEye OEToolkits" 2.0.4 "Cc1c(c(nc(n1)N2CC3C(=O)N(C(=N)NC3(C2)c4ccc(s4)C#N)C)NC)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -60S acedrg 243 "dictionary generator" -60S acedrg_database 11 "data source" -60S rdkit 2017.03.2 "Chemoinformatics tool" -60S refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +60S acedrg 326 "dictionary generator" +60S acedrg_database 12 "data source" +60S rdkit 2023.03.3 "Chemoinformatics tool" +60S servalcat 0.4.120 'optimization tool' diff --git a/6/60U.cif b/6/60U.cif index f02df757c..66a18f492 100644 --- a/6/60U.cif +++ b/6/60U.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,134 +7,192 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -60U 60U 5-[(2E,4aR,7aR)-6-(4-ethoxy-5-fluoro-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile NON-POLYMER 51 30 . -# +60U 60U "5-[(2E,4aR,7aR)-6-(4-ethoxy-5-fluoro-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile" NON-POLYMER 51 30 . + data_comp_60U -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -60U C10 C CR5 0 22.709 10.594 20.564 -60U C11 C CR6 0 15.796 10.506 22.694 -60U C13 C CH2 0 20.320 9.956 21.053 -60U C14 C CH2 0 19.822 11.697 22.694 -60U C15 C CR6 0 15.336 9.556 21.792 -60U C17 C CR6 0 16.230 8.965 20.910 -60U C18 C CR15 0 22.749 11.361 19.435 -60U N3 N NR6 0 22.807 11.762 23.931 -60U C19 C CR5 0 24.772 10.195 19.266 -60U C22 C CSP 0 26.035 9.691 18.841 -60U C7 C CR6 0 17.922 10.245 21.840 -60U C1 C CT 0 21.636 10.535 21.602 -60U C2 C CH1 0 21.194 11.958 22.070 -60U C4 C CR6 0 22.660 10.401 23.899 -60U C5 C CR6 0 22.192 12.594 22.996 -60U N6 N NR6 0 22.059 9.808 22.801 -60U N8 N NRD6 0 17.083 10.856 22.731 -60U N9 N NR5 0 19.281 10.610 21.864 -60U N12 N NRD6 0 17.531 9.305 20.927 -60U S16 S S2 0 24.080 9.639 20.671 -60U N20 N NSP 0 27.117 9.439 18.514 -60U N21 N NH2 1 23.112 9.572 24.939 -60U C23 C CR15 0 23.944 11.141 18.674 -60U O24 O O 0 22.430 13.794 22.975 -60U F25 F F 0 14.030 9.221 21.783 -60U C26 C CH3 0 23.628 12.419 24.984 -60U O27 O O2 0 14.914 11.075 23.549 -60U C28 C CH3 0 15.809 7.931 19.906 -60U C29 C CH2 0 14.843 12.521 23.589 -60U C30 C CH3 0 13.599 12.895 24.337 -60U H1 H H 0 20.214 10.175 20.103 -60U H2 H H 0 20.296 8.983 21.162 -60U H3 H H 0 19.254 12.494 22.648 -60U H4 H H 0 19.902 11.418 23.630 -60U H5 H H 0 22.074 11.968 19.185 -60U H6 H H 0 21.053 12.537 21.277 -60U H21 H H 0 21.927 8.944 22.808 -60U H7 H H 0 22.797 9.677 25.752 -60U H8 H H 0 23.711 8.950 24.775 -60U H9 H H 0 24.149 11.583 17.866 -60U H10 H H 0 23.978 11.762 25.603 -60U H11 H H 0 23.079 13.054 25.471 -60U H12 H H 0 24.368 12.889 24.568 -60U H13 H H 0 14.948 8.174 19.530 -60U H14 H H 0 15.736 7.066 20.342 -60U H15 H H 0 16.466 7.877 19.194 -60U H16 H H 0 14.812 12.880 22.678 -60U H17 H H 0 15.634 12.879 24.041 -60U H18 H H 0 13.665 13.818 24.634 -60U H19 H H 0 13.495 12.314 25.108 -60U H20 H H 0 12.828 12.798 23.754 +60U C10 C1 C CR5 0 -2.528 0.745 1.310 +60U C11 C2 C CR6 0 4.045 0.566 -0.237 +60U C13 C3 C CH2 0 -0.099 0.422 0.531 +60U C14 C4 C CH2 0 -0.515 0.002 -1.831 +60U C15 C5 C CR6 0 4.540 0.419 -1.518 +60U C17 C6 C CR6 0 3.649 0.211 -2.555 +60U C18 C7 C CR15 0 -3.479 0.208 2.177 +60U N3 N1 N NH0 0 -3.209 -1.799 -1.225 +60U C19 C8 C CR5 0 -3.886 2.478 2.610 +60U C22 C9 C CSP 0 -4.427 3.683 3.142 +60U C7 C10 C CR6 0 1.906 0.303 -1.057 +60U C1 C11 C CT 0 -1.581 0.003 0.404 +60U C2 C12 C CH1 0 -1.840 0.298 -1.112 +60U C4 C13 C CR6 0 -2.475 -2.341 -0.082 +60U C5 C14 C CR6 0 -3.013 -0.483 -1.640 +60U N6 N2 N NH1 0 -1.716 -1.453 0.627 +60U N8 N3 N N20 0 2.733 0.509 -0.010 +60U N9 N4 N NH0 0 0.499 0.242 -0.799 +60U N12 N5 N N20 0 2.325 0.148 -2.326 +60U S16 S1 S S2 0 -2.623 2.462 1.432 +60U N20 N6 N NSP 0 -4.861 4.652 3.570 +60U N21 N7 N NH2 1 -2.515 -3.637 0.332 +60U C23 C15 C CR15 0 -4.232 1.182 2.901 +60U O24 O1 O O 0 -3.759 0.038 -2.452 +60U F25 F1 F F 0 5.874 0.479 -1.732 +60U C26 C16 C CH3 0 -4.207 -2.602 -1.964 +60U O27 O2 O O 0 4.953 0.770 0.751 +60U C28 C17 C CH3 0 4.106 0.039 -3.973 +60U C29 C18 C CH2 0 4.508 0.926 2.125 +60U C30 C19 C CH3 0 5.725 1.106 2.976 +60U H1 H1 H H 0 0.351 -0.143 1.194 +60U H2 H2 H H 0 -0.025 1.354 0.817 +60U H3 H3 H H 0 -0.482 -0.926 -2.146 +60U H4 H4 H H 0 -0.388 0.602 -2.596 +60U H5 H5 H H 0 -3.616 -0.718 2.283 +60U H6 H6 H H 0 -2.021 1.263 -1.208 +60U H21 H21 H H 0 -1.277 -1.777 1.315 +60U H7 H7 H H 0 -2.961 -4.258 -0.075 +60U H8 H8 H H 0 -2.074 -3.871 1.046 +60U H9 H9 H H 0 -4.906 0.960 3.524 +60U H10 H10 H H 0 -4.040 -3.544 -1.835 +60U H11 H11 H H 0 -4.152 -2.406 -2.914 +60U H12 H12 H H 0 -5.098 -2.386 -1.642 +60U H13 H13 H H 0 4.853 0.630 -4.148 +60U H14 H14 H H 0 3.380 0.254 -4.579 +60U H15 H15 H H 0 4.382 -0.879 -4.115 +60U H16 H16 H H 0 4.011 0.132 2.412 +60U H17 H17 H H 0 3.922 1.706 2.204 +60U H18 H18 H H 0 5.460 1.216 3.903 +60U H19 H19 H H 0 6.211 1.894 2.684 +60U H20 H20 H H 0 6.297 0.326 2.894 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +60U C10 C[5a](C[5,6]C[5,6]C[5]N[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<2>,1|C<4>,1|N<3>,2|C<3>,5|H<1>} +60U C11 C[6a](C[6a]C[6a]F)(N[6a]C[6a])(OC){1|C<4>,1|N<2>,1|N<3>} +60U C13 C[5](C[5,6]C[5,6]C[5a]N[6])(N[5]C[6a]C[5])(H)2{1|S<2>,2|N<2>,3|C<3>,4|H<1>} +60U C14 C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(H)2{1|C<3>,1|O<1>,2|H<1>,2|N<2>,2|N<3>} +60U C15 C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(F){1|C<3>} +60U C17 C[6a](C[6a]C[6a]F)(N[6a]C[6a])(CH3){1|N<2>,1|N<3>,1|O<2>} +60U C18 C[5a](C[5a]C[5,6]S[5a])(C[5a]C[5a]H)(H){1|C<2>,1|N<3>,2|C<4>} +60U N3 N[6](C[6]C[5,6]O)(C[6]N[6]N)(CH3){2|C<4>,2|H<1>} +60U C19 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN){1|C<4>,1|H<1>} +60U C22 C(C[5a]C[5a]S[5a])(N) +60U C7 C[6a](N[6a]C[6a])2(N[5]C[5]2){1|C<3>,1|O<2>,3|C<4>,4|H<1>} +60U C1 C[5,6](C[5,6]C[5]C[6]H)(C[5a]C[5a]S[5a])(C[5]N[5]HH)(N[6]C[6]H){1|O<1>,2|N<3>,3|C<3>,3|H<1>} +60U C2 C[5,6](C[5,6]C[5a]C[5]N[6])(C[5]N[5]HH)(C[6]N[6]O)(H){1|C<4>,1|S<2>,3|C<3>,3|H<1>} +60U C4 C[6](N[6]C[5,6]H)(N[6]C[6]C)(NHH){1|C<3>,1|O<1>,2|C<4>} +60U C5 C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6]C)(O){1|C<3>,1|C<4>,2|H<1>,3|N<3>} +60U N6 N[6](C[5,6]C[5,6]C[5a]C[5])(C[6]N[6]N)(H){1|N<3>,1|S<2>,2|C<3>,2|C<4>,3|H<1>} +60U N8 N[6a](C[6a]N[6a]N[5])(C[6a]C[6a]O){1|C<3>,1|F<1>,2|C<4>} +60U N9 N[5](C[5]C[5,6]HH)2(C[6a]N[6a]2){1|H<1>,1|N<3>,4|C<3>} +60U N12 N[6a](C[6a]N[6a]N[5])(C[6a]C[6a]C){1|C<3>,1|F<1>,2|C<4>} +60U S16 S[5a](C[5a]C[5,6]C[5a])(C[5a]C[5a]C){1|N<3>,2|C<4>,2|H<1>} +60U N20 N(CC[5a]) +60U N21 N(C[6]N[6]2)(H)2 +60U C23 C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>} +60U O24 O(C[6]C[5,6]N[6]) +60U F25 F(C[6a]C[6a]2) +60U C26 C(N[6]C[6]2)(H)3 +60U O27 O(C[6a]C[6a]N[6a])(CCHH) +60U C28 C(C[6a]C[6a]N[6a])(H)3 +60U C29 C(OC[6a])(CH3)(H)2 +60U C30 C(CHHO)(H)3 +60U H1 H(C[5]C[5,6]N[5]H) +60U H2 H(C[5]C[5,6]N[5]H) +60U H3 H(C[5]C[5,6]N[5]H) +60U H4 H(C[5]C[5,6]N[5]H) +60U H5 H(C[5a]C[5a]2) +60U H6 H(C[5,6]C[5,6]C[5]C[6]) +60U H21 H(N[6]C[5,6]C[6]) +60U H7 H(NC[6]H) +60U H8 H(NC[6]H) +60U H9 H(C[5a]C[5a]2) +60U H10 H(CN[6]HH) +60U H11 H(CN[6]HH) +60U H12 H(CN[6]HH) +60U H13 H(CC[6a]HH) +60U H14 H(CC[6a]HH) +60U H15 H(CC[6a]HH) +60U H16 H(CCHO) +60U H17 H(CCHO) +60U H18 H(CCHH) +60U H19 H(CCHH) +60U H20 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -60U C18 C23 SINGLE y 1.393 0.0200 1.393 0.0200 -60U C19 C23 DOUBLE y 1.385 0.0125 1.385 0.0125 -60U C10 C18 DOUBLE y 1.344 0.0196 1.344 0.0196 -60U C17 C28 SINGLE n 1.500 0.0100 1.500 0.0100 -60U C22 N20 TRIPLE n 1.149 0.0200 1.149 0.0200 -60U C19 C22 SINGLE n 1.425 0.0143 1.425 0.0143 -60U C19 S16 SINGLE y 1.695 0.0200 1.695 0.0200 -60U C10 S16 SINGLE y 1.695 0.0200 1.695 0.0200 -60U C10 C1 SINGLE n 1.490 0.0100 1.490 0.0100 -60U C17 N12 DOUBLE y 1.341 0.0100 1.341 0.0100 -60U C7 N12 SINGLE y 1.361 0.0128 1.361 0.0128 -60U C15 C17 SINGLE y 1.369 0.0200 1.369 0.0200 -60U C13 C1 SINGLE n 1.537 0.0100 1.537 0.0100 -60U C13 N9 SINGLE n 1.470 0.0105 1.470 0.0105 -60U C1 C2 SINGLE n 1.558 0.0129 1.558 0.0129 -60U C1 N6 SINGLE n 1.461 0.0100 1.461 0.0100 -60U C7 N9 SINGLE n 1.390 0.0200 1.390 0.0200 -60U C7 N8 DOUBLE y 1.361 0.0128 1.361 0.0128 -60U C14 N9 SINGLE n 1.470 0.0105 1.470 0.0105 -60U C15 F25 SINGLE n 1.348 0.0100 1.348 0.0100 -60U C11 C15 DOUBLE y 1.382 0.0108 1.382 0.0108 -60U C14 C2 SINGLE n 1.531 0.0175 1.531 0.0175 -60U C2 C5 SINGLE n 1.500 0.0100 1.500 0.0100 -60U C11 N8 SINGLE y 1.328 0.0117 1.328 0.0117 -60U C11 O27 SINGLE n 1.352 0.0100 1.352 0.0100 -60U C4 N6 SINGLE n 1.370 0.0200 1.370 0.0200 -60U C5 O24 DOUBLE n 1.222 0.0130 1.222 0.0130 -60U N3 C5 SINGLE n 1.376 0.0151 1.376 0.0151 -60U O27 C29 SINGLE n 1.446 0.0106 1.446 0.0106 -60U C29 C30 SINGLE n 1.498 0.0164 1.498 0.0164 -60U N3 C4 SINGLE n 1.361 0.0100 1.361 0.0100 -60U C4 N21 DOUBLE n 1.401 0.0200 1.401 0.0200 -60U N3 C26 SINGLE n 1.476 0.0147 1.476 0.0147 -60U C13 H1 SINGLE n 1.089 0.0100 0.980 0.0174 -60U C13 H2 SINGLE n 1.089 0.0100 0.980 0.0174 -60U C14 H3 SINGLE n 1.089 0.0100 0.980 0.0174 -60U C14 H4 SINGLE n 1.089 0.0100 0.980 0.0174 -60U C18 H5 SINGLE n 1.082 0.0130 0.942 0.0153 -60U C2 H6 SINGLE n 1.089 0.0100 0.993 0.0100 -60U N6 H21 SINGLE n 1.016 0.0100 0.874 0.0200 -60U N21 H7 SINGLE n 1.016 0.0100 0.879 0.0200 -60U N21 H8 SINGLE n 1.016 0.0100 0.879 0.0200 -60U C23 H9 SINGLE n 1.082 0.0130 0.944 0.0130 -60U C26 H10 SINGLE n 1.089 0.0100 0.970 0.0158 -60U C26 H11 SINGLE n 1.089 0.0100 0.970 0.0158 -60U C26 H12 SINGLE n 1.089 0.0100 0.970 0.0158 -60U C28 H13 SINGLE n 1.089 0.0100 0.971 0.0138 -60U C28 H14 SINGLE n 1.089 0.0100 0.971 0.0138 -60U C28 H15 SINGLE n 1.089 0.0100 0.971 0.0138 -60U C29 H16 SINGLE n 1.089 0.0100 0.979 0.0127 -60U C29 H17 SINGLE n 1.089 0.0100 0.979 0.0127 -60U C30 H18 SINGLE n 1.089 0.0100 0.971 0.0156 -60U C30 H19 SINGLE n 1.089 0.0100 0.971 0.0156 -60U C30 H20 SINGLE n 1.089 0.0100 0.971 0.0156 +60U C18 C23 SINGLE y 1.410 0.0200 1.410 0.0200 +60U C19 C23 DOUBLE y 1.374 0.0200 1.374 0.0200 +60U C10 C18 DOUBLE y 1.368 0.0200 1.368 0.0200 +60U C17 C28 SINGLE n 1.499 0.0100 1.499 0.0100 +60U C22 N20 TRIPLE n 1.145 0.0100 1.145 0.0100 +60U C19 C22 SINGLE n 1.424 0.0100 1.424 0.0100 +60U C19 S16 SINGLE y 1.733 0.0100 1.733 0.0100 +60U C10 S16 SINGLE y 1.720 0.0174 1.720 0.0174 +60U C10 C1 SINGLE n 1.495 0.0116 1.495 0.0116 +60U C17 N12 DOUBLE y 1.345 0.0100 1.345 0.0100 +60U C7 N12 SINGLE y 1.342 0.0127 1.342 0.0127 +60U C15 C17 SINGLE y 1.382 0.0106 1.382 0.0106 +60U C13 C1 SINGLE n 1.540 0.0100 1.540 0.0100 +60U C13 N9 SINGLE n 1.464 0.0125 1.464 0.0125 +60U C1 C2 SINGLE n 1.559 0.0122 1.559 0.0122 +60U C1 N6 SINGLE n 1.458 0.0169 1.458 0.0169 +60U C7 N9 SINGLE n 1.397 0.0200 1.397 0.0200 +60U C7 N8 DOUBLE y 1.344 0.0167 1.344 0.0167 +60U C14 N9 SINGLE n 1.464 0.0128 1.464 0.0128 +60U C15 F25 SINGLE n 1.353 0.0100 1.353 0.0100 +60U C11 C15 DOUBLE y 1.382 0.0119 1.382 0.0119 +60U C14 C2 SINGLE n 1.532 0.0163 1.532 0.0163 +60U C2 C5 SINGLE n 1.502 0.0100 1.502 0.0100 +60U C11 N8 SINGLE y 1.330 0.0121 1.330 0.0121 +60U C11 O27 SINGLE n 1.352 0.0100 1.352 0.0100 +60U C4 N6 SINGLE n 1.336 0.0200 1.336 0.0200 +60U C5 O24 DOUBLE n 1.215 0.0131 1.215 0.0131 +60U N3 C5 SINGLE n 1.377 0.0113 1.377 0.0113 +60U O27 C29 SINGLE n 1.450 0.0100 1.450 0.0100 +60U C29 C30 SINGLE n 1.496 0.0200 1.496 0.0200 +60U N3 C4 SINGLE n 1.398 0.0200 1.398 0.0200 +60U C4 N21 DOUBLE n 1.330 0.0197 1.330 0.0197 +60U N3 C26 SINGLE n 1.470 0.0100 1.470 0.0100 +60U C13 H1 SINGLE n 1.092 0.0100 0.980 0.0188 +60U C13 H2 SINGLE n 1.092 0.0100 0.980 0.0188 +60U C14 H3 SINGLE n 1.092 0.0100 0.980 0.0188 +60U C14 H4 SINGLE n 1.092 0.0100 0.980 0.0188 +60U C18 H5 SINGLE n 1.085 0.0150 0.943 0.0157 +60U C2 H6 SINGLE n 1.092 0.0100 0.987 0.0171 +60U N6 H21 SINGLE n 1.013 0.0120 0.875 0.0200 +60U N21 H7 SINGLE n 1.013 0.0120 0.871 0.0200 +60U N21 H8 SINGLE n 1.013 0.0120 0.871 0.0200 +60U C23 H9 SINGLE n 1.085 0.0150 0.944 0.0107 +60U C26 H10 SINGLE n 1.092 0.0100 0.971 0.0200 +60U C26 H11 SINGLE n 1.092 0.0100 0.971 0.0200 +60U C26 H12 SINGLE n 1.092 0.0100 0.971 0.0200 +60U C28 H13 SINGLE n 1.092 0.0100 0.969 0.0191 +60U C28 H14 SINGLE n 1.092 0.0100 0.969 0.0191 +60U C28 H15 SINGLE n 1.092 0.0100 0.969 0.0191 +60U C29 H16 SINGLE n 1.092 0.0100 0.979 0.0131 +60U C29 H17 SINGLE n 1.092 0.0100 0.979 0.0131 +60U C30 H18 SINGLE n 1.092 0.0100 0.971 0.0156 +60U C30 H19 SINGLE n 1.092 0.0100 0.971 0.0156 +60U C30 H20 SINGLE n 1.092 0.0100 0.971 0.0156 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -143,101 +200,102 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -60U C18 C10 S16 108.361 3.00 -60U C18 C10 C1 130.015 2.40 -60U S16 C10 C1 121.624 3.00 -60U C15 C11 N8 120.681 1.50 -60U C15 C11 O27 118.986 1.50 -60U N8 C11 O27 120.333 2.62 -60U C1 C13 N9 102.804 1.50 -60U C1 C13 H1 110.336 1.62 -60U C1 C13 H2 110.336 1.62 -60U N9 C13 H1 111.070 1.50 -60U N9 C13 H2 111.070 1.50 -60U H1 C13 H2 108.986 1.50 -60U N9 C14 C2 102.804 1.50 -60U N9 C14 H3 111.070 1.50 -60U N9 C14 H4 111.070 1.50 -60U C2 C14 H3 111.508 1.50 -60U C2 C14 H4 111.508 1.50 -60U H3 C14 H4 109.039 1.50 -60U C17 C15 F25 121.045 1.65 -60U C17 C15 C11 119.194 1.50 -60U F25 C15 C11 119.762 1.50 -60U C28 C17 N12 117.067 1.50 -60U C28 C17 C15 122.695 1.50 -60U N12 C17 C15 120.238 1.50 -60U C23 C18 C10 107.685 1.50 -60U C23 C18 H5 126.000 1.50 -60U C10 C18 H5 126.316 1.50 -60U C5 N3 C4 122.258 2.15 -60U C5 N3 C26 117.411 1.50 -60U C4 N3 C26 120.331 1.50 -60U C23 C19 C22 130.594 2.67 -60U C23 C19 S16 108.361 3.00 -60U C22 C19 S16 121.044 3.00 -60U N20 C22 C19 178.257 1.50 -60U N12 C7 N9 117.114 1.50 -60U N12 C7 N8 125.773 1.78 -60U N9 C7 N8 117.114 1.50 -60U C10 C1 C13 115.058 2.94 -60U C10 C1 C2 115.058 2.94 -60U C10 C1 N6 113.333 2.80 -60U C13 C1 C2 102.638 2.08 -60U C13 C1 N6 111.306 3.00 -60U C2 C1 N6 109.653 2.87 -60U C1 C2 C14 102.638 2.08 -60U C1 C2 C5 112.393 3.00 -60U C1 C2 H6 109.946 2.14 -60U C14 C2 C5 117.066 3.00 -60U C14 C2 H6 108.225 1.50 -60U C5 C2 H6 110.631 1.50 -60U N6 C4 N3 118.400 2.84 -60U N6 C4 N21 119.824 1.58 -60U N3 C4 N21 121.776 1.50 -60U C2 C5 O24 123.546 1.55 -60U C2 C5 N3 116.152 1.83 -60U O24 C5 N3 120.301 1.50 -60U C1 N6 C4 122.140 3.00 -60U C1 N6 H21 118.346 2.73 -60U C4 N6 H21 119.514 1.50 -60U C7 N8 C11 116.673 1.50 -60U C13 N9 C7 123.667 2.19 -60U C13 N9 C14 112.667 1.50 -60U C7 N9 C14 123.667 2.19 -60U C17 N12 C7 117.442 1.50 -60U C19 S16 C10 108.361 3.00 -60U C4 N21 H7 119.948 1.50 -60U C4 N21 H8 119.948 1.50 -60U H7 N21 H8 120.105 1.81 -60U C18 C23 C19 107.232 1.50 -60U C18 C23 H9 125.483 1.50 -60U C19 C23 H9 127.285 2.63 -60U N3 C26 H10 109.481 1.50 -60U N3 C26 H11 109.481 1.50 -60U N3 C26 H12 109.481 1.50 -60U H10 C26 H11 109.428 1.50 -60U H10 C26 H12 109.428 1.50 -60U H11 C26 H12 109.428 1.50 -60U C11 O27 C29 117.327 1.50 -60U C17 C28 H13 109.614 1.50 -60U C17 C28 H14 109.614 1.50 -60U C17 C28 H15 109.614 1.50 -60U H13 C28 H14 109.339 1.66 -60U H13 C28 H15 109.339 1.66 -60U H14 C28 H15 109.339 1.66 -60U O27 C29 C30 107.413 1.50 -60U O27 C29 H16 109.638 1.50 -60U O27 C29 H17 109.638 1.50 -60U C30 C29 H16 110.271 1.50 -60U C30 C29 H17 110.271 1.50 -60U H16 C29 H17 108.599 1.50 -60U C29 C30 H18 109.553 1.50 -60U C29 C30 H19 109.553 1.50 -60U C29 C30 H20 109.553 1.50 -60U H18 C30 H19 109.410 1.50 -60U H18 C30 H20 109.410 1.50 -60U H19 C30 H20 109.410 1.50 +60U C18 C10 S16 108.981 2.01 +60U C18 C10 C1 127.729 3.00 +60U S16 C10 C1 123.290 3.00 +60U C15 C11 N8 121.472 1.50 +60U C15 C11 O27 118.467 1.50 +60U N8 C11 O27 120.060 3.00 +60U C1 C13 N9 102.684 3.00 +60U C1 C13 H1 110.336 2.67 +60U C1 C13 H2 110.336 2.67 +60U N9 C13 H1 111.135 1.50 +60U N9 C13 H2 111.135 1.50 +60U H1 C13 H2 109.021 1.50 +60U N9 C14 C2 102.684 3.00 +60U N9 C14 H3 111.135 1.50 +60U N9 C14 H4 111.135 1.50 +60U C2 C14 H3 111.326 1.50 +60U C2 C14 H4 111.326 1.50 +60U H3 C14 H4 109.089 1.50 +60U C17 C15 F25 121.639 1.98 +60U C17 C15 C11 118.438 1.50 +60U F25 C15 C11 119.923 1.50 +60U C28 C17 N12 117.362 1.50 +60U C28 C17 C15 122.828 2.30 +60U N12 C17 C15 119.810 2.91 +60U C23 C18 C10 107.716 3.00 +60U C23 C18 H5 126.018 2.30 +60U C10 C18 H5 126.265 2.83 +60U C5 N3 C4 121.168 3.00 +60U C5 N3 C26 118.036 1.50 +60U C4 N3 C26 120.796 1.51 +60U C23 C19 C22 128.275 1.50 +60U C23 C19 S16 109.374 1.50 +60U C22 C19 S16 122.351 1.50 +60U N20 C22 C19 180.000 3.00 +60U N12 C7 N9 116.755 3.00 +60U N12 C7 N8 126.491 3.00 +60U N9 C7 N8 116.755 3.00 +60U C10 C1 C13 114.955 3.00 +60U C10 C1 C2 113.804 1.50 +60U C10 C1 N6 112.904 3.00 +60U C13 C1 C2 102.599 3.00 +60U C13 C1 N6 111.606 3.00 +60U C2 C1 N6 109.947 3.00 +60U C1 C2 C14 102.599 3.00 +60U C1 C2 C5 112.188 3.00 +60U C1 C2 H6 108.541 2.44 +60U C14 C2 C5 115.040 3.00 +60U C14 C2 H6 108.413 1.50 +60U C5 C2 H6 110.338 1.56 +60U N6 C4 N3 118.047 3.00 +60U N6 C4 N21 121.097 1.50 +60U N3 C4 N21 120.856 2.41 +60U C2 C5 O24 122.817 1.80 +60U C2 C5 N3 116.666 3.00 +60U O24 C5 N3 120.517 1.50 +60U C1 N6 C4 122.493 3.00 +60U C1 N6 H21 118.394 3.00 +60U C4 N6 H21 119.113 3.00 +60U C7 N8 C11 117.460 1.65 +60U C13 N9 C7 123.442 3.00 +60U C13 N9 C14 113.117 1.50 +60U C7 N9 C14 123.442 3.00 +60U C17 N12 C7 116.328 1.50 +60U C19 S16 C10 103.355 3.00 +60U C4 N21 H7 119.833 3.00 +60U C4 N21 H8 119.833 3.00 +60U H7 N21 H8 120.335 3.00 +60U C18 C23 C19 110.573 3.00 +60U C18 C23 H9 125.652 2.30 +60U C19 C23 H9 123.775 1.50 +60U N3 C26 H10 109.472 1.50 +60U N3 C26 H11 109.472 1.50 +60U N3 C26 H12 109.472 1.50 +60U H10 C26 H11 109.444 1.72 +60U H10 C26 H12 109.444 1.72 +60U H11 C26 H12 109.444 1.72 +60U C11 O27 C29 117.442 1.50 +60U C17 C28 H13 109.491 1.50 +60U C17 C28 H14 109.491 1.50 +60U C17 C28 H15 109.491 1.50 +60U H13 C28 H14 109.327 3.00 +60U H13 C28 H15 109.327 3.00 +60U H14 C28 H15 109.327 3.00 +60U O27 C29 C30 107.525 3.00 +60U O27 C29 H16 110.094 1.50 +60U O27 C29 H17 110.094 1.50 +60U C30 C29 H16 110.187 1.50 +60U C30 C29 H17 110.187 1.50 +60U H16 C29 H17 108.501 1.50 +60U C29 C30 H18 109.543 1.50 +60U C29 C30 H19 109.543 1.50 +60U C29 C30 H20 109.543 1.50 +60U H18 C30 H19 109.425 1.50 +60U H18 C30 H20 109.425 1.50 +60U H19 C30 H20 109.425 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -248,36 +306,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -60U sp2_sp3_25 C18 C10 C1 C13 150.000 10.0 6 -60U const_29 C18 C10 S16 C19 0.000 10.0 2 -60U const_sp2_sp2_1 S16 C10 C18 C23 0.000 5.0 2 -60U const_27 N12 C7 N8 C11 0.000 10.0 2 -60U sp2_sp2_9 N12 C7 N9 C13 180.000 5.0 2 -60U const_26 N9 C7 N12 C17 180.000 10.0 2 -60U sp3_sp3_13 C10 C1 C2 C14 180.000 10.0 3 -60U sp2_sp3_14 C4 N6 C1 C10 120.000 10.0 6 -60U sp2_sp3_10 O24 C5 C2 C1 180.000 10.0 6 -60U sp2_sp2_7 N21 C4 N6 C1 180.000 5.0 2 -60U sp2_sp2_19 N6 C4 N21 H7 180.000 5.0 2 -60U const_32 O27 C11 N8 C7 180.000 10.0 2 -60U sp2_sp2_13 C15 C11 O27 C29 180.000 5.0 2 -60U const_18 O27 C11 C15 F25 0.000 10.0 2 -60U sp3_sp3_28 C30 C29 O27 C11 180.000 10.0 3 -60U sp3_sp3_31 O27 C29 C30 H18 180.000 10.0 3 -60U sp3_sp3_4 C10 C1 C13 N9 -60.000 10.0 3 -60U sp2_sp3_34 C7 N9 C13 C1 180.000 10.0 6 -60U sp3_sp3_19 N9 C14 C2 C1 60.000 10.0 3 -60U sp2_sp3_1 C13 N9 C14 C2 0.000 10.0 6 -60U const_22 F25 C15 C17 C28 0.000 10.0 2 -60U const_24 C28 C17 N12 C7 180.000 10.0 2 -60U sp2_sp3_19 N12 C17 C28 H13 150.000 10.0 6 -60U const_sp2_sp2_5 C10 C18 C23 C19 0.000 5.0 2 -60U sp2_sp2_18 N21 C4 N3 C26 0.000 5.0 2 -60U sp2_sp2_4 O24 C5 N3 C26 0.000 5.0 2 -60U sp2_sp3_37 C5 N3 C26 H10 150.000 10.0 6 -60U const_14 C22 C19 S16 C10 180.000 10.0 2 -60U const_11 C22 C19 C23 C18 180.000 10.0 2 -60U other_tor_1 N20 C22 C19 C23 90.000 10.0 1 +60U sp2_sp3_1 C18 C10 C1 C13 150.000 20.0 6 +60U const_0 C18 C10 S16 C19 0.000 0.0 1 +60U const_1 S16 C10 C18 C23 0.000 0.0 1 +60U const_2 N12 C7 N8 C11 0.000 0.0 1 +60U sp2_sp2_1 N12 C7 N9 C13 180.000 5.0 2 +60U const_3 N9 C7 N12 C17 180.000 0.0 1 +60U sp3_sp3_1 C10 C1 C2 C14 180.000 10.0 3 +60U sp2_sp3_2 C4 N6 C1 C10 120.000 20.0 6 +60U sp2_sp3_3 O24 C5 C2 C1 180.000 20.0 6 +60U sp2_sp2_2 N21 C4 N6 C1 180.000 5.0 1 +60U sp2_sp2_3 N6 C4 N21 H7 180.000 5.0 2 +60U const_4 O27 C11 N8 C7 180.000 0.0 1 +60U sp2_sp2_4 C15 C11 O27 C29 180.000 5.0 2 +60U const_5 O27 C11 C15 F25 0.000 0.0 1 +60U sp2_sp3_4 C30 C29 O27 C11 180.000 20.0 3 +60U sp3_sp3_2 O27 C29 C30 H18 180.000 10.0 3 +60U sp3_sp3_3 C10 C1 C13 N9 -60.000 10.0 3 +60U sp2_sp3_5 C7 N9 C13 C1 180.000 20.0 6 +60U sp3_sp3_4 N9 C14 C2 C1 60.000 10.0 3 +60U sp2_sp3_6 C13 N9 C14 C2 0.000 20.0 6 +60U const_6 F25 C15 C17 C28 0.000 0.0 1 +60U const_7 C28 C17 N12 C7 180.000 0.0 1 +60U sp2_sp3_7 N12 C17 C28 H13 150.000 20.0 6 +60U const_8 C10 C18 C23 C19 0.000 0.0 1 +60U sp2_sp2_5 N21 C4 N3 C26 0.000 5.0 1 +60U sp2_sp2_6 O24 C5 N3 C26 0.000 5.0 1 +60U sp2_sp3_8 C5 N3 C26 H10 150.000 20.0 6 +60U const_9 C22 C19 S16 C10 180.000 0.0 1 +60U const_10 C22 C19 C23 C18 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -286,75 +344,106 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -60U chir_1 C1 N6 C10 C13 negative -60U chir_2 C2 C5 C1 C14 negative +60U chir_1 C1 N6 C10 C13 negative +60U chir_2 C2 C5 C1 C14 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -60U plan-1 C1 0.020 -60U plan-1 C10 0.020 -60U plan-1 C18 0.020 -60U plan-1 C19 0.020 -60U plan-1 C22 0.020 -60U plan-1 C23 0.020 -60U plan-1 H5 0.020 -60U plan-1 H9 0.020 -60U plan-1 S16 0.020 -60U plan-2 C11 0.020 -60U plan-2 C15 0.020 -60U plan-2 C17 0.020 -60U plan-2 C28 0.020 -60U plan-2 C7 0.020 -60U plan-2 F25 0.020 -60U plan-2 N12 0.020 -60U plan-2 N8 0.020 -60U plan-2 N9 0.020 -60U plan-2 O27 0.020 -60U plan-3 C26 0.020 -60U plan-3 C4 0.020 -60U plan-3 C5 0.020 -60U plan-3 N3 0.020 -60U plan-4 C4 0.020 -60U plan-4 N21 0.020 -60U plan-4 N3 0.020 -60U plan-4 N6 0.020 -60U plan-5 C2 0.020 -60U plan-5 C5 0.020 -60U plan-5 N3 0.020 -60U plan-5 O24 0.020 -60U plan-6 C1 0.020 -60U plan-6 C4 0.020 -60U plan-6 H21 0.020 -60U plan-6 N6 0.020 -60U plan-7 C13 0.020 -60U plan-7 C14 0.020 -60U plan-7 C7 0.020 -60U plan-7 N9 0.020 -60U plan-8 C4 0.020 -60U plan-8 H7 0.020 -60U plan-8 H8 0.020 -60U plan-8 N21 0.020 +60U plan-1 C1 0.020 +60U plan-1 C10 0.020 +60U plan-1 C18 0.020 +60U plan-1 C19 0.020 +60U plan-1 C22 0.020 +60U plan-1 C23 0.020 +60U plan-1 H5 0.020 +60U plan-1 H9 0.020 +60U plan-1 S16 0.020 +60U plan-2 C11 0.020 +60U plan-2 C15 0.020 +60U plan-2 C17 0.020 +60U plan-2 C28 0.020 +60U plan-2 C7 0.020 +60U plan-2 F25 0.020 +60U plan-2 N12 0.020 +60U plan-2 N8 0.020 +60U plan-2 N9 0.020 +60U plan-2 O27 0.020 +60U plan-3 C26 0.020 +60U plan-3 C4 0.020 +60U plan-3 C5 0.020 +60U plan-3 N3 0.020 +60U plan-4 C4 0.020 +60U plan-4 N21 0.020 +60U plan-4 N3 0.020 +60U plan-4 N6 0.020 +60U plan-5 C2 0.020 +60U plan-5 C5 0.020 +60U plan-5 N3 0.020 +60U plan-5 O24 0.020 +60U plan-6 C1 0.020 +60U plan-6 C4 0.020 +60U plan-6 H21 0.020 +60U plan-6 N6 0.020 +60U plan-7 C13 0.020 +60U plan-7 C14 0.020 +60U plan-7 C7 0.020 +60U plan-7 N9 0.020 +60U plan-8 C4 0.020 +60U plan-8 H7 0.020 +60U plan-8 H8 0.020 +60U plan-8 N21 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +60U ring-1 C10 YES +60U ring-1 C18 YES +60U ring-1 C19 YES +60U ring-1 S16 YES +60U ring-1 C23 YES +60U ring-2 C11 YES +60U ring-2 C15 YES +60U ring-2 C17 YES +60U ring-2 C7 YES +60U ring-2 N8 YES +60U ring-2 N12 YES +60U ring-3 N3 NO +60U ring-3 C1 NO +60U ring-3 C2 NO +60U ring-3 C4 NO +60U ring-3 C5 NO +60U ring-3 N6 NO +60U ring-4 C13 NO +60U ring-4 C14 NO +60U ring-4 C1 NO +60U ring-4 C2 NO +60U ring-4 N9 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -60U SMILES ACDLabs 12.01 c1(sc(C#N)cc1)C23CN(CC2C(N(C)\C(=N)N3)=O)c4nc(OCC)c(F)c(n4)C -60U InChI InChI 1.03 InChI=1S/C19H20FN7O2S/c1-4-29-15-14(20)10(2)23-18(24-15)27-8-12-16(28)26(3)17(22)25-19(12,9-27)13-6-5-11(7-21)30-13/h5-6,12H,4,8-9H2,1-3H3,(H2,22,25)/t12-,19-/m0/s1 -60U InChIKey InChI 1.03 NAIWJSDALLQSJO-BUXKBTBVSA-N -60U SMILES_CANONICAL CACTVS 3.385 CCOc1nc(nc(C)c1F)N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4sc(cc4)C#N -60U SMILES CACTVS 3.385 CCOc1nc(nc(C)c1F)N2C[CH]3C(=O)N(C)C(=N)N[C]3(C2)c4sc(cc4)C#N -60U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "[H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3nc(c(c(n3)OCC)F)C)c4ccc(s4)C#N" -60U SMILES "OpenEye OEToolkits" 2.0.4 CCOc1c(c(nc(n1)N2CC3C(=O)N(C(=N)NC3(C2)c4ccc(s4)C#N)C)C)F +60U SMILES ACDLabs 12.01 "c1(sc(C#N)cc1)C23CN(CC2C(N(C)\C(=N)N3)=O)c4nc(OCC)c(F)c(n4)C" +60U InChI InChI 1.03 "InChI=1S/C19H20FN7O2S/c1-4-29-15-14(20)10(2)23-18(24-15)27-8-12-16(28)26(3)17(22)25-19(12,9-27)13-6-5-11(7-21)30-13/h5-6,12H,4,8-9H2,1-3H3,(H2,22,25)/t12-,19-/m0/s1" +60U InChIKey InChI 1.03 NAIWJSDALLQSJO-BUXKBTBVSA-N +60U SMILES_CANONICAL CACTVS 3.385 "CCOc1nc(nc(C)c1F)N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4sc(cc4)C#N" +60U SMILES CACTVS 3.385 "CCOc1nc(nc(C)c1F)N2C[CH]3C(=O)N(C)C(=N)N[C]3(C2)c4sc(cc4)C#N" +60U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "[H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3nc(c(c(n3)OCC)F)C)c4ccc(s4)C#N" +60U SMILES "OpenEye OEToolkits" 2.0.4 "CCOc1c(c(nc(n1)N2CC3C(=O)N(C(=N)NC3(C2)c4ccc(s4)C#N)C)C)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -60U acedrg 243 "dictionary generator" -60U acedrg_database 11 "data source" -60U rdkit 2017.03.2 "Chemoinformatics tool" -60U refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +60U acedrg 326 "dictionary generator" +60U acedrg_database 12 "data source" +60U rdkit 2023.03.3 "Chemoinformatics tool" +60U servalcat 0.4.120 'optimization tool' diff --git a/6/60V.cif b/6/60V.cif index 7a324623a..d30b5417e 100644 --- a/6/60V.cif +++ b/6/60V.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,128 +7,183 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -60V 60V 5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile NON-POLYMER 48 29 . -# +60V 60V "5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile" NON-POLYMER 48 29 . + data_comp_60V -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -60V N1 N NR6 0 22.373 9.519 22.766 -60V C2 C CR15 0 24.919 11.526 19.328 -60V C3 C CR5 0 25.721 10.628 20.020 -60V C6 C CR6 0 22.616 10.065 24.015 -60V C8 C CR6 0 22.021 12.260 23.195 -60V C9 C CH1 0 21.371 11.600 22.012 -60V C10 C CH2 0 19.951 11.086 22.264 -60V C11 C CH2 0 21.078 9.621 20.665 -60V C12 C CR6 0 18.548 9.545 20.806 -60V C13 C CR6 0 16.255 9.401 21.109 -60V C16 C CR6 0 17.356 8.251 19.317 -60V C17 C CH3 0 17.960 6.182 18.296 -60V F F F 0 15.011 8.070 19.577 -60V C15 C CR6 0 16.190 8.571 19.999 -60V C14 C CH3 0 15.039 9.791 21.898 -60V N5 N NRD6 0 17.436 9.895 21.521 -60V O1 O O2 0 17.280 7.447 18.241 -60V N6 N NRD6 0 18.538 8.733 19.706 -60V N4 N NR5 0 19.789 10.056 21.227 -60V O O O 0 22.060 13.476 23.325 -60V N3 N NR6 0 22.545 11.423 24.180 -60V C7 C CH3 0 23.013 12.067 25.437 -60V N2 N NH2 1 22.948 9.198 25.069 -60V C5 C CT 0 22.125 10.309 21.558 -60V C C CR5 0 23.384 10.619 20.817 -60V C1 C CR15 0 23.564 11.509 19.797 -60V S S S2 0 24.820 9.835 21.168 -60V C4 C CSP 0 27.108 10.337 19.870 -60V N N NSP 0 28.215 10.074 19.711 -60V H19 H H 0 22.374 8.649 22.680 -60V H1 H H 0 25.234 12.080 18.631 -60V H2 H H 0 21.324 12.238 21.253 -60V H3 H H 0 19.863 10.699 23.160 -60V H4 H H 0 19.290 11.801 22.158 -60V H5 H H 0 21.171 9.913 19.733 -60V H6 H H 0 21.171 8.647 20.705 -60V H7 H H 0 17.672 5.690 19.085 -60V H8 H H 0 18.921 6.333 18.340 -60V H9 H H 0 17.749 5.669 17.498 -60V H10 H H 0 15.304 10.093 22.782 -60V H11 H H 0 14.448 9.026 21.985 -60V H12 H H 0 14.570 10.508 21.440 -60V H13 H H 0 23.329 11.401 26.064 -60V H14 H H 0 22.279 12.559 25.838 -60V H15 H H 0 23.736 12.680 25.234 -60V H16 H H 0 22.442 9.166 25.787 -60V H17 H H 0 23.661 8.687 25.009 -60V H18 H H 0 22.881 12.053 19.444 +60V N1 N1 N NH1 0 22.471 9.461 22.757 +60V C2 C1 C CR15 0 24.867 11.364 19.121 +60V C3 C2 C CR5 0 25.781 10.720 19.919 +60V C6 C3 C CR6 0 22.661 9.888 24.042 +60V C8 C4 C CR6 0 22.044 12.166 23.269 +60V C9 C5 C CH1 0 21.403 11.576 22.042 +60V C10 C6 C CH2 0 19.931 11.183 22.233 +60V C11 C7 C CH2 0 21.021 9.597 20.742 +60V C12 C8 C CR6 0 18.469 9.564 20.889 +60V C13 C9 C CR6 0 16.176 9.602 21.062 +60V C16 C10 C CR6 0 17.269 8.054 19.624 +60V C17 C11 C CH3 0 18.317 6.447 18.147 +60V F F1 F F 0 14.909 8.050 19.765 +60V C15 C12 C CR6 0 16.099 8.566 20.150 +60V C14 C13 C CH3 0 14.952 10.214 21.678 +60V N5 N2 N N20 0 17.366 10.107 21.436 +60V O1 O1 O O 0 17.144 7.042 18.737 +60V N6 N3 N N20 0 18.449 8.554 19.994 +60V N4 N4 N NH0 0 19.744 10.089 21.273 +60V O O2 O O 0 22.122 13.378 23.379 +60V N3 N5 N NH0 0 22.498 11.322 24.281 +60V C7 C14 C CH3 0 22.845 11.940 25.579 +60V N2 N6 N NH2 1 23.011 8.973 24.986 +60V C5 C15 C CT 0 22.135 10.275 21.571 +60V C C16 C CR5 0 23.388 10.560 20.789 +60V C1 C17 C CR15 0 23.526 11.279 19.603 +60V S S1 S S2 0 24.949 10.016 21.261 +60V C4 C18 C CSP 0 27.189 10.604 19.742 +60V N N7 N NSP 0 28.321 10.511 19.599 +60V H19 H19 H H 0 22.586 8.604 22.608 +60V H1 H1 H H 0 25.108 11.819 18.330 +60V H2 H2 H H 0 21.444 12.233 21.305 +60V H3 H3 H H 0 19.760 10.880 23.149 +60V H4 H4 H H 0 19.337 11.936 22.031 +60V H5 H5 H H 0 21.110 9.827 19.794 +60V H6 H6 H H 0 21.084 8.623 20.833 +60V H7 H7 H H 0 18.812 7.124 17.657 +60V H8 H8 H H 0 18.048 5.740 17.539 +60V H9 H9 H H 0 18.879 6.076 18.847 +60V H10 H10 H H 0 15.188 10.644 22.514 +60V H11 H11 H H 0 14.296 9.523 21.851 +60V H12 H12 H H 0 14.578 10.870 21.071 +60V H13 H13 H H 0 22.795 11.283 26.285 +60V H14 H14 H H 0 22.222 12.658 25.782 +60V H15 H15 H H 0 23.746 12.298 25.536 +60V H16 H16 H H 0 23.137 9.167 25.820 +60V H17 H17 H H 0 23.120 8.140 24.753 +60V H18 H18 H H 0 22.790 11.671 19.163 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +60V N1 N[6](C[5,6]C[5,6]C[5a]C[5])(C[6]N[6]N)(H){1|N<3>,1|S<2>,2|C<3>,2|C<4>,3|H<1>} +60V C2 C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>} +60V C3 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN){1|C<4>,1|H<1>} +60V C6 C[6](N[6]C[5,6]H)(N[6]C[6]C)(NHH){1|C<3>,1|O<1>,2|C<4>} +60V C8 C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6]C)(O){1|C<3>,1|C<4>,2|H<1>,3|N<3>} +60V C9 C[5,6](C[5,6]C[5a]C[5]N[6])(C[5]N[5]HH)(C[6]N[6]O)(H){1|C<4>,1|S<2>,3|C<3>,3|H<1>} +60V C10 C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(H)2{1|C<3>,1|O<1>,2|H<1>,2|N<2>,2|N<3>} +60V C11 C[5](C[5,6]C[5,6]C[5a]N[6])(N[5]C[6a]C[5])(H)2{1|S<2>,2|N<2>,3|C<3>,4|H<1>} +60V C12 C[6a](N[6a]C[6a])2(N[5]C[5]2){1|C<3>,1|O<2>,3|C<4>,4|H<1>} +60V C13 C[6a](C[6a]C[6a]F)(N[6a]C[6a])(CH3){1|N<2>,1|N<3>,1|O<2>} +60V C16 C[6a](C[6a]C[6a]F)(N[6a]C[6a])(OC){1|C<4>,1|N<2>,1|N<3>} +60V C17 C(OC[6a])(H)3 +60V F F(C[6a]C[6a]2) +60V C15 C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(F){1|C<3>} +60V C14 C(C[6a]C[6a]N[6a])(H)3 +60V N5 N[6a](C[6a]N[6a]N[5])(C[6a]C[6a]C){1|C<3>,1|F<1>,2|C<4>} +60V O1 O(C[6a]C[6a]N[6a])(CH3) +60V N6 N[6a](C[6a]N[6a]N[5])(C[6a]C[6a]O){1|C<3>,1|F<1>,2|C<4>} +60V N4 N[5](C[5]C[5,6]HH)2(C[6a]N[6a]2){1|H<1>,1|N<3>,4|C<3>} +60V O O(C[6]C[5,6]N[6]) +60V N3 N[6](C[6]C[5,6]O)(C[6]N[6]N)(CH3){2|C<4>,2|H<1>} +60V C7 C(N[6]C[6]2)(H)3 +60V N2 N(C[6]N[6]2)(H)2 +60V C5 C[5,6](C[5,6]C[5]C[6]H)(C[5a]C[5a]S[5a])(C[5]N[5]HH)(N[6]C[6]H){1|O<1>,2|N<3>,3|C<3>,3|H<1>} +60V C C[5a](C[5,6]C[5,6]C[5]N[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<2>,1|C<4>,1|N<3>,2|C<3>,5|H<1>} +60V C1 C[5a](C[5a]C[5,6]S[5a])(C[5a]C[5a]H)(H){1|C<2>,1|N<3>,2|C<4>} +60V S S[5a](C[5a]C[5,6]C[5a])(C[5a]C[5a]C){1|N<3>,2|C<4>,2|H<1>} +60V C4 C(C[5a]C[5a]S[5a])(N) +60V N N(CC[5a]) +60V H19 H(N[6]C[5,6]C[6]) +60V H1 H(C[5a]C[5a]2) +60V H2 H(C[5,6]C[5,6]C[5]C[6]) +60V H3 H(C[5]C[5,6]N[5]H) +60V H4 H(C[5]C[5,6]N[5]H) +60V H5 H(C[5]C[5,6]N[5]H) +60V H6 H(C[5]C[5,6]N[5]H) +60V H7 H(CHHO) +60V H8 H(CHHO) +60V H9 H(CHHO) +60V H10 H(CC[6a]HH) +60V H11 H(CC[6a]HH) +60V H12 H(CC[6a]HH) +60V H13 H(CN[6]HH) +60V H14 H(CN[6]HH) +60V H15 H(CN[6]HH) +60V H16 H(NC[6]H) +60V H17 H(NC[6]H) +60V H18 H(C[5a]C[5a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -60V C17 O1 SINGLE n 1.435 0.0110 1.435 0.0110 -60V C16 O1 SINGLE n 1.344 0.0100 1.344 0.0100 -60V C2 C1 SINGLE y 1.393 0.0200 1.393 0.0200 -60V C2 C3 DOUBLE y 1.385 0.0125 1.385 0.0125 -60V C16 N6 DOUBLE y 1.328 0.0117 1.328 0.0117 -60V C16 C15 SINGLE y 1.382 0.0108 1.382 0.0108 -60V C C1 DOUBLE y 1.344 0.0196 1.344 0.0196 -60V F C15 SINGLE n 1.348 0.0100 1.348 0.0100 -60V C12 N6 SINGLE y 1.361 0.0128 1.361 0.0128 -60V C3 C4 SINGLE n 1.425 0.0143 1.425 0.0143 -60V C4 N TRIPLE n 1.149 0.0200 1.149 0.0200 -60V C3 S SINGLE y 1.695 0.0200 1.695 0.0200 -60V C13 C15 DOUBLE y 1.369 0.0200 1.369 0.0200 -60V C11 N4 SINGLE n 1.470 0.0105 1.470 0.0105 -60V C11 C5 SINGLE n 1.537 0.0100 1.537 0.0100 -60V C S SINGLE y 1.695 0.0200 1.695 0.0200 -60V C5 C SINGLE n 1.490 0.0100 1.490 0.0100 -60V C12 N4 SINGLE n 1.390 0.0200 1.390 0.0200 -60V C12 N5 DOUBLE y 1.361 0.0128 1.361 0.0128 -60V C13 N5 SINGLE y 1.341 0.0100 1.341 0.0100 -60V C13 C14 SINGLE n 1.500 0.0100 1.500 0.0100 -60V C10 N4 SINGLE n 1.470 0.0105 1.470 0.0105 -60V C9 C5 SINGLE n 1.558 0.0129 1.558 0.0129 -60V N1 C5 SINGLE n 1.461 0.0100 1.461 0.0100 -60V C9 C10 SINGLE n 1.531 0.0175 1.531 0.0175 -60V C8 C9 SINGLE n 1.500 0.0100 1.500 0.0100 -60V N1 C6 SINGLE n 1.370 0.0200 1.370 0.0200 -60V C8 O DOUBLE n 1.222 0.0130 1.222 0.0130 -60V C8 N3 SINGLE n 1.376 0.0151 1.376 0.0151 -60V C6 N3 SINGLE n 1.361 0.0100 1.361 0.0100 -60V C6 N2 DOUBLE n 1.401 0.0200 1.401 0.0200 -60V N3 C7 SINGLE n 1.476 0.0147 1.476 0.0147 -60V N1 H19 SINGLE n 1.016 0.0100 0.874 0.0200 -60V C2 H1 SINGLE n 1.082 0.0130 0.944 0.0130 -60V C9 H2 SINGLE n 1.089 0.0100 0.993 0.0100 -60V C10 H3 SINGLE n 1.089 0.0100 0.980 0.0174 -60V C10 H4 SINGLE n 1.089 0.0100 0.980 0.0174 -60V C11 H5 SINGLE n 1.089 0.0100 0.980 0.0174 -60V C11 H6 SINGLE n 1.089 0.0100 0.980 0.0174 -60V C17 H7 SINGLE n 1.089 0.0100 0.971 0.0157 -60V C17 H8 SINGLE n 1.089 0.0100 0.971 0.0157 -60V C17 H9 SINGLE n 1.089 0.0100 0.971 0.0157 -60V C14 H10 SINGLE n 1.089 0.0100 0.971 0.0138 -60V C14 H11 SINGLE n 1.089 0.0100 0.971 0.0138 -60V C14 H12 SINGLE n 1.089 0.0100 0.971 0.0138 -60V C7 H13 SINGLE n 1.089 0.0100 0.970 0.0158 -60V C7 H14 SINGLE n 1.089 0.0100 0.970 0.0158 -60V C7 H15 SINGLE n 1.089 0.0100 0.970 0.0158 -60V N2 H16 SINGLE n 1.016 0.0100 0.879 0.0200 -60V N2 H17 SINGLE n 1.016 0.0100 0.879 0.0200 -60V C1 H18 SINGLE n 1.082 0.0130 0.942 0.0153 +60V C17 O1 SINGLE n 1.436 0.0136 1.436 0.0136 +60V C16 O1 SINGLE n 1.346 0.0100 1.346 0.0100 +60V C2 C1 SINGLE y 1.410 0.0200 1.410 0.0200 +60V C2 C3 DOUBLE y 1.374 0.0200 1.374 0.0200 +60V C16 N6 DOUBLE y 1.330 0.0121 1.330 0.0121 +60V C16 C15 SINGLE y 1.382 0.0119 1.382 0.0119 +60V C C1 DOUBLE y 1.368 0.0200 1.368 0.0200 +60V F C15 SINGLE n 1.353 0.0100 1.353 0.0100 +60V C12 N6 SINGLE y 1.344 0.0167 1.344 0.0167 +60V C3 C4 SINGLE n 1.424 0.0100 1.424 0.0100 +60V C4 N TRIPLE n 1.145 0.0100 1.145 0.0100 +60V C3 S SINGLE y 1.733 0.0100 1.733 0.0100 +60V C13 C15 DOUBLE y 1.382 0.0106 1.382 0.0106 +60V C11 N4 SINGLE n 1.464 0.0125 1.464 0.0125 +60V C11 C5 SINGLE n 1.540 0.0100 1.540 0.0100 +60V C S SINGLE y 1.720 0.0174 1.720 0.0174 +60V C5 C SINGLE n 1.495 0.0116 1.495 0.0116 +60V C12 N4 SINGLE n 1.397 0.0200 1.397 0.0200 +60V C12 N5 DOUBLE y 1.342 0.0127 1.342 0.0127 +60V C13 N5 SINGLE y 1.345 0.0100 1.345 0.0100 +60V C13 C14 SINGLE n 1.499 0.0100 1.499 0.0100 +60V C10 N4 SINGLE n 1.464 0.0128 1.464 0.0128 +60V C9 C5 SINGLE n 1.559 0.0122 1.559 0.0122 +60V N1 C5 SINGLE n 1.458 0.0169 1.458 0.0169 +60V C9 C10 SINGLE n 1.532 0.0163 1.532 0.0163 +60V C8 C9 SINGLE n 1.502 0.0100 1.502 0.0100 +60V N1 C6 SINGLE n 1.336 0.0200 1.336 0.0200 +60V C8 O DOUBLE n 1.215 0.0131 1.215 0.0131 +60V C8 N3 SINGLE n 1.377 0.0113 1.377 0.0113 +60V C6 N3 SINGLE n 1.398 0.0200 1.398 0.0200 +60V C6 N2 DOUBLE n 1.330 0.0197 1.330 0.0197 +60V N3 C7 SINGLE n 1.470 0.0100 1.470 0.0100 +60V N1 H19 SINGLE n 1.013 0.0120 0.875 0.0200 +60V C2 H1 SINGLE n 1.085 0.0150 0.944 0.0107 +60V C9 H2 SINGLE n 1.092 0.0100 0.987 0.0171 +60V C10 H3 SINGLE n 1.092 0.0100 0.980 0.0188 +60V C10 H4 SINGLE n 1.092 0.0100 0.980 0.0188 +60V C11 H5 SINGLE n 1.092 0.0100 0.980 0.0188 +60V C11 H6 SINGLE n 1.092 0.0100 0.980 0.0188 +60V C17 H7 SINGLE n 1.092 0.0100 0.971 0.0159 +60V C17 H8 SINGLE n 1.092 0.0100 0.971 0.0159 +60V C17 H9 SINGLE n 1.092 0.0100 0.971 0.0159 +60V C14 H10 SINGLE n 1.092 0.0100 0.969 0.0191 +60V C14 H11 SINGLE n 1.092 0.0100 0.969 0.0191 +60V C14 H12 SINGLE n 1.092 0.0100 0.969 0.0191 +60V C7 H13 SINGLE n 1.092 0.0100 0.971 0.0200 +60V C7 H14 SINGLE n 1.092 0.0100 0.971 0.0200 +60V C7 H15 SINGLE n 1.092 0.0100 0.971 0.0200 +60V N2 H16 SINGLE n 1.013 0.0120 0.871 0.0200 +60V N2 H17 SINGLE n 1.013 0.0120 0.871 0.0200 +60V C1 H18 SINGLE n 1.085 0.0150 0.943 0.0157 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -137,95 +191,96 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -60V C5 N1 C6 122.140 3.00 -60V C5 N1 H19 118.346 2.73 -60V C6 N1 H19 119.514 1.50 -60V C1 C2 C3 107.232 1.50 -60V C1 C2 H1 125.483 1.50 -60V C3 C2 H1 127.285 2.63 -60V C2 C3 C4 130.594 2.67 -60V C2 C3 S 108.361 3.00 -60V C4 C3 S 121.044 3.00 -60V N1 C6 N3 118.400 2.84 -60V N1 C6 N2 119.824 1.58 -60V N3 C6 N2 121.776 1.50 -60V C9 C8 O 123.546 1.55 -60V C9 C8 N3 116.152 1.83 -60V O C8 N3 120.301 1.50 -60V C5 C9 C10 102.638 2.08 -60V C5 C9 C8 112.393 3.00 -60V C5 C9 H2 109.946 2.14 -60V C10 C9 C8 117.066 3.00 -60V C10 C9 H2 108.225 1.50 -60V C8 C9 H2 110.631 1.50 -60V N4 C10 C9 102.804 1.50 -60V N4 C10 H3 111.070 1.50 -60V N4 C10 H4 111.070 1.50 -60V C9 C10 H3 111.508 1.50 -60V C9 C10 H4 111.508 1.50 -60V H3 C10 H4 109.039 1.50 -60V N4 C11 C5 102.804 1.50 -60V N4 C11 H5 111.070 1.50 -60V N4 C11 H6 111.070 1.50 -60V C5 C11 H5 110.336 1.62 -60V C5 C11 H6 110.336 1.62 -60V H5 C11 H6 108.986 1.50 -60V N6 C12 N4 117.114 1.50 -60V N6 C12 N5 125.773 1.78 -60V N4 C12 N5 117.114 1.50 -60V C15 C13 N5 120.238 1.50 -60V C15 C13 C14 122.695 1.50 -60V N5 C13 C14 117.067 1.50 -60V O1 C16 N6 120.333 2.62 -60V O1 C16 C15 118.986 1.50 -60V N6 C16 C15 120.681 1.50 -60V O1 C17 H7 109.390 1.50 -60V O1 C17 H8 109.390 1.50 -60V O1 C17 H9 109.390 1.50 -60V H7 C17 H8 109.509 1.50 -60V H7 C17 H9 109.509 1.50 -60V H8 C17 H9 109.509 1.50 -60V C16 C15 F 119.762 1.50 -60V C16 C15 C13 119.194 1.50 -60V F C15 C13 121.045 1.65 -60V C13 C14 H10 109.614 1.50 -60V C13 C14 H11 109.614 1.50 -60V C13 C14 H12 109.614 1.50 -60V H10 C14 H11 109.339 1.66 -60V H10 C14 H12 109.339 1.66 -60V H11 C14 H12 109.339 1.66 -60V C12 N5 C13 117.442 1.50 -60V C17 O1 C16 117.471 1.50 -60V C16 N6 C12 116.673 1.50 -60V C11 N4 C12 123.667 2.19 -60V C11 N4 C10 112.667 1.50 -60V C12 N4 C10 123.667 2.19 -60V C8 N3 C6 122.258 2.15 -60V C8 N3 C7 117.411 1.50 -60V C6 N3 C7 120.331 1.50 -60V N3 C7 H13 109.481 1.50 -60V N3 C7 H14 109.481 1.50 -60V N3 C7 H15 109.481 1.50 -60V H13 C7 H14 109.428 1.50 -60V H13 C7 H15 109.428 1.50 -60V H14 C7 H15 109.428 1.50 -60V C6 N2 H16 119.948 1.50 -60V C6 N2 H17 119.948 1.50 -60V H16 N2 H17 120.105 1.81 -60V C11 C5 C 115.058 2.94 -60V C11 C5 C9 102.638 2.08 -60V C11 C5 N1 111.306 3.00 -60V C C5 C9 115.058 2.94 -60V C C5 N1 113.333 2.80 -60V C9 C5 N1 109.653 2.87 -60V C1 C S 108.361 3.00 -60V C1 C C5 130.015 2.40 -60V S C C5 121.624 3.00 -60V C2 C1 C 107.685 1.50 -60V C2 C1 H18 126.000 1.50 -60V C C1 H18 126.316 1.50 -60V C3 S C 108.361 3.00 -60V C3 C4 N 178.257 1.50 +60V C5 N1 C6 122.493 3.00 +60V C5 N1 H19 118.394 3.00 +60V C6 N1 H19 119.113 3.00 +60V C1 C2 C3 110.573 3.00 +60V C1 C2 H1 125.652 2.30 +60V C3 C2 H1 123.775 1.50 +60V C2 C3 C4 128.275 1.50 +60V C2 C3 S 109.374 1.50 +60V C4 C3 S 122.351 1.50 +60V N1 C6 N3 118.047 3.00 +60V N1 C6 N2 121.097 1.50 +60V N3 C6 N2 120.856 2.41 +60V C9 C8 O 122.817 1.80 +60V C9 C8 N3 116.666 3.00 +60V O C8 N3 120.517 1.50 +60V C5 C9 C10 102.599 3.00 +60V C5 C9 C8 112.188 3.00 +60V C5 C9 H2 108.541 2.44 +60V C10 C9 C8 115.040 3.00 +60V C10 C9 H2 108.413 1.50 +60V C8 C9 H2 110.338 1.56 +60V N4 C10 C9 102.684 3.00 +60V N4 C10 H3 111.135 1.50 +60V N4 C10 H4 111.135 1.50 +60V C9 C10 H3 111.326 1.50 +60V C9 C10 H4 111.326 1.50 +60V H3 C10 H4 109.089 1.50 +60V N4 C11 C5 102.684 3.00 +60V N4 C11 H5 111.135 1.50 +60V N4 C11 H6 111.135 1.50 +60V C5 C11 H5 110.336 2.67 +60V C5 C11 H6 110.336 2.67 +60V H5 C11 H6 109.021 1.50 +60V N6 C12 N4 116.755 3.00 +60V N6 C12 N5 126.491 3.00 +60V N4 C12 N5 116.755 3.00 +60V C15 C13 N5 119.810 2.91 +60V C15 C13 C14 122.828 2.30 +60V N5 C13 C14 117.362 1.50 +60V O1 C16 N6 120.060 3.00 +60V O1 C16 C15 118.467 1.50 +60V N6 C16 C15 121.472 1.50 +60V O1 C17 H7 109.416 1.50 +60V O1 C17 H8 109.416 1.50 +60V O1 C17 H9 109.416 1.50 +60V H7 C17 H8 109.501 1.55 +60V H7 C17 H9 109.501 1.55 +60V H8 C17 H9 109.501 1.55 +60V C16 C15 F 119.923 1.50 +60V C16 C15 C13 118.438 1.50 +60V F C15 C13 121.639 1.98 +60V C13 C14 H10 109.491 1.50 +60V C13 C14 H11 109.491 1.50 +60V C13 C14 H12 109.491 1.50 +60V H10 C14 H11 109.327 3.00 +60V H10 C14 H12 109.327 3.00 +60V H11 C14 H12 109.327 3.00 +60V C12 N5 C13 116.328 1.50 +60V C17 O1 C16 117.402 1.50 +60V C16 N6 C12 117.460 1.65 +60V C11 N4 C12 123.442 3.00 +60V C11 N4 C10 113.117 1.50 +60V C12 N4 C10 123.442 3.00 +60V C8 N3 C6 121.168 3.00 +60V C8 N3 C7 118.036 1.50 +60V C6 N3 C7 120.796 1.51 +60V N3 C7 H13 109.472 1.50 +60V N3 C7 H14 109.472 1.50 +60V N3 C7 H15 109.472 1.50 +60V H13 C7 H14 109.444 1.72 +60V H13 C7 H15 109.444 1.72 +60V H14 C7 H15 109.444 1.72 +60V C6 N2 H16 119.833 3.00 +60V C6 N2 H17 119.833 3.00 +60V H16 N2 H17 120.335 3.00 +60V C11 C5 C 114.955 3.00 +60V C11 C5 C9 102.599 3.00 +60V C11 C5 N1 111.606 3.00 +60V C C5 C9 113.804 1.50 +60V C C5 N1 112.904 3.00 +60V C9 C5 N1 109.947 3.00 +60V C1 C S 108.981 2.01 +60V C1 C C5 127.729 3.00 +60V S C C5 123.290 3.00 +60V C2 C1 C 107.716 3.00 +60V C2 C1 H18 126.018 2.30 +60V C C1 H18 126.265 2.83 +60V C3 S C 103.355 3.00 +60V C3 C4 N 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -236,35 +291,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -60V sp2_sp3_14 C6 N1 C5 C11 120.000 10.0 6 -60V sp2_sp2_17 N2 C6 N1 C5 180.000 5.0 2 -60V const_sp2_sp2_8 F C15 C16 O1 0.000 5.0 2 -60V sp2_sp2_9 N6 C16 O1 C17 180.000 5.0 2 -60V const_sp2_sp2_4 O1 C16 N6 C12 180.000 5.0 2 -60V sp3_sp3_20 H7 C17 O1 C16 -60.000 10.0 3 -60V const_28 C1 C2 C3 C4 180.000 10.0 2 -60V const_15 C C1 C2 C3 0.000 10.0 2 -60V sp2_sp3_37 C8 N3 C7 H13 150.000 10.0 6 -60V sp2_sp3_25 C1 C C5 C11 150.000 10.0 6 -60V const_19 S C C1 C2 0.000 10.0 2 -60V const_23 C1 C S C3 0.000 10.0 2 -60V const_26 C4 C3 S C 180.000 10.0 2 -60V other_tor_1 N C4 C3 C2 90.000 10.0 1 -60V sp2_sp2_8 N2 C6 N3 C7 0.000 5.0 2 -60V sp2_sp2_19 N1 C6 N2 H16 180.000 5.0 2 -60V sp2_sp2_4 O C8 N3 C7 0.000 5.0 2 -60V sp2_sp3_22 O C8 C9 C5 180.000 10.0 6 -60V sp3_sp3_1 C11 C5 C9 C10 60.000 10.0 3 -60V sp3_sp3_23 N4 C10 C9 C5 180.000 10.0 3 -60V sp2_sp3_7 C11 N4 C10 C9 0.000 10.0 6 -60V sp2_sp3_4 C12 N4 C11 C5 180.000 10.0 6 -60V sp3_sp3_11 N4 C11 C5 C 60.000 10.0 3 -60V const_31 N6 C12 N5 C13 0.000 10.0 2 -60V const_sp2_sp2_2 N4 C12 N6 C16 180.000 5.0 2 -60V sp2_sp2_11 N6 C12 N4 C11 180.000 5.0 2 -60V const_12 C14 C13 C15 F 0.000 10.0 2 -60V sp2_sp3_31 C15 C13 C14 H10 150.000 10.0 6 -60V const_14 C14 C13 N5 C12 180.000 10.0 2 +60V sp2_sp3_1 C6 N1 C5 C11 120.000 20.0 6 +60V sp2_sp2_1 N2 C6 N1 C5 180.000 5.0 1 +60V const_0 F C15 C16 O1 0.000 0.0 1 +60V sp2_sp2_2 N6 C16 O1 C17 180.000 5.0 2 +60V const_1 O1 C16 N6 C12 180.000 0.0 1 +60V sp2_sp3_2 H7 C17 O1 C16 -60.000 20.0 3 +60V const_2 C1 C2 C3 C4 180.000 0.0 1 +60V const_3 C C1 C2 C3 0.000 0.0 1 +60V sp2_sp3_3 C8 N3 C7 H13 150.000 20.0 6 +60V sp2_sp3_4 C1 C C5 C11 150.000 20.0 6 +60V const_4 S C C1 C2 0.000 0.0 1 +60V const_5 C1 C S C3 0.000 0.0 1 +60V const_6 C4 C3 S C 180.000 0.0 1 +60V sp2_sp2_3 N2 C6 N3 C7 0.000 5.0 1 +60V sp2_sp2_4 N1 C6 N2 H16 180.000 5.0 2 +60V sp2_sp2_5 O C8 N3 C7 0.000 5.0 1 +60V sp2_sp3_5 O C8 C9 C5 180.000 20.0 6 +60V sp3_sp3_1 C11 C5 C9 C10 60.000 10.0 3 +60V sp3_sp3_2 N4 C10 C9 C5 180.000 10.0 3 +60V sp2_sp3_6 C11 N4 C10 C9 0.000 20.0 6 +60V sp2_sp3_7 C12 N4 C11 C5 180.000 20.0 6 +60V sp3_sp3_3 N4 C11 C5 C 60.000 10.0 3 +60V const_7 N6 C12 N5 C13 0.000 0.0 1 +60V const_8 N4 C12 N6 C16 180.000 0.0 1 +60V sp2_sp2_6 N6 C12 N4 C11 180.000 5.0 2 +60V const_9 C14 C13 C15 F 0.000 0.0 1 +60V sp2_sp3_8 C15 C13 C14 H10 150.000 20.0 6 +60V const_10 C14 C13 N5 C12 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -273,75 +328,106 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -60V chir_1 C9 C8 C5 C10 negative -60V chir_2 C5 N1 C C11 negative +60V chir_1 C9 C8 C5 C10 negative +60V chir_2 C5 N1 C C11 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -60V plan-1 C12 0.020 -60V plan-1 C13 0.020 -60V plan-1 C14 0.020 -60V plan-1 C15 0.020 -60V plan-1 C16 0.020 -60V plan-1 F 0.020 -60V plan-1 N4 0.020 -60V plan-1 N5 0.020 -60V plan-1 N6 0.020 -60V plan-1 O1 0.020 -60V plan-2 C 0.020 -60V plan-2 C1 0.020 -60V plan-2 C2 0.020 -60V plan-2 C3 0.020 -60V plan-2 C4 0.020 -60V plan-2 C5 0.020 -60V plan-2 H1 0.020 -60V plan-2 H18 0.020 -60V plan-2 S 0.020 -60V plan-3 C5 0.020 -60V plan-3 C6 0.020 -60V plan-3 H19 0.020 -60V plan-3 N1 0.020 -60V plan-4 C6 0.020 -60V plan-4 N1 0.020 -60V plan-4 N2 0.020 -60V plan-4 N3 0.020 -60V plan-5 C8 0.020 -60V plan-5 C9 0.020 -60V plan-5 N3 0.020 -60V plan-5 O 0.020 -60V plan-6 C10 0.020 -60V plan-6 C11 0.020 -60V plan-6 C12 0.020 -60V plan-6 N4 0.020 -60V plan-7 C6 0.020 -60V plan-7 C7 0.020 -60V plan-7 C8 0.020 -60V plan-7 N3 0.020 -60V plan-8 C6 0.020 -60V plan-8 H16 0.020 -60V plan-8 H17 0.020 -60V plan-8 N2 0.020 +60V plan-1 C12 0.020 +60V plan-1 C13 0.020 +60V plan-1 C14 0.020 +60V plan-1 C15 0.020 +60V plan-1 C16 0.020 +60V plan-1 F 0.020 +60V plan-1 N4 0.020 +60V plan-1 N5 0.020 +60V plan-1 N6 0.020 +60V plan-1 O1 0.020 +60V plan-2 C 0.020 +60V plan-2 C1 0.020 +60V plan-2 C2 0.020 +60V plan-2 C3 0.020 +60V plan-2 C4 0.020 +60V plan-2 C5 0.020 +60V plan-2 H1 0.020 +60V plan-2 H18 0.020 +60V plan-2 S 0.020 +60V plan-3 C5 0.020 +60V plan-3 C6 0.020 +60V plan-3 H19 0.020 +60V plan-3 N1 0.020 +60V plan-4 C6 0.020 +60V plan-4 N1 0.020 +60V plan-4 N2 0.020 +60V plan-4 N3 0.020 +60V plan-5 C8 0.020 +60V plan-5 C9 0.020 +60V plan-5 N3 0.020 +60V plan-5 O 0.020 +60V plan-6 C10 0.020 +60V plan-6 C11 0.020 +60V plan-6 C12 0.020 +60V plan-6 N4 0.020 +60V plan-7 C6 0.020 +60V plan-7 C7 0.020 +60V plan-7 C8 0.020 +60V plan-7 N3 0.020 +60V plan-8 C6 0.020 +60V plan-8 H16 0.020 +60V plan-8 H17 0.020 +60V plan-8 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +60V ring-1 N1 NO +60V ring-1 C6 NO +60V ring-1 C8 NO +60V ring-1 C9 NO +60V ring-1 N3 NO +60V ring-1 C5 NO +60V ring-2 C12 YES +60V ring-2 C13 YES +60V ring-2 C16 YES +60V ring-2 C15 YES +60V ring-2 N5 YES +60V ring-2 N6 YES +60V ring-3 C9 NO +60V ring-3 C10 NO +60V ring-3 C11 NO +60V ring-3 N4 NO +60V ring-3 C5 NO +60V ring-4 C2 YES +60V ring-4 C3 YES +60V ring-4 C YES +60V ring-4 C1 YES +60V ring-4 S YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -60V SMILES ACDLabs 12.01 N1/C(N(C(=O)C2CN(CC12c3sc(cc3)C#N)c4nc(C)c(c(n4)OC)F)C)=N -60V InChI InChI 1.03 InChI=1S/C18H18FN7O2S/c1-9-13(19)14(28-3)23-17(22-9)26-7-11-15(27)25(2)16(21)24-18(11,8-26)12-5-4-10(6-20)29-12/h4-5,11H,7-8H2,1-3H3,(H2,21,24)/t11-,18-/m0/s1 -60V InChIKey InChI 1.03 ZPAVWCJTQRQRQL-VOJFVSQTSA-N -60V SMILES_CANONICAL CACTVS 3.385 COc1nc(nc(C)c1F)N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4sc(cc4)C#N -60V SMILES CACTVS 3.385 COc1nc(nc(C)c1F)N2C[CH]3C(=O)N(C)C(=N)N[C]3(C2)c4sc(cc4)C#N -60V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "[H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3nc(c(c(n3)OC)F)C)c4ccc(s4)C#N" -60V SMILES "OpenEye OEToolkits" 2.0.4 Cc1c(c(nc(n1)N2CC3C(=O)N(C(=N)NC3(C2)c4ccc(s4)C#N)C)OC)F +60V SMILES ACDLabs 12.01 "N1/C(N(C(=O)C2CN(CC12c3sc(cc3)C#N)c4nc(C)c(c(n4)OC)F)C)=N" +60V InChI InChI 1.03 "InChI=1S/C18H18FN7O2S/c1-9-13(19)14(28-3)23-17(22-9)26-7-11-15(27)25(2)16(21)24-18(11,8-26)12-5-4-10(6-20)29-12/h4-5,11H,7-8H2,1-3H3,(H2,21,24)/t11-,18-/m0/s1" +60V InChIKey InChI 1.03 ZPAVWCJTQRQRQL-VOJFVSQTSA-N +60V SMILES_CANONICAL CACTVS 3.385 "COc1nc(nc(C)c1F)N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4sc(cc4)C#N" +60V SMILES CACTVS 3.385 "COc1nc(nc(C)c1F)N2C[CH]3C(=O)N(C)C(=N)N[C]3(C2)c4sc(cc4)C#N" +60V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "[H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3nc(c(c(n3)OC)F)C)c4ccc(s4)C#N" +60V SMILES "OpenEye OEToolkits" 2.0.4 "Cc1c(c(nc(n1)N2CC3C(=O)N(C(=N)NC3(C2)c4ccc(s4)C#N)C)OC)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -60V acedrg 243 "dictionary generator" -60V acedrg_database 11 "data source" -60V rdkit 2017.03.2 "Chemoinformatics tool" -60V refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +60V acedrg 326 "dictionary generator" +60V acedrg_database 12 "data source" +60V rdkit 2023.03.3 "Chemoinformatics tool" +60V servalcat 0.4.120 'optimization tool' diff --git a/6/60W.cif b/6/60W.cif index b07c4227f..f9c1808e9 100644 --- a/6/60W.cif +++ b/6/60W.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,143 +7,205 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -60W 60W 3-{5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxypyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile NON-POLYMER 55 34 . -# +60W 60W "3-{5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxypyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile" NON-POLYMER 55 34 . + data_comp_60W -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -60W C1 C CR5 0 25.491 11.252 20.038 -60W C2 C CR15 0 24.490 10.814 21.008 -60W C3 C CR5 0 23.215 10.789 20.520 -60W C4 C CT 0 21.954 10.408 21.229 -60W C5 C CR6 0 22.475 9.950 23.661 -60W C6 C CH3 0 22.694 11.772 25.335 -60W C8 C CH1 0 21.258 11.681 21.804 -60W C11 C CR6 0 18.312 9.714 20.698 -60W C12 C CR6 0 17.029 8.315 19.384 -60W C13 C CH3 0 18.006 6.699 17.888 -60W C14 C CR6 0 15.891 8.776 20.034 -60W C15 C CR16 0 16.040 9.726 21.030 -60W C16 C CR6 0 26.935 11.357 20.319 -60W C17 C CR16 0 27.558 10.466 21.194 -60W C20 C CR16 0 29.064 12.449 19.982 -60W C21 C CR16 0 27.708 12.352 19.716 -60W C22 C CSP 0 29.556 9.640 22.364 -60W N6 N NSP 0 30.058 8.951 23.136 -60W C18 C CR6 0 28.925 10.569 21.459 -60W C19 C CR16 0 29.677 11.566 20.847 -60W C C CR15 0 24.890 11.557 18.813 -60W S S S2 0 23.248 11.310 18.925 -60W C10 C CH2 0 20.834 9.766 20.386 -60W N3 N NR5 0 19.590 10.204 21.040 -60W C9 C CH2 0 19.826 11.217 22.079 -60W C7 C CR6 0 21.956 12.218 23.021 -60W O O O 0 22.113 13.417 23.214 -60W N2 N NR6 0 22.354 11.278 23.971 -60W N1 N NH2 1 22.829 8.988 24.622 -60W N N NR6 0 22.262 9.526 22.358 -60W N5 N NRD6 0 17.239 10.212 21.382 -60W F F F 0 14.677 8.299 19.695 -60W N4 N NRD6 0 18.239 8.780 19.704 -60W O1 O O2 0 16.862 7.394 18.414 -60W H1 H H 0 24.717 10.566 21.887 -60W H2 H H 0 22.603 11.057 25.982 -60W H3 H H 0 22.097 12.495 25.582 -60W H4 H H 0 23.609 12.095 25.341 -60W H5 H H 0 21.219 12.378 21.097 -60W H6 H H 0 18.501 6.288 18.616 -60W H7 H H 0 18.579 7.326 17.418 -60W H8 H H 0 17.707 6.010 17.272 -60W H9 H H 0 15.282 10.044 21.478 -60W H10 H H 0 27.058 9.796 21.605 -60W H11 H H 0 29.574 13.128 19.566 -60W H12 H H 0 27.304 12.962 19.124 -60W H13 H H 0 30.599 11.642 21.020 -60W H14 H H 0 25.297 11.863 18.020 -60W H15 H H 0 20.912 8.789 20.395 -60W H16 H H 0 20.863 10.075 19.461 -60W H17 H H 0 19.193 11.961 21.998 -60W H18 H H 0 19.743 10.826 22.974 -60W H19 H H 0 23.608 9.038 25.025 -60W H21 H H 0 22.271 8.338 24.818 -60W H20 H H 0 22.329 8.673 22.180 +60W C1 C1 C CR5 0 -2.926 1.558 -0.390 +60W C2 C2 C CR15 0 -1.716 0.811 -0.075 +60W C3 C3 C CR5 0 -0.527 1.396 -0.443 +60W C4 C4 C CT 0 0.876 0.882 -0.264 +60W C5 C5 C CR6 0 2.601 2.767 -0.389 +60W C6 C6 C CH3 0 3.100 4.100 1.751 +60W C8 C7 C CH1 0 1.283 0.760 1.242 +60W C11 C8 C CR6 0 2.638 -2.478 -0.045 +60W C12 C9 C CR6 0 2.777 -4.378 -1.348 +60W C13 C10 C CH3 0 1.522 -4.654 -3.400 +60W C14 C11 C CR6 0 3.687 -4.912 -0.454 +60W C15 C12 C CR16 0 4.039 -4.165 0.649 +60W C16 C13 C CR6 0 -4.308 1.119 -0.079 +60W C17 C14 C CR16 0 -4.575 -0.194 0.308 +60W C20 C15 C CR16 0 -6.686 1.559 0.079 +60W C21 C16 C CR16 0 -5.399 1.982 -0.204 +60W C22 C17 C CSP 0 -6.099 -1.987 1.000 +60W N6 N1 N NSP 0 -6.283 -3.068 1.325 +60W C18 C18 C CR6 0 -5.867 -0.624 0.589 +60W C19 C19 C CR16 0 -6.931 0.260 0.473 +60W C C20 C CR15 0 -2.593 2.755 -0.990 +60W S S1 S S2 0 -0.907 2.890 -1.161 +60W C10 C21 C CH2 0 1.094 -0.570 -0.750 +60W N3 N2 N NH0 0 2.069 -1.182 0.161 +60W C9 C22 C CH2 0 2.379 -0.314 1.302 +60W C7 C23 C CR6 0 1.699 2.085 1.821 +60W O O1 O O 0 1.391 2.360 2.968 +60W N2 N3 N NH0 0 2.468 2.958 1.053 +60W N1 N4 N NH2 1 3.401 3.504 -1.207 +60W N N5 N NH1 0 1.822 1.790 -0.945 +60W N5 N6 N N20 0 3.531 -2.949 0.876 +60W F F1 F F 0 4.210 -6.136 -0.667 +60W N4 N7 N N20 0 2.257 -3.167 -1.141 +60W O1 O2 O O 0 2.458 -5.140 -2.417 +60W H1 H1 H H 0 -1.713 -0.030 0.343 +60W H2 H2 H H 0 3.854 4.425 1.243 +60W H3 H3 H H 0 3.416 3.820 2.626 +60W H4 H4 H H 0 2.451 4.814 1.855 +60W H5 H5 H H 0 0.501 0.417 1.738 +60W H6 H6 H H 0 0.665 -4.483 -2.976 +60W H7 H7 H H 0 1.410 -5.322 -4.096 +60W H8 H8 H H 0 1.861 -3.832 -3.792 +60W H9 H9 H H 0 4.657 -4.515 1.266 +60W H10 H10 H H 0 -3.870 -0.804 0.391 +60W H11 H11 H H 0 -7.408 2.169 -0.002 +60W H12 H12 H H 0 -5.262 2.876 -0.464 +60W H13 H13 H H 0 -7.812 -0.021 0.661 +60W H14 H14 H H 0 -3.188 3.416 -1.292 +60W H15 H15 H H 0 0.251 -1.066 -0.732 +60W H16 H16 H H 0 1.433 -0.568 -1.669 +60W H17 H17 H H 0 3.271 0.082 1.209 +60W H18 H18 H H 0 2.339 -0.813 2.145 +60W H19 H19 H H 0 3.933 4.126 -0.925 +60W H21 H21 H H 0 3.389 3.353 -2.066 +60W H20 H20 H H 0 1.862 1.708 -1.818 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +60W C1 C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>} +60W C2 C[5a](C[5a]C[5,6]S[5a])(C[5a]C[5a]C[6a])(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +60W C3 C[5a](C[5,6]C[5,6]C[5]N[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|N<3>,3|C<3>,5|H<1>} +60W C4 C[5,6](C[5,6]C[5]C[6]H)(C[5a]C[5a]S[5a])(C[5]N[5]HH)(N[6]C[6]H){1|O<1>,2|N<3>,3|C<3>,3|H<1>} +60W C5 C[6](N[6]C[5,6]H)(N[6]C[6]C)(NHH){1|C<3>,1|O<1>,2|C<4>} +60W C6 C(N[6]C[6]2)(H)3 +60W C8 C[5,6](C[5,6]C[5a]C[5]N[6])(C[5]N[5]HH)(C[6]N[6]O)(H){1|C<4>,1|S<2>,3|C<3>,3|H<1>} +60W C11 C[6a](N[6a]C[6a])2(N[5]C[5]2){1|C<3>,1|O<2>,2|C<4>,5|H<1>} +60W C12 C[6a](C[6a]C[6a]F)(N[6a]C[6a])(OC){1|H<1>,1|N<2>,1|N<3>} +60W C13 C(OC[6a])(H)3 +60W C14 C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(F){1|C<3>} +60W C15 C[6a](C[6a]C[6a]F)(N[6a]C[6a])(H){1|N<2>,1|N<3>,1|O<2>} +60W C16 C[6a](C[5a]C[5a]2)(C[6a]C[6a]H)2{1|C<2>,1|S<2>,2|C<3>,3|H<1>} +60W C17 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +60W C20 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|C<3>} +60W C21 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +60W C22 C(C[6a]C[6a]2)(N) +60W N6 N(CC[6a]) +60W C18 C[6a](C[6a]C[6a]H)2(CN){1|H<1>,2|C<3>} +60W C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +60W C C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>} +60W S S[5a](C[5a]C[5,6]C[5a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,2|C<4>} +60W C10 C[5](C[5,6]C[5,6]C[5a]N[6])(N[5]C[6a]C[5])(H)2{1|S<2>,2|N<2>,3|C<3>,4|H<1>} +60W N3 N[5](C[5]C[5,6]HH)2(C[6a]N[6a]2){1|H<1>,1|N<3>,4|C<3>} +60W C9 C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(H)2{1|C<3>,1|O<1>,2|H<1>,2|N<2>,2|N<3>} +60W C7 C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6]C)(O){1|C<3>,1|C<4>,2|H<1>,3|N<3>} +60W O O(C[6]C[5,6]N[6]) +60W N2 N[6](C[6]C[5,6]O)(C[6]N[6]N)(CH3){2|C<4>,2|H<1>} +60W N1 N(C[6]N[6]2)(H)2 +60W N N[6](C[5,6]C[5,6]C[5a]C[5])(C[6]N[6]N)(H){1|N<3>,1|S<2>,2|C<3>,2|C<4>,3|H<1>} +60W N5 N[6a](C[6a]N[6a]N[5])(C[6a]C[6a]H){1|C<3>,1|F<1>,2|C<4>} +60W F F(C[6a]C[6a]2) +60W N4 N[6a](C[6a]N[6a]N[5])(C[6a]C[6a]O){1|C<3>,1|F<1>,2|C<4>} +60W O1 O(C[6a]C[6a]N[6a])(CH3) +60W H1 H(C[5a]C[5a]2) +60W H2 H(CN[6]HH) +60W H3 H(CN[6]HH) +60W H4 H(CN[6]HH) +60W H5 H(C[5,6]C[5,6]C[5]C[6]) +60W H6 H(CHHO) +60W H7 H(CHHO) +60W H8 H(CHHO) +60W H9 H(C[6a]C[6a]N[6a]) +60W H10 H(C[6a]C[6a]2) +60W H11 H(C[6a]C[6a]2) +60W H12 H(C[6a]C[6a]2) +60W H13 H(C[6a]C[6a]2) +60W H14 H(C[5a]C[5a]S[5a]) +60W H15 H(C[5]C[5,6]N[5]H) +60W H16 H(C[5]C[5,6]N[5]H) +60W H17 H(C[5]C[5,6]N[5]H) +60W H18 H(C[5]C[5,6]N[5]H) +60W H19 H(NC[6]H) +60W H21 H(NC[6]H) +60W H20 H(N[6]C[5,6]C[6]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -60W C13 O1 SINGLE n 1.435 0.0110 1.435 0.0110 -60W C12 O1 SINGLE n 1.344 0.0100 1.344 0.0100 -60W C S SINGLE y 1.695 0.0200 1.695 0.0200 -60W C1 C DOUBLE y 1.389 0.0200 1.389 0.0200 -60W C3 S SINGLE y 1.695 0.0200 1.695 0.0200 -60W C12 N4 DOUBLE y 1.328 0.0117 1.328 0.0117 -60W C12 C14 SINGLE y 1.382 0.0108 1.382 0.0108 -60W C20 C21 DOUBLE y 1.383 0.0100 1.383 0.0100 -60W C16 C21 SINGLE y 1.393 0.0100 1.393 0.0100 -60W C14 F SINGLE n 1.348 0.0100 1.348 0.0100 -60W C20 C19 SINGLE y 1.377 0.0100 1.377 0.0100 -60W C11 N4 SINGLE y 1.361 0.0128 1.361 0.0128 -60W C14 C15 DOUBLE y 1.378 0.0116 1.378 0.0116 -60W C1 C16 SINGLE n 1.473 0.0100 1.473 0.0100 -60W C1 C2 SINGLE y 1.422 0.0200 1.422 0.0200 -60W C16 C17 DOUBLE y 1.391 0.0100 1.391 0.0100 -60W C10 N3 SINGLE n 1.470 0.0105 1.470 0.0105 -60W C4 C10 SINGLE n 1.537 0.0100 1.537 0.0100 -60W C2 C3 DOUBLE y 1.346 0.0179 1.346 0.0179 -60W C3 C4 SINGLE n 1.490 0.0100 1.490 0.0100 -60W C18 C19 DOUBLE y 1.386 0.0100 1.386 0.0100 -60W C11 N3 SINGLE n 1.390 0.0200 1.390 0.0200 -60W C11 N5 DOUBLE y 1.361 0.0128 1.361 0.0128 -60W C15 N5 SINGLE y 1.336 0.0100 1.336 0.0100 -60W C17 C18 SINGLE y 1.392 0.0100 1.392 0.0100 -60W N3 C9 SINGLE n 1.470 0.0105 1.470 0.0105 -60W C4 C8 SINGLE n 1.558 0.0129 1.558 0.0129 -60W C4 N SINGLE n 1.461 0.0100 1.461 0.0100 -60W C22 C18 SINGLE n 1.443 0.0100 1.443 0.0100 -60W C8 C9 SINGLE n 1.531 0.0175 1.531 0.0175 -60W C8 C7 SINGLE n 1.500 0.0100 1.500 0.0100 -60W C5 N SINGLE n 1.370 0.0200 1.370 0.0200 -60W C22 N6 TRIPLE n 1.149 0.0200 1.149 0.0200 -60W C7 O DOUBLE n 1.222 0.0130 1.222 0.0130 -60W C7 N2 SINGLE n 1.376 0.0151 1.376 0.0151 -60W C5 N2 SINGLE n 1.361 0.0100 1.361 0.0100 -60W C5 N1 DOUBLE n 1.401 0.0200 1.401 0.0200 -60W C6 N2 SINGLE n 1.476 0.0147 1.476 0.0147 -60W C2 H1 SINGLE n 1.082 0.0130 0.942 0.0169 -60W C6 H2 SINGLE n 1.089 0.0100 0.970 0.0158 -60W C6 H3 SINGLE n 1.089 0.0100 0.970 0.0158 -60W C6 H4 SINGLE n 1.089 0.0100 0.970 0.0158 -60W C8 H5 SINGLE n 1.089 0.0100 0.993 0.0100 -60W C13 H6 SINGLE n 1.089 0.0100 0.971 0.0157 -60W C13 H7 SINGLE n 1.089 0.0100 0.971 0.0157 -60W C13 H8 SINGLE n 1.089 0.0100 0.971 0.0157 -60W C15 H9 SINGLE n 1.082 0.0130 0.936 0.0100 -60W C17 H10 SINGLE n 1.082 0.0130 0.932 0.0100 -60W C20 H11 SINGLE n 1.082 0.0130 0.945 0.0124 -60W C21 H12 SINGLE n 1.082 0.0130 0.942 0.0125 -60W C19 H13 SINGLE n 1.082 0.0130 0.941 0.0168 -60W C H14 SINGLE n 1.082 0.0130 0.942 0.0200 -60W C10 H15 SINGLE n 1.089 0.0100 0.980 0.0174 -60W C10 H16 SINGLE n 1.089 0.0100 0.980 0.0174 -60W C9 H17 SINGLE n 1.089 0.0100 0.980 0.0174 -60W C9 H18 SINGLE n 1.089 0.0100 0.980 0.0174 -60W N1 H19 SINGLE n 1.016 0.0100 0.879 0.0200 -60W N1 H21 SINGLE n 1.016 0.0100 0.879 0.0200 -60W N H20 SINGLE n 1.016 0.0100 0.874 0.0200 +60W C13 O1 SINGLE n 1.436 0.0136 1.436 0.0136 +60W C12 O1 SINGLE n 1.346 0.0100 1.346 0.0100 +60W C S SINGLE y 1.708 0.0114 1.708 0.0114 +60W C1 C DOUBLE y 1.373 0.0100 1.373 0.0100 +60W C3 S SINGLE y 1.714 0.0182 1.714 0.0182 +60W C12 N4 DOUBLE y 1.330 0.0121 1.330 0.0121 +60W C12 C14 SINGLE y 1.383 0.0125 1.383 0.0125 +60W C20 C21 DOUBLE y 1.384 0.0100 1.384 0.0100 +60W C16 C21 SINGLE y 1.392 0.0100 1.392 0.0100 +60W C14 F SINGLE n 1.348 0.0111 1.348 0.0111 +60W C20 C19 SINGLE y 1.382 0.0121 1.382 0.0121 +60W C11 N4 SINGLE y 1.344 0.0167 1.344 0.0167 +60W C14 C15 DOUBLE y 1.378 0.0150 1.378 0.0150 +60W C1 C16 SINGLE n 1.470 0.0100 1.470 0.0100 +60W C1 C2 SINGLE y 1.409 0.0200 1.409 0.0200 +60W C16 C17 DOUBLE y 1.389 0.0100 1.389 0.0100 +60W C10 N3 SINGLE n 1.464 0.0125 1.464 0.0125 +60W C4 C10 SINGLE n 1.540 0.0100 1.540 0.0100 +60W C2 C3 DOUBLE y 1.348 0.0200 1.348 0.0200 +60W C3 C4 SINGLE n 1.495 0.0116 1.495 0.0116 +60W C18 C19 DOUBLE y 1.390 0.0127 1.390 0.0127 +60W C11 N3 SINGLE n 1.397 0.0200 1.397 0.0200 +60W C11 N5 DOUBLE y 1.360 0.0183 1.360 0.0183 +60W C15 N5 SINGLE y 1.337 0.0100 1.337 0.0100 +60W C17 C18 SINGLE y 1.390 0.0100 1.390 0.0100 +60W N3 C9 SINGLE n 1.464 0.0128 1.464 0.0128 +60W C4 C8 SINGLE n 1.559 0.0122 1.559 0.0122 +60W C4 N SINGLE n 1.458 0.0169 1.458 0.0169 +60W C22 C18 SINGLE n 1.443 0.0100 1.443 0.0100 +60W C8 C9 SINGLE n 1.532 0.0163 1.532 0.0163 +60W C8 C7 SINGLE n 1.502 0.0100 1.502 0.0100 +60W C5 N SINGLE n 1.336 0.0200 1.336 0.0200 +60W C22 N6 TRIPLE n 1.143 0.0104 1.143 0.0104 +60W C7 O DOUBLE n 1.215 0.0131 1.215 0.0131 +60W C7 N2 SINGLE n 1.377 0.0113 1.377 0.0113 +60W C5 N2 SINGLE n 1.398 0.0200 1.398 0.0200 +60W C5 N1 DOUBLE n 1.330 0.0197 1.330 0.0197 +60W C6 N2 SINGLE n 1.470 0.0100 1.470 0.0100 +60W C2 H1 SINGLE n 1.085 0.0150 0.940 0.0147 +60W C6 H2 SINGLE n 1.092 0.0100 0.971 0.0200 +60W C6 H3 SINGLE n 1.092 0.0100 0.971 0.0200 +60W C6 H4 SINGLE n 1.092 0.0100 0.971 0.0200 +60W C8 H5 SINGLE n 1.092 0.0100 0.987 0.0171 +60W C13 H6 SINGLE n 1.092 0.0100 0.971 0.0159 +60W C13 H7 SINGLE n 1.092 0.0100 0.971 0.0159 +60W C13 H8 SINGLE n 1.092 0.0100 0.971 0.0159 +60W C15 H9 SINGLE n 1.085 0.0150 0.941 0.0106 +60W C17 H10 SINGLE n 1.085 0.0150 0.937 0.0100 +60W C20 H11 SINGLE n 1.085 0.0150 0.948 0.0134 +60W C21 H12 SINGLE n 1.085 0.0150 0.942 0.0135 +60W C19 H13 SINGLE n 1.085 0.0150 0.943 0.0163 +60W C H14 SINGLE n 1.085 0.0150 0.940 0.0100 +60W C10 H15 SINGLE n 1.092 0.0100 0.980 0.0188 +60W C10 H16 SINGLE n 1.092 0.0100 0.980 0.0188 +60W C9 H17 SINGLE n 1.092 0.0100 0.980 0.0188 +60W C9 H18 SINGLE n 1.092 0.0100 0.980 0.0188 +60W N1 H19 SINGLE n 1.013 0.0120 0.871 0.0200 +60W N1 H21 SINGLE n 1.013 0.0120 0.871 0.0200 +60W N H20 SINGLE n 1.013 0.0120 0.875 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -152,107 +213,108 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -60W C C1 C16 127.795 2.56 -60W C C1 C2 106.833 1.50 -60W C16 C1 C2 125.372 1.62 -60W C1 C2 C3 108.133 2.27 -60W C1 C2 H1 125.359 1.50 -60W C3 C2 H1 126.508 1.50 -60W S C3 C2 108.345 3.00 -60W S C3 C4 121.632 3.00 -60W C2 C3 C4 130.023 2.40 -60W C10 C4 C3 115.058 2.94 -60W C10 C4 C8 102.638 2.08 -60W C10 C4 N 111.306 3.00 -60W C3 C4 C8 115.058 2.94 -60W C3 C4 N 113.333 2.80 -60W C8 C4 N 109.653 2.87 -60W N C5 N2 118.400 2.84 -60W N C5 N1 119.824 1.58 -60W N2 C5 N1 121.776 1.50 -60W N2 C6 H2 109.481 1.50 -60W N2 C6 H3 109.481 1.50 -60W N2 C6 H4 109.481 1.50 -60W H2 C6 H3 109.428 1.50 -60W H2 C6 H4 109.428 1.50 -60W H3 C6 H4 109.428 1.50 -60W C4 C8 C9 102.638 2.08 -60W C4 C8 C7 112.393 3.00 -60W C4 C8 H5 109.946 2.14 -60W C9 C8 C7 117.066 3.00 -60W C9 C8 H5 108.225 1.50 -60W C7 C8 H5 110.631 1.50 -60W N4 C11 N3 116.744 1.50 -60W N4 C11 N5 126.513 1.78 -60W N3 C11 N5 116.744 1.50 -60W O1 C12 N4 119.963 2.62 -60W O1 C12 C14 118.616 1.50 -60W N4 C12 C14 121.421 1.50 -60W O1 C13 H6 109.390 1.50 -60W O1 C13 H7 109.390 1.50 -60W O1 C13 H8 109.390 1.50 -60W H6 C13 H7 109.509 1.50 -60W H6 C13 H8 109.509 1.50 -60W H7 C13 H8 109.509 1.50 -60W C12 C14 F 120.473 1.50 -60W C12 C14 C15 117.680 1.50 -60W F C14 C15 121.847 1.51 -60W C14 C15 N5 121.371 1.50 -60W C14 C15 H9 119.827 1.50 -60W N5 C15 H9 118.803 1.50 -60W C21 C16 C1 120.457 1.50 -60W C21 C16 C17 119.087 1.50 -60W C1 C16 C17 120.457 1.50 -60W C16 C17 C18 120.328 1.50 -60W C16 C17 H10 119.752 1.50 -60W C18 C17 H10 119.919 1.50 -60W C21 C20 C19 120.772 1.50 -60W C21 C20 H11 119.559 1.50 -60W C19 C20 H11 119.669 1.50 -60W C20 C21 C16 120.930 1.50 -60W C20 C21 H12 119.635 1.50 -60W C16 C21 H12 119.435 1.50 -60W C18 C22 N6 177.968 1.50 -60W C19 C18 C17 119.530 1.50 -60W C19 C18 C22 120.310 1.50 -60W C17 C18 C22 120.160 1.50 -60W C20 C19 C18 119.353 1.50 -60W C20 C19 H13 120.083 1.50 -60W C18 C19 H13 120.564 1.50 -60W S C C1 108.345 3.00 -60W S C H14 122.632 3.00 -60W C1 C H14 129.023 3.00 -60W C S C3 108.345 3.00 -60W N3 C10 C4 102.804 1.50 -60W N3 C10 H15 111.070 1.50 -60W N3 C10 H16 111.070 1.50 -60W C4 C10 H15 110.336 1.62 -60W C4 C10 H16 110.336 1.62 -60W H15 C10 H16 108.986 1.50 -60W C10 N3 C11 123.667 2.19 -60W C10 N3 C9 112.667 1.50 -60W C11 N3 C9 123.667 2.19 -60W N3 C9 C8 102.804 1.50 -60W N3 C9 H17 111.070 1.50 -60W N3 C9 H18 111.070 1.50 -60W C8 C9 H17 111.508 1.50 -60W C8 C9 H18 111.508 1.50 -60W H17 C9 H18 109.039 1.50 -60W C8 C7 O 123.546 1.55 -60W C8 C7 N2 116.152 1.83 -60W O C7 N2 120.301 1.50 -60W C7 N2 C5 122.258 2.15 -60W C7 N2 C6 117.411 1.50 -60W C5 N2 C6 120.331 1.50 -60W C5 N1 H19 119.948 1.50 -60W C5 N1 H21 119.948 1.50 -60W H19 N1 H21 120.105 1.81 -60W C4 N C5 122.140 3.00 -60W C4 N H20 118.346 2.73 -60W C5 N H20 119.514 1.50 -60W C11 N5 C15 115.603 1.50 -60W C12 N4 C11 117.413 1.50 -60W C13 O1 C12 117.471 1.50 +60W C C1 C16 123.808 2.85 +60W C C1 C2 110.109 1.50 +60W C16 C1 C2 126.083 3.00 +60W C1 C2 C3 108.098 3.00 +60W C1 C2 H1 125.491 1.74 +60W C3 C2 H1 126.411 2.83 +60W S C3 C2 109.724 2.01 +60W S C3 C4 122.918 3.00 +60W C2 C3 C4 127.357 3.00 +60W C10 C4 C3 114.955 3.00 +60W C10 C4 C8 102.599 3.00 +60W C10 C4 N 111.606 3.00 +60W C3 C4 C8 113.804 1.50 +60W C3 C4 N 112.904 3.00 +60W C8 C4 N 109.947 3.00 +60W N C5 N2 118.047 3.00 +60W N C5 N1 121.097 1.50 +60W N2 C5 N1 120.856 2.41 +60W N2 C6 H2 109.472 1.50 +60W N2 C6 H3 109.472 1.50 +60W N2 C6 H4 109.472 1.50 +60W H2 C6 H3 109.444 1.72 +60W H2 C6 H4 109.444 1.72 +60W H3 C6 H4 109.444 1.72 +60W C4 C8 C9 102.599 3.00 +60W C4 C8 C7 112.188 3.00 +60W C4 C8 H5 108.541 2.44 +60W C9 C8 C7 115.040 3.00 +60W C9 C8 H5 108.413 1.50 +60W C7 C8 H5 110.338 1.56 +60W N4 C11 N3 116.800 3.00 +60W N4 C11 N5 126.401 3.00 +60W N3 C11 N5 116.800 3.00 +60W O1 C12 N4 120.105 3.00 +60W O1 C12 C14 118.512 1.50 +60W N4 C12 C14 121.382 1.50 +60W O1 C13 H6 109.416 1.50 +60W O1 C13 H7 109.416 1.50 +60W O1 C13 H8 109.416 1.50 +60W H6 C13 H7 109.501 1.55 +60W H6 C13 H8 109.501 1.55 +60W H7 C13 H8 109.501 1.55 +60W C12 C14 F 120.570 1.50 +60W C12 C14 C15 117.735 1.55 +60W F C14 C15 121.695 1.65 +60W C14 C15 N5 121.504 1.50 +60W C14 C15 H9 119.701 1.50 +60W N5 C15 H9 118.795 1.50 +60W C21 C16 C1 120.522 1.66 +60W C21 C16 C17 118.956 1.50 +60W C1 C16 C17 120.522 1.66 +60W C16 C17 C18 120.999 1.50 +60W C16 C17 H10 119.404 1.50 +60W C18 C17 H10 119.597 1.50 +60W C21 C20 C19 120.550 1.50 +60W C21 C20 H11 119.681 1.50 +60W C19 C20 H11 119.769 1.50 +60W C20 C21 C16 120.909 1.50 +60W C20 C21 H12 119.653 1.50 +60W C16 C21 H12 119.438 1.50 +60W C18 C22 N6 180.000 3.00 +60W C19 C18 C17 119.459 1.50 +60W C19 C18 C22 120.343 1.50 +60W C17 C18 C22 120.198 1.50 +60W C20 C19 C18 119.128 1.50 +60W C20 C19 H13 120.222 1.50 +60W C18 C19 H13 120.651 1.50 +60W S C C1 111.733 1.50 +60W S C H14 123.907 2.49 +60W C1 C H14 124.361 3.00 +60W C S C3 100.336 1.50 +60W N3 C10 C4 102.684 3.00 +60W N3 C10 H15 111.135 1.50 +60W N3 C10 H16 111.135 1.50 +60W C4 C10 H15 110.336 2.67 +60W C4 C10 H16 110.336 2.67 +60W H15 C10 H16 109.021 1.50 +60W C10 N3 C11 123.442 3.00 +60W C10 N3 C9 113.117 1.50 +60W C11 N3 C9 123.442 3.00 +60W N3 C9 C8 102.684 3.00 +60W N3 C9 H17 111.135 1.50 +60W N3 C9 H18 111.135 1.50 +60W C8 C9 H17 111.326 1.50 +60W C8 C9 H18 111.326 1.50 +60W H17 C9 H18 109.089 1.50 +60W C8 C7 O 122.817 1.80 +60W C8 C7 N2 116.666 3.00 +60W O C7 N2 120.517 1.50 +60W C7 N2 C5 121.168 3.00 +60W C7 N2 C6 118.036 1.50 +60W C5 N2 C6 120.796 1.51 +60W C5 N1 H19 119.833 3.00 +60W C5 N1 H21 119.833 3.00 +60W H19 N1 H21 120.335 3.00 +60W C4 N C5 122.493 3.00 +60W C4 N H20 118.394 3.00 +60W C5 N H20 119.113 3.00 +60W C11 N5 C15 115.607 1.50 +60W C12 N4 C11 117.370 1.65 +60W C13 O1 C12 117.402 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -263,41 +325,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -60W const_47 C C1 C2 C3 0.000 10.0 2 -60W sp2_sp2_15 C C1 C16 C21 180.000 5.0 2 -60W const_36 S C C1 C16 180.000 10.0 2 -60W const_11 F C14 C15 N5 180.000 10.0 2 -60W const_13 C14 C15 N5 C11 0.000 10.0 2 -60W const_51 C21 C16 C17 C18 0.000 10.0 2 -60W const_17 C1 C16 C21 C20 180.000 10.0 2 -60W const_32 C16 C17 C18 C22 180.000 10.0 2 -60W const_19 C19 C20 C21 C16 0.000 10.0 2 -60W const_23 C18 C19 C20 C21 0.000 10.0 2 -60W other_tor_1 N6 C22 C18 C19 90.000 10.0 1 -60W const_29 C22 C18 C19 C20 180.000 10.0 2 -60W const_43 C1 C2 C3 S 0.000 10.0 2 -60W const_39 C1 C S C3 0.000 10.0 2 -60W sp2_sp3_4 C11 N3 C10 C4 180.000 10.0 6 -60W sp2_sp3_7 C10 N3 C9 C8 0.000 10.0 6 -60W sp2_sp2_4 O C7 N2 C6 0.000 5.0 2 -60W const_41 C2 C3 S C 0.000 10.0 2 -60W sp2_sp3_19 S C3 C4 C10 150.000 10.0 6 -60W sp3_sp3_2 N3 C10 C4 C3 180.000 10.0 3 -60W sp2_sp3_26 C5 N C4 C10 120.000 10.0 6 -60W sp3_sp3_19 C10 C4 C8 C9 60.000 10.0 3 -60W sp2_sp2_8 N1 C5 N2 C6 0.000 5.0 2 -60W sp2_sp2_23 N C5 N1 H19 180.000 5.0 2 -60W sp2_sp2_11 N1 C5 N C4 180.000 5.0 2 -60W sp2_sp3_31 C7 N2 C6 H2 150.000 10.0 6 -60W sp3_sp3_10 C4 C8 C9 N3 -60.000 10.0 3 -60W sp2_sp3_16 O C7 C8 C4 180.000 10.0 6 -60W sp2_sp2_19 N4 C11 N3 C10 180.000 5.0 2 -60W const_55 N4 C11 N5 C15 0.000 10.0 2 -60W const_sp2_sp2_2 N3 C11 N4 C12 180.000 5.0 2 -60W const_sp2_sp2_8 O1 C12 C14 F 0.000 5.0 2 -60W const_sp2_sp2_4 O1 C12 N4 C11 180.000 5.0 2 -60W sp2_sp2_13 N4 C12 O1 C13 180.000 5.0 2 -60W sp3_sp3_29 H6 C13 O1 C12 -60.000 10.0 3 +60W const_0 C C1 C2 C3 0.000 0.0 1 +60W sp2_sp2_1 C C1 C16 C21 180.000 5.0 2 +60W const_1 S C C1 C16 180.000 0.0 1 +60W const_2 F C14 C15 N5 180.000 0.0 1 +60W const_3 C14 C15 N5 C11 0.000 0.0 1 +60W const_4 C21 C16 C17 C18 0.000 0.0 1 +60W const_5 C1 C16 C21 C20 180.000 0.0 1 +60W const_6 C16 C17 C18 C22 180.000 0.0 1 +60W const_7 C19 C20 C21 C16 0.000 0.0 1 +60W const_8 C18 C19 C20 C21 0.000 0.0 1 +60W const_9 C22 C18 C19 C20 180.000 0.0 1 +60W const_10 C1 C2 C3 S 0.000 0.0 1 +60W const_11 C1 C S C3 0.000 0.0 1 +60W sp2_sp3_1 C11 N3 C10 C4 180.000 20.0 6 +60W sp2_sp3_2 C10 N3 C9 C8 0.000 20.0 6 +60W sp2_sp2_2 O C7 N2 C6 0.000 5.0 1 +60W const_12 C2 C3 S C 0.000 0.0 1 +60W sp2_sp3_3 S C3 C4 C10 150.000 20.0 6 +60W sp3_sp3_1 N3 C10 C4 C3 180.000 10.0 3 +60W sp2_sp3_4 C5 N C4 C10 120.000 20.0 6 +60W sp3_sp3_2 C10 C4 C8 C9 60.000 10.0 3 +60W sp2_sp2_3 N1 C5 N2 C6 0.000 5.0 1 +60W sp2_sp2_4 N C5 N1 H19 180.000 5.0 2 +60W sp2_sp2_5 N1 C5 N C4 180.000 5.0 1 +60W sp2_sp3_5 C7 N2 C6 H2 150.000 20.0 6 +60W sp3_sp3_3 C4 C8 C9 N3 -60.000 10.0 3 +60W sp2_sp3_6 O C7 C8 C4 180.000 20.0 6 +60W sp2_sp2_6 N4 C11 N3 C10 180.000 5.0 2 +60W const_13 N4 C11 N5 C15 0.000 0.0 1 +60W const_14 N3 C11 N4 C12 180.000 0.0 1 +60W const_15 O1 C12 C14 F 0.000 0.0 1 +60W const_16 O1 C12 N4 C11 180.000 0.0 1 +60W sp2_sp2_7 N4 C12 O1 C13 180.000 5.0 2 +60W sp2_sp3_7 H6 C13 O1 C12 -60.000 20.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -306,87 +368,124 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -60W chir_1 C4 N C3 C10 negative -60W chir_2 C8 C7 C4 C9 negative +60W chir_1 C4 N C3 C10 negative +60W chir_2 C8 C7 C4 C9 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -60W plan-1 C 0.020 -60W plan-1 C1 0.020 -60W plan-1 C16 0.020 -60W plan-1 C2 0.020 -60W plan-1 C3 0.020 -60W plan-1 C4 0.020 -60W plan-1 H1 0.020 -60W plan-1 H14 0.020 -60W plan-1 S 0.020 -60W plan-2 C11 0.020 -60W plan-2 C12 0.020 -60W plan-2 C14 0.020 -60W plan-2 C15 0.020 -60W plan-2 F 0.020 -60W plan-2 H9 0.020 -60W plan-2 N3 0.020 -60W plan-2 N4 0.020 -60W plan-2 N5 0.020 -60W plan-2 O1 0.020 -60W plan-3 C1 0.020 -60W plan-3 C16 0.020 -60W plan-3 C17 0.020 -60W plan-3 C18 0.020 -60W plan-3 C19 0.020 -60W plan-3 C20 0.020 -60W plan-3 C21 0.020 -60W plan-3 C22 0.020 -60W plan-3 H10 0.020 -60W plan-3 H11 0.020 -60W plan-3 H12 0.020 -60W plan-3 H13 0.020 -60W plan-4 C5 0.020 -60W plan-4 N 0.020 -60W plan-4 N1 0.020 -60W plan-4 N2 0.020 -60W plan-5 C10 0.020 -60W plan-5 C11 0.020 -60W plan-5 C9 0.020 -60W plan-5 N3 0.020 -60W plan-6 C7 0.020 -60W plan-6 C8 0.020 -60W plan-6 N2 0.020 -60W plan-6 O 0.020 -60W plan-7 C5 0.020 -60W plan-7 C6 0.020 -60W plan-7 C7 0.020 -60W plan-7 N2 0.020 -60W plan-8 C5 0.020 -60W plan-8 H19 0.020 -60W plan-8 H21 0.020 -60W plan-8 N1 0.020 -60W plan-9 C4 0.020 -60W plan-9 C5 0.020 -60W plan-9 H20 0.020 -60W plan-9 N 0.020 +60W plan-1 C 0.020 +60W plan-1 C1 0.020 +60W plan-1 C16 0.020 +60W plan-1 C2 0.020 +60W plan-1 C3 0.020 +60W plan-1 C4 0.020 +60W plan-1 H1 0.020 +60W plan-1 H14 0.020 +60W plan-1 S 0.020 +60W plan-2 C11 0.020 +60W plan-2 C12 0.020 +60W plan-2 C14 0.020 +60W plan-2 C15 0.020 +60W plan-2 F 0.020 +60W plan-2 H9 0.020 +60W plan-2 N3 0.020 +60W plan-2 N4 0.020 +60W plan-2 N5 0.020 +60W plan-2 O1 0.020 +60W plan-3 C1 0.020 +60W plan-3 C16 0.020 +60W plan-3 C17 0.020 +60W plan-3 C18 0.020 +60W plan-3 C19 0.020 +60W plan-3 C20 0.020 +60W plan-3 C21 0.020 +60W plan-3 C22 0.020 +60W plan-3 H10 0.020 +60W plan-3 H11 0.020 +60W plan-3 H12 0.020 +60W plan-3 H13 0.020 +60W plan-4 C5 0.020 +60W plan-4 N 0.020 +60W plan-4 N1 0.020 +60W plan-4 N2 0.020 +60W plan-5 C10 0.020 +60W plan-5 C11 0.020 +60W plan-5 C9 0.020 +60W plan-5 N3 0.020 +60W plan-6 C7 0.020 +60W plan-6 C8 0.020 +60W plan-6 N2 0.020 +60W plan-6 O 0.020 +60W plan-7 C5 0.020 +60W plan-7 C6 0.020 +60W plan-7 C7 0.020 +60W plan-7 N2 0.020 +60W plan-8 C5 0.020 +60W plan-8 H19 0.020 +60W plan-8 H21 0.020 +60W plan-8 N1 0.020 +60W plan-9 C4 0.020 +60W plan-9 C5 0.020 +60W plan-9 H20 0.020 +60W plan-9 N 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +60W ring-1 C1 YES +60W ring-1 C2 YES +60W ring-1 C3 YES +60W ring-1 C YES +60W ring-1 S YES +60W ring-2 C11 YES +60W ring-2 C12 YES +60W ring-2 C14 YES +60W ring-2 C15 YES +60W ring-2 N5 YES +60W ring-2 N4 YES +60W ring-3 C16 YES +60W ring-3 C17 YES +60W ring-3 C20 YES +60W ring-3 C21 YES +60W ring-3 C18 YES +60W ring-3 C19 YES +60W ring-4 C4 NO +60W ring-4 C8 NO +60W ring-4 C10 NO +60W ring-4 N3 NO +60W ring-4 C9 NO +60W ring-5 C4 NO +60W ring-5 C5 NO +60W ring-5 C8 NO +60W ring-5 C7 NO +60W ring-5 N2 NO +60W ring-5 N NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -60W SMILES ACDLabs 12.01 c5(c1cc(C#N)ccc1)cc(C43C(CN(c2ncc(c(n2)OC)F)C3)C(=O)N(\C(=N)N4)C)sc5 -60W InChI InChI 1.03 InChI=1S/C23H20FN7O2S/c1-30-20(32)16-10-31(22-27-9-17(24)19(28-22)33-2)12-23(16,29-21(30)26)18-7-15(11-34-18)14-5-3-4-13(6-14)8-25/h3-7,9,11,16H,10,12H2,1-2H3,(H2,26,29)/t16-,23-/m0/s1 -60W InChIKey InChI 1.03 UKGROMSNWKWCLS-HJPURHCSSA-N -60W SMILES_CANONICAL CACTVS 3.385 COc1nc(ncc1F)N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4scc(c4)c5cccc(c5)C#N -60W SMILES CACTVS 3.385 COc1nc(ncc1F)N2C[CH]3C(=O)N(C)C(=N)N[C]3(C2)c4scc(c4)c5cccc(c5)C#N -60W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "[H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3ncc(c(n3)OC)F)c4cc(cs4)c5cccc(c5)C#N" -60W SMILES "OpenEye OEToolkits" 2.0.4 CN1C(=O)C2CN(CC2(NC1=N)c3cc(cs3)c4cccc(c4)C#N)c5ncc(c(n5)OC)F +60W SMILES ACDLabs 12.01 "c5(c1cc(C#N)ccc1)cc(C43C(CN(c2ncc(c(n2)OC)F)C3)C(=O)N(\C(=N)N4)C)sc5" +60W InChI InChI 1.03 "InChI=1S/C23H20FN7O2S/c1-30-20(32)16-10-31(22-27-9-17(24)19(28-22)33-2)12-23(16,29-21(30)26)18-7-15(11-34-18)14-5-3-4-13(6-14)8-25/h3-7,9,11,16H,10,12H2,1-2H3,(H2,26,29)/t16-,23-/m0/s1" +60W InChIKey InChI 1.03 UKGROMSNWKWCLS-HJPURHCSSA-N +60W SMILES_CANONICAL CACTVS 3.385 "COc1nc(ncc1F)N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4scc(c4)c5cccc(c5)C#N" +60W SMILES CACTVS 3.385 "COc1nc(ncc1F)N2C[CH]3C(=O)N(C)C(=N)N[C]3(C2)c4scc(c4)c5cccc(c5)C#N" +60W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "[H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3ncc(c(n3)OC)F)c4cc(cs4)c5cccc(c5)C#N" +60W SMILES "OpenEye OEToolkits" 2.0.4 "CN1C(=O)C2CN(CC2(NC1=N)c3cc(cs3)c4cccc(c4)C#N)c5ncc(c(n5)OC)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -60W acedrg 243 "dictionary generator" -60W acedrg_database 11 "data source" -60W rdkit 2017.03.2 "Chemoinformatics tool" -60W refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +60W acedrg 326 "dictionary generator" +60W acedrg_database 12 "data source" +60W rdkit 2023.03.3 "Chemoinformatics tool" +60W servalcat 0.4.120 'optimization tool' diff --git a/6/60Y.cif b/6/60Y.cif index 6541bf40e..727a4696c 100644 --- a/6/60Y.cif +++ b/6/60Y.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,135 +7,193 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -60Y 60Y 3-{5-[(2E,4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile NON-POLYMER 51 32 . -# +60Y 60Y "3-{5-[(2E,4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile" NON-POLYMER 51 32 . + data_comp_60Y -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -60Y C20 C CR16 0 27.257 11.851 19.076 -60Y C13 C CR6 0 15.332 9.554 21.271 -60Y C11 C CR6 0 17.860 10.335 21.454 -60Y C17 C CR6 0 28.481 9.997 20.737 -60Y C10 C CH2 0 20.310 10.120 20.812 -60Y C12 C CR16 0 16.290 9.042 20.417 -60Y C18 C CR16 0 29.255 10.878 19.990 -60Y C15 C CR6 0 26.463 10.974 19.817 -60Y C14 C CR16 0 15.714 10.482 22.222 -60Y C16 C CR16 0 27.088 10.047 20.651 -60Y C19 C CR16 0 28.638 11.797 19.165 -60Y N6 N NSP 0 29.631 8.325 22.348 -60Y C21 C CSP 0 29.115 9.031 21.602 -60Y C1 C CR5 0 24.992 11.032 19.725 -60Y C C CR15 0 24.271 11.311 18.561 -60Y C2 C CR15 0 24.090 10.808 20.849 -60Y C3 C CR5 0 22.766 10.905 20.531 -60Y S S S2 0 22.641 11.286 18.901 -60Y C4 C CT 0 21.577 10.751 21.423 -60Y N3 N NR5 0 19.203 10.753 21.548 -60Y N5 N NRD6 0 16.984 10.894 22.339 -60Y F F F 0 14.047 9.156 21.179 -60Y N4 N NRD6 0 17.574 9.418 20.484 -60Y C9 C CH2 0 19.651 11.878 22.382 -60Y C8 C CH1 0 21.067 12.156 21.874 -60Y C7 C CR6 0 21.964 12.793 22.898 -60Y O O O 0 22.205 13.993 22.903 -60Y N2 N NR6 0 22.469 11.960 23.895 -60Y C6 C CH3 0 23.118 12.618 25.061 -60Y C5 C CR6 0 22.387 10.596 23.809 -60Y N1 N NH2 1 22.767 9.754 24.867 -60Y N N NR6 0 21.941 10.011 22.634 -60Y H1 H H 0 26.850 12.485 18.510 -60Y H2 H H 0 20.242 10.312 19.857 -60Y H3 H H 0 20.310 9.149 20.941 -60Y H4 H H 0 16.042 8.413 19.769 -60Y H5 H H 0 30.194 10.850 20.043 -60Y H6 H H 0 15.074 10.835 22.807 -60Y H7 H H 0 26.573 9.455 21.153 -60Y H8 H H 0 29.163 12.397 18.657 -60Y H9 H H 0 24.599 11.496 17.697 -60Y H10 H H 0 24.405 10.606 21.713 -60Y H11 H H 0 19.653 11.631 23.331 -60Y H12 H H 0 19.071 12.659 22.260 -60Y H13 H H 0 20.991 12.744 21.077 -60Y H14 H H 0 23.335 11.965 25.743 -60Y H15 H H 0 22.514 13.278 25.435 -60Y H16 H H 0 23.932 13.057 24.769 -60Y H17 H H 0 23.615 9.677 25.084 -60Y H19 H H 0 22.156 9.304 25.311 -60Y H18 H H 0 21.883 9.140 22.596 +60Y C20 C1 C CR16 0 5.501 -0.374 0.524 +60Y C13 C2 C CR6 0 -5.108 -4.081 0.536 +60Y C11 C3 C CR6 0 -3.439 -2.050 0.268 +60Y C17 C4 C CR6 0 5.271 -1.773 -1.849 +60Y C10 C5 C CH2 0 -1.372 -0.738 1.006 +60Y C12 C6 C CR16 0 -5.294 -3.155 -0.461 +60Y C18 C7 C CR16 0 6.501 -1.703 -1.209 +60Y C15 C8 C CR6 0 4.248 -0.447 -0.088 +60Y C14 C9 C CR16 0 -4.043 -3.939 1.392 +60Y C16 C10 C CR16 0 4.164 -1.141 -1.294 +60Y C19 C11 C CR16 0 6.604 -1.006 -0.022 +60Y N6 N1 N NSP 0 5.037 -3.069 -4.075 +60Y C21 C12 C CSP 0 5.141 -2.496 -3.091 +60Y C1 C13 C CR5 0 3.062 0.236 0.482 +60Y C C14 C CR15 0 3.101 1.197 1.470 +60Y C2 C15 C CR15 0 1.683 -0.052 0.123 +60Y C3 C16 C CR5 0 0.721 0.684 0.776 +60Y S S1 S S2 0 1.531 1.714 1.862 +60Y C4 C17 C CT 0 -0.776 0.636 0.631 +60Y N3 N2 N NH0 0 -2.529 -0.951 0.127 +60Y N5 N3 N N20 0 -3.182 -2.923 1.281 +60Y F F1 F F 0 -5.959 -5.116 0.673 +60Y N4 N4 N N20 0 -4.467 -2.116 -0.621 +60Y C9 C18 C CH2 0 -2.631 0.086 -0.907 +60Y C8 C19 C CH1 0 -1.261 0.778 -0.851 +60Y C7 C20 C CR6 0 -1.280 2.213 -1.306 +60Y O O1 O O 0 -0.957 2.481 -2.451 +60Y N2 N5 N NH0 0 -1.709 3.206 -0.427 +60Y C6 C21 C CH3 0 -1.999 4.541 -0.997 +60Y C5 C22 C CR6 0 -1.823 2.938 1.005 +60Y N1 N6 N NH2 1 -2.304 3.816 1.928 +60Y N N7 N NH1 0 -1.384 1.716 1.434 +60Y H1 H1 H H 0 5.596 0.087 1.339 +60Y H2 H2 H H 0 -1.645 -0.736 1.947 +60Y H3 H3 H H 0 -0.707 -1.446 0.877 +60Y H4 H4 H H 0 -6.022 -3.247 -1.050 +60Y H5 H5 H H 0 7.259 -2.127 -1.577 +60Y H6 H6 H H 0 -3.911 -4.570 2.076 +60Y H7 H7 H H 0 3.342 -1.197 -1.738 +60Y H8 H8 H H 0 7.440 -0.954 0.421 +60Y H9 H9 H H 0 3.873 1.557 1.868 +60Y H10 H10 H H 0 1.432 -0.685 -0.524 +60Y H11 H11 H H 0 -3.355 0.715 -0.704 +60Y H12 H12 H H 0 -2.789 -0.309 -1.789 +60Y H13 H13 H H 0 -0.645 0.263 -1.426 +60Y H14 H14 H H 0 -2.618 5.017 -0.429 +60Y H15 H15 H H 0 -2.398 4.447 -1.878 +60Y H16 H16 H H 0 -1.174 5.047 -1.069 +60Y H17 H17 H H 0 -2.605 4.604 1.730 +60Y H19 H19 H H 0 -2.315 3.588 2.769 +60Y H18 H18 H H 0 -1.447 1.558 2.295 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +60Y C20 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +60Y C13 C[6a](C[6a]N[6a]H)2(F){1|C<3>} +60Y C11 C[6a](N[6a]C[6a])2(N[5]C[5]2){1|C<3>,2|C<4>,6|H<1>} +60Y C17 C[6a](C[6a]C[6a]H)2(CN){1|H<1>,2|C<3>} +60Y C10 C[5](C[5,6]C[5,6]C[5a]N[6])(N[5]C[6a]C[5])(H)2{1|S<2>,2|N<2>,3|C<3>,4|H<1>} +60Y C12 C[6a](C[6a]C[6a]F)(N[6a]C[6a])(H){1|H<1>,1|N<2>,1|N<3>} +60Y C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +60Y C15 C[6a](C[5a]C[5a]2)(C[6a]C[6a]H)2{1|C<2>,1|S<2>,2|C<3>,3|H<1>} +60Y C14 C[6a](C[6a]C[6a]F)(N[6a]C[6a])(H){1|H<1>,1|N<2>,1|N<3>} +60Y C16 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +60Y C19 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|C<3>} +60Y N6 N(CC[6a]) +60Y C21 C(C[6a]C[6a]2)(N) +60Y C1 C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>} +60Y C C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>} +60Y C2 C[5a](C[5a]C[5,6]S[5a])(C[5a]C[5a]C[6a])(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +60Y C3 C[5a](C[5,6]C[5,6]C[5]N[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|N<3>,3|C<3>,5|H<1>} +60Y S S[5a](C[5a]C[5,6]C[5a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,2|C<4>} +60Y C4 C[5,6](C[5,6]C[5]C[6]H)(C[5a]C[5a]S[5a])(C[5]N[5]HH)(N[6]C[6]H){1|O<1>,2|N<3>,3|C<3>,3|H<1>} +60Y N3 N[5](C[5]C[5,6]HH)2(C[6a]N[6a]2){1|H<1>,1|N<3>,4|C<3>} +60Y N5 N[6a](C[6a]N[6a]N[5])(C[6a]C[6a]H){1|C<3>,1|F<1>,2|C<4>} +60Y F F(C[6a]C[6a]2) +60Y N4 N[6a](C[6a]N[6a]N[5])(C[6a]C[6a]H){1|C<3>,1|F<1>,2|C<4>} +60Y C9 C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(H)2{1|C<3>,1|O<1>,2|H<1>,2|N<2>,2|N<3>} +60Y C8 C[5,6](C[5,6]C[5a]C[5]N[6])(C[5]N[5]HH)(C[6]N[6]O)(H){1|C<4>,1|S<2>,3|C<3>,3|H<1>} +60Y C7 C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6]C)(O){1|C<3>,1|C<4>,2|H<1>,3|N<3>} +60Y O O(C[6]C[5,6]N[6]) +60Y N2 N[6](C[6]C[5,6]O)(C[6]N[6]N)(CH3){2|C<4>,2|H<1>} +60Y C6 C(N[6]C[6]2)(H)3 +60Y C5 C[6](N[6]C[5,6]H)(N[6]C[6]C)(NHH){1|C<3>,1|O<1>,2|C<4>} +60Y N1 N(C[6]N[6]2)(H)2 +60Y N N[6](C[5,6]C[5,6]C[5a]C[5])(C[6]N[6]N)(H){1|N<3>,1|S<2>,2|C<3>,2|C<4>,3|H<1>} +60Y H1 H(C[6a]C[6a]2) +60Y H2 H(C[5]C[5,6]N[5]H) +60Y H3 H(C[5]C[5,6]N[5]H) +60Y H4 H(C[6a]C[6a]N[6a]) +60Y H5 H(C[6a]C[6a]2) +60Y H6 H(C[6a]C[6a]N[6a]) +60Y H7 H(C[6a]C[6a]2) +60Y H8 H(C[6a]C[6a]2) +60Y H9 H(C[5a]C[5a]S[5a]) +60Y H10 H(C[5a]C[5a]2) +60Y H11 H(C[5]C[5,6]N[5]H) +60Y H12 H(C[5]C[5,6]N[5]H) +60Y H13 H(C[5,6]C[5,6]C[5]C[6]) +60Y H14 H(CN[6]HH) +60Y H15 H(CN[6]HH) +60Y H16 H(CN[6]HH) +60Y H17 H(NC[6]H) +60Y H19 H(NC[6]H) +60Y H18 H(N[6]C[5,6]C[6]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -60Y C S SINGLE y 1.695 0.0200 1.695 0.0200 -60Y C1 C DOUBLE y 1.389 0.0200 1.389 0.0200 -60Y C20 C19 DOUBLE y 1.383 0.0100 1.383 0.0100 -60Y C20 C15 SINGLE y 1.393 0.0100 1.393 0.0100 -60Y C3 S SINGLE y 1.695 0.0200 1.695 0.0200 -60Y C18 C19 SINGLE y 1.377 0.0100 1.377 0.0100 -60Y C15 C1 SINGLE n 1.473 0.0100 1.473 0.0100 -60Y C1 C2 SINGLE y 1.422 0.0200 1.422 0.0200 -60Y C15 C16 DOUBLE y 1.391 0.0100 1.391 0.0100 -60Y C17 C18 DOUBLE y 1.386 0.0100 1.386 0.0100 -60Y C2 C3 DOUBLE y 1.346 0.0179 1.346 0.0179 -60Y C3 C4 SINGLE n 1.490 0.0100 1.490 0.0100 -60Y C12 N4 SINGLE y 1.336 0.0100 1.336 0.0100 -60Y C13 C12 DOUBLE y 1.374 0.0120 1.374 0.0120 -60Y C11 N4 DOUBLE y 1.361 0.0128 1.361 0.0128 -60Y C10 C4 SINGLE n 1.537 0.0100 1.537 0.0100 -60Y C10 N3 SINGLE n 1.470 0.0105 1.470 0.0105 -60Y C17 C16 SINGLE y 1.392 0.0100 1.392 0.0100 -60Y C17 C21 SINGLE n 1.443 0.0100 1.443 0.0100 -60Y C4 C8 SINGLE n 1.558 0.0129 1.558 0.0129 -60Y C4 N SINGLE n 1.461 0.0100 1.461 0.0100 -60Y C13 F SINGLE n 1.348 0.0100 1.348 0.0100 -60Y C13 C14 SINGLE y 1.374 0.0120 1.374 0.0120 -60Y C11 N3 SINGLE n 1.390 0.0200 1.390 0.0200 -60Y C11 N5 SINGLE y 1.361 0.0128 1.361 0.0128 -60Y N3 C9 SINGLE n 1.470 0.0105 1.470 0.0105 -60Y C9 C8 SINGLE n 1.531 0.0175 1.531 0.0175 -60Y C8 C7 SINGLE n 1.500 0.0100 1.500 0.0100 -60Y C14 N5 DOUBLE y 1.336 0.0100 1.336 0.0100 -60Y N6 C21 TRIPLE n 1.149 0.0200 1.149 0.0200 -60Y C5 N SINGLE n 1.370 0.0200 1.370 0.0200 -60Y C7 O DOUBLE n 1.222 0.0130 1.222 0.0130 -60Y C7 N2 SINGLE n 1.376 0.0151 1.376 0.0151 -60Y N2 C5 SINGLE n 1.361 0.0100 1.361 0.0100 -60Y C5 N1 DOUBLE n 1.401 0.0200 1.401 0.0200 -60Y N2 C6 SINGLE n 1.476 0.0147 1.476 0.0147 -60Y C20 H1 SINGLE n 1.082 0.0130 0.942 0.0125 -60Y C10 H2 SINGLE n 1.089 0.0100 0.980 0.0174 -60Y C10 H3 SINGLE n 1.089 0.0100 0.980 0.0174 -60Y C12 H4 SINGLE n 1.082 0.0130 0.936 0.0100 -60Y C18 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -60Y C14 H6 SINGLE n 1.082 0.0130 0.936 0.0100 -60Y C16 H7 SINGLE n 1.082 0.0130 0.932 0.0100 -60Y C19 H8 SINGLE n 1.082 0.0130 0.945 0.0124 -60Y C H9 SINGLE n 1.082 0.0130 0.942 0.0200 -60Y C2 H10 SINGLE n 1.082 0.0130 0.942 0.0169 -60Y C9 H11 SINGLE n 1.089 0.0100 0.980 0.0174 -60Y C9 H12 SINGLE n 1.089 0.0100 0.980 0.0174 -60Y C8 H13 SINGLE n 1.089 0.0100 0.993 0.0100 -60Y C6 H14 SINGLE n 1.089 0.0100 0.970 0.0158 -60Y C6 H15 SINGLE n 1.089 0.0100 0.970 0.0158 -60Y C6 H16 SINGLE n 1.089 0.0100 0.970 0.0158 -60Y N1 H17 SINGLE n 1.016 0.0100 0.879 0.0200 -60Y N1 H19 SINGLE n 1.016 0.0100 0.879 0.0200 -60Y N H18 SINGLE n 1.016 0.0100 0.874 0.0200 +60Y C S SINGLE y 1.708 0.0114 1.708 0.0114 +60Y C1 C DOUBLE y 1.373 0.0100 1.373 0.0100 +60Y C20 C19 DOUBLE y 1.384 0.0100 1.384 0.0100 +60Y C20 C15 SINGLE y 1.392 0.0100 1.392 0.0100 +60Y C3 S SINGLE y 1.714 0.0182 1.714 0.0182 +60Y C18 C19 SINGLE y 1.382 0.0121 1.382 0.0121 +60Y C15 C1 SINGLE n 1.470 0.0100 1.470 0.0100 +60Y C1 C2 SINGLE y 1.409 0.0200 1.409 0.0200 +60Y C15 C16 DOUBLE y 1.389 0.0100 1.389 0.0100 +60Y C17 C18 DOUBLE y 1.390 0.0127 1.390 0.0127 +60Y C2 C3 DOUBLE y 1.348 0.0200 1.348 0.0200 +60Y C3 C4 SINGLE n 1.495 0.0116 1.495 0.0116 +60Y C12 N4 SINGLE y 1.337 0.0100 1.337 0.0100 +60Y C13 C12 DOUBLE y 1.371 0.0116 1.371 0.0116 +60Y C11 N4 DOUBLE y 1.360 0.0183 1.360 0.0183 +60Y C10 C4 SINGLE n 1.540 0.0100 1.540 0.0100 +60Y C10 N3 SINGLE n 1.464 0.0125 1.464 0.0125 +60Y C17 C16 SINGLE y 1.390 0.0100 1.390 0.0100 +60Y C17 C21 SINGLE n 1.443 0.0100 1.443 0.0100 +60Y C4 C8 SINGLE n 1.559 0.0122 1.559 0.0122 +60Y C4 N SINGLE n 1.458 0.0169 1.458 0.0169 +60Y C13 F SINGLE n 1.347 0.0112 1.347 0.0112 +60Y C13 C14 SINGLE y 1.371 0.0116 1.371 0.0116 +60Y C11 N3 SINGLE n 1.397 0.0200 1.397 0.0200 +60Y C11 N5 SINGLE y 1.360 0.0183 1.360 0.0183 +60Y N3 C9 SINGLE n 1.464 0.0128 1.464 0.0128 +60Y C9 C8 SINGLE n 1.532 0.0163 1.532 0.0163 +60Y C8 C7 SINGLE n 1.502 0.0100 1.502 0.0100 +60Y C14 N5 DOUBLE y 1.337 0.0100 1.337 0.0100 +60Y N6 C21 TRIPLE n 1.143 0.0104 1.143 0.0104 +60Y C5 N SINGLE n 1.336 0.0200 1.336 0.0200 +60Y C7 O DOUBLE n 1.215 0.0131 1.215 0.0131 +60Y C7 N2 SINGLE n 1.377 0.0113 1.377 0.0113 +60Y N2 C5 SINGLE n 1.398 0.0200 1.398 0.0200 +60Y C5 N1 DOUBLE n 1.330 0.0197 1.330 0.0197 +60Y N2 C6 SINGLE n 1.470 0.0100 1.470 0.0100 +60Y C20 H1 SINGLE n 1.085 0.0150 0.942 0.0135 +60Y C10 H2 SINGLE n 1.092 0.0100 0.980 0.0188 +60Y C10 H3 SINGLE n 1.092 0.0100 0.980 0.0188 +60Y C12 H4 SINGLE n 1.085 0.0150 0.941 0.0106 +60Y C18 H5 SINGLE n 1.085 0.0150 0.943 0.0163 +60Y C14 H6 SINGLE n 1.085 0.0150 0.941 0.0106 +60Y C16 H7 SINGLE n 1.085 0.0150 0.937 0.0100 +60Y C19 H8 SINGLE n 1.085 0.0150 0.948 0.0134 +60Y C H9 SINGLE n 1.085 0.0150 0.940 0.0100 +60Y C2 H10 SINGLE n 1.085 0.0150 0.940 0.0147 +60Y C9 H11 SINGLE n 1.092 0.0100 0.980 0.0188 +60Y C9 H12 SINGLE n 1.092 0.0100 0.980 0.0188 +60Y C8 H13 SINGLE n 1.092 0.0100 0.987 0.0171 +60Y C6 H14 SINGLE n 1.092 0.0100 0.971 0.0200 +60Y C6 H15 SINGLE n 1.092 0.0100 0.971 0.0200 +60Y C6 H16 SINGLE n 1.092 0.0100 0.971 0.0200 +60Y N1 H17 SINGLE n 1.013 0.0120 0.871 0.0200 +60Y N1 H19 SINGLE n 1.013 0.0120 0.871 0.0200 +60Y N H18 SINGLE n 1.013 0.0120 0.875 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -144,100 +201,101 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -60Y C19 C20 C15 120.930 1.50 -60Y C19 C20 H1 119.635 1.50 -60Y C15 C20 H1 119.435 1.50 -60Y C12 C13 F 120.994 1.51 -60Y C12 C13 C14 118.011 1.50 -60Y F C13 C14 120.994 1.51 -60Y N4 C11 N3 115.604 1.50 -60Y N4 C11 N5 128.793 1.50 -60Y N3 C11 N5 115.604 1.50 -60Y C18 C17 C16 119.530 1.50 -60Y C18 C17 C21 120.310 1.50 -60Y C16 C17 C21 120.160 1.50 -60Y C4 C10 N3 102.804 1.50 -60Y C4 C10 H2 110.336 1.62 -60Y C4 C10 H3 110.336 1.62 -60Y N3 C10 H2 111.070 1.50 -60Y N3 C10 H3 111.070 1.50 -60Y H2 C10 H3 108.986 1.50 -60Y N4 C12 C13 121.183 1.50 -60Y N4 C12 H4 118.897 1.50 -60Y C13 C12 H4 119.921 1.50 -60Y C19 C18 C17 119.353 1.50 -60Y C19 C18 H5 120.083 1.50 -60Y C17 C18 H5 120.564 1.50 -60Y C20 C15 C1 120.457 1.50 -60Y C20 C15 C16 119.087 1.50 -60Y C1 C15 C16 120.457 1.50 -60Y C13 C14 N5 121.183 1.50 -60Y C13 C14 H6 119.921 1.50 -60Y N5 C14 H6 118.897 1.50 -60Y C15 C16 C17 120.328 1.50 -60Y C15 C16 H7 119.752 1.50 -60Y C17 C16 H7 119.919 1.50 -60Y C20 C19 C18 120.772 1.50 -60Y C20 C19 H8 119.559 1.50 -60Y C18 C19 H8 119.669 1.50 -60Y C17 C21 N6 177.968 1.50 -60Y C C1 C15 127.795 2.56 -60Y C C1 C2 106.833 1.50 -60Y C15 C1 C2 125.372 1.62 -60Y S C C1 108.345 3.00 -60Y S C H9 122.632 3.00 -60Y C1 C H9 129.023 3.00 -60Y C1 C2 C3 108.133 2.27 -60Y C1 C2 H10 125.359 1.50 -60Y C3 C2 H10 126.508 1.50 -60Y S C3 C2 108.345 3.00 -60Y S C3 C4 121.632 3.00 -60Y C2 C3 C4 130.023 2.40 -60Y C S C3 108.345 3.00 -60Y C3 C4 C10 115.058 2.94 -60Y C3 C4 C8 115.058 2.94 -60Y C3 C4 N 113.333 2.80 -60Y C10 C4 C8 102.638 2.08 -60Y C10 C4 N 111.306 3.00 -60Y C8 C4 N 109.653 2.87 -60Y C10 N3 C11 123.667 2.19 -60Y C10 N3 C9 112.667 1.50 -60Y C11 N3 C9 123.667 2.19 -60Y C11 N5 C14 115.415 1.50 -60Y C12 N4 C11 115.415 1.50 -60Y N3 C9 C8 102.804 1.50 -60Y N3 C9 H11 111.070 1.50 -60Y N3 C9 H12 111.070 1.50 -60Y C8 C9 H11 111.508 1.50 -60Y C8 C9 H12 111.508 1.50 -60Y H11 C9 H12 109.039 1.50 -60Y C4 C8 C9 102.638 2.08 -60Y C4 C8 C7 112.393 3.00 -60Y C4 C8 H13 109.946 2.14 -60Y C9 C8 C7 117.066 3.00 -60Y C9 C8 H13 108.225 1.50 -60Y C7 C8 H13 110.631 1.50 -60Y C8 C7 O 123.546 1.55 -60Y C8 C7 N2 116.152 1.83 -60Y O C7 N2 120.301 1.50 -60Y C7 N2 C5 122.258 2.15 -60Y C7 N2 C6 117.411 1.50 -60Y C5 N2 C6 120.331 1.50 -60Y N2 C6 H14 109.481 1.50 -60Y N2 C6 H15 109.481 1.50 -60Y N2 C6 H16 109.481 1.50 -60Y H14 C6 H15 109.428 1.50 -60Y H14 C6 H16 109.428 1.50 -60Y H15 C6 H16 109.428 1.50 -60Y N C5 N2 118.400 2.84 -60Y N C5 N1 119.824 1.58 -60Y N2 C5 N1 121.776 1.50 -60Y C5 N1 H17 119.948 1.50 -60Y C5 N1 H19 119.948 1.50 -60Y H17 N1 H19 120.105 1.81 -60Y C4 N C5 122.140 3.00 -60Y C4 N H18 118.346 2.73 -60Y C5 N H18 119.514 1.50 +60Y C19 C20 C15 120.909 1.50 +60Y C19 C20 H1 119.653 1.50 +60Y C15 C20 H1 119.438 1.50 +60Y C12 C13 F 121.040 1.65 +60Y C12 C13 C14 117.921 1.89 +60Y F C13 C14 121.040 1.65 +60Y N4 C11 N3 115.468 3.00 +60Y N4 C11 N5 129.064 1.50 +60Y N3 C11 N5 115.468 3.00 +60Y C18 C17 C16 119.459 1.50 +60Y C18 C17 C21 120.343 1.50 +60Y C16 C17 C21 120.198 1.50 +60Y C4 C10 N3 102.684 3.00 +60Y C4 C10 H2 110.336 2.67 +60Y C4 C10 H3 110.336 2.67 +60Y N3 C10 H2 111.135 1.50 +60Y N3 C10 H3 111.135 1.50 +60Y H2 C10 H3 109.021 1.50 +60Y N4 C12 C13 121.202 1.50 +60Y N4 C12 H4 118.946 1.50 +60Y C13 C12 H4 119.852 1.50 +60Y C19 C18 C17 119.128 1.50 +60Y C19 C18 H5 120.222 1.50 +60Y C17 C18 H5 120.651 1.50 +60Y C20 C15 C1 120.522 1.66 +60Y C20 C15 C16 118.956 1.50 +60Y C1 C15 C16 120.522 1.66 +60Y C13 C14 N5 121.202 1.50 +60Y C13 C14 H6 119.852 1.50 +60Y N5 C14 H6 118.946 1.50 +60Y C15 C16 C17 120.999 1.50 +60Y C15 C16 H7 119.404 1.50 +60Y C17 C16 H7 119.597 1.50 +60Y C20 C19 C18 120.550 1.50 +60Y C20 C19 H8 119.681 1.50 +60Y C18 C19 H8 119.769 1.50 +60Y C17 C21 N6 180.000 3.00 +60Y C C1 C15 123.808 2.85 +60Y C C1 C2 110.109 1.50 +60Y C15 C1 C2 126.083 3.00 +60Y S C C1 111.733 1.50 +60Y S C H9 123.907 2.49 +60Y C1 C H9 124.361 3.00 +60Y C1 C2 C3 108.098 3.00 +60Y C1 C2 H10 125.491 1.74 +60Y C3 C2 H10 126.411 2.83 +60Y S C3 C2 109.724 2.01 +60Y S C3 C4 122.918 3.00 +60Y C2 C3 C4 127.357 3.00 +60Y C S C3 100.336 1.50 +60Y C3 C4 C10 114.955 3.00 +60Y C3 C4 C8 113.804 1.50 +60Y C3 C4 N 112.904 3.00 +60Y C10 C4 C8 102.599 3.00 +60Y C10 C4 N 111.606 3.00 +60Y C8 C4 N 109.947 3.00 +60Y C10 N3 C11 123.442 3.00 +60Y C10 N3 C9 113.117 1.50 +60Y C11 N3 C9 123.442 3.00 +60Y C11 N5 C14 115.305 1.50 +60Y C12 N4 C11 115.305 1.50 +60Y N3 C9 C8 102.684 3.00 +60Y N3 C9 H11 111.135 1.50 +60Y N3 C9 H12 111.135 1.50 +60Y C8 C9 H11 111.326 1.50 +60Y C8 C9 H12 111.326 1.50 +60Y H11 C9 H12 109.089 1.50 +60Y C4 C8 C9 102.599 3.00 +60Y C4 C8 C7 112.188 3.00 +60Y C4 C8 H13 108.541 2.44 +60Y C9 C8 C7 115.040 3.00 +60Y C9 C8 H13 108.413 1.50 +60Y C7 C8 H13 110.338 1.56 +60Y C8 C7 O 122.817 1.80 +60Y C8 C7 N2 116.666 3.00 +60Y O C7 N2 120.517 1.50 +60Y C7 N2 C5 121.168 3.00 +60Y C7 N2 C6 118.036 1.50 +60Y C5 N2 C6 120.796 1.51 +60Y N2 C6 H14 109.472 1.50 +60Y N2 C6 H15 109.472 1.50 +60Y N2 C6 H16 109.472 1.50 +60Y H14 C6 H15 109.444 1.72 +60Y H14 C6 H16 109.444 1.72 +60Y H15 C6 H16 109.444 1.72 +60Y N C5 N2 118.047 3.00 +60Y N C5 N1 121.097 1.50 +60Y N2 C5 N1 120.856 2.41 +60Y C5 N1 H17 119.833 3.00 +60Y C5 N1 H19 119.833 3.00 +60Y H17 N1 H19 120.335 3.00 +60Y C4 N C5 122.493 3.00 +60Y C4 N H18 118.394 3.00 +60Y C5 N H18 119.113 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -248,39 +306,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -60Y const_13 C18 C19 C20 C15 0.000 10.0 2 -60Y const_47 C1 C15 C20 C19 180.000 10.0 2 -60Y const_34 S C C1 C15 180.000 10.0 2 -60Y const_49 C C1 C2 C3 0.000 10.0 2 -60Y const_37 C1 C S C3 0.000 10.0 2 -60Y const_41 C1 C2 C3 S 0.000 10.0 2 -60Y const_39 C2 C3 S C 0.000 10.0 2 -60Y sp2_sp3_13 S C3 C4 C10 150.000 10.0 6 -60Y sp3_sp3_13 C3 C4 C8 C9 180.000 10.0 3 -60Y sp2_sp3_26 C5 N C4 C3 120.000 10.0 6 -60Y sp2_sp3_1 C10 N3 C9 C8 0.000 10.0 6 -60Y const_sp2_sp2_2 N4 C12 C13 F 180.000 5.0 2 -60Y const_55 F C13 C14 N5 180.000 10.0 2 -60Y sp3_sp3_19 C4 C8 C9 N3 60.000 10.0 3 -60Y sp2_sp3_10 O C7 C8 C4 180.000 10.0 6 -60Y sp2_sp2_4 O C7 N2 C6 0.000 5.0 2 -60Y sp2_sp3_31 C7 N2 C6 H14 150.000 10.0 6 -60Y sp2_sp2_8 N1 C5 N2 C6 0.000 5.0 2 -60Y sp2_sp2_21 N C5 N1 H17 180.000 5.0 2 -60Y sp2_sp2_11 N1 C5 N C4 180.000 5.0 2 -60Y sp2_sp2_17 N4 C11 N3 C10 180.000 5.0 2 -60Y const_sp2_sp2_9 N4 C11 N5 C14 0.000 5.0 2 -60Y const_sp2_sp2_8 N3 C11 N4 C12 180.000 5.0 2 -60Y other_tor_1 N6 C21 C17 C18 90.000 10.0 1 -60Y const_23 C21 C17 C18 C19 180.000 10.0 2 -60Y const_26 C15 C16 C17 C21 180.000 10.0 2 -60Y sp3_sp3_2 N3 C10 C4 C3 180.000 10.0 3 -60Y sp2_sp3_22 C11 N3 C10 C4 180.000 10.0 6 -60Y const_sp2_sp2_5 C13 C12 N4 C11 0.000 5.0 2 -60Y const_17 C17 C18 C19 C20 0.000 10.0 2 -60Y sp2_sp2_13 C C1 C15 C20 180.000 5.0 2 -60Y const_29 C20 C15 C16 C17 0.000 10.0 2 -60Y const_11 C13 C14 N5 C11 0.000 10.0 2 +60Y const_0 C18 C19 C20 C15 0.000 0.0 1 +60Y const_1 C1 C15 C20 C19 180.000 0.0 1 +60Y const_2 S C C1 C15 180.000 0.0 1 +60Y const_3 C C1 C2 C3 0.000 0.0 1 +60Y const_4 C1 C S C3 0.000 0.0 1 +60Y const_5 C1 C2 C3 S 0.000 0.0 1 +60Y const_6 C2 C3 S C 0.000 0.0 1 +60Y sp2_sp3_1 S C3 C4 C10 150.000 20.0 6 +60Y sp3_sp3_1 C3 C4 C8 C9 180.000 10.0 3 +60Y sp2_sp3_2 C5 N C4 C3 120.000 20.0 6 +60Y sp2_sp3_3 C10 N3 C9 C8 0.000 20.0 6 +60Y const_7 N4 C12 C13 F 180.000 0.0 1 +60Y const_8 F C13 C14 N5 180.000 0.0 1 +60Y sp3_sp3_2 C4 C8 C9 N3 60.000 10.0 3 +60Y sp2_sp3_4 O C7 C8 C4 180.000 20.0 6 +60Y sp2_sp2_1 O C7 N2 C6 0.000 5.0 1 +60Y sp2_sp3_5 C7 N2 C6 H14 150.000 20.0 6 +60Y sp2_sp2_2 N1 C5 N2 C6 0.000 5.0 1 +60Y sp2_sp2_3 N C5 N1 H17 180.000 5.0 2 +60Y sp2_sp2_4 N1 C5 N C4 180.000 5.0 1 +60Y sp2_sp2_5 N4 C11 N3 C10 180.000 5.0 2 +60Y const_9 N4 C11 N5 C14 0.000 0.0 1 +60Y const_10 N3 C11 N4 C12 180.000 0.0 1 +60Y const_11 C21 C17 C18 C19 180.000 0.0 1 +60Y const_12 C15 C16 C17 C21 180.000 0.0 1 +60Y sp3_sp3_3 N3 C10 C4 C3 180.000 10.0 3 +60Y sp2_sp3_6 C11 N3 C10 C4 180.000 20.0 6 +60Y const_13 C13 C12 N4 C11 0.000 0.0 1 +60Y const_14 C17 C18 C19 C20 0.000 0.0 1 +60Y sp2_sp2_6 C C1 C15 C20 180.000 5.0 2 +60Y const_15 C20 C15 C16 C17 0.000 0.0 1 +60Y const_16 C13 C14 N5 C11 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -289,87 +347,124 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -60Y chir_1 C4 N C3 C10 negative -60Y chir_2 C8 C7 C4 C9 negative +60Y chir_1 C4 N C3 C10 negative +60Y chir_2 C8 C7 C4 C9 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -60Y plan-1 C1 0.020 -60Y plan-1 C15 0.020 -60Y plan-1 C16 0.020 -60Y plan-1 C17 0.020 -60Y plan-1 C18 0.020 -60Y plan-1 C19 0.020 -60Y plan-1 C20 0.020 -60Y plan-1 C21 0.020 -60Y plan-1 H1 0.020 -60Y plan-1 H5 0.020 -60Y plan-1 H7 0.020 -60Y plan-1 H8 0.020 -60Y plan-2 C 0.020 -60Y plan-2 C1 0.020 -60Y plan-2 C15 0.020 -60Y plan-2 C2 0.020 -60Y plan-2 C3 0.020 -60Y plan-2 C4 0.020 -60Y plan-2 H10 0.020 -60Y plan-2 H9 0.020 -60Y plan-2 S 0.020 -60Y plan-3 C11 0.020 -60Y plan-3 C12 0.020 -60Y plan-3 C13 0.020 -60Y plan-3 C14 0.020 -60Y plan-3 F 0.020 -60Y plan-3 H4 0.020 -60Y plan-3 H6 0.020 -60Y plan-3 N3 0.020 -60Y plan-3 N4 0.020 -60Y plan-3 N5 0.020 -60Y plan-4 C10 0.020 -60Y plan-4 C11 0.020 -60Y plan-4 C9 0.020 -60Y plan-4 N3 0.020 -60Y plan-5 C7 0.020 -60Y plan-5 C8 0.020 -60Y plan-5 N2 0.020 -60Y plan-5 O 0.020 -60Y plan-6 C5 0.020 -60Y plan-6 C6 0.020 -60Y plan-6 C7 0.020 -60Y plan-6 N2 0.020 -60Y plan-7 C5 0.020 -60Y plan-7 N 0.020 -60Y plan-7 N1 0.020 -60Y plan-7 N2 0.020 -60Y plan-8 C5 0.020 -60Y plan-8 H17 0.020 -60Y plan-8 H19 0.020 -60Y plan-8 N1 0.020 -60Y plan-9 C4 0.020 -60Y plan-9 C5 0.020 -60Y plan-9 H18 0.020 -60Y plan-9 N 0.020 +60Y plan-1 C1 0.020 +60Y plan-1 C15 0.020 +60Y plan-1 C16 0.020 +60Y plan-1 C17 0.020 +60Y plan-1 C18 0.020 +60Y plan-1 C19 0.020 +60Y plan-1 C20 0.020 +60Y plan-1 C21 0.020 +60Y plan-1 H1 0.020 +60Y plan-1 H5 0.020 +60Y plan-1 H7 0.020 +60Y plan-1 H8 0.020 +60Y plan-2 C 0.020 +60Y plan-2 C1 0.020 +60Y plan-2 C15 0.020 +60Y plan-2 C2 0.020 +60Y plan-2 C3 0.020 +60Y plan-2 C4 0.020 +60Y plan-2 H10 0.020 +60Y plan-2 H9 0.020 +60Y plan-2 S 0.020 +60Y plan-3 C11 0.020 +60Y plan-3 C12 0.020 +60Y plan-3 C13 0.020 +60Y plan-3 C14 0.020 +60Y plan-3 F 0.020 +60Y plan-3 H4 0.020 +60Y plan-3 H6 0.020 +60Y plan-3 N3 0.020 +60Y plan-3 N4 0.020 +60Y plan-3 N5 0.020 +60Y plan-4 C10 0.020 +60Y plan-4 C11 0.020 +60Y plan-4 C9 0.020 +60Y plan-4 N3 0.020 +60Y plan-5 C7 0.020 +60Y plan-5 C8 0.020 +60Y plan-5 N2 0.020 +60Y plan-5 O 0.020 +60Y plan-6 C5 0.020 +60Y plan-6 C6 0.020 +60Y plan-6 C7 0.020 +60Y plan-6 N2 0.020 +60Y plan-7 C5 0.020 +60Y plan-7 N 0.020 +60Y plan-7 N1 0.020 +60Y plan-7 N2 0.020 +60Y plan-8 C5 0.020 +60Y plan-8 H17 0.020 +60Y plan-8 H19 0.020 +60Y plan-8 N1 0.020 +60Y plan-9 C4 0.020 +60Y plan-9 C5 0.020 +60Y plan-9 H18 0.020 +60Y plan-9 N 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +60Y ring-1 C20 YES +60Y ring-1 C17 YES +60Y ring-1 C18 YES +60Y ring-1 C15 YES +60Y ring-1 C16 YES +60Y ring-1 C19 YES +60Y ring-2 C1 YES +60Y ring-2 C YES +60Y ring-2 C2 YES +60Y ring-2 C3 YES +60Y ring-2 S YES +60Y ring-3 C10 NO +60Y ring-3 C4 NO +60Y ring-3 N3 NO +60Y ring-3 C9 NO +60Y ring-3 C8 NO +60Y ring-4 C4 NO +60Y ring-4 C8 NO +60Y ring-4 C7 NO +60Y ring-4 N2 NO +60Y ring-4 C5 NO +60Y ring-4 N NO +60Y ring-5 C13 YES +60Y ring-5 C11 YES +60Y ring-5 C12 YES +60Y ring-5 C14 YES +60Y ring-5 N5 YES +60Y ring-5 N4 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -60Y SMILES ACDLabs 12.01 c1ccc(C#N)cc1c5cc(C34CN(c2ncc(F)cn2)CC3C(=O)N(C)\C(=N)N4)sc5 -60Y InChI InChI 1.03 InChI=1S/C22H18FN7OS/c1-29-19(31)17-10-30(21-26-8-16(23)9-27-21)12-22(17,28-20(29)25)18-6-15(11-32-18)14-4-2-3-13(5-14)7-24/h2-6,8-9,11,17H,10,12H2,1H3,(H2,25,28)/t17-,22-/m0/s1 -60Y InChIKey InChI 1.03 PTLJUNIICOHEHE-JTSKRJEESA-N -60Y SMILES_CANONICAL CACTVS 3.385 CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c3ncc(F)cn3)c4scc(c4)c5cccc(c5)C#N -60Y SMILES CACTVS 3.385 CN1C(=N)N[C]2(CN(C[CH]2C1=O)c3ncc(F)cn3)c4scc(c4)c5cccc(c5)C#N -60Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "[H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3ncc(cn3)F)c4cc(cs4)c5cccc(c5)C#N" -60Y SMILES "OpenEye OEToolkits" 2.0.4 CN1C(=O)C2CN(CC2(NC1=N)c3cc(cs3)c4cccc(c4)C#N)c5ncc(cn5)F +60Y SMILES ACDLabs 12.01 "c1ccc(C#N)cc1c5cc(C34CN(c2ncc(F)cn2)CC3C(=O)N(C)\C(=N)N4)sc5" +60Y InChI InChI 1.03 "InChI=1S/C22H18FN7OS/c1-29-19(31)17-10-30(21-26-8-16(23)9-27-21)12-22(17,28-20(29)25)18-6-15(11-32-18)14-4-2-3-13(5-14)7-24/h2-6,8-9,11,17H,10,12H2,1H3,(H2,25,28)/t17-,22-/m0/s1" +60Y InChIKey InChI 1.03 PTLJUNIICOHEHE-JTSKRJEESA-N +60Y SMILES_CANONICAL CACTVS 3.385 "CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c3ncc(F)cn3)c4scc(c4)c5cccc(c5)C#N" +60Y SMILES CACTVS 3.385 "CN1C(=N)N[C]2(CN(C[CH]2C1=O)c3ncc(F)cn3)c4scc(c4)c5cccc(c5)C#N" +60Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "[H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3ncc(cn3)F)c4cc(cs4)c5cccc(c5)C#N" +60Y SMILES "OpenEye OEToolkits" 2.0.4 "CN1C(=O)C2CN(CC2(NC1=N)c3cc(cs3)c4cccc(c4)C#N)c5ncc(cn5)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -60Y acedrg 243 "dictionary generator" -60Y acedrg_database 11 "data source" -60Y rdkit 2017.03.2 "Chemoinformatics tool" -60Y refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +60Y acedrg 326 "dictionary generator" +60Y acedrg_database 12 "data source" +60Y rdkit 2023.03.3 "Chemoinformatics tool" +60Y servalcat 0.4.120 'optimization tool' diff --git a/6/639.cif b/6/639.cif index f436d3f99..7f4d468b5 100644 --- a/6/639.cif +++ b/6/639.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,126 +7,180 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -639 639 "6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7- dimethyl-2-naphthonitrile" NON-POLYMER 47 30 . -# +639 639 "6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7- dimethyl-2-naphthonitrile" NON-POLYMER 47 30 . + data_comp_639 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -639 CBD C CR6 0 192.835 -30.387 141.619 -639 CBC C CR6 0 193.392 -28.692 146.022 -639 NAW N NH1 0 194.265 -26.796 144.713 -639 CAG C CR16 0 192.401 -32.640 142.370 -639 CAK C CR66 0 192.304 -29.285 146.761 -639 NAT N NRD6 0 195.117 -27.576 140.847 -639 CBE C CR6 0 194.283 -28.345 141.580 -639 CAZ C CR66 0 191.088 -28.545 146.910 -639 NAS N NRD6 0 193.989 -28.103 142.865 -639 CBF C CR6 0 194.575 -27.028 143.412 -639 CAJ C CR16 0 190.982 -27.257 146.329 -639 NAV N NH1 0 193.691 -29.431 141.021 -639 NAU N NRD6 0 195.418 -26.213 142.744 -639 CBB C CR6 0 192.012 -26.687 145.621 -639 NAD N NSP 0 189.592 -33.942 144.028 -639 CBG C CR16 0 195.646 -26.538 141.479 -639 CBH C CR6 0 193.221 -27.384 145.472 -639 NAB N NSP 0 188.099 -31.360 149.502 -639 CCA C CR16 0 192.364 -30.577 147.362 -639 CCB C CR16 0 191.299 -31.089 148.058 -639 CCC C CR6 0 190.107 -30.363 148.204 -639 CAA C CR16 0 190.008 -29.109 147.636 -639 CCD C CSP 0 189.000 -30.920 148.937 -639 CAB C CH3 0 191.845 -25.310 145.022 -639 CAC C CH3 0 194.687 -29.450 145.844 -639 CAI C CR16 0 193.239 -31.720 141.773 -639 CBA C CR6 0 191.145 -32.249 142.833 -639 CAH C CR16 0 191.571 -30.001 142.091 -639 CAF C CR16 0 190.737 -30.923 142.691 -639 CAE C CSP 0 190.271 -33.211 143.455 -639 H1 H H 0 194.777 -26.216 145.122 -639 H2 H H 0 192.683 -33.533 142.462 -639 H3 H H 0 190.180 -26.780 146.434 -639 H4 H H 0 193.864 -29.555 140.172 -639 H5 H H 0 196.234 -25.984 140.987 -639 H6 H H 0 193.148 -31.092 147.285 -639 H7 H H 0 191.372 -31.948 148.445 -639 H8 H H 0 189.208 -28.614 147.731 -639 H9 H H 0 190.935 -25.000 145.154 -639 H10 H H 0 192.037 -25.346 144.071 -639 H11 H H 0 192.461 -24.694 145.451 -639 H12 H H 0 195.000 -29.772 146.707 -639 H13 H H 0 195.369 -28.877 145.462 -639 H14 H H 0 194.543 -30.210 145.255 -639 H15 H H 0 194.086 -31.988 141.462 -639 H16 H H 0 191.294 -29.106 142.000 -639 H17 H H 0 189.891 -30.650 143.000 +639 CBD C1 C CR6 0 3.613 1.290 2.022 +639 CBC C2 C CR6 0 -2.974 -0.809 -0.414 +639 NAW N1 N NH1 0 -1.244 -1.973 0.833 +639 CAG C3 C CR16 0 5.400 2.876 1.695 +639 CAK C4 C CR66 0 -3.486 -0.288 -1.673 +639 NAT N2 N N20 0 2.125 -1.264 2.938 +639 CBE C5 C CR6 0 1.795 -0.537 1.851 +639 CAZ C6 C CR66 0 -2.722 -0.484 -2.857 +639 NAS N3 N N20 0 0.677 -0.727 1.140 +639 CBF C7 C CR6 0 -0.085 -1.760 1.520 +639 CAJ C8 C CR16 0 -1.497 -1.171 -2.783 +639 NAV N4 N NH1 0 2.581 0.502 1.443 +639 NAU N5 N N20 0 0.162 -2.520 2.606 +639 CBB C9 C CR6 0 -0.991 -1.638 -1.601 +639 NAD N6 N NSP 0 7.465 4.452 4.036 +639 CBG C10 C CR16 0 1.284 -2.239 3.249 +639 CBH C11 C CR6 0 -1.762 -1.534 -0.426 +639 NAB N7 N NSP 0 -5.229 1.581 -6.442 +639 CCA C12 C CR16 0 -4.719 0.415 -1.804 +639 CCB C13 C CR16 0 -5.152 0.884 -3.009 +639 CCC C14 C CR6 0 -4.379 0.680 -4.172 +639 CAA C15 C CR16 0 -3.191 0.010 -4.095 +639 CCD C16 C CSP 0 -4.853 1.182 -5.439 +639 CAB C17 C CH3 0 0.313 -2.402 -1.638 +639 CAC C18 C CH3 0 -3.780 -0.602 0.844 +639 CAI C19 C CR16 0 4.403 2.079 1.181 +639 CBA C20 C CR6 0 5.607 2.941 3.069 +639 CAH C21 C CR16 0 3.812 1.384 3.402 +639 CAF C22 C CR16 0 4.805 2.186 3.917 +639 CAE C23 C CSP 0 6.644 3.782 3.608 +639 H1 H1 H H 0 -1.748 -2.577 1.226 +639 H2 H2 H H 0 5.938 3.384 1.109 +639 H3 H3 H H 0 -1.000 -1.295 -3.574 +639 H4 H4 H H 0 2.391 0.734 0.616 +639 H5 H5 H H 0 1.501 -2.778 4.008 +639 H6 H6 H H 0 -5.255 0.566 -1.047 +639 H7 H7 H H 0 -5.974 1.346 -3.062 +639 H8 H8 H H 0 -2.674 -0.125 -4.872 +639 H9 H9 H H 0 0.480 -2.740 -2.535 +639 H10 H10 H H 0 0.271 -3.154 -1.024 +639 H11 H11 H H 0 1.042 -1.814 -1.378 +639 H12 H12 H H 0 -3.974 0.342 0.956 +639 H13 H13 H H 0 -3.292 -0.906 1.618 +639 H14 H14 H H 0 -4.613 -1.095 0.780 +639 H15 H15 H H 0 4.276 2.036 0.248 +639 H16 H16 H H 0 3.276 0.877 3.986 +639 H17 H17 H H 0 4.937 2.221 4.851 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +639 CBD C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,2|H<1>} +639 CBC C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(CH3){1|C<4>,1|H<1>,3|C<3>} +639 NAW N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +639 CAG C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +639 CAK C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){1|N<3>,2|C<3>,3|H<1>} +639 NAT N[6a](C[6a]N[6a]H)(C[6a]N[6a]N){1|C<3>} +639 CBE C[6a](N[6a]C[6a])2(NC[6a]H){1|H<1>,1|N<2>,1|N<3>} +639 CAZ C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{1|C<2>,1|H<1>,2|C<3>,2|C<4>} +639 NAS N[6a](C[6a]N[6a]N)2{1|C<3>} +639 CBF C[6a](N[6a]C[6a])2(NC[6a]H){1|H<1>,1|N<2>,1|N<3>} +639 CAJ C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){1|H<1>,1|N<3>,3|C<3>} +639 NAV N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +639 NAU N[6a](C[6a]N[6a]H)(C[6a]N[6a]N){1|C<3>} +639 CBB C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(CH3){1|C<4>,2|C<3>} +639 NAD N(CC[6a]) +639 CBG C[6a](N[6a]C[6a])2(H){1|N<2>,2|N<3>} +639 CBH C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]C)(NC[6a]H){1|H<1>,2|C<3>} +639 NAB N(CC[6a]) +639 CCA C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|C<4>,3|C<3>} +639 CCB C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +639 CCC C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CN){1|H<1>,2|C<3>} +639 CAA C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +639 CCD C(C[6a]C[6a]2)(N) +639 CAB C(C[6a]C[6a]2)(H)3 +639 CAC C(C[6a]C[6a,6a]C[6a])(H)3 +639 CAI C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +639 CBA C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +639 CAH C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +639 CAF C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +639 CAE C(C[6a]C[6a]2)(N) +639 H1 H(NC[6a]2) +639 H2 H(C[6a]C[6a]2) +639 H3 H(C[6a]C[6a,6a]C[6a]) +639 H4 H(NC[6a]2) +639 H5 H(C[6a]N[6a]2) +639 H6 H(C[6a]C[6a,6a]C[6a]) +639 H7 H(C[6a]C[6a]2) +639 H8 H(C[6a]C[6a,6a]C[6a]) +639 H9 H(CC[6a]HH) +639 H10 H(CC[6a]HH) +639 H11 H(CC[6a]HH) +639 H12 H(CC[6a]HH) +639 H13 H(CC[6a]HH) +639 H14 H(CC[6a]HH) +639 H15 H(C[6a]C[6a]2) +639 H16 H(C[6a]C[6a]2) +639 H17 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -639 NAT CBG DOUBLE y 1.321 0.0100 1.321 0.0100 -639 NAT CBE SINGLE y 1.343 0.0119 1.343 0.0119 -639 CAG CAI DOUBLE y 1.377 0.0100 1.377 0.0100 -639 CBD CAI SINGLE y 1.398 0.0100 1.398 0.0100 -639 CBE NAV SINGLE n 1.352 0.0129 1.352 0.0129 -639 CBD NAV SINGLE n 1.413 0.0102 1.413 0.0102 -639 NAU CBG SINGLE y 1.321 0.0100 1.321 0.0100 -639 CAG CBA SINGLE y 1.392 0.0100 1.392 0.0100 -639 CBE NAS DOUBLE y 1.337 0.0108 1.337 0.0108 -639 CBD CAH DOUBLE y 1.398 0.0100 1.398 0.0100 -639 CBF NAU DOUBLE y 1.343 0.0119 1.343 0.0119 -639 CBA CAE SINGLE n 1.441 0.0112 1.441 0.0112 -639 CBA CAF DOUBLE y 1.392 0.0100 1.392 0.0100 -639 NAS CBF SINGLE y 1.337 0.0108 1.337 0.0108 -639 CAH CAF SINGLE y 1.377 0.0100 1.377 0.0100 -639 NAD CAE TRIPLE n 1.149 0.0200 1.149 0.0200 -639 NAW CBF SINGLE n 1.352 0.0129 1.352 0.0129 -639 NAW CBH SINGLE n 1.404 0.0200 1.404 0.0200 -639 CBB CAB SINGLE n 1.507 0.0128 1.507 0.0128 -639 CBB CBH SINGLE y 1.397 0.0100 1.397 0.0100 -639 CBC CBH DOUBLE y 1.404 0.0169 1.404 0.0169 -639 CAJ CBB DOUBLE y 1.369 0.0106 1.369 0.0106 -639 CBC CAC SINGLE n 1.504 0.0124 1.504 0.0124 -639 CBC CAK SINGLE y 1.429 0.0140 1.429 0.0140 -639 CAZ CAJ SINGLE y 1.413 0.0100 1.413 0.0100 -639 CAK CAZ DOUBLE y 1.425 0.0100 1.425 0.0100 -639 CAK CCA SINGLE y 1.419 0.0100 1.419 0.0100 -639 CAZ CAA SINGLE y 1.415 0.0115 1.415 0.0115 -639 CCA CCB DOUBLE y 1.366 0.0125 1.366 0.0125 -639 CCC CAA DOUBLE y 1.378 0.0100 1.378 0.0100 -639 CCB CCC SINGLE y 1.399 0.0124 1.399 0.0124 -639 CCC CCD SINGLE n 1.440 0.0102 1.440 0.0102 -639 NAB CCD TRIPLE n 1.149 0.0200 1.149 0.0200 -639 NAW H1 SINGLE n 1.016 0.0100 0.874 0.0200 -639 CAG H2 SINGLE n 1.082 0.0130 0.941 0.0168 -639 CAJ H3 SINGLE n 1.082 0.0130 0.939 0.0158 -639 NAV H4 SINGLE n 1.016 0.0100 0.874 0.0200 -639 CBG H5 SINGLE n 1.082 0.0130 0.946 0.0165 -639 CCA H6 SINGLE n 1.082 0.0130 0.943 0.0175 -639 CCB H7 SINGLE n 1.082 0.0130 0.945 0.0184 -639 CAA H8 SINGLE n 1.082 0.0130 0.945 0.0162 -639 CAB H9 SINGLE n 1.089 0.0100 0.971 0.0135 -639 CAB H10 SINGLE n 1.089 0.0100 0.971 0.0135 -639 CAB H11 SINGLE n 1.089 0.0100 0.971 0.0135 -639 CAC H12 SINGLE n 1.089 0.0100 0.973 0.0200 -639 CAC H13 SINGLE n 1.089 0.0100 0.973 0.0200 -639 CAC H14 SINGLE n 1.089 0.0100 0.973 0.0200 -639 CAI H15 SINGLE n 1.082 0.0130 0.941 0.0138 -639 CAH H16 SINGLE n 1.082 0.0130 0.941 0.0138 -639 CAF H17 SINGLE n 1.082 0.0130 0.941 0.0168 +639 NAT CBG DOUBLE y 1.325 0.0100 1.325 0.0100 +639 NAT CBE SINGLE y 1.347 0.0117 1.347 0.0117 +639 CAG CAI DOUBLE y 1.377 0.0100 1.377 0.0100 +639 CBD CAI SINGLE y 1.394 0.0100 1.394 0.0100 +639 CBE NAV SINGLE n 1.356 0.0124 1.356 0.0124 +639 CBD NAV SINGLE n 1.414 0.0100 1.414 0.0100 +639 NAU CBG SINGLE y 1.325 0.0100 1.325 0.0100 +639 CAG CBA SINGLE y 1.392 0.0100 1.392 0.0100 +639 CBE NAS DOUBLE y 1.337 0.0100 1.337 0.0100 +639 CBD CAH DOUBLE y 1.394 0.0100 1.394 0.0100 +639 CBF NAU DOUBLE y 1.347 0.0117 1.347 0.0117 +639 CBA CAE SINGLE n 1.440 0.0107 1.440 0.0107 +639 CBA CAF DOUBLE y 1.392 0.0100 1.392 0.0100 +639 NAS CBF SINGLE y 1.337 0.0100 1.337 0.0100 +639 CAH CAF SINGLE y 1.377 0.0100 1.377 0.0100 +639 NAD CAE TRIPLE n 1.143 0.0104 1.143 0.0104 +639 NAW CBF SINGLE n 1.356 0.0124 1.356 0.0124 +639 NAW CBH SINGLE n 1.422 0.0100 1.422 0.0100 +639 CBB CAB SINGLE n 1.506 0.0109 1.506 0.0109 +639 CBB CBH SINGLE y 1.398 0.0104 1.398 0.0104 +639 CBC CBH DOUBLE y 1.402 0.0100 1.402 0.0100 +639 CAJ CBB DOUBLE y 1.367 0.0100 1.367 0.0100 +639 CBC CAC SINGLE n 1.501 0.0100 1.501 0.0100 +639 CBC CAK SINGLE y 1.441 0.0140 1.441 0.0140 +639 CAZ CAJ SINGLE y 1.411 0.0105 1.411 0.0105 +639 CAK CAZ DOUBLE y 1.424 0.0100 1.424 0.0100 +639 CAK CCA SINGLE y 1.419 0.0100 1.419 0.0100 +639 CAZ CAA SINGLE y 1.413 0.0100 1.413 0.0100 +639 CCA CCB DOUBLE y 1.364 0.0100 1.364 0.0100 +639 CCC CAA DOUBLE y 1.368 0.0100 1.368 0.0100 +639 CCB CCC SINGLE y 1.414 0.0100 1.414 0.0100 +639 CCC CCD SINGLE n 1.443 0.0100 1.443 0.0100 +639 NAB CCD TRIPLE n 1.143 0.0104 1.143 0.0104 +639 NAW H1 SINGLE n 1.013 0.0120 0.876 0.0200 +639 CAG H2 SINGLE n 1.085 0.0150 0.944 0.0152 +639 CAJ H3 SINGLE n 1.085 0.0150 0.943 0.0200 +639 NAV H4 SINGLE n 1.013 0.0120 0.876 0.0200 +639 CBG H5 SINGLE n 1.085 0.0150 0.956 0.0108 +639 CCA H6 SINGLE n 1.085 0.0150 0.943 0.0187 +639 CCB H7 SINGLE n 1.085 0.0150 0.944 0.0182 +639 CAA H8 SINGLE n 1.085 0.0150 0.943 0.0157 +639 CAB H9 SINGLE n 1.092 0.0100 0.972 0.0144 +639 CAB H10 SINGLE n 1.092 0.0100 0.972 0.0144 +639 CAB H11 SINGLE n 1.092 0.0100 0.972 0.0144 +639 CAC H12 SINGLE n 1.092 0.0100 0.970 0.0185 +639 CAC H13 SINGLE n 1.092 0.0100 0.970 0.0185 +639 CAC H14 SINGLE n 1.092 0.0100 0.970 0.0185 +639 CAI H15 SINGLE n 1.085 0.0150 0.942 0.0140 +639 CAH H16 SINGLE n 1.085 0.0150 0.942 0.0140 +639 CAF H17 SINGLE n 1.085 0.0150 0.944 0.0152 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -135,86 +188,87 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -639 CAI CBD NAV 120.554 3.00 -639 CAI CBD CAH 118.893 1.50 -639 NAV CBD CAH 120.554 3.00 -639 CBH CBC CAC 120.539 1.50 -639 CBH CBC CAK 119.741 1.50 -639 CAC CBC CAK 119.720 1.70 -639 CBF NAW CBH 129.158 2.21 -639 CBF NAW H1 114.680 1.54 -639 CBH NAW H1 116.162 2.39 -639 CAI CAG CBA 120.262 1.50 -639 CAI CAG H2 119.488 1.50 -639 CBA CAG H2 120.250 1.50 -639 CBC CAK CAZ 119.481 1.50 -639 CBC CAK CCA 122.569 1.50 -639 CAZ CAK CCA 117.949 1.50 -639 CBG NAT CBE 116.010 1.50 -639 NAT CBE NAV 117.304 2.95 -639 NAT CBE NAS 124.079 1.50 -639 NAV CBE NAS 118.617 2.86 -639 CAJ CAZ CAK 119.277 1.50 -639 CAJ CAZ CAA 121.305 1.50 -639 CAK CAZ CAA 119.418 1.50 -639 CBE NAS CBF 114.424 1.50 -639 NAU CBF NAS 124.079 1.50 -639 NAU CBF NAW 117.304 2.95 -639 NAS CBF NAW 118.617 2.86 -639 CBB CAJ CAZ 121.455 1.50 -639 CBB CAJ H3 119.321 1.50 -639 CAZ CAJ H3 119.224 1.50 -639 CBE NAV CBD 129.384 1.99 -639 CBE NAV H4 114.882 1.54 -639 CBD NAV H4 115.734 1.50 -639 CBG NAU CBF 116.010 1.50 -639 CAB CBB CBH 120.638 1.50 -639 CAB CBB CAJ 120.309 1.50 -639 CBH CBB CAJ 119.052 1.50 -639 NAT CBG NAU 125.399 1.50 -639 NAT CBG H5 117.301 1.50 -639 NAU CBG H5 117.301 1.50 -639 NAW CBH CBB 119.627 1.50 -639 NAW CBH CBC 119.380 1.50 -639 CBB CBH CBC 120.993 1.79 -639 CAK CCA CCB 121.092 1.50 -639 CAK CCA H6 119.362 1.50 -639 CCB CCA H6 119.546 1.50 -639 CCA CCB CCC 121.239 1.50 -639 CCA CCB H7 119.207 1.50 -639 CCC CCB H7 119.554 1.50 -639 CAA CCC CCB 119.295 1.50 -639 CAA CCC CCD 120.327 1.50 -639 CCB CCC CCD 120.379 1.50 -639 CAZ CAA CCC 121.008 1.50 -639 CAZ CAA H8 119.233 1.50 -639 CCC CAA H8 119.759 1.50 -639 CCC CCD NAB 177.968 1.50 -639 CBB CAB H9 109.477 1.50 -639 CBB CAB H10 109.477 1.50 -639 CBB CAB H11 109.477 1.50 -639 H9 CAB H10 109.348 1.50 -639 H9 CAB H11 109.348 1.50 -639 H10 CAB H11 109.348 1.50 -639 CBC CAC H12 109.749 1.50 -639 CBC CAC H13 109.749 1.50 -639 CBC CAC H14 109.749 1.50 -639 H12 CAC H13 109.180 1.50 -639 H12 CAC H14 109.180 1.50 -639 H13 CAC H14 109.180 1.50 -639 CAG CAI CBD 120.239 1.50 -639 CAG CAI H15 120.040 1.50 -639 CBD CAI H15 119.721 1.50 -639 CAG CBA CAE 119.947 1.50 -639 CAG CBA CAF 120.106 1.50 -639 CAE CBA CAF 119.947 1.50 -639 CBD CAH CAF 120.239 1.50 -639 CBD CAH H16 119.721 1.50 -639 CAF CAH H16 120.040 1.50 -639 CBA CAF CAH 120.262 1.50 -639 CBA CAF H17 120.250 1.50 -639 CAH CAF H17 119.488 1.50 -639 CBA CAE NAD 177.968 1.50 +639 CAI CBD NAV 120.613 3.00 +639 CAI CBD CAH 118.774 1.50 +639 NAV CBD CAH 120.613 3.00 +639 CBH CBC CAC 121.856 1.50 +639 CBH CBC CAK 118.174 1.50 +639 CAC CBC CAK 119.970 2.86 +639 CBF NAW CBH 128.993 3.00 +639 CBF NAW H1 114.756 3.00 +639 CBH NAW H1 116.251 3.00 +639 CAI CAG CBA 120.397 1.50 +639 CAI CAG H2 119.441 1.50 +639 CBA CAG H2 120.162 1.50 +639 CBC CAK CAZ 119.806 1.50 +639 CBC CAK CCA 122.383 1.71 +639 CAZ CAK CCA 117.810 1.50 +639 CBG NAT CBE 115.570 1.50 +639 NAT CBE NAV 117.366 3.00 +639 NAT CBE NAS 124.460 2.05 +639 NAV CBE NAS 118.174 3.00 +639 CAJ CAZ CAK 119.678 1.50 +639 CAJ CAZ CAA 121.047 1.50 +639 CAK CAZ CAA 119.275 1.50 +639 CBE NAS CBF 114.133 1.50 +639 NAU CBF NAS 124.460 2.05 +639 NAU CBF NAW 117.366 3.00 +639 NAS CBF NAW 118.174 3.00 +639 CBB CAJ CAZ 121.694 1.50 +639 CBB CAJ H3 119.180 1.50 +639 CAZ CAJ H3 119.126 1.50 +639 CBE NAV CBD 129.169 3.00 +639 CBE NAV H4 114.799 3.00 +639 CBD NAV H4 116.032 3.00 +639 CBG NAU CBF 115.570 1.50 +639 CAB CBB CBH 120.474 1.50 +639 CAB CBB CAJ 120.103 1.50 +639 CBH CBB CAJ 119.424 1.50 +639 NAT CBG NAU 125.806 1.50 +639 NAT CBG H5 117.097 1.50 +639 NAU CBG H5 117.097 1.50 +639 NAW CBH CBB 119.457 1.76 +639 NAW CBH CBC 119.319 1.84 +639 CBB CBH CBC 121.224 2.86 +639 CAK CCA CCB 121.363 1.50 +639 CAK CCA H6 119.230 1.50 +639 CCB CCA H6 119.407 1.50 +639 CCA CCB CCC 120.318 1.50 +639 CCA CCB H7 119.592 1.50 +639 CCC CCB H7 120.090 1.50 +639 CAA CCC CCB 120.590 1.50 +639 CAA CCC CCD 120.125 1.50 +639 CCB CCC CCD 119.290 1.50 +639 CAZ CAA CCC 120.639 1.50 +639 CAZ CAA H8 119.302 1.50 +639 CCC CAA H8 120.058 1.50 +639 CCC CCD NAB 180.000 3.00 +639 CBB CAB H9 109.477 1.50 +639 CBB CAB H10 109.477 1.50 +639 CBB CAB H11 109.477 1.50 +639 H9 CAB H10 109.334 1.91 +639 H9 CAB H11 109.334 1.91 +639 H10 CAB H11 109.334 1.91 +639 CBC CAC H12 109.472 1.50 +639 CBC CAC H13 109.472 1.50 +639 CBC CAC H14 109.472 1.50 +639 H12 CAC H13 109.207 2.17 +639 H12 CAC H14 109.207 2.17 +639 H13 CAC H14 109.207 2.17 +639 CAG CAI CBD 120.239 1.50 +639 CAG CAI H15 120.023 1.50 +639 CBD CAI H15 119.739 1.50 +639 CAG CBA CAE 120.023 1.50 +639 CAG CBA CAF 119.954 1.50 +639 CAE CBA CAF 120.023 1.50 +639 CBD CAH CAF 120.239 1.50 +639 CBD CAH H16 119.739 1.50 +639 CAF CAH H16 120.023 1.50 +639 CBA CAF CAH 120.397 1.50 +639 CBA CAF H17 120.162 1.50 +639 CAH CAF H17 119.441 1.50 +639 CBA CAE NAD 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -225,108 +279,145 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -639 sp2_sp2_5 CAI CBD NAV CBE 180.000 5.0 2 -639 const_22 CAG CAI CBD NAV 180.000 10.0 2 -639 const_70 CAF CAH CBD NAV 180.000 10.0 2 -639 const_50 CAZ CAJ CBB CAB 180.000 10.0 2 -639 const_59 NAT CBG NAU CBF 0.000 10.0 2 -639 const_48 CAB CBB CBH NAW 0.000 10.0 2 -639 sp2_sp3_1 CBH CBB CAB H9 150.000 10.0 6 -639 const_17 CAK CCA CCB CCC 0.000 10.0 2 -639 const_14 CCA CCB CCC CCD 180.000 10.0 2 -639 const_44 CAC CBC CBH NAW 0.000 10.0 2 -639 sp2_sp3_7 CBH CBC CAC H12 150.000 10.0 6 -639 const_74 CAZ CAK CBC CAC 180.000 10.0 2 -639 const_10 CAZ CAA CCC CCD 180.000 10.0 2 -639 other_tor_3 NAB CCD CCC CAA 90.000 10.0 1 -639 const_34 CAH CAF CBA CAE 180.000 10.0 2 -639 other_tor_1 NAD CAE CBA CAG 90.000 10.0 1 -639 const_37 CBA CAF CAH CBD 0.000 10.0 2 -639 sp2_sp2_13 CBB CBH NAW CBF 180.000 5.0 2 -639 sp2_sp2_9 NAU CBF NAW CBH 180.000 5.0 2 -639 const_25 CBA CAG CAI CBD 0.000 10.0 2 -639 const_30 CAI CAG CBA CAE 180.000 10.0 2 -639 const_79 CBC CAK CCA CCB 180.000 10.0 2 -639 const_sp2_sp2_1 CBC CAK CAZ CAJ 0.000 5.0 2 -639 const_57 NAU CBG NAT CBE 0.000 10.0 2 -639 const_68 NAV CBE NAT CBG 180.000 10.0 2 -639 sp2_sp2_1 NAT CBE NAV CBD 180.000 5.0 2 -639 const_66 NAV CBE NAS CBF 180.000 10.0 2 -639 const_53 CBB CAJ CAZ CAK 0.000 10.0 2 -639 const_sp2_sp2_6 CCC CAA CAZ CAJ 180.000 5.0 2 -639 const_64 NAW CBF NAS CBE 180.000 10.0 2 -639 const_62 NAW CBF NAU CBG 180.000 10.0 2 +639 sp2_sp2_1 CAI CBD NAV CBE 180.000 5.0 2 +639 const_0 CAG CAI CBD NAV 180.000 0.0 1 +639 const_1 CAF CAH CBD NAV 180.000 0.0 1 +639 const_2 CAZ CAJ CBB CAB 180.000 0.0 1 +639 const_3 NAT CBG NAU CBF 0.000 0.0 1 +639 const_4 CAB CBB CBH NAW 0.000 0.0 1 +639 sp2_sp3_1 CBH CBB CAB H9 150.000 20.0 6 +639 const_5 CAK CCA CCB CCC 0.000 0.0 1 +639 const_6 CCA CCB CCC CCD 180.000 0.0 1 +639 const_7 CAC CBC CBH NAW 0.000 0.0 1 +639 sp2_sp3_2 CBH CBC CAC H12 150.000 20.0 6 +639 const_8 CAZ CAK CBC CAC 180.000 0.0 1 +639 const_9 CAZ CAA CCC CCD 180.000 0.0 1 +639 const_10 CAH CAF CBA CAE 180.000 0.0 1 +639 const_11 CBA CAF CAH CBD 0.000 0.0 1 +639 sp2_sp2_2 CBB CBH NAW CBF 180.000 5.0 2 +639 sp2_sp2_3 NAU CBF NAW CBH 180.000 5.0 2 +639 const_12 CBA CAG CAI CBD 0.000 0.0 1 +639 const_13 CAI CAG CBA CAE 180.000 0.0 1 +639 const_14 CBC CAK CCA CCB 180.000 0.0 1 +639 const_15 CBC CAK CAZ CAJ 0.000 0.0 1 +639 const_16 NAU CBG NAT CBE 0.000 0.0 1 +639 const_17 NAV CBE NAT CBG 180.000 0.0 1 +639 sp2_sp2_4 NAT CBE NAV CBD 180.000 5.0 2 +639 const_18 NAV CBE NAS CBF 180.000 0.0 1 +639 const_19 CBB CAJ CAZ CAK 0.000 0.0 1 +639 const_20 CCC CAA CAZ CAJ 180.000 0.0 1 +639 const_21 NAW CBF NAS CBE 180.000 0.0 1 +639 const_22 NAW CBF NAU CBG 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -639 plan-1 CAA 0.020 -639 plan-1 CAB 0.020 -639 plan-1 CAC 0.020 -639 plan-1 CAJ 0.020 -639 plan-1 CAK 0.020 -639 plan-1 CAZ 0.020 -639 plan-1 CBB 0.020 -639 plan-1 CBC 0.020 -639 plan-1 CBH 0.020 -639 plan-1 CCA 0.020 -639 plan-1 CCB 0.020 -639 plan-1 CCC 0.020 -639 plan-1 CCD 0.020 -639 plan-1 H3 0.020 -639 plan-1 H6 0.020 -639 plan-1 H7 0.020 -639 plan-1 H8 0.020 -639 plan-1 NAW 0.020 -639 plan-2 CAE 0.020 -639 plan-2 CAF 0.020 -639 plan-2 CAG 0.020 -639 plan-2 CAH 0.020 -639 plan-2 CAI 0.020 -639 plan-2 CBA 0.020 -639 plan-2 CBD 0.020 -639 plan-2 H15 0.020 -639 plan-2 H16 0.020 -639 plan-2 H17 0.020 -639 plan-2 H2 0.020 -639 plan-2 NAV 0.020 -639 plan-3 CBE 0.020 -639 plan-3 CBF 0.020 -639 plan-3 CBG 0.020 -639 plan-3 H5 0.020 -639 plan-3 NAS 0.020 -639 plan-3 NAT 0.020 -639 plan-3 NAU 0.020 -639 plan-3 NAV 0.020 -639 plan-3 NAW 0.020 -639 plan-4 CBF 0.020 -639 plan-4 CBH 0.020 -639 plan-4 H1 0.020 -639 plan-4 NAW 0.020 -639 plan-5 CBD 0.020 -639 plan-5 CBE 0.020 -639 plan-5 H4 0.020 -639 plan-5 NAV 0.020 +639 plan-1 CAE 0.020 +639 plan-1 CAF 0.020 +639 plan-1 CAG 0.020 +639 plan-1 CAH 0.020 +639 plan-1 CAI 0.020 +639 plan-1 CBA 0.020 +639 plan-1 CBD 0.020 +639 plan-1 H15 0.020 +639 plan-1 H16 0.020 +639 plan-1 H17 0.020 +639 plan-1 H2 0.020 +639 plan-1 NAV 0.020 +639 plan-2 CAA 0.020 +639 plan-2 CAB 0.020 +639 plan-2 CAC 0.020 +639 plan-2 CAJ 0.020 +639 plan-2 CAK 0.020 +639 plan-2 CAZ 0.020 +639 plan-2 CBB 0.020 +639 plan-2 CBC 0.020 +639 plan-2 CBH 0.020 +639 plan-2 CCA 0.020 +639 plan-2 H3 0.020 +639 plan-2 NAW 0.020 +639 plan-3 CBE 0.020 +639 plan-3 CBF 0.020 +639 plan-3 CBG 0.020 +639 plan-3 H5 0.020 +639 plan-3 NAS 0.020 +639 plan-3 NAT 0.020 +639 plan-3 NAU 0.020 +639 plan-3 NAV 0.020 +639 plan-3 NAW 0.020 +639 plan-4 CAA 0.020 +639 plan-4 CAJ 0.020 +639 plan-4 CAK 0.020 +639 plan-4 CAZ 0.020 +639 plan-4 CBC 0.020 +639 plan-4 CCA 0.020 +639 plan-4 CCB 0.020 +639 plan-4 CCC 0.020 +639 plan-4 CCD 0.020 +639 plan-4 H6 0.020 +639 plan-4 H7 0.020 +639 plan-4 H8 0.020 +639 plan-5 CBF 0.020 +639 plan-5 CBH 0.020 +639 plan-5 H1 0.020 +639 plan-5 NAW 0.020 +639 plan-6 CBD 0.020 +639 plan-6 CBE 0.020 +639 plan-6 H4 0.020 +639 plan-6 NAV 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +639 ring-1 CBD YES +639 ring-1 CAG YES +639 ring-1 CAI YES +639 ring-1 CBA YES +639 ring-1 CAH YES +639 ring-1 CAF YES +639 ring-2 CBC YES +639 ring-2 CAK YES +639 ring-2 CAZ YES +639 ring-2 CAJ YES +639 ring-2 CBB YES +639 ring-2 CBH YES +639 ring-3 NAT YES +639 ring-3 CBE YES +639 ring-3 NAS YES +639 ring-3 CBF YES +639 ring-3 NAU YES +639 ring-3 CBG YES +639 ring-4 CAK YES +639 ring-4 CAZ YES +639 ring-4 CCA YES +639 ring-4 CCB YES +639 ring-4 CCC YES +639 ring-4 CAA YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -639 SMILES ACDLabs 12.01 c1(ccc(cc1)C#N)Nc4ncnc(Nc3c(c2c(cc(cc2)C#N)cc3C)C)n4 -639 InChI InChI 1.03 InChI=1S/C23H17N7/c1-14-9-18-10-17(12-25)5-8-20(18)15(2)21(14)29-23-27-13-26-22(30-23)28-19-6-3-16(11-24)4-7-19/h3-10,13H,1-2H3,(H2,26,27,28,29,30) -639 InChIKey InChI 1.03 KPKGAKOSWKZAAI-UHFFFAOYSA-N -639 SMILES_CANONICAL CACTVS 3.385 Cc1cc2cc(ccc2c(C)c1Nc3ncnc(Nc4ccc(cc4)C#N)n3)C#N -639 SMILES CACTVS 3.385 Cc1cc2cc(ccc2c(C)c1Nc3ncnc(Nc4ccc(cc4)C#N)n3)C#N -639 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 Cc1cc2cc(ccc2c(c1Nc3ncnc(n3)Nc4ccc(cc4)C#N)C)C#N -639 SMILES "OpenEye OEToolkits" 1.9.2 Cc1cc2cc(ccc2c(c1Nc3ncnc(n3)Nc4ccc(cc4)C#N)C)C#N +639 SMILES ACDLabs 12.01 "c1(ccc(cc1)C#N)Nc4ncnc(Nc3c(c2c(cc(cc2)C#N)cc3C)C)n4" +639 InChI InChI 1.03 "InChI=1S/C23H17N7/c1-14-9-18-10-17(12-25)5-8-20(18)15(2)21(14)29-23-27-13-26-22(30-23)28-19-6-3-16(11-24)4-7-19/h3-10,13H,1-2H3,(H2,26,27,28,29,30)" +639 InChIKey InChI 1.03 KPKGAKOSWKZAAI-UHFFFAOYSA-N +639 SMILES_CANONICAL CACTVS 3.385 "Cc1cc2cc(ccc2c(C)c1Nc3ncnc(Nc4ccc(cc4)C#N)n3)C#N" +639 SMILES CACTVS 3.385 "Cc1cc2cc(ccc2c(C)c1Nc3ncnc(Nc4ccc(cc4)C#N)n3)C#N" +639 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc2cc(ccc2c(c1Nc3ncnc(n3)Nc4ccc(cc4)C#N)C)C#N" +639 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc2cc(ccc2c(c1Nc3ncnc(n3)Nc4ccc(cc4)C#N)C)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -639 acedrg 243 "dictionary generator" -639 acedrg_database 11 "data source" -639 rdkit 2017.03.2 "Chemoinformatics tool" -639 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +639 acedrg 326 "dictionary generator" +639 acedrg_database 12 "data source" +639 rdkit 2023.03.3 "Chemoinformatics tool" +639 servalcat 0.4.120 'optimization tool' diff --git a/6/65B.cif b/6/65B.cif index 33a25feec..1f636d037 100644 --- a/6/65B.cif +++ b/6/65B.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,117 +7,167 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -65B 65B 4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE NON-POLYMER 43 28 . -# +65B 65B "4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE" NON-POLYMER 43 28 . + data_comp_65B -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -65B C1 C CR6 0 142.930 -23.899 70.296 -65B O17 O O2 0 142.512 -23.948 68.956 -65B C2 C CR6 0 142.382 -22.927 71.132 -65B "C2'" C CH3 0 141.362 -21.944 70.624 -65B C3 C CR16 0 142.810 -22.896 72.455 -65B C4 C CR6 0 143.753 -23.803 72.930 -65B C5 C CR16 0 144.277 -24.759 72.065 -65B C6 C CR6 0 143.877 -24.824 70.734 -65B "C6'" C CH3 0 144.447 -25.860 69.803 -65B C13 C CR6 0 141.479 -24.737 68.535 -65B N12 N NRD6 0 140.980 -25.673 69.329 -65B C11 C CR6 0 139.958 -26.431 68.860 -65B N5 N NH1 0 139.450 -27.385 69.681 -65B N16 N NRD6 0 139.407 -26.300 67.627 -65B C15 C CR6 0 139.914 -25.350 66.813 -65B N18 N NH2 0 139.381 -25.213 65.601 -65B C14 C CR6 0 140.980 -24.535 67.258 -65B C21 C CR6 0 139.896 -27.816 70.952 -65B C22 C CR16 0 139.719 -26.999 72.077 -65B C23 C CR16 0 140.155 -27.416 73.319 -65B C24 C CR6 0 140.776 -28.657 73.463 -65B C25 C CR16 0 140.955 -29.476 72.349 -65B C26 C CR16 0 140.521 -29.061 71.105 -65B C27 C CSP 0 141.229 -29.091 74.760 -65B N27 N NSP 0 141.618 -29.407 75.794 -65B "C4'" C CSP 0 144.182 -23.753 74.305 -65B "N4'" N NSP 0 144.533 -23.753 75.399 -65B BR BR BR 0 141.707 -23.193 66.130 -65B "H2'1" H H 0 141.003 -21.430 71.365 -65B "H2'2" H H 0 140.640 -22.421 70.185 -65B "H2'3" H H 0 141.781 -21.340 69.989 -65B H3 H H 0 142.450 -22.244 73.036 -65B H5 H H 0 144.917 -25.377 72.379 -65B "H6'1" H H 0 145.174 -26.331 70.241 -65B "H6'2" H H 0 144.782 -25.427 69.001 -65B "H6'3" H H 0 143.753 -26.494 69.560 -65B HN5 H H 0 138.737 -27.793 69.376 -65B H181 H H 0 139.010 -24.452 65.371 -65B H182 H H 0 139.404 -25.884 65.037 -65B H22 H H 0 139.301 -26.161 71.983 -65B H23 H H 0 140.030 -26.858 74.066 -65B H25 H H 0 141.373 -30.314 72.438 -65B H26 H H 0 140.644 -29.616 70.355 +65B C1 C1 C CR6 0 142.690 -23.681 70.543 +65B O17 O17 O O 0 142.108 -23.593 69.237 +65B C2 C2 C CR6 0 142.379 -22.645 71.416 +65B "C2'" C2' C CH3 0 141.351 -21.612 71.036 +65B C3 C3 C CR16 0 142.925 -22.671 72.696 +65B C4 C4 C CR6 0 143.846 -23.644 73.049 +65B C5 C5 C CR16 0 144.204 -24.622 72.134 +65B C6 C6 C CR6 0 143.655 -24.645 70.854 +65B "C6'" C6' C CH3 0 144.091 -25.725 69.894 +65B C13 C13 C CR6 0 141.398 -24.546 68.559 +65B N12 N12 N N20 0 140.986 -25.590 69.253 +65B C11 C11 C CR6 0 140.280 -26.544 68.640 +65B N5 N5 N NH1 0 139.894 -27.616 69.399 +65B N16 N16 N N20 0 139.950 -26.508 67.339 +65B C15 C15 C CR6 0 140.348 -25.447 66.607 +65B N18 N18 N NH2 0 139.991 -25.447 65.304 +65B C14 C14 C CR6 0 141.099 -24.408 67.213 +65B C21 C21 C CR6 0 140.024 -27.994 70.767 +65B C22 C22 C CR16 0 140.489 -27.143 71.776 +65B C23 C23 C CR16 0 140.604 -27.578 73.076 +65B C24 C24 C CR6 0 140.280 -28.887 73.408 +65B C25 C25 C CR16 0 139.833 -29.750 72.414 +65B C26 C26 C CR16 0 139.713 -29.313 71.114 +65B C27 C27 C CSP 0 140.406 -29.344 74.768 +65B N27 N27 N NSP 0 140.507 -29.706 75.847 +65B "C4'" C4' C CSP 0 144.432 -23.638 74.369 +65B "N4'" N4' N NSP 0 144.893 -23.634 75.414 +65B BR BR BR BR 0 141.693 -22.886 66.252 +65B "H2'1" H2'1 H H 0 141.122 -21.067 71.808 +65B "H2'2" H2'2 H H 0 140.548 -22.053 70.712 +65B "H2'3" H2'3 H H 0 141.708 -21.041 70.335 +65B H3 H3 H H 0 142.677 -22.001 73.315 +65B H5 H5 H H 0 144.833 -25.286 72.371 +65B "H6'1" H6'1 H H 0 144.990 -26.023 70.115 +65B "H6'2" H6'2 H H 0 144.090 -25.378 68.986 +65B "H6'3" H6'3 H H 0 143.482 -26.480 69.952 +65B HN5 HN5 H H 0 139.448 -28.196 68.911 +65B H181 H181 H H 0 139.526 -26.114 64.977 +65B H182 H182 H H 0 140.214 -24.793 64.771 +65B H22 H22 H H 0 140.705 -26.252 71.574 +65B H23 H23 H H 0 140.909 -26.981 73.741 +65B H25 H25 H H 0 139.610 -30.642 72.627 +65B H26 H26 H H 0 139.410 -29.908 70.450 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +65B C1 C[6a](C[6a]C[6a]C)2(OC[6a]){1|C<3>,2|H<1>} +65B O17 O(C[6a]C[6a]N[6a])(C[6a]C[6a]2) +65B C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CH3){1|C<2>,1|C<3>,1|C<4>} +65B "C2'" C(C[6a]C[6a]2)(H)3 +65B C3 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|O<2>} +65B C4 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|C<4>} +65B C5 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|O<2>} +65B C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CH3){1|C<2>,1|C<3>,1|C<4>} +65B "C6'" C(C[6a]C[6a]2)(H)3 +65B C13 C[6a](C[6a]C[6a]Br)(N[6a]C[6a])(OC[6a]){1|N<2>,2|N<3>} +65B N12 N[6a](C[6a]C[6a]O)(C[6a]N[6a]N){1|Br<1>,1|C<3>} +65B C11 C[6a](N[6a]C[6a])2(NC[6a]H){1|C<3>,1|N<3>,1|O<2>} +65B N5 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +65B N16 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|Br<1>,1|C<3>} +65B C15 C[6a](C[6a]C[6a]Br)(N[6a]C[6a])(NHH){1|N<2>,1|N<3>,1|O<2>} +65B N18 N(C[6a]C[6a]N[6a])(H)2 +65B C14 C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(Br){1|C<3>} +65B C21 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,2|H<1>} +65B C22 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +65B C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +65B C24 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +65B C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +65B C26 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +65B C27 C(C[6a]C[6a]2)(N) +65B N27 N(CC[6a]) +65B "C4'" C(C[6a]C[6a]2)(N) +65B "N4'" N(CC[6a]) +65B BR Br(C[6a]C[6a]2) +65B "H2'1" H(CC[6a]HH) +65B "H2'2" H(CC[6a]HH) +65B "H2'3" H(CC[6a]HH) +65B H3 H(C[6a]C[6a]2) +65B H5 H(C[6a]C[6a]2) +65B "H6'1" H(CC[6a]HH) +65B "H6'2" H(CC[6a]HH) +65B "H6'3" H(CC[6a]HH) +65B HN5 H(NC[6a]2) +65B H181 H(NC[6a]H) +65B H182 H(NC[6a]H) +65B H22 H(C[6a]C[6a]2) +65B H23 H(C[6a]C[6a]2) +65B H25 H(C[6a]C[6a]2) +65B H26 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -65B C1 O17 SINGLE n 1.402 0.0100 1.402 0.0100 -65B C1 C2 DOUBLE y 1.389 0.0100 1.389 0.0100 -65B C1 C6 SINGLE y 1.389 0.0100 1.389 0.0100 -65B O17 C13 SINGLE n 1.362 0.0100 1.362 0.0100 -65B C2 "C2'" SINGLE n 1.503 0.0112 1.503 0.0112 -65B C2 C3 SINGLE y 1.387 0.0100 1.387 0.0100 -65B C3 C4 DOUBLE y 1.388 0.0100 1.388 0.0100 -65B C4 C5 SINGLE y 1.388 0.0100 1.388 0.0100 -65B C4 "C4'" SINGLE n 1.441 0.0104 1.441 0.0104 -65B C5 C6 DOUBLE y 1.387 0.0100 1.387 0.0100 -65B C6 "C6'" SINGLE n 1.503 0.0112 1.503 0.0112 -65B C13 N12 DOUBLE y 1.318 0.0100 1.318 0.0100 -65B C13 C14 SINGLE y 1.382 0.0110 1.382 0.0110 -65B N12 C11 SINGLE y 1.344 0.0128 1.344 0.0128 -65B C11 N5 SINGLE n 1.352 0.0129 1.352 0.0129 -65B C11 N16 DOUBLE y 1.347 0.0125 1.347 0.0125 -65B N5 C21 SINGLE n 1.413 0.0102 1.413 0.0102 -65B N16 C15 SINGLE y 1.347 0.0100 1.347 0.0100 -65B C15 N18 SINGLE n 1.331 0.0151 1.331 0.0151 -65B C15 C14 DOUBLE y 1.409 0.0200 1.409 0.0200 -65B C14 BR SINGLE n 1.897 0.0105 1.897 0.0105 -65B C21 C22 DOUBLE y 1.398 0.0100 1.398 0.0100 -65B C21 C26 SINGLE y 1.398 0.0100 1.398 0.0100 -65B C22 C23 SINGLE y 1.377 0.0100 1.377 0.0100 -65B C23 C24 DOUBLE y 1.392 0.0100 1.392 0.0100 -65B C24 C25 SINGLE y 1.392 0.0100 1.392 0.0100 -65B C24 C27 SINGLE n 1.441 0.0112 1.441 0.0112 -65B C25 C26 DOUBLE y 1.377 0.0100 1.377 0.0100 -65B C27 N27 TRIPLE n 1.149 0.0200 1.149 0.0200 -65B "C4'" "N4'" TRIPLE n 1.149 0.0200 1.149 0.0200 -65B "C2'" "H2'1" SINGLE n 1.089 0.0100 0.971 0.0135 -65B "C2'" "H2'2" SINGLE n 1.089 0.0100 0.971 0.0135 -65B "C2'" "H2'3" SINGLE n 1.089 0.0100 0.971 0.0135 -65B C3 H3 SINGLE n 1.082 0.0130 0.944 0.0123 -65B C5 H5 SINGLE n 1.082 0.0130 0.944 0.0123 -65B "C6'" "H6'1" SINGLE n 1.089 0.0100 0.971 0.0135 -65B "C6'" "H6'2" SINGLE n 1.089 0.0100 0.971 0.0135 -65B "C6'" "H6'3" SINGLE n 1.089 0.0100 0.971 0.0135 -65B N5 HN5 SINGLE n 1.016 0.0100 0.874 0.0200 -65B N18 H181 SINGLE n 1.016 0.0100 0.877 0.0200 -65B N18 H182 SINGLE n 1.016 0.0100 0.877 0.0200 -65B C22 H22 SINGLE n 1.082 0.0130 0.941 0.0138 -65B C23 H23 SINGLE n 1.082 0.0130 0.941 0.0168 -65B C25 H25 SINGLE n 1.082 0.0130 0.941 0.0168 -65B C26 H26 SINGLE n 1.082 0.0130 0.941 0.0138 +65B C1 O17 SINGLE n 1.397 0.0200 1.397 0.0200 +65B C1 C2 DOUBLE y 1.387 0.0100 1.387 0.0100 +65B C1 C6 SINGLE y 1.387 0.0100 1.387 0.0100 +65B O17 C13 SINGLE n 1.362 0.0100 1.362 0.0100 +65B C2 "C2'" SINGLE n 1.503 0.0116 1.503 0.0116 +65B C2 C3 SINGLE y 1.391 0.0100 1.391 0.0100 +65B C3 C4 DOUBLE y 1.389 0.0100 1.389 0.0100 +65B C4 C5 SINGLE y 1.389 0.0100 1.389 0.0100 +65B C4 "C4'" SINGLE n 1.444 0.0100 1.444 0.0100 +65B C5 C6 DOUBLE y 1.391 0.0100 1.391 0.0100 +65B C6 "C6'" SINGLE n 1.503 0.0116 1.503 0.0116 +65B C13 N12 DOUBLE y 1.321 0.0100 1.321 0.0100 +65B C13 C14 SINGLE y 1.387 0.0100 1.387 0.0100 +65B N12 C11 SINGLE y 1.338 0.0100 1.338 0.0100 +65B C11 N5 SINGLE n 1.356 0.0124 1.356 0.0124 +65B C11 N16 DOUBLE y 1.340 0.0110 1.340 0.0110 +65B N5 C21 SINGLE n 1.414 0.0100 1.414 0.0100 +65B N16 C15 SINGLE y 1.345 0.0122 1.345 0.0122 +65B C15 N18 SINGLE n 1.348 0.0110 1.348 0.0110 +65B C15 C14 DOUBLE y 1.410 0.0181 1.410 0.0181 +65B C14 BR SINGLE n 1.894 0.0139 1.894 0.0139 +65B C21 C22 DOUBLE y 1.394 0.0100 1.394 0.0100 +65B C21 C26 SINGLE y 1.394 0.0100 1.394 0.0100 +65B C22 C23 SINGLE y 1.377 0.0100 1.377 0.0100 +65B C23 C24 DOUBLE y 1.392 0.0100 1.392 0.0100 +65B C24 C25 SINGLE y 1.392 0.0100 1.392 0.0100 +65B C24 C27 SINGLE n 1.440 0.0107 1.440 0.0107 +65B C25 C26 DOUBLE y 1.377 0.0100 1.377 0.0100 +65B C27 N27 TRIPLE n 1.143 0.0104 1.143 0.0104 +65B "C4'" "N4'" TRIPLE n 1.143 0.0104 1.143 0.0104 +65B "C2'" "H2'1" SINGLE n 1.092 0.0100 0.972 0.0144 +65B "C2'" "H2'2" SINGLE n 1.092 0.0100 0.972 0.0144 +65B "C2'" "H2'3" SINGLE n 1.092 0.0100 0.972 0.0144 +65B C3 H3 SINGLE n 1.085 0.0150 0.945 0.0132 +65B C5 H5 SINGLE n 1.085 0.0150 0.945 0.0132 +65B "C6'" "H6'1" SINGLE n 1.092 0.0100 0.972 0.0144 +65B "C6'" "H6'2" SINGLE n 1.092 0.0100 0.972 0.0144 +65B "C6'" "H6'3" SINGLE n 1.092 0.0100 0.972 0.0144 +65B N5 HN5 SINGLE n 1.013 0.0120 0.876 0.0200 +65B N18 H181 SINGLE n 1.013 0.0120 0.875 0.0200 +65B N18 H182 SINGLE n 1.013 0.0120 0.875 0.0200 +65B C22 H22 SINGLE n 1.085 0.0150 0.942 0.0140 +65B C23 H23 SINGLE n 1.085 0.0150 0.944 0.0152 +65B C25 H25 SINGLE n 1.085 0.0150 0.944 0.0152 +65B C26 H26 SINGLE n 1.085 0.0150 0.942 0.0140 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -126,77 +175,78 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -65B O17 C1 C2 118.370 1.60 -65B O17 C1 C6 118.370 1.60 -65B C2 C1 C6 123.260 1.50 -65B C1 O17 C13 119.209 2.48 -65B C1 C2 "C2'" 121.095 1.50 -65B C1 C2 C3 117.839 1.50 -65B "C2'" C2 C3 121.066 1.50 -65B C2 "C2'" "H2'1" 109.597 1.50 -65B C2 "C2'" "H2'2" 109.597 1.50 -65B C2 "C2'" "H2'3" 109.597 1.50 -65B "H2'1" "C2'" "H2'2" 109.348 1.50 -65B "H2'1" "C2'" "H2'3" 109.348 1.50 -65B "H2'2" "C2'" "H2'3" 109.348 1.50 -65B C2 C3 C4 120.964 1.50 -65B C2 C3 H3 118.926 1.50 -65B C4 C3 H3 120.110 1.50 -65B C3 C4 C5 119.133 1.50 -65B C3 C4 "C4'" 120.434 1.50 -65B C5 C4 "C4'" 120.434 1.50 -65B C4 C5 C6 120.964 1.50 -65B C4 C5 H5 120.110 1.50 -65B C6 C5 H5 118.926 1.50 -65B C1 C6 C5 117.839 1.50 -65B C1 C6 "C6'" 121.095 1.50 -65B C5 C6 "C6'" 121.066 1.50 -65B C6 "C6'" "H6'1" 109.597 1.50 -65B C6 "C6'" "H6'2" 109.597 1.50 -65B C6 "C6'" "H6'3" 109.597 1.50 -65B "H6'1" "C6'" "H6'2" 109.348 1.50 -65B "H6'1" "C6'" "H6'3" 109.348 1.50 -65B "H6'2" "C6'" "H6'3" 109.348 1.50 -65B O17 C13 N12 119.169 2.69 -65B O17 C13 C14 119.156 3.00 -65B N12 C13 C14 121.675 1.50 -65B C13 N12 C11 116.441 1.50 -65B N12 C11 N5 117.949 2.95 -65B N12 C11 N16 124.102 1.50 -65B N5 C11 N16 117.949 2.95 -65B C11 N5 C21 129.384 1.99 -65B C11 N5 HN5 114.882 1.54 -65B C21 N5 HN5 115.734 1.50 -65B C11 N16 C15 117.285 1.50 -65B N16 C15 N18 117.843 1.55 -65B N16 C15 C14 120.659 1.50 -65B N18 C15 C14 121.499 1.50 -65B C15 N18 H181 119.797 1.61 -65B C15 N18 H182 119.797 1.61 -65B H181 N18 H182 120.406 1.85 -65B C13 C14 C15 119.839 1.50 -65B C13 C14 BR 119.729 2.13 -65B C15 C14 BR 120.432 1.50 -65B N5 C21 C22 120.554 3.00 -65B N5 C21 C26 120.554 3.00 -65B C22 C21 C26 118.893 1.50 -65B C21 C22 C23 120.239 1.50 -65B C21 C22 H22 119.721 1.50 -65B C23 C22 H22 120.040 1.50 -65B C22 C23 C24 120.262 1.50 -65B C22 C23 H23 119.488 1.50 -65B C24 C23 H23 120.250 1.50 -65B C23 C24 C25 120.106 1.50 -65B C23 C24 C27 119.947 1.50 -65B C25 C24 C27 119.947 1.50 -65B C24 C25 C26 120.262 1.50 -65B C24 C25 H25 120.250 1.50 -65B C26 C25 H25 119.488 1.50 -65B C21 C26 C25 120.239 1.50 -65B C21 C26 H26 119.721 1.50 -65B C25 C26 H26 120.040 1.50 -65B C24 C27 N27 177.968 1.50 -65B C4 "C4'" "N4'" 177.968 1.50 +65B O17 C1 C2 118.635 1.50 +65B O17 C1 C6 118.635 1.50 +65B C2 C1 C6 122.729 1.81 +65B C1 O17 C13 118.953 3.00 +65B C1 C2 "C2'" 121.025 1.50 +65B C1 C2 C3 117.817 1.50 +65B "C2'" C2 C3 121.158 1.50 +65B C2 "C2'" "H2'1" 109.613 1.50 +65B C2 "C2'" "H2'2" 109.613 1.50 +65B C2 "C2'" "H2'3" 109.613 1.50 +65B "H2'1" "C2'" "H2'2" 109.334 1.91 +65B "H2'1" "C2'" "H2'3" 109.334 1.91 +65B "H2'2" "C2'" "H2'3" 109.334 1.91 +65B C2 C3 C4 120.632 1.50 +65B C2 C3 H3 118.975 1.50 +65B C4 C3 H3 120.393 1.50 +65B C3 C4 C5 120.373 1.50 +65B C3 C4 "C4'" 119.814 1.50 +65B C5 C4 "C4'" 119.814 1.50 +65B C4 C5 C6 120.632 1.50 +65B C4 C5 H5 120.393 1.50 +65B C6 C5 H5 118.975 1.50 +65B C1 C6 C5 117.817 1.50 +65B C1 C6 "C6'" 121.025 1.50 +65B C5 C6 "C6'" 121.158 1.50 +65B C6 "C6'" "H6'1" 109.613 1.50 +65B C6 "C6'" "H6'2" 109.613 1.50 +65B C6 "C6'" "H6'3" 109.613 1.50 +65B "H6'1" "C6'" "H6'2" 109.334 1.91 +65B "H6'1" "C6'" "H6'3" 109.334 1.91 +65B "H6'2" "C6'" "H6'3" 109.334 1.91 +65B O17 C13 N12 119.380 3.00 +65B O17 C13 C14 118.488 3.00 +65B N12 C13 C14 122.132 1.50 +65B C13 N12 C11 116.819 1.50 +65B N12 C11 N5 117.706 3.00 +65B N12 C11 N16 124.587 2.05 +65B N5 C11 N16 117.706 3.00 +65B C11 N5 C21 129.169 3.00 +65B C11 N5 HN5 114.799 3.00 +65B C21 N5 HN5 116.032 3.00 +65B C11 N16 C15 117.735 1.50 +65B N16 C15 N18 116.838 2.17 +65B N16 C15 C14 120.619 1.50 +65B N18 C15 C14 122.543 1.50 +65B C15 N18 H181 119.928 3.00 +65B C15 N18 H182 119.936 3.00 +65B H181 N18 H182 120.152 3.00 +65B C13 C14 C15 118.108 1.50 +65B C13 C14 BR 120.735 3.00 +65B C15 C14 BR 121.158 1.50 +65B N5 C21 C22 120.613 3.00 +65B N5 C21 C26 120.613 3.00 +65B C22 C21 C26 118.774 1.50 +65B C21 C22 C23 120.239 1.50 +65B C21 C22 H22 119.739 1.50 +65B C23 C22 H22 120.023 1.50 +65B C22 C23 C24 120.397 1.50 +65B C22 C23 H23 119.441 1.50 +65B C24 C23 H23 120.162 1.50 +65B C23 C24 C25 119.954 1.50 +65B C23 C24 C27 120.023 1.50 +65B C25 C24 C27 120.023 1.50 +65B C24 C25 C26 120.397 1.50 +65B C24 C25 H25 120.162 1.50 +65B C26 C25 H25 119.441 1.50 +65B C21 C26 C25 120.239 1.50 +65B C21 C26 H26 119.739 1.50 +65B C25 C26 H26 120.023 1.50 +65B C24 C27 N27 180.000 3.00 +65B C4 "C4'" "N4'" 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -207,99 +257,124 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -65B sp2_sp2_1 C2 C1 O17 C13 180.000 5.0 2 -65B const_16 O17 C1 C2 "C2'" 0.000 10.0 2 -65B const_56 O17 C1 C6 "C6'" 0.000 10.0 2 -65B const_sp2_sp2_4 N5 C11 N12 C13 180.000 5.0 2 -65B sp2_sp2_5 N12 C11 N5 C21 180.000 5.0 2 -65B const_sp2_sp2_6 N5 C11 N16 C15 180.000 5.0 2 -65B sp2_sp2_9 C22 C21 N5 C11 180.000 5.0 2 -65B const_sp2_sp2_8 N18 C15 N16 C11 180.000 5.0 2 -65B sp2_sp2_15 N16 C15 N18 H181 0.000 5.0 2 -65B const_12 BR C14 C15 N18 0.000 10.0 2 -65B const_35 N5 C21 C22 C23 180.000 10.0 2 -65B const_63 N5 C21 C26 C25 180.000 10.0 2 -65B const_37 C21 C22 C23 C24 0.000 10.0 2 -65B const_42 C22 C23 C24 C27 180.000 10.0 2 -65B sp2_sp2_3 N12 C13 O17 C1 180.000 5.0 2 -65B const_47 C27 C24 C25 C26 180.000 10.0 2 -65B other_tor_3 N27 C27 C24 C23 90.000 10.0 1 -65B const_49 C24 C25 C26 C21 0.000 10.0 2 -65B sp2_sp3_1 C1 C2 "C2'" "H2'1" 150.000 10.0 6 -65B const_19 "C2'" C2 C3 C4 180.000 10.0 2 -65B const_22 C2 C3 C4 "C4'" 180.000 10.0 2 -65B other_tor_1 "N4'" "C4'" C4 C3 90.000 10.0 1 -65B const_27 "C4'" C4 C5 C6 180.000 10.0 2 -65B const_30 C4 C5 C6 "C6'" 180.000 10.0 2 -65B sp2_sp3_7 C1 C6 "C6'" "H6'1" 150.000 10.0 6 -65B const_sp2_sp2_2 O17 C13 N12 C11 180.000 5.0 2 -65B const_60 O17 C13 C14 BR 0.000 10.0 2 +65B sp2_sp2_1 C2 C1 O17 C13 180.000 5.0 2 +65B const_0 O17 C1 C2 "C2'" 0.000 0.0 1 +65B const_1 O17 C1 C6 "C6'" 0.000 0.0 1 +65B const_2 N5 C11 N12 C13 180.000 0.0 1 +65B sp2_sp2_2 N12 C11 N5 C21 180.000 5.0 2 +65B const_3 N5 C11 N16 C15 180.000 0.0 1 +65B sp2_sp2_3 C22 C21 N5 C11 180.000 5.0 2 +65B const_4 N18 C15 N16 C11 180.000 0.0 1 +65B sp2_sp2_4 N16 C15 N18 H181 0.000 5.0 2 +65B const_5 BR C14 C15 N18 0.000 0.0 1 +65B const_6 N5 C21 C22 C23 180.000 0.0 1 +65B const_7 N5 C21 C26 C25 180.000 0.0 1 +65B const_8 C21 C22 C23 C24 0.000 0.0 1 +65B const_9 C22 C23 C24 C27 180.000 0.0 1 +65B sp2_sp2_5 N12 C13 O17 C1 180.000 5.0 2 +65B const_10 C27 C24 C25 C26 180.000 0.0 1 +65B const_11 C24 C25 C26 C21 0.000 0.0 1 +65B sp2_sp3_1 C1 C2 "C2'" "H2'1" 150.000 20.0 6 +65B const_12 "C2'" C2 C3 C4 180.000 0.0 1 +65B const_13 C2 C3 C4 "C4'" 180.000 0.0 1 +65B const_14 "C4'" C4 C5 C6 180.000 0.0 1 +65B const_15 C4 C5 C6 "C6'" 180.000 0.0 1 +65B sp2_sp3_2 C1 C6 "C6'" "H6'1" 150.000 20.0 6 +65B const_16 O17 C13 N12 C11 180.000 0.0 1 +65B const_17 O17 C13 C14 BR 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -65B plan-1 C1 0.020 -65B plan-1 C2 0.020 -65B plan-1 "C2'" 0.020 -65B plan-1 C3 0.020 -65B plan-1 C4 0.020 -65B plan-1 "C4'" 0.020 -65B plan-1 C5 0.020 -65B plan-1 C6 0.020 -65B plan-1 "C6'" 0.020 -65B plan-1 H3 0.020 -65B plan-1 H5 0.020 -65B plan-1 O17 0.020 -65B plan-2 BR 0.020 -65B plan-2 C11 0.020 -65B plan-2 C13 0.020 -65B plan-2 C14 0.020 -65B plan-2 C15 0.020 -65B plan-2 N12 0.020 -65B plan-2 N16 0.020 -65B plan-2 N18 0.020 -65B plan-2 N5 0.020 -65B plan-2 O17 0.020 -65B plan-3 C21 0.020 -65B plan-3 C22 0.020 -65B plan-3 C23 0.020 -65B plan-3 C24 0.020 -65B plan-3 C25 0.020 -65B plan-3 C26 0.020 -65B plan-3 C27 0.020 -65B plan-3 H22 0.020 -65B plan-3 H23 0.020 -65B plan-3 H25 0.020 -65B plan-3 H26 0.020 -65B plan-3 N5 0.020 -65B plan-4 C11 0.020 -65B plan-4 C21 0.020 -65B plan-4 HN5 0.020 -65B plan-4 N5 0.020 -65B plan-5 C15 0.020 -65B plan-5 H181 0.020 -65B plan-5 H182 0.020 -65B plan-5 N18 0.020 +65B plan-1 C1 0.020 +65B plan-1 C2 0.020 +65B plan-1 "C2'" 0.020 +65B plan-1 C3 0.020 +65B plan-1 C4 0.020 +65B plan-1 "C4'" 0.020 +65B plan-1 C5 0.020 +65B plan-1 C6 0.020 +65B plan-1 "C6'" 0.020 +65B plan-1 H3 0.020 +65B plan-1 H5 0.020 +65B plan-1 O17 0.020 +65B plan-2 BR 0.020 +65B plan-2 C11 0.020 +65B plan-2 C13 0.020 +65B plan-2 C14 0.020 +65B plan-2 C15 0.020 +65B plan-2 N12 0.020 +65B plan-2 N16 0.020 +65B plan-2 N18 0.020 +65B plan-2 N5 0.020 +65B plan-2 O17 0.020 +65B plan-3 C21 0.020 +65B plan-3 C22 0.020 +65B plan-3 C23 0.020 +65B plan-3 C24 0.020 +65B plan-3 C25 0.020 +65B plan-3 C26 0.020 +65B plan-3 C27 0.020 +65B plan-3 H22 0.020 +65B plan-3 H23 0.020 +65B plan-3 H25 0.020 +65B plan-3 H26 0.020 +65B plan-3 N5 0.020 +65B plan-4 C11 0.020 +65B plan-4 C21 0.020 +65B plan-4 HN5 0.020 +65B plan-4 N5 0.020 +65B plan-5 C15 0.020 +65B plan-5 H181 0.020 +65B plan-5 H182 0.020 +65B plan-5 N18 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +65B ring-1 C1 YES +65B ring-1 C2 YES +65B ring-1 C3 YES +65B ring-1 C4 YES +65B ring-1 C5 YES +65B ring-1 C6 YES +65B ring-2 C13 YES +65B ring-2 N12 YES +65B ring-2 C11 YES +65B ring-2 N16 YES +65B ring-2 C15 YES +65B ring-2 C14 YES +65B ring-3 C21 YES +65B ring-3 C22 YES +65B ring-3 C23 YES +65B ring-3 C24 YES +65B ring-3 C25 YES +65B ring-3 C26 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -65B SMILES ACDLabs 12.01 N#Cc3cc(c(Oc1nc(nc(c1Br)N)Nc2ccc(C#N)cc2)c(c3)C)C -65B InChI InChI 1.03 InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27) -65B InChIKey InChI 1.03 PYGWGZALEOIKDF-UHFFFAOYSA-N -65B SMILES_CANONICAL CACTVS 3.370 Cc1cc(cc(C)c1Oc2nc(Nc3ccc(cc3)C#N)nc(N)c2Br)C#N -65B SMILES CACTVS 3.370 Cc1cc(cc(C)c1Oc2nc(Nc3ccc(cc3)C#N)nc(N)c2Br)C#N -65B SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 Cc1cc(cc(c1Oc2c(c(nc(n2)Nc3ccc(cc3)C#N)N)Br)C)C#N -65B SMILES "OpenEye OEToolkits" 1.7.6 Cc1cc(cc(c1Oc2c(c(nc(n2)Nc3ccc(cc3)C#N)N)Br)C)C#N +65B SMILES ACDLabs 12.01 "N#Cc3cc(c(Oc1nc(nc(c1Br)N)Nc2ccc(C#N)cc2)c(c3)C)C" +65B InChI InChI 1.03 "InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)" +65B InChIKey InChI 1.03 PYGWGZALEOIKDF-UHFFFAOYSA-N +65B SMILES_CANONICAL CACTVS 3.370 "Cc1cc(cc(C)c1Oc2nc(Nc3ccc(cc3)C#N)nc(N)c2Br)C#N" +65B SMILES CACTVS 3.370 "Cc1cc(cc(C)c1Oc2nc(Nc3ccc(cc3)C#N)nc(N)c2Br)C#N" +65B SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(cc(c1Oc2c(c(nc(n2)Nc3ccc(cc3)C#N)N)Br)C)C#N" +65B SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(cc(c1Oc2c(c(nc(n2)Nc3ccc(cc3)C#N)N)Br)C)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -65B acedrg 243 "dictionary generator" -65B acedrg_database 11 "data source" -65B rdkit 2017.03.2 "Chemoinformatics tool" -65B refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +65B acedrg 326 "dictionary generator" +65B acedrg_database 12 "data source" +65B rdkit 2023.03.3 "Chemoinformatics tool" +65B servalcat 0.4.120 'optimization tool' diff --git a/6/65C.cif b/6/65C.cif index 3799c5399..4883d8492 100644 --- a/6/65C.cif +++ b/6/65C.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,132 +7,189 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -65C 65C CHIR99021 NON-POLYMER 50 32 . -# +65C 65C CHIR99021 NON-POLYMER 50 32 . + data_comp_65C -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -65C C2 C CR15 0 67.644 -7.334 4.038 -65C C3 C CR5 0 68.900 -5.727 3.234 -65C C4 C CR6 0 70.057 -4.909 2.829 -65C C5 C CR6 0 71.140 -4.632 3.698 -65C C6 C CR6 0 72.142 -3.391 2.009 -65C N7 N NRD6 0 71.133 -3.613 1.130 -65C C9 C CR6 0 75.741 -2.108 5.251 -65C C10 C CR16 0 77.293 -2.673 6.877 -65C C11 C CR6 0 76.526 -3.755 7.322 -65C C12 C CR16 0 75.305 -3.999 6.676 -65C C13 C CR16 0 74.897 -3.182 5.636 -65C C14 C CSP 0 77.009 -4.565 8.410 -65C C21 C CR16 0 72.204 -6.121 5.402 -65C CL1 CL CL 0 71.719 -6.679 9.321 -65C C19 C CR6 0 71.548 -6.084 7.698 -65C C18 C CR16 0 70.609 -5.098 7.436 -65C C17 C CR6 0 70.478 -4.628 6.135 -65C CL CL CL 0 69.294 -3.391 5.836 -65C C20 C CR16 0 72.346 -6.600 6.695 -65C C16 C CR6 0 71.266 -5.128 5.097 -65C N2 N NRD6 0 72.168 -3.879 3.279 -65C C15 C CR16 0 70.100 -4.369 1.547 -65C N N NR5 0 68.928 -6.929 3.865 -65C N1 N NRD5 0 67.644 -5.370 2.996 -65C C1 C CR5 0 66.846 -6.371 3.500 -65C C C CH3 0 65.355 -6.305 3.413 -65C N3 N NH1 0 73.172 -2.633 1.589 -65C C7 C CH2 0 74.408 -2.420 2.326 -65C C8 C CH2 0 74.274 -1.328 3.372 -65C N4 N NH1 0 75.431 -1.242 4.241 -65C N5 N NRD6 0 76.923 -1.868 5.875 -65C N6 N NSP 0 77.384 -5.265 9.241 -65C H1 H H 0 67.372 -8.138 4.455 -65C H2 H H 0 78.112 -2.500 7.303 -65C H3 H H 0 74.762 -4.721 6.951 -65C H4 H H 0 74.078 -3.342 5.199 -65C H5 H H 0 72.749 -6.474 4.717 -65C H6 H H 0 70.072 -4.753 8.123 -65C H7 H H 0 72.976 -7.267 6.887 -65C H8 H H 0 69.387 -4.537 0.951 -65C H9 H H 0 69.640 -7.347 4.112 -65C H11 H H 0 64.985 -7.197 3.502 -65C H12 H H 0 65.096 -5.933 2.555 -65C H13 H H 0 65.013 -5.741 4.125 -65C H14 H H 0 73.093 -2.232 0.808 -65C H15 H H 0 75.115 -2.168 1.694 -65C H16 H H 0 74.680 -3.255 2.761 -65C H17 H H 0 73.471 -1.492 3.911 -65C H18 H H 0 74.156 -0.467 2.917 -65C H19 H H 0 75.979 -0.567 4.100 +65C C2 C1 C CR15 0 -4.820 -0.343 4.124 +65C C3 C2 C CR5 0 -3.078 -0.660 2.770 +65C C4 C3 C CR6 0 -1.985 -1.296 2.016 +65C C5 C4 C CR6 0 -1.415 -0.814 0.813 +65C C6 C5 C CR6 0 0.072 -2.615 0.856 +65C N7 N1 N N20 0 -0.387 -3.081 2.028 +65C C9 C6 C CR6 0 4.275 -0.249 -2.019 +65C C10 C7 C CR16 0 5.399 1.105 -3.497 +65C C11 C8 C CR6 0 5.854 1.948 -2.483 +65C C12 C9 C CR16 0 5.483 1.650 -1.179 +65C C13 C10 C CR16 0 4.690 0.549 -0.931 +65C C14 C11 C CSP 0 6.680 3.083 -2.794 +65C C21 C12 C CR16 0 -3.245 0.444 -0.369 +65C CL1 CL1 CL CL 0 -3.365 3.691 -2.667 +65C C19 C13 C CR6 0 -2.800 2.389 -1.663 +65C C18 C14 C CR16 0 -1.452 2.302 -1.373 +65C C17 C15 C CR6 0 -1.005 1.265 -0.572 +65C CL CL2 CL CL 0 0.699 1.205 -0.237 +65C C20 C16 C CR16 0 -3.699 1.469 -1.175 +65C C16 C17 C CR6 0 -1.877 0.294 -0.076 +65C N2 N2 N N20 0 -0.443 -1.532 0.224 +65C C15 C18 C CR16 0 -1.401 -2.430 2.590 +65C N N3 N NH1 0 -3.920 -1.280 3.653 +65C N1 N4 N N20 0 -3.442 0.621 2.643 +65C C1 C19 C CR5 0 -4.516 0.849 3.489 +65C C C20 C CH3 0 -5.147 2.199 3.596 +65C N3 N5 N NH1 0 1.092 -3.293 0.286 +65C C7 C21 C CH2 0 1.790 -2.938 -0.941 +65C C8 C22 C CH2 0 2.900 -1.944 -0.675 +65C N4 N6 N NH1 0 3.485 -1.361 -1.879 +65C N5 N7 N N20 0 4.634 0.042 -3.276 +65C N6 N8 N NSP 0 7.335 3.987 -3.042 +65C H1 H1 H H 0 -5.506 -0.507 4.756 +65C H2 H2 H H 0 5.642 1.295 -4.384 +65C H3 H3 H H 0 5.769 2.193 -0.461 +65C H4 H4 H H 0 4.435 0.342 -0.050 +65C H5 H5 H H 0 -3.864 -0.192 -0.045 +65C H6 H6 H H 0 -0.848 2.935 -1.712 +65C H7 H7 H H 0 -4.612 1.541 -1.381 +65C H8 H8 H H 0 -1.717 -2.736 3.421 +65C H9 H9 H H 0 -3.898 -2.102 3.895 +65C H11 H11 H H 0 -6.080 2.107 3.844 +65C H12 H12 H H 0 -5.090 2.657 2.743 +65C H13 H13 H H 0 -4.689 2.724 4.269 +65C H14 H14 H H 0 1.368 -4.024 0.688 +65C H15 H15 H H 0 1.161 -2.556 -1.589 +65C H16 H16 H H 0 2.175 -3.746 -1.342 +65C H17 H17 H H 0 3.612 -2.390 -0.167 +65C H18 H18 H H 0 2.546 -1.221 -0.115 +65C H19 H19 H H 0 3.336 -1.766 -2.648 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +65C C2 C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|C<3>} +65C C3 C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>,2|N<2>} +65C C4 C[6a](C[6a]C[6a]N[6a])(C[5a]N[5a]2)(C[6a]N[6a]H){1|H<1>,5|C<3>} +65C C5 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]2)(N[6a]C[6a]){1|Cl<1>,2|C<3>,2|H<1>,2|N<2>,2|N<3>} +65C C6 C[6a](N[6a]C[6a])2(NCH){1|H<1>,2|C<3>} +65C N7 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){2|C<3>} +65C C9 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NCH){1|C<3>,2|H<1>} +65C C10 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +65C C11 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN){1|C<3>,1|H<1>} +65C C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>} +65C C13 C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(H){1|C<2>,1|C<3>} +65C C14 C(C[6a]C[6a]2)(N) +65C C21 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|Cl<1>,1|N<2>,2|C<3>} +65C CL1 Cl(C[6a]C[6a]2) +65C C19 C[6a](C[6a]C[6a]H)2(Cl){1|Cl<1>,1|C<3>,1|H<1>} +65C C18 C[6a](C[6a]C[6a]Cl)2(H){1|H<1>,2|C<3>} +65C C17 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(Cl){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>} +65C CL Cl(C[6a]C[6a]2) +65C C20 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +65C C16 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]Cl)(C[6a]C[6a]H){2|H<1>,4|C<3>} +65C N2 N[6a](C[6a]C[6a]2)(C[6a]N[6a]N){4|C<3>} +65C C15 C[6a](C[6a]C[5a]C[6a])(N[6a]C[6a])(H){1|C<3>,2|N<2>,2|N<3>} +65C N N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>} +65C N1 N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){2|C<3>,2|H<1>} +65C C1 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CH3){1|C<3>,1|H<1>} +65C C C(C[5a]C[5a]N[5a])(H)3 +65C N3 N(C[6a]N[6a]2)(CCHH)(H) +65C C7 C(NC[6a]H)(CHHN)(H)2 +65C C8 C(NC[6a]H)(CHHN)(H)2 +65C N4 N(C[6a]C[6a]N[6a])(CCHH)(H) +65C N5 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<2>,1|C<3>,1|H<1>} +65C N6 N(CC[6a]) +65C H1 H(C[5a]C[5a]N[5a]) +65C H2 H(C[6a]C[6a]N[6a]) +65C H3 H(C[6a]C[6a]2) +65C H4 H(C[6a]C[6a]2) +65C H5 H(C[6a]C[6a]2) +65C H6 H(C[6a]C[6a]2) +65C H7 H(C[6a]C[6a]2) +65C H8 H(C[6a]C[6a]N[6a]) +65C H9 H(N[5a]C[5a]2) +65C H11 H(CC[5a]HH) +65C H12 H(CC[5a]HH) +65C H13 H(CC[5a]HH) +65C H14 H(NC[6a]C) +65C H15 H(CCHN) +65C H16 H(CCHN) +65C H17 H(CCHN) +65C H18 H(CCHN) +65C H19 H(NC[6a]C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -65C N7 C15 DOUBLE y 1.336 0.0165 1.336 0.0165 -65C C6 N7 SINGLE y 1.349 0.0115 1.349 0.0115 -65C C6 N3 SINGLE n 1.341 0.0100 1.341 0.0100 -65C N3 C7 SINGLE n 1.451 0.0113 1.451 0.0113 -65C C4 C15 SINGLE y 1.389 0.0101 1.389 0.0101 -65C C6 N2 DOUBLE y 1.354 0.0100 1.354 0.0100 -65C C7 C8 SINGLE n 1.517 0.0200 1.517 0.0200 -65C C3 C4 SINGLE n 1.472 0.0100 1.472 0.0100 -65C C4 C5 DOUBLE y 1.411 0.0106 1.411 0.0106 -65C C8 N4 SINGLE n 1.447 0.0100 1.447 0.0100 -65C C5 N2 SINGLE y 1.337 0.0100 1.337 0.0100 -65C C3 N1 DOUBLE y 1.328 0.0100 1.328 0.0100 -65C N1 C1 SINGLE y 1.377 0.0100 1.377 0.0100 -65C C3 N SINGLE y 1.357 0.0100 1.357 0.0100 -65C C5 C16 SINGLE n 1.488 0.0100 1.488 0.0100 -65C C1 C SINGLE n 1.495 0.0100 1.495 0.0100 -65C C2 C1 DOUBLE y 1.362 0.0100 1.362 0.0100 -65C C2 N SINGLE y 1.356 0.0128 1.356 0.0128 -65C C9 N4 SINGLE n 1.349 0.0166 1.349 0.0166 -65C C21 C16 DOUBLE y 1.393 0.0119 1.393 0.0119 -65C C17 C16 SINGLE y 1.391 0.0100 1.391 0.0100 -65C C21 C20 SINGLE y 1.383 0.0100 1.383 0.0100 -65C C9 C13 DOUBLE y 1.396 0.0200 1.396 0.0200 -65C C9 N5 SINGLE y 1.343 0.0174 1.343 0.0174 -65C C12 C13 SINGLE y 1.381 0.0100 1.381 0.0100 -65C C17 CL SINGLE n 1.738 0.0114 1.738 0.0114 -65C C10 N5 DOUBLE y 1.333 0.0100 1.333 0.0100 -65C C18 C17 DOUBLE y 1.386 0.0100 1.386 0.0100 -65C C19 C20 DOUBLE y 1.378 0.0100 1.378 0.0100 -65C C11 C12 DOUBLE y 1.399 0.0124 1.399 0.0124 -65C C10 C11 SINGLE y 1.395 0.0100 1.395 0.0100 -65C C19 C18 SINGLE y 1.383 0.0100 1.383 0.0100 -65C CL1 C19 SINGLE n 1.738 0.0100 1.738 0.0100 -65C C11 C14 SINGLE n 1.440 0.0102 1.440 0.0102 -65C C14 N6 TRIPLE n 1.149 0.0200 1.149 0.0200 -65C C2 H1 SINGLE n 1.082 0.0130 0.945 0.0191 -65C C10 H2 SINGLE n 1.082 0.0130 0.939 0.0164 -65C C12 H3 SINGLE n 1.082 0.0130 0.945 0.0100 -65C C13 H4 SINGLE n 1.082 0.0130 0.945 0.0200 -65C C21 H5 SINGLE n 1.082 0.0130 0.944 0.0171 -65C C18 H6 SINGLE n 1.082 0.0130 0.938 0.0176 -65C C20 H7 SINGLE n 1.082 0.0130 0.938 0.0140 -65C C15 H8 SINGLE n 1.082 0.0130 0.945 0.0181 -65C N H9 SINGLE n 1.016 0.0100 0.862 0.0200 -65C C H11 SINGLE n 1.089 0.0100 0.970 0.0153 -65C C H12 SINGLE n 1.089 0.0100 0.970 0.0153 -65C C H13 SINGLE n 1.089 0.0100 0.970 0.0153 -65C N3 H14 SINGLE n 1.016 0.0100 0.880 0.0200 -65C C7 H15 SINGLE n 1.089 0.0100 0.981 0.0128 -65C C7 H16 SINGLE n 1.089 0.0100 0.981 0.0128 -65C C8 H17 SINGLE n 1.089 0.0100 0.981 0.0128 -65C C8 H18 SINGLE n 1.089 0.0100 0.981 0.0128 -65C N4 H19 SINGLE n 1.016 0.0100 0.880 0.0200 +65C N7 C15 DOUBLE y 1.332 0.0127 1.332 0.0127 +65C C6 N7 SINGLE y 1.346 0.0155 1.346 0.0155 +65C C6 N3 SINGLE n 1.343 0.0100 1.343 0.0100 +65C N3 C7 SINGLE n 1.450 0.0114 1.450 0.0114 +65C C4 C15 SINGLE y 1.390 0.0159 1.390 0.0159 +65C C6 N2 DOUBLE y 1.354 0.0100 1.354 0.0100 +65C C7 C8 SINGLE n 1.505 0.0200 1.505 0.0200 +65C C3 C4 SINGLE n 1.462 0.0100 1.462 0.0100 +65C C4 C5 DOUBLE y 1.403 0.0116 1.403 0.0116 +65C C8 N4 SINGLE n 1.454 0.0104 1.454 0.0104 +65C C5 N2 SINGLE y 1.339 0.0143 1.339 0.0143 +65C C3 N1 DOUBLE y 1.335 0.0100 1.335 0.0100 +65C N1 C1 SINGLE y 1.388 0.0100 1.388 0.0100 +65C C3 N SINGLE y 1.358 0.0124 1.358 0.0124 +65C C5 C16 SINGLE n 1.485 0.0100 1.485 0.0100 +65C C1 C SINGLE n 1.494 0.0100 1.494 0.0100 +65C C2 C1 DOUBLE y 1.395 0.0178 1.395 0.0178 +65C C2 N SINGLE y 1.382 0.0131 1.382 0.0131 +65C C9 N4 SINGLE n 1.361 0.0100 1.361 0.0100 +65C C21 C16 DOUBLE y 1.401 0.0159 1.401 0.0159 +65C C17 C16 SINGLE y 1.391 0.0100 1.391 0.0100 +65C C21 C20 SINGLE y 1.381 0.0100 1.381 0.0100 +65C C9 C13 DOUBLE y 1.400 0.0120 1.400 0.0120 +65C C9 N5 SINGLE y 1.335 0.0110 1.335 0.0110 +65C C12 C13 SINGLE y 1.378 0.0100 1.378 0.0100 +65C C17 CL SINGLE n 1.735 0.0131 1.735 0.0131 +65C C10 N5 DOUBLE y 1.329 0.0100 1.329 0.0100 +65C C18 C17 DOUBLE y 1.385 0.0100 1.385 0.0100 +65C C19 C20 DOUBLE y 1.378 0.0100 1.378 0.0100 +65C C11 C12 DOUBLE y 1.390 0.0100 1.390 0.0100 +65C C10 C11 SINGLE y 1.398 0.0100 1.398 0.0100 +65C C19 C18 SINGLE y 1.383 0.0111 1.383 0.0111 +65C CL1 C19 SINGLE n 1.738 0.0100 1.738 0.0100 +65C C11 C14 SINGLE n 1.438 0.0100 1.438 0.0100 +65C C14 N6 TRIPLE n 1.143 0.0104 1.143 0.0104 +65C C2 H1 SINGLE n 1.085 0.0150 0.947 0.0100 +65C C10 H2 SINGLE n 1.085 0.0150 0.939 0.0135 +65C C12 H3 SINGLE n 1.085 0.0150 0.945 0.0100 +65C C13 H4 SINGLE n 1.085 0.0150 0.942 0.0200 +65C C21 H5 SINGLE n 1.085 0.0150 0.944 0.0162 +65C C18 H6 SINGLE n 1.085 0.0150 0.938 0.0139 +65C C20 H7 SINGLE n 1.085 0.0150 0.938 0.0164 +65C C15 H8 SINGLE n 1.085 0.0150 0.941 0.0144 +65C N H9 SINGLE n 1.013 0.0120 0.858 0.0200 +65C C H11 SINGLE n 1.092 0.0100 0.969 0.0140 +65C C H12 SINGLE n 1.092 0.0100 0.969 0.0140 +65C C H13 SINGLE n 1.092 0.0100 0.969 0.0140 +65C N3 H14 SINGLE n 1.013 0.0120 0.877 0.0200 +65C C7 H15 SINGLE n 1.092 0.0100 0.981 0.0124 +65C C7 H16 SINGLE n 1.092 0.0100 0.981 0.0124 +65C C8 H17 SINGLE n 1.092 0.0100 0.981 0.0124 +65C C8 H18 SINGLE n 1.092 0.0100 0.981 0.0124 +65C N4 H19 SINGLE n 1.013 0.0120 0.877 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -141,92 +197,93 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -65C C1 C2 N 106.726 1.50 -65C C1 C2 H1 127.546 1.50 -65C N C2 H1 125.728 1.72 -65C C4 C3 N1 123.345 2.33 -65C C4 C3 N 126.524 1.71 -65C N1 C3 N 110.130 1.50 -65C C15 C4 C3 120.017 1.50 -65C C15 C4 C5 119.069 1.50 -65C C3 C4 C5 120.914 1.80 -65C C4 C5 N2 120.968 1.50 -65C C4 C5 C16 123.468 2.26 -65C N2 C5 C16 115.563 1.50 -65C N7 C6 N3 117.913 1.50 -65C N7 C6 N2 124.175 1.50 -65C N3 C6 N2 117.913 1.50 -65C C15 N7 C6 116.675 1.50 -65C N4 C9 C13 120.998 1.71 -65C N4 C9 N5 116.214 1.87 -65C C13 C9 N5 122.788 1.50 -65C N5 C10 C11 123.231 1.50 -65C N5 C10 H2 118.206 1.50 -65C C11 C10 H2 118.563 1.50 -65C C12 C11 C10 117.851 1.50 -65C C12 C11 C14 122.774 1.50 -65C C10 C11 C14 119.375 3.00 -65C C13 C12 C11 119.974 1.50 -65C C13 C12 H3 120.040 1.50 -65C C11 C12 H3 119.985 1.50 -65C C9 C13 C12 118.551 1.50 -65C C9 C13 H4 120.758 1.50 -65C C12 C13 H4 120.691 1.50 -65C C11 C14 N6 177.968 1.50 -65C C16 C21 C20 120.766 1.50 -65C C16 C21 H5 119.804 1.50 -65C C20 C21 H5 119.430 1.50 -65C C20 C19 C18 121.505 1.50 -65C C20 C19 CL1 119.470 1.50 -65C C18 C19 CL1 119.025 1.50 -65C C17 C18 C19 118.740 1.50 -65C C17 C18 H6 120.502 1.50 -65C C19 C18 H6 120.758 1.50 -65C C16 C17 CL 120.253 1.50 -65C C16 C17 C18 121.679 1.50 -65C CL C17 C18 118.067 1.50 -65C C21 C20 C19 119.197 1.50 -65C C21 C20 H7 120.400 1.50 -65C C19 C20 H7 120.403 1.50 -65C C5 C16 C21 120.456 1.50 -65C C5 C16 C17 121.431 1.50 -65C C21 C16 C17 118.113 1.50 -65C C6 N2 C5 117.268 1.50 -65C N7 C15 C4 121.845 1.50 -65C N7 C15 H8 118.959 1.50 -65C C4 C15 H8 119.196 1.50 -65C C3 N C2 107.409 1.50 -65C C3 N H9 125.447 1.50 -65C C2 N H9 127.144 1.94 -65C C3 N1 C1 107.008 1.50 -65C N1 C1 C 121.667 1.50 -65C N1 C1 C2 108.728 1.50 -65C C C1 C2 129.605 1.50 -65C C1 C H11 109.456 1.50 -65C C1 C H12 109.456 1.50 -65C C1 C H13 109.456 1.50 -65C H11 C H12 109.354 1.50 -65C H11 C H13 109.354 1.50 -65C H12 C H13 109.354 1.50 -65C C6 N3 C7 123.508 1.50 -65C C6 N3 H14 117.905 2.16 -65C C7 N3 H14 118.588 2.37 -65C N3 C7 C8 112.388 1.50 -65C N3 C7 H15 109.157 1.50 -65C N3 C7 H16 109.157 1.50 -65C C8 C7 H15 109.090 1.50 -65C C8 C7 H16 109.090 1.50 -65C H15 C7 H16 108.000 1.50 -65C C7 C8 N4 112.388 1.50 -65C C7 C8 H17 109.090 1.50 -65C C7 C8 H18 109.090 1.50 -65C N4 C8 H17 109.157 1.50 -65C N4 C8 H18 109.157 1.50 -65C H17 C8 H18 108.000 1.50 -65C C8 N4 C9 123.892 1.50 -65C C8 N4 H19 118.289 2.37 -65C C9 N4 H19 117.819 1.50 -65C C9 N5 C10 117.605 1.50 +65C C1 C2 N 106.934 1.50 +65C C1 C2 H1 127.607 3.00 +65C N C2 H1 125.459 3.00 +65C C4 C3 N1 124.790 1.50 +65C C4 C3 N 125.183 1.90 +65C N1 C3 N 110.028 1.50 +65C C15 C4 C3 120.031 2.42 +65C C15 C4 C5 118.846 1.50 +65C C3 C4 C5 121.123 3.00 +65C C4 C5 N2 121.004 1.75 +65C C4 C5 C16 123.781 3.00 +65C N2 C5 C16 115.215 1.75 +65C N7 C6 N3 117.879 1.60 +65C N7 C6 N2 124.197 2.05 +65C N3 C6 N2 117.925 1.50 +65C C15 N7 C6 116.639 1.50 +65C N4 C9 C13 119.977 2.29 +65C N4 C9 N5 117.726 1.80 +65C C13 C9 N5 122.297 1.50 +65C N5 C10 C11 123.943 1.50 +65C N5 C10 H2 117.616 1.50 +65C C11 C10 H2 118.441 1.50 +65C C12 C11 C10 118.599 1.50 +65C C12 C11 C14 121.362 1.50 +65C C10 C11 C14 120.039 1.50 +65C C13 C12 C11 119.676 1.50 +65C C13 C12 H3 119.702 1.50 +65C C11 C12 H3 120.622 1.50 +65C C9 C13 C12 118.087 1.50 +65C C9 C13 H4 120.971 1.50 +65C C12 C13 H4 120.942 1.50 +65C C11 C14 N6 180.000 3.00 +65C C16 C21 C20 120.735 1.50 +65C C16 C21 H5 119.947 1.50 +65C C20 C21 H5 119.318 1.50 +65C C20 C19 C18 121.536 1.50 +65C C20 C19 CL1 119.484 1.50 +65C C18 C19 CL1 118.980 1.50 +65C C17 C18 C19 118.725 1.50 +65C C17 C18 H6 120.481 1.50 +65C C19 C18 H6 120.794 1.50 +65C C16 C17 CL 120.299 1.50 +65C C16 C17 C18 121.591 1.50 +65C CL C17 C18 118.110 1.50 +65C C21 C20 C19 119.194 1.50 +65C C21 C20 H7 120.396 1.50 +65C C19 C20 H7 120.420 1.50 +65C C5 C16 C21 120.140 1.70 +65C C5 C16 C17 121.652 1.50 +65C C21 C16 C17 118.209 1.50 +65C C6 N2 C5 117.464 1.50 +65C N7 C15 C4 121.849 1.67 +65C N7 C15 H8 118.970 1.50 +65C C4 C15 H8 119.180 1.50 +65C C3 N C2 107.528 1.50 +65C C3 N H9 125.735 2.80 +65C C2 N H9 126.737 3.00 +65C C3 N1 C1 106.731 2.69 +65C N1 C1 C 120.657 3.00 +65C N1 C1 C2 108.779 1.50 +65C C C1 C2 130.564 1.50 +65C C1 C H11 110.342 2.92 +65C C1 C H12 110.342 2.92 +65C C1 C H13 110.342 2.92 +65C H11 C H12 109.316 1.72 +65C H11 C H13 109.316 1.72 +65C H12 C H13 109.316 1.72 +65C C6 N3 C7 123.741 1.50 +65C C6 N3 H14 117.906 2.89 +65C C7 N3 H14 118.353 3.00 +65C N3 C7 C8 111.991 2.72 +65C N3 C7 H15 109.809 1.50 +65C N3 C7 H16 109.809 1.50 +65C C8 C7 H15 109.393 1.50 +65C C8 C7 H16 109.393 1.50 +65C H15 C7 H16 108.018 1.50 +65C C7 C8 N4 111.991 2.72 +65C C7 C8 H17 109.393 1.50 +65C C7 C8 H18 109.393 1.50 +65C N4 C8 H17 108.980 1.50 +65C N4 C8 H18 108.980 1.50 +65C H17 C8 H18 108.018 1.50 +65C C8 N4 C9 123.247 2.61 +65C C8 N4 H19 121.157 3.00 +65C C9 N4 H19 115.596 3.00 +65C C9 N5 C10 117.397 2.11 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -237,112 +294,143 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -65C const_67 C1 C2 N C3 0.000 10.0 2 -65C const_53 C C1 C2 N 180.000 10.0 2 -65C const_71 C19 C20 C21 C16 0.000 10.0 2 -65C const_33 C5 C16 C21 C20 180.000 10.0 2 -65C const_44 C17 C18 C19 CL1 180.000 10.0 2 -65C const_49 CL1 C19 C20 C21 180.000 10.0 2 -65C const_41 CL C17 C18 C19 180.000 10.0 2 -65C const_38 C5 C16 C17 CL 0.000 10.0 2 -65C sp2_sp2_7 N1 C3 C4 C15 0.000 5.0 2 -65C const_61 C4 C3 N C2 180.000 10.0 2 -65C const_58 C4 C3 N1 C1 180.000 10.0 2 -65C const_56 C C1 N1 C3 180.000 10.0 2 -65C sp2_sp3_13 N1 C1 C H11 150.000 10.0 6 -65C sp2_sp3_2 C6 N3 C7 C8 120.000 10.0 6 -65C sp3_sp3_1 N3 C7 C8 N4 180.000 10.0 3 -65C sp2_sp3_8 C9 N4 C8 C7 120.000 10.0 6 -65C const_20 N7 C15 C4 C3 180.000 10.0 2 -65C const_63 C15 C4 C5 N2 0.000 10.0 2 -65C sp2_sp2_9 C21 C16 C5 C4 180.000 5.0 2 -65C const_29 C4 C5 N2 C6 0.000 10.0 2 -65C const_28 N3 C6 N2 C5 180.000 10.0 2 -65C sp2_sp2_1 N7 C6 N3 C7 180.000 5.0 2 -65C const_26 N3 C6 N7 C15 180.000 10.0 2 -65C const_23 C4 C15 N7 C6 0.000 10.0 2 -65C const_sp2_sp2_2 C12 C13 C9 N4 180.000 5.0 2 -65C sp2_sp2_13 C13 C9 N4 C8 180.000 5.0 2 -65C const_76 N4 C9 N5 C10 180.000 10.0 2 -65C const_17 C11 C10 N5 C9 0.000 10.0 2 -65C const_14 N5 C10 C11 C14 180.000 10.0 2 -65C other_tor_1 N6 C14 C11 C12 90.000 10.0 1 -65C const_11 C14 C11 C12 C13 180.000 10.0 2 -65C const_sp2_sp2_5 C11 C12 C13 C9 0.000 5.0 2 +65C const_0 C1 C2 N C3 0.000 0.0 1 +65C const_1 C C1 C2 N 180.000 0.0 1 +65C const_2 C19 C20 C21 C16 0.000 0.0 1 +65C const_3 C5 C16 C21 C20 180.000 0.0 1 +65C const_4 C17 C18 C19 CL1 180.000 0.0 1 +65C const_5 CL1 C19 C20 C21 180.000 0.0 1 +65C const_6 CL C17 C18 C19 180.000 0.0 1 +65C const_7 C5 C16 C17 CL 0.000 0.0 1 +65C sp2_sp2_1 N1 C3 C4 C15 0.000 5.0 2 +65C const_8 C4 C3 N C2 180.000 0.0 1 +65C const_9 C4 C3 N1 C1 180.000 0.0 1 +65C const_10 C C1 N1 C3 180.000 0.0 1 +65C sp2_sp3_1 N1 C1 C H11 150.000 20.0 6 +65C sp2_sp3_2 C6 N3 C7 C8 120.000 20.0 6 +65C sp3_sp3_1 N3 C7 C8 N4 180.000 10.0 3 +65C sp2_sp3_3 C9 N4 C8 C7 120.000 20.0 6 +65C const_11 N7 C15 C4 C3 180.000 0.0 1 +65C const_12 C15 C4 C5 N2 0.000 0.0 1 +65C sp2_sp2_2 C21 C16 C5 C4 180.000 5.0 2 +65C const_13 C4 C5 N2 C6 0.000 0.0 1 +65C const_14 N3 C6 N2 C5 180.000 0.0 1 +65C sp2_sp2_3 N7 C6 N3 C7 180.000 5.0 2 +65C const_15 N3 C6 N7 C15 180.000 0.0 1 +65C const_16 C4 C15 N7 C6 0.000 0.0 1 +65C const_17 C12 C13 C9 N4 180.000 0.0 1 +65C sp2_sp2_4 C13 C9 N4 C8 180.000 5.0 2 +65C const_18 N4 C9 N5 C10 180.000 0.0 1 +65C const_19 C11 C10 N5 C9 0.000 0.0 1 +65C const_20 N5 C10 C11 C14 180.000 0.0 1 +65C const_21 C14 C11 C12 C13 180.000 0.0 1 +65C const_22 C11 C12 C13 C9 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -65C plan-1 C 0.020 -65C plan-1 C1 0.020 -65C plan-1 C2 0.020 -65C plan-1 C3 0.020 -65C plan-1 C4 0.020 -65C plan-1 H1 0.020 -65C plan-1 H9 0.020 -65C plan-1 N 0.020 -65C plan-1 N1 0.020 -65C plan-2 C10 0.020 -65C plan-2 C11 0.020 -65C plan-2 C12 0.020 -65C plan-2 C13 0.020 -65C plan-2 C14 0.020 -65C plan-2 C9 0.020 -65C plan-2 H2 0.020 -65C plan-2 H3 0.020 -65C plan-2 H4 0.020 -65C plan-2 N4 0.020 -65C plan-2 N5 0.020 -65C plan-3 C16 0.020 -65C plan-3 C17 0.020 -65C plan-3 C18 0.020 -65C plan-3 C19 0.020 -65C plan-3 C20 0.020 -65C plan-3 C21 0.020 -65C plan-3 C5 0.020 -65C plan-3 CL 0.020 -65C plan-3 CL1 0.020 -65C plan-3 H5 0.020 -65C plan-3 H6 0.020 -65C plan-3 H7 0.020 -65C plan-4 C15 0.020 -65C plan-4 C16 0.020 -65C plan-4 C3 0.020 -65C plan-4 C4 0.020 -65C plan-4 C5 0.020 -65C plan-4 C6 0.020 -65C plan-4 H8 0.020 -65C plan-4 N2 0.020 -65C plan-4 N3 0.020 -65C plan-4 N7 0.020 -65C plan-5 C6 0.020 -65C plan-5 C7 0.020 -65C plan-5 H14 0.020 -65C plan-5 N3 0.020 -65C plan-6 C8 0.020 -65C plan-6 C9 0.020 -65C plan-6 H19 0.020 -65C plan-6 N4 0.020 +65C plan-1 C 0.020 +65C plan-1 C1 0.020 +65C plan-1 C2 0.020 +65C plan-1 C3 0.020 +65C plan-1 C4 0.020 +65C plan-1 H1 0.020 +65C plan-1 H9 0.020 +65C plan-1 N 0.020 +65C plan-1 N1 0.020 +65C plan-2 C10 0.020 +65C plan-2 C11 0.020 +65C plan-2 C12 0.020 +65C plan-2 C13 0.020 +65C plan-2 C14 0.020 +65C plan-2 C9 0.020 +65C plan-2 H2 0.020 +65C plan-2 H3 0.020 +65C plan-2 H4 0.020 +65C plan-2 N4 0.020 +65C plan-2 N5 0.020 +65C plan-3 C16 0.020 +65C plan-3 C17 0.020 +65C plan-3 C18 0.020 +65C plan-3 C19 0.020 +65C plan-3 C20 0.020 +65C plan-3 C21 0.020 +65C plan-3 C5 0.020 +65C plan-3 CL 0.020 +65C plan-3 CL1 0.020 +65C plan-3 H5 0.020 +65C plan-3 H6 0.020 +65C plan-3 H7 0.020 +65C plan-4 C15 0.020 +65C plan-4 C16 0.020 +65C plan-4 C3 0.020 +65C plan-4 C4 0.020 +65C plan-4 C5 0.020 +65C plan-4 C6 0.020 +65C plan-4 H8 0.020 +65C plan-4 N2 0.020 +65C plan-4 N3 0.020 +65C plan-4 N7 0.020 +65C plan-5 C6 0.020 +65C plan-5 C7 0.020 +65C plan-5 H14 0.020 +65C plan-5 N3 0.020 +65C plan-6 C8 0.020 +65C plan-6 C9 0.020 +65C plan-6 H19 0.020 +65C plan-6 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +65C ring-1 C2 YES +65C ring-1 C3 YES +65C ring-1 N YES +65C ring-1 N1 YES +65C ring-1 C1 YES +65C ring-2 C9 YES +65C ring-2 C10 YES +65C ring-2 C11 YES +65C ring-2 C12 YES +65C ring-2 C13 YES +65C ring-2 N5 YES +65C ring-3 C21 YES +65C ring-3 C19 YES +65C ring-3 C18 YES +65C ring-3 C17 YES +65C ring-3 C20 YES +65C ring-3 C16 YES +65C ring-4 C4 YES +65C ring-4 C5 YES +65C ring-4 C6 YES +65C ring-4 N7 YES +65C ring-4 N2 YES +65C ring-4 C15 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -65C SMILES ACDLabs 12.01 c4nc(c2c(c1ccc(Cl)cc1Cl)nc(nc2)NCCNc3ccc(cn3)C#N)nc4C -65C InChI InChI 1.03 InChI=1S/C22H18Cl2N8/c1-13-10-29-21(31-13)17-12-30-22(32-20(17)16-4-3-15(23)8-18(16)24)27-7-6-26-19-5-2-14(9-25)11-28-19/h2-5,8,10-12H,6-7H2,1H3,(H,26,28)(H,29,31)(H,27,30,32) -65C InChIKey InChI 1.03 AQGNHMOJWBZFQQ-UHFFFAOYSA-N -65C SMILES_CANONICAL CACTVS 3.385 Cc1c[nH]c(n1)c2cnc(NCCNc3ccc(cn3)C#N)nc2c4ccc(Cl)cc4Cl -65C SMILES CACTVS 3.385 Cc1c[nH]c(n1)c2cnc(NCCNc3ccc(cn3)C#N)nc2c4ccc(Cl)cc4Cl -65C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 Cc1c[nH]c(n1)c2cnc(nc2c3ccc(cc3Cl)Cl)NCCNc4ccc(cn4)C#N -65C SMILES "OpenEye OEToolkits" 2.0.4 Cc1c[nH]c(n1)c2cnc(nc2c3ccc(cc3Cl)Cl)NCCNc4ccc(cn4)C#N +65C SMILES ACDLabs 12.01 "c4nc(c2c(c1ccc(Cl)cc1Cl)nc(nc2)NCCNc3ccc(cn3)C#N)nc4C" +65C InChI InChI 1.03 "InChI=1S/C22H18Cl2N8/c1-13-10-29-21(31-13)17-12-30-22(32-20(17)16-4-3-15(23)8-18(16)24)27-7-6-26-19-5-2-14(9-25)11-28-19/h2-5,8,10-12H,6-7H2,1H3,(H,26,28)(H,29,31)(H,27,30,32)" +65C InChIKey InChI 1.03 AQGNHMOJWBZFQQ-UHFFFAOYSA-N +65C SMILES_CANONICAL CACTVS 3.385 "Cc1c[nH]c(n1)c2cnc(NCCNc3ccc(cn3)C#N)nc2c4ccc(Cl)cc4Cl" +65C SMILES CACTVS 3.385 "Cc1c[nH]c(n1)c2cnc(NCCNc3ccc(cn3)C#N)nc2c4ccc(Cl)cc4Cl" +65C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1c[nH]c(n1)c2cnc(nc2c3ccc(cc3Cl)Cl)NCCNc4ccc(cn4)C#N" +65C SMILES "OpenEye OEToolkits" 2.0.4 "Cc1c[nH]c(n1)c2cnc(nc2c3ccc(cc3Cl)Cl)NCCNc4ccc(cn4)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -65C acedrg 243 "dictionary generator" -65C acedrg_database 11 "data source" -65C rdkit 2017.03.2 "Chemoinformatics tool" -65C refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +65C acedrg 326 "dictionary generator" +65C acedrg_database 12 "data source" +65C rdkit 2023.03.3 "Chemoinformatics tool" +65C servalcat 0.4.120 'optimization tool' diff --git a/6/66J.cif b/6/66J.cif index 6d2588bc6..37712b71b 100644 --- a/6/66J.cif +++ b/6/66J.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,119 +7,170 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -66J 66J "(3E,5S)-5-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2,5-dimethyl-1,2,4-thiadiazinan-3-imine 1,1-dioxide" NON-POLYMER 44 26 . -# +66J 66J "(3E,5S)-5-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2,5-dimethyl-1,2,4-thiadiazinan-3-imine 1,1-dioxide" NON-POLYMER 44 26 . + data_comp_66J -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -66J C1 C CR6 0 26.469 10.741 19.859 -66J C11 C CR6 0 22.035 9.964 23.806 -66J C14 C CH3 0 20.427 9.651 20.435 -66J C17 C CH3 0 22.896 11.761 25.319 -66J C21 C CR15 0 24.189 11.729 19.186 -66J C20 C CR5 0 25.017 10.937 19.955 -66J C24 C CSP 0 29.420 9.608 21.877 -66J C22 C CR5 0 22.805 11.645 19.594 -66J C26 C CH3 0 30.977 8.543 23.742 -66J C13 C CT 0 21.363 10.405 21.407 -66J C2 C CR16 0 27.233 10.268 20.931 -66J C4 C CR16 0 29.181 10.422 19.559 -66J C6 C CR16 0 27.142 11.036 18.671 -66J C7 C CR5 0 22.611 10.798 20.657 -66J C8 C CH2 0 20.585 11.632 21.949 -66J C3 C CR6 0 28.613 10.100 20.792 -66J N5 N NRD6 0 28.481 10.879 18.517 -66J S9 S S3 0 21.481 12.545 23.193 -66J N10 N NR6 0 22.174 11.337 24.119 -66J N12 N NR6 0 21.674 9.529 22.541 -66J N15 N NH2 1 22.351 9.005 24.780 -66J O16 O O 0 20.502 13.228 23.982 -66J O18 O O 0 22.512 13.307 22.558 -66J S19 S S2 0 24.089 10.150 21.089 -66J CL23 CL CL 0 21.572 12.533 18.799 -66J C25 C CSP 0 30.113 9.144 22.729 -66J H1 H H 0 19.688 9.265 20.932 -66J H2 H H 0 20.921 8.942 19.991 -66J H3 H H 0 20.080 10.268 19.771 -66J H4 H H 0 22.465 11.388 26.106 -66J H5 H H 0 22.896 12.732 25.383 -66J H6 H H 0 23.814 11.443 25.273 -66J H7 H H 0 24.487 12.267 18.472 -66J H8 H H 0 31.909 8.675 23.503 -66J H9 H H 0 30.800 7.590 23.806 -66J H10 H H 0 30.812 8.954 24.606 -66J H11 H H 0 26.826 10.061 21.743 -66J H12 H H 0 30.112 10.312 19.456 -66J H13 H H 0 26.645 11.358 17.935 -66J H14 H H 0 19.743 11.318 22.341 -66J H15 H H 0 20.373 12.233 21.209 -66J H16 H H 0 21.631 8.659 22.395 -66J H17 H H 0 21.964 9.036 25.568 -66J H18 H H 0 22.936 8.374 24.600 +66J C1 C1 C CR6 0 26.512 10.811 19.884 +66J C11 C2 C CR6 0 21.820 9.974 23.949 +66J C14 C3 C CH3 0 20.437 9.495 20.523 +66J C17 C4 C CH3 0 22.512 11.914 25.463 +66J C21 C5 C CR15 0 24.142 11.588 19.156 +66J C20 C6 C CR5 0 25.043 10.923 19.993 +66J C24 C7 C CSP 0 29.461 9.487 21.769 +66J C22 C8 C CR5 0 22.795 11.482 19.558 +66J C26 C9 C CH3 0 30.955 8.339 23.637 +66J C13 C10 C CT 0 21.305 10.365 21.464 +66J C2 C11 C CR16 0 27.277 10.201 20.881 +66J C4 C12 C CR16 0 29.235 10.659 19.621 +66J C6 C13 C CR16 0 27.212 11.325 18.796 +66J C7 C14 C CR5 0 22.570 10.722 20.714 +66J C8 C15 C CH2 0 20.503 11.617 21.923 +66J C3 C16 C CR6 0 28.655 10.114 20.760 +66J N5 N1 N N20 0 28.541 11.251 18.656 +66J S9 S1 S S3 0 21.373 12.565 23.179 +66J N10 N2 N NH0 0 21.920 11.399 24.216 +66J N12 N3 N NH1 0 21.600 9.562 22.664 +66J N15 N4 N NH2 1 22.022 9.040 24.915 +66J O16 O1 O O 0 20.367 13.347 23.830 +66J O18 O2 O O 0 22.490 13.236 22.589 +66J S19 S2 S S2 0 24.121 10.172 21.247 +66J CL23 CL1 CL CL 0 21.633 12.278 18.586 +66J C25 C17 C CSP 0 30.133 8.970 22.609 +66J H1 H1 H H 0 19.631 9.217 20.986 +66J H2 H2 H H 0 20.941 8.710 20.256 +66J H3 H3 H H 0 20.197 10.006 19.734 +66J H4 H4 H H 0 22.044 11.532 26.228 +66J H5 H5 H H 0 22.439 12.887 25.495 +66J H6 H6 H H 0 23.453 11.662 25.503 +66J H7 H7 H H 0 24.414 12.075 18.396 +66J H8 H8 H H 0 30.390 7.926 24.310 +66J H9 H9 H H 0 31.519 9.003 24.067 +66J H10 H10 H H 0 31.520 7.657 23.240 +66J H11 H11 H H 0 26.861 9.843 21.639 +66J H12 H12 H H 0 30.173 10.606 19.528 +66J H13 H13 H H 0 26.731 11.738 18.114 +66J H14 H14 H H 0 19.637 11.325 22.284 +66J H15 H15 H H 0 20.335 12.189 21.144 +66J H16 H16 H H 0 21.674 8.695 22.537 +66J H17 H17 H H 0 22.128 9.240 25.753 +66J H18 H18 H H 0 22.050 8.196 24.698 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +66J C1 C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(C[6a]N[6a]H){1|C<2>,1|H<1>,3|C<3>} +66J C11 C[6](N[6]C[6]H)(N[6]S[6]C)(NHH){1|C<3>,2|C<4>,2|O<1>} +66J C14 C(C[6]C[5a]C[6]N[6])(H)3 +66J C17 C(N[6]C[6]S[6])(H)3 +66J C21 C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]Cl)(H){1|C<4>,2|C<3>} +66J C20 C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|Cl<1>,1|C<3>,1|C<4>,1|N<2>,2|H<1>} +66J C24 C(C[6a]C[6a]2)(CC) +66J C22 C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(Cl){1|C<3>,1|N<3>,2|C<4>} +66J C26 C(CC)(H)3 +66J C13 C[6](C[5a]C[5a]S[5a])(C[6]S[6]HH)(N[6]C[6]H)(CH3){1|Cl<1>,2|C<3>,2|N<3>,2|O<1>} +66J C2 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|C<3>,1|N<2>,1|S<2>,2|H<1>} +66J C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +66J C6 C[6a](C[6a]C[5a]C[6a])(N[6a]C[6a])(H){1|S<2>,2|C<3>,2|H<1>} +66J C7 C[5a](C[6]C[6]N[6]C)(C[5a]C[5a]Cl)(S[5a]C[5a]){1|S<4>,2|C<3>,4|H<1>} +66J C8 C[6](C[6]C[5a]N[6]C)(S[6]N[6]OO)(H)2{1|C<4>,1|H<1>,1|S<2>,2|C<3>} +66J C3 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CC){2|C<3>} +66J N5 N[6a](C[6a]C[6a]H)2{1|C<2>,2|C<3>} +66J S9 S[6](C[6]C[6]HH)(N[6]C[6]C)(O)2{1|C<3>,1|C<4>,2|N<3>} +66J N10 N[6](S[6]C[6]OO)(C[6]N[6]N)(CH3){1|C<4>,3|H<1>} +66J N12 N[6](C[6]C[5a]C[6]C)(C[6]N[6]N)(H){1|C<3>,1|C<4>,1|S<2>,1|S<4>,2|H<1>} +66J N15 N(C[6]N[6]2)(H)2 +66J O16 O(S[6]C[6]N[6]O) +66J O18 O(S[6]C[6]N[6]O) +66J S19 S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6]){1|Cl<1>,1|H<1>,1|N<3>,2|C<3>,2|C<4>} +66J CL23 Cl(C[5a]C[5a]2) +66J C25 C(CC[6a])(CH3) +66J H1 H(CC[6]HH) +66J H2 H(CC[6]HH) +66J H3 H(CC[6]HH) +66J H4 H(CN[6]HH) +66J H5 H(CN[6]HH) +66J H6 H(CN[6]HH) +66J H7 H(C[5a]C[5a]2) +66J H8 H(CCHH) +66J H9 H(CCHH) +66J H10 H(CCHH) +66J H11 H(C[6a]C[6a]2) +66J H12 H(C[6a]C[6a]N[6a]) +66J H13 H(C[6a]C[6a]N[6a]) +66J H14 H(C[6]C[6]S[6]H) +66J H15 H(C[6]C[6]S[6]H) +66J H16 H(N[6]C[6]2) +66J H17 H(NC[6]H) +66J H18 H(NC[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -66J C6 N5 DOUBLE y 1.340 0.0198 1.340 0.0198 -66J C4 N5 SINGLE y 1.333 0.0100 1.333 0.0100 -66J C1 C6 SINGLE y 1.391 0.0100 1.391 0.0100 -66J C22 CL23 SINGLE n 1.714 0.0135 1.714 0.0135 -66J C21 C22 SINGLE y 1.399 0.0200 1.399 0.0200 -66J C21 C20 DOUBLE y 1.363 0.0200 1.363 0.0200 -66J C22 C7 DOUBLE y 1.346 0.0179 1.346 0.0179 -66J C4 C3 DOUBLE y 1.394 0.0100 1.394 0.0100 -66J C1 C20 SINGLE n 1.464 0.0100 1.464 0.0100 -66J C1 C2 DOUBLE y 1.392 0.0100 1.392 0.0100 -66J C20 S19 SINGLE y 1.695 0.0200 1.695 0.0200 -66J C14 C13 SINGLE n 1.543 0.0150 1.543 0.0150 -66J C7 S19 SINGLE y 1.695 0.0200 1.695 0.0200 -66J C13 C7 SINGLE n 1.501 0.0100 1.501 0.0100 -66J C2 C3 SINGLE y 1.394 0.0100 1.394 0.0100 -66J C24 C3 SINGLE n 1.439 0.0100 1.439 0.0100 -66J C13 C8 SINGLE n 1.549 0.0137 1.549 0.0137 -66J C13 N12 SINGLE n 1.462 0.0120 1.462 0.0120 -66J C24 C25 TRIPLE n 1.192 0.0100 1.192 0.0100 -66J C8 S9 SINGLE n 1.778 0.0200 1.778 0.0200 -66J S9 O18 DOUBLE n 1.431 0.0100 1.431 0.0100 -66J C11 N12 SINGLE n 1.370 0.0200 1.370 0.0200 -66J C26 C25 SINGLE n 1.461 0.0100 1.461 0.0100 -66J S9 N10 SINGLE n 1.651 0.0200 1.651 0.0200 -66J S9 O16 DOUBLE n 1.431 0.0100 1.431 0.0100 -66J C11 N10 SINGLE n 1.392 0.0200 1.392 0.0200 -66J C11 N15 DOUBLE n 1.401 0.0200 1.401 0.0200 -66J C17 N10 SINGLE n 1.462 0.0100 1.462 0.0100 -66J C14 H1 SINGLE n 1.089 0.0100 0.971 0.0163 -66J C14 H2 SINGLE n 1.089 0.0100 0.971 0.0163 -66J C14 H3 SINGLE n 1.089 0.0100 0.971 0.0163 -66J C17 H4 SINGLE n 1.089 0.0100 0.972 0.0184 -66J C17 H5 SINGLE n 1.089 0.0100 0.972 0.0184 -66J C17 H6 SINGLE n 1.089 0.0100 0.972 0.0184 -66J C21 H7 SINGLE n 1.082 0.0130 0.942 0.0154 -66J C26 H8 SINGLE n 1.089 0.0100 0.971 0.0200 -66J C26 H9 SINGLE n 1.089 0.0100 0.971 0.0200 -66J C26 H10 SINGLE n 1.089 0.0100 0.971 0.0200 -66J C2 H11 SINGLE n 1.082 0.0130 0.932 0.0100 -66J C4 H12 SINGLE n 1.082 0.0130 0.943 0.0200 -66J C6 H13 SINGLE n 1.082 0.0130 0.945 0.0181 -66J C8 H14 SINGLE n 1.089 0.0100 0.980 0.0154 -66J C8 H15 SINGLE n 1.089 0.0100 0.980 0.0154 -66J N12 H16 SINGLE n 1.016 0.0100 0.882 0.0200 -66J N15 H17 SINGLE n 1.016 0.0100 0.879 0.0200 -66J N15 H18 SINGLE n 1.016 0.0100 0.879 0.0200 +66J C6 N5 DOUBLE y 1.337 0.0124 1.337 0.0124 +66J C4 N5 SINGLE y 1.332 0.0176 1.332 0.0176 +66J C1 C6 SINGLE y 1.389 0.0100 1.389 0.0100 +66J C22 CL23 SINGLE n 1.710 0.0124 1.710 0.0124 +66J C21 C22 SINGLE y 1.380 0.0200 1.380 0.0200 +66J C21 C20 DOUBLE y 1.379 0.0200 1.379 0.0200 +66J C22 C7 DOUBLE y 1.369 0.0200 1.369 0.0200 +66J C4 C3 DOUBLE y 1.393 0.0147 1.393 0.0147 +66J C1 C20 SINGLE n 1.468 0.0100 1.468 0.0100 +66J C1 C2 DOUBLE y 1.392 0.0104 1.392 0.0104 +66J C20 S19 SINGLE y 1.731 0.0100 1.731 0.0100 +66J C14 C13 SINGLE n 1.541 0.0100 1.541 0.0100 +66J C7 S19 SINGLE y 1.733 0.0100 1.733 0.0100 +66J C13 C7 SINGLE n 1.504 0.0109 1.504 0.0109 +66J C2 C3 SINGLE y 1.386 0.0100 1.386 0.0100 +66J C24 C3 SINGLE n 1.436 0.0100 1.436 0.0100 +66J C13 C8 SINGLE n 1.550 0.0124 1.550 0.0124 +66J C13 N12 SINGLE n 1.463 0.0127 1.463 0.0127 +66J C24 C25 TRIPLE n 1.193 0.0100 1.193 0.0100 +66J C8 S9 SINGLE n 1.794 0.0200 1.794 0.0200 +66J S9 O18 DOUBLE n 1.430 0.0100 1.430 0.0100 +66J C11 N12 SINGLE n 1.336 0.0200 1.336 0.0200 +66J C26 C25 SINGLE n 1.460 0.0100 1.460 0.0100 +66J S9 N10 SINGLE n 1.639 0.0132 1.639 0.0132 +66J S9 O16 DOUBLE n 1.430 0.0100 1.430 0.0100 +66J C11 N10 SINGLE n 1.398 0.0200 1.398 0.0200 +66J C11 N15 DOUBLE n 1.330 0.0197 1.330 0.0197 +66J C17 N10 SINGLE n 1.463 0.0127 1.463 0.0127 +66J C14 H1 SINGLE n 1.092 0.0100 0.970 0.0148 +66J C14 H2 SINGLE n 1.092 0.0100 0.970 0.0148 +66J C14 H3 SINGLE n 1.092 0.0100 0.970 0.0148 +66J C17 H4 SINGLE n 1.092 0.0100 0.975 0.0200 +66J C17 H5 SINGLE n 1.092 0.0100 0.975 0.0200 +66J C17 H6 SINGLE n 1.092 0.0100 0.975 0.0200 +66J C21 H7 SINGLE n 1.085 0.0150 0.943 0.0157 +66J C26 H8 SINGLE n 1.092 0.0100 0.971 0.0200 +66J C26 H9 SINGLE n 1.092 0.0100 0.971 0.0200 +66J C26 H10 SINGLE n 1.092 0.0100 0.971 0.0200 +66J C2 H11 SINGLE n 1.085 0.0150 0.937 0.0100 +66J C4 H12 SINGLE n 1.085 0.0150 0.944 0.0200 +66J C6 H13 SINGLE n 1.085 0.0150 0.931 0.0100 +66J C8 H14 SINGLE n 1.092 0.0100 0.981 0.0162 +66J C8 H15 SINGLE n 1.092 0.0100 0.981 0.0162 +66J N12 H16 SINGLE n 1.013 0.0120 0.876 0.0200 +66J N15 H17 SINGLE n 1.013 0.0120 0.871 0.0200 +66J N15 H18 SINGLE n 1.013 0.0120 0.871 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -128,85 +178,86 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -66J C6 C1 C20 120.830 1.50 -66J C6 C1 C2 117.894 1.50 -66J C20 C1 C2 121.276 1.61 -66J N12 C11 N10 119.051 2.84 -66J N12 C11 N15 120.475 1.58 -66J N10 C11 N15 120.475 1.58 -66J C13 C14 H1 109.465 1.50 -66J C13 C14 H2 109.465 1.50 -66J C13 C14 H3 109.465 1.50 -66J H1 C14 H2 109.362 1.50 -66J H1 C14 H3 109.362 1.50 -66J H2 C14 H3 109.362 1.50 -66J N10 C17 H4 109.584 1.50 -66J N10 C17 H5 109.584 1.50 -66J N10 C17 H6 109.584 1.50 -66J H4 C17 H5 109.471 1.50 -66J H4 C17 H6 109.471 1.50 -66J H5 C17 H6 109.471 1.50 -66J C22 C21 C20 107.474 1.50 -66J C22 C21 H7 125.879 1.50 -66J C20 C21 H7 126.647 1.50 -66J C21 C20 C1 131.107 2.36 -66J C21 C20 S19 108.301 3.00 -66J C1 C20 S19 120.592 3.00 -66J C3 C24 C25 177.148 2.11 -66J CL23 C22 C21 125.924 1.88 -66J CL23 C22 C7 126.452 2.18 -66J C21 C22 C7 107.624 1.50 -66J C25 C26 H8 110.050 1.66 -66J C25 C26 H9 110.050 1.66 -66J C25 C26 H10 110.050 1.66 -66J H8 C26 H9 109.163 2.69 -66J H8 C26 H10 109.163 2.69 -66J H9 C26 H10 109.163 2.69 -66J C14 C13 C7 109.741 2.78 -66J C14 C13 C8 108.745 1.79 -66J C14 C13 N12 110.271 2.01 -66J C7 C13 C8 111.427 1.75 -66J C7 C13 N12 110.808 1.86 -66J C8 C13 N12 110.160 1.50 -66J C1 C2 C3 120.068 1.50 -66J C1 C2 H11 119.882 1.50 -66J C3 C2 H11 120.050 1.50 -66J N5 C4 C3 124.024 1.50 -66J N5 C4 H12 118.057 1.50 -66J C3 C4 H12 117.919 1.50 -66J N5 C6 C1 122.784 1.50 -66J N5 C6 H13 118.527 1.50 -66J C1 C6 H13 118.689 1.50 -66J C22 C7 S19 108.301 3.00 -66J C22 C7 C13 130.416 3.00 -66J S19 C7 C13 121.284 3.00 -66J C13 C8 S9 110.645 3.00 -66J C13 C8 H14 108.755 1.50 -66J C13 C8 H15 108.755 1.50 -66J S9 C8 H14 108.744 1.50 -66J S9 C8 H15 108.744 1.50 -66J H14 C8 H15 108.651 1.76 -66J C4 C3 C2 117.762 1.50 -66J C4 C3 C24 121.173 1.50 -66J C2 C3 C24 121.065 1.50 -66J C6 N5 C4 117.468 1.50 -66J C8 S9 O18 106.475 2.84 -66J C8 S9 N10 100.093 1.50 -66J C8 S9 O16 106.475 2.84 -66J O18 S9 N10 108.792 1.58 -66J O18 S9 O16 118.814 1.50 -66J N10 S9 O16 108.792 1.58 -66J S9 N10 C11 119.235 2.11 -66J S9 N10 C17 118.560 2.04 -66J C11 N10 C17 122.205 1.74 -66J C13 N12 C11 122.646 2.69 -66J C13 N12 H16 118.395 2.75 -66J C11 N12 H16 118.959 1.50 -66J C11 N15 H17 119.948 1.50 -66J C11 N15 H18 119.948 1.50 -66J H17 N15 H18 120.105 1.81 -66J C20 S19 C7 108.301 3.00 -66J C24 C25 C26 180.000 3.00 +66J C6 C1 C20 121.595 3.00 +66J C6 C1 C2 117.524 1.50 +66J C20 C1 C2 120.881 1.50 +66J N12 C11 N10 118.506 3.00 +66J N12 C11 N15 121.595 1.50 +66J N10 C11 N15 119.898 3.00 +66J C13 C14 H1 109.463 1.50 +66J C13 C14 H2 109.463 1.50 +66J C13 C14 H3 109.463 1.50 +66J H1 C14 H2 109.479 1.50 +66J H1 C14 H3 109.479 1.50 +66J H2 C14 H3 109.479 1.50 +66J N10 C17 H4 109.523 1.51 +66J N10 C17 H5 109.523 1.51 +66J N10 C17 H6 109.523 1.51 +66J H4 C17 H5 109.495 2.00 +66J H4 C17 H6 109.495 2.00 +66J H5 C17 H6 109.495 2.00 +66J C22 C21 C20 109.928 3.00 +66J C22 C21 H7 125.944 1.98 +66J C20 C21 H7 124.128 1.50 +66J C21 C20 C1 128.647 1.50 +66J C21 C20 S19 110.298 1.50 +66J C1 C20 S19 121.054 2.16 +66J C3 C24 C25 180.000 3.00 +66J CL23 C22 C21 123.442 3.00 +66J CL23 C22 C7 127.689 3.00 +66J C21 C22 C7 108.869 3.00 +66J C25 C26 H8 110.131 2.00 +66J C25 C26 H9 110.131 2.00 +66J C25 C26 H10 110.131 2.00 +66J H8 C26 H9 108.952 3.00 +66J H8 C26 H10 108.952 3.00 +66J H9 C26 H10 108.952 3.00 +66J C14 C13 C7 109.958 3.00 +66J C14 C13 C8 109.447 3.00 +66J C14 C13 N12 109.840 3.00 +66J C7 C13 C8 111.368 3.00 +66J C7 C13 N12 110.966 3.00 +66J C8 C13 N12 110.123 2.57 +66J C1 C2 C3 120.609 1.50 +66J C1 C2 H11 119.599 1.50 +66J C3 C2 H11 119.792 1.50 +66J N5 C4 C3 123.735 1.50 +66J N5 C4 H12 118.087 1.50 +66J C3 C4 H12 118.178 1.50 +66J N5 C6 C1 123.122 3.00 +66J N5 C6 H13 118.259 1.50 +66J C1 C6 H13 118.619 1.70 +66J C22 C7 S19 110.134 2.01 +66J C22 C7 C13 128.493 3.00 +66J S19 C7 C13 121.373 2.03 +66J C13 C8 S9 110.445 3.00 +66J C13 C8 H14 108.780 1.50 +66J C13 C8 H15 108.780 1.50 +66J S9 C8 H14 109.659 1.50 +66J S9 C8 H15 109.659 1.50 +66J H14 C8 H15 108.890 2.02 +66J C4 C3 C2 117.650 1.50 +66J C4 C3 C24 120.763 1.67 +66J C2 C3 C24 121.587 1.67 +66J C6 N5 C4 117.360 2.04 +66J C8 S9 O18 107.064 3.00 +66J C8 S9 N10 99.976 1.50 +66J C8 S9 O16 107.064 3.00 +66J O18 S9 N10 108.544 2.08 +66J O18 S9 O16 118.875 1.50 +66J N10 S9 O16 108.544 2.08 +66J S9 N10 C11 119.024 3.00 +66J S9 N10 C17 121.282 3.00 +66J C11 N10 C17 119.694 3.00 +66J C13 N12 C11 123.219 3.00 +66J C13 N12 H16 118.551 3.00 +66J C11 N12 H16 118.231 3.00 +66J C11 N15 H17 119.833 3.00 +66J C11 N15 H18 119.833 3.00 +66J H17 N15 H18 120.335 3.00 +66J C20 S19 C7 100.771 1.50 +66J C24 C25 C26 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -217,31 +268,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -66J const_33 C6 C1 C2 C3 0.000 10.0 2 -66J const_sp2_sp2_3 C20 C1 C6 N5 180.000 5.0 2 -66J sp2_sp2_5 C6 C1 C20 C21 180.000 5.0 2 -66J const_14 C1 C2 C3 C24 180.000 10.0 2 -66J const_11 C24 C3 C4 N5 180.000 10.0 2 -66J const_sp2_sp2_7 C3 C4 N5 C6 0.000 5.0 2 -66J const_sp2_sp2_5 C1 C6 N5 C4 0.000 5.0 2 -66J const_25 C22 C7 S19 C20 0.000 10.0 2 -66J sp3_sp3_11 C13 C8 S9 O18 60.000 10.0 3 -66J sp2_sp3_12 C17 N10 S9 O18 60.000 10.0 6 -66J sp2_sp2_12 N15 C11 N10 C17 0.000 5.0 2 -66J sp2_sp2_3 N15 C11 N12 C13 180.000 5.0 2 -66J sp2_sp2_13 N12 C11 N15 H17 180.000 5.0 2 -66J sp3_sp3_19 C7 C13 C14 H1 180.000 10.0 3 -66J sp2_sp3_19 S9 N10 C17 H4 150.000 10.0 6 -66J const_31 C1 C20 C21 C22 180.000 10.0 2 -66J const_18 C20 C21 C22 CL23 180.000 10.0 2 -66J const_27 C21 C20 S19 C7 0.000 10.0 2 -66J other_tor_1 C25 C24 C3 C4 90.000 10.0 1 -66J other_tor_3 C3 C24 C25 C26 180.000 10.0 1 -66J const_23 CL23 C22 C7 S19 180.000 10.0 2 -66J sp3_sp3_28 C24 C25 C26 H8 180.000 10.0 3 -66J sp2_sp3_13 C22 C7 C13 C14 150.000 10.0 6 -66J sp3_sp3_4 C14 C13 C8 S9 -60.000 10.0 3 -66J sp2_sp3_2 C11 N12 C13 C14 120.000 10.0 6 +66J const_0 C6 C1 C2 C3 0.000 0.0 1 +66J const_1 C20 C1 C6 N5 180.000 0.0 1 +66J sp2_sp2_1 C6 C1 C20 C21 180.000 5.0 2 +66J const_2 C1 C2 C3 C24 180.000 0.0 1 +66J const_3 C24 C3 C4 N5 180.000 0.0 1 +66J const_4 C3 C4 N5 C6 0.000 0.0 1 +66J const_5 C1 C6 N5 C4 0.000 0.0 1 +66J const_6 C22 C7 S19 C20 0.000 0.0 1 +66J sp3_sp3_1 C13 C8 S9 O18 60.000 10.0 3 +66J sp2_sp3_1 C17 N10 S9 O18 60.000 20.0 6 +66J sp2_sp2_2 N15 C11 N10 C17 0.000 5.0 1 +66J sp2_sp2_3 N15 C11 N12 C13 180.000 5.0 1 +66J sp2_sp2_4 N12 C11 N15 H17 180.000 5.0 2 +66J sp3_sp3_2 C7 C13 C14 H1 180.000 10.0 3 +66J sp2_sp3_2 S9 N10 C17 H4 150.000 20.0 6 +66J const_7 C1 C20 C21 C22 180.000 0.0 1 +66J const_8 C20 C21 C22 CL23 180.000 0.0 1 +66J const_9 C21 C20 S19 C7 0.000 0.0 1 +66J const_10 CL23 C22 C7 S19 180.000 0.0 1 +66J sp2_sp3_3 C22 C7 C13 C14 150.000 20.0 6 +66J sp3_sp3_3 C14 C13 C8 S9 -60.000 10.0 3 +66J sp2_sp3_4 C11 N12 C13 C14 120.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -250,68 +299,94 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -66J chir_1 C13 N12 C7 C8 positive -66J chir_2 S9 O18 O16 N10 both +66J chir_1 C13 N12 C7 C8 positive +66J chir_2 S9 O18 O16 N10 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -66J plan-1 C1 0.020 -66J plan-1 C2 0.020 -66J plan-1 C20 0.020 -66J plan-1 C24 0.020 -66J plan-1 C3 0.020 -66J plan-1 C4 0.020 -66J plan-1 C6 0.020 -66J plan-1 H11 0.020 -66J plan-1 H12 0.020 -66J plan-1 H13 0.020 -66J plan-1 N5 0.020 -66J plan-2 C1 0.020 -66J plan-2 C13 0.020 -66J plan-2 C20 0.020 -66J plan-2 C21 0.020 -66J plan-2 C22 0.020 -66J plan-2 C7 0.020 -66J plan-2 CL23 0.020 -66J plan-2 H7 0.020 -66J plan-2 S19 0.020 -66J plan-3 C11 0.020 -66J plan-3 N10 0.020 -66J plan-3 N12 0.020 -66J plan-3 N15 0.020 -66J plan-4 C11 0.020 -66J plan-4 C17 0.020 -66J plan-4 N10 0.020 -66J plan-4 S9 0.020 -66J plan-5 C11 0.020 -66J plan-5 C13 0.020 -66J plan-5 H16 0.020 -66J plan-5 N12 0.020 -66J plan-6 C11 0.020 -66J plan-6 H17 0.020 -66J plan-6 H18 0.020 -66J plan-6 N15 0.020 +66J plan-1 C1 0.020 +66J plan-1 C2 0.020 +66J plan-1 C20 0.020 +66J plan-1 C24 0.020 +66J plan-1 C3 0.020 +66J plan-1 C4 0.020 +66J plan-1 C6 0.020 +66J plan-1 H11 0.020 +66J plan-1 H12 0.020 +66J plan-1 H13 0.020 +66J plan-1 N5 0.020 +66J plan-2 C1 0.020 +66J plan-2 C13 0.020 +66J plan-2 C20 0.020 +66J plan-2 C21 0.020 +66J plan-2 C22 0.020 +66J plan-2 C7 0.020 +66J plan-2 CL23 0.020 +66J plan-2 H7 0.020 +66J plan-2 S19 0.020 +66J plan-3 C11 0.020 +66J plan-3 N10 0.020 +66J plan-3 N12 0.020 +66J plan-3 N15 0.020 +66J plan-4 C11 0.020 +66J plan-4 C17 0.020 +66J plan-4 N10 0.020 +66J plan-4 S9 0.020 +66J plan-5 C11 0.020 +66J plan-5 C13 0.020 +66J plan-5 H16 0.020 +66J plan-5 N12 0.020 +66J plan-6 C11 0.020 +66J plan-6 H17 0.020 +66J plan-6 H18 0.020 +66J plan-6 N15 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +66J ring-1 C1 YES +66J ring-1 C2 YES +66J ring-1 C4 YES +66J ring-1 C6 YES +66J ring-1 C3 YES +66J ring-1 N5 YES +66J ring-2 C21 YES +66J ring-2 C20 YES +66J ring-2 C22 YES +66J ring-2 C7 YES +66J ring-2 S19 YES +66J ring-3 C11 NO +66J ring-3 C13 NO +66J ring-3 C8 NO +66J ring-3 S9 NO +66J ring-3 N10 NO +66J ring-3 N12 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -66J SMILES ACDLabs 12.01 c3(c2cc(c(C1(C)CS(N(\C(=N)N1)C)(=O)=O)s2)Cl)cc(C#CC)cnc3 -66J InChI InChI 1.03 InChI=1S/C17H17ClN4O2S2/c1-4-5-11-6-12(9-20-8-11)14-7-13(18)15(25-14)17(2)10-26(23,24)22(3)16(19)21-17/h6-9H,10H2,1-3H3,(H2,19,21)/t17-/m0/s1 -66J InChIKey InChI 1.03 VKVMIZCLMUKTTA-KRWDZBQOSA-N -66J SMILES_CANONICAL CACTVS 3.385 CC#Cc1cncc(c1)c2sc(c(Cl)c2)[C@]3(C)C[S](=O)(=O)N(C)C(=N)N3 -66J SMILES CACTVS 3.385 CC#Cc1cncc(c1)c2sc(c(Cl)c2)[C]3(C)C[S](=O)(=O)N(C)C(=N)N3 -66J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "[H]/N=C/1\N[C@](CS(=O)(=O)N1C)(C)c2c(cc(s2)c3cc(cnc3)C#CC)Cl" -66J SMILES "OpenEye OEToolkits" 2.0.4 CC#Cc1cc(cnc1)c2cc(c(s2)C3(CS(=O)(=O)N(C(=N)N3)C)C)Cl +66J SMILES ACDLabs 12.01 "c3(c2cc(c(C1(C)CS(N(\C(=N)N1)C)(=O)=O)s2)Cl)cc(C#CC)cnc3" +66J InChI InChI 1.03 "InChI=1S/C17H17ClN4O2S2/c1-4-5-11-6-12(9-20-8-11)14-7-13(18)15(25-14)17(2)10-26(23,24)22(3)16(19)21-17/h6-9H,10H2,1-3H3,(H2,19,21)/t17-/m0/s1" +66J InChIKey InChI 1.03 VKVMIZCLMUKTTA-KRWDZBQOSA-N +66J SMILES_CANONICAL CACTVS 3.385 "CC#Cc1cncc(c1)c2sc(c(Cl)c2)[C@]3(C)C[S](=O)(=O)N(C)C(=N)N3" +66J SMILES CACTVS 3.385 "CC#Cc1cncc(c1)c2sc(c(Cl)c2)[C]3(C)C[S](=O)(=O)N(C)C(=N)N3" +66J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "[H]/N=C/1\N[C@](CS(=O)(=O)N1C)(C)c2c(cc(s2)c3cc(cnc3)C#CC)Cl" +66J SMILES "OpenEye OEToolkits" 2.0.4 "CC#Cc1cc(cnc1)c2cc(c(s2)C3(CS(=O)(=O)N(C(=N)N3)C)C)Cl" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -66J acedrg 243 "dictionary generator" -66J acedrg_database 11 "data source" -66J rdkit 2017.03.2 "Chemoinformatics tool" -66J refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +66J acedrg 326 "dictionary generator" +66J acedrg_database 12 "data source" +66J rdkit 2023.03.3 "Chemoinformatics tool" +66J servalcat 0.4.120 'optimization tool' diff --git a/6/67G.cif b/6/67G.cif index a4abf8280..9423d5e82 100644 --- a/6/67G.cif +++ b/6/67G.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,108 +7,153 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -67G 67G (1S,2S)-2-[7-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-5-oxo-2-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile NON-POLYMER 38 30 . -# +67G 67G "(1S,2S)-2-[7-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-5-oxo-2-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile" NON-POLYMER 38 30 . + data_comp_67G -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -67G C4 C CR56 0 16.852 -13.278 -26.171 -67G C6 C CR6 0 14.642 -12.889 -27.112 -67G C11 C CT 0 19.019 -10.102 -26.841 -67G C8 C CR5 0 16.628 -11.169 -27.205 -67G C9 C CR5 0 17.937 -11.130 -26.756 -67G N3 N NRD6 0 16.481 -14.517 -25.743 -67G C1 C CR16 0 14.289 -14.182 -26.653 -67G C2 C CR6 0 15.247 -14.958 -25.975 -67G N5 N NR5 0 15.974 -12.417 -26.862 -67G O7 O O 0 13.849 -12.163 -27.706 -67G S10 S S2 0 18.331 -12.556 -25.985 -67G F12 F F 0 19.676 -10.157 -27.993 -67G F13 F F 0 18.554 -8.864 -26.733 -67G F14 F F 0 19.934 -10.232 -25.886 -67G C15 C CH1 0 15.960 -10.074 -27.922 -67G C16 C CH2 0 16.625 -9.444 -29.104 -67G C17 C CH1 0 15.423 -10.302 -29.301 -67G C18 C CSP 0 14.176 -9.670 -29.680 -67G N19 N NSP 0 13.211 -9.113 -29.963 -67G C20 C CH2 0 14.886 -16.336 -25.477 -67G N21 N NR5 0 14.177 -16.298 -24.197 -67G C22 C CR5 0 12.883 -16.543 -23.916 -67G C23 C CR15 0 12.727 -16.362 -22.551 -67G C24 C CR5 0 13.984 -16.001 -22.059 -67G N25 N NRD5 0 14.861 -15.963 -23.060 -67G C26 C CT 0 14.401 -15.688 -20.669 -67G F27 F F 0 13.389 -15.267 -19.920 -67G F28 F F 0 14.915 -16.741 -20.045 -67G F29 F F 0 15.325 -14.735 -20.616 -67G CL3 CL CL 0 11.730 -16.987 -25.088 -67G H2 H H 0 13.419 -14.510 -26.807 -67G H3 H H 0 15.444 -9.465 -27.352 -67G H4 H H 0 16.512 -8.480 -29.232 -67G H5 H H 0 17.480 -9.813 -29.402 -67G H6 H H 0 15.568 -11.174 -29.693 -67G H7 H H 0 15.706 -16.862 -25.366 -67G H8 H H 0 14.324 -16.780 -26.144 -67G H9 H H 0 11.927 -16.465 -22.064 +67G C4 C1 C CR56 0 16.644 -13.334 -26.164 +67G C6 C2 C CR6 0 14.578 -12.747 -27.132 +67G C11 C3 C CT 0 18.802 -10.043 -25.807 +67G C8 C4 C CR5 0 16.587 -11.093 -26.934 +67G C9 C5 C CR5 0 17.790 -11.082 -26.200 +67G N3 N1 N N20 0 16.247 -14.581 -25.880 +67G C1 C6 C CR16 0 14.159 -14.076 -26.837 +67G C2 C7 C CR6 0 15.026 -14.946 -26.225 +67G N5 N2 N NH0 0 15.864 -12.331 -26.766 +67G O7 O1 O O 0 13.818 -11.944 -27.675 +67G S10 S1 S S2 0 18.177 -12.716 -25.769 +67G F12 F1 F F 0 19.659 -9.790 -26.779 +67G F13 F2 F F 0 18.244 -8.890 -25.487 +67G F14 F3 F F 0 19.522 -10.405 -24.760 +67G C15 C8 C CH1 0 16.102 -9.925 -27.735 +67G C16 C9 C CH2 0 16.967 -9.131 -28.671 +67G C17 C10 C CH1 0 15.936 -10.050 -29.224 +67G C18 C11 C CSP 0 14.760 -9.495 -29.850 +67G N19 N3 N NSP 0 13.834 -9.059 -30.342 +67G C20 C12 C CH2 0 14.596 -16.361 -25.900 +67G N21 N4 N NH0 0 13.965 -16.429 -24.591 +67G C22 C13 C CR5 0 12.663 -16.529 -24.269 +67G C23 C14 C CR15 0 12.594 -16.543 -22.873 +67G C24 C15 C CR5 0 13.915 -16.439 -22.419 +67G N25 N5 N N20 0 14.741 -16.366 -23.463 +67G C26 C16 C CT 0 14.439 -16.404 -21.035 +67G F27 F4 F F 0 13.555 -16.829 -20.142 +67G F28 F5 F F 0 15.517 -17.160 -20.875 +67G F29 F6 F F 0 14.788 -15.182 -20.652 +67G CL3 CL1 CL CL 0 11.409 -16.624 -25.427 +67G H2 H2 H H 0 13.290 -14.351 -27.072 +67G H3 H3 H H 0 15.386 -9.404 -27.310 +67G H4 H4 H H 0 16.801 -8.169 -28.739 +67G H5 H5 H H 0 17.905 -9.396 -28.760 +67G H6 H6 H H 0 16.290 -10.876 -29.642 +67G H7 H7 H H 0 15.381 -16.946 -25.903 +67G H8 H8 H H 0 13.970 -16.682 -26.581 +67G H9 H9 H H 0 11.813 -16.610 -22.348 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +67G C4 C[5,6a](N[5,6a]C[6a]C[5])(N[6a]C[6a])(S[5]C[5]){1|C<3>,1|O<1>,3|C<4>} +67G C6 C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(O){1|C<3>,1|N<2>,1|S<2>,2|C<4>} +67G C11 C(C[5]C[5]S[5])(F)3 +67G C8 C[5](N[5,6a]C[5,6a]C[6a])(C[3]C[3]2H)(C[5]S[5]C){1|C<2>,1|C<3>,1|N<2>,1|O<1>,3|H<1>} +67G C9 C[5](C[5]N[5,6a]C[3])(S[5]C[5,6a])(CF3){1|C<3>,1|H<1>,1|N<2>,2|C<4>} +67G N3 N[6a](C[5,6a]N[5,6a]S[5])(C[6a]C[6a]C){1|H<1>,3|C<3>} +67G C1 C[6a](C[6a]N[5,6a]O)(C[6a]N[6a]C)(H){2|C<3>} +67G C2 C[6a](N[6a]C[5,6a])(C[6a]C[6a]H)(CN[5a]HH){1|N<3>,1|O<1>,1|S<2>} +67G N5 N[5,6a](C[5,6a]N[6a]S[5])(C[5]C[3]C[5])(C[6a]C[6a]O){1|C<3>,2|H<1>,3|C<4>} +67G O7 O(C[6a]N[5,6a]C[6a]) +67G S10 S[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]C){1|C<4>,2|C<3>} +67G F12 F(CC[5]FF) +67G F13 F(CC[5]FF) +67G F14 F(CC[5]FF) +67G C15 C[3](C[5]N[5,6a]C[5])(C[3]C[3]CH)(C[3]C[3]HH)(H){1|C<4>,1|S<2>,2|C<3>} +67G C16 C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(H)2{1|C<3>,1|N<3>} +67G C17 C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CN)(H){1|C<3>,1|N<3>} +67G C18 C(C[3]C[3]2H)(N) +67G N19 N(CC[3]) +67G C20 C(C[6a]C[6a]N[6a])(N[5a]C[5a]N[5a])(H)2 +67G N21 N[5a](C[5a]C[5a]Cl)(N[5a]C[5a])(CC[6a]HH){1|C<4>,1|H<1>} +67G C22 C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(Cl){1|C<4>} +67G C23 C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(H){1|C<4>} +67G C24 C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|Cl<1>,1|C<4>} +67G N25 N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|Cl<1>,1|H<1>} +67G C26 C(C[5a]C[5a]N[5a])(F)3 +67G F27 F(CC[5a]FF) +67G F28 F(CC[5a]FF) +67G F29 F(CC[5a]FF) +67G CL3 Cl(C[5a]C[5a]N[5a]) +67G H2 H(C[6a]C[6a]2) +67G H3 H(C[3]C[3]2C[5]) +67G H4 H(C[3]C[3]2H) +67G H5 H(C[3]C[3]2H) +67G H6 H(C[3]C[3]2C) +67G H7 H(CC[6a]N[5a]H) +67G H8 H(CC[6a]N[5a]H) +67G H9 H(C[5a]C[5a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -67G C11 F12 SINGLE n 1.327 0.0171 1.327 0.0171 -67G C16 C17 SINGLE n 1.495 0.0116 1.495 0.0116 -67G C15 C16 SINGLE n 1.491 0.0126 1.491 0.0126 -67G C17 C18 SINGLE n 1.448 0.0100 1.448 0.0100 -67G C15 C17 SINGLE n 1.488 0.0200 1.488 0.0200 -67G C11 F14 SINGLE n 1.327 0.0171 1.327 0.0171 -67G C6 O7 DOUBLE n 1.229 0.0100 1.229 0.0100 -67G C11 C9 SINGLE n 1.491 0.0100 1.491 0.0100 -67G C11 F13 SINGLE n 1.327 0.0171 1.327 0.0171 -67G C18 N19 TRIPLE n 1.149 0.0200 1.149 0.0200 -67G C8 C15 SINGLE n 1.465 0.0100 1.465 0.0100 -67G C8 C9 DOUBLE y 1.362 0.0156 1.362 0.0156 -67G C8 N5 SINGLE y 1.392 0.0185 1.392 0.0185 -67G C6 N5 SINGLE y 1.427 0.0100 1.427 0.0100 -67G C6 C1 SINGLE y 1.416 0.0200 1.416 0.0200 -67G C9 S10 SINGLE y 1.695 0.0200 1.695 0.0200 -67G C4 N5 SINGLE y 1.379 0.0182 1.379 0.0182 -67G C1 C2 DOUBLE y 1.407 0.0141 1.407 0.0141 -67G C4 S10 SINGLE y 1.695 0.0200 1.695 0.0200 -67G C4 N3 DOUBLE y 1.338 0.0200 1.338 0.0200 -67G C22 CL3 SINGLE n 1.703 0.0100 1.703 0.0100 -67G N3 C2 SINGLE y 1.324 0.0146 1.324 0.0146 -67G C2 C20 SINGLE n 1.509 0.0100 1.509 0.0100 -67G C20 N21 SINGLE n 1.463 0.0100 1.463 0.0100 -67G N21 C22 SINGLE y 1.343 0.0100 1.343 0.0100 -67G C22 C23 DOUBLE y 1.396 0.0200 1.396 0.0200 -67G N21 N25 SINGLE y 1.365 0.0100 1.365 0.0100 -67G C23 C24 SINGLE y 1.402 0.0118 1.402 0.0118 -67G C24 N25 DOUBLE y 1.330 0.0100 1.330 0.0100 -67G C24 C26 SINGLE n 1.484 0.0100 1.484 0.0100 -67G C26 F27 SINGLE n 1.328 0.0174 1.328 0.0174 -67G C26 F29 SINGLE n 1.328 0.0174 1.328 0.0174 -67G C26 F28 SINGLE n 1.328 0.0174 1.328 0.0174 -67G C1 H2 SINGLE n 1.082 0.0130 0.943 0.0168 -67G C15 H3 SINGLE n 1.089 0.0100 0.981 0.0200 -67G C16 H4 SINGLE n 1.089 0.0100 0.979 0.0179 -67G C16 H5 SINGLE n 1.089 0.0100 0.979 0.0179 -67G C17 H6 SINGLE n 1.089 0.0100 0.967 0.0161 -67G C20 H7 SINGLE n 1.089 0.0100 0.980 0.0108 -67G C20 H8 SINGLE n 1.089 0.0100 0.980 0.0108 -67G C23 H9 SINGLE n 1.082 0.0130 0.942 0.0153 +67G C11 F12 SINGLE n 1.321 0.0125 1.321 0.0125 +67G C16 C17 SINGLE n 1.490 0.0174 1.490 0.0174 +67G C15 C16 SINGLE n 1.492 0.0178 1.492 0.0178 +67G C17 C18 SINGLE n 1.442 0.0100 1.442 0.0100 +67G C15 C17 SINGLE n 1.501 0.0100 1.501 0.0100 +67G C11 F14 SINGLE n 1.321 0.0125 1.321 0.0125 +67G C6 O7 DOUBLE n 1.233 0.0188 1.233 0.0188 +67G C11 C9 SINGLE n 1.496 0.0107 1.496 0.0107 +67G C11 F13 SINGLE n 1.321 0.0125 1.321 0.0125 +67G C18 N19 TRIPLE n 1.136 0.0200 1.136 0.0200 +67G C8 C15 SINGLE n 1.488 0.0100 1.488 0.0100 +67G C8 C9 DOUBLE n 1.373 0.0200 1.373 0.0200 +67G C8 N5 SINGLE n 1.427 0.0100 1.427 0.0100 +67G C6 N5 SINGLE y 1.381 0.0150 1.381 0.0150 +67G C6 C1 SINGLE y 1.428 0.0160 1.428 0.0160 +67G C9 S10 SINGLE n 1.751 0.0180 1.751 0.0180 +67G C4 N5 SINGLE y 1.379 0.0200 1.379 0.0200 +67G C1 C2 DOUBLE y 1.385 0.0200 1.385 0.0200 +67G C4 S10 SINGLE n 1.724 0.0200 1.724 0.0200 +67G C4 N3 DOUBLE y 1.334 0.0200 1.334 0.0200 +67G C22 CL3 SINGLE n 1.709 0.0100 1.709 0.0100 +67G N3 C2 SINGLE y 1.326 0.0150 1.326 0.0150 +67G C2 C20 SINGLE n 1.513 0.0100 1.513 0.0100 +67G C20 N21 SINGLE n 1.454 0.0100 1.454 0.0100 +67G N21 C22 SINGLE y 1.342 0.0100 1.342 0.0100 +67G C22 C23 DOUBLE y 1.410 0.0200 1.410 0.0200 +67G N21 N25 SINGLE y 1.367 0.0104 1.367 0.0104 +67G C23 C24 SINGLE y 1.403 0.0100 1.403 0.0100 +67G C24 N25 DOUBLE y 1.332 0.0100 1.332 0.0100 +67G C24 C26 SINGLE n 1.480 0.0104 1.480 0.0104 +67G C26 F27 SINGLE n 1.327 0.0200 1.327 0.0200 +67G C26 F29 SINGLE n 1.327 0.0200 1.327 0.0200 +67G C26 F28 SINGLE n 1.327 0.0200 1.327 0.0200 +67G C1 H2 SINGLE n 1.085 0.0150 0.941 0.0109 +67G C15 H3 SINGLE n 1.092 0.0100 0.982 0.0200 +67G C16 H4 SINGLE n 1.092 0.0100 0.979 0.0194 +67G C16 H5 SINGLE n 1.092 0.0100 0.979 0.0194 +67G C17 H6 SINGLE n 1.092 0.0100 0.991 0.0200 +67G C20 H7 SINGLE n 1.092 0.0100 0.979 0.0107 +67G C20 H8 SINGLE n 1.092 0.0100 0.979 0.0107 +67G C23 H9 SINGLE n 1.085 0.0150 0.943 0.0157 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -117,79 +161,80 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -67G N5 C4 S10 108.122 3.00 -67G N5 C4 N3 120.753 1.50 -67G S10 C4 N3 131.125 3.00 -67G O7 C6 N5 116.943 2.08 -67G O7 C6 C1 123.763 1.50 -67G N5 C6 C1 119.294 1.60 -67G F12 C11 F14 106.405 1.50 -67G F12 C11 C9 112.303 1.50 -67G F12 C11 F13 106.405 1.50 -67G F14 C11 C9 112.303 1.50 -67G F14 C11 F13 106.405 1.50 -67G C9 C11 F13 112.303 1.50 -67G C15 C8 C9 129.102 3.00 -67G C15 C8 N5 123.223 3.00 -67G C9 C8 N5 107.675 1.50 -67G C11 C9 C8 131.923 3.00 -67G C11 C9 S10 119.955 3.00 -67G C8 C9 S10 108.122 3.00 -67G C4 N3 C2 117.821 1.50 -67G C6 C1 C2 119.890 1.50 -67G C6 C1 H2 119.357 1.50 -67G C2 C1 H2 120.752 1.50 -67G C1 C2 N3 122.127 1.50 -67G C1 C2 C20 120.099 1.50 -67G N3 C2 C20 117.774 1.50 -67G C8 N5 C6 131.926 1.58 -67G C8 N5 C4 107.959 1.65 -67G C6 N5 C4 120.115 1.50 -67G C9 S10 C4 108.122 3.00 -67G C16 C15 C17 60.077 2.22 -67G C16 C15 C8 119.528 1.50 -67G C16 C15 H3 115.981 1.50 -67G C17 C15 C8 119.528 1.50 -67G C17 C15 H3 116.814 1.94 -67G C8 C15 H3 115.379 1.50 -67G C17 C16 C15 60.077 2.22 -67G C17 C16 H4 116.187 2.16 -67G C17 C16 H5 116.187 2.16 -67G C15 C16 H4 117.297 1.50 -67G C15 C16 H5 117.297 1.50 -67G H4 C16 H5 114.868 1.50 -67G C16 C17 C18 118.441 1.96 -67G C16 C17 C15 60.077 2.22 -67G C16 C17 H6 116.559 1.82 -67G C18 C17 C15 118.441 1.96 -67G C18 C17 H6 114.348 1.50 -67G C15 C17 H6 116.814 1.94 -67G C17 C18 N19 176.886 1.93 -67G C2 C20 N21 112.656 1.66 -67G C2 C20 H7 108.881 1.50 -67G C2 C20 H8 108.881 1.50 -67G N21 C20 H7 108.662 1.50 -67G N21 C20 H8 108.662 1.50 -67G H7 C20 H8 108.335 1.50 -67G C20 N21 C22 129.822 1.50 -67G C20 N21 N25 120.246 1.50 -67G C22 N21 N25 109.932 1.50 -67G CL3 C22 N21 123.035 1.50 -67G CL3 C22 C23 129.646 1.50 -67G N21 C22 C23 107.319 1.50 -67G C22 C23 C24 107.233 1.50 -67G C22 C23 H9 125.709 1.57 -67G C24 C23 H9 127.059 1.50 -67G C23 C24 N25 110.039 1.50 -67G C23 C24 C26 129.423 1.50 -67G N25 C24 C26 120.539 1.50 -67G N21 N25 C24 105.477 1.50 -67G C24 C26 F27 112.538 1.50 -67G C24 C26 F29 112.538 1.50 -67G C24 C26 F28 112.538 1.50 -67G F27 C26 F29 106.380 1.50 -67G F27 C26 F28 106.380 1.50 -67G F29 C26 F28 106.380 1.50 +67G N5 C4 S10 109.768 1.50 +67G N5 C4 N3 121.217 3.00 +67G S10 C4 N3 129.015 2.54 +67G O7 C6 N5 117.389 1.50 +67G O7 C6 C1 123.657 2.14 +67G N5 C6 C1 118.954 1.50 +67G F12 C11 F14 106.559 1.50 +67G F12 C11 C9 112.231 1.50 +67G F12 C11 F13 106.559 1.50 +67G F14 C11 C9 112.231 1.50 +67G F14 C11 F13 106.559 1.50 +67G C9 C11 F13 112.231 1.50 +67G C15 C8 C9 126.521 3.00 +67G C15 C8 N5 125.519 2.97 +67G C9 C8 N5 107.960 3.00 +67G C11 C9 C8 130.446 3.00 +67G C11 C9 S10 119.528 3.00 +67G C8 C9 S10 110.026 3.00 +67G C4 N3 C2 117.272 1.50 +67G C6 C1 C2 120.020 2.48 +67G C6 C1 H2 119.450 1.50 +67G C2 C1 H2 120.530 1.50 +67G C1 C2 N3 122.221 1.94 +67G C1 C2 C20 119.924 2.06 +67G N3 C2 C20 117.855 1.65 +67G C8 N5 C6 131.308 3.00 +67G C8 N5 C4 108.376 3.00 +67G C6 N5 C4 120.317 3.00 +67G C9 S10 C4 103.870 3.00 +67G C16 C15 C17 60.033 3.00 +67G C16 C15 C8 119.849 3.00 +67G C16 C15 H3 113.981 1.50 +67G C17 C15 C8 119.849 3.00 +67G C17 C15 H3 112.607 3.00 +67G C8 C15 H3 114.586 1.50 +67G C17 C16 C15 60.033 3.00 +67G C17 C16 H4 117.617 2.17 +67G C17 C16 H5 117.617 2.17 +67G C15 C16 H4 117.757 1.50 +67G C15 C16 H5 117.757 1.50 +67G H4 C16 H5 114.850 2.58 +67G C16 C17 C18 118.563 3.00 +67G C16 C17 C15 60.033 3.00 +67G C16 C17 H6 116.004 1.50 +67G C18 C17 C15 118.563 3.00 +67G C18 C17 H6 114.737 1.87 +67G C15 C17 H6 115.800 1.50 +67G C17 C18 N19 180.000 3.00 +67G C2 C20 N21 112.539 3.00 +67G C2 C20 H7 108.980 1.50 +67G C2 C20 H8 108.980 1.50 +67G N21 C20 H7 108.659 1.50 +67G N21 C20 H8 108.659 1.50 +67G H7 C20 H8 108.228 1.66 +67G C20 N21 C22 129.379 2.01 +67G C20 N21 N25 120.559 1.50 +67G C22 N21 N25 110.063 1.50 +67G CL3 C22 N21 122.875 1.50 +67G CL3 C22 C23 130.012 1.59 +67G N21 C22 C23 107.112 1.50 +67G C22 C23 C24 108.057 3.00 +67G C22 C23 H9 125.357 2.00 +67G C24 C23 H9 126.585 1.50 +67G C23 C24 N25 109.575 2.42 +67G C23 C24 C26 129.636 1.50 +67G N25 C24 C26 120.789 1.50 +67G N21 N25 C24 105.193 1.50 +67G C24 C26 F27 112.826 2.29 +67G C24 C26 F29 112.826 2.29 +67G C24 C26 F28 112.826 2.29 +67G F27 C26 F29 106.136 3.00 +67G F27 C26 F28 106.136 3.00 +67G F29 C26 F28 106.136 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -200,28 +245,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -67G const_43 N5 C4 S10 C9 0.000 10.0 2 -67G sp2_sp3_14 C1 C2 C20 N21 -90.000 10.0 6 -67G const_sp2_sp2_3 N3 C4 N5 C8 180.000 5.0 2 -67G sp3_sp3_23 C8 C15 C17 C18 180.000 10.0 3 -67G sp3_sp3_12 C15 C16 C17 H6 180.000 10.0 3 -67G sp2_sp3_23 N25 N21 C20 C2 90.000 10.0 6 -67G const_12 H2 C1 C6 O7 0.000 10.0 2 -67G const_10 C2 C1 C6 O7 180.000 10.0 2 -67G const_24 N21 C22 C23 H9 180.000 10.0 2 -67G sp2_sp3_27 C23 C24 C26 F28 30.000 10.0 6 -67G const_27 C22 C23 C24 N25 0.000 10.0 2 -67G const_30 H9 C23 C24 C26 0.000 10.0 2 -67G const_34 C9 C8 N5 C6 180.000 10.0 2 -67G sp2_sp3_28 N25 C24 C26 F27 -30.000 10.0 6 -67G sp2_sp3_4 S10 C9 C11 F12 -30.000 10.0 6 -67G sp2_sp3_10 N5 C8 C15 C16 -30.000 10.0 6 -67G const_42 C11 C9 S10 C4 180.000 10.0 2 -67G const_38 N5 C8 C9 C11 180.000 10.0 2 -67G sp3_sp3_21 C16 C15 C17 H6 60.000 10.0 3 -67G const_20 C23 C22 N21 C20 180.000 10.0 2 -67G const_16 H2 C1 C2 C20 0.000 10.0 2 -67G sp2_sp3_17 N3 C2 C20 N21 90.000 10.0 6 +67G sp2_sp2_1 N5 C4 S10 C9 0.000 5.0 1 +67G const_0 S10 C4 N3 C2 180.000 0.0 1 +67G const_1 S10 C4 N5 C8 0.000 0.0 1 +67G sp3_sp3_1 C16 C15 C17 H6 60.000 10.0 3 +67G sp3_sp3_2 C15 C16 C17 C18 -60.000 10.0 3 +67G sp2_sp3_1 C22 N21 C20 H8 30.000 20.0 6 +67G const_2 C2 C1 C6 O7 180.000 0.0 1 +67G const_3 O7 C6 N5 C8 0.000 0.0 1 +67G const_4 CL3 C22 N21 C20 0.000 0.0 1 +67G sp2_sp3_2 C23 C24 C26 F27 150.000 20.0 6 +67G const_5 CL3 C22 C23 C24 180.000 0.0 1 +67G const_6 C22 C23 C24 C26 180.000 0.0 1 +67G const_7 C26 C24 N25 N21 180.000 0.0 1 +67G sp2_sp3_3 C23 C24 C26 F29 -90.000 20.0 6 +67G sp2_sp3_4 C8 C9 C11 F14 -90.000 20.0 6 +67G sp2_sp3_5 C9 C8 C15 C17 -90.000 20.0 6 +67G sp2_sp2_2 C15 C8 C9 C11 0.000 5.0 1 +67G sp2_sp2_3 C15 C8 N5 C6 0.000 5.0 1 +67G sp2_sp2_4 C11 C9 S10 C4 180.000 5.0 1 +67G const_8 C20 C2 N3 C4 180.000 0.0 1 +67G const_9 C6 C1 C2 C20 180.000 0.0 1 +67G sp2_sp3_6 C1 C2 C20 H8 30.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -230,57 +276,90 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -67G chir_1 C11 F12 F14 F13 both -67G chir_2 C15 C8 C17 C16 positive -67G chir_3 C17 C18 C15 C16 positive -67G chir_4 C26 F27 F29 F28 both +67G chir_1 C15 C8 C17 C16 positive +67G chir_2 C17 C18 C15 C16 positive +67G chir_3 C11 F12 F14 F13 both +67G chir_4 C26 F27 F29 F28 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -67G plan-1 C1 0.020 -67G plan-1 C11 0.020 -67G plan-1 C15 0.020 -67G plan-1 C2 0.020 -67G plan-1 C20 0.020 -67G plan-1 C4 0.020 -67G plan-1 C6 0.020 -67G plan-1 C8 0.020 -67G plan-1 C9 0.020 -67G plan-1 H2 0.020 -67G plan-1 N3 0.020 -67G plan-1 N5 0.020 -67G plan-1 O7 0.020 -67G plan-1 S10 0.020 -67G plan-2 C20 0.020 -67G plan-2 C22 0.020 -67G plan-2 C23 0.020 -67G plan-2 C24 0.020 -67G plan-2 C26 0.020 -67G plan-2 CL3 0.020 -67G plan-2 H9 0.020 -67G plan-2 N21 0.020 -67G plan-2 N25 0.020 +67G plan-1 C1 0.020 +67G plan-1 C2 0.020 +67G plan-1 C20 0.020 +67G plan-1 C4 0.020 +67G plan-1 C6 0.020 +67G plan-1 C8 0.020 +67G plan-1 H2 0.020 +67G plan-1 N3 0.020 +67G plan-1 N5 0.020 +67G plan-1 O7 0.020 +67G plan-1 S10 0.020 +67G plan-2 C20 0.020 +67G plan-2 C22 0.020 +67G plan-2 C23 0.020 +67G plan-2 C24 0.020 +67G plan-2 C26 0.020 +67G plan-2 CL3 0.020 +67G plan-2 H9 0.020 +67G plan-2 N21 0.020 +67G plan-2 N25 0.020 +67G plan-3 C15 0.020 +67G plan-3 C8 0.020 +67G plan-3 C9 0.020 +67G plan-3 N5 0.020 +67G plan-4 C11 0.020 +67G plan-4 C8 0.020 +67G plan-4 C9 0.020 +67G plan-4 S10 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +67G ring-1 C4 NO +67G ring-1 C8 NO +67G ring-1 C9 NO +67G ring-1 N5 NO +67G ring-1 S10 NO +67G ring-2 C4 YES +67G ring-2 C6 YES +67G ring-2 N3 YES +67G ring-2 C1 YES +67G ring-2 C2 YES +67G ring-2 N5 YES +67G ring-3 C15 NO +67G ring-3 C16 NO +67G ring-3 C17 NO +67G ring-4 N21 YES +67G ring-4 C22 YES +67G ring-4 C23 YES +67G ring-4 C24 YES +67G ring-4 N25 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -67G SMILES ACDLabs 12.01 C12=NC(=CC(N1C(=C(C(F)(F)F)S2)C3CC3C#N)=O)Cn4nc(cc4Cl)C(F)(F)F -67G InChI InChI 1.03 InChI=1S/C16H8ClF6N5OS/c17-10-3-9(15(18,19)20)26-27(10)5-7-2-11(29)28-12(8-1-6(8)4-24)13(16(21,22)23)30-14(28)25-7/h2-3,6,8H,1,5H2/t6-,8+/m1/s1 -67G InChIKey InChI 1.03 FTIBNGABJNFFAI-SVRRBLITSA-N -67G SMILES_CANONICAL CACTVS 3.385 FC(F)(F)c1cc(Cl)n(CC2=CC(=O)N3C(=N2)SC(=C3[C@H]4C[C@@H]4C#N)C(F)(F)F)n1 -67G SMILES CACTVS 3.385 FC(F)(F)c1cc(Cl)n(CC2=CC(=O)N3C(=N2)SC(=C3[CH]4C[CH]4C#N)C(F)(F)F)n1 -67G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 c1c(nn(c1Cl)CC2=CC(=O)N3C(=C(SC3=N2)C(F)(F)F)[C@H]4C[C@@H]4C#N)C(F)(F)F -67G SMILES "OpenEye OEToolkits" 2.0.4 c1c(nn(c1Cl)CC2=CC(=O)N3C(=C(SC3=N2)C(F)(F)F)C4CC4C#N)C(F)(F)F +67G SMILES ACDLabs 12.01 "C12=NC(=CC(N1C(=C(C(F)(F)F)S2)C3CC3C#N)=O)Cn4nc(cc4Cl)C(F)(F)F" +67G InChI InChI 1.03 "InChI=1S/C16H8ClF6N5OS/c17-10-3-9(15(18,19)20)26-27(10)5-7-2-11(29)28-12(8-1-6(8)4-24)13(16(21,22)23)30-14(28)25-7/h2-3,6,8H,1,5H2/t6-,8+/m1/s1" +67G InChIKey InChI 1.03 FTIBNGABJNFFAI-SVRRBLITSA-N +67G SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1cc(Cl)n(CC2=CC(=O)N3C(=N2)SC(=C3[C@H]4C[C@@H]4C#N)C(F)(F)F)n1" +67G SMILES CACTVS 3.385 "FC(F)(F)c1cc(Cl)n(CC2=CC(=O)N3C(=N2)SC(=C3[CH]4C[CH]4C#N)C(F)(F)F)n1" +67G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1c(nn(c1Cl)CC2=CC(=O)N3C(=C(SC3=N2)C(F)(F)F)[C@H]4C[C@@H]4C#N)C(F)(F)F" +67G SMILES "OpenEye OEToolkits" 2.0.4 "c1c(nn(c1Cl)CC2=CC(=O)N3C(=C(SC3=N2)C(F)(F)F)C4CC4C#N)C(F)(F)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -67G acedrg 243 "dictionary generator" -67G acedrg_database 11 "data source" -67G rdkit 2017.03.2 "Chemoinformatics tool" -67G refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +67G acedrg 326 "dictionary generator" +67G acedrg_database 12 "data source" +67G rdkit 2023.03.3 "Chemoinformatics tool" +67G servalcat 0.4.120 'optimization tool' diff --git a/6/67T.cif b/6/67T.cif index 6a85be638..0c31fe7c8 100644 --- a/6/67T.cif +++ b/6/67T.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,128 +7,183 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -67T 67T 2,4-diamino-6-{[(1S)-1-(5-chloro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)ethyl]amino}pyrimidine-5-carbonitrile NON-POLYMER 48 31 . -# +67T 67T "2,4-diamino-6-{[(1S)-1-(5-chloro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)ethyl]amino}pyrimidine-5-carbonitrile" NON-POLYMER 48 31 . + data_comp_67T -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -67T C10 C CR6 0 44.209 4.326 89.416 -67T C15 C CH3 0 45.477 8.304 87.168 -67T C17 C CR6 0 42.463 6.890 85.473 -67T C21 C CR6 0 41.798 5.003 84.346 -67T C26 C CR16 0 47.764 4.030 86.566 -67T C28 C CR16 0 45.929 2.897 85.530 -67T C01 C CR16 0 41.891 5.165 92.314 -67T C02 C CR16 0 41.497 6.469 91.946 -67T C03 C CR16 0 41.974 7.037 90.801 -67T C04 C CR66 0 42.869 6.329 89.968 -67T C05 C CR66 0 43.282 5.010 90.317 -67T C06 C CR6 0 42.753 4.460 91.526 -67T N07 N NRD6 0 43.325 6.960 88.809 -67T C08 C CR6 0 44.145 6.347 88.013 -67T N09 N NR6 0 44.612 5.051 88.269 -67T C11 C CR6 0 45.533 4.397 87.355 -67T O12 O O 0 44.640 3.197 89.598 -67T CL1 CL CL 0 43.180 2.861 92.062 -67T C14 C CH1 0 44.579 7.135 86.779 -67T N16 N NH1 0 43.452 7.652 85.996 -67T C18 C CR6 0 41.084 7.286 85.557 -67T C19 C CR6 0 40.100 6.419 84.973 -67T N20 N NRD6 0 40.481 5.281 84.372 -67T N22 N NRD6 0 42.804 5.741 84.859 -67T N23 N NH2 0 38.786 6.700 85.000 -67T N24 N NH2 0 42.151 3.860 83.740 -67T C25 C CR16 0 46.891 4.659 87.444 -67T C27 C CR16 0 47.283 3.153 85.613 -67T C29 C CR16 0 45.044 3.518 86.401 -67T C30 C CSP 0 40.687 8.510 86.206 -67T N31 N NSP 0 40.346 9.503 86.678 -67T H1 H H 0 46.233 7.975 87.684 -67T H2 H H 0 44.970 8.939 87.705 -67T H3 H H 0 45.801 8.747 86.365 -67T H4 H H 0 48.690 4.202 86.618 -67T H5 H H 0 45.606 2.297 84.878 -67T H6 H H 0 41.552 4.782 93.111 -67T H7 H H 0 40.900 6.950 92.496 -67T H8 H H 0 41.708 7.909 90.561 -67T H9 H H 0 45.111 6.562 86.181 -67T H10 H H 0 43.425 8.537 85.829 -67T H11 H H 0 38.354 6.693 85.763 -67T H12 H H 0 38.365 6.888 84.255 -67T H13 H H 0 42.611 3.256 84.181 -67T H14 H H 0 41.921 3.719 82.906 -67T H15 H H 0 47.215 5.256 88.092 -67T H16 H H 0 47.881 2.728 85.019 -67T H17 H H 0 44.122 3.346 86.347 +67T C10 C1 C CR6 0 44.643 4.383 89.446 +67T C15 C2 C CH3 0 45.317 8.093 86.799 +67T C17 C3 C CR6 0 41.955 6.907 85.534 +67T C21 C4 C CR6 0 41.040 4.921 84.843 +67T C26 C5 C CR16 0 48.097 3.737 86.866 +67T C28 C6 C CR16 0 46.386 3.347 85.261 +67T C01 C7 C CR16 0 42.356 5.069 92.410 +67T C02 C8 C CR16 0 41.708 6.225 91.958 +67T C03 C9 C CR16 0 42.010 6.752 90.738 +67T C04 C10 C CR66 0 42.977 6.143 89.912 +67T C05 C11 C CR66 0 43.650 4.973 90.340 +67T C06 C12 C CR6 0 43.297 4.459 91.632 +67T N07 N1 N N20 0 43.242 6.724 88.680 +67T C08 C13 C CR6 0 44.116 6.165 87.858 +67T N09 N2 N NH0 0 44.894 5.060 88.228 +67T C11 C14 C CR6 0 45.844 4.391 87.347 +67T O12 O1 O O 0 45.273 3.374 89.716 +67T CL1 CL1 CL CL 0 44.000 3.038 92.346 +67T C14 C15 C CH1 0 44.257 7.012 86.594 +67T N16 N3 N NH1 0 42.980 7.585 86.125 +67T C18 C16 C CR6 0 40.786 7.575 85.059 +67T C19 C17 C CR6 0 39.768 6.786 84.462 +67T N20 N4 N N20 0 39.908 5.458 84.362 +67T N22 N5 N N20 0 42.064 5.570 85.422 +67T N23 N6 N NH2 0 38.628 7.303 83.974 +67T N24 N7 N NH2 0 41.163 3.588 84.734 +67T C25 C18 C CR16 0 47.178 4.339 87.710 +67T C27 C19 C CR16 0 47.702 3.249 85.644 +67T C29 C20 C CR16 0 45.457 3.947 86.095 +67T C30 C21 C CSP 0 40.637 8.998 85.164 +67T N31 N8 N NSP 0 40.517 10.132 85.247 +67T H1 H1 H H 0 46.141 7.684 87.115 +67T H2 H2 H H 0 45.001 8.736 87.458 +67T H3 H3 H H 0 45.483 8.549 85.956 +67T H4 H4 H H 0 49.000 3.669 87.126 +67T H5 H5 H H 0 46.117 3.011 84.422 +67T H6 H6 H H 0 42.146 4.702 93.260 +67T H7 H7 H H 0 41.058 6.644 92.500 +67T H8 H8 H H 0 41.569 7.531 90.439 +67T H9 H9 H H 0 44.594 6.440 85.864 +67T H10 H10 H H 0 42.872 8.466 86.270 +67T H11 H11 H H 0 38.028 6.773 83.616 +67T H12 H12 H H 0 38.459 8.160 84.000 +67T H13 H13 H H 0 41.883 3.182 85.032 +67T H14 H14 H H 0 40.524 3.111 84.364 +67T H15 H15 H H 0 47.449 4.660 88.551 +67T H16 H16 H H 0 48.334 2.848 85.069 +67T H17 H17 H H 0 44.555 4.000 85.836 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +67T C10 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O){1|Cl<1>,1|C<4>,1|N<2>,4|C<3>} +67T C15 C(CC[6a]HN)(H)3 +67T C17 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NCH){1|N<2>,2|N<3>} +67T C21 C[6a](N[6a]C[6a])2(NHH){1|C<3>,2|N<3>} +67T C26 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +67T C28 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +67T C01 C[6a](C[6a]C[6a,6a]Cl)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +67T C02 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|N<2>} +67T C03 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +67T C04 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>} +67T C05 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]Cl)(C[6a]N[6a]O){2|H<1>,3|C<3>} +67T C06 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(Cl){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<1>} +67T N07 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]C){1|H<1>,4|C<3>} +67T C08 C[6a](N[6a]C[6a,6a])(N[6a]C[6a]2)(CCHN){1|O<1>,4|C<3>} +67T N09 N[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(C[6a]N[6a]C){2|H<1>,4|C<3>} +67T C11 C[6a](C[6a]C[6a]H)2(N[6a]C[6a]2){1|C<4>,1|N<2>,1|O<1>,2|C<3>,2|H<1>} +67T O12 O(C[6a]C[6a,6a]N[6a]) +67T CL1 Cl(C[6a]C[6a,6a]C[6a]) +67T C14 C(C[6a]N[6a]2)(NC[6a]H)(CH3)(H) +67T N16 N(C[6a]C[6a]N[6a])(CC[6a]CH)(H) +67T C18 C[6a](C[6a]N[6a]N)2(CN){1|C<3>} +67T C19 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|N<2>,2|N<3>} +67T N20 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +67T N22 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +67T N23 N(C[6a]C[6a]N[6a])(H)2 +67T N24 N(C[6a]N[6a]2)(H)2 +67T C25 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +67T C27 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +67T C29 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +67T C30 C(C[6a]C[6a]2)(N) +67T N31 N(CC[6a]) +67T H1 H(CCHH) +67T H2 H(CCHH) +67T H3 H(CCHH) +67T H4 H(C[6a]C[6a]2) +67T H5 H(C[6a]C[6a]2) +67T H6 H(C[6a]C[6a]2) +67T H7 H(C[6a]C[6a]2) +67T H8 H(C[6a]C[6a,6a]C[6a]) +67T H9 H(CC[6a]CN) +67T H10 H(NC[6a]C) +67T H11 H(NC[6a]H) +67T H12 H(NC[6a]H) +67T H13 H(NC[6a]H) +67T H14 H(NC[6a]H) +67T H15 H(C[6a]C[6a]2) +67T H16 H(C[6a]C[6a]2) +67T H17 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -67T C19 N23 SINGLE n 1.343 0.0100 1.343 0.0100 -67T C19 N20 SINGLE y 1.339 0.0100 1.339 0.0100 -67T C21 N20 DOUBLE y 1.342 0.0100 1.342 0.0100 -67T C21 N24 SINGLE n 1.341 0.0100 1.341 0.0100 -67T C18 C19 DOUBLE y 1.433 0.0100 1.433 0.0100 -67T C21 N22 SINGLE y 1.342 0.0100 1.342 0.0100 -67T C18 C30 SINGLE n 1.440 0.0102 1.440 0.0102 -67T C17 C18 SINGLE y 1.433 0.0100 1.433 0.0100 -67T C17 N22 DOUBLE y 1.341 0.0100 1.341 0.0100 -67T C30 N31 TRIPLE n 1.149 0.0200 1.149 0.0200 -67T C17 N16 SINGLE n 1.347 0.0155 1.347 0.0155 -67T C28 C27 SINGLE y 1.376 0.0112 1.376 0.0112 -67T C28 C29 DOUBLE y 1.385 0.0100 1.385 0.0100 -67T C26 C27 DOUBLE y 1.376 0.0124 1.376 0.0124 -67T C14 N16 SINGLE n 1.460 0.0143 1.460 0.0143 -67T C11 C29 SINGLE y 1.383 0.0100 1.383 0.0100 -67T C15 C14 SINGLE n 1.524 0.0100 1.524 0.0100 -67T C08 C14 SINGLE n 1.517 0.0134 1.517 0.0134 -67T C26 C25 SINGLE y 1.385 0.0100 1.385 0.0100 -67T C11 C25 DOUBLE y 1.383 0.0100 1.383 0.0100 -67T N09 C11 SINGLE n 1.450 0.0100 1.450 0.0100 -67T C08 N09 SINGLE y 1.389 0.0100 1.389 0.0100 -67T N07 C08 DOUBLE y 1.292 0.0100 1.292 0.0100 -67T C10 N09 SINGLE y 1.408 0.0100 1.408 0.0100 -67T C04 N07 SINGLE y 1.394 0.0100 1.394 0.0100 -67T C10 O12 DOUBLE n 1.220 0.0100 1.220 0.0100 -67T C10 C05 SINGLE y 1.458 0.0100 1.458 0.0100 -67T C04 C05 DOUBLE y 1.421 0.0100 1.421 0.0100 -67T C03 C04 SINGLE y 1.410 0.0100 1.410 0.0100 -67T C05 C06 SINGLE y 1.420 0.0101 1.420 0.0101 -67T C02 C03 DOUBLE y 1.362 0.0100 1.362 0.0100 -67T C06 CL1 SINGLE n 1.739 0.0101 1.739 0.0101 -67T C01 C06 DOUBLE y 1.361 0.0100 1.361 0.0100 -67T C01 C02 SINGLE y 1.406 0.0151 1.406 0.0151 -67T C15 H1 SINGLE n 1.089 0.0100 0.973 0.0168 -67T C15 H2 SINGLE n 1.089 0.0100 0.973 0.0168 -67T C15 H3 SINGLE n 1.089 0.0100 0.973 0.0168 -67T C26 H4 SINGLE n 1.082 0.0130 0.943 0.0172 -67T C28 H5 SINGLE n 1.082 0.0130 0.943 0.0172 -67T C01 H6 SINGLE n 1.082 0.0130 0.946 0.0100 -67T C02 H7 SINGLE n 1.082 0.0130 0.944 0.0191 -67T C03 H8 SINGLE n 1.082 0.0130 0.943 0.0197 -67T C14 H9 SINGLE n 1.089 0.0100 0.989 0.0189 -67T N16 H10 SINGLE n 1.016 0.0100 0.900 0.0200 -67T N23 H11 SINGLE n 1.016 0.0100 0.877 0.0200 -67T N23 H12 SINGLE n 1.016 0.0100 0.877 0.0200 -67T N24 H13 SINGLE n 1.016 0.0100 0.877 0.0200 -67T N24 H14 SINGLE n 1.016 0.0100 0.877 0.0200 -67T C25 H15 SINGLE n 1.082 0.0130 0.939 0.0200 -67T C27 H16 SINGLE n 1.082 0.0130 0.944 0.0161 -67T C29 H17 SINGLE n 1.082 0.0130 0.939 0.0200 +67T C19 N23 SINGLE n 1.340 0.0100 1.340 0.0100 +67T C19 N20 SINGLE y 1.340 0.0100 1.340 0.0100 +67T C21 N20 DOUBLE y 1.343 0.0100 1.343 0.0100 +67T C21 N24 SINGLE n 1.340 0.0100 1.340 0.0100 +67T C18 C19 DOUBLE y 1.415 0.0120 1.415 0.0120 +67T C21 N22 SINGLE y 1.343 0.0100 1.343 0.0100 +67T C18 C30 SINGLE n 1.433 0.0100 1.433 0.0100 +67T C17 C18 SINGLE y 1.418 0.0136 1.418 0.0136 +67T C17 N22 DOUBLE y 1.342 0.0100 1.342 0.0100 +67T C30 N31 TRIPLE n 1.143 0.0104 1.143 0.0104 +67T C17 N16 SINGLE n 1.347 0.0136 1.347 0.0136 +67T C28 C27 SINGLE y 1.376 0.0128 1.376 0.0128 +67T C28 C29 DOUBLE y 1.385 0.0100 1.385 0.0100 +67T C26 C27 DOUBLE y 1.376 0.0151 1.376 0.0151 +67T C14 N16 SINGLE n 1.463 0.0125 1.463 0.0125 +67T C11 C29 SINGLE y 1.380 0.0100 1.380 0.0100 +67T C15 C14 SINGLE n 1.524 0.0113 1.524 0.0113 +67T C08 C14 SINGLE n 1.519 0.0100 1.519 0.0100 +67T C26 C25 SINGLE y 1.385 0.0100 1.385 0.0100 +67T C11 C25 DOUBLE y 1.380 0.0100 1.380 0.0100 +67T N09 C11 SINGLE n 1.446 0.0100 1.446 0.0100 +67T C08 N09 SINGLE y 1.388 0.0100 1.388 0.0100 +67T N07 C08 DOUBLE y 1.317 0.0143 1.317 0.0143 +67T C10 N09 SINGLE y 1.408 0.0100 1.408 0.0100 +67T C04 N07 SINGLE y 1.391 0.0100 1.391 0.0100 +67T C10 O12 DOUBLE n 1.220 0.0100 1.220 0.0100 +67T C10 C05 SINGLE y 1.459 0.0100 1.459 0.0100 +67T C04 C05 DOUBLE y 1.419 0.0100 1.419 0.0100 +67T C03 C04 SINGLE y 1.410 0.0100 1.410 0.0100 +67T C05 C06 SINGLE y 1.417 0.0200 1.417 0.0200 +67T C02 C03 DOUBLE y 1.364 0.0113 1.364 0.0113 +67T C06 CL1 SINGLE n 1.738 0.0100 1.738 0.0100 +67T C01 C06 DOUBLE y 1.365 0.0100 1.365 0.0100 +67T C01 C02 SINGLE y 1.403 0.0120 1.403 0.0120 +67T C15 H1 SINGLE n 1.092 0.0100 0.973 0.0157 +67T C15 H2 SINGLE n 1.092 0.0100 0.973 0.0157 +67T C15 H3 SINGLE n 1.092 0.0100 0.973 0.0157 +67T C26 H4 SINGLE n 1.085 0.0150 0.943 0.0182 +67T C28 H5 SINGLE n 1.085 0.0150 0.943 0.0182 +67T C01 H6 SINGLE n 1.085 0.0150 0.949 0.0192 +67T C02 H7 SINGLE n 1.085 0.0150 0.944 0.0200 +67T C03 H8 SINGLE n 1.085 0.0150 0.944 0.0200 +67T C14 H9 SINGLE n 1.092 0.0100 0.994 0.0182 +67T N16 H10 SINGLE n 1.013 0.0120 0.899 0.0200 +67T N23 H11 SINGLE n 1.013 0.0120 0.875 0.0200 +67T N23 H12 SINGLE n 1.013 0.0120 0.875 0.0200 +67T N24 H13 SINGLE n 1.013 0.0120 0.877 0.0200 +67T N24 H14 SINGLE n 1.013 0.0120 0.877 0.0200 +67T C25 H15 SINGLE n 1.085 0.0150 0.940 0.0200 +67T C27 H16 SINGLE n 1.085 0.0150 0.944 0.0170 +67T C29 H17 SINGLE n 1.085 0.0150 0.940 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -137,88 +191,89 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -67T N09 C10 O12 119.945 1.50 -67T N09 C10 C05 115.978 1.50 -67T O12 C10 C05 124.076 1.50 -67T C14 C15 H1 109.523 1.50 -67T C14 C15 H2 109.523 1.50 -67T C14 C15 H3 109.523 1.50 -67T H1 C15 H2 109.407 1.50 -67T H1 C15 H3 109.407 1.50 -67T H2 C15 H3 109.407 1.50 -67T C18 C17 N22 120.639 1.50 -67T C18 C17 N16 120.820 1.50 -67T N22 C17 N16 118.541 1.87 -67T N20 C21 N24 116.554 1.50 -67T N20 C21 N22 126.892 1.50 -67T N24 C21 N22 116.554 1.50 -67T C27 C26 C25 120.265 1.50 -67T C27 C26 H4 119.757 1.50 -67T C25 C26 H4 119.977 1.50 -67T C27 C28 C29 120.265 1.50 -67T C27 C28 H5 119.757 1.50 -67T C29 C28 H5 119.977 1.50 -67T C06 C01 C02 119.935 1.50 -67T C06 C01 H6 120.338 1.50 -67T C02 C01 H6 119.727 1.50 -67T C03 C02 C01 120.637 1.50 -67T C03 C02 H7 119.771 1.50 -67T C01 C02 H7 119.592 1.50 -67T C04 C03 C02 120.590 1.50 -67T C04 C03 H8 119.421 1.50 -67T C02 C03 H8 119.989 1.50 -67T N07 C04 C05 121.856 1.50 -67T N07 C04 C03 118.406 1.50 -67T C05 C04 C03 119.738 1.50 -67T C10 C05 C04 119.416 1.50 -67T C10 C05 C06 123.206 1.75 -67T C04 C05 C06 117.379 1.50 -67T C05 C06 CL1 120.067 1.69 -67T C05 C06 C01 121.721 1.50 -67T CL1 C06 C01 118.210 1.50 -67T C08 N07 C04 118.359 1.50 -67T C14 C08 N09 119.309 2.34 -67T C14 C08 N07 118.031 1.52 -67T N09 C08 N07 122.660 1.50 -67T C11 N09 C08 119.727 2.10 -67T C11 N09 C10 118.542 1.50 -67T C08 N09 C10 121.731 1.50 -67T C29 C11 C25 120.777 1.50 -67T C29 C11 N09 119.612 1.50 -67T C25 C11 N09 119.612 1.50 -67T N16 C14 C15 108.234 1.98 -67T N16 C14 C08 112.551 2.18 -67T N16 C14 H9 107.978 1.50 -67T C15 C14 C08 111.525 1.84 -67T C15 C14 H9 107.325 1.91 -67T C08 C14 H9 109.184 1.50 -67T C17 N16 C14 124.401 1.50 -67T C17 N16 H10 117.520 1.50 -67T C14 N16 H10 118.079 2.09 -67T C19 C18 C30 120.222 2.02 -67T C19 C18 C17 119.556 1.50 -67T C30 C18 C17 120.222 2.02 -67T N23 C19 N20 117.563 1.55 -67T N23 C19 C18 121.798 1.50 -67T N20 C19 C18 120.639 1.50 -67T C19 N20 C21 117.002 1.50 -67T C21 N22 C17 115.272 1.50 -67T C19 N23 H11 119.860 1.50 -67T C19 N23 H12 119.860 1.50 -67T H11 N23 H12 120.280 1.85 -67T C21 N24 H13 119.826 1.50 -67T C21 N24 H14 119.826 1.50 -67T H13 N24 H14 120.348 1.96 -67T C26 C25 C11 119.330 1.50 -67T C26 C25 H15 120.531 1.50 -67T C11 C25 H15 120.138 1.50 -67T C28 C27 C26 120.032 1.50 -67T C28 C27 H16 119.984 1.50 -67T C26 C27 H16 119.984 1.50 -67T C28 C29 C11 119.330 1.50 -67T C28 C29 H17 120.531 1.50 -67T C11 C29 H17 120.138 1.50 -67T C18 C30 N31 177.968 1.50 +67T N09 C10 O12 120.086 1.50 +67T N09 C10 C05 115.917 1.50 +67T O12 C10 C05 123.997 1.50 +67T C14 C15 H1 109.434 1.50 +67T C14 C15 H2 109.434 1.50 +67T C14 C15 H3 109.434 1.50 +67T H1 C15 H2 109.412 1.50 +67T H1 C15 H3 109.412 1.50 +67T H2 C15 H3 109.412 1.50 +67T C18 C17 N22 120.914 1.50 +67T C18 C17 N16 121.527 1.50 +67T N22 C17 N16 117.559 3.00 +67T N20 C21 N24 116.370 1.50 +67T N20 C21 N22 127.260 1.50 +67T N24 C21 N22 116.370 1.50 +67T C27 C26 C25 120.316 1.50 +67T C27 C26 H4 119.730 1.50 +67T C25 C26 H4 119.954 1.50 +67T C27 C28 C29 120.316 1.50 +67T C27 C28 H5 119.730 1.50 +67T C29 C28 H5 119.954 1.50 +67T C06 C01 C02 120.124 1.50 +67T C06 C01 H6 119.425 3.00 +67T C02 C01 H6 120.450 2.85 +67T C03 C02 C01 120.532 1.50 +67T C03 C02 H7 119.662 1.50 +67T C01 C02 H7 119.806 2.23 +67T C04 C03 C02 120.464 1.50 +67T C04 C03 H8 119.516 1.50 +67T C02 C03 H8 120.020 1.50 +67T N07 C04 C05 121.858 1.50 +67T N07 C04 C03 118.489 1.50 +67T C05 C04 C03 119.653 1.50 +67T C10 C05 C04 119.416 1.50 +67T C10 C05 C06 122.936 3.00 +67T C04 C05 C06 117.648 1.53 +67T C05 C06 CL1 120.423 2.68 +67T C05 C06 C01 121.580 1.50 +67T CL1 C06 C01 117.997 3.00 +67T C08 N07 C04 118.427 1.50 +67T C14 C08 N09 119.136 3.00 +67T C14 C08 N07 118.369 3.00 +67T N09 C08 N07 122.495 1.50 +67T C11 N09 C08 119.477 3.00 +67T C11 N09 C10 118.637 1.79 +67T C08 N09 C10 121.886 1.50 +67T C29 C11 C25 120.876 1.50 +67T C29 C11 N09 119.562 1.55 +67T C25 C11 N09 119.562 1.55 +67T N16 C14 C15 108.939 3.00 +67T N16 C14 C08 112.368 3.00 +67T N16 C14 H9 107.849 1.50 +67T C15 C14 C08 111.565 3.00 +67T C15 C14 H9 107.306 1.66 +67T C08 C14 H9 107.947 2.35 +67T C17 N16 C14 124.876 1.69 +67T C17 N16 H10 117.868 3.00 +67T C14 N16 H10 117.255 3.00 +67T C19 C18 C30 120.983 3.00 +67T C19 C18 C17 118.034 2.02 +67T C30 C18 C17 120.983 3.00 +67T N23 C19 N20 116.873 1.50 +67T N23 C19 C18 122.213 1.50 +67T N20 C19 C18 120.914 1.50 +67T C19 N20 C21 117.185 1.50 +67T C21 N22 C17 115.693 1.50 +67T C19 N23 H11 119.897 3.00 +67T C19 N23 H12 119.897 3.00 +67T H11 N23 H12 120.206 3.00 +67T C21 N24 H13 119.879 3.00 +67T C21 N24 H14 119.879 3.00 +67T H13 N24 H14 120.242 3.00 +67T C26 C25 C11 119.249 1.50 +67T C26 C25 H15 120.521 1.50 +67T C11 C25 H15 120.231 1.50 +67T C28 C27 C26 119.997 1.50 +67T C28 C27 H16 120.000 1.50 +67T C26 C27 H16 120.000 1.50 +67T C28 C29 C11 119.249 1.50 +67T C28 C29 H17 120.521 1.50 +67T C11 C29 H17 120.231 1.50 +67T C18 C30 N31 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -229,37 +284,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -67T const_74 C04 C05 C10 O12 180.000 10.0 2 -67T const_24 O12 C10 N09 C11 0.000 10.0 2 -67T const_sp2_sp2_8 C10 C05 C06 CL1 0.000 5.0 2 -67T const_30 C14 C08 N07 C04 180.000 10.0 2 -67T const_28 C14 C08 N09 C11 0.000 10.0 2 -67T sp2_sp3_7 N09 C08 C14 N16 150.000 10.0 6 -67T sp2_sp2_13 C29 C11 N09 C08 180.000 5.0 2 -67T const_49 C29 C11 C25 C26 0.000 10.0 2 -67T const_45 C25 C11 C29 C28 0.000 10.0 2 -67T sp2_sp3_1 C17 N16 C14 C15 0.000 10.0 6 -67T sp3_sp3_1 N16 C14 C15 H1 180.000 10.0 3 -67T const_60 C30 C18 C19 N23 0.000 10.0 2 -67T other_tor_1 N31 C30 C18 C19 90.000 10.0 1 -67T const_62 N23 C19 N20 C21 180.000 10.0 2 -67T sp2_sp2_3 N20 C19 N23 H11 0.000 5.0 2 -67T sp2_sp2_9 C18 C17 N16 C14 180.000 5.0 2 -67T const_56 N16 C17 C18 C30 0.000 10.0 2 -67T const_68 N16 C17 N22 C21 180.000 10.0 2 -67T const_64 N24 C21 N20 C19 180.000 10.0 2 -67T const_66 N24 C21 N22 C17 180.000 10.0 2 -67T sp2_sp2_5 N20 C21 N24 H13 180.000 5.0 2 -67T const_69 C11 C25 C26 C27 0.000 10.0 2 -67T const_33 C25 C26 C27 C28 0.000 10.0 2 -67T const_37 C26 C27 C28 C29 0.000 10.0 2 -67T const_41 C27 C28 C29 C11 0.000 10.0 2 -67T const_sp2_sp2_2 C02 C01 C06 CL1 180.000 5.0 2 -67T const_77 C06 C01 C02 C03 0.000 10.0 2 -67T const_17 C01 C02 C03 C04 0.000 10.0 2 -67T const_14 C02 C03 C04 N07 180.000 10.0 2 -67T const_sp2_sp2_9 N07 C04 C05 C10 0.000 5.0 2 -67T const_31 C05 C04 N07 C08 0.000 10.0 2 +67T const_0 C04 C05 C10 O12 180.000 0.0 1 +67T const_1 O12 C10 N09 C11 0.000 0.0 1 +67T const_2 C10 C05 C06 CL1 0.000 0.0 1 +67T const_3 C14 C08 N07 C04 180.000 0.0 1 +67T const_4 C14 C08 N09 C11 0.000 0.0 1 +67T sp2_sp3_1 N09 C08 C14 N16 150.000 20.0 6 +67T sp2_sp2_1 C29 C11 N09 C08 180.000 5.0 2 +67T const_5 C29 C11 C25 C26 0.000 0.0 1 +67T const_6 C25 C11 C29 C28 0.000 0.0 1 +67T sp2_sp3_2 C17 N16 C14 C15 0.000 20.0 6 +67T sp3_sp3_1 N16 C14 C15 H1 180.000 10.0 3 +67T const_7 C30 C18 C19 N23 0.000 0.0 1 +67T const_8 N23 C19 N20 C21 180.000 0.0 1 +67T sp2_sp2_2 N20 C19 N23 H11 0.000 5.0 2 +67T sp2_sp2_3 C18 C17 N16 C14 180.000 5.0 2 +67T const_9 N16 C17 C18 C30 0.000 0.0 1 +67T const_10 N16 C17 N22 C21 180.000 0.0 1 +67T const_11 N24 C21 N20 C19 180.000 0.0 1 +67T const_12 N24 C21 N22 C17 180.000 0.0 1 +67T sp2_sp2_4 N20 C21 N24 H13 180.000 5.0 2 +67T const_13 C11 C25 C26 C27 0.000 0.0 1 +67T const_14 C25 C26 C27 C28 0.000 0.0 1 +67T const_15 C26 C27 C28 C29 0.000 0.0 1 +67T const_16 C27 C28 C29 C11 0.000 0.0 1 +67T const_17 C02 C01 C06 CL1 180.000 0.0 1 +67T const_18 C06 C01 C02 C03 0.000 0.0 1 +67T const_19 C01 C02 C03 C04 0.000 0.0 1 +67T const_20 C02 C03 C04 N07 180.000 0.0 1 +67T const_21 N07 C04 C05 C10 0.000 0.0 1 +67T const_22 C05 C04 N07 C08 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -268,82 +323,121 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -67T chir_1 C14 N16 C08 C15 positive +67T chir_1 C14 N16 C08 C15 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -67T plan-1 C01 0.020 -67T plan-1 C02 0.020 -67T plan-1 C03 0.020 -67T plan-1 C04 0.020 -67T plan-1 C05 0.020 -67T plan-1 C06 0.020 -67T plan-1 C08 0.020 -67T plan-1 C10 0.020 -67T plan-1 C11 0.020 -67T plan-1 C14 0.020 -67T plan-1 CL1 0.020 -67T plan-1 H6 0.020 -67T plan-1 H7 0.020 -67T plan-1 H8 0.020 -67T plan-1 N07 0.020 -67T plan-1 N09 0.020 -67T plan-1 O12 0.020 -67T plan-2 C11 0.020 -67T plan-2 C25 0.020 -67T plan-2 C26 0.020 -67T plan-2 C27 0.020 -67T plan-2 C28 0.020 -67T plan-2 C29 0.020 -67T plan-2 H15 0.020 -67T plan-2 H16 0.020 -67T plan-2 H17 0.020 -67T plan-2 H4 0.020 -67T plan-2 H5 0.020 -67T plan-2 N09 0.020 -67T plan-3 C17 0.020 -67T plan-3 C18 0.020 -67T plan-3 C19 0.020 -67T plan-3 C21 0.020 -67T plan-3 C30 0.020 -67T plan-3 N16 0.020 -67T plan-3 N20 0.020 -67T plan-3 N22 0.020 -67T plan-3 N23 0.020 -67T plan-3 N24 0.020 -67T plan-4 C14 0.020 -67T plan-4 C17 0.020 -67T plan-4 H10 0.020 -67T plan-4 N16 0.020 -67T plan-5 C19 0.020 -67T plan-5 H11 0.020 -67T plan-5 H12 0.020 -67T plan-5 N23 0.020 -67T plan-6 C21 0.020 -67T plan-6 H13 0.020 -67T plan-6 H14 0.020 -67T plan-6 N24 0.020 +67T plan-1 C03 0.020 +67T plan-1 C04 0.020 +67T plan-1 C05 0.020 +67T plan-1 C06 0.020 +67T plan-1 C08 0.020 +67T plan-1 C10 0.020 +67T plan-1 C11 0.020 +67T plan-1 C14 0.020 +67T plan-1 N07 0.020 +67T plan-1 N09 0.020 +67T plan-1 O12 0.020 +67T plan-2 C01 0.020 +67T plan-2 C02 0.020 +67T plan-2 C03 0.020 +67T plan-2 C04 0.020 +67T plan-2 C05 0.020 +67T plan-2 C06 0.020 +67T plan-2 C10 0.020 +67T plan-2 CL1 0.020 +67T plan-2 H6 0.020 +67T plan-2 H7 0.020 +67T plan-2 H8 0.020 +67T plan-2 N07 0.020 +67T plan-3 C11 0.020 +67T plan-3 C25 0.020 +67T plan-3 C26 0.020 +67T plan-3 C27 0.020 +67T plan-3 C28 0.020 +67T plan-3 C29 0.020 +67T plan-3 H15 0.020 +67T plan-3 H16 0.020 +67T plan-3 H17 0.020 +67T plan-3 H4 0.020 +67T plan-3 H5 0.020 +67T plan-3 N09 0.020 +67T plan-4 C17 0.020 +67T plan-4 C18 0.020 +67T plan-4 C19 0.020 +67T plan-4 C21 0.020 +67T plan-4 C30 0.020 +67T plan-4 N16 0.020 +67T plan-4 N20 0.020 +67T plan-4 N22 0.020 +67T plan-4 N23 0.020 +67T plan-4 N24 0.020 +67T plan-5 C14 0.020 +67T plan-5 C17 0.020 +67T plan-5 H10 0.020 +67T plan-5 N16 0.020 +67T plan-6 C19 0.020 +67T plan-6 H11 0.020 +67T plan-6 H12 0.020 +67T plan-6 N23 0.020 +67T plan-7 C21 0.020 +67T plan-7 H13 0.020 +67T plan-7 H14 0.020 +67T plan-7 N24 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +67T ring-1 C10 YES +67T ring-1 C04 YES +67T ring-1 C05 YES +67T ring-1 N07 YES +67T ring-1 C08 YES +67T ring-1 N09 YES +67T ring-2 C01 YES +67T ring-2 C02 YES +67T ring-2 C03 YES +67T ring-2 C04 YES +67T ring-2 C05 YES +67T ring-2 C06 YES +67T ring-3 C26 YES +67T ring-3 C28 YES +67T ring-3 C11 YES +67T ring-3 C25 YES +67T ring-3 C27 YES +67T ring-3 C29 YES +67T ring-4 C17 YES +67T ring-4 C21 YES +67T ring-4 C18 YES +67T ring-4 C19 YES +67T ring-4 N20 YES +67T ring-4 N22 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -67T SMILES ACDLabs 12.01 C2(=O)c1c(cccc1Cl)N=C(N2c3ccccc3)C(C)Nc4c(C#N)c(nc(n4)N)N -67T InChI InChI 1.03 InChI=1S/C21H17ClN8O/c1-11(26-18-13(10-23)17(24)28-21(25)29-18)19-27-15-9-5-8-14(22)16(15)20(31)30(19)12-6-3-2-4-7-12/h2-9,11H,1H3,(H5,24,25,26,28,29)/t11-/m0/s1 -67T InChIKey InChI 1.03 QQBVZBSMGUVONA-NSHDSACASA-N -67T SMILES_CANONICAL CACTVS 3.385 C[C@H](Nc1nc(N)nc(N)c1C#N)C2=Nc3cccc(Cl)c3C(=O)N2c4ccccc4 -67T SMILES CACTVS 3.385 C[CH](Nc1nc(N)nc(N)c1C#N)C2=Nc3cccc(Cl)c3C(=O)N2c4ccccc4 -67T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 C[C@@H](C1=Nc2cccc(c2C(=O)N1c3ccccc3)Cl)Nc4c(c(nc(n4)N)N)C#N -67T SMILES "OpenEye OEToolkits" 2.0.4 CC(C1=Nc2cccc(c2C(=O)N1c3ccccc3)Cl)Nc4c(c(nc(n4)N)N)C#N +67T SMILES ACDLabs 12.01 "C2(=O)c1c(cccc1Cl)N=C(N2c3ccccc3)C(C)Nc4c(C#N)c(nc(n4)N)N" +67T InChI InChI 1.03 "InChI=1S/C21H17ClN8O/c1-11(26-18-13(10-23)17(24)28-21(25)29-18)19-27-15-9-5-8-14(22)16(15)20(31)30(19)12-6-3-2-4-7-12/h2-9,11H,1H3,(H5,24,25,26,28,29)/t11-/m0/s1" +67T InChIKey InChI 1.03 QQBVZBSMGUVONA-NSHDSACASA-N +67T SMILES_CANONICAL CACTVS 3.385 "C[C@H](Nc1nc(N)nc(N)c1C#N)C2=Nc3cccc(Cl)c3C(=O)N2c4ccccc4" +67T SMILES CACTVS 3.385 "C[CH](Nc1nc(N)nc(N)c1C#N)C2=Nc3cccc(Cl)c3C(=O)N2c4ccccc4" +67T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@@H](C1=Nc2cccc(c2C(=O)N1c3ccccc3)Cl)Nc4c(c(nc(n4)N)N)C#N" +67T SMILES "OpenEye OEToolkits" 2.0.4 "CC(C1=Nc2cccc(c2C(=O)N1c3ccccc3)Cl)Nc4c(c(nc(n4)N)N)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -67T acedrg 243 "dictionary generator" -67T acedrg_database 11 "data source" -67T rdkit 2017.03.2 "Chemoinformatics tool" -67T refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +67T acedrg 326 "dictionary generator" +67T acedrg_database 12 "data source" +67T rdkit 2023.03.3 "Chemoinformatics tool" +67T servalcat 0.4.120 'optimization tool' diff --git a/6/68E.cif b/6/68E.cif index fb4a9127f..2a0fa9406 100644 --- a/6/68E.cif +++ b/6/68E.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,140 +7,201 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -68E 68E 5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-4-methoxy-2-methyl-N-[(quinolin-8-yl)sulfonyl]benzamide NON-POLYMER 54 34 . -# +68E 68E "5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-4-methoxy-2-methyl-N-[(quinolin-8-yl)sulfonyl]benzamide" NON-POLYMER 54 34 . + data_comp_68E -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -68E C1 C CR6 0 18.053 60.001 10.835 -68E C2 C CR16 0 18.010 60.225 12.209 -68E C3 C CR6 0 17.853 61.510 12.716 -68E O1 O OH1 0 22.292 58.564 3.572 -68E O2 O O 0 18.457 64.801 12.220 -68E O3 O O 0 16.203 66.732 12.395 -68E C11 C CR5 0 18.801 60.399 6.220 -68E C12 C CSP 0 19.659 60.082 5.127 -68E C13 C CSP 0 20.349 59.751 4.212 -68E C14 C CH2 0 21.182 59.303 3.094 -68E C15 C C 0 17.563 63.990 12.316 -68E C16 C CR6 0 17.040 66.111 14.815 -68E C17 C CR16 0 17.886 67.189 14.737 -68E C18 C CR16 0 18.780 67.477 15.786 -68E C19 C CR16 0 18.824 66.696 16.895 -68E C20 C CR66 0 17.969 65.575 17.016 -68E C21 C CR16 0 17.988 64.739 18.158 -68E C22 C CR16 0 17.141 63.674 18.217 -68E C23 C CR16 0 16.270 63.440 17.133 -68E C24 C CR66 0 17.057 65.266 15.966 -68E O4 O O 0 14.608 65.716 13.964 -68E S1 S S3 0 15.940 65.808 13.453 -68E N1 N NRD6 0 16.214 64.192 16.044 -68E N N NH1 0 16.334 64.309 12.881 -68E C5 C CR6 0 17.734 62.586 11.822 -68E C4 C CH3 0 17.812 61.689 14.212 -68E C6 C CR16 0 17.779 62.363 10.446 -68E C7 C CR6 0 17.939 61.079 9.935 -68E O O O2 0 18.209 58.740 10.333 -68E C C CH3 0 17.121 57.829 10.460 -68E C8 C CR5 0 17.979 60.870 8.485 -68E S S S2 0 19.432 60.496 7.757 -68E C10 C CR15 0 17.435 60.658 6.241 -68E C9 C CR15 0 16.962 60.931 7.556 -68E H1 H H 0 18.089 59.496 12.807 -68E H2 H H 0 22.618 58.110 2.933 -68E H3 H H 0 20.645 58.735 2.486 -68E H4 H H 0 21.505 60.089 2.585 -68E H5 H H 0 17.872 67.744 13.977 -68E H6 H H 0 19.349 68.216 15.716 -68E H7 H H 0 19.428 66.903 17.588 -68E H8 H H 0 18.581 64.921 18.867 -68E H9 H H 0 17.136 63.104 18.967 -68E H10 H H 0 15.688 62.700 17.184 -68E H11 H H 0 15.730 63.737 12.955 -68E H12 H H 0 17.945 60.835 14.655 -68E H13 H H 0 16.949 62.051 14.470 -68E H14 H H 0 18.512 62.303 14.486 -68E H15 H H 0 17.700 63.087 9.859 -68E H16 H H 0 16.333 58.202 10.031 -68E H17 H H 0 16.936 57.675 11.400 -68E H18 H H 0 17.353 56.988 10.033 -68E H19 H H 0 16.890 60.653 5.470 -68E H20 H H 0 16.064 61.128 7.760 +68E C1 C1 C CR6 0 17.740 60.105 10.712 +68E C2 C2 C CR16 0 17.429 60.273 12.062 +68E C3 C3 C CR6 0 17.251 61.529 12.628 +68E O1 O1 O OH1 0 21.956 57.901 3.351 +68E O2 O2 O O 0 18.025 64.963 12.014 +68E O3 O3 O O 0 15.920 66.856 12.652 +68E C11 C4 C CR5 0 19.059 60.475 6.150 +68E C12 C5 C CSP 0 19.652 59.787 5.050 +68E C13 C6 C CSP 0 20.145 59.211 4.124 +68E C14 C7 C CH2 0 20.745 58.511 2.987 +68E C15 C8 C C 0 17.229 64.077 12.332 +68E C16 C9 C CR6 0 16.996 66.125 14.933 +68E C17 C10 C CR16 0 17.902 67.140 14.791 +68E C18 C11 C CR16 0 18.893 67.352 15.765 +68E C19 C12 C CR16 0 18.971 66.557 16.860 +68E C20 C13 C CR66 0 18.054 65.499 17.042 +68E C21 C14 C CR16 0 18.105 64.652 18.170 +68E C22 C15 C CR16 0 17.195 63.652 18.286 +68E C23 C16 C CR16 0 16.231 63.495 17.278 +68E C24 C17 C CR66 0 17.047 65.268 16.072 +68E O4 O4 O O 0 14.485 65.793 14.338 +68E S1 S1 S S3 0 15.754 65.879 13.685 +68E N1 N1 N N20 0 16.141 64.257 16.205 +68E N N2 N NH1 0 16.066 64.398 13.028 +68E C5 C18 C CR6 0 17.336 62.663 11.804 +68E C4 C19 C CH3 0 16.931 61.578 14.112 +68E C6 C20 C CR16 0 17.708 62.503 10.472 +68E C7 C21 C CR6 0 17.898 61.240 9.895 +68E O O5 O O 0 17.923 58.896 10.083 +68E C C22 C CH3 0 17.834 57.634 10.759 +68E C8 C23 C CR5 0 18.198 61.138 8.441 +68E S S2 S S2 0 19.090 59.830 7.749 +68E C10 C24 C CR15 0 18.405 61.687 6.163 +68E C9 C25 C CR15 0 17.953 62.072 7.437 +68E H1 H1 H H 0 17.335 59.518 12.620 +68E H2 H2 H H 0 22.259 57.514 2.662 +68E H3 H3 H H 0 20.116 57.821 2.654 +68E H4 H4 H H 0 20.908 59.154 2.251 +68E H5 H5 H H 0 17.867 67.702 14.042 +68E H6 H6 H H 0 19.506 68.051 15.656 +68E H7 H7 H H 0 19.640 66.713 17.502 +68E H8 H8 H H 0 18.763 64.781 18.830 +68E H9 H9 H H 0 17.209 63.074 19.028 +68E H10 H10 H H 0 15.605 62.797 17.370 +68E H11 H11 H H 0 15.430 63.858 13.099 +68E H12 H12 H H 0 17.006 60.692 14.508 +68E H13 H13 H H 0 16.027 61.908 14.242 +68E H14 H14 H H 0 17.557 62.174 14.557 +68E H15 H15 H H 0 17.786 63.272 9.929 +68E H16 H16 H H 0 18.492 57.599 11.472 +68E H17 H17 H H 0 18.008 56.919 10.126 +68E H18 H18 H H 0 16.944 57.525 11.131 +68E H19 H19 H H 0 18.284 62.206 5.388 +68E H20 H20 H H 0 17.477 62.873 7.588 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +68E C1 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(OC){1|C<4>,1|H<1>,1|S<2>,2|C<3>} +68E C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){3|C<3>} +68E C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<3>,1|H<1>,1|O<2>} +68E O1 O(CCHH)(H) +68E O2 O(CC[6a]N) +68E O3 O(SC[6a]NO) +68E C11 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<3>,1|H<1>} +68E C12 C(C[5a]C[5a]S[5a])(CC) +68E C13 C(CC[5a])(CHHO) +68E C14 C(CC)(OH)(H)2 +68E C15 C(C[6a]C[6a]2)(NHS)(O) +68E C16 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SNOO){1|H<1>,3|C<3>} +68E C17 C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +68E C18 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|S<4>,2|C<3>} +68E C19 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +68E C20 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{1|S<4>,2|C<3>,2|H<1>} +68E C21 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +68E C22 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +68E C23 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +68E C24 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)(N[6a]C[6a]){2|C<3>,4|H<1>} +68E O4 O(SC[6a]NO) +68E S1 S(C[6a]C[6a,6a]C[6a])(NCH)(O)2 +68E N1 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|H<1>,1|S<4>,3|C<3>} +68E N N(SC[6a]OO)(CC[6a]O)(H) +68E C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CNO){1|H<1>,2|C<3>} +68E C4 C(C[6a]C[6a]2)(H)3 +68E C6 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|C<4>,1|O<2>,1|S<2>,2|C<3>} +68E C7 C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|H<1>,4|C<3>} +68E O O(C[6a]C[6a]2)(CH3) +68E C C(OC[6a])(H)3 +68E C8 C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<2>,1|O<2>,2|C<3>,2|H<1>} +68E S S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>} +68E C10 C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>} +68E C9 C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<2>,2|C<3>} +68E H1 H(C[6a]C[6a]2) +68E H2 H(OC) +68E H3 H(CCHO) +68E H4 H(CCHO) +68E H5 H(C[6a]C[6a]2) +68E H6 H(C[6a]C[6a]2) +68E H7 H(C[6a]C[6a,6a]C[6a]) +68E H8 H(C[6a]C[6a,6a]C[6a]) +68E H9 H(C[6a]C[6a]2) +68E H10 H(C[6a]C[6a]N[6a]) +68E H11 H(NCS) +68E H12 H(CC[6a]HH) +68E H13 H(CC[6a]HH) +68E H14 H(CC[6a]HH) +68E H15 H(C[6a]C[6a]2) +68E H16 H(CHHO) +68E H17 H(CHHO) +68E H18 H(CHHO) +68E H19 H(C[5a]C[5a]2) +68E H20 H(C[5a]C[5a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -68E O1 C14 SINGLE n 1.417 0.0200 1.417 0.0200 -68E C13 C14 SINGLE n 1.464 0.0100 1.464 0.0100 -68E C12 C13 TRIPLE n 1.192 0.0100 1.192 0.0100 -68E C11 C12 SINGLE n 1.425 0.0114 1.425 0.0114 -68E C11 C10 DOUBLE y 1.385 0.0125 1.385 0.0125 -68E C11 S SINGLE y 1.695 0.0200 1.695 0.0200 -68E C10 C9 SINGLE y 1.401 0.0152 1.401 0.0152 -68E C8 C9 DOUBLE y 1.363 0.0200 1.363 0.0200 -68E C8 S SINGLE y 1.695 0.0200 1.695 0.0200 -68E C7 C8 SINGLE n 1.464 0.0100 1.464 0.0100 -68E C6 C7 SINGLE y 1.388 0.0100 1.388 0.0100 -68E C1 C7 DOUBLE y 1.404 0.0100 1.404 0.0100 -68E C1 O SINGLE n 1.365 0.0100 1.365 0.0100 -68E O C SINGLE n 1.424 0.0117 1.424 0.0117 -68E C5 C6 DOUBLE y 1.390 0.0100 1.390 0.0100 -68E C1 C2 SINGLE y 1.390 0.0100 1.390 0.0100 -68E C15 C5 SINGLE n 1.496 0.0100 1.496 0.0100 -68E C3 C5 SINGLE y 1.398 0.0100 1.398 0.0100 -68E C2 C3 DOUBLE y 1.385 0.0100 1.385 0.0100 -68E O2 C15 DOUBLE n 1.210 0.0100 1.210 0.0100 -68E C15 N SINGLE n 1.387 0.0100 1.387 0.0100 -68E C3 C4 SINGLE n 1.505 0.0100 1.505 0.0100 -68E O3 S1 DOUBLE n 1.429 0.0100 1.429 0.0100 -68E S1 N SINGLE n 1.650 0.0100 1.650 0.0100 -68E O4 S1 DOUBLE n 1.429 0.0100 1.429 0.0100 -68E C16 S1 SINGLE n 1.772 0.0100 1.772 0.0100 -68E C16 C17 DOUBLE y 1.367 0.0100 1.367 0.0100 -68E C16 C24 SINGLE y 1.422 0.0100 1.422 0.0100 -68E C17 C18 SINGLE y 1.404 0.0100 1.404 0.0100 -68E C24 N1 DOUBLE y 1.363 0.0100 1.363 0.0100 -68E C23 N1 SINGLE y 1.319 0.0100 1.319 0.0100 -68E C20 C24 SINGLE y 1.420 0.0100 1.420 0.0100 -68E C18 C19 DOUBLE y 1.354 0.0106 1.354 0.0106 -68E C22 C23 DOUBLE y 1.406 0.0100 1.406 0.0100 -68E C19 C20 SINGLE y 1.413 0.0100 1.413 0.0100 -68E C20 C21 DOUBLE y 1.413 0.0100 1.413 0.0100 -68E C21 C22 SINGLE y 1.358 0.0112 1.358 0.0112 -68E C2 H1 SINGLE n 1.082 0.0130 0.946 0.0100 -68E O1 H2 SINGLE n 0.970 0.0120 0.848 0.0200 -68E C14 H3 SINGLE n 1.089 0.0100 0.990 0.0100 -68E C14 H4 SINGLE n 1.089 0.0100 0.990 0.0100 -68E C17 H5 SINGLE n 1.082 0.0130 0.942 0.0145 -68E C18 H6 SINGLE n 1.082 0.0130 0.935 0.0125 -68E C19 H7 SINGLE n 1.082 0.0130 0.942 0.0169 -68E C21 H8 SINGLE n 1.082 0.0130 0.942 0.0169 -68E C22 H9 SINGLE n 1.082 0.0130 0.942 0.0187 -68E C23 H10 SINGLE n 1.082 0.0130 0.943 0.0200 -68E N H11 SINGLE n 1.016 0.0100 0.834 0.0200 -68E C4 H12 SINGLE n 1.089 0.0100 0.971 0.0135 -68E C4 H13 SINGLE n 1.089 0.0100 0.971 0.0135 -68E C4 H14 SINGLE n 1.089 0.0100 0.971 0.0135 -68E C6 H15 SINGLE n 1.082 0.0130 0.935 0.0100 -68E C H16 SINGLE n 1.089 0.0100 0.971 0.0157 -68E C H17 SINGLE n 1.089 0.0100 0.971 0.0157 -68E C H18 SINGLE n 1.089 0.0100 0.971 0.0157 -68E C10 H19 SINGLE n 1.082 0.0130 0.944 0.0130 -68E C9 H20 SINGLE n 1.082 0.0130 0.942 0.0154 +68E O1 C14 SINGLE n 1.404 0.0200 1.404 0.0200 +68E C13 C14 SINGLE n 1.464 0.0100 1.464 0.0100 +68E C12 C13 TRIPLE n 1.196 0.0100 1.196 0.0100 +68E C11 C12 SINGLE n 1.427 0.0100 1.427 0.0100 +68E C11 C10 DOUBLE y 1.374 0.0200 1.374 0.0200 +68E C11 S SINGLE y 1.728 0.0100 1.728 0.0100 +68E C10 C9 SINGLE y 1.401 0.0100 1.401 0.0100 +68E C8 C9 DOUBLE y 1.373 0.0200 1.373 0.0200 +68E C8 S SINGLE y 1.727 0.0100 1.727 0.0100 +68E C7 C8 SINGLE n 1.477 0.0100 1.477 0.0100 +68E C6 C7 SINGLE y 1.398 0.0108 1.398 0.0108 +68E C1 C7 DOUBLE y 1.400 0.0100 1.400 0.0100 +68E C1 O SINGLE n 1.365 0.0100 1.365 0.0100 +68E O C SINGLE n 1.424 0.0142 1.424 0.0142 +68E C5 C6 DOUBLE y 1.393 0.0108 1.393 0.0108 +68E C1 C2 SINGLE y 1.387 0.0100 1.387 0.0100 +68E C15 C5 SINGLE n 1.505 0.0100 1.505 0.0100 +68E C3 C5 SINGLE y 1.399 0.0100 1.399 0.0100 +68E C2 C3 DOUBLE y 1.387 0.0100 1.387 0.0100 +68E O2 C15 DOUBLE n 1.230 0.0143 1.230 0.0143 +68E C15 N SINGLE n 1.386 0.0100 1.386 0.0100 +68E C3 C4 SINGLE n 1.510 0.0142 1.510 0.0142 +68E O3 S1 DOUBLE n 1.430 0.0100 1.430 0.0100 +68E S1 N SINGLE n 1.642 0.0161 1.642 0.0161 +68E O4 S1 DOUBLE n 1.430 0.0100 1.430 0.0100 +68E C16 S1 SINGLE n 1.772 0.0100 1.772 0.0100 +68E C16 C17 DOUBLE y 1.366 0.0100 1.366 0.0100 +68E C16 C24 SINGLE y 1.424 0.0100 1.424 0.0100 +68E C17 C18 SINGLE y 1.405 0.0100 1.405 0.0100 +68E C24 N1 DOUBLE y 1.363 0.0100 1.363 0.0100 +68E C23 N1 SINGLE y 1.317 0.0100 1.317 0.0100 +68E C20 C24 SINGLE y 1.419 0.0100 1.419 0.0100 +68E C18 C19 DOUBLE y 1.355 0.0100 1.355 0.0100 +68E C22 C23 DOUBLE y 1.402 0.0103 1.402 0.0103 +68E C19 C20 SINGLE y 1.413 0.0100 1.413 0.0100 +68E C20 C21 DOUBLE y 1.413 0.0100 1.413 0.0100 +68E C21 C22 SINGLE y 1.357 0.0130 1.357 0.0130 +68E C2 H1 SINGLE n 1.085 0.0150 0.945 0.0144 +68E O1 H2 SINGLE n 0.972 0.0180 0.846 0.0200 +68E C14 H3 SINGLE n 1.092 0.0100 0.991 0.0199 +68E C14 H4 SINGLE n 1.092 0.0100 0.991 0.0199 +68E C17 H5 SINGLE n 1.085 0.0150 0.939 0.0171 +68E C18 H6 SINGLE n 1.085 0.0150 0.936 0.0133 +68E C19 H7 SINGLE n 1.085 0.0150 0.941 0.0175 +68E C21 H8 SINGLE n 1.085 0.0150 0.941 0.0175 +68E C22 H9 SINGLE n 1.085 0.0150 0.941 0.0183 +68E C23 H10 SINGLE n 1.085 0.0150 0.942 0.0200 +68E N H11 SINGLE n 1.013 0.0120 0.839 0.0200 +68E C4 H12 SINGLE n 1.092 0.0100 0.972 0.0144 +68E C4 H13 SINGLE n 1.092 0.0100 0.972 0.0144 +68E C4 H14 SINGLE n 1.092 0.0100 0.972 0.0144 +68E C6 H15 SINGLE n 1.085 0.0150 0.946 0.0200 +68E C H16 SINGLE n 1.092 0.0100 0.971 0.0159 +68E C H17 SINGLE n 1.092 0.0100 0.971 0.0159 +68E C H18 SINGLE n 1.092 0.0100 0.971 0.0159 +68E C10 H19 SINGLE n 1.085 0.0150 0.941 0.0165 +68E C9 H20 SINGLE n 1.085 0.0150 0.944 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -149,99 +209,100 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -68E C7 C1 O 117.444 1.92 -68E C7 C1 C2 120.536 1.50 -68E O C1 C2 122.020 3.00 -68E C1 C2 C3 120.541 1.50 -68E C1 C2 H1 120.143 1.50 -68E C3 C2 H1 119.316 1.50 -68E C5 C3 C2 119.187 1.50 -68E C5 C3 C4 122.458 1.50 -68E C2 C3 C4 118.355 1.50 -68E C14 O1 H2 109.016 3.00 -68E C12 C11 C10 130.597 1.50 -68E C12 C11 S 121.012 3.00 -68E C10 C11 S 108.391 3.00 -68E C13 C12 C11 177.524 1.50 -68E C14 C13 C12 180.000 3.00 -68E O1 C14 C13 109.984 1.89 -68E O1 C14 H3 109.175 1.50 -68E O1 C14 H4 109.175 1.50 -68E C13 C14 H3 109.370 1.50 -68E C13 C14 H4 109.370 1.50 -68E H3 C14 H4 108.291 1.50 -68E C5 C15 O2 121.714 1.50 -68E C5 C15 N 116.771 1.50 -68E O2 C15 N 121.515 1.50 -68E S1 C16 C17 117.702 1.50 -68E S1 C16 C24 121.379 1.50 -68E C17 C16 C24 120.919 1.50 -68E C16 C17 C18 120.399 1.50 -68E C16 C17 H5 119.794 1.50 -68E C18 C17 H5 119.806 1.50 -68E C17 C18 C19 120.509 1.50 -68E C17 C18 H6 119.700 1.50 -68E C19 C18 H6 119.791 1.50 -68E C18 C19 C20 120.403 1.50 -68E C18 C19 H7 119.719 1.50 -68E C20 C19 H7 119.878 1.50 -68E C24 C20 C19 119.435 1.50 -68E C24 C20 C21 119.018 1.50 -68E C19 C20 C21 121.547 1.50 -68E C20 C21 C22 119.466 1.50 -68E C20 C21 H8 120.017 1.50 -68E C22 C21 H8 120.518 1.50 -68E C23 C22 C21 118.519 1.50 -68E C23 C22 H9 120.601 1.50 -68E C21 C22 H9 120.881 1.50 -68E N1 C23 C22 123.839 1.50 -68E N1 C23 H10 117.858 1.50 -68E C22 C23 H10 118.303 1.50 -68E C16 C24 N1 119.384 1.50 -68E C16 C24 C20 118.335 1.50 -68E N1 C24 C20 122.281 1.50 -68E O3 S1 N 106.615 2.76 -68E O3 S1 O4 118.871 1.50 -68E O3 S1 C16 108.126 1.82 -68E N S1 O4 106.615 2.76 -68E N S1 C16 105.589 1.50 -68E O4 S1 C16 108.126 1.82 -68E C24 N1 C23 116.877 1.50 -68E C15 N S1 122.988 1.50 -68E C15 N H11 121.370 3.00 -68E S1 N H11 115.641 2.75 -68E C6 C5 C15 119.659 2.89 -68E C6 C5 C3 119.934 1.50 -68E C15 C5 C3 120.407 1.82 -68E C3 C4 H12 109.545 1.50 -68E C3 C4 H13 109.545 1.50 -68E C3 C4 H14 109.545 1.50 -68E H12 C4 H13 109.348 1.50 -68E H12 C4 H14 109.348 1.50 -68E H13 C4 H14 109.348 1.50 -68E C7 C6 C5 120.609 1.50 -68E C7 C6 H15 119.722 1.50 -68E C5 C6 H15 119.670 1.50 -68E C8 C7 C6 120.178 1.61 -68E C8 C7 C1 120.628 1.80 -68E C6 C7 C1 119.194 1.50 -68E C1 O C 117.877 1.50 -68E O C H16 109.428 1.50 -68E O C H17 109.428 1.50 -68E O C H18 109.428 1.50 -68E H16 C H17 109.509 1.50 -68E H16 C H18 109.509 1.50 -68E H17 C H18 109.509 1.50 -68E C9 C8 S 108.391 3.00 -68E C9 C8 C7 131.062 2.36 -68E S C8 C7 120.547 3.00 -68E C11 S C8 108.391 3.00 -68E C11 C10 C9 107.262 1.50 -68E C11 C10 H19 127.270 2.63 -68E C9 C10 H19 125.468 1.50 -68E C10 C9 C8 107.565 1.50 -68E C10 C9 H20 125.833 1.50 -68E C8 C9 H20 126.602 1.50 +68E C7 C1 O 117.302 1.50 +68E C7 C1 C2 120.405 1.50 +68E O C1 C2 122.294 3.00 +68E C1 C2 C3 120.419 1.50 +68E C1 C2 H1 120.192 1.50 +68E C3 C2 H1 119.390 1.50 +68E C5 C3 C2 119.132 1.50 +68E C5 C3 C4 122.458 1.50 +68E C2 C3 C4 118.410 1.96 +68E C14 O1 H2 107.298 3.00 +68E C12 C11 C10 128.849 3.00 +68E C12 C11 S 121.488 3.00 +68E C10 C11 S 109.662 1.50 +68E C13 C12 C11 180.000 3.00 +68E C14 C13 C12 180.000 3.00 +68E O1 C14 C13 110.212 3.00 +68E O1 C14 H3 109.176 1.65 +68E O1 C14 H4 109.176 1.65 +68E C13 C14 H3 109.299 1.50 +68E C13 C14 H4 109.299 1.50 +68E H3 C14 H4 107.686 1.50 +68E C5 C15 O2 123.608 1.50 +68E C5 C15 N 115.291 1.50 +68E O2 C15 N 121.101 1.50 +68E S1 C16 C17 118.795 1.50 +68E S1 C16 C24 120.032 1.50 +68E C17 C16 C24 121.173 1.50 +68E C16 C17 C18 120.227 1.50 +68E C16 C17 H5 119.967 1.50 +68E C18 C17 H5 119.806 1.50 +68E C17 C18 C19 120.449 1.50 +68E C17 C18 H6 119.727 1.50 +68E C19 C18 H6 119.824 1.50 +68E C18 C19 C20 120.387 1.50 +68E C18 C19 H7 119.717 1.50 +68E C20 C19 H7 119.896 1.50 +68E C24 C20 C19 119.369 1.50 +68E C24 C20 C21 118.977 1.50 +68E C19 C20 C21 121.653 1.50 +68E C20 C21 C22 119.493 1.50 +68E C20 C21 H8 120.042 1.50 +68E C22 C21 H8 120.464 1.50 +68E C23 C22 C21 118.574 1.50 +68E C23 C22 H9 120.606 1.50 +68E C21 C22 H9 120.820 1.50 +68E N1 C23 C22 123.772 1.50 +68E N1 C23 H10 117.895 1.50 +68E C22 C23 H10 118.333 1.50 +68E C16 C24 N1 119.231 1.50 +68E C16 C24 C20 118.395 1.50 +68E N1 C24 C20 122.374 1.50 +68E O3 S1 N 106.751 3.00 +68E O3 S1 O4 118.959 1.50 +68E O3 S1 C16 107.403 1.60 +68E N S1 O4 106.751 3.00 +68E N S1 C16 105.579 1.50 +68E O4 S1 C16 107.403 1.60 +68E C24 N1 C23 116.809 1.50 +68E C15 N S1 123.077 1.50 +68E C15 N H11 121.139 3.00 +68E S1 N H11 115.783 3.00 +68E C6 C5 C15 119.939 3.00 +68E C6 C5 C3 119.831 1.50 +68E C15 C5 C3 120.230 1.50 +68E C3 C4 H12 109.560 1.50 +68E C3 C4 H13 109.560 1.50 +68E C3 C4 H14 109.560 1.50 +68E H12 C4 H13 109.334 1.91 +68E H12 C4 H14 109.334 1.91 +68E H13 C4 H14 109.334 1.91 +68E C7 C6 C5 121.401 1.50 +68E C7 C6 H15 119.307 1.50 +68E C5 C6 H15 119.291 1.50 +68E C8 C7 C6 120.180 1.50 +68E C8 C7 C1 121.007 1.50 +68E C6 C7 C1 118.813 1.50 +68E C1 O C 117.888 1.50 +68E O C H16 109.437 1.50 +68E O C H17 109.437 1.50 +68E O C H18 109.437 1.50 +68E H16 C H17 109.501 1.55 +68E H16 C H18 109.501 1.55 +68E H17 C H18 109.501 1.55 +68E C9 C8 S 110.325 1.50 +68E C9 C8 C7 128.634 1.50 +68E S C8 C7 121.041 2.16 +68E C11 S C8 96.174 1.50 +68E C11 C10 C9 110.862 3.00 +68E C11 C10 H19 124.455 2.02 +68E C9 C10 H19 124.683 1.50 +68E C10 C9 C8 112.976 1.50 +68E C10 C9 H20 123.483 1.50 +68E C8 C9 H20 123.541 1.92 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -252,40 +313,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -68E const_71 O C1 C2 C3 180.000 10.0 2 -68E const_38 O C1 C7 C8 0.000 10.0 2 -68E sp2_sp2_5 C7 C1 O C 180.000 5.0 2 -68E sp2_sp2_13 O2 C15 N S1 0.000 5.0 2 -68E sp2_sp2_9 O2 C15 C5 C6 0.000 5.0 2 -68E const_17 S1 C16 C17 C18 180.000 10.0 2 -68E const_76 S1 C16 C24 N1 0.000 10.0 2 -68E sp2_sp3_13 C17 C16 S1 O3 150.000 10.0 6 -68E const_19 C16 C17 C18 C19 0.000 10.0 2 -68E const_23 C17 C18 C19 C20 0.000 10.0 2 -68E const_27 C18 C19 C20 C24 0.000 10.0 2 -68E const_77 C24 C20 C21 C22 0.000 10.0 2 -68E const_31 C19 C20 C24 C16 0.000 10.0 2 -68E const_63 C20 C21 C22 C23 0.000 10.0 2 -68E const_59 C21 C22 C23 N1 0.000 10.0 2 -68E const_57 C22 C23 N1 C24 0.000 10.0 2 -68E const_56 C16 C24 N1 C23 180.000 10.0 2 -68E const_52 C1 C2 C3 C4 180.000 10.0 2 -68E sp2_sp3_8 C15 N S1 O3 120.000 10.0 6 -68E const_45 C15 C5 C6 C7 180.000 10.0 2 -68E const_40 C5 C6 C7 C8 180.000 10.0 2 -68E sp2_sp2_1 C6 C7 C8 C9 180.000 5.0 2 -68E sp3_sp3_8 H16 C O C1 -60.000 10.0 3 -68E const_50 C4 C3 C5 C15 0.000 10.0 2 -68E sp2_sp3_1 C5 C3 C4 H12 150.000 10.0 6 -68E const_13 C9 C8 S C11 0.000 10.0 2 -68E const_sp2_sp2_9 S C8 C9 C10 0.000 5.0 2 -68E const_sp2_sp2_5 C11 C10 C9 C8 0.000 5.0 2 -68E sp3_sp3_1 C13 C14 O1 H2 180.000 10.0 3 -68E const_68 C12 C11 S C8 180.000 10.0 2 -68E const_sp2_sp2_2 C9 C10 C11 C12 180.000 5.0 2 -68E other_tor_2 C13 C12 C11 C10 90.000 10.0 1 -68E other_tor_1 C11 C12 C13 C14 180.000 10.0 1 -68E sp3_sp3_4 C12 C13 C14 O1 180.000 10.0 3 +68E const_0 O C1 C2 C3 180.000 0.0 1 +68E const_1 O C1 C7 C8 0.000 0.0 1 +68E sp2_sp2_1 C7 C1 O C 180.000 5.0 2 +68E sp2_sp2_2 O2 C15 N S1 0.000 5.0 2 +68E sp2_sp2_3 O2 C15 C5 C6 0.000 5.0 2 +68E const_2 S1 C16 C17 C18 180.000 0.0 1 +68E const_3 S1 C16 C24 N1 0.000 0.0 1 +68E sp2_sp3_1 C17 C16 S1 O3 150.000 20.0 6 +68E const_4 C16 C17 C18 C19 0.000 0.0 1 +68E const_5 C17 C18 C19 C20 0.000 0.0 1 +68E const_6 C18 C19 C20 C24 0.000 0.0 1 +68E const_7 C24 C20 C21 C22 0.000 0.0 1 +68E const_8 C19 C20 C24 C16 0.000 0.0 1 +68E const_9 C20 C21 C22 C23 0.000 0.0 1 +68E const_10 C21 C22 C23 N1 0.000 0.0 1 +68E const_11 C22 C23 N1 C24 0.000 0.0 1 +68E const_12 C16 C24 N1 C23 180.000 0.0 1 +68E const_13 C1 C2 C3 C4 180.000 0.0 1 +68E sp2_sp3_2 C15 N S1 O3 120.000 20.0 6 +68E const_14 C15 C5 C6 C7 180.000 0.0 1 +68E const_15 C5 C6 C7 C8 180.000 0.0 1 +68E sp2_sp2_4 C6 C7 C8 C9 180.000 5.0 2 +68E sp2_sp3_3 H16 C O C1 -60.000 20.0 3 +68E const_16 C4 C3 C5 C15 0.000 0.0 1 +68E sp2_sp3_4 C5 C3 C4 H12 150.000 20.0 6 +68E const_17 C9 C8 S C11 0.000 0.0 1 +68E const_18 S C8 C9 C10 0.000 0.0 1 +68E const_19 C11 C10 C9 C8 0.000 0.0 1 +68E sp3_sp3_1 C13 C14 O1 H2 180.000 10.0 3 +68E const_20 C12 C11 S C8 180.000 0.0 1 +68E const_21 C9 C10 C11 C12 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -294,77 +353,115 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -68E chir_1 S1 O3 O4 N both +68E chir_1 S1 O3 O4 N both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -68E plan-1 C16 0.020 -68E plan-1 C17 0.020 -68E plan-1 C18 0.020 -68E plan-1 C19 0.020 -68E plan-1 C20 0.020 -68E plan-1 C21 0.020 -68E plan-1 C22 0.020 -68E plan-1 C23 0.020 -68E plan-1 C24 0.020 -68E plan-1 H10 0.020 -68E plan-1 H5 0.020 -68E plan-1 H6 0.020 -68E plan-1 H7 0.020 -68E plan-1 H8 0.020 -68E plan-1 H9 0.020 -68E plan-1 N1 0.020 -68E plan-1 S1 0.020 -68E plan-2 C1 0.020 -68E plan-2 C15 0.020 -68E plan-2 C2 0.020 -68E plan-2 C3 0.020 -68E plan-2 C4 0.020 -68E plan-2 C5 0.020 -68E plan-2 C6 0.020 -68E plan-2 C7 0.020 -68E plan-2 C8 0.020 -68E plan-2 H1 0.020 -68E plan-2 H15 0.020 -68E plan-2 O 0.020 -68E plan-3 C10 0.020 -68E plan-3 C11 0.020 -68E plan-3 C12 0.020 -68E plan-3 C7 0.020 -68E plan-3 C8 0.020 -68E plan-3 C9 0.020 -68E plan-3 H19 0.020 -68E plan-3 H20 0.020 -68E plan-3 S 0.020 -68E plan-4 C15 0.020 -68E plan-4 C5 0.020 -68E plan-4 N 0.020 -68E plan-4 O2 0.020 -68E plan-5 C15 0.020 -68E plan-5 H11 0.020 -68E plan-5 N 0.020 -68E plan-5 S1 0.020 +68E plan-1 C1 0.020 +68E plan-1 C15 0.020 +68E plan-1 C2 0.020 +68E plan-1 C3 0.020 +68E plan-1 C4 0.020 +68E plan-1 C5 0.020 +68E plan-1 C6 0.020 +68E plan-1 C7 0.020 +68E plan-1 C8 0.020 +68E plan-1 H1 0.020 +68E plan-1 H15 0.020 +68E plan-1 O 0.020 +68E plan-2 C16 0.020 +68E plan-2 C17 0.020 +68E plan-2 C18 0.020 +68E plan-2 C19 0.020 +68E plan-2 C20 0.020 +68E plan-2 C21 0.020 +68E plan-2 C24 0.020 +68E plan-2 H5 0.020 +68E plan-2 H6 0.020 +68E plan-2 H7 0.020 +68E plan-2 N1 0.020 +68E plan-2 S1 0.020 +68E plan-3 C16 0.020 +68E plan-3 C19 0.020 +68E plan-3 C20 0.020 +68E plan-3 C21 0.020 +68E plan-3 C22 0.020 +68E plan-3 C23 0.020 +68E plan-3 C24 0.020 +68E plan-3 H10 0.020 +68E plan-3 H8 0.020 +68E plan-3 H9 0.020 +68E plan-3 N1 0.020 +68E plan-4 C10 0.020 +68E plan-4 C11 0.020 +68E plan-4 C12 0.020 +68E plan-4 C7 0.020 +68E plan-4 C8 0.020 +68E plan-4 C9 0.020 +68E plan-4 H19 0.020 +68E plan-4 H20 0.020 +68E plan-4 S 0.020 +68E plan-5 C15 0.020 +68E plan-5 C5 0.020 +68E plan-5 N 0.020 +68E plan-5 O2 0.020 +68E plan-6 C15 0.020 +68E plan-6 H11 0.020 +68E plan-6 N 0.020 +68E plan-6 S1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +68E ring-1 C1 YES +68E ring-1 C2 YES +68E ring-1 C3 YES +68E ring-1 C5 YES +68E ring-1 C6 YES +68E ring-1 C7 YES +68E ring-2 C16 YES +68E ring-2 C17 YES +68E ring-2 C18 YES +68E ring-2 C19 YES +68E ring-2 C20 YES +68E ring-2 C24 YES +68E ring-3 C20 YES +68E ring-3 C21 YES +68E ring-3 C22 YES +68E ring-3 C23 YES +68E ring-3 C24 YES +68E ring-3 N1 YES +68E ring-4 C11 YES +68E ring-4 C8 YES +68E ring-4 S YES +68E ring-4 C10 YES +68E ring-4 C9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -68E SMILES ACDLabs 12.01 c3(cc(C)c(C(=O)NS(=O)(c1cccc2cccnc12)=O)cc3c4sc(cc4)C#CCO)OC -68E InChI InChI 1.03 InChI=1S/C25H20N2O5S2/c1-16-14-21(32-2)20(22-11-10-18(33-22)8-5-13-28)15-19(16)25(29)27-34(30,31)23-9-3-6-17-7-4-12-26-24(17)23/h3-4,6-7,9-12,14-15,28H,13H2,1-2H3,(H,27,29) -68E InChIKey InChI 1.03 IGHQXATTWZGDIH-UHFFFAOYSA-N -68E SMILES_CANONICAL CACTVS 3.385 COc1cc(C)c(cc1c2sc(cc2)C#CCO)C(=O)N[S](=O)(=O)c3cccc4cccnc34 -68E SMILES CACTVS 3.385 COc1cc(C)c(cc1c2sc(cc2)C#CCO)C(=O)N[S](=O)(=O)c3cccc4cccnc34 -68E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 Cc1cc(c(cc1C(=O)NS(=O)(=O)c2cccc3c2nccc3)c4ccc(s4)C#CCO)OC -68E SMILES "OpenEye OEToolkits" 2.0.4 Cc1cc(c(cc1C(=O)NS(=O)(=O)c2cccc3c2nccc3)c4ccc(s4)C#CCO)OC +68E SMILES ACDLabs 12.01 "c3(cc(C)c(C(=O)NS(=O)(c1cccc2cccnc12)=O)cc3c4sc(cc4)C#CCO)OC" +68E InChI InChI 1.03 "InChI=1S/C25H20N2O5S2/c1-16-14-21(32-2)20(22-11-10-18(33-22)8-5-13-28)15-19(16)25(29)27-34(30,31)23-9-3-6-17-7-4-12-26-24(17)23/h3-4,6-7,9-12,14-15,28H,13H2,1-2H3,(H,27,29)" +68E InChIKey InChI 1.03 IGHQXATTWZGDIH-UHFFFAOYSA-N +68E SMILES_CANONICAL CACTVS 3.385 "COc1cc(C)c(cc1c2sc(cc2)C#CCO)C(=O)N[S](=O)(=O)c3cccc4cccnc34" +68E SMILES CACTVS 3.385 "COc1cc(C)c(cc1c2sc(cc2)C#CCO)C(=O)N[S](=O)(=O)c3cccc4cccnc34" +68E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1cc(c(cc1C(=O)NS(=O)(=O)c2cccc3c2nccc3)c4ccc(s4)C#CCO)OC" +68E SMILES "OpenEye OEToolkits" 2.0.4 "Cc1cc(c(cc1C(=O)NS(=O)(=O)c2cccc3c2nccc3)c4ccc(s4)C#CCO)OC" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -68E acedrg 243 "dictionary generator" -68E acedrg_database 11 "data source" -68E rdkit 2017.03.2 "Chemoinformatics tool" -68E refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +68E acedrg 326 "dictionary generator" +68E acedrg_database 12 "data source" +68E rdkit 2023.03.3 "Chemoinformatics tool" +68E servalcat 0.4.120 'optimization tool' diff --git a/6/68J.cif b/6/68J.cif index 5377dec9a..d3dc2bd3a 100644 --- a/6/68J.cif +++ b/6/68J.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,199 +7,289 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -68J 68J N-(1-{3-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]prop-2-yn-1-yl}cyclopropyl)-4-fluorobenzamide NON-POLYMER 83 44 . -# +68J 68J "N-(1-{3-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]prop-2-yn-1-yl}cyclopropyl)-4-fluorobenzamide" NON-POLYMER 83 44 . + data_comp_68J -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -68J C16 C CH3 0 15.508 -42.953 11.840 -68J C15 C CT 0 14.147 -42.943 11.147 -68J C17 C CH3 0 13.788 -44.382 10.775 -68J C18 C CH3 0 13.107 -42.419 12.138 -68J C14 C CH2 0 14.257 -42.051 9.890 -68J C13 C CH2 0 12.984 -41.849 9.087 -68J N2 N NH1 0 13.209 -40.999 7.925 -68J C12 C C 0 13.703 -41.405 6.744 -68J O1 O O 0 13.984 -42.581 6.522 -68J C11 C CH2 0 13.920 -40.342 5.693 -68J C10 C CH2 0 15.278 -39.659 5.829 -68J C8 C CR6 0 15.355 -38.698 6.993 -68J C7 C CR6 0 14.963 -37.353 6.843 -68J N1 N NRD6 0 15.020 -36.478 7.860 -68J N3 N NH2 0 14.509 -36.885 5.656 -68J C9 C CR16 0 15.809 -39.137 8.212 -68J C5 C CR66 0 15.885 -38.249 9.310 -68J C6 C CR16 0 16.340 -38.637 10.589 -68J C4 C CR66 0 15.475 -36.907 9.090 -68J C3 C CR16 0 15.537 -35.989 10.163 -68J C2 C CR16 0 15.984 -36.392 11.388 -68J C1 C CR6 0 16.404 -37.733 11.639 -68J C19 C CR6 0 16.889 -38.150 12.998 -68J C24 C CR16 0 15.991 -38.250 14.063 -68J C23 C CR16 0 16.408 -38.631 15.332 -68J C22 C CR16 0 17.737 -38.922 15.565 -68J C21 C CR16 0 18.658 -38.834 14.534 -68J C20 C CR6 0 18.241 -38.448 13.251 -68J C25 C CSP 0 19.202 -38.359 12.186 -68J C26 C CSP 0 20.094 -38.658 11.329 -68J C27 C CH2 0 20.986 -39.158 10.251 -68J C28 C CT 0 20.201 -39.821 9.148 -68J C29 C CH2 0 20.729 -39.797 7.735 -68J C30 C CH2 0 19.504 -39.013 8.082 -68J N4 N NH1 0 19.562 -41.035 9.634 -68J C31 C C 0 20.133 -42.258 9.556 -68J O2 O O 0 21.316 -42.462 9.833 -68J C32 C CR6 0 19.249 -43.387 9.127 -68J C33 C CR16 0 19.311 -44.614 9.786 -68J C34 C CR16 0 18.498 -45.670 9.400 -68J C35 C CR6 0 17.630 -45.477 8.355 -68J F1 F F 0 16.830 -46.510 7.973 -68J C36 C CR16 0 17.534 -44.288 7.678 -68J C37 C CR16 0 18.352 -43.237 8.070 -68J H1 H H 0 15.742 -42.048 12.111 -68J H2 H H 0 16.184 -43.291 11.227 -68J H3 H H 0 15.470 -43.525 12.627 -68J H4 H H 0 14.391 -44.698 10.080 -68J H5 H H 0 12.872 -44.416 10.447 -68J H6 H H 0 13.872 -44.952 11.559 -68J H7 H H 0 13.257 -41.471 12.295 -68J H8 H H 0 13.186 -42.903 12.979 -68J H9 H H 0 12.214 -42.549 11.774 -68J H10 H H 0 14.938 -42.450 9.309 -68J H11 H H 0 14.589 -41.176 10.182 -68J H12 H H 0 12.302 -41.434 9.656 -68J H13 H H 0 12.642 -42.719 8.790 -68J H14 H H 0 13.016 -40.152 8.008 -68J H15 H H 0 13.219 -39.675 5.766 -68J H16 H H 0 13.861 -40.755 4.817 -68J H17 H H 0 15.476 -39.180 4.996 -68J H18 H H 0 15.965 -40.350 5.942 -68J H19 H H 0 14.939 -36.240 5.246 -68J H20 H H 0 13.786 -37.229 5.298 -68J H21 H H 0 16.070 -40.033 8.315 -68J H22 H H 0 16.611 -39.522 10.728 -68J H23 H H 0 15.270 -35.104 10.029 -68J H24 H H 0 16.015 -35.757 12.091 -68J H25 H H 0 15.074 -38.052 13.913 -68J H26 H H 0 15.781 -38.692 16.035 -68J H27 H H 0 18.020 -39.182 16.428 -68J H28 H H 0 19.564 -39.033 14.696 -68J H29 H H 0 21.630 -39.809 10.638 -68J H30 H H 0 21.497 -38.406 9.871 -68J H31 H H 0 21.558 -39.303 7.572 -68J H32 H H 0 20.617 -40.606 7.194 -68J H33 H H 0 19.582 -38.039 8.133 -68J H34 H H 0 18.642 -39.343 7.757 -68J H35 H H 0 18.771 -40.976 9.998 -68J H36 H H 0 19.912 -44.730 10.501 -68J H37 H H 0 18.539 -46.499 9.844 -68J H38 H H 0 16.928 -44.188 6.964 -68J H39 H H 0 18.298 -42.414 7.617 +68J C16 C1 C CH3 0 15.505 -42.540 11.953 +68J C15 C2 C CT 0 14.157 -42.746 11.216 +68J C17 C3 C CH3 0 13.909 -44.273 11.110 +68J C18 C4 C CH3 0 13.037 -42.112 12.077 +68J C14 C5 C CH2 0 14.236 -42.088 9.811 +68J C13 C6 C CH2 0 13.095 -42.155 8.776 +68J N2 N1 N NH1 0 13.369 -41.308 7.621 +68J C12 C7 C C 0 14.090 -41.622 6.528 +68J O1 O1 O O 0 14.578 -42.749 6.364 +68J C11 C8 C CH2 0 14.289 -40.536 5.489 +68J C10 C9 C CH2 0 15.483 -39.624 5.780 +68J C8 C10 C CR6 0 15.319 -38.730 6.994 +68J C7 C11 C CR6 0 14.581 -37.520 6.934 +68J N1 N2 N N20 0 14.448 -36.749 8.008 +68J N3 N3 N NH2 0 13.974 -37.066 5.815 +68J C9 C12 C CR16 0 15.897 -39.100 8.178 +68J C5 C13 C CR66 0 15.769 -38.300 9.329 +68J C6 C14 C CR16 0 16.339 -38.633 10.577 +68J C4 C15 C CR66 0 15.024 -37.112 9.202 +68J C3 C16 C CR16 0 14.872 -36.282 10.329 +68J C2 C17 C CR16 0 15.423 -36.636 11.526 +68J C1 C18 C CR6 0 16.238 -37.796 11.680 +68J C19 C19 C CR6 0 16.810 -38.206 13.004 +68J C24 C20 C CR16 0 16.050 -38.029 14.164 +68J C23 C21 C CR16 0 16.530 -38.372 15.417 +68J C22 C22 C CR16 0 17.812 -38.834 15.564 +68J C21 C23 C CR16 0 18.620 -38.976 14.458 +68J C20 C24 C CR6 0 18.152 -38.654 13.178 +68J C25 C25 C CSP 0 19.086 -38.835 12.100 +68J C26 C26 C CSP 0 19.884 -38.993 11.224 +68J C27 C27 C CH2 0 20.884 -39.196 10.169 +68J C28 C28 C CT 0 20.234 -39.588 8.858 +68J C29 C29 C CH2 0 20.857 -39.201 7.539 +68J C30 C30 C CH2 0 19.624 -38.508 7.999 +68J N4 N4 N NH1 0 19.521 -40.866 8.954 +68J C31 C31 C C 0 20.113 -42.105 8.857 +68J O2 O2 O O 0 21.343 -42.198 8.782 +68J C32 C32 C CR6 0 19.239 -43.334 8.887 +68J C33 C33 C CR16 0 19.862 -44.562 9.118 +68J C34 C34 C CR16 0 19.138 -45.740 9.170 +68J C35 C35 C CR6 0 17.784 -45.679 8.999 +68J F1 F1 F F 0 17.068 -46.835 9.050 +68J C36 C36 C CR16 0 17.120 -44.507 8.778 +68J C37 C37 C CR16 0 17.851 -43.332 8.732 +68J H1 H1 H H 0 15.688 -41.586 12.054 +68J H2 H2 H H 0 16.231 -42.948 11.442 +68J H3 H3 H H 0 15.471 -42.951 12.840 +68J H4 H4 H H 0 14.602 -44.685 10.559 +68J H5 H5 H H 0 13.039 -44.443 10.701 +68J H6 H6 H H 0 13.925 -44.679 11.998 +68J H7 H7 H H 0 12.168 -42.264 11.659 +68J H8 H8 H H 0 13.184 -41.150 12.159 +68J H9 H9 H H 0 13.032 -42.509 12.970 +68J H10 H10 H H 0 14.430 -41.150 9.965 +68J H11 H11 H H 0 15.026 -42.457 9.388 +68J H12 H12 H H 0 12.979 -43.079 8.475 +68J H13 H13 H H 0 12.258 -41.863 9.191 +68J H14 H14 H H 0 13.014 -40.508 7.669 +68J H15 H15 H H 0 14.424 -40.960 4.626 +68J H16 H16 H H 0 13.484 -39.997 5.439 +68J H17 H17 H H 0 15.652 -39.066 4.991 +68J H18 H18 H H 0 16.281 -40.186 5.897 +68J H19 H19 H H 0 13.548 -36.301 5.857 +68J H20 H20 H H 0 13.979 -37.500 5.061 +68J H21 H21 H H 0 16.387 -39.905 8.224 +68J H22 H22 H H 0 16.836 -39.425 10.649 +68J H23 H23 H H 0 14.376 -35.484 10.258 +68J H24 H24 H H 0 15.318 -36.047 12.255 +68J H25 H25 H H 0 15.153 -37.733 14.086 +68J H26 H26 H H 0 15.976 -38.275 16.174 +68J H27 H27 H H 0 18.142 -39.054 16.421 +68J H28 H28 H H 0 19.502 -39.293 14.564 +68J H29 H29 H H 0 21.401 -38.368 10.050 +68J H30 H30 H H 0 21.502 -39.906 10.444 +68J H31 H31 H H 0 20.774 -39.823 6.798 +68J H32 H32 H H 0 21.688 -38.698 7.554 +68J H33 H33 H H 0 19.709 -37.584 8.288 +68J H34 H34 H H 0 18.796 -38.710 7.535 +68J H35 H35 H H 0 18.673 -40.814 9.121 +68J H36 H36 H H 0 20.795 -44.598 9.236 +68J H37 H37 H H 0 19.567 -46.564 9.321 +68J H38 H38 H H 0 16.185 -44.498 8.663 +68J H39 H39 H H 0 17.398 -42.525 8.572 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +68J C16 C(CC3)(H)3 +68J C15 C(CCHH)(CH3)3 +68J C17 C(CC3)(H)3 +68J C18 C(CC3)(H)3 +68J C14 C(CHHN)(CC3)(H)2 +68J C13 C(CCHH)(NCH)(H)2 +68J N2 N(CCHH)(CCO)(H) +68J C12 C(CCHH)(NCH)(O) +68J O1 O(CCN) +68J C11 C(CC[6a]HH)(CNO)(H)2 +68J C10 C(C[6a]C[6a]2)(CCHH)(H)2 +68J C8 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]N)(CCHH){2|C<3>} +68J C7 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(NHH){1|H<1>,2|C<3>} +68J N1 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N){1|C<4>,1|H<1>,3|C<3>} +68J N3 N(C[6a]C[6a]N[6a])(H)2 +68J C9 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +68J C5 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{1|C<4>,1|H<1>,3|C<3>} +68J C6 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(H){1|N<2>,2|H<1>,4|C<3>} +68J C4 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|N<3>,2|C<3>,3|H<1>} +68J C3 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){4|C<3>} +68J C2 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(H){1|H<1>,1|N<2>,3|C<3>} +68J C1 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,2|H<1>,4|C<3>} +68J C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){3|C<3>,4|H<1>} +68J C24 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +68J C23 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +68J C22 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +68J C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +68J C20 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CC){2|H<1>,3|C<3>} +68J C25 C(C[6a]C[6a]2)(CC) +68J C26 C(CC[3]HH)(CC[6a]) +68J C27 C(C[3]C[3]2N)(CC)(H)2 +68J C28 C[3](C[3]C[3]HH)2(CCHH)(NCH) +68J C29 C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2 +68J C30 C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2 +68J N4 N(C[3]C[3]2C)(CC[6a]O)(H) +68J C31 C(C[6a]C[6a]2)(NC[3]H)(O) +68J O2 O(CC[6a]N) +68J C32 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +68J C33 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|H<1>} +68J C34 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +68J C35 C[6a](C[6a]C[6a]H)2(F){1|C<3>,2|H<1>} +68J F1 F(C[6a]C[6a]2) +68J C36 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +68J C37 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|H<1>} +68J H1 H(CCHH) +68J H2 H(CCHH) +68J H3 H(CCHH) +68J H4 H(CCHH) +68J H5 H(CCHH) +68J H6 H(CCHH) +68J H7 H(CCHH) +68J H8 H(CCHH) +68J H9 H(CCHH) +68J H10 H(CCCH) +68J H11 H(CCCH) +68J H12 H(CCHN) +68J H13 H(CCHN) +68J H14 H(NCC) +68J H15 H(CCCH) +68J H16 H(CCCH) +68J H17 H(CC[6a]CH) +68J H18 H(CC[6a]CH) +68J H19 H(NC[6a]H) +68J H20 H(NC[6a]H) +68J H21 H(C[6a]C[6a,6a]C[6a]) +68J H22 H(C[6a]C[6a,6a]C[6a]) +68J H23 H(C[6a]C[6a,6a]C[6a]) +68J H24 H(C[6a]C[6a]2) +68J H25 H(C[6a]C[6a]2) +68J H26 H(C[6a]C[6a]2) +68J H27 H(C[6a]C[6a]2) +68J H28 H(C[6a]C[6a]2) +68J H29 H(CC[3]CH) +68J H30 H(CC[3]CH) +68J H31 H(C[3]C[3]2H) +68J H32 H(C[3]C[3]2H) +68J H33 H(C[3]C[3]2H) +68J H34 H(C[3]C[3]2H) +68J H35 H(NC[3]C) +68J H36 H(C[6a]C[6a]2) +68J H37 H(C[6a]C[6a]2) +68J H38 H(C[6a]C[6a]2) +68J H39 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -68J C35 F1 SINGLE n 1.361 0.0100 1.361 0.0100 -68J C35 C36 DOUBLE y 1.368 0.0100 1.368 0.0100 -68J C34 C35 SINGLE y 1.368 0.0100 1.368 0.0100 -68J C36 C37 SINGLE y 1.384 0.0100 1.384 0.0100 -68J C33 C34 DOUBLE y 1.384 0.0100 1.384 0.0100 -68J C32 C37 DOUBLE y 1.390 0.0100 1.390 0.0100 -68J C32 C33 SINGLE y 1.390 0.0100 1.390 0.0100 -68J C31 C32 SINGLE n 1.495 0.0106 1.495 0.0106 -68J C31 O2 DOUBLE n 1.230 0.0114 1.230 0.0114 -68J N4 C31 SINGLE n 1.343 0.0186 1.343 0.0186 -68J C7 N3 SINGLE n 1.353 0.0118 1.353 0.0118 -68J C28 N4 SINGLE n 1.447 0.0200 1.447 0.0200 -68J C7 N1 SINGLE y 1.327 0.0145 1.327 0.0145 -68J C8 C7 DOUBLE y 1.395 0.0126 1.395 0.0126 -68J C28 C29 SINGLE n 1.507 0.0132 1.507 0.0132 -68J C28 C30 SINGLE n 1.507 0.0132 1.507 0.0132 -68J C27 C28 SINGLE n 1.501 0.0145 1.501 0.0145 -68J C11 C10 SINGLE n 1.524 0.0200 1.524 0.0200 -68J C10 C8 SINGLE n 1.509 0.0100 1.509 0.0100 -68J N1 C4 DOUBLE y 1.375 0.0112 1.375 0.0112 -68J C29 C30 SINGLE n 1.491 0.0140 1.491 0.0140 -68J C12 C11 SINGLE n 1.508 0.0116 1.508 0.0116 -68J C8 C9 SINGLE y 1.369 0.0106 1.369 0.0106 -68J C26 C27 SINGLE n 1.466 0.0185 1.466 0.0185 -68J C4 C3 SINGLE y 1.410 0.0100 1.410 0.0100 -68J C5 C4 SINGLE y 1.416 0.0100 1.416 0.0100 -68J C3 C2 DOUBLE y 1.361 0.0100 1.361 0.0100 -68J C9 C5 DOUBLE y 1.414 0.0100 1.414 0.0100 -68J N2 C12 SINGLE n 1.337 0.0118 1.337 0.0118 -68J C12 O1 DOUBLE n 1.229 0.0102 1.229 0.0102 -68J C13 N2 SINGLE n 1.456 0.0109 1.456 0.0109 -68J C5 C6 SINGLE y 1.409 0.0107 1.409 0.0107 -68J C25 C26 TRIPLE n 1.195 0.0100 1.195 0.0100 -68J C2 C1 SINGLE y 1.422 0.0125 1.422 0.0125 -68J C14 C13 SINGLE n 1.515 0.0142 1.515 0.0142 -68J C6 C1 DOUBLE y 1.374 0.0188 1.374 0.0188 -68J C20 C25 SINGLE n 1.435 0.0100 1.435 0.0100 -68J C15 C14 SINGLE n 1.543 0.0100 1.543 0.0100 -68J C1 C19 SINGLE n 1.498 0.0149 1.498 0.0149 -68J C19 C20 SINGLE y 1.400 0.0105 1.400 0.0105 -68J C21 C20 DOUBLE y 1.399 0.0100 1.399 0.0100 -68J C19 C24 DOUBLE y 1.393 0.0100 1.393 0.0100 -68J C15 C18 SINGLE n 1.528 0.0126 1.528 0.0126 -68J C16 C15 SINGLE n 1.528 0.0126 1.528 0.0126 -68J C15 C17 SINGLE n 1.528 0.0126 1.528 0.0126 -68J C22 C21 SINGLE y 1.382 0.0100 1.382 0.0100 -68J C24 C23 SINGLE y 1.386 0.0100 1.386 0.0100 -68J C23 C22 DOUBLE y 1.376 0.0124 1.376 0.0124 -68J C16 H1 SINGLE n 1.089 0.0100 0.973 0.0146 -68J C16 H2 SINGLE n 1.089 0.0100 0.973 0.0146 -68J C16 H3 SINGLE n 1.089 0.0100 0.973 0.0146 -68J C17 H4 SINGLE n 1.089 0.0100 0.973 0.0146 -68J C17 H5 SINGLE n 1.089 0.0100 0.973 0.0146 -68J C17 H6 SINGLE n 1.089 0.0100 0.973 0.0146 -68J C18 H7 SINGLE n 1.089 0.0100 0.973 0.0146 -68J C18 H8 SINGLE n 1.089 0.0100 0.973 0.0146 -68J C18 H9 SINGLE n 1.089 0.0100 0.973 0.0146 -68J C14 H10 SINGLE n 1.089 0.0100 0.980 0.0113 -68J C14 H11 SINGLE n 1.089 0.0100 0.980 0.0113 -68J C13 H12 SINGLE n 1.089 0.0100 0.981 0.0152 -68J C13 H13 SINGLE n 1.089 0.0100 0.981 0.0152 -68J N2 H14 SINGLE n 1.016 0.0100 0.872 0.0200 -68J C11 H15 SINGLE n 1.089 0.0100 0.970 0.0190 -68J C11 H16 SINGLE n 1.089 0.0100 0.970 0.0190 -68J C10 H17 SINGLE n 1.089 0.0100 0.981 0.0169 -68J C10 H18 SINGLE n 1.089 0.0100 0.981 0.0169 -68J N3 H19 SINGLE n 1.016 0.0100 0.877 0.0200 -68J N3 H20 SINGLE n 1.016 0.0100 0.877 0.0200 -68J C9 H21 SINGLE n 1.082 0.0130 0.939 0.0158 -68J C6 H22 SINGLE n 1.082 0.0130 0.936 0.0100 -68J C3 H23 SINGLE n 1.082 0.0130 0.934 0.0200 -68J C2 H24 SINGLE n 1.082 0.0130 0.947 0.0200 -68J C24 H25 SINGLE n 1.082 0.0130 0.949 0.0126 -68J C23 H26 SINGLE n 1.082 0.0130 0.943 0.0180 -68J C22 H27 SINGLE n 1.082 0.0130 0.944 0.0150 -68J C21 H28 SINGLE n 1.082 0.0130 0.941 0.0168 -68J C27 H29 SINGLE n 1.089 0.0100 0.982 0.0179 -68J C27 H30 SINGLE n 1.089 0.0100 0.982 0.0179 -68J C29 H31 SINGLE n 1.089 0.0100 0.978 0.0171 -68J C29 H32 SINGLE n 1.089 0.0100 0.978 0.0171 -68J C30 H33 SINGLE n 1.089 0.0100 0.978 0.0171 -68J C30 H34 SINGLE n 1.089 0.0100 0.978 0.0171 -68J N4 H35 SINGLE n 1.016 0.0100 0.872 0.0200 -68J C33 H36 SINGLE n 1.082 0.0130 0.941 0.0168 -68J C34 H37 SINGLE n 1.082 0.0130 0.941 0.0154 -68J C36 H38 SINGLE n 1.082 0.0130 0.941 0.0154 -68J C37 H39 SINGLE n 1.082 0.0130 0.941 0.0168 +68J C35 F1 SINGLE n 1.361 0.0124 1.361 0.0124 +68J C35 C36 DOUBLE y 1.368 0.0109 1.368 0.0109 +68J C34 C35 SINGLE y 1.368 0.0109 1.368 0.0109 +68J C36 C37 SINGLE y 1.384 0.0100 1.384 0.0100 +68J C33 C34 DOUBLE y 1.384 0.0100 1.384 0.0100 +68J C32 C37 DOUBLE y 1.391 0.0100 1.391 0.0100 +68J C32 C33 SINGLE y 1.391 0.0100 1.391 0.0100 +68J C31 C32 SINGLE n 1.495 0.0100 1.495 0.0100 +68J C31 O2 DOUBLE n 1.232 0.0100 1.232 0.0100 +68J N4 C31 SINGLE n 1.344 0.0170 1.344 0.0170 +68J C7 N3 SINGLE n 1.341 0.0138 1.341 0.0138 +68J C28 N4 SINGLE n 1.441 0.0198 1.441 0.0198 +68J C7 N1 SINGLE y 1.320 0.0139 1.320 0.0139 +68J C8 C7 DOUBLE y 1.397 0.0140 1.397 0.0140 +68J C28 C29 SINGLE n 1.505 0.0105 1.505 0.0105 +68J C28 C30 SINGLE n 1.505 0.0105 1.505 0.0105 +68J C27 C28 SINGLE n 1.503 0.0154 1.503 0.0154 +68J C11 C10 SINGLE n 1.525 0.0186 1.525 0.0186 +68J C10 C8 SINGLE n 1.511 0.0100 1.511 0.0100 +68J N1 C4 DOUBLE y 1.376 0.0100 1.376 0.0100 +68J C29 C30 SINGLE n 1.492 0.0117 1.492 0.0117 +68J C12 C11 SINGLE n 1.513 0.0100 1.513 0.0100 +68J C8 C9 SINGLE y 1.365 0.0100 1.365 0.0100 +68J C26 C27 SINGLE n 1.467 0.0127 1.467 0.0127 +68J C4 C3 SINGLE y 1.410 0.0100 1.410 0.0100 +68J C5 C4 SINGLE y 1.415 0.0100 1.415 0.0100 +68J C3 C2 DOUBLE y 1.364 0.0116 1.364 0.0116 +68J C9 C5 DOUBLE y 1.414 0.0138 1.414 0.0138 +68J N2 C12 SINGLE n 1.338 0.0100 1.338 0.0100 +68J C12 O1 DOUBLE n 1.234 0.0183 1.234 0.0183 +68J C13 N2 SINGLE n 1.456 0.0106 1.456 0.0106 +68J C5 C6 SINGLE y 1.412 0.0100 1.412 0.0100 +68J C25 C26 TRIPLE n 1.195 0.0100 1.195 0.0100 +68J C2 C1 SINGLE y 1.417 0.0123 1.417 0.0123 +68J C14 C13 SINGLE n 1.514 0.0200 1.514 0.0200 +68J C6 C1 DOUBLE y 1.377 0.0164 1.377 0.0164 +68J C20 C25 SINGLE n 1.437 0.0100 1.437 0.0100 +68J C15 C14 SINGLE n 1.537 0.0100 1.537 0.0100 +68J C1 C19 SINGLE n 1.488 0.0100 1.488 0.0100 +68J C19 C20 SINGLE y 1.418 0.0100 1.418 0.0100 +68J C21 C20 DOUBLE y 1.400 0.0100 1.400 0.0100 +68J C19 C24 DOUBLE y 1.392 0.0100 1.392 0.0100 +68J C15 C18 SINGLE n 1.531 0.0122 1.531 0.0122 +68J C16 C15 SINGLE n 1.531 0.0122 1.531 0.0122 +68J C15 C17 SINGLE n 1.531 0.0122 1.531 0.0122 +68J C22 C21 SINGLE y 1.379 0.0105 1.379 0.0105 +68J C24 C23 SINGLE y 1.386 0.0100 1.386 0.0100 +68J C23 C22 DOUBLE y 1.376 0.0151 1.376 0.0151 +68J C16 H1 SINGLE n 1.092 0.0100 0.975 0.0146 +68J C16 H2 SINGLE n 1.092 0.0100 0.975 0.0146 +68J C16 H3 SINGLE n 1.092 0.0100 0.975 0.0146 +68J C17 H4 SINGLE n 1.092 0.0100 0.975 0.0146 +68J C17 H5 SINGLE n 1.092 0.0100 0.975 0.0146 +68J C17 H6 SINGLE n 1.092 0.0100 0.975 0.0146 +68J C18 H7 SINGLE n 1.092 0.0100 0.975 0.0146 +68J C18 H8 SINGLE n 1.092 0.0100 0.975 0.0146 +68J C18 H9 SINGLE n 1.092 0.0100 0.975 0.0146 +68J C14 H10 SINGLE n 1.092 0.0100 0.966 0.0200 +68J C14 H11 SINGLE n 1.092 0.0100 0.966 0.0200 +68J C13 H12 SINGLE n 1.092 0.0100 0.979 0.0175 +68J C13 H13 SINGLE n 1.092 0.0100 0.979 0.0175 +68J N2 H14 SINGLE n 1.013 0.0120 0.874 0.0200 +68J C11 H15 SINGLE n 1.092 0.0100 0.971 0.0178 +68J C11 H16 SINGLE n 1.092 0.0100 0.971 0.0178 +68J C10 H17 SINGLE n 1.092 0.0100 0.982 0.0162 +68J C10 H18 SINGLE n 1.092 0.0100 0.982 0.0162 +68J N3 H19 SINGLE n 1.013 0.0120 0.875 0.0200 +68J N3 H20 SINGLE n 1.013 0.0120 0.875 0.0200 +68J C9 H21 SINGLE n 1.085 0.0150 0.943 0.0200 +68J C6 H22 SINGLE n 1.085 0.0150 0.938 0.0100 +68J C3 H23 SINGLE n 1.085 0.0150 0.943 0.0165 +68J C2 H24 SINGLE n 1.085 0.0150 0.944 0.0173 +68J C24 H25 SINGLE n 1.085 0.0150 0.948 0.0146 +68J C23 H26 SINGLE n 1.085 0.0150 0.943 0.0175 +68J C22 H27 SINGLE n 1.085 0.0150 0.945 0.0183 +68J C21 H28 SINGLE n 1.085 0.0150 0.943 0.0163 +68J C27 H29 SINGLE n 1.092 0.0100 0.981 0.0200 +68J C27 H30 SINGLE n 1.092 0.0100 0.981 0.0200 +68J C29 H31 SINGLE n 1.092 0.0100 0.971 0.0178 +68J C29 H32 SINGLE n 1.092 0.0100 0.971 0.0178 +68J C30 H33 SINGLE n 1.092 0.0100 0.971 0.0178 +68J C30 H34 SINGLE n 1.092 0.0100 0.971 0.0178 +68J N4 H35 SINGLE n 1.013 0.0120 0.871 0.0200 +68J C33 H36 SINGLE n 1.085 0.0150 0.942 0.0169 +68J C34 H37 SINGLE n 1.085 0.0150 0.942 0.0161 +68J C36 H38 SINGLE n 1.085 0.0150 0.942 0.0161 +68J C37 H39 SINGLE n 1.085 0.0150 0.942 0.0169 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -208,159 +297,160 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -68J C15 C16 H1 109.509 1.50 -68J C15 C16 H2 109.509 1.50 -68J C15 C16 H3 109.509 1.50 -68J H1 C16 H2 109.377 1.50 -68J H1 C16 H3 109.377 1.50 -68J H2 C16 H3 109.377 1.50 -68J C14 C15 C18 110.236 3.00 -68J C14 C15 C16 110.236 3.00 -68J C14 C15 C17 110.236 3.00 -68J C18 C15 C16 108.674 1.50 -68J C18 C15 C17 108.674 1.50 -68J C16 C15 C17 108.674 1.50 -68J C15 C17 H4 109.509 1.50 -68J C15 C17 H5 109.509 1.50 -68J C15 C17 H6 109.509 1.50 -68J H4 C17 H5 109.377 1.50 -68J H4 C17 H6 109.377 1.50 -68J H5 C17 H6 109.377 1.50 -68J C15 C18 H7 109.509 1.50 -68J C15 C18 H8 109.509 1.50 -68J C15 C18 H9 109.509 1.50 -68J H7 C18 H8 109.377 1.50 -68J H7 C18 H9 109.377 1.50 -68J H8 C18 H9 109.377 1.50 -68J C13 C14 C15 111.094 2.85 -68J C13 C14 H10 108.805 1.50 -68J C13 C14 H11 108.805 1.50 -68J C15 C14 H10 107.314 1.50 -68J C15 C14 H11 107.314 1.50 -68J H10 C14 H11 107.715 1.50 -68J N2 C13 C14 112.309 1.89 -68J N2 C13 H12 108.979 1.50 -68J N2 C13 H13 108.979 1.50 -68J C14 C13 H12 109.099 1.50 -68J C14 C13 H13 109.099 1.50 -68J H12 C13 H13 107.877 1.50 -68J C12 N2 C13 124.480 2.27 -68J C12 N2 H14 117.279 2.10 -68J C13 N2 H14 118.241 1.90 -68J C11 C12 N2 116.501 1.50 -68J C11 C12 O1 121.615 1.50 -68J N2 C12 O1 121.904 1.50 -68J C10 C11 C12 112.429 2.96 -68J C10 C11 H15 108.976 1.50 -68J C10 C11 H16 108.976 1.50 -68J C12 C11 H15 108.712 1.50 -68J C12 C11 H16 108.712 1.50 -68J H15 C11 H16 108.535 1.50 -68J C11 C10 C8 113.063 1.84 -68J C11 C10 H17 108.600 1.50 -68J C11 C10 H18 108.600 1.50 -68J C8 C10 H17 108.906 1.50 -68J C8 C10 H18 108.906 1.50 -68J H17 C10 H18 107.745 1.50 -68J C7 C8 C10 119.708 1.50 -68J C7 C8 C9 119.642 1.50 -68J C10 C8 C9 120.651 1.50 -68J N3 C7 N1 118.172 1.50 -68J N3 C7 C8 120.484 2.27 -68J N1 C7 C8 121.344 1.50 -68J C7 N1 C4 117.546 1.50 -68J C7 N3 H19 119.936 1.50 -68J C7 N3 H20 119.936 1.50 -68J H19 N3 H20 120.128 1.85 -68J C8 C9 C5 120.956 1.50 -68J C8 C9 H21 119.343 1.50 -68J C5 C9 H21 119.701 1.50 -68J C4 C5 C9 118.355 1.50 -68J C4 C5 C6 119.175 1.50 -68J C9 C5 C6 122.470 1.50 -68J C5 C6 C1 121.492 1.50 -68J C5 C6 H22 119.191 1.50 -68J C1 C6 H22 119.317 1.50 -68J N1 C4 C3 118.810 1.50 -68J N1 C4 C5 122.158 1.50 -68J C3 C4 C5 119.032 1.50 -68J C4 C3 C2 120.359 1.50 -68J C4 C3 H23 119.605 1.50 -68J C2 C3 H23 120.045 1.50 -68J C3 C2 C1 122.116 1.50 -68J C3 C2 H24 118.638 1.50 -68J C1 C2 H24 119.247 1.50 -68J C2 C1 C6 117.818 1.50 -68J C2 C1 C19 121.061 1.52 -68J C6 C1 C19 121.121 1.63 -68J C1 C19 C20 121.236 1.64 -68J C1 C19 C24 120.882 1.52 -68J C20 C19 C24 117.882 1.50 -68J C19 C24 C23 121.351 1.50 -68J C19 C24 H25 119.138 1.50 -68J C23 C24 H25 119.511 1.50 -68J C24 C23 C22 120.111 1.50 -68J C24 C23 H26 119.894 1.50 -68J C22 C23 H26 119.998 1.50 -68J C21 C22 C23 120.061 1.50 -68J C21 C22 H27 119.924 1.50 -68J C23 C22 H27 120.015 1.50 -68J C20 C21 C22 119.844 1.50 -68J C20 C21 H28 120.188 1.50 -68J C22 C21 H28 119.968 1.50 -68J C25 C20 C19 118.993 1.50 -68J C25 C20 C21 120.260 1.50 -68J C19 C20 C21 120.747 1.50 -68J C26 C25 C20 176.822 1.59 -68J C27 C26 C25 180.000 3.00 -68J C28 C27 C26 109.471 3.00 -68J C28 C27 H29 109.257 1.50 -68J C28 C27 H30 109.257 1.50 -68J C26 C27 H29 109.116 1.50 -68J C26 C27 H30 109.116 1.50 -68J H29 C27 H30 108.278 1.50 -68J N4 C28 C29 118.171 2.10 -68J N4 C28 C30 118.171 2.10 -68J N4 C28 C27 109.471 3.00 -68J C29 C28 C30 60.077 2.22 -68J C29 C28 C27 120.272 3.00 -68J C30 C28 C27 120.272 3.00 -68J C28 C29 C30 60.077 2.22 -68J C28 C29 H31 117.283 1.74 -68J C28 C29 H32 117.283 1.74 -68J C30 C29 H31 117.823 1.50 -68J C30 C29 H32 117.823 1.50 -68J H31 C29 H32 114.868 1.50 -68J C28 C30 C29 60.077 2.22 -68J C28 C30 H33 117.283 1.74 -68J C28 C30 H34 117.283 1.74 -68J C29 C30 H33 117.823 1.50 -68J C29 C30 H34 117.823 1.50 -68J H33 C30 H34 114.868 1.50 -68J C31 N4 C28 121.907 2.85 -68J C31 N4 H35 118.774 2.02 -68J C28 N4 H35 119.320 1.50 -68J C32 C31 O2 120.728 1.50 -68J C32 C31 N4 116.695 1.95 -68J O2 C31 N4 122.577 1.58 -68J C37 C32 C33 118.979 1.50 -68J C37 C32 C31 120.511 2.89 -68J C33 C32 C31 120.511 2.89 -68J C34 C33 C32 120.734 1.50 -68J C34 C33 H36 119.505 1.50 -68J C32 C33 H36 119.770 1.50 -68J C35 C34 C33 118.265 1.50 -68J C35 C34 H37 120.797 1.50 -68J C33 C34 H37 120.938 1.50 -68J F1 C35 C36 118.498 1.50 -68J F1 C35 C34 118.498 1.50 -68J C36 C35 C34 123.004 1.50 -68J C35 C36 C37 118.265 1.50 -68J C35 C36 H38 120.797 1.50 -68J C37 C36 H38 120.938 1.50 -68J C36 C37 C32 120.734 1.50 -68J C36 C37 H39 119.505 1.50 -68J C32 C37 H39 119.770 1.50 +68J C15 C16 H1 109.548 1.50 +68J C15 C16 H2 109.548 1.50 +68J C15 C16 H3 109.548 1.50 +68J H1 C16 H2 109.371 1.86 +68J H1 C16 H3 109.371 1.86 +68J H2 C16 H3 109.371 1.86 +68J C14 C15 C18 109.775 1.83 +68J C14 C15 C16 109.775 1.83 +68J C14 C15 C17 109.775 1.83 +68J C18 C15 C16 108.640 2.32 +68J C18 C15 C17 108.640 2.32 +68J C16 C15 C17 108.640 2.32 +68J C15 C17 H4 109.548 1.50 +68J C15 C17 H5 109.548 1.50 +68J C15 C17 H6 109.548 1.50 +68J H4 C17 H5 109.371 1.86 +68J H4 C17 H6 109.371 1.86 +68J H5 C17 H6 109.371 1.86 +68J C15 C18 H7 109.548 1.50 +68J C15 C18 H8 109.548 1.50 +68J C15 C18 H9 109.548 1.50 +68J H7 C18 H8 109.371 1.86 +68J H7 C18 H9 109.371 1.86 +68J H8 C18 H9 109.371 1.86 +68J C13 C14 C15 110.837 3.00 +68J C13 C14 H10 108.801 1.50 +68J C13 C14 H11 108.801 1.50 +68J C15 C14 H10 107.844 3.00 +68J C15 C14 H11 107.844 3.00 +68J H10 C14 H11 110.314 3.00 +68J N2 C13 C14 112.200 2.75 +68J N2 C13 H12 108.989 1.50 +68J N2 C13 H13 108.989 1.50 +68J C14 C13 H12 109.155 1.50 +68J C14 C13 H13 109.155 1.50 +68J H12 C13 H13 107.932 1.94 +68J C12 N2 C13 124.354 3.00 +68J C12 N2 H14 117.506 3.00 +68J C13 N2 H14 118.140 3.00 +68J C11 C12 N2 116.264 2.17 +68J C11 C12 O1 121.884 1.50 +68J N2 C12 O1 121.852 1.50 +68J C10 C11 C12 112.904 3.00 +68J C10 C11 H15 109.012 1.50 +68J C10 C11 H16 109.012 1.50 +68J C12 C11 H15 108.683 1.50 +68J C12 C11 H16 108.683 1.50 +68J H15 C11 H16 108.265 1.50 +68J C11 C10 C8 112.967 3.00 +68J C11 C10 H17 108.651 1.50 +68J C11 C10 H18 108.651 1.50 +68J C8 C10 H17 108.878 1.50 +68J C8 C10 H18 108.878 1.50 +68J H17 C10 H18 107.667 2.49 +68J C7 C8 C10 120.139 1.51 +68J C7 C8 C9 119.026 3.00 +68J C10 C8 C9 120.835 1.74 +68J N3 C7 N1 118.229 1.50 +68J N3 C7 C8 120.473 3.00 +68J N1 C7 C8 121.298 1.50 +68J C7 N1 C4 117.947 2.05 +68J C7 N3 H19 119.037 3.00 +68J C7 N3 H20 119.037 3.00 +68J H19 N3 H20 121.926 3.00 +68J C8 C9 C5 121.160 1.50 +68J C8 C9 H21 119.282 1.50 +68J C5 C9 H21 119.558 1.50 +68J C4 C5 C9 118.471 1.50 +68J C4 C5 C6 119.296 1.50 +68J C9 C5 C6 122.233 1.96 +68J C5 C6 C1 121.621 1.50 +68J C5 C6 H22 119.226 1.50 +68J C1 C6 H22 119.153 1.50 +68J N1 C4 C3 118.820 1.50 +68J N1 C4 C5 122.097 1.50 +68J C3 C4 C5 119.082 1.50 +68J C4 C3 C2 120.443 1.50 +68J C4 C3 H23 119.746 1.50 +68J C2 C3 H23 119.811 1.50 +68J C3 C2 C1 121.820 1.50 +68J C3 C2 H24 118.884 1.50 +68J C1 C2 H24 119.299 1.50 +68J C2 C1 C6 117.735 1.50 +68J C2 C1 C19 121.237 2.79 +68J C6 C1 C19 121.028 3.00 +68J C1 C19 C20 121.085 3.00 +68J C1 C19 C24 120.646 2.79 +68J C20 C19 C24 118.268 1.50 +68J C19 C24 C23 121.278 1.50 +68J C19 C24 H25 119.189 1.50 +68J C23 C24 H25 119.533 1.50 +68J C24 C23 C22 120.127 1.50 +68J C24 C23 H26 119.877 1.50 +68J C22 C23 H26 120.000 1.50 +68J C21 C22 C23 120.101 1.50 +68J C21 C22 H27 119.890 1.50 +68J C23 C22 H27 120.000 1.50 +68J C20 C21 C22 120.567 1.50 +68J C20 C21 H28 119.683 1.50 +68J C22 C21 H28 119.749 1.50 +68J C25 C20 C19 120.811 2.16 +68J C25 C20 C21 119.526 2.16 +68J C19 C20 C21 119.663 1.50 +68J C26 C25 C20 180.000 3.00 +68J C27 C26 C25 180.000 3.00 +68J C28 C27 C26 109.668 2.58 +68J C28 C27 H29 109.104 1.50 +68J C28 C27 H30 109.104 1.50 +68J C26 C27 H29 109.215 1.50 +68J C26 C27 H30 109.215 1.50 +68J H29 C27 H30 108.273 1.82 +68J N4 C28 C29 118.623 1.50 +68J N4 C28 C30 118.623 1.50 +68J N4 C28 C27 114.330 3.00 +68J C29 C28 C30 58.911 1.50 +68J C29 C28 C27 120.201 3.00 +68J C30 C28 C27 120.201 3.00 +68J C28 C29 C30 60.839 1.50 +68J C28 C29 H31 118.181 2.33 +68J C28 C29 H32 118.181 2.33 +68J C30 C29 H31 117.732 1.50 +68J C30 C29 H32 117.732 1.50 +68J H31 C29 H32 114.841 1.50 +68J C28 C30 C29 60.839 1.50 +68J C28 C30 H33 118.181 2.33 +68J C28 C30 H34 118.181 2.33 +68J C29 C30 H33 117.732 1.50 +68J C29 C30 H34 117.732 1.50 +68J H33 C30 H34 114.841 1.50 +68J C31 N4 C28 121.724 3.00 +68J C31 N4 H35 120.101 1.50 +68J C28 N4 H35 118.175 1.50 +68J C32 C31 O2 122.276 1.50 +68J C32 C31 N4 116.748 1.50 +68J O2 C31 N4 120.976 1.50 +68J C37 C32 C33 119.027 1.50 +68J C37 C32 C31 120.486 3.00 +68J C33 C32 C31 120.486 3.00 +68J C34 C33 C32 120.719 1.50 +68J C34 C33 H36 119.491 1.50 +68J C32 C33 H36 119.790 1.50 +68J C35 C34 C33 118.288 1.50 +68J C35 C34 H37 120.795 1.50 +68J C33 C34 H37 120.918 1.50 +68J F1 C35 C36 118.520 1.50 +68J F1 C35 C34 118.520 1.50 +68J C36 C35 C34 122.959 1.50 +68J C35 C36 C37 118.288 1.50 +68J C35 C36 H38 120.795 1.50 +68J C37 C36 H38 120.918 1.50 +68J C36 C37 C32 120.719 1.50 +68J C36 C37 H39 119.491 1.50 +68J C32 C37 H39 119.790 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -371,50 +461,48 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -68J sp3_sp3_79 C14 C15 C16 H1 60.000 10.0 3 -68J sp2_sp3_11 C9 C8 C10 C11 90.000 10.0 6 -68J const_66 N3 C7 N1 C4 180.000 10.0 2 -68J sp3_sp3_47 C25 C26 C27 H29 -60.000 10.0 3 -68J const_68 C3 C4 N1 C7 180.000 10.0 2 -68J sp2_sp3_1 C31 N4 C28 C29 0.000 10.0 6 -68J const_70 C4 C5 C9 H21 180.000 10.0 2 -68J const_71 C6 C5 C9 C8 180.000 10.0 2 -68J const_84 C9 C5 C6 H22 0.000 10.0 2 -68J const_21 N1 C4 C5 C9 0.000 10.0 2 -68J const_37 C2 C1 C6 C5 0.000 10.0 2 -68J const_26 C2 C3 C4 N1 180.000 10.0 2 -68J const_29 C1 C2 C3 C4 0.000 10.0 2 -68J sp3_sp3_88 C18 C15 C17 H4 60.000 10.0 3 -68J sp3_sp3_70 C16 C15 C18 H7 60.000 10.0 3 -68J sp3_sp3_62 H10 C14 C15 C18 180.000 10.0 3 -68J const_33 C6 C1 C2 C3 0.000 10.0 2 -68J sp2_sp2_20 C6 C1 C19 C24 180.000 5.0 2 -68J sp3_sp3_68 C14 C15 C18 H8 -60.000 10.0 3 -68J const_sp2_sp2_4 C1 C19 C20 C25 0.000 5.0 2 -68J const_17 C22 C23 C24 C19 0.000 10.0 2 -68J const_13 C21 C22 C23 C24 0.000 10.0 2 -68J const_sp2_sp2_9 C20 C21 C22 C23 0.000 5.0 2 -68J const_sp2_sp2_7 C25 C20 C21 C22 180.000 5.0 2 -68J sp3_sp3_59 C13 C14 C15 C18 -60.000 10.0 3 -68J sp3_sp3_51 N2 C13 C14 H11 60.000 10.0 3 -68J sp2_sp2_13 C11 C12 N2 C13 180.000 5.0 2 -68J sp3_sp3_31 H29 C27 C28 N4 60.000 10.0 3 -68J sp3_sp3_4 N4 C28 C29 C30 -60.000 10.0 3 -68J sp3_sp3_21 N4 C28 C30 H34 60.000 10.0 3 -68J sp2_sp3_4 H35 N4 C28 C29 180.000 10.0 6 -68J sp2_sp2_9 C8 C7 N3 H19 180.000 5.0 2 -68J sp2_sp2_5 C32 C31 N4 C28 180.000 5.0 2 -68J sp2_sp2_1 N4 C31 C32 C37 180.000 5.0 2 -68J const_45 C35 C36 C37 C32 0.000 10.0 2 -68J const_59 H36 C33 C34 C35 180.000 10.0 2 -68J const_56 H37 C34 C35 F1 0.000 10.0 2 -68J const_53 C33 C34 C35 C36 0.000 10.0 2 -68J const_47 H38 C36 C37 C32 180.000 10.0 2 -68J sp3_sp3_52 H12 C13 C14 C15 60.000 10.0 3 -68J sp2_sp3_23 H14 N2 C13 C14 -60.000 10.0 6 -68J sp2_sp2_16 O1 C12 N2 H14 180.000 5.0 2 -68J sp2_sp3_17 O1 C12 C11 C10 -60.000 10.0 6 -68J sp3_sp3_40 H17 C10 C11 C12 60.000 10.0 3 +68J sp3_sp3_1 C14 C15 C16 H1 60.000 10.0 3 +68J sp2_sp3_1 C7 C8 C10 H18 30.000 20.0 6 +68J const_0 N3 C7 C8 C10 0.000 0.0 1 +68J const_1 C10 C8 C9 H21 0.000 0.0 1 +68J const_2 N3 C7 N1 C4 180.000 0.0 1 +68J sp2_sp2_1 N1 C7 N3 H19 0.000 5.0 2 +68J const_3 C3 C4 N1 C7 180.000 0.0 1 +68J const_4 C4 C5 C9 C8 0.000 0.0 1 +68J const_5 C4 C5 C6 H22 180.000 0.0 1 +68J const_6 N1 C4 C5 C9 0.000 0.0 1 +68J const_7 C2 C1 C6 C5 0.000 0.0 1 +68J const_8 C2 C3 C4 N1 180.000 0.0 1 +68J const_9 C1 C2 C3 C4 0.000 0.0 1 +68J sp3_sp3_2 C14 C15 C17 H5 -60.000 10.0 3 +68J sp3_sp3_3 C14 C15 C18 H8 -60.000 10.0 3 +68J sp3_sp3_4 C13 C14 C15 C18 -60.000 10.0 3 +68J const_10 C6 C1 C2 C3 0.000 0.0 1 +68J sp2_sp2_2 C2 C1 C19 C24 0.000 5.0 2 +68J const_11 C1 C19 C24 H25 0.000 0.0 1 +68J const_12 C1 C19 C20 C25 0.000 0.0 1 +68J const_13 C22 C23 C24 C19 0.000 0.0 1 +68J const_14 C21 C22 C23 C24 0.000 0.0 1 +68J const_15 C20 C21 C22 C23 0.000 0.0 1 +68J const_16 C25 C20 C21 C22 180.000 0.0 1 +68J sp3_sp3_5 C26 C27 C28 N4 180.000 10.0 3 +68J sp3_sp3_6 N4 C28 C29 C30 -60.000 10.0 3 +68J sp3_sp3_7 N4 C28 C30 C29 180.000 10.0 3 +68J sp2_sp3_2 C31 N4 C28 C27 120.000 20.0 6 +68J sp2_sp2_3 O2 C31 N4 C28 0.000 5.0 2 +68J sp2_sp2_4 O2 C31 C32 C37 0.000 5.0 2 +68J const_17 C31 C32 C33 C34 180.000 0.0 1 +68J const_18 C31 C32 C37 C36 180.000 0.0 1 +68J const_19 C32 C33 C34 C35 0.000 0.0 1 +68J const_20 C33 C34 C35 F1 180.000 0.0 1 +68J const_21 F1 C35 C36 C37 180.000 0.0 1 +68J const_22 C35 C36 C37 C32 0.000 0.0 1 +68J sp3_sp3_8 N2 C13 C14 C15 180.000 10.0 3 +68J sp2_sp3_3 C12 N2 C13 C14 120.000 20.0 6 +68J sp2_sp2_5 C11 C12 N2 C13 180.000 5.0 2 +68J sp2_sp3_4 N2 C12 C11 C10 120.000 20.0 6 +68J sp3_sp3_9 C8 C10 C11 H15 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -423,93 +511,135 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -68J chir_1 C15 C14 C18 C16 both -68J chir_2 C28 N4 C27 C29 both +68J chir_1 C15 C14 C18 C16 both +68J chir_2 C28 N4 C27 C29 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -68J plan-1 C1 0.020 -68J plan-1 C10 0.020 -68J plan-1 C19 0.020 -68J plan-1 C2 0.020 -68J plan-1 C3 0.020 -68J plan-1 C4 0.020 -68J plan-1 C5 0.020 -68J plan-1 C6 0.020 -68J plan-1 C7 0.020 -68J plan-1 C8 0.020 -68J plan-1 C9 0.020 -68J plan-1 H21 0.020 -68J plan-1 H22 0.020 -68J plan-1 H23 0.020 -68J plan-1 H24 0.020 -68J plan-1 N1 0.020 -68J plan-1 N3 0.020 -68J plan-2 C1 0.020 -68J plan-2 C19 0.020 -68J plan-2 C20 0.020 -68J plan-2 C21 0.020 -68J plan-2 C22 0.020 -68J plan-2 C23 0.020 -68J plan-2 C24 0.020 -68J plan-2 C25 0.020 -68J plan-2 H25 0.020 -68J plan-2 H26 0.020 -68J plan-2 H27 0.020 -68J plan-2 H28 0.020 -68J plan-3 C31 0.020 -68J plan-3 C32 0.020 -68J plan-3 C33 0.020 -68J plan-3 C34 0.020 -68J plan-3 C35 0.020 -68J plan-3 C36 0.020 -68J plan-3 C37 0.020 -68J plan-3 F1 0.020 -68J plan-3 H36 0.020 -68J plan-3 H37 0.020 -68J plan-3 H38 0.020 -68J plan-3 H39 0.020 -68J plan-4 C12 0.020 -68J plan-4 C13 0.020 -68J plan-4 H14 0.020 -68J plan-4 N2 0.020 -68J plan-5 C11 0.020 -68J plan-5 C12 0.020 -68J plan-5 N2 0.020 -68J plan-5 O1 0.020 -68J plan-6 C7 0.020 -68J plan-6 H19 0.020 -68J plan-6 H20 0.020 -68J plan-6 N3 0.020 -68J plan-7 C28 0.020 -68J plan-7 C31 0.020 -68J plan-7 H35 0.020 -68J plan-7 N4 0.020 -68J plan-8 C31 0.020 -68J plan-8 C32 0.020 -68J plan-8 N4 0.020 -68J plan-8 O2 0.020 +68J plan-1 C10 0.020 +68J plan-1 C3 0.020 +68J plan-1 C4 0.020 +68J plan-1 C5 0.020 +68J plan-1 C6 0.020 +68J plan-1 C7 0.020 +68J plan-1 C8 0.020 +68J plan-1 C9 0.020 +68J plan-1 H21 0.020 +68J plan-1 N1 0.020 +68J plan-1 N3 0.020 +68J plan-2 C1 0.020 +68J plan-2 C19 0.020 +68J plan-2 C2 0.020 +68J plan-2 C3 0.020 +68J plan-2 C4 0.020 +68J plan-2 C5 0.020 +68J plan-2 C6 0.020 +68J plan-2 C9 0.020 +68J plan-2 H22 0.020 +68J plan-2 H23 0.020 +68J plan-2 H24 0.020 +68J plan-2 N1 0.020 +68J plan-3 C1 0.020 +68J plan-3 C19 0.020 +68J plan-3 C20 0.020 +68J plan-3 C21 0.020 +68J plan-3 C22 0.020 +68J plan-3 C23 0.020 +68J plan-3 C24 0.020 +68J plan-3 C25 0.020 +68J plan-3 H25 0.020 +68J plan-3 H26 0.020 +68J plan-3 H27 0.020 +68J plan-3 H28 0.020 +68J plan-4 C31 0.020 +68J plan-4 C32 0.020 +68J plan-4 C33 0.020 +68J plan-4 C34 0.020 +68J plan-4 C35 0.020 +68J plan-4 C36 0.020 +68J plan-4 C37 0.020 +68J plan-4 F1 0.020 +68J plan-4 H36 0.020 +68J plan-4 H37 0.020 +68J plan-4 H38 0.020 +68J plan-4 H39 0.020 +68J plan-5 C12 0.020 +68J plan-5 C13 0.020 +68J plan-5 H14 0.020 +68J plan-5 N2 0.020 +68J plan-6 C11 0.020 +68J plan-6 C12 0.020 +68J plan-6 N2 0.020 +68J plan-6 O1 0.020 +68J plan-7 C7 0.020 +68J plan-7 H19 0.020 +68J plan-7 H20 0.020 +68J plan-7 N3 0.020 +68J plan-8 C28 0.020 +68J plan-8 C31 0.020 +68J plan-8 H35 0.020 +68J plan-8 N4 0.020 +68J plan-9 C31 0.020 +68J plan-9 C32 0.020 +68J plan-9 N4 0.020 +68J plan-9 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +68J ring-1 C8 YES +68J ring-1 C7 YES +68J ring-1 N1 YES +68J ring-1 C9 YES +68J ring-1 C5 YES +68J ring-1 C4 YES +68J ring-2 C5 YES +68J ring-2 C6 YES +68J ring-2 C4 YES +68J ring-2 C3 YES +68J ring-2 C2 YES +68J ring-2 C1 YES +68J ring-3 C19 YES +68J ring-3 C24 YES +68J ring-3 C23 YES +68J ring-3 C22 YES +68J ring-3 C21 YES +68J ring-3 C20 YES +68J ring-4 C28 NO +68J ring-4 C29 NO +68J ring-4 C30 NO +68J ring-5 C32 YES +68J ring-5 C33 YES +68J ring-5 C34 YES +68J ring-5 C35 YES +68J ring-5 C36 YES +68J ring-5 C37 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -68J SMILES ACDLabs 12.01 CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3ccccc3C#CCC4(CC4)NC(=O)c5ccc(cc5)F -68J InChI InChI 1.03 InChI=1S/C37H39FN4O2/c1-36(2,3)21-22-40-33(43)17-13-28-24-29-23-27(12-16-32(29)41-34(28)39)31-9-5-4-7-25(31)8-6-18-37(19-20-37)42-35(44)26-10-14-30(38)15-11-26/h4-5,7,9-12,14-16,23-24H,13,17-22H2,1-3H3,(H2,39,41)(H,40,43)(H,42,44) -68J InChIKey InChI 1.03 QLQWEADMFLXRFH-UHFFFAOYSA-N -68J SMILES_CANONICAL CACTVS 3.385 CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3ccccc3C#CCC4(CC4)NC(=O)c5ccc(F)cc5 -68J SMILES CACTVS 3.385 CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3ccccc3C#CCC4(CC4)NC(=O)c5ccc(F)cc5 -68J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3ccccc3C#CCC4(CC4)NC(=O)c5ccc(cc5)F -68J SMILES "OpenEye OEToolkits" 2.0.4 CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3ccccc3C#CCC4(CC4)NC(=O)c5ccc(cc5)F +68J SMILES ACDLabs 12.01 "CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3ccccc3C#CCC4(CC4)NC(=O)c5ccc(cc5)F" +68J InChI InChI 1.03 "InChI=1S/C37H39FN4O2/c1-36(2,3)21-22-40-33(43)17-13-28-24-29-23-27(12-16-32(29)41-34(28)39)31-9-5-4-7-25(31)8-6-18-37(19-20-37)42-35(44)26-10-14-30(38)15-11-26/h4-5,7,9-12,14-16,23-24H,13,17-22H2,1-3H3,(H2,39,41)(H,40,43)(H,42,44)" +68J InChIKey InChI 1.03 QLQWEADMFLXRFH-UHFFFAOYSA-N +68J SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3ccccc3C#CCC4(CC4)NC(=O)c5ccc(F)cc5" +68J SMILES CACTVS 3.385 "CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3ccccc3C#CCC4(CC4)NC(=O)c5ccc(F)cc5" +68J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3ccccc3C#CCC4(CC4)NC(=O)c5ccc(cc5)F" +68J SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3ccccc3C#CCC4(CC4)NC(=O)c5ccc(cc5)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -68J acedrg 243 "dictionary generator" -68J acedrg_database 11 "data source" -68J rdkit 2017.03.2 "Chemoinformatics tool" -68J refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +68J acedrg 326 "dictionary generator" +68J acedrg_database 12 "data source" +68J rdkit 2023.03.3 "Chemoinformatics tool" +68J servalcat 0.4.120 'optimization tool' diff --git a/6/68P.cif b/6/68P.cif index 7db62db52..0dd44baec 100644 --- a/6/68P.cif +++ b/6/68P.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,121 +7,173 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -68P 68P (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile NON-POLYMER 45 24 . -# +68P 68P "(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile" NON-POLYMER 45 24 . + data_comp_68P -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -68P C10 C CR6 0 42.156 175.734 0.552 -68P C13 C CR16 0 43.851 178.480 -0.211 -68P C15 C CR16 0 40.873 175.240 0.789 -68P C17 C CR16 0 43.799 179.814 -0.663 -68P C20 C CR16 0 42.245 174.392 -1.463 -68P C21 C CR6 0 40.988 173.936 -1.186 -68P C22 C CH3 0 47.278 178.718 3.874 -68P C24 C CSP 0 42.848 182.089 -0.549 -68P F01 F F 0 40.412 173.049 -2.043 -68P O02 O O2 0 42.003 177.030 2.639 -68P N03 N NT 0 47.281 177.495 3.059 -68P N04 N NSP 0 42.846 183.179 -0.910 -68P C05 C CT 0 42.836 176.736 1.494 -68P C06 C CH2 0 44.174 176.193 1.996 -68P C07 C CR56 0 43.000 178.083 0.812 -68P C08 C CR56 0 42.113 178.986 1.383 -68P C09 C CH2 0 44.796 176.908 3.187 -68P C11 C CH2 0 41.333 178.281 2.452 -68P C12 C CH2 0 46.245 176.532 3.480 -68P C14 C CR16 0 42.053 180.301 0.946 -68P C16 C CR16 0 42.830 175.298 -0.587 -68P C18 C CR6 0 42.900 180.722 -0.084 -68P C19 C CR16 0 40.284 174.334 -0.085 -68P C23 C CH3 0 47.201 177.820 1.628 -68P H1 H H 0 44.455 177.865 -0.598 -68P H2 H H 0 40.394 175.519 1.550 -68P H3 H H 0 44.381 180.097 -1.369 -68P H4 H H 0 42.704 174.099 -2.230 -68P H5 H H 0 47.298 178.482 4.822 -68P H6 H H 0 46.475 179.240 3.686 -68P H7 H H 0 48.067 179.253 3.659 -68P H9 H H 0 44.820 176.220 1.251 -68P H10 H H 0 44.051 175.245 2.240 -68P H11 H H 0 44.266 176.704 3.987 -68P H12 H H 0 44.745 177.875 3.040 -68P H13 H H 0 41.334 178.795 3.282 -68P H14 H H 0 40.409 178.134 2.172 -68P H15 H H 0 46.331 176.387 4.446 -68P H16 H H 0 46.431 175.674 3.044 -68P H17 H H 0 41.450 180.899 1.338 -68P H18 H H 0 43.698 175.619 -0.768 -68P H19 H H 0 39.419 174.002 0.078 -68P H20 H H 0 47.074 177.000 1.112 -68P H21 H H 0 48.030 178.253 1.347 -68P H22 H H 0 46.451 178.424 1.466 +68P C10 C1 C CR6 0 -1.471 1.880 0.625 +68P C13 C2 C CR16 0 -2.116 -1.368 1.079 +68P C15 C3 C CR16 0 -1.774 2.898 -0.286 +68P C17 C4 C CR16 0 -2.811 -2.508 0.712 +68P C20 C5 C CR16 0 -2.753 3.098 2.289 +68P C21 C6 C CR6 0 -3.008 4.058 1.358 +68P C22 C7 C CH3 0 4.924 -1.689 -0.028 +68P C24 C8 C CSP 0 -3.561 -4.090 -1.010 +68P F01 F1 F F 0 -3.762 5.132 1.719 +68P O02 O1 O O2 0 -0.079 0.815 -1.086 +68P N03 N1 N N30 0 3.759 -1.001 -0.618 +68P N04 N2 N NSP 0 -4.134 -5.031 -1.314 +68P C05 C9 C CT 0 -0.626 0.651 0.233 +68P C06 C10 C CH2 0 0.613 0.442 1.141 +68P C07 C11 C CR56 0 -1.452 -0.627 0.105 +68P C08 C12 C CR56 0 -1.484 -1.023 -1.225 +68P C09 C13 C CH2 0 1.693 -0.579 0.760 +68P C11 C14 C CH2 0 -0.696 -0.054 -2.044 +68P C12 C15 C CH2 0 3.064 -0.066 0.318 +68P C14 C16 C CR16 0 -2.170 -2.155 -1.604 +68P C16 C17 C CR16 0 -1.988 2.007 1.919 +68P C18 C18 C CR6 0 -2.838 -2.901 -0.627 +68P C19 C19 C CR16 0 -2.541 3.989 0.081 +68P C23 C20 C CH3 0 4.036 -0.421 -1.946 +68P H1 H1 H H 0 -2.093 -1.094 1.983 +68P H2 H2 H H 0 -1.454 2.849 -1.160 +68P H3 H3 H H 0 -3.263 -3.016 1.368 +68P H4 H4 H H 0 -3.091 3.175 3.163 +68P H5 H5 H H 0 4.666 -2.109 0.815 +68P H6 H6 H H 0 5.640 -1.046 0.140 +68P H7 H7 H H 0 5.246 -2.379 -0.639 +68P H9 H9 H H 0 0.288 0.182 2.027 +68P H10 H10 H H 0 1.047 1.312 1.253 +68P H11 H11 H H 0 1.344 -1.158 0.047 +68P H12 H12 H H 0 1.836 -1.176 1.526 +68P H13 H13 H H 0 -1.279 0.454 -2.643 +68P H14 H14 H H 0 -0.016 -0.516 -2.576 +68P H15 H15 H H 0 3.619 0.075 1.117 +68P H16 H16 H H 0 2.954 0.811 -0.113 +68P H17 H17 H H 0 -2.190 -2.423 -2.505 +68P H18 H18 H H 0 -1.812 1.345 2.553 +68P H19 H19 H H 0 -2.735 4.670 -0.538 +68P H20 H20 H H 0 4.705 0.287 -1.867 +68P H21 H21 H H 0 3.216 -0.048 -2.321 +68P H22 H22 H H 0 4.370 -1.114 -2.547 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +68P C10 C[6a](C[5]C[5,6a]O[5]C)(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>} +68P C13 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|C<2>,1|O<2>,2|C<3>,2|C<4>} +68P C15 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<4>,1|F<1>,1|H<1>,1|O<2>,2|C<3>} +68P C17 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|H<1>} +68P C20 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +68P C21 C[6a](C[6a]C[6a]H)2(F){1|C<3>,2|H<1>} +68P C22 C(NCC)(H)3 +68P C24 C(C[6a]C[6a]2)(N) +68P F01 F(C[6a]C[6a]2) +68P O02 O[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]HH){4|C<3>} +68P N03 N(CCHH)(CH3)2 +68P N04 N(CC[6a]) +68P C05 C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(CCHH){4|C<3>,5|H<1>} +68P C06 C(C[5]C[5,6a]C[6a]O[5])(CCHH)(H)2 +68P C07 C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]C)(C[6a]C[6a]H){3|C<3>,4|H<1>} +68P C08 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH){1|C<2>,1|C<4>,1|H<1>,2|C<3>} +68P C09 C(CC[5]HH)(CHHN)(H)2 +68P C11 C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|C<4>,1|H<1>,3|C<3>} +68P C12 C(CCHH)(NCC)(H)2 +68P C14 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>} +68P C16 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<4>,1|F<1>,1|H<1>,1|O<2>,2|C<3>} +68P C18 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CN){1|C<3>,1|C<4>,1|H<1>} +68P C19 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +68P C23 C(NCC)(H)3 +68P H1 H(C[6a]C[5,6a]C[6a]) +68P H2 H(C[6a]C[6a]2) +68P H3 H(C[6a]C[6a]2) +68P H4 H(C[6a]C[6a]2) +68P H5 H(CHHN) +68P H6 H(CHHN) +68P H7 H(CHHN) +68P H9 H(CC[5]CH) +68P H10 H(CC[5]CH) +68P H11 H(CCCH) +68P H12 H(CCCH) +68P H13 H(C[5]C[5,6a]O[5]H) +68P H14 H(C[5]C[5,6a]O[5]H) +68P H15 H(CCHN) +68P H16 H(CCHN) +68P H17 H(C[6a]C[5,6a]C[6a]) +68P H18 H(C[6a]C[6a]2) +68P H19 H(C[6a]C[6a]2) +68P H20 H(CHHN) +68P H21 H(CHHN) +68P H22 H(CHHN) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -68P C21 F01 SINGLE n 1.361 0.0100 1.361 0.0100 -68P C20 C21 DOUBLE y 1.363 0.0118 1.363 0.0118 -68P C20 C16 SINGLE y 1.386 0.0100 1.386 0.0100 -68P C21 C19 SINGLE y 1.363 0.0118 1.363 0.0118 -68P C10 C16 DOUBLE y 1.387 0.0100 1.387 0.0100 -68P C13 C17 DOUBLE y 1.406 0.0118 1.406 0.0118 -68P C17 C18 SINGLE y 1.399 0.0124 1.399 0.0124 -68P C24 N04 TRIPLE n 1.149 0.0200 1.149 0.0200 -68P C15 C19 DOUBLE y 1.386 0.0100 1.386 0.0100 -68P C13 C07 SINGLE y 1.385 0.0100 1.385 0.0100 -68P C24 C18 SINGLE n 1.445 0.0100 1.445 0.0100 -68P C14 C18 DOUBLE y 1.390 0.0160 1.390 0.0160 -68P C10 C15 SINGLE y 1.387 0.0100 1.387 0.0100 -68P C10 C05 SINGLE n 1.527 0.0100 1.527 0.0100 -68P C05 C07 SINGLE n 1.518 0.0136 1.518 0.0136 -68P C07 C08 DOUBLE y 1.386 0.0105 1.386 0.0105 -68P C08 C14 SINGLE y 1.378 0.0146 1.378 0.0146 -68P C05 C06 SINGLE n 1.524 0.0110 1.524 0.0110 -68P O02 C05 SINGLE n 1.435 0.0200 1.435 0.0200 -68P C08 C11 SINGLE n 1.500 0.0100 1.500 0.0100 -68P N03 C23 SINGLE n 1.466 0.0117 1.466 0.0117 -68P C06 C09 SINGLE n 1.520 0.0100 1.520 0.0100 -68P O02 C11 SINGLE n 1.429 0.0116 1.429 0.0116 -68P C09 C12 SINGLE n 1.522 0.0100 1.522 0.0100 -68P C22 N03 SINGLE n 1.466 0.0117 1.466 0.0117 -68P N03 C12 SINGLE n 1.468 0.0114 1.468 0.0114 -68P C13 H1 SINGLE n 1.082 0.0130 0.945 0.0189 -68P C15 H2 SINGLE n 1.082 0.0130 0.943 0.0164 -68P C17 H3 SINGLE n 1.082 0.0130 0.957 0.0200 -68P C20 H4 SINGLE n 1.082 0.0130 0.940 0.0141 -68P C22 H5 SINGLE n 1.089 0.0100 0.977 0.0113 -68P C22 H6 SINGLE n 1.089 0.0100 0.977 0.0113 -68P C22 H7 SINGLE n 1.089 0.0100 0.977 0.0113 -68P C06 H9 SINGLE n 1.089 0.0100 0.986 0.0125 -68P C06 H10 SINGLE n 1.089 0.0100 0.986 0.0125 -68P C09 H11 SINGLE n 1.089 0.0100 0.981 0.0160 -68P C09 H12 SINGLE n 1.089 0.0100 0.981 0.0160 -68P C11 H13 SINGLE n 1.089 0.0100 0.976 0.0160 -68P C11 H14 SINGLE n 1.089 0.0100 0.976 0.0160 -68P C12 H15 SINGLE n 1.089 0.0100 0.980 0.0143 -68P C12 H16 SINGLE n 1.089 0.0100 0.980 0.0143 -68P C14 H17 SINGLE n 1.082 0.0130 0.935 0.0103 -68P C16 H18 SINGLE n 1.082 0.0130 0.943 0.0164 -68P C19 H19 SINGLE n 1.082 0.0130 0.940 0.0141 -68P C23 H20 SINGLE n 1.089 0.0100 0.977 0.0113 -68P C23 H21 SINGLE n 1.089 0.0100 0.977 0.0113 -68P C23 H22 SINGLE n 1.089 0.0100 0.977 0.0113 +68P C21 F01 SINGLE n 1.361 0.0124 1.361 0.0124 +68P C20 C21 DOUBLE y 1.365 0.0126 1.365 0.0126 +68P C20 C16 SINGLE y 1.383 0.0100 1.383 0.0100 +68P C21 C19 SINGLE y 1.365 0.0126 1.365 0.0126 +68P C10 C16 DOUBLE y 1.390 0.0122 1.390 0.0122 +68P C13 C17 DOUBLE y 1.384 0.0100 1.384 0.0100 +68P C17 C18 SINGLE y 1.396 0.0108 1.396 0.0108 +68P C24 N04 TRIPLE n 1.143 0.0104 1.143 0.0104 +68P C15 C19 DOUBLE y 1.383 0.0100 1.383 0.0100 +68P C13 C07 SINGLE y 1.390 0.0100 1.390 0.0100 +68P C24 C18 SINGLE n 1.443 0.0100 1.443 0.0100 +68P C14 C18 DOUBLE y 1.401 0.0108 1.401 0.0108 +68P C10 C15 SINGLE y 1.390 0.0122 1.390 0.0122 +68P C10 C05 SINGLE n 1.529 0.0104 1.529 0.0104 +68P C05 C07 SINGLE n 1.521 0.0118 1.521 0.0118 +68P C07 C08 DOUBLE y 1.388 0.0100 1.388 0.0100 +68P C08 C14 SINGLE y 1.378 0.0100 1.378 0.0100 +68P C05 C06 SINGLE n 1.527 0.0142 1.527 0.0142 +68P O02 C05 SINGLE n 1.421 0.0193 1.421 0.0193 +68P C08 C11 SINGLE n 1.495 0.0100 1.495 0.0100 +68P N03 C23 SINGLE n 1.458 0.0123 1.458 0.0123 +68P C06 C09 SINGLE n 1.523 0.0123 1.523 0.0123 +68P O02 C11 SINGLE n 1.430 0.0130 1.430 0.0130 +68P C09 C12 SINGLE n 1.518 0.0189 1.518 0.0189 +68P C22 N03 SINGLE n 1.458 0.0123 1.458 0.0123 +68P N03 C12 SINGLE n 1.466 0.0150 1.466 0.0150 +68P C13 H1 SINGLE n 1.085 0.0150 0.945 0.0200 +68P C15 H2 SINGLE n 1.085 0.0150 0.933 0.0100 +68P C17 H3 SINGLE n 1.085 0.0150 0.945 0.0200 +68P C20 H4 SINGLE n 1.085 0.0150 0.941 0.0150 +68P C22 H5 SINGLE n 1.092 0.0100 0.974 0.0200 +68P C22 H6 SINGLE n 1.092 0.0100 0.974 0.0200 +68P C22 H7 SINGLE n 1.092 0.0100 0.974 0.0200 +68P C06 H9 SINGLE n 1.092 0.0100 0.978 0.0146 +68P C06 H10 SINGLE n 1.092 0.0100 0.978 0.0146 +68P C09 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +68P C09 H12 SINGLE n 1.092 0.0100 0.982 0.0163 +68P C11 H13 SINGLE n 1.092 0.0100 0.979 0.0146 +68P C11 H14 SINGLE n 1.092 0.0100 0.979 0.0146 +68P C12 H15 SINGLE n 1.092 0.0100 0.980 0.0176 +68P C12 H16 SINGLE n 1.092 0.0100 0.980 0.0176 +68P C14 H17 SINGLE n 1.085 0.0150 0.940 0.0134 +68P C16 H18 SINGLE n 1.085 0.0150 0.933 0.0100 +68P C19 H19 SINGLE n 1.085 0.0150 0.941 0.0150 +68P C23 H20 SINGLE n 1.092 0.0100 0.974 0.0200 +68P C23 H21 SINGLE n 1.092 0.0100 0.974 0.0200 +68P C23 H22 SINGLE n 1.092 0.0100 0.974 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -130,89 +181,90 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -68P C16 C10 C15 118.922 1.50 -68P C16 C10 C05 120.539 2.23 -68P C15 C10 C05 120.539 2.23 -68P C17 C13 C07 119.060 1.50 -68P C17 C13 H1 120.504 1.50 -68P C07 C13 H1 120.436 1.50 -68P C19 C15 C10 120.665 1.50 -68P C19 C15 H2 119.652 1.50 -68P C10 C15 H2 119.682 1.50 -68P C13 C17 C18 120.715 1.50 -68P C13 C17 H3 119.351 1.50 -68P C18 C17 H3 119.934 1.50 -68P C21 C20 C16 118.363 1.50 -68P C21 C20 H4 120.769 1.50 -68P C16 C20 H4 120.869 1.50 -68P F01 C21 C20 118.489 1.50 -68P F01 C21 C19 118.489 1.50 -68P C20 C21 C19 123.022 1.50 -68P N03 C22 H5 109.516 1.50 -68P N03 C22 H6 109.516 1.50 -68P N03 C22 H7 109.516 1.50 -68P H5 C22 H6 109.408 1.50 -68P H5 C22 H7 109.408 1.50 -68P H6 C22 H7 109.408 1.50 -68P N04 C24 C18 177.968 1.50 -68P C05 O02 C11 108.166 2.62 -68P C23 N03 C22 109.730 1.50 -68P C23 N03 C12 110.729 1.50 -68P C22 N03 C12 110.729 1.50 -68P C10 C05 C07 112.529 2.71 -68P C10 C05 C06 111.938 2.18 -68P C10 C05 O02 110.126 1.79 -68P C07 C05 C06 112.145 2.32 -68P C07 C05 O02 105.398 1.93 -68P C06 C05 O02 109.091 1.63 -68P C05 C06 C09 112.518 2.73 -68P C05 C06 H9 108.538 1.50 -68P C05 C06 H10 108.538 1.50 -68P C09 C06 H9 108.506 1.50 -68P C09 C06 H10 108.506 1.50 -68P H9 C06 H10 107.535 1.50 -68P C13 C07 C05 129.439 2.17 -68P C13 C07 C08 120.373 1.50 -68P C05 C07 C08 110.188 1.65 -68P C07 C08 C14 120.318 1.50 -68P C07 C08 C11 109.532 1.50 -68P C14 C08 C11 130.150 1.50 -68P C06 C09 C12 115.316 2.54 -68P C06 C09 H11 108.816 1.50 -68P C06 C09 H12 108.816 1.50 -68P C12 C09 H11 108.267 1.50 -68P C12 C09 H12 108.267 1.50 -68P H11 C09 H12 107.738 1.50 -68P C08 C11 O02 105.182 1.50 -68P C08 C11 H13 111.140 1.50 -68P C08 C11 H14 111.140 1.50 -68P O02 C11 H13 110.524 1.50 -68P O02 C11 H14 110.524 1.50 -68P H13 C11 H14 109.108 1.50 -68P C09 C12 N03 113.952 1.84 -68P C09 C12 H15 108.664 1.50 -68P C09 C12 H16 108.664 1.50 -68P N03 C12 H15 108.882 1.50 -68P N03 C12 H16 108.882 1.50 -68P H15 C12 H16 107.673 1.50 -68P C18 C14 C08 119.266 1.50 -68P C18 C14 H17 120.576 1.50 -68P C08 C14 H17 120.158 1.50 -68P C20 C16 C10 120.665 1.50 -68P C20 C16 H18 119.652 1.50 -68P C10 C16 H18 119.682 1.50 -68P C17 C18 C24 119.963 1.50 -68P C17 C18 C14 120.268 1.50 -68P C24 C18 C14 119.768 1.50 -68P C21 C19 C15 118.363 1.50 -68P C21 C19 H19 120.769 1.50 -68P C15 C19 H19 120.869 1.50 -68P N03 C23 H20 109.516 1.50 -68P N03 C23 H21 109.516 1.50 -68P N03 C23 H22 109.516 1.50 -68P H20 C23 H21 109.408 1.50 -68P H20 C23 H22 109.408 1.50 -68P H21 C23 H22 109.408 1.50 +68P C16 C10 C15 118.486 1.50 +68P C16 C10 C05 120.757 3.00 +68P C15 C10 C05 120.757 3.00 +68P C17 C13 C07 119.085 1.50 +68P C17 C13 H1 120.553 1.50 +68P C07 C13 H1 120.362 1.50 +68P C19 C15 C10 120.755 1.50 +68P C19 C15 H2 119.532 1.50 +68P C10 C15 H2 119.713 1.50 +68P C13 C17 C18 119.785 1.50 +68P C13 C17 H3 119.862 1.50 +68P C18 C17 H3 120.353 1.50 +68P C21 C20 C16 118.469 1.50 +68P C21 C20 H4 120.716 1.50 +68P C16 C20 H4 120.815 1.50 +68P F01 C21 C20 118.467 1.50 +68P F01 C21 C19 118.467 1.50 +68P C20 C21 C19 123.065 1.50 +68P N03 C22 H5 109.518 1.50 +68P N03 C22 H6 109.518 1.50 +68P N03 C22 H7 109.518 1.50 +68P H5 C22 H6 109.430 1.62 +68P H5 C22 H7 109.430 1.62 +68P H6 C22 H7 109.430 1.62 +68P N04 C24 C18 180.000 3.00 +68P C05 O02 C11 107.991 3.00 +68P C23 N03 C22 109.297 3.00 +68P C23 N03 C12 110.966 2.44 +68P C22 N03 C12 110.966 2.44 +68P C10 C05 C07 114.251 1.50 +68P C10 C05 C06 114.323 1.79 +68P C10 C05 O02 109.026 3.00 +68P C07 C05 C06 111.990 3.00 +68P C07 C05 O02 106.502 3.00 +68P C06 C05 O02 109.267 2.85 +68P C05 C06 C09 112.811 3.00 +68P C05 C06 H9 108.741 1.50 +68P C05 C06 H10 108.741 1.50 +68P C09 C06 H9 108.612 1.77 +68P C09 C06 H10 108.612 1.77 +68P H9 C06 H10 107.599 1.64 +68P C13 C07 C05 128.426 3.00 +68P C13 C07 C08 120.578 1.50 +68P C05 C07 C08 110.997 2.94 +68P C07 C08 C14 120.329 1.50 +68P C07 C08 C11 109.438 1.50 +68P C14 C08 C11 130.233 1.50 +68P C06 C09 C12 114.576 3.00 +68P C06 C09 H11 108.803 1.50 +68P C06 C09 H12 108.803 1.50 +68P C12 C09 H11 109.698 3.00 +68P C12 C09 H12 109.698 3.00 +68P H11 C09 H12 107.098 3.00 +68P C08 C11 O02 105.087 1.50 +68P C08 C11 H13 111.037 1.50 +68P C08 C11 H14 111.037 1.50 +68P O02 C11 H13 110.603 1.50 +68P O02 C11 H14 110.603 1.50 +68P H13 C11 H14 109.057 1.50 +68P C09 C12 N03 113.942 3.00 +68P C09 C12 H15 109.097 1.50 +68P C09 C12 H16 109.097 1.50 +68P N03 C12 H15 108.805 1.50 +68P N03 C12 H16 108.805 1.50 +68P H15 C12 H16 107.637 1.50 +68P C18 C14 C08 119.166 1.50 +68P C18 C14 H17 120.391 1.50 +68P C08 C14 H17 120.442 1.50 +68P C20 C16 C10 120.755 1.50 +68P C20 C16 H18 119.532 1.50 +68P C10 C16 H18 119.713 1.50 +68P C17 C18 C24 119.604 1.50 +68P C17 C18 C14 121.057 1.50 +68P C24 C18 C14 119.338 1.50 +68P C21 C19 C15 118.469 1.50 +68P C21 C19 H19 120.716 1.50 +68P C15 C19 H19 120.815 1.50 +68P N03 C23 H20 109.518 1.50 +68P N03 C23 H21 109.518 1.50 +68P N03 C23 H22 109.518 1.50 +68P H20 C23 H21 109.430 1.62 +68P H20 C23 H22 109.430 1.62 +68P H21 C23 H22 109.430 1.62 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -223,30 +275,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -68P sp2_sp3_14 C16 C10 C05 C06 -90.000 10.0 6 -68P const_45 C16 C10 C15 C19 0.000 10.0 2 -68P const_21 C15 C10 C16 C20 0.000 10.0 2 -68P sp3_sp3_47 C09 C12 N03 C23 -60.000 10.0 3 -68P sp3_sp3_14 H20 C23 N03 C22 -60.000 10.0 3 -68P sp3_sp3_4 C10 C05 C06 C09 180.000 10.0 3 -68P sp2_sp3_6 C13 C07 C05 C06 60.000 10.0 6 -68P sp3_sp3_19 C05 C06 C09 C12 180.000 10.0 3 -68P const_sp2_sp2_1 C13 C07 C08 C14 0.000 5.0 2 -68P sp2_sp3_7 C07 C08 C11 O02 0.000 10.0 6 -68P const_17 C07 C08 C14 C18 0.000 10.0 2 -68P sp3_sp3_31 C06 C09 C12 N03 180.000 10.0 3 -68P const_14 C08 C14 C18 C24 180.000 10.0 2 -68P const_43 C05 C07 C13 C17 180.000 10.0 2 -68P const_sp2_sp2_5 C07 C13 C17 C18 0.000 5.0 2 -68P const_37 C10 C15 C19 C21 0.000 10.0 2 -68P const_10 C13 C17 C18 C24 180.000 10.0 2 -68P const_25 C10 C16 C20 C21 0.000 10.0 2 -68P const_30 C16 C20 C21 F01 180.000 10.0 2 -68P const_34 C15 C19 C21 F01 180.000 10.0 2 -68P sp3_sp3_40 H5 C22 N03 C23 180.000 10.0 3 -68P other_tor_1 N04 C24 C18 C17 90.000 10.0 1 -68P sp3_sp3_3 C06 C05 O02 C11 180.000 10.0 3 -68P sp3_sp3_28 C08 C11 O02 C05 180.000 10.0 3 +68P sp2_sp3_1 C16 C10 C05 C06 -90.000 20.0 6 +68P const_0 C16 C10 C15 C19 0.000 0.0 1 +68P const_1 C15 C10 C16 C20 0.000 0.0 1 +68P sp3_sp3_1 C09 C12 N03 C23 -60.000 10.0 3 +68P sp3_sp3_2 H20 C23 N03 C22 -60.000 10.0 3 +68P sp3_sp3_3 C10 C05 C06 C09 180.000 10.0 3 +68P sp2_sp3_2 C13 C07 C05 C06 60.000 20.0 6 +68P sp3_sp3_4 C05 C06 C09 C12 180.000 10.0 3 +68P const_2 C13 C07 C08 C14 0.000 0.0 1 +68P sp2_sp3_3 C07 C08 C11 O02 0.000 20.0 6 +68P const_3 C07 C08 C14 C18 0.000 0.0 1 +68P sp3_sp3_5 C06 C09 C12 N03 180.000 10.0 3 +68P const_4 C08 C14 C18 C24 180.000 0.0 1 +68P const_5 C05 C07 C13 C17 180.000 0.0 1 +68P const_6 C07 C13 C17 C18 0.000 0.0 1 +68P const_7 C10 C15 C19 C21 0.000 0.0 1 +68P const_8 C13 C17 C18 C24 180.000 0.0 1 +68P const_9 C10 C16 C20 C21 0.000 0.0 1 +68P const_10 C16 C20 C21 F01 180.000 0.0 1 +68P const_11 C15 C19 C21 F01 180.000 0.0 1 +68P sp3_sp3_6 H5 C22 N03 C23 180.000 10.0 3 +68P sp3_sp3_7 C06 C05 O02 C11 180.000 10.0 3 +68P sp3_sp3_8 C08 C11 O02 C05 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -255,56 +307,82 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -68P chir_1 N03 C12 C23 C22 both -68P chir_2 C05 O02 C07 C10 positive +68P chir_1 C05 O02 C07 C10 positive +68P chir_2 N03 C12 C23 C22 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -68P plan-1 C05 0.020 -68P plan-1 C10 0.020 -68P plan-1 C15 0.020 -68P plan-1 C16 0.020 -68P plan-1 C19 0.020 -68P plan-1 C20 0.020 -68P plan-1 C21 0.020 -68P plan-1 F01 0.020 -68P plan-1 H18 0.020 -68P plan-1 H19 0.020 -68P plan-1 H2 0.020 -68P plan-1 H4 0.020 -68P plan-2 C05 0.020 -68P plan-2 C07 0.020 -68P plan-2 C08 0.020 -68P plan-2 C11 0.020 -68P plan-2 C13 0.020 -68P plan-2 C14 0.020 -68P plan-2 C17 0.020 -68P plan-2 C18 0.020 -68P plan-2 C24 0.020 -68P plan-2 H1 0.020 -68P plan-2 H17 0.020 -68P plan-2 H3 0.020 +68P plan-1 C05 0.020 +68P plan-1 C10 0.020 +68P plan-1 C15 0.020 +68P plan-1 C16 0.020 +68P plan-1 C19 0.020 +68P plan-1 C20 0.020 +68P plan-1 C21 0.020 +68P plan-1 F01 0.020 +68P plan-1 H18 0.020 +68P plan-1 H19 0.020 +68P plan-1 H2 0.020 +68P plan-1 H4 0.020 +68P plan-2 C05 0.020 +68P plan-2 C07 0.020 +68P plan-2 C08 0.020 +68P plan-2 C11 0.020 +68P plan-2 C13 0.020 +68P plan-2 C14 0.020 +68P plan-2 C17 0.020 +68P plan-2 C18 0.020 +68P plan-2 C24 0.020 +68P plan-2 H1 0.020 +68P plan-2 H17 0.020 +68P plan-2 H3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +68P ring-1 C10 YES +68P ring-1 C15 YES +68P ring-1 C20 YES +68P ring-1 C21 YES +68P ring-1 C16 YES +68P ring-1 C19 YES +68P ring-2 O02 NO +68P ring-2 C05 NO +68P ring-2 C07 NO +68P ring-2 C08 NO +68P ring-2 C11 NO +68P ring-3 C13 YES +68P ring-3 C17 YES +68P ring-3 C07 YES +68P ring-3 C08 YES +68P ring-3 C14 YES +68P ring-3 C18 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -68P SMILES ACDLabs 12.01 c1(ccc(cc1)F)C3(OCc2c3ccc(C#N)c2)CCCN(C)C -68P InChI InChI 1.03 InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1 -68P InChIKey InChI 1.03 WSEQXVZVJXJVFP-FQEVSTJZSA-N -68P SMILES_CANONICAL CACTVS 3.385 CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c3ccc(F)cc3 -68P SMILES CACTVS 3.385 CN(C)CCC[C]1(OCc2cc(ccc12)C#N)c3ccc(F)cc3 -68P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 CN(C)CCC[C@@]1(c2ccc(cc2CO1)C#N)c3ccc(cc3)F -68P SMILES "OpenEye OEToolkits" 2.0.4 CN(C)CCCC1(c2ccc(cc2CO1)C#N)c3ccc(cc3)F +68P SMILES ACDLabs 12.01 "c1(ccc(cc1)F)C3(OCc2c3ccc(C#N)c2)CCCN(C)C" +68P InChI InChI 1.03 "InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1" +68P InChIKey InChI 1.03 WSEQXVZVJXJVFP-FQEVSTJZSA-N +68P SMILES_CANONICAL CACTVS 3.385 "CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c3ccc(F)cc3" +68P SMILES CACTVS 3.385 "CN(C)CCC[C]1(OCc2cc(ccc12)C#N)c3ccc(F)cc3" +68P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CN(C)CCC[C@@]1(c2ccc(cc2CO1)C#N)c3ccc(cc3)F" +68P SMILES "OpenEye OEToolkits" 2.0.4 "CN(C)CCCC1(c2ccc(cc2CO1)C#N)c3ccc(cc3)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -68P acedrg 243 "dictionary generator" -68P acedrg_database 11 "data source" -68P rdkit 2017.03.2 "Chemoinformatics tool" -68P refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +68P acedrg 326 "dictionary generator" +68P acedrg_database 12 "data source" +68P rdkit 2023.03.3 "Chemoinformatics tool" +68P servalcat 0.4.120 'optimization tool' diff --git a/6/68R.cif b/6/68R.cif index 88d043fb8..8485fef32 100644 --- a/6/68R.cif +++ b/6/68R.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,141 +7,202 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -68R 68R 2-[(1S)-1-({6-amino-5-[(1H-pyrazol-4-yl)ethynyl]pyrimidin-4-yl}amino)ethyl]-5-chloro-3-phenylquinazolin-4(3H)-one NON-POLYMER 54 35 . -# +68R 68R "2-[(1S)-1-({6-amino-5-[(1H-pyrazol-4-yl)ethynyl]pyrimidin-4-yl}amino)ethyl]-5-chloro-3-phenylquinazolin-4(3H)-one" NON-POLYMER 54 35 . + data_comp_68R -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -68R C10 C CR6 0 -3.945 -1.103 21.266 -68R C13 C CR6 0 -4.058 -2.217 23.446 -68R C15 C CR16 0 -2.603 -2.369 25.342 -68R C17 C CR16 0 -3.666 -4.336 24.492 -68R C20 C CH3 0 -7.951 -2.335 23.465 -68R C22 C CR6 0 -6.778 0.871 25.016 -68R C24 C CR6 0 -6.592 3.165 25.895 -68R C26 C CR16 0 -4.832 1.716 25.878 -68R CL1 CL CL 0 -2.401 -0.279 18.594 -68R C01 C CR16 0 -4.739 0.878 18.116 -68R C02 C CR16 0 -6.073 1.249 18.388 -68R C03 C CR16 0 -6.675 0.864 19.550 -68R C04 C CR66 0 -5.972 0.088 20.499 -68R C05 C CR66 0 -4.623 -0.300 20.248 -68R C06 C CR6 0 -4.039 0.129 19.016 -68R N07 N NRD6 0 -6.638 -0.278 21.671 -68R C08 C CR6 0 -6.029 -0.986 22.571 -68R N09 N NR6 0 -4.706 -1.421 22.417 -68R O11 O O 0 -2.794 -1.500 21.176 -68R C14 C CR16 0 -3.218 -1.602 24.361 -68R C16 C CR16 0 -2.828 -3.730 25.406 -68R C18 C CR16 0 -4.288 -3.583 23.504 -68R C19 C CH1 0 -6.854 -1.333 23.810 -68R N21 N NH1 0 -7.465 -0.162 24.454 -68R C23 C CR6 0 -7.398 2.139 25.295 -68R N25 N NRD6 0 -5.301 2.928 26.179 -68R N27 N NRD6 0 -5.480 0.688 25.327 -68R N28 N NH2 0 -7.080 4.381 26.192 -68R C29 C CSP 0 -8.782 2.389 24.992 -68R C30 C CSP 0 -9.945 2.586 24.812 -68R C31 C CR5 0 -11.342 2.801 24.662 -68R C32 C CR15 0 -12.264 1.943 24.045 -68R N33 N NR5 0 -13.455 2.548 24.139 -68R N34 N NRD5 0 -13.360 3.734 24.774 -68R C35 C CR15 0 -12.081 3.900 25.099 -68R H1 H H 0 -2.030 -1.959 25.969 -68R H2 H H 0 -3.816 -5.266 24.539 -68R H3 H H 0 -7.579 -3.053 22.924 -68R H4 H H 0 -8.658 -1.888 22.967 -68R H5 H H 0 -8.320 -2.708 24.285 -68R H6 H H 0 -3.922 1.565 26.084 -68R H7 H H 0 -4.334 1.151 17.306 -68R H8 H H 0 -6.551 1.767 17.760 -68R H9 H H 0 -7.567 1.115 19.725 -68R H10 H H 0 -3.068 -0.676 24.315 -68R H11 H H 0 -2.407 -4.247 26.075 -68R H12 H H 0 -4.859 -3.992 22.881 -68R H13 H H 0 -6.286 -1.771 24.482 -68R H14 H H 0 -8.363 -0.141 24.505 -68R H15 H H 0 -6.721 5.096 25.831 -68R H16 H H 0 -7.755 4.457 26.747 -68R H17 H H 0 -12.105 1.109 23.640 -68R H18 H H 0 -14.234 2.239 23.833 -68R H19 H H 0 -11.777 4.672 25.557 +68R C10 C1 C CR6 0 -3.967 -1.152 21.241 +68R C13 C2 C CR6 0 -4.005 -2.263 23.407 +68R C15 C3 C CR16 0 -2.274 -2.369 25.059 +68R C17 C4 C CR16 0 -3.830 -4.156 24.863 +68R C20 C5 C CH3 0 -8.032 -2.265 23.481 +68R C22 C6 C CR6 0 -6.784 0.999 24.943 +68R C24 C7 C CR6 0 -6.611 3.145 26.083 +68R C26 C8 C CR16 0 -4.825 1.762 25.821 +68R CL1 CL1 CL CL 0 -2.463 -0.359 18.460 +68R C01 C9 C CR16 0 -4.782 0.780 18.065 +68R C02 C10 C CR16 0 -6.098 1.170 18.346 +68R C03 C11 C CR16 0 -6.685 0.817 19.523 +68R C04 C12 C CR66 0 -5.984 0.046 20.473 +68R C05 C13 C CR66 0 -4.653 -0.368 20.218 +68R C06 C14 C CR6 0 -4.079 0.036 18.967 +68R N07 N1 N N20 0 -6.636 -0.289 21.652 +68R C08 C15 C CR6 0 -6.020 -1.023 22.565 +68R N09 N2 N NH0 0 -4.722 -1.515 22.382 +68R O11 O1 O O 0 -2.835 -1.587 21.106 +68R C14 C16 C CR16 0 -2.929 -1.678 24.053 +68R C16 C17 C CR16 0 -2.727 -3.600 25.466 +68R C18 C18 C CR16 0 -4.497 -3.476 23.858 +68R C19 C19 C CH1 0 -6.932 -1.244 23.772 +68R N21 N3 N NH1 0 -7.476 0.033 24.270 +68R C23 C20 C CR6 0 -7.413 2.197 25.395 +68R N25 N4 N N20 0 -5.300 2.908 26.289 +68R N27 N5 N N20 0 -5.464 0.799 25.168 +68R N28 N6 N NH2 0 -7.099 4.309 26.557 +68R C29 C21 C CSP 0 -8.808 2.434 25.170 +68R C30 C22 C CSP 0 -9.977 2.617 24.982 +68R C31 C23 C CR5 0 -11.377 2.823 24.758 +68R C32 C24 C CR15 0 -12.265 1.971 24.118 +68R N33 N7 N NH1 0 -13.463 2.556 24.134 +68R N34 N8 N N20 0 -13.430 3.759 24.754 +68R C35 C25 C CR15 0 -12.168 3.919 25.131 +68R H1 H1 H H 0 -1.517 -1.989 25.474 +68R H2 H2 H H 0 -4.139 -5.001 25.144 +68R H3 H3 H H 0 -8.641 -1.905 22.813 +68R H4 H4 H H 0 -8.524 -2.454 24.299 +68R H5 H5 H H 0 -7.632 -3.087 23.147 +68R H6 H6 H H 0 -3.905 1.609 25.973 +68R H7 H7 H H 0 -4.372 1.028 17.246 +68R H8 H8 H H 0 -6.581 1.683 17.718 +68R H9 H9 H H 0 -7.574 1.079 19.704 +68R H10 H10 H H 0 -2.609 -0.841 23.770 +68R H11 H11 H H 0 -2.282 -4.063 26.157 +68R H12 H12 H H 0 -5.242 -3.865 23.437 +68R H13 H13 H H 0 -6.397 -1.625 24.509 +68R H14 H14 H H 0 -8.344 0.183 24.091 +68R H15 H15 H H 0 -6.565 4.864 26.976 +68R H16 H16 H H 0 -7.938 4.534 26.461 +68R H17 H17 H H 0 -12.070 1.123 23.733 +68R H18 H18 H H 0 -14.302 2.197 23.756 +68R H19 H19 H H 0 -11.850 4.695 25.600 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +68R C10 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O){1|Cl<1>,1|C<4>,1|N<2>,4|C<3>} +68R C13 C[6a](C[6a]C[6a]H)2(N[6a]C[6a]2){1|C<4>,1|N<2>,1|O<1>,2|C<3>,2|H<1>} +68R C15 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +68R C17 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +68R C20 C(CC[6a]HN)(H)3 +68R C22 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NCH){1|H<1>,1|N<2>,1|N<3>} +68R C24 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|H<1>,1|N<2>,1|N<3>} +68R C26 C[6a](N[6a]C[6a])2(H){1|C<3>,2|N<3>} +68R CL1 Cl(C[6a]C[6a,6a]C[6a]) +68R C01 C[6a](C[6a]C[6a,6a]Cl)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +68R C02 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|N<2>} +68R C03 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +68R C04 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>} +68R C05 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]Cl)(C[6a]N[6a]O){2|H<1>,3|C<3>} +68R C06 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(Cl){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<1>} +68R N07 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]C){1|H<1>,4|C<3>} +68R C08 C[6a](N[6a]C[6a,6a])(N[6a]C[6a]2)(CCHN){1|O<1>,4|C<3>} +68R N09 N[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(C[6a]N[6a]C){2|H<1>,4|C<3>} +68R O11 O(C[6a]C[6a,6a]N[6a]) +68R C14 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +68R C16 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +68R C18 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +68R C19 C(C[6a]N[6a]2)(NC[6a]H)(CH3)(H) +68R N21 N(C[6a]C[6a]N[6a])(CC[6a]CH)(H) +68R C23 C[6a](C[6a]N[6a]N)2(CC){1|C<3>} +68R N25 N[6a](C[6a]C[6a]N)(C[6a]N[6a]H){1|C<2>,1|C<3>} +68R N27 N[6a](C[6a]C[6a]N)(C[6a]N[6a]H){1|C<2>,1|C<3>} +68R N28 N(C[6a]C[6a]N[6a])(H)2 +68R C29 C(C[6a]C[6a]2)(CC[5a]) +68R C30 C(C[5a]C[5a]2)(CC[6a]) +68R C31 C[5a](C[5a]N[5a]H)2(CC){1|H<1>} +68R C32 C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H){1|H<1>} +68R N33 N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){1|C<2>,1|H<1>} +68R N34 N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|C<2>,1|H<1>} +68R C35 C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){2|H<1>} +68R H1 H(C[6a]C[6a]2) +68R H2 H(C[6a]C[6a]2) +68R H3 H(CCHH) +68R H4 H(CCHH) +68R H5 H(CCHH) +68R H6 H(C[6a]N[6a]2) +68R H7 H(C[6a]C[6a]2) +68R H8 H(C[6a]C[6a]2) +68R H9 H(C[6a]C[6a,6a]C[6a]) +68R H10 H(C[6a]C[6a]2) +68R H11 H(C[6a]C[6a]2) +68R H12 H(C[6a]C[6a]2) +68R H13 H(CC[6a]CN) +68R H14 H(NC[6a]C) +68R H15 H(NC[6a]H) +68R H16 H(NC[6a]H) +68R H17 H(C[5a]C[5a]N[5a]) +68R H18 H(N[5a]C[5a]N[5a]) +68R H19 H(C[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -68R CL1 C06 SINGLE n 1.739 0.0101 1.739 0.0101 -68R C01 C02 DOUBLE y 1.406 0.0151 1.406 0.0151 -68R C01 C06 SINGLE y 1.361 0.0100 1.361 0.0100 -68R C02 C03 SINGLE y 1.362 0.0100 1.362 0.0100 -68R C05 C06 DOUBLE y 1.420 0.0101 1.420 0.0101 -68R C03 C04 DOUBLE y 1.410 0.0100 1.410 0.0100 -68R C04 C05 SINGLE y 1.421 0.0100 1.421 0.0100 -68R C10 C05 SINGLE y 1.458 0.0100 1.458 0.0100 -68R C04 N07 SINGLE y 1.394 0.0100 1.394 0.0100 -68R C10 O11 DOUBLE n 1.220 0.0100 1.220 0.0100 -68R C10 N09 SINGLE y 1.408 0.0100 1.408 0.0100 -68R N07 C08 DOUBLE y 1.292 0.0100 1.292 0.0100 -68R C08 N09 SINGLE y 1.389 0.0100 1.389 0.0100 -68R C13 N09 SINGLE n 1.450 0.0100 1.450 0.0100 -68R C08 C19 SINGLE n 1.517 0.0134 1.517 0.0134 -68R C32 N33 SINGLE y 1.340 0.0111 1.340 0.0111 -68R C31 C32 DOUBLE y 1.417 0.0200 1.417 0.0200 -68R N33 N34 SINGLE y 1.346 0.0100 1.346 0.0100 -68R C13 C18 DOUBLE y 1.383 0.0100 1.383 0.0100 -68R C13 C14 SINGLE y 1.383 0.0100 1.383 0.0100 -68R C17 C18 SINGLE y 1.385 0.0100 1.385 0.0100 -68R C20 C19 SINGLE n 1.524 0.0100 1.524 0.0100 -68R C15 C14 DOUBLE y 1.385 0.0100 1.385 0.0100 -68R C19 N21 SINGLE n 1.460 0.0143 1.460 0.0143 -68R N34 C35 DOUBLE y 1.326 0.0123 1.326 0.0123 -68R C30 C31 SINGLE n 1.421 0.0102 1.421 0.0102 -68R C31 C35 SINGLE y 1.399 0.0199 1.399 0.0199 -68R C17 C16 DOUBLE y 1.376 0.0112 1.376 0.0112 -68R C22 N21 SINGLE n 1.347 0.0155 1.347 0.0155 -68R C29 C30 TRIPLE n 1.193 0.0123 1.193 0.0123 -68R C15 C16 SINGLE y 1.376 0.0124 1.376 0.0124 -68R C23 C29 SINGLE n 1.437 0.0100 1.437 0.0100 -68R C22 C23 SINGLE y 1.433 0.0100 1.433 0.0100 -68R C22 N27 DOUBLE y 1.341 0.0100 1.341 0.0100 -68R C24 C23 DOUBLE y 1.433 0.0100 1.433 0.0100 -68R C26 N27 SINGLE y 1.329 0.0101 1.329 0.0101 -68R C24 N28 SINGLE n 1.343 0.0100 1.343 0.0100 -68R C24 N25 SINGLE y 1.339 0.0100 1.339 0.0100 -68R C26 N25 DOUBLE y 1.329 0.0101 1.329 0.0101 -68R C15 H1 SINGLE n 1.082 0.0130 0.943 0.0172 -68R C17 H2 SINGLE n 1.082 0.0130 0.943 0.0172 -68R C20 H3 SINGLE n 1.089 0.0100 0.973 0.0168 -68R C20 H4 SINGLE n 1.089 0.0100 0.973 0.0168 -68R C20 H5 SINGLE n 1.089 0.0100 0.973 0.0168 -68R C26 H6 SINGLE n 1.082 0.0130 0.946 0.0100 -68R C01 H7 SINGLE n 1.082 0.0130 0.946 0.0100 -68R C02 H8 SINGLE n 1.082 0.0130 0.944 0.0191 -68R C03 H9 SINGLE n 1.082 0.0130 0.943 0.0197 -68R C14 H10 SINGLE n 1.082 0.0130 0.939 0.0200 -68R C16 H11 SINGLE n 1.082 0.0130 0.944 0.0161 -68R C18 H12 SINGLE n 1.082 0.0130 0.939 0.0200 -68R C19 H13 SINGLE n 1.089 0.0100 0.989 0.0189 -68R N21 H14 SINGLE n 1.016 0.0100 0.900 0.0200 -68R N28 H15 SINGLE n 1.016 0.0100 0.877 0.0200 -68R N28 H16 SINGLE n 1.016 0.0100 0.877 0.0200 -68R C32 H17 SINGLE n 1.082 0.0130 0.941 0.0142 -68R N33 H18 SINGLE n 1.016 0.0100 0.892 0.0200 -68R C35 H19 SINGLE n 1.082 0.0130 0.948 0.0100 +68R CL1 C06 SINGLE n 1.738 0.0100 1.738 0.0100 +68R C01 C02 DOUBLE y 1.403 0.0120 1.403 0.0120 +68R C01 C06 SINGLE y 1.365 0.0100 1.365 0.0100 +68R C02 C03 SINGLE y 1.364 0.0113 1.364 0.0113 +68R C05 C06 DOUBLE y 1.417 0.0200 1.417 0.0200 +68R C03 C04 DOUBLE y 1.410 0.0100 1.410 0.0100 +68R C04 C05 SINGLE y 1.419 0.0100 1.419 0.0100 +68R C10 C05 SINGLE y 1.459 0.0100 1.459 0.0100 +68R C04 N07 SINGLE y 1.391 0.0100 1.391 0.0100 +68R C10 O11 DOUBLE n 1.220 0.0100 1.220 0.0100 +68R C10 N09 SINGLE y 1.408 0.0100 1.408 0.0100 +68R N07 C08 DOUBLE y 1.317 0.0143 1.317 0.0143 +68R C08 N09 SINGLE y 1.388 0.0100 1.388 0.0100 +68R C13 N09 SINGLE n 1.446 0.0100 1.446 0.0100 +68R C08 C19 SINGLE n 1.519 0.0100 1.519 0.0100 +68R C32 N33 SINGLE y 1.334 0.0100 1.334 0.0100 +68R C31 C32 DOUBLE y 1.387 0.0100 1.387 0.0100 +68R N33 N34 SINGLE y 1.354 0.0100 1.354 0.0100 +68R C13 C18 DOUBLE y 1.380 0.0100 1.380 0.0100 +68R C13 C14 SINGLE y 1.380 0.0100 1.380 0.0100 +68R C17 C18 SINGLE y 1.385 0.0100 1.385 0.0100 +68R C20 C19 SINGLE n 1.524 0.0113 1.524 0.0113 +68R C15 C14 DOUBLE y 1.385 0.0100 1.385 0.0100 +68R C19 N21 SINGLE n 1.463 0.0125 1.463 0.0125 +68R N34 C35 DOUBLE y 1.326 0.0100 1.326 0.0100 +68R C30 C31 SINGLE n 1.433 0.0100 1.433 0.0100 +68R C31 C35 SINGLE y 1.402 0.0100 1.402 0.0100 +68R C17 C16 DOUBLE y 1.376 0.0128 1.376 0.0128 +68R C22 N21 SINGLE n 1.347 0.0136 1.347 0.0136 +68R C29 C30 TRIPLE n 1.199 0.0134 1.199 0.0134 +68R C15 C16 SINGLE y 1.376 0.0151 1.376 0.0151 +68R C23 C29 SINGLE n 1.431 0.0100 1.431 0.0100 +68R C22 C23 SINGLE y 1.418 0.0136 1.418 0.0136 +68R C22 N27 DOUBLE y 1.349 0.0100 1.349 0.0100 +68R C24 C23 DOUBLE y 1.415 0.0120 1.415 0.0120 +68R C26 N27 SINGLE y 1.328 0.0100 1.328 0.0100 +68R C24 N28 SINGLE n 1.345 0.0100 1.345 0.0100 +68R C24 N25 SINGLE y 1.349 0.0100 1.349 0.0100 +68R C26 N25 DOUBLE y 1.328 0.0100 1.328 0.0100 +68R C15 H1 SINGLE n 1.085 0.0150 0.943 0.0182 +68R C17 H2 SINGLE n 1.085 0.0150 0.943 0.0182 +68R C20 H3 SINGLE n 1.092 0.0100 0.973 0.0157 +68R C20 H4 SINGLE n 1.092 0.0100 0.973 0.0157 +68R C20 H5 SINGLE n 1.092 0.0100 0.973 0.0157 +68R C26 H6 SINGLE n 1.085 0.0150 0.945 0.0100 +68R C01 H7 SINGLE n 1.085 0.0150 0.949 0.0192 +68R C02 H8 SINGLE n 1.085 0.0150 0.944 0.0200 +68R C03 H9 SINGLE n 1.085 0.0150 0.944 0.0200 +68R C14 H10 SINGLE n 1.085 0.0150 0.940 0.0200 +68R C16 H11 SINGLE n 1.085 0.0150 0.944 0.0170 +68R C18 H12 SINGLE n 1.085 0.0150 0.940 0.0200 +68R C19 H13 SINGLE n 1.092 0.0100 0.994 0.0182 +68R N21 H14 SINGLE n 1.013 0.0120 0.899 0.0200 +68R N28 H15 SINGLE n 1.013 0.0120 0.875 0.0200 +68R N28 H16 SINGLE n 1.013 0.0120 0.875 0.0200 +68R C32 H17 SINGLE n 1.085 0.0150 0.951 0.0141 +68R N33 H18 SINGLE n 1.013 0.0120 0.987 0.0200 +68R C35 H19 SINGLE n 1.085 0.0150 0.961 0.0164 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -150,99 +210,100 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -68R C05 C10 O11 124.076 1.50 -68R C05 C10 N09 115.978 1.50 -68R O11 C10 N09 119.945 1.50 -68R N09 C13 C18 119.612 1.50 -68R N09 C13 C14 119.612 1.50 -68R C18 C13 C14 120.777 1.50 -68R C14 C15 C16 120.265 1.50 -68R C14 C15 H1 119.977 1.50 -68R C16 C15 H1 119.757 1.50 -68R C18 C17 C16 120.265 1.50 -68R C18 C17 H2 119.977 1.50 -68R C16 C17 H2 119.757 1.50 -68R C19 C20 H3 109.523 1.50 -68R C19 C20 H4 109.523 1.50 -68R C19 C20 H5 109.523 1.50 -68R H3 C20 H4 109.407 1.50 -68R H3 C20 H5 109.407 1.50 -68R H4 C20 H5 109.407 1.50 -68R N21 C22 C23 120.952 1.50 -68R N21 C22 N27 118.673 1.87 -68R C23 C22 N27 120.374 1.50 -68R C23 C24 N28 121.930 1.50 -68R C23 C24 N25 120.374 1.50 -68R N28 C24 N25 117.696 1.55 -68R N27 C26 N25 127.896 1.50 -68R N27 C26 H6 116.052 1.50 -68R N25 C26 H6 116.052 1.50 -68R C02 C01 C06 119.935 1.50 -68R C02 C01 H7 119.727 1.50 -68R C06 C01 H7 120.338 1.50 -68R C01 C02 C03 120.637 1.50 -68R C01 C02 H8 119.592 1.50 -68R C03 C02 H8 119.771 1.50 -68R C02 C03 C04 120.590 1.50 -68R C02 C03 H9 119.989 1.50 -68R C04 C03 H9 119.421 1.50 -68R C03 C04 C05 119.738 1.50 -68R C03 C04 N07 118.406 1.50 -68R C05 C04 N07 121.856 1.50 -68R C06 C05 C04 117.379 1.50 -68R C06 C05 C10 123.206 1.75 -68R C04 C05 C10 119.416 1.50 -68R CL1 C06 C01 118.213 1.50 -68R CL1 C06 C05 120.064 1.69 -68R C01 C06 C05 121.721 1.50 -68R C04 N07 C08 118.359 1.50 -68R N07 C08 N09 122.660 1.50 -68R N07 C08 C19 118.031 1.52 -68R N09 C08 C19 119.309 2.34 -68R C10 N09 C08 121.731 1.50 -68R C10 N09 C13 118.542 1.50 -68R C08 N09 C13 119.727 2.10 -68R C13 C14 C15 119.330 1.50 -68R C13 C14 H10 120.138 1.50 -68R C15 C14 H10 120.531 1.50 -68R C17 C16 C15 120.032 1.50 -68R C17 C16 H11 119.984 1.50 -68R C15 C16 H11 119.984 1.50 -68R C13 C18 C17 119.330 1.50 -68R C13 C18 H12 120.138 1.50 -68R C17 C18 H12 120.531 1.50 -68R C08 C19 C20 111.525 1.84 -68R C08 C19 N21 112.551 2.18 -68R C08 C19 H13 109.184 1.50 -68R C20 C19 N21 108.234 1.98 -68R C20 C19 H13 107.325 1.91 -68R N21 C19 H13 107.978 1.50 -68R C19 N21 C22 124.401 1.50 -68R C19 N21 H14 118.079 2.09 -68R C22 N21 H14 117.520 1.50 -68R C29 C23 C22 120.354 1.50 -68R C29 C23 C24 120.354 1.50 -68R C22 C23 C24 119.291 1.50 -68R C24 N25 C26 116.032 1.50 -68R C22 N27 C26 116.032 1.50 -68R C24 N28 H15 119.860 1.50 -68R C24 N28 H16 119.860 1.50 -68R H15 N28 H16 120.280 1.85 -68R C30 C29 C23 176.888 1.50 -68R C31 C30 C29 177.524 1.50 -68R C32 C31 C30 126.288 1.89 -68R C32 C31 C35 107.464 2.27 -68R C30 C31 C35 126.248 2.48 -68R N33 C32 C31 107.537 2.30 -68R N33 C32 H17 124.458 2.65 -68R C31 C32 H17 128.005 1.50 -68R C32 N33 N34 110.873 1.50 -68R C32 N33 H18 126.897 2.02 -68R N34 N33 H18 122.229 2.09 -68R N33 N34 C35 105.118 1.50 -68R N34 C35 C31 109.008 1.50 -68R N34 C35 H19 122.200 3.00 -68R C31 C35 H19 128.792 2.15 +68R C05 C10 O11 123.997 1.50 +68R C05 C10 N09 115.917 1.50 +68R O11 C10 N09 120.086 1.50 +68R N09 C13 C18 119.562 1.55 +68R N09 C13 C14 119.562 1.55 +68R C18 C13 C14 120.876 1.50 +68R C14 C15 C16 120.316 1.50 +68R C14 C15 H1 119.954 1.50 +68R C16 C15 H1 119.730 1.50 +68R C18 C17 C16 120.316 1.50 +68R C18 C17 H2 119.954 1.50 +68R C16 C17 H2 119.730 1.50 +68R C19 C20 H3 109.434 1.50 +68R C19 C20 H4 109.434 1.50 +68R C19 C20 H5 109.434 1.50 +68R H3 C20 H4 109.412 1.50 +68R H3 C20 H5 109.412 1.50 +68R H4 C20 H5 109.412 1.50 +68R N21 C22 C23 121.557 1.50 +68R N21 C22 N27 117.589 3.00 +68R C23 C22 N27 120.854 1.50 +68R C23 C24 N28 121.631 1.50 +68R C23 C24 N25 120.854 1.50 +68R N28 C24 N25 117.515 2.17 +68R N27 C26 N25 128.636 1.50 +68R N27 C26 H6 115.682 2.55 +68R N25 C26 H6 115.682 2.55 +68R C02 C01 C06 120.124 1.50 +68R C02 C01 H7 120.450 2.85 +68R C06 C01 H7 119.425 3.00 +68R C01 C02 C03 120.532 1.50 +68R C01 C02 H8 119.806 2.23 +68R C03 C02 H8 119.662 1.50 +68R C02 C03 C04 120.464 1.50 +68R C02 C03 H9 120.020 1.50 +68R C04 C03 H9 119.516 1.50 +68R C03 C04 C05 119.653 1.50 +68R C03 C04 N07 118.489 1.50 +68R C05 C04 N07 121.858 1.50 +68R C06 C05 C04 117.648 1.53 +68R C06 C05 C10 122.936 3.00 +68R C04 C05 C10 119.416 1.50 +68R CL1 C06 C01 117.997 3.00 +68R CL1 C06 C05 120.423 2.68 +68R C01 C06 C05 121.580 1.50 +68R C04 N07 C08 118.427 1.50 +68R N07 C08 N09 122.495 1.50 +68R N07 C08 C19 118.369 3.00 +68R N09 C08 C19 119.136 3.00 +68R C10 N09 C08 121.886 1.50 +68R C10 N09 C13 118.637 1.79 +68R C08 N09 C13 119.477 3.00 +68R C13 C14 C15 119.249 1.50 +68R C13 C14 H10 120.231 1.50 +68R C15 C14 H10 120.521 1.50 +68R C17 C16 C15 119.997 1.50 +68R C17 C16 H11 120.000 1.50 +68R C15 C16 H11 120.000 1.50 +68R C13 C18 C17 119.249 1.50 +68R C13 C18 H12 120.231 1.50 +68R C17 C18 H12 120.521 1.50 +68R C08 C19 C20 111.565 3.00 +68R C08 C19 N21 112.368 3.00 +68R C08 C19 H13 107.947 2.35 +68R C20 C19 N21 108.939 3.00 +68R C20 C19 H13 107.306 1.66 +68R N21 C19 H13 107.849 1.50 +68R C19 N21 C22 124.876 1.69 +68R C19 N21 H14 117.255 3.00 +68R C22 N21 H14 117.868 3.00 +68R C29 C23 C22 121.013 1.50 +68R C29 C23 C24 121.013 1.50 +68R C22 C23 C24 117.974 2.02 +68R C24 N25 C26 116.733 1.50 +68R C22 N27 C26 114.950 1.50 +68R C24 N28 H15 119.897 3.00 +68R C24 N28 H16 119.897 3.00 +68R H15 N28 H16 120.206 3.00 +68R C30 C29 C23 180.000 3.00 +68R C31 C30 C29 180.000 3.00 +68R C32 C31 C30 127.516 1.50 +68R C32 C31 C35 104.040 1.50 +68R C30 C31 C35 128.444 1.50 +68R N33 C32 C31 107.524 1.50 +68R N33 C32 H17 125.337 3.00 +68R C31 C32 H17 127.139 1.50 +68R C32 N33 N34 111.877 1.50 +68R C32 N33 H18 126.841 3.00 +68R N34 N33 H18 121.282 3.00 +68R N33 N34 C35 105.050 1.50 +68R N34 C35 C31 111.510 1.50 +68R N34 C35 H19 123.441 3.00 +68R C31 C35 H19 125.049 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -253,43 +314,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -68R const_24 C06 C05 C10 O11 0.000 10.0 2 -68R const_85 O11 C10 N09 C08 180.000 10.0 2 -68R const_sp2_sp2_5 C01 C02 C03 C04 0.000 5.0 2 -68R const_sp2_sp2_9 C02 C03 C04 C05 0.000 5.0 2 -68R const_13 C03 C04 C05 C06 0.000 10.0 2 -68R const_26 C03 C04 N07 C08 180.000 10.0 2 -68R const_18 C04 C05 C06 CL1 180.000 10.0 2 -68R const_28 C19 C08 N07 C04 180.000 10.0 2 -68R const_31 C19 C08 N09 C10 180.000 10.0 2 -68R sp2_sp3_1 N07 C08 C19 C20 150.000 10.0 6 -68R sp2_sp2_1 C18 C13 N09 C10 180.000 5.0 2 -68R const_89 N09 C13 C14 C15 180.000 10.0 2 -68R const_35 N09 C13 C18 C17 180.000 10.0 2 -68R sp2_sp3_8 C22 N21 C19 C20 120.000 10.0 6 -68R other_tor_4 C30 C29 C23 C22 90.000 10.0 1 -68R other_tor_3 C23 C29 C30 C31 180.000 10.0 1 -68R other_tor_1 C29 C30 C31 C32 90.000 10.0 1 -68R const_49 C13 C14 C15 C16 0.000 10.0 2 -68R const_45 C14 C15 C16 C17 0.000 10.0 2 -68R const_69 C30 C31 C32 N33 180.000 10.0 2 -68R const_93 C30 C31 C35 N34 180.000 10.0 2 -68R const_71 C31 C32 N33 N34 0.000 10.0 2 -68R const_75 C32 N33 N34 C35 0.000 10.0 2 -68R const_77 C31 C35 N34 N33 0.000 10.0 2 -68R const_41 C15 C16 C17 C18 0.000 10.0 2 -68R const_37 C16 C17 C18 C13 0.000 10.0 2 -68R sp3_sp3_4 N21 C19 C20 H3 60.000 10.0 3 -68R sp2_sp2_5 C23 C22 N21 C19 180.000 5.0 2 -68R const_56 N21 C22 C23 C29 0.000 10.0 2 -68R const_96 N21 C22 N27 C26 180.000 10.0 2 -68R const_60 C29 C23 C24 N28 0.000 10.0 2 -68R const_62 N28 C24 N25 C26 180.000 10.0 2 -68R sp2_sp2_9 C23 C24 N28 H15 180.000 5.0 2 -68R const_63 N27 C26 N25 C24 0.000 10.0 2 -68R const_65 N25 C26 N27 C22 0.000 10.0 2 -68R const_sp2_sp2_1 C06 C01 C02 C03 0.000 5.0 2 -68R const_80 C02 C01 C06 CL1 180.000 10.0 2 +68R const_0 C06 C05 C10 O11 0.000 0.0 1 +68R const_1 O11 C10 N09 C08 180.000 0.0 1 +68R const_2 C01 C02 C03 C04 0.000 0.0 1 +68R const_3 C02 C03 C04 C05 0.000 0.0 1 +68R const_4 C03 C04 C05 C06 0.000 0.0 1 +68R const_5 C03 C04 N07 C08 180.000 0.0 1 +68R const_6 C04 C05 C06 CL1 180.000 0.0 1 +68R const_7 C19 C08 N07 C04 180.000 0.0 1 +68R const_8 C19 C08 N09 C10 180.000 0.0 1 +68R sp2_sp3_1 N07 C08 C19 C20 150.000 20.0 6 +68R sp2_sp2_1 C18 C13 N09 C10 180.000 5.0 2 +68R const_9 N09 C13 C14 C15 180.000 0.0 1 +68R const_10 N09 C13 C18 C17 180.000 0.0 1 +68R sp2_sp3_2 C22 N21 C19 C20 120.000 20.0 6 +68R const_11 C13 C14 C15 C16 0.000 0.0 1 +68R const_12 C14 C15 C16 C17 0.000 0.0 1 +68R const_13 C30 C31 C32 N33 180.000 0.0 1 +68R const_14 C30 C31 C35 N34 180.000 0.0 1 +68R const_15 C31 C32 N33 N34 0.000 0.0 1 +68R const_16 C32 N33 N34 C35 0.000 0.0 1 +68R const_17 C31 C35 N34 N33 0.000 0.0 1 +68R const_18 C15 C16 C17 C18 0.000 0.0 1 +68R const_19 C16 C17 C18 C13 0.000 0.0 1 +68R sp3_sp3_1 N21 C19 C20 H3 60.000 10.0 3 +68R sp2_sp2_2 C23 C22 N21 C19 180.000 5.0 2 +68R const_20 N21 C22 C23 C29 0.000 0.0 1 +68R const_21 N21 C22 N27 C26 180.000 0.0 1 +68R const_22 C29 C23 C24 N28 0.000 0.0 1 +68R const_23 N28 C24 N25 C26 180.000 0.0 1 +68R sp2_sp2_3 C23 C24 N28 H15 180.000 5.0 2 +68R const_24 N27 C26 N25 C24 0.000 0.0 1 +68R const_25 N25 C26 N27 C22 0.000 0.0 1 +68R const_26 C06 C01 C02 C03 0.000 0.0 1 +68R const_27 C02 C01 C06 CL1 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -298,87 +357,131 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -68R chir_1 C19 N21 C08 C20 positive +68R chir_1 C19 N21 C08 C20 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -68R plan-1 C01 0.020 -68R plan-1 C02 0.020 -68R plan-1 C03 0.020 -68R plan-1 C04 0.020 -68R plan-1 C05 0.020 -68R plan-1 C06 0.020 -68R plan-1 C08 0.020 -68R plan-1 C10 0.020 -68R plan-1 C13 0.020 -68R plan-1 C19 0.020 -68R plan-1 CL1 0.020 -68R plan-1 H7 0.020 -68R plan-1 H8 0.020 -68R plan-1 H9 0.020 -68R plan-1 N07 0.020 -68R plan-1 N09 0.020 -68R plan-1 O11 0.020 -68R plan-2 C13 0.020 -68R plan-2 C14 0.020 -68R plan-2 C15 0.020 -68R plan-2 C16 0.020 -68R plan-2 C17 0.020 -68R plan-2 C18 0.020 -68R plan-2 H1 0.020 -68R plan-2 H10 0.020 -68R plan-2 H11 0.020 -68R plan-2 H12 0.020 -68R plan-2 H2 0.020 -68R plan-2 N09 0.020 -68R plan-3 C22 0.020 -68R plan-3 C23 0.020 -68R plan-3 C24 0.020 -68R plan-3 C26 0.020 -68R plan-3 C29 0.020 -68R plan-3 H6 0.020 -68R plan-3 N21 0.020 -68R plan-3 N25 0.020 -68R plan-3 N27 0.020 -68R plan-3 N28 0.020 -68R plan-4 C30 0.020 -68R plan-4 C31 0.020 -68R plan-4 C32 0.020 -68R plan-4 C35 0.020 -68R plan-4 H17 0.020 -68R plan-4 H18 0.020 -68R plan-4 H19 0.020 -68R plan-4 N33 0.020 -68R plan-4 N34 0.020 -68R plan-5 C19 0.020 -68R plan-5 C22 0.020 -68R plan-5 H14 0.020 -68R plan-5 N21 0.020 -68R plan-6 C24 0.020 -68R plan-6 H15 0.020 -68R plan-6 H16 0.020 -68R plan-6 N28 0.020 +68R plan-1 C03 0.020 +68R plan-1 C04 0.020 +68R plan-1 C05 0.020 +68R plan-1 C06 0.020 +68R plan-1 C08 0.020 +68R plan-1 C10 0.020 +68R plan-1 C13 0.020 +68R plan-1 C19 0.020 +68R plan-1 N07 0.020 +68R plan-1 N09 0.020 +68R plan-1 O11 0.020 +68R plan-2 C01 0.020 +68R plan-2 C02 0.020 +68R plan-2 C03 0.020 +68R plan-2 C04 0.020 +68R plan-2 C05 0.020 +68R plan-2 C06 0.020 +68R plan-2 C10 0.020 +68R plan-2 CL1 0.020 +68R plan-2 H7 0.020 +68R plan-2 H8 0.020 +68R plan-2 H9 0.020 +68R plan-2 N07 0.020 +68R plan-3 C13 0.020 +68R plan-3 C14 0.020 +68R plan-3 C15 0.020 +68R plan-3 C16 0.020 +68R plan-3 C17 0.020 +68R plan-3 C18 0.020 +68R plan-3 H1 0.020 +68R plan-3 H10 0.020 +68R plan-3 H11 0.020 +68R plan-3 H12 0.020 +68R plan-3 H2 0.020 +68R plan-3 N09 0.020 +68R plan-4 C22 0.020 +68R plan-4 C23 0.020 +68R plan-4 C24 0.020 +68R plan-4 C26 0.020 +68R plan-4 C29 0.020 +68R plan-4 H6 0.020 +68R plan-4 N21 0.020 +68R plan-4 N25 0.020 +68R plan-4 N27 0.020 +68R plan-4 N28 0.020 +68R plan-5 C30 0.020 +68R plan-5 C31 0.020 +68R plan-5 C32 0.020 +68R plan-5 C35 0.020 +68R plan-5 H17 0.020 +68R plan-5 H18 0.020 +68R plan-5 H19 0.020 +68R plan-5 N33 0.020 +68R plan-5 N34 0.020 +68R plan-6 C19 0.020 +68R plan-6 C22 0.020 +68R plan-6 H14 0.020 +68R plan-6 N21 0.020 +68R plan-7 C24 0.020 +68R plan-7 H15 0.020 +68R plan-7 H16 0.020 +68R plan-7 N28 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +68R ring-1 C10 YES +68R ring-1 C04 YES +68R ring-1 C05 YES +68R ring-1 N07 YES +68R ring-1 C08 YES +68R ring-1 N09 YES +68R ring-2 C01 YES +68R ring-2 C02 YES +68R ring-2 C03 YES +68R ring-2 C04 YES +68R ring-2 C05 YES +68R ring-2 C06 YES +68R ring-3 C13 YES +68R ring-3 C15 YES +68R ring-3 C17 YES +68R ring-3 C14 YES +68R ring-3 C16 YES +68R ring-3 C18 YES +68R ring-4 C22 YES +68R ring-4 C24 YES +68R ring-4 C26 YES +68R ring-4 C23 YES +68R ring-4 N25 YES +68R ring-4 N27 YES +68R ring-5 C31 YES +68R ring-5 C32 YES +68R ring-5 N33 YES +68R ring-5 N34 YES +68R ring-5 C35 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -68R SMILES ACDLabs 12.01 C2(N(c1ccccc1)C(=Nc3cccc(Cl)c23)C(C)Nc4c(c(N)ncn4)C#Cc5cnnc5)=O -68R InChI InChI 1.03 InChI=1S/C25H19ClN8O/c1-15(32-23-18(22(27)28-14-29-23)11-10-16-12-30-31-13-16)24-33-20-9-5-8-19(26)21(20)25(35)34(24)17-6-3-2-4-7-17/h2-9,12-15H,1H3,(H,30,31)(H3,27,28,29,32)/t15-/m0/s1 -68R InChIKey InChI 1.03 QSVWZWFVMMFIJE-HNNXBMFYSA-N -68R SMILES_CANONICAL CACTVS 3.385 C[C@H](Nc1ncnc(N)c1C#Cc2c[nH]nc2)C3=Nc4cccc(Cl)c4C(=O)N3c5ccccc5 -68R SMILES CACTVS 3.385 C[CH](Nc1ncnc(N)c1C#Cc2c[nH]nc2)C3=Nc4cccc(Cl)c4C(=O)N3c5ccccc5 -68R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 C[C@@H](C1=Nc2cccc(c2C(=O)N1c3ccccc3)Cl)Nc4c(c(ncn4)N)C#Cc5c[nH]nc5 -68R SMILES "OpenEye OEToolkits" 2.0.4 CC(C1=Nc2cccc(c2C(=O)N1c3ccccc3)Cl)Nc4c(c(ncn4)N)C#Cc5c[nH]nc5 +68R SMILES ACDLabs 12.01 "C2(N(c1ccccc1)C(=Nc3cccc(Cl)c23)C(C)Nc4c(c(N)ncn4)C#Cc5cnnc5)=O" +68R InChI InChI 1.03 "InChI=1S/C25H19ClN8O/c1-15(32-23-18(22(27)28-14-29-23)11-10-16-12-30-31-13-16)24-33-20-9-5-8-19(26)21(20)25(35)34(24)17-6-3-2-4-7-17/h2-9,12-15H,1H3,(H,30,31)(H3,27,28,29,32)/t15-/m0/s1" +68R InChIKey InChI 1.03 QSVWZWFVMMFIJE-HNNXBMFYSA-N +68R SMILES_CANONICAL CACTVS 3.385 "C[C@H](Nc1ncnc(N)c1C#Cc2c[nH]nc2)C3=Nc4cccc(Cl)c4C(=O)N3c5ccccc5" +68R SMILES CACTVS 3.385 "C[CH](Nc1ncnc(N)c1C#Cc2c[nH]nc2)C3=Nc4cccc(Cl)c4C(=O)N3c5ccccc5" +68R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@@H](C1=Nc2cccc(c2C(=O)N1c3ccccc3)Cl)Nc4c(c(ncn4)N)C#Cc5c[nH]nc5" +68R SMILES "OpenEye OEToolkits" 2.0.4 "CC(C1=Nc2cccc(c2C(=O)N1c3ccccc3)Cl)Nc4c(c(ncn4)N)C#Cc5c[nH]nc5" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -68R acedrg 243 "dictionary generator" -68R acedrg_database 11 "data source" -68R rdkit 2017.03.2 "Chemoinformatics tool" -68R refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +68R acedrg 326 "dictionary generator" +68R acedrg_database 12 "data source" +68R rdkit 2023.03.3 "Chemoinformatics tool" +68R servalcat 0.4.120 'optimization tool' diff --git a/6/68T.cif b/6/68T.cif index 967cd6135..61a8e4ad6 100644 --- a/6/68T.cif +++ b/6/68T.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,139 +7,200 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -68T 68T 5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,4-dimethoxy-N-[(3-methoxyphenyl)sulfonyl]benzamide NON-POLYMER 54 33 . -# +68T 68T "5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,4-dimethoxy-N-[(3-methoxyphenyl)sulfonyl]benzamide" NON-POLYMER 54 33 . + data_comp_68T -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -68T C1 C CR6 0 18.692 59.878 10.805 -68T C2 C CR16 0 18.768 60.088 12.179 -68T C3 C CR6 0 18.556 61.357 12.702 -68T O1 O O2 0 18.620 61.614 14.042 -68T O2 O O 0 17.621 66.884 12.279 -68T O3 O O2 0 21.246 64.315 16.599 -68T C11 C CR16 0 19.653 66.041 16.978 -68T C12 C CR16 0 18.741 66.958 16.477 -68T C13 C CR16 0 18.506 67.070 15.115 -68T C14 C CR16 0 18.191 62.219 10.472 -68T C15 C CR6 0 18.402 60.951 9.936 -68T C16 C CR5 0 18.315 60.753 8.486 -68T C17 C CR15 0 17.210 60.731 7.662 -68T C18 C CR15 0 17.571 60.502 6.304 -68T C19 C CR5 0 18.946 60.360 6.148 -68T C20 C CSP 0 19.722 60.119 4.977 -68T C21 C CSP 0 20.309 59.799 3.980 -68T C22 C CH2 0 21.019 59.311 2.794 -68T O5 O O 0 17.101 64.068 13.090 -68T C6 C C 0 18.028 63.821 12.351 -68T N N NH1 0 18.939 64.796 11.959 -68T S S S3 0 18.930 66.354 12.503 -68T O4 O O 0 20.063 67.001 11.919 -68T C7 C CR6 0 19.201 66.244 14.243 -68T C9 C CR6 0 20.345 65.217 16.098 -68T C10 C CH3 0 20.907 62.932 16.532 -68T C8 C CR16 0 20.116 65.324 14.734 -68T C5 C CR6 0 18.265 62.438 11.845 -68T C4 C CH3 0 17.590 61.091 14.875 -68T O O O2 0 18.891 58.649 10.243 -68T C C CH3 0 17.894 57.652 10.445 -68T S1 S S2 0 19.716 60.505 7.616 -68T O6 O OH1 0 22.092 58.464 3.171 -68T H1 H H 0 18.964 59.362 12.760 -68T H2 H H 0 19.803 65.977 17.905 -68T H3 H H 0 18.271 67.517 17.076 -68T H4 H H 0 17.885 67.696 14.789 -68T H5 H H 0 17.997 62.934 9.901 -68T H6 H H 0 16.322 60.851 7.955 -68T H7 H H 0 16.955 60.454 5.590 -68T H8 H H 0 21.373 60.080 2.279 -68T H9 H H 0 20.391 58.809 2.215 -68T H10 H H 0 19.550 64.634 11.415 -68T H11 H H 0 20.810 62.667 15.603 -68T H12 H H 0 20.071 62.780 17.002 -68T H13 H H 0 21.611 62.407 16.946 -68T H14 H H 0 20.585 64.766 14.139 -68T H15 H H 0 17.588 60.122 14.818 -68T H16 H H 0 16.730 61.435 14.581 -68T H17 H H 0 17.749 61.361 15.794 -68T H18 H H 0 17.046 57.965 10.090 -68T H19 H H 0 17.802 57.474 11.395 -68T H20 H H 0 18.156 56.837 9.986 -68T H21 H H 0 22.386 58.067 2.479 +68T C1 C1 C CR6 0 -1.343 -2.164 -0.876 +68T C2 C2 C CR16 0 -0.006 -2.454 -0.596 +68T C3 C3 C CR6 0 0.746 -1.628 0.230 +68T O1 O1 O O 0 2.061 -1.850 0.552 +68T O2 O2 O O 0 2.453 1.949 3.882 +68T O3 O3 O O 0 5.695 1.100 -1.435 +68T C11 C4 C CR16 0 5.684 2.916 -0.062 +68T C12 C5 C CR16 0 5.341 3.606 1.084 +68T C13 C6 C CR16 0 4.570 3.022 2.072 +68T C14 C7 C CR16 0 -1.160 -0.189 0.496 +68T C15 C8 C CR6 0 -1.949 -1.022 -0.313 +68T C16 C9 C CR5 0 -3.369 -0.647 -0.576 +68T C17 C10 C CR15 0 -4.418 -1.403 -1.107 +68T C18 C11 C CR15 0 -5.635 -0.709 -1.217 +68T C19 C12 C CR5 0 -5.571 0.598 -0.803 +68T C20 C13 C CSP 0 -6.617 1.568 -0.781 +68T C21 C14 C CSP 0 -7.518 2.354 -0.737 +68T C22 C15 C CH2 0 -8.635 3.297 -0.666 +68T O5 O4 O O 0 0.571 1.660 1.776 +68T C6 C16 C C 0 0.905 0.474 1.699 +68T N N1 N NH1 0 2.046 0.006 2.344 +68T S S1 S S3 0 3.149 0.940 3.144 +68T O4 O5 O O 0 3.994 0.022 3.845 +68T C7 C17 C CR6 0 4.130 1.720 1.897 +68T C9 C18 C CR6 0 5.253 1.610 -0.239 +68T C10 C19 C CH3 0 5.372 -0.231 -1.853 +68T C8 C20 C CR16 0 4.475 1.012 0.751 +68T C5 C21 C CR6 0 0.158 -0.490 0.818 +68T C4 C22 C CH3 0 2.936 -2.908 0.150 +68T O O6 O O 0 -2.148 -2.926 -1.689 +68T C C23 C CH3 0 -1.716 -4.135 -2.332 +68T S1 S2 S S2 0 -3.969 0.943 -0.264 +68T O6 O7 O OH1 0 -8.394 4.429 -1.462 +68T H1 H1 H H 0 0.394 -3.224 -0.972 +68T H2 H2 H H 0 6.212 3.332 -0.726 +68T H3 H3 H H 0 5.639 4.495 1.193 +68T H4 H4 H H 0 4.344 3.503 2.844 +68T H5 H5 H H 0 -1.554 0.566 0.894 +68T H6 H6 H H 0 -4.336 -2.305 -1.347 +68T H7 H7 H H 0 -6.426 -1.096 -1.549 +68T H8 H8 H H 0 -9.465 2.851 -0.973 +68T H9 H9 H H 0 -8.771 3.579 0.274 +68T H10 H10 H H 0 2.233 -0.811 2.377 +68T H11 H11 H H 0 5.718 -0.868 -1.206 +68T H12 H12 H H 0 5.772 -0.403 -2.721 +68T H13 H13 H H 0 4.407 -0.326 -1.918 +68T H14 H14 H H 0 4.173 0.122 0.647 +68T H15 H15 H H 0 2.565 -3.760 0.433 +68T H16 H16 H H 0 3.807 -2.782 0.561 +68T H17 H17 H H 0 3.029 -2.901 -0.816 +68T H18 H18 H H 0 -0.973 -3.941 -2.926 +68T H19 H19 H H 0 -2.452 -4.504 -2.847 +68T H20 H20 H H 0 -1.439 -4.780 -1.661 +68T H21 H21 H H 0 -9.066 4.936 -1.387 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +68T C1 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(OC){1|H<1>,1|O<2>,1|S<2>,2|C<3>} +68T C2 C[6a](C[6a]C[6a]O)2(H){3|C<3>} +68T C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,1|H<1>,1|O<2>} +68T O1 O(C[6a]C[6a]2)(CH3) +68T O2 O(SC[6a]NO) +68T O3 O(C[6a]C[6a]2)(CH3) +68T C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +68T C12 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|O<2>,1|S<4>} +68T C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +68T C14 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|S<2>,2|C<3>,2|O<2>} +68T C15 C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|H<1>,4|C<3>} +68T C16 C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<2>,1|O<2>,2|C<3>,2|H<1>} +68T C17 C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<2>,2|C<3>} +68T C18 C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>} +68T C19 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<3>,1|H<1>} +68T C20 C(C[5a]C[5a]S[5a])(CC) +68T C21 C(CC[5a])(CHHO) +68T C22 C(CC)(OH)(H)2 +68T O5 O(CC[6a]N) +68T C6 C(C[6a]C[6a]2)(NHS)(O) +68T N N(SC[6a]OO)(CC[6a]O)(H) +68T S S(C[6a]C[6a]2)(NCH)(O)2 +68T O4 O(SC[6a]NO) +68T C7 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>,1|O<2>} +68T C9 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|H<1>,1|S<4>} +68T C10 C(OC[6a])(H)3 +68T C8 C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +68T C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CNO){1|H<1>,2|C<3>} +68T C4 C(OC[6a])(H)3 +68T O O(C[6a]C[6a]2)(CH3) +68T C C(OC[6a])(H)3 +68T S1 S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>} +68T O6 O(CCHH)(H) +68T H1 H(C[6a]C[6a]2) +68T H2 H(C[6a]C[6a]2) +68T H3 H(C[6a]C[6a]2) +68T H4 H(C[6a]C[6a]2) +68T H5 H(C[6a]C[6a]2) +68T H6 H(C[5a]C[5a]2) +68T H7 H(C[5a]C[5a]2) +68T H8 H(CCHO) +68T H9 H(CCHO) +68T H10 H(NCS) +68T H11 H(CHHO) +68T H12 H(CHHO) +68T H13 H(CHHO) +68T H14 H(C[6a]C[6a]2) +68T H15 H(CHHO) +68T H16 H(CHHO) +68T H17 H(CHHO) +68T H18 H(CHHO) +68T H19 H(CHHO) +68T H20 H(CHHO) +68T H21 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -68T C22 O6 SINGLE n 1.417 0.0200 1.417 0.0200 -68T C21 C22 SINGLE n 1.464 0.0100 1.464 0.0100 -68T C20 C21 TRIPLE n 1.192 0.0100 1.192 0.0100 -68T C19 C20 SINGLE n 1.425 0.0114 1.425 0.0114 -68T C18 C19 DOUBLE y 1.385 0.0125 1.385 0.0125 -68T C19 S1 SINGLE y 1.695 0.0200 1.695 0.0200 -68T C17 C18 SINGLE y 1.401 0.0152 1.401 0.0152 -68T C16 C17 DOUBLE y 1.363 0.0200 1.363 0.0200 -68T C16 S1 SINGLE y 1.695 0.0200 1.695 0.0200 -68T C15 C16 SINGLE n 1.464 0.0100 1.464 0.0100 -68T C14 C15 SINGLE y 1.388 0.0100 1.388 0.0100 -68T C1 C15 DOUBLE y 1.404 0.0100 1.404 0.0100 -68T C1 O SINGLE n 1.365 0.0100 1.365 0.0100 -68T O C SINGLE n 1.424 0.0117 1.424 0.0117 -68T C14 C5 DOUBLE y 1.388 0.0100 1.388 0.0100 -68T C1 C2 SINGLE y 1.389 0.0100 1.389 0.0100 -68T C6 C5 SINGLE n 1.490 0.0105 1.490 0.0105 -68T C3 C5 SINGLE y 1.405 0.0100 1.405 0.0100 -68T C2 C3 DOUBLE y 1.386 0.0104 1.386 0.0104 -68T C6 N SINGLE n 1.387 0.0100 1.387 0.0100 -68T N S SINGLE n 1.649 0.0100 1.649 0.0100 -68T O5 C6 DOUBLE n 1.210 0.0100 1.210 0.0100 -68T O2 S DOUBLE n 1.429 0.0100 1.429 0.0100 -68T S O4 DOUBLE n 1.429 0.0100 1.429 0.0100 -68T C3 O1 SINGLE n 1.365 0.0100 1.365 0.0100 -68T S C7 SINGLE n 1.762 0.0152 1.762 0.0152 -68T O1 C4 SINGLE n 1.424 0.0117 1.424 0.0117 -68T C7 C8 DOUBLE y 1.384 0.0100 1.384 0.0100 -68T C13 C7 SINGLE y 1.384 0.0100 1.384 0.0100 -68T C9 C8 SINGLE y 1.384 0.0105 1.384 0.0105 -68T C12 C13 DOUBLE y 1.383 0.0100 1.383 0.0100 -68T O3 C10 SINGLE n 1.424 0.0117 1.424 0.0117 -68T O3 C9 SINGLE n 1.369 0.0100 1.369 0.0100 -68T C11 C9 DOUBLE y 1.386 0.0109 1.386 0.0109 -68T C11 C12 SINGLE y 1.382 0.0116 1.382 0.0116 -68T C2 H1 SINGLE n 1.082 0.0130 0.950 0.0100 -68T C11 H2 SINGLE n 1.082 0.0130 0.942 0.0163 -68T C12 H3 SINGLE n 1.082 0.0130 0.944 0.0165 -68T C13 H4 SINGLE n 1.082 0.0130 0.940 0.0163 -68T C14 H5 SINGLE n 1.082 0.0130 0.935 0.0100 -68T C17 H6 SINGLE n 1.082 0.0130 0.942 0.0154 -68T C18 H7 SINGLE n 1.082 0.0130 0.944 0.0130 -68T C22 H8 SINGLE n 1.089 0.0100 0.990 0.0100 -68T C22 H9 SINGLE n 1.089 0.0100 0.990 0.0100 -68T N H10 SINGLE n 1.016 0.0100 0.834 0.0200 -68T C10 H11 SINGLE n 1.089 0.0100 0.971 0.0157 -68T C10 H12 SINGLE n 1.089 0.0100 0.971 0.0157 -68T C10 H13 SINGLE n 1.089 0.0100 0.971 0.0157 -68T C8 H14 SINGLE n 1.082 0.0130 0.940 0.0147 -68T C4 H15 SINGLE n 1.089 0.0100 0.971 0.0157 -68T C4 H16 SINGLE n 1.089 0.0100 0.971 0.0157 -68T C4 H17 SINGLE n 1.089 0.0100 0.971 0.0157 -68T C H18 SINGLE n 1.089 0.0100 0.971 0.0157 -68T C H19 SINGLE n 1.089 0.0100 0.971 0.0157 -68T C H20 SINGLE n 1.089 0.0100 0.971 0.0157 -68T O6 H21 SINGLE n 0.970 0.0120 0.848 0.0200 +68T C22 O6 SINGLE n 1.404 0.0200 1.404 0.0200 +68T C21 C22 SINGLE n 1.464 0.0100 1.464 0.0100 +68T C20 C21 TRIPLE n 1.196 0.0100 1.196 0.0100 +68T C19 C20 SINGLE n 1.427 0.0100 1.427 0.0100 +68T C18 C19 DOUBLE y 1.374 0.0200 1.374 0.0200 +68T C19 S1 SINGLE y 1.728 0.0100 1.728 0.0100 +68T C17 C18 SINGLE y 1.401 0.0100 1.401 0.0100 +68T C16 C17 DOUBLE y 1.373 0.0200 1.373 0.0200 +68T C16 S1 SINGLE y 1.727 0.0100 1.727 0.0100 +68T C15 C16 SINGLE n 1.477 0.0100 1.477 0.0100 +68T C14 C15 SINGLE y 1.398 0.0108 1.398 0.0108 +68T C1 C15 DOUBLE y 1.400 0.0100 1.400 0.0100 +68T C1 O SINGLE n 1.365 0.0100 1.365 0.0100 +68T O C SINGLE n 1.424 0.0142 1.424 0.0142 +68T C14 C5 DOUBLE y 1.388 0.0133 1.388 0.0133 +68T C1 C2 SINGLE y 1.388 0.0100 1.388 0.0100 +68T C6 C5 SINGLE n 1.494 0.0105 1.494 0.0105 +68T C3 C5 SINGLE y 1.409 0.0100 1.409 0.0100 +68T C2 C3 DOUBLE y 1.386 0.0100 1.386 0.0100 +68T C6 N SINGLE n 1.386 0.0100 1.386 0.0100 +68T N S SINGLE n 1.649 0.0100 1.649 0.0100 +68T O5 C6 DOUBLE n 1.230 0.0143 1.230 0.0143 +68T O2 S DOUBLE n 1.430 0.0100 1.430 0.0100 +68T S O4 DOUBLE n 1.430 0.0100 1.430 0.0100 +68T C3 O1 SINGLE n 1.365 0.0100 1.365 0.0100 +68T S C7 SINGLE n 1.762 0.0140 1.762 0.0140 +68T O1 C4 SINGLE n 1.424 0.0142 1.424 0.0142 +68T C7 C8 DOUBLE y 1.388 0.0100 1.388 0.0100 +68T C13 C7 SINGLE y 1.386 0.0100 1.386 0.0100 +68T C9 C8 SINGLE y 1.387 0.0100 1.387 0.0100 +68T C12 C13 DOUBLE y 1.384 0.0100 1.384 0.0100 +68T O3 C10 SINGLE n 1.424 0.0142 1.424 0.0142 +68T O3 C9 SINGLE n 1.365 0.0100 1.365 0.0100 +68T C11 C9 DOUBLE y 1.385 0.0121 1.385 0.0121 +68T C11 C12 SINGLE y 1.382 0.0125 1.382 0.0125 +68T C2 H1 SINGLE n 1.085 0.0150 0.947 0.0100 +68T C11 H2 SINGLE n 1.085 0.0150 0.945 0.0200 +68T C12 H3 SINGLE n 1.085 0.0150 0.944 0.0172 +68T C13 H4 SINGLE n 1.085 0.0150 0.937 0.0168 +68T C14 H5 SINGLE n 1.085 0.0150 0.946 0.0200 +68T C17 H6 SINGLE n 1.085 0.0150 0.944 0.0200 +68T C18 H7 SINGLE n 1.085 0.0150 0.941 0.0165 +68T C22 H8 SINGLE n 1.092 0.0100 0.991 0.0199 +68T C22 H9 SINGLE n 1.092 0.0100 0.991 0.0199 +68T N H10 SINGLE n 1.013 0.0120 0.839 0.0200 +68T C10 H11 SINGLE n 1.092 0.0100 0.971 0.0159 +68T C10 H12 SINGLE n 1.092 0.0100 0.971 0.0159 +68T C10 H13 SINGLE n 1.092 0.0100 0.971 0.0159 +68T C8 H14 SINGLE n 1.085 0.0150 0.947 0.0100 +68T C4 H15 SINGLE n 1.092 0.0100 0.971 0.0159 +68T C4 H16 SINGLE n 1.092 0.0100 0.971 0.0159 +68T C4 H17 SINGLE n 1.092 0.0100 0.971 0.0159 +68T C H18 SINGLE n 1.092 0.0100 0.971 0.0159 +68T C H19 SINGLE n 1.092 0.0100 0.971 0.0159 +68T C H20 SINGLE n 1.092 0.0100 0.971 0.0159 +68T O6 H21 SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -148,97 +208,98 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -68T C15 C1 O 116.527 1.92 -68T C15 C1 C2 120.488 1.50 -68T O C1 C2 122.985 1.50 -68T C1 C2 C3 119.802 1.50 -68T C1 C2 H1 120.103 1.50 -68T C3 C2 H1 120.096 1.50 -68T C5 C3 C2 120.425 1.50 -68T C5 C3 O1 116.989 1.50 -68T C2 C3 O1 122.586 1.50 -68T C3 O1 C4 118.009 1.50 -68T C10 O3 C9 117.529 1.50 -68T C9 C11 C12 119.283 1.50 -68T C9 C11 H2 120.324 1.50 -68T C12 C11 H2 120.393 1.50 -68T C13 C12 C11 120.995 1.50 -68T C13 C12 H3 119.586 1.50 -68T C11 C12 H3 119.419 1.50 -68T C7 C13 C12 118.928 1.50 -68T C7 C13 H4 120.545 1.50 -68T C12 C13 H4 120.526 1.50 -68T C15 C14 C5 120.561 1.50 -68T C15 C14 H5 119.745 1.50 -68T C5 C14 H5 119.694 1.50 -68T C16 C15 C14 120.201 1.61 -68T C16 C15 C1 120.652 1.80 -68T C14 C15 C1 119.147 1.50 -68T C17 C16 S1 108.391 3.00 -68T C17 C16 C15 131.062 2.36 -68T S1 C16 C15 120.547 3.00 -68T C18 C17 C16 107.565 1.50 -68T C18 C17 H6 125.833 1.50 -68T C16 C17 H6 126.602 1.50 -68T C19 C18 C17 107.262 1.50 -68T C19 C18 H7 127.270 2.63 -68T C17 C18 H7 125.468 1.50 -68T C20 C19 C18 130.597 1.50 -68T C20 C19 S1 121.012 3.00 -68T C18 C19 S1 108.391 3.00 -68T C21 C20 C19 177.524 1.50 -68T C22 C21 C20 180.000 3.00 -68T O6 C22 C21 109.984 1.89 -68T O6 C22 H8 109.175 1.50 -68T O6 C22 H9 109.175 1.50 -68T C21 C22 H8 109.370 1.50 -68T C21 C22 H9 109.370 1.50 -68T H8 C22 H9 108.291 1.50 -68T C5 C6 N 116.771 1.50 -68T C5 C6 O5 121.714 1.50 -68T N C6 O5 121.515 1.50 -68T C6 N S 123.601 1.50 -68T C6 N H10 121.983 3.00 -68T S N H10 114.416 2.88 -68T N S O2 106.693 2.92 -68T N S O4 106.693 2.92 -68T N S C7 105.361 1.50 -68T O2 S O4 119.599 1.50 -68T O2 S C7 107.960 1.50 -68T O4 S C7 107.960 1.50 -68T S C7 C8 119.657 1.50 -68T S C7 C13 119.900 1.50 -68T C8 C7 C13 120.444 1.50 -68T C8 C9 O3 121.159 3.00 -68T C8 C9 C11 119.721 1.50 -68T O3 C9 C11 119.120 3.00 -68T O3 C10 H11 109.428 1.50 -68T O3 C10 H12 109.428 1.50 -68T O3 C10 H13 109.428 1.50 -68T H11 C10 H12 109.509 1.50 -68T H11 C10 H13 109.509 1.50 -68T H12 C10 H13 109.509 1.50 -68T C7 C8 C9 120.629 1.50 -68T C7 C8 H14 119.813 1.50 -68T C9 C8 H14 119.559 1.50 -68T C14 C5 C6 118.313 2.89 -68T C14 C5 C3 119.577 1.50 -68T C6 C5 C3 122.110 3.00 -68T O1 C4 H15 109.428 1.50 -68T O1 C4 H16 109.428 1.50 -68T O1 C4 H17 109.428 1.50 -68T H15 C4 H16 109.509 1.50 -68T H15 C4 H17 109.509 1.50 -68T H16 C4 H17 109.509 1.50 -68T C1 O C 117.877 1.50 -68T O C H18 109.428 1.50 -68T O C H19 109.428 1.50 -68T O C H20 109.428 1.50 -68T H18 C H19 109.509 1.50 -68T H18 C H20 109.509 1.50 -68T H19 C H20 109.509 1.50 -68T C19 S1 C16 108.391 3.00 -68T C22 O6 H21 109.016 3.00 +68T C15 C1 O 116.458 1.50 +68T C15 C1 C2 120.287 1.50 +68T O C1 C2 123.255 1.50 +68T C1 C2 C3 119.582 1.50 +68T C1 C2 H1 120.074 1.50 +68T C3 C2 H1 120.345 1.50 +68T C5 C3 C2 120.700 1.50 +68T C5 C3 O1 116.785 1.50 +68T C2 C3 O1 122.515 1.50 +68T C3 O1 C4 117.934 2.75 +68T C10 O3 C9 117.513 1.50 +68T C9 C11 C12 119.383 1.50 +68T C9 C11 H2 120.248 1.50 +68T C12 C11 H2 120.369 1.50 +68T C13 C12 C11 121.245 1.50 +68T C13 C12 H3 119.471 1.50 +68T C11 C12 H3 119.284 1.50 +68T C7 C13 C12 119.005 1.50 +68T C7 C13 H4 120.498 1.50 +68T C12 C13 H4 120.498 1.50 +68T C15 C14 C5 121.283 1.50 +68T C15 C14 H5 119.366 1.50 +68T C5 C14 H5 119.350 1.50 +68T C16 C15 C14 120.239 1.50 +68T C16 C15 C1 121.066 1.50 +68T C14 C15 C1 118.695 1.50 +68T C17 C16 S1 110.325 1.50 +68T C17 C16 C15 128.634 1.50 +68T S1 C16 C15 121.041 2.16 +68T C18 C17 C16 112.976 1.50 +68T C18 C17 H6 123.483 1.50 +68T C16 C17 H6 123.541 1.92 +68T C19 C18 C17 110.862 3.00 +68T C19 C18 H7 124.455 2.02 +68T C17 C18 H7 124.683 1.50 +68T C20 C19 C18 128.849 3.00 +68T C20 C19 S1 121.488 3.00 +68T C18 C19 S1 109.662 1.50 +68T C21 C20 C19 180.000 3.00 +68T C22 C21 C20 180.000 3.00 +68T O6 C22 C21 110.212 3.00 +68T O6 C22 H8 109.176 1.65 +68T O6 C22 H9 109.176 1.65 +68T C21 C22 H8 109.299 1.50 +68T C21 C22 H9 109.299 1.50 +68T H8 C22 H9 107.686 1.50 +68T C5 C6 N 116.716 1.52 +68T C5 C6 O5 121.679 1.80 +68T N C6 O5 121.605 1.50 +68T C6 N S 123.707 1.50 +68T C6 N H10 121.769 3.00 +68T S N H10 114.523 3.00 +68T N S O2 106.708 3.00 +68T N S O4 106.708 3.00 +68T N S C7 105.444 1.50 +68T O2 S O4 119.639 1.50 +68T O2 S C7 107.904 1.50 +68T O4 S C7 107.904 1.50 +68T S C7 C8 119.655 1.50 +68T S C7 C13 119.844 1.50 +68T C8 C7 C13 120.501 1.50 +68T C8 C9 O3 120.313 3.00 +68T C8 C9 C11 119.853 1.50 +68T O3 C9 C11 119.834 3.00 +68T O3 C10 H11 109.437 1.50 +68T O3 C10 H12 109.437 1.50 +68T O3 C10 H13 109.437 1.50 +68T H11 C10 H12 109.501 1.55 +68T H11 C10 H13 109.501 1.55 +68T H12 C10 H13 109.501 1.55 +68T C7 C8 C9 120.013 1.50 +68T C7 C8 H14 120.084 1.50 +68T C9 C8 H14 119.902 1.50 +68T C14 C5 C6 118.438 3.00 +68T C14 C5 C3 119.453 1.50 +68T C6 C5 C3 122.109 3.00 +68T O1 C4 H15 109.437 1.50 +68T O1 C4 H16 109.437 1.50 +68T O1 C4 H17 109.437 1.50 +68T H15 C4 H16 109.501 1.55 +68T H15 C4 H17 109.501 1.55 +68T H16 C4 H17 109.501 1.55 +68T C1 O C 117.888 1.50 +68T O C H18 109.437 1.50 +68T O C H19 109.437 1.50 +68T O C H20 109.437 1.50 +68T H18 C H19 109.501 1.55 +68T H18 C H20 109.501 1.55 +68T H19 C H20 109.501 1.55 +68T C19 S1 C16 96.174 1.50 +68T C22 O6 H21 107.298 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -249,38 +310,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -68T const_59 O C1 C2 C3 180.000 10.0 2 -68T const_24 O C1 C15 C16 0.000 10.0 2 -68T sp2_sp2_5 C15 C1 O C 180.000 5.0 2 -68T sp2_sp2_1 C14 C15 C16 C17 180.000 5.0 2 -68T const_41 S1 C16 C17 C18 0.000 10.0 2 -68T const_55 C17 C16 S1 C19 0.000 10.0 2 -68T const_45 C16 C17 C18 C19 0.000 10.0 2 -68T const_50 C17 C18 C19 C20 180.000 10.0 2 -68T other_tor_2 C21 C20 C19 C18 90.000 10.0 1 -68T const_54 C20 C19 S1 C16 180.000 10.0 2 -68T other_tor_1 C19 C20 C21 C22 180.000 10.0 1 -68T sp3_sp3_4 C20 C21 C22 O6 180.000 10.0 3 -68T sp3_sp3_1 C21 C22 O6 H21 180.000 10.0 3 -68T sp2_sp2_13 O5 C6 N S 0.000 5.0 2 -68T sp2_sp2_7 C14 C5 C6 N 180.000 5.0 2 -68T const_38 C1 C2 C3 O1 180.000 10.0 2 -68T sp2_sp3_2 C6 N S O2 120.000 10.0 6 -68T sp2_sp3_9 C8 C7 S N 30.000 10.0 6 -68T const_11 S C7 C8 C9 180.000 10.0 2 -68T const_sp2_sp2_6 C7 C8 C9 O3 180.000 5.0 2 -68T sp3_sp3_8 H18 C O C1 -60.000 10.0 3 -68T const_36 O1 C3 C5 C6 0.000 10.0 2 -68T sp2_sp2_15 C5 C3 O1 C4 180.000 5.0 2 -68T sp3_sp3_12 H15 C4 O1 C3 -60.000 10.0 3 -68T sp2_sp2_17 C8 C9 O3 C10 180.000 5.0 2 -68T sp3_sp3_16 H11 C10 O3 C9 -60.000 10.0 3 -68T const_sp2_sp2_2 C12 C11 C9 O3 180.000 5.0 2 -68T const_61 C9 C11 C12 C13 0.000 10.0 2 -68T const_17 C11 C12 C13 C7 0.000 10.0 2 -68T const_14 C12 C13 C7 S 180.000 10.0 2 -68T const_26 C5 C14 C15 C16 180.000 10.0 2 -68T const_30 C15 C14 C5 C6 180.000 10.0 2 +68T const_0 O C1 C2 C3 180.000 0.0 1 +68T const_1 O C1 C15 C16 0.000 0.0 1 +68T sp2_sp2_1 C15 C1 O C 180.000 5.0 2 +68T sp2_sp2_2 C14 C15 C16 C17 180.000 5.0 2 +68T const_2 S1 C16 C17 C18 0.000 0.0 1 +68T const_3 C17 C16 S1 C19 0.000 0.0 1 +68T const_4 C16 C17 C18 C19 0.000 0.0 1 +68T const_5 C17 C18 C19 C20 180.000 0.0 1 +68T const_6 C20 C19 S1 C16 180.000 0.0 1 +68T sp3_sp3_1 C21 C22 O6 H21 180.000 10.0 3 +68T sp2_sp2_3 O5 C6 N S 0.000 5.0 2 +68T sp2_sp2_4 C14 C5 C6 N 180.000 5.0 2 +68T const_7 C1 C2 C3 O1 180.000 0.0 1 +68T sp2_sp3_1 C6 N S O2 120.000 20.0 6 +68T sp2_sp3_2 C8 C7 S N 30.000 20.0 6 +68T const_8 S C7 C8 C9 180.000 0.0 1 +68T const_9 C7 C8 C9 O3 180.000 0.0 1 +68T sp2_sp3_3 H18 C O C1 -60.000 20.0 3 +68T const_10 O1 C3 C5 C6 0.000 0.0 1 +68T sp2_sp2_5 C5 C3 O1 C4 180.000 5.0 2 +68T sp2_sp3_4 H15 C4 O1 C3 -60.000 20.0 3 +68T sp2_sp2_6 C8 C9 O3 C10 180.000 5.0 2 +68T sp2_sp3_5 H11 C10 O3 C9 -60.000 20.0 3 +68T const_11 C12 C11 C9 O3 180.000 0.0 1 +68T const_12 C9 C11 C12 C13 0.000 0.0 1 +68T const_13 C11 C12 C13 C7 0.000 0.0 1 +68T const_14 C12 C13 C7 S 180.000 0.0 1 +68T const_15 C5 C14 C15 C16 180.000 0.0 1 +68T const_16 C15 C14 C5 C6 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -289,72 +348,98 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -68T chir_1 S O2 O4 N both +68T chir_1 S O2 O4 N both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -68T plan-1 C1 0.020 -68T plan-1 C14 0.020 -68T plan-1 C15 0.020 -68T plan-1 C16 0.020 -68T plan-1 C2 0.020 -68T plan-1 C3 0.020 -68T plan-1 C5 0.020 -68T plan-1 C6 0.020 -68T plan-1 H1 0.020 -68T plan-1 H5 0.020 -68T plan-1 O 0.020 -68T plan-1 O1 0.020 -68T plan-2 C15 0.020 -68T plan-2 C16 0.020 -68T plan-2 C17 0.020 -68T plan-2 C18 0.020 -68T plan-2 C19 0.020 -68T plan-2 C20 0.020 -68T plan-2 H6 0.020 -68T plan-2 H7 0.020 -68T plan-2 S1 0.020 -68T plan-3 C11 0.020 -68T plan-3 C12 0.020 -68T plan-3 C13 0.020 -68T plan-3 C7 0.020 -68T plan-3 C8 0.020 -68T plan-3 C9 0.020 -68T plan-3 H14 0.020 -68T plan-3 H2 0.020 -68T plan-3 H3 0.020 -68T plan-3 H4 0.020 -68T plan-3 O3 0.020 -68T plan-3 S 0.020 -68T plan-4 C5 0.020 -68T plan-4 C6 0.020 -68T plan-4 N 0.020 -68T plan-4 O5 0.020 -68T plan-5 C6 0.020 -68T plan-5 H10 0.020 -68T plan-5 N 0.020 -68T plan-5 S 0.020 +68T plan-1 C1 0.020 +68T plan-1 C14 0.020 +68T plan-1 C15 0.020 +68T plan-1 C16 0.020 +68T plan-1 C2 0.020 +68T plan-1 C3 0.020 +68T plan-1 C5 0.020 +68T plan-1 C6 0.020 +68T plan-1 H1 0.020 +68T plan-1 H5 0.020 +68T plan-1 O 0.020 +68T plan-1 O1 0.020 +68T plan-2 C15 0.020 +68T plan-2 C16 0.020 +68T plan-2 C17 0.020 +68T plan-2 C18 0.020 +68T plan-2 C19 0.020 +68T plan-2 C20 0.020 +68T plan-2 H6 0.020 +68T plan-2 H7 0.020 +68T plan-2 S1 0.020 +68T plan-3 C11 0.020 +68T plan-3 C12 0.020 +68T plan-3 C13 0.020 +68T plan-3 C7 0.020 +68T plan-3 C8 0.020 +68T plan-3 C9 0.020 +68T plan-3 H14 0.020 +68T plan-3 H2 0.020 +68T plan-3 H3 0.020 +68T plan-3 H4 0.020 +68T plan-3 O3 0.020 +68T plan-3 S 0.020 +68T plan-4 C5 0.020 +68T plan-4 C6 0.020 +68T plan-4 N 0.020 +68T plan-4 O5 0.020 +68T plan-5 C6 0.020 +68T plan-5 H10 0.020 +68T plan-5 N 0.020 +68T plan-5 S 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +68T ring-1 C1 YES +68T ring-1 C2 YES +68T ring-1 C3 YES +68T ring-1 C14 YES +68T ring-1 C15 YES +68T ring-1 C5 YES +68T ring-2 C16 YES +68T ring-2 C17 YES +68T ring-2 C18 YES +68T ring-2 C19 YES +68T ring-2 S1 YES +68T ring-3 C11 YES +68T ring-3 C12 YES +68T ring-3 C13 YES +68T ring-3 C7 YES +68T ring-3 C9 YES +68T ring-3 C8 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -68T SMILES ACDLabs 12.01 c1(cc(OC)c(cc1c2ccc(s2)C#CCO)C(=O)NS(=O)(c3cccc(OC)c3)=O)OC -68T InChI InChI 1.03 InChI=1S/C23H21NO7S2/c1-29-15-6-4-8-17(12-15)33(27,28)24-23(26)19-13-18(20(30-2)14-21(19)31-3)22-10-9-16(32-22)7-5-11-25/h4,6,8-10,12-14,25H,11H2,1-3H3,(H,24,26) -68T InChIKey InChI 1.03 GFHHFWCGCHIDBF-UHFFFAOYSA-N -68T SMILES_CANONICAL CACTVS 3.385 COc1cccc(c1)[S](=O)(=O)NC(=O)c2cc(c(OC)cc2OC)c3sc(cc3)C#CCO -68T SMILES CACTVS 3.385 COc1cccc(c1)[S](=O)(=O)NC(=O)c2cc(c(OC)cc2OC)c3sc(cc3)C#CCO -68T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 COc1cccc(c1)S(=O)(=O)NC(=O)c2cc(c(cc2OC)OC)c3ccc(s3)C#CCO -68T SMILES "OpenEye OEToolkits" 2.0.4 COc1cccc(c1)S(=O)(=O)NC(=O)c2cc(c(cc2OC)OC)c3ccc(s3)C#CCO +68T SMILES ACDLabs 12.01 "c1(cc(OC)c(cc1c2ccc(s2)C#CCO)C(=O)NS(=O)(c3cccc(OC)c3)=O)OC" +68T InChI InChI 1.03 "InChI=1S/C23H21NO7S2/c1-29-15-6-4-8-17(12-15)33(27,28)24-23(26)19-13-18(20(30-2)14-21(19)31-3)22-10-9-16(32-22)7-5-11-25/h4,6,8-10,12-14,25H,11H2,1-3H3,(H,24,26)" +68T InChIKey InChI 1.03 GFHHFWCGCHIDBF-UHFFFAOYSA-N +68T SMILES_CANONICAL CACTVS 3.385 "COc1cccc(c1)[S](=O)(=O)NC(=O)c2cc(c(OC)cc2OC)c3sc(cc3)C#CCO" +68T SMILES CACTVS 3.385 "COc1cccc(c1)[S](=O)(=O)NC(=O)c2cc(c(OC)cc2OC)c3sc(cc3)C#CCO" +68T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "COc1cccc(c1)S(=O)(=O)NC(=O)c2cc(c(cc2OC)OC)c3ccc(s3)C#CCO" +68T SMILES "OpenEye OEToolkits" 2.0.4 "COc1cccc(c1)S(=O)(=O)NC(=O)c2cc(c(cc2OC)OC)c3ccc(s3)C#CCO" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -68T acedrg 243 "dictionary generator" -68T acedrg_database 11 "data source" -68T rdkit 2017.03.2 "Chemoinformatics tool" -68T refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +68T acedrg 326 "dictionary generator" +68T acedrg_database 12 "data source" +68T rdkit 2023.03.3 "Chemoinformatics tool" +68T servalcat 0.4.120 'optimization tool' diff --git a/6/697.cif b/6/697.cif index f6e86a5b8..987a3e7d3 100644 --- a/6/697.cif +++ b/6/697.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,87 +7,122 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -697 697 5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-CARBONITRILE NON-POLYMER 28 19 . -# +697 697 "5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-CARBONITRILE" NON-POLYMER 28 19 . + data_comp_697 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -697 C1 C CR6 0 25.909 35.977 41.542 -697 C2 C CR16 0 27.078 35.296 41.865 -697 C3 C CR16 0 28.201 35.430 41.065 -697 C4 C CR6 0 28.191 36.239 39.928 -697 C5 C CR16 0 27.007 36.914 39.619 -697 C6 C CR16 0 25.878 36.788 40.413 -697 O11 O OH1 0 24.792 35.848 42.332 -697 C12 C CR5 0 29.388 36.362 39.101 -697 C13 C CR15 0 30.618 35.815 39.173 -697 C14 C CR56 0 31.383 36.313 38.070 -697 C15 C CR56 0 30.516 37.174 37.367 -697 O16 O O2 0 29.294 37.206 37.996 -697 C17 C CR16 0 32.697 36.127 37.604 -697 C18 C CR6 0 33.104 36.791 36.469 -697 C19 C CR16 0 32.257 37.639 35.773 -697 C20 C CR6 0 30.945 37.845 36.212 -697 O23 O OH1 0 34.388 36.608 36.014 -697 C7 C CSP 0 30.081 38.730 35.476 -697 N27 N NSP 0 29.407 39.455 34.891 -697 H2 H H 0 27.106 34.746 42.628 -697 H3 H H 0 28.985 34.963 41.297 -697 H5 H H 0 26.967 37.468 38.859 -697 H6 H H 0 25.091 37.251 40.188 -697 H11 H H 0 24.008 35.890 41.979 -697 H13 H H 0 30.920 35.213 39.832 -697 H17 H H 0 33.289 35.553 38.064 -697 H19 H H 0 32.556 38.084 34.998 -697 H23 H H 0 34.829 37.274 35.692 +697 C1 C1 C CR6 0 -4.393 0.719 -1.030 +697 C2 C2 C CR16 0 -3.458 1.181 -1.943 +697 C3 C3 C CR16 0 -2.109 1.004 -1.706 +697 C4 C4 C CR6 0 -1.650 0.362 -0.553 +697 C5 C5 C CR16 0 -2.610 -0.097 0.356 +697 C6 C6 C CR16 0 -3.960 0.078 0.123 +697 O11 O11 O OH1 0 -5.719 0.918 -1.311 +697 C12 C12 C CR5 0 -0.220 0.185 -0.321 +697 C13 C13 C CR15 0 0.885 0.527 -1.023 +697 C14 C14 C CR56 0 2.029 0.081 -0.277 +697 C15 C15 C CR56 0 1.518 -0.525 0.874 +697 O16 O16 O O 0 0.144 -0.467 0.857 +697 C17 C17 C CR16 0 3.418 0.136 -0.470 +697 C18 C18 C CR6 0 4.255 -0.408 0.478 +697 C19 C19 C CR16 0 3.757 -1.015 1.630 +697 C20 C20 C CR6 0 2.388 -1.086 1.850 +697 O23 O23 O OH1 0 5.600 -0.319 0.226 +697 C7 C7 C CSP 0 1.834 -1.703 3.024 +697 N27 N27 N NSP 0 1.393 -2.193 3.957 +697 H2 H2 H H 0 -3.744 1.616 -2.727 +697 H3 H3 H H 0 -1.490 1.325 -2.339 +697 H5 H5 H H 0 -2.339 -0.534 1.144 +697 H6 H6 H H 0 -4.588 -0.239 0.748 +697 H11 H11 H H 0 -6.248 0.609 -0.706 +697 H13 H13 H H 0 0.900 0.976 -1.852 +697 H17 H17 H H 0 3.772 0.536 -1.231 +697 H19 H19 H H 0 4.345 -1.384 2.272 +697 H23 H23 H H 0 6.051 -0.681 0.863 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +697 C1 C[6a](C[6a]C[6a]H)2(OH){1|C<3>,2|H<1>} +697 C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +697 C3 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|O<2>} +697 C4 C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>} +697 C5 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|O<2>} +697 C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +697 O11 O(C[6a]C[6a]2)(H) +697 C12 C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>} +697 C13 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H){1|H<1>,4|C<3>} +697 C14 C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<2>,1|O<2>,2|C<3>} +697 C15 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(O[5a]C[5a]){2|C<3>,3|H<1>} +697 O16 O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<2>,1|H<1>,4|C<3>} +697 C17 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]O)(H){1|O<2>,2|C<3>,2|H<1>} +697 C18 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(OH){1|C<2>,2|C<3>} +697 C19 C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +697 C20 C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(CN){1|O<2>,3|C<3>} +697 O23 O(C[6a]C[6a]2)(H) +697 C7 C(C[6a]C[5a,6a]C[6a])(N) +697 N27 N(CC[6a]) +697 H2 H(C[6a]C[6a]2) +697 H3 H(C[6a]C[6a]2) +697 H5 H(C[6a]C[6a]2) +697 H6 H(C[6a]C[6a]2) +697 H11 H(OC[6a]) +697 H13 H(C[5a]C[5a,6a]C[5a]) +697 H17 H(C[6a]C[5a,6a]C[6a]) +697 H19 H(C[6a]C[6a]2) +697 H23 H(OC[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -697 C1 C2 DOUBLE y 1.388 0.0100 1.388 0.0100 -697 C1 C6 SINGLE y 1.388 0.0100 1.388 0.0100 -697 C1 O11 SINGLE n 1.374 0.0155 1.374 0.0155 -697 C2 C3 SINGLE y 1.382 0.0100 1.382 0.0100 -697 C3 C4 DOUBLE y 1.391 0.0104 1.391 0.0104 -697 C4 C5 SINGLE y 1.391 0.0104 1.391 0.0104 -697 C4 C12 SINGLE n 1.455 0.0100 1.455 0.0100 -697 C5 C6 DOUBLE y 1.382 0.0100 1.382 0.0100 -697 C12 C13 DOUBLE y 1.345 0.0100 1.345 0.0100 -697 C12 O16 SINGLE y 1.391 0.0100 1.391 0.0100 -697 C13 C14 SINGLE y 1.432 0.0100 1.432 0.0100 -697 C14 C15 DOUBLE y 1.414 0.0200 1.414 0.0200 -697 C14 C17 SINGLE y 1.403 0.0100 1.403 0.0100 -697 C15 O16 SINGLE y 1.376 0.0100 1.376 0.0100 -697 C15 C20 SINGLE y 1.395 0.0199 1.395 0.0199 -697 C17 C18 DOUBLE y 1.365 0.0151 1.365 0.0151 -697 C18 C19 SINGLE y 1.381 0.0100 1.381 0.0100 -697 C18 O23 SINGLE n 1.374 0.0155 1.374 0.0155 -697 C19 C20 DOUBLE y 1.391 0.0136 1.391 0.0136 -697 C20 C7 SINGLE n 1.439 0.0100 1.439 0.0100 -697 C7 N27 TRIPLE n 1.149 0.0200 1.149 0.0200 -697 C2 H2 SINGLE n 1.082 0.0130 0.941 0.0179 -697 C3 H3 SINGLE n 1.082 0.0130 0.942 0.0166 -697 C5 H5 SINGLE n 1.082 0.0130 0.942 0.0166 -697 C6 H6 SINGLE n 1.082 0.0130 0.941 0.0179 -697 O11 H11 SINGLE n 0.966 0.0059 0.861 0.0200 -697 C13 H13 SINGLE n 1.082 0.0130 0.942 0.0103 -697 C17 H17 SINGLE n 1.082 0.0130 0.944 0.0200 -697 C19 H19 SINGLE n 1.082 0.0130 0.942 0.0168 -697 O23 H23 SINGLE n 0.966 0.0059 0.861 0.0200 +697 C1 C2 DOUBLE y 1.387 0.0100 1.387 0.0100 +697 C1 C6 SINGLE y 1.387 0.0100 1.387 0.0100 +697 C1 O11 SINGLE n 1.365 0.0137 1.365 0.0137 +697 C2 C3 SINGLE y 1.381 0.0100 1.381 0.0100 +697 C3 C4 DOUBLE y 1.395 0.0110 1.395 0.0110 +697 C4 C5 SINGLE y 1.395 0.0110 1.395 0.0110 +697 C4 C12 SINGLE n 1.453 0.0100 1.453 0.0100 +697 C5 C6 DOUBLE y 1.381 0.0100 1.381 0.0100 +697 C12 C13 DOUBLE y 1.349 0.0112 1.349 0.0112 +697 C12 O16 SINGLE y 1.391 0.0100 1.391 0.0100 +697 C13 C14 SINGLE y 1.437 0.0100 1.437 0.0100 +697 C14 C15 DOUBLE y 1.405 0.0153 1.405 0.0153 +697 C14 C17 SINGLE y 1.403 0.0100 1.403 0.0100 +697 C15 O16 SINGLE y 1.377 0.0106 1.377 0.0106 +697 C15 C20 SINGLE y 1.424 0.0115 1.424 0.0115 +697 C17 C18 DOUBLE y 1.376 0.0100 1.376 0.0100 +697 C18 C19 SINGLE y 1.389 0.0115 1.389 0.0115 +697 C18 O23 SINGLE n 1.368 0.0100 1.368 0.0100 +697 C19 C20 DOUBLE y 1.389 0.0141 1.389 0.0141 +697 C20 C7 SINGLE n 1.437 0.0100 1.437 0.0100 +697 C7 N27 TRIPLE n 1.143 0.0100 1.143 0.0100 +697 C2 H2 SINGLE n 1.085 0.0150 0.941 0.0175 +697 C3 H3 SINGLE n 1.085 0.0150 0.942 0.0148 +697 C5 H5 SINGLE n 1.085 0.0150 0.942 0.0148 +697 C6 H6 SINGLE n 1.085 0.0150 0.941 0.0175 +697 O11 H11 SINGLE n 0.966 0.0059 0.858 0.0200 +697 C13 H13 SINGLE n 1.085 0.0150 0.943 0.0100 +697 C17 H17 SINGLE n 1.085 0.0150 0.930 0.0100 +697 C19 H19 SINGLE n 1.085 0.0150 0.945 0.0181 +697 O23 H23 SINGLE n 0.966 0.0059 0.858 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -96,52 +130,53 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -697 C2 C1 C6 119.444 1.50 -697 C2 C1 O11 120.278 3.00 -697 C6 C1 O11 120.278 3.00 -697 C1 C2 C3 119.844 1.50 -697 C1 C2 H2 120.034 1.50 -697 C3 C2 H2 120.122 1.50 -697 C2 C3 C4 121.224 1.50 -697 C2 C3 H3 119.244 1.50 -697 C4 C3 H3 119.532 1.50 -697 C3 C4 C5 118.421 1.50 -697 C3 C4 C12 120.790 1.50 -697 C5 C4 C12 120.790 1.50 -697 C4 C5 C6 121.224 1.50 -697 C4 C5 H5 119.532 1.50 -697 C6 C5 H5 119.244 1.50 -697 C1 C6 C5 119.844 1.50 -697 C1 C6 H6 120.034 1.50 -697 C5 C6 H6 120.122 1.50 -697 C1 O11 H11 120.000 3.00 -697 C4 C12 C13 133.927 1.50 -697 C4 C12 O16 115.669 1.50 -697 C13 C12 O16 110.403 1.50 -697 C12 C13 C14 107.287 1.50 -697 C12 C13 H13 126.322 1.50 -697 C14 C13 H13 126.391 1.50 -697 C13 C14 C15 105.888 1.50 -697 C13 C14 C17 134.532 1.50 -697 C15 C14 C17 119.580 1.50 -697 C14 C15 O16 109.730 1.50 -697 C14 C15 C20 121.622 2.05 -697 O16 C15 C20 128.648 1.50 -697 C12 O16 C15 106.691 1.50 -697 C14 C17 C18 118.867 1.50 -697 C14 C17 H17 120.437 1.50 -697 C18 C17 H17 120.696 1.50 -697 C17 C18 C19 121.253 1.50 -697 C17 C18 O23 119.374 3.00 -697 C19 C18 O23 119.374 3.00 -697 C18 C19 C20 119.968 1.50 -697 C18 C19 H19 120.719 1.50 -697 C20 C19 H19 119.314 1.50 -697 C15 C20 C19 118.710 1.50 -697 C15 C20 C7 121.800 2.65 -697 C19 C20 C7 119.490 1.50 -697 C18 O23 H23 120.000 3.00 -697 C20 C7 N27 177.968 1.50 +697 C2 C1 C6 119.545 1.50 +697 C2 C1 O11 120.228 3.00 +697 C6 C1 O11 120.228 3.00 +697 C1 C2 C3 119.911 1.50 +697 C1 C2 H2 120.000 1.50 +697 C3 C2 H2 120.089 1.50 +697 C2 C3 C4 121.110 1.50 +697 C2 C3 H3 119.301 1.50 +697 C4 C3 H3 119.589 1.50 +697 C3 C4 C5 118.413 1.50 +697 C3 C4 C12 120.793 1.50 +697 C5 C4 C12 120.793 1.50 +697 C4 C5 C6 121.110 1.50 +697 C4 C5 H5 119.589 1.50 +697 C6 C5 H5 119.301 1.50 +697 C1 C6 C5 119.911 1.50 +697 C1 C6 H6 120.000 1.50 +697 C5 C6 H6 120.089 1.50 +697 C1 O11 H11 109.970 3.00 +697 C4 C12 C13 133.708 1.50 +697 C4 C12 O16 115.622 1.50 +697 C13 C12 O16 110.669 1.50 +697 C12 C13 C14 107.082 1.50 +697 C12 C13 H13 126.399 1.50 +697 C14 C13 H13 126.519 1.50 +697 C13 C14 C15 105.909 1.50 +697 C13 C14 C17 134.615 3.00 +697 C15 C14 C17 119.476 1.50 +697 C14 C15 O16 109.690 1.50 +697 C14 C15 C20 121.572 3.00 +697 O16 C15 C20 128.737 2.09 +697 C12 O16 C15 106.649 1.50 +697 C14 C17 C18 118.802 1.50 +697 C14 C17 H17 120.771 1.50 +697 C18 C17 H17 120.427 1.50 +697 C17 C18 C19 121.220 1.50 +697 C17 C18 O23 119.805 3.00 +697 C19 C18 O23 118.975 3.00 +697 C18 C19 C20 119.960 1.59 +697 C18 C19 H19 120.585 1.50 +697 C20 C19 H19 119.455 1.50 +697 C15 C20 C19 118.969 3.00 +697 C15 C20 C7 119.282 3.00 +697 C19 C20 C7 121.749 3.00 +697 C18 O23 H23 109.369 1.50 +697 C20 C7 N27 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -152,77 +187,108 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -697 const_33 O11 C1 C2 C3 180.000 10.0 2 -697 const_53 O11 C1 C6 C5 180.000 10.0 2 -697 sp2_sp2_1 C2 C1 O11 H11 180.000 5.0 2 -697 const_13 C14 C15 O16 C12 0.000 10.0 2 -697 const_16 C14 C15 C20 C7 180.000 10.0 2 -697 const_28 C14 C17 C18 O23 180.000 10.0 2 -697 const_25 O23 C18 C19 C20 180.000 10.0 2 -697 sp2_sp2_7 C17 C18 O23 H23 180.000 5.0 2 -697 const_20 C18 C19 C20 C7 180.000 10.0 2 -697 other_tor_1 N27 C7 C20 C15 90.000 10.0 1 -697 const_35 C1 C2 C3 C4 0.000 10.0 2 -697 const_39 C2 C3 C4 C5 0.000 10.0 2 -697 const_43 C3 C4 C5 C6 0.000 10.0 2 -697 sp2_sp2_3 C13 C12 C4 C3 180.000 5.0 2 -697 const_47 C4 C5 C6 C1 0.000 10.0 2 -697 const_56 C4 C12 O16 C15 180.000 10.0 2 -697 const_sp2_sp2_3 C4 C12 C13 C14 180.000 5.0 2 -697 const_sp2_sp2_5 C12 C13 C14 C15 0.000 5.0 2 -697 const_sp2_sp2_9 C13 C14 C15 O16 0.000 5.0 2 -697 const_59 C13 C14 C17 C18 180.000 10.0 2 +697 const_0 O11 C1 C2 C3 180.000 0.0 1 +697 const_1 O11 C1 C6 C5 180.000 0.0 1 +697 sp2_sp2_1 C2 C1 O11 H11 180.000 5.0 2 +697 const_2 C14 C15 O16 C12 0.000 0.0 1 +697 const_3 C14 C15 C20 C7 180.000 0.0 1 +697 const_4 C14 C17 C18 O23 180.000 0.0 1 +697 const_5 O23 C18 C19 C20 180.000 0.0 1 +697 sp2_sp2_2 C17 C18 O23 H23 180.000 5.0 2 +697 const_6 C18 C19 C20 C7 180.000 0.0 1 +697 const_7 C1 C2 C3 C4 0.000 0.0 1 +697 const_8 C2 C3 C4 C5 0.000 0.0 1 +697 const_9 C3 C4 C5 C6 0.000 0.0 1 +697 sp2_sp2_3 C13 C12 C4 C3 180.000 5.0 2 +697 const_10 C4 C5 C6 C1 0.000 0.0 1 +697 const_11 C4 C12 O16 C15 180.000 0.0 1 +697 const_12 C4 C12 C13 C14 180.000 0.0 1 +697 const_13 C12 C13 C14 C15 0.000 0.0 1 +697 const_14 C13 C14 C15 O16 0.000 0.0 1 +697 const_15 C13 C14 C17 C18 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -697 plan-1 C12 0.020 -697 plan-1 C13 0.020 -697 plan-1 C14 0.020 -697 plan-1 C15 0.020 -697 plan-1 C17 0.020 -697 plan-1 C18 0.020 -697 plan-1 C19 0.020 -697 plan-1 C20 0.020 -697 plan-1 C4 0.020 -697 plan-1 C7 0.020 -697 plan-1 H13 0.020 -697 plan-1 H17 0.020 -697 plan-1 H19 0.020 -697 plan-1 O16 0.020 -697 plan-1 O23 0.020 -697 plan-2 C1 0.020 -697 plan-2 C12 0.020 -697 plan-2 C2 0.020 -697 plan-2 C3 0.020 -697 plan-2 C4 0.020 -697 plan-2 C5 0.020 -697 plan-2 C6 0.020 -697 plan-2 H2 0.020 -697 plan-2 H3 0.020 -697 plan-2 H5 0.020 -697 plan-2 H6 0.020 -697 plan-2 O11 0.020 +697 plan-1 C1 0.020 +697 plan-1 C12 0.020 +697 plan-1 C2 0.020 +697 plan-1 C3 0.020 +697 plan-1 C4 0.020 +697 plan-1 C5 0.020 +697 plan-1 C6 0.020 +697 plan-1 H2 0.020 +697 plan-1 H3 0.020 +697 plan-1 H5 0.020 +697 plan-1 H6 0.020 +697 plan-1 O11 0.020 +697 plan-2 C12 0.020 +697 plan-2 C13 0.020 +697 plan-2 C14 0.020 +697 plan-2 C15 0.020 +697 plan-2 C17 0.020 +697 plan-2 C20 0.020 +697 plan-2 C4 0.020 +697 plan-2 H13 0.020 +697 plan-2 O16 0.020 +697 plan-3 C13 0.020 +697 plan-3 C14 0.020 +697 plan-3 C15 0.020 +697 plan-3 C17 0.020 +697 plan-3 C18 0.020 +697 plan-3 C19 0.020 +697 plan-3 C20 0.020 +697 plan-3 C7 0.020 +697 plan-3 H17 0.020 +697 plan-3 H19 0.020 +697 plan-3 O16 0.020 +697 plan-3 O23 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +697 ring-1 C1 YES +697 ring-1 C2 YES +697 ring-1 C3 YES +697 ring-1 C4 YES +697 ring-1 C5 YES +697 ring-1 C6 YES +697 ring-2 C12 YES +697 ring-2 C13 YES +697 ring-2 C14 YES +697 ring-2 C15 YES +697 ring-2 O16 YES +697 ring-3 C14 YES +697 ring-3 C15 YES +697 ring-3 C17 YES +697 ring-3 C18 YES +697 ring-3 C19 YES +697 ring-3 C20 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -697 SMILES ACDLabs 10.04 N#Cc3cc(O)cc1c3oc(c1)c2ccc(O)cc2 -697 SMILES_CANONICAL CACTVS 3.341 Oc1ccc(cc1)c2oc3c(cc(O)cc3C#N)c2 -697 SMILES CACTVS 3.341 Oc1ccc(cc1)c2oc3c(cc(O)cc3C#N)c2 -697 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1c2cc3cc(cc(c3o2)C#N)O)O -697 SMILES "OpenEye OEToolkits" 1.5.0 c1cc(ccc1c2cc3cc(cc(c3o2)C#N)O)O -697 InChI InChI 1.03 InChI=1S/C15H9NO3/c16-8-11-6-13(18)5-10-7-14(19-15(10)11)9-1-3-12(17)4-2-9/h1-7,17-18H -697 InChIKey InChI 1.03 GGEKOZPXKBYLNK-UHFFFAOYSA-N +697 SMILES ACDLabs 10.04 "N#Cc3cc(O)cc1c3oc(c1)c2ccc(O)cc2" +697 SMILES_CANONICAL CACTVS 3.341 "Oc1ccc(cc1)c2oc3c(cc(O)cc3C#N)c2" +697 SMILES CACTVS 3.341 "Oc1ccc(cc1)c2oc3c(cc(O)cc3C#N)c2" +697 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2cc3cc(cc(c3o2)C#N)O)O" +697 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2cc3cc(cc(c3o2)C#N)O)O" +697 InChI InChI 1.03 "InChI=1S/C15H9NO3/c16-8-11-6-13(18)5-10-7-14(19-15(10)11)9-1-3-12(17)4-2-9/h1-7,17-18H" +697 InChIKey InChI 1.03 GGEKOZPXKBYLNK-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -697 acedrg 243 "dictionary generator" -697 acedrg_database 11 "data source" -697 rdkit 2017.03.2 "Chemoinformatics tool" -697 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +697 acedrg 326 "dictionary generator" +697 acedrg_database 12 "data source" +697 rdkit 2023.03.3 "Chemoinformatics tool" +697 servalcat 0.4.120 'optimization tool' diff --git a/6/69D.cif b/6/69D.cif index da0071e61..eaacc4786 100644 --- a/6/69D.cif +++ b/6/69D.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,121 +7,173 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -69D 69D (1S)-1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile NON-POLYMER 45 24 . -# +69D 69D "(1S)-1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile" NON-POLYMER 45 24 . + data_comp_69D -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -69D C05 C CT 0 31.884 185.479 1.852 -69D C07 C CR56 0 32.570 184.150 2.098 -69D C08 C CR56 0 32.477 183.368 0.955 -69D C10 C CR6 0 30.706 185.603 2.826 -69D C11 C CH2 0 31.733 184.132 -0.100 -69D C13 C CR16 0 33.216 183.676 3.232 -69D C14 C CR16 0 33.028 182.095 0.918 -69D C15 C CR16 0 30.687 186.516 3.881 -69D C16 C CR16 0 29.605 184.762 2.667 -69D C17 C CR16 0 33.779 182.384 3.205 -69D C18 C CR6 0 33.683 181.596 2.048 -69D C19 C CR16 0 29.596 186.593 4.746 -69D C20 C CR16 0 28.512 184.834 3.529 -69D C21 C CR6 0 28.525 185.750 4.556 -69D C24 C CSP 0 34.261 180.272 2.022 -69D BR BR BR 0 27.038 185.852 5.734 -69D O02 O O2 0 31.381 185.382 0.504 -69D N03 N NT 0 36.007 187.743 -0.135 -69D N04 N NSP 0 34.716 179.217 2.041 -69D C06 C CH2 0 32.897 186.626 1.899 -69D C09 C CH2 0 33.966 186.632 0.814 -69D C12 C CH2 0 35.020 187.721 0.958 -69D C22 C CH3 0 36.590 189.080 -0.307 -69D C23 C CH3 0 37.075 186.759 0.086 -69D H1 H H 0 32.295 184.282 -0.883 -69D H2 H H 0 30.929 183.652 -0.376 -69D H4 H H 0 33.277 184.211 4.009 -69D H5 H H 0 32.959 181.577 0.142 -69D H6 H H 0 31.419 187.099 4.017 -69D H7 H H 0 29.594 184.129 1.962 -69D H8 H H 0 34.226 182.047 3.981 -69D H9 H H 0 29.593 187.215 5.452 -69D H10 H H 0 27.774 184.262 3.410 -69D H13 H H 0 33.351 186.602 2.774 -69D H14 H H 0 32.404 187.478 1.847 -69D H15 H H 0 33.533 186.745 -0.058 -69D H16 H H 0 34.423 185.766 0.810 -69D H17 H H 0 34.562 188.587 0.997 -69D H18 H H 0 35.486 187.596 1.811 -69D H19 H H 0 37.277 189.054 -1.002 -69D H20 H H 0 36.992 189.372 0.535 -69D H21 H H 0 35.892 189.711 -0.568 -69D H22 H H 0 36.685 185.874 0.221 -69D H23 H H 0 37.592 187.009 0.877 -69D H24 H H 0 37.665 186.736 -0.692 +69D C05 C1 C CT 0 31.872 185.373 1.828 +69D C07 C2 C CR56 0 32.660 184.100 2.141 +69D C08 C3 C CR56 0 32.493 183.194 1.102 +69D C10 C4 C CR6 0 30.643 185.580 2.736 +69D C11 C5 C CH2 0 31.605 183.799 0.066 +69D C13 C6 C CR16 0 33.457 183.774 3.236 +69D C14 C7 C CR16 0 33.106 181.960 1.138 +69D C15 C8 C CR16 0 30.813 185.782 4.110 +69D C16 C9 C CR16 0 29.332 185.584 2.248 +69D C17 C10 C CR16 0 34.077 182.537 3.288 +69D C18 C11 C CR6 0 33.903 181.632 2.241 +69D C19 C12 C CR16 0 29.731 185.973 4.954 +69D C20 C13 C CR16 0 28.248 185.773 3.092 +69D C21 C14 C CR6 0 28.464 185.966 4.432 +69D C24 C15 C CSP 0 34.550 180.344 2.292 +69D BR BR1 BR BR 0 26.980 186.228 5.587 +69D O02 O1 O O2 0 31.465 185.167 0.466 +69D N03 N1 N N30 0 36.011 187.830 -0.080 +69D N04 N2 N NSP 0 35.062 179.323 2.333 +69D C06 C16 C CH2 0 32.789 186.618 1.785 +69D C09 C17 C CH2 0 33.901 186.716 0.735 +69D C12 C18 C CH2 0 35.058 187.658 1.059 +69D C22 C19 C CH3 0 36.105 189.219 -0.569 +69D C23 C20 C CH3 0 37.326 187.198 0.138 +69D H1 H1 H H 0 30.733 183.355 0.048 +69D H2 H2 H H 0 32.011 183.741 -0.823 +69D H4 H4 H H 0 33.568 184.393 3.942 +69D H5 H5 H H 0 32.990 181.349 0.434 +69D H6 H6 H H 0 31.682 185.788 4.475 +69D H7 H7 H H 0 29.173 185.451 1.329 +69D H8 H8 H H 0 34.616 182.311 4.030 +69D H9 H9 H H 0 29.865 186.106 5.875 +69D H10 H10 H H 0 27.373 185.771 2.748 +69D H13 H13 H H 0 33.206 186.707 2.665 +69D H14 H14 H H 0 32.216 187.403 1.669 +69D H15 H15 H H 0 33.502 186.996 -0.117 +69D H16 H16 H H 0 34.270 185.820 0.578 +69D H17 H17 H H 0 34.690 188.533 1.314 +69D H18 H18 H H 0 35.538 187.309 1.841 +69D H19 H19 H H 0 36.693 189.258 -1.348 +69D H20 H20 H H 0 36.461 189.796 0.134 +69D H21 H21 H H 0 35.218 189.536 -0.827 +69D H22 H22 H H 0 37.778 187.620 0.895 +69D H23 H23 H H 0 37.879 187.295 -0.663 +69D H24 H24 H H 0 37.207 186.248 0.325 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +69D C05 C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5])(CCHH){4|C<3>,5|H<1>} +69D C07 C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]O[5]C)(C[6a]C[6a]H){3|C<3>,4|H<1>} +69D C08 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]HH){1|C<2>,1|C<4>,1|H<1>,2|C<3>} +69D C10 C[6a](C[5]C[5,6a]O[5]C)(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>} +69D C11 C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(H)2{1|C<4>,1|H<1>,3|C<3>} +69D C13 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|C<2>,1|O<2>,2|C<3>,2|C<4>} +69D C14 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>} +69D C15 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|Br<1>,1|C<4>,1|H<1>,1|O<2>,2|C<3>} +69D C16 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|Br<1>,1|C<4>,1|H<1>,1|O<2>,2|C<3>} +69D C17 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|H<1>} +69D C18 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CN){1|C<3>,1|C<4>,1|H<1>} +69D C19 C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +69D C20 C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +69D C21 C[6a](C[6a]C[6a]H)2(Br){1|C<3>,2|H<1>} +69D C24 C(C[6a]C[6a]2)(N) +69D BR Br(C[6a]C[6a]2) +69D O02 O[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]HH){4|C<3>} +69D N03 N(CCHH)(CH3)2 +69D N04 N(CC[6a]) +69D C06 C(C[5]C[5,6a]C[6a]O[5])(CCHH)(H)2 +69D C09 C(CC[5]HH)(CHHN)(H)2 +69D C12 C(CCHH)(NCC)(H)2 +69D C22 C(NCC)(H)3 +69D C23 C(NCC)(H)3 +69D H1 H(C[5]C[5,6a]O[5]H) +69D H2 H(C[5]C[5,6a]O[5]H) +69D H4 H(C[6a]C[5,6a]C[6a]) +69D H5 H(C[6a]C[5,6a]C[6a]) +69D H6 H(C[6a]C[6a]2) +69D H7 H(C[6a]C[6a]2) +69D H8 H(C[6a]C[6a]2) +69D H9 H(C[6a]C[6a]2) +69D H10 H(C[6a]C[6a]2) +69D H13 H(CC[5]CH) +69D H14 H(CC[5]CH) +69D H15 H(CCCH) +69D H16 H(CCCH) +69D H17 H(CCHN) +69D H18 H(CCHN) +69D H19 H(CHHN) +69D H20 H(CHHN) +69D H21 H(CHHN) +69D H22 H(CHHN) +69D H23 H(CHHN) +69D H24 H(CHHN) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -69D C05 C07 SINGLE n 1.518 0.0136 1.518 0.0136 -69D C05 C10 SINGLE n 1.527 0.0100 1.527 0.0100 -69D C05 O02 SINGLE n 1.435 0.0200 1.435 0.0200 -69D C05 C06 SINGLE n 1.524 0.0110 1.524 0.0110 -69D C07 C08 DOUBLE y 1.386 0.0105 1.386 0.0105 -69D C07 C13 SINGLE y 1.385 0.0100 1.385 0.0100 -69D C08 C11 SINGLE n 1.500 0.0100 1.500 0.0100 -69D C08 C14 SINGLE y 1.378 0.0146 1.378 0.0146 -69D C10 C15 DOUBLE y 1.387 0.0100 1.387 0.0100 -69D C10 C16 SINGLE y 1.387 0.0100 1.387 0.0100 -69D C13 C17 DOUBLE y 1.406 0.0118 1.406 0.0118 -69D C14 C18 DOUBLE y 1.390 0.0160 1.390 0.0160 -69D C15 C19 SINGLE y 1.390 0.0100 1.390 0.0100 -69D C16 C20 DOUBLE y 1.390 0.0100 1.390 0.0100 -69D C17 C18 SINGLE y 1.399 0.0124 1.399 0.0124 -69D C18 C24 SINGLE n 1.445 0.0100 1.445 0.0100 -69D C19 C21 DOUBLE y 1.374 0.0117 1.374 0.0117 -69D C20 C21 SINGLE y 1.374 0.0117 1.374 0.0117 -69D C21 BR SINGLE n 1.899 0.0100 1.899 0.0100 -69D C24 N04 TRIPLE n 1.149 0.0200 1.149 0.0200 -69D N03 C12 SINGLE n 1.468 0.0114 1.468 0.0114 -69D N03 C22 SINGLE n 1.466 0.0117 1.466 0.0117 -69D N03 C23 SINGLE n 1.466 0.0117 1.466 0.0117 -69D C06 C09 SINGLE n 1.520 0.0100 1.520 0.0100 -69D C09 C12 SINGLE n 1.522 0.0100 1.522 0.0100 -69D C11 O02 SINGLE n 1.429 0.0116 1.429 0.0116 -69D C11 H1 SINGLE n 1.089 0.0100 0.976 0.0160 -69D C11 H2 SINGLE n 1.089 0.0100 0.976 0.0160 -69D C13 H4 SINGLE n 1.082 0.0130 0.945 0.0189 -69D C14 H5 SINGLE n 1.082 0.0130 0.935 0.0103 -69D C15 H6 SINGLE n 1.082 0.0130 0.947 0.0100 -69D C16 H7 SINGLE n 1.082 0.0130 0.947 0.0100 -69D C17 H8 SINGLE n 1.082 0.0130 0.957 0.0200 -69D C19 H9 SINGLE n 1.082 0.0130 0.941 0.0144 -69D C20 H10 SINGLE n 1.082 0.0130 0.941 0.0144 -69D C06 H13 SINGLE n 1.089 0.0100 0.986 0.0125 -69D C06 H14 SINGLE n 1.089 0.0100 0.986 0.0125 -69D C09 H15 SINGLE n 1.089 0.0100 0.981 0.0160 -69D C09 H16 SINGLE n 1.089 0.0100 0.981 0.0160 -69D C12 H17 SINGLE n 1.089 0.0100 0.980 0.0143 -69D C12 H18 SINGLE n 1.089 0.0100 0.980 0.0143 -69D C22 H19 SINGLE n 1.089 0.0100 0.977 0.0113 -69D C22 H20 SINGLE n 1.089 0.0100 0.977 0.0113 -69D C22 H21 SINGLE n 1.089 0.0100 0.977 0.0113 -69D C23 H22 SINGLE n 1.089 0.0100 0.977 0.0113 -69D C23 H23 SINGLE n 1.089 0.0100 0.977 0.0113 -69D C23 H24 SINGLE n 1.089 0.0100 0.977 0.0113 +69D C05 C07 SINGLE n 1.521 0.0118 1.521 0.0118 +69D C05 C10 SINGLE n 1.529 0.0104 1.529 0.0104 +69D C05 O02 SINGLE n 1.421 0.0193 1.421 0.0193 +69D C05 C06 SINGLE n 1.527 0.0142 1.527 0.0142 +69D C07 C08 DOUBLE y 1.388 0.0100 1.388 0.0100 +69D C07 C13 SINGLE y 1.390 0.0100 1.390 0.0100 +69D C08 C11 SINGLE n 1.495 0.0100 1.495 0.0100 +69D C08 C14 SINGLE y 1.378 0.0100 1.378 0.0100 +69D C10 C15 DOUBLE y 1.390 0.0122 1.390 0.0122 +69D C10 C16 SINGLE y 1.390 0.0122 1.390 0.0122 +69D C13 C17 DOUBLE y 1.384 0.0100 1.384 0.0100 +69D C14 C18 DOUBLE y 1.401 0.0108 1.401 0.0108 +69D C15 C19 SINGLE y 1.386 0.0100 1.386 0.0100 +69D C16 C20 DOUBLE y 1.386 0.0100 1.386 0.0100 +69D C17 C18 SINGLE y 1.396 0.0108 1.396 0.0108 +69D C18 C24 SINGLE n 1.443 0.0100 1.443 0.0100 +69D C19 C21 DOUBLE y 1.375 0.0141 1.375 0.0141 +69D C20 C21 SINGLE y 1.375 0.0141 1.375 0.0141 +69D C21 BR SINGLE n 1.899 0.0100 1.899 0.0100 +69D C24 N04 TRIPLE n 1.143 0.0104 1.143 0.0104 +69D N03 C12 SINGLE n 1.466 0.0150 1.466 0.0150 +69D N03 C22 SINGLE n 1.458 0.0123 1.458 0.0123 +69D N03 C23 SINGLE n 1.458 0.0123 1.458 0.0123 +69D C06 C09 SINGLE n 1.523 0.0123 1.523 0.0123 +69D C09 C12 SINGLE n 1.518 0.0189 1.518 0.0189 +69D C11 O02 SINGLE n 1.430 0.0130 1.430 0.0130 +69D C11 H1 SINGLE n 1.092 0.0100 0.979 0.0146 +69D C11 H2 SINGLE n 1.092 0.0100 0.979 0.0146 +69D C13 H4 SINGLE n 1.085 0.0150 0.945 0.0200 +69D C14 H5 SINGLE n 1.085 0.0150 0.940 0.0134 +69D C15 H6 SINGLE n 1.085 0.0150 0.943 0.0100 +69D C16 H7 SINGLE n 1.085 0.0150 0.943 0.0100 +69D C17 H8 SINGLE n 1.085 0.0150 0.945 0.0200 +69D C19 H9 SINGLE n 1.085 0.0150 0.940 0.0142 +69D C20 H10 SINGLE n 1.085 0.0150 0.940 0.0142 +69D C06 H13 SINGLE n 1.092 0.0100 0.978 0.0146 +69D C06 H14 SINGLE n 1.092 0.0100 0.978 0.0146 +69D C09 H15 SINGLE n 1.092 0.0100 0.982 0.0163 +69D C09 H16 SINGLE n 1.092 0.0100 0.982 0.0163 +69D C12 H17 SINGLE n 1.092 0.0100 0.980 0.0176 +69D C12 H18 SINGLE n 1.092 0.0100 0.980 0.0176 +69D C22 H19 SINGLE n 1.092 0.0100 0.974 0.0200 +69D C22 H20 SINGLE n 1.092 0.0100 0.974 0.0200 +69D C22 H21 SINGLE n 1.092 0.0100 0.974 0.0200 +69D C23 H22 SINGLE n 1.092 0.0100 0.974 0.0200 +69D C23 H23 SINGLE n 1.092 0.0100 0.974 0.0200 +69D C23 H24 SINGLE n 1.092 0.0100 0.974 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -130,89 +181,90 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -69D C07 C05 C10 112.529 2.71 -69D C07 C05 O02 105.398 1.93 -69D C07 C05 C06 112.145 2.32 -69D C10 C05 O02 110.126 1.79 -69D C10 C05 C06 111.938 2.18 -69D O02 C05 C06 109.091 1.63 -69D C05 C07 C08 110.188 1.65 -69D C05 C07 C13 129.439 2.17 -69D C08 C07 C13 120.373 1.50 -69D C07 C08 C11 109.532 1.50 -69D C07 C08 C14 120.318 1.50 -69D C11 C08 C14 130.150 1.50 -69D C05 C10 C15 120.541 2.23 -69D C05 C10 C16 120.541 2.23 -69D C15 C10 C16 118.918 1.50 -69D C08 C11 O02 105.182 1.50 -69D C08 C11 H1 111.140 1.50 -69D C08 C11 H2 111.140 1.50 -69D O02 C11 H1 110.524 1.50 -69D O02 C11 H2 110.524 1.50 -69D H1 C11 H2 109.108 1.50 -69D C07 C13 C17 119.060 1.50 -69D C07 C13 H4 120.436 1.50 -69D C17 C13 H4 120.504 1.50 -69D C08 C14 C18 119.266 1.50 -69D C08 C14 H5 120.158 1.50 -69D C18 C14 H5 120.576 1.50 -69D C10 C15 C19 120.662 1.50 -69D C10 C15 H6 119.726 1.50 -69D C19 C15 H6 119.612 1.50 -69D C10 C16 C20 120.662 1.50 -69D C10 C16 H7 119.726 1.50 -69D C20 C16 H7 119.612 1.50 -69D C13 C17 C18 120.715 1.50 -69D C13 C17 H8 119.351 1.50 -69D C18 C17 H8 119.934 1.50 -69D C14 C18 C17 120.268 1.50 -69D C14 C18 C24 119.768 1.50 -69D C17 C18 C24 119.963 1.50 -69D C15 C19 C21 119.151 1.50 -69D C15 C19 H9 120.424 1.50 -69D C21 C19 H9 120.425 1.50 -69D C16 C20 C21 119.151 1.50 -69D C16 C20 H10 120.424 1.50 -69D C21 C20 H10 120.425 1.50 -69D C19 C21 C20 121.455 1.50 -69D C19 C21 BR 119.272 1.50 -69D C20 C21 BR 119.272 1.50 -69D C18 C24 N04 177.968 1.50 -69D C05 O02 C11 108.166 2.62 -69D C12 N03 C22 110.729 1.50 -69D C12 N03 C23 110.729 1.50 -69D C22 N03 C23 109.730 1.50 -69D C05 C06 C09 112.518 2.73 -69D C05 C06 H13 108.538 1.50 -69D C05 C06 H14 108.538 1.50 -69D C09 C06 H13 108.506 1.50 -69D C09 C06 H14 108.506 1.50 -69D H13 C06 H14 107.535 1.50 -69D C06 C09 C12 115.316 2.54 -69D C06 C09 H15 108.816 1.50 -69D C06 C09 H16 108.816 1.50 -69D C12 C09 H15 108.267 1.50 -69D C12 C09 H16 108.267 1.50 -69D H15 C09 H16 107.738 1.50 -69D N03 C12 C09 113.952 1.84 -69D N03 C12 H17 108.882 1.50 -69D N03 C12 H18 108.882 1.50 -69D C09 C12 H17 108.664 1.50 -69D C09 C12 H18 108.664 1.50 -69D H17 C12 H18 107.673 1.50 -69D N03 C22 H19 109.516 1.50 -69D N03 C22 H20 109.516 1.50 -69D N03 C22 H21 109.516 1.50 -69D H19 C22 H20 109.408 1.50 -69D H19 C22 H21 109.408 1.50 -69D H20 C22 H21 109.408 1.50 -69D N03 C23 H22 109.516 1.50 -69D N03 C23 H23 109.516 1.50 -69D N03 C23 H24 109.516 1.50 -69D H22 C23 H23 109.408 1.50 -69D H22 C23 H24 109.408 1.50 -69D H23 C23 H24 109.408 1.50 +69D C07 C05 C10 114.251 1.50 +69D C07 C05 O02 106.502 3.00 +69D C07 C05 C06 111.990 3.00 +69D C10 C05 O02 109.026 3.00 +69D C10 C05 C06 114.323 1.79 +69D O02 C05 C06 109.267 2.85 +69D C05 C07 C08 110.997 2.94 +69D C05 C07 C13 128.426 3.00 +69D C08 C07 C13 120.578 1.50 +69D C07 C08 C11 109.438 1.50 +69D C07 C08 C14 120.329 1.50 +69D C11 C08 C14 130.233 1.50 +69D C05 C10 C15 120.763 3.00 +69D C05 C10 C16 120.763 3.00 +69D C15 C10 C16 118.473 1.50 +69D C08 C11 O02 105.087 1.50 +69D C08 C11 H1 111.037 1.50 +69D C08 C11 H2 111.037 1.50 +69D O02 C11 H1 110.603 1.50 +69D O02 C11 H2 110.603 1.50 +69D H1 C11 H2 109.057 1.50 +69D C07 C13 C17 119.085 1.50 +69D C07 C13 H4 120.362 1.50 +69D C17 C13 H4 120.553 1.50 +69D C08 C14 C18 119.166 1.50 +69D C08 C14 H5 120.442 1.50 +69D C18 C14 H5 120.391 1.50 +69D C10 C15 C19 120.743 1.50 +69D C10 C15 H6 119.737 1.50 +69D C19 C15 H6 119.520 1.50 +69D C10 C16 C20 120.743 1.50 +69D C10 C16 H7 119.737 1.50 +69D C20 C16 H7 119.520 1.50 +69D C13 C17 C18 119.785 1.50 +69D C13 C17 H8 119.862 1.50 +69D C18 C17 H8 120.353 1.50 +69D C14 C18 C17 121.057 1.50 +69D C14 C18 C24 119.338 1.50 +69D C17 C18 C24 119.604 1.50 +69D C15 C19 C21 119.253 1.50 +69D C15 C19 H9 120.384 1.50 +69D C21 C19 H9 120.363 1.50 +69D C16 C20 C21 119.253 1.50 +69D C16 C20 H10 120.384 1.50 +69D C21 C20 H10 120.363 1.50 +69D C19 C21 C20 121.535 1.50 +69D C19 C21 BR 119.232 1.50 +69D C20 C21 BR 119.232 1.50 +69D C18 C24 N04 180.000 3.00 +69D C05 O02 C11 107.991 3.00 +69D C12 N03 C22 110.966 2.44 +69D C12 N03 C23 110.966 2.44 +69D C22 N03 C23 109.297 3.00 +69D C05 C06 C09 112.811 3.00 +69D C05 C06 H13 108.741 1.50 +69D C05 C06 H14 108.741 1.50 +69D C09 C06 H13 108.612 1.77 +69D C09 C06 H14 108.612 1.77 +69D H13 C06 H14 107.599 1.64 +69D C06 C09 C12 114.576 3.00 +69D C06 C09 H15 108.803 1.50 +69D C06 C09 H16 108.803 1.50 +69D C12 C09 H15 109.698 3.00 +69D C12 C09 H16 109.698 3.00 +69D H15 C09 H16 107.098 3.00 +69D N03 C12 C09 113.942 3.00 +69D N03 C12 H17 108.805 1.50 +69D N03 C12 H18 108.805 1.50 +69D C09 C12 H17 109.097 1.50 +69D C09 C12 H18 109.097 1.50 +69D H17 C12 H18 107.637 1.50 +69D N03 C22 H19 109.518 1.50 +69D N03 C22 H20 109.518 1.50 +69D N03 C22 H21 109.518 1.50 +69D H19 C22 H20 109.430 1.62 +69D H19 C22 H21 109.430 1.62 +69D H20 C22 H21 109.430 1.62 +69D N03 C23 H22 109.518 1.50 +69D N03 C23 H23 109.518 1.50 +69D N03 C23 H24 109.518 1.50 +69D H22 C23 H23 109.430 1.62 +69D H22 C23 H24 109.430 1.62 +69D H23 C23 H24 109.430 1.62 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -223,30 +275,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -69D sp2_sp3_3 C08 C07 C05 C06 -120.000 10.0 6 -69D sp3_sp3_6 C06 C05 O02 C11 -60.000 10.0 3 -69D sp3_sp3_7 C07 C05 C06 C09 180.000 10.0 3 -69D sp2_sp3_15 C15 C10 C05 C06 30.000 10.0 6 -69D other_tor_1 N04 C24 C18 C14 90.000 10.0 1 -69D const_30 C15 C19 C21 BR 180.000 10.0 2 -69D const_34 C16 C20 C21 BR 180.000 10.0 2 -69D sp3_sp3_17 C09 C12 N03 C22 -60.000 10.0 3 -69D sp3_sp3_22 H19 C22 N03 C12 180.000 10.0 3 -69D sp3_sp3_29 H22 C23 N03 C12 -60.000 10.0 3 -69D sp3_sp3_34 C05 C06 C09 C12 180.000 10.0 3 -69D const_sp2_sp2_1 C05 C07 C08 C11 0.000 5.0 2 -69D const_43 C05 C07 C13 C17 180.000 10.0 2 -69D sp3_sp3_43 C06 C09 C12 N03 180.000 10.0 3 -69D sp2_sp3_7 C07 C08 C11 O02 0.000 10.0 6 -69D const_sp2_sp2_5 C07 C08 C14 C18 0.000 5.0 2 -69D const_23 C05 C10 C15 C19 180.000 10.0 2 -69D const_47 C05 C10 C16 C20 180.000 10.0 2 -69D sp3_sp3_1 C08 C11 O02 C05 -60.000 10.0 3 -69D const_17 C07 C13 C17 C18 0.000 10.0 2 -69D const_10 C08 C14 C18 C24 180.000 10.0 2 -69D const_25 C10 C15 C19 C21 0.000 10.0 2 -69D const_37 C10 C16 C20 C21 0.000 10.0 2 -69D const_14 C13 C17 C18 C24 180.000 10.0 2 +69D sp2_sp3_1 C08 C07 C05 C06 -120.000 20.0 6 +69D sp3_sp3_1 C06 C05 O02 C11 -60.000 10.0 3 +69D sp3_sp3_2 C07 C05 C06 C09 180.000 10.0 3 +69D sp2_sp3_2 C15 C10 C05 C06 30.000 20.0 6 +69D const_0 C15 C19 C21 BR 180.000 0.0 1 +69D const_1 C16 C20 C21 BR 180.000 0.0 1 +69D sp3_sp3_3 C09 C12 N03 C22 -60.000 10.0 3 +69D sp3_sp3_4 H19 C22 N03 C12 180.000 10.0 3 +69D sp3_sp3_5 H22 C23 N03 C12 -60.000 10.0 3 +69D sp3_sp3_6 C05 C06 C09 C12 180.000 10.0 3 +69D const_2 C05 C07 C08 C11 0.000 0.0 1 +69D const_3 C05 C07 C13 C17 180.000 0.0 1 +69D sp3_sp3_7 C06 C09 C12 N03 180.000 10.0 3 +69D sp2_sp3_3 C07 C08 C11 O02 0.000 20.0 6 +69D const_4 C07 C08 C14 C18 0.000 0.0 1 +69D const_5 C05 C10 C15 C19 180.000 0.0 1 +69D const_6 C05 C10 C16 C20 180.000 0.0 1 +69D sp3_sp3_8 C08 C11 O02 C05 -60.000 10.0 3 +69D const_7 C07 C13 C17 C18 0.000 0.0 1 +69D const_8 C08 C14 C18 C24 180.000 0.0 1 +69D const_9 C10 C15 C19 C21 0.000 0.0 1 +69D const_10 C10 C16 C20 C21 0.000 0.0 1 +69D const_11 C13 C17 C18 C24 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -255,56 +307,82 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -69D chir_1 C05 O02 C07 C10 positive -69D chir_2 N03 C12 C22 C23 both +69D chir_1 C05 O02 C07 C10 positive +69D chir_2 N03 C12 C22 C23 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -69D plan-1 C05 0.020 -69D plan-1 C07 0.020 -69D plan-1 C08 0.020 -69D plan-1 C11 0.020 -69D plan-1 C13 0.020 -69D plan-1 C14 0.020 -69D plan-1 C17 0.020 -69D plan-1 C18 0.020 -69D plan-1 C24 0.020 -69D plan-1 H4 0.020 -69D plan-1 H5 0.020 -69D plan-1 H8 0.020 -69D plan-2 BR 0.020 -69D plan-2 C05 0.020 -69D plan-2 C10 0.020 -69D plan-2 C15 0.020 -69D plan-2 C16 0.020 -69D plan-2 C19 0.020 -69D plan-2 C20 0.020 -69D plan-2 C21 0.020 -69D plan-2 H10 0.020 -69D plan-2 H6 0.020 -69D plan-2 H7 0.020 -69D plan-2 H9 0.020 +69D plan-1 C05 0.020 +69D plan-1 C07 0.020 +69D plan-1 C08 0.020 +69D plan-1 C11 0.020 +69D plan-1 C13 0.020 +69D plan-1 C14 0.020 +69D plan-1 C17 0.020 +69D plan-1 C18 0.020 +69D plan-1 C24 0.020 +69D plan-1 H4 0.020 +69D plan-1 H5 0.020 +69D plan-1 H8 0.020 +69D plan-2 BR 0.020 +69D plan-2 C05 0.020 +69D plan-2 C10 0.020 +69D plan-2 C15 0.020 +69D plan-2 C16 0.020 +69D plan-2 C19 0.020 +69D plan-2 C20 0.020 +69D plan-2 C21 0.020 +69D plan-2 H10 0.020 +69D plan-2 H6 0.020 +69D plan-2 H7 0.020 +69D plan-2 H9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +69D ring-1 C05 NO +69D ring-1 C07 NO +69D ring-1 C08 NO +69D ring-1 C11 NO +69D ring-1 O02 NO +69D ring-2 C07 YES +69D ring-2 C08 YES +69D ring-2 C13 YES +69D ring-2 C14 YES +69D ring-2 C17 YES +69D ring-2 C18 YES +69D ring-3 C10 YES +69D ring-3 C15 YES +69D ring-3 C16 YES +69D ring-3 C19 YES +69D ring-3 C20 YES +69D ring-3 C21 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -69D SMILES ACDLabs 12.01 C1(c2c(CO1)cc(cc2)C#N)(c3ccc(cc3)Br)CCCN(C)C -69D InChI InChI 1.03 InChI=1S/C20H21BrN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1 -69D InChIKey InChI 1.03 SOYXTZZNZQFLGF-FQEVSTJZSA-N -69D SMILES_CANONICAL CACTVS 3.385 CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c3ccc(Br)cc3 -69D SMILES CACTVS 3.385 CN(C)CCC[C]1(OCc2cc(ccc12)C#N)c3ccc(Br)cc3 -69D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 CN(C)CCC[C@@]1(c2ccc(cc2CO1)C#N)c3ccc(cc3)Br -69D SMILES "OpenEye OEToolkits" 2.0.4 CN(C)CCCC1(c2ccc(cc2CO1)C#N)c3ccc(cc3)Br +69D SMILES ACDLabs 12.01 "C1(c2c(CO1)cc(cc2)C#N)(c3ccc(cc3)Br)CCCN(C)C" +69D InChI InChI 1.03 "InChI=1S/C20H21BrN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1" +69D InChIKey InChI 1.03 SOYXTZZNZQFLGF-FQEVSTJZSA-N +69D SMILES_CANONICAL CACTVS 3.385 "CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c3ccc(Br)cc3" +69D SMILES CACTVS 3.385 "CN(C)CCC[C]1(OCc2cc(ccc12)C#N)c3ccc(Br)cc3" +69D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CN(C)CCC[C@@]1(c2ccc(cc2CO1)C#N)c3ccc(cc3)Br" +69D SMILES "OpenEye OEToolkits" 2.0.4 "CN(C)CCCC1(c2ccc(cc2CO1)C#N)c3ccc(cc3)Br" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -69D acedrg 243 "dictionary generator" -69D acedrg_database 11 "data source" -69D rdkit 2017.03.2 "Chemoinformatics tool" -69D refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +69D acedrg 326 "dictionary generator" +69D acedrg_database 12 "data source" +69D rdkit 2023.03.3 "Chemoinformatics tool" +69D servalcat 0.4.120 'optimization tool' diff --git a/6/6AJ.cif b/6/6AJ.cif index 34025a353..863ad6d5e 100644 --- a/6/6AJ.cif +++ b/6/6AJ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,139 +7,199 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6AJ 6AJ 2-({2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-5,6,7,9-tetrahydro-1H-imidazo[1,2-a]purin-1-yl}methyl)-4-fluorobenzonitrile NON-POLYMER 53 32 . -# +6AJ 6AJ "2-({2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-5,6,7,9-tetrahydro-1H-imidazo[1,2-a]purin-1-yl}methyl)-4-fluorobenzonitrile" NON-POLYMER 53 32 . + data_comp_6AJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6AJ C1 C CR6 0 37.311 48.996 37.131 -6AJ C2 C CR16 0 36.624 47.845 36.734 -6AJ C3 C CR6 0 35.271 47.911 36.490 -6AJ C4 C CR16 0 34.547 49.068 36.603 -6AJ C5 C CR16 0 35.203 50.219 36.981 -6AJ C6 C CR6 0 36.575 50.208 37.245 -6AJ C7 C CR6 0 37.765 48.517 40.455 -6AJ C8 C CR56 0 38.768 49.327 39.913 -6AJ C9 C CR56 0 39.487 50.139 40.788 -6AJ C11 C CR5 0 40.262 50.540 38.813 -6AJ C15 C CH2 0 38.803 48.920 37.394 -6AJ C17 C CH2 0 41.550 52.458 37.844 -6AJ C18 C CH1 0 41.240 53.158 36.497 -6AJ C19 C CH2 0 41.770 52.364 35.303 -6AJ C20 C CH2 0 41.356 50.896 35.383 -6AJ C21 C CH2 0 41.739 50.299 36.723 -6AJ C30 C CSP 0 37.211 51.440 37.635 -6AJ C26 C CR5 0 36.841 48.325 44.007 -6AJ C23 C CR56 0 38.292 49.395 42.643 -6AJ C25 C CH2 0 36.561 47.820 42.609 -6AJ C29 C CH3 0 38.417 49.952 45.111 -6AJ N31 N NSP 0 37.683 52.442 37.941 -6AJ N10 N NRD5 0 40.424 50.858 40.086 -6AJ N13 N NRD6 0 39.263 50.179 42.120 -6AJ N12 N NT 0 39.281 49.534 38.639 -6AJ N16 N NR6 0 41.131 51.048 37.831 -6AJ N24 N NR5 0 37.543 48.570 41.839 -6AJ N27 N NR5 0 37.877 49.254 43.944 -6AJ N22 N NT2 0 39.805 53.438 36.341 -6AJ O14 O O 0 37.054 47.749 39.807 -6AJ O28 O O 0 36.262 47.979 45.020 -6AJ F32 F F 0 34.624 46.776 36.117 -6AJ H1 H H 0 37.098 47.014 36.649 -6AJ H2 H H 0 33.622 49.076 36.425 -6AJ H3 H H 0 34.715 51.029 37.063 -6AJ H4 H H 0 39.244 49.352 36.640 -6AJ H5 H H 0 39.069 47.978 37.392 -6AJ H6 H H 0 42.514 52.507 38.018 -6AJ H7 H H 0 41.090 52.938 38.565 -6AJ H8 H H 0 41.712 54.026 36.498 -6AJ H9 H H 0 42.755 52.427 35.281 -6AJ H10 H H 0 41.421 52.759 34.468 -6AJ H11 H H 0 41.800 50.391 34.661 -6AJ H12 H H 0 40.381 50.822 35.252 -6AJ H13 H H 0 42.707 50.326 36.819 -6AJ H14 H H 0 41.468 49.367 36.762 -6AJ H15 H H 0 36.717 46.857 42.534 -6AJ H16 H H 0 35.650 48.037 42.322 -6AJ H17 H H 0 37.692 50.177 45.717 -6AJ H18 H H 0 38.864 50.765 44.824 -6AJ H19 H H 0 39.052 49.376 45.566 -6AJ H20 H H 0 39.344 52.686 36.265 -6AJ H21 H H 0 39.668 53.929 35.612 +6AJ C1 C1 C CR6 0 -0.195 2.747 1.007 +6AJ C2 C2 C CR16 0 0.283 3.743 1.846 +6AJ C3 C3 C CR6 0 0.613 4.978 1.326 +6AJ C4 C4 C CR16 0 0.471 5.290 0.000 +6AJ C5 C5 C CR16 0 -0.016 4.326 -0.842 +6AJ C6 C6 C CR6 0 -0.359 3.061 -0.357 +6AJ C7 C7 C CR6 0 2.517 0.636 0.637 +6AJ C8 C8 C CR56 0 1.267 -0.054 0.576 +6AJ C9 C9 C CR56 0 1.287 -1.337 0.013 +6AJ C11 C10 C CR5 0 -0.791 -0.969 0.639 +6AJ C15 C11 C CH2 0 -0.561 1.401 1.610 +6AJ C17 C12 C CH2 0 -3.267 -0.402 0.254 +6AJ C18 C13 C CH1 0 -4.081 -1.068 -0.896 +6AJ C19 C14 C CH2 0 -4.522 -2.470 -0.490 +6AJ C20 C15 C CH2 0 -3.367 -3.317 0.045 +6AJ C21 C16 C CH2 0 -2.613 -2.610 1.157 +6AJ C30 C17 C CSP 0 -0.866 2.090 -1.295 +6AJ C26 C18 C CR5 0 5.731 -0.669 -0.531 +6AJ C23 C19 C CR56 0 3.566 -1.287 -0.390 +6AJ C25 C20 C CH2 0 4.998 0.491 0.114 +6AJ C29 C21 C CH3 0 5.190 -2.953 -1.384 +6AJ N31 N1 N NSP 0 -1.253 1.333 -2.059 +6AJ N10 N2 N N20 0 0.011 -1.857 0.029 +6AJ N13 N3 N N20 0 2.395 -1.955 -0.472 +6AJ N12 N4 N NH0 0 -0.078 0.198 0.921 +6AJ N16 N5 N NH0 0 -2.172 -1.265 0.731 +6AJ N24 N6 N NH0 0 3.633 -0.029 0.142 +6AJ N27 N7 N NH0 0 4.831 -1.671 -0.787 +6AJ N22 N8 N N32 0 -5.233 -0.262 -1.300 +6AJ O14 O1 O O 0 2.681 1.760 1.099 +6AJ O28 O2 O O 0 6.928 -0.692 -0.768 +6AJ F32 F1 F F 0 1.095 5.926 2.168 +6AJ H1 H1 H H 0 0.398 3.563 2.762 +6AJ H2 H2 H H 0 0.703 6.143 -0.322 +6AJ H3 H3 H H 0 -0.120 4.522 -1.759 +6AJ H4 H4 H H 0 -1.535 1.359 1.667 +6AJ H5 H5 H H 0 -0.222 1.372 2.528 +6AJ H6 H6 H H 0 -3.870 -0.197 1.004 +6AJ H7 H7 H H 0 -2.894 0.445 -0.068 +6AJ H8 H8 H H 0 -3.482 -1.153 -1.686 +6AJ H9 H9 H H 0 -5.221 -2.401 0.199 +6AJ H10 H10 H H 0 -4.917 -2.920 -1.271 +6AJ H11 H11 H H 0 -2.744 -3.523 -0.692 +6AJ H12 H12 H H 0 -3.723 -4.171 0.386 +6AJ H13 H13 H H 0 -1.839 -3.148 1.415 +6AJ H14 H14 H H 0 -3.190 -2.529 1.941 +6AJ H15 H15 H H 0 5.332 0.667 1.018 +6AJ H16 H16 H H 0 5.060 1.302 -0.434 +6AJ H17 H17 H H 0 5.895 -2.823 -2.035 +6AJ H18 H18 H H 0 4.414 -3.335 -1.821 +6AJ H19 H19 H H 0 5.499 -3.556 -0.691 +6AJ H20 H20 H H 0 -4.978 0.559 -1.524 +6AJ H21 H21 H H 0 -5.625 -0.614 -2.016 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6AJ C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN[5a]HH){1|C<3>,1|F<1>,1|H<1>} +6AJ C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<2>,1|C<3>,1|H<1>} +6AJ C3 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|C<4>,1|H<1>} +6AJ C4 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +6AJ C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|F<1>} +6AJ C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +6AJ C7 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[5,6a]C[5,6a]C[5])(O){1|C<4>,1|N<3>,2|C<3>,2|H<1>,2|N<2>} +6AJ C8 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[5,6a]O)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|N<3>} +6AJ C9 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[5,6a])(N[5a]C[5a]){1|C<4>,1|O<1>,3|N<3>} +6AJ C11 C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(N[6]C[6]2){1|C<3>,1|N<2>,2|C<4>,4|H<1>} +6AJ C15 C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2 +6AJ C17 C[6](N[6]C[5a]C[6])(C[6]C[6]HN)(H)2{1|C<4>,1|N<2>,1|N<3>,4|H<1>} +6AJ C18 C[6](C[6]C[6]HH)(C[6]N[6]HH)(NHH)(H){1|C<3>,1|C<4>,2|H<1>} +6AJ C19 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|N<3>,4|H<1>} +6AJ C20 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>} +6AJ C21 C[6](N[6]C[5a]C[6])(C[6]C[6]HH)(H)2{1|C<4>,1|N<2>,1|N<3>,4|H<1>} +6AJ C30 C(C[6a]C[6a]2)(N) +6AJ C26 C[5](C[5]N[5,6a]HH)(N[5]C[5,6a]C)(O){1|C<3>,1|N<2>} +6AJ C23 C[5,6a](N[5,6a]C[6a]C[5])(N[6a]C[5a,6a])(N[5]C[5]C){1|C<3>,1|N<2>,2|H<1>,2|O<1>} +6AJ C25 C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(H)2{1|C<3>,1|C<4>,1|N<2>,1|O<1>} +6AJ C29 C(N[5]C[5,6a]C[5])(H)3 +6AJ N31 N(CC[6a]) +6AJ N10 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]N[6]){2|C<3>,3|C<4>} +6AJ N13 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[5,6a]N[5,6a]N[5]){1|N<3>,2|C<4>,3|C<3>} +6AJ N12 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6])(CC[6a]HH){1|N<2>,1|N<3>,1|O<1>,2|C<4>} +6AJ N16 N[6](C[5a]N[5a]2)(C[6]C[6]HH)2{1|N<3>,2|C<3>,2|C<4>,3|H<1>} +6AJ N24 N[5,6a](C[5,6a]N[6a]N[5])(C[6a]C[5a,6a]O)(C[5]C[5]HH){1|C<3>,1|C<4>,1|N<3>,1|O<1>} +6AJ N27 N[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]O)(CH3){2|C<3>,2|H<1>} +6AJ N22 N(C[6]C[6]2H)(H)2 +6AJ O14 O(C[6a]C[5a,6a]N[5,6a]) +6AJ O28 O(C[5]C[5]N[5]) +6AJ F32 F(C[6a]C[6a]2) +6AJ H1 H(C[6a]C[6a]2) +6AJ H2 H(C[6a]C[6a]2) +6AJ H3 H(C[6a]C[6a]2) +6AJ H4 H(CC[6a]N[5a]H) +6AJ H5 H(CC[6a]N[5a]H) +6AJ H6 H(C[6]C[6]N[6]H) +6AJ H7 H(C[6]C[6]N[6]H) +6AJ H8 H(C[6]C[6]2N) +6AJ H9 H(C[6]C[6]2H) +6AJ H10 H(C[6]C[6]2H) +6AJ H11 H(C[6]C[6]2H) +6AJ H12 H(C[6]C[6]2H) +6AJ H13 H(C[6]C[6]N[6]H) +6AJ H14 H(C[6]C[6]N[6]H) +6AJ H15 H(C[5]N[5,6a]C[5]H) +6AJ H16 H(C[5]N[5,6a]C[5]H) +6AJ H17 H(CN[5]HH) +6AJ H18 H(CN[5]HH) +6AJ H19 H(CN[5]HH) +6AJ H20 H(NC[6]H) +6AJ H21 H(NC[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6AJ C18 N22 SINGLE n 1.470 0.0107 1.470 0.0107 -6AJ C19 C20 SINGLE n 1.526 0.0100 1.526 0.0100 -6AJ C18 C19 SINGLE n 1.527 0.0100 1.527 0.0100 -6AJ C3 F32 SINGLE n 1.359 0.0106 1.359 0.0106 -6AJ C20 C21 SINGLE n 1.516 0.0100 1.516 0.0100 -6AJ C3 C4 SINGLE y 1.367 0.0111 1.367 0.0111 -6AJ C2 C3 DOUBLE y 1.374 0.0100 1.374 0.0100 -6AJ C17 C18 SINGLE n 1.538 0.0178 1.538 0.0178 -6AJ C4 C5 DOUBLE y 1.374 0.0100 1.374 0.0100 -6AJ C1 C2 SINGLE y 1.393 0.0100 1.393 0.0100 -6AJ C5 C6 SINGLE y 1.392 0.0100 1.392 0.0100 -6AJ C1 C6 DOUBLE y 1.402 0.0148 1.402 0.0148 -6AJ C1 C15 SINGLE n 1.510 0.0100 1.510 0.0100 -6AJ C21 N16 SINGLE n 1.464 0.0109 1.464 0.0109 -6AJ C6 C30 SINGLE n 1.440 0.0102 1.440 0.0102 -6AJ C15 N12 SINGLE n 1.461 0.0100 1.461 0.0100 -6AJ C17 N16 SINGLE n 1.464 0.0109 1.464 0.0109 -6AJ C11 N16 SINGLE n 1.374 0.0200 1.374 0.0200 -6AJ C30 N31 TRIPLE n 1.149 0.0200 1.149 0.0200 -6AJ C11 N12 SINGLE y 1.379 0.0173 1.379 0.0173 -6AJ C8 N12 SINGLE y 1.385 0.0100 1.385 0.0100 -6AJ C11 N10 DOUBLE y 1.317 0.0100 1.317 0.0100 -6AJ C7 C8 SINGLE y 1.391 0.0100 1.391 0.0100 -6AJ C8 C9 DOUBLE y 1.401 0.0200 1.401 0.0200 -6AJ C7 O14 DOUBLE n 1.232 0.0157 1.232 0.0157 -6AJ C9 N10 SINGLE y 1.376 0.0100 1.376 0.0100 -6AJ C7 N24 SINGLE y 1.383 0.0200 1.383 0.0200 -6AJ C9 N13 SINGLE y 1.345 0.0138 1.345 0.0138 -6AJ C23 N24 SINGLE y 1.376 0.0109 1.376 0.0109 -6AJ C25 N24 SINGLE n 1.458 0.0100 1.458 0.0100 -6AJ C23 N13 DOUBLE y 1.343 0.0200 1.343 0.0200 -6AJ C23 N27 SINGLE n 1.373 0.0108 1.373 0.0108 -6AJ C26 C25 SINGLE n 1.509 0.0100 1.509 0.0100 -6AJ C26 N27 SINGLE n 1.377 0.0187 1.377 0.0187 -6AJ C29 N27 SINGLE n 1.462 0.0103 1.462 0.0103 -6AJ C26 O28 DOUBLE n 1.217 0.0149 1.217 0.0149 -6AJ C2 H1 SINGLE n 1.082 0.0130 0.961 0.0200 -6AJ C4 H2 SINGLE n 1.082 0.0130 0.942 0.0100 -6AJ C5 H3 SINGLE n 1.082 0.0130 0.949 0.0100 -6AJ C15 H4 SINGLE n 1.089 0.0100 0.979 0.0121 -6AJ C15 H5 SINGLE n 1.089 0.0100 0.979 0.0121 -6AJ C17 H6 SINGLE n 1.089 0.0100 0.981 0.0161 -6AJ C17 H7 SINGLE n 1.089 0.0100 0.981 0.0161 -6AJ C18 H8 SINGLE n 1.089 0.0100 0.988 0.0199 -6AJ C19 H9 SINGLE n 1.089 0.0100 0.987 0.0100 -6AJ C19 H10 SINGLE n 1.089 0.0100 0.987 0.0100 -6AJ C20 H11 SINGLE n 1.089 0.0100 0.987 0.0100 -6AJ C20 H12 SINGLE n 1.089 0.0100 0.987 0.0100 -6AJ C21 H13 SINGLE n 1.089 0.0100 0.973 0.0104 -6AJ C21 H14 SINGLE n 1.089 0.0100 0.973 0.0104 -6AJ C25 H15 SINGLE n 1.089 0.0100 0.979 0.0147 -6AJ C25 H16 SINGLE n 1.089 0.0100 0.979 0.0147 -6AJ C29 H17 SINGLE n 1.089 0.0100 0.971 0.0162 -6AJ C29 H18 SINGLE n 1.089 0.0100 0.971 0.0162 -6AJ C29 H19 SINGLE n 1.089 0.0100 0.971 0.0162 -6AJ N22 H20 SINGLE n 1.036 0.0160 0.889 0.0200 -6AJ N22 H21 SINGLE n 1.036 0.0160 0.889 0.0200 +6AJ C18 N22 SINGLE n 1.459 0.0113 1.459 0.0113 +6AJ C19 C20 SINGLE n 1.517 0.0136 1.517 0.0136 +6AJ C18 C19 SINGLE n 1.518 0.0100 1.518 0.0100 +6AJ C3 F32 SINGLE n 1.357 0.0196 1.357 0.0196 +6AJ C20 C21 SINGLE n 1.510 0.0129 1.510 0.0129 +6AJ C3 C4 SINGLE y 1.372 0.0100 1.372 0.0100 +6AJ C2 C3 DOUBLE y 1.382 0.0100 1.382 0.0100 +6AJ C17 C18 SINGLE n 1.538 0.0174 1.538 0.0174 +6AJ C4 C5 DOUBLE y 1.370 0.0100 1.370 0.0100 +6AJ C1 C2 SINGLE y 1.384 0.0100 1.384 0.0100 +6AJ C5 C6 SINGLE y 1.396 0.0100 1.396 0.0100 +6AJ C1 C6 DOUBLE y 1.403 0.0105 1.403 0.0105 +6AJ C1 C15 SINGLE n 1.512 0.0100 1.512 0.0100 +6AJ C21 N16 SINGLE n 1.467 0.0100 1.467 0.0100 +6AJ C6 C30 SINGLE n 1.442 0.0100 1.442 0.0100 +6AJ C15 N12 SINGLE n 1.461 0.0101 1.461 0.0101 +6AJ C17 N16 SINGLE n 1.464 0.0100 1.464 0.0100 +6AJ C11 N16 SINGLE n 1.372 0.0200 1.372 0.0200 +6AJ C30 N31 TRIPLE n 1.143 0.0104 1.143 0.0104 +6AJ C11 N12 SINGLE y 1.378 0.0123 1.378 0.0123 +6AJ C8 N12 SINGLE y 1.403 0.0100 1.403 0.0100 +6AJ C11 N10 DOUBLE y 1.332 0.0200 1.332 0.0200 +6AJ C7 C8 SINGLE y 1.423 0.0100 1.423 0.0100 +6AJ C8 C9 DOUBLE y 1.404 0.0110 1.404 0.0110 +6AJ C7 O14 DOUBLE n 1.227 0.0100 1.227 0.0100 +6AJ C9 N10 SINGLE y 1.383 0.0100 1.383 0.0100 +6AJ C7 N24 SINGLE y 1.385 0.0196 1.385 0.0196 +6AJ C9 N13 SINGLE y 1.360 0.0100 1.360 0.0100 +6AJ C23 N24 SINGLE y 1.374 0.0133 1.374 0.0133 +6AJ C25 N24 SINGLE n 1.463 0.0111 1.463 0.0111 +6AJ C23 N13 DOUBLE y 1.358 0.0200 1.358 0.0200 +6AJ C23 N27 SINGLE n 1.377 0.0128 1.377 0.0128 +6AJ C26 C25 SINGLE n 1.514 0.0161 1.514 0.0161 +6AJ C26 N27 SINGLE n 1.365 0.0100 1.365 0.0100 +6AJ C29 N27 SINGLE n 1.455 0.0100 1.455 0.0100 +6AJ C26 O28 DOUBLE n 1.214 0.0200 1.214 0.0200 +6AJ C2 H1 SINGLE n 1.085 0.0150 0.940 0.0100 +6AJ C4 H2 SINGLE n 1.085 0.0150 0.940 0.0104 +6AJ C5 H3 SINGLE n 1.085 0.0150 0.944 0.0100 +6AJ C15 H4 SINGLE n 1.092 0.0100 0.979 0.0122 +6AJ C15 H5 SINGLE n 1.092 0.0100 0.979 0.0122 +6AJ C17 H6 SINGLE n 1.092 0.0100 0.983 0.0160 +6AJ C17 H7 SINGLE n 1.092 0.0100 0.983 0.0160 +6AJ C18 H8 SINGLE n 1.092 0.0100 0.994 0.0100 +6AJ C19 H9 SINGLE n 1.092 0.0100 0.984 0.0109 +6AJ C19 H10 SINGLE n 1.092 0.0100 0.984 0.0109 +6AJ C20 H11 SINGLE n 1.092 0.0100 0.986 0.0100 +6AJ C20 H12 SINGLE n 1.092 0.0100 0.986 0.0100 +6AJ C21 H13 SINGLE n 1.092 0.0100 0.977 0.0104 +6AJ C21 H14 SINGLE n 1.092 0.0100 0.977 0.0104 +6AJ C25 H15 SINGLE n 1.092 0.0100 0.980 0.0179 +6AJ C25 H16 SINGLE n 1.092 0.0100 0.980 0.0179 +6AJ C29 H17 SINGLE n 1.092 0.0100 0.969 0.0150 +6AJ C29 H18 SINGLE n 1.092 0.0100 0.969 0.0150 +6AJ C29 H19 SINGLE n 1.092 0.0100 0.969 0.0150 +6AJ N22 H20 SINGLE n 1.018 0.0520 0.886 0.0200 +6AJ N22 H21 SINGLE n 1.018 0.0520 0.886 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -148,108 +207,109 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6AJ C2 C1 C6 118.708 1.50 -6AJ C2 C1 C15 120.500 1.50 -6AJ C6 C1 C15 120.793 1.50 -6AJ C3 C2 C1 119.515 1.50 -6AJ C3 C2 H1 120.920 1.50 -6AJ C1 C2 H1 119.565 1.50 -6AJ F32 C3 C4 118.362 1.50 -6AJ F32 C3 C2 118.298 1.50 -6AJ C4 C3 C2 123.340 1.50 -6AJ C3 C4 C5 118.372 1.50 -6AJ C3 C4 H2 120.744 1.50 -6AJ C5 C4 H2 120.884 1.50 -6AJ C4 C5 C6 120.088 1.50 -6AJ C4 C5 H3 119.832 1.50 -6AJ C6 C5 H3 120.080 1.50 -6AJ C5 C6 C1 119.984 1.50 -6AJ C5 C6 C30 119.891 1.50 -6AJ C1 C6 C30 120.119 1.54 -6AJ C8 C7 O14 123.702 1.50 -6AJ C8 C7 N24 119.293 3.00 -6AJ O14 C7 N24 117.005 1.60 -6AJ N12 C8 C7 131.739 1.50 -6AJ N12 C8 C9 109.717 1.69 -6AJ C7 C8 C9 118.544 2.44 -6AJ C8 C9 N10 111.244 1.64 -6AJ C8 C9 N13 122.222 2.68 -6AJ N10 C9 N13 126.535 1.59 -6AJ N16 C11 N12 120.929 2.55 -6AJ N16 C11 N10 126.536 1.97 -6AJ N12 C11 N10 112.535 1.50 -6AJ C1 C15 N12 112.900 1.65 -6AJ C1 C15 H4 108.198 1.50 -6AJ C1 C15 H5 108.198 1.50 -6AJ N12 C15 H4 108.841 1.50 -6AJ N12 C15 H5 108.841 1.50 -6AJ H4 C15 H5 107.872 1.50 -6AJ C18 C17 N16 110.160 1.50 -6AJ C18 C17 H6 109.558 1.50 -6AJ C18 C17 H7 109.558 1.50 -6AJ N16 C17 H6 109.654 1.50 -6AJ N16 C17 H7 109.654 1.50 -6AJ H6 C17 H7 108.194 1.50 -6AJ N22 C18 C19 110.671 1.99 -6AJ N22 C18 C17 111.865 2.42 -6AJ N22 C18 H8 108.113 1.50 -6AJ C19 C18 C17 111.124 1.57 -6AJ C19 C18 H8 107.655 1.50 -6AJ C17 C18 H8 108.170 1.50 -6AJ C20 C19 C18 110.796 1.50 -6AJ C20 C19 H9 109.588 1.50 -6AJ C20 C19 H10 109.588 1.50 -6AJ C18 C19 H9 109.341 1.50 -6AJ C18 C19 H10 109.341 1.50 -6AJ H9 C19 H10 108.076 1.50 -6AJ C19 C20 C21 111.236 1.50 -6AJ C19 C20 H11 109.460 1.50 -6AJ C19 C20 H12 109.460 1.50 -6AJ C21 C20 H11 109.462 1.50 -6AJ C21 C20 H12 109.462 1.50 -6AJ H11 C20 H12 108.022 1.50 -6AJ C20 C21 N16 110.569 1.50 -6AJ C20 C21 H13 109.818 1.50 -6AJ C20 C21 H14 109.818 1.50 -6AJ N16 C21 H13 109.654 1.50 -6AJ N16 C21 H14 109.654 1.50 -6AJ H13 C21 H14 108.201 1.50 -6AJ C6 C30 N31 177.968 1.50 -6AJ C25 C26 N27 107.497 1.90 -6AJ C25 C26 O28 126.720 1.85 -6AJ N27 C26 O28 125.783 1.50 -6AJ N24 C23 N13 120.719 1.50 -6AJ N24 C23 N27 110.427 1.69 -6AJ N13 C23 N27 128.855 1.50 -6AJ N24 C25 C26 101.255 1.50 -6AJ N24 C25 H15 110.505 1.50 -6AJ N24 C25 H16 110.505 1.50 -6AJ C26 C25 H15 111.249 1.50 -6AJ C26 C25 H16 111.249 1.50 -6AJ H15 C25 H16 109.145 2.04 -6AJ N27 C29 H17 109.465 1.50 -6AJ N27 C29 H18 109.465 1.50 -6AJ N27 C29 H19 109.465 1.50 -6AJ H17 C29 H18 109.459 1.50 -6AJ H17 C29 H19 109.459 1.50 -6AJ H18 C29 H19 109.459 1.50 -6AJ C11 N10 C9 105.064 1.50 -6AJ C9 N13 C23 119.293 1.50 -6AJ C15 N12 C11 127.667 1.96 -6AJ C15 N12 C8 125.410 2.28 -6AJ C11 N12 C8 105.978 1.50 -6AJ C21 N16 C17 113.533 1.57 -6AJ C21 N16 C11 123.234 3.00 -6AJ C17 N16 C11 123.234 3.00 -6AJ C7 N24 C23 119.929 1.79 -6AJ C7 N24 C25 124.789 1.86 -6AJ C23 N24 C25 115.281 2.45 -6AJ C23 N27 C26 109.481 2.16 -6AJ C23 N27 C29 126.727 1.50 -6AJ C26 N27 C29 123.792 1.50 -6AJ C18 N22 H20 109.984 3.00 -6AJ C18 N22 H21 109.984 3.00 -6AJ H20 N22 H21 108.673 3.00 +6AJ C2 C1 C6 118.337 1.50 +6AJ C2 C1 C15 120.608 2.22 +6AJ C6 C1 C15 121.055 1.87 +6AJ C3 C2 C1 119.431 1.50 +6AJ C3 C2 H1 120.940 1.50 +6AJ C1 C2 H1 119.629 1.50 +6AJ F32 C3 C4 118.409 1.50 +6AJ F32 C3 C2 118.292 1.50 +6AJ C4 C3 C2 123.299 1.50 +6AJ C3 C4 C5 118.402 1.50 +6AJ C3 C4 H2 120.738 1.50 +6AJ C5 C4 H2 120.861 1.50 +6AJ C4 C5 C6 120.240 1.50 +6AJ C4 C5 H3 119.717 1.50 +6AJ C6 C5 H3 120.043 1.50 +6AJ C5 C6 C1 120.291 1.50 +6AJ C5 C6 C30 119.800 1.68 +6AJ C1 C6 C30 119.909 1.81 +6AJ C8 C7 O14 124.295 1.92 +6AJ C8 C7 N24 116.374 2.21 +6AJ O14 C7 N24 119.331 1.50 +6AJ N12 C8 C7 134.209 2.10 +6AJ N12 C8 C9 106.726 1.50 +6AJ C7 C8 C9 119.065 3.00 +6AJ C8 C9 N10 109.651 3.00 +6AJ C8 C9 N13 122.671 3.00 +6AJ N10 C9 N13 127.679 3.00 +6AJ N16 C11 N12 125.454 2.75 +6AJ N16 C11 N10 124.401 2.30 +6AJ N12 C11 N10 110.145 1.50 +6AJ C1 C15 N12 113.488 1.55 +6AJ C1 C15 H4 108.414 1.50 +6AJ C1 C15 H5 108.414 1.50 +6AJ N12 C15 H4 108.778 1.50 +6AJ N12 C15 H5 108.778 1.50 +6AJ H4 C15 H5 107.841 1.50 +6AJ C18 C17 N16 111.402 2.07 +6AJ C18 C17 H6 109.568 1.50 +6AJ C18 C17 H7 109.568 1.50 +6AJ N16 C17 H6 109.399 1.50 +6AJ N16 C17 H7 109.399 1.50 +6AJ H6 C17 H7 108.161 1.50 +6AJ N22 C18 C19 110.542 1.50 +6AJ N22 C18 C17 112.180 1.54 +6AJ N22 C18 H8 108.172 1.50 +6AJ C19 C18 C17 109.711 1.50 +6AJ C19 C18 H8 108.171 1.50 +6AJ C17 C18 H8 108.388 1.50 +6AJ C20 C19 C18 110.633 1.80 +6AJ C20 C19 H9 109.683 1.50 +6AJ C20 C19 H10 109.683 1.50 +6AJ C18 C19 H9 109.460 1.50 +6AJ C18 C19 H10 109.460 1.50 +6AJ H9 C19 H10 108.064 1.50 +6AJ C19 C20 C21 111.201 1.50 +6AJ C19 C20 H11 109.322 1.50 +6AJ C19 C20 H12 109.322 1.50 +6AJ C21 C20 H11 109.390 1.50 +6AJ C21 C20 H12 109.390 1.50 +6AJ H11 C20 H12 107.996 1.76 +6AJ C20 C21 N16 110.498 1.50 +6AJ C20 C21 H13 109.596 1.50 +6AJ C20 C21 H14 109.596 1.50 +6AJ N16 C21 H13 109.399 1.50 +6AJ N16 C21 H14 109.399 1.50 +6AJ H13 C21 H14 108.102 1.50 +6AJ C6 C30 N31 180.000 3.00 +6AJ C25 C26 N27 107.581 2.51 +6AJ C25 C26 O28 126.622 2.46 +6AJ N27 C26 O28 125.797 1.50 +6AJ N24 C23 N13 122.272 1.50 +6AJ N24 C23 N27 109.701 2.25 +6AJ N13 C23 N27 128.027 2.46 +6AJ N24 C25 C26 100.675 1.50 +6AJ N24 C25 H15 111.110 1.50 +6AJ N24 C25 H16 111.110 1.50 +6AJ C26 C25 H15 111.085 1.50 +6AJ C26 C25 H16 111.085 1.50 +6AJ H15 C25 H16 108.997 3.00 +6AJ N27 C29 H17 109.487 1.50 +6AJ N27 C29 H18 109.487 1.50 +6AJ N27 C29 H19 109.487 1.50 +6AJ H17 C29 H18 109.440 1.50 +6AJ H17 C29 H19 109.440 1.50 +6AJ H18 C29 H19 109.440 1.50 +6AJ C11 N10 C9 106.497 1.50 +6AJ C9 N13 C23 117.996 1.50 +6AJ C15 N12 C11 128.274 3.00 +6AJ C15 N12 C8 124.744 3.00 +6AJ C11 N12 C8 106.981 1.50 +6AJ C21 N16 C17 117.216 3.00 +6AJ C21 N16 C11 121.392 3.00 +6AJ C17 N16 C11 121.392 3.00 +6AJ C7 N24 C23 121.623 1.50 +6AJ C7 N24 C25 124.208 3.00 +6AJ C23 N24 C25 114.169 3.00 +6AJ C23 N27 C26 110.414 1.50 +6AJ C23 N27 C29 126.180 1.50 +6AJ C26 N27 C29 123.406 1.50 +6AJ C18 N22 H20 109.379 3.00 +6AJ C18 N22 H21 109.379 3.00 +6AJ H20 N22 H21 108.175 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -260,38 +320,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6AJ const_15 C15 C1 C2 C3 180.000 10.0 2 -6AJ sp2_sp3_20 C2 C1 C15 N12 -90.000 10.0 6 -6AJ const_52 C15 C1 C6 C30 0.000 10.0 2 -6AJ sp2_sp3_26 C11 N12 C15 C1 -90.000 10.0 6 -6AJ sp3_sp3_2 N16 C17 C18 N22 180.000 10.0 3 -6AJ sp2_sp3_31 C21 N16 C17 C18 0.000 10.0 6 -6AJ sp3_sp3_13 N22 C18 C19 C20 180.000 10.0 3 -6AJ sp3_sp3_37 C19 C18 N22 H20 180.000 10.0 3 -6AJ sp3_sp3_19 C18 C19 C20 C21 60.000 10.0 3 -6AJ sp3_sp3_28 C19 C20 C21 N16 -60.000 10.0 3 -6AJ sp2_sp3_1 C17 N16 C21 C20 0.000 10.0 6 -6AJ sp2_sp3_10 O28 C26 C25 N24 180.000 10.0 6 -6AJ sp2_sp2_12 O28 C26 N27 C29 0.000 5.0 2 -6AJ const_47 N24 C23 N13 C9 0.000 10.0 2 -6AJ const_33 N13 C23 N24 C7 0.000 10.0 2 -6AJ sp2_sp2_2 N24 C23 N27 C29 180.000 5.0 2 -6AJ sp2_sp3_16 C7 N24 C25 C26 180.000 10.0 6 -6AJ const_18 C1 C2 C3 F32 180.000 10.0 2 -6AJ sp2_sp3_37 C23 N27 C29 H17 150.000 10.0 6 -6AJ const_23 F32 C3 C4 C5 180.000 10.0 2 -6AJ const_25 C3 C4 C5 C6 0.000 10.0 2 -6AJ const_30 C4 C5 C6 C30 180.000 10.0 2 -6AJ other_tor_1 N31 C30 C6 C5 90.000 10.0 1 -6AJ const_55 O14 C7 N24 C23 180.000 10.0 2 -6AJ const_40 O14 C7 C8 N12 0.000 10.0 2 -6AJ const_sp2_sp2_4 C7 C8 N12 C15 0.000 5.0 2 -6AJ const_41 N12 C8 C9 N10 0.000 10.0 2 -6AJ const_11 C8 C9 N10 C11 0.000 10.0 2 -6AJ const_45 C8 C9 N13 C23 0.000 10.0 2 -6AJ const_10 N16 C11 N10 C9 180.000 10.0 2 -6AJ const_sp2_sp2_8 N16 C11 N12 C15 0.000 5.0 2 -6AJ sp2_sp2_5 N12 C11 N16 C21 180.000 5.0 2 +6AJ const_0 C15 C1 C2 C3 180.000 0.0 1 +6AJ sp2_sp3_1 C2 C1 C15 N12 -90.000 20.0 6 +6AJ const_1 C15 C1 C6 C30 0.000 0.0 1 +6AJ sp2_sp3_2 C11 N12 C15 C1 -90.000 20.0 6 +6AJ sp3_sp3_1 N16 C17 C18 N22 180.000 10.0 3 +6AJ sp2_sp3_3 C21 N16 C17 C18 0.000 20.0 6 +6AJ sp3_sp3_2 N22 C18 C19 C20 180.000 10.0 3 +6AJ sp3_sp3_3 C19 C18 N22 H20 180.000 10.0 3 +6AJ sp3_sp3_4 C18 C19 C20 C21 60.000 10.0 3 +6AJ sp3_sp3_5 C19 C20 C21 N16 -60.000 10.0 3 +6AJ sp2_sp3_4 C17 N16 C21 C20 0.000 20.0 6 +6AJ sp2_sp3_5 O28 C26 C25 N24 180.000 20.0 6 +6AJ sp2_sp2_1 O28 C26 N27 C29 0.000 5.0 1 +6AJ const_2 N24 C23 N13 C9 0.000 0.0 1 +6AJ const_3 N13 C23 N24 C7 0.000 0.0 1 +6AJ sp2_sp2_2 N24 C23 N27 C29 180.000 5.0 1 +6AJ sp2_sp3_6 C7 N24 C25 C26 180.000 20.0 6 +6AJ const_4 C1 C2 C3 F32 180.000 0.0 1 +6AJ sp2_sp3_7 C23 N27 C29 H17 150.000 20.0 6 +6AJ const_5 F32 C3 C4 C5 180.000 0.0 1 +6AJ const_6 C3 C4 C5 C6 0.000 0.0 1 +6AJ const_7 C4 C5 C6 C30 180.000 0.0 1 +6AJ const_8 O14 C7 N24 C23 180.000 0.0 1 +6AJ const_9 O14 C7 C8 N12 0.000 0.0 1 +6AJ const_10 C7 C8 N12 C15 0.000 0.0 1 +6AJ const_11 N12 C8 C9 N10 0.000 0.0 1 +6AJ const_12 C8 C9 N10 C11 0.000 0.0 1 +6AJ const_13 C8 C9 N13 C23 0.000 0.0 1 +6AJ const_14 N16 C11 N10 C9 180.000 0.0 1 +6AJ const_15 N16 C11 N12 C15 0.000 0.0 1 +6AJ sp2_sp2_3 N12 C11 N16 C21 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -300,69 +360,112 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -6AJ chir_1 C18 N22 C17 C19 negative +6AJ chir_1 C18 N22 C17 C19 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -6AJ plan-1 C11 0.020 -6AJ plan-1 C15 0.020 -6AJ plan-1 C23 0.020 -6AJ plan-1 C25 0.020 -6AJ plan-1 C7 0.020 -6AJ plan-1 C8 0.020 -6AJ plan-1 C9 0.020 -6AJ plan-1 N10 0.020 -6AJ plan-1 N12 0.020 -6AJ plan-1 N13 0.020 -6AJ plan-1 N16 0.020 -6AJ plan-1 N24 0.020 -6AJ plan-1 N27 0.020 -6AJ plan-1 O14 0.020 -6AJ plan-2 C1 0.020 -6AJ plan-2 C15 0.020 -6AJ plan-2 C2 0.020 -6AJ plan-2 C3 0.020 -6AJ plan-2 C30 0.020 -6AJ plan-2 C4 0.020 -6AJ plan-2 C5 0.020 -6AJ plan-2 C6 0.020 -6AJ plan-2 F32 0.020 -6AJ plan-2 H1 0.020 -6AJ plan-2 H2 0.020 -6AJ plan-2 H3 0.020 -6AJ plan-3 C25 0.020 -6AJ plan-3 C26 0.020 -6AJ plan-3 N27 0.020 -6AJ plan-3 O28 0.020 -6AJ plan-4 C11 0.020 -6AJ plan-4 C17 0.020 -6AJ plan-4 C21 0.020 -6AJ plan-4 N16 0.020 -6AJ plan-5 C23 0.020 -6AJ plan-5 C26 0.020 -6AJ plan-5 C29 0.020 -6AJ plan-5 N27 0.020 +6AJ plan-1 C1 0.020 +6AJ plan-1 C15 0.020 +6AJ plan-1 C2 0.020 +6AJ plan-1 C3 0.020 +6AJ plan-1 C30 0.020 +6AJ plan-1 C4 0.020 +6AJ plan-1 C5 0.020 +6AJ plan-1 C6 0.020 +6AJ plan-1 F32 0.020 +6AJ plan-1 H1 0.020 +6AJ plan-1 H2 0.020 +6AJ plan-1 H3 0.020 +6AJ plan-2 C23 0.020 +6AJ plan-2 C25 0.020 +6AJ plan-2 C7 0.020 +6AJ plan-2 C8 0.020 +6AJ plan-2 C9 0.020 +6AJ plan-2 N10 0.020 +6AJ plan-2 N12 0.020 +6AJ plan-2 N13 0.020 +6AJ plan-2 N24 0.020 +6AJ plan-2 N27 0.020 +6AJ plan-2 O14 0.020 +6AJ plan-3 C11 0.020 +6AJ plan-3 C15 0.020 +6AJ plan-3 C7 0.020 +6AJ plan-3 C8 0.020 +6AJ plan-3 C9 0.020 +6AJ plan-3 N10 0.020 +6AJ plan-3 N12 0.020 +6AJ plan-3 N13 0.020 +6AJ plan-3 N16 0.020 +6AJ plan-4 C25 0.020 +6AJ plan-4 C26 0.020 +6AJ plan-4 N27 0.020 +6AJ plan-4 O28 0.020 +6AJ plan-5 C11 0.020 +6AJ plan-5 C17 0.020 +6AJ plan-5 C21 0.020 +6AJ plan-5 N16 0.020 +6AJ plan-6 C23 0.020 +6AJ plan-6 C26 0.020 +6AJ plan-6 C29 0.020 +6AJ plan-6 N27 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6AJ ring-1 C1 YES +6AJ ring-1 C2 YES +6AJ ring-1 C3 YES +6AJ ring-1 C4 YES +6AJ ring-1 C5 YES +6AJ ring-1 C6 YES +6AJ ring-2 C17 NO +6AJ ring-2 C18 NO +6AJ ring-2 C19 NO +6AJ ring-2 C20 NO +6AJ ring-2 C21 NO +6AJ ring-2 N16 NO +6AJ ring-3 C26 NO +6AJ ring-3 C23 NO +6AJ ring-3 C25 NO +6AJ ring-3 N24 NO +6AJ ring-3 N27 NO +6AJ ring-4 C7 YES +6AJ ring-4 C8 YES +6AJ ring-4 C9 YES +6AJ ring-4 C23 YES +6AJ ring-4 N13 YES +6AJ ring-4 N24 YES +6AJ ring-5 C8 YES +6AJ ring-5 C9 YES +6AJ ring-5 C11 YES +6AJ ring-5 N10 YES +6AJ ring-5 N12 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -6AJ SMILES ACDLabs 12.01 c1(c(ccc(c1)F)C#N)Cn4c3C(N2C(N(C(=O)C2)C)=Nc3nc4N5CC(CCC5)N)=O -6AJ InChI InChI 1.03 InChI=1S/C21H21FN8O2/c1-27-16(31)11-30-19(32)17-18(25-20(27)30)26-21(28-6-2-3-15(24)10-28)29(17)9-13-7-14(22)5-4-12(13)8-23/h4-5,7,15H,2-3,6,9-11,24H2,1H3/t15-/m1/s1 -6AJ InChIKey InChI 1.03 KMOYVYIQCXEQDG-OAHLLOKOSA-N -6AJ SMILES_CANONICAL CACTVS 3.385 CN1C(=O)CN2C(=O)c3n(Cc4cc(F)ccc4C#N)c(nc3N=C12)N5CCC[C@@H](N)C5 -6AJ SMILES CACTVS 3.385 CN1C(=O)CN2C(=O)c3n(Cc4cc(F)ccc4C#N)c(nc3N=C12)N5CCC[CH](N)C5 -6AJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 CN1C(=O)CN2C1=Nc3c(n(c(n3)N4CCC[C@H](C4)N)Cc5cc(ccc5C#N)F)C2=O -6AJ SMILES "OpenEye OEToolkits" 2.0.4 CN1C(=O)CN2C1=Nc3c(n(c(n3)N4CCCC(C4)N)Cc5cc(ccc5C#N)F)C2=O +6AJ SMILES ACDLabs 12.01 "c1(c(ccc(c1)F)C#N)Cn4c3C(N2C(N(C(=O)C2)C)=Nc3nc4N5CC(CCC5)N)=O" +6AJ InChI InChI 1.03 "InChI=1S/C21H21FN8O2/c1-27-16(31)11-30-19(32)17-18(25-20(27)30)26-21(28-6-2-3-15(24)10-28)29(17)9-13-7-14(22)5-4-12(13)8-23/h4-5,7,15H,2-3,6,9-11,24H2,1H3/t15-/m1/s1" +6AJ InChIKey InChI 1.03 KMOYVYIQCXEQDG-OAHLLOKOSA-N +6AJ SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)CN2C(=O)c3n(Cc4cc(F)ccc4C#N)c(nc3N=C12)N5CCC[C@@H](N)C5" +6AJ SMILES CACTVS 3.385 "CN1C(=O)CN2C(=O)c3n(Cc4cc(F)ccc4C#N)c(nc3N=C12)N5CCC[CH](N)C5" +6AJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CN1C(=O)CN2C1=Nc3c(n(c(n3)N4CCC[C@H](C4)N)Cc5cc(ccc5C#N)F)C2=O" +6AJ SMILES "OpenEye OEToolkits" 2.0.4 "CN1C(=O)CN2C1=Nc3c(n(c(n3)N4CCCC(C4)N)Cc5cc(ccc5C#N)F)C2=O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6AJ acedrg 243 "dictionary generator" -6AJ acedrg_database 11 "data source" -6AJ rdkit 2017.03.2 "Chemoinformatics tool" -6AJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6AJ acedrg 326 "dictionary generator" +6AJ acedrg_database 12 "data source" +6AJ rdkit 2023.03.3 "Chemoinformatics tool" +6AJ servalcat 0.4.120 'optimization tool' diff --git a/6/6BC.cif b/6/6BC.cif index 0ca61a07d..15afb0d9a 100644 --- a/6/6BC.cif +++ b/6/6BC.cif @@ -7,89 +7,124 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6BC 6BC 5-chloro-7-hydroxy-6-(phenylmethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile NON-POLYMER 29 20 . +6BC 6BC "5-chloro-7-hydroxy-6-(phenylmethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile" NON-POLYMER 29 20 . data_comp_6BC loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6BC CL17 CL CL 0 13.650 58.446 -17.678 -6BC C16 C CR6 0 15.217 58.149 -18.373 -6BC N18 N NRD6 0 15.904 59.241 -18.749 -6BC C4 C CR56 0 17.130 59.067 -19.296 -6BC C8 C CR6 0 15.732 56.820 -18.527 -6BC C6 C CR6 0 17.003 56.666 -19.097 -6BC O7 O OH1 0 17.637 55.465 -19.315 -6BC N5 N NR5 0 17.691 57.817 -19.478 -6BC N19 N NRD5 0 18.931 57.927 -20.047 -6BC C20 C CR15 0 19.146 59.225 -20.222 -6BC C1 C CR5 0 18.070 59.962 -19.776 -6BC C2 C CSP 0 17.923 61.371 -19.792 -6BC N3 N NSP 0 17.820 62.516 -19.775 -6BC C9 C CH2 0 14.913 55.618 -18.085 -6BC C10 C CR6 0 13.801 55.262 -19.052 -6BC C15 C CR16 0 14.090 54.803 -20.331 -6BC C14 C CR16 0 13.076 54.475 -21.223 -6BC C13 C CR16 0 11.757 54.601 -20.846 -6BC C12 C CR16 0 11.449 55.054 -19.579 -6BC C11 C CR16 0 12.465 55.382 -18.690 -6BC H7 H H 0 18.143 55.364 -20.004 -6BC H20 H H 0 19.936 59.574 -20.601 -6BC H91C H H 0 14.523 55.801 -17.202 -6BC H92C H H 0 15.506 54.840 -17.989 -6BC H15 H H 0 14.992 54.714 -20.597 -6BC H14 H H 0 13.292 54.165 -22.088 -6BC H13 H H 0 11.067 54.378 -21.450 -6BC H12 H H 0 10.546 55.143 -19.315 -6BC H11 H H 0 12.246 55.692 -17.826 +6BC CL17 CL17 CL CL 0 13.778 58.465 -17.463 +6BC C16 C16 C CR6 0 15.260 58.119 -18.278 +6BC N18 N18 N N20 0 15.940 59.190 -18.607 +6BC C4 C4 C CR56 0 17.124 59.038 -19.263 +6BC C8 C8 C CR6 0 15.712 56.774 -18.570 +6BC C6 C6 C CR6 0 16.941 56.649 -19.273 +6BC O7 O7 O OH1 0 17.469 55.465 -19.635 +6BC N5 N5 N NH0 0 17.632 57.819 -19.600 +6BC N19 N19 N N20 0 18.836 58.004 -20.251 +6BC C20 C20 C CR15 0 19.058 59.324 -20.312 +6BC C1 C1 C CR5 0 18.034 59.999 -19.719 +6BC C2 C2 C CSP 0 17.897 61.406 -19.579 +6BC N3 N3 N NSP 0 17.787 62.538 -19.466 +6BC C9 C9 C CH2 0 14.909 55.557 -18.156 +6BC C10 C10 C CR6 0 13.780 55.209 -19.107 +6BC C15 C15 C CR16 0 14.050 54.659 -20.354 +6BC C14 C14 C CR16 0 13.021 54.339 -21.226 +6BC C13 C13 C CR16 0 11.715 54.563 -20.866 +6BC C12 C12 C CR16 0 11.428 55.107 -19.636 +6BC C11 C11 C CR16 0 12.453 55.428 -18.760 +6BC H7 H7 H H 0 18.217 55.556 -20.054 +6BC H20 H20 H H 0 19.816 59.725 -20.710 +6BC H91C H91C H H 0 14.534 55.711 -17.259 +6BC H92C H92C H H 0 15.510 54.782 -18.091 +6BC H15 H15 H H 0 14.945 54.502 -20.609 +6BC H14 H14 H H 0 13.220 53.966 -22.070 +6BC H13 H13 H H 0 11.015 54.345 -21.461 +6BC H12 H12 H H 0 10.531 55.262 -19.387 +6BC H11 H11 H H 0 12.248 55.801 -17.917 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6BC CL17 Cl(C[6]C[6]N[6]) +6BC C16 C[6](N[6]C[5a,6])(C[6]C[6]C)(Cl){1|C<3>,1|N<3>,1|O<2>} +6BC N18 N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]Cl){1|C<2>,1|C<4>,1|N<2>,2|C<3>} +6BC C4 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]){1|Cl<1>,1|C<3>,1|H<1>,1|O<2>} +6BC C8 C[6](C[6]N[5a,6]O)(C[6]N[6]Cl)(CC[6a]HH){1|C<3>,1|N<2>} +6BC C6 C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]C)(OH){1|Cl<1>,1|N<2>,2|C<3>} +6BC O7 O(C[6]N[5a,6]C[6])(H) +6BC N5 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]O){1|C<2>,1|C<3>,1|C<4>,1|H<1>} +6BC N19 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|C<3>,1|N<2>,1|O<2>} +6BC C20 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(H){1|C<3>,1|N<2>} +6BC C1 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)(CN){2|C<3>} +6BC C2 C(C[5a]C[5a,6]C[5a])(N) +6BC N3 N(CC[5a]) +6BC C9 C(C[6a]C[6a]2)(C[6]C[6]2)(H)2 +6BC C10 C[6a](C[6a]C[6a]H)2(CC[6]HH){1|C<3>,2|H<1>} +6BC C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +6BC C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +6BC C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +6BC C12 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +6BC C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +6BC H7 H(OC[6]) +6BC H20 H(C[5a]C[5a]N[5a]) +6BC H91C H(CC[6a]C[6]H) +6BC H92C H(CC[6a]C[6]H) +6BC H15 H(C[6a]C[6a]2) +6BC H14 H(C[6a]C[6a]2) +6BC H13 H(C[6a]C[6a]2) +6BC H12 H(C[6a]C[6a]2) +6BC H11 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6BC CL17 C16 SINGLE n 1.739 0.0123 1.739 0.0123 -6BC C16 N18 DOUBLE y 1.324 0.0200 1.324 0.0200 -6BC C16 C8 SINGLE y 1.415 0.0200 1.415 0.0200 -6BC N18 C4 SINGLE y 1.348 0.0107 1.348 0.0107 -6BC C4 N5 SINGLE y 1.382 0.0162 1.382 0.0162 -6BC C4 C1 DOUBLE y 1.399 0.0200 1.399 0.0200 -6BC C8 C6 DOUBLE y 1.398 0.0110 1.398 0.0110 -6BC C8 C9 SINGLE n 1.518 0.0100 1.518 0.0100 -6BC C6 O7 SINGLE n 1.374 0.0155 1.374 0.0155 -6BC C6 N5 SINGLE y 1.383 0.0196 1.383 0.0196 -6BC N5 N19 SINGLE y 1.367 0.0100 1.367 0.0100 -6BC N19 C20 DOUBLE y 1.322 0.0100 1.322 0.0100 -6BC C20 C1 SINGLE y 1.371 0.0200 1.371 0.0200 -6BC C1 C2 SINGLE n 1.417 0.0100 1.417 0.0100 -6BC C2 N3 TRIPLE n 1.149 0.0200 1.149 0.0200 -6BC C9 C10 SINGLE n 1.515 0.0100 1.515 0.0100 -6BC C10 C15 DOUBLE y 1.385 0.0100 1.385 0.0100 -6BC C10 C11 SINGLE y 1.385 0.0100 1.385 0.0100 -6BC C15 C14 SINGLE y 1.386 0.0100 1.386 0.0100 -6BC C14 C13 DOUBLE y 1.374 0.0127 1.374 0.0127 -6BC C13 C12 SINGLE y 1.376 0.0124 1.376 0.0124 -6BC C12 C11 DOUBLE y 1.386 0.0100 1.386 0.0100 -6BC O7 H7 SINGLE n 0.966 0.0059 0.861 0.0200 -6BC C20 H20 SINGLE n 1.082 0.0130 0.943 0.0179 -6BC C9 H91C SINGLE n 1.089 0.0100 0.983 0.0146 -6BC C9 H92C SINGLE n 1.089 0.0100 0.983 0.0146 -6BC C15 H15 SINGLE n 1.082 0.0130 0.944 0.0174 -6BC C14 H14 SINGLE n 1.082 0.0130 0.944 0.0175 -6BC C13 H13 SINGLE n 1.082 0.0130 0.944 0.0161 -6BC C12 H12 SINGLE n 1.082 0.0130 0.944 0.0175 -6BC C11 H11 SINGLE n 1.082 0.0130 0.944 0.0174 +6BC CL17 C16 SINGLE n 1.723 0.0150 1.723 0.0150 +6BC C16 N18 DOUBLE n 1.306 0.0100 1.306 0.0100 +6BC C16 C8 SINGLE n 1.425 0.0200 1.425 0.0200 +6BC N18 C4 SINGLE n 1.358 0.0100 1.358 0.0100 +6BC C4 N5 SINGLE y 1.361 0.0194 1.361 0.0194 +6BC C4 C1 DOUBLE y 1.403 0.0200 1.403 0.0200 +6BC C8 C6 DOUBLE n 1.401 0.0200 1.401 0.0200 +6BC C8 C9 SINGLE n 1.511 0.0110 1.511 0.0110 +6BC C6 O7 SINGLE n 1.334 0.0200 1.334 0.0200 +6BC C6 N5 SINGLE n 1.392 0.0188 1.392 0.0188 +6BC N5 N19 SINGLE y 1.380 0.0124 1.380 0.0124 +6BC N19 C20 DOUBLE y 1.336 0.0200 1.336 0.0200 +6BC C20 C1 SINGLE y 1.361 0.0187 1.361 0.0187 +6BC C1 C2 SINGLE n 1.421 0.0100 1.421 0.0100 +6BC C2 N3 TRIPLE n 1.143 0.0100 1.143 0.0100 +6BC C9 C10 SINGLE n 1.514 0.0100 1.514 0.0100 +6BC C10 C15 DOUBLE y 1.388 0.0100 1.388 0.0100 +6BC C10 C11 SINGLE y 1.388 0.0100 1.388 0.0100 +6BC C15 C14 SINGLE y 1.386 0.0131 1.386 0.0131 +6BC C14 C13 DOUBLE y 1.375 0.0155 1.375 0.0155 +6BC C13 C12 SINGLE y 1.376 0.0151 1.376 0.0151 +6BC C12 C11 DOUBLE y 1.386 0.0131 1.386 0.0131 +6BC O7 H7 SINGLE n 0.966 0.0059 0.861 0.0200 +6BC C20 H20 SINGLE n 1.085 0.0150 0.946 0.0200 +6BC C9 H91C SINGLE n 1.092 0.0100 0.984 0.0197 +6BC C9 H92C SINGLE n 1.092 0.0100 0.984 0.0197 +6BC C15 H15 SINGLE n 1.085 0.0150 0.944 0.0143 +6BC C14 H14 SINGLE n 1.085 0.0150 0.944 0.0180 +6BC C13 H13 SINGLE n 1.085 0.0150 0.944 0.0170 +6BC C12 H12 SINGLE n 1.085 0.0150 0.944 0.0180 +6BC C11 H11 SINGLE n 1.085 0.0150 0.944 0.0143 loop_ _chem_comp_angle.comp_id @@ -98,55 +133,55 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6BC CL17 C16 N18 116.248 1.50 -6BC CL17 C16 C8 121.052 1.50 -6BC N18 C16 C8 122.699 1.62 -6BC C16 N18 C4 116.718 1.50 -6BC N18 C4 N5 121.151 1.50 -6BC N18 C4 C1 131.371 1.99 -6BC N5 C4 C1 107.478 1.62 -6BC C16 C8 C6 119.638 1.50 -6BC C16 C8 C9 119.251 3.00 -6BC C6 C8 C9 121.111 1.50 -6BC C8 C6 O7 123.726 3.00 -6BC C8 C6 N5 119.340 2.13 -6BC O7 C6 N5 116.934 2.55 -6BC C6 O7 H7 120.000 3.00 -6BC C4 N5 C6 120.454 1.75 -6BC C4 N5 N19 111.170 1.50 -6BC C6 N5 N19 128.376 1.90 -6BC N5 N19 C20 104.440 1.50 -6BC N19 C20 C1 109.255 1.50 -6BC N19 C20 H20 123.944 1.50 -6BC C1 C20 H20 126.801 2.15 -6BC C4 C1 C20 107.656 1.50 -6BC C4 C1 C2 125.111 1.50 -6BC C20 C1 C2 127.233 1.90 -6BC C1 C2 N3 178.257 1.50 -6BC C8 C9 C10 113.189 2.84 -6BC C8 C9 H91C 108.909 1.50 -6BC C8 C9 H92C 108.909 1.50 -6BC C10 C9 H91C 108.797 1.50 -6BC C10 C9 H92C 108.797 1.50 -6BC H91C C9 H92C 107.770 1.50 -6BC C9 C10 C15 121.122 1.50 -6BC C9 C10 C11 121.122 1.50 -6BC C15 C10 C11 117.755 1.50 -6BC C10 C15 C14 120.989 1.50 -6BC C10 C15 H15 119.349 1.50 -6BC C14 C15 H15 119.662 1.50 -6BC C15 C14 C13 120.183 1.50 -6BC C15 C14 H14 119.863 1.50 -6BC C13 C14 H14 119.954 1.50 -6BC C14 C13 C12 119.900 1.50 -6BC C14 C13 H13 120.050 1.50 -6BC C12 C13 H13 120.050 1.50 -6BC C13 C12 C11 120.183 1.50 -6BC C13 C12 H12 119.954 1.50 -6BC C11 C12 H12 119.863 1.50 -6BC C10 C11 C12 120.989 1.50 -6BC C10 C11 H11 119.349 1.50 -6BC C12 C11 H11 119.662 1.50 +6BC CL17 C16 N18 117.550 2.84 +6BC CL17 C16 C8 121.539 3.00 +6BC N18 C16 C8 120.911 3.00 +6BC C16 N18 C4 116.188 1.50 +6BC N18 C4 N5 121.496 3.00 +6BC N18 C4 C1 130.870 3.00 +6BC N5 C4 C1 107.633 1.50 +6BC C16 C8 C6 120.184 2.73 +6BC C16 C8 C9 120.907 3.00 +6BC C6 C8 C9 118.908 3.00 +6BC C8 C6 O7 120.228 3.00 +6BC C8 C6 N5 120.156 3.00 +6BC O7 C6 N5 119.617 3.00 +6BC C6 O7 H7 109.981 3.00 +6BC C4 N5 C6 121.065 3.00 +6BC C4 N5 N19 108.921 2.28 +6BC C6 N5 N19 130.014 3.00 +6BC N5 N19 C20 106.359 3.00 +6BC N19 C20 C1 109.593 3.00 +6BC N19 C20 H20 124.881 1.50 +6BC C1 C20 H20 125.526 3.00 +6BC C4 C1 C20 107.494 3.00 +6BC C4 C1 C2 125.493 3.00 +6BC C20 C1 C2 127.013 3.00 +6BC C1 C2 N3 180.000 3.00 +6BC C8 C9 C10 113.576 3.00 +6BC C8 C9 H91C 108.831 1.50 +6BC C8 C9 H92C 108.831 1.50 +6BC C10 C9 H91C 108.469 1.50 +6BC C10 C9 H92C 108.469 1.50 +6BC H91C C9 H92C 107.815 1.83 +6BC C9 C10 C15 120.906 1.57 +6BC C9 C10 C11 120.906 1.57 +6BC C15 C10 C11 118.188 1.50 +6BC C10 C15 C14 120.620 1.50 +6BC C10 C15 H15 119.578 1.50 +6BC C14 C15 H15 119.802 1.50 +6BC C15 C14 C13 120.293 1.50 +6BC C15 C14 H14 119.798 1.50 +6BC C13 C14 H14 119.909 1.50 +6BC C14 C13 C12 119.993 1.50 +6BC C14 C13 H13 120.000 1.50 +6BC C12 C13 H13 120.000 1.50 +6BC C13 C12 C11 120.293 1.50 +6BC C13 C12 H12 119.909 1.50 +6BC C11 C12 H12 119.798 1.50 +6BC C10 C11 C12 120.620 1.50 +6BC C10 C11 H11 119.578 1.50 +6BC C12 C11 H11 119.802 1.50 loop_ _chem_comp_tor.comp_id @@ -158,58 +193,87 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6BC other_tor_1 N3 C2 C1 C4 90.000 10.0 1 -6BC sp2_sp3_8 C15 C10 C9 C8 -90.000 10.0 6 -6BC const_sp2_sp2_3 C9 C10 C15 C14 180.000 5.0 2 -6BC const_55 C9 C10 C11 C12 180.000 10.0 2 -6BC const_sp2_sp2_5 C13 C14 C15 C10 0.000 5.0 2 -6BC const_sp2_sp2_9 C12 C13 C14 C15 0.000 5.0 2 -6BC const_13 C11 C12 C13 C14 0.000 10.0 2 -6BC const_17 C10 C11 C12 C13 0.000 10.0 2 -6BC const_22 CL17 C16 N18 C4 180.000 10.0 2 -6BC const_48 CL17 C16 C8 C9 0.000 10.0 2 -6BC const_23 N5 C4 N18 C16 0.000 10.0 2 -6BC const_52 C2 C1 C4 N18 0.000 10.0 2 -6BC const_25 N18 C4 N5 C6 0.000 10.0 2 -6BC sp2_sp3_2 C16 C8 C9 C10 -90.000 10.0 6 -6BC const_36 O7 C6 C8 C9 0.000 10.0 2 -6BC sp2_sp2_1 C8 C6 O7 H7 180.000 5.0 2 -6BC const_31 O7 C6 N5 C4 180.000 10.0 2 -6BC const_37 C20 N19 N5 C4 0.000 10.0 2 -6BC const_39 C1 C20 N19 N5 0.000 10.0 2 -6BC const_43 C2 C1 C20 N19 180.000 10.0 2 +6BC sp2_sp3_1 C15 C10 C9 C8 -90.000 20.0 6 +6BC const_0 C9 C10 C15 C14 180.000 0.0 1 +6BC const_1 C9 C10 C11 C12 180.000 0.0 1 +6BC const_2 C13 C14 C15 C10 0.000 0.0 1 +6BC const_3 C12 C13 C14 C15 0.000 0.0 1 +6BC const_4 C11 C12 C13 C14 0.000 0.0 1 +6BC const_5 C10 C11 C12 C13 0.000 0.0 1 +6BC sp2_sp2_1 CL17 C16 N18 C4 180.000 5.0 1 +6BC sp2_sp2_2 CL17 C16 C8 C9 0.000 5.0 1 +6BC sp2_sp2_3 N5 C4 N18 C16 0.000 5.0 1 +6BC const_6 C2 C1 C4 N18 0.000 0.0 1 +6BC const_7 N18 C4 N5 C6 0.000 0.0 1 +6BC sp2_sp3_2 C16 C8 C9 C10 -90.000 20.0 6 +6BC sp2_sp2_4 O7 C6 C8 C9 0.000 5.0 1 +6BC sp2_sp2_5 C8 C6 O7 H7 180.000 5.0 2 +6BC sp2_sp2_6 O7 C6 N5 C4 180.000 5.0 1 +6BC const_8 C20 N19 N5 C4 0.000 0.0 1 +6BC const_9 C1 C20 N19 N5 0.000 0.0 1 +6BC const_10 C2 C1 C20 N19 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -6BC plan-1 C1 0.020 -6BC plan-1 C16 0.020 -6BC plan-1 C2 0.020 -6BC plan-1 C20 0.020 -6BC plan-1 C4 0.020 -6BC plan-1 C6 0.020 -6BC plan-1 C8 0.020 -6BC plan-1 C9 0.020 -6BC plan-1 CL17 0.020 -6BC plan-1 H20 0.020 -6BC plan-1 N18 0.020 -6BC plan-1 N19 0.020 -6BC plan-1 N5 0.020 -6BC plan-1 O7 0.020 -6BC plan-2 C10 0.020 -6BC plan-2 C11 0.020 -6BC plan-2 C12 0.020 -6BC plan-2 C13 0.020 -6BC plan-2 C14 0.020 -6BC plan-2 C15 0.020 -6BC plan-2 C9 0.020 -6BC plan-2 H11 0.020 -6BC plan-2 H12 0.020 -6BC plan-2 H13 0.020 -6BC plan-2 H14 0.020 -6BC plan-2 H15 0.020 +6BC plan-1 C1 0.020 +6BC plan-1 C2 0.020 +6BC plan-1 C20 0.020 +6BC plan-1 C4 0.020 +6BC plan-1 C6 0.020 +6BC plan-1 H20 0.020 +6BC plan-1 N18 0.020 +6BC plan-1 N19 0.020 +6BC plan-1 N5 0.020 +6BC plan-2 C10 0.020 +6BC plan-2 C11 0.020 +6BC plan-2 C12 0.020 +6BC plan-2 C13 0.020 +6BC plan-2 C14 0.020 +6BC plan-2 C15 0.020 +6BC plan-2 C9 0.020 +6BC plan-2 H11 0.020 +6BC plan-2 H12 0.020 +6BC plan-2 H13 0.020 +6BC plan-2 H14 0.020 +6BC plan-2 H15 0.020 +6BC plan-3 C16 0.020 +6BC plan-3 C8 0.020 +6BC plan-3 CL17 0.020 +6BC plan-3 N18 0.020 +6BC plan-4 C16 0.020 +6BC plan-4 C6 0.020 +6BC plan-4 C8 0.020 +6BC plan-4 C9 0.020 +6BC plan-5 C6 0.020 +6BC plan-5 C8 0.020 +6BC plan-5 N5 0.020 +6BC plan-5 O7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6BC ring-1 C4 YES +6BC ring-1 N5 YES +6BC ring-1 N19 YES +6BC ring-1 C20 YES +6BC ring-1 C1 YES +6BC ring-2 C10 YES +6BC ring-2 C15 YES +6BC ring-2 C14 YES +6BC ring-2 C13 YES +6BC ring-2 C12 YES +6BC ring-2 C11 YES +6BC ring-3 C16 NO +6BC ring-3 N18 NO +6BC ring-3 C4 NO +6BC ring-3 C8 NO +6BC ring-3 C6 NO +6BC ring-3 N5 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -217,19 +281,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -6BC SMILES_CANONICAL CACTVS 3.352 Oc1n2ncc(C#N)c2nc(Cl)c1Cc3ccccc3 -6BC SMILES CACTVS 3.352 Oc1n2ncc(C#N)c2nc(Cl)c1Cc3ccccc3 -6BC SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 c1ccc(cc1)Cc2c(nc3c(cnn3c2O)C#N)Cl -6BC SMILES "OpenEye OEToolkits" 1.6.1 c1ccc(cc1)Cc2c(nc3c(cnn3c2O)C#N)Cl -6BC InChI InChI 1.03 InChI=1S/C14H9ClN4O/c15-12-11(6-9-4-2-1-3-5-9)14(20)19-13(18-12)10(7-16)8-17-19/h1-5,8,20H,6H2 -6BC InChIKey InChI 1.03 HOHNWEMSRSQMGQ-UHFFFAOYSA-N +6BC SMILES_CANONICAL CACTVS 3.352 "Oc1n2ncc(C#N)c2nc(Cl)c1Cc3ccccc3" +6BC SMILES CACTVS 3.352 "Oc1n2ncc(C#N)c2nc(Cl)c1Cc3ccccc3" +6BC SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)Cc2c(nc3c(cnn3c2O)C#N)Cl" +6BC SMILES "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)Cc2c(nc3c(cnn3c2O)C#N)Cl" +6BC InChI InChI 1.03 "InChI=1S/C14H9ClN4O/c15-12-11(6-9-4-2-1-3-5-9)14(20)19-13(18-12)10(7-16)8-17-19/h1-5,8,20H,6H2" +6BC InChIKey InChI 1.03 HOHNWEMSRSQMGQ-UHFFFAOYSA-N loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6BC acedrg 243 "dictionary generator" -6BC acedrg_database 11 "data source" -6BC rdkit 2017.03.2 "Chemoinformatics tool" -6BC refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6BC acedrg 326 "dictionary generator" +6BC acedrg_database 12 "data source" +6BC rdkit 2023.03.3 "Chemoinformatics tool" +6BC servalcat 0.4.120 'optimization tool' diff --git a/6/6CN.cif b/6/6CN.cif index 37250001f..ea71f247f 100644 --- a/6/6CN.cif +++ b/6/6CN.cif @@ -13,90 +13,129 @@ data_comp_6CN loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6CN O1P O O 0 25.804 -10.980 12.995 -6CN P P P 0 25.185 -11.098 14.375 -6CN O3P O OP -1 26.090 -11.804 15.368 -6CN O2P O OP -1 23.782 -11.673 14.345 -6CN "O5'" O O2 0 25.031 -9.586 14.919 -6CN "C5'" C CH2 0 24.143 -8.678 14.220 -6CN "C4'" C CH1 0 24.210 -7.317 14.869 -6CN "C3'" C CH1 0 23.577 -7.210 16.266 -6CN "O3'" O OH1 0 24.307 -6.307 17.088 -6CN "C2'" C CH1 0 22.162 -6.712 15.949 -6CN "O2'" O OH1 0 21.559 -6.004 17.012 -6CN "O4'" O O2 0 23.502 -6.349 14.047 -6CN "C1'" C CH1 0 22.465 -5.749 14.798 -6CN N1 N NR6 0 21.303 -5.447 13.902 -6CN C6 C CR6 0 20.715 -4.169 13.895 -6CN C5 C CR16 0 19.628 -3.894 13.060 -6CN C4 C CR6 0 19.095 -4.904 12.204 -6CN O4 O O 0 18.129 -4.760 11.422 -6CN N3 N NR6 0 19.732 -6.126 12.280 -6CN C2 C CR6 0 20.802 -6.454 13.080 -6CN O2 O O 0 21.271 -7.584 13.048 -6CN C7 C CSP 0 21.196 -3.098 14.732 -6CN N8 N NSP 0 21.615 -2.290 15.434 -6CN "H5'" H H 0 23.216 -9.019 14.258 -6CN "H5'A" H H 0 24.413 -8.608 13.271 -6CN "H4'" H H 0 25.153 -7.051 14.921 -6CN "H3'" H H 0 23.534 -8.105 16.692 -6CN "HO3'" H H 0 23.915 -6.245 17.839 -6CN "H2'" H H 0 21.595 -7.449 15.655 -6CN "HO2'" H H 0 20.782 -5.753 16.779 -6CN "H1'" H H 0 22.811 -4.913 15.178 -6CN H5 H H 0 19.243 -3.032 13.062 -6CN HN3 H H 0 19.424 -6.779 11.758 +6CN O1P O1P O O 0 1.241 -4.225 2.443 +6CN P P P P 0 2.154 -3.035 2.185 +6CN O3P O3P O OP -1 2.253 -2.113 3.390 +6CN O2P O2P O OP -1 3.521 -3.446 1.656 +6CN "O5'" "O5'" O O2 0 1.449 -2.153 1.021 +6CN "C5'" "C5'" C CH2 0 1.183 -2.695 -0.293 +6CN "C4'" "C4'" C CH1 0 0.663 -1.611 -1.212 +6CN "C3'" "C3'" C CH1 0 1.642 -0.472 -1.553 +6CN "O3'" "O3'" O OH1 0 1.794 -0.380 -2.967 +6CN "C2'" "C2'" C CH1 0 1.000 0.779 -0.924 +6CN "O2'" "O2'" O OH1 0 1.210 1.958 -1.682 +6CN "O4'" "O4'" O O2 0 -0.497 -0.977 -0.624 +6CN "C1'" "C1'" C CH1 0 -0.488 0.408 -0.904 +6CN N1 N1 N NH0 0 -1.336 1.133 0.090 +6CN C6 C6 C CR6 0 -2.207 2.150 -0.325 +6CN C5 C5 C CR16 0 -3.000 2.837 0.587 +6CN C4 C4 C CR6 0 -2.941 2.528 1.969 +6CN O4 O4 O O 0 -3.607 3.082 2.868 +6CN N3 N3 N NH1 0 -2.059 1.523 2.293 +6CN C2 C2 C CR6 0 -1.253 0.810 1.440 +6CN O2 O2 O O 0 -0.515 -0.058 1.880 +6CN C7 C7 C CSP 0 -2.288 2.489 -1.722 +6CN N8 N8 N NSP 0 -2.352 2.758 -2.831 +6CN "H5'" "H5'" H H 0 0.509 -3.418 -0.225 +6CN "H5'A" "H5'A" H H 0 2.015 -3.082 -0.671 +6CN "H4'" "H4'" H H 0 0.382 -2.046 -2.057 +6CN "H3'" "H3'" H H 0 2.531 -0.619 -1.136 +6CN "HO3'" "HO3'" H H 0 2.413 0.155 -3.165 +6CN "H2'" "H2'" H H 0 1.328 0.902 -0.005 +6CN "HO2'" "HO2'" H H 0 0.981 2.643 -1.249 +6CN "H1'" "H1'" H H 0 -0.853 0.545 -1.817 +6CN H5 H5 H H 0 -3.585 3.520 0.282 +6CN HN3 HN3 H H 0 -1.997 1.306 3.136 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6CN O1P O(PO3) +6CN P P(OC)(O)3 +6CN O3P O(PO3) +6CN O2P O(PO3) +6CN "O5'" 'O(CC[5]HH)(PO3)' +6CN "C5'" 'C(C[5]C[5]O[5]H)(OP)(H)2' +6CN "C4'" 'C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>}' +6CN "C3'" 'C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>}' +6CN "O3'" 'O(C[5]C[5]2H)(H)' +6CN "C2'" 'C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>}' +6CN "O2'" 'O(C[5]C[5]2H)(H)' +6CN "O4'" 'O[5](C[5]N[6a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>}' +6CN "C1'" 'C[5](N[6a]C[6a]2)(C[5]C[5]HO)(O[5]C[5])(H){1|C<2>,1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|H<1>}' +6CN N1 'N[6a](C[5]C[5]O[5]H)(C[6a]C[6a]C)(C[6a]N[6a]O){1|C<3>,1|O<2>,2|C<4>,3|H<1>}' +6CN C6 'C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]H)(CN){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|O<1>}' +6CN C5 'C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>}' +6CN C4 'C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<2>,1|N<3>,1|O<1>}' +6CN O4 'O(C[6a]C[6a]N[6a])' +6CN N3 'N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>}' +6CN C2 'C[6a](N[6a]C[6a]C[5])(N[6a]C[6a]H)(O){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}' +6CN O2 'O(C[6a]N[6a]2)' +6CN C7 'C(C[6a]C[6a]N[6a])(N)' +6CN N8 'N(CC[6a])' +6CN "H5'" 'H(CC[5]HO)' +6CN "H5'A" 'H(CC[5]HO)' +6CN "H4'" 'H(C[5]C[5]O[5]C)' +6CN "H3'" 'H(C[5]C[5]2O)' +6CN "HO3'" 'H(OC[5])' +6CN "H2'" 'H(C[5]C[5]2O)' +6CN "HO2'" 'H(OC[5])' +6CN "H1'" 'H(C[5]N[6a]C[5]O[5])' +6CN H5 'H(C[6a]C[6a]2)' +6CN HN3 'H(N[6a]C[6a]2)' loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6CN O1P P DOUBLE n 1.517 0.0192 1.517 0.0192 -6CN P "O5'" SINGLE n 1.614 0.0178 1.614 0.0178 -6CN P O3P SINGLE n 1.517 0.0192 1.517 0.0192 -6CN P O2P SINGLE n 1.517 0.0192 1.517 0.0192 -6CN "O5'" "C5'" SINGLE n 1.450 0.0166 1.450 0.0166 +6CN O1P P DOUBLE n 1.521 0.0200 1.521 0.0200 +6CN P "O5'" SINGLE n 1.621 0.0100 1.621 0.0100 +6CN P O3P SINGLE n 1.521 0.0200 1.521 0.0200 +6CN P O2P SINGLE n 1.521 0.0200 1.521 0.0200 +6CN "O5'" "C5'" SINGLE n 1.444 0.0118 1.444 0.0118 6CN "C5'" "C4'" SINGLE n 1.509 0.0100 1.509 0.0100 -6CN "C4'" "C3'" SINGLE n 1.535 0.0100 1.535 0.0100 +6CN "C4'" "C3'" SINGLE n 1.532 0.0100 1.532 0.0100 6CN "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 -6CN "C3'" "C2'" SINGLE n 1.533 0.0109 1.533 0.0109 -6CN "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 -6CN "C4'" "O4'" SINGLE n 1.451 0.0111 1.451 0.0111 -6CN "O4'" "C1'" SINGLE n 1.413 0.0100 1.413 0.0100 -6CN "C2'" "C1'" SINGLE n 1.532 0.0100 1.532 0.0100 -6CN "C1'" N1 SINGLE n 1.477 0.0138 1.477 0.0138 -6CN N1 C6 SINGLE y 1.380 0.0142 1.380 0.0142 -6CN C6 C5 DOUBLE y 1.390 0.0144 1.390 0.0144 -6CN C5 C4 SINGLE y 1.427 0.0200 1.427 0.0200 -6CN C4 N3 SINGLE y 1.381 0.0100 1.381 0.0100 -6CN C4 O4 DOUBLE n 1.250 0.0175 1.250 0.0175 -6CN N3 C2 SINGLE y 1.373 0.0100 1.373 0.0100 -6CN N1 C2 SINGLE y 1.380 0.0100 1.380 0.0100 -6CN C2 O2 DOUBLE n 1.222 0.0116 1.222 0.0116 -6CN C6 C7 SINGLE n 1.440 0.0102 1.440 0.0102 -6CN C7 N8 TRIPLE n 1.149 0.0200 1.149 0.0200 -6CN "C5'" "H5'" SINGLE n 1.089 0.0100 0.989 0.0200 -6CN "C5'" "H5'A" SINGLE n 1.089 0.0100 0.989 0.0200 -6CN "C4'" "H4'" SINGLE n 1.089 0.0100 0.981 0.0200 -6CN "C3'" "H3'" SINGLE n 1.089 0.0100 0.992 0.0200 -6CN "O3'" "HO3'" SINGLE n 0.970 0.0120 0.849 0.0200 -6CN "C2'" "H2'" SINGLE n 1.089 0.0100 0.978 0.0200 -6CN "O2'" "HO2'" SINGLE n 0.970 0.0120 0.849 0.0200 -6CN "C1'" "H1'" SINGLE n 1.089 0.0100 0.985 0.0186 -6CN C5 H5 SINGLE n 1.082 0.0130 0.944 0.0100 -6CN N3 HN3 SINGLE n 1.016 0.0100 0.889 0.0200 +6CN "C3'" "C2'" SINGLE n 1.534 0.0111 1.534 0.0111 +6CN "C2'" "O2'" SINGLE n 1.415 0.0100 1.415 0.0100 +6CN "C4'" "O4'" SINGLE n 1.445 0.0100 1.445 0.0100 +6CN "O4'" "C1'" SINGLE n 1.412 0.0100 1.412 0.0100 +6CN "C2'" "C1'" SINGLE n 1.531 0.0100 1.531 0.0100 +6CN "C1'" N1 SINGLE n 1.476 0.0125 1.476 0.0125 +6CN N1 C6 SINGLE y 1.380 0.0162 1.380 0.0162 +6CN C6 C5 DOUBLE y 1.390 0.0136 1.390 0.0136 +6CN C5 C4 SINGLE y 1.428 0.0189 1.428 0.0189 +6CN C4 N3 SINGLE y 1.380 0.0106 1.380 0.0106 +6CN C4 O4 DOUBLE n 1.248 0.0167 1.248 0.0167 +6CN N3 C2 SINGLE y 1.374 0.0100 1.374 0.0100 +6CN N1 C2 SINGLE y 1.381 0.0100 1.381 0.0100 +6CN C2 O2 DOUBLE n 1.221 0.0100 1.221 0.0100 +6CN C6 C7 SINGLE n 1.439 0.0100 1.439 0.0100 +6CN C7 N8 TRIPLE n 1.143 0.0100 1.143 0.0100 +6CN "C5'" "H5'" SINGLE n 1.092 0.0100 0.991 0.0200 +6CN "C5'" "H5'A" SINGLE n 1.092 0.0100 0.991 0.0200 +6CN "C4'" "H4'" SINGLE n 1.092 0.0100 0.990 0.0200 +6CN "C3'" "H3'" SINGLE n 1.092 0.0100 0.991 0.0200 +6CN "O3'" "HO3'" SINGLE n 0.972 0.0180 0.839 0.0200 +6CN "C2'" "H2'" SINGLE n 1.092 0.0100 0.983 0.0200 +6CN "O2'" "HO2'" SINGLE n 0.972 0.0180 0.839 0.0200 +6CN "C1'" "H1'" SINGLE n 1.092 0.0100 0.992 0.0194 +6CN C5 H5 SINGLE n 1.085 0.0150 0.950 0.0100 +6CN N3 HN3 SINGLE n 1.013 0.0120 0.872 0.0200 loop_ _chem_comp_angle.comp_id @@ -105,65 +144,65 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6CN O1P P "O5'" 105.808 2.07 -6CN O1P P O3P 112.864 1.69 -6CN O1P P O2P 112.864 1.69 -6CN "O5'" P O3P 105.808 2.07 -6CN "O5'" P O2P 105.808 2.07 -6CN O3P P O2P 112.864 1.69 -6CN P "O5'" "C5'" 118.783 1.50 -6CN "O5'" "C5'" "C4'" 109.342 1.50 -6CN "O5'" "C5'" "H5'" 109.845 1.50 -6CN "O5'" "C5'" "H5'A" 109.845 1.50 -6CN "C4'" "C5'" "H5'" 109.624 1.50 -6CN "C4'" "C5'" "H5'A" 109.624 1.50 -6CN "H5'" "C5'" "H5'A" 108.472 1.50 -6CN "C5'" "C4'" "C3'" 116.008 1.52 -6CN "C5'" "C4'" "O4'" 109.615 1.50 -6CN "C5'" "C4'" "H4'" 108.268 1.50 -6CN "C3'" "C4'" "O4'" 104.439 1.50 -6CN "C3'" "C4'" "H4'" 109.363 1.86 -6CN "O4'" "C4'" "H4'" 108.698 1.50 -6CN "C4'" "C3'" "O3'" 111.281 2.46 -6CN "C4'" "C3'" "C2'" 102.071 1.50 -6CN "C4'" "C3'" "H3'" 110.452 2.54 -6CN "O3'" "C3'" "C2'" 111.993 3.00 -6CN "O3'" "C3'" "H3'" 110.380 1.67 -6CN "C2'" "C3'" "H3'" 110.108 1.66 -6CN "C3'" "O3'" "HO3'" 108.744 3.00 -6CN "C3'" "C2'" "O2'" 112.861 2.52 -6CN "C3'" "C2'" "C1'" 101.269 1.50 -6CN "C3'" "C2'" "H2'" 110.799 1.82 -6CN "O2'" "C2'" "C1'" 109.476 3.00 -6CN "O2'" "C2'" "H2'" 111.022 1.77 -6CN "C1'" "C2'" "H2'" 110.760 1.63 -6CN "C2'" "O2'" "HO2'" 109.449 1.85 -6CN "C4'" "O4'" "C1'" 109.578 1.50 -6CN "O4'" "C1'" "C2'" 106.825 1.50 -6CN "O4'" "C1'" N1 108.092 1.50 -6CN "O4'" "C1'" "H1'" 109.327 1.50 -6CN "C2'" "C1'" N1 113.620 1.99 -6CN "C2'" "C1'" "H1'" 109.776 1.83 -6CN N1 "C1'" "H1'" 108.901 1.50 -6CN "C1'" N1 C6 120.380 2.49 -6CN "C1'" N1 C2 118.455 1.50 -6CN C6 N1 C2 121.165 2.37 -6CN N1 C6 C5 119.801 3.00 -6CN N1 C6 C7 120.210 3.00 -6CN C5 C6 C7 119.989 1.50 -6CN C6 C5 C4 120.215 1.50 -6CN C6 C5 H5 119.881 1.50 -6CN C4 C5 H5 119.904 1.50 -6CN C5 C4 N3 115.384 1.50 -6CN C5 C4 O4 125.479 1.50 -6CN N3 C4 O4 119.137 1.50 -6CN C4 N3 C2 127.113 1.50 -6CN C4 N3 HN3 117.175 1.73 -6CN C2 N3 HN3 115.711 1.79 -6CN N3 C2 N1 116.322 1.50 -6CN N3 C2 O2 121.595 1.50 -6CN N1 C2 O2 122.083 1.50 -6CN C6 C7 N8 177.968 1.50 +6CN O1P P "O5'" 105.989 3.00 +6CN O1P P O3P 112.951 3.00 +6CN O1P P O2P 112.951 3.00 +6CN "O5'" P O3P 105.989 3.00 +6CN "O5'" P O2P 105.989 3.00 +6CN O3P P O2P 112.951 3.00 +6CN P "O5'" "C5'" 120.200 3.00 +6CN "O5'" "C5'" "C4'" 109.454 1.61 +6CN "O5'" "C5'" "H5'" 109.882 1.50 +6CN "O5'" "C5'" "H5'A" 109.882 1.50 +6CN "C4'" "C5'" "H5'" 109.589 1.50 +6CN "C4'" "C5'" "H5'A" 109.589 1.50 +6CN "H5'" "C5'" "H5'A" 108.471 1.50 +6CN "C5'" "C4'" "C3'" 115.288 1.50 +6CN "C5'" "C4'" "O4'" 110.351 1.93 +6CN "C5'" "C4'" "H4'" 108.351 1.59 +6CN "C3'" "C4'" "O4'" 105.071 1.50 +6CN "C3'" "C4'" "H4'" 109.322 2.54 +6CN "O4'" "C4'" "H4'" 108.778 1.50 +6CN "C4'" "C3'" "O3'" 110.713 3.00 +6CN "C4'" "C3'" "C2'" 102.776 1.50 +6CN "C4'" "C3'" "H3'" 110.577 3.00 +6CN "O3'" "C3'" "C2'" 111.936 3.00 +6CN "O3'" "C3'" "H3'" 110.541 2.08 +6CN "C2'" "C3'" "H3'" 110.235 2.42 +6CN "C3'" "O3'" "HO3'" 109.389 3.00 +6CN "C3'" "C2'" "O2'" 113.012 3.00 +6CN "C3'" "C2'" "C1'" 101.479 1.50 +6CN "C3'" "C2'" "H2'" 110.640 2.20 +6CN "O2'" "C2'" "C1'" 109.825 3.00 +6CN "O2'" "C2'" "H2'" 110.739 1.98 +6CN "C1'" "C2'" "H2'" 110.219 1.50 +6CN "C2'" "O2'" "HO2'" 109.730 3.00 +6CN "C4'" "O4'" "C1'" 109.821 1.50 +6CN "O4'" "C1'" "C2'" 106.541 2.94 +6CN "O4'" "C1'" N1 107.961 1.50 +6CN "O4'" "C1'" "H1'" 109.439 1.50 +6CN "C2'" "C1'" N1 114.009 2.99 +6CN "C2'" "C1'" "H1'" 109.838 3.00 +6CN N1 "C1'" "H1'" 108.885 2.34 +6CN "C1'" N1 C6 120.217 3.00 +6CN "C1'" N1 C2 118.449 1.50 +6CN C6 N1 C2 121.334 3.00 +6CN N1 C6 C5 119.958 3.00 +6CN N1 C6 C7 118.834 1.50 +6CN C5 C6 C7 121.208 1.50 +6CN C6 C5 C4 120.344 1.61 +6CN C6 C5 H5 119.854 1.50 +6CN C4 C5 H5 119.802 1.50 +6CN C5 C4 N3 115.093 1.50 +6CN C5 C4 O4 125.401 1.50 +6CN N3 C4 O4 119.506 1.50 +6CN C4 N3 C2 127.313 1.50 +6CN C4 N3 HN3 117.118 3.00 +6CN C2 N3 HN3 115.568 3.00 +6CN N3 C2 N1 115.957 1.50 +6CN N3 C2 O2 121.546 1.50 +6CN N1 C2 O2 122.497 1.50 +6CN C6 C7 N8 180.000 3.00 loop_ _chem_comp_tor.comp_id @@ -175,24 +214,23 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6CN 'sp3_sp3_28' "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 -6CN 'sp2_sp3_1' C6 N1 "C1'" "O4'" 150.000 10.0 6 -6CN 'const_sp2_sp2_4' C7 C6 N1 "C1'" 0.000 5.0 2 -6CN 'const_24' O2 C2 N1 "C1'" 0.000 10.0 2 -6CN 'const_sp2_sp2_6' C4 C5 C6 C7 180.000 5.0 2 -6CN 'other_tor_1' N8 C7 C6 N1 90.000 10.0 1 -6CN 'const_11' O4 C4 C5 C6 180.000 10.0 2 -6CN 'const_15' O4 C4 N3 C2 180.000 10.0 2 -6CN 'const_19' O2 C2 N3 C4 180.000 10.0 2 -6CN 'sp3_sp3_33' "C5'" "O5'" P O1P 60.000 10.0 3 -6CN 'sp3_sp3_34' "C4'" "C5'" "O5'" P 180.000 10.0 3 -6CN 'sp3_sp3_37' "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 -6CN 'sp3_sp3_53' "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 -6CN 'sp3_sp3_5' "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 -6CN 'sp3_sp3_46' "C4'" "C3'" "O3'" "HO3'" 180.000 10.0 3 -6CN 'sp3_sp3_14' "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 -6CN 'sp3_sp3_49' "C3'" "C2'" "O2'" "HO2'" 180.000 10.0 3 -6CN 'sp3_sp3_20' "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 +6CN 'sp3_sp3_1' "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +6CN 'sp2_sp3_1' C6 N1 "C1'" "O4'" 150.000 20.0 6 +6CN 'const_0' C7 C6 N1 "C1'" 0.000 0.0 1 +6CN 'const_1' O2 C2 N1 "C1'" 0.000 0.0 1 +6CN 'const_2' C4 C5 C6 C7 180.000 0.0 1 +6CN 'const_3' O4 C4 C5 C6 180.000 0.0 1 +6CN 'const_4' O4 C4 N3 C2 180.000 0.0 1 +6CN 'const_5' O2 C2 N3 C4 180.000 0.0 1 +6CN 'sp3_sp3_2' "C5'" "O5'" P O1P 60.000 10.0 3 +6CN 'sp3_sp3_3' "C4'" "C5'" "O5'" P 180.000 10.0 3 +6CN 'sp3_sp3_4' "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +6CN 'sp3_sp3_5' "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 +6CN 'sp3_sp3_6' "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +6CN 'sp3_sp3_7' "C4'" "C3'" "O3'" "HO3'" 180.000 10.0 3 +6CN 'sp3_sp3_8' "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +6CN 'sp3_sp3_9' "C3'" "C2'" "O2'" "HO2'" 180.000 10.0 3 +6CN 'sp3_sp3_10' "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -202,11 +240,11 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -6CN 'chir_1' P "O5'" O3P O2P both -6CN 'chir_2' "C4'" "O4'" "C3'" "C5'" negative -6CN 'chir_3' "C3'" "O3'" "C4'" "C2'" positive -6CN 'chir_4' "C2'" "O2'" "C1'" "C3'" negative -6CN 'chir_5' "C1'" "O4'" N1 "C2'" negative +6CN 'chir_1' "C4'" "O4'" "C3'" "C5'" negative +6CN 'chir_2' "C3'" "O3'" "C4'" "C2'" positive +6CN 'chir_3' "C2'" "O2'" "C1'" "C3'" negative +6CN 'chir_4' "C1'" "O4'" N1 "C2'" negative +6CN 'chir_5' P "O5'" O3P O2P both loop_ _chem_comp_plane_atom.comp_id @@ -226,6 +264,23 @@ _chem_comp_plane_atom.dist_esd 6CN plan-1 O2 0.020 6CN plan-1 O4 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6CN ring-1 "C4'" NO +6CN ring-1 "C3'" NO +6CN ring-1 "C2'" NO +6CN ring-1 "O4'" NO +6CN ring-1 "C1'" NO +6CN ring-2 N1 YES +6CN ring-2 C6 YES +6CN ring-2 C5 YES +6CN ring-2 C4 YES +6CN ring-2 N3 YES +6CN ring-2 C2 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type @@ -241,20 +296,20 @@ _pdbx_chem_comp_descriptor.descriptor 6CN InChIKey InChI 1.03 GCVKNFUDFHDSJQ-ZOQUXTDFSA-N loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6CN acedrg 243 'dictionary generator' -6CN 'acedrg_database' 11 'data source' -6CN rdkit 2017.03.2 'Chemoinformatics tool' -6CN refmac5 5.8.0238 'optimization tool' +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6CN acedrg 326 'dictionary generator' +6CN 'acedrg_database' 12 'data source' +6CN rdkit 2023.03.3 'Chemoinformatics tool' +6CN servalcat 0.4.120 'optimization tool' loop_ _chem_comp_alias.comp_id _chem_comp_alias.group _chem_comp_alias.atom_id _chem_comp_alias.atom_id_standard -6CN DNA/RNA O3P OP3 6CN DNA/RNA O1P OP1 +6CN DNA/RNA O3P OP3 6CN DNA/RNA O2P OP2 diff --git a/6/6CY.cif b/6/6CY.cif index 65f28d05f..fe3f12758 100644 --- a/6/6CY.cif +++ b/6/6CY.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,155 +7,223 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6CY 6CY 5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile NON-POLYMER 61 37 . -# +6CY 6CY "5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile" NON-POLYMER 61 37 . + data_comp_6CY -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6CY C2 C CH2 0 0.929 -33.545 -19.923 -6CY C41 C CR6 0 9.463 -29.595 -24.002 -6CY C42 C CR16 0 10.598 -29.449 -24.798 -6CY C45 C CR6 0 12.044 -29.579 -23.005 -6CY C46 C CR6 0 10.959 -29.739 -22.116 -6CY C47 C CR16 0 9.665 -29.745 -22.630 -6CY C49 C CSP 0 11.175 -29.892 -20.700 -6CY C52 C CH3 0 14.248 -28.634 -22.982 -6CY C56 C C 0 -1.249 -33.694 -21.110 -6CY C58 C CH3 0 -2.012 -33.756 -22.404 -6CY C12 C CH2 0 0.954 -33.926 -22.313 -6CY C15 C C 0 4.072 -34.768 -20.880 -6CY C17 C CR6 0 4.838 -34.489 -22.144 -6CY C18 C CR16 0 4.604 -33.318 -22.865 -6CY C20 C CR6 0 5.306 -33.036 -24.038 -6CY C21 C CR16 0 6.263 -33.953 -24.478 -6CY C23 C CR16 0 6.508 -35.117 -23.763 -6CY C25 C CR16 0 5.801 -35.383 -22.601 -6CY C27 C CR6 0 5.034 -31.787 -24.797 -6CY C29 C CR16 0 3.493 -30.630 -26.051 -6CY N1 N NR6 0 0.107 -33.733 -21.127 -6CY C5 C CH2 0 1.876 -34.714 -19.728 -6CY N8 N NR6 0 2.723 -34.878 -20.915 -6CY C9 C CH2 0 1.898 -35.096 -22.108 -6CY O16 O O 0 4.707 -34.816 -19.829 -6CY N28 N NRD6 0 3.822 -31.720 -25.353 -6CY N31 N NRD6 0 4.242 -29.573 -26.266 -6CY C32 C CR66 0 5.507 -29.600 -25.705 -6CY C33 C CR66 0 5.964 -30.709 -24.942 -6CY C34 C CR16 0 7.244 -30.685 -24.401 -6CY C36 C CR6 0 8.093 -29.601 -24.583 -6CY C37 C CR16 0 7.615 -28.500 -25.355 -6CY C39 C CR16 0 6.365 -28.495 -25.898 -6CY N44 N NRD6 0 11.866 -29.443 -24.319 -6CY N50 N NSP 0 11.351 -30.050 -19.575 -6CY O51 O O2 0 13.290 -29.583 -22.484 -6CY O57 O O 0 -1.870 -33.621 -20.054 -6CY H1 H H 0 1.449 -32.721 -20.016 -6CY H2 H H 0 0.364 -33.454 -19.132 -6CY H3 H H 0 10.482 -29.348 -25.728 -6CY H4 H H 0 8.929 -29.849 -22.051 -6CY H5 H H 0 13.836 -27.756 -23.046 -6CY H6 H H 0 14.554 -28.914 -23.860 -6CY H7 H H 0 15.005 -28.592 -22.375 -6CY H8 H H 0 -1.709 -33.051 -22.995 -6CY H9 H H 0 -2.957 -33.641 -22.230 -6CY H10 H H 0 -1.868 -34.614 -22.827 -6CY H11 H H 0 1.475 -33.114 -22.471 -6CY H12 H H 0 0.408 -34.091 -23.103 -6CY H13 H H 0 3.960 -32.716 -22.562 -6CY H14 H H 0 6.747 -33.779 -25.267 -6CY H15 H H 0 7.158 -35.730 -24.070 -6CY H16 H H 0 5.972 -36.175 -22.121 -6CY H17 H H 0 2.636 -30.615 -26.428 -6CY H18 H H 0 1.358 -35.531 -19.584 -6CY H19 H H 0 2.424 -34.558 -18.934 -6CY H20 H H 0 2.457 -35.208 -22.900 -6CY H21 H H 0 1.375 -35.915 -21.992 -6CY H22 H H 0 7.549 -31.421 -23.894 -6CY H23 H H 0 8.177 -27.751 -25.495 -6CY H24 H H 0 6.073 -27.763 -26.398 +6CY C2 C1 C CH2 0 0.912 -33.704 -19.979 +6CY C41 C2 C CR6 0 9.483 -29.350 -23.942 +6CY C42 C3 C CR16 0 10.482 -28.541 -24.496 +6CY C45 C4 C CR6 0 12.033 -28.976 -22.846 +6CY C46 C5 C CR6 0 11.100 -29.784 -22.176 +6CY C47 C6 C CR16 0 9.828 -29.946 -22.727 +6CY C49 C7 C CSP 0 11.449 -30.429 -20.943 +6CY C52 C8 C CH3 0 14.281 -28.083 -22.867 +6CY C56 C9 C C 0 -1.312 -33.525 -21.031 +6CY C58 C10 C CH3 0 -2.190 -33.215 -22.224 +6CY C12 C11 C CH2 0 0.821 -33.875 -22.412 +6CY C15 C12 C C 0 3.885 -35.268 -21.069 +6CY C17 C13 C CR6 0 4.833 -34.704 -22.110 +6CY C18 C14 C CR16 0 4.576 -33.618 -22.951 +6CY C20 C15 C CR6 0 5.492 -33.180 -23.911 +6CY C21 C16 C CR16 0 6.716 -33.838 -23.983 +6CY C23 C17 C CR16 0 6.982 -34.929 -23.184 +6CY C25 C18 C CR16 0 6.053 -35.359 -22.258 +6CY C27 C19 C CR6 0 5.182 -31.983 -24.751 +6CY C29 C20 C CR16 0 3.571 -30.962 -26.057 +6CY N1 N1 N NH0 0 0.033 -33.708 -21.169 +6CY C5 C21 C CH2 0 1.744 -34.974 -19.916 +6CY N8 N2 N NH0 0 2.532 -35.141 -21.151 +6CY C9 C22 C CH2 0 1.682 -35.133 -22.356 +6CY O16 O1 O O 0 4.408 -35.835 -20.104 +6CY N28 N3 N N20 0 3.968 -31.986 -25.280 +6CY N31 N4 N N20 0 4.251 -29.872 -26.313 +6CY C32 C23 C CR66 0 5.503 -29.795 -25.726 +6CY C33 C24 C CR66 0 6.029 -30.830 -24.912 +6CY C34 C25 C CR16 0 7.321 -30.653 -24.357 +6CY C36 C26 C CR6 0 8.074 -29.498 -24.545 +6CY C37 C27 C CR16 0 7.509 -28.503 -25.400 +6CY C39 C28 C CR16 0 6.271 -28.637 -25.953 +6CY N44 N5 N N20 0 11.725 -28.371 -23.996 +6CY N50 N6 N NSP 0 11.726 -30.943 -19.961 +6CY O51 O2 O O 0 13.241 -28.867 -22.249 +6CY O57 O3 O O 0 -1.857 -33.636 -19.939 +6CY H1 H1 H H 0 0.386 -33.631 -19.166 +6CY H2 H2 H H 0 1.506 -32.932 -20.016 +6CY H3 H3 H H 0 10.297 -28.109 -25.321 +6CY H4 H4 H H 0 9.198 -30.492 -22.275 +6CY H5 H5 H H 0 14.481 -28.444 -23.746 +6CY H6 H6 H H 0 15.079 -28.114 -22.315 +6CY H7 H7 H H 0 13.984 -27.162 -22.954 +6CY H8 H8 H H 0 -1.744 -32.588 -22.813 +6CY H9 H9 H H 0 -3.022 -32.823 -21.919 +6CY H10 H10 H H 0 -2.381 -34.033 -22.708 +6CY H11 H11 H H 0 0.232 -33.936 -23.180 +6CY H12 H12 H H 0 1.395 -33.097 -22.540 +6CY H13 H13 H H 0 3.759 -33.158 -22.865 +6CY H14 H14 H H 0 7.353 -33.568 -24.622 +6CY H15 H15 H H 0 7.809 -35.381 -23.266 +6CY H16 H16 H H 0 6.258 -36.101 -21.716 +6CY H17 H17 H H 0 2.721 -31.028 -26.442 +6CY H18 H18 H H 0 2.331 -34.926 -19.142 +6CY H19 H19 H H 0 1.155 -35.742 -19.797 +6CY H20 H20 H H 0 2.232 -35.184 -23.153 +6CY H21 H21 H H 0 1.102 -35.917 -22.348 +6CY H22 H22 H H 0 7.672 -31.323 -23.820 +6CY H23 H23 H H 0 7.985 -27.705 -25.559 +6CY H24 H24 H H 0 5.921 -27.943 -26.487 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6CY C2 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +6CY C41 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]H){1|C<2>,2|H<1>,3|C<3>} +6CY C42 C[6a](C[6a]C[6a]2)(N[6a]C[6a])(H){1|H<1>,1|O<2>,3|C<3>} +6CY C45 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(OC){1|C<3>,2|H<1>} +6CY C46 C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CN){2|C<3>} +6CY C47 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){1|H<1>,1|N<2>,1|O<2>,2|C<3>} +6CY C49 C(C[6a]C[6a]2)(N) +6CY C52 C(OC[6a])(H)3 +6CY C56 C(N[6]C[6]2)(CH3)(O) +6CY C58 C(CN[6]O)(H)3 +6CY C12 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +6CY C15 C(C[6a]C[6a]2)(N[6]C[6]2)(O) +6CY C17 C[6a](C[6a]C[6a]H)2(CN[6]O){1|H<1>,2|C<3>} +6CY C18 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|H<1>} +6CY C20 C[6a](C[6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|H<1>,5|C<3>} +6CY C21 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +6CY C23 C[6a](C[6a]C[6a]H)2(H){3|C<3>} +6CY C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +6CY C27 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(N[6a]C[6a]){1|N<2>,4|C<3>,4|H<1>} +6CY C29 C[6a](N[6a]C[6a,6a])(N[6a]C[6a])(H){3|C<3>} +6CY N1 N[6](C[6]C[6]HH)2(CCO){1|N<3>,4|H<1>} +6CY C5 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +6CY N8 N[6](C[6]C[6]HH)2(CC[6a]O){1|N<3>,4|H<1>} +6CY C9 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +6CY O16 O(CC[6a]N[6]) +6CY N28 N[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]H){4|C<3>} +6CY N31 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]H){1|H<1>,3|C<3>} +6CY C32 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,3|H<1>} +6CY C33 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]N[6a])(C[6a]C[6a]H){1|H<1>,5|C<3>} +6CY C34 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(H){1|H<1>,2|N<2>,4|C<3>} +6CY C36 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,3|C<3>,3|H<1>} +6CY C37 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(H){1|H<1>,1|N<2>,3|C<3>} +6CY C39 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){4|C<3>} +6CY N44 N[6a](C[6a]C[6a]H)(C[6a]C[6a]O){1|C<2>,2|C<3>} +6CY N50 N(CC[6a]) +6CY O51 O(C[6a]C[6a]N[6a])(CH3) +6CY O57 O(CN[6]C) +6CY H1 H(C[6]C[6]N[6]H) +6CY H2 H(C[6]C[6]N[6]H) +6CY H3 H(C[6a]C[6a]N[6a]) +6CY H4 H(C[6a]C[6a]2) +6CY H5 H(CHHO) +6CY H6 H(CHHO) +6CY H7 H(CHHO) +6CY H8 H(CCHH) +6CY H9 H(CCHH) +6CY H10 H(CCHH) +6CY H11 H(C[6]C[6]N[6]H) +6CY H12 H(C[6]C[6]N[6]H) +6CY H13 H(C[6a]C[6a]2) +6CY H14 H(C[6a]C[6a]2) +6CY H15 H(C[6a]C[6a]2) +6CY H16 H(C[6a]C[6a]2) +6CY H17 H(C[6a]N[6a]2) +6CY H18 H(C[6]C[6]N[6]H) +6CY H19 H(C[6]C[6]N[6]H) +6CY H20 H(C[6]C[6]N[6]H) +6CY H21 H(C[6]C[6]N[6]H) +6CY H22 H(C[6a]C[6a,6a]C[6a]) +6CY H23 H(C[6a]C[6a]2) +6CY H24 H(C[6a]C[6a,6a]C[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6CY C29 N31 DOUBLE y 1.307 0.0108 1.307 0.0108 -6CY N31 C32 SINGLE y 1.380 0.0100 1.380 0.0100 -6CY C32 C39 DOUBLE y 1.410 0.0100 1.410 0.0100 -6CY C37 C39 SINGLE y 1.361 0.0100 1.361 0.0100 -6CY C29 N28 SINGLE y 1.331 0.0102 1.331 0.0102 -6CY C32 C33 SINGLE y 1.415 0.0100 1.415 0.0100 -6CY C36 C37 DOUBLE y 1.424 0.0100 1.424 0.0100 -6CY C27 N28 DOUBLE y 1.325 0.0165 1.325 0.0165 -6CY C27 C33 SINGLE y 1.427 0.0100 1.427 0.0100 -6CY C33 C34 DOUBLE y 1.369 0.0178 1.369 0.0178 -6CY C42 N44 DOUBLE y 1.349 0.0100 1.349 0.0100 -6CY C41 C42 SINGLE y 1.389 0.0100 1.389 0.0100 -6CY C34 C36 SINGLE y 1.374 0.0188 1.374 0.0188 -6CY C41 C36 SINGLE n 1.489 0.0100 1.489 0.0100 -6CY C20 C27 SINGLE n 1.486 0.0100 1.486 0.0100 -6CY C45 N44 SINGLE y 1.325 0.0125 1.325 0.0125 -6CY C20 C21 SINGLE y 1.393 0.0105 1.393 0.0105 -6CY C21 C23 DOUBLE y 1.384 0.0100 1.384 0.0100 -6CY C41 C47 DOUBLE y 1.391 0.0108 1.391 0.0108 -6CY C18 C20 DOUBLE y 1.392 0.0117 1.392 0.0117 -6CY C23 C25 SINGLE y 1.382 0.0100 1.382 0.0100 -6CY C45 O51 SINGLE n 1.347 0.0100 1.347 0.0100 -6CY C45 C46 DOUBLE y 1.408 0.0100 1.408 0.0100 -6CY C46 C47 SINGLE y 1.390 0.0116 1.390 0.0116 -6CY C17 C18 SINGLE y 1.392 0.0100 1.392 0.0100 -6CY C17 C25 DOUBLE y 1.388 0.0100 1.388 0.0100 -6CY C52 O51 SINGLE n 1.435 0.0110 1.435 0.0110 -6CY C46 C49 SINGLE n 1.440 0.0102 1.440 0.0102 -6CY C12 C9 SINGLE n 1.515 0.0105 1.515 0.0105 -6CY N8 C9 SINGLE n 1.462 0.0100 1.462 0.0100 -6CY C15 C17 SINGLE n 1.502 0.0100 1.502 0.0100 -6CY C12 N1 SINGLE n 1.462 0.0100 1.462 0.0100 -6CY C56 C58 SINGLE n 1.499 0.0131 1.499 0.0131 -6CY C15 N8 SINGLE n 1.344 0.0100 1.344 0.0100 -6CY C5 N8 SINGLE n 1.462 0.0100 1.462 0.0100 -6CY C15 O16 DOUBLE n 1.228 0.0115 1.228 0.0115 -6CY C49 N50 TRIPLE n 1.149 0.0200 1.149 0.0200 -6CY C56 N1 SINGLE n 1.346 0.0100 1.346 0.0100 -6CY C2 N1 SINGLE n 1.462 0.0100 1.462 0.0100 -6CY C56 O57 DOUBLE n 1.226 0.0100 1.226 0.0100 -6CY C2 C5 SINGLE n 1.515 0.0105 1.515 0.0105 -6CY C2 H1 SINGLE n 1.089 0.0100 0.978 0.0161 -6CY C2 H2 SINGLE n 1.089 0.0100 0.978 0.0161 -6CY C42 H3 SINGLE n 1.082 0.0130 0.943 0.0180 -6CY C47 H4 SINGLE n 1.082 0.0130 0.942 0.0131 -6CY C52 H5 SINGLE n 1.089 0.0100 0.971 0.0157 -6CY C52 H6 SINGLE n 1.089 0.0100 0.971 0.0157 -6CY C52 H7 SINGLE n 1.089 0.0100 0.971 0.0157 -6CY C58 H8 SINGLE n 1.089 0.0100 0.968 0.0151 -6CY C58 H9 SINGLE n 1.089 0.0100 0.968 0.0151 -6CY C58 H10 SINGLE n 1.089 0.0100 0.968 0.0151 -6CY C12 H11 SINGLE n 1.089 0.0100 0.978 0.0161 -6CY C12 H12 SINGLE n 1.089 0.0100 0.978 0.0161 -6CY C18 H13 SINGLE n 1.082 0.0130 0.932 0.0100 -6CY C21 H14 SINGLE n 1.082 0.0130 0.942 0.0186 -6CY C23 H15 SINGLE n 1.082 0.0130 0.944 0.0134 -6CY C25 H16 SINGLE n 1.082 0.0130 0.941 0.0168 -6CY C29 H17 SINGLE n 1.082 0.0130 0.937 0.0100 -6CY C5 H18 SINGLE n 1.089 0.0100 0.978 0.0161 -6CY C5 H19 SINGLE n 1.089 0.0100 0.978 0.0161 -6CY C9 H20 SINGLE n 1.089 0.0100 0.978 0.0161 -6CY C9 H21 SINGLE n 1.089 0.0100 0.978 0.0161 -6CY C34 H22 SINGLE n 1.082 0.0130 0.945 0.0164 -6CY C37 H23 SINGLE n 1.082 0.0130 0.947 0.0200 -6CY C39 H24 SINGLE n 1.082 0.0130 0.934 0.0200 +6CY C29 N31 DOUBLE y 1.312 0.0100 1.312 0.0100 +6CY N31 C32 SINGLE y 1.385 0.0111 1.385 0.0111 +6CY C32 C39 DOUBLE y 1.410 0.0100 1.410 0.0100 +6CY C37 C39 SINGLE y 1.364 0.0116 1.364 0.0116 +6CY C29 N28 SINGLE y 1.347 0.0100 1.347 0.0100 +6CY C32 C33 SINGLE y 1.416 0.0100 1.416 0.0100 +6CY C36 C37 DOUBLE y 1.424 0.0100 1.424 0.0100 +6CY C27 N28 DOUBLE y 1.322 0.0100 1.322 0.0100 +6CY C27 C33 SINGLE y 1.430 0.0100 1.430 0.0100 +6CY C33 C34 DOUBLE y 1.412 0.0120 1.412 0.0120 +6CY C42 N44 DOUBLE y 1.348 0.0100 1.348 0.0100 +6CY C41 C42 SINGLE y 1.391 0.0124 1.391 0.0124 +6CY C34 C36 SINGLE y 1.377 0.0164 1.377 0.0164 +6CY C41 C36 SINGLE n 1.492 0.0192 1.492 0.0192 +6CY C20 C27 SINGLE n 1.486 0.0100 1.486 0.0100 +6CY C45 N44 SINGLE y 1.329 0.0149 1.329 0.0149 +6CY C20 C21 SINGLE y 1.390 0.0100 1.390 0.0100 +6CY C21 C23 DOUBLE y 1.381 0.0100 1.381 0.0100 +6CY C41 C47 DOUBLE y 1.392 0.0100 1.392 0.0100 +6CY C18 C20 DOUBLE y 1.393 0.0100 1.393 0.0100 +6CY C23 C25 SINGLE y 1.382 0.0100 1.382 0.0100 +6CY C45 O51 SINGLE n 1.347 0.0100 1.347 0.0100 +6CY C45 C46 DOUBLE y 1.407 0.0100 1.407 0.0100 +6CY C46 C47 SINGLE y 1.399 0.0100 1.399 0.0100 +6CY C17 C18 SINGLE y 1.392 0.0100 1.392 0.0100 +6CY C17 C25 DOUBLE y 1.388 0.0100 1.388 0.0100 +6CY C52 O51 SINGLE n 1.436 0.0136 1.436 0.0136 +6CY C46 C49 SINGLE n 1.434 0.0100 1.434 0.0100 +6CY C12 C9 SINGLE n 1.513 0.0152 1.513 0.0152 +6CY N8 C9 SINGLE n 1.462 0.0100 1.462 0.0100 +6CY C15 C17 SINGLE n 1.501 0.0103 1.501 0.0103 +6CY C12 N1 SINGLE n 1.465 0.0103 1.465 0.0103 +6CY C56 C58 SINGLE n 1.508 0.0100 1.508 0.0100 +6CY C15 N8 SINGLE n 1.344 0.0100 1.344 0.0100 +6CY C5 N8 SINGLE n 1.462 0.0100 1.462 0.0100 +6CY C15 O16 DOUBLE n 1.231 0.0100 1.231 0.0100 +6CY C49 N50 TRIPLE n 1.143 0.0104 1.143 0.0104 +6CY C56 N1 SINGLE n 1.345 0.0100 1.345 0.0100 +6CY C2 N1 SINGLE n 1.465 0.0103 1.465 0.0103 +6CY C56 O57 DOUBLE n 1.223 0.0100 1.223 0.0100 +6CY C2 C5 SINGLE n 1.513 0.0152 1.513 0.0152 +6CY C2 H1 SINGLE n 1.092 0.0100 0.973 0.0175 +6CY C2 H2 SINGLE n 1.092 0.0100 0.973 0.0175 +6CY C42 H3 SINGLE n 1.085 0.0150 0.950 0.0100 +6CY C47 H4 SINGLE n 1.085 0.0150 0.950 0.0200 +6CY C52 H5 SINGLE n 1.092 0.0100 0.971 0.0159 +6CY C52 H6 SINGLE n 1.092 0.0100 0.971 0.0159 +6CY C52 H7 SINGLE n 1.092 0.0100 0.971 0.0159 +6CY C58 H8 SINGLE n 1.092 0.0100 0.969 0.0158 +6CY C58 H9 SINGLE n 1.092 0.0100 0.969 0.0158 +6CY C58 H10 SINGLE n 1.092 0.0100 0.969 0.0158 +6CY C12 H11 SINGLE n 1.092 0.0100 0.973 0.0175 +6CY C12 H12 SINGLE n 1.092 0.0100 0.973 0.0175 +6CY C18 H13 SINGLE n 1.085 0.0150 0.947 0.0200 +6CY C21 H14 SINGLE n 1.085 0.0150 0.942 0.0178 +6CY C23 H15 SINGLE n 1.085 0.0150 0.946 0.0123 +6CY C25 H16 SINGLE n 1.085 0.0150 0.942 0.0169 +6CY C29 H17 SINGLE n 1.085 0.0150 0.936 0.0123 +6CY C5 H18 SINGLE n 1.092 0.0100 0.973 0.0175 +6CY C5 H19 SINGLE n 1.092 0.0100 0.973 0.0175 +6CY C9 H20 SINGLE n 1.092 0.0100 0.973 0.0175 +6CY C9 H21 SINGLE n 1.092 0.0100 0.973 0.0175 +6CY C34 H22 SINGLE n 1.085 0.0150 0.930 0.0100 +6CY C37 H23 SINGLE n 1.085 0.0150 0.944 0.0173 +6CY C39 H24 SINGLE n 1.085 0.0150 0.943 0.0165 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -164,116 +231,117 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6CY N1 C2 C5 110.526 1.50 -6CY N1 C2 H1 109.471 1.50 -6CY N1 C2 H2 109.471 1.50 -6CY C5 C2 H1 109.532 1.50 -6CY C5 C2 H2 109.532 1.50 -6CY H1 C2 H2 108.187 1.50 -6CY C42 C41 C36 122.114 1.50 -6CY C42 C41 C47 116.776 1.50 -6CY C36 C41 C47 121.110 1.52 -6CY N44 C42 C41 123.180 1.50 -6CY N44 C42 H3 118.043 1.50 -6CY C41 C42 H3 118.777 1.50 -6CY N44 C45 O51 119.640 2.62 -6CY N44 C45 C46 122.982 1.50 -6CY O51 C45 C46 117.378 1.50 -6CY C45 C46 C47 120.031 1.50 -6CY C45 C46 C49 120.019 1.50 -6CY C47 C46 C49 119.950 1.50 -6CY C41 C47 C46 120.104 1.50 -6CY C41 C47 H4 120.061 1.50 -6CY C46 C47 H4 119.840 1.50 -6CY C46 C49 N50 177.968 1.50 -6CY O51 C52 H5 109.390 1.50 -6CY O51 C52 H6 109.390 1.50 -6CY O51 C52 H7 109.390 1.50 -6CY H5 C52 H6 109.509 1.50 -6CY H5 C52 H7 109.509 1.50 -6CY H6 C52 H7 109.509 1.50 -6CY C58 C56 N1 118.222 1.50 -6CY C58 C56 O57 120.838 1.50 -6CY N1 C56 O57 120.940 1.50 -6CY C56 C58 H8 109.694 1.50 -6CY C56 C58 H9 109.694 1.50 -6CY C56 C58 H10 109.694 1.50 -6CY H8 C58 H9 109.352 1.50 -6CY H8 C58 H10 109.352 1.50 -6CY H9 C58 H10 109.352 1.50 -6CY C9 C12 N1 110.526 1.50 -6CY C9 C12 H11 109.532 1.50 -6CY C9 C12 H12 109.532 1.50 -6CY N1 C12 H11 109.471 1.50 -6CY N1 C12 H12 109.471 1.50 -6CY H11 C12 H12 108.187 1.50 -6CY C17 C15 N8 118.597 1.50 -6CY C17 C15 O16 119.218 1.50 -6CY N8 C15 O16 122.185 1.50 -6CY C18 C17 C25 119.200 1.50 -6CY C18 C17 C15 120.320 1.95 -6CY C25 C17 C15 120.480 1.91 -6CY C20 C18 C17 121.359 1.50 -6CY C20 C18 H13 119.274 1.50 -6CY C17 C18 H13 119.366 1.50 -6CY C27 C20 C21 120.767 1.62 -6CY C27 C20 C18 120.706 1.74 -6CY C21 C20 C18 118.527 1.50 -6CY C20 C21 C23 120.636 1.50 -6CY C20 C21 H14 119.680 1.50 -6CY C23 C21 H14 119.684 1.50 -6CY C21 C23 C25 119.998 1.50 -6CY C21 C23 H15 119.995 1.50 -6CY C25 C23 H15 120.007 1.50 -6CY C23 C25 C17 120.279 1.50 -6CY C23 C25 H16 119.778 1.50 -6CY C17 C25 H16 119.943 1.50 -6CY N28 C27 C33 121.198 1.50 -6CY N28 C27 C20 115.369 1.50 -6CY C33 C27 C20 123.432 1.50 -6CY N31 C29 N28 126.651 1.50 -6CY N31 C29 H17 116.510 1.50 -6CY N28 C29 H17 116.839 1.50 -6CY C12 N1 C56 123.517 2.72 -6CY C12 N1 C2 112.966 1.50 -6CY C56 N1 C2 123.517 2.72 -6CY N8 C5 C2 110.536 1.50 -6CY N8 C5 H18 109.452 1.50 -6CY N8 C5 H19 109.452 1.50 -6CY C2 C5 H18 109.532 1.50 -6CY C2 C5 H19 109.532 1.50 -6CY H18 C5 H19 108.187 1.50 -6CY C9 N8 C15 123.266 2.56 -6CY C9 N8 C5 113.469 1.50 -6CY C15 N8 C5 123.266 2.56 -6CY C12 C9 N8 110.536 1.50 -6CY C12 C9 H20 109.532 1.50 -6CY C12 C9 H21 109.532 1.50 -6CY N8 C9 H20 109.452 1.50 -6CY N8 C9 H21 109.452 1.50 -6CY H20 C9 H21 108.187 1.50 -6CY C29 N28 C27 118.260 1.51 -6CY C29 N31 C32 115.168 1.50 -6CY N31 C32 C39 119.010 1.50 -6CY N31 C32 C33 121.886 1.50 -6CY C39 C32 C33 119.103 1.50 -6CY C32 C33 C27 116.836 1.50 -6CY C32 C33 C34 119.203 1.50 -6CY C27 C33 C34 123.961 1.50 -6CY C33 C34 C36 121.307 1.50 -6CY C33 C34 H22 119.394 1.50 -6CY C36 C34 H22 119.299 1.50 -6CY C37 C36 C34 117.846 1.50 -6CY C37 C36 C41 121.047 1.52 -6CY C34 C36 C41 121.107 1.63 -6CY C39 C37 C36 122.144 1.50 -6CY C39 C37 H23 118.624 1.50 -6CY C36 C37 H23 119.232 1.50 -6CY C32 C39 C37 120.396 1.50 -6CY C32 C39 H24 119.582 1.50 -6CY C37 C39 H24 120.022 1.50 -6CY C42 N44 C45 116.922 1.50 -6CY C45 O51 C52 117.327 1.50 +6CY N1 C2 C5 110.592 1.50 +6CY N1 C2 H1 109.469 1.50 +6CY N1 C2 H2 109.469 1.50 +6CY C5 C2 H1 109.518 1.50 +6CY C5 C2 H2 109.518 1.50 +6CY H1 C2 H2 108.210 1.50 +6CY C42 C41 C36 121.884 3.00 +6CY C42 C41 C47 116.168 1.50 +6CY C36 C41 C47 121.948 2.79 +6CY N44 C42 C41 124.465 1.50 +6CY N44 C42 H3 117.433 1.50 +6CY C41 C42 H3 118.102 1.50 +6CY N44 C45 O51 119.981 3.00 +6CY N44 C45 C46 122.645 1.50 +6CY O51 C45 C46 117.374 1.50 +6CY C45 C46 C47 119.004 1.50 +6CY C45 C46 C49 120.445 1.50 +6CY C47 C46 C49 120.551 1.50 +6CY C41 C47 C46 121.063 1.50 +6CY C41 C47 H4 119.357 1.50 +6CY C46 C47 H4 119.580 1.50 +6CY C46 C49 N50 180.000 3.00 +6CY O51 C52 H5 109.416 1.50 +6CY O51 C52 H6 109.416 1.50 +6CY O51 C52 H7 109.416 1.50 +6CY H5 C52 H6 109.501 1.55 +6CY H5 C52 H7 109.501 1.55 +6CY H6 C52 H7 109.501 1.55 +6CY C58 C56 N1 118.105 1.50 +6CY C58 C56 O57 120.834 1.50 +6CY N1 C56 O57 121.061 1.50 +6CY C56 C58 H8 109.641 1.50 +6CY C56 C58 H9 109.641 1.50 +6CY C56 C58 H10 109.641 1.50 +6CY H8 C58 H9 109.357 1.50 +6CY H8 C58 H10 109.357 1.50 +6CY H9 C58 H10 109.357 1.50 +6CY C9 C12 N1 110.592 1.50 +6CY C9 C12 H11 109.518 1.50 +6CY C9 C12 H12 109.518 1.50 +6CY N1 C12 H11 109.469 1.50 +6CY N1 C12 H12 109.469 1.50 +6CY H11 C12 H12 108.210 1.50 +6CY C17 C15 N8 118.176 1.50 +6CY C17 C15 O16 119.486 2.03 +6CY N8 C15 O16 122.338 1.50 +6CY C18 C17 C25 119.107 1.50 +6CY C18 C17 C15 120.381 3.00 +6CY C25 C17 C15 120.512 3.00 +6CY C20 C18 C17 121.430 1.50 +6CY C20 C18 H13 119.240 1.50 +6CY C17 C18 H13 119.330 1.50 +6CY C27 C20 C21 120.725 2.26 +6CY C27 C20 C18 120.693 2.37 +6CY C21 C20 C18 118.582 1.50 +6CY C20 C21 C23 120.522 1.50 +6CY C20 C21 H14 119.791 1.50 +6CY C23 C21 H14 119.688 1.50 +6CY C21 C23 C25 120.082 1.50 +6CY C21 C23 H15 119.953 1.50 +6CY C25 C23 H15 119.965 1.50 +6CY C23 C25 C17 120.277 1.50 +6CY C23 C25 H16 119.795 1.50 +6CY C17 C25 H16 119.928 1.50 +6CY N28 C27 C33 121.263 1.50 +6CY N28 C27 C20 115.734 1.50 +6CY C33 C27 C20 123.003 1.50 +6CY N31 C29 N28 126.597 1.50 +6CY N31 C29 H17 116.627 1.50 +6CY N28 C29 H17 116.775 1.50 +6CY C12 N1 C56 123.452 3.00 +6CY C12 N1 C2 113.096 1.50 +6CY C56 N1 C2 123.452 3.00 +6CY N8 C5 C2 110.184 1.50 +6CY N8 C5 H18 109.550 1.50 +6CY N8 C5 H19 109.550 1.50 +6CY C2 C5 H18 109.518 1.50 +6CY C2 C5 H19 109.518 1.50 +6CY H18 C5 H19 108.210 1.50 +6CY C9 N8 C15 123.242 3.00 +6CY C9 N8 C5 113.516 1.50 +6CY C15 N8 C5 123.242 3.00 +6CY C12 C9 N8 110.184 1.50 +6CY C12 C9 H20 109.518 1.50 +6CY C12 C9 H21 109.518 1.50 +6CY N8 C9 H20 109.550 1.50 +6CY N8 C9 H21 109.550 1.50 +6CY H20 C9 H21 108.210 1.50 +6CY C29 N28 C27 118.451 2.86 +6CY C29 N31 C32 115.608 1.50 +6CY N31 C32 C39 118.670 1.50 +6CY N31 C32 C33 122.049 1.50 +6CY C39 C32 C33 119.281 1.50 +6CY C32 C33 C27 116.032 1.50 +6CY C32 C33 C34 119.130 1.50 +6CY C27 C33 C34 124.838 1.50 +6CY C33 C34 C36 121.478 1.50 +6CY C33 C34 H22 119.395 1.50 +6CY C36 C34 H22 119.127 1.50 +6CY C37 C36 C34 117.772 1.50 +6CY C37 C36 C41 120.316 2.79 +6CY C34 C36 C41 121.912 1.91 +6CY C39 C37 C36 121.859 1.50 +6CY C39 C37 H23 118.863 1.50 +6CY C36 C37 H23 119.278 1.50 +6CY C32 C39 C37 120.480 1.50 +6CY C32 C39 H24 119.727 1.50 +6CY C37 C39 H24 119.793 1.50 +6CY C42 N44 C45 116.655 1.50 +6CY C45 O51 C52 117.145 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -284,123 +352,167 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6CY sp2_sp3_4 C56 N1 C2 C5 180.000 10.0 6 -6CY sp3_sp3_14 N1 C2 C5 N8 180.000 10.0 3 -6CY sp2_sp3_10 C56 N1 C12 C9 180.000 10.0 6 -6CY sp3_sp3_1 N1 C12 C9 N8 60.000 10.0 3 -6CY sp2_sp2_13 O16 C15 C17 C18 0.000 5.0 2 -6CY sp2_sp2_17 O16 C15 N8 C9 0.000 5.0 2 -6CY const_sp2_sp2_3 C15 C17 C18 C20 180.000 5.0 2 -6CY const_79 C15 C17 C25 C23 180.000 10.0 2 -6CY const_sp2_sp2_6 C17 C18 C20 C27 180.000 5.0 2 -6CY const_11 C27 C20 C21 C23 180.000 10.0 2 -6CY sp2_sp2_6 C21 C20 C27 N28 0.000 5.0 2 -6CY const_13 C20 C21 C23 C25 0.000 10.0 2 -6CY const_17 C21 C23 C25 C17 0.000 10.0 2 -6CY const_21 C33 C27 N28 C29 0.000 10.0 2 -6CY const_69 N28 C27 C33 C32 0.000 10.0 2 -6CY const_23 N31 C29 N28 C27 0.000 10.0 2 -6CY const_25 N28 C29 N31 C32 0.000 10.0 2 -6CY const_55 C36 C41 C42 N44 180.000 10.0 2 -6CY sp2_sp2_1 C37 C36 C41 C42 180.000 5.0 2 -6CY const_73 C42 C41 C47 C46 0.000 10.0 2 -6CY sp2_sp3_22 C15 N8 C5 C2 180.000 10.0 6 -6CY sp2_sp3_16 C15 N8 C9 C12 180.000 10.0 6 -6CY const_28 C39 C32 N31 C29 180.000 10.0 2 -6CY const_29 N31 C32 C33 C27 0.000 10.0 2 -6CY const_35 N31 C32 C39 C37 180.000 10.0 2 -6CY const_49 C32 C33 C34 C36 0.000 10.0 2 -6CY const_45 C33 C34 C36 C37 0.000 10.0 2 -6CY const_57 C41 C42 N44 C45 0.000 10.0 2 -6CY const_41 C34 C36 C37 C39 0.000 10.0 2 -6CY const_37 C36 C37 C39 C32 0.000 10.0 2 -6CY const_60 O51 C45 N44 C42 180.000 10.0 2 -6CY sp2_sp2_9 N44 C45 O51 C52 180.000 5.0 2 -6CY const_64 O51 C45 C46 C49 0.000 10.0 2 -6CY const_67 C49 C46 C47 C41 180.000 10.0 2 -6CY other_tor_1 N50 C49 C46 C45 90.000 10.0 1 -6CY sp3_sp3_11 H5 C52 O51 C45 -60.000 10.0 3 -6CY sp2_sp2_19 C58 C56 N1 C12 180.000 5.0 2 -6CY sp2_sp3_28 O57 C56 C58 H8 180.000 10.0 6 +6CY sp2_sp3_1 C56 N1 C2 C5 180.000 20.0 6 +6CY sp3_sp3_1 N1 C2 C5 N8 180.000 10.0 3 +6CY sp2_sp3_2 C56 N1 C12 C9 180.000 20.0 6 +6CY sp3_sp3_2 N1 C12 C9 N8 60.000 10.0 3 +6CY sp2_sp2_1 O16 C15 C17 C18 0.000 5.0 2 +6CY sp2_sp2_2 O16 C15 N8 C9 0.000 5.0 2 +6CY const_0 C15 C17 C18 C20 180.000 0.0 1 +6CY const_1 C15 C17 C25 C23 180.000 0.0 1 +6CY const_2 C17 C18 C20 C27 180.000 0.0 1 +6CY const_3 C27 C20 C21 C23 180.000 0.0 1 +6CY sp2_sp2_3 C21 C20 C27 N28 0.000 5.0 2 +6CY const_4 C20 C21 C23 C25 0.000 0.0 1 +6CY const_5 C21 C23 C25 C17 0.000 0.0 1 +6CY const_6 C33 C27 N28 C29 0.000 0.0 1 +6CY const_7 N28 C27 C33 C32 0.000 0.0 1 +6CY const_8 N31 C29 N28 C27 0.000 0.0 1 +6CY const_9 N28 C29 N31 C32 0.000 0.0 1 +6CY const_10 C36 C41 C42 N44 180.000 0.0 1 +6CY sp2_sp2_4 C37 C36 C41 C42 180.000 5.0 2 +6CY const_11 C42 C41 C47 C46 0.000 0.0 1 +6CY sp2_sp3_3 C15 N8 C5 C2 180.000 20.0 6 +6CY sp2_sp3_4 C15 N8 C9 C12 180.000 20.0 6 +6CY const_12 C39 C32 N31 C29 180.000 0.0 1 +6CY const_13 N31 C32 C33 C27 0.000 0.0 1 +6CY const_14 N31 C32 C39 C37 180.000 0.0 1 +6CY const_15 C32 C33 C34 C36 0.000 0.0 1 +6CY const_16 C33 C34 C36 C37 0.000 0.0 1 +6CY const_17 C41 C42 N44 C45 0.000 0.0 1 +6CY const_18 C34 C36 C37 C39 0.000 0.0 1 +6CY const_19 C36 C37 C39 C32 0.000 0.0 1 +6CY const_20 O51 C45 N44 C42 180.000 0.0 1 +6CY sp2_sp2_5 N44 C45 O51 C52 180.000 5.0 2 +6CY const_21 O51 C45 C46 C49 0.000 0.0 1 +6CY const_22 C49 C46 C47 C41 180.000 0.0 1 +6CY sp2_sp3_5 H5 C52 O51 C45 -60.000 20.0 3 +6CY sp2_sp2_6 C58 C56 N1 C12 180.000 5.0 2 +6CY sp2_sp3_6 O57 C56 C58 H8 180.000 20.0 6 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -6CY plan-1 C20 0.020 -6CY plan-1 C27 0.020 -6CY plan-1 C29 0.020 -6CY plan-1 C32 0.020 -6CY plan-1 C33 0.020 -6CY plan-1 C34 0.020 -6CY plan-1 C36 0.020 -6CY plan-1 C37 0.020 -6CY plan-1 C39 0.020 -6CY plan-1 C41 0.020 -6CY plan-1 H17 0.020 -6CY plan-1 H22 0.020 -6CY plan-1 H23 0.020 -6CY plan-1 H24 0.020 -6CY plan-1 N28 0.020 -6CY plan-1 N31 0.020 -6CY plan-2 C15 0.020 -6CY plan-2 C17 0.020 -6CY plan-2 C18 0.020 -6CY plan-2 C20 0.020 -6CY plan-2 C21 0.020 -6CY plan-2 C23 0.020 -6CY plan-2 C25 0.020 -6CY plan-2 C27 0.020 -6CY plan-2 H13 0.020 -6CY plan-2 H14 0.020 -6CY plan-2 H15 0.020 -6CY plan-2 H16 0.020 -6CY plan-3 C36 0.020 -6CY plan-3 C41 0.020 -6CY plan-3 C42 0.020 -6CY plan-3 C45 0.020 -6CY plan-3 C46 0.020 -6CY plan-3 C47 0.020 -6CY plan-3 C49 0.020 -6CY plan-3 H3 0.020 -6CY plan-3 H4 0.020 -6CY plan-3 N44 0.020 -6CY plan-3 O51 0.020 -6CY plan-4 C56 0.020 -6CY plan-4 C58 0.020 -6CY plan-4 N1 0.020 -6CY plan-4 O57 0.020 -6CY plan-5 C15 0.020 -6CY plan-5 C17 0.020 -6CY plan-5 N8 0.020 -6CY plan-5 O16 0.020 -6CY plan-6 C12 0.020 -6CY plan-6 C2 0.020 -6CY plan-6 C56 0.020 -6CY plan-6 N1 0.020 -6CY plan-7 C15 0.020 -6CY plan-7 C5 0.020 -6CY plan-7 C9 0.020 -6CY plan-7 N8 0.020 +6CY plan-1 C15 0.020 +6CY plan-1 C17 0.020 +6CY plan-1 C18 0.020 +6CY plan-1 C20 0.020 +6CY plan-1 C21 0.020 +6CY plan-1 C23 0.020 +6CY plan-1 C25 0.020 +6CY plan-1 C27 0.020 +6CY plan-1 H13 0.020 +6CY plan-1 H14 0.020 +6CY plan-1 H15 0.020 +6CY plan-1 H16 0.020 +6CY plan-2 C20 0.020 +6CY plan-2 C27 0.020 +6CY plan-2 C29 0.020 +6CY plan-2 C32 0.020 +6CY plan-2 C33 0.020 +6CY plan-2 C34 0.020 +6CY plan-2 C39 0.020 +6CY plan-2 H17 0.020 +6CY plan-2 N28 0.020 +6CY plan-2 N31 0.020 +6CY plan-3 C36 0.020 +6CY plan-3 C41 0.020 +6CY plan-3 C42 0.020 +6CY plan-3 C45 0.020 +6CY plan-3 C46 0.020 +6CY plan-3 C47 0.020 +6CY plan-3 C49 0.020 +6CY plan-3 H3 0.020 +6CY plan-3 H4 0.020 +6CY plan-3 N44 0.020 +6CY plan-3 O51 0.020 +6CY plan-4 C27 0.020 +6CY plan-4 C32 0.020 +6CY plan-4 C33 0.020 +6CY plan-4 C34 0.020 +6CY plan-4 C36 0.020 +6CY plan-4 C37 0.020 +6CY plan-4 C39 0.020 +6CY plan-4 C41 0.020 +6CY plan-4 H22 0.020 +6CY plan-4 H23 0.020 +6CY plan-4 H24 0.020 +6CY plan-4 N31 0.020 +6CY plan-5 C56 0.020 +6CY plan-5 C58 0.020 +6CY plan-5 N1 0.020 +6CY plan-5 O57 0.020 +6CY plan-6 C15 0.020 +6CY plan-6 C17 0.020 +6CY plan-6 N8 0.020 +6CY plan-6 O16 0.020 +6CY plan-7 C12 0.020 +6CY plan-7 C2 0.020 +6CY plan-7 C56 0.020 +6CY plan-7 N1 0.020 +6CY plan-8 C15 0.020 +6CY plan-8 C5 0.020 +6CY plan-8 C9 0.020 +6CY plan-8 N8 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6CY ring-1 C2 NO +6CY ring-1 C12 NO +6CY ring-1 N1 NO +6CY ring-1 C5 NO +6CY ring-1 N8 NO +6CY ring-1 C9 NO +6CY ring-2 C17 YES +6CY ring-2 C18 YES +6CY ring-2 C20 YES +6CY ring-2 C21 YES +6CY ring-2 C23 YES +6CY ring-2 C25 YES +6CY ring-3 C27 YES +6CY ring-3 C29 YES +6CY ring-3 N28 YES +6CY ring-3 N31 YES +6CY ring-3 C32 YES +6CY ring-3 C33 YES +6CY ring-4 C41 YES +6CY ring-4 C42 YES +6CY ring-4 C45 YES +6CY ring-4 C46 YES +6CY ring-4 C47 YES +6CY ring-4 N44 YES +6CY ring-5 C32 YES +6CY ring-5 C33 YES +6CY ring-5 C34 YES +6CY ring-5 C36 YES +6CY ring-5 C37 YES +6CY ring-5 C39 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -6CY SMILES ACDLabs 12.01 C5N(C(=O)C)CCN(C(=O)c1cc(ccc1)c2ncnc4c2cc(c3cc(c(OC)nc3)C#N)cc4)C5 -6CY InChI InChI 1.03 InChI=1S/C28H24N6O3/c1-18(35)33-8-10-34(11-9-33)28(36)21-5-3-4-20(12-21)26-24-14-19(6-7-25(24)31-17-32-26)23-13-22(15-29)27(37-2)30-16-23/h3-7,12-14,16-17H,8-11H2,1-2H3 -6CY InChIKey InChI 1.03 QYTXJLQBSYAMGR-UHFFFAOYSA-N -6CY SMILES_CANONICAL CACTVS 3.385 COc1ncc(cc1C#N)c2ccc3ncnc(c4cccc(c4)C(=O)N5CCN(CC5)C(C)=O)c3c2 -6CY SMILES CACTVS 3.385 COc1ncc(cc1C#N)c2ccc3ncnc(c4cccc(c4)C(=O)N5CCN(CC5)C(C)=O)c3c2 -6CY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 CC(=O)N1CCN(CC1)C(=O)c2cccc(c2)c3c4cc(ccc4ncn3)c5cc(c(nc5)OC)C#N -6CY SMILES "OpenEye OEToolkits" 2.0.4 CC(=O)N1CCN(CC1)C(=O)c2cccc(c2)c3c4cc(ccc4ncn3)c5cc(c(nc5)OC)C#N +6CY SMILES ACDLabs 12.01 "C5N(C(=O)C)CCN(C(=O)c1cc(ccc1)c2ncnc4c2cc(c3cc(c(OC)nc3)C#N)cc4)C5" +6CY InChI InChI 1.03 "InChI=1S/C28H24N6O3/c1-18(35)33-8-10-34(11-9-33)28(36)21-5-3-4-20(12-21)26-24-14-19(6-7-25(24)31-17-32-26)23-13-22(15-29)27(37-2)30-16-23/h3-7,12-14,16-17H,8-11H2,1-2H3" +6CY InChIKey InChI 1.03 QYTXJLQBSYAMGR-UHFFFAOYSA-N +6CY SMILES_CANONICAL CACTVS 3.385 "COc1ncc(cc1C#N)c2ccc3ncnc(c4cccc(c4)C(=O)N5CCN(CC5)C(C)=O)c3c2" +6CY SMILES CACTVS 3.385 "COc1ncc(cc1C#N)c2ccc3ncnc(c4cccc(c4)C(=O)N5CCN(CC5)C(C)=O)c3c2" +6CY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(=O)N1CCN(CC1)C(=O)c2cccc(c2)c3c4cc(ccc4ncn3)c5cc(c(nc5)OC)C#N" +6CY SMILES "OpenEye OEToolkits" 2.0.4 "CC(=O)N1CCN(CC1)C(=O)c2cccc(c2)c3c4cc(ccc4ncn3)c5cc(c(nc5)OC)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6CY acedrg 243 "dictionary generator" -6CY acedrg_database 11 "data source" -6CY rdkit 2017.03.2 "Chemoinformatics tool" -6CY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6CY acedrg 326 "dictionary generator" +6CY acedrg_database 12 "data source" +6CY rdkit 2023.03.3 "Chemoinformatics tool" +6CY servalcat 0.4.120 'optimization tool' diff --git a/6/6DC.cif b/6/6DC.cif index 8a6bcfc89..9fa42a48d 100644 --- a/6/6DC.cif +++ b/6/6DC.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,125 +7,179 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6DC 6DC N-{2-cyano-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide NON-POLYMER 47 28 . -# +6DC 6DC "N-{2-cyano-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide" NON-POLYMER 47 28 . + data_comp_6DC -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6DC CAA C CH3 0 21.699 -3.522 -16.741 -6DC CAO C CH2 0 21.604 -3.928 -18.193 -6DC CAP C CH2 0 20.901 -2.880 -19.038 -6DC SBB S S3 0 20.503 -3.400 -20.700 -6DC OAE O O 0 19.766 -2.354 -21.327 -6DC OAF O O 0 19.930 -4.703 -20.636 -6DC NAS N NH1 0 21.912 -3.546 -21.519 -6DC CAW C CR6 0 23.038 -2.696 -21.413 -6DC CAU C CR6 0 24.337 -3.231 -21.235 -6DC CAG C CSP 0 24.509 -4.660 -21.141 -6DC NAC N NSP 0 24.682 -5.794 -21.078 -6DC CAJ C CR16 0 22.881 -1.315 -21.507 -6DC CAH C CR16 0 23.981 -0.477 -21.415 -6DC CAI C CR16 0 25.254 -0.995 -21.236 -6DC CAV C CR6 0 25.459 -2.368 -21.139 -6DC NAR N NH1 0 26.737 -2.896 -20.968 -6DC CAT C CR6 0 27.767 -2.449 -20.116 -6DC CAN C CR16 0 29.072 -2.568 -20.549 -6DC CAZ C CR66 0 30.148 -2.134 -19.726 -6DC CAX C CR6 0 31.541 -2.239 -20.140 -6DC OAD O O 0 31.902 -2.702 -21.212 -6DC NBA N NR6 0 32.481 -1.768 -19.220 -6DC CAB C CH3 0 33.910 -1.840 -19.564 -6DC CAM C CR16 0 32.089 -1.242 -18.003 -6DC NAQ N NRD6 0 30.875 -1.129 -17.596 -6DC CAY C CR66 0 29.863 -1.574 -18.450 -6DC CAL C CR16 0 28.516 -1.469 -18.041 -6DC CAK C CR16 0 27.499 -1.895 -18.852 -6DC H1 H H 0 22.201 -4.194 -16.247 -6DC H2 H H 0 20.805 -3.446 -16.364 -6DC H3 H H 0 22.154 -2.664 -16.672 -6DC H4 H H 0 21.112 -4.783 -18.255 -6DC H5 H H 0 22.515 -4.076 -18.548 -6DC H6 H H 0 21.461 -2.086 -19.096 -6DC H7 H H 0 20.066 -2.627 -18.602 -6DC H8 H H 0 21.963 -4.193 -22.087 -6DC H9 H H 0 22.024 -0.948 -21.629 -6DC H10 H H 0 23.862 0.461 -21.476 -6DC H11 H H 0 25.991 -0.412 -21.176 -6DC H12 H H 0 26.943 -3.572 -21.476 -6DC H13 H H 0 29.254 -2.939 -21.393 -6DC H14 H H 0 34.448 -1.480 -18.839 -6DC H15 H H 0 34.074 -1.325 -20.370 -6DC H16 H H 0 34.159 -2.766 -19.718 -6DC H17 H H 0 32.758 -0.943 -17.428 -6DC H18 H H 0 28.313 -1.101 -17.200 -6DC H19 H H 0 26.607 -1.815 -18.558 +6DC CAA C1 C CH3 0 -8.058 1.526 1.086 +6DC CAO C2 C CH2 0 -6.876 0.616 1.386 +6DC CAP C3 C CH2 0 -5.691 0.825 0.440 +6DC SBB S1 S S3 0 -4.587 2.156 0.835 +6DC OAE O1 O O 0 -4.237 2.059 2.214 +6DC OAF O2 O O 0 -5.182 3.361 0.358 +6DC NAS N1 N NH1 0 -3.227 1.932 -0.036 +6DC CAW C4 C CR6 0 -2.184 0.933 0.018 +6DC CAU C5 C CR6 0 -1.083 0.995 -0.866 +6DC CAG C6 C CSP 0 -0.968 2.082 -1.796 +6DC NAC N2 N NSP 0 -0.877 2.948 -2.536 +6DC CAJ C7 C CR16 0 -2.252 -0.126 0.928 +6DC CAH C8 C CR16 0 -1.257 -1.079 0.972 +6DC CAI C9 C CR16 0 -0.179 -1.012 0.117 +6DC CAV C10 C CR6 0 -0.037 0.051 -0.775 +6DC NAR N3 N NH1 0 1.061 0.096 -1.685 +6DC CAT C11 C CR6 0 2.418 -0.310 -1.565 +6DC CAN C12 C CR16 0 3.054 -0.454 -0.341 +6DC CAZ C13 C CR66 0 4.391 -0.874 -0.262 +6DC CAX C14 C CR6 0 5.074 -1.011 1.014 +6DC OAD O3 O O 0 4.559 -0.774 2.098 +6DC NBA N4 N NH0 0 6.393 -1.436 0.945 +6DC CAB C15 C CH3 0 7.132 -1.592 2.206 +6DC CAM C16 C CR16 0 6.986 -1.705 -0.269 +6DC NAQ N5 N N20 0 6.416 -1.598 -1.416 +6DC CAY C17 C CR66 0 5.089 -1.173 -1.431 +6DC CAL C18 C CR16 0 4.428 -1.042 -2.668 +6DC CAK C19 C CR16 0 3.127 -0.628 -2.728 +6DC H1 H1 H H 0 -8.775 1.348 1.724 +6DC H2 H2 H H 0 -8.382 1.356 0.180 +6DC H3 H3 H H 0 -7.783 2.460 1.162 +6DC H4 H4 H H 0 -6.582 0.773 2.308 +6DC H5 H5 H H 0 -7.172 -0.318 1.324 +6DC H6 H6 H H 0 -5.153 0.018 0.427 +6DC H7 H7 H H 0 -6.008 0.981 -0.464 +6DC H8 H8 H H 0 -3.175 2.550 -0.621 +6DC H9 H9 H H 0 -2.984 -0.196 1.514 +6DC H10 H10 H H 0 -1.318 -1.789 1.592 +6DC H11 H11 H H 0 0.494 -1.667 0.168 +6DC H12 H12 H H 0 0.859 0.401 -2.475 +6DC H13 H13 H H 0 2.583 -0.243 0.451 +6DC H14 H14 H H 0 8.019 -1.953 2.036 +6DC H15 H15 H H 0 6.657 -2.206 2.789 +6DC H16 H16 H H 0 7.214 -0.728 2.642 +6DC H17 H17 H H 0 7.876 -1.989 -0.260 +6DC H18 H18 H H 0 4.889 -1.241 -3.465 +6DC H19 H19 H H 0 2.702 -0.546 -3.565 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6DC CAA C(CCHH)(H)3 +6DC CAO C(CHHS)(CH3)(H)2 +6DC CAP C(CCHH)(SNOO)(H)2 +6DC SBB S(NC[6a]H)(CCHH)(O)2 +6DC OAE O(SCNO) +6DC OAF O(SCNO) +6DC NAS N(C[6a]C[6a]2)(SCOO)(H) +6DC CAW C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS){1|C<3>,1|H<1>,1|N<3>} +6DC CAU C[6a](C[6a]C[6a]N)2(CN){1|C<3>,2|H<1>} +6DC CAG C(C[6a]C[6a]2)(N) +6DC NAC N(CC[6a]) +6DC CAJ C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +6DC CAH C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|N<3>} +6DC CAI C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +6DC CAV C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[6a]H){1|C<3>,1|H<1>,1|N<3>} +6DC NAR N(C[6a]C[6a]2)2(H) +6DC CAT C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(NC[6a]H){1|H<1>,2|C<3>} +6DC CAN C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<1>} +6DC CAZ C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +6DC CAX C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|N<2>,2|C<3>,2|H<1>} +6DC OAD O(C[6a]C[6a,6a]N[6a]) +6DC NBA N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(CH3){2|C<3>} +6DC CAB C(N[6a]C[6a]2)(H)3 +6DC CAM C[6a](N[6a]C[6a,6a])(N[6a]C[6a]C)(H){1|O<1>,2|C<3>} +6DC NAQ N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]H){1|C<4>,1|H<1>,3|C<3>} +6DC CAY C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|C<3>,1|N<3>,1|O<1>,3|H<1>} +6DC CAL C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|N<3>,3|C<3>} +6DC CAK C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<2>} +6DC H1 H(CCHH) +6DC H2 H(CCHH) +6DC H3 H(CCHH) +6DC H4 H(CCCH) +6DC H5 H(CCCH) +6DC H6 H(CCHS) +6DC H7 H(CCHS) +6DC H8 H(NC[6a]S) +6DC H9 H(C[6a]C[6a]2) +6DC H10 H(C[6a]C[6a]2) +6DC H11 H(C[6a]C[6a]2) +6DC H12 H(NC[6a]2) +6DC H13 H(C[6a]C[6a,6a]C[6a]) +6DC H14 H(CN[6a]HH) +6DC H15 H(CN[6a]HH) +6DC H16 H(CN[6a]HH) +6DC H17 H(C[6a]N[6a]2) +6DC H18 H(C[6a]C[6a,6a]C[6a]) +6DC H19 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6DC SBB OAE DOUBLE n 1.425 0.0100 1.425 0.0100 -6DC CAX OAD DOUBLE n 1.221 0.0100 1.221 0.0100 -6DC CAG NAC TRIPLE n 1.149 0.0200 1.149 0.0200 -6DC CAU CAG SINGLE n 1.440 0.0102 1.440 0.0102 -6DC CAV NAR SINGLE n 1.381 0.0175 1.381 0.0175 -6DC NAR CAT SINGLE n 1.400 0.0200 1.400 0.0200 -6DC NAS CAW SINGLE n 1.401 0.0200 1.401 0.0200 -6DC SBB NAS SINGLE n 1.632 0.0162 1.632 0.0162 -6DC CAW CAU DOUBLE y 1.407 0.0100 1.407 0.0100 -6DC CAU CAV SINGLE y 1.410 0.0100 1.410 0.0100 -6DC SBB OAF DOUBLE n 1.425 0.0100 1.425 0.0100 -6DC CAW CAJ SINGLE y 1.385 0.0135 1.385 0.0135 -6DC CAI CAV DOUBLE y 1.385 0.0135 1.385 0.0135 -6DC CAJ CAH DOUBLE y 1.384 0.0100 1.384 0.0100 -6DC CAH CAI SINGLE y 1.384 0.0100 1.384 0.0100 -6DC CAP SBB SINGLE n 1.783 0.0200 1.783 0.0200 -6DC CAT CAN DOUBLE y 1.368 0.0156 1.368 0.0156 -6DC CAN CAZ SINGLE y 1.415 0.0149 1.415 0.0149 -6DC CAT CAK SINGLE y 1.395 0.0130 1.395 0.0130 -6DC CAZ CAX SINGLE y 1.455 0.0100 1.455 0.0100 -6DC CAX NBA SINGLE y 1.391 0.0100 1.391 0.0100 -6DC CAZ CAY DOUBLE y 1.419 0.0129 1.419 0.0129 -6DC NBA CAB SINGLE n 1.468 0.0100 1.468 0.0100 -6DC NBA CAM SINGLE y 1.374 0.0100 1.374 0.0100 -6DC CAO CAP SINGLE n 1.517 0.0200 1.517 0.0200 -6DC CAL CAK DOUBLE y 1.364 0.0100 1.364 0.0100 -6DC CAY CAL SINGLE y 1.410 0.0100 1.410 0.0100 -6DC NAQ CAY SINGLE y 1.394 0.0100 1.394 0.0100 -6DC CAM NAQ DOUBLE y 1.279 0.0101 1.279 0.0101 -6DC CAA CAO SINGLE n 1.511 0.0200 1.511 0.0200 -6DC CAA H1 SINGLE n 1.089 0.0100 0.973 0.0157 -6DC CAA H2 SINGLE n 1.089 0.0100 0.973 0.0157 -6DC CAA H3 SINGLE n 1.089 0.0100 0.973 0.0157 -6DC CAO H4 SINGLE n 1.089 0.0100 0.989 0.0171 -6DC CAO H5 SINGLE n 1.089 0.0100 0.989 0.0171 -6DC CAP H6 SINGLE n 1.089 0.0100 0.975 0.0200 -6DC CAP H7 SINGLE n 1.089 0.0100 0.975 0.0200 -6DC NAS H8 SINGLE n 1.016 0.0100 0.863 0.0132 -6DC CAJ H9 SINGLE n 1.082 0.0130 0.941 0.0138 -6DC CAH H10 SINGLE n 1.082 0.0130 0.947 0.0200 -6DC CAI H11 SINGLE n 1.082 0.0130 0.941 0.0138 -6DC NAR H12 SINGLE n 1.016 0.0100 0.870 0.0200 -6DC CAN H13 SINGLE n 1.082 0.0130 0.940 0.0175 -6DC CAB H14 SINGLE n 1.089 0.0100 0.971 0.0200 -6DC CAB H15 SINGLE n 1.089 0.0100 0.971 0.0200 -6DC CAB H16 SINGLE n 1.089 0.0100 0.971 0.0200 -6DC CAM H17 SINGLE n 1.082 0.0130 0.932 0.0100 -6DC CAL H18 SINGLE n 1.082 0.0130 0.940 0.0115 -6DC CAK H19 SINGLE n 1.082 0.0130 0.943 0.0100 +6DC SBB OAE DOUBLE n 1.426 0.0100 1.426 0.0100 +6DC CAX OAD DOUBLE n 1.222 0.0100 1.222 0.0100 +6DC CAG NAC TRIPLE n 1.143 0.0104 1.143 0.0104 +6DC CAU CAG SINGLE n 1.433 0.0100 1.433 0.0100 +6DC CAV NAR SINGLE n 1.392 0.0200 1.392 0.0200 +6DC NAR CAT SINGLE n 1.403 0.0148 1.403 0.0148 +6DC NAS CAW SINGLE n 1.411 0.0200 1.411 0.0200 +6DC SBB NAS SINGLE n 1.625 0.0100 1.625 0.0100 +6DC CAW CAU DOUBLE y 1.402 0.0129 1.402 0.0129 +6DC CAU CAV SINGLE y 1.403 0.0125 1.403 0.0125 +6DC SBB OAF DOUBLE n 1.426 0.0100 1.426 0.0100 +6DC CAW CAJ SINGLE y 1.392 0.0135 1.392 0.0135 +6DC CAI CAV DOUBLE y 1.392 0.0135 1.392 0.0135 +6DC CAJ CAH DOUBLE y 1.381 0.0100 1.381 0.0100 +6DC CAH CAI SINGLE y 1.381 0.0100 1.381 0.0100 +6DC CAP SBB SINGLE n 1.772 0.0100 1.772 0.0100 +6DC CAT CAN DOUBLE y 1.383 0.0100 1.383 0.0100 +6DC CAN CAZ SINGLE y 1.404 0.0100 1.404 0.0100 +6DC CAT CAK SINGLE y 1.393 0.0123 1.393 0.0123 +6DC CAZ CAX SINGLE y 1.456 0.0100 1.456 0.0100 +6DC CAX NBA SINGLE y 1.388 0.0100 1.388 0.0100 +6DC CAZ CAY DOUBLE y 1.397 0.0100 1.397 0.0100 +6DC NBA CAB SINGLE n 1.466 0.0100 1.466 0.0100 +6DC NBA CAM SINGLE y 1.374 0.0102 1.374 0.0102 +6DC CAO CAP SINGLE n 1.516 0.0200 1.516 0.0200 +6DC CAL CAK DOUBLE y 1.366 0.0100 1.366 0.0100 +6DC CAY CAL SINGLE y 1.410 0.0100 1.410 0.0100 +6DC NAQ CAY SINGLE y 1.393 0.0100 1.393 0.0100 +6DC CAM NAQ DOUBLE y 1.282 0.0108 1.282 0.0108 +6DC CAA CAO SINGLE n 1.513 0.0200 1.513 0.0200 +6DC CAA H1 SINGLE n 1.092 0.0100 0.976 0.0140 +6DC CAA H2 SINGLE n 1.092 0.0100 0.976 0.0140 +6DC CAA H3 SINGLE n 1.092 0.0100 0.976 0.0140 +6DC CAO H4 SINGLE n 1.092 0.0100 0.981 0.0155 +6DC CAO H5 SINGLE n 1.092 0.0100 0.981 0.0155 +6DC CAP H6 SINGLE n 1.092 0.0100 0.970 0.0100 +6DC CAP H7 SINGLE n 1.092 0.0100 0.970 0.0100 +6DC NAS H8 SINGLE n 1.013 0.0120 0.855 0.0200 +6DC CAJ H9 SINGLE n 1.085 0.0150 0.942 0.0140 +6DC CAH H10 SINGLE n 1.085 0.0150 0.945 0.0200 +6DC CAI H11 SINGLE n 1.085 0.0150 0.942 0.0140 +6DC NAR H12 SINGLE n 1.013 0.0120 0.870 0.0200 +6DC CAN H13 SINGLE n 1.085 0.0150 0.946 0.0100 +6DC CAB H14 SINGLE n 1.092 0.0100 0.971 0.0200 +6DC CAB H15 SINGLE n 1.092 0.0100 0.971 0.0200 +6DC CAB H16 SINGLE n 1.092 0.0100 0.971 0.0200 +6DC CAM H17 SINGLE n 1.085 0.0150 0.935 0.0100 +6DC CAL H18 SINGLE n 1.085 0.0150 0.942 0.0106 +6DC CAK H19 SINGLE n 1.085 0.0150 0.942 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -134,89 +187,90 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6DC CAO CAA H1 109.543 1.50 -6DC CAO CAA H2 109.543 1.50 -6DC CAO CAA H3 109.543 1.50 -6DC H1 CAA H2 109.380 1.50 -6DC H1 CAA H3 109.380 1.50 -6DC H2 CAA H3 109.380 1.50 -6DC CAP CAO CAA 113.191 3.00 -6DC CAP CAO H4 109.334 1.50 -6DC CAP CAO H5 109.334 1.50 -6DC CAA CAO H4 109.107 1.50 -6DC CAA CAO H5 109.107 1.50 -6DC H4 CAO H5 107.897 1.50 -6DC SBB CAP CAO 113.768 2.41 -6DC SBB CAP H6 107.782 1.90 -6DC SBB CAP H7 107.782 1.90 -6DC CAO CAP H6 109.242 1.50 -6DC CAO CAP H7 109.242 1.50 -6DC H6 CAP H7 108.043 1.50 -6DC OAE SBB NAS 106.966 1.72 -6DC OAE SBB OAF 119.208 1.50 -6DC OAE SBB CAP 108.307 1.50 -6DC NAS SBB OAF 106.966 1.72 -6DC NAS SBB CAP 106.086 1.77 -6DC OAF SBB CAP 108.307 1.50 -6DC CAW NAS SBB 124.452 3.00 -6DC CAW NAS H8 117.774 1.56 -6DC SBB NAS H8 117.756 1.59 -6DC NAS CAW CAU 119.609 2.55 -6DC NAS CAW CAJ 121.344 2.41 -6DC CAU CAW CAJ 119.047 1.55 -6DC CAG CAU CAW 119.982 2.08 -6DC CAG CAU CAV 119.982 2.08 -6DC CAW CAU CAV 120.035 2.16 -6DC NAC CAG CAU 177.968 1.50 -6DC CAW CAJ CAH 120.182 1.50 -6DC CAW CAJ H9 119.837 1.50 -6DC CAH CAJ H9 119.982 1.50 -6DC CAJ CAH CAI 120.903 1.50 -6DC CAJ CAH H10 119.548 1.50 -6DC CAI CAH H10 119.548 1.50 -6DC CAV CAI CAH 120.787 1.50 -6DC CAV CAI H11 119.362 1.50 -6DC CAH CAI H11 119.852 1.50 -6DC NAR CAV CAU 118.796 2.76 -6DC NAR CAV CAI 122.157 1.50 -6DC CAU CAV CAI 119.047 1.55 -6DC CAV NAR CAT 126.630 2.45 -6DC CAV NAR H12 116.643 2.14 -6DC CAT NAR H12 116.726 2.39 -6DC NAR CAT CAN 120.229 2.92 -6DC NAR CAT CAK 120.376 2.70 -6DC CAN CAT CAK 119.395 2.03 -6DC CAT CAN CAZ 120.364 1.50 -6DC CAT CAN H13 120.072 1.50 -6DC CAZ CAN H13 119.565 1.50 -6DC CAN CAZ CAX 121.142 1.50 -6DC CAN CAZ CAY 119.481 1.50 -6DC CAX CAZ CAY 119.377 1.50 -6DC OAD CAX CAZ 124.004 1.50 -6DC OAD CAX NBA 119.796 1.50 -6DC CAZ CAX NBA 116.200 1.50 -6DC CAX NBA CAB 118.849 1.50 -6DC CAX NBA CAM 121.268 1.50 -6DC CAB NBA CAM 119.883 1.50 -6DC NBA CAB H14 109.498 1.50 -6DC NBA CAB H15 109.498 1.50 -6DC NBA CAB H16 109.498 1.50 -6DC H14 CAB H15 109.436 1.85 -6DC H14 CAB H16 109.436 1.85 -6DC H15 CAB H16 109.436 1.85 -6DC NBA CAM NAQ 124.603 1.50 -6DC NBA CAM H17 117.710 1.50 -6DC NAQ CAM H17 117.686 1.50 -6DC CAY NAQ CAM 116.349 1.50 -6DC CAZ CAY CAL 119.174 1.50 -6DC CAZ CAY NAQ 122.202 1.50 -6DC CAL CAY NAQ 118.624 1.50 -6DC CAK CAL CAY 120.960 1.50 -6DC CAK CAL H18 119.492 1.50 -6DC CAY CAL H18 119.548 1.50 -6DC CAT CAK CAL 120.628 1.50 -6DC CAT CAK H19 119.647 1.50 -6DC CAL CAK H19 119.726 1.50 +6DC CAO CAA H1 109.523 1.50 +6DC CAO CAA H2 109.523 1.50 +6DC CAO CAA H3 109.523 1.50 +6DC H1 CAA H2 109.381 1.50 +6DC H1 CAA H3 109.381 1.50 +6DC H2 CAA H3 109.381 1.50 +6DC CAP CAO CAA 111.647 1.80 +6DC CAP CAO H4 109.324 1.50 +6DC CAP CAO H5 109.324 1.50 +6DC CAA CAO H4 109.178 1.50 +6DC CAA CAO H5 109.178 1.50 +6DC H4 CAO H5 107.946 1.50 +6DC SBB CAP CAO 113.105 3.00 +6DC SBB CAP H6 106.371 3.00 +6DC SBB CAP H7 106.371 3.00 +6DC CAO CAP H6 109.266 1.73 +6DC CAO CAP H7 109.266 1.73 +6DC H6 CAP H7 107.796 1.50 +6DC OAE SBB NAS 106.978 3.00 +6DC OAE SBB OAF 119.475 1.50 +6DC OAE SBB CAP 108.056 1.50 +6DC NAS SBB OAF 106.978 3.00 +6DC NAS SBB CAP 107.076 1.50 +6DC OAF SBB CAP 108.056 1.50 +6DC CAW NAS SBB 126.421 3.00 +6DC CAW NAS H8 119.715 2.20 +6DC SBB NAS H8 113.864 3.00 +6DC NAS CAW CAU 120.624 1.50 +6DC NAS CAW CAJ 120.215 3.00 +6DC CAU CAW CAJ 119.161 1.58 +6DC CAG CAU CAW 120.089 3.00 +6DC CAG CAU CAV 120.089 3.00 +6DC CAW CAU CAV 119.822 1.50 +6DC NAC CAG CAU 180.000 3.00 +6DC CAW CAJ CAH 120.170 1.50 +6DC CAW CAJ H9 119.810 1.50 +6DC CAH CAJ H9 120.020 1.50 +6DC CAJ CAH CAI 120.922 1.50 +6DC CAJ CAH H10 119.539 1.50 +6DC CAI CAH H10 119.539 1.50 +6DC CAV CAI CAH 120.763 1.50 +6DC CAV CAI H11 119.374 1.50 +6DC CAH CAI H11 119.863 1.50 +6DC NAR CAV CAU 119.932 1.50 +6DC NAR CAV CAI 120.907 1.81 +6DC CAU CAV CAI 119.161 1.58 +6DC CAV NAR CAT 126.524 3.00 +6DC CAV NAR H12 116.754 3.00 +6DC CAT NAR H12 116.722 3.00 +6DC NAR CAT CAN 121.905 2.02 +6DC NAR CAT CAK 119.103 3.00 +6DC CAN CAT CAK 118.992 1.50 +6DC CAT CAN CAZ 120.436 1.50 +6DC CAT CAN H13 119.525 1.50 +6DC CAZ CAN H13 120.039 1.50 +6DC CAN CAZ CAX 121.081 1.66 +6DC CAN CAZ CAY 119.552 1.50 +6DC CAX CAZ CAY 119.367 1.50 +6DC OAD CAX CAZ 123.873 1.50 +6DC OAD CAX NBA 119.879 1.50 +6DC CAZ CAX NBA 116.248 1.50 +6DC CAX NBA CAB 118.212 1.50 +6DC CAX NBA CAM 121.187 1.50 +6DC CAB NBA CAM 120.601 1.50 +6DC NBA CAB H14 109.465 1.50 +6DC NBA CAB H15 109.465 1.50 +6DC NBA CAB H16 109.465 1.50 +6DC H14 CAB H15 109.413 3.00 +6DC H14 CAB H16 109.413 3.00 +6DC H15 CAB H16 109.413 3.00 +6DC NBA CAM NAQ 124.696 1.50 +6DC NBA CAM H17 117.590 1.50 +6DC NAQ CAM H17 117.714 1.50 +6DC CAY NAQ CAM 116.275 1.50 +6DC CAZ CAY CAL 119.233 1.50 +6DC CAZ CAY NAQ 122.227 1.50 +6DC CAL CAY NAQ 118.539 1.50 +6DC CAK CAL CAY 121.114 1.50 +6DC CAK CAL H18 119.429 1.50 +6DC CAY CAL H18 119.457 1.50 +6DC CAT CAK CAL 120.672 1.50 +6DC CAT CAK H19 119.385 1.50 +6DC CAL CAK H19 119.943 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -227,32 +281,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6DC sp3_sp3_19 H1 CAA CAO CAP 180.000 10.0 3 -6DC const_17 CAI CAH CAJ CAW 0.000 10.0 2 -6DC const_13 CAJ CAH CAI CAV 0.000 10.0 2 -6DC const_10 CAH CAI CAV NAR 180.000 10.0 2 -6DC sp2_sp2_1 CAU CAV NAR CAT 180.000 5.0 2 -6DC sp2_sp2_5 CAN CAT NAR CAV 180.000 5.0 2 -6DC const_22 CAZ CAN CAT NAR 180.000 10.0 2 -6DC const_62 CAL CAK CAT NAR 180.000 10.0 2 -6DC const_26 CAT CAN CAZ CAX 180.000 10.0 2 -6DC const_44 OAD CAX CAZ CAN 0.000 10.0 2 -6DC const_29 CAL CAY CAZ CAN 0.000 10.0 2 -6DC const_48 OAD CAX NBA CAB 0.000 10.0 2 -6DC sp3_sp3_10 CAA CAO CAP SBB 180.000 10.0 3 -6DC sp2_sp3_7 CAX NBA CAB H14 150.000 10.0 6 -6DC const_50 NAQ CAM NBA CAB 180.000 10.0 2 -6DC const_53 NBA CAM NAQ CAY 0.000 10.0 2 -6DC const_55 CAZ CAY NAQ CAM 0.000 10.0 2 -6DC const_33 CAK CAL CAY CAZ 0.000 10.0 2 -6DC const_37 CAT CAK CAL CAY 0.000 10.0 2 -6DC sp3_sp3_1 CAO CAP SBB OAE 180.000 10.0 3 -6DC sp2_sp3_2 CAW NAS SBB OAE 120.000 10.0 6 -6DC sp2_sp2_9 CAU CAW NAS SBB 180.000 5.0 2 -6DC const_58 CAH CAJ CAW NAS 180.000 10.0 2 -6DC const_sp2_sp2_4 CAG CAU CAW NAS 0.000 5.0 2 -6DC const_sp2_sp2_8 CAG CAU CAV NAR 0.000 5.0 2 -6DC other_tor_1 NAC CAG CAU CAW 90.000 10.0 1 +6DC sp3_sp3_1 H1 CAA CAO CAP 180.000 10.0 3 +6DC const_0 CAI CAH CAJ CAW 0.000 0.0 1 +6DC const_1 CAJ CAH CAI CAV 0.000 0.0 1 +6DC const_2 CAH CAI CAV NAR 180.000 0.0 1 +6DC sp2_sp2_1 CAU CAV NAR CAT 180.000 5.0 2 +6DC sp2_sp2_2 CAN CAT NAR CAV 180.000 5.0 2 +6DC const_3 CAZ CAN CAT NAR 180.000 0.0 1 +6DC const_4 CAL CAK CAT NAR 180.000 0.0 1 +6DC const_5 CAT CAN CAZ CAX 180.000 0.0 1 +6DC const_6 OAD CAX CAZ CAN 0.000 0.0 1 +6DC const_7 CAL CAY CAZ CAN 0.000 0.0 1 +6DC const_8 OAD CAX NBA CAB 0.000 0.0 1 +6DC sp3_sp3_2 CAA CAO CAP SBB 180.000 10.0 3 +6DC sp2_sp3_1 CAX NBA CAB H14 150.000 20.0 6 +6DC const_9 NAQ CAM NBA CAB 180.000 0.0 1 +6DC const_10 NBA CAM NAQ CAY 0.000 0.0 1 +6DC const_11 CAZ CAY NAQ CAM 0.000 0.0 1 +6DC const_12 CAK CAL CAY CAZ 0.000 0.0 1 +6DC const_13 CAT CAK CAL CAY 0.000 0.0 1 +6DC sp3_sp3_3 CAO CAP SBB OAE 180.000 10.0 3 +6DC sp2_sp3_2 CAW NAS SBB OAE 120.000 20.0 6 +6DC sp2_sp2_3 CAU CAW NAS SBB 180.000 5.0 2 +6DC const_14 CAH CAJ CAW NAS 180.000 0.0 1 +6DC const_15 CAG CAU CAW NAS 0.000 0.0 1 +6DC const_16 CAG CAU CAV NAR 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -261,68 +315,101 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -6DC chir_1 SBB OAE OAF NAS both +6DC chir_1 SBB OAE OAF NAS both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -6DC plan-1 CAB 0.020 -6DC plan-1 CAK 0.020 -6DC plan-1 CAL 0.020 -6DC plan-1 CAM 0.020 -6DC plan-1 CAN 0.020 -6DC plan-1 CAT 0.020 -6DC plan-1 CAX 0.020 -6DC plan-1 CAY 0.020 -6DC plan-1 CAZ 0.020 -6DC plan-1 H13 0.020 -6DC plan-1 H17 0.020 -6DC plan-1 H18 0.020 -6DC plan-1 H19 0.020 -6DC plan-1 NAQ 0.020 -6DC plan-1 NAR 0.020 -6DC plan-1 NBA 0.020 -6DC plan-1 OAD 0.020 -6DC plan-2 CAG 0.020 -6DC plan-2 CAH 0.020 -6DC plan-2 CAI 0.020 -6DC plan-2 CAJ 0.020 -6DC plan-2 CAU 0.020 -6DC plan-2 CAV 0.020 -6DC plan-2 CAW 0.020 -6DC plan-2 H10 0.020 -6DC plan-2 H11 0.020 -6DC plan-2 H9 0.020 -6DC plan-2 NAR 0.020 -6DC plan-2 NAS 0.020 -6DC plan-3 CAW 0.020 -6DC plan-3 H8 0.020 -6DC plan-3 NAS 0.020 -6DC plan-3 SBB 0.020 -6DC plan-4 CAT 0.020 -6DC plan-4 CAV 0.020 -6DC plan-4 H12 0.020 -6DC plan-4 NAR 0.020 +6DC plan-1 CAG 0.020 +6DC plan-1 CAH 0.020 +6DC plan-1 CAI 0.020 +6DC plan-1 CAJ 0.020 +6DC plan-1 CAU 0.020 +6DC plan-1 CAV 0.020 +6DC plan-1 CAW 0.020 +6DC plan-1 H10 0.020 +6DC plan-1 H11 0.020 +6DC plan-1 H9 0.020 +6DC plan-1 NAR 0.020 +6DC plan-1 NAS 0.020 +6DC plan-2 CAK 0.020 +6DC plan-2 CAL 0.020 +6DC plan-2 CAN 0.020 +6DC plan-2 CAT 0.020 +6DC plan-2 CAX 0.020 +6DC plan-2 CAY 0.020 +6DC plan-2 CAZ 0.020 +6DC plan-2 H13 0.020 +6DC plan-2 H18 0.020 +6DC plan-2 H19 0.020 +6DC plan-2 NAQ 0.020 +6DC plan-2 NAR 0.020 +6DC plan-3 CAB 0.020 +6DC plan-3 CAL 0.020 +6DC plan-3 CAM 0.020 +6DC plan-3 CAN 0.020 +6DC plan-3 CAX 0.020 +6DC plan-3 CAY 0.020 +6DC plan-3 CAZ 0.020 +6DC plan-3 H17 0.020 +6DC plan-3 NAQ 0.020 +6DC plan-3 NBA 0.020 +6DC plan-3 OAD 0.020 +6DC plan-4 CAW 0.020 +6DC plan-4 H8 0.020 +6DC plan-4 NAS 0.020 +6DC plan-4 SBB 0.020 +6DC plan-5 CAT 0.020 +6DC plan-5 CAV 0.020 +6DC plan-5 H12 0.020 +6DC plan-5 NAR 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6DC ring-1 CAW YES +6DC ring-1 CAU YES +6DC ring-1 CAJ YES +6DC ring-1 CAH YES +6DC ring-1 CAI YES +6DC ring-1 CAV YES +6DC ring-2 CAT YES +6DC ring-2 CAN YES +6DC ring-2 CAZ YES +6DC ring-2 CAY YES +6DC ring-2 CAL YES +6DC ring-2 CAK YES +6DC ring-3 CAZ YES +6DC ring-3 CAX YES +6DC ring-3 NBA YES +6DC ring-3 CAM YES +6DC ring-3 NAQ YES +6DC ring-3 CAY YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -6DC SMILES ACDLabs 12.01 CCCS(=O)(=O)Nc1cccc(c1C#N)Nc2ccc3c(c2)C(N(C=N3)C)=O -6DC InChI InChI 1.03 InChI=1S/C19H19N5O3S/c1-3-9-28(26,27)23-18-6-4-5-17(15(18)11-20)22-13-7-8-16-14(10-13)19(25)24(2)12-21-16/h4-8,10,12,22-23H,3,9H2,1-2H3 -6DC InChIKey InChI 1.03 VBLJFIYCXZTIPN-UHFFFAOYSA-N -6DC SMILES_CANONICAL CACTVS 3.385 CCC[S](=O)(=O)Nc1cccc(Nc2ccc3N=CN(C)C(=O)c3c2)c1C#N -6DC SMILES CACTVS 3.385 CCC[S](=O)(=O)Nc1cccc(Nc2ccc3N=CN(C)C(=O)c3c2)c1C#N -6DC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 CCCS(=O)(=O)Nc1cccc(c1C#N)Nc2ccc3c(c2)C(=O)N(C=N3)C -6DC SMILES "OpenEye OEToolkits" 2.0.4 CCCS(=O)(=O)Nc1cccc(c1C#N)Nc2ccc3c(c2)C(=O)N(C=N3)C +6DC SMILES ACDLabs 12.01 "CCCS(=O)(=O)Nc1cccc(c1C#N)Nc2ccc3c(c2)C(N(C=N3)C)=O" +6DC InChI InChI 1.03 "InChI=1S/C19H19N5O3S/c1-3-9-28(26,27)23-18-6-4-5-17(15(18)11-20)22-13-7-8-16-14(10-13)19(25)24(2)12-21-16/h4-8,10,12,22-23H,3,9H2,1-2H3" +6DC InChIKey InChI 1.03 VBLJFIYCXZTIPN-UHFFFAOYSA-N +6DC SMILES_CANONICAL CACTVS 3.385 "CCC[S](=O)(=O)Nc1cccc(Nc2ccc3N=CN(C)C(=O)c3c2)c1C#N" +6DC SMILES CACTVS 3.385 "CCC[S](=O)(=O)Nc1cccc(Nc2ccc3N=CN(C)C(=O)c3c2)c1C#N" +6DC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCCS(=O)(=O)Nc1cccc(c1C#N)Nc2ccc3c(c2)C(=O)N(C=N3)C" +6DC SMILES "OpenEye OEToolkits" 2.0.4 "CCCS(=O)(=O)Nc1cccc(c1C#N)Nc2ccc3c(c2)C(=O)N(C=N3)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6DC acedrg 243 "dictionary generator" -6DC acedrg_database 11 "data source" -6DC rdkit 2017.03.2 "Chemoinformatics tool" -6DC refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6DC acedrg 326 "dictionary generator" +6DC acedrg_database 12 "data source" +6DC rdkit 2023.03.3 "Chemoinformatics tool" +6DC servalcat 0.4.120 'optimization tool' diff --git a/6/6DR.cif b/6/6DR.cif index 448667cfa..1b31805e9 100644 --- a/6/6DR.cif +++ b/6/6DR.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,127 +7,182 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6DR 6DR 6-ethyl-5-{3-[2-methoxy-5-(pyridin-4-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine NON-POLYMER 48 27 . -# +6DR 6DR "6-ethyl-5-{3-[2-methoxy-5-(pyridin-4-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine" NON-POLYMER 48 27 . + data_comp_6DR -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6DR N1 N NRD6 0 7.782 14.420 7.646 -6DR C2 C CR6 0 8.406 15.170 6.716 -6DR N3 N NRD6 0 9.349 14.712 5.855 -6DR C4 C CR6 0 9.708 13.417 5.917 -6DR C5 C CR6 0 9.109 12.573 6.849 -6DR C6 C CR6 0 8.118 13.122 7.732 -6DR CAA C CH3 0 10.213 12.152 3.795 -6DR CAB C CH3 0 8.757 5.939 5.369 -6DR NAC N NH2 0 8.068 16.458 6.635 -6DR NAD N NH2 0 7.492 12.381 8.662 -6DR CAE C CSP 0 9.999 10.097 7.118 -6DR CAF C CSP 0 9.488 11.183 6.924 -6DR CAG C CR16 0 15.919 8.952 1.980 -6DR CAH C CR16 0 15.347 11.053 2.622 -6DR CAI C CR16 0 14.736 8.431 2.476 -6DR CAJ C CR16 0 14.142 10.613 3.142 -6DR CAK C CR16 0 11.638 8.038 2.817 -6DR CAL C CR16 0 10.435 7.557 3.323 -6DR CAM C CR16 0 12.172 8.976 4.955 -6DR CAN C CH2 0 10.762 12.986 4.929 -6DR CAO C CH2 0 10.644 8.778 6.955 -6DR NAP N NRD6 0 16.240 10.247 2.042 -6DR OAS O O2 0 8.936 7.344 5.215 -6DR CAV C CR6 0 13.815 9.271 3.076 -6DR CAW C CR6 0 12.531 8.756 3.620 -6DR CAX C CR6 0 10.970 8.505 5.491 -6DR CAZ C CR6 0 10.100 7.787 4.650 -6DR HAA H H 0 10.875 12.096 3.084 -6DR HAAA H H 0 9.402 12.565 3.450 -6DR HAAB H H 0 10.008 11.257 4.117 -6DR HAB H H 0 9.480 5.578 5.907 -6DR HABA H H 0 8.760 5.515 4.495 -6DR HABB H H 0 7.909 5.768 5.809 -6DR HNAC H H 0 7.892 16.816 5.853 -6DR HNAA H H 0 8.022 16.944 7.364 -6DR HNAD H H 0 6.616 12.327 8.660 -6DR HNAB H H 0 7.960 11.954 9.268 -6DR HAG H H 0 16.536 8.362 1.574 -6DR HAH H H 0 15.551 11.974 2.678 -6DR HAI H H 0 14.561 7.502 2.403 -6DR HAJ H H 0 13.545 11.232 3.543 -6DR HAK H H 0 11.855 7.876 1.911 -6DR HAL H H 0 9.847 7.075 2.764 -6DR HAM H H 0 12.763 9.459 5.511 -6DR HAN H H 0 11.450 12.469 5.400 -6DR HANA H H 0 11.195 13.783 4.554 -6DR HAO H H 0 10.064 8.066 7.300 -6DR HAOA H H 0 11.482 8.754 7.472 +6DR N1 N1 N N20 0 7.243 14.526 6.387 +6DR C2 C2 C CR6 0 7.953 15.171 5.445 +6DR N3 N3 N N20 0 9.079 14.722 4.850 +6DR C4 C4 C CR6 0 9.545 13.519 5.229 +6DR C5 C5 C CR6 0 8.874 12.775 6.200 +6DR C6 C6 C CR6 0 7.688 13.324 6.779 +6DR CAA CAA C CH3 0 10.544 12.202 3.319 +6DR CAB CAB C CH3 0 8.344 5.943 5.337 +6DR NAC NAC N NH2 0 7.493 16.382 5.059 +6DR NAD NAD N NH2 0 6.967 12.694 7.721 +6DR CAE CAE C CSP 0 9.807 10.419 6.914 +6DR CAF CAF C CSP 0 9.366 11.486 6.608 +6DR CAG CAG C CR16 0 16.165 9.028 2.514 +6DR CAH CAH C CR16 0 15.852 10.833 3.816 +6DR CAI CAI C CR16 0 14.974 8.466 2.928 +6DR CAJ CAJ C CR16 0 14.650 10.341 4.285 +6DR CAK CAK C CR16 0 12.207 7.476 3.685 +6DR CAL CAL C CR16 0 11.002 6.949 4.121 +6DR CAM CAM C CR16 0 12.207 9.005 5.502 +6DR CAN CAN C CH2 0 10.800 13.057 4.542 +6DR CAO CAO C CH2 0 10.401 9.115 7.227 +6DR NAP NAP N N20 0 16.620 10.202 2.937 +6DR OAS OAS O O 0 9.189 7.001 5.800 +6DR CAV CAV C CR6 0 14.176 9.108 3.863 +6DR CAW CAW C CR6 0 12.847 8.536 4.340 +6DR CAX CAX C CR6 0 11.000 8.492 5.971 +6DR CAZ CAZ C CR6 0 10.390 7.450 5.262 +6DR HAA HAA H H 0 11.390 11.926 2.933 +6DR HAAA HAAA H H 0 10.043 12.714 2.665 +6DR HAAB HAAB H H 0 10.034 11.416 3.573 +6DR HAB HAB H H 0 8.039 6.143 4.438 +6DR HABA HABA H H 0 7.578 5.859 5.929 +6DR HABB HABB H H 0 8.842 5.110 5.332 +6DR HNAC HNAC H H 0 7.921 16.844 4.446 +6DR HNAA HNAA H H 0 6.764 16.716 5.418 +6DR HNAD HNAD H H 0 6.246 13.074 8.045 +6DR HNAB HNAB H H 0 7.194 11.908 8.027 +6DR HAG HAG H H 0 16.688 8.552 1.889 +6DR HAH HAH H H 0 16.146 11.671 4.137 +6DR HAI HAI H H 0 14.728 7.623 2.586 +6DR HAJ HAJ H H 0 14.164 10.853 4.908 +6DR HAK HAK H H 0 12.585 7.117 2.902 +6DR HAL HAL H H 0 10.603 6.245 3.637 +6DR HAM HAM H H 0 12.594 9.708 5.992 +6DR HAN HAN H H 0 11.366 12.574 5.179 +6DR HANA HANA H H 0 11.321 13.842 4.266 +6DR HAO HAO H H 0 9.714 8.529 7.606 +6DR HAOA HAOA H H 0 11.105 9.238 7.900 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6DR N1 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +6DR C2 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|C<4>,1|N<3>} +6DR N3 N[6a](C[6a]C[6a]C)(C[6a]N[6a]N){1|C<2>,1|C<3>} +6DR C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH){1|N<2>,2|N<3>} +6DR C5 C[6a](C[6a]N[6a]C)(C[6a]N[6a]N)(CC){1|C<3>} +6DR C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<4>,1|N<2>,1|N<3>} +6DR CAA C(CC[6a]HH)(H)3 +6DR CAB C(OC[6a])(H)3 +6DR NAC N(C[6a]N[6a]2)(H)2 +6DR NAD N(C[6a]C[6a]N[6a])(H)2 +6DR CAE C(CC[6a]HH)(CC[6a]) +6DR CAF C(C[6a]C[6a]2)(CC) +6DR CAG C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +6DR CAH C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +6DR CAI C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +6DR CAJ C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +6DR CAK C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +6DR CAL C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<4>,2|C<3>} +6DR CAM C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){1|H<1>,1|O<2>,3|C<3>} +6DR CAN C(C[6a]C[6a]N[6a])(CH3)(H)2 +6DR CAO C(C[6a]C[6a]2)(CC)(H)2 +6DR NAP N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +6DR OAS O(C[6a]C[6a]2)(CH3) +6DR CAV C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|N<2>,2|C<3>,4|H<1>} +6DR CAW C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,3|H<1>} +6DR CAX C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|H<1>,2|C<3>} +6DR CAZ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +6DR HAA H(CCHH) +6DR HAAA H(CCHH) +6DR HAAB H(CCHH) +6DR HAB H(CHHO) +6DR HABA H(CHHO) +6DR HABB H(CHHO) +6DR HNAC H(NC[6a]H) +6DR HNAA H(NC[6a]H) +6DR HNAD H(NC[6a]H) +6DR HNAB H(NC[6a]H) +6DR HAG H(C[6a]C[6a]N[6a]) +6DR HAH H(C[6a]C[6a]N[6a]) +6DR HAI H(C[6a]C[6a]2) +6DR HAJ H(C[6a]C[6a]2) +6DR HAK H(C[6a]C[6a]2) +6DR HAL H(C[6a]C[6a]2) +6DR HAM H(C[6a]C[6a]2) +6DR HAN H(CC[6a]CH) +6DR HANA H(CC[6a]CH) +6DR HAO H(CC[6a]CH) +6DR HAOA H(CC[6a]CH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6DR N1 C2 DOUBLE y 1.342 0.0100 1.342 0.0100 -6DR N1 C6 SINGLE y 1.339 0.0100 1.339 0.0100 -6DR C2 N3 SINGLE y 1.350 0.0100 1.350 0.0100 -6DR C2 NAC SINGLE n 1.334 0.0100 1.334 0.0100 -6DR N3 C4 DOUBLE y 1.339 0.0100 1.339 0.0100 -6DR C4 CAN SINGLE n 1.504 0.0100 1.504 0.0100 -6DR C4 C5 SINGLE y 1.376 0.0200 1.376 0.0200 -6DR C5 CAF SINGLE n 1.439 0.0120 1.439 0.0120 -6DR C5 C6 DOUBLE y 1.433 0.0100 1.433 0.0100 -6DR C6 NAD SINGLE n 1.343 0.0100 1.343 0.0100 -6DR CAA CAN SINGLE n 1.509 0.0200 1.509 0.0200 -6DR CAB OAS SINGLE n 1.424 0.0117 1.424 0.0117 -6DR CAE CAO SINGLE n 1.466 0.0100 1.466 0.0100 -6DR CAE CAF TRIPLE n 1.195 0.0100 1.195 0.0100 -6DR CAG CAI DOUBLE y 1.381 0.0100 1.381 0.0100 -6DR CAG NAP SINGLE y 1.332 0.0107 1.332 0.0107 -6DR CAH NAP DOUBLE y 1.332 0.0107 1.332 0.0107 -6DR CAH CAJ SINGLE y 1.381 0.0100 1.381 0.0100 -6DR CAI CAV SINGLE y 1.379 0.0100 1.379 0.0100 -6DR CAJ CAV DOUBLE y 1.379 0.0100 1.379 0.0100 -6DR CAK CAL DOUBLE y 1.390 0.0100 1.390 0.0100 -6DR CAK CAW SINGLE y 1.398 0.0100 1.398 0.0100 -6DR CAL CAZ SINGLE y 1.385 0.0100 1.385 0.0100 -6DR CAM CAW DOUBLE y 1.395 0.0100 1.395 0.0100 -6DR CAM CAX SINGLE y 1.390 0.0118 1.390 0.0118 -6DR CAO CAX SINGLE n 1.520 0.0100 1.520 0.0100 -6DR OAS CAZ SINGLE n 1.365 0.0147 1.365 0.0147 -6DR CAV CAW SINGLE n 1.486 0.0100 1.486 0.0100 -6DR CAX CAZ DOUBLE y 1.398 0.0100 1.398 0.0100 -6DR CAA HAA SINGLE n 1.089 0.0100 0.972 0.0140 -6DR CAA HAAA SINGLE n 1.089 0.0100 0.972 0.0140 -6DR CAA HAAB SINGLE n 1.089 0.0100 0.972 0.0140 -6DR CAB HAB SINGLE n 1.089 0.0100 0.971 0.0157 -6DR CAB HABA SINGLE n 1.089 0.0100 0.971 0.0157 -6DR CAB HABB SINGLE n 1.089 0.0100 0.971 0.0157 -6DR NAC HNAC SINGLE n 1.016 0.0100 0.877 0.0200 -6DR NAC HNAA SINGLE n 1.016 0.0100 0.877 0.0200 -6DR NAD HNAD SINGLE n 1.016 0.0100 0.877 0.0200 -6DR NAD HNAB SINGLE n 1.016 0.0100 0.877 0.0200 -6DR CAG HAG SINGLE n 1.082 0.0130 0.945 0.0200 -6DR CAH HAH SINGLE n 1.082 0.0130 0.945 0.0200 -6DR CAI HAI SINGLE n 1.082 0.0130 0.948 0.0200 -6DR CAJ HAJ SINGLE n 1.082 0.0130 0.948 0.0200 -6DR CAK HAK SINGLE n 1.082 0.0130 0.945 0.0186 -6DR CAL HAL SINGLE n 1.082 0.0130 0.943 0.0200 -6DR CAM HAM SINGLE n 1.082 0.0130 0.944 0.0200 -6DR CAN HAN SINGLE n 1.089 0.0100 0.981 0.0150 -6DR CAN HANA SINGLE n 1.089 0.0100 0.981 0.0150 -6DR CAO HAO SINGLE n 1.089 0.0100 0.977 0.0103 -6DR CAO HAOA SINGLE n 1.089 0.0100 0.977 0.0103 +6DR N1 C2 DOUBLE y 1.343 0.0100 1.343 0.0100 +6DR N1 C6 SINGLE y 1.340 0.0100 1.340 0.0100 +6DR C2 N3 SINGLE y 1.350 0.0100 1.350 0.0100 +6DR C2 NAC SINGLE n 1.350 0.0100 1.350 0.0100 +6DR N3 C4 DOUBLE y 1.344 0.0128 1.344 0.0128 +6DR C4 CAN SINGLE n 1.501 0.0100 1.501 0.0100 +6DR C4 C5 SINGLE y 1.392 0.0100 1.392 0.0100 +6DR C5 CAF SINGLE n 1.437 0.0100 1.437 0.0100 +6DR C5 C6 DOUBLE y 1.426 0.0115 1.426 0.0115 +6DR C6 NAD SINGLE n 1.340 0.0100 1.340 0.0100 +6DR CAA CAN SINGLE n 1.512 0.0200 1.512 0.0200 +6DR CAB OAS SINGLE n 1.424 0.0142 1.424 0.0142 +6DR CAE CAO SINGLE n 1.466 0.0100 1.466 0.0100 +6DR CAE CAF TRIPLE n 1.195 0.0153 1.195 0.0153 +6DR CAG CAI DOUBLE y 1.381 0.0109 1.381 0.0109 +6DR CAG NAP SINGLE y 1.332 0.0124 1.332 0.0124 +6DR CAH NAP DOUBLE y 1.332 0.0124 1.332 0.0124 +6DR CAH CAJ SINGLE y 1.381 0.0109 1.381 0.0109 +6DR CAI CAV SINGLE y 1.379 0.0100 1.379 0.0100 +6DR CAJ CAV DOUBLE y 1.379 0.0100 1.379 0.0100 +6DR CAK CAL DOUBLE y 1.387 0.0100 1.387 0.0100 +6DR CAK CAW SINGLE y 1.395 0.0100 1.395 0.0100 +6DR CAL CAZ SINGLE y 1.385 0.0100 1.385 0.0100 +6DR CAM CAW DOUBLE y 1.400 0.0100 1.400 0.0100 +6DR CAM CAX SINGLE y 1.388 0.0148 1.388 0.0148 +6DR CAO CAX SINGLE n 1.521 0.0100 1.521 0.0100 +6DR OAS CAZ SINGLE n 1.370 0.0173 1.370 0.0173 +6DR CAV CAW SINGLE n 1.486 0.0138 1.486 0.0138 +6DR CAX CAZ DOUBLE y 1.398 0.0100 1.398 0.0100 +6DR CAA HAA SINGLE n 1.092 0.0100 0.970 0.0138 +6DR CAA HAAA SINGLE n 1.092 0.0100 0.970 0.0138 +6DR CAA HAAB SINGLE n 1.092 0.0100 0.970 0.0138 +6DR CAB HAB SINGLE n 1.092 0.0100 0.971 0.0159 +6DR CAB HABA SINGLE n 1.092 0.0100 0.971 0.0159 +6DR CAB HABB SINGLE n 1.092 0.0100 0.971 0.0159 +6DR NAC HNAC SINGLE n 1.013 0.0120 0.877 0.0200 +6DR NAC HNAA SINGLE n 1.013 0.0120 0.877 0.0200 +6DR NAD HNAD SINGLE n 1.013 0.0120 0.875 0.0200 +6DR NAD HNAB SINGLE n 1.013 0.0120 0.875 0.0200 +6DR CAG HAG SINGLE n 1.085 0.0150 0.944 0.0200 +6DR CAH HAH SINGLE n 1.085 0.0150 0.944 0.0200 +6DR CAI HAI SINGLE n 1.085 0.0150 0.946 0.0200 +6DR CAJ HAJ SINGLE n 1.085 0.0150 0.946 0.0200 +6DR CAK HAK SINGLE n 1.085 0.0150 0.945 0.0190 +6DR CAL HAL SINGLE n 1.085 0.0150 0.944 0.0200 +6DR CAM HAM SINGLE n 1.085 0.0150 0.943 0.0173 +6DR CAN HAN SINGLE n 1.092 0.0100 0.981 0.0200 +6DR CAN HANA SINGLE n 1.092 0.0100 0.981 0.0200 +6DR CAO HAO SINGLE n 1.092 0.0100 0.981 0.0102 +6DR CAO HAOA SINGLE n 1.092 0.0100 0.981 0.0102 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -136,87 +190,88 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6DR C2 N1 C6 117.338 1.50 -6DR N1 C2 N3 124.155 1.50 -6DR N1 C2 NAC 117.794 1.50 -6DR N3 C2 NAC 118.051 1.50 -6DR C2 N3 C4 117.291 1.50 -6DR N3 C4 CAN 115.998 1.50 -6DR N3 C4 C5 120.348 1.50 -6DR CAN C4 C5 123.654 3.00 -6DR C4 C5 CAF 120.054 1.50 -6DR C4 C5 C6 119.892 1.50 -6DR CAF C5 C6 120.054 1.50 -6DR N1 C6 C5 120.975 1.50 -6DR N1 C6 NAD 117.395 1.55 -6DR C5 C6 NAD 121.629 1.50 -6DR CAN CAA HAA 109.510 1.50 -6DR CAN CAA HAAA 109.510 1.50 -6DR CAN CAA HAAB 109.510 1.50 -6DR HAA CAA HAAA 109.417 1.50 -6DR HAA CAA HAAB 109.417 1.50 -6DR HAAA CAA HAAB 109.417 1.50 -6DR OAS CAB HAB 109.428 1.50 -6DR OAS CAB HABA 109.428 1.50 -6DR OAS CAB HABB 109.428 1.50 -6DR HAB CAB HABA 109.509 1.50 -6DR HAB CAB HABB 109.509 1.50 -6DR HABA CAB HABB 109.509 1.50 -6DR C2 NAC HNAC 119.826 1.50 -6DR C2 NAC HNAA 119.826 1.50 -6DR HNAC NAC HNAA 120.348 1.96 -6DR C6 NAD HNAD 119.860 1.50 -6DR C6 NAD HNAB 119.860 1.50 -6DR HNAD NAD HNAB 120.280 1.85 -6DR CAO CAE CAF 180.000 3.00 -6DR C5 CAF CAE 176.822 1.59 -6DR CAI CAG NAP 123.770 1.50 -6DR CAI CAG HAG 118.343 1.50 -6DR NAP CAG HAG 117.887 1.50 -6DR NAP CAH CAJ 123.770 1.50 -6DR NAP CAH HAH 117.887 1.50 -6DR CAJ CAH HAH 118.343 1.50 -6DR CAG CAI CAV 119.674 1.50 -6DR CAG CAI HAI 119.966 1.50 -6DR CAV CAI HAI 120.360 1.50 -6DR CAH CAJ CAV 119.674 1.50 -6DR CAH CAJ HAJ 119.966 1.50 -6DR CAV CAJ HAJ 120.360 1.50 -6DR CAL CAK CAW 121.923 1.50 -6DR CAL CAK HAK 118.895 1.50 -6DR CAW CAK HAK 119.181 1.50 -6DR CAK CAL CAZ 120.113 1.50 -6DR CAK CAL HAL 119.927 1.50 -6DR CAZ CAL HAL 119.960 1.50 -6DR CAW CAM CAX 121.478 1.50 -6DR CAW CAM HAM 119.218 1.50 -6DR CAX CAM HAM 119.304 1.50 -6DR C4 CAN CAA 113.109 2.01 -6DR C4 CAN HAN 108.900 1.50 -6DR C4 CAN HANA 108.900 1.50 -6DR CAA CAN HAN 108.961 1.50 -6DR CAA CAN HANA 108.961 1.50 -6DR HAN CAN HANA 107.833 1.50 -6DR CAE CAO CAX 110.391 2.26 -6DR CAE CAO HAO 110.098 1.50 -6DR CAE CAO HAOA 110.098 1.50 -6DR CAX CAO HAO 108.985 1.50 -6DR CAX CAO HAOA 108.985 1.50 -6DR HAO CAO HAOA 107.820 1.50 -6DR CAG NAP CAH 116.528 1.50 -6DR CAB OAS CAZ 118.009 1.50 -6DR CAI CAV CAJ 116.585 1.50 -6DR CAI CAV CAW 121.708 1.50 -6DR CAJ CAV CAW 121.708 1.50 -6DR CAK CAW CAM 117.712 1.50 -6DR CAK CAW CAV 121.278 1.50 -6DR CAM CAW CAV 121.010 1.50 -6DR CAM CAX CAO 120.736 1.50 -6DR CAM CAX CAZ 118.132 1.50 -6DR CAO CAX CAZ 121.132 1.50 -6DR CAL CAZ OAS 124.006 1.50 -6DR CAL CAZ CAX 120.642 1.50 -6DR OAS CAZ CAX 115.353 1.50 +6DR C2 N1 C6 116.740 1.50 +6DR N1 C2 N3 125.941 1.50 +6DR N1 C2 NAC 116.812 1.50 +6DR N3 C2 NAC 117.248 1.50 +6DR C2 N3 C4 116.811 1.50 +6DR N3 C4 CAN 116.852 2.16 +6DR N3 C4 C5 120.490 1.50 +6DR CAN C4 C5 122.658 1.50 +6DR C4 C5 CAF 120.153 2.34 +6DR C4 C5 C6 119.549 2.35 +6DR CAF C5 C6 120.298 1.50 +6DR N1 C6 C5 120.470 1.50 +6DR N1 C6 NAD 117.095 1.50 +6DR C5 C6 NAD 122.435 1.50 +6DR CAN CAA HAA 109.516 1.50 +6DR CAN CAA HAAA 109.516 1.50 +6DR CAN CAA HAAB 109.516 1.50 +6DR HAA CAA HAAA 109.418 1.57 +6DR HAA CAA HAAB 109.418 1.57 +6DR HAAA CAA HAAB 109.418 1.57 +6DR OAS CAB HAB 109.437 1.50 +6DR OAS CAB HABA 109.437 1.50 +6DR OAS CAB HABB 109.437 1.50 +6DR HAB CAB HABA 109.501 1.55 +6DR HAB CAB HABB 109.501 1.55 +6DR HABA CAB HABB 109.501 1.55 +6DR C2 NAC HNAC 119.879 3.00 +6DR C2 NAC HNAA 119.879 3.00 +6DR HNAC NAC HNAA 120.242 3.00 +6DR C6 NAD HNAD 119.897 3.00 +6DR C6 NAD HNAB 119.897 3.00 +6DR HNAD NAD HNAB 120.206 3.00 +6DR CAO CAE CAF 180.000 3.00 +6DR C5 CAF CAE 180.000 3.00 +6DR CAI CAG NAP 123.691 1.50 +6DR CAI CAG HAG 118.318 1.65 +6DR NAP CAG HAG 117.991 1.50 +6DR NAP CAH CAJ 123.691 1.50 +6DR NAP CAH HAH 117.991 1.50 +6DR CAJ CAH HAH 118.318 1.65 +6DR CAG CAI CAV 119.648 1.50 +6DR CAG CAI HAI 120.042 1.50 +6DR CAV CAI HAI 120.311 1.50 +6DR CAH CAJ CAV 119.648 1.50 +6DR CAH CAJ HAJ 120.042 1.50 +6DR CAV CAJ HAJ 120.311 1.50 +6DR CAL CAK CAW 121.858 1.50 +6DR CAL CAK HAK 118.941 1.50 +6DR CAW CAK HAK 119.202 1.50 +6DR CAK CAL CAZ 120.008 1.50 +6DR CAK CAL HAL 119.995 1.50 +6DR CAZ CAL HAL 119.998 1.50 +6DR CAW CAM CAX 121.726 1.50 +6DR CAW CAM HAM 119.493 1.50 +6DR CAX CAM HAM 118.781 1.50 +6DR C4 CAN CAA 112.756 3.00 +6DR C4 CAN HAN 108.956 1.50 +6DR C4 CAN HANA 108.956 1.50 +6DR CAA CAN HAN 109.226 3.00 +6DR CAA CAN HANA 109.226 3.00 +6DR HAN CAN HANA 106.738 3.00 +6DR CAE CAO CAX 111.099 3.00 +6DR CAE CAO HAO 108.778 1.50 +6DR CAE CAO HAOA 108.778 1.50 +6DR CAX CAO HAO 109.100 1.50 +6DR CAX CAO HAOA 109.100 1.50 +6DR HAO CAO HAOA 108.071 1.50 +6DR CAG NAP CAH 116.670 2.24 +6DR CAB OAS CAZ 117.934 2.75 +6DR CAI CAV CAJ 116.652 1.51 +6DR CAI CAV CAW 121.674 1.50 +6DR CAJ CAV CAW 121.674 1.50 +6DR CAK CAW CAM 117.663 1.50 +6DR CAK CAW CAV 121.187 1.50 +6DR CAM CAW CAV 121.151 1.50 +6DR CAM CAX CAO 121.052 2.39 +6DR CAM CAX CAZ 118.191 1.50 +6DR CAO CAX CAZ 120.756 3.00 +6DR CAL CAZ OAS 124.037 1.50 +6DR CAL CAZ CAX 120.554 1.50 +6DR OAS CAZ CAX 115.409 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -227,100 +282,124 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6DR const_sp2_sp2_2 NAC C2 N1 C6 180.000 5.0 2 -6DR const_54 NAD C6 N1 C2 180.000 10.0 2 -6DR other_tor_3 CAO CAE CAF C5 180.000 10.0 1 -6DR sp3_sp3_14 CAF CAE CAO CAX 180.000 10.0 3 -6DR const_15 NAP CAG CAI CAV 0.000 10.0 2 -6DR const_55 CAI CAG NAP CAH 0.000 10.0 2 -6DR const_27 NAP CAH CAJ CAV 0.000 10.0 2 -6DR const_31 CAJ CAH NAP CAG 0.000 10.0 2 -6DR const_19 CAG CAI CAV CAJ 0.000 10.0 2 -6DR const_23 CAH CAJ CAV CAI 0.000 10.0 2 -6DR const_33 CAW CAK CAL CAZ 0.000 10.0 2 -6DR const_57 CAL CAK CAW CAM 0.000 10.0 2 -6DR const_38 CAK CAL CAZ OAS 180.000 10.0 2 -6DR const_49 CAX CAM CAW CAK 0.000 10.0 2 -6DR const_46 CAW CAM CAX CAO 180.000 10.0 2 -6DR const_sp2_sp2_4 NAC C2 N3 C4 180.000 5.0 2 -6DR sp2_sp2_1 N1 C2 NAC HNAC 180.000 5.0 2 -6DR sp2_sp3_8 CAM CAX CAO CAE -90.000 10.0 6 -6DR sp2_sp2_9 CAL CAZ OAS CAB 180.000 5.0 2 -6DR sp2_sp2_11 CAI CAV CAW CAK 180.000 5.0 2 -6DR const_44 CAO CAX CAZ OAS 0.000 10.0 2 -6DR const_sp2_sp2_6 CAN C4 N3 C2 180.000 5.0 2 -6DR sp2_sp3_2 N3 C4 CAN CAA -90.000 10.0 6 -6DR const_10 CAN C4 C5 CAF 0.000 10.0 2 -6DR other_tor_1 CAE CAF C5 C4 90.000 10.0 1 -6DR const_14 CAF C5 C6 NAD 0.000 10.0 2 -6DR sp2_sp2_7 N1 C6 NAD HNAD 0.000 5.0 2 -6DR sp3_sp3_1 HAA CAA CAN C4 180.000 10.0 3 -6DR sp3_sp3_11 HAB CAB OAS CAZ -60.000 10.0 3 +6DR const_0 NAC C2 N1 C6 180.000 0.0 1 +6DR const_1 NAD C6 N1 C2 180.000 0.0 1 +6DR const_2 NAP CAG CAI CAV 0.000 0.0 1 +6DR const_3 CAI CAG NAP CAH 0.000 0.0 1 +6DR const_4 NAP CAH CAJ CAV 0.000 0.0 1 +6DR const_5 CAJ CAH NAP CAG 0.000 0.0 1 +6DR const_6 CAG CAI CAV CAJ 0.000 0.0 1 +6DR const_7 CAH CAJ CAV CAI 0.000 0.0 1 +6DR const_8 CAW CAK CAL CAZ 0.000 0.0 1 +6DR const_9 CAL CAK CAW CAM 0.000 0.0 1 +6DR const_10 CAK CAL CAZ OAS 180.000 0.0 1 +6DR const_11 CAX CAM CAW CAK 0.000 0.0 1 +6DR const_12 CAW CAM CAX CAO 180.000 0.0 1 +6DR const_13 NAC C2 N3 C4 180.000 0.0 1 +6DR sp2_sp2_1 N1 C2 NAC HNAC 180.000 5.0 2 +6DR sp2_sp3_1 CAM CAX CAO CAE -90.000 20.0 6 +6DR sp2_sp2_2 CAL CAZ OAS CAB 180.000 5.0 2 +6DR sp2_sp2_3 CAI CAV CAW CAK 180.000 5.0 2 +6DR const_14 CAO CAX CAZ OAS 0.000 0.0 1 +6DR const_15 CAN C4 N3 C2 180.000 0.0 1 +6DR sp2_sp3_2 N3 C4 CAN CAA -90.000 20.0 6 +6DR const_16 CAN C4 C5 CAF 0.000 0.0 1 +6DR const_17 CAF C5 C6 NAD 0.000 0.0 1 +6DR sp2_sp2_4 N1 C6 NAD HNAD 0.000 5.0 2 +6DR sp3_sp3_1 HAA CAA CAN C4 180.000 10.0 3 +6DR sp2_sp3_3 HAB CAB OAS CAZ -60.000 20.0 3 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -6DR plan-1 C2 0.020 -6DR plan-1 C4 0.020 -6DR plan-1 C5 0.020 -6DR plan-1 C6 0.020 -6DR plan-1 CAF 0.020 -6DR plan-1 CAN 0.020 -6DR plan-1 N1 0.020 -6DR plan-1 N3 0.020 -6DR plan-1 NAC 0.020 -6DR plan-1 NAD 0.020 -6DR plan-2 CAG 0.020 -6DR plan-2 CAH 0.020 -6DR plan-2 CAI 0.020 -6DR plan-2 CAJ 0.020 -6DR plan-2 CAV 0.020 -6DR plan-2 CAW 0.020 -6DR plan-2 HAG 0.020 -6DR plan-2 HAH 0.020 -6DR plan-2 HAI 0.020 -6DR plan-2 HAJ 0.020 -6DR plan-2 NAP 0.020 -6DR plan-3 CAK 0.020 -6DR plan-3 CAL 0.020 -6DR plan-3 CAM 0.020 -6DR plan-3 CAO 0.020 -6DR plan-3 CAV 0.020 -6DR plan-3 CAW 0.020 -6DR plan-3 CAX 0.020 -6DR plan-3 CAZ 0.020 -6DR plan-3 HAK 0.020 -6DR plan-3 HAL 0.020 -6DR plan-3 HAM 0.020 -6DR plan-3 OAS 0.020 -6DR plan-4 C2 0.020 -6DR plan-4 HNAA 0.020 -6DR plan-4 HNAC 0.020 -6DR plan-4 NAC 0.020 -6DR plan-5 C6 0.020 -6DR plan-5 HNAB 0.020 -6DR plan-5 HNAD 0.020 -6DR plan-5 NAD 0.020 +6DR plan-1 C2 0.020 +6DR plan-1 C4 0.020 +6DR plan-1 C5 0.020 +6DR plan-1 C6 0.020 +6DR plan-1 CAF 0.020 +6DR plan-1 CAN 0.020 +6DR plan-1 N1 0.020 +6DR plan-1 N3 0.020 +6DR plan-1 NAC 0.020 +6DR plan-1 NAD 0.020 +6DR plan-2 CAG 0.020 +6DR plan-2 CAH 0.020 +6DR plan-2 CAI 0.020 +6DR plan-2 CAJ 0.020 +6DR plan-2 CAV 0.020 +6DR plan-2 CAW 0.020 +6DR plan-2 HAG 0.020 +6DR plan-2 HAH 0.020 +6DR plan-2 HAI 0.020 +6DR plan-2 HAJ 0.020 +6DR plan-2 NAP 0.020 +6DR plan-3 CAK 0.020 +6DR plan-3 CAL 0.020 +6DR plan-3 CAM 0.020 +6DR plan-3 CAO 0.020 +6DR plan-3 CAV 0.020 +6DR plan-3 CAW 0.020 +6DR plan-3 CAX 0.020 +6DR plan-3 CAZ 0.020 +6DR plan-3 HAK 0.020 +6DR plan-3 HAL 0.020 +6DR plan-3 HAM 0.020 +6DR plan-3 OAS 0.020 +6DR plan-4 C2 0.020 +6DR plan-4 HNAA 0.020 +6DR plan-4 HNAC 0.020 +6DR plan-4 NAC 0.020 +6DR plan-5 C6 0.020 +6DR plan-5 HNAB 0.020 +6DR plan-5 HNAD 0.020 +6DR plan-5 NAD 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6DR ring-1 N1 YES +6DR ring-1 C2 YES +6DR ring-1 N3 YES +6DR ring-1 C4 YES +6DR ring-1 C5 YES +6DR ring-1 C6 YES +6DR ring-2 CAG YES +6DR ring-2 CAH YES +6DR ring-2 CAI YES +6DR ring-2 CAJ YES +6DR ring-2 NAP YES +6DR ring-2 CAV YES +6DR ring-3 CAK YES +6DR ring-3 CAL YES +6DR ring-3 CAM YES +6DR ring-3 CAW YES +6DR ring-3 CAX YES +6DR ring-3 CAZ YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -6DR SMILES ACDLabs 12.01 n3c(c(C#CCc2cc(c1ccncc1)ccc2OC)c(nc3N)N)CC -6DR InChI InChI 1.03 InChI=1S/C21H21N5O/c1-3-18-17(20(22)26-21(23)25-18)6-4-5-16-13-15(7-8-19(16)27-2)14-9-11-24-12-10-14/h7-13H,3,5H2,1-2H3,(H4,22,23,25,26) -6DR InChIKey InChI 1.03 CZCHMGRCEXJPTP-UHFFFAOYSA-N -6DR SMILES_CANONICAL CACTVS 3.370 CCc1nc(N)nc(N)c1C#CCc2cc(ccc2OC)c3ccncc3 -6DR SMILES CACTVS 3.370 CCc1nc(N)nc(N)c1C#CCc2cc(ccc2OC)c3ccncc3 -6DR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3ccncc3 -6DR SMILES "OpenEye OEToolkits" 1.7.2 CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3ccncc3 +6DR SMILES ACDLabs 12.01 "n3c(c(C#CCc2cc(c1ccncc1)ccc2OC)c(nc3N)N)CC" +6DR InChI InChI 1.03 "InChI=1S/C21H21N5O/c1-3-18-17(20(22)26-21(23)25-18)6-4-5-16-13-15(7-8-19(16)27-2)14-9-11-24-12-10-14/h7-13H,3,5H2,1-2H3,(H4,22,23,25,26)" +6DR InChIKey InChI 1.03 CZCHMGRCEXJPTP-UHFFFAOYSA-N +6DR SMILES_CANONICAL CACTVS 3.370 "CCc1nc(N)nc(N)c1C#CCc2cc(ccc2OC)c3ccncc3" +6DR SMILES CACTVS 3.370 "CCc1nc(N)nc(N)c1C#CCc2cc(ccc2OC)c3ccncc3" +6DR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3ccncc3" +6DR SMILES "OpenEye OEToolkits" 1.7.2 "CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3ccncc3" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6DR acedrg 243 "dictionary generator" -6DR acedrg_database 11 "data source" -6DR rdkit 2017.03.2 "Chemoinformatics tool" -6DR refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6DR acedrg 326 "dictionary generator" +6DR acedrg_database 12 "data source" +6DR rdkit 2023.03.3 "Chemoinformatics tool" +6DR servalcat 0.4.120 'optimization tool' diff --git a/6/6E6.cif b/6/6E6.cif index 249b129ec..0d08c37f8 100644 --- a/6/6E6.cif +++ b/6/6E6.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,163 +7,235 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6E6 6E6 1-[(2R)-2,3-dihydroxypropyl]-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile NON-POLYMER 65 38 . -# +6E6 6E6 "1-[(2R)-2,3-dihydroxypropyl]-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile" NON-POLYMER 65 38 . + data_comp_6E6 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6E6 C4 C CR56 0 -10.671 -7.771 -11.675 -6E6 C5 C CR56 0 -10.707 -9.088 -12.219 -6E6 C6 C CR6 0 -11.833 -9.893 -11.904 -6E6 N1 N NRD6 0 -12.806 -9.371 -11.111 -6E6 N3 N NRD6 0 -11.656 -7.289 -10.891 -6E6 FAE F F 0 -6.221 -7.187 -11.953 -6E6 CBM C CT 0 -6.201 -8.191 -12.824 -6E6 FAF F F 0 -6.168 -9.321 -12.126 -6E6 FAG F F 0 -5.059 -8.107 -13.498 -6E6 CAU C CH2 0 -7.399 -8.143 -13.753 -6E6 CBB C CR5 0 -8.701 -8.296 -13.053 -6E6 SAZ S S2 0 -9.279 -7.006 -12.163 -6E6 CAN C CR15 0 -9.535 -9.355 -13.021 -6E6 C2 C CR16 0 -12.673 -8.117 -10.650 -6E6 NAY N NH1 0 -11.972 -11.172 -12.375 -6E6 CBI C CH1 0 -13.027 -12.101 -11.981 -6E6 CAQ C CH2 0 -13.146 -13.244 -12.973 -6E6 CAS C CH2 0 -14.187 -14.253 -12.515 -6E6 CAP C CH2 0 -12.801 -12.632 -10.576 -6E6 CAR C CH2 0 -13.841 -13.686 -10.211 -6E6 NBJ N NT 0 -13.868 -14.776 -11.186 -6E6 CAT C CH2 0 -14.813 -15.828 -10.783 -6E6 CBA C CR6 0 -14.580 -17.149 -11.477 -6E6 CAL C CR16 0 -15.502 -17.630 -12.400 -6E6 CAJ C CR16 0 -13.419 -17.905 -11.194 -6E6 CAK C CR16 0 -13.162 -19.119 -11.804 -6E6 CBH C CR56 0 -14.096 -19.590 -12.728 -6E6 CBE C CR56 0 -15.267 -18.860 -13.036 -6E6 CAM C CR15 0 -15.982 -19.625 -14.003 -6E6 CBC C CR5 0 -15.229 -20.794 -14.256 -6E6 CAH C CSP 0 -15.570 -21.838 -15.153 -6E6 NAA N NSP 0 -15.879 -22.682 -15.869 -6E6 NBK N NR5 0 -14.093 -20.758 -13.481 -6E6 CAV C CH2 0 -13.025 -21.758 -13.413 -6E6 CBL C CH1 0 -13.233 -22.745 -12.285 -6E6 OAD O OH1 0 -14.454 -23.455 -12.475 -6E6 CAO C CH2 0 -12.087 -23.730 -12.201 -6E6 OAB O OH1 0 -12.179 -24.534 -11.028 -6E6 H1 H H 0 -7.314 -8.853 -14.415 -6E6 H2 H H 0 -7.397 -7.294 -14.230 -6E6 H3 H H 0 -9.377 -10.171 -13.464 -6E6 H4 H H 0 -13.361 -7.792 -10.107 -6E6 H5 H H 0 -11.384 -11.453 -12.957 -6E6 H6 H H 0 -13.886 -11.620 -11.984 -6E6 H7 H H 0 -13.399 -12.887 -13.852 -6E6 H8 H H 0 -12.275 -13.689 -13.064 -6E6 H9 H H 0 -14.225 -14.984 -13.155 -6E6 H10 H H 0 -15.061 -13.827 -12.491 -6E6 H11 H H 0 -12.850 -11.889 -9.935 -6E6 H12 H H 0 -11.903 -13.024 -10.517 -6E6 H13 H H 0 -14.721 -13.271 -10.170 -6E6 H14 H H 0 -13.636 -14.043 -9.330 -6E6 H16 H H 0 -15.728 -15.523 -10.968 -6E6 H17 H H 0 -14.741 -15.972 -9.814 -6E6 H18 H H 0 -16.282 -17.136 -12.599 -6E6 H19 H H 0 -12.803 -17.575 -10.573 -6E6 H20 H H 0 -12.386 -19.607 -11.604 -6E6 H21 H H 0 -16.805 -19.386 -14.395 -6E6 H22 H H 0 -12.159 -21.296 -13.286 -6E6 H23 H H 0 -12.983 -22.248 -14.271 -6E6 H24 H H 0 -13.291 -22.249 -11.427 -6E6 H25 H H 0 -14.723 -23.754 -11.729 -6E6 H26 H H 0 -11.230 -23.239 -12.191 -6E6 H27 H H 0 -12.098 -24.316 -12.997 -6E6 H28 H H 0 -11.716 -25.232 -11.147 +6E6 C4 C1 C CR56 0 -10.817 -7.586 -11.794 +6E6 C5 C2 C CR56 0 -10.788 -8.914 -12.197 +6E6 C6 C3 C CR6 0 -11.892 -9.730 -11.823 +6E6 N1 N1 N N20 0 -12.886 -9.163 -11.100 +6E6 N3 N2 N N20 0 -11.816 -7.040 -11.079 +6E6 FAE F1 F F 0 -6.109 -7.981 -11.882 +6E6 CBM C4 C CT 0 -6.290 -8.639 -13.025 +6E6 FAF F2 F F 0 -6.465 -9.919 -12.700 +6E6 FAG F3 F F 0 -5.135 -8.573 -13.686 +6E6 CAU C5 C CH2 0 -7.432 -8.092 -13.822 +6E6 CBB C6 C CR5 0 -8.758 -8.167 -13.108 +6E6 SAZ S1 S S2 0 -9.413 -6.753 -12.332 +6E6 CAN C7 C CR15 0 -9.580 -9.228 -12.961 +6E6 C2 C8 C CR16 0 -12.805 -7.867 -10.769 +6E6 NAY N3 N NH1 0 -11.978 -11.055 -12.156 +6E6 CBI C9 C CH1 0 -13.044 -12.012 -11.853 +6E6 CAQ C10 C CH2 0 -13.201 -13.091 -12.925 +6E6 CAS C11 C CH2 0 -14.213 -14.155 -12.507 +6E6 CAP C12 C CH2 0 -12.784 -12.625 -10.479 +6E6 CAR C13 C CH2 0 -13.808 -13.703 -10.139 +6E6 NBJ N4 N N30 0 -13.890 -14.738 -11.189 +6E6 CAT C14 C CH2 0 -14.818 -15.834 -10.817 +6E6 CBA C15 C CR6 0 -14.537 -17.152 -11.495 +6E6 CAL C16 C CR16 0 -15.377 -17.635 -12.488 +6E6 CAJ C17 C CR16 0 -13.416 -17.906 -11.117 +6E6 CAK C18 C CR16 0 -13.112 -19.116 -11.699 +6E6 CBH C19 C CR56 0 -13.965 -19.586 -12.697 +6E6 CBE C20 C CR56 0 -15.101 -18.857 -13.101 +6E6 CAM C21 C CR15 0 -15.730 -19.622 -14.122 +6E6 CBC C22 C CR5 0 -14.995 -20.770 -14.319 +6E6 CAH C23 C CSP 0 -15.300 -21.794 -15.256 +6E6 NAA N5 N NSP 0 -15.545 -22.616 -16.009 +6E6 NBK N6 N NH0 0 -13.909 -20.761 -13.452 +6E6 CAV C24 C CH2 0 -12.883 -21.803 -13.343 +6E6 CBL C25 C CH1 0 -13.214 -22.828 -12.259 +6E6 OAD O1 O OH1 0 -14.419 -23.492 -12.636 +6E6 CAO C26 C CH2 0 -12.109 -23.846 -12.026 +6E6 OAB O2 O OH1 0 -12.410 -24.689 -10.920 +6E6 H1 H1 H H 0 -7.244 -7.151 -14.044 +6E6 H2 H2 H H 0 -7.500 -8.593 -14.667 +6E6 H3 H3 H H 0 -9.378 -10.063 -13.317 +6E6 H4 H4 H H 0 -13.521 -7.517 -10.268 +6E6 H5 H5 H H 0 -11.299 -11.382 -12.592 +6E6 H6 H6 H H 0 -13.898 -11.519 -11.806 +6E6 H7 H7 H H 0 -13.497 -12.671 -13.767 +6E6 H8 H8 H H 0 -12.327 -13.516 -13.090 +6E6 H9 H9 H H 0 -14.217 -14.859 -13.181 +6E6 H10 H10 H H 0 -15.107 -13.759 -12.485 +6E6 H11 H11 H H 0 -12.819 -11.913 -9.797 +6E6 H12 H12 H H 0 -11.879 -13.015 -10.463 +6E6 H13 H13 H H 0 -13.550 -14.117 -9.294 +6E6 H14 H14 H H 0 -14.685 -13.288 -10.012 +6E6 H16 H16 H H 0 -14.783 -15.977 -9.845 +6E6 H17 H17 H H 0 -15.743 -15.557 -11.005 +6E6 H18 H18 H H 0 -16.134 -17.137 -12.750 +6E6 H19 H19 H H 0 -12.851 -17.576 -10.444 +6E6 H20 H20 H H 0 -12.349 -19.607 -11.428 +6E6 H21 H21 H H 0 -16.513 -19.392 -14.586 +6E6 H22 H22 H H 0 -12.024 -21.382 -13.142 +6E6 H23 H23 H H 0 -12.795 -22.258 -14.203 +6E6 H24 H24 H H 0 -13.385 -22.348 -11.406 +6E6 H25 H25 H H 0 -14.743 -23.948 -11.974 +6E6 H26 H26 H H 0 -11.260 -23.381 -11.851 +6E6 H27 H27 H H 0 -11.997 -24.400 -12.831 +6E6 H28 H28 H H 0 -11.775 -25.239 -10.815 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6E6 C4 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a]){1|C<4>,1|N<2>,1|N<3>,2|H<1>} +6E6 C5 C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]H)(C[6a]N[6a]N){1|C<3>,1|C<4>} +6E6 C6 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NC[6]H){1|C<3>,1|N<2>,1|S<2>,2|H<1>} +6E6 N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){2|C<3>} +6E6 N3 N[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]N[6a]H){3|C<3>} +6E6 FAE F(CCFF) +6E6 CBM C(CC[5a]HH)(F)3 +6E6 FAF F(CCFF) +6E6 FAG F(CCFF) +6E6 CAU C(C[5a]C[5a]S[5a])(CF3)(H)2 +6E6 CBB C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){1|C<3>,1|N<2>} +6E6 SAZ S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|H<1>,2|C<3>} +6E6 CAN C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|N<3>,2|N<2>} +6E6 C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,1|N<3>,1|S<2>} +6E6 NAY N(C[6a]C[5a,6a]N[6a])(C[6]C[6]2H)(H) +6E6 CBI C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|N<3>,4|H<1>} +6E6 CAQ C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +6E6 CAS C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +6E6 CAP C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +6E6 CAR C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +6E6 NBJ N[6](C[6]C[6]HH)2(CC[6a]HH){1|C<4>,4|H<1>} +6E6 CAT C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +6E6 CBA C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CN[6]HH){1|H<1>,2|C<3>} +6E6 CAL C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(H){1|N<3>,2|C<3>,2|H<1>} +6E6 CAJ C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<3>} +6E6 CAK C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){2|C<4>,3|C<3>} +6E6 CBH C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<2>,1|C<3>,3|H<1>} +6E6 CBE C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +6E6 CAM C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,2|C<3>} +6E6 CBC C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CN){2|C<3>} +6E6 CAH C(C[5a]C[5a]N[5a])(N) +6E6 NAA N(CC[5a]) +6E6 NBK N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){2|C<3>,2|H<1>} +6E6 CAV C(N[5a]C[5a,6a]C[5a])(CCHO)(H)2 +6E6 CBL C(CN[5a]HH)(CHHO)(OH)(H) +6E6 OAD O(CCCH)(H) +6E6 CAO C(CCHO)(OH)(H)2 +6E6 OAB O(CCHH)(H) +6E6 H1 H(CC[5a]CH) +6E6 H2 H(CC[5a]CH) +6E6 H3 H(C[5a]C[5a,6a]C[5a]) +6E6 H4 H(C[6a]N[6a]2) +6E6 H5 H(NC[6a]C[6]) +6E6 H6 H(C[6]C[6]2N) +6E6 H7 H(C[6]C[6]2H) +6E6 H8 H(C[6]C[6]2H) +6E6 H9 H(C[6]C[6]N[6]H) +6E6 H10 H(C[6]C[6]N[6]H) +6E6 H11 H(C[6]C[6]2H) +6E6 H12 H(C[6]C[6]2H) +6E6 H13 H(C[6]C[6]N[6]H) +6E6 H14 H(C[6]C[6]N[6]H) +6E6 H16 H(CC[6a]N[6]H) +6E6 H17 H(CC[6a]N[6]H) +6E6 H18 H(C[6a]C[5a,6a]C[6a]) +6E6 H19 H(C[6a]C[6a]2) +6E6 H20 H(C[6a]C[5a,6a]C[6a]) +6E6 H21 H(C[5a]C[5a,6a]C[5a]) +6E6 H22 H(CN[5a]CH) +6E6 H23 H(CN[5a]CH) +6E6 H24 H(CCCO) +6E6 H25 H(OC) +6E6 H26 H(CCHO) +6E6 H27 H(CCHO) +6E6 H28 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6E6 CAH NAA TRIPLE n 1.149 0.0200 1.149 0.0200 -6E6 CBC CAH SINGLE n 1.417 0.0100 1.417 0.0100 -6E6 NBK CAV SINGLE n 1.462 0.0100 1.462 0.0100 -6E6 CAV CBL SINGLE n 1.512 0.0200 1.512 0.0200 -6E6 CBC NBK SINGLE y 1.371 0.0118 1.371 0.0118 -6E6 CAM CBC DOUBLE y 1.417 0.0200 1.417 0.0200 -6E6 CBH NBK SINGLE y 1.385 0.0120 1.385 0.0120 -6E6 CAU CBB SINGLE n 1.486 0.0100 1.486 0.0100 -6E6 CBM CAU SINGLE n 1.515 0.0200 1.515 0.0200 -6E6 CBE CAM SINGLE y 1.429 0.0113 1.429 0.0113 -6E6 CBB SAZ SINGLE y 1.695 0.0200 1.695 0.0200 -6E6 CBB CAN DOUBLE y 1.338 0.0151 1.338 0.0151 -6E6 C4 SAZ SINGLE y 1.695 0.0200 1.695 0.0200 -6E6 CBL CAO SINGLE n 1.514 0.0100 1.514 0.0100 -6E6 CAO OAB SINGLE n 1.425 0.0100 1.425 0.0100 -6E6 CBH CBE SINGLE y 1.412 0.0100 1.412 0.0100 -6E6 CAK CBH DOUBLE y 1.392 0.0100 1.392 0.0100 -6E6 C5 CAN SINGLE y 1.432 0.0110 1.432 0.0110 -6E6 CAL CBE DOUBLE y 1.402 0.0100 1.402 0.0100 -6E6 CBL OAD SINGLE n 1.424 0.0199 1.424 0.0199 -6E6 CAQ CAS SINGLE n 1.517 0.0183 1.517 0.0183 -6E6 CBI CAQ SINGLE n 1.517 0.0100 1.517 0.0100 -6E6 C4 C5 DOUBLE y 1.401 0.0200 1.401 0.0200 -6E6 C4 N3 SINGLE y 1.338 0.0176 1.338 0.0176 -6E6 CBM FAG SINGLE n 1.329 0.0135 1.329 0.0135 -6E6 C5 C6 SINGLE y 1.414 0.0103 1.414 0.0103 -6E6 CAS NBJ SINGLE n 1.458 0.0100 1.458 0.0100 -6E6 N3 C2 DOUBLE y 1.330 0.0100 1.330 0.0100 -6E6 CAJ CAK SINGLE y 1.378 0.0100 1.378 0.0100 -6E6 FAE CBM SINGLE n 1.329 0.0135 1.329 0.0135 -6E6 CBM FAF SINGLE n 1.329 0.0135 1.329 0.0135 -6E6 C6 NAY SINGLE n 1.351 0.0200 1.351 0.0200 -6E6 C6 N1 DOUBLE y 1.353 0.0100 1.353 0.0100 -6E6 CBA CAL SINGLE y 1.387 0.0100 1.387 0.0100 -6E6 NAY CBI SINGLE n 1.457 0.0100 1.457 0.0100 -6E6 N1 C2 SINGLE y 1.339 0.0100 1.339 0.0100 -6E6 CBI CAP SINGLE n 1.517 0.0100 1.517 0.0100 -6E6 CBA CAJ DOUBLE y 1.398 0.0200 1.398 0.0200 -6E6 CAT CBA SINGLE n 1.509 0.0100 1.509 0.0100 -6E6 NBJ CAT SINGLE n 1.465 0.0100 1.465 0.0100 -6E6 CAR NBJ SINGLE n 1.458 0.0100 1.458 0.0100 -6E6 CAP CAR SINGLE n 1.517 0.0183 1.517 0.0183 -6E6 CAU H1 SINGLE n 1.089 0.0100 0.974 0.0100 -6E6 CAU H2 SINGLE n 1.089 0.0100 0.974 0.0100 -6E6 CAN H3 SINGLE n 1.082 0.0130 0.942 0.0149 -6E6 C2 H4 SINGLE n 1.082 0.0130 0.935 0.0100 -6E6 NAY H5 SINGLE n 1.016 0.0100 0.873 0.0200 -6E6 CBI H6 SINGLE n 1.089 0.0100 0.985 0.0100 -6E6 CAQ H7 SINGLE n 1.089 0.0100 0.982 0.0100 -6E6 CAQ H8 SINGLE n 1.089 0.0100 0.982 0.0100 -6E6 CAS H9 SINGLE n 1.089 0.0100 0.973 0.0129 -6E6 CAS H10 SINGLE n 1.089 0.0100 0.973 0.0129 -6E6 CAP H11 SINGLE n 1.089 0.0100 0.982 0.0100 -6E6 CAP H12 SINGLE n 1.089 0.0100 0.982 0.0100 -6E6 CAR H13 SINGLE n 1.089 0.0100 0.973 0.0129 -6E6 CAR H14 SINGLE n 1.089 0.0100 0.973 0.0129 -6E6 CAT H16 SINGLE n 1.089 0.0100 0.982 0.0103 -6E6 CAT H17 SINGLE n 1.089 0.0100 0.982 0.0103 -6E6 CAL H18 SINGLE n 1.082 0.0130 0.944 0.0100 -6E6 CAJ H19 SINGLE n 1.082 0.0130 0.935 0.0103 -6E6 CAK H20 SINGLE n 1.082 0.0130 0.938 0.0185 -6E6 CAM H21 SINGLE n 1.082 0.0130 0.942 0.0152 -6E6 CAV H22 SINGLE n 1.089 0.0100 0.990 0.0100 -6E6 CAV H23 SINGLE n 1.089 0.0100 0.990 0.0100 -6E6 CBL H24 SINGLE n 1.089 0.0100 0.992 0.0184 -6E6 OAD H25 SINGLE n 0.970 0.0120 0.848 0.0200 -6E6 CAO H26 SINGLE n 1.089 0.0100 0.988 0.0200 -6E6 CAO H27 SINGLE n 1.089 0.0100 0.988 0.0200 -6E6 OAB H28 SINGLE n 0.970 0.0120 0.846 0.0200 +6E6 CAH NAA TRIPLE n 1.141 0.0100 1.141 0.0100 +6E6 CBC CAH SINGLE n 1.421 0.0100 1.421 0.0100 +6E6 NBK CAV SINGLE n 1.463 0.0100 1.463 0.0100 +6E6 CAV CBL SINGLE n 1.520 0.0161 1.520 0.0161 +6E6 CBC NBK SINGLE y 1.384 0.0131 1.384 0.0131 +6E6 CAM CBC DOUBLE y 1.376 0.0147 1.376 0.0147 +6E6 CBH NBK SINGLE y 1.390 0.0156 1.390 0.0156 +6E6 CAU CBB SINGLE n 1.508 0.0173 1.508 0.0173 +6E6 CBM CAU SINGLE n 1.496 0.0100 1.496 0.0100 +6E6 CBE CAM SINGLE y 1.427 0.0178 1.427 0.0178 +6E6 CBB SAZ SINGLE y 1.743 0.0100 1.743 0.0100 +6E6 CBB CAN DOUBLE y 1.348 0.0100 1.348 0.0100 +6E6 C4 SAZ SINGLE y 1.723 0.0100 1.723 0.0100 +6E6 CBL CAO SINGLE n 1.516 0.0103 1.516 0.0103 +6E6 CAO OAB SINGLE n 1.424 0.0117 1.424 0.0117 +6E6 CBH CBE SINGLE y 1.410 0.0100 1.410 0.0100 +6E6 CAK CBH DOUBLE y 1.393 0.0100 1.393 0.0100 +6E6 C5 CAN SINGLE y 1.443 0.0200 1.443 0.0200 +6E6 CAL CBE DOUBLE y 1.396 0.0137 1.396 0.0137 +6E6 CBL OAD SINGLE n 1.423 0.0129 1.423 0.0129 +6E6 CAQ CAS SINGLE n 1.520 0.0101 1.520 0.0101 +6E6 CBI CAQ SINGLE n 1.518 0.0127 1.518 0.0127 +6E6 C4 C5 DOUBLE y 1.388 0.0127 1.388 0.0127 +6E6 C4 N3 SINGLE y 1.348 0.0128 1.348 0.0128 +6E6 CBM FAG SINGLE n 1.332 0.0100 1.332 0.0100 +6E6 C5 C6 SINGLE y 1.420 0.0104 1.420 0.0104 +6E6 CAS NBJ SINGLE n 1.460 0.0100 1.460 0.0100 +6E6 N3 C2 DOUBLE y 1.327 0.0100 1.327 0.0100 +6E6 CAJ CAK SINGLE y 1.377 0.0103 1.377 0.0103 +6E6 FAE CBM SINGLE n 1.332 0.0100 1.332 0.0100 +6E6 CBM FAF SINGLE n 1.332 0.0100 1.332 0.0100 +6E6 C6 NAY SINGLE n 1.345 0.0188 1.345 0.0188 +6E6 C6 N1 DOUBLE y 1.349 0.0100 1.349 0.0100 +6E6 CBA CAL SINGLE y 1.386 0.0100 1.386 0.0100 +6E6 NAY CBI SINGLE n 1.458 0.0107 1.458 0.0107 +6E6 N1 C2 SINGLE y 1.339 0.0100 1.339 0.0100 +6E6 CBI CAP SINGLE n 1.518 0.0127 1.518 0.0127 +6E6 CBA CAJ DOUBLE y 1.402 0.0114 1.402 0.0114 +6E6 CAT CBA SINGLE n 1.505 0.0100 1.505 0.0100 +6E6 NBJ CAT SINGLE n 1.467 0.0103 1.467 0.0103 +6E6 CAR NBJ SINGLE n 1.460 0.0100 1.460 0.0100 +6E6 CAP CAR SINGLE n 1.520 0.0101 1.520 0.0101 +6E6 CAU H1 SINGLE n 1.092 0.0100 0.985 0.0142 +6E6 CAU H2 SINGLE n 1.092 0.0100 0.985 0.0142 +6E6 CAN H3 SINGLE n 1.085 0.0150 0.930 0.0100 +6E6 C2 H4 SINGLE n 1.085 0.0150 0.942 0.0105 +6E6 NAY H5 SINGLE n 1.013 0.0120 0.869 0.0200 +6E6 CBI H6 SINGLE n 1.092 0.0100 0.987 0.0100 +6E6 CAQ H7 SINGLE n 1.092 0.0100 0.986 0.0100 +6E6 CAQ H8 SINGLE n 1.092 0.0100 0.986 0.0100 +6E6 CAS H9 SINGLE n 1.092 0.0100 0.973 0.0187 +6E6 CAS H10 SINGLE n 1.092 0.0100 0.973 0.0187 +6E6 CAP H11 SINGLE n 1.092 0.0100 0.986 0.0100 +6E6 CAP H12 SINGLE n 1.092 0.0100 0.986 0.0100 +6E6 CAR H13 SINGLE n 1.092 0.0100 0.973 0.0187 +6E6 CAR H14 SINGLE n 1.092 0.0100 0.973 0.0187 +6E6 CAT H16 SINGLE n 1.092 0.0100 0.982 0.0141 +6E6 CAT H17 SINGLE n 1.092 0.0100 0.982 0.0141 +6E6 CAL H18 SINGLE n 1.085 0.0150 0.943 0.0100 +6E6 CAJ H19 SINGLE n 1.085 0.0150 0.938 0.0104 +6E6 CAK H20 SINGLE n 1.085 0.0150 0.947 0.0200 +6E6 CAM H21 SINGLE n 1.085 0.0150 0.939 0.0100 +6E6 CAV H22 SINGLE n 1.092 0.0100 0.977 0.0126 +6E6 CAV H23 SINGLE n 1.092 0.0100 0.977 0.0126 +6E6 CBL H24 SINGLE n 1.092 0.0100 0.994 0.0200 +6E6 OAD H25 SINGLE n 0.972 0.0180 0.864 0.0200 +6E6 CAO H26 SINGLE n 1.092 0.0100 0.983 0.0103 +6E6 CAO H27 SINGLE n 1.092 0.0100 0.983 0.0103 +6E6 OAB H28 SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -172,129 +243,130 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6E6 SAZ C4 C5 108.558 3.00 -6E6 SAZ C4 N3 129.030 3.00 -6E6 C5 C4 N3 122.412 2.68 -6E6 CAN C5 C4 107.004 1.50 -6E6 CAN C5 C6 134.556 2.40 -6E6 C4 C5 C6 118.440 1.50 -6E6 C5 C6 NAY 123.074 2.29 -6E6 C5 C6 N1 118.749 1.50 -6E6 NAY C6 N1 118.177 1.88 -6E6 C6 N1 C2 118.322 1.50 -6E6 C4 N3 C2 115.778 1.50 -6E6 CAU CBM FAG 111.267 1.50 -6E6 CAU CBM FAE 111.267 1.50 -6E6 CAU CBM FAF 111.267 1.50 -6E6 FAG CBM FAE 107.197 1.50 -6E6 FAG CBM FAF 107.197 1.50 -6E6 FAE CBM FAF 107.197 1.50 -6E6 CBB CAU CBM 113.284 1.50 -6E6 CBB CAU H1 108.883 1.50 -6E6 CBB CAU H2 108.883 1.50 -6E6 CBM CAU H1 109.072 1.50 -6E6 CBM CAU H2 109.072 1.50 -6E6 H1 CAU H2 107.724 1.50 -6E6 CAU CBB SAZ 120.145 3.00 -6E6 CAU CBB CAN 131.297 2.41 -6E6 SAZ CBB CAN 108.558 3.00 -6E6 CBB SAZ C4 108.558 3.00 -6E6 CBB CAN C5 107.321 1.50 -6E6 CBB CAN H3 126.613 1.50 -6E6 C5 CAN H3 126.066 1.50 -6E6 N3 C2 N1 126.299 1.50 -6E6 N3 C2 H4 116.871 1.50 -6E6 N1 C2 H4 116.831 1.50 -6E6 C6 NAY CBI 123.034 2.33 -6E6 C6 NAY H5 118.342 1.52 -6E6 CBI NAY H5 118.624 1.57 -6E6 CAQ CBI NAY 111.209 2.04 -6E6 CAQ CBI CAP 110.769 1.50 -6E6 CAQ CBI H6 107.655 1.50 -6E6 NAY CBI CAP 111.209 2.04 -6E6 NAY CBI H6 108.206 1.50 -6E6 CAP CBI H6 107.655 1.50 -6E6 CAS CAQ CBI 110.795 1.50 -6E6 CAS CAQ H7 109.507 1.50 -6E6 CAS CAQ H8 109.507 1.50 -6E6 CBI CAQ H7 109.341 1.50 -6E6 CBI CAQ H8 109.341 1.50 -6E6 H7 CAQ H8 108.048 1.50 -6E6 CAQ CAS NBJ 111.032 1.50 -6E6 CAQ CAS H9 109.494 1.50 -6E6 CAQ CAS H10 109.494 1.50 -6E6 NBJ CAS H9 109.373 1.50 -6E6 NBJ CAS H10 109.373 1.50 -6E6 H9 CAS H10 108.159 1.50 -6E6 CBI CAP CAR 110.795 1.50 -6E6 CBI CAP H11 109.341 1.50 -6E6 CBI CAP H12 109.341 1.50 -6E6 CAR CAP H11 109.507 1.50 -6E6 CAR CAP H12 109.507 1.50 -6E6 H11 CAP H12 108.048 1.50 -6E6 NBJ CAR CAP 111.032 1.50 -6E6 NBJ CAR H13 109.373 1.50 -6E6 NBJ CAR H14 109.373 1.50 -6E6 CAP CAR H13 109.494 1.50 -6E6 CAP CAR H14 109.494 1.50 -6E6 H13 CAR H14 108.159 1.50 -6E6 CAS NBJ CAT 110.624 1.50 -6E6 CAS NBJ CAR 109.879 1.50 -6E6 CAT NBJ CAR 110.624 1.50 -6E6 CBA CAT NBJ 113.178 1.54 -6E6 CBA CAT H16 109.072 1.50 -6E6 CBA CAT H17 109.072 1.50 -6E6 NBJ CAT H16 108.958 1.50 -6E6 NBJ CAT H17 108.958 1.50 -6E6 H16 CAT H17 107.841 1.50 -6E6 CAL CBA CAJ 119.602 1.50 -6E6 CAL CBA CAT 120.161 1.50 -6E6 CAJ CBA CAT 120.238 1.50 -6E6 CBE CAL CBA 119.484 1.50 -6E6 CBE CAL H18 120.158 1.50 -6E6 CBA CAL H18 120.359 1.50 -6E6 CAK CAJ CBA 122.017 1.50 -6E6 CAK CAJ H19 118.810 1.50 -6E6 CBA CAJ H19 119.173 1.50 -6E6 CBH CAK CAJ 117.319 1.50 -6E6 CBH CAK H20 121.330 1.50 -6E6 CAJ CAK H20 121.351 1.50 -6E6 NBK CBH CBE 108.340 1.50 -6E6 NBK CBH CAK 129.488 1.50 -6E6 CBE CBH CAK 122.172 1.50 -6E6 CAM CBE CBH 107.221 1.50 -6E6 CAM CBE CAL 133.372 1.50 -6E6 CBH CBE CAL 119.407 1.50 -6E6 CBC CAM CBE 108.023 1.50 -6E6 CBC CAM H21 126.532 1.50 -6E6 CBE CAM H21 125.445 1.50 -6E6 CAH CBC NBK 124.574 1.50 -6E6 CAH CBC CAM 127.203 2.24 -6E6 NBK CBC CAM 108.224 1.50 -6E6 NAA CAH CBC 178.257 1.50 -6E6 CAV NBK CBC 127.871 1.50 -6E6 CAV NBK CBH 123.937 1.70 -6E6 CBC NBK CBH 108.192 2.36 -6E6 NBK CAV CBL 112.232 1.50 -6E6 NBK CAV H22 108.820 1.50 -6E6 NBK CAV H23 108.820 1.50 -6E6 CBL CAV H22 109.255 1.50 -6E6 CBL CAV H23 109.255 1.50 -6E6 H22 CAV H23 107.991 1.50 -6E6 CAV CBL CAO 111.094 2.85 -6E6 CAV CBL OAD 109.670 2.62 -6E6 CAV CBL H24 108.989 1.50 -6E6 CAO CBL OAD 109.314 1.96 -6E6 CAO CBL H24 108.656 1.50 -6E6 OAD CBL H24 108.183 1.96 -6E6 CBL OAD H25 109.265 3.00 -6E6 CBL CAO OAB 111.469 1.50 -6E6 CBL CAO H26 109.582 1.50 -6E6 CBL CAO H27 109.582 1.50 -6E6 OAB CAO H26 109.268 1.50 -6E6 OAB CAO H27 109.268 1.50 -6E6 H26 CAO H27 108.313 1.50 -6E6 CAO OAB H28 108.280 3.00 +6E6 SAZ C4 C5 111.201 1.50 +6E6 SAZ C4 N3 124.785 1.50 +6E6 C5 C4 N3 124.014 1.50 +6E6 CAN C5 C4 110.837 1.50 +6E6 CAN C5 C6 131.283 3.00 +6E6 C4 C5 C6 117.880 3.00 +6E6 C5 C6 NAY 123.446 1.50 +6E6 C5 C6 N1 118.512 1.50 +6E6 NAY C6 N1 118.042 3.00 +6E6 C6 N1 C2 118.064 1.50 +6E6 C4 N3 C2 115.626 1.50 +6E6 CAU CBM FAG 112.529 1.50 +6E6 CAU CBM FAE 112.529 1.50 +6E6 CAU CBM FAF 112.529 1.50 +6E6 FAG CBM FAE 106.564 1.50 +6E6 FAG CBM FAF 106.564 1.50 +6E6 FAE CBM FAF 106.564 1.50 +6E6 CBB CAU CBM 113.837 3.00 +6E6 CBB CAU H1 108.766 1.50 +6E6 CBB CAU H2 108.766 1.50 +6E6 CBM CAU H1 108.886 1.50 +6E6 CBM CAU H2 108.886 1.50 +6E6 H1 CAU H2 107.743 1.50 +6E6 CAU CBB SAZ 120.132 1.50 +6E6 CAU CBB CAN 128.850 1.68 +6E6 SAZ CBB CAN 111.018 1.50 +6E6 CBB SAZ C4 95.594 1.50 +6E6 CBB CAN C5 111.350 1.50 +6E6 CBB CAN H3 122.946 1.50 +6E6 C5 CAN H3 125.704 1.50 +6E6 N3 C2 N1 125.904 1.50 +6E6 N3 C2 H4 117.524 1.50 +6E6 N1 C2 H4 116.572 1.50 +6E6 C6 NAY CBI 124.983 2.63 +6E6 C6 NAY H5 117.696 3.00 +6E6 CBI NAY H5 117.320 3.00 +6E6 CAQ CBI NAY 110.857 3.00 +6E6 CAQ CBI CAP 110.630 1.50 +6E6 CAQ CBI H6 107.760 1.78 +6E6 NAY CBI CAP 110.857 3.00 +6E6 NAY CBI H6 108.403 1.50 +6E6 CAP CBI H6 107.760 1.78 +6E6 CAS CAQ CBI 110.411 1.50 +6E6 CAS CAQ H7 109.588 1.50 +6E6 CAS CAQ H8 109.588 1.50 +6E6 CBI CAQ H7 109.327 1.50 +6E6 CBI CAQ H8 109.327 1.50 +6E6 H7 CAQ H8 108.077 1.50 +6E6 CAQ CAS NBJ 110.962 1.50 +6E6 CAQ CAS H9 109.461 1.50 +6E6 CAQ CAS H10 109.461 1.50 +6E6 NBJ CAS H9 109.362 1.50 +6E6 NBJ CAS H10 109.362 1.50 +6E6 H9 CAS H10 108.220 1.50 +6E6 CBI CAP CAR 110.411 1.50 +6E6 CBI CAP H11 109.327 1.50 +6E6 CBI CAP H12 109.327 1.50 +6E6 CAR CAP H11 109.588 1.50 +6E6 CAR CAP H12 109.588 1.50 +6E6 H11 CAP H12 108.077 1.50 +6E6 NBJ CAR CAP 110.962 1.50 +6E6 NBJ CAR H13 109.362 1.50 +6E6 NBJ CAR H14 109.362 1.50 +6E6 CAP CAR H13 109.461 1.50 +6E6 CAP CAR H14 109.461 1.50 +6E6 H13 CAR H14 108.220 1.50 +6E6 CAS NBJ CAT 110.531 1.50 +6E6 CAS NBJ CAR 109.985 1.50 +6E6 CAT NBJ CAR 110.531 1.50 +6E6 CBA CAT NBJ 113.238 2.34 +6E6 CBA CAT H16 109.180 1.50 +6E6 CBA CAT H17 109.180 1.50 +6E6 NBJ CAT H16 108.907 1.50 +6E6 NBJ CAT H17 108.907 1.50 +6E6 H16 CAT H17 107.874 3.00 +6E6 CAL CBA CAJ 119.328 1.50 +6E6 CAL CBA CAT 120.330 2.17 +6E6 CAJ CBA CAT 120.342 1.75 +6E6 CBE CAL CBA 119.681 1.50 +6E6 CBE CAL H18 120.117 1.50 +6E6 CBA CAL H18 120.202 1.50 +6E6 CAK CAJ CBA 122.140 1.50 +6E6 CAK CAJ H19 118.710 1.50 +6E6 CBA CAJ H19 119.149 1.50 +6E6 CBH CAK CAJ 117.696 1.50 +6E6 CBH CAK H20 121.198 1.50 +6E6 CAJ CAK H20 121.106 1.50 +6E6 NBK CBH CBE 108.665 1.50 +6E6 NBK CBH CAK 129.055 1.50 +6E6 CBE CBH CAK 122.280 1.50 +6E6 CAM CBE CBH 106.943 1.50 +6E6 CAM CBE CAL 134.183 3.00 +6E6 CBH CBE CAL 118.874 1.50 +6E6 CBC CAM CBE 107.947 3.00 +6E6 CBC CAM H21 125.646 3.00 +6E6 CBE CAM H21 126.407 1.50 +6E6 CAH CBC NBK 124.481 2.96 +6E6 CAH CBC CAM 127.357 3.00 +6E6 NBK CBC CAM 108.162 1.50 +6E6 NAA CAH CBC 180.000 3.00 +6E6 CAV NBK CBC 127.306 2.97 +6E6 CAV NBK CBH 124.410 2.75 +6E6 CBC NBK CBH 108.284 1.50 +6E6 NBK CAV CBL 111.876 3.00 +6E6 NBK CAV H22 108.839 1.50 +6E6 NBK CAV H23 108.839 1.50 +6E6 CBL CAV H22 109.208 1.50 +6E6 CBL CAV H23 109.208 1.50 +6E6 H22 CAV H23 107.849 1.50 +6E6 CAV CBL CAO 111.047 3.00 +6E6 CAV CBL OAD 109.263 3.00 +6E6 CAV CBL H24 108.879 1.50 +6E6 CAO CBL OAD 109.162 3.00 +6E6 CAO CBL H24 108.615 1.79 +6E6 OAD CBL H24 108.176 3.00 +6E6 CBL OAD H25 109.126 3.00 +6E6 CBL CAO OAB 111.540 1.86 +6E6 CBL CAO H26 109.594 1.50 +6E6 CBL CAO H27 109.594 1.50 +6E6 OAB CAO H26 109.147 1.50 +6E6 OAB CAO H27 109.147 1.50 +6E6 H26 CAO H27 108.342 2.03 +6E6 CAO OAB H28 108.800 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -305,44 +377,44 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6E6 const_sp2_sp2_1 SAZ C4 C5 CAN 0.000 5.0 2 -6E6 const_15 C5 C4 SAZ CBB 0.000 10.0 2 -6E6 const_64 SAZ C4 N3 C2 180.000 10.0 2 -6E6 const_18 CAU CBB SAZ C4 180.000 10.0 2 -6E6 const_20 C5 CAN CBB CAU 180.000 10.0 2 -6E6 sp2_sp3_14 C6 NAY CBI CAQ 120.000 10.0 6 -6E6 sp3_sp3_3 CAS CAQ CBI NAY -60.000 10.0 3 -6E6 sp3_sp3_74 CAR CAP CBI NAY -60.000 10.0 3 -6E6 sp3_sp3_10 CBI CAQ CAS NBJ -60.000 10.0 3 -6E6 sp3_sp3_20 CAQ CAS NBJ CAT 180.000 10.0 3 -6E6 sp3_sp3_31 CBI CAP CAR NBJ 60.000 10.0 3 -6E6 sp3_sp3_26 CAP CAR NBJ CAT 60.000 10.0 3 -6E6 const_23 C4 C5 CAN CBB 0.000 10.0 2 -6E6 const_sp2_sp2_8 CAN C5 C6 NAY 0.000 5.0 2 -6E6 sp3_sp3_83 CBA CAT NBJ CAS -60.000 10.0 3 -6E6 sp2_sp3_20 CAL CBA CAT NBJ -90.000 10.0 6 -6E6 const_28 CBE CAL CBA CAT 180.000 10.0 2 -6E6 const_66 CAK CAJ CBA CAT 180.000 10.0 2 -6E6 const_32 CBA CAL CBE CAM 180.000 10.0 2 -6E6 const_43 CBA CAJ CAK CBH 0.000 10.0 2 -6E6 const_40 CAJ CAK CBH NBK 180.000 10.0 2 -6E6 const_35 CAM CBE CBH NBK 0.000 10.0 2 -6E6 const_48 CBE CBH NBK CAV 180.000 10.0 2 -6E6 const_59 CBC CAM CBE CBH 0.000 10.0 2 -6E6 const_56 CBE CAM CBC CAH 180.000 10.0 2 -6E6 other_tor_1 NAA CAH CBC NBK 90.000 10.0 1 -6E6 const_54 CAH CBC NBK CAV 0.000 10.0 2 -6E6 sp2_sp2_1 C5 C6 NAY CBI 180.000 5.0 2 -6E6 const_10 NAY C6 N1 C2 180.000 10.0 2 -6E6 sp2_sp3_2 CBC NBK CAV CBL -90.000 10.0 6 -6E6 sp3_sp3_40 NBK CAV CBL CAO 180.000 10.0 3 -6E6 sp3_sp3_70 CAV CBL OAD H25 180.000 10.0 3 -6E6 sp3_sp3_58 OAB CAO CBL CAV 180.000 10.0 3 -6E6 sp3_sp3_67 CBL CAO OAB H28 180.000 10.0 3 -6E6 const_11 N3 C2 N1 C6 0.000 10.0 2 -6E6 const_13 N1 C2 N3 C4 0.000 10.0 2 -6E6 sp3_sp3_49 CBB CAU CBM FAG 180.000 10.0 3 -6E6 sp2_sp3_8 SAZ CBB CAU CBM -90.000 10.0 6 +6E6 const_0 SAZ C4 C5 CAN 0.000 0.0 1 +6E6 const_1 C5 C4 SAZ CBB 0.000 0.0 1 +6E6 const_2 SAZ C4 N3 C2 180.000 0.0 1 +6E6 const_3 CAU CBB SAZ C4 180.000 0.0 1 +6E6 const_4 C5 CAN CBB CAU 180.000 0.0 1 +6E6 sp2_sp3_1 C6 NAY CBI CAQ 120.000 20.0 6 +6E6 sp3_sp3_1 CAS CAQ CBI NAY -60.000 10.0 3 +6E6 sp3_sp3_2 CAR CAP CBI NAY -60.000 10.0 3 +6E6 sp3_sp3_3 CBI CAQ CAS NBJ -60.000 10.0 3 +6E6 sp3_sp3_4 CAQ CAS NBJ CAT 180.000 10.0 3 +6E6 sp3_sp3_5 CBI CAP CAR NBJ 60.000 10.0 3 +6E6 sp3_sp3_6 CAP CAR NBJ CAT 60.000 10.0 3 +6E6 const_5 C4 C5 CAN CBB 0.000 0.0 1 +6E6 const_6 CAN C5 C6 NAY 0.000 0.0 1 +6E6 sp3_sp3_7 CBA CAT NBJ CAS -60.000 10.0 3 +6E6 sp2_sp3_2 CAL CBA CAT NBJ -90.000 20.0 6 +6E6 const_7 CBE CAL CBA CAT 180.000 0.0 1 +6E6 const_8 CAK CAJ CBA CAT 180.000 0.0 1 +6E6 const_9 CBA CAL CBE CAM 180.000 0.0 1 +6E6 const_10 CBA CAJ CAK CBH 0.000 0.0 1 +6E6 const_11 CAJ CAK CBH NBK 180.000 0.0 1 +6E6 const_12 CAM CBE CBH NBK 0.000 0.0 1 +6E6 const_13 CBE CBH NBK CAV 180.000 0.0 1 +6E6 const_14 CBC CAM CBE CBH 0.000 0.0 1 +6E6 const_15 CBE CAM CBC CAH 180.000 0.0 1 +6E6 const_16 CAH CBC NBK CAV 0.000 0.0 1 +6E6 sp2_sp2_1 C5 C6 NAY CBI 180.000 5.0 2 +6E6 const_17 NAY C6 N1 C2 180.000 0.0 1 +6E6 sp2_sp3_3 CBC NBK CAV CBL -90.000 20.0 6 +6E6 sp3_sp3_8 NBK CAV CBL CAO 180.000 10.0 3 +6E6 sp3_sp3_9 CAV CBL OAD H25 180.000 10.0 3 +6E6 sp3_sp3_10 OAB CAO CBL CAV 180.000 10.0 3 +6E6 sp3_sp3_11 CBL CAO OAB H28 180.000 10.0 3 +6E6 const_18 N3 C2 N1 C6 0.000 0.0 1 +6E6 const_19 N1 C2 N3 C4 0.000 0.0 1 +6E6 sp3_sp3_12 CBB CAU CBM FAG 180.000 10.0 3 +6E6 sp2_sp3_4 SAZ CBB CAU CBM -90.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -351,67 +423,116 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -6E6 chir_1 CBM FAG FAE FAF both -6E6 chir_2 CBI NAY CAQ CAP both -6E6 chir_3 NBJ CAT CAS CAR both -6E6 chir_4 CBL OAD CAO CAV negative +6E6 chir_1 CBL OAD CAO CAV negative +6E6 chir_2 CBM FAG FAE FAF both +6E6 chir_3 CBI NAY CAQ CAP both +6E6 chir_4 NBJ CAT CAS CAR both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -6E6 plan-1 C2 0.020 -6E6 plan-1 C4 0.020 -6E6 plan-1 C5 0.020 -6E6 plan-1 C6 0.020 -6E6 plan-1 CAN 0.020 -6E6 plan-1 CAU 0.020 -6E6 plan-1 CBB 0.020 -6E6 plan-1 H3 0.020 -6E6 plan-1 H4 0.020 -6E6 plan-1 N1 0.020 -6E6 plan-1 N3 0.020 -6E6 plan-1 NAY 0.020 -6E6 plan-1 SAZ 0.020 -6E6 plan-2 CAH 0.020 -6E6 plan-2 CAJ 0.020 -6E6 plan-2 CAK 0.020 -6E6 plan-2 CAL 0.020 -6E6 plan-2 CAM 0.020 -6E6 plan-2 CAT 0.020 -6E6 plan-2 CAV 0.020 -6E6 plan-2 CBA 0.020 -6E6 plan-2 CBC 0.020 -6E6 plan-2 CBE 0.020 -6E6 plan-2 CBH 0.020 -6E6 plan-2 H18 0.020 -6E6 plan-2 H19 0.020 -6E6 plan-2 H20 0.020 -6E6 plan-2 H21 0.020 -6E6 plan-2 NBK 0.020 -6E6 plan-3 C6 0.020 -6E6 plan-3 CBI 0.020 -6E6 plan-3 H5 0.020 -6E6 plan-3 NAY 0.020 +6E6 plan-1 C4 0.020 +6E6 plan-1 C5 0.020 +6E6 plan-1 C6 0.020 +6E6 plan-1 CAN 0.020 +6E6 plan-1 CAU 0.020 +6E6 plan-1 CBB 0.020 +6E6 plan-1 H3 0.020 +6E6 plan-1 N3 0.020 +6E6 plan-1 SAZ 0.020 +6E6 plan-2 C2 0.020 +6E6 plan-2 C4 0.020 +6E6 plan-2 C5 0.020 +6E6 plan-2 C6 0.020 +6E6 plan-2 CAN 0.020 +6E6 plan-2 H4 0.020 +6E6 plan-2 N1 0.020 +6E6 plan-2 N3 0.020 +6E6 plan-2 NAY 0.020 +6E6 plan-2 SAZ 0.020 +6E6 plan-3 CAJ 0.020 +6E6 plan-3 CAK 0.020 +6E6 plan-3 CAL 0.020 +6E6 plan-3 CAM 0.020 +6E6 plan-3 CAT 0.020 +6E6 plan-3 CBA 0.020 +6E6 plan-3 CBE 0.020 +6E6 plan-3 CBH 0.020 +6E6 plan-3 H18 0.020 +6E6 plan-3 H19 0.020 +6E6 plan-3 H20 0.020 +6E6 plan-3 NBK 0.020 +6E6 plan-4 CAH 0.020 +6E6 plan-4 CAK 0.020 +6E6 plan-4 CAL 0.020 +6E6 plan-4 CAM 0.020 +6E6 plan-4 CAV 0.020 +6E6 plan-4 CBC 0.020 +6E6 plan-4 CBE 0.020 +6E6 plan-4 CBH 0.020 +6E6 plan-4 H21 0.020 +6E6 plan-4 NBK 0.020 +6E6 plan-5 C6 0.020 +6E6 plan-5 CBI 0.020 +6E6 plan-5 H5 0.020 +6E6 plan-5 NAY 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6E6 ring-1 C4 YES +6E6 ring-1 C5 YES +6E6 ring-1 CBB YES +6E6 ring-1 SAZ YES +6E6 ring-1 CAN YES +6E6 ring-2 C4 YES +6E6 ring-2 C5 YES +6E6 ring-2 C6 YES +6E6 ring-2 N1 YES +6E6 ring-2 N3 YES +6E6 ring-2 C2 YES +6E6 ring-3 CBI NO +6E6 ring-3 CAQ NO +6E6 ring-3 CAS NO +6E6 ring-3 CAP NO +6E6 ring-3 CAR NO +6E6 ring-3 NBJ NO +6E6 ring-4 CBA YES +6E6 ring-4 CAL YES +6E6 ring-4 CAJ YES +6E6 ring-4 CAK YES +6E6 ring-4 CBH YES +6E6 ring-4 CBE YES +6E6 ring-5 CBH YES +6E6 ring-5 CBE YES +6E6 ring-5 CAM YES +6E6 ring-5 CBC YES +6E6 ring-5 NBK YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -6E6 SMILES ACDLabs 12.01 c45c(c(NC1CCN(CC1)Cc2cc3c(cc2)n(c(c3)C#N)CC(O)CO)ncn4)cc(CC(F)(F)F)s5 -6E6 InChI InChI 1.03 InChI=1S/C26H27F3N6O2S/c27-26(28,29)10-21-9-22-24(31-15-32-25(22)38-21)33-18-3-5-34(6-4-18)12-16-1-2-23-17(7-16)8-19(11-30)35(23)13-20(37)14-36/h1-2,7-9,15,18,20,36-37H,3-6,10,12-14H2,(H,31,32,33)/t20-/m1/s1 -6E6 InChIKey InChI 1.03 KCTFIWDZXROTJT-HXUWFJFHSA-N -6E6 SMILES_CANONICAL CACTVS 3.385 OC[C@H](O)Cn1c(cc2cc(CN3CCC(CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc12)C#N -6E6 SMILES CACTVS 3.385 OC[CH](O)Cn1c(cc2cc(CN3CCC(CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc12)C#N -6E6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 c1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc(n2C[C@H](CO)O)C#N -6E6 SMILES "OpenEye OEToolkits" 2.0.4 c1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc(n2CC(CO)O)C#N +6E6 SMILES ACDLabs 12.01 "c45c(c(NC1CCN(CC1)Cc2cc3c(cc2)n(c(c3)C#N)CC(O)CO)ncn4)cc(CC(F)(F)F)s5" +6E6 InChI InChI 1.03 "InChI=1S/C26H27F3N6O2S/c27-26(28,29)10-21-9-22-24(31-15-32-25(22)38-21)33-18-3-5-34(6-4-18)12-16-1-2-23-17(7-16)8-19(11-30)35(23)13-20(37)14-36/h1-2,7-9,15,18,20,36-37H,3-6,10,12-14H2,(H,31,32,33)/t20-/m1/s1" +6E6 InChIKey InChI 1.03 KCTFIWDZXROTJT-HXUWFJFHSA-N +6E6 SMILES_CANONICAL CACTVS 3.385 "OC[C@H](O)Cn1c(cc2cc(CN3CCC(CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc12)C#N" +6E6 SMILES CACTVS 3.385 "OC[CH](O)Cn1c(cc2cc(CN3CCC(CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc12)C#N" +6E6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc(n2C[C@H](CO)O)C#N" +6E6 SMILES "OpenEye OEToolkits" 2.0.4 "c1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc(n2CC(CO)O)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6E6 acedrg 243 "dictionary generator" -6E6 acedrg_database 11 "data source" -6E6 rdkit 2017.03.2 "Chemoinformatics tool" -6E6 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6E6 acedrg 326 "dictionary generator" +6E6 acedrg_database 12 "data source" +6E6 rdkit 2023.03.3 "Chemoinformatics tool" +6E6 servalcat 0.4.120 'optimization tool' diff --git a/6/6E8.cif b/6/6E8.cif index a28379d41..102019278 100644 --- a/6/6E8.cif +++ b/6/6E8.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,86 +7,121 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6E8 6E8 5-methyl-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile NON-POLYMER 28 16 . -# +6E8 6E8 "5-methyl-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile" NON-POLYMER 28 16 . + data_comp_6E8 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6E8 C10 C CR15 0 -23.713 17.332 7.386 -6E8 N12 N NT 0 -24.209 19.177 8.334 -6E8 C13 C CR6 0 -24.432 20.163 9.278 -6E8 C15 C CSP 0 -24.142 17.937 4.973 -6E8 C01 C CH3 0 -23.867 22.984 10.599 -6E8 C02 C CH1 0 -25.138 22.556 9.865 -6E8 C03 C CH3 0 -26.239 22.201 10.865 -6E8 C04 C CR6 0 -24.881 21.442 8.856 -6E8 C05 C CR6 0 -25.085 21.644 7.430 -6E8 C06 C CH3 0 -25.557 22.941 6.833 -6E8 N07 N NR6 0 -24.844 20.616 6.535 -6E8 C08 C CR56 0 -24.410 19.399 6.997 -6E8 C09 C CR5 0 -24.090 18.201 6.367 -6E8 N11 N NRD5 0 -23.779 17.904 8.576 -6E8 O14 O O 0 -24.230 19.895 10.462 -6E8 N16 N NSP 0 -24.149 17.726 3.843 -6E8 H1 H H 0 -23.440 16.439 7.257 -6E8 H2 H H 0 -23.126 23.024 9.970 -6E8 H3 H H 0 -23.659 22.344 11.301 -6E8 H4 H H 0 -24.002 23.862 10.994 -6E8 H5 H H 0 -25.456 23.349 9.365 -6E8 H6 H H 0 -26.942 21.703 10.412 -6E8 H7 H H 0 -26.613 23.018 11.238 -6E8 H8 H H 0 -25.871 21.658 11.583 -6E8 H9 H H 0 -26.429 23.162 7.193 -6E8 H10 H H 0 -25.618 22.860 5.870 -6E8 H11 H H 0 -24.930 23.645 7.056 -6E8 H12 H H 0 -24.961 20.720 5.674 +6E8 C10 C1 C CR15 0 -23.637 17.328 7.309 +6E8 N12 N1 N NH0 0 -24.149 19.203 8.332 +6E8 C13 C2 C CR6 0 -24.372 20.199 9.244 +6E8 C15 C3 C CSP 0 -24.155 17.958 4.950 +6E8 C01 C4 C CH3 0 -23.745 23.079 10.535 +6E8 C02 C5 C CH1 0 -25.053 22.629 9.847 +6E8 C03 C6 C CH3 0 -26.161 22.332 10.881 +6E8 C04 C7 C CR6 0 -24.849 21.498 8.831 +6E8 C05 C8 C CR6 0 -25.125 21.673 7.451 +6E8 C06 C9 C CH3 0 -25.674 22.919 6.801 +6E8 N07 N2 N NH1 0 -24.864 20.633 6.566 +6E8 C08 C10 C CR56 0 -24.385 19.399 7.006 +6E8 C09 C11 C CR5 0 -24.057 18.197 6.347 +6E8 N11 N3 N N20 0 -23.684 17.915 8.514 +6E8 O14 O1 O O 0 -24.134 19.927 10.438 +6E8 N16 N4 N NSP 0 -24.233 17.766 3.826 +6E8 H1 H1 H H 0 -23.353 16.440 7.151 +6E8 H2 H2 H H 0 -23.059 23.225 9.863 +6E8 H3 H3 H H 0 -23.443 22.396 11.157 +6E8 H4 H4 H H 0 -23.898 23.909 11.019 +6E8 H5 H5 H H 0 -25.367 23.415 9.344 +6E8 H6 H6 H H 0 -26.376 23.142 11.374 +6E8 H7 H7 H H 0 -25.861 21.648 11.504 +6E8 H8 H8 H H 0 -26.957 22.017 10.421 +6E8 H9 H9 H H 0 -26.502 23.178 7.239 +6E8 H10 H10 H H 0 -25.853 22.760 5.861 +6E8 H11 H11 H H 0 -25.028 23.639 6.885 +6E8 H12 H12 H H 0 -24.997 20.749 5.701 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6E8 C10 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(H){1|C<3>,1|N<3>} +6E8 N12 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]O){1|C<2>,1|C<3>,1|C<4>,2|H<1>} +6E8 C13 C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]C)(O){1|C<4>,1|N<3>,2|C<3>} +6E8 C15 C(C[5a]C[5a,6]C[5a])(N) +6E8 C01 C(CC[6]CH)(H)3 +6E8 C02 C(C[6]C[6]2)(CH3)2(H) +6E8 C03 C(CC[6]CH)(H)3 +6E8 C04 C[6](C[6]N[5a,6]O)(C[6]N[6]C)(CCCH){1|C<3>,1|H<1>,1|N<2>} +6E8 C05 C[6](N[6]C[5a,6]H)(C[6]C[6]C)(CH3){1|C<3>,1|N<3>,1|O<1>} +6E8 C06 C(C[6]C[6]N[6])(H)3 +6E8 N07 N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]C)(H){1|C<2>,1|C<4>,1|N<2>,2|C<3>} +6E8 C08 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]H){1|C<3>,1|C<4>,1|H<1>,1|O<1>} +6E8 C09 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)(CN){1|H<1>,2|C<3>} +6E8 N11 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|C<3>,1|N<3>,1|O<1>} +6E8 O14 O(C[6]N[5a,6]C[6]) +6E8 N16 N(CC[5a]) +6E8 H1 H(C[5a]C[5a]N[5a]) +6E8 H2 H(CCHH) +6E8 H3 H(CCHH) +6E8 H4 H(CCHH) +6E8 H5 H(CC[6]CC) +6E8 H6 H(CCHH) +6E8 H7 H(CCHH) +6E8 H8 H(CCHH) +6E8 H9 H(CC[6]HH) +6E8 H10 H(CC[6]HH) +6E8 H11 H(CC[6]HH) +6E8 H12 H(N[6]C[5a,6]C[6]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6E8 C15 N16 TRIPLE n 1.149 0.0200 1.149 0.0200 -6E8 C15 C09 SINGLE n 1.420 0.0100 1.420 0.0100 -6E8 C08 C09 DOUBLE y 1.403 0.0200 1.403 0.0200 -6E8 C10 C09 SINGLE y 1.371 0.0200 1.371 0.0200 -6E8 N07 C08 SINGLE y 1.364 0.0200 1.364 0.0200 -6E8 C05 N07 SINGLE y 1.378 0.0100 1.378 0.0100 -6E8 C05 C06 SINGLE n 1.500 0.0100 1.500 0.0100 -6E8 N12 C08 SINGLE y 1.396 0.0200 1.396 0.0200 -6E8 C10 N11 DOUBLE y 1.315 0.0104 1.315 0.0104 -6E8 C04 C05 DOUBLE y 1.417 0.0200 1.417 0.0200 -6E8 N12 N11 SINGLE y 1.366 0.0181 1.366 0.0181 -6E8 N12 C13 SINGLE y 1.379 0.0122 1.379 0.0122 -6E8 C13 C04 SINGLE y 1.388 0.0200 1.388 0.0200 -6E8 C02 C04 SINGLE n 1.518 0.0100 1.518 0.0100 -6E8 C13 O14 DOUBLE n 1.228 0.0150 1.228 0.0150 -6E8 C02 C03 SINGLE n 1.526 0.0116 1.526 0.0116 -6E8 C01 C02 SINGLE n 1.526 0.0116 1.526 0.0116 -6E8 C10 H1 SINGLE n 1.082 0.0130 0.943 0.0179 -6E8 C01 H2 SINGLE n 1.089 0.0100 0.973 0.0141 -6E8 C01 H3 SINGLE n 1.089 0.0100 0.973 0.0141 -6E8 C01 H4 SINGLE n 1.089 0.0100 0.973 0.0141 -6E8 C02 H5 SINGLE n 1.089 0.0100 0.993 0.0147 -6E8 C03 H6 SINGLE n 1.089 0.0100 0.973 0.0141 -6E8 C03 H7 SINGLE n 1.089 0.0100 0.973 0.0141 -6E8 C03 H8 SINGLE n 1.089 0.0100 0.973 0.0141 -6E8 C06 H9 SINGLE n 1.089 0.0100 0.969 0.0150 -6E8 C06 H10 SINGLE n 1.089 0.0100 0.969 0.0150 -6E8 C06 H11 SINGLE n 1.089 0.0100 0.969 0.0150 -6E8 N07 H12 SINGLE n 1.016 0.0100 0.875 0.0200 +6E8 C15 N16 TRIPLE n 1.143 0.0100 1.143 0.0100 +6E8 C15 C09 SINGLE n 1.421 0.0100 1.421 0.0100 +6E8 C08 C09 DOUBLE y 1.413 0.0200 1.413 0.0200 +6E8 C10 C09 SINGLE y 1.361 0.0187 1.361 0.0187 +6E8 N07 C08 SINGLE n 1.397 0.0100 1.397 0.0100 +6E8 C05 N07 SINGLE n 1.382 0.0100 1.382 0.0100 +6E8 C05 C06 SINGLE n 1.498 0.0100 1.498 0.0100 +6E8 N12 C08 SINGLE y 1.377 0.0177 1.377 0.0177 +6E8 C10 N11 DOUBLE y 1.336 0.0200 1.336 0.0200 +6E8 C04 C05 DOUBLE n 1.400 0.0100 1.400 0.0100 +6E8 N12 N11 SINGLE y 1.380 0.0124 1.380 0.0124 +6E8 N12 C13 SINGLE n 1.361 0.0200 1.361 0.0200 +6E8 C13 C04 SINGLE n 1.388 0.0180 1.388 0.0180 +6E8 C02 C04 SINGLE n 1.516 0.0100 1.516 0.0100 +6E8 C13 O14 DOUBLE n 1.237 0.0200 1.237 0.0200 +6E8 C02 C03 SINGLE n 1.521 0.0200 1.521 0.0200 +6E8 C01 C02 SINGLE n 1.521 0.0200 1.521 0.0200 +6E8 C10 H1 SINGLE n 1.085 0.0150 0.946 0.0200 +6E8 C01 H2 SINGLE n 1.092 0.0100 0.972 0.0148 +6E8 C01 H3 SINGLE n 1.092 0.0100 0.972 0.0148 +6E8 C01 H4 SINGLE n 1.092 0.0100 0.972 0.0148 +6E8 C02 H5 SINGLE n 1.092 0.0100 0.988 0.0127 +6E8 C03 H6 SINGLE n 1.092 0.0100 0.972 0.0148 +6E8 C03 H7 SINGLE n 1.092 0.0100 0.972 0.0148 +6E8 C03 H8 SINGLE n 1.092 0.0100 0.972 0.0148 +6E8 C06 H9 SINGLE n 1.092 0.0100 0.971 0.0157 +6E8 C06 H10 SINGLE n 1.092 0.0100 0.971 0.0157 +6E8 C06 H11 SINGLE n 1.092 0.0100 0.971 0.0157 +6E8 N07 H12 SINGLE n 1.013 0.0120 0.880 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -95,56 +129,57 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6E8 C09 C10 N11 110.501 1.50 -6E8 C09 C10 H1 125.756 2.15 -6E8 N11 C10 H1 123.743 1.55 -6E8 C08 N12 N11 111.210 1.50 -6E8 C08 N12 C13 109.471 3.00 -6E8 N11 N12 C13 109.471 3.00 -6E8 N12 C13 C04 119.723 3.00 -6E8 N12 C13 O14 119.723 3.00 -6E8 C04 C13 O14 120.555 1.87 -6E8 N16 C15 C09 178.257 1.50 -6E8 C02 C01 H2 109.488 1.50 -6E8 C02 C01 H3 109.488 1.50 -6E8 C02 C01 H4 109.488 1.50 -6E8 H2 C01 H3 109.356 1.50 -6E8 H2 C01 H4 109.356 1.50 -6E8 H3 C01 H4 109.356 1.50 -6E8 C04 C02 C03 111.900 1.60 -6E8 C04 C02 C01 111.900 1.60 -6E8 C04 C02 H5 107.346 1.50 -6E8 C03 C02 C01 110.146 1.50 -6E8 C03 C02 H5 107.585 1.50 -6E8 C01 C02 H5 107.585 1.50 -6E8 C02 C03 H6 109.488 1.50 -6E8 C02 C03 H7 109.488 1.50 -6E8 C02 C03 H8 109.488 1.50 -6E8 H6 C03 H7 109.356 1.50 -6E8 H6 C03 H8 109.356 1.50 -6E8 H7 C03 H8 109.356 1.50 -6E8 C05 C04 C13 118.325 1.50 -6E8 C05 C04 C02 121.313 2.28 -6E8 C13 C04 C02 120.362 2.33 -6E8 N07 C05 C06 117.185 2.29 -6E8 N07 C05 C04 119.959 1.50 -6E8 C06 C05 C04 122.857 2.04 -6E8 C05 C06 H9 109.466 1.50 -6E8 C05 C06 H10 109.466 1.50 -6E8 C05 C06 H11 109.466 1.50 -6E8 H9 C06 H10 109.380 1.50 -6E8 H9 C06 H11 109.380 1.50 -6E8 H10 C06 H11 109.380 1.50 -6E8 C08 N07 C05 118.410 2.03 -6E8 C08 N07 H12 120.382 3.00 -6E8 C05 N07 H12 121.208 2.36 -6E8 C09 C08 N07 131.422 1.93 -6E8 C09 C08 N12 108.350 1.50 -6E8 N07 C08 N12 120.245 2.04 -6E8 C15 C09 C08 126.382 2.25 -6E8 C15 C09 C10 127.628 1.90 -6E8 C08 C09 C10 105.990 1.50 -6E8 C10 N11 N12 104.585 1.50 +6E8 C09 C10 N11 109.356 3.00 +6E8 C09 C10 H1 125.644 3.00 +6E8 N11 C10 H1 125.000 1.50 +6E8 C08 N12 N11 109.871 2.47 +6E8 C08 N12 C13 120.863 3.00 +6E8 N11 N12 C13 129.266 3.00 +6E8 N12 C13 C04 119.954 3.00 +6E8 N12 C13 O14 120.363 1.60 +6E8 C04 C13 O14 119.683 3.00 +6E8 N16 C15 C09 180.000 3.00 +6E8 C02 C01 H2 109.610 1.50 +6E8 C02 C01 H3 109.610 1.50 +6E8 C02 C01 H4 109.610 1.50 +6E8 H2 C01 H3 109.348 1.81 +6E8 H2 C01 H4 109.348 1.81 +6E8 H3 C01 H4 109.348 1.81 +6E8 C04 C02 C03 112.135 1.80 +6E8 C04 C02 C01 112.135 1.80 +6E8 C04 C02 H5 107.066 1.50 +6E8 C03 C02 C01 110.182 1.50 +6E8 C03 C02 H5 107.500 1.50 +6E8 C01 C02 H5 107.500 1.50 +6E8 C02 C03 H6 109.610 1.50 +6E8 C02 C03 H7 109.610 1.50 +6E8 C02 C03 H8 109.610 1.50 +6E8 H6 C03 H7 109.348 1.81 +6E8 H6 C03 H8 109.348 1.81 +6E8 H7 C03 H8 109.348 1.81 +6E8 C05 C04 C13 119.590 2.12 +6E8 C05 C04 C02 120.302 3.00 +6E8 C13 C04 C02 120.108 3.00 +6E8 N07 C05 C06 116.037 1.50 +6E8 N07 C05 C04 119.597 1.50 +6E8 C06 C05 C04 124.366 2.02 +6E8 C05 C06 H9 109.467 1.50 +6E8 C05 C06 H10 109.467 1.50 +6E8 C05 C06 H11 109.467 1.50 +6E8 H9 C06 H10 109.328 2.26 +6E8 H9 C06 H11 109.328 2.26 +6E8 H10 C06 H11 109.328 2.26 +6E8 C08 N07 C05 119.765 3.00 +6E8 C08 N07 H12 120.317 1.50 +6E8 C05 N07 H12 119.918 3.00 +6E8 C09 C08 N07 132.373 3.00 +6E8 C09 C08 N12 107.396 1.50 +6E8 N07 C08 N12 120.231 1.52 +6E8 C15 C09 C08 125.612 3.00 +6E8 C15 C09 C10 127.132 3.00 +6E8 C08 C09 C10 107.256 3.00 +6E8 C10 N11 N12 106.121 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -155,21 +190,21 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6E8 const_sp2_sp2_7 C15 C09 C10 N11 180.000 5.0 2 -6E8 const_15 C09 C10 N11 N12 0.000 10.0 2 -6E8 sp2_sp2_3 C09 C08 N07 C05 180.000 5.0 2 -6E8 const_12 N07 C08 C09 C15 0.000 10.0 2 -6E8 const_sp2_sp2_1 C09 C08 N12 N11 0.000 5.0 2 -6E8 const_13 C10 N11 N12 C08 0.000 10.0 2 -6E8 sp2_sp2_19 O14 C13 N12 C08 180.000 5.0 2 -6E8 sp2_sp2_16 C02 C04 C13 O14 0.000 5.0 2 -6E8 other_tor_1 N16 C15 C09 C08 90.000 10.0 1 -6E8 sp3_sp3_10 H2 C01 C02 C03 180.000 10.0 3 -6E8 sp3_sp3_4 C01 C02 C03 H6 60.000 10.0 3 -6E8 sp2_sp3_8 C05 C04 C02 C03 -90.000 10.0 6 -6E8 sp2_sp2_12 C02 C04 C05 C06 0.000 5.0 2 -6E8 sp2_sp2_7 C06 C05 N07 C08 180.000 5.0 2 -6E8 sp2_sp3_1 N07 C05 C06 H9 150.000 10.0 6 +6E8 const_0 C15 C09 C10 N11 180.000 0.0 1 +6E8 const_1 C09 C10 N11 N12 0.000 0.0 1 +6E8 sp2_sp2_1 C09 C08 N07 C05 180.000 5.0 1 +6E8 const_2 N07 C08 C09 C15 0.000 0.0 1 +6E8 const_3 C09 C08 N12 N11 0.000 0.0 1 +6E8 const_4 C10 N11 N12 C08 0.000 0.0 1 +6E8 sp2_sp2_2 O14 C13 N12 C08 180.000 5.0 1 +6E8 sp2_sp2_3 C02 C04 C13 O14 0.000 5.0 1 +6E8 sp3_sp3_1 H2 C01 C02 C03 180.000 10.0 3 +6E8 sp3_sp3_2 C01 C02 C03 H6 60.000 10.0 3 +6E8 sp2_sp3_1 C05 C04 C02 C03 -90.000 20.0 6 +6E8 sp2_sp2_4 C02 C04 C05 C06 0.000 5.0 1 +6E8 sp2_sp2_5 C06 C05 N07 C08 180.000 5.0 1 +6E8 sp2_sp3_2 N07 C05 C06 H9 150.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -178,46 +213,76 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -6E8 chir_1 C02 C04 C03 C01 both +6E8 chir_1 C02 C04 C03 C01 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -6E8 plan-1 C02 0.020 -6E8 plan-1 C04 0.020 -6E8 plan-1 C05 0.020 -6E8 plan-1 C06 0.020 -6E8 plan-1 C08 0.020 -6E8 plan-1 C09 0.020 -6E8 plan-1 C10 0.020 -6E8 plan-1 C13 0.020 -6E8 plan-1 C15 0.020 -6E8 plan-1 H1 0.020 -6E8 plan-1 H12 0.020 -6E8 plan-1 N07 0.020 -6E8 plan-1 N11 0.020 -6E8 plan-1 N12 0.020 -6E8 plan-1 O14 0.020 +6E8 plan-1 C08 0.020 +6E8 plan-1 C09 0.020 +6E8 plan-1 C10 0.020 +6E8 plan-1 C13 0.020 +6E8 plan-1 C15 0.020 +6E8 plan-1 H1 0.020 +6E8 plan-1 N07 0.020 +6E8 plan-1 N11 0.020 +6E8 plan-1 N12 0.020 +6E8 plan-2 C04 0.020 +6E8 plan-2 C13 0.020 +6E8 plan-2 N12 0.020 +6E8 plan-2 O14 0.020 +6E8 plan-3 C02 0.020 +6E8 plan-3 C04 0.020 +6E8 plan-3 C05 0.020 +6E8 plan-3 C13 0.020 +6E8 plan-4 C04 0.020 +6E8 plan-4 C05 0.020 +6E8 plan-4 C06 0.020 +6E8 plan-4 N07 0.020 +6E8 plan-5 C05 0.020 +6E8 plan-5 C08 0.020 +6E8 plan-5 H12 0.020 +6E8 plan-5 N07 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6E8 ring-1 C10 YES +6E8 ring-1 N12 YES +6E8 ring-1 C08 YES +6E8 ring-1 C09 YES +6E8 ring-1 N11 YES +6E8 ring-2 N12 NO +6E8 ring-2 C13 NO +6E8 ring-2 C04 NO +6E8 ring-2 C05 NO +6E8 ring-2 N07 NO +6E8 ring-2 C08 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -6E8 SMILES ACDLabs 12.01 c2nn1C(=O)C(C(C)C)=C(C)Nc1c2C#N -6E8 InChI InChI 1.03 InChI=1S/C11H12N4O/c1-6(2)9-7(3)14-10-8(4-12)5-13-15(10)11(9)16/h5-6,14H,1-3H3 -6E8 InChIKey InChI 1.03 UHVUUCAAVHIPKM-UHFFFAOYSA-N -6E8 SMILES_CANONICAL CACTVS 3.385 CC(C)C1=C(C)Nc2n(ncc2C#N)C1=O -6E8 SMILES CACTVS 3.385 CC(C)C1=C(C)Nc2n(ncc2C#N)C1=O -6E8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 CC1=C(C(=O)n2c(c(cn2)C#N)N1)C(C)C -6E8 SMILES "OpenEye OEToolkits" 2.0.4 CC1=C(C(=O)n2c(c(cn2)C#N)N1)C(C)C +6E8 SMILES ACDLabs 12.01 "c2nn1C(=O)C(C(C)C)=C(C)Nc1c2C#N" +6E8 InChI InChI 1.03 "InChI=1S/C11H12N4O/c1-6(2)9-7(3)14-10-8(4-12)5-13-15(10)11(9)16/h5-6,14H,1-3H3" +6E8 InChIKey InChI 1.03 UHVUUCAAVHIPKM-UHFFFAOYSA-N +6E8 SMILES_CANONICAL CACTVS 3.385 "CC(C)C1=C(C)Nc2n(ncc2C#N)C1=O" +6E8 SMILES CACTVS 3.385 "CC(C)C1=C(C)Nc2n(ncc2C#N)C1=O" +6E8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC1=C(C(=O)n2c(c(cn2)C#N)N1)C(C)C" +6E8 SMILES "OpenEye OEToolkits" 2.0.4 "CC1=C(C(=O)n2c(c(cn2)C#N)N1)C(C)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6E8 acedrg 243 "dictionary generator" -6E8 acedrg_database 11 "data source" -6E8 rdkit 2017.03.2 "Chemoinformatics tool" -6E8 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6E8 acedrg 326 "dictionary generator" +6E8 acedrg_database 12 "data source" +6E8 rdkit 2023.03.3 "Chemoinformatics tool" +6E8 servalcat 0.4.120 'optimization tool' diff --git a/6/6FM.cif b/6/6FM.cif index b809425b7..d23dbd850 100644 --- a/6/6FM.cif +++ b/6/6FM.cif @@ -13,97 +13,139 @@ data_comp_6FM loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6FM C4 C CR56 0 2.743 -0.295 0.311 -6FM N3 N NRD6 0 3.705 0.642 0.339 -6FM C2 C CR6 0 4.952 0.174 0.279 -6FM F32 F F 0 5.946 1.069 0.303 -6FM N1 N NRD6 0 5.283 -1.102 0.197 -6FM C6 C CR6 0 4.318 -2.059 0.168 -6FM N6 N NH2 0 4.696 -3.334 0.086 -6FM C5 C CR56 0 2.968 -1.653 0.228 -6FM N7 N NRD5 0 1.759 -2.338 0.221 -6FM C8 C CR15 0 0.843 -1.397 0.298 -6FM N9 N NT 0 1.387 -0.125 0.360 -6FM "C1'" C CH1 0 0.703 1.167 0.447 -6FM "C2'" C CH2 0 0.612 1.895 -0.888 -6FM "C3'" C CH1 0 -0.738 2.588 -0.804 -6FM "O3'" O OH1 0 -0.587 3.889 -0.250 -6FM "C4'" C CT 0 -1.575 1.598 0.029 -6FM C33 C CSP 0 -2.593 2.286 0.846 -6FM C34 C CSP 0 -3.379 2.905 1.460 -6FM "O4'" O O2 0 -0.632 0.963 0.892 -6FM "C5'" C CH2 0 -2.253 0.539 -0.817 -6FM "O5'" O O2 0 -2.906 -0.452 0.022 -6FM PA P P 0 -3.702 -1.669 -0.681 -6FM OP3 O OP -1 -4.347 -2.447 0.451 -6FM OP2 O OP -1 -4.718 -1.025 -1.605 -6FM OP1 O O 0 -2.654 -2.473 -1.426 -6FM H1 H H 0 4.247 -3.949 0.521 -6FM H2 H H 0 5.390 -3.551 -0.404 -6FM H3 H H 0 -0.080 -1.583 0.313 -6FM H4 H H 0 1.178 1.740 1.096 -6FM H5 H H 0 1.334 2.543 -0.987 -6FM H6 H H 0 0.638 1.268 -1.634 -6FM H7 H H 0 -1.142 2.663 -1.703 -6FM H8 H H 0 -0.198 3.860 0.505 -6FM H9 H H 0 -4.006 3.418 1.955 -6FM H10 H H 0 -1.584 0.102 -1.385 -6FM H11 H H 0 -2.915 0.969 -1.400 +6FM C4 C1 C CR56 0 1.663 -0.401 -0.983 +6FM N3 N1 N N20 0 1.531 0.690 -0.214 +6FM C2 C2 C CR6 0 2.619 1.445 -0.107 +6FM F32 F1 F F 0 2.531 2.543 0.652 +6FM N1 N2 N N20 0 3.767 1.203 -0.680 +6FM C6 C3 C CR6 0 3.928 0.108 -1.463 +6FM N6 N3 N NH2 0 5.119 -0.102 -2.028 +6FM C5 C4 C CR56 0 2.827 -0.752 -1.634 +6FM N7 N4 N N20 0 2.659 -1.928 -2.351 +6FM C8 C5 C CR15 0 1.412 -2.259 -2.118 +6FM N9 N5 N NH0 0 0.747 -1.378 -1.301 +6FM "C1'" C6 C CH1 0 -0.648 -1.509 -0.875 +6FM "C2'" C7 C CH2 0 -0.820 -1.963 0.569 +6FM "C3'" C8 C CH1 0 -1.489 -0.776 1.256 +6FM "O3'" O1 O OH1 0 -2.336 -1.231 2.303 +6FM "C4'" C9 C CT 0 -2.192 -0.032 0.099 +6FM C33 C10 C CSP 0 -3.543 -0.578 -0.155 +6FM C34 C11 C CSP 0 -4.618 -1.012 -0.356 +6FM "O4'" O2 O O2 0 -1.302 -0.245 -0.999 +6FM "C5'" C12 C CH2 0 -2.376 1.470 0.304 +6FM "O5'" O3 O O2 0 -1.110 2.180 0.357 +6FM PA P1 P P 0 -1.049 3.760 0.717 +6FM OP2 O4 O OP -1 -1.939 4.485 -0.284 +6FM OP3 O5 O OP -1 0.411 4.160 0.578 +6FM OP1 O6 O O 0 -1.549 3.891 2.149 +6FM H1 H1 H H 0 5.782 0.462 -1.892 +6FM H2 H2 H H 0 5.245 -0.808 -2.540 +6FM H3 H3 H H 0 1.006 -3.028 -2.480 +6FM H4 H4 H H 0 -1.098 -2.160 -1.465 +6FM H5 H5 H H 0 0.037 -2.159 0.980 +6FM H6 H6 H H 0 -1.382 -2.751 0.622 +6FM H7 H7 H H 0 -0.787 -0.195 1.646 +6FM H8 H8 H H 0 -2.667 -0.572 2.704 +6FM H9 H9 H H 0 -5.489 -1.365 -0.518 +6FM H10 H10 H H 0 -2.875 1.622 1.136 +6FM H11 H11 H H 0 -2.919 1.830 -0.431 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6FM C4 'C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|F<1>,1|N<2>,1|N<3>,1|O<2>,2|H<1>}' +6FM N3 'N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]F){1|C<4>,1|N<2>,2|C<3>}' +6FM C2 'C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(F){1|C<3>,2|N<3>}' +6FM F32 'F(C[6a]N[6a]2)' +6FM N1 'N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]F){1|C<3>,1|N<2>}' +6FM C6 'C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|F<1>,1|N<2>,1|N<3>}' +6FM N6 'N(C[6a]C[5a,6a]N[6a])(H)2' +6FM C5 'C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}' +6FM N7 'N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>}' +6FM C8 'C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}' +6FM N9 'N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){2|C<3>,2|C<4>,2|H<1>}' +6FM "C1'" 'C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(O[5]C[5])(H){1|C<2>,1|C<3>,1|C<4>,1|O<2>,2|H<1>,2|N<2>}' +6FM "C2'" 'C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(H)2{1|C<2>,1|C<4>,2|C<3>}' +6FM "C3'" 'C[5](C[5]C[5]HH)(C[5]O[5]CC)(OH)(H){1|H<1>,1|N<3>}' +6FM "O3'" 'O(C[5]C[5]2H)(H)' +6FM "C4'" 'C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(CC){1|N<3>,3|H<1>}' +6FM C33 'C(C[5]C[5]O[5]C)(CH)' +6FM C34 'C(CC[5])(H)' +6FM "O4'" 'O[5](C[5]N[5a]C[5]H)(C[5]C[5]CC){1|O<2>,2|C<3>,3|H<1>}' +6FM "C5'" 'C(C[5]C[5]O[5]C)(OP)(H)2' +6FM "O5'" 'O(CC[5]HH)(PO3)' +6FM PA P(OC)(O)3 +6FM OP2 O(PO3) +6FM OP3 O(PO3) +6FM OP1 O(PO3) +6FM H1 'H(NC[6a]H)' +6FM H2 'H(NC[6a]H)' +6FM H3 'H(C[5a]N[5a]2)' +6FM H4 'H(C[5]N[5a]C[5]O[5])' +6FM H5 'H(C[5]C[5]2H)' +6FM H6 'H(C[5]C[5]2H)' +6FM H7 'H(C[5]C[5]2O)' +6FM H8 'H(OC[5])' +6FM H9 H(CC) +6FM H10 'H(CC[5]HO)' +6FM H11 'H(CC[5]HO)' loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6FM C6 N6 SINGLE n 1.332 0.0100 1.332 0.0100 -6FM N1 C6 DOUBLE y 1.352 0.0100 1.352 0.0100 -6FM C6 C5 SINGLE y 1.409 0.0100 1.409 0.0100 +6FM C6 N6 SINGLE n 1.333 0.0108 1.333 0.0108 +6FM N1 C6 DOUBLE y 1.354 0.0111 1.354 0.0111 +6FM C6 C5 SINGLE y 1.408 0.0100 1.408 0.0100 6FM C5 N7 SINGLE y 1.388 0.0100 1.388 0.0100 -6FM N7 C8 DOUBLE y 1.310 0.0100 1.310 0.0100 -6FM C2 N1 SINGLE y 1.313 0.0100 1.313 0.0100 -6FM C4 C5 DOUBLE y 1.383 0.0100 1.383 0.0100 -6FM C8 N9 SINGLE y 1.372 0.0200 1.372 0.0200 +6FM N7 C8 DOUBLE y 1.311 0.0100 1.311 0.0100 +6FM C2 N1 SINGLE y 1.303 0.0100 1.303 0.0100 +6FM C4 C5 DOUBLE y 1.383 0.0118 1.383 0.0118 +6FM C8 N9 SINGLE y 1.373 0.0100 1.373 0.0100 6FM C2 F32 SINGLE n 1.338 0.0144 1.338 0.0144 6FM N3 C2 DOUBLE y 1.327 0.0100 1.327 0.0100 -6FM C4 N9 SINGLE y 1.372 0.0100 1.372 0.0100 -6FM C4 N3 SINGLE y 1.342 0.0100 1.342 0.0100 -6FM N9 "C1'" SINGLE n 1.458 0.0200 1.458 0.0200 -6FM PA OP2 SINGLE n 1.517 0.0192 1.517 0.0192 -6FM "C1'" "C2'" SINGLE n 1.523 0.0111 1.523 0.0111 -6FM "C1'" "O4'" SINGLE n 1.418 0.0128 1.418 0.0128 -6FM PA OP3 SINGLE n 1.517 0.0192 1.517 0.0192 -6FM "O5'" PA SINGLE n 1.614 0.0178 1.614 0.0178 -6FM "C4'" "C5'" SINGLE n 1.514 0.0133 1.514 0.0133 -6FM "C5'" "O5'" SINGLE n 1.452 0.0165 1.452 0.0165 -6FM "C2'" "C3'" SINGLE n 1.522 0.0152 1.522 0.0152 -6FM "C4'" "O4'" SINGLE n 1.423 0.0175 1.423 0.0175 -6FM "C3'" "C4'" SINGLE n 1.537 0.0133 1.537 0.0133 -6FM "C3'" "O3'" SINGLE n 1.419 0.0112 1.419 0.0112 -6FM "C4'" C33 SINGLE n 1.474 0.0100 1.474 0.0100 -6FM C33 C34 TRIPLE n 1.174 0.0107 1.174 0.0107 -6FM PA OP1 DOUBLE n 1.517 0.0192 1.517 0.0192 -6FM N6 H1 SINGLE n 1.016 0.0100 0.877 0.0200 -6FM N6 H2 SINGLE n 1.016 0.0100 0.877 0.0200 -6FM C8 H3 SINGLE n 1.082 0.0130 0.942 0.0170 -6FM "C1'" H4 SINGLE n 1.089 0.0100 0.987 0.0122 -6FM "C2'" H5 SINGLE n 1.089 0.0100 0.975 0.0100 -6FM "C2'" H6 SINGLE n 1.089 0.0100 0.975 0.0100 -6FM "C3'" H7 SINGLE n 1.089 0.0100 0.988 0.0200 -6FM "O3'" H8 SINGLE n 0.970 0.0120 0.849 0.0200 -6FM C34 H9 SINGLE n 1.048 0.0100 0.950 0.0200 -6FM "C5'" H10 SINGLE n 1.089 0.0100 0.981 0.0167 -6FM "C5'" H11 SINGLE n 1.089 0.0100 0.981 0.0167 +6FM C4 N9 SINGLE y 1.375 0.0100 1.375 0.0100 +6FM C4 N3 SINGLE y 1.343 0.0114 1.343 0.0114 +6FM N9 "C1'" SINGLE n 1.462 0.0100 1.462 0.0100 +6FM PA OP3 SINGLE n 1.521 0.0200 1.521 0.0200 +6FM "C1'" "C2'" SINGLE n 1.520 0.0114 1.520 0.0114 +6FM "C1'" "O4'" SINGLE n 1.422 0.0131 1.422 0.0131 +6FM PA OP2 SINGLE n 1.521 0.0200 1.521 0.0200 +6FM "O5'" PA SINGLE n 1.621 0.0100 1.621 0.0100 +6FM "C4'" "C5'" SINGLE n 1.522 0.0100 1.522 0.0100 +6FM "C5'" "O5'" SINGLE n 1.447 0.0200 1.447 0.0200 +6FM "C2'" "C3'" SINGLE n 1.524 0.0108 1.524 0.0108 +6FM "C4'" "O4'" SINGLE n 1.426 0.0172 1.426 0.0172 +6FM "C3'" "C4'" SINGLE n 1.540 0.0114 1.540 0.0114 +6FM "C3'" "O3'" SINGLE n 1.420 0.0118 1.420 0.0118 +6FM "C4'" C33 SINGLE n 1.475 0.0100 1.475 0.0100 +6FM C33 C34 TRIPLE n 1.177 0.0127 1.177 0.0127 +6FM PA OP1 DOUBLE n 1.521 0.0200 1.521 0.0200 +6FM N6 H1 SINGLE n 1.013 0.0120 0.880 0.0200 +6FM N6 H2 SINGLE n 1.013 0.0120 0.880 0.0200 +6FM C8 H3 SINGLE n 1.085 0.0150 0.942 0.0168 +6FM "C1'" H4 SINGLE n 1.092 0.0100 0.987 0.0111 +6FM "C2'" H5 SINGLE n 1.092 0.0100 0.970 0.0100 +6FM "C2'" H6 SINGLE n 1.092 0.0100 0.970 0.0100 +6FM "C3'" H7 SINGLE n 1.092 0.0100 0.989 0.0200 +6FM "O3'" H8 SINGLE n 0.972 0.0180 0.839 0.0200 +6FM C34 H9 SINGLE n 1.044 0.0220 0.953 0.0200 +6FM "C5'" H10 SINGLE n 1.092 0.0100 0.981 0.0174 +6FM "C5'" H11 SINGLE n 1.092 0.0100 0.981 0.0174 loop_ _chem_comp_angle.comp_id @@ -112,71 +154,71 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6FM C5 C4 N9 108.241 1.69 -6FM C5 C4 N3 125.340 1.50 -6FM N9 C4 N3 126.419 1.50 -6FM C2 N3 C4 115.525 1.50 -6FM N1 C2 F32 117.794 1.50 -6FM N1 C2 N3 124.542 1.50 -6FM F32 C2 N3 117.664 1.50 -6FM C6 N1 C2 118.728 1.50 -6FM N6 C6 N1 118.179 1.50 -6FM N6 C6 C5 123.312 1.50 -6FM N1 C6 C5 118.509 1.50 -6FM C6 N6 H1 119.723 1.50 -6FM C6 N6 H2 119.723 1.50 -6FM H1 N6 H2 120.554 1.88 -6FM C6 C5 N7 132.101 1.50 -6FM C6 C5 C4 117.356 1.50 -6FM N7 C5 C4 110.543 1.50 -6FM C5 N7 C8 103.927 1.50 -6FM N7 C8 N9 112.130 1.94 -6FM N7 C8 H3 123.170 1.50 -6FM N9 C8 H3 124.701 2.19 -6FM C8 N9 C4 107.594 1.50 -6FM C8 N9 "C1'" 126.078 2.46 -6FM C4 N9 "C1'" 125.158 1.54 -6FM N9 "C1'" "C2'" 113.752 2.20 -6FM N9 "C1'" "O4'" 108.167 1.51 -6FM N9 "C1'" H4 109.246 1.50 -6FM "C2'" "C1'" "O4'" 106.091 1.50 -6FM "C2'" "C1'" H4 109.272 1.50 -6FM "O4'" "C1'" H4 109.409 1.50 -6FM "C1'" "C2'" "C3'" 102.967 1.50 -6FM "C1'" "C2'" H5 111.213 1.50 -6FM "C1'" "C2'" H6 111.213 1.50 -6FM "C3'" "C2'" H5 110.947 1.50 -6FM "C3'" "C2'" H6 110.947 1.50 -6FM H5 "C2'" H6 109.148 1.50 -6FM "C2'" "C3'" "C4'" 104.443 2.26 -6FM "C2'" "C3'" "O3'" 111.015 2.41 -6FM "C2'" "C3'" H7 111.076 1.50 -6FM "C4'" "C3'" "O3'" 113.621 2.90 -6FM "C4'" "C3'" H7 109.165 1.50 -6FM "O3'" "C3'" H7 110.259 1.63 -6FM "C3'" "O3'" H8 109.104 3.00 -6FM "C5'" "C4'" "O4'" 109.091 1.63 -6FM "C5'" "C4'" "C3'" 113.745 2.48 -6FM "C5'" "C4'" C33 109.561 1.72 -6FM "O4'" "C4'" "C3'" 104.415 1.50 -6FM "O4'" "C4'" C33 109.453 1.50 -6FM "C3'" "C4'" C33 111.690 2.21 -6FM "C4'" C33 C34 175.946 2.62 -6FM C33 C34 H9 179.124 1.50 -6FM "C1'" "O4'" "C4'" 108.166 2.62 -6FM "C4'" "C5'" "O5'" 109.648 2.81 -6FM "C4'" "C5'" H10 109.253 1.50 -6FM "C4'" "C5'" H11 109.253 1.50 -6FM "O5'" "C5'" H10 109.821 1.50 -6FM "O5'" "C5'" H11 109.821 1.50 -6FM H10 "C5'" H11 108.335 1.56 -6FM PA "O5'" "C5'" 118.783 1.50 -6FM OP2 PA OP3 112.864 1.69 -6FM OP2 PA "O5'" 105.808 2.07 -6FM OP2 PA OP1 112.864 1.69 -6FM OP3 PA "O5'" 105.808 2.07 -6FM OP3 PA OP1 112.864 1.69 -6FM "O5'" PA OP1 105.808 2.07 +6FM C5 C4 N9 105.797 1.50 +6FM C5 C4 N3 125.291 1.50 +6FM N9 C4 N3 128.912 2.27 +6FM C2 N3 C4 115.644 1.50 +6FM N1 C2 F32 117.854 1.50 +6FM N1 C2 N3 124.422 3.00 +6FM F32 C2 N3 117.724 1.50 +6FM C6 N1 C2 118.735 2.41 +6FM N6 C6 N1 118.272 1.50 +6FM N6 C6 C5 123.266 1.50 +6FM N1 C6 C5 118.463 1.50 +6FM C6 N6 H1 119.818 3.00 +6FM C6 N6 H2 119.818 3.00 +6FM H1 N6 H2 120.363 3.00 +6FM C6 C5 N7 131.909 1.50 +6FM C6 C5 C4 117.445 1.50 +6FM N7 C5 C4 110.646 1.50 +6FM C5 N7 C8 103.906 1.50 +6FM N7 C8 N9 113.692 1.50 +6FM N7 C8 H3 123.359 1.50 +6FM N9 C8 H3 122.949 1.50 +6FM C8 N9 C4 105.958 1.50 +6FM C8 N9 "C1'" 126.961 3.00 +6FM C4 N9 "C1'" 127.081 3.00 +6FM N9 "C1'" "C2'" 114.470 2.72 +6FM N9 "C1'" "O4'" 108.593 1.50 +6FM N9 "C1'" H4 108.921 1.50 +6FM "C2'" "C1'" "O4'" 106.221 1.56 +6FM "C2'" "C1'" H4 109.048 1.50 +6FM "O4'" "C1'" H4 109.401 1.50 +6FM "C1'" "C2'" "C3'" 102.805 2.11 +6FM "C1'" "C2'" H5 111.303 1.50 +6FM "C1'" "C2'" H6 111.303 1.50 +6FM "C3'" "C2'" H5 110.924 1.50 +6FM "C3'" "C2'" H6 110.924 1.50 +6FM H5 "C2'" H6 109.191 1.50 +6FM "C2'" "C3'" "C4'" 104.595 3.00 +6FM "C2'" "C3'" "O3'" 110.663 3.00 +6FM "C2'" "C3'" H7 111.013 3.00 +6FM "C4'" "C3'" "O3'" 113.453 3.00 +6FM "C4'" "C3'" H7 109.303 2.19 +6FM "O3'" "C3'" H7 110.239 3.00 +6FM "C3'" "O3'" H8 109.120 3.00 +6FM "C5'" "C4'" "O4'" 109.283 1.50 +6FM "C5'" "C4'" "C3'" 113.571 3.00 +6FM "C5'" "C4'" C33 109.842 2.31 +6FM "O4'" "C4'" "C3'" 104.470 1.50 +6FM "O4'" "C4'" C33 114.114 3.00 +6FM "C3'" "C4'" C33 111.454 3.00 +6FM "C4'" C33 C34 180.000 3.00 +6FM C33 C34 H9 180.000 3.00 +6FM "C1'" "O4'" "C4'" 109.541 1.90 +6FM "C4'" "C5'" "O5'" 109.465 3.00 +6FM "C4'" "C5'" H10 109.351 1.50 +6FM "C4'" "C5'" H11 109.351 1.50 +6FM "O5'" "C5'" H10 109.954 1.50 +6FM "O5'" "C5'" H11 109.954 1.50 +6FM H10 "C5'" H11 108.361 2.31 +6FM PA "O5'" "C5'" 120.200 3.00 +6FM OP3 PA OP2 112.951 3.00 +6FM OP3 PA "O5'" 105.989 3.00 +6FM OP3 PA OP1 112.951 3.00 +6FM OP2 PA "O5'" 105.989 3.00 +6FM OP2 PA OP1 112.951 3.00 +6FM "O5'" PA OP1 105.989 3.00 loop_ _chem_comp_tor.comp_id @@ -188,34 +230,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6FM C2e-chi "O4'" "C1'" N9 C4 210.000 10.000 6 -6FM C2e-nyu0 "C4'" "O4'" "C1'" "C2'" 340.700 6.300 1 -6FM C2e-nyu1 "O4'" "C1'" "C2'" "C3'" 32.800 4.900 1 -6FM C2e-nyu2 "C1'" "C2'" "C3'" "C4'" 326.9 3.600 1 -6FM C2e-nyu3 "C2'" "C3'" "C4'" "O4'" 22.600 4.500 1 -6FM C2e-nyu4 "C3'" "C4'" "O4'" "C1'" 357.700 6.100 1 -6FM C3e-chi "O4'" "C1'" N9 C4 210.000 10.000 6 -6FM C3e-nyu0 "C4'" "O4'" "C1'" "C2'" 2.8 6.100 1 -6FM C3e-nyu1 "O4'" "C1'" "C2'" "C3'" 335.00 4.900 1 -6FM C3e-nyu2 "C1'" "C2'" "C3'" "C4'" 35.9 2.800 1 -6FM C3e-nyu3 "C2'" "C3'" "C4'" "O4'" 324.700 3.100 1 -6FM C3e-nyu4 "C3'" "C4'" "O4'" "C1'" 20.500 5.100 1 -6FM const_27 C5 C4 N3 C2 0.000 10.0 2 -6FM const_23 C5 C4 N9 C8 0.000 10.0 2 -6FM const_sp2_sp2_2 N9 C4 C5 C6 180.000 5.0 2 -6FM sp3_sp3_49 "C2'" "C3'" "O3'" H8 180.000 10.0 3 -6FM sp3_sp3_43 C33 "C4'" "C5'" "O5'" -60.000 10.0 3 -6FM other_tor_1 "C4'" C33 C34 H9 180.000 10.0 1 -6FM sp3_sp3_46 "C4'" "C5'" "O5'" PA 180.000 10.0 3 -6FM const_14 F32 C2 N3 C4 180.000 10.0 2 -6FM sp3_sp3_35 "C5'" "O5'" PA OP2 -60.000 10.0 3 -6FM const_12 F32 C2 N1 C6 180.000 10.0 2 -6FM const_10 N6 C6 N1 C2 180.000 10.0 2 -6FM sp2_sp2_3 N1 C6 N6 H1 0.000 5.0 2 -6FM const_sp2_sp2_8 N7 C5 C6 N6 0.000 5.0 2 -6FM const_16 C6 C5 N7 C8 180.000 10.0 2 -6FM const_17 N9 C8 N7 C5 0.000 10.0 2 -6FM const_19 N7 C8 N9 C4 0.000 10.0 2 +6FM 'const_0' C5 C4 N3 C2 0.000 0.0 1 +6FM 'const_1' C5 C4 N9 C8 0.000 0.0 1 +6FM 'const_2' N9 C4 C5 C6 180.000 0.0 1 +6FM 'sp2_sp3_1' C8 N9 "C1'" "C2'" 150.000 20.0 6 +6FM 'sp3_sp3_1' N9 "C1'" "C2'" "C3'" -60.000 10.0 3 +6FM 'sp3_sp3_2' N9 "C1'" "O4'" "C4'" 60.000 10.0 3 +6FM 'sp3_sp3_3' "C1'" "C2'" "C3'" "O3'" 60.000 10.0 3 +6FM 'sp3_sp3_4' "C2'" "C3'" "O3'" H8 180.000 10.0 3 +6FM 'sp3_sp3_5' "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +6FM 'sp3_sp3_6' "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 +6FM 'sp3_sp3_7' C33 "C4'" "C5'" "O5'" -60.000 10.0 3 +6FM 'sp3_sp3_8' "C4'" "C5'" "O5'" PA 180.000 10.0 3 +6FM 'const_3' F32 C2 N3 C4 180.000 0.0 1 +6FM 'sp3_sp3_9' "C5'" "O5'" PA OP3 -60.000 10.0 3 +6FM 'const_4' F32 C2 N1 C6 180.000 0.0 1 +6FM 'const_5' N6 C6 N1 C2 180.000 0.0 1 +6FM 'sp2_sp2_1' N1 C6 N6 H1 0.000 5.0 2 +6FM 'const_6' N7 C5 C6 N6 0.000 0.0 1 +6FM 'const_7' C6 C5 N7 C8 180.000 0.0 1 +6FM 'const_8' N9 C8 N7 C5 0.000 0.0 1 +6FM 'const_9' N7 C8 N9 C4 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -225,10 +260,10 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -6FM chir_1 "C1'" "O4'" N9 "C2'" negative -6FM chir_2 "C3'" "O3'" "C4'" "C2'" positive -6FM chir_3 "C4'" "O4'" "C3'" "C5'" negative -6FM chir_4 PA "O5'" OP2 OP3 both +6FM 'chir_1' "C1'" "O4'" N9 "C2'" negative +6FM 'chir_2' "C3'" "O3'" "C4'" "C2'" positive +6FM 'chir_3' "C4'" "O4'" "C3'" "C5'" negative +6FM 'chir_4' PA "O5'" OP3 OP2 both loop_ _chem_comp_plane_atom.comp_id @@ -236,22 +271,50 @@ _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd 6FM plan-1 "C1'" 0.020 -6FM plan-1 C2 0.020 6FM plan-1 C4 0.020 6FM plan-1 C5 0.020 6FM plan-1 C6 0.020 6FM plan-1 C8 0.020 -6FM plan-1 F32 0.020 6FM plan-1 H3 0.020 -6FM plan-1 N1 0.020 6FM plan-1 N3 0.020 -6FM plan-1 N6 0.020 6FM plan-1 N7 0.020 6FM plan-1 N9 0.020 +6FM plan-2 C2 0.020 +6FM plan-2 C4 0.020 +6FM plan-2 C5 0.020 6FM plan-2 C6 0.020 -6FM plan-2 H1 0.020 -6FM plan-2 H2 0.020 +6FM plan-2 F32 0.020 +6FM plan-2 N1 0.020 +6FM plan-2 N3 0.020 6FM plan-2 N6 0.020 +6FM plan-2 N7 0.020 +6FM plan-2 N9 0.020 +6FM plan-3 C6 0.020 +6FM plan-3 H1 0.020 +6FM plan-3 H2 0.020 +6FM plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6FM ring-1 C4 YES +6FM ring-1 C5 YES +6FM ring-1 N7 YES +6FM ring-1 C8 YES +6FM ring-1 N9 YES +6FM ring-2 C4 YES +6FM ring-2 N3 YES +6FM ring-2 C2 YES +6FM ring-2 N1 YES +6FM ring-2 C6 YES +6FM ring-2 C5 YES +6FM ring-3 "C1'" NO +6FM ring-3 "C2'" NO +6FM ring-3 "C3'" NO +6FM ring-3 "C4'" NO +6FM ring-3 "O4'" NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -259,23 +322,23 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -6FM SMILES ACDLabs 12.01 c21n(cnc1c(nc(n2)F)N)C3CC(C(C#C)(O3)COP(O)(=O)O)O -6FM InChI InChI 1.03 InChI=1S/C12H13FN5O6P/c1-2-12(4-23-25(20,21)22)6(19)3-7(24-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19H,3-4H2,(H2,14,16,17)(H2,20,21,22)/t6-,7+,12+/m0/s1 -6FM InChIKey InChI 1.03 MAIQRKKYFLNZMS-QRPMWFLTSA-N -6FM SMILES_CANONICAL CACTVS 3.385 Nc1nc(F)nc2n(cnc12)[C@H]3C[C@H](O)[C@@](CO[P](O)(O)=O)(O3)C#C -6FM SMILES CACTVS 3.385 Nc1nc(F)nc2n(cnc12)[CH]3C[CH](O)[C](CO[P](O)(O)=O)(O3)C#C -6FM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 C#C[C@]1([C@H](C[C@@H](O1)n2cnc3c2nc(nc3N)F)O)COP(=O)(O)O -6FM SMILES "OpenEye OEToolkits" 2.0.4 C#CC1(C(CC(O1)n2cnc3c2nc(nc3N)F)O)COP(=O)(O)O +6FM SMILES ACDLabs 12.01 'c21n(cnc1c(nc(n2)F)N)C3CC(C(C#C)(O3)COP(O)(=O)O)O' +6FM InChI InChI 1.03 InChI=1S/C12H13FN5O6P/c1-2-12(4-23-25(20,21)22)6(19)3-7(24-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19H,3-4H2,(H2,14,16,17)(H2,20,21,22)/t6-,7+,12+/m0/s1 +6FM InChIKey InChI 1.03 MAIQRKKYFLNZMS-QRPMWFLTSA-N +6FM 'SMILES_CANONICAL' CACTVS 3.385 'Nc1nc(F)nc2n(cnc12)[C@H]3C[C@H](O)[C@@](CO[P](O)(O)=O)(O3)C#C' +6FM SMILES CACTVS 3.385 'Nc1nc(F)nc2n(cnc12)[CH]3C[CH](O)[C](CO[P](O)(O)=O)(O3)C#C' +6FM 'SMILES_CANONICAL' 'OpenEye OEToolkits' 2.0.4 'C#C[C@]1([C@H](C[C@@H](O1)n2cnc3c2nc(nc3N)F)O)COP(=O)(O)O' +6FM SMILES 'OpenEye OEToolkits' 2.0.4 'C#CC1(C(CC(O1)n2cnc3c2nc(nc3N)F)O)COP(=O)(O)O' loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6FM acedrg 243 "dictionary generator" -6FM acedrg_database 11 "data source" -6FM rdkit 2017.03.2 "Chemoinformatics tool" -6FM refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6FM acedrg 326 'dictionary generator' +6FM 'acedrg_database' 12 'data source' +6FM rdkit 2023.03.3 'Chemoinformatics tool' +6FM servalcat 0.4.120 'optimization tool' loop_ _chem_comp_alias.comp_id diff --git a/6/6FN.cif b/6/6FN.cif index ba21086d9..235d04d2f 100644 --- a/6/6FN.cif +++ b/6/6FN.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,119 +7,170 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6FN 6FN "2'-deoxy-4'-ethynyl-2-fluoroadenosine 5'-(tetrahydrogen triphosphate)" NON-POLYMER 44 33 . -# +6FN 6FN "2'-deoxy-4'-ethynyl-2-fluoroadenosine 5'-(tetrahydrogen triphosphate)" NON-POLYMER 44 33 . + data_comp_6FN -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6FN C4 C CR56 0 -40.973 -1.864 -27.438 -6FN N3 N NRD6 0 -39.646 -1.702 -27.304 -6FN C2 C CR6 0 -39.037 -1.143 -28.350 -6FN F32 F F 0 -37.714 -0.963 -28.266 -6FN N1 N NRD6 0 -39.635 -0.753 -29.462 -6FN C6 C CR6 0 -40.977 -0.910 -29.607 -6FN N6 N NH2 0 -41.540 -0.504 -30.743 -6FN C5 C CR56 0 -41.704 -1.494 -28.547 -6FN N7 N NRD5 0 -43.046 -1.797 -28.359 -6FN C8 C CR15 0 -43.102 -2.332 -27.160 -6FN N9 N NT 0 -41.861 -2.395 -26.542 -6FN "C1'" C CH1 0 -41.516 -2.927 -25.213 -6FN "C2'" C CH2 0 -40.940 -1.895 -24.249 -6FN "C3'" C CH1 0 -42.154 -1.477 -23.440 -6FN "O3'" O OH1 0 -41.753 -0.947 -22.185 -6FN "C4'" C CT 0 -42.965 -2.782 -23.364 -6FN C33 C CSP 0 -42.513 -3.649 -22.259 -6FN C34 C CSP 0 -42.226 -4.377 -21.384 -6FN "O4'" O O2 0 -42.694 -3.438 -24.601 -6FN "C5'" C CH2 0 -44.461 -2.564 -23.238 -6FN "O5'" O O2 0 -44.988 -1.887 -24.414 -6FN PA P P 0 -46.535 -1.464 -24.467 -6FN O3A O O2 0 -46.489 -0.299 -25.568 -6FN PB P P 0 -45.516 0.956 -25.770 -6FN O3B O O2 0 -46.479 1.966 -26.555 -6FN PG P P 0 -47.925 2.595 -26.210 -6FN O3G O O 0 -48.940 1.573 -26.659 -6FN O2G O OP -1 -48.013 3.885 -26.988 -6FN O1G O OP -1 -47.939 2.814 -24.717 -6FN O2B O OP -1 -45.202 1.537 -24.431 -6FN O1B O O 0 -44.402 0.558 -26.681 -6FN O2A O O 0 -47.341 -2.601 -25.003 -6FN O1A O OP -1 -46.936 -0.866 -23.159 -6FN H1 H H 0 -42.296 -0.059 -30.720 -6FN H2 H H 0 -41.152 -0.684 -31.509 -6FN H3 H H 0 -43.906 -2.633 -26.774 -6FN H4 H H 0 -40.865 -3.661 -25.323 -6FN H5 H H 0 -40.258 -2.290 -23.676 -6FN H6 H H 0 -40.558 -1.134 -24.724 -6FN H7 H H 0 -42.679 -0.800 -23.931 -6FN H8 H H 0 -42.421 -0.577 -21.814 -6FN H9 H H 0 -41.991 -4.976 -20.685 -6FN H10 H H 0 -44.640 -2.026 -22.438 -6FN H11 H H 0 -44.907 -3.431 -23.130 +6FN C4 C1 C CR56 0 -2.839 0.149 -1.140 +6FN N3 N1 N N20 0 -4.138 -0.151 -0.992 +6FN C2 C2 C CR6 0 -4.867 -0.092 -2.101 +6FN F32 F1 F F 0 -6.169 -0.383 -1.995 +6FN N1 N2 N N20 0 -4.418 0.228 -3.284 +6FN C6 C3 C CR6 0 -3.110 0.535 -3.465 +6FN N6 N3 N NH2 0 -2.693 0.857 -4.691 +6FN C5 C4 C CR56 0 -2.261 0.497 -2.343 +6FN N7 N4 N N20 0 -0.907 0.750 -2.187 +6FN C8 C5 C CR15 0 -0.698 0.551 -0.908 +6FN N9 N5 N NH0 0 -1.824 0.178 -0.209 +6FN "C1'" C6 C CH1 0 -1.947 -0.114 1.225 +6FN "C2'" C7 C CH2 0 -2.353 -1.535 1.589 +6FN "C3'" C8 C CH1 0 -1.017 -2.241 1.776 +6FN "O3'" O1 O OH1 0 -1.191 -3.345 2.655 +6FN "C4'" C9 C CT 0 -0.061 -1.125 2.264 +6FN C33 C10 C CSP 0 0.080 -1.140 3.734 +6FN C34 C11 C CSP 0 0.193 -1.151 4.906 +6FN "O4'" O2 O O2 0 -0.685 0.101 1.857 +6FN "C5'" C12 C CH2 0 1.341 -1.190 1.664 +6FN "O5'" O3 O O2 0 2.111 0.001 1.997 +6FN PA P1 P P 0 3.628 0.136 1.505 +6FN O3A O4 O O2 0 3.460 0.192 -0.089 +6FN PB P2 P P 0 4.505 0.336 -1.296 +6FN O3B O5 O O2 0 4.853 1.896 -1.212 +6FN PG P3 P P 0 4.018 3.229 -1.602 +6FN O3G O6 O O 0 3.842 3.188 -3.107 +6FN O2G O7 O OP -1 4.863 4.401 -1.144 +6FN O1G O8 O OP -1 2.702 3.132 -0.856 +6FN O2B O9 O OP -1 5.720 -0.436 -0.964 +6FN O1B O10 O O 0 3.797 0.079 -2.568 +6FN O2A O11 O O 0 4.166 1.443 1.961 +6FN O1A O12 O OP -1 4.391 -1.089 1.859 +6FN H1 H1 H H 0 -3.261 0.868 -5.365 +6FN H2 H2 H H 0 -1.847 1.060 -4.829 +6FN H3 H3 H H 0 0.147 0.651 -0.507 +6FN H4 H4 H H 0 -2.608 0.508 1.613 +6FN H5 H5 H H 0 -2.866 -1.949 0.877 +6FN H6 H6 H H 0 -2.872 -1.554 2.408 +6FN H7 H7 H H 0 -0.710 -2.592 0.900 +6FN H8 H8 H H 0 -0.471 -3.774 2.713 +6FN H9 H9 H H 0 0.285 -1.160 5.854 +6FN H10 H10 H H 0 1.801 -1.987 2.004 +6FN H11 H11 H H 0 1.276 -1.275 0.688 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6FN C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|F<1>,1|N<2>,1|N<3>,1|O<2>,2|H<1>} +6FN N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]F){1|C<4>,1|N<2>,2|C<3>} +6FN C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(F){1|C<3>,2|N<3>} +6FN F32 F(C[6a]N[6a]2) +6FN N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]F){1|C<3>,1|N<2>} +6FN C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|F<1>,1|N<2>,1|N<3>} +6FN N6 N(C[6a]C[5a,6a]N[6a])(H)2 +6FN C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +6FN N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +6FN C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +6FN N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){2|C<3>,2|C<4>,2|H<1>} +6FN "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(O[5]C[5])(H){1|C<2>,1|C<3>,1|C<4>,1|O<2>,2|H<1>,2|N<2>} +6FN "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(H)2{1|C<2>,1|C<4>,2|C<3>} +6FN "C3'" C[5](C[5]C[5]HH)(C[5]O[5]CC)(OH)(H){1|H<1>,1|N<3>} +6FN "O3'" O(C[5]C[5]2H)(H) +6FN "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(CC){1|N<3>,3|H<1>} +6FN C33 C(C[5]C[5]O[5]C)(CH) +6FN C34 C(CC[5])(H) +6FN "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CC){1|O<2>,2|C<3>,3|H<1>} +6FN "C5'" C(C[5]C[5]O[5]C)(OP)(H)2 +6FN "O5'" O(CC[5]HH)(PO3) +6FN PA P(OC)(OP)(O)2 +6FN O3A O(PO3)2 +6FN PB P(OP)2(O)2 +6FN O3B O(PO3)2 +6FN PG P(OP)(O)3 +6FN O3G O(PO3) +6FN O2G O(PO3) +6FN O1G O(PO3) +6FN O2B O(PO3) +6FN O1B O(PO3) +6FN O2A O(PO3) +6FN O1A O(PO3) +6FN H1 H(NC[6a]H) +6FN H2 H(NC[6a]H) +6FN H3 H(C[5a]N[5a]2) +6FN H4 H(C[5]N[5a]C[5]O[5]) +6FN H5 H(C[5]C[5]2H) +6FN H6 H(C[5]C[5]2H) +6FN H7 H(C[5]C[5]2O) +6FN H8 H(OC[5]) +6FN H9 H(CC) +6FN H10 H(CC[5]HO) +6FN H11 H(CC[5]HO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6FN C6 N6 SINGLE n 1.332 0.0100 1.332 0.0100 -6FN N1 C6 DOUBLE y 1.352 0.0100 1.352 0.0100 -6FN C2 N1 SINGLE y 1.313 0.0100 1.313 0.0100 -6FN C6 C5 SINGLE y 1.409 0.0100 1.409 0.0100 -6FN C2 F32 SINGLE n 1.338 0.0144 1.338 0.0144 -6FN N3 C2 DOUBLE y 1.327 0.0100 1.327 0.0100 -6FN C5 N7 SINGLE y 1.388 0.0100 1.388 0.0100 -6FN C4 C5 DOUBLE y 1.383 0.0100 1.383 0.0100 -6FN N7 C8 DOUBLE y 1.310 0.0100 1.310 0.0100 -6FN C4 N3 SINGLE y 1.342 0.0100 1.342 0.0100 -6FN C4 N9 SINGLE y 1.372 0.0100 1.372 0.0100 -6FN C8 N9 SINGLE y 1.372 0.0200 1.372 0.0200 -6FN N9 "C1'" SINGLE n 1.458 0.0200 1.458 0.0200 -6FN PA O2A DOUBLE n 1.493 0.0122 1.493 0.0122 -6FN PG O3G DOUBLE n 1.509 0.0200 1.509 0.0200 -6FN PA O3A SINGLE n 1.604 0.0133 1.604 0.0133 -6FN O3A PB SINGLE n 1.601 0.0114 1.601 0.0114 -6FN "C1'" "C2'" SINGLE n 1.523 0.0111 1.523 0.0111 -6FN "C1'" "O4'" SINGLE n 1.418 0.0128 1.418 0.0128 -6FN "C2'" "C3'" SINGLE n 1.522 0.0152 1.522 0.0152 -6FN "O5'" PA SINGLE n 1.604 0.0133 1.604 0.0133 -6FN PA O1A SINGLE n 1.493 0.0122 1.493 0.0122 -6FN "C5'" "O5'" SINGLE n 1.452 0.0165 1.452 0.0165 -6FN O3B PG SINGLE n 1.614 0.0178 1.614 0.0178 -6FN PB O3B SINGLE n 1.601 0.0114 1.601 0.0114 -6FN "C4'" "O4'" SINGLE n 1.423 0.0175 1.423 0.0175 -6FN PG O1G SINGLE n 1.509 0.0200 1.509 0.0200 -6FN PG O2G SINGLE n 1.509 0.0200 1.509 0.0200 -6FN "C3'" "C4'" SINGLE n 1.537 0.0133 1.537 0.0133 -6FN "C3'" "O3'" SINGLE n 1.419 0.0112 1.419 0.0112 -6FN PB O1B DOUBLE n 1.493 0.0157 1.493 0.0157 -6FN PB O2B SINGLE n 1.493 0.0157 1.493 0.0157 -6FN "C4'" "C5'" SINGLE n 1.514 0.0133 1.514 0.0133 -6FN "C4'" C33 SINGLE n 1.474 0.0100 1.474 0.0100 -6FN C33 C34 TRIPLE n 1.174 0.0107 1.174 0.0107 -6FN N6 H1 SINGLE n 1.016 0.0100 0.877 0.0200 -6FN N6 H2 SINGLE n 1.016 0.0100 0.877 0.0200 -6FN C8 H3 SINGLE n 1.082 0.0130 0.942 0.0170 -6FN "C1'" H4 SINGLE n 1.089 0.0100 0.987 0.0122 -6FN "C2'" H5 SINGLE n 1.089 0.0100 0.975 0.0100 -6FN "C2'" H6 SINGLE n 1.089 0.0100 0.975 0.0100 -6FN "C3'" H7 SINGLE n 1.089 0.0100 0.988 0.0200 -6FN "O3'" H8 SINGLE n 0.970 0.0120 0.849 0.0200 -6FN C34 H9 SINGLE n 1.048 0.0100 0.950 0.0200 -6FN "C5'" H10 SINGLE n 1.089 0.0100 0.981 0.0167 -6FN "C5'" H11 SINGLE n 1.089 0.0100 0.981 0.0167 +6FN C6 N6 SINGLE n 1.333 0.0108 1.333 0.0108 +6FN N1 C6 DOUBLE y 1.354 0.0111 1.354 0.0111 +6FN C2 N1 SINGLE y 1.303 0.0100 1.303 0.0100 +6FN C6 C5 SINGLE y 1.408 0.0100 1.408 0.0100 +6FN C2 F32 SINGLE n 1.338 0.0144 1.338 0.0144 +6FN N3 C2 DOUBLE y 1.327 0.0100 1.327 0.0100 +6FN C5 N7 SINGLE y 1.388 0.0100 1.388 0.0100 +6FN C4 C5 DOUBLE y 1.383 0.0118 1.383 0.0118 +6FN N7 C8 DOUBLE y 1.311 0.0100 1.311 0.0100 +6FN C4 N3 SINGLE y 1.343 0.0114 1.343 0.0114 +6FN C4 N9 SINGLE y 1.375 0.0100 1.375 0.0100 +6FN C8 N9 SINGLE y 1.373 0.0100 1.373 0.0100 +6FN N9 "C1'" SINGLE n 1.462 0.0100 1.462 0.0100 +6FN PA O2A DOUBLE n 1.485 0.0100 1.485 0.0100 +6FN PG O3G DOUBLE n 1.516 0.0200 1.516 0.0200 +6FN PA O3A SINGLE n 1.600 0.0185 1.600 0.0185 +6FN O3A PB SINGLE n 1.602 0.0126 1.602 0.0126 +6FN "C1'" "C2'" SINGLE n 1.520 0.0114 1.520 0.0114 +6FN "C1'" "O4'" SINGLE n 1.422 0.0131 1.422 0.0131 +6FN "C2'" "C3'" SINGLE n 1.524 0.0108 1.524 0.0108 +6FN "O5'" PA SINGLE n 1.598 0.0100 1.598 0.0100 +6FN PA O1A SINGLE n 1.485 0.0100 1.485 0.0100 +6FN "C5'" "O5'" SINGLE n 1.449 0.0200 1.449 0.0200 +6FN O3B PG SINGLE n 1.620 0.0143 1.620 0.0143 +6FN PB O3B SINGLE n 1.601 0.0108 1.601 0.0108 +6FN "C4'" "O4'" SINGLE n 1.426 0.0172 1.426 0.0172 +6FN PG O1G SINGLE n 1.516 0.0200 1.516 0.0200 +6FN PG O2G SINGLE n 1.516 0.0200 1.516 0.0200 +6FN "C3'" "C4'" SINGLE n 1.540 0.0114 1.540 0.0114 +6FN "C3'" "O3'" SINGLE n 1.420 0.0118 1.420 0.0118 +6FN PB O1B DOUBLE n 1.478 0.0100 1.478 0.0100 +6FN PB O2B SINGLE n 1.478 0.0100 1.478 0.0100 +6FN "C4'" "C5'" SINGLE n 1.522 0.0100 1.522 0.0100 +6FN "C4'" C33 SINGLE n 1.475 0.0100 1.475 0.0100 +6FN C33 C34 TRIPLE n 1.177 0.0127 1.177 0.0127 +6FN N6 H1 SINGLE n 1.013 0.0120 0.880 0.0200 +6FN N6 H2 SINGLE n 1.013 0.0120 0.880 0.0200 +6FN C8 H3 SINGLE n 1.085 0.0150 0.942 0.0168 +6FN "C1'" H4 SINGLE n 1.092 0.0100 0.987 0.0111 +6FN "C2'" H5 SINGLE n 1.092 0.0100 0.970 0.0100 +6FN "C2'" H6 SINGLE n 1.092 0.0100 0.970 0.0100 +6FN "C3'" H7 SINGLE n 1.092 0.0100 0.989 0.0200 +6FN "O3'" H8 SINGLE n 0.972 0.0180 0.839 0.0200 +6FN C34 H9 SINGLE n 1.044 0.0220 0.953 0.0200 +6FN "C5'" H10 SINGLE n 1.092 0.0100 0.981 0.0174 +6FN "C5'" H11 SINGLE n 1.092 0.0100 0.981 0.0174 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -128,85 +178,86 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6FN C5 C4 N3 125.340 1.50 -6FN C5 C4 N9 108.241 1.69 -6FN N3 C4 N9 126.419 1.50 -6FN C2 N3 C4 115.525 1.50 -6FN N1 C2 F32 117.794 1.50 -6FN N1 C2 N3 124.542 1.50 -6FN F32 C2 N3 117.664 1.50 -6FN C6 N1 C2 118.728 1.50 -6FN N6 C6 N1 118.179 1.50 -6FN N6 C6 C5 123.312 1.50 -6FN N1 C6 C5 118.509 1.50 -6FN C6 N6 H1 119.723 1.50 -6FN C6 N6 H2 119.723 1.50 -6FN H1 N6 H2 120.554 1.88 -6FN C6 C5 N7 132.101 1.50 -6FN C6 C5 C4 117.356 1.50 -6FN N7 C5 C4 110.543 1.50 -6FN C5 N7 C8 103.927 1.50 -6FN N7 C8 N9 112.130 1.94 -6FN N7 C8 H3 123.170 1.50 -6FN N9 C8 H3 124.701 2.19 -6FN C4 N9 C8 107.594 1.50 -6FN C4 N9 "C1'" 125.158 1.54 -6FN C8 N9 "C1'" 126.078 2.46 -6FN N9 "C1'" "C2'" 113.752 2.20 -6FN N9 "C1'" "O4'" 108.167 1.51 -6FN N9 "C1'" H4 109.246 1.50 -6FN "C2'" "C1'" "O4'" 106.091 1.50 -6FN "C2'" "C1'" H4 109.272 1.50 -6FN "O4'" "C1'" H4 109.409 1.50 -6FN "C1'" "C2'" "C3'" 102.967 1.50 -6FN "C1'" "C2'" H5 111.213 1.50 -6FN "C1'" "C2'" H6 111.213 1.50 -6FN "C3'" "C2'" H5 110.947 1.50 -6FN "C3'" "C2'" H6 110.947 1.50 -6FN H5 "C2'" H6 109.148 1.50 -6FN "C2'" "C3'" "C4'" 104.443 2.26 -6FN "C2'" "C3'" "O3'" 111.015 2.41 -6FN "C2'" "C3'" H7 111.076 1.50 -6FN "C4'" "C3'" "O3'" 113.621 2.90 -6FN "C4'" "C3'" H7 109.165 1.50 -6FN "O3'" "C3'" H7 110.259 1.63 -6FN "C3'" "O3'" H8 109.104 3.00 -6FN "O4'" "C4'" "C3'" 104.415 1.50 -6FN "O4'" "C4'" "C5'" 109.091 1.63 -6FN "O4'" "C4'" C33 109.453 1.50 -6FN "C3'" "C4'" "C5'" 113.745 2.48 -6FN "C3'" "C4'" C33 111.690 2.21 -6FN "C5'" "C4'" C33 109.561 1.72 -6FN "C4'" C33 C34 175.946 2.62 -6FN C33 C34 H9 179.124 1.50 -6FN "C1'" "O4'" "C4'" 108.166 2.62 -6FN "O5'" "C5'" "C4'" 109.648 2.81 -6FN "O5'" "C5'" H10 109.821 1.50 -6FN "O5'" "C5'" H11 109.821 1.50 -6FN "C4'" "C5'" H10 109.253 1.50 -6FN "C4'" "C5'" H11 109.253 1.50 -6FN H10 "C5'" H11 108.335 1.56 -6FN PA "O5'" "C5'" 118.553 2.41 -6FN O2A PA O3A 108.816 2.14 -6FN O2A PA "O5'" 109.410 1.50 -6FN O2A PA O1A 118.411 2.35 -6FN O3A PA "O5'" 101.065 1.97 -6FN O3A PA O1A 108.816 2.14 -6FN "O5'" PA O1A 109.410 1.50 -6FN PA O3A PB 132.542 3.00 -6FN O3A PB O3B 100.890 2.10 -6FN O3A PB O1B 108.678 2.29 -6FN O3A PB O2B 108.678 2.29 -6FN O3B PB O1B 108.678 2.29 -6FN O3B PB O2B 108.678 2.29 -6FN O1B PB O2B 119.630 1.50 -6FN PG O3B PB 132.584 3.00 -6FN O3G PG O3B 105.965 2.38 -6FN O3G PG O1G 112.716 1.50 -6FN O3G PG O2G 112.716 1.50 -6FN O3B PG O1G 105.965 2.38 -6FN O3B PG O2G 105.965 2.38 -6FN O1G PG O2G 112.716 1.50 +6FN C5 C4 N3 125.291 1.50 +6FN C5 C4 N9 105.797 1.50 +6FN N3 C4 N9 128.912 2.27 +6FN C2 N3 C4 115.644 1.50 +6FN N1 C2 F32 117.854 1.50 +6FN N1 C2 N3 124.422 3.00 +6FN F32 C2 N3 117.724 1.50 +6FN C6 N1 C2 118.735 2.41 +6FN N6 C6 N1 118.272 1.50 +6FN N6 C6 C5 123.266 1.50 +6FN N1 C6 C5 118.463 1.50 +6FN C6 N6 H1 119.818 3.00 +6FN C6 N6 H2 119.818 3.00 +6FN H1 N6 H2 120.363 3.00 +6FN C6 C5 N7 131.909 1.50 +6FN C6 C5 C4 117.445 1.50 +6FN N7 C5 C4 110.646 1.50 +6FN C5 N7 C8 103.906 1.50 +6FN N7 C8 N9 113.692 1.50 +6FN N7 C8 H3 123.359 1.50 +6FN N9 C8 H3 122.949 1.50 +6FN C4 N9 C8 105.958 1.50 +6FN C4 N9 "C1'" 127.081 3.00 +6FN C8 N9 "C1'" 126.961 3.00 +6FN N9 "C1'" "C2'" 114.470 2.72 +6FN N9 "C1'" "O4'" 108.593 1.50 +6FN N9 "C1'" H4 108.921 1.50 +6FN "C2'" "C1'" "O4'" 106.221 1.56 +6FN "C2'" "C1'" H4 109.048 1.50 +6FN "O4'" "C1'" H4 109.401 1.50 +6FN "C1'" "C2'" "C3'" 102.805 2.11 +6FN "C1'" "C2'" H5 111.303 1.50 +6FN "C1'" "C2'" H6 111.303 1.50 +6FN "C3'" "C2'" H5 110.924 1.50 +6FN "C3'" "C2'" H6 110.924 1.50 +6FN H5 "C2'" H6 109.191 1.50 +6FN "C2'" "C3'" "C4'" 104.595 3.00 +6FN "C2'" "C3'" "O3'" 110.663 3.00 +6FN "C2'" "C3'" H7 111.013 3.00 +6FN "C4'" "C3'" "O3'" 113.453 3.00 +6FN "C4'" "C3'" H7 109.303 2.19 +6FN "O3'" "C3'" H7 110.239 3.00 +6FN "C3'" "O3'" H8 109.120 3.00 +6FN "O4'" "C4'" "C3'" 104.470 1.50 +6FN "O4'" "C4'" "C5'" 109.283 1.50 +6FN "O4'" "C4'" C33 114.114 3.00 +6FN "C3'" "C4'" "C5'" 113.571 3.00 +6FN "C3'" "C4'" C33 111.454 3.00 +6FN "C5'" "C4'" C33 109.842 2.31 +6FN "C4'" C33 C34 180.000 3.00 +6FN C33 C34 H9 180.000 3.00 +6FN "C1'" "O4'" "C4'" 109.541 1.90 +6FN "O5'" "C5'" "C4'" 109.465 3.00 +6FN "O5'" "C5'" H10 109.954 1.50 +6FN "O5'" "C5'" H11 109.954 1.50 +6FN "C4'" "C5'" H10 109.351 1.50 +6FN "C4'" "C5'" H11 109.351 1.50 +6FN H10 "C5'" H11 108.361 2.31 +6FN PA "O5'" "C5'" 117.230 2.75 +6FN O2A PA O3A 109.053 3.00 +6FN O2A PA "O5'" 109.340 2.31 +6FN O2A PA O1A 118.805 3.00 +6FN O3A PA "O5'" 100.137 3.00 +6FN O3A PA O1A 109.053 3.00 +6FN "O5'" PA O1A 109.340 2.31 +6FN PA O3A PB 133.108 3.00 +6FN O3A PB O3B 100.990 3.00 +6FN O3A PB O1B 108.634 3.00 +6FN O3A PB O2B 108.634 3.00 +6FN O3B PB O1B 108.634 3.00 +6FN O3B PB O2B 108.634 3.00 +6FN O1B PB O2B 119.776 1.50 +6FN PG O3B PB 132.613 3.00 +6FN O3G PG O3B 106.004 3.00 +6FN O3G PG O1G 112.609 3.00 +6FN O3G PG O2G 112.609 3.00 +6FN O3B PG O1G 106.004 3.00 +6FN O3B PG O2G 106.004 3.00 +6FN O1G PG O2G 112.609 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -217,32 +268,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6FN const_23 C5 C4 N3 C2 0.000 10.0 2 -6FN const_25 C5 C4 N9 C8 0.000 10.0 2 -6FN const_sp2_sp2_1 N3 C4 C5 C6 0.000 5.0 2 -6FN sp2_sp3_1 C4 N9 "C1'" "C2'" 150.000 10.0 6 -6FN sp3_sp3_4 N9 "C1'" "C2'" "C3'" -60.000 10.0 3 -6FN sp3_sp3_38 N9 "C1'" "O4'" "C4'" 60.000 10.0 3 -6FN sp3_sp3_11 "C1'" "C2'" "C3'" "O3'" 60.000 10.0 3 -6FN sp3_sp3_52 "C2'" "C3'" "O3'" H8 180.000 10.0 3 -6FN sp3_sp3_23 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 -6FN sp3_sp3_29 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 -6FN sp3_sp3_61 C33 "C4'" "C5'" "O5'" -60.000 10.0 3 -6FN other_tor_1 "C4'" C33 C34 H9 180.000 10.0 1 -6FN sp3_sp3_43 "C4'" "C5'" "O5'" PA 180.000 10.0 3 -6FN const_14 F32 C2 N3 C4 180.000 10.0 2 -6FN sp3_sp3_42 "C5'" "O5'" PA O2A 60.000 10.0 3 -6FN sp3_sp3_33 PB O3A PA O2A 60.000 10.0 3 -6FN sp3_sp3_35 PA O3A PB O3B -60.000 10.0 3 -6FN sp3_sp3_49 PG O3B PB O3A 180.000 10.0 3 -6FN sp3_sp3_48 PB O3B PG O3G 60.000 10.0 3 -6FN const_12 F32 C2 N1 C6 180.000 10.0 2 -6FN const_10 N6 C6 N1 C2 180.000 10.0 2 -6FN sp2_sp2_3 N1 C6 N6 H1 0.000 5.0 2 -6FN const_sp2_sp2_8 N7 C5 C6 N6 0.000 5.0 2 -6FN const_16 C6 C5 N7 C8 180.000 10.0 2 -6FN const_17 N9 C8 N7 C5 0.000 10.0 2 -6FN const_19 N7 C8 N9 C4 0.000 10.0 2 +6FN const_0 C5 C4 N3 C2 0.000 0.0 1 +6FN const_1 C5 C4 N9 C8 0.000 0.0 1 +6FN const_2 N3 C4 C5 C6 0.000 0.0 1 +6FN sp2_sp3_1 C4 N9 "C1'" "C2'" 150.000 20.0 6 +6FN sp3_sp3_1 N9 "C1'" "C2'" "C3'" -60.000 10.0 3 +6FN sp3_sp3_2 N9 "C1'" "O4'" "C4'" 60.000 10.0 3 +6FN sp3_sp3_3 "C1'" "C2'" "C3'" "O3'" 60.000 10.0 3 +6FN sp3_sp3_4 "C2'" "C3'" "O3'" H8 180.000 10.0 3 +6FN sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +6FN sp3_sp3_6 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 +6FN sp3_sp3_7 C33 "C4'" "C5'" "O5'" -60.000 10.0 3 +6FN sp3_sp3_8 "C4'" "C5'" "O5'" PA 180.000 10.0 3 +6FN const_3 F32 C2 N3 C4 180.000 0.0 1 +6FN sp3_sp3_9 "C5'" "O5'" PA O2A 60.000 10.0 3 +6FN sp3_sp3_10 PB O3A PA O2A 60.000 10.0 3 +6FN sp3_sp3_11 PA O3A PB O3B -60.000 10.0 3 +6FN sp3_sp3_12 PG O3B PB O3A 180.000 10.0 3 +6FN sp3_sp3_13 PB O3B PG O3G 60.000 10.0 3 +6FN const_4 F32 C2 N1 C6 180.000 0.0 1 +6FN const_5 N6 C6 N1 C2 180.000 0.0 1 +6FN sp2_sp2_1 N1 C6 N6 H1 0.000 5.0 2 +6FN const_6 N7 C5 C6 N6 0.000 0.0 1 +6FN const_7 C6 C5 N7 C8 180.000 0.0 1 +6FN const_8 N9 C8 N7 C5 0.000 0.0 1 +6FN const_9 N7 C8 N9 C4 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -251,53 +302,84 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -6FN chir_1 "C1'" "O4'" N9 "C2'" negative -6FN chir_2 "C3'" "O3'" "C4'" "C2'" positive -6FN chir_3 "C4'" "O4'" "C3'" "C5'" negative -6FN chir_4 PA O3A "O5'" O1A both -6FN chir_5 PB O3A O3B O2B both -6FN chir_6 PG O3B O1G O2G both +6FN chir_1 "C1'" "O4'" N9 "C2'" negative +6FN chir_2 "C3'" "O3'" "C4'" "C2'" positive +6FN chir_3 "C4'" "O4'" "C3'" "C5'" negative +6FN chir_4 PA O3A "O5'" O1A both +6FN chir_5 PB O3A O3B O2B both +6FN chir_6 PG O3B O1G O2G both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -6FN plan-1 "C1'" 0.020 -6FN plan-1 C2 0.020 -6FN plan-1 C4 0.020 -6FN plan-1 C5 0.020 -6FN plan-1 C6 0.020 -6FN plan-1 C8 0.020 -6FN plan-1 F32 0.020 -6FN plan-1 H3 0.020 -6FN plan-1 N1 0.020 -6FN plan-1 N3 0.020 -6FN plan-1 N6 0.020 -6FN plan-1 N7 0.020 -6FN plan-1 N9 0.020 -6FN plan-2 C6 0.020 -6FN plan-2 H1 0.020 -6FN plan-2 H2 0.020 -6FN plan-2 N6 0.020 +6FN plan-1 "C1'" 0.020 +6FN plan-1 C4 0.020 +6FN plan-1 C5 0.020 +6FN plan-1 C6 0.020 +6FN plan-1 C8 0.020 +6FN plan-1 H3 0.020 +6FN plan-1 N3 0.020 +6FN plan-1 N7 0.020 +6FN plan-1 N9 0.020 +6FN plan-2 C2 0.020 +6FN plan-2 C4 0.020 +6FN plan-2 C5 0.020 +6FN plan-2 C6 0.020 +6FN plan-2 F32 0.020 +6FN plan-2 N1 0.020 +6FN plan-2 N3 0.020 +6FN plan-2 N6 0.020 +6FN plan-2 N7 0.020 +6FN plan-2 N9 0.020 +6FN plan-3 C6 0.020 +6FN plan-3 H1 0.020 +6FN plan-3 H2 0.020 +6FN plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6FN ring-1 C4 YES +6FN ring-1 C5 YES +6FN ring-1 N7 YES +6FN ring-1 C8 YES +6FN ring-1 N9 YES +6FN ring-2 C4 YES +6FN ring-2 N3 YES +6FN ring-2 C2 YES +6FN ring-2 N1 YES +6FN ring-2 C6 YES +6FN ring-2 C5 YES +6FN ring-3 C1' NO +6FN ring-3 C2' NO +6FN ring-3 C3' NO +6FN ring-3 C4' NO +6FN ring-3 O4' NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -6FN SMILES ACDLabs 12.01 c21n(cnc1c(nc(n2)F)N)C3CC(C(COP(O)(OP(=O)(O)OP(O)(O)=O)=O)(C#C)O3)O -6FN InChI InChI 1.03 InChI=1S/C12H15FN5O12P3/c1-2-12(4-27-32(23,24)30-33(25,26)29-31(20,21)22)6(19)3-7(28-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19H,3-4H2,(H,23,24)(H,25,26)(H2,14,16,17)(H2,20,21,22)/t6-,7+,12+/m0/s1 -6FN InChIKey InChI 1.03 BUMPFXRZUYYODO-QRPMWFLTSA-N -6FN SMILES_CANONICAL CACTVS 3.385 Nc1nc(F)nc2n(cnc12)[C@H]3C[C@H](O)[C@@](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)(O3)C#C -6FN SMILES CACTVS 3.385 Nc1nc(F)nc2n(cnc12)[CH]3C[CH](O)[C](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)(O3)C#C -6FN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 C#C[C@]1([C@H](C[C@@H](O1)n2cnc3c2nc(nc3N)F)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O -6FN SMILES "OpenEye OEToolkits" 2.0.4 C#CC1(C(CC(O1)n2cnc3c2nc(nc3N)F)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O +6FN SMILES ACDLabs 12.01 "c21n(cnc1c(nc(n2)F)N)C3CC(C(COP(O)(OP(=O)(O)OP(O)(O)=O)=O)(C#C)O3)O" +6FN InChI InChI 1.03 "InChI=1S/C12H15FN5O12P3/c1-2-12(4-27-32(23,24)30-33(25,26)29-31(20,21)22)6(19)3-7(28-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19H,3-4H2,(H,23,24)(H,25,26)(H2,14,16,17)(H2,20,21,22)/t6-,7+,12+/m0/s1" +6FN InChIKey InChI 1.03 BUMPFXRZUYYODO-QRPMWFLTSA-N +6FN SMILES_CANONICAL CACTVS 3.385 "Nc1nc(F)nc2n(cnc12)[C@H]3C[C@H](O)[C@@](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)(O3)C#C" +6FN SMILES CACTVS 3.385 "Nc1nc(F)nc2n(cnc12)[CH]3C[CH](O)[C](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)(O3)C#C" +6FN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C#C[C@]1([C@H](C[C@@H](O1)n2cnc3c2nc(nc3N)F)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O" +6FN SMILES "OpenEye OEToolkits" 2.0.4 "C#CC1(C(CC(O1)n2cnc3c2nc(nc3N)F)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6FN acedrg 243 "dictionary generator" -6FN acedrg_database 11 "data source" -6FN rdkit 2017.03.2 "Chemoinformatics tool" -6FN refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6FN acedrg 326 "dictionary generator" +6FN acedrg_database 12 "data source" +6FN rdkit 2023.03.3 "Chemoinformatics tool" +6FN servalcat 0.4.120 'optimization tool' diff --git a/6/6FQ.cif b/6/6FQ.cif index dd3b106e3..c7706d3a7 100644 --- a/6/6FQ.cif +++ b/6/6FQ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,111 +7,157 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6FQ 6FQ 2,4-dioxo-10-[3-(1H-tetrazol-5-yl)phenyl]-2,3,4,10-tetrahydropyrimido[4,5-b]quinoline-8-carbonitrile NON-POLYMER 39 29 . -# +6FQ 6FQ "2,4-dioxo-10-[3-(1H-tetrazol-5-yl)phenyl]-2,3,4,10-tetrahydropyrimido[4,5-b]quinoline-8-carbonitrile" NON-POLYMER 39 29 . + data_comp_6FQ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6FQ N1 N NR6 0 10.068 -7.790 11.782 -6FQ N3 N NR6 0 7.510 -5.725 14.363 -6FQ C4 C CR66 0 9.177 -5.684 12.545 -6FQ C5 C CR16 0 9.081 -4.288 12.514 -6FQ C6 C CR66 0 7.425 -4.320 14.319 -6FQ C7 C CR66 0 8.224 -3.596 13.379 -6FQ C8 C CR16 0 8.137 -2.191 13.336 -6FQ C10 C CR6 0 6.503 -2.192 15.114 -6FQ C13 C CR6 0 6.708 -6.482 15.312 -6FQ C15 C CR16 0 4.616 -7.460 15.952 -6FQ C17 C CR6 0 6.535 -7.689 17.398 -6FQ C1 C CR6 0 10.073 -6.424 11.643 -6FQ C2 C CR6 0 9.280 -8.431 12.701 -6FQ N2 N NRD6 0 8.445 -7.759 13.544 -6FQ C3 C CR66 0 8.381 -6.417 13.484 -6FQ C9 C CR16 0 6.564 -3.585 15.185 -6FQ C11 C CR16 0 7.300 -1.512 14.180 -6FQ C12 C CSP 0 5.630 -1.459 15.994 -6FQ N4 N NSP 0 4.904 -0.854 16.647 -6FQ O1 O O 0 9.353 -9.662 12.742 -6FQ O2 O O 0 10.801 -5.900 10.798 -6FQ C14 C CR16 0 5.373 -6.733 15.042 -6FQ C16 C CR16 0 5.190 -7.933 17.117 -6FQ C18 C CR16 0 7.293 -6.958 16.484 -6FQ C19 C CR5 0 7.133 -8.195 18.632 -6FQ N5 N NR5 0 6.483 -8.474 19.764 -6FQ N6 N NRD5 0 8.415 -8.467 18.828 -6FQ N7 N NRD5 0 8.515 -8.911 20.107 -6FQ N8 N NRD5 0 7.356 -8.920 20.680 -6FQ H1 H H 0 10.587 -8.281 11.264 -6FQ H2 H H 0 9.606 -3.805 11.895 -6FQ H3 H H 0 8.663 -1.711 12.717 -6FQ H4 H H 0 3.709 -7.633 15.778 -6FQ H6 H H 0 6.024 -4.027 15.816 -6FQ H7 H H 0 7.261 -0.569 14.132 -6FQ H8 H H 0 4.986 -6.409 14.250 -6FQ H9 H H 0 4.671 -8.423 17.724 -6FQ H10 H H 0 8.202 -6.786 16.660 -6FQ H11 H H 0 5.612 -8.395 19.941 +6FQ N1 N1 N NH1 0 -1.860 3.978 -2.050 +6FQ N3 N2 N NH0 0 -0.513 0.538 0.008 +6FQ C4 C1 C CR66 0 -2.376 1.792 -1.101 +6FQ C5 C2 C CR16 0 -3.215 0.775 -0.869 +6FQ C6 C3 C CR66 0 -1.468 -0.539 0.287 +6FQ C7 C4 C CR66 0 -2.810 -0.384 -0.152 +6FQ C8 C5 C CR16 0 -3.750 -1.404 0.114 +6FQ C10 C6 C CR6 0 -2.084 -2.684 1.255 +6FQ C13 C7 C CR6 0 0.861 0.525 0.515 +6FQ C15 C8 C CR16 0 2.651 1.569 1.713 +6FQ C17 C9 C CR6 0 3.085 -0.446 0.471 +6FQ C1 C10 C CR6 0 -2.801 2.996 -1.810 +6FQ C2 C11 C CR6 0 -0.572 3.838 -1.637 +6FQ N2 N3 N N20 0 -0.170 2.763 -0.985 +6FQ C3 C12 C CR66 0 -1.015 1.712 -0.676 +6FQ C9 C13 C CR16 0 -1.140 -1.696 1.006 +6FQ C11 C14 C CR16 0 -3.395 -2.542 0.813 +6FQ C12 C15 C CSP 0 -1.707 -3.871 1.983 +6FQ N4 N4 N NSP 0 -1.408 -4.810 2.562 +6FQ O1 O1 O O 0 0.247 4.704 -1.857 +6FQ O2 O2 O O 0 -3.960 3.188 -2.222 +6FQ C14 C16 C CR16 0 1.341 1.571 1.282 +6FQ C16 C17 C CR16 0 3.519 0.581 1.305 +6FQ C18 C18 C CR16 0 1.754 -0.428 0.049 +6FQ C19 C19 C CR5 0 4.018 -1.495 0.036 +6FQ N5 N5 N NH1 0 3.752 -2.492 -0.819 +6FQ N6 N6 N N20 0 5.284 -1.617 0.410 +6FQ N7 N7 N N20 0 5.778 -2.708 -0.225 +6FQ N8 N8 N N20 0 4.846 -3.252 -0.983 +6FQ H1 H1 H H 0 -2.092 4.711 -2.478 +6FQ H2 H2 H H 0 -4.094 0.823 -1.190 +6FQ H3 H3 H H 0 -4.638 -1.305 -0.185 +6FQ H4 H4 H H 0 2.957 2.258 2.278 +6FQ H6 H6 H H 0 -0.258 -1.828 1.322 +6FQ H7 H7 H H 0 -4.035 -3.211 0.984 +6FQ H8 H8 H H 0 0.750 2.239 1.585 +6FQ H9 H9 H H 0 4.410 0.602 1.594 +6FQ H10 H10 H H 0 1.437 -1.121 -0.503 +6FQ H11 H11 H H 0 2.997 -2.702 -1.259 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6FQ N1 N[6](C[6]C[6,6]O)(C[6]N[6]O)(H){2|C<3>} +6FQ N3 N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]N[6])(C[6a]C[6a]2){3|H<1>,7|C<3>} +6FQ C4 C[6,6](C[6]C[6,6a]H)(C[6,6]N[6]2)(C[6]N[6]O){1|H<1>,4|C<3>} +6FQ C5 C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6])(H){1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|N<3>} +6FQ C6 C[6,6a](C[6,6a]C[6a]C[6])(N[6]C[6,6]C[6a])(C[6a]C[6a]H){1|C<2>,1|N<2>,2|H<1>,4|C<3>} +6FQ C7 C[6,6a](C[6,6a]C[6a]N[6])(C[6]C[6,6]H)(C[6a]C[6a]H){2|H<1>,4|C<3>} +6FQ C8 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +6FQ C10 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CN){1|C<3>,1|H<1>,1|N<3>} +6FQ C13 C[6a](N[6]C[6,6a]C[6,6])(C[6a]C[6a]H)2{1|H<1>,1|N<2>,5|C<3>} +6FQ C15 C[6a](C[6a]C[6a]H)2(H){1|N<3>,2|C<3>} +6FQ C17 C[6a](C[5a]N[5a]2)(C[6a]C[6a]H)2{1|C<3>,1|N<3>,2|H<1>,2|N<2>} +6FQ C1 C[6](C[6,6]C[6,6]C[6])(N[6]C[6]H)(O){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<1>} +6FQ C2 C[6](N[6]C[6,6])(N[6]C[6]H)(O){1|C<3>,1|N<3>,1|O<1>} +6FQ N2 N[6](C[6,6]C[6,6]N[6])(C[6]N[6]O){1|H<1>,4|C<3>} +6FQ C3 C[6,6](N[6]C[6,6a]C[6a])(C[6,6]C[6]2)(N[6]C[6]){1|H<1>,1|N<3>,2|O<1>,4|C<3>} +6FQ C9 C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]C)(H){1|H<1>,4|C<3>} +6FQ C11 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +6FQ C12 C(C[6a]C[6a]2)(N) +6FQ N4 N(CC[6a]) +6FQ O1 O(C[6]N[6]2) +6FQ O2 O(C[6]C[6,6]N[6]) +6FQ C14 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +6FQ C16 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<3>,1|N<2>,1|N<3>,2|H<1>} +6FQ C18 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]N[6])(H){1|N<2>,1|N<3>,2|H<1>,3|C<3>} +6FQ C19 C[5a](C[6a]C[6a]2)(N[5a]N[5a]H)(N[5a]N[5a]){2|C<3>,2|H<1>} +6FQ N5 N[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){2|C<3>} +6FQ N6 N[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]){1|H<1>,2|C<3>} +6FQ N7 N[5a](N[5a]C[5a])(N[5a]N[5a]){1|C<3>,1|H<1>} +6FQ N8 N[5a](N[5a]C[5a]H)(N[5a]N[5a]){1|C<3>} +6FQ H1 H(N[6]C[6]2) +6FQ H2 H(C[6]C[6,6a]C[6,6]) +6FQ H3 H(C[6a]C[6,6a]C[6a]) +6FQ H4 H(C[6a]C[6a]2) +6FQ H6 H(C[6a]C[6,6a]C[6a]) +6FQ H7 H(C[6a]C[6a]2) +6FQ H8 H(C[6a]C[6a]2) +6FQ H9 H(C[6a]C[6a]2) +6FQ H10 H(C[6a]C[6a]2) +6FQ H11 H(N[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6FQ C1 O2 DOUBLE n 1.232 0.0104 1.232 0.0104 -6FQ N1 C1 SINGLE y 1.369 0.0122 1.369 0.0122 -6FQ C4 C1 SINGLE y 1.465 0.0128 1.465 0.0128 -6FQ N1 C2 SINGLE y 1.354 0.0200 1.354 0.0200 -6FQ C4 C5 DOUBLE y 1.393 0.0200 1.393 0.0200 -6FQ C4 C3 SINGLE y 1.428 0.0100 1.428 0.0100 -6FQ C5 C7 SINGLE y 1.393 0.0200 1.393 0.0200 -6FQ C2 O1 DOUBLE n 1.233 0.0164 1.233 0.0164 -6FQ C2 N2 SINGLE y 1.349 0.0188 1.349 0.0188 -6FQ N2 C3 DOUBLE y 1.330 0.0157 1.330 0.0157 -6FQ N3 C3 SINGLE y 1.391 0.0186 1.391 0.0186 -6FQ C7 C8 DOUBLE y 1.406 0.0100 1.406 0.0100 -6FQ C6 C7 SINGLE y 1.411 0.0164 1.411 0.0164 -6FQ C8 C11 SINGLE y 1.366 0.0125 1.366 0.0125 -6FQ N3 C6 SINGLE y 1.395 0.0108 1.395 0.0108 -6FQ N3 C13 SINGLE n 1.451 0.0100 1.451 0.0100 -6FQ C6 C9 DOUBLE y 1.391 0.0200 1.391 0.0200 -6FQ C10 C11 DOUBLE y 1.399 0.0124 1.399 0.0124 -6FQ C13 C14 SINGLE y 1.382 0.0100 1.382 0.0100 -6FQ C15 C14 DOUBLE y 1.385 0.0100 1.385 0.0100 -6FQ C10 C9 SINGLE y 1.392 0.0107 1.392 0.0107 -6FQ C13 C18 DOUBLE y 1.391 0.0102 1.391 0.0102 -6FQ C10 C12 SINGLE n 1.440 0.0102 1.440 0.0102 -6FQ C15 C16 SINGLE y 1.378 0.0100 1.378 0.0100 -6FQ C12 N4 TRIPLE n 1.149 0.0200 1.149 0.0200 -6FQ C17 C18 SINGLE y 1.390 0.0100 1.390 0.0100 -6FQ C17 C16 DOUBLE y 1.391 0.0100 1.391 0.0100 -6FQ C17 C19 SINGLE n 1.461 0.0100 1.461 0.0100 -6FQ C19 N6 DOUBLE y 1.324 0.0100 1.324 0.0100 -6FQ C19 N5 SINGLE y 1.335 0.0100 1.335 0.0100 -6FQ N6 N7 SINGLE y 1.358 0.0100 1.358 0.0100 -6FQ N5 N8 SINGLE y 1.342 0.0100 1.342 0.0100 -6FQ N7 N8 DOUBLE y 1.293 0.0100 1.293 0.0100 -6FQ N1 H1 SINGLE n 1.016 0.0100 0.880 0.0200 -6FQ C5 H2 SINGLE n 1.082 0.0130 0.945 0.0200 -6FQ C8 H3 SINGLE n 1.082 0.0130 0.943 0.0175 -6FQ C15 H4 SINGLE n 1.082 0.0130 0.940 0.0164 -6FQ C9 H6 SINGLE n 1.082 0.0130 0.943 0.0169 -6FQ C11 H7 SINGLE n 1.082 0.0130 0.945 0.0184 -6FQ C14 H8 SINGLE n 1.082 0.0130 0.939 0.0200 -6FQ C16 H9 SINGLE n 1.082 0.0130 0.936 0.0105 -6FQ C18 H10 SINGLE n 1.082 0.0130 0.942 0.0177 -6FQ N5 H11 SINGLE n 1.016 0.0100 0.892 0.0200 +6FQ C1 O2 DOUBLE n 1.237 0.0200 1.237 0.0200 +6FQ N1 C1 SINGLE n 1.377 0.0142 1.377 0.0142 +6FQ C4 C1 SINGLE n 1.430 0.0200 1.430 0.0200 +6FQ N1 C2 SINGLE n 1.356 0.0131 1.356 0.0131 +6FQ C4 C5 DOUBLE n 1.335 0.0110 1.335 0.0110 +6FQ C4 C3 SINGLE n 1.402 0.0200 1.402 0.0200 +6FQ C5 C7 SINGLE n 1.415 0.0176 1.415 0.0176 +6FQ C2 O1 DOUBLE n 1.211 0.0142 1.211 0.0142 +6FQ C2 N2 SINGLE n 1.310 0.0190 1.310 0.0190 +6FQ N2 C3 DOUBLE n 1.356 0.0200 1.356 0.0200 +6FQ N3 C3 SINGLE n 1.404 0.0200 1.404 0.0200 +6FQ C7 C8 DOUBLE y 1.412 0.0126 1.412 0.0126 +6FQ C6 C7 SINGLE y 1.415 0.0133 1.415 0.0133 +6FQ C8 C11 SINGLE y 1.383 0.0100 1.383 0.0100 +6FQ N3 C6 SINGLE n 1.409 0.0199 1.409 0.0199 +6FQ N3 C13 SINGLE n 1.443 0.0137 1.443 0.0137 +6FQ C6 C9 DOUBLE y 1.392 0.0117 1.392 0.0117 +6FQ C10 C11 DOUBLE y 1.392 0.0114 1.392 0.0114 +6FQ C13 C14 SINGLE y 1.380 0.0100 1.380 0.0100 +6FQ C15 C14 DOUBLE y 1.380 0.0100 1.380 0.0100 +6FQ C10 C9 SINGLE y 1.389 0.0100 1.389 0.0100 +6FQ C13 C18 DOUBLE y 1.384 0.0100 1.384 0.0100 +6FQ C10 C12 SINGLE n 1.443 0.0104 1.443 0.0104 +6FQ C15 C16 SINGLE y 1.378 0.0100 1.378 0.0100 +6FQ C12 N4 TRIPLE n 1.143 0.0104 1.143 0.0104 +6FQ C17 C18 SINGLE y 1.393 0.0100 1.393 0.0100 +6FQ C17 C16 DOUBLE y 1.390 0.0104 1.390 0.0104 +6FQ C17 C19 SINGLE n 1.462 0.0100 1.462 0.0100 +6FQ C19 N6 DOUBLE y 1.323 0.0100 1.323 0.0100 +6FQ C19 N5 SINGLE y 1.336 0.0100 1.336 0.0100 +6FQ N6 N7 SINGLE y 1.357 0.0100 1.357 0.0100 +6FQ N5 N8 SINGLE y 1.342 0.0100 1.342 0.0100 +6FQ N7 N8 DOUBLE y 1.330 0.0200 1.330 0.0200 +6FQ N1 H1 SINGLE n 1.013 0.0120 0.878 0.0200 +6FQ C5 H2 SINGLE n 1.085 0.0150 0.936 0.0108 +6FQ C8 H3 SINGLE n 1.085 0.0150 0.942 0.0180 +6FQ C15 H4 SINGLE n 1.085 0.0150 0.942 0.0193 +6FQ C9 H6 SINGLE n 1.085 0.0150 0.947 0.0100 +6FQ C11 H7 SINGLE n 1.085 0.0150 0.942 0.0177 +6FQ C14 H8 SINGLE n 1.085 0.0150 0.942 0.0127 +6FQ C16 H9 SINGLE n 1.085 0.0150 0.937 0.0115 +6FQ C18 H10 SINGLE n 1.085 0.0150 0.943 0.0186 +6FQ N5 H11 SINGLE n 1.013 0.0120 0.899 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -120,74 +165,75 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6FQ C1 N1 C2 122.468 1.50 -6FQ C1 N1 H1 119.612 1.50 -6FQ C2 N1 H1 117.920 2.31 -6FQ C3 N3 C6 120.341 1.50 -6FQ C3 N3 C13 120.347 1.66 -6FQ C6 N3 C13 119.311 1.50 -6FQ C1 C4 C5 121.477 1.50 -6FQ C1 C4 C3 119.244 1.50 -6FQ C5 C4 C3 119.279 1.50 -6FQ C4 C5 C7 121.353 1.50 -6FQ C4 C5 H2 118.990 1.50 -6FQ C7 C5 H2 119.657 1.50 -6FQ C7 C6 N3 119.753 1.50 -6FQ C7 C6 C9 119.694 1.50 -6FQ N3 C6 C9 120.553 1.50 -6FQ C5 C7 C8 121.188 1.50 -6FQ C5 C7 C6 119.461 1.50 -6FQ C8 C7 C6 119.351 1.50 -6FQ C7 C8 C11 120.802 1.50 -6FQ C7 C8 H3 119.616 1.50 -6FQ C11 C8 H3 119.572 1.50 -6FQ C11 C10 C9 118.995 1.50 -6FQ C11 C10 C12 120.529 1.50 -6FQ C9 C10 C12 120.476 1.50 -6FQ N3 C13 C14 119.707 1.74 -6FQ N3 C13 C18 119.580 1.50 -6FQ C14 C13 C18 120.713 1.50 -6FQ C14 C15 C16 120.211 1.50 -6FQ C14 C15 H4 120.105 1.50 -6FQ C16 C15 H4 119.683 1.50 -6FQ C18 C17 C16 118.987 1.50 -6FQ C18 C17 C19 120.575 2.31 -6FQ C16 C17 C19 120.438 1.50 -6FQ O2 C1 N1 119.732 1.50 -6FQ O2 C1 C4 124.146 1.50 -6FQ N1 C1 C4 116.123 1.50 -6FQ N1 C2 O1 116.886 1.50 -6FQ N1 C2 N2 122.391 2.18 -6FQ O1 C2 N2 120.723 1.50 -6FQ C2 N2 C3 118.506 1.50 -6FQ C4 C3 N2 121.268 1.50 -6FQ C4 C3 N3 119.813 1.50 -6FQ N2 C3 N3 118.918 1.50 -6FQ C6 C9 C10 120.228 1.50 -6FQ C6 C9 H6 120.390 1.61 -6FQ C10 C9 H6 119.382 1.50 -6FQ C8 C11 C10 120.940 1.50 -6FQ C8 C11 H7 119.356 1.50 -6FQ C10 C11 H7 119.704 1.50 -6FQ C10 C12 N4 177.968 1.50 -6FQ C13 C14 C15 119.600 1.50 -6FQ C13 C14 H8 119.848 1.50 -6FQ C15 C14 H8 120.552 1.50 -6FQ C15 C16 C17 120.401 1.50 -6FQ C15 C16 H9 119.853 1.50 -6FQ C17 C16 H9 119.746 1.50 -6FQ C13 C18 C17 120.087 1.81 -6FQ C13 C18 H10 120.112 1.50 -6FQ C17 C18 H10 119.800 1.50 -6FQ C17 C19 N6 126.159 1.50 -6FQ C17 C19 N5 126.147 1.50 -6FQ N6 C19 N5 107.694 1.50 -6FQ C19 N5 N8 109.263 1.50 -6FQ C19 N5 H11 128.687 3.00 -6FQ N8 N5 H11 122.051 3.00 -6FQ C19 N6 N7 106.099 1.50 -6FQ N6 N7 N8 110.720 1.50 -6FQ N5 N8 N7 106.225 1.50 +6FQ C1 N1 C2 121.673 1.50 +6FQ C1 N1 H1 119.634 3.00 +6FQ C2 N1 H1 118.693 3.00 +6FQ C3 N3 C6 120.966 3.00 +6FQ C3 N3 C13 120.309 3.00 +6FQ C6 N3 C13 118.724 3.00 +6FQ C1 C4 C5 120.871 3.00 +6FQ C1 C4 C3 118.950 3.00 +6FQ C5 C4 C3 120.179 3.00 +6FQ C4 C5 C7 119.707 3.00 +6FQ C4 C5 H2 120.281 1.50 +6FQ C7 C5 H2 120.013 1.50 +6FQ C7 C6 N3 119.724 1.72 +6FQ C7 C6 C9 120.186 1.50 +6FQ N3 C6 C9 120.090 2.12 +6FQ C5 C7 C8 121.578 2.09 +6FQ C5 C7 C6 119.187 2.65 +6FQ C8 C7 C6 119.235 1.50 +6FQ C7 C8 C11 120.878 1.50 +6FQ C7 C8 H3 119.584 1.50 +6FQ C11 C8 H3 119.539 1.50 +6FQ C11 C10 C9 120.181 1.50 +6FQ C11 C10 C12 119.696 1.50 +6FQ C9 C10 C12 120.122 1.50 +6FQ N3 C13 C14 119.922 1.50 +6FQ N3 C13 C18 119.922 1.50 +6FQ C14 C13 C18 120.156 1.50 +6FQ C14 C15 C16 120.272 1.50 +6FQ C14 C15 H4 119.801 1.50 +6FQ C16 C15 H4 119.928 1.50 +6FQ C18 C17 C16 118.992 1.50 +6FQ C18 C17 C19 120.511 3.00 +6FQ C16 C17 C19 120.497 1.50 +6FQ O2 C1 N1 120.227 3.00 +6FQ O2 C1 C4 120.739 3.00 +6FQ N1 C1 C4 119.034 3.00 +6FQ N1 C2 O1 120.320 2.87 +6FQ N1 C2 N2 121.669 1.50 +6FQ O1 C2 N2 118.010 3.00 +6FQ C2 N2 C3 118.386 3.00 +6FQ C4 C3 N2 120.287 2.97 +6FQ C4 C3 N3 120.238 2.51 +6FQ N2 C3 N3 119.475 2.01 +6FQ C6 C9 C10 120.523 1.50 +6FQ C6 C9 H6 119.952 1.50 +6FQ C10 C9 H6 119.524 1.50 +6FQ C8 C11 C10 118.996 1.50 +6FQ C8 C11 H7 120.208 1.50 +6FQ C10 C11 H7 120.795 1.50 +6FQ C10 C12 N4 180.000 3.00 +6FQ C13 C14 C15 119.992 1.50 +6FQ C13 C14 H8 119.957 1.50 +6FQ C15 C14 H8 120.051 1.50 +6FQ C15 C16 C17 120.449 1.50 +6FQ C15 C16 H9 119.813 1.50 +6FQ C17 C16 H9 119.739 1.50 +6FQ C13 C18 C17 120.139 3.00 +6FQ C13 C18 H10 120.130 1.50 +6FQ C17 C18 H10 119.731 1.50 +6FQ C17 C19 N6 126.304 1.50 +6FQ C17 C19 N5 125.971 1.50 +6FQ N6 C19 N5 107.726 1.50 +6FQ C19 N5 N8 109.193 1.50 +6FQ C19 N5 H11 129.754 3.00 +6FQ N8 N5 H11 121.053 3.00 +6FQ C19 N6 N7 106.105 1.50 +6FQ N6 N7 N8 110.678 1.50 +6FQ N5 N8 N7 106.299 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -198,102 +244,156 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6FQ const_49 O2 C1 N1 C2 180.000 10.0 2 -6FQ const_77 O1 C2 N1 C1 180.000 10.0 2 -6FQ const_33 C15 C16 C17 C18 0.000 10.0 2 -6FQ const_37 C16 C17 C18 C13 0.000 10.0 2 -6FQ sp2_sp2_6 C18 C17 C19 N6 0.000 5.0 2 -6FQ const_62 O1 C2 N2 C3 180.000 10.0 2 -6FQ const_59 C4 C3 N2 C2 0.000 10.0 2 -6FQ const_63 C4 C3 N3 C6 0.000 10.0 2 -6FQ const_79 C7 C6 N3 C3 0.000 10.0 2 -6FQ sp2_sp2_1 C14 C13 N3 C3 180.000 5.0 2 -6FQ const_93 C17 C19 N5 N8 180.000 10.0 2 -6FQ const_42 C17 C19 N6 N7 180.000 10.0 2 -6FQ const_45 C19 N5 N8 N7 0.000 10.0 2 -6FQ const_43 C19 N6 N7 N8 0.000 10.0 2 -6FQ const_44 N6 N7 N8 N5 0.000 10.0 2 -6FQ const_54 O2 C1 C4 C5 0.000 10.0 2 -6FQ const_55 N2 C3 C4 C1 0.000 10.0 2 -6FQ const_69 C1 C4 C5 C7 180.000 10.0 2 -6FQ const_72 C4 C5 C7 C8 180.000 10.0 2 -6FQ const_83 C7 C6 C9 C10 0.000 10.0 2 -6FQ const_sp2_sp2_1 N3 C6 C7 C5 0.000 5.0 2 -6FQ const_sp2_sp2_7 C5 C7 C8 C11 180.000 5.0 2 -6FQ const_sp2_sp2_9 C10 C11 C8 C7 0.000 5.0 2 -6FQ const_19 C12 C10 C9 C6 180.000 10.0 2 -6FQ const_15 C12 C10 C11 C8 180.000 10.0 2 -6FQ other_tor_1 N4 C12 C10 C11 90.000 10.0 1 -6FQ const_23 N3 C13 C14 C15 180.000 10.0 2 -6FQ const_89 N3 C13 C18 C17 180.000 10.0 2 -6FQ const_25 C13 C14 C15 C16 0.000 10.0 2 -6FQ const_29 C14 C15 C16 C17 0.000 10.0 2 +6FQ sp2_sp2_1 O2 C1 N1 C2 180.000 5.0 1 +6FQ sp2_sp2_2 O1 C2 N1 C1 180.000 5.0 1 +6FQ const_0 C15 C16 C17 C18 0.000 0.0 1 +6FQ const_1 C16 C17 C18 C13 0.000 0.0 1 +6FQ sp2_sp2_3 C18 C17 C19 N6 0.000 5.0 2 +6FQ sp2_sp2_4 O1 C2 N2 C3 180.000 5.0 1 +6FQ sp2_sp2_5 C4 C3 N2 C2 0.000 5.0 1 +6FQ sp2_sp2_6 C4 C3 N3 C6 0.000 5.0 1 +6FQ sp2_sp2_7 C7 C6 N3 C3 0.000 5.0 1 +6FQ sp2_sp2_8 C14 C13 N3 C3 180.000 5.0 2 +6FQ const_2 C17 C19 N5 N8 180.000 0.0 1 +6FQ const_3 C17 C19 N6 N7 180.000 0.0 1 +6FQ const_4 C19 N5 N8 N7 0.000 0.0 1 +6FQ const_5 C19 N6 N7 N8 0.000 0.0 1 +6FQ const_6 N6 N7 N8 N5 0.000 0.0 1 +6FQ sp2_sp2_9 O2 C1 C4 C5 0.000 5.0 1 +6FQ sp2_sp2_10 N2 C3 C4 C1 0.000 5.0 1 +6FQ sp2_sp2_11 C1 C4 C5 C7 180.000 5.0 1 +6FQ sp2_sp2_12 C4 C5 C7 C8 180.000 5.0 1 +6FQ const_7 C7 C6 C9 C10 0.000 0.0 1 +6FQ const_8 N3 C6 C7 C5 0.000 0.0 1 +6FQ const_9 C5 C7 C8 C11 180.000 0.0 1 +6FQ const_10 C10 C11 C8 C7 0.000 0.0 1 +6FQ const_11 C12 C10 C9 C6 180.000 0.0 1 +6FQ const_12 C12 C10 C11 C8 180.000 0.0 1 +6FQ const_13 N3 C13 C14 C15 180.000 0.0 1 +6FQ const_14 N3 C13 C18 C17 180.000 0.0 1 +6FQ const_15 C13 C14 C15 C16 0.000 0.0 1 +6FQ const_16 C14 C15 C16 C17 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -6FQ plan-1 C1 0.020 -6FQ plan-1 C10 0.020 -6FQ plan-1 C11 0.020 -6FQ plan-1 C12 0.020 -6FQ plan-1 C13 0.020 -6FQ plan-1 C2 0.020 -6FQ plan-1 C3 0.020 -6FQ plan-1 C4 0.020 -6FQ plan-1 C5 0.020 -6FQ plan-1 C6 0.020 -6FQ plan-1 C7 0.020 -6FQ plan-1 C8 0.020 -6FQ plan-1 C9 0.020 -6FQ plan-1 H1 0.020 -6FQ plan-1 H2 0.020 -6FQ plan-1 H3 0.020 -6FQ plan-1 H6 0.020 -6FQ plan-1 H7 0.020 -6FQ plan-1 N1 0.020 -6FQ plan-1 N2 0.020 -6FQ plan-1 N3 0.020 -6FQ plan-1 O1 0.020 -6FQ plan-1 O2 0.020 -6FQ plan-2 C13 0.020 -6FQ plan-2 C14 0.020 -6FQ plan-2 C15 0.020 -6FQ plan-2 C16 0.020 -6FQ plan-2 C17 0.020 -6FQ plan-2 C18 0.020 -6FQ plan-2 C19 0.020 -6FQ plan-2 H10 0.020 -6FQ plan-2 H4 0.020 -6FQ plan-2 H8 0.020 -6FQ plan-2 H9 0.020 -6FQ plan-2 N3 0.020 -6FQ plan-3 C17 0.020 -6FQ plan-3 C19 0.020 -6FQ plan-3 H11 0.020 -6FQ plan-3 N5 0.020 -6FQ plan-3 N6 0.020 -6FQ plan-3 N7 0.020 -6FQ plan-3 N8 0.020 +6FQ plan-1 C13 0.020 +6FQ plan-1 C14 0.020 +6FQ plan-1 C15 0.020 +6FQ plan-1 C16 0.020 +6FQ plan-1 C17 0.020 +6FQ plan-1 C18 0.020 +6FQ plan-1 C19 0.020 +6FQ plan-1 H10 0.020 +6FQ plan-1 H4 0.020 +6FQ plan-1 H8 0.020 +6FQ plan-1 H9 0.020 +6FQ plan-1 N3 0.020 +6FQ plan-2 C10 0.020 +6FQ plan-2 C11 0.020 +6FQ plan-2 C12 0.020 +6FQ plan-2 C5 0.020 +6FQ plan-2 C6 0.020 +6FQ plan-2 C7 0.020 +6FQ plan-2 C8 0.020 +6FQ plan-2 C9 0.020 +6FQ plan-2 H3 0.020 +6FQ plan-2 H6 0.020 +6FQ plan-2 H7 0.020 +6FQ plan-2 N3 0.020 +6FQ plan-3 C17 0.020 +6FQ plan-3 C19 0.020 +6FQ plan-3 H11 0.020 +6FQ plan-3 N5 0.020 +6FQ plan-3 N6 0.020 +6FQ plan-3 N7 0.020 +6FQ plan-3 N8 0.020 +6FQ plan-4 C1 0.020 +6FQ plan-4 C2 0.020 +6FQ plan-4 H1 0.020 +6FQ plan-4 N1 0.020 +6FQ plan-5 C13 0.020 +6FQ plan-5 C3 0.020 +6FQ plan-5 C6 0.020 +6FQ plan-5 N3 0.020 +6FQ plan-6 C1 0.020 +6FQ plan-6 C3 0.020 +6FQ plan-6 C4 0.020 +6FQ plan-6 C5 0.020 +6FQ plan-7 C4 0.020 +6FQ plan-7 C5 0.020 +6FQ plan-7 C7 0.020 +6FQ plan-7 H2 0.020 +6FQ plan-8 C1 0.020 +6FQ plan-8 C4 0.020 +6FQ plan-8 N1 0.020 +6FQ plan-8 O2 0.020 +6FQ plan-9 C2 0.020 +6FQ plan-9 N1 0.020 +6FQ plan-9 N2 0.020 +6FQ plan-9 O1 0.020 +6FQ plan-10 C3 0.020 +6FQ plan-10 C4 0.020 +6FQ plan-10 N2 0.020 +6FQ plan-10 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6FQ ring-1 N1 NO +6FQ ring-1 C4 NO +6FQ ring-1 C1 NO +6FQ ring-1 C2 NO +6FQ ring-1 N2 NO +6FQ ring-1 C3 NO +6FQ ring-2 C13 YES +6FQ ring-2 C15 YES +6FQ ring-2 C17 YES +6FQ ring-2 C14 YES +6FQ ring-2 C16 YES +6FQ ring-2 C18 YES +6FQ ring-3 N3 NO +6FQ ring-3 C4 NO +6FQ ring-3 C5 NO +6FQ ring-3 C6 NO +6FQ ring-3 C7 NO +6FQ ring-3 C3 NO +6FQ ring-4 C6 YES +6FQ ring-4 C7 YES +6FQ ring-4 C8 YES +6FQ ring-4 C10 YES +6FQ ring-4 C9 YES +6FQ ring-4 C11 YES +6FQ ring-5 C19 YES +6FQ ring-5 N5 YES +6FQ ring-5 N6 YES +6FQ ring-5 N7 YES +6FQ ring-5 N8 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -6FQ SMILES ACDLabs 12.01 N2C(N=C1N(c3cc(C#N)ccc3C=C1C2=O)c5cc(c4nnnn4)ccc5)=O -6FQ InChI InChI 1.03 InChI=1S/C19H10N8O2/c20-9-10-4-5-11-8-14-17(21-19(29)22-18(14)28)27(15(11)6-10)13-3-1-2-12(7-13)16-23-25-26-24-16/h1-8H,(H,22,28,29)(H,23,24,25,26) -6FQ InChIKey InChI 1.03 NDVGJTJBERLSGL-UHFFFAOYSA-N -6FQ SMILES_CANONICAL CACTVS 3.385 O=C1NC(=O)C2=Cc3ccc(cc3N(c4cccc(c4)c5[nH]nnn5)C2=N1)C#N -6FQ SMILES CACTVS 3.385 O=C1NC(=O)C2=Cc3ccc(cc3N(c4cccc(c4)c5[nH]nnn5)C2=N1)C#N -6FQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 c1cc(cc(c1)N2c3cc(ccc3C=C4C2=NC(=O)NC4=O)C#N)c5[nH]nnn5 -6FQ SMILES "OpenEye OEToolkits" 2.0.4 c1cc(cc(c1)N2c3cc(ccc3C=C4C2=NC(=O)NC4=O)C#N)c5[nH]nnn5 +6FQ SMILES ACDLabs 12.01 "N2C(N=C1N(c3cc(C#N)ccc3C=C1C2=O)c5cc(c4nnnn4)ccc5)=O" +6FQ InChI InChI 1.03 "InChI=1S/C19H10N8O2/c20-9-10-4-5-11-8-14-17(21-19(29)22-18(14)28)27(15(11)6-10)13-3-1-2-12(7-13)16-23-25-26-24-16/h1-8H,(H,22,28,29)(H,23,24,25,26)" +6FQ InChIKey InChI 1.03 NDVGJTJBERLSGL-UHFFFAOYSA-N +6FQ SMILES_CANONICAL CACTVS 3.385 "O=C1NC(=O)C2=Cc3ccc(cc3N(c4cccc(c4)c5[nH]nnn5)C2=N1)C#N" +6FQ SMILES CACTVS 3.385 "O=C1NC(=O)C2=Cc3ccc(cc3N(c4cccc(c4)c5[nH]nnn5)C2=N1)C#N" +6FQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)N2c3cc(ccc3C=C4C2=NC(=O)NC4=O)C#N)c5[nH]nnn5" +6FQ SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)N2c3cc(ccc3C=C4C2=NC(=O)NC4=O)C#N)c5[nH]nnn5" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6FQ acedrg 243 "dictionary generator" -6FQ acedrg_database 11 "data source" -6FQ rdkit 2017.03.2 "Chemoinformatics tool" -6FQ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6FQ acedrg 326 "dictionary generator" +6FQ acedrg_database 12 "data source" +6FQ rdkit 2023.03.3 "Chemoinformatics tool" +6FQ servalcat 0.4.120 'optimization tool' diff --git a/6/6FV.cif b/6/6FV.cif index e61f11730..66c2478fb 100644 --- a/6/6FV.cif +++ b/6/6FV.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,102 +7,144 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6FV 6FV 10-(4-hydroxyphenyl)-2,4-dioxo-2,3,4,10-tetrahydropyrimido[4,5-b]quinoline-8-carbonitrile NON-POLYMER 35 25 . -# +6FV 6FV "10-(4-hydroxyphenyl)-2,4-dioxo-2,3,4,10-tetrahydropyrimido[4,5-b]quinoline-8-carbonitrile" NON-POLYMER 35 25 . + data_comp_6FV -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6FV N1 N NR6 0 -0.470 -7.584 -33.302 -6FV N3 N NR6 0 -4.168 -8.267 -31.480 -6FV C4 C CR66 0 -2.018 -7.061 -31.529 -6FV C5 C CR16 0 -2.404 -6.363 -30.378 -6FV C6 C CR66 0 -4.542 -7.558 -30.323 -6FV C7 C CR66 0 -3.644 -6.593 -29.768 -6FV C8 C CR16 0 -4.021 -5.885 -28.610 -6FV C10 C CR6 0 -6.137 -7.048 -28.533 -6FV C13 C CR6 0 -5.068 -9.251 -32.059 -6FV C15 C CR16 0 -6.950 -9.773 -33.444 -6FV C17 C CR16 0 -5.748 -11.532 -32.321 -6FV C1 C CR6 0 -0.720 -6.831 -32.181 -6FV C2 C CR6 0 -1.371 -8.494 -33.788 -6FV N2 N NRD6 0 -2.578 -8.719 -33.196 -6FV C3 C CR66 0 -2.912 -8.029 -32.092 -6FV C9 C CR16 0 -5.795 -7.769 -29.680 -6FV C11 C CR16 0 -5.233 -6.109 -28.013 -6FV C12 C CSP 0 -7.406 -7.269 -27.890 -6FV N4 N NSP 0 -8.432 -7.409 -27.392 -6FV O1 O O 0 -1.046 -9.118 -34.803 -6FV O2 O O 0 0.126 -6.025 -31.786 -6FV C14 C CR16 0 -6.092 -8.834 -32.892 -6FV C16 C CR6 0 -6.781 -11.125 -33.160 -6FV C18 C CR16 0 -4.889 -10.594 -31.769 -6FV O3 O OH1 0 -7.632 -12.056 -33.707 -6FV H1 H H 0 0.294 -7.484 -33.730 -6FV H2 H H 0 -1.815 -5.725 -30.007 -6FV H3 H H 0 -3.431 -5.249 -28.242 -6FV H4 H H 0 -7.650 -9.498 -34.012 -6FV H5 H H 0 -5.634 -12.447 -32.130 -6FV H7 H H 0 -6.412 -8.395 -30.017 -6FV H8 H H 0 -5.463 -5.620 -27.237 -6FV H9 H H 0 -6.205 -7.922 -33.082 -6FV H10 H H 0 -4.192 -10.866 -31.204 -6FV H11 H H 0 -7.830 -12.769 -33.268 +6FV N1 N1 N NH1 0 -0.064 -4.414 -0.021 +6FV N3 N2 N NH0 0 -0.021 -0.180 0.015 +6FV C4 C1 C CR66 0 -1.090 -2.333 0.729 +6FV C5 C2 C CR16 0 -2.051 -1.656 1.370 +6FV C6 C3 C CR66 0 -1.044 0.528 0.794 +6FV C7 C4 C CR66 0 -2.039 -0.238 1.460 +6FV C8 C5 C CR16 0 -3.023 0.421 2.229 +6FV C10 C6 C CR6 0 -2.059 2.543 1.703 +6FV C13 C7 C CR6 0 1.060 0.521 -0.687 +6FV C15 C8 C CR16 0 3.396 0.822 -1.158 +6FV C17 C9 C CR16 0 1.762 2.009 -2.437 +6FV C1 C10 C CR6 0 -1.082 -3.792 0.676 +6FV C2 C11 C CR6 0 0.907 -3.695 -0.642 +6FV N2 N3 N N20 0 0.918 -2.375 -0.605 +6FV C3 C12 C CR66 0 -0.042 -1.631 0.056 +6FV C9 C13 C CR16 0 -1.073 1.921 0.947 +6FV C11 C14 C CR16 0 -3.037 1.797 2.349 +6FV C12 C15 C CSP 0 -2.068 3.981 1.825 +6FV N4 N4 N NSP 0 -2.076 5.120 1.922 +6FV O1 O1 O O 0 1.795 -4.249 -1.251 +6FV O2 O2 O O 0 -1.937 -4.513 1.222 +6FV C14 C16 C CR16 0 2.384 0.187 -0.459 +6FV C16 C17 C CR6 0 3.094 1.731 -2.161 +6FV C18 C18 C CR16 0 0.754 1.375 -1.731 +6FV O3 O3 O OH1 0 4.130 2.317 -2.838 +6FV H1 H1 H H 0 -0.039 -5.292 -0.067 +6FV H2 H2 H H 0 -2.755 -2.127 1.770 +6FV H3 H3 H H 0 -3.685 -0.087 2.666 +6FV H4 H4 H H 0 4.296 0.624 -0.961 +6FV H5 H5 H H 0 1.542 2.625 -3.115 +6FV H7 H7 H H 0 -0.425 2.461 0.522 +6FV H8 H8 H H 0 -3.703 2.220 2.864 +6FV H9 H9 H H 0 2.605 -0.409 0.233 +6FV H10 H10 H H 0 -0.143 1.584 -1.917 +6FV H11 H11 H H 0 3.872 2.869 -3.445 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6FV N1 N[6](C[6]C[6,6]O)(C[6]N[6]O)(H){2|C<3>} +6FV N3 N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]N[6])(C[6a]C[6a]2){3|H<1>,7|C<3>} +6FV C4 C[6,6](C[6]C[6,6a]H)(C[6,6]N[6]2)(C[6]N[6]O){1|H<1>,4|C<3>} +6FV C5 C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6])(H){1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|N<3>} +6FV C6 C[6,6a](C[6,6a]C[6a]C[6])(N[6]C[6,6]C[6a])(C[6a]C[6a]H){1|C<2>,1|N<2>,2|H<1>,4|C<3>} +6FV C7 C[6,6a](C[6,6a]C[6a]N[6])(C[6]C[6,6]H)(C[6a]C[6a]H){2|H<1>,4|C<3>} +6FV C8 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +6FV C10 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CN){1|C<3>,1|H<1>,1|N<3>} +6FV C13 C[6a](N[6]C[6,6a]C[6,6])(C[6a]C[6a]H)2{1|N<2>,2|H<1>,4|C<3>} +6FV C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +6FV C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +6FV C1 C[6](C[6,6]C[6,6]C[6])(N[6]C[6]H)(O){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<1>} +6FV C2 C[6](N[6]C[6,6])(N[6]C[6]H)(O){1|C<3>,1|N<3>,1|O<1>} +6FV N2 N[6](C[6,6]C[6,6]N[6])(C[6]N[6]O){1|H<1>,4|C<3>} +6FV C3 C[6,6](N[6]C[6,6a]C[6a])(C[6,6]C[6]2)(N[6]C[6]){1|H<1>,1|N<3>,2|O<1>,4|C<3>} +6FV C9 C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]C)(H){1|H<1>,4|C<3>} +6FV C11 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +6FV C12 C(C[6a]C[6a]2)(N) +6FV N4 N(CC[6a]) +6FV O1 O(C[6]N[6]2) +6FV O2 O(C[6]C[6,6]N[6]) +6FV C14 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +6FV C16 C[6a](C[6a]C[6a]H)2(OH){1|C<3>,2|H<1>} +6FV C18 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +6FV O3 O(C[6a]C[6a]2)(H) +6FV H1 H(N[6]C[6]2) +6FV H2 H(C[6]C[6,6a]C[6,6]) +6FV H3 H(C[6a]C[6,6a]C[6a]) +6FV H4 H(C[6a]C[6a]2) +6FV H5 H(C[6a]C[6a]2) +6FV H7 H(C[6a]C[6,6a]C[6a]) +6FV H8 H(C[6a]C[6a]2) +6FV H9 H(C[6a]C[6a]2) +6FV H10 H(C[6a]C[6a]2) +6FV H11 H(OC[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6FV C2 O1 DOUBLE n 1.233 0.0164 1.233 0.0164 -6FV N1 C2 SINGLE y 1.354 0.0200 1.354 0.0200 -6FV C2 N2 SINGLE y 1.349 0.0188 1.349 0.0188 -6FV C16 O3 SINGLE n 1.374 0.0155 1.374 0.0155 -6FV C15 C16 DOUBLE y 1.388 0.0102 1.388 0.0102 -6FV C15 C14 SINGLE y 1.383 0.0100 1.383 0.0100 -6FV N1 C1 SINGLE y 1.369 0.0122 1.369 0.0122 -6FV N2 C3 DOUBLE y 1.330 0.0157 1.330 0.0157 -6FV C17 C16 SINGLE y 1.388 0.0102 1.388 0.0102 -6FV C13 C14 DOUBLE y 1.382 0.0100 1.382 0.0100 -6FV C17 C18 DOUBLE y 1.383 0.0100 1.383 0.0100 -6FV C1 O2 DOUBLE n 1.232 0.0104 1.232 0.0104 -6FV C4 C1 SINGLE y 1.465 0.0128 1.465 0.0128 -6FV C4 C3 SINGLE y 1.428 0.0100 1.428 0.0100 -6FV N3 C3 SINGLE y 1.391 0.0186 1.391 0.0186 -6FV C13 C18 SINGLE y 1.382 0.0100 1.382 0.0100 -6FV N3 C13 SINGLE n 1.450 0.0100 1.450 0.0100 -6FV C4 C5 DOUBLE y 1.393 0.0200 1.393 0.0200 -6FV N3 C6 SINGLE y 1.395 0.0108 1.395 0.0108 -6FV C5 C7 SINGLE y 1.393 0.0200 1.393 0.0200 -6FV C6 C7 DOUBLE y 1.411 0.0164 1.411 0.0164 -6FV C6 C9 SINGLE y 1.391 0.0200 1.391 0.0200 -6FV C7 C8 SINGLE y 1.406 0.0100 1.406 0.0100 -6FV C10 C9 DOUBLE y 1.392 0.0107 1.392 0.0107 -6FV C8 C11 DOUBLE y 1.366 0.0125 1.366 0.0125 -6FV C10 C11 SINGLE y 1.399 0.0124 1.399 0.0124 -6FV C10 C12 SINGLE n 1.440 0.0102 1.440 0.0102 -6FV C12 N4 TRIPLE n 1.149 0.0200 1.149 0.0200 -6FV N1 H1 SINGLE n 1.016 0.0100 0.880 0.0200 -6FV C5 H2 SINGLE n 1.082 0.0130 0.945 0.0200 -6FV C8 H3 SINGLE n 1.082 0.0130 0.943 0.0175 -6FV C15 H4 SINGLE n 1.082 0.0130 0.942 0.0151 -6FV C17 H5 SINGLE n 1.082 0.0130 0.942 0.0151 -6FV C9 H7 SINGLE n 1.082 0.0130 0.943 0.0169 -6FV C11 H8 SINGLE n 1.082 0.0130 0.945 0.0184 -6FV C14 H9 SINGLE n 1.082 0.0130 0.938 0.0101 -6FV C18 H10 SINGLE n 1.082 0.0130 0.938 0.0101 -6FV O3 H11 SINGLE n 0.966 0.0059 0.861 0.0200 +6FV C2 O1 DOUBLE n 1.211 0.0142 1.211 0.0142 +6FV N1 C2 SINGLE n 1.356 0.0131 1.356 0.0131 +6FV C2 N2 SINGLE n 1.310 0.0190 1.310 0.0190 +6FV C16 O3 SINGLE n 1.365 0.0137 1.365 0.0137 +6FV C15 C16 DOUBLE y 1.388 0.0100 1.388 0.0100 +6FV C15 C14 SINGLE y 1.384 0.0100 1.384 0.0100 +6FV N1 C1 SINGLE n 1.377 0.0142 1.377 0.0142 +6FV N2 C3 DOUBLE n 1.356 0.0200 1.356 0.0200 +6FV C17 C16 SINGLE y 1.388 0.0100 1.388 0.0100 +6FV C13 C14 DOUBLE y 1.380 0.0100 1.380 0.0100 +6FV C17 C18 DOUBLE y 1.384 0.0100 1.384 0.0100 +6FV C1 O2 DOUBLE n 1.237 0.0200 1.237 0.0200 +6FV C4 C1 SINGLE n 1.430 0.0200 1.430 0.0200 +6FV C4 C3 SINGLE n 1.402 0.0200 1.402 0.0200 +6FV N3 C3 SINGLE n 1.404 0.0200 1.404 0.0200 +6FV C13 C18 SINGLE y 1.380 0.0100 1.380 0.0100 +6FV N3 C13 SINGLE n 1.443 0.0137 1.443 0.0137 +6FV C4 C5 DOUBLE n 1.335 0.0110 1.335 0.0110 +6FV N3 C6 SINGLE n 1.409 0.0199 1.409 0.0199 +6FV C5 C7 SINGLE n 1.415 0.0176 1.415 0.0176 +6FV C6 C7 DOUBLE y 1.415 0.0133 1.415 0.0133 +6FV C6 C9 SINGLE y 1.392 0.0117 1.392 0.0117 +6FV C7 C8 SINGLE y 1.412 0.0126 1.412 0.0126 +6FV C10 C9 DOUBLE y 1.389 0.0100 1.389 0.0100 +6FV C8 C11 DOUBLE y 1.383 0.0100 1.383 0.0100 +6FV C10 C11 SINGLE y 1.392 0.0114 1.392 0.0114 +6FV C10 C12 SINGLE n 1.443 0.0104 1.443 0.0104 +6FV C12 N4 TRIPLE n 1.143 0.0104 1.143 0.0104 +6FV N1 H1 SINGLE n 1.013 0.0120 0.878 0.0200 +6FV C5 H2 SINGLE n 1.085 0.0150 0.936 0.0108 +6FV C8 H3 SINGLE n 1.085 0.0150 0.942 0.0180 +6FV C15 H4 SINGLE n 1.085 0.0150 0.942 0.0153 +6FV C17 H5 SINGLE n 1.085 0.0150 0.942 0.0153 +6FV C9 H7 SINGLE n 1.085 0.0150 0.947 0.0100 +6FV C11 H8 SINGLE n 1.085 0.0150 0.942 0.0177 +6FV C14 H9 SINGLE n 1.085 0.0150 0.940 0.0100 +6FV C18 H10 SINGLE n 1.085 0.0150 0.940 0.0100 +6FV O3 H11 SINGLE n 0.966 0.0059 0.858 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -111,66 +152,67 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6FV C2 N1 C1 122.468 1.50 -6FV C2 N1 H1 117.920 2.31 -6FV C1 N1 H1 119.612 1.50 -6FV C3 N3 C13 120.347 1.66 -6FV C3 N3 C6 120.341 1.50 -6FV C13 N3 C6 119.311 1.50 -6FV C1 C4 C3 119.244 1.50 -6FV C1 C4 C5 121.477 1.50 -6FV C3 C4 C5 119.279 1.50 -6FV C4 C5 C7 121.353 1.50 -6FV C4 C5 H2 118.990 1.50 -6FV C7 C5 H2 119.657 1.50 -6FV N3 C6 C7 119.753 1.50 -6FV N3 C6 C9 120.553 1.50 -6FV C7 C6 C9 119.694 1.50 -6FV C5 C7 C6 119.461 1.50 -6FV C5 C7 C8 121.188 1.50 -6FV C6 C7 C8 119.351 1.50 -6FV C7 C8 C11 120.802 1.50 -6FV C7 C8 H3 119.616 1.50 -6FV C11 C8 H3 119.572 1.50 -6FV C9 C10 C11 118.995 1.50 -6FV C9 C10 C12 120.476 1.50 -6FV C11 C10 C12 120.529 1.50 -6FV C14 C13 C18 121.172 1.50 -6FV C14 C13 N3 119.414 1.74 -6FV C18 C13 N3 119.414 1.74 -6FV C16 C15 C14 119.999 1.50 -6FV C16 C15 H4 119.821 1.50 -6FV C14 C15 H4 120.179 1.50 -6FV C16 C17 C18 119.999 1.50 -6FV C16 C17 H5 119.821 1.50 -6FV C18 C17 H5 120.179 1.50 -6FV N1 C1 O2 119.732 1.50 -6FV N1 C1 C4 116.123 1.50 -6FV O2 C1 C4 124.146 1.50 -6FV O1 C2 N1 116.886 1.50 -6FV O1 C2 N2 120.723 1.50 -6FV N1 C2 N2 122.391 2.18 -6FV C2 N2 C3 118.506 1.50 -6FV N2 C3 C4 121.268 1.50 -6FV N2 C3 N3 118.918 1.50 -6FV C4 C3 N3 119.813 1.50 -6FV C6 C9 C10 120.228 1.50 -6FV C6 C9 H7 120.390 1.61 -6FV C10 C9 H7 119.382 1.50 -6FV C8 C11 C10 120.940 1.50 -6FV C8 C11 H8 119.356 1.50 -6FV C10 C11 H8 119.704 1.50 -6FV C10 C12 N4 177.968 1.50 -6FV C15 C14 C13 119.565 1.50 -6FV C15 C14 H9 120.229 1.50 -6FV C13 C14 H9 120.206 1.50 -6FV O3 C16 C15 120.151 3.00 -6FV O3 C16 C17 120.151 3.00 -6FV C15 C16 C17 119.699 1.50 -6FV C17 C18 C13 119.565 1.50 -6FV C17 C18 H10 120.229 1.50 -6FV C13 C18 H10 120.206 1.50 -6FV C16 O3 H11 120.000 3.00 +6FV C2 N1 C1 121.673 1.50 +6FV C2 N1 H1 118.693 3.00 +6FV C1 N1 H1 119.634 3.00 +6FV C3 N3 C13 120.309 3.00 +6FV C3 N3 C6 120.966 3.00 +6FV C13 N3 C6 118.724 3.00 +6FV C1 C4 C3 118.950 3.00 +6FV C1 C4 C5 120.871 3.00 +6FV C3 C4 C5 120.179 3.00 +6FV C4 C5 C7 119.707 3.00 +6FV C4 C5 H2 120.281 1.50 +6FV C7 C5 H2 120.013 1.50 +6FV N3 C6 C7 119.724 1.72 +6FV N3 C6 C9 120.090 2.12 +6FV C7 C6 C9 120.186 1.50 +6FV C5 C7 C6 119.187 2.65 +6FV C5 C7 C8 121.578 2.09 +6FV C6 C7 C8 119.235 1.50 +6FV C7 C8 C11 120.878 1.50 +6FV C7 C8 H3 119.584 1.50 +6FV C11 C8 H3 119.539 1.50 +6FV C9 C10 C11 120.181 1.50 +6FV C9 C10 C12 120.122 1.50 +6FV C11 C10 C12 119.696 1.50 +6FV C14 C13 C18 120.025 1.50 +6FV C14 C13 N3 119.987 1.50 +6FV C18 C13 N3 119.987 1.50 +6FV C16 C15 C14 120.272 1.50 +6FV C16 C15 H4 119.860 1.50 +6FV C14 C15 H4 119.868 1.50 +6FV C16 C17 C18 120.272 1.50 +6FV C16 C17 H5 119.860 1.50 +6FV C18 C17 H5 119.868 1.50 +6FV N1 C1 O2 120.227 3.00 +6FV N1 C1 C4 119.034 3.00 +6FV O2 C1 C4 120.739 3.00 +6FV O1 C2 N1 120.320 2.87 +6FV O1 C2 N2 118.010 3.00 +6FV N1 C2 N2 121.669 1.50 +6FV C2 N2 C3 118.386 3.00 +6FV N2 C3 C4 120.287 2.97 +6FV N2 C3 N3 119.475 2.01 +6FV C4 C3 N3 120.238 2.51 +6FV C6 C9 C10 120.523 1.50 +6FV C6 C9 H7 119.952 1.50 +6FV C10 C9 H7 119.524 1.50 +6FV C8 C11 C10 118.996 1.50 +6FV C8 C11 H8 120.208 1.50 +6FV C10 C11 H8 120.795 1.50 +6FV C10 C12 N4 180.000 3.00 +6FV C15 C14 C13 119.861 1.50 +6FV C15 C14 H9 119.896 1.50 +6FV C13 C14 H9 120.243 1.50 +6FV O3 C16 C15 120.146 3.00 +6FV O3 C16 C17 120.146 3.00 +6FV C15 C16 C17 119.708 1.50 +6FV C17 C18 C13 119.861 1.50 +6FV C17 C18 H10 119.896 1.50 +6FV C13 C18 H10 120.243 1.50 +6FV C16 O3 H11 109.970 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -181,90 +223,139 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6FV const_71 O2 C1 N1 C2 180.000 10.0 2 -6FV const_43 O1 C2 N1 C1 180.000 10.0 2 -6FV const_35 O3 C16 C17 C18 180.000 10.0 2 -6FV const_37 C16 C17 C18 C13 0.000 10.0 2 -6FV const_46 O1 C2 N2 C3 180.000 10.0 2 -6FV const_47 C4 C3 N2 C2 0.000 10.0 2 -6FV const_60 N2 C3 N3 C13 0.000 10.0 2 -6FV const_77 C7 C6 N3 C3 0.000 10.0 2 -6FV sp2_sp2_3 C14 C13 N3 C3 180.000 5.0 2 -6FV sp2_sp2_1 C15 C16 O3 H11 180.000 5.0 2 -6FV const_55 O2 C1 C4 C3 180.000 10.0 2 -6FV const_49 N2 C3 C4 C1 0.000 10.0 2 -6FV const_63 C1 C4 C5 C7 180.000 10.0 2 -6FV const_65 C4 C5 C7 C6 0.000 10.0 2 -6FV const_83 N3 C6 C9 C10 180.000 10.0 2 -6FV const_sp2_sp2_1 N3 C6 C7 C5 0.000 5.0 2 -6FV const_sp2_sp2_7 C5 C7 C8 C11 180.000 5.0 2 -6FV const_sp2_sp2_9 C10 C11 C8 C7 0.000 5.0 2 -6FV const_19 C12 C10 C9 C6 180.000 10.0 2 -6FV const_15 C12 C10 C11 C8 180.000 10.0 2 -6FV other_tor_1 N4 C12 C10 C9 90.000 10.0 1 -6FV const_21 C18 C13 C14 C15 0.000 10.0 2 -6FV const_73 C14 C13 C18 C17 0.000 10.0 2 -6FV const_25 C13 C14 C15 C16 0.000 10.0 2 -6FV const_30 C14 C15 C16 O3 180.000 10.0 2 +6FV sp2_sp2_1 O2 C1 N1 C2 180.000 5.0 1 +6FV sp2_sp2_2 O1 C2 N1 C1 180.000 5.0 1 +6FV const_0 O3 C16 C17 C18 180.000 0.0 1 +6FV const_1 C16 C17 C18 C13 0.000 0.0 1 +6FV sp2_sp2_3 O1 C2 N2 C3 180.000 5.0 1 +6FV sp2_sp2_4 C4 C3 N2 C2 0.000 5.0 1 +6FV sp2_sp2_5 N2 C3 N3 C13 0.000 5.0 1 +6FV sp2_sp2_6 C7 C6 N3 C3 0.000 5.0 1 +6FV sp2_sp2_7 C14 C13 N3 C3 180.000 5.0 2 +6FV sp2_sp2_8 C15 C16 O3 H11 180.000 5.0 2 +6FV sp2_sp2_9 O2 C1 C4 C3 180.000 5.0 1 +6FV sp2_sp2_10 N2 C3 C4 C1 0.000 5.0 1 +6FV sp2_sp2_11 C1 C4 C5 C7 180.000 5.0 1 +6FV sp2_sp2_12 C4 C5 C7 C6 0.000 5.0 1 +6FV const_2 N3 C6 C9 C10 180.000 0.0 1 +6FV const_3 N3 C6 C7 C5 0.000 0.0 1 +6FV const_4 C5 C7 C8 C11 180.000 0.0 1 +6FV const_5 C10 C11 C8 C7 0.000 0.0 1 +6FV const_6 C12 C10 C9 C6 180.000 0.0 1 +6FV const_7 C12 C10 C11 C8 180.000 0.0 1 +6FV const_8 C18 C13 C14 C15 0.000 0.0 1 +6FV const_9 C14 C13 C18 C17 0.000 0.0 1 +6FV const_10 C13 C14 C15 C16 0.000 0.0 1 +6FV const_11 C14 C15 C16 O3 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -6FV plan-1 C1 0.020 -6FV plan-1 C10 0.020 -6FV plan-1 C11 0.020 -6FV plan-1 C12 0.020 -6FV plan-1 C13 0.020 -6FV plan-1 C2 0.020 -6FV plan-1 C3 0.020 -6FV plan-1 C4 0.020 -6FV plan-1 C5 0.020 -6FV plan-1 C6 0.020 -6FV plan-1 C7 0.020 -6FV plan-1 C8 0.020 -6FV plan-1 C9 0.020 -6FV plan-1 H1 0.020 -6FV plan-1 H2 0.020 -6FV plan-1 H3 0.020 -6FV plan-1 H7 0.020 -6FV plan-1 H8 0.020 -6FV plan-1 N1 0.020 -6FV plan-1 N2 0.020 -6FV plan-1 N3 0.020 -6FV plan-1 O1 0.020 -6FV plan-1 O2 0.020 -6FV plan-2 C13 0.020 -6FV plan-2 C14 0.020 -6FV plan-2 C15 0.020 -6FV plan-2 C16 0.020 -6FV plan-2 C17 0.020 -6FV plan-2 C18 0.020 -6FV plan-2 H10 0.020 -6FV plan-2 H4 0.020 -6FV plan-2 H5 0.020 -6FV plan-2 H9 0.020 -6FV plan-2 N3 0.020 -6FV plan-2 O3 0.020 +6FV plan-1 C13 0.020 +6FV plan-1 C14 0.020 +6FV plan-1 C15 0.020 +6FV plan-1 C16 0.020 +6FV plan-1 C17 0.020 +6FV plan-1 C18 0.020 +6FV plan-1 H10 0.020 +6FV plan-1 H4 0.020 +6FV plan-1 H5 0.020 +6FV plan-1 H9 0.020 +6FV plan-1 N3 0.020 +6FV plan-1 O3 0.020 +6FV plan-2 C10 0.020 +6FV plan-2 C11 0.020 +6FV plan-2 C12 0.020 +6FV plan-2 C5 0.020 +6FV plan-2 C6 0.020 +6FV plan-2 C7 0.020 +6FV plan-2 C8 0.020 +6FV plan-2 C9 0.020 +6FV plan-2 H3 0.020 +6FV plan-2 H7 0.020 +6FV plan-2 H8 0.020 +6FV plan-2 N3 0.020 +6FV plan-3 C1 0.020 +6FV plan-3 C2 0.020 +6FV plan-3 H1 0.020 +6FV plan-3 N1 0.020 +6FV plan-4 C13 0.020 +6FV plan-4 C3 0.020 +6FV plan-4 C6 0.020 +6FV plan-4 N3 0.020 +6FV plan-5 C1 0.020 +6FV plan-5 C3 0.020 +6FV plan-5 C4 0.020 +6FV plan-5 C5 0.020 +6FV plan-6 C4 0.020 +6FV plan-6 C5 0.020 +6FV plan-6 C7 0.020 +6FV plan-6 H2 0.020 +6FV plan-7 C1 0.020 +6FV plan-7 C4 0.020 +6FV plan-7 N1 0.020 +6FV plan-7 O2 0.020 +6FV plan-8 C2 0.020 +6FV plan-8 N1 0.020 +6FV plan-8 N2 0.020 +6FV plan-8 O1 0.020 +6FV plan-9 C3 0.020 +6FV plan-9 C4 0.020 +6FV plan-9 N2 0.020 +6FV plan-9 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6FV ring-1 N1 NO +6FV ring-1 C4 NO +6FV ring-1 C1 NO +6FV ring-1 C2 NO +6FV ring-1 N2 NO +6FV ring-1 C3 NO +6FV ring-2 C13 YES +6FV ring-2 C15 YES +6FV ring-2 C17 YES +6FV ring-2 C14 YES +6FV ring-2 C16 YES +6FV ring-2 C18 YES +6FV ring-3 N3 NO +6FV ring-3 C4 NO +6FV ring-3 C5 NO +6FV ring-3 C6 NO +6FV ring-3 C7 NO +6FV ring-3 C3 NO +6FV ring-4 C6 YES +6FV ring-4 C7 YES +6FV ring-4 C8 YES +6FV ring-4 C10 YES +6FV ring-4 C9 YES +6FV ring-4 C11 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -6FV SMILES ACDLabs 12.01 N3C(C2=Cc4c(N(c1ccc(cc1)O)C2=NC3=O)cc(cc4)C#N)=O -6FV InChI InChI 1.03 InChI=1S/C18H10N4O3/c19-9-10-1-2-11-8-14-16(20-18(25)21-17(14)24)22(15(11)7-10)12-3-5-13(23)6-4-12/h1-8,23H,(H,21,24,25) -6FV InChIKey InChI 1.03 JAOMIQIQBBRLQX-UHFFFAOYSA-N -6FV SMILES_CANONICAL CACTVS 3.385 Oc1ccc(cc1)N2c3cc(ccc3C=C4C(=O)NC(=O)N=C24)C#N -6FV SMILES CACTVS 3.385 Oc1ccc(cc1)N2c3cc(ccc3C=C4C(=O)NC(=O)N=C24)C#N -6FV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 c1cc(ccc1N2c3cc(ccc3C=C4C2=NC(=O)NC4=O)C#N)O -6FV SMILES "OpenEye OEToolkits" 2.0.4 c1cc(ccc1N2c3cc(ccc3C=C4C2=NC(=O)NC4=O)C#N)O +6FV SMILES ACDLabs 12.01 "N3C(C2=Cc4c(N(c1ccc(cc1)O)C2=NC3=O)cc(cc4)C#N)=O" +6FV InChI InChI 1.03 "InChI=1S/C18H10N4O3/c19-9-10-1-2-11-8-14-16(20-18(25)21-17(14)24)22(15(11)7-10)12-3-5-13(23)6-4-12/h1-8,23H,(H,21,24,25)" +6FV InChIKey InChI 1.03 JAOMIQIQBBRLQX-UHFFFAOYSA-N +6FV SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(cc1)N2c3cc(ccc3C=C4C(=O)NC(=O)N=C24)C#N" +6FV SMILES CACTVS 3.385 "Oc1ccc(cc1)N2c3cc(ccc3C=C4C(=O)NC(=O)N=C24)C#N" +6FV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1N2c3cc(ccc3C=C4C2=NC(=O)NC4=O)C#N)O" +6FV SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1N2c3cc(ccc3C=C4C2=NC(=O)NC4=O)C#N)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6FV acedrg 243 "dictionary generator" -6FV acedrg_database 11 "data source" -6FV rdkit 2017.03.2 "Chemoinformatics tool" -6FV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6FV acedrg 326 "dictionary generator" +6FV acedrg_database 12 "data source" +6FV rdkit 2023.03.3 "Chemoinformatics tool" +6FV servalcat 0.4.120 'optimization tool' diff --git a/6/6IC.cif b/6/6IC.cif index d079e07c6..76dff1f96 100644 --- a/6/6IC.cif +++ b/6/6IC.cif @@ -7,186 +7,267 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6IC 6IC 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol NON-POLYMER 75 44 . +6IC 6IC "4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol" NON-POLYMER 75 44 . data_comp_6IC loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6IC C22 C CR16 0 -5.284 2.802 -22.340 -6IC C21 C CR16 0 -5.434 2.940 -23.696 -6IC C23 C CR6 0 -4.024 2.885 -21.765 -6IC C20 C CR66 0 -3.000 3.263 -23.989 -6IC C24 C CR6 0 -2.890 3.110 -22.533 -6IC C19 C CR66 0 -4.320 3.170 -24.540 -6IC C17 C CR6 0 -3.447 3.531 -26.768 -6IC C14 C CH2 0 7.195 2.947 -22.316 -6IC C13 C CH2 0 5.470 2.385 -24.148 -6IC C18 C CR16 0 -4.510 3.308 -25.939 -6IC C01 C CR66 0 2.210 3.703 -23.744 -6IC C02 C CR66 0 1.482 4.915 -23.858 -6IC C03 C CR6 0 3.378 6.116 -23.232 -6IC C04 C CR6 0 3.583 3.801 -23.351 -6IC C05 C CR16 0 1.510 2.492 -24.031 -6IC C06 C CR6 0 -0.465 3.626 -24.498 -6IC C07 C CR6 0 0.125 4.864 -24.245 -6IC C08 C CR6 0 -1.893 3.500 -24.915 -6IC C09 C CH2 0 5.065 7.450 -22.182 -6IC C10 C CH2 0 4.197 1.730 -22.108 -6IC C11 C CH1 0 5.550 1.361 -21.507 -6IC C12 C CH1 0 6.719 1.962 -23.380 -6IC C15 C CH2 0 6.403 2.541 -21.048 -6IC C16 C CR16 0 -2.156 3.627 -26.268 -6IC C25 C CT 0 5.286 8.915 -21.831 -6IC C26 C CH2 0 4.269 9.406 -20.789 -6IC C27 C CH1 0 3.941 10.833 -21.202 -6IC C28 C CH2 0 3.998 10.807 -22.720 -6IC C29 C CH2 0 6.411 10.326 -23.506 -6IC C30 C CH2 0 7.430 9.525 -22.743 -6IC C31 C CH2 0 6.749 9.168 -21.437 -6IC C32 C CSP 0 -1.616 3.180 -21.866 -6IC C33 C CSP 0 -0.563 3.229 -21.163 -6IC F01 F F 0 -0.594 5.998 -24.361 -6IC F02 F F 0 4.901 11.707 -20.683 -6IC F23 F F 0 -3.915 2.744 -20.430 -6IC N01 N NRD6 0 2.092 6.116 -23.597 -6IC N02 N NRD6 0 4.128 5.011 -23.111 -6IC N03 N NRD6 0 0.235 2.469 -24.391 -6IC N04 N NR6 0 4.374 2.691 -23.211 -6IC N05 N NT1 0 6.399 0.782 -22.560 -6IC N06 N NT 0 5.086 9.831 -23.024 -6IC O01 O O2 0 3.891 7.326 -23.003 -6IC O02 O OH1 0 -3.659 3.661 -28.120 -6IC H1 H H 0 -6.032 2.651 -21.802 -6IC H2 H H 0 -6.291 2.882 -24.072 -6IC H3 H H 0 8.160 2.861 -22.169 -6IC H4 H H 0 6.990 3.869 -22.578 -6IC H5 H H 0 5.671 3.172 -24.688 -6IC H6 H H 0 5.194 1.665 -24.745 -6IC H7 H H 0 -5.378 3.247 -26.301 -6IC H8 H H 0 1.974 1.674 -23.962 -6IC H9 H H 0 4.955 6.932 -21.355 -6IC H10 H H 0 5.848 7.107 -22.665 -6IC H11 H H 0 3.630 2.122 -21.418 -6IC H12 H H 0 3.760 0.927 -22.445 -6IC H13 H H 0 5.433 0.715 -20.773 -6IC H14 H H 0 7.450 1.751 -24.005 -6IC H15 H H 0 5.838 3.278 -20.736 -6IC H16 H H 0 7.009 2.273 -20.326 -6IC H17 H H 0 -1.437 3.780 -26.859 -6IC H18 H H 0 3.462 8.850 -20.797 -6IC H19 H H 0 4.657 9.386 -19.889 -6IC H20 H H 0 3.035 11.082 -20.898 -6IC H21 H H 0 4.213 11.686 -23.079 -6IC H22 H H 0 3.153 10.506 -23.097 -6IC H23 H H 0 6.502 10.177 -24.481 -6IC H24 H H 0 6.511 11.293 -23.318 -6IC H25 H H 0 8.232 10.049 -22.560 -6IC H26 H H 0 7.672 8.710 -23.218 -6IC H27 H H 0 6.814 9.896 -20.800 -6IC H28 H H 0 7.144 8.373 -21.045 -6IC H29 H H 0 0.282 3.244 -20.740 -6IC H30 H H 0 6.051 0.092 -22.997 -6IC H33 H H 0 -4.342 4.100 -28.409 +6IC C22 C1 C CR16 0 -5.431 3.432 -23.594 +6IC C21 C2 C CR16 0 -5.223 3.120 -24.905 +6IC C23 C3 C CR6 0 -4.356 3.706 -22.778 +6IC C20 C4 C CR66 0 -2.775 3.323 -24.641 +6IC C24 C5 C CR6 0 -3.054 3.674 -23.244 +6IC C19 C6 C CR66 0 -3.921 3.048 -25.448 +6IC C17 C7 C CR6 0 -2.526 2.598 -27.370 +6IC C14 C8 C CH2 0 7.706 1.429 -23.286 +6IC C13 C9 C CH2 0 5.291 2.177 -24.025 +6IC C18 C10 C CR16 0 -3.768 2.700 -26.811 +6IC C01 C11 C CR66 0 2.429 3.723 -23.591 +6IC C02 C12 C CR66 0 1.556 4.839 -23.609 +6IC C03 C13 C CR6 0 3.164 6.167 -22.603 +6IC C04 C14 C CR6 0 3.722 3.938 -22.967 +6IC C05 C15 C CR16 0 1.888 2.532 -24.112 +6IC C06 C16 C CR6 0 -0.160 3.448 -24.605 +6IC C07 C17 C CR6 0 0.272 4.691 -24.170 +6IC C08 C18 C CR6 0 -1.484 3.254 -25.271 +6IC C09 C19 C CH2 0 4.735 7.680 -21.542 +6IC C10 C20 C CH2 0 5.256 2.736 -21.499 +6IC C11 C21 C CH1 0 6.209 1.537 -21.353 +6IC C12 C22 C CH1 0 6.249 1.043 -23.620 +6IC C15 C23 C CH2 0 7.682 1.750 -21.765 +6IC C16 C24 C CR16 0 -1.403 2.829 -26.595 +6IC C25 C25 C CT 0 4.906 9.198 -21.280 +6IC C26 C26 C CH2 0 3.878 9.748 -20.282 +6IC C27 C27 C CH1 0 3.244 10.969 -20.951 +6IC C28 C28 C CH2 0 3.422 10.775 -22.436 +6IC C29 C29 C CH2 0 5.882 10.657 -23.025 +6IC C30 C30 C CH2 0 6.997 9.974 -22.268 +6IC C31 C31 C CH2 0 6.362 9.563 -20.951 +6IC C32 C32 C CSP 0 -2.074 3.969 -22.238 +6IC C33 C33 C CSP 0 -1.304 4.200 -21.363 +6IC F01 F1 F F 0 -0.562 5.760 -24.203 +6IC F02 F2 F F 0 3.920 12.100 -20.528 +6IC F23 F3 F F 0 -4.588 4.020 -21.492 +6IC N01 N1 N N20 0 1.941 6.062 -23.115 +6IC N02 N2 N N20 0 4.049 5.168 -22.535 +6IC N03 N3 N N20 0 0.699 2.414 -24.654 +6IC N04 N4 N NH0 0 4.753 2.982 -22.884 +6IC N05 N5 N N31 0 5.791 0.517 -22.325 +6IC N06 N6 N N30 0 4.654 9.948 -22.564 +6IC O01 O1 O O 0 3.442 7.397 -22.149 +6IC O02 O2 O OH1 0 -2.319 2.258 -28.675 +6IC H1 H1 H H 0 -6.302 3.468 -23.252 +6IC H2 H2 H H 0 -5.966 2.925 -25.457 +6IC H3 H3 H H 0 8.003 2.206 -23.800 +6IC H4 H4 H H 0 8.306 0.679 -23.465 +6IC H5 H5 H H 0 5.757 2.777 -24.630 +6IC H6 H6 H H 0 4.560 1.790 -24.516 +6IC H7 H7 H H 0 -4.529 2.511 -27.332 +6IC H8 H8 H H 0 2.421 1.767 -24.098 +6IC H9 H9 H H 0 5.450 7.369 -22.138 +6IC H10 H10 H H 0 4.814 7.192 -20.695 +6IC H11 H11 H H 0 4.493 2.592 -20.914 +6IC H12 H12 H H 0 5.713 3.535 -21.187 +6IC H13 H13 H H 0 6.162 1.171 -20.436 +6IC H14 H14 H H 0 6.236 0.325 -24.299 +6IC H15 H15 H H 0 8.262 1.134 -21.277 +6IC H16 H16 H H 0 7.976 2.668 -21.598 +6IC H17 H17 H H 0 -0.553 2.794 -27.002 +6IC H18 H18 H H 0 4.302 10.005 -19.435 +6IC H19 H19 H H 0 3.188 9.081 -20.077 +6IC H20 H20 H H 0 2.283 11.045 -20.728 +6IC H21 H21 H H 0 2.657 10.304 -22.819 +6IC H22 H22 H H 0 3.517 11.635 -22.894 +6IC H23 H23 H H 0 5.849 11.623 -22.805 +6IC H24 H24 H H 0 5.999 10.553 -24.003 +6IC H25 H25 H H 0 7.741 10.586 -22.123 +6IC H26 H26 H H 0 7.321 9.197 -22.759 +6IC H27 H27 H H 0 6.404 10.297 -20.319 +6IC H28 H28 H H 0 6.831 8.804 -20.572 +6IC H29 H29 H H 0 -0.692 4.382 -20.669 +6IC H30 H30 H H 0 6.038 -0.331 -22.136 +6IC H33 H33 H H 0 -3.042 2.125 -29.121 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6IC C22 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]F)(H){1|C<2>,2|C<3>} +6IC C21 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|F<1>,1|H<1>,3|C<3>} +6IC C23 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(F){1|H<1>,2|C<3>} +6IC C20 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]2)(C[6a]C[6a]C){1|F<1>,1|N<2>,3|C<3>,3|H<1>} +6IC C24 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]F)(CC){1|H<1>,4|C<3>} +6IC C19 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{1|C<2>,1|H<1>,1|O<2>,3|C<3>} +6IC C17 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(OH){3|C<3>} +6IC C14 C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]HH)(H)2{1|C<4>,1|N<3>,4|H<1>} +6IC C13 C[6](C[5,6]N[5,6]C[5]H)(N[6]C[6a]C[6])(H)2{1|C<3>,1|N<2>,2|C<4>,5|H<1>} +6IC C18 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(H){2|H<1>,3|C<3>} +6IC C01 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6a]N[6])(C[6a]N[6a]H){1|F<1>,2|C<3>,2|C<4>} +6IC C02 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]F)(N[6a]C[6a]){1|C<3>,1|H<1>,1|N<3>,1|O<2>,2|N<2>} +6IC C03 C[6a](N[6a]C[6a,6a])(N[6a]C[6a])(OC){1|N<3>,2|C<3>} +6IC C04 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(N[6]C[6]2){1|C<3>,1|O<2>,2|C<4>,2|N<2>,5|H<1>} +6IC C05 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(H){1|N<3>,2|C<3>,2|N<2>} +6IC C06 C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]F)(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +6IC C07 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]N[6a])(F){5|C<3>} +6IC C08 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(C[6a]C[6a]H){1|C<2>,1|F<1>,1|O<2>,5|C<3>} +6IC C09 C(C[5,5]N[5,5]C[5]2)(OC[6a])(H)2 +6IC C10 C[6](C[5,6]N[5,6]C[5]H)(N[6]C[6a]C[6])(H)2{1|C<3>,1|N<2>,2|C<4>,5|H<1>} +6IC C11 C[5,6](N[5,6]C[5,6]H)(C[5]C[5]HH)(C[6]N[6]HH)(H){1|C<3>,1|C<4>,3|H<1>} +6IC C12 C[5,6](N[5,6]C[5,6]H)(C[5]C[5]HH)(C[6]N[6]HH)(H){1|C<3>,1|C<4>,3|H<1>} +6IC C15 C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]HH)(H)2{1|C<4>,1|N<3>,4|H<1>} +6IC C16 C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,3|C<3>} +6IC C25 C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)2(CHHO){1|F<1>,7|H<1>} +6IC C26 C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]FH)(H)2{2|C<4>,4|H<1>} +6IC C27 C[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)(F)(H){3|C<4>} +6IC C28 C[5](N[5,5]C[5,5]C[5])(C[5]C[5]FH)(H)2{3|C<4>,4|H<1>} +6IC C29 C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(H)2{3|C<4>,4|H<1>} +6IC C30 C[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)(H)2{3|C<4>} +6IC C31 C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]HH)(H)2{2|C<4>,4|H<1>} +6IC C32 C(C[6a]C[6a,6a]C[6a])(CH) +6IC C33 C(CC[6a])(H) +6IC F01 F(C[6a]C[6a,6a]C[6a]) +6IC F02 F(C[5]C[5]2H) +6IC F23 F(C[6a]C[6a]2) +6IC N01 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]O){1|F<1>,3|C<3>} +6IC N02 N[6a](C[6a]C[6a,6a]N[6])(C[6a]N[6a]O){2|C<3>,2|C<4>} +6IC N03 N[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2){1|F<1>,4|C<3>} +6IC N04 N[6](C[6a]C[6a,6a]N[6a])(C[6]C[5,6]HH)2{1|N<3>,2|C<4>,2|H<1>,3|C<3>} +6IC N05 N[5,6](C[5,6]C[5]C[6]H)2(H){1|N<3>,8|H<1>} +6IC N06 N[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)2{1|F<1>,7|H<1>} +6IC O01 O(C[6a]N[6a]2)(CC[5,5]HH) +6IC O02 O(C[6a]C[6a]2)(H) +6IC H1 H(C[6a]C[6a]2) +6IC H2 H(C[6a]C[6a,6a]C[6a]) +6IC H3 H(C[5]C[5,6]C[5]H) +6IC H4 H(C[5]C[5,6]C[5]H) +6IC H5 H(C[6]C[5,6]N[6]H) +6IC H6 H(C[6]C[5,6]N[6]H) +6IC H7 H(C[6a]C[6a,6a]C[6a]) +6IC H8 H(C[6a]C[6a,6a]N[6a]) +6IC H9 H(CC[5,5]HO) +6IC H10 H(CC[5,5]HO) +6IC H11 H(C[6]C[5,6]N[6]H) +6IC H12 H(C[6]C[5,6]N[6]H) +6IC H13 H(C[5,6]N[5,6]C[5]C[6]) +6IC H14 H(C[5,6]N[5,6]C[5]C[6]) +6IC H15 H(C[5]C[5,6]C[5]H) +6IC H16 H(C[5]C[5,6]C[5]H) +6IC H17 H(C[6a]C[6a]2) +6IC H18 H(C[5]C[5,5]C[5]H) +6IC H19 H(C[5]C[5,5]C[5]H) +6IC H20 H(C[5]C[5]2F) +6IC H21 H(C[5]N[5,5]C[5]H) +6IC H22 H(C[5]N[5,5]C[5]H) +6IC H23 H(C[5]N[5,5]C[5]H) +6IC H24 H(C[5]N[5,5]C[5]H) +6IC H25 H(C[5]C[5]2H) +6IC H26 H(C[5]C[5]2H) +6IC H27 H(C[5]C[5,5]C[5]H) +6IC H28 H(C[5]C[5,5]C[5]H) +6IC H29 H(CC) +6IC H30 H(N[5,6]C[5,6]2) +6IC H33 H(OC[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6IC C17 O02 SINGLE n 1.374 0.0155 1.374 0.0155 -6IC C17 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 -6IC C17 C18 SINGLE y 1.366 0.0100 1.366 0.0100 -6IC C08 C16 SINGLE y 1.375 0.0116 1.375 0.0116 +6IC C17 O02 SINGLE n 1.360 0.0130 1.360 0.0130 +6IC C17 C16 DOUBLE y 1.386 0.0100 1.386 0.0100 +6IC C17 C18 SINGLE y 1.368 0.0100 1.368 0.0100 +6IC C08 C16 SINGLE y 1.379 0.0200 1.379 0.0200 6IC C19 C18 DOUBLE y 1.417 0.0100 1.417 0.0100 -6IC C05 N03 DOUBLE y 1.318 0.0104 1.318 0.0104 -6IC C06 N03 SINGLE y 1.346 0.0115 1.346 0.0115 -6IC C06 C08 SINGLE n 1.491 0.0100 1.491 0.0100 -6IC C20 C08 DOUBLE y 1.426 0.0169 1.426 0.0169 -6IC C01 C05 SINGLE y 1.414 0.0200 1.414 0.0200 -6IC C06 C07 DOUBLE y 1.387 0.0114 1.387 0.0114 -6IC C20 C19 SINGLE y 1.425 0.0121 1.425 0.0121 -6IC C21 C19 SINGLE y 1.415 0.0105 1.415 0.0105 -6IC C20 C24 SINGLE y 1.431 0.0185 1.431 0.0185 -6IC C01 C02 DOUBLE y 1.421 0.0106 1.421 0.0106 -6IC C01 C04 SINGLE y 1.429 0.0121 1.429 0.0121 -6IC C02 C07 SINGLE y 1.411 0.0100 1.411 0.0100 -6IC C07 F01 SINGLE n 1.348 0.0100 1.348 0.0100 -6IC C13 N04 SINGLE n 1.469 0.0100 1.469 0.0100 -6IC C13 C12 SINGLE n 1.517 0.0200 1.517 0.0200 -6IC C29 N06 SINGLE n 1.493 0.0100 1.493 0.0100 -6IC C29 C30 SINGLE n 1.504 0.0200 1.504 0.0200 -6IC C04 N04 SINGLE n 1.364 0.0191 1.364 0.0191 -6IC C10 N04 SINGLE n 1.469 0.0100 1.469 0.0100 -6IC C02 N01 SINGLE y 1.370 0.0100 1.370 0.0100 +6IC C05 N03 DOUBLE y 1.311 0.0100 1.311 0.0100 +6IC C06 N03 SINGLE y 1.345 0.0133 1.345 0.0133 +6IC C06 C08 SINGLE n 1.490 0.0100 1.490 0.0100 +6IC C20 C08 DOUBLE y 1.425 0.0106 1.425 0.0106 +6IC C01 C05 SINGLE y 1.403 0.0107 1.403 0.0107 +6IC C06 C07 DOUBLE y 1.387 0.0127 1.387 0.0127 +6IC C20 C19 SINGLE y 1.424 0.0118 1.424 0.0118 +6IC C21 C19 SINGLE y 1.415 0.0121 1.415 0.0121 +6IC C20 C24 SINGLE y 1.427 0.0200 1.427 0.0200 +6IC C01 C02 DOUBLE y 1.418 0.0100 1.418 0.0100 +6IC C01 C04 SINGLE y 1.427 0.0175 1.427 0.0175 +6IC C02 C07 SINGLE y 1.410 0.0103 1.410 0.0103 +6IC C07 F01 SINGLE n 1.356 0.0100 1.356 0.0100 +6IC C13 N04 SINGLE n 1.469 0.0135 1.469 0.0135 +6IC C13 C12 SINGLE n 1.524 0.0143 1.524 0.0143 +6IC C29 N06 SINGLE n 1.477 0.0143 1.477 0.0143 +6IC C29 C30 SINGLE n 1.516 0.0193 1.516 0.0193 +6IC C04 N04 SINGLE n 1.394 0.0110 1.394 0.0110 +6IC C10 N04 SINGLE n 1.469 0.0135 1.469 0.0135 +6IC C02 N01 SINGLE y 1.379 0.0162 1.379 0.0162 6IC C04 N02 DOUBLE y 1.339 0.0118 1.339 0.0118 -6IC C22 C21 DOUBLE y 1.367 0.0106 1.367 0.0106 -6IC C28 N06 SINGLE n 1.493 0.0100 1.493 0.0100 -6IC C25 N06 SINGLE n 1.512 0.0185 1.512 0.0185 -6IC C10 C11 SINGLE n 1.517 0.0200 1.517 0.0200 -6IC C30 C31 SINGLE n 1.517 0.0200 1.517 0.0200 -6IC C03 N02 SINGLE y 1.328 0.0113 1.328 0.0113 -6IC C27 C28 SINGLE n 1.519 0.0102 1.519 0.0102 -6IC C03 N01 DOUBLE y 1.327 0.0114 1.327 0.0114 -6IC C03 O01 SINGLE n 1.330 0.0100 1.330 0.0100 -6IC C12 N05 SINGLE n 1.474 0.0159 1.474 0.0159 -6IC C14 C12 SINGLE n 1.524 0.0163 1.524 0.0163 -6IC C11 N05 SINGLE n 1.474 0.0159 1.474 0.0159 -6IC C24 C32 SINGLE n 1.438 0.0108 1.438 0.0108 -6IC C23 C24 DOUBLE y 1.381 0.0100 1.381 0.0100 -6IC C09 O01 SINGLE n 1.432 0.0125 1.432 0.0125 -6IC C09 C25 SINGLE n 1.517 0.0161 1.517 0.0161 -6IC C11 C15 SINGLE n 1.524 0.0163 1.524 0.0163 -6IC C22 C23 SINGLE y 1.380 0.0128 1.380 0.0128 -6IC C25 C31 SINGLE n 1.535 0.0114 1.535 0.0114 -6IC C25 C26 SINGLE n 1.535 0.0114 1.535 0.0114 -6IC C32 C33 TRIPLE n 1.177 0.0144 1.177 0.0144 -6IC C23 F23 SINGLE n 1.346 0.0104 1.346 0.0104 -6IC C27 F02 SINGLE n 1.398 0.0100 1.398 0.0100 -6IC C26 C27 SINGLE n 1.521 0.0178 1.521 0.0178 -6IC C14 C15 SINGLE n 1.546 0.0122 1.546 0.0122 -6IC C22 H1 SINGLE n 1.082 0.0130 0.934 0.0100 -6IC C21 H2 SINGLE n 1.082 0.0130 0.938 0.0105 -6IC C14 H3 SINGLE n 1.089 0.0100 0.980 0.0188 -6IC C14 H4 SINGLE n 1.089 0.0100 0.980 0.0188 -6IC C13 H5 SINGLE n 1.089 0.0100 0.975 0.0156 -6IC C13 H6 SINGLE n 1.089 0.0100 0.975 0.0156 -6IC C18 H7 SINGLE n 1.082 0.0130 0.942 0.0157 -6IC C05 H8 SINGLE n 1.082 0.0130 0.943 0.0200 -6IC C09 H9 SINGLE n 1.089 0.0100 0.981 0.0167 -6IC C09 H10 SINGLE n 1.089 0.0100 0.981 0.0167 -6IC C10 H11 SINGLE n 1.089 0.0100 0.975 0.0156 -6IC C10 H12 SINGLE n 1.089 0.0100 0.975 0.0156 -6IC C11 H13 SINGLE n 1.089 0.0100 0.985 0.0128 -6IC C12 H14 SINGLE n 1.089 0.0100 0.985 0.0128 -6IC C15 H15 SINGLE n 1.089 0.0100 0.980 0.0188 -6IC C15 H16 SINGLE n 1.089 0.0100 0.980 0.0188 -6IC C16 H17 SINGLE n 1.082 0.0130 0.942 0.0177 -6IC C26 H18 SINGLE n 1.089 0.0100 0.980 0.0164 -6IC C26 H19 SINGLE n 1.089 0.0100 0.980 0.0164 -6IC C27 H20 SINGLE n 1.089 0.0100 0.988 0.0103 -6IC C28 H21 SINGLE n 1.089 0.0100 0.973 0.0155 -6IC C28 H22 SINGLE n 1.089 0.0100 0.973 0.0155 -6IC C29 H23 SINGLE n 1.089 0.0100 0.990 0.0100 -6IC C29 H24 SINGLE n 1.089 0.0100 0.990 0.0100 -6IC C30 H25 SINGLE n 1.089 0.0100 0.975 0.0172 -6IC C30 H26 SINGLE n 1.089 0.0100 0.975 0.0172 -6IC C31 H27 SINGLE n 1.089 0.0100 0.970 0.0100 -6IC C31 H28 SINGLE n 1.089 0.0100 0.970 0.0100 -6IC C33 H29 SINGLE n 1.048 0.0100 0.940 0.0200 -6IC N05 H30 SINGLE n 1.036 0.0160 0.888 0.0200 -6IC O02 H33 SINGLE n 0.966 0.0059 0.861 0.0200 +6IC C22 C21 DOUBLE y 1.366 0.0100 1.366 0.0100 +6IC C28 N06 SINGLE n 1.477 0.0143 1.477 0.0143 +6IC C25 N06 SINGLE n 1.501 0.0148 1.501 0.0148 +6IC C10 C11 SINGLE n 1.524 0.0143 1.524 0.0143 +6IC C30 C31 SINGLE n 1.517 0.0100 1.517 0.0100 +6IC C03 N02 SINGLE y 1.330 0.0122 1.330 0.0122 +6IC C27 C28 SINGLE n 1.508 0.0200 1.508 0.0200 +6IC C03 N01 DOUBLE y 1.330 0.0124 1.330 0.0124 +6IC C03 O01 SINGLE n 1.333 0.0112 1.333 0.0112 +6IC C12 N05 SINGLE n 1.469 0.0100 1.469 0.0100 +6IC C14 C12 SINGLE n 1.536 0.0135 1.536 0.0135 +6IC C11 N05 SINGLE n 1.469 0.0100 1.469 0.0100 +6IC C24 C32 SINGLE n 1.434 0.0100 1.434 0.0100 +6IC C23 C24 DOUBLE y 1.381 0.0122 1.381 0.0122 +6IC C09 O01 SINGLE n 1.435 0.0199 1.435 0.0199 +6IC C09 C25 SINGLE n 1.525 0.0160 1.525 0.0160 +6IC C11 C15 SINGLE n 1.536 0.0135 1.536 0.0135 +6IC C22 C23 SINGLE y 1.380 0.0154 1.380 0.0154 +6IC C25 C31 SINGLE n 1.524 0.0100 1.524 0.0100 +6IC C25 C26 SINGLE n 1.524 0.0100 1.524 0.0100 +6IC C32 C33 TRIPLE n 1.188 0.0100 1.188 0.0100 +6IC C23 F23 SINGLE n 1.344 0.0112 1.344 0.0112 +6IC C27 F02 SINGLE n 1.384 0.0200 1.384 0.0200 +6IC C26 C27 SINGLE n 1.522 0.0190 1.522 0.0190 +6IC C14 C15 SINGLE n 1.547 0.0151 1.547 0.0151 +6IC C22 H1 SINGLE n 1.085 0.0150 0.936 0.0134 +6IC C21 H2 SINGLE n 1.085 0.0150 0.947 0.0162 +6IC C14 H3 SINGLE n 1.092 0.0100 0.977 0.0200 +6IC C14 H4 SINGLE n 1.092 0.0100 0.977 0.0200 +6IC C13 H5 SINGLE n 1.092 0.0100 0.971 0.0191 +6IC C13 H6 SINGLE n 1.092 0.0100 0.971 0.0191 +6IC C18 H7 SINGLE n 1.085 0.0150 0.941 0.0133 +6IC C05 H8 SINGLE n 1.085 0.0150 0.940 0.0183 +6IC C09 H9 SINGLE n 1.092 0.0100 0.981 0.0102 +6IC C09 H10 SINGLE n 1.092 0.0100 0.981 0.0102 +6IC C10 H11 SINGLE n 1.092 0.0100 0.971 0.0191 +6IC C10 H12 SINGLE n 1.092 0.0100 0.971 0.0191 +6IC C11 H13 SINGLE n 1.092 0.0100 0.988 0.0138 +6IC C12 H14 SINGLE n 1.092 0.0100 0.988 0.0138 +6IC C15 H15 SINGLE n 1.092 0.0100 0.977 0.0200 +6IC C15 H16 SINGLE n 1.092 0.0100 0.977 0.0200 +6IC C16 H17 SINGLE n 1.085 0.0150 0.943 0.0100 +6IC C26 H18 SINGLE n 1.092 0.0100 0.980 0.0175 +6IC C26 H19 SINGLE n 1.092 0.0100 0.980 0.0175 +6IC C27 H20 SINGLE n 1.092 0.0100 0.989 0.0116 +6IC C28 H21 SINGLE n 1.092 0.0100 0.977 0.0189 +6IC C28 H22 SINGLE n 1.092 0.0100 0.977 0.0189 +6IC C29 H23 SINGLE n 1.092 0.0100 0.990 0.0100 +6IC C29 H24 SINGLE n 1.092 0.0100 0.990 0.0100 +6IC C30 H25 SINGLE n 1.092 0.0100 0.974 0.0166 +6IC C30 H26 SINGLE n 1.092 0.0100 0.974 0.0166 +6IC C31 H27 SINGLE n 1.092 0.0100 0.969 0.0100 +6IC C31 H28 SINGLE n 1.092 0.0100 0.969 0.0100 +6IC C33 H29 SINGLE n 1.044 0.0220 0.943 0.0200 +6IC N05 H30 SINGLE n 1.018 0.0520 0.896 0.0200 +6IC O02 H33 SINGLE n 0.966 0.0059 0.858 0.0200 loop_ _chem_comp_angle.comp_id @@ -195,157 +276,157 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6IC C21 C22 C23 119.009 1.50 -6IC C21 C22 H1 120.497 1.50 -6IC C23 C22 H1 120.494 1.50 -6IC C19 C21 C22 120.807 1.50 -6IC C19 C21 H2 119.564 1.50 -6IC C22 C21 H2 119.628 1.50 -6IC C24 C23 C22 120.141 1.50 -6IC C24 C23 F23 120.327 1.50 -6IC C22 C23 F23 119.531 1.50 -6IC C08 C20 C19 119.598 1.50 -6IC C08 C20 C24 121.147 2.52 -6IC C19 C20 C24 119.254 1.50 -6IC C20 C24 C32 119.529 1.50 -6IC C20 C24 C23 120.408 1.50 -6IC C32 C24 C23 120.063 1.50 -6IC C18 C19 C20 119.356 1.50 -6IC C18 C19 C21 120.265 1.50 -6IC C20 C19 C21 120.379 1.50 -6IC O02 C17 C16 119.611 3.00 -6IC O02 C17 C18 119.611 3.00 -6IC C16 C17 C18 120.778 1.50 -6IC C12 C14 C15 104.138 1.50 -6IC C12 C14 H3 110.757 1.50 -6IC C12 C14 H4 110.757 1.50 -6IC C15 C14 H3 110.963 1.50 -6IC C15 C14 H4 110.963 1.50 -6IC H3 C14 H4 109.100 1.50 -6IC N04 C13 C12 109.465 1.87 -6IC N04 C13 H5 109.337 1.50 -6IC N04 C13 H6 109.337 1.50 -6IC C12 C13 H5 109.446 1.50 -6IC C12 C13 H6 109.446 1.50 -6IC H5 C13 H6 108.243 1.50 -6IC C17 C18 C19 120.730 1.50 -6IC C17 C18 H7 119.567 1.50 -6IC C19 C18 H7 119.703 1.50 -6IC C05 C01 C02 118.634 2.01 -6IC C05 C01 C04 122.388 1.75 -6IC C02 C01 C04 118.978 1.50 -6IC C01 C02 C07 119.814 1.79 -6IC C01 C02 N01 121.268 1.50 -6IC C07 C02 N01 118.918 1.50 -6IC N02 C03 N01 123.190 1.50 -6IC N02 C03 O01 118.383 3.00 -6IC N01 C03 O01 118.427 3.00 -6IC C01 C04 N04 120.904 1.50 -6IC C01 C04 N02 120.448 1.65 -6IC N04 C04 N02 118.649 1.50 -6IC N03 C05 C01 122.780 1.50 -6IC N03 C05 H8 118.665 1.50 -6IC C01 C05 H8 118.555 1.50 -6IC N03 C06 C08 116.737 1.50 -6IC N03 C06 C07 120.766 1.50 -6IC C08 C06 C07 122.497 1.62 -6IC C06 C07 C02 119.834 1.50 -6IC C06 C07 F01 120.019 1.50 -6IC C02 C07 F01 120.147 1.50 -6IC C16 C08 C06 119.241 1.50 -6IC C16 C08 C20 119.288 1.50 -6IC C06 C08 C20 121.471 2.15 -6IC O01 C09 C25 107.798 2.27 -6IC O01 C09 H9 109.812 1.50 -6IC O01 C09 H10 109.812 1.50 -6IC C25 C09 H9 109.454 1.50 -6IC C25 C09 H10 109.454 1.50 -6IC H9 C09 H10 108.490 1.59 -6IC N04 C10 C11 109.465 1.87 -6IC N04 C10 H11 109.337 1.50 -6IC N04 C10 H12 109.337 1.50 -6IC C11 C10 H11 109.446 1.50 -6IC C11 C10 H12 109.446 1.50 -6IC H11 C10 H12 108.243 1.50 -6IC C10 C11 N05 109.737 2.48 -6IC C10 C11 C15 114.614 3.00 -6IC C10 C11 H13 109.725 1.82 -6IC N05 C11 C15 102.591 1.95 -6IC N05 C11 H13 109.673 1.63 -6IC C15 C11 H13 109.877 1.87 -6IC C13 C12 N05 109.737 2.48 -6IC C13 C12 C14 114.614 3.00 -6IC C13 C12 H14 109.725 1.82 -6IC N05 C12 C14 102.591 1.95 -6IC N05 C12 H14 109.673 1.63 -6IC C14 C12 H14 109.877 1.87 -6IC C11 C15 C14 104.138 1.50 -6IC C11 C15 H15 110.757 1.50 -6IC C11 C15 H16 110.757 1.50 -6IC C14 C15 H15 110.963 1.50 -6IC C14 C15 H16 110.963 1.50 -6IC H15 C15 H16 109.100 1.50 -6IC C17 C16 C08 120.249 1.50 -6IC C17 C16 H17 120.433 1.50 -6IC C08 C16 H17 119.318 1.50 -6IC N06 C25 C09 112.134 2.01 -6IC N06 C25 C31 104.544 2.17 -6IC N06 C25 C26 104.544 2.17 -6IC C09 C25 C31 113.078 2.77 -6IC C09 C25 C26 113.078 2.77 -6IC C31 C25 C26 116.412 3.00 -6IC C25 C26 C27 104.607 1.50 -6IC C25 C26 H18 110.841 1.50 -6IC C25 C26 H19 110.841 1.50 -6IC C27 C26 H18 110.819 1.50 -6IC C27 C26 H19 110.819 1.50 -6IC H18 C26 H19 108.883 1.55 -6IC C28 C27 F02 111.272 2.12 -6IC C28 C27 C26 104.689 1.79 -6IC C28 C27 H20 110.611 1.50 -6IC F02 C27 C26 109.888 1.96 -6IC F02 C27 H20 111.335 1.50 -6IC C26 C27 H20 110.819 1.50 -6IC N06 C28 C27 104.060 1.52 -6IC N06 C28 H21 110.538 1.50 -6IC N06 C28 H22 110.538 1.50 -6IC C27 C28 H21 111.107 1.50 -6IC C27 C28 H22 111.107 1.50 -6IC H21 C28 H22 109.098 1.50 -6IC N06 C29 C30 104.974 1.78 -6IC N06 C29 H23 110.538 1.50 -6IC N06 C29 H24 110.538 1.50 -6IC C30 C29 H23 111.019 1.50 -6IC C30 C29 H24 111.019 1.50 -6IC H23 C29 H24 109.037 1.50 -6IC C29 C30 C31 104.800 1.98 -6IC C29 C30 H25 110.664 2.37 -6IC C29 C30 H26 110.664 2.37 -6IC C31 C30 H25 108.246 3.00 -6IC C31 C30 H26 108.246 3.00 -6IC H25 C30 H26 108.234 3.00 -6IC C30 C31 C25 104.607 1.50 -6IC C30 C31 H27 111.152 1.50 -6IC C30 C31 H28 111.152 1.50 -6IC C25 C31 H27 110.841 1.50 -6IC C25 C31 H28 110.841 1.50 -6IC H27 C31 H28 108.960 1.50 -6IC C24 C32 C33 177.922 1.50 +6IC C21 C22 C23 119.001 1.50 +6IC C21 C22 H1 120.510 1.50 +6IC C23 C22 H1 120.489 1.50 +6IC C19 C21 C22 121.073 1.50 +6IC C19 C21 H2 119.481 1.50 +6IC C22 C21 H2 119.446 1.50 +6IC C24 C23 C22 120.226 1.61 +6IC C24 C23 F23 120.275 1.50 +6IC C22 C23 F23 119.499 1.50 +6IC C08 C20 C19 119.420 1.50 +6IC C08 C20 C24 121.904 3.00 +6IC C19 C20 C24 118.676 1.50 +6IC C20 C24 C32 119.778 2.98 +6IC C20 C24 C23 120.461 1.50 +6IC C32 C24 C23 119.761 1.86 +6IC C18 C19 C20 119.191 1.50 +6IC C18 C19 C21 120.247 1.50 +6IC C20 C19 C21 120.563 1.50 +6IC O02 C17 C16 118.940 3.00 +6IC O02 C17 C18 120.451 3.00 +6IC C16 C17 C18 120.609 1.50 +6IC C12 C14 C15 104.155 1.50 +6IC C12 C14 H3 110.705 2.91 +6IC C12 C14 H4 110.705 2.91 +6IC C15 C14 H3 110.779 3.00 +6IC C15 C14 H4 110.779 3.00 +6IC H3 C14 H4 109.590 3.00 +6IC N04 C13 C12 109.923 3.00 +6IC N04 C13 H5 109.319 1.50 +6IC N04 C13 H6 109.319 1.50 +6IC C12 C13 H5 109.381 1.50 +6IC C12 C13 H6 109.381 1.50 +6IC H5 C13 H6 108.204 1.50 +6IC C17 C18 C19 120.626 1.50 +6IC C17 C18 H7 119.586 1.50 +6IC C19 C18 H7 119.787 1.50 +6IC C05 C01 C02 117.359 1.50 +6IC C05 C01 C04 123.329 3.00 +6IC C02 C01 C04 119.312 1.59 +6IC C01 C02 C07 118.687 2.06 +6IC C01 C02 N01 121.596 1.50 +6IC C07 C02 N01 119.716 1.50 +6IC N02 C03 N01 123.386 2.35 +6IC N02 C03 O01 118.289 3.00 +6IC N01 C03 O01 118.324 3.00 +6IC C01 C04 N04 121.365 1.50 +6IC C01 C04 N02 121.139 1.50 +6IC N04 C04 N02 117.496 1.50 +6IC N03 C05 C01 123.323 3.00 +6IC N03 C05 H8 118.255 1.50 +6IC C01 C05 H8 118.422 2.05 +6IC N03 C06 C08 116.306 1.50 +6IC N03 C06 C07 121.457 1.50 +6IC C08 C06 C07 122.237 2.44 +6IC C06 C07 C02 120.552 1.50 +6IC C06 C07 F01 120.245 1.50 +6IC C02 C07 F01 119.204 1.50 +6IC C16 C08 C06 119.296 2.50 +6IC C16 C08 C20 119.181 1.50 +6IC C06 C08 C20 121.524 3.00 +6IC O01 C09 C25 107.203 3.00 +6IC O01 C09 H9 109.837 1.50 +6IC O01 C09 H10 109.837 1.50 +6IC C25 C09 H9 109.555 1.50 +6IC C25 C09 H10 109.555 1.50 +6IC H9 C09 H10 108.297 1.59 +6IC N04 C10 C11 109.923 3.00 +6IC N04 C10 H11 109.319 1.50 +6IC N04 C10 H12 109.319 1.50 +6IC C11 C10 H11 109.381 1.50 +6IC C11 C10 H12 109.381 1.50 +6IC H11 C10 H12 108.204 1.50 +6IC C10 C11 N05 109.475 3.00 +6IC C10 C11 C15 113.900 3.00 +6IC C10 C11 H13 110.055 2.35 +6IC N05 C11 C15 102.730 3.00 +6IC N05 C11 H13 109.791 2.66 +6IC C15 C11 H13 109.766 3.00 +6IC C13 C12 N05 109.475 3.00 +6IC C13 C12 C14 113.900 3.00 +6IC C13 C12 H14 110.055 2.35 +6IC N05 C12 C14 102.730 3.00 +6IC N05 C12 H14 109.791 2.66 +6IC C14 C12 H14 109.766 3.00 +6IC C11 C15 C14 104.155 1.50 +6IC C11 C15 H15 110.705 2.91 +6IC C11 C15 H16 110.705 2.91 +6IC C14 C15 H15 110.779 3.00 +6IC C14 C15 H16 110.779 3.00 +6IC H15 C15 H16 109.590 3.00 +6IC C17 C16 C08 120.973 2.98 +6IC C17 C16 H17 120.044 1.50 +6IC C08 C16 H17 118.982 1.50 +6IC N06 C25 C09 111.335 3.00 +6IC N06 C25 C31 104.588 3.00 +6IC N06 C25 C26 104.588 3.00 +6IC C09 C25 C31 112.703 3.00 +6IC C09 C25 C26 112.703 3.00 +6IC C31 C25 C26 112.980 1.78 +6IC C25 C26 C27 104.330 1.50 +6IC C25 C26 H18 110.719 1.50 +6IC C25 C26 H19 110.719 1.50 +6IC C27 C26 H18 110.665 1.50 +6IC C27 C26 H19 110.665 1.50 +6IC H18 C26 H19 108.893 2.15 +6IC C28 C27 F02 111.332 3.00 +6IC C28 C27 C26 104.697 2.67 +6IC C28 C27 H20 110.622 1.50 +6IC F02 C27 C26 108.680 1.70 +6IC F02 C27 H20 111.293 3.00 +6IC C26 C27 H20 111.741 1.50 +6IC N06 C28 C27 104.007 3.00 +6IC N06 C28 H21 110.626 1.50 +6IC N06 C28 H22 110.626 1.50 +6IC C27 C28 H21 111.122 1.50 +6IC C27 C28 H22 111.122 1.50 +6IC H21 C28 H22 109.011 2.07 +6IC N06 C29 C30 104.646 3.00 +6IC N06 C29 H23 110.626 1.50 +6IC N06 C29 H24 110.626 1.50 +6IC C30 C29 H23 111.073 1.50 +6IC C30 C29 H24 111.073 1.50 +6IC H23 C29 H24 108.941 1.50 +6IC C29 C30 C31 104.808 3.00 +6IC C29 C30 H25 110.694 1.50 +6IC C29 C30 H26 110.694 1.50 +6IC C31 C30 H25 111.100 1.50 +6IC C31 C30 H26 111.100 1.50 +6IC H25 C30 H26 108.841 2.20 +6IC C30 C31 C25 105.157 1.50 +6IC C30 C31 H27 110.988 1.50 +6IC C30 C31 H28 110.988 1.50 +6IC C25 C31 H27 110.719 1.50 +6IC C25 C31 H28 110.719 1.50 +6IC H27 C31 H28 109.312 1.50 +6IC C24 C32 C33 180.000 3.00 6IC C32 C33 H29 180.000 3.00 -6IC C02 N01 C03 118.643 1.50 -6IC C04 N02 C03 117.474 1.50 -6IC C05 N03 C06 118.172 1.50 -6IC C13 N04 C04 122.605 3.00 -6IC C13 N04 C10 114.791 1.50 -6IC C04 N04 C10 122.605 3.00 -6IC C12 N05 C11 107.317 3.00 -6IC C12 N05 H30 115.083 3.00 -6IC C11 N05 H30 115.083 3.00 -6IC C29 N06 C28 118.438 3.00 -6IC C29 N06 C25 108.987 2.83 -6IC C28 N06 C25 108.987 2.83 -6IC C03 O01 C09 117.287 1.50 -6IC C17 O02 H33 120.000 3.00 +6IC C02 N01 C03 117.035 1.50 +6IC C04 N02 C03 117.531 1.50 +6IC C05 N03 C06 118.622 1.50 +6IC C13 N04 C04 121.911 3.00 +6IC C13 N04 C10 116.178 2.69 +6IC C04 N04 C10 121.911 3.00 +6IC C12 N05 C11 108.544 3.00 +6IC C12 N05 H30 112.975 3.00 +6IC C11 N05 H30 112.975 3.00 +6IC C29 N06 C28 113.897 1.50 +6IC C29 N06 C25 109.065 3.00 +6IC C28 N06 C25 109.065 3.00 +6IC C03 O01 C09 117.578 1.50 +6IC C17 O02 H33 110.465 3.00 loop_ _chem_comp_tor.comp_id @@ -357,54 +438,52 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6IC const_49 C19 C21 C22 C23 0.000 10.0 2 -6IC const_74 C21 C22 C23 F23 180.000 10.0 2 -6IC const_sp2_sp2_1 C05 C01 C02 C07 0.000 5.0 2 -6IC const_72 C05 C01 C04 N04 0.000 10.0 2 -6IC const_13 C02 C01 C05 N03 0.000 10.0 2 -6IC const_26 C01 C02 C07 F01 180.000 10.0 2 -6IC const_sp2_sp2_5 C01 C02 N01 C03 0.000 5.0 2 -6IC const_sp2_sp2_8 O01 C03 N01 C02 180.000 5.0 2 -6IC const_10 O01 C03 N02 C04 180.000 10.0 2 -6IC sp2_sp2_11 N02 C03 O01 C09 180.000 5.0 2 -6IC const_11 C01 C04 N02 C03 0.000 10.0 2 -6IC sp2_sp2_7 C01 C04 N04 C13 180.000 5.0 2 -6IC const_17 C01 C05 N03 C06 0.000 10.0 2 -6IC const_22 N03 C06 C07 F01 180.000 10.0 2 -6IC sp2_sp2_5 N03 C06 C08 C16 0.000 5.0 2 -6IC const_20 C08 C06 N03 C05 180.000 10.0 2 -6IC const_35 C06 C08 C16 C17 180.000 10.0 2 -6IC sp3_sp3_106 O01 C09 C25 N06 180.000 10.0 3 -6IC sp3_sp3_103 C25 C09 O01 C03 180.000 10.0 3 -6IC sp3_sp3_1 N04 C10 C11 N05 60.000 10.0 3 -6IC sp2_sp3_7 C13 N04 C10 C11 0.000 10.0 6 -6IC const_55 C18 C19 C21 C22 180.000 10.0 2 -6IC sp3_sp3_34 C10 C11 C15 C14 180.000 10.0 3 -6IC sp3_sp3_10 C10 C11 N05 C12 -60.000 10.0 3 -6IC sp3_sp3_16 C13 C12 N05 C11 60.000 10.0 3 -6IC sp3_sp3_127 C09 C25 C26 C27 60.000 10.0 3 -6IC sp3_sp3_118 C09 C25 C31 C30 60.000 10.0 3 -6IC sp3_sp3_42 C09 C25 N06 C29 -60.000 10.0 3 -6IC sp3_sp3_62 C25 C26 C27 F02 60.000 10.0 3 -6IC sp3_sp3_55 F02 C27 C28 N06 -60.000 10.0 3 -6IC sp3_sp3_47 C27 C28 N06 C29 60.000 10.0 3 -6IC sp3_sp3_76 N06 C29 C30 C31 60.000 10.0 3 -6IC sp3_sp3_71 C30 C29 N06 C28 60.000 10.0 3 -6IC sp3_sp3_85 C29 C30 C31 C25 -60.000 10.0 3 -6IC const_68 F23 C23 C24 C32 0.000 10.0 2 -6IC other_tor_3 C24 C32 C33 H29 180.000 10.0 1 -6IC const_29 C16 C08 C20 C19 0.000 10.0 2 -6IC const_64 C08 C20 C24 C32 0.000 10.0 2 -6IC const_57 C18 C19 C20 C08 0.000 10.0 2 -6IC other_tor_1 C33 C32 C24 C20 90.000 10.0 1 -6IC const_45 C17 C18 C19 C20 0.000 10.0 2 -6IC const_38 C08 C16 C17 O02 180.000 10.0 2 -6IC sp2_sp2_1 C16 C17 O02 H33 180.000 5.0 2 -6IC const_43 O02 C17 C18 C19 180.000 10.0 2 -6IC sp3_sp3_25 C13 C12 C14 C15 -60.000 10.0 3 -6IC sp3_sp3_133 C12 C14 C15 C11 180.000 10.0 3 -6IC sp3_sp3_94 N05 C12 C13 N04 180.000 10.0 3 -6IC sp2_sp3_4 C04 N04 C13 C12 180.000 10.0 6 +6IC const_0 C19 C21 C22 C23 0.000 0.0 1 +6IC const_1 C21 C22 C23 F23 180.000 0.0 1 +6IC const_2 C05 C01 C02 C07 0.000 0.0 1 +6IC const_3 C05 C01 C04 N04 0.000 0.0 1 +6IC const_4 C02 C01 C05 N03 0.000 0.0 1 +6IC const_5 C01 C02 C07 F01 180.000 0.0 1 +6IC const_6 C01 C02 N01 C03 0.000 0.0 1 +6IC const_7 O01 C03 N01 C02 180.000 0.0 1 +6IC const_8 O01 C03 N02 C04 180.000 0.0 1 +6IC sp2_sp2_1 N02 C03 O01 C09 180.000 5.0 2 +6IC const_9 C01 C04 N02 C03 0.000 0.0 1 +6IC sp2_sp2_2 C01 C04 N04 C13 180.000 5.0 2 +6IC const_10 C01 C05 N03 C06 0.000 0.0 1 +6IC const_11 N03 C06 C07 F01 180.000 0.0 1 +6IC sp2_sp2_3 N03 C06 C08 C16 0.000 5.0 2 +6IC const_12 C08 C06 N03 C05 180.000 0.0 1 +6IC const_13 C06 C08 C16 C17 180.000 0.0 1 +6IC sp3_sp3_1 O01 C09 C25 N06 180.000 10.0 3 +6IC sp2_sp3_1 C25 C09 O01 C03 180.000 20.0 3 +6IC sp3_sp3_2 N04 C10 C11 N05 60.000 10.0 3 +6IC sp2_sp3_2 C13 N04 C10 C11 0.000 20.0 6 +6IC const_14 C18 C19 C21 C22 180.000 0.0 1 +6IC sp3_sp3_3 C10 C11 C15 C14 180.000 10.0 3 +6IC sp3_sp3_4 C10 C11 N05 C12 -60.000 10.0 3 +6IC sp3_sp3_5 C13 C12 N05 C11 60.000 10.0 3 +6IC sp3_sp3_6 C09 C25 C26 C27 60.000 10.0 3 +6IC sp3_sp3_7 C09 C25 C31 C30 60.000 10.0 3 +6IC sp3_sp3_8 C09 C25 N06 C29 -60.000 10.0 3 +6IC sp3_sp3_9 C25 C26 C27 F02 60.000 10.0 3 +6IC sp3_sp3_10 F02 C27 C28 N06 -60.000 10.0 3 +6IC sp3_sp3_11 C27 C28 N06 C29 60.000 10.0 3 +6IC sp3_sp3_12 N06 C29 C30 C31 60.000 10.0 3 +6IC sp3_sp3_13 C30 C29 N06 C28 60.000 10.0 3 +6IC sp3_sp3_14 C29 C30 C31 C25 -60.000 10.0 3 +6IC const_15 F23 C23 C24 C32 0.000 0.0 1 +6IC const_16 C16 C08 C20 C19 0.000 0.0 1 +6IC const_17 C08 C20 C24 C32 0.000 0.0 1 +6IC const_18 C18 C19 C20 C08 0.000 0.0 1 +6IC const_19 C17 C18 C19 C20 0.000 0.0 1 +6IC const_20 C08 C16 C17 O02 180.000 0.0 1 +6IC sp2_sp2_4 C16 C17 O02 H33 180.000 5.0 2 +6IC const_21 O02 C17 C18 C19 180.000 0.0 1 +6IC sp3_sp3_15 C13 C12 C14 C15 -60.000 10.0 3 +6IC sp3_sp3_16 C12 C14 C15 C11 180.000 10.0 3 +6IC sp3_sp3_17 N05 C12 C13 N04 180.000 10.0 3 +6IC sp2_sp3_3 C04 N04 C13 C12 180.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -418,7 +497,7 @@ _chem_comp_chir.volume_sign 6IC chir_2 C12 N05 C13 C14 negative 6IC chir_3 C25 N06 C09 C26 positive 6IC chir_4 C27 F02 C28 C26 negative -6IC chir_5 N06 C25 C28 C29 negative +6IC chir_5 N06 C25 C28 C29 both 6IC chir_6 N05 C12 C11 H30 both loop_ @@ -426,10 +505,7 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -6IC plan-1 C06 0.020 6IC plan-1 C08 0.020 -6IC plan-1 C16 0.020 -6IC plan-1 C17 0.020 6IC plan-1 C18 0.020 6IC plan-1 C19 0.020 6IC plan-1 C20 0.020 @@ -439,30 +515,96 @@ _chem_comp_plane_atom.dist_esd 6IC plan-1 C24 0.020 6IC plan-1 C32 0.020 6IC plan-1 F23 0.020 -6IC plan-1 H1 0.020 -6IC plan-1 H17 0.020 -6IC plan-1 H2 0.020 -6IC plan-1 H7 0.020 -6IC plan-1 O02 0.020 +6IC plan-1 H1 0.020 +6IC plan-1 H2 0.020 6IC plan-2 C01 0.020 6IC plan-2 C02 0.020 6IC plan-2 C03 0.020 6IC plan-2 C04 0.020 6IC plan-2 C05 0.020 -6IC plan-2 C06 0.020 6IC plan-2 C07 0.020 -6IC plan-2 C08 0.020 -6IC plan-2 F01 0.020 -6IC plan-2 H8 0.020 6IC plan-2 N01 0.020 6IC plan-2 N02 0.020 -6IC plan-2 N03 0.020 6IC plan-2 N04 0.020 6IC plan-2 O01 0.020 +6IC plan-3 C01 0.020 +6IC plan-3 C02 0.020 6IC plan-3 C04 0.020 -6IC plan-3 C10 0.020 -6IC plan-3 C13 0.020 -6IC plan-3 N04 0.020 +6IC plan-3 C05 0.020 +6IC plan-3 C06 0.020 +6IC plan-3 C07 0.020 +6IC plan-3 C08 0.020 +6IC plan-3 F01 0.020 +6IC plan-3 H8 0.020 +6IC plan-3 N01 0.020 +6IC plan-3 N03 0.020 +6IC plan-4 C06 0.020 +6IC plan-4 C08 0.020 +6IC plan-4 C16 0.020 +6IC plan-4 C17 0.020 +6IC plan-4 C18 0.020 +6IC plan-4 C19 0.020 +6IC plan-4 C20 0.020 +6IC plan-4 C21 0.020 +6IC plan-4 C24 0.020 +6IC plan-4 H17 0.020 +6IC plan-4 H7 0.020 +6IC plan-4 O02 0.020 +6IC plan-5 C04 0.020 +6IC plan-5 C10 0.020 +6IC plan-5 C13 0.020 +6IC plan-5 N04 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6IC ring-1 C22 YES +6IC ring-1 C21 YES +6IC ring-1 C23 YES +6IC ring-1 C20 YES +6IC ring-1 C24 YES +6IC ring-1 C19 YES +6IC ring-2 C01 YES +6IC ring-2 C02 YES +6IC ring-2 C03 YES +6IC ring-2 C04 YES +6IC ring-2 N01 YES +6IC ring-2 N02 YES +6IC ring-3 C01 YES +6IC ring-3 C02 YES +6IC ring-3 C05 YES +6IC ring-3 C06 YES +6IC ring-3 C07 YES +6IC ring-3 N03 YES +6IC ring-4 C20 YES +6IC ring-4 C19 YES +6IC ring-4 C17 YES +6IC ring-4 C18 YES +6IC ring-4 C08 YES +6IC ring-4 C16 YES +6IC ring-5 C13 NO +6IC ring-5 C10 NO +6IC ring-5 C11 NO +6IC ring-5 C12 NO +6IC ring-5 N04 NO +6IC ring-5 N05 NO +6IC ring-6 C14 NO +6IC ring-6 C11 NO +6IC ring-6 C12 NO +6IC ring-6 C15 NO +6IC ring-6 N05 NO +6IC ring-7 C25 NO +6IC ring-7 C26 NO +6IC ring-7 C27 NO +6IC ring-7 C28 NO +6IC ring-7 N06 NO +6IC ring-8 C25 NO +6IC ring-8 C29 NO +6IC ring-8 C30 NO +6IC ring-8 C31 NO +6IC ring-8 N06 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -470,20 +612,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -6IC SMILES ACDLabs 12.01 FC1CC2(CCCN2C1)COc1nc2c(F)c(ncc2c(n1)N1CC2CCC(N2)C1)c1cc(O)cc2ccc(F)c(C#C)c21 -6IC InChI InChI 1.03 InChI=1S/C33H31F3N6O2/c1-2-23-26(35)7-4-18-10-22(43)11-24(27(18)23)29-28(36)30-25(13-37-29)31(41-15-20-5-6-21(16-41)38-20)40-32(39-30)44-17-33-8-3-9-42(33)14-19(34)12-33/h1,4,7,10-11,13,19-21,38,43H,3,5-6,8-9,12,14-17H2/t19-,20-,21+,33+/m1/s1 -6IC InChIKey InChI 1.03 SCLLZBIBSFTLIN-INOGPEIASA-N -6IC SMILES_CANONICAL CACTVS 3.385 Oc1cc2ccc(F)c(C#C)c2c(c1)c3ncc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)N7C[C@H]8CC[C@@H](C7)N8 -6IC SMILES CACTVS 3.385 Oc1cc2ccc(F)c(C#C)c2c(c1)c3ncc4c(nc(OC[C]56CCCN5C[CH](F)C6)nc4c3F)N7C[CH]8CC[CH](C7)N8 -6IC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C#Cc1c(ccc2c1c(cc(c2)O)c3c(c4c(cn3)c(nc(n4)OC[C@@]56CCCN5C[C@@H](C6)F)N7C[C@H]8CC[C@@H](C7)N8)F)F -6IC SMILES "OpenEye OEToolkits" 2.0.7 C#Cc1c(ccc2c1c(cc(c2)O)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CC(C6)F)N7CC8CCC(C7)N8)F)F +6IC SMILES ACDLabs 12.01 "FC1CC2(CCCN2C1)COc1nc2c(F)c(ncc2c(n1)N1CC2CCC(N2)C1)c1cc(O)cc2ccc(F)c(C#C)c21" +6IC InChI InChI 1.03 "InChI=1S/C33H31F3N6O2/c1-2-23-26(35)7-4-18-10-22(43)11-24(27(18)23)29-28(36)30-25(13-37-29)31(41-15-20-5-6-21(16-41)38-20)40-32(39-30)44-17-33-8-3-9-42(33)14-19(34)12-33/h1,4,7,10-11,13,19-21,38,43H,3,5-6,8-9,12,14-17H2/t19-,20-,21+,33+/m1/s1" +6IC InChIKey InChI 1.03 SCLLZBIBSFTLIN-INOGPEIASA-N +6IC SMILES_CANONICAL CACTVS 3.385 "Oc1cc2ccc(F)c(C#C)c2c(c1)c3ncc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)N7C[C@H]8CC[C@@H](C7)N8" +6IC SMILES CACTVS 3.385 "Oc1cc2ccc(F)c(C#C)c2c(c1)c3ncc4c(nc(OC[C]56CCCN5C[CH](F)C6)nc4c3F)N7C[CH]8CC[CH](C7)N8" +6IC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C#Cc1c(ccc2c1c(cc(c2)O)c3c(c4c(cn3)c(nc(n4)OC[C@@]56CCCN5C[C@@H](C6)F)N7C[C@H]8CC[C@@H](C7)N8)F)F" +6IC SMILES "OpenEye OEToolkits" 2.0.7 "C#Cc1c(ccc2c1c(cc(c2)O)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CC(C6)F)N7CC8CCC(C7)N8)F)F" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6IC acedrg 243 "dictionary generator" -6IC acedrg_database 11 "data source" -6IC rdkit 2017.03.2 "Chemoinformatics tool" -6IC refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6IC acedrg 326 "dictionary generator" +6IC acedrg_database 12 "data source" +6IC rdkit 2023.03.3 "Chemoinformatics tool" +6IC servalcat 0.4.120 'optimization tool' diff --git a/6/6K2.cif b/6/6K2.cif index 9d9d2d934..0fbab46bb 100644 --- a/6/6K2.cif +++ b/6/6K2.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,136 +7,195 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6K2 6K2 2-(4-cyanophenyl)-N-{5-[7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}acetamide NON-POLYMER 52 32 . -# +6K2 6K2 "2-(4-cyanophenyl)-N-{5-[7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}acetamide" NON-POLYMER 52 32 . + data_comp_6K2 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6K2 C5 C CR15 0 -19.209 -45.355 -2.346 -6K2 C6 C CR5 0 -18.342 -44.733 -3.223 -6K2 C7 C C 0 -18.472 -43.403 -3.799 -6K2 C10 C CR16 0 -20.901 -43.469 -4.484 -6K2 C13 C CR6 0 -21.265 -40.851 -3.762 -6K2 C15 C C 0 -21.093 -38.856 -2.301 -6K2 C17 C CH2 0 -20.955 -37.354 -2.430 -6K2 C20 C CR16 0 -18.696 -36.724 -5.415 -6K2 C21 C CR6 0 -17.553 -36.220 -4.808 -6K2 C22 C CSP 0 -16.417 -35.841 -5.609 -6K2 C24 C CR16 0 -17.509 -36.081 -3.427 -6K2 C26 C CR16 0 -20.002 -41.434 -3.602 -6K2 C28 C CR16 0 -16.080 -45.705 -4.206 -6K2 C1 C CH3 0 -19.645 -46.910 0.255 -6K2 C2 C CH1 0 -19.447 -47.532 -1.111 -6K2 C3 C CH3 0 -20.740 -48.021 -1.727 -6K2 N4 N NR5 0 -18.759 -46.592 -2.022 -6K2 O8 O O 0 -17.466 -42.784 -4.163 -6K2 C9 C CR6 0 -19.812 -42.770 -3.961 -6K2 N11 N NRD6 0 -22.115 -42.924 -4.643 -6K2 C12 C CR16 0 -22.285 -41.641 -4.290 -6K2 N14 N NH1 0 -21.510 -39.503 -3.414 -6K2 O16 O O 0 -20.846 -39.429 -1.248 -6K2 C18 C CR6 0 -19.758 -36.957 -3.262 -6K2 C19 C CR16 0 -19.777 -37.083 -4.648 -6K2 N23 N NSP 0 -15.522 -35.516 -6.253 -6K2 C25 C CR16 0 -18.608 -36.449 -2.666 -6K2 C27 C CR56 0 -17.272 -45.671 -3.449 -6K2 N29 N NRD6 0 -15.310 -46.792 -4.165 -6K2 C30 C CR16 0 -15.703 -47.826 -3.394 -6K2 N31 N NRD6 0 -16.803 -47.912 -2.638 -6K2 C32 C CR56 0 -17.574 -46.818 -2.682 -6K2 H1 H H 0 -20.005 -44.971 -2.022 -6K2 H2 H H 0 -20.783 -44.364 -4.728 -6K2 H3 H H 0 -20.871 -36.964 -1.538 -6K2 H4 H H 0 -21.765 -36.992 -2.840 -6K2 H5 H H 0 -18.734 -36.821 -6.350 -6K2 H6 H H 0 -16.739 -35.741 -3.006 -6K2 H7 H H 0 -19.288 -40.936 -3.252 -6K2 H8 H H 0 -15.830 -44.969 -4.735 -6K2 H9 H H 0 -18.819 -46.479 0.537 -6K2 H10 H H 0 -19.886 -47.602 0.895 -6K2 H11 H H 0 -20.356 -46.248 0.209 -6K2 H12 H H 0 -18.861 -48.326 -0.989 -6K2 H13 H H 0 -20.590 -48.241 -2.663 -6K2 H14 H H 0 -21.415 -47.324 -1.661 -6K2 H15 H H 0 -21.046 -48.814 -1.253 -6K2 H16 H H 0 -23.147 -41.251 -4.404 -6K2 H17 H H 0 -21.991 -39.052 -3.990 -6K2 H18 H H 0 -20.549 -37.425 -5.068 -6K2 H19 H H 0 -18.576 -36.354 -1.729 -6K2 H20 H H 0 -15.135 -48.584 -3.386 +6K2 C5 C1 C CR15 0 -19.304 -45.582 -2.005 +6K2 C6 C2 C CR5 0 -18.316 -44.820 -2.594 +6K2 C7 C3 C C 0 -18.420 -43.441 -3.077 +6K2 C10 C4 C CR16 0 -20.767 -43.466 -4.059 +6K2 C13 C5 C CR6 0 -21.057 -40.785 -3.614 +6K2 C15 C6 C C 0 -20.684 -38.504 -2.579 +6K2 C17 C7 C CH2 0 -20.865 -37.037 -2.940 +6K2 C20 C8 C CR16 0 -18.940 -35.995 -6.036 +6K2 C21 C9 C CR6 0 -17.708 -35.653 -5.501 +6K2 C22 C10 C CSP 0 -16.650 -35.191 -6.361 +6K2 C24 C11 C CR16 0 -17.498 -35.758 -4.136 +6K2 C26 C12 C CR16 0 -19.870 -41.419 -3.248 +6K2 C28 C13 C CR16 0 -15.783 -45.484 -2.926 +6K2 C1 C14 C CH3 0 -20.268 -47.447 0.281 +6K2 C2 C15 C CH1 0 -19.590 -47.914 -0.999 +6K2 C3 C16 C CH3 0 -20.546 -48.542 -2.000 +6K2 N4 N1 N NH0 0 -18.815 -46.817 -1.634 +6K2 O8 O1 O O 0 -17.390 -42.761 -3.156 +6K2 C9 C17 C CR6 0 -19.728 -42.794 -3.426 +6K2 N11 N2 N N20 0 -21.918 -42.882 -4.406 +6K2 C12 C18 C CR16 0 -22.051 -41.574 -4.184 +6K2 N14 N3 N NH1 0 -21.294 -39.397 -3.403 +6K2 O16 O2 O O 0 -20.071 -38.826 -1.571 +6K2 C18 C19 C CR6 0 -19.758 -36.542 -3.842 +6K2 C19 C20 C CR16 0 -19.942 -36.436 -5.209 +6K2 N23 N4 N NSP 0 -15.809 -34.825 -7.042 +6K2 C25 C21 C CR16 0 -18.522 -36.204 -3.322 +6K2 C27 C22 C CR56 0 -17.119 -45.625 -2.531 +6K2 N29 N5 N N20 0 -14.919 -46.474 -2.729 +6K2 C30 C23 C CR16 0 -15.389 -47.605 -2.149 +6K2 N31 N6 N N20 0 -16.631 -47.866 -1.745 +6K2 C32 C24 C CR56 0 -17.478 -46.854 -1.950 +6K2 H1 H1 H H 0 -20.200 -45.310 -1.897 +6K2 H2 H2 H H 0 -20.680 -44.384 -4.209 +6K2 H3 H3 H H 0 -21.732 -36.911 -3.381 +6K2 H4 H4 H H 0 -20.871 -36.507 -2.115 +6K2 H5 H5 H H 0 -19.092 -35.927 -6.964 +6K2 H6 H6 H H 0 -16.664 -35.528 -3.761 +6K2 H7 H7 H H 0 -19.178 -40.929 -2.848 +6K2 H8 H8 H H 0 -15.493 -44.682 -3.328 +6K2 H9 H9 H H 0 -19.609 -47.035 0.863 +6K2 H10 H10 H H 0 -20.668 -48.208 0.736 +6K2 H11 H11 H H 0 -20.960 -46.797 0.068 +6K2 H12 H12 H H 0 -18.943 -48.623 -0.736 +6K2 H13 H13 H H 0 -21.223 -47.894 -2.259 +6K2 H14 H14 H H 0 -20.976 -49.318 -1.601 +6K2 H15 H15 H H 0 -20.050 -48.820 -2.788 +6K2 H16 H16 H H 0 -22.867 -41.159 -4.438 +6K2 H17 H17 H H 0 -21.956 -39.086 -3.898 +6K2 H18 H18 H H 0 -20.779 -36.667 -5.579 +6K2 H19 H19 H H 0 -18.378 -36.274 -2.392 +6K2 H20 H20 H H 0 -14.759 -48.299 -2.017 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6K2 C5 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){1|C<3>,1|N<2>} +6K2 C6 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O){1|C<4>,1|H<1>,2|N<2>} +6K2 C7 C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O) +6K2 C10 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +6K2 C13 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(NCH){2|C<3>} +6K2 C15 C(CC[6a]HH)(NC[6a]H)(O) +6K2 C17 C(C[6a]C[6a]2)(CNO)(H)2 +6K2 C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +6K2 C21 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +6K2 C22 C(C[6a]C[6a]2)(N) +6K2 C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +6K2 C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|N<2>,2|H<1>} +6K2 C28 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +6K2 C1 C(CN[5a]CH)(H)3 +6K2 C2 C(N[5a]C[5a,6a]C[5a])(CH3)2(H) +6K2 C3 C(CN[5a]CH)(H)3 +6K2 N4 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(CCCH){3|C<3>} +6K2 O8 O(CC[5a]C[6a]) +6K2 C9 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CC[5a]O){1|C<3>,1|N<3>} +6K2 N11 N[6a](C[6a]C[6a]H)2{1|N<3>,2|C<3>} +6K2 C12 C[6a](C[6a]C[6a]N)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +6K2 N14 N(C[6a]C[6a]2)(CCO)(H) +6K2 O16 O(CCN) +6K2 C18 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +6K2 C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +6K2 N23 N(CC[6a]) +6K2 C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +6K2 C27 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]H){1|C<3>,1|C<4>,1|H<1>} +6K2 N29 N[6a](C[6a]C[5a,6a]H)(C[6a]N[6a]H){2|C<3>} +6K2 C30 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +6K2 N31 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,3|C<3>} +6K2 C32 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<3>,1|N<2>,3|H<1>} +6K2 H1 H(C[5a]C[5a]N[5a]) +6K2 H2 H(C[6a]C[6a]N[6a]) +6K2 H3 H(CC[6a]CH) +6K2 H4 H(CC[6a]CH) +6K2 H5 H(C[6a]C[6a]2) +6K2 H6 H(C[6a]C[6a]2) +6K2 H7 H(C[6a]C[6a]2) +6K2 H8 H(C[6a]C[5a,6a]N[6a]) +6K2 H9 H(CCHH) +6K2 H10 H(CCHH) +6K2 H11 H(CCHH) +6K2 H12 H(CN[5a]CC) +6K2 H13 H(CCHH) +6K2 H14 H(CCHH) +6K2 H15 H(CCHH) +6K2 H16 H(C[6a]C[6a]N[6a]) +6K2 H17 H(NC[6a]C) +6K2 H18 H(C[6a]C[6a]2) +6K2 H19 H(C[6a]C[6a]2) +6K2 H20 H(C[6a]N[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6K2 C28 N29 SINGLE y 1.329 0.0100 1.329 0.0100 -6K2 N29 C30 DOUBLE y 1.341 0.0100 1.341 0.0100 -6K2 C28 C27 DOUBLE y 1.414 0.0200 1.414 0.0200 -6K2 C7 O8 DOUBLE n 1.234 0.0194 1.234 0.0194 -6K2 C20 C19 DOUBLE y 1.369 0.0100 1.369 0.0100 -6K2 C18 C19 SINGLE y 1.387 0.0100 1.387 0.0100 -6K2 C30 N31 SINGLE y 1.330 0.0100 1.330 0.0100 -6K2 C20 C21 SINGLE y 1.386 0.0100 1.386 0.0100 -6K2 C7 C9 SINGLE n 1.489 0.0100 1.489 0.0100 -6K2 C6 C7 SINGLE n 1.453 0.0101 1.453 0.0101 -6K2 C6 C27 SINGLE y 1.444 0.0100 1.444 0.0100 -6K2 C27 C32 SINGLE y 1.416 0.0100 1.416 0.0100 -6K2 C26 C9 SINGLE y 1.393 0.0100 1.393 0.0100 -6K2 C13 C26 DOUBLE y 1.394 0.0127 1.394 0.0127 -6K2 C10 C9 DOUBLE y 1.390 0.0100 1.390 0.0100 -6K2 C17 C18 SINGLE n 1.510 0.0100 1.510 0.0100 -6K2 C15 C17 SINGLE n 1.513 0.0100 1.513 0.0100 -6K2 C13 N14 SINGLE n 1.411 0.0131 1.411 0.0131 -6K2 C15 N14 SINGLE n 1.351 0.0105 1.351 0.0105 -6K2 C5 C6 DOUBLE y 1.379 0.0100 1.379 0.0100 -6K2 C18 C25 DOUBLE y 1.387 0.0100 1.387 0.0100 -6K2 C13 C12 SINGLE y 1.391 0.0100 1.391 0.0100 -6K2 C15 O16 DOUBLE n 1.223 0.0100 1.223 0.0100 -6K2 C21 C22 SINGLE n 1.441 0.0112 1.441 0.0112 -6K2 C21 C24 DOUBLE y 1.386 0.0100 1.386 0.0100 -6K2 N31 C32 DOUBLE y 1.334 0.0100 1.334 0.0100 -6K2 C10 N11 SINGLE y 1.336 0.0100 1.336 0.0100 -6K2 C22 N23 TRIPLE n 1.149 0.0200 1.149 0.0200 -6K2 N4 C32 SINGLE y 1.372 0.0100 1.372 0.0100 -6K2 N11 C12 DOUBLE y 1.337 0.0105 1.337 0.0105 -6K2 C24 C25 SINGLE y 1.383 0.0100 1.383 0.0100 -6K2 C5 N4 SINGLE y 1.349 0.0121 1.349 0.0121 -6K2 C2 N4 SINGLE n 1.478 0.0100 1.478 0.0100 -6K2 C2 C3 SINGLE n 1.513 0.0163 1.513 0.0163 -6K2 C1 C2 SINGLE n 1.513 0.0163 1.513 0.0163 -6K2 C5 H1 SINGLE n 1.082 0.0130 0.942 0.0200 -6K2 C10 H2 SINGLE n 1.082 0.0130 0.935 0.0100 -6K2 C17 H3 SINGLE n 1.089 0.0100 0.977 0.0143 -6K2 C17 H4 SINGLE n 1.089 0.0100 0.977 0.0143 -6K2 C20 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -6K2 C24 H6 SINGLE n 1.082 0.0130 0.941 0.0168 -6K2 C26 H7 SINGLE n 1.082 0.0130 0.939 0.0130 -6K2 C28 H8 SINGLE n 1.082 0.0130 0.941 0.0200 -6K2 C1 H9 SINGLE n 1.089 0.0100 0.973 0.0146 -6K2 C1 H10 SINGLE n 1.089 0.0100 0.973 0.0146 -6K2 C1 H11 SINGLE n 1.089 0.0100 0.973 0.0146 -6K2 C2 H12 SINGLE n 1.089 0.0100 0.994 0.0100 -6K2 C3 H13 SINGLE n 1.089 0.0100 0.973 0.0146 -6K2 C3 H14 SINGLE n 1.089 0.0100 0.973 0.0146 -6K2 C3 H15 SINGLE n 1.089 0.0100 0.973 0.0146 -6K2 C12 H16 SINGLE n 1.082 0.0130 0.953 0.0200 -6K2 N14 H17 SINGLE n 1.016 0.0100 0.874 0.0200 -6K2 C19 H18 SINGLE n 1.082 0.0130 0.943 0.0173 -6K2 C25 H19 SINGLE n 1.082 0.0130 0.943 0.0173 -6K2 C30 H20 SINGLE n 1.082 0.0130 0.947 0.0200 +6K2 C28 N29 SINGLE y 1.334 0.0168 1.334 0.0168 +6K2 N29 C30 DOUBLE y 1.355 0.0100 1.355 0.0100 +6K2 C28 C27 DOUBLE y 1.403 0.0152 1.403 0.0152 +6K2 C7 O8 DOUBLE n 1.232 0.0161 1.232 0.0161 +6K2 C20 C19 DOUBLE y 1.372 0.0100 1.372 0.0100 +6K2 C18 C19 SINGLE y 1.381 0.0111 1.381 0.0111 +6K2 C30 N31 SINGLE y 1.330 0.0100 1.330 0.0100 +6K2 C20 C21 SINGLE y 1.386 0.0113 1.386 0.0113 +6K2 C7 C9 SINGLE n 1.492 0.0100 1.492 0.0100 +6K2 C6 C7 SINGLE n 1.455 0.0122 1.455 0.0122 +6K2 C6 C27 SINGLE y 1.444 0.0100 1.444 0.0100 +6K2 C27 C32 SINGLE y 1.406 0.0100 1.406 0.0100 +6K2 C26 C9 SINGLE y 1.391 0.0100 1.391 0.0100 +6K2 C13 C26 DOUBLE y 1.392 0.0100 1.392 0.0100 +6K2 C10 C9 DOUBLE y 1.387 0.0100 1.387 0.0100 +6K2 C17 C18 SINGLE n 1.510 0.0100 1.510 0.0100 +6K2 C15 C17 SINGLE n 1.518 0.0100 1.518 0.0100 +6K2 C13 N14 SINGLE n 1.415 0.0104 1.415 0.0104 +6K2 C15 N14 SINGLE n 1.351 0.0100 1.351 0.0100 +6K2 C5 C6 DOUBLE y 1.379 0.0100 1.379 0.0100 +6K2 C18 C25 DOUBLE y 1.381 0.0111 1.381 0.0111 +6K2 C13 C12 SINGLE y 1.390 0.0100 1.390 0.0100 +6K2 C15 O16 DOUBLE n 1.223 0.0100 1.223 0.0100 +6K2 C21 C22 SINGLE n 1.440 0.0107 1.440 0.0107 +6K2 C21 C24 DOUBLE y 1.386 0.0113 1.386 0.0113 +6K2 N31 C32 DOUBLE y 1.333 0.0100 1.333 0.0100 +6K2 C10 N11 SINGLE y 1.336 0.0100 1.336 0.0100 +6K2 C22 N23 TRIPLE n 1.143 0.0104 1.143 0.0104 +6K2 N4 C32 SINGLE y 1.372 0.0100 1.372 0.0100 +6K2 N11 C12 DOUBLE y 1.335 0.0118 1.335 0.0118 +6K2 C24 C25 SINGLE y 1.382 0.0100 1.382 0.0100 +6K2 C5 N4 SINGLE y 1.362 0.0193 1.362 0.0193 +6K2 C2 N4 SINGLE n 1.478 0.0100 1.478 0.0100 +6K2 C2 C3 SINGLE n 1.516 0.0100 1.516 0.0100 +6K2 C1 C2 SINGLE n 1.516 0.0100 1.516 0.0100 +6K2 C5 H1 SINGLE n 1.085 0.0150 0.943 0.0117 +6K2 C10 H2 SINGLE n 1.085 0.0150 0.935 0.0108 +6K2 C17 H3 SINGLE n 1.092 0.0100 0.980 0.0163 +6K2 C17 H4 SINGLE n 1.092 0.0100 0.980 0.0163 +6K2 C20 H5 SINGLE n 1.085 0.0150 0.943 0.0163 +6K2 C24 H6 SINGLE n 1.085 0.0150 0.943 0.0163 +6K2 C26 H7 SINGLE n 1.085 0.0150 0.940 0.0194 +6K2 C28 H8 SINGLE n 1.085 0.0150 0.943 0.0158 +6K2 C1 H9 SINGLE n 1.092 0.0100 0.972 0.0148 +6K2 C1 H10 SINGLE n 1.092 0.0100 0.972 0.0148 +6K2 C1 H11 SINGLE n 1.092 0.0100 0.972 0.0148 +6K2 C2 H12 SINGLE n 1.092 0.0100 0.996 0.0100 +6K2 C3 H13 SINGLE n 1.092 0.0100 0.972 0.0148 +6K2 C3 H14 SINGLE n 1.092 0.0100 0.972 0.0148 +6K2 C3 H15 SINGLE n 1.092 0.0100 0.972 0.0148 +6K2 C12 H16 SINGLE n 1.085 0.0150 0.950 0.0200 +6K2 N14 H17 SINGLE n 1.013 0.0120 0.879 0.0200 +6K2 C19 H18 SINGLE n 1.085 0.0150 0.944 0.0143 +6K2 C25 H19 SINGLE n 1.085 0.0150 0.944 0.0143 +6K2 C30 H20 SINGLE n 1.085 0.0150 0.947 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -145,97 +203,98 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6K2 C6 C5 N4 110.034 1.50 -6K2 C6 C5 H1 124.871 1.50 -6K2 N4 C5 H1 125.095 1.50 -6K2 C7 C6 C27 126.633 3.00 -6K2 C7 C6 C5 126.592 1.50 -6K2 C27 C6 C5 106.776 1.50 -6K2 O8 C7 C9 119.522 1.50 -6K2 O8 C7 C6 120.486 1.50 -6K2 C9 C7 C6 119.992 1.50 -6K2 C9 C10 N11 122.866 1.50 -6K2 C9 C10 H2 118.714 1.50 -6K2 N11 C10 H2 118.420 1.50 -6K2 C26 C13 N14 120.003 3.00 -6K2 C26 C13 C12 118.605 1.50 -6K2 N14 C13 C12 121.392 2.66 -6K2 C17 C15 N14 115.357 1.82 -6K2 C17 C15 O16 121.632 1.50 -6K2 N14 C15 O16 123.023 1.50 -6K2 C18 C17 C15 112.097 1.50 -6K2 C18 C17 H3 109.288 1.50 -6K2 C18 C17 H4 109.288 1.50 -6K2 C15 C17 H3 109.174 1.50 -6K2 C15 C17 H4 109.174 1.50 -6K2 H3 C17 H4 108.049 1.50 -6K2 C19 C20 C21 119.818 1.50 -6K2 C19 C20 H5 119.828 1.50 -6K2 C21 C20 H5 120.354 1.50 -6K2 C20 C21 C22 119.956 1.50 -6K2 C20 C21 C24 120.088 1.50 -6K2 C22 C21 C24 119.956 1.50 -6K2 C21 C22 N23 177.968 1.50 -6K2 C21 C24 C25 119.818 1.50 -6K2 C21 C24 H6 120.354 1.50 -6K2 C25 C24 H6 119.828 1.50 -6K2 C9 C26 C13 119.452 1.50 -6K2 C9 C26 H7 120.057 1.50 -6K2 C13 C26 H7 120.491 1.50 -6K2 N29 C28 C27 120.405 1.78 -6K2 N29 C28 H8 119.634 1.50 -6K2 C27 C28 H8 119.961 1.50 -6K2 C2 C1 H9 109.466 1.50 -6K2 C2 C1 H10 109.466 1.50 -6K2 C2 C1 H11 109.466 1.50 -6K2 H9 C1 H10 109.476 1.50 -6K2 H9 C1 H11 109.476 1.50 -6K2 H10 C1 H11 109.476 1.50 -6K2 N4 C2 C3 110.653 1.50 -6K2 N4 C2 C1 110.653 1.50 -6K2 N4 C2 H12 107.337 1.65 -6K2 C3 C2 C1 112.990 2.22 -6K2 C3 C2 H12 107.337 1.70 -6K2 C1 C2 H12 107.337 1.70 -6K2 C2 C3 H13 109.466 1.50 -6K2 C2 C3 H14 109.466 1.50 -6K2 C2 C3 H15 109.466 1.50 -6K2 H13 C3 H14 109.476 1.50 -6K2 H13 C3 H15 109.476 1.50 -6K2 H14 C3 H15 109.476 1.50 -6K2 C32 N4 C5 108.114 1.50 -6K2 C32 N4 C2 125.967 1.50 -6K2 C5 N4 C2 125.919 2.29 -6K2 C7 C9 C26 120.718 2.30 -6K2 C7 C9 C10 121.073 2.71 -6K2 C26 C9 C10 118.209 1.50 -6K2 C10 N11 C12 117.496 1.50 -6K2 C13 C12 N11 123.372 1.50 -6K2 C13 C12 H16 118.348 1.50 -6K2 N11 C12 H16 118.280 1.50 -6K2 C13 N14 C15 125.639 2.46 -6K2 C13 N14 H17 115.849 1.71 -6K2 C15 N14 H17 118.512 3.00 -6K2 C19 C18 C17 121.016 1.50 -6K2 C19 C18 C25 117.969 1.50 -6K2 C17 C18 C25 121.016 1.50 -6K2 C20 C19 C18 121.153 1.50 -6K2 C20 C19 H18 119.498 1.50 -6K2 C18 C19 H18 119.348 1.50 -6K2 C18 C25 C24 121.153 1.50 -6K2 C18 C25 H19 119.348 1.50 -6K2 C24 C25 H19 119.498 1.50 -6K2 C28 C27 C6 134.359 1.50 -6K2 C28 C27 C32 119.056 3.00 -6K2 C6 C27 C32 106.585 1.50 -6K2 C28 N29 C30 117.402 1.54 -6K2 N29 C30 N31 126.459 1.50 -6K2 N29 C30 H20 116.995 1.50 -6K2 N31 C30 H20 116.546 1.50 -6K2 C30 N31 C32 112.009 1.50 -6K2 C27 C32 N31 124.669 1.50 -6K2 C27 C32 N4 108.491 1.50 -6K2 N31 C32 N4 126.840 1.50 +6K2 C6 C5 N4 109.989 1.50 +6K2 C6 C5 H1 125.400 3.00 +6K2 N4 C5 H1 124.610 1.50 +6K2 C7 C6 C27 126.398 3.00 +6K2 C7 C6 C5 126.941 1.50 +6K2 C27 C6 C5 106.661 1.50 +6K2 O8 C7 C9 119.706 1.76 +6K2 O8 C7 C6 120.353 1.50 +6K2 C9 C7 C6 119.941 2.17 +6K2 C9 C10 N11 122.879 1.50 +6K2 C9 C10 H2 118.729 1.50 +6K2 N11 C10 H2 118.393 1.50 +6K2 C26 C13 N14 120.182 3.00 +6K2 C26 C13 C12 118.621 1.69 +6K2 N14 C13 C12 121.197 3.00 +6K2 C17 C15 N14 114.600 1.50 +6K2 C17 C15 O16 122.018 1.50 +6K2 N14 C15 O16 123.381 1.50 +6K2 C18 C17 C15 112.562 1.50 +6K2 C18 C17 H3 109.234 1.50 +6K2 C18 C17 H4 109.234 1.50 +6K2 C15 C17 H3 109.047 1.50 +6K2 C15 C17 H4 109.047 1.50 +6K2 H3 C17 H4 107.963 1.50 +6K2 C19 C20 C21 119.760 1.50 +6K2 C19 C20 H5 119.882 1.50 +6K2 C21 C20 H5 120.359 1.50 +6K2 C20 C21 C22 119.958 1.50 +6K2 C20 C21 C24 120.083 1.50 +6K2 C22 C21 C24 119.958 1.50 +6K2 C21 C22 N23 180.000 3.00 +6K2 C21 C24 C25 119.760 1.50 +6K2 C21 C24 H6 120.359 1.50 +6K2 C25 C24 H6 119.882 1.50 +6K2 C9 C26 C13 119.436 1.50 +6K2 C9 C26 H7 120.069 1.50 +6K2 C13 C26 H7 120.495 1.50 +6K2 N29 C28 C27 120.732 1.50 +6K2 N29 C28 H8 119.552 1.50 +6K2 C27 C28 H8 119.716 1.50 +6K2 C2 C1 H9 109.467 1.50 +6K2 C2 C1 H10 109.467 1.50 +6K2 C2 C1 H11 109.467 1.50 +6K2 H9 C1 H10 109.419 1.50 +6K2 H9 C1 H11 109.419 1.50 +6K2 H10 C1 H11 109.419 1.50 +6K2 N4 C2 C3 110.637 1.50 +6K2 N4 C2 C1 110.637 1.50 +6K2 N4 C2 H12 107.534 1.50 +6K2 C3 C2 C1 112.650 1.50 +6K2 C3 C2 H12 107.540 1.50 +6K2 C1 C2 H12 107.540 1.50 +6K2 C2 C3 H13 109.467 1.50 +6K2 C2 C3 H14 109.467 1.50 +6K2 C2 C3 H15 109.467 1.50 +6K2 H13 C3 H14 109.419 1.50 +6K2 H13 C3 H15 109.419 1.50 +6K2 H14 C3 H15 109.419 1.50 +6K2 C32 N4 C5 107.901 1.50 +6K2 C32 N4 C2 126.424 1.50 +6K2 C5 N4 C2 125.676 2.85 +6K2 C7 C9 C26 120.757 3.00 +6K2 C7 C9 C10 121.065 3.00 +6K2 C26 C9 C10 118.178 1.50 +6K2 C10 N11 C12 117.480 1.50 +6K2 C13 C12 N11 123.405 1.50 +6K2 C13 C12 H16 118.318 1.50 +6K2 N11 C12 H16 118.279 1.50 +6K2 C13 N14 C15 126.212 3.00 +6K2 C13 N14 H17 116.174 3.00 +6K2 C15 N14 H17 117.614 3.00 +6K2 C19 C18 C17 120.982 1.50 +6K2 C19 C18 C25 118.036 1.50 +6K2 C17 C18 C25 120.982 1.50 +6K2 C20 C19 C18 121.181 1.50 +6K2 C20 C19 H18 119.485 1.50 +6K2 C18 C19 H18 119.334 1.50 +6K2 C18 C25 C24 121.181 1.50 +6K2 C18 C25 H19 119.334 1.50 +6K2 C24 C25 H19 119.485 1.50 +6K2 C28 C27 C6 134.491 2.59 +6K2 C28 C27 C32 118.533 3.00 +6K2 C6 C27 C32 106.976 3.00 +6K2 C28 N29 C30 117.498 1.50 +6K2 N29 C30 N31 127.383 1.50 +6K2 N29 C30 H20 116.529 1.50 +6K2 N31 C30 H20 116.088 1.50 +6K2 C30 N31 C32 111.542 1.50 +6K2 C27 C32 N31 124.312 1.50 +6K2 C27 C32 N4 108.473 1.50 +6K2 N31 C32 N4 127.215 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -246,38 +305,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6K2 const_52 N4 C5 C6 C7 180.000 10.0 2 -6K2 const_74 C6 C5 N4 C2 180.000 10.0 2 -6K2 const_31 C21 C24 C25 C18 0.000 10.0 2 -6K2 const_sp2_sp2_6 C13 C26 C9 C7 180.000 5.0 2 -6K2 const_65 C6 C27 C28 N29 180.000 10.0 2 -6K2 const_39 C27 C28 N29 C30 0.000 10.0 2 -6K2 sp3_sp3_10 H9 C1 C2 C3 180.000 10.0 3 -6K2 sp3_sp3_4 C1 C2 C3 H13 60.000 10.0 3 -6K2 sp2_sp3_14 C32 N4 C2 C3 -90.000 10.0 6 -6K2 const_60 C27 C32 N4 C2 180.000 10.0 2 -6K2 const_17 C13 C12 N11 C10 0.000 10.0 2 -6K2 sp2_sp2_6 C27 C6 C7 O8 0.000 5.0 2 -6K2 const_58 C28 C27 C6 C7 0.000 10.0 2 -6K2 const_25 C17 C18 C19 C20 180.000 10.0 2 -6K2 const_29 C17 C18 C25 C24 180.000 10.0 2 -6K2 const_47 C28 C27 C32 N31 0.000 10.0 2 -6K2 const_41 N31 C30 N29 C28 0.000 10.0 2 -6K2 const_43 N29 C30 N31 C32 0.000 10.0 2 -6K2 sp2_sp2_3 O8 C7 C9 C26 0.000 5.0 2 -6K2 const_45 C27 C32 N31 C30 0.000 10.0 2 -6K2 const_sp2_sp2_2 N11 C10 C9 C7 180.000 5.0 2 -6K2 const_71 C9 C10 N11 C12 0.000 10.0 2 -6K2 const_11 N14 C13 C26 C9 180.000 10.0 2 -6K2 const_14 N11 C12 C13 N14 180.000 10.0 2 -6K2 sp2_sp2_9 C26 C13 N14 C15 180.000 5.0 2 -6K2 sp2_sp2_13 C17 C15 N14 C13 180.000 5.0 2 -6K2 sp2_sp3_8 N14 C15 C17 C18 120.000 10.0 6 -6K2 sp2_sp3_2 C19 C18 C17 C15 -90.000 10.0 6 -6K2 const_19 C18 C19 C20 C21 0.000 10.0 2 -6K2 const_68 C19 C20 C21 C22 180.000 10.0 2 -6K2 const_37 C22 C21 C24 C25 180.000 10.0 2 -6K2 other_tor_1 N23 C22 C21 C20 90.000 10.0 1 +6K2 const_0 N4 C5 C6 C7 180.000 0.0 1 +6K2 const_1 C6 C5 N4 C2 180.000 0.0 1 +6K2 const_2 C21 C24 C25 C18 0.000 0.0 1 +6K2 const_3 C13 C26 C9 C7 180.000 0.0 1 +6K2 const_4 C6 C27 C28 N29 180.000 0.0 1 +6K2 const_5 C27 C28 N29 C30 0.000 0.0 1 +6K2 sp3_sp3_1 H9 C1 C2 C3 180.000 10.0 3 +6K2 sp3_sp3_2 C1 C2 C3 H13 60.000 10.0 3 +6K2 sp2_sp3_1 C32 N4 C2 C3 -90.000 20.0 6 +6K2 const_6 C27 C32 N4 C2 180.000 0.0 1 +6K2 const_7 C13 C12 N11 C10 0.000 0.0 1 +6K2 sp2_sp2_1 C27 C6 C7 O8 0.000 5.0 2 +6K2 const_8 C28 C27 C6 C7 0.000 0.0 1 +6K2 const_9 C17 C18 C19 C20 180.000 0.0 1 +6K2 const_10 C17 C18 C25 C24 180.000 0.0 1 +6K2 const_11 C28 C27 C32 N31 0.000 0.0 1 +6K2 const_12 N31 C30 N29 C28 0.000 0.0 1 +6K2 const_13 N29 C30 N31 C32 0.000 0.0 1 +6K2 sp2_sp2_2 O8 C7 C9 C26 0.000 5.0 2 +6K2 const_14 C27 C32 N31 C30 0.000 0.0 1 +6K2 const_15 N11 C10 C9 C7 180.000 0.0 1 +6K2 const_16 C9 C10 N11 C12 0.000 0.0 1 +6K2 const_17 N14 C13 C26 C9 180.000 0.0 1 +6K2 const_18 N11 C12 C13 N14 180.000 0.0 1 +6K2 sp2_sp2_3 C26 C13 N14 C15 180.000 5.0 2 +6K2 sp2_sp2_4 C17 C15 N14 C13 180.000 5.0 2 +6K2 sp2_sp3_2 N14 C15 C17 C18 120.000 20.0 6 +6K2 sp2_sp3_3 C19 C18 C17 C15 -90.000 20.0 6 +6K2 const_19 C18 C19 C20 C21 0.000 0.0 1 +6K2 const_20 C19 C20 C21 C22 180.000 0.0 1 +6K2 const_21 C22 C21 C24 C25 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -286,80 +345,118 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -6K2 chir_1 C2 N4 C3 C1 both +6K2 chir_1 C2 N4 C3 C1 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -6K2 plan-1 C2 0.020 -6K2 plan-1 C27 0.020 -6K2 plan-1 C28 0.020 -6K2 plan-1 C30 0.020 -6K2 plan-1 C32 0.020 -6K2 plan-1 C5 0.020 -6K2 plan-1 C6 0.020 -6K2 plan-1 C7 0.020 -6K2 plan-1 H1 0.020 -6K2 plan-1 H20 0.020 -6K2 plan-1 H8 0.020 -6K2 plan-1 N29 0.020 -6K2 plan-1 N31 0.020 -6K2 plan-1 N4 0.020 -6K2 plan-2 C17 0.020 -6K2 plan-2 C18 0.020 -6K2 plan-2 C19 0.020 -6K2 plan-2 C20 0.020 -6K2 plan-2 C21 0.020 -6K2 plan-2 C22 0.020 -6K2 plan-2 C24 0.020 -6K2 plan-2 C25 0.020 -6K2 plan-2 H18 0.020 -6K2 plan-2 H19 0.020 -6K2 plan-2 H5 0.020 -6K2 plan-2 H6 0.020 -6K2 plan-3 C10 0.020 -6K2 plan-3 C12 0.020 -6K2 plan-3 C13 0.020 -6K2 plan-3 C26 0.020 -6K2 plan-3 C7 0.020 -6K2 plan-3 C9 0.020 -6K2 plan-3 H16 0.020 -6K2 plan-3 H2 0.020 -6K2 plan-3 H7 0.020 -6K2 plan-3 N11 0.020 -6K2 plan-3 N14 0.020 -6K2 plan-4 C6 0.020 -6K2 plan-4 C7 0.020 -6K2 plan-4 C9 0.020 -6K2 plan-4 O8 0.020 -6K2 plan-5 C15 0.020 -6K2 plan-5 C17 0.020 -6K2 plan-5 N14 0.020 -6K2 plan-5 O16 0.020 -6K2 plan-6 C13 0.020 -6K2 plan-6 C15 0.020 -6K2 plan-6 H17 0.020 -6K2 plan-6 N14 0.020 +6K2 plan-1 C2 0.020 +6K2 plan-1 C27 0.020 +6K2 plan-1 C28 0.020 +6K2 plan-1 C32 0.020 +6K2 plan-1 C5 0.020 +6K2 plan-1 C6 0.020 +6K2 plan-1 C7 0.020 +6K2 plan-1 H1 0.020 +6K2 plan-1 N31 0.020 +6K2 plan-1 N4 0.020 +6K2 plan-2 C17 0.020 +6K2 plan-2 C18 0.020 +6K2 plan-2 C19 0.020 +6K2 plan-2 C20 0.020 +6K2 plan-2 C21 0.020 +6K2 plan-2 C22 0.020 +6K2 plan-2 C24 0.020 +6K2 plan-2 C25 0.020 +6K2 plan-2 H18 0.020 +6K2 plan-2 H19 0.020 +6K2 plan-2 H5 0.020 +6K2 plan-2 H6 0.020 +6K2 plan-3 C10 0.020 +6K2 plan-3 C12 0.020 +6K2 plan-3 C13 0.020 +6K2 plan-3 C26 0.020 +6K2 plan-3 C7 0.020 +6K2 plan-3 C9 0.020 +6K2 plan-3 H16 0.020 +6K2 plan-3 H2 0.020 +6K2 plan-3 H7 0.020 +6K2 plan-3 N11 0.020 +6K2 plan-3 N14 0.020 +6K2 plan-4 C27 0.020 +6K2 plan-4 C28 0.020 +6K2 plan-4 C30 0.020 +6K2 plan-4 C32 0.020 +6K2 plan-4 C6 0.020 +6K2 plan-4 H20 0.020 +6K2 plan-4 H8 0.020 +6K2 plan-4 N29 0.020 +6K2 plan-4 N31 0.020 +6K2 plan-4 N4 0.020 +6K2 plan-5 C6 0.020 +6K2 plan-5 C7 0.020 +6K2 plan-5 C9 0.020 +6K2 plan-5 O8 0.020 +6K2 plan-6 C15 0.020 +6K2 plan-6 C17 0.020 +6K2 plan-6 N14 0.020 +6K2 plan-6 O16 0.020 +6K2 plan-7 C13 0.020 +6K2 plan-7 C15 0.020 +6K2 plan-7 H17 0.020 +6K2 plan-7 N14 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6K2 ring-1 C5 YES +6K2 ring-1 C6 YES +6K2 ring-1 N4 YES +6K2 ring-1 C27 YES +6K2 ring-1 C32 YES +6K2 ring-2 C20 YES +6K2 ring-2 C21 YES +6K2 ring-2 C24 YES +6K2 ring-2 C18 YES +6K2 ring-2 C19 YES +6K2 ring-2 C25 YES +6K2 ring-3 C10 YES +6K2 ring-3 C13 YES +6K2 ring-3 C26 YES +6K2 ring-3 C9 YES +6K2 ring-3 N11 YES +6K2 ring-3 C12 YES +6K2 ring-4 C28 YES +6K2 ring-4 C27 YES +6K2 ring-4 N29 YES +6K2 ring-4 C30 YES +6K2 ring-4 N31 YES +6K2 ring-4 C32 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -6K2 SMILES ACDLabs 12.01 c1n(C(C)C)c4c(c1C(c2cncc(c2)NC(=O)Cc3ccc(cc3)C#N)=O)cncn4 -6K2 InChI InChI 1.03 InChI=1S/C24H20N6O2/c1-15(2)30-13-21(20-12-27-14-28-24(20)30)23(32)18-8-19(11-26-10-18)29-22(31)7-16-3-5-17(9-25)6-4-16/h3-6,8,10-15H,7H2,1-2H3,(H,29,31) -6K2 InChIKey InChI 1.03 ZJYCGJNMKTVBQP-UHFFFAOYSA-N -6K2 SMILES_CANONICAL CACTVS 3.385 CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(cc3)C#N)c2)c4cncnc14 -6K2 SMILES CACTVS 3.385 CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(cc3)C#N)c2)c4cncnc14 -6K2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 CC(C)n1cc(c2c1ncnc2)C(=O)c3cc(cnc3)NC(=O)Cc4ccc(cc4)C#N -6K2 SMILES "OpenEye OEToolkits" 2.0.4 CC(C)n1cc(c2c1ncnc2)C(=O)c3cc(cnc3)NC(=O)Cc4ccc(cc4)C#N +6K2 SMILES ACDLabs 12.01 "c1n(C(C)C)c4c(c1C(c2cncc(c2)NC(=O)Cc3ccc(cc3)C#N)=O)cncn4" +6K2 InChI InChI 1.03 "InChI=1S/C24H20N6O2/c1-15(2)30-13-21(20-12-27-14-28-24(20)30)23(32)18-8-19(11-26-10-18)29-22(31)7-16-3-5-17(9-25)6-4-16/h3-6,8,10-15H,7H2,1-2H3,(H,29,31)" +6K2 InChIKey InChI 1.03 ZJYCGJNMKTVBQP-UHFFFAOYSA-N +6K2 SMILES_CANONICAL CACTVS 3.385 "CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(cc3)C#N)c2)c4cncnc14" +6K2 SMILES CACTVS 3.385 "CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(cc3)C#N)c2)c4cncnc14" +6K2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(C)n1cc(c2c1ncnc2)C(=O)c3cc(cnc3)NC(=O)Cc4ccc(cc4)C#N" +6K2 SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)n1cc(c2c1ncnc2)C(=O)c3cc(cnc3)NC(=O)Cc4ccc(cc4)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6K2 acedrg 243 "dictionary generator" -6K2 acedrg_database 11 "data source" -6K2 rdkit 2017.03.2 "Chemoinformatics tool" -6K2 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6K2 acedrg 326 "dictionary generator" +6K2 acedrg_database 12 "data source" +6K2 rdkit 2023.03.3 "Chemoinformatics tool" +6K2 servalcat 0.4.120 'optimization tool' diff --git a/6/6KE.cif b/6/6KE.cif index a672cf418..22721c03a 100644 --- a/6/6KE.cif +++ b/6/6KE.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,127 +7,182 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6KE 6KE (2S)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide NON-POLYMER 48 32 . -# +6KE 6KE "(2S)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide" NON-POLYMER 48 32 . + data_comp_6KE -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6KE C1 C CR6 0 -5.120 2.139 15.319 -6KE C2 C CR16 0 -3.811 2.346 14.895 -6KE C3 C CR16 0 -3.391 3.617 14.545 -6KE C4 C CR6 0 -4.274 4.695 14.616 -6KE C5 C CR16 0 -5.584 4.480 15.043 -6KE C6 C CR16 0 -6.005 3.209 15.393 -6KE O1 O O 0 -7.032 0.397 15.381 -6KE C7 C C 0 -2.759 6.661 14.687 -6KE C10 C CR6 0 -2.278 10.516 12.899 -6KE C11 C CR6 0 -1.172 12.176 11.586 -6KE C12 C CR6 0 -2.452 12.469 10.987 -6KE C13 C CR6 0 -3.584 11.744 11.400 -6KE C8 C CH1 0 -2.045 7.516 13.666 -6KE C9 C CH3 0 -0.600 7.083 13.521 -6KE O3 O O 0 -2.345 6.594 15.837 -6KE C14 C CSP 0 -2.520 13.498 9.985 -6KE O2 O O 0 -5.305 0.313 17.142 -6KE C16 C CR16 0 -5.672 13.109 11.151 -6KE C17 C CR16 0 -6.951 13.305 10.651 -6KE C18 C CR6 0 -7.520 12.330 9.858 -6KE C19 C CR16 0 -6.839 11.169 9.554 -6KE C20 C CR16 0 -5.560 10.984 10.058 -6KE C15 C CR6 0 -4.955 11.949 10.863 -6KE CL CL CL 0 -9.125 12.569 9.228 -6KE N4 N NRD6 0 -3.464 10.771 12.360 -6KE N5 N NSP 0 -2.550 14.353 9.216 -6KE O4 O O 0 -0.113 12.753 11.297 -6KE N3 N NR6 0 -1.149 11.181 12.544 -6KE S2 S S2 0 -2.145 9.257 14.138 -6KE N2 N NH1 0 -3.859 6.001 14.262 -6KE S1 S S3 0 -5.658 0.517 15.768 -6KE N1 N NT2 0 -4.832 -0.552 14.905 -6KE H1 H H 0 -3.209 1.625 14.845 -6KE H2 H H 0 -2.506 3.757 14.258 -6KE H3 H H 0 -6.184 5.203 15.092 -6KE H4 H H 0 -6.891 3.072 15.680 -6KE H5 H H 0 -2.490 7.407 12.791 -6KE H6 H H 0 -0.130 7.233 14.360 -6KE H7 H H 0 -0.175 7.600 12.815 -6KE H8 H H 0 -0.566 6.137 13.296 -6KE H9 H H 0 -5.284 13.771 11.690 -6KE H10 H H 0 -7.424 14.090 10.851 -6KE H11 H H 0 -7.235 10.513 9.013 -6KE H12 H H 0 -5.095 10.196 9.852 -6KE H13 H H 0 -0.384 10.985 12.922 -6KE H14 H H 0 -4.388 6.430 13.714 -6KE H15 H H 0 -4.694 -0.296 14.086 -6KE H16 H H 0 -5.119 -1.366 15.006 +6KE C1 C1 C CR6 0 -5.257 2.081 15.435 +6KE C2 C2 C CR16 0 -3.938 2.446 15.656 +6KE C3 C3 C CR16 0 -3.492 3.695 15.274 +6KE C4 C4 C CR6 0 -4.362 4.610 14.685 +6KE C5 C5 C CR16 0 -5.682 4.223 14.454 +6KE C6 C6 C CR16 0 -6.130 2.977 14.837 +6KE O1 O1 O O 0 -6.949 0.139 15.118 +6KE C7 C7 C C 0 -2.849 6.653 14.345 +6KE C10 C8 C CR6 0 -1.951 10.560 12.876 +6KE C11 C9 C CR6 0 -1.069 12.540 11.890 +6KE C12 C10 C CR6 0 -2.368 12.734 11.306 +6KE C13 C11 C CR6 0 -3.377 11.763 11.527 +6KE C8 C12 C CH1 0 -2.732 7.837 13.391 +6KE C9 C13 C CH3 0 -2.253 7.363 12.017 +6KE O3 O2 O O 0 -1.952 6.451 15.159 +6KE C14 C14 C CSP 0 -2.444 13.913 10.494 +6KE O2 O3 O O 0 -5.973 0.501 17.343 +6KE C16 C15 C CR16 0 -5.417 12.982 10.608 +6KE C17 C16 C CR16 0 -6.726 13.000 10.169 +6KE C18 C17 C CR6 0 -7.450 11.833 10.164 +6KE C19 C18 C CR16 0 -6.887 10.654 10.585 +6KE C20 C19 C CR16 0 -5.578 10.650 11.026 +6KE C15 C20 C CR6 0 -4.789 11.804 11.018 +6KE CL CL1 CL CL 0 -9.103 11.849 9.617 +6KE N4 N1 N N20 0 -3.115 10.710 12.308 +6KE N5 N2 N NSP 0 -2.496 14.850 9.842 +6KE O4 O4 O O 0 -0.115 13.309 11.745 +6KE N3 N3 N NH1 0 -0.924 11.414 12.666 +6KE S2 S1 S S2 0 -1.552 9.167 13.862 +6KE N2 N4 N NH1 0 -3.975 5.904 14.240 +6KE S1 S2 S S3 0 -5.823 0.479 15.926 +6KE N1 N5 N N32 0 -4.675 -0.587 15.591 +6KE H1 H1 H H 0 -3.346 1.843 16.062 +6KE H2 H2 H H 0 -2.597 3.933 15.425 +6KE H3 H3 H H 0 -6.281 4.824 14.050 +6KE H4 H4 H H 0 -7.023 2.737 14.687 +6KE H5 H5 H H 0 -3.618 8.242 13.286 +6KE H6 H6 H H 0 -2.254 8.108 11.396 +6KE H7 H7 H H 0 -2.846 6.669 11.690 +6KE H8 H8 H H 0 -1.353 7.009 12.094 +6KE H9 H9 H H 0 -4.941 13.784 10.608 +6KE H10 H10 H H 0 -7.118 13.802 9.881 +6KE H11 H11 H H 0 -7.387 9.860 10.578 +6KE H12 H12 H H 0 -5.204 9.838 11.298 +6KE H13 H13 H H 0 -0.162 11.271 13.036 +6KE H14 H14 H H 0 -4.627 6.309 13.807 +6KE H15 H15 H H 0 -4.903 -1.399 15.760 +6KE H16 H16 H H 0 -4.294 -0.451 14.832 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6KE C1 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +6KE C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +6KE C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|S<4>} +6KE C4 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +6KE C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|S<4>} +6KE C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +6KE O1 O(SC[6a]NO) +6KE C7 C(NC[6a]H)(CCHS)(O) +6KE C10 C[6a](N[6a]C[6a]H)(N[6a]C[6a])(SC){1|O<1>,2|C<3>} +6KE C11 C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,1|N<2>,1|S<2>} +6KE C12 C[6a](C[6a]C[6a]N[6a])(C[6a]N[6a]O)(CN){1|H<1>,3|C<3>} +6KE C13 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(N[6a]C[6a]){1|N<3>,1|O<1>,1|S<2>,2|C<3>,2|H<1>} +6KE C8 C(SC[6a])(CH3)(CNO)(H) +6KE C9 C(CCHS)(H)3 +6KE O3 O(CCN) +6KE C14 C(C[6a]C[6a]2)(N) +6KE O2 O(SC[6a]NO) +6KE C16 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>} +6KE C17 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +6KE C18 C[6a](C[6a]C[6a]H)2(Cl){1|C<3>,2|H<1>} +6KE C19 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +6KE C20 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>} +6KE C15 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)2{1|C<2>,2|H<1>,3|C<3>} +6KE CL Cl(C[6a]C[6a]2) +6KE N4 N[6a](C[6a]C[6a]2)(C[6a]N[6a]S){1|C<2>,1|H<1>,3|C<3>} +6KE N5 N(CC[6a]) +6KE O4 O(C[6a]C[6a]N[6a]) +6KE N3 N[6a](C[6a]C[6a]O)(C[6a]N[6a]S)(H){1|C<2>,1|C<3>} +6KE S2 S(C[6a]N[6a]2)(CCCH) +6KE N2 N(C[6a]C[6a]2)(CCO)(H) +6KE S1 S(C[6a]C[6a]2)(NHH)(O)2 +6KE N1 N(SC[6a]OO)(H)2 +6KE H1 H(C[6a]C[6a]2) +6KE H2 H(C[6a]C[6a]2) +6KE H3 H(C[6a]C[6a]2) +6KE H4 H(C[6a]C[6a]2) +6KE H5 H(CCCS) +6KE H6 H(CCHH) +6KE H7 H(CCHH) +6KE H8 H(CCHH) +6KE H9 H(C[6a]C[6a]2) +6KE H10 H(C[6a]C[6a]2) +6KE H11 H(C[6a]C[6a]2) +6KE H12 H(C[6a]C[6a]2) +6KE H13 H(N[6a]C[6a]2) +6KE H14 H(NC[6a]C) +6KE H15 H(NHS) +6KE H16 H(NHS) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6KE C18 CL SINGLE n 1.741 0.0100 1.741 0.0100 -6KE C18 C19 DOUBLE y 1.376 0.0100 1.376 0.0100 -6KE C19 C20 SINGLE y 1.383 0.0100 1.383 0.0100 -6KE C17 C18 SINGLE y 1.376 0.0100 1.376 0.0100 -6KE C20 C15 DOUBLE y 1.391 0.0100 1.391 0.0100 -6KE C16 C17 DOUBLE y 1.383 0.0100 1.383 0.0100 -6KE C16 C15 SINGLE y 1.391 0.0100 1.391 0.0100 -6KE C13 C15 SINGLE n 1.486 0.0100 1.486 0.0100 -6KE C14 N5 TRIPLE n 1.149 0.0200 1.149 0.0200 -6KE C8 C9 SINGLE n 1.517 0.0118 1.517 0.0118 -6KE C12 C14 SINGLE n 1.436 0.0100 1.436 0.0100 -6KE C12 C13 DOUBLE y 1.402 0.0100 1.402 0.0100 -6KE C13 N4 SINGLE y 1.353 0.0183 1.353 0.0183 -6KE C11 C12 SINGLE y 1.440 0.0100 1.440 0.0100 -6KE C10 N4 DOUBLE y 1.309 0.0200 1.309 0.0200 -6KE C7 C8 SINGLE n 1.509 0.0180 1.509 0.0180 -6KE C8 S2 SINGLE n 1.809 0.0191 1.809 0.0191 -6KE C10 N3 SINGLE y 1.354 0.0102 1.354 0.0102 -6KE C10 S2 SINGLE n 1.772 0.0127 1.772 0.0127 -6KE C11 N3 SINGLE y 1.376 0.0151 1.376 0.0151 -6KE C11 O4 DOUBLE n 1.239 0.0100 1.239 0.0100 -6KE C7 N2 SINGLE n 1.350 0.0120 1.350 0.0120 -6KE C7 O3 DOUBLE n 1.223 0.0143 1.223 0.0143 -6KE C4 N2 SINGLE n 1.414 0.0100 1.414 0.0100 -6KE C4 C5 DOUBLE y 1.391 0.0100 1.391 0.0100 -6KE C3 C4 SINGLE y 1.391 0.0100 1.391 0.0100 -6KE C5 C6 SINGLE y 1.380 0.0100 1.380 0.0100 -6KE C2 C3 DOUBLE y 1.380 0.0100 1.380 0.0100 -6KE C1 C6 DOUBLE y 1.388 0.0100 1.388 0.0100 -6KE C1 C2 SINGLE y 1.388 0.0100 1.388 0.0100 -6KE C1 S1 SINGLE n 1.766 0.0100 1.766 0.0100 -6KE S1 N1 SINGLE n 1.603 0.0110 1.603 0.0110 -6KE O1 S1 DOUBLE n 1.433 0.0100 1.433 0.0100 -6KE O2 S1 DOUBLE n 1.433 0.0100 1.433 0.0100 -6KE C2 H1 SINGLE n 1.082 0.0130 0.941 0.0197 -6KE C3 H2 SINGLE n 1.082 0.0130 0.941 0.0200 -6KE C5 H3 SINGLE n 1.082 0.0130 0.941 0.0200 -6KE C6 H4 SINGLE n 1.082 0.0130 0.941 0.0197 -6KE C8 H5 SINGLE n 1.089 0.0100 0.988 0.0111 -6KE C9 H6 SINGLE n 1.089 0.0100 0.973 0.0141 -6KE C9 H7 SINGLE n 1.089 0.0100 0.973 0.0141 -6KE C9 H8 SINGLE n 1.089 0.0100 0.973 0.0141 -6KE C16 H9 SINGLE n 1.082 0.0130 0.938 0.0100 -6KE C17 H10 SINGLE n 1.082 0.0130 0.938 0.0140 -6KE C19 H11 SINGLE n 1.082 0.0130 0.938 0.0140 -6KE C20 H12 SINGLE n 1.082 0.0130 0.938 0.0100 -6KE N3 H13 SINGLE n 1.016 0.0100 0.874 0.0200 -6KE N2 H14 SINGLE n 1.016 0.0100 0.874 0.0200 -6KE N1 H15 SINGLE n 1.036 0.0160 0.869 0.0200 -6KE N1 H16 SINGLE n 1.036 0.0160 0.869 0.0200 +6KE C18 CL SINGLE n 1.741 0.0126 1.741 0.0126 +6KE C18 C19 DOUBLE y 1.376 0.0103 1.376 0.0103 +6KE C19 C20 SINGLE y 1.381 0.0100 1.381 0.0100 +6KE C17 C18 SINGLE y 1.376 0.0103 1.376 0.0103 +6KE C20 C15 DOUBLE y 1.390 0.0100 1.390 0.0100 +6KE C16 C17 DOUBLE y 1.381 0.0100 1.381 0.0100 +6KE C16 C15 SINGLE y 1.390 0.0100 1.390 0.0100 +6KE C13 C15 SINGLE n 1.485 0.0100 1.485 0.0100 +6KE C14 N5 TRIPLE n 1.143 0.0104 1.143 0.0104 +6KE C8 C9 SINGLE n 1.529 0.0100 1.529 0.0100 +6KE C12 C14 SINGLE n 1.433 0.0100 1.433 0.0100 +6KE C12 C13 DOUBLE y 1.407 0.0100 1.407 0.0100 +6KE C13 N4 SINGLE y 1.332 0.0100 1.332 0.0100 +6KE C11 C12 SINGLE y 1.438 0.0100 1.438 0.0100 +6KE C10 N4 DOUBLE y 1.301 0.0100 1.301 0.0100 +6KE C7 C8 SINGLE n 1.507 0.0191 1.507 0.0191 +6KE C8 S2 SINGLE n 1.835 0.0137 1.835 0.0137 +6KE C10 N3 SINGLE y 1.355 0.0100 1.355 0.0100 +6KE C10 S2 SINGLE n 1.749 0.0100 1.749 0.0100 +6KE C11 N3 SINGLE y 1.379 0.0100 1.379 0.0100 +6KE C11 O4 DOUBLE n 1.234 0.0121 1.234 0.0121 +6KE C7 N2 SINGLE n 1.348 0.0100 1.348 0.0100 +6KE C7 O3 DOUBLE n 1.227 0.0115 1.227 0.0115 +6KE C4 N2 SINGLE n 1.414 0.0100 1.414 0.0100 +6KE C4 C5 DOUBLE y 1.391 0.0100 1.391 0.0100 +6KE C3 C4 SINGLE y 1.391 0.0100 1.391 0.0100 +6KE C5 C6 SINGLE y 1.379 0.0100 1.379 0.0100 +6KE C2 C3 DOUBLE y 1.379 0.0100 1.379 0.0100 +6KE C1 C6 DOUBLE y 1.387 0.0100 1.387 0.0100 +6KE C1 C2 SINGLE y 1.387 0.0100 1.387 0.0100 +6KE C1 S1 SINGLE n 1.767 0.0100 1.767 0.0100 +6KE S1 N1 SINGLE n 1.602 0.0108 1.602 0.0108 +6KE O1 S1 DOUBLE n 1.426 0.0100 1.426 0.0100 +6KE O2 S1 DOUBLE n 1.426 0.0100 1.426 0.0100 +6KE C2 H1 SINGLE n 1.085 0.0150 0.937 0.0168 +6KE C3 H2 SINGLE n 1.085 0.0150 0.940 0.0200 +6KE C5 H3 SINGLE n 1.085 0.0150 0.940 0.0200 +6KE C6 H4 SINGLE n 1.085 0.0150 0.937 0.0168 +6KE C8 H5 SINGLE n 1.092 0.0100 0.980 0.0100 +6KE C9 H6 SINGLE n 1.092 0.0100 0.970 0.0131 +6KE C9 H7 SINGLE n 1.092 0.0100 0.970 0.0131 +6KE C9 H8 SINGLE n 1.092 0.0100 0.970 0.0131 +6KE C16 H9 SINGLE n 1.085 0.0150 0.935 0.0100 +6KE C17 H10 SINGLE n 1.085 0.0150 0.938 0.0164 +6KE C19 H11 SINGLE n 1.085 0.0150 0.938 0.0164 +6KE C20 H12 SINGLE n 1.085 0.0150 0.935 0.0100 +6KE N3 H13 SINGLE n 1.013 0.0120 0.859 0.0100 +6KE N2 H14 SINGLE n 1.013 0.0120 0.879 0.0200 +6KE N1 H15 SINGLE n 1.018 0.0520 0.860 0.0200 +6KE N1 H16 SINGLE n 1.018 0.0520 0.860 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -136,87 +190,88 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6KE C6 C1 C2 120.344 1.50 -6KE C6 C1 S1 119.828 1.50 -6KE C2 C1 S1 119.828 1.50 -6KE C3 C2 C1 119.948 1.50 -6KE C3 C2 H1 119.880 1.50 -6KE C1 C2 H1 120.172 1.50 -6KE C4 C3 C2 120.206 1.50 -6KE C4 C3 H2 119.790 1.50 -6KE C2 C3 H2 120.004 1.50 -6KE N2 C4 C5 120.326 3.00 -6KE N2 C4 C3 120.326 3.00 -6KE C5 C4 C3 119.348 1.50 -6KE C4 C5 C6 120.206 1.50 -6KE C4 C5 H3 119.790 1.50 -6KE C6 C5 H3 120.004 1.50 -6KE C5 C6 C1 119.948 1.50 -6KE C5 C6 H4 119.880 1.50 -6KE C1 C6 H4 120.172 1.50 -6KE C8 C7 N2 115.776 1.98 -6KE C8 C7 O3 121.184 3.00 -6KE N2 C7 O3 123.040 1.50 -6KE N4 C10 N3 122.812 1.50 -6KE N4 C10 S2 119.331 3.00 -6KE N3 C10 S2 117.857 1.50 -6KE C12 C11 N3 117.805 2.25 -6KE C12 C11 O4 123.754 1.50 -6KE N3 C11 O4 118.441 1.50 -6KE C14 C12 C13 121.996 1.58 -6KE C14 C12 C11 118.258 1.50 -6KE C13 C12 C11 119.746 1.50 -6KE C15 C13 C12 124.455 1.50 -6KE C15 C13 N4 116.301 1.50 -6KE C12 C13 N4 119.243 2.48 -6KE C9 C8 C7 111.511 2.91 -6KE C9 C8 S2 112.239 3.00 -6KE C9 C8 H5 109.138 1.50 -6KE C7 C8 S2 111.968 3.00 -6KE C7 C8 H5 109.227 1.50 -6KE S2 C8 H5 109.066 1.50 -6KE C8 C9 H6 109.470 1.50 -6KE C8 C9 H7 109.470 1.50 -6KE C8 C9 H8 109.470 1.50 -6KE H6 C9 H7 109.455 1.50 -6KE H6 C9 H8 109.455 1.50 -6KE H7 C9 H8 109.455 1.50 -6KE N5 C14 C12 177.968 1.50 -6KE C17 C16 C15 121.159 1.50 -6KE C17 C16 H9 119.327 1.50 -6KE C15 C16 H9 119.514 1.50 -6KE C18 C17 C16 119.087 1.50 -6KE C18 C17 H10 120.458 1.50 -6KE C16 C17 H10 120.455 1.50 -6KE CL C18 C19 119.388 1.50 -6KE CL C18 C17 119.382 1.50 -6KE C19 C18 C17 121.223 1.50 -6KE C18 C19 C20 119.087 1.50 -6KE C18 C19 H11 120.458 1.50 -6KE C20 C19 H11 120.455 1.50 -6KE C19 C20 C15 121.159 1.50 -6KE C19 C20 H12 119.327 1.50 -6KE C15 C20 H12 119.514 1.50 -6KE C20 C15 C16 118.285 1.50 -6KE C20 C15 C13 120.858 1.50 -6KE C16 C15 C13 120.858 1.50 -6KE C13 N4 C10 118.621 1.50 -6KE C10 N3 C11 121.773 1.50 -6KE C10 N3 H13 120.120 1.85 -6KE C11 N3 H13 118.107 1.78 -6KE C8 S2 C10 120.000 3.00 -6KE C7 N2 C4 127.405 2.00 -6KE C7 N2 H14 116.687 1.78 -6KE C4 N2 H14 115.908 1.69 -6KE C1 S1 N1 108.480 1.50 -6KE C1 S1 O1 107.472 1.50 -6KE C1 S1 O2 107.472 1.50 -6KE N1 S1 O1 107.154 1.50 -6KE N1 S1 O2 107.154 1.50 -6KE O1 S1 O2 118.954 1.50 -6KE S1 N1 H15 113.070 3.00 -6KE S1 N1 H16 113.070 3.00 -6KE H15 N1 H16 115.993 3.00 +6KE C6 C1 C2 120.434 1.50 +6KE C6 C1 S1 119.783 1.50 +6KE C2 C1 S1 119.783 1.50 +6KE C3 C2 C1 119.906 1.50 +6KE C3 C2 H1 119.946 1.50 +6KE C1 C2 H1 120.147 1.50 +6KE C4 C3 C2 120.222 1.50 +6KE C4 C3 H2 119.778 1.50 +6KE C2 C3 H2 120.000 1.50 +6KE N2 C4 C5 120.345 3.00 +6KE N2 C4 C3 120.345 3.00 +6KE C5 C4 C3 119.310 1.50 +6KE C4 C5 C6 120.222 1.50 +6KE C4 C5 H3 119.778 1.50 +6KE C6 C5 H3 120.000 1.50 +6KE C5 C6 C1 119.906 1.50 +6KE C5 C6 H4 119.946 1.50 +6KE C1 C6 H4 120.147 1.50 +6KE C8 C7 N2 116.387 3.00 +6KE C8 C7 O3 120.111 3.00 +6KE N2 C7 O3 123.501 1.98 +6KE N4 C10 N3 122.726 1.50 +6KE N4 C10 S2 121.885 2.32 +6KE N3 C10 S2 115.389 1.50 +6KE C12 C11 N3 115.863 1.50 +6KE C12 C11 O4 124.543 1.50 +6KE N3 C11 O4 119.594 1.50 +6KE C14 C12 C13 123.244 2.21 +6KE C14 C12 C11 117.153 2.05 +6KE C13 C12 C11 119.603 1.50 +6KE C15 C13 C12 123.690 1.52 +6KE C15 C13 N4 115.287 1.75 +6KE C12 C13 N4 121.022 1.50 +6KE C9 C8 C7 111.987 1.71 +6KE C9 C8 S2 108.919 3.00 +6KE C9 C8 H5 109.083 1.50 +6KE C7 C8 S2 111.514 3.00 +6KE C7 C8 H5 109.270 1.50 +6KE S2 C8 H5 108.953 1.50 +6KE C8 C9 H6 109.470 1.50 +6KE C8 C9 H7 109.470 1.50 +6KE C8 C9 H8 109.470 1.50 +6KE H6 C9 H7 109.447 1.50 +6KE H6 C9 H8 109.447 1.50 +6KE H7 C9 H8 109.447 1.50 +6KE N5 C14 C12 180.000 3.00 +6KE C17 C16 C15 121.135 1.50 +6KE C17 C16 H9 119.345 1.50 +6KE C15 C16 H9 119.521 1.50 +6KE C18 C17 C16 119.108 1.50 +6KE C18 C17 H10 120.458 1.50 +6KE C16 C17 H10 120.434 1.50 +6KE CL C18 C19 119.389 1.50 +6KE CL C18 C17 119.389 1.50 +6KE C19 C18 C17 121.221 1.50 +6KE C18 C19 C20 119.108 1.50 +6KE C18 C19 H11 120.458 1.50 +6KE C20 C19 H11 120.434 1.50 +6KE C19 C20 C15 121.135 1.50 +6KE C19 C20 H12 119.345 1.50 +6KE C15 C20 H12 119.521 1.50 +6KE C20 C15 C16 118.293 1.50 +6KE C20 C15 C13 120.854 1.93 +6KE C16 C15 C13 120.854 1.93 +6KE C13 N4 C10 118.546 1.50 +6KE C10 N3 C11 122.240 1.50 +6KE C10 N3 H13 119.811 2.39 +6KE C11 N3 H13 117.949 2.61 +6KE C8 S2 C10 102.782 3.00 +6KE C7 N2 C4 127.258 3.00 +6KE C7 N2 H14 116.714 3.00 +6KE C4 N2 H14 116.028 3.00 +6KE C1 S1 N1 108.409 1.50 +6KE C1 S1 O1 107.403 1.50 +6KE C1 S1 O2 107.403 1.50 +6KE N1 S1 O1 107.150 1.50 +6KE N1 S1 O2 107.150 1.50 +6KE O1 S1 O2 119.006 1.50 +6KE S1 N1 H15 113.417 3.00 +6KE S1 N1 H16 113.417 3.00 +6KE H15 N1 H16 116.246 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -227,34 +282,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6KE const_67 S1 C1 C2 C3 180.000 10.0 2 -6KE sp2_sp3_9 C6 C1 S1 N1 30.000 10.0 6 -6KE const_39 S1 C1 C6 C5 180.000 10.0 2 -6KE const_sp2_sp2_8 C14 C12 C13 C15 0.000 5.0 2 -6KE other_tor_1 N5 C14 C12 C13 90.000 10.0 1 -6KE sp2_sp2_1 C12 C13 C15 C20 180.000 5.0 2 -6KE const_sp2_sp2_4 C15 C13 N4 C10 180.000 5.0 2 -6KE sp3_sp3_1 C7 C8 C9 H6 180.000 10.0 3 -6KE sp3_sp3_10 C9 C8 S2 C10 180.000 10.0 3 -6KE const_17 C15 C16 C17 C18 0.000 10.0 2 -6KE const_57 C20 C15 C16 C17 0.000 10.0 2 -6KE const_22 C16 C17 C18 CL 180.000 10.0 2 -6KE const_27 CL C18 C19 C20 180.000 10.0 2 -6KE const_53 C1 C2 C3 C4 0.000 10.0 2 -6KE const_29 C18 C19 C20 C15 0.000 10.0 2 -6KE const_33 C16 C15 C20 C19 0.000 10.0 2 -6KE const_50 C2 C3 C4 N2 180.000 10.0 2 -6KE sp3_sp3_14 H15 N1 S1 O1 -60.000 10.0 3 -6KE sp2_sp2_11 C5 C4 N2 C7 180.000 5.0 2 -6KE const_47 N2 C4 C5 C6 180.000 10.0 2 -6KE const_41 C4 C5 C6 C1 0.000 10.0 2 -6KE sp2_sp3_1 N2 C7 C8 C9 0.000 10.0 6 -6KE sp2_sp2_7 C8 C7 N2 C4 180.000 5.0 2 -6KE const_sp2_sp2_2 S2 C10 N4 C13 180.000 5.0 2 -6KE const_63 S2 C10 N3 C11 180.000 10.0 2 -6KE sp2_sp2_5 N4 C10 S2 C8 180.000 5.0 2 -6KE const_12 O4 C11 C12 C14 0.000 10.0 2 -6KE const_15 O4 C11 N3 C10 180.000 10.0 2 +6KE const_0 S1 C1 C2 C3 180.000 0.0 1 +6KE sp2_sp3_1 C6 C1 S1 N1 30.000 20.0 6 +6KE const_1 S1 C1 C6 C5 180.000 0.0 1 +6KE const_2 C14 C12 C13 C15 0.000 0.0 1 +6KE sp2_sp2_1 C12 C13 C15 C20 180.000 5.0 2 +6KE const_3 C15 C13 N4 C10 180.000 0.0 1 +6KE sp3_sp3_1 C7 C8 C9 H6 180.000 10.0 3 +6KE sp2_sp3_2 C9 C8 S2 C10 180.000 20.0 3 +6KE const_4 C15 C16 C17 C18 0.000 0.0 1 +6KE const_5 C20 C15 C16 C17 0.000 0.0 1 +6KE const_6 C16 C17 C18 CL 180.000 0.0 1 +6KE const_7 CL C18 C19 C20 180.000 0.0 1 +6KE const_8 C1 C2 C3 C4 0.000 0.0 1 +6KE const_9 C18 C19 C20 C15 0.000 0.0 1 +6KE const_10 C16 C15 C20 C19 0.000 0.0 1 +6KE const_11 C2 C3 C4 N2 180.000 0.0 1 +6KE sp3_sp3_2 H15 N1 S1 O1 -60.000 10.0 3 +6KE sp2_sp2_2 C5 C4 N2 C7 180.000 5.0 2 +6KE const_12 N2 C4 C5 C6 180.000 0.0 1 +6KE const_13 C4 C5 C6 C1 0.000 0.0 1 +6KE sp2_sp3_3 N2 C7 C8 C9 0.000 20.0 6 +6KE sp2_sp2_3 C8 C7 N2 C4 180.000 5.0 2 +6KE const_14 S2 C10 N4 C13 180.000 0.0 1 +6KE const_15 S2 C10 N3 C11 180.000 0.0 1 +6KE sp2_sp2_4 N4 C10 S2 C8 180.000 5.0 2 +6KE const_16 O4 C11 C12 C14 0.000 0.0 1 +6KE const_17 O4 C11 N3 C10 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -263,75 +318,102 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -6KE chir_1 C8 S2 C7 C9 positive -6KE chir_2 S1 O1 O2 N1 both +6KE chir_1 C8 S2 C7 C9 positive +6KE chir_2 S1 O1 O2 N1 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -6KE plan-1 C1 0.020 -6KE plan-1 C2 0.020 -6KE plan-1 C3 0.020 -6KE plan-1 C4 0.020 -6KE plan-1 C5 0.020 -6KE plan-1 C6 0.020 -6KE plan-1 H1 0.020 -6KE plan-1 H2 0.020 -6KE plan-1 H3 0.020 -6KE plan-1 H4 0.020 -6KE plan-1 N2 0.020 -6KE plan-1 S1 0.020 -6KE plan-2 C10 0.020 -6KE plan-2 C11 0.020 -6KE plan-2 C12 0.020 -6KE plan-2 C13 0.020 -6KE plan-2 C14 0.020 -6KE plan-2 C15 0.020 -6KE plan-2 H13 0.020 -6KE plan-2 N3 0.020 -6KE plan-2 N4 0.020 -6KE plan-2 O4 0.020 -6KE plan-2 S2 0.020 -6KE plan-3 C13 0.020 -6KE plan-3 C15 0.020 -6KE plan-3 C16 0.020 -6KE plan-3 C17 0.020 -6KE plan-3 C18 0.020 -6KE plan-3 C19 0.020 -6KE plan-3 C20 0.020 -6KE plan-3 CL 0.020 -6KE plan-3 H10 0.020 -6KE plan-3 H11 0.020 -6KE plan-3 H12 0.020 -6KE plan-3 H9 0.020 -6KE plan-4 C7 0.020 -6KE plan-4 C8 0.020 -6KE plan-4 N2 0.020 -6KE plan-4 O3 0.020 -6KE plan-5 C4 0.020 -6KE plan-5 C7 0.020 -6KE plan-5 H14 0.020 -6KE plan-5 N2 0.020 +6KE plan-1 C1 0.020 +6KE plan-1 C2 0.020 +6KE plan-1 C3 0.020 +6KE plan-1 C4 0.020 +6KE plan-1 C5 0.020 +6KE plan-1 C6 0.020 +6KE plan-1 H1 0.020 +6KE plan-1 H2 0.020 +6KE plan-1 H3 0.020 +6KE plan-1 H4 0.020 +6KE plan-1 N2 0.020 +6KE plan-1 S1 0.020 +6KE plan-2 C10 0.020 +6KE plan-2 C11 0.020 +6KE plan-2 C12 0.020 +6KE plan-2 C13 0.020 +6KE plan-2 C14 0.020 +6KE plan-2 C15 0.020 +6KE plan-2 H13 0.020 +6KE plan-2 N3 0.020 +6KE plan-2 N4 0.020 +6KE plan-2 O4 0.020 +6KE plan-2 S2 0.020 +6KE plan-3 C13 0.020 +6KE plan-3 C15 0.020 +6KE plan-3 C16 0.020 +6KE plan-3 C17 0.020 +6KE plan-3 C18 0.020 +6KE plan-3 C19 0.020 +6KE plan-3 C20 0.020 +6KE plan-3 CL 0.020 +6KE plan-3 H10 0.020 +6KE plan-3 H11 0.020 +6KE plan-3 H12 0.020 +6KE plan-3 H9 0.020 +6KE plan-4 C7 0.020 +6KE plan-4 C8 0.020 +6KE plan-4 N2 0.020 +6KE plan-4 O3 0.020 +6KE plan-5 C4 0.020 +6KE plan-5 C7 0.020 +6KE plan-5 H14 0.020 +6KE plan-5 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6KE ring-1 C1 YES +6KE ring-1 C2 YES +6KE ring-1 C3 YES +6KE ring-1 C4 YES +6KE ring-1 C5 YES +6KE ring-1 C6 YES +6KE ring-2 C10 YES +6KE ring-2 C11 YES +6KE ring-2 C12 YES +6KE ring-2 C13 YES +6KE ring-2 N4 YES +6KE ring-2 N3 YES +6KE ring-3 C16 YES +6KE ring-3 C17 YES +6KE ring-3 C18 YES +6KE ring-3 C19 YES +6KE ring-3 C20 YES +6KE ring-3 C15 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -6KE SMILES ACDLabs 12.01 c1(S(=O)(=O)N)ccc(cc1)NC(=O)C(SC=2NC(=O)C(=C(N=2)c3ccc(cc3)Cl)C#N)C -6KE InChI InChI 1.03 InChI=1S/C20H16ClN5O4S2/c1-11(18(27)24-14-6-8-15(9-7-14)32(23,29)30)31-20-25-17(16(10-22)19(28)26-20)12-2-4-13(21)5-3-12/h2-9,11H,1H3,(H,24,27)(H2,23,29,30)(H,25,26,28)/t11-/m0/s1 -6KE InChIKey InChI 1.03 JDIGFAGHWNBGPU-NSHDSACASA-N -6KE SMILES_CANONICAL CACTVS 3.385 C[C@H](SC1=NC(=C(C#N)C(=O)N1)c2ccc(Cl)cc2)C(=O)Nc3ccc(cc3)[S](N)(=O)=O -6KE SMILES CACTVS 3.385 C[CH](SC1=NC(=C(C#N)C(=O)N1)c2ccc(Cl)cc2)C(=O)Nc3ccc(cc3)[S](N)(=O)=O -6KE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 C[C@@H](C(=O)Nc1ccc(cc1)S(=O)(=O)N)SC2=NC(=C(C(=O)N2)C#N)c3ccc(cc3)Cl -6KE SMILES "OpenEye OEToolkits" 2.0.4 CC(C(=O)Nc1ccc(cc1)S(=O)(=O)N)SC2=NC(=C(C(=O)N2)C#N)c3ccc(cc3)Cl +6KE SMILES ACDLabs 12.01 "c1(S(=O)(=O)N)ccc(cc1)NC(=O)C(SC=2NC(=O)C(=C(N=2)c3ccc(cc3)Cl)C#N)C" +6KE InChI InChI 1.03 "InChI=1S/C20H16ClN5O4S2/c1-11(18(27)24-14-6-8-15(9-7-14)32(23,29)30)31-20-25-17(16(10-22)19(28)26-20)12-2-4-13(21)5-3-12/h2-9,11H,1H3,(H,24,27)(H2,23,29,30)(H,25,26,28)/t11-/m0/s1" +6KE InChIKey InChI 1.03 JDIGFAGHWNBGPU-NSHDSACASA-N +6KE SMILES_CANONICAL CACTVS 3.385 "C[C@H](SC1=NC(=C(C#N)C(=O)N1)c2ccc(Cl)cc2)C(=O)Nc3ccc(cc3)[S](N)(=O)=O" +6KE SMILES CACTVS 3.385 "C[CH](SC1=NC(=C(C#N)C(=O)N1)c2ccc(Cl)cc2)C(=O)Nc3ccc(cc3)[S](N)(=O)=O" +6KE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@@H](C(=O)Nc1ccc(cc1)S(=O)(=O)N)SC2=NC(=C(C(=O)N2)C#N)c3ccc(cc3)Cl" +6KE SMILES "OpenEye OEToolkits" 2.0.4 "CC(C(=O)Nc1ccc(cc1)S(=O)(=O)N)SC2=NC(=C(C(=O)N2)C#N)c3ccc(cc3)Cl" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6KE acedrg 243 "dictionary generator" -6KE acedrg_database 11 "data source" -6KE rdkit 2017.03.2 "Chemoinformatics tool" -6KE refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6KE acedrg 326 "dictionary generator" +6KE acedrg_database 12 "data source" +6KE rdkit 2023.03.3 "Chemoinformatics tool" +6KE servalcat 0.4.120 'optimization tool' diff --git a/6/6L2.cif b/6/6L2.cif index 52020ada6..a41aa6a78 100644 --- a/6/6L2.cif +++ b/6/6L2.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,151 +7,218 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6L2 6L2 5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,4-dimethoxy-N-{[(1R,3R)-3-methoxycyclohexyl]sulfonyl}benzamide NON-POLYMER 60 33 . -# +6L2 6L2 "5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,4-dimethoxy-N-{[(1R,3R)-3-methoxycyclohexyl]sulfonyl}benzamide" NON-POLYMER 60 33 . + data_comp_6L2 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6L2 C8 C CH3 0 28.189 170.419 22.904 -6L2 O2 O O2 0 27.306 169.775 21.989 -6L2 C5 C CH1 0 25.924 169.848 22.319 -6L2 C6 C CH2 0 25.316 171.115 21.724 -6L2 C4 C CH2 0 25.231 168.589 21.802 -6L2 C3 C CH2 0 23.757 168.839 21.494 -6L2 C2 C CH2 0 23.565 169.860 20.371 -6L2 C1 C CH1 0 24.697 170.889 20.348 -6L2 S1 S S3 0 24.140 172.474 19.650 -6L2 O1 O O 0 23.500 172.225 18.394 -6L2 O4 O O 0 23.417 173.185 20.659 -6L2 N5 N NH1 0 25.485 173.381 19.339 -6L2 C7 C C 0 26.427 173.068 18.411 -6L2 O8 O O 0 26.336 172.087 17.707 -6L2 C9 C CR6 0 27.601 173.985 18.304 -6L2 C14 C CR16 0 27.351 175.325 18.015 -6L2 C10 C CR6 0 28.932 173.553 18.474 -6L2 O3 O O2 0 29.138 172.231 18.751 -6L2 C20 C CH3 0 29.635 171.882 20.039 -6L2 C11 C CR16 0 29.981 174.457 18.357 -6L2 C12 C CR6 0 29.721 175.795 18.073 -6L2 O5 O O2 0 30.716 176.724 17.948 -6L2 C15 C CH3 0 31.494 177.036 19.100 -6L2 C13 C CR6 0 28.394 176.241 17.901 -6L2 C16 C CR5 0 28.095 177.643 17.598 -6L2 S20 S S2 0 28.178 178.780 18.816 -6L2 C17 C CR15 0 27.731 178.226 16.404 -6L2 C18 C CR15 0 27.530 179.629 16.543 -6L2 C19 C CR5 0 27.748 180.064 17.845 -6L2 C21 C CSP 0 27.657 181.375 18.399 -6L2 C22 C CSP 0 27.821 182.480 18.879 -6L2 C23 C CH2 0 27.838 183.930 19.131 -6L2 O24 O OH1 0 28.732 184.234 20.194 -6L2 H1 H H 0 29.090 170.412 22.543 -6L2 H2 H H 0 28.176 169.947 23.752 -6L2 H3 H H 0 27.902 171.337 23.040 -6L2 H4 H H 0 25.831 169.886 23.311 -6L2 H5 H H 0 24.628 171.452 22.337 -6L2 H6 H H 0 26.013 171.803 21.656 -6L2 H7 H H 0 25.304 167.882 22.477 -6L2 H8 H H 0 25.683 168.278 20.990 -6L2 H9 H H 0 23.306 169.162 22.304 -6L2 H10 H H 0 23.335 167.992 21.233 -6L2 H11 H H 0 22.703 170.321 20.495 -6L2 H12 H H 0 23.533 169.390 19.506 -6L2 H13 H H 0 25.404 170.558 19.741 -6L2 H14 H H 0 25.569 174.100 19.826 -6L2 H15 H H 0 26.470 175.616 17.903 -6L2 H16 H H 0 29.031 172.217 20.722 -6L2 H17 H H 0 30.515 172.274 20.164 -6L2 H18 H H 0 29.699 170.916 20.109 -6L2 H19 H H 0 30.877 174.162 18.473 -6L2 H20 H H 0 31.993 176.249 19.376 -6L2 H21 H H 0 30.908 177.318 19.821 -6L2 H22 H H 0 32.113 177.753 18.886 -6L2 H23 H H 0 27.626 177.760 15.592 -6L2 H24 H H 0 27.277 180.202 15.837 -6L2 H25 H H 0 26.923 184.240 19.366 -6L2 H26 H H 0 28.128 184.408 18.313 -6L2 H27 H H 0 28.883 185.074 20.196 +6L2 C8 C1 C CH3 0 8.690 0.640 0.295 +6L2 O2 O1 O O2 0 7.543 1.428 0.640 +6L2 C5 C2 C CH1 0 6.280 1.063 0.071 +6L2 C6 C3 C CH2 0 5.323 0.730 1.213 +6L2 C4 C4 C CH2 0 5.777 2.214 -0.807 +6L2 C3 C5 C CH2 0 4.248 2.297 -0.907 +6L2 C2 C6 C CH2 0 3.498 0.989 -0.578 +6L2 C1 C7 C CH1 0 3.868 0.449 0.808 +6L2 S1 S1 S S3 0 3.477 -1.321 0.961 +6L2 O1 O2 O O 0 4.302 -2.040 0.034 +6L2 O4 O3 O O 0 3.525 -1.669 2.352 +6L2 N5 N1 N NH1 0 1.918 -1.566 0.473 +6L2 C7 C8 C C 0 0.796 -1.044 1.042 +6L2 O8 O4 O O 0 0.875 -0.247 1.982 +6L2 C9 C9 C CR6 0 -0.528 -1.387 0.419 +6L2 C14 C10 C CR16 0 -1.562 -0.469 0.549 +6L2 C10 C11 C CR6 0 -0.806 -2.623 -0.200 +6L2 O3 O5 O O 0 0.250 -3.496 -0.270 +6L2 C20 C12 C CH3 0 0.306 -4.820 -0.811 +6L2 C11 C13 C CR16 0 -2.068 -2.875 -0.726 +6L2 C12 C14 C CR6 0 -3.091 -1.929 -0.614 +6L2 O5 O6 O O 0 -4.366 -2.087 -1.102 +6L2 C15 C15 C CH3 0 -4.818 -3.271 -1.774 +6L2 C13 C16 C CR6 0 -2.849 -0.711 0.051 +6L2 C16 C17 C CR5 0 -3.882 0.353 0.170 +6L2 S20 S2 S S2 0 -5.580 0.038 0.229 +6L2 C17 C18 C CR15 0 -3.692 1.721 0.364 +6L2 C18 C19 C CR15 0 -4.878 2.462 0.478 +6L2 C19 C20 C CR5 0 -6.017 1.694 0.429 +6L2 C21 C21 C CSP 0 -7.373 2.129 0.522 +6L2 C22 C22 C CSP 0 -8.500 2.525 0.587 +6L2 C23 C23 C CH2 0 -9.871 3.033 0.659 +6L2 O24 O7 O OH1 0 -9.886 4.437 0.679 +6L2 H1 H1 H H 0 9.469 0.994 0.747 +6L2 H2 H2 H H 0 8.840 0.675 -0.663 +6L2 H3 H3 H H 0 8.556 -0.280 0.573 +6L2 H4 H4 H H 0 6.392 0.247 -0.495 +6L2 H5 H5 H H 0 5.677 -0.052 1.687 +6L2 H6 H6 H H 0 5.332 1.476 1.849 +6L2 H7 H7 H H 0 6.120 3.068 -0.444 +6L2 H8 H8 H H 0 6.152 2.110 -1.716 +6L2 H9 H9 H H 0 3.929 3.005 -0.304 +6L2 H10 H10 H H 0 4.011 2.567 -1.821 +6L2 H11 H11 H H 0 2.531 1.159 -0.607 +6L2 H12 H12 H H 0 3.702 0.312 -1.261 +6L2 H13 H13 H H 0 3.282 0.904 1.471 +6L2 H14 H14 H H 0 1.855 -2.077 -0.229 +6L2 H15 H15 H H 0 -1.387 0.352 0.979 +6L2 H16 H16 H H 0 -0.328 -5.387 -0.343 +6L2 H17 H17 H H 0 1.203 -5.177 -0.700 +6L2 H18 H18 H H 0 0.083 -4.793 -1.755 +6L2 H19 H19 H H 0 -2.237 -3.698 -1.159 +6L2 H20 H20 H H 0 -4.286 -3.415 -2.574 +6L2 H21 H21 H H 0 -5.750 -3.163 -2.022 +6L2 H22 H22 H H 0 -4.729 -4.036 -1.182 +6L2 H23 H23 H H 0 -2.838 2.124 0.369 +6L2 H24 H24 H H 0 -4.901 3.397 0.588 +6L2 H25 H25 H H 0 -10.310 2.687 1.477 +6L2 H26 H26 H H 0 -10.385 2.709 -0.124 +6L2 H27 H27 H H 0 -10.695 4.680 0.720 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6L2 C8 C(OC[6])(H)3 +6L2 O2 O(C[6]C[6]2H)(CH3) +6L2 C5 C[6](C[6]C[6]HH)2(OC)(H){1|C<4>,1|S<4>,3|H<1>} +6L2 C6 C[6](C[6]C[6]HO)(C[6]C[6]HS)(H)2{1|C<4>,4|H<1>} +6L2 C4 C[6](C[6]C[6]HH)(C[6]C[6]HO)(H)2{1|C<4>,4|H<1>} +6L2 C3 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|O<2>,1|S<4>,2|H<1>} +6L2 C2 C[6](C[6]C[6]HH)(C[6]C[6]HS)(H)2{1|C<4>,4|H<1>} +6L2 C1 C[6](C[6]C[6]HH)2(SNOO)(H){1|C<4>,1|O<2>,3|H<1>} +6L2 S1 S(C[6]C[6]2H)(NCH)(O)2 +6L2 O1 O(SC[6]NO) +6L2 O4 O(SC[6]NO) +6L2 N5 N(SC[6]OO)(CC[6a]O)(H) +6L2 C7 C(C[6a]C[6a]2)(NHS)(O) +6L2 O8 O(CC[6a]N) +6L2 C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CNO){1|H<1>,2|C<3>} +6L2 C14 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|S<2>,2|C<3>,2|O<2>} +6L2 C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,1|H<1>,1|O<2>} +6L2 O3 O(C[6a]C[6a]2)(CH3) +6L2 C20 C(OC[6a])(H)3 +6L2 C11 C[6a](C[6a]C[6a]O)2(H){3|C<3>} +6L2 C12 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(OC){1|H<1>,1|O<2>,1|S<2>,2|C<3>} +6L2 O5 O(C[6a]C[6a]2)(CH3) +6L2 C15 C(OC[6a])(H)3 +6L2 C13 C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|H<1>,4|C<3>} +6L2 C16 C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<2>,1|O<2>,2|C<3>,2|H<1>} +6L2 S20 S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>} +6L2 C17 C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<2>,2|C<3>} +6L2 C18 C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>} +6L2 C19 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<3>,1|H<1>} +6L2 C21 C(C[5a]C[5a]S[5a])(CC) +6L2 C22 C(CC[5a])(CHHO) +6L2 C23 C(CC)(OH)(H)2 +6L2 O24 O(CCHH)(H) +6L2 H1 H(CHHO) +6L2 H2 H(CHHO) +6L2 H3 H(CHHO) +6L2 H4 H(C[6]C[6]2O) +6L2 H5 H(C[6]C[6]2H) +6L2 H6 H(C[6]C[6]2H) +6L2 H7 H(C[6]C[6]2H) +6L2 H8 H(C[6]C[6]2H) +6L2 H9 H(C[6]C[6]2H) +6L2 H10 H(C[6]C[6]2H) +6L2 H11 H(C[6]C[6]2H) +6L2 H12 H(C[6]C[6]2H) +6L2 H13 H(C[6]C[6]2S) +6L2 H14 H(NCS) +6L2 H15 H(C[6a]C[6a]2) +6L2 H16 H(CHHO) +6L2 H17 H(CHHO) +6L2 H18 H(CHHO) +6L2 H19 H(C[6a]C[6a]2) +6L2 H20 H(CHHO) +6L2 H21 H(CHHO) +6L2 H22 H(CHHO) +6L2 H23 H(C[5a]C[5a]2) +6L2 H24 H(C[5a]C[5a]2) +6L2 H25 H(CCHO) +6L2 H26 H(CCHO) +6L2 H27 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6L2 C17 C18 SINGLE y 1.401 0.0152 1.401 0.0152 -6L2 C18 C19 DOUBLE y 1.385 0.0125 1.385 0.0125 -6L2 C16 C17 DOUBLE y 1.363 0.0200 1.363 0.0200 -6L2 S1 O1 DOUBLE n 1.431 0.0100 1.431 0.0100 -6L2 C19 C21 SINGLE n 1.425 0.0114 1.425 0.0114 -6L2 S20 C19 SINGLE y 1.695 0.0200 1.695 0.0200 -6L2 C21 C22 TRIPLE n 1.192 0.0100 1.192 0.0100 -6L2 C7 O8 DOUBLE n 1.210 0.0100 1.210 0.0100 -6L2 C22 C23 SINGLE n 1.464 0.0100 1.464 0.0100 -6L2 C23 O24 SINGLE n 1.417 0.0200 1.417 0.0200 -6L2 C13 C16 SINGLE n 1.464 0.0100 1.464 0.0100 -6L2 C16 S20 SINGLE y 1.695 0.0200 1.695 0.0200 -6L2 C14 C13 DOUBLE y 1.388 0.0100 1.388 0.0100 -6L2 C9 C14 SINGLE y 1.388 0.0100 1.388 0.0100 -6L2 C7 C9 SINGLE n 1.490 0.0105 1.490 0.0105 -6L2 N5 C7 SINGLE n 1.343 0.0186 1.343 0.0186 -6L2 C12 C13 SINGLE y 1.404 0.0100 1.404 0.0100 -6L2 S1 N5 SINGLE n 1.643 0.0194 1.643 0.0194 -6L2 S1 O4 DOUBLE n 1.431 0.0100 1.431 0.0100 -6L2 C1 S1 SINGLE n 1.816 0.0200 1.816 0.0200 -6L2 C9 C10 DOUBLE y 1.405 0.0100 1.405 0.0100 -6L2 C2 C1 SINGLE n 1.524 0.0110 1.524 0.0110 -6L2 C3 C2 SINGLE n 1.527 0.0100 1.527 0.0100 -6L2 C12 O5 SINGLE n 1.365 0.0100 1.365 0.0100 -6L2 C11 C12 DOUBLE y 1.389 0.0100 1.389 0.0100 -6L2 C10 C11 SINGLE y 1.386 0.0104 1.386 0.0104 -6L2 C10 O3 SINGLE n 1.365 0.0100 1.365 0.0100 -6L2 C6 C1 SINGLE n 1.524 0.0110 1.524 0.0110 -6L2 O5 C15 SINGLE n 1.424 0.0117 1.424 0.0117 -6L2 O3 C20 SINGLE n 1.424 0.0117 1.424 0.0117 -6L2 C4 C3 SINGLE n 1.525 0.0100 1.525 0.0100 -6L2 C5 C6 SINGLE n 1.523 0.0101 1.523 0.0101 -6L2 C5 C4 SINGLE n 1.524 0.0100 1.524 0.0100 -6L2 O2 C5 SINGLE n 1.418 0.0145 1.418 0.0145 -6L2 C8 O2 SINGLE n 1.422 0.0156 1.422 0.0156 -6L2 C8 H1 SINGLE n 1.089 0.0100 0.971 0.0146 -6L2 C8 H2 SINGLE n 1.089 0.0100 0.971 0.0146 -6L2 C8 H3 SINGLE n 1.089 0.0100 0.971 0.0146 -6L2 C5 H4 SINGLE n 1.089 0.0100 0.997 0.0100 -6L2 C6 H5 SINGLE n 1.089 0.0100 0.981 0.0147 -6L2 C6 H6 SINGLE n 1.089 0.0100 0.981 0.0147 -6L2 C4 H7 SINGLE n 1.089 0.0100 0.980 0.0106 -6L2 C4 H8 SINGLE n 1.089 0.0100 0.980 0.0106 -6L2 C3 H9 SINGLE n 1.089 0.0100 0.981 0.0141 -6L2 C3 H10 SINGLE n 1.089 0.0100 0.981 0.0141 -6L2 C2 H11 SINGLE n 1.089 0.0100 0.985 0.0109 -6L2 C2 H12 SINGLE n 1.089 0.0100 0.985 0.0109 -6L2 C1 H13 SINGLE n 1.089 0.0100 0.988 0.0163 -6L2 N5 H14 SINGLE n 1.016 0.0100 0.872 0.0200 -6L2 C14 H15 SINGLE n 1.082 0.0130 0.935 0.0100 -6L2 C20 H16 SINGLE n 1.089 0.0100 0.971 0.0157 -6L2 C20 H17 SINGLE n 1.089 0.0100 0.971 0.0157 -6L2 C20 H18 SINGLE n 1.089 0.0100 0.971 0.0157 -6L2 C11 H19 SINGLE n 1.082 0.0130 0.950 0.0100 -6L2 C15 H20 SINGLE n 1.089 0.0100 0.971 0.0157 -6L2 C15 H21 SINGLE n 1.089 0.0100 0.971 0.0157 -6L2 C15 H22 SINGLE n 1.089 0.0100 0.971 0.0157 -6L2 C17 H23 SINGLE n 1.082 0.0130 0.942 0.0154 -6L2 C18 H24 SINGLE n 1.082 0.0130 0.944 0.0130 -6L2 C23 H25 SINGLE n 1.089 0.0100 0.990 0.0100 -6L2 C23 H26 SINGLE n 1.089 0.0100 0.990 0.0100 -6L2 O24 H27 SINGLE n 0.970 0.0120 0.848 0.0200 +6L2 C17 C18 SINGLE y 1.401 0.0100 1.401 0.0100 +6L2 C18 C19 DOUBLE y 1.374 0.0200 1.374 0.0200 +6L2 C16 C17 DOUBLE y 1.373 0.0200 1.373 0.0200 +6L2 S1 O1 DOUBLE n 1.435 0.0100 1.435 0.0100 +6L2 C19 C21 SINGLE n 1.427 0.0100 1.427 0.0100 +6L2 S20 C19 SINGLE y 1.728 0.0100 1.728 0.0100 +6L2 C21 C22 TRIPLE n 1.196 0.0100 1.196 0.0100 +6L2 C7 O8 DOUBLE n 1.230 0.0143 1.230 0.0143 +6L2 C22 C23 SINGLE n 1.464 0.0100 1.464 0.0100 +6L2 C23 O24 SINGLE n 1.404 0.0200 1.404 0.0200 +6L2 C13 C16 SINGLE n 1.477 0.0100 1.477 0.0100 +6L2 C16 S20 SINGLE y 1.727 0.0100 1.727 0.0100 +6L2 C14 C13 DOUBLE y 1.398 0.0108 1.398 0.0108 +6L2 C9 C14 SINGLE y 1.388 0.0133 1.388 0.0133 +6L2 C7 C9 SINGLE n 1.494 0.0105 1.494 0.0105 +6L2 N5 C7 SINGLE n 1.344 0.0170 1.344 0.0170 +6L2 C12 C13 SINGLE y 1.400 0.0100 1.400 0.0100 +6L2 S1 N5 SINGLE n 1.641 0.0200 1.641 0.0200 +6L2 S1 O4 DOUBLE n 1.435 0.0100 1.435 0.0100 +6L2 C1 S1 SINGLE n 1.805 0.0200 1.805 0.0200 +6L2 C9 C10 DOUBLE y 1.409 0.0100 1.409 0.0100 +6L2 C2 C1 SINGLE n 1.525 0.0100 1.525 0.0100 +6L2 C3 C2 SINGLE n 1.530 0.0135 1.530 0.0135 +6L2 C12 O5 SINGLE n 1.365 0.0100 1.365 0.0100 +6L2 C11 C12 DOUBLE y 1.388 0.0100 1.388 0.0100 +6L2 C10 C11 SINGLE y 1.386 0.0100 1.386 0.0100 +6L2 C10 O3 SINGLE n 1.365 0.0100 1.365 0.0100 +6L2 C6 C1 SINGLE n 1.527 0.0100 1.527 0.0100 +6L2 O5 C15 SINGLE n 1.424 0.0142 1.424 0.0142 +6L2 O3 C20 SINGLE n 1.424 0.0142 1.424 0.0142 +6L2 C4 C3 SINGLE n 1.525 0.0100 1.525 0.0100 +6L2 C5 C6 SINGLE n 1.521 0.0100 1.521 0.0100 +6L2 C5 C4 SINGLE n 1.524 0.0100 1.524 0.0100 +6L2 O2 C5 SINGLE n 1.421 0.0129 1.421 0.0129 +6L2 C8 O2 SINGLE n 1.419 0.0153 1.419 0.0153 +6L2 C8 H1 SINGLE n 1.092 0.0100 0.968 0.0164 +6L2 C8 H2 SINGLE n 1.092 0.0100 0.968 0.0164 +6L2 C8 H3 SINGLE n 1.092 0.0100 0.968 0.0164 +6L2 C5 H4 SINGLE n 1.092 0.0100 0.999 0.0100 +6L2 C6 H5 SINGLE n 1.092 0.0100 0.980 0.0125 +6L2 C6 H6 SINGLE n 1.092 0.0100 0.980 0.0125 +6L2 C4 H7 SINGLE n 1.092 0.0100 0.989 0.0200 +6L2 C4 H8 SINGLE n 1.092 0.0100 0.989 0.0200 +6L2 C3 H9 SINGLE n 1.092 0.0100 0.982 0.0146 +6L2 C3 H10 SINGLE n 1.092 0.0100 0.982 0.0146 +6L2 C2 H11 SINGLE n 1.092 0.0100 0.982 0.0108 +6L2 C2 H12 SINGLE n 1.092 0.0100 0.982 0.0108 +6L2 C1 H13 SINGLE n 1.092 0.0100 0.995 0.0100 +6L2 N5 H14 SINGLE n 1.013 0.0120 0.871 0.0200 +6L2 C14 H15 SINGLE n 1.085 0.0150 0.946 0.0200 +6L2 C20 H16 SINGLE n 1.092 0.0100 0.971 0.0159 +6L2 C20 H17 SINGLE n 1.092 0.0100 0.971 0.0159 +6L2 C20 H18 SINGLE n 1.092 0.0100 0.971 0.0159 +6L2 C11 H19 SINGLE n 1.085 0.0150 0.947 0.0100 +6L2 C15 H20 SINGLE n 1.092 0.0100 0.971 0.0159 +6L2 C15 H21 SINGLE n 1.092 0.0100 0.971 0.0159 +6L2 C15 H22 SINGLE n 1.092 0.0100 0.971 0.0159 +6L2 C17 H23 SINGLE n 1.085 0.0150 0.944 0.0200 +6L2 C18 H24 SINGLE n 1.085 0.0150 0.941 0.0165 +6L2 C23 H25 SINGLE n 1.092 0.0100 0.991 0.0199 +6L2 C23 H26 SINGLE n 1.092 0.0100 0.991 0.0199 +6L2 O24 H27 SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -160,115 +226,116 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6L2 O2 C8 H1 109.431 1.50 -6L2 O2 C8 H2 109.431 1.50 -6L2 O2 C8 H3 109.431 1.50 -6L2 H1 C8 H2 109.450 1.50 -6L2 H1 C8 H3 109.450 1.50 -6L2 H2 C8 H3 109.450 1.50 -6L2 C5 O2 C8 114.515 1.50 -6L2 C6 C5 C4 110.953 1.50 -6L2 C6 C5 O2 110.189 2.93 -6L2 C6 C5 H4 109.129 1.50 -6L2 C4 C5 O2 110.189 2.93 -6L2 C4 C5 H4 109.775 1.50 -6L2 O2 C5 H4 108.883 1.50 -6L2 C1 C6 C5 112.632 1.50 -6L2 C1 C6 H5 109.724 1.50 -6L2 C1 C6 H6 109.724 1.50 -6L2 C5 C6 H5 109.270 1.50 -6L2 C5 C6 H6 109.270 1.50 -6L2 H5 C6 H6 108.019 1.50 -6L2 C3 C4 C5 111.244 1.50 -6L2 C3 C4 H7 109.437 1.50 -6L2 C3 C4 H8 109.437 1.50 -6L2 C5 C4 H7 109.387 1.50 -6L2 C5 C4 H8 109.387 1.50 -6L2 H7 C4 H8 108.174 1.50 -6L2 C2 C3 C4 111.169 1.50 -6L2 C2 C3 H9 109.258 1.50 -6L2 C2 C3 H10 109.258 1.50 -6L2 C4 C3 H9 109.371 1.50 -6L2 C4 C3 H10 109.371 1.50 -6L2 H9 C3 H10 108.036 1.50 -6L2 C1 C2 C3 109.743 1.50 -6L2 C1 C2 H11 109.724 1.50 -6L2 C1 C2 H12 109.724 1.50 -6L2 C3 C2 H11 109.584 1.50 -6L2 C3 C2 H12 109.584 1.50 -6L2 H11 C2 H12 108.076 1.50 -6L2 S1 C1 C2 109.834 2.67 -6L2 S1 C1 C6 109.834 2.67 -6L2 S1 C1 H13 104.903 2.87 -6L2 C2 C1 C6 111.592 1.50 -6L2 C2 C1 H13 107.800 1.50 -6L2 C6 C1 H13 107.800 1.50 -6L2 O1 S1 N5 106.847 2.16 -6L2 O1 S1 O4 119.240 1.50 -6L2 O1 S1 C1 109.018 1.50 -6L2 N5 S1 O4 106.847 2.16 -6L2 N5 S1 C1 109.471 3.00 -6L2 O4 S1 C1 109.018 1.50 -6L2 C7 N5 S1 121.813 2.63 -6L2 C7 N5 H14 121.063 3.00 -6L2 S1 N5 H14 117.125 2.40 -6L2 O8 C7 C9 121.714 1.50 -6L2 O8 C7 N5 121.515 1.50 -6L2 C9 C7 N5 116.771 1.50 -6L2 C14 C9 C7 118.313 2.89 -6L2 C14 C9 C10 119.577 1.50 -6L2 C7 C9 C10 122.110 3.00 -6L2 C13 C14 C9 120.561 1.50 -6L2 C13 C14 H15 119.745 1.50 -6L2 C9 C14 H15 119.694 1.50 -6L2 C9 C10 C11 120.425 1.50 -6L2 C9 C10 O3 116.989 1.50 -6L2 C11 C10 O3 122.586 1.50 -6L2 C10 O3 C20 118.009 1.50 -6L2 O3 C20 H16 109.428 1.50 -6L2 O3 C20 H17 109.428 1.50 -6L2 O3 C20 H18 109.428 1.50 -6L2 H16 C20 H17 109.509 1.50 -6L2 H16 C20 H18 109.509 1.50 -6L2 H17 C20 H18 109.509 1.50 -6L2 C12 C11 C10 119.802 1.50 -6L2 C12 C11 H19 120.103 1.50 -6L2 C10 C11 H19 120.096 1.50 -6L2 C13 C12 O5 116.527 1.92 -6L2 C13 C12 C11 120.488 1.50 -6L2 O5 C12 C11 122.985 1.50 -6L2 C12 O5 C15 117.877 1.50 -6L2 O5 C15 H20 109.428 1.50 -6L2 O5 C15 H21 109.428 1.50 -6L2 O5 C15 H22 109.428 1.50 -6L2 H20 C15 H21 109.509 1.50 -6L2 H20 C15 H22 109.509 1.50 -6L2 H21 C15 H22 109.509 1.50 -6L2 C16 C13 C14 120.201 1.61 -6L2 C16 C13 C12 120.652 1.80 -6L2 C14 C13 C12 119.147 1.50 -6L2 C17 C16 C13 131.062 2.36 -6L2 C17 C16 S20 108.391 3.00 -6L2 C13 C16 S20 120.547 3.00 -6L2 C19 S20 C16 108.391 3.00 -6L2 C18 C17 C16 107.565 1.50 -6L2 C18 C17 H23 125.833 1.50 -6L2 C16 C17 H23 126.602 1.50 -6L2 C17 C18 C19 107.262 1.50 -6L2 C17 C18 H24 125.468 1.50 -6L2 C19 C18 H24 127.270 2.63 -6L2 C18 C19 C21 130.597 1.50 -6L2 C18 C19 S20 108.391 3.00 -6L2 C21 C19 S20 121.012 3.00 -6L2 C19 C21 C22 177.524 1.50 -6L2 C21 C22 C23 180.000 3.00 -6L2 C22 C23 O24 109.984 1.89 -6L2 C22 C23 H25 109.370 1.50 -6L2 C22 C23 H26 109.370 1.50 -6L2 O24 C23 H25 109.175 1.50 -6L2 O24 C23 H26 109.175 1.50 -6L2 H25 C23 H26 108.291 1.50 -6L2 C23 O24 H27 109.016 3.00 +6L2 O2 C8 H1 109.460 1.50 +6L2 O2 C8 H2 109.460 1.50 +6L2 O2 C8 H3 109.460 1.50 +6L2 H1 C8 H2 109.453 2.81 +6L2 H1 C8 H3 109.453 2.81 +6L2 H2 C8 H3 109.453 2.81 +6L2 C5 O2 C8 114.929 1.50 +6L2 C6 C5 C4 110.782 1.50 +6L2 C6 C5 O2 110.436 3.00 +6L2 C6 C5 H4 109.090 1.50 +6L2 C4 C5 O2 110.436 3.00 +6L2 C4 C5 H4 109.716 1.50 +6L2 O2 C5 H4 109.221 1.50 +6L2 C1 C6 C5 112.288 3.00 +6L2 C1 C6 H5 109.643 1.50 +6L2 C1 C6 H6 109.643 1.50 +6L2 C5 C6 H5 109.270 1.50 +6L2 C5 C6 H6 109.270 1.50 +6L2 H5 C6 H6 108.004 1.50 +6L2 C3 C4 C5 109.977 1.50 +6L2 C3 C4 H7 109.474 1.50 +6L2 C3 C4 H8 109.474 1.50 +6L2 C5 C4 H7 109.392 1.50 +6L2 C5 C4 H8 109.392 1.50 +6L2 H7 C4 H8 108.159 1.99 +6L2 C2 C3 C4 111.225 1.74 +6L2 C2 C3 H9 109.279 1.50 +6L2 C2 C3 H10 109.279 1.50 +6L2 C4 C3 H9 109.375 1.50 +6L2 C4 C3 H10 109.375 1.50 +6L2 H9 C3 H10 108.037 1.50 +6L2 C1 C2 C3 110.065 1.50 +6L2 C1 C2 H11 109.643 1.50 +6L2 C1 C2 H12 109.643 1.50 +6L2 C3 C2 H11 109.630 1.50 +6L2 C3 C2 H12 109.630 1.50 +6L2 H11 C2 H12 108.216 1.50 +6L2 S1 C1 C2 110.795 2.41 +6L2 S1 C1 C6 110.795 2.41 +6L2 S1 C1 H13 106.289 3.00 +6L2 C2 C1 C6 111.567 1.50 +6L2 C2 C1 H13 107.779 1.77 +6L2 C6 C1 H13 107.779 1.77 +6L2 O1 S1 N5 106.768 3.00 +6L2 O1 S1 O4 119.227 1.50 +6L2 O1 S1 C1 108.445 1.74 +6L2 N5 S1 O4 106.768 3.00 +6L2 N5 S1 C1 107.453 1.50 +6L2 O4 S1 C1 108.445 1.74 +6L2 C7 N5 S1 123.787 3.00 +6L2 C7 N5 H14 121.180 3.00 +6L2 S1 N5 H14 115.033 1.88 +6L2 O8 C7 C9 121.679 1.80 +6L2 O8 C7 N5 121.605 1.50 +6L2 C9 C7 N5 116.716 1.52 +6L2 C14 C9 C7 118.438 3.00 +6L2 C14 C9 C10 119.453 1.50 +6L2 C7 C9 C10 122.109 3.00 +6L2 C13 C14 C9 121.283 1.50 +6L2 C13 C14 H15 119.366 1.50 +6L2 C9 C14 H15 119.350 1.50 +6L2 C9 C10 C11 120.700 1.50 +6L2 C9 C10 O3 116.785 1.50 +6L2 C11 C10 O3 122.515 1.50 +6L2 C10 O3 C20 117.934 2.75 +6L2 O3 C20 H16 109.437 1.50 +6L2 O3 C20 H17 109.437 1.50 +6L2 O3 C20 H18 109.437 1.50 +6L2 H16 C20 H17 109.501 1.55 +6L2 H16 C20 H18 109.501 1.55 +6L2 H17 C20 H18 109.501 1.55 +6L2 C12 C11 C10 119.582 1.50 +6L2 C12 C11 H19 120.074 1.50 +6L2 C10 C11 H19 120.345 1.50 +6L2 C13 C12 O5 116.458 1.50 +6L2 C13 C12 C11 120.287 1.50 +6L2 O5 C12 C11 123.255 1.50 +6L2 C12 O5 C15 117.888 1.50 +6L2 O5 C15 H20 109.437 1.50 +6L2 O5 C15 H21 109.437 1.50 +6L2 O5 C15 H22 109.437 1.50 +6L2 H20 C15 H21 109.501 1.55 +6L2 H20 C15 H22 109.501 1.55 +6L2 H21 C15 H22 109.501 1.55 +6L2 C16 C13 C14 120.239 1.50 +6L2 C16 C13 C12 121.066 1.50 +6L2 C14 C13 C12 118.695 1.50 +6L2 C17 C16 C13 128.634 1.50 +6L2 C17 C16 S20 110.325 1.50 +6L2 C13 C16 S20 121.041 2.16 +6L2 C19 S20 C16 96.174 1.50 +6L2 C18 C17 C16 112.976 1.50 +6L2 C18 C17 H23 123.483 1.50 +6L2 C16 C17 H23 123.541 1.92 +6L2 C17 C18 C19 110.862 3.00 +6L2 C17 C18 H24 124.683 1.50 +6L2 C19 C18 H24 124.455 2.02 +6L2 C18 C19 C21 128.849 3.00 +6L2 C18 C19 S20 109.662 1.50 +6L2 C21 C19 S20 121.488 3.00 +6L2 C19 C21 C22 180.000 3.00 +6L2 C21 C22 C23 180.000 3.00 +6L2 C22 C23 O24 110.212 3.00 +6L2 C22 C23 H25 109.299 1.50 +6L2 C22 C23 H26 109.299 1.50 +6L2 O24 C23 H25 109.176 1.65 +6L2 O24 C23 H26 109.176 1.65 +6L2 H25 C23 H26 107.686 1.50 +6L2 C23 O24 H27 107.298 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -279,38 +346,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6L2 sp3_sp3_81 H1 C8 O2 C5 180.000 10.0 3 -6L2 sp2_sp2_11 O8 C7 N5 S1 0.000 5.0 2 -6L2 sp2_sp2_7 O8 C7 C9 C14 0.000 5.0 2 -6L2 const_sp2_sp2_2 C13 C14 C9 C7 180.000 5.0 2 -6L2 const_40 O3 C10 C9 C7 0.000 10.0 2 -6L2 const_sp2_sp2_7 C16 C13 C14 C9 180.000 5.0 2 -6L2 sp2_sp2_15 C9 C10 O3 C20 180.000 5.0 2 -6L2 const_19 O3 C10 C11 C12 180.000 10.0 2 -6L2 sp3_sp3_66 H16 C20 O3 C10 -60.000 10.0 3 -6L2 const_14 C10 C11 C12 O5 180.000 10.0 2 -6L2 sp3_sp3_78 C6 C5 O2 C8 180.000 10.0 3 -6L2 sp2_sp2_13 C13 C12 O5 C15 180.000 5.0 2 -6L2 const_12 O5 C12 C13 C16 0.000 10.0 2 -6L2 sp3_sp3_62 H20 C15 O5 C12 -60.000 10.0 3 -6L2 sp2_sp2_1 C14 C13 C16 C17 180.000 5.0 2 -6L2 const_35 C17 C16 S20 C19 0.000 10.0 2 -6L2 const_23 C13 C16 C17 C18 180.000 10.0 2 -6L2 const_34 C21 C19 S20 C16 180.000 10.0 2 -6L2 const_25 C16 C17 C18 C19 0.000 10.0 2 -6L2 const_30 C17 C18 C19 C21 180.000 10.0 2 -6L2 other_tor_1 C22 C21 C19 C18 90.000 10.0 1 -6L2 other_tor_3 C19 C21 C22 C23 180.000 10.0 1 -6L2 sp3_sp3_4 O2 C5 C6 C1 -60.000 10.0 3 -6L2 sp3_sp3_70 C3 C4 C5 O2 -60.000 10.0 3 -6L2 sp3_sp3_46 C21 C22 C23 O24 180.000 10.0 3 -6L2 sp3_sp3_49 C22 C23 O24 H27 180.000 10.0 3 -6L2 sp3_sp3_13 S1 C1 C6 C5 180.000 10.0 3 -6L2 sp3_sp3_37 C2 C3 C4 C5 60.000 10.0 3 -6L2 sp3_sp3_28 C1 C2 C3 C4 -60.000 10.0 3 -6L2 sp3_sp3_22 S1 C1 C2 C3 -60.000 10.0 3 -6L2 sp3_sp3_52 C2 C1 S1 O1 180.000 10.0 3 -6L2 sp2_sp3_2 C7 N5 S1 O1 120.000 10.0 6 +6L2 sp3_sp3_1 H1 C8 O2 C5 180.000 10.0 3 +6L2 sp2_sp2_1 O8 C7 N5 S1 0.000 5.0 2 +6L2 sp2_sp2_2 O8 C7 C9 C14 0.000 5.0 2 +6L2 const_0 C13 C14 C9 C7 180.000 0.0 1 +6L2 const_1 O3 C10 C9 C7 0.000 0.0 1 +6L2 const_2 C16 C13 C14 C9 180.000 0.0 1 +6L2 sp2_sp2_3 C9 C10 O3 C20 180.000 5.0 2 +6L2 const_3 O3 C10 C11 C12 180.000 0.0 1 +6L2 sp2_sp3_1 H16 C20 O3 C10 -60.000 20.0 3 +6L2 const_4 C10 C11 C12 O5 180.000 0.0 1 +6L2 sp3_sp3_2 C6 C5 O2 C8 180.000 10.0 3 +6L2 sp2_sp2_4 C13 C12 O5 C15 180.000 5.0 2 +6L2 const_5 O5 C12 C13 C16 0.000 0.0 1 +6L2 sp2_sp3_2 H20 C15 O5 C12 -60.000 20.0 3 +6L2 sp2_sp2_5 C14 C13 C16 C17 180.000 5.0 2 +6L2 const_6 C17 C16 S20 C19 0.000 0.0 1 +6L2 const_7 C13 C16 C17 C18 180.000 0.0 1 +6L2 const_8 C21 C19 S20 C16 180.000 0.0 1 +6L2 const_9 C16 C17 C18 C19 0.000 0.0 1 +6L2 const_10 C17 C18 C19 C21 180.000 0.0 1 +6L2 sp3_sp3_3 O2 C5 C6 C1 -60.000 10.0 3 +6L2 sp3_sp3_4 C3 C4 C5 O2 -60.000 10.0 3 +6L2 sp3_sp3_5 C22 C23 O24 H27 180.000 10.0 3 +6L2 sp3_sp3_6 S1 C1 C6 C5 180.000 10.0 3 +6L2 sp3_sp3_7 C2 C3 C4 C5 60.000 10.0 3 +6L2 sp3_sp3_8 C1 C2 C3 C4 -60.000 10.0 3 +6L2 sp3_sp3_9 S1 C1 C2 C3 -60.000 10.0 3 +6L2 sp3_sp3_10 C2 C1 S1 O1 180.000 10.0 3 +6L2 sp2_sp3_3 C7 N5 S1 O1 120.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -319,62 +384,88 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -6L2 chir_1 C5 O2 C6 C4 negative -6L2 chir_2 C1 S1 C6 C2 negative -6L2 chir_3 S1 O1 O4 N5 both +6L2 chir_1 C5 O2 C6 C4 negative +6L2 chir_2 C1 S1 C6 C2 negative +6L2 chir_3 S1 O1 O4 N5 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -6L2 plan-1 C10 0.020 -6L2 plan-1 C11 0.020 -6L2 plan-1 C12 0.020 -6L2 plan-1 C13 0.020 -6L2 plan-1 C14 0.020 -6L2 plan-1 C16 0.020 -6L2 plan-1 C7 0.020 -6L2 plan-1 C9 0.020 -6L2 plan-1 H15 0.020 -6L2 plan-1 H19 0.020 -6L2 plan-1 O3 0.020 -6L2 plan-1 O5 0.020 -6L2 plan-2 C13 0.020 -6L2 plan-2 C16 0.020 -6L2 plan-2 C17 0.020 -6L2 plan-2 C18 0.020 -6L2 plan-2 C19 0.020 -6L2 plan-2 C21 0.020 -6L2 plan-2 H23 0.020 -6L2 plan-2 H24 0.020 -6L2 plan-2 S20 0.020 -6L2 plan-3 C7 0.020 -6L2 plan-3 H14 0.020 -6L2 plan-3 N5 0.020 -6L2 plan-3 S1 0.020 -6L2 plan-4 C7 0.020 -6L2 plan-4 C9 0.020 -6L2 plan-4 N5 0.020 -6L2 plan-4 O8 0.020 +6L2 plan-1 C10 0.020 +6L2 plan-1 C11 0.020 +6L2 plan-1 C12 0.020 +6L2 plan-1 C13 0.020 +6L2 plan-1 C14 0.020 +6L2 plan-1 C16 0.020 +6L2 plan-1 C7 0.020 +6L2 plan-1 C9 0.020 +6L2 plan-1 H15 0.020 +6L2 plan-1 H19 0.020 +6L2 plan-1 O3 0.020 +6L2 plan-1 O5 0.020 +6L2 plan-2 C13 0.020 +6L2 plan-2 C16 0.020 +6L2 plan-2 C17 0.020 +6L2 plan-2 C18 0.020 +6L2 plan-2 C19 0.020 +6L2 plan-2 C21 0.020 +6L2 plan-2 H23 0.020 +6L2 plan-2 H24 0.020 +6L2 plan-2 S20 0.020 +6L2 plan-3 C7 0.020 +6L2 plan-3 H14 0.020 +6L2 plan-3 N5 0.020 +6L2 plan-3 S1 0.020 +6L2 plan-4 C7 0.020 +6L2 plan-4 C9 0.020 +6L2 plan-4 N5 0.020 +6L2 plan-4 O8 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6L2 ring-1 C9 YES +6L2 ring-1 C14 YES +6L2 ring-1 C10 YES +6L2 ring-1 C11 YES +6L2 ring-1 C12 YES +6L2 ring-1 C13 YES +6L2 ring-2 C16 YES +6L2 ring-2 S20 YES +6L2 ring-2 C17 YES +6L2 ring-2 C18 YES +6L2 ring-2 C19 YES +6L2 ring-3 C5 NO +6L2 ring-3 C6 NO +6L2 ring-3 C4 NO +6L2 ring-3 C3 NO +6L2 ring-3 C2 NO +6L2 ring-3 C1 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -6L2 SMILES ACDLabs 12.01 COC1CC(CCC1)S(NC(c2c(cc(OC)c(c2)c3sc(cc3)C#CCO)OC)=O)(=O)=O -6L2 InChI InChI 1.03 InChI=1S/C23H27NO7S2/c1-29-15-6-4-8-17(12-15)33(27,28)24-23(26)19-13-18(20(30-2)14-21(19)31-3)22-10-9-16(32-22)7-5-11-25/h9-10,13-15,17,25H,4,6,8,11-12H2,1-3H3,(H,24,26)/t15-,17-/m1/s1 -6L2 InChIKey InChI 1.03 COCQFOUTOAHOEQ-NVXWUHKLSA-N -6L2 SMILES_CANONICAL CACTVS 3.385 CO[C@@H]1CCC[C@H](C1)[S](=O)(=O)NC(=O)c2cc(c(OC)cc2OC)c3sc(cc3)C#CCO -6L2 SMILES CACTVS 3.385 CO[CH]1CCC[CH](C1)[S](=O)(=O)NC(=O)c2cc(c(OC)cc2OC)c3sc(cc3)C#CCO -6L2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 COc1cc(c(cc1c2ccc(s2)C#CCO)C(=O)NS(=O)(=O)[C@@H]3CCC[C@H](C3)OC)OC -6L2 SMILES "OpenEye OEToolkits" 2.0.4 COc1cc(c(cc1c2ccc(s2)C#CCO)C(=O)NS(=O)(=O)C3CCCC(C3)OC)OC +6L2 SMILES ACDLabs 12.01 "COC1CC(CCC1)S(NC(c2c(cc(OC)c(c2)c3sc(cc3)C#CCO)OC)=O)(=O)=O" +6L2 InChI InChI 1.03 "InChI=1S/C23H27NO7S2/c1-29-15-6-4-8-17(12-15)33(27,28)24-23(26)19-13-18(20(30-2)14-21(19)31-3)22-10-9-16(32-22)7-5-11-25/h9-10,13-15,17,25H,4,6,8,11-12H2,1-3H3,(H,24,26)/t15-,17-/m1/s1" +6L2 InChIKey InChI 1.03 COCQFOUTOAHOEQ-NVXWUHKLSA-N +6L2 SMILES_CANONICAL CACTVS 3.385 "CO[C@@H]1CCC[C@H](C1)[S](=O)(=O)NC(=O)c2cc(c(OC)cc2OC)c3sc(cc3)C#CCO" +6L2 SMILES CACTVS 3.385 "CO[CH]1CCC[CH](C1)[S](=O)(=O)NC(=O)c2cc(c(OC)cc2OC)c3sc(cc3)C#CCO" +6L2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "COc1cc(c(cc1c2ccc(s2)C#CCO)C(=O)NS(=O)(=O)[C@@H]3CCC[C@H](C3)OC)OC" +6L2 SMILES "OpenEye OEToolkits" 2.0.4 "COc1cc(c(cc1c2ccc(s2)C#CCO)C(=O)NS(=O)(=O)C3CCCC(C3)OC)OC" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6L2 acedrg 243 "dictionary generator" -6L2 acedrg_database 11 "data source" -6L2 rdkit 2017.03.2 "Chemoinformatics tool" -6L2 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6L2 acedrg 326 "dictionary generator" +6L2 acedrg_database 12 "data source" +6L2 rdkit 2023.03.3 "Chemoinformatics tool" +6L2 servalcat 0.4.120 'optimization tool' diff --git a/6/6LJ.cif b/6/6LJ.cif index b31811f7b..e02018f2b 100644 --- a/6/6LJ.cif +++ b/6/6LJ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,140 +7,201 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6LJ 6LJ 2-(4-{[3-(piperidin-1-yl)propyl]amino}quinolin-2-yl)benzonitrile NON-POLYMER 54 28 . -# +6LJ 6LJ "2-(4-{[3-(piperidin-1-yl)propyl]amino}quinolin-2-yl)benzonitrile" NON-POLYMER 54 28 . + data_comp_6LJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6LJ C24 C CH2 0 96.396 19.132 -9.902 -6LJ C23 C CH2 0 96.943 19.958 -8.753 -6LJ C22 C CH2 0 96.119 21.215 -8.538 -6LJ C12 C CR6 0 87.654 25.850 -11.030 -6LJ C5 C CR66 0 88.845 24.006 -7.350 -6LJ C2 C CR6 0 88.098 25.199 -9.767 -6LJ C1 C CR16 0 89.417 24.704 -9.615 -6LJ C4 C CR66 0 87.542 24.538 -7.592 -6LJ C6 C CR6 0 89.803 24.102 -8.416 -6LJ C7 C CR16 0 86.568 24.463 -6.570 -6LJ C8 C CR16 0 86.868 23.891 -5.366 -6LJ C25 C CH2 0 94.914 18.874 -9.708 -6LJ C26 C CH2 0 94.159 20.168 -9.469 -6LJ C27 C CSP 0 87.804 23.726 -12.340 -6LJ C9 C CR16 0 88.148 23.365 -5.120 -6LJ C10 C CR16 0 89.111 23.422 -6.089 -6LJ C13 C CH2 0 91.374 22.192 -8.279 -6LJ C14 C CH2 0 92.562 21.846 -7.392 -6LJ C15 C CH2 0 93.919 22.116 -8.033 -6LJ C17 C CR6 0 87.519 25.138 -12.240 -6LJ C18 C CR16 0 87.097 25.790 -13.407 -6LJ C19 C CR16 0 86.807 27.144 -13.375 -6LJ C20 C CR16 0 86.933 27.853 -12.197 -6LJ C21 C CR16 0 87.351 27.212 -11.039 -6LJ N28 N NSP 0 88.090 22.615 -12.442 -6LJ N11 N NT1 0 91.064 23.609 -8.241 -6LJ N16 N NT 0 94.702 20.898 -8.313 -6LJ N3 N NRD6 0 87.200 25.121 -8.789 -6LJ H1 H H 0 96.539 19.609 -10.747 -6LJ H2 H H 0 96.875 18.278 -9.951 -6LJ H3 H H 0 96.935 19.421 -7.933 -6LJ H4 H H 0 97.871 20.206 -8.944 -6LJ H5 H H 0 96.199 21.791 -9.318 -6LJ H6 H H 0 96.469 21.698 -7.769 -6LJ H7 H H 0 90.032 24.774 -10.325 -6LJ H8 H H 0 85.706 24.813 -6.724 -6LJ H9 H H 0 86.207 23.848 -4.692 -6LJ H10 H H 0 94.784 18.276 -8.943 -6LJ H11 H H 0 94.553 18.430 -10.504 -6LJ H12 H H 0 93.220 19.968 -9.316 -6LJ H13 H H 0 94.222 20.730 -10.261 -6LJ H14 H H 0 88.343 22.972 -4.284 -6LJ H15 H H 0 89.963 23.067 -5.913 -6LJ H16 H H 0 90.593 21.682 -7.979 -6LJ H17 H H 0 91.570 21.928 -9.201 -6LJ H18 H H 0 92.502 20.899 -7.149 -6LJ H19 H H 0 92.491 22.363 -6.564 -6LJ H20 H H 0 94.434 22.690 -7.433 -6LJ H21 H H 0 93.791 22.606 -8.869 -6LJ H22 H H 0 87.008 25.312 -14.213 -6LJ H23 H H 0 86.522 27.583 -14.161 -6LJ H24 H H 0 86.736 28.775 -12.178 -6LJ H25 H H 0 87.435 27.705 -10.239 -6LJ H26 H H 0 91.744 24.140 -8.390 +6LJ C24 C1 C CH2 0 -6.751 -1.237 -0.500 +6LJ C23 C2 C CH2 0 -5.713 -0.190 -0.902 +6LJ C22 C3 C CH2 0 -4.874 0.306 0.273 +6LJ C12 C4 C CR6 0 4.932 0.398 0.644 +6LJ C5 C5 C CR66 0 1.399 0.879 -1.742 +6LJ C2 C6 C CR6 0 3.680 0.600 -0.155 +6LJ C1 C7 C CR16 0 2.392 0.564 0.434 +6LJ C4 C8 C CR66 0 2.713 0.846 -2.263 +6LJ C6 C9 C CR6 0 1.252 0.755 -0.320 +6LJ C7 C10 C CR16 0 2.921 0.973 -3.653 +6LJ C8 C11 C CR16 0 1.864 1.122 -4.498 +6LJ C25 C12 C CH2 0 -6.317 -2.103 0.682 +6LJ C26 C13 C CH2 0 -4.804 -2.153 0.872 +6LJ C27 C14 C CSP 0 6.309 1.894 -0.821 +6LJ C9 C15 C CR16 0 0.560 1.158 -3.999 +6LJ C10 C16 C CR16 0 0.333 1.039 -2.660 +6LJ C13 C17 C CH2 0 -0.412 0.192 1.539 +6LJ C14 C18 C CH2 0 -1.918 0.110 1.783 +6LJ C15 C19 C CH2 0 -2.688 -0.827 0.857 +6LJ C17 C20 C CR6 0 6.168 0.973 0.278 +6LJ C18 C21 C CR16 0 7.313 0.738 1.042 +6LJ C19 C22 C CR16 0 7.267 -0.112 2.125 +6LJ C20 C23 C CR16 0 6.088 -0.720 2.470 +6LJ C21 C24 C CR16 0 4.942 -0.485 1.731 +6LJ N28 N1 N NSP 0 6.421 2.625 -1.693 +6LJ N11 N2 N NH1 0 -0.005 0.756 0.250 +6LJ N16 N3 N N30 0 -4.192 -0.795 1.050 +6LJ N3 N4 N N20 0 3.817 0.690 -1.469 +6LJ H1 H1 H H 0 -7.587 -0.783 -0.271 +6LJ H2 H2 H H 0 -6.932 -1.815 -1.269 +6LJ H3 H3 H H 0 -6.176 0.577 -1.303 +6LJ H4 H4 H H 0 -5.121 -0.563 -1.591 +6LJ H5 H5 H H 0 -4.209 0.933 -0.063 +6LJ H6 H6 H H 0 -5.450 0.801 0.884 +6LJ H7 H7 H H 0 2.322 0.503 1.370 +6LJ H8 H8 H H 0 3.800 0.944 -3.996 +6LJ H9 H9 H H 0 2.014 1.203 -5.426 +6LJ H10 H10 H H 0 -6.733 -1.762 1.503 +6LJ H11 H11 H H 0 -6.649 -3.017 0.545 +6LJ H12 H12 H H 0 -4.398 -2.601 0.104 +6LJ H13 H13 H H 0 -4.605 -2.687 1.661 +6LJ H14 H14 H H 0 -0.167 1.265 -4.592 +6LJ H15 H15 H H 0 -0.552 1.067 -2.347 +6LJ H16 H16 H H 0 -0.011 0.739 2.252 +6LJ H17 H17 H H 0 -0.033 -0.713 1.614 +6LJ H18 H18 H H 0 -2.290 1.015 1.700 +6LJ H19 H19 H H 0 -2.063 -0.177 2.711 +6LJ H20 H20 H H 0 -2.476 -0.606 -0.073 +6LJ H21 H21 H H 0 -2.364 -1.736 1.020 +6LJ H22 H22 H H 0 8.126 1.153 0.809 +6LJ H23 H23 H H 0 8.049 -0.276 2.629 +6LJ H24 H24 H H 0 6.057 -1.302 3.212 +6LJ H25 H25 H H 0 4.148 -0.908 1.984 +6LJ H26 H26 H H 0 -0.638 1.210 -0.146 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6LJ C24 C[6](C[6]C[6]HH)2(H)2{1|N<3>,4|H<1>} +6LJ C23 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +6LJ C22 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +6LJ C12 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]C)(C[6a]C[6a]H){3|C<3>,3|H<1>} +6LJ C5 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){2|C<3>,3|H<1>} +6LJ C2 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,1|H<1>,1|N<3>,4|C<3>} +6LJ C1 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]N)(H){4|C<3>} +6LJ C4 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|N<3>,2|H<1>,3|C<3>} +6LJ C6 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NCH){1|H<1>,1|N<2>,3|C<3>} +6LJ C7 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +6LJ C8 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +6LJ C25 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +6LJ C26 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +6LJ C27 C(C[6a]C[6a]2)(N) +6LJ C9 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +6LJ C10 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +6LJ C13 C(NC[6a]H)(CCHH)(H)2 +6LJ C14 C(CN[6]HH)(CHHN)(H)2 +6LJ C15 C(N[6]C[6]2)(CCHH)(H)2 +6LJ C17 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CN){1|N<2>,2|C<3>,2|H<1>} +6LJ C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +6LJ C19 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +6LJ C20 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +6LJ C21 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<2>,2|C<3>} +6LJ N28 N(CC[6a]) +6LJ N11 N(C[6a]C[6a,6a]C[6a])(CCHH)(H) +6LJ N16 N[6](C[6]C[6]HH)2(CCHH){1|C<4>,4|H<1>} +6LJ N3 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2){2|H<1>,5|C<3>} +6LJ H1 H(C[6]C[6]2H) +6LJ H2 H(C[6]C[6]2H) +6LJ H3 H(C[6]C[6]2H) +6LJ H4 H(C[6]C[6]2H) +6LJ H5 H(C[6]C[6]N[6]H) +6LJ H6 H(C[6]C[6]N[6]H) +6LJ H7 H(C[6a]C[6a]2) +6LJ H8 H(C[6a]C[6a,6a]C[6a]) +6LJ H9 H(C[6a]C[6a]2) +6LJ H10 H(C[6]C[6]2H) +6LJ H11 H(C[6]C[6]2H) +6LJ H12 H(C[6]C[6]N[6]H) +6LJ H13 H(C[6]C[6]N[6]H) +6LJ H14 H(C[6a]C[6a]2) +6LJ H15 H(C[6a]C[6a,6a]C[6a]) +6LJ H16 H(CCHN) +6LJ H17 H(CCHN) +6LJ H18 H(CCCH) +6LJ H19 H(CCCH) +6LJ H20 H(CN[6]CH) +6LJ H21 H(CN[6]CH) +6LJ H22 H(C[6a]C[6a]2) +6LJ H23 H(C[6a]C[6a]2) +6LJ H24 H(C[6a]C[6a]2) +6LJ H25 H(C[6a]C[6a]2) +6LJ H26 H(NC[6a]C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6LJ C27 N28 TRIPLE n 1.149 0.0200 1.149 0.0200 -6LJ C18 C19 SINGLE y 1.382 0.0100 1.382 0.0100 -6LJ C17 C18 DOUBLE y 1.398 0.0100 1.398 0.0100 -6LJ C27 C17 SINGLE n 1.443 0.0100 1.443 0.0100 -6LJ C19 C20 DOUBLE y 1.376 0.0124 1.376 0.0124 -6LJ C12 C17 SINGLE y 1.401 0.0122 1.401 0.0122 -6LJ C20 C21 SINGLE y 1.384 0.0100 1.384 0.0100 -6LJ C12 C21 DOUBLE y 1.392 0.0100 1.392 0.0100 -6LJ C12 C2 SINGLE n 1.487 0.0100 1.487 0.0100 -6LJ C2 C1 DOUBLE y 1.413 0.0100 1.413 0.0100 -6LJ C1 C6 SINGLE y 1.394 0.0128 1.394 0.0128 -6LJ C2 N3 SINGLE y 1.324 0.0100 1.324 0.0100 -6LJ C25 C26 SINGLE n 1.513 0.0163 1.513 0.0163 -6LJ C26 N16 SINGLE n 1.462 0.0143 1.462 0.0143 -6LJ C6 N11 SINGLE n 1.361 0.0173 1.361 0.0173 -6LJ C13 N11 SINGLE n 1.451 0.0100 1.451 0.0100 -6LJ C5 C6 DOUBLE y 1.433 0.0100 1.433 0.0100 -6LJ C13 C14 SINGLE n 1.521 0.0117 1.521 0.0117 -6LJ C24 C25 SINGLE n 1.515 0.0113 1.515 0.0113 -6LJ C4 N3 DOUBLE y 1.369 0.0100 1.369 0.0100 -6LJ C24 C23 SINGLE n 1.515 0.0113 1.515 0.0113 -6LJ C15 N16 SINGLE n 1.470 0.0100 1.470 0.0100 -6LJ C14 C15 SINGLE n 1.519 0.0160 1.519 0.0160 -6LJ C22 N16 SINGLE n 1.462 0.0143 1.462 0.0143 -6LJ C23 C22 SINGLE n 1.513 0.0163 1.513 0.0163 -6LJ C5 C4 SINGLE y 1.421 0.0100 1.421 0.0100 -6LJ C5 C10 SINGLE y 1.411 0.0100 1.411 0.0100 -6LJ C4 C7 SINGLE y 1.410 0.0100 1.410 0.0100 -6LJ C9 C10 DOUBLE y 1.363 0.0129 1.363 0.0129 -6LJ C7 C8 DOUBLE y 1.363 0.0103 1.363 0.0103 -6LJ C8 C9 SINGLE y 1.401 0.0132 1.401 0.0132 -6LJ C24 H1 SINGLE n 1.089 0.0100 0.981 0.0121 -6LJ C24 H2 SINGLE n 1.089 0.0100 0.981 0.0121 -6LJ C23 H3 SINGLE n 1.089 0.0100 0.980 0.0120 -6LJ C23 H4 SINGLE n 1.089 0.0100 0.980 0.0120 -6LJ C22 H5 SINGLE n 1.089 0.0100 0.973 0.0129 -6LJ C22 H6 SINGLE n 1.089 0.0100 0.973 0.0129 -6LJ C1 H7 SINGLE n 1.082 0.0130 0.942 0.0177 -6LJ C7 H8 SINGLE n 1.082 0.0130 0.943 0.0197 -6LJ C8 H9 SINGLE n 1.082 0.0130 0.944 0.0200 -6LJ C25 H10 SINGLE n 1.089 0.0100 0.980 0.0120 -6LJ C25 H11 SINGLE n 1.089 0.0100 0.980 0.0120 -6LJ C26 H12 SINGLE n 1.089 0.0100 0.973 0.0129 -6LJ C26 H13 SINGLE n 1.089 0.0100 0.973 0.0129 -6LJ C9 H14 SINGLE n 1.082 0.0130 0.944 0.0184 -6LJ C10 H15 SINGLE n 1.082 0.0130 0.940 0.0117 -6LJ C13 H16 SINGLE n 1.089 0.0100 0.979 0.0121 -6LJ C13 H17 SINGLE n 1.089 0.0100 0.979 0.0121 -6LJ C14 H18 SINGLE n 1.089 0.0100 0.979 0.0200 -6LJ C14 H19 SINGLE n 1.089 0.0100 0.979 0.0200 -6LJ C15 H20 SINGLE n 1.089 0.0100 0.977 0.0152 -6LJ C15 H21 SINGLE n 1.089 0.0100 0.977 0.0152 -6LJ C18 H22 SINGLE n 1.082 0.0130 0.941 0.0168 -6LJ C19 H23 SINGLE n 1.082 0.0130 0.944 0.0150 -6LJ C20 H24 SINGLE n 1.082 0.0130 0.943 0.0180 -6LJ C21 H25 SINGLE n 1.082 0.0130 0.944 0.0171 -6LJ N11 H26 SINGLE n 1.016 0.0100 0.876 0.0200 +6LJ C27 N28 TRIPLE n 1.143 0.0104 1.143 0.0104 +6LJ C18 C19 SINGLE y 1.379 0.0105 1.379 0.0105 +6LJ C17 C18 DOUBLE y 1.395 0.0100 1.395 0.0100 +6LJ C27 C17 SINGLE n 1.440 0.0100 1.440 0.0100 +6LJ C19 C20 DOUBLE y 1.376 0.0151 1.376 0.0151 +6LJ C12 C17 SINGLE y 1.405 0.0100 1.405 0.0100 +6LJ C20 C21 SINGLE y 1.385 0.0100 1.385 0.0100 +6LJ C12 C21 DOUBLE y 1.393 0.0115 1.393 0.0115 +6LJ C12 C2 SINGLE n 1.487 0.0100 1.487 0.0100 +6LJ C2 C1 DOUBLE y 1.413 0.0100 1.413 0.0100 +6LJ C1 C6 SINGLE y 1.375 0.0100 1.375 0.0100 +6LJ C2 N3 SINGLE y 1.323 0.0100 1.323 0.0100 +6LJ C25 C26 SINGLE n 1.519 0.0124 1.519 0.0124 +6LJ C26 N16 SINGLE n 1.468 0.0148 1.468 0.0148 +6LJ C6 N11 SINGLE n 1.359 0.0140 1.359 0.0140 +6LJ C13 N11 SINGLE n 1.457 0.0100 1.457 0.0100 +6LJ C5 C6 DOUBLE y 1.428 0.0100 1.428 0.0100 +6LJ C13 C14 SINGLE n 1.524 0.0100 1.524 0.0100 +6LJ C24 C25 SINGLE n 1.517 0.0127 1.517 0.0127 +6LJ C4 N3 DOUBLE y 1.369 0.0100 1.369 0.0100 +6LJ C24 C23 SINGLE n 1.517 0.0127 1.517 0.0127 +6LJ C15 N16 SINGLE n 1.472 0.0176 1.472 0.0176 +6LJ C14 C15 SINGLE n 1.521 0.0110 1.521 0.0110 +6LJ C22 N16 SINGLE n 1.468 0.0148 1.468 0.0148 +6LJ C23 C22 SINGLE n 1.519 0.0124 1.519 0.0124 +6LJ C5 C4 SINGLE y 1.412 0.0100 1.412 0.0100 +6LJ C5 C10 SINGLE y 1.411 0.0100 1.411 0.0100 +6LJ C4 C7 SINGLE y 1.410 0.0100 1.410 0.0100 +6LJ C9 C10 DOUBLE y 1.364 0.0111 1.364 0.0111 +6LJ C7 C8 DOUBLE y 1.364 0.0110 1.364 0.0110 +6LJ C8 C9 SINGLE y 1.401 0.0145 1.401 0.0145 +6LJ C24 H1 SINGLE n 1.092 0.0100 0.979 0.0131 +6LJ C24 H2 SINGLE n 1.092 0.0100 0.979 0.0131 +6LJ C23 H3 SINGLE n 1.092 0.0100 0.981 0.0167 +6LJ C23 H4 SINGLE n 1.092 0.0100 0.981 0.0167 +6LJ C22 H5 SINGLE n 1.092 0.0100 0.973 0.0187 +6LJ C22 H6 SINGLE n 1.092 0.0100 0.973 0.0187 +6LJ C1 H7 SINGLE n 1.085 0.0150 0.943 0.0186 +6LJ C7 H8 SINGLE n 1.085 0.0150 0.944 0.0200 +6LJ C8 H9 SINGLE n 1.085 0.0150 0.944 0.0200 +6LJ C25 H10 SINGLE n 1.092 0.0100 0.981 0.0167 +6LJ C25 H11 SINGLE n 1.092 0.0100 0.981 0.0167 +6LJ C26 H12 SINGLE n 1.092 0.0100 0.973 0.0187 +6LJ C26 H13 SINGLE n 1.092 0.0100 0.973 0.0187 +6LJ C9 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +6LJ C10 H15 SINGLE n 1.085 0.0150 0.942 0.0160 +6LJ C13 H16 SINGLE n 1.092 0.0100 0.984 0.0102 +6LJ C13 H17 SINGLE n 1.092 0.0100 0.984 0.0102 +6LJ C14 H18 SINGLE n 1.092 0.0100 0.982 0.0161 +6LJ C14 H19 SINGLE n 1.092 0.0100 0.982 0.0161 +6LJ C15 H20 SINGLE n 1.092 0.0100 0.978 0.0107 +6LJ C15 H21 SINGLE n 1.092 0.0100 0.978 0.0107 +6LJ C18 H22 SINGLE n 1.085 0.0150 0.943 0.0163 +6LJ C19 H23 SINGLE n 1.085 0.0150 0.945 0.0183 +6LJ C20 H24 SINGLE n 1.085 0.0150 0.943 0.0175 +6LJ C21 H25 SINGLE n 1.085 0.0150 0.935 0.0100 +6LJ N11 H26 SINGLE n 1.013 0.0120 0.877 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -149,107 +209,108 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6LJ C25 C24 C23 110.168 1.50 -6LJ C25 C24 H1 109.613 1.50 -6LJ C25 C24 H2 109.613 1.50 -6LJ C23 C24 H1 109.613 1.50 -6LJ C23 C24 H2 109.613 1.50 -6LJ H1 C24 H2 108.036 1.50 -6LJ C24 C23 C22 111.021 1.50 -6LJ C24 C23 H3 109.453 1.50 -6LJ C24 C23 H4 109.453 1.50 -6LJ C22 C23 H3 109.380 1.50 -6LJ C22 C23 H4 109.380 1.50 -6LJ H3 C23 H4 108.022 1.50 -6LJ N16 C22 C23 111.218 1.50 -6LJ N16 C22 H5 109.353 1.50 -6LJ N16 C22 H6 109.353 1.50 -6LJ C23 C22 H5 109.566 1.50 -6LJ C23 C22 H6 109.566 1.50 -6LJ H5 C22 H6 108.159 1.50 -6LJ C17 C12 C21 117.928 1.50 -6LJ C17 C12 C2 121.608 1.50 -6LJ C21 C12 C2 120.464 1.50 -6LJ C6 C5 C4 118.266 1.50 -6LJ C6 C5 C10 123.211 1.55 -6LJ C4 C5 C10 118.522 1.50 -6LJ C12 C2 C1 121.440 1.50 -6LJ C12 C2 N3 117.099 1.50 -6LJ C1 C2 N3 121.462 1.50 -6LJ C2 C1 C6 120.340 1.50 -6LJ C2 C1 H7 119.954 1.50 -6LJ C6 C1 H7 119.706 1.50 -6LJ N3 C4 C5 121.903 1.50 -6LJ N3 C4 C7 119.139 1.50 -6LJ C5 C4 C7 118.958 1.50 -6LJ C1 C6 N11 121.370 1.50 -6LJ C1 C6 C5 119.885 1.61 -6LJ N11 C6 C5 118.745 1.50 -6LJ C4 C7 C8 120.221 1.50 -6LJ C4 C7 H8 119.605 1.50 -6LJ C8 C7 H8 120.173 1.50 -6LJ C7 C8 C9 120.706 1.50 -6LJ C7 C8 H9 119.573 1.50 -6LJ C9 C8 H9 119.720 1.50 -6LJ C26 C25 C24 111.021 1.50 -6LJ C26 C25 H10 109.380 1.50 -6LJ C26 C25 H11 109.380 1.50 -6LJ C24 C25 H10 109.453 1.50 -6LJ C24 C25 H11 109.453 1.50 -6LJ H10 C25 H11 108.022 1.50 -6LJ C25 C26 N16 111.218 1.50 -6LJ C25 C26 H12 109.566 1.50 -6LJ C25 C26 H13 109.566 1.50 -6LJ N16 C26 H12 109.353 1.50 -6LJ N16 C26 H13 109.353 1.50 -6LJ H12 C26 H13 108.159 1.50 -6LJ N28 C27 C17 177.968 1.50 -6LJ C10 C9 C8 120.311 1.50 -6LJ C10 C9 H14 119.873 1.50 -6LJ C8 C9 H14 119.816 1.50 -6LJ C5 C10 C9 121.282 1.50 -6LJ C5 C10 H15 119.237 1.50 -6LJ C9 C10 H15 119.480 1.50 -6LJ N11 C13 C14 111.856 2.54 -6LJ N11 C13 H16 109.100 1.50 -6LJ N11 C13 H17 109.100 1.50 -6LJ C14 C13 H16 109.077 1.50 -6LJ C14 C13 H17 109.077 1.50 -6LJ H16 C13 H17 107.909 1.50 -6LJ C13 C14 C15 113.440 2.25 -6LJ C13 C14 H18 108.829 1.50 -6LJ C13 C14 H19 108.829 1.50 -6LJ C15 C14 H18 109.470 1.50 -6LJ C15 C14 H19 109.470 1.50 -6LJ H18 C14 H19 107.635 1.50 -6LJ N16 C15 C14 113.666 1.50 -6LJ N16 C15 H20 108.728 1.50 -6LJ N16 C15 H21 108.728 1.50 -6LJ C14 C15 H20 109.159 1.50 -6LJ C14 C15 H21 109.159 1.50 -6LJ H20 C15 H21 107.831 1.50 -6LJ C18 C17 C27 117.707 1.50 -6LJ C18 C17 C12 120.793 1.50 -6LJ C27 C17 C12 121.499 1.71 -6LJ C19 C18 C17 119.767 1.50 -6LJ C19 C18 H22 119.869 1.50 -6LJ C17 C18 H22 120.364 1.50 -6LJ C18 C19 C20 120.101 1.50 -6LJ C18 C19 H23 119.907 1.50 -6LJ C20 C19 H23 119.998 1.50 -6LJ C19 C20 C21 120.161 1.50 -6LJ C19 C20 H24 119.971 1.50 -6LJ C21 C20 H24 119.868 1.50 -6LJ C20 C21 C12 121.243 1.50 -6LJ C20 C21 H25 119.666 1.50 -6LJ C12 C21 H25 119.090 1.50 -6LJ C6 N11 C13 122.905 1.64 -6LJ C6 N11 H26 118.517 3.00 -6LJ C13 N11 H26 114.913 3.00 -6LJ C26 N16 C15 110.653 1.50 -6LJ C26 N16 C22 109.788 1.50 -6LJ C15 N16 C22 110.653 1.50 -6LJ C2 N3 C4 118.144 1.50 +6LJ C25 C24 C23 110.188 1.50 +6LJ C25 C24 H1 109.593 1.50 +6LJ C25 C24 H2 109.593 1.50 +6LJ C23 C24 H1 109.593 1.50 +6LJ C23 C24 H2 109.593 1.50 +6LJ H1 C24 H2 108.037 1.50 +6LJ C24 C23 C22 111.106 1.50 +6LJ C24 C23 H3 109.441 1.50 +6LJ C24 C23 H4 109.441 1.50 +6LJ C22 C23 H3 109.342 1.50 +6LJ C22 C23 H4 109.342 1.50 +6LJ H3 C23 H4 107.996 1.76 +6LJ N16 C22 C23 111.067 1.50 +6LJ N16 C22 H5 109.222 1.50 +6LJ N16 C22 H6 109.222 1.50 +6LJ C23 C22 H5 109.570 1.50 +6LJ C23 C22 H6 109.570 1.50 +6LJ H5 C22 H6 108.220 1.50 +6LJ C17 C12 C21 118.283 1.50 +6LJ C17 C12 C2 121.601 2.17 +6LJ C21 C12 C2 120.115 2.27 +6LJ C6 C5 C4 118.188 1.50 +6LJ C6 C5 C10 123.319 2.12 +6LJ C4 C5 C10 118.493 1.50 +6LJ C12 C2 C1 121.613 1.50 +6LJ C12 C2 N3 117.007 1.61 +6LJ C1 C2 N3 121.380 1.50 +6LJ C2 C1 C6 120.342 1.50 +6LJ C2 C1 H7 119.888 1.50 +6LJ C6 C1 H7 119.770 1.50 +6LJ N3 C4 C5 121.875 1.50 +6LJ N3 C4 C7 118.749 1.50 +6LJ C5 C4 C7 119.376 1.50 +6LJ C1 C6 N11 120.840 1.65 +6LJ C1 C6 C5 119.964 2.36 +6LJ N11 C6 C5 119.196 1.50 +6LJ C4 C7 C8 120.190 1.50 +6LJ C4 C7 H8 119.653 1.50 +6LJ C8 C7 H8 120.157 1.50 +6LJ C7 C8 C9 120.692 1.50 +6LJ C7 C8 H9 119.573 1.50 +6LJ C9 C8 H9 119.735 1.50 +6LJ C26 C25 C24 111.106 1.50 +6LJ C26 C25 H10 109.342 1.50 +6LJ C26 C25 H11 109.342 1.50 +6LJ C24 C25 H10 109.441 1.50 +6LJ C24 C25 H11 109.441 1.50 +6LJ H10 C25 H11 107.996 1.76 +6LJ C25 C26 N16 111.067 1.50 +6LJ C25 C26 H12 109.570 1.50 +6LJ C25 C26 H13 109.570 1.50 +6LJ N16 C26 H12 109.222 1.50 +6LJ N16 C26 H13 109.222 1.50 +6LJ H12 C26 H13 108.220 1.50 +6LJ N28 C27 C17 180.000 3.00 +6LJ C10 C9 C8 120.298 1.50 +6LJ C10 C9 H14 119.866 1.50 +6LJ C8 C9 H14 119.836 1.50 +6LJ C5 C10 C9 120.951 1.50 +6LJ C5 C10 H15 119.455 1.50 +6LJ C9 C10 H15 119.594 1.50 +6LJ N11 C13 C14 111.943 3.00 +6LJ N11 C13 H16 109.349 2.14 +6LJ N11 C13 H17 109.349 2.14 +6LJ C14 C13 H16 109.072 1.50 +6LJ C14 C13 H17 109.072 1.50 +6LJ H16 C13 H17 107.923 1.50 +6LJ C13 C14 C15 113.912 3.00 +6LJ C13 C14 H18 108.853 1.50 +6LJ C13 C14 H19 108.853 1.50 +6LJ C15 C14 H18 109.247 1.50 +6LJ C15 C14 H19 109.247 1.50 +6LJ H18 C14 H19 107.570 1.50 +6LJ N16 C15 C14 113.671 1.50 +6LJ N16 C15 H20 108.786 1.50 +6LJ N16 C15 H21 108.786 1.50 +6LJ C14 C15 H20 109.014 1.83 +6LJ C14 C15 H21 109.014 1.83 +6LJ H20 C15 H21 107.914 1.50 +6LJ C18 C17 C27 118.357 1.50 +6LJ C18 C17 C12 120.322 1.50 +6LJ C27 C17 C12 121.321 2.63 +6LJ C19 C18 C17 119.903 1.50 +6LJ C19 C18 H22 119.960 1.50 +6LJ C17 C18 H22 120.137 1.50 +6LJ C18 C19 C20 120.109 1.50 +6LJ C18 C19 H23 119.890 1.50 +6LJ C20 C19 H23 120.000 1.50 +6LJ C19 C20 C21 120.146 1.50 +6LJ C19 C20 H24 119.988 1.50 +6LJ C21 C20 H24 119.866 1.50 +6LJ C20 C21 C12 121.233 1.50 +6LJ C20 C21 H25 119.616 1.50 +6LJ C12 C21 H25 119.156 1.50 +6LJ C6 N11 C13 123.327 2.43 +6LJ C6 N11 H26 119.628 3.00 +6LJ C13 N11 H26 117.045 3.00 +6LJ C26 N16 C15 110.659 1.50 +6LJ C26 N16 C22 110.011 1.67 +6LJ C15 N16 C22 110.659 1.50 +6LJ C2 N3 C4 118.251 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -260,36 +321,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6LJ sp3_sp3_49 C22 C23 C24 C25 180.000 10.0 3 -6LJ sp3_sp3_1 C23 C24 C25 C26 60.000 10.0 3 -6LJ const_13 C7 C8 C9 C10 0.000 10.0 2 -6LJ sp3_sp3_10 C24 C25 C26 N16 -60.000 10.0 3 -6LJ sp3_sp3_20 C25 C26 N16 C15 180.000 10.0 3 -6LJ other_tor_1 N28 C27 C17 C18 90.000 10.0 1 -6LJ const_17 C5 C10 C9 C8 0.000 10.0 2 -6LJ sp3_sp3_40 N11 C13 C14 C15 180.000 10.0 3 -6LJ sp2_sp3_2 C6 N11 C13 C14 120.000 10.0 6 -6LJ sp3_sp3_64 C13 C14 C15 N16 180.000 10.0 3 -6LJ sp3_sp3_59 C14 C15 N16 C26 -60.000 10.0 3 -6LJ const_27 C27 C17 C18 C19 180.000 10.0 2 -6LJ sp3_sp3_31 N16 C22 C23 C24 60.000 10.0 3 -6LJ const_29 C17 C18 C19 C20 0.000 10.0 2 -6LJ const_33 C18 C19 C20 C21 0.000 10.0 2 -6LJ const_37 C19 C20 C21 C12 0.000 10.0 2 -6LJ sp3_sp3_26 C23 C22 N16 C15 60.000 10.0 3 -6LJ const_22 C21 C12 C17 C27 180.000 10.0 2 -6LJ const_57 C17 C12 C21 C20 0.000 10.0 2 -6LJ sp2_sp2_1 C17 C12 C2 C1 180.000 5.0 2 -6LJ const_62 C9 C10 C5 C6 180.000 10.0 2 -6LJ const_sp2_sp2_1 N3 C4 C5 C6 0.000 5.0 2 -6LJ const_42 C4 C5 C6 N11 180.000 10.0 2 -6LJ const_54 C12 C2 N3 C4 180.000 10.0 2 -6LJ const_50 C6 C1 C2 C12 180.000 10.0 2 -6LJ const_46 C2 C1 C6 N11 180.000 10.0 2 -6LJ const_55 C5 C4 N3 C2 0.000 10.0 2 -6LJ const_sp2_sp2_7 N3 C4 C7 C8 180.000 5.0 2 -6LJ sp2_sp2_5 C1 C6 N11 C13 180.000 5.0 2 -6LJ const_sp2_sp2_9 C4 C7 C8 C9 0.000 5.0 2 +6LJ sp3_sp3_1 C22 C23 C24 C25 180.000 10.0 3 +6LJ sp3_sp3_2 C23 C24 C25 C26 60.000 10.0 3 +6LJ const_0 C7 C8 C9 C10 0.000 0.0 1 +6LJ sp3_sp3_3 C24 C25 C26 N16 -60.000 10.0 3 +6LJ sp3_sp3_4 C25 C26 N16 C15 180.000 10.0 3 +6LJ const_1 C5 C10 C9 C8 0.000 0.0 1 +6LJ sp3_sp3_5 N11 C13 C14 C15 180.000 10.0 3 +6LJ sp2_sp3_1 C6 N11 C13 C14 120.000 20.0 6 +6LJ sp3_sp3_6 C13 C14 C15 N16 180.000 10.0 3 +6LJ sp3_sp3_7 C14 C15 N16 C26 -60.000 10.0 3 +6LJ const_2 C27 C17 C18 C19 180.000 0.0 1 +6LJ sp3_sp3_8 N16 C22 C23 C24 60.000 10.0 3 +6LJ const_3 C17 C18 C19 C20 0.000 0.0 1 +6LJ const_4 C18 C19 C20 C21 0.000 0.0 1 +6LJ const_5 C19 C20 C21 C12 0.000 0.0 1 +6LJ sp3_sp3_9 C23 C22 N16 C15 60.000 10.0 3 +6LJ const_6 C21 C12 C17 C27 180.000 0.0 1 +6LJ const_7 C17 C12 C21 C20 0.000 0.0 1 +6LJ sp2_sp2_1 C17 C12 C2 C1 180.000 5.0 2 +6LJ const_8 C9 C10 C5 C6 180.000 0.0 1 +6LJ const_9 N3 C4 C5 C6 0.000 0.0 1 +6LJ const_10 C4 C5 C6 N11 180.000 0.0 1 +6LJ const_11 C12 C2 N3 C4 180.000 0.0 1 +6LJ const_12 C6 C1 C2 C12 180.000 0.0 1 +6LJ const_13 C2 C1 C6 N11 180.000 0.0 1 +6LJ const_14 C5 C4 N3 C2 0.000 0.0 1 +6LJ const_15 N3 C4 C7 C8 180.000 0.0 1 +6LJ sp2_sp2_2 C1 C6 N11 C13 180.000 5.0 2 +6LJ const_16 C4 C7 C8 C9 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -298,60 +359,103 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -6LJ chir_1 N16 C15 C26 C22 both +6LJ chir_1 N16 C15 C26 C22 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -6LJ plan-1 C1 0.020 -6LJ plan-1 C10 0.020 -6LJ plan-1 C12 0.020 -6LJ plan-1 C2 0.020 -6LJ plan-1 C4 0.020 -6LJ plan-1 C5 0.020 -6LJ plan-1 C6 0.020 -6LJ plan-1 C7 0.020 -6LJ plan-1 C8 0.020 -6LJ plan-1 C9 0.020 -6LJ plan-1 H14 0.020 -6LJ plan-1 H15 0.020 -6LJ plan-1 H7 0.020 -6LJ plan-1 H8 0.020 -6LJ plan-1 H9 0.020 -6LJ plan-1 N11 0.020 -6LJ plan-1 N3 0.020 -6LJ plan-2 C12 0.020 -6LJ plan-2 C17 0.020 -6LJ plan-2 C18 0.020 -6LJ plan-2 C19 0.020 -6LJ plan-2 C2 0.020 -6LJ plan-2 C20 0.020 -6LJ plan-2 C21 0.020 -6LJ plan-2 C27 0.020 -6LJ plan-2 H22 0.020 -6LJ plan-2 H23 0.020 -6LJ plan-2 H24 0.020 -6LJ plan-2 H25 0.020 +6LJ plan-1 C10 0.020 +6LJ plan-1 C4 0.020 +6LJ plan-1 C5 0.020 +6LJ plan-1 C6 0.020 +6LJ plan-1 C7 0.020 +6LJ plan-1 C8 0.020 +6LJ plan-1 C9 0.020 +6LJ plan-1 H14 0.020 +6LJ plan-1 H15 0.020 +6LJ plan-1 H8 0.020 +6LJ plan-1 H9 0.020 +6LJ plan-1 N3 0.020 +6LJ plan-2 C12 0.020 +6LJ plan-2 C17 0.020 +6LJ plan-2 C18 0.020 +6LJ plan-2 C19 0.020 +6LJ plan-2 C2 0.020 +6LJ plan-2 C20 0.020 +6LJ plan-2 C21 0.020 +6LJ plan-2 C27 0.020 +6LJ plan-2 H22 0.020 +6LJ plan-2 H23 0.020 +6LJ plan-2 H24 0.020 +6LJ plan-2 H25 0.020 +6LJ plan-3 C1 0.020 +6LJ plan-3 C10 0.020 +6LJ plan-3 C12 0.020 +6LJ plan-3 C2 0.020 +6LJ plan-3 C4 0.020 +6LJ plan-3 C5 0.020 +6LJ plan-3 C6 0.020 +6LJ plan-3 C7 0.020 +6LJ plan-3 H7 0.020 +6LJ plan-3 N11 0.020 +6LJ plan-3 N3 0.020 +6LJ plan-4 C13 0.020 +6LJ plan-4 C6 0.020 +6LJ plan-4 H26 0.020 +6LJ plan-4 N11 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6LJ ring-1 C24 NO +6LJ ring-1 C23 NO +6LJ ring-1 C22 NO +6LJ ring-1 C25 NO +6LJ ring-1 C26 NO +6LJ ring-1 N16 NO +6LJ ring-2 C5 YES +6LJ ring-2 C4 YES +6LJ ring-2 C7 YES +6LJ ring-2 C8 YES +6LJ ring-2 C9 YES +6LJ ring-2 C10 YES +6LJ ring-3 C12 YES +6LJ ring-3 C17 YES +6LJ ring-3 C18 YES +6LJ ring-3 C19 YES +6LJ ring-3 C20 YES +6LJ ring-3 C21 YES +6LJ ring-4 C5 YES +6LJ ring-4 C2 YES +6LJ ring-4 C1 YES +6LJ ring-4 C4 YES +6LJ ring-4 C6 YES +6LJ ring-4 N3 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -6LJ SMILES ACDLabs 12.01 C1CCN(CC1)CCCNc4c2c(cccc2)nc(c3ccccc3C#N)c4 -6LJ InChI InChI 1.03 InChI=1S/C24H26N4/c25-18-19-9-2-3-10-20(19)24-17-23(21-11-4-5-12-22(21)27-24)26-13-8-16-28-14-6-1-7-15-28/h2-5,9-12,17H,1,6-8,13-16H2,(H,26,27) -6LJ InChIKey InChI 1.03 PBIFICWHSUFSCR-UHFFFAOYSA-N -6LJ SMILES_CANONICAL CACTVS 3.385 N#Cc1ccccc1c2cc(NCCCN3CCCCC3)c4ccccc4n2 -6LJ SMILES CACTVS 3.385 N#Cc1ccccc1c2cc(NCCCN3CCCCC3)c4ccccc4n2 -6LJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 c1ccc(c(c1)C#N)c2cc(c3ccccc3n2)NCCCN4CCCCC4 -6LJ SMILES "OpenEye OEToolkits" 2.0.4 c1ccc(c(c1)C#N)c2cc(c3ccccc3n2)NCCCN4CCCCC4 +6LJ SMILES ACDLabs 12.01 "C1CCN(CC1)CCCNc4c2c(cccc2)nc(c3ccccc3C#N)c4" +6LJ InChI InChI 1.03 "InChI=1S/C24H26N4/c25-18-19-9-2-3-10-20(19)24-17-23(21-11-4-5-12-22(21)27-24)26-13-8-16-28-14-6-1-7-15-28/h2-5,9-12,17H,1,6-8,13-16H2,(H,26,27)" +6LJ InChIKey InChI 1.03 PBIFICWHSUFSCR-UHFFFAOYSA-N +6LJ SMILES_CANONICAL CACTVS 3.385 "N#Cc1ccccc1c2cc(NCCCN3CCCCC3)c4ccccc4n2" +6LJ SMILES CACTVS 3.385 "N#Cc1ccccc1c2cc(NCCCN3CCCCC3)c4ccccc4n2" +6LJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(c(c1)C#N)c2cc(c3ccccc3n2)NCCCN4CCCCC4" +6LJ SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(c(c1)C#N)c2cc(c3ccccc3n2)NCCCN4CCCCC4" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6LJ acedrg 243 "dictionary generator" -6LJ acedrg_database 11 "data source" -6LJ rdkit 2017.03.2 "Chemoinformatics tool" -6LJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6LJ acedrg 326 "dictionary generator" +6LJ acedrg_database 12 "data source" +6LJ rdkit 2023.03.3 "Chemoinformatics tool" +6LJ servalcat 0.4.120 'optimization tool' diff --git a/6/6M3.cif b/6/6M3.cif index 0ac7f4c16..0cbb92b68 100644 --- a/6/6M3.cif +++ b/6/6M3.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,120 +7,171 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6M3 6M3 "2'-chloro-6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-carbonitrile" NON-POLYMER 44 26 . -# +6M3 6M3 "2'-chloro-6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-carbonitrile" NON-POLYMER 44 26 . + data_comp_6M3 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6M3 C1 C CR5 0 28.586 -28.749 18.773 -6M3 C3 C CR15 0 27.809 -27.709 16.985 -6M3 C11 C CR16 0 29.277 -29.970 12.942 -6M3 C12 C CR6 0 29.382 -30.146 14.322 -6M3 C13 C CR6 0 29.072 -31.492 14.906 -6M3 C14 C CSP 0 29.442 -28.567 10.928 -6M3 C16 C CR6 0 27.778 -31.874 15.262 -6M3 C17 C CR16 0 27.508 -33.134 15.804 -6M3 C18 C CR16 0 28.544 -34.023 15.992 -6M3 C19 C CR16 0 29.834 -33.672 15.648 -6M3 C20 C CR16 0 30.094 -32.420 15.111 -6M3 C21 C CH2 0 29.464 -29.614 19.614 -6M3 C22 C CH2 0 30.906 -29.122 19.709 -6M3 C23 C CH2 0 31.740 -29.391 18.465 -6M3 C24 C CH1 0 31.282 -28.665 17.172 -6M3 N2 N NT 0 28.809 -28.551 17.396 -6M3 N4 N NRD5 0 26.996 -27.372 17.963 -6M3 C5 C CR15 0 27.479 -28.021 19.082 -6M3 C6 C CH1 0 29.916 -29.164 16.654 -6M3 C7 C CR6 0 29.777 -29.059 15.134 -6M3 C8 C CR16 0 30.050 -27.833 14.517 -6M3 C9 C CR16 0 29.941 -27.669 13.159 -6M3 C10 C CR6 0 29.555 -28.734 12.356 -6M3 N15 N NSP 0 29.315 -28.388 9.797 -6M3 O25 O OH1 0 31.240 -27.260 17.434 -6M3 CL1 CL CL 0 26.443 -30.786 15.042 -6M3 H1 H H 0 27.717 -27.408 16.099 -6M3 H2 H H 0 29.014 -30.699 12.406 -6M3 H3 H H 0 26.631 -33.371 16.037 -6M3 H4 H H 0 28.369 -34.871 16.356 -6M3 H5 H H 0 30.540 -34.283 15.779 -6M3 H6 H H 0 30.978 -32.189 14.879 -6M3 H7 H H 0 29.089 -29.661 20.512 -6M3 H8 H H 0 29.464 -30.515 19.244 -6M3 H9 H H 0 31.336 -29.559 20.474 -6M3 H10 H H 0 30.900 -28.158 19.887 -6M3 H11 H H 0 31.743 -30.357 18.293 -6M3 H12 H H 0 32.667 -29.128 18.650 -6M3 H13 H H 0 31.967 -28.823 16.467 -6M3 H14 H H 0 27.090 -27.961 19.938 -6M3 H15 H H 0 29.915 -30.122 16.862 -6M3 H16 H H 0 30.307 -27.099 15.045 -6M3 H17 H H 0 30.131 -26.831 12.775 -6M3 H18 H H 0 32.030 -26.972 17.548 +6M3 C1 C1 C CR5 0 28.594 -28.748 18.824 +6M3 C3 C2 C CR15 0 27.805 -27.738 17.006 +6M3 C11 C3 C CR16 0 29.159 -29.920 12.948 +6M3 C12 C4 C CR6 0 29.374 -30.158 14.309 +6M3 C13 C5 C CR6 0 29.032 -31.555 14.752 +6M3 C14 C6 C CSP 0 29.237 -28.501 10.953 +6M3 C16 C7 C CR6 0 27.762 -32.125 14.631 +6M3 C17 C8 C CR16 0 27.486 -33.406 15.088 +6M3 C18 C9 C CR16 0 28.470 -34.130 15.710 +6M3 C19 C10 C CR16 0 29.720 -33.592 15.877 +6M3 C20 C11 C CR16 0 29.986 -32.311 15.432 +6M3 C21 C12 C CH2 0 29.455 -29.581 19.727 +6M3 C22 C13 C CH2 0 30.925 -29.149 19.777 +6M3 C23 C14 C CH2 0 31.758 -29.435 18.530 +6M3 C24 C15 C CH1 0 31.344 -28.740 17.196 +6M3 N2 N1 N NH0 0 28.826 -28.557 17.436 +6M3 N4 N2 N N20 0 26.983 -27.395 17.972 +6M3 C5 C16 C CR15 0 27.465 -28.016 19.101 +6M3 C6 C17 C CH1 0 29.949 -29.170 16.660 +6M3 C7 C18 C CR6 0 29.741 -29.071 15.134 +6M3 C8 C19 C CR16 0 29.979 -27.829 14.522 +6M3 C9 C20 C CR16 0 29.811 -27.630 13.174 +6M3 C10 C21 C CR6 0 29.413 -28.684 12.373 +6M3 N15 N3 N NSP 0 29.098 -28.356 9.827 +6M3 O25 O1 O OH1 0 31.413 -27.370 17.359 +6M3 CL1 CL1 CL CL 0 26.458 -31.280 13.859 +6M3 H1 H1 H H 0 27.694 -27.438 16.112 +6M3 H2 H2 H H 0 28.907 -30.650 12.394 +6M3 H3 H3 H H 0 26.631 -33.773 14.974 +6M3 H4 H4 H H 0 28.285 -34.998 16.022 +6M3 H5 H5 H H 0 30.395 -34.092 16.306 +6M3 H6 H6 H H 0 30.851 -31.959 15.539 +6M3 H7 H7 H H 0 29.407 -30.511 19.434 +6M3 H8 H8 H H 0 29.088 -29.539 20.629 +6M3 H9 H9 H H 0 30.956 -28.184 19.957 +6M3 H10 H10 H H 0 31.349 -29.592 20.543 +6M3 H11 H11 H H 0 32.687 -29.179 18.722 +6M3 H12 H12 H H 0 31.759 -30.406 18.378 +6M3 H13 H13 H H 0 32.014 -28.989 16.493 +6M3 H14 H14 H H 0 27.078 -27.952 19.943 +6M3 H15 H15 H H 0 29.925 -30.127 16.875 +6M3 H16 H16 H H 0 30.239 -27.096 15.054 +6M3 H17 H17 H H 0 29.973 -26.780 12.800 +6M3 H18 H18 H H 0 32.235 -27.105 17.448 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6M3 C1 C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CCHH){1|H<1>} +6M3 C3 C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +6M3 C11 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,3|C<3>} +6M3 C12 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){1|Cl<1>,1|C<2>,2|H<1>,3|C<3>} +6M3 C13 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>} +6M3 C14 C(C[6a]C[6a]2)(N) +6M3 C16 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(Cl){2|H<1>,3|C<3>} +6M3 C17 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +6M3 C18 C[6a](C[6a]C[6a]H)2(H){1|Cl<1>,1|C<3>,1|H<1>} +6M3 C19 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +6M3 C20 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|Cl<1>,1|H<1>,3|C<3>} +6M3 C21 C(C[5a]C[5a]N[5a])(CCHH)(H)2 +6M3 C22 C(CC[5a]HH)(CCHH)(H)2 +6M3 C23 C(CCHH)(CCHO)(H)2 +6M3 C24 C(CC[6a]N[5a]H)(CCHH)(OH)(H) +6M3 N2 N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CC[6a]CH){1|H<1>} +6M3 N4 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|C<4>} +6M3 C5 C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +6M3 C6 C(C[6a]C[6a]2)(N[5a]C[5a]2)(CCHO)(H) +6M3 C7 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CN[5a]CH){2|H<1>,3|C<3>} +6M3 C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,2|C<3>} +6M3 C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +6M3 C10 C[6a](C[6a]C[6a]H)2(CN){1|H<1>,2|C<3>} +6M3 N15 N(CC[6a]) +6M3 O25 O(CCCH)(H) +6M3 CL1 Cl(C[6a]C[6a]2) +6M3 H1 H(C[5a]N[5a]2) +6M3 H2 H(C[6a]C[6a]2) +6M3 H3 H(C[6a]C[6a]2) +6M3 H4 H(C[6a]C[6a]2) +6M3 H5 H(C[6a]C[6a]2) +6M3 H6 H(C[6a]C[6a]2) +6M3 H7 H(CC[5a]CH) +6M3 H8 H(CC[5a]CH) +6M3 H9 H(CCCH) +6M3 H10 H(CCCH) +6M3 H11 H(CCCH) +6M3 H12 H(CCCH) +6M3 H13 H(CCCO) +6M3 H14 H(C[5a]C[5a]N[5a]) +6M3 H15 H(CC[6a]N[5a]C) +6M3 H16 H(C[6a]C[6a]2) +6M3 H17 H(C[6a]C[6a]2) +6M3 H18 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6M3 C14 N15 TRIPLE n 1.149 0.0200 1.149 0.0200 -6M3 C14 C10 SINGLE n 1.443 0.0100 1.443 0.0100 -6M3 C11 C10 DOUBLE y 1.393 0.0100 1.393 0.0100 -6M3 C9 C10 SINGLE y 1.387 0.0100 1.387 0.0100 -6M3 C11 C12 SINGLE y 1.391 0.0108 1.391 0.0108 -6M3 C8 C9 DOUBLE y 1.369 0.0100 1.369 0.0100 -6M3 C12 C13 SINGLE n 1.497 0.0100 1.497 0.0100 -6M3 C12 C7 DOUBLE y 1.402 0.0100 1.402 0.0100 -6M3 C7 C8 SINGLE y 1.392 0.0100 1.392 0.0100 -6M3 C13 C20 SINGLE y 1.392 0.0100 1.392 0.0100 -6M3 C19 C20 DOUBLE y 1.384 0.0100 1.384 0.0100 -6M3 C13 C16 DOUBLE y 1.391 0.0100 1.391 0.0100 -6M3 C18 C19 SINGLE y 1.376 0.0124 1.376 0.0124 -6M3 C6 C7 SINGLE n 1.521 0.0100 1.521 0.0100 -6M3 C16 CL1 SINGLE n 1.734 0.0169 1.734 0.0169 -6M3 C16 C17 SINGLE y 1.389 0.0153 1.389 0.0153 -6M3 C17 C18 DOUBLE y 1.372 0.0132 1.372 0.0132 -6M3 C24 C6 SINGLE n 1.528 0.0169 1.528 0.0169 -6M3 N2 C6 SINGLE n 1.462 0.0101 1.462 0.0101 -6M3 C3 N2 SINGLE y 1.368 0.0147 1.368 0.0147 -6M3 C3 N4 DOUBLE y 1.314 0.0110 1.314 0.0110 -6M3 C24 O25 SINGLE n 1.426 0.0179 1.426 0.0179 -6M3 C23 C24 SINGLE n 1.541 0.0200 1.541 0.0200 -6M3 C1 N2 SINGLE y 1.416 0.0200 1.416 0.0200 -6M3 N4 C5 SINGLE y 1.379 0.0100 1.379 0.0100 -6M3 C22 C23 SINGLE n 1.519 0.0138 1.519 0.0138 -6M3 C1 C5 DOUBLE y 1.361 0.0117 1.361 0.0117 -6M3 C1 C21 SINGLE n 1.492 0.0100 1.492 0.0100 -6M3 C21 C22 SINGLE n 1.527 0.0100 1.527 0.0100 -6M3 C3 H1 SINGLE n 1.082 0.0130 0.941 0.0173 -6M3 C11 H2 SINGLE n 1.082 0.0130 0.942 0.0131 -6M3 C17 H3 SINGLE n 1.082 0.0130 0.938 0.0140 -6M3 C18 H4 SINGLE n 1.082 0.0130 0.939 0.0165 -6M3 C19 H5 SINGLE n 1.082 0.0130 0.943 0.0180 -6M3 C20 H6 SINGLE n 1.082 0.0130 0.942 0.0100 -6M3 C21 H7 SINGLE n 1.089 0.0100 0.974 0.0100 -6M3 C21 H8 SINGLE n 1.089 0.0100 0.974 0.0100 -6M3 C22 H9 SINGLE n 1.089 0.0100 0.980 0.0160 -6M3 C22 H10 SINGLE n 1.089 0.0100 0.980 0.0160 -6M3 C23 H11 SINGLE n 1.089 0.0100 0.981 0.0160 -6M3 C23 H12 SINGLE n 1.089 0.0100 0.981 0.0160 -6M3 C24 H13 SINGLE n 1.089 0.0100 0.995 0.0200 -6M3 C5 H14 SINGLE n 1.082 0.0130 0.942 0.0176 -6M3 C6 H15 SINGLE n 1.089 0.0100 0.986 0.0195 -6M3 C8 H16 SINGLE n 1.082 0.0130 0.943 0.0173 -6M3 C9 H17 SINGLE n 1.082 0.0130 0.941 0.0168 -6M3 O25 H18 SINGLE n 0.970 0.0120 0.848 0.0200 +6M3 C14 N15 TRIPLE n 1.143 0.0104 1.143 0.0104 +6M3 C14 C10 SINGLE n 1.443 0.0100 1.443 0.0100 +6M3 C11 C10 DOUBLE y 1.391 0.0100 1.391 0.0100 +6M3 C9 C10 SINGLE y 1.389 0.0109 1.389 0.0109 +6M3 C11 C12 SINGLE y 1.395 0.0111 1.395 0.0111 +6M3 C8 C9 DOUBLE y 1.373 0.0100 1.373 0.0100 +6M3 C12 C13 SINGLE n 1.494 0.0100 1.494 0.0100 +6M3 C12 C7 DOUBLE y 1.398 0.0100 1.398 0.0100 +6M3 C7 C8 SINGLE y 1.395 0.0100 1.395 0.0100 +6M3 C13 C20 SINGLE y 1.392 0.0100 1.392 0.0100 +6M3 C19 C20 DOUBLE y 1.384 0.0105 1.384 0.0105 +6M3 C13 C16 DOUBLE y 1.390 0.0100 1.390 0.0100 +6M3 C18 C19 SINGLE y 1.376 0.0151 1.376 0.0151 +6M3 C6 C7 SINGLE n 1.525 0.0100 1.525 0.0100 +6M3 C16 CL1 SINGLE n 1.731 0.0172 1.731 0.0172 +6M3 C16 C17 SINGLE y 1.387 0.0100 1.387 0.0100 +6M3 C17 C18 DOUBLE y 1.372 0.0135 1.372 0.0135 +6M3 C24 C6 SINGLE n 1.542 0.0100 1.542 0.0100 +6M3 N2 C6 SINGLE n 1.475 0.0128 1.475 0.0128 +6M3 C3 N2 SINGLE y 1.355 0.0200 1.355 0.0200 +6M3 C3 N4 DOUBLE y 1.314 0.0100 1.314 0.0100 +6M3 C24 O25 SINGLE n 1.367 0.0200 1.367 0.0200 +6M3 C23 C24 SINGLE n 1.526 0.0200 1.526 0.0200 +6M3 C1 N2 SINGLE y 1.396 0.0197 1.396 0.0197 +6M3 N4 C5 SINGLE y 1.377 0.0100 1.377 0.0100 +6M3 C22 C23 SINGLE n 1.522 0.0100 1.522 0.0100 +6M3 C1 C5 DOUBLE y 1.380 0.0200 1.380 0.0200 +6M3 C1 C21 SINGLE n 1.497 0.0100 1.497 0.0100 +6M3 C21 C22 SINGLE n 1.520 0.0191 1.520 0.0191 +6M3 C3 H1 SINGLE n 1.085 0.0150 0.953 0.0200 +6M3 C11 H2 SINGLE n 1.085 0.0150 0.950 0.0200 +6M3 C17 H3 SINGLE n 1.085 0.0150 0.938 0.0164 +6M3 C18 H4 SINGLE n 1.085 0.0150 0.940 0.0189 +6M3 C19 H5 SINGLE n 1.085 0.0150 0.943 0.0175 +6M3 C20 H6 SINGLE n 1.085 0.0150 0.939 0.0102 +6M3 C21 H7 SINGLE n 1.092 0.0100 0.975 0.0200 +6M3 C21 H8 SINGLE n 1.092 0.0100 0.975 0.0200 +6M3 C22 H9 SINGLE n 1.092 0.0100 0.982 0.0161 +6M3 C22 H10 SINGLE n 1.092 0.0100 0.982 0.0161 +6M3 C23 H11 SINGLE n 1.092 0.0100 0.982 0.0111 +6M3 C23 H12 SINGLE n 1.092 0.0100 0.982 0.0111 +6M3 C24 H13 SINGLE n 1.092 0.0100 1.003 0.0176 +6M3 C5 H14 SINGLE n 1.085 0.0150 0.929 0.0143 +6M3 C6 H15 SINGLE n 1.092 0.0100 0.991 0.0169 +6M3 C8 H16 SINGLE n 1.085 0.0150 0.944 0.0143 +6M3 C9 H17 SINGLE n 1.085 0.0150 0.943 0.0163 +6M3 O25 H18 SINGLE n 0.972 0.0180 0.864 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -129,87 +179,88 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6M3 N2 C1 C5 107.472 2.05 -6M3 N2 C1 C21 121.679 1.62 -6M3 C5 C1 C21 130.849 1.50 -6M3 N2 C3 N4 113.063 1.50 -6M3 N2 C3 H1 122.850 1.68 -6M3 N4 C3 H1 124.087 1.50 -6M3 C10 C11 C12 120.370 1.50 -6M3 C10 C11 H2 120.390 1.50 -6M3 C12 C11 H2 119.239 1.50 -6M3 C11 C12 C13 120.379 1.52 -6M3 C11 C12 C7 119.413 1.50 -6M3 C13 C12 C7 120.208 1.56 -6M3 C12 C13 C20 120.476 1.52 -6M3 C12 C13 C16 122.153 1.50 -6M3 C20 C13 C16 117.372 1.50 -6M3 N15 C14 C10 177.968 1.50 -6M3 C13 C16 CL1 120.359 1.50 -6M3 C13 C16 C17 121.681 1.50 -6M3 CL1 C16 C17 117.960 1.50 -6M3 C16 C17 C18 119.126 1.50 -6M3 C16 C17 H3 120.441 1.50 -6M3 C18 C17 H3 120.435 1.50 -6M3 C19 C18 C17 120.289 1.50 -6M3 C19 C18 H4 119.976 1.50 -6M3 C17 C18 H4 119.735 1.50 -6M3 C20 C19 C18 120.245 1.50 -6M3 C20 C19 H5 119.826 1.50 -6M3 C18 C19 H5 119.929 1.50 -6M3 C13 C20 C19 121.286 1.50 -6M3 C13 C20 H6 119.183 1.50 -6M3 C19 C20 H6 119.531 1.50 -6M3 C1 C21 C22 113.782 1.52 -6M3 C1 C21 H7 108.808 1.50 -6M3 C1 C21 H8 108.808 1.50 -6M3 C22 C21 H7 108.768 1.50 -6M3 C22 C21 H8 108.768 1.50 -6M3 H7 C21 H8 107.832 1.50 -6M3 C23 C22 C21 113.829 1.50 -6M3 C23 C22 H9 108.801 1.50 -6M3 C23 C22 H10 108.801 1.50 -6M3 C21 C22 H9 108.828 1.50 -6M3 C21 C22 H10 108.828 1.50 -6M3 H9 C22 H10 107.698 1.77 -6M3 C24 C23 C22 115.049 1.72 -6M3 C24 C23 H11 108.468 1.50 -6M3 C24 C23 H12 108.468 1.50 -6M3 C22 C23 H11 108.801 1.50 -6M3 C22 C23 H12 108.801 1.50 -6M3 H11 C23 H12 107.428 1.50 -6M3 C6 C24 O25 108.274 2.37 -6M3 C6 C24 C23 111.094 2.85 -6M3 C6 C24 H13 108.712 1.50 -6M3 O25 C24 C23 109.024 2.32 -6M3 O25 C24 H13 108.183 1.96 -6M3 C23 C24 H13 108.603 1.50 -6M3 C6 N2 C3 124.795 3.00 -6M3 C6 N2 C1 124.795 3.00 -6M3 C3 N2 C1 108.641 1.96 -6M3 C3 N4 C5 104.800 1.50 -6M3 N4 C5 C1 110.592 1.50 -6M3 N4 C5 H14 124.195 2.11 -6M3 C1 C5 H14 125.213 1.50 -6M3 C7 C6 C24 112.742 2.02 -6M3 C7 C6 N2 111.971 2.43 -6M3 C7 C6 H15 106.978 1.50 -6M3 C24 C6 N2 111.989 1.71 -6M3 C24 C6 H15 106.176 1.54 -6M3 N2 C6 H15 109.177 1.50 -6M3 C12 C7 C8 119.494 1.50 -6M3 C12 C7 C6 120.974 2.26 -6M3 C8 C7 C6 119.532 1.71 -6M3 C9 C8 C7 121.159 1.50 -6M3 C9 C8 H16 119.576 1.50 -6M3 C7 C8 H16 119.268 1.50 -6M3 C10 C9 C8 119.988 1.50 -6M3 C10 C9 H17 120.269 1.50 -6M3 C8 C9 H17 119.743 1.50 -6M3 C14 C10 C11 120.139 1.50 -6M3 C14 C10 C9 120.289 1.50 -6M3 C11 C10 C9 119.572 1.50 -6M3 C24 O25 H18 109.265 3.00 +6M3 N2 C1 C5 105.841 1.50 +6M3 N2 C1 C21 122.564 2.42 +6M3 C5 C1 C21 131.595 1.50 +6M3 N2 C3 N4 110.932 3.00 +6M3 N2 C3 H1 124.088 3.00 +6M3 N4 C3 H1 124.980 2.31 +6M3 C10 C11 C12 121.335 1.50 +6M3 C10 C11 H2 119.835 1.50 +6M3 C12 C11 H2 118.830 1.50 +6M3 C11 C12 C13 120.631 2.79 +6M3 C11 C12 C7 119.025 1.50 +6M3 C13 C12 C7 120.345 2.27 +6M3 C12 C13 C20 119.385 1.66 +6M3 C12 C13 C16 123.182 1.50 +6M3 C20 C13 C16 117.433 1.50 +6M3 N15 C14 C10 180.000 3.00 +6M3 C13 C16 CL1 120.356 1.50 +6M3 C13 C16 C17 121.582 1.50 +6M3 CL1 C16 C17 118.062 1.50 +6M3 C16 C17 C18 119.079 1.50 +6M3 C16 C17 H3 120.409 1.50 +6M3 C18 C17 H3 120.513 1.50 +6M3 C19 C18 C17 120.264 1.50 +6M3 C19 C18 H4 120.000 1.50 +6M3 C17 C18 H4 119.734 1.50 +6M3 C20 C19 C18 120.202 1.50 +6M3 C20 C19 H5 119.838 1.50 +6M3 C18 C19 H5 119.960 1.50 +6M3 C13 C20 C19 121.442 1.50 +6M3 C13 C20 H6 119.082 1.50 +6M3 C19 C20 H6 119.476 1.50 +6M3 C1 C21 C22 113.077 2.69 +6M3 C1 C21 H7 108.867 1.50 +6M3 C1 C21 H8 108.867 1.50 +6M3 C22 C21 H7 108.933 1.50 +6M3 C22 C21 H8 108.933 1.50 +6M3 H7 C21 H8 107.798 1.50 +6M3 C23 C22 C21 113.645 3.00 +6M3 C23 C22 H9 108.791 1.50 +6M3 C23 C22 H10 108.791 1.50 +6M3 C21 C22 H9 108.580 1.50 +6M3 C21 C22 H10 108.580 1.50 +6M3 H9 C22 H10 107.618 2.72 +6M3 C24 C23 C22 114.848 3.00 +6M3 C24 C23 H11 108.489 1.50 +6M3 C24 C23 H12 108.489 1.50 +6M3 C22 C23 H11 108.791 1.50 +6M3 C22 C23 H12 108.791 1.50 +6M3 H11 C23 H12 107.489 1.50 +6M3 C6 C24 O25 109.669 3.00 +6M3 C6 C24 C23 110.837 3.00 +6M3 C6 C24 H13 107.785 3.00 +6M3 O25 C24 C23 109.120 3.00 +6M3 O25 C24 H13 108.176 3.00 +6M3 C23 C24 H13 108.640 2.13 +6M3 C6 N2 C3 124.674 3.00 +6M3 C6 N2 C1 127.970 3.00 +6M3 C3 N2 C1 107.356 1.50 +6M3 C3 N4 C5 104.696 1.50 +6M3 N4 C5 C1 111.175 1.50 +6M3 N4 C5 H14 124.650 3.00 +6M3 C1 C5 H14 124.174 1.50 +6M3 C7 C6 C24 112.034 3.00 +6M3 C7 C6 N2 109.731 1.50 +6M3 C7 C6 H15 107.179 1.50 +6M3 C24 C6 N2 111.693 3.00 +6M3 C24 C6 H15 106.700 2.59 +6M3 N2 C6 H15 107.363 1.50 +6M3 C12 C7 C8 119.078 1.50 +6M3 C12 C7 C6 120.781 3.00 +6M3 C8 C7 C6 120.141 3.00 +6M3 C9 C8 C7 120.778 1.50 +6M3 C9 C8 H16 119.760 1.50 +6M3 C7 C8 H16 119.462 1.50 +6M3 C10 C9 C8 119.573 1.50 +6M3 C10 C9 H17 120.452 1.50 +6M3 C8 C9 H17 119.975 1.50 +6M3 C14 C10 C11 119.574 1.50 +6M3 C14 C10 C9 120.216 1.50 +6M3 C11 C10 C9 120.210 1.50 +6M3 C24 O25 H18 109.126 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -220,33 +271,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6M3 sp2_sp3_14 N2 C1 C21 C22 -90.000 10.0 6 -6M3 const_44 C21 C1 N2 C6 0.000 10.0 2 -6M3 const_63 C21 C1 C5 N4 180.000 10.0 2 -6M3 sp3_sp3_31 C1 C21 C22 C23 180.000 10.0 3 -6M3 sp3_sp3_22 C21 C22 C23 C24 180.000 10.0 3 -6M3 sp3_sp3_13 C22 C23 C24 C6 180.000 10.0 3 -6M3 sp3_sp3_1 O25 C24 C6 C7 180.000 10.0 3 -6M3 sp3_sp3_10 C6 C24 O25 H18 180.000 10.0 3 -6M3 sp2_sp3_8 C3 N2 C6 C24 -90.000 10.0 6 -6M3 const_51 C1 C5 N4 C3 0.000 10.0 2 -6M3 sp2_sp3_1 C12 C7 C6 C24 150.000 10.0 6 -6M3 const_15 C6 C7 C8 C9 180.000 10.0 2 -6M3 const_46 N4 C3 N2 C6 180.000 10.0 2 -6M3 const_49 N2 C3 N4 C5 0.000 10.0 2 -6M3 const_sp2_sp2_9 C7 C8 C9 C10 0.000 5.0 2 -6M3 const_sp2_sp2_7 C14 C10 C9 C8 180.000 5.0 2 -6M3 const_sp2_sp2_3 C14 C10 C11 C12 180.000 5.0 2 -6M3 const_54 C10 C11 C12 C13 180.000 10.0 2 -6M3 const_18 C11 C12 C7 C6 180.000 10.0 2 -6M3 sp2_sp2_1 C11 C12 C13 C20 180.000 5.0 2 -6M3 const_23 C12 C13 C20 C19 180.000 10.0 2 -6M3 const_60 C12 C13 C16 CL1 0.000 10.0 2 -6M3 other_tor_1 N15 C14 C10 C11 90.000 10.0 1 -6M3 const_39 CL1 C16 C17 C18 180.000 10.0 2 -6M3 const_33 C16 C17 C18 C19 0.000 10.0 2 -6M3 const_29 C17 C18 C19 C20 0.000 10.0 2 -6M3 const_25 C18 C19 C20 C13 0.000 10.0 2 +6M3 sp2_sp3_1 N2 C1 C21 C22 -90.000 20.0 6 +6M3 const_0 C21 C1 N2 C6 0.000 0.0 1 +6M3 const_1 C21 C1 C5 N4 180.000 0.0 1 +6M3 sp3_sp3_1 C1 C21 C22 C23 180.000 10.0 3 +6M3 sp3_sp3_2 C21 C22 C23 C24 180.000 10.0 3 +6M3 sp3_sp3_3 C22 C23 C24 C6 180.000 10.0 3 +6M3 sp3_sp3_4 O25 C24 C6 C7 180.000 10.0 3 +6M3 sp3_sp3_5 C6 C24 O25 H18 180.000 10.0 3 +6M3 sp2_sp3_2 C3 N2 C6 C24 -90.000 20.0 6 +6M3 const_2 C1 C5 N4 C3 0.000 0.0 1 +6M3 sp2_sp3_3 C12 C7 C6 C24 150.000 20.0 6 +6M3 const_3 C6 C7 C8 C9 180.000 0.0 1 +6M3 const_4 N4 C3 N2 C6 180.000 0.0 1 +6M3 const_5 N2 C3 N4 C5 0.000 0.0 1 +6M3 const_6 C7 C8 C9 C10 0.000 0.0 1 +6M3 const_7 C14 C10 C9 C8 180.000 0.0 1 +6M3 const_8 C14 C10 C11 C12 180.000 0.0 1 +6M3 const_9 C10 C11 C12 C13 180.000 0.0 1 +6M3 const_10 C11 C12 C7 C6 180.000 0.0 1 +6M3 sp2_sp2_1 C11 C12 C13 C20 180.000 5.0 2 +6M3 const_11 C12 C13 C20 C19 180.000 0.0 1 +6M3 const_12 C12 C13 C16 CL1 0.000 0.0 1 +6M3 const_13 CL1 C16 C17 C18 180.000 0.0 1 +6M3 const_14 C16 C17 C18 C19 0.000 0.0 1 +6M3 const_15 C17 C18 C19 C20 0.000 0.0 1 +6M3 const_16 C18 C19 C20 C13 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -255,65 +306,91 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -6M3 chir_1 C24 O25 C6 C23 positive -6M3 chir_2 C6 N2 C24 C7 positive +6M3 chir_1 C24 O25 C6 C23 positive +6M3 chir_2 C6 N2 C24 C7 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -6M3 plan-1 C1 0.020 -6M3 plan-1 C21 0.020 -6M3 plan-1 C3 0.020 -6M3 plan-1 C5 0.020 -6M3 plan-1 C6 0.020 -6M3 plan-1 H1 0.020 -6M3 plan-1 H14 0.020 -6M3 plan-1 N2 0.020 -6M3 plan-1 N4 0.020 -6M3 plan-2 C12 0.020 -6M3 plan-2 C13 0.020 -6M3 plan-2 C16 0.020 -6M3 plan-2 C17 0.020 -6M3 plan-2 C18 0.020 -6M3 plan-2 C19 0.020 -6M3 plan-2 C20 0.020 -6M3 plan-2 CL1 0.020 -6M3 plan-2 H3 0.020 -6M3 plan-2 H4 0.020 -6M3 plan-2 H5 0.020 -6M3 plan-2 H6 0.020 -6M3 plan-3 C10 0.020 -6M3 plan-3 C11 0.020 -6M3 plan-3 C12 0.020 -6M3 plan-3 C13 0.020 -6M3 plan-3 C14 0.020 -6M3 plan-3 C6 0.020 -6M3 plan-3 C7 0.020 -6M3 plan-3 C8 0.020 -6M3 plan-3 C9 0.020 -6M3 plan-3 H16 0.020 -6M3 plan-3 H17 0.020 -6M3 plan-3 H2 0.020 +6M3 plan-1 C1 0.020 +6M3 plan-1 C21 0.020 +6M3 plan-1 C3 0.020 +6M3 plan-1 C5 0.020 +6M3 plan-1 C6 0.020 +6M3 plan-1 H1 0.020 +6M3 plan-1 H14 0.020 +6M3 plan-1 N2 0.020 +6M3 plan-1 N4 0.020 +6M3 plan-2 C12 0.020 +6M3 plan-2 C13 0.020 +6M3 plan-2 C16 0.020 +6M3 plan-2 C17 0.020 +6M3 plan-2 C18 0.020 +6M3 plan-2 C19 0.020 +6M3 plan-2 C20 0.020 +6M3 plan-2 CL1 0.020 +6M3 plan-2 H3 0.020 +6M3 plan-2 H4 0.020 +6M3 plan-2 H5 0.020 +6M3 plan-2 H6 0.020 +6M3 plan-3 C10 0.020 +6M3 plan-3 C11 0.020 +6M3 plan-3 C12 0.020 +6M3 plan-3 C13 0.020 +6M3 plan-3 C14 0.020 +6M3 plan-3 C6 0.020 +6M3 plan-3 C7 0.020 +6M3 plan-3 C8 0.020 +6M3 plan-3 C9 0.020 +6M3 plan-3 H16 0.020 +6M3 plan-3 H17 0.020 +6M3 plan-3 H2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6M3 ring-1 C1 YES +6M3 ring-1 C3 YES +6M3 ring-1 N2 YES +6M3 ring-1 N4 YES +6M3 ring-1 C5 YES +6M3 ring-2 C13 YES +6M3 ring-2 C16 YES +6M3 ring-2 C17 YES +6M3 ring-2 C18 YES +6M3 ring-2 C19 YES +6M3 ring-2 C20 YES +6M3 ring-3 C11 YES +6M3 ring-3 C12 YES +6M3 ring-3 C7 YES +6M3 ring-3 C8 YES +6M3 ring-3 C9 YES +6M3 ring-3 C10 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -6M3 SMILES ACDLabs 12.01 c21cncn1C(C(CCC2)O)c3c(cc(C#N)cc3)c4c(Cl)cccc4 -6M3 InChI InChI 1.03 InChI=1S/C21H18ClN3O/c22-19-6-2-1-5-16(19)18-10-14(11-23)8-9-17(18)21-20(26)7-3-4-15-12-24-13-25(15)21/h1-2,5-6,8-10,12-13,20-21,26H,3-4,7H2/t20-,21-/m0/s1 -6M3 InChIKey InChI 1.03 FKEZMHCTDJKGQH-SFTDATJTSA-N -6M3 SMILES_CANONICAL CACTVS 3.385 O[C@H]1CCCc2cncn2[C@H]1c3ccc(cc3c4ccccc4Cl)C#N -6M3 SMILES CACTVS 3.385 O[CH]1CCCc2cncn2[CH]1c3ccc(cc3c4ccccc4Cl)C#N -6M3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 c1ccc(c(c1)c2cc(ccc2[C@H]3[C@H](CCCc4n3cnc4)O)C#N)Cl -6M3 SMILES "OpenEye OEToolkits" 2.0.4 c1ccc(c(c1)c2cc(ccc2C3C(CCCc4n3cnc4)O)C#N)Cl +6M3 SMILES ACDLabs 12.01 "c21cncn1C(C(CCC2)O)c3c(cc(C#N)cc3)c4c(Cl)cccc4" +6M3 InChI InChI 1.03 "InChI=1S/C21H18ClN3O/c22-19-6-2-1-5-16(19)18-10-14(11-23)8-9-17(18)21-20(26)7-3-4-15-12-24-13-25(15)21/h1-2,5-6,8-10,12-13,20-21,26H,3-4,7H2/t20-,21-/m0/s1" +6M3 InChIKey InChI 1.03 FKEZMHCTDJKGQH-SFTDATJTSA-N +6M3 SMILES_CANONICAL CACTVS 3.385 "O[C@H]1CCCc2cncn2[C@H]1c3ccc(cc3c4ccccc4Cl)C#N" +6M3 SMILES CACTVS 3.385 "O[CH]1CCCc2cncn2[CH]1c3ccc(cc3c4ccccc4Cl)C#N" +6M3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(c(c1)c2cc(ccc2[C@H]3[C@H](CCCc4n3cnc4)O)C#N)Cl" +6M3 SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(c(c1)c2cc(ccc2C3C(CCCc4n3cnc4)O)C#N)Cl" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6M3 acedrg 243 "dictionary generator" -6M3 acedrg_database 11 "data source" -6M3 rdkit 2017.03.2 "Chemoinformatics tool" -6M3 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6M3 acedrg 326 "dictionary generator" +6M3 acedrg_database 12 "data source" +6M3 rdkit 2023.03.3 "Chemoinformatics tool" +6M3 servalcat 0.4.120 'optimization tool' diff --git a/6/6NR.cif b/6/6NR.cif index 713167798..5b9e5658c 100644 --- a/6/6NR.cif +++ b/6/6NR.cif @@ -13,121 +13,175 @@ data_comp_6NR loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6NR C4 C CR56 0 17.943 61.380 -9.943 -6NR C5 C CR56 0 16.797 62.099 -10.309 -6NR C6 C CR6 0 15.680 61.341 -10.744 -6NR N1 N NRD6 0 15.774 59.994 -10.782 -6NR C7 C CR5 0 17.111 63.488 -10.125 -6NR C8 C CR15 0 18.404 63.563 -9.664 -6NR N3 N NRD6 0 18.050 60.033 -9.976 -6NR O O O 0 26.674 64.709 -2.877 -6NR C C C 0 25.462 64.452 -3.019 -6NR OXT O OC -1 24.523 65.027 -2.433 -6NR CA C CH1 0 25.096 63.330 -4.000 -6NR N N NT3 1 23.895 62.599 -3.507 -6NR CB C CH2 0 24.868 63.917 -5.401 -6NR CG C CH2 0 23.624 64.788 -5.541 -6NR SD S S2 0 23.367 65.364 -7.237 -6NR "C5'" C CH2 0 21.790 64.592 -7.682 -6NR "C4'" C CH1 0 21.837 63.086 -7.796 -6NR "C3'" C CH1 0 22.533 62.553 -9.048 -6NR "O3'" O OH1 0 23.161 61.304 -8.784 -6NR "C2'" C CH1 0 21.366 62.423 -10.029 -6NR "O2'" O OH1 0 21.610 61.497 -11.066 -6NR "O4'" O O2 0 20.484 62.575 -7.854 -6NR "C1'" C CH1 0 20.260 61.938 -9.095 -6NR N9 N NR5 0 18.912 62.272 -9.554 -6NR C2 C CR16 0 16.935 59.440 -10.401 -6NR CN C CSP 0 16.252 64.596 -10.369 -6NR NN N NSP 0 15.591 65.515 -10.563 -6NR N6 N NH2 0 14.523 61.899 -11.122 -6NR H1 H H 0 18.880 64.347 -9.455 -6NR H3 H H 0 25.846 62.693 -4.036 -6NR H4 H H 0 24.131 62.043 -2.825 -6NR H5 H H 0 23.534 62.100 -4.179 -6NR H6 H H 0 23.264 63.183 -3.203 -6NR H7 H H 0 24.806 63.178 -6.038 -6NR H8 H H 0 25.652 64.449 -5.645 -6NR H9 H H 0 23.703 65.570 -4.955 -6NR H10 H H 0 22.834 64.278 -5.262 -6NR H11 H H 0 21.502 64.948 -8.518 -6NR H12 H H 0 21.142 64.823 -7.021 -6NR H13 H H 0 22.285 62.717 -6.995 -6NR H14 H H 0 23.197 63.208 -9.385 -6NR H15 H H 0 23.942 61.450 -8.485 -6NR H16 H H 0 21.136 63.311 -10.412 -6NR H17 H H 0 22.293 61.746 -11.506 -6NR H18 H H 0 20.343 60.955 -8.984 -6NR H19 H H 0 16.966 58.496 -10.440 -6NR H20 H H 0 13.764 61.563 -10.839 -6NR H21 H H 0 14.531 62.598 -11.652 +6NR C4 C1 C CR56 0 17.971 61.302 -10.068 +6NR C5 C2 C CR56 0 16.805 61.990 -10.393 +6NR C6 C3 C CR6 0 15.850 61.288 -11.174 +6NR N1 N1 N N20 0 16.119 60.022 -11.549 +6NR C7 C4 C CR5 0 16.924 63.294 -9.803 +6NR C8 C5 C CR15 0 18.135 63.338 -9.160 +6NR N3 N2 N N20 0 18.253 60.036 -10.435 +6NR O O1 O O 0 26.934 65.174 -3.291 +6NR C C6 C C 0 25.745 64.792 -3.207 +6NR OXT O2 O OC -1 24.886 65.263 -2.423 +6NR CA C7 C CH1 0 25.314 63.647 -4.148 +6NR N N3 N NT3 1 24.242 62.835 -3.499 +6NR CB C8 C CH2 0 24.889 64.194 -5.526 +6NR CG C9 C CH2 0 23.678 65.130 -5.562 +6NR SD S1 S S2 0 23.114 65.456 -7.258 +6NR "C5'" C10 C CH2 0 21.549 64.550 -7.421 +6NR "C4'" C11 C CH1 0 21.657 63.041 -7.534 +6NR "C3'" C12 C CH1 0 22.371 62.456 -8.763 +6NR "O3'" O3 O OH1 0 23.132 61.304 -8.412 +6NR "C2'" C13 C CH1 0 21.223 62.113 -9.729 +6NR "O2'" O4 O OH1 0 21.485 61.004 -10.566 +6NR "O4'" O5 O O2 0 20.321 62.490 -7.576 +6NR "C1'" C14 C CH1 0 20.075 61.777 -8.789 +6NR N9 N4 N NH0 0 18.772 62.125 -9.315 +6NR C2 C15 C CR16 0 17.283 59.490 -11.161 +6NR CN C16 C CSP 0 15.972 64.347 -9.870 +6NR NN N5 N NSP 0 15.206 65.194 -9.925 +6NR N6 N6 N NH2 0 14.682 61.819 -11.566 +6NR H1 H1 H H 0 18.472 64.078 -8.685 +6NR H3 H3 H H 0 26.098 63.054 -4.274 +6NR H4 H4 H H 0 24.587 62.432 -2.770 +6NR H5 H5 H H 0 23.929 62.195 -4.053 +6NR H6 H6 H H 0 23.554 63.348 -3.220 +6NR H7 H7 H H 0 25.656 64.670 -5.910 +6NR H8 H8 H H 0 24.703 63.428 -6.110 +6NR H9 H9 H H 0 22.941 64.736 -5.054 +6NR H10 H10 H H 0 23.913 65.982 -5.142 +6NR H11 H11 H H 0 20.994 64.762 -6.640 +6NR H12 H12 H H 0 21.082 64.890 -8.214 +6NR H13 H13 H H 0 22.094 62.691 -6.719 +6NR H14 H14 H H 0 22.969 63.127 -9.182 +6NR H15 H15 H H 0 23.836 61.522 -8.006 +6NR H16 H16 H H 0 20.988 62.908 -10.274 +6NR H17 H17 H H 0 22.038 61.212 -11.165 +6NR H18 H18 H H 0 20.095 60.803 -8.589 +6NR H19 H19 H H 0 17.437 58.600 -11.442 +6NR H20 H20 H H 0 14.122 61.342 -12.051 +6NR H21 H21 H H 0 14.463 62.639 -11.350 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6NR C4 'C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<2>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>}' +6NR C5 'C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]N){1|C<3>,1|C<4>,1|H<1>}' +6NR C6 'C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NHH){1|C<2>,1|C<3>,1|H<1>,1|N<2>,1|N<3>}' +6NR N1 'N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){2|C<3>}' +6NR C7 'C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN){1|C<4>,1|N<3>,2|N<2>}' +6NR C8 'C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}' +6NR N3 'N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,3|C<3>}' +6NR O O(CCO) +6NR C C(CCHN)(O)2 +6NR OXT O(CCO) +6NR CA C(CCHH)(NH3)(COO)(H) +6NR N N(CCCH)(H)3 +6NR CB C(CCHN)(CHHS)(H)2 +6NR CG C(CCHH)(SC)(H)2 +6NR SD 'S(CC[5]HH)(CCHH)' +6NR "C5'" 'C(C[5]C[5]O[5]H)(SC)(H)2' +6NR "C4'" 'C[5](C[5]C[5]HO)(O[5]C[5])(CHHS)(H){1|N<3>,1|O<2>,2|H<1>}' +6NR "C3'" 'C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>}' +6NR "O3'" 'O(C[5]C[5]2H)(H)' +6NR "C2'" 'C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>}' +6NR "O2'" 'O(C[5]C[5]2H)(H)' +6NR "O4'" 'O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>}' +6NR "C1'" 'C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>,3|H<1>}' +6NR N9 'N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H){1|C<2>,1|H<1>,1|O<2>,2|C<3>,2|C<4>}' +6NR C2 'C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>}' +6NR CN 'C(C[5a]C[5a,6a]C[5a])(N)' +6NR NN 'N(CC[5a])' +6NR N6 'N(C[6a]C[5a,6a]N[6a])(H)2' +6NR H1 'H(C[5a]C[5a]N[5a])' +6NR H3 H(CCCN) +6NR H4 H(NCHH) +6NR H5 H(NCHH) +6NR H6 H(NCHH) +6NR H7 H(CCCH) +6NR H8 H(CCCH) +6NR H9 H(CCHS) +6NR H10 H(CCHS) +6NR H11 'H(CC[5]HS)' +6NR H12 'H(CC[5]HS)' +6NR H13 'H(C[5]C[5]O[5]C)' +6NR H14 'H(C[5]C[5]2O)' +6NR H15 'H(OC[5])' +6NR H16 'H(C[5]C[5]2O)' +6NR H17 'H(OC[5])' +6NR H18 'H(C[5]N[5a]C[5]O[5])' +6NR H19 'H(C[6a]N[6a]2)' +6NR H20 'H(NC[6a]H)' +6NR H21 'H(NC[6a]H)' loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6NR "C2'" "O2'" SINGLE n 1.411 0.0100 1.411 0.0100 -6NR CN NN TRIPLE n 1.149 0.0200 1.149 0.0200 -6NR C6 N6 SINGLE n 1.339 0.0100 1.339 0.0100 -6NR C7 CN SINGLE n 1.423 0.0100 1.423 0.0100 -6NR C5 C7 SINGLE y 1.438 0.0100 1.438 0.0100 -6NR C7 C8 DOUBLE y 1.379 0.0200 1.379 0.0200 -6NR C5 C6 DOUBLE y 1.415 0.0101 1.415 0.0101 -6NR C6 N1 SINGLE y 1.347 0.0100 1.347 0.0100 -6NR "C2'" "C1'" SINGLE n 1.527 0.0100 1.527 0.0100 -6NR "C3'" "C2'" SINGLE n 1.531 0.0100 1.531 0.0100 -6NR C4 C5 SINGLE y 1.397 0.0119 1.397 0.0119 -6NR C8 N9 SINGLE y 1.390 0.0100 1.390 0.0100 +6NR "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 +6NR CN NN TRIPLE n 1.143 0.0100 1.143 0.0100 +6NR C6 N6 SINGLE n 1.339 0.0104 1.339 0.0104 +6NR C7 CN SINGLE n 1.421 0.0100 1.421 0.0100 +6NR C5 C7 SINGLE y 1.436 0.0100 1.436 0.0100 +6NR C7 C8 DOUBLE y 1.376 0.0154 1.376 0.0154 +6NR C5 C6 DOUBLE y 1.416 0.0115 1.416 0.0115 +6NR C6 N1 SINGLE y 1.348 0.0100 1.348 0.0100 +6NR "C2'" "C1'" SINGLE n 1.519 0.0100 1.519 0.0100 +6NR "C3'" "C2'" SINGLE n 1.532 0.0103 1.532 0.0103 +6NR C4 C5 SINGLE y 1.390 0.0100 1.390 0.0100 +6NR C8 N9 SINGLE y 1.377 0.0100 1.377 0.0100 6NR N1 C2 DOUBLE y 1.339 0.0100 1.339 0.0100 -6NR C4 N9 SINGLE y 1.369 0.0100 1.369 0.0100 -6NR C4 N3 DOUBLE y 1.346 0.0100 1.346 0.0100 -6NR "C1'" N9 SINGLE n 1.458 0.0155 1.458 0.0155 +6NR C4 N9 SINGLE y 1.370 0.0100 1.370 0.0100 +6NR C4 N3 DOUBLE y 1.347 0.0100 1.347 0.0100 +6NR "C1'" N9 SINGLE n 1.445 0.0100 1.445 0.0100 6NR N3 C2 SINGLE y 1.329 0.0100 1.329 0.0100 6NR "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 -6NR "O4'" "C1'" SINGLE n 1.412 0.0100 1.412 0.0100 -6NR "C4'" "C3'" SINGLE n 1.528 0.0117 1.528 0.0117 -6NR "C4'" "O4'" SINGLE n 1.446 0.0100 1.446 0.0100 -6NR "C5'" "C4'" SINGLE n 1.510 0.0135 1.510 0.0135 -6NR SD "C5'" SINGLE n 1.810 0.0169 1.810 0.0169 -6NR CG SD SINGLE n 1.810 0.0200 1.810 0.0200 -6NR CB CG SINGLE n 1.517 0.0200 1.517 0.0200 -6NR CA CB SINGLE n 1.532 0.0100 1.532 0.0100 -6NR CA N SINGLE n 1.488 0.0100 1.488 0.0100 -6NR C CA SINGLE n 1.533 0.0100 1.533 0.0100 -6NR O C DOUBLE n 1.247 0.0187 1.247 0.0187 -6NR C OXT SINGLE n 1.247 0.0187 1.247 0.0187 -6NR C8 H1 SINGLE n 1.082 0.0130 0.941 0.0142 -6NR CA H3 SINGLE n 1.089 0.0100 0.985 0.0200 -6NR N H4 SINGLE n 1.036 0.0160 0.911 0.0200 -6NR N H5 SINGLE n 1.036 0.0160 0.911 0.0200 -6NR N H6 SINGLE n 1.036 0.0160 0.911 0.0200 -6NR CB H7 SINGLE n 1.089 0.0100 0.978 0.0200 -6NR CB H8 SINGLE n 1.089 0.0100 0.978 0.0200 -6NR CG H9 SINGLE n 1.089 0.0100 0.981 0.0122 -6NR CG H10 SINGLE n 1.089 0.0100 0.981 0.0122 -6NR "C5'" H11 SINGLE n 1.089 0.0100 0.954 0.0200 -6NR "C5'" H12 SINGLE n 1.089 0.0100 0.954 0.0200 -6NR "C4'" H13 SINGLE n 1.089 0.0100 0.989 0.0197 -6NR "C3'" H14 SINGLE n 1.089 0.0100 0.992 0.0200 -6NR "O3'" H15 SINGLE n 0.970 0.0120 0.849 0.0200 -6NR "C2'" H16 SINGLE n 1.089 0.0100 0.994 0.0200 -6NR "O2'" H17 SINGLE n 0.970 0.0120 0.849 0.0200 -6NR "C1'" H18 SINGLE n 1.089 0.0100 0.993 0.0200 -6NR C2 H19 SINGLE n 1.082 0.0130 0.945 0.0200 -6NR N6 H20 SINGLE n 1.016 0.0100 0.877 0.0200 -6NR N6 H21 SINGLE n 1.016 0.0100 0.877 0.0200 +6NR "O4'" "C1'" SINGLE n 1.428 0.0100 1.428 0.0100 +6NR "C4'" "C3'" SINGLE n 1.527 0.0118 1.527 0.0118 +6NR "C4'" "O4'" SINGLE n 1.445 0.0100 1.445 0.0100 +6NR "C5'" "C4'" SINGLE n 1.510 0.0100 1.510 0.0100 +6NR SD "C5'" SINGLE n 1.812 0.0137 1.812 0.0137 +6NR CG SD SINGLE n 1.814 0.0200 1.814 0.0200 +6NR CB CG SINGLE n 1.517 0.0186 1.517 0.0186 +6NR CA CB SINGLE n 1.533 0.0100 1.533 0.0100 +6NR CA N SINGLE n 1.487 0.0100 1.487 0.0100 +6NR C CA SINGLE n 1.538 0.0113 1.538 0.0113 +6NR O C DOUBLE n 1.251 0.0183 1.251 0.0183 +6NR C OXT SINGLE n 1.251 0.0183 1.251 0.0183 +6NR C8 H1 SINGLE n 1.085 0.0150 0.942 0.0157 +6NR CA H3 SINGLE n 1.092 0.0100 0.991 0.0200 +6NR N H4 SINGLE n 1.018 0.0520 0.902 0.0102 +6NR N H5 SINGLE n 1.018 0.0520 0.902 0.0102 +6NR N H6 SINGLE n 1.018 0.0520 0.902 0.0102 +6NR CB H7 SINGLE n 1.092 0.0100 0.981 0.0141 +6NR CB H8 SINGLE n 1.092 0.0100 0.981 0.0141 +6NR CG H9 SINGLE n 1.092 0.0100 0.978 0.0200 +6NR CG H10 SINGLE n 1.092 0.0100 0.978 0.0200 +6NR "C5'" H11 SINGLE n 1.092 0.0100 0.981 0.0174 +6NR "C5'" H12 SINGLE n 1.092 0.0100 0.981 0.0174 +6NR "C4'" H13 SINGLE n 1.092 0.0100 0.989 0.0200 +6NR "C3'" H14 SINGLE n 1.092 0.0100 0.991 0.0200 +6NR "O3'" H15 SINGLE n 0.972 0.0180 0.839 0.0200 +6NR "C2'" H16 SINGLE n 1.092 0.0100 0.991 0.0200 +6NR "O2'" H17 SINGLE n 0.972 0.0180 0.839 0.0200 +6NR "C1'" H18 SINGLE n 1.092 0.0100 0.994 0.0114 +6NR C2 H19 SINGLE n 1.085 0.0150 0.946 0.0200 +6NR N6 H20 SINGLE n 1.013 0.0120 0.880 0.0200 +6NR N6 H21 SINGLE n 1.013 0.0120 0.880 0.0200 loop_ _chem_comp_angle.comp_id @@ -136,94 +190,94 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6NR C5 C4 N9 108.421 1.50 -6NR C5 C4 N3 124.940 1.50 -6NR N9 C4 N3 126.639 1.50 -6NR C7 C5 C6 136.499 2.28 -6NR C7 C5 C4 106.875 1.50 -6NR C6 C5 C4 116.626 1.50 -6NR N6 C6 C5 122.913 1.50 -6NR N6 C6 N1 117.906 1.50 -6NR C5 C6 N1 119.181 1.50 -6NR C6 N1 C2 118.047 1.50 -6NR CN C7 C5 126.628 1.50 -6NR CN C7 C8 125.236 2.24 -6NR C5 C7 C8 108.136 1.50 -6NR C7 C8 N9 108.108 2.30 -6NR C7 C8 H1 126.834 1.50 -6NR N9 C8 H1 125.059 1.50 -6NR C4 N3 C2 111.930 1.50 -6NR CA C O 117.124 1.50 -6NR CA C OXT 117.124 1.50 -6NR O C OXT 125.752 1.50 -6NR CB CA N 110.906 1.50 -6NR CB CA C 109.344 1.50 -6NR CB CA H3 109.670 1.50 -6NR N CA C 109.241 1.50 -6NR N CA H3 108.487 1.50 -6NR C CA H3 108.824 1.50 -6NR CA N H4 110.062 1.93 -6NR CA N H5 110.062 1.93 -6NR CA N H6 110.062 1.93 -6NR H4 N H5 109.028 2.41 -6NR H4 N H6 109.028 2.41 -6NR H5 N H6 109.028 2.41 -6NR CG CB CA 113.476 1.50 -6NR CG CB H7 108.955 1.50 -6NR CG CB H8 108.955 1.50 -6NR CA CB H7 108.666 1.50 -6NR CA CB H8 108.666 1.50 -6NR H7 CB H8 107.698 1.50 -6NR SD CG CB 113.263 2.33 -6NR SD CG H9 108.654 1.50 -6NR SD CG H10 108.654 1.50 -6NR CB CG H9 109.206 1.50 -6NR CB CG H10 109.206 1.50 -6NR H9 CG H10 107.939 1.50 -6NR "C5'" SD CG 102.171 1.96 -6NR "C4'" "C5'" SD 113.180 3.00 -6NR "C4'" "C5'" H11 108.376 1.50 -6NR "C4'" "C5'" H12 108.376 1.50 -6NR SD "C5'" H11 108.574 1.50 -6NR SD "C5'" H12 108.574 1.50 -6NR H11 "C5'" H12 108.127 1.50 -6NR "C3'" "C4'" "O4'" 105.508 1.50 -6NR "C3'" "C4'" "C5'" 114.880 1.64 -6NR "C3'" "C4'" H13 109.143 1.50 -6NR "O4'" "C4'" "C5'" 109.275 1.50 -6NR "O4'" "C4'" H13 109.115 1.50 -6NR "C5'" "C4'" H13 109.000 1.62 -6NR "C2'" "C3'" "O3'" 111.581 2.83 -6NR "C2'" "C3'" "C4'" 102.352 1.50 -6NR "C2'" "C3'" H14 110.504 1.75 -6NR "O3'" "C3'" "C4'" 110.985 2.41 -6NR "O3'" "C3'" H14 110.380 1.67 -6NR "C4'" "C3'" H14 110.624 1.81 -6NR "C3'" "O3'" H15 108.744 3.00 -6NR "O2'" "C2'" "C1'" 111.715 2.69 -6NR "O2'" "C2'" "C3'" 112.782 2.45 -6NR "O2'" "C2'" H16 110.448 1.97 -6NR "C1'" "C2'" "C3'" 101.239 1.50 -6NR "C1'" "C2'" H16 110.636 1.70 -6NR "C3'" "C2'" H16 110.596 1.51 -6NR "C2'" "O2'" H17 109.103 2.13 -6NR "C1'" "O4'" "C4'" 109.426 1.50 -6NR "C2'" "C1'" N9 113.659 1.50 -6NR "C2'" "C1'" "O4'" 106.047 1.50 -6NR "C2'" "C1'" H18 109.015 1.50 -6NR N9 "C1'" "O4'" 108.583 1.50 -6NR N9 "C1'" H18 109.361 1.50 -6NR "O4'" "C1'" H18 109.807 1.50 -6NR C8 N9 C4 108.460 1.50 -6NR C8 N9 "C1'" 125.595 1.50 -6NR C4 N9 "C1'" 125.945 2.04 -6NR N1 C2 N3 129.276 1.50 -6NR N1 C2 H19 115.341 1.50 -6NR N3 C2 H19 115.383 1.50 -6NR NN CN C7 178.257 1.50 -6NR C6 N6 H20 119.737 1.50 -6NR C6 N6 H21 119.737 1.50 -6NR H20 N6 H21 120.527 1.88 +6NR C5 C4 N9 108.175 1.50 +6NR C5 C4 N3 125.033 1.50 +6NR N9 C4 N3 126.792 1.50 +6NR C7 C5 C6 136.191 3.00 +6NR C7 C5 C4 107.133 1.51 +6NR C6 C5 C4 116.676 1.50 +6NR N6 C6 C5 122.732 1.50 +6NR N6 C6 N1 118.028 1.50 +6NR C5 C6 N1 119.240 1.50 +6NR C6 N1 C2 118.015 1.50 +6NR CN C7 C5 125.659 2.00 +6NR CN C7 C8 126.663 1.50 +6NR C5 C7 C8 107.678 1.50 +6NR C7 C8 N9 108.840 1.50 +6NR C7 C8 H1 125.483 1.50 +6NR N9 C8 H1 125.678 1.50 +6NR C4 N3 C2 111.889 1.50 +6NR CA C O 117.148 1.60 +6NR CA C OXT 117.148 1.60 +6NR O C OXT 125.704 1.50 +6NR CB CA N 110.970 1.50 +6NR CB CA C 109.608 2.17 +6NR CB CA H3 109.550 1.56 +6NR N CA C 109.258 1.50 +6NR N CA H3 108.387 1.58 +6NR C CA H3 108.774 1.79 +6NR CA N H4 109.990 3.00 +6NR CA N H5 109.990 3.00 +6NR CA N H6 109.990 3.00 +6NR H4 N H5 109.032 3.00 +6NR H4 N H6 109.032 3.00 +6NR H5 N H6 109.032 3.00 +6NR CG CB CA 113.978 1.60 +6NR CG CB H7 108.930 1.50 +6NR CG CB H8 108.930 1.50 +6NR CA CB H7 108.606 1.50 +6NR CA CB H8 108.606 1.50 +6NR H7 CB H8 107.726 1.50 +6NR SD CG CB 113.261 3.00 +6NR SD CG H9 108.658 1.55 +6NR SD CG H10 108.658 1.55 +6NR CB CG H9 109.287 1.50 +6NR CB CG H10 109.287 1.50 +6NR H9 CG H10 107.881 1.50 +6NR "C5'" SD CG 102.085 3.00 +6NR "C4'" "C5'" SD 114.172 3.00 +6NR "C4'" "C5'" H11 108.997 1.50 +6NR "C4'" "C5'" H12 108.997 1.50 +6NR SD "C5'" H11 108.541 1.50 +6NR SD "C5'" H12 108.541 1.50 +6NR H11 "C5'" H12 107.917 1.50 +6NR "C3'" "C4'" "O4'" 105.543 1.50 +6NR "C3'" "C4'" "C5'" 114.826 2.47 +6NR "C3'" "C4'" H13 109.150 1.50 +6NR "O4'" "C4'" "C5'" 109.046 1.50 +6NR "O4'" "C4'" H13 109.056 2.47 +6NR "C5'" "C4'" H13 109.612 1.50 +6NR "C2'" "C3'" "O3'" 111.671 3.00 +6NR "C2'" "C3'" "C4'" 102.511 1.50 +6NR "C2'" "C3'" H14 110.454 1.85 +6NR "O3'" "C3'" "C4'" 110.821 3.00 +6NR "O3'" "C3'" H14 110.541 2.08 +6NR "C4'" "C3'" H14 110.726 2.46 +6NR "C3'" "O3'" H15 109.389 3.00 +6NR "O2'" "C2'" "C1'" 110.814 3.00 +6NR "O2'" "C2'" "C3'" 112.677 3.00 +6NR "O2'" "C2'" H16 110.904 1.50 +6NR "C1'" "C2'" "C3'" 101.406 1.50 +6NR "C1'" "C2'" H16 110.342 1.91 +6NR "C3'" "C2'" H16 110.788 1.91 +6NR "C2'" "O2'" H17 109.217 3.00 +6NR "C1'" "O4'" "C4'" 109.526 3.00 +6NR "C2'" "C1'" N9 114.357 1.50 +6NR "C2'" "C1'" "O4'" 106.114 1.65 +6NR "C2'" "C1'" H18 109.222 1.50 +6NR N9 "C1'" "O4'" 109.847 1.50 +6NR N9 "C1'" H18 109.269 1.50 +6NR "O4'" "C1'" H18 109.833 2.53 +6NR C8 N9 C4 108.175 1.50 +6NR C8 N9 "C1'" 126.068 1.50 +6NR C4 N9 "C1'" 125.757 1.50 +6NR N1 C2 N3 129.146 1.50 +6NR N1 C2 H19 115.395 1.50 +6NR N3 C2 H19 115.459 1.50 +6NR NN CN C7 180.000 3.00 +6NR C6 N6 H20 119.917 3.00 +6NR C6 N6 H21 119.917 3.00 +6NR H20 N6 H21 120.166 3.00 loop_ _chem_comp_tor.comp_id @@ -235,33 +289,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6NR 'const_sp2_sp2_1' N9 C4 C5 C7 0.000 5.0 2 -6NR 'const_27' C5 C4 N9 C8 0.000 10.0 2 -6NR 'const_31' C5 C4 N3 C2 0.000 10.0 2 -6NR 'sp3_sp3_73' CB CA N H4 180.000 10.0 3 -6NR 'sp3_sp3_64' N CA CB CG 180.000 10.0 3 -6NR 'sp3_sp3_55' CA CB CG SD 180.000 10.0 3 -6NR 'sp3_sp3_52' CB CG SD "C5'" 180.000 10.0 3 -6NR 'sp3_sp3_49' "C4'" "C5'" SD CG 180.000 10.0 3 -6NR 'sp3_sp3_40' "C3'" "C4'" "C5'" SD 180.000 10.0 3 -6NR 'sp3_sp3_5' "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 -6NR 'sp3_sp3_38' "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 -6NR 'sp3_sp3_34' "C2'" "C3'" "O3'" H15 180.000 10.0 3 -6NR 'sp3_sp3_14' "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 -6NR 'sp3_sp3_31' "C1'" "C2'" "O2'" H17 180.000 10.0 3 -6NR 'sp3_sp3_23' N9 "C1'" "C2'" "O2'" 60.000 10.0 3 -6NR 'const_sp2_sp2_8' C7 C5 C6 N6 0.000 5.0 2 -6NR 'const_18' C6 C5 C7 CN 0.000 10.0 2 -6NR 'sp3_sp3_28' "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 -6NR 'sp2_sp3_1' C8 N9 "C1'" "C2'" 150.000 10.0 6 -6NR 'sp2_sp2_1' C5 C6 N6 H20 180.000 5.0 2 -6NR 'const_10' N6 C6 N1 C2 180.000 10.0 2 -6NR 'const_11' N3 C2 N1 C6 0.000 10.0 2 -6NR 'other_tor_1' NN CN C7 C5 90.000 10.0 1 -6NR 'const_21' CN C7 C8 N9 180.000 10.0 2 -6NR 'const_23' C7 C8 N9 C4 0.000 10.0 2 -6NR 'const_13' N1 C2 N3 C4 0.000 10.0 2 -6NR 'sp2_sp3_7' O C CA CB 0.000 10.0 6 +6NR 'const_0' N9 C4 C5 C7 0.000 0.0 1 +6NR 'const_1' C5 C4 N9 C8 0.000 0.0 1 +6NR 'const_2' C5 C4 N3 C2 0.000 0.0 1 +6NR 'sp3_sp3_1' CB CA N H4 180.000 10.0 3 +6NR 'sp3_sp3_2' N CA CB CG 180.000 10.0 3 +6NR 'sp3_sp3_3' CA CB CG SD 180.000 10.0 3 +6NR 'sp3_sp3_4' CB CG SD "C5'" 180.000 10.0 3 +6NR 'sp3_sp3_5' "C4'" "C5'" SD CG 180.000 10.0 3 +6NR 'sp3_sp3_6' "C3'" "C4'" "C5'" SD 180.000 10.0 3 +6NR 'sp3_sp3_7' "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +6NR 'sp3_sp3_8' "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 +6NR 'sp3_sp3_9' "C2'" "C3'" "O3'" H15 180.000 10.0 3 +6NR 'sp3_sp3_10' "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +6NR 'sp3_sp3_11' "C1'" "C2'" "O2'" H17 180.000 10.0 3 +6NR 'sp3_sp3_12' N9 "C1'" "C2'" "O2'" 60.000 10.0 3 +6NR 'const_3' C7 C5 C6 N6 0.000 0.0 1 +6NR 'const_4' C6 C5 C7 CN 0.000 0.0 1 +6NR 'sp3_sp3_13' "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +6NR 'sp2_sp3_1' C8 N9 "C1'" "C2'" 150.000 20.0 6 +6NR 'sp2_sp2_1' C5 C6 N6 H20 180.000 5.0 2 +6NR 'const_5' N6 C6 N1 C2 180.000 0.0 1 +6NR 'const_6' N3 C2 N1 C6 0.000 0.0 1 +6NR 'const_7' CN C7 C8 N9 180.000 0.0 1 +6NR 'const_8' C7 C8 N9 C4 0.000 0.0 1 +6NR 'const_9' N1 C2 N3 C4 0.000 0.0 1 +6NR 'sp2_sp3_2' O C CA CB 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -283,7 +336,6 @@ _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd 6NR plan-1 "C1'" 0.020 -6NR plan-1 C2 0.020 6NR plan-1 C4 0.020 6NR plan-1 C5 0.020 6NR plan-1 C6 0.020 @@ -291,19 +343,48 @@ _chem_comp_plane_atom.dist_esd 6NR plan-1 C8 0.020 6NR plan-1 CN 0.020 6NR plan-1 H1 0.020 -6NR plan-1 H19 0.020 -6NR plan-1 N1 0.020 6NR plan-1 N3 0.020 -6NR plan-1 N6 0.020 6NR plan-1 N9 0.020 -6NR plan-2 C 0.020 -6NR plan-2 CA 0.020 -6NR plan-2 OXT 0.020 -6NR plan-2 O 0.020 -6NR plan-3 C6 0.020 -6NR plan-3 H20 0.020 -6NR plan-3 H21 0.020 -6NR plan-3 N6 0.020 +6NR plan-2 C2 0.020 +6NR plan-2 C4 0.020 +6NR plan-2 C5 0.020 +6NR plan-2 C6 0.020 +6NR plan-2 C7 0.020 +6NR plan-2 H19 0.020 +6NR plan-2 N1 0.020 +6NR plan-2 N3 0.020 +6NR plan-2 N6 0.020 +6NR plan-2 N9 0.020 +6NR plan-3 C 0.020 +6NR plan-3 CA 0.020 +6NR plan-3 OXT 0.020 +6NR plan-3 O 0.020 +6NR plan-4 C6 0.020 +6NR plan-4 H20 0.020 +6NR plan-4 H21 0.020 +6NR plan-4 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6NR ring-1 C4 YES +6NR ring-1 C5 YES +6NR ring-1 C7 YES +6NR ring-1 C8 YES +6NR ring-1 N9 YES +6NR ring-2 C4 YES +6NR ring-2 C5 YES +6NR ring-2 C6 YES +6NR ring-2 N1 YES +6NR ring-2 N3 YES +6NR ring-2 C2 YES +6NR ring-3 "C4'" NO +6NR ring-3 "C3'" NO +6NR ring-3 "C2'" NO +6NR ring-3 "O4'" NO +6NR ring-3 "C1'" NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -319,14 +400,14 @@ _pdbx_chem_comp_descriptor.descriptor 6NR SMILES 'OpenEye OEToolkits' 2.0.4 'c1c(c2c(ncnc2n1C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N)C#N' loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6NR acedrg 243 'dictionary generator' -6NR 'acedrg_database' 11 'data source' -6NR rdkit 2017.03.2 'Chemoinformatics tool' -6NR refmac5 5.8.0238 'optimization tool' +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6NR acedrg 326 'dictionary generator' +6NR 'acedrg_database' 12 'data source' +6NR rdkit 2023.03.3 'Chemoinformatics tool' +6NR servalcat 0.4.120 'optimization tool' loop_ _chem_comp_alias.comp_id diff --git a/6/6O2.cif b/6/6O2.cif index 9a12b4a66..fc48e091e 100644 --- a/6/6O2.cif +++ b/6/6O2.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,130 +7,186 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6O2 6O2 "[(2~{R},3~{S},4~{R},5~{R})-5-[6-[(3-ethynylphenyl)amino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl sulfamate" NON-POLYMER 49 31 . -# +6O2 6O2 "[(2~{R},3~{S},4~{R},5~{R})-5-[6-[(3-ethynylphenyl)amino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl sulfamate" NON-POLYMER 49 31 . + data_comp_6O2 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6O2 C8 C CR6 0 -4.684 28.448 -11.344 -6O2 C5 C CR6 0 -8.495 25.435 -11.664 -6O2 C6 C CR6 0 -6.609 26.990 -11.077 -6O2 N1 N NRD6 0 -11.122 24.829 -12.512 -6O2 C2 C CH1 0 -11.770 26.228 -15.201 -6O2 N3 N NH1 0 -7.229 25.731 -11.262 -6O2 C4 C CR16 0 -10.537 24.386 -11.398 -6O2 C13 C CSP 0 -2.213 28.818 -12.142 -6O2 C12 C CSP 0 -3.334 28.650 -11.815 -6O2 C7 C CR16 0 -5.305 27.205 -11.525 -6O2 C9 C CR16 0 -5.384 29.475 -10.708 -6O2 C10 C CR16 0 -6.676 29.261 -10.264 -6O2 C11 C CR16 0 -7.291 28.027 -10.444 -6O2 N2 N NRD6 0 -9.300 24.633 -10.938 -6O2 C3 C CR56 0 -10.296 25.626 -13.217 -6O2 C14 C CR56 0 -9.000 25.968 -12.869 -6O2 N4 N NRD5 0 -8.446 26.805 -13.826 -6O2 C15 C CR15 0 -9.395 26.952 -14.716 -6O2 N N NR5 0 -10.543 26.263 -14.411 -6O2 O1 O O2 0 -11.430 25.945 -16.540 -6O2 C16 C CH1 0 -12.528 27.552 -15.213 -6O2 O2 O OH1 0 -13.417 27.647 -14.121 -6O2 C17 C CH1 0 -13.241 27.472 -16.566 -6O2 O3 O OH1 0 -14.424 26.685 -16.513 -6O2 C1 C CH1 0 -12.175 26.802 -17.443 -6O2 C C CH2 0 -11.219 27.755 -18.122 -6O2 O O O2 0 -11.919 28.441 -19.202 -6O2 S S S3 0 -11.163 29.588 -19.966 -6O2 O4 O O 0 -11.926 29.854 -21.136 -6O2 O5 O O 0 -10.926 30.619 -19.018 -6O2 N5 N NT2 0 -9.742 29.017 -20.433 -6O2 H1 H H 0 -12.364 25.524 -14.855 -6O2 H2 H H 0 -6.716 25.038 -11.092 -6O2 H3 H H 0 -11.066 23.819 -10.857 -6O2 H4 H H 0 -1.286 28.897 -12.304 -6O2 H5 H H 0 -4.840 26.505 -11.953 -6O2 H6 H H 0 -4.977 30.314 -10.581 -6O2 H7 H H 0 -7.142 29.953 -9.838 -6O2 H8 H H 0 -8.172 27.891 -10.138 -6O2 H9 H H 0 -9.299 27.477 -15.492 -6O2 H10 H H 0 -11.892 28.316 -15.202 -6O2 H11 H H 0 -12.970 27.669 -13.400 -6O2 H12 H H 0 -13.446 28.381 -16.905 -6O2 H13 H H 0 -15.082 27.192 -16.339 -6O2 H14 H H 0 -12.612 26.247 -18.123 -6O2 H15 H H 0 -10.456 27.253 -18.478 -6O2 H16 H H 0 -10.885 28.404 -17.468 -6O2 H17 H H 0 -9.076 29.563 -20.329 -6O2 H18 H H 0 -9.750 28.580 -21.181 +6O2 C8 C1 C CR6 0 6.521 1.180 -2.075 +6O2 C5 C2 C CR6 0 2.065 0.799 -0.029 +6O2 C6 C3 C CR6 0 4.499 0.959 -0.748 +6O2 N1 N1 N N20 0 -0.276 -0.504 0.876 +6O2 C2 C4 C CH1 0 -2.610 1.564 1.265 +6O2 N3 N2 N NH1 0 3.176 1.429 -0.511 +6O2 C4 C5 C CR16 0 0.882 -1.088 0.596 +6O2 C13 C6 C CSP 0 7.861 2.435 -3.935 +6O2 C12 C7 C CSP 0 7.260 1.873 -3.096 +6O2 C7 C8 C CR16 0 5.227 1.596 -1.749 +6O2 C9 C9 C CR16 0 7.079 0.092 -1.404 +6O2 C10 C10 C CR16 0 6.351 -0.558 -0.429 +6O2 C11 C11 C CR16 0 5.065 -0.150 -0.117 +6O2 N2 N3 N N20 0 2.014 -0.537 0.151 +6O2 C3 C12 C CR56 0 -0.221 0.822 0.663 +6O2 C14 C13 C CR56 0 0.882 1.526 0.217 +6O2 N4 N4 N N20 0 0.586 2.878 0.112 +6O2 C15 C14 C CR15 0 -0.669 2.957 0.482 +6O2 N N5 N NH0 0 -1.219 1.753 0.841 +6O2 O1 O1 O O2 0 -2.703 0.466 2.167 +6O2 C16 C15 C CH1 0 -3.525 1.235 0.083 +6O2 O2 O2 O OH1 0 -4.094 2.409 -0.463 +6O2 C17 C16 C CH1 0 -4.580 0.314 0.719 +6O2 O3 O3 O OH1 0 -5.695 1.018 1.259 +6O2 C1 C17 C CH1 0 -3.823 -0.395 1.856 +6O2 C C18 C CH2 0 -3.298 -1.791 1.594 +6O2 O O4 O O2 0 -4.405 -2.692 1.309 +6O2 S S1 S S3 0 -4.080 -4.152 0.804 +6O2 O4 O5 O O 0 -3.482 -4.832 1.900 +6O2 O5 O6 O O 0 -3.380 -4.036 -0.429 +6O2 N5 N6 N N32 0 -5.464 -4.869 0.495 +6O2 H1 H1 H H 0 -2.942 2.411 1.719 +6O2 H2 H2 H H 0 3.040 2.289 -0.690 +6O2 H3 H3 H H 0 0.908 -2.025 0.725 +6O2 H4 H4 H H 0 8.343 2.885 -4.609 +6O2 H5 H5 H H 0 4.846 2.331 -2.200 +6O2 H6 H6 H H 0 7.951 -0.197 -1.615 +6O2 H7 H7 H H 0 6.729 -1.294 0.026 +6O2 H8 H8 H H 0 4.589 -0.595 0.560 +6O2 H9 H9 H H 0 -1.150 3.767 0.507 +6O2 H10 H10 H H 0 -3.016 0.743 -0.611 +6O2 H11 H11 H H 0 -3.531 2.824 -0.931 +6O2 H12 H12 H H 0 -4.900 -0.341 0.046 +6O2 H13 H13 H H 0 -6.187 1.311 0.643 +6O2 H14 H14 H H 0 -4.415 -0.444 2.648 +6O2 H15 H15 H H 0 -2.683 -1.774 0.832 +6O2 H16 H16 H H 0 -2.805 -2.111 2.380 +6O2 H17 H17 H H 0 -5.942 -4.544 -0.182 +6O2 H18 H18 H H 0 -5.481 -5.756 0.565 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6O2 C8 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|H<1>,1|N<3>} +6O2 C5 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NC[6a]H){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +6O2 C6 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<2>,1|C<3>,1|H<1>} +6O2 N1 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +6O2 C2 C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +6O2 N3 N(C[6a]C[5a,6a]N[6a])(C[6a]C[6a]2)(H) +6O2 C4 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +6O2 C13 C(CC[6a])(H) +6O2 C12 C(C[6a]C[6a]2)(CH) +6O2 C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +6O2 C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +6O2 C10 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|N<3>} +6O2 C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +6O2 N2 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +6O2 C3 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +6O2 C14 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +6O2 N4 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +6O2 C15 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +6O2 N N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +6O2 O1 O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +6O2 C16 C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +6O2 O2 O(C[5]C[5]2H)(H) +6O2 C17 C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +6O2 O3 O(C[5]C[5]2H)(H) +6O2 C1 C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +6O2 C C(C[5]C[5]O[5]H)(OS)(H)2 +6O2 O O(CC[5]HH)(SNOO) +6O2 S S(NHH)(OC)(O)2 +6O2 O4 O(SNOO) +6O2 O5 O(SNOO) +6O2 N5 N(SO3)(H)2 +6O2 H1 H(C[5]N[5a]C[5]O[5]) +6O2 H2 H(NC[6a]2) +6O2 H3 H(C[6a]N[6a]2) +6O2 H4 H(CC) +6O2 H5 H(C[6a]C[6a]2) +6O2 H6 H(C[6a]C[6a]2) +6O2 H7 H(C[6a]C[6a]2) +6O2 H8 H(C[6a]C[6a]2) +6O2 H9 H(C[5a]N[5a]2) +6O2 H10 H(C[5]C[5]2O) +6O2 H11 H(OC[5]) +6O2 H12 H(C[5]C[5]2O) +6O2 H13 H(OC[5]) +6O2 H14 H(C[5]C[5]O[5]C) +6O2 H15 H(CC[5]HO) +6O2 H16 H(CC[5]HO) +6O2 H17 H(NHS) +6O2 H18 H(NHS) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6O2 S N5 SINGLE n 1.601 0.0188 1.601 0.0188 -6O2 S O4 DOUBLE n 1.421 0.0100 1.421 0.0100 -6O2 S O5 DOUBLE n 1.421 0.0100 1.421 0.0100 -6O2 O S SINGLE n 1.571 0.0120 1.571 0.0120 -6O2 C O SINGLE n 1.458 0.0200 1.458 0.0200 -6O2 C1 C SINGLE n 1.511 0.0128 1.511 0.0128 -6O2 C17 C1 SINGLE n 1.535 0.0100 1.535 0.0100 -6O2 O1 C1 SINGLE n 1.451 0.0100 1.451 0.0100 -6O2 C17 O3 SINGLE n 1.422 0.0100 1.422 0.0100 -6O2 C16 C17 SINGLE n 1.531 0.0100 1.531 0.0100 -6O2 C2 O1 SINGLE n 1.409 0.0100 1.409 0.0100 -6O2 C2 C16 SINGLE n 1.525 0.0100 1.525 0.0100 -6O2 C16 O2 SINGLE n 1.411 0.0100 1.411 0.0100 -6O2 C2 N SINGLE n 1.458 0.0100 1.458 0.0100 -6O2 C15 N SINGLE y 1.372 0.0100 1.372 0.0100 -6O2 N4 C15 DOUBLE y 1.310 0.0100 1.310 0.0100 -6O2 C3 N SINGLE y 1.374 0.0101 1.374 0.0101 -6O2 C14 N4 SINGLE y 1.388 0.0100 1.388 0.0100 -6O2 N1 C3 DOUBLE y 1.343 0.0100 1.343 0.0100 -6O2 C3 C14 SINGLE y 1.381 0.0100 1.381 0.0100 -6O2 N1 C4 SINGLE y 1.330 0.0100 1.330 0.0100 -6O2 C5 C14 DOUBLE y 1.407 0.0100 1.407 0.0100 -6O2 C4 N2 DOUBLE y 1.339 0.0100 1.339 0.0100 -6O2 C5 N2 SINGLE y 1.344 0.0100 1.344 0.0100 -6O2 C5 N3 SINGLE n 1.360 0.0100 1.360 0.0100 -6O2 C6 N3 SINGLE n 1.415 0.0100 1.415 0.0100 -6O2 C6 C11 DOUBLE y 1.389 0.0100 1.389 0.0100 -6O2 C10 C11 SINGLE y 1.387 0.0100 1.387 0.0100 -6O2 C6 C7 SINGLE y 1.391 0.0105 1.391 0.0105 -6O2 C9 C10 DOUBLE y 1.379 0.0100 1.379 0.0100 -6O2 C8 C7 DOUBLE y 1.399 0.0100 1.399 0.0100 -6O2 C8 C9 SINGLE y 1.393 0.0100 1.393 0.0100 -6O2 C8 C12 SINGLE n 1.444 0.0100 1.444 0.0100 -6O2 C13 C12 TRIPLE n 1.177 0.0147 1.177 0.0147 -6O2 C2 H1 SINGLE n 1.089 0.0100 0.984 0.0200 -6O2 N3 H2 SINGLE n 1.016 0.0100 0.879 0.0200 -6O2 C4 H3 SINGLE n 1.082 0.0130 0.945 0.0200 -6O2 C13 H4 SINGLE n 1.048 0.0100 0.940 0.0200 -6O2 C7 H5 SINGLE n 1.082 0.0130 0.943 0.0189 -6O2 C9 H6 SINGLE n 1.082 0.0130 0.941 0.0168 -6O2 C10 H7 SINGLE n 1.082 0.0130 0.937 0.0100 -6O2 C11 H8 SINGLE n 1.082 0.0130 0.943 0.0178 -6O2 C15 H9 SINGLE n 1.082 0.0130 0.942 0.0170 -6O2 C16 H10 SINGLE n 1.089 0.0100 0.994 0.0200 -6O2 O2 H11 SINGLE n 0.970 0.0120 0.849 0.0200 -6O2 C17 H12 SINGLE n 1.089 0.0100 0.992 0.0200 -6O2 O3 H13 SINGLE n 0.970 0.0120 0.849 0.0200 -6O2 C1 H14 SINGLE n 1.089 0.0100 0.981 0.0200 -6O2 C H15 SINGLE n 1.089 0.0100 0.980 0.0101 -6O2 C H16 SINGLE n 1.089 0.0100 0.980 0.0101 -6O2 N5 H17 SINGLE n 1.036 0.0160 0.867 0.0200 -6O2 N5 H18 SINGLE n 1.036 0.0160 0.867 0.0200 +6O2 S N5 SINGLE n 1.589 0.0100 1.589 0.0100 +6O2 S O4 DOUBLE n 1.421 0.0100 1.421 0.0100 +6O2 S O5 DOUBLE n 1.421 0.0100 1.421 0.0100 +6O2 O S SINGLE n 1.570 0.0152 1.570 0.0152 +6O2 C O SINGLE n 1.446 0.0200 1.446 0.0200 +6O2 C1 C SINGLE n 1.504 0.0120 1.504 0.0120 +6O2 C17 C1 SINGLE n 1.532 0.0100 1.532 0.0100 +6O2 O1 C1 SINGLE n 1.444 0.0100 1.444 0.0100 +6O2 C17 O3 SINGLE n 1.422 0.0100 1.422 0.0100 +6O2 C16 C17 SINGLE n 1.532 0.0103 1.532 0.0103 +6O2 C2 O1 SINGLE n 1.423 0.0100 1.423 0.0100 +6O2 C2 C16 SINGLE n 1.528 0.0100 1.528 0.0100 +6O2 C16 O2 SINGLE n 1.412 0.0100 1.412 0.0100 +6O2 C2 N SINGLE n 1.462 0.0102 1.462 0.0102 +6O2 C15 N SINGLE y 1.371 0.0100 1.371 0.0100 +6O2 N4 C15 DOUBLE y 1.311 0.0100 1.311 0.0100 +6O2 C3 N SINGLE y 1.374 0.0101 1.374 0.0101 +6O2 C14 N4 SINGLE y 1.388 0.0100 1.388 0.0100 +6O2 N1 C3 DOUBLE y 1.344 0.0100 1.344 0.0100 +6O2 C3 C14 SINGLE y 1.382 0.0100 1.382 0.0100 +6O2 N1 C4 SINGLE y 1.329 0.0100 1.329 0.0100 +6O2 C5 C14 DOUBLE y 1.407 0.0100 1.407 0.0100 +6O2 C4 N2 DOUBLE y 1.338 0.0100 1.338 0.0100 +6O2 C5 N2 SINGLE y 1.349 0.0107 1.349 0.0107 +6O2 C5 N3 SINGLE n 1.359 0.0100 1.359 0.0100 +6O2 C6 N3 SINGLE n 1.414 0.0114 1.414 0.0114 +6O2 C6 C11 DOUBLE y 1.390 0.0108 1.390 0.0108 +6O2 C10 C11 SINGLE y 1.385 0.0100 1.385 0.0100 +6O2 C6 C7 SINGLE y 1.390 0.0100 1.390 0.0100 +6O2 C9 C10 DOUBLE y 1.381 0.0100 1.381 0.0100 +6O2 C8 C7 DOUBLE y 1.398 0.0100 1.398 0.0100 +6O2 C8 C9 SINGLE y 1.396 0.0100 1.396 0.0100 +6O2 C8 C12 SINGLE n 1.439 0.0100 1.439 0.0100 +6O2 C13 C12 TRIPLE n 1.175 0.0200 1.175 0.0200 +6O2 C2 H1 SINGLE n 1.092 0.0100 1.016 0.0200 +6O2 N3 H2 SINGLE n 1.013 0.0120 0.885 0.0200 +6O2 C4 H3 SINGLE n 1.085 0.0150 0.946 0.0200 +6O2 C13 H4 SINGLE n 1.044 0.0220 0.943 0.0200 +6O2 C7 H5 SINGLE n 1.085 0.0150 0.943 0.0181 +6O2 C9 H6 SINGLE n 1.085 0.0150 0.943 0.0163 +6O2 C10 H7 SINGLE n 1.085 0.0150 0.944 0.0135 +6O2 C11 H8 SINGLE n 1.085 0.0150 0.942 0.0189 +6O2 C15 H9 SINGLE n 1.085 0.0150 0.942 0.0168 +6O2 C16 H10 SINGLE n 1.092 0.0100 0.991 0.0200 +6O2 O2 H11 SINGLE n 0.972 0.0180 0.839 0.0200 +6O2 C17 H12 SINGLE n 1.092 0.0100 0.991 0.0200 +6O2 O3 H13 SINGLE n 0.972 0.0180 0.839 0.0200 +6O2 C1 H14 SINGLE n 1.092 0.0100 0.990 0.0200 +6O2 C H15 SINGLE n 1.092 0.0100 0.981 0.0200 +6O2 C H16 SINGLE n 1.092 0.0100 0.981 0.0200 +6O2 N5 H17 SINGLE n 1.018 0.0520 0.890 0.0200 +6O2 N5 H18 SINGLE n 1.018 0.0520 0.890 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -139,93 +194,94 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6O2 C7 C8 C9 119.448 1.50 -6O2 C7 C8 C12 119.652 1.50 -6O2 C9 C8 C12 120.900 1.50 -6O2 C14 C5 N2 118.147 1.50 -6O2 C14 C5 N3 120.003 1.50 -6O2 N2 C5 N3 121.849 1.50 -6O2 N3 C6 C11 119.816 3.00 -6O2 N3 C6 C7 120.949 2.70 -6O2 C11 C6 C7 119.235 1.50 -6O2 C3 N1 C4 110.708 1.50 -6O2 O1 C2 C16 106.047 1.50 -6O2 O1 C2 N 108.477 1.50 -6O2 O1 C2 H1 109.807 1.50 -6O2 C16 C2 N 113.824 1.50 -6O2 C16 C2 H1 109.015 1.50 -6O2 N C2 H1 109.561 1.50 -6O2 C5 N3 C6 129.511 1.50 -6O2 C5 N3 H2 115.551 1.50 -6O2 C6 N3 H2 114.937 1.50 -6O2 N1 C4 N2 129.059 1.50 -6O2 N1 C4 H3 115.492 1.50 -6O2 N2 C4 H3 115.449 1.50 -6O2 C12 C13 H4 178.126 3.00 -6O2 C8 C12 C13 178.059 1.50 -6O2 C6 C7 C8 120.636 1.50 -6O2 C6 C7 H5 119.481 1.50 -6O2 C8 C7 H5 119.883 1.50 -6O2 C10 C9 C8 120.177 1.50 -6O2 C10 C9 H6 119.883 1.50 -6O2 C8 C9 H6 119.940 1.50 -6O2 C11 C10 C9 120.496 1.50 -6O2 C11 C10 H7 119.656 1.50 -6O2 C9 C10 H7 119.848 1.50 -6O2 C6 C11 C10 120.008 1.50 -6O2 C6 C11 H8 119.871 1.50 -6O2 C10 C11 H8 120.121 1.50 -6O2 C4 N2 C5 118.537 1.50 -6O2 N C3 N1 128.168 1.50 -6O2 N C3 C14 105.616 1.50 -6O2 N1 C3 C14 126.216 1.50 -6O2 N4 C14 C3 110.483 1.50 -6O2 N4 C14 C5 132.184 1.50 -6O2 C3 C14 C5 117.333 1.50 -6O2 C15 N4 C14 104.739 1.50 -6O2 N C15 N4 113.469 1.50 -6O2 N C15 H9 123.206 1.50 -6O2 N4 C15 H9 123.326 1.50 -6O2 C2 N C15 126.848 1.91 -6O2 C2 N C3 127.459 1.80 -6O2 C15 N C3 105.693 1.50 -6O2 C1 O1 C2 109.903 1.50 -6O2 C17 C16 C2 101.239 1.50 -6O2 C17 C16 O2 112.782 2.45 -6O2 C17 C16 H10 110.596 1.51 -6O2 C2 C16 O2 111.715 2.69 -6O2 C2 C16 H10 110.636 1.70 -6O2 O2 C16 H10 110.448 1.97 -6O2 C16 O2 H11 109.103 2.13 -6O2 C1 C17 O3 111.281 2.46 -6O2 C1 C17 C16 102.602 1.50 -6O2 C1 C17 H12 110.452 2.54 -6O2 O3 C17 C16 111.581 2.83 -6O2 O3 C17 H12 110.380 1.67 -6O2 C16 C17 H12 110.504 1.75 -6O2 C17 O3 H13 108.744 3.00 -6O2 C C1 C17 114.866 1.63 -6O2 C C1 O1 109.123 1.50 -6O2 C C1 H14 108.962 1.72 -6O2 C17 C1 O1 105.388 1.50 -6O2 C17 C1 H14 109.363 1.86 -6O2 O1 C1 H14 108.947 1.50 -6O2 O C C1 108.904 2.44 -6O2 O C H15 110.152 1.50 -6O2 O C H16 110.152 1.50 -6O2 C1 C H15 109.496 1.62 -6O2 C1 C H16 109.496 1.62 -6O2 H15 C H16 108.493 1.50 -6O2 S O C 118.000 1.50 -6O2 N5 S O4 107.592 1.99 -6O2 N5 S O5 107.592 1.99 -6O2 N5 S O 107.236 3.00 -6O2 O4 S O5 120.154 1.50 -6O2 O4 S O 106.128 3.00 -6O2 O5 S O 106.128 3.00 -6O2 S N5 H17 114.973 3.00 -6O2 S N5 H18 114.973 3.00 -6O2 H17 N5 H18 115.347 3.00 +6O2 C7 C8 C9 119.574 1.50 +6O2 C7 C8 C12 119.746 1.50 +6O2 C9 C8 C12 120.671 1.50 +6O2 C14 C5 N2 118.108 1.50 +6O2 C14 C5 N3 120.582 1.50 +6O2 N2 C5 N3 121.311 3.00 +6O2 N3 C6 C11 119.926 3.00 +6O2 N3 C6 C7 120.818 3.00 +6O2 C11 C6 C7 119.256 1.50 +6O2 C3 N1 C4 110.835 1.50 +6O2 O1 C2 C16 106.114 1.65 +6O2 O1 C2 N 108.577 1.50 +6O2 O1 C2 H1 109.833 2.53 +6O2 C16 C2 N 113.380 2.77 +6O2 C16 C2 H1 109.222 1.50 +6O2 N C2 H1 109.411 1.50 +6O2 C5 N3 C6 129.388 1.50 +6O2 C5 N3 H2 114.973 3.00 +6O2 C6 N3 H2 115.638 1.50 +6O2 N1 C4 N2 128.945 1.50 +6O2 N1 C4 H3 115.559 1.50 +6O2 N2 C4 H3 115.496 1.50 +6O2 C12 C13 H4 180.000 3.00 +6O2 C8 C12 C13 180.000 3.00 +6O2 C6 C7 C8 120.685 1.50 +6O2 C6 C7 H5 119.398 1.50 +6O2 C8 C7 H5 119.917 1.50 +6O2 C10 C9 C8 120.042 1.50 +6O2 C10 C9 H6 119.959 1.50 +6O2 C8 C9 H6 119.999 1.50 +6O2 C11 C10 C9 120.527 1.50 +6O2 C11 C10 H7 119.640 1.50 +6O2 C9 C10 H7 119.833 1.50 +6O2 C6 C11 C10 119.925 1.50 +6O2 C6 C11 H8 119.915 1.50 +6O2 C10 C11 H8 120.160 1.50 +6O2 C4 N2 C5 118.591 1.50 +6O2 N C3 N1 128.113 1.50 +6O2 N C3 C14 105.797 1.50 +6O2 N1 C3 C14 126.090 1.50 +6O2 N4 C14 C3 110.646 1.50 +6O2 N4 C14 C5 131.922 1.50 +6O2 C3 C14 C5 117.432 1.50 +6O2 C15 N4 C14 103.906 1.50 +6O2 N C15 N4 113.692 1.50 +6O2 N C15 H9 122.949 1.50 +6O2 N4 C15 H9 123.359 1.50 +6O2 C2 N C15 127.072 3.00 +6O2 C2 N C3 126.969 2.94 +6O2 C15 N C3 105.958 1.50 +6O2 C1 O1 C2 109.502 2.85 +6O2 C17 C16 C2 101.406 1.50 +6O2 C17 C16 O2 112.677 3.00 +6O2 C17 C16 H10 110.788 1.91 +6O2 C2 C16 O2 110.814 3.00 +6O2 C2 C16 H10 110.342 1.91 +6O2 O2 C16 H10 110.904 1.50 +6O2 C16 O2 H11 109.217 3.00 +6O2 C1 C17 O3 110.713 3.00 +6O2 C1 C17 C16 102.593 1.50 +6O2 C1 C17 H12 110.577 3.00 +6O2 O3 C17 C16 111.671 3.00 +6O2 O3 C17 H12 110.541 2.08 +6O2 C16 C17 H12 110.454 1.85 +6O2 C17 O3 H13 109.389 3.00 +6O2 C C1 C17 114.817 2.32 +6O2 C C1 O1 109.156 1.74 +6O2 C C1 H14 108.056 1.50 +6O2 C17 C1 O1 105.318 1.50 +6O2 C17 C1 H14 109.322 2.54 +6O2 O1 C1 H14 109.120 1.50 +6O2 O C C1 108.559 1.50 +6O2 O C H15 109.918 1.50 +6O2 O C H16 109.918 1.50 +6O2 C1 C H15 110.770 3.00 +6O2 C1 C H16 110.770 3.00 +6O2 H15 C H16 108.559 1.50 +6O2 S O C 117.846 1.56 +6O2 N5 S O4 108.333 1.94 +6O2 N5 S O5 108.333 1.94 +6O2 N5 S O 107.777 1.50 +6O2 O4 S O5 120.382 1.50 +6O2 O4 S O 106.061 3.00 +6O2 O5 S O 106.061 3.00 +6O2 S N5 H17 116.889 3.00 +6O2 S N5 H18 116.889 3.00 +6O2 H17 N5 H18 114.441 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -236,38 +292,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6O2 const_51 C12 C8 C9 C10 180.000 10.0 2 -6O2 other_tor_1 C13 C12 C8 C7 90.000 10.0 1 -6O2 const_sp2_sp2_2 C6 C7 C8 C12 180.000 5.0 2 -6O2 const_17 C11 C10 C9 C8 0.000 10.0 2 -6O2 const_13 C9 C10 C11 C6 0.000 10.0 2 -6O2 const_37 N4 C14 C3 N 0.000 10.0 2 -6O2 const_24 N1 C3 N C2 0.000 10.0 2 -6O2 const_31 C3 C14 N4 C15 0.000 10.0 2 -6O2 const_29 N C15 N4 C14 0.000 10.0 2 -6O2 const_26 N4 C15 N C2 180.000 10.0 2 -6O2 sp3_sp3_5 C C1 O1 C2 180.000 10.0 3 -6O2 const_48 N3 C5 N2 C4 180.000 10.0 2 -6O2 const_36 N4 C14 C5 N3 0.000 10.0 2 -6O2 sp2_sp2_1 C14 C5 N3 C6 180.000 5.0 2 -6O2 sp3_sp3_58 C17 C16 O2 H11 180.000 10.0 3 -6O2 sp3_sp3_20 O2 C16 C17 O3 -60.000 10.0 3 -6O2 sp3_sp3_46 C1 C17 O3 H13 180.000 10.0 3 -6O2 sp3_sp3_11 C C1 C17 O3 60.000 10.0 3 -6O2 sp3_sp3_37 O C C1 C17 180.000 10.0 3 -6O2 sp3_sp3_34 C1 C O S 180.000 10.0 3 -6O2 sp3_sp3_33 C O S N5 60.000 10.0 3 -6O2 sp3_sp3_25 H17 N5 S O4 180.000 10.0 3 -6O2 const_10 C10 C11 C6 N3 180.000 10.0 2 -6O2 sp2_sp2_5 C11 C6 N3 C5 180.000 5.0 2 -6O2 const_sp2_sp2_7 N3 C6 C7 C8 180.000 5.0 2 -6O2 const_42 N C3 N1 C4 180.000 10.0 2 -6O2 const_43 N2 C4 N1 C3 0.000 10.0 2 -6O2 sp2_sp3_1 C15 N C2 O1 150.000 10.0 6 -6O2 sp3_sp3_1 C16 C2 O1 C1 60.000 10.0 3 -6O2 sp3_sp3_52 O2 C16 C2 O1 60.000 10.0 3 -6O2 const_45 N1 C4 N2 C5 0.000 10.0 2 -6O2 other_tor_3 C8 C12 C13 H4 180.000 10.0 1 +6O2 const_0 C12 C8 C9 C10 180.000 0.0 1 +6O2 const_1 C6 C7 C8 C12 180.000 0.0 1 +6O2 const_2 C11 C10 C9 C8 0.000 0.0 1 +6O2 const_3 C9 C10 C11 C6 0.000 0.0 1 +6O2 const_4 N4 C14 C3 N 0.000 0.0 1 +6O2 const_5 N1 C3 N C2 0.000 0.0 1 +6O2 const_6 C3 C14 N4 C15 0.000 0.0 1 +6O2 const_7 N C15 N4 C14 0.000 0.0 1 +6O2 const_8 N4 C15 N C2 180.000 0.0 1 +6O2 sp3_sp3_1 C C1 O1 C2 180.000 10.0 3 +6O2 const_9 N3 C5 N2 C4 180.000 0.0 1 +6O2 const_10 N4 C14 C5 N3 0.000 0.0 1 +6O2 sp2_sp2_1 C14 C5 N3 C6 180.000 5.0 2 +6O2 sp3_sp3_2 C17 C16 O2 H11 180.000 10.0 3 +6O2 sp3_sp3_3 O2 C16 C17 O3 -60.000 10.0 3 +6O2 sp3_sp3_4 C1 C17 O3 H13 180.000 10.0 3 +6O2 sp3_sp3_5 C C1 C17 O3 60.000 10.0 3 +6O2 sp3_sp3_6 O C C1 C17 180.000 10.0 3 +6O2 sp3_sp3_7 C1 C O S 180.000 10.0 3 +6O2 sp3_sp3_8 C O S N5 60.000 10.0 3 +6O2 sp3_sp3_9 H17 N5 S O4 180.000 10.0 3 +6O2 const_11 C10 C11 C6 N3 180.000 0.0 1 +6O2 sp2_sp2_2 C11 C6 N3 C5 180.000 5.0 2 +6O2 const_12 N3 C6 C7 C8 180.000 0.0 1 +6O2 const_13 N C3 N1 C4 180.000 0.0 1 +6O2 const_14 N2 C4 N1 C3 0.000 0.0 1 +6O2 sp2_sp3_1 C15 N C2 O1 150.000 20.0 6 +6O2 sp3_sp3_10 C16 C2 O1 C1 60.000 10.0 3 +6O2 sp3_sp3_11 O2 C16 C2 O1 60.000 10.0 3 +6O2 const_15 N1 C4 N2 C5 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -276,63 +331,100 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -6O2 chir_1 C2 O1 N C16 negative -6O2 chir_2 C16 O2 C2 C17 negative -6O2 chir_3 C17 O3 C1 C16 positive -6O2 chir_4 C1 O1 C17 C negative -6O2 chir_5 S O4 O5 O both +6O2 chir_1 C2 O1 N C16 negative +6O2 chir_2 C16 O2 C2 C17 negative +6O2 chir_3 C17 O3 C1 C16 positive +6O2 chir_4 C1 O1 C17 C negative +6O2 chir_5 S O4 O5 O both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -6O2 plan-1 C14 0.020 -6O2 plan-1 C15 0.020 -6O2 plan-1 C2 0.020 -6O2 plan-1 C3 0.020 -6O2 plan-1 C4 0.020 -6O2 plan-1 C5 0.020 -6O2 plan-1 H3 0.020 -6O2 plan-1 H9 0.020 -6O2 plan-1 N 0.020 -6O2 plan-1 N1 0.020 -6O2 plan-1 N2 0.020 -6O2 plan-1 N3 0.020 -6O2 plan-1 N4 0.020 -6O2 plan-2 C10 0.020 -6O2 plan-2 C11 0.020 -6O2 plan-2 C12 0.020 -6O2 plan-2 C6 0.020 -6O2 plan-2 C7 0.020 -6O2 plan-2 C8 0.020 -6O2 plan-2 C9 0.020 -6O2 plan-2 H5 0.020 -6O2 plan-2 H6 0.020 -6O2 plan-2 H7 0.020 -6O2 plan-2 H8 0.020 -6O2 plan-2 N3 0.020 -6O2 plan-3 C5 0.020 -6O2 plan-3 C6 0.020 -6O2 plan-3 H2 0.020 -6O2 plan-3 N3 0.020 +6O2 plan-1 C10 0.020 +6O2 plan-1 C11 0.020 +6O2 plan-1 C12 0.020 +6O2 plan-1 C6 0.020 +6O2 plan-1 C7 0.020 +6O2 plan-1 C8 0.020 +6O2 plan-1 C9 0.020 +6O2 plan-1 H5 0.020 +6O2 plan-1 H6 0.020 +6O2 plan-1 H7 0.020 +6O2 plan-1 H8 0.020 +6O2 plan-1 N3 0.020 +6O2 plan-2 C14 0.020 +6O2 plan-2 C3 0.020 +6O2 plan-2 C4 0.020 +6O2 plan-2 C5 0.020 +6O2 plan-2 H3 0.020 +6O2 plan-2 N 0.020 +6O2 plan-2 N1 0.020 +6O2 plan-2 N2 0.020 +6O2 plan-2 N3 0.020 +6O2 plan-2 N4 0.020 +6O2 plan-3 C14 0.020 +6O2 plan-3 C15 0.020 +6O2 plan-3 C2 0.020 +6O2 plan-3 C3 0.020 +6O2 plan-3 C5 0.020 +6O2 plan-3 H9 0.020 +6O2 plan-3 N 0.020 +6O2 plan-3 N1 0.020 +6O2 plan-3 N4 0.020 +6O2 plan-4 C5 0.020 +6O2 plan-4 C6 0.020 +6O2 plan-4 H2 0.020 +6O2 plan-4 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6O2 ring-1 C8 YES +6O2 ring-1 C6 YES +6O2 ring-1 C7 YES +6O2 ring-1 C9 YES +6O2 ring-1 C10 YES +6O2 ring-1 C11 YES +6O2 ring-2 C5 YES +6O2 ring-2 N1 YES +6O2 ring-2 C4 YES +6O2 ring-2 N2 YES +6O2 ring-2 C3 YES +6O2 ring-2 C14 YES +6O2 ring-3 C3 YES +6O2 ring-3 C14 YES +6O2 ring-3 N4 YES +6O2 ring-3 C15 YES +6O2 ring-3 N YES +6O2 ring-4 C2 NO +6O2 ring-4 O1 NO +6O2 ring-4 C16 NO +6O2 ring-4 C17 NO +6O2 ring-4 C1 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -6O2 InChI InChI 1.03 InChI=1S/C18H18N6O6S/c1-2-10-4-3-5-11(6-10)23-16-13-17(21-8-20-16)24(9-22-13)18-15(26)14(25)12(30-18)7-29-31(19,27)28/h1,3-6,8-9,12,14-15,18,25-26H,7H2,(H2,19,27,28)(H,20,21,23)/t12-,14-,15-,18-/m1/s1 -6O2 InChIKey InChI 1.03 LZNFQRSVDZCPTR-SCFUHWHPSA-N -6O2 SMILES_CANONICAL CACTVS 3.385 N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(Nc4cccc(c4)C#C)ncnc23 -6O2 SMILES CACTVS 3.385 N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(Nc4cccc(c4)C#C)ncnc23 -6O2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 C#Cc1cccc(c1)Nc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)COS(=O)(=O)N)O)O -6O2 SMILES "OpenEye OEToolkits" 2.0.5 C#Cc1cccc(c1)Nc2c3c(ncn2)n(cn3)C4C(C(C(O4)COS(=O)(=O)N)O)O +6O2 InChI InChI 1.03 "InChI=1S/C18H18N6O6S/c1-2-10-4-3-5-11(6-10)23-16-13-17(21-8-20-16)24(9-22-13)18-15(26)14(25)12(30-18)7-29-31(19,27)28/h1,3-6,8-9,12,14-15,18,25-26H,7H2,(H2,19,27,28)(H,20,21,23)/t12-,14-,15-,18-/m1/s1" +6O2 InChIKey InChI 1.03 LZNFQRSVDZCPTR-SCFUHWHPSA-N +6O2 SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(Nc4cccc(c4)C#C)ncnc23" +6O2 SMILES CACTVS 3.385 "N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(Nc4cccc(c4)C#C)ncnc23" +6O2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C#Cc1cccc(c1)Nc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)COS(=O)(=O)N)O)O" +6O2 SMILES "OpenEye OEToolkits" 2.0.5 "C#Cc1cccc(c1)Nc2c3c(ncn2)n(cn3)C4C(C(C(O4)COS(=O)(=O)N)O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6O2 acedrg 243 "dictionary generator" -6O2 acedrg_database 11 "data source" -6O2 rdkit 2017.03.2 "Chemoinformatics tool" -6O2 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6O2 acedrg 326 "dictionary generator" +6O2 acedrg_database 12 "data source" +6O2 rdkit 2023.03.3 "Chemoinformatics tool" +6O2 servalcat 0.4.120 'optimization tool' diff --git a/6/6QQ.cif b/6/6QQ.cif index 605becd59..a676958d3 100644 --- a/6/6QQ.cif +++ b/6/6QQ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,121 +7,173 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6QQ 6QQ 6-[[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-3-yl]oxy]-5-chloranyl-2-(4-oxidanylidenepentoxy)pyridine-3-carbonitrile NON-POLYMER 45 28 . -# +6QQ 6QQ "6-[[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-3-yl]oxy]-5-chloranyl-2-(4-oxidanylidenepentoxy)pyridine-3-carbonitrile" NON-POLYMER 45 28 . + data_comp_6QQ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6QQ C1 C CH3 0 -38.148 90.443 119.127 -6QQ C2 C C 0 -38.799 91.521 118.338 -6QQ C4 C CH2 0 -39.288 91.165 116.962 -6QQ C5 C CH2 0 -40.787 91.344 116.769 -6QQ C6 C CH2 0 -41.321 90.580 115.581 -6QQ C8 C CR6 0 -41.718 92.258 113.859 -6QQ C12 C CR6 0 -45.727 93.012 115.030 -6QQ C15 C CH2 0 -48.983 91.256 116.099 -6QQ C21 C CR16 0 -45.887 92.750 117.426 -6QQ C23 C CR6 0 -43.186 94.284 112.751 -6QQ C27 C CSP 0 -39.677 93.077 112.702 -6QQ O3 O O 0 -38.932 92.639 118.780 -6QQ O7 O O2 0 -40.945 91.267 114.367 -6QQ N9 N NRD6 0 -43.026 92.343 114.128 -6QQ C10 C CR6 0 -43.737 93.334 113.604 -6QQ O11 O O2 0 -45.072 93.451 113.867 -6QQ C13 C CR16 0 -46.959 92.396 114.870 -6QQ C14 C CR56 0 -47.651 91.952 115.995 -6QQ O16 O O2 0 -49.334 91.274 117.487 -6QQ B17 B B -1 -48.164 91.505 118.312 -6QQ O18 O OH1 0 -48.517 92.449 119.369 -6QQ O19 O OH1 0 -47.710 90.217 118.834 -6QQ C20 C CR56 0 -47.114 92.128 117.266 -6QQ C22 C CR16 0 -45.193 93.199 116.306 -6QQ CL1 CL CL 0 -44.154 95.544 112.084 -6QQ C25 C CR16 0 -41.840 94.211 112.445 -6QQ C26 C CR6 0 -41.082 93.182 113.001 -6QQ N28 N NSP 0 -38.553 93.029 112.465 -6QQ H1 H H 0 -38.652 89.618 119.032 -6QQ H2 H H 0 -38.121 90.696 120.064 -6QQ H3 H H 0 -37.242 90.305 118.806 -6QQ H4 H H 0 -39.051 90.231 116.775 -6QQ H5 H H 0 -38.818 91.726 116.309 -6QQ H6 H H 0 -40.982 92.297 116.652 -6QQ H7 H H 0 -41.252 91.039 117.576 -6QQ H8 H H 0 -42.293 90.498 115.649 -6QQ H9 H H 0 -40.946 89.676 115.575 -6QQ H10 H H 0 -49.661 91.726 115.572 -6QQ H11 H H 0 -48.918 90.333 115.778 -6QQ H12 H H 0 -45.533 92.865 118.294 -6QQ H13 H H 0 -47.325 92.274 114.013 -6QQ H14 H H 0 -47.811 92.732 119.743 -6QQ H15 H H 0 -46.956 90.314 119.210 -6QQ H16 H H 0 -44.357 93.619 116.416 -6QQ H17 H H 0 -41.436 94.838 111.877 +6QQ C1 C1 C CH3 0 -38.021 89.178 118.703 +6QQ C2 C2 C C 0 -37.909 90.396 117.839 +6QQ C4 C3 C CH2 0 -39.012 90.804 116.902 +6QQ C5 C4 C CH2 0 -39.897 91.938 117.420 +6QQ C6 C5 C CH2 0 -41.109 92.251 116.559 +6QQ C8 C6 C CR6 0 -41.624 93.236 114.406 +6QQ C12 C7 C CR6 0 -45.834 92.669 114.937 +6QQ C15 C8 C CH2 0 -49.139 90.917 115.753 +6QQ C21 C9 C CR16 0 -46.275 92.599 117.300 +6QQ C23 C10 C CR6 0 -43.394 93.939 112.455 +6QQ C27 C11 C CSP 0 -39.747 94.150 113.090 +6QQ O3 O1 O O 0 -36.912 91.080 117.881 +6QQ O7 O2 O O 0 -40.699 92.907 115.334 +6QQ N9 N1 N N20 0 -42.902 92.965 114.565 +6QQ C10 C12 C CR6 0 -43.778 93.335 113.650 +6QQ O11 O3 O O 0 -45.102 93.039 113.791 +6QQ C13 C13 C CR16 0 -47.034 92.033 114.677 +6QQ C14 C14 C CR56 0 -47.830 91.640 115.741 +6QQ O16 O4 O O2 0 -49.397 90.584 117.123 +6QQ B17 B1 B B -1 -48.591 91.359 118.037 +6QQ O18 O5 O OH1 0 -49.368 92.430 118.619 +6QQ O19 O6 O OH1 0 -48.010 90.506 119.048 +6QQ C20 C15 C CR56 0 -47.454 91.932 117.047 +6QQ C22 C16 C CR16 0 -45.468 92.988 116.242 +6QQ CL1 CL1 CL CL 0 -44.570 94.367 111.273 +6QQ C25 C17 C CR16 0 -42.059 94.234 112.259 +6QQ C26 C18 C CR6 0 -41.145 93.875 113.248 +6QQ N28 N2 N NSP 0 -38.632 94.369 112.964 +6QQ H1 H1 H H 0 -38.868 88.728 118.560 +6QQ H2 H2 H H 0 -37.952 89.438 119.634 +6QQ H3 H3 H H 0 -37.298 88.569 118.490 +6QQ H4 H4 H H 0 -38.603 91.087 116.062 +6QQ H5 H5 H H 0 -39.573 90.026 116.708 +6QQ H6 H6 H H 0 -40.206 91.706 118.321 +6QQ H7 H7 H H 0 -39.352 92.749 117.497 +6QQ H8 H8 H H 0 -41.590 91.418 116.346 +6QQ H9 H9 H H 0 -41.722 92.837 117.055 +6QQ H10 H10 H H 0 -49.089 90.105 115.206 +6QQ H11 H11 H H 0 -49.852 91.488 115.398 +6QQ H12 H12 H H 0 -46.028 92.791 118.194 +6QQ H13 H13 H H 0 -47.289 91.822 113.795 +6QQ H14 H14 H H 0 -49.708 92.941 118.037 +6QQ H15 H15 H H 0 -48.593 90.143 119.541 +6QQ H16 H16 H H 0 -44.664 93.442 116.418 +6QQ H17 H17 H H 0 -41.756 94.662 111.480 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6QQ C1 C(CCO)(H)3 +6QQ C2 C(CCHH)(CH3)(O) +6QQ C4 C(CCHH)(CCO)(H)2 +6QQ C5 C(CCHH)(CHHO)(H)2 +6QQ C6 C(OC[6a])(CCHH)(H)2 +6QQ C8 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(OC){1|C<3>,1|H<1>,1|O<2>} +6QQ C12 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(OC[6a]){1|C<3>,1|C<4>,1|H<1>} +6QQ C15 C[5](C[5,6a]C[5,6a]C[6a])(O[5]B[5])(H)2{1|H<1>,2|C<3>,2|O<2>} +6QQ C21 C[6a](C[5,6a]C[5,6a]B[5])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,4|O<2>} +6QQ C23 C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(Cl){1|C<2>,1|C<3>} +6QQ C27 C(C[6a]C[6a]2)(N) +6QQ O3 O(CCC) +6QQ O7 O(C[6a]C[6a]N[6a])(CCHH) +6QQ N9 N[6a](C[6a]C[6a]O)2{1|Cl<1>,1|C<2>,1|C<3>} +6QQ C10 C[6a](C[6a]C[6a]Cl)(N[6a]C[6a])(OC[6a]){1|C<3>,1|H<1>,1|O<2>} +6QQ O11 O(C[6a]C[6a]N[6a])(C[6a]C[6a]2) +6QQ C13 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]O)(H){1|B<4>,1|C<3>,1|O<2>,3|H<1>} +6QQ C14 C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]H)(C[5]O[5]HH){1|C<3>,1|H<1>,3|O<2>} +6QQ O16 O[5](B[5]C[5,6a]OO)(C[5]C[5,6a]HH){2|C<3>} +6QQ B17 B[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OH)2{2|C<3>,3|H<1>} +6QQ O18 O(B[5]C[5,6a]O[5]O)(H) +6QQ O19 O(B[5]C[5,6a]O[5]O)(H) +6QQ C20 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(B[5]O[5]OO){1|C<3>,4|H<1>} +6QQ C22 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]O)(H){1|B<4>,1|C<3>,1|H<1>} +6QQ CL1 Cl(C[6a]C[6a]2) +6QQ C25 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|N<2>,2|O<2>} +6QQ C26 C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CN){1|Cl<1>,1|C<3>} +6QQ N28 N(CC[6a]) +6QQ H1 H(CCHH) +6QQ H2 H(CCHH) +6QQ H3 H(CCHH) +6QQ H4 H(CCCH) +6QQ H5 H(CCCH) +6QQ H6 H(CCCH) +6QQ H7 H(CCCH) +6QQ H8 H(CCHO) +6QQ H9 H(CCHO) +6QQ H10 H(C[5]C[5,6a]O[5]H) +6QQ H11 H(C[5]C[5,6a]O[5]H) +6QQ H12 H(C[6a]C[5,6a]C[6a]) +6QQ H13 H(C[6a]C[5,6a]C[6a]) +6QQ H14 H(OB[5]) +6QQ H15 H(OB[5]) +6QQ H16 H(C[6a]C[6a]2) +6QQ H17 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6QQ C23 CL1 SINGLE n 1.723 0.0100 1.723 0.0100 -6QQ C23 C25 DOUBLE y 1.380 0.0117 1.380 0.0117 -6QQ C25 C26 SINGLE y 1.392 0.0107 1.392 0.0107 -6QQ C23 C10 SINGLE y 1.383 0.0108 1.383 0.0108 -6QQ C27 N28 TRIPLE n 1.149 0.0200 1.149 0.0200 -6QQ C27 C26 SINGLE n 1.440 0.0102 1.440 0.0102 -6QQ C8 C26 DOUBLE y 1.408 0.0100 1.408 0.0100 -6QQ C10 O11 SINGLE n 1.362 0.0100 1.362 0.0100 -6QQ N9 C10 DOUBLE y 1.318 0.0100 1.318 0.0100 -6QQ C12 O11 SINGLE n 1.402 0.0100 1.402 0.0100 -6QQ C8 N9 SINGLE y 1.325 0.0125 1.325 0.0125 -6QQ C8 O7 SINGLE n 1.349 0.0100 1.349 0.0100 -6QQ C12 C13 SINGLE y 1.382 0.0100 1.382 0.0100 -6QQ C13 C14 DOUBLE y 1.389 0.0100 1.389 0.0100 -6QQ C6 O7 SINGLE n 1.440 0.0100 1.440 0.0100 -6QQ C12 C22 DOUBLE y 1.387 0.0131 1.387 0.0131 -6QQ C15 C14 SINGLE n 1.505 0.0100 1.505 0.0100 -6QQ C14 C20 SINGLE y 1.389 0.0100 1.389 0.0100 -6QQ C15 O16 SINGLE n 1.428 0.0114 1.428 0.0114 -6QQ C5 C6 SINGLE n 1.507 0.0127 1.507 0.0127 -6QQ C21 C22 SINGLE y 1.389 0.0100 1.389 0.0100 -6QQ C4 C5 SINGLE n 1.519 0.0145 1.519 0.0145 -6QQ C2 C4 SINGLE n 1.497 0.0200 1.497 0.0200 -6QQ C21 C20 DOUBLE y 1.381 0.0124 1.381 0.0124 -6QQ B17 C20 SINGLE n 1.614 0.0149 1.614 0.0149 -6QQ O16 B17 SINGLE n 1.453 0.0200 1.453 0.0200 -6QQ C1 C2 SINGLE n 1.483 0.0200 1.483 0.0200 -6QQ C2 O3 DOUBLE n 1.209 0.0200 1.209 0.0200 -6QQ B17 O19 SINGLE n 1.463 0.0199 1.463 0.0199 -6QQ B17 O18 SINGLE n 1.463 0.0199 1.463 0.0199 -6QQ C1 H1 SINGLE n 1.089 0.0100 0.971 0.0145 -6QQ C1 H2 SINGLE n 1.089 0.0100 0.971 0.0145 -6QQ C1 H3 SINGLE n 1.089 0.0100 0.971 0.0145 -6QQ C4 H4 SINGLE n 1.089 0.0100 0.981 0.0185 -6QQ C4 H5 SINGLE n 1.089 0.0100 0.981 0.0185 -6QQ C5 H6 SINGLE n 1.089 0.0100 0.980 0.0160 -6QQ C5 H7 SINGLE n 1.089 0.0100 0.980 0.0160 -6QQ C6 H8 SINGLE n 1.089 0.0100 0.979 0.0131 -6QQ C6 H9 SINGLE n 1.089 0.0100 0.979 0.0131 -6QQ C15 H10 SINGLE n 1.089 0.0100 0.979 0.0142 -6QQ C15 H11 SINGLE n 1.089 0.0100 0.979 0.0142 -6QQ C21 H12 SINGLE n 1.082 0.0130 0.945 0.0100 -6QQ C13 H13 SINGLE n 1.082 0.0130 0.940 0.0118 -6QQ O18 H14 SINGLE n 0.970 0.0120 0.848 0.0200 -6QQ O19 H15 SINGLE n 0.970 0.0120 0.848 0.0200 -6QQ C22 H16 SINGLE n 1.082 0.0130 0.942 0.0169 -6QQ C25 H17 SINGLE n 1.082 0.0130 0.938 0.0130 +6QQ C23 CL1 SINGLE n 1.721 0.0100 1.721 0.0100 +6QQ C23 C25 DOUBLE y 1.381 0.0125 1.381 0.0125 +6QQ C25 C26 SINGLE y 1.396 0.0100 1.396 0.0100 +6QQ C23 C10 SINGLE y 1.391 0.0100 1.391 0.0100 +6QQ C27 N28 TRIPLE n 1.143 0.0104 1.143 0.0104 +6QQ C27 C26 SINGLE n 1.434 0.0100 1.434 0.0100 +6QQ C8 C26 DOUBLE y 1.407 0.0100 1.407 0.0100 +6QQ C10 O11 SINGLE n 1.359 0.0100 1.359 0.0100 +6QQ N9 C10 DOUBLE y 1.317 0.0100 1.317 0.0100 +6QQ C12 O11 SINGLE n 1.402 0.0102 1.402 0.0102 +6QQ C8 N9 SINGLE y 1.315 0.0100 1.315 0.0100 +6QQ C8 O7 SINGLE n 1.345 0.0100 1.345 0.0100 +6QQ C12 C13 SINGLE y 1.382 0.0100 1.382 0.0100 +6QQ C13 C14 DOUBLE y 1.384 0.0100 1.384 0.0100 +6QQ C6 O7 SINGLE n 1.441 0.0127 1.441 0.0127 +6QQ C12 C22 DOUBLE y 1.389 0.0100 1.389 0.0100 +6QQ C15 C14 SINGLE n 1.494 0.0123 1.494 0.0123 +6QQ C14 C20 SINGLE y 1.391 0.0109 1.391 0.0109 +6QQ C15 O16 SINGLE n 1.430 0.0130 1.430 0.0130 +6QQ C5 C6 SINGLE n 1.511 0.0197 1.511 0.0197 +6QQ C21 C22 SINGLE y 1.388 0.0107 1.388 0.0107 +6QQ C4 C5 SINGLE n 1.527 0.0100 1.527 0.0100 +6QQ C2 C4 SINGLE n 1.497 0.0148 1.497 0.0148 +6QQ C21 C20 DOUBLE y 1.381 0.0124 1.381 0.0124 +6QQ B17 C20 SINGLE n 1.619 0.0168 1.619 0.0168 +6QQ O16 B17 SINGLE n 1.446 0.0200 1.446 0.0200 +6QQ C1 C2 SINGLE n 1.494 0.0100 1.494 0.0100 +6QQ C2 O3 DOUBLE n 1.210 0.0105 1.210 0.0105 +6QQ B17 O19 SINGLE n 1.447 0.0200 1.447 0.0200 +6QQ B17 O18 SINGLE n 1.447 0.0200 1.447 0.0200 +6QQ C1 H1 SINGLE n 1.092 0.0100 0.969 0.0191 +6QQ C1 H2 SINGLE n 1.092 0.0100 0.969 0.0191 +6QQ C1 H3 SINGLE n 1.092 0.0100 0.969 0.0191 +6QQ C4 H4 SINGLE n 1.092 0.0100 0.977 0.0121 +6QQ C4 H5 SINGLE n 1.092 0.0100 0.977 0.0121 +6QQ C5 H6 SINGLE n 1.092 0.0100 0.980 0.0174 +6QQ C5 H7 SINGLE n 1.092 0.0100 0.980 0.0174 +6QQ C6 H8 SINGLE n 1.092 0.0100 0.983 0.0200 +6QQ C6 H9 SINGLE n 1.092 0.0100 0.983 0.0200 +6QQ C15 H10 SINGLE n 1.092 0.0100 0.980 0.0157 +6QQ C15 H11 SINGLE n 1.092 0.0100 0.980 0.0157 +6QQ C21 H12 SINGLE n 1.085 0.0150 0.947 0.0100 +6QQ C13 H13 SINGLE n 1.085 0.0150 0.942 0.0147 +6QQ O18 H14 SINGLE n 0.972 0.0180 0.846 0.0200 +6QQ O19 H15 SINGLE n 0.972 0.0180 0.846 0.0200 +6QQ C22 H16 SINGLE n 1.085 0.0150 0.942 0.0152 +6QQ C25 H17 SINGLE n 1.085 0.0150 0.939 0.0167 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -130,85 +181,86 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6QQ C2 C1 H1 109.690 1.50 -6QQ C2 C1 H2 109.690 1.50 -6QQ C2 C1 H3 109.690 1.50 -6QQ H1 C1 H2 109.400 1.50 -6QQ H1 C1 H3 109.400 1.50 -6QQ H2 C1 H3 109.400 1.50 -6QQ C4 C2 C1 116.808 1.50 -6QQ C4 C2 O3 121.417 1.50 -6QQ C1 C2 O3 121.774 1.50 -6QQ C5 C4 C2 114.397 2.37 -6QQ C5 C4 H4 108.844 1.50 -6QQ C5 C4 H5 108.844 1.50 -6QQ C2 C4 H4 108.742 1.50 -6QQ C2 C4 H5 108.742 1.50 -6QQ H4 C4 H5 107.764 1.50 -6QQ C6 C5 C4 112.111 1.59 -6QQ C6 C5 H6 108.916 1.50 -6QQ C6 C5 H7 108.916 1.50 -6QQ C4 C5 H6 108.915 1.50 -6QQ C4 C5 H7 108.915 1.50 -6QQ H6 C5 H7 107.788 1.50 -6QQ O7 C6 C5 108.230 2.17 -6QQ O7 C6 H8 110.204 1.50 -6QQ O7 C6 H9 110.204 1.50 -6QQ C5 C6 H8 110.162 1.50 -6QQ C5 C6 H9 110.162 1.50 -6QQ H8 C6 H9 108.474 1.50 -6QQ C26 C8 N9 122.827 1.50 -6QQ C26 C8 O7 117.455 1.50 -6QQ N9 C8 O7 119.717 2.62 -6QQ O11 C12 C13 118.279 1.50 -6QQ O11 C12 C22 121.002 3.00 -6QQ C13 C12 C22 120.719 1.50 -6QQ C14 C15 O16 105.239 1.50 -6QQ C14 C15 H10 110.938 1.50 -6QQ C14 C15 H11 110.938 1.50 -6QQ O16 C15 H10 110.513 1.50 -6QQ O16 C15 H11 110.513 1.50 -6QQ H10 C15 H11 109.034 1.50 -6QQ C22 C21 C20 120.031 1.50 -6QQ C22 C21 H12 120.572 1.50 -6QQ C20 C21 H12 119.396 1.50 -6QQ CL1 C23 C25 120.284 1.50 -6QQ CL1 C23 C10 120.658 1.50 -6QQ C25 C23 C10 119.058 1.50 -6QQ N28 C27 C26 177.968 1.50 -6QQ C8 O7 C6 117.327 1.50 -6QQ C10 N9 C8 117.022 1.59 -6QQ C23 C10 O11 119.054 3.00 -6QQ C23 C10 N9 121.879 1.50 -6QQ O11 C10 N9 119.068 2.69 -6QQ C10 O11 C12 116.317 3.00 -6QQ C12 C13 C14 118.671 1.50 -6QQ C12 C13 H13 120.889 1.50 -6QQ C14 C13 H13 120.440 1.50 -6QQ C13 C14 C15 129.865 1.50 -6QQ C13 C14 C20 120.146 1.50 -6QQ C15 C14 C20 109.990 2.98 -6QQ C15 O16 B17 109.306 3.00 -6QQ C20 B17 O16 109.471 3.00 -6QQ C20 B17 O19 113.061 2.40 -6QQ C20 B17 O18 113.061 2.40 -6QQ O16 B17 O19 109.471 3.00 -6QQ O16 B17 O18 109.471 3.00 -6QQ O19 B17 O18 114.116 3.00 -6QQ B17 O18 H14 109.471 3.00 -6QQ B17 O19 H15 109.471 3.00 -6QQ C14 C20 C21 120.146 1.50 -6QQ C14 C20 B17 109.182 2.30 -6QQ C21 C20 B17 130.673 2.19 -6QQ C12 C22 C21 120.286 1.50 -6QQ C12 C22 H16 120.175 1.50 -6QQ C21 C22 H16 119.539 1.50 -6QQ C23 C25 C26 119.343 1.50 -6QQ C23 C25 H17 120.813 1.89 -6QQ C26 C25 H17 119.840 1.50 -6QQ C25 C26 C27 120.027 1.50 -6QQ C25 C26 C8 119.876 1.50 -6QQ C27 C26 C8 120.096 1.50 +6QQ C2 C1 H1 109.615 2.35 +6QQ C2 C1 H2 109.615 2.35 +6QQ C2 C1 H3 109.615 2.35 +6QQ H1 C1 H2 109.384 2.05 +6QQ H1 C1 H3 109.384 2.05 +6QQ H2 C1 H3 109.384 2.05 +6QQ C4 C2 C1 117.741 3.00 +6QQ C4 C2 O3 120.633 3.00 +6QQ C1 C2 O3 121.626 2.19 +6QQ C5 C4 C2 114.694 3.00 +6QQ C5 C4 H4 108.870 1.50 +6QQ C5 C4 H5 108.870 1.50 +6QQ C2 C4 H4 108.508 2.10 +6QQ C2 C4 H5 108.508 2.10 +6QQ H4 C4 H5 107.745 1.50 +6QQ C6 C5 C4 111.975 3.00 +6QQ C6 C5 H6 108.920 1.50 +6QQ C6 C5 H7 108.920 1.50 +6QQ C4 C5 H6 108.873 1.50 +6QQ C4 C5 H7 108.873 1.50 +6QQ H6 C5 H7 107.780 1.50 +6QQ O7 C6 C5 109.462 3.00 +6QQ O7 C6 H8 109.904 1.50 +6QQ O7 C6 H9 109.904 1.50 +6QQ C5 C6 H8 110.112 1.50 +6QQ C5 C6 H9 110.112 1.50 +6QQ H8 C6 H9 108.429 1.50 +6QQ C26 C8 N9 123.007 1.50 +6QQ C26 C8 O7 117.193 1.50 +6QQ N9 C8 O7 119.800 3.00 +6QQ O11 C12 C13 119.344 3.00 +6QQ O11 C12 C22 118.873 3.00 +6QQ C13 C12 C22 121.784 1.50 +6QQ C14 C15 O16 105.255 1.50 +6QQ C14 C15 H10 110.723 1.50 +6QQ C14 C15 H11 110.723 1.50 +6QQ O16 C15 H10 110.568 1.50 +6QQ O16 C15 H11 110.568 1.50 +6QQ H10 C15 H11 108.631 1.50 +6QQ C22 C21 C20 119.816 1.50 +6QQ C22 C21 H12 120.665 1.50 +6QQ C20 C21 H12 119.519 1.50 +6QQ CL1 C23 C25 120.712 1.50 +6QQ CL1 C23 C10 120.612 1.50 +6QQ C25 C23 C10 118.676 1.50 +6QQ N28 C27 C26 180.000 3.00 +6QQ C8 O7 C6 117.674 1.50 +6QQ C10 N9 C8 117.410 1.86 +6QQ C23 C10 O11 117.345 1.50 +6QQ C23 C10 N9 122.308 1.50 +6QQ O11 C10 N9 120.347 1.50 +6QQ C10 O11 C12 117.051 3.00 +6QQ C12 C13 C14 118.512 1.50 +6QQ C12 C13 H13 121.234 1.50 +6QQ C14 C13 H13 120.254 1.50 +6QQ C13 C14 C15 130.175 2.46 +6QQ C13 C14 C20 119.942 1.50 +6QQ C15 C14 C20 109.884 3.00 +6QQ C15 O16 B17 110.097 3.00 +6QQ C20 B17 O16 102.535 1.50 +6QQ C20 B17 O19 113.614 3.00 +6QQ C20 B17 O18 113.614 3.00 +6QQ O16 B17 O19 110.889 1.50 +6QQ O16 B17 O18 110.889 1.50 +6QQ O19 B17 O18 113.636 3.00 +6QQ B17 O18 H14 112.517 3.00 +6QQ B17 O19 H15 112.517 3.00 +6QQ C14 C20 C21 119.942 1.50 +6QQ C14 C20 B17 110.025 3.00 +6QQ C21 C20 B17 130.033 3.00 +6QQ C12 C22 C21 120.005 1.50 +6QQ C12 C22 H16 120.278 1.50 +6QQ C21 C22 H16 119.717 1.50 +6QQ C23 C25 C26 119.234 1.50 +6QQ C23 C25 H17 121.278 3.00 +6QQ C26 C25 H17 119.488 1.50 +6QQ C25 C26 C27 120.371 1.50 +6QQ C25 C26 C8 119.365 1.50 +6QQ C27 C26 C8 120.264 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -219,33 +271,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6QQ sp2_sp3_19 C4 C2 C1 H1 0.000 10.0 6 -6QQ other_tor_1 N28 C27 C26 C25 90.000 10.0 1 -6QQ const_22 O11 C10 N9 C8 180.000 10.0 2 -6QQ sp2_sp2_1 C23 C10 O11 C12 180.000 5.0 2 -6QQ const_28 C12 C13 C14 C15 180.000 10.0 2 -6QQ const_sp2_sp2_1 C13 C14 C20 C21 0.000 5.0 2 -6QQ sp3_sp3_3 O19 B17 O16 C15 60.000 10.0 3 -6QQ sp3_sp3_31 O19 B17 O18 H14 180.000 10.0 3 -6QQ sp3_sp3_29 O18 B17 O19 H15 60.000 10.0 3 -6QQ sp2_sp3_8 C14 C20 B17 O19 120.000 10.0 6 -6QQ sp2_sp3_14 C1 C2 C4 C5 120.000 10.0 6 -6QQ const_10 C23 C25 C26 C27 180.000 10.0 2 -6QQ sp3_sp3_19 C2 C4 C5 C6 180.000 10.0 3 -6QQ sp3_sp3_10 C4 C5 C6 O7 180.000 10.0 3 -6QQ sp3_sp3_4 C5 C6 O7 C8 180.000 10.0 3 -6QQ sp2_sp2_5 C26 C8 O7 C6 180.000 5.0 2 -6QQ const_40 O7 C8 N9 C10 180.000 10.0 2 -6QQ const_sp2_sp2_8 C27 C26 C8 O7 0.000 5.0 2 -6QQ sp2_sp2_3 C13 C12 O11 C10 180.000 5.0 2 -6QQ const_25 O11 C12 C13 C14 180.000 10.0 2 -6QQ const_43 O11 C12 C22 C21 180.000 10.0 2 -6QQ sp2_sp3_4 C13 C14 C15 O16 180.000 10.0 6 -6QQ sp3_sp3_7 C14 C15 O16 B17 180.000 10.0 3 -6QQ const_31 C14 C20 C21 C22 0.000 10.0 2 -6QQ const_35 C20 C21 C22 C12 0.000 10.0 2 -6QQ const_20 O11 C10 C23 CL1 0.000 10.0 2 -6QQ const_15 CL1 C23 C25 C26 180.000 10.0 2 +6QQ sp2_sp3_1 C4 C2 C1 H1 0.000 20.0 6 +6QQ const_0 O11 C10 N9 C8 180.000 0.0 1 +6QQ sp2_sp2_1 C23 C10 O11 C12 180.000 5.0 2 +6QQ const_1 C12 C13 C14 C15 180.000 0.0 1 +6QQ const_2 C13 C14 C20 C21 0.000 0.0 1 +6QQ sp3_sp3_1 O19 B17 O16 C15 60.000 10.0 3 +6QQ sp3_sp3_2 O19 B17 O18 H14 180.000 10.0 3 +6QQ sp3_sp3_3 O18 B17 O19 H15 60.000 10.0 3 +6QQ sp2_sp3_2 C14 C20 B17 O19 120.000 20.0 6 +6QQ sp2_sp3_3 C1 C2 C4 C5 120.000 20.0 6 +6QQ const_3 C23 C25 C26 C27 180.000 0.0 1 +6QQ sp3_sp3_4 C2 C4 C5 C6 180.000 10.0 3 +6QQ sp3_sp3_5 C4 C5 C6 O7 180.000 10.0 3 +6QQ sp2_sp3_4 C5 C6 O7 C8 180.000 20.0 3 +6QQ sp2_sp2_2 C26 C8 O7 C6 180.000 5.0 2 +6QQ const_4 O7 C8 N9 C10 180.000 0.0 1 +6QQ const_5 C27 C26 C8 O7 0.000 0.0 1 +6QQ sp2_sp2_3 C13 C12 O11 C10 180.000 5.0 2 +6QQ const_6 O11 C12 C13 C14 180.000 0.0 1 +6QQ const_7 O11 C12 C22 C21 180.000 0.0 1 +6QQ sp2_sp3_5 C13 C14 C15 O16 180.000 20.0 6 +6QQ sp3_sp3_6 C14 C15 O16 B17 180.000 10.0 3 +6QQ const_8 C14 C20 C21 C22 0.000 0.0 1 +6QQ const_9 C20 C21 C22 C12 0.000 0.0 1 +6QQ const_10 O11 C10 C23 CL1 0.000 0.0 1 +6QQ const_11 CL1 C23 C25 C26 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -254,57 +306,83 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -6QQ chir_1 B17 O16 O19 O18 both +6QQ chir_1 B17 O16 O19 O18 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -6QQ plan-1 C10 0.020 -6QQ plan-1 C23 0.020 -6QQ plan-1 C25 0.020 -6QQ plan-1 C26 0.020 -6QQ plan-1 C27 0.020 -6QQ plan-1 C8 0.020 -6QQ plan-1 CL1 0.020 -6QQ plan-1 H17 0.020 -6QQ plan-1 N9 0.020 -6QQ plan-1 O11 0.020 -6QQ plan-1 O7 0.020 -6QQ plan-2 B17 0.020 -6QQ plan-2 C12 0.020 -6QQ plan-2 C13 0.020 -6QQ plan-2 C14 0.020 -6QQ plan-2 C15 0.020 -6QQ plan-2 C20 0.020 -6QQ plan-2 C21 0.020 -6QQ plan-2 C22 0.020 -6QQ plan-2 H12 0.020 -6QQ plan-2 H13 0.020 -6QQ plan-2 H16 0.020 -6QQ plan-2 O11 0.020 -6QQ plan-3 C1 0.020 -6QQ plan-3 C2 0.020 -6QQ plan-3 C4 0.020 -6QQ plan-3 O3 0.020 +6QQ plan-1 C10 0.020 +6QQ plan-1 C23 0.020 +6QQ plan-1 C25 0.020 +6QQ plan-1 C26 0.020 +6QQ plan-1 C27 0.020 +6QQ plan-1 C8 0.020 +6QQ plan-1 CL1 0.020 +6QQ plan-1 H17 0.020 +6QQ plan-1 N9 0.020 +6QQ plan-1 O11 0.020 +6QQ plan-1 O7 0.020 +6QQ plan-2 B17 0.020 +6QQ plan-2 C12 0.020 +6QQ plan-2 C13 0.020 +6QQ plan-2 C14 0.020 +6QQ plan-2 C15 0.020 +6QQ plan-2 C20 0.020 +6QQ plan-2 C21 0.020 +6QQ plan-2 C22 0.020 +6QQ plan-2 H12 0.020 +6QQ plan-2 H13 0.020 +6QQ plan-2 H16 0.020 +6QQ plan-2 O11 0.020 +6QQ plan-3 C1 0.020 +6QQ plan-3 C2 0.020 +6QQ plan-3 C4 0.020 +6QQ plan-3 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6QQ ring-1 C8 YES +6QQ ring-1 C23 YES +6QQ ring-1 N9 YES +6QQ ring-1 C10 YES +6QQ ring-1 C25 YES +6QQ ring-1 C26 YES +6QQ ring-2 C12 YES +6QQ ring-2 C21 YES +6QQ ring-2 C13 YES +6QQ ring-2 C14 YES +6QQ ring-2 C20 YES +6QQ ring-2 C22 YES +6QQ ring-3 C15 NO +6QQ ring-3 C14 NO +6QQ ring-3 O16 NO +6QQ ring-3 B17 NO +6QQ ring-3 C20 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -6QQ InChI InChI 1.03 InChI=1S/C18H17BClN2O6/c1-11(23)3-2-6-26-17-12(9-21)8-16(20)18(22-17)28-14-4-5-15-13(7-14)10-27-19(15,24)25/h4-5,7-8,24-25H,2-3,6,10H2,1H3/q-1 -6QQ InChIKey InChI 1.03 LOJMSTUNNGMXAO-UHFFFAOYSA-N -6QQ SMILES_CANONICAL CACTVS 3.385 CC(=O)CCCOc1nc(Oc2ccc3c(CO[B-]3(O)O)c2)c(Cl)cc1C#N -6QQ SMILES CACTVS 3.385 CC(=O)CCCOc1nc(Oc2ccc3c(CO[B-]3(O)O)c2)c(Cl)cc1C#N -6QQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[B-]1(c2ccc(cc2CO1)Oc3c(cc(c(n3)OCCCC(=O)C)C#N)Cl)(O)O" -6QQ SMILES "OpenEye OEToolkits" 2.0.6 "[B-]1(c2ccc(cc2CO1)Oc3c(cc(c(n3)OCCCC(=O)C)C#N)Cl)(O)O" +6QQ InChI InChI 1.03 "InChI=1S/C18H17BClN2O6/c1-11(23)3-2-6-26-17-12(9-21)8-16(20)18(22-17)28-14-4-5-15-13(7-14)10-27-19(15,24)25/h4-5,7-8,24-25H,2-3,6,10H2,1H3/q-1" +6QQ InChIKey InChI 1.03 LOJMSTUNNGMXAO-UHFFFAOYSA-N +6QQ SMILES_CANONICAL CACTVS 3.385 "CC(=O)CCCOc1nc(Oc2ccc3c(CO[B-]3(O)O)c2)c(Cl)cc1C#N" +6QQ SMILES CACTVS 3.385 "CC(=O)CCCOc1nc(Oc2ccc3c(CO[B-]3(O)O)c2)c(Cl)cc1C#N" +6QQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[B-]1(c2ccc(cc2CO1)Oc3c(cc(c(n3)OCCCC(=O)C)C#N)Cl)(O)O" +6QQ SMILES "OpenEye OEToolkits" 2.0.6 "[B-]1(c2ccc(cc2CO1)Oc3c(cc(c(n3)OCCCC(=O)C)C#N)Cl)(O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6QQ acedrg 243 "dictionary generator" -6QQ acedrg_database 11 "data source" -6QQ rdkit 2017.03.2 "Chemoinformatics tool" -6QQ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6QQ acedrg 326 "dictionary generator" +6QQ acedrg_database 12 "data source" +6QQ rdkit 2023.03.3 "Chemoinformatics tool" +6QQ servalcat 0.4.120 'optimization tool' diff --git a/6/6RF.cif b/6/6RF.cif index 676d19109..8f4bdd817 100644 --- a/6/6RF.cif +++ b/6/6RF.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,157 +7,226 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6RF 6RF 4-azanyl-6-[[(1~{S})-1-(6-fluoranyl-3-phenyl-4-piperazin-1-ylcarbonyl-quinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile NON-POLYMER 62 37 . -# +6RF 6RF "4-azanyl-6-[[(1~{S})-1-(6-fluoranyl-3-phenyl-4-piperazin-1-ylcarbonyl-quinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile" NON-POLYMER 62 37 . + data_comp_6RF -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6RF C23 C CH2 0 15.294 19.264 17.921 -6RF C24 C CH2 0 14.361 19.442 19.100 -6RF N7 N NT1 0 13.867 18.148 19.566 -6RF C25 C CH2 0 14.979 17.273 19.933 -6RF C26 C CH2 0 15.915 17.080 18.759 -6RF N6 N NR6 0 16.409 18.380 18.285 -6RF C13 C C 0 17.706 18.747 18.168 -6RF O1 O O 0 18.041 19.837 17.710 -6RF C9 C CR6 0 18.791 17.792 18.625 -6RF C8 C CR6 0 19.369 17.887 19.935 -6RF C12 C CR6 0 18.903 18.946 20.880 -6RF C14 C CR16 0 19.418 20.242 20.819 -6RF C15 C CR16 0 18.981 21.226 21.697 -6RF C16 C CR16 0 18.022 20.934 22.646 -6RF C17 C CR16 0 17.498 19.659 22.721 -6RF C18 C CR16 0 17.932 18.672 21.845 -6RF C2 C CR66 0 19.272 16.755 17.742 -6RF C3 C CR16 0 18.788 16.549 16.421 -6RF C4 C CR6 0 19.308 15.544 15.673 -6RF F1 F F 0 18.841 15.351 14.409 -6RF C5 C CR16 0 20.304 14.692 16.135 -6RF C6 C CR16 0 20.791 14.863 17.401 -6RF C1 C CR66 0 20.294 15.891 18.235 -6RF N1 N NRD6 0 20.825 16.014 19.496 -6RF C7 C CR6 0 20.394 16.954 20.324 -6RF C10 C CH1 0 21.059 16.995 21.696 -6RF C11 C CH3 0 22.200 18.009 21.725 -6RF N2 N NH1 0 21.582 15.697 22.131 -6RF C19 C CR6 0 20.814 14.664 22.540 -6RF N4 N NRD6 0 19.982 14.852 23.580 -6RF C22 C CR16 0 19.239 13.809 23.956 -6RF N3 N NRD6 0 19.208 12.580 23.435 -6RF C21 C CR6 0 20.023 12.340 22.395 -6RF N5 N NH2 0 20.003 11.108 21.860 -6RF C20 C CR6 0 20.873 13.383 21.894 -6RF C27 C CSP 0 21.755 13.145 20.779 -6RF N8 N NSP 0 22.497 12.985 19.914 -6RF H1 H H 0 14.801 18.870 17.173 -6RF H2 H H 0 15.626 20.137 17.636 -6RF H3 H H 0 14.840 19.896 19.833 -6RF H4 H H 0 13.599 20.010 18.835 -6RF H5 H H 0 13.381 17.763 18.924 -6RF H7 H H 0 14.628 16.398 20.222 -6RF H8 H H 0 15.474 17.668 20.688 -6RF H9 H H 0 15.437 16.634 18.032 -6RF H10 H H 0 16.656 16.506 19.028 -6RF H11 H H 0 20.075 20.451 20.173 -6RF H12 H H 0 19.341 22.096 21.643 -6RF H13 H H 0 17.726 21.604 23.241 -6RF H14 H H 0 16.843 19.457 23.368 -6RF H15 H H 0 17.568 17.802 21.904 -6RF H16 H H 0 18.114 17.104 16.070 -6RF H17 H H 0 20.634 14.014 15.590 -6RF H18 H H 0 21.465 14.290 17.721 -6RF H19 H H 0 20.396 17.288 22.376 -6RF H20 H H 0 22.917 17.708 21.141 -6RF H21 H H 0 22.536 18.095 22.634 -6RF H22 H H 0 21.875 18.873 21.418 -6RF H23 H H 0 22.475 15.573 22.129 -6RF H24 H H 0 18.659 13.960 24.688 -6RF H25 H H 0 19.409 10.908 21.247 -6RF H26 H H 0 20.585 10.508 22.124 +6RF C23 C1 C CH2 0 15.483 19.592 18.297 +6RF C24 C2 C CH2 0 14.703 19.899 19.562 +6RF N7 N1 N N31 0 14.028 18.696 20.093 +6RF C25 C3 C CH2 0 14.967 17.570 20.290 +6RF C26 C4 C CH2 0 15.861 17.277 19.096 +6RF N6 N2 N NH0 0 16.450 18.497 18.507 +6RF C13 C5 C C 0 17.691 18.567 17.958 +6RF O1 O1 O O 0 17.918 19.251 16.956 +6RF C9 C6 C CR6 0 18.827 17.711 18.486 +6RF C8 C7 C CR6 0 19.297 17.780 19.864 +6RF C12 C8 C CR6 0 18.721 18.771 20.842 +6RF C14 C9 C CR16 0 18.582 20.123 20.515 +6RF C15 C10 C CR16 0 18.018 21.026 21.403 +6RF C16 C11 C CR16 0 17.504 20.592 22.600 +6RF C17 C12 C CR16 0 17.568 19.260 22.922 +6RF C18 C13 C CR16 0 18.137 18.354 22.040 +6RF C2 C14 C CR66 0 19.509 16.806 17.570 +6RF C3 C15 C CR16 0 19.133 16.597 16.222 +6RF C4 C16 C CR6 0 19.820 15.711 15.467 +6RF F1 F1 F F 0 19.458 15.537 14.167 +6RF C5 C17 C CR16 0 20.881 14.960 15.947 +6RF C6 C18 C CR16 0 21.252 15.118 17.247 +6RF C1 C19 C CR66 0 20.581 16.030 18.088 +6RF N1 N3 N N20 0 21.017 16.137 19.381 +6RF C7 C20 C CR6 0 20.443 16.969 20.236 +6RF C10 C21 C CH1 0 21.152 16.874 21.586 +6RF C11 C22 C CH3 0 22.371 17.791 21.616 +6RF N2 N4 N NH1 0 21.509 15.491 21.957 +6RF C19 C23 C CR6 0 20.658 14.528 22.414 +6RF N4 N5 N N20 0 19.347 14.841 22.529 +6RF C22 C24 C CR16 0 18.550 13.878 22.977 +6RF N3 N6 N N20 0 18.859 12.639 23.332 +6RF C21 C25 C CR6 0 20.157 12.289 23.232 +6RF N5 N7 N NH2 0 20.475 11.029 23.592 +6RF C20 C26 C CR6 0 21.119 13.223 22.766 +6RF C27 C27 C CSP 0 22.502 12.854 22.658 +6RF N8 N8 N NSP 0 23.603 12.561 22.571 +6RF H1 H1 H H 0 14.858 19.342 17.584 +6RF H2 H2 H H 0 15.953 20.404 18.013 +6RF H3 H3 H H 0 14.031 20.581 19.369 +6RF H4 H4 H H 0 15.309 20.262 20.239 +6RF H5 H5 H H 0 13.337 18.452 19.577 +6RF H7 H7 H H 0 15.521 17.753 21.073 +6RF H8 H8 H H 0 14.447 16.770 20.499 +6RF H9 H9 H H 0 16.572 16.669 19.380 +6RF H10 H10 H H 0 15.334 16.815 18.410 +6RF H11 H11 H H 0 18.951 20.442 19.706 +6RF H12 H12 H H 0 17.977 21.940 21.177 +6RF H13 H13 H H 0 17.108 21.206 23.197 +6RF H14 H14 H H 0 17.215 18.957 23.742 +6RF H15 H15 H H 0 18.181 17.442 22.282 +6RF H16 H16 H H 0 18.420 17.080 15.848 +6RF H17 H17 H H 0 21.325 14.361 15.394 +6RF H18 H18 H H 0 21.976 14.617 17.588 +6RF H19 H19 H H 0 20.546 17.212 22.293 +6RF H20 H20 H H 0 23.038 17.464 20.987 +6RF H21 H21 H H 0 22.748 17.801 22.512 +6RF H22 H22 H H 0 22.105 18.693 21.366 +6RF H23 H23 H H 0 22.373 15.269 21.845 +6RF H24 H24 H H 0 17.636 14.108 23.053 +6RF H25 H25 H H 0 19.846 10.488 23.874 +6RF H26 H26 H H 0 21.294 10.727 23.555 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6RF C23 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<4>,3|H<1>} +6RF C24 C[6](C[6]N[6]HH)(N[6]C[6]H)(H)2{1|C<3>,1|C<4>,2|H<1>} +6RF N7 N[6](C[6]C[6]HH)2(H){1|N<3>,4|H<1>} +6RF C25 C[6](C[6]N[6]HH)(N[6]C[6]H)(H)2{1|C<3>,1|C<4>,2|H<1>} +6RF C26 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<4>,3|H<1>} +6RF N6 N[6](C[6]C[6]HH)2(CC[6a]O){1|N<3>,4|H<1>} +6RF C13 C(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(O) +6RF O1 O(CC[6a]N[6]) +6RF C9 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CN[6]O){1|C<4>,1|H<1>,1|N<2>,4|C<3>} +6RF C8 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]2)(C[6a]N[6a]C){2|H<1>,4|C<3>} +6RF C12 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<4>,1|N<2>,2|H<1>,3|C<3>} +6RF C14 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +6RF C15 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +6RF C16 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +6RF C17 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +6RF C18 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +6RF C2 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|F<1>,1|H<1>,3|C<3>} +6RF C3 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]F)(H){1|H<1>,1|N<2>,3|C<3>} +6RF C4 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(F){1|H<1>,2|C<3>} +6RF F1 F(C[6a]C[6a]2) +6RF C5 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]F)(H){1|C<3>,1|H<1>,1|N<2>} +6RF C6 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|F<1>,3|C<3>} +6RF C1 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,2|H<1>,3|C<3>} +6RF N1 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C){1|H<1>,4|C<3>} +6RF C7 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(CCHN){5|C<3>} +6RF C10 C(C[6a]C[6a]N[6a])(NC[6a]H)(CH3)(H) +6RF C11 C(CC[6a]HN)(H)3 +6RF N2 N(C[6a]C[6a]N[6a])(CC[6a]CH)(H) +6RF C19 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NCH){1|H<1>,1|N<2>,1|N<3>} +6RF N4 N[6a](C[6a]C[6a]N)(C[6a]N[6a]H){1|C<2>,1|C<3>} +6RF C22 C[6a](N[6a]C[6a])2(H){1|C<3>,2|N<3>} +6RF N3 N[6a](C[6a]C[6a]N)(C[6a]N[6a]H){1|C<2>,1|C<3>} +6RF C21 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|H<1>,1|N<2>,1|N<3>} +6RF N5 N(C[6a]C[6a]N[6a])(H)2 +6RF C20 C[6a](C[6a]N[6a]N)2(CN){1|C<3>} +6RF C27 C(C[6a]C[6a]2)(N) +6RF N8 N(CC[6a]) +6RF H1 H(C[6]C[6]N[6]H) +6RF H2 H(C[6]C[6]N[6]H) +6RF H3 H(C[6]C[6]N[6]H) +6RF H4 H(C[6]C[6]N[6]H) +6RF H5 H(N[6]C[6]2) +6RF H7 H(C[6]C[6]N[6]H) +6RF H8 H(C[6]C[6]N[6]H) +6RF H9 H(C[6]C[6]N[6]H) +6RF H10 H(C[6]C[6]N[6]H) +6RF H11 H(C[6a]C[6a]2) +6RF H12 H(C[6a]C[6a]2) +6RF H13 H(C[6a]C[6a]2) +6RF H14 H(C[6a]C[6a]2) +6RF H15 H(C[6a]C[6a]2) +6RF H16 H(C[6a]C[6a,6a]C[6a]) +6RF H17 H(C[6a]C[6a]2) +6RF H18 H(C[6a]C[6a,6a]C[6a]) +6RF H19 H(CC[6a]CN) +6RF H20 H(CCHH) +6RF H21 H(CCHH) +6RF H22 H(CCHH) +6RF H23 H(NC[6a]C) +6RF H24 H(C[6a]N[6a]2) +6RF H25 H(NC[6a]H) +6RF H26 H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6RF C4 F1 SINGLE n 1.362 0.0100 1.362 0.0100 -6RF C4 C5 SINGLE y 1.385 0.0100 1.385 0.0100 -6RF C3 C4 DOUBLE y 1.354 0.0100 1.354 0.0100 -6RF C5 C6 DOUBLE y 1.362 0.0100 1.362 0.0100 -6RF C2 C3 SINGLE y 1.417 0.0100 1.417 0.0100 -6RF C6 C1 SINGLE y 1.410 0.0100 1.410 0.0100 -6RF C2 C1 DOUBLE y 1.423 0.0100 1.423 0.0100 -6RF C9 C2 SINGLE y 1.436 0.0139 1.436 0.0139 -6RF C23 N6 SINGLE n 1.462 0.0100 1.462 0.0100 -6RF C23 C24 SINGLE n 1.512 0.0100 1.512 0.0100 -6RF C13 O1 DOUBLE n 1.228 0.0115 1.228 0.0115 -6RF C1 N1 SINGLE y 1.369 0.0100 1.369 0.0100 -6RF N6 C13 SINGLE n 1.340 0.0109 1.340 0.0109 -6RF C26 N6 SINGLE n 1.462 0.0100 1.462 0.0100 -6RF C13 C9 SINGLE n 1.498 0.0200 1.498 0.0200 -6RF C25 C26 SINGLE n 1.512 0.0100 1.512 0.0100 -6RF C9 C8 DOUBLE y 1.418 0.0200 1.418 0.0200 -6RF C24 N7 SINGLE n 1.460 0.0112 1.460 0.0112 -6RF N7 C25 SINGLE n 1.460 0.0112 1.460 0.0112 -6RF N1 C7 DOUBLE y 1.317 0.0100 1.317 0.0100 -6RF C8 C7 SINGLE y 1.430 0.0100 1.430 0.0100 -6RF C8 C12 SINGLE n 1.491 0.0100 1.491 0.0100 -6RF C7 C10 SINGLE n 1.517 0.0134 1.517 0.0134 -6RF C12 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 -6RF C12 C18 SINGLE y 1.392 0.0100 1.392 0.0100 -6RF C14 C15 SINGLE y 1.386 0.0100 1.386 0.0100 -6RF C17 C18 DOUBLE y 1.386 0.0100 1.386 0.0100 -6RF C10 C11 SINGLE n 1.526 0.0100 1.526 0.0100 -6RF C10 N2 SINGLE n 1.461 0.0137 1.461 0.0137 -6RF C15 C16 DOUBLE y 1.376 0.0114 1.376 0.0114 -6RF N2 C19 SINGLE n 1.347 0.0155 1.347 0.0155 -6RF C19 N4 DOUBLE y 1.341 0.0100 1.341 0.0100 -6RF C19 C20 SINGLE y 1.433 0.0100 1.433 0.0100 -6RF C16 C17 SINGLE y 1.376 0.0124 1.376 0.0124 -6RF N4 C22 SINGLE y 1.329 0.0101 1.329 0.0101 -6RF C27 N8 TRIPLE n 1.149 0.0200 1.149 0.0200 -6RF C20 C27 SINGLE n 1.440 0.0102 1.440 0.0102 -6RF C21 C20 DOUBLE y 1.433 0.0100 1.433 0.0100 -6RF C22 N3 DOUBLE y 1.329 0.0101 1.329 0.0101 -6RF N3 C21 SINGLE y 1.339 0.0100 1.339 0.0100 -6RF C21 N5 SINGLE n 1.343 0.0100 1.343 0.0100 -6RF C23 H1 SINGLE n 1.089 0.0100 0.978 0.0161 -6RF C23 H2 SINGLE n 1.089 0.0100 0.978 0.0161 -6RF C24 H3 SINGLE n 1.089 0.0100 0.986 0.0200 -6RF C24 H4 SINGLE n 1.089 0.0100 0.986 0.0200 -6RF N7 H5 SINGLE n 1.036 0.0160 0.893 0.0200 -6RF C25 H7 SINGLE n 1.089 0.0100 0.986 0.0200 -6RF C25 H8 SINGLE n 1.089 0.0100 0.986 0.0200 -6RF C26 H9 SINGLE n 1.089 0.0100 0.978 0.0161 -6RF C26 H10 SINGLE n 1.089 0.0100 0.978 0.0161 -6RF C14 H11 SINGLE n 1.082 0.0130 0.945 0.0170 -6RF C15 H12 SINGLE n 1.082 0.0130 0.943 0.0180 -6RF C16 H13 SINGLE n 1.082 0.0130 0.944 0.0161 -6RF C17 H14 SINGLE n 1.082 0.0130 0.943 0.0180 -6RF C18 H15 SINGLE n 1.082 0.0130 0.945 0.0170 -6RF C3 H16 SINGLE n 1.082 0.0130 0.943 0.0200 -6RF C5 H17 SINGLE n 1.082 0.0130 0.931 0.0100 -6RF C6 H18 SINGLE n 1.082 0.0130 0.940 0.0200 -6RF C10 H19 SINGLE n 1.089 0.0100 0.996 0.0200 -6RF C11 H20 SINGLE n 1.089 0.0100 0.973 0.0168 -6RF C11 H21 SINGLE n 1.089 0.0100 0.973 0.0168 -6RF C11 H22 SINGLE n 1.089 0.0100 0.973 0.0168 -6RF N2 H23 SINGLE n 1.016 0.0100 0.900 0.0200 -6RF C22 H24 SINGLE n 1.082 0.0130 0.946 0.0100 -6RF N5 H25 SINGLE n 1.016 0.0100 0.877 0.0200 -6RF N5 H26 SINGLE n 1.016 0.0100 0.877 0.0200 +6RF C4 F1 SINGLE n 1.360 0.0100 1.360 0.0100 +6RF C4 C5 SINGLE y 1.389 0.0111 1.389 0.0111 +6RF C3 C4 DOUBLE y 1.353 0.0100 1.353 0.0100 +6RF C5 C6 DOUBLE y 1.362 0.0100 1.362 0.0100 +6RF C2 C3 SINGLE y 1.408 0.0123 1.408 0.0123 +6RF C6 C1 SINGLE y 1.410 0.0100 1.410 0.0100 +6RF C2 C1 DOUBLE y 1.423 0.0100 1.423 0.0100 +6RF C9 C2 SINGLE y 1.431 0.0200 1.431 0.0200 +6RF C23 N6 SINGLE n 1.463 0.0100 1.463 0.0100 +6RF C23 C24 SINGLE n 1.514 0.0100 1.514 0.0100 +6RF C13 O1 DOUBLE n 1.231 0.0100 1.231 0.0100 +6RF C1 N1 SINGLE y 1.370 0.0100 1.370 0.0100 +6RF N6 C13 SINGLE n 1.344 0.0100 1.344 0.0100 +6RF C26 N6 SINGLE n 1.463 0.0100 1.463 0.0100 +6RF C13 C9 SINGLE n 1.504 0.0109 1.504 0.0109 +6RF C25 C26 SINGLE n 1.514 0.0100 1.514 0.0100 +6RF C9 C8 DOUBLE y 1.417 0.0200 1.417 0.0200 +6RF C24 N7 SINGLE n 1.468 0.0169 1.468 0.0169 +6RF N7 C25 SINGLE n 1.468 0.0169 1.468 0.0169 +6RF N1 C7 DOUBLE y 1.317 0.0143 1.317 0.0143 +6RF C8 C7 SINGLE y 1.427 0.0146 1.427 0.0146 +6RF C8 C12 SINGLE n 1.496 0.0100 1.496 0.0100 +6RF C7 C10 SINGLE n 1.519 0.0100 1.519 0.0100 +6RF C12 C14 DOUBLE y 1.393 0.0106 1.393 0.0106 +6RF C12 C18 SINGLE y 1.393 0.0106 1.393 0.0106 +6RF C14 C15 SINGLE y 1.386 0.0100 1.386 0.0100 +6RF C17 C18 DOUBLE y 1.386 0.0100 1.386 0.0100 +6RF C10 C11 SINGLE n 1.522 0.0100 1.522 0.0100 +6RF C10 N2 SINGLE n 1.463 0.0125 1.463 0.0125 +6RF C15 C16 DOUBLE y 1.376 0.0130 1.376 0.0130 +6RF N2 C19 SINGLE n 1.347 0.0136 1.347 0.0136 +6RF C19 N4 DOUBLE y 1.349 0.0100 1.349 0.0100 +6RF C19 C20 SINGLE y 1.418 0.0136 1.418 0.0136 +6RF C16 C17 SINGLE y 1.376 0.0151 1.376 0.0151 +6RF N4 C22 SINGLE y 1.328 0.0100 1.328 0.0100 +6RF C27 N8 TRIPLE n 1.143 0.0104 1.143 0.0104 +6RF C20 C27 SINGLE n 1.433 0.0100 1.433 0.0100 +6RF C21 C20 DOUBLE y 1.415 0.0120 1.415 0.0120 +6RF C22 N3 DOUBLE y 1.328 0.0100 1.328 0.0100 +6RF N3 C21 SINGLE y 1.349 0.0100 1.349 0.0100 +6RF C21 N5 SINGLE n 1.345 0.0100 1.345 0.0100 +6RF C23 H1 SINGLE n 1.092 0.0100 0.980 0.0181 +6RF C23 H2 SINGLE n 1.092 0.0100 0.980 0.0181 +6RF C24 H3 SINGLE n 1.092 0.0100 0.977 0.0100 +6RF C24 H4 SINGLE n 1.092 0.0100 0.977 0.0100 +6RF N7 H5 SINGLE n 1.018 0.0520 0.894 0.0200 +6RF C25 H7 SINGLE n 1.092 0.0100 0.977 0.0100 +6RF C25 H8 SINGLE n 1.092 0.0100 0.977 0.0100 +6RF C26 H9 SINGLE n 1.092 0.0100 0.980 0.0181 +6RF C26 H10 SINGLE n 1.092 0.0100 0.980 0.0181 +6RF C14 H11 SINGLE n 1.085 0.0150 0.945 0.0176 +6RF C15 H12 SINGLE n 1.085 0.0150 0.943 0.0175 +6RF C16 H13 SINGLE n 1.085 0.0150 0.944 0.0170 +6RF C17 H14 SINGLE n 1.085 0.0150 0.943 0.0175 +6RF C18 H15 SINGLE n 1.085 0.0150 0.945 0.0176 +6RF C3 H16 SINGLE n 1.085 0.0150 0.942 0.0150 +6RF C5 H17 SINGLE n 1.085 0.0150 0.928 0.0198 +6RF C6 H18 SINGLE n 1.085 0.0150 0.944 0.0200 +6RF C10 H19 SINGLE n 1.092 0.0100 0.994 0.0118 +6RF C11 H20 SINGLE n 1.092 0.0100 0.973 0.0157 +6RF C11 H21 SINGLE n 1.092 0.0100 0.973 0.0157 +6RF C11 H22 SINGLE n 1.092 0.0100 0.973 0.0157 +6RF N2 H23 SINGLE n 1.013 0.0120 0.899 0.0200 +6RF C22 H24 SINGLE n 1.085 0.0150 0.945 0.0100 +6RF N5 H25 SINGLE n 1.013 0.0120 0.875 0.0200 +6RF N5 H26 SINGLE n 1.013 0.0120 0.875 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -166,118 +234,119 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6RF N6 C23 C24 110.222 1.50 -6RF N6 C23 H1 109.452 1.50 -6RF N6 C23 H2 109.452 1.50 -6RF C24 C23 H1 109.627 1.50 -6RF C24 C23 H2 109.627 1.50 -6RF H1 C23 H2 108.187 1.50 -6RF C23 C24 N7 110.456 1.63 -6RF C23 C24 H3 109.542 1.50 -6RF C23 C24 H4 109.542 1.50 -6RF N7 C24 H3 109.479 1.50 -6RF N7 C24 H4 109.479 1.50 -6RF H3 C24 H4 108.060 1.50 -6RF C24 N7 C25 110.165 1.50 -6RF C24 N7 H5 109.673 3.00 -6RF C25 N7 H5 109.673 3.00 -6RF C26 C25 N7 110.456 1.63 -6RF C26 C25 H7 109.542 1.50 -6RF C26 C25 H8 109.542 1.50 -6RF N7 C25 H7 109.479 1.50 -6RF N7 C25 H8 109.479 1.50 -6RF H7 C25 H8 108.060 1.50 -6RF N6 C26 C25 110.222 1.50 -6RF N6 C26 H9 109.452 1.50 -6RF N6 C26 H10 109.452 1.50 -6RF C25 C26 H9 109.627 1.50 -6RF C25 C26 H10 109.627 1.50 -6RF H9 C26 H10 108.187 1.50 -6RF C23 N6 C13 123.286 2.77 -6RF C23 N6 C26 113.427 1.50 -6RF C13 N6 C26 123.286 2.77 -6RF O1 C13 N6 122.056 1.50 -6RF O1 C13 C9 120.212 1.52 -6RF N6 C13 C9 117.732 1.50 -6RF C2 C9 C13 118.848 1.86 -6RF C2 C9 C8 119.542 1.50 -6RF C13 C9 C8 121.610 2.04 -6RF C9 C8 C7 119.855 1.50 -6RF C9 C8 C12 120.557 1.91 -6RF C7 C8 C12 119.588 1.79 -6RF C8 C12 C14 121.096 1.52 -6RF C8 C12 C18 121.096 1.52 -6RF C14 C12 C18 117.808 1.50 -6RF C12 C14 C15 120.887 1.50 -6RF C12 C14 H11 119.477 1.50 -6RF C15 C14 H11 119.636 1.50 -6RF C14 C15 C16 120.251 1.50 -6RF C14 C15 H12 119.823 1.50 -6RF C16 C15 H12 119.926 1.50 -6RF C15 C16 C17 119.915 1.50 -6RF C15 C16 H13 120.043 1.50 -6RF C17 C16 H13 120.043 1.50 -6RF C18 C17 C16 120.251 1.50 -6RF C18 C17 H14 119.823 1.50 -6RF C16 C17 H14 119.926 1.50 -6RF C12 C18 C17 120.887 1.50 -6RF C12 C18 H15 119.477 1.50 -6RF C17 C18 H15 119.636 1.50 -6RF C3 C2 C1 119.246 1.50 -6RF C3 C2 C9 121.932 1.50 -6RF C1 C2 C9 118.822 1.50 -6RF C4 C3 C2 119.760 1.50 -6RF C4 C3 H16 120.633 1.50 -6RF C2 C3 H16 119.607 1.50 -6RF F1 C4 C5 117.889 1.50 -6RF F1 C4 C3 118.997 1.50 -6RF C5 C4 C3 123.124 1.50 -6RF C4 C5 C6 118.563 1.50 -6RF C4 C5 H17 120.745 1.50 -6RF C6 C5 H17 120.692 1.50 -6RF C5 C6 C1 120.089 1.50 -6RF C5 C6 H18 119.997 1.50 -6RF C1 C6 H18 119.914 1.50 -6RF C6 C1 C2 119.218 1.50 -6RF C6 C1 N1 118.377 1.50 -6RF C2 C1 N1 122.405 1.50 -6RF C1 N1 C7 118.271 1.50 -6RF N1 C7 C8 121.105 1.50 -6RF N1 C7 C10 117.208 1.52 -6RF C8 C7 C10 121.687 1.56 -6RF C7 C10 C11 111.525 1.84 -6RF C7 C10 N2 112.551 2.18 -6RF C7 C10 H19 109.184 1.50 -6RF C11 C10 N2 108.234 1.98 -6RF C11 C10 H19 107.325 1.91 -6RF N2 C10 H19 107.978 1.50 -6RF C10 C11 H20 109.523 1.50 -6RF C10 C11 H21 109.523 1.50 -6RF C10 C11 H22 109.523 1.50 -6RF H20 C11 H21 109.407 1.50 -6RF H20 C11 H22 109.407 1.50 -6RF H21 C11 H22 109.407 1.50 -6RF C10 N2 C19 124.401 1.50 -6RF C10 N2 H23 118.079 2.09 -6RF C19 N2 H23 117.520 1.50 -6RF N2 C19 N4 118.673 1.87 -6RF N2 C19 C20 120.952 1.50 -6RF N4 C19 C20 120.374 1.50 -6RF C19 N4 C22 116.032 1.50 -6RF N4 C22 N3 127.896 1.50 -6RF N4 C22 H24 116.052 1.50 -6RF N3 C22 H24 116.052 1.50 -6RF C22 N3 C21 116.032 1.50 -6RF C20 C21 N3 120.374 1.50 -6RF C20 C21 N5 121.930 1.50 -6RF N3 C21 N5 117.696 1.55 -6RF C21 N5 H25 119.860 1.50 -6RF C21 N5 H26 119.860 1.50 -6RF H25 N5 H26 120.280 1.85 -6RF C19 C20 C27 120.354 2.02 -6RF C19 C20 C21 119.291 1.50 -6RF C27 C20 C21 120.354 2.02 -6RF N8 C27 C20 177.968 1.50 +6RF N6 C23 C24 110.134 1.50 +6RF N6 C23 H1 109.550 1.50 +6RF N6 C23 H2 109.550 1.50 +6RF C24 C23 H1 109.619 1.50 +6RF C24 C23 H2 109.619 1.50 +6RF H1 C23 H2 108.210 1.50 +6RF C23 C24 N7 111.034 3.00 +6RF C23 C24 H3 109.473 1.50 +6RF C23 C24 H4 109.473 1.50 +6RF N7 C24 H3 109.220 1.87 +6RF N7 C24 H4 109.220 1.87 +6RF H3 C24 H4 108.302 2.66 +6RF C24 N7 C25 110.554 1.50 +6RF C24 N7 H5 110.896 3.00 +6RF C25 N7 H5 110.896 3.00 +6RF C26 C25 N7 111.034 3.00 +6RF C26 C25 H7 109.473 1.50 +6RF C26 C25 H8 109.473 1.50 +6RF N7 C25 H7 109.220 1.87 +6RF N7 C25 H8 109.220 1.87 +6RF H7 C25 H8 108.302 2.66 +6RF N6 C26 C25 110.134 1.50 +6RF N6 C26 H9 109.550 1.50 +6RF N6 C26 H10 109.550 1.50 +6RF C25 C26 H9 109.619 1.50 +6RF C25 C26 H10 109.619 1.50 +6RF H9 C26 H10 108.210 1.50 +6RF C23 N6 C13 123.262 3.00 +6RF C23 N6 C26 113.475 1.50 +6RF C13 N6 C26 123.262 3.00 +6RF O1 C13 N6 122.138 1.50 +6RF O1 C13 C9 120.140 2.62 +6RF N6 C13 C9 117.722 1.50 +6RF C2 C9 C13 118.413 3.00 +6RF C2 C9 C8 120.350 1.50 +6RF C13 C9 C8 121.237 3.00 +6RF C9 C8 C7 119.737 1.50 +6RF C9 C8 C12 120.813 2.50 +6RF C7 C8 C12 119.451 3.00 +6RF C8 C12 C14 121.076 2.79 +6RF C8 C12 C18 121.076 2.79 +6RF C14 C12 C18 117.847 1.50 +6RF C12 C14 C15 120.853 1.50 +6RF C12 C14 H11 119.500 1.50 +6RF C15 C14 H11 119.647 1.50 +6RF C14 C15 C16 120.265 1.50 +6RF C14 C15 H12 119.807 1.50 +6RF C16 C15 H12 119.929 1.50 +6RF C15 C16 C17 119.917 1.50 +6RF C15 C16 H13 120.041 1.50 +6RF C17 C16 H13 120.041 1.50 +6RF C18 C17 C16 120.265 1.50 +6RF C18 C17 H14 119.807 1.50 +6RF C16 C17 H14 119.929 1.50 +6RF C12 C18 C17 120.853 1.50 +6RF C12 C18 H15 119.500 1.50 +6RF C17 C18 H15 119.647 1.50 +6RF C3 C2 C1 119.119 1.50 +6RF C3 C2 C9 122.212 1.50 +6RF C1 C2 C9 118.669 1.50 +6RF C4 C3 C2 119.551 1.50 +6RF C4 C3 H16 120.891 1.50 +6RF C2 C3 H16 119.557 1.50 +6RF F1 C4 C5 117.776 1.50 +6RF F1 C4 C3 118.878 1.50 +6RF C5 C4 C3 123.347 1.50 +6RF C4 C5 C6 118.450 1.50 +6RF C4 C5 H17 120.592 1.50 +6RF C6 C5 H17 120.958 2.39 +6RF C5 C6 C1 120.411 1.50 +6RF C5 C6 H18 119.800 1.50 +6RF C1 C6 H18 119.789 1.50 +6RF C6 C1 C2 119.122 1.50 +6RF C6 C1 N1 118.728 1.50 +6RF C2 C1 N1 122.150 1.50 +6RF C1 N1 C7 118.095 1.50 +6RF N1 C7 C8 120.999 1.50 +6RF N1 C7 C10 117.436 3.00 +6RF C8 C7 C10 121.565 2.77 +6RF C7 C10 C11 111.565 3.00 +6RF C7 C10 N2 112.368 3.00 +6RF C7 C10 H19 107.947 2.35 +6RF C11 C10 N2 108.939 3.00 +6RF C11 C10 H19 107.306 1.66 +6RF N2 C10 H19 107.849 1.50 +6RF C10 C11 H20 109.466 1.50 +6RF C10 C11 H21 109.466 1.50 +6RF C10 C11 H22 109.466 1.50 +6RF H20 C11 H21 109.412 1.50 +6RF H20 C11 H22 109.412 1.50 +6RF H21 C11 H22 109.412 1.50 +6RF C10 N2 C19 124.876 1.69 +6RF C10 N2 H23 117.255 3.00 +6RF C19 N2 H23 117.868 3.00 +6RF N2 C19 N4 117.589 3.00 +6RF N2 C19 C20 121.557 1.50 +6RF N4 C19 C20 120.854 1.50 +6RF C19 N4 C22 114.950 1.50 +6RF N4 C22 N3 128.636 1.50 +6RF N4 C22 H24 115.682 2.55 +6RF N3 C22 H24 115.682 2.55 +6RF C22 N3 C21 116.733 1.50 +6RF C20 C21 N3 120.854 1.50 +6RF C20 C21 N5 121.631 1.50 +6RF N3 C21 N5 117.515 2.17 +6RF C21 N5 H25 119.897 3.00 +6RF C21 N5 H26 119.897 3.00 +6RF H25 N5 H26 120.206 3.00 +6RF C19 C20 C27 121.013 3.00 +6RF C19 C20 C21 117.974 2.02 +6RF C27 C20 C21 121.013 3.00 +6RF N8 C27 C20 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -288,44 +357,44 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6RF sp3_sp3_22 N6 C23 C24 N7 180.000 10.0 3 -6RF sp2_sp3_4 C13 N6 C23 C24 180.000 10.0 6 -6RF const_sp2_sp2_3 C8 C12 C14 C15 180.000 5.0 2 -6RF const_75 C8 C12 C18 C17 180.000 10.0 2 -6RF const_sp2_sp2_5 C12 C14 C15 C16 0.000 5.0 2 -6RF const_sp2_sp2_9 C14 C15 C16 C17 0.000 5.0 2 -6RF const_13 C15 C16 C17 C18 0.000 10.0 2 -6RF const_17 C16 C17 C18 C12 0.000 10.0 2 -6RF const_33 C1 C2 C3 C4 0.000 10.0 2 -6RF const_57 C6 C1 C2 C3 0.000 10.0 2 -6RF const_38 C2 C3 C4 F1 180.000 10.0 2 -6RF const_43 F1 C4 C5 C6 180.000 10.0 2 -6RF sp3_sp3_16 C23 C24 N7 C25 60.000 10.0 3 -6RF const_45 C4 C5 C6 C1 0.000 10.0 2 -6RF const_49 C2 C1 C6 C5 0.000 10.0 2 -6RF const_62 C6 C1 N1 C7 180.000 10.0 2 -6RF const_64 C10 C7 N1 C1 180.000 10.0 2 -6RF sp2_sp3_13 N1 C7 C10 C11 150.000 10.0 6 -6RF sp3_sp3_34 N2 C10 C11 H20 60.000 10.0 3 -6RF sp2_sp3_20 C19 N2 C10 C11 120.000 10.0 6 -6RF sp2_sp2_15 N4 C19 N2 C10 0.000 5.0 2 -6RF const_22 N2 C19 N4 C22 180.000 10.0 2 -6RF const_80 N2 C19 C20 C27 0.000 10.0 2 -6RF const_23 N3 C22 N4 C19 0.000 10.0 2 -6RF sp3_sp3_10 C26 C25 N7 C24 -60.000 10.0 3 -6RF const_25 N4 C22 N3 C21 0.000 10.0 2 -6RF const_28 N5 C21 N3 C22 180.000 10.0 2 -6RF sp2_sp2_17 C20 C21 N5 H25 180.000 5.0 2 -6RF const_32 C27 C20 C21 N5 0.000 10.0 2 -6RF other_tor_1 N8 C27 C20 C19 90.000 10.0 1 -6RF sp3_sp3_1 N7 C25 C26 N6 60.000 10.0 3 -6RF sp2_sp3_10 C13 N6 C26 C25 180.000 10.0 6 -6RF sp2_sp2_3 O1 C13 N6 C23 0.000 5.0 2 -6RF sp2_sp2_7 O1 C13 C9 C2 0.000 5.0 2 -6RF const_56 C3 C2 C9 C13 0.000 10.0 2 -6RF const_70 C7 C8 C9 C13 180.000 10.0 2 -6RF sp2_sp2_9 C14 C12 C8 C9 180.000 5.0 2 -6RF const_67 C10 C7 C8 C9 180.000 10.0 2 +6RF sp3_sp3_1 N6 C23 C24 N7 180.000 10.0 3 +6RF sp2_sp3_1 C13 N6 C23 C24 180.000 20.0 6 +6RF const_0 C8 C12 C14 C15 180.000 0.0 1 +6RF const_1 C8 C12 C18 C17 180.000 0.0 1 +6RF const_2 C12 C14 C15 C16 0.000 0.0 1 +6RF const_3 C14 C15 C16 C17 0.000 0.0 1 +6RF const_4 C15 C16 C17 C18 0.000 0.0 1 +6RF const_5 C16 C17 C18 C12 0.000 0.0 1 +6RF const_6 C1 C2 C3 C4 0.000 0.0 1 +6RF const_7 C6 C1 C2 C3 0.000 0.0 1 +6RF const_8 C2 C3 C4 F1 180.000 0.0 1 +6RF const_9 F1 C4 C5 C6 180.000 0.0 1 +6RF sp3_sp3_2 C23 C24 N7 C25 60.000 10.0 3 +6RF const_10 C4 C5 C6 C1 0.000 0.0 1 +6RF const_11 C2 C1 C6 C5 0.000 0.0 1 +6RF const_12 C6 C1 N1 C7 180.000 0.0 1 +6RF const_13 C10 C7 N1 C1 180.000 0.0 1 +6RF sp2_sp3_2 N1 C7 C10 C11 150.000 20.0 6 +6RF sp3_sp3_3 N2 C10 C11 H20 60.000 10.0 3 +6RF sp2_sp3_3 C19 N2 C10 C11 120.000 20.0 6 +6RF sp2_sp2_1 N4 C19 N2 C10 0.000 5.0 2 +6RF const_14 N2 C19 N4 C22 180.000 0.0 1 +6RF const_15 N2 C19 C20 C27 0.000 0.0 1 +6RF const_16 N3 C22 N4 C19 0.000 0.0 1 +6RF sp3_sp3_4 C26 C25 N7 C24 -60.000 10.0 3 +6RF const_17 N4 C22 N3 C21 0.000 0.0 1 +6RF const_18 N5 C21 N3 C22 180.000 0.0 1 +6RF sp2_sp2_2 C20 C21 N5 H25 180.000 5.0 2 +6RF const_19 C27 C20 C21 N5 0.000 0.0 1 +6RF sp3_sp3_5 N7 C25 C26 N6 60.000 10.0 3 +6RF sp2_sp3_4 C13 N6 C26 C25 180.000 20.0 6 +6RF sp2_sp2_3 O1 C13 N6 C23 0.000 5.0 2 +6RF sp2_sp2_4 O1 C13 C9 C2 0.000 5.0 2 +6RF const_20 C3 C2 C9 C13 0.000 0.0 1 +6RF const_21 C7 C8 C9 C13 180.000 0.0 1 +6RF sp2_sp2_5 C14 C12 C8 C9 180.000 5.0 2 +6RF const_22 C10 C7 C8 C9 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -334,86 +403,131 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -6RF chir_1 C10 N2 C7 C11 positive -6RF chir_2 N7 C24 C25 H5 both +6RF chir_1 C10 N2 C7 C11 positive +6RF chir_2 N7 C24 C25 H5 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -6RF plan-1 C1 0.020 -6RF plan-1 C10 0.020 -6RF plan-1 C12 0.020 -6RF plan-1 C13 0.020 -6RF plan-1 C2 0.020 -6RF plan-1 C3 0.020 -6RF plan-1 C4 0.020 -6RF plan-1 C5 0.020 -6RF plan-1 C6 0.020 -6RF plan-1 C7 0.020 -6RF plan-1 C8 0.020 -6RF plan-1 C9 0.020 -6RF plan-1 F1 0.020 -6RF plan-1 H16 0.020 -6RF plan-1 H17 0.020 -6RF plan-1 H18 0.020 -6RF plan-1 N1 0.020 -6RF plan-2 C12 0.020 -6RF plan-2 C14 0.020 -6RF plan-2 C15 0.020 -6RF plan-2 C16 0.020 -6RF plan-2 C17 0.020 -6RF plan-2 C18 0.020 -6RF plan-2 C8 0.020 -6RF plan-2 H11 0.020 -6RF plan-2 H12 0.020 -6RF plan-2 H13 0.020 -6RF plan-2 H14 0.020 -6RF plan-2 H15 0.020 -6RF plan-3 C19 0.020 -6RF plan-3 C20 0.020 -6RF plan-3 C21 0.020 -6RF plan-3 C22 0.020 -6RF plan-3 C27 0.020 -6RF plan-3 H24 0.020 -6RF plan-3 N2 0.020 -6RF plan-3 N3 0.020 -6RF plan-3 N4 0.020 -6RF plan-3 N5 0.020 -6RF plan-4 C13 0.020 -6RF plan-4 C23 0.020 -6RF plan-4 C26 0.020 -6RF plan-4 N6 0.020 -6RF plan-5 C13 0.020 -6RF plan-5 C9 0.020 -6RF plan-5 N6 0.020 -6RF plan-5 O1 0.020 -6RF plan-6 C10 0.020 -6RF plan-6 C19 0.020 -6RF plan-6 H23 0.020 -6RF plan-6 N2 0.020 -6RF plan-7 C21 0.020 -6RF plan-7 H25 0.020 -6RF plan-7 H26 0.020 -6RF plan-7 N5 0.020 +6RF plan-1 C12 0.020 +6RF plan-1 C14 0.020 +6RF plan-1 C15 0.020 +6RF plan-1 C16 0.020 +6RF plan-1 C17 0.020 +6RF plan-1 C18 0.020 +6RF plan-1 C8 0.020 +6RF plan-1 H11 0.020 +6RF plan-1 H12 0.020 +6RF plan-1 H13 0.020 +6RF plan-1 H14 0.020 +6RF plan-1 H15 0.020 +6RF plan-2 C1 0.020 +6RF plan-2 C2 0.020 +6RF plan-2 C3 0.020 +6RF plan-2 C4 0.020 +6RF plan-2 C5 0.020 +6RF plan-2 C6 0.020 +6RF plan-2 C9 0.020 +6RF plan-2 F1 0.020 +6RF plan-2 H16 0.020 +6RF plan-2 H17 0.020 +6RF plan-2 H18 0.020 +6RF plan-2 N1 0.020 +6RF plan-3 C1 0.020 +6RF plan-3 C10 0.020 +6RF plan-3 C12 0.020 +6RF plan-3 C13 0.020 +6RF plan-3 C2 0.020 +6RF plan-3 C3 0.020 +6RF plan-3 C6 0.020 +6RF plan-3 C7 0.020 +6RF plan-3 C8 0.020 +6RF plan-3 C9 0.020 +6RF plan-3 N1 0.020 +6RF plan-4 C19 0.020 +6RF plan-4 C20 0.020 +6RF plan-4 C21 0.020 +6RF plan-4 C22 0.020 +6RF plan-4 C27 0.020 +6RF plan-4 H24 0.020 +6RF plan-4 N2 0.020 +6RF plan-4 N3 0.020 +6RF plan-4 N4 0.020 +6RF plan-4 N5 0.020 +6RF plan-5 C13 0.020 +6RF plan-5 C23 0.020 +6RF plan-5 C26 0.020 +6RF plan-5 N6 0.020 +6RF plan-6 C13 0.020 +6RF plan-6 C9 0.020 +6RF plan-6 N6 0.020 +6RF plan-6 O1 0.020 +6RF plan-7 C10 0.020 +6RF plan-7 C19 0.020 +6RF plan-7 H23 0.020 +6RF plan-7 N2 0.020 +6RF plan-8 C21 0.020 +6RF plan-8 H25 0.020 +6RF plan-8 H26 0.020 +6RF plan-8 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6RF ring-1 C23 NO +6RF ring-1 C24 NO +6RF ring-1 N7 NO +6RF ring-1 C25 NO +6RF ring-1 C26 NO +6RF ring-1 N6 NO +6RF ring-2 C12 YES +6RF ring-2 C14 YES +6RF ring-2 C15 YES +6RF ring-2 C16 YES +6RF ring-2 C17 YES +6RF ring-2 C18 YES +6RF ring-3 C2 YES +6RF ring-3 C3 YES +6RF ring-3 C4 YES +6RF ring-3 C5 YES +6RF ring-3 C6 YES +6RF ring-3 C1 YES +6RF ring-4 C9 YES +6RF ring-4 C8 YES +6RF ring-4 C2 YES +6RF ring-4 C1 YES +6RF ring-4 N1 YES +6RF ring-4 C7 YES +6RF ring-5 C19 YES +6RF ring-5 N4 YES +6RF ring-5 C22 YES +6RF ring-5 N3 YES +6RF ring-5 C21 YES +6RF ring-5 C20 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -6RF InChI InChI 1.03 InChI=1S/C27H25FN8O/c1-16(34-26-20(14-29)25(30)32-15-33-26)24-22(17-5-3-2-4-6-17)23(27(37)36-11-9-31-10-12-36)19-13-18(28)7-8-21(19)35-24/h2-8,13,15-16,31H,9-12H2,1H3,(H3,30,32,33,34)/t16-/m0/s1 -6RF InChIKey InChI 1.03 QPRMAEKTXODJGJ-INIZCTEOSA-N -6RF SMILES_CANONICAL CACTVS 3.385 C[C@H](Nc1ncnc(N)c1C#N)c2nc3ccc(F)cc3c(C(=O)N4CCNCC4)c2c5ccccc5 -6RF SMILES CACTVS 3.385 C[CH](Nc1ncnc(N)c1C#N)c2nc3ccc(F)cc3c(C(=O)N4CCNCC4)c2c5ccccc5 -6RF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 C[C@@H](c1c(c(c2cc(ccc2n1)F)C(=O)N3CCNCC3)c4ccccc4)Nc5c(c(ncn5)N)C#N -6RF SMILES "OpenEye OEToolkits" 2.0.5 CC(c1c(c(c2cc(ccc2n1)F)C(=O)N3CCNCC3)c4ccccc4)Nc5c(c(ncn5)N)C#N +6RF InChI InChI 1.03 "InChI=1S/C27H25FN8O/c1-16(34-26-20(14-29)25(30)32-15-33-26)24-22(17-5-3-2-4-6-17)23(27(37)36-11-9-31-10-12-36)19-13-18(28)7-8-21(19)35-24/h2-8,13,15-16,31H,9-12H2,1H3,(H3,30,32,33,34)/t16-/m0/s1" +6RF InChIKey InChI 1.03 QPRMAEKTXODJGJ-INIZCTEOSA-N +6RF SMILES_CANONICAL CACTVS 3.385 "C[C@H](Nc1ncnc(N)c1C#N)c2nc3ccc(F)cc3c(C(=O)N4CCNCC4)c2c5ccccc5" +6RF SMILES CACTVS 3.385 "C[CH](Nc1ncnc(N)c1C#N)c2nc3ccc(F)cc3c(C(=O)N4CCNCC4)c2c5ccccc5" +6RF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C[C@@H](c1c(c(c2cc(ccc2n1)F)C(=O)N3CCNCC3)c4ccccc4)Nc5c(c(ncn5)N)C#N" +6RF SMILES "OpenEye OEToolkits" 2.0.5 "CC(c1c(c(c2cc(ccc2n1)F)C(=O)N3CCNCC3)c4ccccc4)Nc5c(c(ncn5)N)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6RF acedrg 243 "dictionary generator" -6RF acedrg_database 11 "data source" -6RF rdkit 2017.03.2 "Chemoinformatics tool" -6RF refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6RF acedrg 326 "dictionary generator" +6RF acedrg_database 12 "data source" +6RF rdkit 2023.03.3 "Chemoinformatics tool" +6RF servalcat 0.4.120 'optimization tool' diff --git a/6/6RJ.cif b/6/6RJ.cif index 413d9f818..23b0e89d7 100644 --- a/6/6RJ.cif +++ b/6/6RJ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,116 +7,165 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6RJ 6RJ 4-[4-chloranyl-2-(1~{H}-pyrazol-4-yl)phenoxy]-3-cyano-~{N}-(1,3-thiazol-2-yl)benzenesulfonamide NON-POLYMER 42 30 . -# +6RJ 6RJ "4-[4-chloranyl-2-(1~{H}-pyrazol-4-yl)phenoxy]-3-cyano-~{N}-(1,3-thiazol-2-yl)benzenesulfonamide" NON-POLYMER 42 30 . + data_comp_6RJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6RJ C4 C CR6 0 25.482 -29.898 1.913 -6RJ C6 C CR6 0 25.924 -27.519 2.018 -6RJ C13 C CR15 0 25.022 -24.787 -2.612 -6RJ C20 C CR16 0 23.981 -31.254 4.978 -6RJ C21 C CR16 0 24.064 -32.155 6.016 -6RJ C16 C CSP 0 25.912 -31.230 1.582 -6RJ C19 C CR6 0 23.418 -31.625 3.763 -6RJ C26 C CR15 0 22.978 -33.509 1.120 -6RJ C1 C CR16 0 24.660 -27.305 2.549 -6RJ C2 C CR16 0 23.803 -28.371 2.767 -6RJ C3 C CR6 0 24.199 -29.671 2.456 -6RJ C5 C CR16 0 26.337 -28.805 1.699 -6RJ S7 S S3 0 26.990 -26.147 1.748 -6RJ O8 O O 0 27.173 -25.488 3.000 -6RJ O9 O O 0 28.130 -26.580 1.006 -6RJ N10 N NH1 0 26.174 -25.097 0.802 -6RJ C11 C CR5 0 25.810 -25.322 -0.547 -6RJ N12 N NRD5 0 25.313 -24.342 -1.326 -6RJ C14 C CR15 0 25.307 -26.135 -2.798 -6RJ S15 S S2 0 25.911 -26.766 -1.388 -6RJ N17 N NSP 0 26.313 -32.272 1.309 -6RJ O18 O O2 0 23.316 -30.728 2.684 -6RJ C22 C CR6 0 23.574 -33.441 5.844 -6RJ C23 C CR16 0 23.005 -33.832 4.646 -6RJ C24 C CR6 0 22.921 -32.921 3.588 -6RJ C25 C CR5 0 22.309 -33.352 2.319 -6RJ N27 N NR5 0 22.077 -33.907 0.224 -6RJ N28 N NRD5 0 20.846 -34.021 0.772 -6RJ C29 C CR15 0 20.972 -33.686 2.047 -6RJ CL CL CL 0 23.676 -34.583 7.155 -6RJ H1 H H 0 24.669 -24.223 -3.279 -6RJ H2 H H 0 24.313 -30.386 5.098 -6RJ H3 H H 0 24.448 -31.900 6.833 -6RJ H4 H H 0 23.896 -33.362 0.967 -6RJ H5 H H 0 24.381 -26.434 2.763 -6RJ H6 H H 0 22.948 -28.214 3.129 -6RJ H7 H H 0 27.190 -28.954 1.339 -6RJ H8 H H 0 25.939 -24.331 1.149 -6RJ H9 H H 0 25.195 -26.656 -3.575 -6RJ H10 H H 0 22.679 -34.699 4.540 -6RJ H11 H H 0 22.244 -34.083 -0.636 -6RJ H12 H H 0 20.254 -33.682 2.659 +6RJ C4 C1 C CR6 0 0.249 0.058 -1.221 +6RJ C6 C2 C CR6 0 2.459 -0.820 -1.580 +6RJ C13 C3 C CR15 0 4.839 1.742 1.331 +6RJ C20 C4 C CR16 0 -1.100 0.680 1.680 +6RJ C21 C5 C CR16 0 -1.680 1.692 2.402 +6RJ C16 C6 C CSP 0 -0.736 1.059 -1.524 +6RJ C19 C7 C CR6 0 -1.874 -0.220 0.959 +6RJ C26 C8 C CR15 0 -5.539 -1.317 0.562 +6RJ C1 C9 C CR16 0 2.174 -1.894 -0.754 +6RJ C2 C10 C CR16 0 0.930 -1.999 -0.170 +6RJ C3 C11 C CR6 0 -0.051 -1.055 -0.425 +6RJ C5 C12 C CR16 0 1.503 0.148 -1.829 +6RJ S7 S1 S S3 0 4.042 -0.673 -2.332 +6RJ O8 O1 O O 0 4.977 -1.492 -1.628 +6RJ O9 O2 O O 0 3.877 -0.829 -3.742 +6RJ N10 N1 N NH1 0 4.525 0.870 -2.102 +6RJ C11 C13 C CR5 0 4.717 1.441 -0.883 +6RJ N12 N2 N N20 0 4.555 0.856 0.303 +6RJ C14 C14 C CR15 0 5.210 2.980 0.973 +6RJ S15 S2 S S2 0 5.221 3.093 -0.743 +6RJ N17 N3 N NSP 0 -1.519 1.857 -1.765 +6RJ O18 O3 O O 0 -1.248 -1.283 0.276 +6RJ C22 C15 C CR6 0 -3.056 1.754 2.486 +6RJ C23 C16 C CR16 0 -3.846 0.829 1.845 +6RJ C24 C17 C CR6 0 -3.265 -0.216 1.105 +6RJ C25 C18 C CR5 0 -4.144 -1.190 0.404 +6RJ N27 N4 N NH1 0 -5.958 -2.298 -0.243 +6RJ N28 N5 N N20 0 -4.951 -2.835 -0.937 +6RJ C29 C19 C CR15 0 -3.867 -2.173 -0.555 +6RJ CL CL1 CL CL 0 -3.806 3.020 3.418 +6RJ H1 H1 H H 0 4.772 1.482 2.228 +6RJ H2 H2 H H 0 -0.166 0.653 1.617 +6RJ H3 H3 H H 0 -1.146 2.327 2.843 +6RJ H4 H4 H H 0 -6.122 -0.822 1.137 +6RJ H5 H5 H H 0 2.822 -2.550 -0.586 +6RJ H6 H6 H H 0 0.739 -2.729 0.394 +6RJ H7 H7 H H 0 1.701 0.880 -2.397 +6RJ H8 H8 H H 0 4.664 1.340 -2.808 +6RJ H9 H9 H H 0 5.431 3.678 1.559 +6RJ H10 H10 H H 0 -4.775 0.892 1.916 +6RJ H11 H11 H H 0 -6.802 -2.580 -0.328 +6RJ H12 H12 H H 0 -3.012 -2.380 -0.920 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6RJ C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN){1|C<3>,1|H<1>,1|S<4>} +6RJ C6 C[6a](C[6a]C[6a]H)2(SNOO){1|C<2>,1|C<3>,1|H<1>} +6RJ C13 C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|N<3>} +6RJ C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|Cl<1>,2|C<3>} +6RJ C21 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +6RJ C16 C(C[6a]C[6a]2)(N) +6RJ C19 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(OC[6a]){2|H<1>,3|C<3>} +6RJ C26 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(H){1|H<1>,2|C<3>} +6RJ C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>} +6RJ C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|S<4>} +6RJ C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC[6a]){1|C<3>,2|H<1>} +6RJ C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>} +6RJ S7 S(C[6a]C[6a]2)(NC[5a]H)(O)2 +6RJ O8 O(SC[6a]NO) +6RJ O9 O(SC[6a]NO) +6RJ N10 N(C[5a]N[5a]S[5a])(SC[6a]OO)(H) +6RJ C11 C[5a](N[5a]C[5a])(S[5a]C[5a])(NHS){2|H<1>} +6RJ N12 N[5a](C[5a]C[5a]H)(C[5a]S[5a]N){1|H<1>} +6RJ C14 C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|N<3>} +6RJ S15 S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>} +6RJ N17 N(CC[6a]) +6RJ O18 O(C[6a]C[6a]2)2 +6RJ C22 C[6a](C[6a]C[6a]H)2(Cl){1|H<1>,2|C<3>} +6RJ C23 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]Cl)(H){1|H<1>,1|O<2>,3|C<3>} +6RJ C24 C[6a](C[5a]C[5a]2)(C[6a]C[6a]H)(C[6a]C[6a]O){1|Cl<1>,1|C<3>,1|N<2>,1|N<3>,3|H<1>} +6RJ C25 C[5a](C[5a]N[5a]H)2(C[6a]C[6a]2){1|O<2>,2|C<3>,2|H<1>} +6RJ N27 N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>} +6RJ N28 N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>} +6RJ C29 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){2|C<3>,2|H<1>} +6RJ CL Cl(C[6a]C[6a]2) +6RJ H1 H(C[5a]C[5a]N[5a]) +6RJ H2 H(C[6a]C[6a]2) +6RJ H3 H(C[6a]C[6a]2) +6RJ H4 H(C[5a]C[5a]N[5a]) +6RJ H5 H(C[6a]C[6a]2) +6RJ H6 H(C[6a]C[6a]2) +6RJ H7 H(C[6a]C[6a]2) +6RJ H8 H(NC[5a]S) +6RJ H9 H(C[5a]C[5a]S[5a]) +6RJ H10 H(C[6a]C[6a]2) +6RJ H11 H(N[5a]C[5a]N[5a]) +6RJ H12 H(C[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6RJ C13 C14 DOUBLE y 1.380 0.0196 1.380 0.0196 -6RJ C14 S15 SINGLE y 1.695 0.0200 1.695 0.0200 -6RJ C13 N12 SINGLE y 1.371 0.0139 1.371 0.0139 -6RJ C11 N12 DOUBLE y 1.335 0.0145 1.335 0.0145 -6RJ C11 S15 SINGLE y 1.695 0.0200 1.695 0.0200 -6RJ N10 C11 SINGLE n 1.402 0.0200 1.402 0.0200 -6RJ C26 N27 SINGLE y 1.331 0.0100 1.331 0.0100 -6RJ N27 N28 SINGLE y 1.350 0.0100 1.350 0.0100 -6RJ C16 N17 TRIPLE n 1.149 0.0200 1.149 0.0200 -6RJ C26 C25 DOUBLE y 1.391 0.0200 1.391 0.0200 -6RJ C4 C16 SINGLE n 1.438 0.0100 1.438 0.0100 -6RJ S7 N10 SINGLE n 1.630 0.0116 1.630 0.0116 -6RJ N28 C29 DOUBLE y 1.323 0.0100 1.323 0.0100 -6RJ C4 C3 DOUBLE y 1.402 0.0131 1.402 0.0131 -6RJ C4 C5 SINGLE y 1.399 0.0124 1.399 0.0124 -6RJ C2 C3 SINGLE y 1.388 0.0123 1.388 0.0123 -6RJ C3 O18 SINGLE n 1.391 0.0127 1.391 0.0127 -6RJ C6 C5 DOUBLE y 1.384 0.0100 1.384 0.0100 -6RJ S7 O9 DOUBLE n 1.427 0.0100 1.427 0.0100 -6RJ C1 C2 DOUBLE y 1.381 0.0100 1.381 0.0100 -6RJ C19 O18 SINGLE n 1.403 0.0100 1.403 0.0100 -6RJ C6 C1 SINGLE y 1.384 0.0100 1.384 0.0100 -6RJ C6 S7 SINGLE n 1.756 0.0100 1.756 0.0100 -6RJ S7 O8 DOUBLE n 1.427 0.0100 1.427 0.0100 -6RJ C25 C29 SINGLE y 1.407 0.0109 1.407 0.0109 -6RJ C24 C25 SINGLE n 1.472 0.0100 1.472 0.0100 -6RJ C19 C24 SINGLE y 1.392 0.0100 1.392 0.0100 -6RJ C20 C19 DOUBLE y 1.382 0.0100 1.382 0.0100 -6RJ C23 C24 DOUBLE y 1.395 0.0100 1.395 0.0100 -6RJ C20 C21 SINGLE y 1.373 0.0100 1.373 0.0100 -6RJ C22 C23 SINGLE y 1.380 0.0133 1.380 0.0133 -6RJ C21 C22 DOUBLE y 1.384 0.0100 1.384 0.0100 -6RJ C22 CL SINGLE n 1.742 0.0100 1.742 0.0100 -6RJ C13 H1 SINGLE n 1.082 0.0130 0.942 0.0176 -6RJ C20 H2 SINGLE n 1.082 0.0130 0.937 0.0135 -6RJ C21 H3 SINGLE n 1.082 0.0130 0.939 0.0186 -6RJ C26 H4 SINGLE n 1.082 0.0130 0.942 0.0200 -6RJ C1 H5 SINGLE n 1.082 0.0130 0.939 0.0200 -6RJ C2 H6 SINGLE n 1.082 0.0130 0.942 0.0170 -6RJ C5 H7 SINGLE n 1.082 0.0130 0.938 0.0102 -6RJ N10 H8 SINGLE n 1.016 0.0100 0.873 0.0200 -6RJ C14 H9 SINGLE n 1.082 0.0130 0.942 0.0200 -6RJ C23 H10 SINGLE n 1.082 0.0130 0.933 0.0100 -6RJ N27 H11 SINGLE n 1.016 0.0100 0.894 0.0200 -6RJ C29 H12 SINGLE n 1.082 0.0130 0.943 0.0100 +6RJ C13 C14 DOUBLE y 1.340 0.0103 1.340 0.0103 +6RJ C14 S15 SINGLE y 1.723 0.0100 1.723 0.0100 +6RJ C13 N12 SINGLE y 1.382 0.0100 1.382 0.0100 +6RJ C11 N12 DOUBLE y 1.319 0.0200 1.319 0.0200 +6RJ C11 S15 SINGLE y 1.735 0.0100 1.735 0.0100 +6RJ N10 C11 SINGLE n 1.351 0.0182 1.351 0.0182 +6RJ C26 N27 SINGLE y 1.339 0.0100 1.339 0.0100 +6RJ N27 N28 SINGLE y 1.340 0.0113 1.340 0.0113 +6RJ C16 N17 TRIPLE n 1.143 0.0104 1.143 0.0104 +6RJ C26 C25 DOUBLE y 1.392 0.0178 1.392 0.0178 +6RJ C4 C16 SINGLE n 1.436 0.0100 1.436 0.0100 +6RJ S7 N10 SINGLE n 1.631 0.0112 1.631 0.0112 +6RJ N28 C29 DOUBLE y 1.326 0.0100 1.326 0.0100 +6RJ C4 C3 DOUBLE y 1.390 0.0100 1.390 0.0100 +6RJ C4 C5 SINGLE y 1.396 0.0100 1.396 0.0100 +6RJ C2 C3 SINGLE y 1.383 0.0100 1.383 0.0100 +6RJ C3 O18 SINGLE n 1.390 0.0119 1.390 0.0119 +6RJ C6 C5 DOUBLE y 1.385 0.0101 1.385 0.0101 +6RJ S7 O9 DOUBLE n 1.428 0.0100 1.428 0.0100 +6RJ C1 C2 DOUBLE y 1.379 0.0100 1.379 0.0100 +6RJ C19 O18 SINGLE n 1.400 0.0100 1.400 0.0100 +6RJ C6 C1 SINGLE y 1.386 0.0100 1.386 0.0100 +6RJ C6 S7 SINGLE n 1.756 0.0100 1.756 0.0100 +6RJ S7 O8 DOUBLE n 1.428 0.0100 1.428 0.0100 +6RJ C25 C29 SINGLE y 1.395 0.0100 1.395 0.0100 +6RJ C24 C25 SINGLE n 1.472 0.0110 1.472 0.0110 +6RJ C19 C24 SINGLE y 1.388 0.0100 1.388 0.0100 +6RJ C20 C19 DOUBLE y 1.379 0.0100 1.379 0.0100 +6RJ C23 C24 DOUBLE y 1.393 0.0153 1.393 0.0153 +6RJ C20 C21 SINGLE y 1.374 0.0100 1.374 0.0100 +6RJ C22 C23 SINGLE y 1.379 0.0104 1.379 0.0104 +6RJ C21 C22 DOUBLE y 1.385 0.0100 1.385 0.0100 +6RJ C22 CL SINGLE n 1.742 0.0100 1.742 0.0100 +6RJ C13 H1 SINGLE n 1.085 0.0150 0.937 0.0164 +6RJ C20 H2 SINGLE n 1.085 0.0150 0.937 0.0134 +6RJ C21 H3 SINGLE n 1.085 0.0150 0.939 0.0157 +6RJ C26 H4 SINGLE n 1.085 0.0150 0.957 0.0166 +6RJ C1 H5 SINGLE n 1.085 0.0150 0.937 0.0168 +6RJ C2 H6 SINGLE n 1.085 0.0150 0.942 0.0182 +6RJ C5 H7 SINGLE n 1.085 0.0150 0.947 0.0200 +6RJ N10 H8 SINGLE n 1.013 0.0120 0.859 0.0200 +6RJ C14 H9 SINGLE n 1.085 0.0150 0.938 0.0174 +6RJ C23 H10 SINGLE n 1.085 0.0150 0.935 0.0100 +6RJ N27 H11 SINGLE n 1.013 0.0120 0.894 0.0200 +6RJ C29 H12 SINGLE n 1.085 0.0150 0.954 0.0103 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -125,77 +173,78 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6RJ C16 C4 C3 120.004 1.50 -6RJ C16 C4 C5 120.652 1.50 -6RJ C3 C4 C5 119.344 1.50 -6RJ C5 C6 C1 120.440 1.50 -6RJ C5 C6 S7 119.625 1.50 -6RJ C1 C6 S7 119.935 1.50 -6RJ C14 C13 N12 109.059 1.50 -6RJ C14 C13 H1 126.158 1.50 -6RJ N12 C13 H1 124.783 1.50 -6RJ C19 C20 C21 119.995 1.50 -6RJ C19 C20 H2 120.115 1.50 -6RJ C21 C20 H2 119.891 1.50 -6RJ C20 C21 C22 119.476 1.50 -6RJ C20 C21 H3 120.184 1.50 -6RJ C22 C21 H3 120.340 1.50 -6RJ N17 C16 C4 177.968 1.50 -6RJ O18 C19 C24 119.680 2.52 -6RJ O18 C19 C20 120.063 3.00 -6RJ C24 C19 C20 120.256 1.50 -6RJ N27 C26 C25 107.341 1.50 -6RJ N27 C26 H4 126.329 1.72 -6RJ C25 C26 H4 126.331 1.51 -6RJ C2 C1 C6 120.086 1.50 -6RJ C2 C1 H5 119.733 1.50 -6RJ C6 C1 H5 120.181 1.50 -6RJ C3 C2 C1 120.054 1.50 -6RJ C3 C2 H6 120.071 1.50 -6RJ C1 C2 H6 119.876 1.50 -6RJ C4 C3 C2 119.705 1.50 -6RJ C4 C3 O18 119.480 2.02 -6RJ C2 C3 O18 120.815 2.24 -6RJ C4 C5 C6 120.372 1.50 -6RJ C4 C5 H7 119.484 1.50 -6RJ C6 C5 H7 120.144 1.50 -6RJ N10 S7 O9 106.736 1.93 -6RJ N10 S7 C6 106.775 1.50 -6RJ N10 S7 O8 106.736 1.93 -6RJ O9 S7 C6 108.201 1.50 -6RJ O9 S7 O8 120.098 1.50 -6RJ C6 S7 O8 108.201 1.50 -6RJ C11 N10 S7 122.438 2.29 -6RJ C11 N10 H8 118.840 2.44 -6RJ S7 N10 H8 118.722 1.50 -6RJ N12 C11 S15 108.467 3.00 -6RJ N12 C11 N10 126.890 2.98 -6RJ S15 C11 N10 124.642 3.00 -6RJ C13 N12 C11 105.539 1.50 -6RJ C13 C14 S15 108.467 3.00 -6RJ C13 C14 H9 128.633 1.50 -6RJ S15 C14 H9 122.899 3.00 -6RJ C14 S15 C11 108.467 3.00 -6RJ C3 O18 C19 118.469 2.57 -6RJ C23 C22 C21 121.472 1.50 -6RJ C23 C22 CL 119.153 1.50 -6RJ C21 C22 CL 119.382 1.50 -6RJ C24 C23 C22 119.879 1.50 -6RJ C24 C23 H10 119.809 1.50 -6RJ C22 C23 H10 120.312 1.50 -6RJ C25 C24 C19 121.413 1.50 -6RJ C25 C24 C23 119.672 1.50 -6RJ C19 C24 C23 118.915 1.50 -6RJ C26 C25 C29 106.412 1.50 -6RJ C26 C25 C24 124.850 1.77 -6RJ C29 C25 C24 128.737 2.56 -6RJ C26 N27 N28 111.122 1.50 -6RJ C26 N27 H11 125.785 2.30 -6RJ N28 N27 H11 123.093 2.09 -6RJ N27 N28 C29 105.367 1.50 -6RJ N28 C29 C25 109.758 1.50 -6RJ N28 C29 H12 123.635 2.33 -6RJ C25 C29 H12 126.607 3.00 +6RJ C16 C4 C3 120.140 1.50 +6RJ C16 C4 C5 120.361 1.50 +6RJ C3 C4 C5 119.499 1.50 +6RJ C5 C6 C1 121.357 1.50 +6RJ C5 C6 S7 119.220 1.50 +6RJ C1 C6 S7 119.423 1.50 +6RJ C14 C13 N12 115.530 1.50 +6RJ C14 C13 H1 122.667 2.49 +6RJ N12 C13 H1 121.804 2.56 +6RJ C19 C20 C21 119.975 1.50 +6RJ C19 C20 H2 120.276 1.50 +6RJ C21 C20 H2 119.749 1.50 +6RJ C20 C21 C22 119.499 1.50 +6RJ C20 C21 H3 120.169 1.50 +6RJ C22 C21 H3 120.332 1.50 +6RJ N17 C16 C4 180.000 3.00 +6RJ O18 C19 C24 120.235 1.50 +6RJ O18 C19 C20 119.523 1.50 +6RJ C24 C19 C20 120.241 1.50 +6RJ N27 C26 C25 107.463 1.50 +6RJ N27 C26 H4 125.175 3.00 +6RJ C25 C26 H4 127.362 3.00 +6RJ C2 C1 C6 120.015 1.50 +6RJ C2 C1 H5 119.790 1.50 +6RJ C6 C1 H5 120.195 1.50 +6RJ C3 C2 C1 119.885 1.50 +6RJ C3 C2 H6 120.073 1.50 +6RJ C1 C2 H6 120.041 1.50 +6RJ C4 C3 C2 119.715 1.50 +6RJ C4 C3 O18 118.157 2.11 +6RJ C2 C3 O18 122.128 3.00 +6RJ C4 C5 C6 119.528 1.50 +6RJ C4 C5 H7 120.017 1.50 +6RJ C6 C5 H7 120.454 1.50 +6RJ N10 S7 O9 106.641 3.00 +6RJ N10 S7 C6 106.291 2.32 +6RJ N10 S7 O8 106.641 3.00 +6RJ O9 S7 C6 108.276 1.50 +6RJ O9 S7 O8 120.112 1.50 +6RJ C6 S7 O8 108.276 1.50 +6RJ C11 N10 S7 123.301 1.50 +6RJ C11 N10 H8 119.139 1.50 +6RJ S7 N10 H8 117.561 3.00 +6RJ N12 C11 S15 112.833 1.50 +6RJ N12 C11 N10 124.448 3.00 +6RJ S15 C11 N10 122.719 3.00 +6RJ C13 N12 C11 108.870 1.50 +6RJ C13 C14 S15 109.799 1.50 +6RJ C13 C14 H9 125.607 3.00 +6RJ S15 C14 H9 124.593 3.00 +6RJ C14 S15 C11 92.968 1.50 +6RJ C3 O18 C19 111.770 1.50 +6RJ C23 C22 C21 121.652 1.50 +6RJ C23 C22 CL 119.037 1.50 +6RJ C21 C22 CL 119.311 1.50 +6RJ C24 C23 C22 119.982 1.50 +6RJ C24 C23 H10 119.776 1.50 +6RJ C22 C23 H10 120.242 1.50 +6RJ C25 C24 C19 121.072 1.50 +6RJ C25 C24 C23 120.277 1.66 +6RJ C19 C24 C23 118.650 1.50 +6RJ C26 C25 C29 103.652 1.50 +6RJ C26 C25 C24 127.246 3.00 +6RJ C29 C25 C24 129.102 3.00 +6RJ C26 N27 N28 112.168 1.50 +6RJ C26 N27 H11 125.586 3.00 +6RJ N28 N27 H11 122.246 3.00 +6RJ N27 N28 C29 105.222 1.51 +6RJ N28 C29 C25 111.495 1.50 +6RJ N28 C29 H12 123.767 3.00 +6RJ C25 C29 H12 124.738 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -206,35 +255,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6RJ const_34 O18 C3 C4 C16 0.000 10.0 2 -6RJ const_71 C16 C4 C5 C6 180.000 10.0 2 -6RJ other_tor_1 N17 C16 C4 C3 90.000 10.0 1 -6RJ sp2_sp2_5 C4 C3 O18 C19 180.000 5.0 2 -6RJ sp2_sp3_2 C11 N10 S7 O9 120.000 10.0 6 -6RJ sp2_sp2_1 N12 C11 N10 S7 180.000 5.0 2 -6RJ const_10 N10 C11 N12 C13 180.000 10.0 2 -6RJ const_sp2_sp2_8 N10 C11 S15 C14 180.000 5.0 2 -6RJ const_sp2_sp2_5 C13 C14 S15 C11 0.000 5.0 2 -6RJ const_48 C4 C5 C6 S7 180.000 10.0 2 -6RJ sp2_sp3_9 C5 C6 S7 N10 30.000 10.0 6 -6RJ const_44 C2 C1 C6 S7 180.000 10.0 2 -6RJ const_25 CL C22 C23 C24 180.000 10.0 2 -6RJ const_20 C22 C23 C24 C25 180.000 10.0 2 -6RJ sp2_sp2_9 C19 C24 C25 C26 180.000 5.0 2 -6RJ const_59 C26 C25 C29 N28 0.000 10.0 2 -6RJ const_55 C26 N27 N28 C29 0.000 10.0 2 -6RJ const_57 C25 C29 N28 N27 0.000 10.0 2 -6RJ const_63 C14 C13 N12 C11 0.000 10.0 2 -6RJ const_sp2_sp2_1 N12 C13 C14 S15 0.000 5.0 2 -6RJ const_73 C19 C20 C21 C22 0.000 10.0 2 -6RJ const_13 O18 C19 C20 C21 180.000 10.0 2 -6RJ const_28 C20 C21 C22 CL 180.000 10.0 2 -6RJ sp2_sp2_7 C24 C19 O18 C3 180.000 5.0 2 -6RJ const_18 O18 C19 C24 C25 0.000 10.0 2 -6RJ const_65 C29 C25 C26 N27 0.000 10.0 2 -6RJ const_51 C25 C26 N27 N28 0.000 10.0 2 -6RJ const_39 C6 C1 C2 C3 0.000 10.0 2 -6RJ const_36 C1 C2 C3 O18 180.000 10.0 2 +6RJ const_0 O18 C3 C4 C16 0.000 0.0 1 +6RJ const_1 C16 C4 C5 C6 180.000 0.0 1 +6RJ sp2_sp2_1 C4 C3 O18 C19 180.000 5.0 2 +6RJ sp2_sp3_1 C11 N10 S7 O9 120.000 20.0 6 +6RJ sp2_sp2_2 N12 C11 N10 S7 180.000 5.0 2 +6RJ const_2 N10 C11 N12 C13 180.000 0.0 1 +6RJ const_3 N10 C11 S15 C14 180.000 0.0 1 +6RJ const_4 C13 C14 S15 C11 0.000 0.0 1 +6RJ const_5 C4 C5 C6 S7 180.000 0.0 1 +6RJ sp2_sp3_2 C5 C6 S7 N10 30.000 20.0 6 +6RJ const_6 C2 C1 C6 S7 180.000 0.0 1 +6RJ const_7 CL C22 C23 C24 180.000 0.0 1 +6RJ const_8 C22 C23 C24 C25 180.000 0.0 1 +6RJ sp2_sp2_3 C19 C24 C25 C26 180.000 5.0 2 +6RJ const_9 C26 C25 C29 N28 0.000 0.0 1 +6RJ const_10 C26 N27 N28 C29 0.000 0.0 1 +6RJ const_11 C25 C29 N28 N27 0.000 0.0 1 +6RJ const_12 C14 C13 N12 C11 0.000 0.0 1 +6RJ const_13 N12 C13 C14 S15 0.000 0.0 1 +6RJ const_14 C19 C20 C21 C22 0.000 0.0 1 +6RJ const_15 O18 C19 C20 C21 180.000 0.0 1 +6RJ const_16 C20 C21 C22 CL 180.000 0.0 1 +6RJ sp2_sp2_4 C24 C19 O18 C3 180.000 5.0 2 +6RJ const_17 O18 C19 C24 C25 0.000 0.0 1 +6RJ const_18 C29 C25 C26 N27 0.000 0.0 1 +6RJ const_19 C25 C26 N27 N28 0.000 0.0 1 +6RJ const_20 C6 C1 C2 C3 0.000 0.0 1 +6RJ const_21 C1 C2 C3 O18 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -243,75 +292,106 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -6RJ chir_1 S7 O9 O8 N10 both +6RJ chir_1 S7 O9 O8 N10 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -6RJ plan-1 C1 0.020 -6RJ plan-1 C16 0.020 -6RJ plan-1 C2 0.020 -6RJ plan-1 C3 0.020 -6RJ plan-1 C4 0.020 -6RJ plan-1 C5 0.020 -6RJ plan-1 C6 0.020 -6RJ plan-1 H5 0.020 -6RJ plan-1 H6 0.020 -6RJ plan-1 H7 0.020 -6RJ plan-1 O18 0.020 -6RJ plan-1 S7 0.020 -6RJ plan-2 C11 0.020 -6RJ plan-2 C13 0.020 -6RJ plan-2 C14 0.020 -6RJ plan-2 H1 0.020 -6RJ plan-2 H9 0.020 -6RJ plan-2 N10 0.020 -6RJ plan-2 N12 0.020 -6RJ plan-2 S15 0.020 -6RJ plan-3 C19 0.020 -6RJ plan-3 C20 0.020 -6RJ plan-3 C21 0.020 -6RJ plan-3 C22 0.020 -6RJ plan-3 C23 0.020 -6RJ plan-3 C24 0.020 -6RJ plan-3 C25 0.020 -6RJ plan-3 CL 0.020 -6RJ plan-3 H10 0.020 -6RJ plan-3 H2 0.020 -6RJ plan-3 H3 0.020 -6RJ plan-3 O18 0.020 -6RJ plan-4 C24 0.020 -6RJ plan-4 C25 0.020 -6RJ plan-4 C26 0.020 -6RJ plan-4 C29 0.020 -6RJ plan-4 H11 0.020 -6RJ plan-4 H12 0.020 -6RJ plan-4 H4 0.020 -6RJ plan-4 N27 0.020 -6RJ plan-4 N28 0.020 -6RJ plan-5 C11 0.020 -6RJ plan-5 H8 0.020 -6RJ plan-5 N10 0.020 -6RJ plan-5 S7 0.020 +6RJ plan-1 C1 0.020 +6RJ plan-1 C16 0.020 +6RJ plan-1 C2 0.020 +6RJ plan-1 C3 0.020 +6RJ plan-1 C4 0.020 +6RJ plan-1 C5 0.020 +6RJ plan-1 C6 0.020 +6RJ plan-1 H5 0.020 +6RJ plan-1 H6 0.020 +6RJ plan-1 H7 0.020 +6RJ plan-1 O18 0.020 +6RJ plan-1 S7 0.020 +6RJ plan-2 C11 0.020 +6RJ plan-2 C13 0.020 +6RJ plan-2 C14 0.020 +6RJ plan-2 H1 0.020 +6RJ plan-2 H9 0.020 +6RJ plan-2 N10 0.020 +6RJ plan-2 N12 0.020 +6RJ plan-2 S15 0.020 +6RJ plan-3 C19 0.020 +6RJ plan-3 C20 0.020 +6RJ plan-3 C21 0.020 +6RJ plan-3 C22 0.020 +6RJ plan-3 C23 0.020 +6RJ plan-3 C24 0.020 +6RJ plan-3 C25 0.020 +6RJ plan-3 CL 0.020 +6RJ plan-3 H10 0.020 +6RJ plan-3 H2 0.020 +6RJ plan-3 H3 0.020 +6RJ plan-3 O18 0.020 +6RJ plan-4 C24 0.020 +6RJ plan-4 C25 0.020 +6RJ plan-4 C26 0.020 +6RJ plan-4 C29 0.020 +6RJ plan-4 H11 0.020 +6RJ plan-4 H12 0.020 +6RJ plan-4 H4 0.020 +6RJ plan-4 N27 0.020 +6RJ plan-4 N28 0.020 +6RJ plan-5 C11 0.020 +6RJ plan-5 H8 0.020 +6RJ plan-5 N10 0.020 +6RJ plan-5 S7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6RJ ring-1 C4 YES +6RJ ring-1 C6 YES +6RJ ring-1 C1 YES +6RJ ring-1 C2 YES +6RJ ring-1 C3 YES +6RJ ring-1 C5 YES +6RJ ring-2 C13 YES +6RJ ring-2 C11 YES +6RJ ring-2 N12 YES +6RJ ring-2 C14 YES +6RJ ring-2 S15 YES +6RJ ring-3 C20 YES +6RJ ring-3 C21 YES +6RJ ring-3 C19 YES +6RJ ring-3 C22 YES +6RJ ring-3 C23 YES +6RJ ring-3 C24 YES +6RJ ring-4 C26 YES +6RJ ring-4 C25 YES +6RJ ring-4 N27 YES +6RJ ring-4 N28 YES +6RJ ring-4 C29 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -6RJ InChI InChI 1.03 InChI=1S/C19H12ClN5O3S2/c20-14-1-3-18(16(8-14)13-10-23-24-11-13)28-17-4-2-15(7-12(17)9-21)30(26,27)25-19-22-5-6-29-19/h1-8,10-11H,(H,22,25)(H,23,24) -6RJ InChIKey InChI 1.03 XPZRWGQUAVWXIG-UHFFFAOYSA-N -6RJ SMILES_CANONICAL CACTVS 3.385 Clc1ccc(Oc2ccc(cc2C#N)[S](=O)(=O)Nc3sccn3)c(c1)c4c[nH]nc4 -6RJ SMILES CACTVS 3.385 Clc1ccc(Oc2ccc(cc2C#N)[S](=O)(=O)Nc3sccn3)c(c1)c4c[nH]nc4 -6RJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 c1cc(c(cc1S(=O)(=O)Nc2nccs2)C#N)Oc3ccc(cc3c4c[nH]nc4)Cl -6RJ SMILES "OpenEye OEToolkits" 2.0.5 c1cc(c(cc1S(=O)(=O)Nc2nccs2)C#N)Oc3ccc(cc3c4c[nH]nc4)Cl +6RJ InChI InChI 1.03 "InChI=1S/C19H12ClN5O3S2/c20-14-1-3-18(16(8-14)13-10-23-24-11-13)28-17-4-2-15(7-12(17)9-21)30(26,27)25-19-22-5-6-29-19/h1-8,10-11H,(H,22,25)(H,23,24)" +6RJ InChIKey InChI 1.03 XPZRWGQUAVWXIG-UHFFFAOYSA-N +6RJ SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(Oc2ccc(cc2C#N)[S](=O)(=O)Nc3sccn3)c(c1)c4c[nH]nc4" +6RJ SMILES CACTVS 3.385 "Clc1ccc(Oc2ccc(cc2C#N)[S](=O)(=O)Nc3sccn3)c(c1)c4c[nH]nc4" +6RJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(c(cc1S(=O)(=O)Nc2nccs2)C#N)Oc3ccc(cc3c4c[nH]nc4)Cl" +6RJ SMILES "OpenEye OEToolkits" 2.0.5 "c1cc(c(cc1S(=O)(=O)Nc2nccs2)C#N)Oc3ccc(cc3c4c[nH]nc4)Cl" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6RJ acedrg 243 "dictionary generator" -6RJ acedrg_database 11 "data source" -6RJ rdkit 2017.03.2 "Chemoinformatics tool" -6RJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6RJ acedrg 326 "dictionary generator" +6RJ acedrg_database 12 "data source" +6RJ rdkit 2023.03.3 "Chemoinformatics tool" +6RJ servalcat 0.4.120 'optimization tool' diff --git a/6/6RL.cif b/6/6RL.cif index 2640fc477..860588703 100644 --- a/6/6RL.cif +++ b/6/6RL.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,123 +7,176 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6RL 6RL "2-[[6-[(3~{R})-3-azanylpiperidin-1-yl]-3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]methyl]-4-fluoranyl-benzenecarbonitrile" NON-POLYMER 46 26 . -# +6RL 6RL "2-[[6-[(3~{R})-3-azanylpiperidin-1-yl]-3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]methyl]-4-fluoranyl-benzenecarbonitrile" NON-POLYMER 46 26 . + data_comp_6RL -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6RL C5 C CR16 0 44.100 32.416 14.293 -6RL C6 C CR6 0 43.539 33.628 14.483 -6RL C8 C CH2 0 45.113 35.302 15.354 -6RL C10 C CH2 0 45.188 35.856 17.805 -6RL C17 C CR6 0 40.442 35.448 13.964 -6RL C21 C CR16 0 37.652 35.473 14.324 -6RL C22 C CR16 0 38.462 34.899 15.279 -6RL C24 C CSP 0 40.659 34.269 16.143 -6RL C26 C CR6 0 42.174 33.355 12.478 -6RL C1 C CH3 0 42.318 31.326 11.147 -6RL N2 N NR6 0 42.759 32.113 12.313 -6RL C3 C CR6 0 43.726 31.588 13.185 -6RL O4 O O 0 44.203 30.476 12.975 -6RL N7 N NT 0 43.924 34.455 15.582 -6RL C9 C CH2 0 45.193 36.412 16.382 -6RL C11 C CH1 0 44.016 34.899 18.026 -6RL N13 N NT2 0 42.752 35.640 18.153 -6RL C14 C CH2 0 43.950 33.827 16.915 -6RL N15 N NR6 0 42.564 34.114 13.580 -6RL C16 C CH2 0 41.945 35.454 13.748 -6RL C18 C CR16 0 39.600 36.030 13.011 -6RL C19 C CR6 0 38.239 36.023 13.215 -6RL F20 F F 0 37.440 36.590 12.272 -6RL C23 C CR6 0 39.850 34.878 15.120 -6RL N25 N NSP 0 41.309 33.818 16.976 -6RL O27 O O 0 41.339 33.767 11.686 -6RL H1 H H 0 44.750 32.099 14.905 -6RL H2 H H 0 45.926 34.745 15.408 -6RL H3 H H 0 45.069 35.696 14.450 -6RL H4 H H 0 45.128 36.601 18.450 -6RL H5 H H 0 46.035 35.377 17.974 -6RL H6 H H 0 36.717 35.488 14.430 -6RL H7 H H 0 38.071 34.514 16.053 -6RL H8 H H 0 42.776 30.473 11.113 -6RL H9 H H 0 42.511 31.818 10.332 -6RL H10 H H 0 41.362 31.167 11.206 -6RL H11 H H 0 44.425 37.020 16.265 -6RL H12 H H 0 46.019 36.932 16.236 -6RL H13 H H 0 44.177 34.434 18.883 -6RL H14 H H 0 42.808 36.239 18.808 -6RL H15 H H 0 42.552 36.060 17.396 -6RL H17 H H 0 44.739 33.238 16.984 -6RL H18 H H 0 43.143 33.273 17.038 -6RL H19 H H 0 42.359 35.914 14.502 -6RL H20 H H 0 42.144 35.982 12.950 -6RL H21 H H 0 39.977 36.423 12.220 +6RL C5 C1 C CR16 0 0.975 1.720 1.264 +6RL C6 C2 C CR6 0 0.527 0.701 0.502 +6RL C8 C3 C CH2 0 1.810 -1.290 1.335 +6RL C10 C4 C CH2 0 4.054 -1.411 0.173 +6RL C17 C5 C CR6 0 -2.399 -0.960 -0.367 +6RL C21 C6 C CR16 0 -4.401 -2.470 0.907 +6RL C22 C7 C CR16 0 -4.690 -1.785 -0.243 +6RL C24 C8 C CSP 0 -4.057 -0.331 -2.093 +6RL C26 C9 C CR6 0 -1.498 1.987 0.017 +6RL C1 C10 C CH3 0 -1.868 4.162 1.034 +6RL N2 N1 N NH0 0 -1.019 2.974 0.851 +6RL C3 C11 C CR6 0 0.215 2.907 1.506 +6RL O4 O1 O O 0 0.581 3.828 2.229 +6RL N7 N2 N NH0 0 1.328 -0.423 0.235 +6RL C9 C12 C CH2 0 3.320 -1.174 1.492 +6RL C11 C13 C CH1 0 3.534 -0.524 -0.956 +6RL N13 N3 N N32 0 4.194 -0.839 -2.224 +6RL C14 C14 C CH2 0 1.985 -0.637 -1.065 +6RL N15 N4 N NH0 0 -0.685 0.871 -0.194 +6RL C16 C15 C CH2 0 -1.313 -0.153 -1.060 +6RL C18 C16 C CR16 0 -2.121 -1.665 0.796 +6RL C19 C17 C CR6 0 -3.125 -2.395 1.401 +6RL F20 F1 F F 0 -2.833 -3.071 2.541 +6RL C23 C18 C CR6 0 -3.702 -1.035 -0.884 +6RL N25 N5 N NSP 0 -4.339 0.225 -3.051 +6RL O27 O2 O O 0 -2.580 2.099 -0.533 +6RL H1 H1 H H 0 1.813 1.634 1.690 +6RL H2 H2 H H 0 1.572 -2.226 1.144 +6RL H3 H3 H H 0 1.373 -1.034 2.179 +6RL H4 H4 H H 0 3.958 -2.355 -0.089 +6RL H5 H5 H H 0 5.014 -1.235 0.301 +6RL H6 H6 H H 0 -5.060 -2.977 1.345 +6RL H7 H7 H H 0 -5.562 -1.821 -0.602 +6RL H8 H8 H H 0 -1.594 4.665 1.816 +6RL H9 H9 H H 0 -2.791 3.896 1.180 +6RL H10 H10 H H 0 -1.811 4.729 0.248 +6RL H11 H11 H H 0 3.629 -1.834 2.157 +6RL H12 H12 H H 0 3.544 -0.276 1.833 +6RL H13 H13 H H 0 3.754 0.418 -0.728 +6RL H14 H14 H H 0 5.067 -0.682 -2.182 +6RL H15 H15 H H 0 4.068 -1.684 -2.472 +6RL H17 H17 H H 0 1.662 0.031 -1.710 +6RL H18 H18 H H 0 1.747 -1.527 -1.410 +6RL H19 H19 H H 0 -0.636 -0.780 -1.370 +6RL H20 H20 H H 0 -1.674 0.281 -1.858 +6RL H21 H21 H H 0 -1.260 -1.641 1.171 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6RL C5 C[6a](C[6a]N[6a]N[6])(C[6a]N[6a]O)(H){1|C<3>,4|C<4>} +6RL C6 C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(N[6]C[6]2){1|N<3>,2|C<4>,2|O<1>,4|H<1>} +6RL C8 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,4|H<1>} +6RL C10 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|N<3>,4|H<1>} +6RL C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN[6a]HH){1|C<3>,1|F<1>,1|H<1>} +6RL C21 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +6RL C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|F<1>} +6RL C24 C(C[6a]C[6a]2)(N) +6RL C26 C[6a](N[6a]C[6a]C)2(O){1|C<3>,1|N<3>,1|O<1>} +6RL C1 C(N[6a]C[6a]2)(H)3 +6RL N2 N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(CH3){1|C<3>,1|C<4>,1|H<1>} +6RL C3 C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O){1|O<1>,2|N<3>} +6RL O4 O(C[6a]C[6a]N[6a]) +6RL N7 N[6](C[6a]C[6a]N[6a])(C[6]C[6]HH)2{1|N<3>,2|C<3>,2|C<4>,4|H<1>} +6RL C9 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>} +6RL C11 C[6](C[6]C[6]HH)(C[6]N[6]HH)(NHH)(H){1|C<3>,1|C<4>,2|H<1>} +6RL N13 N(C[6]C[6]2H)(H)2 +6RL C14 C[6](N[6]C[6a]C[6])(C[6]C[6]HN)(H)2{1|C<3>,1|C<4>,1|N<3>,4|H<1>} +6RL N15 N[6a](C[6a]C[6a]N[6])(C[6a]N[6a]O)(CC[6a]HH){1|C<3>,1|H<1>,3|C<4>} +6RL C16 C(C[6a]C[6a]2)(N[6a]C[6a]2)(H)2 +6RL C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<2>,1|C<3>,1|H<1>} +6RL C19 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|C<4>,1|H<1>} +6RL F20 F(C[6a]C[6a]2) +6RL C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +6RL N25 N(CC[6a]) +6RL O27 O(C[6a]N[6a]2) +6RL H1 H(C[6a]C[6a]2) +6RL H2 H(C[6]C[6]N[6]H) +6RL H3 H(C[6]C[6]N[6]H) +6RL H4 H(C[6]C[6]2H) +6RL H5 H(C[6]C[6]2H) +6RL H6 H(C[6a]C[6a]2) +6RL H7 H(C[6a]C[6a]2) +6RL H8 H(CN[6a]HH) +6RL H9 H(CN[6a]HH) +6RL H10 H(CN[6a]HH) +6RL H11 H(C[6]C[6]2H) +6RL H12 H(C[6]C[6]2H) +6RL H13 H(C[6]C[6]2N) +6RL H14 H(NC[6]H) +6RL H15 H(NC[6]H) +6RL H17 H(C[6]C[6]N[6]H) +6RL H18 H(C[6]C[6]N[6]H) +6RL H19 H(CC[6a]N[6a]H) +6RL H20 H(CC[6a]N[6a]H) +6RL H21 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6RL C1 N2 SINGLE n 1.466 0.0100 1.466 0.0100 -6RL C26 O27 DOUBLE n 1.220 0.0100 1.220 0.0100 -6RL C19 F20 SINGLE n 1.359 0.0106 1.359 0.0106 -6RL C26 N2 SINGLE y 1.375 0.0100 1.375 0.0100 -6RL N2 C3 SINGLE y 1.397 0.0100 1.397 0.0100 -6RL C26 N15 SINGLE y 1.382 0.0100 1.382 0.0100 -6RL C18 C19 SINGLE y 1.374 0.0100 1.374 0.0100 -6RL C17 C18 DOUBLE y 1.393 0.0100 1.393 0.0100 -6RL C21 C19 DOUBLE y 1.367 0.0111 1.367 0.0111 -6RL C3 O4 DOUBLE n 1.227 0.0100 1.227 0.0100 -6RL C5 C3 SINGLE y 1.432 0.0100 1.432 0.0100 -6RL N15 C16 SINGLE n 1.475 0.0100 1.475 0.0100 -6RL C6 N15 SINGLE y 1.390 0.0144 1.390 0.0144 -6RL C17 C16 SINGLE n 1.512 0.0100 1.512 0.0100 -6RL C17 C23 SINGLE y 1.402 0.0148 1.402 0.0148 -6RL C21 C22 SINGLE y 1.374 0.0100 1.374 0.0100 -6RL C5 C6 DOUBLE y 1.345 0.0100 1.345 0.0100 -6RL C6 N7 SINGLE n 1.407 0.0197 1.407 0.0197 -6RL C22 C23 DOUBLE y 1.392 0.0100 1.392 0.0100 -6RL C24 C23 SINGLE n 1.440 0.0102 1.440 0.0102 -6RL C8 N7 SINGLE n 1.474 0.0115 1.474 0.0115 -6RL C8 C9 SINGLE n 1.512 0.0144 1.512 0.0144 -6RL N7 C14 SINGLE n 1.469 0.0100 1.469 0.0100 -6RL C24 N25 TRIPLE n 1.149 0.0200 1.149 0.0200 -6RL C10 C9 SINGLE n 1.526 0.0100 1.526 0.0100 -6RL C11 C14 SINGLE n 1.538 0.0178 1.538 0.0178 -6RL C10 C11 SINGLE n 1.527 0.0100 1.527 0.0100 -6RL C11 N13 SINGLE n 1.470 0.0107 1.470 0.0107 -6RL C5 H1 SINGLE n 1.082 0.0130 0.948 0.0100 -6RL C8 H2 SINGLE n 1.089 0.0100 0.987 0.0100 -6RL C8 H3 SINGLE n 1.089 0.0100 0.987 0.0100 -6RL C10 H4 SINGLE n 1.089 0.0100 0.987 0.0100 -6RL C10 H5 SINGLE n 1.089 0.0100 0.987 0.0100 -6RL C21 H6 SINGLE n 1.082 0.0130 0.942 0.0100 -6RL C22 H7 SINGLE n 1.082 0.0130 0.949 0.0100 -6RL C1 H8 SINGLE n 1.089 0.0100 0.971 0.0200 -6RL C1 H9 SINGLE n 1.089 0.0100 0.971 0.0200 -6RL C1 H10 SINGLE n 1.089 0.0100 0.971 0.0200 -6RL C9 H11 SINGLE n 1.089 0.0100 0.987 0.0100 -6RL C9 H12 SINGLE n 1.089 0.0100 0.987 0.0100 -6RL C11 H13 SINGLE n 1.089 0.0100 0.988 0.0199 -6RL N13 H14 SINGLE n 1.036 0.0160 0.889 0.0200 -6RL N13 H15 SINGLE n 1.036 0.0160 0.889 0.0200 -6RL C14 H17 SINGLE n 1.089 0.0100 0.987 0.0100 -6RL C14 H18 SINGLE n 1.089 0.0100 0.987 0.0100 -6RL C16 H19 SINGLE n 1.089 0.0100 0.977 0.0114 -6RL C16 H20 SINGLE n 1.089 0.0100 0.977 0.0114 -6RL C18 H21 SINGLE n 1.082 0.0130 0.961 0.0200 +6RL C1 N2 SINGLE n 1.465 0.0100 1.465 0.0100 +6RL C26 O27 DOUBLE n 1.218 0.0100 1.218 0.0100 +6RL C19 F20 SINGLE n 1.357 0.0196 1.357 0.0196 +6RL C26 N2 SINGLE y 1.377 0.0100 1.377 0.0100 +6RL N2 C3 SINGLE y 1.399 0.0100 1.399 0.0100 +6RL C26 N15 SINGLE y 1.389 0.0100 1.389 0.0100 +6RL C18 C19 SINGLE y 1.382 0.0100 1.382 0.0100 +6RL C17 C18 DOUBLE y 1.386 0.0100 1.386 0.0100 +6RL C21 C19 DOUBLE y 1.372 0.0100 1.372 0.0100 +6RL C3 O4 DOUBLE n 1.226 0.0100 1.226 0.0100 +6RL C5 C3 SINGLE y 1.432 0.0100 1.432 0.0100 +6RL N15 C16 SINGLE n 1.468 0.0100 1.468 0.0100 +6RL C6 N15 SINGLE y 1.393 0.0100 1.393 0.0100 +6RL C17 C16 SINGLE n 1.515 0.0100 1.515 0.0100 +6RL C17 C23 SINGLE y 1.398 0.0100 1.398 0.0100 +6RL C21 C22 SINGLE y 1.370 0.0100 1.370 0.0100 +6RL C5 C6 DOUBLE y 1.344 0.0100 1.344 0.0100 +6RL C6 N7 SINGLE n 1.393 0.0100 1.393 0.0100 +6RL C22 C23 DOUBLE y 1.396 0.0100 1.396 0.0100 +6RL C24 C23 SINGLE n 1.442 0.0100 1.442 0.0100 +6RL C8 N7 SINGLE n 1.471 0.0100 1.471 0.0100 +6RL C8 C9 SINGLE n 1.518 0.0100 1.518 0.0100 +6RL N7 C14 SINGLE n 1.460 0.0101 1.460 0.0101 +6RL C24 N25 TRIPLE n 1.143 0.0104 1.143 0.0104 +6RL C10 C9 SINGLE n 1.517 0.0136 1.517 0.0136 +6RL C11 C14 SINGLE n 1.538 0.0174 1.538 0.0174 +6RL C10 C11 SINGLE n 1.518 0.0100 1.518 0.0100 +6RL C11 N13 SINGLE n 1.459 0.0113 1.459 0.0113 +6RL C5 H1 SINGLE n 1.085 0.0150 0.944 0.0100 +6RL C8 H2 SINGLE n 1.092 0.0100 0.984 0.0100 +6RL C8 H3 SINGLE n 1.092 0.0100 0.984 0.0100 +6RL C10 H4 SINGLE n 1.092 0.0100 0.984 0.0109 +6RL C10 H5 SINGLE n 1.092 0.0100 0.984 0.0109 +6RL C21 H6 SINGLE n 1.085 0.0150 0.940 0.0104 +6RL C22 H7 SINGLE n 1.085 0.0150 0.944 0.0100 +6RL C1 H8 SINGLE n 1.092 0.0100 0.971 0.0200 +6RL C1 H9 SINGLE n 1.092 0.0100 0.971 0.0200 +6RL C1 H10 SINGLE n 1.092 0.0100 0.971 0.0200 +6RL C9 H11 SINGLE n 1.092 0.0100 0.986 0.0100 +6RL C9 H12 SINGLE n 1.092 0.0100 0.986 0.0100 +6RL C11 H13 SINGLE n 1.092 0.0100 0.994 0.0100 +6RL N13 H14 SINGLE n 1.018 0.0520 0.886 0.0200 +6RL N13 H15 SINGLE n 1.018 0.0520 0.886 0.0200 +6RL C14 H17 SINGLE n 1.092 0.0100 0.983 0.0160 +6RL C14 H18 SINGLE n 1.092 0.0100 0.983 0.0160 +6RL C16 H19 SINGLE n 1.092 0.0100 0.979 0.0125 +6RL C16 H20 SINGLE n 1.092 0.0100 0.979 0.0125 +6RL C18 H21 SINGLE n 1.085 0.0150 0.940 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -132,91 +184,92 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6RL C3 C5 C6 120.582 1.83 -6RL C3 C5 H1 119.647 1.50 -6RL C6 C5 H1 119.771 1.50 -6RL N15 C6 C5 120.343 1.50 -6RL N15 C6 N7 117.301 1.50 -6RL C5 C6 N7 122.356 1.68 -6RL N7 C8 C9 110.790 1.50 -6RL N7 C8 H2 109.466 1.50 -6RL N7 C8 H3 109.466 1.50 -6RL C9 C8 H2 109.573 1.50 -6RL C9 C8 H3 109.573 1.50 -6RL H2 C8 H3 108.202 1.50 -6RL C9 C10 C11 110.796 1.50 -6RL C9 C10 H4 109.588 1.50 -6RL C9 C10 H5 109.588 1.50 -6RL C11 C10 H4 109.341 1.50 -6RL C11 C10 H5 109.341 1.50 -6RL H4 C10 H5 108.076 1.50 -6RL C18 C17 C16 120.565 1.53 -6RL C18 C17 C23 118.708 1.50 -6RL C16 C17 C23 120.727 1.50 -6RL C19 C21 C22 118.372 1.50 -6RL C19 C21 H6 120.744 1.50 -6RL C22 C21 H6 120.884 1.50 -6RL C21 C22 C23 120.088 1.50 -6RL C21 C22 H7 119.832 1.50 -6RL C23 C22 H7 120.080 1.50 -6RL C23 C24 N25 177.968 1.50 -6RL O27 C26 N2 121.735 1.50 -6RL O27 C26 N15 121.255 1.50 -6RL N2 C26 N15 117.011 1.50 -6RL N2 C1 H8 109.576 1.50 -6RL N2 C1 H9 109.576 1.50 -6RL N2 C1 H10 109.576 1.50 -6RL H8 C1 H9 109.436 1.85 -6RL H8 C1 H10 109.436 1.85 -6RL H9 C1 H10 109.436 1.85 -6RL C1 N2 C26 117.128 1.50 -6RL C1 N2 C3 118.561 1.50 -6RL C26 N2 C3 124.311 1.50 -6RL N2 C3 O4 118.533 1.50 -6RL N2 C3 C5 116.546 1.50 -6RL O4 C3 C5 124.921 1.50 -6RL C6 N7 C8 115.618 1.50 -6RL C6 N7 C14 115.618 1.50 -6RL C8 N7 C14 111.358 1.58 -6RL C8 C9 C10 111.236 1.50 -6RL C8 C9 H11 109.299 1.50 -6RL C8 C9 H12 109.299 1.50 -6RL C10 C9 H11 109.460 1.50 -6RL C10 C9 H12 109.460 1.50 -6RL H11 C9 H12 108.022 1.50 -6RL C14 C11 C10 111.124 1.57 -6RL C14 C11 N13 111.865 2.42 -6RL C14 C11 H13 108.170 1.50 -6RL C10 C11 N13 110.671 1.99 -6RL C10 C11 H13 107.655 1.50 -6RL N13 C11 H13 108.113 1.50 -6RL C11 N13 H14 109.984 3.00 -6RL C11 N13 H15 109.984 3.00 -6RL H14 N13 H15 108.673 3.00 -6RL N7 C14 C11 110.258 1.51 -6RL N7 C14 H17 109.571 1.50 -6RL N7 C14 H18 109.571 1.50 -6RL C11 C14 H17 109.558 1.50 -6RL C11 C14 H18 109.558 1.50 -6RL H17 C14 H18 108.194 1.50 -6RL C26 N15 C16 117.724 1.50 -6RL C26 N15 C6 121.208 1.50 -6RL C16 N15 C6 121.068 1.50 -6RL N15 C16 C17 113.143 1.57 -6RL N15 C16 H19 108.883 1.50 -6RL N15 C16 H20 108.883 1.50 -6RL C17 C16 H19 109.065 1.50 -6RL C17 C16 H20 109.065 1.50 -6RL H19 C16 H20 107.859 1.50 -6RL C19 C18 C17 119.515 1.50 -6RL C19 C18 H21 120.920 1.50 -6RL C17 C18 H21 119.565 1.50 -6RL F20 C19 C18 118.298 1.50 -6RL F20 C19 C21 118.362 1.50 -6RL C18 C19 C21 123.340 1.50 -6RL C17 C23 C22 119.984 1.50 -6RL C17 C23 C24 120.119 1.54 -6RL C22 C23 C24 119.891 1.50 +6RL C3 C5 C6 121.746 1.50 +6RL C3 C5 H1 119.133 1.50 +6RL C6 C5 H1 119.121 1.50 +6RL N15 C6 C5 120.085 1.50 +6RL N15 C6 N7 115.089 1.73 +6RL C5 C6 N7 124.825 1.50 +6RL N7 C8 C9 110.379 1.50 +6RL N7 C8 H2 109.483 1.50 +6RL N7 C8 H3 109.483 1.50 +6RL C9 C8 H2 109.551 1.50 +6RL C9 C8 H3 109.551 1.50 +6RL H2 C8 H3 108.210 1.50 +6RL C9 C10 C11 110.633 1.80 +6RL C9 C10 H4 109.683 1.50 +6RL C9 C10 H5 109.683 1.50 +6RL C11 C10 H4 109.460 1.50 +6RL C11 C10 H5 109.460 1.50 +6RL H4 C10 H5 108.064 1.50 +6RL C18 C17 C16 121.689 1.50 +6RL C18 C17 C23 118.294 1.50 +6RL C16 C17 C23 120.016 1.50 +6RL C19 C21 C22 118.359 1.50 +6RL C19 C21 H6 120.759 1.50 +6RL C22 C21 H6 120.882 1.50 +6RL C21 C22 C23 120.197 1.50 +6RL C21 C22 H7 119.738 1.50 +6RL C23 C22 H7 120.064 1.50 +6RL C23 C24 N25 180.000 3.00 +6RL O27 C26 N2 122.041 1.50 +6RL O27 C26 N15 121.426 1.50 +6RL N2 C26 N15 116.533 1.50 +6RL N2 C1 H8 109.593 1.50 +6RL N2 C1 H9 109.593 1.50 +6RL N2 C1 H10 109.593 1.50 +6RL H8 C1 H9 109.413 3.00 +6RL H8 C1 H10 109.413 3.00 +6RL H9 C1 H10 109.413 3.00 +6RL C1 N2 C26 117.185 1.50 +6RL C1 N2 C3 118.430 1.50 +6RL C26 N2 C3 124.385 1.50 +6RL N2 C3 O4 119.351 1.50 +6RL N2 C3 C5 115.386 1.50 +6RL O4 C3 C5 125.263 1.50 +6RL C6 N7 C8 121.364 1.50 +6RL C6 N7 C14 121.597 3.00 +6RL C8 N7 C14 117.039 1.50 +6RL C8 C9 C10 111.415 1.50 +6RL C8 C9 H11 109.325 1.50 +6RL C8 C9 H12 109.325 1.50 +6RL C10 C9 H11 109.322 1.50 +6RL C10 C9 H12 109.322 1.50 +6RL H11 C9 H12 107.996 1.76 +6RL C14 C11 C10 109.477 1.50 +6RL C14 C11 N13 112.180 1.54 +6RL C14 C11 H13 108.174 1.50 +6RL C10 C11 N13 110.542 1.50 +6RL C10 C11 H13 108.171 1.50 +6RL N13 C11 H13 108.172 1.50 +6RL C11 N13 H14 109.379 3.00 +6RL C11 N13 H15 109.379 3.00 +6RL H14 N13 H15 108.175 3.00 +6RL N7 C14 C11 110.732 1.50 +6RL N7 C14 H17 109.485 1.50 +6RL N7 C14 H18 109.485 1.50 +6RL C11 C14 H17 109.449 1.50 +6RL C11 C14 H18 109.449 1.50 +6RL H17 C14 H18 108.063 1.50 +6RL C26 N15 C16 116.480 2.78 +6RL C26 N15 C6 121.864 1.50 +6RL C16 N15 C6 121.655 1.50 +6RL N15 C16 C17 112.845 1.69 +6RL N15 C16 H19 109.012 1.50 +6RL N15 C16 H20 109.012 1.50 +6RL C17 C16 H19 108.945 1.50 +6RL C17 C16 H20 108.945 1.50 +6RL H19 C16 H20 107.956 1.50 +6RL C19 C18 C17 118.866 1.50 +6RL C19 C18 H21 120.552 1.50 +6RL C17 C18 H21 120.582 1.50 +6RL F20 C19 C18 118.313 1.50 +6RL F20 C19 C21 118.431 1.50 +6RL C18 C19 C21 123.256 1.50 +6RL C17 C23 C22 121.027 1.50 +6RL C17 C23 C24 119.464 1.50 +6RL C22 C23 C24 119.509 1.68 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -227,30 +280,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6RL const_45 C3 C5 C6 N15 0.000 10.0 2 -6RL const_23 O4 C3 C5 C6 180.000 10.0 2 -6RL const_28 O4 C3 N2 C1 0.000 10.0 2 -6RL sp2_sp3_10 C6 N7 C14 C11 180.000 10.0 6 -6RL sp3_sp3_37 C14 C11 N13 H14 180.000 10.0 3 -6RL sp3_sp3_4 N13 C11 C14 N7 -60.000 10.0 3 -6RL sp2_sp3_20 C26 N15 C16 C17 -90.000 10.0 6 -6RL sp2_sp2_1 N15 C6 N7 C8 180.000 5.0 2 -6RL const_38 C5 C6 N15 C16 180.000 10.0 2 -6RL const_sp2_sp2_6 C17 C18 C19 F20 180.000 5.0 2 -6RL sp2_sp3_4 C6 N7 C8 C9 180.000 10.0 6 -6RL sp3_sp3_28 N7 C8 C9 C10 180.000 10.0 3 -6RL sp3_sp3_19 C11 C10 C9 C8 60.000 10.0 3 -6RL sp3_sp3_11 C9 C10 C11 N13 60.000 10.0 3 -6RL sp2_sp3_26 C18 C17 C16 N15 -90.000 10.0 6 -6RL const_sp2_sp2_3 C16 C17 C18 C19 180.000 5.0 2 -6RL const_44 C16 C17 C23 C24 0.000 10.0 2 -6RL const_11 F20 C19 C21 C22 180.000 10.0 2 -6RL const_13 C19 C21 C22 C23 0.000 10.0 2 -6RL const_18 C21 C22 C23 C24 180.000 10.0 2 -6RL other_tor_1 N25 C24 C23 C17 90.000 10.0 1 -6RL const_32 O27 C26 N2 C1 0.000 10.0 2 -6RL const_36 O27 C26 N15 C16 0.000 10.0 2 -6RL sp2_sp3_13 C26 N2 C1 H8 150.000 10.0 6 +6RL const_0 C3 C5 C6 N15 0.000 0.0 1 +6RL const_1 O4 C3 C5 C6 180.000 0.0 1 +6RL const_2 O4 C3 N2 C1 0.000 0.0 1 +6RL sp2_sp3_1 C6 N7 C14 C11 180.000 20.0 6 +6RL sp3_sp3_1 C14 C11 N13 H14 180.000 10.0 3 +6RL sp3_sp3_2 N13 C11 C14 N7 -60.000 10.0 3 +6RL sp2_sp3_2 C26 N15 C16 C17 -90.000 20.0 6 +6RL sp2_sp2_1 N15 C6 N7 C8 180.000 5.0 2 +6RL const_3 C5 C6 N15 C16 180.000 0.0 1 +6RL const_4 C17 C18 C19 F20 180.000 0.0 1 +6RL sp2_sp3_3 C6 N7 C8 C9 180.000 20.0 6 +6RL sp3_sp3_3 N7 C8 C9 C10 180.000 10.0 3 +6RL sp3_sp3_4 C11 C10 C9 C8 60.000 10.0 3 +6RL sp3_sp3_5 C9 C10 C11 N13 60.000 10.0 3 +6RL sp2_sp3_4 C18 C17 C16 N15 -90.000 20.0 6 +6RL const_5 C16 C17 C18 C19 180.000 0.0 1 +6RL const_6 C16 C17 C23 C24 0.000 0.0 1 +6RL const_7 F20 C19 C21 C22 180.000 0.0 1 +6RL const_8 C19 C21 C22 C23 0.000 0.0 1 +6RL const_9 C21 C22 C23 C24 180.000 0.0 1 +6RL const_10 O27 C26 N2 C1 0.000 0.0 1 +6RL const_11 O27 C26 N15 C16 0.000 0.0 1 +6RL sp2_sp3_5 C26 N2 C1 H8 150.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -259,54 +312,85 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -6RL chir_1 C11 N13 C14 C10 negative +6RL chir_1 C11 N13 C14 C10 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -6RL plan-1 C1 0.020 -6RL plan-1 C16 0.020 -6RL plan-1 C26 0.020 -6RL plan-1 C3 0.020 -6RL plan-1 C5 0.020 -6RL plan-1 C6 0.020 -6RL plan-1 H1 0.020 -6RL plan-1 N15 0.020 -6RL plan-1 N2 0.020 -6RL plan-1 N7 0.020 -6RL plan-1 O27 0.020 -6RL plan-1 O4 0.020 -6RL plan-2 C16 0.020 -6RL plan-2 C17 0.020 -6RL plan-2 C18 0.020 -6RL plan-2 C19 0.020 -6RL plan-2 C21 0.020 -6RL plan-2 C22 0.020 -6RL plan-2 C23 0.020 -6RL plan-2 C24 0.020 -6RL plan-2 F20 0.020 -6RL plan-2 H21 0.020 -6RL plan-2 H6 0.020 -6RL plan-2 H7 0.020 +6RL plan-1 C1 0.020 +6RL plan-1 C16 0.020 +6RL plan-1 C26 0.020 +6RL plan-1 C3 0.020 +6RL plan-1 C5 0.020 +6RL plan-1 C6 0.020 +6RL plan-1 H1 0.020 +6RL plan-1 N15 0.020 +6RL plan-1 N2 0.020 +6RL plan-1 N7 0.020 +6RL plan-1 O27 0.020 +6RL plan-1 O4 0.020 +6RL plan-2 C16 0.020 +6RL plan-2 C17 0.020 +6RL plan-2 C18 0.020 +6RL plan-2 C19 0.020 +6RL plan-2 C21 0.020 +6RL plan-2 C22 0.020 +6RL plan-2 C23 0.020 +6RL plan-2 C24 0.020 +6RL plan-2 F20 0.020 +6RL plan-2 H21 0.020 +6RL plan-2 H6 0.020 +6RL plan-2 H7 0.020 +6RL plan-3 C14 0.020 +6RL plan-3 C6 0.020 +6RL plan-3 C8 0.020 +6RL plan-3 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6RL ring-1 C5 YES +6RL ring-1 C6 YES +6RL ring-1 C26 YES +6RL ring-1 N2 YES +6RL ring-1 C3 YES +6RL ring-1 N15 YES +6RL ring-2 C8 NO +6RL ring-2 C10 NO +6RL ring-2 N7 NO +6RL ring-2 C9 NO +6RL ring-2 C11 NO +6RL ring-2 C14 NO +6RL ring-3 C17 YES +6RL ring-3 C21 YES +6RL ring-3 C22 YES +6RL ring-3 C18 YES +6RL ring-3 C19 YES +6RL ring-3 C23 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -6RL InChI InChI 1.03 InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1 -6RL InChIKey InChI 1.03 IWYJYHUNXVAVAA-OAHLLOKOSA-N -6RL SMILES_CANONICAL CACTVS 3.385 CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(Cc3cc(F)ccc3C#N)C1=O -6RL SMILES CACTVS 3.385 CN1C(=O)C=C(N2CCC[CH](N)C2)N(Cc3cc(F)ccc3C#N)C1=O -6RL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 CN1C(=O)C=C(N(C1=O)Cc2cc(ccc2C#N)F)N3CCC[C@H](C3)N -6RL SMILES "OpenEye OEToolkits" 2.0.5 CN1C(=O)C=C(N(C1=O)Cc2cc(ccc2C#N)F)N3CCCC(C3)N +6RL InChI InChI 1.03 "InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1" +6RL InChIKey InChI 1.03 IWYJYHUNXVAVAA-OAHLLOKOSA-N +6RL SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(Cc3cc(F)ccc3C#N)C1=O" +6RL SMILES CACTVS 3.385 "CN1C(=O)C=C(N2CCC[CH](N)C2)N(Cc3cc(F)ccc3C#N)C1=O" +6RL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CN1C(=O)C=C(N(C1=O)Cc2cc(ccc2C#N)F)N3CCC[C@H](C3)N" +6RL SMILES "OpenEye OEToolkits" 2.0.5 "CN1C(=O)C=C(N(C1=O)Cc2cc(ccc2C#N)F)N3CCCC(C3)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6RL acedrg 243 "dictionary generator" -6RL acedrg_database 11 "data source" -6RL rdkit 2017.03.2 "Chemoinformatics tool" -6RL refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6RL acedrg 326 "dictionary generator" +6RL acedrg_database 12 "data source" +6RL rdkit 2023.03.3 "Chemoinformatics tool" +6RL servalcat 0.4.120 'optimization tool' diff --git a/6/6RV.cif b/6/6RV.cif index 8bce9d5b5..e58f7a35b 100644 --- a/6/6RV.cif +++ b/6/6RV.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,108 +7,153 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6RV 6RV (1~{R},2~{R})-2-[7-[[5-chloranyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxidanylidene-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile NON-POLYMER 38 30 . -# +6RV 6RV "(1~{R},2~{R})-2-[7-[[5-chloranyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxidanylidene-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile" NON-POLYMER 38 30 . + data_comp_6RV -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6RV C4 C CR56 0 17.166 -13.626 -26.150 -6RV C6 C CR6 0 15.054 -13.180 -27.272 -6RV C11 C CT 0 19.641 -10.753 -27.075 -6RV C8 C CR5 0 17.183 -11.649 -27.436 -6RV C9 C CR5 0 18.470 -11.670 -26.929 -6RV N3 N NRD6 0 16.664 -14.764 -25.597 -6RV C1 C CR16 0 14.563 -14.369 -26.682 -6RV C2 C CR6 0 15.411 -15.130 -25.858 -6RV N5 N NR5 0 16.407 -12.791 -26.997 -6RV O7 O O 0 14.365 -12.479 -28.010 -6RV S10 S S2 0 18.692 -13.008 -25.956 -6RV F12 F F 0 19.730 -10.232 -28.293 -6RV F13 F F 0 19.587 -9.729 -26.233 -6RV F14 F F 0 20.804 -11.356 -26.851 -6RV C15 C CH1 0 16.662 -10.605 -28.330 -6RV C16 C CH2 0 16.815 -9.166 -27.955 -6RV C17 C CH1 0 15.466 -9.799 -27.922 -6RV C18 C CSP 0 14.500 -9.422 -28.932 -6RV N19 N NSP 0 13.779 -9.123 -29.776 -6RV C20 C CH2 0 14.894 -16.393 -25.213 -6RV N21 N NR5 0 13.919 -16.104 -24.159 -6RV C22 C CR5 0 12.594 -16.335 -24.116 -6RV C23 C CR15 0 12.141 -15.856 -22.897 -6RV C24 C CR5 0 13.261 -15.333 -22.244 -6RV N25 N NRD5 0 14.337 -15.483 -23.013 -6RV C26 C CT 0 13.364 -14.692 -20.908 -6RV F27 F F 0 12.238 -14.087 -20.549 -6RV F28 F F 0 13.640 -15.565 -19.947 -6RV F29 F F 0 14.316 -13.766 -20.856 -6RV CL3 CL CL 0 11.724 -17.088 -25.372 -6RV H1 H H 0 13.676 -14.641 -26.851 -6RV H3 H H 0 16.744 -10.805 -29.287 -6RV H4 H H 0 17.222 -8.957 -27.090 -6RV H5 H H 0 16.988 -8.522 -28.672 -6RV H6 H H 0 15.089 -9.980 -27.050 -6RV H7 H H 0 15.644 -16.887 -24.822 -6RV H8 H H 0 14.475 -16.954 -25.897 -6RV H9 H H 0 11.254 -15.882 -22.582 +6RV C4 C1 C CR56 0 16.875 -13.323 -25.966 +6RV C6 C2 C CR6 0 15.208 -13.564 -27.615 +6RV C11 C3 C CT 0 19.188 -10.288 -26.999 +6RV C8 C4 C CR5 0 16.861 -11.547 -27.532 +6RV C9 C5 C CR5 0 18.068 -11.279 -26.856 +6RV N3 N1 N N20 0 16.544 -14.465 -25.353 +6RV C1 C6 C CR16 0 14.852 -14.776 -26.957 +6RV C2 C7 C CR6 0 15.550 -15.181 -25.846 +6RV N5 N2 N NH0 0 16.279 -12.804 -27.130 +6RV O7 O1 O O 0 14.613 -13.187 -28.625 +6RV S10 S1 S S2 0 18.151 -12.317 -25.470 +6RV F12 F1 F F 0 19.483 -10.036 -28.261 +6RV F13 F2 F F 0 18.897 -9.127 -26.441 +6RV F14 F3 F F 0 20.309 -10.702 -26.436 +6RV C15 C8 C CH1 0 16.280 -10.641 -28.573 +6RV C16 C9 C CH2 0 16.190 -9.148 -28.441 +6RV C17 C10 C CH1 0 14.958 -9.973 -28.318 +6RV C18 C11 C CSP 0 13.974 -9.930 -29.372 +6RV N19 N3 N NSP 0 13.199 -9.896 -30.202 +6RV C20 C12 C CH2 0 15.176 -16.452 -25.116 +6RV N21 N4 N NH0 0 14.299 -16.140 -23.999 +6RV C22 C13 C CR5 0 12.959 -16.199 -23.920 +6RV C23 C14 C CR15 0 12.613 -15.772 -22.635 +6RV C24 C15 C CR5 0 13.818 -15.457 -21.993 +6RV N25 N5 N N20 0 14.836 -15.677 -22.826 +6RV C26 C16 C CT 0 14.051 -14.956 -20.619 +6RV F27 F4 F F 0 13.181 -14.020 -20.266 +6RV F28 F5 F F 0 13.950 -15.911 -19.704 +6RV F29 F6 F F 0 15.251 -14.413 -20.449 +6RV CL3 CL1 CL CL 0 11.961 -16.724 -25.206 +6RV H1 H1 H H 0 14.142 -15.294 -27.292 +6RV H3 H3 H H 0 16.381 -10.957 -29.497 +6RV H4 H4 H H 0 16.298 -8.611 -29.252 +6RV H5 H5 H H 0 16.545 -8.740 -27.625 +6RV H6 H6 H H 0 14.593 -10.048 -27.399 +6RV H7 H7 H H 0 15.987 -16.882 -24.775 +6RV H8 H8 H H 0 14.726 -17.071 -25.727 +6RV H9 H9 H H 0 11.743 -15.710 -22.277 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6RV C4 C[5,6a](N[5,6a]C[6a]C[5])(N[6a]C[6a])(S[5]C[5]){1|C<3>,1|O<1>,3|C<4>} +6RV C6 C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(O){1|C<3>,1|N<2>,1|S<2>,2|C<4>} +6RV C11 C(C[5]C[5]S[5])(F)3 +6RV C8 C[5](N[5,6a]C[5,6a]C[6a])(C[3]C[3]2H)(C[5]S[5]C){1|C<2>,1|C<3>,1|N<2>,1|O<1>,3|H<1>} +6RV C9 C[5](C[5]N[5,6a]C[3])(S[5]C[5,6a])(CF3){1|C<3>,1|H<1>,1|N<2>,2|C<4>} +6RV N3 N[6a](C[5,6a]N[5,6a]S[5])(C[6a]C[6a]C){1|H<1>,3|C<3>} +6RV C1 C[6a](C[6a]N[5,6a]O)(C[6a]N[6a]C)(H){2|C<3>} +6RV C2 C[6a](N[6a]C[5,6a])(C[6a]C[6a]H)(CN[5a]HH){1|N<3>,1|O<1>,1|S<2>} +6RV N5 N[5,6a](C[5,6a]N[6a]S[5])(C[5]C[3]C[5])(C[6a]C[6a]O){1|C<3>,2|H<1>,3|C<4>} +6RV O7 O(C[6a]N[5,6a]C[6a]) +6RV S10 S[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]C){1|C<4>,2|C<3>} +6RV F12 F(CC[5]FF) +6RV F13 F(CC[5]FF) +6RV F14 F(CC[5]FF) +6RV C15 C[3](C[5]N[5,6a]C[5])(C[3]C[3]CH)(C[3]C[3]HH)(H){1|C<4>,1|S<2>,2|C<3>} +6RV C16 C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(H)2{1|C<3>,1|N<3>} +6RV C17 C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CN)(H){1|C<3>,1|N<3>} +6RV C18 C(C[3]C[3]2H)(N) +6RV N19 N(CC[3]) +6RV C20 C(C[6a]C[6a]N[6a])(N[5a]C[5a]N[5a])(H)2 +6RV N21 N[5a](C[5a]C[5a]Cl)(N[5a]C[5a])(CC[6a]HH){1|C<4>,1|H<1>} +6RV C22 C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(Cl){1|C<4>} +6RV C23 C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(H){1|C<4>} +6RV C24 C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|Cl<1>,1|C<4>} +6RV N25 N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|Cl<1>,1|H<1>} +6RV C26 C(C[5a]C[5a]N[5a])(F)3 +6RV F27 F(CC[5a]FF) +6RV F28 F(CC[5a]FF) +6RV F29 F(CC[5a]FF) +6RV CL3 Cl(C[5a]C[5a]N[5a]) +6RV H1 H(C[6a]C[6a]2) +6RV H3 H(C[3]C[3]2C[5]) +6RV H4 H(C[3]C[3]2H) +6RV H5 H(C[3]C[3]2H) +6RV H6 H(C[3]C[3]2C) +6RV H7 H(CC[6a]N[5a]H) +6RV H8 H(CC[6a]N[5a]H) +6RV H9 H(C[5a]C[5a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6RV C11 F12 SINGLE n 1.327 0.0171 1.327 0.0171 -6RV C15 C16 SINGLE n 1.491 0.0126 1.491 0.0126 -6RV C16 C17 SINGLE n 1.495 0.0116 1.495 0.0116 -6RV C8 C15 SINGLE n 1.465 0.0100 1.465 0.0100 -6RV C15 C17 SINGLE n 1.488 0.0200 1.488 0.0200 -6RV C11 F14 SINGLE n 1.327 0.0171 1.327 0.0171 -6RV C6 O7 DOUBLE n 1.229 0.0100 1.229 0.0100 -6RV C11 C9 SINGLE n 1.491 0.0100 1.491 0.0100 -6RV C11 F13 SINGLE n 1.327 0.0171 1.327 0.0171 -6RV C18 N19 TRIPLE n 1.149 0.0200 1.149 0.0200 -6RV C17 C18 SINGLE n 1.448 0.0100 1.448 0.0100 -6RV C8 C9 DOUBLE y 1.362 0.0156 1.362 0.0156 -6RV C8 N5 SINGLE y 1.392 0.0185 1.392 0.0185 -6RV C9 S10 SINGLE y 1.695 0.0200 1.695 0.0200 -6RV C6 N5 SINGLE y 1.427 0.0100 1.427 0.0100 -6RV C6 C1 SINGLE y 1.416 0.0200 1.416 0.0200 -6RV C4 N5 SINGLE y 1.379 0.0182 1.379 0.0182 -6RV C1 C2 DOUBLE y 1.407 0.0141 1.407 0.0141 -6RV C4 S10 SINGLE y 1.695 0.0200 1.695 0.0200 -6RV C4 N3 DOUBLE y 1.338 0.0200 1.338 0.0200 -6RV C22 CL3 SINGLE n 1.703 0.0100 1.703 0.0100 -6RV N3 C2 SINGLE y 1.324 0.0146 1.324 0.0146 -6RV C2 C20 SINGLE n 1.509 0.0100 1.509 0.0100 -6RV C20 N21 SINGLE n 1.463 0.0100 1.463 0.0100 -6RV N21 C22 SINGLE y 1.343 0.0100 1.343 0.0100 -6RV C22 C23 DOUBLE y 1.396 0.0200 1.396 0.0200 -6RV N21 N25 SINGLE y 1.365 0.0100 1.365 0.0100 -6RV C23 C24 SINGLE y 1.402 0.0118 1.402 0.0118 -6RV C24 N25 DOUBLE y 1.330 0.0100 1.330 0.0100 -6RV C24 C26 SINGLE n 1.484 0.0100 1.484 0.0100 -6RV C26 F27 SINGLE n 1.328 0.0174 1.328 0.0174 -6RV C26 F29 SINGLE n 1.328 0.0174 1.328 0.0174 -6RV C26 F28 SINGLE n 1.328 0.0174 1.328 0.0174 -6RV C1 H1 SINGLE n 1.082 0.0130 0.943 0.0168 -6RV C15 H3 SINGLE n 1.089 0.0100 0.981 0.0200 -6RV C16 H4 SINGLE n 1.089 0.0100 0.979 0.0179 -6RV C16 H5 SINGLE n 1.089 0.0100 0.979 0.0179 -6RV C17 H6 SINGLE n 1.089 0.0100 0.967 0.0161 -6RV C20 H7 SINGLE n 1.089 0.0100 0.980 0.0108 -6RV C20 H8 SINGLE n 1.089 0.0100 0.980 0.0108 -6RV C23 H9 SINGLE n 1.082 0.0130 0.942 0.0153 +6RV C11 F12 SINGLE n 1.321 0.0125 1.321 0.0125 +6RV C15 C16 SINGLE n 1.492 0.0178 1.492 0.0178 +6RV C16 C17 SINGLE n 1.490 0.0174 1.490 0.0174 +6RV C8 C15 SINGLE n 1.488 0.0100 1.488 0.0100 +6RV C15 C17 SINGLE n 1.501 0.0100 1.501 0.0100 +6RV C11 F14 SINGLE n 1.321 0.0125 1.321 0.0125 +6RV C6 O7 DOUBLE n 1.233 0.0188 1.233 0.0188 +6RV C11 C9 SINGLE n 1.496 0.0107 1.496 0.0107 +6RV C11 F13 SINGLE n 1.321 0.0125 1.321 0.0125 +6RV C18 N19 TRIPLE n 1.136 0.0200 1.136 0.0200 +6RV C17 C18 SINGLE n 1.442 0.0100 1.442 0.0100 +6RV C8 C9 DOUBLE n 1.373 0.0200 1.373 0.0200 +6RV C8 N5 SINGLE n 1.427 0.0100 1.427 0.0100 +6RV C9 S10 SINGLE n 1.751 0.0180 1.751 0.0180 +6RV C6 N5 SINGLE y 1.381 0.0150 1.381 0.0150 +6RV C6 C1 SINGLE y 1.428 0.0160 1.428 0.0160 +6RV C4 N5 SINGLE y 1.379 0.0200 1.379 0.0200 +6RV C1 C2 DOUBLE y 1.385 0.0200 1.385 0.0200 +6RV C4 S10 SINGLE n 1.724 0.0200 1.724 0.0200 +6RV C4 N3 DOUBLE y 1.334 0.0200 1.334 0.0200 +6RV C22 CL3 SINGLE n 1.709 0.0100 1.709 0.0100 +6RV N3 C2 SINGLE y 1.326 0.0150 1.326 0.0150 +6RV C2 C20 SINGLE n 1.513 0.0100 1.513 0.0100 +6RV C20 N21 SINGLE n 1.454 0.0100 1.454 0.0100 +6RV N21 C22 SINGLE y 1.342 0.0100 1.342 0.0100 +6RV C22 C23 DOUBLE y 1.410 0.0200 1.410 0.0200 +6RV N21 N25 SINGLE y 1.367 0.0104 1.367 0.0104 +6RV C23 C24 SINGLE y 1.403 0.0100 1.403 0.0100 +6RV C24 N25 DOUBLE y 1.332 0.0100 1.332 0.0100 +6RV C24 C26 SINGLE n 1.480 0.0104 1.480 0.0104 +6RV C26 F27 SINGLE n 1.327 0.0200 1.327 0.0200 +6RV C26 F29 SINGLE n 1.327 0.0200 1.327 0.0200 +6RV C26 F28 SINGLE n 1.327 0.0200 1.327 0.0200 +6RV C1 H1 SINGLE n 1.085 0.0150 0.941 0.0109 +6RV C15 H3 SINGLE n 1.092 0.0100 0.982 0.0200 +6RV C16 H4 SINGLE n 1.092 0.0100 0.979 0.0194 +6RV C16 H5 SINGLE n 1.092 0.0100 0.979 0.0194 +6RV C17 H6 SINGLE n 1.092 0.0100 0.991 0.0200 +6RV C20 H7 SINGLE n 1.092 0.0100 0.979 0.0107 +6RV C20 H8 SINGLE n 1.092 0.0100 0.979 0.0107 +6RV C23 H9 SINGLE n 1.085 0.0150 0.943 0.0157 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -117,79 +161,80 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6RV N5 C4 S10 108.122 3.00 -6RV N5 C4 N3 120.753 1.50 -6RV S10 C4 N3 131.125 3.00 -6RV O7 C6 N5 116.943 2.08 -6RV O7 C6 C1 123.763 1.50 -6RV N5 C6 C1 119.294 1.60 -6RV F12 C11 F14 106.405 1.50 -6RV F12 C11 C9 112.303 1.50 -6RV F12 C11 F13 106.405 1.50 -6RV F14 C11 C9 112.303 1.50 -6RV F14 C11 F13 106.405 1.50 -6RV C9 C11 F13 112.303 1.50 -6RV C15 C8 C9 129.102 3.00 -6RV C15 C8 N5 123.223 3.00 -6RV C9 C8 N5 107.675 1.50 -6RV C11 C9 C8 131.923 3.00 -6RV C11 C9 S10 119.955 3.00 -6RV C8 C9 S10 108.122 3.00 -6RV C4 N3 C2 117.821 1.50 -6RV C6 C1 C2 119.890 1.50 -6RV C6 C1 H1 119.357 1.50 -6RV C2 C1 H1 120.752 1.50 -6RV C1 C2 N3 122.127 1.50 -6RV C1 C2 C20 120.099 1.50 -6RV N3 C2 C20 117.774 1.50 -6RV C8 N5 C6 131.926 1.58 -6RV C8 N5 C4 107.959 1.65 -6RV C6 N5 C4 120.115 1.50 -6RV C9 S10 C4 108.122 3.00 -6RV C16 C15 C8 119.528 1.50 -6RV C16 C15 C17 60.077 2.22 -6RV C16 C15 H3 115.981 1.50 -6RV C8 C15 C17 119.528 1.50 -6RV C8 C15 H3 115.379 1.50 -6RV C17 C15 H3 116.814 1.94 -6RV C15 C16 C17 60.077 2.22 -6RV C15 C16 H4 117.297 1.50 -6RV C15 C16 H5 117.297 1.50 -6RV C17 C16 H4 116.187 2.16 -6RV C17 C16 H5 116.187 2.16 -6RV H4 C16 H5 114.868 1.50 -6RV C16 C17 C15 60.077 2.22 -6RV C16 C17 C18 118.441 1.96 -6RV C16 C17 H6 116.559 1.82 -6RV C15 C17 C18 118.441 1.96 -6RV C15 C17 H6 116.814 1.94 -6RV C18 C17 H6 114.348 1.50 -6RV N19 C18 C17 176.886 1.93 -6RV C2 C20 N21 112.656 1.66 -6RV C2 C20 H7 108.881 1.50 -6RV C2 C20 H8 108.881 1.50 -6RV N21 C20 H7 108.662 1.50 -6RV N21 C20 H8 108.662 1.50 -6RV H7 C20 H8 108.335 1.50 -6RV C20 N21 C22 129.822 1.50 -6RV C20 N21 N25 120.246 1.50 -6RV C22 N21 N25 109.932 1.50 -6RV CL3 C22 N21 123.035 1.50 -6RV CL3 C22 C23 129.646 1.50 -6RV N21 C22 C23 107.319 1.50 -6RV C22 C23 C24 107.233 1.50 -6RV C22 C23 H9 125.709 1.57 -6RV C24 C23 H9 127.059 1.50 -6RV C23 C24 N25 110.039 1.50 -6RV C23 C24 C26 129.423 1.50 -6RV N25 C24 C26 120.539 1.50 -6RV N21 N25 C24 105.477 1.50 -6RV C24 C26 F27 112.538 1.50 -6RV C24 C26 F29 112.538 1.50 -6RV C24 C26 F28 112.538 1.50 -6RV F27 C26 F29 106.380 1.50 -6RV F27 C26 F28 106.380 1.50 -6RV F29 C26 F28 106.380 1.50 +6RV N5 C4 S10 109.768 1.50 +6RV N5 C4 N3 121.217 3.00 +6RV S10 C4 N3 129.015 2.54 +6RV O7 C6 N5 117.389 1.50 +6RV O7 C6 C1 123.657 2.14 +6RV N5 C6 C1 118.954 1.50 +6RV F12 C11 F14 106.559 1.50 +6RV F12 C11 C9 112.231 1.50 +6RV F12 C11 F13 106.559 1.50 +6RV F14 C11 C9 112.231 1.50 +6RV F14 C11 F13 106.559 1.50 +6RV C9 C11 F13 112.231 1.50 +6RV C15 C8 C9 126.521 3.00 +6RV C15 C8 N5 125.519 2.97 +6RV C9 C8 N5 107.960 3.00 +6RV C11 C9 C8 130.446 3.00 +6RV C11 C9 S10 119.528 3.00 +6RV C8 C9 S10 110.026 3.00 +6RV C4 N3 C2 117.272 1.50 +6RV C6 C1 C2 120.020 2.48 +6RV C6 C1 H1 119.450 1.50 +6RV C2 C1 H1 120.530 1.50 +6RV C1 C2 N3 122.221 1.94 +6RV C1 C2 C20 119.924 2.06 +6RV N3 C2 C20 117.855 1.65 +6RV C8 N5 C6 131.308 3.00 +6RV C8 N5 C4 108.376 3.00 +6RV C6 N5 C4 120.317 3.00 +6RV C9 S10 C4 103.870 3.00 +6RV C16 C15 C8 119.849 3.00 +6RV C16 C15 C17 60.033 3.00 +6RV C16 C15 H3 113.981 1.50 +6RV C8 C15 C17 119.849 3.00 +6RV C8 C15 H3 114.586 1.50 +6RV C17 C15 H3 112.607 3.00 +6RV C15 C16 C17 60.033 3.00 +6RV C15 C16 H4 117.757 1.50 +6RV C15 C16 H5 117.757 1.50 +6RV C17 C16 H4 117.617 2.17 +6RV C17 C16 H5 117.617 2.17 +6RV H4 C16 H5 114.850 2.58 +6RV C16 C17 C15 60.033 3.00 +6RV C16 C17 C18 118.563 3.00 +6RV C16 C17 H6 116.004 1.50 +6RV C15 C17 C18 118.563 3.00 +6RV C15 C17 H6 115.800 1.50 +6RV C18 C17 H6 114.737 1.87 +6RV N19 C18 C17 180.000 3.00 +6RV C2 C20 N21 112.539 3.00 +6RV C2 C20 H7 108.980 1.50 +6RV C2 C20 H8 108.980 1.50 +6RV N21 C20 H7 108.659 1.50 +6RV N21 C20 H8 108.659 1.50 +6RV H7 C20 H8 108.228 1.66 +6RV C20 N21 C22 129.379 2.01 +6RV C20 N21 N25 120.559 1.50 +6RV C22 N21 N25 110.063 1.50 +6RV CL3 C22 N21 122.875 1.50 +6RV CL3 C22 C23 130.012 1.59 +6RV N21 C22 C23 107.112 1.50 +6RV C22 C23 C24 108.057 3.00 +6RV C22 C23 H9 125.357 2.00 +6RV C24 C23 H9 126.585 1.50 +6RV C23 C24 N25 109.575 2.42 +6RV C23 C24 C26 129.636 1.50 +6RV N25 C24 C26 120.789 1.50 +6RV N21 N25 C24 105.193 1.50 +6RV C24 C26 F27 112.826 2.29 +6RV C24 C26 F29 112.826 2.29 +6RV C24 C26 F28 112.826 2.29 +6RV F27 C26 F29 106.136 3.00 +6RV F27 C26 F28 106.136 3.00 +6RV F29 C26 F28 106.136 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -200,29 +245,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6RV const_43 N5 C4 S10 C9 0.000 10.0 2 -6RV sp2_sp3_14 C1 C2 C20 N21 -90.000 10.0 6 -6RV const_sp2_sp2_3 N3 C4 N5 C8 180.000 5.0 2 -6RV sp3_sp3_1 C8 C15 C16 C17 60.000 10.0 3 -6RV sp3_sp3_23 C8 C15 C17 C18 180.000 10.0 3 -6RV sp3_sp3_13 H4 C16 C17 C15 180.000 10.0 3 -6RV sp2_sp3_23 N25 N21 C20 C2 90.000 10.0 6 -6RV const_12 H1 C1 C6 O7 0.000 10.0 2 -6RV const_10 C2 C1 C6 O7 180.000 10.0 2 -6RV const_24 N21 C22 C23 H9 180.000 10.0 2 -6RV sp2_sp3_27 C23 C24 C26 F28 30.000 10.0 6 -6RV const_27 C22 C23 C24 N25 0.000 10.0 2 -6RV const_30 H9 C23 C24 C26 0.000 10.0 2 -6RV const_34 C9 C8 N5 C6 180.000 10.0 2 -6RV sp2_sp3_28 N25 C24 C26 F27 -30.000 10.0 6 -6RV sp2_sp3_10 S10 C9 C11 F12 -30.000 10.0 6 -6RV sp2_sp3_3 C9 C8 C15 H3 30.000 10.0 6 -6RV const_42 C11 C9 S10 C4 180.000 10.0 2 -6RV const_38 N5 C8 C9 C11 180.000 10.0 2 -6RV sp2_sp3_2 C9 C8 C15 C17 -90.000 10.0 6 -6RV const_20 C23 C22 N21 C20 180.000 10.0 2 -6RV const_16 H1 C1 C2 C20 0.000 10.0 2 -6RV sp2_sp3_17 N3 C2 C20 N21 90.000 10.0 6 +6RV sp2_sp2_1 N5 C4 S10 C9 0.000 5.0 1 +6RV const_0 S10 C4 N3 C2 180.000 0.0 1 +6RV const_1 S10 C4 N5 C8 0.000 0.0 1 +6RV sp3_sp3_1 C8 C15 C16 C17 60.000 10.0 3 +6RV sp3_sp3_2 C16 C15 C17 H6 60.000 10.0 3 +6RV sp3_sp3_3 C15 C16 C17 C18 60.000 10.0 3 +6RV sp2_sp3_1 C22 N21 C20 H8 30.000 20.0 6 +6RV const_2 C2 C1 C6 O7 180.000 0.0 1 +6RV const_3 O7 C6 N5 C8 0.000 0.0 1 +6RV const_4 CL3 C22 N21 C20 0.000 0.0 1 +6RV sp2_sp3_2 C23 C24 C26 F27 150.000 20.0 6 +6RV const_5 CL3 C22 C23 C24 180.000 0.0 1 +6RV const_6 C22 C23 C24 C26 180.000 0.0 1 +6RV const_7 C26 C24 N25 N21 180.000 0.0 1 +6RV sp2_sp3_3 C23 C24 C26 F29 -90.000 20.0 6 +6RV sp2_sp3_4 C8 C9 C11 F14 -90.000 20.0 6 +6RV sp2_sp3_5 C9 C8 C15 C16 150.000 20.0 6 +6RV sp2_sp2_2 C15 C8 C9 C11 0.000 5.0 1 +6RV sp2_sp2_3 C15 C8 N5 C6 0.000 5.0 1 +6RV sp2_sp2_4 C11 C9 S10 C4 180.000 5.0 1 +6RV const_8 C20 C2 N3 C4 180.000 0.0 1 +6RV const_9 C6 C1 C2 C20 180.000 0.0 1 +6RV sp2_sp3_6 C1 C2 C20 H8 30.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -231,56 +277,89 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -6RV chir_1 C11 F12 F14 F13 both -6RV chir_2 C15 C8 C17 C16 negative -6RV chir_3 C17 C18 C15 C16 negative -6RV chir_4 C26 F27 F29 F28 both +6RV chir_1 C15 C8 C17 C16 negative +6RV chir_2 C17 C18 C15 C16 negative +6RV chir_3 C11 F12 F14 F13 both +6RV chir_4 C26 F27 F29 F28 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -6RV plan-1 C1 0.020 -6RV plan-1 C11 0.020 -6RV plan-1 C15 0.020 -6RV plan-1 C2 0.020 -6RV plan-1 C20 0.020 -6RV plan-1 C4 0.020 -6RV plan-1 C6 0.020 -6RV plan-1 C8 0.020 -6RV plan-1 C9 0.020 -6RV plan-1 H1 0.020 -6RV plan-1 N3 0.020 -6RV plan-1 N5 0.020 -6RV plan-1 O7 0.020 -6RV plan-1 S10 0.020 -6RV plan-2 C20 0.020 -6RV plan-2 C22 0.020 -6RV plan-2 C23 0.020 -6RV plan-2 C24 0.020 -6RV plan-2 C26 0.020 -6RV plan-2 CL3 0.020 -6RV plan-2 H9 0.020 -6RV plan-2 N21 0.020 -6RV plan-2 N25 0.020 +6RV plan-1 C1 0.020 +6RV plan-1 C2 0.020 +6RV plan-1 C20 0.020 +6RV plan-1 C4 0.020 +6RV plan-1 C6 0.020 +6RV plan-1 C8 0.020 +6RV plan-1 H1 0.020 +6RV plan-1 N3 0.020 +6RV plan-1 N5 0.020 +6RV plan-1 O7 0.020 +6RV plan-1 S10 0.020 +6RV plan-2 C20 0.020 +6RV plan-2 C22 0.020 +6RV plan-2 C23 0.020 +6RV plan-2 C24 0.020 +6RV plan-2 C26 0.020 +6RV plan-2 CL3 0.020 +6RV plan-2 H9 0.020 +6RV plan-2 N21 0.020 +6RV plan-2 N25 0.020 +6RV plan-3 C15 0.020 +6RV plan-3 C8 0.020 +6RV plan-3 C9 0.020 +6RV plan-3 N5 0.020 +6RV plan-4 C11 0.020 +6RV plan-4 C8 0.020 +6RV plan-4 C9 0.020 +6RV plan-4 S10 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6RV ring-1 C4 NO +6RV ring-1 C8 NO +6RV ring-1 C9 NO +6RV ring-1 N5 NO +6RV ring-1 S10 NO +6RV ring-2 C4 YES +6RV ring-2 C6 YES +6RV ring-2 N3 YES +6RV ring-2 C1 YES +6RV ring-2 C2 YES +6RV ring-2 N5 YES +6RV ring-3 C15 NO +6RV ring-3 C16 NO +6RV ring-3 C17 NO +6RV ring-4 N21 YES +6RV ring-4 C22 YES +6RV ring-4 C23 YES +6RV ring-4 C24 YES +6RV ring-4 N25 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -6RV InChI InChI 1.03 InChI=1S/C16H8ClF6N5OS/c17-10-3-9(15(18,19)20)26-27(10)5-7-2-11(29)28-12(8-1-6(8)4-24)13(16(21,22)23)30-14(28)25-7/h2-3,6,8H,1,5H2/t6-,8+/m0/s1 -6RV InChIKey InChI 1.03 FTIBNGABJNFFAI-POYBYMJQSA-N -6RV SMILES_CANONICAL CACTVS 3.385 FC(F)(F)c1cc(Cl)n(CC2=CC(=O)N3C(=N2)SC(=C3[C@@H]4C[C@H]4C#N)C(F)(F)F)n1 -6RV SMILES CACTVS 3.385 FC(F)(F)c1cc(Cl)n(CC2=CC(=O)N3C(=N2)SC(=C3[CH]4C[CH]4C#N)C(F)(F)F)n1 -6RV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 c1c(nn(c1Cl)CC2=CC(=O)N3C(=C(SC3=N2)C(F)(F)F)[C@@H]4C[C@H]4C#N)C(F)(F)F -6RV SMILES "OpenEye OEToolkits" 2.0.5 c1c(nn(c1Cl)CC2=CC(=O)N3C(=C(SC3=N2)C(F)(F)F)C4CC4C#N)C(F)(F)F +6RV InChI InChI 1.03 "InChI=1S/C16H8ClF6N5OS/c17-10-3-9(15(18,19)20)26-27(10)5-7-2-11(29)28-12(8-1-6(8)4-24)13(16(21,22)23)30-14(28)25-7/h2-3,6,8H,1,5H2/t6-,8+/m0/s1" +6RV InChIKey InChI 1.03 FTIBNGABJNFFAI-POYBYMJQSA-N +6RV SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1cc(Cl)n(CC2=CC(=O)N3C(=N2)SC(=C3[C@@H]4C[C@H]4C#N)C(F)(F)F)n1" +6RV SMILES CACTVS 3.385 "FC(F)(F)c1cc(Cl)n(CC2=CC(=O)N3C(=N2)SC(=C3[CH]4C[CH]4C#N)C(F)(F)F)n1" +6RV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1c(nn(c1Cl)CC2=CC(=O)N3C(=C(SC3=N2)C(F)(F)F)[C@@H]4C[C@H]4C#N)C(F)(F)F" +6RV SMILES "OpenEye OEToolkits" 2.0.5 "c1c(nn(c1Cl)CC2=CC(=O)N3C(=C(SC3=N2)C(F)(F)F)C4CC4C#N)C(F)(F)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6RV acedrg 243 "dictionary generator" -6RV acedrg_database 11 "data source" -6RV rdkit 2017.03.2 "Chemoinformatics tool" -6RV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6RV acedrg 326 "dictionary generator" +6RV acedrg_database 12 "data source" +6RV rdkit 2023.03.3 "Chemoinformatics tool" +6RV servalcat 0.4.120 'optimization tool' diff --git a/6/6TS.cif b/6/6TS.cif index d639cf22d..24651a34b 100644 --- a/6/6TS.cif +++ b/6/6TS.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,184 +7,267 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6TS 6TS "[(1~{R},4~{Z})-cyclooct-4-en-1-yl] ~{N}-[4-[4-[[5-chloranyl-4-[[2-(propanoylamino)phenyl]amino]pyrimidin-2-yl]amino]pyridin-2-yl]but-3-ynyl]carbamate" NON-POLYMER 76 42 . -# +6TS 6TS "[(1~{R},4~{Z})-cyclooct-4-en-1-yl] ~{N}-[4-[4-[[5-chloranyl-4-[[2-(propanoylamino)phenyl]amino]pyrimidin-2-yl]amino]pyridin-2-yl]but-3-ynyl]carbamate" NON-POLYMER 76 42 . + data_comp_6TS -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6TS C2 C CR6 0 10.400 6.431 42.757 -6TS C3 C CR16 0 11.091 5.790 41.746 -6TS N4 N NRD6 0 12.188 6.324 41.188 -6TS C5 C CR6 0 12.599 7.525 41.657 -6TS C7 C CR6 0 13.942 9.410 40.705 -6TS C8 C CR16 0 13.027 10.082 39.890 -6TS C11 C CR6 0 15.286 11.399 40.719 -6TS C12 C CSP 0 16.452 12.136 41.124 -6TS C13 C CSP 0 17.464 12.678 41.463 -6TS C14 C CH2 0 18.651 13.482 41.778 -6TS C15 C CH2 0 19.890 12.612 41.836 -6TS C22 C CH2 0 25.130 14.904 41.159 -6TS C23 C CH2 0 25.470 16.158 41.963 -6TS C24 C CH2 0 26.510 17.062 41.346 -6TS C25 C C1 0 25.948 18.192 40.536 -6TS C26 C C1 0 25.212 18.101 39.456 -6TS C27 C CH2 0 24.716 16.843 38.810 -6TS C28 C CH2 0 23.537 16.224 39.589 -6TS C31 C CR6 0 10.880 7.670 43.194 -6TS N32 N NH1 0 10.259 8.380 44.192 -6TS C35 C CR16 0 10.267 12.074 44.609 -6TS C36 C CR16 0 9.012 12.413 44.113 -6TS C37 C CR16 0 8.160 11.429 43.641 -6TS C38 C CR6 0 8.556 10.063 43.657 -6TS C40 C C 0 6.465 8.754 43.666 -6TS O41 O O 0 6.209 8.744 44.863 -6TS C42 C CH2 0 5.434 8.425 42.609 -6TS C43 C CH3 0 5.488 6.997 42.155 -6TS N39 N NH1 0 7.689 9.053 43.176 -6TS C34 C CR16 0 10.673 10.751 44.634 -6TS C33 C CR6 0 9.829 9.724 44.162 -6TS N30 N NRD6 0 11.977 8.212 42.644 -6TS N6 N NH1 0 13.705 8.073 41.101 -6TS C9 C CR16 0 13.292 11.381 39.530 -6TS N10 N NRD6 0 14.396 12.042 39.928 -6TS N16 N NH1 0 21.113 13.396 41.956 -6TS C17 C C 0 21.639 14.079 40.918 -6TS O18 O O 0 21.169 14.101 39.800 -6TS O19 O O2 0 22.743 14.748 41.315 -6TS C20 C CH1 0 23.835 14.934 40.354 -6TS C29 C CR16 0 15.089 10.077 41.129 -6TS CL1 CL CL 0 8.983 5.711 43.457 -6TS H44 H H 0 10.790 4.953 41.431 -6TS H46 H H 0 12.245 9.653 39.592 -6TS H49 H H 0 18.525 13.931 42.645 -6TS H48 H H 0 18.766 14.174 41.088 -6TS H50 H H 0 19.939 12.062 41.025 -6TS H51 H H 0 19.822 12.007 42.606 -6TS H53 H H 0 25.868 14.711 40.543 -6TS H54 H H 0 25.078 14.149 41.785 -6TS H56 H H 0 24.648 16.671 42.108 -6TS H55 H H 0 25.793 15.875 42.844 -6TS H58 H H 0 27.104 16.529 40.773 -6TS H57 H H 0 27.058 17.441 42.068 -6TS H59 H H 0 26.147 19.066 40.836 -6TS H60 H H 0 24.967 18.915 39.041 -6TS H61 H H 0 25.454 16.197 38.750 -6TS H62 H H 0 24.423 17.051 37.895 -6TS H64 H H 0 22.816 16.042 38.952 -6TS H63 H H 0 23.199 16.889 40.225 -6TS H66 H H 0 10.114 7.938 44.941 -6TS H68 H H 0 10.845 12.747 44.930 -6TS H69 H H 0 8.738 13.315 44.097 -6TS H70 H H 0 7.309 11.663 43.305 -6TS H72 H H 0 5.575 9.013 41.835 -6TS H75 H H 0 4.540 8.612 42.969 -6TS H74 H H 0 4.718 6.805 41.590 -6TS H73 H H 0 5.476 6.407 42.930 -6TS H1 H H 0 6.306 6.848 41.648 -6TS H71 H H 0 7.973 8.574 42.501 -6TS H67 H H 0 11.526 10.527 44.972 -6TS H45 H H 0 14.369 7.518 40.975 -6TS H47 H H 0 12.672 11.832 38.977 -6TS H52 H H 0 21.515 13.419 42.732 -6TS H21 H H 0 23.843 14.177 39.714 -6TS H65 H H 0 15.718 9.641 41.680 +6TS C2 C1 C CR6 0 3.893 3.538 -1.943 +6TS C3 C2 C CR16 0 2.781 3.425 -2.767 +6TS N4 N1 N N20 0 1.947 2.390 -2.691 +6TS C5 C3 C CR6 0 2.224 1.445 -1.771 +6TS C7 C4 C CR6 0 1.542 -0.893 -0.993 +6TS C8 C5 C CR16 0 2.774 -1.500 -0.732 +6TS C11 C6 C CR6 0 0.533 -2.719 0.201 +6TS C12 C7 C CSP 0 -0.632 -3.390 0.728 +6TS C13 C8 C CSP 0 -1.583 -3.932 1.204 +6TS C14 C9 C CH2 0 -2.746 -4.578 1.815 +6TS C15 C10 C CH2 0 -3.751 -3.551 2.342 +6TS C22 C11 C CH2 0 -8.130 -0.804 0.470 +6TS C23 C12 C CH2 0 -9.367 0.071 0.234 +6TS C24 C13 C CH2 0 -10.018 -0.044 -1.161 +6TS C25 C14 C C1 0 -9.410 0.777 -2.283 +6TS C26 C15 C C1 0 -8.182 0.812 -2.797 +6TS C27 C16 C CH2 0 -6.918 0.065 -2.410 +6TS C28 C17 C CH2 0 -6.333 0.499 -1.056 +6TS C31 C18 C CR6 0 4.125 2.528 -1.012 +6TS N32 N2 N NH1 0 5.194 2.513 -0.130 +6TS C35 C19 C CR16 0 4.683 0.554 2.999 +6TS C36 C20 C CR16 0 5.970 0.230 3.351 +6TS C37 C21 C CR16 0 7.028 0.650 2.577 +6TS C38 C22 C CR6 0 6.827 1.419 1.387 +6TS C40 C23 C C 0 9.262 1.941 0.798 +6TS O41 O1 O O 0 9.784 1.745 1.900 +6TS C42 C24 C CH2 0 10.095 2.369 -0.392 +6TS C43 C25 C CH3 0 10.448 1.236 -1.327 +6TS N39 N3 N NH1 0 7.914 1.845 0.570 +6TS C34 C26 C CR16 0 4.444 1.299 1.868 +6TS C33 C27 C CR6 0 5.495 1.710 1.014 +6TS N30 N4 N N20 0 3.281 1.493 -0.949 +6TS N6 N5 N NH1 0 1.402 0.361 -1.647 +6TS C9 C28 C CR16 0 2.817 -2.692 -0.066 +6TS N10 N6 N N20 0 1.727 -3.307 0.410 +6TS N16 N7 N NH1 0 -4.493 -2.868 1.287 +6TS C17 C29 C C 0 -5.233 -1.753 1.495 +6TS O18 O2 O O 0 -5.355 -1.195 2.574 +6TS O19 O3 O O 0 -5.834 -1.376 0.302 +6TS C20 C30 C CH1 0 -6.735 -0.211 0.251 +6TS C29 C31 C CR16 0 0.407 -1.509 -0.476 +6TS CL1 CL1 CL CL 0 4.959 4.898 -2.069 +6TS H44 H44 H H 0 2.610 4.101 -3.402 +6TS H46 H46 H H 0 3.566 -1.119 -1.059 +6TS H49 H49 H H 0 -2.450 -5.147 2.555 +6TS H48 H48 H H 0 -3.187 -5.148 1.152 +6TS H50 H50 H H 0 -3.270 -2.885 2.877 +6TS H51 H51 H H 0 -4.387 -4.007 2.935 +6TS H53 H53 H H 0 -8.170 -1.120 1.398 +6TS H54 H54 H H 0 -8.206 -1.603 -0.096 +6TS H56 H56 H H 0 -9.126 1.012 0.388 +6TS H55 H55 H H 0 -10.042 -0.165 0.907 +6TS H58 H58 H H 0 -10.022 -0.988 -1.434 +6TS H57 H57 H H 0 -10.963 0.205 -1.078 +6TS H59 H59 H H 0 -10.020 1.377 -2.695 +6TS H60 H60 H H 0 -8.078 1.406 -3.532 +6TS H61 H61 H H 0 -7.106 -0.898 -2.410 +6TS H62 H62 H H 0 -6.237 0.225 -3.098 +6TS H64 H64 H H 0 -6.526 1.455 -0.952 +6TS H63 H63 H H 0 -5.362 0.417 -1.162 +6TS H66 H66 H H 0 5.760 3.164 -0.295 +6TS H68 H68 H H 0 3.960 0.271 3.535 +6TS H69 H69 H H 0 6.132 -0.276 4.130 +6TS H70 H70 H H 0 7.902 0.408 2.828 +6TS H72 H72 H H 0 9.610 3.061 -0.892 +6TS H75 H75 H H 0 10.927 2.772 -0.063 +6TS H74 H74 H H 0 10.976 1.580 -2.070 +6TS H73 H73 H H 0 9.632 0.830 -1.670 +6TS H1 H1 H H 0 10.966 0.565 -0.846 +6TS H71 H71 H H 0 7.672 2.030 -0.252 +6TS H67 H67 H H 0 3.555 1.512 1.637 +6TS H45 H45 H H 0 0.636 0.467 -2.067 +6TS H47 H47 H H 0 3.657 -3.098 0.073 +6TS H52 H52 H H 0 -4.467 -3.196 0.476 +6TS H21 H21 H H 0 -6.533 0.399 1.007 +6TS H65 H65 H H 0 -0.443 -1.117 -0.607 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6TS C2 C[6a](C[6a]N[6a]H)(C[6a]N[6a]N)(Cl){1|C<3>} +6TS C3 C[6a](C[6a]C[6a]Cl)(N[6a]C[6a])(H){1|N<2>,2|N<3>} +6TS N4 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){1|Cl<1>,1|C<3>} +6TS C5 C[6a](N[6a]C[6a])2(NC[6a]H){1|C<3>,1|H<1>,1|N<3>} +6TS C7 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<2>,1|H<1>,1|N<2>} +6TS C8 C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +6TS C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC){1|C<3>,1|H<1>,1|N<3>} +6TS C12 C(C[6a]C[6a]N[6a])(CC) +6TS C13 C(CC[6a])(CCHH) +6TS C14 C(CHHN)(CC)(H)2 +6TS C15 C(CCHH)(NCH)(H)2 +6TS C22 C(CCHH)(CCHO)(H)2 +6TS C23 C(CCHH)2(H)2 +6TS C24 C(CCHH)(CCH)(H)2 +6TS C25 C(CCHH)(CCH)(H) +6TS C26 C(CCHH)(CCH)(H) +6TS C27 C(CCHH)(CCH)(H)2 +6TS C28 C(CCHH)(CCHO)(H)2 +6TS C31 C[6a](C[6a]C[6a]Cl)(N[6a]C[6a])(NC[6a]H){1|H<1>,1|N<2>,1|N<3>} +6TS N32 N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(H) +6TS C35 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +6TS C36 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +6TS C37 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +6TS C38 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NCH){1|C<3>,2|H<1>} +6TS C40 C(NC[6a]H)(CCHH)(O) +6TS O41 O(CCN) +6TS C42 C(CH3)(CNO)(H)2 +6TS C43 C(CCHH)(H)3 +6TS N39 N(C[6a]C[6a]2)(CCO)(H) +6TS C34 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +6TS C33 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC[6a]H){1|C<3>,2|H<1>} +6TS N30 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|Cl<1>,1|C<3>} +6TS N6 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +6TS C9 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<2>,1|C<3>,1|N<3>} +6TS N10 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +6TS N16 N(CCHH)(COO)(H) +6TS C17 C(NCH)(OC)(O) +6TS O18 O(CNO) +6TS O19 O(CCCH)(CNO) +6TS C20 C(CCHH)2(OC)(H) +6TS C29 C[6a](C[6a]C[6a]N)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +6TS CL1 Cl(C[6a]C[6a]2) +6TS H44 H(C[6a]C[6a]N[6a]) +6TS H46 H(C[6a]C[6a]2) +6TS H49 H(CCCH) +6TS H48 H(CCCH) +6TS H50 H(CCHN) +6TS H51 H(CCHN) +6TS H53 H(CCCH) +6TS H54 H(CCCH) +6TS H56 H(CCCH) +6TS H55 H(CCCH) +6TS H58 H(CCCH) +6TS H57 H(CCCH) +6TS H59 H(CCC) +6TS H60 H(CCC) +6TS H61 H(CCCH) +6TS H62 H(CCCH) +6TS H64 H(CCCH) +6TS H63 H(CCCH) +6TS H66 H(NC[6a]2) +6TS H68 H(C[6a]C[6a]2) +6TS H69 H(C[6a]C[6a]2) +6TS H70 H(C[6a]C[6a]2) +6TS H72 H(CCCH) +6TS H75 H(CCCH) +6TS H74 H(CCHH) +6TS H73 H(CCHH) +6TS H1 H(CCHH) +6TS H71 H(NC[6a]C) +6TS H67 H(C[6a]C[6a]2) +6TS H45 H(NC[6a]2) +6TS H47 H(C[6a]C[6a]N[6a]) +6TS H52 H(NCC) +6TS H21 H(CCCO) +6TS H65 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6TS C17 O18 DOUBLE n 1.210 0.0102 1.210 0.0102 -6TS C13 C14 SINGLE n 1.468 0.0104 1.468 0.0104 -6TS C14 C15 SINGLE n 1.511 0.0184 1.511 0.0184 -6TS C12 C13 TRIPLE n 1.192 0.0100 1.192 0.0100 -6TS C27 C28 SINGLE n 1.533 0.0200 1.533 0.0200 -6TS C26 C27 SINGLE n 1.497 0.0127 1.497 0.0127 -6TS N16 C17 SINGLE n 1.340 0.0141 1.340 0.0141 -6TS C17 O19 SINGLE n 1.347 0.0100 1.347 0.0100 -6TS C15 N16 SINGLE n 1.455 0.0104 1.455 0.0104 -6TS C9 N10 SINGLE y 1.341 0.0102 1.341 0.0102 -6TS C11 N10 DOUBLE y 1.343 0.0145 1.343 0.0145 -6TS C11 C12 SINGLE n 1.437 0.0100 1.437 0.0100 -6TS C28 C20 SINGLE n 1.519 0.0167 1.519 0.0167 -6TS O19 C20 SINGLE n 1.462 0.0114 1.462 0.0114 -6TS C22 C20 SINGLE n 1.522 0.0100 1.522 0.0100 -6TS C8 C9 DOUBLE y 1.369 0.0100 1.369 0.0100 -6TS C11 C29 SINGLE y 1.396 0.0100 1.396 0.0100 -6TS C25 C26 DOUBLE n 1.308 0.0200 1.308 0.0200 -6TS C22 C23 SINGLE n 1.519 0.0164 1.519 0.0164 -6TS C7 C8 SINGLE y 1.394 0.0100 1.394 0.0100 -6TS C7 C29 DOUBLE y 1.391 0.0105 1.391 0.0105 -6TS C7 N6 SINGLE n 1.413 0.0102 1.413 0.0102 -6TS C24 C25 SINGLE n 1.497 0.0127 1.497 0.0127 -6TS C5 N6 SINGLE n 1.352 0.0129 1.352 0.0129 -6TS C23 C24 SINGLE n 1.497 0.0200 1.497 0.0200 -6TS C38 N39 SINGLE n 1.415 0.0100 1.415 0.0100 -6TS C40 N39 SINGLE n 1.350 0.0120 1.350 0.0120 -6TS C42 C43 SINGLE n 1.498 0.0200 1.498 0.0200 -6TS C40 C42 SINGLE n 1.511 0.0100 1.511 0.0100 -6TS C37 C38 DOUBLE y 1.415 0.0147 1.415 0.0147 -6TS C36 C37 SINGLE y 1.380 0.0114 1.380 0.0114 -6TS C5 N30 DOUBLE y 1.347 0.0125 1.347 0.0125 -6TS N4 C5 SINGLE y 1.348 0.0100 1.348 0.0100 -6TS C38 C33 SINGLE y 1.400 0.0157 1.400 0.0157 -6TS C35 C36 DOUBLE y 1.385 0.0149 1.385 0.0149 -6TS C31 N30 SINGLE y 1.338 0.0104 1.338 0.0104 -6TS C40 O41 DOUBLE n 1.223 0.0143 1.223 0.0143 -6TS C3 N4 DOUBLE y 1.335 0.0118 1.335 0.0118 -6TS N32 C33 SINGLE n 1.411 0.0124 1.411 0.0124 -6TS C34 C33 DOUBLE y 1.405 0.0124 1.405 0.0124 -6TS C35 C34 SINGLE y 1.380 0.0114 1.380 0.0114 -6TS C31 N32 SINGLE n 1.372 0.0156 1.372 0.0156 -6TS C2 C31 DOUBLE y 1.394 0.0107 1.394 0.0107 -6TS C2 C3 SINGLE y 1.378 0.0116 1.378 0.0116 -6TS C2 CL1 SINGLE n 1.737 0.0106 1.737 0.0106 -6TS C3 H44 SINGLE n 1.082 0.0130 0.944 0.0190 -6TS C8 H46 SINGLE n 1.082 0.0130 0.940 0.0166 -6TS C14 H49 SINGLE n 1.089 0.0100 0.983 0.0183 -6TS C14 H48 SINGLE n 1.089 0.0100 0.983 0.0183 -6TS C15 H50 SINGLE n 1.089 0.0100 0.981 0.0150 -6TS C15 H51 SINGLE n 1.089 0.0100 0.981 0.0150 -6TS C22 H53 SINGLE n 1.089 0.0100 0.981 0.0160 -6TS C22 H54 SINGLE n 1.089 0.0100 0.981 0.0160 -6TS C23 H56 SINGLE n 1.089 0.0100 0.980 0.0160 -6TS C23 H55 SINGLE n 1.089 0.0100 0.980 0.0160 -6TS C24 H58 SINGLE n 1.089 0.0100 0.983 0.0180 -6TS C24 H57 SINGLE n 1.089 0.0100 0.983 0.0180 -6TS C25 H59 SINGLE n 1.082 0.0130 0.945 0.0200 -6TS C26 H60 SINGLE n 1.082 0.0130 0.945 0.0200 -6TS C27 H61 SINGLE n 1.089 0.0100 0.983 0.0180 -6TS C27 H62 SINGLE n 1.089 0.0100 0.983 0.0180 -6TS C28 H64 SINGLE n 1.089 0.0100 0.980 0.0160 -6TS C28 H63 SINGLE n 1.089 0.0100 0.980 0.0160 -6TS N32 H66 SINGLE n 1.016 0.0100 0.880 0.0200 -6TS C35 H68 SINGLE n 1.082 0.0130 0.943 0.0172 -6TS C36 H69 SINGLE n 1.082 0.0130 0.943 0.0172 -6TS C37 H70 SINGLE n 1.082 0.0130 0.944 0.0200 -6TS C42 H72 SINGLE n 1.089 0.0100 0.981 0.0185 -6TS C42 H75 SINGLE n 1.089 0.0100 0.981 0.0185 -6TS C43 H74 SINGLE n 1.089 0.0100 0.973 0.0141 -6TS C43 H73 SINGLE n 1.089 0.0100 0.973 0.0141 -6TS C43 H1 SINGLE n 1.089 0.0100 0.973 0.0141 -6TS N39 H71 SINGLE n 1.016 0.0100 0.874 0.0200 -6TS C34 H67 SINGLE n 1.082 0.0130 0.944 0.0200 -6TS N6 H45 SINGLE n 1.016 0.0100 0.874 0.0200 -6TS C9 H47 SINGLE n 1.082 0.0130 0.944 0.0200 -6TS N16 H52 SINGLE n 1.016 0.0100 0.872 0.0200 -6TS C20 H21 SINGLE n 1.089 0.0100 0.990 0.0148 -6TS C29 H65 SINGLE n 1.082 0.0130 0.942 0.0168 +6TS C17 O18 DOUBLE n 1.217 0.0100 1.217 0.0100 +6TS C13 C14 SINGLE n 1.465 0.0100 1.465 0.0100 +6TS C14 C15 SINGLE n 1.527 0.0173 1.527 0.0173 +6TS C12 C13 TRIPLE n 1.193 0.0100 1.193 0.0100 +6TS C27 C28 SINGLE n 1.531 0.0110 1.531 0.0110 +6TS C26 C27 SINGLE n 1.501 0.0200 1.501 0.0200 +6TS N16 C17 SINGLE n 1.346 0.0125 1.346 0.0125 +6TS C17 O19 SINGLE n 1.360 0.0192 1.360 0.0192 +6TS C15 N16 SINGLE n 1.454 0.0118 1.454 0.0118 +6TS C9 N10 SINGLE y 1.339 0.0100 1.339 0.0100 +6TS C11 N10 DOUBLE y 1.349 0.0100 1.349 0.0100 +6TS C11 C12 SINGLE n 1.445 0.0100 1.445 0.0100 +6TS C28 C20 SINGLE n 1.523 0.0147 1.523 0.0147 +6TS O19 C20 SINGLE n 1.463 0.0131 1.463 0.0131 +6TS C22 C20 SINGLE n 1.518 0.0122 1.518 0.0122 +6TS C8 C9 DOUBLE y 1.366 0.0100 1.366 0.0100 +6TS C11 C29 SINGLE y 1.393 0.0114 1.393 0.0114 +6TS C25 C26 DOUBLE n 1.323 0.0129 1.323 0.0129 +6TS C22 C23 SINGLE n 1.524 0.0117 1.524 0.0117 +6TS C7 C8 SINGLE y 1.394 0.0100 1.394 0.0100 +6TS C7 C29 DOUBLE y 1.390 0.0100 1.390 0.0100 +6TS C7 N6 SINGLE n 1.414 0.0100 1.414 0.0100 +6TS C24 C25 SINGLE n 1.501 0.0200 1.501 0.0200 +6TS C5 N6 SINGLE n 1.356 0.0124 1.356 0.0124 +6TS C23 C24 SINGLE n 1.532 0.0148 1.532 0.0148 +6TS C38 N39 SINGLE n 1.415 0.0100 1.415 0.0100 +6TS C40 N39 SINGLE n 1.352 0.0131 1.352 0.0131 +6TS C42 C43 SINGLE n 1.508 0.0200 1.508 0.0200 +6TS C40 C42 SINGLE n 1.510 0.0100 1.510 0.0100 +6TS C37 C38 DOUBLE y 1.417 0.0155 1.417 0.0155 +6TS C36 C37 SINGLE y 1.380 0.0132 1.380 0.0132 +6TS C5 N30 DOUBLE y 1.340 0.0110 1.340 0.0110 +6TS N4 C5 SINGLE y 1.347 0.0100 1.347 0.0100 +6TS C38 C33 SINGLE y 1.400 0.0117 1.400 0.0117 +6TS C35 C36 DOUBLE y 1.383 0.0151 1.383 0.0151 +6TS C31 N30 SINGLE y 1.339 0.0107 1.339 0.0107 +6TS C40 O41 DOUBLE n 1.234 0.0150 1.234 0.0150 +6TS C3 N4 DOUBLE y 1.330 0.0100 1.330 0.0100 +6TS N32 C33 SINGLE n 1.413 0.0136 1.413 0.0136 +6TS C34 C33 DOUBLE y 1.409 0.0110 1.409 0.0110 +6TS C35 C34 SINGLE y 1.380 0.0132 1.380 0.0132 +6TS C31 N32 SINGLE n 1.374 0.0137 1.374 0.0137 +6TS C2 C31 DOUBLE y 1.393 0.0117 1.393 0.0117 +6TS C2 C3 SINGLE y 1.388 0.0100 1.388 0.0100 +6TS C2 CL1 SINGLE n 1.732 0.0115 1.732 0.0115 +6TS C3 H44 SINGLE n 1.085 0.0150 0.943 0.0170 +6TS C8 H46 SINGLE n 1.085 0.0150 0.939 0.0137 +6TS C14 H49 SINGLE n 1.092 0.0100 0.979 0.0200 +6TS C14 H48 SINGLE n 1.092 0.0100 0.979 0.0200 +6TS C15 H50 SINGLE n 1.092 0.0100 0.981 0.0180 +6TS C15 H51 SINGLE n 1.092 0.0100 0.981 0.0180 +6TS C22 H53 SINGLE n 1.092 0.0100 0.981 0.0141 +6TS C22 H54 SINGLE n 1.092 0.0100 0.981 0.0141 +6TS C23 H56 SINGLE n 1.092 0.0100 0.982 0.0161 +6TS C23 H55 SINGLE n 1.092 0.0100 0.982 0.0161 +6TS C24 H58 SINGLE n 1.092 0.0100 0.981 0.0200 +6TS C24 H57 SINGLE n 1.092 0.0100 0.981 0.0200 +6TS C25 H59 SINGLE n 1.085 0.0150 0.950 0.0200 +6TS C26 H60 SINGLE n 1.085 0.0150 0.950 0.0200 +6TS C27 H61 SINGLE n 1.092 0.0100 0.981 0.0200 +6TS C27 H62 SINGLE n 1.092 0.0100 0.981 0.0200 +6TS C28 H64 SINGLE n 1.092 0.0100 0.980 0.0168 +6TS C28 H63 SINGLE n 1.092 0.0100 0.980 0.0168 +6TS N32 H66 SINGLE n 1.013 0.0120 0.879 0.0200 +6TS C35 H68 SINGLE n 1.085 0.0150 0.943 0.0182 +6TS C36 H69 SINGLE n 1.085 0.0150 0.943 0.0182 +6TS C37 H70 SINGLE n 1.085 0.0150 0.945 0.0200 +6TS C42 H72 SINGLE n 1.092 0.0100 0.981 0.0200 +6TS C42 H75 SINGLE n 1.092 0.0100 0.981 0.0200 +6TS C43 H74 SINGLE n 1.092 0.0100 0.974 0.0137 +6TS C43 H73 SINGLE n 1.092 0.0100 0.974 0.0137 +6TS C43 H1 SINGLE n 1.092 0.0100 0.974 0.0137 +6TS N39 H71 SINGLE n 1.013 0.0120 0.879 0.0200 +6TS C34 H67 SINGLE n 1.085 0.0150 0.945 0.0200 +6TS N6 H45 SINGLE n 1.013 0.0120 0.876 0.0200 +6TS C9 H47 SINGLE n 1.085 0.0150 0.943 0.0200 +6TS N16 H52 SINGLE n 1.013 0.0120 0.871 0.0200 +6TS C20 H21 SINGLE n 1.092 0.0100 0.992 0.0131 +6TS C29 H65 SINGLE n 1.085 0.0150 0.945 0.0181 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -193,141 +275,142 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6TS C31 C2 C3 118.306 1.50 -6TS C31 C2 CL1 121.200 1.54 -6TS C3 C2 CL1 120.494 1.50 -6TS N4 C3 C2 121.870 1.50 -6TS N4 C3 H44 118.373 1.50 -6TS C2 C3 H44 119.757 1.50 -6TS C5 N4 C3 116.904 1.50 -6TS N6 C5 N30 118.267 2.95 -6TS N6 C5 N4 117.328 2.94 -6TS N30 C5 N4 124.404 1.50 -6TS C8 C7 C29 119.897 2.01 -6TS C8 C7 N6 120.052 2.70 -6TS C29 C7 N6 120.052 2.70 -6TS C9 C8 C7 118.781 1.50 -6TS C9 C8 H46 120.625 1.50 -6TS C7 C8 H46 120.593 1.50 -6TS N10 C11 C12 116.981 1.50 -6TS N10 C11 C29 121.903 1.50 -6TS C12 C11 C29 121.116 1.50 -6TS C13 C12 C11 180.000 3.00 -6TS C14 C13 C12 176.729 1.94 -6TS C13 C14 C15 110.326 2.62 -6TS C13 C14 H49 108.676 3.00 -6TS C13 C14 H48 108.676 3.00 -6TS C15 C14 H49 109.147 1.50 -6TS C15 C14 H48 109.147 1.50 -6TS H49 C14 H48 107.947 1.50 -6TS C14 C15 N16 112.154 1.50 -6TS C14 C15 H50 109.223 1.50 -6TS C14 C15 H51 109.223 1.50 -6TS N16 C15 H50 109.015 1.50 -6TS N16 C15 H51 109.015 1.50 -6TS H50 C15 H51 107.877 1.50 -6TS C20 C22 C23 115.720 1.50 -6TS C20 C22 H53 108.515 1.50 -6TS C20 C22 H54 108.515 1.50 -6TS C23 C22 H53 108.572 1.50 -6TS C23 C22 H54 108.572 1.50 -6TS H53 C22 H54 107.428 1.50 -6TS C22 C23 C24 113.314 2.25 -6TS C22 C23 H56 108.597 1.50 -6TS C22 C23 H55 108.597 1.50 -6TS C24 C23 H56 108.805 1.50 -6TS C24 C23 H55 108.805 1.50 -6TS H56 C23 H55 107.646 1.50 -6TS C25 C24 C23 113.226 1.94 -6TS C25 C24 H58 108.886 1.50 -6TS C25 C24 H57 108.886 1.50 -6TS C23 C24 H58 108.819 1.50 -6TS C23 C24 H57 108.819 1.50 -6TS H58 C24 H57 107.922 1.50 -6TS C26 C25 C24 125.684 3.00 -6TS C26 C25 H59 117.310 2.16 -6TS C24 C25 H59 117.007 1.61 -6TS C27 C26 C25 125.684 3.00 -6TS C27 C26 H60 117.007 1.61 -6TS C25 C26 H60 117.310 2.16 -6TS C28 C27 C26 110.916 3.00 -6TS C28 C27 H61 109.184 1.50 -6TS C28 C27 H62 109.184 1.50 -6TS C26 C27 H61 108.886 1.50 -6TS C26 C27 H62 108.886 1.50 -6TS H61 C27 H62 107.922 1.50 -6TS C27 C28 C20 111.094 2.85 -6TS C27 C28 H64 108.461 1.50 -6TS C27 C28 H63 108.461 1.50 -6TS C20 C28 H64 108.515 1.50 -6TS C20 C28 H63 108.515 1.50 -6TS H64 C28 H63 107.428 1.50 -6TS N30 C31 N32 117.308 2.42 -6TS N30 C31 C2 120.928 1.50 -6TS N32 C31 C2 121.765 2.90 -6TS C33 N32 C31 127.974 3.00 -6TS C33 N32 H66 116.392 2.39 -6TS C31 N32 H66 115.635 2.28 -6TS C36 C35 C34 120.357 1.50 -6TS C36 C35 H68 119.963 1.50 -6TS C34 C35 H68 119.680 1.50 -6TS C37 C36 C35 120.357 1.50 -6TS C37 C36 H69 119.680 1.50 -6TS C35 C36 H69 119.963 1.50 -6TS C38 C37 C36 120.465 1.50 -6TS C38 C37 H70 119.545 1.50 -6TS C36 C37 H70 119.990 1.50 -6TS N39 C38 C37 120.862 2.12 -6TS N39 C38 C33 120.178 2.06 -6TS C37 C38 C33 118.963 2.53 -6TS N39 C40 C42 114.244 1.50 -6TS N39 C40 O41 123.017 1.50 -6TS C42 C40 O41 122.739 1.50 -6TS C43 C42 C40 113.313 1.50 -6TS C43 C42 H72 109.044 1.50 -6TS C43 C42 H75 109.044 1.50 -6TS C40 C42 H72 108.803 1.50 -6TS C40 C42 H75 108.803 1.50 -6TS H72 C42 H75 107.827 1.50 -6TS C42 C43 H74 109.502 1.50 -6TS C42 C43 H73 109.502 1.50 -6TS C42 C43 H1 109.502 1.50 -6TS H74 C43 H73 109.380 1.50 -6TS H74 C43 H1 109.380 1.50 -6TS H73 C43 H1 109.380 1.50 -6TS C38 N39 C40 125.990 1.50 -6TS C38 N39 H71 117.102 1.61 -6TS C40 N39 H71 116.908 1.57 -6TS C33 C34 C35 120.895 1.50 -6TS C33 C34 H67 119.201 1.50 -6TS C35 C34 H67 119.903 1.50 -6TS C38 C33 N32 120.615 2.35 -6TS C38 C33 C34 118.963 2.53 -6TS N32 C33 C34 120.422 1.50 -6TS C5 N30 C31 117.588 1.50 -6TS C7 N6 C5 129.384 1.99 -6TS C7 N6 H45 115.734 1.50 -6TS C5 N6 H45 114.882 1.54 -6TS N10 C9 C8 122.465 1.50 -6TS N10 C9 H47 118.756 1.50 -6TS C8 C9 H47 118.779 1.50 -6TS C9 N10 C11 117.716 1.50 -6TS C17 N16 C15 121.872 1.50 -6TS C17 N16 H52 119.301 1.50 -6TS C15 N16 H52 118.828 1.50 -6TS O18 C17 N16 124.619 1.50 -6TS O18 C17 O19 125.285 1.50 -6TS N16 C17 O19 110.098 1.50 -6TS C17 O19 C20 116.876 1.50 -6TS C28 C20 O19 107.570 1.96 -6TS C28 C20 C22 112.619 2.35 -6TS C28 C20 H21 109.193 1.50 -6TS O19 C20 C22 107.570 1.96 -6TS O19 C20 H21 109.221 1.50 -6TS C22 C20 H21 109.193 1.50 -6TS C11 C29 C7 119.239 1.50 -6TS C11 C29 H65 120.673 1.50 -6TS C7 C29 H65 120.088 1.50 +6TS C31 C2 C3 118.332 1.50 +6TS C31 C2 CL1 120.883 1.61 +6TS C3 C2 CL1 120.784 1.50 +6TS N4 C3 C2 122.043 1.50 +6TS N4 C3 H44 118.831 1.50 +6TS C2 C3 H44 119.125 1.74 +6TS C5 N4 C3 117.019 1.50 +6TS N6 C5 N30 118.073 3.00 +6TS N6 C5 N4 117.351 3.00 +6TS N30 C5 N4 124.576 2.05 +6TS C8 C7 C29 119.913 3.00 +6TS C8 C7 N6 120.044 3.00 +6TS C29 C7 N6 120.044 3.00 +6TS C9 C8 C7 118.976 1.50 +6TS C9 C8 H46 120.577 1.50 +6TS C7 C8 H46 120.456 1.50 +6TS N10 C11 C12 117.314 1.50 +6TS N10 C11 C29 122.186 1.50 +6TS C12 C11 C29 120.499 1.50 +6TS C13 C12 C11 180.000 3.00 +6TS C14 C13 C12 180.000 3.00 +6TS C13 C14 C15 111.766 1.50 +6TS C13 C14 H49 109.104 3.00 +6TS C13 C14 H48 109.104 3.00 +6TS C15 C14 H49 109.061 1.50 +6TS C15 C14 H48 109.061 1.50 +6TS H49 C14 H48 107.997 1.50 +6TS C14 C15 N16 112.055 2.10 +6TS C14 C15 H50 108.933 1.50 +6TS C14 C15 H51 108.933 1.50 +6TS N16 C15 H50 109.114 1.50 +6TS N16 C15 H51 109.114 1.50 +6TS H50 C15 H51 107.932 1.94 +6TS C20 C22 C23 114.002 3.00 +6TS C20 C22 H53 108.718 1.50 +6TS C20 C22 H54 108.718 1.50 +6TS C23 C22 H53 108.648 1.50 +6TS C23 C22 H54 108.648 1.50 +6TS H53 C22 H54 107.489 1.50 +6TS C22 C23 C24 114.584 1.50 +6TS C22 C23 H56 108.671 1.50 +6TS C22 C23 H55 108.671 1.50 +6TS C24 C23 H56 108.616 1.50 +6TS C24 C23 H55 108.616 1.50 +6TS H56 C23 H55 107.566 1.82 +6TS C25 C24 C23 114.050 3.00 +6TS C25 C24 H58 108.809 1.50 +6TS C25 C24 H57 108.809 1.50 +6TS C23 C24 H58 108.792 1.50 +6TS C23 C24 H57 108.792 1.50 +6TS H58 C24 H57 107.682 2.95 +6TS C26 C25 C24 125.838 3.00 +6TS C26 C25 H59 117.175 3.00 +6TS C24 C25 H59 116.987 3.00 +6TS C27 C26 C25 125.838 3.00 +6TS C27 C26 H60 116.987 3.00 +6TS C25 C26 H60 117.175 3.00 +6TS C28 C27 C26 111.383 3.00 +6TS C28 C27 H61 108.632 3.00 +6TS C28 C27 H62 108.632 3.00 +6TS C26 C27 H61 108.809 1.50 +6TS C26 C27 H62 108.809 1.50 +6TS H61 C27 H62 107.682 2.95 +6TS C27 C28 C20 113.717 3.00 +6TS C27 C28 H64 107.945 3.00 +6TS C27 C28 H63 107.945 3.00 +6TS C20 C28 H64 108.718 1.50 +6TS C20 C28 H63 108.718 1.50 +6TS H64 C28 H63 107.489 1.50 +6TS N30 C31 N32 117.480 3.00 +6TS N30 C31 C2 120.306 1.72 +6TS N32 C31 C2 122.213 3.00 +6TS C33 N32 C31 127.737 3.00 +6TS C33 N32 H66 117.273 2.94 +6TS C31 N32 H66 114.990 3.00 +6TS C36 C35 C34 120.347 1.50 +6TS C36 C35 H68 119.978 1.50 +6TS C34 C35 H68 119.675 1.50 +6TS C37 C36 C35 120.347 1.50 +6TS C37 C36 H69 119.675 1.50 +6TS C35 C36 H69 119.978 1.50 +6TS C38 C37 C36 120.520 1.50 +6TS C38 C37 H70 119.484 1.50 +6TS C36 C37 H70 119.995 1.50 +6TS N39 C38 C37 120.695 3.00 +6TS N39 C38 C33 120.271 3.00 +6TS C37 C38 C33 119.034 3.00 +6TS N39 C40 C42 114.372 1.50 +6TS N39 C40 O41 122.928 1.50 +6TS C42 C40 O41 122.700 1.50 +6TS C43 C42 C40 113.284 1.50 +6TS C43 C42 H72 108.930 2.36 +6TS C43 C42 H75 108.930 2.36 +6TS C40 C42 H72 108.824 1.50 +6TS C40 C42 H75 108.824 1.50 +6TS H72 C42 H75 107.921 2.42 +6TS C42 C43 H74 109.562 2.26 +6TS C42 C43 H73 109.562 2.26 +6TS C42 C43 H1 109.562 2.26 +6TS H74 C43 H73 109.381 1.50 +6TS H74 C43 H1 109.381 1.50 +6TS H73 C43 H1 109.381 1.50 +6TS C38 N39 C40 126.513 2.40 +6TS C38 N39 H71 116.825 3.00 +6TS C40 N39 H71 116.662 2.57 +6TS C33 C34 C35 120.718 1.50 +6TS C33 C34 H67 119.283 1.50 +6TS C35 C34 H67 119.998 1.50 +6TS C38 C33 N32 119.805 3.00 +6TS C38 C33 C34 119.034 3.00 +6TS N32 C33 C34 121.161 3.00 +6TS C5 N30 C31 117.724 1.50 +6TS C7 N6 C5 129.169 3.00 +6TS C7 N6 H45 116.032 3.00 +6TS C5 N6 H45 114.799 3.00 +6TS N10 C9 C8 122.582 1.50 +6TS N10 C9 H47 118.689 1.50 +6TS C8 C9 H47 118.728 1.50 +6TS C9 N10 C11 116.842 2.25 +6TS C17 N16 C15 122.240 1.82 +6TS C17 N16 H52 119.022 3.00 +6TS C15 N16 H52 118.738 1.50 +6TS O18 C17 N16 124.636 1.50 +6TS O18 C17 O19 125.337 1.68 +6TS N16 C17 O19 110.027 1.50 +6TS C17 O19 C20 116.784 1.50 +6TS C28 C20 O19 107.219 3.00 +6TS C28 C20 C22 113.771 3.00 +6TS C28 C20 H21 109.367 1.50 +6TS O19 C20 C22 107.219 3.00 +6TS O19 C20 H21 109.256 2.18 +6TS C22 C20 H21 109.367 1.50 +6TS C11 C29 C7 119.492 1.50 +6TS C11 C29 H65 120.558 1.50 +6TS C7 C29 H65 119.950 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -338,48 +421,46 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6TS const_59 CL1 C2 C3 N4 180.000 10.0 2 -6TS const_20 CL1 C2 C31 N32 0.000 10.0 2 -6TS sp2_sp3_8 C17 N16 C15 C14 120.000 10.0 6 -6TS sp3_sp3_43 C20 C22 C23 C24 180.000 10.0 3 -6TS sp3_sp3_34 C28 C20 C22 C23 180.000 10.0 3 -6TS sp3_sp3_52 C22 C23 C24 C25 180.000 10.0 3 -6TS sp2_sp3_14 C26 C25 C24 C23 120.000 10.0 6 -6TS sp2_sp2_7 C24 C25 C26 C27 180.000 5.0 2 -6TS sp2_sp3_2 C25 C26 C27 C28 120.000 10.0 6 -6TS sp3_sp3_13 C26 C27 C28 C20 180.000 10.0 3 -6TS sp3_sp3_22 O19 C20 C28 C27 180.000 10.0 3 -6TS sp2_sp2_33 N30 C31 N32 C33 0.000 5.0 2 -6TS const_22 N32 C31 N30 C5 180.000 10.0 2 -6TS sp2_sp2_27 C38 C33 N32 C31 180.000 5.0 2 -6TS const_27 C2 C3 N4 C5 0.000 10.0 2 -6TS const_29 C34 C35 C36 C37 0.000 10.0 2 -6TS const_53 C33 C34 C35 C36 0.000 10.0 2 -6TS const_33 C35 C36 C37 C38 0.000 10.0 2 -6TS const_38 C36 C37 C38 N39 180.000 10.0 2 -6TS sp2_sp2_19 C37 C38 N39 C40 180.000 5.0 2 -6TS const_44 N32 C33 C38 N39 0.000 10.0 2 -6TS sp2_sp3_20 N39 C40 C42 C43 120.000 10.0 6 -6TS sp2_sp2_23 C42 C40 N39 C38 180.000 5.0 2 -6TS sp3_sp3_61 C40 C42 C43 H74 180.000 10.0 3 -6TS const_47 N32 C33 C34 C35 180.000 10.0 2 -6TS const_26 N6 C5 N4 C3 180.000 10.0 2 -6TS const_sp2_sp2_9 C8 C9 N10 C11 0.000 5.0 2 -6TS sp2_sp2_3 O18 C17 N16 C15 0.000 5.0 2 -6TS sp2_sp2_5 O18 C17 O19 C20 180.000 5.0 2 -6TS sp3_sp3_31 C28 C20 O19 C17 180.000 10.0 3 -6TS const_24 N6 C5 N30 C31 180.000 10.0 2 -6TS sp2_sp2_15 N30 C5 N6 C7 180.000 5.0 2 -6TS sp2_sp2_11 C8 C7 N6 C5 180.000 5.0 2 -6TS const_50 C11 C29 C7 N6 180.000 10.0 2 -6TS const_sp2_sp2_3 N6 C7 C8 C9 180.000 5.0 2 -6TS const_sp2_sp2_5 C7 C8 C9 N10 0.000 5.0 2 -6TS const_12 C12 C11 N10 C9 180.000 10.0 2 -6TS const_15 C12 C11 C29 C7 180.000 10.0 2 -6TS other_tor_2 C13 C12 C11 N10 90.000 10.0 1 -6TS other_tor_1 C11 C12 C13 C14 180.000 10.0 1 -6TS sp3_sp3_1 C12 C13 C14 C15 180.000 10.0 3 -6TS sp3_sp3_4 C13 C14 C15 N16 180.000 10.0 3 +6TS const_0 CL1 C2 C3 N4 180.000 0.0 1 +6TS const_1 CL1 C2 C31 N32 0.000 0.0 1 +6TS sp2_sp3_1 C17 N16 C15 C14 120.000 20.0 6 +6TS sp3_sp3_1 C20 C22 C23 C24 180.000 10.0 3 +6TS sp3_sp3_2 C28 C20 C22 C23 180.000 10.0 3 +6TS sp3_sp3_3 C22 C23 C24 C25 180.000 10.0 3 +6TS sp2_sp3_2 C26 C25 C24 C23 120.000 20.0 6 +6TS sp2_sp2_1 C24 C25 C26 C27 180.000 5.0 2 +6TS sp2_sp3_3 C25 C26 C27 C28 120.000 20.0 6 +6TS sp3_sp3_4 C26 C27 C28 C20 180.000 10.0 3 +6TS sp3_sp3_5 O19 C20 C28 C27 180.000 10.0 3 +6TS sp2_sp2_2 N30 C31 N32 C33 0.000 5.0 2 +6TS const_2 N32 C31 N30 C5 180.000 0.0 1 +6TS sp2_sp2_3 C38 C33 N32 C31 180.000 5.0 2 +6TS const_3 C2 C3 N4 C5 0.000 0.0 1 +6TS const_4 C34 C35 C36 C37 0.000 0.0 1 +6TS const_5 C33 C34 C35 C36 0.000 0.0 1 +6TS const_6 C35 C36 C37 C38 0.000 0.0 1 +6TS const_7 C36 C37 C38 N39 180.000 0.0 1 +6TS sp2_sp2_4 C37 C38 N39 C40 180.000 5.0 2 +6TS const_8 N32 C33 C38 N39 0.000 0.0 1 +6TS sp2_sp3_4 N39 C40 C42 C43 120.000 20.0 6 +6TS sp2_sp2_5 C42 C40 N39 C38 180.000 5.0 2 +6TS sp3_sp3_6 C40 C42 C43 H74 180.000 10.0 3 +6TS const_9 N32 C33 C34 C35 180.000 0.0 1 +6TS const_10 N6 C5 N4 C3 180.000 0.0 1 +6TS const_11 C8 C9 N10 C11 0.000 0.0 1 +6TS sp2_sp2_6 O18 C17 N16 C15 0.000 5.0 2 +6TS sp2_sp2_7 O18 C17 O19 C20 180.000 5.0 2 +6TS sp2_sp3_5 C28 C20 O19 C17 180.000 20.0 3 +6TS const_12 N6 C5 N30 C31 180.000 0.0 1 +6TS sp2_sp2_8 N30 C5 N6 C7 180.000 5.0 2 +6TS sp2_sp2_9 C8 C7 N6 C5 180.000 5.0 2 +6TS const_13 C11 C29 C7 N6 180.000 0.0 1 +6TS const_14 N6 C7 C8 C9 180.000 0.0 1 +6TS const_15 C7 C8 C9 N10 0.000 0.0 1 +6TS const_16 C12 C11 N10 C9 180.000 0.0 1 +6TS const_17 C12 C11 C29 C7 180.000 0.0 1 +6TS sp3_sp3_7 C13 C14 C15 N16 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -388,95 +469,122 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -6TS chir_1 C20 O19 C28 C22 negative +6TS chir_1 C20 O19 C28 C22 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -6TS plan-1 C2 0.020 -6TS plan-1 C3 0.020 -6TS plan-1 C31 0.020 -6TS plan-1 C5 0.020 -6TS plan-1 CL1 0.020 -6TS plan-1 H44 0.020 -6TS plan-1 N30 0.020 -6TS plan-1 N32 0.020 -6TS plan-1 N4 0.020 -6TS plan-1 N6 0.020 -6TS plan-2 C33 0.020 -6TS plan-2 C34 0.020 -6TS plan-2 C35 0.020 -6TS plan-2 C36 0.020 -6TS plan-2 C37 0.020 -6TS plan-2 C38 0.020 -6TS plan-2 H67 0.020 -6TS plan-2 H68 0.020 -6TS plan-2 H69 0.020 -6TS plan-2 H70 0.020 -6TS plan-2 N32 0.020 -6TS plan-2 N39 0.020 -6TS plan-3 C11 0.020 -6TS plan-3 C12 0.020 -6TS plan-3 C29 0.020 -6TS plan-3 C7 0.020 -6TS plan-3 C8 0.020 -6TS plan-3 C9 0.020 -6TS plan-3 H46 0.020 -6TS plan-3 H47 0.020 -6TS plan-3 H65 0.020 -6TS plan-3 N10 0.020 -6TS plan-3 N6 0.020 -6TS plan-4 C24 0.020 -6TS plan-4 C25 0.020 -6TS plan-4 C26 0.020 -6TS plan-4 H59 0.020 -6TS plan-5 C25 0.020 -6TS plan-5 C26 0.020 -6TS plan-5 C27 0.020 -6TS plan-5 H60 0.020 -6TS plan-6 C31 0.020 -6TS plan-6 C33 0.020 -6TS plan-6 H66 0.020 -6TS plan-6 N32 0.020 -6TS plan-7 C40 0.020 -6TS plan-7 C42 0.020 -6TS plan-7 N39 0.020 -6TS plan-7 O41 0.020 -6TS plan-8 C38 0.020 -6TS plan-8 C40 0.020 -6TS plan-8 H71 0.020 -6TS plan-8 N39 0.020 -6TS plan-9 C5 0.020 -6TS plan-9 C7 0.020 -6TS plan-9 H45 0.020 -6TS plan-9 N6 0.020 -6TS plan-10 C15 0.020 -6TS plan-10 C17 0.020 -6TS plan-10 H52 0.020 -6TS plan-10 N16 0.020 -6TS plan-11 C17 0.020 -6TS plan-11 N16 0.020 -6TS plan-11 O18 0.020 -6TS plan-11 O19 0.020 +6TS plan-1 C2 0.020 +6TS plan-1 C3 0.020 +6TS plan-1 C31 0.020 +6TS plan-1 C5 0.020 +6TS plan-1 CL1 0.020 +6TS plan-1 H44 0.020 +6TS plan-1 N30 0.020 +6TS plan-1 N32 0.020 +6TS plan-1 N4 0.020 +6TS plan-1 N6 0.020 +6TS plan-2 C33 0.020 +6TS plan-2 C34 0.020 +6TS plan-2 C35 0.020 +6TS plan-2 C36 0.020 +6TS plan-2 C37 0.020 +6TS plan-2 C38 0.020 +6TS plan-2 H67 0.020 +6TS plan-2 H68 0.020 +6TS plan-2 H69 0.020 +6TS plan-2 H70 0.020 +6TS plan-2 N32 0.020 +6TS plan-2 N39 0.020 +6TS plan-3 C11 0.020 +6TS plan-3 C12 0.020 +6TS plan-3 C29 0.020 +6TS plan-3 C7 0.020 +6TS plan-3 C8 0.020 +6TS plan-3 C9 0.020 +6TS plan-3 H46 0.020 +6TS plan-3 H47 0.020 +6TS plan-3 H65 0.020 +6TS plan-3 N10 0.020 +6TS plan-3 N6 0.020 +6TS plan-4 C24 0.020 +6TS plan-4 C25 0.020 +6TS plan-4 C26 0.020 +6TS plan-4 H59 0.020 +6TS plan-5 C25 0.020 +6TS plan-5 C26 0.020 +6TS plan-5 C27 0.020 +6TS plan-5 H60 0.020 +6TS plan-6 C31 0.020 +6TS plan-6 C33 0.020 +6TS plan-6 H66 0.020 +6TS plan-6 N32 0.020 +6TS plan-7 C40 0.020 +6TS plan-7 C42 0.020 +6TS plan-7 N39 0.020 +6TS plan-7 O41 0.020 +6TS plan-8 C38 0.020 +6TS plan-8 C40 0.020 +6TS plan-8 H71 0.020 +6TS plan-8 N39 0.020 +6TS plan-9 C5 0.020 +6TS plan-9 C7 0.020 +6TS plan-9 H45 0.020 +6TS plan-9 N6 0.020 +6TS plan-10 C15 0.020 +6TS plan-10 C17 0.020 +6TS plan-10 H52 0.020 +6TS plan-10 N16 0.020 +6TS plan-11 C17 0.020 +6TS plan-11 N16 0.020 +6TS plan-11 O18 0.020 +6TS plan-11 O19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6TS ring-1 C2 YES +6TS ring-1 C3 YES +6TS ring-1 N4 YES +6TS ring-1 C5 YES +6TS ring-1 C31 YES +6TS ring-1 N30 YES +6TS ring-2 C35 YES +6TS ring-2 C36 YES +6TS ring-2 C37 YES +6TS ring-2 C38 YES +6TS ring-2 C34 YES +6TS ring-2 C33 YES +6TS ring-3 C7 YES +6TS ring-3 C8 YES +6TS ring-3 C11 YES +6TS ring-3 C9 YES +6TS ring-3 N10 YES +6TS ring-3 C29 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -6TS InChI InChI 1.03 InChI=1S/C31H34ClN7O3/c1-2-28(40)37-26-15-8-9-16-27(26)38-29-25(32)21-35-30(39-29)36-23-17-19-33-22(20-23)12-10-11-18-34-31(41)42-24-13-6-4-3-5-7-14-24/h3-4,8-9,15-17,19-21,24H,2,5-7,11,13-14,18H2,1H3,(H,34,41)(H,37,40)(H2,33,35,36,38,39)/b4-3-/t24-/m0/s1 -6TS InChIKey InChI 1.03 DLZIOTBNYZNPPK-YJMIJIGASA-N -6TS SMILES_CANONICAL CACTVS 3.385 CCC(=O)Nc1ccccc1Nc2nc(Nc3ccnc(c3)C#CCCNC(=O)O[C@@H]4CCC\C=C/CC4)ncc2Cl -6TS SMILES CACTVS 3.385 CCC(=O)Nc1ccccc1Nc2nc(Nc3ccnc(c3)C#CCCNC(=O)O[CH]4CCCC=CCC4)ncc2Cl -6TS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 CCC(=O)Nc1ccccc1Nc2c(cnc(n2)Nc3ccnc(c3)C#CCCNC(=O)O[C@@H]4CCC/C=C\CC4)Cl -6TS SMILES "OpenEye OEToolkits" 2.0.5 CCC(=O)Nc1ccccc1Nc2c(cnc(n2)Nc3ccnc(c3)C#CCCNC(=O)OC4CCCC=CCC4)Cl +6TS InChI InChI 1.03 "InChI=1S/C31H34ClN7O3/c1-2-28(40)37-26-15-8-9-16-27(26)38-29-25(32)21-35-30(39-29)36-23-17-19-33-22(20-23)12-10-11-18-34-31(41)42-24-13-6-4-3-5-7-14-24/h3-4,8-9,15-17,19-21,24H,2,5-7,11,13-14,18H2,1H3,(H,34,41)(H,37,40)(H2,33,35,36,38,39)/b4-3-/t24-/m0/s1" +6TS InChIKey InChI 1.03 DLZIOTBNYZNPPK-YJMIJIGASA-N +6TS SMILES_CANONICAL CACTVS 3.385 "CCC(=O)Nc1ccccc1Nc2nc(Nc3ccnc(c3)C#CCCNC(=O)O[C@@H]4CCC\C=C/CC4)ncc2Cl" +6TS SMILES CACTVS 3.385 "CCC(=O)Nc1ccccc1Nc2nc(Nc3ccnc(c3)C#CCCNC(=O)O[CH]4CCCC=CCC4)ncc2Cl" +6TS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCC(=O)Nc1ccccc1Nc2c(cnc(n2)Nc3ccnc(c3)C#CCCNC(=O)O[C@@H]4CCC/C=C\CC4)Cl" +6TS SMILES "OpenEye OEToolkits" 2.0.5 "CCC(=O)Nc1ccccc1Nc2c(cnc(n2)Nc3ccnc(c3)C#CCCNC(=O)OC4CCCC=CCC4)Cl" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6TS acedrg 243 "dictionary generator" -6TS acedrg_database 11 "data source" -6TS rdkit 2017.03.2 "Chemoinformatics tool" -6TS refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6TS acedrg 326 "dictionary generator" +6TS acedrg_database 12 "data source" +6TS rdkit 2023.03.3 "Chemoinformatics tool" +6TS servalcat 0.4.120 'optimization tool' diff --git a/6/6VP.cif b/6/6VP.cif index dd90d28ad..8694d5901 100644 --- a/6/6VP.cif +++ b/6/6VP.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,61 +7,84 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6VP 6VP 5-nitro-2-oxidanyl-benzenecarbonitrile NON-POLYMER 16 12 . -# +6VP 6VP 5-nitro-2-oxidanyl-benzenecarbonitrile NON-POLYMER 16 12 . + data_comp_6VP -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6VP NAA N NSP 0 -13.152 -19.150 -11.062 -6VP CAE C CSP 0 -12.890 -19.653 -10.063 -6VP CAJ C CR6 0 -12.512 -20.272 -8.821 -6VP CAH C CR16 0 -12.738 -19.621 -7.609 -6VP CAI C CR6 0 -11.909 -21.549 -8.814 -6VP OAB O OH1 0 -11.670 -22.224 -9.990 -6VP CAF C CR16 0 -11.545 -22.145 -7.611 -6VP CAG C CR16 0 -11.768 -21.499 -6.408 -6VP CAK C CR6 0 -12.364 -20.238 -6.419 -6VP NAL N N 1 -12.604 -19.550 -5.157 -6VP OAD O O 0 -12.064 -18.470 -4.974 -6VP OAC O OC -1 -13.333 -20.085 -4.336 -6VP H1 H H 0 -13.140 -18.769 -7.602 -6VP H2 H H 0 -10.992 -22.750 -10.058 -6VP H3 H H 0 -11.143 -22.997 -7.617 -6VP H4 H H 0 -11.519 -21.909 -5.598 +6VP NAA N1 N NSP 0 1.742 3.068 -1.607 +6VP CAE C1 C CSP 0 1.239 2.138 -1.173 +6VP CAJ C2 C CR6 0 0.607 0.969 -0.628 +6VP CAH C3 C CR16 0 0.040 1.000 0.640 +6VP CAI C4 C CR6 0 0.565 -0.208 -1.383 +6VP OAB O1 O OH1 0 1.135 -0.182 -2.616 +6VP CAF C5 C CR16 0 -0.049 -1.340 -0.849 +6VP CAG C6 C CR16 0 -0.613 -1.306 0.413 +6VP CAK C7 C CR6 0 -0.564 -0.135 1.150 +6VP NAL N2 N NH0 1 -1.167 -0.095 2.501 +6VP OAD O2 O O 0 -1.700 -1.104 2.945 +6VP OAC O3 O OC -1 -1.118 0.946 3.145 +6VP H1 H1 H H 0 0.073 1.795 1.141 +6VP H2 H2 H H 0 1.071 -0.939 -3.020 +6VP H3 H3 H H 0 -0.080 -2.131 -1.351 +6VP H4 H4 H H 0 -1.023 -2.079 0.758 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6VP NAA N(CC[6a]) +6VP CAE C(C[6a]C[6a]2)(N) +6VP CAJ C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN){1|C<3>,1|H<1>,1|N<3>} +6VP CAH C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +6VP CAI C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OH){1|C<3>,2|H<1>} +6VP OAB O(C[6a]C[6a]2)(H) +6VP CAF C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|N<3>} +6VP CAG C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +6VP CAK C[6a](C[6a]C[6a]H)2(NOO){1|C<2>,1|C<3>,1|H<1>} +6VP NAL N(C[6a]C[6a]2)(O)2 +6VP OAD O(NC[6a]O) +6VP OAC O(NC[6a]O) +6VP H1 H(C[6a]C[6a]2) +6VP H2 H(OC[6a]) +6VP H3 H(C[6a]C[6a]2) +6VP H4 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6VP NAA CAE TRIPLE n 1.149 0.0200 1.149 0.0200 -6VP CAE CAJ SINGLE n 1.438 0.0100 1.438 0.0100 -6VP CAI OAB SINGLE n 1.374 0.0155 1.374 0.0155 -6VP CAJ CAI DOUBLE y 1.406 0.0100 1.406 0.0100 -6VP CAJ CAH SINGLE y 1.390 0.0116 1.390 0.0116 -6VP CAI CAF SINGLE y 1.386 0.0100 1.386 0.0100 -6VP CAF CAG DOUBLE y 1.379 0.0100 1.379 0.0100 -6VP CAH CAK DOUBLE y 1.390 0.0111 1.390 0.0111 -6VP CAG CAK SINGLE y 1.393 0.0100 1.393 0.0100 -6VP CAK NAL SINGLE n 1.457 0.0200 1.457 0.0200 -6VP NAL OAD DOUBLE n 1.221 0.0162 1.221 0.0162 -6VP NAL OAC SINGLE n 1.221 0.0162 1.221 0.0162 -6VP CAH H1 SINGLE n 1.082 0.0130 0.942 0.0155 -6VP OAB H2 SINGLE n 0.966 0.0059 0.861 0.0200 -6VP CAF H3 SINGLE n 1.082 0.0130 0.942 0.0170 -6VP CAG H4 SINGLE n 1.082 0.0130 0.941 0.0200 +6VP NAA CAE TRIPLE n 1.143 0.0104 1.143 0.0104 +6VP CAE CAJ SINGLE n 1.436 0.0100 1.436 0.0100 +6VP CAI OAB SINGLE n 1.354 0.0131 1.354 0.0131 +6VP CAJ CAI DOUBLE y 1.399 0.0100 1.399 0.0100 +6VP CAJ CAH SINGLE y 1.390 0.0100 1.390 0.0100 +6VP CAI CAF SINGLE y 1.390 0.0141 1.390 0.0141 +6VP CAF CAG DOUBLE y 1.382 0.0107 1.382 0.0107 +6VP CAH CAK DOUBLE y 1.380 0.0100 1.380 0.0100 +6VP CAG CAK SINGLE y 1.379 0.0110 1.379 0.0110 +6VP CAK NAL SINGLE n 1.461 0.0133 1.461 0.0133 +6VP NAL OAD DOUBLE n 1.222 0.0124 1.222 0.0124 +6VP NAL OAC SINGLE n 1.222 0.0124 1.222 0.0124 +6VP CAH H1 SINGLE n 1.085 0.0150 0.941 0.0176 +6VP OAB H2 SINGLE n 0.966 0.0059 0.858 0.0200 +6VP CAF H3 SINGLE n 1.085 0.0150 0.937 0.0106 +6VP CAG H4 SINGLE n 1.085 0.0150 0.942 0.0165 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -70,29 +92,30 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6VP NAA CAE CAJ 177.968 1.50 -6VP CAE CAJ CAI 120.066 1.50 -6VP CAE CAJ CAH 120.714 1.50 -6VP CAI CAJ CAH 119.221 1.50 -6VP CAJ CAH CAK 119.992 1.50 -6VP CAJ CAH H1 119.691 1.50 -6VP CAK CAH H1 120.317 1.50 -6VP OAB CAI CAJ 120.209 3.00 -6VP OAB CAI CAF 120.209 3.00 -6VP CAJ CAI CAF 119.582 1.50 -6VP CAI OAB H2 120.000 3.00 -6VP CAI CAF CAG 119.930 1.50 -6VP CAI CAF H3 119.900 1.50 -6VP CAG CAF H3 120.169 1.50 -6VP CAF CAG CAK 118.977 1.50 -6VP CAF CAG H4 120.151 1.50 -6VP CAK CAG H4 120.872 1.50 -6VP CAH CAK CAG 122.298 1.50 -6VP CAH CAK NAL 118.736 1.50 -6VP CAG CAK NAL 118.966 1.50 -6VP CAK NAL OAD 118.257 1.50 -6VP CAK NAL OAC 118.257 1.50 -6VP OAD NAL OAC 123.486 1.50 +6VP NAA CAE CAJ 180.000 3.00 +6VP CAE CAJ CAI 119.693 1.50 +6VP CAE CAJ CAH 120.698 1.50 +6VP CAI CAJ CAH 119.609 1.50 +6VP CAJ CAH CAK 119.644 2.36 +6VP CAJ CAH H1 119.864 1.50 +6VP CAK CAH H1 120.492 1.50 +6VP OAB CAI CAJ 120.105 3.00 +6VP OAB CAI CAF 120.696 3.00 +6VP CAJ CAI CAF 119.199 1.50 +6VP CAI OAB H2 108.427 3.00 +6VP CAI CAF CAG 119.995 1.50 +6VP CAI CAF H3 119.858 1.50 +6VP CAG CAF H3 120.147 1.50 +6VP CAF CAG CAK 119.101 1.50 +6VP CAF CAG H4 120.072 1.50 +6VP CAK CAG H4 120.827 1.50 +6VP CAH CAK CAG 122.455 1.50 +6VP CAH CAK NAL 118.654 1.50 +6VP CAG CAK NAL 118.888 1.50 +6VP CAK NAL OAD 118.248 1.50 +6VP CAK NAL OAC 118.248 1.50 +6VP OAD NAL OAC 123.504 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -103,54 +126,68 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6VP other_tor_1 NAA CAE CAJ CAI 90.000 10.0 1 -6VP const_22 CAK CAH CAJ CAE 180.000 10.0 2 -6VP const_sp2_sp2_4 OAB CAI CAJ CAE 0.000 5.0 2 -6VP const_18 CAJ CAH CAK NAL 180.000 10.0 2 -6VP sp2_sp2_1 CAJ CAI OAB H2 180.000 5.0 2 -6VP const_sp2_sp2_6 CAG CAF CAI OAB 180.000 5.0 2 -6VP const_sp2_sp2_9 CAI CAF CAG CAK 0.000 5.0 2 -6VP const_14 CAF CAG CAK NAL 180.000 10.0 2 -6VP sp2_sp2_3 CAH CAK NAL OAD 180.000 5.0 2 +6VP const_0 CAK CAH CAJ CAE 180.000 0.0 1 +6VP const_1 OAB CAI CAJ CAE 0.000 0.0 1 +6VP const_2 CAJ CAH CAK NAL 180.000 0.0 1 +6VP sp2_sp2_1 CAJ CAI OAB H2 180.000 5.0 2 +6VP const_3 CAG CAF CAI OAB 180.000 0.0 1 +6VP const_4 CAI CAF CAG CAK 0.000 0.0 1 +6VP const_5 CAF CAG CAK NAL 180.000 0.0 1 +6VP sp2_sp2_2 CAH CAK NAL OAD 180.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -6VP plan-1 CAE 0.020 -6VP plan-1 CAF 0.020 -6VP plan-1 CAG 0.020 -6VP plan-1 CAH 0.020 -6VP plan-1 CAI 0.020 -6VP plan-1 CAJ 0.020 -6VP plan-1 CAK 0.020 -6VP plan-1 H1 0.020 -6VP plan-1 H3 0.020 -6VP plan-1 H4 0.020 -6VP plan-1 NAL 0.020 -6VP plan-1 OAB 0.020 -6VP plan-2 CAK 0.020 -6VP plan-2 NAL 0.020 -6VP plan-2 OAC 0.020 -6VP plan-2 OAD 0.020 +6VP plan-1 CAE 0.020 +6VP plan-1 CAF 0.020 +6VP plan-1 CAG 0.020 +6VP plan-1 CAH 0.020 +6VP plan-1 CAI 0.020 +6VP plan-1 CAJ 0.020 +6VP plan-1 CAK 0.020 +6VP plan-1 H1 0.020 +6VP plan-1 H3 0.020 +6VP plan-1 H4 0.020 +6VP plan-1 NAL 0.020 +6VP plan-1 OAB 0.020 +6VP plan-2 CAK 0.020 +6VP plan-2 NAL 0.020 +6VP plan-2 OAC 0.020 +6VP plan-2 OAD 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6VP ring-1 CAJ YES +6VP ring-1 CAH YES +6VP ring-1 CAI YES +6VP ring-1 CAF YES +6VP ring-1 CAG YES +6VP ring-1 CAK YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -6VP InChI InChI 1.03 InChI=1S/C7H4N2O3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H -6VP InChIKey InChI 1.03 MPQNPFJBRPRBFF-UHFFFAOYSA-N -6VP SMILES_CANONICAL CACTVS 3.385 Oc1ccc(cc1C#N)[N+]([O-])=O -6VP SMILES CACTVS 3.385 Oc1ccc(cc1C#N)[N+]([O-])=O -6VP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 c1cc(c(cc1[N+](=O)[O-])C#N)O -6VP SMILES "OpenEye OEToolkits" 2.0.5 c1cc(c(cc1[N+](=O)[O-])C#N)O +6VP InChI InChI 1.03 "InChI=1S/C7H4N2O3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H" +6VP InChIKey InChI 1.03 MPQNPFJBRPRBFF-UHFFFAOYSA-N +6VP SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(cc1C#N)[N+]([O-])=O" +6VP SMILES CACTVS 3.385 "Oc1ccc(cc1C#N)[N+]([O-])=O" +6VP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(c(cc1[N+](=O)[O-])C#N)O" +6VP SMILES "OpenEye OEToolkits" 2.0.5 "c1cc(c(cc1[N+](=O)[O-])C#N)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6VP acedrg 243 "dictionary generator" -6VP acedrg_database 11 "data source" -6VP rdkit 2017.03.2 "Chemoinformatics tool" -6VP refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6VP acedrg 326 "dictionary generator" +6VP acedrg_database 12 "data source" +6VP rdkit 2023.03.3 "Chemoinformatics tool" +6VP servalcat 0.4.120 'optimization tool' diff --git a/6/6X9.cif b/6/6X9.cif index c9cd75829..5a2a090ee 100644 --- a/6/6X9.cif +++ b/6/6X9.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,86 +7,121 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6X9 6X9 6-ethyl-2,5-dimethyl-7-oxidanylidene-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile NON-POLYMER 28 16 . -# +6X9 6X9 "6-ethyl-2,5-dimethyl-7-oxidanylidene-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile" NON-POLYMER 28 16 . + data_comp_6X9 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6X9 C1 C CR6 0 32.842 48.249 8.883 -6X9 C3 C CR56 0 31.837 46.902 10.606 -6X9 C5 C CR6 0 33.876 48.036 11.096 -6X9 C6 C CR6 0 33.898 48.591 9.758 -6X9 N2 N NT 0 31.836 47.412 9.333 -6X9 C7 C CR5 0 30.691 46.116 10.698 -6X9 C8 C CR5 0 30.068 46.201 9.475 -6X9 C11 C CH2 0 35.023 49.504 9.306 -6X9 C12 C CH3 0 36.166 48.748 8.674 -6X9 C13 C CH3 0 34.938 48.316 12.122 -6X9 C14 C CH3 0 28.800 45.555 9.020 -6X9 C15 C CSP 0 30.254 45.377 11.830 -6X9 N4 N NR6 0 32.843 47.203 11.492 -6X9 N16 N NSP 0 29.896 44.751 12.724 -6X9 N9 N NRD5 0 30.754 46.991 8.622 -6X9 O10 O O 0 32.796 48.680 7.731 -6X9 H2 H H 0 35.358 50.013 10.074 -6X9 H3 H H 0 34.672 50.154 8.661 -6X9 H4 H H 0 36.883 49.364 8.459 -6X9 H5 H H 0 35.858 48.316 7.862 -6X9 H6 H H 0 36.492 48.076 9.293 -6X9 H7 H H 0 34.832 47.721 12.878 -6X9 H8 H H 0 34.861 49.234 12.422 -6X9 H9 H H 0 35.812 48.179 11.727 -6X9 H10 H H 0 28.682 44.710 9.482 -6X9 H11 H H 0 28.840 45.396 8.064 -6X9 H12 H H 0 28.050 46.137 9.218 -6X9 H1 H H 0 32.814 46.861 12.296 +6X9 C1 C1 C CR6 0 32.774 48.398 8.953 +6X9 C3 C2 C CR56 0 31.796 46.963 10.584 +6X9 C5 C3 C CR6 0 33.886 48.081 11.157 +6X9 C6 C4 C CR6 0 33.891 48.714 9.873 +6X9 N2 N1 N NH0 0 31.775 47.552 9.348 +6X9 C7 C5 C CR5 0 30.647 46.162 10.671 +6X9 C8 C6 C CR5 0 29.992 46.307 9.480 +6X9 C11 C7 C CH2 0 34.969 49.665 9.384 +6X9 C12 C8 C CH3 0 36.079 48.984 8.631 +6X9 C13 C9 C CH3 0 34.932 48.248 12.228 +6X9 C14 C10 C CH3 0 28.716 45.685 9.025 +6X9 C15 C11 C CSP 0 30.254 45.364 11.780 +6X9 N4 N2 N NH1 0 32.841 47.220 11.476 +6X9 N16 N3 N NSP 0 29.938 44.723 12.672 +6X9 N9 N4 N N20 0 30.650 47.139 8.658 +6X9 O10 O1 O O 0 32.721 48.889 7.809 +6X9 H2 H2 H H 0 34.561 50.346 8.805 +6X9 H3 H3 H H 0 35.348 50.156 10.145 +6X9 H4 H4 H H 0 36.735 49.643 8.354 +6X9 H5 H5 H H 0 35.716 48.542 7.848 +6X9 H6 H6 H H 0 36.505 48.328 9.205 +6X9 H7 H7 H H 0 34.602 47.908 13.075 +6X9 H8 H8 H H 0 35.146 49.189 12.333 +6X9 H9 H9 H H 0 35.734 47.762 11.976 +6X9 H10 H10 H H 0 28.607 44.819 9.446 +6X9 H11 H11 H H 0 28.733 45.573 8.063 +6X9 H12 H12 H H 0 27.971 46.255 9.268 +6X9 H1 H1 H H 0 32.835 46.818 12.262 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6X9 C1 C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]C)(O){1|C<4>,1|N<3>,2|C<3>} +6X9 C3 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]H){1|C<3>,1|O<1>,2|C<4>} +6X9 C5 C[6](N[6]C[5a,6]H)(C[6]C[6]C)(CH3){1|C<3>,1|N<3>,1|O<1>} +6X9 C6 C[6](C[6]N[5a,6]O)(C[6]N[6]C)(CCHH){1|C<3>,1|H<1>,1|N<2>} +6X9 N2 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]O){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +6X9 C7 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]C)(CN){1|H<1>,2|C<3>} +6X9 C8 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(CH3){1|C<3>,1|N<3>} +6X9 C11 C(C[6]C[6]2)(CH3)(H)2 +6X9 C12 C(CC[6]HH)(H)3 +6X9 C13 C(C[6]C[6]N[6])(H)3 +6X9 C14 C(C[5a]C[5a]N[5a])(H)3 +6X9 C15 C(C[5a]C[5a,6]C[5a])(N) +6X9 N4 N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]C)(H){1|C<2>,1|C<4>,1|N<2>,2|C<3>} +6X9 N16 N(CC[5a]) +6X9 N9 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C){1|C<2>,1|C<3>,1|N<3>,1|O<1>} +6X9 O10 O(C[6]N[5a,6]C[6]) +6X9 H2 H(CC[6]CH) +6X9 H3 H(CC[6]CH) +6X9 H4 H(CCHH) +6X9 H5 H(CCHH) +6X9 H6 H(CCHH) +6X9 H7 H(CC[6]HH) +6X9 H8 H(CC[6]HH) +6X9 H9 H(CC[6]HH) +6X9 H10 H(CC[5a]HH) +6X9 H11 H(CC[5a]HH) +6X9 H12 H(CC[5a]HH) +6X9 H1 H(N[6]C[5a,6]C[6]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6X9 C1 O10 DOUBLE n 1.228 0.0150 1.228 0.0150 -6X9 C11 C12 SINGLE n 1.509 0.0200 1.509 0.0200 -6X9 N2 N9 SINGLE y 1.366 0.0181 1.366 0.0181 -6X9 C8 N9 DOUBLE y 1.327 0.0199 1.327 0.0199 -6X9 C1 N2 SINGLE y 1.379 0.0122 1.379 0.0122 -6X9 C1 C6 SINGLE y 1.388 0.0200 1.388 0.0200 -6X9 C8 C14 SINGLE n 1.494 0.0100 1.494 0.0100 -6X9 C3 N2 SINGLE y 1.396 0.0200 1.396 0.0200 -6X9 C7 C8 SINGLE y 1.358 0.0182 1.358 0.0182 -6X9 C6 C11 SINGLE n 1.514 0.0104 1.514 0.0104 -6X9 C5 C6 DOUBLE y 1.417 0.0200 1.417 0.0200 -6X9 C3 C7 DOUBLE y 1.403 0.0200 1.403 0.0200 -6X9 C3 N4 SINGLE y 1.364 0.0200 1.364 0.0200 -6X9 C7 C15 SINGLE n 1.420 0.0100 1.420 0.0100 -6X9 C5 N4 SINGLE y 1.378 0.0100 1.378 0.0100 -6X9 C5 C13 SINGLE n 1.500 0.0100 1.500 0.0100 -6X9 C15 N16 TRIPLE n 1.149 0.0200 1.149 0.0200 -6X9 C11 H2 SINGLE n 1.089 0.0100 0.981 0.0121 -6X9 C11 H3 SINGLE n 1.089 0.0100 0.981 0.0121 -6X9 C12 H4 SINGLE n 1.089 0.0100 0.970 0.0124 -6X9 C12 H5 SINGLE n 1.089 0.0100 0.970 0.0124 -6X9 C12 H6 SINGLE n 1.089 0.0100 0.970 0.0124 -6X9 C13 H7 SINGLE n 1.089 0.0100 0.969 0.0150 -6X9 C13 H8 SINGLE n 1.089 0.0100 0.969 0.0150 -6X9 C13 H9 SINGLE n 1.089 0.0100 0.969 0.0150 -6X9 C14 H10 SINGLE n 1.089 0.0100 0.970 0.0153 -6X9 C14 H11 SINGLE n 1.089 0.0100 0.970 0.0153 -6X9 C14 H12 SINGLE n 1.089 0.0100 0.970 0.0153 -6X9 N4 H1 SINGLE n 1.016 0.0100 0.875 0.0200 +6X9 C1 O10 DOUBLE n 1.237 0.0200 1.237 0.0200 +6X9 C11 C12 SINGLE n 1.503 0.0200 1.503 0.0200 +6X9 N2 N9 SINGLE y 1.380 0.0124 1.380 0.0124 +6X9 C8 N9 DOUBLE y 1.333 0.0200 1.333 0.0200 +6X9 C1 N2 SINGLE n 1.361 0.0200 1.361 0.0200 +6X9 C1 C6 SINGLE n 1.473 0.0100 1.473 0.0100 +6X9 C8 C14 SINGLE n 1.491 0.0124 1.491 0.0124 +6X9 C3 N2 SINGLE y 1.377 0.0177 1.377 0.0177 +6X9 C7 C8 SINGLE y 1.366 0.0188 1.366 0.0188 +6X9 C6 C11 SINGLE n 1.510 0.0105 1.510 0.0105 +6X9 C5 C6 DOUBLE n 1.395 0.0173 1.395 0.0173 +6X9 C3 C7 DOUBLE y 1.413 0.0200 1.413 0.0200 +6X9 C3 N4 SINGLE n 1.397 0.0100 1.397 0.0100 +6X9 C7 C15 SINGLE n 1.421 0.0100 1.421 0.0100 +6X9 C5 N4 SINGLE n 1.382 0.0100 1.382 0.0100 +6X9 C5 C13 SINGLE n 1.498 0.0100 1.498 0.0100 +6X9 C15 N16 TRIPLE n 1.143 0.0100 1.143 0.0100 +6X9 C11 H2 SINGLE n 1.092 0.0100 0.982 0.0119 +6X9 C11 H3 SINGLE n 1.092 0.0100 0.982 0.0119 +6X9 C12 H4 SINGLE n 1.092 0.0100 0.970 0.0178 +6X9 C12 H5 SINGLE n 1.092 0.0100 0.970 0.0178 +6X9 C12 H6 SINGLE n 1.092 0.0100 0.970 0.0178 +6X9 C13 H7 SINGLE n 1.092 0.0100 0.971 0.0157 +6X9 C13 H8 SINGLE n 1.092 0.0100 0.971 0.0157 +6X9 C13 H9 SINGLE n 1.092 0.0100 0.971 0.0157 +6X9 C14 H10 SINGLE n 1.092 0.0100 0.969 0.0140 +6X9 C14 H11 SINGLE n 1.092 0.0100 0.969 0.0140 +6X9 C14 H12 SINGLE n 1.092 0.0100 0.969 0.0140 +6X9 N4 H1 SINGLE n 1.013 0.0120 0.880 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -95,56 +129,57 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6X9 O10 C1 N2 119.723 3.00 -6X9 O10 C1 C6 120.555 1.87 -6X9 N2 C1 C6 119.723 3.00 -6X9 N2 C3 C7 108.341 1.50 -6X9 N2 C3 N4 120.245 2.04 -6X9 C7 C3 N4 131.431 1.93 -6X9 C6 C5 N4 119.959 1.50 -6X9 C6 C5 C13 122.857 2.04 -6X9 N4 C5 C13 117.185 2.29 -6X9 C1 C6 C11 121.134 1.58 -6X9 C1 C6 C5 118.231 1.50 -6X9 C11 C6 C5 120.636 2.57 -6X9 N9 N2 C1 109.471 3.00 -6X9 N9 N2 C3 111.210 1.50 -6X9 C1 N2 C3 109.471 3.00 -6X9 C8 C7 C3 106.368 1.50 -6X9 C8 C7 C15 126.872 2.48 -6X9 C3 C7 C15 126.760 2.25 -6X9 N9 C8 C14 120.179 2.32 -6X9 N9 C8 C7 109.912 1.50 -6X9 C14 C8 C7 129.909 2.84 -6X9 C12 C11 C6 112.602 1.93 -6X9 C12 C11 H2 109.170 1.50 -6X9 C12 C11 H3 109.170 1.50 -6X9 C6 C11 H2 108.898 1.50 -6X9 C6 C11 H3 108.898 1.50 -6X9 H2 C11 H3 107.560 1.68 -6X9 C11 C12 H4 109.461 1.50 -6X9 C11 C12 H5 109.461 1.50 -6X9 C11 C12 H6 109.461 1.50 -6X9 H4 C12 H5 109.364 1.50 -6X9 H4 C12 H6 109.364 1.50 -6X9 H5 C12 H6 109.364 1.50 -6X9 C5 C13 H7 109.466 1.50 -6X9 C5 C13 H8 109.466 1.50 -6X9 C5 C13 H9 109.466 1.50 -6X9 H7 C13 H8 109.380 1.50 -6X9 H7 C13 H9 109.380 1.50 -6X9 H8 C13 H9 109.380 1.50 -6X9 C8 C14 H10 109.591 1.50 -6X9 C8 C14 H11 109.591 1.50 -6X9 C8 C14 H12 109.591 1.50 -6X9 H10 C14 H11 109.354 1.50 -6X9 H10 C14 H12 109.354 1.50 -6X9 H11 C14 H12 109.354 1.50 -6X9 C7 C15 N16 178.257 1.50 -6X9 C3 N4 C5 118.410 2.03 -6X9 C3 N4 H1 120.382 3.00 -6X9 C5 N4 H1 121.208 2.36 -6X9 N2 N9 C8 104.585 1.50 +6X9 O10 C1 N2 120.363 1.60 +6X9 O10 C1 C6 119.683 3.00 +6X9 N2 C1 C6 119.954 3.00 +6X9 N2 C3 C7 107.737 1.50 +6X9 N2 C3 N4 120.231 1.52 +6X9 C7 C3 N4 132.032 3.00 +6X9 C6 C5 N4 119.597 1.50 +6X9 C6 C5 C13 124.366 2.02 +6X9 N4 C5 C13 116.037 1.50 +6X9 C1 C6 C11 120.632 3.00 +6X9 C1 C6 C5 119.590 2.12 +6X9 C11 C6 C5 119.778 3.00 +6X9 N9 N2 C1 128.925 3.00 +6X9 N9 N2 C3 110.212 2.47 +6X9 C1 N2 C3 120.863 3.00 +6X9 C8 C7 C3 107.598 3.00 +6X9 C8 C7 C15 126.644 3.00 +6X9 C3 C7 C15 125.758 3.00 +6X9 N9 C8 C14 120.406 3.00 +6X9 N9 C8 C7 109.403 3.00 +6X9 C14 C8 C7 130.191 3.00 +6X9 C12 C11 C6 113.088 3.00 +6X9 C12 C11 H2 109.060 1.50 +6X9 C12 C11 H3 109.060 1.50 +6X9 C6 C11 H2 108.866 1.50 +6X9 C6 C11 H3 108.866 1.50 +6X9 H2 C11 H3 107.424 2.94 +6X9 C11 C12 H4 109.514 1.50 +6X9 C11 C12 H5 109.514 1.50 +6X9 C11 C12 H6 109.514 1.50 +6X9 H4 C12 H5 109.377 1.50 +6X9 H4 C12 H6 109.377 1.50 +6X9 H5 C12 H6 109.377 1.50 +6X9 C5 C13 H7 109.467 1.50 +6X9 C5 C13 H8 109.467 1.50 +6X9 C5 C13 H9 109.467 1.50 +6X9 H7 C13 H8 109.328 2.26 +6X9 H7 C13 H9 109.328 2.26 +6X9 H8 C13 H9 109.328 2.26 +6X9 C8 C14 H10 109.603 1.50 +6X9 C8 C14 H11 109.603 1.50 +6X9 C8 C14 H12 109.603 1.50 +6X9 H10 C14 H11 109.316 1.72 +6X9 H10 C14 H12 109.316 1.72 +6X9 H11 C14 H12 109.316 1.72 +6X9 C7 C15 N16 180.000 3.00 +6X9 C3 N4 C5 119.765 3.00 +6X9 C3 N4 H1 120.317 1.50 +6X9 C5 N4 H1 119.918 3.00 +6X9 N2 N9 C8 105.050 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -155,59 +190,88 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6X9 sp2_sp2_20 O10 C1 C6 C11 0.000 5.0 2 -6X9 sp2_sp2_4 O10 C1 N2 N9 0.000 5.0 2 -6X9 sp2_sp2_5 N2 C3 N4 C5 0.000 5.0 2 -6X9 const_sp2_sp2_1 C7 C3 N2 N9 0.000 5.0 2 -6X9 const_14 N2 C3 C7 C15 180.000 10.0 2 -6X9 sp2_sp2_11 C13 C5 N4 C3 180.000 5.0 2 -6X9 sp2_sp2_16 C13 C5 C6 C11 0.000 5.0 2 -6X9 sp2_sp3_13 C6 C5 C13 H7 150.000 10.0 6 -6X9 sp2_sp3_8 C1 C6 C11 C12 -90.000 10.0 6 -6X9 const_sp2_sp2_6 C1 N2 N9 C8 180.000 5.0 2 -6X9 other_tor_1 N16 C15 C7 C8 90.000 10.0 1 -6X9 const_12 C15 C7 C8 C14 0.000 10.0 2 -6X9 sp2_sp3_1 N9 C8 C14 H10 150.000 10.0 6 -6X9 const_sp2_sp2_8 C14 C8 N9 N2 180.000 5.0 2 -6X9 sp3_sp3_1 C6 C11 C12 H4 180.000 10.0 3 +6X9 sp2_sp2_1 O10 C1 C6 C11 0.000 5.0 1 +6X9 sp2_sp2_2 O10 C1 N2 N9 0.000 5.0 1 +6X9 sp2_sp2_3 N2 C3 N4 C5 0.000 5.0 1 +6X9 const_0 C7 C3 N2 N9 0.000 0.0 1 +6X9 const_1 N2 C3 C7 C15 180.000 0.0 1 +6X9 sp2_sp2_4 C13 C5 N4 C3 180.000 5.0 1 +6X9 sp2_sp2_5 C13 C5 C6 C11 0.000 5.0 1 +6X9 sp2_sp3_1 C6 C5 C13 H7 150.000 20.0 6 +6X9 sp2_sp3_2 C1 C6 C11 C12 -90.000 20.0 6 +6X9 const_2 C1 N2 N9 C8 180.000 0.0 1 +6X9 const_3 C15 C7 C8 C14 0.000 0.0 1 +6X9 sp2_sp3_3 N9 C8 C14 H10 150.000 20.0 6 +6X9 const_4 C14 C8 N9 N2 180.000 0.0 1 +6X9 sp3_sp3_1 C6 C11 C12 H4 180.000 10.0 3 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -6X9 plan-1 C1 0.020 -6X9 plan-1 C11 0.020 -6X9 plan-1 C13 0.020 -6X9 plan-1 C14 0.020 -6X9 plan-1 C15 0.020 -6X9 plan-1 C3 0.020 -6X9 plan-1 C5 0.020 -6X9 plan-1 C6 0.020 -6X9 plan-1 C7 0.020 -6X9 plan-1 C8 0.020 -6X9 plan-1 H1 0.020 -6X9 plan-1 N2 0.020 -6X9 plan-1 N4 0.020 -6X9 plan-1 N9 0.020 -6X9 plan-1 O10 0.020 +6X9 plan-1 C1 0.020 +6X9 plan-1 C14 0.020 +6X9 plan-1 C15 0.020 +6X9 plan-1 C3 0.020 +6X9 plan-1 C7 0.020 +6X9 plan-1 C8 0.020 +6X9 plan-1 N2 0.020 +6X9 plan-1 N4 0.020 +6X9 plan-1 N9 0.020 +6X9 plan-2 C1 0.020 +6X9 plan-2 C6 0.020 +6X9 plan-2 N2 0.020 +6X9 plan-2 O10 0.020 +6X9 plan-3 C13 0.020 +6X9 plan-3 C5 0.020 +6X9 plan-3 C6 0.020 +6X9 plan-3 N4 0.020 +6X9 plan-4 C1 0.020 +6X9 plan-4 C11 0.020 +6X9 plan-4 C5 0.020 +6X9 plan-4 C6 0.020 +6X9 plan-5 C3 0.020 +6X9 plan-5 C5 0.020 +6X9 plan-5 H1 0.020 +6X9 plan-5 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6X9 ring-1 C1 NO +6X9 ring-1 C3 NO +6X9 ring-1 C5 NO +6X9 ring-1 C6 NO +6X9 ring-1 N2 NO +6X9 ring-1 N4 NO +6X9 ring-2 C3 YES +6X9 ring-2 N2 YES +6X9 ring-2 C7 YES +6X9 ring-2 C8 YES +6X9 ring-2 N9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -6X9 InChI InChI 1.03 InChI=1S/C11H12N4O/c1-4-8-6(2)13-10-9(5-12)7(3)14-15(10)11(8)16/h13H,4H2,1-3H3 -6X9 InChIKey InChI 1.03 ZCAHZFVKTFERAJ-UHFFFAOYSA-N -6X9 SMILES_CANONICAL CACTVS 3.385 CCC1=C(C)Nc2n(nc(C)c2C#N)C1=O -6X9 SMILES CACTVS 3.385 CCC1=C(C)Nc2n(nc(C)c2C#N)C1=O -6X9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 CCC1=C(Nc2c(c(nn2C1=O)C)C#N)C -6X9 SMILES "OpenEye OEToolkits" 2.0.5 CCC1=C(Nc2c(c(nn2C1=O)C)C#N)C +6X9 InChI InChI 1.03 "InChI=1S/C11H12N4O/c1-4-8-6(2)13-10-9(5-12)7(3)14-15(10)11(8)16/h13H,4H2,1-3H3" +6X9 InChIKey InChI 1.03 ZCAHZFVKTFERAJ-UHFFFAOYSA-N +6X9 SMILES_CANONICAL CACTVS 3.385 "CCC1=C(C)Nc2n(nc(C)c2C#N)C1=O" +6X9 SMILES CACTVS 3.385 "CCC1=C(C)Nc2n(nc(C)c2C#N)C1=O" +6X9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCC1=C(Nc2c(c(nn2C1=O)C)C#N)C" +6X9 SMILES "OpenEye OEToolkits" 2.0.5 "CCC1=C(Nc2c(c(nn2C1=O)C)C#N)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6X9 acedrg 243 "dictionary generator" -6X9 acedrg_database 11 "data source" -6X9 rdkit 2017.03.2 "Chemoinformatics tool" -6X9 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6X9 acedrg 326 "dictionary generator" +6X9 acedrg_database 12 "data source" +6X9 rdkit 2023.03.3 "Chemoinformatics tool" +6X9 servalcat 0.4.120 'optimization tool' diff --git a/6/6XK.cif b/6/6XK.cif index fa9dd5bdc..6495dd7a7 100644 --- a/6/6XK.cif +++ b/6/6XK.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,145 +7,205 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6XK 6XK ~{N}-[2-[(1~{S},2~{S})-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide NON-POLYMER 56 31 . -# +6XK 6XK "~{N}-[2-[(1~{S},2~{S})-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide" NON-POLYMER 55 31 . + data_comp_6XK -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6XK C1 C CH3 0 -15.893 -66.351 37.248 -6XK C2 C C 0 -15.910 -64.856 37.075 -6XK C7 C CR6 0 -17.194 -66.474 33.012 -6XK C8 C CR16 0 -16.058 -66.591 32.222 -6XK C9 C CR16 0 -14.874 -65.989 32.616 -6XK C10 C CR6 0 -14.799 -65.257 33.801 -6XK C11 C CH1 0 -13.521 -64.598 34.219 -6XK C12 C CH2 0 -12.155 -65.059 33.792 -6XK C13 C CH1 0 -12.696 -63.786 33.239 -6XK C14 C CH2 0 -12.108 -62.463 33.663 -6XK C19 C CR6 0 -21.078 -69.597 33.000 -6XK C21 C CR56 0 -20.386 -68.595 35.067 -6XK C24 C CR15 0 -21.754 -69.689 36.410 -6XK N25 N NRD5 0 -22.020 -70.145 35.198 -6XK C30 C CH2 0 -22.910 -71.529 30.298 -6XK C31 C CH2 0 -21.488 -71.232 29.977 -6XK O3 O O 0 -15.897 -64.106 38.047 -6XK N4 N NH1 0 -15.940 -64.395 35.797 -6XK C5 C CR6 0 -15.959 -65.131 34.584 -6XK C6 C CR16 0 -17.155 -65.731 34.191 -6XK N15 N NT3 1 -13.074 -61.346 33.512 -6XK N16 N NH1 0 -18.404 -67.092 32.573 -6XK C17 C CR6 0 -19.310 -67.879 33.183 -6XK C18 C CR16 0 -20.117 -68.779 32.377 -6XK N20 N NT 0 -21.173 -69.466 34.372 -6XK N22 N NRD6 0 -19.449 -67.784 34.528 -6XK C23 C CR5 0 -20.749 -68.726 36.396 -6XK C26 C CSP 0 -20.199 -68.018 37.498 -6XK N27 N NSP 0 -19.739 -67.441 38.380 -6XK N28 N NH1 0 -21.880 -70.479 32.350 -6XK C29 C CH1 0 -22.226 -70.375 30.946 -6XK H1 H H 0 -15.110 -66.723 36.810 -6XK H2 H H 0 -16.695 -66.735 36.858 -6XK H3 H H 0 -15.863 -66.567 38.195 -6XK H4 H H 0 -16.097 -67.087 31.421 -6XK H5 H H 0 -14.106 -66.080 32.074 -6XK H6 H H 0 -13.547 -64.219 35.116 -6XK H7 H H 0 -11.438 -64.998 34.447 -6XK H8 H H 0 -12.101 -65.825 33.197 -6XK H9 H H 0 -12.998 -63.823 32.297 -6XK H10 H H 0 -11.313 -62.278 33.121 -6XK H11 H H 0 -11.829 -62.524 34.600 -6XK H12 H H 0 -22.199 -69.991 37.185 -6XK H13 H H 0 -23.581 -71.334 29.616 -6XK H14 H H 0 -23.097 -72.313 30.851 -6XK H15 H H 0 -20.806 -71.833 30.333 -6XK H16 H H 0 -21.290 -70.854 29.098 -6XK H17 H H 0 -15.949 -63.525 35.705 -6XK H18 H H 0 -17.926 -65.641 34.733 -6XK H19 H H 0 -13.617 -61.491 32.799 -6XK H20 H H 0 -12.626 -60.567 33.386 -6XK H21 H H 0 -13.582 -61.275 34.261 -6XK H22 H H 0 -18.600 -66.915 31.742 -6XK H23 H H 0 -19.988 -68.809 31.446 -6XK H24 H H 0 -22.198 -71.144 32.818 -6XK H25 H H 0 -22.486 -69.476 30.631 +6XK C1 C1 C CH3 0 -2.039 -4.505 -2.121 +6XK C2 C2 C C 0 -1.524 -3.277 -1.417 +6XK C7 C3 C CR6 0 -0.066 0.903 -0.644 +6XK C8 C4 C CR16 0 -0.891 1.934 -1.055 +6XK C9 C5 C CR16 0 -2.066 1.649 -1.724 +6XK C10 C6 C CR6 0 -2.423 0.334 -2.043 +6XK C11 C7 C CH1 0 -3.711 0.147 -2.784 +6XK C12 C8 C CH2 0 -4.830 -0.724 -2.260 +6XK C13 C9 C CH1 0 -5.037 0.759 -2.340 +6XK C14 C10 C CH2 0 -6.029 1.328 -3.328 +6XK C19 C11 C CR6 0 3.848 0.325 2.374 +6XK C21 C12 C CR56 0 1.900 -1.030 2.683 +6XK C24 C13 C CR15 0 2.540 -2.327 4.361 +6XK N25 N1 N N20 0 3.562 -1.506 4.082 +6XK C30 C14 C CH2 0 5.648 2.977 3.309 +6XK C31 C15 C CH2 0 6.878 2.208 3.611 +6XK O3 O1 O O 0 -0.864 -3.381 -0.388 +6XK N4 N2 N NH1 0 -1.849 -2.080 -1.988 +6XK C5 C16 C CR6 0 -1.533 -0.719 -1.690 +6XK C6 C17 C CR16 0 -0.374 -0.407 -0.981 +6XK N15 N3 N N32 0 -5.922 2.784 -3.456 +6XK N16 N4 N NH1 0 1.150 1.223 0.029 +6XK C17 C18 C CR6 0 1.841 0.564 1.011 +6XK C18 C19 C CR16 0 3.158 0.996 1.362 +6XK N20 N5 N NH0 0 3.176 -0.693 3.033 +6XK N22 N6 N N20 0 1.230 -0.411 1.685 +6XK C23 C20 C CR5 0 1.496 -2.070 3.527 +6XK C26 C21 C CSP 0 0.230 -2.714 3.495 +6XK N27 N7 N NSP 0 -0.791 -3.227 3.469 +6XK N28 N8 N NH1 0 5.126 0.576 2.856 +6XK C29 C22 C CH1 0 5.935 1.726 2.581 +6XK H1 H1 H H 0 -2.970 -4.379 -2.360 +6XK H2 H2 H H 0 -1.964 -5.272 -1.533 +6XK H3 H3 H H 0 -1.517 -4.664 -2.922 +6XK H4 H4 H H 0 -0.679 2.821 -0.822 +6XK H5 H5 H H 0 -2.637 2.361 -1.968 +6XK H6 H6 H H 0 -3.600 0.111 -3.762 +6XK H7 H7 H H 0 -5.304 -1.290 -2.907 +6XK H8 H8 H H 0 -4.716 -1.121 -1.370 +6XK H9 H9 H H 0 -5.009 1.222 -1.466 +6XK H10 H10 H H 0 -6.938 1.103 -3.036 +6XK H11 H11 H H 0 -5.888 0.925 -4.213 +6XK H12 H12 H H 0 2.547 -2.986 5.039 +6XK H13 H13 H H 0 5.745 3.819 2.822 +6XK H14 H14 H H 0 4.928 2.963 3.971 +6XK H15 H15 H H 0 6.915 1.721 4.458 +6XK H16 H16 H H 0 7.732 2.577 3.309 +6XK H17 H17 H H 0 -2.268 -2.170 -2.754 +6XK H18 H18 H H 0 0.216 -1.099 -0.737 +6XK H19 H19 H H 0 -6.580 3.087 -3.957 +6XK H20 H20 H H 0 -5.169 3.012 -3.858 +6XK H22 H22 H H 0 1.477 2.010 -0.163 +6XK H23 H23 H H 0 3.547 1.721 0.903 +6XK H24 H24 H H 0 5.430 -0.022 3.415 +6XK H25 H25 H H 0 6.228 1.833 1.650 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6XK C1 C(CNO)(H)3 +6XK C2 C(NC[6a]H)(CH3)(O) +6XK C7 C[6a](C[6a]C[6a]H)2(NC[6]H){1|C<3>,1|H<1>,1|N<3>} +6XK C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +6XK C9 C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,2|C<4>,2|N<3>} +6XK C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(C[3]C[3]2H){1|C<3>,1|C<4>,5|H<1>} +6XK C11 C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|H<1>,1|N<3>,2|C<3>} +6XK C12 C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>} +6XK C13 C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CHHN)(H){2|C<3>} +6XK C14 C(C[3]C[3]2H)(NHH)(H)2 +6XK C19 C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(NC[3]H){1|N<2>,1|N<3>,2|C<3>} +6XK C21 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]){1|C<3>,1|H<1>,2|N<3>} +6XK C24 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(H){1|C<3>,1|N<2>} +6XK N25 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|C<3>,1|N<2>,1|N<3>} +6XK C30 C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2 +6XK C31 C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2 +6XK O3 O(CCN) +6XK N4 N(C[6a]C[6a]2)(CCO)(H) +6XK C5 C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(NCH){1|C<3>,1|N<3>,2|C<4>,2|H<1>} +6XK C6 C[6a](C[6a]C[6a]N)2(H){1|C<3>,1|C<4>,1|H<1>} +6XK N15 N(CC[3]HH)(H)2 +6XK N16 N(C[6]C[6]N[6])(C[6a]C[6a]2)(H) +6XK C17 C[6](N[6]C[5a,6])(C[6]C[6]H)(NC[6a]H){1|C<3>,2|N<3>} +6XK C18 C[6](C[6]N[5a,6]N)(C[6]N[6]N)(H){1|C<3>,1|N<2>} +6XK N20 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]N){1|C<2>,1|C<3>,2|H<1>} +6XK N22 N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]N){1|C<2>,1|H<1>,1|N<2>,2|C<3>} +6XK C23 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)(CN){2|C<3>} +6XK C26 C(C[5a]C[5a,6]C[5a])(N) +6XK N27 N(CC[5a]) +6XK N28 N(C[6]N[5a,6]C[6])(C[3]C[3]2H)(H) +6XK C29 C[3](C[3]C[3]HH)2(NC[6]H)(H) +6XK H1 H(CCHH) +6XK H2 H(CCHH) +6XK H3 H(CCHH) +6XK H4 H(C[6a]C[6a]2) +6XK H5 H(C[6a]C[6a]2) +6XK H6 H(C[3]C[6a]C[3]2) +6XK H7 H(C[3]C[3]2H) +6XK H8 H(C[3]C[3]2H) +6XK H9 H(C[3]C[3]2C) +6XK H10 H(CC[3]HN) +6XK H11 H(CC[3]HN) +6XK H12 H(C[5a]C[5a]N[5a]) +6XK H13 H(C[3]C[3]2H) +6XK H14 H(C[3]C[3]2H) +6XK H15 H(C[3]C[3]2H) +6XK H16 H(C[3]C[3]2H) +6XK H17 H(NC[6a]C) +6XK H18 H(C[6a]C[6a]2) +6XK H19 H(NCH) +6XK H20 H(NCH) +6XK H22 H(NC[6a]C[6]) +6XK H23 H(C[6]C[6]2) +6XK H24 H(NC[3]C[6]) +6XK H25 H(C[3]C[3]2N) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6XK C30 C31 SINGLE n 1.486 0.0159 1.486 0.0159 -6XK C30 C29 SINGLE n 1.490 0.0100 1.490 0.0100 -6XK C31 C29 SINGLE n 1.490 0.0100 1.490 0.0100 -6XK N28 C29 SINGLE n 1.447 0.0200 1.447 0.0200 -6XK C8 C9 DOUBLE y 1.382 0.0100 1.382 0.0100 -6XK C7 C8 SINGLE y 1.386 0.0100 1.386 0.0100 -6XK C19 N28 SINGLE n 1.347 0.0200 1.347 0.0200 -6XK C9 C10 SINGLE y 1.389 0.0100 1.389 0.0100 -6XK C19 C18 DOUBLE y 1.398 0.0160 1.398 0.0160 -6XK C17 C18 SINGLE y 1.430 0.0200 1.430 0.0200 -6XK C7 N16 SINGLE n 1.424 0.0108 1.424 0.0108 -6XK N16 C17 SINGLE n 1.338 0.0122 1.338 0.0122 -6XK C7 C6 DOUBLE y 1.391 0.0100 1.391 0.0100 -6XK C19 N20 SINGLE y 1.379 0.0122 1.379 0.0122 -6XK C12 C13 SINGLE n 1.490 0.0136 1.490 0.0136 -6XK C13 C14 SINGLE n 1.507 0.0110 1.507 0.0110 -6XK C11 C13 SINGLE n 1.517 0.0103 1.517 0.0103 -6XK C17 N22 DOUBLE y 1.327 0.0200 1.327 0.0200 -6XK C11 C12 SINGLE n 1.502 0.0110 1.502 0.0110 -6XK C14 N15 SINGLE n 1.483 0.0133 1.483 0.0133 -6XK C10 C11 SINGLE n 1.492 0.0100 1.492 0.0100 -6XK C10 C5 DOUBLE y 1.398 0.0100 1.398 0.0100 -6XK C5 C6 SINGLE y 1.391 0.0100 1.391 0.0100 -6XK C21 N20 SINGLE y 1.372 0.0113 1.372 0.0113 -6XK N25 N20 SINGLE y 1.366 0.0181 1.366 0.0181 -6XK C21 N22 SINGLE y 1.345 0.0116 1.345 0.0116 -6XK N4 C5 SINGLE n 1.416 0.0107 1.416 0.0107 -6XK C21 C23 DOUBLE y 1.399 0.0200 1.399 0.0200 -6XK C24 N25 DOUBLE y 1.315 0.0104 1.315 0.0104 -6XK C2 N4 SINGLE n 1.353 0.0110 1.353 0.0110 -6XK C24 C23 SINGLE y 1.371 0.0200 1.371 0.0200 -6XK C23 C26 SINGLE n 1.420 0.0100 1.420 0.0100 -6XK C1 C2 SINGLE n 1.501 0.0141 1.501 0.0141 -6XK C2 O3 DOUBLE n 1.226 0.0169 1.226 0.0169 -6XK C26 N27 TRIPLE n 1.149 0.0200 1.149 0.0200 -6XK C1 H1 SINGLE n 1.089 0.0100 0.971 0.0140 -6XK C1 H2 SINGLE n 1.089 0.0100 0.971 0.0140 -6XK C1 H3 SINGLE n 1.089 0.0100 0.971 0.0140 -6XK C8 H4 SINGLE n 1.082 0.0130 0.942 0.0183 -6XK C9 H5 SINGLE n 1.082 0.0130 0.946 0.0193 -6XK C11 H6 SINGLE n 1.089 0.0100 0.977 0.0200 -6XK C12 H7 SINGLE n 1.089 0.0100 0.973 0.0200 -6XK C12 H8 SINGLE n 1.089 0.0100 0.973 0.0200 -6XK C13 H9 SINGLE n 1.089 0.0100 0.989 0.0124 -6XK C14 H10 SINGLE n 1.089 0.0100 0.980 0.0160 -6XK C14 H11 SINGLE n 1.089 0.0100 0.980 0.0160 -6XK C24 H12 SINGLE n 1.082 0.0130 0.943 0.0179 -6XK C30 H13 SINGLE n 1.089 0.0100 0.977 0.0155 -6XK C30 H14 SINGLE n 1.089 0.0100 0.977 0.0155 -6XK C31 H15 SINGLE n 1.089 0.0100 0.977 0.0155 -6XK C31 H16 SINGLE n 1.089 0.0100 0.977 0.0155 -6XK N4 H17 SINGLE n 1.016 0.0100 0.874 0.0200 -6XK C6 H18 SINGLE n 1.082 0.0130 0.949 0.0200 -6XK N15 H19 SINGLE n 1.036 0.0160 0.907 0.0200 -6XK N15 H20 SINGLE n 1.036 0.0160 0.907 0.0200 -6XK N15 H21 SINGLE n 1.036 0.0160 0.907 0.0200 -6XK N16 H22 SINGLE n 1.016 0.0100 0.870 0.0200 -6XK C18 H23 SINGLE n 1.082 0.0130 0.941 0.0156 -6XK N28 H24 SINGLE n 1.016 0.0100 0.873 0.0200 -6XK C29 H25 SINGLE n 1.089 0.0100 0.987 0.0159 +6XK C30 C31 SINGLE n 1.484 0.0200 1.484 0.0200 +6XK C30 C29 SINGLE n 1.474 0.0200 1.474 0.0200 +6XK C31 C29 SINGLE n 1.474 0.0200 1.474 0.0200 +6XK N28 C29 SINGLE n 1.429 0.0100 1.429 0.0100 +6XK C8 C9 DOUBLE y 1.384 0.0100 1.384 0.0100 +6XK C7 C8 SINGLE y 1.387 0.0127 1.387 0.0127 +6XK C19 N28 SINGLE n 1.357 0.0200 1.357 0.0200 +6XK C9 C10 SINGLE y 1.393 0.0114 1.393 0.0114 +6XK C19 C18 DOUBLE n 1.378 0.0162 1.378 0.0162 +6XK C17 C18 SINGLE n 1.412 0.0200 1.412 0.0200 +6XK C7 N16 SINGLE n 1.419 0.0107 1.419 0.0107 +6XK N16 C17 SINGLE n 1.344 0.0189 1.344 0.0189 +6XK C7 C6 DOUBLE y 1.386 0.0100 1.386 0.0100 +6XK C19 N20 SINGLE n 1.382 0.0100 1.382 0.0100 +6XK C12 C13 SINGLE n 1.501 0.0100 1.501 0.0100 +6XK C13 C14 SINGLE n 1.507 0.0114 1.507 0.0114 +6XK C11 C13 SINGLE n 1.517 0.0128 1.517 0.0128 +6XK C17 N22 DOUBLE n 1.325 0.0125 1.325 0.0125 +6XK C11 C12 SINGLE n 1.507 0.0100 1.507 0.0100 +6XK C14 N15 SINGLE n 1.461 0.0200 1.461 0.0200 +6XK C10 C11 SINGLE n 1.489 0.0100 1.489 0.0100 +6XK C10 C5 DOUBLE y 1.405 0.0131 1.405 0.0131 +6XK C5 C6 SINGLE y 1.390 0.0100 1.390 0.0100 +6XK C21 N20 SINGLE y 1.361 0.0194 1.361 0.0194 +6XK N25 N20 SINGLE y 1.380 0.0124 1.380 0.0124 +6XK C21 N22 SINGLE n 1.350 0.0100 1.350 0.0100 +6XK N4 C5 SINGLE n 1.414 0.0119 1.414 0.0119 +6XK C21 C23 DOUBLE y 1.403 0.0200 1.403 0.0200 +6XK C24 N25 DOUBLE y 1.336 0.0200 1.336 0.0200 +6XK C2 N4 SINGLE n 1.353 0.0115 1.353 0.0115 +6XK C24 C23 SINGLE y 1.361 0.0187 1.361 0.0187 +6XK C23 C26 SINGLE n 1.421 0.0100 1.421 0.0100 +6XK C1 C2 SINGLE n 1.500 0.0160 1.500 0.0160 +6XK C2 O3 DOUBLE n 1.226 0.0167 1.226 0.0167 +6XK C26 N27 TRIPLE n 1.143 0.0100 1.143 0.0100 +6XK C1 H1 SINGLE n 1.092 0.0100 0.969 0.0173 +6XK C1 H2 SINGLE n 1.092 0.0100 0.969 0.0173 +6XK C1 H3 SINGLE n 1.092 0.0100 0.969 0.0173 +6XK C8 H4 SINGLE n 1.085 0.0150 0.942 0.0183 +6XK C9 H5 SINGLE n 1.085 0.0150 0.946 0.0200 +6XK C11 H6 SINGLE n 1.092 0.0100 0.984 0.0200 +6XK C12 H7 SINGLE n 1.092 0.0100 0.981 0.0200 +6XK C12 H8 SINGLE n 1.092 0.0100 0.981 0.0200 +6XK C13 H9 SINGLE n 1.092 0.0100 0.989 0.0156 +6XK C14 H10 SINGLE n 1.092 0.0100 0.981 0.0171 +6XK C14 H11 SINGLE n 1.092 0.0100 0.981 0.0171 +6XK C24 H12 SINGLE n 1.085 0.0150 0.946 0.0200 +6XK C30 H13 SINGLE n 1.092 0.0100 0.978 0.0132 +6XK C30 H14 SINGLE n 1.092 0.0100 0.978 0.0132 +6XK C31 H15 SINGLE n 1.092 0.0100 0.978 0.0132 +6XK C31 H16 SINGLE n 1.092 0.0100 0.978 0.0132 +6XK N4 H17 SINGLE n 1.013 0.0120 0.879 0.0200 +6XK C6 H18 SINGLE n 1.085 0.0150 0.946 0.0200 +6XK N15 H19 SINGLE n 1.018 0.0520 0.881 0.0200 +6XK N15 H20 SINGLE n 1.018 0.0520 0.881 0.0200 +6XK N16 H22 SINGLE n 1.013 0.0120 0.869 0.0200 +6XK C18 H23 SINGLE n 1.085 0.0150 0.942 0.0196 +6XK N28 H24 SINGLE n 1.013 0.0120 0.870 0.0200 +6XK C29 H25 SINGLE n 1.092 0.0100 0.982 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -154,114 +213,112 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6XK C2 C1 H1 109.546 1.50 -6XK C2 C1 H2 109.546 1.50 -6XK C2 C1 H3 109.546 1.50 -6XK H1 C1 H2 109.365 1.50 -6XK H1 C1 H3 109.365 1.50 -6XK H2 C1 H3 109.365 1.50 -6XK N4 C2 C1 115.097 1.50 -6XK N4 C2 O3 123.122 1.50 -6XK C1 C2 O3 121.781 1.50 -6XK C8 C7 N16 119.457 2.48 -6XK C8 C7 C6 121.115 1.50 -6XK N16 C7 C6 119.428 2.62 -6XK C9 C8 C7 120.147 1.50 -6XK C9 C8 H4 120.325 1.50 -6XK C7 C8 H4 119.528 1.50 -6XK C8 C9 C10 120.797 1.50 -6XK C8 C9 H5 119.752 1.50 -6XK C10 C9 H5 119.452 1.50 -6XK C9 C10 C11 120.490 2.38 -6XK C9 C10 C5 119.175 1.50 -6XK C11 C10 C5 120.335 1.80 -6XK C13 C11 C12 59.182 1.50 -6XK C13 C11 C10 121.995 1.50 -6XK C13 C11 H6 114.298 1.50 -6XK C12 C11 C10 122.784 1.68 -6XK C12 C11 H6 114.959 1.50 -6XK C10 C11 H6 114.411 1.50 -6XK C13 C12 C11 60.963 1.50 -6XK C13 C12 H7 117.752 1.50 -6XK C13 C12 H8 117.752 1.50 -6XK C11 C12 H7 117.437 1.50 -6XK C11 C12 H8 117.437 1.50 -6XK H7 C12 H8 115.166 1.95 -6XK C12 C13 C14 119.773 2.04 -6XK C12 C13 C11 59.855 1.50 -6XK C12 C13 H9 115.552 1.50 -6XK C14 C13 C11 120.272 3.00 -6XK C14 C13 H9 114.790 1.50 -6XK C11 C13 H9 115.335 1.50 -6XK C13 C14 N15 109.471 3.00 -6XK C13 C14 H10 108.789 1.50 -6XK C13 C14 H11 108.789 1.50 -6XK N15 C14 H10 108.967 1.50 -6XK N15 C14 H11 108.967 1.50 -6XK H10 C14 H11 107.717 1.50 -6XK N28 C19 C18 120.746 3.00 -6XK N28 C19 N20 119.627 3.00 -6XK C18 C19 N20 119.627 3.00 -6XK N20 C21 N22 123.587 1.50 -6XK N20 C21 C23 109.176 1.50 -6XK N22 C21 C23 127.237 1.50 -6XK N25 C24 C23 110.501 1.50 -6XK N25 C24 H12 123.743 1.55 -6XK C23 C24 H12 125.756 2.15 -6XK N20 N25 C24 104.585 1.50 -6XK C31 C30 C29 60.005 1.50 -6XK C31 C30 H13 117.795 1.50 -6XK C31 C30 H14 117.795 1.50 -6XK C29 C30 H13 117.644 1.50 -6XK C29 C30 H14 117.644 1.50 -6XK H13 C30 H14 115.138 1.50 -6XK C30 C31 C29 60.005 1.50 -6XK C30 C31 H15 117.795 1.50 -6XK C30 C31 H16 117.795 1.50 -6XK C29 C31 H15 117.644 1.50 -6XK C29 C31 H16 117.644 1.50 -6XK H15 C31 H16 115.138 1.50 -6XK C5 N4 C2 127.205 2.00 -6XK C5 N4 H17 116.329 2.05 -6XK C2 N4 H17 116.466 1.78 -6XK C10 C5 C6 119.904 1.61 -6XK C10 C5 N4 119.300 1.50 -6XK C6 C5 N4 120.796 3.00 -6XK C7 C6 C5 118.861 1.76 -6XK C7 C6 H18 120.869 1.50 -6XK C5 C6 H18 120.269 1.50 -6XK C14 N15 H19 109.853 1.94 -6XK C14 N15 H20 109.853 1.94 -6XK C14 N15 H21 109.853 1.94 -6XK H19 N15 H20 108.998 2.65 -6XK H19 N15 H21 108.998 2.65 -6XK H20 N15 H21 108.998 2.65 -6XK C7 N16 C17 128.163 3.00 -6XK C7 N16 H22 116.500 2.81 -6XK C17 N16 H22 115.337 3.00 -6XK C18 C17 N16 120.084 2.97 -6XK C18 C17 N22 121.837 1.66 -6XK N16 C17 N22 118.079 1.93 -6XK C19 C18 C17 119.734 1.50 -6XK C19 C18 H23 120.640 1.50 -6XK C17 C18 H23 119.626 2.56 -6XK C19 N20 C21 109.471 3.00 -6XK C19 N20 N25 109.471 3.00 -6XK C21 N20 N25 111.210 1.50 -6XK C17 N22 C21 112.368 1.50 -6XK C21 C23 C24 105.990 1.50 -6XK C21 C23 C26 126.382 2.25 -6XK C24 C23 C26 127.628 1.90 -6XK C23 C26 N27 178.257 1.50 -6XK C29 N28 C19 121.714 3.00 -6XK C29 N28 H24 119.773 1.50 -6XK C19 N28 H24 118.512 2.72 -6XK C30 C29 C31 60.272 1.50 -6XK C30 C29 N28 118.619 1.50 -6XK C30 C29 H25 116.756 1.50 -6XK C31 C29 N28 118.619 1.50 -6XK C31 C29 H25 116.756 1.50 -6XK N28 C29 H25 116.356 1.50 +6XK C2 C1 H1 109.598 1.50 +6XK C2 C1 H2 109.598 1.50 +6XK C2 C1 H3 109.598 1.50 +6XK H1 C1 H2 109.363 2.66 +6XK H1 C1 H3 109.363 2.66 +6XK H2 C1 H3 109.363 2.66 +6XK N4 C2 C1 115.125 1.50 +6XK N4 C2 O3 123.036 1.50 +6XK C1 C2 O3 121.839 1.50 +6XK C8 C7 N16 119.516 3.00 +6XK C8 C7 C6 121.119 1.50 +6XK N16 C7 C6 119.365 3.00 +6XK C9 C8 C7 120.180 1.50 +6XK C9 C8 H4 120.281 1.50 +6XK C7 C8 H4 119.540 1.50 +6XK C8 C9 C10 120.814 1.50 +6XK C8 C9 H5 119.649 1.50 +6XK C10 C9 H5 119.537 1.50 +6XK C9 C10 C11 119.667 3.00 +6XK C9 C10 C5 119.248 1.50 +6XK C11 C10 C5 121.085 3.00 +6XK C13 C11 C12 59.553 1.50 +6XK C13 C11 C10 121.614 2.07 +6XK C13 C11 H6 113.957 1.50 +6XK C12 C11 C10 122.671 2.42 +6XK C12 C11 H6 114.453 1.50 +6XK C10 C11 H6 114.330 1.54 +6XK C13 C12 C11 60.450 1.50 +6XK C13 C12 H7 117.756 1.50 +6XK C13 C12 H8 117.756 1.50 +6XK C11 C12 H7 117.584 1.50 +6XK C11 C12 H8 117.584 1.50 +6XK H7 C12 H8 114.959 1.70 +6XK C12 C13 C14 119.492 1.50 +6XK C12 C13 C11 59.998 1.50 +6XK C12 C13 H9 115.215 3.00 +6XK C14 C13 C11 120.957 1.80 +6XK C14 C13 H9 115.161 1.50 +6XK C11 C13 H9 114.877 1.50 +6XK C13 C14 N15 111.176 3.00 +6XK C13 C14 H10 109.359 1.50 +6XK C13 C14 H11 109.359 1.50 +6XK N15 C14 H10 108.828 2.88 +6XK N15 C14 H11 108.828 2.88 +6XK H10 C14 H11 107.986 1.50 +6XK N28 C19 C18 122.780 3.00 +6XK N28 C19 N20 117.342 3.00 +6XK C18 C19 N20 119.878 3.00 +6XK N20 C21 N22 121.219 3.00 +6XK N20 C21 C23 107.633 1.50 +6XK N22 C21 C23 131.148 3.00 +6XK N25 C24 C23 109.593 3.00 +6XK N25 C24 H12 124.881 1.50 +6XK C23 C24 H12 125.526 3.00 +6XK N20 N25 C24 106.359 3.00 +6XK C31 C30 C29 59.865 1.50 +6XK C31 C30 H13 117.837 1.50 +6XK C31 C30 H14 117.837 1.50 +6XK C29 C30 H13 117.775 1.50 +6XK C29 C30 H14 117.775 1.50 +6XK H13 C30 H14 114.989 1.50 +6XK C30 C31 C29 59.865 1.50 +6XK C30 C31 H15 117.837 1.50 +6XK C30 C31 H16 117.837 1.50 +6XK C29 C31 H15 117.775 1.50 +6XK C29 C31 H16 117.775 1.50 +6XK H15 C31 H16 114.989 1.50 +6XK C5 N4 C2 127.059 3.00 +6XK C5 N4 H17 116.350 3.00 +6XK C2 N4 H17 116.590 3.00 +6XK C10 C5 C6 119.770 3.00 +6XK C10 C5 N4 119.397 1.84 +6XK C6 C5 N4 120.833 3.00 +6XK C7 C6 C5 118.870 3.00 +6XK C7 C6 H18 120.965 1.50 +6XK C5 C6 H18 120.165 1.50 +6XK C14 N15 H19 110.220 3.00 +6XK C14 N15 H20 110.220 3.00 +6XK H19 N15 H20 107.839 3.00 +6XK C7 N16 C17 128.355 3.00 +6XK C7 N16 H22 116.547 3.00 +6XK C17 N16 H22 115.096 3.00 +6XK C18 C17 N16 118.234 3.00 +6XK C18 C17 N22 121.883 1.50 +6XK N16 C17 N22 119.883 2.35 +6XK C19 C18 C17 119.907 2.73 +6XK C19 C18 H23 120.555 1.50 +6XK C17 C18 H23 119.539 3.00 +6XK C19 N20 C21 120.787 3.00 +6XK C19 N20 N25 130.292 3.00 +6XK C21 N20 N25 108.921 2.28 +6XK C17 N22 C21 116.327 1.50 +6XK C21 C23 C24 107.494 3.00 +6XK C21 C23 C26 125.493 3.00 +6XK C24 C23 C26 127.013 3.00 +6XK C23 C26 N27 180.000 3.00 +6XK C29 N28 C19 121.445 3.00 +6XK C29 N28 H24 119.774 1.67 +6XK C19 N28 H24 118.781 3.00 +6XK C30 C29 C31 60.087 1.50 +6XK C30 C29 N28 118.740 1.50 +6XK C30 C29 H25 115.878 1.50 +6XK C31 C29 N28 118.740 1.50 +6XK C31 C29 H25 115.878 1.50 +6XK N28 C29 H25 116.163 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -272,37 +329,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6XK sp2_sp3_13 N4 C2 C1 H1 0.000 10.0 6 -6XK sp2_sp2_4 H23 C18 C19 N28 0.000 5.0 2 -6XK sp3_sp3_49 C11 C13 C14 N15 60.000 10.0 3 -6XK sp2_sp2_18 C8 C7 N16 H22 0.000 5.0 2 -6XK const_23 C23 C21 N20 C19 180.000 10.0 2 -6XK const_21 N22 C21 N20 C19 0.000 10.0 2 -6XK sp2_sp2_36 O3 C2 N4 H17 180.000 5.0 2 -6XK const_29 C21 C23 C24 N25 0.000 10.0 2 -6XK sp3_sp3_20 C29 C30 C31 H15 180.000 10.0 3 -6XK const_28 H12 C24 N25 N20 180.000 10.0 2 -6XK sp3_sp3_42 C31 C29 C30 H14 -60.000 10.0 3 -6XK sp3_sp3_35 H25 C29 C31 H15 180.000 10.0 3 -6XK const_39 N22 C21 C23 C24 180.000 10.0 2 -6XK const_19 N4 C5 C6 C7 180.000 10.0 2 -6XK sp2_sp3_13 N4 C2 C1 H1 0.000 10.0 6 -6XK const_34 C5 C6 C7 N16 180.000 10.0 2 -6XK sp2_sp2_9 C18 C17 N22 C21 0.000 5.0 2 -6XK sp2_sp2_12 C23 C21 N22 C17 180.000 5.0 2 -6XK sp2_sp3_17 O3 C2 C1 H2 -60.000 10.0 6 -6XK sp2_sp2_13 C18 C19 N28 C29 180.000 5.0 2 -6XK sp2_sp2_27 N28 C19 N20 C21 180.000 5.0 2 -6XK sp2_sp2_22 C18 C17 N16 H22 0.000 5.0 2 -6XK const_sp2_sp2_3 N16 C7 C8 C9 180.000 5.0 2 -6XK const_sp2_sp2_5 C7 C8 C9 C10 0.000 5.0 2 -6XK const_11 C11 C10 C9 C8 180.000 10.0 2 -6XK const_14 C9 C10 C5 N4 180.000 10.0 2 -6XK sp2_sp2_29 C10 C5 N4 C2 180.000 5.0 2 -6XK sp3_sp3_3 C12 C11 C13 H9 -60.000 10.0 3 -6XK sp3_sp3_12 C11 C12 C13 H9 180.000 10.0 3 -6XK sp3_sp3_51 C11 C13 C14 H11 -60.000 10.0 3 -6XK sp3_sp3_70 H11 C14 N15 H19 -60.000 10.0 3 +6XK sp2_sp3_1 N4 C2 C1 H1 0.000 20.0 6 +6XK sp2_sp2_1 C17 C18 C19 N28 180.000 5.0 1 +6XK sp2_sp2_2 N28 C19 N20 N25 0.000 5.0 1 +6XK sp2_sp2_3 C18 C19 N28 H24 0.000 5.0 2 +6XK const_0 N22 C21 N20 C19 0.000 0.0 1 +6XK sp2_sp2_4 N20 C21 N22 C17 0.000 5.0 1 +6XK const_1 N22 C21 C23 C26 0.000 0.0 1 +6XK const_2 C23 C24 N25 N20 0.000 0.0 1 +6XK const_3 C26 C23 C24 N25 180.000 0.0 1 +6XK const_4 C19 N20 N25 C24 180.000 0.0 1 +6XK sp3_sp3_1 N28 C29 C30 C31 180.000 10.0 3 +6XK sp3_sp3_2 N28 C29 C31 C30 180.000 10.0 3 +6XK sp2_sp2_5 C6 C5 N4 C2 0.000 5.0 2 +6XK const_5 N4 C5 C6 C7 180.000 0.0 1 +6XK sp2_sp2_6 O3 C2 N4 C5 0.000 5.0 2 +6XK sp2_sp2_7 C18 C17 N16 H22 0.000 5.0 2 +6XK sp2_sp2_8 N16 C17 C18 C19 180.000 5.0 1 +6XK sp2_sp2_9 N16 C17 N22 C21 180.000 5.0 1 +6XK sp2_sp3_2 C19 N28 C29 H25 -120.000 20.0 6 +6XK const_6 H18 C6 C7 C8 180.000 0.0 1 +6XK sp2_sp2_10 C8 C7 N16 H22 0.000 5.0 2 +6XK const_7 N16 C7 C8 C9 180.000 0.0 1 +6XK const_8 C7 C8 C9 C10 0.000 0.0 1 +6XK const_9 C11 C10 C9 C8 180.000 0.0 1 +6XK const_10 C9 C10 C5 N4 180.000 0.0 1 +6XK sp2_sp3_3 C9 C10 C11 H6 30.000 20.0 6 +6XK sp3_sp3_3 C12 C11 C13 C14 180.000 10.0 3 +6XK sp3_sp3_4 C11 C12 C13 C14 -60.000 10.0 3 +6XK sp3_sp3_5 C12 C13 C14 H10 -60.000 10.0 3 +6XK sp3_sp3_6 H10 C14 N15 H19 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -311,74 +368,113 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -6XK chir_1 C11 C10 C13 C12 positive -6XK chir_2 C13 C14 C11 C12 positive -6XK chir_3 C29 N28 C30 C31 both +6XK chir_1 C11 C10 C13 C12 positive +6XK chir_2 C13 C14 C11 C12 positive +6XK chir_3 C29 N28 C30 C31 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -6XK plan-1 C17 0.020 -6XK plan-1 C18 0.020 -6XK plan-1 C19 0.020 -6XK plan-1 C21 0.020 -6XK plan-1 C23 0.020 -6XK plan-1 C24 0.020 -6XK plan-1 C26 0.020 -6XK plan-1 H12 0.020 -6XK plan-1 H23 0.020 -6XK plan-1 N16 0.020 -6XK plan-1 N20 0.020 -6XK plan-1 N22 0.020 -6XK plan-1 N25 0.020 -6XK plan-1 N28 0.020 -6XK plan-2 C10 0.020 -6XK plan-2 C11 0.020 -6XK plan-2 C5 0.020 -6XK plan-2 C6 0.020 -6XK plan-2 C7 0.020 -6XK plan-2 C8 0.020 -6XK plan-2 C9 0.020 -6XK plan-2 H18 0.020 -6XK plan-2 H4 0.020 -6XK plan-2 H5 0.020 -6XK plan-2 N16 0.020 -6XK plan-2 N4 0.020 -6XK plan-3 C1 0.020 -6XK plan-3 C2 0.020 -6XK plan-3 N4 0.020 -6XK plan-3 O3 0.020 -6XK plan-4 C2 0.020 -6XK plan-4 C5 0.020 -6XK plan-4 H17 0.020 -6XK plan-4 N4 0.020 -6XK plan-5 C17 0.020 -6XK plan-5 C7 0.020 -6XK plan-5 H22 0.020 -6XK plan-5 N16 0.020 -6XK plan-6 C19 0.020 -6XK plan-6 C29 0.020 -6XK plan-6 H24 0.020 -6XK plan-6 N28 0.020 +6XK plan-1 C19 0.020 +6XK plan-1 C21 0.020 +6XK plan-1 C23 0.020 +6XK plan-1 C24 0.020 +6XK plan-1 C26 0.020 +6XK plan-1 H12 0.020 +6XK plan-1 N20 0.020 +6XK plan-1 N22 0.020 +6XK plan-1 N25 0.020 +6XK plan-2 C10 0.020 +6XK plan-2 C11 0.020 +6XK plan-2 C5 0.020 +6XK plan-2 C6 0.020 +6XK plan-2 C7 0.020 +6XK plan-2 C8 0.020 +6XK plan-2 C9 0.020 +6XK plan-2 H18 0.020 +6XK plan-2 H4 0.020 +6XK plan-2 H5 0.020 +6XK plan-2 N16 0.020 +6XK plan-2 N4 0.020 +6XK plan-3 C1 0.020 +6XK plan-3 C2 0.020 +6XK plan-3 N4 0.020 +6XK plan-3 O3 0.020 +6XK plan-4 C18 0.020 +6XK plan-4 C19 0.020 +6XK plan-4 N20 0.020 +6XK plan-4 N28 0.020 +6XK plan-5 C2 0.020 +6XK plan-5 C5 0.020 +6XK plan-5 H17 0.020 +6XK plan-5 N4 0.020 +6XK plan-6 C17 0.020 +6XK plan-6 C7 0.020 +6XK plan-6 H22 0.020 +6XK plan-6 N16 0.020 +6XK plan-7 C17 0.020 +6XK plan-7 C18 0.020 +6XK plan-7 N16 0.020 +6XK plan-7 N22 0.020 +6XK plan-8 C17 0.020 +6XK plan-8 C18 0.020 +6XK plan-8 C19 0.020 +6XK plan-8 H23 0.020 +6XK plan-9 C19 0.020 +6XK plan-9 C29 0.020 +6XK plan-9 H24 0.020 +6XK plan-9 N28 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6XK ring-1 C19 NO +6XK ring-1 C21 NO +6XK ring-1 C17 NO +6XK ring-1 C18 NO +6XK ring-1 N20 NO +6XK ring-1 N22 NO +6XK ring-2 C21 YES +6XK ring-2 C24 YES +6XK ring-2 N25 YES +6XK ring-2 N20 YES +6XK ring-2 C23 YES +6XK ring-3 C30 NO +6XK ring-3 C31 NO +6XK ring-3 C29 NO +6XK ring-4 C7 YES +6XK ring-4 C8 YES +6XK ring-4 C9 YES +6XK ring-4 C10 YES +6XK ring-4 C5 YES +6XK ring-4 C6 YES +6XK ring-5 C11 NO +6XK ring-5 C12 NO +6XK ring-5 C13 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -6XK InChI InChI 1.03 InChI=1S/C22H24N8O/c1-12(31)26-19-7-16(4-5-17(19)18-6-13(18)9-23)27-20-8-21(28-15-2-3-15)30-22(29-20)14(10-24)11-25-30/h4-5,7-8,11,13,15,18,28H,2-3,6,9,23H2,1H3,(H,26,31)(H,27,29)/t13-,18+/m1/s1 -6XK InChIKey InChI 1.03 CAQMRKQVHMXQJL-ACJLOTCBSA-N -6XK SMILES_CANONICAL CACTVS 3.385 CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1[C@H]5C[C@@H]5CN -6XK SMILES CACTVS 3.385 CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1[CH]5C[CH]5CN -6XK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 CC(=O)Nc1cc(ccc1[C@H]2C[C@@H]2CN)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5 -6XK SMILES "OpenEye OEToolkits" 2.0.5 CC(=O)Nc1cc(ccc1C2CC2CN)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5 +6XK InChI InChI 1.03 "InChI=1S/C22H24N8O/c1-12(31)26-19-7-16(4-5-17(19)18-6-13(18)9-23)27-20-8-21(28-15-2-3-15)30-22(29-20)14(10-24)11-25-30/h4-5,7-8,11,13,15,18,28H,2-3,6,9,23H2,1H3,(H,26,31)(H,27,29)/t13-,18+/m1/s1" +6XK InChIKey InChI 1.03 CAQMRKQVHMXQJL-ACJLOTCBSA-N +6XK SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1[C@H]5C[C@@H]5CN" +6XK SMILES CACTVS 3.385 "CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1[CH]5C[CH]5CN" +6XK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(=O)Nc1cc(ccc1[C@H]2C[C@@H]2CN)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5" +6XK SMILES "OpenEye OEToolkits" 2.0.5 "CC(=O)Nc1cc(ccc1C2CC2CN)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6XK acedrg 243 "dictionary generator" -6XK acedrg_database 11 "data source" -6XK rdkit 2017.03.2 "Chemoinformatics tool" -6XK refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6XK acedrg 326 "dictionary generator" +6XK acedrg_database 12 "data source" +6XK rdkit 2023.03.3 "Chemoinformatics tool" +6XK servalcat 0.4.120 'optimization tool' diff --git a/6/6YC.cif b/6/6YC.cif index c79c95023..3fa970da9 100644 --- a/6/6YC.cif +++ b/6/6YC.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,141 +7,203 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6YC 6YC ~{N}-(2-methoxyethyl)-~{N}-[[(3~{S})-1-prop-2-ynylpiperidin-3-yl]methyl]naphthalene-2-carboxamide NON-POLYMER 55 27 . -# +6YC 6YC "~{N}-(2-methoxyethyl)-~{N}-[[(3~{S})-1-prop-2-ynylpiperidin-3-yl]methyl]naphthalene-2-carboxamide" NON-POLYMER 55 27 . + data_comp_6YC -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6YC CAU C CR16 0 -39.612 50.059 -14.328 -6YC CAV C CR66 0 -39.156 50.116 -15.675 -6YC CBA C CR16 0 -38.192 49.214 -16.193 -6YC CAZ C CR16 0 -37.777 49.297 -17.489 -6YC CAY C CR16 0 -38.300 50.286 -18.345 -6YC CAX C CR16 0 -39.228 51.172 -17.887 -6YC CAW C CR66 0 -39.687 51.118 -16.536 -6YC CAT C CR16 0 -40.651 52.022 -16.025 -6YC CAS C CR16 0 -41.071 51.947 -14.726 -6YC CAR C CR6 0 -40.556 50.947 -13.856 -6YC CAB C C 0 -41.007 50.863 -12.423 -6YC OAA O O 0 -40.209 51.164 -11.535 -6YC NAC N N 0 -42.298 50.561 -12.139 -6YC CAD C CH2 0 -43.260 49.908 -13.057 -6YC CAE C CH2 0 -43.507 48.463 -12.695 -6YC OAF O O2 0 -42.296 47.744 -12.794 -6YC CAG C CH3 0 -42.440 46.375 -12.446 -6YC CAH C CH2 0 -42.866 50.943 -10.825 -6YC CAI C CH1 0 -43.044 52.451 -10.665 -6YC CAQ C CH2 0 -43.423 52.811 -9.229 -6YC CAJ C CH2 0 -44.083 52.990 -11.647 -6YC CAK C CH2 0 -44.407 54.450 -11.392 -6YC CAL C CH2 0 -44.763 54.695 -9.937 -6YC NAM N NT 0 -43.700 54.243 -9.025 -6YC CAN C CH2 0 -42.511 55.094 -9.046 -6YC CAO C CSP 0 -41.669 54.946 -7.854 -6YC CAP C CSP 0 -40.937 54.865 -6.929 -6YC H1 H H 0 -39.265 49.399 -13.753 -6YC H2 H H 0 -37.833 48.546 -15.631 -6YC H3 H H 0 -37.134 48.687 -17.816 -6YC H4 H H 0 -38.005 50.335 -19.240 -6YC H5 H H 0 -39.572 51.832 -18.468 -6YC H6 H H 0 -41.007 52.689 -16.592 -6YC H7 H H 0 -41.715 52.559 -14.407 -6YC H8 H H 0 -42.930 49.949 -13.978 -6YC H9 H H 0 -44.113 50.394 -13.024 -6YC H10 H H 0 -44.173 48.077 -13.305 -6YC H11 H H 0 -43.858 48.403 -11.781 -6YC H12 H H 0 -41.584 45.927 -12.539 -6YC H13 H H 0 -43.090 45.957 -13.035 -6YC H14 H H 0 -42.743 46.304 -11.526 -6YC H15 H H 0 -42.275 50.614 -10.115 -6YC H16 H H 0 -43.740 50.512 -10.714 -6YC H17 H H 0 -42.183 52.887 -10.871 -6YC H18 H H 0 -44.212 52.304 -8.981 -6YC H19 H H 0 -42.706 52.535 -8.637 -6YC H20 H H 0 -44.894 52.463 -11.570 -6YC H21 H H 0 -43.748 52.889 -12.551 -6YC H22 H H 0 -45.153 54.715 -11.952 -6YC H23 H H 0 -43.644 54.997 -11.635 -6YC H24 H H 0 -45.584 54.218 -9.725 -6YC H25 H H 0 -44.927 55.644 -9.800 -6YC H27 H H 0 -42.785 56.037 -9.115 -6YC H28 H H 0 -41.974 54.896 -9.841 -6YC H29 H H 0 -40.295 54.833 -6.214 +6YC CAU C1 C CR16 0 -2.796 1.059 -0.870 +6YC CAV C2 C CR66 0 -3.654 1.834 -0.052 +6YC CBA C3 C CR16 0 -4.348 2.965 -0.543 +6YC CAZ C4 C CR16 0 -5.165 3.690 0.266 +6YC CAY C5 C CR16 0 -5.336 3.330 1.610 +6YC CAX C6 C CR16 0 -4.687 2.250 2.120 +6YC CAW C7 C CR66 0 -3.826 1.468 1.306 +6YC CAT C8 C CR16 0 -3.136 0.340 1.803 +6YC CAS C9 C CR16 0 -2.312 -0.392 1.001 +6YC CAR C10 C CR6 0 -2.136 -0.049 -0.382 +6YC CAB C11 C C 0 -1.227 -0.806 -1.328 +6YC OAA O1 O O 0 -1.595 -0.933 -2.496 +6YC NAC N1 N NH0 0 -0.173 -1.539 -0.849 +6YC CAD C12 C CH2 0 0.060 -2.920 -1.354 +6YC CAE C13 C CH2 0 -0.958 -3.923 -0.860 +6YC OAF O2 O O2 0 -0.997 -3.897 0.566 +6YC CAG C14 C CH3 0 -1.990 -4.678 1.220 +6YC CAH C15 C CH2 0 0.888 -0.963 0.050 +6YC CAI C16 C CH1 0 2.164 -0.427 -0.609 +6YC CAQ C17 C CH2 0 3.245 -0.014 0.429 +6YC CAJ C18 C CH2 0 1.932 0.721 -1.603 +6YC CAK C19 C CH2 0 3.199 1.324 -2.182 +6YC CAL C20 C CH2 0 4.230 1.665 -1.111 +6YC NAM N2 N N30 0 4.494 0.494 -0.207 +6YC CAN C21 C CH2 0 5.584 0.744 0.754 +6YC CAO C22 C CSP 0 5.395 1.806 1.762 +6YC CAP C23 C CSP 0 5.245 2.655 2.564 +6YC H1 H1 H H 0 -2.685 1.304 -1.769 +6YC H2 H2 H H 0 -4.242 3.218 -1.447 +6YC H3 H3 H H 0 -5.621 4.441 -0.080 +6YC H4 H4 H H 0 -5.906 3.840 2.164 +6YC H5 H5 H H 0 -4.809 2.016 3.026 +6YC H6 H6 H H 0 -3.247 0.091 2.707 +6YC H7 H7 H H 0 -1.869 -1.141 1.356 +6YC H8 H8 H H 0 0.039 -2.909 -2.329 +6YC H9 H9 H H 0 0.947 -3.224 -1.082 +6YC H10 H10 H H 0 -0.710 -4.821 -1.177 +6YC H11 H11 H H 0 -1.840 -3.692 -1.232 +6YC H12 H12 H H 0 -1.903 -4.570 2.178 +6YC H13 H13 H H 0 -1.873 -5.615 0.998 +6YC H14 H14 H H 0 -2.873 -4.382 0.949 +6YC H15 H15 H H 0 1.142 -1.659 0.696 +6YC H16 H16 H H 0 0.487 -0.232 0.561 +6YC H17 H17 H H 0 2.548 -1.155 -1.162 +6YC H18 H18 H H 0 3.458 -0.786 0.978 +6YC H19 H19 H H 0 2.878 0.669 1.015 +6YC H20 H20 H H 0 1.383 0.395 -2.333 +6YC H21 H21 H H 0 1.431 1.425 -1.160 +6YC H22 H22 H H 0 2.972 2.129 -2.673 +6YC H23 H23 H H 0 3.590 0.697 -2.811 +6YC H24 H24 H H 0 3.909 2.422 -0.584 +6YC H25 H25 H H 0 5.061 1.932 -1.545 +6YC H27 H27 H H 0 6.406 0.935 0.253 +6YC H28 H28 H H 0 5.787 -0.095 1.223 +6YC H29 H29 H H 0 5.123 3.343 3.212 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6YC CAU C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +6YC CAV C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,3|H<1>} +6YC CBA C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +6YC CAZ C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +6YC CAY C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +6YC CAX C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +6YC CAW C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{2|C<3>,4|H<1>} +6YC CAT C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +6YC CAS C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +6YC CAR C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CNO){1|H<1>,2|C<3>} +6YC CAB C(C[6a]C[6a]2)(NCC)(O) +6YC OAA O(CC[6a]N) +6YC NAC N(CC[6]HH)(CC[6a]O)(CCHH) +6YC CAD C(CHHO)(NCC)(H)2 +6YC CAE C(CHHN)(OC)(H)2 +6YC OAF O(CCHH)(CH3) +6YC CAG C(OC)(H)3 +6YC CAH C(C[6]C[6]2H)(NCC)(H)2 +6YC CAI C[6](C[6]C[6]HH)(C[6]N[6]HH)(CHHN)(H){2|C<4>,2|H<1>} +6YC CAQ C[6](C[6]C[6]CH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +6YC CAJ C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|N<3>,4|H<1>} +6YC CAK C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|H<1>,3|C<4>} +6YC CAL C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +6YC NAM N[6](C[6]C[6]HH)2(CCHH){2|C<4>,3|H<1>} +6YC CAN C(N[6]C[6]2)(CC)(H)2 +6YC CAO C(CN[6]HH)(CH) +6YC CAP C(CC)(H) +6YC H1 H(C[6a]C[6a,6a]C[6a]) +6YC H2 H(C[6a]C[6a,6a]C[6a]) +6YC H3 H(C[6a]C[6a]2) +6YC H4 H(C[6a]C[6a]2) +6YC H5 H(C[6a]C[6a,6a]C[6a]) +6YC H6 H(C[6a]C[6a,6a]C[6a]) +6YC H7 H(C[6a]C[6a]2) +6YC H8 H(CCHN) +6YC H9 H(CCHN) +6YC H10 H(CCHO) +6YC H11 H(CCHO) +6YC H12 H(CHHO) +6YC H13 H(CHHO) +6YC H14 H(CHHO) +6YC H15 H(CC[6]HN) +6YC H16 H(CC[6]HN) +6YC H17 H(C[6]C[6]2C) +6YC H18 H(C[6]C[6]N[6]H) +6YC H19 H(C[6]C[6]N[6]H) +6YC H20 H(C[6]C[6]2H) +6YC H21 H(C[6]C[6]2H) +6YC H22 H(C[6]C[6]2H) +6YC H23 H(C[6]C[6]2H) +6YC H24 H(C[6]C[6]N[6]H) +6YC H25 H(C[6]C[6]N[6]H) +6YC H27 H(CN[6]CH) +6YC H28 H(CN[6]CH) +6YC H29 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6YC CAY CAX DOUBLE y 1.358 0.0118 1.358 0.0118 -6YC CAZ CAY SINGLE y 1.402 0.0131 1.402 0.0131 -6YC CAX CAW SINGLE y 1.421 0.0157 1.421 0.0157 -6YC CBA CAZ DOUBLE y 1.358 0.0118 1.358 0.0118 -6YC CAW CAT DOUBLE y 1.413 0.0104 1.413 0.0104 -6YC CAV CAW SINGLE y 1.418 0.0100 1.418 0.0100 -6YC CAV CBA SINGLE y 1.415 0.0100 1.415 0.0100 -6YC CAT CAS SINGLE y 1.364 0.0100 1.364 0.0100 -6YC CAU CAV DOUBLE y 1.417 0.0129 1.417 0.0129 -6YC CAS CAR DOUBLE y 1.419 0.0100 1.419 0.0100 -6YC CAU CAR SINGLE y 1.376 0.0100 1.376 0.0100 -6YC CAR CAB SINGLE n 1.502 0.0101 1.502 0.0101 -6YC CAD CAE SINGLE n 1.509 0.0107 1.509 0.0107 -6YC NAC CAD SINGLE n 1.475 0.0100 1.475 0.0100 -6YC CAE OAF SINGLE n 1.408 0.0182 1.408 0.0182 -6YC OAF CAG SINGLE n 1.415 0.0200 1.415 0.0200 -6YC CAB NAC SINGLE n 1.347 0.0100 1.347 0.0100 -6YC CAB OAA DOUBLE n 1.230 0.0114 1.230 0.0114 -6YC NAC CAH SINGLE n 1.475 0.0100 1.475 0.0100 -6YC CAJ CAK SINGLE n 1.517 0.0103 1.517 0.0103 -6YC CAI CAJ SINGLE n 1.526 0.0112 1.526 0.0112 -6YC CAK CAL SINGLE n 1.514 0.0162 1.514 0.0162 -6YC CAH CAI SINGLE n 1.525 0.0100 1.525 0.0100 -6YC CAI CAQ SINGLE n 1.525 0.0100 1.525 0.0100 -6YC CAL NAM SINGLE n 1.466 0.0100 1.466 0.0100 -6YC CAQ NAM SINGLE n 1.466 0.0100 1.466 0.0100 -6YC NAM CAN SINGLE n 1.456 0.0100 1.456 0.0100 -6YC CAN CAO SINGLE n 1.466 0.0100 1.466 0.0100 -6YC CAO CAP TRIPLE n 1.177 0.0110 1.177 0.0110 -6YC CAU H1 SINGLE n 1.082 0.0130 0.942 0.0163 -6YC CBA H2 SINGLE n 1.082 0.0130 0.944 0.0192 -6YC CAZ H3 SINGLE n 1.082 0.0130 0.944 0.0184 -6YC CAY H4 SINGLE n 1.082 0.0130 0.944 0.0184 -6YC CAX H5 SINGLE n 1.082 0.0130 0.944 0.0192 -6YC CAT H6 SINGLE n 1.082 0.0130 0.944 0.0160 -6YC CAS H7 SINGLE n 1.082 0.0130 0.944 0.0200 -6YC CAD H8 SINGLE n 1.089 0.0100 0.982 0.0152 -6YC CAD H9 SINGLE n 1.089 0.0100 0.982 0.0152 -6YC CAE H10 SINGLE n 1.089 0.0100 0.981 0.0174 -6YC CAE H11 SINGLE n 1.089 0.0100 0.981 0.0174 -6YC CAG H12 SINGLE n 1.089 0.0100 0.971 0.0146 -6YC CAG H13 SINGLE n 1.089 0.0100 0.971 0.0146 -6YC CAG H14 SINGLE n 1.089 0.0100 0.971 0.0146 -6YC CAH H15 SINGLE n 1.089 0.0100 0.981 0.0200 -6YC CAH H16 SINGLE n 1.089 0.0100 0.981 0.0200 -6YC CAI H17 SINGLE n 1.089 0.0100 0.988 0.0159 -6YC CAQ H18 SINGLE n 1.089 0.0100 0.970 0.0100 -6YC CAQ H19 SINGLE n 1.089 0.0100 0.970 0.0100 -6YC CAJ H20 SINGLE n 1.089 0.0100 0.970 0.0100 -6YC CAJ H21 SINGLE n 1.089 0.0100 0.970 0.0100 -6YC CAK H22 SINGLE n 1.089 0.0100 0.970 0.0100 -6YC CAK H23 SINGLE n 1.089 0.0100 0.970 0.0100 -6YC CAL H24 SINGLE n 1.089 0.0100 0.973 0.0129 -6YC CAL H25 SINGLE n 1.089 0.0100 0.973 0.0129 -6YC CAN H27 SINGLE n 1.089 0.0100 0.984 0.0200 -6YC CAN H28 SINGLE n 1.089 0.0100 0.984 0.0200 -6YC CAP H29 SINGLE n 1.048 0.0100 0.950 0.0200 +6YC CAY CAX DOUBLE y 1.359 0.0134 1.359 0.0134 +6YC CAZ CAY SINGLE y 1.402 0.0144 1.402 0.0144 +6YC CAX CAW SINGLE y 1.421 0.0179 1.421 0.0179 +6YC CBA CAZ DOUBLE y 1.359 0.0134 1.359 0.0134 +6YC CAW CAT DOUBLE y 1.413 0.0105 1.413 0.0105 +6YC CAV CAW SINGLE y 1.418 0.0100 1.418 0.0100 +6YC CAV CBA SINGLE y 1.415 0.0100 1.415 0.0100 +6YC CAT CAS SINGLE y 1.363 0.0100 1.363 0.0100 +6YC CAU CAV DOUBLE y 1.416 0.0100 1.416 0.0100 +6YC CAS CAR DOUBLE y 1.422 0.0200 1.422 0.0200 +6YC CAU CAR SINGLE y 1.375 0.0100 1.375 0.0100 +6YC CAR CAB SINGLE n 1.505 0.0100 1.505 0.0100 +6YC CAD CAE SINGLE n 1.506 0.0200 1.506 0.0200 +6YC NAC CAD SINGLE n 1.476 0.0100 1.476 0.0100 +6YC CAE OAF SINGLE n 1.409 0.0191 1.409 0.0191 +6YC OAF CAG SINGLE n 1.413 0.0146 1.413 0.0146 +6YC CAB NAC SINGLE n 1.355 0.0103 1.355 0.0103 +6YC CAB OAA DOUBLE n 1.228 0.0100 1.228 0.0100 +6YC NAC CAH SINGLE n 1.474 0.0153 1.474 0.0153 +6YC CAJ CAK SINGLE n 1.512 0.0106 1.512 0.0106 +6YC CAI CAJ SINGLE n 1.526 0.0109 1.526 0.0109 +6YC CAK CAL SINGLE n 1.519 0.0124 1.519 0.0124 +6YC CAH CAI SINGLE n 1.524 0.0100 1.524 0.0100 +6YC CAI CAQ SINGLE n 1.520 0.0200 1.520 0.0200 +6YC CAL NAM SINGLE n 1.463 0.0169 1.463 0.0169 +6YC CAQ NAM SINGLE n 1.465 0.0134 1.465 0.0134 +6YC NAM CAN SINGLE n 1.462 0.0100 1.462 0.0100 +6YC CAN CAO SINGLE n 1.471 0.0141 1.471 0.0141 +6YC CAO CAP TRIPLE n 1.177 0.0139 1.177 0.0139 +6YC CAU H1 SINGLE n 1.085 0.0150 0.939 0.0200 +6YC CBA H2 SINGLE n 1.085 0.0150 0.944 0.0200 +6YC CAZ H3 SINGLE n 1.085 0.0150 0.944 0.0200 +6YC CAY H4 SINGLE n 1.085 0.0150 0.944 0.0200 +6YC CAX H5 SINGLE n 1.085 0.0150 0.944 0.0200 +6YC CAT H6 SINGLE n 1.085 0.0150 0.944 0.0171 +6YC CAS H7 SINGLE n 1.085 0.0150 0.940 0.0163 +6YC CAD H8 SINGLE n 1.092 0.0100 0.976 0.0101 +6YC CAD H9 SINGLE n 1.092 0.0100 0.976 0.0101 +6YC CAE H10 SINGLE n 1.092 0.0100 0.982 0.0191 +6YC CAE H11 SINGLE n 1.092 0.0100 0.982 0.0191 +6YC CAG H12 SINGLE n 1.092 0.0100 0.968 0.0164 +6YC CAG H13 SINGLE n 1.092 0.0100 0.968 0.0164 +6YC CAG H14 SINGLE n 1.092 0.0100 0.968 0.0164 +6YC CAH H15 SINGLE n 1.092 0.0100 0.980 0.0183 +6YC CAH H16 SINGLE n 1.092 0.0100 0.980 0.0183 +6YC CAI H17 SINGLE n 1.092 0.0100 0.991 0.0139 +6YC CAQ H18 SINGLE n 1.092 0.0100 0.970 0.0100 +6YC CAQ H19 SINGLE n 1.092 0.0100 0.970 0.0100 +6YC CAJ H20 SINGLE n 1.092 0.0100 0.970 0.0100 +6YC CAJ H21 SINGLE n 1.092 0.0100 0.970 0.0100 +6YC CAK H22 SINGLE n 1.092 0.0100 0.970 0.0100 +6YC CAK H23 SINGLE n 1.092 0.0100 0.970 0.0100 +6YC CAL H24 SINGLE n 1.092 0.0100 0.973 0.0187 +6YC CAL H25 SINGLE n 1.092 0.0100 0.973 0.0187 +6YC CAN H27 SINGLE n 1.092 0.0100 0.981 0.0158 +6YC CAN H28 SINGLE n 1.092 0.0100 0.981 0.0158 +6YC CAP H29 SINGLE n 1.044 0.0220 0.953 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -150,108 +211,109 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6YC CAV CAU CAR 121.295 1.50 -6YC CAV CAU H1 119.179 1.50 -6YC CAR CAU H1 119.526 1.50 -6YC CAW CAV CBA 118.775 1.50 -6YC CAW CAV CAU 118.680 1.50 -6YC CBA CAV CAU 122.545 1.50 -6YC CAZ CBA CAV 120.911 1.50 -6YC CAZ CBA H2 119.659 1.50 -6YC CAV CBA H2 119.431 1.50 -6YC CAY CAZ CBA 120.314 1.50 -6YC CAY CAZ H3 119.815 1.50 -6YC CBA CAZ H3 119.871 1.50 -6YC CAX CAY CAZ 120.314 1.50 -6YC CAX CAY H4 119.871 1.50 -6YC CAZ CAY H4 119.815 1.50 -6YC CAY CAX CAW 120.911 1.50 -6YC CAY CAX H5 119.659 1.50 -6YC CAW CAX H5 119.431 1.50 -6YC CAX CAW CAT 122.354 1.50 -6YC CAX CAW CAV 118.775 1.50 -6YC CAT CAW CAV 118.872 1.50 -6YC CAW CAT CAS 121.002 1.50 -6YC CAW CAT H6 119.411 1.50 -6YC CAS CAT H6 119.587 1.50 -6YC CAT CAS CAR 120.601 1.50 -6YC CAT CAS H7 119.717 1.50 -6YC CAR CAS H7 119.682 1.50 -6YC CAS CAR CAU 119.550 1.50 -6YC CAS CAR CAB 121.184 2.89 -6YC CAU CAR CAB 119.266 2.10 -6YC CAR CAB NAC 118.146 1.50 -6YC CAR CAB OAA 120.431 1.50 -6YC NAC CAB OAA 121.423 1.50 -6YC CAD NAC CAB 121.571 3.00 -6YC CAD NAC CAH 116.858 2.02 -6YC CAB NAC CAH 121.571 3.00 -6YC CAE CAD NAC 111.308 2.28 -6YC CAE CAD H8 108.839 1.50 -6YC CAE CAD H9 108.839 1.50 -6YC NAC CAD H8 108.766 1.50 -6YC NAC CAD H9 108.766 1.50 -6YC H8 CAD H9 107.851 1.50 -6YC CAD CAE OAF 109.114 1.50 -6YC CAD CAE H10 109.902 1.50 -6YC CAD CAE H11 109.902 1.50 -6YC OAF CAE H10 109.805 1.50 -6YC OAF CAE H11 109.805 1.50 -6YC H10 CAE H11 108.313 1.50 -6YC CAE OAF CAG 112.210 1.50 -6YC OAF CAG H12 109.470 1.50 -6YC OAF CAG H13 109.470 1.50 -6YC OAF CAG H14 109.470 1.50 -6YC H12 CAG H13 109.532 1.53 -6YC H12 CAG H14 109.532 1.53 -6YC H13 CAG H14 109.532 1.53 -6YC NAC CAH CAI 112.102 2.36 -6YC NAC CAH H15 108.674 1.50 -6YC NAC CAH H16 108.674 1.50 -6YC CAI CAH H15 109.001 1.50 -6YC CAI CAH H16 109.001 1.50 -6YC H15 CAH H16 108.302 1.50 -6YC CAJ CAI CAH 111.055 1.50 -6YC CAJ CAI CAQ 109.880 1.50 -6YC CAJ CAI H17 107.583 1.50 -6YC CAH CAI CAQ 111.213 1.50 -6YC CAH CAI H17 108.010 1.50 -6YC CAQ CAI H17 107.832 1.50 -6YC CAI CAQ NAM 112.201 1.50 -6YC CAI CAQ H18 109.290 1.50 -6YC CAI CAQ H19 109.290 1.50 -6YC NAM CAQ H18 109.328 1.50 -6YC NAM CAQ H19 109.328 1.50 -6YC H18 CAQ H19 107.931 1.50 -6YC CAK CAJ CAI 112.072 1.50 -6YC CAK CAJ H20 109.433 1.50 -6YC CAK CAJ H21 109.433 1.50 -6YC CAI CAJ H20 109.162 1.50 -6YC CAI CAJ H21 109.162 1.50 -6YC H20 CAJ H21 107.919 1.50 -6YC CAJ CAK CAL 111.801 1.55 -6YC CAJ CAK H22 109.500 1.50 -6YC CAJ CAK H23 109.500 1.50 -6YC CAL CAK H22 109.380 1.50 -6YC CAL CAK H23 109.380 1.50 -6YC H22 CAK H23 108.022 1.50 -6YC CAK CAL NAM 111.218 1.50 -6YC CAK CAL H24 109.566 1.50 -6YC CAK CAL H25 109.566 1.50 -6YC NAM CAL H24 109.353 1.50 -6YC NAM CAL H25 109.353 1.50 -6YC H24 CAL H25 108.159 1.50 -6YC CAL NAM CAQ 109.128 1.50 -6YC CAL NAM CAN 111.908 1.50 -6YC CAQ NAM CAN 111.908 1.50 -6YC NAM CAN CAO 112.841 1.88 -6YC NAM CAN H27 109.332 1.50 -6YC NAM CAN H28 109.332 1.50 -6YC CAO CAN H27 108.990 1.50 -6YC CAO CAN H28 108.990 1.50 -6YC H27 CAN H28 107.179 1.50 -6YC CAN CAO CAP 178.633 1.50 -6YC CAO CAP H29 179.497 1.50 +6YC CAV CAU CAR 121.244 1.50 +6YC CAV CAU H1 119.228 1.50 +6YC CAR CAU H1 119.528 1.50 +6YC CAW CAV CBA 118.817 1.50 +6YC CAW CAV CAU 118.720 1.50 +6YC CBA CAV CAU 122.464 1.50 +6YC CAZ CBA CAV 120.878 1.50 +6YC CAZ CBA H2 119.679 1.50 +6YC CAV CBA H2 119.443 1.50 +6YC CAY CAZ CBA 120.306 1.50 +6YC CAY CAZ H3 119.832 1.50 +6YC CBA CAZ H3 119.862 1.50 +6YC CAX CAY CAZ 120.306 1.50 +6YC CAX CAY H4 119.862 1.50 +6YC CAZ CAY H4 119.832 1.50 +6YC CAY CAX CAW 120.878 1.50 +6YC CAY CAX H5 119.679 1.50 +6YC CAW CAX H5 119.443 1.50 +6YC CAX CAW CAT 122.273 1.51 +6YC CAX CAW CAV 118.817 1.50 +6YC CAT CAW CAV 118.910 1.50 +6YC CAW CAT CAS 121.033 1.50 +6YC CAW CAT H6 119.398 1.50 +6YC CAS CAT H6 119.564 1.50 +6YC CAT CAS CAR 120.461 1.50 +6YC CAT CAS H7 119.688 1.50 +6YC CAR CAS H7 119.851 1.50 +6YC CAS CAR CAU 119.636 1.50 +6YC CAS CAR CAB 120.656 3.00 +6YC CAU CAR CAB 119.708 3.00 +6YC CAR CAB NAC 118.176 1.50 +6YC CAR CAB OAA 120.405 1.80 +6YC NAC CAB OAA 121.418 1.50 +6YC CAD NAC CAB 121.652 3.00 +6YC CAD NAC CAH 117.228 3.00 +6YC CAB NAC CAH 121.120 3.00 +6YC CAE CAD NAC 111.258 3.00 +6YC CAE CAD H8 108.792 1.50 +6YC CAE CAD H9 108.792 1.50 +6YC NAC CAD H8 108.828 1.50 +6YC NAC CAD H9 108.828 1.50 +6YC H8 CAD H9 107.982 1.50 +6YC CAD CAE OAF 109.219 3.00 +6YC CAD CAE H10 109.699 3.00 +6YC CAD CAE H11 109.699 3.00 +6YC OAF CAE H10 109.839 1.50 +6YC OAF CAE H11 109.839 1.50 +6YC H10 CAE H11 108.300 2.14 +6YC CAE OAF CAG 112.252 2.39 +6YC OAF CAG H12 109.428 1.50 +6YC OAF CAG H13 109.428 1.50 +6YC OAF CAG H14 109.428 1.50 +6YC H12 CAG H13 109.526 2.98 +6YC H12 CAG H14 109.526 2.98 +6YC H13 CAG H14 109.526 2.98 +6YC NAC CAH CAI 112.240 3.00 +6YC NAC CAH H15 108.425 1.50 +6YC NAC CAH H16 108.425 1.50 +6YC CAI CAH H15 109.139 1.50 +6YC CAI CAH H16 109.139 1.50 +6YC H15 CAH H16 108.257 1.50 +6YC CAJ CAI CAH 111.204 2.78 +6YC CAJ CAI CAQ 109.551 1.83 +6YC CAJ CAI H17 104.252 3.00 +6YC CAH CAI CAQ 111.742 3.00 +6YC CAH CAI H17 107.864 1.50 +6YC CAQ CAI H17 107.517 1.50 +6YC CAI CAQ NAM 112.251 1.50 +6YC CAI CAQ H18 109.285 1.50 +6YC CAI CAQ H19 109.285 1.50 +6YC NAM CAQ H18 109.328 1.50 +6YC NAM CAQ H19 109.328 1.50 +6YC H18 CAQ H19 107.940 1.50 +6YC CAK CAJ CAI 113.257 3.00 +6YC CAK CAJ H20 109.443 1.50 +6YC CAK CAJ H21 109.443 1.50 +6YC CAI CAJ H20 109.469 1.50 +6YC CAI CAJ H21 109.469 1.50 +6YC H20 CAJ H21 107.916 1.50 +6YC CAJ CAK CAL 111.768 3.00 +6YC CAJ CAK H22 109.441 1.50 +6YC CAJ CAK H23 109.441 1.50 +6YC CAL CAK H22 109.342 1.50 +6YC CAL CAK H23 109.342 1.50 +6YC H22 CAK H23 107.996 1.76 +6YC CAK CAL NAM 111.067 1.50 +6YC CAK CAL H24 109.570 1.50 +6YC CAK CAL H25 109.570 1.50 +6YC NAM CAL H24 109.222 1.50 +6YC NAM CAL H25 109.222 1.50 +6YC H24 CAL H25 108.220 1.50 +6YC CAL NAM CAQ 110.062 1.50 +6YC CAL NAM CAN 111.033 1.50 +6YC CAQ NAM CAN 111.657 1.50 +6YC NAM CAN CAO 113.047 3.00 +6YC NAM CAN H27 108.946 1.50 +6YC NAM CAN H28 108.946 1.50 +6YC CAO CAN H27 109.072 1.50 +6YC CAO CAN H28 109.072 1.50 +6YC H27 CAN H28 107.109 3.00 +6YC CAN CAO CAP 180.000 3.00 +6YC CAO CAP H29 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -262,34 +324,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6YC const_sp2_sp2_1 CAR CAU CAV CAW 0.000 5.0 2 -6YC const_43 CAB CAR CAU CAV 180.000 10.0 2 -6YC sp2_sp2_7 OAA CAB NAC CAD 0.000 5.0 2 -6YC sp2_sp3_2 CAB NAC CAD CAE 120.000 10.0 6 -6YC sp2_sp3_8 CAD NAC CAH CAI 120.000 10.0 6 -6YC sp3_sp3_40 NAC CAD CAE OAF 180.000 10.0 3 -6YC sp3_sp3_49 CAD CAE OAF CAG 180.000 10.0 3 -6YC sp3_sp3_52 H12 CAG OAF CAE 180.000 10.0 3 -6YC sp3_sp3_55 NAC CAH CAI CAJ 180.000 10.0 3 -6YC sp3_sp3_67 CAH CAI CAQ NAM 60.000 10.0 3 -6YC sp3_sp3_4 CAH CAI CAJ CAK -60.000 10.0 3 -6YC sp3_sp3_35 CAI CAQ NAM CAN 180.000 10.0 3 -6YC const_37 CAW CAV CBA CAZ 0.000 10.0 2 -6YC const_sp2_sp2_5 CBA CAV CAW CAX 0.000 5.0 2 -6YC sp3_sp3_10 CAI CAJ CAK CAL -60.000 10.0 3 -6YC sp3_sp3_19 CAJ CAK CAL NAM 60.000 10.0 3 -6YC sp3_sp3_29 CAK CAL NAM CAN 60.000 10.0 3 -6YC sp3_sp3_73 CAO CAN NAM CAL 180.000 10.0 3 -6YC sp3_sp3_79 CAP CAO CAN NAM 180.000 10.0 3 -6YC other_tor_1 CAN CAO CAP H29 180.000 10.0 1 -6YC const_33 CAY CAZ CBA CAV 0.000 10.0 2 -6YC const_29 CAX CAY CAZ CBA 0.000 10.0 2 -6YC const_25 CAW CAX CAY CAZ 0.000 10.0 2 -6YC const_23 CAT CAW CAX CAY 180.000 10.0 2 -6YC const_10 CAS CAT CAW CAX 180.000 10.0 2 -6YC const_13 CAR CAS CAT CAW 0.000 10.0 2 -6YC const_19 CAB CAR CAS CAT 180.000 10.0 2 -6YC sp2_sp2_1 NAC CAB CAR CAS 180.000 5.0 2 +6YC const_0 CAR CAU CAV CAW 0.000 0.0 1 +6YC const_1 CAB CAR CAU CAV 180.000 0.0 1 +6YC sp2_sp2_1 OAA CAB NAC CAD 0.000 5.0 2 +6YC sp2_sp3_1 CAB NAC CAD CAE 120.000 20.0 6 +6YC sp2_sp3_2 CAD NAC CAH CAI 120.000 20.0 6 +6YC sp3_sp3_1 NAC CAD CAE OAF 180.000 10.0 3 +6YC sp3_sp3_2 CAD CAE OAF CAG 180.000 10.0 3 +6YC sp3_sp3_3 H12 CAG OAF CAE 180.000 10.0 3 +6YC sp3_sp3_4 NAC CAH CAI CAJ 180.000 10.0 3 +6YC sp3_sp3_5 CAH CAI CAQ NAM 60.000 10.0 3 +6YC sp3_sp3_6 CAH CAI CAJ CAK -60.000 10.0 3 +6YC sp3_sp3_7 CAI CAQ NAM CAN 180.000 10.0 3 +6YC const_2 CAW CAV CBA CAZ 0.000 0.0 1 +6YC const_3 CBA CAV CAW CAX 0.000 0.0 1 +6YC sp3_sp3_8 CAI CAJ CAK CAL -60.000 10.0 3 +6YC sp3_sp3_9 CAJ CAK CAL NAM 60.000 10.0 3 +6YC sp3_sp3_10 CAK CAL NAM CAN 60.000 10.0 3 +6YC sp3_sp3_11 CAO CAN NAM CAL 180.000 10.0 3 +6YC const_4 CAY CAZ CBA CAV 0.000 0.0 1 +6YC const_5 CAX CAY CAZ CBA 0.000 0.0 1 +6YC const_6 CAW CAX CAY CAZ 0.000 0.0 1 +6YC const_7 CAT CAW CAX CAY 180.000 0.0 1 +6YC const_8 CAS CAT CAW CAX 180.000 0.0 1 +6YC const_9 CAR CAS CAT CAW 0.000 0.0 1 +6YC const_10 CAB CAR CAS CAT 180.000 0.0 1 +6YC sp2_sp2_2 NAC CAB CAR CAS 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -298,57 +359,90 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -6YC chir_1 CAI CAH CAQ CAJ positive -6YC chir_2 NAM CAN CAQ CAL positive +6YC chir_1 CAI CAH CAQ CAJ positive +6YC chir_2 NAM CAN CAQ CAL both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -6YC plan-1 CAB 0.020 -6YC plan-1 CAR 0.020 -6YC plan-1 CAS 0.020 -6YC plan-1 CAT 0.020 -6YC plan-1 CAU 0.020 -6YC plan-1 CAV 0.020 -6YC plan-1 CAW 0.020 -6YC plan-1 CAX 0.020 -6YC plan-1 CAY 0.020 -6YC plan-1 CAZ 0.020 -6YC plan-1 CBA 0.020 -6YC plan-1 H1 0.020 -6YC plan-1 H2 0.020 -6YC plan-1 H3 0.020 -6YC plan-1 H4 0.020 -6YC plan-1 H5 0.020 -6YC plan-1 H6 0.020 -6YC plan-1 H7 0.020 -6YC plan-2 CAB 0.020 -6YC plan-2 CAR 0.020 -6YC plan-2 NAC 0.020 -6YC plan-2 OAA 0.020 -6YC plan-3 CAB 0.020 -6YC plan-3 CAD 0.020 -6YC plan-3 CAH 0.020 -6YC plan-3 NAC 0.020 +6YC plan-1 CAB 0.020 +6YC plan-1 CAR 0.020 +6YC plan-1 CAS 0.020 +6YC plan-1 CAT 0.020 +6YC plan-1 CAU 0.020 +6YC plan-1 CAV 0.020 +6YC plan-1 CAW 0.020 +6YC plan-1 CAX 0.020 +6YC plan-1 CBA 0.020 +6YC plan-1 H1 0.020 +6YC plan-1 H6 0.020 +6YC plan-1 H7 0.020 +6YC plan-2 CAT 0.020 +6YC plan-2 CAU 0.020 +6YC plan-2 CAV 0.020 +6YC plan-2 CAW 0.020 +6YC plan-2 CAX 0.020 +6YC plan-2 CAY 0.020 +6YC plan-2 CAZ 0.020 +6YC plan-2 CBA 0.020 +6YC plan-2 H2 0.020 +6YC plan-2 H3 0.020 +6YC plan-2 H4 0.020 +6YC plan-2 H5 0.020 +6YC plan-3 CAB 0.020 +6YC plan-3 CAR 0.020 +6YC plan-3 NAC 0.020 +6YC plan-3 OAA 0.020 +6YC plan-4 CAB 0.020 +6YC plan-4 CAD 0.020 +6YC plan-4 CAH 0.020 +6YC plan-4 NAC 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6YC ring-1 CAU YES +6YC ring-1 CAV YES +6YC ring-1 CAW YES +6YC ring-1 CAT YES +6YC ring-1 CAS YES +6YC ring-1 CAR YES +6YC ring-2 CAI NO +6YC ring-2 CAQ NO +6YC ring-2 CAJ NO +6YC ring-2 CAK NO +6YC ring-2 CAL NO +6YC ring-2 NAM NO +6YC ring-3 CAV YES +6YC ring-3 CBA YES +6YC ring-3 CAZ YES +6YC ring-3 CAY YES +6YC ring-3 CAX YES +6YC ring-3 CAW YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -6YC InChI InChI 1.03 InChI=1S/C23H28N2O2/c1-3-12-24-13-6-7-19(17-24)18-25(14-15-27-2)23(26)22-11-10-20-8-4-5-9-21(20)16-22/h1,4-5,8-11,16,19H,6-7,12-15,17-18H2,2H3/t19-/m0/s1 -6YC InChIKey InChI 1.03 FTXYXGOUTSVXAQ-IBGZPJMESA-N -6YC SMILES_CANONICAL CACTVS 3.385 COCCN(C[C@H]1CCCN(CC#C)C1)C(=O)c2ccc3ccccc3c2 -6YC SMILES CACTVS 3.385 COCCN(C[CH]1CCCN(CC#C)C1)C(=O)c2ccc3ccccc3c2 -6YC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 COCCN(C[C@H]1CCCN(C1)CC#C)C(=O)c2ccc3ccccc3c2 -6YC SMILES "OpenEye OEToolkits" 2.0.5 COCCN(CC1CCCN(C1)CC#C)C(=O)c2ccc3ccccc3c2 +6YC InChI InChI 1.03 "InChI=1S/C23H28N2O2/c1-3-12-24-13-6-7-19(17-24)18-25(14-15-27-2)23(26)22-11-10-20-8-4-5-9-21(20)16-22/h1,4-5,8-11,16,19H,6-7,12-15,17-18H2,2H3/t19-/m0/s1" +6YC InChIKey InChI 1.03 FTXYXGOUTSVXAQ-IBGZPJMESA-N +6YC SMILES_CANONICAL CACTVS 3.385 "COCCN(C[C@H]1CCCN(CC#C)C1)C(=O)c2ccc3ccccc3c2" +6YC SMILES CACTVS 3.385 "COCCN(C[CH]1CCCN(CC#C)C1)C(=O)c2ccc3ccccc3c2" +6YC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "COCCN(C[C@H]1CCCN(C1)CC#C)C(=O)c2ccc3ccccc3c2" +6YC SMILES "OpenEye OEToolkits" 2.0.5 "COCCN(CC1CCCN(C1)CC#C)C(=O)c2ccc3ccccc3c2" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6YC acedrg 243 "dictionary generator" -6YC acedrg_database 11 "data source" -6YC rdkit 2017.03.2 "Chemoinformatics tool" -6YC refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6YC acedrg 326 "dictionary generator" +6YC acedrg_database 12 "data source" +6YC rdkit 2023.03.3 "Chemoinformatics tool" +6YC servalcat 0.4.120 'optimization tool' diff --git a/6/6YF.cif b/6/6YF.cif index 0e035fd47..2a31e8c51 100644 --- a/6/6YF.cif +++ b/6/6YF.cif @@ -7,110 +7,156 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6YF 6YF N-[4-(3-chloranyl-4-cyano-phenoxy)-3,5-dimethoxy-phenyl]-1,1,1-tris(fluoranyl)methanesulfonamide NON-POLYMER 40 28 . +6YF 6YF "N-[4-(3-chloranyl-4-cyano-phenoxy)-3,5-dimethoxy-phenyl]-1,1,1-tris(fluoranyl)methanesulfonamide" NON-POLYMER 40 28 . data_comp_6YF loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6YF C1 C CH3 0 5.731 22.226 3.692 -6YF O2 O O2 0 6.348 20.982 4.039 -6YF C3 C CR6 0 6.874 20.115 3.110 -6YF C4 C CR16 0 8.048 19.397 3.358 -6YF C5 C CR6 0 8.536 18.478 2.428 -6YF N6 N NH1 0 9.758 17.778 2.709 -6YF S7 S S3 0 10.306 16.429 1.953 -6YF O8 O O 0 9.348 15.393 2.157 -6YF O9 O O 0 10.685 16.793 0.628 -6YF C10 C CT 0 11.796 15.907 2.772 -6YF F11 F F 0 11.556 15.618 4.040 -6YF F12 F F 0 12.296 14.830 2.190 -6YF F13 F F 0 12.711 16.861 2.731 -6YF C14 C CR16 0 7.835 18.264 1.243 -6YF C15 C CR6 0 6.646 18.952 0.995 -6YF O16 O O2 0 5.897 18.817 -0.145 -6YF C17 C CH3 0 5.960 17.602 -0.892 -6YF C18 C CR6 0 6.158 19.862 1.934 -6YF O19 O O2 0 4.994 20.549 1.641 -6YF C20 C CR6 0 3.711 20.022 1.533 -6YF C21 C CR16 0 3.339 18.795 2.054 -6YF C22 C CR16 0 2.040 18.350 1.893 -6YF C23 C CR6 0 1.110 19.132 1.207 -6YF C24 C CSP 0 -0.244 18.650 1.049 -6YF N25 N NSP 0 -1.304 18.224 0.925 -6YF C26 C CR6 0 1.499 20.369 0.684 -6YF CL CL CL 0 0.387 21.389 -0.180 -6YF C28 C CR16 0 2.802 20.807 0.850 -6YF H11C H H 0 4.770 22.098 3.610 -6YF H12C H H 0 6.091 22.559 2.854 -6YF H13C H H 0 5.904 22.874 4.394 -6YF H4 H H 0 8.517 19.538 4.156 -6YF H6 H H 0 10.254 18.097 3.340 -6YF H14 H H 0 8.160 17.655 0.612 -6YF H171 H H 0 5.876 16.842 -0.292 -6YF H172 H H 0 6.810 17.555 -1.358 -6YF H173 H H 0 5.236 17.584 -1.539 -6YF H21 H H 0 3.962 18.263 2.518 -6YF H22 H H 0 1.786 17.516 2.248 -6YF H28 H H 0 3.068 21.636 0.501 +6YF C1 C1 C CH3 0 1.172 -1.424 3.265 +6YF O2 O2 O O 0 0.237 -1.194 2.203 +6YF C3 C3 C CR6 0 0.626 -0.799 0.944 +6YF C4 C4 C CR16 0 1.932 -0.534 0.525 +6YF C5 C5 C CR6 0 2.203 -0.170 -0.780 +6YF N6 N6 N NH1 0 3.559 0.112 -1.123 +6YF S7 S7 S S3 0 4.236 0.755 -2.460 +6YF O8 O8 O O 0 5.625 0.959 -2.252 +6YF O9 O9 O O 0 3.804 0.070 -3.625 +6YF C10 C10 C CT 0 3.563 2.431 -2.634 +6YF F11 F11 F F 0 4.436 3.222 -3.235 +6YF F12 F12 F F 0 3.286 2.944 -1.447 +6YF F13 F13 F F 0 2.452 2.416 -3.350 +6YF C14 C14 C CR16 0 1.171 -0.121 -1.697 +6YF C15 C15 C CR6 0 -0.138 -0.412 -1.311 +6YF O16 O16 O O 0 -1.265 -0.399 -2.098 +6YF C17 C17 C CH3 0 -1.218 -0.088 -3.497 +6YF C18 C18 C CR6 0 -0.397 -0.797 -0.002 +6YF O19 O19 O O 0 -1.727 -1.022 0.347 +6YF C20 C20 C CR6 0 -2.483 -0.566 1.439 +6YF C21 C21 C CR16 0 -3.617 -1.285 1.758 +6YF C22 C22 C CR16 0 -4.423 -0.870 2.798 +6YF C23 C23 C CR6 0 -4.140 0.306 3.484 +6YF C24 C24 C CSP 0 -5.000 0.736 4.561 +6YF N25 N25 N NSP 0 -5.680 1.079 5.414 +6YF C26 C26 C CR6 0 -3.023 1.056 3.119 +6YF CL CL CL CL 0 -2.611 2.534 3.934 +6YF C28 C28 C CR16 0 -2.218 0.637 2.080 +6YF H11C H11C H H 0 1.799 -2.117 3.004 +6YF H12C H12C H H 0 0.691 -1.708 4.060 +6YF H13C H13C H H 0 1.655 -0.603 3.457 +6YF H4 H4 H H 0 2.638 -0.563 1.140 +6YF H6 H6 H H 0 4.158 -0.088 -0.544 +6YF H14 H14 H H 0 1.358 0.118 -2.583 +6YF H171 H171 H H 0 -0.873 0.812 -3.619 +6YF H172 H172 H H 0 -2.114 -0.142 -3.868 +6YF H173 H173 H H 0 -0.642 -0.723 -3.953 +6YF H21 H21 H H 0 -3.809 -2.091 1.306 +6YF H22 H22 H H 0 -5.176 -1.386 3.035 +6YF H28 H28 H H 0 -1.462 1.141 1.849 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6YF C1 C(OC[6a])(H)3 +6YF O2 O(C[6a]C[6a]2)(CH3) +6YF C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|N<3>,1|O<2>} +6YF C4 C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +6YF C5 C[6a](C[6a]C[6a]H)2(NHS){1|C<3>,2|O<2>} +6YF N6 N(C[6a]C[6a]2)(SCOO)(H) +6YF S7 S(NC[6a]H)(CF3)(O)2 +6YF O8 O(SCNO) +6YF O9 O(SCNO) +6YF C10 C(SNOO)(F)3 +6YF F11 F(CFFS) +6YF F12 F(CFFS) +6YF F13 F(CFFS) +6YF C14 C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +6YF C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|N<3>,1|O<2>} +6YF O16 O(C[6a]C[6a]2)(CH3) +6YF C17 C(OC[6a])(H)3 +6YF C18 C[6a](C[6a]C[6a]O)2(OC[6a]){1|C<3>,2|H<1>} +6YF O19 O(C[6a]C[6a]2)2 +6YF C20 C[6a](C[6a]C[6a]H)2(OC[6a]){1|Cl<1>,1|C<3>,1|H<1>} +6YF C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +6YF C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|O<2>} +6YF C23 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +6YF C24 C(C[6a]C[6a]2)(N) +6YF N25 N(CC[6a]) +6YF C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(Cl){1|C<3>,1|H<1>,1|O<2>} +6YF CL Cl(C[6a]C[6a]2) +6YF C28 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +6YF H11C H(CHHO) +6YF H12C H(CHHO) +6YF H13C H(CHHO) +6YF H4 H(C[6a]C[6a]2) +6YF H6 H(NC[6a]S) +6YF H14 H(C[6a]C[6a]2) +6YF H171 H(CHHO) +6YF H172 H(CHHO) +6YF H173 H(CHHO) +6YF H21 H(C[6a]C[6a]2) +6YF H22 H(C[6a]C[6a]2) +6YF H28 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6YF C1 O2 SINGLE n 1.424 0.0117 1.424 0.0117 -6YF O2 C3 SINGLE n 1.365 0.0100 1.365 0.0100 -6YF C3 C4 DOUBLE y 1.391 0.0100 1.391 0.0100 -6YF C3 C18 SINGLE y 1.387 0.0100 1.387 0.0100 -6YF C4 C5 SINGLE y 1.389 0.0122 1.389 0.0122 -6YF C5 N6 SINGLE n 1.422 0.0171 1.422 0.0171 -6YF C5 C14 DOUBLE y 1.389 0.0122 1.389 0.0122 -6YF N6 S7 SINGLE n 1.632 0.0162 1.632 0.0162 -6YF S7 O8 DOUBLE n 1.425 0.0100 1.425 0.0100 -6YF S7 O9 DOUBLE n 1.425 0.0100 1.425 0.0100 -6YF S7 C10 SINGLE n 1.779 0.0200 1.779 0.0200 -6YF C10 F11 SINGLE n 1.323 0.0108 1.323 0.0108 -6YF C10 F12 SINGLE n 1.323 0.0108 1.323 0.0108 -6YF C10 F13 SINGLE n 1.323 0.0108 1.323 0.0108 -6YF C14 C15 SINGLE y 1.391 0.0100 1.391 0.0100 -6YF C15 O16 SINGLE n 1.365 0.0100 1.365 0.0100 -6YF C15 C18 DOUBLE y 1.387 0.0100 1.387 0.0100 -6YF O16 C17 SINGLE n 1.424 0.0117 1.424 0.0117 -6YF C18 O19 SINGLE n 1.380 0.0100 1.380 0.0100 -6YF O19 C20 SINGLE n 1.390 0.0110 1.390 0.0110 -6YF C20 C21 DOUBLE y 1.377 0.0108 1.377 0.0108 -6YF C20 C28 SINGLE y 1.377 0.0108 1.377 0.0108 -6YF C21 C22 SINGLE y 1.379 0.0100 1.379 0.0100 -6YF C22 C23 DOUBLE y 1.392 0.0100 1.392 0.0100 -6YF C23 C24 SINGLE n 1.446 0.0100 1.446 0.0100 -6YF C23 C26 SINGLE y 1.396 0.0100 1.396 0.0100 -6YF C24 N25 TRIPLE n 1.149 0.0200 1.149 0.0200 -6YF C26 CL SINGLE n 1.738 0.0100 1.738 0.0100 -6YF C26 C28 DOUBLE y 1.380 0.0128 1.380 0.0128 -6YF C1 H11C SINGLE n 1.089 0.0100 0.971 0.0157 -6YF C1 H12C SINGLE n 1.089 0.0100 0.971 0.0157 -6YF C1 H13C SINGLE n 1.089 0.0100 0.971 0.0157 -6YF C4 H4 SINGLE n 1.082 0.0130 0.937 0.0101 -6YF N6 H6 SINGLE n 1.016 0.0100 0.863 0.0132 -6YF C14 H14 SINGLE n 1.082 0.0130 0.937 0.0101 -6YF C17 H171 SINGLE n 1.089 0.0100 0.971 0.0157 -6YF C17 H172 SINGLE n 1.089 0.0100 0.971 0.0157 -6YF C17 H173 SINGLE n 1.089 0.0100 0.971 0.0157 -6YF C21 H21 SINGLE n 1.082 0.0130 0.942 0.0129 -6YF C22 H22 SINGLE n 1.082 0.0130 0.941 0.0168 -6YF C28 H28 SINGLE n 1.082 0.0130 0.938 0.0102 +6YF C1 O2 SINGLE n 1.424 0.0142 1.424 0.0142 +6YF O2 C3 SINGLE n 1.365 0.0100 1.365 0.0100 +6YF C3 C4 DOUBLE y 1.390 0.0100 1.390 0.0100 +6YF C3 C18 SINGLE y 1.388 0.0100 1.388 0.0100 +6YF C4 C5 SINGLE y 1.380 0.0100 1.380 0.0100 +6YF C5 N6 SINGLE n 1.416 0.0128 1.416 0.0128 +6YF C5 C14 DOUBLE y 1.380 0.0100 1.380 0.0100 +6YF N6 S7 SINGLE n 1.626 0.0139 1.626 0.0139 +6YF S7 O8 DOUBLE n 1.419 0.0100 1.419 0.0100 +6YF S7 O9 DOUBLE n 1.419 0.0100 1.419 0.0100 +6YF S7 C10 SINGLE n 1.812 0.0200 1.812 0.0200 +6YF C10 F11 SINGLE n 1.322 0.0151 1.322 0.0151 +6YF C10 F12 SINGLE n 1.322 0.0151 1.322 0.0151 +6YF C10 F13 SINGLE n 1.322 0.0151 1.322 0.0151 +6YF C14 C15 SINGLE y 1.390 0.0100 1.390 0.0100 +6YF C15 O16 SINGLE n 1.365 0.0100 1.365 0.0100 +6YF C15 C18 DOUBLE y 1.388 0.0100 1.388 0.0100 +6YF O16 C17 SINGLE n 1.424 0.0142 1.424 0.0142 +6YF C18 O19 SINGLE n 1.387 0.0100 1.387 0.0100 +6YF O19 C20 SINGLE n 1.391 0.0148 1.391 0.0148 +6YF C20 C21 DOUBLE y 1.378 0.0128 1.378 0.0128 +6YF C20 C28 SINGLE y 1.386 0.0100 1.386 0.0100 +6YF C21 C22 SINGLE y 1.379 0.0100 1.379 0.0100 +6YF C22 C23 DOUBLE y 1.391 0.0111 1.391 0.0111 +6YF C23 C24 SINGLE n 1.445 0.0100 1.445 0.0100 +6YF C23 C26 SINGLE y 1.396 0.0100 1.396 0.0100 +6YF C24 N25 TRIPLE n 1.143 0.0104 1.143 0.0104 +6YF C26 CL SINGLE n 1.737 0.0100 1.737 0.0100 +6YF C26 C28 DOUBLE y 1.381 0.0135 1.381 0.0135 +6YF C1 H11C SINGLE n 1.092 0.0100 0.971 0.0159 +6YF C1 H12C SINGLE n 1.092 0.0100 0.971 0.0159 +6YF C1 H13C SINGLE n 1.092 0.0100 0.971 0.0159 +6YF C4 H4 SINGLE n 1.085 0.0150 0.938 0.0122 +6YF N6 H6 SINGLE n 1.013 0.0120 0.855 0.0200 +6YF C14 H14 SINGLE n 1.085 0.0150 0.938 0.0122 +6YF C17 H171 SINGLE n 1.092 0.0100 0.971 0.0159 +6YF C17 H172 SINGLE n 1.092 0.0100 0.971 0.0159 +6YF C17 H173 SINGLE n 1.092 0.0100 0.971 0.0159 +6YF C21 H21 SINGLE n 1.085 0.0150 0.943 0.0166 +6YF C22 H22 SINGLE n 1.085 0.0150 0.943 0.0163 +6YF C28 H28 SINGLE n 1.085 0.0150 0.937 0.0104 loop_ _chem_comp_angle.comp_id @@ -119,73 +165,73 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6YF O2 C1 H11C 109.428 1.50 -6YF O2 C1 H12C 109.428 1.50 -6YF O2 C1 H13C 109.428 1.50 -6YF H11C C1 H12C 109.509 1.50 -6YF H11C C1 H13C 109.509 1.50 -6YF H12C C1 H13C 109.509 1.50 -6YF C1 O2 C3 117.276 1.50 -6YF O2 C3 C4 124.529 1.50 -6YF O2 C3 C18 115.497 1.73 -6YF C4 C3 C18 119.974 1.50 -6YF C3 C4 C5 119.859 1.50 -6YF C3 C4 H4 120.106 1.50 -6YF C5 C4 H4 120.035 1.50 -6YF C4 C5 N6 119.957 2.41 -6YF C4 C5 C14 120.086 2.01 -6YF N6 C5 C14 119.957 2.41 -6YF C5 N6 S7 124.452 3.00 -6YF C5 N6 H6 117.774 1.56 -6YF S7 N6 H6 117.756 1.59 -6YF N6 S7 O8 106.966 1.72 -6YF N6 S7 O9 106.966 1.72 -6YF N6 S7 C10 106.714 1.50 -6YF O8 S7 O9 119.208 1.50 -6YF O8 S7 C10 105.754 1.50 -6YF O9 S7 C10 105.754 1.50 -6YF S7 C10 F11 110.760 1.50 -6YF S7 C10 F12 110.760 1.50 -6YF S7 C10 F13 110.760 1.50 -6YF F11 C10 F12 108.248 1.50 -6YF F11 C10 F13 108.248 1.50 -6YF F12 C10 F13 108.248 1.50 -6YF C5 C14 C15 119.859 1.50 -6YF C5 C14 H14 120.035 1.50 -6YF C15 C14 H14 120.106 1.50 -6YF C14 C15 O16 124.529 1.50 -6YF C14 C15 C18 119.974 1.50 -6YF O16 C15 C18 115.497 1.73 -6YF C15 O16 C17 117.276 1.50 -6YF O16 C17 H171 109.428 1.50 -6YF O16 C17 H172 109.428 1.50 -6YF O16 C17 H173 109.428 1.50 -6YF H171 C17 H172 109.509 1.50 -6YF H171 C17 H173 109.509 1.50 -6YF H172 C17 H173 109.509 1.50 -6YF C3 C18 C15 120.249 1.50 -6YF C3 C18 O19 119.876 2.23 -6YF C15 C18 O19 119.876 2.23 -6YF C18 O19 C20 118.469 2.57 -6YF O19 C20 C21 119.769 3.00 -6YF O19 C20 C28 119.848 3.00 -6YF C21 C20 C28 120.382 1.50 -6YF C20 C21 C22 119.422 1.50 -6YF C20 C21 H21 120.377 1.50 -6YF C22 C21 H21 120.201 1.50 -6YF C21 C22 C23 120.142 1.50 -6YF C21 C22 H22 119.668 1.50 -6YF C23 C22 H22 120.190 1.50 -6YF C22 C23 C24 119.350 1.50 -6YF C22 C23 C26 120.189 1.50 -6YF C24 C23 C26 120.461 1.50 -6YF C23 C24 N25 177.968 1.50 -6YF C23 C26 CL 121.321 1.50 -6YF C23 C26 C28 120.259 1.50 -6YF CL C26 C28 118.420 1.50 -6YF C20 C28 C26 119.606 1.50 -6YF C20 C28 H28 120.104 1.50 -6YF C26 C28 H28 120.289 1.50 +6YF O2 C1 H11C 109.437 1.50 +6YF O2 C1 H12C 109.437 1.50 +6YF O2 C1 H13C 109.437 1.50 +6YF H11C C1 H12C 109.501 1.55 +6YF H11C C1 H13C 109.501 1.55 +6YF H12C C1 H13C 109.501 1.55 +6YF C1 O2 C3 117.201 1.50 +6YF O2 C3 C4 124.557 1.50 +6YF O2 C3 C18 115.475 1.50 +6YF C4 C3 C18 119.968 1.50 +6YF C3 C4 C5 119.973 2.14 +6YF C3 C4 H4 120.065 1.50 +6YF C5 C4 H4 119.962 1.50 +6YF C4 C5 N6 120.055 3.00 +6YF C4 C5 C14 119.890 3.00 +6YF N6 C5 C14 120.055 3.00 +6YF C5 N6 S7 126.785 3.00 +6YF C5 N6 H6 117.862 3.00 +6YF S7 N6 H6 115.353 3.00 +6YF N6 S7 O8 110.019 1.50 +6YF N6 S7 O9 110.019 1.50 +6YF N6 S7 C10 106.450 1.50 +6YF O8 S7 O9 119.204 1.60 +6YF O8 S7 C10 103.969 1.50 +6YF O9 S7 C10 103.969 1.50 +6YF S7 C10 F11 110.468 1.50 +6YF S7 C10 F12 110.468 1.50 +6YF S7 C10 F13 110.468 1.50 +6YF F11 C10 F12 108.266 2.34 +6YF F11 C10 F13 108.266 2.34 +6YF F12 C10 F13 108.266 2.34 +6YF C5 C14 C15 119.973 2.14 +6YF C5 C14 H14 119.962 1.50 +6YF C15 C14 H14 120.065 1.50 +6YF C14 C15 O16 124.557 1.50 +6YF C14 C15 C18 119.968 1.50 +6YF O16 C15 C18 115.475 1.50 +6YF C15 O16 C17 117.201 1.50 +6YF O16 C17 H171 109.437 1.50 +6YF O16 C17 H172 109.437 1.50 +6YF O16 C17 H173 109.437 1.50 +6YF H171 C17 H172 109.501 1.55 +6YF H171 C17 H173 109.501 1.55 +6YF H172 C17 H173 109.501 1.55 +6YF C3 C18 C15 120.228 1.50 +6YF C3 C18 O19 119.886 1.50 +6YF C15 C18 O19 119.886 1.50 +6YF C18 O19 C20 118.172 2.78 +6YF O19 C20 C21 119.755 3.00 +6YF O19 C20 C28 119.776 3.00 +6YF C21 C20 C28 120.469 1.50 +6YF C20 C21 C22 119.530 1.50 +6YF C20 C21 H21 120.300 1.50 +6YF C22 C21 H21 120.170 1.50 +6YF C21 C22 C23 120.396 1.50 +6YF C21 C22 H22 119.506 1.50 +6YF C23 C22 H22 120.098 1.50 +6YF C22 C23 C24 119.714 1.50 +6YF C22 C23 C26 119.589 1.50 +6YF C24 C23 C26 120.697 1.50 +6YF C23 C24 N25 180.000 3.00 +6YF C23 C26 CL 121.557 1.50 +6YF C23 C26 C28 120.345 1.61 +6YF CL C26 C28 118.098 1.93 +6YF C20 C28 C26 119.670 1.50 +6YF C20 C28 H28 120.510 1.50 +6YF C26 C28 H28 119.819 1.50 loop_ _chem_comp_tor.comp_id @@ -197,28 +243,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6YF sp3_sp3_2 H11C C1 O2 C3 -60.000 10.0 3 -6YF const_14 C5 C14 C15 O16 180.000 10.0 2 -6YF sp2_sp2_7 C14 C15 O16 C17 180.000 5.0 2 -6YF const_20 O16 C15 C18 O19 0.000 10.0 2 -6YF sp3_sp3_15 H171 C17 O16 C15 -60.000 10.0 3 -6YF sp2_sp2_9 C3 C18 O19 C20 180.000 5.0 2 -6YF sp2_sp2_11 C21 C20 O19 C18 180.000 5.0 2 -6YF const_23 O19 C20 C21 C22 180.000 10.0 2 -6YF const_47 O19 C20 C28 C26 180.000 10.0 2 -6YF sp2_sp2_1 C4 C3 O2 C1 180.000 5.0 2 -6YF const_25 C20 C21 C22 C23 0.000 10.0 2 -6YF const_30 C21 C22 C23 C24 180.000 10.0 2 -6YF other_tor_1 N25 C24 C23 C22 90.000 10.0 1 -6YF const_36 C24 C23 C26 CL 0.000 10.0 2 -6YF const_39 CL C26 C28 C20 180.000 10.0 2 -6YF const_44 O19 C18 C3 O2 0.000 10.0 2 -6YF const_sp2_sp2_3 O2 C3 C4 C5 180.000 5.0 2 -6YF const_sp2_sp2_6 C3 C4 C5 N6 180.000 5.0 2 -6YF const_10 C15 C14 C5 N6 180.000 10.0 2 -6YF sp2_sp2_3 C4 C5 N6 S7 180.000 5.0 2 -6YF sp2_sp3_2 C5 N6 S7 O8 120.000 10.0 6 -6YF sp3_sp3_10 F11 C10 S7 N6 -60.000 10.0 3 +6YF sp2_sp3_1 H11C C1 O2 C3 -60.000 20.0 3 +6YF const_0 C5 C14 C15 O16 180.000 0.0 1 +6YF sp2_sp2_1 C14 C15 O16 C17 180.000 5.0 2 +6YF const_1 O16 C15 C18 O19 0.000 0.0 1 +6YF sp2_sp3_2 H171 C17 O16 C15 -60.000 20.0 3 +6YF sp2_sp2_2 C3 C18 O19 C20 180.000 5.0 2 +6YF sp2_sp2_3 C21 C20 O19 C18 180.000 5.0 2 +6YF const_2 O19 C20 C21 C22 180.000 0.0 1 +6YF const_3 O19 C20 C28 C26 180.000 0.0 1 +6YF sp2_sp2_4 C4 C3 O2 C1 180.000 5.0 2 +6YF const_4 C20 C21 C22 C23 0.000 0.0 1 +6YF const_5 C21 C22 C23 C24 180.000 0.0 1 +6YF const_6 C24 C23 C26 CL 0.000 0.0 1 +6YF const_7 CL C26 C28 C20 180.000 0.0 1 +6YF const_8 O19 C18 C3 O2 0.000 0.0 1 +6YF const_9 O2 C3 C4 C5 180.000 0.0 1 +6YF const_10 C3 C4 C5 N6 180.000 0.0 1 +6YF const_11 C15 C14 C5 N6 180.000 0.0 1 +6YF sp2_sp2_5 C4 C5 N6 S7 180.000 5.0 2 +6YF sp2_sp3_3 C5 N6 S7 O8 120.000 20.0 6 +6YF sp3_sp3_1 F11 C10 S7 N6 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -228,7 +273,7 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -6YF chir_1 S7 O8 O9 N6 both +6YF chir_1 S7 O8 O9 N6 both 6YF chir_2 C10 S7 F11 F12 both loop_ @@ -239,15 +284,15 @@ _chem_comp_plane_atom.dist_esd 6YF plan-1 C14 0.020 6YF plan-1 C15 0.020 6YF plan-1 C18 0.020 -6YF plan-1 C3 0.020 -6YF plan-1 C4 0.020 -6YF plan-1 C5 0.020 +6YF plan-1 C3 0.020 +6YF plan-1 C4 0.020 +6YF plan-1 C5 0.020 6YF plan-1 H14 0.020 -6YF plan-1 H4 0.020 -6YF plan-1 N6 0.020 +6YF plan-1 H4 0.020 +6YF plan-1 N6 0.020 6YF plan-1 O16 0.020 6YF plan-1 O19 0.020 -6YF plan-1 O2 0.020 +6YF plan-1 O2 0.020 6YF plan-2 C20 0.020 6YF plan-2 C21 0.020 6YF plan-2 C22 0.020 @@ -255,15 +300,33 @@ _chem_comp_plane_atom.dist_esd 6YF plan-2 C24 0.020 6YF plan-2 C26 0.020 6YF plan-2 C28 0.020 -6YF plan-2 CL 0.020 +6YF plan-2 CL 0.020 6YF plan-2 H21 0.020 6YF plan-2 H22 0.020 6YF plan-2 H28 0.020 6YF plan-2 O19 0.020 -6YF plan-3 C5 0.020 -6YF plan-3 H6 0.020 -6YF plan-3 N6 0.020 -6YF plan-3 S7 0.020 +6YF plan-3 C5 0.020 +6YF plan-3 H6 0.020 +6YF plan-3 N6 0.020 +6YF plan-3 S7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6YF ring-1 C3 YES +6YF ring-1 C4 YES +6YF ring-1 C5 YES +6YF ring-1 C14 YES +6YF ring-1 C15 YES +6YF ring-1 C18 YES +6YF ring-2 C20 YES +6YF ring-2 C21 YES +6YF ring-2 C22 YES +6YF ring-2 C23 YES +6YF ring-2 C26 YES +6YF ring-2 C28 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -271,19 +334,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -6YF InChI InChI 1.03 InChI=1S/C16H12ClF3N2O5S/c1-25-13-5-10(22-28(23,24)16(18,19)20)6-14(26-2)15(13)27-11-4-3-9(8-21)12(17)7-11/h3-7,22H,1-2H3 -6YF InChIKey InChI 1.03 LUIIPCXBEHYHFN-UHFFFAOYSA-N -6YF SMILES_CANONICAL CACTVS 3.385 COc1cc(N[S](=O)(=O)C(F)(F)F)cc(OC)c1Oc2ccc(C#N)c(Cl)c2 -6YF SMILES CACTVS 3.385 COc1cc(N[S](=O)(=O)C(F)(F)F)cc(OC)c1Oc2ccc(C#N)c(Cl)c2 -6YF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 COc1cc(cc(c1Oc2ccc(c(c2)Cl)C#N)OC)NS(=O)(=O)C(F)(F)F -6YF SMILES "OpenEye OEToolkits" 1.7.6 COc1cc(cc(c1Oc2ccc(c(c2)Cl)C#N)OC)NS(=O)(=O)C(F)(F)F +6YF InChI InChI 1.03 "InChI=1S/C16H12ClF3N2O5S/c1-25-13-5-10(22-28(23,24)16(18,19)20)6-14(26-2)15(13)27-11-4-3-9(8-21)12(17)7-11/h3-7,22H,1-2H3" +6YF InChIKey InChI 1.03 LUIIPCXBEHYHFN-UHFFFAOYSA-N +6YF SMILES_CANONICAL CACTVS 3.385 "COc1cc(N[S](=O)(=O)C(F)(F)F)cc(OC)c1Oc2ccc(C#N)c(Cl)c2" +6YF SMILES CACTVS 3.385 "COc1cc(N[S](=O)(=O)C(F)(F)F)cc(OC)c1Oc2ccc(C#N)c(Cl)c2" +6YF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cc(cc(c1Oc2ccc(c(c2)Cl)C#N)OC)NS(=O)(=O)C(F)(F)F" +6YF SMILES "OpenEye OEToolkits" 1.7.6 "COc1cc(cc(c1Oc2ccc(c(c2)Cl)C#N)OC)NS(=O)(=O)C(F)(F)F" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6YF acedrg 243 "dictionary generator" -6YF acedrg_database 11 "data source" -6YF rdkit 2017.03.2 "Chemoinformatics tool" -6YF refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6YF acedrg 326 "dictionary generator" +6YF acedrg_database 12 "data source" +6YF rdkit 2023.03.3 "Chemoinformatics tool" +6YF servalcat 0.4.120 'optimization tool' diff --git a/6/6Z0.cif b/6/6Z0.cif index 670cff458..6a50a9338 100644 --- a/6/6Z0.cif +++ b/6/6Z0.cif @@ -7,115 +7,163 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6Z0 6Z0 N-[3-[(4R)-2-azanylidene-5,5-bis(fluoranyl)-4-methyl-1,3-oxazinan-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide NON-POLYMER 42 28 . +6Z0 6Z0 "N-[3-[(4R)-2-azanylidene-5,5-bis(fluoranyl)-4-methyl-1,3-oxazinan-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide" NON-POLYMER 42 28 . data_comp_6Z0 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6Z0 C2 C CR16 0 -21.836 43.614 2.287 -6Z0 C3 C CR16 0 -21.623 43.349 3.632 -6Z0 C4 C CR6 0 -20.565 42.522 3.991 -6Z0 N5 N NRD6 0 -19.735 41.974 3.089 -6Z0 C6 C CR16 0 -19.947 42.233 1.785 -6Z0 N9 N NH1 0 -19.632 41.062 5.675 -6Z0 C15 C CR6 0 -19.105 39.112 9.314 -6Z0 C1 C CR6 0 -20.985 43.049 1.325 -6Z0 C7 C C 0 -20.303 42.219 5.445 -6Z0 O8 O O 0 -20.676 42.993 6.325 -6Z0 C10 C CSP 0 -21.139 43.278 -0.088 -6Z0 N11 N NSP 0 -21.286 43.499 -1.208 -6Z0 C12 C CR6 0 -19.437 40.397 6.912 -6Z0 C13 C CR16 0 -20.548 39.972 7.629 -6Z0 C14 C CR16 0 -20.381 39.324 8.842 -6Z0 C16 C CR6 0 -17.965 39.527 8.628 -6Z0 C17 C CR16 0 -18.153 40.183 7.404 -6Z0 F18 F F 0 -19.004 38.484 10.508 -6Z0 C20 C CH3 0 -16.362 37.804 9.619 -6Z0 O22 O O2 0 -14.933 41.657 8.865 -6Z0 C23 C CR6 0 -14.770 40.628 7.984 -6Z0 N28 N NR6 0 -15.533 39.505 8.129 -6Z0 C25 C CT 0 -16.203 40.219 10.382 -6Z0 C60 C CH2 0 -15.934 41.623 9.919 -6Z0 F26 F F 0 -15.079 39.747 11.028 -6Z0 F27 F F 0 -17.227 40.226 11.302 -6Z0 C5 C CT 0 -16.544 39.287 9.176 -6Z0 N24 N NH1 0 -13.891 40.723 7.018 -6Z0 H2 H H 0 -22.548 44.171 2.020 -6Z0 H3 H H 0 -22.187 43.722 4.284 -6Z0 H6 H H 0 -19.364 41.844 1.151 -6Z0 H9 H H 0 -19.268 40.682 4.972 -6Z0 H13 H H 0 -21.411 40.122 7.291 -6Z0 H14 H H 0 -21.127 39.031 9.336 -6Z0 H17 H H 0 -17.418 40.477 6.910 -6Z0 H201 H H 0 -16.651 37.690 10.539 -6Z0 H202 H H 0 -15.425 37.558 9.548 -6Z0 H203 H H 0 -16.889 37.226 9.043 -6Z0 H28 H H 0 -15.424 38.855 7.541 -6Z0 H601 H H 0 -16.762 42.021 9.582 -6Z0 H602 H H 0 -15.619 42.161 10.672 -6Z0 H24 H H 0 -13.840 40.010 6.483 +6Z0 C2 C2 C CR16 0 5.663 -1.446 0.128 +6Z0 C3 C3 C CR16 0 4.483 -0.819 -0.204 +6Z0 C4 C4 C CR6 0 3.553 -1.505 -0.978 +6Z0 N5 N5 N N20 0 3.766 -2.756 -1.414 +6Z0 C6 C6 C CR16 0 4.909 -3.356 -1.091 +6Z0 N9 N9 N NH1 0 2.049 0.431 -1.137 +6Z0 C15 C15 C CR6 0 -1.346 2.632 -0.117 +6Z0 C1 C1 C CR6 0 5.895 -2.739 -0.318 +6Z0 C7 C7 C C 0 2.227 -0.897 -1.384 +6Z0 O8 O8 O O 0 1.340 -1.635 -1.797 +6Z0 C10 C10 C CSP 0 7.111 -3.438 -0.003 +6Z0 N11 N11 N NSP 0 8.076 -3.996 0.248 +6Z0 C12 C12 C CR6 0 0.860 1.146 -0.804 +6Z0 C13 C13 C CR16 0 0.884 2.532 -0.915 +6Z0 C14 C14 C CR16 0 -0.228 3.279 -0.591 +6Z0 C16 C16 C CR6 0 -1.415 1.252 0.063 +6Z0 C17 C17 C CR16 0 -0.278 0.519 -0.293 +6Z0 F18 F18 F F 0 -2.412 3.402 0.201 +6Z0 C20 C20 C CH3 0 -2.398 -0.412 1.763 +6Z0 O22 O22 O O 0 -5.581 0.560 0.305 +6Z0 C23 C23 C CR6 0 -4.994 1.474 1.080 +6Z0 N28 N28 N NH1 0 -3.645 1.493 1.232 +6Z0 C25 C25 C CT 0 -3.412 -0.153 -0.611 +6Z0 C60 C60 C CH2 0 -4.867 -0.490 -0.395 +6Z0 F26 F26 F F 0 -3.377 0.680 -1.695 +6Z0 F27 F27 F F 0 -2.774 -1.302 -0.995 +6Z0 C5 C5 C CT 0 -2.697 0.560 0.591 +6Z0 N24 N24 N N21 0 -5.763 2.355 1.685 +6Z0 H2 H2 H H 0 6.305 -0.997 0.652 +6Z0 H3 H3 H H 0 4.317 0.046 0.096 +6Z0 H6 H6 H H 0 5.055 -4.235 -1.402 +6Z0 H9 H9 H H 0 2.750 0.932 -1.278 +6Z0 H13 H13 H H 0 1.649 2.962 -1.252 +6Z0 H14 H14 H H 0 -0.225 4.212 -0.685 +6Z0 H17 H17 H H 0 -0.287 -0.411 -0.201 +6Z0 H201 H201 H H 0 -3.225 -0.745 2.144 +6Z0 H202 H202 H H 0 -1.898 0.056 2.449 +6Z0 H203 H203 H H 0 -1.873 -1.165 1.447 +6Z0 H28 H28 H H 0 -3.308 2.109 1.764 +6Z0 H601 H601 H H 0 -5.298 -0.639 -1.266 +6Z0 H602 H602 H H 0 -4.935 -1.321 0.126 +6Z0 H24 H24 H H 0 -5.404 2.967 2.202 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6Z0 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +6Z0 C3 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<2>,1|C<3>} +6Z0 C4 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNO){1|C<3>,2|H<1>} +6Z0 N5 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +6Z0 C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +6Z0 N9 N(C[6a]C[6a]2)(CC[6a]O)(H) +6Z0 C15 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(F){1|C<3>,1|N<3>,2|C<4>,2|H<1>} +6Z0 C1 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN){1|C<3>,1|H<1>} +6Z0 C7 C(C[6a]C[6a]N[6a])(NC[6a]H)(O) +6Z0 O8 O(CC[6a]N) +6Z0 C10 C(C[6a]C[6a]2)(N) +6Z0 N11 N(CC[6a]) +6Z0 C12 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|C<4>,1|H<1>} +6Z0 C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +6Z0 C14 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +6Z0 C16 C[6a](C[6]C[6]N[6]C)(C[6a]C[6a]F)(C[6a]C[6a]H){1|C<4>,1|N<3>,2|C<3>,2|F<1>,2|H<1>} +6Z0 C17 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>,1|N<3>,2|C<4>} +6Z0 F18 F(C[6a]C[6a]2) +6Z0 C20 C(C[6]C[6a]C[6]N[6])(H)3 +6Z0 O22 O[6](C[6]C[6]HH)(C[6]N[6]N){1|C<4>,1|H<1>,2|F<1>} +6Z0 C23 C[6](N[6]C[6]H)(O[6]C[6])(NH){1|C<3>,2|C<4>,2|H<1>} +6Z0 N28 N[6](C[6]C[6a]C[6]C)(C[6]O[6]N)(H){1|C<4>,2|C<3>,2|F<1>} +6Z0 C25 C[6](C[6]C[6a]N[6]C)(C[6]O[6]HH)(F)2{1|H<1>,3|C<3>} +6Z0 C60 C[6](C[6]C[6]FF)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|N<2>,1|N<3>} +6Z0 F26 F(C[6]C[6]2F) +6Z0 F27 F(C[6]C[6]2F) +6Z0 C5 C[6](C[6a]C[6a]2)(C[6]C[6]FF)(N[6]C[6]H)(CH3){1|F<1>,1|N<2>,1|O<2>,2|C<3>,3|H<1>} +6Z0 N24 N(C[6]N[6]O[6])(H) +6Z0 H2 H(C[6a]C[6a]2) +6Z0 H3 H(C[6a]C[6a]2) +6Z0 H6 H(C[6a]C[6a]N[6a]) +6Z0 H9 H(NC[6a]C) +6Z0 H13 H(C[6a]C[6a]2) +6Z0 H14 H(C[6a]C[6a]2) +6Z0 H17 H(C[6a]C[6a]2) +6Z0 H201 H(CC[6]HH) +6Z0 H202 H(CC[6]HH) +6Z0 H203 H(CC[6]HH) +6Z0 H28 H(N[6]C[6]2) +6Z0 H601 H(C[6]C[6]O[6]H) +6Z0 H602 H(C[6]C[6]O[6]H) +6Z0 H24 H(NC[6]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6Z0 C2 C3 DOUBLE y 1.383 0.0120 1.383 0.0120 -6Z0 C2 C1 SINGLE y 1.399 0.0124 1.399 0.0124 -6Z0 C3 C4 SINGLE y 1.385 0.0100 1.385 0.0100 -6Z0 C4 N5 DOUBLE y 1.338 0.0100 1.338 0.0100 -6Z0 C4 C7 SINGLE n 1.503 0.0100 1.503 0.0100 -6Z0 N5 C6 SINGLE y 1.338 0.0130 1.338 0.0130 -6Z0 C6 C1 DOUBLE y 1.395 0.0100 1.395 0.0100 -6Z0 N9 C7 SINGLE n 1.352 0.0123 1.352 0.0123 -6Z0 N9 C12 SINGLE n 1.417 0.0100 1.417 0.0100 -6Z0 C15 C14 DOUBLE y 1.374 0.0100 1.374 0.0100 -6Z0 C15 C16 SINGLE y 1.382 0.0100 1.382 0.0100 -6Z0 C15 F18 SINGLE n 1.351 0.0200 1.351 0.0200 -6Z0 C1 C10 SINGLE n 1.440 0.0102 1.440 0.0102 -6Z0 C7 O8 DOUBLE n 1.228 0.0106 1.228 0.0106 -6Z0 C10 N11 TRIPLE n 1.149 0.0200 1.149 0.0200 -6Z0 C12 C13 DOUBLE y 1.388 0.0100 1.388 0.0100 -6Z0 C12 C17 SINGLE y 1.388 0.0100 1.388 0.0100 -6Z0 C13 C14 SINGLE y 1.385 0.0100 1.385 0.0100 -6Z0 C16 C17 DOUBLE y 1.390 0.0100 1.390 0.0100 -6Z0 C16 C5 SINGLE n 1.522 0.0118 1.522 0.0118 -6Z0 C20 C5 SINGLE n 1.543 0.0150 1.543 0.0150 -6Z0 O22 C23 SINGLE n 1.349 0.0200 1.349 0.0200 -6Z0 O22 C60 SINGLE n 1.450 0.0124 1.450 0.0124 -6Z0 C23 N24 DOUBLE n 1.299 0.0200 1.299 0.0200 -6Z0 C23 N28 SINGLE n 1.337 0.0200 1.337 0.0200 -6Z0 C25 F26 SINGLE n 1.376 0.0200 1.376 0.0200 -6Z0 C25 C60 SINGLE n 1.502 0.0118 1.502 0.0118 -6Z0 C25 F27 SINGLE n 1.376 0.0200 1.376 0.0200 -6Z0 C25 C5 SINGLE n 1.549 0.0137 1.549 0.0137 -6Z0 N28 C5 SINGLE n 1.462 0.0120 1.462 0.0120 -6Z0 C2 H2 SINGLE n 1.082 0.0130 0.943 0.0178 -6Z0 C3 H3 SINGLE n 1.082 0.0130 0.939 0.0148 -6Z0 C6 H6 SINGLE n 1.082 0.0130 0.945 0.0109 -6Z0 N9 H9 SINGLE n 1.016 0.0100 0.876 0.0200 -6Z0 C13 H13 SINGLE n 1.082 0.0130 0.939 0.0128 -6Z0 C14 H14 SINGLE n 1.082 0.0130 0.941 0.0167 -6Z0 C17 H17 SINGLE n 1.082 0.0130 0.934 0.0100 -6Z0 C20 H201 SINGLE n 1.089 0.0100 0.971 0.0163 -6Z0 C20 H202 SINGLE n 1.089 0.0100 0.971 0.0163 -6Z0 C20 H203 SINGLE n 1.089 0.0100 0.971 0.0163 -6Z0 N28 H28 SINGLE n 1.016 0.0100 0.882 0.0200 -6Z0 C60 H601 SINGLE n 1.089 0.0100 0.978 0.0171 -6Z0 C60 H602 SINGLE n 1.089 0.0100 0.978 0.0171 -6Z0 N24 H24 SINGLE n 1.016 0.0100 0.893 0.0200 +6Z0 C2 C3 DOUBLE y 1.377 0.0100 1.377 0.0100 +6Z0 C2 C1 SINGLE y 1.390 0.0100 1.390 0.0100 +6Z0 C3 C4 SINGLE y 1.385 0.0100 1.385 0.0100 +6Z0 C4 N5 DOUBLE y 1.338 0.0100 1.338 0.0100 +6Z0 C4 C7 SINGLE n 1.503 0.0100 1.503 0.0100 +6Z0 N5 C6 SINGLE y 1.330 0.0100 1.330 0.0100 +6Z0 C6 C1 DOUBLE y 1.399 0.0107 1.399 0.0107 +6Z0 N9 C7 SINGLE n 1.350 0.0115 1.350 0.0115 +6Z0 N9 C12 SINGLE n 1.417 0.0100 1.417 0.0100 +6Z0 C15 C14 DOUBLE y 1.377 0.0100 1.377 0.0100 +6Z0 C15 C16 SINGLE y 1.389 0.0100 1.389 0.0100 +6Z0 C15 F18 SINGLE n 1.353 0.0200 1.353 0.0200 +6Z0 C1 C10 SINGLE n 1.438 0.0100 1.438 0.0100 +6Z0 C7 O8 DOUBLE n 1.224 0.0100 1.224 0.0100 +6Z0 C10 N11 TRIPLE n 1.143 0.0104 1.143 0.0104 +6Z0 C12 C13 DOUBLE y 1.389 0.0105 1.389 0.0105 +6Z0 C12 C17 SINGLE y 1.391 0.0100 1.391 0.0100 +6Z0 C13 C14 SINGLE y 1.381 0.0107 1.381 0.0107 +6Z0 C16 C17 DOUBLE y 1.391 0.0100 1.391 0.0100 +6Z0 C16 C5 SINGLE n 1.535 0.0100 1.535 0.0100 +6Z0 C20 C5 SINGLE n 1.541 0.0100 1.541 0.0100 +6Z0 O22 C23 SINGLE n 1.320 0.0200 1.320 0.0200 +6Z0 O22 C60 SINGLE n 1.447 0.0100 1.447 0.0100 +6Z0 C23 N24 DOUBLE n 1.309 0.0200 1.309 0.0200 +6Z0 C23 N28 SINGLE n 1.332 0.0200 1.332 0.0200 +6Z0 C25 F26 SINGLE n 1.371 0.0200 1.371 0.0200 +6Z0 C25 C60 SINGLE n 1.506 0.0100 1.506 0.0100 +6Z0 C25 F27 SINGLE n 1.371 0.0200 1.371 0.0200 +6Z0 C25 C5 SINGLE n 1.550 0.0124 1.550 0.0124 +6Z0 N28 C5 SINGLE n 1.463 0.0127 1.463 0.0127 +6Z0 C2 H2 SINGLE n 1.085 0.0150 0.943 0.0163 +6Z0 C3 H3 SINGLE n 1.085 0.0150 0.933 0.0200 +6Z0 C6 H6 SINGLE n 1.085 0.0150 0.944 0.0108 +6Z0 N9 H9 SINGLE n 1.013 0.0120 0.873 0.0200 +6Z0 C13 H13 SINGLE n 1.085 0.0150 0.940 0.0138 +6Z0 C14 H14 SINGLE n 1.085 0.0150 0.938 0.0142 +6Z0 C17 H17 SINGLE n 1.085 0.0150 0.936 0.0100 +6Z0 C20 H201 SINGLE n 1.092 0.0100 0.970 0.0148 +6Z0 C20 H202 SINGLE n 1.092 0.0100 0.970 0.0148 +6Z0 C20 H203 SINGLE n 1.092 0.0100 0.970 0.0148 +6Z0 N28 H28 SINGLE n 1.013 0.0120 0.876 0.0200 +6Z0 C60 H601 SINGLE n 1.092 0.0100 0.983 0.0132 +6Z0 C60 H602 SINGLE n 1.092 0.0100 0.983 0.0132 +6Z0 N24 H24 SINGLE n 1.013 0.0120 0.877 0.0200 loop_ _chem_comp_angle.comp_id @@ -124,79 +172,79 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6Z0 C3 C2 C1 119.753 1.50 -6Z0 C3 C2 H2 120.178 1.50 -6Z0 C1 C2 H2 120.069 1.50 -6Z0 C2 C3 C4 118.884 1.50 -6Z0 C2 C3 H3 120.395 1.50 -6Z0 C4 C3 H3 120.720 1.50 -6Z0 C3 C4 N5 123.193 1.50 -6Z0 C3 C4 C7 119.732 1.50 -6Z0 N5 C4 C7 117.075 1.50 -6Z0 C4 N5 C6 117.532 1.50 -6Z0 N5 C6 C1 123.009 1.50 -6Z0 N5 C6 H6 118.421 1.50 -6Z0 C1 C6 H6 118.570 1.50 -6Z0 C7 N9 C12 128.122 1.50 -6Z0 C7 N9 H9 115.558 1.81 -6Z0 C12 N9 H9 116.320 1.66 -6Z0 C14 C15 C16 122.768 1.50 -6Z0 C14 C15 F18 117.947 1.50 -6Z0 C16 C15 F18 119.285 1.50 -6Z0 C2 C1 C6 117.629 1.50 -6Z0 C2 C1 C10 122.884 1.50 -6Z0 C6 C1 C10 119.486 3.00 -6Z0 C4 C7 N9 113.799 1.50 -6Z0 C4 C7 O8 121.024 1.50 -6Z0 N9 C7 O8 125.177 1.50 -6Z0 C1 C10 N11 177.968 1.50 -6Z0 N9 C12 C13 119.774 2.93 -6Z0 N9 C12 C17 120.080 3.00 -6Z0 C13 C12 C17 120.147 2.01 -6Z0 C12 C13 C14 120.192 1.50 -6Z0 C12 C13 H13 119.935 1.50 -6Z0 C14 C13 H13 119.874 1.50 -6Z0 C15 C14 C13 118.676 1.50 -6Z0 C15 C14 H14 120.520 1.50 -6Z0 C13 C14 H14 120.804 1.50 -6Z0 C15 C16 C17 118.915 1.66 -6Z0 C15 C16 C5 120.566 1.50 -6Z0 C17 C16 C5 120.519 1.50 -6Z0 C12 C17 C16 119.303 1.50 -6Z0 C12 C17 H17 120.634 1.50 -6Z0 C16 C17 H17 120.063 1.50 -6Z0 C5 C20 H201 109.478 1.50 -6Z0 C5 C20 H202 109.478 1.50 -6Z0 C5 C20 H203 109.478 1.50 -6Z0 H201 C20 H202 109.460 1.50 -6Z0 H201 C20 H203 109.460 1.50 -6Z0 H202 C20 H203 109.460 1.50 -6Z0 C23 O22 C60 119.296 2.75 -6Z0 O22 C23 N24 121.269 1.50 -6Z0 O22 C23 N28 119.119 2.26 -6Z0 N24 C23 N28 119.612 3.00 -6Z0 C23 N28 C5 122.986 2.69 -6Z0 C23 N28 H28 118.279 2.28 -6Z0 C5 N28 H28 118.735 2.75 -6Z0 F26 C25 C60 108.720 1.50 -6Z0 F26 C25 F27 106.934 1.73 -6Z0 F26 C25 C5 108.720 1.50 -6Z0 C60 C25 F27 108.720 1.50 -6Z0 C60 C25 C5 111.124 1.57 -6Z0 F27 C25 C5 108.720 1.50 -6Z0 O22 C60 C25 111.423 1.50 -6Z0 O22 C60 H601 108.759 1.50 -6Z0 O22 C60 H602 108.759 1.50 -6Z0 C25 C60 H601 109.406 1.50 -6Z0 C25 C60 H602 109.406 1.50 -6Z0 H601 C60 H602 108.242 1.50 -6Z0 C16 C5 C20 110.263 2.03 -6Z0 C16 C5 C25 112.164 2.36 -6Z0 C16 C5 N28 111.631 1.76 -6Z0 C20 C5 C25 108.745 1.79 -6Z0 C20 C5 N28 110.271 2.01 -6Z0 C25 C5 N28 110.160 1.50 -6Z0 C23 N24 H24 111.493 3.00 +6Z0 C3 C2 C1 119.826 1.50 +6Z0 C3 C2 H2 119.812 1.50 +6Z0 C1 C2 H2 120.362 1.50 +6Z0 C2 C3 C4 118.775 1.50 +6Z0 C2 C3 H3 120.510 1.50 +6Z0 C4 C3 H3 120.715 1.50 +6Z0 C3 C4 N5 123.154 1.50 +6Z0 C3 C4 C7 119.691 1.50 +6Z0 N5 C4 C7 117.154 1.50 +6Z0 C4 N5 C6 116.859 1.50 +6Z0 N5 C6 C1 122.636 1.50 +6Z0 N5 C6 H6 118.344 1.50 +6Z0 C1 C6 H6 119.020 1.50 +6Z0 C7 N9 C12 127.949 1.50 +6Z0 C7 N9 H9 115.675 3.00 +6Z0 C12 N9 H9 116.376 3.00 +6Z0 C14 C15 C16 122.951 1.50 +6Z0 C14 C15 F18 117.967 1.50 +6Z0 C16 C15 F18 119.082 1.50 +6Z0 C2 C1 C6 118.749 1.50 +6Z0 C2 C1 C10 121.287 1.50 +6Z0 C6 C1 C10 119.964 1.50 +6Z0 C4 C7 N9 113.958 1.50 +6Z0 C4 C7 O8 120.979 1.50 +6Z0 N9 C7 O8 125.063 1.50 +6Z0 C1 C10 N11 180.000 3.00 +6Z0 N9 C12 C13 119.864 3.00 +6Z0 N9 C12 C17 120.182 3.00 +6Z0 C13 C12 C17 119.954 3.00 +6Z0 C12 C13 C14 120.204 1.50 +6Z0 C12 C13 H13 119.887 1.50 +6Z0 C14 C13 H13 119.905 1.50 +6Z0 C15 C14 C13 118.684 1.50 +6Z0 C15 C14 H14 120.422 1.50 +6Z0 C13 C14 H14 120.895 1.50 +6Z0 C15 C16 C17 118.942 2.58 +6Z0 C15 C16 C5 120.555 3.00 +6Z0 C17 C16 C5 120.503 3.00 +6Z0 C12 C17 C16 119.270 1.50 +6Z0 C12 C17 H17 120.428 1.50 +6Z0 C16 C17 H17 120.302 1.50 +6Z0 C5 C20 H201 110.028 2.11 +6Z0 C5 C20 H202 110.028 2.11 +6Z0 C5 C20 H203 110.028 2.11 +6Z0 H201 C20 H202 109.419 1.50 +6Z0 H201 C20 H203 109.419 1.50 +6Z0 H202 C20 H203 109.419 1.50 +6Z0 C23 O22 C60 119.134 3.00 +6Z0 O22 C23 N24 120.871 3.00 +6Z0 O22 C23 N28 119.397 3.00 +6Z0 N24 C23 N28 119.732 3.00 +6Z0 C23 N28 C5 123.417 3.00 +6Z0 C23 N28 H28 117.833 1.50 +6Z0 C5 N28 H28 118.749 3.00 +6Z0 F26 C25 C60 108.803 2.44 +6Z0 F26 C25 F27 107.123 2.07 +6Z0 F26 C25 C5 110.243 3.00 +6Z0 C60 C25 F27 108.803 2.44 +6Z0 C60 C25 C5 111.120 2.93 +6Z0 F27 C25 C5 110.243 3.00 +6Z0 O22 C60 C25 111.471 1.73 +6Z0 O22 C60 H601 108.853 1.79 +6Z0 O22 C60 H602 108.853 1.79 +6Z0 C25 C60 H601 109.400 1.68 +6Z0 C25 C60 H602 109.400 1.68 +6Z0 H601 C60 H602 108.230 2.10 +6Z0 C16 C5 C20 111.636 3.00 +6Z0 C16 C5 C25 110.388 3.00 +6Z0 C16 C5 N28 111.613 3.00 +6Z0 C20 C5 C25 109.447 3.00 +6Z0 C20 C5 N28 109.840 3.00 +6Z0 C25 C5 N28 110.123 2.57 +6Z0 C23 N24 H24 117.809 3.00 loop_ _chem_comp_tor.comp_id @@ -208,31 +256,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6Z0 const_21 C1 C2 C3 C4 0.000 10.0 2 -6Z0 const_39 C10 C1 C2 C3 180.000 10.0 2 -6Z0 const_11 N9 C12 C13 C14 180.000 10.0 2 -6Z0 const_15 N9 C12 C17 C16 180.000 10.0 2 -6Z0 const_sp2_sp2_5 C12 C13 C14 C15 0.000 5.0 2 -6Z0 const_17 C15 C16 C17 C12 0.000 10.0 2 -6Z0 sp2_sp3_7 C15 C16 C5 C20 150.000 10.0 6 -6Z0 sp3_sp3_19 H201 C20 C5 C16 180.000 10.0 3 -6Z0 sp2_sp2_2 N24 C23 O22 C60 180.000 5.0 2 -6Z0 sp3_sp3_28 C25 C60 O22 C23 60.000 10.0 3 -6Z0 const_26 C2 C3 C4 C7 180.000 10.0 2 -6Z0 sp2_sp2_5 N24 C23 N28 C5 180.000 5.0 2 -6Z0 sp2_sp2_19 O22 C23 N24 H24 180.000 5.0 2 -6Z0 sp2_sp3_3 C23 N28 C5 C20 -120.000 10.0 6 -6Z0 sp3_sp3_16 F26 C25 C60 O22 180.000 10.0 3 -6Z0 sp3_sp3_6 F26 C25 C5 C20 60.000 10.0 3 -6Z0 const_30 C7 C4 N5 C6 180.000 10.0 2 -6Z0 sp2_sp2_7 C3 C4 C7 N9 180.000 5.0 2 -6Z0 const_31 C1 C6 N5 C4 0.000 10.0 2 -6Z0 const_35 C10 C1 C6 N5 180.000 10.0 2 -6Z0 sp2_sp2_15 C13 C12 N9 C7 180.000 5.0 2 -6Z0 sp2_sp2_13 O8 C7 N9 C12 0.000 5.0 2 -6Z0 const_sp2_sp2_2 C13 C14 C15 F18 180.000 5.0 2 -6Z0 const_43 F18 C15 C16 C17 180.000 10.0 2 -6Z0 other_tor_1 N11 C10 C1 C2 90.000 10.0 1 +6Z0 const_0 C1 C2 C3 C4 0.000 0.0 1 +6Z0 const_1 C10 C1 C2 C3 180.000 0.0 1 +6Z0 const_2 N9 C12 C13 C14 180.000 0.0 1 +6Z0 const_3 N9 C12 C17 C16 180.000 0.0 1 +6Z0 const_4 C12 C13 C14 C15 0.000 0.0 1 +6Z0 const_5 C15 C16 C17 C12 0.000 0.0 1 +6Z0 sp2_sp3_1 C15 C16 C5 C20 150.000 20.0 6 +6Z0 sp3_sp3_1 H201 C20 C5 C16 180.000 10.0 3 +6Z0 sp2_sp2_1 N24 C23 O22 C60 180.000 5.0 1 +6Z0 sp2_sp3_2 C25 C60 O22 C23 60.000 20.0 3 +6Z0 const_6 C2 C3 C4 C7 180.000 0.0 1 +6Z0 sp2_sp2_2 N24 C23 N28 C5 180.000 5.0 1 +6Z0 sp2_sp2_3 O22 C23 N24 H24 180.000 5.0 2 +6Z0 sp2_sp3_3 C23 N28 C5 C20 -120.000 20.0 6 +6Z0 sp3_sp3_2 F26 C25 C60 O22 180.000 10.0 3 +6Z0 sp3_sp3_3 F26 C25 C5 C20 60.000 10.0 3 +6Z0 const_7 C7 C4 N5 C6 180.000 0.0 1 +6Z0 sp2_sp2_4 C3 C4 C7 N9 180.000 5.0 2 +6Z0 const_8 C1 C6 N5 C4 0.000 0.0 1 +6Z0 const_9 C10 C1 C6 N5 180.000 0.0 1 +6Z0 sp2_sp2_5 C13 C12 N9 C7 180.000 5.0 2 +6Z0 sp2_sp2_6 O8 C7 N9 C12 0.000 5.0 2 +6Z0 const_10 C13 C14 C15 F18 180.000 0.0 1 +6Z0 const_11 F18 C15 C16 C17 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -242,74 +289,98 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -6Z0 chir_1 C25 F26 F27 C60 both -6Z0 chir_2 C5 N28 C25 C16 negative +6Z0 chir_1 C5 N28 C25 C16 negative +6Z0 chir_2 C25 F26 F27 C60 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -6Z0 plan-1 C1 0.020 +6Z0 plan-1 C1 0.020 6Z0 plan-1 C10 0.020 -6Z0 plan-1 C2 0.020 -6Z0 plan-1 C3 0.020 -6Z0 plan-1 C4 0.020 -6Z0 plan-1 C6 0.020 -6Z0 plan-1 C7 0.020 -6Z0 plan-1 H2 0.020 -6Z0 plan-1 H3 0.020 -6Z0 plan-1 H6 0.020 -6Z0 plan-1 N5 0.020 +6Z0 plan-1 C2 0.020 +6Z0 plan-1 C3 0.020 +6Z0 plan-1 C4 0.020 +6Z0 plan-1 C6 0.020 +6Z0 plan-1 C7 0.020 +6Z0 plan-1 H2 0.020 +6Z0 plan-1 H3 0.020 +6Z0 plan-1 H6 0.020 +6Z0 plan-1 N5 0.020 6Z0 plan-2 C12 0.020 6Z0 plan-2 C13 0.020 6Z0 plan-2 C14 0.020 6Z0 plan-2 C15 0.020 6Z0 plan-2 C16 0.020 6Z0 plan-2 C17 0.020 -6Z0 plan-2 C5 0.020 +6Z0 plan-2 C5 0.020 6Z0 plan-2 F18 0.020 6Z0 plan-2 H13 0.020 6Z0 plan-2 H14 0.020 6Z0 plan-2 H17 0.020 -6Z0 plan-2 N9 0.020 +6Z0 plan-2 N9 0.020 6Z0 plan-3 C12 0.020 -6Z0 plan-3 C7 0.020 -6Z0 plan-3 H9 0.020 -6Z0 plan-3 N9 0.020 -6Z0 plan-4 C4 0.020 -6Z0 plan-4 C7 0.020 -6Z0 plan-4 N9 0.020 -6Z0 plan-4 O8 0.020 +6Z0 plan-3 C7 0.020 +6Z0 plan-3 H9 0.020 +6Z0 plan-3 N9 0.020 +6Z0 plan-4 C4 0.020 +6Z0 plan-4 C7 0.020 +6Z0 plan-4 N9 0.020 +6Z0 plan-4 O8 0.020 6Z0 plan-5 C23 0.020 6Z0 plan-5 N24 0.020 6Z0 plan-5 N28 0.020 6Z0 plan-5 O22 0.020 6Z0 plan-6 C23 0.020 -6Z0 plan-6 C5 0.020 +6Z0 plan-6 C5 0.020 6Z0 plan-6 H28 0.020 6Z0 plan-6 N28 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6Z0 ring-1 C2 YES +6Z0 ring-1 C3 YES +6Z0 ring-1 C4 YES +6Z0 ring-1 N5 YES +6Z0 ring-1 C6 YES +6Z0 ring-1 C1 YES +6Z0 ring-2 C15 YES +6Z0 ring-2 C12 YES +6Z0 ring-2 C13 YES +6Z0 ring-2 C14 YES +6Z0 ring-2 C16 YES +6Z0 ring-2 C17 YES +6Z0 ring-3 O22 NO +6Z0 ring-3 C23 NO +6Z0 ring-3 N28 NO +6Z0 ring-3 C25 NO +6Z0 ring-3 C60 NO +6Z0 ring-3 C5 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -6Z0 SMILES ACDLabs 12.01 FC1(F)C(NC(=[N@H])OC1)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)C -6Z0 InChI InChI 1.03 InChI=1S/C18H14F3N5O2/c1-17(18(20,21)9-28-16(23)26-17)12-6-11(3-4-13(12)19)25-15(27)14-5-2-10(7-22)8-24-14/h2-6,8H,9H2,1H3,(H2,23,26)(H,25,27)/t17-/m1/s1 -6Z0 InChIKey InChI 1.03 DVMUZHLUMHPCGZ-QGZVFWFLSA-N -6Z0 SMILES_CANONICAL CACTVS 3.385 C[C@@]1(NC(=N)OCC1(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F -6Z0 SMILES CACTVS 3.385 C[C]1(NC(=N)OCC1(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F +6Z0 SMILES ACDLabs 12.01 "FC1(F)C(NC(=[N@H])OC1)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)C" +6Z0 InChI InChI 1.03 "InChI=1S/C18H14F3N5O2/c1-17(18(20,21)9-28-16(23)26-17)12-6-11(3-4-13(12)19)25-15(27)14-5-2-10(7-22)8-24-14/h2-6,8H,9H2,1H3,(H2,23,26)(H,25,27)/t17-/m1/s1" +6Z0 InChIKey InChI 1.03 DVMUZHLUMHPCGZ-QGZVFWFLSA-N +6Z0 SMILES_CANONICAL CACTVS 3.385 "C[C@@]1(NC(=N)OCC1(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F" +6Z0 SMILES CACTVS 3.385 "C[C]1(NC(=N)OCC1(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F" 6Z0 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[H]/N=C\1/N[C@](C(CO1)(F)F)(C)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N" -6Z0 SMILES "OpenEye OEToolkits" 1.9.2 CC1(C(COC(=N)N1)(F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N +6Z0 SMILES "OpenEye OEToolkits" 1.9.2 "CC1(C(COC(=N)N1)(F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6Z0 acedrg 243 "dictionary generator" -6Z0 acedrg_database 11 "data source" -6Z0 rdkit 2017.03.2 "Chemoinformatics tool" -6Z0 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6Z0 acedrg 326 "dictionary generator" +6Z0 acedrg_database 12 "data source" +6Z0 rdkit 2023.03.3 "Chemoinformatics tool" +6Z0 servalcat 0.4.120 'optimization tool' diff --git a/6/6Z3.cif b/6/6Z3.cif index db701312f..482886857 100644 --- a/6/6Z3.cif +++ b/6/6Z3.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,172 +7,249 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6Z3 6Z3 (2~{S},4~{R})-1-[(2~{S})-2-[(1-cyanocyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide NON-POLYMER 70 37 . -# +6Z3 6Z3 "(2~{S},4~{R})-1-[(2~{S})-2-[(1-cyanocyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide" NON-POLYMER 70 37 . + data_comp_6Z3 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6Z3 CAP C CH2 0 7.401 57.154 95.551 -6Z3 CAQ C CH2 0 7.617 57.730 94.210 -6Z3 CBK C CT 0 7.180 56.302 94.337 -6Z3 CAJ C CSP 0 5.813 55.977 94.002 -6Z3 NAE N NSP 0 4.736 55.660 93.755 -6Z3 CAZ C C 0 8.196 55.226 94.100 -6Z3 OAG O O 0 8.513 54.466 95.014 -6Z3 NAW N NH1 0 8.711 55.152 92.858 -6Z3 CBH C CH1 0 9.706 54.179 92.419 -6Z3 CBJ C CT 0 9.080 53.100 91.495 -6Z3 CAD C CH3 0 8.523 53.693 90.195 -6Z3 CAB C CH3 0 7.929 52.397 92.225 -6Z3 CAC C CH3 0 10.125 52.039 91.126 -6Z3 CBA C C 0 10.888 54.946 91.811 -6Z3 OAH O O 0 10.675 55.850 91.003 -6Z3 N N NR5 0 12.144 54.627 92.181 -6Z3 CD2 C CH2 0 12.577 53.791 93.319 -6Z3 CG C CH1 0 14.083 53.652 93.138 -6Z3 OD1 O OH1 0 14.729 53.643 94.403 -6Z3 CB C CH2 0 14.471 54.905 92.375 -6Z3 CA C CH1 0 13.288 55.154 91.428 -6Z3 C C C 0 13.475 54.441 90.090 -6Z3 O O O 0 13.492 53.210 90.038 -6Z3 NAV N NH1 0 13.608 55.233 89.022 -6Z3 CAR C CH2 0 13.884 54.704 87.688 -6Z3 CBC C CR6 0 15.292 54.185 87.535 -6Z3 CAK C CR16 0 16.362 55.064 87.431 -6Z3 CAM C CR16 0 17.660 54.594 87.292 -6Z3 CAL C CR16 0 15.547 52.820 87.500 -6Z3 CAN C CR16 0 16.840 52.340 87.361 -6Z3 CBD C CR6 0 17.915 53.223 87.257 -6Z3 CBE C CR5 0 19.282 52.718 87.109 -6Z3 SAX S S2 0 20.438 53.173 88.217 -6Z3 CAO C CR15 0 21.653 52.293 87.490 -6Z3 NAU N NRD5 0 21.191 51.641 86.396 -6Z3 CBB C CR5 0 19.850 51.882 86.183 -6Z3 CAA C CH3 0 19.169 51.244 85.020 -6Z3 H1 H H 0 8.191 56.956 96.101 -6Z3 H2 H H 0 6.602 57.436 96.051 -6Z3 H3 H H 0 6.954 58.373 93.872 -6Z3 H4 H H 0 8.543 57.892 93.922 -6Z3 H5 H H 0 8.431 55.739 92.278 -6Z3 H6 H H 0 10.023 53.692 93.210 -6Z3 H7 H H 0 7.926 54.433 90.399 -6Z3 H8 H H 0 8.029 53.008 89.712 -6Z3 H9 H H 0 9.254 54.012 89.638 -6Z3 H10 H H 0 8.234 52.095 93.098 -6Z3 H11 H H 0 7.629 51.631 91.705 -6Z3 H12 H H 0 7.187 53.016 92.338 -6Z3 H13 H H 0 10.582 51.740 91.931 -6Z3 H14 H H 0 10.775 52.417 90.508 -6Z3 H15 H H 0 9.688 51.280 90.704 -6Z3 H16 H H 0 12.362 54.231 94.186 -6Z3 H17 H H 0 12.141 52.899 93.295 -6Z3 H18 H H 0 14.306 52.823 92.619 -6Z3 H19 H H 0 15.539 53.414 94.288 -6Z3 H20 H H 0 15.313 54.762 91.865 -6Z3 H21 H H 0 14.593 55.672 92.996 -6Z3 H22 H H 0 13.182 56.126 91.283 -6Z3 H23 H H 0 13.530 56.099 89.101 -6Z3 H24 H H 0 13.735 55.416 87.031 -6Z3 H25 H H 0 13.250 53.982 87.494 -6Z3 H26 H H 0 16.206 55.994 87.454 -6Z3 H27 H H 0 18.373 55.204 87.221 -6Z3 H28 H H 0 14.832 52.210 87.570 -6Z3 H29 H H 0 16.995 51.412 87.339 -6Z3 H30 H H 0 22.529 52.273 87.820 -6Z3 H31 H H 0 18.333 51.702 84.838 -6Z3 H32 H H 0 18.988 50.313 85.220 -6Z3 H33 H H 0 19.741 51.299 84.238 +6Z3 CAP C1 C CH2 0 6.819 56.781 95.184 +6Z3 CAQ C2 C CH2 0 6.882 57.062 93.734 +6Z3 CBK C3 C CT 0 6.875 55.629 94.209 +6Z3 CAJ C4 C CSP 0 5.651 54.884 94.011 +6Z3 NAE N1 N NSP 0 4.685 54.296 93.854 +6Z3 CAZ C5 C C 0 8.172 54.866 94.111 +6Z3 OAG O1 O O 0 8.781 54.585 95.150 +6Z3 NAW N2 N NH1 0 8.570 54.509 92.867 +6Z3 CBH C6 C CH1 0 9.769 53.745 92.518 +6Z3 CBJ C7 C CT 0 9.476 52.301 91.967 +6Z3 CAD C8 C CH3 0 8.550 52.294 90.730 +6Z3 CAB C9 C CH3 0 8.798 51.465 93.078 +6Z3 CAC C10 C CH3 0 10.793 51.585 91.584 +6Z3 CBA C11 C C 0 10.638 54.637 91.611 +6Z3 OAH O2 O O 0 10.111 55.144 90.627 +6Z3 N N3 N NH0 0 11.966 54.843 91.879 +6Z3 CD2 C12 C CH2 0 12.731 54.555 93.112 +6Z3 CG C13 C CH1 0 14.186 54.816 92.741 +6Z3 OD1 O3 O OH1 0 14.909 55.355 93.841 +6Z3 CB C14 C CH2 0 14.083 55.878 91.657 +6Z3 CA C15 C CH1 0 12.809 55.515 90.881 +6Z3 C C16 C C 0 13.118 54.657 89.647 +6Z3 O O4 O O 0 13.288 53.444 89.792 +6Z3 NAV N4 N NH1 0 13.223 55.276 88.463 +6Z3 CAR C17 C CH2 0 13.665 54.603 87.243 +6Z3 CBC C18 C CR6 0 15.147 54.303 87.229 +6Z3 CAK C19 C CR16 0 16.074 55.328 87.349 +6Z3 CAM C20 C CR16 0 17.431 55.067 87.339 +6Z3 CAL C21 C CR16 0 15.624 53.006 87.100 +6Z3 CAN C22 C CR16 0 16.983 52.745 87.081 +6Z3 CBD C23 C CR6 0 17.927 53.765 87.226 +6Z3 CBE C24 C CR5 0 19.396 53.503 87.199 +6Z3 SAX S1 S S2 0 20.481 54.626 87.959 +6Z3 CAO C25 C CR15 0 21.834 53.676 87.579 +6Z3 NAU N5 N N20 0 21.521 52.583 86.948 +6Z3 CBB C26 C CR5 0 20.170 52.445 86.755 +6Z3 CAA C27 C CH3 0 19.872 51.178 86.007 +6Z3 H1 H1 H H 0 7.622 56.965 95.720 +6Z3 H2 H2 H H 0 5.967 56.947 95.645 +6Z3 H3 H3 H H 0 6.069 57.402 93.299 +6Z3 H4 H4 H H 0 7.723 57.419 93.374 +6Z3 H5 H5 H H 0 8.089 54.770 92.194 +6Z3 H6 H6 H H 0 10.275 53.614 93.352 +6Z3 H7 H7 H H 0 7.698 52.717 90.950 +6Z3 H8 H8 H H 0 8.384 51.377 90.436 +6Z3 H9 H9 H H 0 8.968 52.791 90.001 +6Z3 H10 H10 H H 0 8.632 50.555 92.762 +6Z3 H11 H11 H H 0 7.946 51.871 93.330 +6Z3 H12 H12 H H 0 9.374 51.426 93.867 +6Z3 H13 H13 H H 0 10.611 50.658 91.333 +6Z3 H14 H14 H H 0 11.411 51.594 92.340 +6Z3 H15 H15 H H 0 11.212 52.034 90.826 +6Z3 H16 H16 H H 0 12.445 55.146 93.848 +6Z3 H17 H17 H H 0 12.614 53.617 93.394 +6Z3 H18 H18 H H 0 14.643 53.959 92.389 +6Z3 H19 H19 H H 0 15.085 54.747 94.396 +6Z3 H20 H20 H H 0 14.008 56.771 92.049 +6Z3 H21 H21 H H 0 14.868 55.855 91.074 +6Z3 H22 H22 H H 0 12.366 56.349 90.587 +6Z3 H23 H23 H H 0 13.019 56.136 88.378 +6Z3 H24 H24 H H 0 13.159 53.767 87.144 +6Z3 H25 H25 H H 0 13.450 55.176 86.476 +6Z3 H26 H26 H H 0 15.773 56.218 87.440 +6Z3 H27 H27 H H 0 18.036 55.794 87.423 +6Z3 H28 H28 H H 0 15.014 52.290 87.016 +6Z3 H29 H29 H H 0 17.273 51.850 87.005 +6Z3 H30 H30 H H 0 22.714 53.914 87.801 +6Z3 H31 H31 H H 0 19.194 50.674 86.480 +6Z3 H32 H32 H H 0 20.675 50.639 85.933 +6Z3 H33 H33 H H 0 19.549 51.395 85.120 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6Z3 CAP C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2 +6Z3 CAQ C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2 +6Z3 CBK C[3](C[3]C[3]HH)2(CNO)(CN) +6Z3 CAJ C(C[3]C[3]2C)(N) +6Z3 NAE N(CC[3]) +6Z3 CAZ C(C[3]C[3]2C)(NCH)(O) +6Z3 OAG O(CC[3]N) +6Z3 NAW N(CC[3]O)(CCCH)(H) +6Z3 CBH C(CN[5]O)(CC3)(NCH)(H) +6Z3 CBJ C(CCHN)(CH3)3 +6Z3 CAD C(CC3)(H)3 +6Z3 CAB C(CC3)(H)3 +6Z3 CAC C(CC3)(H)3 +6Z3 CBA C(N[5]C[5]2)(CCHN)(O) +6Z3 OAH O(CN[5]C) +6Z3 N N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|O<2>,3|H<1>} +6Z3 CD2 C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>} +6Z3 CG C[5](C[5]C[5]HH)(C[5]N[5]HH)(OH)(H){1|H<1>,2|C<3>} +6Z3 OD1 O(C[5]C[5]2H)(H) +6Z3 CB C[5](C[5]C[5]HO)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>} +6Z3 CA C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){1|O<2>,3|H<1>} +6Z3 C C(C[5]C[5]N[5]H)(NCH)(O) +6Z3 O O(CC[5]N) +6Z3 NAV N(CC[6a]HH)(CC[5]O)(H) +6Z3 CAR C(C[6a]C[6a]2)(NCH)(H)2 +6Z3 CBC C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +6Z3 CAK C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +6Z3 CAM C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|S<2>,2|C<3>} +6Z3 CAL C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +6Z3 CAN C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|S<2>,2|C<3>} +6Z3 CBD C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>} +6Z3 CBE C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){2|C<3>,3|H<1>} +6Z3 SAX S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H){1|C<4>,2|C<3>} +6Z3 CAO C[5a](N[5a]C[5a])(S[5a]C[5a])(H){1|C<3>,1|C<4>} +6Z3 NAU N[5a](C[5a]C[5a]C)(C[5a]S[5a]H){1|C<3>} +6Z3 CBB C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CH3){1|H<1>,2|C<3>} +6Z3 CAA C(C[5a]C[5a]N[5a])(H)3 +6Z3 H1 H(C[3]C[3]2H) +6Z3 H2 H(C[3]C[3]2H) +6Z3 H3 H(C[3]C[3]2H) +6Z3 H4 H(C[3]C[3]2H) +6Z3 H5 H(NCC) +6Z3 H6 H(CCCN) +6Z3 H7 H(CCHH) +6Z3 H8 H(CCHH) +6Z3 H9 H(CCHH) +6Z3 H10 H(CCHH) +6Z3 H11 H(CCHH) +6Z3 H12 H(CCHH) +6Z3 H13 H(CCHH) +6Z3 H14 H(CCHH) +6Z3 H15 H(CCHH) +6Z3 H16 H(C[5]C[5]N[5]H) +6Z3 H17 H(C[5]C[5]N[5]H) +6Z3 H18 H(C[5]C[5]2O) +6Z3 H19 H(OC[5]) +6Z3 H20 H(C[5]C[5]2H) +6Z3 H21 H(C[5]C[5]2H) +6Z3 H22 H(C[5]C[5]N[5]C) +6Z3 H23 H(NCC) +6Z3 H24 H(CC[6a]HN) +6Z3 H25 H(CC[6a]HN) +6Z3 H26 H(C[6a]C[6a]2) +6Z3 H27 H(C[6a]C[6a]2) +6Z3 H28 H(C[6a]C[6a]2) +6Z3 H29 H(C[6a]C[6a]2) +6Z3 H30 H(C[5a]N[5a]S[5a]) +6Z3 H31 H(CC[5a]HH) +6Z3 H32 H(CC[5a]HH) +6Z3 H33 H(CC[5a]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6Z3 CAO NAU DOUBLE y 1.347 0.0132 1.347 0.0132 -6Z3 NAU CBB SINGLE y 1.339 0.0200 1.339 0.0200 -6Z3 SAX CAO SINGLE y 1.695 0.0200 1.695 0.0200 -6Z3 CBB CAA SINGLE n 1.491 0.0100 1.491 0.0100 -6Z3 CBE CBB DOUBLE y 1.358 0.0182 1.358 0.0182 -6Z3 CBE SAX SINGLE y 1.695 0.0200 1.695 0.0200 -6Z3 CBD CBE SINGLE n 1.464 0.0100 1.464 0.0100 -6Z3 CAN CBD DOUBLE y 1.392 0.0100 1.392 0.0100 -6Z3 CAM CBD SINGLE y 1.392 0.0100 1.392 0.0100 -6Z3 CAL CAN SINGLE y 1.383 0.0100 1.383 0.0100 -6Z3 CAK CAM DOUBLE y 1.383 0.0100 1.383 0.0100 -6Z3 CBC CAL DOUBLE y 1.385 0.0100 1.385 0.0100 -6Z3 CBC CAK SINGLE y 1.385 0.0100 1.385 0.0100 -6Z3 CAR CBC SINGLE n 1.508 0.0100 1.508 0.0100 -6Z3 NAV CAR SINGLE n 1.455 0.0191 1.455 0.0191 -6Z3 C NAV SINGLE n 1.332 0.0100 1.332 0.0100 -6Z3 C O DOUBLE n 1.231 0.0100 1.231 0.0100 -6Z3 CA C SINGLE n 1.524 0.0100 1.524 0.0100 -6Z3 CB CA SINGLE n 1.536 0.0100 1.536 0.0100 -6Z3 CG CB SINGLE n 1.520 0.0100 1.520 0.0100 -6Z3 N CA SINGLE n 1.463 0.0100 1.463 0.0100 -6Z3 CG OD1 SINGLE n 1.420 0.0118 1.420 0.0118 -6Z3 CD2 CG SINGLE n 1.522 0.0100 1.522 0.0100 -6Z3 N CD2 SINGLE n 1.472 0.0100 1.472 0.0100 -6Z3 CBA N SINGLE n 1.338 0.0100 1.338 0.0100 -6Z3 CBA OAH DOUBLE n 1.227 0.0149 1.227 0.0149 -6Z3 CBH CBA SINGLE n 1.528 0.0100 1.528 0.0100 -6Z3 CBJ CAC SINGLE n 1.531 0.0109 1.531 0.0109 -6Z3 CBH CBJ SINGLE n 1.535 0.0162 1.535 0.0162 -6Z3 NAW CBH SINGLE n 1.454 0.0100 1.454 0.0100 -6Z3 CBJ CAD SINGLE n 1.531 0.0109 1.531 0.0109 -6Z3 CBJ CAB SINGLE n 1.531 0.0109 1.531 0.0109 -6Z3 CAZ NAW SINGLE n 1.339 0.0108 1.339 0.0108 -6Z3 CAZ OAG DOUBLE n 1.229 0.0108 1.229 0.0108 -6Z3 CBK CAZ SINGLE n 1.493 0.0195 1.493 0.0195 -6Z3 CAJ NAE TRIPLE n 1.149 0.0200 1.149 0.0200 -6Z3 CBK CAJ SINGLE n 1.445 0.0100 1.445 0.0100 -6Z3 CAQ CBK SINGLE n 1.500 0.0124 1.500 0.0124 -6Z3 CAP CBK SINGLE n 1.500 0.0124 1.500 0.0124 -6Z3 CAP CAQ SINGLE n 1.476 0.0100 1.476 0.0100 -6Z3 CAP H1 SINGLE n 1.089 0.0100 0.983 0.0100 -6Z3 CAP H2 SINGLE n 1.089 0.0100 0.983 0.0100 -6Z3 CAQ H3 SINGLE n 1.089 0.0100 0.983 0.0100 -6Z3 CAQ H4 SINGLE n 1.089 0.0100 0.983 0.0100 -6Z3 NAW H5 SINGLE n 1.016 0.0100 0.869 0.0200 -6Z3 CBH H6 SINGLE n 1.089 0.0100 0.990 0.0200 -6Z3 CAD H7 SINGLE n 1.089 0.0100 0.973 0.0146 -6Z3 CAD H8 SINGLE n 1.089 0.0100 0.973 0.0146 -6Z3 CAD H9 SINGLE n 1.089 0.0100 0.973 0.0146 -6Z3 CAB H10 SINGLE n 1.089 0.0100 0.973 0.0146 -6Z3 CAB H11 SINGLE n 1.089 0.0100 0.973 0.0146 -6Z3 CAB H12 SINGLE n 1.089 0.0100 0.973 0.0146 -6Z3 CAC H13 SINGLE n 1.089 0.0100 0.973 0.0146 -6Z3 CAC H14 SINGLE n 1.089 0.0100 0.973 0.0146 -6Z3 CAC H15 SINGLE n 1.089 0.0100 0.973 0.0146 -6Z3 CD2 H16 SINGLE n 1.089 0.0100 0.995 0.0200 -6Z3 CD2 H17 SINGLE n 1.089 0.0100 0.995 0.0200 -6Z3 CG H18 SINGLE n 1.089 0.0100 1.003 0.0200 -6Z3 OD1 H19 SINGLE n 0.970 0.0120 0.849 0.0200 -6Z3 CB H20 SINGLE n 1.089 0.0100 0.994 0.0200 -6Z3 CB H21 SINGLE n 1.089 0.0100 0.994 0.0200 -6Z3 CA H22 SINGLE n 1.089 0.0100 0.989 0.0105 -6Z3 NAV H23 SINGLE n 1.016 0.0100 0.873 0.0200 -6Z3 CAR H24 SINGLE n 1.089 0.0100 0.980 0.0169 -6Z3 CAR H25 SINGLE n 1.089 0.0100 0.980 0.0169 -6Z3 CAK H26 SINGLE n 1.082 0.0130 0.943 0.0173 -6Z3 CAM H27 SINGLE n 1.082 0.0130 0.941 0.0147 -6Z3 CAL H28 SINGLE n 1.082 0.0130 0.943 0.0173 -6Z3 CAN H29 SINGLE n 1.082 0.0130 0.941 0.0147 -6Z3 CAO H30 SINGLE n 1.082 0.0130 0.937 0.0100 -6Z3 CAA H31 SINGLE n 1.089 0.0100 0.970 0.0153 -6Z3 CAA H32 SINGLE n 1.089 0.0100 0.970 0.0153 -6Z3 CAA H33 SINGLE n 1.089 0.0100 0.970 0.0153 +6Z3 CAO NAU DOUBLE y 1.300 0.0100 1.300 0.0100 +6Z3 NAU CBB SINGLE y 1.337 0.0200 1.337 0.0200 +6Z3 SAX CAO SINGLE y 1.704 0.0100 1.704 0.0100 +6Z3 CBB CAA SINGLE n 1.497 0.0100 1.497 0.0100 +6Z3 CBE CBB DOUBLE y 1.372 0.0100 1.372 0.0100 +6Z3 CBE SAX SINGLE y 1.737 0.0100 1.737 0.0100 +6Z3 CBD CBE SINGLE n 1.480 0.0100 1.480 0.0100 +6Z3 CAN CBD DOUBLE y 1.393 0.0101 1.393 0.0101 +6Z3 CAM CBD SINGLE y 1.393 0.0101 1.393 0.0101 +6Z3 CAL CAN SINGLE y 1.383 0.0100 1.383 0.0100 +6Z3 CAK CAM DOUBLE y 1.383 0.0100 1.383 0.0100 +6Z3 CBC CAL DOUBLE y 1.389 0.0102 1.389 0.0102 +6Z3 CBC CAK SINGLE y 1.389 0.0102 1.389 0.0102 +6Z3 CAR CBC SINGLE n 1.509 0.0100 1.509 0.0100 +6Z3 NAV CAR SINGLE n 1.459 0.0100 1.459 0.0100 +6Z3 C NAV SINGLE n 1.333 0.0102 1.333 0.0102 +6Z3 C O DOUBLE n 1.230 0.0100 1.230 0.0100 +6Z3 CA C SINGLE n 1.528 0.0100 1.528 0.0100 +6Z3 CB CA SINGLE n 1.533 0.0100 1.533 0.0100 +6Z3 CG CB SINGLE n 1.523 0.0100 1.523 0.0100 +6Z3 N CA SINGLE n 1.461 0.0100 1.461 0.0100 +6Z3 CG OD1 SINGLE n 1.421 0.0100 1.421 0.0100 +6Z3 CD2 CG SINGLE n 1.523 0.0100 1.523 0.0100 +6Z3 N CD2 SINGLE n 1.469 0.0100 1.469 0.0100 +6Z3 CBA N SINGLE n 1.341 0.0126 1.341 0.0126 +6Z3 CBA OAH DOUBLE n 1.219 0.0136 1.219 0.0136 +6Z3 CBH CBA SINGLE n 1.527 0.0100 1.527 0.0100 +6Z3 CBJ CAC SINGLE n 1.532 0.0100 1.532 0.0100 +6Z3 CBH CBJ SINGLE n 1.550 0.0100 1.550 0.0100 +6Z3 NAW CBH SINGLE n 1.454 0.0100 1.454 0.0100 +6Z3 CBJ CAD SINGLE n 1.532 0.0100 1.532 0.0100 +6Z3 CBJ CAB SINGLE n 1.532 0.0100 1.532 0.0100 +6Z3 CAZ NAW SINGLE n 1.341 0.0122 1.341 0.0122 +6Z3 CAZ OAG DOUBLE n 1.229 0.0152 1.229 0.0152 +6Z3 CBK CAZ SINGLE n 1.500 0.0118 1.500 0.0118 +6Z3 CAJ NAE TRIPLE n 1.142 0.0100 1.142 0.0100 +6Z3 CBK CAJ SINGLE n 1.447 0.0100 1.447 0.0100 +6Z3 CAQ CBK SINGLE n 1.507 0.0141 1.507 0.0141 +6Z3 CAP CBK SINGLE n 1.507 0.0141 1.507 0.0141 +6Z3 CAP CAQ SINGLE n 1.478 0.0132 1.478 0.0132 +6Z3 CAP H1 SINGLE n 1.092 0.0100 0.983 0.0100 +6Z3 CAP H2 SINGLE n 1.092 0.0100 0.983 0.0100 +6Z3 CAQ H3 SINGLE n 1.092 0.0100 0.983 0.0100 +6Z3 CAQ H4 SINGLE n 1.092 0.0100 0.983 0.0100 +6Z3 NAW H5 SINGLE n 1.013 0.0120 0.865 0.0200 +6Z3 CBH H6 SINGLE n 1.092 0.0100 0.989 0.0195 +6Z3 CAD H7 SINGLE n 1.092 0.0100 0.975 0.0146 +6Z3 CAD H8 SINGLE n 1.092 0.0100 0.975 0.0146 +6Z3 CAD H9 SINGLE n 1.092 0.0100 0.975 0.0146 +6Z3 CAB H10 SINGLE n 1.092 0.0100 0.975 0.0146 +6Z3 CAB H11 SINGLE n 1.092 0.0100 0.975 0.0146 +6Z3 CAB H12 SINGLE n 1.092 0.0100 0.975 0.0146 +6Z3 CAC H13 SINGLE n 1.092 0.0100 0.975 0.0146 +6Z3 CAC H14 SINGLE n 1.092 0.0100 0.975 0.0146 +6Z3 CAC H15 SINGLE n 1.092 0.0100 0.975 0.0146 +6Z3 CD2 H16 SINGLE n 1.092 0.0100 0.986 0.0100 +6Z3 CD2 H17 SINGLE n 1.092 0.0100 0.986 0.0100 +6Z3 CG H18 SINGLE n 1.092 0.0100 1.033 0.0200 +6Z3 OD1 H19 SINGLE n 0.972 0.0180 0.839 0.0200 +6Z3 CB H20 SINGLE n 1.092 0.0100 0.978 0.0100 +6Z3 CB H21 SINGLE n 1.092 0.0100 0.978 0.0100 +6Z3 CA H22 SINGLE n 1.092 0.0100 0.989 0.0100 +6Z3 NAV H23 SINGLE n 1.013 0.0120 0.885 0.0200 +6Z3 CAR H24 SINGLE n 1.092 0.0100 0.981 0.0141 +6Z3 CAR H25 SINGLE n 1.092 0.0100 0.981 0.0141 +6Z3 CAK H26 SINGLE n 1.085 0.0150 0.944 0.0143 +6Z3 CAM H27 SINGLE n 1.085 0.0150 0.953 0.0200 +6Z3 CAL H28 SINGLE n 1.085 0.0150 0.944 0.0143 +6Z3 CAN H29 SINGLE n 1.085 0.0150 0.953 0.0200 +6Z3 CAO H30 SINGLE n 1.085 0.0150 0.938 0.0109 +6Z3 CAA H31 SINGLE n 1.092 0.0100 0.969 0.0140 +6Z3 CAA H32 SINGLE n 1.092 0.0100 0.969 0.0140 +6Z3 CAA H33 SINGLE n 1.092 0.0100 0.969 0.0140 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -181,139 +257,140 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6Z3 CBK CAP CAQ 60.323 1.50 -6Z3 CBK CAP H1 115.975 3.00 -6Z3 CBK CAP H2 115.975 3.00 -6Z3 CAQ CAP H1 117.661 1.50 -6Z3 CAQ CAP H2 117.661 1.50 -6Z3 H1 CAP H2 114.773 1.50 -6Z3 CBK CAQ CAP 60.323 1.50 -6Z3 CBK CAQ H3 115.975 3.00 -6Z3 CBK CAQ H4 115.975 3.00 -6Z3 CAP CAQ H3 117.661 1.50 -6Z3 CAP CAQ H4 117.661 1.50 -6Z3 H3 CAQ H4 114.773 1.50 -6Z3 CAZ CBK CAJ 117.180 1.54 -6Z3 CAZ CBK CAQ 118.746 2.87 -6Z3 CAZ CBK CAP 118.746 2.87 -6Z3 CAJ CBK CAQ 118.441 1.96 -6Z3 CAJ CBK CAP 118.441 1.96 -6Z3 CAQ CBK CAP 60.077 2.22 -6Z3 NAE CAJ CBK 176.886 1.93 -6Z3 NAW CAZ OAG 122.578 1.50 -6Z3 NAW CAZ CBK 115.419 1.71 -6Z3 OAG CAZ CBK 122.003 2.76 -6Z3 CBH NAW CAZ 122.506 2.35 -6Z3 CBH NAW H5 119.096 1.50 -6Z3 CAZ NAW H5 118.398 2.62 -6Z3 CBA CBH CBJ 111.511 2.91 -6Z3 CBA CBH NAW 111.249 2.34 -6Z3 CBA CBH H6 108.476 1.50 -6Z3 CBJ CBH NAW 111.308 2.28 -6Z3 CBJ CBH H6 106.578 1.50 -6Z3 NAW CBH H6 108.366 1.50 -6Z3 CAC CBJ CBH 109.921 1.92 -6Z3 CAC CBJ CAD 108.477 1.50 -6Z3 CAC CBJ CAB 108.477 1.50 -6Z3 CBH CBJ CAD 109.921 1.92 -6Z3 CBH CBJ CAB 109.921 1.92 -6Z3 CAD CBJ CAB 108.477 1.50 -6Z3 CBJ CAD H7 109.547 1.50 -6Z3 CBJ CAD H8 109.547 1.50 -6Z3 CBJ CAD H9 109.547 1.50 -6Z3 H7 CAD H8 109.377 1.50 -6Z3 H7 CAD H9 109.377 1.50 -6Z3 H8 CAD H9 109.377 1.50 -6Z3 CBJ CAB H10 109.547 1.50 -6Z3 CBJ CAB H11 109.547 1.50 -6Z3 CBJ CAB H12 109.547 1.50 -6Z3 H10 CAB H11 109.377 1.50 -6Z3 H10 CAB H12 109.377 1.50 -6Z3 H11 CAB H12 109.377 1.50 -6Z3 CBJ CAC H13 109.547 1.50 -6Z3 CBJ CAC H14 109.547 1.50 -6Z3 CBJ CAC H15 109.547 1.50 -6Z3 H13 CAC H14 109.377 1.50 -6Z3 H13 CAC H15 109.377 1.50 -6Z3 H14 CAC H15 109.377 1.50 -6Z3 N CBA OAH 121.351 1.50 -6Z3 N CBA CBH 117.407 1.50 -6Z3 OAH CBA CBH 121.242 1.50 -6Z3 CA N CD2 112.648 1.50 -6Z3 CA N CBA 120.894 1.99 -6Z3 CD2 N CBA 126.458 3.00 -6Z3 CG CD2 N 103.056 1.50 -6Z3 CG CD2 H16 111.058 1.50 -6Z3 CG CD2 H17 111.058 1.50 -6Z3 N CD2 H16 111.119 1.50 -6Z3 N CD2 H17 111.119 1.50 -6Z3 H16 CD2 H17 108.952 1.50 -6Z3 CB CG OD1 109.789 1.93 -6Z3 CB CG CD2 103.430 1.50 -6Z3 CB CG H18 111.491 1.54 -6Z3 OD1 CG CD2 110.264 2.19 -6Z3 OD1 CG H18 110.852 1.50 -6Z3 CD2 CG H18 111.046 1.50 -6Z3 CG OD1 H19 108.359 1.75 -6Z3 CA CB CG 104.630 1.72 -6Z3 CA CB H20 110.835 1.50 -6Z3 CA CB H21 110.835 1.50 -6Z3 CG CB H20 110.841 1.50 -6Z3 CG CB H21 110.841 1.50 -6Z3 H20 CB H21 109.113 1.50 -6Z3 C CA CB 111.469 1.50 -6Z3 C CA N 112.246 1.50 -6Z3 C CA H22 109.755 1.50 -6Z3 CB CA N 102.944 1.50 -6Z3 CB CA H22 110.351 1.50 -6Z3 N CA H22 110.260 1.50 -6Z3 NAV C O 123.767 1.50 -6Z3 NAV C CA 115.131 1.50 -6Z3 O C CA 121.102 1.50 -6Z3 CAR NAV C 121.597 1.50 -6Z3 CAR NAV H23 118.764 2.16 -6Z3 C NAV H23 119.639 3.00 -6Z3 CBC CAR NAV 113.086 1.80 -6Z3 CBC CAR H24 109.073 1.50 -6Z3 CBC CAR H25 109.073 1.50 -6Z3 NAV CAR H24 108.896 1.50 -6Z3 NAV CAR H25 108.896 1.50 -6Z3 H24 CAR H25 107.860 1.50 -6Z3 CAL CBC CAK 118.458 1.50 -6Z3 CAL CBC CAR 120.771 1.50 -6Z3 CAK CBC CAR 120.771 1.50 -6Z3 CAM CAK CBC 120.805 1.50 -6Z3 CAM CAK H26 119.520 1.50 -6Z3 CBC CAK H26 119.676 1.50 -6Z3 CBD CAM CAK 120.529 1.50 -6Z3 CBD CAM H27 119.685 1.50 -6Z3 CAK CAM H27 119.786 1.50 -6Z3 CAN CAL CBC 120.805 1.50 -6Z3 CAN CAL H28 119.520 1.50 -6Z3 CBC CAL H28 119.676 1.50 -6Z3 CBD CAN CAL 120.529 1.50 -6Z3 CBD CAN H29 119.685 1.50 -6Z3 CAL CAN H29 119.786 1.50 -6Z3 CBE CBD CAN 120.563 1.61 -6Z3 CBE CBD CAM 120.563 1.61 -6Z3 CAN CBD CAM 118.874 1.50 -6Z3 CBB CBE SAX 108.231 3.00 -6Z3 CBB CBE CBD 131.956 1.91 -6Z3 SAX CBE CBD 119.813 3.00 -6Z3 CAO SAX CBE 108.231 3.00 -6Z3 NAU CAO SAX 108.231 3.00 -6Z3 NAU CAO H30 126.944 1.50 -6Z3 SAX CAO H30 124.825 3.00 -6Z3 CAO NAU CBB 105.795 1.50 -6Z3 NAU CBB CAA 120.549 1.50 -6Z3 NAU CBB CBE 109.511 1.50 -6Z3 CAA CBB CBE 129.939 2.84 -6Z3 CBB CAA H31 109.591 1.50 -6Z3 CBB CAA H32 109.591 1.50 -6Z3 CBB CAA H33 109.591 1.50 -6Z3 H31 CAA H32 109.354 1.50 -6Z3 H31 CAA H33 109.354 1.50 -6Z3 H32 CAA H33 109.354 1.50 +6Z3 CBK CAP CAQ 60.445 1.50 +6Z3 CBK CAP H1 117.619 1.50 +6Z3 CBK CAP H2 117.619 1.50 +6Z3 CAQ CAP H1 117.665 1.50 +6Z3 CAQ CAP H2 117.665 1.50 +6Z3 H1 CAP H2 114.773 1.50 +6Z3 CBK CAQ CAP 60.445 1.50 +6Z3 CBK CAQ H3 117.619 1.50 +6Z3 CBK CAQ H4 117.619 1.50 +6Z3 CAP CAQ H3 117.665 1.50 +6Z3 CAP CAQ H4 117.665 1.50 +6Z3 H3 CAQ H4 114.773 1.50 +6Z3 CAZ CBK CAJ 117.569 3.00 +6Z3 CAZ CBK CAQ 116.491 1.50 +6Z3 CAZ CBK CAP 116.491 1.50 +6Z3 CAJ CBK CAQ 116.686 2.77 +6Z3 CAJ CBK CAP 116.686 2.77 +6Z3 CAQ CBK CAP 59.110 2.02 +6Z3 NAE CAJ CBK 180.000 3.00 +6Z3 NAW CAZ OAG 124.014 2.92 +6Z3 NAW CAZ CBK 116.062 3.00 +6Z3 OAG CAZ CBK 119.924 1.54 +6Z3 CBH NAW CAZ 121.107 3.00 +6Z3 CBH NAW H5 118.909 3.00 +6Z3 CAZ NAW H5 119.985 3.00 +6Z3 CBA CBH CBJ 113.858 1.59 +6Z3 CBA CBH NAW 110.007 1.50 +6Z3 CBA CBH H6 108.031 1.50 +6Z3 CBJ CBH NAW 111.258 3.00 +6Z3 CBJ CBH H6 107.833 1.50 +6Z3 NAW CBH H6 108.966 1.50 +6Z3 CAC CBJ CBH 109.868 3.00 +6Z3 CAC CBJ CAD 108.880 1.55 +6Z3 CAC CBJ CAB 108.880 1.55 +6Z3 CBH CBJ CAD 109.868 3.00 +6Z3 CBH CBJ CAB 109.868 3.00 +6Z3 CAD CBJ CAB 108.880 1.55 +6Z3 CBJ CAD H7 109.526 1.50 +6Z3 CBJ CAD H8 109.526 1.50 +6Z3 CBJ CAD H9 109.526 1.50 +6Z3 H7 CAD H8 109.371 1.86 +6Z3 H7 CAD H9 109.371 1.86 +6Z3 H8 CAD H9 109.371 1.86 +6Z3 CBJ CAB H10 109.526 1.50 +6Z3 CBJ CAB H11 109.526 1.50 +6Z3 CBJ CAB H12 109.526 1.50 +6Z3 H10 CAB H11 109.371 1.86 +6Z3 H10 CAB H12 109.371 1.86 +6Z3 H11 CAB H12 109.371 1.86 +6Z3 CBJ CAC H13 109.526 1.50 +6Z3 CBJ CAC H14 109.526 1.50 +6Z3 CBJ CAC H15 109.526 1.50 +6Z3 H13 CAC H14 109.371 1.86 +6Z3 H13 CAC H15 109.371 1.86 +6Z3 H14 CAC H15 109.371 1.86 +6Z3 N CBA OAH 121.472 1.50 +6Z3 N CBA CBH 118.110 1.50 +6Z3 OAH CBA CBH 120.418 1.50 +6Z3 CA N CD2 111.611 1.50 +6Z3 CA N CBA 120.771 3.00 +6Z3 CD2 N CBA 127.617 1.50 +6Z3 CG CD2 N 102.582 1.50 +6Z3 CG CD2 H16 111.096 1.50 +6Z3 CG CD2 H17 111.096 1.50 +6Z3 N CD2 H16 111.109 1.50 +6Z3 N CD2 H17 111.109 1.50 +6Z3 H16 CD2 H17 109.139 1.50 +6Z3 CB CG OD1 109.501 3.00 +6Z3 CB CG CD2 103.077 1.50 +6Z3 CB CG H18 111.526 1.52 +6Z3 OD1 CG CD2 110.301 3.00 +6Z3 OD1 CG H18 110.811 1.50 +6Z3 CD2 CG H18 111.424 1.50 +6Z3 CG OD1 H19 108.853 2.92 +6Z3 CA CB CG 104.007 2.69 +6Z3 CA CB H20 110.985 1.50 +6Z3 CA CB H21 110.985 1.50 +6Z3 CG CB H20 110.965 1.50 +6Z3 CG CB H21 110.965 1.50 +6Z3 H20 CB H21 109.056 1.50 +6Z3 C CA CB 111.127 3.00 +6Z3 C CA N 112.728 3.00 +6Z3 C CA H22 109.504 1.94 +6Z3 CB CA N 103.060 1.50 +6Z3 CB CA H22 110.012 1.50 +6Z3 N CA H22 109.771 1.50 +6Z3 NAV C O 122.851 1.55 +6Z3 NAV C CA 116.543 3.00 +6Z3 O C CA 120.606 2.47 +6Z3 CAR NAV C 121.937 1.50 +6Z3 CAR NAV H23 118.786 3.00 +6Z3 C NAV H23 119.278 3.00 +6Z3 CBC CAR NAV 113.613 2.10 +6Z3 CBC CAR H24 109.042 1.50 +6Z3 CBC CAR H25 109.042 1.50 +6Z3 NAV CAR H24 108.635 1.50 +6Z3 NAV CAR H25 108.635 1.50 +6Z3 H24 CAR H25 107.905 1.50 +6Z3 CAL CBC CAK 118.471 1.50 +6Z3 CAL CBC CAR 120.765 1.67 +6Z3 CAK CBC CAR 120.765 1.67 +6Z3 CAM CAK CBC 120.784 1.50 +6Z3 CAM CAK H26 119.568 1.50 +6Z3 CBC CAK H26 119.648 1.50 +6Z3 CBD CAM CAK 121.012 1.50 +6Z3 CBD CAM H27 119.393 1.50 +6Z3 CAK CAM H27 119.595 1.50 +6Z3 CAN CAL CBC 120.784 1.50 +6Z3 CAN CAL H28 119.568 1.50 +6Z3 CBC CAL H28 119.648 1.50 +6Z3 CBD CAN CAL 121.012 1.50 +6Z3 CBD CAN H29 119.393 1.50 +6Z3 CAL CAN H29 119.595 1.50 +6Z3 CBE CBD CAN 121.031 1.50 +6Z3 CBE CBD CAM 121.031 1.50 +6Z3 CAN CBD CAM 117.937 1.50 +6Z3 CBB CBE SAX 107.560 1.50 +6Z3 CBB CBE CBD 131.110 1.66 +6Z3 SAX CBE CBD 121.331 2.16 +6Z3 CAO SAX CBE 99.621 3.00 +6Z3 NAU CAO SAX 112.464 1.50 +6Z3 NAU CAO H30 123.801 1.50 +6Z3 SAX CAO H30 123.734 1.50 +6Z3 CAO NAU CBB 108.320 1.50 +6Z3 NAU CBB CAA 118.391 3.00 +6Z3 NAU CBB CBE 112.036 1.50 +6Z3 CAA CBB CBE 129.573 3.00 +6Z3 CBB CAA H31 109.455 1.50 +6Z3 CBB CAA H32 109.455 1.50 +6Z3 CBB CAA H33 109.455 1.50 +6Z3 H31 CAA H32 109.316 1.72 +6Z3 H31 CAA H33 109.316 1.72 +6Z3 H32 CAA H33 109.316 1.72 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -324,40 +401,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6Z3 sp3_sp3_28 CAQ CAP CBK CAZ 60.000 10.0 3 -6Z3 sp2_sp3_37 N CBA CBH CBJ 0.000 10.0 6 -6Z3 sp2_sp3_36 CBA N CD2 H17 60.000 10.0 6 -6Z3 sp2_sp3_5 CBA N CA C -60.000 10.0 6 -6Z3 sp3_sp3_20 N CD2 CG OD1 60.000 10.0 3 -6Z3 sp3_sp3_48 H18 CG OD1 H19 -60.000 10.0 3 -6Z3 sp3_sp3_11 CA CB CG OD1 180.000 10.0 3 -6Z3 sp3_sp3_4 C CA CB CG 180.000 10.0 3 -6Z3 sp3_sp3_40 H3 CAQ CBK CAJ 180.000 10.0 3 -6Z3 sp2_sp3_27 NAV C CA H22 -120.000 10.0 6 -6Z3 sp2_sp3_25 NAV C CA CB 0.000 10.0 6 -6Z3 sp2_sp3_22 H23 NAV CAR H24 180.000 10.0 6 -6Z3 sp2_sp3_16 CAK CBC CAR H24 -30.000 10.0 6 -6Z3 const_36 H26 CAK CBC CAR 0.000 10.0 2 -6Z3 const_sp2_sp2_2 CAN CAL CBC CAR 180.000 5.0 2 -6Z3 const_17 CBC CAK CAM CBD 0.000 10.0 2 -6Z3 const_14 CAK CAM CBD CBE 180.000 10.0 2 -6Z3 const_sp2_sp2_5 CBC CAL CAN CBD 0.000 5.0 2 -6Z3 const_10 CAL CAN CBD CBE 180.000 10.0 2 -6Z3 sp2_sp3_52 OAG CAZ CBK CAQ 180.000 10.0 6 -6Z3 sp2_sp2_3 CAM CBD CBE CBB 0.000 5.0 2 -6Z3 sp2_sp2_1 CAN CBD CBE CBB 180.000 5.0 2 -6Z3 const_23 CAA CBB CBE SAX 180.000 10.0 2 -6Z3 const_29 NAU CAO SAX CBE 0.000 10.0 2 -6Z3 const_27 SAX CAO NAU CBB 0.000 10.0 2 -6Z3 const_26 CAA CBB NAU CAO 180.000 10.0 2 -6Z3 sp2_sp3_9 NAU CBB CAA H33 30.000 10.0 6 -6Z3 sp2_sp3_49 NAW CAZ CBK CAQ 0.000 10.0 6 -6Z3 sp2_sp3_45 CAZ NAW CBH H6 -120.000 10.0 6 -6Z3 sp2_sp3_42 OAH CBA CBH H6 60.000 10.0 6 -6Z3 sp3_sp3_61 NAW CBH CBJ CAD 60.000 10.0 3 -6Z3 sp3_sp3_69 H7 CAD CBJ CAB 60.000 10.0 3 -6Z3 sp3_sp3_79 H11 CAB CBJ CBH 60.000 10.0 3 -6Z3 sp3_sp3_51 H13 CAC CBJ CAB 60.000 10.0 3 +6Z3 sp3_sp3_1 CAQ CAP CBK CAZ 60.000 10.0 3 +6Z3 sp2_sp2_1 OAH CBA N CA 0.000 5.0 2 +6Z3 sp2_sp3_1 CBA N CD2 CG 180.000 20.0 6 +6Z3 sp2_sp3_2 CBA N CA C -60.000 20.0 6 +6Z3 sp3_sp3_2 N CD2 CG OD1 60.000 10.0 3 +6Z3 sp3_sp3_3 CB CG OD1 H19 180.000 10.0 3 +6Z3 sp3_sp3_4 CA CB CG OD1 180.000 10.0 3 +6Z3 sp3_sp3_5 C CA CB CG 180.000 10.0 3 +6Z3 sp3_sp3_6 CAP CAQ CBK CAZ 60.000 10.0 3 +6Z3 sp2_sp3_3 NAV C CA CB 0.000 20.0 6 +6Z3 sp2_sp2_2 O C NAV CAR 0.000 5.0 2 +6Z3 sp2_sp3_4 C NAV CAR CBC 120.000 20.0 6 +6Z3 sp2_sp3_5 CAL CBC CAR NAV -90.000 20.0 6 +6Z3 const_0 CAM CAK CBC CAR 180.000 0.0 1 +6Z3 const_1 CAN CAL CBC CAR 180.000 0.0 1 +6Z3 const_2 CBC CAK CAM CBD 0.000 0.0 1 +6Z3 const_3 CAK CAM CBD CBE 180.000 0.0 1 +6Z3 const_4 CBC CAL CAN CBD 0.000 0.0 1 +6Z3 const_5 CAL CAN CBD CBE 180.000 0.0 1 +6Z3 sp2_sp3_6 NAW CAZ CBK CAJ 120.000 20.0 6 +6Z3 sp2_sp2_3 CAN CBD CBE CBB 180.000 5.0 2 +6Z3 const_6 CBB CBE SAX CAO 0.000 0.0 1 +6Z3 const_7 CAA CBB CBE SAX 180.000 0.0 1 +6Z3 const_8 NAU CAO SAX CBE 0.000 0.0 1 +6Z3 const_9 SAX CAO NAU CBB 0.000 0.0 1 +6Z3 const_10 CAA CBB NAU CAO 180.000 0.0 1 +6Z3 sp2_sp3_7 NAU CBB CAA H31 150.000 20.0 6 +6Z3 sp2_sp2_4 OAG CAZ NAW CBH 0.000 5.0 2 +6Z3 sp2_sp3_8 CAZ NAW CBH CBA 0.000 20.0 6 +6Z3 sp2_sp3_9 OAH CBA CBH CBJ 180.000 20.0 6 +6Z3 sp3_sp3_7 CBA CBH CBJ CAC -60.000 10.0 3 +6Z3 sp3_sp3_8 H7 CAD CBJ CAC 180.000 10.0 3 +6Z3 sp3_sp3_9 H10 CAB CBJ CAC -60.000 10.0 3 +6Z3 sp3_sp3_10 H13 CAC CBJ CBH 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -366,78 +444,106 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -6Z3 chir_1 CBK CAZ CAJ CAQ both -6Z3 chir_2 CBH NAW CBA CBJ positive -6Z3 chir_3 CBJ CBH CAC CAD both -6Z3 chir_4 CG OD1 CD2 CB negative -6Z3 chir_5 CA N C CB positive +6Z3 chir_1 CBH NAW CBA CBJ positive +6Z3 chir_2 CG OD1 CD2 CB negative +6Z3 chir_3 CA N C CB positive +6Z3 chir_4 CBK CAZ CAJ CAQ both +6Z3 chir_5 CBJ CBH CAC CAD both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -6Z3 plan-1 CAK 0.020 -6Z3 plan-1 CAL 0.020 -6Z3 plan-1 CAM 0.020 -6Z3 plan-1 CAN 0.020 -6Z3 plan-1 CAR 0.020 -6Z3 plan-1 CBC 0.020 -6Z3 plan-1 CBD 0.020 -6Z3 plan-1 CBE 0.020 -6Z3 plan-1 H26 0.020 -6Z3 plan-1 H27 0.020 -6Z3 plan-1 H28 0.020 -6Z3 plan-1 H29 0.020 -6Z3 plan-2 CAA 0.020 -6Z3 plan-2 CAO 0.020 -6Z3 plan-2 CBB 0.020 -6Z3 plan-2 CBD 0.020 -6Z3 plan-2 CBE 0.020 -6Z3 plan-2 H30 0.020 -6Z3 plan-2 NAU 0.020 -6Z3 plan-2 SAX 0.020 -6Z3 plan-3 CAZ 0.020 -6Z3 plan-3 CBK 0.020 -6Z3 plan-3 NAW 0.020 -6Z3 plan-3 OAG 0.020 -6Z3 plan-4 CAZ 0.020 -6Z3 plan-4 CBH 0.020 -6Z3 plan-4 H5 0.020 -6Z3 plan-4 NAW 0.020 -6Z3 plan-5 CBA 0.020 -6Z3 plan-5 CBH 0.020 -6Z3 plan-5 N 0.020 -6Z3 plan-5 OAH 0.020 -6Z3 plan-6 CA 0.020 -6Z3 plan-6 CBA 0.020 -6Z3 plan-6 CD2 0.020 -6Z3 plan-6 N 0.020 -6Z3 plan-7 C 0.020 -6Z3 plan-7 CA 0.020 -6Z3 plan-7 NAV 0.020 -6Z3 plan-7 O 0.020 -6Z3 plan-8 C 0.020 -6Z3 plan-8 CAR 0.020 -6Z3 plan-8 H23 0.020 -6Z3 plan-8 NAV 0.020 +6Z3 plan-1 CAK 0.020 +6Z3 plan-1 CAL 0.020 +6Z3 plan-1 CAM 0.020 +6Z3 plan-1 CAN 0.020 +6Z3 plan-1 CAR 0.020 +6Z3 plan-1 CBC 0.020 +6Z3 plan-1 CBD 0.020 +6Z3 plan-1 CBE 0.020 +6Z3 plan-1 H26 0.020 +6Z3 plan-1 H27 0.020 +6Z3 plan-1 H28 0.020 +6Z3 plan-1 H29 0.020 +6Z3 plan-2 CAA 0.020 +6Z3 plan-2 CAO 0.020 +6Z3 plan-2 CBB 0.020 +6Z3 plan-2 CBD 0.020 +6Z3 plan-2 CBE 0.020 +6Z3 plan-2 H30 0.020 +6Z3 plan-2 NAU 0.020 +6Z3 plan-2 SAX 0.020 +6Z3 plan-3 CAZ 0.020 +6Z3 plan-3 CBK 0.020 +6Z3 plan-3 NAW 0.020 +6Z3 plan-3 OAG 0.020 +6Z3 plan-4 CAZ 0.020 +6Z3 plan-4 CBH 0.020 +6Z3 plan-4 H5 0.020 +6Z3 plan-4 NAW 0.020 +6Z3 plan-5 CBA 0.020 +6Z3 plan-5 CBH 0.020 +6Z3 plan-5 N 0.020 +6Z3 plan-5 OAH 0.020 +6Z3 plan-6 CA 0.020 +6Z3 plan-6 CBA 0.020 +6Z3 plan-6 CD2 0.020 +6Z3 plan-6 N 0.020 +6Z3 plan-7 C 0.020 +6Z3 plan-7 CA 0.020 +6Z3 plan-7 NAV 0.020 +6Z3 plan-7 O 0.020 +6Z3 plan-8 C 0.020 +6Z3 plan-8 CAR 0.020 +6Z3 plan-8 H23 0.020 +6Z3 plan-8 NAV 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6Z3 ring-1 CAP NO +6Z3 ring-1 CAQ NO +6Z3 ring-1 CBK NO +6Z3 ring-2 N NO +6Z3 ring-2 CD2 NO +6Z3 ring-2 CG NO +6Z3 ring-2 CB NO +6Z3 ring-2 CA NO +6Z3 ring-3 CBC YES +6Z3 ring-3 CAK YES +6Z3 ring-3 CAM YES +6Z3 ring-3 CAL YES +6Z3 ring-3 CAN YES +6Z3 ring-3 CBD YES +6Z3 ring-4 CBE YES +6Z3 ring-4 SAX YES +6Z3 ring-4 CAO YES +6Z3 ring-4 NAU YES +6Z3 ring-4 CBB YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -6Z3 InChI InChI 1.03 InChI=1S/C27H33N5O4S/c1-16-21(37-15-30-16)18-7-5-17(6-8-18)12-29-23(34)20-11-19(33)13-32(20)24(35)22(26(2,3)4)31-25(36)27(14-28)9-10-27/h5-8,15,19-20,22,33H,9-13H2,1-4H3,(H,29,34)(H,31,36)/t19-,20+,22-/m1/s1 -6Z3 InChIKey InChI 1.03 NDVQUNZCNAMROD-RZUBCFFCSA-N -6Z3 SMILES_CANONICAL CACTVS 3.385 Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4(CC4)C#N)C(C)(C)C)cc2 -6Z3 SMILES CACTVS 3.385 Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)C4(CC4)C#N)C(C)(C)C)cc2 -6Z3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C4(CC4)C#N)O -6Z3 SMILES "OpenEye OEToolkits" 2.0.5 Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C4(CC4)C#N)O +6Z3 InChI InChI 1.03 "InChI=1S/C27H33N5O4S/c1-16-21(37-15-30-16)18-7-5-17(6-8-18)12-29-23(34)20-11-19(33)13-32(20)24(35)22(26(2,3)4)31-25(36)27(14-28)9-10-27/h5-8,15,19-20,22,33H,9-13H2,1-4H3,(H,29,34)(H,31,36)/t19-,20+,22-/m1/s1" +6Z3 InChIKey InChI 1.03 NDVQUNZCNAMROD-RZUBCFFCSA-N +6Z3 SMILES_CANONICAL CACTVS 3.385 "Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4(CC4)C#N)C(C)(C)C)cc2" +6Z3 SMILES CACTVS 3.385 "Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)C4(CC4)C#N)C(C)(C)C)cc2" +6Z3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C4(CC4)C#N)O" +6Z3 SMILES "OpenEye OEToolkits" 2.0.5 "Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C4(CC4)C#N)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6Z3 acedrg 243 "dictionary generator" -6Z3 acedrg_database 11 "data source" -6Z3 rdkit 2017.03.2 "Chemoinformatics tool" -6Z3 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6Z3 acedrg 326 "dictionary generator" +6Z3 acedrg_database 12 "data source" +6Z3 rdkit 2023.03.3 "Chemoinformatics tool" +6Z3 servalcat 0.4.120 'optimization tool' diff --git a/6/6Z6.cif b/6/6Z6.cif index 54cef72ce..9abe80291 100644 --- a/6/6Z6.cif +++ b/6/6Z6.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,141 +7,202 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6Z6 6Z6 2-Amino-5,6,7,8-tetrahydro-4-(4-methoxyphenyl)-7-(naphthalen-1-yl)-5-oxo-4H-chromene-3-carbonitrile NON-POLYMER 54 32 . -# +6Z6 6Z6 "2-Amino-5,6,7,8-tetrahydro-4-(4-methoxyphenyl)-7-(naphthalen-1-yl)-5-oxo-4H-chromene-3-carbonitrile" NON-POLYMER 54 32 . + data_comp_6Z6 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6Z6 N1 N NSP 0 -42.934 455.812 1.759 -6Z6 C2 C CR16 0 -39.860 459.648 -0.137 -6Z6 O2 O O2 0 -40.668 457.434 5.650 -6Z6 C4 C CR6 0 -40.057 458.513 1.993 -6Z6 C5 C CR16 0 -40.508 459.704 2.546 -6Z6 C6 C CR16 0 -40.641 460.856 1.787 -6Z6 O1 O O 0 -37.076 457.438 2.574 -6Z6 C9 C CR6 0 -37.501 457.569 3.720 -6Z6 C8 C CR66 0 -38.940 457.471 4.002 -6Z6 C13 C CR66 0 -39.344 457.574 5.273 -6Z6 C14 C CR6 0 -41.580 456.959 4.743 -6Z6 N N NH2 0 -42.737 456.680 5.358 -6Z6 C15 C CR6 0 -41.254 456.816 3.406 -6Z6 C16 C CSP 0 -42.199 456.264 2.518 -6Z6 C7 C CH1 0 -39.918 457.257 2.850 -6Z6 C3 C CR16 0 -39.736 458.508 0.643 -6Z6 C1 C CR6 0 -40.313 460.835 0.432 -6Z6 O O O2 0 -40.401 461.897 -0.435 -6Z6 C C CH3 0 -40.693 463.202 0.061 -6Z6 C10 C CH2 0 -36.513 457.847 4.816 -6Z6 C11 C CH1 0 -37.022 457.439 6.215 -6Z6 C12 C CH2 0 -38.477 457.868 6.446 -6Z6 C17 C CR6 0 -36.062 457.790 7.349 -6Z6 C18 C CR16 0 -35.472 456.755 8.056 -6Z6 C19 C CR16 0 -34.571 456.973 9.115 -6Z6 C20 C CR16 0 -34.251 458.241 9.474 -6Z6 C21 C CR66 0 -34.810 459.355 8.798 -6Z6 C26 C CR66 0 -35.731 459.148 7.715 -6Z6 C22 C CR16 0 -34.463 460.674 9.187 -6Z6 C23 C CR16 0 -34.990 461.754 8.550 -6Z6 C24 C CR16 0 -35.892 461.575 7.489 -6Z6 C25 C CR16 0 -36.250 460.319 7.086 -6Z6 H1 H H 0 -39.637 459.620 -1.052 -6Z6 H2 H H 0 -40.731 459.731 3.457 -6Z6 H3 H H 0 -40.952 461.648 2.192 -6Z6 H4 H H 0 -43.060 457.236 5.942 -6Z6 H5 H H 0 -43.160 455.945 5.172 -6Z6 H22 H H 0 -39.567 456.531 2.285 -6Z6 H6 H H 0 -39.428 457.716 0.246 -6Z6 H7 H H 0 -40.040 463.447 0.737 -6Z6 H8 H H 0 -41.582 463.209 0.452 -6Z6 H9 H H 0 -40.657 463.840 -0.670 -6Z6 H10 H H 0 -36.297 458.789 4.810 -6Z6 H11 H H 0 -35.696 457.360 4.631 -6Z6 H12 H H 0 -37.046 456.452 6.178 -6Z6 H13 H H 0 -38.825 457.399 7.221 -6Z6 H14 H H 0 -38.518 458.817 6.636 -6Z6 H15 H H 0 -35.681 455.867 7.824 -6Z6 H16 H H 0 -34.189 456.238 9.576 -6Z6 H17 H H 0 -33.647 458.386 10.184 -6Z6 H18 H H 0 -33.858 460.803 9.899 -6Z6 H19 H H 0 -34.749 462.625 8.821 -6Z6 H20 H H 0 -36.254 462.328 7.051 -6Z6 H21 H H 0 -36.853 460.234 6.376 +6Z6 N1 N1 N NSP 0 3.459 4.969 0.324 +6Z6 C2 C1 C CR16 0 4.791 0.705 -2.205 +6Z6 O2 O1 O O 0 0.294 1.921 2.163 +6Z6 C4 C2 C CR6 0 2.984 1.257 -0.693 +6Z6 C5 C3 C CR16 0 3.570 0.424 0.247 +6Z6 C6 C4 C CR16 0 4.742 -0.262 -0.018 +6Z6 O1 O2 O O 0 0.439 0.205 -2.254 +6Z6 C9 C5 C CR6 0 0.013 0.174 -1.102 +6Z6 C8 C6 C CR66 0 0.543 1.077 -0.064 +6Z6 C13 C7 C CR66 0 -0.043 1.053 1.143 +6Z6 C14 C8 C CR6 0 1.245 2.892 1.942 +6Z6 N N2 N NH2 0 1.393 3.636 3.045 +6Z6 C15 C9 C CR6 0 1.868 3.011 0.740 +6Z6 C16 C10 C CSP 0 2.747 4.093 0.510 +6Z6 C7 C11 C CH1 0 1.686 2.011 -0.391 +6Z6 C3 C12 C CR16 0 3.618 1.381 -1.919 +6Z6 C1 C13 C CR6 0 5.367 -0.129 -1.248 +6Z6 O O3 O O 0 6.514 -0.886 -1.318 +6Z6 C C14 C CH3 0 7.329 -0.912 -2.496 +6Z6 C10 C15 C CH2 0 -1.065 -0.824 -0.771 +6Z6 C11 C16 C CH1 0 -1.962 -0.401 0.388 +6Z6 C12 C17 C CH2 0 -1.105 0.119 1.570 +6Z6 C17 C18 C CR6 0 -3.050 -1.440 0.684 +6Z6 C18 C19 C CR16 0 -2.721 -2.577 1.383 +6Z6 C19 C20 C CR16 0 -3.649 -3.577 1.693 +6Z6 C20 C21 C CR16 0 -4.928 -3.450 1.294 +6Z6 C21 C22 C CR66 0 -5.352 -2.319 0.563 +6Z6 C26 C23 C CR66 0 -4.416 -1.286 0.240 +6Z6 C22 C24 C CR16 0 -6.701 -2.208 0.151 +6Z6 C23 C25 C CR16 0 -7.130 -1.134 -0.554 +6Z6 C24 C26 C CR16 0 -6.238 -0.112 -0.882 +6Z6 C25 C27 C CR16 0 -4.930 -0.181 -0.501 +6Z6 H1 H1 H H 0 5.193 0.815 -3.050 +6Z6 H2 H2 H H 0 3.161 0.321 1.087 +6Z6 H3 H3 H H 0 5.117 -0.821 0.641 +6Z6 H4 H4 H H 0 0.926 3.458 3.762 +6Z6 H5 H5 H H 0 1.955 4.302 3.066 +6Z6 H22 H22 H H 0 1.429 2.518 -1.193 +6Z6 H6 H6 H H 0 3.243 1.939 -2.575 +6Z6 H7 H7 H H 0 6.805 -1.238 -3.245 +6Z6 H8 H8 H H 0 8.087 -1.501 -2.350 +6Z6 H9 H9 H H 0 7.649 -0.016 -2.689 +6Z6 H10 H10 H H 0 -0.648 -1.672 -0.553 +6Z6 H11 H11 H H 0 -1.614 -0.963 -1.557 +6Z6 H12 H12 H H 0 -2.404 0.378 0.032 +6Z6 H13 H13 H H 0 -1.686 0.566 2.206 +6Z6 H14 H14 H H 0 -0.694 -0.633 2.024 +6Z6 H15 H15 H H 0 -1.837 -2.690 1.671 +6Z6 H16 H16 H H 0 -3.379 -4.340 2.181 +6Z6 H17 H17 H H 0 -5.552 -4.128 1.503 +6Z6 H18 H18 H H 0 -7.309 -2.896 0.368 +6Z6 H19 H19 H H 0 -8.033 -1.076 -0.822 +6Z6 H20 H20 H H 0 -6.543 0.635 -1.373 +6Z6 H21 H21 H H 0 -4.363 0.526 -0.743 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6Z6 N1 N(CC[6]) +6Z6 C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +6Z6 O2 O[6](C[6,6]C[6,6]C[6])(C[6]C[6]N){1|C<2>,1|C<3>,2|C<4>,2|H<1>} +6Z6 C4 C[6a](C[6]C[6,6]C[6]H)(C[6a]C[6a]H)2{1|C<2>,2|H<1>,4|C<3>} +6Z6 C5 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|O<2>,2|H<1>,3|C<3>} +6Z6 C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +6Z6 O1 O(C[6]C[6,6]C[6]) +6Z6 C9 C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(O){1|C<4>,1|O<2>,2|H<1>,3|C<3>} +6Z6 C8 C[6,6](C[6]C[6a]C[6]H)(C[6,6]C[6]O[6])(C[6]C[6]O){1|C<2>,1|C<4>,3|C<3>,4|H<1>} +6Z6 C13 C[6,6](C[6,6]C[6]2)(C[6]C[6]HH)(O[6]C[6]){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>} +6Z6 C14 C[6](O[6]C[6,6])(C[6]C[6]C)(NHH){1|C<4>,1|H<1>,2|C<3>} +6Z6 N N(C[6]C[6]O[6])(H)2 +6Z6 C15 C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]N)(CN){4|C<3>} +6Z6 C16 C(C[6]C[6]2)(N) +6Z6 C7 C[6](C[6,6]C[6,6]C[6])(C[6a]C[6a]2)(C[6]C[6]C)(H){1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>} +6Z6 C3 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|O<2>,2|H<1>,3|C<3>} +6Z6 C1 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +6Z6 O O(C[6a]C[6a]2)(CH3) +6Z6 C C(OC[6a])(H)3 +6Z6 C10 C[6](C[6]C[6a]C[6]H)(C[6]C[6,6]O)(H)2{1|C<4>,2|H<1>,3|C<3>} +6Z6 C11 C[6](C[6a]C[6a,6a]C[6a])(C[6]C[6,6]HH)(C[6]C[6]HH)(H){1|H<1>,1|O<1>,1|O<2>,4|C<3>} +6Z6 C12 C[6](C[6,6]C[6,6]O[6])(C[6]C[6a]C[6]H)(H)2{1|C<4>,2|H<1>,4|C<3>} +6Z6 C17 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6]C[6]2H){5|C<3>,6|H<1>} +6Z6 C18 C[6a](C[6a]C[6a,6a]C[6])(C[6a]C[6a]H)(H){2|C<3>,2|C<4>,2|H<1>} +6Z6 C19 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<4>,2|C<3>} +6Z6 C20 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +6Z6 C21 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{1|C<4>,2|C<3>,3|H<1>} +6Z6 C26 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C[6])(C[6a]C[6a]H){2|C<3>,2|C<4>,5|H<1>} +6Z6 C22 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +6Z6 C23 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +6Z6 C24 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +6Z6 C25 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +6Z6 H1 H(C[6a]C[6a]2) +6Z6 H2 H(C[6a]C[6a]2) +6Z6 H3 H(C[6a]C[6a]2) +6Z6 H4 H(NC[6]H) +6Z6 H5 H(NC[6]H) +6Z6 H22 H(C[6]C[6,6]C[6a]C[6]) +6Z6 H6 H(C[6a]C[6a]2) +6Z6 H7 H(CHHO) +6Z6 H8 H(CHHO) +6Z6 H9 H(CHHO) +6Z6 H10 H(C[6]C[6]2H) +6Z6 H11 H(C[6]C[6]2H) +6Z6 H12 H(C[6]C[6a]C[6]2) +6Z6 H13 H(C[6]C[6,6]C[6]H) +6Z6 H14 H(C[6]C[6,6]C[6]H) +6Z6 H15 H(C[6a]C[6a]2) +6Z6 H16 H(C[6a]C[6a]2) +6Z6 H17 H(C[6a]C[6a,6a]C[6a]) +6Z6 H18 H(C[6a]C[6a,6a]C[6a]) +6Z6 H19 H(C[6a]C[6a]2) +6Z6 H20 H(C[6a]C[6a]2) +6Z6 H21 H(C[6a]C[6a,6a]C[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6Z6 O C SINGLE n 1.424 0.0117 1.424 0.0117 -6Z6 C1 O SINGLE n 1.369 0.0100 1.369 0.0100 -6Z6 C2 C1 DOUBLE y 1.386 0.0109 1.386 0.0109 -6Z6 C6 C1 SINGLE y 1.386 0.0109 1.386 0.0109 -6Z6 C2 C3 SINGLE y 1.383 0.0100 1.383 0.0100 -6Z6 C5 C6 DOUBLE y 1.383 0.0100 1.383 0.0100 -6Z6 C4 C3 DOUBLE y 1.385 0.0100 1.385 0.0100 -6Z6 C4 C5 SINGLE y 1.385 0.0100 1.385 0.0100 -6Z6 C4 C7 SINGLE n 1.526 0.0100 1.526 0.0100 -6Z6 N1 C16 TRIPLE n 1.149 0.0200 1.149 0.0200 -6Z6 C15 C16 SINGLE n 1.409 0.0100 1.409 0.0100 -6Z6 C15 C7 SINGLE n 1.510 0.0100 1.510 0.0100 -6Z6 C8 C7 SINGLE n 1.509 0.0187 1.509 0.0187 -6Z6 O1 C9 DOUBLE n 1.229 0.0100 1.229 0.0100 -6Z6 C14 C15 DOUBLE n 1.373 0.0200 1.373 0.0200 -6Z6 C9 C8 SINGLE n 1.465 0.0100 1.465 0.0100 -6Z6 C8 C13 DOUBLE n 1.332 0.0100 1.332 0.0100 -6Z6 C9 C10 SINGLE n 1.500 0.0100 1.500 0.0100 -6Z6 C14 N SINGLE n 1.337 0.0138 1.337 0.0138 -6Z6 O2 C14 SINGLE n 1.369 0.0100 1.369 0.0100 -6Z6 C24 C25 SINGLE y 1.363 0.0100 1.363 0.0100 -6Z6 C23 C24 DOUBLE y 1.402 0.0131 1.402 0.0131 -6Z6 O2 C13 SINGLE n 1.380 0.0100 1.380 0.0100 -6Z6 C13 C12 SINGLE n 1.485 0.0100 1.485 0.0100 -6Z6 C10 C11 SINGLE n 1.525 0.0200 1.525 0.0200 -6Z6 C26 C25 DOUBLE y 1.419 0.0100 1.419 0.0100 -6Z6 C22 C23 SINGLE y 1.358 0.0118 1.358 0.0118 -6Z6 C11 C12 SINGLE n 1.527 0.0119 1.527 0.0119 -6Z6 C11 C17 SINGLE n 1.518 0.0100 1.518 0.0100 -6Z6 C17 C26 SINGLE y 1.431 0.0100 1.431 0.0100 -6Z6 C21 C26 SINGLE y 1.427 0.0100 1.427 0.0100 -6Z6 C17 C18 DOUBLE y 1.374 0.0129 1.374 0.0129 -6Z6 C21 C22 DOUBLE y 1.415 0.0105 1.415 0.0105 -6Z6 C20 C21 SINGLE y 1.415 0.0105 1.415 0.0105 -6Z6 C18 C19 SINGLE y 1.406 0.0100 1.406 0.0100 -6Z6 C19 C20 DOUBLE y 1.356 0.0130 1.356 0.0130 -6Z6 C2 H1 SINGLE n 1.082 0.0130 0.943 0.0169 -6Z6 C5 H2 SINGLE n 1.082 0.0130 0.938 0.0191 -6Z6 C6 H3 SINGLE n 1.082 0.0130 0.943 0.0169 -6Z6 N H4 SINGLE n 1.016 0.0100 0.868 0.0193 -6Z6 N H5 SINGLE n 1.016 0.0100 0.868 0.0193 -6Z6 C7 H22 SINGLE n 1.089 0.0100 0.985 0.0100 -6Z6 C3 H6 SINGLE n 1.082 0.0130 0.938 0.0191 -6Z6 C H7 SINGLE n 1.089 0.0100 0.971 0.0157 -6Z6 C H8 SINGLE n 1.089 0.0100 0.971 0.0157 -6Z6 C H9 SINGLE n 1.089 0.0100 0.971 0.0157 -6Z6 C10 H10 SINGLE n 1.089 0.0100 0.969 0.0100 -6Z6 C10 H11 SINGLE n 1.089 0.0100 0.969 0.0100 -6Z6 C11 H12 SINGLE n 1.089 0.0100 0.988 0.0122 -6Z6 C12 H13 SINGLE n 1.089 0.0100 0.970 0.0100 -6Z6 C12 H14 SINGLE n 1.089 0.0100 0.970 0.0100 -6Z6 C18 H15 SINGLE n 1.082 0.0130 0.941 0.0102 -6Z6 C19 H16 SINGLE n 1.082 0.0130 0.948 0.0200 -6Z6 C20 H17 SINGLE n 1.082 0.0130 0.944 0.0192 -6Z6 C22 H18 SINGLE n 1.082 0.0130 0.944 0.0192 -6Z6 C23 H19 SINGLE n 1.082 0.0130 0.944 0.0184 -6Z6 C24 H20 SINGLE n 1.082 0.0130 0.944 0.0184 -6Z6 C25 H21 SINGLE n 1.082 0.0130 0.943 0.0180 +6Z6 O C SINGLE n 1.424 0.0142 1.424 0.0142 +6Z6 C1 O SINGLE n 1.369 0.0100 1.369 0.0100 +6Z6 C2 C1 DOUBLE y 1.385 0.0121 1.385 0.0121 +6Z6 C6 C1 SINGLE y 1.385 0.0121 1.385 0.0121 +6Z6 C2 C3 SINGLE y 1.384 0.0100 1.384 0.0100 +6Z6 C5 C6 DOUBLE y 1.384 0.0100 1.384 0.0100 +6Z6 C4 C3 DOUBLE y 1.385 0.0100 1.385 0.0100 +6Z6 C4 C5 SINGLE y 1.385 0.0100 1.385 0.0100 +6Z6 C4 C7 SINGLE n 1.526 0.0100 1.526 0.0100 +6Z6 N1 C16 TRIPLE n 1.144 0.0144 1.144 0.0144 +6Z6 C15 C16 SINGLE n 1.411 0.0100 1.411 0.0100 +6Z6 C15 C7 SINGLE n 1.515 0.0100 1.515 0.0100 +6Z6 C8 C7 SINGLE n 1.504 0.0100 1.504 0.0100 +6Z6 O1 C9 DOUBLE n 1.228 0.0100 1.228 0.0100 +6Z6 C14 C15 DOUBLE n 1.352 0.0100 1.352 0.0100 +6Z6 C9 C8 SINGLE n 1.465 0.0100 1.465 0.0100 +6Z6 C8 C13 DOUBLE n 1.334 0.0100 1.334 0.0100 +6Z6 C9 C10 SINGLE n 1.500 0.0110 1.500 0.0110 +6Z6 C14 N SINGLE n 1.335 0.0101 1.335 0.0101 +6Z6 O2 C14 SINGLE n 1.372 0.0100 1.372 0.0100 +6Z6 C24 C25 SINGLE y 1.364 0.0106 1.364 0.0106 +6Z6 C23 C24 DOUBLE y 1.402 0.0144 1.402 0.0144 +6Z6 O2 C13 SINGLE n 1.378 0.0100 1.378 0.0100 +6Z6 C13 C12 SINGLE n 1.472 0.0100 1.472 0.0100 +6Z6 C10 C11 SINGLE n 1.501 0.0200 1.501 0.0200 +6Z6 C26 C25 DOUBLE y 1.419 0.0100 1.419 0.0100 +6Z6 C22 C23 SINGLE y 1.359 0.0134 1.359 0.0134 +6Z6 C11 C12 SINGLE n 1.528 0.0155 1.528 0.0155 +6Z6 C11 C17 SINGLE n 1.519 0.0100 1.519 0.0100 +6Z6 C17 C26 SINGLE y 1.431 0.0100 1.431 0.0100 +6Z6 C21 C26 SINGLE y 1.427 0.0100 1.427 0.0100 +6Z6 C17 C18 DOUBLE y 1.367 0.0100 1.367 0.0100 +6Z6 C21 C22 DOUBLE y 1.415 0.0121 1.415 0.0121 +6Z6 C20 C21 SINGLE y 1.415 0.0121 1.415 0.0121 +6Z6 C18 C19 SINGLE y 1.401 0.0100 1.401 0.0100 +6Z6 C19 C20 DOUBLE y 1.355 0.0149 1.355 0.0149 +6Z6 C2 H1 SINGLE n 1.085 0.0150 0.942 0.0174 +6Z6 C5 H2 SINGLE n 1.085 0.0150 0.939 0.0170 +6Z6 C6 H3 SINGLE n 1.085 0.0150 0.942 0.0174 +6Z6 N H4 SINGLE n 1.013 0.0120 0.872 0.0200 +6Z6 N H5 SINGLE n 1.013 0.0120 0.872 0.0200 +6Z6 C7 H22 SINGLE n 1.092 0.0100 0.983 0.0100 +6Z6 C3 H6 SINGLE n 1.085 0.0150 0.939 0.0170 +6Z6 C H7 SINGLE n 1.092 0.0100 0.971 0.0159 +6Z6 C H8 SINGLE n 1.092 0.0100 0.971 0.0159 +6Z6 C H9 SINGLE n 1.092 0.0100 0.971 0.0159 +6Z6 C10 H10 SINGLE n 1.092 0.0100 0.969 0.0100 +6Z6 C10 H11 SINGLE n 1.092 0.0100 0.969 0.0100 +6Z6 C11 H12 SINGLE n 1.092 0.0100 0.976 0.0200 +6Z6 C12 H13 SINGLE n 1.092 0.0100 0.970 0.0100 +6Z6 C12 H14 SINGLE n 1.092 0.0100 0.970 0.0100 +6Z6 C18 H15 SINGLE n 1.085 0.0150 0.937 0.0121 +6Z6 C19 H16 SINGLE n 1.085 0.0150 0.945 0.0200 +6Z6 C20 H17 SINGLE n 1.085 0.0150 0.944 0.0200 +6Z6 C22 H18 SINGLE n 1.085 0.0150 0.944 0.0200 +6Z6 C23 H19 SINGLE n 1.085 0.0150 0.944 0.0200 +6Z6 C24 H20 SINGLE n 1.085 0.0150 0.944 0.0200 +6Z6 C25 H21 SINGLE n 1.085 0.0150 0.943 0.0168 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -150,105 +210,106 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6Z6 C1 C2 C3 119.689 1.50 -6Z6 C1 C2 H1 120.157 1.50 -6Z6 C3 C2 H1 120.154 1.50 -6Z6 C14 O2 C13 118.983 1.50 -6Z6 C3 C4 C5 117.873 1.50 -6Z6 C3 C4 C7 121.064 1.50 -6Z6 C5 C4 C7 121.064 1.50 -6Z6 C6 C5 C4 121.509 1.50 -6Z6 C6 C5 H2 119.140 1.50 -6Z6 C4 C5 H2 119.351 1.50 -6Z6 C1 C6 C5 119.689 1.50 -6Z6 C1 C6 H3 120.157 1.50 -6Z6 C5 C6 H3 120.154 1.50 -6Z6 O1 C9 C8 120.040 1.50 -6Z6 O1 C9 C10 119.269 2.87 -6Z6 C8 C9 C10 120.691 3.00 -6Z6 C7 C8 C9 119.163 1.50 -6Z6 C7 C8 C13 122.519 1.50 -6Z6 C9 C8 C13 118.317 1.50 -6Z6 C8 C13 O2 122.812 1.50 -6Z6 C8 C13 C12 126.044 1.50 -6Z6 O2 C13 C12 111.144 1.50 -6Z6 C15 C14 N 128.185 1.50 -6Z6 C15 C14 O2 121.942 1.50 -6Z6 N C14 O2 109.873 1.50 -6Z6 C14 N H4 119.766 1.50 -6Z6 C14 N H5 119.766 1.50 -6Z6 H4 N H5 120.469 1.63 -6Z6 C16 C15 C7 118.428 1.50 -6Z6 C16 C15 C14 118.725 1.50 -6Z6 C7 C15 C14 122.847 1.50 -6Z6 N1 C16 C15 177.512 1.74 -6Z6 C4 C7 C15 111.896 1.50 -6Z6 C4 C7 C8 111.848 1.50 -6Z6 C4 C7 H22 108.113 1.50 -6Z6 C15 C7 C8 108.156 1.50 -6Z6 C15 C7 H22 108.084 1.50 -6Z6 C8 C7 H22 107.694 1.50 -6Z6 C2 C3 C4 121.509 1.50 -6Z6 C2 C3 H6 119.140 1.50 -6Z6 C4 C3 H6 119.351 1.50 -6Z6 O C1 C2 120.134 3.00 -6Z6 O C1 C6 120.134 3.00 -6Z6 C2 C1 C6 119.731 1.50 -6Z6 C O C1 117.529 1.50 -6Z6 O C H7 109.428 1.50 -6Z6 O C H8 109.428 1.50 -6Z6 O C H9 109.428 1.50 -6Z6 H7 C H8 109.509 1.50 -6Z6 H7 C H9 109.509 1.50 -6Z6 H8 C H9 109.509 1.50 -6Z6 C9 C10 C11 113.404 2.16 -6Z6 C9 C10 H10 109.162 1.50 -6Z6 C9 C10 H11 109.162 1.50 -6Z6 C11 C10 H10 108.974 1.50 -6Z6 C11 C10 H11 108.974 1.50 -6Z6 H10 C10 H11 107.877 1.50 -6Z6 C10 C11 C12 111.124 1.57 -6Z6 C10 C11 C17 112.623 2.06 -6Z6 C10 C11 H12 106.823 1.74 -6Z6 C12 C11 C17 112.164 2.36 -6Z6 C12 C11 H12 107.845 1.60 -6Z6 C17 C11 H12 107.025 1.50 -6Z6 C13 C12 C11 112.161 1.76 -6Z6 C13 C12 H13 109.172 1.50 -6Z6 C13 C12 H14 109.172 1.50 -6Z6 C11 C12 H13 109.290 1.50 -6Z6 C11 C12 H14 109.290 1.50 -6Z6 H13 C12 H14 107.886 1.50 -6Z6 C11 C17 C26 120.413 1.50 -6Z6 C11 C17 C18 120.445 1.51 -6Z6 C26 C17 C18 119.143 1.50 -6Z6 C17 C18 C19 122.107 1.50 -6Z6 C17 C18 H15 118.935 1.50 -6Z6 C19 C18 H15 118.958 1.50 -6Z6 C18 C19 C20 119.716 1.50 -6Z6 C18 C19 H16 120.233 1.50 -6Z6 C20 C19 H16 120.052 1.50 -6Z6 C21 C20 C19 120.970 1.50 -6Z6 C21 C20 H17 119.396 1.50 -6Z6 C19 C20 H17 119.624 1.50 -6Z6 C26 C21 C22 119.312 1.50 -6Z6 C26 C21 C20 119.323 1.50 -6Z6 C22 C21 C20 121.365 1.50 -6Z6 C25 C26 C17 123.500 1.50 -6Z6 C25 C26 C21 117.748 1.50 -6Z6 C17 C26 C21 118.752 1.50 -6Z6 C23 C22 C21 120.949 1.50 -6Z6 C23 C22 H18 119.640 1.50 -6Z6 C21 C22 H18 119.412 1.50 -6Z6 C24 C23 C22 120.353 1.50 -6Z6 C24 C23 H19 119.795 1.50 -6Z6 C22 C23 H19 119.851 1.50 -6Z6 C25 C24 C23 120.353 1.50 -6Z6 C25 C24 H20 119.851 1.50 -6Z6 C23 C24 H20 119.795 1.50 -6Z6 C24 C25 C26 121.287 1.50 -6Z6 C24 C25 H21 119.489 1.50 -6Z6 C26 C25 H21 119.224 1.50 +6Z6 C1 C2 C3 119.728 1.50 +6Z6 C1 C2 H1 120.138 1.50 +6Z6 C3 C2 H1 120.135 1.50 +6Z6 C14 O2 C13 118.460 1.50 +6Z6 C3 C4 C5 117.858 1.50 +6Z6 C3 C4 C7 121.071 1.50 +6Z6 C5 C4 C7 121.071 1.50 +6Z6 C6 C5 C4 121.449 1.50 +6Z6 C6 C5 H2 119.188 1.50 +6Z6 C4 C5 H2 119.363 1.50 +6Z6 C1 C6 C5 119.728 1.50 +6Z6 C1 C6 H3 120.138 1.50 +6Z6 C5 C6 H3 120.135 1.50 +6Z6 O1 C9 C8 119.777 1.50 +6Z6 O1 C9 C10 119.521 3.00 +6Z6 C8 C9 C10 120.702 3.00 +6Z6 C7 C8 C9 119.050 1.50 +6Z6 C7 C8 C13 122.469 1.50 +6Z6 C9 C8 C13 118.474 1.50 +6Z6 C8 C13 O2 122.809 1.50 +6Z6 C8 C13 C12 125.970 1.50 +6Z6 O2 C13 C12 111.221 1.50 +6Z6 C15 C14 N 128.230 1.50 +6Z6 C15 C14 O2 121.601 1.50 +6Z6 N C14 O2 110.169 1.50 +6Z6 C14 N H4 119.785 3.00 +6Z6 C14 N H5 119.785 3.00 +6Z6 H4 N H5 120.430 3.00 +6Z6 C16 C15 C7 118.089 1.50 +6Z6 C16 C15 C14 119.049 1.50 +6Z6 C7 C15 C14 122.862 1.50 +6Z6 N1 C16 C15 180.000 3.00 +6Z6 C4 C7 C15 111.721 1.50 +6Z6 C4 C7 C8 112.116 1.50 +6Z6 C4 C7 H22 108.103 1.50 +6Z6 C15 C7 C8 108.444 1.50 +6Z6 C15 C7 H22 107.886 1.50 +6Z6 C8 C7 H22 107.785 1.50 +6Z6 C2 C3 C4 121.449 1.50 +6Z6 C2 C3 H6 119.188 1.50 +6Z6 C4 C3 H6 119.363 1.50 +6Z6 O C1 C2 120.105 3.00 +6Z6 O C1 C6 120.105 3.00 +6Z6 C2 C1 C6 119.789 1.50 +6Z6 C O C1 117.513 1.50 +6Z6 O C H7 109.437 1.50 +6Z6 O C H8 109.437 1.50 +6Z6 O C H9 109.437 1.50 +6Z6 H7 C H8 109.501 1.55 +6Z6 H7 C H9 109.501 1.55 +6Z6 H8 C H9 109.501 1.55 +6Z6 C9 C10 C11 113.827 3.00 +6Z6 C9 C10 H10 109.040 1.50 +6Z6 C9 C10 H11 109.040 1.50 +6Z6 C11 C10 H10 109.012 1.50 +6Z6 C11 C10 H11 109.012 1.50 +6Z6 H10 C10 H11 107.690 1.50 +6Z6 C10 C11 C12 111.120 2.93 +6Z6 C10 C11 C17 112.445 3.00 +6Z6 C10 C11 H12 106.863 2.52 +6Z6 C12 C11 C17 112.184 3.00 +6Z6 C12 C11 H12 107.695 1.50 +6Z6 C17 C11 H12 107.047 1.50 +6Z6 C13 C12 C11 111.947 3.00 +6Z6 C13 C12 H13 109.182 1.50 +6Z6 C13 C12 H14 109.182 1.50 +6Z6 C11 C12 H13 109.158 1.50 +6Z6 C11 C12 H14 109.158 1.50 +6Z6 H13 C12 H14 107.888 1.50 +6Z6 C11 C17 C26 120.445 1.50 +6Z6 C11 C17 C18 120.519 2.30 +6Z6 C26 C17 C18 119.036 1.50 +6Z6 C17 C18 C19 122.018 1.50 +6Z6 C17 C18 H15 118.977 1.50 +6Z6 C19 C18 H15 119.004 1.50 +6Z6 C18 C19 C20 119.809 1.50 +6Z6 C18 C19 H16 120.174 1.50 +6Z6 C20 C19 H16 120.017 1.50 +6Z6 C21 C20 C19 120.932 1.50 +6Z6 C21 C20 H17 119.416 1.50 +6Z6 C19 C20 H17 119.653 1.50 +6Z6 C26 C21 C22 119.352 1.50 +6Z6 C26 C21 C20 119.334 1.50 +6Z6 C22 C21 C20 121.314 1.51 +6Z6 C25 C26 C17 123.482 1.50 +6Z6 C25 C26 C21 117.646 1.50 +6Z6 C17 C26 C21 118.872 1.50 +6Z6 C23 C22 C21 120.959 1.50 +6Z6 C23 C22 H18 119.634 1.50 +6Z6 C21 C22 H18 119.398 1.50 +6Z6 C24 C23 C22 120.378 1.50 +6Z6 C24 C23 H19 119.796 1.50 +6Z6 C22 C23 H19 119.826 1.50 +6Z6 C25 C24 C23 120.378 1.50 +6Z6 C25 C24 H20 119.826 1.50 +6Z6 C23 C24 H20 119.796 1.50 +6Z6 C24 C25 C26 121.295 1.50 +6Z6 C24 C25 H21 119.458 1.50 +6Z6 C26 C25 H21 119.247 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -259,40 +320,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6Z6 sp2_sp2_17 C15 C14 N H4 180.000 5.0 2 -6Z6 sp2_sp2_14 N C14 C15 C16 0.000 5.0 2 -6Z6 other_tor_1 N1 C16 C15 C7 90.000 10.0 1 -6Z6 sp2_sp3_11 C16 C15 C7 C4 -60.000 10.0 6 -6Z6 sp2_sp2_15 C2 C1 O C 180.000 5.0 2 -6Z6 sp3_sp3_20 H7 C O C1 -60.000 10.0 3 -6Z6 sp3_sp3_10 C9 C10 C11 C12 60.000 10.0 3 -6Z6 const_57 C1 C2 C3 C4 0.000 10.0 2 -6Z6 const_23 O C1 C2 C3 180.000 10.0 2 -6Z6 sp3_sp3_1 C10 C11 C12 C13 -60.000 10.0 3 -6Z6 sp2_sp3_31 C26 C17 C11 C10 150.000 10.0 6 -6Z6 const_63 C11 C17 C18 C19 180.000 10.0 2 -6Z6 const_sp2_sp2_4 C11 C17 C26 C25 0.000 5.0 2 -6Z6 const_17 C17 C18 C19 C20 0.000 10.0 2 -6Z6 const_13 C18 C19 C20 C21 0.000 10.0 2 -6Z6 const_sp2_sp2_9 C19 C20 C21 C26 0.000 5.0 2 -6Z6 const_sp2_sp2_5 C22 C21 C26 C25 0.000 5.0 2 -6Z6 const_65 C26 C21 C22 C23 0.000 10.0 2 -6Z6 const_42 C24 C25 C26 C17 180.000 10.0 2 -6Z6 const_53 C21 C22 C23 C24 0.000 10.0 2 -6Z6 const_49 C22 C23 C24 C25 0.000 10.0 2 -6Z6 sp2_sp2_10 N C14 O2 C13 180.000 5.0 2 -6Z6 sp2_sp2_21 C8 C13 O2 C14 0.000 5.0 2 -6Z6 const_45 C23 C24 C25 C26 0.000 10.0 2 -6Z6 sp2_sp3_19 C3 C4 C7 C15 150.000 10.0 6 -6Z6 const_37 C2 C3 C4 C5 0.000 10.0 2 -6Z6 const_33 C3 C4 C5 C6 0.000 10.0 2 -6Z6 const_29 C4 C5 C6 C1 0.000 10.0 2 -6Z6 const_27 O C1 C6 C5 180.000 10.0 2 -6Z6 sp2_sp3_28 O1 C9 C10 C11 180.000 10.0 6 -6Z6 sp2_sp2_4 C7 C8 C9 O1 0.000 5.0 2 -6Z6 sp2_sp3_17 C9 C8 C7 C4 -60.000 10.0 6 -6Z6 sp2_sp2_5 O2 C13 C8 C7 0.000 5.0 2 -6Z6 sp2_sp3_1 C8 C13 C12 C11 0.000 10.0 6 +6Z6 sp2_sp2_1 C15 C14 N H4 180.000 5.0 2 +6Z6 sp2_sp2_2 N C14 C15 C16 0.000 5.0 1 +6Z6 sp2_sp3_1 C16 C15 C7 C4 -60.000 20.0 6 +6Z6 sp2_sp2_3 C2 C1 O C 180.000 5.0 2 +6Z6 sp2_sp3_2 H7 C O C1 -60.000 20.0 3 +6Z6 sp3_sp3_1 C9 C10 C11 C12 60.000 10.0 3 +6Z6 const_0 C1 C2 C3 C4 0.000 0.0 1 +6Z6 const_1 O C1 C2 C3 180.000 0.0 1 +6Z6 sp3_sp3_2 C10 C11 C12 C13 -60.000 10.0 3 +6Z6 sp2_sp3_3 C26 C17 C11 C10 150.000 20.0 6 +6Z6 const_2 C11 C17 C18 C19 180.000 0.0 1 +6Z6 const_3 C11 C17 C26 C25 0.000 0.0 1 +6Z6 const_4 C17 C18 C19 C20 0.000 0.0 1 +6Z6 const_5 C18 C19 C20 C21 0.000 0.0 1 +6Z6 const_6 C19 C20 C21 C26 0.000 0.0 1 +6Z6 const_7 C22 C21 C26 C25 0.000 0.0 1 +6Z6 const_8 C26 C21 C22 C23 0.000 0.0 1 +6Z6 const_9 C24 C25 C26 C17 180.000 0.0 1 +6Z6 const_10 C21 C22 C23 C24 0.000 0.0 1 +6Z6 const_11 C22 C23 C24 C25 0.000 0.0 1 +6Z6 sp2_sp2_4 N C14 O2 C13 180.000 5.0 1 +6Z6 sp2_sp2_5 C8 C13 O2 C14 0.000 5.0 1 +6Z6 const_12 C23 C24 C25 C26 0.000 0.0 1 +6Z6 sp2_sp3_4 C3 C4 C7 C15 150.000 20.0 6 +6Z6 const_13 C2 C3 C4 C5 0.000 0.0 1 +6Z6 const_14 C3 C4 C5 C6 0.000 0.0 1 +6Z6 const_15 C4 C5 C6 C1 0.000 0.0 1 +6Z6 const_16 O C1 C6 C5 180.000 0.0 1 +6Z6 sp2_sp3_5 O1 C9 C10 C11 180.000 20.0 6 +6Z6 sp2_sp2_6 C7 C8 C9 O1 0.000 5.0 1 +6Z6 sp2_sp3_6 C9 C8 C7 C4 -60.000 20.0 6 +6Z6 sp2_sp2_7 O2 C13 C8 C7 0.000 5.0 1 +6Z6 sp2_sp3_7 C8 C13 C12 C11 0.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -301,85 +362,130 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -6Z6 chir_1 C7 C8 C15 C4 negative -6Z6 chir_2 C11 C17 C10 C12 positive +6Z6 chir_1 C7 C8 C15 C4 negative +6Z6 chir_2 C11 C17 C10 C12 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -6Z6 plan-1 C11 0.020 -6Z6 plan-1 C17 0.020 -6Z6 plan-1 C18 0.020 -6Z6 plan-1 C19 0.020 -6Z6 plan-1 C20 0.020 -6Z6 plan-1 C21 0.020 -6Z6 plan-1 C22 0.020 -6Z6 plan-1 C23 0.020 -6Z6 plan-1 C24 0.020 -6Z6 plan-1 C25 0.020 -6Z6 plan-1 C26 0.020 -6Z6 plan-1 H15 0.020 -6Z6 plan-1 H16 0.020 -6Z6 plan-1 H17 0.020 -6Z6 plan-1 H18 0.020 -6Z6 plan-1 H19 0.020 -6Z6 plan-1 H20 0.020 -6Z6 plan-1 H21 0.020 -6Z6 plan-2 C1 0.020 -6Z6 plan-2 C2 0.020 -6Z6 plan-2 C3 0.020 -6Z6 plan-2 C4 0.020 -6Z6 plan-2 C5 0.020 -6Z6 plan-2 C6 0.020 -6Z6 plan-2 C7 0.020 -6Z6 plan-2 H1 0.020 -6Z6 plan-2 H2 0.020 -6Z6 plan-2 H3 0.020 -6Z6 plan-2 H6 0.020 -6Z6 plan-2 O 0.020 -6Z6 plan-3 C10 0.020 -6Z6 plan-3 C8 0.020 -6Z6 plan-3 C9 0.020 -6Z6 plan-3 O1 0.020 -6Z6 plan-4 C13 0.020 -6Z6 plan-4 C7 0.020 -6Z6 plan-4 C8 0.020 -6Z6 plan-4 C9 0.020 -6Z6 plan-5 C12 0.020 -6Z6 plan-5 C13 0.020 -6Z6 plan-5 C8 0.020 -6Z6 plan-5 O2 0.020 -6Z6 plan-6 C14 0.020 -6Z6 plan-6 C15 0.020 -6Z6 plan-6 N 0.020 -6Z6 plan-6 O2 0.020 -6Z6 plan-7 C14 0.020 -6Z6 plan-7 H4 0.020 -6Z6 plan-7 H5 0.020 -6Z6 plan-7 N 0.020 -6Z6 plan-8 C14 0.020 -6Z6 plan-8 C15 0.020 -6Z6 plan-8 C16 0.020 -6Z6 plan-8 C7 0.020 +6Z6 plan-1 C1 0.020 +6Z6 plan-1 C2 0.020 +6Z6 plan-1 C3 0.020 +6Z6 plan-1 C4 0.020 +6Z6 plan-1 C5 0.020 +6Z6 plan-1 C6 0.020 +6Z6 plan-1 C7 0.020 +6Z6 plan-1 H1 0.020 +6Z6 plan-1 H2 0.020 +6Z6 plan-1 H3 0.020 +6Z6 plan-1 H6 0.020 +6Z6 plan-1 O 0.020 +6Z6 plan-2 C11 0.020 +6Z6 plan-2 C17 0.020 +6Z6 plan-2 C18 0.020 +6Z6 plan-2 C19 0.020 +6Z6 plan-2 C20 0.020 +6Z6 plan-2 C21 0.020 +6Z6 plan-2 C22 0.020 +6Z6 plan-2 C25 0.020 +6Z6 plan-2 C26 0.020 +6Z6 plan-2 H15 0.020 +6Z6 plan-2 H16 0.020 +6Z6 plan-2 H17 0.020 +6Z6 plan-3 C17 0.020 +6Z6 plan-3 C20 0.020 +6Z6 plan-3 C21 0.020 +6Z6 plan-3 C22 0.020 +6Z6 plan-3 C23 0.020 +6Z6 plan-3 C24 0.020 +6Z6 plan-3 C25 0.020 +6Z6 plan-3 C26 0.020 +6Z6 plan-3 H18 0.020 +6Z6 plan-3 H19 0.020 +6Z6 plan-3 H20 0.020 +6Z6 plan-3 H21 0.020 +6Z6 plan-4 C10 0.020 +6Z6 plan-4 C8 0.020 +6Z6 plan-4 C9 0.020 +6Z6 plan-4 O1 0.020 +6Z6 plan-5 C13 0.020 +6Z6 plan-5 C7 0.020 +6Z6 plan-5 C8 0.020 +6Z6 plan-5 C9 0.020 +6Z6 plan-6 C12 0.020 +6Z6 plan-6 C13 0.020 +6Z6 plan-6 C8 0.020 +6Z6 plan-6 O2 0.020 +6Z6 plan-7 C14 0.020 +6Z6 plan-7 C15 0.020 +6Z6 plan-7 N 0.020 +6Z6 plan-7 O2 0.020 +6Z6 plan-8 C14 0.020 +6Z6 plan-8 H4 0.020 +6Z6 plan-8 H5 0.020 +6Z6 plan-8 N 0.020 +6Z6 plan-9 C14 0.020 +6Z6 plan-9 C15 0.020 +6Z6 plan-9 C16 0.020 +6Z6 plan-9 C7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6Z6 ring-1 O2 NO +6Z6 ring-1 C8 NO +6Z6 ring-1 C13 NO +6Z6 ring-1 C14 NO +6Z6 ring-1 C15 NO +6Z6 ring-1 C7 NO +6Z6 ring-2 C2 YES +6Z6 ring-2 C4 YES +6Z6 ring-2 C5 YES +6Z6 ring-2 C6 YES +6Z6 ring-2 C3 YES +6Z6 ring-2 C1 YES +6Z6 ring-3 C9 NO +6Z6 ring-3 C8 NO +6Z6 ring-3 C13 NO +6Z6 ring-3 C10 NO +6Z6 ring-3 C11 NO +6Z6 ring-3 C12 NO +6Z6 ring-4 C17 YES +6Z6 ring-4 C18 YES +6Z6 ring-4 C19 YES +6Z6 ring-4 C20 YES +6Z6 ring-4 C21 YES +6Z6 ring-4 C26 YES +6Z6 ring-5 C21 YES +6Z6 ring-5 C26 YES +6Z6 ring-5 C22 YES +6Z6 ring-5 C23 YES +6Z6 ring-5 C24 YES +6Z6 ring-5 C25 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -6Z6 InChI InChI 1.03 InChI=1S/C27H22N2O3/c1-31-19-11-9-17(10-12-19)25-22(15-28)27(29)32-24-14-18(13-23(30)26(24)25)21-8-4-6-16-5-2-3-7-20(16)21/h2-12,18,25H,13-14,29H2,1H3/t18-,25?/m1/s1 -6Z6 InChIKey InChI 1.03 YBMGNDPBARCLFT-YDONVPIESA-N -6Z6 SMILES_CANONICAL CACTVS 3.385 COc1ccc(cc1)[C@@H]2C(=C(N)OC3=C2C(=O)C[C@H](C3)c4cccc5ccccc45)C#N -6Z6 SMILES CACTVS 3.385 COc1ccc(cc1)[CH]2C(=C(N)OC3=C2C(=O)C[CH](C3)c4cccc5ccccc45)C#N -6Z6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 COc1ccc(cc1)C2C(=C(OC3=C2C(=O)C[C@H](C3)c4cccc5c4cccc5)N)C#N -6Z6 SMILES "OpenEye OEToolkits" 2.0.5 COc1ccc(cc1)C2C(=C(OC3=C2C(=O)CC(C3)c4cccc5c4cccc5)N)C#N +6Z6 InChI InChI 1.03 "InChI=1S/C27H22N2O3/c1-31-19-11-9-17(10-12-19)25-22(15-28)27(29)32-24-14-18(13-23(30)26(24)25)21-8-4-6-16-5-2-3-7-20(16)21/h2-12,18,25H,13-14,29H2,1H3/t18-,25?/m1/s1" +6Z6 InChIKey InChI 1.03 YBMGNDPBARCLFT-YDONVPIESA-N +6Z6 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)[C@@H]2C(=C(N)OC3=C2C(=O)C[C@H](C3)c4cccc5ccccc45)C#N" +6Z6 SMILES CACTVS 3.385 "COc1ccc(cc1)[CH]2C(=C(N)OC3=C2C(=O)C[CH](C3)c4cccc5ccccc45)C#N" +6Z6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "COc1ccc(cc1)C2C(=C(OC3=C2C(=O)C[C@H](C3)c4cccc5c4cccc5)N)C#N" +6Z6 SMILES "OpenEye OEToolkits" 2.0.5 "COc1ccc(cc1)C2C(=C(OC3=C2C(=O)CC(C3)c4cccc5c4cccc5)N)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6Z6 acedrg 243 "dictionary generator" -6Z6 acedrg_database 11 "data source" -6Z6 rdkit 2017.03.2 "Chemoinformatics tool" -6Z6 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6Z6 acedrg 326 "dictionary generator" +6Z6 acedrg_database 12 "data source" +6Z6 rdkit 2023.03.3 "Chemoinformatics tool" +6Z6 servalcat 0.4.120 'optimization tool' diff --git a/6/6ZP.cif b/6/6ZP.cif index 8980dcef8..629a4cc43 100644 --- a/6/6ZP.cif +++ b/6/6ZP.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,116 +7,165 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6ZP 6ZP "2-(6'-oxo-1'-phenyl[1',6'-dihydro[2,3'-bipyridine]]-5'-yl)benzonitrile" NON-POLYMER 42 27 . -# +6ZP 6ZP "2-(6'-oxo-1'-phenyl[1',6'-dihydro[2,3'-bipyridine]]-5'-yl)benzonitrile" NON-POLYMER 42 27 . + data_comp_6ZP -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6ZP N01 N NSP 0 -47.531 4.301 -46.987 -6ZP C02 C CSP 0 -46.977 4.679 -46.054 -6ZP C03 C CR6 0 -46.237 5.158 -44.911 -6ZP C04 C CR16 0 -45.975 6.534 -44.852 -6ZP C05 C CR16 0 -45.272 7.057 -43.779 -6ZP C06 C CR16 0 -44.827 6.226 -42.769 -6ZP C07 C CR16 0 -45.083 4.861 -42.823 -6ZP C08 C CR6 0 -45.784 4.290 -43.887 -6ZP C09 C CR6 0 -46.045 2.821 -43.908 -6ZP C10 C CR6 0 -45.471 2.012 -44.894 -6ZP O11 O O 0 -44.750 2.438 -45.786 -6ZP C12 C CR16 0 -46.854 2.246 -42.922 -6ZP C13 C CR6 0 -47.130 0.877 -42.888 -6ZP C14 C CR6 0 -48.000 0.304 -41.816 -6ZP N15 N NRD6 0 -47.885 0.861 -40.588 -6ZP C16 C CR16 0 -48.650 0.379 -39.593 -6ZP C17 C CR16 0 -49.540 -0.664 -39.753 -6ZP C18 C CR16 0 -49.653 -1.237 -41.002 -6ZP C19 C CR16 0 -48.881 -0.754 -42.044 -6ZP C20 C CR16 0 -46.579 0.053 -43.859 -6ZP N21 N NR6 0 -45.751 0.607 -44.867 -6ZP C22 C CR6 0 -45.197 -0.276 -45.882 -6ZP C23 C CR16 0 -45.482 -0.049 -47.221 -6ZP C24 C CR16 0 -44.956 -0.898 -48.185 -6ZP C25 C CR16 0 -44.176 -1.975 -47.814 -6ZP C26 C CR16 0 -43.909 -2.207 -46.479 -6ZP C27 C CR16 0 -44.422 -1.362 -45.503 -6ZP H1 H H 0 -46.276 7.105 -45.537 -6ZP H2 H H 0 -45.096 7.983 -43.739 -6ZP H3 H H 0 -44.348 6.586 -42.041 -6ZP H4 H H 0 -44.771 4.302 -42.123 -6ZP H5 H H 0 -47.228 2.807 -42.259 -6ZP H6 H H 0 -48.566 0.775 -38.739 -6ZP H7 H H 0 -50.056 -0.975 -39.027 -6ZP H8 H H 0 -50.253 -1.951 -41.147 -6ZP H9 H H 0 -48.950 -1.139 -42.907 -6ZP H10 H H 0 -46.752 -0.875 -43.856 -6ZP H11 H H 0 -46.009 0.687 -47.471 -6ZP H12 H H 0 -45.137 -0.744 -49.098 -6ZP H13 H H 0 -43.824 -2.552 -48.472 -6ZP H14 H H 0 -43.374 -2.942 -46.231 -6ZP H15 H H 0 -44.241 -1.517 -44.595 +6ZP N01 N1 N NSP 0 -47.033 4.400 -47.187 +6ZP C02 C1 C CSP 0 -46.588 4.739 -46.191 +6ZP C03 C2 C CR6 0 -46.025 5.167 -44.938 +6ZP C04 C3 C CR16 0 -45.794 6.538 -44.794 +6ZP C05 C4 C CR16 0 -45.291 7.035 -43.612 +6ZP C06 C5 C CR16 0 -45.041 6.187 -42.564 +6ZP C07 C6 C CR16 0 -45.288 4.829 -42.690 +6ZP C08 C7 C CR6 0 -45.842 4.284 -43.851 +6ZP C09 C8 C CR6 0 -46.024 2.794 -43.890 +6ZP C10 C9 C CR6 0 -45.524 2.027 -44.950 +6ZP O11 O1 O O 0 -44.759 2.473 -45.794 +6ZP C12 C10 C CR16 0 -46.864 2.209 -42.939 +6ZP C13 C11 C CR6 0 -47.147 0.834 -42.891 +6ZP C14 C12 C CR6 0 -48.018 0.276 -41.802 +6ZP N15 N2 N N20 0 -48.456 1.167 -40.881 +6ZP C16 C13 C CR16 0 -49.236 0.734 -39.878 +6ZP C17 C14 C CR16 0 -49.616 -0.574 -39.724 +6ZP C18 C15 C CR16 0 -49.176 -1.488 -40.646 +6ZP C19 C16 C CR16 0 -48.375 -1.072 -41.688 +6ZP C20 C17 C CR16 0 -46.588 0.040 -43.898 +6ZP N21 N3 N NH0 0 -45.741 0.577 -44.874 +6ZP C22 C18 C CR6 0 -45.237 -0.319 -45.913 +6ZP C23 C19 C CR16 0 -45.281 0.045 -47.250 +6ZP C24 C20 C CR16 0 -44.779 -0.812 -48.215 +6ZP C25 C21 C CR16 0 -44.183 -1.995 -47.855 +6ZP C26 C22 C CR16 0 -44.098 -2.339 -46.529 +6ZP C27 C23 C CR16 0 -44.602 -1.498 -45.551 +6ZP H1 H1 H H 0 -45.966 7.123 -45.514 +6ZP H2 H2 H H 0 -45.117 7.960 -43.525 +6ZP H3 H3 H H 0 -44.695 6.527 -41.755 +6ZP H4 H4 H H 0 -45.111 4.260 -41.952 +6ZP H5 H5 H H 0 -47.230 2.768 -42.270 +6ZP H6 H6 H H 0 -49.536 1.367 -39.245 +6ZP H7 H7 H H 0 -50.165 -0.837 -39.004 +6ZP H8 H8 H H 0 -49.420 -2.395 -40.569 +6ZP H9 H9 H H 0 -48.074 -1.703 -42.321 +6ZP H10 H10 H H 0 -46.752 -0.884 -43.905 +6ZP H11 H11 H H 0 -45.706 0.840 -47.509 +6ZP H12 H12 H H 0 -44.837 -0.578 -49.126 +6ZP H13 H13 H H 0 -43.832 -2.569 -48.517 +6ZP H14 H14 H H 0 -43.687 -3.152 -46.283 +6ZP H15 H15 H H 0 -44.543 -1.744 -44.647 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6ZP N01 N(CC[6a]) +6ZP C02 C(C[6a]C[6a]2)(N) +6ZP C03 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CN){2|H<1>,3|C<3>} +6ZP C04 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +6ZP C05 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +6ZP C06 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +6ZP C07 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +6ZP C08 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){1|N<3>,1|O<1>,2|C<3>,3|H<1>} +6ZP C09 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<2>,1|H<1>,5|C<3>} +6ZP C10 C[6a](C[6a]C[6a]2)(N[6a]C[6a]2)(O){2|H<1>,5|C<3>} +6ZP O11 O(C[6a]C[6a]N[6a]) +6ZP C12 C[6a](C[6a]C[6a]2)2(H){1|H<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>} +6ZP C13 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]H){1|H<1>,5|C<3>} +6ZP C14 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|N<3>,2|C<3>,4|H<1>} +6ZP N15 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){2|H<1>,3|C<3>} +6ZP C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +6ZP C17 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +6ZP C18 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +6ZP C19 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +6ZP C20 C[6a](C[6a]C[6a]2)(N[6a]C[6a]2)(H){1|H<1>,1|N<2>,1|O<1>,4|C<3>} +6ZP N21 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]O){2|H<1>,5|C<3>} +6ZP C22 C[6a](C[6a]C[6a]H)2(N[6a]C[6a]2){1|O<1>,3|C<3>,3|H<1>} +6ZP C23 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +6ZP C24 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +6ZP C25 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +6ZP C26 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +6ZP C27 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +6ZP H1 H(C[6a]C[6a]2) +6ZP H2 H(C[6a]C[6a]2) +6ZP H3 H(C[6a]C[6a]2) +6ZP H4 H(C[6a]C[6a]2) +6ZP H5 H(C[6a]C[6a]2) +6ZP H6 H(C[6a]C[6a]N[6a]) +6ZP H7 H(C[6a]C[6a]2) +6ZP H8 H(C[6a]C[6a]2) +6ZP H9 H(C[6a]C[6a]2) +6ZP H10 H(C[6a]C[6a]N[6a]) +6ZP H11 H(C[6a]C[6a]2) +6ZP H12 H(C[6a]C[6a]2) +6ZP H13 H(C[6a]C[6a]2) +6ZP H14 H(C[6a]C[6a]2) +6ZP H15 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6ZP C24 C25 SINGLE y 1.376 0.0124 1.376 0.0124 -6ZP C23 C24 DOUBLE y 1.385 0.0100 1.385 0.0100 -6ZP C25 C26 DOUBLE y 1.376 0.0112 1.376 0.0112 -6ZP C22 C23 SINGLE y 1.383 0.0100 1.383 0.0100 -6ZP N01 C02 TRIPLE n 1.149 0.0200 1.149 0.0200 -6ZP C26 C27 SINGLE y 1.385 0.0100 1.385 0.0100 -6ZP C02 C03 SINGLE n 1.442 0.0100 1.442 0.0100 -6ZP C22 C27 DOUBLE y 1.383 0.0100 1.383 0.0100 -6ZP N21 C22 SINGLE n 1.450 0.0100 1.450 0.0100 -6ZP C10 O11 DOUBLE n 1.221 0.0100 1.221 0.0100 -6ZP C03 C04 DOUBLE y 1.398 0.0100 1.398 0.0100 -6ZP C03 C08 SINGLE y 1.409 0.0108 1.409 0.0108 -6ZP C04 C05 SINGLE y 1.382 0.0100 1.382 0.0100 -6ZP C10 N21 SINGLE y 1.409 0.0193 1.409 0.0193 -6ZP C09 C10 SINGLE y 1.391 0.0109 1.391 0.0109 -6ZP C20 N21 SINGLE y 1.408 0.0192 1.408 0.0192 -6ZP C08 C09 SINGLE n 1.488 0.0100 1.488 0.0100 -6ZP C07 C08 DOUBLE y 1.393 0.0100 1.393 0.0100 -6ZP C05 C06 DOUBLE y 1.376 0.0124 1.376 0.0124 -6ZP C09 C12 DOUBLE y 1.394 0.0100 1.394 0.0100 -6ZP C13 C20 DOUBLE y 1.369 0.0200 1.369 0.0200 -6ZP C12 C13 SINGLE y 1.390 0.0100 1.390 0.0100 -6ZP C13 C14 SINGLE n 1.489 0.0100 1.489 0.0100 -6ZP C06 C07 SINGLE y 1.386 0.0100 1.386 0.0100 -6ZP C14 C19 SINGLE y 1.389 0.0113 1.389 0.0113 -6ZP C18 C19 DOUBLE y 1.379 0.0100 1.379 0.0100 -6ZP C14 N15 DOUBLE y 1.347 0.0108 1.347 0.0108 -6ZP C17 C18 SINGLE y 1.374 0.0129 1.374 0.0129 -6ZP N15 C16 SINGLE y 1.341 0.0100 1.341 0.0100 -6ZP C16 C17 DOUBLE y 1.376 0.0130 1.376 0.0130 -6ZP C04 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -6ZP C05 H2 SINGLE n 1.082 0.0130 0.944 0.0150 -6ZP C06 H3 SINGLE n 1.082 0.0130 0.943 0.0180 -6ZP C07 H4 SINGLE n 1.082 0.0130 0.949 0.0126 -6ZP C12 H5 SINGLE n 1.082 0.0130 0.947 0.0177 -6ZP C16 H6 SINGLE n 1.082 0.0130 0.945 0.0200 -6ZP C17 H7 SINGLE n 1.082 0.0130 0.944 0.0200 -6ZP C18 H8 SINGLE n 1.082 0.0130 0.944 0.0200 -6ZP C19 H9 SINGLE n 1.082 0.0130 0.948 0.0199 -6ZP C20 H10 SINGLE n 1.082 0.0130 0.944 0.0200 -6ZP C23 H11 SINGLE n 1.082 0.0130 0.939 0.0200 -6ZP C24 H12 SINGLE n 1.082 0.0130 0.943 0.0172 -6ZP C25 H13 SINGLE n 1.082 0.0130 0.944 0.0161 -6ZP C26 H14 SINGLE n 1.082 0.0130 0.943 0.0172 -6ZP C27 H15 SINGLE n 1.082 0.0130 0.939 0.0200 +6ZP C24 C25 SINGLE y 1.376 0.0151 1.376 0.0151 +6ZP C23 C24 DOUBLE y 1.385 0.0100 1.385 0.0100 +6ZP C25 C26 DOUBLE y 1.376 0.0128 1.376 0.0128 +6ZP C22 C23 SINGLE y 1.380 0.0100 1.380 0.0100 +6ZP N01 C02 TRIPLE n 1.143 0.0104 1.143 0.0104 +6ZP C26 C27 SINGLE y 1.385 0.0100 1.385 0.0100 +6ZP C02 C03 SINGLE n 1.438 0.0106 1.438 0.0106 +6ZP C22 C27 DOUBLE y 1.380 0.0100 1.380 0.0100 +6ZP N21 C22 SINGLE n 1.447 0.0100 1.447 0.0100 +6ZP C10 O11 DOUBLE n 1.223 0.0100 1.223 0.0100 +6ZP C03 C04 DOUBLE y 1.397 0.0100 1.397 0.0100 +6ZP C03 C08 SINGLE y 1.406 0.0100 1.406 0.0100 +6ZP C04 C05 SINGLE y 1.379 0.0105 1.379 0.0105 +6ZP C10 N21 SINGLE y 1.445 0.0200 1.445 0.0200 +6ZP C09 C10 SINGLE y 1.395 0.0118 1.395 0.0118 +6ZP C20 N21 SINGLE y 1.387 0.0200 1.387 0.0200 +6ZP C08 C09 SINGLE n 1.491 0.0100 1.491 0.0100 +6ZP C07 C08 DOUBLE y 1.392 0.0100 1.392 0.0100 +6ZP C05 C06 DOUBLE y 1.376 0.0151 1.376 0.0151 +6ZP C09 C12 DOUBLE y 1.392 0.0100 1.392 0.0100 +6ZP C13 C20 DOUBLE y 1.392 0.0114 1.392 0.0114 +6ZP C12 C13 SINGLE y 1.394 0.0132 1.394 0.0132 +6ZP C13 C14 SINGLE n 1.486 0.0100 1.486 0.0100 +6ZP C06 C07 SINGLE y 1.386 0.0100 1.386 0.0100 +6ZP C14 C19 SINGLE y 1.389 0.0116 1.389 0.0116 +6ZP C18 C19 DOUBLE y 1.378 0.0100 1.378 0.0100 +6ZP C14 N15 DOUBLE y 1.348 0.0131 1.348 0.0131 +6ZP C17 C18 SINGLE y 1.373 0.0140 1.373 0.0140 +6ZP N15 C16 SINGLE y 1.344 0.0142 1.344 0.0142 +6ZP C16 C17 DOUBLE y 1.376 0.0147 1.376 0.0147 +6ZP C04 H1 SINGLE n 1.085 0.0150 0.943 0.0163 +6ZP C05 H2 SINGLE n 1.085 0.0150 0.945 0.0183 +6ZP C06 H3 SINGLE n 1.085 0.0150 0.943 0.0175 +6ZP C07 H4 SINGLE n 1.085 0.0150 0.948 0.0146 +6ZP C12 H5 SINGLE n 1.085 0.0150 0.948 0.0145 +6ZP C16 H6 SINGLE n 1.085 0.0150 0.944 0.0200 +6ZP C17 H7 SINGLE n 1.085 0.0150 0.943 0.0187 +6ZP C18 H8 SINGLE n 1.085 0.0150 0.943 0.0195 +6ZP C19 H9 SINGLE n 1.085 0.0150 0.946 0.0178 +6ZP C20 H10 SINGLE n 1.085 0.0150 0.945 0.0200 +6ZP C23 H11 SINGLE n 1.085 0.0150 0.940 0.0200 +6ZP C24 H12 SINGLE n 1.085 0.0150 0.943 0.0182 +6ZP C25 H13 SINGLE n 1.085 0.0150 0.944 0.0170 +6ZP C26 H14 SINGLE n 1.085 0.0150 0.943 0.0182 +6ZP C27 H15 SINGLE n 1.085 0.0150 0.940 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -125,77 +173,78 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6ZP N01 C02 C03 177.968 1.50 -6ZP C02 C03 C04 117.760 1.50 -6ZP C02 C03 C08 121.146 1.50 -6ZP C04 C03 C08 121.094 1.50 -6ZP C03 C04 C05 119.676 1.50 -6ZP C03 C04 H1 120.409 1.50 -6ZP C05 C04 H1 119.914 1.50 -6ZP C04 C05 C06 120.016 1.50 -6ZP C04 C05 H2 119.946 1.50 -6ZP C06 C05 H2 120.037 1.50 -6ZP C05 C06 C07 120.070 1.50 -6ZP C05 C06 H3 120.017 1.50 -6ZP C07 C06 H3 119.913 1.50 -6ZP C08 C07 C06 121.306 1.50 -6ZP C08 C07 H4 119.160 1.50 -6ZP C06 C07 H4 119.534 1.50 -6ZP C03 C08 C09 121.259 1.64 -6ZP C03 C08 C07 117.837 1.50 -6ZP C09 C08 C07 120.904 1.52 -6ZP C10 C09 C08 120.042 1.50 -6ZP C10 C09 C12 119.116 1.64 -6ZP C08 C09 C12 120.842 1.52 -6ZP O11 C10 N21 116.550 1.80 -6ZP O11 C10 C09 123.898 1.50 -6ZP N21 C10 C09 119.551 3.00 -6ZP C09 C12 C13 121.025 1.50 -6ZP C09 C12 H5 119.488 1.50 -6ZP C13 C12 H5 119.488 1.50 -6ZP C20 C13 C12 119.116 1.64 -6ZP C20 C13 C14 120.430 1.50 -6ZP C12 C13 C14 120.454 1.50 -6ZP C13 C14 C19 122.411 1.50 -6ZP C13 C14 N15 116.179 1.50 -6ZP C19 C14 N15 121.410 1.50 -6ZP C14 N15 C16 117.856 1.50 -6ZP N15 C16 C17 123.734 1.50 -6ZP N15 C16 H6 117.809 1.50 -6ZP C17 C16 H6 118.457 1.50 -6ZP C18 C17 C16 118.387 1.50 -6ZP C18 C17 H7 120.877 1.50 -6ZP C16 C17 H7 120.736 1.50 -6ZP C19 C18 C17 119.260 1.50 -6ZP C19 C18 H8 120.271 1.50 -6ZP C17 C18 H8 120.469 1.50 -6ZP C14 C19 C18 119.353 1.50 -6ZP C14 C19 H9 120.113 1.50 -6ZP C18 C19 H9 120.534 1.50 -6ZP N21 C20 C13 119.551 3.00 -6ZP N21 C20 H10 119.880 1.50 -6ZP C13 C20 H10 120.568 1.50 -6ZP C22 N21 C10 118.910 1.50 -6ZP C22 N21 C20 119.449 1.50 -6ZP C10 N21 C20 121.641 1.50 -6ZP C23 C22 C27 120.777 1.50 -6ZP C23 C22 N21 119.612 1.50 -6ZP C27 C22 N21 119.612 1.50 -6ZP C24 C23 C22 119.330 1.50 -6ZP C24 C23 H11 120.531 1.50 -6ZP C22 C23 H11 120.138 1.50 -6ZP C25 C24 C23 120.265 1.50 -6ZP C25 C24 H12 119.757 1.50 -6ZP C23 C24 H12 119.977 1.50 -6ZP C24 C25 C26 120.032 1.50 -6ZP C24 C25 H13 119.984 1.50 -6ZP C26 C25 H13 119.984 1.50 -6ZP C25 C26 C27 120.265 1.50 -6ZP C25 C26 H14 119.757 1.50 -6ZP C27 C26 H14 119.977 1.50 -6ZP C26 C27 C22 119.330 1.50 -6ZP C26 C27 H15 120.531 1.50 -6ZP C22 C27 H15 120.138 1.50 +6ZP N01 C02 C03 180.000 3.00 +6ZP C02 C03 C04 118.011 1.50 +6ZP C02 C03 C08 121.130 1.50 +6ZP C04 C03 C08 120.859 1.50 +6ZP C03 C04 C05 119.784 1.50 +6ZP C03 C04 H1 120.196 1.50 +6ZP C05 C04 H1 120.019 1.50 +6ZP C04 C05 C06 119.988 1.50 +6ZP C04 C05 H2 119.951 1.50 +6ZP C06 C05 H2 120.061 1.50 +6ZP C05 C06 C07 120.028 1.50 +6ZP C05 C06 H3 120.047 1.50 +6ZP C07 C06 H3 119.925 1.50 +6ZP C08 C07 C06 121.175 1.50 +6ZP C08 C07 H4 119.240 1.50 +6ZP C06 C07 H4 119.585 1.50 +6ZP C03 C08 C09 121.137 3.00 +6ZP C03 C08 C07 118.165 1.50 +6ZP C09 C08 C07 120.698 2.79 +6ZP C10 C09 C08 119.818 1.50 +6ZP C10 C09 C12 119.839 2.74 +6ZP C08 C09 C12 120.343 2.79 +6ZP O11 C10 N21 117.514 3.00 +6ZP O11 C10 C09 125.692 3.00 +6ZP N21 C10 C09 116.794 1.50 +6ZP C09 C12 C13 121.817 1.50 +6ZP C09 C12 H5 119.091 1.50 +6ZP C13 C12 H5 119.091 1.50 +6ZP C20 C13 C12 119.839 2.74 +6ZP C20 C13 C14 120.056 2.03 +6ZP C12 C13 C14 120.105 1.70 +6ZP C13 C14 C19 122.449 1.50 +6ZP C13 C14 N15 116.103 1.75 +6ZP C19 C14 N15 121.448 1.50 +6ZP C14 N15 C16 117.855 1.50 +6ZP N15 C16 C17 123.660 1.50 +6ZP N15 C16 H6 117.868 1.86 +6ZP C17 C16 H6 118.470 1.50 +6ZP C18 C17 C16 118.490 1.50 +6ZP C18 C17 H7 120.818 1.50 +6ZP C16 C17 H7 120.683 1.50 +6ZP C19 C18 C17 119.268 1.50 +6ZP C19 C18 H8 120.272 1.50 +6ZP C17 C18 H8 120.459 1.50 +6ZP C14 C19 C18 119.290 1.50 +6ZP C14 C19 H9 120.202 1.50 +6ZP C18 C19 H9 120.508 1.50 +6ZP N21 C20 C13 119.271 3.00 +6ZP N21 C20 H10 119.659 1.50 +6ZP C13 C20 H10 121.070 3.00 +6ZP C22 N21 C10 118.692 1.50 +6ZP C22 N21 C20 118.869 2.04 +6ZP C10 N21 C20 122.439 1.50 +6ZP C23 C22 C27 120.876 1.50 +6ZP C23 C22 N21 119.562 1.50 +6ZP C27 C22 N21 119.562 1.50 +6ZP C24 C23 C22 119.249 1.50 +6ZP C24 C23 H11 120.521 1.50 +6ZP C22 C23 H11 120.231 1.50 +6ZP C25 C24 C23 120.316 1.50 +6ZP C25 C24 H12 119.730 1.50 +6ZP C23 C24 H12 119.954 1.50 +6ZP C24 C25 C26 119.997 1.50 +6ZP C24 C25 H13 120.000 1.50 +6ZP C26 C25 H13 120.000 1.50 +6ZP C25 C26 C27 120.316 1.50 +6ZP C25 C26 H14 119.730 1.50 +6ZP C27 C26 H14 119.954 1.50 +6ZP C26 C27 C22 119.249 1.50 +6ZP C26 C27 H15 120.521 1.50 +6ZP C22 C27 H15 120.231 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -206,105 +255,137 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6ZP const_37 C09 C12 C13 C20 0.000 10.0 2 -6ZP sp2_sp2_9 C20 C13 C14 C19 180.000 5.0 2 -6ZP const_33 C12 C13 C20 N21 0.000 10.0 2 -6ZP const_92 C13 C14 N15 C16 180.000 10.0 2 -6ZP const_43 C13 C14 C19 C18 180.000 10.0 2 -6ZP const_57 C17 C16 N15 C14 0.000 10.0 2 -6ZP const_53 N15 C16 C17 C18 0.000 10.0 2 -6ZP const_49 C16 C17 C18 C19 0.000 10.0 2 -6ZP const_45 C17 C18 C19 C14 0.000 10.0 2 -6ZP const_30 C13 C20 N21 C22 180.000 10.0 2 -6ZP other_tor_1 N01 C02 C03 C04 90.000 10.0 1 -6ZP sp2_sp2_1 C23 C22 N21 C10 180.000 5.0 2 -6ZP const_59 C27 C22 C23 C24 0.000 10.0 2 -6ZP const_79 C23 C22 C27 C26 0.000 10.0 2 -6ZP const_63 C22 C23 C24 C25 0.000 10.0 2 -6ZP const_67 C23 C24 C25 C26 0.000 10.0 2 -6ZP const_71 C24 C25 C26 C27 0.000 10.0 2 -6ZP const_75 C25 C26 C27 C22 0.000 10.0 2 -6ZP const_sp2_sp2_3 C02 C03 C04 C05 180.000 5.0 2 -6ZP const_86 C02 C03 C08 C09 0.000 10.0 2 -6ZP const_sp2_sp2_5 C03 C04 C05 C06 0.000 5.0 2 -6ZP const_sp2_sp2_9 C04 C05 C06 C07 0.000 5.0 2 -6ZP const_13 C05 C06 C07 C08 0.000 10.0 2 -6ZP const_17 C06 C07 C08 C03 0.000 10.0 2 -6ZP sp2_sp2_5 C03 C08 C09 C10 180.000 5.0 2 -6ZP const_87 C10 C09 C12 C13 0.000 10.0 2 -6ZP const_24 C08 C09 C10 O11 0.000 10.0 2 -6ZP const_28 O11 C10 N21 C22 0.000 10.0 2 +6ZP const_0 C09 C12 C13 C20 0.000 0.0 1 +6ZP sp2_sp2_1 C20 C13 C14 C19 180.000 5.0 2 +6ZP const_1 C12 C13 C20 N21 0.000 0.0 1 +6ZP const_2 C13 C14 N15 C16 180.000 0.0 1 +6ZP const_3 C13 C14 C19 C18 180.000 0.0 1 +6ZP const_4 C17 C16 N15 C14 0.000 0.0 1 +6ZP const_5 N15 C16 C17 C18 0.000 0.0 1 +6ZP const_6 C16 C17 C18 C19 0.000 0.0 1 +6ZP const_7 C17 C18 C19 C14 0.000 0.0 1 +6ZP const_8 C13 C20 N21 C22 180.000 0.0 1 +6ZP sp2_sp2_2 C23 C22 N21 C10 180.000 5.0 2 +6ZP const_9 C27 C22 C23 C24 0.000 0.0 1 +6ZP const_10 C23 C22 C27 C26 0.000 0.0 1 +6ZP const_11 C22 C23 C24 C25 0.000 0.0 1 +6ZP const_12 C23 C24 C25 C26 0.000 0.0 1 +6ZP const_13 C24 C25 C26 C27 0.000 0.0 1 +6ZP const_14 C25 C26 C27 C22 0.000 0.0 1 +6ZP const_15 C02 C03 C04 C05 180.000 0.0 1 +6ZP const_16 C02 C03 C08 C09 0.000 0.0 1 +6ZP const_17 C03 C04 C05 C06 0.000 0.0 1 +6ZP const_18 C04 C05 C06 C07 0.000 0.0 1 +6ZP const_19 C05 C06 C07 C08 0.000 0.0 1 +6ZP const_20 C06 C07 C08 C03 0.000 0.0 1 +6ZP sp2_sp2_3 C03 C08 C09 C10 180.000 5.0 2 +6ZP const_21 C10 C09 C12 C13 0.000 0.0 1 +6ZP const_22 C08 C09 C10 O11 0.000 0.0 1 +6ZP const_23 O11 C10 N21 C22 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -6ZP plan-1 C08 0.020 -6ZP plan-1 C09 0.020 -6ZP plan-1 C10 0.020 -6ZP plan-1 C12 0.020 -6ZP plan-1 C13 0.020 -6ZP plan-1 C14 0.020 -6ZP plan-1 C20 0.020 -6ZP plan-1 C22 0.020 -6ZP plan-1 H10 0.020 -6ZP plan-1 H5 0.020 -6ZP plan-1 N21 0.020 -6ZP plan-1 O11 0.020 -6ZP plan-2 C13 0.020 -6ZP plan-2 C14 0.020 -6ZP plan-2 C16 0.020 -6ZP plan-2 C17 0.020 -6ZP plan-2 C18 0.020 -6ZP plan-2 C19 0.020 -6ZP plan-2 H6 0.020 -6ZP plan-2 H7 0.020 -6ZP plan-2 H8 0.020 -6ZP plan-2 H9 0.020 -6ZP plan-2 N15 0.020 -6ZP plan-3 C22 0.020 -6ZP plan-3 C23 0.020 -6ZP plan-3 C24 0.020 -6ZP plan-3 C25 0.020 -6ZP plan-3 C26 0.020 -6ZP plan-3 C27 0.020 -6ZP plan-3 H11 0.020 -6ZP plan-3 H12 0.020 -6ZP plan-3 H13 0.020 -6ZP plan-3 H14 0.020 -6ZP plan-3 H15 0.020 -6ZP plan-3 N21 0.020 -6ZP plan-4 C02 0.020 -6ZP plan-4 C03 0.020 -6ZP plan-4 C04 0.020 -6ZP plan-4 C05 0.020 -6ZP plan-4 C06 0.020 -6ZP plan-4 C07 0.020 -6ZP plan-4 C08 0.020 -6ZP plan-4 C09 0.020 -6ZP plan-4 H1 0.020 -6ZP plan-4 H2 0.020 -6ZP plan-4 H3 0.020 -6ZP plan-4 H4 0.020 +6ZP plan-1 C08 0.020 +6ZP plan-1 C09 0.020 +6ZP plan-1 C10 0.020 +6ZP plan-1 C12 0.020 +6ZP plan-1 C13 0.020 +6ZP plan-1 C14 0.020 +6ZP plan-1 C20 0.020 +6ZP plan-1 C22 0.020 +6ZP plan-1 H10 0.020 +6ZP plan-1 H5 0.020 +6ZP plan-1 N21 0.020 +6ZP plan-1 O11 0.020 +6ZP plan-2 C13 0.020 +6ZP plan-2 C14 0.020 +6ZP plan-2 C16 0.020 +6ZP plan-2 C17 0.020 +6ZP plan-2 C18 0.020 +6ZP plan-2 C19 0.020 +6ZP plan-2 H6 0.020 +6ZP plan-2 H7 0.020 +6ZP plan-2 H8 0.020 +6ZP plan-2 H9 0.020 +6ZP plan-2 N15 0.020 +6ZP plan-3 C22 0.020 +6ZP plan-3 C23 0.020 +6ZP plan-3 C24 0.020 +6ZP plan-3 C25 0.020 +6ZP plan-3 C26 0.020 +6ZP plan-3 C27 0.020 +6ZP plan-3 H11 0.020 +6ZP plan-3 H12 0.020 +6ZP plan-3 H13 0.020 +6ZP plan-3 H14 0.020 +6ZP plan-3 H15 0.020 +6ZP plan-3 N21 0.020 +6ZP plan-4 C02 0.020 +6ZP plan-4 C03 0.020 +6ZP plan-4 C04 0.020 +6ZP plan-4 C05 0.020 +6ZP plan-4 C06 0.020 +6ZP plan-4 C07 0.020 +6ZP plan-4 C08 0.020 +6ZP plan-4 C09 0.020 +6ZP plan-4 H1 0.020 +6ZP plan-4 H2 0.020 +6ZP plan-4 H3 0.020 +6ZP plan-4 H4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6ZP ring-1 C09 YES +6ZP ring-1 C10 YES +6ZP ring-1 C12 YES +6ZP ring-1 C13 YES +6ZP ring-1 C20 YES +6ZP ring-1 N21 YES +6ZP ring-2 C14 YES +6ZP ring-2 N15 YES +6ZP ring-2 C16 YES +6ZP ring-2 C17 YES +6ZP ring-2 C18 YES +6ZP ring-2 C19 YES +6ZP ring-3 C22 YES +6ZP ring-3 C23 YES +6ZP ring-3 C24 YES +6ZP ring-3 C25 YES +6ZP ring-3 C26 YES +6ZP ring-3 C27 YES +6ZP ring-4 C03 YES +6ZP ring-4 C04 YES +6ZP ring-4 C05 YES +6ZP ring-4 C06 YES +6ZP ring-4 C07 YES +6ZP ring-4 C08 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -6ZP SMILES ACDLabs 12.01 N#Cc1ccccc1C3=CC(c2ncccc2)=CN(C3=O)c4ccccc4 -6ZP InChI InChI 1.03 InChI=1S/C23H15N3O/c24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19/h1-14,16H -6ZP InChIKey InChI 1.03 PRMWGUBFXWROHD-UHFFFAOYSA-N -6ZP SMILES_CANONICAL CACTVS 3.385 O=C1N(C=C(C=C1c2ccccc2C#N)c3ccccn3)c4ccccc4 -6ZP SMILES CACTVS 3.385 O=C1N(C=C(C=C1c2ccccc2C#N)c3ccccn3)c4ccccc4 -6ZP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 c1ccc(cc1)N2C=C(C=C(C2=O)c3ccccc3C#N)c4ccccn4 -6ZP SMILES "OpenEye OEToolkits" 2.0.5 c1ccc(cc1)N2C=C(C=C(C2=O)c3ccccc3C#N)c4ccccn4 +6ZP SMILES ACDLabs 12.01 "N#Cc1ccccc1C3=CC(c2ncccc2)=CN(C3=O)c4ccccc4" +6ZP InChI InChI 1.03 "InChI=1S/C23H15N3O/c24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19/h1-14,16H" +6ZP InChIKey InChI 1.03 PRMWGUBFXWROHD-UHFFFAOYSA-N +6ZP SMILES_CANONICAL CACTVS 3.385 "O=C1N(C=C(C=C1c2ccccc2C#N)c3ccccn3)c4ccccc4" +6ZP SMILES CACTVS 3.385 "O=C1N(C=C(C=C1c2ccccc2C#N)c3ccccn3)c4ccccc4" +6ZP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)N2C=C(C=C(C2=O)c3ccccc3C#N)c4ccccn4" +6ZP SMILES "OpenEye OEToolkits" 2.0.5 "c1ccc(cc1)N2C=C(C=C(C2=O)c3ccccc3C#N)c4ccccn4" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6ZP acedrg 243 "dictionary generator" -6ZP acedrg_database 11 "data source" -6ZP rdkit 2017.03.2 "Chemoinformatics tool" -6ZP refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6ZP acedrg 326 "dictionary generator" +6ZP acedrg_database 12 "data source" +6ZP rdkit 2023.03.3 "Chemoinformatics tool" +6ZP servalcat 0.4.120 'optimization tool' diff --git a/7/70M.cif b/7/70M.cif index 73178b001..0c87e57d6 100644 --- a/7/70M.cif +++ b/7/70M.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,142 +7,204 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -70M 70M 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-6-oxidanyl-1~{H}-indole-5-carbonitrile NON-POLYMER 55 30 . -# +70M 70M "3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-6-oxidanyl-1~{H}-indole-5-carbonitrile" NON-POLYMER 55 30 . + data_comp_70M -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -70M C1 C CR56 0 0.176 33.598 25.256 -70M C2 C CR56 0 -1.042 32.944 25.546 -70M C3 C CR5 0 1.151 33.108 26.193 -70M C7 C CR15 0 0.498 32.207 26.984 -70M C8 C CH2 0 2.592 33.521 26.265 -70M C9 C CR6 0 -0.941 34.779 23.466 -70M C10 C CR6 0 -2.148 34.114 23.774 -70M C11 C CH2 0 3.442 33.055 25.088 -70M C12 C CSP 0 -0.904 35.729 22.384 -70M C14 C CH2 0 3.780 31.575 25.115 -70M C16 C CH2 0 4.618 31.143 23.922 -70M C19 C CH2 0 6.876 30.857 24.793 -70M C20 C CH2 0 7.953 32.317 22.579 -70M C21 C CH2 0 8.265 31.452 24.858 -70M C24 C CR16 0 11.237 31.597 23.782 -70M C27 C CR16 0 11.438 29.632 21.813 -70M C4 C CR16 0 0.217 34.524 24.202 -70M N5 N NR5 0 -0.814 32.102 26.606 -70M C6 C CR16 0 -2.210 33.195 24.812 -70M O13 O OH1 0 -3.293 34.361 23.053 -70M N15 N NSP 0 -0.848 36.503 21.535 -70M N17 N NT 0 5.995 31.669 23.930 -70M C18 C CH2 0 6.566 31.712 22.569 -70M N22 N NR6 0 8.834 31.598 23.511 -70M C23 C CR6 0 10.069 31.112 23.158 -70M C25 C CR16 0 10.193 30.118 22.165 -70M C26 C CR16 0 12.478 31.104 23.422 -70M C28 C CR6 0 12.586 30.121 22.438 -70M C29 C CSP 0 13.882 29.610 22.068 -70M N30 N NSP 0 14.890 29.153 21.746 -70M H1 H H 0 0.889 31.722 27.694 -70M H2 H H 0 2.981 33.167 27.095 -70M H3 H H 0 2.638 34.500 26.321 -70M H4 H H 0 4.275 33.573 25.085 -70M H5 H H 0 2.959 33.257 24.260 -70M H6 H H 0 2.946 31.060 25.124 -70M H7 H H 0 4.266 31.376 25.943 -70M H8 H H 0 4.170 31.440 23.106 -70M H9 H H 0 4.653 30.166 23.897 -70M H10 H H 0 6.931 29.947 24.439 -70M H11 H H 0 6.502 30.811 25.695 -70M H12 H H 0 7.895 33.258 22.846 -70M H13 H H 0 8.330 32.280 21.675 -70M H14 H H 0 8.224 32.330 25.291 -70M H15 H H 0 8.843 30.872 25.399 -70M H16 H H 0 11.170 32.259 24.445 -70M H17 H H 0 11.505 28.969 21.149 -70M H18 H H 0 1.019 34.965 23.999 -70M H19 H H 0 -1.410 31.579 26.982 -70M H20 H H 0 -3.018 32.751 25.016 -70M H21 H H 0 -3.784 33.705 22.787 -70M H23 H H 0 6.609 30.806 22.205 -70M H24 H H 0 5.989 32.246 21.987 -70M H25 H H 0 9.423 29.785 21.740 -70M H26 H H 0 13.248 31.437 23.848 +70M C1 C1 C CR56 0 0.229 33.782 25.243 +70M C2 C2 C CR56 0 -1.005 33.235 25.640 +70M C3 C3 C CR5 0 1.228 33.266 26.149 +70M C7 C4 C CR15 0 0.563 32.455 27.021 +70M C8 C5 C CH2 0 2.696 33.576 26.107 +70M C9 C6 C CR6 0 -0.910 34.935 23.486 +70M C10 C7 C CR6 0 -2.135 34.382 23.894 +70M C11 C8 C CH2 0 3.461 32.828 25.017 +70M C12 C9 C CSP 0 -0.879 35.823 22.358 +70M C14 C10 C CH2 0 3.698 31.338 25.255 +70M C16 C11 C CH2 0 4.549 30.629 24.200 +70M C19 C12 C CH2 0 6.953 30.784 24.959 +70M C20 C13 C CH2 0 7.705 31.905 22.409 +70M C21 C14 C CH2 0 8.233 31.578 24.794 +70M C24 C15 C CR16 0 11.178 31.057 24.004 +70M C27 C16 C CR16 0 11.817 30.382 21.410 +70M C4 C17 C CR16 0 0.262 34.643 24.148 +70M N5 N1 N NH1 0 -0.774 32.432 26.724 +70M C6 C18 C CR16 0 -2.200 33.523 24.978 +70M O13 O1 O OH1 0 -3.237 34.730 23.177 +70M N15 N2 N NSP 0 -0.853 36.529 21.460 +70M N17 N3 N N30 0 5.913 31.244 23.985 +70M C18 C19 C CH2 0 6.430 31.102 22.589 +70M N22 N4 N NH0 0 8.748 31.504 23.397 +70M C23 C20 C CR6 0 10.139 31.083 23.048 +70M C25 C21 C CR16 0 10.529 30.753 21.731 +70M C26 C22 C CR16 0 12.468 30.689 23.690 +70M C28 C23 C CR6 0 12.802 30.349 22.387 +70M C29 C24 C CSP 0 14.150 29.969 22.054 +70M N30 N5 N NSP 0 15.221 29.668 21.791 +70M H1 H1 H H 0 0.959 31.976 27.732 +70M H2 H2 H H 0 2.812 34.533 25.964 +70M H3 H3 H H 0 3.092 33.364 26.973 +70M H4 H4 H H 0 2.970 32.937 24.173 +70M H5 H5 H H 0 4.329 33.273 24.902 +70M H6 H6 H H 0 4.130 31.227 26.130 +70M H7 H7 H H 0 2.825 30.891 25.301 +70M H8 H8 H H 0 4.659 29.692 24.460 +70M H9 H9 H H 0 4.057 30.639 23.354 +70M H10 H10 H H 0 7.140 29.828 24.823 +70M H11 H11 H H 0 6.623 30.900 25.878 +70M H12 H12 H H 0 7.501 32.858 22.523 +70M H13 H13 H H 0 8.028 31.783 21.498 +70M H14 H14 H H 0 8.065 32.515 25.031 +70M H15 H15 H H 0 8.893 31.229 25.420 +70M H16 H16 H H 0 10.993 31.281 24.895 +70M H17 H17 H H 0 12.026 30.153 20.518 +70M H18 H18 H H 0 1.074 35.018 23.868 +70M H19 H19 H H 0 -1.380 31.978 27.158 +70M H20 H20 H H 0 -3.018 33.147 25.258 +70M H21 H21 H H 0 -3.956 34.361 23.473 +70M H23 H23 H H 0 6.606 30.155 22.391 +70M H24 H24 H H 0 5.756 31.427 21.951 +70M H25 H25 H H 0 9.889 30.753 21.046 +70M H26 H26 H H 0 13.125 30.674 24.367 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +70M C1 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,3|H<1>} +70M C2 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>} +70M C3 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>} +70M C7 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>} +70M C8 C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2 +70M C9 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(CN){1|H<1>,2|C<3>} +70M C10 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(OH){1|C<3>,1|H<1>,1|N<3>} +70M C11 C(CC[5a]HH)(CCHH)(H)2 +70M C12 C(C[6a]C[6a]2)(N) +70M C14 C(CN[6]HH)(CCHH)(H)2 +70M C16 C(N[6]C[6]2)(CCHH)(H)2 +70M C19 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +70M C20 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>} +70M C21 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>} +70M C24 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +70M C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +70M C4 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(H){1|C<4>,1|N<3>,1|O<2>,2|C<3>} +70M N5 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>} +70M C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]O)(H){1|C<2>,1|H<1>,3|C<3>} +70M O13 O(C[6a]C[6a]2)(H) +70M N15 N(CC[6a]) +70M N17 N[6](C[6]C[6]HH)2(CCHH){1|N<3>,4|H<1>} +70M C18 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +70M N22 N[6](C[6a]C[6a]2)(C[6]C[6]HH)2{1|N<3>,2|C<3>,6|H<1>} +70M C23 C[6a](C[6a]C[6a]H)2(N[6]C[6]2){1|C<3>,2|C<4>,6|H<1>} +70M C25 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +70M C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +70M C28 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +70M C29 C(C[6a]C[6a]2)(N) +70M N30 N(CC[6a]) +70M H1 H(C[5a]C[5a]N[5a]) +70M H2 H(CC[5a]CH) +70M H3 H(CC[5a]CH) +70M H4 H(CCCH) +70M H5 H(CCCH) +70M H6 H(CCCH) +70M H7 H(CCCH) +70M H8 H(CN[6]CH) +70M H9 H(CN[6]CH) +70M H10 H(C[6]C[6]N[6]H) +70M H11 H(C[6]C[6]N[6]H) +70M H12 H(C[6]C[6]N[6]H) +70M H13 H(C[6]C[6]N[6]H) +70M H14 H(C[6]C[6]N[6]H) +70M H15 H(C[6]C[6]N[6]H) +70M H16 H(C[6a]C[6a]2) +70M H17 H(C[6a]C[6a]2) +70M H18 H(C[6a]C[5a,6a]C[6a]) +70M H19 H(N[5a]C[5a,6a]C[5a]) +70M H20 H(C[6a]C[5a,6a]C[6a]) +70M H21 H(OC[6a]) +70M H23 H(C[6]C[6]N[6]H) +70M H24 H(C[6]C[6]N[6]H) +70M H25 H(C[6a]C[6a]2) +70M H26 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -70M C12 N15 TRIPLE n 1.149 0.0200 1.149 0.0200 -70M C27 C25 DOUBLE y 1.379 0.0100 1.379 0.0100 -70M C27 C28 SINGLE y 1.392 0.0100 1.392 0.0100 -70M C23 C25 SINGLE y 1.407 0.0100 1.407 0.0100 -70M C20 C18 SINGLE n 1.511 0.0100 1.511 0.0100 -70M C20 N22 SINGLE n 1.467 0.0100 1.467 0.0100 -70M N17 C18 SINGLE n 1.469 0.0137 1.469 0.0137 -70M C9 C12 SINGLE n 1.440 0.0102 1.440 0.0102 -70M C29 N30 TRIPLE n 1.149 0.0200 1.149 0.0200 -70M C28 C29 SINGLE n 1.441 0.0112 1.441 0.0112 -70M C26 C28 DOUBLE y 1.392 0.0100 1.392 0.0100 -70M N22 C23 SINGLE n 1.370 0.0200 1.370 0.0200 -70M C24 C23 DOUBLE y 1.407 0.0100 1.407 0.0100 -70M C21 N22 SINGLE n 1.467 0.0100 1.467 0.0100 -70M C9 C4 SINGLE y 1.392 0.0107 1.392 0.0107 -70M C9 C10 DOUBLE y 1.406 0.0100 1.406 0.0100 -70M C16 N17 SINGLE n 1.469 0.0100 1.469 0.0100 -70M C19 N17 SINGLE n 1.469 0.0137 1.469 0.0137 -70M C14 C16 SINGLE n 1.519 0.0160 1.519 0.0160 -70M C10 O13 SINGLE n 1.374 0.0155 1.374 0.0155 -70M C1 C4 DOUBLE y 1.401 0.0104 1.401 0.0104 -70M C24 C26 SINGLE y 1.379 0.0100 1.379 0.0100 -70M C10 C6 SINGLE y 1.383 0.0100 1.383 0.0100 -70M C19 C21 SINGLE n 1.511 0.0100 1.511 0.0100 -70M C11 C14 SINGLE n 1.518 0.0153 1.518 0.0153 -70M C8 C11 SINGLE n 1.525 0.0100 1.525 0.0100 -70M C1 C2 SINGLE y 1.411 0.0100 1.411 0.0100 -70M C1 C3 SINGLE y 1.439 0.0100 1.439 0.0100 -70M C2 C6 DOUBLE y 1.399 0.0100 1.399 0.0100 -70M C3 C8 SINGLE n 1.500 0.0100 1.500 0.0100 -70M C2 N5 SINGLE y 1.373 0.0100 1.373 0.0100 -70M C3 C7 DOUBLE y 1.365 0.0100 1.365 0.0100 -70M C7 N5 SINGLE y 1.369 0.0100 1.369 0.0100 -70M C7 H1 SINGLE n 1.082 0.0130 0.945 0.0191 -70M C8 H2 SINGLE n 1.089 0.0100 0.982 0.0147 -70M C8 H3 SINGLE n 1.089 0.0100 0.982 0.0147 -70M C11 H4 SINGLE n 1.089 0.0100 0.980 0.0160 -70M C11 H5 SINGLE n 1.089 0.0100 0.980 0.0160 -70M C14 H6 SINGLE n 1.089 0.0100 0.981 0.0160 -70M C14 H7 SINGLE n 1.089 0.0100 0.981 0.0160 -70M C16 H8 SINGLE n 1.089 0.0100 0.977 0.0152 -70M C16 H9 SINGLE n 1.089 0.0100 0.977 0.0152 -70M C19 H10 SINGLE n 1.089 0.0100 0.978 0.0109 -70M C19 H11 SINGLE n 1.089 0.0100 0.978 0.0109 -70M C20 H12 SINGLE n 1.089 0.0100 0.980 0.0187 -70M C20 H13 SINGLE n 1.089 0.0100 0.980 0.0187 -70M C21 H14 SINGLE n 1.089 0.0100 0.980 0.0187 -70M C21 H15 SINGLE n 1.089 0.0100 0.980 0.0187 -70M C24 H16 SINGLE n 1.082 0.0130 0.940 0.0118 -70M C27 H17 SINGLE n 1.082 0.0130 0.941 0.0168 -70M C4 H18 SINGLE n 1.082 0.0130 0.937 0.0100 -70M N5 H19 SINGLE n 1.016 0.0100 0.877 0.0200 -70M C6 H20 SINGLE n 1.082 0.0130 0.944 0.0155 -70M O13 H21 SINGLE n 0.966 0.0059 0.861 0.0200 -70M C18 H23 SINGLE n 1.089 0.0100 0.978 0.0109 -70M C18 H24 SINGLE n 1.089 0.0100 0.978 0.0109 -70M C25 H25 SINGLE n 1.082 0.0130 0.940 0.0118 -70M C26 H26 SINGLE n 1.082 0.0130 0.941 0.0168 +70M C12 N15 TRIPLE n 1.143 0.0104 1.143 0.0104 +70M C27 C25 DOUBLE y 1.378 0.0130 1.378 0.0130 +70M C27 C28 SINGLE y 1.392 0.0100 1.392 0.0100 +70M C23 C25 SINGLE y 1.397 0.0117 1.397 0.0117 +70M C20 C18 SINGLE n 1.512 0.0112 1.512 0.0112 +70M C20 N22 SINGLE n 1.457 0.0149 1.457 0.0149 +70M N17 C18 SINGLE n 1.453 0.0200 1.453 0.0200 +70M C9 C12 SINGLE n 1.436 0.0100 1.436 0.0100 +70M C29 N30 TRIPLE n 1.143 0.0104 1.143 0.0104 +70M C28 C29 SINGLE n 1.440 0.0107 1.440 0.0107 +70M C26 C28 DOUBLE y 1.392 0.0100 1.392 0.0100 +70M N22 C23 SINGLE n 1.402 0.0200 1.402 0.0200 +70M C24 C23 DOUBLE y 1.397 0.0117 1.397 0.0117 +70M C21 N22 SINGLE n 1.457 0.0149 1.457 0.0149 +70M C9 C4 SINGLE y 1.376 0.0100 1.376 0.0100 +70M C9 C10 DOUBLE y 1.401 0.0112 1.401 0.0112 +70M C16 N17 SINGLE n 1.472 0.0176 1.472 0.0176 +70M C19 N17 SINGLE n 1.453 0.0200 1.453 0.0200 +70M C14 C16 SINGLE n 1.525 0.0100 1.525 0.0100 +70M C10 O13 SINGLE n 1.354 0.0138 1.354 0.0138 +70M C1 C4 DOUBLE y 1.394 0.0100 1.394 0.0100 +70M C24 C26 SINGLE y 1.378 0.0130 1.378 0.0130 +70M C10 C6 SINGLE y 1.381 0.0100 1.381 0.0100 +70M C19 C21 SINGLE n 1.512 0.0112 1.512 0.0112 +70M C11 C14 SINGLE n 1.523 0.0100 1.523 0.0100 +70M C8 C11 SINGLE n 1.520 0.0193 1.520 0.0193 +70M C1 C2 SINGLE y 1.411 0.0100 1.411 0.0100 +70M C1 C3 SINGLE y 1.445 0.0100 1.445 0.0100 +70M C2 C6 DOUBLE y 1.398 0.0100 1.398 0.0100 +70M C3 C8 SINGLE n 1.501 0.0100 1.501 0.0100 +70M C2 N5 SINGLE y 1.368 0.0100 1.368 0.0100 +70M C3 C7 DOUBLE y 1.364 0.0100 1.364 0.0100 +70M C7 N5 SINGLE y 1.369 0.0100 1.369 0.0100 +70M C7 H1 SINGLE n 1.085 0.0150 0.944 0.0195 +70M C8 H2 SINGLE n 1.092 0.0100 0.975 0.0200 +70M C8 H3 SINGLE n 1.092 0.0100 0.975 0.0200 +70M C11 H4 SINGLE n 1.092 0.0100 0.982 0.0161 +70M C11 H5 SINGLE n 1.092 0.0100 0.982 0.0161 +70M C14 H6 SINGLE n 1.092 0.0100 0.982 0.0163 +70M C14 H7 SINGLE n 1.092 0.0100 0.982 0.0163 +70M C16 H8 SINGLE n 1.092 0.0100 0.978 0.0107 +70M C16 H9 SINGLE n 1.092 0.0100 0.978 0.0107 +70M C19 H10 SINGLE n 1.092 0.0100 0.983 0.0115 +70M C19 H11 SINGLE n 1.092 0.0100 0.983 0.0115 +70M C20 H12 SINGLE n 1.092 0.0100 0.980 0.0165 +70M C20 H13 SINGLE n 1.092 0.0100 0.980 0.0165 +70M C21 H14 SINGLE n 1.092 0.0100 0.980 0.0165 +70M C21 H15 SINGLE n 1.092 0.0100 0.980 0.0165 +70M C24 H16 SINGLE n 1.085 0.0150 0.941 0.0153 +70M C27 H17 SINGLE n 1.085 0.0150 0.944 0.0152 +70M C4 H18 SINGLE n 1.085 0.0150 0.938 0.0119 +70M N5 H19 SINGLE n 1.013 0.0120 0.873 0.0200 +70M C6 H20 SINGLE n 1.085 0.0150 0.943 0.0110 +70M O13 H21 SINGLE n 0.966 0.0059 0.858 0.0200 +70M C18 H23 SINGLE n 1.092 0.0100 0.983 0.0115 +70M C18 H24 SINGLE n 1.092 0.0100 0.983 0.0115 +70M C25 H25 SINGLE n 1.085 0.0150 0.941 0.0153 +70M C26 H26 SINGLE n 1.085 0.0150 0.944 0.0152 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -151,108 +212,109 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -70M C4 C1 C2 119.507 1.50 -70M C4 C1 C3 133.506 1.50 -70M C2 C1 C3 106.987 1.50 -70M C1 C2 C6 122.144 1.50 -70M C1 C2 N5 107.455 1.50 -70M C6 C2 N5 130.401 1.50 -70M C1 C3 C8 126.057 1.50 -70M C1 C3 C7 106.112 1.50 -70M C8 C3 C7 127.831 1.57 -70M C3 C7 N5 110.404 1.50 -70M C3 C7 H1 125.159 1.59 -70M N5 C7 H1 124.437 1.50 -70M C11 C8 C3 114.548 1.63 -70M C11 C8 H2 108.848 1.50 -70M C11 C8 H3 108.848 1.50 -70M C3 C8 H2 108.855 1.50 -70M C3 C8 H3 108.855 1.50 -70M H2 C8 H3 107.076 1.55 -70M C12 C9 C4 120.050 1.50 -70M C12 C9 C10 119.455 1.50 -70M C4 C9 C10 120.496 1.50 -70M C9 C10 O13 119.752 3.00 -70M C9 C10 C6 120.496 1.50 -70M O13 C10 C6 119.752 3.00 -70M C14 C11 C8 113.829 1.50 -70M C14 C11 H4 108.801 1.50 -70M C14 C11 H5 108.801 1.50 -70M C8 C11 H4 108.136 1.56 -70M C8 C11 H5 108.136 1.56 -70M H4 C11 H5 107.698 1.77 -70M N15 C12 C9 177.968 1.50 -70M C16 C14 C11 112.613 2.00 -70M C16 C14 H6 109.079 1.50 -70M C16 C14 H7 109.079 1.50 -70M C11 C14 H6 108.801 1.50 -70M C11 C14 H7 108.801 1.50 -70M H6 C14 H7 107.860 1.50 -70M N17 C16 C14 114.114 1.50 -70M N17 C16 H8 108.728 1.50 -70M N17 C16 H9 108.728 1.50 -70M C14 C16 H8 109.188 1.50 -70M C14 C16 H9 109.188 1.50 -70M H8 C16 H9 107.831 1.50 -70M N17 C19 C21 110.815 1.50 -70M N17 C19 H10 109.491 1.50 -70M N17 C19 H11 109.491 1.50 -70M C21 C19 H10 109.482 1.50 -70M C21 C19 H11 109.482 1.50 -70M H10 C19 H11 108.187 1.50 -70M C18 C20 N22 110.858 1.50 -70M C18 C20 H12 109.514 1.50 -70M C18 C20 H13 109.514 1.50 -70M N22 C20 H12 109.542 1.50 -70M N22 C20 H13 109.542 1.50 -70M H12 C20 H13 108.196 1.50 -70M N22 C21 C19 110.858 1.50 -70M N22 C21 H14 109.542 1.50 -70M N22 C21 H15 109.542 1.50 -70M C19 C21 H14 109.514 1.50 -70M C19 C21 H15 109.514 1.50 -70M H14 C21 H15 108.196 1.50 -70M C23 C24 C26 120.367 1.50 -70M C23 C24 H16 119.723 1.50 -70M C26 C24 H16 119.910 1.50 -70M C25 C27 C28 120.231 1.50 -70M C25 C27 H17 119.423 1.50 -70M C28 C27 H17 120.346 1.50 -70M C9 C4 C1 119.485 1.50 -70M C9 C4 H18 120.610 1.50 -70M C1 C4 H18 119.905 1.50 -70M C2 N5 C7 109.042 1.50 -70M C2 N5 H19 125.630 1.60 -70M C7 N5 H19 125.328 1.77 -70M C10 C6 C2 117.873 1.50 -70M C10 C6 H20 120.955 1.50 -70M C2 C6 H20 121.173 1.50 -70M C10 O13 H21 120.000 3.00 -70M C18 N17 C16 110.623 1.50 -70M C18 N17 C19 108.582 1.50 -70M C16 N17 C19 110.623 1.50 -70M C20 C18 N17 110.815 1.50 -70M C20 C18 H23 109.482 1.50 -70M C20 C18 H24 109.482 1.50 -70M N17 C18 H23 109.491 1.50 -70M N17 C18 H24 109.491 1.50 -70M H23 C18 H24 108.187 1.50 -70M C20 N22 C23 123.256 1.50 -70M C20 N22 C21 113.487 2.47 -70M C23 N22 C21 123.256 1.50 -70M C25 C23 N22 120.556 1.52 -70M C25 C23 C24 118.888 1.78 -70M N22 C23 C24 120.556 1.52 -70M C27 C25 C23 120.367 1.50 -70M C27 C25 H25 119.910 1.50 -70M C23 C25 H25 119.723 1.50 -70M C28 C26 C24 120.231 1.50 -70M C28 C26 H26 120.346 1.50 -70M C24 C26 H26 119.423 1.50 -70M C27 C28 C29 120.042 1.50 -70M C27 C28 C26 119.916 1.50 -70M C29 C28 C26 120.042 1.50 -70M N30 C29 C28 177.968 1.50 +70M C4 C1 C2 119.358 1.50 +70M C4 C1 C3 133.664 1.50 +70M C2 C1 C3 106.978 1.50 +70M C1 C2 C6 123.213 1.50 +70M C1 C2 N5 107.438 1.50 +70M C6 C2 N5 129.349 1.53 +70M C1 C3 C8 125.735 1.50 +70M C1 C3 C7 106.223 1.50 +70M C8 C3 C7 128.034 1.50 +70M C3 C7 N5 110.303 1.50 +70M C3 C7 H1 125.325 2.99 +70M N5 C7 H1 124.372 1.81 +70M C11 C8 C3 114.029 1.50 +70M C11 C8 H2 108.600 1.50 +70M C11 C8 H3 108.600 1.50 +70M C3 C8 H2 109.002 1.50 +70M C3 C8 H3 109.002 1.50 +70M H2 C8 H3 107.310 1.76 +70M C12 C9 C4 119.782 1.50 +70M C12 C9 C10 119.837 1.50 +70M C4 C9 C10 120.381 1.50 +70M C9 C10 O13 119.659 3.00 +70M C9 C10 C6 120.381 1.50 +70M O13 C10 C6 119.959 2.76 +70M C14 C11 C8 113.645 3.00 +70M C14 C11 H4 108.791 1.50 +70M C14 C11 H5 108.791 1.50 +70M C8 C11 H4 108.230 1.50 +70M C8 C11 H5 108.230 1.50 +70M H4 C11 H5 107.618 2.72 +70M N15 C12 C9 180.000 3.00 +70M C16 C14 C11 112.781 3.00 +70M C16 C14 H6 109.015 1.50 +70M C16 C14 H7 109.015 1.50 +70M C11 C14 H6 108.791 1.50 +70M C11 C14 H7 108.791 1.50 +70M H6 C14 H7 107.808 1.50 +70M N17 C16 C14 113.718 1.50 +70M N17 C16 H8 108.786 1.50 +70M N17 C16 H9 108.786 1.50 +70M C14 C16 H8 109.229 1.50 +70M C14 C16 H9 109.229 1.50 +70M H8 C16 H9 107.914 1.50 +70M N17 C19 C21 110.918 1.50 +70M N17 C19 H10 109.441 1.50 +70M N17 C19 H11 109.441 1.50 +70M C21 C19 H10 109.480 1.50 +70M C21 C19 H11 109.480 1.50 +70M H10 C19 H11 108.210 1.50 +70M C18 C20 N22 110.434 1.50 +70M C18 C20 H12 109.538 1.50 +70M C18 C20 H13 109.538 1.50 +70M N22 C20 H12 109.592 1.50 +70M N22 C20 H13 109.592 1.50 +70M H12 C20 H13 108.159 1.50 +70M N22 C21 C19 110.434 1.50 +70M N22 C21 H14 109.592 1.50 +70M N22 C21 H15 109.592 1.50 +70M C19 C21 H14 109.538 1.50 +70M C19 C21 H15 109.538 1.50 +70M H14 C21 H15 108.159 1.50 +70M C23 C24 C26 120.224 2.21 +70M C23 C24 H16 119.809 1.50 +70M C26 C24 H16 119.967 1.50 +70M C25 C27 C28 120.235 1.50 +70M C25 C27 H17 119.535 1.50 +70M C28 C27 H17 120.230 1.50 +70M C9 C4 C1 119.184 1.50 +70M C9 C4 H18 120.620 1.50 +70M C1 C4 H18 120.196 1.50 +70M C2 N5 C7 109.057 1.50 +70M C2 N5 H19 125.577 3.00 +70M C7 N5 H19 125.366 3.00 +70M C10 C6 C2 117.482 1.50 +70M C10 C6 H20 121.230 1.50 +70M C2 C6 H20 121.288 1.50 +70M C10 O13 H21 108.712 3.00 +70M C18 N17 C16 110.538 1.97 +70M C18 N17 C19 108.598 1.50 +70M C16 N17 C19 110.538 1.97 +70M C20 C18 N17 110.918 1.50 +70M C20 C18 H23 109.480 1.50 +70M C20 C18 H24 109.480 1.50 +70M N17 C18 H23 109.441 1.50 +70M N17 C18 H24 109.441 1.50 +70M H23 C18 H24 108.210 1.50 +70M C20 N22 C23 122.251 3.00 +70M C20 N22 C21 115.499 2.00 +70M C23 N22 C21 122.251 3.00 +70M C25 C23 N22 120.452 1.83 +70M C25 C23 C24 119.095 3.00 +70M N22 C23 C24 120.452 1.83 +70M C27 C25 C23 120.224 2.21 +70M C27 C25 H25 119.967 1.50 +70M C23 C25 H25 119.809 1.50 +70M C28 C26 C24 120.235 1.50 +70M C28 C26 H26 120.230 1.50 +70M C24 C26 H26 119.535 1.50 +70M C27 C28 C29 120.007 1.50 +70M C27 C28 C26 119.986 1.50 +70M C29 C28 C26 120.013 1.50 +70M N30 C29 C28 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -263,37 +325,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -70M const_21 C4 C1 C2 C6 0.000 10.0 2 -70M const_sp2_sp2_1 C2 C1 C4 C9 0.000 5.0 2 -70M const_64 C4 C1 C3 C8 0.000 10.0 2 -70M sp3_sp3_23 C14 C16 N17 C18 -60.000 10.0 3 -70M sp3_sp3_37 N17 C19 C21 N22 180.000 10.0 3 -70M sp3_sp3_2 C21 C19 N17 C16 180.000 10.0 3 -70M sp3_sp3_13 N17 C18 C20 N22 60.000 10.0 3 -70M sp2_sp3_4 C23 N22 C20 C18 180.000 10.0 6 -70M sp2_sp3_7 C20 N22 C21 C19 0.000 10.0 6 -70M const_37 C25 C23 C24 C26 0.000 10.0 2 -70M const_57 C23 C24 C26 C28 0.000 10.0 2 -70M const_45 C23 C25 C27 C28 0.000 10.0 2 -70M const_50 C25 C27 C28 C29 180.000 10.0 2 -70M const_25 C1 C2 N5 C7 0.000 10.0 2 -70M const_17 C1 C2 C6 C10 0.000 10.0 2 -70M sp3_sp3_8 C20 C18 N17 C16 60.000 10.0 3 -70M sp2_sp2_1 C25 C23 N22 C20 180.000 5.0 2 -70M const_43 N22 C23 C25 C27 180.000 10.0 2 -70M const_54 C24 C26 C28 C29 180.000 10.0 2 -70M other_tor_3 N30 C29 C28 C27 90.000 10.0 1 -70M const_35 C8 C3 C7 N5 180.000 10.0 2 -70M sp2_sp3_14 C1 C3 C8 C11 -90.000 10.0 6 -70M const_29 C3 C7 N5 C2 0.000 10.0 2 -70M sp3_sp3_55 C14 C11 C8 C3 180.000 10.0 3 -70M const_sp2_sp2_6 C1 C4 C9 C12 180.000 5.0 2 -70M const_12 O13 C10 C9 C12 0.000 10.0 2 -70M other_tor_1 N15 C12 C9 C4 90.000 10.0 1 -70M const_15 O13 C10 C6 C2 180.000 10.0 2 -70M sp2_sp2_5 C9 C10 O13 H21 180.000 5.0 2 -70M sp3_sp3_46 C8 C11 C14 C16 180.000 10.0 3 -70M sp3_sp3_28 C11 C14 C16 N17 180.000 10.0 3 +70M const_0 C4 C1 C2 C6 0.000 0.0 1 +70M const_1 C2 C1 C4 C9 0.000 0.0 1 +70M const_2 C4 C1 C3 C8 0.000 0.0 1 +70M sp3_sp3_1 C14 C16 N17 C18 -60.000 10.0 3 +70M sp3_sp3_2 N17 C19 C21 N22 180.000 10.0 3 +70M sp3_sp3_3 C21 C19 N17 C16 180.000 10.0 3 +70M sp3_sp3_4 N17 C18 C20 N22 60.000 10.0 3 +70M sp2_sp3_1 C23 N22 C20 C18 180.000 20.0 6 +70M sp2_sp3_2 C20 N22 C21 C19 0.000 20.0 6 +70M const_3 C25 C23 C24 C26 0.000 0.0 1 +70M const_4 C23 C24 C26 C28 0.000 0.0 1 +70M const_5 C23 C25 C27 C28 0.000 0.0 1 +70M const_6 C25 C27 C28 C29 180.000 0.0 1 +70M const_7 C1 C2 N5 C7 0.000 0.0 1 +70M const_8 C1 C2 C6 C10 0.000 0.0 1 +70M sp3_sp3_5 C20 C18 N17 C16 60.000 10.0 3 +70M sp2_sp2_1 C25 C23 N22 C20 180.000 5.0 2 +70M const_9 N22 C23 C25 C27 180.000 0.0 1 +70M const_10 C24 C26 C28 C29 180.000 0.0 1 +70M const_11 C8 C3 C7 N5 180.000 0.0 1 +70M sp2_sp3_3 C1 C3 C8 C11 -90.000 20.0 6 +70M const_12 C3 C7 N5 C2 0.000 0.0 1 +70M sp3_sp3_6 C14 C11 C8 C3 180.000 10.0 3 +70M const_13 C1 C4 C9 C12 180.000 0.0 1 +70M const_14 O13 C10 C9 C12 0.000 0.0 1 +70M const_15 O13 C10 C6 C2 180.000 0.0 1 +70M sp2_sp2_2 C9 C10 O13 H21 180.000 5.0 2 +70M sp3_sp3_7 C8 C11 C14 C16 180.000 10.0 3 +70M sp3_sp3_8 C11 C14 C16 N17 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -302,62 +363,100 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -70M chir_1 N17 C18 C19 C16 both +70M chir_1 N17 C18 C19 C16 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -70M plan-1 C1 0.020 -70M plan-1 C10 0.020 -70M plan-1 C12 0.020 -70M plan-1 C2 0.020 -70M plan-1 C3 0.020 -70M plan-1 C4 0.020 -70M plan-1 C6 0.020 -70M plan-1 C7 0.020 -70M plan-1 C8 0.020 -70M plan-1 C9 0.020 -70M plan-1 H1 0.020 -70M plan-1 H18 0.020 -70M plan-1 H19 0.020 -70M plan-1 H20 0.020 -70M plan-1 N5 0.020 -70M plan-1 O13 0.020 -70M plan-2 C23 0.020 -70M plan-2 C24 0.020 -70M plan-2 C25 0.020 -70M plan-2 C26 0.020 -70M plan-2 C27 0.020 -70M plan-2 C28 0.020 -70M plan-2 C29 0.020 -70M plan-2 H16 0.020 -70M plan-2 H17 0.020 -70M plan-2 H25 0.020 -70M plan-2 H26 0.020 -70M plan-2 N22 0.020 -70M plan-3 C20 0.020 -70M plan-3 C21 0.020 -70M plan-3 C23 0.020 -70M plan-3 N22 0.020 +70M plan-1 C1 0.020 +70M plan-1 C10 0.020 +70M plan-1 C12 0.020 +70M plan-1 C2 0.020 +70M plan-1 C3 0.020 +70M plan-1 C4 0.020 +70M plan-1 C6 0.020 +70M plan-1 C9 0.020 +70M plan-1 H18 0.020 +70M plan-1 H20 0.020 +70M plan-1 N5 0.020 +70M plan-1 O13 0.020 +70M plan-2 C1 0.020 +70M plan-2 C2 0.020 +70M plan-2 C3 0.020 +70M plan-2 C4 0.020 +70M plan-2 C6 0.020 +70M plan-2 C7 0.020 +70M plan-2 C8 0.020 +70M plan-2 H1 0.020 +70M plan-2 H19 0.020 +70M plan-2 N5 0.020 +70M plan-3 C23 0.020 +70M plan-3 C24 0.020 +70M plan-3 C25 0.020 +70M plan-3 C26 0.020 +70M plan-3 C27 0.020 +70M plan-3 C28 0.020 +70M plan-3 C29 0.020 +70M plan-3 H16 0.020 +70M plan-3 H17 0.020 +70M plan-3 H25 0.020 +70M plan-3 H26 0.020 +70M plan-3 N22 0.020 +70M plan-4 C20 0.020 +70M plan-4 C21 0.020 +70M plan-4 C23 0.020 +70M plan-4 N22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +70M ring-1 C1 YES +70M ring-1 C2 YES +70M ring-1 C9 YES +70M ring-1 C10 YES +70M ring-1 C4 YES +70M ring-1 C6 YES +70M ring-2 C1 YES +70M ring-2 C2 YES +70M ring-2 C3 YES +70M ring-2 C7 YES +70M ring-2 N5 YES +70M ring-3 C19 NO +70M ring-3 C20 NO +70M ring-3 C21 NO +70M ring-3 N17 NO +70M ring-3 C18 NO +70M ring-3 N22 NO +70M ring-4 C24 YES +70M ring-4 C27 YES +70M ring-4 C23 YES +70M ring-4 C25 YES +70M ring-4 C26 YES +70M ring-4 C28 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -70M InChI InChI 1.03 InChI=1S/C24H25N5O/c25-15-18-4-6-21(7-5-18)29-11-9-28(10-12-29)8-2-1-3-19-17-27-23-14-24(30)20(16-26)13-22(19)23/h4-7,13-14,17,27,30H,1-3,8-12H2 -70M InChIKey InChI 1.03 MVSYXDAJHWZBOL-UHFFFAOYSA-N -70M SMILES_CANONICAL CACTVS 3.385 Oc1cc2[nH]cc(CCCCN3CCN(CC3)c4ccc(cc4)C#N)c2cc1C#N -70M SMILES CACTVS 3.385 Oc1cc2[nH]cc(CCCCN3CCN(CC3)c4ccc(cc4)C#N)c2cc1C#N -70M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 c1cc(ccc1C#N)N2CCN(CC2)CCCCc3c[nH]c4c3cc(c(c4)O)C#N -70M SMILES "OpenEye OEToolkits" 2.0.5 c1cc(ccc1C#N)N2CCN(CC2)CCCCc3c[nH]c4c3cc(c(c4)O)C#N +70M InChI InChI 1.03 "InChI=1S/C24H25N5O/c25-15-18-4-6-21(7-5-18)29-11-9-28(10-12-29)8-2-1-3-19-17-27-23-14-24(30)20(16-26)13-22(19)23/h4-7,13-14,17,27,30H,1-3,8-12H2" +70M InChIKey InChI 1.03 MVSYXDAJHWZBOL-UHFFFAOYSA-N +70M SMILES_CANONICAL CACTVS 3.385 "Oc1cc2[nH]cc(CCCCN3CCN(CC3)c4ccc(cc4)C#N)c2cc1C#N" +70M SMILES CACTVS 3.385 "Oc1cc2[nH]cc(CCCCN3CCN(CC3)c4ccc(cc4)C#N)c2cc1C#N" +70M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(ccc1C#N)N2CCN(CC2)CCCCc3c[nH]c4c3cc(c(c4)O)C#N" +70M SMILES "OpenEye OEToolkits" 2.0.5 "c1cc(ccc1C#N)N2CCN(CC2)CCCCc3c[nH]c4c3cc(c(c4)O)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -70M acedrg 243 "dictionary generator" -70M acedrg_database 11 "data source" -70M rdkit 2017.03.2 "Chemoinformatics tool" -70M refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +70M acedrg 326 "dictionary generator" +70M acedrg_database 12 "data source" +70M rdkit 2023.03.3 "Chemoinformatics tool" +70M servalcat 0.4.120 'optimization tool' diff --git a/7/71G.cif b/7/71G.cif index fd19418f1..20eba8506 100644 --- a/7/71G.cif +++ b/7/71G.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,59 +7,81 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -71G 71G 3-aminobenzonitrile NON-POLYMER 15 9 . -# +71G 71G 3-aminobenzonitrile NON-POLYMER 15 9 . + data_comp_71G -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -71G C3 C CR6 0 56.444 43.234 73.602 -71G C2 C CR16 0 56.881 44.552 73.752 -71G N1 N NH2 0 58.205 46.182 74.937 -71G C4 C CR16 0 56.881 42.237 74.468 -71G C6 C CR16 0 58.200 43.872 75.646 -71G C7 C CSP 0 55.531 42.912 72.537 -71G C1 C CR6 0 57.768 44.884 74.780 -71G C5 C CR16 0 57.758 42.564 75.486 -71G N8 N NSP 0 54.798 42.695 71.679 -71G H1 H H 0 56.581 45.223 73.161 -71G H2 H H 0 58.807 46.369 75.548 -71G H3 H H 0 57.882 46.818 74.427 -71G H4 H H 0 56.585 41.349 74.366 -71G H5 H H 0 58.798 44.084 76.343 -71G H6 H H 0 58.057 41.899 76.074 +71G C3 C1 C CR6 0 56.376 43.263 73.660 +71G C2 C2 C CR16 0 56.812 44.574 73.826 +71G N1 N1 N NH2 0 58.225 46.188 74.926 +71G C4 C3 C CR16 0 56.913 42.237 74.426 +71G C6 C4 C CR16 0 58.322 43.848 75.521 +71G C7 C5 C CSP 0 55.358 42.976 72.681 +71G C1 C6 C CR6 0 57.789 44.881 74.758 +71G C5 C7 C CR16 0 57.887 42.542 75.355 +71G N8 N2 N NSP 0 54.550 42.748 71.905 +71G H1 H1 H H 0 56.443 45.266 73.303 +71G H2 H2 H H 0 58.847 46.376 75.521 +71G H3 H3 H H 0 57.882 46.838 74.438 +71G H4 H4 H H 0 56.620 41.348 74.315 +71G H5 H5 H H 0 58.987 44.042 76.159 +71G H6 H6 H H 0 58.262 41.856 75.884 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +71G C3 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|H<1>,1|N<3>} +71G C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +71G N1 N(C[6a]C[6a]2)(H)2 +71G C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +71G C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +71G C7 C(C[6a]C[6a]2)(N) +71G C1 C[6a](C[6a]C[6a]H)2(NHH){1|C<2>,1|C<3>,1|H<1>} +71G C5 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|N<3>} +71G N8 N(CC[6a]) +71G H1 H(C[6a]C[6a]2) +71G H2 H(NC[6a]H) +71G H3 H(NC[6a]H) +71G H4 H(C[6a]C[6a]2) +71G H5 H(C[6a]C[6a]2) +71G H6 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -71G C7 N8 TRIPLE n 1.149 0.0200 1.149 0.0200 -71G C3 C7 SINGLE n 1.440 0.0100 1.440 0.0100 -71G C3 C2 DOUBLE y 1.393 0.0100 1.393 0.0100 -71G C3 C4 SINGLE y 1.388 0.0100 1.388 0.0100 -71G C2 C1 SINGLE y 1.394 0.0108 1.394 0.0108 -71G C4 C5 DOUBLE y 1.379 0.0100 1.379 0.0100 -71G N1 C1 SINGLE n 1.376 0.0195 1.376 0.0195 -71G C6 C1 DOUBLE y 1.396 0.0104 1.396 0.0104 -71G C6 C5 SINGLE y 1.387 0.0100 1.387 0.0100 -71G C2 H1 SINGLE n 1.082 0.0130 0.943 0.0189 -71G N1 H2 SINGLE n 1.016 0.0100 0.877 0.0200 -71G N1 H3 SINGLE n 1.016 0.0100 0.877 0.0200 -71G C4 H4 SINGLE n 1.082 0.0130 0.941 0.0168 -71G C6 H5 SINGLE n 1.082 0.0130 0.943 0.0178 -71G C5 H6 SINGLE n 1.082 0.0130 0.937 0.0100 +71G C7 N8 TRIPLE n 1.143 0.0104 1.143 0.0104 +71G C3 C7 SINGLE n 1.441 0.0100 1.441 0.0100 +71G C3 C2 DOUBLE y 1.392 0.0100 1.392 0.0100 +71G C3 C4 SINGLE y 1.389 0.0100 1.389 0.0100 +71G C2 C1 SINGLE y 1.384 0.0100 1.384 0.0100 +71G C4 C5 DOUBLE y 1.381 0.0100 1.381 0.0100 +71G N1 C1 SINGLE n 1.379 0.0177 1.379 0.0177 +71G C6 C1 DOUBLE y 1.389 0.0100 1.389 0.0100 +71G C6 C5 SINGLE y 1.385 0.0100 1.385 0.0100 +71G C2 H1 SINGLE n 1.085 0.0150 0.943 0.0181 +71G N1 H2 SINGLE n 1.013 0.0120 0.880 0.0200 +71G N1 H3 SINGLE n 1.013 0.0120 0.880 0.0200 +71G C4 H4 SINGLE n 1.085 0.0150 0.943 0.0163 +71G C6 H5 SINGLE n 1.085 0.0150 0.942 0.0189 +71G C5 H6 SINGLE n 1.085 0.0150 0.944 0.0135 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -68,28 +89,29 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -71G C7 C3 C2 119.196 1.50 -71G C7 C3 C4 119.897 1.50 -71G C2 C3 C4 120.907 1.50 -71G C3 C2 C1 120.066 1.50 -71G C3 C2 H1 120.361 1.50 -71G C1 C2 H1 119.573 1.50 -71G C1 N1 H2 119.811 2.73 -71G C1 N1 H3 119.811 2.73 -71G H2 N1 H3 120.379 3.00 -71G C3 C4 C5 119.209 1.50 -71G C3 C4 H4 120.635 1.50 -71G C5 C4 H4 120.155 1.50 -71G C1 C6 C5 120.694 1.50 -71G C1 C6 H5 119.400 1.50 -71G C5 C6 H5 119.907 1.50 -71G N8 C7 C3 177.968 1.50 -71G C2 C1 N1 120.586 1.50 -71G C2 C1 C6 118.614 1.50 -71G N1 C1 C6 120.801 1.50 -71G C4 C5 C6 120.511 1.50 -71G C4 C5 H6 119.840 1.50 -71G C6 C5 H6 119.649 1.50 +71G C7 C3 C2 119.206 1.50 +71G C7 C3 C4 119.895 1.50 +71G C2 C3 C4 120.900 1.50 +71G C3 C2 C1 120.727 1.50 +71G C3 C2 H1 120.203 1.50 +71G C1 C2 H1 119.069 1.50 +71G C1 N1 H2 119.681 3.00 +71G C1 N1 H3 119.681 3.00 +71G H2 N1 H3 120.637 3.00 +71G C3 C4 C5 118.990 1.50 +71G C3 C4 H4 120.720 1.50 +71G C5 C4 H4 120.291 1.50 +71G C1 C6 C5 120.530 1.50 +71G C1 C6 H5 119.487 1.50 +71G C5 C6 H5 119.983 1.50 +71G N8 C7 C3 180.000 3.00 +71G C2 C1 N1 120.755 1.50 +71G C2 C1 C6 118.364 1.50 +71G N1 C1 C6 120.882 1.50 +71G C4 C5 C6 120.489 1.50 +71G C4 C5 H6 119.852 1.50 +71G C6 C5 H6 119.659 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -100,54 +122,68 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -71G const_sp2_sp2_2 C1 C2 C3 C7 180.000 5.0 2 -71G const_23 C7 C3 C4 C5 180.000 10.0 2 -71G other_tor_1 N8 C7 C3 C2 90.000 10.0 1 -71G const_sp2_sp2_7 N1 C1 C2 C3 180.000 5.0 2 -71G sp2_sp2_1 C2 C1 N1 H2 180.000 5.0 2 -71G const_17 C3 C4 C5 C6 0.000 10.0 2 -71G const_11 N1 C1 C6 C5 180.000 10.0 2 -71G const_13 C4 C5 C6 C1 0.000 10.0 2 +71G const_0 C1 C2 C3 C7 180.000 0.0 1 +71G const_1 C7 C3 C4 C5 180.000 0.0 1 +71G const_2 N1 C1 C2 C3 180.000 0.0 1 +71G sp2_sp2_1 C2 C1 N1 H2 180.000 5.0 2 +71G const_3 C3 C4 C5 C6 0.000 0.0 1 +71G const_4 N1 C1 C6 C5 180.000 0.0 1 +71G const_5 C4 C5 C6 C1 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -71G plan-1 C1 0.020 -71G plan-1 C2 0.020 -71G plan-1 C3 0.020 -71G plan-1 C4 0.020 -71G plan-1 C5 0.020 -71G plan-1 C6 0.020 -71G plan-1 C7 0.020 -71G plan-1 H1 0.020 -71G plan-1 H4 0.020 -71G plan-1 H5 0.020 -71G plan-1 H6 0.020 -71G plan-1 N1 0.020 -71G plan-2 C1 0.020 -71G plan-2 H2 0.020 -71G plan-2 H3 0.020 -71G plan-2 N1 0.020 +71G plan-1 C1 0.020 +71G plan-1 C2 0.020 +71G plan-1 C3 0.020 +71G plan-1 C4 0.020 +71G plan-1 C5 0.020 +71G plan-1 C6 0.020 +71G plan-1 C7 0.020 +71G plan-1 H1 0.020 +71G plan-1 H4 0.020 +71G plan-1 H5 0.020 +71G plan-1 H6 0.020 +71G plan-1 N1 0.020 +71G plan-2 C1 0.020 +71G plan-2 H2 0.020 +71G plan-2 H3 0.020 +71G plan-2 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +71G ring-1 C3 YES +71G ring-1 C2 YES +71G ring-1 C4 YES +71G ring-1 C6 YES +71G ring-1 C1 YES +71G ring-1 C5 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -71G SMILES ACDLabs 12.01 c1(cc(N)ccc1)C#N -71G InChI InChI 1.03 InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2 -71G InChIKey InChI 1.03 NJXPYZHXZZCTNI-UHFFFAOYSA-N -71G SMILES_CANONICAL CACTVS 3.385 Nc1cccc(c1)C#N -71G SMILES CACTVS 3.385 Nc1cccc(c1)C#N -71G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 c1cc(cc(c1)N)C#N -71G SMILES "OpenEye OEToolkits" 2.0.5 c1cc(cc(c1)N)C#N +71G SMILES ACDLabs 12.01 "c1(cc(N)ccc1)C#N" +71G InChI InChI 1.03 "InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2" +71G InChIKey InChI 1.03 NJXPYZHXZZCTNI-UHFFFAOYSA-N +71G SMILES_CANONICAL CACTVS 3.385 "Nc1cccc(c1)C#N" +71G SMILES CACTVS 3.385 "Nc1cccc(c1)C#N" +71G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(cc(c1)N)C#N" +71G SMILES "OpenEye OEToolkits" 2.0.5 "c1cc(cc(c1)N)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -71G acedrg 243 "dictionary generator" -71G acedrg_database 11 "data source" -71G rdkit 2017.03.2 "Chemoinformatics tool" -71G refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +71G acedrg 326 "dictionary generator" +71G acedrg_database 12 "data source" +71G rdkit 2023.03.3 "Chemoinformatics tool" +71G servalcat 0.4.120 'optimization tool' diff --git a/7/72F.cif b/7/72F.cif index ed0cd8e7f..e3fa4b428 100644 --- a/7/72F.cif +++ b/7/72F.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,172 +7,249 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -72F 72F N-[3-({6-[(2S)-2-cyano-3-(methylamino)-3-oxopropyl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide NON-POLYMER 70 43 . -# +72F 72F "N-[3-({6-[(2S)-2-cyano-3-(methylamino)-3-oxopropyl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide" NON-POLYMER 70 43 . + data_comp_72F -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -72F C7 C CR5 0 5.685 36.821 4.469 -72F C10 C CR6 0 2.631 34.992 6.396 -72F C6 C CR56 0 6.792 36.195 3.800 -72F C4 C CR16 0 9.067 35.764 2.470 -72F C5 C CR16 0 7.197 34.894 3.489 -72F C9 C CSP 0 3.661 35.640 5.630 -72F C1 C CH2 0 6.991 40.518 2.404 -72F N1 N NRD6 0 8.791 37.051 2.706 -72F C2 C CH2 0 7.687 39.771 3.508 -72F O1 O O 0 -1.280 31.751 6.001 -72F N2 N NRD6 0 8.334 34.691 2.825 -72F C3 C CR56 0 7.647 37.241 3.374 -72F C11 C CR16 0 2.267 33.669 6.097 -72F C13 C C 0 -0.308 31.154 6.452 -72F C12 C CR6 0 1.272 33.027 6.831 -72F N3 N NH1 0 0.932 31.695 6.503 -72F C8 C CSP 0 4.585 36.144 5.064 -72F N5 N NSP 0 1.878 38.122 4.201 -72F C30 C CSP 0 2.798 38.808 4.064 -72F C27 C CH1 0 3.944 39.703 4.008 -72F C28 C C 0 3.478 41.115 4.289 -72F O2 O O 0 3.155 41.424 5.436 -72F N4 N NH1 0 3.426 41.973 3.262 -72F C29 C CH3 0 3.008 43.354 3.420 -72F C26 C CH2 0 5.012 39.249 5.003 -72F C25 C CR5 0 5.898 38.177 4.433 -72F N N NT 0 7.092 38.455 3.764 -72F O O O2 0 7.889 41.401 1.776 -72F C C CH3 0 7.963 42.677 2.407 -72F C23 C CR6 0 1.991 35.676 7.449 -72F C24 C CH3 0 2.353 37.099 7.805 -72F C22 C CR16 0 0.998 35.011 8.171 -72F C21 C CR16 0 0.642 33.705 7.871 -72F C14 C CR6 0 -0.446 29.758 6.984 -72F C20 C CR16 0 0.208 29.369 8.151 -72F C19 C CR16 0 0.074 28.077 8.633 -72F C18 C CR16 0 -0.714 27.150 7.963 -72F C16 C CR6 0 -1.378 27.529 6.797 -72F C15 C CR16 0 -1.238 28.826 6.311 -72F C17 C CT 0 -2.230 26.542 6.057 -72F F F F 0 -1.559 25.904 5.104 -72F F1 F F 0 -3.275 27.101 5.452 -72F F2 F F 0 -2.740 25.594 6.839 -72F H1 H H 0 9.870 35.590 2.000 -72F H2 H H 0 6.668 34.160 3.747 -72F H3 H H 0 6.221 41.012 2.760 -72F H4 H H 0 6.657 39.890 1.728 -72F H5 H H 0 7.643 40.296 4.322 -72F H6 H H 0 8.620 39.653 3.271 -72F H7 H H 0 2.695 33.215 5.398 -72F H8 H H 0 1.604 31.167 6.306 -72F H9 H H 0 4.322 39.671 3.098 -72F H10 H H 0 3.646 41.704 2.462 -72F H11 H H 0 2.137 43.382 3.848 -72F H12 H H 0 2.954 43.779 2.549 -72F H13 H H 0 3.653 43.828 3.970 -72F H14 H H 0 4.576 38.905 5.811 -72F H15 H H 0 5.559 40.017 5.265 -72F H16 H H 0 8.661 43.203 1.986 -72F H17 H H 0 8.168 42.566 3.350 -72F H18 H H 0 7.112 43.136 2.312 -72F H19 H H 0 1.809 37.402 8.549 -72F H20 H H 0 2.198 37.675 7.039 -72F H21 H H 0 3.291 37.142 8.055 -72F H22 H H 0 0.561 35.458 8.878 -72F H23 H H 0 -0.031 33.276 8.372 -72F H24 H H 0 0.746 29.986 8.616 -72F H25 H H 0 0.522 27.824 9.425 -72F H26 H H 0 -0.796 26.273 8.304 -72F H27 H H 0 -1.680 29.093 5.520 +72F C7 C1 C CR5 0 -1.711 -1.357 -0.429 +72F C10 C2 C CR6 0 1.312 1.334 -0.240 +72F C6 C3 C CR56 0 -1.584 -2.784 -0.354 +72F C4 C4 C CR16 0 -2.110 -5.381 -0.287 +72F C5 C5 C CR16 0 -0.545 -3.703 -0.222 +72F C9 C6 C CSP 0 0.276 0.342 -0.317 +72F C1 C7 C CH2 0 -5.897 -2.647 0.635 +72F N1 N1 N N20 0 -3.185 -4.604 -0.417 +72F C2 C8 C CH2 0 -5.224 -2.434 -0.696 +72F O1 O1 O O 0 6.248 3.243 -0.773 +72F N2 N2 N N20 0 -0.811 -5.005 -0.188 +72F C3 C9 C CR56 0 -2.889 -3.303 -0.449 +72F C11 C10 C CR16 0 2.652 0.950 -0.207 +72F C13 C11 C C 0 6.210 2.111 -0.298 +72F C12 C12 C CR6 0 3.670 1.903 -0.159 +72F N3 N3 N NH1 0 5.028 1.444 -0.115 +72F C8 C13 C CSP 0 -0.620 -0.443 -0.370 +72F N5 N4 N NSP 0 -2.233 1.099 2.397 +72F C30 C14 C CSP 0 -3.071 1.017 1.631 +72F C27 C15 C CH1 0 -4.163 0.905 0.642 +72F C28 C16 C C 0 -4.808 2.265 0.395 +72F O2 O2 O O 0 -4.073 3.257 0.316 +72F N4 N5 N NH1 0 -6.143 2.304 0.271 +72F C29 C17 C CH3 0 -6.918 3.521 0.079 +72F C26 C18 C CH2 0 -3.633 0.329 -0.673 +72F C25 C19 C CR5 0 -3.057 -1.060 -0.560 +72F N N6 N NH0 0 -3.774 -2.248 -0.572 +72F O O3 O O2 0 -7.207 -3.106 0.379 +72F C C20 C CH3 0 -7.847 -3.748 1.479 +72F C23 C21 C CR6 0 0.960 2.692 -0.190 +72F C24 C22 C CH3 0 -0.484 3.140 -0.217 +72F C22 C23 C CR16 0 1.981 3.629 -0.117 +72F C21 C24 C CR16 0 3.309 3.248 -0.088 +72F C14 C25 C CR6 0 7.530 1.412 0.119 +72F C20 C26 C CR16 0 8.682 2.200 0.095 +72F C19 C27 C CR16 0 9.910 1.681 0.455 +72F C18 C28 C CR16 0 10.027 0.365 0.854 +72F C16 C29 C CR6 0 8.892 -0.436 0.902 +72F C15 C30 C CR16 0 7.656 0.082 0.538 +72F C17 C31 C CT 0 9.002 -1.870 1.327 +72F F F1 F F 0 10.006 -2.120 2.154 +72F F1 F2 F F 0 9.168 -2.692 0.307 +72F F2 F3 F F 0 7.943 -2.323 1.982 +72F H1 H1 H H 0 -2.277 -6.313 -0.261 +72F H2 H2 H H 0 0.346 -3.402 -0.155 +72F H3 H3 H H 0 -5.375 -3.292 1.167 +72F H4 H4 H H 0 -5.939 -1.797 1.126 +72F H5 H5 H H 0 -5.622 -1.657 -1.137 +72F H6 H6 H H 0 -5.393 -3.212 -1.265 +72F H7 H7 H H 0 2.859 0.035 -0.250 +72F H8 H8 H H 0 5.083 0.593 0.038 +72F H9 H9 H H 0 -4.848 0.291 1.005 +72F H10 H10 H H 0 -6.598 1.559 0.296 +72F H11 H11 H H 0 -6.356 4.225 -0.278 +72F H12 H12 H H 0 -7.289 3.805 0.929 +72F H13 H13 H H 0 -7.642 3.348 -0.543 +72F H14 H14 H H 0 -2.940 0.929 -1.017 +72F H15 H15 H H 0 -4.361 0.320 -1.328 +72F H16 H16 H H 0 -8.745 -4.001 1.222 +72F H17 H17 H H 0 -7.899 -3.142 2.235 +72F H18 H18 H H 0 -7.358 -4.549 1.725 +72F H19 H19 H H 0 -0.539 4.101 -0.082 +72F H20 H20 H H 0 -0.978 2.695 0.492 +72F H21 H21 H H 0 -0.878 2.913 -1.075 +72F H22 H22 H H 0 1.764 4.547 -0.082 +72F H23 H23 H H 0 3.974 3.908 -0.038 +72F H24 H24 H H 0 8.631 3.100 -0.174 +72F H25 H25 H H 0 10.677 2.231 0.425 +72F H26 H26 H H 0 10.872 0.022 1.098 +72F H27 H27 H H 0 6.893 -0.468 0.562 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +72F C7 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC){1|C<4>,1|H<1>,2|N<2>} +72F C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC){1|C<3>,1|H<1>,1|N<3>} +72F C6 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]H){1|C<3>,2|C<4>} +72F C4 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +72F C5 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(H){1|C<2>,1|C<3>,1|H<1>,1|N<2>,1|N<3>} +72F C9 C(C[6a]C[6a]2)(CC[5a]) +72F C1 C(CN[5a]HH)(OC)(H)2 +72F N1 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,3|C<3>} +72F C2 C(N[5a]C[5a,6a]C[5a])(CHHO)(H)2 +72F O1 O(CC[6a]N) +72F N2 N[6a](C[6a]C[5a,6a]H)(C[6a]N[6a]H){2|C<3>} +72F C3 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<2>,1|C<4>,1|N<2>,2|H<1>} +72F C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +72F C13 C(C[6a]C[6a]2)(NC[6a]H)(O) +72F C12 C[6a](C[6a]C[6a]H)2(NCH){1|C<2>,1|C<3>,1|H<1>} +72F N3 N(C[6a]C[6a]2)(CC[6a]O)(H) +72F C8 C(C[5a]C[5a,6a]C[5a])(CC[6a]) +72F N5 N(CC) +72F C30 C(CCCH)(N) +72F C27 C(CC[5a]HH)(CNO)(CN)(H) +72F C28 C(CCCH)(NCH)(O) +72F O2 O(CCN) +72F N4 N(CH3)(CCO)(H) +72F C29 C(NCH)(H)3 +72F C26 C(C[5a]C[5a]N[5a])(CCCH)(H)2 +72F C25 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH){1|C<3>,1|N<2>} +72F N N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(CCHH){1|C<2>,2|C<3>} +72F O O(CCHH)(CH3) +72F C C(OC)(H)3 +72F C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<3>,2|H<1>} +72F C24 C(C[6a]C[6a]2)(H)3 +72F C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|N<3>} +72F C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +72F C14 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,1|C<4>,1|H<1>} +72F C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +72F C19 C[6a](C[6a]C[6a]H)2(H){1|C<4>,2|C<3>} +72F C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +72F C16 C[6a](C[6a]C[6a]H)2(CF3){1|H<1>,2|C<3>} +72F C15 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +72F C17 C(C[6a]C[6a]2)(F)3 +72F F F(CC[6a]FF) +72F F1 F(CC[6a]FF) +72F F2 F(CC[6a]FF) +72F H1 H(C[6a]N[6a]2) +72F H2 H(C[6a]C[5a,6a]N[6a]) +72F H3 H(CCHO) +72F H4 H(CCHO) +72F H5 H(CN[5a]CH) +72F H6 H(CN[5a]CH) +72F H7 H(C[6a]C[6a]2) +72F H8 H(NC[6a]C) +72F H9 H(CC3) +72F H10 H(NCC) +72F H11 H(CHHN) +72F H12 H(CHHN) +72F H13 H(CHHN) +72F H14 H(CC[5a]CH) +72F H15 H(CC[5a]CH) +72F H16 H(CHHO) +72F H17 H(CHHO) +72F H18 H(CHHO) +72F H19 H(CC[6a]HH) +72F H20 H(CC[6a]HH) +72F H21 H(CC[6a]HH) +72F H22 H(C[6a]C[6a]2) +72F H23 H(C[6a]C[6a]2) +72F H24 H(C[6a]C[6a]2) +72F H25 H(C[6a]C[6a]2) +72F H26 H(C[6a]C[6a]2) +72F H27 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -72F O C SINGLE n 1.415 0.0200 1.415 0.0200 -72F C1 O SINGLE n 1.404 0.0100 1.404 0.0100 -72F C1 C2 SINGLE n 1.503 0.0100 1.503 0.0100 -72F N4 C29 SINGLE n 1.450 0.0100 1.450 0.0100 -72F C28 N4 SINGLE n 1.335 0.0110 1.335 0.0110 -72F C2 N SINGLE n 1.464 0.0101 1.464 0.0101 -72F C17 F SINGLE n 1.329 0.0183 1.329 0.0183 -72F C17 F2 SINGLE n 1.329 0.0183 1.329 0.0183 -72F C4 N1 DOUBLE y 1.330 0.0100 1.330 0.0100 -72F N1 C3 SINGLE y 1.334 0.0100 1.334 0.0100 -72F C3 N SINGLE y 1.384 0.0181 1.384 0.0181 -72F C25 N SINGLE y 1.379 0.0200 1.379 0.0200 -72F C27 C28 SINGLE n 1.505 0.0162 1.505 0.0162 -72F C28 O2 DOUBLE n 1.229 0.0108 1.229 0.0108 -72F C16 C17 SINGLE n 1.494 0.0100 1.494 0.0100 -72F C17 F1 SINGLE n 1.329 0.0183 1.329 0.0183 -72F C4 N2 SINGLE y 1.341 0.0100 1.341 0.0100 -72F C6 C3 DOUBLE y 1.417 0.0153 1.417 0.0153 -72F C18 C16 DOUBLE y 1.388 0.0100 1.388 0.0100 -72F C19 C18 SINGLE y 1.383 0.0105 1.383 0.0105 -72F C27 C26 SINGLE n 1.525 0.0100 1.525 0.0100 -72F C30 C27 SINGLE n 1.454 0.0200 1.454 0.0200 -72F C16 C15 SINGLE y 1.387 0.0100 1.387 0.0100 -72F C26 C25 SINGLE n 1.500 0.0100 1.500 0.0100 -72F C7 C25 DOUBLE y 1.372 0.0102 1.372 0.0102 -72F C20 C19 DOUBLE y 1.382 0.0100 1.382 0.0100 -72F C5 N2 DOUBLE y 1.329 0.0100 1.329 0.0100 -72F C6 C5 SINGLE y 1.397 0.0100 1.397 0.0100 -72F C7 C6 SINGLE y 1.438 0.0100 1.438 0.0100 -72F C14 C15 DOUBLE y 1.393 0.0100 1.393 0.0100 -72F C7 C8 SINGLE n 1.421 0.0102 1.421 0.0102 -72F C14 C20 SINGLE y 1.390 0.0100 1.390 0.0100 -72F C13 C14 SINGLE n 1.498 0.0100 1.498 0.0100 -72F N5 C30 TRIPLE n 1.149 0.0200 1.149 0.0200 -72F C13 N3 SINGLE n 1.351 0.0126 1.351 0.0126 -72F C12 N3 SINGLE n 1.411 0.0105 1.411 0.0105 -72F C9 C8 TRIPLE n 1.193 0.0123 1.193 0.0123 -72F O1 C13 DOUBLE n 1.226 0.0100 1.226 0.0100 -72F C11 C12 DOUBLE y 1.390 0.0100 1.390 0.0100 -72F C10 C11 SINGLE y 1.400 0.0100 1.400 0.0100 -72F C10 C9 SINGLE n 1.437 0.0100 1.437 0.0100 -72F C12 C21 SINGLE y 1.388 0.0100 1.388 0.0100 -72F C10 C23 DOUBLE y 1.402 0.0119 1.402 0.0119 -72F C22 C21 DOUBLE y 1.383 0.0100 1.383 0.0100 -72F C23 C22 SINGLE y 1.392 0.0100 1.392 0.0100 -72F C23 C24 SINGLE n 1.502 0.0188 1.502 0.0188 -72F C4 H1 SINGLE n 1.082 0.0130 0.947 0.0200 -72F C5 H2 SINGLE n 1.082 0.0130 0.941 0.0200 -72F C1 H3 SINGLE n 1.089 0.0100 0.981 0.0174 -72F C1 H4 SINGLE n 1.089 0.0100 0.981 0.0174 -72F C2 H5 SINGLE n 1.089 0.0100 0.970 0.0119 -72F C2 H6 SINGLE n 1.089 0.0100 0.970 0.0119 -72F C11 H7 SINGLE n 1.082 0.0130 0.937 0.0126 -72F N3 H8 SINGLE n 1.016 0.0100 0.876 0.0200 -72F C27 H9 SINGLE n 1.089 0.0100 0.987 0.0180 -72F N4 H10 SINGLE n 1.016 0.0100 0.872 0.0200 -72F C29 H11 SINGLE n 1.089 0.0100 0.971 0.0198 -72F C29 H12 SINGLE n 1.089 0.0100 0.971 0.0198 -72F C29 H13 SINGLE n 1.089 0.0100 0.971 0.0198 -72F C26 H14 SINGLE n 1.089 0.0100 0.980 0.0157 -72F C26 H15 SINGLE n 1.089 0.0100 0.980 0.0157 -72F C H16 SINGLE n 1.089 0.0100 0.971 0.0146 -72F C H17 SINGLE n 1.089 0.0100 0.971 0.0146 -72F C H18 SINGLE n 1.089 0.0100 0.971 0.0146 -72F C24 H19 SINGLE n 1.089 0.0100 0.971 0.0135 -72F C24 H20 SINGLE n 1.089 0.0100 0.971 0.0135 -72F C24 H21 SINGLE n 1.089 0.0100 0.971 0.0135 -72F C22 H22 SINGLE n 1.082 0.0130 0.943 0.0173 -72F C21 H23 SINGLE n 1.082 0.0130 0.942 0.0183 -72F C20 H24 SINGLE n 1.082 0.0130 0.941 0.0168 -72F C19 H25 SINGLE n 1.082 0.0130 0.945 0.0184 -72F C18 H26 SINGLE n 1.082 0.0130 0.944 0.0174 -72F C15 H27 SINGLE n 1.082 0.0130 0.944 0.0147 +72F O C SINGLE n 1.413 0.0146 1.413 0.0146 +72F C1 O SINGLE n 1.404 0.0100 1.404 0.0100 +72F C1 C2 SINGLE n 1.505 0.0100 1.505 0.0100 +72F N4 C29 SINGLE n 1.451 0.0100 1.451 0.0100 +72F C28 N4 SINGLE n 1.327 0.0121 1.327 0.0121 +72F C2 N SINGLE n 1.462 0.0100 1.462 0.0100 +72F C17 F SINGLE n 1.323 0.0200 1.323 0.0200 +72F C17 F2 SINGLE n 1.323 0.0200 1.323 0.0200 +72F C4 N1 DOUBLE y 1.330 0.0100 1.330 0.0100 +72F N1 C3 SINGLE y 1.333 0.0100 1.333 0.0100 +72F C3 N SINGLE y 1.376 0.0128 1.376 0.0128 +72F C25 N SINGLE y 1.369 0.0135 1.369 0.0135 +72F C27 C28 SINGLE n 1.508 0.0167 1.508 0.0167 +72F C28 O2 DOUBLE n 1.229 0.0152 1.229 0.0152 +72F C16 C17 SINGLE n 1.491 0.0130 1.491 0.0130 +72F C17 F1 SINGLE n 1.323 0.0200 1.323 0.0200 +72F C4 N2 SINGLE y 1.355 0.0100 1.355 0.0100 +72F C6 C3 DOUBLE y 1.420 0.0200 1.420 0.0200 +72F C18 C16 DOUBLE y 1.389 0.0100 1.389 0.0100 +72F C19 C18 SINGLE y 1.383 0.0130 1.383 0.0130 +72F C27 C26 SINGLE n 1.527 0.0117 1.527 0.0117 +72F C30 C27 SINGLE n 1.476 0.0100 1.476 0.0100 +72F C16 C15 SINGLE y 1.386 0.0100 1.386 0.0100 +72F C26 C25 SINGLE n 1.501 0.0102 1.501 0.0102 +72F C7 C25 DOUBLE y 1.377 0.0184 1.377 0.0184 +72F C20 C19 DOUBLE y 1.381 0.0118 1.381 0.0118 +72F C5 N2 DOUBLE y 1.334 0.0168 1.334 0.0168 +72F C6 C5 SINGLE y 1.398 0.0136 1.398 0.0136 +72F C7 C6 SINGLE y 1.438 0.0100 1.438 0.0100 +72F C14 C15 DOUBLE y 1.394 0.0100 1.394 0.0100 +72F C7 C8 SINGLE n 1.423 0.0111 1.423 0.0111 +72F C14 C20 SINGLE y 1.389 0.0120 1.389 0.0120 +72F C13 C14 SINGLE n 1.499 0.0195 1.499 0.0195 +72F N5 C30 TRIPLE n 1.138 0.0100 1.138 0.0100 +72F C13 N3 SINGLE n 1.353 0.0118 1.353 0.0118 +72F C12 N3 SINGLE n 1.423 0.0100 1.423 0.0100 +72F C9 C8 TRIPLE n 1.189 0.0170 1.189 0.0170 +72F O1 C13 DOUBLE n 1.226 0.0100 1.226 0.0100 +72F C11 C12 DOUBLE y 1.391 0.0100 1.391 0.0100 +72F C10 C11 SINGLE y 1.391 0.0135 1.391 0.0135 +72F C10 C9 SINGLE n 1.435 0.0100 1.435 0.0100 +72F C12 C21 SINGLE y 1.389 0.0105 1.389 0.0105 +72F C10 C23 DOUBLE y 1.403 0.0100 1.403 0.0100 +72F C22 C21 DOUBLE y 1.383 0.0100 1.383 0.0100 +72F C23 C22 SINGLE y 1.388 0.0113 1.388 0.0113 +72F C23 C24 SINGLE n 1.502 0.0186 1.502 0.0186 +72F C4 H1 SINGLE n 1.085 0.0150 0.947 0.0200 +72F C5 H2 SINGLE n 1.085 0.0150 0.943 0.0158 +72F C1 H3 SINGLE n 1.092 0.0100 0.982 0.0191 +72F C1 H4 SINGLE n 1.092 0.0100 0.982 0.0191 +72F C2 H5 SINGLE n 1.092 0.0100 0.979 0.0105 +72F C2 H6 SINGLE n 1.092 0.0100 0.979 0.0105 +72F C11 H7 SINGLE n 1.085 0.0150 0.939 0.0132 +72F N3 H8 SINGLE n 1.013 0.0120 0.873 0.0200 +72F C27 H9 SINGLE n 1.092 0.0100 0.989 0.0124 +72F N4 H10 SINGLE n 1.013 0.0120 0.871 0.0200 +72F C29 H11 SINGLE n 1.092 0.0100 0.970 0.0200 +72F C29 H12 SINGLE n 1.092 0.0100 0.970 0.0200 +72F C29 H13 SINGLE n 1.092 0.0100 0.970 0.0200 +72F C26 H14 SINGLE n 1.092 0.0100 0.980 0.0162 +72F C26 H15 SINGLE n 1.092 0.0100 0.980 0.0162 +72F C H16 SINGLE n 1.092 0.0100 0.968 0.0164 +72F C H17 SINGLE n 1.092 0.0100 0.968 0.0164 +72F C H18 SINGLE n 1.092 0.0100 0.968 0.0164 +72F C24 H19 SINGLE n 1.092 0.0100 0.972 0.0144 +72F C24 H20 SINGLE n 1.092 0.0100 0.972 0.0144 +72F C24 H21 SINGLE n 1.092 0.0100 0.972 0.0144 +72F C22 H22 SINGLE n 1.085 0.0150 0.944 0.0143 +72F C21 H23 SINGLE n 1.085 0.0150 0.942 0.0183 +72F C20 H24 SINGLE n 1.085 0.0150 0.942 0.0169 +72F C19 H25 SINGLE n 1.085 0.0150 0.945 0.0197 +72F C18 H26 SINGLE n 1.085 0.0150 0.944 0.0143 +72F C15 H27 SINGLE n 1.085 0.0150 0.944 0.0149 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -181,129 +257,130 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -72F C25 C7 C6 107.238 1.50 -72F C25 C7 C8 126.080 2.48 -72F C6 C7 C8 126.683 3.00 -72F C11 C10 C9 120.209 1.50 -72F C11 C10 C23 119.997 1.50 -72F C9 C10 C23 119.794 2.09 -72F C3 C6 C5 119.056 3.00 -72F C3 C6 C7 105.866 1.50 -72F C5 C6 C7 135.077 2.28 -72F N1 C4 N2 126.459 1.50 -72F N1 C4 H1 116.546 1.50 -72F N2 C4 H1 116.995 1.50 -72F N2 C5 C6 120.405 1.78 -72F N2 C5 H2 119.634 1.50 -72F C6 C5 H2 119.961 1.50 -72F C8 C9 C10 176.888 1.50 -72F O C1 C2 109.380 2.71 -72F O C1 H3 108.947 2.53 -72F O C1 H4 108.947 2.53 -72F C2 C1 H3 110.359 1.50 -72F C2 C1 H4 110.359 1.50 -72F H3 C1 H4 108.313 2.12 -72F C4 N1 C3 112.009 1.50 -72F C1 C2 N 111.989 1.71 -72F C1 C2 H5 108.995 1.50 -72F C1 C2 H6 108.995 1.50 -72F N C2 H5 108.458 1.53 -72F N C2 H6 108.458 1.53 -72F H5 C2 H6 108.606 1.72 -72F C4 N2 C5 117.402 1.54 -72F N1 C3 N 126.762 1.56 -72F N1 C3 C6 124.669 1.50 -72F N C3 C6 108.570 1.69 -72F C12 C11 C10 120.242 1.50 -72F C12 C11 H7 119.838 1.50 -72F C10 C11 H7 119.920 1.50 -72F C14 C13 N3 115.948 1.50 -72F C14 C13 O1 120.916 1.50 -72F N3 C13 O1 123.137 1.50 -72F N3 C12 C11 120.066 2.89 -72F N3 C12 C21 120.206 2.93 -72F C11 C12 C21 119.728 1.50 -72F C13 N3 C12 126.750 1.50 -72F C13 N3 H8 117.086 2.38 -72F C12 N3 H8 116.164 1.66 -72F C7 C8 C9 177.524 1.50 -72F C27 C30 N5 180.000 3.00 -72F C28 C27 C26 111.511 2.91 -72F C28 C27 C30 110.671 2.26 -72F C28 C27 H9 108.874 1.53 -72F C26 C27 C30 110.326 2.62 -72F C26 C27 H9 109.435 1.50 -72F C30 C27 H9 109.370 1.50 -72F N4 C28 C27 117.224 1.50 -72F N4 C28 O2 122.939 1.50 -72F C27 C28 O2 119.838 1.84 -72F C29 N4 C28 122.119 1.50 -72F C29 N4 H10 118.411 1.58 -72F C28 N4 H10 119.471 1.50 -72F N4 C29 H11 109.480 1.50 -72F N4 C29 H12 109.480 1.50 -72F N4 C29 H13 109.480 1.50 -72F H11 C29 H12 109.279 1.79 -72F H11 C29 H13 109.279 1.79 -72F H12 C29 H13 109.279 1.79 -72F C27 C26 C25 110.747 2.16 -72F C27 C26 H14 108.927 1.50 -72F C27 C26 H15 108.927 1.50 -72F C25 C26 H14 108.808 1.50 -72F C25 C26 H15 108.808 1.50 -72F H14 C26 H15 107.886 1.50 -72F N C25 C26 121.817 1.62 -72F N C25 C7 109.856 1.50 -72F C26 C25 C7 128.327 2.95 -72F C2 N C3 124.908 2.72 -72F C2 N C25 124.795 3.00 -72F C3 N C25 107.594 1.50 -72F C O C1 111.915 1.50 -72F O C H16 109.470 1.50 -72F O C H17 109.470 1.50 -72F O C H18 109.470 1.50 -72F H16 C H17 109.532 1.53 -72F H16 C H18 109.532 1.53 -72F H17 C H18 109.532 1.53 -72F C10 C23 C22 118.728 1.50 -72F C10 C23 C24 121.305 1.50 -72F C22 C23 C24 119.967 1.50 -72F C23 C24 H19 109.545 1.50 -72F C23 C24 H20 109.545 1.50 -72F C23 C24 H21 109.545 1.50 -72F H19 C24 H20 109.348 1.50 -72F H19 C24 H21 109.348 1.50 -72F H20 C24 H21 109.348 1.50 -72F C21 C22 C23 121.082 1.50 -72F C21 C22 H22 119.553 1.50 -72F C23 C22 H22 119.365 1.50 -72F C12 C21 C22 120.223 1.50 -72F C12 C21 H23 119.788 1.50 -72F C22 C21 H23 119.989 1.50 -72F C15 C14 C20 119.334 1.50 -72F C15 C14 C13 120.427 2.69 -72F C20 C14 C13 120.239 2.90 -72F C19 C20 C14 120.174 1.50 -72F C19 C20 H24 119.839 1.50 -72F C14 C20 H24 119.988 1.50 -72F C18 C19 C20 120.000 1.50 -72F C18 C19 H25 120.000 1.50 -72F C20 C19 H25 120.000 1.50 -72F C16 C18 C19 119.025 1.50 -72F C16 C18 H26 120.707 1.50 -72F C19 C18 H26 120.268 1.50 -72F C17 C16 C18 119.869 1.50 -72F C17 C16 C15 119.647 1.50 -72F C18 C16 C15 120.484 1.50 -72F C16 C15 C14 120.983 1.50 -72F C16 C15 H27 120.057 1.50 -72F C14 C15 H27 118.960 1.50 -72F F C17 F2 105.974 1.50 -72F F C17 C16 112.813 1.50 -72F F C17 F1 105.974 1.50 -72F F2 C17 C16 112.813 1.50 -72F F2 C17 F1 105.974 1.50 -72F C16 C17 F1 112.813 1.50 +72F C25 C7 C6 108.532 1.50 +72F C25 C7 C8 125.503 3.00 +72F C6 C7 C8 125.965 3.00 +72F C11 C10 C9 119.964 1.67 +72F C11 C10 C23 120.387 1.50 +72F C9 C10 C23 119.649 2.45 +72F C3 C6 C5 118.533 3.00 +72F C3 C6 C7 106.921 1.51 +72F C5 C6 C7 134.546 3.00 +72F N1 C4 N2 127.383 1.50 +72F N1 C4 H1 116.088 1.50 +72F N2 C4 H1 116.529 1.50 +72F N2 C5 C6 120.732 1.50 +72F N2 C5 H2 119.552 1.50 +72F C6 C5 H2 119.716 1.50 +72F C8 C9 C10 180.000 3.00 +72F O C1 C2 109.132 3.00 +72F O C1 H3 109.189 3.00 +72F O C1 H4 109.189 3.00 +72F C2 C1 H3 109.933 1.50 +72F C2 C1 H4 109.933 1.50 +72F H3 C1 H4 108.852 3.00 +72F C4 N1 C3 111.542 1.50 +72F C1 C2 N 112.143 1.50 +72F C1 C2 H5 109.090 1.50 +72F C1 C2 H6 109.090 1.50 +72F N C2 H5 108.839 1.50 +72F N C2 H6 108.839 1.50 +72F H5 C2 H6 108.852 3.00 +72F C4 N2 C5 117.498 1.50 +72F N1 C3 N 127.437 1.50 +72F N1 C3 C6 124.312 1.50 +72F N C3 C6 108.251 1.50 +72F C12 C11 C10 119.866 2.36 +72F C12 C11 H7 120.406 1.50 +72F C10 C11 H7 119.728 2.80 +72F C14 C13 N3 115.847 1.50 +72F C14 C13 O1 120.994 1.50 +72F N3 C13 O1 123.159 1.50 +72F N3 C12 C11 119.806 3.00 +72F N3 C12 C21 120.351 3.00 +72F C11 C12 C21 119.842 1.50 +72F C13 N3 C12 126.678 2.34 +72F C13 N3 H8 117.058 3.00 +72F C12 N3 H8 116.264 3.00 +72F C7 C8 C9 180.000 3.00 +72F C27 C30 N5 180.000 3.00 +72F C28 C27 C26 109.975 2.29 +72F C28 C27 C30 110.320 3.00 +72F C28 C27 H9 108.719 1.89 +72F C26 C27 C30 110.077 1.81 +72F C26 C27 H9 109.190 1.50 +72F C30 C27 H9 109.036 1.50 +72F N4 C28 C27 116.462 1.54 +72F N4 C28 O2 123.369 1.69 +72F C27 C28 O2 120.169 2.60 +72F C29 N4 C28 122.294 1.50 +72F C29 N4 H10 118.966 3.00 +72F C28 N4 H10 118.740 1.50 +72F N4 C29 H11 109.501 1.50 +72F N4 C29 H12 109.501 1.50 +72F N4 C29 H13 109.501 1.50 +72F H11 C29 H12 109.325 3.00 +72F H11 C29 H13 109.325 3.00 +72F H12 C29 H13 109.325 3.00 +72F C27 C26 C25 111.290 3.00 +72F C27 C26 H14 108.885 1.50 +72F C27 C26 H15 108.885 1.50 +72F C25 C26 H14 108.867 1.50 +72F C25 C26 H15 108.867 1.50 +72F H14 C26 H15 107.926 1.50 +72F N C25 C26 123.962 1.50 +72F N C25 C7 108.535 1.73 +72F C26 C25 C7 127.504 3.00 +72F C2 N C3 125.893 2.15 +72F C2 N C25 126.345 1.50 +72F C3 N C25 107.762 2.57 +72F C O C1 111.909 1.50 +72F O C H16 109.428 1.50 +72F O C H17 109.428 1.50 +72F O C H18 109.428 1.50 +72F H16 C H17 109.526 2.98 +72F H16 C H18 109.526 2.98 +72F H17 C H18 109.526 2.98 +72F C10 C23 C22 118.432 1.50 +72F C10 C23 C24 121.488 1.50 +72F C22 C23 C24 120.080 1.50 +72F C23 C24 H19 109.560 1.50 +72F C23 C24 H20 109.560 1.50 +72F C23 C24 H21 109.560 1.50 +72F H19 C24 H20 109.334 1.91 +72F H19 C24 H21 109.334 1.91 +72F H20 C24 H21 109.334 1.91 +72F C21 C22 C23 121.132 1.50 +72F C21 C22 H22 119.512 1.50 +72F C23 C22 H22 119.356 1.50 +72F C12 C21 C22 120.341 1.50 +72F C12 C21 H23 119.718 1.50 +72F C22 C21 H23 119.941 1.50 +72F C15 C14 C20 119.463 1.50 +72F C15 C14 C13 120.504 3.00 +72F C20 C14 C13 120.033 3.00 +72F C19 C20 C14 120.324 1.50 +72F C19 C20 H24 119.769 1.50 +72F C14 C20 H24 119.907 1.50 +72F C18 C19 C20 120.217 1.50 +72F C18 C19 H25 119.890 1.50 +72F C20 C19 H25 119.890 1.50 +72F C16 C18 C19 119.251 1.50 +72F C16 C18 H26 120.596 1.50 +72F C19 C18 H26 120.152 1.50 +72F C17 C16 C18 119.810 1.50 +72F C17 C16 C15 119.619 1.50 +72F C18 C16 C15 120.572 1.50 +72F C16 C15 C14 120.178 1.50 +72F C16 C15 H27 120.464 1.50 +72F C14 C15 H27 119.357 1.50 +72F F C17 F2 105.767 3.00 +72F F C17 C16 112.985 1.80 +72F F C17 F1 105.767 3.00 +72F F2 C17 C16 112.985 1.80 +72F F2 C17 F1 105.767 3.00 +72F C16 C17 F1 112.985 1.80 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -314,45 +391,43 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -72F other_tor_1 C9 C8 C7 C25 90.000 10.0 1 -72F const_70 C3 C6 C7 C8 180.000 10.0 2 -72F const_44 C26 C25 C7 C8 0.000 10.0 2 -72F const_52 N1 C3 N C2 0.000 10.0 2 -72F const_sp2_sp2_6 C10 C11 C12 N3 180.000 5.0 2 -72F sp2_sp2_11 O1 C13 N3 C12 0.000 5.0 2 -72F sp2_sp2_5 N3 C13 C14 C15 180.000 5.0 2 -72F sp2_sp2_13 C11 C12 N3 C13 180.000 5.0 2 -72F const_11 N3 C12 C21 C22 180.000 10.0 2 -72F sp2_sp3_13 N4 C28 C27 C26 0.000 10.0 6 -72F sp3_sp3_16 C25 C26 C27 C28 180.000 10.0 3 -72F const_sp2_sp2_3 C9 C10 C11 C12 180.000 5.0 2 -72F const_80 C9 C10 C23 C24 0.000 10.0 2 -72F other_tor_4 C8 C9 C10 C11 90.000 10.0 1 -72F sp2_sp2_1 C27 C28 N4 C29 180.000 5.0 2 -72F sp2_sp3_1 C28 N4 C29 H11 0.000 10.0 6 -72F sp2_sp3_26 N C25 C26 C27 -90.000 10.0 6 -72F const_48 C26 C25 N C2 0.000 10.0 2 -72F sp3_sp3_1 H16 C O C1 180.000 10.0 3 -72F sp2_sp3_31 C10 C23 C24 H19 150.000 10.0 6 -72F const_18 C21 C22 C23 C24 180.000 10.0 2 -72F const_53 N1 C3 C6 C5 0.000 10.0 2 -72F const_65 N2 C5 C6 C3 0.000 10.0 2 -72F const_13 C12 C21 C22 C23 0.000 10.0 2 -72F const_75 C13 C14 C20 C19 180.000 10.0 2 -72F const_23 C13 C14 C15 C16 180.000 10.0 2 -72F const_37 C18 C19 C20 C14 0.000 10.0 2 -72F const_33 C16 C18 C19 C20 0.000 10.0 2 -72F const_31 C17 C16 C18 C19 180.000 10.0 2 -72F const_26 C14 C15 C16 C17 180.000 10.0 2 -72F sp2_sp3_19 C18 C16 C17 F 150.000 10.0 6 -72F const_61 N1 C4 N2 C5 0.000 10.0 2 -72F const_59 N2 C4 N1 C3 0.000 10.0 2 -72F const_63 C6 C5 N2 C4 0.000 10.0 2 -72F other_tor_3 C7 C8 C9 C10 180.000 10.0 1 -72F sp3_sp3_4 C2 C1 O C 180.000 10.0 3 -72F sp3_sp3_7 O C1 C2 N 180.000 10.0 3 -72F const_58 N C3 N1 C4 180.000 10.0 2 -72F sp2_sp3_8 C3 N C2 C1 -90.000 10.0 6 +72F const_0 C3 C6 C7 C8 180.000 0.0 1 +72F const_1 C26 C25 C7 C8 0.000 0.0 1 +72F const_2 N1 C3 N C2 0.000 0.0 1 +72F const_3 C10 C11 C12 N3 180.000 0.0 1 +72F sp2_sp2_1 O1 C13 N3 C12 0.000 5.0 2 +72F sp2_sp2_2 N3 C13 C14 C15 180.000 5.0 2 +72F sp2_sp2_3 C11 C12 N3 C13 180.000 5.0 2 +72F const_4 N3 C12 C21 C22 180.000 0.0 1 +72F sp2_sp3_1 N4 C28 C27 C26 0.000 20.0 6 +72F sp3_sp3_1 C25 C26 C27 C28 180.000 10.0 3 +72F const_5 C9 C10 C11 C12 180.000 0.0 1 +72F const_6 C9 C10 C23 C24 0.000 0.0 1 +72F sp2_sp2_4 C27 C28 N4 C29 180.000 5.0 2 +72F sp2_sp3_2 C28 N4 C29 H11 0.000 20.0 6 +72F sp2_sp3_3 N C25 C26 C27 -90.000 20.0 6 +72F const_7 C26 C25 N C2 0.000 0.0 1 +72F sp3_sp3_2 H16 C O C1 180.000 10.0 3 +72F sp2_sp3_4 C10 C23 C24 H19 150.000 20.0 6 +72F const_8 C21 C22 C23 C24 180.000 0.0 1 +72F const_9 N1 C3 C6 C5 0.000 0.0 1 +72F const_10 N2 C5 C6 C3 0.000 0.0 1 +72F const_11 C12 C21 C22 C23 0.000 0.0 1 +72F const_12 C13 C14 C20 C19 180.000 0.0 1 +72F const_13 C13 C14 C15 C16 180.000 0.0 1 +72F const_14 C18 C19 C20 C14 0.000 0.0 1 +72F const_15 C16 C18 C19 C20 0.000 0.0 1 +72F const_16 C17 C16 C18 C19 180.000 0.0 1 +72F const_17 C14 C15 C16 C17 180.000 0.0 1 +72F sp2_sp3_5 C18 C16 C17 F 150.000 20.0 6 +72F const_18 N1 C4 N2 C5 0.000 0.0 1 +72F const_19 N2 C4 N1 C3 0.000 0.0 1 +72F const_20 C6 C5 N2 C4 0.000 0.0 1 +72F sp3_sp3_3 C2 C1 O C 180.000 10.0 3 +72F sp3_sp3_4 O C1 C2 N 180.000 10.0 3 +72F const_21 N C3 N1 C4 180.000 0.0 1 +72F sp2_sp3_6 C3 N C2 C1 -90.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -361,86 +436,124 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -72F chir_1 C27 C28 C30 C26 positive -72F chir_2 C17 F F2 F1 both +72F chir_1 C27 C28 C30 C26 positive +72F chir_2 C17 F F2 F1 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -72F plan-1 C2 0.020 -72F plan-1 C25 0.020 -72F plan-1 C26 0.020 -72F plan-1 C3 0.020 -72F plan-1 C4 0.020 -72F plan-1 C5 0.020 -72F plan-1 C6 0.020 -72F plan-1 C7 0.020 -72F plan-1 C8 0.020 -72F plan-1 H1 0.020 -72F plan-1 H2 0.020 -72F plan-1 N 0.020 -72F plan-1 N1 0.020 -72F plan-1 N2 0.020 -72F plan-2 C10 0.020 -72F plan-2 C11 0.020 -72F plan-2 C12 0.020 -72F plan-2 C21 0.020 -72F plan-2 C22 0.020 -72F plan-2 C23 0.020 -72F plan-2 C24 0.020 -72F plan-2 C9 0.020 -72F plan-2 H22 0.020 -72F plan-2 H23 0.020 -72F plan-2 H7 0.020 -72F plan-2 N3 0.020 -72F plan-3 C13 0.020 -72F plan-3 C14 0.020 -72F plan-3 C15 0.020 -72F plan-3 C16 0.020 -72F plan-3 C17 0.020 -72F plan-3 C18 0.020 -72F plan-3 C19 0.020 -72F plan-3 C20 0.020 -72F plan-3 H24 0.020 -72F plan-3 H25 0.020 -72F plan-3 H26 0.020 -72F plan-3 H27 0.020 -72F plan-4 C13 0.020 -72F plan-4 C14 0.020 -72F plan-4 N3 0.020 -72F plan-4 O1 0.020 -72F plan-5 C12 0.020 -72F plan-5 C13 0.020 -72F plan-5 H8 0.020 -72F plan-5 N3 0.020 -72F plan-6 C27 0.020 -72F plan-6 C28 0.020 -72F plan-6 N4 0.020 -72F plan-6 O2 0.020 -72F plan-7 C28 0.020 -72F plan-7 C29 0.020 -72F plan-7 H10 0.020 -72F plan-7 N4 0.020 +72F plan-1 C2 0.020 +72F plan-1 C25 0.020 +72F plan-1 C26 0.020 +72F plan-1 C3 0.020 +72F plan-1 C5 0.020 +72F plan-1 C6 0.020 +72F plan-1 C7 0.020 +72F plan-1 C8 0.020 +72F plan-1 N 0.020 +72F plan-1 N1 0.020 +72F plan-2 C3 0.020 +72F plan-2 C4 0.020 +72F plan-2 C5 0.020 +72F plan-2 C6 0.020 +72F plan-2 C7 0.020 +72F plan-2 H1 0.020 +72F plan-2 H2 0.020 +72F plan-2 N 0.020 +72F plan-2 N1 0.020 +72F plan-2 N2 0.020 +72F plan-3 C10 0.020 +72F plan-3 C11 0.020 +72F plan-3 C12 0.020 +72F plan-3 C21 0.020 +72F plan-3 C22 0.020 +72F plan-3 C23 0.020 +72F plan-3 C24 0.020 +72F plan-3 C9 0.020 +72F plan-3 H22 0.020 +72F plan-3 H23 0.020 +72F plan-3 H7 0.020 +72F plan-3 N3 0.020 +72F plan-4 C13 0.020 +72F plan-4 C14 0.020 +72F plan-4 C15 0.020 +72F plan-4 C16 0.020 +72F plan-4 C17 0.020 +72F plan-4 C18 0.020 +72F plan-4 C19 0.020 +72F plan-4 C20 0.020 +72F plan-4 H24 0.020 +72F plan-4 H25 0.020 +72F plan-4 H26 0.020 +72F plan-4 H27 0.020 +72F plan-5 C13 0.020 +72F plan-5 C14 0.020 +72F plan-5 N3 0.020 +72F plan-5 O1 0.020 +72F plan-6 C12 0.020 +72F plan-6 C13 0.020 +72F plan-6 H8 0.020 +72F plan-6 N3 0.020 +72F plan-7 C27 0.020 +72F plan-7 C28 0.020 +72F plan-7 N4 0.020 +72F plan-7 O2 0.020 +72F plan-8 C28 0.020 +72F plan-8 C29 0.020 +72F plan-8 H10 0.020 +72F plan-8 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +72F ring-1 C7 YES +72F ring-1 C6 YES +72F ring-1 C3 YES +72F ring-1 C25 YES +72F ring-1 N YES +72F ring-2 C6 YES +72F ring-2 C4 YES +72F ring-2 C5 YES +72F ring-2 N1 YES +72F ring-2 N2 YES +72F ring-2 C3 YES +72F ring-3 C10 YES +72F ring-3 C11 YES +72F ring-3 C12 YES +72F ring-3 C23 YES +72F ring-3 C22 YES +72F ring-3 C21 YES +72F ring-4 C14 YES +72F ring-4 C20 YES +72F ring-4 C19 YES +72F ring-4 C18 YES +72F ring-4 C16 YES +72F ring-4 C15 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -72F SMILES ACDLabs 12.01 c4(C#Cc1c(ccc(c1)NC(=O)c2cccc(c2)C(F)(F)F)C)c3cncnc3n(CCOC)c4CC(C#N)C(=O)NC -72F InChI InChI 1.03 InChI=1S/C31H27F3N6O3/c1-19-7-9-24(39-30(42)21-5-4-6-23(13-21)31(32,33)34)14-20(19)8-10-25-26-17-37-18-38-28(26)40(11-12-43-3)27(25)15-22(16-35)29(41)36-2/h4-7,9,13-14,17-18,22H,11-12,15H2,1-3H3,(H,36,41)(H,39,42)/t22-/m0/s1 -72F InChIKey InChI 1.03 JDCJZTAGQPRSAO-QFIPXVFZSA-N -72F SMILES_CANONICAL CACTVS 3.385 CNC(=O)[C@@H](Cc1n(CCOC)c2ncncc2c1C#Cc3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C)C#N -72F SMILES CACTVS 3.385 CNC(=O)[CH](Cc1n(CCOC)c2ncncc2c1C#Cc3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C)C#N -72F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 Cc1ccc(cc1C#Cc2c3cncnc3n(c2C[C@@H](C#N)C(=O)NC)CCOC)NC(=O)c4cccc(c4)C(F)(F)F -72F SMILES "OpenEye OEToolkits" 2.0.5 Cc1ccc(cc1C#Cc2c3cncnc3n(c2CC(C#N)C(=O)NC)CCOC)NC(=O)c4cccc(c4)C(F)(F)F +72F SMILES ACDLabs 12.01 "c4(C#Cc1c(ccc(c1)NC(=O)c2cccc(c2)C(F)(F)F)C)c3cncnc3n(CCOC)c4CC(C#N)C(=O)NC" +72F InChI InChI 1.03 "InChI=1S/C31H27F3N6O3/c1-19-7-9-24(39-30(42)21-5-4-6-23(13-21)31(32,33)34)14-20(19)8-10-25-26-17-37-18-38-28(26)40(11-12-43-3)27(25)15-22(16-35)29(41)36-2/h4-7,9,13-14,17-18,22H,11-12,15H2,1-3H3,(H,36,41)(H,39,42)/t22-/m0/s1" +72F InChIKey InChI 1.03 JDCJZTAGQPRSAO-QFIPXVFZSA-N +72F SMILES_CANONICAL CACTVS 3.385 "CNC(=O)[C@@H](Cc1n(CCOC)c2ncncc2c1C#Cc3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C)C#N" +72F SMILES CACTVS 3.385 "CNC(=O)[CH](Cc1n(CCOC)c2ncncc2c1C#Cc3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C)C#N" +72F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1ccc(cc1C#Cc2c3cncnc3n(c2C[C@@H](C#N)C(=O)NC)CCOC)NC(=O)c4cccc(c4)C(F)(F)F" +72F SMILES "OpenEye OEToolkits" 2.0.5 "Cc1ccc(cc1C#Cc2c3cncnc3n(c2CC(C#N)C(=O)NC)CCOC)NC(=O)c4cccc(c4)C(F)(F)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -72F acedrg 243 "dictionary generator" -72F acedrg_database 11 "data source" -72F rdkit 2017.03.2 "Chemoinformatics tool" -72F refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +72F acedrg 326 "dictionary generator" +72F acedrg_database 12 "data source" +72F rdkit 2023.03.3 "Chemoinformatics tool" +72F servalcat 0.4.120 'optimization tool' diff --git a/7/72Q.cif b/7/72Q.cif index ba158d9a0..24869ae49 100644 --- a/7/72Q.cif +++ b/7/72Q.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,107 +7,152 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -72Q 72Q 3-{[(1S,2S,3R)-2,3-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile NON-POLYMER 38 26 . -# +72Q 72Q "3-{[(1S,2S,3R)-2,3-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile" NON-POLYMER 38 26 . + data_comp_72Q -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -72Q N1 N NSP 0 19.270 2.552 -8.568 -72Q C16 C CSP 0 19.481 1.635 -9.232 -72Q C11 C CR6 0 19.753 0.448 -10.002 -72Q C12 C CR16 0 21.057 0.169 -10.416 -72Q C13 C CR6 0 21.323 -0.978 -11.156 -72Q C14 C CR16 0 20.295 -1.848 -11.494 -72Q C15 C CR6 0 19.015 -1.552 -11.075 -72Q F3 F F 0 18.009 -2.407 -11.404 -72Q C10 C CR16 0 18.728 -0.435 -10.345 -72Q O4 O O2 0 22.606 -1.301 -11.596 -72Q C2 C CR6 0 23.745 -1.175 -10.799 -72Q C3 C CR16 0 23.792 -1.615 -9.486 -72Q C4 C CR16 0 24.957 -1.468 -8.730 -72Q C8 C CR56 0 24.879 -0.588 -11.355 -72Q C9 C CH1 0 25.079 -0.043 -12.743 -72Q F2 F F 0 24.618 1.230 -12.875 -72Q C5 C CH1 0 26.597 -0.059 -12.884 -72Q F1 F F 0 27.026 0.908 -13.725 -72Q C7 C CR56 0 26.045 -0.439 -10.609 -72Q C6 C CH1 0 27.099 0.224 -11.460 -72Q O1 O OH1 0 27.219 1.617 -11.182 -72Q C1 C CR6 0 26.100 -0.879 -9.278 -72Q S1 S S3 0 27.562 -0.707 -8.297 -72Q O2 O O 0 28.666 -1.247 -9.034 -72Q O3 O O 0 27.306 -1.232 -6.987 -72Q C17 C CH3 0 27.793 1.027 -8.147 -72Q H1 H H 0 21.755 0.756 -10.192 -72Q H2 H H 0 20.470 -2.623 -11.996 -72Q H3 H H 0 17.840 -0.264 -10.074 -72Q H4 H H 0 23.028 -2.016 -9.097 -72Q H5 H H 0 24.971 -1.768 -7.846 -72Q H6 H H 0 24.664 -0.635 -13.407 -72Q H7 H H 0 26.900 -0.943 -13.184 -72Q H8 H H 0 27.979 -0.214 -11.331 -72Q H9 H H 0 26.493 2.011 -11.355 -72Q H10 H H 0 27.930 1.253 -7.219 -72Q H11 H H 0 27.010 1.484 -8.478 -72Q H12 H H 0 28.564 1.293 -8.661 +72Q N1 N1 N NSP 0 18.661 1.702 -7.796 +72Q C16 C1 C CSP 0 19.017 1.041 -8.658 +72Q C11 C2 C CR6 0 19.466 0.208 -9.744 +72Q C12 C3 C CR16 0 20.825 0.096 -10.020 +72Q C13 C4 C CR6 0 21.270 -0.742 -11.032 +72Q C14 C5 C CR16 0 20.349 -1.384 -11.844 +72Q C15 C6 C CR6 0 19.013 -1.264 -11.555 +72Q F3 F1 F F 0 18.119 -1.939 -12.326 +72Q C10 C7 C CR16 0 18.551 -0.481 -10.530 +72Q O4 O1 O O 0 22.594 -0.922 -11.457 +72Q C2 C8 C CR6 0 23.762 -0.776 -10.680 +72Q C3 C9 C CR16 0 23.864 -1.013 -9.319 +72Q C4 C10 C CR16 0 25.079 -0.889 -8.670 +72Q C8 C11 C CR56 0 24.928 -0.536 -11.399 +72Q C9 C12 C CH1 0 25.053 -0.287 -12.878 +72Q F2 F2 F F 0 24.721 0.980 -13.221 +72Q C5 C13 C CH1 0 26.536 -0.529 -13.107 +72Q F1 F3 F F 0 27.007 0.210 -14.144 +72Q C7 C14 C CR56 0 26.163 -0.407 -10.757 +72Q C6 C15 C CH1 0 27.206 -0.078 -11.801 +72Q O1 O2 O OH1 0 27.552 1.314 -11.799 +72Q C1 C16 C CR6 0 26.256 -0.597 -9.365 +72Q S1 S1 S S3 0 27.756 -0.474 -8.417 +72Q O2 O3 O O 0 28.880 -0.809 -9.241 +72Q O3 O4 O O 0 27.595 -1.212 -7.197 +72Q C17 C17 C CH3 0 27.869 1.225 -7.999 +72Q H1 H1 H H 0 21.448 0.557 -9.483 +72Q H2 H2 H H 0 20.636 -1.938 -12.544 +72Q H3 H3 H H 0 17.626 -0.414 -10.366 +72Q H4 H4 H H 0 23.088 -1.208 -8.820 +72Q H5 H5 H H 0 25.113 -1.017 -7.738 +72Q H6 H6 H H 0 24.517 -0.940 -13.379 +72Q H7 H7 H H 0 26.704 -1.482 -13.272 +72Q H8 H8 H H 0 28.031 -0.625 -11.658 +72Q H9 H9 H H 0 27.996 1.486 -11.110 +72Q H10 H10 H H 0 27.133 1.461 -7.416 +72Q H11 H11 H H 0 27.825 1.758 -8.805 +72Q H12 H12 H H 0 28.709 1.388 -7.546 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +72Q N1 N(CC[6a]) +72Q C16 C(C[6a]C[6a]2)(N) +72Q C11 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|F<1>,1|O<2>} +72Q C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +72Q C13 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<2>,1|C<3>,1|F<1>} +72Q C14 C[6a](C[6a]C[6a]F)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +72Q C15 C[6a](C[6a]C[6a]H)2(F){1|C<2>,1|C<3>,1|O<2>} +72Q F3 F(C[6a]C[6a]2) +72Q C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<3>,2|H<1>} +72Q O4 O(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2) +72Q C2 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(OC[6a]){1|C<3>,1|F<1>,2|C<4>,2|H<1>} +72Q C3 C[6a](C[6a]C[5,6a]O)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|S<4>} +72Q C4 C[6a](C[6a]C[5,6a]S)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|O<2>} +72Q C8 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]O)(C[5]C[5]FH){1|C<3>,1|F<1>,1|O<2>,1|S<4>,3|H<1>} +72Q C9 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]FH)(F)(H){1|H<1>,2|C<3>,2|O<2>} +72Q F2 F(C[5]C[5,6a]C[5]H) +72Q C5 C[5](C[5]C[5,6a]FH)(C[5]C[5,6a]HO)(F)(H){2|C<3>} +72Q F1 F(C[5]C[5]2H) +72Q C7 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]S)(C[5]C[5]HO){1|C<3>,1|O<2>,2|F<1>,3|H<1>} +72Q C6 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]FH)(OH)(H){1|F<1>,1|H<1>,1|S<4>,2|C<3>} +72Q O1 O(C[5]C[5,6a]C[5]H)(H) +72Q C1 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(SCOO){1|C<3>,1|O<2>,2|C<4>,2|H<1>} +72Q S1 S(C[6a]C[5,6a]C[6a])(CH3)(O)2 +72Q O2 O(SC[6a]CO) +72Q O3 O(SC[6a]CO) +72Q C17 C(SC[6a]OO)(H)3 +72Q H1 H(C[6a]C[6a]2) +72Q H2 H(C[6a]C[6a]2) +72Q H3 H(C[6a]C[6a]2) +72Q H4 H(C[6a]C[6a]2) +72Q H5 H(C[6a]C[6a]2) +72Q H6 H(C[5]C[5,6a]C[5]F) +72Q H7 H(C[5]C[5]2F) +72Q H8 H(C[5]C[5,6a]C[5]O) +72Q H9 H(OC[5]) +72Q H10 H(CHHS) +72Q H11 H(CHHS) +72Q H12 H(CHHS) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -72Q C5 F1 SINGLE n 1.349 0.0200 1.349 0.0200 -72Q C9 F2 SINGLE n 1.360 0.0109 1.360 0.0109 -72Q C9 C5 SINGLE n 1.524 0.0193 1.524 0.0193 -72Q C5 C6 SINGLE n 1.534 0.0100 1.534 0.0100 -72Q C8 C9 SINGLE n 1.505 0.0100 1.505 0.0100 -72Q C6 O1 SINGLE n 1.420 0.0200 1.420 0.0200 -72Q C7 C6 SINGLE n 1.506 0.0100 1.506 0.0100 -72Q C13 O4 SINGLE n 1.391 0.0114 1.391 0.0114 -72Q O4 C2 SINGLE n 1.391 0.0127 1.391 0.0127 -72Q C2 C8 SINGLE y 1.389 0.0134 1.389 0.0134 -72Q C8 C7 DOUBLE y 1.389 0.0100 1.389 0.0100 -72Q C13 C14 DOUBLE y 1.383 0.0100 1.383 0.0100 -72Q C14 C15 SINGLE y 1.375 0.0100 1.375 0.0100 -72Q C12 C13 SINGLE y 1.385 0.0100 1.385 0.0100 -72Q C15 F3 SINGLE n 1.361 0.0100 1.361 0.0100 -72Q C15 C10 DOUBLE y 1.361 0.0108 1.361 0.0108 -72Q C2 C3 DOUBLE y 1.382 0.0100 1.382 0.0100 -72Q C7 C1 SINGLE y 1.394 0.0114 1.394 0.0114 -72Q C11 C12 DOUBLE y 1.393 0.0100 1.393 0.0100 -72Q C11 C10 SINGLE y 1.389 0.0159 1.389 0.0159 -72Q C16 C11 SINGLE n 1.441 0.0104 1.441 0.0104 -72Q S1 O2 DOUBLE n 1.434 0.0100 1.434 0.0100 -72Q C3 C4 SINGLE y 1.392 0.0105 1.392 0.0105 -72Q C4 C1 DOUBLE y 1.391 0.0103 1.391 0.0103 -72Q C1 S1 SINGLE n 1.766 0.0100 1.766 0.0100 -72Q N1 C16 TRIPLE n 1.149 0.0200 1.149 0.0200 -72Q S1 C17 SINGLE n 1.755 0.0180 1.755 0.0180 -72Q S1 O3 DOUBLE n 1.434 0.0100 1.434 0.0100 -72Q C12 H1 SINGLE n 1.082 0.0130 0.940 0.0117 -72Q C14 H2 SINGLE n 1.082 0.0130 0.940 0.0106 -72Q C10 H3 SINGLE n 1.082 0.0130 0.944 0.0200 -72Q C3 H4 SINGLE n 1.082 0.0130 0.946 0.0163 -72Q C4 H5 SINGLE n 1.082 0.0130 0.934 0.0100 -72Q C9 H6 SINGLE n 1.089 0.0100 0.982 0.0179 -72Q C5 H7 SINGLE n 1.089 0.0100 0.981 0.0170 -72Q C6 H8 SINGLE n 1.089 0.0100 0.993 0.0169 -72Q O1 H9 SINGLE n 0.970 0.0120 0.844 0.0200 -72Q C17 H10 SINGLE n 1.089 0.0100 0.965 0.0106 -72Q C17 H11 SINGLE n 1.089 0.0100 0.965 0.0106 -72Q C17 H12 SINGLE n 1.089 0.0100 0.965 0.0106 +72Q C5 F1 SINGLE n 1.354 0.0200 1.354 0.0200 +72Q C9 F2 SINGLE n 1.354 0.0156 1.354 0.0156 +72Q C9 C5 SINGLE n 1.524 0.0200 1.524 0.0200 +72Q C5 C6 SINGLE n 1.534 0.0100 1.534 0.0100 +72Q C8 C9 SINGLE n 1.507 0.0100 1.507 0.0100 +72Q C6 O1 SINGLE n 1.433 0.0100 1.433 0.0100 +72Q C7 C6 SINGLE n 1.508 0.0100 1.508 0.0100 +72Q C13 O4 SINGLE n 1.395 0.0100 1.395 0.0100 +72Q O4 C2 SINGLE n 1.392 0.0157 1.392 0.0157 +72Q C2 C8 SINGLE y 1.396 0.0145 1.396 0.0145 +72Q C8 C7 DOUBLE y 1.394 0.0150 1.394 0.0150 +72Q C13 C14 DOUBLE y 1.384 0.0100 1.384 0.0100 +72Q C14 C15 SINGLE y 1.372 0.0100 1.372 0.0100 +72Q C12 C13 SINGLE y 1.384 0.0100 1.384 0.0100 +72Q C15 F3 SINGLE n 1.360 0.0122 1.360 0.0122 +72Q C15 C10 DOUBLE y 1.372 0.0142 1.372 0.0142 +72Q C2 C3 DOUBLE y 1.384 0.0100 1.384 0.0100 +72Q C7 C1 SINGLE y 1.400 0.0105 1.400 0.0105 +72Q C11 C12 DOUBLE y 1.391 0.0115 1.391 0.0115 +72Q C11 C10 SINGLE y 1.390 0.0100 1.390 0.0100 +72Q C16 C11 SINGLE n 1.441 0.0105 1.441 0.0105 +72Q S1 O2 DOUBLE n 1.434 0.0100 1.434 0.0100 +72Q C3 C4 SINGLE y 1.383 0.0100 1.383 0.0100 +72Q C4 C1 DOUBLE y 1.393 0.0114 1.393 0.0114 +72Q C1 S1 SINGLE n 1.769 0.0108 1.769 0.0108 +72Q N1 C16 TRIPLE n 1.143 0.0104 1.143 0.0104 +72Q S1 C17 SINGLE n 1.753 0.0100 1.753 0.0100 +72Q S1 O3 DOUBLE n 1.434 0.0100 1.434 0.0100 +72Q C12 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +72Q C14 H2 SINGLE n 1.085 0.0150 0.938 0.0100 +72Q C10 H3 SINGLE n 1.085 0.0150 0.942 0.0200 +72Q C3 H4 SINGLE n 1.085 0.0150 0.944 0.0136 +72Q C4 H5 SINGLE n 1.085 0.0150 0.943 0.0169 +72Q C9 H6 SINGLE n 1.092 0.0100 0.982 0.0158 +72Q C5 H7 SINGLE n 1.092 0.0100 0.982 0.0171 +72Q C6 H8 SINGLE n 1.092 0.0100 1.003 0.0170 +72Q O1 H9 SINGLE n 0.972 0.0180 0.841 0.0200 +72Q C17 H10 SINGLE n 1.092 0.0100 0.968 0.0130 +72Q C17 H11 SINGLE n 1.092 0.0100 0.968 0.0130 +72Q C17 H12 SINGLE n 1.092 0.0100 0.968 0.0130 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -116,75 +160,76 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -72Q C11 C16 N1 177.968 1.50 -72Q C12 C11 C10 119.290 1.50 -72Q C12 C11 C16 119.814 1.50 -72Q C10 C11 C16 120.896 1.56 -72Q C13 C12 C11 120.056 1.50 -72Q C13 C12 H1 119.842 1.50 -72Q C11 C12 H1 120.101 1.50 -72Q O4 C13 C14 119.927 3.00 -72Q O4 C13 C12 119.927 3.00 -72Q C14 C13 C12 120.146 1.50 -72Q C13 C14 C15 118.169 1.50 -72Q C13 C14 H2 120.823 1.50 -72Q C15 C14 H2 121.007 1.50 -72Q C14 C15 F3 118.475 1.50 -72Q C14 C15 C10 122.316 1.50 -72Q F3 C15 C10 119.208 1.50 -72Q C15 C10 C11 120.022 1.50 -72Q C15 C10 H3 119.824 1.50 -72Q C11 C10 H3 120.154 1.50 -72Q C13 O4 C2 118.460 2.55 -72Q O4 C2 C8 119.488 3.00 -72Q O4 C2 C3 121.154 2.15 -72Q C8 C2 C3 119.358 1.50 -72Q C2 C3 C4 120.376 1.50 -72Q C2 C3 H4 119.704 1.50 -72Q C4 C3 H4 119.920 1.50 -72Q C3 C4 C1 120.476 1.50 -72Q C3 C4 H5 119.972 1.50 -72Q C1 C4 H5 119.552 1.50 -72Q C9 C8 C2 128.795 2.27 -72Q C9 C8 C7 110.536 1.50 -72Q C2 C8 C7 120.669 1.50 -72Q F2 C9 C5 109.953 1.50 -72Q F2 C9 C8 113.100 1.50 -72Q F2 C9 H6 111.338 1.50 -72Q C5 C9 C8 103.542 1.50 -72Q C5 C9 H6 111.107 1.50 -72Q C8 C9 H6 110.967 1.50 -72Q F1 C5 C9 111.272 2.12 -72Q F1 C5 C6 109.442 2.45 -72Q F1 C5 H7 111.335 1.50 -72Q C9 C5 C6 104.443 2.26 -72Q C9 C5 H7 110.611 1.50 -72Q C6 C5 H7 110.849 1.50 -72Q C6 C7 C8 110.086 1.50 -72Q C6 C7 C1 129.184 2.17 -72Q C8 C7 C1 120.731 1.50 -72Q C5 C6 O1 112.324 1.94 -72Q C5 C6 C7 102.374 1.50 -72Q C5 C6 H8 109.581 1.50 -72Q O1 C6 C7 112.022 1.57 -72Q O1 C6 H8 109.436 1.50 -72Q C7 C6 H8 110.528 1.69 -72Q C6 O1 H9 109.349 2.27 -72Q C7 C1 C4 118.391 1.50 -72Q C7 C1 S1 121.701 2.15 -72Q C4 C1 S1 119.908 1.50 -72Q O2 S1 C1 108.278 1.50 -72Q O2 S1 C17 108.475 1.50 -72Q O2 S1 O3 118.604 1.50 -72Q C1 S1 C17 104.543 1.50 -72Q C1 S1 O3 108.278 1.50 -72Q C17 S1 O3 108.475 1.50 -72Q S1 C17 H10 109.391 1.50 -72Q S1 C17 H11 109.391 1.50 -72Q S1 C17 H12 109.391 1.50 -72Q H10 C17 H11 109.535 1.86 -72Q H10 C17 H12 109.535 1.86 -72Q H11 C17 H12 109.535 1.86 +72Q C11 C16 N1 180.000 3.00 +72Q C12 C11 C10 119.438 1.50 +72Q C12 C11 C16 120.013 1.50 +72Q C10 C11 C16 120.549 1.50 +72Q C13 C12 C11 120.035 1.50 +72Q C13 C12 H1 119.936 1.50 +72Q C11 C12 H1 120.028 1.50 +72Q O4 C13 C14 119.865 3.00 +72Q O4 C13 C12 119.865 3.00 +72Q C14 C13 C12 120.270 1.50 +72Q C13 C14 C15 118.495 1.50 +72Q C13 C14 H2 120.731 1.50 +72Q C15 C14 H2 120.774 1.50 +72Q C14 C15 F3 118.467 1.50 +72Q C14 C15 C10 122.474 1.50 +72Q F3 C15 C10 119.060 1.50 +72Q C15 C10 C11 119.288 1.50 +72Q C15 C10 H3 120.019 1.50 +72Q C11 C10 H3 120.693 1.50 +72Q C13 O4 C2 118.668 1.81 +72Q O4 C2 C8 118.090 3.00 +72Q O4 C2 C3 122.775 1.50 +72Q C8 C2 C3 119.135 1.50 +72Q C2 C3 C4 120.424 1.50 +72Q C2 C3 H4 119.554 1.50 +72Q C4 C3 H4 120.022 1.50 +72Q C3 C4 C1 120.499 1.50 +72Q C3 C4 H5 119.876 1.50 +72Q C1 C4 H5 119.616 1.50 +72Q C9 C8 C2 128.603 3.00 +72Q C9 C8 C7 110.706 2.40 +72Q C2 C8 C7 120.690 1.50 +72Q F2 C9 C5 110.304 2.01 +72Q F2 C9 C8 113.102 2.03 +72Q F2 C9 H6 111.830 1.50 +72Q C5 C9 C8 103.395 2.01 +72Q C5 C9 H6 111.122 1.50 +72Q C8 C9 H6 110.941 1.50 +72Q F1 C5 C9 111.332 3.00 +72Q F1 C5 C6 108.996 3.00 +72Q F1 C5 H7 111.293 3.00 +72Q C9 C5 C6 104.595 3.00 +72Q C9 C5 H7 110.622 1.50 +72Q C6 C5 H7 111.026 1.50 +72Q C6 C7 C8 109.818 1.50 +72Q C6 C7 C1 129.403 3.00 +72Q C8 C7 C1 120.779 1.50 +72Q C5 C6 O1 112.932 2.06 +72Q C5 C6 C7 102.470 1.50 +72Q C5 C6 H8 109.650 2.07 +72Q O1 C6 C7 111.790 3.00 +72Q O1 C6 H8 109.465 1.50 +72Q C7 C6 H8 110.300 2.24 +72Q C6 O1 H9 108.932 3.00 +72Q C7 C1 C4 118.480 1.50 +72Q C7 C1 S1 122.295 2.83 +72Q C4 C1 S1 119.225 1.50 +72Q O2 S1 C1 108.317 1.50 +72Q O2 S1 C17 108.478 1.50 +72Q O2 S1 O3 118.586 1.50 +72Q C1 S1 C17 104.507 1.50 +72Q C1 S1 O3 108.317 1.50 +72Q C17 S1 O3 108.478 1.50 +72Q S1 C17 H10 109.309 1.50 +72Q S1 C17 H11 109.309 1.50 +72Q S1 C17 H12 109.309 1.50 +72Q H10 C17 H11 109.616 2.70 +72Q H10 C17 H12 109.616 2.70 +72Q H11 C17 H12 109.616 2.70 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -195,28 +240,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -72Q const_43 O4 C2 C3 C4 180.000 10.0 2 -72Q const_24 O4 C2 C8 C9 0.000 10.0 2 -72Q const_37 C2 C3 C4 C1 0.000 10.0 2 -72Q const_35 S1 C1 C4 C3 180.000 10.0 2 -72Q sp2_sp3_5 C2 C8 C9 F2 -60.000 10.0 6 -72Q const_25 C6 C7 C8 C9 0.000 10.0 2 -72Q sp3_sp3_5 F1 C5 C9 F2 -60.000 10.0 3 -72Q sp3_sp3_14 F1 C5 C6 O1 60.000 10.0 3 -72Q sp2_sp3_8 C8 C7 C6 O1 120.000 10.0 6 -72Q const_32 S1 C1 C7 C6 0.000 10.0 2 -72Q sp3_sp3_19 C5 C6 O1 H9 180.000 10.0 3 -72Q other_tor_1 N1 C16 C11 C12 90.000 10.0 1 -72Q sp2_sp3_14 C7 C1 S1 O2 -90.000 10.0 6 -72Q sp3_sp3_22 H10 C17 S1 O2 180.000 10.0 3 -72Q const_sp2_sp2_3 C16 C11 C12 C13 180.000 5.0 2 -72Q const_46 C15 C10 C11 C16 180.000 10.0 2 -72Q const_sp2_sp2_6 C11 C12 C13 O4 180.000 5.0 2 -72Q const_11 O4 C13 C14 C15 180.000 10.0 2 -72Q sp2_sp2_1 C14 C13 O4 C2 180.000 5.0 2 -72Q const_14 C13 C14 C15 F3 180.000 10.0 2 -72Q const_18 C11 C10 C15 F3 180.000 10.0 2 -72Q sp2_sp2_3 C8 C2 O4 C13 180.000 5.0 2 +72Q const_0 O4 C2 C3 C4 180.000 0.0 1 +72Q const_1 O4 C2 C8 C9 0.000 0.0 1 +72Q const_2 C2 C3 C4 C1 0.000 0.0 1 +72Q const_3 S1 C1 C4 C3 180.000 0.0 1 +72Q sp2_sp3_1 C2 C8 C9 F2 -60.000 20.0 6 +72Q const_4 C6 C7 C8 C9 0.000 0.0 1 +72Q sp3_sp3_1 F1 C5 C9 F2 -60.000 10.0 3 +72Q sp3_sp3_2 F1 C5 C6 O1 60.000 10.0 3 +72Q sp2_sp3_2 C8 C7 C6 O1 120.000 20.0 6 +72Q const_5 S1 C1 C7 C6 0.000 0.0 1 +72Q sp3_sp3_3 C5 C6 O1 H9 180.000 10.0 3 +72Q sp2_sp3_3 C7 C1 S1 O2 -90.000 20.0 6 +72Q sp3_sp3_4 H10 C17 S1 O2 180.000 10.0 3 +72Q const_6 C16 C11 C12 C13 180.000 0.0 1 +72Q const_7 C15 C10 C11 C16 180.000 0.0 1 +72Q const_8 C11 C12 C13 O4 180.000 0.0 1 +72Q const_9 O4 C13 C14 C15 180.000 0.0 1 +72Q sp2_sp2_1 C14 C13 O4 C2 180.000 5.0 2 +72Q const_10 C13 C14 C15 F3 180.000 0.0 1 +72Q const_11 C11 C10 C15 F3 180.000 0.0 1 +72Q sp2_sp2_2 C8 C2 O4 C13 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -225,58 +270,84 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -72Q chir_1 C9 F2 C5 C8 negative -72Q chir_2 C5 F1 C9 C6 positive -72Q chir_3 C6 O1 C5 C7 positive -72Q chir_4 S1 O2 O3 C1 both +72Q chir_1 C9 F2 C5 C8 negative +72Q chir_2 C5 F1 C9 C6 positive +72Q chir_3 C6 O1 C5 C7 positive +72Q chir_4 S1 O2 O3 C1 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -72Q plan-1 C1 0.020 -72Q plan-1 C2 0.020 -72Q plan-1 C3 0.020 -72Q plan-1 C4 0.020 -72Q plan-1 C6 0.020 -72Q plan-1 C7 0.020 -72Q plan-1 C8 0.020 -72Q plan-1 C9 0.020 -72Q plan-1 H4 0.020 -72Q plan-1 H5 0.020 -72Q plan-1 O4 0.020 -72Q plan-1 S1 0.020 -72Q plan-2 C10 0.020 -72Q plan-2 C11 0.020 -72Q plan-2 C12 0.020 -72Q plan-2 C13 0.020 -72Q plan-2 C14 0.020 -72Q plan-2 C15 0.020 -72Q plan-2 C16 0.020 -72Q plan-2 F3 0.020 -72Q plan-2 H1 0.020 -72Q plan-2 H2 0.020 -72Q plan-2 H3 0.020 -72Q plan-2 O4 0.020 +72Q plan-1 C1 0.020 +72Q plan-1 C2 0.020 +72Q plan-1 C3 0.020 +72Q plan-1 C4 0.020 +72Q plan-1 C6 0.020 +72Q plan-1 C7 0.020 +72Q plan-1 C8 0.020 +72Q plan-1 C9 0.020 +72Q plan-1 H4 0.020 +72Q plan-1 H5 0.020 +72Q plan-1 O4 0.020 +72Q plan-1 S1 0.020 +72Q plan-2 C10 0.020 +72Q plan-2 C11 0.020 +72Q plan-2 C12 0.020 +72Q plan-2 C13 0.020 +72Q plan-2 C14 0.020 +72Q plan-2 C15 0.020 +72Q plan-2 C16 0.020 +72Q plan-2 F3 0.020 +72Q plan-2 H1 0.020 +72Q plan-2 H2 0.020 +72Q plan-2 H3 0.020 +72Q plan-2 O4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +72Q ring-1 C2 YES +72Q ring-1 C3 YES +72Q ring-1 C4 YES +72Q ring-1 C8 YES +72Q ring-1 C7 YES +72Q ring-1 C1 YES +72Q ring-2 C8 NO +72Q ring-2 C9 NO +72Q ring-2 C5 NO +72Q ring-2 C7 NO +72Q ring-2 C6 NO +72Q ring-3 C11 YES +72Q ring-3 C12 YES +72Q ring-3 C13 YES +72Q ring-3 C14 YES +72Q ring-3 C15 YES +72Q ring-3 C10 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -72Q SMILES ACDLabs 12.01 N#Cc1cc(cc(c1)F)Oc2ccc(c3c2C(F)C(C3O)F)S(C)(=O)=O -72Q InChI InChI 1.03 InChI=1S/C17H12F3NO4S/c1-26(23,24)12-3-2-11(13-14(12)17(22)16(20)15(13)19)25-10-5-8(7-21)4-9(18)6-10/h2-6,15-17,22H,1H3/t15-,16-,17+/m1/s1 -72Q InChIKey InChI 1.03 LOMMPXLFBTZENJ-ZACQAIPSSA-N -72Q SMILES_CANONICAL CACTVS 3.385 C[S](=O)(=O)c1ccc(Oc2cc(F)cc(c2)C#N)c3[C@@H](F)[C@@H](F)[C@@H](O)c13 -72Q SMILES CACTVS 3.385 C[S](=O)(=O)c1ccc(Oc2cc(F)cc(c2)C#N)c3[CH](F)[CH](F)[CH](O)c13 -72Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 CS(=O)(=O)c1ccc(c2c1[C@@H]([C@@H]([C@@H]2F)F)O)Oc3cc(cc(c3)F)C#N -72Q SMILES "OpenEye OEToolkits" 2.0.5 CS(=O)(=O)c1ccc(c2c1C(C(C2F)F)O)Oc3cc(cc(c3)F)C#N +72Q SMILES ACDLabs 12.01 "N#Cc1cc(cc(c1)F)Oc2ccc(c3c2C(F)C(C3O)F)S(C)(=O)=O" +72Q InChI InChI 1.03 "InChI=1S/C17H12F3NO4S/c1-26(23,24)12-3-2-11(13-14(12)17(22)16(20)15(13)19)25-10-5-8(7-21)4-9(18)6-10/h2-6,15-17,22H,1H3/t15-,16-,17+/m1/s1" +72Q InChIKey InChI 1.03 LOMMPXLFBTZENJ-ZACQAIPSSA-N +72Q SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)c1ccc(Oc2cc(F)cc(c2)C#N)c3[C@@H](F)[C@@H](F)[C@@H](O)c13" +72Q SMILES CACTVS 3.385 "C[S](=O)(=O)c1ccc(Oc2cc(F)cc(c2)C#N)c3[CH](F)[CH](F)[CH](O)c13" +72Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CS(=O)(=O)c1ccc(c2c1[C@@H]([C@@H]([C@@H]2F)F)O)Oc3cc(cc(c3)F)C#N" +72Q SMILES "OpenEye OEToolkits" 2.0.5 "CS(=O)(=O)c1ccc(c2c1C(C(C2F)F)O)Oc3cc(cc(c3)F)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -72Q acedrg 243 "dictionary generator" -72Q acedrg_database 11 "data source" -72Q rdkit 2017.03.2 "Chemoinformatics tool" -72Q refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +72Q acedrg 326 "dictionary generator" +72Q acedrg_database 12 "data source" +72Q rdkit 2023.03.3 "Chemoinformatics tool" +72Q servalcat 0.4.120 'optimization tool' diff --git a/7/738.cif b/7/738.cif index 9e9e5cdb3..511565f47 100644 --- a/7/738.cif +++ b/7/738.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,99 +7,140 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -738 738 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide NON-POLYMER 34 21 . -# +738 738 "N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide" NON-POLYMER 34 21 . + data_comp_738 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -738 F19 F F 0 20.024 10.436 35.241 -738 C16 C CR6 0 19.207 11.494 35.033 -738 C18 C CR16 0 18.489 11.971 36.107 -738 C21 C CR16 0 17.650 13.048 35.914 -738 C20 C CR16 0 17.540 13.629 34.666 -738 C17 C CR16 0 18.271 13.132 33.603 -738 C14 C CR6 0 19.132 12.044 33.761 -738 C13 C C 0 19.910 11.530 32.577 -738 O15 O O 0 20.405 12.307 31.776 -738 N10 N NH1 0 19.975 10.168 32.439 -738 C5 C CR5 0 21.005 9.390 31.902 -738 C2 C CR5 0 21.030 7.990 31.730 -738 C6 C CSP 0 19.969 7.122 32.102 -738 N11 N NSP 0 19.131 6.398 32.406 -738 S7 S S2 0 22.453 10.006 31.330 -738 C3 C CR56 0 23.094 8.539 30.876 -738 C8 C CH2 0 24.438 8.436 30.272 -738 C12 C CH2 0 24.590 7.052 29.646 -738 C9 C CH2 0 24.074 5.944 30.546 -738 C4 C CH2 0 22.576 6.105 30.831 -738 C1 C CR56 0 22.220 7.526 31.156 -738 H18 H H 0 18.570 11.569 36.954 -738 H21 H H 0 17.153 13.387 36.637 -738 H20 H H 0 16.966 14.366 34.538 -738 H17 H H 0 18.190 13.534 32.756 -738 HN10 H H 0 19.286 9.707 32.712 -738 H81 H H 0 24.553 9.125 29.586 -738 H82 H H 0 25.126 8.568 30.956 -738 H121 H H 0 25.545 6.890 29.449 -738 H122 H H 0 24.094 7.029 28.790 -738 H91 H H 0 24.578 5.959 31.399 -738 H92 H H 0 24.237 5.070 30.110 -738 H41 H H 0 22.324 5.522 31.590 -738 H42 H H 0 22.060 5.811 30.039 +738 F19 F19 F F 0 2.594 2.355 0.836 +738 C16 C16 C CR6 0 3.719 1.678 0.481 +738 C18 C18 C CR16 0 4.923 2.303 0.699 +738 C21 C21 C CR16 0 6.076 1.647 0.349 +738 C20 C20 C CR16 0 6.012 0.391 -0.209 +738 C17 C17 C CR16 0 4.791 -0.217 -0.415 +738 C14 C14 C CR6 0 3.590 0.420 -0.091 +738 C13 C13 C C 0 2.297 -0.295 -0.330 +738 O15 O15 O O 0 2.279 -1.474 -0.650 +738 N10 N10 N NH1 0 1.127 0.409 -0.190 +738 C5 C5 C CR5 0 -0.179 -0.093 -0.154 +738 C2 C2 C CR5 0 -1.341 0.676 -0.180 +738 C6 C6 C CSP 0 -1.337 2.097 -0.243 +738 N11 N11 N NSP 0 -1.333 3.239 -0.294 +738 S7 S7 S S2 0 -0.572 -1.777 -0.080 +738 C3 C3 C CR56 0 -2.273 -1.444 -0.083 +738 C8 C8 C CH2 0 -3.292 -2.547 -0.018 +738 C12 C12 C CH2 0 -4.692 -2.018 -0.319 +738 C9 C9 C CH2 0 -4.977 -0.643 0.245 +738 C4 C4 C CH2 0 -3.950 0.414 -0.148 +738 C1 C1 C CR56 0 -2.539 -0.114 -0.130 +738 H18 H18 H H 0 4.954 3.163 1.082 +738 H21 H21 H H 0 6.912 2.060 0.493 +738 H20 H20 H H 0 6.806 -0.058 -0.449 +738 H17 H17 H H 0 4.767 -1.073 -0.804 +738 HN10 HN10 H H 0 1.204 1.252 -0.138 +738 H81 H81 H H 0 -3.061 -3.240 -0.662 +738 H82 H82 H H 0 -3.279 -2.946 0.871 +738 H121 H121 H H 0 -5.344 -2.644 0.043 +738 H122 H122 H H 0 -4.814 -1.992 -1.284 +738 H91 H91 H H 0 -5.009 -0.703 1.224 +738 H92 H92 H H 0 -5.862 -0.353 -0.064 +738 H41 H41 H H 0 -4.015 1.169 0.467 +738 H42 H42 H H 0 -4.155 0.743 -1.044 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +738 F19 F(C[6a]C[6a]2) +738 C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|C<3>,2|H<1>} +738 C18 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +738 C21 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|F<1>,1|H<1>} +738 C20 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +738 C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|H<1>} +738 C14 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CNO){1|C<3>,2|H<1>} +738 C13 C(C[6a]C[6a]2)(NC[5a]H)(O) +738 O15 O(CC[6a]N) +738 N10 N(C[5a]C[5a]S[5a])(CC[6a]O)(H) +738 C5 C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH){2|C<4>} +738 C2 C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CN){2|C<4>,2|H<1>} +738 C6 C(C[5a]C[5a,6]C[5a])(N) +738 N11 N(CC[5a]) +738 S7 S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<2>,2|C<4>,2|H<1>} +738 C3 C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(S[5a]C[5a]){1|C<2>,1|C<4>,1|N<3>,4|H<1>} +738 C8 C[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]HH)(H)2{1|C<4>,2|C<3>,2|H<1>} +738 C12 C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(H)2{1|C<3>,1|S<2>,2|H<1>} +738 C9 C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(H)2{2|C<3>,2|H<1>} +738 C4 C[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(H)2{1|C<2>,1|C<3>,1|C<4>,1|S<2>,2|H<1>} +738 C1 C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HH){1|C<4>,1|N<3>,4|H<1>} +738 H18 H(C[6a]C[6a]2) +738 H21 H(C[6a]C[6a]2) +738 H20 H(C[6a]C[6a]2) +738 H17 H(C[6a]C[6a]2) +738 HN10 H(NC[5a]C) +738 H81 H(C[6]C[5a,6]C[6]H) +738 H82 H(C[6]C[5a,6]C[6]H) +738 H121 H(C[6]C[6]2H) +738 H122 H(C[6]C[6]2H) +738 H91 H(C[6]C[6]2H) +738 H92 H(C[6]C[6]2H) +738 H41 H(C[6]C[5a,6]C[6]H) +738 H42 H(C[6]C[5a,6]C[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -738 C8 C12 SINGLE n 1.521 0.0176 1.521 0.0176 -738 C12 C9 SINGLE n 1.511 0.0200 1.511 0.0200 -738 C3 C8 SINGLE n 1.476 0.0100 1.476 0.0100 -738 C9 C4 SINGLE n 1.530 0.0100 1.530 0.0100 -738 C4 C1 SINGLE n 1.497 0.0100 1.497 0.0100 -738 C3 C1 DOUBLE y 1.347 0.0200 1.347 0.0200 -738 S7 C3 SINGLE y 1.695 0.0200 1.695 0.0200 -738 C2 C1 SINGLE y 1.375 0.0154 1.375 0.0154 -738 C5 S7 SINGLE y 1.695 0.0200 1.695 0.0200 -738 C5 C2 DOUBLE y 1.385 0.0200 1.385 0.0200 -738 C2 C6 SINGLE n 1.420 0.0100 1.420 0.0100 -738 N10 C5 SINGLE n 1.377 0.0194 1.377 0.0194 -738 C6 N11 TRIPLE n 1.149 0.0200 1.149 0.0200 -738 C13 O15 DOUBLE n 1.221 0.0100 1.221 0.0100 -738 C13 N10 SINGLE n 1.360 0.0157 1.360 0.0157 -738 C14 C13 SINGLE n 1.500 0.0200 1.500 0.0200 -738 C17 C14 SINGLE y 1.392 0.0100 1.392 0.0100 -738 C20 C17 DOUBLE y 1.379 0.0100 1.379 0.0100 -738 C16 C14 DOUBLE y 1.380 0.0134 1.380 0.0134 -738 C21 C20 SINGLE y 1.377 0.0109 1.377 0.0109 -738 F19 C16 SINGLE n 1.353 0.0100 1.353 0.0100 -738 C16 C18 SINGLE y 1.372 0.0108 1.372 0.0108 -738 C18 C21 DOUBLE y 1.373 0.0120 1.373 0.0120 -738 C18 H18 SINGLE n 1.082 0.0130 0.941 0.0154 -738 C21 H21 SINGLE n 1.082 0.0130 0.941 0.0200 -738 C20 H20 SINGLE n 1.082 0.0130 0.943 0.0180 -738 C17 H17 SINGLE n 1.082 0.0130 0.941 0.0168 -738 N10 HN10 SINGLE n 1.016 0.0100 0.873 0.0200 -738 C8 H81 SINGLE n 1.089 0.0100 0.979 0.0169 -738 C8 H82 SINGLE n 1.089 0.0100 0.979 0.0169 -738 C12 H121 SINGLE n 1.089 0.0100 0.989 0.0138 -738 C12 H122 SINGLE n 1.089 0.0100 0.989 0.0138 -738 C9 H91 SINGLE n 1.089 0.0100 0.991 0.0137 -738 C9 H92 SINGLE n 1.089 0.0100 0.991 0.0137 -738 C4 H41 SINGLE n 1.089 0.0100 0.990 0.0116 -738 C4 H42 SINGLE n 1.089 0.0100 0.990 0.0116 +738 C8 C12 SINGLE n 1.516 0.0162 1.516 0.0162 +738 C12 C9 SINGLE n 1.500 0.0200 1.500 0.0200 +738 C3 C8 SINGLE n 1.500 0.0100 1.500 0.0100 +738 C9 C4 SINGLE n 1.519 0.0129 1.519 0.0129 +738 C4 C1 SINGLE n 1.503 0.0100 1.503 0.0100 +738 C3 C1 DOUBLE y 1.358 0.0100 1.358 0.0100 +738 S7 C3 SINGLE y 1.735 0.0100 1.735 0.0100 +738 C2 C1 SINGLE y 1.436 0.0100 1.436 0.0100 +738 C5 S7 SINGLE y 1.727 0.0100 1.727 0.0100 +738 C5 C2 DOUBLE y 1.384 0.0143 1.384 0.0143 +738 C2 C6 SINGLE n 1.422 0.0100 1.422 0.0100 +738 N10 C5 SINGLE n 1.386 0.0128 1.386 0.0128 +738 C6 N11 TRIPLE n 1.143 0.0100 1.143 0.0100 +738 C13 O15 DOUBLE n 1.220 0.0100 1.220 0.0100 +738 C13 N10 SINGLE n 1.362 0.0100 1.362 0.0100 +738 C14 C13 SINGLE n 1.486 0.0100 1.486 0.0100 +738 C17 C14 SINGLE y 1.393 0.0100 1.393 0.0100 +738 C20 C17 DOUBLE y 1.380 0.0104 1.380 0.0104 +738 C16 C14 DOUBLE y 1.381 0.0127 1.381 0.0127 +738 C21 C20 SINGLE y 1.378 0.0124 1.378 0.0124 +738 F19 C16 SINGLE n 1.360 0.0200 1.360 0.0200 +738 C16 C18 SINGLE y 1.373 0.0180 1.373 0.0180 +738 C18 C21 DOUBLE y 1.374 0.0120 1.374 0.0120 +738 C18 H18 SINGLE n 1.085 0.0150 0.942 0.0161 +738 C21 H21 SINGLE n 1.085 0.0150 0.944 0.0200 +738 C20 H20 SINGLE n 1.085 0.0150 0.943 0.0175 +738 C17 H17 SINGLE n 1.085 0.0150 0.942 0.0169 +738 N10 HN10 SINGLE n 1.013 0.0120 0.852 0.0190 +738 C8 H81 SINGLE n 1.092 0.0100 0.974 0.0100 +738 C8 H82 SINGLE n 1.092 0.0100 0.974 0.0100 +738 C12 H121 SINGLE n 1.092 0.0100 0.973 0.0132 +738 C12 H122 SINGLE n 1.092 0.0100 0.973 0.0132 +738 C9 H91 SINGLE n 1.092 0.0100 0.981 0.0140 +738 C9 H92 SINGLE n 1.092 0.0100 0.981 0.0140 +738 C4 H41 SINGLE n 1.092 0.0100 0.976 0.0100 +738 C4 H42 SINGLE n 1.092 0.0100 0.976 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -108,68 +148,69 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -738 C14 C16 F19 118.774 1.50 -738 C14 C16 C18 123.368 1.50 -738 F19 C16 C18 117.858 1.50 -738 C16 C18 C21 118.448 1.50 -738 C16 C18 H18 120.654 1.50 -738 C21 C18 H18 120.898 1.50 -738 C20 C21 C18 120.324 1.50 -738 C20 C21 H21 119.998 1.50 -738 C18 C21 H21 119.684 1.50 -738 C17 C20 C21 120.276 1.50 -738 C17 C20 H20 119.817 1.50 -738 C21 C20 H20 119.908 1.50 -738 C14 C17 C20 121.204 1.50 -738 C14 C17 H17 119.171 1.50 -738 C20 C17 H17 119.621 1.50 -738 C13 C14 C17 120.571 2.89 -738 C13 C14 C16 123.052 2.03 -738 C17 C14 C16 116.377 1.50 -738 O15 C13 N10 122.627 1.50 -738 O15 C13 C14 121.114 1.50 -738 N10 C13 C14 116.259 1.50 -738 C5 N10 C13 125.179 2.40 -738 C5 N10 HN10 116.273 2.55 -738 C13 N10 HN10 118.548 1.72 -738 S7 C5 C2 108.156 3.00 -738 S7 C5 N10 121.980 3.00 -738 C2 C5 N10 129.864 2.73 -738 C1 C2 C5 107.906 1.50 -738 C1 C2 C6 125.605 2.25 -738 C5 C2 C6 126.489 3.00 -738 C2 C6 N11 178.257 1.50 -738 C3 S7 C5 108.156 3.00 -738 C8 C3 C1 128.673 2.02 -738 C8 C3 S7 123.171 3.00 -738 C1 C3 S7 108.156 3.00 -738 C12 C8 C3 108.123 1.50 -738 C12 C8 H81 109.739 1.50 -738 C12 C8 H82 109.739 1.50 -738 C3 C8 H81 109.983 1.50 -738 C3 C8 H82 109.983 1.50 -738 H81 C8 H82 108.071 1.50 -738 C8 C12 C9 112.309 2.44 -738 C8 C12 H121 109.015 1.50 -738 C8 C12 H122 109.015 1.50 -738 C9 C12 H121 109.066 1.50 -738 C9 C12 H122 109.066 1.50 -738 H121 C12 H122 107.960 1.50 -738 C12 C9 C4 110.898 1.50 -738 C12 C9 H91 109.066 1.50 -738 C12 C9 H92 109.066 1.50 -738 C4 C9 H91 109.610 1.51 -738 C4 C9 H92 109.610 1.51 -738 H91 C9 H92 107.960 1.50 -738 C9 C4 C1 110.474 1.50 -738 C9 C4 H41 109.544 1.50 -738 C9 C4 H42 109.544 1.50 -738 C1 C4 H41 109.627 1.50 -738 C1 C4 H42 109.627 1.50 -738 H41 C4 H42 108.067 1.50 -738 C4 C1 C3 121.448 1.50 -738 C4 C1 C2 130.925 2.34 -738 C3 C1 C2 107.627 1.55 +738 C14 C16 F19 118.834 1.50 +738 C14 C16 C18 123.329 1.50 +738 F19 C16 C18 117.837 1.50 +738 C16 C18 C21 118.412 1.50 +738 C16 C18 H18 120.644 1.50 +738 C21 C18 H18 120.944 1.50 +738 C20 C21 C18 120.317 1.50 +738 C20 C21 H21 120.011 1.50 +738 C18 C21 H21 119.672 1.50 +738 C17 C20 C21 120.244 1.50 +738 C17 C20 H20 119.823 1.50 +738 C21 C20 H20 119.933 1.50 +738 C14 C17 C20 121.266 1.74 +738 C14 C17 H17 119.079 2.05 +738 C20 C17 H17 119.655 1.50 +738 C13 C14 C17 119.462 3.00 +738 C13 C14 C16 124.106 3.00 +738 C17 C14 C16 116.432 1.50 +738 O15 C13 N10 120.976 1.50 +738 O15 C13 C14 122.108 1.50 +738 N10 C13 C14 116.916 2.51 +738 C5 N10 C13 124.791 1.50 +738 C5 N10 HN10 117.100 1.50 +738 C13 N10 HN10 118.110 3.00 +738 S7 C5 C2 110.428 1.50 +738 S7 C5 N10 122.545 1.50 +738 C2 C5 N10 127.026 3.00 +738 C1 C2 C5 112.669 1.50 +738 C1 C2 C6 124.405 1.50 +738 C5 C2 C6 122.926 1.50 +738 C2 C6 N11 180.000 3.00 +738 C3 S7 C5 91.612 1.50 +738 C8 C3 C1 125.819 1.50 +738 C8 C3 S7 121.216 1.50 +738 C1 C3 S7 112.965 1.50 +738 C12 C8 C3 109.644 1.50 +738 C12 C8 H81 109.794 1.50 +738 C12 C8 H82 109.794 1.50 +738 C3 C8 H81 109.680 1.50 +738 C3 C8 H82 109.680 1.50 +738 H81 C8 H82 108.285 1.50 +738 C8 C12 C9 112.913 3.00 +738 C8 C12 H121 108.934 1.50 +738 C8 C12 H122 108.934 1.50 +738 C9 C12 H121 109.044 1.50 +738 C9 C12 H122 109.044 1.50 +738 H121 C12 H122 107.918 1.50 +738 C12 C9 C4 112.705 3.00 +738 C12 C9 H91 109.044 1.50 +738 C12 C9 H92 109.044 1.50 +738 C4 C9 H91 109.029 1.50 +738 C4 C9 H92 109.029 1.50 +738 H91 C9 H92 107.918 1.50 +738 C9 C4 C1 111.344 1.50 +738 C9 C4 H41 109.508 1.50 +738 C9 C4 H42 109.508 1.50 +738 C1 C4 H41 109.350 1.50 +738 C1 C4 H42 109.350 1.50 +738 H41 C4 H42 108.010 1.50 +738 C4 C1 C3 121.797 1.50 +738 C4 C1 C2 125.877 1.50 +738 C3 C1 C2 112.326 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -180,79 +221,104 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -738 const_36 C6 C2 C5 N10 0.000 10.0 2 -738 const_22 N10 C5 S7 C3 180.000 10.0 2 -738 other_tor_1 N11 C6 C2 C1 90.000 10.0 1 -738 const_32 C4 C1 C2 C6 0.000 10.0 2 -738 const_24 C8 C3 S7 C5 180.000 10.0 2 -738 sp2_sp3_1 C1 C3 C8 C12 0.000 10.0 6 -738 const_25 C4 C1 C3 C8 0.000 10.0 2 -738 sp3_sp3_1 C9 C12 C8 C3 -60.000 10.0 3 -738 sp3_sp3_10 C8 C12 C9 C4 60.000 10.0 3 -738 sp3_sp3_19 C1 C4 C9 C12 -60.000 10.0 3 -738 sp2_sp3_7 C3 C1 C4 C9 0.000 10.0 6 -738 const_39 F19 C16 C18 C21 180.000 10.0 2 -738 const_sp2_sp2_4 C13 C14 C16 F19 0.000 5.0 2 -738 const_17 C16 C18 C21 C20 0.000 10.0 2 -738 const_13 C17 C20 C21 C18 0.000 10.0 2 -738 const_sp2_sp2_9 C14 C17 C20 C21 0.000 5.0 2 -738 const_sp2_sp2_7 C13 C14 C17 C20 180.000 5.0 2 -738 sp2_sp2_11 O15 C13 C14 C17 0.000 5.0 2 -738 sp2_sp2_7 O15 C13 N10 C5 0.000 5.0 2 -738 sp2_sp2_3 S7 C5 N10 C13 0.000 5.0 2 +738 const_0 C6 C2 C5 N10 0.000 0.0 1 +738 const_1 N10 C5 S7 C3 180.000 0.0 1 +738 const_2 C4 C1 C2 C6 0.000 0.0 1 +738 const_3 C8 C3 S7 C5 180.000 0.0 1 +738 sp2_sp3_1 C1 C3 C8 C12 0.000 20.0 6 +738 const_4 C4 C1 C3 C8 0.000 0.0 1 +738 sp3_sp3_1 C9 C12 C8 C3 -60.000 10.0 3 +738 sp3_sp3_2 C8 C12 C9 C4 60.000 10.0 3 +738 sp3_sp3_3 C1 C4 C9 C12 -60.000 10.0 3 +738 sp2_sp3_2 C3 C1 C4 C9 0.000 20.0 6 +738 const_5 F19 C16 C18 C21 180.000 0.0 1 +738 const_6 C13 C14 C16 F19 0.000 0.0 1 +738 const_7 C16 C18 C21 C20 0.000 0.0 1 +738 const_8 C17 C20 C21 C18 0.000 0.0 1 +738 const_9 C14 C17 C20 C21 0.000 0.0 1 +738 const_10 C13 C14 C17 C20 180.000 0.0 1 +738 sp2_sp2_1 O15 C13 C14 C17 0.000 5.0 2 +738 sp2_sp2_2 O15 C13 N10 C5 0.000 5.0 2 +738 sp2_sp2_3 S7 C5 N10 C13 0.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -738 plan-1 C1 0.020 -738 plan-1 C2 0.020 -738 plan-1 C3 0.020 -738 plan-1 C4 0.020 -738 plan-1 C5 0.020 -738 plan-1 C6 0.020 -738 plan-1 C8 0.020 -738 plan-1 N10 0.020 -738 plan-1 S7 0.020 -738 plan-2 C13 0.020 -738 plan-2 C14 0.020 -738 plan-2 C16 0.020 -738 plan-2 C17 0.020 -738 plan-2 C18 0.020 -738 plan-2 C20 0.020 -738 plan-2 C21 0.020 -738 plan-2 F19 0.020 -738 plan-2 H17 0.020 -738 plan-2 H18 0.020 -738 plan-2 H20 0.020 -738 plan-2 H21 0.020 -738 plan-3 C13 0.020 -738 plan-3 C14 0.020 -738 plan-3 N10 0.020 -738 plan-3 O15 0.020 -738 plan-4 C13 0.020 -738 plan-4 C5 0.020 -738 plan-4 HN10 0.020 -738 plan-4 N10 0.020 +738 plan-1 C1 0.020 +738 plan-1 C2 0.020 +738 plan-1 C3 0.020 +738 plan-1 C4 0.020 +738 plan-1 C5 0.020 +738 plan-1 C6 0.020 +738 plan-1 C8 0.020 +738 plan-1 N10 0.020 +738 plan-1 S7 0.020 +738 plan-2 C13 0.020 +738 plan-2 C14 0.020 +738 plan-2 C16 0.020 +738 plan-2 C17 0.020 +738 plan-2 C18 0.020 +738 plan-2 C20 0.020 +738 plan-2 C21 0.020 +738 plan-2 F19 0.020 +738 plan-2 H17 0.020 +738 plan-2 H18 0.020 +738 plan-2 H20 0.020 +738 plan-2 H21 0.020 +738 plan-3 C13 0.020 +738 plan-3 C14 0.020 +738 plan-3 N10 0.020 +738 plan-3 O15 0.020 +738 plan-4 C13 0.020 +738 plan-4 C5 0.020 +738 plan-4 HN10 0.020 +738 plan-4 N10 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +738 ring-1 C5 YES +738 ring-1 C2 YES +738 ring-1 S7 YES +738 ring-1 C3 YES +738 ring-1 C1 YES +738 ring-2 C3 NO +738 ring-2 C8 NO +738 ring-2 C12 NO +738 ring-2 C9 NO +738 ring-2 C4 NO +738 ring-2 C1 NO +738 ring-3 C16 YES +738 ring-3 C18 YES +738 ring-3 C21 YES +738 ring-3 C20 YES +738 ring-3 C17 YES +738 ring-3 C14 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -738 SMILES ACDLabs 10.04 Fc1ccccc1C(=O)Nc2sc3c(c2C#N)CCCC3 -738 SMILES_CANONICAL CACTVS 3.341 Fc1ccccc1C(=O)Nc2sc3CCCCc3c2C#N -738 SMILES CACTVS 3.341 Fc1ccccc1C(=O)Nc2sc3CCCCc3c2C#N -738 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)C(=O)Nc2c(c3c(s2)CCCC3)C#N)F -738 SMILES "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)C(=O)Nc2c(c3c(s2)CCCC3)C#N)F -738 InChI InChI 1.03 InChI=1S/C16H13FN2OS/c17-13-7-3-1-6-11(13)15(20)19-16-12(9-18)10-5-2-4-8-14(10)21-16/h1,3,6-7H,2,4-5,8H2,(H,19,20) -738 InChIKey InChI 1.03 YVYPYORTKAIUGJ-UHFFFAOYSA-N +738 SMILES ACDLabs 10.04 "Fc1ccccc1C(=O)Nc2sc3c(c2C#N)CCCC3" +738 SMILES_CANONICAL CACTVS 3.341 "Fc1ccccc1C(=O)Nc2sc3CCCCc3c2C#N" +738 SMILES CACTVS 3.341 "Fc1ccccc1C(=O)Nc2sc3CCCCc3c2C#N" +738 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)C(=O)Nc2c(c3c(s2)CCCC3)C#N)F" +738 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)C(=O)Nc2c(c3c(s2)CCCC3)C#N)F" +738 InChI InChI 1.03 "InChI=1S/C16H13FN2OS/c17-13-7-3-1-6-11(13)15(20)19-16-12(9-18)10-5-2-4-8-14(10)21-16/h1,3,6-7H,2,4-5,8H2,(H,19,20)" +738 InChIKey InChI 1.03 YVYPYORTKAIUGJ-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -738 acedrg 243 "dictionary generator" -738 acedrg_database 11 "data source" -738 rdkit 2017.03.2 "Chemoinformatics tool" -738 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +738 acedrg 326 "dictionary generator" +738 acedrg_database 12 "data source" +738 rdkit 2023.03.3 "Chemoinformatics tool" +738 servalcat 0.4.120 'optimization tool' diff --git a/7/741.cif b/7/741.cif index d07636466..4b721a7c3 100644 --- a/7/741.cif +++ b/7/741.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,166 +7,240 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -741 741 4-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanyl-phenyl]amino]-7-[3-(2-hydroxyethyl-methyl-amino)propoxy]-6-methoxy-quinoline-3-carbonitrile NON-POLYMER 67 38 . -# +741 741 "4-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanyl-phenyl]amino]-7-[3-(2-hydroxyethyl-methyl-amino)propoxy]-6-methoxy-quinoline-3-carbonitrile" NON-POLYMER 67 38 . + data_comp_741 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -741 C1 C CR6 0 -40.425 112.166 104.009 -741 C2 C CR6 0 -40.761 113.475 104.500 -741 C3 C CR16 0 -40.219 114.585 103.912 -741 C4 C CR66 0 -39.321 114.470 102.827 -741 C5 C CR66 0 -38.982 113.175 102.340 -741 C6 C CR16 0 -39.557 112.032 102.962 -741 N7 N NRD6 0 -38.821 115.638 102.297 -741 C8 C CR16 0 -37.981 115.565 101.285 -741 C9 C CR6 0 -37.566 114.294 100.710 -741 C10 C CR6 0 -38.075 113.092 101.236 -741 O11 O O2 0 -41.036 111.147 104.690 -741 O12 O O2 0 -41.638 113.441 105.544 -741 C13 C CH2 0 -42.048 114.635 106.227 -741 C14 C CH2 0 -43.139 115.292 105.426 -741 C15 C CH2 0 -43.619 116.595 106.057 -741 C16 C CH3 0 -40.927 109.804 104.216 -741 N17 N NH1 0 -37.667 111.855 100.698 -741 C18 C CR6 0 -36.921 110.849 101.353 -741 C19 C CR16 0 -36.800 109.592 100.762 -741 C20 C CR16 0 -36.085 108.589 101.389 -741 C21 C CR6 0 -35.499 108.819 102.634 -741 C22 C CR6 0 -35.615 110.080 103.218 -741 C23 C CR16 0 -36.324 111.088 102.602 -741 CL24 CL CL 0 -34.889 110.427 104.756 -741 S25 S S2 0 -34.564 107.527 103.400 -741 C26 C CR5 0 -32.966 107.562 102.710 -741 N27 N NRD5 0 -32.654 107.198 101.478 -741 C28 C CR15 0 -31.309 107.417 101.351 -741 C29 C CR15 0 -30.802 107.929 102.493 -741 N30 N NT 0 -31.860 108.041 103.379 -741 C31 C CH3 0 -31.761 108.553 104.744 -741 C32 C CSP 0 -36.642 114.344 99.606 -741 N33 N NSP 0 -35.897 114.487 98.740 -741 N34 N NT 0 -44.633 117.296 105.256 -741 C35 C CH2 0 -44.612 118.766 105.379 -741 C36 C CH3 0 -45.983 116.760 105.511 -741 C37 C CH2 0 -45.336 119.483 104.262 -741 O38 O OH1 0 -46.674 119.777 104.626 -741 H3 H H 0 -40.441 115.437 104.226 -741 H6 H H 0 -39.337 111.175 102.646 -741 H8 H H 0 -37.640 116.362 100.922 -741 H13 H H 0 -41.292 115.246 106.340 -741 H13A H H 0 -42.386 114.404 107.116 -741 H14 H H 0 -43.895 114.672 105.350 -741 H14A H H 0 -42.815 115.477 104.520 -741 H15 H H 0 -42.840 117.177 106.185 -741 H15A H H 0 -43.986 116.396 106.944 -741 H16 H H 0 -39.999 109.522 104.253 -741 H16A H H 0 -41.246 109.756 103.300 -741 H16B H H 0 -41.465 109.221 104.776 -741 HN17 H H 0 -37.901 111.687 99.848 -741 H19 H H 0 -37.204 109.429 99.927 -741 H20 H H 0 -36.002 107.746 100.982 -741 H23 H H 0 -36.396 111.928 103.028 -741 H28 H H 0 -30.815 107.234 100.580 -741 H29 H H 0 -29.916 108.166 102.671 -741 H31 H H 0 -30.829 108.591 105.006 -741 H31A H H 0 -32.242 107.965 105.346 -741 H31B H H 0 -32.144 109.441 104.784 -741 H35 H H 0 -43.680 119.071 105.388 -741 H35A H H 0 -45.014 119.019 106.236 -741 H36 H H 0 -46.599 117.076 104.822 -741 H36A H H 0 -46.294 117.060 106.387 -741 H36B H H 0 -45.959 115.783 105.495 -741 H37 H H 0 -45.332 118.925 103.461 -741 H37A H H 0 -44.866 120.314 104.054 -741 HO38 H H 0 -47.113 119.972 103.929 +741 C1 C1 C CR6 0 -40.356 112.218 104.001 +741 C2 C2 C CR6 0 -40.830 113.512 104.379 +741 C3 C3 C CR16 0 -40.416 114.610 103.675 +741 C4 C4 C CR66 0 -39.475 114.493 102.627 +741 C5 C5 C CR66 0 -38.951 113.227 102.272 +741 C6 C6 C CR16 0 -39.440 112.094 102.985 +741 N7 N7 N N20 0 -39.121 115.679 102.022 +741 C8 C8 C CR16 0 -38.250 115.607 101.053 +741 C9 C9 C CR6 0 -37.651 114.390 100.589 +741 C10 C10 C CR6 0 -38.022 113.160 101.162 +741 O11 O11 O O 0 -40.887 111.230 104.792 +741 O12 O12 O O 0 -41.736 113.445 105.401 +741 C13 C13 C CH2 0 -42.159 114.604 106.162 +741 C14 C14 C CH2 0 -43.416 115.214 105.565 +741 C15 C15 C CH2 0 -43.797 116.540 106.217 +741 C16 C16 C CH3 0 -40.589 109.844 104.585 +741 N17 N17 N NH1 0 -37.400 112.001 100.778 +741 C18 C18 C CR6 0 -36.659 110.990 101.477 +741 C19 C19 C CR16 0 -36.220 109.859 100.790 +741 C20 C20 C CR16 0 -35.445 108.901 101.418 +741 C21 C21 C CR6 0 -35.111 109.028 102.781 +741 C22 C22 C CR6 0 -35.502 110.199 103.426 +741 C23 C23 C CR16 0 -36.244 111.170 102.799 +741 CL24 CL24 CL CL 0 -35.072 110.460 105.087 +741 S25 S25 S S2 0 -34.101 107.940 103.759 +741 C26 C26 C CR5 0 -32.883 107.136 102.784 +741 N27 N27 N N20 0 -32.699 107.235 101.485 +741 C28 C28 C CR15 0 -31.619 106.459 101.189 +741 C29 C29 C CR15 0 -31.127 105.908 102.317 +741 N30 N30 N NH0 0 -31.919 106.346 103.335 +741 C31 C31 C CH3 0 -31.761 105.999 104.749 +741 C32 C32 C CSP 0 -36.713 114.528 99.516 +741 N33 N33 N NSP 0 -35.964 114.638 98.660 +741 N34 N34 N N30 0 -44.991 117.225 105.589 +741 C35 C35 C CH2 0 -44.856 118.691 105.238 +741 C36 C36 C CH3 0 -46.273 116.924 106.298 +741 C37 C37 C CH2 0 -45.053 118.894 103.751 +741 O38 O38 O OH1 0 -46.425 119.074 103.443 +741 H3 H3 H H 0 -40.726 115.466 103.907 +741 H6 H6 H H 0 -39.125 111.232 102.752 +741 H8 H8 H H 0 -38.000 116.421 100.629 +741 H13 H13 H H 0 -41.439 115.275 106.186 +741 H13A H13A H H 0 -42.343 114.331 107.089 +741 H14 H14 H H 0 -44.160 114.582 105.667 +741 H14A H14A H H 0 -43.277 115.359 104.603 +741 H15 H15 H H 0 -43.012 117.128 106.154 +741 H15A H15A H H 0 -43.969 116.385 107.172 +741 H16 H16 H H 0 -40.848 109.586 103.685 +741 H16A H16A H H 0 -41.082 109.309 105.228 +741 H16B H16B H H 0 -39.637 109.694 104.704 +741 HN17 HN17 H H 0 -37.462 111.816 99.919 +741 H19 H19 H H 0 -36.466 109.738 99.888 +741 H20 H20 H H 0 -35.201 108.130 100.955 +741 H23 H23 H H 0 -36.511 111.922 103.282 +741 H28 H28 H H 0 -31.279 106.337 100.329 +741 H29 H29 H H 0 -30.383 105.331 102.393 +741 H31 H31 H H 0 -31.071 105.320 104.843 +741 H31A H31A H H 0 -32.600 105.651 105.093 +741 H31B H31B H H 0 -31.508 106.792 105.251 +741 H35 H35 H H 0 -43.970 119.037 105.478 +741 H35A H35A H H 0 -45.518 119.237 105.715 +741 H36 H36 H H 0 -47.021 117.319 105.812 +741 H36A H36A H H 0 -46.244 117.294 107.201 +741 H36B H36B H H 0 -46.402 115.957 106.349 +741 H37 H37 H H 0 -44.710 118.116 103.264 +741 H37A H37A H H 0 -44.548 119.681 103.459 +741 HO38 HO38 H H 0 -46.505 119.186 102.608 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +741 C1 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(OC){1|H<1>,2|C<3>} +741 C2 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|H<1>,1|N<2>} +741 C3 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]O)(H){1|O<2>,3|C<3>} +741 C4 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|N<3>,1|O<2>,2|C<3>,2|H<1>} +741 C5 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|C<2>,1|H<1>,1|O<2>,2|C<3>} +741 C6 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(H){1|N<2>,1|N<3>,1|O<2>,2|C<3>} +741 N7 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>} +741 C8 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(H){1|N<3>,2|C<3>} +741 C9 C[6a](C[6a]C[6a,6a]N)(C[6a]N[6a]H)(CN){2|C<3>} +741 C10 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(NC[6a]H){1|N<2>,2|C<3>,2|H<1>} +741 O11 O(C[6a]C[6a]2)(CH3) +741 O12 O(C[6a]C[6a]2)(CCHH) +741 C13 C(OC[6a])(CCHH)(H)2 +741 C14 C(CHHN)(CHHO)(H)2 +741 C15 C(CCHH)(NCC)(H)2 +741 C16 C(OC[6a])(H)3 +741 N17 N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(H) +741 C18 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|Cl<1>,1|C<3>,1|H<1>} +741 C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|S<2>} +741 C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|N<3>} +741 C21 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SC[5a]){1|C<3>,2|H<1>} +741 C22 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,1|H<1>,1|N<3>} +741 C23 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|S<2>} +741 CL24 Cl(C[6a]C[6a]2) +741 S25 S(C[5a]N[5a]2)(C[6a]C[6a]2) +741 C26 C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC[6a]){2|H<1>} +741 N27 N[5a](C[5a]C[5a]H)(C[5a]N[5a]S){1|C<4>,1|H<1>} +741 C28 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|S<2>} +741 C29 C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|S<2>} +741 N30 N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CH3){1|H<1>} +741 C31 C(N[5a]C[5a]2)(H)3 +741 C32 C(C[6a]C[6a]2)(N) +741 N33 N(CC[6a]) +741 N34 N(CCHH)2(CH3) +741 C35 C(CHHO)(NCC)(H)2 +741 C36 C(NCC)(H)3 +741 C37 C(CHHN)(OH)(H)2 +741 O38 O(CCHH)(H) +741 H3 H(C[6a]C[6a,6a]C[6a]) +741 H6 H(C[6a]C[6a,6a]C[6a]) +741 H8 H(C[6a]C[6a]N[6a]) +741 H13 H(CCHO) +741 H13A H(CCHO) +741 H14 H(CCCH) +741 H14A H(CCCH) +741 H15 H(CCHN) +741 H15A H(CCHN) +741 H16 H(CHHO) +741 H16A H(CHHO) +741 H16B H(CHHO) +741 HN17 H(NC[6a]2) +741 H19 H(C[6a]C[6a]2) +741 H20 H(C[6a]C[6a]2) +741 H23 H(C[6a]C[6a]2) +741 H28 H(C[5a]C[5a]N[5a]) +741 H29 H(C[5a]C[5a]N[5a]) +741 H31 H(CN[5a]HH) +741 H31A H(CN[5a]HH) +741 H31B H(CN[5a]HH) +741 H35 H(CCHN) +741 H35A H(CCHN) +741 H36 H(CHHN) +741 H36A H(CHHN) +741 H36B H(CHHN) +741 H37 H(CCHO) +741 H37A H(CCHO) +741 HO38 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -741 C1 C2 DOUBLE y 1.430 0.0100 1.430 0.0100 -741 C1 C6 SINGLE y 1.361 0.0100 1.361 0.0100 -741 C1 O11 SINGLE n 1.363 0.0100 1.363 0.0100 -741 C2 C3 SINGLE y 1.358 0.0100 1.358 0.0100 -741 C2 O12 SINGLE n 1.357 0.0100 1.357 0.0100 -741 C3 C4 DOUBLE y 1.411 0.0100 1.411 0.0100 -741 C4 C5 SINGLE y 1.421 0.0100 1.421 0.0100 -741 C4 N7 SINGLE y 1.370 0.0100 1.370 0.0100 -741 C5 C6 DOUBLE y 1.417 0.0111 1.417 0.0111 -741 C5 C10 SINGLE y 1.425 0.0132 1.425 0.0132 -741 N7 C8 DOUBLE y 1.311 0.0100 1.311 0.0100 -741 C8 C9 SINGLE y 1.447 0.0174 1.447 0.0174 -741 C9 C10 DOUBLE y 1.406 0.0100 1.406 0.0100 -741 C9 C32 SINGLE n 1.440 0.0102 1.440 0.0102 -741 C10 N17 SINGLE n 1.400 0.0200 1.400 0.0200 -741 O11 C16 SINGLE n 1.424 0.0117 1.424 0.0117 -741 O12 C13 SINGLE n 1.432 0.0101 1.432 0.0101 -741 C13 C14 SINGLE n 1.504 0.0100 1.504 0.0100 -741 C14 C15 SINGLE n 1.526 0.0100 1.526 0.0100 -741 C15 N34 SINGLE n 1.466 0.0100 1.466 0.0100 -741 N17 C18 SINGLE n 1.406 0.0136 1.406 0.0136 -741 C18 C19 DOUBLE y 1.389 0.0100 1.389 0.0100 -741 C18 C23 SINGLE y 1.397 0.0100 1.397 0.0100 -741 C19 C20 SINGLE y 1.380 0.0100 1.380 0.0100 -741 C20 C21 DOUBLE y 1.393 0.0100 1.393 0.0100 -741 C21 C22 SINGLE y 1.392 0.0107 1.392 0.0107 -741 C21 S25 SINGLE n 1.772 0.0127 1.772 0.0127 -741 C22 C23 DOUBLE y 1.376 0.0100 1.376 0.0100 -741 C22 CL24 SINGLE n 1.736 0.0100 1.736 0.0100 -741 S25 C26 SINGLE n 1.744 0.0119 1.744 0.0119 -741 C26 N27 DOUBLE y 1.321 0.0186 1.321 0.0186 -741 C26 N30 SINGLE y 1.389 0.0200 1.389 0.0200 -741 N27 C28 SINGLE y 1.366 0.0100 1.366 0.0100 -741 C28 C29 DOUBLE y 1.349 0.0100 1.349 0.0100 -741 C29 N30 SINGLE y 1.394 0.0182 1.394 0.0182 -741 N30 C31 SINGLE n 1.461 0.0100 1.461 0.0100 -741 C32 N33 TRIPLE n 1.149 0.0200 1.149 0.0200 -741 N34 C35 SINGLE n 1.471 0.0100 1.471 0.0100 -741 N34 C36 SINGLE n 1.467 0.0135 1.467 0.0135 -741 C35 C37 SINGLE n 1.509 0.0138 1.509 0.0138 -741 C37 O38 SINGLE n 1.417 0.0159 1.417 0.0159 -741 C3 H3 SINGLE n 1.082 0.0130 0.936 0.0100 -741 C6 H6 SINGLE n 1.082 0.0130 0.942 0.0140 -741 C8 H8 SINGLE n 1.082 0.0130 0.940 0.0102 -741 C13 H13 SINGLE n 1.089 0.0100 0.979 0.0131 -741 C13 H13A SINGLE n 1.089 0.0100 0.979 0.0131 -741 C14 H14 SINGLE n 1.089 0.0100 0.981 0.0122 -741 C14 H14A SINGLE n 1.089 0.0100 0.981 0.0122 -741 C15 H15 SINGLE n 1.089 0.0100 0.980 0.0143 -741 C15 H15A SINGLE n 1.089 0.0100 0.980 0.0143 -741 C16 H16 SINGLE n 1.089 0.0100 0.971 0.0157 -741 C16 H16A SINGLE n 1.089 0.0100 0.971 0.0157 -741 C16 H16B SINGLE n 1.089 0.0100 0.971 0.0157 -741 N17 HN17 SINGLE n 1.016 0.0100 0.897 0.0200 -741 C19 H19 SINGLE n 1.082 0.0130 0.942 0.0186 -741 C20 H20 SINGLE n 1.082 0.0130 0.940 0.0163 -741 C23 H23 SINGLE n 1.082 0.0130 0.946 0.0200 -741 C28 H28 SINGLE n 1.082 0.0130 0.934 0.0100 -741 C29 H29 SINGLE n 1.082 0.0130 0.934 0.0100 -741 C31 H31 SINGLE n 1.089 0.0100 0.969 0.0162 -741 C31 H31A SINGLE n 1.089 0.0100 0.969 0.0162 -741 C31 H31B SINGLE n 1.089 0.0100 0.969 0.0162 -741 C35 H35 SINGLE n 1.089 0.0100 0.980 0.0143 -741 C35 H35A SINGLE n 1.089 0.0100 0.980 0.0143 -741 C36 H36 SINGLE n 1.089 0.0100 0.977 0.0113 -741 C36 H36A SINGLE n 1.089 0.0100 0.977 0.0113 -741 C36 H36B SINGLE n 1.089 0.0100 0.977 0.0113 -741 C37 H37 SINGLE n 1.089 0.0100 0.977 0.0146 -741 C37 H37A SINGLE n 1.089 0.0100 0.977 0.0146 -741 O38 HO38 SINGLE n 0.970 0.0120 0.846 0.0200 +741 C1 C2 DOUBLE y 1.430 0.0100 1.430 0.0100 +741 C1 C6 SINGLE y 1.365 0.0100 1.365 0.0100 +741 C1 O11 SINGLE n 1.363 0.0100 1.363 0.0100 +741 C2 C3 SINGLE y 1.364 0.0100 1.364 0.0100 +741 C2 O12 SINGLE n 1.356 0.0100 1.356 0.0100 +741 C3 C4 DOUBLE y 1.415 0.0100 1.415 0.0100 +741 C4 C5 SINGLE y 1.410 0.0100 1.410 0.0100 +741 C4 N7 SINGLE y 1.379 0.0100 1.379 0.0100 +741 C5 C6 DOUBLE y 1.421 0.0100 1.421 0.0100 +741 C5 C10 SINGLE y 1.435 0.0100 1.435 0.0100 +741 N7 C8 DOUBLE y 1.311 0.0100 1.311 0.0100 +741 C8 C9 SINGLE y 1.453 0.0200 1.453 0.0200 +741 C9 C10 DOUBLE y 1.405 0.0100 1.405 0.0100 +741 C9 C32 SINGLE n 1.432 0.0100 1.432 0.0100 +741 C10 N17 SINGLE n 1.363 0.0100 1.363 0.0100 +741 O11 C16 SINGLE n 1.424 0.0142 1.424 0.0142 +741 O12 C13 SINGLE n 1.439 0.0123 1.439 0.0123 +741 C13 C14 SINGLE n 1.504 0.0189 1.504 0.0189 +741 C14 C15 SINGLE n 1.521 0.0100 1.521 0.0100 +741 C15 N34 SINGLE n 1.482 0.0161 1.482 0.0161 +741 N17 C18 SINGLE n 1.394 0.0200 1.394 0.0200 +741 C18 C19 DOUBLE y 1.390 0.0108 1.390 0.0108 +741 C18 C23 SINGLE y 1.395 0.0100 1.395 0.0100 +741 C19 C20 SINGLE y 1.382 0.0100 1.382 0.0100 +741 C20 C21 DOUBLE y 1.408 0.0144 1.408 0.0144 +741 C21 C22 SINGLE y 1.394 0.0100 1.394 0.0100 +741 C21 S25 SINGLE n 1.776 0.0100 1.776 0.0100 +741 C22 C23 DOUBLE y 1.375 0.0108 1.375 0.0108 +741 C22 CL24 SINGLE n 1.736 0.0100 1.736 0.0100 +741 S25 C26 SINGLE n 1.753 0.0100 1.753 0.0100 +741 C26 N27 DOUBLE y 1.315 0.0149 1.315 0.0149 +741 C26 N30 SINGLE y 1.362 0.0100 1.362 0.0100 +741 N27 C28 SINGLE y 1.361 0.0186 1.361 0.0186 +741 C28 C29 DOUBLE y 1.349 0.0100 1.349 0.0100 +741 C29 N30 SINGLE y 1.363 0.0100 1.363 0.0100 +741 N30 C31 SINGLE n 1.463 0.0129 1.463 0.0129 +741 C32 N33 TRIPLE n 1.143 0.0104 1.143 0.0104 +741 N34 C35 SINGLE n 1.482 0.0161 1.482 0.0161 +741 N34 C36 SINGLE n 1.470 0.0150 1.470 0.0150 +741 C35 C37 SINGLE n 1.508 0.0200 1.508 0.0200 +741 C37 O38 SINGLE n 1.418 0.0127 1.418 0.0127 +741 C3 H3 SINGLE n 1.085 0.0150 0.940 0.0120 +741 C6 H6 SINGLE n 1.085 0.0150 0.950 0.0115 +741 C8 H8 SINGLE n 1.085 0.0150 0.951 0.0130 +741 C13 H13 SINGLE n 1.092 0.0100 0.983 0.0200 +741 C13 H13A SINGLE n 1.092 0.0100 0.983 0.0200 +741 C14 H14 SINGLE n 1.092 0.0100 0.982 0.0161 +741 C14 H14A SINGLE n 1.092 0.0100 0.982 0.0161 +741 C15 H15 SINGLE n 1.092 0.0100 0.980 0.0176 +741 C15 H15A SINGLE n 1.092 0.0100 0.980 0.0176 +741 C16 H16 SINGLE n 1.092 0.0100 0.971 0.0159 +741 C16 H16A SINGLE n 1.092 0.0100 0.971 0.0159 +741 C16 H16B SINGLE n 1.092 0.0100 0.971 0.0159 +741 N17 HN17 SINGLE n 1.013 0.0120 0.879 0.0194 +741 C19 H19 SINGLE n 1.085 0.0150 0.942 0.0189 +741 C20 H20 SINGLE n 1.085 0.0150 0.933 0.0100 +741 C23 H23 SINGLE n 1.085 0.0150 0.933 0.0100 +741 C28 H28 SINGLE n 1.085 0.0150 0.933 0.0100 +741 C29 H29 SINGLE n 1.085 0.0150 0.944 0.0160 +741 C31 H31 SINGLE n 1.092 0.0100 0.972 0.0165 +741 C31 H31A SINGLE n 1.092 0.0100 0.972 0.0165 +741 C31 H31B SINGLE n 1.092 0.0100 0.972 0.0165 +741 C35 H35 SINGLE n 1.092 0.0100 0.980 0.0176 +741 C35 H35A SINGLE n 1.092 0.0100 0.980 0.0176 +741 C36 H36 SINGLE n 1.092 0.0100 0.974 0.0200 +741 C36 H36A SINGLE n 1.092 0.0100 0.974 0.0200 +741 C36 H36B SINGLE n 1.092 0.0100 0.974 0.0200 +741 C37 H37 SINGLE n 1.092 0.0100 0.980 0.0132 +741 C37 H37A SINGLE n 1.092 0.0100 0.980 0.0132 +741 O38 HO38 SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -175,124 +248,125 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -741 C2 C1 C6 120.045 1.50 -741 C2 C1 O11 114.415 1.50 -741 C6 C1 O11 125.540 1.50 -741 C1 C2 C3 120.146 1.50 -741 C1 C2 O12 114.062 1.50 -741 C3 C2 O12 125.793 1.50 -741 C2 C3 C4 120.444 1.50 -741 C2 C3 H3 119.851 1.50 -741 C4 C3 H3 119.705 1.50 -741 C3 C4 C5 119.510 1.50 -741 C3 C4 N7 117.430 1.50 -741 C5 C4 N7 123.060 1.50 -741 C4 C5 C6 119.449 1.50 -741 C4 C5 C10 118.453 1.50 -741 C6 C5 C10 122.098 1.55 -741 C1 C6 C5 120.406 1.50 -741 C1 C6 H6 119.808 1.50 -741 C5 C6 H6 119.785 1.50 -741 C4 N7 C8 116.914 1.50 -741 N7 C8 C9 121.832 1.50 -741 N7 C8 H8 118.988 1.50 -741 C9 C8 H8 119.180 1.50 -741 C8 C9 C10 120.674 1.50 -741 C8 C9 C32 117.151 3.00 -741 C10 C9 C32 122.176 2.35 -741 C5 C10 C9 119.067 1.50 -741 C5 C10 N17 121.341 1.50 -741 C9 C10 N17 119.591 2.76 -741 C1 O11 C16 117.238 1.50 -741 C2 O12 C13 117.543 1.50 -741 O12 C13 C14 108.230 2.17 -741 O12 C13 H13 109.943 1.50 -741 O12 C13 H13A 109.943 1.50 -741 C14 C13 H13 110.092 1.50 -741 C14 C13 H13A 110.092 1.50 -741 H13 C13 H13A 108.474 1.50 -741 C13 C14 C15 112.303 1.50 -741 C13 C14 H14 109.121 1.50 -741 C13 C14 H14A 109.121 1.50 -741 C15 C14 H14 109.207 1.50 -741 C15 C14 H14A 109.207 1.50 -741 H14 C14 H14A 107.717 1.50 -741 C14 C15 N34 113.952 1.84 -741 C14 C15 H15 108.639 1.50 -741 C14 C15 H15A 108.639 1.50 -741 N34 C15 H15 109.022 1.50 -741 N34 C15 H15A 109.022 1.50 -741 H15 C15 H15A 107.673 1.50 -741 O11 C16 H16 109.428 1.50 -741 O11 C16 H16A 109.428 1.50 -741 O11 C16 H16B 109.428 1.50 -741 H16 C16 H16A 109.509 1.50 -741 H16 C16 H16B 109.509 1.50 -741 H16A C16 H16B 109.509 1.50 -741 C10 N17 C18 126.124 3.00 -741 C10 N17 HN17 117.467 1.97 -741 C18 N17 HN17 116.408 2.39 -741 N17 C18 C19 120.555 3.00 -741 N17 C18 C23 120.229 2.70 -741 C19 C18 C23 119.216 1.50 -741 C18 C19 C20 120.204 1.50 -741 C18 C19 H19 119.732 1.50 -741 C20 C19 H19 120.064 1.50 -741 C19 C20 C21 120.316 1.50 -741 C19 C20 H20 119.940 1.50 -741 C21 C20 H20 119.753 1.50 -741 C20 C21 C22 119.763 1.50 -741 C20 C21 S25 120.118 2.83 -741 C22 C21 S25 120.118 2.83 -741 C21 C22 C23 121.574 1.50 -741 C21 C22 CL24 120.522 1.50 -741 C23 C22 CL24 117.903 1.50 -741 C18 C23 C22 118.918 1.50 -741 C18 C23 H23 121.164 1.50 -741 C22 C23 H23 119.917 1.50 -741 C21 S25 C26 120.000 3.00 -741 S25 C26 N27 125.452 3.00 -741 S25 C26 N30 122.586 1.50 -741 N27 C26 N30 111.962 1.94 -741 C26 N27 C28 105.549 1.50 -741 N27 C28 C29 110.310 1.50 -741 N27 C28 H28 124.542 1.50 -741 C29 C28 H28 125.149 1.50 -741 C28 C29 N30 107.684 2.05 -741 C28 C29 H29 127.240 1.85 -741 N30 C29 H29 125.075 1.80 -741 C26 N30 C29 108.641 1.96 -741 C26 N30 C31 124.795 3.00 -741 C29 N30 C31 123.481 2.04 -741 N30 C31 H31 109.303 1.50 -741 N30 C31 H31A 109.303 1.50 -741 N30 C31 H31B 109.303 1.50 -741 H31 C31 H31A 109.448 1.52 -741 H31 C31 H31B 109.448 1.52 -741 H31A C31 H31B 109.448 1.52 -741 C9 C32 N33 177.968 1.50 -741 C15 N34 C35 112.216 2.51 -741 C15 N34 C36 111.105 1.50 -741 C35 N34 C36 110.514 1.54 -741 N34 C35 C37 112.810 2.41 -741 N34 C35 H35 108.716 1.50 -741 N34 C35 H35A 108.716 1.50 -741 C37 C35 H35 109.060 1.50 -741 C37 C35 H35A 109.060 1.50 -741 H35 C35 H35A 107.851 1.50 -741 N34 C36 H36 109.480 1.50 -741 N34 C36 H36A 109.480 1.50 -741 N34 C36 H36B 109.480 1.50 -741 H36 C36 H36A 109.408 1.50 -741 H36 C36 H36B 109.408 1.50 -741 H36A C36 H36B 109.408 1.50 -741 C35 C37 O38 111.016 1.85 -741 C35 C37 H37 109.434 1.50 -741 C35 C37 H37A 109.434 1.50 -741 O38 C37 H37 109.500 1.50 -741 O38 C37 H37A 109.500 1.50 -741 H37 C37 H37A 108.121 1.50 -741 C37 O38 HO38 109.054 3.00 +741 C2 C1 C6 120.127 1.50 +741 C2 C1 O11 114.410 1.50 +741 C6 C1 O11 125.463 1.50 +741 C1 C2 C3 120.133 1.50 +741 C1 C2 O12 114.193 1.50 +741 C3 C2 O12 125.675 1.50 +741 C2 C3 C4 120.379 1.50 +741 C2 C3 H3 120.062 1.50 +741 C4 C3 H3 119.558 1.50 +741 C3 C4 C5 119.740 1.50 +741 C3 C4 N7 116.851 1.50 +741 C5 C4 N7 123.409 1.50 +741 C4 C5 C6 118.870 1.50 +741 C4 C5 C10 118.053 1.50 +741 C6 C5 C10 123.077 2.12 +741 C1 C6 C5 120.751 1.50 +741 C1 C6 H6 119.407 1.50 +741 C5 C6 H6 119.842 1.50 +741 C4 N7 C8 117.191 1.50 +741 N7 C8 C9 125.386 1.50 +741 N7 C8 H8 116.862 1.50 +741 C9 C8 H8 117.752 1.50 +741 C8 C9 C10 119.619 1.50 +741 C8 C9 C32 116.091 1.50 +741 C10 C9 C32 124.290 1.50 +741 C5 C10 C9 116.343 1.50 +741 C5 C10 N17 119.229 1.50 +741 C9 C10 N17 124.428 1.50 +741 C1 O11 C16 117.034 1.50 +741 C2 O12 C13 117.422 1.50 +741 O12 C13 C14 109.837 3.00 +741 O12 C13 H13 109.949 1.50 +741 O12 C13 H13A 109.949 1.50 +741 C14 C13 H13 109.891 1.50 +741 C14 C13 H13A 109.891 1.50 +741 H13 C13 H13A 108.429 1.50 +741 C13 C14 C15 111.378 1.50 +741 C13 C14 H14 109.167 1.50 +741 C13 C14 H14A 109.167 1.50 +741 C15 C14 H14 109.129 2.16 +741 C15 C14 H14A 109.129 2.16 +741 H14 C14 H14A 107.742 1.50 +741 C14 C15 N34 113.942 3.00 +741 C14 C15 H15 108.219 3.00 +741 C14 C15 H15A 108.219 3.00 +741 N34 C15 H15 108.850 1.50 +741 N34 C15 H15A 108.850 1.50 +741 H15 C15 H15A 107.637 1.50 +741 O11 C16 H16 109.437 1.50 +741 O11 C16 H16A 109.437 1.50 +741 O11 C16 H16B 109.437 1.50 +741 H16 C16 H16A 109.501 1.55 +741 H16 C16 H16B 109.501 1.55 +741 H16A C16 H16B 109.501 1.55 +741 C10 N17 C18 125.756 3.00 +741 C10 N17 HN17 117.219 1.50 +741 C18 N17 HN17 117.025 3.00 +741 N17 C18 C19 120.006 2.62 +741 N17 C18 C23 120.186 3.00 +741 C19 C18 C23 119.808 1.50 +741 C18 C19 C20 120.646 1.50 +741 C18 C19 H19 119.536 1.50 +741 C20 C19 H19 119.818 1.50 +741 C19 C20 C21 120.709 1.50 +741 C19 C20 H20 119.793 1.50 +741 C21 C20 H20 119.497 1.50 +741 C20 C21 C22 117.658 1.50 +741 C20 C21 S25 121.335 3.00 +741 C22 C21 S25 121.007 3.00 +741 C21 C22 C23 121.837 1.50 +741 C21 C22 CL24 120.242 1.50 +741 C23 C22 CL24 117.921 1.50 +741 C18 C23 C22 119.342 1.50 +741 C18 C23 H23 120.831 1.50 +741 C22 C23 H23 119.827 1.50 +741 C21 S25 C26 101.330 3.00 +741 S25 C26 N27 126.452 1.50 +741 S25 C26 N30 123.229 3.00 +741 N27 C26 N30 110.319 2.97 +741 C26 N27 C28 106.095 1.50 +741 N27 C28 C29 109.704 2.70 +741 N27 C28 H28 124.380 3.00 +741 C29 C28 H28 125.915 2.93 +741 C28 C29 N30 106.472 1.50 +741 C28 C29 H29 127.064 3.00 +741 N30 C29 H29 126.464 1.50 +741 C26 N30 C29 107.410 1.50 +741 C26 N30 C31 127.129 1.50 +741 C29 N30 C31 125.461 1.50 +741 N30 C31 H31 109.475 1.50 +741 N30 C31 H31A 109.475 1.50 +741 N30 C31 H31B 109.475 1.50 +741 H31 C31 H31A 109.457 2.81 +741 H31 C31 H31B 109.457 2.81 +741 H31A C31 H31B 109.457 2.81 +741 C9 C32 N33 180.000 3.00 +741 C15 N34 C35 112.624 3.00 +741 C15 N34 C36 110.769 1.95 +741 C35 N34 C36 111.218 1.50 +741 N34 C35 C37 111.216 3.00 +741 N34 C35 H35 109.713 3.00 +741 N34 C35 H35A 109.713 3.00 +741 C37 C35 H35 108.955 1.50 +741 C37 C35 H35A 108.955 1.50 +741 H35 C35 H35A 107.982 1.50 +741 N34 C36 H36 109.484 1.50 +741 N34 C36 H36A 109.484 1.50 +741 N34 C36 H36B 109.484 1.50 +741 H36 C36 H36A 109.430 1.62 +741 H36 C36 H36B 109.430 1.62 +741 H36A C36 H36B 109.430 1.62 +741 C35 C37 O38 110.758 3.00 +741 C35 C37 H37 109.482 1.50 +741 C35 C37 H37A 109.482 1.50 +741 O38 C37 H37 109.382 1.50 +741 O38 C37 H37A 109.382 1.50 +741 H37 C37 H37A 108.068 1.50 +741 C37 O38 HO38 108.837 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -303,45 +377,45 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -741 const_42 O11 C1 C2 O12 0.000 10.0 2 -741 sp2_sp2_1 C2 C1 O11 C16 180.000 5.0 2 -741 const_69 O11 C1 C6 C5 180.000 10.0 2 -741 sp3_sp3_2 H16 C16 O11 C1 -60.000 10.0 3 -741 sp3_sp3_5 C14 C13 O12 C2 180.000 10.0 3 -741 sp3_sp3_8 O12 C13 C14 C15 180.000 10.0 3 -741 sp3_sp3_17 C13 C14 C15 N34 180.000 10.0 3 -741 sp3_sp3_26 C14 C15 N34 C35 180.000 10.0 3 -741 sp2_sp2_9 C19 C18 N17 C10 180.000 5.0 2 -741 const_21 N17 C18 C19 C20 180.000 10.0 2 -741 const_75 N17 C18 C23 C22 180.000 10.0 2 -741 const_23 C18 C19 C20 C21 0.000 10.0 2 -741 const_28 C19 C20 C21 S25 180.000 10.0 2 -741 sp2_sp2_3 C1 C2 O12 C13 180.000 5.0 2 -741 const_45 O12 C2 C3 C4 180.000 10.0 2 -741 const_34 S25 C21 C22 CL24 0.000 10.0 2 -741 sp2_sp2_13 C20 C21 S25 C26 180.000 5.0 2 -741 const_37 CL24 C22 C23 C18 180.000 10.0 2 -741 sp2_sp2_15 N27 C26 S25 C21 180.000 5.0 2 -741 const_56 S25 C26 N27 C28 180.000 10.0 2 -741 const_80 S25 C26 N30 C31 0.000 10.0 2 -741 const_57 C29 C28 N27 C26 0.000 10.0 2 -741 const_59 N27 C28 C29 N30 0.000 10.0 2 -741 const_64 C28 C29 N30 C31 180.000 10.0 2 -741 sp2_sp3_1 C26 N30 C31 H31 150.000 10.0 6 -741 const_47 C2 C3 C4 C5 0.000 10.0 2 -741 sp3_sp3_32 C37 C35 N34 C15 180.000 10.0 3 -741 sp3_sp3_38 H36 C36 N34 C15 180.000 10.0 3 -741 sp3_sp3_44 N34 C35 C37 O38 180.000 10.0 3 -741 sp3_sp3_53 C35 C37 O38 HO38 180.000 10.0 3 -741 const_sp2_sp2_1 C3 C4 C5 C6 0.000 5.0 2 -741 const_72 C3 C4 N7 C8 180.000 10.0 2 -741 const_51 C4 C5 C6 C1 0.000 10.0 2 -741 const_sp2_sp2_7 N17 C10 C5 C4 180.000 5.0 2 -741 const_17 C9 C8 N7 C4 0.000 10.0 2 -741 const_14 N7 C8 C9 C32 180.000 10.0 2 -741 other_tor_1 N33 C32 C9 C8 90.000 10.0 1 -741 const_12 N17 C10 C9 C32 0.000 10.0 2 -741 sp2_sp2_5 C5 C10 N17 C18 180.000 5.0 2 +741 const_0 O11 C1 C2 O12 0.000 0.0 1 +741 sp2_sp2_1 C2 C1 O11 C16 180.000 5.0 2 +741 const_1 O11 C1 C6 C5 180.000 0.0 1 +741 sp2_sp3_1 H16 C16 O11 C1 -60.000 20.0 3 +741 sp2_sp3_2 C14 C13 O12 C2 180.000 20.0 3 +741 sp3_sp3_1 O12 C13 C14 C15 180.000 10.0 3 +741 sp3_sp3_2 C13 C14 C15 N34 180.000 10.0 3 +741 sp3_sp3_3 C14 C15 N34 C35 180.000 10.0 3 +741 sp2_sp2_2 C19 C18 N17 C10 180.000 5.0 2 +741 const_2 N17 C18 C19 C20 180.000 0.0 1 +741 const_3 N17 C18 C23 C22 180.000 0.0 1 +741 const_4 C18 C19 C20 C21 0.000 0.0 1 +741 const_5 C19 C20 C21 S25 180.000 0.0 1 +741 sp2_sp2_3 C1 C2 O12 C13 180.000 5.0 2 +741 const_6 O12 C2 C3 C4 180.000 0.0 1 +741 const_7 S25 C21 C22 CL24 0.000 0.0 1 +741 sp2_sp2_4 C20 C21 S25 C26 180.000 5.0 2 +741 const_8 CL24 C22 C23 C18 180.000 0.0 1 +741 sp2_sp2_5 N27 C26 S25 C21 180.000 5.0 2 +741 const_9 S25 C26 N27 C28 180.000 0.0 1 +741 const_10 S25 C26 N30 C31 0.000 0.0 1 +741 const_11 C29 C28 N27 C26 0.000 0.0 1 +741 const_12 N27 C28 C29 N30 0.000 0.0 1 +741 const_13 C28 C29 N30 C31 180.000 0.0 1 +741 sp2_sp3_3 C26 N30 C31 H31 150.000 20.0 6 +741 const_14 C2 C3 C4 C5 0.000 0.0 1 +741 sp3_sp3_4 C37 C35 N34 C15 -60.000 10.0 3 +741 sp3_sp3_5 H36 C36 N34 C15 180.000 10.0 3 +741 sp3_sp3_6 N34 C35 C37 O38 180.000 10.0 3 +741 sp3_sp3_7 C35 C37 O38 HO38 180.000 10.0 3 +741 const_15 C3 C4 C5 C6 0.000 0.0 1 +741 const_16 C3 C4 N7 C8 180.000 0.0 1 +741 const_17 C4 C5 C6 C1 0.000 0.0 1 +741 const_18 N17 C10 C5 C4 180.000 0.0 1 +741 const_19 C9 C8 N7 C4 0.000 0.0 1 +741 const_20 N7 C8 C9 C32 180.000 0.0 1 +741 const_21 N17 C10 C9 C32 0.000 0.0 1 +741 sp2_sp2_6 C5 C10 N17 C18 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -350,73 +424,111 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -741 chir_1 N34 C35 C15 C36 negative +741 chir_1 N34 C35 C15 C36 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -741 plan-1 C1 0.020 -741 plan-1 C10 0.020 -741 plan-1 C2 0.020 -741 plan-1 C3 0.020 -741 plan-1 C32 0.020 -741 plan-1 C4 0.020 -741 plan-1 C5 0.020 -741 plan-1 C6 0.020 -741 plan-1 C8 0.020 -741 plan-1 C9 0.020 -741 plan-1 H3 0.020 -741 plan-1 H6 0.020 -741 plan-1 H8 0.020 -741 plan-1 N17 0.020 -741 plan-1 N7 0.020 -741 plan-1 O11 0.020 -741 plan-1 O12 0.020 -741 plan-2 C18 0.020 -741 plan-2 C19 0.020 -741 plan-2 C20 0.020 -741 plan-2 C21 0.020 -741 plan-2 C22 0.020 -741 plan-2 C23 0.020 -741 plan-2 CL24 0.020 -741 plan-2 H19 0.020 -741 plan-2 H20 0.020 -741 plan-2 H23 0.020 -741 plan-2 N17 0.020 -741 plan-2 S25 0.020 -741 plan-3 C26 0.020 -741 plan-3 C28 0.020 -741 plan-3 C29 0.020 -741 plan-3 C31 0.020 -741 plan-3 H28 0.020 -741 plan-3 H29 0.020 -741 plan-3 N27 0.020 -741 plan-3 N30 0.020 -741 plan-3 S25 0.020 -741 plan-4 C10 0.020 -741 plan-4 C18 0.020 -741 plan-4 HN17 0.020 -741 plan-4 N17 0.020 +741 plan-1 C1 0.020 +741 plan-1 C10 0.020 +741 plan-1 C2 0.020 +741 plan-1 C3 0.020 +741 plan-1 C4 0.020 +741 plan-1 C5 0.020 +741 plan-1 C6 0.020 +741 plan-1 H3 0.020 +741 plan-1 H6 0.020 +741 plan-1 N7 0.020 +741 plan-1 O11 0.020 +741 plan-1 O12 0.020 +741 plan-2 C18 0.020 +741 plan-2 C19 0.020 +741 plan-2 C20 0.020 +741 plan-2 C21 0.020 +741 plan-2 C22 0.020 +741 plan-2 C23 0.020 +741 plan-2 CL24 0.020 +741 plan-2 H19 0.020 +741 plan-2 H20 0.020 +741 plan-2 H23 0.020 +741 plan-2 N17 0.020 +741 plan-2 S25 0.020 +741 plan-3 C26 0.020 +741 plan-3 C28 0.020 +741 plan-3 C29 0.020 +741 plan-3 C31 0.020 +741 plan-3 H28 0.020 +741 plan-3 H29 0.020 +741 plan-3 N27 0.020 +741 plan-3 N30 0.020 +741 plan-3 S25 0.020 +741 plan-4 C10 0.020 +741 plan-4 C3 0.020 +741 plan-4 C32 0.020 +741 plan-4 C4 0.020 +741 plan-4 C5 0.020 +741 plan-4 C6 0.020 +741 plan-4 C8 0.020 +741 plan-4 C9 0.020 +741 plan-4 H8 0.020 +741 plan-4 N17 0.020 +741 plan-4 N7 0.020 +741 plan-5 C10 0.020 +741 plan-5 C18 0.020 +741 plan-5 HN17 0.020 +741 plan-5 N17 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +741 ring-1 C1 YES +741 ring-1 C2 YES +741 ring-1 C3 YES +741 ring-1 C4 YES +741 ring-1 C5 YES +741 ring-1 C6 YES +741 ring-2 C18 YES +741 ring-2 C19 YES +741 ring-2 C20 YES +741 ring-2 C21 YES +741 ring-2 C22 YES +741 ring-2 C23 YES +741 ring-3 C26 YES +741 ring-3 N27 YES +741 ring-3 C28 YES +741 ring-3 C29 YES +741 ring-3 N30 YES +741 ring-4 C4 YES +741 ring-4 C5 YES +741 ring-4 N7 YES +741 ring-4 C8 YES +741 ring-4 C9 YES +741 ring-4 C10 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -741 SMILES ACDLabs 10.04 N#Cc2cnc1c(cc(OC)c(OCCCN(CCO)C)c1)c2Nc4cc(Cl)c(Sc3nccn3C)cc4 -741 SMILES_CANONICAL CACTVS 3.341 COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(cnc2cc1OCCCN(C)CCO)C#N -741 SMILES CACTVS 3.341 COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(cnc2cc1OCCCN(C)CCO)C#N -741 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1ccnc1Sc2ccc(cc2Cl)Nc3c4cc(c(cc4ncc3C#N)OCCC[N@@](C)CCO)OC -741 SMILES "OpenEye OEToolkits" 1.5.0 Cn1ccnc1Sc2ccc(cc2Cl)Nc3c4cc(c(cc4ncc3C#N)OCCCN(C)CCO)OC -741 InChI InChI 1.03 InChI=1S/C27H29ClN6O3S/c1-33(10-11-35)8-4-12-37-24-15-22-20(14-23(24)36-3)26(18(16-29)17-31-22)32-19-5-6-25(21(28)13-19)38-27-30-7-9-34(27)2/h5-7,9,13-15,17,35H,4,8,10-12H2,1-3H3,(H,31,32) -741 InChIKey InChI 1.03 QEMHSTOIAUCOQF-UHFFFAOYSA-N +741 SMILES ACDLabs 10.04 "N#Cc2cnc1c(cc(OC)c(OCCCN(CCO)C)c1)c2Nc4cc(Cl)c(Sc3nccn3C)cc4" +741 SMILES_CANONICAL CACTVS 3.341 "COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(cnc2cc1OCCCN(C)CCO)C#N" +741 SMILES CACTVS 3.341 "COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(cnc2cc1OCCCN(C)CCO)C#N" +741 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cn1ccnc1Sc2ccc(cc2Cl)Nc3c4cc(c(cc4ncc3C#N)OCCC[N@@](C)CCO)OC" +741 SMILES "OpenEye OEToolkits" 1.5.0 "Cn1ccnc1Sc2ccc(cc2Cl)Nc3c4cc(c(cc4ncc3C#N)OCCCN(C)CCO)OC" +741 InChI InChI 1.03 "InChI=1S/C27H29ClN6O3S/c1-33(10-11-35)8-4-12-37-24-15-22-20(14-23(24)36-3)26(18(16-29)17-31-22)32-19-5-6-25(21(28)13-19)38-27-30-7-9-34(27)2/h5-7,9,13-15,17,35H,4,8,10-12H2,1-3H3,(H,31,32)" +741 InChIKey InChI 1.03 QEMHSTOIAUCOQF-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -741 acedrg 243 "dictionary generator" -741 acedrg_database 11 "data source" -741 rdkit 2017.03.2 "Chemoinformatics tool" -741 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +741 acedrg 326 "dictionary generator" +741 acedrg_database 12 "data source" +741 rdkit 2023.03.3 "Chemoinformatics tool" +741 servalcat 0.4.120 'optimization tool' diff --git a/7/743.cif b/7/743.cif index 724b466ce..0ec657350 100644 --- a/7/743.cif +++ b/7/743.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,149 +7,215 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -743 743 "(1R,5R)-5-{(1Z)-N-[(4'-fluorobiphenyl-4-yl)methoxy]butanimidoyl}-2,2-dimethyl-4,6-dioxocyclohexanecarbonitrile" NON-POLYMER 59 32 . -# +743 743 "(1R,5R)-5-{(1Z)-N-[(4'-fluorobiphenyl-4-yl)methoxy]butanimidoyl}-2,2-dimethyl-4,6-dioxocyclohexanecarbonitrile" NON-POLYMER 59 32 . + data_comp_743 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -743 C1 C CR6 0 50.950 7.865 43.672 -743 F1 F F 0 50.155 6.863 44.136 -743 C2 C CR16 0 51.299 8.876 44.529 -743 C3 C CR16 0 52.110 9.897 44.049 -743 C4 C CR6 0 52.560 9.908 42.725 -743 C5 C CR16 0 52.178 8.848 41.898 -743 C6 C CR16 0 51.367 7.821 42.366 -743 C7 C CR6 0 53.436 11.002 42.228 -743 C8 C CR16 0 53.143 12.340 42.489 -743 C9 C CR16 0 53.970 13.359 42.036 -743 C10 C CR6 0 55.103 13.073 41.293 -743 C11 C CR16 0 55.418 11.748 41.049 -743 C12 C CR16 0 54.595 10.726 41.501 -743 C13 C CH2 0 56.011 14.167 40.839 -743 O14 O O2 0 57.046 14.206 41.836 -743 N15 N N 0 57.845 15.368 41.670 -743 C16 C C 0 58.616 15.597 42.672 -743 C17 C CH1 0 58.621 14.851 44.037 -743 C18 C CR6 0 57.261 14.991 44.754 -743 O18 O O 0 56.458 15.845 44.435 -743 C19 C CH1 0 56.987 14.023 45.898 -743 C20 C CT 0 57.383 12.551 45.578 -743 C21 C CH2 0 58.826 12.483 45.053 -743 C22 C CR6 0 59.067 13.383 43.874 -743 O22 O O 0 59.593 12.978 42.867 -743 C23 C CSP 0 55.572 14.121 46.314 -743 N23 N NSP 0 54.463 14.231 46.592 -743 C24 C CH3 0 57.288 11.722 46.867 -743 C25 C CH3 0 56.420 11.966 44.531 -743 C26 C CH2 0 59.608 16.721 42.496 -743 C27 C CH2 0 60.785 16.287 41.614 -743 C28 C CH3 0 61.818 17.382 41.449 -743 H2 H H 0 50.996 8.879 45.420 -743 H3 H H 0 52.358 10.598 44.627 -743 H5 H H 0 52.472 8.832 41.003 -743 H6 H H 0 51.110 7.114 41.802 -743 H8 H H 0 52.368 12.558 42.981 -743 H9 H H 0 53.749 14.256 42.223 -743 H11 H H 0 56.194 11.536 40.557 -743 H12 H H 0 54.821 9.830 41.311 -743 H13 H H 0 55.535 15.022 40.800 -743 H13A H H 0 56.390 13.963 39.960 -743 H17 H H 0 59.289 15.293 44.599 -743 H19 H H 0 57.537 14.313 46.668 -743 H21 H H 0 59.033 11.549 44.795 -743 H21A H H 0 59.444 12.738 45.784 -743 H24 H H 0 57.693 12.210 47.601 -743 H24A H H 0 57.758 10.881 46.745 -743 H24B H H 0 56.358 11.539 47.078 -743 H25 H H 0 56.223 12.632 43.859 -743 H25A H H 0 55.592 11.689 44.956 -743 H25B H H 0 56.830 11.196 44.105 -743 H26 H H 0 59.947 17.009 43.368 -743 H26A H H 0 59.161 17.487 42.079 -743 H27 H H 0 60.447 16.030 40.731 -743 H27A H H 0 61.213 15.501 42.014 -743 H28 H H 0 62.503 17.092 40.821 -743 H28A H H 0 62.230 17.575 42.309 -743 H28B H H 0 61.389 18.186 41.109 +743 C1 C1 C CR6 0 7.517 -3.445 -3.011 +743 F1 F1 F F 0 8.384 -4.327 -3.580 +743 C2 C2 C CR16 0 7.503 -2.157 -3.459 +743 C3 C3 C CR16 0 6.614 -1.266 -2.881 +743 C4 C4 C CR6 0 5.753 -1.637 -1.837 +743 C5 C5 C CR16 0 5.813 -2.982 -1.442 +743 C6 C6 C CR16 0 6.695 -3.883 -2.014 +743 C7 C7 C CR6 0 4.777 -0.664 -1.218 +743 C8 C8 C CR16 0 4.132 -0.927 0.002 +743 C9 C9 C CR16 0 3.229 -0.040 0.563 +743 C10 C10 C CR6 0 2.905 1.147 -0.070 +743 C11 C11 C CR16 0 3.504 1.418 -1.287 +743 C12 C12 C CR16 0 4.411 0.537 -1.851 +743 C13 C13 C CH2 0 1.906 2.091 0.537 +743 O14 O14 O O 0 0.614 1.492 0.338 +743 N15 N15 N N20 0 -0.377 2.284 0.968 +743 C16 C16 C C 0 -1.570 1.808 0.897 +743 C17 C17 C CH1 0 -1.954 0.470 0.207 +743 C18 C18 C CR6 0 -2.025 -0.685 1.222 +743 O18 O18 O O 0 -1.045 -1.070 1.823 +743 C19 C19 C CH1 0 -3.390 -1.352 1.466 +743 C20 C20 C CT 0 -4.316 -1.484 0.216 +743 C21 C21 C CH2 0 -4.409 -0.125 -0.529 +743 C22 C22 C CR6 0 -3.088 0.552 -0.808 +743 O22 O22 O O 0 -2.989 1.159 -1.876 +743 C23 C23 C CSP 0 -3.943 -0.616 2.617 +743 N23 N23 N NSP 0 -4.371 -0.046 3.505 +743 C24 C24 C CH3 0 -5.732 -1.930 0.645 +743 C25 C25 C CH3 0 -3.747 -2.571 -0.727 +743 C26 C26 C CH2 0 -2.658 2.625 1.581 +743 C27 C27 C CH2 0 -3.181 3.833 0.811 +743 C28 C28 C CH3 0 -4.178 4.694 1.571 +743 H2 H2 H H 0 8.082 -1.881 -4.148 +743 H3 H3 H H 0 6.618 -0.377 -3.186 +743 H5 H5 H H 0 5.249 -3.292 -0.757 +743 H6 H6 H H 0 6.724 -4.779 -1.725 +743 H8 H8 H H 0 4.334 -1.714 0.478 +743 H9 H9 H H 0 2.829 -0.248 1.392 +743 H11 H11 H H 0 3.293 2.219 -1.741 +743 H12 H12 H H 0 4.796 0.766 -2.679 +743 H13 H13 H H 0 1.945 2.968 0.094 +743 H13A H13A H H 0 2.085 2.204 1.497 +743 H17 H17 H H 0 -1.228 0.159 -0.383 +743 H19 H19 H H 0 -3.231 -2.256 1.821 +743 H21 H21 H H 0 -4.960 0.495 0.010 +743 H21A H21A H H 0 -4.880 -0.262 -1.389 +743 H24 H24 H H 0 -6.279 -2.100 -0.143 +743 H24A H24A H H 0 -6.160 -1.232 1.172 +743 H24B H24B H H 0 -5.680 -2.745 1.177 +743 H25 H25 H H 0 -3.702 -3.427 -0.263 +743 H25A H25A H H 0 -2.852 -2.324 -1.021 +743 H25B H25B H H 0 -4.320 -2.665 -1.510 +743 H26 H26 H H 0 -2.299 2.933 2.446 +743 H26A H26A H H 0 -3.417 2.028 1.777 +743 H27 H27 H H 0 -3.606 3.519 -0.013 +743 H27A H27A H H 0 -2.420 4.394 0.553 +743 H28 H28 H H 0 -4.458 5.441 1.009 +743 H28A H28A H H 0 -3.761 5.040 2.384 +743 H28B H28B H H 0 -4.959 4.159 1.810 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +743 C1 C[6a](C[6a]C[6a]H)2(F){1|C<3>,2|H<1>} +743 F1 F(C[6a]C[6a]2) +743 C2 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +743 C3 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|F<1>,1|H<1>,3|C<3>} +743 C4 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +743 C5 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|F<1>,1|H<1>,3|C<3>} +743 C6 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +743 C7 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +743 C8 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +743 C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +743 C10 C[6a](C[6a]C[6a]H)2(CHHO){1|C<3>,2|H<1>} +743 C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +743 C12 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +743 C13 C(C[6a]C[6a]2)(ON)(H)2 +743 O14 O(CC[6a]HH)(NC) +743 N15 N(CC[6]C)(OC) +743 C16 C(C[6]C[6]2H)(CCHH)(NO) +743 C17 C[6](C[6]C[6]O)2(CCN)(H){1|C<2>,1|C<4>,3|H<1>} +743 C18 C[6](C[6]C[6]CH)2(O){1|O<1>,3|C<4>} +743 O18 O(C[6]C[6]2) +743 C19 C[6](C[6]C[6]CC)(C[6]C[6]O)(CN)(H){2|C<3>,3|H<1>} +743 C20 C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)2{1|C<4>,2|O<1>} +743 C21 C[6](C[6]C[6]CC)(C[6]C[6]O)(H)2{1|C<2>,2|C<3>,2|H<1>} +743 C22 C[6](C[6]C[6]CH)(C[6]C[6]HH)(O){1|O<1>,3|C<4>} +743 O22 O(C[6]C[6]2) +743 C23 C(C[6]C[6]2H)(N) +743 N23 N(CC[6]) +743 C24 C(C[6]C[6]2C)(H)3 +743 C25 C(C[6]C[6]2C)(H)3 +743 C26 C(CC[6]N)(CCHH)(H)2 +743 C27 C(CCHH)(CH3)(H)2 +743 C28 C(CCHH)(H)3 +743 H2 H(C[6a]C[6a]2) +743 H3 H(C[6a]C[6a]2) +743 H5 H(C[6a]C[6a]2) +743 H6 H(C[6a]C[6a]2) +743 H8 H(C[6a]C[6a]2) +743 H9 H(C[6a]C[6a]2) +743 H11 H(C[6a]C[6a]2) +743 H12 H(C[6a]C[6a]2) +743 H13 H(CC[6a]HO) +743 H13A H(CC[6a]HO) +743 H17 H(C[6]C[6]2C) +743 H19 H(C[6]C[6]2C) +743 H21 H(C[6]C[6]2H) +743 H21A H(C[6]C[6]2H) +743 H24 H(CC[6]HH) +743 H24A H(CC[6]HH) +743 H24B H(CC[6]HH) +743 H25 H(CC[6]HH) +743 H25A H(CC[6]HH) +743 H25B H(CC[6]HH) +743 H26 H(CCCH) +743 H26A H(CCCH) +743 H27 H(CCCH) +743 H27A H(CCCH) +743 H28 H(CCHH) +743 H28A H(CCHH) +743 H28B H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -743 C1 F1 SINGLE n 1.361 0.0100 1.361 0.0100 -743 C1 C2 DOUBLE y 1.368 0.0100 1.368 0.0100 -743 C1 C6 SINGLE y 1.368 0.0100 1.368 0.0100 -743 C2 C3 SINGLE y 1.386 0.0100 1.386 0.0100 -743 C3 C4 DOUBLE y 1.394 0.0100 1.394 0.0100 -743 C4 C5 SINGLE y 1.394 0.0100 1.394 0.0100 -743 C4 C7 SINGLE n 1.486 0.0100 1.486 0.0100 -743 C5 C6 DOUBLE y 1.386 0.0100 1.386 0.0100 -743 C7 C8 DOUBLE y 1.391 0.0104 1.391 0.0104 -743 C7 C12 SINGLE y 1.391 0.0104 1.391 0.0104 -743 C8 C9 SINGLE y 1.385 0.0100 1.385 0.0100 -743 C9 C10 DOUBLE y 1.381 0.0100 1.381 0.0100 -743 C10 C11 SINGLE y 1.381 0.0100 1.381 0.0100 -743 C10 C13 SINGLE n 1.497 0.0191 1.497 0.0191 -743 C11 C12 DOUBLE y 1.385 0.0100 1.385 0.0100 -743 C13 O14 SINGLE n 1.437 0.0102 1.437 0.0102 -743 O14 N15 SINGLE n 1.419 0.0106 1.419 0.0106 -743 N15 C16 DOUBLE n 1.278 0.0100 1.278 0.0100 -743 C16 C17 SINGLE n 1.529 0.0160 1.529 0.0160 -743 C16 C26 SINGLE n 1.505 0.0149 1.505 0.0149 -743 C17 C18 SINGLE n 1.536 0.0110 1.536 0.0110 -743 C17 C22 SINGLE n 1.536 0.0110 1.536 0.0110 -743 C18 O18 DOUBLE n 1.212 0.0100 1.212 0.0100 -743 C18 C19 SINGLE n 1.516 0.0100 1.516 0.0100 -743 C19 C20 SINGLE n 1.547 0.0110 1.547 0.0110 -743 C19 C23 SINGLE n 1.474 0.0100 1.474 0.0100 -743 C20 C21 SINGLE n 1.535 0.0100 1.535 0.0100 -743 C20 C24 SINGLE n 1.532 0.0100 1.532 0.0100 -743 C20 C25 SINGLE n 1.532 0.0100 1.532 0.0100 -743 C21 C22 SINGLE n 1.500 0.0102 1.500 0.0102 -743 C22 O22 DOUBLE n 1.206 0.0100 1.206 0.0100 -743 C23 N23 TRIPLE n 1.149 0.0200 1.149 0.0200 -743 C26 C27 SINGLE n 1.533 0.0200 1.533 0.0200 -743 C27 C28 SINGLE n 1.515 0.0200 1.515 0.0200 -743 C2 H2 SINGLE n 1.082 0.0130 0.941 0.0154 -743 C3 H3 SINGLE n 1.082 0.0130 0.942 0.0163 -743 C5 H5 SINGLE n 1.082 0.0130 0.942 0.0163 -743 C6 H6 SINGLE n 1.082 0.0130 0.941 0.0154 -743 C8 H8 SINGLE n 1.082 0.0130 0.943 0.0170 -743 C9 H9 SINGLE n 1.082 0.0130 0.943 0.0173 -743 C11 H11 SINGLE n 1.082 0.0130 0.943 0.0173 -743 C12 H12 SINGLE n 1.082 0.0130 0.943 0.0170 -743 C13 H13 SINGLE n 1.089 0.0100 0.979 0.0171 -743 C13 H13A SINGLE n 1.089 0.0100 0.979 0.0171 -743 C17 H17 SINGLE n 1.089 0.0100 0.980 0.0200 -743 C19 H19 SINGLE n 1.089 0.0100 0.990 0.0100 -743 C21 H21 SINGLE n 1.089 0.0100 0.991 0.0140 -743 C21 H21A SINGLE n 1.089 0.0100 0.991 0.0140 -743 C24 H24 SINGLE n 1.089 0.0100 0.971 0.0171 -743 C24 H24A SINGLE n 1.089 0.0100 0.971 0.0171 -743 C24 H24B SINGLE n 1.089 0.0100 0.971 0.0171 -743 C25 H25 SINGLE n 1.089 0.0100 0.971 0.0171 -743 C25 H25A SINGLE n 1.089 0.0100 0.971 0.0171 -743 C25 H25B SINGLE n 1.089 0.0100 0.971 0.0171 -743 C26 H26 SINGLE n 1.089 0.0100 0.980 0.0160 -743 C26 H26A SINGLE n 1.089 0.0100 0.980 0.0160 -743 C27 H27 SINGLE n 1.089 0.0100 0.980 0.0160 -743 C27 H27A SINGLE n 1.089 0.0100 0.980 0.0160 -743 C28 H28 SINGLE n 1.089 0.0100 0.973 0.0157 -743 C28 H28A SINGLE n 1.089 0.0100 0.973 0.0157 -743 C28 H28B SINGLE n 1.089 0.0100 0.973 0.0157 +743 C1 F1 SINGLE n 1.361 0.0124 1.361 0.0124 +743 C1 C2 DOUBLE y 1.368 0.0109 1.368 0.0109 +743 C1 C6 SINGLE y 1.368 0.0109 1.368 0.0109 +743 C2 C3 SINGLE y 1.385 0.0100 1.385 0.0100 +743 C3 C4 DOUBLE y 1.394 0.0100 1.394 0.0100 +743 C4 C5 SINGLE y 1.394 0.0100 1.394 0.0100 +743 C4 C7 SINGLE n 1.486 0.0108 1.486 0.0108 +743 C5 C6 DOUBLE y 1.385 0.0100 1.385 0.0100 +743 C7 C8 DOUBLE y 1.393 0.0121 1.393 0.0121 +743 C7 C12 SINGLE y 1.393 0.0121 1.393 0.0121 +743 C8 C9 SINGLE y 1.385 0.0100 1.385 0.0100 +743 C9 C10 DOUBLE y 1.386 0.0100 1.386 0.0100 +743 C10 C11 SINGLE y 1.386 0.0100 1.386 0.0100 +743 C10 C13 SINGLE n 1.498 0.0163 1.498 0.0163 +743 C11 C12 DOUBLE y 1.385 0.0100 1.385 0.0100 +743 C13 O14 SINGLE n 1.439 0.0100 1.439 0.0100 +743 O14 N15 SINGLE n 1.413 0.0132 1.413 0.0132 +743 N15 C16 DOUBLE n 1.278 0.0100 1.278 0.0100 +743 C16 C17 SINGLE n 1.524 0.0176 1.524 0.0176 +743 C16 C26 SINGLE n 1.506 0.0200 1.506 0.0200 +743 C17 C18 SINGLE n 1.516 0.0200 1.516 0.0200 +743 C17 C22 SINGLE n 1.498 0.0200 1.498 0.0200 +743 C18 O18 DOUBLE n 1.213 0.0100 1.213 0.0100 +743 C18 C19 SINGLE n 1.516 0.0187 1.516 0.0187 +743 C19 C20 SINGLE n 1.543 0.0102 1.543 0.0102 +743 C19 C23 SINGLE n 1.470 0.0100 1.470 0.0100 +743 C20 C21 SINGLE n 1.538 0.0100 1.538 0.0100 +743 C20 C24 SINGLE n 1.532 0.0100 1.532 0.0100 +743 C20 C25 SINGLE n 1.532 0.0100 1.532 0.0100 +743 C21 C22 SINGLE n 1.502 0.0102 1.502 0.0102 +743 C22 O22 DOUBLE n 1.232 0.0200 1.232 0.0200 +743 C23 N23 TRIPLE n 1.139 0.0100 1.139 0.0100 +743 C26 C27 SINGLE n 1.515 0.0200 1.515 0.0200 +743 C27 C28 SINGLE n 1.512 0.0200 1.512 0.0200 +743 C2 H2 SINGLE n 1.085 0.0150 0.942 0.0161 +743 C3 H3 SINGLE n 1.085 0.0150 0.943 0.0157 +743 C5 H5 SINGLE n 1.085 0.0150 0.943 0.0157 +743 C6 H6 SINGLE n 1.085 0.0150 0.942 0.0161 +743 C8 H8 SINGLE n 1.085 0.0150 0.944 0.0150 +743 C9 H9 SINGLE n 1.085 0.0150 0.944 0.0143 +743 C11 H11 SINGLE n 1.085 0.0150 0.944 0.0143 +743 C12 H12 SINGLE n 1.085 0.0150 0.944 0.0150 +743 C13 H13 SINGLE n 1.092 0.0100 0.982 0.0174 +743 C13 H13A SINGLE n 1.092 0.0100 0.982 0.0174 +743 C17 H17 SINGLE n 1.092 0.0100 0.987 0.0150 +743 C19 H19 SINGLE n 1.092 0.0100 0.982 0.0140 +743 C21 H21 SINGLE n 1.092 0.0100 0.989 0.0117 +743 C21 H21A SINGLE n 1.092 0.0100 0.989 0.0117 +743 C24 H24 SINGLE n 1.092 0.0100 0.972 0.0162 +743 C24 H24A SINGLE n 1.092 0.0100 0.972 0.0162 +743 C24 H24B SINGLE n 1.092 0.0100 0.972 0.0162 +743 C25 H25 SINGLE n 1.092 0.0100 0.972 0.0162 +743 C25 H25A SINGLE n 1.092 0.0100 0.972 0.0162 +743 C25 H25B SINGLE n 1.092 0.0100 0.972 0.0162 +743 C26 H26 SINGLE n 1.092 0.0100 0.985 0.0104 +743 C26 H26A SINGLE n 1.092 0.0100 0.985 0.0104 +743 C27 H27 SINGLE n 1.092 0.0100 0.980 0.0150 +743 C27 H27A SINGLE n 1.092 0.0100 0.980 0.0150 +743 C28 H28 SINGLE n 1.092 0.0100 0.976 0.0140 +743 C28 H28A SINGLE n 1.092 0.0100 0.976 0.0140 +743 C28 H28B SINGLE n 1.092 0.0100 0.976 0.0140 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -158,114 +223,115 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -743 F1 C1 C2 118.493 1.50 -743 F1 C1 C6 118.493 1.50 -743 C2 C1 C6 123.015 1.50 -743 C1 C2 C3 118.326 1.50 -743 C1 C2 H2 120.816 1.50 -743 C3 C2 H2 120.866 1.50 -743 C2 C3 C4 121.249 1.50 -743 C2 C3 H3 119.376 1.50 -743 C4 C3 H3 119.375 1.50 -743 C3 C4 C5 117.819 1.50 -743 C3 C4 C7 121.090 1.50 -743 C5 C4 C7 121.090 1.50 -743 C4 C5 C6 121.249 1.50 -743 C4 C5 H5 119.375 1.50 -743 C6 C5 H5 119.376 1.50 -743 C1 C6 C5 118.326 1.50 -743 C1 C6 H6 120.816 1.50 -743 C5 C6 H6 120.866 1.50 -743 C4 C7 C8 121.188 1.50 -743 C4 C7 C12 121.188 1.50 -743 C8 C7 C12 117.624 1.50 -743 C7 C8 C9 121.126 1.50 -743 C7 C8 H8 119.445 1.50 -743 C9 C8 H8 119.429 1.50 -743 C8 C9 C10 120.799 1.50 -743 C8 C9 H9 119.547 1.50 -743 C10 C9 H9 119.654 1.50 -743 C9 C10 C11 118.525 1.50 -743 C9 C10 C13 120.737 1.50 -743 C11 C10 C13 120.737 1.50 -743 C10 C11 C12 120.799 1.50 -743 C10 C11 H11 119.654 1.50 -743 C12 C11 H11 119.547 1.50 -743 C7 C12 C11 121.126 1.50 -743 C7 C12 H12 119.445 1.50 -743 C11 C12 H12 119.429 1.50 -743 C10 C13 O14 109.858 2.73 -743 C10 C13 H13 109.911 1.50 -743 C10 C13 H13A 109.911 1.50 -743 O14 C13 H13 109.547 1.50 -743 O14 C13 H13A 109.547 1.50 -743 H13 C13 H13A 108.518 1.50 -743 C13 O14 N15 108.134 1.50 -743 O14 N15 C16 111.170 1.50 -743 N15 C16 C17 120.197 3.00 -743 N15 C16 C26 122.347 3.00 -743 C17 C16 C26 117.457 2.04 -743 C16 C17 C18 109.919 2.81 -743 C16 C17 C22 109.919 2.81 -743 C16 C17 H17 107.668 1.59 -743 C18 C17 C22 112.879 3.00 -743 C18 C17 H17 108.678 1.50 -743 C22 C17 H17 108.678 1.50 -743 C17 C18 O18 122.055 1.74 -743 C17 C18 C19 116.044 1.99 -743 O18 C18 C19 121.901 1.50 -743 C18 C19 C20 112.021 2.38 -743 C18 C19 C23 108.942 2.57 -743 C18 C19 H19 108.296 1.50 -743 C20 C19 C23 109.549 1.94 -743 C20 C19 H19 107.822 1.50 -743 C23 C19 H19 107.865 1.50 -743 C19 C20 C21 111.124 1.57 -743 C19 C20 C24 107.516 1.50 -743 C19 C20 C25 107.516 1.50 -743 C21 C20 C24 109.495 1.50 -743 C21 C20 C25 109.495 1.50 -743 C24 C20 C25 108.624 1.50 -743 C20 C21 C22 111.993 1.54 -743 C20 C21 H21 108.705 1.50 -743 C20 C21 H21A 108.705 1.50 -743 C22 C21 H21 108.956 1.50 -743 C22 C21 H21A 108.956 1.50 -743 H21 C21 H21A 107.695 1.50 -743 C17 C22 C21 115.868 1.99 -743 C17 C22 O22 121.880 1.74 -743 C21 C22 O22 122.252 1.50 -743 C19 C23 N23 177.116 1.87 -743 C20 C24 H24 109.476 1.50 -743 C20 C24 H24A 109.476 1.50 -743 C20 C24 H24B 109.476 1.50 -743 H24 C24 H24A 109.363 1.50 -743 H24 C24 H24B 109.363 1.50 -743 H24A C24 H24B 109.363 1.50 -743 C20 C25 H25 109.476 1.50 -743 C20 C25 H25A 109.476 1.50 -743 C20 C25 H25B 109.476 1.50 -743 H25 C25 H25A 109.363 1.50 -743 H25 C25 H25B 109.363 1.50 -743 H25A C25 H25B 109.363 1.50 -743 C16 C26 C27 111.511 2.91 -743 C16 C26 H26 109.227 1.50 -743 C16 C26 H26A 109.227 1.50 -743 C27 C26 H26 108.942 1.50 -743 C27 C26 H26A 108.942 1.50 -743 H26 C26 H26A 107.726 1.50 -743 C26 C27 C28 112.138 1.50 -743 C26 C27 H27 108.902 1.50 -743 C26 C27 H27A 108.902 1.50 -743 C28 C27 H27 108.918 1.50 -743 C28 C27 H27A 108.918 1.50 -743 H27 C27 H27A 107.763 1.50 -743 C27 C28 H28 109.554 1.50 -743 C27 C28 H28A 109.554 1.50 -743 C27 C28 H28B 109.554 1.50 -743 H28 C28 H28A 109.380 1.50 -743 H28 C28 H28B 109.380 1.50 -743 H28A C28 H28B 109.380 1.50 +743 F1 C1 C2 118.519 1.50 +743 F1 C1 C6 118.519 1.50 +743 C2 C1 C6 122.962 1.50 +743 C1 C2 C3 118.320 1.50 +743 C1 C2 H2 120.814 1.50 +743 C3 C2 H2 120.862 1.50 +743 C2 C3 C4 121.279 1.50 +743 C2 C3 H3 119.343 1.50 +743 C4 C3 H3 119.378 1.50 +743 C3 C4 C5 117.846 1.50 +743 C3 C4 C7 121.077 1.50 +743 C5 C4 C7 121.077 1.50 +743 C4 C5 C6 121.279 1.50 +743 C4 C5 H5 119.378 1.50 +743 C6 C5 H5 119.343 1.50 +743 C1 C6 C5 118.320 1.50 +743 C1 C6 H6 120.814 1.50 +743 C5 C6 H6 120.862 1.50 +743 C4 C7 C8 121.171 1.50 +743 C4 C7 C12 121.171 1.50 +743 C8 C7 C12 117.658 1.50 +743 C7 C8 C9 121.076 1.50 +743 C7 C8 H8 119.469 1.50 +743 C9 C8 H8 119.446 1.50 +743 C8 C9 C10 120.841 1.50 +743 C8 C9 H9 119.538 1.50 +743 C10 C9 H9 119.621 1.50 +743 C9 C10 C11 118.529 1.50 +743 C9 C10 C13 120.736 1.52 +743 C11 C10 C13 120.736 1.52 +743 C10 C11 C12 120.841 1.50 +743 C10 C11 H11 119.621 1.50 +743 C12 C11 H11 119.538 1.50 +743 C7 C12 C11 121.076 1.50 +743 C7 C12 H12 119.469 1.50 +743 C11 C12 H12 119.446 1.50 +743 C10 C13 O14 110.327 3.00 +743 C10 C13 H13 109.983 1.50 +743 C10 C13 H13A 109.983 1.50 +743 O14 C13 H13 109.172 3.00 +743 O14 C13 H13A 109.172 3.00 +743 H13 C13 H13A 108.580 3.00 +743 C13 O14 N15 108.163 1.50 +743 O14 N15 C16 112.110 1.50 +743 N15 C16 C17 119.408 3.00 +743 N15 C16 C26 122.168 3.00 +743 C17 C16 C26 118.424 3.00 +743 C16 C17 C18 109.965 3.00 +743 C16 C17 C22 109.965 3.00 +743 C16 C17 H17 107.708 2.27 +743 C18 C17 C22 112.717 3.00 +743 C18 C17 H17 99.885 3.00 +743 C22 C17 H17 99.885 3.00 +743 C17 C18 O18 123.018 1.67 +743 C17 C18 C19 115.773 3.00 +743 O18 C18 C19 121.209 1.67 +743 C18 C19 C20 112.013 3.00 +743 C18 C19 C23 109.351 3.00 +743 C18 C19 H19 108.474 1.50 +743 C20 C19 C23 109.580 3.00 +743 C20 C19 H19 107.394 1.50 +743 C23 C19 H19 105.908 3.00 +743 C19 C20 C21 111.120 2.93 +743 C19 C20 C24 108.466 1.73 +743 C19 C20 C25 108.466 1.73 +743 C21 C20 C24 109.495 1.50 +743 C21 C20 C25 109.495 1.50 +743 C24 C20 C25 108.717 1.50 +743 C20 C21 C22 112.585 1.60 +743 C20 C21 H21 108.705 1.50 +743 C20 C21 H21A 108.705 1.50 +743 C22 C21 H21 108.854 1.50 +743 C22 C21 H21A 108.854 1.50 +743 H21 C21 H21A 107.690 1.50 +743 C17 C22 C21 116.720 3.00 +743 C17 C22 O22 123.965 1.67 +743 C21 C22 O22 119.315 3.00 +743 C19 C23 N23 180.000 3.00 +743 C20 C24 H24 109.475 1.50 +743 C20 C24 H24A 109.475 1.50 +743 C20 C24 H24B 109.475 1.50 +743 H24 C24 H24A 109.341 1.90 +743 H24 C24 H24B 109.341 1.90 +743 H24A C24 H24B 109.341 1.90 +743 C20 C25 H25 109.475 1.50 +743 C20 C25 H25A 109.475 1.50 +743 C20 C25 H25B 109.475 1.50 +743 H25 C25 H25A 109.341 1.90 +743 H25 C25 H25B 109.341 1.90 +743 H25A C25 H25B 109.341 1.90 +743 C16 C26 C27 116.419 1.50 +743 C16 C26 H26 108.207 1.50 +743 C16 C26 H26A 108.207 1.50 +743 C27 C26 H26 108.920 1.50 +743 C27 C26 H26A 108.920 1.50 +743 H26 C26 H26A 107.730 1.50 +743 C26 C27 C28 112.201 3.00 +743 C26 C27 H27 108.876 1.50 +743 C26 C27 H27A 108.876 1.50 +743 C28 C27 H27 108.861 1.94 +743 C28 C27 H27A 108.861 1.94 +743 H27 C27 H27A 107.740 2.11 +743 C27 C28 H28 109.544 1.50 +743 C27 C28 H28A 109.544 1.50 +743 C27 C28 H28B 109.544 1.50 +743 H28 C28 H28A 109.381 1.50 +743 H28 C28 H28B 109.381 1.50 +743 H28A C28 H28B 109.381 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -276,35 +342,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -743 const_23 F1 C1 C2 C3 180.000 10.0 2 -743 const_43 F1 C1 C6 C5 180.000 10.0 2 -743 const_15 C13 C10 C11 C12 180.000 10.0 2 -743 sp2_sp3_20 C9 C10 C13 O14 -90.000 10.0 6 -743 const_17 C10 C11 C12 C7 0.000 10.0 2 -743 sp3_sp3_19 C10 C13 O14 N15 180.000 10.0 3 -743 sp2_sp2_5 C16 N15 O14 C13 180.000 5.0 2 -743 sp2_sp2_7 C26 C16 N15 O14 0.000 5.0 2 -743 sp2_sp3_25 N15 C16 C17 C18 0.000 10.0 6 -743 sp2_sp3_32 N15 C16 C26 C27 120.000 10.0 6 -743 sp2_sp3_5 O18 C18 C17 C16 -60.000 10.0 6 -743 sp2_sp3_41 O22 C22 C17 C16 -60.000 10.0 6 -743 sp2_sp3_11 O18 C18 C19 C23 -60.000 10.0 6 -743 sp3_sp3_6 C23 C19 C20 C24 180.000 10.0 3 -743 sp3_sp3_13 C24 C20 C21 C22 180.000 10.0 3 -743 sp3_sp3_28 C25 C20 C24 H24 -60.000 10.0 3 -743 sp3_sp3_37 C24 C20 C25 H25 -60.000 10.0 3 -743 sp2_sp3_16 O22 C22 C21 C20 180.000 10.0 6 -743 sp3_sp3_40 C16 C26 C27 C28 180.000 10.0 3 -743 const_25 C1 C2 C3 C4 0.000 10.0 2 -743 sp3_sp3_49 C26 C27 C28 H28 180.000 10.0 3 -743 const_29 C2 C3 C4 C5 0.000 10.0 2 -743 const_33 C3 C4 C5 C6 0.000 10.0 2 -743 sp2_sp2_1 C3 C4 C7 C8 180.000 5.0 2 -743 const_37 C4 C5 C6 C1 0.000 10.0 2 -743 const_46 C11 C12 C7 C4 180.000 10.0 2 -743 const_sp2_sp2_3 C4 C7 C8 C9 180.000 5.0 2 -743 const_sp2_sp2_5 C7 C8 C9 C10 0.000 5.0 2 -743 const_11 C13 C10 C9 C8 180.000 10.0 2 +743 const_0 F1 C1 C2 C3 180.000 0.0 1 +743 const_1 F1 C1 C6 C5 180.000 0.0 1 +743 const_2 C13 C10 C11 C12 180.000 0.0 1 +743 sp2_sp3_1 C9 C10 C13 O14 -90.000 20.0 6 +743 const_3 C10 C11 C12 C7 0.000 0.0 1 +743 sp2_sp3_2 C10 C13 O14 N15 180.000 20.0 3 +743 sp2_sp2_1 C16 N15 O14 C13 180.000 5.0 2 +743 sp2_sp2_2 C26 C16 N15 O14 0.000 5.0 2 +743 sp2_sp3_3 N15 C16 C17 C18 0.000 20.0 6 +743 sp2_sp3_4 N15 C16 C26 C27 120.000 20.0 6 +743 sp2_sp3_5 O18 C18 C17 C16 -60.000 20.0 6 +743 sp2_sp3_6 O22 C22 C17 C16 -60.000 20.0 6 +743 sp2_sp3_7 O18 C18 C19 C23 -60.000 20.0 6 +743 sp3_sp3_1 C23 C19 C20 C24 180.000 10.0 3 +743 sp3_sp3_2 C24 C20 C21 C22 180.000 10.0 3 +743 sp3_sp3_3 C25 C20 C24 H24 -60.000 10.0 3 +743 sp3_sp3_4 C24 C20 C25 H25 -60.000 10.0 3 +743 sp2_sp3_8 O22 C22 C21 C20 180.000 20.0 6 +743 sp3_sp3_5 C16 C26 C27 C28 180.000 10.0 3 +743 const_4 C1 C2 C3 C4 0.000 0.0 1 +743 sp3_sp3_6 C26 C27 C28 H28 180.000 10.0 3 +743 const_5 C2 C3 C4 C5 0.000 0.0 1 +743 const_6 C3 C4 C5 C6 0.000 0.0 1 +743 sp2_sp2_3 C3 C4 C7 C8 180.000 5.0 2 +743 const_7 C4 C5 C6 C1 0.000 0.0 1 +743 const_8 C11 C12 C7 C4 180.000 0.0 1 +743 const_9 C4 C7 C8 C9 180.000 0.0 1 +743 const_10 C7 C8 C9 C10 0.000 0.0 1 +743 const_11 C13 C10 C9 C8 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -313,69 +380,96 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -743 chir_1 C17 C18 C22 C16 negative -743 chir_2 C19 C18 C23 C20 negative -743 chir_3 C20 C19 C21 C24 both +743 chir_1 C17 C18 C22 C16 negative +743 chir_2 C19 C18 C23 C20 negative +743 chir_3 C20 C19 C21 C24 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -743 plan-1 C1 0.020 -743 plan-1 C2 0.020 -743 plan-1 C3 0.020 -743 plan-1 C4 0.020 -743 plan-1 C5 0.020 -743 plan-1 C6 0.020 -743 plan-1 C7 0.020 -743 plan-1 F1 0.020 -743 plan-1 H2 0.020 -743 plan-1 H3 0.020 -743 plan-1 H5 0.020 -743 plan-1 H6 0.020 -743 plan-2 C10 0.020 -743 plan-2 C11 0.020 -743 plan-2 C12 0.020 -743 plan-2 C13 0.020 -743 plan-2 C4 0.020 -743 plan-2 C7 0.020 -743 plan-2 C8 0.020 -743 plan-2 C9 0.020 -743 plan-2 H11 0.020 -743 plan-2 H12 0.020 -743 plan-2 H8 0.020 -743 plan-2 H9 0.020 -743 plan-3 C16 0.020 -743 plan-3 C17 0.020 -743 plan-3 C26 0.020 -743 plan-3 N15 0.020 -743 plan-4 C17 0.020 -743 plan-4 C18 0.020 -743 plan-4 C19 0.020 -743 plan-4 O18 0.020 -743 plan-5 C17 0.020 -743 plan-5 C21 0.020 -743 plan-5 C22 0.020 -743 plan-5 O22 0.020 +743 plan-1 C1 0.020 +743 plan-1 C2 0.020 +743 plan-1 C3 0.020 +743 plan-1 C4 0.020 +743 plan-1 C5 0.020 +743 plan-1 C6 0.020 +743 plan-1 C7 0.020 +743 plan-1 F1 0.020 +743 plan-1 H2 0.020 +743 plan-1 H3 0.020 +743 plan-1 H5 0.020 +743 plan-1 H6 0.020 +743 plan-2 C10 0.020 +743 plan-2 C11 0.020 +743 plan-2 C12 0.020 +743 plan-2 C13 0.020 +743 plan-2 C4 0.020 +743 plan-2 C7 0.020 +743 plan-2 C8 0.020 +743 plan-2 C9 0.020 +743 plan-2 H11 0.020 +743 plan-2 H12 0.020 +743 plan-2 H8 0.020 +743 plan-2 H9 0.020 +743 plan-3 C16 0.020 +743 plan-3 C17 0.020 +743 plan-3 C26 0.020 +743 plan-3 N15 0.020 +743 plan-4 C17 0.020 +743 plan-4 C18 0.020 +743 plan-4 C19 0.020 +743 plan-4 O18 0.020 +743 plan-5 C17 0.020 +743 plan-5 C21 0.020 +743 plan-5 C22 0.020 +743 plan-5 O22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +743 ring-1 C1 YES +743 ring-1 C2 YES +743 ring-1 C3 YES +743 ring-1 C4 YES +743 ring-1 C5 YES +743 ring-1 C6 YES +743 ring-2 C7 YES +743 ring-2 C8 YES +743 ring-2 C9 YES +743 ring-2 C10 YES +743 ring-2 C11 YES +743 ring-2 C12 YES +743 ring-3 C17 NO +743 ring-3 C18 NO +743 ring-3 C19 NO +743 ring-3 C20 NO +743 ring-3 C21 NO +743 ring-3 C22 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -743 SMILES ACDLabs 12.01 Fc1ccc(cc1)c2ccc(cc2)CO\N=C(/C3C(=O)CC(C)(C)C(C#N)C3=O)CCC -743 SMILES_CANONICAL CACTVS 3.370 CCCC(=N/OCc1ccc(cc1)c2ccc(F)cc2)/[C@@H]3C(=O)CC(C)(C)[C@H](C#N)C3=O -743 SMILES CACTVS 3.370 CCCC(=NOCc1ccc(cc1)c2ccc(F)cc2)[CH]3C(=O)CC(C)(C)[CH](C#N)C3=O -743 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 CCC/C(=N/OCc1ccc(cc1)c2ccc(cc2)F)/[C@@H]3C(=O)CC([C@@H](C3=O)C#N)(C)C -743 SMILES "OpenEye OEToolkits" 1.7.0 CCCC(=NOCc1ccc(cc1)c2ccc(cc2)F)C3C(=O)CC(C(C3=O)C#N)(C)C -743 InChI InChI 1.03 InChI=1S/C26H27FN2O3/c1-4-5-22(24-23(30)14-26(2,3)21(15-28)25(24)31)29-32-16-17-6-8-18(9-7-17)19-10-12-20(27)13-11-19/h6-13,21,24H,4-5,14,16H2,1-3H3/b29-22-/t21-,24-/m1/s1 -743 InChIKey InChI 1.03 QRVDHQOKZPXAJH-FQRCLESUSA-N +743 SMILES ACDLabs 12.01 "Fc1ccc(cc1)c2ccc(cc2)CO\N=C(/C3C(=O)CC(C)(C)C(C#N)C3=O)CCC" +743 SMILES_CANONICAL CACTVS 3.370 "CCCC(=N/OCc1ccc(cc1)c2ccc(F)cc2)/[C@@H]3C(=O)CC(C)(C)[C@H](C#N)C3=O" +743 SMILES CACTVS 3.370 "CCCC(=NOCc1ccc(cc1)c2ccc(F)cc2)[CH]3C(=O)CC(C)(C)[CH](C#N)C3=O" +743 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCC/C(=N/OCc1ccc(cc1)c2ccc(cc2)F)/[C@@H]3C(=O)CC([C@@H](C3=O)C#N)(C)C" +743 SMILES "OpenEye OEToolkits" 1.7.0 "CCCC(=NOCc1ccc(cc1)c2ccc(cc2)F)C3C(=O)CC(C(C3=O)C#N)(C)C" +743 InChI InChI 1.03 "InChI=1S/C26H27FN2O3/c1-4-5-22(24-23(30)14-26(2,3)21(15-28)25(24)31)29-32-16-17-6-8-18(9-7-17)19-10-12-20(27)13-11-19/h6-13,21,24H,4-5,14,16H2,1-3H3/b29-22-/t21-,24-/m1/s1" +743 InChIKey InChI 1.03 QRVDHQOKZPXAJH-FQRCLESUSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -743 acedrg 243 "dictionary generator" -743 acedrg_database 11 "data source" -743 rdkit 2017.03.2 "Chemoinformatics tool" -743 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +743 acedrg 326 "dictionary generator" +743 acedrg_database 12 "data source" +743 rdkit 2023.03.3 "Chemoinformatics tool" +743 servalcat 0.4.120 'optimization tool' diff --git a/7/75E.cif b/7/75E.cif index aec58b876..1a0c5230f 100644 --- a/7/75E.cif +++ b/7/75E.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,115 +7,163 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -75E 75E 7-(cyclopropylamino)-5-[3-(6-oxo-1,6-dihydropyridin-3-yl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile NON-POLYMER 41 27 . -# +75E 75E "7-(cyclopropylamino)-5-[3-(6-oxo-1,6-dihydropyridin-3-yl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile" NON-POLYMER 41 27 . + data_comp_75E -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -75E C1 C CR16 0 16.124 -67.902 -5.289 -75E C2 C CR6 0 15.778 -66.835 -6.173 -75E C3 C CR16 0 16.171 -65.301 -4.327 -75E C7 C CR15 0 16.563 -65.205 0.035 -75E C8 C CR5 0 18.090 -66.446 -1.461 -75E C9 C CR6 0 19.233 -67.173 -1.977 -75E C10 C CR16 0 19.741 -68.308 -1.298 -75E C11 C CR6 0 20.845 -68.990 -1.816 -75E C12 C CR56 0 20.826 -67.389 -3.594 -75E C13 C CR5 0 21.583 -67.162 -4.731 -75E C14 C CR15 0 22.550 -68.165 -4.734 -75E C15 C CSP 0 21.400 -66.124 -5.682 -75E C16 C CH1 0 21.157 -70.537 0.107 -75E N4 N NSP 0 21.330 -65.313 -6.501 -75E N3 N NRD5 0 22.431 -68.970 -3.692 -75E N1 N NT 0 21.366 -68.486 -2.992 -75E N5 N NH1 0 21.413 -70.090 -1.250 -75E C18 C CH2 0 20.231 -71.687 0.306 -75E C17 C CH2 0 21.691 -71.862 0.530 -75E N2 N NRD6 0 19.764 -66.693 -3.133 -75E S S S2 0 18.072 -65.914 0.118 -75E C6 C CR15 0 16.010 -65.333 -1.179 -75E C5 C CR5 0 16.877 -66.059 -2.092 -75E C4 C CR6 0 16.500 -66.331 -3.492 -75E C C CR16 0 16.477 -67.643 -3.975 -75E N N NR6 0 15.820 -65.572 -5.640 -75E O O O 0 15.445 -66.980 -7.383 -75E H1 H H 0 16.112 -68.797 -5.608 -75E H2 H H 0 16.180 -64.405 -4.020 -75E H3 H H 0 16.190 -64.775 0.785 -75E H4 H H 0 19.337 -68.597 -0.504 -75E H5 H H 0 23.215 -68.268 -5.394 -75E H6 H H 0 21.136 -69.831 0.797 -75E H7 H H 0 21.966 -70.548 -1.749 -75E H8 H H 0 19.649 -71.670 1.091 -75E H9 H H 0 19.840 -72.097 -0.490 -75E H10 H H 0 22.003 -71.952 1.452 -75E H11 H H 0 22.194 -72.378 -0.130 -75E H12 H H 0 15.164 -64.999 -1.424 -75E H14 H H 0 16.703 -68.354 -3.401 -75E H13 H H 0 15.603 -64.884 -6.185 +75E C1 C1 C CR16 0 16.335 -67.537 -5.606 +75E C2 C2 C CR6 0 15.743 -66.442 -6.291 +75E C3 C3 C CR16 0 15.849 -65.207 -4.236 +75E C7 C4 C CR15 0 16.251 -65.562 0.084 +75E C8 C5 C CR5 0 17.853 -66.770 -1.393 +75E C9 C6 C CR6 0 19.082 -67.449 -1.828 +75E C10 C7 C CR16 0 19.786 -68.375 -1.043 +75E C11 C8 C CR6 0 20.927 -69.002 -1.554 +75E C12 C9 C CR56 0 20.604 -67.787 -3.592 +75E C13 C10 C CR5 0 21.232 -67.685 -4.839 +75E C14 C11 C CR15 0 22.301 -68.527 -4.809 +75E C15 C12 C CSP 0 20.818 -66.856 -5.916 +75E C16 C13 C CH1 0 21.612 -70.453 0.407 +75E N4 N1 N NSP 0 20.484 -66.190 -6.783 +75E N3 N2 N N20 0 22.368 -69.140 -3.620 +75E N1 N3 N NH0 0 21.313 -68.688 -2.850 +75E N5 N4 N NH1 0 21.748 -69.932 -0.922 +75E C18 C14 C CH2 0 20.616 -71.516 0.638 +75E C17 C15 C CH2 0 22.060 -71.831 0.699 +75E N2 N5 N N20 0 19.509 -67.186 -3.074 +75E S S1 S S2 0 17.721 -66.350 0.277 +75E C6 C16 C CR15 0 15.852 -65.562 -1.214 +75E C5 C17 C CR5 0 16.785 -66.170 -2.116 +75E C4 C18 C CR6 0 16.404 -66.284 -3.544 +75E C C19 C CR16 0 16.672 -67.440 -4.272 +75E N N6 N NH1 0 15.528 -65.316 -5.547 +75E O O1 O O 0 15.412 -66.443 -7.509 +75E H1 H1 H H 0 16.505 -68.343 -6.079 +75E H2 H2 H H 0 15.662 -64.392 -3.796 +75E H3 H3 H H 0 15.763 -65.169 0.797 +75E H4 H4 H H 0 19.477 -68.583 -0.180 +75E H5 H5 H H 0 22.909 -68.661 -5.521 +75E H6 H6 H H 0 21.722 -69.804 1.136 +75E H7 H7 H H 0 22.419 -70.209 -1.407 +75E H8 H8 H H 0 20.110 -71.841 -0.133 +75E H9 H9 H H 0 20.117 -71.497 1.480 +75E H10 H10 H H 0 22.437 -72.016 1.582 +75E H11 H11 H H 0 22.446 -72.350 -0.034 +75E H12 H12 H H 0 15.038 -65.152 -1.490 +75E H14 H14 H H 0 17.053 -68.182 -3.836 +75E H13 H13 H H 0 15.149 -64.606 -5.972 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +75E C1 C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|H<1>,2|C<3>} +75E C2 C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<3>,2|H<1>} +75E C3 C[6a](C[6a]C[5a]C[6a])(N[6a]C[6a]H)(H){1|H<1>,1|O<1>,3|C<3>} +75E C7 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<3>} +75E C8 C[5a](C[5a]C[5a]C[6a])(C[6]C[6]N[6])(S[5a]C[5a]){3|H<1>,4|C<3>} +75E C9 C[6](C[5a]C[5a]S[5a])(N[6]C[5a,6])(C[6]C[6]H){2|N<3>,4|C<3>} +75E C10 C[6](C[6]C[5a]N[6])(C[6]N[5a,6]N)(H){1|N<2>,1|S<2>,2|C<3>} +75E C11 C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(NC[3]H){1|N<2>,3|C<3>} +75E C12 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]){1|H<1>,1|N<3>,2|C<3>} +75E C13 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)(CN){2|C<3>} +75E C14 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(H){1|C<3>,1|N<2>} +75E C15 C(C[5a]C[5a,6]C[5a])(N) +75E C16 C[3](C[3]C[3]HH)2(NC[6]H)(H) +75E N4 N(CC[5a]) +75E N3 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|C<3>,1|N<2>,1|N<3>} +75E N1 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]N){1|C<2>,1|C<3>,2|H<1>} +75E N5 N(C[6]N[5a,6]C[6])(C[3]C[3]2H)(H) +75E C18 C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2 +75E C17 C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2 +75E N2 N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5a]C[6]){1|C<2>,1|H<1>,1|N<2>,1|S<2>,3|C<3>} +75E S S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>} +75E C6 C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H){3|C<3>} +75E C5 C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<2>,1|N<3>,2|C<3>,3|H<1>} +75E C4 C[6a](C[5a]C[5a]2)(C[6a]C[6a]H)(C[6a]N[6a]H){1|S<2>,3|C<3>,3|H<1>} +75E C C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +75E N N[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +75E O O(C[6a]C[6a]N[6a]) +75E H1 H(C[6a]C[6a]2) +75E H2 H(C[6a]C[6a]N[6a]) +75E H3 H(C[5a]C[5a]S[5a]) +75E H4 H(C[6]C[6]2) +75E H5 H(C[5a]C[5a]N[5a]) +75E H6 H(C[3]C[3]2N) +75E H7 H(NC[3]C[6]) +75E H8 H(C[3]C[3]2H) +75E H9 H(C[3]C[3]2H) +75E H10 H(C[3]C[3]2H) +75E H11 H(C[3]C[3]2H) +75E H12 H(C[5a]C[5a]2) +75E H14 H(C[6a]C[6a]2) +75E H13 H(N[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -75E C2 O DOUBLE n 1.263 0.0100 1.263 0.0100 -75E C15 N4 TRIPLE n 1.149 0.0200 1.149 0.0200 -75E C13 C15 SINGLE n 1.420 0.0100 1.420 0.0100 -75E C1 C2 SINGLE y 1.425 0.0100 1.425 0.0100 -75E C2 N SINGLE y 1.367 0.0100 1.367 0.0100 -75E C1 C DOUBLE y 1.383 0.0100 1.383 0.0100 -75E C3 N SINGLE y 1.375 0.0156 1.375 0.0156 -75E C13 C14 SINGLE y 1.371 0.0200 1.371 0.0200 -75E C12 C13 DOUBLE y 1.399 0.0200 1.399 0.0200 -75E C14 N3 DOUBLE y 1.315 0.0104 1.315 0.0104 -75E C4 C SINGLE y 1.394 0.0127 1.394 0.0127 -75E C3 C4 DOUBLE y 1.364 0.0100 1.364 0.0100 -75E C12 N2 SINGLE y 1.345 0.0116 1.345 0.0116 -75E C12 N1 SINGLE y 1.372 0.0113 1.372 0.0113 -75E N3 N1 SINGLE y 1.366 0.0181 1.366 0.0181 -75E C5 C4 SINGLE n 1.475 0.0100 1.475 0.0100 -75E C9 N2 DOUBLE y 1.337 0.0179 1.337 0.0179 -75E C11 N1 SINGLE y 1.379 0.0122 1.379 0.0122 -75E C8 C5 DOUBLE y 1.408 0.0200 1.408 0.0200 -75E C6 C5 SINGLE y 1.425 0.0171 1.425 0.0171 -75E C8 C9 SINGLE n 1.446 0.0168 1.446 0.0168 -75E C9 C10 SINGLE y 1.391 0.0200 1.391 0.0200 -75E C10 C11 DOUBLE y 1.390 0.0119 1.390 0.0119 -75E C11 N5 SINGLE n 1.347 0.0200 1.347 0.0200 -75E C8 S SINGLE y 1.695 0.0200 1.695 0.0200 -75E C7 C6 DOUBLE y 1.336 0.0106 1.336 0.0106 -75E C16 N5 SINGLE n 1.447 0.0200 1.447 0.0200 -75E C7 S SINGLE y 1.695 0.0200 1.695 0.0200 -75E C16 C18 SINGLE n 1.490 0.0100 1.490 0.0100 -75E C16 C17 SINGLE n 1.490 0.0100 1.490 0.0100 -75E C18 C17 SINGLE n 1.486 0.0159 1.486 0.0159 -75E C1 H1 SINGLE n 1.082 0.0130 0.950 0.0200 -75E C3 H2 SINGLE n 1.082 0.0130 0.947 0.0200 -75E C7 H3 SINGLE n 1.082 0.0130 0.942 0.0200 -75E C10 H4 SINGLE n 1.082 0.0130 0.937 0.0149 -75E C14 H5 SINGLE n 1.082 0.0130 0.943 0.0179 -75E C16 H6 SINGLE n 1.089 0.0100 0.987 0.0159 -75E N5 H7 SINGLE n 1.016 0.0100 0.873 0.0200 -75E C18 H8 SINGLE n 1.089 0.0100 0.977 0.0155 -75E C18 H9 SINGLE n 1.089 0.0100 0.977 0.0155 -75E C17 H10 SINGLE n 1.089 0.0100 0.977 0.0155 -75E C17 H11 SINGLE n 1.089 0.0100 0.977 0.0155 -75E C6 H12 SINGLE n 1.082 0.0130 0.942 0.0169 -75E C H14 SINGLE n 1.082 0.0130 0.941 0.0147 -75E N H13 SINGLE n 1.016 0.0100 0.904 0.0200 +75E C2 O DOUBLE n 1.262 0.0100 1.262 0.0100 +75E C15 N4 TRIPLE n 1.143 0.0100 1.143 0.0100 +75E C13 C15 SINGLE n 1.421 0.0100 1.421 0.0100 +75E C1 C2 SINGLE y 1.422 0.0100 1.422 0.0100 +75E C2 N SINGLE y 1.367 0.0100 1.367 0.0100 +75E C1 C DOUBLE y 1.380 0.0100 1.380 0.0100 +75E C3 N SINGLE y 1.353 0.0100 1.353 0.0100 +75E C13 C14 SINGLE y 1.361 0.0187 1.361 0.0187 +75E C12 C13 DOUBLE y 1.403 0.0200 1.403 0.0200 +75E C14 N3 DOUBLE y 1.336 0.0200 1.336 0.0200 +75E C4 C SINGLE y 1.391 0.0100 1.391 0.0100 +75E C3 C4 DOUBLE y 1.392 0.0106 1.392 0.0106 +75E C12 N2 SINGLE n 1.350 0.0100 1.350 0.0100 +75E C12 N1 SINGLE y 1.361 0.0194 1.361 0.0194 +75E N3 N1 SINGLE y 1.380 0.0124 1.380 0.0124 +75E C5 C4 SINGLE n 1.474 0.0100 1.474 0.0100 +75E C9 N2 DOUBLE n 1.330 0.0200 1.330 0.0200 +75E C11 N1 SINGLE n 1.382 0.0100 1.382 0.0100 +75E C8 C5 DOUBLE y 1.391 0.0180 1.391 0.0180 +75E C6 C5 SINGLE y 1.425 0.0100 1.425 0.0100 +75E C8 C9 SINGLE n 1.451 0.0163 1.451 0.0163 +75E C9 C10 SINGLE n 1.385 0.0189 1.385 0.0189 +75E C10 C11 DOUBLE n 1.378 0.0162 1.378 0.0162 +75E C11 N5 SINGLE n 1.357 0.0200 1.357 0.0200 +75E C8 S SINGLE y 1.726 0.0155 1.726 0.0155 +75E C7 C6 DOUBLE y 1.359 0.0100 1.359 0.0100 +75E C16 N5 SINGLE n 1.429 0.0100 1.429 0.0100 +75E C7 S SINGLE y 1.702 0.0200 1.702 0.0200 +75E C16 C18 SINGLE n 1.474 0.0200 1.474 0.0200 +75E C16 C17 SINGLE n 1.474 0.0200 1.474 0.0200 +75E C18 C17 SINGLE n 1.484 0.0200 1.484 0.0200 +75E C1 H1 SINGLE n 1.085 0.0150 0.950 0.0200 +75E C3 H2 SINGLE n 1.085 0.0150 0.945 0.0200 +75E C7 H3 SINGLE n 1.085 0.0150 0.949 0.0127 +75E C10 H4 SINGLE n 1.085 0.0150 0.942 0.0196 +75E C14 H5 SINGLE n 1.085 0.0150 0.946 0.0200 +75E C16 H6 SINGLE n 1.092 0.0100 0.982 0.0100 +75E N5 H7 SINGLE n 1.013 0.0120 0.870 0.0200 +75E C18 H8 SINGLE n 1.092 0.0100 0.978 0.0132 +75E C18 H9 SINGLE n 1.092 0.0100 0.978 0.0132 +75E C17 H10 SINGLE n 1.092 0.0100 0.978 0.0132 +75E C17 H11 SINGLE n 1.092 0.0100 0.978 0.0132 +75E C6 H12 SINGLE n 1.085 0.0150 0.953 0.0124 +75E C H14 SINGLE n 1.085 0.0150 0.941 0.0149 +75E N H13 SINGLE n 1.013 0.0120 0.910 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -124,82 +171,83 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -75E C2 C1 C 120.870 1.50 -75E C2 C1 H1 119.381 1.50 -75E C C1 H1 119.750 1.50 -75E O C2 C1 124.977 1.50 -75E O C2 N 119.035 1.50 -75E C1 C2 N 115.987 1.50 -75E N C3 C4 119.044 3.00 -75E N C3 H2 119.969 1.97 -75E C4 C3 H2 120.987 1.50 -75E C6 C7 S 108.454 3.00 -75E C6 C7 H3 128.401 2.40 -75E S C7 H3 123.145 3.00 -75E C5 C8 C9 131.063 2.68 -75E C5 C8 S 108.454 3.00 -75E C9 C8 S 120.483 3.00 -75E N2 C9 C8 116.743 2.10 -75E N2 C9 C10 121.682 1.50 -75E C8 C9 C10 121.576 2.33 -75E C9 C10 C11 119.367 1.50 -75E C9 C10 H4 120.359 1.50 -75E C11 C10 H4 120.274 1.50 -75E N1 C11 C10 119.627 3.00 -75E N1 C11 N5 119.627 3.00 -75E C10 C11 N5 120.746 3.00 -75E C13 C12 N2 127.237 1.50 -75E C13 C12 N1 109.176 1.50 -75E N2 C12 N1 123.587 1.50 -75E C15 C13 C14 127.628 1.90 -75E C15 C13 C12 126.382 2.25 -75E C14 C13 C12 105.990 1.50 -75E C13 C14 N3 110.501 1.50 -75E C13 C14 H5 125.756 2.15 -75E N3 C14 H5 123.743 1.55 -75E N4 C15 C13 178.257 1.50 -75E N5 C16 C18 118.619 1.50 -75E N5 C16 C17 118.619 1.50 -75E N5 C16 H6 116.356 1.50 -75E C18 C16 C17 60.272 1.50 -75E C18 C16 H6 116.756 1.50 -75E C17 C16 H6 116.756 1.50 -75E C14 N3 N1 104.585 1.50 -75E C12 N1 N3 111.210 1.50 -75E C12 N1 C11 109.471 3.00 -75E N3 N1 C11 109.471 3.00 -75E C11 N5 C16 121.714 3.00 -75E C11 N5 H7 118.512 2.72 -75E C16 N5 H7 119.773 1.50 -75E C16 C18 C17 60.005 1.50 -75E C16 C18 H8 117.644 1.50 -75E C16 C18 H9 117.644 1.50 -75E C17 C18 H8 117.795 1.50 -75E C17 C18 H9 117.795 1.50 -75E H8 C18 H9 115.138 1.50 -75E C16 C17 C18 60.005 1.50 -75E C16 C17 H10 117.644 1.50 -75E C16 C17 H11 117.644 1.50 -75E C18 C17 H10 117.795 1.50 -75E C18 C17 H11 117.795 1.50 -75E H10 C17 H11 115.138 1.50 -75E C12 N2 C9 112.140 1.50 -75E C8 S C7 108.454 3.00 -75E C5 C6 C7 107.660 1.50 -75E C5 C6 H12 125.388 1.50 -75E C7 C6 H12 126.952 1.50 -75E C4 C5 C8 129.268 2.80 -75E C4 C5 C6 123.753 1.62 -75E C8 C5 C6 106.979 1.50 -75E C C4 C3 119.842 1.64 -75E C C4 C5 120.100 1.50 -75E C3 C4 C5 120.058 1.50 -75E C1 C C4 120.882 1.50 -75E C1 C H14 119.664 1.50 -75E C4 C H14 119.454 1.50 -75E C2 N C3 123.374 1.50 -75E C2 N H13 117.370 1.73 -75E C3 N H13 119.256 2.19 +75E C2 C1 C 120.943 1.50 +75E C2 C1 H1 119.213 2.55 +75E C C1 H1 119.844 1.50 +75E O C2 C1 125.045 1.50 +75E O C2 N 119.065 1.50 +75E C1 C2 N 115.890 1.50 +75E N C3 C4 119.087 3.00 +75E N C3 H2 119.936 3.00 +75E C4 C3 H2 120.977 1.50 +75E C6 C7 S 112.040 1.50 +75E C6 C7 H3 124.344 1.50 +75E S C7 H3 123.615 1.50 +75E C5 C8 C9 128.499 3.00 +75E C5 C8 S 110.391 1.50 +75E C9 C8 S 121.110 3.00 +75E N2 C9 C8 117.116 3.00 +75E N2 C9 C10 120.615 1.50 +75E C8 C9 C10 122.269 3.00 +75E C9 C10 C11 120.195 1.50 +75E C9 C10 H4 119.749 3.00 +75E C11 C10 H4 120.056 1.50 +75E N1 C11 C10 119.628 3.00 +75E N1 C11 N5 117.467 3.00 +75E C10 C11 N5 122.905 3.00 +75E C13 C12 N2 131.398 3.00 +75E C13 C12 N1 107.633 1.50 +75E N2 C12 N1 120.969 3.00 +75E C15 C13 C14 127.013 3.00 +75E C15 C13 C12 125.493 3.00 +75E C14 C13 C12 107.494 3.00 +75E C13 C14 N3 109.593 3.00 +75E C13 C14 H5 125.526 3.00 +75E N3 C14 H5 124.881 1.50 +75E N4 C15 C13 180.000 3.00 +75E N5 C16 C18 118.740 1.50 +75E N5 C16 C17 118.740 1.50 +75E N5 C16 H6 116.163 1.50 +75E C18 C16 C17 60.087 1.50 +75E C18 C16 H6 115.878 1.50 +75E C17 C16 H6 115.878 1.50 +75E C14 N3 N1 106.359 3.00 +75E C12 N1 N3 108.921 2.28 +75E C12 N1 C11 120.538 3.00 +75E N3 N1 C11 130.541 3.00 +75E C11 N5 C16 121.445 3.00 +75E C11 N5 H7 118.781 3.00 +75E C16 N5 H7 119.774 1.67 +75E C16 C18 C17 59.865 1.50 +75E C16 C18 H8 117.775 1.50 +75E C16 C18 H9 117.775 1.50 +75E C17 C18 H8 117.837 1.50 +75E C17 C18 H9 117.837 1.50 +75E H8 C18 H9 114.989 1.50 +75E C16 C17 C18 59.865 1.50 +75E C16 C17 H10 117.775 1.50 +75E C16 C17 H11 117.775 1.50 +75E C18 C17 H10 117.837 1.50 +75E C18 C17 H11 117.837 1.50 +75E H10 C17 H11 114.989 1.50 +75E C12 N2 C9 118.056 3.00 +75E C8 S C7 95.661 1.50 +75E C5 C6 C7 112.848 1.50 +75E C5 C6 H12 124.384 1.74 +75E C7 C6 H12 122.768 1.50 +75E C4 C5 C8 127.353 3.00 +75E C4 C5 C6 123.588 3.00 +75E C8 C5 C6 109.059 3.00 +75E C C4 C3 119.782 2.74 +75E C C4 C5 120.154 1.66 +75E C3 C4 C5 120.064 2.12 +75E C1 C C4 120.902 1.50 +75E C1 C H14 119.671 1.50 +75E C4 C H14 119.428 1.50 +75E C2 N C3 123.396 1.50 +75E C2 N H13 117.192 3.00 +75E C3 N H13 119.412 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -210,34 +258,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -75E const_18 C C1 C2 O 180.000 10.0 2 -75E const_53 H14 C C1 C2 180.000 10.0 2 -75E const_13 C13 C14 N3 N1 0.000 10.0 2 -75E sp2_sp3_4 H7 N5 C16 C17 180.000 10.0 6 -75E sp3_sp3_1 N5 C16 C18 C17 60.000 10.0 3 -75E sp3_sp3_25 H6 C16 C17 C18 -60.000 10.0 3 -75E const_15 C12 N1 N3 C14 0.000 10.0 2 -75E const_25 C4 C3 N C2 0.000 10.0 2 -75E const_45 C6 C5 C8 S 0.000 10.0 2 -75E sp2_sp2_15 C3 C4 C5 C8 0.000 5.0 2 -75E const_35 H14 C C4 C3 180.000 10.0 2 -75E const_31 H2 C3 C4 C 180.000 10.0 2 -75E const_27 H2 C3 N C2 180.000 10.0 2 -75E sp3_sp3_20 C18 C16 C17 H10 -60.000 10.0 3 -75E const_39 H12 C6 C7 S 180.000 10.0 2 -75E other_tor_1 N4 C15 C13 C14 90.000 10.0 1 -75E const_50 C9 C8 S C7 180.000 10.0 2 -75E sp2_sp2_20 S C8 C9 N2 180.000 5.0 2 -75E sp2_sp2_2 C8 C9 N2 C12 180.000 5.0 2 -75E sp2_sp2_23 H4 C10 C9 N2 180.000 5.0 2 -75E sp2_sp2_10 C9 C10 C11 N5 180.000 5.0 2 -75E sp2_sp2_7 N5 C11 N1 C12 180.000 5.0 2 -75E sp2_sp2_27 C10 C11 N5 C16 0.000 5.0 2 -75E const_sp2_sp2_1 C13 C12 N1 N3 0.000 5.0 2 -75E sp2_sp2_4 C13 C12 N2 C9 180.000 5.0 2 -75E const_sp2_sp2_8 N2 C12 C13 C15 0.000 5.0 2 -75E const_11 C15 C13 C14 N3 180.000 10.0 2 -75E const_51 C4 C C1 C2 0.000 10.0 2 +75E const_0 C C1 C2 O 180.000 0.0 1 +75E const_1 C4 C C1 C2 0.000 0.0 1 +75E const_2 C13 C14 N3 N1 0.000 0.0 1 +75E sp2_sp3_1 C11 N5 C16 C18 120.000 20.0 6 +75E sp3_sp3_1 N5 C16 C18 C17 60.000 10.0 3 +75E sp3_sp3_2 N5 C16 C17 H10 180.000 10.0 3 +75E const_3 C12 N1 N3 C14 0.000 0.0 1 +75E const_4 O C2 N C3 180.000 0.0 1 +75E const_5 C4 C5 C6 C7 180.000 0.0 1 +75E sp2_sp2_1 C C4 C5 C8 180.000 5.0 2 +75E const_6 C1 C C4 C3 0.000 0.0 1 +75E const_7 N C3 C4 C 0.000 0.0 1 +75E const_8 C4 C3 N C2 0.000 0.0 1 +75E const_9 C6 C7 S C8 0.000 0.0 1 +75E const_10 C5 C6 C7 S 0.000 0.0 1 +75E const_11 C5 C8 S C7 0.000 0.0 1 +75E const_12 C4 C5 C8 C9 0.000 0.0 1 +75E sp2_sp2_2 C5 C8 C9 N2 0.000 5.0 2 +75E sp2_sp2_3 C8 C9 N2 C12 180.000 5.0 1 +75E sp2_sp2_4 C11 C10 C9 N2 0.000 5.0 1 +75E sp2_sp2_5 C9 C10 C11 N5 180.000 5.0 1 +75E sp2_sp2_6 N5 C11 N1 C12 180.000 5.0 1 +75E sp2_sp2_7 N1 C11 N5 C16 180.000 5.0 2 +75E const_13 C13 C12 N1 N3 0.000 0.0 1 +75E sp2_sp2_8 C13 C12 N2 C9 180.000 5.0 1 +75E const_14 N2 C12 C13 C15 0.000 0.0 1 +75E const_15 C15 C13 C14 N3 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -246,70 +294,111 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -75E chir_1 C16 N5 C18 C17 both +75E chir_1 C16 N5 C18 C17 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -75E plan-1 C10 0.020 -75E plan-1 C11 0.020 -75E plan-1 C12 0.020 -75E plan-1 C13 0.020 -75E plan-1 C14 0.020 -75E plan-1 C15 0.020 -75E plan-1 C8 0.020 -75E plan-1 C9 0.020 -75E plan-1 H4 0.020 -75E plan-1 H5 0.020 -75E plan-1 N1 0.020 -75E plan-1 N2 0.020 -75E plan-1 N3 0.020 -75E plan-1 N5 0.020 -75E plan-2 C 0.020 -75E plan-2 C1 0.020 -75E plan-2 C2 0.020 -75E plan-2 C3 0.020 -75E plan-2 C4 0.020 -75E plan-2 C5 0.020 -75E plan-2 H1 0.020 -75E plan-2 H13 0.020 -75E plan-2 H14 0.020 -75E plan-2 H2 0.020 -75E plan-2 N 0.020 -75E plan-2 O 0.020 -75E plan-3 C4 0.020 -75E plan-3 C5 0.020 -75E plan-3 C6 0.020 -75E plan-3 C7 0.020 -75E plan-3 C8 0.020 -75E plan-3 C9 0.020 -75E plan-3 H12 0.020 -75E plan-3 H3 0.020 -75E plan-3 S 0.020 -75E plan-4 C11 0.020 -75E plan-4 C16 0.020 -75E plan-4 H7 0.020 -75E plan-4 N5 0.020 +75E plan-1 C 0.020 +75E plan-1 C1 0.020 +75E plan-1 C2 0.020 +75E plan-1 C3 0.020 +75E plan-1 C4 0.020 +75E plan-1 C5 0.020 +75E plan-1 H1 0.020 +75E plan-1 H13 0.020 +75E plan-1 H14 0.020 +75E plan-1 H2 0.020 +75E plan-1 N 0.020 +75E plan-1 O 0.020 +75E plan-2 C11 0.020 +75E plan-2 C12 0.020 +75E plan-2 C13 0.020 +75E plan-2 C14 0.020 +75E plan-2 C15 0.020 +75E plan-2 H5 0.020 +75E plan-2 N1 0.020 +75E plan-2 N2 0.020 +75E plan-2 N3 0.020 +75E plan-3 C4 0.020 +75E plan-3 C5 0.020 +75E plan-3 C6 0.020 +75E plan-3 C7 0.020 +75E plan-3 C8 0.020 +75E plan-3 C9 0.020 +75E plan-3 H12 0.020 +75E plan-3 H3 0.020 +75E plan-3 S 0.020 +75E plan-4 C10 0.020 +75E plan-4 C8 0.020 +75E plan-4 C9 0.020 +75E plan-4 N2 0.020 +75E plan-5 C10 0.020 +75E plan-5 C11 0.020 +75E plan-5 C9 0.020 +75E plan-5 H4 0.020 +75E plan-6 C10 0.020 +75E plan-6 C11 0.020 +75E plan-6 N1 0.020 +75E plan-6 N5 0.020 +75E plan-7 C11 0.020 +75E plan-7 C16 0.020 +75E plan-7 H7 0.020 +75E plan-7 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +75E ring-1 C1 YES +75E ring-1 C2 YES +75E ring-1 C3 YES +75E ring-1 C4 YES +75E ring-1 C YES +75E ring-1 N YES +75E ring-2 C12 YES +75E ring-2 C13 YES +75E ring-2 C14 YES +75E ring-2 N3 YES +75E ring-2 N1 YES +75E ring-3 C16 NO +75E ring-3 C18 NO +75E ring-3 C17 NO +75E ring-4 C9 NO +75E ring-4 C10 NO +75E ring-4 C11 NO +75E ring-4 C12 NO +75E ring-4 N1 NO +75E ring-4 N2 NO +75E ring-5 C7 YES +75E ring-5 C8 YES +75E ring-5 S YES +75E ring-5 C6 YES +75E ring-5 C5 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -75E SMILES ACDLabs 12.01 C1=CC(=CNC1=O)c2c(scc2)c4cc(NC3CC3)n5c(n4)c(cn5)C#N -75E InChI InChI 1.03 InChI=1S/C19H14N6OS/c20-8-12-10-22-25-16(23-13-2-3-13)7-15(24-19(12)25)18-14(5-6-27-18)11-1-4-17(26)21-9-11/h1,4-7,9-10,13,23H,2-3H2,(H,21,26) -75E InChIKey InChI 1.03 LYVQDPRPJDDETN-UHFFFAOYSA-N -75E SMILES_CANONICAL CACTVS 3.385 O=C1NC=C(C=C1)c2ccsc2c3cc(NC4CC4)n5ncc(C#N)c5n3 -75E SMILES CACTVS 3.385 O=C1NC=C(C=C1)c2ccsc2c3cc(NC4CC4)n5ncc(C#N)c5n3 -75E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 c1csc(c1C2=CNC(=O)C=C2)c3cc(n4c(n3)c(cn4)C#N)NC5CC5 -75E SMILES "OpenEye OEToolkits" 2.0.5 c1csc(c1C2=CNC(=O)C=C2)c3cc(n4c(n3)c(cn4)C#N)NC5CC5 +75E SMILES ACDLabs 12.01 "C1=CC(=CNC1=O)c2c(scc2)c4cc(NC3CC3)n5c(n4)c(cn5)C#N" +75E InChI InChI 1.03 "InChI=1S/C19H14N6OS/c20-8-12-10-22-25-16(23-13-2-3-13)7-15(24-19(12)25)18-14(5-6-27-18)11-1-4-17(26)21-9-11/h1,4-7,9-10,13,23H,2-3H2,(H,21,26)" +75E InChIKey InChI 1.03 LYVQDPRPJDDETN-UHFFFAOYSA-N +75E SMILES_CANONICAL CACTVS 3.385 "O=C1NC=C(C=C1)c2ccsc2c3cc(NC4CC4)n5ncc(C#N)c5n3" +75E SMILES CACTVS 3.385 "O=C1NC=C(C=C1)c2ccsc2c3cc(NC4CC4)n5ncc(C#N)c5n3" +75E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1csc(c1C2=CNC(=O)C=C2)c3cc(n4c(n3)c(cn4)C#N)NC5CC5" +75E SMILES "OpenEye OEToolkits" 2.0.5 "c1csc(c1C2=CNC(=O)C=C2)c3cc(n4c(n3)c(cn4)C#N)NC5CC5" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -75E acedrg 243 "dictionary generator" -75E acedrg_database 11 "data source" -75E rdkit 2017.03.2 "Chemoinformatics tool" -75E refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +75E acedrg 326 "dictionary generator" +75E acedrg_database 12 "data source" +75E rdkit 2023.03.3 "Chemoinformatics tool" +75E servalcat 0.4.120 'optimization tool' diff --git a/7/75J.cif b/7/75J.cif index e6b872019..22f621a67 100644 --- a/7/75J.cif +++ b/7/75J.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,147 +7,211 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -75J 75J 2-({2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-4-oxo-3,4-dihydro-5H-imidazo[2,1-b]purin-5-yl}methyl)benzonitrile NON-POLYMER 57 33 . -# +75J 75J "2-({2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-4-oxo-3,4-dihydro-5H-imidazo[2,1-b]purin-5-yl}methyl)benzonitrile" NON-POLYMER 57 33 . + data_comp_75J -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -75J C1 C CR16 0 34.666 50.475 45.054 -75J C2 C CR16 0 35.703 49.939 45.787 -75J C3 C CR16 0 34.520 50.155 43.720 -75J C4 C CR16 0 35.419 49.291 43.107 -75J C5 C CR6 0 36.476 48.732 43.816 -75J C6 C CR6 0 36.617 49.069 45.190 -75J C11 C CR56 0 39.813 49.796 40.167 -75J C12 C CR56 0 38.745 49.040 39.759 -75J C13 C CR6 0 37.919 48.354 40.700 -75J N15 N NRD5 0 39.792 49.499 43.668 -75J C16 C CR15 0 40.880 50.317 43.491 -75J C17 C CR15 0 41.087 50.575 42.186 -75J C21 C CH2 0 37.719 48.445 37.529 -75J C23 C CH2 0 39.246 50.591 35.590 -75J C24 C CH1 0 39.479 52.001 34.999 -75J C26 C CH2 0 41.844 51.890 35.845 -75J C27 C CH2 0 41.563 50.483 36.338 -75J C7 C CH2 0 37.428 47.796 43.100 -75J N8 N NR6 0 38.245 48.481 42.073 -75J C9 C CR56 0 39.322 49.248 42.461 -75J N10 N NR5 0 40.093 49.894 41.516 -75J O14 O O 0 36.950 47.666 40.382 -75J N18 N NRD5 0 40.454 50.356 39.114 -75J C19 C CR5 0 39.804 49.923 38.015 -75J N20 N NT 0 38.697 49.145 38.366 -75J N22 N NR6 0 40.151 50.341 36.720 -75J C25 C CH2 0 40.949 52.239 34.659 -75J N28 N NT2 0 38.638 52.231 33.816 -75J C29 C CSP 0 36.442 49.163 37.491 -75J C30 C CSP 0 35.244 49.673 37.423 -75J C31 C CH3 0 33.955 50.173 36.869 -75J C32 C CSP 0 37.687 48.531 45.992 -75J N33 N NSP 0 38.532 48.080 46.629 -75J H1 H H 0 34.054 51.062 45.468 -75J H2 H H 0 35.795 50.162 46.697 -75J H3 H H 0 33.808 50.525 43.222 -75J H4 H H 0 35.312 49.078 42.195 -75J H5 H H 0 41.415 50.655 44.203 -75J H6 H H 0 41.768 51.109 41.802 -75J H7 H H 0 37.573 47.549 37.884 -75J H8 H H 0 38.067 48.351 36.624 -75J H9 H H 0 38.318 50.527 35.886 -75J H10 H H 0 39.392 49.916 34.894 -75J H11 H H 0 39.224 52.664 35.686 -75J H12 H H 0 42.790 51.961 35.576 -75J H13 H H 0 41.685 52.532 36.577 -75J H14 H H 0 42.139 50.282 37.095 -75J H15 H H 0 41.769 49.847 35.631 -75J H16 H H 0 36.908 47.079 42.689 -75J H17 H H 0 38.025 47.378 43.748 -75J H18 H H 0 41.080 53.186 34.413 -75J H19 H H 0 41.199 51.684 33.882 -75J H20 H H 0 37.780 52.131 34.029 -75J H21 H H 0 38.761 53.057 33.511 -75J H23 H H 0 34.133 50.732 36.077 -75J H24 H H 0 33.489 50.698 37.548 -75J H25 H H 0 33.392 49.417 36.617 +75J C1 C1 C CR16 0 34.738 50.806 44.629 +75J C2 C2 C CR16 0 35.697 50.261 45.456 +75J C3 C3 C CR16 0 34.618 50.370 43.333 +75J C4 C4 C CR16 0 35.459 49.381 42.853 +75J C5 C5 C CR6 0 36.433 48.810 43.654 +75J C6 C6 C CR6 0 36.549 49.264 44.976 +75J C11 C7 C CR56 0 39.827 49.556 40.071 +75J C12 C8 C CR56 0 38.765 48.799 39.607 +75J C13 C9 C CR6 0 37.966 48.059 40.586 +75J N15 N1 N N20 0 39.876 49.216 43.614 +75J C16 C10 C CR15 0 41.002 49.997 43.394 +75J C17 C11 C CR15 0 41.167 50.248 42.079 +75J C21 C12 C CH2 0 37.729 48.273 37.404 +75J C23 C13 C CH2 0 39.313 50.737 35.565 +75J C24 C14 C CH1 0 39.547 52.219 35.150 +75J C26 C15 C CH2 0 41.932 51.961 35.994 +75J C27 C16 C CH2 0 41.643 50.513 36.352 +75J C7 C17 C CH2 0 37.323 47.734 43.058 +75J N8 N2 N NH0 0 38.219 48.269 41.979 +75J C9 C18 C CR56 0 39.339 48.991 42.368 +75J N10 N3 N NH0 0 40.133 49.609 41.417 +75J O14 O1 O O 0 37.042 47.319 40.255 +75J N18 N4 N N20 0 40.426 50.153 39.040 +75J C19 C19 C CR5 0 39.797 49.760 37.892 +75J N20 N5 N NH0 0 38.713 48.963 38.237 +75J N22 N6 N NH0 0 40.210 50.325 36.659 +75J C25 C20 C CH2 0 41.026 52.465 34.870 +75J N28 N7 N N32 0 38.732 52.608 33.999 +75J C29 C21 C CSP 0 36.396 48.873 37.505 +75J C30 C22 C CSP 0 35.310 49.356 37.599 +75J C31 C23 C CH3 0 33.974 49.948 37.720 +75J C32 C24 C CSP 0 37.541 48.715 45.868 +75J N33 N8 N NSP 0 38.327 48.280 46.575 +75J H1 H1 H H 0 34.163 51.481 44.957 +75J H2 H2 H H 0 35.777 50.562 46.345 +75J H3 H3 H H 0 33.961 50.744 42.768 +75J H4 H4 H H 0 35.370 49.088 41.960 +75J H5 H5 H H 0 41.570 50.308 44.081 +75J H6 H6 H H 0 41.843 50.743 41.668 +75J H7 H7 H H 0 38.021 48.292 36.469 +75J H8 H8 H H 0 37.678 47.334 37.684 +75J H9 H9 H H 0 39.454 50.151 34.786 +75J H10 H10 H H 0 38.382 50.635 35.852 +75J H11 H11 H H 0 39.282 52.796 35.915 +75J H12 H12 H H 0 41.805 52.525 36.793 +75J H13 H13 H H 0 42.873 52.044 35.713 +75J H14 H14 H H 0 42.187 50.256 37.121 +75J H15 H15 H H 0 41.895 49.935 35.604 +75J H16 H16 H H 0 37.879 47.328 43.762 +75J H17 H17 H H 0 36.753 47.021 42.687 +75J H18 H18 H H 0 41.171 53.430 34.747 +75J H19 H19 H H 0 41.273 52.018 34.028 +75J H20 H20 H H 0 37.872 52.451 34.156 +75J H21 H21 H H 0 38.810 53.479 33.841 +75J H23 H23 H H 0 33.299 49.284 37.503 +75J H24 H24 H H 0 33.889 50.698 37.111 +75J H25 H25 H H 0 33.834 50.258 38.630 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +75J C1 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +75J C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +75J C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +75J C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +75J C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN[6]HH){1|C<3>,2|H<1>} +75J C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +75J C11 C[5a,6](N[5a,6]C[5a,6]C[5a])(C[5a,6]N[5a]C[6])(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<1>,2|N<3>} +75J C12 C[5a,6](C[5a,6]N[5a,6]N[5a])(N[5a]C[5a]C)(C[6]N[6]O){1|C<4>,1|N<3>,2|C<3>} +75J C13 C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[5a,6]C)(O){1|C<3>,1|C<4>,1|N<3>,2|N<2>} +75J N15 N[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>} +75J C16 C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|N<3>} +75J C17 C[5a](N[5a,6]C[5a,6]2)(C[5a]N[5a]H)(H){1|C<3>,1|N<2>,1|N<3>} +75J C21 C(N[5a]C[5a,6]C[5a])(CC)(H)2 +75J C23 C[6](N[6]C[5a]C[6])(C[6]C[6]HN)(H)2{1|C<4>,1|N<2>,1|N<3>,4|H<1>} +75J C24 C[6](C[6]C[6]HH)(C[6]N[6]HH)(NHH)(H){1|C<3>,1|C<4>,2|H<1>} +75J C26 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>} +75J C27 C[6](N[6]C[5a]C[6])(C[6]C[6]HH)(H)2{1|C<4>,1|N<2>,1|N<3>,4|H<1>} +75J C7 C(N[6]C[5a,6]C[6])(C[6a]C[6a]2)(H)2 +75J N8 N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[5a,6]O)(CC[6a]HH){1|N<3>,3|C<3>} +75J C9 C[5a,6](N[5a,6]C[5a,6]C[5a])(N[5a]C[5a])(N[6]C[6]C){1|C<3>,1|N<2>,1|O<1>,2|H<1>} +75J N10 N[5a,6](C[5a,6]C[5a,6]N[5a])(C[5a,6]N[5a]N[6])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +75J O14 O(C[6]C[5a,6]N[6]) +75J N18 N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]N[5a]N[6]){3|C<3>,3|C<4>} +75J C19 C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(N[6]C[6]2){1|C<3>,1|N<3>,2|C<4>,4|H<1>} +75J N20 N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]N[6])(CCHH){1|O<1>,2|C<4>,2|N<3>} +75J N22 N[6](C[5a]N[5a]2)(C[6]C[6]HH)2{1|N<3>,2|C<3>,2|C<4>,3|H<1>} +75J C25 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|N<3>,4|H<1>} +75J N28 N(C[6]C[6]2H)(H)2 +75J C29 C(CN[5a]HH)(CC) +75J C30 C(CH3)(CC) +75J C31 C(CC)(H)3 +75J C32 C(C[6a]C[6a]2)(N) +75J N33 N(CC[6a]) +75J H1 H(C[6a]C[6a]2) +75J H2 H(C[6a]C[6a]2) +75J H3 H(C[6a]C[6a]2) +75J H4 H(C[6a]C[6a]2) +75J H5 H(C[5a]C[5a]N[5a]) +75J H6 H(C[5a]N[5a,6]C[5a]) +75J H7 H(CN[5a]CH) +75J H8 H(CN[5a]CH) +75J H9 H(C[6]C[6]N[6]H) +75J H10 H(C[6]C[6]N[6]H) +75J H11 H(C[6]C[6]2N) +75J H12 H(C[6]C[6]2H) +75J H13 H(C[6]C[6]2H) +75J H14 H(C[6]C[6]N[6]H) +75J H15 H(C[6]C[6]N[6]H) +75J H16 H(CC[6a]N[6]H) +75J H17 H(CC[6a]N[6]H) +75J H18 H(C[6]C[6]2H) +75J H19 H(C[6]C[6]2H) +75J H20 H(NC[6]H) +75J H21 H(NC[6]H) +75J H23 H(CCHH) +75J H24 H(CCHH) +75J H25 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -75J C24 N28 SINGLE n 1.470 0.0107 1.470 0.0107 -75J C24 C25 SINGLE n 1.527 0.0100 1.527 0.0100 -75J C26 C25 SINGLE n 1.526 0.0100 1.526 0.0100 -75J C23 C24 SINGLE n 1.538 0.0178 1.538 0.0178 -75J C23 N22 SINGLE n 1.464 0.0109 1.464 0.0109 -75J C26 C27 SINGLE n 1.516 0.0100 1.516 0.0100 -75J C27 N22 SINGLE n 1.464 0.0109 1.464 0.0109 -75J C30 C31 SINGLE n 1.466 0.0138 1.466 0.0138 -75J C19 N22 SINGLE n 1.374 0.0200 1.374 0.0200 -75J C29 C30 TRIPLE n 1.262 0.0200 1.262 0.0200 -75J C21 C29 SINGLE n 1.465 0.0100 1.465 0.0100 -75J C21 N20 SINGLE n 1.462 0.0102 1.462 0.0102 -75J C19 N20 SINGLE y 1.379 0.0173 1.379 0.0173 -75J N18 C19 DOUBLE y 1.345 0.0200 1.345 0.0200 -75J C12 N20 SINGLE y 1.394 0.0100 1.394 0.0100 -75J C11 N18 SINGLE y 1.355 0.0100 1.355 0.0100 -75J C11 C12 DOUBLE y 1.368 0.0100 1.368 0.0100 -75J C12 C13 SINGLE y 1.419 0.0100 1.419 0.0100 -75J C11 N10 SINGLE y 1.380 0.0146 1.380 0.0146 -75J C13 O14 DOUBLE n 1.229 0.0100 1.229 0.0100 -75J C13 N8 SINGLE y 1.404 0.0100 1.404 0.0100 -75J C17 N10 SINGLE y 1.380 0.0147 1.380 0.0147 -75J C9 N10 SINGLE y 1.380 0.0146 1.380 0.0146 -75J C16 C17 DOUBLE y 1.346 0.0100 1.346 0.0100 -75J N8 C9 SINGLE y 1.373 0.0100 1.373 0.0100 -75J C7 N8 SINGLE n 1.475 0.0100 1.475 0.0100 -75J N15 C9 DOUBLE y 1.318 0.0100 1.318 0.0100 -75J C3 C4 SINGLE y 1.387 0.0100 1.387 0.0100 -75J C4 C5 DOUBLE y 1.386 0.0100 1.386 0.0100 -75J C5 C7 SINGLE n 1.511 0.0100 1.511 0.0100 -75J N15 C16 SINGLE y 1.372 0.0131 1.372 0.0131 -75J C1 C3 DOUBLE y 1.376 0.0124 1.376 0.0124 -75J C5 C6 SINGLE y 1.402 0.0148 1.402 0.0148 -75J C1 C2 SINGLE y 1.375 0.0100 1.375 0.0100 -75J C2 C6 DOUBLE y 1.392 0.0100 1.392 0.0100 -75J C6 C32 SINGLE n 1.440 0.0102 1.440 0.0102 -75J C32 N33 TRIPLE n 1.149 0.0200 1.149 0.0200 -75J C1 H1 SINGLE n 1.082 0.0130 0.944 0.0150 -75J C2 H2 SINGLE n 1.082 0.0130 0.941 0.0168 -75J C3 H3 SINGLE n 1.082 0.0130 0.944 0.0175 -75J C4 H4 SINGLE n 1.082 0.0130 0.943 0.0173 -75J C16 H5 SINGLE n 1.082 0.0130 0.953 0.0105 -75J C17 H6 SINGLE n 1.082 0.0130 0.947 0.0124 -75J C21 H7 SINGLE n 1.089 0.0100 0.975 0.0100 -75J C21 H8 SINGLE n 1.089 0.0100 0.975 0.0100 -75J C23 H9 SINGLE n 1.089 0.0100 0.981 0.0161 -75J C23 H10 SINGLE n 1.089 0.0100 0.981 0.0161 -75J C24 H11 SINGLE n 1.089 0.0100 0.988 0.0199 -75J C26 H12 SINGLE n 1.089 0.0100 0.987 0.0100 -75J C26 H13 SINGLE n 1.089 0.0100 0.987 0.0100 -75J C27 H14 SINGLE n 1.089 0.0100 0.973 0.0104 -75J C27 H15 SINGLE n 1.089 0.0100 0.973 0.0104 -75J C7 H16 SINGLE n 1.089 0.0100 0.977 0.0101 -75J C7 H17 SINGLE n 1.089 0.0100 0.977 0.0101 -75J C25 H18 SINGLE n 1.089 0.0100 0.987 0.0100 -75J C25 H19 SINGLE n 1.089 0.0100 0.987 0.0100 -75J N28 H20 SINGLE n 1.036 0.0160 0.889 0.0200 -75J N28 H21 SINGLE n 1.036 0.0160 0.889 0.0200 -75J C31 H23 SINGLE n 1.089 0.0100 0.971 0.0200 -75J C31 H24 SINGLE n 1.089 0.0100 0.971 0.0200 -75J C31 H25 SINGLE n 1.089 0.0100 0.971 0.0200 +75J C24 N28 SINGLE n 1.459 0.0113 1.459 0.0113 +75J C24 C25 SINGLE n 1.518 0.0100 1.518 0.0100 +75J C26 C25 SINGLE n 1.517 0.0136 1.517 0.0136 +75J C23 C24 SINGLE n 1.538 0.0174 1.538 0.0174 +75J C23 N22 SINGLE n 1.464 0.0100 1.464 0.0100 +75J C26 C27 SINGLE n 1.510 0.0129 1.510 0.0129 +75J C27 N22 SINGLE n 1.467 0.0100 1.467 0.0100 +75J C30 C31 SINGLE n 1.466 0.0200 1.466 0.0200 +75J C19 N22 SINGLE n 1.372 0.0200 1.372 0.0200 +75J C29 C30 TRIPLE n 1.193 0.0200 1.193 0.0200 +75J C21 C29 SINGLE n 1.465 0.0100 1.465 0.0100 +75J C21 N20 SINGLE n 1.458 0.0100 1.458 0.0100 +75J C19 N20 SINGLE y 1.374 0.0133 1.374 0.0133 +75J N18 C19 DOUBLE y 1.358 0.0200 1.358 0.0200 +75J C12 N20 SINGLE y 1.376 0.0109 1.376 0.0109 +75J C11 N18 SINGLE y 1.342 0.0200 1.342 0.0200 +75J C11 C12 DOUBLE y 1.385 0.0200 1.385 0.0200 +75J C12 C13 SINGLE n 1.454 0.0142 1.454 0.0142 +75J C11 N10 SINGLE n 1.380 0.0126 1.380 0.0126 +75J C13 O14 DOUBLE n 1.224 0.0151 1.224 0.0151 +75J C13 N8 SINGLE n 1.398 0.0200 1.398 0.0200 +75J C17 N10 SINGLE y 1.382 0.0115 1.382 0.0115 +75J C9 N10 SINGLE y 1.384 0.0135 1.384 0.0135 +75J C16 C17 DOUBLE y 1.348 0.0100 1.348 0.0100 +75J N8 C9 SINGLE n 1.378 0.0160 1.378 0.0160 +75J C7 N8 SINGLE n 1.489 0.0141 1.489 0.0141 +75J N15 C9 DOUBLE y 1.375 0.0189 1.375 0.0189 +75J C3 C4 SINGLE y 1.385 0.0100 1.385 0.0100 +75J C4 C5 DOUBLE y 1.383 0.0100 1.383 0.0100 +75J C5 C7 SINGLE n 1.512 0.0126 1.512 0.0126 +75J N15 C16 SINGLE y 1.389 0.0100 1.389 0.0100 +75J C1 C3 DOUBLE y 1.376 0.0151 1.376 0.0151 +75J C5 C6 SINGLE y 1.397 0.0100 1.397 0.0100 +75J C1 C2 SINGLE y 1.379 0.0100 1.379 0.0100 +75J C2 C6 DOUBLE y 1.396 0.0100 1.396 0.0100 +75J C6 C32 SINGLE n 1.442 0.0100 1.442 0.0100 +75J C32 N33 TRIPLE n 1.143 0.0104 1.143 0.0104 +75J C1 H1 SINGLE n 1.085 0.0150 0.945 0.0183 +75J C2 H2 SINGLE n 1.085 0.0150 0.943 0.0163 +75J C3 H3 SINGLE n 1.085 0.0150 0.944 0.0180 +75J C4 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +75J C16 H5 SINGLE n 1.085 0.0150 0.944 0.0200 +75J C17 H6 SINGLE n 1.085 0.0150 0.933 0.0135 +75J C21 H7 SINGLE n 1.092 0.0100 0.981 0.0114 +75J C21 H8 SINGLE n 1.092 0.0100 0.981 0.0114 +75J C23 H9 SINGLE n 1.092 0.0100 0.983 0.0160 +75J C23 H10 SINGLE n 1.092 0.0100 0.983 0.0160 +75J C24 H11 SINGLE n 1.092 0.0100 0.994 0.0100 +75J C26 H12 SINGLE n 1.092 0.0100 0.986 0.0100 +75J C26 H13 SINGLE n 1.092 0.0100 0.986 0.0100 +75J C27 H14 SINGLE n 1.092 0.0100 0.977 0.0104 +75J C27 H15 SINGLE n 1.092 0.0100 0.977 0.0104 +75J C7 H16 SINGLE n 1.092 0.0100 0.986 0.0100 +75J C7 H17 SINGLE n 1.092 0.0100 0.986 0.0100 +75J C25 H18 SINGLE n 1.092 0.0100 0.984 0.0109 +75J C25 H19 SINGLE n 1.092 0.0100 0.984 0.0109 +75J N28 H20 SINGLE n 1.018 0.0520 0.886 0.0200 +75J N28 H21 SINGLE n 1.018 0.0520 0.886 0.0200 +75J C31 H23 SINGLE n 1.092 0.0100 0.971 0.0200 +75J C31 H24 SINGLE n 1.092 0.0100 0.971 0.0200 +75J C31 H25 SINGLE n 1.092 0.0100 0.971 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -156,113 +219,114 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -75J C3 C1 C2 120.228 1.50 -75J C3 C1 H1 119.931 1.50 -75J C2 C1 H1 119.841 1.50 -75J C1 C2 C6 120.027 1.50 -75J C1 C2 H2 119.921 1.50 -75J C6 C2 H2 120.053 1.50 -75J C4 C3 C1 120.228 1.50 -75J C4 C3 H3 119.841 1.50 -75J C1 C3 H3 119.931 1.50 -75J C3 C4 C5 120.986 1.50 -75J C3 C4 H4 119.684 1.50 -75J C5 C4 H4 119.331 1.50 -75J C4 C5 C7 120.490 1.64 -75J C4 C5 C6 118.631 1.50 -75J C7 C5 C6 120.879 1.50 -75J C5 C6 C2 119.900 1.50 -75J C5 C6 C32 120.164 1.54 -75J C2 C6 C32 119.936 1.50 -75J N18 C11 C12 111.067 1.50 -75J N18 C11 N10 129.664 1.50 -75J C12 C11 N10 119.270 1.77 -75J N20 C12 C11 107.098 1.50 -75J N20 C12 C13 131.655 1.50 -75J C11 C12 C13 121.248 1.84 -75J C12 C13 O14 124.594 1.50 -75J C12 C13 N8 116.721 1.50 -75J O14 C13 N8 118.685 1.50 -75J C9 N15 C16 105.873 1.50 -75J C17 C16 N15 111.196 1.50 -75J C17 C16 H5 124.763 1.50 -75J N15 C16 H5 124.041 1.50 -75J N10 C17 C16 105.625 1.50 -75J N10 C17 H6 126.725 1.62 -75J C16 C17 H6 127.650 1.50 -75J C29 C21 N20 109.471 3.00 -75J C29 C21 H7 109.117 1.50 -75J C29 C21 H8 109.117 1.50 -75J N20 C21 H7 109.177 1.50 -75J N20 C21 H8 109.177 1.50 -75J H7 C21 H8 107.925 1.50 -75J C24 C23 N22 110.160 1.50 -75J C24 C23 H9 109.558 1.50 -75J C24 C23 H10 109.558 1.50 -75J N22 C23 H9 109.654 1.50 -75J N22 C23 H10 109.654 1.50 -75J H9 C23 H10 108.194 1.50 -75J N28 C24 C25 110.671 1.99 -75J N28 C24 C23 111.865 2.42 -75J N28 C24 H11 108.113 1.50 -75J C25 C24 C23 111.124 1.57 -75J C25 C24 H11 107.655 1.50 -75J C23 C24 H11 108.170 1.50 -75J C25 C26 C27 111.236 1.50 -75J C25 C26 H12 109.460 1.50 -75J C25 C26 H13 109.460 1.50 -75J C27 C26 H12 109.462 1.50 -75J C27 C26 H13 109.462 1.50 -75J H12 C26 H13 108.022 1.50 -75J C26 C27 N22 110.569 1.50 -75J C26 C27 H14 109.818 1.50 -75J C26 C27 H15 109.818 1.50 -75J N22 C27 H14 109.654 1.50 -75J N22 C27 H15 109.654 1.50 -75J H14 C27 H15 108.201 1.50 -75J N8 C7 C5 113.341 1.56 -75J N8 C7 H16 109.172 1.50 -75J N8 C7 H17 109.172 1.50 -75J C5 C7 H16 108.980 1.50 -75J C5 C7 H17 108.980 1.50 -75J H16 C7 H17 107.817 1.50 -75J C13 N8 C9 120.390 1.50 -75J C13 N8 C7 118.440 1.77 -75J C9 N8 C7 121.170 1.50 -75J N10 C9 N8 120.502 1.50 -75J N10 C9 N15 109.899 1.50 -75J N8 C9 N15 129.599 1.50 -75J C11 N10 C17 130.723 1.50 -75J C11 N10 C9 121.870 1.50 -75J C17 N10 C9 107.407 1.50 -75J C19 N18 C11 104.917 1.50 -75J N22 C19 N20 120.929 2.55 -75J N22 C19 N18 126.536 1.97 -75J N20 C19 N18 112.535 1.50 -75J C21 N20 C19 124.795 3.00 -75J C21 N20 C12 124.908 2.72 -75J C19 N20 C12 105.978 1.50 -75J C23 N22 C27 113.533 1.57 -75J C23 N22 C19 123.234 3.00 -75J C27 N22 C19 123.234 3.00 -75J C24 C25 C26 110.796 1.50 -75J C24 C25 H18 109.341 1.50 -75J C24 C25 H19 109.341 1.50 -75J C26 C25 H18 109.588 1.50 -75J C26 C25 H19 109.588 1.50 -75J H18 C25 H19 108.076 1.50 -75J C24 N28 H20 109.984 3.00 -75J C24 N28 H21 109.984 3.00 -75J H20 N28 H21 108.673 3.00 -75J C30 C29 C21 180.000 3.00 -75J C31 C30 C29 180.000 3.00 -75J C30 C31 H23 109.248 1.73 -75J C30 C31 H24 109.248 1.73 -75J C30 C31 H25 109.248 1.73 -75J H23 C31 H24 109.163 2.69 -75J H23 C31 H25 109.163 2.69 -75J H24 C31 H25 109.163 2.69 -75J C6 C32 N33 177.968 1.50 +75J C3 C1 C2 120.262 1.50 +75J C3 C1 H1 119.924 1.50 +75J C2 C1 H1 119.814 1.50 +75J C1 C2 C6 119.831 1.50 +75J C1 C2 H2 120.002 1.50 +75J C6 C2 H2 120.167 1.50 +75J C4 C3 C1 120.262 1.50 +75J C4 C3 H3 119.814 1.50 +75J C1 C3 H3 119.924 1.50 +75J C3 C4 C5 121.163 1.50 +75J C3 C4 H4 119.628 1.50 +75J C5 C4 H4 119.209 1.50 +75J C4 C5 C7 120.671 2.35 +75J C4 C5 C6 118.264 1.50 +75J C7 C5 C6 121.065 1.87 +75J C5 C6 C2 120.219 1.50 +75J C5 C6 C32 120.040 1.50 +75J C2 C6 C32 119.741 1.68 +75J N18 C11 C12 109.133 1.50 +75J N18 C11 N10 131.022 1.50 +75J C12 C11 N10 119.845 3.00 +75J N20 C12 C11 107.235 2.19 +75J N20 C12 C13 131.536 3.00 +75J C11 C12 C13 121.229 3.00 +75J C12 C13 O14 123.635 3.00 +75J C12 C13 N8 117.787 3.00 +75J O14 C13 N8 118.578 1.61 +75J C9 N15 C16 105.734 1.70 +75J C17 C16 N15 110.790 1.50 +75J C17 C16 H5 125.195 2.27 +75J N15 C16 H5 124.016 1.50 +75J N10 C17 C16 105.810 1.50 +75J N10 C17 H6 125.573 3.00 +75J C16 C17 H6 128.618 3.00 +75J C29 C21 N20 112.416 1.50 +75J C29 C21 H7 109.138 1.50 +75J C29 C21 H8 109.138 1.50 +75J N20 C21 H7 109.071 1.50 +75J N20 C21 H8 109.071 1.50 +75J H7 C21 H8 108.225 1.50 +75J C24 C23 N22 111.402 2.07 +75J C24 C23 H9 109.568 1.50 +75J C24 C23 H10 109.568 1.50 +75J N22 C23 H9 109.399 1.50 +75J N22 C23 H10 109.399 1.50 +75J H9 C23 H10 108.161 1.50 +75J N28 C24 C25 110.542 1.50 +75J N28 C24 C23 112.180 1.54 +75J N28 C24 H11 108.172 1.50 +75J C25 C24 C23 109.711 1.50 +75J C25 C24 H11 108.171 1.50 +75J C23 C24 H11 108.388 1.50 +75J C25 C26 C27 111.201 1.50 +75J C25 C26 H12 109.322 1.50 +75J C25 C26 H13 109.322 1.50 +75J C27 C26 H12 109.390 1.50 +75J C27 C26 H13 109.390 1.50 +75J H12 C26 H13 107.996 1.76 +75J C26 C27 N22 110.498 1.50 +75J C26 C27 H14 109.596 1.50 +75J C26 C27 H15 109.596 1.50 +75J N22 C27 H14 109.399 1.50 +75J N22 C27 H15 109.399 1.50 +75J H14 C27 H15 108.102 1.50 +75J N8 C7 C5 114.021 2.93 +75J N8 C7 H16 108.811 1.50 +75J N8 C7 H17 108.811 1.50 +75J C5 C7 H16 108.947 1.50 +75J C5 C7 H17 108.947 1.50 +75J H16 C7 H17 107.771 1.50 +75J C13 N8 C9 119.613 3.00 +75J C13 N8 C7 120.725 2.14 +75J C9 N8 C7 119.662 3.00 +75J N10 C9 N8 120.495 1.52 +75J N10 C9 N15 110.046 1.55 +75J N8 C9 N15 129.459 3.00 +75J C11 N10 C17 131.349 1.50 +75J C11 N10 C9 121.030 1.50 +75J C17 N10 C9 107.621 1.50 +75J C19 N18 C11 106.277 1.50 +75J N22 C19 N20 125.571 2.75 +75J N22 C19 N18 124.518 2.30 +75J N20 C19 N18 109.910 1.50 +75J C21 N20 C19 126.032 3.00 +75J C21 N20 C12 126.524 2.96 +75J C19 N20 C12 107.444 2.36 +75J C23 N22 C27 117.216 3.00 +75J C23 N22 C19 121.392 3.00 +75J C27 N22 C19 121.392 3.00 +75J C24 C25 C26 110.633 1.80 +75J C24 C25 H18 109.460 1.50 +75J C24 C25 H19 109.460 1.50 +75J C26 C25 H18 109.683 1.50 +75J C26 C25 H19 109.683 1.50 +75J H18 C25 H19 108.064 1.50 +75J C24 N28 H20 109.379 3.00 +75J C24 N28 H21 109.379 3.00 +75J H20 N28 H21 108.175 3.00 +75J C30 C29 C21 180.000 3.00 +75J C31 C30 C29 180.000 3.00 +75J C30 C31 H23 109.610 3.00 +75J C30 C31 H24 109.610 3.00 +75J C30 C31 H25 109.610 3.00 +75J H23 C31 H24 108.952 3.00 +75J H23 C31 H25 108.952 3.00 +75J H24 C31 H25 108.952 3.00 +75J C6 C32 N33 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -273,41 +337,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -75J const_69 C3 C1 C2 C6 0.000 10.0 2 -75J const_43 C2 C1 C3 C4 0.000 10.0 2 -75J const_39 N15 C16 C17 N10 0.000 10.0 2 -75J const_36 C16 C17 N10 C11 180.000 10.0 2 -75J sp2_sp3_14 C19 N20 C21 C29 -90.000 10.0 6 -75J sp3_sp3_46 C30 C29 C21 N20 180.000 10.0 3 -75J sp3_sp3_2 N22 C23 C24 N28 180.000 10.0 3 -75J sp2_sp3_7 C27 N22 C23 C24 0.000 10.0 6 -75J sp3_sp3_13 N28 C24 C25 C26 180.000 10.0 3 -75J sp3_sp3_37 C25 C24 N28 H20 180.000 10.0 3 -75J sp3_sp3_28 C25 C26 C27 N22 -60.000 10.0 3 -75J sp3_sp3_19 C24 C25 C26 C27 60.000 10.0 3 -75J sp2_sp3_1 C23 N22 C27 C26 0.000 10.0 6 -75J sp2_sp3_20 C13 N8 C7 C5 -90.000 10.0 6 -75J const_14 N10 C9 N8 C7 180.000 10.0 2 -75J const_17 N8 C9 N10 C11 0.000 10.0 2 -75J const_60 C1 C2 C6 C32 180.000 10.0 2 -75J const_24 N22 C19 N18 C11 180.000 10.0 2 -75J const_28 N22 C19 N20 C21 0.000 10.0 2 -75J sp2_sp2_1 N20 C19 N22 C23 180.000 5.0 2 -75J other_tor_1 C21 C29 C30 C31 180.000 10.0 1 -75J sp3_sp3_43 C29 C30 C31 H23 180.000 10.0 3 -75J const_47 C1 C3 C4 C5 0.000 10.0 2 -75J const_52 C3 C4 C5 C7 180.000 10.0 2 -75J sp2_sp3_26 C4 C5 C7 N8 -90.000 10.0 6 -75J const_58 C7 C5 C6 C32 0.000 10.0 2 -75J other_tor_2 N33 C32 C6 C5 90.000 10.0 1 -75J const_66 N18 C11 N10 C17 0.000 10.0 2 -75J const_21 C12 C11 N18 C19 0.000 10.0 2 -75J const_sp2_sp2_1 N18 C11 C12 N20 0.000 5.0 2 -75J const_30 C11 C12 N20 C21 180.000 10.0 2 -75J const_sp2_sp2_8 N20 C12 C13 O14 0.000 5.0 2 -75J const_12 O14 C13 N8 C7 0.000 10.0 2 -75J const_67 C17 C16 N15 C9 0.000 10.0 2 -75J const_33 N10 C9 N15 C16 0.000 10.0 2 +75J const_0 C3 C1 C2 C6 0.000 0.0 1 +75J const_1 C2 C1 C3 C4 0.000 0.0 1 +75J const_2 N15 C16 C17 N10 0.000 0.0 1 +75J const_3 C16 C17 N10 C11 180.000 0.0 1 +75J sp2_sp3_1 C19 N20 C21 C29 -90.000 20.0 6 +75J sp3_sp3_1 N22 C23 C24 N28 180.000 10.0 3 +75J sp2_sp3_2 C27 N22 C23 C24 0.000 20.0 6 +75J sp3_sp3_2 N28 C24 C25 C26 180.000 10.0 3 +75J sp3_sp3_3 C25 C24 N28 H20 180.000 10.0 3 +75J sp3_sp3_4 C25 C26 C27 N22 -60.000 10.0 3 +75J sp3_sp3_5 C24 C25 C26 C27 60.000 10.0 3 +75J sp2_sp3_3 C23 N22 C27 C26 0.000 20.0 6 +75J sp2_sp3_4 C13 N8 C7 C5 -90.000 20.0 6 +75J sp2_sp2_1 N10 C9 N8 C7 180.000 5.0 1 +75J const_4 N8 C9 N10 C11 0.000 0.0 1 +75J const_5 C1 C2 C6 C32 180.000 0.0 1 +75J const_6 N22 C19 N18 C11 180.000 0.0 1 +75J const_7 N22 C19 N20 C21 0.000 0.0 1 +75J sp2_sp2_2 N20 C19 N22 C23 180.000 5.0 2 +75J const_8 C1 C3 C4 C5 0.000 0.0 1 +75J const_9 C3 C4 C5 C7 180.000 0.0 1 +75J sp2_sp3_5 C4 C5 C7 N8 -90.000 20.0 6 +75J const_10 C7 C5 C6 C32 0.000 0.0 1 +75J sp2_sp2_3 N18 C11 N10 C17 0.000 5.0 1 +75J const_11 C12 C11 N18 C19 0.000 0.0 1 +75J const_12 N18 C11 C12 N20 0.000 0.0 1 +75J const_13 C11 C12 N20 C21 180.000 0.0 1 +75J sp2_sp2_4 N20 C12 C13 O14 0.000 5.0 1 +75J sp2_sp2_5 O14 C13 N8 C7 0.000 5.0 1 +75J const_14 C17 C16 N15 C9 0.000 0.0 1 +75J const_15 N10 C9 N15 C16 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -316,65 +377,110 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -75J chir_1 C24 N28 C23 C25 negative +75J chir_1 C24 N28 C23 C25 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -75J plan-1 C11 0.020 -75J plan-1 C12 0.020 -75J plan-1 C13 0.020 -75J plan-1 C16 0.020 -75J plan-1 C17 0.020 -75J plan-1 C19 0.020 -75J plan-1 C21 0.020 -75J plan-1 C7 0.020 -75J plan-1 C9 0.020 -75J plan-1 H5 0.020 -75J plan-1 H6 0.020 -75J plan-1 N10 0.020 -75J plan-1 N15 0.020 -75J plan-1 N18 0.020 -75J plan-1 N20 0.020 -75J plan-1 N22 0.020 -75J plan-1 N8 0.020 -75J plan-1 O14 0.020 -75J plan-2 C1 0.020 -75J plan-2 C2 0.020 -75J plan-2 C3 0.020 -75J plan-2 C32 0.020 -75J plan-2 C4 0.020 -75J plan-2 C5 0.020 -75J plan-2 C6 0.020 -75J plan-2 C7 0.020 -75J plan-2 H1 0.020 -75J plan-2 H2 0.020 -75J plan-2 H3 0.020 -75J plan-2 H4 0.020 -75J plan-3 C19 0.020 -75J plan-3 C23 0.020 -75J plan-3 C27 0.020 -75J plan-3 N22 0.020 +75J plan-1 C1 0.020 +75J plan-1 C2 0.020 +75J plan-1 C3 0.020 +75J plan-1 C32 0.020 +75J plan-1 C4 0.020 +75J plan-1 C5 0.020 +75J plan-1 C6 0.020 +75J plan-1 C7 0.020 +75J plan-1 H1 0.020 +75J plan-1 H2 0.020 +75J plan-1 H3 0.020 +75J plan-1 H4 0.020 +75J plan-2 C11 0.020 +75J plan-2 C16 0.020 +75J plan-2 C17 0.020 +75J plan-2 C9 0.020 +75J plan-2 H5 0.020 +75J plan-2 H6 0.020 +75J plan-2 N10 0.020 +75J plan-2 N15 0.020 +75J plan-2 N8 0.020 +75J plan-3 C11 0.020 +75J plan-3 C12 0.020 +75J plan-3 C13 0.020 +75J plan-3 C19 0.020 +75J plan-3 C21 0.020 +75J plan-3 N10 0.020 +75J plan-3 N18 0.020 +75J plan-3 N20 0.020 +75J plan-3 N22 0.020 +75J plan-4 C12 0.020 +75J plan-4 C13 0.020 +75J plan-4 N8 0.020 +75J plan-4 O14 0.020 +75J plan-5 C13 0.020 +75J plan-5 C7 0.020 +75J plan-5 C9 0.020 +75J plan-5 N8 0.020 +75J plan-6 C19 0.020 +75J plan-6 C23 0.020 +75J plan-6 C27 0.020 +75J plan-6 N22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +75J ring-1 C1 YES +75J ring-1 C2 YES +75J ring-1 C3 YES +75J ring-1 C4 YES +75J ring-1 C5 YES +75J ring-1 C6 YES +75J ring-2 N15 YES +75J ring-2 C16 YES +75J ring-2 C17 YES +75J ring-2 C9 YES +75J ring-2 N10 YES +75J ring-3 C23 NO +75J ring-3 C24 NO +75J ring-3 C26 NO +75J ring-3 C27 NO +75J ring-3 N22 NO +75J ring-3 C25 NO +75J ring-4 C11 NO +75J ring-4 C12 NO +75J ring-4 C13 NO +75J ring-4 N8 NO +75J ring-4 C9 NO +75J ring-4 N10 NO +75J ring-5 C11 YES +75J ring-5 C12 YES +75J ring-5 N18 YES +75J ring-5 C19 YES +75J ring-5 N20 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -75J SMILES ACDLabs 12.01 c1cc(c(cc1)CN2C(c4c(n3ccnc23)nc(n4CC#CC)N5CC(CCC5)N)=O)C#N -75J InChI InChI 1.03 InChI=1S/C24H24N8O/c1-2-3-12-30-20-21(28-24(30)29-11-6-9-19(26)16-29)31-13-10-27-23(31)32(22(20)33)15-18-8-5-4-7-17(18)14-25/h4-5,7-8,10,13,19H,6,9,11-12,15-16,26H2,1H3/t19-/m1/s1 -75J InChIKey InChI 1.03 FEXBDHCWKVFWPP-LJQANCHMSA-N -75J SMILES_CANONICAL CACTVS 3.385 CC#CCn1c(nc2n3ccnc3N(Cc4ccccc4C#N)C(=O)c12)N5CCC[C@@H](N)C5 -75J SMILES CACTVS 3.385 CC#CCn1c(nc2n3ccnc3N(Cc4ccccc4C#N)C(=O)c12)N5CCC[CH](N)C5 -75J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 CC#CCn1c2c(nc1N3CCC[C@H](C3)N)-n4ccnc4N(C2=O)Cc5ccccc5C#N -75J SMILES "OpenEye OEToolkits" 2.0.5 CC#CCn1c2c(nc1N3CCCC(C3)N)-n4ccnc4N(C2=O)Cc5ccccc5C#N +75J SMILES ACDLabs 12.01 "c1cc(c(cc1)CN2C(c4c(n3ccnc23)nc(n4CC#CC)N5CC(CCC5)N)=O)C#N" +75J InChI InChI 1.03 "InChI=1S/C24H24N8O/c1-2-3-12-30-20-21(28-24(30)29-11-6-9-19(26)16-29)31-13-10-27-23(31)32(22(20)33)15-18-8-5-4-7-17(18)14-25/h4-5,7-8,10,13,19H,6,9,11-12,15-16,26H2,1H3/t19-/m1/s1" +75J InChIKey InChI 1.03 FEXBDHCWKVFWPP-LJQANCHMSA-N +75J SMILES_CANONICAL CACTVS 3.385 "CC#CCn1c(nc2n3ccnc3N(Cc4ccccc4C#N)C(=O)c12)N5CCC[C@@H](N)C5" +75J SMILES CACTVS 3.385 "CC#CCn1c(nc2n3ccnc3N(Cc4ccccc4C#N)C(=O)c12)N5CCC[CH](N)C5" +75J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC#CCn1c2c(nc1N3CCC[C@H](C3)N)-n4ccnc4N(C2=O)Cc5ccccc5C#N" +75J SMILES "OpenEye OEToolkits" 2.0.5 "CC#CCn1c2c(nc1N3CCCC(C3)N)-n4ccnc4N(C2=O)Cc5ccccc5C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -75J acedrg 243 "dictionary generator" -75J acedrg_database 11 "data source" -75J rdkit 2017.03.2 "Chemoinformatics tool" -75J refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +75J acedrg 326 "dictionary generator" +75J acedrg_database 12 "data source" +75J rdkit 2023.03.3 "Chemoinformatics tool" +75J servalcat 0.4.120 'optimization tool' diff --git a/7/75M.cif b/7/75M.cif index c47eaad4f..cdf830dbc 100644 --- a/7/75M.cif +++ b/7/75M.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,147 +7,211 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -75M 75M 4-({2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-4-oxo-3,4-dihydro-5H-imidazo[2,1-b]purin-5-yl}methyl)benzonitrile NON-POLYMER 57 33 . -# +75M 75M "4-({2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-4-oxo-3,4-dihydro-5H-imidazo[2,1-b]purin-5-yl}methyl)benzonitrile" NON-POLYMER 57 33 . + data_comp_75M -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -75M C4 C CR56 0 39.866 49.575 40.151 -75M C2 C CR6 0 37.877 48.262 40.671 -75M N1 N NR6 0 38.192 48.382 42.046 -75M C6 C CR5 0 39.894 49.678 37.997 -75M C3 C CR56 0 38.758 48.884 39.735 -75M N5 N NRD5 0 40.555 50.082 39.101 -75M N7 N NT 0 38.734 48.976 38.341 -75M N8 N NR5 0 40.132 49.671 41.502 -75M C9 C CR56 0 39.308 49.086 42.443 -75M N10 N NRD5 0 39.777 49.320 43.654 -75M C11 C CR15 0 40.917 50.065 43.484 -75M C12 C CR15 0 41.158 50.295 42.180 -75M O13 O O 0 36.871 47.633 40.346 -75M C14 C CH2 0 37.725 48.328 37.499 -75M C15 C CSP 0 36.488 49.112 37.450 -75M C16 C CSP 0 35.306 49.617 37.629 -75M C17 C CH3 0 33.942 50.124 37.334 -75M N18 N NR6 0 40.283 50.058 36.704 -75M C19 C CH2 0 39.407 50.359 35.563 -75M C20 C CH1 0 39.739 51.747 34.966 -75M C21 C CH2 0 41.225 51.882 34.638 -75M C22 C CH2 0 42.084 51.483 35.835 -75M C23 C CH2 0 41.705 50.102 36.335 -75M N24 N NT2 0 38.926 52.024 33.774 -75M C25 C CH2 0 37.312 47.761 43.063 -75M C26 C CR6 0 36.309 48.730 43.645 -75M C27 C CR16 0 36.433 49.182 44.954 -75M C28 C CR16 0 35.526 50.063 45.489 -75M C29 C CR6 0 34.464 50.518 44.718 -75M C30 C CR16 0 34.322 50.080 43.408 -75M C31 C CR16 0 35.244 49.190 42.879 -75M C32 C CSP 0 33.511 51.443 45.277 -75M N33 N NSP 0 32.781 52.205 45.738 -75M H1 H H 0 41.463 50.377 44.200 -75M H2 H H 0 41.877 50.781 41.800 -75M H3 H H 0 37.530 47.442 37.855 -75M H4 H H 0 38.073 48.212 36.597 -75M H5 H H 0 34.004 50.989 36.878 -75M H6 H H 0 33.442 50.225 38.174 -75M H7 H H 0 33.479 49.494 36.757 -75M H8 H H 0 39.515 49.670 34.873 -75M H9 H H 0 38.474 50.359 35.851 -75M H10 H H 0 39.523 52.430 35.647 -75M H11 H H 0 41.421 52.817 34.388 -75M H12 H H 0 41.444 51.306 33.867 -75M H13 H H 0 41.963 52.140 36.561 -75M H14 H H 0 43.036 51.488 35.574 -75M H15 H H 0 41.874 49.447 35.636 -75M H16 H H 0 42.259 49.869 37.100 -75M H17 H H 0 38.065 51.903 33.959 -75M H18 H H 0 39.046 52.866 33.514 -75M H20 H H 0 37.864 47.405 43.786 -75M H21 H H 0 36.832 47.006 42.671 -75M H22 H H 0 37.151 48.878 45.485 -75M H23 H H 0 35.628 50.356 46.378 -75M H24 H H 0 33.606 50.383 42.879 -75M H25 H H 0 35.146 48.894 41.990 +75M C4 C1 C CR56 0 39.854 49.080 40.153 +75M C2 C2 C CR6 0 37.790 47.851 40.585 +75M N1 N1 N NH0 0 38.065 47.936 41.985 +75M C6 C3 C CR5 0 39.827 49.489 38.003 +75M C3 C4 C CR56 0 38.680 48.546 39.653 +75M N5 N2 N N20 0 40.527 49.670 39.163 +75M N7 N3 N NH0 0 38.635 48.843 38.305 +75M N8 N4 N NH0 0 40.183 48.958 41.489 +75M C9 C5 C CR56 0 39.300 48.414 42.406 +75M N10 N5 N N20 0 39.885 48.431 43.652 +75M C11 C6 C CR15 0 41.129 49.017 43.467 +75M C12 C7 C CR15 0 41.320 49.348 42.174 +75M O13 O1 O O 0 36.768 47.278 40.215 +75M C14 C8 C CH2 0 37.542 48.395 37.443 +75M C15 C9 C CSP 0 36.313 49.164 37.655 +75M C16 C10 C CSP 0 35.309 49.780 37.838 +75M C17 C11 C CH3 0 34.072 50.532 38.069 +75M N18 N6 N NH0 0 40.305 50.097 36.817 +75M C19 C12 C CH2 0 39.467 50.760 35.802 +75M C20 C13 C CH1 0 39.939 52.220 35.528 +75M C21 C14 C CH2 0 41.432 52.248 35.221 +75M C22 C15 C CH2 0 42.263 51.487 36.255 +75M C23 C16 C CH2 0 41.743 50.077 36.478 +75M N24 N7 N N32 0 39.182 52.863 34.454 +75M C25 C17 C CH2 0 37.056 47.519 43.015 +75M C26 C18 C CR6 0 36.142 48.663 43.372 +75M C27 C19 C CR16 0 36.519 49.587 44.340 +75M C28 C20 C CR16 0 35.701 50.639 44.667 +75M C29 C21 C CR6 0 34.485 50.796 44.020 +75M C30 C22 C CR16 0 34.096 49.892 43.046 +75M C31 C23 C CR16 0 34.925 48.835 42.723 +75M C32 C24 C CSP 0 33.627 51.901 44.362 +75M N33 N8 N NSP 0 32.947 52.779 44.632 +75M H1 H1 H H 0 41.752 49.162 44.162 +75M H2 H2 H H 0 42.068 49.749 41.787 +75M H3 H3 H H 0 37.813 48.472 36.505 +75M H4 H4 H H 0 37.361 47.448 37.626 +75M H5 H5 H H 0 33.305 49.981 37.842 +75M H6 H6 H H 0 34.064 51.331 37.518 +75M H7 H7 H H 0 34.013 50.789 39.004 +75M H8 H8 H H 0 39.493 50.243 34.965 +75M H9 H9 H H 0 38.537 50.783 36.113 +75M H10 H10 H H 0 39.791 52.748 36.357 +75M H11 H11 H H 0 41.734 53.184 35.190 +75M H12 H12 H H 0 41.585 51.857 34.330 +75M H13 H13 H H 0 42.248 51.979 37.110 +75M H14 H14 H H 0 43.199 51.443 35.950 +75M H15 H15 H H 0 42.250 49.656 37.199 +75M H16 H16 H H 0 41.880 49.547 35.669 +75M H17 H17 H H 0 38.328 52.949 34.682 +75M H18 H18 H H 0 39.221 52.404 33.693 +75M H20 H20 H H 0 37.522 47.207 43.826 +75M H21 H21 H H 0 36.522 46.766 42.670 +75M H22 H22 H H 0 37.345 49.485 44.784 +75M H23 H23 H H 0 35.969 51.253 45.330 +75M H24 H24 H H 0 33.269 49.994 42.604 +75M H25 H25 H H 0 34.658 48.218 42.059 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +75M C4 C[5a,6](N[5a,6]C[5a,6]C[5a])(C[5a,6]N[5a]C[6])(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<1>,2|N<3>} +75M C2 C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[5a,6]C)(O){1|C<3>,1|C<4>,1|N<3>,2|N<2>} +75M N1 N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[5a,6]O)(CC[6a]HH){1|N<3>,3|C<3>} +75M C6 C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(N[6]C[6]2){1|C<3>,1|N<3>,2|C<4>,4|H<1>} +75M C3 C[5a,6](C[5a,6]N[5a,6]N[5a])(N[5a]C[5a]C)(C[6]N[6]O){1|C<4>,1|N<3>,2|C<3>} +75M N5 N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]N[5a]N[6]){3|C<3>,3|C<4>} +75M N7 N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]N[6])(CCHH){1|O<1>,2|C<4>,2|N<3>} +75M N8 N[5a,6](C[5a,6]C[5a,6]N[5a])(C[5a,6]N[5a]N[6])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +75M C9 C[5a,6](N[5a,6]C[5a,6]C[5a])(N[5a]C[5a])(N[6]C[6]C){1|C<3>,1|N<2>,1|O<1>,2|H<1>} +75M N10 N[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>} +75M C11 C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|N<3>} +75M C12 C[5a](N[5a,6]C[5a,6]2)(C[5a]N[5a]H)(H){1|C<3>,1|N<2>,1|N<3>} +75M O13 O(C[6]C[5a,6]N[6]) +75M C14 C(N[5a]C[5a,6]C[5a])(CC)(H)2 +75M C15 C(CN[5a]HH)(CC) +75M C16 C(CH3)(CC) +75M C17 C(CC)(H)3 +75M N18 N[6](C[5a]N[5a]2)(C[6]C[6]HH)2{1|N<3>,2|C<3>,2|C<4>,3|H<1>} +75M C19 C[6](N[6]C[5a]C[6])(C[6]C[6]HN)(H)2{1|C<4>,1|N<2>,1|N<3>,4|H<1>} +75M C20 C[6](C[6]C[6]HH)(C[6]N[6]HH)(NHH)(H){1|C<3>,1|C<4>,2|H<1>} +75M C21 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|N<3>,4|H<1>} +75M C22 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>} +75M C23 C[6](N[6]C[5a]C[6])(C[6]C[6]HH)(H)2{1|C<4>,1|N<2>,1|N<3>,4|H<1>} +75M N24 N(C[6]C[6]2H)(H)2 +75M C25 C(N[6]C[5a,6]C[6])(C[6a]C[6a]2)(H)2 +75M C26 C[6a](C[6a]C[6a]H)2(CN[6]HH){1|C<3>,2|H<1>} +75M C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +75M C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +75M C29 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +75M C30 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +75M C31 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +75M C32 C(C[6a]C[6a]2)(N) +75M N33 N(CC[6a]) +75M H1 H(C[5a]C[5a]N[5a]) +75M H2 H(C[5a]N[5a,6]C[5a]) +75M H3 H(CN[5a]CH) +75M H4 H(CN[5a]CH) +75M H5 H(CCHH) +75M H6 H(CCHH) +75M H7 H(CCHH) +75M H8 H(C[6]C[6]N[6]H) +75M H9 H(C[6]C[6]N[6]H) +75M H10 H(C[6]C[6]2N) +75M H11 H(C[6]C[6]2H) +75M H12 H(C[6]C[6]2H) +75M H13 H(C[6]C[6]2H) +75M H14 H(C[6]C[6]2H) +75M H15 H(C[6]C[6]N[6]H) +75M H16 H(C[6]C[6]N[6]H) +75M H17 H(NC[6]H) +75M H18 H(NC[6]H) +75M H20 H(CC[6a]N[6]H) +75M H21 H(CC[6a]N[6]H) +75M H22 H(C[6a]C[6a]2) +75M H23 H(C[6a]C[6a]2) +75M H24 H(C[6a]C[6a]2) +75M H25 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -75M C20 N24 SINGLE n 1.470 0.0107 1.470 0.0107 -75M C20 C21 SINGLE n 1.527 0.0100 1.527 0.0100 -75M C21 C22 SINGLE n 1.526 0.0100 1.526 0.0100 -75M C19 C20 SINGLE n 1.538 0.0178 1.538 0.0178 -75M N18 C19 SINGLE n 1.464 0.0109 1.464 0.0109 -75M C16 C17 SINGLE n 1.466 0.0138 1.466 0.0138 -75M C22 C23 SINGLE n 1.516 0.0100 1.516 0.0100 -75M N18 C23 SINGLE n 1.464 0.0109 1.464 0.0109 -75M C15 C16 TRIPLE n 1.262 0.0200 1.262 0.0200 -75M C6 N18 SINGLE n 1.374 0.0200 1.374 0.0200 -75M C14 C15 SINGLE n 1.465 0.0100 1.465 0.0100 -75M N7 C14 SINGLE n 1.462 0.0102 1.462 0.0102 -75M C6 N7 SINGLE y 1.379 0.0173 1.379 0.0173 -75M C6 N5 DOUBLE y 1.345 0.0200 1.345 0.0200 -75M C3 N7 SINGLE y 1.394 0.0100 1.394 0.0100 -75M C4 N5 SINGLE y 1.355 0.0100 1.355 0.0100 -75M C4 C3 DOUBLE y 1.368 0.0100 1.368 0.0100 -75M C2 C3 SINGLE y 1.419 0.0100 1.419 0.0100 -75M C4 N8 SINGLE y 1.380 0.0146 1.380 0.0146 -75M C2 O13 DOUBLE n 1.229 0.0100 1.229 0.0100 -75M C2 N1 SINGLE y 1.404 0.0100 1.404 0.0100 -75M N8 C12 SINGLE y 1.380 0.0147 1.380 0.0147 -75M N8 C9 SINGLE y 1.380 0.0146 1.380 0.0146 -75M N1 C9 SINGLE y 1.373 0.0100 1.373 0.0100 -75M N1 C25 SINGLE n 1.475 0.0100 1.475 0.0100 -75M C11 C12 DOUBLE y 1.346 0.0100 1.346 0.0100 -75M C9 N10 DOUBLE y 1.318 0.0100 1.318 0.0100 -75M C30 C31 DOUBLE y 1.383 0.0100 1.383 0.0100 -75M C26 C31 SINGLE y 1.386 0.0100 1.386 0.0100 -75M C25 C26 SINGLE n 1.510 0.0100 1.510 0.0100 -75M N10 C11 SINGLE y 1.372 0.0131 1.372 0.0131 -75M C29 C30 SINGLE y 1.386 0.0100 1.386 0.0100 -75M C26 C27 DOUBLE y 1.386 0.0100 1.386 0.0100 -75M C28 C29 DOUBLE y 1.386 0.0100 1.386 0.0100 -75M C29 C32 SINGLE n 1.441 0.0112 1.441 0.0112 -75M C27 C28 SINGLE y 1.369 0.0100 1.369 0.0100 -75M C32 N33 TRIPLE n 1.149 0.0200 1.149 0.0200 -75M C11 H1 SINGLE n 1.082 0.0130 0.953 0.0105 -75M C12 H2 SINGLE n 1.082 0.0130 0.947 0.0124 -75M C14 H3 SINGLE n 1.089 0.0100 0.975 0.0100 -75M C14 H4 SINGLE n 1.089 0.0100 0.975 0.0100 -75M C17 H5 SINGLE n 1.089 0.0100 0.971 0.0200 -75M C17 H6 SINGLE n 1.089 0.0100 0.971 0.0200 -75M C17 H7 SINGLE n 1.089 0.0100 0.971 0.0200 -75M C19 H8 SINGLE n 1.089 0.0100 0.981 0.0161 -75M C19 H9 SINGLE n 1.089 0.0100 0.981 0.0161 -75M C20 H10 SINGLE n 1.089 0.0100 0.988 0.0199 -75M C21 H11 SINGLE n 1.089 0.0100 0.987 0.0100 -75M C21 H12 SINGLE n 1.089 0.0100 0.987 0.0100 -75M C22 H13 SINGLE n 1.089 0.0100 0.987 0.0100 -75M C22 H14 SINGLE n 1.089 0.0100 0.987 0.0100 -75M C23 H15 SINGLE n 1.089 0.0100 0.973 0.0104 -75M C23 H16 SINGLE n 1.089 0.0100 0.973 0.0104 -75M N24 H17 SINGLE n 1.036 0.0160 0.889 0.0200 -75M N24 H18 SINGLE n 1.036 0.0160 0.889 0.0200 -75M C25 H20 SINGLE n 1.089 0.0100 0.977 0.0101 -75M C25 H21 SINGLE n 1.089 0.0100 0.977 0.0101 -75M C27 H22 SINGLE n 1.082 0.0130 0.943 0.0173 -75M C28 H23 SINGLE n 1.082 0.0130 0.941 0.0168 -75M C30 H24 SINGLE n 1.082 0.0130 0.941 0.0168 -75M C31 H25 SINGLE n 1.082 0.0130 0.943 0.0173 +75M C20 N24 SINGLE n 1.459 0.0113 1.459 0.0113 +75M C20 C21 SINGLE n 1.518 0.0100 1.518 0.0100 +75M C21 C22 SINGLE n 1.517 0.0136 1.517 0.0136 +75M C19 C20 SINGLE n 1.538 0.0174 1.538 0.0174 +75M N18 C19 SINGLE n 1.464 0.0100 1.464 0.0100 +75M C16 C17 SINGLE n 1.466 0.0200 1.466 0.0200 +75M C22 C23 SINGLE n 1.510 0.0129 1.510 0.0129 +75M N18 C23 SINGLE n 1.467 0.0100 1.467 0.0100 +75M C15 C16 TRIPLE n 1.193 0.0200 1.193 0.0200 +75M C6 N18 SINGLE n 1.372 0.0200 1.372 0.0200 +75M C14 C15 SINGLE n 1.465 0.0100 1.465 0.0100 +75M N7 C14 SINGLE n 1.458 0.0100 1.458 0.0100 +75M C6 N7 SINGLE y 1.374 0.0133 1.374 0.0133 +75M C6 N5 DOUBLE y 1.358 0.0200 1.358 0.0200 +75M C3 N7 SINGLE y 1.376 0.0109 1.376 0.0109 +75M C4 N5 SINGLE y 1.342 0.0200 1.342 0.0200 +75M C4 C3 DOUBLE y 1.385 0.0200 1.385 0.0200 +75M C2 C3 SINGLE n 1.454 0.0142 1.454 0.0142 +75M C4 N8 SINGLE n 1.380 0.0126 1.380 0.0126 +75M C2 O13 DOUBLE n 1.224 0.0151 1.224 0.0151 +75M C2 N1 SINGLE n 1.398 0.0200 1.398 0.0200 +75M N8 C12 SINGLE y 1.382 0.0115 1.382 0.0115 +75M N8 C9 SINGLE y 1.384 0.0135 1.384 0.0135 +75M N1 C9 SINGLE n 1.378 0.0160 1.378 0.0160 +75M N1 C25 SINGLE n 1.489 0.0141 1.489 0.0141 +75M C11 C12 DOUBLE y 1.348 0.0100 1.348 0.0100 +75M C9 N10 DOUBLE y 1.375 0.0189 1.375 0.0189 +75M C30 C31 DOUBLE y 1.382 0.0100 1.382 0.0100 +75M C26 C31 SINGLE y 1.389 0.0100 1.389 0.0100 +75M C25 C26 SINGLE n 1.505 0.0100 1.505 0.0100 +75M N10 C11 SINGLE y 1.389 0.0100 1.389 0.0100 +75M C29 C30 SINGLE y 1.386 0.0113 1.386 0.0113 +75M C26 C27 DOUBLE y 1.389 0.0100 1.389 0.0100 +75M C28 C29 DOUBLE y 1.386 0.0113 1.386 0.0113 +75M C29 C32 SINGLE n 1.440 0.0107 1.440 0.0107 +75M C27 C28 SINGLE y 1.372 0.0100 1.372 0.0100 +75M C32 N33 TRIPLE n 1.143 0.0104 1.143 0.0104 +75M C11 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +75M C12 H2 SINGLE n 1.085 0.0150 0.933 0.0135 +75M C14 H3 SINGLE n 1.092 0.0100 0.981 0.0114 +75M C14 H4 SINGLE n 1.092 0.0100 0.981 0.0114 +75M C17 H5 SINGLE n 1.092 0.0100 0.971 0.0200 +75M C17 H6 SINGLE n 1.092 0.0100 0.971 0.0200 +75M C17 H7 SINGLE n 1.092 0.0100 0.971 0.0200 +75M C19 H8 SINGLE n 1.092 0.0100 0.983 0.0160 +75M C19 H9 SINGLE n 1.092 0.0100 0.983 0.0160 +75M C20 H10 SINGLE n 1.092 0.0100 0.994 0.0100 +75M C21 H11 SINGLE n 1.092 0.0100 0.984 0.0109 +75M C21 H12 SINGLE n 1.092 0.0100 0.984 0.0109 +75M C22 H13 SINGLE n 1.092 0.0100 0.986 0.0100 +75M C22 H14 SINGLE n 1.092 0.0100 0.986 0.0100 +75M C23 H15 SINGLE n 1.092 0.0100 0.977 0.0104 +75M C23 H16 SINGLE n 1.092 0.0100 0.977 0.0104 +75M N24 H17 SINGLE n 1.018 0.0520 0.886 0.0200 +75M N24 H18 SINGLE n 1.018 0.0520 0.886 0.0200 +75M C25 H20 SINGLE n 1.092 0.0100 0.986 0.0100 +75M C25 H21 SINGLE n 1.092 0.0100 0.986 0.0100 +75M C27 H22 SINGLE n 1.085 0.0150 0.944 0.0143 +75M C28 H23 SINGLE n 1.085 0.0150 0.943 0.0163 +75M C30 H24 SINGLE n 1.085 0.0150 0.943 0.0163 +75M C31 H25 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -156,113 +219,114 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -75M N5 C4 C3 111.067 1.50 -75M N5 C4 N8 129.664 1.50 -75M C3 C4 N8 119.270 1.77 -75M C3 C2 O13 124.594 1.50 -75M C3 C2 N1 116.721 1.50 -75M O13 C2 N1 118.685 1.50 -75M C2 N1 C9 120.390 1.50 -75M C2 N1 C25 118.440 1.77 -75M C9 N1 C25 121.170 1.50 -75M N18 C6 N7 120.929 2.55 -75M N18 C6 N5 126.536 1.97 -75M N7 C6 N5 112.535 1.50 -75M N7 C3 C4 107.098 1.50 -75M N7 C3 C2 131.655 1.50 -75M C4 C3 C2 121.248 1.84 -75M C6 N5 C4 104.917 1.50 -75M C14 N7 C6 124.795 3.00 -75M C14 N7 C3 124.908 2.72 -75M C6 N7 C3 105.978 1.50 -75M C4 N8 C12 130.723 1.50 -75M C4 N8 C9 121.870 1.50 -75M C12 N8 C9 107.407 1.50 -75M N8 C9 N1 120.502 1.50 -75M N8 C9 N10 109.899 1.50 -75M N1 C9 N10 129.599 1.50 -75M C9 N10 C11 105.873 1.50 -75M C12 C11 N10 111.196 1.50 -75M C12 C11 H1 124.763 1.50 -75M N10 C11 H1 124.041 1.50 -75M N8 C12 C11 105.625 1.50 -75M N8 C12 H2 126.725 1.62 -75M C11 C12 H2 127.650 1.50 -75M C15 C14 N7 109.471 3.00 -75M C15 C14 H3 109.117 1.50 -75M C15 C14 H4 109.117 1.50 -75M N7 C14 H3 109.177 1.50 -75M N7 C14 H4 109.177 1.50 -75M H3 C14 H4 107.925 1.50 -75M C16 C15 C14 180.000 3.00 -75M C17 C16 C15 180.000 3.00 -75M C16 C17 H5 109.248 1.73 -75M C16 C17 H6 109.248 1.73 -75M C16 C17 H7 109.248 1.73 -75M H5 C17 H6 109.163 2.69 -75M H5 C17 H7 109.163 2.69 -75M H6 C17 H7 109.163 2.69 -75M C19 N18 C23 113.533 1.57 -75M C19 N18 C6 123.234 3.00 -75M C23 N18 C6 123.234 3.00 -75M C20 C19 N18 110.160 1.50 -75M C20 C19 H8 109.558 1.50 -75M C20 C19 H9 109.558 1.50 -75M N18 C19 H8 109.654 1.50 -75M N18 C19 H9 109.654 1.50 -75M H8 C19 H9 108.194 1.50 -75M N24 C20 C21 110.671 1.99 -75M N24 C20 C19 111.865 2.42 -75M N24 C20 H10 108.113 1.50 -75M C21 C20 C19 111.124 1.57 -75M C21 C20 H10 107.655 1.50 -75M C19 C20 H10 108.170 1.50 -75M C20 C21 C22 110.796 1.50 -75M C20 C21 H11 109.341 1.50 -75M C20 C21 H12 109.341 1.50 -75M C22 C21 H11 109.588 1.50 -75M C22 C21 H12 109.588 1.50 -75M H11 C21 H12 108.076 1.50 -75M C21 C22 C23 111.236 1.50 -75M C21 C22 H13 109.460 1.50 -75M C21 C22 H14 109.460 1.50 -75M C23 C22 H13 109.462 1.50 -75M C23 C22 H14 109.462 1.50 -75M H13 C22 H14 108.022 1.50 -75M C22 C23 N18 110.569 1.50 -75M C22 C23 H15 109.818 1.50 -75M C22 C23 H16 109.818 1.50 -75M N18 C23 H15 109.654 1.50 -75M N18 C23 H16 109.654 1.50 -75M H15 C23 H16 108.201 1.50 -75M C20 N24 H17 109.984 3.00 -75M C20 N24 H18 109.984 3.00 -75M H17 N24 H18 108.673 3.00 -75M N1 C25 C26 113.341 1.56 -75M N1 C25 H20 109.172 1.50 -75M N1 C25 H21 109.172 1.50 -75M C26 C25 H20 109.169 1.50 -75M C26 C25 H21 109.169 1.50 -75M H20 C25 H21 107.817 1.50 -75M C31 C26 C25 120.653 1.50 -75M C31 C26 C27 118.693 1.50 -75M C25 C26 C27 120.653 1.50 -75M C26 C27 C28 120.800 1.50 -75M C26 C27 H22 119.654 1.50 -75M C28 C27 H22 119.546 1.50 -75M C29 C28 C27 119.812 1.50 -75M C29 C28 H23 120.357 1.50 -75M C27 C28 H23 119.831 1.50 -75M C30 C29 C28 120.082 1.50 -75M C30 C29 C32 119.959 1.50 -75M C28 C29 C32 119.959 1.50 -75M C31 C30 C29 119.812 1.50 -75M C31 C30 H24 119.831 1.50 -75M C29 C30 H24 120.357 1.50 -75M C30 C31 C26 120.800 1.50 -75M C30 C31 H25 119.546 1.50 -75M C26 C31 H25 119.654 1.50 -75M C29 C32 N33 177.968 1.50 +75M N5 C4 C3 109.133 1.50 +75M N5 C4 N8 131.022 1.50 +75M C3 C4 N8 119.845 3.00 +75M C3 C2 O13 123.635 3.00 +75M C3 C2 N1 117.787 3.00 +75M O13 C2 N1 118.578 1.61 +75M C2 N1 C9 119.613 3.00 +75M C2 N1 C25 120.725 2.14 +75M C9 N1 C25 119.662 3.00 +75M N18 C6 N7 125.571 2.75 +75M N18 C6 N5 124.518 2.30 +75M N7 C6 N5 109.910 1.50 +75M N7 C3 C4 107.235 2.19 +75M N7 C3 C2 131.536 3.00 +75M C4 C3 C2 121.229 3.00 +75M C6 N5 C4 106.277 1.50 +75M C14 N7 C6 126.032 3.00 +75M C14 N7 C3 126.524 2.96 +75M C6 N7 C3 107.444 2.36 +75M C4 N8 C12 131.349 1.50 +75M C4 N8 C9 121.030 1.50 +75M C12 N8 C9 107.621 1.50 +75M N8 C9 N1 120.495 1.52 +75M N8 C9 N10 110.046 1.55 +75M N1 C9 N10 129.459 3.00 +75M C9 N10 C11 105.734 1.70 +75M C12 C11 N10 110.790 1.50 +75M C12 C11 H1 125.195 2.27 +75M N10 C11 H1 124.016 1.50 +75M N8 C12 C11 105.810 1.50 +75M N8 C12 H2 125.573 3.00 +75M C11 C12 H2 128.618 3.00 +75M C15 C14 N7 112.416 1.50 +75M C15 C14 H3 109.138 1.50 +75M C15 C14 H4 109.138 1.50 +75M N7 C14 H3 109.071 1.50 +75M N7 C14 H4 109.071 1.50 +75M H3 C14 H4 108.225 1.50 +75M C16 C15 C14 180.000 3.00 +75M C17 C16 C15 180.000 3.00 +75M C16 C17 H5 109.610 3.00 +75M C16 C17 H6 109.610 3.00 +75M C16 C17 H7 109.610 3.00 +75M H5 C17 H6 108.952 3.00 +75M H5 C17 H7 108.952 3.00 +75M H6 C17 H7 108.952 3.00 +75M C19 N18 C23 117.216 3.00 +75M C19 N18 C6 121.392 3.00 +75M C23 N18 C6 121.392 3.00 +75M C20 C19 N18 111.402 2.07 +75M C20 C19 H8 109.568 1.50 +75M C20 C19 H9 109.568 1.50 +75M N18 C19 H8 109.399 1.50 +75M N18 C19 H9 109.399 1.50 +75M H8 C19 H9 108.161 1.50 +75M N24 C20 C21 110.542 1.50 +75M N24 C20 C19 112.180 1.54 +75M N24 C20 H10 108.172 1.50 +75M C21 C20 C19 109.711 1.50 +75M C21 C20 H10 108.171 1.50 +75M C19 C20 H10 108.388 1.50 +75M C20 C21 C22 110.633 1.80 +75M C20 C21 H11 109.460 1.50 +75M C20 C21 H12 109.460 1.50 +75M C22 C21 H11 109.683 1.50 +75M C22 C21 H12 109.683 1.50 +75M H11 C21 H12 108.064 1.50 +75M C21 C22 C23 111.201 1.50 +75M C21 C22 H13 109.322 1.50 +75M C21 C22 H14 109.322 1.50 +75M C23 C22 H13 109.390 1.50 +75M C23 C22 H14 109.390 1.50 +75M H13 C22 H14 107.996 1.76 +75M C22 C23 N18 110.498 1.50 +75M C22 C23 H15 109.596 1.50 +75M C22 C23 H16 109.596 1.50 +75M N18 C23 H15 109.399 1.50 +75M N18 C23 H16 109.399 1.50 +75M H15 C23 H16 108.102 1.50 +75M C20 N24 H17 109.379 3.00 +75M C20 N24 H18 109.379 3.00 +75M H17 N24 H18 108.175 3.00 +75M N1 C25 C26 114.021 2.93 +75M N1 C25 H20 108.811 1.50 +75M N1 C25 H21 108.811 1.50 +75M C26 C25 H20 108.898 1.50 +75M C26 C25 H21 108.898 1.50 +75M H20 C25 H21 107.771 1.50 +75M C31 C26 C25 120.595 2.55 +75M C31 C26 C27 118.809 1.50 +75M C25 C26 C27 120.595 2.55 +75M C26 C27 C28 120.684 1.50 +75M C26 C27 H22 119.677 1.50 +75M C28 C27 H22 119.639 1.50 +75M C29 C28 C27 119.833 1.50 +75M C29 C28 H23 120.322 1.50 +75M C27 C28 H23 119.845 1.50 +75M C30 C29 C28 120.157 1.50 +75M C30 C29 C32 119.922 1.50 +75M C28 C29 C32 119.922 1.50 +75M C31 C30 C29 119.833 1.50 +75M C31 C30 H24 119.845 1.50 +75M C29 C30 H24 120.322 1.50 +75M C30 C31 C26 120.684 1.50 +75M C30 C31 H25 119.639 1.50 +75M C26 C31 H25 119.677 1.50 +75M C29 C32 N33 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -273,41 +337,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -75M const_33 N7 C3 C4 N5 0.000 10.0 2 -75M const_53 C3 C4 N5 C6 0.000 10.0 2 -75M const_68 N5 C4 N8 C12 0.000 10.0 2 -75M const_sp2_sp2_5 N10 C11 C12 N8 0.000 5.0 2 -75M sp3_sp3_46 C16 C15 C14 N7 180.000 10.0 3 -75M other_tor_1 C14 C15 C16 C17 180.000 10.0 1 -75M sp3_sp3_43 C15 C16 C17 H5 180.000 10.0 3 -75M sp2_sp3_1 C23 N18 C19 C20 0.000 10.0 6 -75M sp2_sp3_7 C19 N18 C23 C22 0.000 10.0 6 -75M sp3_sp3_2 N18 C19 C20 N24 60.000 10.0 3 -75M sp3_sp3_13 N24 C20 C21 C22 -60.000 10.0 3 -75M sp3_sp3_37 C21 C20 N24 H17 180.000 10.0 3 -75M const_44 O13 C2 N1 C25 0.000 10.0 2 -75M const_40 O13 C2 C3 N7 0.000 10.0 2 -75M sp3_sp3_19 C20 C21 C22 C23 -60.000 10.0 3 -75M sp3_sp3_28 C21 C22 C23 N18 60.000 10.0 3 -75M sp2_sp3_26 C31 C26 C25 N1 -90.000 10.0 6 -75M const_71 C25 C26 C27 C28 180.000 10.0 2 -75M const_15 C25 C26 C31 C30 180.000 10.0 2 -75M const_29 C26 C27 C28 C29 0.000 10.0 2 -75M const_26 C27 C28 C29 C32 180.000 10.0 2 -75M const_23 C32 C29 C30 C31 180.000 10.0 2 -75M other_tor_2 N33 C32 C29 C30 90.000 10.0 1 -75M const_17 C29 C30 C31 C26 0.000 10.0 2 -75M sp2_sp3_20 C2 N1 C25 C26 -90.000 10.0 6 -75M const_46 N8 C9 N1 C25 180.000 10.0 2 -75M sp2_sp2_1 N7 C6 N18 C19 180.000 5.0 2 -75M const_56 N18 C6 N5 C4 180.000 10.0 2 -75M const_60 N18 C6 N7 C14 0.000 10.0 2 -75M const_62 C4 C3 N7 C14 180.000 10.0 2 -75M sp2_sp3_14 C6 N7 C14 C15 -90.000 10.0 6 -75M const_sp2_sp2_2 C11 C12 N8 C4 180.000 5.0 2 -75M const_49 N1 C9 N8 C4 0.000 10.0 2 -75M const_11 N8 C9 N10 C11 0.000 10.0 2 -75M const_sp2_sp2_9 C12 C11 N10 C9 0.000 5.0 2 +75M const_0 N7 C3 C4 N5 0.000 0.0 1 +75M const_1 C3 C4 N5 C6 0.000 0.0 1 +75M sp2_sp2_1 N5 C4 N8 C12 0.000 5.0 1 +75M const_2 N10 C11 C12 N8 0.000 0.0 1 +75M sp2_sp3_1 C23 N18 C19 C20 0.000 20.0 6 +75M sp2_sp3_2 C19 N18 C23 C22 0.000 20.0 6 +75M sp3_sp3_1 N18 C19 C20 N24 60.000 10.0 3 +75M sp3_sp3_2 N24 C20 C21 C22 -60.000 10.0 3 +75M sp3_sp3_3 C21 C20 N24 H17 180.000 10.0 3 +75M sp2_sp2_2 O13 C2 N1 C25 0.000 5.0 1 +75M sp2_sp2_3 O13 C2 C3 N7 0.000 5.0 1 +75M sp3_sp3_4 C20 C21 C22 C23 -60.000 10.0 3 +75M sp3_sp3_5 C21 C22 C23 N18 60.000 10.0 3 +75M sp2_sp3_3 C31 C26 C25 N1 -90.000 20.0 6 +75M const_3 C25 C26 C27 C28 180.000 0.0 1 +75M const_4 C25 C26 C31 C30 180.000 0.0 1 +75M const_5 C26 C27 C28 C29 0.000 0.0 1 +75M const_6 C27 C28 C29 C32 180.000 0.0 1 +75M const_7 C32 C29 C30 C31 180.000 0.0 1 +75M const_8 C29 C30 C31 C26 0.000 0.0 1 +75M sp2_sp3_4 C2 N1 C25 C26 -90.000 20.0 6 +75M sp2_sp2_4 N8 C9 N1 C25 180.000 5.0 1 +75M sp2_sp2_5 N7 C6 N18 C19 180.000 5.0 2 +75M const_9 N18 C6 N5 C4 180.000 0.0 1 +75M const_10 N18 C6 N7 C14 0.000 0.0 1 +75M const_11 C4 C3 N7 C14 180.000 0.0 1 +75M sp2_sp3_5 C6 N7 C14 C15 -90.000 20.0 6 +75M const_12 C11 C12 N8 C4 180.000 0.0 1 +75M const_13 N1 C9 N8 C4 0.000 0.0 1 +75M const_14 N8 C9 N10 C11 0.000 0.0 1 +75M const_15 C12 C11 N10 C9 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -316,65 +377,110 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -75M chir_1 C20 N24 C19 C21 negative +75M chir_1 C20 N24 C19 C21 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -75M plan-1 C11 0.020 -75M plan-1 C12 0.020 -75M plan-1 C14 0.020 -75M plan-1 C2 0.020 -75M plan-1 C25 0.020 -75M plan-1 C3 0.020 -75M plan-1 C4 0.020 -75M plan-1 C6 0.020 -75M plan-1 C9 0.020 -75M plan-1 H1 0.020 -75M plan-1 H2 0.020 -75M plan-1 N1 0.020 -75M plan-1 N10 0.020 -75M plan-1 N18 0.020 -75M plan-1 N5 0.020 -75M plan-1 N7 0.020 -75M plan-1 N8 0.020 -75M plan-1 O13 0.020 -75M plan-2 C25 0.020 -75M plan-2 C26 0.020 -75M plan-2 C27 0.020 -75M plan-2 C28 0.020 -75M plan-2 C29 0.020 -75M plan-2 C30 0.020 -75M plan-2 C31 0.020 -75M plan-2 C32 0.020 -75M plan-2 H22 0.020 -75M plan-2 H23 0.020 -75M plan-2 H24 0.020 -75M plan-2 H25 0.020 -75M plan-3 C19 0.020 -75M plan-3 C23 0.020 -75M plan-3 C6 0.020 -75M plan-3 N18 0.020 +75M plan-1 C14 0.020 +75M plan-1 C2 0.020 +75M plan-1 C3 0.020 +75M plan-1 C4 0.020 +75M plan-1 C6 0.020 +75M plan-1 N18 0.020 +75M plan-1 N5 0.020 +75M plan-1 N7 0.020 +75M plan-1 N8 0.020 +75M plan-2 C11 0.020 +75M plan-2 C12 0.020 +75M plan-2 C4 0.020 +75M plan-2 C9 0.020 +75M plan-2 H1 0.020 +75M plan-2 H2 0.020 +75M plan-2 N1 0.020 +75M plan-2 N10 0.020 +75M plan-2 N8 0.020 +75M plan-3 C25 0.020 +75M plan-3 C26 0.020 +75M plan-3 C27 0.020 +75M plan-3 C28 0.020 +75M plan-3 C29 0.020 +75M plan-3 C30 0.020 +75M plan-3 C31 0.020 +75M plan-3 C32 0.020 +75M plan-3 H22 0.020 +75M plan-3 H23 0.020 +75M plan-3 H24 0.020 +75M plan-3 H25 0.020 +75M plan-4 C2 0.020 +75M plan-4 C3 0.020 +75M plan-4 N1 0.020 +75M plan-4 O13 0.020 +75M plan-5 C2 0.020 +75M plan-5 C25 0.020 +75M plan-5 C9 0.020 +75M plan-5 N1 0.020 +75M plan-6 C19 0.020 +75M plan-6 C23 0.020 +75M plan-6 C6 0.020 +75M plan-6 N18 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +75M ring-1 C4 NO +75M ring-1 C2 NO +75M ring-1 N1 NO +75M ring-1 C3 NO +75M ring-1 N8 NO +75M ring-1 C9 NO +75M ring-2 C4 YES +75M ring-2 C6 YES +75M ring-2 C3 YES +75M ring-2 N5 YES +75M ring-2 N7 YES +75M ring-3 N8 YES +75M ring-3 C9 YES +75M ring-3 N10 YES +75M ring-3 C11 YES +75M ring-3 C12 YES +75M ring-4 N18 NO +75M ring-4 C19 NO +75M ring-4 C20 NO +75M ring-4 C21 NO +75M ring-4 C22 NO +75M ring-4 C23 NO +75M ring-5 C26 YES +75M ring-5 C27 YES +75M ring-5 C28 YES +75M ring-5 C29 YES +75M ring-5 C30 YES +75M ring-5 C31 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -75M SMILES ACDLabs 12.01 c12n5ccnc5N(C(c1n(c(n2)N3CC(CCC3)N)CC#CC)=O)Cc4ccc(C#N)cc4 -75M InChI InChI 1.03 InChI=1S/C24H24N8O/c1-2-3-12-30-20-21(28-24(30)29-11-4-5-19(26)16-29)31-13-10-27-23(31)32(22(20)33)15-18-8-6-17(14-25)7-9-18/h6-10,13,19H,4-5,11-12,15-16,26H2,1H3/t19-/m1/s1 -75M InChIKey InChI 1.03 KWDNXNYGKOAJBG-LJQANCHMSA-N -75M SMILES_CANONICAL CACTVS 3.385 CC#CCn1c(nc2n3ccnc3N(Cc4ccc(cc4)C#N)C(=O)c12)N5CCC[C@@H](N)C5 -75M SMILES CACTVS 3.385 CC#CCn1c(nc2n3ccnc3N(Cc4ccc(cc4)C#N)C(=O)c12)N5CCC[CH](N)C5 -75M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 CC#CCn1c2c(nc1N3CCC[C@H](C3)N)-n4ccnc4N(C2=O)Cc5ccc(cc5)C#N -75M SMILES "OpenEye OEToolkits" 2.0.5 CC#CCn1c2c(nc1N3CCCC(C3)N)-n4ccnc4N(C2=O)Cc5ccc(cc5)C#N +75M SMILES ACDLabs 12.01 "c12n5ccnc5N(C(c1n(c(n2)N3CC(CCC3)N)CC#CC)=O)Cc4ccc(C#N)cc4" +75M InChI InChI 1.03 "InChI=1S/C24H24N8O/c1-2-3-12-30-20-21(28-24(30)29-11-4-5-19(26)16-29)31-13-10-27-23(31)32(22(20)33)15-18-8-6-17(14-25)7-9-18/h6-10,13,19H,4-5,11-12,15-16,26H2,1H3/t19-/m1/s1" +75M InChIKey InChI 1.03 KWDNXNYGKOAJBG-LJQANCHMSA-N +75M SMILES_CANONICAL CACTVS 3.385 "CC#CCn1c(nc2n3ccnc3N(Cc4ccc(cc4)C#N)C(=O)c12)N5CCC[C@@H](N)C5" +75M SMILES CACTVS 3.385 "CC#CCn1c(nc2n3ccnc3N(Cc4ccc(cc4)C#N)C(=O)c12)N5CCC[CH](N)C5" +75M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC#CCn1c2c(nc1N3CCC[C@H](C3)N)-n4ccnc4N(C2=O)Cc5ccc(cc5)C#N" +75M SMILES "OpenEye OEToolkits" 2.0.5 "CC#CCn1c2c(nc1N3CCCC(C3)N)-n4ccnc4N(C2=O)Cc5ccc(cc5)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -75M acedrg 243 "dictionary generator" -75M acedrg_database 11 "data source" -75M rdkit 2017.03.2 "Chemoinformatics tool" -75M refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +75M acedrg 326 "dictionary generator" +75M acedrg_database 12 "data source" +75M rdkit 2023.03.3 "Chemoinformatics tool" +75M servalcat 0.4.120 'optimization tool' diff --git a/7/76C.cif b/7/76C.cif index 1656a51b3..916a2f191 100644 --- a/7/76C.cif +++ b/7/76C.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,132 +7,189 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -76C 76C 2,4-bis(azanyl)-6-[[(1~{S})-1-[5-chloranyl-3-(5-fluoranyl-4-methyl-pyridin-3-yl)-4-oxidanylidene-quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile NON-POLYMER 50 33 . -# +76C 76C "2,4-bis(azanyl)-6-[[(1~{S})-1-[5-chloranyl-3-(5-fluoranyl-4-methyl-pyridin-3-yl)-4-oxidanylidene-quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile" NON-POLYMER 50 33 . + data_comp_76C -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -76C C10 C CSP 0 -8.714 27.946 141.222 -76C C13 C CH3 0 -13.538 28.732 142.290 -76C C17 C CR66 0 -11.604 32.087 145.556 -76C C20 C CR6 0 -11.176 32.700 146.774 -76C C21 C CR16 0 -10.204 32.142 147.552 -76C C22 C CR16 0 -9.593 30.931 147.164 -76C C26 C CR6 0 -13.935 32.368 142.614 -76C C01 C CR6 0 -10.271 29.899 140.881 -76C C02 C CR6 0 -8.966 29.299 140.792 -76C C03 C CR6 0 -7.896 30.092 140.257 -76C N04 N NRD6 0 -8.129 31.352 139.856 -76C C05 C CR6 0 -9.386 31.820 139.980 -76C N06 N NRD6 0 -10.461 31.167 140.464 -76C N07 N NH2 0 -6.644 29.622 140.134 -76C N08 N NH2 0 -9.592 33.081 139.573 -76C N09 N NH1 0 -11.340 29.216 141.371 -76C N11 N NSP 0 -8.508 26.842 141.473 -76C C12 C CH1 0 -12.528 29.832 141.978 -76C C14 C CR6 0 -12.225 30.659 143.227 -76C N15 N NR6 0 -12.908 31.850 143.505 -76C C16 C CR6 0 -12.636 32.616 144.664 -76C C18 C CR66 0 -10.970 30.864 145.186 -76C N19 N NRD6 0 -11.314 30.181 144.017 -76C C23 C CR16 0 -9.967 30.307 146.010 -76C CL2 CL CL 0 -11.870 34.194 147.335 -76C O25 O O 0 -13.253 33.651 144.864 -76C C27 C CR16 0 -13.559 33.150 141.524 -76C N28 N NRD6 0 -14.454 33.659 140.667 -76C C29 C CR16 0 -15.755 33.414 140.868 -76C C30 C CR6 0 -16.207 32.652 141.930 -76C C31 C CR6 0 -15.293 32.110 142.829 -76C C32 C CH3 0 -15.765 31.277 144.000 -76C F33 F F 0 -17.529 32.436 142.088 -76C H1 H H 0 -14.378 29.131 142.572 -76C H2 H H 0 -13.193 28.166 143.002 -76C H3 H H 0 -13.688 28.193 141.493 -76C H4 H H 0 -9.935 32.565 148.355 -76C H5 H H 0 -8.921 30.551 147.707 -76C H6 H H 0 -5.993 29.988 140.595 -76C H7 H H 0 -6.480 28.951 139.594 -76C H8 H H 0 -9.936 33.667 140.128 -76C H9 H H 0 -9.382 33.316 138.755 -76C H10 H H 0 -11.331 28.320 141.296 -76C H11 H H 0 -12.942 30.402 141.291 -76C H12 H H 0 -9.554 29.498 145.756 -76C H13 H H 0 -12.641 33.319 141.383 -76C H14 H H 0 -16.381 33.771 140.270 -76C H15 H H 0 -15.078 30.642 144.254 -76C H16 H H 0 -16.569 30.792 143.756 -76C H17 H H 0 -15.958 31.859 144.753 +76C C10 C1 C CSP 0 -8.740 27.856 140.488 +76C C13 C2 C CH3 0 -13.442 28.765 142.095 +76C C17 C3 C CR66 0 -11.761 31.896 145.624 +76C C20 C4 C CR6 0 -11.406 32.422 146.910 +76C C21 C5 C CR16 0 -10.449 31.832 147.684 +76C C22 C6 C CR16 0 -9.785 30.684 147.232 +76C C26 C7 C CR6 0 -13.975 32.404 142.638 +76C C01 C8 C CR6 0 -10.058 29.948 140.861 +76C C02 C9 C CR6 0 -8.880 29.282 140.405 +76C C03 C10 C CR6 0 -7.840 30.076 139.856 +76C N04 N1 N N20 0 -7.970 31.407 139.777 +76C C05 C11 C CR6 0 -9.113 31.941 140.235 +76C N06 N2 N N20 0 -10.157 31.287 140.769 +76C N07 N3 N NH2 0 -6.688 29.562 139.392 +76C N08 N4 N NH2 0 -9.226 33.276 140.148 +76C N09 N5 N NH1 0 -11.105 29.263 141.406 +76C N11 N6 N NSP 0 -8.628 26.721 140.554 +76C C12 C12 C CH1 0 -12.377 29.840 141.883 +76C C14 C13 C CR6 0 -12.222 30.682 143.149 +76C N15 N7 N NH0 0 -13.027 31.758 143.536 +76C C16 C14 C CR6 0 -12.769 32.465 144.733 +76C C18 C15 C CR66 0 -11.071 30.735 145.195 +76C N19 N8 N N20 0 -11.334 30.141 143.967 +76C C23 C16 C CR16 0 -10.086 30.147 146.016 +76C CL2 CL1 CL CL 0 -12.130 33.835 147.620 +76C O25 O1 O O 0 -13.422 33.461 144.996 +76C C27 C17 C CR16 0 -13.513 32.984 141.457 +76C N28 N9 N N20 0 -14.315 33.575 140.570 +76C C29 C18 C CR16 0 -15.628 33.551 140.767 +76C C30 C19 C CR6 0 -16.187 32.951 141.871 +76C C31 C20 C CR6 0 -15.368 32.342 142.818 +76C C32 C21 C CH3 0 -15.991 31.682 144.026 +76C F33 F1 F F 0 -17.529 32.958 142.021 +76C H1 H1 H H 0 -14.262 29.179 142.416 +76C H2 H2 H H 0 -13.126 28.121 142.752 +76C H3 H3 H H 0 -13.617 28.311 141.253 +76C H4 H4 H H 0 -10.239 32.207 148.530 +76C H5 H5 H H 0 -9.124 30.280 147.771 +76C H6 H6 H H 0 -6.076 30.096 139.063 +76C H7 H7 H H 0 -6.524 28.704 139.407 +76C H8 H8 H H 0 -9.953 33.680 140.432 +76C H9 H9 H H 0 -8.574 33.756 139.807 +76C H10 H10 H H 0 -11.018 28.374 141.506 +76C H11 H11 H H 0 -12.715 30.417 141.156 +76C H12 H12 H H 0 -9.635 29.373 145.719 +76C H13 H13 H H 0 -12.580 33.024 141.314 +76C H14 H14 H H 0 -16.193 33.957 140.133 +76C H15 H15 H H 0 -15.401 30.991 144.368 +76C H16 H16 H H 0 -16.839 31.276 143.780 +76C H17 H17 H H 0 -16.142 32.347 144.718 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +76C C10 C(C[6a]C[6a]2)(N) +76C C13 C(CC[6a]HN)(H)3 +76C C17 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]Cl)(C[6a]N[6a]O){2|H<1>,3|C<3>} +76C C20 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(Cl){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<1>} +76C C21 C[6a](C[6a]C[6a,6a]Cl)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +76C C22 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|N<2>} +76C C26 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(N[6a]C[6a]2){1|C<4>,1|F<1>,1|N<2>,1|O<1>,2|C<3>} +76C C01 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NCH){1|N<2>,2|N<3>} +76C C02 C[6a](C[6a]N[6a]N)2(CN){1|C<3>} +76C C03 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|N<2>,2|N<3>} +76C N04 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +76C C05 C[6a](N[6a]C[6a])2(NHH){1|C<3>,2|N<3>} +76C N06 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +76C N07 N(C[6a]C[6a]N[6a])(H)2 +76C N08 N(C[6a]N[6a]2)(H)2 +76C N09 N(C[6a]C[6a]N[6a])(CC[6a]CH)(H) +76C N11 N(CC[6a]) +76C C12 C(C[6a]N[6a]2)(NC[6a]H)(CH3)(H) +76C C14 C[6a](N[6a]C[6a,6a])(N[6a]C[6a]2)(CCHN){1|O<1>,4|C<3>} +76C N15 N[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(C[6a]N[6a]C){1|C<4>,1|H<1>,1|N<2>,3|C<3>} +76C C16 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O){1|Cl<1>,1|C<4>,1|N<2>,4|C<3>} +76C C18 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>} +76C N19 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]C){1|H<1>,4|C<3>} +76C C23 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +76C CL2 Cl(C[6a]C[6a,6a]C[6a]) +76C O25 O(C[6a]C[6a,6a]N[6a]) +76C C27 C[6a](C[6a]C[6a]N[6a])(N[6a]C[6a])(H){1|C<4>,1|H<1>,3|C<3>} +76C N28 N[6a](C[6a]C[6a]H)2{1|C<3>,1|F<1>,1|N<3>} +76C C29 C[6a](C[6a]C[6a]F)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +76C C30 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(F){1|C<3>,1|N<3>} +76C C31 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]F)(CH3){1|N<2>,2|C<3>,2|H<1>} +76C C32 C(C[6a]C[6a]2)(H)3 +76C F33 F(C[6a]C[6a]2) +76C H1 H(CCHH) +76C H2 H(CCHH) +76C H3 H(CCHH) +76C H4 H(C[6a]C[6a]2) +76C H5 H(C[6a]C[6a]2) +76C H6 H(NC[6a]H) +76C H7 H(NC[6a]H) +76C H8 H(NC[6a]H) +76C H9 H(NC[6a]H) +76C H10 H(NC[6a]C) +76C H11 H(CC[6a]CN) +76C H12 H(C[6a]C[6a,6a]C[6a]) +76C H13 H(C[6a]C[6a]N[6a]) +76C H14 H(C[6a]C[6a]N[6a]) +76C H15 H(CC[6a]HH) +76C H16 H(CC[6a]HH) +76C H17 H(CC[6a]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -76C C03 N07 SINGLE n 1.343 0.0100 1.343 0.0100 -76C C03 N04 SINGLE y 1.339 0.0100 1.339 0.0100 -76C N04 C05 DOUBLE y 1.342 0.0100 1.342 0.0100 -76C C05 N08 SINGLE n 1.341 0.0100 1.341 0.0100 -76C C02 C03 DOUBLE y 1.433 0.0100 1.433 0.0100 -76C C05 N06 SINGLE y 1.342 0.0100 1.342 0.0100 -76C C10 C02 SINGLE n 1.440 0.0102 1.440 0.0102 -76C C01 C02 SINGLE y 1.433 0.0100 1.433 0.0100 -76C C01 N06 DOUBLE y 1.341 0.0100 1.341 0.0100 -76C C10 N11 TRIPLE n 1.149 0.0200 1.149 0.0200 -76C C01 N09 SINGLE n 1.347 0.0155 1.347 0.0155 -76C N28 C29 SINGLE y 1.330 0.0127 1.330 0.0127 -76C C27 N28 DOUBLE y 1.333 0.0115 1.333 0.0115 -76C C29 C30 DOUBLE y 1.378 0.0116 1.378 0.0116 -76C N09 C12 SINGLE n 1.460 0.0143 1.460 0.0143 -76C C30 F33 SINGLE n 1.348 0.0100 1.348 0.0100 -76C C26 C27 SINGLE y 1.390 0.0107 1.390 0.0107 -76C C30 C31 SINGLE y 1.385 0.0121 1.385 0.0121 -76C C13 C12 SINGLE n 1.524 0.0100 1.524 0.0100 -76C C12 C14 SINGLE n 1.517 0.0134 1.517 0.0134 -76C C26 C31 DOUBLE y 1.394 0.0100 1.394 0.0100 -76C C26 N15 SINGLE n 1.450 0.0100 1.450 0.0100 -76C C31 C32 SINGLE n 1.507 0.0128 1.507 0.0128 -76C C14 N15 SINGLE y 1.389 0.0100 1.389 0.0100 -76C C14 N19 DOUBLE y 1.292 0.0100 1.292 0.0100 -76C N15 C16 SINGLE y 1.408 0.0100 1.408 0.0100 -76C C18 N19 SINGLE y 1.394 0.0100 1.394 0.0100 -76C C16 O25 DOUBLE n 1.220 0.0100 1.220 0.0100 -76C C17 C16 SINGLE y 1.458 0.0100 1.458 0.0100 -76C C17 C18 SINGLE y 1.421 0.0100 1.421 0.0100 -76C C18 C23 DOUBLE y 1.410 0.0100 1.410 0.0100 -76C C17 C20 DOUBLE y 1.420 0.0101 1.420 0.0101 -76C C22 C23 SINGLE y 1.362 0.0100 1.362 0.0100 -76C C20 CL2 SINGLE n 1.739 0.0101 1.739 0.0101 -76C C20 C21 SINGLE y 1.361 0.0100 1.361 0.0100 -76C C21 C22 DOUBLE y 1.406 0.0151 1.406 0.0151 -76C C13 H1 SINGLE n 1.089 0.0100 0.973 0.0168 -76C C13 H2 SINGLE n 1.089 0.0100 0.973 0.0168 -76C C13 H3 SINGLE n 1.089 0.0100 0.973 0.0168 -76C C21 H4 SINGLE n 1.082 0.0130 0.946 0.0100 -76C C22 H5 SINGLE n 1.082 0.0130 0.944 0.0191 -76C N07 H6 SINGLE n 1.016 0.0100 0.877 0.0200 -76C N07 H7 SINGLE n 1.016 0.0100 0.877 0.0200 -76C N08 H8 SINGLE n 1.016 0.0100 0.877 0.0200 -76C N08 H9 SINGLE n 1.016 0.0100 0.877 0.0200 -76C N09 H10 SINGLE n 1.016 0.0100 0.900 0.0200 -76C C12 H11 SINGLE n 1.089 0.0100 0.989 0.0189 -76C C23 H12 SINGLE n 1.082 0.0130 0.943 0.0197 -76C C27 H13 SINGLE n 1.082 0.0130 0.944 0.0200 -76C C29 H14 SINGLE n 1.082 0.0130 0.936 0.0100 -76C C32 H15 SINGLE n 1.089 0.0100 0.971 0.0135 -76C C32 H16 SINGLE n 1.089 0.0100 0.971 0.0135 -76C C32 H17 SINGLE n 1.089 0.0100 0.971 0.0135 +76C C03 N07 SINGLE n 1.340 0.0100 1.340 0.0100 +76C C03 N04 SINGLE y 1.340 0.0100 1.340 0.0100 +76C N04 C05 DOUBLE y 1.343 0.0100 1.343 0.0100 +76C C05 N08 SINGLE n 1.340 0.0100 1.340 0.0100 +76C C02 C03 DOUBLE y 1.415 0.0120 1.415 0.0120 +76C C05 N06 SINGLE y 1.343 0.0100 1.343 0.0100 +76C C10 C02 SINGLE n 1.433 0.0100 1.433 0.0100 +76C C01 C02 SINGLE y 1.418 0.0136 1.418 0.0136 +76C C01 N06 DOUBLE y 1.342 0.0100 1.342 0.0100 +76C C10 N11 TRIPLE n 1.143 0.0104 1.143 0.0104 +76C C01 N09 SINGLE n 1.347 0.0136 1.347 0.0136 +76C N28 C29 SINGLE y 1.329 0.0100 1.329 0.0100 +76C C27 N28 DOUBLE y 1.333 0.0100 1.333 0.0100 +76C C29 C30 DOUBLE y 1.378 0.0151 1.378 0.0151 +76C N09 C12 SINGLE n 1.463 0.0125 1.463 0.0125 +76C C30 F33 SINGLE n 1.350 0.0104 1.350 0.0104 +76C C26 C27 SINGLE y 1.389 0.0115 1.389 0.0115 +76C C30 C31 SINGLE y 1.392 0.0110 1.392 0.0110 +76C C13 C12 SINGLE n 1.524 0.0113 1.524 0.0113 +76C C12 C14 SINGLE n 1.519 0.0100 1.519 0.0100 +76C C26 C31 DOUBLE y 1.398 0.0104 1.398 0.0104 +76C C26 N15 SINGLE n 1.447 0.0100 1.447 0.0100 +76C C31 C32 SINGLE n 1.506 0.0109 1.506 0.0109 +76C C14 N15 SINGLE y 1.388 0.0100 1.388 0.0100 +76C C14 N19 DOUBLE y 1.317 0.0143 1.317 0.0143 +76C N15 C16 SINGLE y 1.408 0.0100 1.408 0.0100 +76C C18 N19 SINGLE y 1.391 0.0100 1.391 0.0100 +76C C16 O25 DOUBLE n 1.220 0.0100 1.220 0.0100 +76C C17 C16 SINGLE y 1.459 0.0100 1.459 0.0100 +76C C17 C18 SINGLE y 1.419 0.0100 1.419 0.0100 +76C C18 C23 DOUBLE y 1.410 0.0100 1.410 0.0100 +76C C17 C20 DOUBLE y 1.417 0.0200 1.417 0.0200 +76C C22 C23 SINGLE y 1.364 0.0113 1.364 0.0113 +76C C20 CL2 SINGLE n 1.738 0.0100 1.738 0.0100 +76C C20 C21 SINGLE y 1.365 0.0100 1.365 0.0100 +76C C21 C22 DOUBLE y 1.403 0.0120 1.403 0.0120 +76C C13 H1 SINGLE n 1.092 0.0100 0.973 0.0157 +76C C13 H2 SINGLE n 1.092 0.0100 0.973 0.0157 +76C C13 H3 SINGLE n 1.092 0.0100 0.973 0.0157 +76C C21 H4 SINGLE n 1.085 0.0150 0.949 0.0192 +76C C22 H5 SINGLE n 1.085 0.0150 0.944 0.0200 +76C N07 H6 SINGLE n 1.013 0.0120 0.875 0.0200 +76C N07 H7 SINGLE n 1.013 0.0120 0.875 0.0200 +76C N08 H8 SINGLE n 1.013 0.0120 0.877 0.0200 +76C N08 H9 SINGLE n 1.013 0.0120 0.877 0.0200 +76C N09 H10 SINGLE n 1.013 0.0120 0.899 0.0200 +76C C12 H11 SINGLE n 1.092 0.0100 0.994 0.0182 +76C C23 H12 SINGLE n 1.085 0.0150 0.944 0.0200 +76C C27 H13 SINGLE n 1.085 0.0150 0.945 0.0200 +76C C29 H14 SINGLE n 1.085 0.0150 0.941 0.0106 +76C C32 H15 SINGLE n 1.092 0.0100 0.972 0.0144 +76C C32 H16 SINGLE n 1.092 0.0100 0.972 0.0144 +76C C32 H17 SINGLE n 1.092 0.0100 0.972 0.0144 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -141,92 +197,93 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -76C C02 C10 N11 177.968 1.50 -76C C12 C13 H1 109.523 1.50 -76C C12 C13 H2 109.523 1.50 -76C C12 C13 H3 109.523 1.50 -76C H1 C13 H2 109.407 1.50 -76C H1 C13 H3 109.407 1.50 -76C H2 C13 H3 109.407 1.50 -76C C16 C17 C18 119.416 1.50 -76C C16 C17 C20 123.206 1.75 -76C C18 C17 C20 117.379 1.50 -76C C17 C20 CL2 120.067 1.69 -76C C17 C20 C21 121.721 1.50 -76C CL2 C20 C21 118.210 1.50 -76C C20 C21 C22 119.935 1.50 -76C C20 C21 H4 120.338 1.50 -76C C22 C21 H4 119.727 1.50 -76C C23 C22 C21 120.637 1.50 -76C C23 C22 H5 119.771 1.50 -76C C21 C22 H5 119.592 1.50 -76C C27 C26 C31 120.070 1.50 -76C C27 C26 N15 119.829 1.53 -76C C31 C26 N15 120.101 1.83 -76C C02 C01 N06 120.639 1.50 -76C C02 C01 N09 120.820 1.50 -76C N06 C01 N09 118.541 1.87 -76C C03 C02 C10 120.222 2.02 -76C C03 C02 C01 119.556 1.50 -76C C10 C02 C01 120.222 2.02 -76C N07 C03 N04 117.563 1.55 -76C N07 C03 C02 121.798 1.50 -76C N04 C03 C02 120.639 1.50 -76C C03 N04 C05 117.002 1.50 -76C N04 C05 N08 116.554 1.50 -76C N04 C05 N06 126.892 1.50 -76C N08 C05 N06 116.554 1.50 -76C C05 N06 C01 115.272 1.50 -76C C03 N07 H6 119.860 1.50 -76C C03 N07 H7 119.860 1.50 -76C H6 N07 H7 120.280 1.85 -76C C05 N08 H8 119.826 1.50 -76C C05 N08 H9 119.826 1.50 -76C H8 N08 H9 120.348 1.96 -76C C01 N09 C12 124.401 1.50 -76C C01 N09 H10 117.520 1.50 -76C C12 N09 H10 118.079 2.09 -76C N09 C12 C13 108.234 1.98 -76C N09 C12 C14 112.551 2.18 -76C N09 C12 H11 107.978 1.50 -76C C13 C12 C14 111.525 1.84 -76C C13 C12 H11 107.325 1.91 -76C C14 C12 H11 109.184 1.50 -76C C12 C14 N15 119.309 2.34 -76C C12 C14 N19 118.031 1.52 -76C N15 C14 N19 122.660 1.50 -76C C26 N15 C14 120.917 1.50 -76C C26 N15 C16 117.352 1.50 -76C C14 N15 C16 121.731 1.50 -76C N15 C16 O25 119.945 1.50 -76C N15 C16 C17 115.978 1.50 -76C O25 C16 C17 124.076 1.50 -76C N19 C18 C17 121.856 1.50 -76C N19 C18 C23 118.406 1.50 -76C C17 C18 C23 119.738 1.50 -76C C14 N19 C18 118.359 1.50 -76C C18 C23 C22 120.590 1.50 -76C C18 C23 H12 119.421 1.50 -76C C22 C23 H12 119.989 1.50 -76C N28 C27 C26 122.003 1.50 -76C N28 C27 H13 119.238 1.50 -76C C26 C27 H13 118.759 1.50 -76C C29 N28 C27 117.547 1.50 -76C N28 C29 C30 121.507 1.50 -76C N28 C29 H14 119.336 1.50 -76C C30 C29 H14 119.157 1.50 -76C C29 C30 F33 120.231 1.51 -76C C29 C30 C31 119.821 1.50 -76C F33 C30 C31 119.948 1.50 -76C C30 C31 C26 119.052 1.50 -76C C30 C31 C32 120.450 1.50 -76C C26 C31 C32 120.498 1.50 -76C C31 C32 H15 109.580 1.50 -76C C31 C32 H16 109.580 1.50 -76C C31 C32 H17 109.580 1.50 -76C H15 C32 H16 109.348 1.50 -76C H15 C32 H17 109.348 1.50 -76C H16 C32 H17 109.348 1.50 +76C C02 C10 N11 180.000 3.00 +76C C12 C13 H1 109.434 1.50 +76C C12 C13 H2 109.434 1.50 +76C C12 C13 H3 109.434 1.50 +76C H1 C13 H2 109.412 1.50 +76C H1 C13 H3 109.412 1.50 +76C H2 C13 H3 109.412 1.50 +76C C16 C17 C18 119.416 1.50 +76C C16 C17 C20 122.936 3.00 +76C C18 C17 C20 117.648 1.53 +76C C17 C20 CL2 120.423 2.68 +76C C17 C20 C21 121.580 1.50 +76C CL2 C20 C21 117.997 3.00 +76C C20 C21 C22 120.124 1.50 +76C C20 C21 H4 119.425 3.00 +76C C22 C21 H4 120.450 2.85 +76C C23 C22 C21 120.532 1.50 +76C C23 C22 H5 119.662 1.50 +76C C21 C22 H5 119.806 2.23 +76C C27 C26 C31 118.715 1.50 +76C C27 C26 N15 120.804 2.82 +76C C31 C26 N15 120.481 3.00 +76C C02 C01 N06 120.914 1.50 +76C C02 C01 N09 121.527 1.50 +76C N06 C01 N09 117.559 3.00 +76C C03 C02 C10 120.983 3.00 +76C C03 C02 C01 118.034 2.02 +76C C10 C02 C01 120.983 3.00 +76C N07 C03 N04 116.873 1.50 +76C N07 C03 C02 122.213 1.50 +76C N04 C03 C02 120.914 1.50 +76C C03 N04 C05 117.185 1.50 +76C N04 C05 N08 116.370 1.50 +76C N04 C05 N06 127.260 1.50 +76C N08 C05 N06 116.370 1.50 +76C C05 N06 C01 115.693 1.50 +76C C03 N07 H6 119.897 3.00 +76C C03 N07 H7 119.897 3.00 +76C H6 N07 H7 120.206 3.00 +76C C05 N08 H8 119.879 3.00 +76C C05 N08 H9 119.879 3.00 +76C H8 N08 H9 120.242 3.00 +76C C01 N09 C12 124.876 1.69 +76C C01 N09 H10 117.868 3.00 +76C C12 N09 H10 117.255 3.00 +76C N09 C12 C13 108.939 3.00 +76C N09 C12 C14 112.368 3.00 +76C N09 C12 H11 107.849 1.50 +76C C13 C12 C14 111.565 3.00 +76C C13 C12 H11 107.306 1.66 +76C C14 C12 H11 107.947 2.35 +76C C12 C14 N15 119.136 3.00 +76C C12 C14 N19 118.369 3.00 +76C N15 C14 N19 122.495 1.50 +76C C26 N15 C14 120.693 1.50 +76C C26 N15 C16 117.420 1.79 +76C C14 N15 C16 121.886 1.50 +76C N15 C16 O25 120.086 1.50 +76C N15 C16 C17 115.917 1.50 +76C O25 C16 C17 123.997 1.50 +76C N19 C18 C17 121.858 1.50 +76C N19 C18 C23 118.489 1.50 +76C C17 C18 C23 119.653 1.50 +76C C14 N19 C18 118.427 1.50 +76C C18 C23 C22 120.464 1.50 +76C C18 C23 H12 119.516 1.50 +76C C22 C23 H12 120.020 1.50 +76C N28 C27 C26 122.219 1.67 +76C N28 C27 H13 119.002 1.50 +76C C26 C27 H13 118.779 1.50 +76C C29 N28 C27 117.850 2.04 +76C N28 C29 C30 121.841 1.50 +76C N28 C29 H14 119.074 1.50 +76C C30 C29 H14 119.085 1.50 +76C C29 C30 F33 119.913 1.65 +76C C29 C30 C31 120.072 1.50 +76C F33 C30 C31 120.015 2.30 +76C C30 C31 C26 119.303 1.50 +76C C30 C31 C32 120.259 1.50 +76C C26 C31 C32 120.438 1.50 +76C C31 C32 H15 109.574 1.50 +76C C31 C32 H16 109.574 1.50 +76C C31 C32 H17 109.574 1.50 +76C H15 C32 H16 109.334 1.91 +76C H15 C32 H17 109.334 1.91 +76C H16 C32 H17 109.334 1.91 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -237,38 +294,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -76C other_tor_1 N11 C10 C02 C03 90.000 10.0 1 -76C const_12 N08 C05 N04 C03 180.000 10.0 2 -76C const_14 N08 C05 N06 C01 180.000 10.0 2 -76C sp2_sp2_5 N04 C05 N08 H8 180.000 5.0 2 -76C sp2_sp3_1 C01 N09 C12 C13 0.000 10.0 6 -76C sp2_sp3_7 N15 C14 C12 N09 150.000 10.0 6 -76C const_26 C12 C14 N15 C26 0.000 10.0 2 -76C const_28 C12 C14 N19 C18 180.000 10.0 2 -76C const_22 O25 C16 N15 C26 0.000 10.0 2 -76C sp3_sp3_1 N09 C12 C13 H1 180.000 10.0 3 -76C const_29 C17 C18 N19 C14 0.000 10.0 2 -76C const_37 N19 C18 C23 C22 180.000 10.0 2 -76C const_55 C26 C27 N28 C29 0.000 10.0 2 -76C const_57 C30 C29 N28 C27 0.000 10.0 2 -76C const_60 N28 C29 C30 F33 180.000 10.0 2 -76C const_66 F33 C30 C31 C32 0.000 10.0 2 -76C const_17 O25 C16 C17 C18 180.000 10.0 2 -76C const_31 C16 C17 C18 N19 0.000 10.0 2 -76C const_76 C16 C17 C20 CL2 0.000 10.0 2 -76C sp2_sp3_13 C30 C31 C32 H15 150.000 10.0 6 -76C const_49 CL2 C20 C21 C22 180.000 10.0 2 -76C const_43 C20 C21 C22 C23 0.000 10.0 2 -76C const_39 C21 C22 C23 C18 0.000 10.0 2 -76C sp2_sp2_13 C27 C26 N15 C14 180.000 5.0 2 -76C const_51 C31 C26 C27 N28 0.000 10.0 2 -76C const_70 C27 C26 C31 C32 180.000 10.0 2 -76C const_68 N09 C01 N06 C05 180.000 10.0 2 -76C sp2_sp2_9 C02 C01 N09 C12 180.000 5.0 2 -76C const_sp2_sp2_4 N09 C01 C02 C10 0.000 5.0 2 -76C const_sp2_sp2_8 C10 C02 C03 N07 0.000 5.0 2 -76C const_10 N07 C03 N04 C05 180.000 10.0 2 -76C sp2_sp2_3 N04 C03 N07 H6 0.000 5.0 2 +76C const_0 N08 C05 N04 C03 180.000 0.0 1 +76C const_1 N08 C05 N06 C01 180.000 0.0 1 +76C sp2_sp2_1 N04 C05 N08 H8 180.000 5.0 2 +76C sp2_sp3_1 C01 N09 C12 C13 0.000 20.0 6 +76C sp2_sp3_2 N15 C14 C12 N09 150.000 20.0 6 +76C const_2 C12 C14 N15 C26 0.000 0.0 1 +76C const_3 C12 C14 N19 C18 180.000 0.0 1 +76C const_4 O25 C16 N15 C26 0.000 0.0 1 +76C sp3_sp3_1 N09 C12 C13 H1 180.000 10.0 3 +76C const_5 C17 C18 N19 C14 0.000 0.0 1 +76C const_6 N19 C18 C23 C22 180.000 0.0 1 +76C const_7 C26 C27 N28 C29 0.000 0.0 1 +76C const_8 C30 C29 N28 C27 0.000 0.0 1 +76C const_9 N28 C29 C30 F33 180.000 0.0 1 +76C const_10 F33 C30 C31 C32 0.000 0.0 1 +76C const_11 O25 C16 C17 C18 180.000 0.0 1 +76C const_12 C16 C17 C18 N19 0.000 0.0 1 +76C const_13 C16 C17 C20 CL2 0.000 0.0 1 +76C sp2_sp3_3 C30 C31 C32 H15 150.000 20.0 6 +76C const_14 CL2 C20 C21 C22 180.000 0.0 1 +76C const_15 C20 C21 C22 C23 0.000 0.0 1 +76C const_16 C21 C22 C23 C18 0.000 0.0 1 +76C sp2_sp2_2 C27 C26 N15 C14 180.000 5.0 2 +76C const_17 C31 C26 C27 N28 0.000 0.0 1 +76C const_18 C27 C26 C31 C32 180.000 0.0 1 +76C const_19 N09 C01 N06 C05 180.000 0.0 1 +76C sp2_sp2_3 C02 C01 N09 C12 180.000 5.0 2 +76C const_20 N09 C01 C02 C10 0.000 0.0 1 +76C const_21 C10 C02 C03 N07 0.000 0.0 1 +76C const_22 N07 C03 N04 C05 180.000 0.0 1 +76C sp2_sp2_4 N04 C03 N07 H6 0.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -277,80 +334,119 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -76C chir_1 C12 N09 C14 C13 positive +76C chir_1 C12 N09 C14 C13 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -76C plan-1 C12 0.020 -76C plan-1 C14 0.020 -76C plan-1 C16 0.020 -76C plan-1 C17 0.020 -76C plan-1 C18 0.020 -76C plan-1 C20 0.020 -76C plan-1 C21 0.020 -76C plan-1 C22 0.020 -76C plan-1 C23 0.020 -76C plan-1 C26 0.020 -76C plan-1 CL2 0.020 -76C plan-1 H12 0.020 -76C plan-1 H4 0.020 -76C plan-1 H5 0.020 -76C plan-1 N15 0.020 -76C plan-1 N19 0.020 -76C plan-1 O25 0.020 -76C plan-2 C01 0.020 -76C plan-2 C02 0.020 -76C plan-2 C03 0.020 -76C plan-2 C05 0.020 -76C plan-2 C10 0.020 -76C plan-2 N04 0.020 -76C plan-2 N06 0.020 -76C plan-2 N07 0.020 -76C plan-2 N08 0.020 -76C plan-2 N09 0.020 -76C plan-3 C26 0.020 -76C plan-3 C27 0.020 -76C plan-3 C29 0.020 -76C plan-3 C30 0.020 -76C plan-3 C31 0.020 -76C plan-3 C32 0.020 -76C plan-3 F33 0.020 -76C plan-3 H13 0.020 -76C plan-3 H14 0.020 -76C plan-3 N15 0.020 -76C plan-3 N28 0.020 -76C plan-4 C03 0.020 -76C plan-4 H6 0.020 -76C plan-4 H7 0.020 -76C plan-4 N07 0.020 -76C plan-5 C05 0.020 -76C plan-5 H8 0.020 -76C plan-5 H9 0.020 -76C plan-5 N08 0.020 -76C plan-6 C01 0.020 -76C plan-6 C12 0.020 -76C plan-6 H10 0.020 -76C plan-6 N09 0.020 +76C plan-1 C01 0.020 +76C plan-1 C02 0.020 +76C plan-1 C03 0.020 +76C plan-1 C05 0.020 +76C plan-1 C10 0.020 +76C plan-1 N04 0.020 +76C plan-1 N06 0.020 +76C plan-1 N07 0.020 +76C plan-1 N08 0.020 +76C plan-1 N09 0.020 +76C plan-2 C12 0.020 +76C plan-2 C14 0.020 +76C plan-2 C16 0.020 +76C plan-2 C17 0.020 +76C plan-2 C18 0.020 +76C plan-2 C20 0.020 +76C plan-2 C23 0.020 +76C plan-2 C26 0.020 +76C plan-2 N15 0.020 +76C plan-2 N19 0.020 +76C plan-2 O25 0.020 +76C plan-3 C16 0.020 +76C plan-3 C17 0.020 +76C plan-3 C18 0.020 +76C plan-3 C20 0.020 +76C plan-3 C21 0.020 +76C plan-3 C22 0.020 +76C plan-3 C23 0.020 +76C plan-3 CL2 0.020 +76C plan-3 H12 0.020 +76C plan-3 H4 0.020 +76C plan-3 H5 0.020 +76C plan-3 N19 0.020 +76C plan-4 C26 0.020 +76C plan-4 C27 0.020 +76C plan-4 C29 0.020 +76C plan-4 C30 0.020 +76C plan-4 C31 0.020 +76C plan-4 C32 0.020 +76C plan-4 F33 0.020 +76C plan-4 H13 0.020 +76C plan-4 H14 0.020 +76C plan-4 N15 0.020 +76C plan-4 N28 0.020 +76C plan-5 C03 0.020 +76C plan-5 H6 0.020 +76C plan-5 H7 0.020 +76C plan-5 N07 0.020 +76C plan-6 C05 0.020 +76C plan-6 H8 0.020 +76C plan-6 H9 0.020 +76C plan-6 N08 0.020 +76C plan-7 C01 0.020 +76C plan-7 C12 0.020 +76C plan-7 H10 0.020 +76C plan-7 N09 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +76C ring-1 C01 YES +76C ring-1 C02 YES +76C ring-1 C03 YES +76C ring-1 N04 YES +76C ring-1 C05 YES +76C ring-1 N06 YES +76C ring-2 C17 YES +76C ring-2 C14 YES +76C ring-2 N15 YES +76C ring-2 C16 YES +76C ring-2 C18 YES +76C ring-2 N19 YES +76C ring-3 C17 YES +76C ring-3 C20 YES +76C ring-3 C21 YES +76C ring-3 C22 YES +76C ring-3 C18 YES +76C ring-3 C23 YES +76C ring-4 C26 YES +76C ring-4 C27 YES +76C ring-4 N28 YES +76C ring-4 C29 YES +76C ring-4 C30 YES +76C ring-4 C31 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -76C InChI InChI 1.03 InChI=1S/C21H17ClFN9O/c1-9-13(23)7-27-8-15(9)32-19(29-14-5-3-4-12(22)16(14)20(32)33)10(2)28-18-11(6-24)17(25)30-21(26)31-18/h3-5,7-8,10H,1-2H3,(H5,25,26,28,30,31)/t10-/m0/s1 -76C InChIKey InChI 1.03 UISOZEPWNXYPCK-JTQLQIEISA-N -76C SMILES_CANONICAL CACTVS 3.385 C[C@H](Nc1nc(N)nc(N)c1C#N)C2=Nc3cccc(Cl)c3C(=O)N2c4cncc(F)c4C -76C SMILES CACTVS 3.385 C[CH](Nc1nc(N)nc(N)c1C#N)C2=Nc3cccc(Cl)c3C(=O)N2c4cncc(F)c4C -76C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1c(cncc1F)N2C(=O)c3c(cccc3Cl)N=C2[C@H](C)Nc4c(c(nc(n4)N)N)C#N -76C SMILES "OpenEye OEToolkits" 2.0.6 Cc1c(cncc1F)N2C(=O)c3c(cccc3Cl)N=C2C(C)Nc4c(c(nc(n4)N)N)C#N +76C InChI InChI 1.03 "InChI=1S/C21H17ClFN9O/c1-9-13(23)7-27-8-15(9)32-19(29-14-5-3-4-12(22)16(14)20(32)33)10(2)28-18-11(6-24)17(25)30-21(26)31-18/h3-5,7-8,10H,1-2H3,(H5,25,26,28,30,31)/t10-/m0/s1" +76C InChIKey InChI 1.03 UISOZEPWNXYPCK-JTQLQIEISA-N +76C SMILES_CANONICAL CACTVS 3.385 "C[C@H](Nc1nc(N)nc(N)c1C#N)C2=Nc3cccc(Cl)c3C(=O)N2c4cncc(F)c4C" +76C SMILES CACTVS 3.385 "C[CH](Nc1nc(N)nc(N)c1C#N)C2=Nc3cccc(Cl)c3C(=O)N2c4cncc(F)c4C" +76C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(cncc1F)N2C(=O)c3c(cccc3Cl)N=C2[C@H](C)Nc4c(c(nc(n4)N)N)C#N" +76C SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(cncc1F)N2C(=O)c3c(cccc3Cl)N=C2C(C)Nc4c(c(nc(n4)N)N)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -76C acedrg 243 "dictionary generator" -76C acedrg_database 11 "data source" -76C rdkit 2017.03.2 "Chemoinformatics tool" -76C refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +76C acedrg 326 "dictionary generator" +76C acedrg_database 12 "data source" +76C rdkit 2023.03.3 "Chemoinformatics tool" +76C servalcat 0.4.120 'optimization tool' diff --git a/7/76Z.cif b/7/76Z.cif index 035d85df5..743a785b6 100644 --- a/7/76Z.cif +++ b/7/76Z.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,111 +7,158 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -76Z 76Z 10-(3-methyl-3-oxidanyl-but-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide NON-POLYMER 40 23 . -# +76Z 76Z "10-(3-methyl-3-oxidanyl-but-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide" NON-POLYMER 40 23 . + data_comp_76Z -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -76Z C4 C CSP 0 42.078 19.621 2.161 -76Z C14 C CR6 0 42.545 17.270 -0.721 -76Z C5 C CR6 0 42.197 18.403 1.403 -76Z C6 C CR16 0 42.086 17.164 2.036 -76Z C11 C CR15 0 43.347 16.908 -4.280 -76Z C7 C CR16 0 42.196 15.990 1.318 -76Z C8 C CR6 0 42.410 16.031 -0.058 -76Z C9 C CH2 0 43.852 14.619 -1.293 -76Z C10 C CH2 0 43.935 15.074 -2.717 -76Z C12 C CR5 0 42.755 18.136 -4.215 -76Z C13 C CR5 0 42.769 17.349 -2.177 -76Z N1 N NRD5 0 42.398 18.387 -2.893 -76Z N2 N NH2 0 43.025 20.323 -5.138 -76Z C3 C CSP 0 41.924 20.643 2.752 -76Z O2 O O 0 41.774 18.811 -6.244 -76Z C16 C C 0 42.480 19.117 -5.278 -76Z N N NT 0 43.362 16.399 -2.997 -76Z O1 O O2 0 42.545 14.908 -0.814 -76Z C15 C CR16 0 42.422 18.448 0.024 -76Z C1 C CT 0 41.663 21.912 3.450 -76Z O O OH1 0 42.786 22.238 4.287 -76Z C2 C CH3 0 40.433 21.780 4.331 -76Z C C CH3 0 41.501 23.034 2.442 -76Z H1 H H 0 41.934 17.126 2.965 -76Z H2 H H 0 43.688 16.472 -5.042 -76Z H3 H H 0 42.120 15.160 1.757 -76Z H4 H H 0 44.529 15.083 -0.757 -76Z H5 H H 0 44.018 13.654 -1.246 -76Z H6 H H 0 43.479 14.417 -3.276 -76Z H7 H H 0 44.875 15.082 -2.983 -76Z H8 H H 0 42.879 20.935 -5.759 -76Z H9 H H 0 43.526 20.505 -4.431 -76Z H10 H H 0 42.497 19.272 -0.404 -76Z H11 H H 0 42.902 21.624 4.863 -76Z H12 H H 0 39.660 21.567 3.780 -76Z H13 H H 0 40.276 22.618 4.798 -76Z H14 H H 0 40.573 21.069 4.980 -76Z H15 H H 0 41.296 23.863 2.909 -76Z H16 H H 0 40.776 22.820 1.830 -76Z H17 H H 0 42.327 23.142 1.940 +76Z C4 C1 C CSP 0 2.645 -0.082 0.569 +76Z C14 C2 C CR6 0 -1.094 0.136 0.915 +76Z C5 C3 C CR6 0 1.333 0.044 1.164 +76Z C6 C4 C CR16 0 1.190 0.203 2.542 +76Z C11 C5 C CR15 0 -4.235 -0.067 -0.927 +76Z C7 C6 C CR16 0 -0.051 0.321 3.112 +76Z C8 C7 C CR6 0 -1.195 0.262 2.324 +76Z C9 C8 C CH2 0 -3.603 0.961 2.473 +76Z C10 C9 C CH2 0 -4.199 -0.068 1.554 +76Z C12 C10 C CR5 0 -3.316 -0.004 -1.935 +76Z C13 C11 C CR5 0 -2.219 0.061 -0.052 +76Z N1 N1 N N20 0 -2.061 0.080 -1.362 +76Z N2 N2 N NH2 0 -4.697 -0.090 -3.906 +76Z C3 C12 C CSP 0 3.730 -0.185 0.077 +76Z O2 O1 O O 0 -2.463 0.057 -4.151 +76Z C16 C13 C C 0 -3.460 -0.010 -3.417 +76Z N N3 N NH0 0 -3.560 -0.027 0.239 +76Z O1 O2 O O 0 -2.383 0.426 2.989 +76Z C15 C14 C CR16 0 0.194 0.013 0.373 +76Z C1 C15 C CT 0 5.071 -0.314 -0.534 +76Z O O3 O OH1 0 5.620 0.992 -0.772 +76Z C2 C16 C CH3 0 4.957 -1.061 -1.857 +76Z C C17 C CH3 0 6.011 -1.009 0.440 +76Z H1 H1 H H 0 1.955 0.229 3.091 +76Z H2 H2 H H 0 -5.172 -0.128 -1.010 +76Z H3 H3 H H 0 -0.131 0.428 4.045 +76Z H4 H4 H H 0 -4.223 1.150 3.208 +76Z H5 H5 H H 0 -3.425 1.789 1.980 +76Z H6 H6 H H 0 -4.083 -0.960 1.939 +76Z H7 H7 H H 0 -5.156 0.113 1.455 +76Z H8 H8 H H 0 -4.806 -0.096 -4.774 +76Z H9 H9 H H 0 -5.399 -0.138 -3.389 +76Z H10 H10 H H 0 0.295 -0.101 -0.551 +76Z H11 H11 H H 0 5.085 1.486 -1.212 +76Z H12 H12 H H 0 5.833 -1.119 -2.279 +76Z H13 H13 H H 0 4.350 -0.581 -2.447 +76Z H14 H14 H H 0 4.611 -1.958 -1.701 +76Z H15 H15 H H 0 6.899 -1.081 0.047 +76Z H16 H16 H H 0 5.673 -1.899 0.647 +76Z H17 H17 H H 0 6.066 -0.489 1.261 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +76Z C4 C(C[6a]C[6a]2)(CC) +76Z C14 C[6a](C[5a]N[5a]2)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<2>,1|C<4>,1|H<1>,3|C<3>} +76Z C5 C[6a](C[6a]C[6a]H)2(CC){1|H<1>,2|C<3>} +76Z C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +76Z C11 C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H){1|C<3>} +76Z C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,2|C<3>} +76Z C8 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(OC){1|C<3>,1|N<2>,1|N<3>,2|H<1>} +76Z C9 C(CN[5a]HH)(OC[6a])(H)2 +76Z C10 C(N[5a]C[5a]2)(CHHO)(H)2 +76Z C12 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CNO){1|C<3>,1|C<4>} +76Z C13 C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a]){1|O<2>,2|H<1>,3|C<3>} +76Z N1 N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>} +76Z N2 N(CC[5a]O)(H)2 +76Z C3 C(CC[6a])(CCCO) +76Z O2 O(CC[5a]N) +76Z C16 C(C[5a]C[5a]N[5a])(NHH)(O) +76Z N N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCHH){3|C<3>} +76Z O1 O(C[6a]C[6a]2)(CCHH) +76Z C15 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<2>} +76Z C1 C(CH3)2(CC)(OH) +76Z O O(CC3)(H) +76Z C2 C(CCCO)(H)3 +76Z C C(CCCO)(H)3 +76Z H1 H(C[6a]C[6a]2) +76Z H2 H(C[5a]C[5a]N[5a]) +76Z H3 H(C[6a]C[6a]2) +76Z H4 H(CCHO) +76Z H5 H(CCHO) +76Z H6 H(CN[5a]CH) +76Z H7 H(CN[5a]CH) +76Z H8 H(NCH) +76Z H9 H(NCH) +76Z H10 H(C[6a]C[6a]2) +76Z H11 H(OC) +76Z H12 H(CCHH) +76Z H13 H(CCHH) +76Z H14 H(CCHH) +76Z H15 H(CCHH) +76Z H16 H(CCHH) +76Z H17 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -76Z O2 C16 DOUBLE n 1.235 0.0149 1.235 0.0149 -76Z N2 C16 SINGLE n 1.329 0.0100 1.329 0.0100 -76Z C12 C16 SINGLE n 1.471 0.0100 1.471 0.0100 -76Z C11 C12 DOUBLE y 1.366 0.0100 1.366 0.0100 -76Z C11 N SINGLE y 1.389 0.0200 1.389 0.0200 -76Z C12 N1 SINGLE y 1.391 0.0100 1.391 0.0100 -76Z C10 N SINGLE n 1.465 0.0105 1.465 0.0105 -76Z C13 N SINGLE y 1.374 0.0170 1.374 0.0170 -76Z C9 C10 SINGLE n 1.498 0.0200 1.498 0.0200 -76Z C13 N1 DOUBLE y 1.312 0.0100 1.312 0.0100 -76Z C14 C13 SINGLE n 1.468 0.0100 1.468 0.0100 -76Z C9 O1 SINGLE n 1.422 0.0136 1.422 0.0136 -76Z C14 C15 SINGLE y 1.392 0.0100 1.392 0.0100 -76Z C14 C8 DOUBLE y 1.404 0.0100 1.404 0.0100 -76Z C8 O1 SINGLE n 1.362 0.0100 1.362 0.0100 -76Z C5 C15 DOUBLE y 1.394 0.0100 1.394 0.0100 -76Z C7 C8 SINGLE y 1.390 0.0100 1.390 0.0100 -76Z C4 C5 SINGLE n 1.440 0.0134 1.440 0.0134 -76Z C5 C6 SINGLE y 1.394 0.0102 1.394 0.0102 -76Z C6 C7 DOUBLE y 1.379 0.0100 1.379 0.0100 -76Z C4 C3 TRIPLE n 1.191 0.0100 1.191 0.0100 -76Z C1 C SINGLE n 1.517 0.0132 1.517 0.0132 -76Z C3 C1 SINGLE n 1.471 0.0100 1.471 0.0100 -76Z C1 C2 SINGLE n 1.517 0.0132 1.517 0.0132 -76Z C1 O SINGLE n 1.437 0.0100 1.437 0.0100 -76Z C6 H1 SINGLE n 1.082 0.0130 0.942 0.0184 -76Z C11 H2 SINGLE n 1.082 0.0130 0.942 0.0200 -76Z C7 H3 SINGLE n 1.082 0.0130 0.942 0.0170 -76Z C9 H4 SINGLE n 1.089 0.0100 0.980 0.0100 -76Z C9 H5 SINGLE n 1.089 0.0100 0.980 0.0100 -76Z C10 H6 SINGLE n 1.089 0.0100 0.976 0.0114 -76Z C10 H7 SINGLE n 1.089 0.0100 0.976 0.0114 -76Z N2 H8 SINGLE n 1.016 0.0100 0.884 0.0200 -76Z N2 H9 SINGLE n 1.016 0.0100 0.884 0.0200 -76Z C15 H10 SINGLE n 1.082 0.0130 0.932 0.0100 -76Z O H11 SINGLE n 0.970 0.0120 0.848 0.0200 -76Z C2 H12 SINGLE n 1.089 0.0100 0.973 0.0146 -76Z C2 H13 SINGLE n 1.089 0.0100 0.973 0.0146 -76Z C2 H14 SINGLE n 1.089 0.0100 0.973 0.0146 -76Z C H15 SINGLE n 1.089 0.0100 0.973 0.0146 -76Z C H16 SINGLE n 1.089 0.0100 0.973 0.0146 -76Z C H17 SINGLE n 1.089 0.0100 0.973 0.0146 +76Z O2 C16 DOUBLE n 1.239 0.0100 1.239 0.0100 +76Z N2 C16 SINGLE n 1.329 0.0100 1.329 0.0100 +76Z C12 C16 SINGLE n 1.477 0.0164 1.477 0.0164 +76Z C11 C12 DOUBLE y 1.366 0.0100 1.366 0.0100 +76Z C11 N SINGLE y 1.349 0.0147 1.349 0.0147 +76Z C12 N1 SINGLE y 1.383 0.0100 1.383 0.0100 +76Z C10 N SINGLE n 1.466 0.0100 1.466 0.0100 +76Z C13 N SINGLE y 1.371 0.0118 1.371 0.0118 +76Z C9 C10 SINGLE n 1.507 0.0114 1.507 0.0114 +76Z C13 N1 DOUBLE y 1.314 0.0119 1.314 0.0119 +76Z C14 C13 SINGLE n 1.472 0.0108 1.472 0.0108 +76Z C9 O1 SINGLE n 1.425 0.0124 1.425 0.0124 +76Z C14 C15 SINGLE y 1.393 0.0116 1.393 0.0116 +76Z C14 C8 DOUBLE y 1.405 0.0100 1.405 0.0100 +76Z C8 O1 SINGLE n 1.362 0.0100 1.362 0.0100 +76Z C5 C15 DOUBLE y 1.387 0.0100 1.387 0.0100 +76Z C7 C8 SINGLE y 1.390 0.0100 1.390 0.0100 +76Z C4 C5 SINGLE n 1.446 0.0100 1.446 0.0100 +76Z C5 C6 SINGLE y 1.398 0.0100 1.398 0.0100 +76Z C6 C7 DOUBLE y 1.374 0.0100 1.374 0.0100 +76Z C4 C3 TRIPLE n 1.196 0.0100 1.196 0.0100 +76Z C1 C SINGLE n 1.519 0.0100 1.519 0.0100 +76Z C3 C1 SINGLE n 1.479 0.0100 1.479 0.0100 +76Z C1 C2 SINGLE n 1.519 0.0100 1.519 0.0100 +76Z C1 O SINGLE n 1.435 0.0100 1.435 0.0100 +76Z C6 H1 SINGLE n 1.085 0.0150 0.942 0.0182 +76Z C11 H2 SINGLE n 1.085 0.0150 0.943 0.0131 +76Z C7 H3 SINGLE n 1.085 0.0150 0.942 0.0176 +76Z C9 H4 SINGLE n 1.092 0.0100 0.980 0.0200 +76Z C9 H5 SINGLE n 1.092 0.0100 0.980 0.0200 +76Z C10 H6 SINGLE n 1.092 0.0100 0.978 0.0163 +76Z C10 H7 SINGLE n 1.092 0.0100 0.978 0.0163 +76Z N2 H8 SINGLE n 1.013 0.0120 0.874 0.0200 +76Z N2 H9 SINGLE n 1.013 0.0120 0.874 0.0200 +76Z C15 H10 SINGLE n 1.085 0.0150 0.937 0.0100 +76Z O H11 SINGLE n 0.972 0.0180 0.846 0.0200 +76Z C2 H12 SINGLE n 1.092 0.0100 0.973 0.0153 +76Z C2 H13 SINGLE n 1.092 0.0100 0.973 0.0153 +76Z C2 H14 SINGLE n 1.092 0.0100 0.973 0.0153 +76Z C H15 SINGLE n 1.092 0.0100 0.973 0.0153 +76Z C H16 SINGLE n 1.092 0.0100 0.973 0.0153 +76Z C H17 SINGLE n 1.092 0.0100 0.973 0.0153 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -120,77 +166,78 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -76Z C5 C4 C3 177.148 2.11 -76Z C13 C14 C15 120.661 2.31 -76Z C13 C14 C8 120.368 1.50 -76Z C15 C14 C8 118.972 1.50 -76Z C15 C5 C4 120.354 1.50 -76Z C15 C5 C6 119.364 1.50 -76Z C4 C5 C6 120.281 1.50 -76Z C5 C6 C7 121.342 1.50 -76Z C5 C6 H1 119.509 1.50 -76Z C7 C6 H1 119.149 1.50 -76Z C12 C11 N 107.603 2.05 -76Z C12 C11 H2 127.403 1.91 -76Z N C11 H2 124.994 1.80 -76Z C8 C7 C6 120.037 1.50 -76Z C8 C7 H3 119.908 1.50 -76Z C6 C7 H3 120.056 1.50 -76Z C14 C8 O1 116.396 1.92 -76Z C14 C8 C7 120.123 1.50 -76Z O1 C8 C7 123.481 1.50 -76Z C10 C9 O1 107.604 1.50 -76Z C10 C9 H4 109.667 1.50 -76Z C10 C9 H5 109.667 1.50 -76Z O1 C9 H4 109.973 1.50 -76Z O1 C9 H5 109.973 1.50 -76Z H4 C9 H5 109.005 1.50 -76Z N C10 C9 111.989 1.71 -76Z N C10 H6 109.197 1.50 -76Z N C10 H7 109.197 1.50 -76Z C9 C10 H6 109.181 1.50 -76Z C9 C10 H7 109.181 1.50 -76Z H6 C10 H7 108.223 1.50 -76Z C16 C12 C11 130.518 3.00 -76Z C16 C12 N1 121.474 2.60 -76Z C11 C12 N1 108.008 1.50 -76Z N C13 N1 111.751 1.80 -76Z N C13 C14 124.844 1.50 -76Z N1 C13 C14 123.404 1.55 -76Z C12 N1 C13 106.189 1.50 -76Z C16 N2 H8 119.305 2.54 -76Z C16 N2 H9 119.305 2.54 -76Z H8 N2 H9 121.391 3.00 -76Z C4 C3 C1 177.225 1.72 -76Z O2 C16 N2 122.869 1.50 -76Z O2 C16 C12 120.695 1.50 -76Z N2 C16 C12 116.435 1.62 -76Z C11 N C10 122.120 2.31 -76Z C11 N C13 108.641 1.96 -76Z C10 N C13 127.448 1.50 -76Z C9 O1 C8 117.255 1.53 -76Z C14 C15 C5 120.162 1.50 -76Z C14 C15 H10 119.574 1.50 -76Z C5 C15 H10 120.264 1.50 -76Z C C1 C3 110.170 1.50 -76Z C C1 C2 111.537 1.50 -76Z C C1 O 107.932 2.16 -76Z C3 C1 C2 110.170 1.50 -76Z C3 C1 O 109.191 1.50 -76Z C2 C1 O 107.932 2.16 -76Z C1 O H11 109.320 1.50 -76Z C1 C2 H12 109.579 1.50 -76Z C1 C2 H13 109.579 1.50 -76Z C1 C2 H14 109.579 1.50 -76Z H12 C2 H13 109.441 1.50 -76Z H12 C2 H14 109.441 1.50 -76Z H13 C2 H14 109.441 1.50 -76Z C1 C H15 109.579 1.50 -76Z C1 C H16 109.579 1.50 -76Z C1 C H17 109.579 1.50 -76Z H15 C H16 109.441 1.50 -76Z H15 C H17 109.441 1.50 -76Z H16 C H17 109.441 1.50 +76Z C5 C4 C3 180.000 3.00 +76Z C13 C14 C15 120.635 3.00 +76Z C13 C14 C8 120.571 2.08 +76Z C15 C14 C8 118.794 1.50 +76Z C15 C5 C4 120.692 1.67 +76Z C15 C5 C6 118.643 1.50 +76Z C4 C5 C6 120.664 1.50 +76Z C5 C6 C7 121.288 1.50 +76Z C5 C6 H1 119.537 1.50 +76Z C7 C6 H1 119.176 1.50 +76Z C12 C11 N 107.321 3.00 +76Z C12 C11 H2 127.420 3.00 +76Z N C11 H2 125.259 3.00 +76Z C8 C7 C6 120.117 1.50 +76Z C8 C7 H3 119.893 1.50 +76Z C6 C7 H3 119.989 1.50 +76Z C14 C8 O1 116.460 1.50 +76Z C14 C8 C7 120.139 1.50 +76Z O1 C8 C7 123.401 3.00 +76Z C10 C9 O1 107.347 1.50 +76Z C10 C9 H4 109.937 1.50 +76Z C10 C9 H5 109.937 1.50 +76Z O1 C9 H4 110.022 1.50 +76Z O1 C9 H5 110.022 1.50 +76Z H4 C9 H5 109.291 1.50 +76Z N C10 C9 112.438 1.50 +76Z N C10 H6 108.890 1.50 +76Z N C10 H7 108.890 1.50 +76Z C9 C10 H6 108.285 3.00 +76Z C9 C10 H7 108.285 3.00 +76Z H6 C10 H7 108.501 2.52 +76Z C16 C12 C11 129.500 3.00 +76Z C16 C12 N1 121.424 3.00 +76Z C11 C12 N1 109.076 1.75 +76Z N C13 N1 110.192 1.50 +76Z N C13 C14 125.596 1.92 +76Z N1 C13 C14 124.211 2.28 +76Z C12 N1 C13 106.265 1.50 +76Z C16 N2 H8 119.684 2.87 +76Z C16 N2 H9 119.684 2.87 +76Z H8 N2 H9 120.632 3.00 +76Z C4 C3 C1 180.000 3.00 +76Z O2 C16 N2 123.032 1.50 +76Z O2 C16 C12 121.260 1.50 +76Z N2 C16 C12 115.707 1.50 +76Z C11 N C10 125.258 3.00 +76Z C11 N C13 107.145 1.50 +76Z C10 N C13 127.597 1.89 +76Z C9 O1 C8 117.353 2.02 +76Z C14 C15 C5 121.018 1.50 +76Z C14 C15 H10 119.465 1.50 +76Z C5 C15 H10 119.517 1.50 +76Z C C1 C3 109.930 1.50 +76Z C C1 C2 111.160 1.50 +76Z C C1 O 108.191 3.00 +76Z C3 C1 C2 109.930 1.50 +76Z C3 C1 O 109.352 1.79 +76Z C2 C1 O 108.191 3.00 +76Z C1 O H11 108.762 3.00 +76Z C1 C2 H12 109.503 1.50 +76Z C1 C2 H13 109.503 1.50 +76Z C1 C2 H14 109.503 1.50 +76Z H12 C2 H13 109.423 1.92 +76Z H12 C2 H14 109.423 1.92 +76Z H13 C2 H14 109.423 1.92 +76Z C1 C H15 109.503 1.50 +76Z C1 C H16 109.503 1.50 +76Z C1 C H17 109.503 1.50 +76Z H15 C H16 109.423 1.92 +76Z H15 C H17 109.423 1.92 +76Z H16 C H17 109.423 1.92 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -201,29 +248,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -76Z other_tor_3 C1 C3 C4 C5 180.000 10.0 1 -76Z other_tor_1 C3 C4 C5 C15 90.000 10.0 1 -76Z const_sp2_sp2_7 N C13 N1 C12 0.000 5.0 2 -76Z const_10 N1 C13 N C10 180.000 10.0 2 -76Z sp2_sp2_3 O2 C16 N2 H8 0.000 5.0 2 -76Z sp3_sp3_31 C C1 O H11 180.000 10.0 3 -76Z sp3_sp3_28 C C1 C2 H12 -60.000 10.0 3 -76Z sp3_sp3_13 H15 C C1 C3 180.000 10.0 3 -76Z sp2_sp2_9 N C13 C14 C15 180.000 5.0 2 -76Z const_15 C13 C14 C15 C5 180.000 10.0 2 -76Z const_40 C13 C14 C8 O1 0.000 10.0 2 -76Z const_18 C14 C15 C5 C4 180.000 10.0 2 -76Z const_23 C4 C5 C6 C7 180.000 10.0 2 -76Z const_25 C5 C6 C7 C8 0.000 10.0 2 -76Z const_34 C12 C11 N C10 180.000 10.0 2 -76Z const_sp2_sp2_2 N C11 C12 C16 180.000 5.0 2 -76Z const_30 C6 C7 C8 O1 180.000 10.0 2 -76Z sp2_sp2_13 C14 C8 O1 C9 180.000 5.0 2 -76Z sp3_sp3_10 C10 C9 O1 C8 180.000 10.0 3 -76Z sp3_sp3_1 N C10 C9 O1 180.000 10.0 3 -76Z sp2_sp3_2 C11 N C10 C9 -90.000 10.0 6 -76Z const_sp2_sp2_6 C16 C12 N1 C13 180.000 5.0 2 -76Z sp2_sp2_6 C11 C12 C16 O2 0.000 5.0 2 +76Z const_0 N C13 N1 C12 0.000 0.0 1 +76Z const_1 N1 C13 N C10 180.000 0.0 1 +76Z sp2_sp2_1 O2 C16 N2 H8 0.000 5.0 2 +76Z sp3_sp3_1 C C1 O H11 180.000 10.0 3 +76Z sp3_sp3_2 C C1 C2 H12 -60.000 10.0 3 +76Z sp3_sp3_3 H15 C C1 C3 180.000 10.0 3 +76Z sp2_sp2_2 N C13 C14 C15 180.000 5.0 2 +76Z const_2 C13 C14 C15 C5 180.000 0.0 1 +76Z const_3 C13 C14 C8 O1 0.000 0.0 1 +76Z const_4 C14 C15 C5 C4 180.000 0.0 1 +76Z const_5 C4 C5 C6 C7 180.000 0.0 1 +76Z const_6 C5 C6 C7 C8 0.000 0.0 1 +76Z const_7 C12 C11 N C10 180.000 0.0 1 +76Z const_8 N C11 C12 C16 180.000 0.0 1 +76Z const_9 C6 C7 C8 O1 180.000 0.0 1 +76Z sp2_sp2_3 C14 C8 O1 C9 180.000 5.0 2 +76Z sp2_sp3_1 C10 C9 O1 C8 180.000 20.0 3 +76Z sp3_sp3_4 N C10 C9 O1 180.000 10.0 3 +76Z sp2_sp3_2 C11 N C10 C9 -90.000 20.0 6 +76Z const_10 C16 C12 N1 C13 180.000 0.0 1 +76Z sp2_sp2_4 C11 C12 C16 O2 0.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -232,59 +278,79 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -76Z chir_1 C1 O C3 C both +76Z chir_1 C1 O C3 C both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -76Z plan-1 C10 0.020 -76Z plan-1 C11 0.020 -76Z plan-1 C12 0.020 -76Z plan-1 C13 0.020 -76Z plan-1 C14 0.020 -76Z plan-1 C16 0.020 -76Z plan-1 H2 0.020 -76Z plan-1 N 0.020 -76Z plan-1 N1 0.020 -76Z plan-2 C13 0.020 -76Z plan-2 C14 0.020 -76Z plan-2 C15 0.020 -76Z plan-2 C4 0.020 -76Z plan-2 C5 0.020 -76Z plan-2 C6 0.020 -76Z plan-2 C7 0.020 -76Z plan-2 C8 0.020 -76Z plan-2 H1 0.020 -76Z plan-2 H10 0.020 -76Z plan-2 H3 0.020 -76Z plan-2 O1 0.020 -76Z plan-3 C16 0.020 -76Z plan-3 H8 0.020 -76Z plan-3 H9 0.020 -76Z plan-3 N2 0.020 -76Z plan-4 C12 0.020 -76Z plan-4 C16 0.020 -76Z plan-4 N2 0.020 -76Z plan-4 O2 0.020 +76Z plan-1 C10 0.020 +76Z plan-1 C11 0.020 +76Z plan-1 C12 0.020 +76Z plan-1 C13 0.020 +76Z plan-1 C14 0.020 +76Z plan-1 C16 0.020 +76Z plan-1 H2 0.020 +76Z plan-1 N 0.020 +76Z plan-1 N1 0.020 +76Z plan-2 C13 0.020 +76Z plan-2 C14 0.020 +76Z plan-2 C15 0.020 +76Z plan-2 C4 0.020 +76Z plan-2 C5 0.020 +76Z plan-2 C6 0.020 +76Z plan-2 C7 0.020 +76Z plan-2 C8 0.020 +76Z plan-2 H1 0.020 +76Z plan-2 H10 0.020 +76Z plan-2 H3 0.020 +76Z plan-2 O1 0.020 +76Z plan-3 C16 0.020 +76Z plan-3 H8 0.020 +76Z plan-3 H9 0.020 +76Z plan-3 N2 0.020 +76Z plan-4 C12 0.020 +76Z plan-4 C16 0.020 +76Z plan-4 N2 0.020 +76Z plan-4 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +76Z ring-1 C11 YES +76Z ring-1 C12 YES +76Z ring-1 C13 YES +76Z ring-1 N1 YES +76Z ring-1 N YES +76Z ring-2 C14 YES +76Z ring-2 C5 YES +76Z ring-2 C6 YES +76Z ring-2 C7 YES +76Z ring-2 C8 YES +76Z ring-2 C15 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -76Z InChI InChI 1.03 InChI=1S/C17H17N3O3/c1-17(2,22)6-5-11-3-4-14-12(9-11)16-19-13(15(18)21)10-20(16)7-8-23-14/h3-4,9-10,22H,7-8H2,1-2H3,(H2,18,21) -76Z InChIKey InChI 1.03 CMHKURIYUXPNNR-UHFFFAOYSA-N -76Z SMILES_CANONICAL CACTVS 3.385 CC(C)(O)C#Cc1ccc2OCCn3cc(nc3c2c1)C(N)=O -76Z SMILES CACTVS 3.385 CC(C)(O)C#Cc1ccc2OCCn3cc(nc3c2c1)C(N)=O -76Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 CC(C)(C#Cc1ccc2c(c1)-c3nc(cn3CCO2)C(=O)N)O -76Z SMILES "OpenEye OEToolkits" 2.0.5 CC(C)(C#Cc1ccc2c(c1)-c3nc(cn3CCO2)C(=O)N)O +76Z InChI InChI 1.03 "InChI=1S/C17H17N3O3/c1-17(2,22)6-5-11-3-4-14-12(9-11)16-19-13(15(18)21)10-20(16)7-8-23-14/h3-4,9-10,22H,7-8H2,1-2H3,(H2,18,21)" +76Z InChIKey InChI 1.03 CMHKURIYUXPNNR-UHFFFAOYSA-N +76Z SMILES_CANONICAL CACTVS 3.385 "CC(C)(O)C#Cc1ccc2OCCn3cc(nc3c2c1)C(N)=O" +76Z SMILES CACTVS 3.385 "CC(C)(O)C#Cc1ccc2OCCn3cc(nc3c2c1)C(N)=O" +76Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(C)(C#Cc1ccc2c(c1)-c3nc(cn3CCO2)C(=O)N)O" +76Z SMILES "OpenEye OEToolkits" 2.0.5 "CC(C)(C#Cc1ccc2c(c1)-c3nc(cn3CCO2)C(=O)N)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -76Z acedrg 243 "dictionary generator" -76Z acedrg_database 11 "data source" -76Z rdkit 2017.03.2 "Chemoinformatics tool" -76Z refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +76Z acedrg 326 "dictionary generator" +76Z acedrg_database 12 "data source" +76Z rdkit 2023.03.3 "Chemoinformatics tool" +76Z servalcat 0.4.120 'optimization tool' diff --git a/7/772.cif b/7/772.cif index ad411bf49..1c04770fd 100644 --- a/7/772.cif +++ b/7/772.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,74 +7,103 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -772 772 "2-CYANOQUINOLIN-8-YL DIHYDROGEN PHOSPHATE" NON-POLYMER 22 17 . -# +772 772 "2-CYANOQUINOLIN-8-YL DIHYDROGEN PHOSPHATE" NON-POLYMER 22 17 . + data_comp_772 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -772 C1 C CR16 0 16.667 31.470 20.012 -772 C2 C CR16 0 17.973 31.827 20.145 -772 C3 C CR66 0 18.986 31.032 19.562 -772 C4 C CR66 0 18.627 29.865 18.841 -772 C5 C CR6 0 17.248 29.522 18.717 -772 C6 C CR16 0 16.293 30.314 19.298 -772 C7 C CR16 0 20.358 31.353 19.668 -772 C8 C CR16 0 21.284 30.533 19.076 -772 C9 C CR6 0 20.848 29.384 18.371 -772 N10 N NRD6 0 19.564 29.059 18.256 -772 O11 O O2 0 16.903 28.359 18.005 -772 P12 P P 0 16.121 28.322 16.627 -772 O13 O O 0 16.999 29.003 15.607 -772 O14 O OP -1 14.812 29.046 16.741 -772 C15 C CSP 0 21.799 28.506 17.739 -772 N16 N NSP 0 22.569 27.836 17.212 -772 O17 O OP -1 15.907 26.874 16.244 -772 H1 H H 0 15.998 32.004 20.402 -772 H2 H H 0 18.201 32.604 20.626 -772 H6 H H 0 15.388 30.087 19.219 -772 H7 H H 0 20.627 32.112 20.134 -772 H8 H H 0 22.204 30.732 19.136 +772 C1 C1 C CR16 0 16.712 31.552 19.857 +772 C2 C2 C CR16 0 18.015 31.818 20.135 +772 C3 C3 C CR66 0 19.032 31.018 19.575 +772 C4 C4 C CR66 0 18.671 29.948 18.731 +772 C5 C5 C CR6 0 17.306 29.699 18.463 +772 C6 C6 C CR16 0 16.343 30.486 19.016 +772 C7 C7 C CR16 0 20.401 31.245 19.826 +772 C8 C8 C CR16 0 21.322 30.424 19.245 +772 C9 C9 C CR6 0 20.869 29.363 18.403 +772 N10 N10 N N20 0 19.586 29.128 18.150 +772 O11 O11 O O 0 17.039 28.622 17.620 +772 P12 P12 P P 0 15.657 28.011 17.072 +772 O13 O13 O O 0 16.030 26.830 16.182 +772 O14 O14 O OP -1 14.969 29.127 16.292 +772 C15 C15 C CSP 0 21.833 28.482 17.777 +772 N16 N16 N NSP 0 22.594 27.786 17.284 +772 O17 O17 O OP -1 14.857 27.582 18.297 +772 H1 H1 H H 0 16.038 32.090 20.234 +772 H2 H2 H H 0 18.238 32.537 20.700 +772 H6 H6 H H 0 15.438 30.324 18.841 +772 H7 H7 H H 0 20.672 31.953 20.386 +772 H8 H8 H H 0 22.242 30.555 19.397 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +772 C1 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|O<2>,2|C<3>} +772 C2 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +772 C3 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{1|O<2>,2|C<3>,2|H<1>} +772 C4 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]O)(N[6a]C[6a]){1|C<2>,2|C<3>,3|H<1>} +772 C5 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(OP){1|H<1>,3|C<3>} +772 C6 C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +772 C7 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<2>,2|C<3>} +772 C8 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C)(H){2|C<3>} +772 C9 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CN){1|H<1>,2|C<3>} +772 N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C){1|H<1>,1|O<2>,3|C<3>} +772 O11 O(C[6a]C[6a,6a]C[6a])(PO3) +772 P12 P(OC[6a])(O)3 +772 O13 O(PO3) +772 O14 O(PO3) +772 C15 C(C[6a]C[6a]N[6a])(N) +772 N16 N(CC[6a]) +772 O17 O(PO3) +772 H1 H(C[6a]C[6a]2) +772 H2 H(C[6a]C[6a,6a]C[6a]) +772 H6 H(C[6a]C[6a]2) +772 H7 H(C[6a]C[6a,6a]C[6a]) +772 H8 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -772 C1 C2 DOUBLE y 1.356 0.0100 1.356 0.0100 -772 C1 C6 SINGLE y 1.403 0.0119 1.403 0.0119 -772 C2 C3 SINGLE y 1.411 0.0100 1.411 0.0100 -772 C3 C4 DOUBLE y 1.416 0.0100 1.416 0.0100 -772 C3 C7 SINGLE y 1.412 0.0100 1.412 0.0100 -772 C4 C5 SINGLE y 1.422 0.0100 1.422 0.0100 -772 C4 N10 SINGLE y 1.364 0.0100 1.364 0.0100 -772 C5 C6 DOUBLE y 1.366 0.0100 1.366 0.0100 -772 C5 O11 SINGLE n 1.405 0.0122 1.405 0.0122 -772 C7 C8 DOUBLE y 1.365 0.0116 1.365 0.0116 -772 C8 C9 SINGLE y 1.404 0.0145 1.404 0.0145 -772 C9 N10 DOUBLE y 1.324 0.0100 1.324 0.0100 -772 C9 C15 SINGLE n 1.440 0.0102 1.440 0.0102 -772 O11 P12 SINGLE n 1.592 0.0187 1.592 0.0187 -772 P12 O13 DOUBLE n 1.509 0.0200 1.509 0.0200 -772 P12 O14 SINGLE n 1.509 0.0200 1.509 0.0200 -772 P12 O17 SINGLE n 1.509 0.0200 1.509 0.0200 -772 C15 N16 TRIPLE n 1.149 0.0200 1.149 0.0200 -772 C1 H1 SINGLE n 1.082 0.0130 0.940 0.0144 -772 C2 H2 SINGLE n 1.082 0.0130 0.942 0.0169 -772 C6 H6 SINGLE n 1.082 0.0130 0.936 0.0117 -772 C7 H7 SINGLE n 1.082 0.0130 0.930 0.0100 -772 C8 H8 SINGLE n 1.082 0.0130 0.943 0.0187 +772 C1 C2 DOUBLE y 1.357 0.0123 1.357 0.0123 +772 C1 C6 SINGLE y 1.403 0.0122 1.403 0.0122 +772 C2 C3 SINGLE y 1.411 0.0100 1.411 0.0100 +772 C3 C4 DOUBLE y 1.415 0.0100 1.415 0.0100 +772 C3 C7 SINGLE y 1.412 0.0100 1.412 0.0100 +772 C4 C5 SINGLE y 1.415 0.0100 1.415 0.0100 +772 C4 N10 SINGLE y 1.359 0.0157 1.359 0.0157 +772 C5 C6 DOUBLE y 1.358 0.0100 1.358 0.0100 +772 C5 O11 SINGLE n 1.380 0.0200 1.380 0.0200 +772 C7 C8 DOUBLE y 1.364 0.0100 1.364 0.0100 +772 C8 C9 SINGLE y 1.420 0.0190 1.420 0.0190 +772 C9 N10 DOUBLE y 1.327 0.0100 1.327 0.0100 +772 C9 C15 SINGLE n 1.448 0.0100 1.448 0.0100 +772 O11 P12 SINGLE n 1.599 0.0200 1.599 0.0200 +772 P12 O13 DOUBLE n 1.525 0.0200 1.525 0.0200 +772 P12 O14 SINGLE n 1.525 0.0200 1.525 0.0200 +772 P12 O17 SINGLE n 1.525 0.0200 1.525 0.0200 +772 C15 N16 TRIPLE n 1.143 0.0100 1.143 0.0100 +772 C1 H1 SINGLE n 1.085 0.0150 0.941 0.0182 +772 C2 H2 SINGLE n 1.085 0.0150 0.941 0.0175 +772 C6 H6 SINGLE n 1.085 0.0150 0.937 0.0154 +772 C7 H7 SINGLE n 1.085 0.0150 0.943 0.0105 +772 C8 H8 SINGLE n 1.085 0.0150 0.942 0.0192 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -83,42 +111,43 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -772 C2 C1 C6 120.976 1.50 -772 C2 C1 H1 119.733 1.50 -772 C6 C1 H1 119.291 1.50 -772 C1 C2 C3 120.146 1.50 -772 C1 C2 H2 119.848 1.50 -772 C3 C2 H2 120.007 1.50 -772 C2 C3 C4 119.312 1.50 -772 C2 C3 C7 121.587 1.50 -772 C4 C3 C7 119.101 1.50 -772 C3 C4 C5 119.499 1.50 -772 C3 C4 N10 122.804 1.50 -772 C5 C4 N10 117.698 1.50 -772 C4 C5 C6 120.179 1.50 -772 C4 C5 O11 117.548 2.66 -772 C6 C5 O11 122.273 3.00 -772 C1 C6 C5 119.888 1.50 -772 C1 C6 H6 120.038 1.50 -772 C5 C6 H6 120.074 1.50 -772 C3 C7 C8 119.423 1.50 -772 C3 C7 H7 120.064 1.50 -772 C8 C7 H7 120.513 1.50 -772 C7 C8 C9 118.917 1.50 -772 C7 C8 H8 120.621 1.50 -772 C9 C8 H8 120.463 1.50 -772 C8 C9 N10 121.735 1.50 -772 C8 C9 C15 121.074 1.50 -772 N10 C9 C15 117.191 1.50 -772 C4 N10 C9 118.021 1.50 -772 C5 O11 P12 124.779 1.73 -772 O11 P12 O13 114.838 3.00 -772 O11 P12 O14 114.838 3.00 -772 O11 P12 O17 114.838 3.00 -772 O13 P12 O14 112.139 1.52 -772 O13 P12 O17 112.139 1.52 -772 O14 P12 O17 112.139 1.52 -772 C9 C15 N16 177.968 1.50 +772 C2 C1 C6 120.553 1.50 +772 C2 C1 H1 119.958 1.50 +772 C6 C1 H1 119.490 1.50 +772 C1 C2 C3 119.779 1.50 +772 C1 C2 H2 120.021 1.50 +772 C3 C2 H2 120.200 1.50 +772 C2 C3 C4 119.062 1.50 +772 C2 C3 C7 121.688 1.50 +772 C4 C3 C7 119.250 1.50 +772 C3 C4 C5 120.253 1.50 +772 C3 C4 N10 123.018 1.50 +772 C5 C4 N10 116.729 1.76 +772 C4 C5 C6 121.203 1.50 +772 C4 C5 O11 119.244 3.00 +772 C6 C5 O11 119.553 3.00 +772 C1 C6 C5 119.150 1.50 +772 C1 C6 H6 120.324 1.50 +772 C5 C6 H6 120.526 1.50 +772 C3 C7 C8 119.465 1.50 +772 C3 C7 H7 120.083 1.50 +772 C8 C7 H7 120.451 1.50 +772 C7 C8 C9 118.681 1.50 +772 C7 C8 H8 120.606 1.50 +772 C9 C8 H8 120.712 1.50 +772 C8 C9 N10 122.502 1.50 +772 C8 C9 C15 120.319 2.34 +772 N10 C9 C15 117.178 1.50 +772 C4 N10 C9 117.082 1.50 +772 C5 O11 P12 124.791 3.00 +772 O11 P12 O13 106.418 3.00 +772 O11 P12 O14 106.418 3.00 +772 O11 P12 O17 106.418 3.00 +772 O13 P12 O14 112.230 3.00 +772 O13 P12 O17 112.230 3.00 +772 O14 P12 O17 112.230 3.00 +772 C9 C15 N16 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -129,20 +158,20 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -772 const_sp2_sp2_1 C6 C1 C2 C3 0.000 5.0 2 -772 const_33 C2 C1 C6 C5 0.000 10.0 2 -772 sp3_sp3_1 O13 P12 O11 C5 180.000 10.0 3 -772 const_sp2_sp2_5 C1 C2 C3 C4 0.000 5.0 2 -772 const_sp2_sp2_9 C2 C3 C4 C5 0.000 5.0 2 -772 const_39 C2 C3 C7 C8 180.000 10.0 2 -772 const_14 C3 C4 C5 O11 180.000 10.0 2 -772 const_21 C3 C4 N10 C9 0.000 10.0 2 -772 sp2_sp2_1 C4 C5 O11 P12 180.000 5.0 2 -772 const_19 O11 C5 C6 C1 180.000 10.0 2 -772 const_29 C3 C7 C8 C9 0.000 10.0 2 -772 const_26 C7 C8 C9 C15 180.000 10.0 2 -772 other_tor_1 N16 C15 C9 C8 90.000 10.0 1 -772 const_24 C15 C9 N10 C4 180.000 10.0 2 +772 const_0 C6 C1 C2 C3 0.000 0.0 1 +772 const_1 C2 C1 C6 C5 0.000 0.0 1 +772 sp2_sp3_1 O13 P12 O11 C5 180.000 20.0 3 +772 const_2 C1 C2 C3 C4 0.000 0.0 1 +772 const_3 C2 C3 C4 C5 0.000 0.0 1 +772 const_4 C2 C3 C7 C8 180.000 0.0 1 +772 const_5 C3 C4 C5 O11 180.000 0.0 1 +772 const_6 C3 C4 N10 C9 0.000 0.0 1 +772 sp2_sp2_1 C4 C5 O11 P12 180.000 5.0 2 +772 const_7 O11 C5 C6 C1 180.000 0.0 1 +772 const_8 C3 C7 C8 C9 0.000 0.0 1 +772 const_9 C7 C8 C9 C15 180.000 0.0 1 +772 const_10 C15 C9 N10 C4 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -151,48 +180,75 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -772 chir_1 P12 O11 O14 O17 both +772 chir_1 P12 O11 O14 O17 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -772 plan-1 C1 0.020 -772 plan-1 C15 0.020 -772 plan-1 C2 0.020 -772 plan-1 C3 0.020 -772 plan-1 C4 0.020 -772 plan-1 C5 0.020 -772 plan-1 C6 0.020 -772 plan-1 C7 0.020 -772 plan-1 C8 0.020 -772 plan-1 C9 0.020 -772 plan-1 H1 0.020 -772 plan-1 H2 0.020 -772 plan-1 H6 0.020 -772 plan-1 H7 0.020 -772 plan-1 H8 0.020 -772 plan-1 N10 0.020 -772 plan-1 O11 0.020 +772 plan-1 C1 0.020 +772 plan-1 C2 0.020 +772 plan-1 C3 0.020 +772 plan-1 C4 0.020 +772 plan-1 C5 0.020 +772 plan-1 C6 0.020 +772 plan-1 C7 0.020 +772 plan-1 H1 0.020 +772 plan-1 H2 0.020 +772 plan-1 H6 0.020 +772 plan-1 N10 0.020 +772 plan-1 O11 0.020 +772 plan-2 C15 0.020 +772 plan-2 C2 0.020 +772 plan-2 C3 0.020 +772 plan-2 C4 0.020 +772 plan-2 C5 0.020 +772 plan-2 C7 0.020 +772 plan-2 C8 0.020 +772 plan-2 C9 0.020 +772 plan-2 H7 0.020 +772 plan-2 H8 0.020 +772 plan-2 N10 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +772 ring-1 C1 YES +772 ring-1 C2 YES +772 ring-1 C3 YES +772 ring-1 C4 YES +772 ring-1 C5 YES +772 ring-1 C6 YES +772 ring-2 C3 YES +772 ring-2 C4 YES +772 ring-2 C7 YES +772 ring-2 C8 YES +772 ring-2 C9 YES +772 ring-2 N10 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -772 SMILES ACDLabs 10.04 O=P(O)(O)Oc1cccc2ccc(C#N)nc12 -772 SMILES_CANONICAL CACTVS 3.341 O[P](O)(=O)Oc1cccc2ccc(nc12)C#N -772 SMILES CACTVS 3.341 O[P](O)(=O)Oc1cccc2ccc(nc12)C#N -772 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2ccc(nc2c(c1)OP(=O)(O)O)C#N -772 SMILES "OpenEye OEToolkits" 1.5.0 c1cc2ccc(nc2c(c1)OP(=O)(O)O)C#N -772 InChI InChI 1.03 InChI=1S/C10H7N2O4P/c11-6-8-5-4-7-2-1-3-9(10(7)12-8)16-17(13,14)15/h1-5H,(H2,13,14,15) -772 InChIKey InChI 1.03 NQLPTOOPFMPCHQ-UHFFFAOYSA-N +772 SMILES ACDLabs 10.04 "O=P(O)(O)Oc1cccc2ccc(C#N)nc12" +772 SMILES_CANONICAL CACTVS 3.341 "O[P](O)(=O)Oc1cccc2ccc(nc12)C#N" +772 SMILES CACTVS 3.341 "O[P](O)(=O)Oc1cccc2ccc(nc12)C#N" +772 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2ccc(nc2c(c1)OP(=O)(O)O)C#N" +772 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2ccc(nc2c(c1)OP(=O)(O)O)C#N" +772 InChI InChI 1.03 "InChI=1S/C10H7N2O4P/c11-6-8-5-4-7-2-1-3-9(10(7)12-8)16-17(13,14)15/h1-5H,(H2,13,14,15)" +772 InChIKey InChI 1.03 NQLPTOOPFMPCHQ-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -772 acedrg 243 "dictionary generator" -772 acedrg_database 11 "data source" -772 rdkit 2017.03.2 "Chemoinformatics tool" -772 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +772 acedrg 326 "dictionary generator" +772 acedrg_database 12 "data source" +772 rdkit 2023.03.3 "Chemoinformatics tool" +772 servalcat 0.4.120 'optimization tool' diff --git a/7/775.cif b/7/775.cif index 11939ed7e..d3ddcf725 100644 --- a/7/775.cif +++ b/7/775.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,111 +7,158 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -775 775 2-[(4-chlorobenzyl)amino]-7-oxo-5-propyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile NON-POLYMER 40 24 . -# +775 775 "2-[(4-chlorobenzyl)amino]-7-oxo-5-propyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile" NON-POLYMER 40 24 . + data_comp_775 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -775 C1 C CH3 0 19.952 42.074 31.815 -775 C2 C CH2 0 20.908 42.139 32.996 -775 C3 C CH2 0 21.940 41.017 32.949 -775 C4 C CR6 0 22.954 41.178 31.850 -775 C5 C CR16 0 23.072 40.268 30.805 -775 C6 C CR6 0 24.021 40.458 29.816 -775 O7 O O 0 24.130 39.657 28.890 -775 N8 N NT 0 24.845 41.566 29.890 -775 N9 N NRD5 0 25.829 41.912 29.014 -775 C10 C CR5 0 26.350 43.075 29.512 -775 N11 N NH1 0 27.386 43.762 28.910 -775 C12 C CH2 0 27.542 43.761 27.474 -775 C13 C CR6 0 28.453 44.828 26.941 -775 C14 C CR16 0 29.816 44.597 26.801 -775 C15 C CR16 0 30.667 45.584 26.305 -775 C16 C CR6 0 30.140 46.806 25.950 -775 CL1 CL CL 0 31.196 48.044 25.330 -775 C18 C CR16 0 28.794 47.067 26.076 -775 C19 C CR16 0 27.954 46.072 26.573 -775 C20 C CR5 0 25.692 43.446 30.696 -775 C21 C CSP 0 25.947 44.585 31.505 -775 N22 N NSP 0 26.118 45.506 32.171 -775 C23 C CR56 0 24.728 42.466 30.924 -775 N24 N NR6 0 23.786 42.281 31.909 -775 H1 H H 0 19.193 42.660 31.979 -775 H2 H H 0 19.636 41.161 31.701 -775 H3 H H 0 20.412 42.360 31.007 -775 H4 H H 0 20.394 42.076 33.833 -775 H5 H H 0 21.369 43.008 32.992 -775 H6 H H 0 21.474 40.163 32.830 -775 H7 H H 0 22.409 40.984 33.809 -775 H8 H H 0 22.504 39.520 30.771 -775 H10 H H 0 27.947 44.198 29.419 -775 H11 H H 0 26.657 43.870 27.066 -775 H12 H H 0 27.888 42.886 27.202 -775 H13 H H 0 30.172 43.758 27.045 -775 H14 H H 0 31.587 45.418 26.214 -775 H15 H H 0 28.447 47.904 25.831 -775 H16 H H 0 27.031 46.246 26.661 -775 H9 H H 0 23.721 42.860 32.562 +775 C1 C1 C CH3 0 19.647 41.154 32.676 +775 C2 C2 C CH2 0 20.871 41.825 33.293 +775 C3 C3 C CH2 0 22.134 40.967 33.214 +775 C4 C4 C CR6 0 22.976 41.196 31.987 +775 C5 C5 C CR16 0 22.886 40.423 30.875 +775 C6 C6 C CR6 0 23.747 40.702 29.731 +775 O7 O1 O O 0 23.668 39.997 28.717 +775 N8 N1 N NH0 0 24.640 41.741 29.779 +775 N9 N2 N N20 0 25.548 42.189 28.831 +775 C10 C7 C CR5 0 26.186 43.249 29.382 +775 N11 N3 N NH1 0 27.159 43.962 28.748 +775 C12 C8 C CH2 0 27.642 43.703 27.407 +775 C13 C9 C CR6 0 28.539 44.794 26.876 +775 C14 C10 C CR16 0 29.922 44.678 26.943 +775 C15 C11 C CR16 0 30.746 45.678 26.460 +775 C16 C12 C CR6 0 30.181 46.804 25.912 +775 CL1 CL1 CL CL 0 31.213 48.067 25.304 +775 C18 C13 C CR16 0 28.817 46.953 25.834 +775 C19 C14 C CR16 0 28.001 45.947 26.319 +775 C20 C15 C CR5 0 25.696 43.484 30.670 +775 C21 C16 C CSP 0 26.105 44.502 31.573 +775 N22 N4 N NSP 0 26.434 45.322 32.299 +775 C23 C17 C CR56 0 24.712 42.517 30.907 +775 N24 N5 N NH1 0 23.884 42.248 32.003 +775 H1 H1 H H 0 18.879 41.752 32.745 +775 H2 H2 H H 0 19.452 40.324 33.152 +775 H3 H3 H H 0 19.818 40.956 31.735 +775 H4 H4 H H 0 20.681 42.028 34.236 +775 H5 H5 H H 0 21.031 42.680 32.834 +775 H6 H6 H H 0 22.686 41.162 34.000 +775 H7 H7 H H 0 21.886 40.016 33.261 +775 H8 H8 H H 0 22.270 39.705 30.839 +775 H10 H10 H H 0 27.521 44.610 29.165 +775 H11 H11 H H 0 28.133 42.851 27.407 +775 H12 H12 H H 0 26.869 43.604 26.807 +775 H13 H13 H H 0 30.306 43.902 27.320 +775 H14 H14 H H 0 31.680 45.589 26.507 +775 H15 H15 H H 0 28.444 47.728 25.457 +775 H16 H16 H H 0 27.064 46.045 26.267 +775 H9 H9 H H 0 23.937 42.758 32.721 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +775 C1 C(CCHH)(H)3 +775 C2 C(CC[6]HH)(CH3)(H)2 +775 C3 C(C[6]C[6]N[6])(CCHH)(H)2 +775 C4 C[6](N[6]C[5a,6]H)(C[6]C[6]H)(CCHH){1|C<3>,1|N<3>,1|O<1>} +775 C5 C[6](C[6]N[5a,6]O)(C[6]N[6]C)(H){1|C<3>,1|H<1>,1|N<2>} +775 C6 C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(O){1|C<4>,1|N<3>,2|C<3>} +775 O7 O(C[6]N[5a,6]C[6]) +775 N8 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]O){1|C<2>,1|C<3>,1|N<3>,2|H<1>} +775 N9 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<2>,1|C<3>,1|N<3>,1|O<1>} +775 C10 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(NCH){1|C<3>,1|N<3>} +775 N11 N(C[5a]C[5a]N[5a])(CC[6a]HH)(H) +775 C12 C(C[6a]C[6a]2)(NC[5a]H)(H)2 +775 C13 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +775 C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|H<1>} +775 C15 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +775 C16 C[6a](C[6a]C[6a]H)2(Cl){1|C<3>,2|H<1>} +775 CL1 Cl(C[6a]C[6a]2) +775 C18 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +775 C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|H<1>} +775 C20 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]N)(CN){1|H<1>,2|C<3>} +775 C21 C(C[5a]C[5a,6]C[5a])(N) +775 N22 N(CC[5a]) +775 C23 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]H){1|C<3>,1|C<4>,1|N<3>,1|O<1>} +775 N24 N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]C)(H){1|C<2>,1|H<1>,1|N<2>,2|C<3>} +775 H1 H(CCHH) +775 H2 H(CCHH) +775 H3 H(CCHH) +775 H4 H(CCCH) +775 H5 H(CCCH) +775 H6 H(CC[6]CH) +775 H7 H(CC[6]CH) +775 H8 H(C[6]C[6]2) +775 H10 H(NC[5a]C) +775 H11 H(CC[6a]HN) +775 H12 H(CC[6a]HN) +775 H13 H(C[6a]C[6a]2) +775 H14 H(C[6a]C[6a]2) +775 H15 H(C[6a]C[6a]2) +775 H16 H(C[6a]C[6a]2) +775 H9 H(N[6]C[5a,6]C[6]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -775 C16 CL1 SINGLE n 1.741 0.0100 1.741 0.0100 -775 C16 C18 DOUBLE y 1.373 0.0107 1.373 0.0107 -775 C18 C19 SINGLE y 1.380 0.0199 1.380 0.0199 -775 C15 C16 SINGLE y 1.373 0.0107 1.373 0.0107 -775 C13 C19 DOUBLE y 1.386 0.0100 1.386 0.0100 -775 C14 C15 DOUBLE y 1.380 0.0199 1.380 0.0199 -775 C13 C14 SINGLE y 1.386 0.0100 1.386 0.0100 -775 C12 C13 SINGLE n 1.501 0.0100 1.501 0.0100 -775 N11 C12 SINGLE n 1.443 0.0100 1.443 0.0100 -775 C6 O7 DOUBLE n 1.228 0.0150 1.228 0.0150 -775 C10 N11 SINGLE n 1.376 0.0200 1.376 0.0200 -775 N9 C10 DOUBLE y 1.345 0.0200 1.345 0.0200 -775 N8 N9 SINGLE y 1.366 0.0181 1.366 0.0181 -775 C10 C20 SINGLE y 1.385 0.0200 1.385 0.0200 -775 C6 N8 SINGLE y 1.379 0.0122 1.379 0.0122 -775 C5 C6 SINGLE y 1.369 0.0200 1.369 0.0200 -775 N8 C23 SINGLE y 1.396 0.0200 1.396 0.0200 -775 C20 C23 DOUBLE y 1.403 0.0200 1.403 0.0200 -775 C20 C21 SINGLE n 1.420 0.0100 1.420 0.0100 -775 C4 C5 DOUBLE y 1.375 0.0171 1.375 0.0171 -775 C23 N24 SINGLE y 1.364 0.0200 1.364 0.0200 -775 C21 N22 TRIPLE n 1.149 0.0200 1.149 0.0200 -775 C1 C2 SINGLE n 1.520 0.0121 1.520 0.0121 -775 C4 N24 SINGLE y 1.378 0.0100 1.378 0.0100 -775 C3 C4 SINGLE n 1.503 0.0121 1.503 0.0121 -775 C2 C3 SINGLE n 1.525 0.0100 1.525 0.0100 -775 C1 H1 SINGLE n 1.089 0.0100 0.973 0.0157 -775 C1 H2 SINGLE n 1.089 0.0100 0.973 0.0157 -775 C1 H3 SINGLE n 1.089 0.0100 0.973 0.0157 -775 C2 H4 SINGLE n 1.089 0.0100 0.984 0.0155 -775 C2 H5 SINGLE n 1.089 0.0100 0.984 0.0155 -775 C3 H6 SINGLE n 1.089 0.0100 0.980 0.0127 -775 C3 H7 SINGLE n 1.089 0.0100 0.980 0.0127 -775 C5 H8 SINGLE n 1.082 0.0130 0.941 0.0156 -775 N11 H10 SINGLE n 1.016 0.0100 0.873 0.0200 -775 C12 H11 SINGLE n 1.089 0.0100 0.980 0.0102 -775 C12 H12 SINGLE n 1.089 0.0100 0.980 0.0102 -775 C14 H13 SINGLE n 1.082 0.0130 0.943 0.0173 -775 C15 H14 SINGLE n 1.082 0.0130 0.939 0.0176 -775 C18 H15 SINGLE n 1.082 0.0130 0.939 0.0176 -775 C19 H16 SINGLE n 1.082 0.0130 0.943 0.0173 -775 N24 H9 SINGLE n 1.016 0.0100 0.875 0.0200 +775 C16 CL1 SINGLE n 1.741 0.0126 1.741 0.0126 +775 C16 C18 DOUBLE y 1.374 0.0120 1.374 0.0120 +775 C18 C19 SINGLE y 1.383 0.0100 1.383 0.0100 +775 C15 C16 SINGLE y 1.374 0.0120 1.374 0.0120 +775 C13 C19 DOUBLE y 1.388 0.0123 1.388 0.0123 +775 C14 C15 DOUBLE y 1.383 0.0100 1.383 0.0100 +775 C13 C14 SINGLE y 1.388 0.0123 1.388 0.0123 +775 C12 C13 SINGLE n 1.506 0.0100 1.506 0.0100 +775 N11 C12 SINGLE n 1.445 0.0100 1.445 0.0100 +775 C6 O7 DOUBLE n 1.237 0.0200 1.237 0.0200 +775 C10 N11 SINGLE n 1.357 0.0118 1.357 0.0118 +775 N9 C10 DOUBLE y 1.339 0.0162 1.339 0.0162 +775 N8 N9 SINGLE y 1.386 0.0100 1.386 0.0100 +775 C10 C20 SINGLE y 1.389 0.0200 1.389 0.0200 +775 C6 N8 SINGLE n 1.361 0.0200 1.361 0.0200 +775 C5 C6 SINGLE n 1.449 0.0200 1.449 0.0200 +775 N8 C23 SINGLE y 1.377 0.0177 1.377 0.0177 +775 C20 C23 DOUBLE y 1.413 0.0200 1.413 0.0200 +775 C20 C21 SINGLE n 1.421 0.0100 1.421 0.0100 +775 C4 C5 DOUBLE n 1.353 0.0100 1.353 0.0100 +775 C23 N24 SINGLE n 1.397 0.0100 1.397 0.0100 +775 C21 N22 TRIPLE n 1.143 0.0100 1.143 0.0100 +775 C1 C2 SINGLE n 1.516 0.0200 1.516 0.0200 +775 C4 N24 SINGLE n 1.364 0.0200 1.364 0.0200 +775 C3 C4 SINGLE n 1.501 0.0100 1.501 0.0100 +775 C2 C3 SINGLE n 1.525 0.0100 1.525 0.0100 +775 C1 H1 SINGLE n 1.092 0.0100 0.976 0.0140 +775 C1 H2 SINGLE n 1.092 0.0100 0.976 0.0140 +775 C1 H3 SINGLE n 1.092 0.0100 0.976 0.0140 +775 C2 H4 SINGLE n 1.092 0.0100 0.983 0.0156 +775 C2 H5 SINGLE n 1.092 0.0100 0.983 0.0156 +775 C3 H6 SINGLE n 1.092 0.0100 0.980 0.0200 +775 C3 H7 SINGLE n 1.092 0.0100 0.980 0.0200 +775 C5 H8 SINGLE n 1.085 0.0150 0.945 0.0200 +775 N11 H10 SINGLE n 1.013 0.0120 0.851 0.0200 +775 C12 H11 SINGLE n 1.092 0.0100 0.982 0.0200 +775 C12 H12 SINGLE n 1.092 0.0100 0.982 0.0200 +775 C14 H13 SINGLE n 1.085 0.0150 0.944 0.0143 +775 C15 H14 SINGLE n 1.085 0.0150 0.939 0.0151 +775 C18 H15 SINGLE n 1.085 0.0150 0.939 0.0151 +775 C19 H16 SINGLE n 1.085 0.0150 0.944 0.0143 +775 N24 H9 SINGLE n 1.013 0.0120 0.880 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -120,77 +166,78 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -775 C2 C1 H1 109.562 1.50 -775 C2 C1 H2 109.562 1.50 -775 C2 C1 H3 109.562 1.50 -775 H1 C1 H2 109.380 1.50 -775 H1 C1 H3 109.380 1.50 -775 H2 C1 H3 109.380 1.50 -775 C1 C2 C3 111.439 1.50 -775 C1 C2 H4 109.249 1.50 -775 C1 C2 H5 109.249 1.50 -775 C3 C2 H4 109.359 1.50 -775 C3 C2 H5 109.359 1.50 -775 H4 C2 H5 107.693 1.50 -775 C4 C3 C2 113.184 1.58 -775 C4 C3 H6 108.667 1.50 -775 C4 C3 H7 108.667 1.50 -775 C2 C3 H6 108.674 1.50 -775 C2 C3 H7 108.674 1.50 -775 H6 C3 H7 107.680 1.50 -775 C5 C4 N24 119.408 1.50 -775 C5 C4 C3 122.782 1.58 -775 N24 C4 C3 117.810 1.58 -775 C6 C5 C4 119.958 1.50 -775 C6 C5 H8 120.064 1.50 -775 C4 C5 H8 119.977 1.50 -775 O7 C6 N8 119.492 3.00 -775 O7 C6 C5 121.016 2.72 -775 N8 C6 C5 119.492 3.00 -775 N9 N8 C6 109.471 3.00 -775 N9 N8 C23 111.210 1.50 -775 C6 N8 C23 109.471 3.00 -775 C10 N9 N8 104.585 1.50 -775 N11 C10 N9 123.591 2.83 -775 N11 C10 C20 127.292 2.73 -775 N9 C10 C20 109.116 1.50 -775 C12 N11 C10 120.243 2.32 -775 C12 N11 H10 120.871 1.50 -775 C10 N11 H10 118.886 1.87 -775 C13 C12 N11 114.801 1.50 -775 C13 C12 H11 109.019 1.50 -775 C13 C12 H12 109.019 1.50 -775 N11 C12 H11 108.623 1.50 -775 N11 C12 H12 108.623 1.50 -775 H11 C12 H12 107.855 1.50 -775 C19 C13 C14 118.437 1.50 -775 C19 C13 C12 120.782 1.50 -775 C14 C13 C12 120.782 1.50 -775 C15 C14 C13 121.093 1.50 -775 C15 C14 H13 119.404 1.50 -775 C13 C14 H13 119.503 1.50 -775 C16 C15 C14 119.052 1.50 -775 C16 C15 H14 120.446 1.50 -775 C14 C15 H14 120.502 1.50 -775 CL1 C16 C18 119.363 1.50 -775 CL1 C16 C15 119.363 1.50 -775 C18 C16 C15 121.273 1.50 -775 C16 C18 C19 119.052 1.50 -775 C16 C18 H15 120.446 1.50 -775 C19 C18 H15 120.502 1.50 -775 C18 C19 C13 121.093 1.50 -775 C18 C19 H16 119.404 1.50 -775 C13 C19 H16 119.503 1.50 -775 C10 C20 C23 106.111 1.50 -775 C10 C20 C21 127.387 3.00 -775 C23 C20 C21 126.503 2.25 -775 C20 C21 N22 178.257 1.50 -775 N8 C23 C20 108.341 1.50 -775 N8 C23 N24 120.245 2.04 -775 C20 C23 N24 131.431 1.93 -775 C23 N24 C4 118.410 2.03 -775 C23 N24 H9 120.382 3.00 -775 C4 N24 H9 121.208 2.36 +775 C2 C1 H1 109.544 1.50 +775 C2 C1 H2 109.544 1.50 +775 C2 C1 H3 109.544 1.50 +775 H1 C1 H2 109.381 1.50 +775 H1 C1 H3 109.381 1.50 +775 H2 C1 H3 109.381 1.50 +775 C1 C2 C3 111.612 1.50 +775 C1 C2 H4 109.143 1.50 +775 C1 C2 H5 109.143 1.50 +775 C3 C2 H4 109.310 1.50 +775 C3 C2 H5 109.310 1.50 +775 H4 C2 H5 107.700 1.50 +775 C4 C3 C2 114.035 3.00 +775 C4 C3 H6 108.659 1.85 +775 C4 C3 H7 108.659 1.85 +775 C2 C3 H6 108.630 1.50 +775 C2 C3 H7 108.630 1.50 +775 H6 C3 H7 107.625 1.50 +775 C5 C4 N24 119.225 1.50 +775 C5 C4 C3 122.443 2.09 +775 N24 C4 C3 118.332 2.96 +775 C6 C5 C4 120.225 1.50 +775 C6 C5 H8 119.967 1.50 +775 C4 C5 H8 119.808 1.83 +775 O7 C6 N8 120.049 1.60 +775 O7 C6 C5 120.063 3.00 +775 N8 C6 C5 119.888 3.00 +775 N9 N8 C6 128.839 3.00 +775 N9 N8 C23 110.364 2.47 +775 C6 N8 C23 120.797 3.00 +775 C10 N9 N8 104.731 1.50 +775 N11 C10 N9 123.411 3.00 +775 N11 C10 C20 127.321 1.54 +775 N9 C10 C20 109.268 3.00 +775 C12 N11 C10 123.415 1.76 +775 C12 N11 H10 117.453 3.00 +775 C10 N11 H10 119.132 3.00 +775 C13 C12 N11 112.706 2.61 +775 C13 C12 H11 108.925 1.50 +775 C13 C12 H12 108.925 1.50 +775 N11 C12 H11 108.883 1.50 +775 N11 C12 H12 108.883 1.50 +775 H11 C12 H12 107.933 1.50 +775 C19 C13 C14 118.483 1.50 +775 C19 C13 C12 120.758 1.50 +775 C14 C13 C12 120.758 1.50 +775 C15 C14 C13 121.009 1.50 +775 C15 C14 H13 119.443 1.50 +775 C13 C14 H13 119.548 1.50 +775 C16 C15 C14 119.099 1.50 +775 C16 C15 H14 120.439 1.50 +775 C14 C15 H14 120.462 1.50 +775 CL1 C16 C18 119.350 1.50 +775 CL1 C16 C15 119.350 1.50 +775 C18 C16 C15 121.300 1.50 +775 C16 C18 C19 119.099 1.50 +775 C16 C18 H15 120.439 1.50 +775 C19 C18 H15 120.462 1.50 +775 C18 C19 C13 121.009 1.50 +775 C18 C19 H16 119.443 1.50 +775 C13 C19 H16 119.548 1.50 +775 C10 C20 C23 107.749 3.00 +775 C10 C20 C21 125.660 3.00 +775 C23 C20 C21 126.591 3.00 +775 C20 C21 N22 180.000 3.00 +775 N8 C23 C20 107.889 1.50 +775 N8 C23 N24 120.165 1.52 +775 C20 C23 N24 131.946 3.00 +775 C23 N24 C4 119.700 3.00 +775 C23 N24 H9 120.349 1.50 +775 C4 N24 H9 119.951 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -201,84 +248,119 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -775 sp3_sp3_1 H1 C1 C2 C3 180.000 10.0 3 -775 sp2_sp3_8 C10 N11 C12 C13 120.000 10.0 6 -775 sp2_sp3_2 C19 C13 C12 N11 -90.000 10.0 6 -775 const_39 C12 C13 C14 C15 180.000 10.0 2 -775 const_15 C12 C13 C19 C18 180.000 10.0 2 -775 const_29 C13 C14 C15 C16 0.000 10.0 2 -775 const_26 C14 C15 C16 CL1 180.000 10.0 2 -775 const_23 CL1 C16 C18 C19 180.000 10.0 2 -775 const_17 C16 C18 C19 C13 0.000 10.0 2 -775 other_tor_1 N22 C21 C20 C10 90.000 10.0 1 -775 const_11 C21 C20 C23 N8 180.000 10.0 2 -775 sp3_sp3_10 C1 C2 C3 C4 180.000 10.0 3 -775 sp2_sp2_13 N8 C23 N24 C4 0.000 5.0 2 -775 sp2_sp3_14 C5 C4 C3 C2 -90.000 10.0 6 -775 sp2_sp2_23 C3 C4 N24 C23 180.000 5.0 2 -775 sp2_sp2_3 C3 C4 C5 C6 180.000 5.0 2 -775 sp2_sp2_6 C4 C5 C6 O7 180.000 5.0 2 -775 sp2_sp2_12 O7 C6 N8 N9 0.000 5.0 2 -775 const_33 C20 C23 N8 N9 0.000 10.0 2 -775 const_sp2_sp2_2 C6 N8 N9 C10 180.000 5.0 2 -775 const_sp2_sp2_4 N11 C10 N9 N8 180.000 5.0 2 -775 sp2_sp2_19 N9 C10 N11 C12 0.000 5.0 2 -775 const_sp2_sp2_8 N11 C10 C20 C21 0.000 5.0 2 +775 sp3_sp3_1 H1 C1 C2 C3 180.000 10.0 3 +775 sp2_sp3_1 C10 N11 C12 C13 120.000 20.0 6 +775 sp2_sp3_2 C19 C13 C12 N11 -90.000 20.0 6 +775 const_0 C12 C13 C14 C15 180.000 0.0 1 +775 const_1 C12 C13 C19 C18 180.000 0.0 1 +775 const_2 C13 C14 C15 C16 0.000 0.0 1 +775 const_3 C14 C15 C16 CL1 180.000 0.0 1 +775 const_4 CL1 C16 C18 C19 180.000 0.0 1 +775 const_5 C16 C18 C19 C13 0.000 0.0 1 +775 const_6 C21 C20 C23 N8 180.000 0.0 1 +775 sp3_sp3_2 C1 C2 C3 C4 180.000 10.0 3 +775 sp2_sp2_1 N8 C23 N24 C4 0.000 5.0 1 +775 sp2_sp3_3 C5 C4 C3 C2 -90.000 20.0 6 +775 sp2_sp2_2 C3 C4 N24 C23 180.000 5.0 1 +775 sp2_sp2_3 C3 C4 C5 C6 180.000 5.0 1 +775 sp2_sp2_4 C4 C5 C6 O7 180.000 5.0 1 +775 sp2_sp2_5 O7 C6 N8 N9 0.000 5.0 1 +775 const_7 C20 C23 N8 N9 0.000 0.0 1 +775 const_8 C6 N8 N9 C10 180.000 0.0 1 +775 const_9 N11 C10 N9 N8 180.000 0.0 1 +775 sp2_sp2_6 N9 C10 N11 C12 0.000 5.0 2 +775 const_10 N11 C10 C20 C21 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -775 plan-1 C10 0.020 -775 plan-1 C20 0.020 -775 plan-1 C21 0.020 -775 plan-1 C23 0.020 -775 plan-1 C3 0.020 -775 plan-1 C4 0.020 -775 plan-1 C5 0.020 -775 plan-1 C6 0.020 -775 plan-1 H8 0.020 -775 plan-1 H9 0.020 -775 plan-1 N11 0.020 -775 plan-1 N24 0.020 -775 plan-1 N8 0.020 -775 plan-1 N9 0.020 -775 plan-1 O7 0.020 -775 plan-2 C12 0.020 -775 plan-2 C13 0.020 -775 plan-2 C14 0.020 -775 plan-2 C15 0.020 -775 plan-2 C16 0.020 -775 plan-2 C18 0.020 -775 plan-2 C19 0.020 -775 plan-2 CL1 0.020 -775 plan-2 H13 0.020 -775 plan-2 H14 0.020 -775 plan-2 H15 0.020 -775 plan-2 H16 0.020 -775 plan-3 C10 0.020 -775 plan-3 C12 0.020 -775 plan-3 H10 0.020 -775 plan-3 N11 0.020 +775 plan-1 C12 0.020 +775 plan-1 C13 0.020 +775 plan-1 C14 0.020 +775 plan-1 C15 0.020 +775 plan-1 C16 0.020 +775 plan-1 C18 0.020 +775 plan-1 C19 0.020 +775 plan-1 CL1 0.020 +775 plan-1 H13 0.020 +775 plan-1 H14 0.020 +775 plan-1 H15 0.020 +775 plan-1 H16 0.020 +775 plan-2 C10 0.020 +775 plan-2 C20 0.020 +775 plan-2 C21 0.020 +775 plan-2 C23 0.020 +775 plan-2 C6 0.020 +775 plan-2 N11 0.020 +775 plan-2 N24 0.020 +775 plan-2 N8 0.020 +775 plan-2 N9 0.020 +775 plan-3 C3 0.020 +775 plan-3 C4 0.020 +775 plan-3 C5 0.020 +775 plan-3 N24 0.020 +775 plan-4 C4 0.020 +775 plan-4 C5 0.020 +775 plan-4 C6 0.020 +775 plan-4 H8 0.020 +775 plan-5 C5 0.020 +775 plan-5 C6 0.020 +775 plan-5 N8 0.020 +775 plan-5 O7 0.020 +775 plan-6 C10 0.020 +775 plan-6 C12 0.020 +775 plan-6 H10 0.020 +775 plan-6 N11 0.020 +775 plan-7 C23 0.020 +775 plan-7 C4 0.020 +775 plan-7 H9 0.020 +775 plan-7 N24 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +775 ring-1 C13 YES +775 ring-1 C14 YES +775 ring-1 C15 YES +775 ring-1 C16 YES +775 ring-1 C18 YES +775 ring-1 C19 YES +775 ring-2 N8 YES +775 ring-2 N9 YES +775 ring-2 C10 YES +775 ring-2 C20 YES +775 ring-2 C23 YES +775 ring-3 C4 NO +775 ring-3 C5 NO +775 ring-3 C6 NO +775 ring-3 N8 NO +775 ring-3 C23 NO +775 ring-3 N24 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -775 SMILES ACDLabs 12.01 CCCC=1Nc2n(C(C=1)=O)nc(c2C#N)NCc3ccc(Cl)cc3 -775 InChI InChI 1.03 InChI=1S/C17H16ClN5O/c1-2-3-13-8-15(24)23-17(21-13)14(9-19)16(22-23)20-10-11-4-6-12(18)7-5-11/h4-8,21H,2-3,10H2,1H3,(H,20,22) -775 InChIKey InChI 1.03 WMUCQGGTSRVMIG-UHFFFAOYSA-N -775 SMILES_CANONICAL CACTVS 3.385 CCCC1=CC(=O)n2nc(NCc3ccc(Cl)cc3)c(C#N)c2N1 -775 SMILES CACTVS 3.385 CCCC1=CC(=O)n2nc(NCc3ccc(Cl)cc3)c(C#N)c2N1 -775 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 CCCC1=CC(=O)n2c(c(c(n2)NCc3ccc(cc3)Cl)C#N)N1 -775 SMILES "OpenEye OEToolkits" 1.9.2 CCCC1=CC(=O)n2c(c(c(n2)NCc3ccc(cc3)Cl)C#N)N1 +775 SMILES ACDLabs 12.01 "CCCC=1Nc2n(C(C=1)=O)nc(c2C#N)NCc3ccc(Cl)cc3" +775 InChI InChI 1.03 "InChI=1S/C17H16ClN5O/c1-2-3-13-8-15(24)23-17(21-13)14(9-19)16(22-23)20-10-11-4-6-12(18)7-5-11/h4-8,21H,2-3,10H2,1H3,(H,20,22)" +775 InChIKey InChI 1.03 WMUCQGGTSRVMIG-UHFFFAOYSA-N +775 SMILES_CANONICAL CACTVS 3.385 "CCCC1=CC(=O)n2nc(NCc3ccc(Cl)cc3)c(C#N)c2N1" +775 SMILES CACTVS 3.385 "CCCC1=CC(=O)n2nc(NCc3ccc(Cl)cc3)c(C#N)c2N1" +775 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCC1=CC(=O)n2c(c(c(n2)NCc3ccc(cc3)Cl)C#N)N1" +775 SMILES "OpenEye OEToolkits" 1.9.2 "CCCC1=CC(=O)n2c(c(c(n2)NCc3ccc(cc3)Cl)C#N)N1" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -775 acedrg 243 "dictionary generator" -775 acedrg_database 11 "data source" -775 rdkit 2017.03.2 "Chemoinformatics tool" -775 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +775 acedrg 326 "dictionary generator" +775 acedrg_database 12 "data source" +775 rdkit 2023.03.3 "Chemoinformatics tool" +775 servalcat 0.4.120 'optimization tool' diff --git a/7/778.cif b/7/778.cif index 758fc67ba..12ca80ccf 100644 --- a/7/778.cif +++ b/7/778.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,130 +7,186 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -778 778 4-[(5-{[4-(3-CHLOROPHENYL)-3-OXOPIPERAZIN-1-YL]METHYL}-1H-IMIDAZOL-1-YL)METHYL]BENZONITRILE NON-POLYMER 49 29 . -# +778 778 "4-[(5-{[4-(3-CHLOROPHENYL)-3-OXOPIPERAZIN-1-YL]METHYL}-1H-IMIDAZOL-1-YL)METHYL]BENZONITRILE" NON-POLYMER 49 29 . + data_comp_778 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -778 N1 N NT 0 18.593 135.025 -0.183 -778 C2 C CH2 0 17.263 135.432 0.304 -778 C3 C CH2 0 19.637 135.250 0.830 -778 C4 C CH2 0 18.882 135.698 -1.458 -778 C5 C CH2 0 16.175 134.961 -0.636 -778 C7 C CR5 0 19.654 134.199 1.890 -778 C8 C CR6 0 17.825 135.454 -2.493 -778 N9 N NR6 0 16.567 135.128 -2.056 -778 N11 N NT 0 20.256 132.931 1.749 -778 C12 C CR15 0 19.125 134.216 3.144 -778 O13 O O 0 18.108 135.554 -3.682 -778 C14 C CR6 0 15.500 134.903 -3.011 -778 C16 C CH2 0 20.971 132.391 0.598 -778 C17 C CR15 0 20.044 132.289 2.935 -778 N18 N NRD5 0 19.371 133.023 3.795 -778 C20 C CR16 0 14.976 133.629 -3.190 -778 C21 C CR16 0 14.981 135.959 -3.751 -778 C25 C CR6 0 20.104 132.199 -0.625 -778 C26 C CR6 0 13.938 133.420 -4.116 -778 C27 C CR16 0 13.957 135.735 -4.663 -778 C28 C CR16 0 20.537 132.629 -1.876 -778 C29 C CR16 0 18.856 131.590 -0.528 -778 C30 C CR16 0 13.429 134.470 -4.852 -778 CL31 CL CL 0 13.302 131.814 -4.324 -778 C32 C CR16 0 19.755 132.460 -2.992 -778 C33 C CR16 0 18.066 131.416 -1.637 -778 C34 C CR6 0 18.512 131.851 -2.878 -778 C35 C CSP 0 17.688 131.670 -4.046 -778 N36 N NSP 0 17.062 131.528 -5.000 -778 H21A H H 0 17.104 135.055 1.192 -778 H22 H H 0 17.228 136.407 0.379 -778 H31 H H 0 19.495 136.124 1.250 -778 H32A H H 0 20.514 135.267 0.393 -778 H41 H H 0 19.733 135.387 -1.803 -778 H42 H H 0 18.956 136.654 -1.306 -778 H51 H H 0 15.352 135.473 -0.464 -778 H52 H H 0 15.984 134.011 -0.464 -778 H12 H H 0 18.655 134.939 3.525 -778 H161 H H 0 21.362 131.525 0.848 -778 H162 H H 0 21.710 132.999 0.375 -778 H17 H H 0 20.350 131.416 3.108 -778 H20 H H 0 15.321 132.913 -2.691 -778 H21 H H 0 15.329 136.825 -3.636 -778 H27 H H 0 13.617 136.455 -5.157 -778 H28 H H 0 21.379 133.044 -1.959 -778 H29 H H 0 18.548 131.292 0.312 -778 H30 H H 0 12.734 134.328 -5.471 -778 H32 H H 0 20.065 132.758 -3.829 -778 H33 H H 0 17.225 131.002 -1.552 +778 N1 N1 N N30 0 18.642 135.133 -0.139 +778 C2 C2 C CH2 0 17.244 135.249 0.336 +778 C3 C3 C CH2 0 19.651 135.383 0.916 +778 C4 C4 C CH2 0 18.841 135.897 -1.385 +778 C5 C5 C CH2 0 16.278 134.667 -0.677 +778 C7 C7 C CR5 0 19.738 134.278 1.921 +778 C8 C8 C CR6 0 17.833 135.552 -2.461 +778 N9 N9 N NH0 0 16.563 135.075 -2.077 +778 N11 N11 N NH0 0 20.323 133.023 1.722 +778 C12 C12 C CR15 0 19.257 134.237 3.212 +778 O13 O13 O O 0 18.175 135.728 -3.630 +778 C14 C14 C CR6 0 15.510 134.871 -3.059 +778 C16 C16 C CH2 0 20.997 132.538 0.516 +778 C17 C17 C CR15 0 20.176 132.332 2.881 +778 N18 N18 N N20 0 19.538 133.024 3.799 +778 C20 C20 C CR16 0 14.683 133.747 -3.025 +778 C21 C21 C CR16 0 15.199 135.879 -3.966 +778 C25 C25 C CR6 0 20.096 132.265 -0.673 +778 C26 C26 C CR6 0 13.668 133.612 -3.965 +778 C27 C27 C CR16 0 14.173 135.721 -4.884 +778 C28 C28 C CR16 0 20.488 132.648 -1.946 +778 C29 C29 C CR16 0 18.879 131.621 -0.523 +778 C30 C30 C CR16 0 13.394 134.589 -4.889 +778 CL31 CL31 CL CL 0 12.704 132.162 -3.941 +778 C32 C32 C CR16 0 19.689 132.411 -3.035 +778 C33 C33 C CR16 0 18.069 131.376 -1.603 +778 C34 C34 C CR6 0 18.472 131.771 -2.868 +778 C35 C35 C CSP 0 17.630 131.516 -4.008 +778 N36 N36 N NSP 0 16.962 131.315 -4.914 +778 H21A H21A H H 0 17.021 136.194 0.495 +778 H22 H22 H H 0 17.133 134.766 1.185 +778 H31 H31 H H 0 19.433 136.221 1.378 +778 H32A H32A H H 0 20.532 135.504 0.501 +778 H41 H41 H H 0 19.728 135.727 -1.729 +778 H42 H42 H H 0 18.789 136.846 -1.199 +778 H51 H51 H H 0 15.367 134.949 -0.441 +778 H52 H52 H H 0 16.311 133.688 -0.617 +778 H12 H12 H H 0 18.806 134.932 3.634 +778 H161 H161 H H 0 21.475 131.709 0.741 +778 H162 H162 H H 0 21.683 133.195 0.260 +778 H17 H17 H H 0 20.500 131.444 3.004 +778 H20 H20 H H 0 14.854 133.044 -2.423 +778 H21 H21 H H 0 15.718 136.659 -3.987 +778 H27 H27 H H 0 14.002 136.402 -5.509 +778 H28 H28 H H 0 21.315 133.087 -2.065 +778 H29 H29 H H 0 18.598 131.352 0.337 +778 H30 H30 H H 0 12.694 134.485 -5.509 +778 H32 H32 H H 0 19.971 132.683 -3.893 +778 H33 H33 H H 0 17.242 130.940 -1.481 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +778 N1 N[6](C[6]C[6]HH)2(CC[5a]HH){1|N<3>,1|O<1>,2|H<1>} +778 C2 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<3>,2|H<1>} +778 C3 C(C[5a]C[5a]N[5a])(N[6]C[6]2)(H)2 +778 C4 C[6](C[6]N[6]O)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +778 C5 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|O<1>,2|C<3>,2|C<4>} +778 C7 C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CN[6]HH){1|H<1>} +778 C8 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(O){2|C<3>,2|C<4>,2|H<1>} +778 N9 N[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]O){1|N<3>,2|C<3>,6|H<1>} +778 N11 N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CC[6a]HH){1|H<1>} +778 C12 C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +778 O13 O(C[6]C[6]N[6]) +778 C14 C[6a](C[6a]C[6a]H)2(N[6]C[6]2){1|Cl<1>,1|C<3>,1|O<1>,2|C<4>,3|H<1>} +778 C16 C(C[6a]C[6a]2)(N[5a]C[5a]2)(H)2 +778 C17 C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +778 N18 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|C<4>} +778 C20 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]Cl)(H){1|C<4>,2|C<3>,2|H<1>} +778 C21 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>,2|H<1>} +778 C25 C[6a](C[6a]C[6a]H)2(CN[5a]HH){1|C<3>,2|H<1>} +778 C26 C[6a](C[6a]C[6a]H)2(Cl){1|C<3>,1|H<1>,1|N<3>} +778 C27 C[6a](C[6a]C[6a]H)2(H){1|Cl<1>,1|C<3>,1|N<3>} +778 C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +778 C29 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +778 C30 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +778 CL31 Cl(C[6a]C[6a]2) +778 C32 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +778 C33 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +778 C34 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +778 C35 C(C[6a]C[6a]2)(N) +778 N36 N(CC[6a]) +778 H21A H(C[6]C[6]N[6]H) +778 H22 H(C[6]C[6]N[6]H) +778 H31 H(CC[5a]N[6]H) +778 H32A H(CC[5a]N[6]H) +778 H41 H(C[6]C[6]N[6]H) +778 H42 H(C[6]C[6]N[6]H) +778 H51 H(C[6]C[6]N[6]H) +778 H52 H(C[6]C[6]N[6]H) +778 H12 H(C[5a]C[5a]N[5a]) +778 H161 H(CC[6a]N[5a]H) +778 H162 H(CC[6a]N[5a]H) +778 H17 H(C[5a]N[5a]2) +778 H20 H(C[6a]C[6a]2) +778 H21 H(C[6a]C[6a]2) +778 H27 H(C[6a]C[6a]2) +778 H28 H(C[6a]C[6a]2) +778 H29 H(C[6a]C[6a]2) +778 H30 H(C[6a]C[6a]2) +778 H32 H(C[6a]C[6a]2) +778 H33 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -778 N1 C2 SINGLE n 1.470 0.0100 1.470 0.0100 -778 N1 C3 SINGLE n 1.468 0.0104 1.468 0.0104 -778 N1 C4 SINGLE n 1.467 0.0112 1.467 0.0112 -778 C2 C5 SINGLE n 1.511 0.0100 1.511 0.0100 -778 C3 C7 SINGLE n 1.492 0.0100 1.492 0.0100 -778 C4 C8 SINGLE n 1.498 0.0100 1.498 0.0100 -778 C5 N9 SINGLE n 1.478 0.0100 1.478 0.0100 -778 C7 N11 SINGLE y 1.416 0.0200 1.416 0.0200 -778 C7 C12 DOUBLE y 1.361 0.0117 1.361 0.0117 -778 C8 N9 SINGLE n 1.361 0.0125 1.361 0.0125 -778 C8 O13 DOUBLE n 1.225 0.0100 1.225 0.0100 -778 N9 C14 SINGLE n 1.446 0.0141 1.446 0.0141 -778 N11 C16 SINGLE n 1.458 0.0100 1.458 0.0100 -778 N11 C17 SINGLE y 1.368 0.0147 1.368 0.0147 -778 C12 N18 SINGLE y 1.379 0.0100 1.379 0.0100 -778 C14 C20 DOUBLE y 1.387 0.0100 1.387 0.0100 -778 C14 C21 SINGLE y 1.386 0.0100 1.386 0.0100 -778 C16 C25 SINGLE n 1.510 0.0100 1.510 0.0100 -778 C17 N18 DOUBLE y 1.314 0.0110 1.314 0.0110 -778 C20 C26 SINGLE y 1.397 0.0200 1.397 0.0200 -778 C21 C27 DOUBLE y 1.385 0.0100 1.385 0.0100 -778 C25 C28 DOUBLE y 1.387 0.0100 1.387 0.0100 -778 C25 C29 SINGLE y 1.387 0.0100 1.387 0.0100 -778 C26 C30 DOUBLE y 1.376 0.0105 1.376 0.0105 -778 C26 CL31 SINGLE n 1.740 0.0100 1.740 0.0100 -778 C27 C30 SINGLE y 1.377 0.0128 1.377 0.0128 -778 C28 C32 SINGLE y 1.369 0.0100 1.369 0.0100 -778 C29 C33 DOUBLE y 1.369 0.0100 1.369 0.0100 -778 C32 C34 DOUBLE y 1.386 0.0100 1.386 0.0100 -778 C33 C34 SINGLE y 1.386 0.0100 1.386 0.0100 -778 C34 C35 SINGLE n 1.441 0.0112 1.441 0.0112 -778 C35 N36 TRIPLE n 1.149 0.0200 1.149 0.0200 -778 C2 H21A SINGLE n 1.089 0.0100 0.978 0.0109 -778 C2 H22 SINGLE n 1.089 0.0100 0.978 0.0109 -778 C3 H31 SINGLE n 1.089 0.0100 0.979 0.0148 -778 C3 H32A SINGLE n 1.089 0.0100 0.979 0.0148 -778 C4 H41 SINGLE n 1.089 0.0100 0.970 0.0100 -778 C4 H42 SINGLE n 1.089 0.0100 0.970 0.0100 -778 C5 H51 SINGLE n 1.089 0.0100 0.984 0.0108 -778 C5 H52 SINGLE n 1.089 0.0100 0.984 0.0108 -778 C12 H12 SINGLE n 1.082 0.0130 0.942 0.0176 -778 C16 H161 SINGLE n 1.089 0.0100 0.982 0.0178 -778 C16 H162 SINGLE n 1.089 0.0100 0.982 0.0178 -778 C17 H17 SINGLE n 1.082 0.0130 0.941 0.0173 -778 C20 H20 SINGLE n 1.082 0.0130 0.938 0.0107 -778 C21 H21 SINGLE n 1.082 0.0130 0.940 0.0200 -778 C27 H27 SINGLE n 1.082 0.0130 0.937 0.0130 -778 C28 H28 SINGLE n 1.082 0.0130 0.943 0.0173 -778 C29 H29 SINGLE n 1.082 0.0130 0.943 0.0173 -778 C30 H30 SINGLE n 1.082 0.0130 0.941 0.0166 -778 C32 H32 SINGLE n 1.082 0.0130 0.941 0.0168 -778 C33 H33 SINGLE n 1.082 0.0130 0.941 0.0168 +778 N1 C2 SINGLE n 1.468 0.0100 1.468 0.0100 +778 N1 C3 SINGLE n 1.468 0.0100 1.468 0.0100 +778 N1 C4 SINGLE n 1.465 0.0100 1.465 0.0100 +778 C2 C5 SINGLE n 1.513 0.0105 1.513 0.0105 +778 C3 C7 SINGLE n 1.492 0.0100 1.492 0.0100 +778 C4 C8 SINGLE n 1.510 0.0100 1.510 0.0100 +778 C5 N9 SINGLE n 1.472 0.0110 1.472 0.0110 +778 C7 N11 SINGLE y 1.384 0.0200 1.384 0.0200 +778 C7 C12 DOUBLE y 1.380 0.0200 1.380 0.0200 +778 C8 N9 SINGLE n 1.357 0.0200 1.357 0.0200 +778 C8 O13 DOUBLE n 1.229 0.0102 1.229 0.0102 +778 N9 C14 SINGLE n 1.438 0.0100 1.438 0.0100 +778 N11 C16 SINGLE n 1.460 0.0100 1.460 0.0100 +778 N11 C17 SINGLE y 1.355 0.0200 1.355 0.0200 +778 C12 N18 SINGLE y 1.377 0.0100 1.377 0.0100 +778 C14 C20 DOUBLE y 1.387 0.0100 1.387 0.0100 +778 C14 C21 SINGLE y 1.385 0.0100 1.385 0.0100 +778 C16 C25 SINGLE n 1.512 0.0100 1.512 0.0100 +778 C17 N18 DOUBLE y 1.314 0.0100 1.314 0.0100 +778 C20 C26 SINGLE y 1.391 0.0196 1.391 0.0196 +778 C21 C27 DOUBLE y 1.386 0.0100 1.386 0.0100 +778 C25 C28 DOUBLE y 1.382 0.0125 1.382 0.0125 +778 C25 C29 SINGLE y 1.382 0.0125 1.382 0.0125 +778 C26 C30 DOUBLE y 1.376 0.0105 1.376 0.0105 +778 C26 CL31 SINGLE n 1.741 0.0100 1.741 0.0100 +778 C27 C30 SINGLE y 1.378 0.0130 1.378 0.0130 +778 C28 C32 SINGLE y 1.372 0.0100 1.372 0.0100 +778 C29 C33 DOUBLE y 1.372 0.0100 1.372 0.0100 +778 C32 C34 DOUBLE y 1.386 0.0113 1.386 0.0113 +778 C33 C34 SINGLE y 1.386 0.0113 1.386 0.0113 +778 C34 C35 SINGLE n 1.440 0.0107 1.440 0.0107 +778 C35 N36 TRIPLE n 1.143 0.0104 1.143 0.0104 +778 C2 H21A SINGLE n 1.092 0.0100 0.983 0.0115 +778 C2 H22 SINGLE n 1.092 0.0100 0.983 0.0115 +778 C3 H31 SINGLE n 1.092 0.0100 0.979 0.0184 +778 C3 H32A SINGLE n 1.092 0.0100 0.979 0.0184 +778 C4 H41 SINGLE n 1.092 0.0100 0.964 0.0200 +778 C4 H42 SINGLE n 1.092 0.0100 0.964 0.0200 +778 C5 H51 SINGLE n 1.092 0.0100 0.982 0.0143 +778 C5 H52 SINGLE n 1.092 0.0100 0.982 0.0143 +778 C12 H12 SINGLE n 1.085 0.0150 0.929 0.0143 +778 C16 H161 SINGLE n 1.092 0.0100 0.982 0.0192 +778 C16 H162 SINGLE n 1.092 0.0100 0.982 0.0192 +778 C17 H17 SINGLE n 1.085 0.0150 0.953 0.0200 +778 C20 H20 SINGLE n 1.085 0.0150 0.942 0.0100 +778 C21 H21 SINGLE n 1.085 0.0150 0.938 0.0164 +778 C27 H27 SINGLE n 1.085 0.0150 0.940 0.0187 +778 C28 H28 SINGLE n 1.085 0.0150 0.944 0.0143 +778 C29 H29 SINGLE n 1.085 0.0150 0.944 0.0143 +778 C30 H30 SINGLE n 1.085 0.0150 0.941 0.0164 +778 C32 H32 SINGLE n 1.085 0.0150 0.943 0.0163 +778 C33 H33 SINGLE n 1.085 0.0150 0.943 0.0163 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -139,95 +194,96 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -778 C2 N1 C3 110.398 1.50 -778 C2 N1 C4 110.232 1.94 -778 C3 N1 C4 111.592 1.98 -778 N1 C2 C5 110.760 1.50 -778 N1 C2 H21A 109.490 1.50 -778 N1 C2 H22 109.490 1.50 -778 C5 C2 H21A 109.482 1.50 -778 C5 C2 H22 109.482 1.50 -778 H21A C2 H22 108.187 1.50 -778 N1 C3 C7 111.662 2.68 -778 N1 C3 H31 108.883 1.50 -778 N1 C3 H32A 108.883 1.50 -778 C7 C3 H31 108.919 1.50 -778 C7 C3 H32A 108.919 1.50 -778 H31 C3 H32A 107.917 1.50 -778 N1 C4 C8 112.324 2.63 -778 N1 C4 H41 109.384 1.50 -778 N1 C4 H42 109.384 1.50 -778 C8 C4 H41 108.871 1.50 -778 C8 C4 H42 108.871 1.50 -778 H41 C4 H42 107.805 1.72 -778 C2 C5 N9 110.160 1.50 -778 C2 C5 H51 109.514 1.50 -778 C2 C5 H52 109.514 1.50 -778 N9 C5 H51 109.367 1.50 -778 N9 C5 H52 109.367 1.50 -778 H51 C5 H52 108.196 1.50 -778 C3 C7 N11 123.469 1.50 -778 C3 C7 C12 129.001 2.99 -778 N11 C7 C12 107.530 2.05 -778 C4 C8 N9 117.534 1.63 -778 C4 C8 O13 120.397 1.72 -778 N9 C8 O13 122.069 1.50 -778 C5 N9 C8 123.300 2.69 -778 C5 N9 C14 117.548 2.71 -778 C8 N9 C14 119.151 1.85 -778 C7 N11 C16 124.795 3.00 -778 C7 N11 C17 108.641 1.96 -778 C16 N11 C17 125.852 1.50 -778 C7 C12 N18 110.592 1.50 -778 C7 C12 H12 125.213 1.50 -778 N18 C12 H12 124.195 2.11 -778 N9 C14 C20 120.379 1.50 -778 N9 C14 C21 120.278 1.50 -778 C20 C14 C21 119.343 1.81 -778 N11 C16 C25 113.138 1.61 -778 N11 C16 H161 108.856 1.50 -778 N11 C16 H162 108.856 1.50 -778 C25 C16 H161 109.049 1.50 -778 C25 C16 H162 109.049 1.50 -778 H161 C16 H162 107.959 1.50 -778 N11 C17 N18 113.063 1.50 -778 N11 C17 H17 122.850 1.68 -778 N18 C17 H17 124.087 1.50 -778 C12 N18 C17 104.800 1.50 -778 C14 C20 C26 120.329 1.50 -778 C14 C20 H20 119.305 1.50 -778 C26 C20 H20 120.367 1.50 -778 C14 C21 C27 119.865 1.50 -778 C14 C21 H21 119.900 1.50 -778 C27 C21 H21 120.235 1.50 -778 C16 C25 C28 120.677 1.50 -778 C16 C25 C29 120.677 1.50 -778 C28 C25 C29 118.645 1.50 -778 C20 C26 C30 121.037 1.50 -778 C20 C26 CL31 118.870 1.50 -778 C30 C26 CL31 120.093 1.50 -778 C21 C27 C30 120.784 1.50 -778 C21 C27 H27 119.567 1.50 -778 C30 C27 H27 119.649 1.50 -778 C25 C28 C32 120.879 1.50 -778 C25 C28 H28 119.580 1.50 -778 C32 C28 H28 119.541 1.50 -778 C25 C29 C33 120.879 1.50 -778 C25 C29 H29 119.580 1.50 -778 C33 C29 H29 119.541 1.50 -778 C26 C30 C27 118.642 1.50 -778 C26 C30 H30 120.669 1.50 -778 C27 C30 H30 120.689 1.50 -778 C28 C32 C34 119.776 1.50 -778 C28 C32 H32 119.849 1.50 -778 C34 C32 H32 120.375 1.50 -778 C29 C33 C34 119.776 1.50 -778 C29 C33 H33 119.849 1.50 -778 C34 C33 H33 120.375 1.50 -778 C32 C34 C33 120.041 1.50 -778 C32 C34 C35 119.981 1.50 -778 C33 C34 C35 119.981 1.50 -778 C34 C35 N36 177.968 1.50 +778 C2 N1 C3 110.461 1.79 +778 C2 N1 C4 110.305 2.23 +778 C3 N1 C4 111.703 3.00 +778 N1 C2 C5 110.832 1.50 +778 N1 C2 H21A 109.555 1.50 +778 N1 C2 H22 109.555 1.50 +778 C5 C2 H21A 109.480 1.50 +778 C5 C2 H22 109.480 1.50 +778 H21A C2 H22 108.210 1.50 +778 N1 C3 C7 112.461 1.57 +778 N1 C3 H31 109.113 1.50 +778 N1 C3 H32A 109.113 1.50 +778 C7 C3 H31 109.585 1.50 +778 C7 C3 H32A 109.585 1.50 +778 H31 C3 H32A 107.871 1.50 +778 N1 C4 C8 112.176 3.00 +778 N1 C4 H41 109.372 1.50 +778 N1 C4 H42 109.372 1.50 +778 C8 C4 H41 109.109 1.50 +778 C8 C4 H42 109.109 1.50 +778 H41 C4 H42 107.936 3.00 +778 C2 C5 N9 110.123 2.57 +778 C2 C5 H51 109.538 1.50 +778 C2 C5 H52 109.538 1.50 +778 N9 C5 H51 109.432 1.50 +778 N9 C5 H52 109.432 1.50 +778 H51 C5 H52 108.159 1.50 +778 C3 C7 N11 122.952 2.95 +778 C3 C7 C12 130.950 1.50 +778 N11 C7 C12 106.097 1.50 +778 C4 C8 N9 117.242 1.50 +778 C4 C8 O13 120.463 3.00 +778 N9 C8 O13 122.294 1.50 +778 C5 N9 C8 123.612 2.44 +778 C5 N9 C14 115.736 3.00 +778 C8 N9 C14 120.653 1.50 +778 C7 N11 C16 125.763 1.53 +778 C7 N11 C17 107.612 1.50 +778 C16 N11 C17 126.625 1.50 +778 C7 C12 N18 110.150 2.34 +778 C7 C12 H12 125.045 1.50 +778 N18 C12 H12 124.805 3.00 +778 N9 C14 C20 120.054 1.50 +778 N9 C14 C21 119.968 1.50 +778 C20 C14 C21 119.978 3.00 +778 N11 C16 C25 112.961 1.93 +778 N11 C16 H161 108.720 1.50 +778 N11 C16 H162 108.720 1.50 +778 C25 C16 H161 109.083 1.50 +778 C25 C16 H162 109.083 1.50 +778 H161 C16 H162 107.993 2.47 +778 N11 C17 N18 111.189 3.00 +778 N11 C17 H17 123.960 3.00 +778 N18 C17 H17 124.851 2.31 +778 C12 N18 C17 104.952 1.50 +778 C14 C20 C26 118.813 1.50 +778 C14 C20 H20 120.560 1.50 +778 C26 C20 H20 120.627 1.50 +778 C14 C21 C27 119.864 1.50 +778 C14 C21 H21 119.947 1.50 +778 C27 C21 H21 120.189 1.50 +778 C16 C25 C28 120.629 2.12 +778 C16 C25 C29 120.629 2.12 +778 C28 C25 C29 118.741 1.50 +778 C20 C26 C30 121.940 1.92 +778 C20 C26 CL31 118.533 1.50 +778 C30 C26 CL31 119.527 1.50 +778 C21 C27 C30 120.847 1.50 +778 C21 C27 H27 119.547 1.50 +778 C30 C27 H27 119.606 1.50 +778 C25 C28 C32 120.863 1.50 +778 C25 C28 H28 119.585 1.50 +778 C32 C28 H28 119.552 1.50 +778 C25 C29 C33 120.863 1.50 +778 C25 C29 H29 119.585 1.50 +778 C33 C29 H29 119.552 1.50 +778 C26 C30 C27 118.559 1.50 +778 C26 C30 H30 120.691 1.50 +778 C27 C30 H30 120.751 1.50 +778 C28 C32 C34 119.736 1.50 +778 C28 C32 H32 119.893 1.50 +778 C34 C32 H32 120.370 1.50 +778 C29 C33 C34 119.736 1.50 +778 C29 C33 H33 119.893 1.50 +778 C34 C33 H33 120.370 1.50 +778 C32 C34 C33 120.060 1.50 +778 C32 C34 C35 119.970 1.50 +778 C33 C34 C35 119.970 1.50 +778 C34 C35 N36 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -238,35 +294,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -778 sp3_sp3_2 C5 C2 N1 C3 180.000 10.0 3 -778 sp3_sp3_16 C7 C3 N1 C2 180.000 10.0 3 -778 sp3_sp3_23 C8 C4 N1 C3 -60.000 10.0 3 -778 const_15 N9 C14 C20 C26 180.000 10.0 2 -778 const_59 N9 C14 C21 C27 180.000 10.0 2 -778 sp2_sp3_26 C28 C25 C16 N11 -90.000 10.0 6 -778 const_sp2_sp2_9 N11 C17 N18 C12 0.000 5.0 2 -778 const_18 C14 C20 C26 CL31 180.000 10.0 2 -778 const_29 C14 C21 C27 C30 0.000 10.0 2 -778 const_35 C16 C25 C28 C32 180.000 10.0 2 -778 const_63 C16 C25 C29 C33 180.000 10.0 2 -778 const_23 CL31 C26 C30 C27 180.000 10.0 2 -778 const_25 C21 C27 C30 C26 0.000 10.0 2 -778 sp3_sp3_7 N1 C2 C5 N9 -60.000 10.0 3 -778 const_37 C25 C28 C32 C34 0.000 10.0 2 -778 const_49 C25 C29 C33 C34 0.000 10.0 2 -778 const_42 C28 C32 C34 C35 180.000 10.0 2 -778 const_46 C29 C33 C34 C35 180.000 10.0 2 -778 other_tor_1 N36 C35 C34 C32 90.000 10.0 1 -778 sp2_sp3_14 N11 C7 C3 N1 -90.000 10.0 6 -778 sp2_sp3_10 O13 C8 C4 N1 180.000 10.0 6 -778 sp2_sp3_1 C8 N9 C5 C2 0.000 10.0 6 -778 const_sp2_sp2_4 C3 C7 N11 C16 0.000 5.0 2 -778 const_54 N18 C12 C7 C3 180.000 10.0 2 -778 sp2_sp2_3 O13 C8 N9 C5 180.000 5.0 2 -778 sp2_sp2_5 C20 C14 N9 C5 180.000 5.0 2 -778 sp2_sp3_20 C7 N11 C16 C25 -90.000 10.0 6 -778 const_sp2_sp2_6 N18 C17 N11 C16 180.000 5.0 2 -778 const_11 C7 C12 N18 C17 0.000 10.0 2 +778 sp3_sp3_1 C5 C2 N1 C3 180.000 10.0 3 +778 sp3_sp3_2 C7 C3 N1 C2 -60.000 10.0 3 +778 sp3_sp3_3 C8 C4 N1 C3 -60.000 10.0 3 +778 const_0 N9 C14 C20 C26 180.000 0.0 1 +778 const_1 N9 C14 C21 C27 180.000 0.0 1 +778 sp2_sp3_1 C28 C25 C16 N11 -90.000 20.0 6 +778 const_2 N11 C17 N18 C12 0.000 0.0 1 +778 const_3 C14 C20 C26 CL31 180.000 0.0 1 +778 const_4 C14 C21 C27 C30 0.000 0.0 1 +778 const_5 C16 C25 C28 C32 180.000 0.0 1 +778 const_6 C16 C25 C29 C33 180.000 0.0 1 +778 const_7 CL31 C26 C30 C27 180.000 0.0 1 +778 const_8 C21 C27 C30 C26 0.000 0.0 1 +778 sp3_sp3_4 N1 C2 C5 N9 -60.000 10.0 3 +778 const_9 C25 C28 C32 C34 0.000 0.0 1 +778 const_10 C25 C29 C33 C34 0.000 0.0 1 +778 const_11 C28 C32 C34 C35 180.000 0.0 1 +778 const_12 C29 C33 C34 C35 180.000 0.0 1 +778 sp2_sp3_2 N11 C7 C3 N1 -90.000 20.0 6 +778 sp2_sp3_3 O13 C8 C4 N1 180.000 20.0 6 +778 sp2_sp3_4 C8 N9 C5 C2 0.000 20.0 6 +778 const_13 C3 C7 N11 C16 0.000 0.0 1 +778 const_14 N18 C12 C7 C3 180.000 0.0 1 +778 sp2_sp2_1 O13 C8 N9 C5 180.000 5.0 1 +778 sp2_sp2_2 C20 C14 N9 C5 180.000 5.0 2 +778 sp2_sp3_5 C7 N11 C16 C25 -90.000 20.0 6 +778 const_15 N18 C17 N11 C16 180.000 0.0 1 +778 const_16 C7 C12 N18 C17 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -275,72 +331,104 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -778 chir_1 N1 C4 C3 C2 negative +778 chir_1 N1 C4 C3 C2 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -778 plan-1 C14 0.020 -778 plan-1 C20 0.020 -778 plan-1 C21 0.020 -778 plan-1 C26 0.020 -778 plan-1 C27 0.020 -778 plan-1 C30 0.020 -778 plan-1 CL31 0.020 -778 plan-1 H20 0.020 -778 plan-1 H21 0.020 -778 plan-1 H27 0.020 -778 plan-1 H30 0.020 -778 plan-1 N9 0.020 -778 plan-2 C12 0.020 -778 plan-2 C16 0.020 -778 plan-2 C17 0.020 -778 plan-2 C3 0.020 -778 plan-2 C7 0.020 -778 plan-2 H12 0.020 -778 plan-2 H17 0.020 -778 plan-2 N11 0.020 -778 plan-2 N18 0.020 -778 plan-3 C16 0.020 -778 plan-3 C25 0.020 -778 plan-3 C28 0.020 -778 plan-3 C29 0.020 -778 plan-3 C32 0.020 -778 plan-3 C33 0.020 -778 plan-3 C34 0.020 -778 plan-3 C35 0.020 -778 plan-3 H28 0.020 -778 plan-3 H29 0.020 -778 plan-3 H32 0.020 -778 plan-3 H33 0.020 -778 plan-4 C4 0.020 -778 plan-4 C8 0.020 -778 plan-4 N9 0.020 -778 plan-4 O13 0.020 -778 plan-5 C14 0.020 -778 plan-5 C5 0.020 -778 plan-5 C8 0.020 -778 plan-5 N9 0.020 +778 plan-1 C14 0.020 +778 plan-1 C20 0.020 +778 plan-1 C21 0.020 +778 plan-1 C26 0.020 +778 plan-1 C27 0.020 +778 plan-1 C30 0.020 +778 plan-1 CL31 0.020 +778 plan-1 H20 0.020 +778 plan-1 H21 0.020 +778 plan-1 H27 0.020 +778 plan-1 H30 0.020 +778 plan-1 N9 0.020 +778 plan-2 C12 0.020 +778 plan-2 C16 0.020 +778 plan-2 C17 0.020 +778 plan-2 C3 0.020 +778 plan-2 C7 0.020 +778 plan-2 H12 0.020 +778 plan-2 H17 0.020 +778 plan-2 N11 0.020 +778 plan-2 N18 0.020 +778 plan-3 C16 0.020 +778 plan-3 C25 0.020 +778 plan-3 C28 0.020 +778 plan-3 C29 0.020 +778 plan-3 C32 0.020 +778 plan-3 C33 0.020 +778 plan-3 C34 0.020 +778 plan-3 C35 0.020 +778 plan-3 H28 0.020 +778 plan-3 H29 0.020 +778 plan-3 H32 0.020 +778 plan-3 H33 0.020 +778 plan-4 C4 0.020 +778 plan-4 C8 0.020 +778 plan-4 N9 0.020 +778 plan-4 O13 0.020 +778 plan-5 C14 0.020 +778 plan-5 C5 0.020 +778 plan-5 C8 0.020 +778 plan-5 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +778 ring-1 N1 NO +778 ring-1 C2 NO +778 ring-1 C4 NO +778 ring-1 C5 NO +778 ring-1 C8 NO +778 ring-1 N9 NO +778 ring-2 C14 YES +778 ring-2 C20 YES +778 ring-2 C21 YES +778 ring-2 C26 YES +778 ring-2 C27 YES +778 ring-2 C30 YES +778 ring-3 C7 YES +778 ring-3 N11 YES +778 ring-3 C12 YES +778 ring-3 C17 YES +778 ring-3 N18 YES +778 ring-4 C25 YES +778 ring-4 C28 YES +778 ring-4 C29 YES +778 ring-4 C32 YES +778 ring-4 C33 YES +778 ring-4 C34 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -778 SMILES ACDLabs 10.04 N#Cc1ccc(cc1)Cn2c(cnc2)CN4CC(=O)N(c3cccc(Cl)c3)CC4 -778 SMILES_CANONICAL CACTVS 3.341 Clc1cccc(c1)N2CCN(CC2=O)Cc3cncn3Cc4ccc(cc4)C#N -778 SMILES CACTVS 3.341 Clc1cccc(c1)N2CCN(CC2=O)Cc3cncn3Cc4ccc(cc4)C#N -778 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)Cl)N2CC[N@@](CC2=O)Cc3cncn3Cc4ccc(cc4)C#N -778 SMILES "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)Cl)N2CCN(CC2=O)Cc3cncn3Cc4ccc(cc4)C#N -778 InChI InChI 1.03 InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2 -778 InChIKey InChI 1.03 JNUGFGAVPBYSHF-UHFFFAOYSA-N +778 SMILES ACDLabs 10.04 "N#Cc1ccc(cc1)Cn2c(cnc2)CN4CC(=O)N(c3cccc(Cl)c3)CC4" +778 SMILES_CANONICAL CACTVS 3.341 "Clc1cccc(c1)N2CCN(CC2=O)Cc3cncn3Cc4ccc(cc4)C#N" +778 SMILES CACTVS 3.341 "Clc1cccc(c1)N2CCN(CC2=O)Cc3cncn3Cc4ccc(cc4)C#N" +778 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)Cl)N2CC[N@@](CC2=O)Cc3cncn3Cc4ccc(cc4)C#N" +778 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)Cl)N2CCN(CC2=O)Cc3cncn3Cc4ccc(cc4)C#N" +778 InChI InChI 1.03 "InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2" +778 InChIKey InChI 1.03 JNUGFGAVPBYSHF-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -778 acedrg 243 "dictionary generator" -778 acedrg_database 11 "data source" -778 rdkit 2017.03.2 "Chemoinformatics tool" -778 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +778 acedrg 326 "dictionary generator" +778 acedrg_database 12 "data source" +778 rdkit 2023.03.3 "Chemoinformatics tool" +778 servalcat 0.4.120 'optimization tool' diff --git a/7/77C.cif b/7/77C.cif index 855cca6ef..cb6a3b2f6 100644 --- a/7/77C.cif +++ b/7/77C.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,135 +7,193 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -77C 77C 2,4-diamino-6-{[(S)-[5-chloro-8-fluoro-4-oxo-3-(pyridin-3-yl)-3,4-dihydroquinazolin-2-yl](cyclopropyl)methyl]amino}pyrimidine-5-carbonitrile NON-POLYMER 51 34 . -# +77C 77C "2,4-diamino-6-{[(S)-[5-chloro-8-fluoro-4-oxo-3-(pyridin-3-yl)-3,4-dihydroquinazolin-2-yl](cyclopropyl)methyl]amino}pyrimidine-5-carbonitrile" NON-POLYMER 51 34 . + data_comp_77C -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -77C C10 C CR6 0 44.363 75.300 90.178 -77C C13 C CH1 0 44.314 77.916 87.326 -77C C15 C CH1 0 45.448 78.907 87.474 -77C C20 C CR16 0 47.009 75.653 88.337 -77C C21 C CR6 0 42.053 77.959 86.277 -77C C22 C CR6 0 40.833 78.671 85.998 -77C C01 C CR16 0 41.928 76.003 93.016 -77C C02 C CR16 0 41.337 77.202 92.556 -77C C03 C CR6 0 41.729 77.741 91.370 -77C C04 C CR66 0 42.726 77.109 90.591 -77C C05 C CR66 0 43.338 75.900 91.033 -77C C06 C CR6 0 42.893 75.374 92.283 -77C N07 N NRD6 0 43.083 77.715 89.386 -77C C08 C CR6 0 43.988 77.176 88.628 -77C N09 N NR6 0 44.651 75.992 88.977 -77C O11 O O 0 44.961 74.268 90.441 -77C C12 C CR6 0 45.668 75.403 88.121 -77C N14 N NH1 0 43.154 78.600 86.773 -77C C16 C CR16 0 45.308 74.555 87.072 -77C N17 N NRD6 0 46.216 73.991 86.264 -77C C18 C CR16 0 47.511 74.250 86.488 -77C C19 C CR16 0 47.950 75.071 87.507 -77C C23 C CR6 0 39.722 77.927 85.474 -77C N24 N NRD6 0 39.837 76.609 85.257 -77C C25 C CR6 0 41.020 76.035 85.549 -77C N26 N NRD6 0 42.123 76.633 86.039 -77C N27 N NH2 0 41.111 74.716 85.324 -77C N28 N NH2 0 38.543 78.504 85.184 -77C C29 C CSP 0 40.699 80.088 86.229 -77C N30 N NSP 0 40.600 81.223 86.373 -77C CL3 CL CL 0 43.553 73.906 92.943 -77C F32 F F 0 41.154 78.883 90.947 -77C C33 C CH2 0 45.337 80.011 88.472 -77C C34 C CH2 0 46.398 78.976 88.625 -77C H131 H H 0 44.592 77.254 86.652 -77C H151 H H 0 45.839 79.173 86.607 -77C H201 H H 0 47.282 76.214 89.038 -77C H011 H H 0 41.651 75.639 93.837 -77C H021 H H 0 40.643 77.640 93.098 -77C H141 H H 0 43.168 79.467 86.738 -77C H161 H H 0 44.392 74.383 86.924 -77C H181 H H 0 48.150 73.853 85.921 -77C H191 H H 0 48.867 75.234 87.639 -77C H272 H H 0 41.410 74.186 85.955 -77C H271 H H 0 40.871 74.389 84.546 -77C H281 H H 0 37.817 78.249 85.605 -77C H282 H H 0 38.504 79.133 84.574 -77C H331 H H 0 45.613 80.906 88.192 -77C H332 H H 0 44.587 79.989 89.097 -77C H342 H H 0 47.320 79.241 88.437 -77C H341 H H 0 46.300 78.332 89.352 +77C C10 C1 C CR6 0 44.421 75.386 90.232 +77C C13 C2 C CH1 0 44.218 77.938 87.280 +77C C15 C3 C CH1 0 45.330 78.979 87.279 +77C C20 C4 C CR16 0 46.944 75.224 88.547 +77C C21 C5 C CR6 0 41.874 77.898 86.297 +77C C22 C6 C CR6 0 40.729 78.608 85.822 +77C C01 C7 C CR16 0 42.145 76.295 93.133 +77C C02 C8 C CR16 0 41.573 77.475 92.642 +77C C03 C9 C CR6 0 41.926 77.940 91.422 +77C C04 C10 C CR66 0 42.857 77.253 90.622 +77C C05 C11 C CR66 0 43.449 76.056 91.091 +77C C06 C12 C CR6 0 43.054 75.604 92.388 +77C N07 N1 N N20 0 43.165 77.777 89.392 +77C C08 C13 C CR6 0 44.027 77.165 88.596 +77C N09 N2 N NH0 0 44.627 75.949 88.951 +77C O11 O1 O O 0 44.963 74.332 90.524 +77C C12 C14 C CR6 0 45.628 75.290 88.127 +77C N14 N3 N NH1 0 42.940 78.547 86.850 +77C C16 C15 C CR16 0 45.352 74.845 86.834 +77C N17 N4 N N20 0 46.267 74.268 86.054 +77C C18 C16 C CR16 0 47.520 74.171 86.504 +77C C19 C17 C CR16 0 47.896 74.629 87.739 +77C C23 C18 C CR6 0 39.661 77.853 85.270 +77C N24 N5 N N20 0 39.732 76.516 85.215 +77C C25 C19 C CR6 0 40.844 75.939 85.696 +77C N26 N6 N N20 0 41.909 76.554 86.234 +77C N27 N7 N NH2 0 40.896 74.599 85.633 +77C N28 N8 N NH2 0 38.540 78.411 84.783 +77C C29 C20 C CSP 0 40.653 80.040 85.876 +77C N30 N9 N NSP 0 40.593 81.180 85.919 +77C CL3 CL1 CL CL 0 43.661 74.165 93.153 +77C F32 F1 F F 0 41.373 79.075 90.946 +77C C33 C21 C CH2 0 45.460 80.061 88.310 +77C C34 C22 C CH2 0 46.508 79.002 88.212 +77C H131 H131 H H 0 44.459 77.297 86.581 +77C H151 H151 H H 0 45.562 79.288 86.368 +77C H201 H201 H H 0 47.183 75.531 89.400 +77C H011 H011 H H 0 41.901 75.974 93.984 +77C H021 H021 H H 0 40.941 77.947 93.169 +77C H141 H141 H H 0 42.848 79.407 86.993 +77C H161 H161 H H 0 44.462 74.900 86.521 +77C H181 H181 H H 0 48.168 73.773 85.949 +77C H191 H191 H H 0 48.786 74.550 88.036 +77C H272 H272 H H 0 41.600 74.167 85.933 +77C H271 H271 H H 0 40.227 74.143 85.291 +77C H281 H281 H H 0 37.908 77.900 84.454 +77C H282 H282 H H 0 38.416 79.275 84.781 +77C H331 H331 H H 0 44.853 80.035 89.079 +77C H332 H332 H H 0 45.689 80.962 88.000 +77C H342 H342 H H 0 47.373 79.300 87.860 +77C H341 H341 H H 0 46.553 78.330 88.922 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +77C C10 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O){1|Cl<1>,1|C<4>,1|N<2>,4|C<3>} +77C C13 C(C[6a]N[6a]2)(C[3]C[3]2H)(NC[6a]H)(H) +77C C15 C[3](C[3]C[3]HH)2(CC[6a]HN)(H) +77C C20 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +77C C21 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NCH){1|N<2>,2|N<3>} +77C C22 C[6a](C[6a]N[6a]N)2(CN){1|C<3>} +77C C01 C[6a](C[6a]C[6a,6a]Cl)(C[6a]C[6a]H)(H){1|F<1>,2|C<3>} +77C C02 C[6a](C[6a]C[6a,6a]F)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|N<2>} +77C C03 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(F){1|H<1>,3|C<3>} +77C C04 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]F)(N[6a]C[6a]){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>} +77C C05 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]Cl)(C[6a]N[6a]O){1|F<1>,1|H<1>,3|C<3>} +77C C06 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(Cl){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<1>} +77C N07 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]C){1|F<1>,4|C<3>} +77C C08 C[6a](N[6a]C[6a,6a])(N[6a]C[6a]2)(CC[3]HN){1|O<1>,4|C<3>} +77C N09 N[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(C[6a]N[6a]C){1|N<2>,2|H<1>,3|C<3>} +77C O11 O(C[6a]C[6a,6a]N[6a]) +77C C12 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(N[6a]C[6a]2){1|C<4>,1|H<1>,1|N<2>,1|O<1>,2|C<3>} +77C N14 N(C[6a]C[6a]N[6a])(CC[6a]C[3]H)(H) +77C C16 C[6a](C[6a]C[6a]N[6a])(N[6a]C[6a])(H){2|H<1>,3|C<3>} +77C N17 N[6a](C[6a]C[6a]H)2{1|C<3>,1|H<1>,1|N<3>} +77C C18 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +77C C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|N<3>} +77C C23 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|N<2>,2|N<3>} +77C N24 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +77C C25 C[6a](N[6a]C[6a])2(NHH){1|C<3>,2|N<3>} +77C N26 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +77C N27 N(C[6a]N[6a]2)(H)2 +77C N28 N(C[6a]C[6a]N[6a])(H)2 +77C C29 C(C[6a]C[6a]2)(N) +77C N30 N(CC[6a]) +77C CL3 Cl(C[6a]C[6a,6a]C[6a]) +77C F32 F(C[6a]C[6a,6a]C[6a]) +77C C33 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +77C C34 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +77C H131 H(CC[6a]C[3]N) +77C H151 H(C[3]C[3]2C) +77C H201 H(C[6a]C[6a]2) +77C H011 H(C[6a]C[6a]2) +77C H021 H(C[6a]C[6a]2) +77C H141 H(NC[6a]C) +77C H161 H(C[6a]C[6a]N[6a]) +77C H181 H(C[6a]C[6a]N[6a]) +77C H191 H(C[6a]C[6a]2) +77C H272 H(NC[6a]H) +77C H271 H(NC[6a]H) +77C H281 H(NC[6a]H) +77C H282 H(NC[6a]H) +77C H331 H(C[3]C[3]2H) +77C H332 H(C[3]C[3]2H) +77C H342 H(C[3]C[3]2H) +77C H341 H(C[3]C[3]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -77C C23 N28 SINGLE n 1.343 0.0100 1.343 0.0100 -77C C23 N24 SINGLE y 1.339 0.0100 1.339 0.0100 -77C N24 C25 DOUBLE y 1.342 0.0100 1.342 0.0100 -77C C25 N27 SINGLE n 1.341 0.0100 1.341 0.0100 -77C C22 C23 DOUBLE y 1.433 0.0100 1.433 0.0100 -77C C25 N26 SINGLE y 1.342 0.0100 1.342 0.0100 -77C C22 C29 SINGLE n 1.440 0.0102 1.440 0.0102 -77C C21 C22 SINGLE y 1.433 0.0100 1.433 0.0100 -77C C21 N26 DOUBLE y 1.341 0.0100 1.341 0.0100 -77C C29 N30 TRIPLE n 1.149 0.0200 1.149 0.0200 -77C C21 N14 SINGLE n 1.347 0.0155 1.347 0.0155 -77C N17 C18 DOUBLE y 1.336 0.0101 1.336 0.0101 -77C C16 N17 SINGLE y 1.333 0.0115 1.333 0.0115 -77C C18 C19 SINGLE y 1.375 0.0134 1.375 0.0134 -77C C13 N14 SINGLE n 1.449 0.0100 1.449 0.0100 -77C C13 C15 SINGLE n 1.505 0.0115 1.505 0.0115 -77C C15 C33 SINGLE n 1.490 0.0113 1.490 0.0113 -77C C15 C34 SINGLE n 1.490 0.0113 1.490 0.0113 -77C C12 C16 DOUBLE y 1.390 0.0107 1.390 0.0107 -77C C13 C08 SINGLE n 1.514 0.0148 1.514 0.0148 -77C C20 C19 DOUBLE y 1.380 0.0132 1.380 0.0132 -77C C20 C12 SINGLE y 1.378 0.0100 1.378 0.0100 -77C N09 C12 SINGLE n 1.450 0.0100 1.450 0.0100 -77C C33 C34 SINGLE n 1.491 0.0140 1.491 0.0140 -77C C08 N09 SINGLE y 1.389 0.0100 1.389 0.0100 -77C N07 C08 DOUBLE y 1.292 0.0100 1.292 0.0100 -77C C10 N09 SINGLE y 1.408 0.0100 1.408 0.0100 -77C C04 N07 SINGLE y 1.392 0.0100 1.392 0.0100 -77C C10 O11 DOUBLE n 1.220 0.0100 1.220 0.0100 -77C C10 C05 SINGLE y 1.458 0.0100 1.458 0.0100 -77C C04 C05 DOUBLE y 1.421 0.0106 1.421 0.0106 -77C C03 C04 SINGLE y 1.411 0.0100 1.411 0.0100 -77C C03 F32 SINGLE n 1.347 0.0100 1.347 0.0100 -77C C05 C06 SINGLE y 1.420 0.0101 1.420 0.0101 -77C C02 C03 DOUBLE y 1.357 0.0109 1.357 0.0109 -77C C01 C06 DOUBLE y 1.361 0.0100 1.361 0.0100 -77C C06 CL3 SINGLE n 1.739 0.0101 1.739 0.0101 -77C C01 C02 SINGLE y 1.406 0.0140 1.406 0.0140 -77C C13 H131 SINGLE n 1.089 0.0100 0.988 0.0164 -77C C15 H151 SINGLE n 1.089 0.0100 0.987 0.0172 -77C C20 H201 SINGLE n 1.082 0.0130 0.939 0.0161 -77C C01 H011 SINGLE n 1.082 0.0130 0.940 0.0102 -77C C02 H021 SINGLE n 1.082 0.0130 0.983 0.0200 -77C N14 H141 SINGLE n 1.016 0.0100 0.870 0.0200 -77C C16 H161 SINGLE n 1.082 0.0130 0.944 0.0200 -77C C18 H181 SINGLE n 1.082 0.0130 0.942 0.0166 -77C C19 H191 SINGLE n 1.082 0.0130 0.941 0.0154 -77C N27 H272 SINGLE n 1.016 0.0100 0.877 0.0200 -77C N27 H271 SINGLE n 1.016 0.0100 0.877 0.0200 -77C N28 H281 SINGLE n 1.016 0.0100 0.877 0.0200 -77C N28 H282 SINGLE n 1.016 0.0100 0.877 0.0200 -77C C33 H331 SINGLE n 1.089 0.0100 0.978 0.0171 -77C C33 H332 SINGLE n 1.089 0.0100 0.978 0.0171 -77C C34 H342 SINGLE n 1.089 0.0100 0.978 0.0171 -77C C34 H341 SINGLE n 1.089 0.0100 0.978 0.0171 +77C C23 N28 SINGLE n 1.340 0.0100 1.340 0.0100 +77C C23 N24 SINGLE y 1.340 0.0100 1.340 0.0100 +77C N24 C25 DOUBLE y 1.343 0.0100 1.343 0.0100 +77C C25 N27 SINGLE n 1.340 0.0100 1.340 0.0100 +77C C22 C23 DOUBLE y 1.415 0.0120 1.415 0.0120 +77C C25 N26 SINGLE y 1.343 0.0100 1.343 0.0100 +77C C22 C29 SINGLE n 1.433 0.0100 1.433 0.0100 +77C C21 C22 SINGLE y 1.418 0.0136 1.418 0.0136 +77C C21 N26 DOUBLE y 1.342 0.0100 1.342 0.0100 +77C C29 N30 TRIPLE n 1.143 0.0104 1.143 0.0104 +77C C21 N14 SINGLE n 1.347 0.0136 1.347 0.0136 +77C N17 C18 DOUBLE y 1.336 0.0102 1.336 0.0102 +77C C16 N17 SINGLE y 1.333 0.0100 1.333 0.0100 +77C C18 C19 SINGLE y 1.374 0.0147 1.374 0.0147 +77C C13 N14 SINGLE n 1.458 0.0152 1.458 0.0152 +77C C13 C15 SINGLE n 1.506 0.0140 1.506 0.0140 +77C C15 C33 SINGLE n 1.492 0.0200 1.492 0.0200 +77C C15 C34 SINGLE n 1.492 0.0200 1.492 0.0200 +77C C12 C16 DOUBLE y 1.389 0.0115 1.389 0.0115 +77C C13 C08 SINGLE n 1.515 0.0144 1.515 0.0144 +77C C20 C19 DOUBLE y 1.384 0.0100 1.384 0.0100 +77C C20 C12 SINGLE y 1.378 0.0100 1.378 0.0100 +77C N09 C12 SINGLE n 1.443 0.0100 1.443 0.0100 +77C C33 C34 SINGLE n 1.494 0.0133 1.494 0.0133 +77C C08 N09 SINGLE y 1.388 0.0100 1.388 0.0100 +77C N07 C08 DOUBLE y 1.317 0.0143 1.317 0.0143 +77C C10 N09 SINGLE y 1.408 0.0100 1.408 0.0100 +77C C04 N07 SINGLE y 1.375 0.0120 1.375 0.0120 +77C C10 O11 DOUBLE n 1.220 0.0100 1.220 0.0100 +77C C10 C05 SINGLE y 1.459 0.0100 1.459 0.0100 +77C C04 C05 DOUBLE y 1.418 0.0100 1.418 0.0100 +77C C03 C04 SINGLE y 1.405 0.0100 1.405 0.0100 +77C C03 F32 SINGLE n 1.349 0.0110 1.349 0.0110 +77C C05 C06 SINGLE y 1.417 0.0200 1.417 0.0200 +77C C02 C03 DOUBLE y 1.353 0.0100 1.353 0.0100 +77C C01 C06 DOUBLE y 1.365 0.0100 1.365 0.0100 +77C C06 CL3 SINGLE n 1.738 0.0100 1.738 0.0100 +77C C01 C02 SINGLE y 1.402 0.0131 1.402 0.0131 +77C C13 H131 SINGLE n 1.092 0.0100 0.989 0.0195 +77C C15 H151 SINGLE n 1.092 0.0100 0.989 0.0171 +77C C20 H201 SINGLE n 1.085 0.0150 0.938 0.0140 +77C C01 H011 SINGLE n 1.085 0.0150 0.942 0.0170 +77C C02 H021 SINGLE n 1.085 0.0150 0.948 0.0200 +77C N14 H141 SINGLE n 1.013 0.0120 0.877 0.0200 +77C C16 H161 SINGLE n 1.085 0.0150 0.945 0.0200 +77C C18 H181 SINGLE n 1.085 0.0150 0.942 0.0182 +77C C19 H191 SINGLE n 1.085 0.0150 0.942 0.0151 +77C N27 H272 SINGLE n 1.013 0.0120 0.877 0.0200 +77C N27 H271 SINGLE n 1.013 0.0120 0.877 0.0200 +77C N28 H281 SINGLE n 1.013 0.0120 0.875 0.0200 +77C N28 H282 SINGLE n 1.013 0.0120 0.875 0.0200 +77C C33 H331 SINGLE n 1.092 0.0100 0.980 0.0132 +77C C33 H332 SINGLE n 1.092 0.0100 0.980 0.0132 +77C C34 H342 SINGLE n 1.092 0.0100 0.980 0.0132 +77C C34 H341 SINGLE n 1.092 0.0100 0.980 0.0132 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -144,98 +201,99 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -77C N09 C10 O11 119.945 1.50 -77C N09 C10 C05 115.978 1.50 -77C O11 C10 C05 124.076 1.50 -77C N14 C13 C15 110.346 1.51 -77C N14 C13 C08 112.551 2.18 -77C N14 C13 H131 108.366 1.50 -77C C15 C13 C08 111.381 2.56 -77C C15 C13 H131 109.257 1.50 -77C C08 C13 H131 109.184 1.50 -77C C13 C15 C33 120.272 3.00 -77C C13 C15 C34 120.272 3.00 -77C C13 C15 H151 114.605 1.50 -77C C33 C15 C34 59.938 1.50 -77C C33 C15 H151 115.552 1.50 -77C C34 C15 H151 115.552 1.50 -77C C19 C20 C12 119.620 1.50 -77C C19 C20 H201 120.038 1.50 -77C C12 C20 H201 120.341 1.50 -77C C22 C21 N26 120.639 1.50 -77C C22 C21 N14 120.820 1.50 -77C N26 C21 N14 118.541 1.87 -77C C23 C22 C29 120.222 2.02 -77C C23 C22 C21 119.556 1.50 -77C C29 C22 C21 120.222 2.02 -77C C06 C01 C02 120.183 1.50 -77C C06 C01 H011 120.230 1.50 -77C C02 C01 H011 119.587 1.50 -77C C03 C02 C01 119.467 1.50 -77C C03 C02 H021 120.680 1.50 -77C C01 C02 H021 119.853 1.50 -77C C04 C03 F32 120.320 1.50 -77C C04 C03 C02 120.373 1.50 -77C F32 C03 C02 119.307 1.50 -77C N07 C04 C05 121.856 1.50 -77C N07 C04 C03 117.423 1.50 -77C C05 C04 C03 120.721 1.79 -77C C10 C05 C04 119.416 1.50 -77C C10 C05 C06 123.127 1.75 -77C C04 C05 C06 117.457 1.50 -77C C05 C06 C01 121.799 1.50 -77C C05 C06 CL3 120.028 1.69 -77C C01 C06 CL3 118.174 1.50 -77C C08 N07 C04 118.359 1.50 -77C C13 C08 N09 119.309 2.34 -77C C13 C08 N07 118.031 1.52 -77C N09 C08 N07 122.660 1.50 -77C C12 N09 C08 120.917 1.50 -77C C12 N09 C10 117.352 1.50 -77C C08 N09 C10 121.731 1.50 -77C C16 C12 C20 118.747 1.50 -77C C16 C12 N09 120.546 1.53 -77C C20 C12 N09 120.707 1.50 -77C C21 N14 C13 122.638 1.50 -77C C21 N14 H141 118.247 1.50 -77C C13 N14 H141 119.115 1.50 -77C N17 C16 C12 121.922 1.50 -77C N17 C16 H161 119.279 1.50 -77C C12 C16 H161 118.799 1.50 -77C C18 N17 C16 117.466 1.50 -77C N17 C18 C19 123.259 1.50 -77C N17 C18 H181 118.143 1.50 -77C C19 C18 H181 118.598 1.50 -77C C18 C19 C20 118.986 1.50 -77C C18 C19 H191 120.927 1.50 -77C C20 C19 H191 120.087 1.50 -77C N28 C23 N24 117.563 1.55 -77C N28 C23 C22 121.798 1.50 -77C N24 C23 C22 120.639 1.50 -77C C23 N24 C25 117.002 1.50 -77C N24 C25 N27 116.554 1.50 -77C N24 C25 N26 126.892 1.50 -77C N27 C25 N26 116.554 1.50 -77C C25 N26 C21 115.272 1.50 -77C C25 N27 H272 119.826 1.50 -77C C25 N27 H271 119.826 1.50 -77C H272 N27 H271 120.348 1.96 -77C C23 N28 H281 119.860 1.50 -77C C23 N28 H282 119.860 1.50 -77C H281 N28 H282 120.280 1.85 -77C C22 C29 N30 177.968 1.50 -77C C15 C33 C34 60.067 1.50 -77C C15 C33 H331 117.752 1.50 -77C C15 C33 H332 117.752 1.50 -77C C34 C33 H331 117.759 1.50 -77C C34 C33 H332 117.759 1.50 -77C H331 C33 H332 114.868 1.50 -77C C15 C34 C33 60.067 1.50 -77C C15 C34 H342 117.752 1.50 -77C C15 C34 H341 117.752 1.50 -77C C33 C34 H342 117.759 1.50 -77C C33 C34 H341 117.759 1.50 -77C H342 C34 H341 114.868 1.50 +77C N09 C10 O11 120.086 1.50 +77C N09 C10 C05 115.917 1.50 +77C O11 C10 C05 123.997 1.50 +77C N14 C13 C15 110.801 3.00 +77C N14 C13 C08 112.368 3.00 +77C N14 C13 H131 108.526 1.50 +77C C15 C13 C08 111.481 3.00 +77C C15 C13 H131 108.079 1.50 +77C C08 C13 H131 109.144 1.50 +77C C13 C15 C33 123.709 1.50 +77C C13 C15 C34 123.709 1.50 +77C C13 C15 H151 113.748 1.50 +77C C33 C15 C34 59.769 1.50 +77C C33 C15 H151 115.215 3.00 +77C C34 C15 H151 115.215 3.00 +77C C19 C20 C12 119.659 1.50 +77C C19 C20 H201 120.030 1.50 +77C C12 C20 H201 120.311 1.50 +77C C22 C21 N26 120.914 1.50 +77C C22 C21 N14 121.527 1.50 +77C N26 C21 N14 117.559 3.00 +77C C23 C22 C29 120.983 3.00 +77C C23 C22 C21 118.034 2.02 +77C C29 C22 C21 120.983 3.00 +77C C06 C01 C02 120.689 1.50 +77C C06 C01 H011 119.456 3.00 +77C C02 C01 H011 119.855 1.50 +77C C03 C02 C01 119.798 1.50 +77C C03 C02 H021 120.322 1.50 +77C C01 C02 H021 119.876 1.50 +77C C04 C03 F32 119.114 1.50 +77C C04 C03 C02 120.516 1.50 +77C F32 C03 C02 120.371 1.50 +77C N07 C04 C05 121.858 1.50 +77C N07 C04 C03 119.091 1.50 +77C C05 C04 C03 119.051 2.06 +77C C10 C05 C04 119.416 1.50 +77C C10 C05 C06 122.574 3.00 +77C C04 C05 C06 118.009 1.53 +77C C05 C06 C01 121.941 1.50 +77C C05 C06 CL3 120.243 2.68 +77C C01 C06 CL3 117.816 3.00 +77C C08 N07 C04 118.427 1.50 +77C C13 C08 N09 119.280 3.00 +77C C13 C08 N07 118.225 2.50 +77C N09 C08 N07 122.495 1.50 +77C C12 N09 C08 120.693 1.50 +77C C12 N09 C10 117.420 1.79 +77C C08 N09 C10 121.886 1.50 +77C C16 C12 C20 118.779 1.63 +77C C16 C12 N09 120.700 2.82 +77C C20 C12 N09 120.521 1.55 +77C C21 N14 C13 123.134 2.50 +77C C21 N14 H141 118.439 3.00 +77C C13 N14 H141 118.426 3.00 +77C N17 C16 C12 121.952 1.67 +77C N17 C16 H161 119.136 1.50 +77C C12 C16 H161 118.912 1.50 +77C C18 N17 C16 117.583 2.04 +77C N17 C18 C19 122.993 2.84 +77C N17 C18 H181 118.290 1.50 +77C C19 C18 H181 118.717 1.50 +77C C18 C19 C20 119.033 1.50 +77C C18 C19 H191 120.887 1.50 +77C C20 C19 H191 120.080 1.50 +77C N28 C23 N24 116.873 1.50 +77C N28 C23 C22 122.213 1.50 +77C N24 C23 C22 120.914 1.50 +77C C23 N24 C25 117.185 1.50 +77C N24 C25 N27 116.370 1.50 +77C N24 C25 N26 127.260 1.50 +77C N27 C25 N26 116.370 1.50 +77C C25 N26 C21 115.693 1.50 +77C C25 N27 H272 119.879 3.00 +77C C25 N27 H271 119.879 3.00 +77C H272 N27 H271 120.242 3.00 +77C C23 N28 H281 119.897 3.00 +77C C23 N28 H282 119.897 3.00 +77C H281 N28 H282 120.206 3.00 +77C C22 C29 N30 180.000 3.00 +77C C15 C33 C34 60.114 1.50 +77C C15 C33 H331 117.756 1.50 +77C C15 C33 H332 117.756 1.50 +77C C34 C33 H331 117.797 2.46 +77C C34 C33 H332 117.797 2.46 +77C H331 C33 H332 114.685 3.00 +77C C15 C34 C33 60.114 1.50 +77C C15 C34 H342 117.756 1.50 +77C C15 C34 H341 117.756 1.50 +77C C33 C34 H342 117.797 2.46 +77C C33 C34 H341 117.797 2.46 +77C H342 C34 H341 114.685 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -246,39 +304,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -77C const_70 C04 C05 C10 O11 180.000 10.0 2 -77C const_24 O11 C10 N09 C12 0.000 10.0 2 -77C const_sp2_sp2_8 C10 C05 C06 CL3 0.000 5.0 2 -77C const_30 C13 C08 N07 C04 180.000 10.0 2 -77C const_28 C13 C08 N09 C12 0.000 10.0 2 -77C sp2_sp2_16 C20 C12 N09 C10 180.000 5.0 2 -77C const_45 C20 C12 C16 N17 0.000 10.0 2 -77C const_43 C12 C16 N17 C18 0.000 10.0 2 -77C const_41 C19 C18 N17 C16 0.000 10.0 2 -77C sp2_sp3_10 N07 C08 C13 N14 -30.000 10.0 6 -77C sp2_sp3_3 C21 N14 C13 H131 -120.000 10.0 6 -77C sp3_sp3_22 C08 C13 C15 C34 60.000 10.0 3 -77C const_37 N17 C18 C19 C20 0.000 10.0 2 -77C const_60 N27 C25 N24 C23 180.000 10.0 2 -77C sp2_sp2_5 N24 C25 N27 H272 180.000 5.0 2 -77C const_62 N27 C25 N26 C21 180.000 10.0 2 -77C sp2_sp2_2 C22 C23 N28 H282 0.000 5.0 2 -77C sp2_sp2_7 N26 C25 N27 H272 0.000 5.0 2 -77C sp3_sp3_1 C13 C15 C33 C34 60.000 10.0 3 -77C sp3_sp3_34 H151 C15 C34 C33 -60.000 10.0 3 -77C const_68 N09 C12 C20 H201 0.000 10.0 2 -77C const_33 C18 C19 C20 C12 0.000 10.0 2 -77C sp2_sp2_11 N26 C21 N14 C13 0.000 5.0 2 -77C sp2_sp2_10 C22 C21 N14 H141 0.000 5.0 2 -77C const_54 C21 C22 C23 N28 180.000 10.0 2 -77C const_58 N28 C23 N24 C25 180.000 10.0 2 -77C const_63 C22 C21 N26 C25 0.000 10.0 2 -77C const_sp2_sp2_2 C02 C01 C06 CL3 180.000 5.0 2 -77C const_76 H011 C01 C02 H021 0.000 10.0 2 -77C const_18 C01 C02 C03 F32 180.000 10.0 2 -77C const_16 F32 C03 C04 N07 0.000 10.0 2 -77C const_sp2_sp2_9 N07 C04 C05 C10 0.000 5.0 2 -77C const_31 C05 C04 N07 C08 0.000 10.0 2 +77C const_0 C04 C05 C10 O11 180.000 0.0 1 +77C const_1 O11 C10 N09 C12 0.000 0.0 1 +77C const_2 C10 C05 C06 CL3 0.000 0.0 1 +77C const_3 C13 C08 N07 C04 180.000 0.0 1 +77C const_4 C13 C08 N09 C12 0.000 0.0 1 +77C sp2_sp2_1 C16 C12 N09 C10 0.000 5.0 2 +77C const_5 C20 C12 C16 N17 0.000 0.0 1 +77C const_6 C12 C16 N17 C18 0.000 0.0 1 +77C const_7 C19 C18 N17 C16 0.000 0.0 1 +77C sp2_sp3_1 N09 C08 C13 C15 -90.000 20.0 6 +77C sp2_sp3_2 C21 N14 C13 C15 0.000 20.0 6 +77C sp3_sp3_1 N14 C13 C15 C33 -60.000 10.0 3 +77C const_8 N17 C18 C19 C20 0.000 0.0 1 +77C const_9 N28 C23 N24 C25 180.000 0.0 1 +77C sp2_sp2_2 N24 C23 N28 H281 0.000 5.0 2 +77C const_10 N27 C25 N24 C23 180.000 0.0 1 +77C const_11 N27 C25 N26 C21 180.000 0.0 1 +77C sp2_sp2_3 N24 C25 N27 H272 180.000 5.0 2 +77C sp3_sp3_2 C13 C15 C33 C34 60.000 10.0 3 +77C sp3_sp3_3 C13 C15 C34 H342 180.000 10.0 3 +77C const_12 C16 C12 C20 H201 180.000 0.0 1 +77C const_13 C18 C19 C20 C12 0.000 0.0 1 +77C sp2_sp2_4 C22 C21 N14 C13 180.000 5.0 2 +77C const_14 N14 C21 N26 C25 180.000 0.0 1 +77C const_15 N14 C21 C22 C29 0.000 0.0 1 +77C const_16 C29 C22 C23 N28 0.000 0.0 1 +77C const_17 C02 C01 C06 CL3 180.000 0.0 1 +77C const_18 C06 C01 C02 H021 180.000 0.0 1 +77C const_19 C01 C02 C03 F32 180.000 0.0 1 +77C const_20 F32 C03 C04 N07 0.000 0.0 1 +77C const_21 N07 C04 C05 C10 0.000 0.0 1 +77C const_22 C05 C04 N07 C08 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -287,82 +345,124 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -77C chir_1 C13 N14 C08 C15 positive -77C chir_2 C15 C13 C33 C34 both +77C chir_1 C13 N14 C08 C15 positive +77C chir_2 C15 C13 C33 C34 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -77C plan-1 C01 0.020 -77C plan-1 C02 0.020 -77C plan-1 C03 0.020 -77C plan-1 C04 0.020 -77C plan-1 C05 0.020 -77C plan-1 C06 0.020 -77C plan-1 C08 0.020 -77C plan-1 C10 0.020 -77C plan-1 C12 0.020 -77C plan-1 C13 0.020 -77C plan-1 CL3 0.020 -77C plan-1 F32 0.020 -77C plan-1 H011 0.020 -77C plan-1 H021 0.020 -77C plan-1 N07 0.020 -77C plan-1 N09 0.020 -77C plan-1 O11 0.020 -77C plan-2 C12 0.020 -77C plan-2 C16 0.020 -77C plan-2 C18 0.020 -77C plan-2 C19 0.020 -77C plan-2 C20 0.020 -77C plan-2 H161 0.020 -77C plan-2 H181 0.020 -77C plan-2 H191 0.020 -77C plan-2 H201 0.020 -77C plan-2 N09 0.020 -77C plan-2 N17 0.020 -77C plan-3 C21 0.020 -77C plan-3 C22 0.020 -77C plan-3 C23 0.020 -77C plan-3 C25 0.020 -77C plan-3 C29 0.020 -77C plan-3 N14 0.020 -77C plan-3 N24 0.020 -77C plan-3 N26 0.020 -77C plan-3 N27 0.020 -77C plan-3 N28 0.020 -77C plan-4 C13 0.020 -77C plan-4 C21 0.020 -77C plan-4 H141 0.020 -77C plan-4 N14 0.020 -77C plan-5 C25 0.020 -77C plan-5 H271 0.020 -77C plan-5 H272 0.020 -77C plan-5 N27 0.020 -77C plan-6 C23 0.020 -77C plan-6 H281 0.020 -77C plan-6 H282 0.020 -77C plan-6 N28 0.020 +77C plan-1 C03 0.020 +77C plan-1 C04 0.020 +77C plan-1 C05 0.020 +77C plan-1 C06 0.020 +77C plan-1 C08 0.020 +77C plan-1 C10 0.020 +77C plan-1 C12 0.020 +77C plan-1 C13 0.020 +77C plan-1 N07 0.020 +77C plan-1 N09 0.020 +77C plan-1 O11 0.020 +77C plan-2 C01 0.020 +77C plan-2 C02 0.020 +77C plan-2 C03 0.020 +77C plan-2 C04 0.020 +77C plan-2 C05 0.020 +77C plan-2 C06 0.020 +77C plan-2 C10 0.020 +77C plan-2 CL3 0.020 +77C plan-2 F32 0.020 +77C plan-2 H011 0.020 +77C plan-2 H021 0.020 +77C plan-2 N07 0.020 +77C plan-3 C12 0.020 +77C plan-3 C16 0.020 +77C plan-3 C18 0.020 +77C plan-3 C19 0.020 +77C plan-3 C20 0.020 +77C plan-3 H161 0.020 +77C plan-3 H181 0.020 +77C plan-3 H191 0.020 +77C plan-3 H201 0.020 +77C plan-3 N09 0.020 +77C plan-3 N17 0.020 +77C plan-4 C21 0.020 +77C plan-4 C22 0.020 +77C plan-4 C23 0.020 +77C plan-4 C25 0.020 +77C plan-4 C29 0.020 +77C plan-4 N14 0.020 +77C plan-4 N24 0.020 +77C plan-4 N26 0.020 +77C plan-4 N27 0.020 +77C plan-4 N28 0.020 +77C plan-5 C13 0.020 +77C plan-5 C21 0.020 +77C plan-5 H141 0.020 +77C plan-5 N14 0.020 +77C plan-6 C25 0.020 +77C plan-6 H271 0.020 +77C plan-6 H272 0.020 +77C plan-6 N27 0.020 +77C plan-7 C23 0.020 +77C plan-7 H281 0.020 +77C plan-7 H282 0.020 +77C plan-7 N28 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +77C ring-1 C10 YES +77C ring-1 C04 YES +77C ring-1 C05 YES +77C ring-1 N07 YES +77C ring-1 C08 YES +77C ring-1 N09 YES +77C ring-2 C01 YES +77C ring-2 C02 YES +77C ring-2 C03 YES +77C ring-2 C04 YES +77C ring-2 C05 YES +77C ring-2 C06 YES +77C ring-3 C20 YES +77C ring-3 C12 YES +77C ring-3 C16 YES +77C ring-3 N17 YES +77C ring-3 C18 YES +77C ring-3 C19 YES +77C ring-4 C21 YES +77C ring-4 C22 YES +77C ring-4 C23 YES +77C ring-4 N24 YES +77C ring-4 C25 YES +77C ring-4 N26 YES +77C ring-5 C15 NO +77C ring-5 C33 NO +77C ring-5 C34 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -77C SMILES ACDLabs 12.01 C4(=O)c1c(c(ccc1Cl)F)N=C(C(C2CC2)Nc3c(C#N)c(nc(n3)N)N)N4c5cccnc5 -77C InChI InChI 1.03 InChI=1S/C22H17ClFN9O/c23-13-5-6-14(24)17-15(13)21(34)33(11-2-1-7-28-9-11)20(30-17)16(10-3-4-10)29-19-12(8-25)18(26)31-22(27)32-19/h1-2,5-7,9-10,16H,3-4H2,(H5,26,27,29,31,32)/t16-/m0/s1 -77C InChIKey InChI 1.03 XDSXYMOZKDUASY-INIZCTEOSA-N -77C SMILES_CANONICAL CACTVS 3.385 Nc1nc(N)c(C#N)c(N[C@@H](C2CC2)C3=Nc4c(F)ccc(Cl)c4C(=O)N3c5cccnc5)n1 -77C SMILES CACTVS 3.385 Nc1nc(N)c(C#N)c(N[CH](C2CC2)C3=Nc4c(F)ccc(Cl)c4C(=O)N3c5cccnc5)n1 -77C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc(cnc1)N2C(=O)c3c(ccc(c3N=C2[C@H](C4CC4)Nc5c(c(nc(n5)N)N)C#N)F)Cl -77C SMILES "OpenEye OEToolkits" 2.0.6 c1cc(cnc1)N2C(=O)c3c(ccc(c3N=C2C(C4CC4)Nc5c(c(nc(n5)N)N)C#N)F)Cl +77C SMILES ACDLabs 12.01 "C4(=O)c1c(c(ccc1Cl)F)N=C(C(C2CC2)Nc3c(C#N)c(nc(n3)N)N)N4c5cccnc5" +77C InChI InChI 1.03 "InChI=1S/C22H17ClFN9O/c23-13-5-6-14(24)17-15(13)21(34)33(11-2-1-7-28-9-11)20(30-17)16(10-3-4-10)29-19-12(8-25)18(26)31-22(27)32-19/h1-2,5-7,9-10,16H,3-4H2,(H5,26,27,29,31,32)/t16-/m0/s1" +77C InChIKey InChI 1.03 XDSXYMOZKDUASY-INIZCTEOSA-N +77C SMILES_CANONICAL CACTVS 3.385 "Nc1nc(N)c(C#N)c(N[C@@H](C2CC2)C3=Nc4c(F)ccc(Cl)c4C(=O)N3c5cccnc5)n1" +77C SMILES CACTVS 3.385 "Nc1nc(N)c(C#N)c(N[CH](C2CC2)C3=Nc4c(F)ccc(Cl)c4C(=O)N3c5cccnc5)n1" +77C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cnc1)N2C(=O)c3c(ccc(c3N=C2[C@H](C4CC4)Nc5c(c(nc(n5)N)N)C#N)F)Cl" +77C SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cnc1)N2C(=O)c3c(ccc(c3N=C2C(C4CC4)Nc5c(c(nc(n5)N)N)C#N)F)Cl" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -77C acedrg 243 "dictionary generator" -77C acedrg_database 11 "data source" -77C rdkit 2017.03.2 "Chemoinformatics tool" -77C refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +77C acedrg 326 "dictionary generator" +77C acedrg_database 12 "data source" +77C rdkit 2023.03.3 "Chemoinformatics tool" +77C servalcat 0.4.120 'optimization tool' diff --git a/7/77T.cif b/7/77T.cif index 4b7636b74..8bc34bce6 100644 --- a/7/77T.cif +++ b/7/77T.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,100 +7,142 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -77T 77T 2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]-3-methylbenzonitrile NON-POLYMER 35 18 . -# +77T 77T "2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]-3-methylbenzonitrile" NON-POLYMER 35 18 . + data_comp_77T -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -77T C5 C CH2 0 27.813 1.839 5.902 -77T C6 C CH2 0 27.907 0.358 6.192 -77T C7 C CT 0 27.566 -0.326 4.862 -77T C8 C CH3 0 27.047 -1.736 5.051 -77T C10 C CR6 0 26.274 3.099 4.404 -77T C13 C CR6 0 25.136 5.495 3.564 -77T C1 C CH3 0 26.506 0.647 2.727 -77T C2 C CH1 0 26.493 0.606 4.244 -77T N4 N NR5 0 26.834 1.920 4.820 -77T O9 O OH1 0 28.771 -0.393 4.076 -77T C11 C CR16 0 26.952 3.914 3.494 -77T C12 C CR16 0 26.384 5.105 3.077 -77T C14 C CSP 0 24.560 6.738 3.117 -77T N15 N NSP 0 24.131 7.762 2.817 -77T C16 C CR6 0 24.457 4.689 4.470 -77T F17 F F 0 23.253 5.087 4.925 -77T C18 C CR6 0 25.011 3.481 4.908 -77T C19 C CH3 0 24.273 2.601 5.894 -77T H1 H H 0 27.508 2.332 6.689 -77T H2 H H 0 28.679 2.196 5.619 -77T H3 H H 0 28.813 0.114 6.484 -77T H4 H H 0 27.265 0.096 6.889 -77T H5 H H 0 26.256 -1.718 5.614 -77T H6 H H 0 27.731 -2.280 5.473 -77T H7 H H 0 26.819 -2.116 4.186 -77T H8 H H 0 26.561 -0.257 2.376 -77T H9 H H 0 27.273 1.159 2.423 -77T H10 H H 0 25.690 1.067 2.408 -77T H11 H H 0 25.600 0.330 4.543 -77T H12 H H 0 29.082 0.376 3.896 -77T H13 H H 0 27.793 3.651 3.167 -77T H14 H H 0 26.843 5.651 2.463 -77T H15 H H 0 23.510 3.073 6.262 -77T H16 H H 0 24.869 2.353 6.619 -77T H17 H H 0 23.965 1.798 5.444 +77T C5 C1 C CH2 0 -0.777 1.162 -1.233 +77T C6 C2 C CH2 0 -2.118 0.576 -1.615 +77T C7 C3 C CT 0 -2.682 0.082 -0.273 +77T C8 C4 C CH3 0 -3.785 -0.955 -0.451 +77T C10 C5 C CR6 0 1.122 -0.191 -0.239 +77T C13 C6 C CR6 0 3.773 -1.110 -0.075 +77T C1 C7 C CH3 0 -1.248 -0.230 1.924 +77T C2 C8 C CH1 0 -1.377 -0.467 0.416 +77T N4 N1 N NH0 0 -0.245 0.198 -0.267 +77T O9 O1 O OH1 0 -3.288 1.243 0.339 +77T C11 C9 C CR16 0 1.438 -1.554 -0.425 +77T C12 C10 C CR16 0 2.743 -1.987 -0.387 +77T C14 C11 C CSP 0 5.137 -1.560 -0.009 +77T N15 N2 N NSP 0 6.221 -1.919 0.044 +77T C16 C12 C CR6 0 3.468 0.227 0.173 +77T F17 F1 F F 0 4.482 1.064 0.473 +77T C18 C13 C CR6 0 2.155 0.700 0.120 +77T C19 C14 C CH3 0 1.890 2.160 0.409 +77T H1 H1 H H 0 -0.190 1.239 -2.013 +77T H2 H2 H H 0 -0.884 2.047 -0.827 +77T H3 H3 H H 0 -2.703 1.260 -2.011 +77T H4 H4 H H 0 -2.008 -0.164 -2.256 +77T H5 H5 H H 0 -3.439 -1.730 -0.931 +77T H6 H6 H H 0 -4.523 -0.566 -0.955 +77T H7 H7 H H 0 -4.108 -1.237 0.424 +77T H8 H8 H H 0 -1.988 -0.664 2.386 +77T H9 H9 H H 0 -1.268 0.728 2.105 +77T H10 H10 H H 0 -0.404 -0.603 2.241 +77T H11 H11 H H 0 -1.315 -1.442 0.259 +77T H12 H12 H H 0 -3.697 1.085 1.058 +77T H13 H13 H H 0 0.759 -2.161 -0.663 +77T H14 H14 H H 0 2.935 -2.894 -0.557 +77T H15 H15 H H 0 2.612 2.535 0.940 +77T H16 H16 H H 0 1.062 2.251 0.909 +77T H17 H17 H H 0 1.819 2.651 -0.427 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +77T C5 C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(H)2{1|H<1>,1|O<2>,2|C<3>,2|C<4>} +77T C6 C[5](C[5]C[5]CO)(C[5]N[5]HH)(H)2{1|C<3>,1|C<4>,1|H<1>} +77T C7 C[5](C[5]C[5]HH)(C[5]N[5]CH)(CH3)(OH){1|C<3>,2|H<1>} +77T C8 C(C[5]C[5]2O)(H)3 +77T C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(N[5]C[5]2){1|C<3>,1|F<1>,3|C<4>,4|H<1>} +77T C13 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CN){1|C<3>,1|C<4>,1|H<1>} +77T C1 C(C[5]C[5]N[5]H)(H)3 +77T C2 C[5](N[5]C[6a]C[5])(C[5]C[5]CO)(CH3)(H){2|C<3>,4|H<1>} +77T N4 N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH){1|O<2>,2|C<3>,2|C<4>,3|H<1>} +77T O9 O(C[5]C[5]2C)(H) +77T C11 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,3|C<4>} +77T C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|N<3>} +77T C14 C(C[6a]C[6a]2)(N) +77T N15 N(CC[6a]) +77T C16 C[6a](C[6a]C[6a]C)2(F){1|C<3>,1|H<1>,1|N<3>} +77T F17 F(C[6a]C[6a]2) +77T C18 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]F)(CH3){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +77T C19 C(C[6a]C[6a]2)(H)3 +77T H1 H(C[5]C[5]N[5]H) +77T H2 H(C[5]C[5]N[5]H) +77T H3 H(C[5]C[5]2H) +77T H4 H(C[5]C[5]2H) +77T H5 H(CC[5]HH) +77T H6 H(CC[5]HH) +77T H7 H(CC[5]HH) +77T H8 H(CC[5]HH) +77T H9 H(CC[5]HH) +77T H10 H(CC[5]HH) +77T H11 H(C[5]C[5]N[5]C) +77T H12 H(OC[5]) +77T H13 H(C[6a]C[6a]2) +77T H14 H(C[6a]C[6a]2) +77T H15 H(CC[6a]HH) +77T H16 H(CC[6a]HH) +77T H17 H(CC[6a]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -77T C1 C2 SINGLE n 1.515 0.0100 1.515 0.0100 -77T C7 O9 SINGLE n 1.437 0.0121 1.437 0.0121 -77T C11 C12 SINGLE y 1.382 0.0100 1.382 0.0100 -77T C13 C12 DOUBLE y 1.392 0.0100 1.392 0.0100 -77T C10 C11 DOUBLE y 1.395 0.0100 1.395 0.0100 -77T C14 N15 TRIPLE n 1.149 0.0200 1.149 0.0200 -77T C13 C14 SINGLE n 1.440 0.0102 1.440 0.0102 -77T C13 C16 SINGLE y 1.385 0.0100 1.385 0.0100 -77T C10 N4 SINGLE n 1.367 0.0100 1.367 0.0100 -77T C10 C18 SINGLE y 1.406 0.0100 1.406 0.0100 -77T C2 N4 SINGLE n 1.467 0.0141 1.467 0.0141 -77T C5 N4 SINGLE n 1.461 0.0100 1.461 0.0100 -77T C16 C18 DOUBLE y 1.391 0.0101 1.391 0.0101 -77T C16 F17 SINGLE n 1.346 0.0104 1.346 0.0104 -77T C7 C2 SINGLE n 1.541 0.0170 1.541 0.0170 -77T C18 C19 SINGLE n 1.507 0.0128 1.507 0.0128 -77T C7 C8 SINGLE n 1.515 0.0100 1.515 0.0100 -77T C6 C7 SINGLE n 1.534 0.0100 1.534 0.0100 -77T C5 C6 SINGLE n 1.513 0.0154 1.513 0.0154 -77T C5 H1 SINGLE n 1.089 0.0100 0.978 0.0120 -77T C5 H2 SINGLE n 1.089 0.0100 0.978 0.0120 -77T C6 H3 SINGLE n 1.089 0.0100 0.983 0.0154 -77T C6 H4 SINGLE n 1.089 0.0100 0.983 0.0154 -77T C8 H5 SINGLE n 1.089 0.0100 0.971 0.0169 -77T C8 H6 SINGLE n 1.089 0.0100 0.971 0.0169 -77T C8 H7 SINGLE n 1.089 0.0100 0.971 0.0169 -77T C1 H8 SINGLE n 1.089 0.0100 0.971 0.0169 -77T C1 H9 SINGLE n 1.089 0.0100 0.971 0.0169 -77T C1 H10 SINGLE n 1.089 0.0100 0.971 0.0169 -77T C2 H11 SINGLE n 1.089 0.0100 0.982 0.0200 -77T O9 H12 SINGLE n 0.970 0.0120 0.849 0.0200 -77T C11 H13 SINGLE n 1.082 0.0130 0.940 0.0144 -77T C12 H14 SINGLE n 1.082 0.0130 0.941 0.0168 -77T C19 H15 SINGLE n 1.089 0.0100 0.971 0.0135 -77T C19 H16 SINGLE n 1.089 0.0100 0.971 0.0135 -77T C19 H17 SINGLE n 1.089 0.0100 0.971 0.0135 +77T C1 C2 SINGLE n 1.515 0.0200 1.515 0.0200 +77T C7 O9 SINGLE n 1.438 0.0116 1.438 0.0116 +77T C11 C12 SINGLE y 1.377 0.0100 1.377 0.0100 +77T C13 C12 DOUBLE y 1.392 0.0109 1.392 0.0109 +77T C10 C11 DOUBLE y 1.406 0.0100 1.406 0.0100 +77T C14 N15 TRIPLE n 1.143 0.0104 1.143 0.0104 +77T C13 C14 SINGLE n 1.438 0.0100 1.438 0.0100 +77T C13 C16 SINGLE y 1.395 0.0111 1.395 0.0111 +77T C10 N4 SINGLE n 1.379 0.0171 1.379 0.0171 +77T C10 C18 SINGLE y 1.398 0.0105 1.398 0.0105 +77T C2 N4 SINGLE n 1.469 0.0102 1.469 0.0102 +77T C5 N4 SINGLE n 1.460 0.0100 1.460 0.0100 +77T C16 C18 DOUBLE y 1.392 0.0109 1.392 0.0109 +77T C16 F17 SINGLE n 1.348 0.0112 1.348 0.0112 +77T C7 C2 SINGLE n 1.542 0.0184 1.542 0.0184 +77T C18 C19 SINGLE n 1.506 0.0109 1.506 0.0109 +77T C7 C8 SINGLE n 1.518 0.0100 1.518 0.0100 +77T C6 C7 SINGLE n 1.535 0.0100 1.535 0.0100 +77T C5 C6 SINGLE n 1.515 0.0135 1.515 0.0135 +77T C5 H1 SINGLE n 1.092 0.0100 0.979 0.0143 +77T C5 H2 SINGLE n 1.092 0.0100 0.979 0.0143 +77T C6 H3 SINGLE n 1.092 0.0100 0.983 0.0167 +77T C6 H4 SINGLE n 1.092 0.0100 0.983 0.0167 +77T C8 H5 SINGLE n 1.092 0.0100 0.974 0.0132 +77T C8 H6 SINGLE n 1.092 0.0100 0.974 0.0132 +77T C8 H7 SINGLE n 1.092 0.0100 0.974 0.0132 +77T C1 H8 SINGLE n 1.092 0.0100 0.975 0.0200 +77T C1 H9 SINGLE n 1.092 0.0100 0.975 0.0200 +77T C1 H10 SINGLE n 1.092 0.0100 0.975 0.0200 +77T C2 H11 SINGLE n 1.092 0.0100 0.989 0.0162 +77T O9 H12 SINGLE n 0.972 0.0180 0.838 0.0200 +77T C11 H13 SINGLE n 1.085 0.0150 0.942 0.0164 +77T C12 H14 SINGLE n 1.085 0.0150 0.943 0.0163 +77T C19 H15 SINGLE n 1.092 0.0100 0.972 0.0144 +77T C19 H16 SINGLE n 1.092 0.0100 0.972 0.0144 +77T C19 H17 SINGLE n 1.092 0.0100 0.972 0.0144 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -109,71 +150,72 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -77T N4 C5 C6 103.431 1.50 -77T N4 C5 H1 111.085 1.50 -77T N4 C5 H2 111.085 1.50 -77T C6 C5 H1 111.145 1.50 -77T C6 C5 H2 111.145 1.50 -77T H1 C5 H2 109.052 1.50 -77T C7 C6 C5 104.443 2.26 -77T C7 C6 H3 110.448 1.50 -77T C7 C6 H4 110.448 1.50 -77T C5 C6 H3 110.805 1.50 -77T C5 C6 H4 110.805 1.50 -77T H3 C6 H4 108.877 1.50 -77T O9 C7 C2 110.722 2.96 -77T O9 C7 C8 109.843 2.13 -77T O9 C7 C6 108.470 2.08 -77T C2 C7 C8 113.745 2.48 -77T C2 C7 C6 104.443 2.26 -77T C8 C7 C6 113.396 1.61 -77T C7 C8 H5 109.501 1.50 -77T C7 C8 H6 109.501 1.50 -77T C7 C8 H7 109.501 1.50 -77T H5 C8 H6 109.473 1.50 -77T H5 C8 H7 109.473 1.50 -77T H6 C8 H7 109.473 1.50 -77T C11 C10 N4 120.765 1.50 -77T C11 C10 C18 120.844 1.50 -77T N4 C10 C18 118.391 1.50 -77T C12 C13 C14 119.779 1.50 -77T C12 C13 C16 119.791 1.50 -77T C14 C13 C16 120.430 1.50 -77T C2 C1 H8 109.466 1.50 -77T C2 C1 H9 109.466 1.50 -77T C2 C1 H10 109.466 1.50 -77T H8 C1 H9 109.421 1.50 -77T H8 C1 H10 109.421 1.50 -77T H9 C1 H10 109.421 1.50 -77T C1 C2 N4 109.797 2.76 -77T C1 C2 C7 113.745 2.48 -77T C1 C2 H11 109.433 1.50 -77T N4 C2 C7 102.354 1.84 -77T N4 C2 H11 110.672 1.50 -77T C7 C2 H11 110.594 1.50 -77T C10 N4 C2 123.259 2.19 -77T C10 N4 C5 123.962 1.50 -77T C2 N4 C5 112.780 1.77 -77T C7 O9 H12 110.317 3.00 -77T C12 C11 C10 120.066 1.50 -77T C12 C11 H13 120.172 1.50 -77T C10 C11 H13 119.763 1.50 -77T C11 C12 C13 120.106 1.50 -77T C11 C12 H14 119.727 1.50 -77T C13 C12 H14 120.167 1.50 -77T N15 C14 C13 177.968 1.50 -77T C13 C16 C18 120.362 1.50 -77T C13 C16 F17 119.614 1.50 -77T C18 C16 F17 120.024 1.50 -77T C10 C18 C16 118.831 1.50 -77T C10 C18 C19 120.612 1.50 -77T C16 C18 C19 120.557 1.50 -77T C18 C19 H15 109.580 1.50 -77T C18 C19 H16 109.580 1.50 -77T C18 C19 H17 109.580 1.50 -77T H15 C19 H16 109.348 1.50 -77T H15 C19 H17 109.348 1.50 -77T H16 C19 H17 109.348 1.50 +77T N4 C5 C6 103.531 1.50 +77T N4 C5 H1 110.926 1.50 +77T N4 C5 H2 110.926 1.50 +77T C6 C5 H1 111.122 1.50 +77T C6 C5 H2 111.122 1.50 +77T H1 C5 H2 108.858 1.50 +77T C7 C6 C5 104.595 3.00 +77T C7 C6 H3 110.514 1.50 +77T C7 C6 H4 110.514 1.50 +77T C5 C6 H3 110.780 1.50 +77T C5 C6 H4 110.780 1.50 +77T H3 C6 H4 108.849 1.50 +77T O9 C7 C2 110.612 3.00 +77T O9 C7 C8 109.574 3.00 +77T O9 C7 C6 108.855 3.00 +77T C2 C7 C8 113.530 3.00 +77T C2 C7 C6 104.595 3.00 +77T C8 C7 C6 113.085 2.46 +77T C7 C8 H5 109.543 1.50 +77T C7 C8 H6 109.543 1.50 +77T C7 C8 H7 109.543 1.50 +77T H5 C8 H6 109.433 1.50 +77T H5 C8 H7 109.433 1.50 +77T H6 C8 H7 109.433 1.50 +77T C11 C10 N4 119.951 1.50 +77T C11 C10 C18 121.103 1.50 +77T N4 C10 C18 118.946 2.85 +77T C12 C13 C14 121.238 1.50 +77T C12 C13 C16 118.474 1.50 +77T C14 C13 C16 120.288 1.99 +77T C2 C1 H8 109.473 1.50 +77T C2 C1 H9 109.473 1.50 +77T C2 C1 H10 109.473 1.50 +77T H8 C1 H9 109.384 1.50 +77T H8 C1 H10 109.384 1.50 +77T H9 C1 H10 109.384 1.50 +77T C1 C2 N4 110.546 3.00 +77T C1 C2 C7 113.530 3.00 +77T C1 C2 H11 109.315 1.50 +77T N4 C2 C7 102.532 3.00 +77T N4 C2 H11 109.760 1.50 +77T C7 C2 H11 110.537 1.75 +77T C10 N4 C2 123.461 3.00 +77T C10 N4 C5 123.576 3.00 +77T C2 N4 C5 112.963 3.00 +77T C7 O9 H12 109.350 3.00 +77T C12 C11 C10 120.086 1.50 +77T C12 C11 H13 120.168 1.50 +77T C10 C11 H13 119.746 1.50 +77T C11 C12 C13 120.416 1.50 +77T C11 C12 H14 119.614 1.50 +77T C13 C12 H14 119.969 1.50 +77T N15 C14 C13 180.000 3.00 +77T C13 C16 C18 120.724 1.50 +77T C13 C16 F17 119.208 1.50 +77T C18 C16 F17 120.068 2.30 +77T C10 C18 C16 119.196 1.50 +77T C10 C18 C19 120.434 1.50 +77T C16 C18 C19 120.370 1.50 +77T C18 C19 H15 109.574 1.50 +77T C18 C19 H16 109.574 1.50 +77T C18 C19 H17 109.574 1.50 +77T H15 C19 H16 109.334 1.91 +77T H15 C19 H17 109.334 1.91 +77T H16 C19 H17 109.334 1.91 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -184,23 +226,23 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -77T sp3_sp3_40 N4 C5 C6 C7 180.000 10.0 3 -77T sp2_sp3_4 C10 N4 C5 C6 180.000 10.0 6 -77T const_sp2_sp2_5 C10 C11 C12 C13 0.000 5.0 2 -77T const_20 F17 C16 C18 C19 0.000 10.0 2 -77T sp2_sp3_13 C10 C18 C19 H15 150.000 10.0 6 -77T sp3_sp3_11 C5 C6 C7 O9 60.000 10.0 3 -77T sp3_sp3_31 O9 C7 C8 H5 180.000 10.0 3 -77T sp3_sp3_5 C1 C2 C7 O9 60.000 10.0 3 -77T sp3_sp3_29 C8 C7 O9 H12 60.000 10.0 3 -77T const_sp2_sp2_3 N4 C10 C11 C12 180.000 5.0 2 -77T const_22 C11 C10 C18 C19 180.000 10.0 2 -77T sp2_sp2_1 C11 C10 N4 C2 180.000 5.0 2 -77T const_10 C11 C12 C13 C14 180.000 10.0 2 -77T other_tor_1 N15 C14 C13 C12 90.000 10.0 1 -77T const_16 C14 C13 C16 F17 0.000 10.0 2 -77T sp3_sp3_19 H8 C1 C2 N4 180.000 10.0 3 -77T sp2_sp3_11 C10 N4 C2 C1 -60.000 10.0 6 +77T sp3_sp3_1 N4 C5 C6 C7 180.000 10.0 3 +77T sp2_sp3_1 C10 N4 C5 C6 180.000 20.0 6 +77T const_0 C10 C11 C12 C13 0.000 0.0 1 +77T const_1 F17 C16 C18 C19 0.000 0.0 1 +77T sp2_sp3_2 C10 C18 C19 H15 150.000 20.0 6 +77T sp3_sp3_2 C5 C6 C7 O9 60.000 10.0 3 +77T sp3_sp3_3 O9 C7 C8 H5 180.000 10.0 3 +77T sp3_sp3_4 C1 C2 C7 O9 60.000 10.0 3 +77T sp3_sp3_5 C8 C7 O9 H12 60.000 10.0 3 +77T const_2 N4 C10 C11 C12 180.000 0.0 1 +77T const_3 C11 C10 C18 C19 180.000 0.0 1 +77T sp2_sp2_1 C11 C10 N4 C2 180.000 5.0 2 +77T const_4 C11 C12 C13 C14 180.000 0.0 1 +77T const_5 C14 C13 C16 F17 0.000 0.0 1 +77T sp3_sp3_6 H8 C1 C2 N4 180.000 10.0 3 +77T sp2_sp3_3 C10 N4 C2 C1 -60.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -209,48 +251,68 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -77T chir_1 C7 O9 C2 C6 positive -77T chir_2 C2 N4 C7 C1 positive +77T chir_1 C7 O9 C2 C6 positive +77T chir_2 C2 N4 C7 C1 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -77T plan-1 C10 0.020 -77T plan-1 C11 0.020 -77T plan-1 C12 0.020 -77T plan-1 C13 0.020 -77T plan-1 C14 0.020 -77T plan-1 C16 0.020 -77T plan-1 C18 0.020 -77T plan-1 C19 0.020 -77T plan-1 F17 0.020 -77T plan-1 H13 0.020 -77T plan-1 H14 0.020 -77T plan-1 N4 0.020 -77T plan-2 C10 0.020 -77T plan-2 C2 0.020 -77T plan-2 C5 0.020 -77T plan-2 N4 0.020 +77T plan-1 C10 0.020 +77T plan-1 C11 0.020 +77T plan-1 C12 0.020 +77T plan-1 C13 0.020 +77T plan-1 C14 0.020 +77T plan-1 C16 0.020 +77T plan-1 C18 0.020 +77T plan-1 C19 0.020 +77T plan-1 F17 0.020 +77T plan-1 H13 0.020 +77T plan-1 H14 0.020 +77T plan-1 N4 0.020 +77T plan-2 C10 0.020 +77T plan-2 C2 0.020 +77T plan-2 C5 0.020 +77T plan-2 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +77T ring-1 C5 NO +77T ring-1 C6 NO +77T ring-1 C7 NO +77T ring-1 C2 NO +77T ring-1 N4 NO +77T ring-2 C10 YES +77T ring-2 C13 YES +77T ring-2 C11 YES +77T ring-2 C12 YES +77T ring-2 C16 YES +77T ring-2 C18 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -77T SMILES ACDLabs 12.01 C1CC(C)(C(C)N1c2c(c(c(cc2)C#N)F)C)O -77T InChI InChI 1.03 InChI=1S/C14H17FN2O/c1-9-12(5-4-11(8-16)13(9)15)17-7-6-14(3,18)10(17)2/h4-5,10,18H,6-7H2,1-3H3/t10-,14-/m0/s1 -77T InChIKey InChI 1.03 OAXYYUPBCKQHBM-HZMBPMFUSA-N -77T SMILES_CANONICAL CACTVS 3.385 C[C@@H]1N(CC[C@]1(C)O)c2ccc(C#N)c(F)c2C -77T SMILES CACTVS 3.385 C[CH]1N(CC[C]1(C)O)c2ccc(C#N)c(F)c2C -77T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1c(ccc(c1F)C#N)N2CC[C@]([C@@H]2C)(C)O -77T SMILES "OpenEye OEToolkits" 2.0.6 Cc1c(ccc(c1F)C#N)N2CCC(C2C)(C)O +77T SMILES ACDLabs 12.01 "C1CC(C)(C(C)N1c2c(c(c(cc2)C#N)F)C)O" +77T InChI InChI 1.03 "InChI=1S/C14H17FN2O/c1-9-12(5-4-11(8-16)13(9)15)17-7-6-14(3,18)10(17)2/h4-5,10,18H,6-7H2,1-3H3/t10-,14-/m0/s1" +77T InChIKey InChI 1.03 OAXYYUPBCKQHBM-HZMBPMFUSA-N +77T SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1N(CC[C@]1(C)O)c2ccc(C#N)c(F)c2C" +77T SMILES CACTVS 3.385 "C[CH]1N(CC[C]1(C)O)c2ccc(C#N)c(F)c2C" +77T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(ccc(c1F)C#N)N2CC[C@]([C@@H]2C)(C)O" +77T SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(ccc(c1F)C#N)N2CCC(C2C)(C)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -77T acedrg 243 "dictionary generator" -77T acedrg_database 11 "data source" -77T rdkit 2017.03.2 "Chemoinformatics tool" -77T refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +77T acedrg 326 "dictionary generator" +77T acedrg_database 12 "data source" +77T rdkit 2023.03.3 "Chemoinformatics tool" +77T servalcat 0.4.120 'optimization tool' diff --git a/7/77U.cif b/7/77U.cif index f8a74feb0..e7f9079b9 100644 --- a/7/77U.cif +++ b/7/77U.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,94 +7,133 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -77U 77U 2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile NON-POLYMER 32 17 . -# +77U 77U "2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile" NON-POLYMER 32 17 . + data_comp_77U -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -77U C4 C CH1 0 28.950 -0.292 3.705 -77U C7 C CH2 0 27.625 -0.887 3.255 -77U C8 C CH2 0 26.808 0.332 2.883 -77U C10 C CR6 0 26.818 2.643 3.844 -77U C13 C CR6 0 25.809 5.240 3.987 -77U C1 C CH3 0 28.201 0.689 5.962 -77U C2 C CH1 0 28.524 0.941 4.502 -77U O6 O OH1 0 29.686 -1.236 4.465 -77U N9 N NR5 0 27.334 1.378 3.759 -77U C11 C CR16 0 27.511 3.704 3.253 -77U C12 C CR16 0 27.010 4.992 3.324 -77U C14 C CSP 0 25.307 6.595 4.047 -77U N15 N NSP 0 24.946 7.686 4.091 -77U C16 C CR6 0 25.103 4.180 4.587 -77U CL1 CL CL 0 23.607 4.525 5.405 -77U C18 C CR6 0 25.598 2.871 4.527 -77U C19 C CH3 0 24.830 1.735 5.173 -77U H1 H H 0 29.494 -0.006 2.917 -77U H2 H H 0 27.756 -1.485 2.471 -77U H3 H H 0 27.197 -1.393 3.997 -77U H4 H H 0 25.856 0.180 3.045 -77U H5 H H 0 26.937 0.567 1.942 -77U H6 H H 0 27.719 1.450 6.325 -77U H7 H H 0 29.026 0.563 6.458 -77U H8 H H 0 27.652 -0.108 6.039 -77U H9 H H 0 29.241 1.609 4.434 -77U H10 H H 0 30.375 -0.864 4.791 -77U H11 H H 0 28.321 3.538 2.805 -77U H12 H H 0 27.484 5.700 2.922 -77U H13 H H 0 24.435 2.034 6.007 -77U H14 H H 0 25.424 0.993 5.360 -77U H15 H H 0 24.127 1.438 4.573 +77U C4 C1 C CH1 0 -2.433 1.286 -0.870 +77U C7 C2 C CH2 0 -2.771 0.932 0.577 +77U C8 C3 C CH2 0 -1.570 0.169 1.114 +77U C10 C4 C CR6 0 0.695 -0.403 0.114 +77U C13 C5 C CR6 0 3.260 -1.443 0.564 +77U C1 C6 C CH3 0 -1.823 -1.021 -1.944 +77U C2 C7 C CH1 0 -1.335 0.289 -1.287 +77U O6 O1 O OH1 0 -3.629 1.270 -1.639 +77U N9 N1 N NH0 0 -0.628 0.083 -0.007 +77U C11 C8 C CR16 0 0.878 -1.656 0.738 +77U C12 C9 C CR16 0 2.138 -2.181 0.909 +77U C14 C10 C CSP 0 4.580 -1.993 0.775 +77U N15 N2 N NSP 0 5.624 -2.427 0.942 +77U C16 C11 C CR6 0 3.102 -0.173 0.015 +77U CL1 CL1 CL CL 0 4.532 0.722 -0.407 +77U C18 C12 C CR6 0 1.833 0.374 -0.193 +77U C19 C13 C CH3 0 1.743 1.763 -0.784 +77U H1 H1 H H 0 -2.050 2.204 -0.928 +77U H2 H2 H H 0 -2.922 1.744 1.103 +77U H3 H3 H H 0 -3.575 0.373 0.617 +77U H4 H4 H H 0 -1.835 -0.724 1.415 +77U H5 H5 H H 0 -1.166 0.645 1.868 +77U H6 H6 H H 0 -1.055 -1.585 -2.152 +77U H7 H7 H H 0 -2.304 -0.813 -2.767 +77U H8 H8 H H 0 -2.417 -1.495 -1.333 +77U H9 H9 H H 0 -0.742 0.753 -1.924 +77U H10 H10 H H 0 -3.477 1.585 -2.404 +77U H11 H11 H H 0 0.127 -2.184 0.950 +77U H12 H12 H H 0 2.235 -3.041 1.281 +77U H13 H13 H H 0 2.421 2.336 -0.391 +77U H14 H14 H H 0 0.874 2.151 -0.596 +77U H15 H15 H H 0 1.875 1.717 -1.746 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +77U C4 C[5](C[5]C[5]HH)(C[5]N[5]CH)(OH)(H){1|C<3>,2|H<1>} +77U C7 C[5](C[5]C[5]HO)(C[5]N[5]HH)(H)2{1|C<3>,1|C<4>,1|H<1>} +77U C8 C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(H)2{1|C<4>,1|O<2>,2|C<3>,2|H<1>} +77U C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(N[5]C[5]2){1|Cl<1>,1|C<3>,3|C<4>,4|H<1>} +77U C13 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CN){1|C<3>,1|C<4>,1|H<1>} +77U C1 C(C[5]C[5]N[5]H)(H)3 +77U C2 C[5](N[5]C[6a]C[5])(C[5]C[5]HO)(CH3)(H){2|C<3>,4|H<1>} +77U O6 O(C[5]C[5]2H)(H) +77U N9 N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH){1|C<4>,1|O<2>,2|C<3>,4|H<1>} +77U C11 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,3|C<4>} +77U C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|N<3>} +77U C14 C(C[6a]C[6a]2)(N) +77U N15 N(CC[6a]) +77U C16 C[6a](C[6a]C[6a]C)2(Cl){1|C<3>,1|H<1>,1|N<3>} +77U CL1 Cl(C[6a]C[6a]2) +77U C18 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]Cl)(CH3){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +77U C19 C(C[6a]C[6a]2)(H)3 +77U H1 H(C[5]C[5]2O) +77U H2 H(C[5]C[5]2H) +77U H3 H(C[5]C[5]2H) +77U H4 H(C[5]C[5]N[5]H) +77U H5 H(C[5]C[5]N[5]H) +77U H6 H(CC[5]HH) +77U H7 H(CC[5]HH) +77U H8 H(CC[5]HH) +77U H9 H(C[5]C[5]N[5]C) +77U H10 H(OC[5]) +77U H11 H(C[6a]C[6a]2) +77U H12 H(C[6a]C[6a]2) +77U H13 H(CC[6a]HH) +77U H14 H(CC[6a]HH) +77U H15 H(CC[6a]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -77U C7 C8 SINGLE n 1.513 0.0154 1.513 0.0154 -77U C8 N9 SINGLE n 1.461 0.0100 1.461 0.0100 -77U C4 C7 SINGLE n 1.521 0.0137 1.521 0.0137 -77U C4 O6 SINGLE n 1.417 0.0100 1.417 0.0100 -77U C4 C2 SINGLE n 1.528 0.0100 1.528 0.0100 -77U C11 C12 SINGLE y 1.382 0.0100 1.382 0.0100 -77U C13 C12 DOUBLE y 1.392 0.0100 1.392 0.0100 -77U C14 N15 TRIPLE n 1.149 0.0200 1.149 0.0200 -77U C10 C11 DOUBLE y 1.395 0.0100 1.395 0.0100 -77U C13 C14 SINGLE n 1.446 0.0100 1.446 0.0100 -77U C13 C16 SINGLE y 1.397 0.0142 1.397 0.0142 -77U C10 N9 SINGLE n 1.367 0.0100 1.367 0.0100 -77U C10 C18 SINGLE y 1.406 0.0100 1.406 0.0100 -77U C2 N9 SINGLE n 1.467 0.0141 1.467 0.0141 -77U C1 C2 SINGLE n 1.515 0.0100 1.515 0.0100 -77U C16 C18 DOUBLE y 1.391 0.0101 1.391 0.0101 -77U C16 CL1 SINGLE n 1.738 0.0100 1.738 0.0100 -77U C18 C19 SINGLE n 1.507 0.0128 1.507 0.0128 -77U C4 H1 SINGLE n 1.089 0.0100 1.000 0.0100 -77U C7 H2 SINGLE n 1.089 0.0100 0.995 0.0123 -77U C7 H3 SINGLE n 1.089 0.0100 0.995 0.0123 -77U C8 H4 SINGLE n 1.089 0.0100 0.978 0.0120 -77U C8 H5 SINGLE n 1.089 0.0100 0.978 0.0120 -77U C1 H6 SINGLE n 1.089 0.0100 0.971 0.0169 -77U C1 H7 SINGLE n 1.089 0.0100 0.971 0.0169 -77U C1 H8 SINGLE n 1.089 0.0100 0.971 0.0169 -77U C2 H9 SINGLE n 1.089 0.0100 0.982 0.0200 -77U O6 H10 SINGLE n 0.970 0.0120 0.849 0.0200 -77U C11 H11 SINGLE n 1.082 0.0130 0.940 0.0144 -77U C12 H12 SINGLE n 1.082 0.0130 0.943 0.0118 -77U C19 H13 SINGLE n 1.089 0.0100 0.971 0.0135 -77U C19 H14 SINGLE n 1.089 0.0100 0.971 0.0135 -77U C19 H15 SINGLE n 1.089 0.0100 0.971 0.0135 +77U C7 C8 SINGLE n 1.516 0.0144 1.516 0.0144 +77U C8 N9 SINGLE n 1.460 0.0100 1.460 0.0100 +77U C4 C7 SINGLE n 1.526 0.0100 1.526 0.0100 +77U C4 O6 SINGLE n 1.418 0.0100 1.418 0.0100 +77U C4 C2 SINGLE n 1.535 0.0103 1.535 0.0103 +77U C11 C12 SINGLE y 1.377 0.0100 1.377 0.0100 +77U C13 C12 DOUBLE y 1.391 0.0111 1.391 0.0111 +77U C14 N15 TRIPLE n 1.143 0.0104 1.143 0.0104 +77U C10 C11 DOUBLE y 1.406 0.0100 1.406 0.0100 +77U C13 C14 SINGLE n 1.445 0.0100 1.445 0.0100 +77U C13 C16 SINGLE y 1.395 0.0111 1.395 0.0111 +77U C10 N9 SINGLE n 1.379 0.0171 1.379 0.0171 +77U C10 C18 SINGLE y 1.398 0.0105 1.398 0.0105 +77U C2 N9 SINGLE n 1.469 0.0102 1.469 0.0102 +77U C1 C2 SINGLE n 1.515 0.0200 1.515 0.0200 +77U C16 C18 DOUBLE y 1.392 0.0109 1.392 0.0109 +77U C16 CL1 SINGLE n 1.737 0.0131 1.737 0.0131 +77U C18 C19 SINGLE n 1.506 0.0109 1.506 0.0109 +77U C4 H1 SINGLE n 1.092 0.0100 0.996 0.0100 +77U C7 H2 SINGLE n 1.092 0.0100 0.980 0.0110 +77U C7 H3 SINGLE n 1.092 0.0100 0.980 0.0110 +77U C8 H4 SINGLE n 1.092 0.0100 0.979 0.0143 +77U C8 H5 SINGLE n 1.092 0.0100 0.979 0.0143 +77U C1 H6 SINGLE n 1.092 0.0100 0.975 0.0200 +77U C1 H7 SINGLE n 1.092 0.0100 0.975 0.0200 +77U C1 H8 SINGLE n 1.092 0.0100 0.975 0.0200 +77U C2 H9 SINGLE n 1.092 0.0100 0.989 0.0162 +77U O6 H10 SINGLE n 0.972 0.0180 0.839 0.0200 +77U C11 H11 SINGLE n 1.085 0.0150 0.942 0.0164 +77U C12 H12 SINGLE n 1.085 0.0150 0.942 0.0168 +77U C19 H13 SINGLE n 1.092 0.0100 0.972 0.0144 +77U C19 H14 SINGLE n 1.092 0.0100 0.972 0.0144 +77U C19 H15 SINGLE n 1.092 0.0100 0.972 0.0144 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -103,65 +141,66 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -77U C7 C4 O6 111.015 2.41 -77U C7 C4 C2 104.443 2.26 -77U C7 C4 H1 111.076 1.50 -77U O6 C4 C2 112.780 3.00 -77U O6 C4 H1 109.908 1.74 -77U C2 C4 H1 110.108 1.94 -77U C8 C7 C4 102.864 1.50 -77U C8 C7 H2 110.805 1.50 -77U C8 C7 H3 110.805 1.50 -77U C4 C7 H2 110.350 1.50 -77U C4 C7 H3 110.350 1.50 -77U H2 C7 H3 109.400 1.57 -77U C7 C8 N9 103.431 1.50 -77U C7 C8 H4 111.145 1.50 -77U C7 C8 H5 111.145 1.50 -77U N9 C8 H4 111.085 1.50 -77U N9 C8 H5 111.085 1.50 -77U H4 C8 H5 109.052 1.50 -77U C11 C10 N9 120.765 1.50 -77U C11 C10 C18 120.844 1.50 -77U N9 C10 C18 118.391 1.50 -77U C12 C13 C14 119.549 1.50 -77U C12 C13 C16 119.791 1.50 -77U C14 C13 C16 120.660 1.50 -77U C2 C1 H6 109.466 1.50 -77U C2 C1 H7 109.466 1.50 -77U C2 C1 H8 109.466 1.50 -77U H6 C1 H7 109.421 1.50 -77U H6 C1 H8 109.421 1.50 -77U H7 C1 H8 109.421 1.50 -77U C4 C2 N9 102.354 1.84 -77U C4 C2 C1 113.745 2.48 -77U C4 C2 H9 107.878 1.50 -77U N9 C2 C1 109.797 2.76 -77U N9 C2 H9 110.672 1.50 -77U C1 C2 H9 109.433 1.50 -77U C4 O6 H10 109.603 3.00 -77U C8 N9 C10 123.962 1.50 -77U C8 N9 C2 112.780 1.77 -77U C10 N9 C2 123.259 2.19 -77U C12 C11 C10 120.066 1.50 -77U C12 C11 H11 120.172 1.50 -77U C10 C11 H11 119.763 1.50 -77U C11 C12 C13 120.106 1.50 -77U C11 C12 H12 119.727 1.50 -77U C13 C12 H12 120.167 1.50 -77U N15 C14 C13 177.968 1.50 -77U C13 C16 C18 120.362 1.50 -77U C13 C16 CL1 119.577 1.50 -77U C18 C16 CL1 120.061 1.50 -77U C10 C18 C16 118.831 1.50 -77U C10 C18 C19 120.527 1.50 -77U C16 C18 C19 120.642 1.70 -77U C18 C19 H13 109.580 1.50 -77U C18 C19 H14 109.580 1.50 -77U C18 C19 H15 109.580 1.50 -77U H13 C19 H14 109.348 1.50 -77U H13 C19 H15 109.348 1.50 -77U H14 C19 H15 109.348 1.50 +77U C7 C4 O6 110.581 3.00 +77U C7 C4 C2 103.159 3.00 +77U C7 C4 H1 111.216 1.50 +77U O6 C4 C2 112.536 3.00 +77U O6 C4 H1 110.066 3.00 +77U C2 C4 H1 110.084 2.94 +77U C8 C7 C4 102.363 2.48 +77U C8 C7 H2 110.780 1.50 +77U C8 C7 H3 110.780 1.50 +77U C4 C7 H2 110.895 1.50 +77U C4 C7 H3 110.895 1.50 +77U H2 C7 H3 109.429 1.67 +77U C7 C8 N9 103.531 1.50 +77U C7 C8 H4 111.122 1.50 +77U C7 C8 H5 111.122 1.50 +77U N9 C8 H4 110.926 1.50 +77U N9 C8 H5 110.926 1.50 +77U H4 C8 H5 108.858 1.50 +77U C11 C10 N9 120.030 1.50 +77U C11 C10 C18 120.944 1.50 +77U N9 C10 C18 119.026 2.85 +77U C12 C13 C14 120.133 1.50 +77U C12 C13 C16 119.269 1.50 +77U C14 C13 C16 120.598 1.50 +77U C2 C1 H6 109.473 1.50 +77U C2 C1 H7 109.473 1.50 +77U C2 C1 H8 109.473 1.50 +77U H6 C1 H7 109.384 1.50 +77U H6 C1 H8 109.384 1.50 +77U H7 C1 H8 109.384 1.50 +77U C4 C2 N9 102.532 3.00 +77U C4 C2 C1 113.847 1.50 +77U C4 C2 H9 108.109 1.56 +77U N9 C2 C1 110.546 3.00 +77U N9 C2 H9 109.760 1.50 +77U C1 C2 H9 109.315 1.50 +77U C4 O6 H10 109.060 1.99 +77U C8 N9 C10 123.576 3.00 +77U C8 N9 C2 112.963 3.00 +77U C10 N9 C2 123.461 3.00 +77U C12 C11 C10 119.928 1.50 +77U C12 C11 H11 120.247 1.50 +77U C10 C11 H11 119.825 1.50 +77U C11 C12 C13 120.257 1.50 +77U C11 C12 H12 119.587 1.50 +77U C13 C12 H12 120.156 1.50 +77U N15 C14 C13 180.000 3.00 +77U C13 C16 C18 120.565 1.50 +77U C13 C16 CL1 119.422 1.50 +77U C18 C16 CL1 120.013 1.50 +77U C10 C18 C16 119.037 1.50 +77U C10 C18 C19 120.387 1.50 +77U C16 C18 C19 120.576 1.94 +77U C18 C19 H13 109.491 1.50 +77U C18 C19 H14 109.491 1.50 +77U C18 C19 H15 109.491 1.50 +77U H13 C19 H14 109.334 1.91 +77U H13 C19 H15 109.334 1.91 +77U H14 C19 H15 109.334 1.91 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -172,22 +211,22 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -77U sp3_sp3_4 O6 C4 C7 C8 -60.000 10.0 3 -77U sp3_sp3_26 C1 C2 C4 O6 180.000 10.0 3 -77U sp3_sp3_19 C7 C4 O6 H10 180.000 10.0 3 -77U const_20 CL1 C16 C18 C19 0.000 10.0 2 -77U sp2_sp3_13 C10 C18 C19 H13 150.000 10.0 6 -77U sp3_sp3_10 C4 C7 C8 N9 -60.000 10.0 3 -77U sp2_sp3_4 C10 N9 C8 C7 180.000 10.0 6 -77U const_22 C11 C10 C18 C19 180.000 10.0 2 -77U sp2_sp2_1 C11 C10 N9 C8 180.000 5.0 2 -77U const_sp2_sp2_3 N9 C10 C11 C12 180.000 5.0 2 -77U const_10 C11 C12 C13 C14 180.000 10.0 2 -77U other_tor_1 N15 C14 C13 C12 90.000 10.0 1 -77U const_16 C14 C13 C16 CL1 0.000 10.0 2 -77U sp3_sp3_31 H6 C1 C2 C4 180.000 10.0 3 -77U sp2_sp3_8 C8 N9 C2 C1 120.000 10.0 6 -77U const_sp2_sp2_5 C10 C11 C12 C13 0.000 5.0 2 +77U sp3_sp3_1 O6 C4 C7 C8 -60.000 10.0 3 +77U sp3_sp3_2 C1 C2 C4 O6 180.000 10.0 3 +77U sp3_sp3_3 C7 C4 O6 H10 180.000 10.0 3 +77U const_0 CL1 C16 C18 C19 0.000 0.0 1 +77U sp2_sp3_1 C10 C18 C19 H13 150.000 20.0 6 +77U sp3_sp3_4 C4 C7 C8 N9 -60.000 10.0 3 +77U sp2_sp3_2 C10 N9 C8 C7 180.000 20.0 6 +77U const_1 C11 C10 C18 C19 180.000 0.0 1 +77U sp2_sp2_1 C11 C10 N9 C8 180.000 5.0 2 +77U const_2 N9 C10 C11 C12 180.000 0.0 1 +77U const_3 C11 C12 C13 C14 180.000 0.0 1 +77U const_4 C14 C13 C16 CL1 0.000 0.0 1 +77U sp3_sp3_5 H6 C1 C2 C4 180.000 10.0 3 +77U sp2_sp3_3 C8 N9 C2 C1 120.000 20.0 6 +77U const_5 C10 C11 C12 C13 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -196,48 +235,68 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -77U chir_1 C4 O6 C2 C7 positive -77U chir_2 C2 N9 C4 C1 positive +77U chir_1 C4 O6 C2 C7 positive +77U chir_2 C2 N9 C4 C1 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -77U plan-1 C10 0.020 -77U plan-1 C11 0.020 -77U plan-1 C12 0.020 -77U plan-1 C13 0.020 -77U plan-1 C14 0.020 -77U plan-1 C16 0.020 -77U plan-1 C18 0.020 -77U plan-1 C19 0.020 -77U plan-1 CL1 0.020 -77U plan-1 H11 0.020 -77U plan-1 H12 0.020 -77U plan-1 N9 0.020 -77U plan-2 C10 0.020 -77U plan-2 C2 0.020 -77U plan-2 C8 0.020 -77U plan-2 N9 0.020 +77U plan-1 C10 0.020 +77U plan-1 C11 0.020 +77U plan-1 C12 0.020 +77U plan-1 C13 0.020 +77U plan-1 C14 0.020 +77U plan-1 C16 0.020 +77U plan-1 C18 0.020 +77U plan-1 C19 0.020 +77U plan-1 CL1 0.020 +77U plan-1 H11 0.020 +77U plan-1 H12 0.020 +77U plan-1 N9 0.020 +77U plan-2 C10 0.020 +77U plan-2 C2 0.020 +77U plan-2 C8 0.020 +77U plan-2 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +77U ring-1 C4 NO +77U ring-1 C7 NO +77U ring-1 C8 NO +77U ring-1 C2 NO +77U ring-1 N9 NO +77U ring-2 C10 YES +77U ring-2 C13 YES +77U ring-2 C11 YES +77U ring-2 C12 YES +77U ring-2 C16 YES +77U ring-2 C18 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -77U SMILES ACDLabs 12.01 C1(O)C(C)N(CC1)c2c(c(c(cc2)C#N)Cl)C -77U InChI InChI 1.03 InChI=1S/C13H15ClN2O/c1-8-11(4-3-10(7-15)13(8)14)16-6-5-12(17)9(16)2/h3-4,9,12,17H,5-6H2,1-2H3/t9-,12-/m0/s1 -77U InChIKey InChI 1.03 SSTNLJGXVPIZND-CABZTGNLSA-N -77U SMILES_CANONICAL CACTVS 3.385 C[C@H]1[C@@H](O)CCN1c2ccc(C#N)c(Cl)c2C -77U SMILES CACTVS 3.385 C[CH]1[CH](O)CCN1c2ccc(C#N)c(Cl)c2C -77U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1c(ccc(c1Cl)C#N)N2CC[C@@H]([C@@H]2C)O -77U SMILES "OpenEye OEToolkits" 2.0.6 Cc1c(ccc(c1Cl)C#N)N2CCC(C2C)O +77U SMILES ACDLabs 12.01 "C1(O)C(C)N(CC1)c2c(c(c(cc2)C#N)Cl)C" +77U InChI InChI 1.03 "InChI=1S/C13H15ClN2O/c1-8-11(4-3-10(7-15)13(8)14)16-6-5-12(17)9(16)2/h3-4,9,12,17H,5-6H2,1-2H3/t9-,12-/m0/s1" +77U InChIKey InChI 1.03 SSTNLJGXVPIZND-CABZTGNLSA-N +77U SMILES_CANONICAL CACTVS 3.385 "C[C@H]1[C@@H](O)CCN1c2ccc(C#N)c(Cl)c2C" +77U SMILES CACTVS 3.385 "C[CH]1[CH](O)CCN1c2ccc(C#N)c(Cl)c2C" +77U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(ccc(c1Cl)C#N)N2CC[C@@H]([C@@H]2C)O" +77U SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(ccc(c1Cl)C#N)N2CCC(C2C)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -77U acedrg 243 "dictionary generator" -77U acedrg_database 11 "data source" -77U rdkit 2017.03.2 "Chemoinformatics tool" -77U refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +77U acedrg 326 "dictionary generator" +77U acedrg_database 12 "data source" +77U rdkit 2023.03.3 "Chemoinformatics tool" +77U servalcat 0.4.120 'optimization tool' diff --git a/7/79A.cif b/7/79A.cif index 9a5836b9b..fc61620fc 100644 --- a/7/79A.cif +++ b/7/79A.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,107 +7,152 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -79A 79A 3-{[(1S)-2,2-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile NON-POLYMER 38 26 . -# +79A 79A "3-{[(1S)-2,2-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile" NON-POLYMER 38 26 . + data_comp_79A -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -79A N1 N NSP 0 19.052 2.257 -8.479 -79A C17 C CSP 0 19.368 1.443 -9.226 -79A C6 C CR6 0 19.752 0.396 -10.140 -79A C7 C CR16 0 21.098 0.209 -10.459 -79A C8 C CR6 0 21.474 -0.806 -11.333 -79A C9 C CR16 0 20.512 -1.628 -11.904 -79A C10 C CR6 0 19.188 -1.423 -11.576 -79A F1 F F 0 18.248 -2.235 -12.133 -79A C5 C CR16 0 18.795 -0.440 -10.716 -79A O1 O O2 0 22.798 -1.047 -11.700 -79A C1 C CR6 0 23.902 -0.916 -10.855 -79A C14 C CR56 0 25.069 -0.374 -11.388 -79A C15 C CH2 0 25.299 0.113 -12.792 -79A C11 C CT 0 26.821 0.262 -12.876 -79A F3 F F 0 27.171 1.332 -13.605 -79A F2 F F 0 27.386 -0.807 -13.454 -79A C13 C CR56 0 26.213 -0.221 -10.606 -79A C12 C CH1 0 27.321 0.394 -11.429 -79A O4 O OH1 0 27.585 1.746 -11.051 -79A C4 C CR6 0 26.208 -0.616 -9.256 -79A S1 S S3 0 27.610 -0.448 -8.187 -79A C16 C CH3 0 27.530 1.213 -7.621 -79A O3 O O 0 27.425 -1.306 -7.054 -79A O2 O O 0 28.813 -0.607 -8.950 -79A C3 C CR16 0 25.029 -1.158 -8.735 -79A C2 C CR16 0 23.892 -1.313 -9.528 -79A H1 H H 0 21.752 0.765 -10.076 -79A H2 H H 0 20.759 -2.312 -12.499 -79A H3 H H 0 17.880 -0.329 -10.513 -79A H4 H H 0 24.971 -0.538 -13.450 -79A H5 H H 0 24.850 0.972 -12.948 -79A H6 H H 0 28.153 -0.135 -11.333 -79A H7 H H 0 26.870 2.198 -11.048 -79A H8 H H 0 26.699 1.352 -7.151 -79A H9 H H 0 27.578 1.813 -8.375 -79A H10 H H 0 28.270 1.384 -7.026 -79A H11 H H 0 25.003 -1.426 -7.841 -79A H12 H H 0 23.106 -1.684 -9.154 +79A N1 N1 N NSP 0 4.867 3.368 2.038 +79A C17 C1 C CSP 0 4.659 2.546 1.272 +79A C6 C2 C CR6 0 4.395 1.508 0.307 +79A C7 C3 C CR16 0 3.148 0.896 0.268 +79A C8 C4 C CR6 0 2.867 -0.069 -0.691 +79A C9 C5 C CR16 0 3.874 -0.507 -1.536 +79A C10 C6 C CR6 0 5.097 0.113 -1.485 +79A F1 F1 F F 0 6.062 -0.286 -2.356 +79A C5 C7 C CR16 0 5.382 1.102 -0.582 +79A O1 O1 O O 0 1.665 -0.785 -0.795 +79A C1 C8 C CR6 0 0.387 -0.297 -0.455 +79A C14 C9 C CR56 0 -0.563 -1.253 -0.099 +79A C15 C10 C CH2 0 -0.371 -2.734 0.105 +79A C11 C11 C CT 0 -1.806 -3.261 0.141 +79A F3 F2 F F 0 -1.942 -4.339 0.954 +79A F2 F3 F F 0 -2.245 -3.635 -1.086 +79A C13 C12 C CR56 0 -1.867 -0.876 0.223 +79A C12 C13 C CH1 0 -2.661 -2.089 0.646 +79A O4 O2 O OH1 0 -2.866 -2.105 2.065 +79A C4 C14 C CR6 0 -2.268 0.464 0.122 +79A S1 S1 S S3 0 -3.941 0.923 0.519 +79A C16 C15 C CH3 0 -4.105 2.659 0.314 +79A O3 O3 O O 0 -4.807 0.301 -0.440 +79A O2 O4 O O 0 -4.160 0.642 1.907 +79A C3 C16 C CR16 0 -1.318 1.401 -0.298 +79A C2 C17 C CR16 0 -0.026 1.018 -0.611 +79A H1 H1 H H 0 2.474 1.176 0.865 +79A H2 H2 H H 0 3.702 -1.171 -2.176 +79A H3 H3 H H 0 6.237 1.498 -0.568 +79A H4 H4 H H 0 0.135 -3.132 -0.636 +79A H5 H5 H H 0 0.098 -2.919 0.947 +79A H6 H6 H H 0 -3.550 -2.100 0.181 +79A H7 H7 H H 0 -3.362 -1.460 2.281 +79A H8 H8 H H 0 -3.931 2.891 -0.610 +79A H9 H9 H H 0 -3.471 3.112 0.889 +79A H10 H10 H H 0 -5.005 2.926 0.551 +79A H11 H11 H H 0 -1.552 2.306 -0.378 +79A H12 H12 H H 0 0.597 1.671 -0.883 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +79A N1 N(CC[6a]) +79A C17 C(C[6a]C[6a]2)(N) +79A C6 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|F<1>,1|O<2>} +79A C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +79A C8 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<2>,1|C<3>,1|F<1>} +79A C9 C[6a](C[6a]C[6a]F)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +79A C10 C[6a](C[6a]C[6a]H)2(F){1|C<2>,1|C<3>,1|O<2>} +79A F1 F(C[6a]C[6a]2) +79A C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<3>,2|H<1>} +79A O1 O(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2) +79A C1 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(OC[6a]){1|C<3>,2|C<4>,3|H<1>} +79A C14 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]O)(C[5]C[5]HH){1|C<3>,1|O<2>,1|S<4>,2|F<1>,2|H<1>} +79A C15 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]FF)(H)2{1|H<1>,2|C<3>,2|O<2>} +79A C11 C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(F)2{2|C<3>} +79A F3 F(C[5]C[5]2F) +79A F2 F(C[5]C[5]2F) +79A C13 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]S)(C[5]C[5]HO){1|C<3>,1|O<2>,2|F<1>,3|H<1>} +79A C12 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]FF)(OH)(H){1|S<4>,2|C<3>,2|H<1>} +79A O4 O(C[5]C[5,6a]C[5]H)(H) +79A C4 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(SCOO){1|C<3>,1|O<2>,2|C<4>,2|H<1>} +79A S1 S(C[6a]C[5,6a]C[6a])(CH3)(O)2 +79A C16 C(SC[6a]OO)(H)3 +79A O3 O(SC[6a]CO) +79A O2 O(SC[6a]CO) +79A C3 C[6a](C[6a]C[5,6a]S)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|O<2>} +79A C2 C[6a](C[6a]C[5,6a]O)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|S<4>} +79A H1 H(C[6a]C[6a]2) +79A H2 H(C[6a]C[6a]2) +79A H3 H(C[6a]C[6a]2) +79A H4 H(C[5]C[5,6a]C[5]H) +79A H5 H(C[5]C[5,6a]C[5]H) +79A H6 H(C[5]C[5,6a]C[5]O) +79A H7 H(OC[5]) +79A H8 H(CHHS) +79A H9 H(CHHS) +79A H10 H(CHHS) +79A H11 H(C[6a]C[6a]2) +79A H12 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -79A C11 F3 SINGLE n 1.340 0.0172 1.340 0.0172 -79A C11 F2 SINGLE n 1.340 0.0172 1.340 0.0172 -79A C15 C11 SINGLE n 1.535 0.0130 1.535 0.0130 -79A C11 C12 SINGLE n 1.534 0.0100 1.534 0.0100 -79A C14 C15 SINGLE n 1.505 0.0100 1.505 0.0100 -79A C8 O1 SINGLE n 1.391 0.0114 1.391 0.0114 -79A O1 C1 SINGLE n 1.391 0.0127 1.391 0.0127 -79A C12 O4 SINGLE n 1.420 0.0200 1.420 0.0200 -79A C13 C12 SINGLE n 1.506 0.0100 1.506 0.0100 -79A C8 C9 DOUBLE y 1.383 0.0100 1.383 0.0100 -79A C9 C10 SINGLE y 1.375 0.0100 1.375 0.0100 -79A C1 C14 SINGLE y 1.389 0.0134 1.389 0.0134 -79A C14 C13 DOUBLE y 1.389 0.0100 1.389 0.0100 -79A C7 C8 SINGLE y 1.385 0.0100 1.385 0.0100 -79A C10 F1 SINGLE n 1.361 0.0100 1.361 0.0100 -79A C10 C5 DOUBLE y 1.361 0.0108 1.361 0.0108 -79A C1 C2 DOUBLE y 1.382 0.0100 1.382 0.0100 -79A C13 C4 SINGLE y 1.394 0.0114 1.394 0.0114 -79A C6 C7 DOUBLE y 1.393 0.0100 1.393 0.0100 -79A C6 C5 SINGLE y 1.389 0.0159 1.389 0.0159 -79A C17 C6 SINGLE n 1.441 0.0104 1.441 0.0104 -79A C3 C2 SINGLE y 1.392 0.0105 1.392 0.0105 -79A S1 O2 DOUBLE n 1.434 0.0100 1.434 0.0100 -79A C4 C3 DOUBLE y 1.391 0.0103 1.391 0.0103 -79A C4 S1 SINGLE n 1.766 0.0100 1.766 0.0100 -79A N1 C17 TRIPLE n 1.149 0.0200 1.149 0.0200 -79A S1 C16 SINGLE n 1.755 0.0180 1.755 0.0180 -79A S1 O3 DOUBLE n 1.434 0.0100 1.434 0.0100 -79A C7 H1 SINGLE n 1.082 0.0130 0.940 0.0117 -79A C9 H2 SINGLE n 1.082 0.0130 0.940 0.0106 -79A C5 H3 SINGLE n 1.082 0.0130 0.944 0.0200 -79A C15 H4 SINGLE n 1.089 0.0100 0.982 0.0165 -79A C15 H5 SINGLE n 1.089 0.0100 0.982 0.0165 -79A C12 H6 SINGLE n 1.089 0.0100 0.993 0.0169 -79A O4 H7 SINGLE n 0.970 0.0120 0.844 0.0200 -79A C16 H8 SINGLE n 1.089 0.0100 0.965 0.0106 -79A C16 H9 SINGLE n 1.089 0.0100 0.965 0.0106 -79A C16 H10 SINGLE n 1.089 0.0100 0.965 0.0106 -79A C3 H11 SINGLE n 1.082 0.0130 0.934 0.0100 -79A C2 H12 SINGLE n 1.082 0.0130 0.946 0.0163 +79A C11 F3 SINGLE n 1.354 0.0200 1.354 0.0200 +79A C11 F2 SINGLE n 1.354 0.0200 1.354 0.0200 +79A C15 C11 SINGLE n 1.533 0.0163 1.533 0.0163 +79A C11 C12 SINGLE n 1.534 0.0100 1.534 0.0100 +79A C14 C15 SINGLE n 1.508 0.0100 1.508 0.0100 +79A C8 O1 SINGLE n 1.395 0.0100 1.395 0.0100 +79A O1 C1 SINGLE n 1.392 0.0157 1.392 0.0157 +79A C12 O4 SINGLE n 1.433 0.0100 1.433 0.0100 +79A C13 C12 SINGLE n 1.508 0.0100 1.508 0.0100 +79A C8 C9 DOUBLE y 1.384 0.0100 1.384 0.0100 +79A C9 C10 SINGLE y 1.372 0.0100 1.372 0.0100 +79A C1 C14 SINGLE y 1.396 0.0145 1.396 0.0145 +79A C14 C13 DOUBLE y 1.394 0.0150 1.394 0.0150 +79A C7 C8 SINGLE y 1.384 0.0100 1.384 0.0100 +79A C10 F1 SINGLE n 1.360 0.0122 1.360 0.0122 +79A C10 C5 DOUBLE y 1.372 0.0142 1.372 0.0142 +79A C1 C2 DOUBLE y 1.384 0.0100 1.384 0.0100 +79A C13 C4 SINGLE y 1.400 0.0105 1.400 0.0105 +79A C6 C7 DOUBLE y 1.391 0.0115 1.391 0.0115 +79A C6 C5 SINGLE y 1.390 0.0100 1.390 0.0100 +79A C17 C6 SINGLE n 1.441 0.0105 1.441 0.0105 +79A C3 C2 SINGLE y 1.383 0.0100 1.383 0.0100 +79A S1 O2 DOUBLE n 1.434 0.0100 1.434 0.0100 +79A C4 C3 DOUBLE y 1.393 0.0114 1.393 0.0114 +79A C4 S1 SINGLE n 1.769 0.0108 1.769 0.0108 +79A N1 C17 TRIPLE n 1.143 0.0104 1.143 0.0104 +79A S1 C16 SINGLE n 1.753 0.0100 1.753 0.0100 +79A S1 O3 DOUBLE n 1.434 0.0100 1.434 0.0100 +79A C7 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +79A C9 H2 SINGLE n 1.085 0.0150 0.938 0.0100 +79A C5 H3 SINGLE n 1.085 0.0150 0.942 0.0200 +79A C15 H4 SINGLE n 1.092 0.0100 0.981 0.0200 +79A C15 H5 SINGLE n 1.092 0.0100 0.981 0.0200 +79A C12 H6 SINGLE n 1.092 0.0100 1.003 0.0170 +79A O4 H7 SINGLE n 0.972 0.0180 0.841 0.0200 +79A C16 H8 SINGLE n 1.092 0.0100 0.968 0.0130 +79A C16 H9 SINGLE n 1.092 0.0100 0.968 0.0130 +79A C16 H10 SINGLE n 1.092 0.0100 0.968 0.0130 +79A C3 H11 SINGLE n 1.085 0.0150 0.943 0.0169 +79A C2 H12 SINGLE n 1.085 0.0150 0.944 0.0136 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -116,75 +160,76 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -79A C6 C17 N1 177.968 1.50 -79A C7 C6 C5 119.290 1.50 -79A C7 C6 C17 119.814 1.50 -79A C5 C6 C17 120.896 1.56 -79A C8 C7 C6 120.056 1.50 -79A C8 C7 H1 119.842 1.50 -79A C6 C7 H1 120.101 1.50 -79A O1 C8 C9 119.927 3.00 -79A O1 C8 C7 119.927 3.00 -79A C9 C8 C7 120.146 1.50 -79A C8 C9 C10 118.169 1.50 -79A C8 C9 H2 120.823 1.50 -79A C10 C9 H2 121.007 1.50 -79A C9 C10 F1 118.475 1.50 -79A C9 C10 C5 122.316 1.50 -79A F1 C10 C5 119.208 1.50 -79A C10 C5 C6 120.022 1.50 -79A C10 C5 H3 119.824 1.50 -79A C6 C5 H3 120.154 1.50 -79A C8 O1 C1 118.460 2.55 -79A O1 C1 C14 119.488 3.00 -79A O1 C1 C2 121.154 2.15 -79A C14 C1 C2 119.358 1.50 -79A C15 C14 C1 128.623 1.99 -79A C15 C14 C13 110.708 1.50 -79A C1 C14 C13 120.669 1.50 -79A C11 C15 C14 103.542 1.50 -79A C11 C15 H4 111.107 1.50 -79A C11 C15 H5 111.107 1.50 -79A C14 C15 H4 111.158 1.50 -79A C14 C15 H5 111.158 1.50 -79A H4 C15 H5 108.769 1.50 -79A F3 C11 F2 106.983 1.50 -79A F3 C11 C15 111.272 2.12 -79A F3 C11 C12 109.442 2.45 -79A F2 C11 C15 111.272 2.12 -79A F2 C11 C12 109.442 2.45 -79A C15 C11 C12 104.443 2.26 -79A C12 C13 C14 110.086 1.50 -79A C12 C13 C4 129.184 2.17 -79A C14 C13 C4 120.731 1.50 -79A C11 C12 O4 112.324 1.94 -79A C11 C12 C13 102.374 1.50 -79A C11 C12 H6 109.581 1.50 -79A O4 C12 C13 112.022 1.57 -79A O4 C12 H6 109.436 1.50 -79A C13 C12 H6 110.528 1.69 -79A C12 O4 H7 109.349 2.27 -79A C13 C4 C3 118.391 1.50 -79A C13 C4 S1 121.701 2.15 -79A C3 C4 S1 119.908 1.50 -79A O2 S1 C4 108.278 1.50 -79A O2 S1 C16 108.475 1.50 -79A O2 S1 O3 118.604 1.50 -79A C4 S1 C16 104.543 1.50 -79A C4 S1 O3 108.278 1.50 -79A C16 S1 O3 108.475 1.50 -79A S1 C16 H8 109.391 1.50 -79A S1 C16 H9 109.391 1.50 -79A S1 C16 H10 109.391 1.50 -79A H8 C16 H9 109.535 1.86 -79A H8 C16 H10 109.535 1.86 -79A H9 C16 H10 109.535 1.86 -79A C2 C3 C4 120.476 1.50 -79A C2 C3 H11 119.972 1.50 -79A C4 C3 H11 119.552 1.50 -79A C1 C2 C3 120.376 1.50 -79A C1 C2 H12 119.704 1.50 -79A C3 C2 H12 119.920 1.50 +79A C6 C17 N1 180.000 3.00 +79A C7 C6 C5 119.438 1.50 +79A C7 C6 C17 120.013 1.50 +79A C5 C6 C17 120.549 1.50 +79A C8 C7 C6 120.035 1.50 +79A C8 C7 H1 119.936 1.50 +79A C6 C7 H1 120.028 1.50 +79A O1 C8 C9 119.865 3.00 +79A O1 C8 C7 119.865 3.00 +79A C9 C8 C7 120.270 1.50 +79A C8 C9 C10 118.495 1.50 +79A C8 C9 H2 120.731 1.50 +79A C10 C9 H2 120.774 1.50 +79A C9 C10 F1 118.467 1.50 +79A C9 C10 C5 122.474 1.50 +79A F1 C10 C5 119.060 1.50 +79A C10 C5 C6 119.288 1.50 +79A C10 C5 H3 120.019 1.50 +79A C6 C5 H3 120.693 1.50 +79A C8 O1 C1 118.668 1.81 +79A O1 C1 C14 118.090 3.00 +79A O1 C1 C2 122.775 1.50 +79A C14 C1 C2 119.135 1.50 +79A C15 C14 C1 128.694 3.00 +79A C15 C14 C13 110.621 1.50 +79A C1 C14 C13 120.690 1.50 +79A C11 C15 C14 103.395 2.01 +79A C11 C15 H4 111.122 1.50 +79A C11 C15 H5 111.122 1.50 +79A C14 C15 H4 111.091 1.50 +79A C14 C15 H5 111.091 1.50 +79A H4 C15 H5 108.848 1.50 +79A F3 C11 F2 106.755 2.44 +79A F3 C11 C15 111.332 3.00 +79A F3 C11 C12 108.996 3.00 +79A F2 C11 C15 111.332 3.00 +79A F2 C11 C12 108.996 3.00 +79A C15 C11 C12 104.595 3.00 +79A C12 C13 C14 109.818 1.50 +79A C12 C13 C4 129.403 3.00 +79A C14 C13 C4 120.779 1.50 +79A C11 C12 O4 112.932 2.06 +79A C11 C12 C13 102.470 1.50 +79A C11 C12 H6 109.650 2.07 +79A O4 C12 C13 111.790 3.00 +79A O4 C12 H6 109.465 1.50 +79A C13 C12 H6 110.300 2.24 +79A C12 O4 H7 108.932 3.00 +79A C13 C4 C3 118.480 1.50 +79A C13 C4 S1 122.295 2.83 +79A C3 C4 S1 119.225 1.50 +79A O2 S1 C4 108.317 1.50 +79A O2 S1 C16 108.478 1.50 +79A O2 S1 O3 118.586 1.50 +79A C4 S1 C16 104.507 1.50 +79A C4 S1 O3 108.317 1.50 +79A C16 S1 O3 108.478 1.50 +79A S1 C16 H8 109.309 1.50 +79A S1 C16 H9 109.309 1.50 +79A S1 C16 H10 109.309 1.50 +79A H8 C16 H9 109.616 2.70 +79A H8 C16 H10 109.616 2.70 +79A H9 C16 H10 109.616 2.70 +79A C2 C3 C4 120.499 1.50 +79A C2 C3 H11 119.876 1.50 +79A C4 C3 H11 119.616 1.50 +79A C1 C2 C3 120.424 1.50 +79A C1 C2 H12 119.554 1.50 +79A C3 C2 H12 120.022 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -195,28 +240,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -79A const_24 O1 C1 C14 C15 0.000 10.0 2 -79A const_43 O1 C1 C2 C3 180.000 10.0 2 -79A sp2_sp3_4 C1 C14 C15 C11 180.000 10.0 6 -79A const_25 C12 C13 C14 C15 0.000 10.0 2 -79A sp3_sp3_4 F3 C11 C15 C14 180.000 10.0 3 -79A sp3_sp3_17 F3 C11 C12 O4 -60.000 10.0 3 -79A sp2_sp3_8 C14 C13 C12 O4 120.000 10.0 6 -79A const_32 C12 C13 C4 S1 0.000 10.0 2 -79A sp3_sp3_19 C11 C12 O4 H7 180.000 10.0 3 -79A sp2_sp3_14 C13 C4 S1 O2 -90.000 10.0 6 -79A const_34 C2 C3 C4 S1 180.000 10.0 2 -79A other_tor_1 N1 C17 C6 C7 90.000 10.0 1 -79A sp3_sp3_22 H8 C16 S1 O2 180.000 10.0 3 -79A const_37 C1 C2 C3 C4 0.000 10.0 2 -79A const_sp2_sp2_3 C17 C6 C7 C8 180.000 5.0 2 -79A const_46 C10 C5 C6 C17 180.000 10.0 2 -79A const_sp2_sp2_6 C6 C7 C8 O1 180.000 5.0 2 -79A const_11 O1 C8 C9 C10 180.000 10.0 2 -79A sp2_sp2_1 C9 C8 O1 C1 180.000 5.0 2 -79A const_15 F1 C10 C9 C8 180.000 10.0 2 -79A const_19 F1 C10 C5 C6 180.000 10.0 2 -79A sp2_sp2_3 C14 C1 O1 C8 180.000 5.0 2 +79A const_0 O1 C1 C14 C15 0.000 0.0 1 +79A const_1 O1 C1 C2 C3 180.000 0.0 1 +79A sp2_sp3_1 C1 C14 C15 C11 180.000 20.0 6 +79A const_2 C12 C13 C14 C15 0.000 0.0 1 +79A sp3_sp3_1 F3 C11 C15 C14 180.000 10.0 3 +79A sp3_sp3_2 F3 C11 C12 O4 -60.000 10.0 3 +79A sp2_sp3_2 C14 C13 C12 O4 120.000 20.0 6 +79A const_3 C12 C13 C4 S1 0.000 0.0 1 +79A sp3_sp3_3 C11 C12 O4 H7 180.000 10.0 3 +79A sp2_sp3_3 C13 C4 S1 O2 -90.000 20.0 6 +79A const_4 C2 C3 C4 S1 180.000 0.0 1 +79A sp3_sp3_4 H8 C16 S1 O2 180.000 10.0 3 +79A const_5 C1 C2 C3 C4 0.000 0.0 1 +79A const_6 C17 C6 C7 C8 180.000 0.0 1 +79A const_7 C10 C5 C6 C17 180.000 0.0 1 +79A const_8 C6 C7 C8 O1 180.000 0.0 1 +79A const_9 O1 C8 C9 C10 180.000 0.0 1 +79A sp2_sp2_1 C9 C8 O1 C1 180.000 5.0 2 +79A const_10 F1 C10 C9 C8 180.000 0.0 1 +79A const_11 F1 C10 C5 C6 180.000 0.0 1 +79A sp2_sp2_2 C14 C1 O1 C8 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -225,57 +270,83 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -79A chir_1 C11 F3 F2 C12 both -79A chir_2 C12 O4 C11 C13 positive -79A chir_3 S1 O2 O3 C4 both +79A chir_1 C12 O4 C11 C13 positive +79A chir_2 C11 F3 F2 C12 both +79A chir_3 S1 O2 O3 C4 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -79A plan-1 C1 0.020 -79A plan-1 C12 0.020 -79A plan-1 C13 0.020 -79A plan-1 C14 0.020 -79A plan-1 C15 0.020 -79A plan-1 C2 0.020 -79A plan-1 C3 0.020 -79A plan-1 C4 0.020 -79A plan-1 H11 0.020 -79A plan-1 H12 0.020 -79A plan-1 O1 0.020 -79A plan-1 S1 0.020 -79A plan-2 C10 0.020 -79A plan-2 C17 0.020 -79A plan-2 C5 0.020 -79A plan-2 C6 0.020 -79A plan-2 C7 0.020 -79A plan-2 C8 0.020 -79A plan-2 C9 0.020 -79A plan-2 F1 0.020 -79A plan-2 H1 0.020 -79A plan-2 H2 0.020 -79A plan-2 H3 0.020 -79A plan-2 O1 0.020 +79A plan-1 C1 0.020 +79A plan-1 C12 0.020 +79A plan-1 C13 0.020 +79A plan-1 C14 0.020 +79A plan-1 C15 0.020 +79A plan-1 C2 0.020 +79A plan-1 C3 0.020 +79A plan-1 C4 0.020 +79A plan-1 H11 0.020 +79A plan-1 H12 0.020 +79A plan-1 O1 0.020 +79A plan-1 S1 0.020 +79A plan-2 C10 0.020 +79A plan-2 C17 0.020 +79A plan-2 C5 0.020 +79A plan-2 C6 0.020 +79A plan-2 C7 0.020 +79A plan-2 C8 0.020 +79A plan-2 C9 0.020 +79A plan-2 F1 0.020 +79A plan-2 H1 0.020 +79A plan-2 H2 0.020 +79A plan-2 H3 0.020 +79A plan-2 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +79A ring-1 C1 YES +79A ring-1 C14 YES +79A ring-1 C13 YES +79A ring-1 C4 YES +79A ring-1 C3 YES +79A ring-1 C2 YES +79A ring-2 C14 NO +79A ring-2 C15 NO +79A ring-2 C11 NO +79A ring-2 C13 NO +79A ring-2 C12 NO +79A ring-3 C6 YES +79A ring-3 C7 YES +79A ring-3 C8 YES +79A ring-3 C9 YES +79A ring-3 C10 YES +79A ring-3 C5 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -79A SMILES ACDLabs 12.01 N#Cc1cc(cc(c1)F)Oc2ccc(c3c2CC(C3O)(F)F)S(C)(=O)=O -79A InChI InChI 1.03 InChI=1S/C17H12F3NO4S/c1-26(23,24)14-3-2-13(12-7-17(19,20)16(22)15(12)14)25-11-5-9(8-21)4-10(18)6-11/h2-6,16,22H,7H2,1H3/t16-/m0/s1 -79A InChIKey InChI 1.03 ONBSHRSJOPSEGS-INIZCTEOSA-N -79A SMILES_CANONICAL CACTVS 3.385 C[S](=O)(=O)c1ccc(Oc2cc(F)cc(c2)C#N)c3CC(F)(F)[C@@H](O)c13 -79A SMILES CACTVS 3.385 C[S](=O)(=O)c1ccc(Oc2cc(F)cc(c2)C#N)c3CC(F)(F)[CH](O)c13 -79A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CS(=O)(=O)c1ccc(c2c1[C@@H](C(C2)(F)F)O)Oc3cc(cc(c3)F)C#N -79A SMILES "OpenEye OEToolkits" 2.0.6 CS(=O)(=O)c1ccc(c2c1C(C(C2)(F)F)O)Oc3cc(cc(c3)F)C#N +79A SMILES ACDLabs 12.01 "N#Cc1cc(cc(c1)F)Oc2ccc(c3c2CC(C3O)(F)F)S(C)(=O)=O" +79A InChI InChI 1.03 "InChI=1S/C17H12F3NO4S/c1-26(23,24)14-3-2-13(12-7-17(19,20)16(22)15(12)14)25-11-5-9(8-21)4-10(18)6-11/h2-6,16,22H,7H2,1H3/t16-/m0/s1" +79A InChIKey InChI 1.03 ONBSHRSJOPSEGS-INIZCTEOSA-N +79A SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)c1ccc(Oc2cc(F)cc(c2)C#N)c3CC(F)(F)[C@@H](O)c13" +79A SMILES CACTVS 3.385 "C[S](=O)(=O)c1ccc(Oc2cc(F)cc(c2)C#N)c3CC(F)(F)[CH](O)c13" +79A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)c1ccc(c2c1[C@@H](C(C2)(F)F)O)Oc3cc(cc(c3)F)C#N" +79A SMILES "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)c1ccc(c2c1C(C(C2)(F)F)O)Oc3cc(cc(c3)F)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -79A acedrg 243 "dictionary generator" -79A acedrg_database 11 "data source" -79A rdkit 2017.03.2 "Chemoinformatics tool" -79A refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +79A acedrg 326 "dictionary generator" +79A acedrg_database 12 "data source" +79A rdkit 2023.03.3 "Chemoinformatics tool" +79A servalcat 0.4.120 'optimization tool' diff --git a/7/79B.cif b/7/79B.cif index 66ad4191b..6a58f883b 100644 --- a/7/79B.cif +++ b/7/79B.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,177 +7,256 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -79B 79B "11-[(2~{R})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid" NON-POLYMER 72 39 . -# +79B 79B "11-[(2~{R})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid" NON-POLYMER 72 39 . + data_comp_79B -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -79B C2 C C 0 3.493 -28.330 -25.735 -79B C3 C CH2 0 2.729 -27.049 -25.443 -79B C4 C CH2 0 2.848 -26.538 -24.032 -79B C5 C CH2 0 1.821 -27.136 -23.078 -79B C6 C CH2 0 2.140 -28.535 -22.605 -79B C7 C CH2 0 1.290 -29.010 -21.452 -79B C8 C CH2 0 1.575 -30.429 -21.023 -79B C11 C CSP 0 0.740 -33.422 -20.540 -79B C12 C CSP 0 0.568 -34.211 -21.414 -79B C15 C CR16 0 -0.487 -37.308 -23.272 -79B C16 C CR56 0 -0.250 -36.899 -24.583 -79B C17 C CH2 0 -0.468 -37.675 -25.856 -79B C18 C CH1 0 0.013 -36.733 -26.978 -79B C19 C CH2 0 0.427 -35.400 -26.324 -79B C21 C CR16 0 0.519 -34.738 -23.809 -79B N22 N NH1 0 -1.024 -36.504 -28.025 -79B C23 C CR6 0 -0.893 -36.786 -29.329 -79B C27 C CR66 0 -1.749 -37.391 -31.529 -79B C30 C CR16 0 -4.382 -37.550 -30.575 -79B C31 C CR16 0 -3.382 -37.216 -29.707 -79B C32 C CR66 0 -2.034 -37.125 -30.156 -79B C33 C CR6 0 1.897 -36.922 -31.730 -79B C34 C CR16 0 2.160 -36.913 -33.096 -79B C35 C CR16 0 3.459 -36.845 -33.550 -79B C36 C CR16 0 4.490 -36.786 -32.633 -79B C38 C CR16 0 3.016 -36.861 -30.877 -79B O1 O O 0 4.739 -28.299 -25.681 -79B C9 C CH2 0 0.575 -30.995 -20.030 -79B C10 C CH2 0 0.935 -32.386 -19.517 -79B C13 C CR6 0 0.290 -35.129 -22.487 -79B C20 C CR56 0 0.249 -35.624 -24.845 -79B C14 C CR16 0 -0.215 -36.416 -22.216 -79B C29 C CR16 0 -4.093 -37.811 -31.927 -79B C28 C CR16 0 -2.811 -37.734 -32.396 -79B N26 N NRD6 0 -0.475 -37.325 -32.033 -79B C25 C CR6 0 0.503 -36.999 -31.202 -79B N24 N NRD6 0 0.324 -36.721 -29.872 -79B N37 N NRD6 0 4.297 -36.793 -31.307 -79B O2 O OC -1 2.840 -29.355 -26.015 -79B H2 H H 0 1.783 -27.201 -25.651 -79B H3 H H 0 3.054 -26.354 -26.054 -79B H4 H H 0 2.741 -25.564 -24.035 -79B H5 H H 0 3.746 -26.735 -23.691 -79B H6 H H 0 0.945 -27.145 -23.518 -79B H7 H H 0 1.749 -26.552 -22.293 -79B H8 H H 0 3.082 -28.569 -22.336 -79B H9 H H 0 2.022 -29.155 -23.356 -79B H10 H H 0 0.345 -28.942 -21.708 -79B H11 H H 0 1.436 -28.414 -20.687 -79B H12 H H 0 2.469 -30.462 -20.621 -79B H13 H H 0 1.586 -31.000 -21.820 -79B H14 H H 0 -0.825 -38.172 -23.096 -79B H15 H H 0 0.052 -38.508 -25.852 -79B H16 H H 0 -1.417 -37.901 -25.971 -79B H17 H H 0 0.818 -37.137 -27.389 -79B H18 H H 0 -0.143 -34.664 -26.636 -79B H19 H H 0 1.360 -35.182 -26.535 -79B H20 H H 0 0.857 -33.878 -24.005 -79B H21 H H 0 -1.764 -36.122 -27.770 -79B H22 H H 0 -5.272 -37.607 -30.267 -79B H23 H H 0 -3.589 -37.043 -28.799 -79B H24 H H 0 1.452 -36.953 -33.717 -79B H25 H H 0 3.641 -36.838 -34.474 -79B H26 H H 0 5.375 -36.740 -32.953 -79B H27 H H 0 2.871 -36.867 -29.945 -79B H28 H H 0 -0.306 -31.035 -20.457 -79B H29 H H 0 0.510 -30.385 -19.266 -79B H30 H H 0 1.876 -32.397 -19.233 -79B H31 H H 0 0.376 -32.602 -18.738 -79B H32 H H 0 -0.375 -36.689 -21.313 -79B H33 H H 0 -4.791 -38.042 -32.518 -79B H34 H H 0 -2.630 -37.912 -33.304 +79B C2 C1 C C 0 3.536 -31.269 -27.144 +79B C3 C2 C CH2 0 3.708 -29.765 -27.269 +79B C4 C3 C CH2 0 4.364 -29.071 -26.074 +79B C5 C4 C CH2 0 3.491 -28.925 -24.811 +79B C6 C5 C CH2 0 3.651 -30.001 -23.737 +79B C7 C6 C CH2 0 2.696 -29.908 -22.548 +79B C8 C7 C CH2 0 2.868 -30.980 -21.472 +79B C11 C8 C CSP 0 1.108 -33.440 -20.409 +79B C12 C9 C CSP 0 0.664 -34.277 -21.132 +79B C15 C10 C CR16 0 -0.545 -37.478 -22.641 +79B C16 C11 C CR56 0 -0.811 -37.059 -23.939 +79B C17 C12 C CH2 0 -1.333 -37.845 -25.111 +79B C18 C13 C CH1 0 -0.968 -36.962 -26.326 +79B C19 C14 C CH2 0 -0.955 -35.529 -25.750 +79B C21 C15 C CR16 0 -0.112 -34.816 -23.396 +79B N22 N1 N NH1 0 -1.842 -37.090 -27.484 +79B C23 C16 C CR6 0 -1.689 -36.540 -28.729 +79B C27 C17 C CR66 0 -2.391 -36.031 -31.006 +79B C30 C18 C CR16 0 -4.821 -37.378 -30.696 +79B C31 C19 C CR16 0 -3.943 -37.334 -29.644 +79B C32 C20 C CR66 0 -2.699 -36.659 -29.771 +79B C33 C21 C CR6 0 0.925 -34.581 -30.400 +79B C34 C22 C CR16 0 1.210 -33.903 -31.578 +79B C35 C23 C CR16 0 2.396 -33.237 -31.731 +79B C36 C24 C CR16 0 3.302 -33.252 -30.703 +79B C38 C25 C CR16 0 1.914 -34.537 -29.413 +79B O1 O1 O O 0 4.518 -31.998 -27.399 +79B C9 C26 C CH2 0 1.773 -31.044 -20.392 +79B C10 C27 C CH2 0 1.680 -32.358 -19.604 +79B C13 C28 C CR6 0 0.157 -35.226 -22.087 +79B C20 C29 C CR56 0 -0.596 -35.738 -24.308 +79B C14 C30 C CR16 0 -0.062 -36.560 -21.724 +79B C29 C31 C CR16 0 -4.504 -36.757 -31.909 +79B C28 C32 C CR16 0 -3.321 -36.098 -32.067 +79B N26 N2 N N20 0 -1.212 -35.356 -31.210 +79B C25 C33 C CR6 0 -0.365 -35.317 -30.203 +79B N24 N3 N N20 0 -0.559 -35.879 -28.983 +79B N37 N4 N N20 0 3.088 -33.887 -29.548 +79B O2 O2 O OC -1 2.422 -31.710 -26.792 +79B H2 H2 H H 0 2.824 -29.365 -27.422 +79B H3 H3 H H 0 4.248 -29.584 -28.068 +79B H4 H4 H H 0 4.645 -28.173 -26.353 +79B H5 H5 H H 0 5.182 -29.561 -25.837 +79B H6 H6 H H 0 2.546 -28.896 -25.082 +79B H7 H7 H H 0 3.693 -28.055 -24.402 +79B H8 H8 H H 0 4.573 -29.963 -23.400 +79B H9 H9 H H 0 3.533 -30.881 -24.161 +79B H10 H10 H H 0 1.775 -29.953 -22.888 +79B H11 H11 H H 0 2.808 -29.028 -22.127 +79B H12 H12 H H 0 3.730 -30.832 -21.027 +79B H13 H13 H H 0 2.921 -31.856 -21.916 +79B H14 H14 H H 0 -0.693 -38.377 -22.391 +79B H15 H15 H H 0 -0.896 -38.723 -25.170 +79B H16 H16 H H 0 -2.305 -37.972 -25.045 +79B H17 H17 H H 0 -0.047 -37.189 -26.597 +79B H18 H18 H H 0 -1.837 -35.107 -25.837 +79B H19 H19 H H 0 -0.284 -34.974 -26.205 +79B H20 H20 H H 0 0.030 -33.924 -23.657 +79B H21 H21 H H 0 -2.536 -37.591 -27.359 +79B H22 H22 H H 0 -5.644 -37.831 -30.602 +79B H23 H23 H H 0 -4.172 -37.756 -28.837 +79B H24 H24 H H 0 0.583 -33.894 -32.280 +79B H25 H25 H H 0 2.586 -32.777 -32.530 +79B H26 H26 H H 0 4.117 -32.793 -30.814 +79B H27 H27 H H 0 1.761 -34.985 -28.599 +79B H28 H28 H H 0 0.903 -30.879 -20.817 +79B H29 H29 H H 0 1.926 -30.311 -19.756 +79B H30 H30 H H 0 2.572 -32.619 -19.293 +79B H31 H31 H H 0 1.121 -32.222 -18.812 +79B H32 H32 H H 0 0.121 -36.840 -20.840 +79B H33 H33 H H 0 -5.116 -36.794 -32.627 +79B H34 H34 H H 0 -3.118 -35.682 -32.890 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +79B C2 C(CCHH)(O)2 +79B C3 C(CCHH)(COO)(H)2 +79B C4 C(CCHH)2(H)2 +79B C5 C(CCHH)2(H)2 +79B C6 C(CCHH)2(H)2 +79B C7 C(CCHH)2(H)2 +79B C8 C(CCHH)2(H)2 +79B C11 C(CC[6a])(CCHH) +79B C12 C(C[6a]C[6a]2)(CC) +79B C15 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,2|C<4>,2|H<1>} +79B C16 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HH){1|C<3>,1|N<3>,5|H<1>} +79B C17 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(H)2{2|C<3>,3|H<1>} +79B C18 C[5](C[5]C[5,6a]HH)2(NC[6a]H)(H){2|C<3>} +79B C19 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(H)2{2|C<3>,3|H<1>} +79B C21 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(H){1|C<3>,2|C<4>,3|H<1>} +79B N22 N(C[6a]C[6a,6a]N[6a])(C[5]C[5]2H)(H) +79B C23 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(NC[5]H){1|H<1>,1|N<2>,3|C<3>} +79B C27 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,1|N<3>,2|C<3>,2|H<1>} +79B C30 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +79B C31 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|N<2>} +79B C32 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]N){2|C<3>,2|H<1>} +79B C33 C[6a](C[6a]C[6a]H)(C[6a]N[6a]2)(C[6a]N[6a]H){1|H<1>,3|C<3>} +79B C34 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|N<2>} +79B C35 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){2|C<3>} +79B C36 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +79B C38 C[6a](C[6a]C[6a]2)(N[6a]C[6a])(H){1|C<3>,2|H<1>,2|N<2>} +79B O1 O(CCO) +79B C9 C(CCHH)2(H)2 +79B C10 C(CCHH)(CC)(H)2 +79B C13 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC){1|C<3>,1|C<4>,1|H<1>} +79B C20 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HH){1|C<2>,1|C<3>,1|N<3>,4|H<1>} +79B C14 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|H<1>} +79B C29 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +79B C28 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +79B N26 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a]){1|H<1>,5|C<3>} +79B C25 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(N[6a]C[6a]){1|N<2>,1|N<3>,2|H<1>,3|C<3>} +79B N24 N[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]N){4|C<3>} +79B N37 N[6a](C[6a]C[6a]H)2{1|H<1>,2|C<3>} +79B O2 O(CCO) +79B H2 H(CCCH) +79B H3 H(CCCH) +79B H4 H(CCCH) +79B H5 H(CCCH) +79B H6 H(CCCH) +79B H7 H(CCCH) +79B H8 H(CCCH) +79B H9 H(CCCH) +79B H10 H(CCCH) +79B H11 H(CCCH) +79B H12 H(CCCH) +79B H13 H(CCCH) +79B H14 H(C[6a]C[5,6a]C[6a]) +79B H15 H(C[5]C[5,6a]C[5]H) +79B H16 H(C[5]C[5,6a]C[5]H) +79B H17 H(C[5]C[5]2N) +79B H18 H(C[5]C[5,6a]C[5]H) +79B H19 H(C[5]C[5,6a]C[5]H) +79B H20 H(C[6a]C[5,6a]C[6a]) +79B H21 H(NC[6a]C[5]) +79B H22 H(C[6a]C[6a]2) +79B H23 H(C[6a]C[6a,6a]C[6a]) +79B H24 H(C[6a]C[6a]2) +79B H25 H(C[6a]C[6a]2) +79B H26 H(C[6a]C[6a]N[6a]) +79B H27 H(C[6a]C[6a]N[6a]) +79B H28 H(CCCH) +79B H29 H(CCCH) +79B H30 H(CCCH) +79B H31 H(CCCH) +79B H32 H(C[6a]C[6a]2) +79B H33 H(C[6a]C[6a]2) +79B H34 H(C[6a]C[6a,6a]C[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -79B C29 C28 SINGLE y 1.363 0.0103 1.363 0.0103 -79B C30 C29 DOUBLE y 1.401 0.0132 1.401 0.0132 -79B C27 C28 DOUBLE y 1.410 0.0100 1.410 0.0100 -79B C30 C31 SINGLE y 1.361 0.0115 1.361 0.0115 -79B C27 N26 SINGLE y 1.367 0.0100 1.367 0.0100 -79B C27 C32 SINGLE y 1.421 0.0100 1.421 0.0100 -79B N26 C25 DOUBLE y 1.312 0.0141 1.312 0.0141 -79B C34 C35 DOUBLE y 1.374 0.0100 1.374 0.0100 -79B C33 C34 SINGLE y 1.382 0.0112 1.382 0.0112 -79B C35 C36 SINGLE y 1.374 0.0152 1.374 0.0152 -79B C31 C32 DOUBLE y 1.418 0.0111 1.418 0.0111 -79B C23 C32 SINGLE y 1.443 0.0100 1.443 0.0100 -79B C33 C25 SINGLE n 1.485 0.0100 1.485 0.0100 -79B C25 N24 SINGLE y 1.365 0.0104 1.365 0.0104 -79B C33 C38 DOUBLE y 1.387 0.0184 1.387 0.0184 -79B C36 N37 DOUBLE y 1.336 0.0134 1.336 0.0134 -79B C38 N37 SINGLE y 1.342 0.0200 1.342 0.0200 -79B C23 N24 DOUBLE y 1.325 0.0142 1.325 0.0142 -79B N22 C23 SINGLE n 1.335 0.0100 1.335 0.0100 -79B C18 N22 SINGLE n 1.475 0.0200 1.475 0.0200 -79B C18 C19 SINGLE n 1.541 0.0109 1.541 0.0109 -79B C17 C18 SINGLE n 1.541 0.0109 1.541 0.0109 -79B C19 C20 SINGLE n 1.506 0.0100 1.506 0.0100 -79B C16 C17 SINGLE n 1.506 0.0100 1.506 0.0100 -79B C16 C20 SINGLE y 1.389 0.0100 1.389 0.0100 -79B C21 C20 DOUBLE y 1.385 0.0103 1.385 0.0103 -79B C15 C16 DOUBLE y 1.389 0.0100 1.389 0.0100 -79B C2 O1 DOUBLE n 1.247 0.0187 1.247 0.0187 -79B C21 C13 SINGLE y 1.390 0.0160 1.390 0.0160 -79B C2 C3 SINGLE n 1.519 0.0109 1.519 0.0109 -79B C15 C14 SINGLE y 1.406 0.0118 1.406 0.0118 -79B C3 C4 SINGLE n 1.497 0.0200 1.497 0.0200 -79B C13 C14 DOUBLE y 1.407 0.0100 1.407 0.0100 -79B C12 C13 SINGLE n 1.439 0.0120 1.439 0.0120 -79B C4 C5 SINGLE n 1.519 0.0164 1.519 0.0164 -79B C11 C12 TRIPLE n 1.190 0.0100 1.190 0.0100 -79B C5 C6 SINGLE n 1.509 0.0200 1.509 0.0200 -79B C6 C7 SINGLE n 1.509 0.0200 1.509 0.0200 -79B C11 C10 SINGLE n 1.468 0.0104 1.468 0.0104 -79B C7 C8 SINGLE n 1.509 0.0200 1.509 0.0200 -79B C8 C9 SINGLE n 1.517 0.0200 1.517 0.0200 -79B C9 C10 SINGLE n 1.524 0.0200 1.524 0.0200 -79B C2 O2 SINGLE n 1.247 0.0187 1.247 0.0187 -79B C3 H2 SINGLE n 1.089 0.0100 0.981 0.0185 -79B C3 H3 SINGLE n 1.089 0.0100 0.981 0.0185 -79B C4 H4 SINGLE n 1.089 0.0100 0.980 0.0160 -79B C4 H5 SINGLE n 1.089 0.0100 0.980 0.0160 -79B C5 H6 SINGLE n 1.089 0.0100 0.981 0.0163 -79B C5 H7 SINGLE n 1.089 0.0100 0.981 0.0163 -79B C6 H8 SINGLE n 1.089 0.0100 0.981 0.0163 -79B C6 H9 SINGLE n 1.089 0.0100 0.981 0.0163 -79B C7 H10 SINGLE n 1.089 0.0100 0.981 0.0163 -79B C7 H11 SINGLE n 1.089 0.0100 0.981 0.0163 -79B C8 H12 SINGLE n 1.089 0.0100 0.981 0.0163 -79B C8 H13 SINGLE n 1.089 0.0100 0.981 0.0163 -79B C15 H14 SINGLE n 1.082 0.0130 0.945 0.0189 -79B C17 H15 SINGLE n 1.089 0.0100 0.982 0.0165 -79B C17 H16 SINGLE n 1.089 0.0100 0.982 0.0165 -79B C18 H17 SINGLE n 1.089 0.0100 0.991 0.0166 -79B C19 H18 SINGLE n 1.089 0.0100 0.982 0.0165 -79B C19 H19 SINGLE n 1.089 0.0100 0.982 0.0165 -79B C21 H20 SINGLE n 1.082 0.0130 0.944 0.0200 -79B N22 H21 SINGLE n 1.016 0.0100 0.873 0.0200 -79B C30 H22 SINGLE n 1.082 0.0130 0.944 0.0184 -79B C31 H23 SINGLE n 1.082 0.0130 0.949 0.0200 -79B C34 H24 SINGLE n 1.082 0.0130 0.943 0.0105 -79B C35 H25 SINGLE n 1.082 0.0130 0.942 0.0155 -79B C36 H26 SINGLE n 1.082 0.0130 0.942 0.0166 -79B C38 H27 SINGLE n 1.082 0.0130 0.944 0.0103 -79B C9 H28 SINGLE n 1.089 0.0100 0.980 0.0146 -79B C9 H29 SINGLE n 1.089 0.0100 0.980 0.0146 -79B C10 H30 SINGLE n 1.089 0.0100 0.983 0.0183 -79B C10 H31 SINGLE n 1.089 0.0100 0.983 0.0183 -79B C14 H32 SINGLE n 1.082 0.0130 0.957 0.0200 -79B C29 H33 SINGLE n 1.082 0.0130 0.944 0.0200 -79B C28 H34 SINGLE n 1.082 0.0130 0.943 0.0197 +79B C29 C28 SINGLE y 1.364 0.0110 1.364 0.0110 +79B C30 C29 DOUBLE y 1.401 0.0145 1.401 0.0145 +79B C27 C28 DOUBLE y 1.413 0.0100 1.413 0.0100 +79B C30 C31 SINGLE y 1.371 0.0100 1.371 0.0100 +79B C27 N26 SINGLE y 1.375 0.0100 1.375 0.0100 +79B C27 C32 SINGLE y 1.419 0.0100 1.419 0.0100 +79B N26 C25 DOUBLE y 1.315 0.0100 1.315 0.0100 +79B C34 C35 DOUBLE y 1.369 0.0160 1.369 0.0160 +79B C33 C34 SINGLE y 1.384 0.0107 1.384 0.0107 +79B C35 C36 SINGLE y 1.373 0.0197 1.373 0.0197 +79B C31 C32 DOUBLE y 1.417 0.0128 1.417 0.0128 +79B C23 C32 SINGLE y 1.446 0.0131 1.446 0.0131 +79B C33 C25 SINGLE n 1.486 0.0100 1.486 0.0100 +79B C25 N24 SINGLE y 1.355 0.0100 1.355 0.0100 +79B C33 C38 DOUBLE y 1.386 0.0161 1.386 0.0161 +79B C36 N37 DOUBLE y 1.337 0.0123 1.337 0.0123 +79B C38 N37 SINGLE y 1.348 0.0200 1.348 0.0200 +79B C23 N24 DOUBLE y 1.328 0.0123 1.328 0.0123 +79B N22 C23 SINGLE n 1.345 0.0149 1.345 0.0149 +79B C18 N22 SINGLE n 1.448 0.0100 1.448 0.0100 +79B C18 C19 SINGLE n 1.543 0.0102 1.543 0.0102 +79B C17 C18 SINGLE n 1.543 0.0102 1.543 0.0102 +79B C19 C20 SINGLE n 1.503 0.0100 1.503 0.0100 +79B C16 C17 SINGLE n 1.503 0.0100 1.503 0.0100 +79B C16 C20 SINGLE y 1.388 0.0100 1.388 0.0100 +79B C21 C20 DOUBLE y 1.385 0.0122 1.385 0.0122 +79B C15 C16 DOUBLE y 1.389 0.0100 1.389 0.0100 +79B C2 O1 DOUBLE n 1.249 0.0161 1.249 0.0161 +79B C21 C13 SINGLE y 1.399 0.0110 1.399 0.0110 +79B C2 C3 SINGLE n 1.518 0.0135 1.518 0.0135 +79B C15 C14 SINGLE y 1.384 0.0100 1.384 0.0100 +79B C3 C4 SINGLE n 1.517 0.0200 1.517 0.0200 +79B C13 C14 DOUBLE y 1.400 0.0100 1.400 0.0100 +79B C12 C13 SINGLE n 1.439 0.0100 1.439 0.0100 +79B C4 C5 SINGLE n 1.521 0.0200 1.521 0.0200 +79B C11 C12 TRIPLE n 1.193 0.0100 1.193 0.0100 +79B C5 C6 SINGLE n 1.523 0.0122 1.523 0.0122 +79B C6 C7 SINGLE n 1.523 0.0122 1.523 0.0122 +79B C11 C10 SINGLE n 1.464 0.0100 1.464 0.0100 +79B C7 C8 SINGLE n 1.523 0.0122 1.523 0.0122 +79B C8 C9 SINGLE n 1.518 0.0200 1.518 0.0200 +79B C9 C10 SINGLE n 1.523 0.0200 1.523 0.0200 +79B C2 O2 SINGLE n 1.249 0.0161 1.249 0.0161 +79B C3 H2 SINGLE n 1.092 0.0100 0.981 0.0172 +79B C3 H3 SINGLE n 1.092 0.0100 0.981 0.0172 +79B C4 H4 SINGLE n 1.092 0.0100 0.982 0.0161 +79B C4 H5 SINGLE n 1.092 0.0100 0.982 0.0161 +79B C5 H6 SINGLE n 1.092 0.0100 0.982 0.0163 +79B C5 H7 SINGLE n 1.092 0.0100 0.982 0.0163 +79B C6 H8 SINGLE n 1.092 0.0100 0.982 0.0163 +79B C6 H9 SINGLE n 1.092 0.0100 0.982 0.0163 +79B C7 H10 SINGLE n 1.092 0.0100 0.982 0.0163 +79B C7 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +79B C8 H12 SINGLE n 1.092 0.0100 0.982 0.0163 +79B C8 H13 SINGLE n 1.092 0.0100 0.982 0.0163 +79B C15 H14 SINGLE n 1.085 0.0150 0.945 0.0200 +79B C17 H15 SINGLE n 1.092 0.0100 0.982 0.0174 +79B C17 H16 SINGLE n 1.092 0.0100 0.982 0.0174 +79B C18 H17 SINGLE n 1.092 0.0100 0.987 0.0188 +79B C19 H18 SINGLE n 1.092 0.0100 0.982 0.0174 +79B C19 H19 SINGLE n 1.092 0.0100 0.982 0.0174 +79B C21 H20 SINGLE n 1.085 0.0150 0.940 0.0186 +79B N22 H21 SINGLE n 1.013 0.0120 0.870 0.0200 +79B C30 H22 SINGLE n 1.085 0.0150 0.944 0.0200 +79B C31 H23 SINGLE n 1.085 0.0150 0.942 0.0200 +79B C34 H24 SINGLE n 1.085 0.0150 0.941 0.0106 +79B C35 H25 SINGLE n 1.085 0.0150 0.941 0.0160 +79B C36 H26 SINGLE n 1.085 0.0150 0.942 0.0182 +79B C38 H27 SINGLE n 1.085 0.0150 0.943 0.0104 +79B C9 H28 SINGLE n 1.092 0.0100 0.982 0.0149 +79B C9 H29 SINGLE n 1.092 0.0100 0.982 0.0149 +79B C10 H30 SINGLE n 1.092 0.0100 0.979 0.0200 +79B C10 H31 SINGLE n 1.092 0.0100 0.979 0.0200 +79B C14 H32 SINGLE n 1.085 0.0150 0.945 0.0200 +79B C29 H33 SINGLE n 1.085 0.0150 0.944 0.0200 +79B C28 H34 SINGLE n 1.085 0.0150 0.944 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -186,140 +264,141 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -79B O1 C2 C3 118.214 1.64 -79B O1 C2 O2 123.571 1.50 -79B C3 C2 O2 118.214 1.64 -79B C2 C3 C4 114.612 2.19 -79B C2 C3 H2 108.404 1.50 -79B C2 C3 H3 108.404 1.50 -79B C4 C3 H2 108.815 1.50 -79B C4 C3 H3 108.815 1.50 -79B H2 C3 H3 107.521 1.50 -79B C3 C4 C5 112.553 1.50 -79B C3 C4 H4 109.164 1.50 -79B C3 C4 H5 109.164 1.50 -79B C5 C4 H4 108.698 1.50 -79B C5 C4 H5 108.698 1.50 -79B H4 C4 H5 107.646 1.50 -79B C4 C5 C6 114.243 1.69 -79B C4 C5 H6 108.698 1.50 -79B C4 C5 H7 108.698 1.50 -79B C6 C5 H6 108.698 1.50 -79B C6 C5 H7 108.698 1.50 -79B H6 C5 H7 107.646 1.50 -79B C5 C6 C7 114.243 1.69 -79B C5 C6 H8 108.698 1.50 -79B C5 C6 H9 108.698 1.50 -79B C7 C6 H8 108.698 1.50 -79B C7 C6 H9 108.698 1.50 -79B H8 C6 H9 107.646 1.50 -79B C6 C7 C8 114.243 1.69 -79B C6 C7 H10 108.698 1.50 -79B C6 C7 H11 108.698 1.50 -79B C8 C7 H10 108.698 1.50 -79B C8 C7 H11 108.698 1.50 -79B H10 C7 H11 107.646 1.50 -79B C7 C8 C9 114.243 1.69 -79B C7 C8 H12 108.698 1.50 -79B C7 C8 H13 108.698 1.50 -79B C9 C8 H12 108.698 1.50 -79B C9 C8 H13 108.698 1.50 -79B H12 C8 H13 107.646 1.50 -79B C12 C11 C10 176.729 1.94 -79B C13 C12 C11 177.148 2.11 -79B C16 C15 C14 119.018 1.50 -79B C16 C15 H14 120.372 1.50 -79B C14 C15 H14 120.610 1.50 -79B C17 C16 C20 110.401 1.50 -79B C17 C16 C15 129.264 1.78 -79B C20 C16 C15 120.335 1.50 -79B C18 C17 C16 103.269 1.50 -79B C18 C17 H15 111.120 1.50 -79B C18 C17 H16 111.120 1.50 -79B C16 C17 H15 111.158 1.50 -79B C16 C17 H16 111.158 1.50 -79B H15 C17 H16 108.769 1.50 -79B N22 C18 C19 112.360 2.19 -79B N22 C18 C17 112.360 2.19 -79B N22 C18 H17 108.828 1.83 -79B C19 C18 C17 104.443 2.26 -79B C19 C18 H17 108.352 1.50 -79B C17 C18 H17 108.352 1.50 -79B C18 C19 C20 103.269 1.50 -79B C18 C19 H18 111.120 1.50 -79B C18 C19 H19 111.120 1.50 -79B C20 C19 H18 111.158 1.50 -79B C20 C19 H19 111.158 1.50 -79B H18 C19 H19 108.769 1.50 -79B C20 C21 C13 119.261 1.50 -79B C20 C21 H20 119.868 1.50 -79B C13 C21 H20 120.872 1.50 -79B C23 N22 C18 123.394 2.76 -79B C23 N22 H21 117.882 1.52 -79B C18 N22 H21 118.724 1.72 -79B C32 C23 N24 121.218 1.50 -79B C32 C23 N22 119.957 2.28 -79B N24 C23 N22 118.825 1.88 -79B C28 C27 N26 119.296 1.50 -79B C28 C27 C32 118.909 1.50 -79B N26 C27 C32 121.794 1.50 -79B C29 C30 C31 120.287 1.50 -79B C29 C30 H22 119.828 1.50 -79B C31 C30 H22 119.885 1.50 -79B C30 C31 C32 120.642 1.50 -79B C30 C31 H23 119.779 1.50 -79B C32 C31 H23 119.580 1.50 -79B C27 C32 C31 119.284 1.50 -79B C27 C32 C23 116.808 1.50 -79B C31 C32 C23 123.909 1.72 -79B C34 C33 C25 121.165 1.50 -79B C34 C33 C38 117.446 1.50 -79B C25 C33 C38 121.389 1.79 -79B C35 C34 C33 119.518 1.50 -79B C35 C34 H24 120.228 1.50 -79B C33 C34 H24 120.255 1.50 -79B C34 C35 C36 118.735 1.50 -79B C34 C35 H25 120.567 1.50 -79B C36 C35 H25 120.698 1.50 -79B C35 C36 N37 123.345 1.50 -79B C35 C36 H26 118.555 1.50 -79B N37 C36 H26 118.100 1.50 -79B C33 C38 N37 124.338 1.50 -79B C33 C38 H27 117.925 1.50 -79B N37 C38 H27 117.737 1.50 -79B C8 C9 C10 113.671 1.89 -79B C8 C9 H28 108.698 1.50 -79B C8 C9 H29 108.698 1.50 -79B C10 C9 H28 108.651 1.50 -79B C10 C9 H29 108.651 1.50 -79B H28 C9 H29 107.646 1.50 -79B C11 C10 C9 111.839 1.50 -79B C11 C10 H30 107.904 3.00 -79B C11 C10 H31 107.904 3.00 -79B C9 C10 H30 109.246 1.50 -79B C9 C10 H31 109.246 1.50 -79B H30 C10 H31 107.879 1.85 -79B C21 C13 C14 120.263 1.50 -79B C21 C13 C12 119.433 1.50 -79B C14 C13 C12 120.304 1.50 -79B C19 C20 C16 110.362 1.50 -79B C19 C20 C21 129.224 1.78 -79B C16 C20 C21 120.414 1.50 -79B C15 C14 C13 120.710 1.50 -79B C15 C14 H32 119.354 1.50 -79B C13 C14 H32 119.936 1.50 -79B C28 C29 C30 120.682 1.50 -79B C28 C29 H33 119.585 1.50 -79B C30 C29 H33 119.732 1.50 -79B C29 C28 C27 120.196 1.50 -79B C29 C28 H34 120.186 1.50 -79B C27 C28 H34 119.618 1.50 -79B C27 N26 C25 116.408 1.50 -79B N26 C25 C33 118.436 1.50 -79B N26 C25 N24 124.744 1.50 -79B C33 C25 N24 116.820 1.50 -79B C25 N24 C23 119.029 1.58 -79B C36 N37 C38 116.618 1.50 +79B O1 C2 C3 118.251 3.00 +79B O1 C2 O2 123.498 1.82 +79B C3 C2 O2 118.251 3.00 +79B C2 C3 C4 114.806 3.00 +79B C2 C3 H2 108.472 1.50 +79B C2 C3 H3 108.472 1.50 +79B C4 C3 H2 108.817 1.50 +79B C4 C3 H3 108.817 1.50 +79B H2 C3 H3 107.541 1.92 +79B C3 C4 C5 112.409 2.83 +79B C3 C4 H4 109.158 1.50 +79B C3 C4 H5 109.158 1.50 +79B C5 C4 H4 108.648 1.50 +79B C5 C4 H5 108.648 1.50 +79B H4 C4 H5 107.566 1.82 +79B C4 C5 C6 114.444 3.00 +79B C4 C5 H6 108.648 1.50 +79B C4 C5 H7 108.648 1.50 +79B C6 C5 H6 108.648 1.50 +79B C6 C5 H7 108.648 1.50 +79B H6 C5 H7 107.566 1.82 +79B C5 C6 C7 114.444 3.00 +79B C5 C6 H8 108.648 1.50 +79B C5 C6 H9 108.648 1.50 +79B C7 C6 H8 108.648 1.50 +79B C7 C6 H9 108.648 1.50 +79B H8 C6 H9 107.566 1.82 +79B C6 C7 C8 114.444 3.00 +79B C6 C7 H10 108.648 1.50 +79B C6 C7 H11 108.648 1.50 +79B C8 C7 H10 108.648 1.50 +79B C8 C7 H11 108.648 1.50 +79B H10 C7 H11 107.566 1.82 +79B C7 C8 C9 114.444 3.00 +79B C7 C8 H12 108.648 1.50 +79B C7 C8 H13 108.648 1.50 +79B C9 C8 H12 108.648 1.50 +79B C9 C8 H13 108.648 1.50 +79B H12 C8 H13 107.566 1.82 +79B C12 C11 C10 180.000 3.00 +79B C13 C12 C11 180.000 3.00 +79B C16 C15 C14 119.091 1.50 +79B C16 C15 H14 120.264 1.50 +79B C14 C15 H14 120.645 1.50 +79B C17 C16 C20 110.242 1.50 +79B C17 C16 C15 129.257 3.00 +79B C20 C16 C15 120.500 1.50 +79B C18 C17 C16 103.618 1.50 +79B C18 C17 H15 111.014 1.50 +79B C18 C17 H16 111.014 1.50 +79B C16 C17 H15 111.091 1.50 +79B C16 C17 H16 111.091 1.50 +79B H15 C17 H16 109.264 1.50 +79B N22 C18 C19 112.163 3.00 +79B N22 C18 C17 112.163 3.00 +79B N22 C18 H17 109.007 1.89 +79B C19 C18 C17 105.214 1.50 +79B C19 C18 H17 108.143 1.91 +79B C17 C18 H17 108.143 1.91 +79B C18 C19 C20 103.618 1.50 +79B C18 C19 H18 111.014 1.50 +79B C18 C19 H19 111.014 1.50 +79B C20 C19 H18 111.091 1.50 +79B C20 C19 H19 111.091 1.50 +79B H18 C19 H19 109.264 1.50 +79B C20 C21 C13 119.141 1.50 +79B C20 C21 H20 120.219 1.50 +79B C13 C21 H20 120.640 1.50 +79B C23 N22 C18 123.274 3.00 +79B C23 N22 H21 117.983 3.00 +79B C18 N22 H21 118.743 3.00 +79B C32 C23 N24 120.811 1.50 +79B C32 C23 N22 120.991 1.97 +79B N24 C23 N22 118.198 3.00 +79B C28 C27 N26 118.947 1.50 +79B C28 C27 C32 119.067 1.50 +79B N26 C27 C32 121.986 1.50 +79B C29 C30 C31 120.314 1.50 +79B C29 C30 H22 119.828 1.50 +79B C31 C30 H22 119.858 1.50 +79B C30 C31 C32 120.337 1.50 +79B C30 C31 H23 119.736 1.50 +79B C32 C31 H23 119.927 1.50 +79B C27 C32 C31 119.370 1.50 +79B C27 C32 C23 116.543 1.50 +79B C31 C32 C23 124.087 1.50 +79B C34 C33 C25 121.228 1.50 +79B C34 C33 C38 117.529 1.50 +79B C25 C33 C38 121.242 1.50 +79B C35 C34 C33 120.159 3.00 +79B C35 C34 H24 119.970 1.50 +79B C33 C34 H24 119.871 1.50 +79B C34 C35 C36 118.672 1.50 +79B C34 C35 H25 120.656 1.50 +79B C36 C35 H25 120.672 1.50 +79B C35 C36 N37 123.110 2.84 +79B C35 C36 H26 118.659 1.50 +79B N37 C36 H26 118.231 1.50 +79B C33 C38 N37 123.824 3.00 +79B C33 C38 H27 118.276 1.50 +79B N37 C38 H27 117.900 1.50 +79B C8 C9 C10 113.762 2.39 +79B C8 C9 H28 108.648 1.50 +79B C8 C9 H29 108.648 1.50 +79B C10 C9 H28 108.822 1.50 +79B C10 C9 H29 108.822 1.50 +79B H28 C9 H29 107.566 1.82 +79B C11 C10 C9 112.171 2.35 +79B C11 C10 H30 108.951 3.00 +79B C11 C10 H31 108.951 3.00 +79B C9 C10 H30 109.283 1.50 +79B C9 C10 H31 109.283 1.50 +79B H30 C10 H31 107.484 3.00 +79B C21 C13 C14 119.615 1.50 +79B C21 C13 C12 120.221 1.50 +79B C14 C13 C12 120.164 1.50 +79B C19 C20 C16 110.224 1.50 +79B C19 C20 C21 129.239 3.00 +79B C16 C20 C21 120.537 1.50 +79B C15 C14 C13 121.116 1.50 +79B C15 C14 H32 119.360 1.50 +79B C13 C14 H32 119.523 1.50 +79B C28 C29 C30 120.708 1.50 +79B C28 C29 H33 119.565 1.50 +79B C30 C29 H33 119.727 1.50 +79B C29 C28 C27 120.205 1.50 +79B C29 C28 H34 120.149 1.50 +79B C27 C28 H34 119.645 1.50 +79B C27 N26 C25 116.031 1.50 +79B N26 C25 C33 117.500 1.50 +79B N26 C25 N24 126.729 1.50 +79B C33 C25 N24 115.770 1.50 +79B C25 N24 C23 117.900 1.50 +79B C36 N37 C38 116.707 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -330,47 +409,45 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -79B sp2_sp3_20 O1 C2 C3 C4 120.000 10.0 6 -79B sp2_sp3_1 C20 C16 C17 C18 0.000 10.0 6 -79B const_sp2_sp2_5 C17 C16 C20 C19 0.000 5.0 2 -79B sp3_sp3_2 C16 C17 C18 N22 60.000 10.0 3 -79B sp3_sp3_13 N22 C18 C19 C20 -60.000 10.0 3 -79B sp2_sp3_13 C23 N22 C18 C19 0.000 10.0 6 -79B sp2_sp3_7 C16 C20 C19 C18 0.000 10.0 6 -79B const_15 C12 C13 C21 C20 180.000 10.0 2 -79B const_11 C19 C20 C21 C13 180.000 10.0 2 -79B sp2_sp2_5 C32 C23 N22 C18 180.000 5.0 2 -79B const_23 N22 C23 C32 C27 180.000 10.0 2 -79B const_76 N22 C23 N24 C25 180.000 10.0 2 -79B const_25 C28 C27 C32 C31 0.000 10.0 2 -79B const_37 N26 C27 C28 C29 180.000 10.0 2 -79B const_30 C28 C27 N26 C25 180.000 10.0 2 -79B const_47 C29 C30 C31 C32 0.000 10.0 2 -79B const_43 C28 C29 C30 C31 0.000 10.0 2 -79B const_51 C30 C31 C32 C27 0.000 10.0 2 -79B sp3_sp3_19 C2 C3 C4 C5 180.000 10.0 3 -79B const_57 C25 C33 C34 C35 180.000 10.0 2 -79B const_71 C34 C33 C38 N37 0.000 10.0 2 -79B sp2_sp2_1 N26 C25 C33 C34 180.000 5.0 2 -79B const_59 C33 C34 C35 C36 0.000 10.0 2 -79B const_63 C34 C35 C36 N37 0.000 10.0 2 -79B const_67 C35 C36 N37 C38 0.000 10.0 2 -79B const_69 C33 C38 N37 C36 0.000 10.0 2 -79B sp3_sp3_76 C11 C10 C9 C8 180.000 10.0 3 -79B const_19 C12 C13 C14 C15 180.000 10.0 2 -79B sp3_sp3_28 C3 C4 C5 C6 180.000 10.0 3 -79B const_39 C27 C28 C29 C30 0.000 10.0 2 -79B const_32 C33 C25 N26 C27 180.000 10.0 2 -79B const_33 N26 C25 N24 C23 0.000 10.0 2 -79B sp3_sp3_37 C4 C5 C6 C7 180.000 10.0 3 -79B sp3_sp3_46 C5 C6 C7 C8 180.000 10.0 3 -79B sp3_sp3_58 C6 C7 C8 C9 180.000 10.0 3 -79B sp3_sp3_67 C7 C8 C9 C10 180.000 10.0 3 -79B sp3_sp3_55 C12 C11 C10 C9 180.000 10.0 3 -79B other_tor_3 C10 C11 C12 C13 180.000 10.0 1 -79B other_tor_1 C11 C12 C13 C21 90.000 10.0 1 -79B const_sp2_sp2_2 C14 C15 C16 C17 180.000 5.0 2 -79B const_77 C13 C14 C15 C16 0.000 10.0 2 +79B sp2_sp3_1 O1 C2 C3 C4 120.000 20.0 6 +79B sp2_sp3_2 C20 C16 C17 C18 0.000 20.0 6 +79B const_0 C17 C16 C20 C19 0.000 0.0 1 +79B sp3_sp3_1 C16 C17 C18 N22 60.000 10.0 3 +79B sp3_sp3_2 N22 C18 C19 C20 -60.000 10.0 3 +79B sp2_sp3_3 C23 N22 C18 C19 0.000 20.0 6 +79B sp2_sp3_4 C16 C20 C19 C18 0.000 20.0 6 +79B const_1 C12 C13 C21 C20 180.000 0.0 1 +79B const_2 C19 C20 C21 C13 180.000 0.0 1 +79B sp2_sp2_1 C32 C23 N22 C18 180.000 5.0 2 +79B const_3 N22 C23 C32 C27 180.000 0.0 1 +79B const_4 N22 C23 N24 C25 180.000 0.0 1 +79B const_5 C28 C27 C32 C31 0.000 0.0 1 +79B const_6 N26 C27 C28 C29 180.000 0.0 1 +79B const_7 C28 C27 N26 C25 180.000 0.0 1 +79B const_8 C29 C30 C31 C32 0.000 0.0 1 +79B const_9 C28 C29 C30 C31 0.000 0.0 1 +79B const_10 C30 C31 C32 C27 0.000 0.0 1 +79B sp3_sp3_3 C2 C3 C4 C5 180.000 10.0 3 +79B const_11 C25 C33 C34 C35 180.000 0.0 1 +79B const_12 C34 C33 C38 N37 0.000 0.0 1 +79B sp2_sp2_2 N26 C25 C33 C34 180.000 5.0 2 +79B const_13 C33 C34 C35 C36 0.000 0.0 1 +79B const_14 C34 C35 C36 N37 0.000 0.0 1 +79B const_15 C35 C36 N37 C38 0.000 0.0 1 +79B const_16 C33 C38 N37 C36 0.000 0.0 1 +79B sp3_sp3_4 C11 C10 C9 C8 180.000 10.0 3 +79B const_17 C12 C13 C14 C15 180.000 0.0 1 +79B sp3_sp3_5 C3 C4 C5 C6 180.000 10.0 3 +79B const_18 C27 C28 C29 C30 0.000 0.0 1 +79B const_19 C33 C25 N26 C27 180.000 0.0 1 +79B const_20 N26 C25 N24 C23 0.000 0.0 1 +79B sp3_sp3_6 C4 C5 C6 C7 180.000 10.0 3 +79B sp3_sp3_7 C5 C6 C7 C8 180.000 10.0 3 +79B sp3_sp3_8 C6 C7 C8 C9 180.000 10.0 3 +79B sp3_sp3_9 C7 C8 C9 C10 180.000 10.0 3 +79B const_21 C14 C15 C16 C17 180.000 0.0 1 +79B const_22 C13 C14 C15 C16 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -379,77 +456,121 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -79B chir_1 C18 N22 C19 C17 negative +79B chir_1 C18 N22 C19 C17 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -79B plan-1 C23 0.020 -79B plan-1 C25 0.020 -79B plan-1 C27 0.020 -79B plan-1 C28 0.020 -79B plan-1 C29 0.020 -79B plan-1 C30 0.020 -79B plan-1 C31 0.020 -79B plan-1 C32 0.020 -79B plan-1 C33 0.020 -79B plan-1 H22 0.020 -79B plan-1 H23 0.020 -79B plan-1 H33 0.020 -79B plan-1 H34 0.020 -79B plan-1 N22 0.020 -79B plan-1 N24 0.020 -79B plan-1 N26 0.020 -79B plan-2 C12 0.020 -79B plan-2 C13 0.020 -79B plan-2 C14 0.020 -79B plan-2 C15 0.020 -79B plan-2 C16 0.020 -79B plan-2 C17 0.020 -79B plan-2 C19 0.020 -79B plan-2 C20 0.020 -79B plan-2 C21 0.020 -79B plan-2 H14 0.020 -79B plan-2 H20 0.020 -79B plan-2 H32 0.020 -79B plan-3 C25 0.020 -79B plan-3 C33 0.020 -79B plan-3 C34 0.020 -79B plan-3 C35 0.020 -79B plan-3 C36 0.020 -79B plan-3 C38 0.020 -79B plan-3 H24 0.020 -79B plan-3 H25 0.020 -79B plan-3 H26 0.020 -79B plan-3 H27 0.020 -79B plan-3 N37 0.020 -79B plan-4 C2 0.020 -79B plan-4 C3 0.020 -79B plan-4 O1 0.020 -79B plan-4 O2 0.020 -79B plan-5 C18 0.020 -79B plan-5 C23 0.020 -79B plan-5 H21 0.020 -79B plan-5 N22 0.020 +79B plan-1 C12 0.020 +79B plan-1 C13 0.020 +79B plan-1 C14 0.020 +79B plan-1 C15 0.020 +79B plan-1 C16 0.020 +79B plan-1 C17 0.020 +79B plan-1 C19 0.020 +79B plan-1 C20 0.020 +79B plan-1 C21 0.020 +79B plan-1 H14 0.020 +79B plan-1 H20 0.020 +79B plan-1 H32 0.020 +79B plan-2 C23 0.020 +79B plan-2 C25 0.020 +79B plan-2 C27 0.020 +79B plan-2 C28 0.020 +79B plan-2 C31 0.020 +79B plan-2 C32 0.020 +79B plan-2 C33 0.020 +79B plan-2 N22 0.020 +79B plan-2 N24 0.020 +79B plan-2 N26 0.020 +79B plan-3 C23 0.020 +79B plan-3 C27 0.020 +79B plan-3 C28 0.020 +79B plan-3 C29 0.020 +79B plan-3 C30 0.020 +79B plan-3 C31 0.020 +79B plan-3 C32 0.020 +79B plan-3 H22 0.020 +79B plan-3 H23 0.020 +79B plan-3 H33 0.020 +79B plan-3 H34 0.020 +79B plan-3 N26 0.020 +79B plan-4 C25 0.020 +79B plan-4 C33 0.020 +79B plan-4 C34 0.020 +79B plan-4 C35 0.020 +79B plan-4 C36 0.020 +79B plan-4 C38 0.020 +79B plan-4 H24 0.020 +79B plan-4 H25 0.020 +79B plan-4 H26 0.020 +79B plan-4 H27 0.020 +79B plan-4 N37 0.020 +79B plan-5 C2 0.020 +79B plan-5 C3 0.020 +79B plan-5 O1 0.020 +79B plan-5 O2 0.020 +79B plan-6 C18 0.020 +79B plan-6 C23 0.020 +79B plan-6 H21 0.020 +79B plan-6 N22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +79B ring-1 C16 NO +79B ring-1 C17 NO +79B ring-1 C18 NO +79B ring-1 C19 NO +79B ring-1 C20 NO +79B ring-2 C15 YES +79B ring-2 C16 YES +79B ring-2 C21 YES +79B ring-2 C13 YES +79B ring-2 C20 YES +79B ring-2 C14 YES +79B ring-3 C23 YES +79B ring-3 C27 YES +79B ring-3 C32 YES +79B ring-3 N26 YES +79B ring-3 C25 YES +79B ring-3 N24 YES +79B ring-4 C27 YES +79B ring-4 C30 YES +79B ring-4 C31 YES +79B ring-4 C32 YES +79B ring-4 C29 YES +79B ring-4 C28 YES +79B ring-5 C33 YES +79B ring-5 C34 YES +79B ring-5 C35 YES +79B ring-5 C36 YES +79B ring-5 C38 YES +79B ring-5 N37 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -79B InChI InChI 1.03 InChI=1S/C33H34N4O2/c38-31(39)16-8-6-4-2-1-3-5-7-12-24-17-18-25-21-28(22-27(25)20-24)35-33-29-14-9-10-15-30(29)36-32(37-33)26-13-11-19-34-23-26/h9-11,13-15,17-20,23,28H,1-6,8,16,21-22H2,(H,38,39)(H,35,36,37)/t28-/m1/s1 -79B InChIKey InChI 1.03 OOVVDXXXFLHSBX-MUUNZHRXSA-N -79B SMILES_CANONICAL CACTVS 3.385 OC(=O)CCCCCCCCC#Cc1ccc2C[C@H](Cc2c1)Nc3nc(nc4ccccc34)c5cccnc5 -79B SMILES CACTVS 3.385 OC(=O)CCCCCCCCC#Cc1ccc2C[CH](Cc2c1)Nc3nc(nc4ccccc34)c5cccnc5 -79B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 c1ccc2c(c1)c(nc(n2)c3cccnc3)N[C@@H]4Cc5ccc(cc5C4)C#CCCCCCCCCC(=O)O -79B SMILES "OpenEye OEToolkits" 2.0.5 c1ccc2c(c1)c(nc(n2)c3cccnc3)NC4Cc5ccc(cc5C4)C#CCCCCCCCCC(=O)O +79B InChI InChI 1.03 "InChI=1S/C33H34N4O2/c38-31(39)16-8-6-4-2-1-3-5-7-12-24-17-18-25-21-28(22-27(25)20-24)35-33-29-14-9-10-15-30(29)36-32(37-33)26-13-11-19-34-23-26/h9-11,13-15,17-20,23,28H,1-6,8,16,21-22H2,(H,38,39)(H,35,36,37)/t28-/m1/s1" +79B InChIKey InChI 1.03 OOVVDXXXFLHSBX-MUUNZHRXSA-N +79B SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCCCCCCCC#Cc1ccc2C[C@H](Cc2c1)Nc3nc(nc4ccccc34)c5cccnc5" +79B SMILES CACTVS 3.385 "OC(=O)CCCCCCCCC#Cc1ccc2C[CH](Cc2c1)Nc3nc(nc4ccccc34)c5cccnc5" +79B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc2c(c1)c(nc(n2)c3cccnc3)N[C@@H]4Cc5ccc(cc5C4)C#CCCCCCCCCC(=O)O" +79B SMILES "OpenEye OEToolkits" 2.0.5 "c1ccc2c(c1)c(nc(n2)c3cccnc3)NC4Cc5ccc(cc5C4)C#CCCCCCCCCC(=O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -79B acedrg 243 "dictionary generator" -79B acedrg_database 11 "data source" -79B rdkit 2017.03.2 "Chemoinformatics tool" -79B refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +79B acedrg 326 "dictionary generator" +79B acedrg_database 12 "data source" +79B rdkit 2023.03.3 "Chemoinformatics tool" +79B servalcat 0.4.120 'optimization tool' diff --git a/7/79D.cif b/7/79D.cif index ce91088f2..0ebd2d695 100644 --- a/7/79D.cif +++ b/7/79D.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,190 +7,275 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -79D 79D 4-{[(6R)-7-cyano-5-cyclopentyl-6-ethyl-5,6-dihydroimidazo[1,5-f]pteridin-3-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide NON-POLYMER 78 41 . -# +79D 79D "4-{[(6R)-7-cyano-5-cyclopentyl-6-ethyl-5,6-dihydroimidazo[1,5-f]pteridin-3-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide" NON-POLYMER 78 41 . + data_comp_79D -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -79D C6 C CH1 0 11.287 46.532 10.956 -79D C7 C CH2 0 10.922 47.417 12.154 -79D C8 C CH2 0 11.992 48.488 12.121 -79D C10 C CH2 0 12.804 46.415 11.138 -79D N12 N NRD6 0 11.468 44.869 8.660 -79D C13 C CR6 0 11.457 44.222 7.475 -79D C15 C CR6 0 13.167 45.782 6.513 -79D C17 C CR16 0 13.374 48.178 6.454 -79D C20 C CR6 0 14.565 45.658 6.544 -79D C22 C CH3 0 15.654 43.868 5.390 -79D C26 C CH1 0 16.837 50.964 7.826 -79D C28 C CH2 0 16.773 53.474 7.881 -79D C1 C CH3 0 11.880 42.850 12.317 -79D C2 C CH2 0 10.990 43.891 12.970 -79D C3 C CH1 0 9.941 44.543 12.052 -79D N5 N NR6 0 10.588 45.179 10.866 -79D C9 C CH2 0 13.241 47.788 11.614 -79D C11 C CR66 0 10.587 44.503 9.616 -79D N14 N NH1 0 12.356 44.624 6.540 -79D C16 C CR16 0 12.576 47.051 6.471 -79D C18 C CR6 0 14.761 48.060 6.478 -79D C19 C CR16 0 15.347 46.794 6.525 -79D O21 O O2 0 15.092 44.397 6.587 -79D C23 C C 0 15.617 49.286 6.464 -79D O24 O O 0 15.906 49.836 5.401 -79D N25 N NH1 0 16.031 49.750 7.667 -79D C27 C CH2 0 15.981 52.204 7.601 -79D N29 N NT 0 17.331 53.464 9.240 -79D C30 C CH3 0 18.050 54.719 9.510 -79D C31 C CH2 0 18.222 52.311 9.431 -79D C32 C CH2 0 17.481 51.001 9.208 -79D N33 N NRD6 0 10.620 43.208 7.162 -79D C34 C CR16 0 9.743 42.822 8.087 -79D C35 C CR66 0 9.681 43.449 9.356 -79D N36 N NR5 0 8.776 43.079 10.375 -79D C37 C CR15 0 7.706 42.232 10.338 -79D N38 N NRD5 0 7.141 42.179 11.513 -79D C39 C CR5 0 7.814 42.982 12.355 -79D C40 C CSP 0 7.443 43.144 13.722 -79D N41 N NSP 0 7.182 43.268 14.834 -79D C42 C CR56 0 8.862 43.569 11.657 -79D H1 H H 0 11.106 47.042 10.130 -79D H2 H H 0 10.026 47.800 12.048 -79D H3 H H 0 10.962 46.916 12.994 -79D H4 H H 0 12.137 48.855 13.016 -79D H5 H H 0 11.732 49.215 11.520 -79D H6 H H 0 13.238 46.182 10.291 -79D H7 H H 0 13.020 45.727 11.802 -79D H8 H H 0 12.975 49.029 6.424 -79D H9 H H 0 16.385 44.437 5.097 -79D H10 H H 0 14.972 43.835 4.699 -79D H11 H H 0 15.989 42.972 5.558 -79D H12 H H 0 17.564 50.954 7.144 -79D H13 H H 0 17.498 53.552 7.237 -79D H14 H H 0 16.192 54.247 7.777 -79D H15 H H 0 12.480 42.472 12.983 -79D H16 H H 0 12.405 43.264 11.610 -79D H17 H H 0 11.333 42.140 11.939 -79D H18 H H 0 11.559 44.601 13.338 -79D H19 H H 0 10.521 43.473 13.723 -79D H20 H H 0 9.512 45.254 12.576 -79D H21 H H 0 13.903 47.705 12.329 -79D H22 H H 0 13.642 48.291 10.877 -79D H23 H H 0 12.448 44.082 5.858 -79D H24 H H 0 11.638 47.127 6.454 -79D H25 H H 0 16.290 46.714 6.543 -79D H26 H H 0 15.805 49.306 8.382 -79D H27 H H 0 15.197 52.171 8.191 -79D H28 H H 0 15.661 52.217 6.673 -79D H30 H H 0 18.793 54.809 8.886 -79D H31 H H 0 18.392 54.709 10.423 -79D H32 H H 0 17.441 55.473 9.401 -79D H33 H H 0 18.583 52.329 10.334 -79D H34 H H 0 18.965 52.373 8.806 -79D H35 H H 0 18.108 50.251 9.296 -79D H36 H H 0 16.786 50.897 9.894 -79D H37 H H 0 9.151 42.119 7.893 -79D H38 H H 0 7.418 41.761 9.592 +79D C6 C1 C CH1 0 11.190 46.528 10.984 +79D C7 C2 C CH2 0 10.709 47.691 11.877 +79D C8 C3 C CH2 0 11.852 48.705 11.861 +79D C10 C4 C CH2 0 12.682 46.477 11.366 +79D N12 N1 N N20 0 11.459 44.706 8.799 +79D C13 C5 C CR6 0 11.509 44.045 7.636 +79D C15 C6 C CR6 0 13.295 45.618 6.718 +79D C17 C7 C CR16 0 13.678 47.949 7.212 +79D C20 C8 C CR6 0 14.510 45.566 6.017 +79D C22 C9 C CH3 0 15.935 44.057 4.690 +79D C26 C10 C CH1 0 16.529 51.264 7.634 +79D C28 C11 C CH2 0 16.525 53.684 8.401 +79D C1 C12 C CH3 0 11.700 42.868 12.715 +79D C2 C13 C CH2 0 10.747 43.951 13.220 +79D C3 C14 C CH1 0 9.782 44.566 12.151 +79D N5 N2 N NH0 0 10.488 45.154 10.973 +79D C9 C15 C CH2 0 13.108 47.916 11.656 +79D C11 C16 C CR66 0 10.561 44.384 9.742 +79D N14 N3 N NH1 0 12.487 44.441 6.763 +79D C16 C17 C CR16 0 12.879 46.831 7.287 +79D C18 C18 C CR6 0 14.914 47.907 6.571 +79D C19 C19 C CR16 0 15.300 46.710 5.949 +79D O21 O1 O O 0 14.777 44.323 5.491 +79D C23 C20 C C 0 15.793 49.139 6.470 +79D O24 O2 O O 0 16.647 49.222 5.580 +79D N25 N4 N NH1 0 15.687 50.073 7.475 +79D C27 C21 C CH2 0 15.675 52.478 8.013 +79D N29 N5 N N30 0 17.510 53.337 9.460 +79D C30 C22 C CH3 0 18.286 54.540 9.931 +79D C31 C23 C CH2 0 18.404 52.221 9.048 +79D C32 C24 C CH2 0 17.606 50.975 8.680 +79D N33 N6 N N20 0 10.718 42.990 7.352 +79D C34 C25 C CR16 0 9.803 42.662 8.258 +79D C35 C26 C CR66 0 9.686 43.321 9.492 +79D N36 N7 N NH0 0 8.727 43.010 10.478 +79D C37 C27 C CR15 0 7.655 42.144 10.449 +79D N38 N8 N N20 0 7.000 42.151 11.612 +79D C39 C28 C CR5 0 7.660 43.029 12.425 +79D C40 C29 C CSP 0 7.270 43.316 13.767 +79D N41 N9 N NSP 0 6.957 43.547 14.846 +79D C42 C30 C CR56 0 8.734 43.570 11.737 +79D H1 H1 H H 0 11.130 46.861 10.053 +79D H2 H2 H H 0 10.529 47.383 12.800 +79D H3 H3 H H 0 9.881 48.090 11.509 +79D H4 H4 H H 0 11.888 49.195 12.709 +79D H5 H5 H H 0 11.728 49.350 11.134 +79D H6 H6 H H 0 13.215 46.102 10.621 +79D H7 H7 H H 0 12.818 45.908 12.164 +79D H8 H8 H H 0 13.383 48.742 7.621 +79D H9 H9 H H 0 15.934 44.640 3.913 +79D H10 H10 H H 0 15.918 43.131 4.397 +79D H11 H11 H H 0 16.737 44.215 5.214 +79D H12 H12 H H 0 16.978 51.459 6.766 +79D H13 H13 H H 0 15.937 54.392 8.724 +79D H14 H14 H H 0 16.991 54.019 7.610 +79D H15 H15 H H 0 12.261 42.559 13.452 +79D H16 H16 H H 0 12.267 43.233 12.009 +79D H17 H17 H H 0 11.187 42.117 12.363 +79D H18 H18 H H 0 10.205 43.569 13.946 +79D H19 H19 H H 0 11.284 44.676 13.610 +79D H20 H20 H H 0 9.304 45.304 12.594 +79D H21 H21 H H 0 13.621 48.279 10.904 +79D H22 H22 H H 0 13.669 47.951 12.459 +79D H23 H23 H H 0 12.637 43.863 6.119 +79D H24 H24 H H 0 12.059 46.877 7.740 +79D H25 H25 H H 0 16.135 46.672 5.510 +79D H26 H26 H H 0 15.117 49.953 8.116 +79D H27 H27 H H 0 15.088 52.239 8.768 +79D H28 H28 H H 0 15.098 52.719 7.250 +79D H30 H30 H H 0 18.807 54.916 9.187 +79D H31 H31 H H 0 18.896 54.278 10.656 +79D H32 H32 H H 0 17.665 55.222 10.269 +79D H33 H33 H H 0 18.947 52.496 8.283 +79D H34 H34 H H 0 19.008 52.002 9.781 +79D H35 H35 H H 0 18.220 50.287 8.330 +79D H36 H36 H H 0 17.179 50.611 9.491 +79D H37 H37 H H 0 9.230 41.935 8.066 +79D H38 H38 H H 0 7.409 41.631 9.709 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +79D C6 C[5](N[6]C[6,6a]C[6])(C[5]C[5]HH)2(H){1|C<4>,1|N<2>,2|C<3>,5|H<1>} +79D C7 C[5](C[5]C[5]N[6]H)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,4|H<1>} +79D C8 C[5](C[5]C[5]HH)2(H)2{1|N<3>,3|H<1>} +79D C10 C[5](C[5]C[5]N[6]H)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,4|H<1>} +79D N12 N[6a](C[6,6a]C[6,6a]N[6])(C[6a]N[6a]N){1|C<3>,1|N<3>,2|C<4>} +79D C13 C[6a](N[6a]C[6,6a])(N[6a]C[6a])(NC[6a]H){1|C<3>,1|H<1>,1|N<3>} +79D C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NC[6a]H){1|C<3>,2|H<1>} +79D C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +79D C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(OC){1|H<1>,2|C<3>} +79D C22 C(OC[6a])(H)3 +79D C26 C[6](C[6]C[6]HH)2(NCH)(H){1|N<3>,4|H<1>} +79D C28 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +79D C1 C(CC[6]HH)(H)3 +79D C2 C(C[6]C[5a,6]N[6]H)(CH3)(H)2 +79D C3 C[6](C[5a,6]N[5a,6]C[5a])(N[6]C[6,6a]C[5])(CCHH)(H){1|C<2>,1|H<1>,2|C<3>,2|C<4>,2|N<2>} +79D N5 N[6](C[6,6a]C[6,6a]N[6a])(C[6]C[5a,6]CH)(C[5]C[5]2H){1|N<3>,2|C<4>,3|C<3>,4|H<1>} +79D C9 C[5](C[5]C[5]HH)2(H)2{1|N<3>,3|H<1>} +79D C11 C[6,6a](C[6,6a]N[5a,6]C[6a])(N[6]C[5]C[6])(N[6a]C[6a]){1|N<2>,1|N<3>,2|C<3>,3|C<4>,3|H<1>} +79D N14 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +79D C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|O<2>,2|C<3>} +79D C18 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,1|H<1>,1|O<2>} +79D C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +79D O21 O(C[6a]C[6a]2)(CH3) +79D C23 C(C[6a]C[6a]2)(NC[6]H)(O) +79D O24 O(CC[6a]N) +79D N25 N(C[6]C[6]2H)(CC[6a]O)(H) +79D C27 C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +79D N29 N[6](C[6]C[6]HH)2(CH3){1|C<4>,4|H<1>} +79D C30 C(N[6]C[6]2)(H)3 +79D C31 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +79D C32 C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +79D N33 N[6a](C[6a]C[6,6a]H)(C[6a]N[6a]N){1|C<3>,1|N<3>} +79D C34 C[6a](C[6,6a]C[6,6a]N[5a,6])(N[6a]C[6a])(H){1|N<2>,2|C<3>,2|N<3>} +79D C35 C[6,6a](N[5a,6]C[5a,6]C[5a])(C[6,6a]N[6a]N[6])(C[6a]N[6a]H){1|H<1>,1|N<2>,2|C<3>,2|C<4>} +79D N36 N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(C[5a]N[5a]H){1|C<2>,1|C<4>,1|N<3>,2|H<1>,2|N<2>} +79D C37 C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a])(H){1|C<2>,1|C<4>,2|C<3>} +79D N38 N[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H){1|C<3>,1|C<4>} +79D C39 C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a])(CN){1|C<3>,1|C<4>,1|N<3>,2|H<1>} +79D C40 C(C[5a]C[5a,6]N[5a])(N) +79D N41 N(CC[5a]) +79D C42 C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]N[5a]C)(C[6]N[6]CH){1|C<4>,1|H<1>,2|C<3>} +79D H1 H(C[5]C[5]2N[6]) +79D H2 H(C[5]C[5]2H) +79D H3 H(C[5]C[5]2H) +79D H4 H(C[5]C[5]2H) +79D H5 H(C[5]C[5]2H) +79D H6 H(C[5]C[5]2H) +79D H7 H(C[5]C[5]2H) +79D H8 H(C[6a]C[6a]2) +79D H9 H(CHHO) +79D H10 H(CHHO) +79D H11 H(CHHO) +79D H12 H(C[6]C[6]2N) +79D H13 H(C[6]C[6]N[6]H) +79D H14 H(C[6]C[6]N[6]H) +79D H15 H(CCHH) +79D H16 H(CCHH) +79D H17 H(CCHH) +79D H18 H(CC[6]CH) +79D H19 H(CC[6]CH) +79D H20 H(C[6]C[5a,6]N[6]C) +79D H21 H(C[5]C[5]2H) +79D H22 H(C[5]C[5]2H) +79D H23 H(NC[6a]2) +79D H24 H(C[6a]C[6a]2) +79D H25 H(C[6a]C[6a]2) +79D H26 H(NC[6]C) +79D H27 H(C[6]C[6]2H) +79D H28 H(C[6]C[6]2H) +79D H30 H(CN[6]HH) +79D H31 H(CN[6]HH) +79D H32 H(CN[6]HH) +79D H33 H(C[6]C[6]N[6]H) +79D H34 H(C[6]C[6]N[6]H) +79D H35 H(C[6]C[6]2H) +79D H36 H(C[6]C[6]2H) +79D H37 H(C[6a]C[6,6a]N[6a]) +79D H38 H(C[5a]N[5a,6]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -79D C22 O21 SINGLE n 1.424 0.0117 1.424 0.0117 -79D C20 O21 SINGLE n 1.367 0.0100 1.367 0.0100 -79D C23 O24 DOUBLE n 1.230 0.0114 1.230 0.0114 -79D C20 C19 DOUBLE y 1.375 0.0100 1.375 0.0100 -79D C18 C19 SINGLE y 1.391 0.0100 1.391 0.0100 -79D C15 C20 SINGLE y 1.399 0.0100 1.399 0.0100 -79D C18 C23 SINGLE n 1.495 0.0106 1.495 0.0106 -79D C23 N25 SINGLE n 1.342 0.0182 1.342 0.0182 -79D C17 C18 DOUBLE y 1.389 0.0100 1.389 0.0100 -79D C15 N14 SINGLE n 1.412 0.0100 1.412 0.0100 -79D C15 C16 DOUBLE y 1.395 0.0130 1.395 0.0130 -79D C13 N14 SINGLE n 1.353 0.0130 1.353 0.0130 -79D C13 N33 SINGLE y 1.343 0.0119 1.343 0.0119 -79D N33 C34 DOUBLE y 1.328 0.0100 1.328 0.0100 -79D C17 C16 SINGLE y 1.379 0.0100 1.379 0.0100 -79D C26 N25 SINGLE n 1.464 0.0100 1.464 0.0100 -79D C26 C27 SINGLE n 1.522 0.0100 1.522 0.0100 -79D C26 C32 SINGLE n 1.522 0.0100 1.522 0.0100 -79D N12 C13 DOUBLE y 1.343 0.0120 1.343 0.0120 -79D C28 C27 SINGLE n 1.517 0.0183 1.517 0.0183 -79D C28 N29 SINGLE n 1.466 0.0134 1.466 0.0134 -79D C34 C35 SINGLE y 1.402 0.0200 1.402 0.0200 -79D C31 C32 SINGLE n 1.517 0.0183 1.517 0.0183 -79D N29 C31 SINGLE n 1.466 0.0134 1.466 0.0134 -79D N12 C11 SINGLE y 1.343 0.0132 1.343 0.0132 -79D N29 C30 SINGLE n 1.469 0.0198 1.469 0.0198 -79D C11 C35 DOUBLE y 1.406 0.0182 1.406 0.0182 -79D C35 N36 SINGLE n 1.414 0.0100 1.414 0.0100 -79D N5 C11 SINGLE n 1.384 0.0200 1.384 0.0200 -79D N36 C37 SINGLE y 1.362 0.0157 1.362 0.0157 -79D C37 N38 DOUBLE y 1.298 0.0111 1.298 0.0111 -79D N36 C42 SINGLE y 1.392 0.0185 1.392 0.0185 -79D C6 N5 SINGLE n 1.488 0.0194 1.488 0.0194 -79D C3 N5 SINGLE n 1.470 0.0142 1.470 0.0142 -79D C6 C10 SINGLE n 1.532 0.0100 1.532 0.0100 -79D C6 C7 SINGLE n 1.532 0.0100 1.532 0.0100 -79D N38 C39 SINGLE y 1.333 0.0200 1.333 0.0200 -79D C3 C42 SINGLE n 1.501 0.0100 1.501 0.0100 -79D C39 C42 DOUBLE y 1.404 0.0200 1.404 0.0200 -79D C10 C9 SINGLE n 1.516 0.0100 1.516 0.0100 -79D C7 C8 SINGLE n 1.516 0.0100 1.516 0.0100 -79D C8 C9 SINGLE n 1.512 0.0200 1.512 0.0200 -79D C2 C3 SINGLE n 1.537 0.0100 1.537 0.0100 -79D C39 C40 SINGLE n 1.426 0.0100 1.426 0.0100 -79D C1 C2 SINGLE n 1.514 0.0180 1.514 0.0180 -79D C40 N41 TRIPLE n 1.149 0.0200 1.149 0.0200 -79D C6 H1 SINGLE n 1.089 0.0100 0.988 0.0169 -79D C7 H2 SINGLE n 1.089 0.0100 0.980 0.0100 -79D C7 H3 SINGLE n 1.089 0.0100 0.980 0.0100 -79D C8 H4 SINGLE n 1.089 0.0100 0.978 0.0100 -79D C8 H5 SINGLE n 1.089 0.0100 0.978 0.0100 -79D C10 H6 SINGLE n 1.089 0.0100 0.980 0.0100 -79D C10 H7 SINGLE n 1.089 0.0100 0.980 0.0100 -79D C17 H8 SINGLE n 1.082 0.0130 0.941 0.0168 -79D C22 H9 SINGLE n 1.089 0.0100 0.971 0.0157 -79D C22 H10 SINGLE n 1.089 0.0100 0.971 0.0157 -79D C22 H11 SINGLE n 1.089 0.0100 0.971 0.0157 -79D C26 H12 SINGLE n 1.089 0.0100 0.997 0.0100 -79D C28 H13 SINGLE n 1.089 0.0100 0.973 0.0129 -79D C28 H14 SINGLE n 1.089 0.0100 0.973 0.0129 -79D C1 H15 SINGLE n 1.089 0.0100 0.973 0.0146 -79D C1 H16 SINGLE n 1.089 0.0100 0.973 0.0146 -79D C1 H17 SINGLE n 1.089 0.0100 0.973 0.0146 -79D C2 H18 SINGLE n 1.089 0.0100 0.981 0.0164 -79D C2 H19 SINGLE n 1.089 0.0100 0.981 0.0164 -79D C3 H20 SINGLE n 1.089 0.0100 0.987 0.0200 -79D C9 H21 SINGLE n 1.089 0.0100 0.978 0.0100 -79D C9 H22 SINGLE n 1.089 0.0100 0.978 0.0100 -79D N14 H23 SINGLE n 1.016 0.0100 0.874 0.0200 -79D C16 H24 SINGLE n 1.082 0.0130 0.941 0.0142 -79D C19 H25 SINGLE n 1.082 0.0130 0.946 0.0132 -79D N25 H26 SINGLE n 1.016 0.0100 0.869 0.0200 -79D C27 H27 SINGLE n 1.089 0.0100 0.982 0.0100 -79D C27 H28 SINGLE n 1.089 0.0100 0.982 0.0100 -79D C30 H30 SINGLE n 1.089 0.0100 0.975 0.0100 -79D C30 H31 SINGLE n 1.089 0.0100 0.975 0.0100 -79D C30 H32 SINGLE n 1.089 0.0100 0.975 0.0100 -79D C31 H33 SINGLE n 1.089 0.0100 0.973 0.0129 -79D C31 H34 SINGLE n 1.089 0.0100 0.973 0.0129 -79D C32 H35 SINGLE n 1.089 0.0100 0.982 0.0100 -79D C32 H36 SINGLE n 1.089 0.0100 0.982 0.0100 -79D C34 H37 SINGLE n 1.082 0.0130 0.939 0.0199 -79D C37 H38 SINGLE n 1.082 0.0130 0.929 0.0100 +79D C22 O21 SINGLE n 1.424 0.0142 1.424 0.0142 +79D C20 O21 SINGLE n 1.366 0.0100 1.366 0.0100 +79D C23 O24 DOUBLE n 1.230 0.0143 1.230 0.0143 +79D C20 C19 DOUBLE y 1.380 0.0100 1.380 0.0100 +79D C18 C19 SINGLE y 1.398 0.0100 1.398 0.0100 +79D C15 C20 SINGLE y 1.401 0.0100 1.401 0.0100 +79D C18 C23 SINGLE n 1.506 0.0100 1.506 0.0100 +79D C23 N25 SINGLE n 1.343 0.0168 1.343 0.0168 +79D C17 C18 DOUBLE y 1.393 0.0100 1.393 0.0100 +79D C15 N14 SINGLE n 1.401 0.0178 1.401 0.0178 +79D C15 C16 DOUBLE y 1.402 0.0130 1.402 0.0130 +79D C13 N14 SINGLE n 1.357 0.0123 1.357 0.0123 +79D C13 N33 SINGLE y 1.347 0.0117 1.347 0.0117 +79D N33 C34 DOUBLE y 1.324 0.0117 1.324 0.0117 +79D C17 C16 SINGLE y 1.383 0.0100 1.383 0.0100 +79D C26 N25 SINGLE n 1.463 0.0100 1.463 0.0100 +79D C26 C27 SINGLE n 1.518 0.0136 1.518 0.0136 +79D C26 C32 SINGLE n 1.518 0.0136 1.518 0.0136 +79D N12 C13 DOUBLE y 1.341 0.0129 1.341 0.0129 +79D C28 C27 SINGLE n 1.520 0.0101 1.520 0.0101 +79D C28 N29 SINGLE n 1.466 0.0134 1.466 0.0134 +79D C34 C35 SINGLE y 1.395 0.0136 1.395 0.0136 +79D C31 C32 SINGLE n 1.520 0.0101 1.520 0.0101 +79D N29 C31 SINGLE n 1.466 0.0134 1.466 0.0134 +79D N12 C11 SINGLE y 1.348 0.0161 1.348 0.0161 +79D N29 C30 SINGLE n 1.469 0.0198 1.469 0.0198 +79D C11 C35 DOUBLE y 1.401 0.0109 1.401 0.0109 +79D C35 N36 SINGLE n 1.407 0.0189 1.407 0.0189 +79D N5 C11 SINGLE n 1.402 0.0200 1.402 0.0200 +79D N36 C37 SINGLE y 1.377 0.0100 1.377 0.0100 +79D C37 N38 DOUBLE y 1.329 0.0200 1.329 0.0200 +79D N36 C42 SINGLE y 1.382 0.0100 1.382 0.0100 +79D C6 N5 SINGLE n 1.492 0.0163 1.492 0.0163 +79D C3 N5 SINGLE n 1.468 0.0127 1.468 0.0127 +79D C6 C10 SINGLE n 1.533 0.0131 1.533 0.0131 +79D C6 C7 SINGLE n 1.533 0.0131 1.533 0.0131 +79D N38 C39 SINGLE y 1.360 0.0200 1.360 0.0200 +79D C3 C42 SINGLE n 1.500 0.0100 1.500 0.0100 +79D C39 C42 DOUBLE y 1.385 0.0200 1.385 0.0200 +79D C10 C9 SINGLE n 1.527 0.0100 1.527 0.0100 +79D C7 C8 SINGLE n 1.527 0.0100 1.527 0.0100 +79D C8 C9 SINGLE n 1.494 0.0200 1.494 0.0200 +79D C2 C3 SINGLE n 1.536 0.0190 1.536 0.0190 +79D C39 C40 SINGLE n 1.426 0.0137 1.426 0.0137 +79D C1 C2 SINGLE n 1.516 0.0200 1.516 0.0200 +79D C40 N41 TRIPLE n 1.147 0.0100 1.147 0.0100 +79D C6 H1 SINGLE n 1.092 0.0100 0.989 0.0162 +79D C7 H2 SINGLE n 1.092 0.0100 0.990 0.0100 +79D C7 H3 SINGLE n 1.092 0.0100 0.990 0.0100 +79D C8 H4 SINGLE n 1.092 0.0100 0.980 0.0101 +79D C8 H5 SINGLE n 1.092 0.0100 0.980 0.0101 +79D C10 H6 SINGLE n 1.092 0.0100 0.990 0.0100 +79D C10 H7 SINGLE n 1.092 0.0100 0.990 0.0100 +79D C17 H8 SINGLE n 1.085 0.0150 0.942 0.0169 +79D C22 H9 SINGLE n 1.092 0.0100 0.971 0.0159 +79D C22 H10 SINGLE n 1.092 0.0100 0.971 0.0159 +79D C22 H11 SINGLE n 1.092 0.0100 0.971 0.0159 +79D C26 H12 SINGLE n 1.092 0.0100 0.997 0.0100 +79D C28 H13 SINGLE n 1.092 0.0100 0.973 0.0187 +79D C28 H14 SINGLE n 1.092 0.0100 0.973 0.0187 +79D C1 H15 SINGLE n 1.092 0.0100 0.976 0.0140 +79D C1 H16 SINGLE n 1.092 0.0100 0.976 0.0140 +79D C1 H17 SINGLE n 1.092 0.0100 0.976 0.0140 +79D C2 H18 SINGLE n 1.092 0.0100 0.983 0.0200 +79D C2 H19 SINGLE n 1.092 0.0100 0.983 0.0200 +79D C3 H20 SINGLE n 1.092 0.0100 0.987 0.0197 +79D C9 H21 SINGLE n 1.092 0.0100 0.980 0.0101 +79D C9 H22 SINGLE n 1.092 0.0100 0.980 0.0101 +79D N14 H23 SINGLE n 1.013 0.0120 0.876 0.0200 +79D C16 H24 SINGLE n 1.085 0.0150 0.940 0.0124 +79D C19 H25 SINGLE n 1.085 0.0150 0.945 0.0135 +79D N25 H26 SINGLE n 1.013 0.0120 0.869 0.0200 +79D C27 H27 SINGLE n 1.092 0.0100 0.986 0.0100 +79D C27 H28 SINGLE n 1.092 0.0100 0.986 0.0100 +79D C30 H30 SINGLE n 1.092 0.0100 0.980 0.0200 +79D C30 H31 SINGLE n 1.092 0.0100 0.980 0.0200 +79D C30 H32 SINGLE n 1.092 0.0100 0.980 0.0200 +79D C31 H33 SINGLE n 1.092 0.0100 0.973 0.0187 +79D C31 H34 SINGLE n 1.092 0.0100 0.973 0.0187 +79D C32 H35 SINGLE n 1.092 0.0100 0.986 0.0100 +79D C32 H36 SINGLE n 1.092 0.0100 0.986 0.0100 +79D C34 H37 SINGLE n 1.085 0.0150 0.946 0.0182 +79D C37 H38 SINGLE n 1.085 0.0150 0.934 0.0109 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -199,158 +283,159 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -79D N5 C6 C10 112.110 1.66 -79D N5 C6 C7 112.110 1.66 -79D N5 C6 H1 108.795 2.24 -79D C10 C6 C7 102.534 1.50 -79D C10 C6 H1 108.728 1.50 -79D C7 C6 H1 108.728 1.50 -79D C6 C7 C8 104.854 1.66 -79D C6 C7 H2 110.714 1.50 -79D C6 C7 H3 110.714 1.50 -79D C8 C7 H2 111.182 1.50 -79D C8 C7 H3 111.182 1.50 -79D H2 C7 H3 108.877 1.50 -79D C7 C8 C9 105.475 1.91 -79D C7 C8 H4 110.377 1.50 -79D C7 C8 H5 110.377 1.50 -79D C9 C8 H4 110.679 1.50 -79D C9 C8 H5 110.679 1.50 -79D H4 C8 H5 108.634 1.62 -79D C6 C10 C9 104.854 1.66 -79D C6 C10 H6 110.714 1.50 -79D C6 C10 H7 110.714 1.50 -79D C9 C10 H6 111.182 1.50 -79D C9 C10 H7 111.182 1.50 -79D H6 C10 H7 108.877 1.50 -79D C13 N12 C11 118.292 1.50 -79D N14 C13 N33 117.766 2.95 -79D N14 C13 N12 117.451 2.85 -79D N33 C13 N12 124.783 1.50 -79D C20 C15 N14 118.350 3.00 -79D C20 C15 C16 120.520 1.59 -79D N14 C15 C16 121.130 2.70 -79D C18 C17 C16 120.706 1.50 -79D C18 C17 H8 119.863 1.50 -79D C16 C17 H8 119.432 1.50 -79D O21 C20 C19 123.566 3.00 -79D O21 C20 C15 117.387 1.50 -79D C19 C20 C15 119.047 1.50 -79D O21 C22 H9 109.428 1.50 -79D O21 C22 H10 109.428 1.50 -79D O21 C22 H11 109.428 1.50 -79D H9 C22 H10 109.509 1.50 -79D H9 C22 H11 109.509 1.50 -79D H10 C22 H11 109.509 1.50 -79D N25 C26 C27 110.528 1.50 -79D N25 C26 C32 110.528 1.50 -79D N25 C26 H12 108.351 1.50 -79D C27 C26 C32 110.184 1.50 -79D C27 C26 H12 108.389 1.50 -79D C32 C26 H12 108.389 1.50 -79D C27 C28 N29 111.082 1.50 -79D C27 C28 H13 109.494 1.50 -79D C27 C28 H14 109.494 1.50 -79D N29 C28 H13 109.332 1.50 -79D N29 C28 H14 109.332 1.50 -79D H13 C28 H14 108.159 1.50 -79D C2 C1 H15 109.602 1.50 -79D C2 C1 H16 109.602 1.50 -79D C2 C1 H17 109.602 1.50 -79D H15 C1 H16 109.364 1.50 -79D H15 C1 H17 109.364 1.50 -79D H16 C1 H17 109.364 1.50 -79D C3 C2 C1 113.198 2.74 -79D C3 C2 H18 108.390 1.50 -79D C3 C2 H19 108.390 1.50 -79D C1 C2 H18 108.693 1.50 -79D C1 C2 H19 108.693 1.50 -79D H18 C2 H19 107.474 1.50 -79D N5 C3 C42 108.722 1.50 -79D N5 C3 C2 110.271 2.01 -79D N5 C3 H20 107.027 1.50 -79D C42 C3 C2 111.002 2.24 -79D C42 C3 H20 108.299 1.50 -79D C2 C3 H20 106.533 3.00 -79D C11 N5 C6 120.811 2.31 -79D C11 N5 C3 119.165 3.00 -79D C6 N5 C3 120.024 3.00 -79D C10 C9 C8 105.475 1.91 -79D C10 C9 H21 110.377 1.50 -79D C10 C9 H22 110.377 1.50 -79D C8 C9 H21 110.679 1.50 -79D C8 C9 H22 110.679 1.50 -79D H21 C9 H22 108.634 1.62 -79D N12 C11 C35 120.726 1.59 -79D N12 C11 N5 118.292 1.73 -79D C35 C11 N5 120.982 1.50 -79D C15 N14 C13 129.169 2.21 -79D C15 N14 H23 116.173 2.39 -79D C13 N14 H23 114.658 1.60 -79D C15 C16 C17 119.999 1.50 -79D C15 C16 H24 119.501 1.50 -79D C17 C16 H24 120.499 1.50 -79D C19 C18 C23 119.994 3.00 -79D C19 C18 C17 119.617 1.50 -79D C23 C18 C17 120.389 2.87 -79D C20 C19 C18 120.111 1.50 -79D C20 C19 H25 119.858 1.50 -79D C18 C19 H25 120.030 1.50 -79D C22 O21 C20 117.777 1.50 -79D O24 C23 C18 120.948 1.50 -79D O24 C23 N25 122.329 1.50 -79D C18 C23 N25 116.723 1.50 -79D C23 N25 C26 122.508 1.50 -79D C23 N25 H26 118.660 1.57 -79D C26 N25 H26 118.833 1.52 -79D C26 C27 C28 110.724 1.50 -79D C26 C27 H27 109.485 1.50 -79D C26 C27 H28 109.485 1.50 -79D C28 C27 H27 109.507 1.50 -79D C28 C27 H28 109.507 1.50 -79D H27 C27 H28 108.048 1.50 -79D C28 N29 C31 110.517 1.50 -79D C28 N29 C30 110.379 1.50 -79D C31 N29 C30 110.379 1.50 -79D N29 C30 H30 109.526 1.50 -79D N29 C30 H31 109.526 1.50 -79D N29 C30 H32 109.526 1.50 -79D H30 C30 H31 109.428 1.50 -79D H30 C30 H32 109.428 1.50 -79D H31 C30 H32 109.428 1.50 -79D C32 C31 N29 111.082 1.50 -79D C32 C31 H33 109.494 1.50 -79D C32 C31 H34 109.494 1.50 -79D N29 C31 H33 109.332 1.50 -79D N29 C31 H34 109.332 1.50 -79D H33 C31 H34 108.159 1.50 -79D C26 C32 C31 110.724 1.50 -79D C26 C32 H35 109.485 1.50 -79D C26 C32 H36 109.485 1.50 -79D C31 C32 H35 109.507 1.50 -79D C31 C32 H36 109.507 1.50 -79D H35 C32 H36 108.048 1.50 -79D C13 N33 C34 116.795 1.50 -79D N33 C34 C35 121.249 1.50 -79D N33 C34 H37 119.438 1.50 -79D C35 C34 H37 119.313 1.50 -79D C34 C35 C11 118.155 1.78 -79D C34 C35 N36 123.139 1.50 -79D C11 C35 N36 118.706 1.50 -79D C35 N36 C37 129.197 1.61 -79D C35 N36 C42 122.832 1.68 -79D C37 N36 C42 107.971 1.50 -79D N36 C37 N38 108.649 1.75 -79D N36 C37 H38 126.078 1.50 -79D N38 C37 H38 125.273 1.50 -79D C37 N38 C39 106.657 1.50 -79D N38 C39 C42 108.729 1.50 -79D N38 C39 C40 122.449 1.78 -79D C42 C39 C40 128.822 2.25 -79D C39 C40 N41 178.257 1.50 -79D N36 C42 C3 119.818 1.50 -79D N36 C42 C39 107.993 1.50 -79D C3 C42 C39 132.188 2.34 +79D N5 C6 C10 112.780 3.00 +79D N5 C6 C7 112.780 3.00 +79D N5 C6 H1 108.432 3.00 +79D C10 C6 C7 103.356 2.73 +79D C10 C6 H1 108.559 2.06 +79D C7 C6 H1 108.559 2.06 +79D C6 C7 C8 105.115 3.00 +79D C6 C7 H2 110.707 1.50 +79D C6 C7 H3 110.707 1.50 +79D C8 C7 H2 110.982 1.50 +79D C8 C7 H3 110.982 1.50 +79D H2 C7 H3 108.860 1.50 +79D C7 C8 C9 105.433 2.00 +79D C7 C8 H4 110.482 1.50 +79D C7 C8 H5 110.482 1.50 +79D C9 C8 H4 110.565 1.50 +79D C9 C8 H5 110.565 1.50 +79D H4 C8 H5 108.604 1.88 +79D C6 C10 C9 105.115 3.00 +79D C6 C10 H6 110.707 1.50 +79D C6 C10 H7 110.707 1.50 +79D C9 C10 H6 110.982 1.50 +79D C9 C10 H7 110.982 1.50 +79D H6 C10 H7 108.860 1.50 +79D C13 N12 C11 118.703 2.03 +79D N14 C13 N33 117.988 3.00 +79D N14 C13 N12 117.879 3.00 +79D N33 C13 N12 124.133 1.59 +79D C20 C15 N14 118.164 3.00 +79D C20 C15 C16 120.269 2.95 +79D N14 C15 C16 121.567 3.00 +79D C18 C17 C16 120.738 1.50 +79D C18 C17 H8 119.846 1.50 +79D C16 C17 H8 119.416 1.50 +79D O21 C20 C19 125.283 1.50 +79D O21 C20 C15 115.696 1.50 +79D C19 C20 C15 119.021 2.05 +79D O21 C22 H9 109.437 1.50 +79D O21 C22 H10 109.437 1.50 +79D O21 C22 H11 109.437 1.50 +79D H9 C22 H10 109.501 1.55 +79D H9 C22 H11 109.501 1.55 +79D H10 C22 H11 109.501 1.55 +79D N25 C26 C27 110.562 1.80 +79D N25 C26 C32 110.562 1.80 +79D N25 C26 H12 108.388 1.50 +79D C27 C26 C32 110.230 1.50 +79D C27 C26 H12 108.438 1.50 +79D C32 C26 H12 108.438 1.50 +79D C27 C28 N29 111.017 1.50 +79D C27 C28 H13 109.461 1.50 +79D C27 C28 H14 109.461 1.50 +79D N29 C28 H13 109.333 1.50 +79D N29 C28 H14 109.333 1.50 +79D H13 C28 H14 108.220 1.50 +79D C2 C1 H15 109.581 1.50 +79D C2 C1 H16 109.581 1.50 +79D C2 C1 H17 109.581 1.50 +79D H15 C1 H16 109.377 1.50 +79D H15 C1 H17 109.377 1.50 +79D H16 C1 H17 109.377 1.50 +79D C3 C2 C1 113.379 1.66 +79D C3 C2 H18 109.044 1.50 +79D C3 C2 H19 109.044 1.50 +79D C1 C2 H18 108.718 1.50 +79D C1 C2 H19 108.718 1.50 +79D H18 C2 H19 107.572 1.50 +79D N5 C3 C42 108.233 2.22 +79D N5 C3 C2 109.840 3.00 +79D N5 C3 H20 107.341 1.50 +79D C42 C3 C2 111.824 1.50 +79D C42 C3 H20 108.297 1.50 +79D C2 C3 H20 108.065 1.50 +79D C11 N5 C6 119.643 3.00 +79D C11 N5 C3 119.869 3.00 +79D C6 N5 C3 120.488 3.00 +79D C10 C9 C8 105.433 2.00 +79D C10 C9 H21 110.482 1.50 +79D C10 C9 H22 110.482 1.50 +79D C8 C9 H21 110.565 1.50 +79D C8 C9 H22 110.565 1.50 +79D H21 C9 H22 108.604 1.88 +79D N12 C11 C35 121.034 1.50 +79D N12 C11 N5 118.333 3.00 +79D C35 C11 N5 120.634 2.18 +79D C15 N14 C13 128.996 3.00 +79D C15 N14 H23 116.254 3.00 +79D C13 N14 H23 114.750 3.00 +79D C15 C16 C17 120.005 1.50 +79D C15 C16 H24 119.564 1.50 +79D C17 C16 H24 120.431 1.50 +79D C19 C18 C23 119.915 3.00 +79D C19 C18 C17 119.567 1.50 +79D C23 C18 C17 120.518 3.00 +79D C20 C19 C18 120.400 1.50 +79D C20 C19 H25 119.620 1.50 +79D C18 C19 H25 119.980 1.50 +79D C22 O21 C20 117.766 1.50 +79D O24 C23 C18 120.983 1.50 +79D O24 C23 N25 122.468 1.50 +79D C18 C23 N25 116.549 1.50 +79D C23 N25 C26 122.875 1.50 +79D C23 N25 H26 119.118 2.50 +79D C26 N25 H26 118.007 3.00 +79D C26 C27 C28 110.724 1.50 +79D C26 C27 H27 109.481 1.50 +79D C26 C27 H28 109.481 1.50 +79D C28 C27 H27 109.588 1.50 +79D C28 C27 H28 109.588 1.50 +79D H27 C27 H28 108.077 1.50 +79D C28 N29 C31 110.517 1.50 +79D C28 N29 C30 110.377 1.50 +79D C31 N29 C30 110.377 1.50 +79D N29 C30 H30 109.514 1.50 +79D N29 C30 H31 109.514 1.50 +79D N29 C30 H32 109.514 1.50 +79D H30 C30 H31 109.444 1.72 +79D H30 C30 H32 109.444 1.72 +79D H31 C30 H32 109.444 1.72 +79D C32 C31 N29 111.017 1.50 +79D C32 C31 H33 109.461 1.50 +79D C32 C31 H34 109.461 1.50 +79D N29 C31 H33 109.333 1.50 +79D N29 C31 H34 109.333 1.50 +79D H33 C31 H34 108.220 1.50 +79D C26 C32 C31 110.724 1.50 +79D C26 C32 H35 109.481 1.50 +79D C26 C32 H36 109.481 1.50 +79D C31 C32 H35 109.588 1.50 +79D C31 C32 H36 109.588 1.50 +79D H35 C32 H36 108.077 1.50 +79D C13 N33 C34 115.882 1.50 +79D N33 C34 C35 121.611 1.50 +79D N33 C34 H37 118.381 1.50 +79D C35 C34 H37 120.008 3.00 +79D C34 C35 C11 118.637 3.00 +79D C34 C35 N36 123.070 1.89 +79D C11 C35 N36 118.293 2.07 +79D C35 N36 C37 129.432 1.50 +79D C35 N36 C42 122.844 1.99 +79D C37 N36 C42 107.724 2.73 +79D N36 C37 N38 110.838 1.50 +79D N36 C37 H38 124.577 1.50 +79D N38 C37 H38 124.585 1.50 +79D C37 N38 C39 105.294 1.50 +79D N38 C39 C42 108.415 2.65 +79D N38 C39 C40 124.134 1.50 +79D C42 C39 C40 127.451 3.00 +79D C39 C40 N41 180.000 3.00 +79D N36 C42 C3 120.490 2.87 +79D N36 C42 C39 107.730 1.50 +79D C3 C42 C39 131.780 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -361,50 +446,50 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -79D sp3_sp3_98 N5 C6 C7 C8 60.000 10.0 3 -79D sp2_sp3_14 C11 N5 C6 C10 -90.000 10.0 6 -79D sp3_sp3_3 C9 C10 C6 N5 -60.000 10.0 3 -79D sp2_sp3_8 C23 N25 C26 C27 120.000 10.0 6 -79D sp3_sp3_43 N25 C26 C27 C28 180.000 10.0 3 -79D sp3_sp3_83 N25 C26 C32 C31 60.000 10.0 3 -79D sp3_sp3_46 C26 C27 C28 N29 -60.000 10.0 3 -79D sp3_sp3_56 C27 C28 N29 C30 180.000 10.0 3 -79D sp3_sp3_113 H15 C1 C2 C3 180.000 10.0 3 -79D sp3_sp3_104 C1 C2 C3 N5 180.000 10.0 3 -79D sp2_sp3_2 C11 N5 C3 C2 120.000 10.0 6 -79D sp2_sp3_20 N36 C42 C3 C2 120.000 10.0 6 -79D sp2_sp2_4 N12 C11 N5 C6 0.000 5.0 2 -79D const_11 N12 C11 C35 C34 0.000 10.0 2 -79D sp3_sp3_28 C6 C7 C8 C9 -60.000 10.0 3 -79D const_29 C23 C18 C19 C20 180.000 10.0 2 -79D sp2_sp2_12 C19 C18 C23 O24 0.000 5.0 2 -79D sp2_sp2_17 O24 C23 N25 C26 0.000 5.0 2 -79D sp3_sp3_90 H30 C30 N29 C28 -60.000 10.0 3 -79D sp3_sp3_62 C32 C31 N29 C30 60.000 10.0 3 -79D sp3_sp3_67 N29 C31 C32 C26 60.000 10.0 3 -79D sp3_sp3_19 C7 C8 C9 C10 60.000 10.0 3 -79D const_sp2_sp2_5 C35 C34 N33 C13 0.000 5.0 2 -79D const_sp2_sp2_7 N33 C34 C35 C11 0.000 5.0 2 -79D sp2_sp2_8 C34 C35 N36 C37 0.000 5.0 2 -79D const_40 N38 C37 N36 C35 180.000 10.0 2 -79D const_15 C3 C42 N36 C35 0.000 10.0 2 -79D const_43 N36 C37 N38 C39 0.000 10.0 2 -79D const_46 C40 C39 N38 C37 180.000 10.0 2 -79D other_tor_1 N41 C40 C39 N38 90.000 10.0 1 -79D const_49 C40 C39 C42 N36 180.000 10.0 2 -79D sp3_sp3_10 C6 C10 C9 C8 -60.000 10.0 3 -79D const_55 C35 C11 N12 C13 0.000 10.0 2 -79D const_sp2_sp2_2 N14 C13 N12 C11 180.000 5.0 2 -79D sp2_sp2_23 N33 C13 N14 C15 180.000 5.0 2 -79D const_sp2_sp2_4 N14 C13 N33 C34 180.000 5.0 2 -79D sp2_sp2_19 C20 C15 N14 C13 180.000 5.0 2 -79D const_53 N14 C15 C16 C17 180.000 10.0 2 -79D const_22 N14 C15 C20 O21 0.000 10.0 2 -79D const_35 C15 C16 C17 C18 0.000 10.0 2 -79D const_32 C16 C17 C18 C23 180.000 10.0 2 -79D const_24 C18 C19 C20 O21 180.000 10.0 2 -79D sp2_sp2_9 C19 C20 O21 C22 180.000 5.0 2 -79D sp3_sp3_77 H9 C22 O21 C20 -60.000 10.0 3 +79D sp3_sp3_1 N5 C6 C7 C8 60.000 10.0 3 +79D sp2_sp3_1 C11 N5 C6 C10 -90.000 20.0 6 +79D sp3_sp3_2 C9 C10 C6 N5 -60.000 10.0 3 +79D sp2_sp3_2 C23 N25 C26 C27 120.000 20.0 6 +79D sp3_sp3_3 N25 C26 C27 C28 180.000 10.0 3 +79D sp3_sp3_4 N25 C26 C32 C31 60.000 10.0 3 +79D sp3_sp3_5 C26 C27 C28 N29 -60.000 10.0 3 +79D sp3_sp3_6 C27 C28 N29 C30 180.000 10.0 3 +79D sp3_sp3_7 H15 C1 C2 C3 180.000 10.0 3 +79D sp3_sp3_8 C1 C2 C3 N5 180.000 10.0 3 +79D sp2_sp3_3 C11 N5 C3 C2 120.000 20.0 6 +79D sp2_sp3_4 N36 C42 C3 C2 120.000 20.0 6 +79D sp2_sp2_1 N12 C11 N5 C6 0.000 5.0 1 +79D const_0 N12 C11 C35 C34 0.000 0.0 1 +79D sp3_sp3_9 C6 C7 C8 C9 -60.000 10.0 3 +79D const_1 C23 C18 C19 C20 180.000 0.0 1 +79D sp2_sp2_2 C19 C18 C23 O24 0.000 5.0 2 +79D sp2_sp2_3 O24 C23 N25 C26 0.000 5.0 2 +79D sp3_sp3_10 H30 C30 N29 C28 -60.000 10.0 3 +79D sp3_sp3_11 C32 C31 N29 C30 60.000 10.0 3 +79D sp3_sp3_12 N29 C31 C32 C26 60.000 10.0 3 +79D sp3_sp3_13 C7 C8 C9 C10 60.000 10.0 3 +79D const_2 C35 C34 N33 C13 0.000 0.0 1 +79D const_3 N33 C34 C35 C11 0.000 0.0 1 +79D sp2_sp2_4 C34 C35 N36 C37 0.000 5.0 1 +79D const_4 N38 C37 N36 C35 180.000 0.0 1 +79D const_5 C3 C42 N36 C35 0.000 0.0 1 +79D const_6 N36 C37 N38 C39 0.000 0.0 1 +79D const_7 C40 C39 N38 C37 180.000 0.0 1 +79D const_8 C40 C39 C42 N36 180.000 0.0 1 +79D sp3_sp3_14 C6 C10 C9 C8 -60.000 10.0 3 +79D const_9 C35 C11 N12 C13 0.000 0.0 1 +79D const_10 N14 C13 N12 C11 180.000 0.0 1 +79D sp2_sp2_5 N33 C13 N14 C15 180.000 5.0 2 +79D const_11 N14 C13 N33 C34 180.000 0.0 1 +79D sp2_sp2_6 C20 C15 N14 C13 180.000 5.0 2 +79D const_12 N14 C15 C16 C17 180.000 0.0 1 +79D const_13 N14 C15 C20 O21 0.000 0.0 1 +79D const_14 C15 C16 C17 C18 0.000 0.0 1 +79D const_15 C16 C17 C18 C23 180.000 0.0 1 +79D const_16 C18 C19 C20 O21 180.000 0.0 1 +79D sp2_sp2_7 C19 C20 O21 C22 180.000 5.0 2 +79D sp2_sp3_5 H9 C22 O21 C20 -60.000 20.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -413,81 +498,124 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -79D chir_1 C6 N5 C10 C7 both -79D chir_2 C26 N25 C27 C32 both -79D chir_3 C3 N5 C42 C2 negative -79D chir_4 N29 C28 C31 C30 both +79D chir_1 C3 N5 C42 C2 negative +79D chir_2 C6 N5 C10 C7 both +79D chir_3 C26 N25 C27 C32 both +79D chir_4 N29 C28 C31 C30 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -79D plan-1 C11 0.020 -79D plan-1 C13 0.020 -79D plan-1 C34 0.020 -79D plan-1 C35 0.020 -79D plan-1 H37 0.020 -79D plan-1 N12 0.020 -79D plan-1 N14 0.020 -79D plan-1 N33 0.020 -79D plan-1 N36 0.020 -79D plan-1 N5 0.020 -79D plan-2 C15 0.020 -79D plan-2 C16 0.020 -79D plan-2 C17 0.020 -79D plan-2 C18 0.020 -79D plan-2 C19 0.020 -79D plan-2 C20 0.020 -79D plan-2 C23 0.020 -79D plan-2 H24 0.020 -79D plan-2 H25 0.020 -79D plan-2 H8 0.020 -79D plan-2 N14 0.020 -79D plan-2 O21 0.020 -79D plan-3 C3 0.020 -79D plan-3 C35 0.020 -79D plan-3 C37 0.020 -79D plan-3 C39 0.020 -79D plan-3 C40 0.020 -79D plan-3 C42 0.020 -79D plan-3 H38 0.020 -79D plan-3 N36 0.020 -79D plan-3 N38 0.020 -79D plan-4 C11 0.020 -79D plan-4 C3 0.020 -79D plan-4 C6 0.020 -79D plan-4 N5 0.020 -79D plan-5 C13 0.020 -79D plan-5 C15 0.020 -79D plan-5 H23 0.020 -79D plan-5 N14 0.020 -79D plan-6 C18 0.020 -79D plan-6 C23 0.020 -79D plan-6 N25 0.020 -79D plan-6 O24 0.020 -79D plan-7 C23 0.020 -79D plan-7 C26 0.020 -79D plan-7 H26 0.020 -79D plan-7 N25 0.020 +79D plan-1 C11 0.020 +79D plan-1 C13 0.020 +79D plan-1 C34 0.020 +79D plan-1 C35 0.020 +79D plan-1 H37 0.020 +79D plan-1 N12 0.020 +79D plan-1 N14 0.020 +79D plan-1 N33 0.020 +79D plan-1 N36 0.020 +79D plan-1 N5 0.020 +79D plan-2 C15 0.020 +79D plan-2 C16 0.020 +79D plan-2 C17 0.020 +79D plan-2 C18 0.020 +79D plan-2 C19 0.020 +79D plan-2 C20 0.020 +79D plan-2 C23 0.020 +79D plan-2 H24 0.020 +79D plan-2 H25 0.020 +79D plan-2 H8 0.020 +79D plan-2 N14 0.020 +79D plan-2 O21 0.020 +79D plan-3 C3 0.020 +79D plan-3 C35 0.020 +79D plan-3 C37 0.020 +79D plan-3 C39 0.020 +79D plan-3 C40 0.020 +79D plan-3 C42 0.020 +79D plan-3 H38 0.020 +79D plan-3 N36 0.020 +79D plan-3 N38 0.020 +79D plan-4 C11 0.020 +79D plan-4 C3 0.020 +79D plan-4 C6 0.020 +79D plan-4 N5 0.020 +79D plan-5 C13 0.020 +79D plan-5 C15 0.020 +79D plan-5 H23 0.020 +79D plan-5 N14 0.020 +79D plan-6 C18 0.020 +79D plan-6 C23 0.020 +79D plan-6 N25 0.020 +79D plan-6 O24 0.020 +79D plan-7 C23 0.020 +79D plan-7 C26 0.020 +79D plan-7 H26 0.020 +79D plan-7 N25 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +79D ring-1 C6 NO +79D ring-1 C7 NO +79D ring-1 C8 NO +79D ring-1 C10 NO +79D ring-1 C9 NO +79D ring-2 C26 NO +79D ring-2 C28 NO +79D ring-2 C27 NO +79D ring-2 N29 NO +79D ring-2 C31 NO +79D ring-2 C32 NO +79D ring-3 C3 NO +79D ring-3 N5 NO +79D ring-3 C11 NO +79D ring-3 C35 NO +79D ring-3 N36 NO +79D ring-3 C42 NO +79D ring-4 N12 YES +79D ring-4 C13 YES +79D ring-4 C11 YES +79D ring-4 N33 YES +79D ring-4 C34 YES +79D ring-4 C35 YES +79D ring-5 C15 YES +79D ring-5 C17 YES +79D ring-5 C20 YES +79D ring-5 C16 YES +79D ring-5 C18 YES +79D ring-5 C19 YES +79D ring-6 N36 YES +79D ring-6 C37 YES +79D ring-6 N38 YES +79D ring-6 C39 YES +79D ring-6 C42 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -79D SMILES ACDLabs 12.01 C1(CCCC1)N5C(CC)c6n(c4c5nc(Nc2ccc(cc2OC)C(NC3CCN(C)CC3)=O)nc4)cnc6C#N -79D InChI InChI 1.03 InChI=1S/C30H37N9O2/c1-4-24-27-23(16-31)33-18-38(27)25-17-32-30(36-28(25)39(24)21-7-5-6-8-21)35-22-10-9-19(15-26(22)41-3)29(40)34-20-11-13-37(2)14-12-20/h9-10,15,17-18,20-21,24H,4-8,11-14H2,1-3H3,(H,34,40)(H,32,35,36)/t24-/m1/s1 -79D InChIKey InChI 1.03 UJEXFMKGBVBXPF-XMMPIXPASA-N -79D SMILES_CANONICAL CACTVS 3.385 CC[C@H]1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3n6cnc(C#N)c16 -79D SMILES CACTVS 3.385 CC[CH]1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3n6cnc(C#N)c16 -79D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC[C@@H]1c2c(ncn2-c3cnc(nc3N1C4CCCC4)Nc5ccc(cc5OC)C(=O)NC6CCN(CC6)C)C#N -79D SMILES "OpenEye OEToolkits" 2.0.6 CCC1c2c(ncn2-c3cnc(nc3N1C4CCCC4)Nc5ccc(cc5OC)C(=O)NC6CCN(CC6)C)C#N +79D SMILES ACDLabs 12.01 "C1(CCCC1)N5C(CC)c6n(c4c5nc(Nc2ccc(cc2OC)C(NC3CCN(C)CC3)=O)nc4)cnc6C#N" +79D InChI InChI 1.03 "InChI=1S/C30H37N9O2/c1-4-24-27-23(16-31)33-18-38(27)25-17-32-30(36-28(25)39(24)21-7-5-6-8-21)35-22-10-9-19(15-26(22)41-3)29(40)34-20-11-13-37(2)14-12-20/h9-10,15,17-18,20-21,24H,4-8,11-14H2,1-3H3,(H,34,40)(H,32,35,36)/t24-/m1/s1" +79D InChIKey InChI 1.03 UJEXFMKGBVBXPF-XMMPIXPASA-N +79D SMILES_CANONICAL CACTVS 3.385 "CC[C@H]1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3n6cnc(C#N)c16" +79D SMILES CACTVS 3.385 "CC[CH]1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3n6cnc(C#N)c16" +79D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@@H]1c2c(ncn2-c3cnc(nc3N1C4CCCC4)Nc5ccc(cc5OC)C(=O)NC6CCN(CC6)C)C#N" +79D SMILES "OpenEye OEToolkits" 2.0.6 "CCC1c2c(ncn2-c3cnc(nc3N1C4CCCC4)Nc5ccc(cc5OC)C(=O)NC6CCN(CC6)C)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -79D acedrg 243 "dictionary generator" -79D acedrg_database 11 "data source" -79D rdkit 2017.03.2 "Chemoinformatics tool" -79D refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +79D acedrg 326 "dictionary generator" +79D acedrg_database 12 "data source" +79D rdkit 2023.03.3 "Chemoinformatics tool" +79D servalcat 0.4.120 'optimization tool' diff --git a/7/79H.cif b/7/79H.cif index 0051e5137..24ad0988e 100644 --- a/7/79H.cif +++ b/7/79H.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,123 +7,176 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -79H 79H 5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-6~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile NON-POLYMER 46 25 . -# +79H 79H "5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-6~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile" NON-POLYMER 46 25 . + data_comp_79H -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -79H C16 C CR15 0 84.997 61.396 11.254 -79H N3 N NSP 0 83.323 66.043 14.154 -79H C9 C CSP 0 84.407 65.738 14.383 -79H C6 C CR5 0 85.742 65.329 14.642 -79H C7 C CR15 0 86.705 65.985 15.404 -79H N1 N NRD5 0 87.848 65.322 15.437 -79H N2 N NT 0 87.628 64.205 14.688 -79H C8 C CR6 0 88.541 63.205 14.422 -79H O O O 0 89.528 63.020 15.124 -79H C3 C CH1 0 88.248 62.331 13.213 -79H C1 C CH1 0 89.130 62.721 11.999 -79H C2 C CH3 0 90.580 62.276 12.178 -79H C C CH3 0 89.071 64.212 11.667 -79H C5 C CR56 0 86.360 64.178 14.180 -79H N N NRD6 0 85.842 63.202 13.400 -79H C4 C CR6 0 86.750 62.347 12.886 -79H C10 C CR5 0 86.222 61.368 11.959 -79H N6 N NRD5 0 84.829 60.335 10.481 -79H N4 N NT 0 85.962 59.591 10.674 -79H C11 C CR15 0 86.809 60.184 11.549 -79H C12 C CH2 0 86.140 58.331 9.971 -79H C13 C CH2 0 86.749 58.522 8.591 -79H N5 N NT 0 88.008 59.276 8.629 -79H C15 C CH3 0 88.266 59.961 7.356 -79H C14 C CH3 0 89.146 58.412 8.970 -79H H1 H H 0 84.357 62.080 11.315 -79H H2 H H 0 86.571 66.806 15.848 -79H H3 H H 0 88.501 61.410 13.468 -79H H4 H H 0 88.780 62.238 11.212 -79H H5 H H 0 90.608 61.333 12.415 -79H H6 H H 0 90.999 62.798 12.884 -79H H7 H H 0 91.067 62.412 11.346 -79H H8 H H 0 88.178 64.555 11.841 -79H H9 H H 0 89.287 64.344 10.727 -79H H10 H H 0 89.713 64.697 12.214 -79H H11 H H 0 87.646 59.857 11.830 -79H H12 H H 0 85.267 57.893 9.881 -79H H13 H H 0 86.719 57.748 10.505 -79H H14 H H 0 86.104 58.994 8.023 -79H H15 H H 0 86.908 57.644 8.184 -79H H17 H H 0 88.270 59.309 6.629 -79H H18 H H 0 89.133 60.411 7.394 -79H H19 H H 0 87.567 60.624 7.193 -79H H20 H H 0 88.966 57.944 9.808 -79H H21 H H 0 89.951 58.957 9.072 -79H H22 H H 0 89.286 57.758 8.257 +79H C16 C1 C CR15 0 84.972 61.311 11.178 +79H N3 N1 N NSP 0 83.413 66.386 13.273 +79H C9 C2 C CSP 0 84.427 66.025 13.659 +79H C6 C3 C CR5 0 85.686 65.576 14.141 +79H C7 C4 C CR15 0 86.489 66.185 15.057 +79H N1 N2 N N20 0 87.598 65.456 15.255 +79H N2 N3 N NH0 0 87.508 64.344 14.455 +79H C8 C5 C CR6 0 88.431 63.312 14.311 +79H O O1 O O 0 89.385 63.188 15.067 +79H C3 C6 C CH1 0 88.222 62.367 13.118 +79H C1 C7 C CH1 0 89.257 62.540 11.958 +79H C2 C8 C CH3 0 90.630 61.904 12.256 +79H C C9 C CH3 0 89.427 63.995 11.474 +79H C5 C10 C CR56 0 86.351 64.410 13.745 +79H N N4 N N20 0 85.954 63.447 12.865 +79H C4 C11 C CR6 0 86.769 62.402 12.618 +79H C10 C12 C CR5 0 86.223 61.298 11.808 +79H N6 N5 N N20 0 84.761 60.185 10.510 +79H N4 N6 N NH0 0 85.873 59.435 10.694 +79H C11 C13 C CR15 0 86.766 60.071 11.464 +79H C12 C14 C CH2 0 85.994 58.115 10.090 +79H C13 C15 C CH2 0 86.613 58.164 8.707 +79H N5 N7 N N30 0 87.905 58.952 8.671 +79H C15 C16 C CH3 0 87.845 60.176 7.853 +79H C14 C17 C CH3 0 89.114 58.143 8.434 +79H H1 H1 H H 0 84.344 62.014 11.214 +79H H2 H2 H H 0 86.296 67.002 15.493 +79H H3 H3 H H 0 88.368 61.454 13.470 +79H H4 H4 H H 0 88.893 62.041 11.186 +79H H5 H5 H H 0 90.511 60.972 12.509 +79H H6 H6 H H 0 91.062 62.379 12.986 +79H H7 H7 H H 0 91.194 61.947 11.464 +79H H8 H8 H H 0 89.884 64.521 12.152 +79H H9 H9 H H 0 88.554 64.387 11.299 +79H H10 H10 H H 0 89.948 64.009 10.652 +79H H11 H11 H H 0 87.611 59.743 11.721 +79H H12 H12 H H 0 86.546 57.551 10.670 +79H H13 H13 H H 0 85.104 57.711 10.030 +79H H14 H14 H H 0 86.778 57.240 8.403 +79H H15 H15 H H 0 85.960 58.565 8.085 +79H H17 H17 H H 0 87.062 60.703 8.104 +79H H18 H18 H H 0 87.781 59.940 6.907 +79H H19 H19 H H 0 88.647 60.713 7.999 +79H H20 H20 H H 0 89.112 57.805 7.518 +79H H21 H21 H H 0 89.133 57.390 9.055 +79H H22 H22 H H 0 89.911 58.690 8.575 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +79H C16 C[5a](C[5a]C[5a]C[6])(N[5a]N[5a])(H){1|H<1>,1|N<2>,2|C<4>} +79H N3 N(CC[5a]) +79H C9 C(C[5a]C[5a,6]C[5a])(N) +79H C6 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)(CN){2|C<3>} +79H C7 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(H){1|C<3>,1|N<2>} +79H N1 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|C<4>,1|N<2>,1|O<1>} +79H N2 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]O){1|C<2>,1|C<3>,1|C<4>,2|H<1>} +79H C8 C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]CH)(O){1|N<2>,3|C<3>} +79H O O(C[6]N[5a,6]C[6]) +79H C3 C[6](C[6]C[5a]N[6])(C[6]N[5a,6]O)(CCCH)(H){1|N<2>,3|C<3>} +79H C1 C(C[6]C[6]2H)(CH3)2(H) +79H C2 C(CC[6]CH)(H)3 +79H C C(CC[6]CH)(H)3 +79H C5 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]){1|C<3>,1|C<4>,1|H<1>,1|O<1>} +79H N N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5a]C[6]){1|C<2>,1|C<4>,1|H<1>,1|N<2>,4|C<3>} +79H C4 C[6](C[5a]C[5a]2)(N[6]C[5a,6])(C[6]C[6]CH){1|C<3>,1|N<2>,1|O<1>,2|H<1>,2|N<3>} +79H C10 C[5a](C[6]C[6]N[6])(C[5a]N[5a]H)2{1|H<1>,2|C<3>,2|C<4>} +79H N6 N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>} +79H N4 N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH){1|C<3>,1|H<1>} +79H C11 C[5a](C[5a]C[5a]C[6])(N[5a]N[5a]C)(H){1|C<4>,1|H<1>,1|N<2>} +79H C12 C(N[5a]C[5a]N[5a])(CHHN)(H)2 +79H C13 C(CN[5a]HH)(NCC)(H)2 +79H N5 N(CCHH)(CH3)2 +79H C15 C(NCC)(H)3 +79H C14 C(NCC)(H)3 +79H H1 H(C[5a]C[5a]N[5a]) +79H H2 H(C[5a]C[5a]N[5a]) +79H H3 H(C[6]C[6]2C) +79H H4 H(CC[6]CC) +79H H5 H(CCHH) +79H H6 H(CCHH) +79H H7 H(CCHH) +79H H8 H(CCHH) +79H H9 H(CCHH) +79H H10 H(CCHH) +79H H11 H(C[5a]C[5a]N[5a]) +79H H12 H(CN[5a]CH) +79H H13 H(CN[5a]CH) +79H H14 H(CCHN) +79H H15 H(CCHN) +79H H17 H(CHHN) +79H H18 H(CHHN) +79H H19 H(CHHN) +79H H20 H(CHHN) +79H H21 H(CHHN) +79H H22 H(CHHN) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -79H N5 C14 SINGLE n 1.466 0.0117 1.466 0.0117 -79H N5 C15 SINGLE n 1.466 0.0117 1.466 0.0117 -79H C13 N5 SINGLE n 1.463 0.0110 1.463 0.0110 -79H C12 C13 SINGLE n 1.516 0.0170 1.516 0.0170 -79H N4 C12 SINGLE n 1.454 0.0100 1.454 0.0100 -79H N4 C11 SINGLE y 1.357 0.0100 1.357 0.0100 -79H N6 N4 SINGLE y 1.371 0.0100 1.371 0.0100 -79H C10 C11 DOUBLE y 1.383 0.0180 1.383 0.0180 -79H C16 N6 DOUBLE y 1.322 0.0100 1.322 0.0100 -79H N3 C9 TRIPLE n 1.149 0.0200 1.149 0.0200 -79H C16 C10 SINGLE y 1.406 0.0135 1.406 0.0135 -79H C4 C10 SINGLE n 1.439 0.0187 1.439 0.0187 -79H C9 C6 SINGLE n 1.420 0.0100 1.420 0.0100 -79H N C4 DOUBLE n 1.322 0.0200 1.322 0.0200 -79H C5 N SINGLE n 1.345 0.0116 1.345 0.0116 -79H C1 C SINGLE n 1.526 0.0100 1.526 0.0100 -79H C3 C4 SINGLE n 1.509 0.0200 1.509 0.0200 -79H C6 C5 DOUBLE y 1.399 0.0200 1.399 0.0200 -79H N2 C5 SINGLE y 1.372 0.0113 1.372 0.0113 -79H C6 C7 SINGLE y 1.371 0.0200 1.371 0.0200 -79H C3 C1 SINGLE n 1.546 0.0100 1.546 0.0100 -79H C8 C3 SINGLE n 1.514 0.0200 1.514 0.0200 -79H C1 C2 SINGLE n 1.526 0.0100 1.526 0.0100 -79H N2 C8 SINGLE n 1.379 0.0122 1.379 0.0122 -79H N1 N2 SINGLE y 1.366 0.0181 1.366 0.0181 -79H C7 N1 DOUBLE y 1.315 0.0104 1.315 0.0104 -79H C8 O DOUBLE n 1.225 0.0114 1.225 0.0114 -79H C16 H1 SINGLE n 1.082 0.0130 0.939 0.0167 -79H C7 H2 SINGLE n 1.082 0.0130 0.943 0.0179 -79H C3 H3 SINGLE n 1.089 0.0100 0.988 0.0179 -79H C1 H4 SINGLE n 1.089 0.0100 0.990 0.0197 -79H C2 H5 SINGLE n 1.089 0.0100 0.973 0.0146 -79H C2 H6 SINGLE n 1.089 0.0100 0.973 0.0146 -79H C2 H7 SINGLE n 1.089 0.0100 0.973 0.0146 -79H C H8 SINGLE n 1.089 0.0100 0.973 0.0146 -79H C H9 SINGLE n 1.089 0.0100 0.973 0.0146 -79H C H10 SINGLE n 1.089 0.0100 0.973 0.0146 -79H C11 H11 SINGLE n 1.082 0.0130 0.942 0.0200 -79H C12 H12 SINGLE n 1.089 0.0100 0.981 0.0200 -79H C12 H13 SINGLE n 1.089 0.0100 0.981 0.0200 -79H C13 H14 SINGLE n 1.089 0.0100 0.980 0.0143 -79H C13 H15 SINGLE n 1.089 0.0100 0.980 0.0143 -79H C15 H17 SINGLE n 1.089 0.0100 0.977 0.0113 -79H C15 H18 SINGLE n 1.089 0.0100 0.977 0.0113 -79H C15 H19 SINGLE n 1.089 0.0100 0.977 0.0113 -79H C14 H20 SINGLE n 1.089 0.0100 0.977 0.0113 -79H C14 H21 SINGLE n 1.089 0.0100 0.977 0.0113 -79H C14 H22 SINGLE n 1.089 0.0100 0.977 0.0113 +79H N5 C14 SINGLE n 1.458 0.0123 1.458 0.0123 +79H N5 C15 SINGLE n 1.458 0.0123 1.458 0.0123 +79H C13 N5 SINGLE n 1.466 0.0197 1.466 0.0197 +79H C12 C13 SINGLE n 1.514 0.0106 1.514 0.0106 +79H N4 C12 SINGLE n 1.456 0.0100 1.456 0.0100 +79H N4 C11 SINGLE y 1.341 0.0100 1.341 0.0100 +79H N6 N4 SINGLE y 1.353 0.0100 1.353 0.0100 +79H C10 C11 DOUBLE y 1.381 0.0200 1.381 0.0200 +79H C16 N6 DOUBLE y 1.324 0.0100 1.324 0.0100 +79H N3 C9 TRIPLE n 1.143 0.0100 1.143 0.0100 +79H C16 C10 SINGLE y 1.393 0.0200 1.393 0.0200 +79H C4 C10 SINGLE n 1.442 0.0200 1.442 0.0200 +79H C9 C6 SINGLE n 1.421 0.0100 1.421 0.0100 +79H N C4 DOUBLE n 1.323 0.0200 1.323 0.0200 +79H C5 N SINGLE n 1.353 0.0200 1.353 0.0200 +79H C1 C SINGLE n 1.526 0.0147 1.526 0.0147 +79H C3 C4 SINGLE n 1.501 0.0200 1.501 0.0200 +79H C6 C5 DOUBLE y 1.403 0.0200 1.403 0.0200 +79H N2 C5 SINGLE y 1.361 0.0194 1.361 0.0194 +79H C6 C7 SINGLE y 1.361 0.0187 1.361 0.0187 +79H C3 C1 SINGLE n 1.545 0.0122 1.545 0.0122 +79H C8 C3 SINGLE n 1.511 0.0196 1.511 0.0196 +79H C1 C2 SINGLE n 1.526 0.0147 1.526 0.0147 +79H N2 C8 SINGLE n 1.387 0.0151 1.387 0.0151 +79H N1 N2 SINGLE y 1.371 0.0169 1.371 0.0169 +79H C7 N1 DOUBLE y 1.336 0.0200 1.336 0.0200 +79H C8 O DOUBLE n 1.223 0.0115 1.223 0.0115 +79H C16 H1 SINGLE n 1.085 0.0150 0.943 0.0200 +79H C7 H2 SINGLE n 1.085 0.0150 0.946 0.0200 +79H C3 H3 SINGLE n 1.092 0.0100 0.987 0.0197 +79H C1 H4 SINGLE n 1.092 0.0100 0.990 0.0200 +79H C2 H5 SINGLE n 1.092 0.0100 0.972 0.0156 +79H C2 H6 SINGLE n 1.092 0.0100 0.972 0.0156 +79H C2 H7 SINGLE n 1.092 0.0100 0.972 0.0156 +79H C H8 SINGLE n 1.092 0.0100 0.972 0.0156 +79H C H9 SINGLE n 1.092 0.0100 0.972 0.0156 +79H C H10 SINGLE n 1.092 0.0100 0.972 0.0156 +79H C11 H11 SINGLE n 1.085 0.0150 0.943 0.0131 +79H C12 H12 SINGLE n 1.092 0.0100 0.979 0.0105 +79H C12 H13 SINGLE n 1.092 0.0100 0.979 0.0105 +79H C13 H14 SINGLE n 1.092 0.0100 0.986 0.0100 +79H C13 H15 SINGLE n 1.092 0.0100 0.986 0.0100 +79H C15 H17 SINGLE n 1.092 0.0100 0.974 0.0200 +79H C15 H18 SINGLE n 1.092 0.0100 0.974 0.0200 +79H C15 H19 SINGLE n 1.092 0.0100 0.974 0.0200 +79H C14 H20 SINGLE n 1.092 0.0100 0.974 0.0200 +79H C14 H21 SINGLE n 1.092 0.0100 0.974 0.0200 +79H C14 H22 SINGLE n 1.092 0.0100 0.974 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -132,91 +184,92 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -79H N6 C16 C10 111.175 1.50 -79H N6 C16 H1 122.927 2.33 -79H C10 C16 H1 125.898 3.00 -79H N3 C9 C6 178.257 1.50 -79H C9 C6 C5 126.382 2.25 -79H C9 C6 C7 127.628 1.90 -79H C5 C6 C7 105.990 1.50 -79H C6 C7 N1 110.501 1.50 -79H C6 C7 H2 125.756 2.15 -79H N1 C7 H2 123.743 1.55 -79H N2 N1 C7 104.585 1.50 -79H C5 N2 C8 109.471 3.00 -79H C5 N2 N1 111.210 1.50 -79H C8 N2 N1 109.471 3.00 -79H C3 C8 N2 119.674 3.00 -79H C3 C8 O 120.652 2.03 -79H N2 C8 O 119.674 3.00 -79H C4 C3 C1 110.115 2.66 -79H C4 C3 C8 112.879 3.00 -79H C4 C3 H3 108.678 1.50 -79H C1 C3 C8 110.115 2.66 -79H C1 C3 H3 107.075 1.50 -79H C8 C3 H3 107.251 2.05 -79H C C1 C3 111.796 1.50 -79H C C1 C2 110.261 1.50 -79H C C1 H4 107.057 1.50 -79H C3 C1 C2 111.796 1.50 -79H C3 C1 H4 107.041 1.50 -79H C2 C1 H4 107.057 1.50 -79H C1 C2 H5 109.666 1.50 -79H C1 C2 H6 109.666 1.50 -79H C1 C2 H7 109.666 1.50 -79H H5 C2 H6 109.356 1.50 -79H H5 C2 H7 109.356 1.50 -79H H6 C2 H7 109.356 1.50 -79H C1 C H8 109.666 1.50 -79H C1 C H9 109.666 1.50 -79H C1 C H10 109.666 1.50 -79H H8 C H9 109.356 1.50 -79H H8 C H10 109.356 1.50 -79H H9 C H10 109.356 1.50 -79H N C5 C6 127.237 1.50 -79H N C5 N2 123.587 1.50 -79H C6 C5 N2 109.176 1.50 -79H C4 N C5 112.140 1.50 -79H C10 C4 N 116.609 2.10 -79H C10 C4 C3 119.283 1.50 -79H N C4 C3 124.109 3.00 -79H C11 C10 C16 102.931 1.50 -79H C11 C10 C4 128.535 2.68 -79H C16 C10 C4 128.535 2.68 -79H N4 N6 C16 103.919 1.50 -79H C12 N4 C11 124.795 3.00 -79H C12 N4 N6 118.244 2.18 -79H C11 N4 N6 111.649 1.50 -79H N4 C11 C10 107.699 2.05 -79H N4 C11 H11 126.545 1.50 -79H C10 C11 H11 125.756 1.50 -79H C13 C12 N4 111.989 1.71 -79H C13 C12 H12 109.222 1.50 -79H C13 C12 H13 109.222 1.50 -79H N4 C12 H12 108.815 1.50 -79H N4 C12 H13 108.815 1.50 -79H H12 C12 H13 108.058 1.50 -79H N5 C13 C12 112.137 1.50 -79H N5 C13 H14 109.010 1.50 -79H N5 C13 H15 109.010 1.50 -79H C12 C13 H14 109.280 1.50 -79H C12 C13 H15 109.280 1.50 -79H H14 C13 H15 107.533 1.50 -79H C14 N5 C15 109.730 1.50 -79H C14 N5 C13 110.882 1.50 -79H C15 N5 C13 110.882 1.50 -79H N5 C15 H17 109.516 1.50 -79H N5 C15 H18 109.516 1.50 -79H N5 C15 H19 109.516 1.50 -79H H17 C15 H18 109.408 1.50 -79H H17 C15 H19 109.408 1.50 -79H H18 C15 H19 109.408 1.50 -79H N5 C14 H20 109.516 1.50 -79H N5 C14 H21 109.516 1.50 -79H N5 C14 H22 109.516 1.50 -79H H20 C14 H21 109.408 1.50 -79H H20 C14 H22 109.408 1.50 -79H H21 C14 H22 109.408 1.50 +79H N6 C16 C10 109.332 3.00 +79H N6 C16 H1 124.663 3.00 +79H C10 C16 H1 126.005 3.00 +79H N3 C9 C6 180.000 3.00 +79H C9 C6 C5 125.493 3.00 +79H C9 C6 C7 127.013 3.00 +79H C5 C6 C7 107.494 3.00 +79H C6 C7 N1 109.593 3.00 +79H C6 C7 H2 125.526 3.00 +79H N1 C7 H2 124.881 1.50 +79H N2 N1 C7 106.359 3.00 +79H C5 N2 C8 124.508 3.00 +79H C5 N2 N1 108.921 2.28 +79H C8 N2 N1 126.571 3.00 +79H C3 C8 N2 116.165 2.88 +79H C3 C8 O 121.390 3.00 +79H N2 C8 O 122.445 1.60 +79H C4 C3 C1 109.982 3.00 +79H C4 C3 C8 112.717 3.00 +79H C4 C3 H3 108.669 3.00 +79H C1 C3 C8 113.306 1.50 +79H C1 C3 H3 104.336 3.00 +79H C8 C3 H3 107.442 3.00 +79H C C1 C3 112.227 2.12 +79H C C1 C2 110.113 1.50 +79H C C1 H4 107.080 1.50 +79H C3 C1 C2 112.227 2.12 +79H C3 C1 H4 109.275 3.00 +79H C2 C1 H4 107.080 1.50 +79H C1 C2 H5 109.624 1.50 +79H C1 C2 H6 109.624 1.50 +79H C1 C2 H7 109.624 1.50 +79H H5 C2 H6 109.348 1.81 +79H H5 C2 H7 109.348 1.81 +79H H6 C2 H7 109.348 1.81 +79H C1 C H8 109.624 1.50 +79H C1 C H9 109.624 1.50 +79H C1 C H10 109.624 1.50 +79H H8 C H9 109.348 1.81 +79H H8 C H10 109.348 1.81 +79H H9 C H10 109.348 1.81 +79H N C5 C6 127.572 3.00 +79H N C5 N2 124.795 3.00 +79H C6 C5 N2 107.633 1.50 +79H C4 N C5 113.012 3.00 +79H C10 C4 N 117.891 1.50 +79H C10 C4 C3 118.312 3.00 +79H N C4 C3 123.797 3.00 +79H C11 C10 C16 107.755 3.00 +79H C11 C10 C4 128.100 3.00 +79H C16 C10 C4 124.144 1.50 +79H N4 N6 C16 104.773 1.50 +79H C12 N4 C11 128.620 3.00 +79H C12 N4 N6 120.655 1.50 +79H C11 N4 N6 110.725 1.50 +79H N4 C11 C10 107.415 1.50 +79H N4 C11 H11 126.570 3.00 +79H C10 C11 H11 126.015 1.50 +79H C13 C12 N4 111.976 1.50 +79H C13 C12 H12 109.134 1.50 +79H C13 C12 H13 109.134 1.50 +79H N4 C12 H12 108.858 2.24 +79H N4 C12 H13 108.858 2.24 +79H H12 C12 H13 108.116 1.50 +79H N5 C13 C12 112.266 2.34 +79H N5 C13 H14 109.048 1.50 +79H N5 C13 H15 109.048 1.50 +79H C12 C13 H14 109.104 1.50 +79H C12 C13 H15 109.104 1.50 +79H H14 C13 H15 107.909 1.50 +79H C14 N5 C15 109.297 3.00 +79H C14 N5 C13 110.809 2.96 +79H C15 N5 C13 110.809 2.96 +79H N5 C15 H17 109.518 1.50 +79H N5 C15 H18 109.518 1.50 +79H N5 C15 H19 109.518 1.50 +79H H17 C15 H18 109.430 1.62 +79H H17 C15 H19 109.430 1.62 +79H H18 C15 H19 109.430 1.62 +79H N5 C14 H20 109.518 1.50 +79H N5 C14 H21 109.518 1.50 +79H N5 C14 H22 109.518 1.50 +79H H20 C14 H21 109.430 1.62 +79H H20 C14 H22 109.430 1.62 +79H H21 C14 H22 109.430 1.62 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -227,31 +280,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -79H const_25 C11 C10 C16 N6 0.000 10.0 2 -79H const_sp2_sp2_1 C10 C16 N6 N4 0.000 5.0 2 -79H sp3_sp3_46 C C1 C2 H5 180.000 10.0 3 -79H sp3_sp3_29 H8 C C1 C2 -60.000 10.0 3 -79H sp2_sp2_2 C6 C5 N C4 180.000 5.0 2 -79H sp2_sp2_4 C10 C4 N C5 180.000 5.0 2 -79H sp2_sp2_6 C11 C10 C4 N 0.000 5.0 2 -79H const_sp2_sp2_9 C16 C10 C11 N4 0.000 5.0 2 -79H const_sp2_sp2_4 C12 N4 N6 C16 180.000 5.0 2 -79H const_sp2_sp2_6 C10 C11 N4 C12 180.000 5.0 2 -79H sp2_sp3_14 C11 N4 C12 C13 -90.000 10.0 6 -79H sp3_sp3_19 N4 C12 C13 N5 180.000 10.0 3 -79H sp3_sp3_14 C12 C13 N5 C14 -60.000 10.0 3 -79H sp3_sp3_7 H17 C15 N5 C14 180.000 10.0 3 -79H sp3_sp3_2 H20 C14 N5 C15 -60.000 10.0 3 -79H other_tor_1 N3 C9 C6 C5 90.000 10.0 1 -79H const_20 N C5 C6 C9 0.000 10.0 2 -79H const_31 C9 C6 C7 N1 180.000 10.0 2 -79H const_23 C6 C7 N1 N2 0.000 10.0 2 -79H const_21 C7 N1 N2 C5 0.000 10.0 2 -79H const_13 N C5 N2 C8 0.000 10.0 2 -79H sp2_sp2_11 O C8 N2 C5 180.000 5.0 2 -79H sp2_sp3_11 O C8 C3 C1 -60.000 10.0 6 -79H sp3_sp3_40 C C1 C3 C4 60.000 10.0 3 -79H sp2_sp3_5 C10 C4 C3 C1 -60.000 10.0 6 +79H const_0 C11 C10 C16 N6 0.000 0.0 1 +79H const_1 C10 C16 N6 N4 0.000 0.0 1 +79H sp3_sp3_1 C C1 C2 H5 180.000 10.0 3 +79H sp3_sp3_2 H8 C C1 C2 -60.000 10.0 3 +79H sp2_sp2_1 C6 C5 N C4 180.000 5.0 1 +79H sp2_sp2_2 C10 C4 N C5 180.000 5.0 1 +79H sp2_sp2_3 C11 C10 C4 N 0.000 5.0 2 +79H const_2 C16 C10 C11 N4 0.000 0.0 1 +79H const_3 C12 N4 N6 C16 180.000 0.0 1 +79H const_4 C10 C11 N4 C12 180.000 0.0 1 +79H sp2_sp3_1 C11 N4 C12 C13 -90.000 20.0 6 +79H sp3_sp3_3 N4 C12 C13 N5 180.000 10.0 3 +79H sp3_sp3_4 C12 C13 N5 C14 -60.000 10.0 3 +79H sp3_sp3_5 H17 C15 N5 C14 180.000 10.0 3 +79H sp3_sp3_6 H20 C14 N5 C15 -60.000 10.0 3 +79H const_5 N C5 C6 C9 0.000 0.0 1 +79H const_6 C9 C6 C7 N1 180.000 0.0 1 +79H const_7 C6 C7 N1 N2 0.000 0.0 1 +79H const_8 C7 N1 N2 C5 0.000 0.0 1 +79H const_9 N C5 N2 C8 0.000 0.0 1 +79H sp2_sp2_4 O C8 N2 C5 180.000 5.0 1 +79H sp2_sp3_2 O C8 C3 C1 -60.000 20.0 6 +79H sp3_sp3_7 C C1 C3 C4 60.000 10.0 3 +79H sp2_sp3_3 C10 C4 C3 C1 -60.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -260,58 +313,83 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -79H chir_1 C3 C8 C4 C1 negative -79H chir_2 C1 C3 C C2 both -79H chir_3 N5 C13 C14 C15 both +79H chir_1 C3 C8 C4 C1 negative +79H chir_2 C1 C3 C C2 both +79H chir_3 N5 C13 C14 C15 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -79H plan-1 C10 0.020 -79H plan-1 C11 0.020 -79H plan-1 C12 0.020 -79H plan-1 C16 0.020 -79H plan-1 C4 0.020 -79H plan-1 H1 0.020 -79H plan-1 H11 0.020 -79H plan-1 N4 0.020 -79H plan-1 N6 0.020 -79H plan-2 C5 0.020 -79H plan-2 C6 0.020 -79H plan-2 C7 0.020 -79H plan-2 C8 0.020 -79H plan-2 C9 0.020 -79H plan-2 H2 0.020 -79H plan-2 N 0.020 -79H plan-2 N1 0.020 -79H plan-2 N2 0.020 -79H plan-3 C3 0.020 -79H plan-3 C8 0.020 -79H plan-3 N2 0.020 -79H plan-3 O 0.020 -79H plan-4 C10 0.020 -79H plan-4 C3 0.020 -79H plan-4 C4 0.020 -79H plan-4 N 0.020 +79H plan-1 C10 0.020 +79H plan-1 C11 0.020 +79H plan-1 C12 0.020 +79H plan-1 C16 0.020 +79H plan-1 C4 0.020 +79H plan-1 H1 0.020 +79H plan-1 H11 0.020 +79H plan-1 N4 0.020 +79H plan-1 N6 0.020 +79H plan-2 C5 0.020 +79H plan-2 C6 0.020 +79H plan-2 C7 0.020 +79H plan-2 C8 0.020 +79H plan-2 C9 0.020 +79H plan-2 H2 0.020 +79H plan-2 N 0.020 +79H plan-2 N1 0.020 +79H plan-2 N2 0.020 +79H plan-3 C3 0.020 +79H plan-3 C8 0.020 +79H plan-3 N2 0.020 +79H plan-3 O 0.020 +79H plan-4 C10 0.020 +79H plan-4 C3 0.020 +79H plan-4 C4 0.020 +79H plan-4 N 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +79H ring-1 C16 YES +79H ring-1 C10 YES +79H ring-1 N6 YES +79H ring-1 N4 YES +79H ring-1 C11 YES +79H ring-2 N2 NO +79H ring-2 C8 NO +79H ring-2 C3 NO +79H ring-2 C5 NO +79H ring-2 N NO +79H ring-2 C4 NO +79H ring-3 C6 YES +79H ring-3 C7 YES +79H ring-3 N1 YES +79H ring-3 N2 YES +79H ring-3 C5 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -79H InChI InChI 1.03 InChI=1S/C17H21N7O/c1-11(2)14-15(13-9-19-23(10-13)6-5-22(3)4)21-16-12(7-18)8-20-24(16)17(14)25/h8-11,14H,5-6H2,1-4H3/t14-/m1/s1 -79H InChIKey InChI 1.03 IHWTUDNGWXTJCT-CQSZACIVSA-N -79H SMILES_CANONICAL CACTVS 3.385 CC(C)[C@H]1C(=O)n2ncc(C#N)c2N=C1c3cnn(CCN(C)C)c3 -79H SMILES CACTVS 3.385 CC(C)[CH]1C(=O)n2ncc(C#N)c2N=C1c3cnn(CCN(C)C)c3 -79H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 CC(C)C1C(=Nc2c(cnn2C1=O)C#N)c3cnn(c3)CCN(C)C -79H SMILES "OpenEye OEToolkits" 2.0.5 CC(C)C1C(=Nc2c(cnn2C1=O)C#N)c3cnn(c3)CCN(C)C +79H InChI InChI 1.03 "InChI=1S/C17H21N7O/c1-11(2)14-15(13-9-19-23(10-13)6-5-22(3)4)21-16-12(7-18)8-20-24(16)17(14)25/h8-11,14H,5-6H2,1-4H3/t14-/m1/s1" +79H InChIKey InChI 1.03 IHWTUDNGWXTJCT-CQSZACIVSA-N +79H SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@H]1C(=O)n2ncc(C#N)c2N=C1c3cnn(CCN(C)C)c3" +79H SMILES CACTVS 3.385 "CC(C)[CH]1C(=O)n2ncc(C#N)c2N=C1c3cnn(CCN(C)C)c3" +79H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(C)C1C(=Nc2c(cnn2C1=O)C#N)c3cnn(c3)CCN(C)C" +79H SMILES "OpenEye OEToolkits" 2.0.5 "CC(C)C1C(=Nc2c(cnn2C1=O)C#N)c3cnn(c3)CCN(C)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -79H acedrg 243 "dictionary generator" -79H acedrg_database 11 "data source" -79H rdkit 2017.03.2 "Chemoinformatics tool" -79H refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +79H acedrg 326 "dictionary generator" +79H acedrg_database 12 "data source" +79H rdkit 2023.03.3 "Chemoinformatics tool" +79H servalcat 0.4.120 'optimization tool' diff --git a/7/79V.cif b/7/79V.cif index 0fd41256f..db756d464 100644 --- a/7/79V.cif +++ b/7/79V.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,103 +7,146 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -79V 79V "(2R,3S,4R)-3-(2'-fluoro[1,1'-biphenyl]-4-yl)-4-(hydroxymethyl)azetidine-2-carbonitrile" NON-POLYMER 36 21 . -# +79V 79V "(2R,3S,4R)-3-(2'-fluoro[1,1'-biphenyl]-4-yl)-4-(hydroxymethyl)azetidine-2-carbonitrile" NON-POLYMER 36 21 . + data_comp_79V -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -79V C19 C CH2 0 18.600 -24.986 62.660 -79V C17 C CSP 0 15.837 -22.793 65.552 -79V C16 C CH1 0 16.463 -23.418 64.376 -79V C14 C CH1 0 18.421 -24.174 63.929 -79V C10 C CR6 0 17.802 -21.991 62.563 -79V C11 C CR16 0 19.016 -21.726 61.934 -79V C12 C CR16 0 19.068 -21.035 60.747 -79V C13 C CH1 0 17.781 -22.747 63.868 -79V C01 C CR16 0 18.565 -19.734 56.502 -79V C02 C CR16 0 18.095 -18.440 56.410 -79V C03 C CR16 0 17.560 -17.814 57.514 -79V C04 C CR6 0 17.507 -18.509 58.706 -79V C05 C CR6 0 17.965 -19.814 58.854 -79V C06 C CR16 0 18.503 -20.415 57.709 -79V C07 C CR6 0 17.908 -20.560 60.136 -79V C08 C CR16 0 16.693 -20.820 60.770 -79V C09 C CR16 0 16.642 -21.512 61.957 -79V N15 N NT1 0 17.267 -24.594 64.770 -79V N18 N NSP 0 15.377 -22.322 66.494 -79V O20 O OH1 0 17.379 -25.126 61.941 -79V F21 F F 0 16.978 -17.878 59.781 -79V H1 H H 0 18.937 -25.880 62.890 -79V H2 H H 0 19.265 -24.552 62.082 -79V H3 H H 0 15.806 -23.622 63.673 -79V H4 H H 0 19.275 -24.135 64.449 -79V H5 H H 0 19.821 -22.038 62.325 -79V H6 H H 0 19.904 -20.877 60.340 -79V H7 H H 0 18.169 -22.176 64.568 -79V H8 H H 0 18.931 -20.157 55.743 -79V H9 H H 0 18.139 -17.981 55.590 -79V H10 H H 0 17.237 -16.932 57.461 -79V H11 H H 0 18.826 -21.298 57.763 -79V H12 H H 0 15.892 -20.512 60.381 -79V H13 H H 0 15.801 -21.668 62.362 -79V H14 H H 0 16.931 -25.393 64.660 -79V H16 H H 0 17.559 -25.336 61.142 +79V C19 C1 C CH2 0 -3.322 1.073 1.017 +79V C17 C2 C CSP 0 -4.025 -2.646 -1.620 +79V C16 C3 C CH1 0 -3.288 -1.981 -0.533 +79V C14 C4 C CH1 0 -3.660 0.097 -0.089 +79V C10 C5 C CR6 0 -1.095 -0.408 -0.591 +79V C11 C6 C CR16 0 -0.383 0.452 -1.415 +79V C12 C7 C CR16 0 0.943 0.742 -1.186 +79V C13 C8 C CH1 0 -2.554 -0.645 -0.920 +79V C01 C9 C CR16 0 5.289 -0.185 0.985 +79V C02 C10 C CR16 0 5.799 1.065 0.733 +79V C03 C11 C CR16 0 4.994 2.036 0.199 +79V C04 C12 C CR6 0 3.676 1.734 -0.075 +79V C05 C13 C CR6 0 3.100 0.478 0.129 +79V C06 C14 C CR16 0 3.960 -0.464 0.715 +79V C07 C15 C CR6 0 1.660 0.159 -0.138 +79V C08 C16 C CR16 0 0.925 -0.682 0.704 +79V C09 C17 C CR16 0 -0.402 -0.966 0.478 +79V N15 N1 N N31 0 -4.133 -1.221 0.417 +79V N18 N2 N NSP 0 -4.594 -3.160 -2.459 +79V O20 O1 O OH1 0 -4.489 1.566 1.653 +79V F21 F1 F F 0 2.937 2.741 -0.594 +79V H1 H1 H H 0 -2.754 0.629 1.685 +79V H2 H2 H H 0 -2.814 1.828 0.646 +79V H3 H3 H H 0 -2.693 -2.613 -0.064 +79V H4 H4 H H 0 -4.319 0.501 -0.700 +79V H5 H5 H H 0 -0.815 0.849 -2.146 +79V H6 H6 H H 0 1.386 1.314 -1.789 +79V H7 H7 H H 0 -2.707 -0.484 -1.896 +79V H8 H8 H H 0 5.843 -0.853 1.352 +79V H9 H9 H H 0 6.703 1.257 0.927 +79V H10 H10 H H 0 5.328 2.898 0.021 +79V H11 H11 H H 0 3.639 -1.334 0.880 +79V H12 H12 H H 0 1.351 -1.089 1.440 +79V H13 H13 H H 0 -0.845 -1.547 1.063 +79V H14 H14 H H 0 -4.982 -1.354 0.352 +79V H16 H16 H H 0 -4.263 2.108 2.264 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +79V C19 C(C[4]C[4]N[4]H)(OH)(H)2 +79V C17 C(C[4]C[4]N[4]H)(N) +79V C16 C[4](C[4]C[6a]C[4]H)(N[4]C[4]H)(CN)(H){1|C<4>,1|H<1>,2|C<3>} +79V C14 C[4](C[4]C[6a]C[4]H)(N[4]C[4]H)(CHHO)(H){1|C<2>,1|H<1>,2|C<3>} +79V C10 C[6a](C[6a]C[6a]H)2(C[4]C[4]2H){1|C<2>,1|C<3>,1|C<4>,1|N<3>,4|H<1>} +79V C11 C[6a](C[6a]C[6a]C[4])(C[6a]C[6a]H)(H){2|C<3>,2|C<4>,2|H<1>} +79V C12 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +79V C13 C[4](C[6a]C[6a]2)(C[4]N[4]CH)2(H){2|C<3>,3|H<1>} +79V C01 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +79V C02 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|F<1>,1|H<1>} +79V C03 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +79V C04 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(F){2|H<1>,3|C<3>} +79V C05 C[6a](C[6a]C[6a]2)(C[6a]C[6a]F)(C[6a]C[6a]H){3|C<3>,4|H<1>} +79V C06 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|F<1>,1|H<1>,3|C<3>} +79V C07 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|F<1>,3|C<3>,3|H<1>} +79V C08 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +79V C09 C[6a](C[6a]C[6a]C[4])(C[6a]C[6a]H)(H){2|C<3>,2|C<4>,2|H<1>} +79V N15 N[4](C[4]C[4]CH)2(H){1|C<3>,1|H<1>} +79V N18 N(CC[4]) +79V O20 O(CC[4]HH)(H) +79V F21 F(C[6a]C[6a]2) +79V H1 H(CC[4]HO) +79V H2 H(CC[4]HO) +79V H3 H(C[4]C[4]N[4]C) +79V H4 H(C[4]C[4]N[4]C) +79V H5 H(C[6a]C[6a]2) +79V H6 H(C[6a]C[6a]2) +79V H7 H(C[4]C[6a]C[4]2) +79V H8 H(C[6a]C[6a]2) +79V H9 H(C[6a]C[6a]2) +79V H10 H(C[6a]C[6a]2) +79V H11 H(C[6a]C[6a]2) +79V H12 H(C[6a]C[6a]2) +79V H13 H(C[6a]C[6a]2) +79V H14 H(N[4]C[4]2) +79V H16 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -79V C01 C02 DOUBLE y 1.377 0.0109 1.377 0.0109 -79V C02 C03 SINGLE y 1.373 0.0120 1.373 0.0120 -79V C01 C06 SINGLE y 1.384 0.0100 1.384 0.0100 -79V C03 C04 DOUBLE y 1.377 0.0100 1.377 0.0100 -79V C05 C06 DOUBLE y 1.396 0.0100 1.396 0.0100 -79V C04 C05 SINGLE y 1.386 0.0100 1.386 0.0100 -79V C04 F21 SINGLE n 1.353 0.0112 1.353 0.0112 -79V C05 C07 SINGLE n 1.484 0.0100 1.484 0.0100 -79V C12 C07 SINGLE y 1.392 0.0100 1.392 0.0100 -79V C07 C08 DOUBLE y 1.392 0.0100 1.392 0.0100 -79V C11 C12 DOUBLE y 1.371 0.0100 1.371 0.0100 -79V C08 C09 SINGLE y 1.371 0.0100 1.371 0.0100 -79V C10 C11 SINGLE y 1.388 0.0100 1.388 0.0100 -79V C19 O20 SINGLE n 1.423 0.0100 1.423 0.0100 -79V C10 C09 DOUBLE y 1.388 0.0100 1.388 0.0100 -79V C10 C13 SINGLE n 1.505 0.0100 1.505 0.0100 -79V C19 C14 SINGLE n 1.514 0.0100 1.514 0.0100 -79V C14 C13 SINGLE n 1.563 0.0100 1.563 0.0100 -79V C16 C13 SINGLE n 1.561 0.0181 1.561 0.0181 -79V C14 N15 SINGLE n 1.486 0.0108 1.486 0.0108 -79V C16 N15 SINGLE n 1.476 0.0126 1.476 0.0126 -79V C17 C16 SINGLE n 1.472 0.0100 1.472 0.0100 -79V C17 N18 TRIPLE n 1.149 0.0200 1.149 0.0200 -79V C19 H1 SINGLE n 1.089 0.0100 0.983 0.0106 -79V C19 H2 SINGLE n 1.089 0.0100 0.983 0.0106 -79V C16 H3 SINGLE n 1.089 0.0100 0.984 0.0122 -79V C14 H4 SINGLE n 1.089 0.0100 1.001 0.0100 -79V C11 H5 SINGLE n 1.082 0.0130 0.948 0.0200 -79V C12 H6 SINGLE n 1.082 0.0130 0.943 0.0170 -79V C13 H7 SINGLE n 1.089 0.0100 0.983 0.0200 -79V C01 H8 SINGLE n 1.082 0.0130 0.943 0.0180 -79V C02 H9 SINGLE n 1.082 0.0130 0.941 0.0200 -79V C03 H10 SINGLE n 1.082 0.0130 0.941 0.0154 -79V C06 H11 SINGLE n 1.082 0.0130 0.942 0.0163 -79V C08 H12 SINGLE n 1.082 0.0130 0.943 0.0170 -79V C09 H13 SINGLE n 1.082 0.0130 0.948 0.0200 -79V N15 H14 SINGLE n 1.036 0.0160 0.873 0.0200 -79V O20 H16 SINGLE n 0.970 0.0120 0.846 0.0200 +79V C01 C02 DOUBLE y 1.378 0.0124 1.378 0.0124 +79V C02 C03 SINGLE y 1.374 0.0120 1.374 0.0120 +79V C01 C06 SINGLE y 1.385 0.0100 1.385 0.0100 +79V C03 C04 DOUBLE y 1.378 0.0100 1.378 0.0100 +79V C05 C06 DOUBLE y 1.397 0.0100 1.397 0.0100 +79V C04 C05 SINGLE y 1.387 0.0100 1.387 0.0100 +79V C04 F21 SINGLE n 1.353 0.0161 1.353 0.0161 +79V C05 C07 SINGLE n 1.484 0.0100 1.484 0.0100 +79V C12 C07 SINGLE y 1.393 0.0106 1.393 0.0106 +79V C07 C08 DOUBLE y 1.393 0.0106 1.393 0.0106 +79V C11 C12 DOUBLE y 1.376 0.0100 1.376 0.0100 +79V C08 C09 SINGLE y 1.376 0.0100 1.376 0.0100 +79V C10 C11 SINGLE y 1.387 0.0105 1.387 0.0105 +79V C19 O20 SINGLE n 1.418 0.0100 1.418 0.0100 +79V C10 C09 DOUBLE y 1.387 0.0105 1.387 0.0105 +79V C10 C13 SINGLE n 1.503 0.0100 1.503 0.0100 +79V C19 C14 SINGLE n 1.509 0.0103 1.509 0.0103 +79V C14 C13 SINGLE n 1.562 0.0100 1.562 0.0100 +79V C16 C13 SINGLE n 1.564 0.0100 1.564 0.0100 +79V C14 N15 SINGLE n 1.488 0.0120 1.488 0.0120 +79V C16 N15 SINGLE n 1.480 0.0123 1.480 0.0123 +79V C17 C16 SINGLE n 1.467 0.0149 1.467 0.0149 +79V C17 N18 TRIPLE n 1.136 0.0200 1.136 0.0200 +79V C19 H1 SINGLE n 1.092 0.0100 0.983 0.0106 +79V C19 H2 SINGLE n 1.092 0.0100 0.983 0.0106 +79V C16 H3 SINGLE n 1.092 0.0100 0.988 0.0200 +79V C14 H4 SINGLE n 1.092 0.0100 0.981 0.0200 +79V C11 H5 SINGLE n 1.085 0.0150 0.937 0.0200 +79V C12 H6 SINGLE n 1.085 0.0150 0.944 0.0150 +79V C13 H7 SINGLE n 1.092 0.0100 1.000 0.0100 +79V C01 H8 SINGLE n 1.085 0.0150 0.943 0.0175 +79V C02 H9 SINGLE n 1.085 0.0150 0.944 0.0200 +79V C03 H10 SINGLE n 1.085 0.0150 0.942 0.0161 +79V C06 H11 SINGLE n 1.085 0.0150 0.943 0.0157 +79V C08 H12 SINGLE n 1.085 0.0150 0.944 0.0150 +79V C09 H13 SINGLE n 1.085 0.0150 0.937 0.0200 +79V N15 H14 SINGLE n 1.018 0.0520 0.859 0.0200 +79V O20 H16 SINGLE n 0.972 0.0180 0.848 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -112,71 +154,72 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -79V O20 C19 C14 111.378 1.85 -79V O20 C19 H1 109.262 1.50 -79V O20 C19 H2 109.262 1.50 -79V C14 C19 H1 109.784 1.50 -79V C14 C19 H2 109.784 1.50 -79V H1 C19 H2 108.259 1.50 -79V C16 C17 N18 177.399 1.50 -79V C13 C16 N15 88.172 1.93 -79V C13 C16 C17 114.276 3.00 -79V C13 C16 H3 112.606 2.54 -79V N15 C16 C17 109.471 3.00 -79V N15 C16 H3 112.591 1.79 -79V C17 C16 H3 109.471 3.00 -79V C19 C14 C13 116.215 3.00 -79V C19 C14 N15 114.961 2.25 -79V C19 C14 H4 111.078 1.50 -79V C13 C14 N15 88.172 1.93 -79V C13 C14 H4 109.707 1.50 -79V N15 C14 H4 112.591 1.79 -79V C11 C10 C09 117.913 1.50 -79V C11 C10 C13 121.043 1.99 -79V C09 C10 C13 121.043 1.99 -79V C12 C11 C10 121.003 1.50 -79V C12 C11 H5 119.447 1.50 -79V C10 C11 H5 119.550 1.50 -79V C07 C12 C11 121.199 1.50 -79V C07 C12 H6 119.433 1.50 -79V C11 C12 H6 119.368 1.50 -79V C10 C13 C14 118.515 2.01 -79V C10 C13 C16 118.083 2.39 -79V C10 C13 H7 109.575 1.50 -79V C14 C13 C16 89.015 2.00 -79V C14 C13 H7 110.634 1.50 -79V C16 C13 H7 112.606 2.54 -79V C02 C01 C06 120.531 1.50 -79V C02 C01 H8 119.786 1.50 -79V C06 C01 H8 119.683 1.50 -79V C01 C02 C03 120.532 1.50 -79V C01 C02 H9 119.891 1.50 -79V C03 C02 H9 119.577 1.50 -79V C02 C03 C04 118.475 1.50 -79V C02 C03 H10 120.970 1.50 -79V C04 C03 H10 120.555 1.50 -79V C03 C04 C05 123.375 1.50 -79V C03 C04 F21 118.032 1.50 -79V C05 C04 F21 118.593 1.50 -79V C06 C05 C04 116.032 1.50 -79V C06 C05 C07 120.789 1.53 -79V C04 C05 C07 123.179 1.50 -79V C01 C06 C05 121.054 1.50 -79V C01 C06 H11 119.752 1.50 -79V C05 C06 H11 119.194 1.50 -79V C05 C07 C12 121.159 1.50 -79V C05 C07 C08 121.159 1.50 -79V C12 C07 C08 117.683 1.50 -79V C07 C08 C09 121.199 1.50 -79V C07 C08 H12 119.433 1.50 -79V C09 C08 H12 119.368 1.50 -79V C08 C09 C10 121.003 1.50 -79V C08 C09 H13 119.447 1.50 -79V C10 C09 H13 119.550 1.50 -79V C14 N15 C16 91.745 1.91 -79V C14 N15 H14 119.076 3.00 -79V C16 N15 H14 119.076 3.00 -79V C19 O20 H16 108.657 3.00 +79V O20 C19 C14 112.069 3.00 +79V O20 C19 H1 109.262 1.50 +79V O20 C19 H2 109.262 1.50 +79V C14 C19 H1 109.768 1.50 +79V C14 C19 H2 109.768 1.50 +79V H1 C19 H2 107.904 1.50 +79V C16 C17 N18 180.000 3.00 +79V C13 C16 N15 88.497 2.77 +79V C13 C16 C17 115.060 3.00 +79V C13 C16 H3 112.142 1.91 +79V N15 C16 C17 114.209 2.45 +79V N15 C16 H3 112.836 3.00 +79V C17 C16 H3 112.132 1.81 +79V C19 C14 C13 119.156 2.72 +79V C19 C14 N15 114.846 3.00 +79V C19 C14 H4 110.972 1.50 +79V C13 C14 N15 88.497 2.77 +79V C13 C14 H4 110.198 1.50 +79V N15 C14 H4 112.836 3.00 +79V C11 C10 C09 117.800 1.50 +79V C11 C10 C13 121.100 2.82 +79V C09 C10 C13 121.100 2.82 +79V C12 C11 C10 120.917 1.50 +79V C12 C11 H5 119.521 1.50 +79V C10 C11 H5 119.562 1.50 +79V C07 C12 C11 121.369 1.50 +79V C07 C12 H6 119.432 1.50 +79V C11 C12 H6 119.199 1.50 +79V C10 C13 C14 118.749 3.00 +79V C10 C13 C16 117.547 3.00 +79V C10 C13 H7 111.096 1.77 +79V C14 C13 C16 85.175 1.50 +79V C14 C13 H7 111.002 1.65 +79V C16 C13 H7 111.021 2.23 +79V C02 C01 C06 120.351 1.50 +79V C02 C01 H8 119.886 1.50 +79V C06 C01 H8 119.763 1.50 +79V C01 C02 C03 120.384 1.50 +79V C01 C02 H9 119.977 1.50 +79V C03 C02 H9 119.639 1.50 +79V C02 C03 C04 118.531 1.50 +79V C02 C03 H10 121.090 1.50 +79V C04 C03 H10 120.379 2.35 +79V C03 C04 C05 123.669 1.50 +79V C03 C04 F21 117.744 1.50 +79V C05 C04 F21 118.587 1.50 +79V C06 C05 C04 115.684 1.50 +79V C06 C05 C07 121.694 1.50 +79V C04 C05 C07 122.622 1.50 +79V C01 C06 C05 121.382 1.50 +79V C01 C06 H11 119.566 1.50 +79V C05 C06 H11 119.052 1.50 +79V C05 C07 C12 121.186 1.80 +79V C05 C07 C08 121.186 1.80 +79V C12 C07 C08 117.628 1.50 +79V C07 C08 C09 121.369 1.50 +79V C07 C08 H12 119.432 1.50 +79V C09 C08 H12 119.199 1.50 +79V C08 C09 C10 120.917 1.50 +79V C08 C09 H13 119.521 1.50 +79V C10 C09 H13 119.562 1.50 +79V C14 N15 C16 91.554 3.00 +79V C14 N15 H14 115.187 3.00 +79V C16 N15 H14 115.187 3.00 +79V C19 O20 H16 109.047 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -187,26 +230,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -79V sp3_sp3_25 C14 C19 O20 H16 180.000 10.0 3 -79V sp3_sp3_28 C13 C14 C19 O20 180.000 10.0 3 -79V const_10 C02 C03 C04 F21 180.000 10.0 2 -79V const_15 F21 C04 C05 C06 180.000 10.0 2 -79V const_17 C04 C05 C06 C01 0.000 10.0 2 -79V sp2_sp2_1 C06 C05 C07 C12 180.000 5.0 2 -79V const_35 C05 C07 C08 C09 180.000 10.0 2 -79V const_37 C07 C08 C09 C10 0.000 10.0 2 -79V sp3_sp3_39 C17 C16 N15 C14 60.000 10.0 3 -79V sp3_sp3_5 C10 C13 C16 C17 60.000 10.0 3 -79V sp3_sp3_21 C19 C14 N15 C16 -60.000 10.0 3 -79V sp3_sp3_14 C10 C13 C14 C19 -60.000 10.0 3 -79V const_45 C08 C09 C10 C11 0.000 10.0 2 -79V const_21 C09 C10 C11 C12 0.000 10.0 2 -79V sp2_sp3_1 C11 C10 C13 C14 150.000 10.0 6 -79V const_25 C10 C11 C12 C07 0.000 10.0 2 -79V const_31 C05 C07 C12 C11 180.000 10.0 2 -79V const_41 C02 C01 C06 C05 0.000 10.0 2 -79V const_sp2_sp2_1 C06 C01 C02 C03 0.000 5.0 2 -79V const_sp2_sp2_5 C01 C02 C03 C04 0.000 5.0 2 +79V sp3_sp3_1 C14 C19 O20 H16 180.000 10.0 3 +79V sp3_sp3_2 C13 C14 C19 O20 180.000 10.0 3 +79V const_0 C02 C03 C04 F21 180.000 0.0 1 +79V const_1 F21 C04 C05 C06 180.000 0.0 1 +79V const_2 C04 C05 C06 C01 0.000 0.0 1 +79V sp2_sp2_1 C06 C05 C07 C12 180.000 5.0 2 +79V const_3 C05 C07 C08 C09 180.000 0.0 1 +79V const_4 C07 C08 C09 C10 0.000 0.0 1 +79V sp3_sp3_3 C17 C16 N15 C14 60.000 10.0 3 +79V sp3_sp3_4 C10 C13 C16 C17 60.000 10.0 3 +79V sp3_sp3_5 C19 C14 N15 C16 -60.000 10.0 3 +79V sp3_sp3_6 C10 C13 C14 C19 -60.000 10.0 3 +79V const_5 C08 C09 C10 C11 0.000 0.0 1 +79V const_6 C09 C10 C11 C12 0.000 0.0 1 +79V sp2_sp3_1 C11 C10 C13 C14 150.000 20.0 6 +79V const_7 C10 C11 C12 C07 0.000 0.0 1 +79V const_8 C05 C07 C12 C11 180.000 0.0 1 +79V const_9 C02 C01 C06 C05 0.000 0.0 1 +79V const_10 C06 C01 C02 C03 0.000 0.0 1 +79V const_11 C01 C02 C03 C04 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -215,58 +259,83 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -79V chir_1 C16 N15 C17 C13 negative -79V chir_2 C14 N15 C19 C13 negative -79V chir_3 C13 C14 C16 C10 positive -79V chir_4 N15 C14 C16 H14 both +79V chir_1 C16 N15 C17 C13 negative +79V chir_2 C14 N15 C19 C13 negative +79V chir_3 C13 C14 C16 C10 positive +79V chir_4 N15 C14 C16 H14 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -79V plan-1 C01 0.020 -79V plan-1 C02 0.020 -79V plan-1 C03 0.020 -79V plan-1 C04 0.020 -79V plan-1 C05 0.020 -79V plan-1 C06 0.020 -79V plan-1 C07 0.020 -79V plan-1 F21 0.020 -79V plan-1 H10 0.020 -79V plan-1 H11 0.020 -79V plan-1 H8 0.020 -79V plan-1 H9 0.020 -79V plan-2 C05 0.020 -79V plan-2 C07 0.020 -79V plan-2 C08 0.020 -79V plan-2 C09 0.020 -79V plan-2 C10 0.020 -79V plan-2 C11 0.020 -79V plan-2 C12 0.020 -79V plan-2 C13 0.020 -79V plan-2 H12 0.020 -79V plan-2 H13 0.020 -79V plan-2 H5 0.020 -79V plan-2 H6 0.020 +79V plan-1 C01 0.020 +79V plan-1 C02 0.020 +79V plan-1 C03 0.020 +79V plan-1 C04 0.020 +79V plan-1 C05 0.020 +79V plan-1 C06 0.020 +79V plan-1 C07 0.020 +79V plan-1 F21 0.020 +79V plan-1 H10 0.020 +79V plan-1 H11 0.020 +79V plan-1 H8 0.020 +79V plan-1 H9 0.020 +79V plan-2 C05 0.020 +79V plan-2 C07 0.020 +79V plan-2 C08 0.020 +79V plan-2 C09 0.020 +79V plan-2 C10 0.020 +79V plan-2 C11 0.020 +79V plan-2 C12 0.020 +79V plan-2 C13 0.020 +79V plan-2 H12 0.020 +79V plan-2 H13 0.020 +79V plan-2 H5 0.020 +79V plan-2 H6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +79V ring-1 C01 YES +79V ring-1 C02 YES +79V ring-1 C03 YES +79V ring-1 C04 YES +79V ring-1 C05 YES +79V ring-1 C06 YES +79V ring-2 C10 YES +79V ring-2 C11 YES +79V ring-2 C12 YES +79V ring-2 C07 YES +79V ring-2 C08 YES +79V ring-2 C09 YES +79V ring-3 C16 NO +79V ring-3 C14 NO +79V ring-3 C13 NO +79V ring-3 N15 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -79V SMILES ACDLabs 12.01 C(C1NC(C#N)C1c3ccc(c2c(cccc2)F)cc3)O -79V InChI InChI 1.03 InChI=1S/C17H15FN2O/c18-14-4-2-1-3-13(14)11-5-7-12(8-6-11)17-15(9-19)20-16(17)10-21/h1-8,15-17,20-21H,10H2/t15-,16-,17-/m0/s1 -79V InChIKey InChI 1.03 RECLLIAWOQFAMC-ULQDDVLXSA-N -79V SMILES_CANONICAL CACTVS 3.385 OC[C@@H]1N[C@@H](C#N)[C@@H]1c2ccc(cc2)c3ccccc3F -79V SMILES CACTVS 3.385 OC[CH]1N[CH](C#N)[CH]1c2ccc(cc2)c3ccccc3F -79V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1ccc(c(c1)c2ccc(cc2)[C@@H]3[C@@H](N[C@H]3C#N)CO)F -79V SMILES "OpenEye OEToolkits" 2.0.6 c1ccc(c(c1)c2ccc(cc2)C3C(NC3C#N)CO)F +79V SMILES ACDLabs 12.01 "C(C1NC(C#N)C1c3ccc(c2c(cccc2)F)cc3)O" +79V InChI InChI 1.03 "InChI=1S/C17H15FN2O/c18-14-4-2-1-3-13(14)11-5-7-12(8-6-11)17-15(9-19)20-16(17)10-21/h1-8,15-17,20-21H,10H2/t15-,16-,17-/m0/s1" +79V InChIKey InChI 1.03 RECLLIAWOQFAMC-ULQDDVLXSA-N +79V SMILES_CANONICAL CACTVS 3.385 "OC[C@@H]1N[C@@H](C#N)[C@@H]1c2ccc(cc2)c3ccccc3F" +79V SMILES CACTVS 3.385 "OC[CH]1N[CH](C#N)[CH]1c2ccc(cc2)c3ccccc3F" +79V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)c2ccc(cc2)[C@@H]3[C@@H](N[C@H]3C#N)CO)F" +79V SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)c2ccc(cc2)C3C(NC3C#N)CO)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -79V acedrg 243 "dictionary generator" -79V acedrg_database 11 "data source" -79V rdkit 2017.03.2 "Chemoinformatics tool" -79V refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +79V acedrg 326 "dictionary generator" +79V acedrg_database 12 "data source" +79V rdkit 2023.03.3 "Chemoinformatics tool" +79V servalcat 0.4.120 'optimization tool' diff --git a/7/7AC.cif b/7/7AC.cif index 50d0f0b0d..ad2884fd7 100644 --- a/7/7AC.cif +++ b/7/7AC.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,99 +7,140 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -7AC 7AC 7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-benzimidazole-5-carbonitrile NON-POLYMER 34 21 . -# +7AC 7AC "7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-benzimidazole-5-carbonitrile" NON-POLYMER 34 21 . + data_comp_7AC -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7AC C5 C CR56 0 -1.069 -2.643 20.709 -7AC C6 C CR16 0 -0.329 -3.520 19.908 -7AC C7 C CR6 0 0.786 -4.157 20.448 -7AC C8 C CSP 0 1.527 -5.053 19.602 -7AC C10 C CR6 0 1.172 -3.928 21.784 -7AC C13 C CR16 0 3.355 -6.572 23.396 -7AC C15 C CR16 0 4.785 -4.797 22.670 -7AC C21 C CR56 0 -0.709 -2.395 22.042 -7AC C1 C CH3 0 -1.749 -0.897 23.839 -7AC N2 N NR5 0 -1.654 -1.491 22.510 -7AC C3 C CR15 0 -2.491 -1.257 21.484 -7AC N4 N NRD5 0 -2.204 -1.906 20.385 -7AC N9 N NSP 0 2.112 -5.730 18.881 -7AC C11 C CR6 0 2.379 -4.643 22.296 -7AC C12 C CR16 0 2.249 -5.888 22.913 -7AC C14 C CR16 0 4.616 -6.025 23.273 -7AC C16 C CR6 0 3.666 -4.113 22.185 -7AC CL17 CL CL 0 3.927 -2.571 21.433 -7AC C18 C CR6 0 0.419 -3.040 22.596 -7AC C19 C CH2 0 0.833 -2.790 24.032 -7AC N20 N NT2 0 1.610 -1.557 24.198 -7AC H6 H H 0 -0.581 -3.679 19.013 -7AC H13 H H 0 3.244 -7.412 23.810 -7AC H15 H H 0 5.641 -4.424 22.586 -7AC H1 H H 0 -2.423 -0.202 23.834 -7AC H1A H H 0 -0.895 -0.513 24.085 -7AC H1B H H 0 -1.995 -1.577 24.482 -7AC H3 H H 0 -3.227 -0.670 21.553 -7AC H12 H H 0 1.392 -6.269 23.001 -7AC H14 H H 0 5.363 -6.489 23.601 -7AC H19 H H 0 1.375 -3.534 24.361 -7AC H19A H H 0 0.037 -2.739 24.596 -7AC HN20 H H 0 1.856 -1.544 25.131 -7AC HN2A H H 0 2.419 -1.705 23.692 +7AC C5 C5 C CR56 0 -0.955 -2.629 20.723 +7AC C6 C6 C CR16 0 -0.254 -3.532 19.931 +7AC C7 C7 C CR6 0 0.831 -4.195 20.442 +7AC C8 C8 C CSP 0 1.496 -5.145 19.593 +7AC C10 C10 C CR6 0 1.165 -4.064 21.806 +7AC C13 C13 C CR16 0 3.413 -6.505 23.658 +7AC C15 C15 C CR16 0 4.798 -5.133 22.297 +7AC C21 C21 C CR56 0 -0.600 -2.403 22.063 +7AC C1 C1 C CH3 0 -1.659 -0.810 23.825 +7AC N2 N2 N NH0 0 -1.517 -1.452 22.520 +7AC C3 C3 C CR15 0 -2.318 -1.182 21.473 +7AC N4 N4 N N20 0 -2.046 -1.843 20.382 +7AC N9 N9 N NSP 0 2.025 -5.901 18.918 +7AC C11 C11 C CR6 0 2.385 -4.821 22.247 +7AC C12 C12 C CR16 0 2.296 -5.819 23.217 +7AC C14 C14 C CR16 0 4.659 -6.151 23.204 +7AC C16 C16 C CR6 0 3.672 -4.458 21.847 +7AC CL17 CL17 CL CL 0 3.928 -3.181 20.702 +7AC C18 C18 C CR6 0 0.502 -3.121 22.618 +7AC C19 C19 C CH2 0 0.922 -2.891 24.062 +7AC N20 N20 N N32 0 1.837 -1.782 24.269 +7AC H6 H6 H H 0 -0.507 -3.667 19.034 +7AC H13 H13 H H 0 3.319 -7.206 24.282 +7AC H15 H15 H H 0 5.649 -4.890 21.985 +7AC H1 H1 H H 0 -2.360 -0.141 23.787 +7AC H1A H1A H H 0 -0.826 -0.380 24.067 +7AC H1B H1B H H 0 -1.886 -1.477 24.490 +7AC H3 H3 H H 0 -3.027 -0.561 21.528 +7AC H12 H12 H H 0 1.447 -6.082 23.520 +7AC H14 H14 H H 0 5.420 -6.608 23.513 +7AC H19 H19 H H 0 1.340 -3.691 24.413 +7AC H19A H19A H H 0 0.127 -2.734 24.599 +7AC HN20 HN20 H H 0 2.003 -1.695 25.151 +7AC HN2A HN2A H H 0 1.457 -1.022 23.971 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7AC C5 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +7AC C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|N<3>,3|C<3>} +7AC C7 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]2)(CN){1|C<4>,1|N<2>,3|C<3>} +7AC C8 C(C[6a]C[6a]2)(N) +7AC C10 C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]2)(C[6a]C[6a]C){1|Cl<1>,1|N<3>,2|H<1>,3|C<3>} +7AC C13 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +7AC C15 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +7AC C21 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]C){2|C<3>,2|H<1>} +7AC C1 C(N[5a]C[5a,6a]C[5a])(H)3 +7AC N2 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3){1|C<4>,2|C<3>} +7AC C3 C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>} +7AC N4 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>} +7AC N9 N(CC[6a]) +7AC C11 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,1|C<4>,2|H<1>,3|C<3>} +7AC C12 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|Cl<1>,1|H<1>,3|C<3>} +7AC C14 C[6a](C[6a]C[6a]H)2(H){1|Cl<1>,1|C<3>,1|H<1>} +7AC C16 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(Cl){2|H<1>,3|C<3>} +7AC CL17 Cl(C[6a]C[6a]2) +7AC C18 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]2)(CHHN){1|C<2>,1|C<4>,1|N<2>,4|C<3>} +7AC C19 C(C[6a]C[5a,6a]C[6a])(NHH)(H)2 +7AC N20 N(CC[6a]HH)(H)2 +7AC H6 H(C[6a]C[5a,6a]C[6a]) +7AC H13 H(C[6a]C[6a]2) +7AC H15 H(C[6a]C[6a]2) +7AC H1 H(CN[5a]HH) +7AC H1A H(CN[5a]HH) +7AC H1B H(CN[5a]HH) +7AC H3 H(C[5a]N[5a]2) +7AC H12 H(C[6a]C[6a]2) +7AC H14 H(C[6a]C[6a]2) +7AC H19 H(CC[6a]HN) +7AC H19A H(CC[6a]HN) +7AC HN20 H(NCH) +7AC HN2A H(NCH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7AC C5 C6 DOUBLE y 1.397 0.0114 1.397 0.0114 -7AC C5 C21 SINGLE y 1.397 0.0100 1.397 0.0100 -7AC C5 N4 SINGLE y 1.392 0.0100 1.392 0.0100 -7AC C6 C7 SINGLE y 1.392 0.0100 1.392 0.0100 -7AC C7 C8 SINGLE n 1.436 0.0100 1.436 0.0100 -7AC C7 C10 DOUBLE y 1.401 0.0122 1.401 0.0122 -7AC C8 N9 TRIPLE n 1.149 0.0200 1.149 0.0200 -7AC C10 C11 SINGLE n 1.490 0.0100 1.490 0.0100 -7AC C10 C18 SINGLE y 1.403 0.0125 1.403 0.0125 -7AC C13 C12 DOUBLE y 1.384 0.0100 1.384 0.0100 -7AC C13 C14 SINGLE y 1.376 0.0119 1.376 0.0119 -7AC C15 C14 DOUBLE y 1.372 0.0132 1.372 0.0132 -7AC C15 C16 SINGLE y 1.389 0.0153 1.389 0.0153 -7AC C21 N2 SINGLE y 1.381 0.0103 1.381 0.0103 -7AC C21 C18 DOUBLE y 1.401 0.0100 1.401 0.0100 -7AC C1 N2 SINGLE n 1.458 0.0100 1.458 0.0100 -7AC N2 C3 SINGLE y 1.345 0.0124 1.345 0.0124 -7AC C3 N4 DOUBLE y 1.311 0.0100 1.311 0.0100 -7AC C11 C12 SINGLE y 1.392 0.0100 1.392 0.0100 -7AC C11 C16 DOUBLE y 1.391 0.0100 1.391 0.0100 -7AC C16 CL17 SINGLE n 1.734 0.0169 1.734 0.0169 -7AC C18 C19 SINGLE n 1.510 0.0100 1.510 0.0100 -7AC C19 N20 SINGLE n 1.467 0.0144 1.467 0.0144 -7AC C6 H6 SINGLE n 1.082 0.0130 0.943 0.0169 -7AC C13 H13 SINGLE n 1.082 0.0130 0.943 0.0180 -7AC C15 H15 SINGLE n 1.082 0.0130 0.938 0.0140 -7AC C1 H1 SINGLE n 1.089 0.0100 0.968 0.0155 -7AC C1 H1A SINGLE n 1.089 0.0100 0.968 0.0155 -7AC C1 H1B SINGLE n 1.089 0.0100 0.968 0.0155 -7AC C3 H3 SINGLE n 1.082 0.0130 0.944 0.0193 -7AC C12 H12 SINGLE n 1.082 0.0130 0.942 0.0100 -7AC C14 H14 SINGLE n 1.082 0.0130 0.939 0.0165 -7AC C19 H19 SINGLE n 1.089 0.0100 0.981 0.0172 -7AC C19 H19A SINGLE n 1.089 0.0100 0.981 0.0172 -7AC N20 HN20 SINGLE n 1.036 0.0160 0.965 0.0200 -7AC N20 HN2A SINGLE n 1.036 0.0160 0.965 0.0200 +7AC C5 C6 DOUBLE y 1.397 0.0119 1.397 0.0119 +7AC C5 C21 SINGLE y 1.399 0.0110 1.399 0.0110 +7AC C5 N4 SINGLE y 1.391 0.0100 1.391 0.0100 +7AC C6 C7 SINGLE y 1.376 0.0100 1.376 0.0100 +7AC C7 C8 SINGLE n 1.436 0.0100 1.436 0.0100 +7AC C7 C10 DOUBLE y 1.407 0.0131 1.407 0.0131 +7AC C8 N9 TRIPLE n 1.143 0.0104 1.143 0.0104 +7AC C10 C11 SINGLE n 1.493 0.0100 1.493 0.0100 +7AC C10 C18 SINGLE y 1.392 0.0111 1.392 0.0111 +7AC C13 C12 DOUBLE y 1.384 0.0105 1.384 0.0105 +7AC C13 C14 SINGLE y 1.375 0.0114 1.375 0.0114 +7AC C15 C14 DOUBLE y 1.372 0.0135 1.372 0.0135 +7AC C15 C16 SINGLE y 1.387 0.0100 1.387 0.0100 +7AC C21 N2 SINGLE y 1.381 0.0107 1.381 0.0107 +7AC C21 C18 DOUBLE y 1.408 0.0112 1.408 0.0112 +7AC C1 N2 SINGLE n 1.457 0.0114 1.457 0.0114 +7AC N2 C3 SINGLE y 1.345 0.0158 1.345 0.0158 +7AC C3 N4 DOUBLE y 1.310 0.0100 1.310 0.0100 +7AC C11 C12 SINGLE y 1.392 0.0100 1.392 0.0100 +7AC C11 C16 DOUBLE y 1.390 0.0100 1.390 0.0100 +7AC C16 CL17 SINGLE n 1.731 0.0172 1.731 0.0172 +7AC C18 C19 SINGLE n 1.512 0.0109 1.512 0.0109 +7AC C19 N20 SINGLE n 1.452 0.0200 1.452 0.0200 +7AC C6 H6 SINGLE n 1.085 0.0150 0.942 0.0197 +7AC C13 H13 SINGLE n 1.085 0.0150 0.943 0.0175 +7AC C15 H15 SINGLE n 1.085 0.0150 0.938 0.0164 +7AC C1 H1 SINGLE n 1.092 0.0100 0.969 0.0168 +7AC C1 H1A SINGLE n 1.092 0.0100 0.969 0.0168 +7AC C1 H1B SINGLE n 1.092 0.0100 0.969 0.0168 +7AC C3 H3 SINGLE n 1.085 0.0150 0.944 0.0200 +7AC C12 H12 SINGLE n 1.085 0.0150 0.939 0.0102 +7AC C14 H14 SINGLE n 1.085 0.0150 0.940 0.0189 +7AC C19 H19 SINGLE n 1.092 0.0100 0.979 0.0183 +7AC C19 H19A SINGLE n 1.092 0.0100 0.979 0.0183 +7AC N20 HN20 SINGLE n 1.018 0.0520 0.902 0.0200 +7AC N20 HN2A SINGLE n 1.018 0.0520 0.902 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -108,65 +148,66 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7AC C6 C5 C21 120.737 1.50 -7AC C6 C5 N4 130.031 1.50 -7AC C21 C5 N4 109.232 1.50 -7AC C5 C6 C7 118.694 1.50 -7AC C5 C6 H6 120.771 1.50 -7AC C7 C6 H6 120.535 1.50 -7AC C6 C7 C8 118.794 1.50 -7AC C6 C7 C10 120.723 1.50 -7AC C8 C7 C10 120.483 1.71 -7AC C7 C8 N9 177.968 1.50 -7AC C7 C10 C11 119.156 1.64 -7AC C7 C10 C18 120.197 1.50 -7AC C11 C10 C18 120.647 2.46 -7AC C12 C13 C14 120.245 1.50 -7AC C12 C13 H13 119.826 1.50 -7AC C14 C13 H13 119.929 1.50 -7AC C14 C15 C16 119.126 1.50 -7AC C14 C15 H15 120.435 1.50 -7AC C16 C15 H15 120.441 1.50 -7AC C5 C21 N2 105.932 1.50 -7AC C5 C21 C18 120.237 1.50 -7AC N2 C21 C18 133.832 1.50 -7AC N2 C1 H1 109.470 1.50 -7AC N2 C1 H1A 109.470 1.50 -7AC N2 C1 H1B 109.470 1.50 -7AC H1 C1 H1A 109.427 1.50 -7AC H1 C1 H1B 109.427 1.50 -7AC H1A C1 H1B 109.427 1.50 -7AC C21 N2 C1 126.267 1.65 -7AC C21 N2 C3 106.315 1.50 -7AC C1 N2 C3 127.418 1.50 -7AC N2 C3 N4 114.433 1.50 -7AC N2 C3 H3 122.702 1.50 -7AC N4 C3 H3 122.866 1.50 -7AC C5 N4 C3 104.089 1.50 -7AC C10 C11 C12 120.476 1.52 -7AC C10 C11 C16 122.153 1.50 -7AC C12 C11 C16 117.372 1.50 -7AC C13 C12 C11 121.286 1.50 -7AC C13 C12 H12 119.531 1.50 -7AC C11 C12 H12 119.183 1.50 -7AC C13 C14 C15 120.289 1.50 -7AC C13 C14 H14 119.976 1.50 -7AC C15 C14 H14 119.735 1.50 -7AC C15 C16 C11 121.681 1.50 -7AC C15 C16 CL17 117.960 1.50 -7AC C11 C16 CL17 120.359 1.50 -7AC C10 C18 C21 119.413 1.50 -7AC C10 C18 C19 119.841 1.88 -7AC C21 C18 C19 120.746 2.87 -7AC C18 C19 N20 112.424 2.20 -7AC C18 C19 H19 108.989 1.50 -7AC C18 C19 H19A 108.989 1.50 -7AC N20 C19 H19 107.542 2.93 -7AC N20 C19 H19A 107.542 2.93 -7AC H19 C19 H19A 107.838 1.50 -7AC C19 N20 HN20 104.789 3.00 -7AC C19 N20 HN2A 104.789 3.00 -7AC HN20 N20 HN2A 107.163 3.00 +7AC C6 C5 C21 120.633 1.50 +7AC C6 C5 N4 130.253 1.50 +7AC C21 C5 N4 109.114 1.50 +7AC C5 C6 C7 119.953 1.50 +7AC C5 C6 H6 120.132 1.50 +7AC C7 C6 H6 119.915 1.50 +7AC C6 C7 C8 119.104 1.50 +7AC C6 C7 C10 120.250 3.00 +7AC C8 C7 C10 120.645 2.63 +7AC C7 C8 N9 180.000 3.00 +7AC C7 C10 C11 119.850 3.00 +7AC C7 C10 C18 120.077 1.95 +7AC C11 C10 C18 120.073 1.50 +7AC C12 C13 C14 120.202 1.50 +7AC C12 C13 H13 119.838 1.50 +7AC C14 C13 H13 119.960 1.50 +7AC C14 C15 C16 119.079 1.50 +7AC C14 C15 H15 120.513 1.50 +7AC C16 C15 H15 120.409 1.50 +7AC C5 C21 N2 105.943 1.50 +7AC C5 C21 C18 120.144 1.68 +7AC N2 C21 C18 133.912 1.50 +7AC N2 C1 H1 109.439 1.50 +7AC N2 C1 H1A 109.439 1.50 +7AC N2 C1 H1B 109.439 1.50 +7AC H1 C1 H1A 109.437 2.37 +7AC H1 C1 H1B 109.437 2.37 +7AC H1A C1 H1B 109.437 2.37 +7AC C21 N2 C1 126.328 2.71 +7AC C21 N2 C3 106.258 1.50 +7AC C1 N2 C3 127.413 1.50 +7AC N2 C3 N4 114.437 1.50 +7AC N2 C3 H3 122.591 1.50 +7AC N4 C3 H3 122.972 1.50 +7AC C5 N4 C3 104.248 1.50 +7AC C10 C11 C12 120.617 2.79 +7AC C10 C11 C16 121.949 1.50 +7AC C12 C11 C16 117.433 1.50 +7AC C13 C12 C11 121.442 1.50 +7AC C13 C12 H12 119.476 1.50 +7AC C11 C12 H12 119.082 1.50 +7AC C13 C14 C15 120.264 1.50 +7AC C13 C14 H14 120.000 1.50 +7AC C15 C14 H14 119.734 1.50 +7AC C15 C16 C11 121.582 1.50 +7AC C15 C16 CL17 118.062 1.50 +7AC C11 C16 CL17 120.356 1.50 +7AC C10 C18 C21 118.943 1.97 +7AC C10 C18 C19 120.514 3.00 +7AC C21 C18 C19 120.543 3.00 +7AC C18 C19 N20 115.819 3.00 +7AC C18 C19 H19 108.635 1.50 +7AC C18 C19 H19A 108.635 1.50 +7AC N20 C19 H19 108.258 1.50 +7AC N20 C19 H19A 108.258 1.50 +7AC H19 C19 H19A 107.846 1.50 +7AC C19 N20 HN20 109.190 1.50 +7AC C19 N20 HN2A 109.190 1.50 +7AC HN20 N20 HN2A 108.471 2.31 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -177,78 +218,109 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7AC const_sp2_sp2_1 C21 C5 C6 C7 0.000 5.0 2 -7AC const_56 C6 C5 N4 C3 180.000 10.0 2 -7AC const_42 N2 C21 C5 C6 180.000 10.0 2 -7AC const_53 N2 C3 N4 C5 0.000 10.0 2 -7AC const_27 C10 C11 C12 C13 180.000 10.0 2 -7AC const_32 C10 C11 C16 CL17 0.000 10.0 2 -7AC sp2_sp3_8 C10 C18 C19 N20 -90.000 10.0 6 -7AC sp3_sp3_1 C18 C19 N20 HN20 180.000 10.0 3 -7AC const_sp2_sp2_6 C5 C6 C7 C8 180.000 5.0 2 -7AC other_tor_1 N9 C8 C7 C6 90.000 10.0 1 -7AC const_12 C11 C10 C7 C8 0.000 10.0 2 -7AC sp2_sp2_1 C7 C10 C11 C12 180.000 5.0 2 -7AC const_14 C7 C10 C18 C19 180.000 10.0 2 -7AC const_21 C11 C12 C13 C14 0.000 10.0 2 -7AC const_57 C12 C13 C14 C15 0.000 10.0 2 -7AC const_37 C13 C14 C15 C16 0.000 10.0 2 -7AC const_34 C14 C15 C16 CL17 180.000 10.0 2 -7AC const_19 C19 C18 C21 C5 180.000 10.0 2 -7AC const_46 C5 C21 N2 C1 180.000 10.0 2 -7AC sp2_sp3_1 C21 N2 C1 H1 150.000 10.0 6 -7AC const_50 N4 C3 N2 C1 180.000 10.0 2 +7AC const_0 C21 C5 C6 C7 0.000 0.0 1 +7AC const_1 C6 C5 N4 C3 180.000 0.0 1 +7AC const_2 N2 C21 C5 C6 180.000 0.0 1 +7AC const_3 N2 C3 N4 C5 0.000 0.0 1 +7AC const_4 C10 C11 C12 C13 180.000 0.0 1 +7AC const_5 C10 C11 C16 CL17 0.000 0.0 1 +7AC sp2_sp3_1 C10 C18 C19 N20 -90.000 20.0 6 +7AC sp3_sp3_1 C18 C19 N20 HN20 180.000 10.0 3 +7AC const_6 C5 C6 C7 C8 180.000 0.0 1 +7AC const_7 C11 C10 C7 C8 0.000 0.0 1 +7AC sp2_sp2_1 C7 C10 C11 C12 180.000 5.0 2 +7AC const_8 C7 C10 C18 C19 180.000 0.0 1 +7AC const_9 C11 C12 C13 C14 0.000 0.0 1 +7AC const_10 C12 C13 C14 C15 0.000 0.0 1 +7AC const_11 C13 C14 C15 C16 0.000 0.0 1 +7AC const_12 C14 C15 C16 CL17 180.000 0.0 1 +7AC const_13 C19 C18 C21 C5 180.000 0.0 1 +7AC const_14 C5 C21 N2 C1 180.000 0.0 1 +7AC sp2_sp3_2 C21 N2 C1 H1 150.000 20.0 6 +7AC const_15 N4 C3 N2 C1 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -7AC plan-1 C1 0.020 -7AC plan-1 C10 0.020 -7AC plan-1 C11 0.020 -7AC plan-1 C18 0.020 -7AC plan-1 C19 0.020 -7AC plan-1 C21 0.020 -7AC plan-1 C3 0.020 -7AC plan-1 C5 0.020 -7AC plan-1 C6 0.020 -7AC plan-1 C7 0.020 -7AC plan-1 C8 0.020 -7AC plan-1 H3 0.020 -7AC plan-1 H6 0.020 -7AC plan-1 N2 0.020 -7AC plan-1 N4 0.020 -7AC plan-2 C10 0.020 -7AC plan-2 C11 0.020 -7AC plan-2 C12 0.020 -7AC plan-2 C13 0.020 -7AC plan-2 C14 0.020 -7AC plan-2 C15 0.020 -7AC plan-2 C16 0.020 -7AC plan-2 CL17 0.020 -7AC plan-2 H12 0.020 -7AC plan-2 H13 0.020 -7AC plan-2 H14 0.020 -7AC plan-2 H15 0.020 +7AC plan-1 C1 0.020 +7AC plan-1 C18 0.020 +7AC plan-1 C21 0.020 +7AC plan-1 C3 0.020 +7AC plan-1 C5 0.020 +7AC plan-1 C6 0.020 +7AC plan-1 H3 0.020 +7AC plan-1 N2 0.020 +7AC plan-1 N4 0.020 +7AC plan-2 C10 0.020 +7AC plan-2 C11 0.020 +7AC plan-2 C18 0.020 +7AC plan-2 C19 0.020 +7AC plan-2 C21 0.020 +7AC plan-2 C5 0.020 +7AC plan-2 C6 0.020 +7AC plan-2 C7 0.020 +7AC plan-2 C8 0.020 +7AC plan-2 H6 0.020 +7AC plan-2 N2 0.020 +7AC plan-2 N4 0.020 +7AC plan-3 C10 0.020 +7AC plan-3 C11 0.020 +7AC plan-3 C12 0.020 +7AC plan-3 C13 0.020 +7AC plan-3 C14 0.020 +7AC plan-3 C15 0.020 +7AC plan-3 C16 0.020 +7AC plan-3 CL17 0.020 +7AC plan-3 H12 0.020 +7AC plan-3 H13 0.020 +7AC plan-3 H14 0.020 +7AC plan-3 H15 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7AC ring-1 C5 YES +7AC ring-1 C21 YES +7AC ring-1 N2 YES +7AC ring-1 C3 YES +7AC ring-1 N4 YES +7AC ring-2 C5 YES +7AC ring-2 C6 YES +7AC ring-2 C7 YES +7AC ring-2 C10 YES +7AC ring-2 C21 YES +7AC ring-2 C18 YES +7AC ring-3 C13 YES +7AC ring-3 C15 YES +7AC ring-3 C11 YES +7AC ring-3 C12 YES +7AC ring-3 C14 YES +7AC ring-3 C16 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -7AC SMILES ACDLabs 10.04 Clc3ccccc3c1c(C#N)cc2ncn(c2c1CN)C -7AC SMILES_CANONICAL CACTVS 3.341 Cn1cnc2cc(C#N)c(c(CN)c12)c3ccccc3Cl -7AC SMILES CACTVS 3.341 Cn1cnc2cc(C#N)c(c(CN)c12)c3ccccc3Cl -7AC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1cnc2c1c(c(c(c2)C#N)c3ccccc3Cl)CN -7AC SMILES "OpenEye OEToolkits" 1.5.0 Cn1cnc2c1c(c(c(c2)C#N)c3ccccc3Cl)CN -7AC InChI InChI 1.03 InChI=1S/C16H13ClN4/c1-21-9-20-14-6-10(7-18)15(12(8-19)16(14)21)11-4-2-3-5-13(11)17/h2-6,9H,8,19H2,1H3 -7AC InChIKey InChI 1.03 YJLVMTVZVJSNHG-UHFFFAOYSA-N +7AC SMILES ACDLabs 10.04 "Clc3ccccc3c1c(C#N)cc2ncn(c2c1CN)C" +7AC SMILES_CANONICAL CACTVS 3.341 "Cn1cnc2cc(C#N)c(c(CN)c12)c3ccccc3Cl" +7AC SMILES CACTVS 3.341 "Cn1cnc2cc(C#N)c(c(CN)c12)c3ccccc3Cl" +7AC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cn1cnc2c1c(c(c(c2)C#N)c3ccccc3Cl)CN" +7AC SMILES "OpenEye OEToolkits" 1.5.0 "Cn1cnc2c1c(c(c(c2)C#N)c3ccccc3Cl)CN" +7AC InChI InChI 1.03 "InChI=1S/C16H13ClN4/c1-21-9-20-14-6-10(7-18)15(12(8-19)16(14)21)11-4-2-3-5-13(11)17/h2-6,9H,8,19H2,1H3" +7AC InChIKey InChI 1.03 YJLVMTVZVJSNHG-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7AC acedrg 243 "dictionary generator" -7AC acedrg_database 11 "data source" -7AC rdkit 2017.03.2 "Chemoinformatics tool" -7AC refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7AC acedrg 326 "dictionary generator" +7AC acedrg_database 12 "data source" +7AC rdkit 2023.03.3 "Chemoinformatics tool" +7AC servalcat 0.4.120 'optimization tool' diff --git a/7/7AX.cif b/7/7AX.cif index afd488082..8f0dec605 100644 --- a/7/7AX.cif +++ b/7/7AX.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,126 +7,180 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -7AX 7AX 7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile NON-POLYMER 47 30 . -# +7AX 7AX "7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile" NON-POLYMER 47 30 . + data_comp_7AX -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7AX CAH C CR16 0 412.995 -6.153 325.136 -7AX CAI C CR66 0 412.694 -4.771 325.116 -7AX CAJ C CR66 0 412.015 -4.236 323.984 -7AX CAK C CR16 0 411.664 -5.109 322.921 -7AX CAL C CR6 0 411.981 -6.436 322.993 -7AX CAM C CR16 0 412.649 -6.972 324.102 -7AX CAY C CR16 0 413.042 -3.899 326.176 -7AX CAZ C CR16 0 412.735 -2.570 326.121 -7AX CBA C CR6 0 412.065 -2.024 325.013 -7AX CBB C CR16 0 411.712 -2.849 323.961 -7AX CBC C CSP 0 411.750 -0.620 324.973 -7AX NBD N NSP 0 411.541 0.512 324.935 -7AX C0P C CR16 0 409.414 -10.375 322.822 -7AX C00 C CR16 0 411.140 -7.140 318.367 -7AX C0D C CH2 0 409.234 -9.089 319.658 -7AX C0E C CH2 0 408.345 -9.757 320.678 -7AX C0K C CR6 0 409.390 -11.970 321.026 -7AX C0N C CR6 0 410.441 -12.520 323.194 -7AX C0O C CR16 0 410.072 -11.209 323.649 -7AX N0H N NR6 0 409.069 -10.718 321.538 -7AX N0M N NR6 0 410.064 -12.801 321.893 -7AX O0A O O2 0 411.669 -7.349 321.986 -7AX O0B O O2 0 409.748 -7.884 320.228 -7AX O0Q O O 0 409.109 -12.324 319.889 -7AX O0S O O 0 411.042 -13.371 323.852 -7AX C01 C CR16 0 412.362 -6.628 317.938 -7AX C02 C CR16 0 413.351 -6.356 318.852 -7AX C03 C CR16 0 413.137 -6.592 320.207 -7AX C04 C CR6 0 411.929 -7.097 320.641 -7AX C05 C CR6 0 410.915 -7.380 319.719 -7AX H1 H H 0 413.444 -6.516 325.879 -7AX H2 H H 0 411.215 -4.767 322.167 -7AX H3 H H 0 412.858 -7.888 324.135 -7AX H4 H H 0 413.494 -4.244 326.933 -7AX H5 H H 0 412.978 -2.009 326.842 -7AX H6 H H 0 411.261 -2.488 323.213 -7AX H7 H H 0 409.183 -9.527 323.137 -7AX H8 H H 0 410.463 -7.327 317.740 -7AX H9 H H 0 408.710 -8.882 318.843 -7AX H10 H H 0 409.975 -9.696 319.406 -7AX H11 H H 0 407.620 -10.227 320.210 -7AX H12 H H 0 407.930 -9.067 321.242 -7AX H13 H H 0 410.288 -10.937 324.517 -7AX H14 H H 0 410.276 -13.606 321.575 -7AX H15 H H 0 412.507 -6.469 317.020 -7AX H16 H H 0 414.179 -6.008 318.563 -7AX H17 H H 0 413.819 -6.404 320.829 +7AX CAH C1 C CR16 0 412.186 -6.099 325.327 +7AX CAI C2 C CR66 0 412.418 -4.706 325.286 +7AX CAJ C3 C CR66 0 412.366 -4.048 324.032 +7AX CAK C4 C CR16 0 412.089 -4.813 322.875 +7AX CAL C5 C CR6 0 411.853 -6.151 322.965 +7AX CAM C6 C CR16 0 411.916 -6.811 324.199 +7AX CAY C7 C CR16 0 412.698 -3.946 326.445 +7AX CAZ C8 C CR16 0 412.916 -2.602 326.367 +7AX CBA C9 C CR6 0 412.865 -1.947 325.116 +7AX CBB C10 C CR16 0 412.596 -2.655 323.977 +7AX CBC C11 C CSP 0 413.097 -0.525 325.049 +7AX NBD N1 N NSP 0 413.281 0.602 324.997 +7AX C0P C12 C CR16 0 409.495 -10.465 322.799 +7AX C00 C13 C CR16 0 411.307 -7.630 318.305 +7AX C0D C14 C CH2 0 409.104 -9.177 319.659 +7AX C0E C15 C CH2 0 408.293 -9.885 320.720 +7AX C0K C16 C CR6 0 409.380 -12.085 321.035 +7AX C0N C17 C CR6 0 410.560 -12.579 323.143 +7AX C0O C18 C CR16 0 410.200 -11.264 323.589 +7AX N0H N2 N NH0 0 409.080 -10.823 321.547 +7AX N0M N3 N NH1 0 410.112 -12.891 321.875 +7AX O0A O1 O O 0 411.588 -6.998 321.873 +7AX O0B O2 O O 0 410.076 -8.361 320.337 +7AX O0Q O3 O O 0 409.034 -12.463 319.926 +7AX O0S O4 O O 0 411.209 -13.408 323.784 +7AX C01 C19 C CR16 0 412.348 -6.872 317.789 +7AX C02 C20 C CR16 0 413.147 -6.145 318.620 +7AX C03 C21 C CR16 0 412.929 -6.167 319.987 +7AX C04 C22 C CR6 0 411.869 -6.884 320.505 +7AX C05 C23 C CR6 0 411.067 -7.673 319.678 +7AX H1 H1 H H 0 412.217 -6.545 326.155 +7AX H2 H2 H H 0 412.044 -4.382 322.041 +7AX H3 H3 H H 0 411.765 -7.738 324.251 +7AX H4 H4 H H 0 412.733 -4.375 327.285 +7AX H5 H5 H H 0 413.101 -2.112 327.153 +7AX H6 H6 H H 0 412.563 -2.215 323.143 +7AX H7 H7 H H 0 409.276 -9.613 323.115 +7AX H8 H8 H H 0 410.766 -8.127 317.716 +7AX H9 H9 H H 0 409.559 -9.836 319.081 +7AX H10 H10 H H 0 408.522 -8.610 319.098 +7AX H11 H11 H H 0 407.566 -10.376 320.286 +7AX H12 H12 H H 0 407.880 -9.212 321.299 +7AX H13 H13 H H 0 410.465 -10.970 324.440 +7AX H14 H14 H H 0 410.309 -13.682 321.566 +7AX H15 H15 H H 0 412.501 -6.863 316.858 +7AX H16 H16 H H 0 413.855 -5.630 318.267 +7AX H17 H17 H H 0 413.479 -5.659 320.556 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7AX CAH C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +7AX CAI C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{2|C<3>,4|H<1>} +7AX CAJ C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{1|C<2>,1|O<2>,2|C<3>,2|H<1>} +7AX CAK C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(H){2|H<1>,3|C<3>} +7AX CAL C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(OC[6a]){1|H<1>,2|C<3>} +7AX CAM C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +7AX CAY C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +7AX CAZ C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +7AX CBA C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CN){1|H<1>,2|C<3>} +7AX CBB C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +7AX CBC C(C[6a]C[6a]2)(N) +7AX NBD N(CC[6a]) +7AX C0P C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(H){1|N<3>,2|O<1>} +7AX C00 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +7AX C0D C(CN[6a]HH)(OC[6a])(H)2 +7AX C0E C(N[6a]C[6a]2)(CHHO)(H)2 +7AX C0K C[6a](N[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|O<1>} +7AX C0N C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +7AX C0O C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +7AX N0H N[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CCHH){1|C<3>,2|H<1>} +7AX N0M N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +7AX O0A O(C[6a]C[6a]2)2 +7AX O0B O(C[6a]C[6a]2)(CCHH) +7AX O0Q O(C[6a]N[6a]2) +7AX O0S O(C[6a]C[6a]N[6a]) +7AX C01 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +7AX C02 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +7AX C03 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +7AX C04 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC[6a]){1|C<3>,2|H<1>} +7AX C05 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,2|H<1>} +7AX H1 H(C[6a]C[6a,6a]C[6a]) +7AX H2 H(C[6a]C[6a,6a]C[6a]) +7AX H3 H(C[6a]C[6a]2) +7AX H4 H(C[6a]C[6a,6a]C[6a]) +7AX H5 H(C[6a]C[6a]2) +7AX H6 H(C[6a]C[6a,6a]C[6a]) +7AX H7 H(C[6a]C[6a]N[6a]) +7AX H8 H(C[6a]C[6a]2) +7AX H9 H(CCHO) +7AX H10 H(CCHO) +7AX H11 H(CN[6a]CH) +7AX H12 H(CN[6a]CH) +7AX H13 H(C[6a]C[6a]2) +7AX H14 H(N[6a]C[6a]2) +7AX H15 H(C[6a]C[6a]2) +7AX H16 H(C[6a]C[6a]2) +7AX H17 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7AX C00 C01 DOUBLE y 1.390 0.0100 1.390 0.0100 -7AX C01 C02 SINGLE y 1.373 0.0107 1.373 0.0107 -7AX C00 C05 SINGLE y 1.386 0.0100 1.386 0.0100 -7AX C02 C03 DOUBLE y 1.390 0.0100 1.390 0.0100 -7AX O0B C05 SINGLE n 1.367 0.0100 1.367 0.0100 -7AX C04 C05 DOUBLE y 1.392 0.0100 1.392 0.0100 -7AX C0D O0B SINGLE n 1.427 0.0103 1.427 0.0103 -7AX C0D C0E SINGLE n 1.504 0.0170 1.504 0.0170 -7AX C03 C04 SINGLE y 1.372 0.0100 1.372 0.0100 -7AX C0K O0Q DOUBLE n 1.222 0.0104 1.222 0.0104 -7AX O0A C04 SINGLE n 1.389 0.0100 1.389 0.0100 -7AX C0E N0H SINGLE n 1.471 0.0138 1.471 0.0138 -7AX C0K N0H SINGLE y 1.383 0.0100 1.383 0.0100 -7AX C0K N0M SINGLE y 1.373 0.0104 1.373 0.0104 -7AX C0P N0H SINGLE y 1.367 0.0110 1.367 0.0110 -7AX CAL O0A SINGLE n 1.392 0.0100 1.392 0.0100 -7AX C0N N0M SINGLE y 1.381 0.0100 1.381 0.0100 -7AX C0P C0O DOUBLE y 1.343 0.0119 1.343 0.0119 -7AX CAK CAL DOUBLE y 1.361 0.0106 1.361 0.0106 -7AX CAJ CAK SINGLE y 1.417 0.0100 1.417 0.0100 -7AX CAL CAM SINGLE y 1.397 0.0100 1.397 0.0100 -7AX C0N C0O SINGLE y 1.434 0.0100 1.434 0.0100 -7AX C0N O0S DOUBLE n 1.231 0.0100 1.231 0.0100 -7AX CAJ CBB SINGLE y 1.415 0.0115 1.415 0.0115 -7AX CBA CBB DOUBLE y 1.378 0.0100 1.378 0.0100 -7AX CAI CAJ DOUBLE y 1.418 0.0105 1.418 0.0105 -7AX CAH CAM DOUBLE y 1.359 0.0100 1.359 0.0100 -7AX CBC NBD TRIPLE n 1.149 0.0200 1.149 0.0200 -7AX CBA CBC SINGLE n 1.440 0.0102 1.440 0.0102 -7AX CAZ CBA SINGLE y 1.399 0.0124 1.399 0.0124 -7AX CAH CAI SINGLE y 1.411 0.0100 1.411 0.0100 -7AX CAI CAY SINGLE y 1.413 0.0100 1.413 0.0100 -7AX CAY CAZ DOUBLE y 1.362 0.0100 1.362 0.0100 -7AX CAH H1 SINGLE n 1.082 0.0130 0.941 0.0145 -7AX CAK H2 SINGLE n 1.082 0.0130 0.942 0.0157 -7AX CAM H3 SINGLE n 1.082 0.0130 0.941 0.0131 -7AX CAY H4 SINGLE n 1.082 0.0130 0.947 0.0180 -7AX CAZ H5 SINGLE n 1.082 0.0130 0.945 0.0184 -7AX CBB H6 SINGLE n 1.082 0.0130 0.945 0.0162 -7AX C0P H7 SINGLE n 1.082 0.0130 0.933 0.0100 -7AX C00 H8 SINGLE n 1.082 0.0130 0.942 0.0174 -7AX C0D H9 SINGLE n 1.089 0.0100 0.990 0.0100 -7AX C0D H10 SINGLE n 1.089 0.0100 0.990 0.0100 -7AX C0E H11 SINGLE n 1.089 0.0100 0.983 0.0100 -7AX C0E H12 SINGLE n 1.089 0.0100 0.983 0.0100 -7AX C0O H13 SINGLE n 1.082 0.0130 0.935 0.0100 -7AX N0M H14 SINGLE n 1.016 0.0100 0.889 0.0200 -7AX C01 H15 SINGLE n 1.082 0.0130 0.943 0.0183 -7AX C02 H16 SINGLE n 1.082 0.0130 0.943 0.0183 -7AX C03 H17 SINGLE n 1.082 0.0130 0.942 0.0174 +7AX C00 C01 DOUBLE y 1.389 0.0128 1.389 0.0128 +7AX C01 C02 SINGLE y 1.371 0.0139 1.371 0.0139 +7AX C00 C05 SINGLE y 1.386 0.0102 1.386 0.0102 +7AX C02 C03 DOUBLE y 1.389 0.0128 1.389 0.0128 +7AX O0B C05 SINGLE n 1.366 0.0103 1.366 0.0103 +7AX C04 C05 DOUBLE y 1.391 0.0100 1.391 0.0100 +7AX C0D O0B SINGLE n 1.431 0.0120 1.431 0.0120 +7AX C0D C0E SINGLE n 1.508 0.0133 1.508 0.0133 +7AX C03 C04 SINGLE y 1.373 0.0138 1.373 0.0138 +7AX C0K O0Q DOUBLE n 1.221 0.0110 1.221 0.0110 +7AX O0A C04 SINGLE n 1.394 0.0100 1.394 0.0100 +7AX C0E N0H SINGLE n 1.472 0.0100 1.472 0.0100 +7AX C0K N0H SINGLE y 1.381 0.0163 1.381 0.0163 +7AX C0K N0M SINGLE y 1.375 0.0100 1.375 0.0100 +7AX C0P N0H SINGLE y 1.364 0.0100 1.364 0.0100 +7AX CAL O0A SINGLE n 1.399 0.0105 1.399 0.0105 +7AX C0N N0M SINGLE y 1.382 0.0100 1.382 0.0100 +7AX C0P C0O DOUBLE y 1.327 0.0100 1.327 0.0100 +7AX CAK CAL DOUBLE y 1.358 0.0110 1.358 0.0110 +7AX CAJ CAK SINGLE y 1.417 0.0100 1.417 0.0100 +7AX CAL CAM SINGLE y 1.399 0.0100 1.399 0.0100 +7AX C0N C0O SINGLE y 1.435 0.0100 1.435 0.0100 +7AX C0N O0S DOUBLE n 1.233 0.0100 1.233 0.0100 +7AX CAJ CBB SINGLE y 1.413 0.0100 1.413 0.0100 +7AX CBA CBB DOUBLE y 1.368 0.0100 1.368 0.0100 +7AX CAI CAJ DOUBLE y 1.418 0.0120 1.418 0.0120 +7AX CAH CAM DOUBLE y 1.359 0.0113 1.359 0.0113 +7AX CBC NBD TRIPLE n 1.143 0.0104 1.143 0.0104 +7AX CBA CBC SINGLE n 1.443 0.0100 1.443 0.0100 +7AX CAZ CBA SINGLE y 1.414 0.0100 1.414 0.0100 +7AX CAH CAI SINGLE y 1.411 0.0119 1.411 0.0119 +7AX CAI CAY SINGLE y 1.414 0.0100 1.414 0.0100 +7AX CAY CAZ DOUBLE y 1.363 0.0100 1.363 0.0100 +7AX CAH H1 SINGLE n 1.085 0.0150 0.941 0.0145 +7AX CAK H2 SINGLE n 1.085 0.0150 0.941 0.0133 +7AX CAM H3 SINGLE n 1.085 0.0150 0.941 0.0134 +7AX CAY H4 SINGLE n 1.085 0.0150 0.944 0.0132 +7AX CAZ H5 SINGLE n 1.085 0.0150 0.944 0.0182 +7AX CBB H6 SINGLE n 1.085 0.0150 0.943 0.0157 +7AX C0P H7 SINGLE n 1.085 0.0150 0.934 0.0100 +7AX C00 H8 SINGLE n 1.085 0.0150 0.943 0.0190 +7AX C0D H9 SINGLE n 1.092 0.0100 0.988 0.0100 +7AX C0D H10 SINGLE n 1.092 0.0100 0.988 0.0100 +7AX C0E H11 SINGLE n 1.092 0.0100 0.978 0.0135 +7AX C0E H12 SINGLE n 1.092 0.0100 0.978 0.0135 +7AX C0O H13 SINGLE n 1.085 0.0150 0.939 0.0100 +7AX N0M H14 SINGLE n 1.013 0.0120 0.872 0.0200 +7AX C01 H15 SINGLE n 1.085 0.0150 0.944 0.0200 +7AX C02 H16 SINGLE n 1.085 0.0150 0.944 0.0200 +7AX C03 H17 SINGLE n 1.085 0.0150 0.943 0.0190 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -135,87 +188,88 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7AX CAM CAH CAI 121.147 1.50 -7AX CAM CAH H1 119.397 1.50 -7AX CAI CAH H1 119.456 1.50 -7AX CAJ CAI CAH 118.538 1.50 -7AX CAJ CAI CAY 119.019 1.50 -7AX CAH CAI CAY 122.443 1.50 -7AX CAK CAJ CBB 122.255 1.50 -7AX CAK CAJ CAI 118.918 1.50 -7AX CBB CAJ CAI 118.827 1.50 -7AX CAL CAK CAJ 120.254 1.50 -7AX CAL CAK H2 120.184 1.50 -7AX CAJ CAK H2 119.563 1.50 -7AX O0A CAL CAK 121.296 2.68 -7AX O0A CAL CAM 116.734 3.00 -7AX CAK CAL CAM 121.970 1.50 -7AX CAL CAM CAH 119.174 1.50 -7AX CAL CAM H3 120.547 1.50 -7AX CAH CAM H3 120.279 1.50 -7AX CAI CAY CAZ 121.149 1.50 -7AX CAI CAY H4 119.337 1.50 -7AX CAZ CAY H4 119.513 1.50 -7AX CBA CAZ CAY 121.060 1.50 -7AX CBA CAZ H5 119.644 1.50 -7AX CAY CAZ H5 119.296 1.50 -7AX CBB CBA CBC 120.416 1.50 -7AX CBB CBA CAZ 119.116 1.50 -7AX CBC CBA CAZ 120.468 1.50 -7AX CAJ CBB CBA 120.829 1.50 -7AX CAJ CBB H6 119.323 1.50 -7AX CBA CBB H6 119.848 1.50 -7AX NBD CBC CBA 177.968 1.50 -7AX N0H C0P C0O 122.666 1.50 -7AX N0H C0P H7 118.649 1.50 -7AX C0O C0P H7 118.685 1.50 -7AX C01 C00 C05 120.251 1.50 -7AX C01 C00 H8 120.019 1.50 -7AX C05 C00 H8 119.730 1.50 -7AX O0B C0D C0E 107.560 1.73 -7AX O0B C0D H9 109.991 1.50 -7AX O0B C0D H10 109.991 1.50 -7AX C0E C0D H9 109.619 1.50 -7AX C0E C0D H10 109.619 1.50 -7AX H9 C0D H10 108.319 1.50 -7AX C0D C0E N0H 112.567 1.89 -7AX C0D C0E H11 109.062 1.50 -7AX C0D C0E H12 109.062 1.50 -7AX N0H C0E H11 108.980 1.50 -7AX N0H C0E H12 108.980 1.50 -7AX H11 C0E H12 107.833 1.50 -7AX O0Q C0K N0H 122.932 1.50 -7AX O0Q C0K N0M 122.187 1.50 -7AX N0H C0K N0M 114.881 1.50 -7AX N0M C0N C0O 114.483 1.50 -7AX N0M C0N O0S 119.489 1.50 -7AX C0O C0N O0S 126.028 1.50 -7AX C0P C0O C0N 119.971 1.50 -7AX C0P C0O H13 120.072 1.50 -7AX C0N C0O H13 119.958 1.50 -7AX C0E N0H C0K 118.165 1.50 -7AX C0E N0H C0P 120.778 1.50 -7AX C0K N0H C0P 121.057 1.50 -7AX C0K N0M C0N 126.946 1.50 -7AX C0K N0M H14 115.970 1.50 -7AX C0N N0M H14 117.080 1.73 -7AX C04 O0A CAL 118.469 2.57 -7AX C05 O0B C0D 117.255 1.53 -7AX C00 C01 C02 120.648 1.50 -7AX C00 C01 H15 119.492 1.50 -7AX C02 C01 H15 119.861 1.50 -7AX C01 C02 C03 120.648 1.50 -7AX C01 C02 H16 119.861 1.50 -7AX C03 C02 H16 119.492 1.50 -7AX C02 C03 C04 119.955 1.50 -7AX C02 C03 H17 120.092 1.50 -7AX C04 C03 H17 119.953 1.50 -7AX C05 C04 C03 119.680 1.50 -7AX C05 C04 O0A 117.867 2.02 -7AX C03 C04 O0A 122.453 2.43 -7AX C00 C05 O0B 124.866 1.50 -7AX C00 C05 C04 118.818 1.50 -7AX O0B C05 C04 116.316 2.33 +7AX CAM CAH CAI 121.092 1.50 +7AX CAM CAH H1 119.431 1.50 +7AX CAI CAH H1 119.478 1.50 +7AX CAJ CAI CAH 118.533 1.50 +7AX CAJ CAI CAY 118.954 1.50 +7AX CAH CAI CAY 122.513 1.51 +7AX CAK CAJ CBB 122.356 1.50 +7AX CAK CAJ CAI 118.880 1.50 +7AX CBB CAJ CAI 118.764 1.50 +7AX CAL CAK CAJ 120.553 1.50 +7AX CAL CAK H2 119.973 1.50 +7AX CAJ CAK H2 119.474 1.50 +7AX O0A CAL CAK 120.322 3.00 +7AX O0A CAL CAM 117.688 3.00 +7AX CAK CAL CAM 121.990 1.50 +7AX CAL CAM CAH 118.953 1.50 +7AX CAL CAM H3 120.707 1.50 +7AX CAH CAM H3 120.340 1.50 +7AX CAI CAY CAZ 121.073 1.50 +7AX CAI CAY H4 119.381 1.50 +7AX CAZ CAY H4 119.546 1.50 +7AX CBA CAZ CAY 120.203 1.50 +7AX CBA CAZ H5 120.147 1.50 +7AX CAY CAZ H5 119.649 1.50 +7AX CBB CBA CBC 120.177 1.50 +7AX CBB CBA CAZ 120.480 1.50 +7AX CBC CBA CAZ 119.342 1.50 +7AX CAJ CBB CBA 120.525 1.50 +7AX CAJ CBB H6 119.360 1.50 +7AX CBA CBB H6 120.116 1.50 +7AX NBD CBC CBA 180.000 3.00 +7AX N0H C0P C0O 122.741 1.50 +7AX N0H C0P H7 118.629 1.50 +7AX C0O C0P H7 118.630 1.50 +7AX C01 C00 C05 120.069 1.50 +7AX C01 C00 H8 120.131 1.50 +7AX C05 C00 H8 119.799 1.50 +7AX O0B C0D C0E 106.136 1.50 +7AX O0B C0D H9 109.849 1.50 +7AX O0B C0D H10 109.849 1.50 +7AX C0E C0D H9 110.465 1.50 +7AX C0E C0D H10 110.465 1.50 +7AX H9 C0D H10 108.657 1.50 +7AX C0D C0E N0H 112.456 2.03 +7AX C0D C0E H11 109.172 1.50 +7AX C0D C0E H12 109.172 1.50 +7AX N0H C0E H11 108.972 1.50 +7AX N0H C0E H12 108.972 1.50 +7AX H11 C0E H12 107.892 1.50 +7AX O0Q C0K N0H 122.959 1.50 +7AX O0Q C0K N0M 122.243 1.50 +7AX N0H C0K N0M 114.799 1.50 +7AX N0M C0N C0O 114.496 1.50 +7AX N0M C0N O0S 119.668 1.50 +7AX C0O C0N O0S 125.836 1.50 +7AX C0P C0O C0N 119.994 1.50 +7AX C0P C0O H13 120.078 1.50 +7AX C0N C0O H13 119.928 1.50 +7AX C0E N0H C0K 118.246 1.50 +7AX C0E N0H C0P 120.745 1.50 +7AX C0K N0H C0P 121.008 1.50 +7AX C0K N0M C0N 126.957 1.50 +7AX C0K N0M H14 115.864 2.73 +7AX C0N N0M H14 117.183 3.00 +7AX C04 O0A CAL 118.073 3.00 +7AX C05 O0B C0D 117.353 2.02 +7AX C00 C01 C02 120.473 1.50 +7AX C00 C01 H15 119.569 1.50 +7AX C02 C01 H15 119.959 1.50 +7AX C01 C02 C03 120.473 1.50 +7AX C01 C02 H16 119.959 1.50 +7AX C03 C02 H16 119.569 1.50 +7AX C02 C03 C04 119.598 1.50 +7AX C02 C03 H17 120.249 1.50 +7AX C04 C03 H17 120.153 1.50 +7AX C05 C04 C03 120.885 1.50 +7AX C05 C04 O0A 117.555 3.00 +7AX C03 C04 O0A 121.560 3.00 +7AX C00 C05 O0B 125.009 2.84 +7AX C00 C05 C04 118.502 1.50 +7AX O0B C05 C04 116.489 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -226,102 +280,140 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7AX const_85 CAM CAH CAI CAJ 0.000 10.0 2 -7AX const_41 CAI CAH CAM CAL 0.000 10.0 2 -7AX const_81 C0N C0O C0P N0H 0.000 10.0 2 -7AX const_22 C0O C0P N0H C0E 180.000 10.0 2 -7AX const_sp2_sp2_1 C05 C00 C01 C02 0.000 5.0 2 -7AX const_78 C01 C00 C05 O0B 180.000 10.0 2 -7AX sp3_sp3_4 O0B C0D C0E N0H 180.000 10.0 3 -7AX sp3_sp3_1 C0E C0D O0B C05 180.000 10.0 3 -7AX sp2_sp3_2 C0K N0H C0E C0D -90.000 10.0 6 -7AX const_28 O0Q C0K N0H C0E 0.000 10.0 2 -7AX const_31 O0Q C0K N0M C0N 180.000 10.0 2 -7AX const_39 O0S C0N C0O C0P 180.000 10.0 2 -7AX const_35 O0S C0N N0M C0K 180.000 10.0 2 -7AX const_57 CAH CAI CAJ CAK 0.000 10.0 2 -7AX const_89 CAJ CAI CAY CAZ 0.000 10.0 2 -7AX sp2_sp2_3 C05 C04 O0A CAL 180.000 5.0 2 -7AX sp2_sp2_1 C00 C05 O0B C0D 180.000 5.0 2 -7AX const_sp2_sp2_5 C00 C01 C02 C03 0.000 5.0 2 -7AX const_sp2_sp2_9 C01 C02 C03 C04 0.000 5.0 2 -7AX const_14 C02 C03 C04 O0A 180.000 10.0 2 -7AX const_20 O0A C04 C05 O0B 0.000 10.0 2 -7AX const_55 CBB CAJ CAK CAL 180.000 10.0 2 -7AX const_63 CAK CAJ CBB CBA 180.000 10.0 2 -7AX const_50 CAJ CAK CAL O0A 180.000 10.0 2 -7AX sp2_sp2_5 CAK CAL O0A C04 180.000 5.0 2 -7AX const_47 O0A CAL CAM CAH 180.000 10.0 2 -7AX const_73 CAI CAY CAZ CBA 0.000 10.0 2 -7AX const_70 CAY CAZ CBA CBC 180.000 10.0 2 -7AX other_tor_1 NBD CBC CBA CBB 90.000 10.0 1 -7AX const_67 CBC CBA CBB CAJ 180.000 10.0 2 +7AX const_0 CAM CAH CAI CAJ 0.000 0.0 1 +7AX const_1 CAI CAH CAM CAL 0.000 0.0 1 +7AX const_2 C0N C0O C0P N0H 0.000 0.0 1 +7AX const_3 C0O C0P N0H C0E 180.000 0.0 1 +7AX const_4 C05 C00 C01 C02 0.000 0.0 1 +7AX const_5 C01 C00 C05 O0B 180.000 0.0 1 +7AX sp3_sp3_1 O0B C0D C0E N0H 180.000 10.0 3 +7AX sp2_sp3_1 C0E C0D O0B C05 180.000 20.0 3 +7AX sp2_sp3_2 C0K N0H C0E C0D -90.000 20.0 6 +7AX const_6 O0Q C0K N0H C0E 0.000 0.0 1 +7AX const_7 O0Q C0K N0M C0N 180.000 0.0 1 +7AX const_8 O0S C0N C0O C0P 180.000 0.0 1 +7AX const_9 O0S C0N N0M C0K 180.000 0.0 1 +7AX const_10 CAH CAI CAJ CAK 0.000 0.0 1 +7AX const_11 CAJ CAI CAY CAZ 0.000 0.0 1 +7AX sp2_sp2_1 C05 C04 O0A CAL 180.000 5.0 2 +7AX sp2_sp2_2 C00 C05 O0B C0D 180.000 5.0 2 +7AX const_12 C00 C01 C02 C03 0.000 0.0 1 +7AX const_13 C01 C02 C03 C04 0.000 0.0 1 +7AX const_14 C02 C03 C04 O0A 180.000 0.0 1 +7AX const_15 O0A C04 C05 O0B 0.000 0.0 1 +7AX const_16 CBB CAJ CAK CAL 180.000 0.0 1 +7AX const_17 CAK CAJ CBB CBA 180.000 0.0 1 +7AX const_18 CAJ CAK CAL O0A 180.000 0.0 1 +7AX sp2_sp2_3 CAK CAL O0A C04 180.000 5.0 2 +7AX const_19 O0A CAL CAM CAH 180.000 0.0 1 +7AX const_20 CAI CAY CAZ CBA 0.000 0.0 1 +7AX const_21 CAY CAZ CBA CBC 180.000 0.0 1 +7AX const_22 CBC CBA CBB CAJ 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -7AX plan-1 CAH 0.020 -7AX plan-1 CAI 0.020 -7AX plan-1 CAJ 0.020 -7AX plan-1 CAK 0.020 -7AX plan-1 CAL 0.020 -7AX plan-1 CAM 0.020 -7AX plan-1 CAY 0.020 -7AX plan-1 CAZ 0.020 -7AX plan-1 CBA 0.020 -7AX plan-1 CBB 0.020 -7AX plan-1 CBC 0.020 -7AX plan-1 H1 0.020 -7AX plan-1 H2 0.020 -7AX plan-1 H3 0.020 -7AX plan-1 H4 0.020 -7AX plan-1 H5 0.020 -7AX plan-1 H6 0.020 -7AX plan-1 O0A 0.020 -7AX plan-2 C0E 0.020 -7AX plan-2 C0K 0.020 -7AX plan-2 C0N 0.020 -7AX plan-2 C0O 0.020 -7AX plan-2 C0P 0.020 -7AX plan-2 H13 0.020 -7AX plan-2 H14 0.020 -7AX plan-2 H7 0.020 -7AX plan-2 N0H 0.020 -7AX plan-2 N0M 0.020 -7AX plan-2 O0Q 0.020 -7AX plan-2 O0S 0.020 -7AX plan-3 C00 0.020 -7AX plan-3 C01 0.020 -7AX plan-3 C02 0.020 -7AX plan-3 C03 0.020 -7AX plan-3 C04 0.020 -7AX plan-3 C05 0.020 -7AX plan-3 H15 0.020 -7AX plan-3 H16 0.020 -7AX plan-3 H17 0.020 -7AX plan-3 H8 0.020 -7AX plan-3 O0A 0.020 -7AX plan-3 O0B 0.020 +7AX plan-1 CAH 0.020 +7AX plan-1 CAI 0.020 +7AX plan-1 CAJ 0.020 +7AX plan-1 CAK 0.020 +7AX plan-1 CAL 0.020 +7AX plan-1 CAM 0.020 +7AX plan-1 CAY 0.020 +7AX plan-1 CBB 0.020 +7AX plan-1 H1 0.020 +7AX plan-1 H2 0.020 +7AX plan-1 H3 0.020 +7AX plan-1 O0A 0.020 +7AX plan-2 C0E 0.020 +7AX plan-2 C0K 0.020 +7AX plan-2 C0N 0.020 +7AX plan-2 C0O 0.020 +7AX plan-2 C0P 0.020 +7AX plan-2 H13 0.020 +7AX plan-2 H14 0.020 +7AX plan-2 H7 0.020 +7AX plan-2 N0H 0.020 +7AX plan-2 N0M 0.020 +7AX plan-2 O0Q 0.020 +7AX plan-2 O0S 0.020 +7AX plan-3 C00 0.020 +7AX plan-3 C01 0.020 +7AX plan-3 C02 0.020 +7AX plan-3 C03 0.020 +7AX plan-3 C04 0.020 +7AX plan-3 C05 0.020 +7AX plan-3 H15 0.020 +7AX plan-3 H16 0.020 +7AX plan-3 H17 0.020 +7AX plan-3 H8 0.020 +7AX plan-3 O0A 0.020 +7AX plan-3 O0B 0.020 +7AX plan-4 CAH 0.020 +7AX plan-4 CAI 0.020 +7AX plan-4 CAJ 0.020 +7AX plan-4 CAK 0.020 +7AX plan-4 CAY 0.020 +7AX plan-4 CAZ 0.020 +7AX plan-4 CBA 0.020 +7AX plan-4 CBB 0.020 +7AX plan-4 CBC 0.020 +7AX plan-4 H4 0.020 +7AX plan-4 H5 0.020 +7AX plan-4 H6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7AX ring-1 CAH YES +7AX ring-1 CAI YES +7AX ring-1 CAJ YES +7AX ring-1 CAK YES +7AX ring-1 CAL YES +7AX ring-1 CAM YES +7AX ring-2 C0P YES +7AX ring-2 C0K YES +7AX ring-2 C0N YES +7AX ring-2 C0O YES +7AX ring-2 N0H YES +7AX ring-2 N0M YES +7AX ring-3 C00 YES +7AX ring-3 C01 YES +7AX ring-3 C02 YES +7AX ring-3 C03 YES +7AX ring-3 C04 YES +7AX ring-3 C05 YES +7AX ring-4 CAI YES +7AX ring-4 CAJ YES +7AX ring-4 CAY YES +7AX ring-4 CAZ YES +7AX ring-4 CBA YES +7AX ring-4 CBB YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -7AX SMILES ACDLabs 12.01 c2c1ccc(cc1cc(c2)Oc4ccccc4OCCN3C=CC(=O)NC3=O)C#N -7AX InChI InChI 1.03 InChI=1S/C23H17N3O4/c24-15-16-5-6-17-7-8-19(14-18(17)13-16)30-21-4-2-1-3-20(21)29-12-11-26-10-9-22(27)25-23(26)28/h1-10,13-14H,11-12H2,(H,25,27,28) -7AX InChIKey InChI 1.03 KULHKTUYJZTZIY-UHFFFAOYSA-N -7AX SMILES_CANONICAL CACTVS 3.385 O=C1NC(=O)N(CCOc2ccccc2Oc3ccc4ccc(cc4c3)C#N)C=C1 -7AX SMILES CACTVS 3.385 O=C1NC(=O)N(CCOc2ccccc2Oc3ccc4ccc(cc4c3)C#N)C=C1 -7AX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3ccc4ccc(cc4c3)C#N -7AX SMILES "OpenEye OEToolkits" 2.0.6 c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3ccc4ccc(cc4c3)C#N +7AX SMILES ACDLabs 12.01 "c2c1ccc(cc1cc(c2)Oc4ccccc4OCCN3C=CC(=O)NC3=O)C#N" +7AX InChI InChI 1.03 "InChI=1S/C23H17N3O4/c24-15-16-5-6-17-7-8-19(14-18(17)13-16)30-21-4-2-1-3-20(21)29-12-11-26-10-9-22(27)25-23(26)28/h1-10,13-14H,11-12H2,(H,25,27,28)" +7AX InChIKey InChI 1.03 KULHKTUYJZTZIY-UHFFFAOYSA-N +7AX SMILES_CANONICAL CACTVS 3.385 "O=C1NC(=O)N(CCOc2ccccc2Oc3ccc4ccc(cc4c3)C#N)C=C1" +7AX SMILES CACTVS 3.385 "O=C1NC(=O)N(CCOc2ccccc2Oc3ccc4ccc(cc4c3)C#N)C=C1" +7AX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3ccc4ccc(cc4c3)C#N" +7AX SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3ccc4ccc(cc4c3)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7AX acedrg 243 "dictionary generator" -7AX acedrg_database 11 "data source" -7AX rdkit 2017.03.2 "Chemoinformatics tool" -7AX refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7AX acedrg 326 "dictionary generator" +7AX acedrg_database 12 "data source" +7AX rdkit 2023.03.3 "Chemoinformatics tool" +7AX servalcat 0.4.120 'optimization tool' diff --git a/7/7AY.cif b/7/7AY.cif index b5daa7421..2d8e33105 100644 --- a/7/7AY.cif +++ b/7/7AY.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,132 +7,189 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -7AY 7AY 5-chloro-7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-8-methyl-2-naphthonitrile NON-POLYMER 50 32 . -# +7AY 7AY "5-chloro-7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-8-methyl-2-naphthonitrile" NON-POLYMER 50 32 . + data_comp_7AY -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7AY CAH C CR6 0 356.302 -30.343 144.914 -7AY CAI C CR66 0 355.664 -31.242 145.809 -7AY CAJ C CR66 0 355.897 -32.651 145.636 -7AY CAK C CR6 0 356.764 -33.105 144.571 -7AY CAL C CR6 0 357.355 -32.148 143.737 -7AY CAM C CR16 0 357.114 -30.784 143.913 -7AY CAY C CR16 0 354.810 -30.819 146.861 -7AY CAZ C CR16 0 354.220 -31.731 147.695 -7AY CBA C CR6 0 354.439 -33.109 147.538 -7AY CBB C CR16 0 355.264 -33.557 146.524 -7AY CBC C CSP 0 353.808 -34.049 148.427 -7AY NBD N NSP 0 353.243 -34.793 149.098 -7AY C0P C CR16 0 356.659 -35.033 140.305 -7AY C00 C CR16 0 361.010 -31.319 140.728 -7AY C0D C CH2 0 359.297 -33.182 139.110 -7AY C0E C CH2 0 358.109 -33.963 138.609 -7AY C0K C CR6 0 358.540 -36.251 139.438 -7AY C0N C CR6 0 357.051 -37.259 141.135 -7AY C0O C CR16 0 356.288 -36.043 141.115 -7AY N0H N NR6 0 357.753 -35.105 139.479 -7AY N0M N NR6 0 358.138 -37.266 140.278 -7AY O0A O O2 0 358.191 -32.570 142.701 -7AY O0B O O2 0 358.853 -32.304 140.147 -7AY O0Q O O 0 359.526 -36.366 138.722 -7AY O0S O O 0 356.815 -38.249 141.828 -7AY C01 C CR16 0 361.892 -30.912 141.725 -7AY C02 C CR16 0 361.546 -31.054 143.047 -7AY C03 C CR16 0 360.316 -31.609 143.393 -7AY C04 C CR6 0 359.435 -32.012 142.412 -7AY C05 C CR6 0 359.778 -31.873 141.061 -7AY C31 C CH3 0 357.017 -34.582 144.378 -7AY CL1 CL CL 0 356.064 -28.626 145.064 -7AY H1 H H 0 357.523 -30.160 143.337 -7AY H2 H H 0 354.643 -29.902 146.992 -7AY H3 H H 0 353.655 -31.425 148.388 -7AY H4 H H 0 355.405 -34.484 146.428 -7AY H5 H H 0 356.150 -34.251 140.308 -7AY H6 H H 0 361.249 -31.222 139.822 -7AY H7 H H 0 359.689 -32.658 138.367 -7AY H8 H H 0 359.989 -33.802 139.453 -7AY H9 H H 0 358.305 -34.296 137.705 -7AY H10 H H 0 357.338 -33.357 138.538 -7AY H11 H H 0 355.537 -35.953 141.663 -7AY H12 H H 0 358.636 -38.004 140.263 -7AY H13 H H 0 362.725 -30.538 141.490 -7AY H14 H H 0 362.141 -30.778 143.724 -7AY H15 H H 0 360.085 -31.702 144.301 -7AY H16 H H 0 357.418 -34.952 145.183 -7AY H17 H H 0 357.616 -34.734 143.630 -7AY H18 H H 0 356.174 -35.037 144.205 +7AY CAH C1 C CR6 0 356.455 -30.164 145.320 +7AY CAI C2 C CR66 0 355.667 -31.098 146.035 +7AY CAJ C3 C CR66 0 355.774 -32.474 145.678 +7AY CAK C4 C CR6 0 356.679 -32.873 144.604 +7AY CAL C5 C CR6 0 357.403 -31.879 143.938 +7AY CAM C6 C CR16 0 357.300 -30.539 144.331 +7AY CAY C7 C CR16 0 354.785 -30.717 147.081 +7AY CAZ C8 C CR16 0 354.042 -31.645 147.749 +7AY CBA C9 C CR6 0 354.138 -33.011 147.405 +7AY CBB C10 C CR16 0 354.978 -33.419 146.398 +7AY CBC C11 C CSP 0 353.343 -33.977 148.124 +7AY NBD N1 N NSP 0 352.713 -34.741 148.694 +7AY C0P C12 C CR16 0 356.797 -35.341 140.458 +7AY C00 C13 C CR16 0 361.122 -31.642 140.727 +7AY C0D C14 C CH2 0 359.126 -33.208 139.122 +7AY C0E C15 C CH2 0 357.904 -33.996 138.707 +7AY C0K C16 C CR6 0 358.488 -36.368 139.103 +7AY C0N C17 C CR6 0 357.331 -37.636 140.873 +7AY C0O C18 C CR16 0 356.581 -36.448 141.158 +7AY N0H N2 N NH0 0 357.720 -35.259 139.454 +7AY N0M N3 N NH1 0 358.245 -37.498 139.847 +7AY O0A O1 O O 0 358.290 -32.279 142.930 +7AY O0B O2 O O 0 358.948 -32.823 140.497 +7AY O0Q O3 O O 0 359.325 -36.357 138.213 +7AY O0S O4 O O 0 357.220 -38.718 141.454 +7AY C01 C19 C CR16 0 361.967 -30.914 141.551 +7AY C02 C20 C CR16 0 361.601 -30.629 142.833 +7AY C03 C21 C CR16 0 360.385 -31.076 143.321 +7AY C04 C22 C CR6 0 359.517 -31.760 142.494 +7AY C05 C23 C CR6 0 359.892 -32.106 141.194 +7AY C31 C24 C CH3 0 356.814 -34.321 144.200 +7AY CL1 CL1 CL CL 0 356.386 -28.467 145.692 +7AY H1 H1 H H 0 357.795 -29.879 143.878 +7AY H2 H2 H H 0 354.708 -29.812 147.325 +7AY H3 H3 H H 0 353.463 -31.369 148.441 +7AY H4 H4 H H 0 355.028 -34.337 146.186 +7AY H5 H5 H H 0 356.295 -34.581 140.666 +7AY H6 H6 H H 0 361.392 -31.827 139.844 +7AY H7 H7 H H 0 359.223 -32.403 138.557 +7AY H8 H8 H H 0 359.939 -33.761 139.028 +7AY H9 H9 H H 0 357.970 -34.200 137.753 +7AY H10 H10 H H 0 357.113 -33.432 138.827 +7AY H11 H11 H H 0 355.938 -36.453 141.842 +7AY H12 H12 H H 0 358.721 -38.199 139.642 +7AY H13 H13 H H 0 362.799 -30.615 141.220 +7AY H14 H14 H H 0 362.178 -30.134 143.393 +7AY H15 H15 H H 0 360.134 -30.873 144.205 +7AY H16 H16 H H 0 357.055 -34.857 144.973 +7AY H17 H17 H H 0 357.497 -34.429 143.525 +7AY H18 H18 H H 0 355.969 -34.640 143.845 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7AY CAH C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(Cl){1|H<1>,1|O<2>,3|C<3>} +7AY CAI C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]Cl)(C[6a]C[6a]H){1|C<4>,2|C<3>,3|H<1>} +7AY CAJ C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){1|Cl<1>,1|C<2>,1|H<1>,1|O<2>,2|C<3>} +7AY CAK C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CH3){2|H<1>,3|C<3>} +7AY CAL C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(OC[6a]){1|Cl<1>,2|C<3>} +7AY CAM C[6a](C[6a]C[6a,6a]Cl)(C[6a]C[6a]O)(H){1|C<4>,2|C<3>} +7AY CAY C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|Cl<1>,1|C<2>,3|C<3>} +7AY CAZ C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +7AY CBA C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CN){1|H<1>,2|C<3>} +7AY CBB C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,3|C<3>} +7AY CBC C(C[6a]C[6a]2)(N) +7AY NBD N(CC[6a]) +7AY C0P C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(H){1|N<3>,2|O<1>} +7AY C00 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +7AY C0D C(CN[6a]HH)(OC[6a])(H)2 +7AY C0E C(N[6a]C[6a]2)(CHHO)(H)2 +7AY C0K C[6a](N[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|O<1>} +7AY C0N C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +7AY C0O C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +7AY N0H N[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CCHH){1|C<3>,2|H<1>} +7AY N0M N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +7AY O0A O(C[6a]C[6a]2)2 +7AY O0B O(C[6a]C[6a]2)(CCHH) +7AY O0Q O(C[6a]N[6a]2) +7AY O0S O(C[6a]C[6a]N[6a]) +7AY C01 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +7AY C02 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +7AY C03 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +7AY C04 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC[6a]){1|C<3>,2|H<1>} +7AY C05 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,2|H<1>} +7AY C31 C(C[6a]C[6a,6a]C[6a])(H)3 +7AY CL1 Cl(C[6a]C[6a,6a]C[6a]) +7AY H1 H(C[6a]C[6a]2) +7AY H2 H(C[6a]C[6a,6a]C[6a]) +7AY H3 H(C[6a]C[6a]2) +7AY H4 H(C[6a]C[6a,6a]C[6a]) +7AY H5 H(C[6a]C[6a]N[6a]) +7AY H6 H(C[6a]C[6a]2) +7AY H7 H(CCHO) +7AY H8 H(CCHO) +7AY H9 H(CN[6a]CH) +7AY H10 H(CN[6a]CH) +7AY H11 H(C[6a]C[6a]2) +7AY H12 H(N[6a]C[6a]2) +7AY H13 H(C[6a]C[6a]2) +7AY H14 H(C[6a]C[6a]2) +7AY H15 H(C[6a]C[6a]2) +7AY H16 H(CC[6a]HH) +7AY H17 H(CC[6a]HH) +7AY H18 H(CC[6a]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7AY C0K O0Q DOUBLE n 1.222 0.0104 1.222 0.0104 -7AY C0D C0E SINGLE n 1.504 0.0170 1.504 0.0170 -7AY C0E N0H SINGLE n 1.471 0.0138 1.471 0.0138 -7AY C0K N0H SINGLE y 1.383 0.0100 1.383 0.0100 -7AY C0K N0M SINGLE y 1.373 0.0104 1.373 0.0104 -7AY C0D O0B SINGLE n 1.427 0.0103 1.427 0.0103 -7AY C0P N0H SINGLE y 1.367 0.0110 1.367 0.0110 -7AY C0N N0M SINGLE y 1.381 0.0100 1.381 0.0100 -7AY C0P C0O DOUBLE y 1.343 0.0119 1.343 0.0119 -7AY O0B C05 SINGLE n 1.367 0.0100 1.367 0.0100 -7AY C0N C0O SINGLE y 1.434 0.0100 1.434 0.0100 -7AY C0N O0S DOUBLE n 1.231 0.0100 1.231 0.0100 -7AY C00 C05 DOUBLE y 1.386 0.0100 1.386 0.0100 -7AY C00 C01 SINGLE y 1.390 0.0100 1.390 0.0100 -7AY C04 C05 SINGLE y 1.392 0.0100 1.392 0.0100 -7AY C01 C02 DOUBLE y 1.373 0.0107 1.373 0.0107 -7AY O0A C04 SINGLE n 1.389 0.0100 1.389 0.0100 -7AY C03 C04 DOUBLE y 1.372 0.0100 1.372 0.0100 -7AY C02 C03 SINGLE y 1.390 0.0100 1.390 0.0100 -7AY CAL O0A SINGLE n 1.388 0.0129 1.388 0.0129 -7AY CAL CAM SINGLE y 1.387 0.0131 1.387 0.0131 -7AY CAH CAM DOUBLE y 1.359 0.0110 1.359 0.0110 -7AY CAK CAL DOUBLE y 1.392 0.0100 1.392 0.0100 -7AY CAH CL1 SINGLE n 1.739 0.0101 1.739 0.0101 -7AY CAH CAI SINGLE y 1.414 0.0100 1.414 0.0100 -7AY CAK C31 SINGLE n 1.504 0.0124 1.504 0.0124 -7AY CAJ CAK SINGLE y 1.429 0.0140 1.429 0.0140 -7AY CAI CAJ DOUBLE y 1.429 0.0115 1.429 0.0115 -7AY CAI CAY SINGLE y 1.415 0.0100 1.415 0.0100 -7AY CAJ CBB SINGLE y 1.410 0.0105 1.410 0.0105 -7AY CAY CAZ DOUBLE y 1.366 0.0125 1.366 0.0125 -7AY CBA CBB DOUBLE y 1.378 0.0100 1.378 0.0100 -7AY CAZ CBA SINGLE y 1.399 0.0124 1.399 0.0124 -7AY CBA CBC SINGLE n 1.440 0.0102 1.440 0.0102 -7AY CBC NBD TRIPLE n 1.149 0.0200 1.149 0.0200 -7AY CAM H1 SINGLE n 1.082 0.0130 0.943 0.0168 -7AY CAY H2 SINGLE n 1.082 0.0130 0.943 0.0175 -7AY CAZ H3 SINGLE n 1.082 0.0130 0.945 0.0184 -7AY CBB H4 SINGLE n 1.082 0.0130 0.945 0.0200 -7AY C0P H5 SINGLE n 1.082 0.0130 0.933 0.0100 -7AY C00 H6 SINGLE n 1.082 0.0130 0.942 0.0174 -7AY C0D H7 SINGLE n 1.089 0.0100 0.990 0.0100 -7AY C0D H8 SINGLE n 1.089 0.0100 0.990 0.0100 -7AY C0E H9 SINGLE n 1.089 0.0100 0.983 0.0100 -7AY C0E H10 SINGLE n 1.089 0.0100 0.983 0.0100 -7AY C0O H11 SINGLE n 1.082 0.0130 0.935 0.0100 -7AY N0M H12 SINGLE n 1.016 0.0100 0.889 0.0200 -7AY C01 H13 SINGLE n 1.082 0.0130 0.943 0.0183 -7AY C02 H14 SINGLE n 1.082 0.0130 0.943 0.0183 -7AY C03 H15 SINGLE n 1.082 0.0130 0.942 0.0174 -7AY C31 H16 SINGLE n 1.089 0.0100 0.973 0.0200 -7AY C31 H17 SINGLE n 1.089 0.0100 0.973 0.0200 -7AY C31 H18 SINGLE n 1.089 0.0100 0.973 0.0200 +7AY C0K O0Q DOUBLE n 1.221 0.0110 1.221 0.0110 +7AY C0D C0E SINGLE n 1.508 0.0133 1.508 0.0133 +7AY C0E N0H SINGLE n 1.472 0.0100 1.472 0.0100 +7AY C0K N0H SINGLE y 1.381 0.0163 1.381 0.0163 +7AY C0K N0M SINGLE y 1.375 0.0100 1.375 0.0100 +7AY C0D O0B SINGLE n 1.431 0.0120 1.431 0.0120 +7AY C0P N0H SINGLE y 1.364 0.0100 1.364 0.0100 +7AY C0N N0M SINGLE y 1.382 0.0100 1.382 0.0100 +7AY C0P C0O DOUBLE y 1.327 0.0100 1.327 0.0100 +7AY O0B C05 SINGLE n 1.366 0.0103 1.366 0.0103 +7AY C0N C0O SINGLE y 1.435 0.0100 1.435 0.0100 +7AY C0N O0S DOUBLE n 1.233 0.0100 1.233 0.0100 +7AY C00 C05 DOUBLE y 1.386 0.0102 1.386 0.0102 +7AY C00 C01 SINGLE y 1.389 0.0128 1.389 0.0128 +7AY C04 C05 SINGLE y 1.391 0.0100 1.391 0.0100 +7AY C01 C02 DOUBLE y 1.371 0.0139 1.371 0.0139 +7AY O0A C04 SINGLE n 1.394 0.0100 1.394 0.0100 +7AY C03 C04 DOUBLE y 1.373 0.0138 1.373 0.0138 +7AY C02 C03 SINGLE y 1.389 0.0128 1.389 0.0128 +7AY CAL O0A SINGLE n 1.392 0.0100 1.392 0.0100 +7AY CAL CAM SINGLE y 1.394 0.0175 1.394 0.0175 +7AY CAH CAM DOUBLE y 1.358 0.0132 1.358 0.0132 +7AY CAK CAL DOUBLE y 1.393 0.0100 1.393 0.0100 +7AY CAH CL1 SINGLE n 1.738 0.0100 1.738 0.0100 +7AY CAH CAI SINGLE y 1.415 0.0101 1.415 0.0101 +7AY CAK C31 SINGLE n 1.504 0.0100 1.504 0.0100 +7AY CAJ CAK SINGLE y 1.443 0.0140 1.443 0.0140 +7AY CAI CAJ DOUBLE y 1.423 0.0100 1.423 0.0100 +7AY CAI CAY SINGLE y 1.415 0.0140 1.415 0.0140 +7AY CAJ CBB SINGLE y 1.420 0.0134 1.420 0.0134 +7AY CAY CAZ DOUBLE y 1.364 0.0100 1.364 0.0100 +7AY CBA CBB DOUBLE y 1.374 0.0100 1.374 0.0100 +7AY CAZ CBA SINGLE y 1.414 0.0100 1.414 0.0100 +7AY CBA CBC SINGLE n 1.443 0.0100 1.443 0.0100 +7AY CBC NBD TRIPLE n 1.143 0.0104 1.143 0.0104 +7AY CAM H1 SINGLE n 1.085 0.0150 0.942 0.0173 +7AY CAY H2 SINGLE n 1.085 0.0150 0.943 0.0187 +7AY CAZ H3 SINGLE n 1.085 0.0150 0.944 0.0182 +7AY CBB H4 SINGLE n 1.085 0.0150 0.945 0.0100 +7AY C0P H5 SINGLE n 1.085 0.0150 0.934 0.0100 +7AY C00 H6 SINGLE n 1.085 0.0150 0.943 0.0190 +7AY C0D H7 SINGLE n 1.092 0.0100 0.988 0.0100 +7AY C0D H8 SINGLE n 1.092 0.0100 0.988 0.0100 +7AY C0E H9 SINGLE n 1.092 0.0100 0.978 0.0135 +7AY C0E H10 SINGLE n 1.092 0.0100 0.978 0.0135 +7AY C0O H11 SINGLE n 1.085 0.0150 0.939 0.0100 +7AY N0M H12 SINGLE n 1.013 0.0120 0.872 0.0200 +7AY C01 H13 SINGLE n 1.085 0.0150 0.944 0.0200 +7AY C02 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +7AY C03 H15 SINGLE n 1.085 0.0150 0.943 0.0190 +7AY C31 H16 SINGLE n 1.092 0.0100 0.970 0.0185 +7AY C31 H17 SINGLE n 1.092 0.0100 0.970 0.0185 +7AY C31 H18 SINGLE n 1.092 0.0100 0.970 0.0185 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -141,93 +197,94 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7AY CAM CAH CL1 118.934 1.93 -7AY CAM CAH CAI 121.522 1.50 -7AY CL1 CAH CAI 119.544 1.50 -7AY CAH CAI CAJ 118.117 1.50 -7AY CAH CAI CAY 122.590 1.50 -7AY CAJ CAI CAY 119.293 1.50 -7AY CAK CAJ CAI 119.653 1.50 -7AY CAK CAJ CBB 121.054 1.50 -7AY CAI CAJ CBB 119.293 1.50 -7AY CAL CAK C31 120.973 1.50 -7AY CAL CAK CAJ 118.992 1.50 -7AY C31 CAK CAJ 120.035 1.70 -7AY O0A CAL CAM 119.999 3.00 -7AY O0A CAL CAK 118.471 1.78 -7AY CAM CAL CAK 121.529 1.50 -7AY CAL CAM CAH 120.186 1.50 -7AY CAL CAM H1 119.745 1.50 -7AY CAH CAM H1 120.069 1.50 -7AY CAI CAY CAZ 120.787 1.50 -7AY CAI CAY H2 119.625 1.50 -7AY CAZ CAY H2 119.588 1.50 -7AY CAY CAZ CBA 120.934 1.50 -7AY CAY CAZ H3 119.359 1.50 -7AY CBA CAZ H3 119.707 1.50 -7AY CBB CBA CAZ 118.990 1.50 -7AY CBB CBA CBC 120.479 1.50 -7AY CAZ CBA CBC 120.531 1.50 -7AY CAJ CBB CBA 120.703 1.50 -7AY CAJ CBB H4 119.601 1.50 -7AY CBA CBB H4 119.697 1.50 -7AY CBA CBC NBD 177.968 1.50 -7AY N0H C0P C0O 122.666 1.50 -7AY N0H C0P H5 118.649 1.50 -7AY C0O C0P H5 118.685 1.50 -7AY C05 C00 C01 120.251 1.50 -7AY C05 C00 H6 119.730 1.50 -7AY C01 C00 H6 120.019 1.50 -7AY C0E C0D O0B 107.560 1.73 -7AY C0E C0D H7 109.619 1.50 -7AY C0E C0D H8 109.619 1.50 -7AY O0B C0D H7 109.991 1.50 -7AY O0B C0D H8 109.991 1.50 -7AY H7 C0D H8 108.319 1.50 -7AY C0D C0E N0H 112.567 1.89 -7AY C0D C0E H9 109.062 1.50 -7AY C0D C0E H10 109.062 1.50 -7AY N0H C0E H9 108.980 1.50 -7AY N0H C0E H10 108.980 1.50 -7AY H9 C0E H10 107.833 1.50 -7AY O0Q C0K N0H 122.932 1.50 -7AY O0Q C0K N0M 122.187 1.50 -7AY N0H C0K N0M 114.881 1.50 -7AY N0M C0N C0O 114.483 1.50 -7AY N0M C0N O0S 119.489 1.50 -7AY C0O C0N O0S 126.028 1.50 -7AY C0P C0O C0N 119.971 1.50 -7AY C0P C0O H11 120.072 1.50 -7AY C0N C0O H11 119.958 1.50 -7AY C0E N0H C0K 118.165 1.50 -7AY C0E N0H C0P 120.778 1.50 -7AY C0K N0H C0P 121.057 1.50 -7AY C0K N0M C0N 126.946 1.50 -7AY C0K N0M H12 115.970 1.50 -7AY C0N N0M H12 117.080 1.73 -7AY C04 O0A CAL 118.469 2.57 -7AY C0D O0B C05 117.255 1.53 -7AY C00 C01 C02 120.648 1.50 -7AY C00 C01 H13 119.492 1.50 -7AY C02 C01 H13 119.861 1.50 -7AY C01 C02 C03 120.648 1.50 -7AY C01 C02 H14 119.861 1.50 -7AY C03 C02 H14 119.492 1.50 -7AY C04 C03 C02 119.955 1.50 -7AY C04 C03 H15 119.953 1.50 -7AY C02 C03 H15 120.092 1.50 -7AY C05 C04 O0A 117.867 2.02 -7AY C05 C04 C03 119.680 1.50 -7AY O0A C04 C03 122.453 2.43 -7AY O0B C05 C00 124.866 1.50 -7AY O0B C05 C04 116.316 2.33 -7AY C00 C05 C04 118.818 1.50 -7AY CAK C31 H16 109.749 1.50 -7AY CAK C31 H17 109.749 1.50 -7AY CAK C31 H18 109.749 1.50 -7AY H16 C31 H17 109.180 1.50 -7AY H16 C31 H18 109.180 1.50 -7AY H17 C31 H18 109.180 1.50 +7AY CAM CAH CL1 118.730 3.00 +7AY CAM CAH CAI 121.521 1.50 +7AY CL1 CAH CAI 119.749 1.50 +7AY CAH CAI CAJ 117.832 3.00 +7AY CAH CAI CAY 123.023 1.50 +7AY CAJ CAI CAY 119.145 1.50 +7AY CAK CAJ CAI 119.874 1.50 +7AY CAK CAJ CBB 120.980 1.71 +7AY CAI CAJ CBB 119.145 1.50 +7AY CAL CAK C31 120.972 1.77 +7AY CAL CAK CAJ 119.002 1.50 +7AY C31 CAK CAJ 120.025 2.86 +7AY O0A CAL CAM 119.947 3.00 +7AY O0A CAL CAK 118.508 3.00 +7AY CAM CAL CAK 121.545 1.50 +7AY CAL CAM CAH 120.225 1.50 +7AY CAL CAM H1 119.859 1.50 +7AY CAH CAM H1 119.916 2.07 +7AY CAI CAY CAZ 120.637 1.50 +7AY CAI CAY H2 119.749 1.50 +7AY CAZ CAY H2 119.614 1.50 +7AY CAY CAZ CBA 120.051 1.50 +7AY CAY CAZ H3 119.725 1.50 +7AY CBA CAZ H3 120.223 1.50 +7AY CBB CBA CAZ 120.328 1.50 +7AY CBB CBA CBC 120.253 1.50 +7AY CAZ CBA CBC 119.418 1.50 +7AY CAJ CBB CBA 120.693 1.50 +7AY CAJ CBB H4 119.257 1.50 +7AY CBA CBB H4 120.051 1.50 +7AY CBA CBC NBD 180.000 3.00 +7AY N0H C0P C0O 122.741 1.50 +7AY N0H C0P H5 118.629 1.50 +7AY C0O C0P H5 118.630 1.50 +7AY C05 C00 C01 120.069 1.50 +7AY C05 C00 H6 119.799 1.50 +7AY C01 C00 H6 120.131 1.50 +7AY C0E C0D O0B 106.136 1.50 +7AY C0E C0D H7 110.465 1.50 +7AY C0E C0D H8 110.465 1.50 +7AY O0B C0D H7 109.849 1.50 +7AY O0B C0D H8 109.849 1.50 +7AY H7 C0D H8 108.657 1.50 +7AY C0D C0E N0H 112.456 2.03 +7AY C0D C0E H9 109.172 1.50 +7AY C0D C0E H10 109.172 1.50 +7AY N0H C0E H9 108.972 1.50 +7AY N0H C0E H10 108.972 1.50 +7AY H9 C0E H10 107.892 1.50 +7AY O0Q C0K N0H 122.959 1.50 +7AY O0Q C0K N0M 122.243 1.50 +7AY N0H C0K N0M 114.799 1.50 +7AY N0M C0N C0O 114.496 1.50 +7AY N0M C0N O0S 119.668 1.50 +7AY C0O C0N O0S 125.836 1.50 +7AY C0P C0O C0N 119.994 1.50 +7AY C0P C0O H11 120.078 1.50 +7AY C0N C0O H11 119.928 1.50 +7AY C0E N0H C0K 118.246 1.50 +7AY C0E N0H C0P 120.745 1.50 +7AY C0K N0H C0P 121.008 1.50 +7AY C0K N0M C0N 126.957 1.50 +7AY C0K N0M H12 115.864 2.73 +7AY C0N N0M H12 117.183 3.00 +7AY C04 O0A CAL 118.073 3.00 +7AY C0D O0B C05 117.353 2.02 +7AY C00 C01 C02 120.473 1.50 +7AY C00 C01 H13 119.569 1.50 +7AY C02 C01 H13 119.959 1.50 +7AY C01 C02 C03 120.473 1.50 +7AY C01 C02 H14 119.959 1.50 +7AY C03 C02 H14 119.569 1.50 +7AY C04 C03 C02 119.598 1.50 +7AY C04 C03 H15 120.153 1.50 +7AY C02 C03 H15 120.249 1.50 +7AY C05 C04 O0A 117.555 3.00 +7AY C05 C04 C03 120.885 1.50 +7AY O0A C04 C03 121.560 3.00 +7AY O0B C05 C00 125.009 2.84 +7AY O0B C05 C04 116.489 1.50 +7AY C00 C05 C04 118.502 1.50 +7AY CAK C31 H16 109.710 1.50 +7AY CAK C31 H17 109.710 1.50 +7AY CAK C31 H18 109.710 1.50 +7AY H16 C31 H17 109.207 2.17 +7AY H16 C31 H18 109.207 2.17 +7AY H17 C31 H18 109.207 2.17 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -238,103 +295,141 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7AY const_87 CL1 CAH CAI CAJ 180.000 10.0 2 -7AY const_43 CL1 CAH CAM CAL 180.000 10.0 2 -7AY const_77 C0N C0O C0P N0H 0.000 10.0 2 -7AY const_22 C0O C0P N0H C0E 180.000 10.0 2 -7AY const_81 C05 C00 C01 C02 0.000 10.0 2 -7AY const_sp2_sp2_2 C01 C00 C05 O0B 180.000 5.0 2 -7AY sp3_sp3_1 O0B C0D C0E N0H 180.000 10.0 3 -7AY sp3_sp3_10 C0E C0D O0B C05 180.000 10.0 3 -7AY sp2_sp3_2 C0K N0H C0E C0D -90.000 10.0 6 -7AY const_28 O0Q C0K N0H C0E 0.000 10.0 2 -7AY const_31 O0Q C0K N0M C0N 180.000 10.0 2 -7AY const_39 O0S C0N C0O C0P 180.000 10.0 2 -7AY const_35 O0S C0N N0M C0K 180.000 10.0 2 -7AY const_57 CAH CAI CAJ CAK 0.000 10.0 2 -7AY const_91 CAH CAI CAY CAZ 180.000 10.0 2 -7AY sp2_sp2_3 C05 C04 O0A CAL 180.000 5.0 2 -7AY sp2_sp2_1 C00 C05 O0B C0D 180.000 5.0 2 -7AY const_17 C00 C01 C02 C03 0.000 10.0 2 -7AY const_13 C01 C02 C03 C04 0.000 10.0 2 -7AY const_10 C02 C03 C04 O0A 180.000 10.0 2 -7AY const_sp2_sp2_8 O0A C04 C05 O0B 0.000 5.0 2 -7AY const_54 CAI CAJ CAK C31 180.000 10.0 2 -7AY const_63 CAK CAJ CBB CBA 180.000 10.0 2 -7AY sp2_sp3_7 CAL CAK C31 H16 150.000 10.0 6 -7AY const_52 C31 CAK CAL O0A 0.000 10.0 2 -7AY sp2_sp2_5 CAM CAL O0A C04 180.000 5.0 2 -7AY const_47 O0A CAL CAM CAH 180.000 10.0 2 -7AY const_73 CAI CAY CAZ CBA 0.000 10.0 2 -7AY const_70 CAY CAZ CBA CBC 180.000 10.0 2 -7AY other_tor_1 NBD CBC CBA CBB 90.000 10.0 1 -7AY const_67 CBC CBA CBB CAJ 180.000 10.0 2 +7AY const_0 CL1 CAH CAI CAJ 180.000 0.0 1 +7AY const_1 CL1 CAH CAM CAL 180.000 0.0 1 +7AY const_2 C0N C0O C0P N0H 0.000 0.0 1 +7AY const_3 C0O C0P N0H C0E 180.000 0.0 1 +7AY const_4 C05 C00 C01 C02 0.000 0.0 1 +7AY const_5 C01 C00 C05 O0B 180.000 0.0 1 +7AY sp3_sp3_1 O0B C0D C0E N0H 180.000 10.0 3 +7AY sp2_sp3_1 C0E C0D O0B C05 180.000 20.0 3 +7AY sp2_sp3_2 C0K N0H C0E C0D -90.000 20.0 6 +7AY const_6 O0Q C0K N0H C0E 0.000 0.0 1 +7AY const_7 O0Q C0K N0M C0N 180.000 0.0 1 +7AY const_8 O0S C0N C0O C0P 180.000 0.0 1 +7AY const_9 O0S C0N N0M C0K 180.000 0.0 1 +7AY const_10 CAH CAI CAJ CAK 0.000 0.0 1 +7AY const_11 CAH CAI CAY CAZ 180.000 0.0 1 +7AY sp2_sp2_1 C05 C04 O0A CAL 180.000 5.0 2 +7AY sp2_sp2_2 C00 C05 O0B C0D 180.000 5.0 2 +7AY const_12 C00 C01 C02 C03 0.000 0.0 1 +7AY const_13 C01 C02 C03 C04 0.000 0.0 1 +7AY const_14 C02 C03 C04 O0A 180.000 0.0 1 +7AY const_15 O0A C04 C05 O0B 0.000 0.0 1 +7AY const_16 CAI CAJ CAK C31 180.000 0.0 1 +7AY const_17 CAK CAJ CBB CBA 180.000 0.0 1 +7AY sp2_sp3_3 CAL CAK C31 H16 150.000 20.0 6 +7AY const_18 C31 CAK CAL O0A 0.000 0.0 1 +7AY sp2_sp2_3 CAM CAL O0A C04 180.000 5.0 2 +7AY const_19 O0A CAL CAM CAH 180.000 0.0 1 +7AY const_20 CAI CAY CAZ CBA 0.000 0.0 1 +7AY const_21 CAY CAZ CBA CBC 180.000 0.0 1 +7AY const_22 CBC CBA CBB CAJ 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -7AY plan-1 C31 0.020 -7AY plan-1 CAH 0.020 -7AY plan-1 CAI 0.020 -7AY plan-1 CAJ 0.020 -7AY plan-1 CAK 0.020 -7AY plan-1 CAL 0.020 -7AY plan-1 CAM 0.020 -7AY plan-1 CAY 0.020 -7AY plan-1 CAZ 0.020 -7AY plan-1 CBA 0.020 -7AY plan-1 CBB 0.020 -7AY plan-1 CBC 0.020 -7AY plan-1 CL1 0.020 -7AY plan-1 H1 0.020 -7AY plan-1 H2 0.020 -7AY plan-1 H3 0.020 -7AY plan-1 H4 0.020 -7AY plan-1 O0A 0.020 -7AY plan-2 C0E 0.020 -7AY plan-2 C0K 0.020 -7AY plan-2 C0N 0.020 -7AY plan-2 C0O 0.020 -7AY plan-2 C0P 0.020 -7AY plan-2 H11 0.020 -7AY plan-2 H12 0.020 -7AY plan-2 H5 0.020 -7AY plan-2 N0H 0.020 -7AY plan-2 N0M 0.020 -7AY plan-2 O0Q 0.020 -7AY plan-2 O0S 0.020 -7AY plan-3 C00 0.020 -7AY plan-3 C01 0.020 -7AY plan-3 C02 0.020 -7AY plan-3 C03 0.020 -7AY plan-3 C04 0.020 -7AY plan-3 C05 0.020 -7AY plan-3 H13 0.020 -7AY plan-3 H14 0.020 -7AY plan-3 H15 0.020 -7AY plan-3 H6 0.020 -7AY plan-3 O0A 0.020 -7AY plan-3 O0B 0.020 +7AY plan-1 C31 0.020 +7AY plan-1 CAH 0.020 +7AY plan-1 CAI 0.020 +7AY plan-1 CAJ 0.020 +7AY plan-1 CAK 0.020 +7AY plan-1 CAL 0.020 +7AY plan-1 CAM 0.020 +7AY plan-1 CAY 0.020 +7AY plan-1 CBB 0.020 +7AY plan-1 CL1 0.020 +7AY plan-1 H1 0.020 +7AY plan-1 O0A 0.020 +7AY plan-2 C0E 0.020 +7AY plan-2 C0K 0.020 +7AY plan-2 C0N 0.020 +7AY plan-2 C0O 0.020 +7AY plan-2 C0P 0.020 +7AY plan-2 H11 0.020 +7AY plan-2 H12 0.020 +7AY plan-2 H5 0.020 +7AY plan-2 N0H 0.020 +7AY plan-2 N0M 0.020 +7AY plan-2 O0Q 0.020 +7AY plan-2 O0S 0.020 +7AY plan-3 C00 0.020 +7AY plan-3 C01 0.020 +7AY plan-3 C02 0.020 +7AY plan-3 C03 0.020 +7AY plan-3 C04 0.020 +7AY plan-3 C05 0.020 +7AY plan-3 H13 0.020 +7AY plan-3 H14 0.020 +7AY plan-3 H15 0.020 +7AY plan-3 H6 0.020 +7AY plan-3 O0A 0.020 +7AY plan-3 O0B 0.020 +7AY plan-4 CAH 0.020 +7AY plan-4 CAI 0.020 +7AY plan-4 CAJ 0.020 +7AY plan-4 CAK 0.020 +7AY plan-4 CAY 0.020 +7AY plan-4 CAZ 0.020 +7AY plan-4 CBA 0.020 +7AY plan-4 CBB 0.020 +7AY plan-4 CBC 0.020 +7AY plan-4 H2 0.020 +7AY plan-4 H3 0.020 +7AY plan-4 H4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7AY ring-1 CAH YES +7AY ring-1 CAI YES +7AY ring-1 CAJ YES +7AY ring-1 CAK YES +7AY ring-1 CAL YES +7AY ring-1 CAM YES +7AY ring-2 C0P YES +7AY ring-2 C0K YES +7AY ring-2 C0N YES +7AY ring-2 C0O YES +7AY ring-2 N0H YES +7AY ring-2 N0M YES +7AY ring-3 C00 YES +7AY ring-3 C01 YES +7AY ring-3 C02 YES +7AY ring-3 C03 YES +7AY ring-3 C04 YES +7AY ring-3 C05 YES +7AY ring-4 CAI YES +7AY ring-4 CAJ YES +7AY ring-4 CAY YES +7AY ring-4 CAZ YES +7AY ring-4 CBA YES +7AY ring-4 CBB YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -7AY SMILES ACDLabs 12.01 c2(c1c(cc(cc1)C#N)c(C)c(c2)Oc4ccccc4OCCN3C=CC(=O)NC3=O)Cl -7AY InChI InChI 1.03 InChI=1S/C24H18ClN3O4/c1-15-18-12-16(14-26)6-7-17(18)19(25)13-22(15)32-21-5-3-2-4-20(21)31-11-10-28-9-8-23(29)27-24(28)30/h2-9,12-13H,10-11H2,1H3,(H,27,29,30) -7AY InChIKey InChI 1.03 KFUNYNPQHKSQRQ-UHFFFAOYSA-N -7AY SMILES_CANONICAL CACTVS 3.385 Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(Cl)c4ccc(cc14)C#N -7AY SMILES CACTVS 3.385 Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(Cl)c4ccc(cc14)C#N -7AY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)Cl)C#N -7AY SMILES "OpenEye OEToolkits" 2.0.6 Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)Cl)C#N +7AY SMILES ACDLabs 12.01 "c2(c1c(cc(cc1)C#N)c(C)c(c2)Oc4ccccc4OCCN3C=CC(=O)NC3=O)Cl" +7AY InChI InChI 1.03 "InChI=1S/C24H18ClN3O4/c1-15-18-12-16(14-26)6-7-17(18)19(25)13-22(15)32-21-5-3-2-4-20(21)31-11-10-28-9-8-23(29)27-24(28)30/h2-9,12-13H,10-11H2,1H3,(H,27,29,30)" +7AY InChIKey InChI 1.03 KFUNYNPQHKSQRQ-UHFFFAOYSA-N +7AY SMILES_CANONICAL CACTVS 3.385 "Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(Cl)c4ccc(cc14)C#N" +7AY SMILES CACTVS 3.385 "Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(Cl)c4ccc(cc14)C#N" +7AY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)Cl)C#N" +7AY SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)Cl)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7AY acedrg 243 "dictionary generator" -7AY acedrg_database 11 "data source" -7AY rdkit 2017.03.2 "Chemoinformatics tool" -7AY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7AY acedrg 326 "dictionary generator" +7AY acedrg_database 12 "data source" +7AY rdkit 2023.03.3 "Chemoinformatics tool" +7AY servalcat 0.4.120 'optimization tool' diff --git a/7/7BK.cif b/7/7BK.cif index 2edd17980..a224f6f11 100644 --- a/7/7BK.cif +++ b/7/7BK.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,119 +7,170 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -7BK 7BK 2-fluoranyl-5-[2-[(4~{R})-4-methyl-2-oxidanylidene-4-phenyl-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile NON-POLYMER 44 25 . -# +7BK 7BK "2-fluoranyl-5-[2-[(4~{R})-4-methyl-2-oxidanylidene-4-phenyl-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile" NON-POLYMER 44 25 . + data_comp_7BK -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7BK C1 C CH3 0 27.455 0.829 -0.647 -7BK C2 C CT 0 27.363 1.413 -2.062 -7BK C3 C CH2 0 26.124 2.324 -2.186 -7BK N4 N NR5 0 26.610 3.608 -1.708 -7BK C5 C CH2 0 25.713 4.648 -1.236 -7BK C6 C CH2 0 25.515 5.768 -2.229 -7BK C8 C CR6 0 23.711 7.156 -2.992 -7BK C10 C CR16 0 23.489 8.370 -5.063 -7BK C11 C CR6 0 22.880 9.406 -4.391 -7BK C13 C CR6 0 22.678 9.333 -3.019 -7BK C14 C CSP 0 22.041 10.415 -2.313 -7BK C16 C CR16 0 23.096 8.196 -2.313 -7BK C19 C CH2 0 28.488 2.445 -2.291 -7BK C21 C CR16 0 26.164 -0.453 -3.318 -7BK C22 C CR16 0 26.144 -1.530 -4.199 -7BK C23 C CR16 0 27.306 -1.949 -4.812 -7BK C24 C CR16 0 28.490 -1.296 -4.549 -7BK C25 C CR16 0 28.518 -0.219 -3.668 -7BK O7 O O2 0 24.115 6.047 -2.296 -7BK C9 C CR16 0 23.904 7.243 -4.367 -7BK F12 F F 0 22.478 10.503 -5.081 -7BK N15 N NSP 0 21.515 11.262 -1.742 -7BK C17 C CR5 0 27.930 3.733 -1.754 -7BK O18 O O 0 28.562 4.731 -1.414 -7BK C20 C CR6 0 27.351 0.238 -3.041 -7BK H27 H H 0 27.363 1.540 0.006 -7BK H28 H H 0 28.315 0.395 -0.532 -7BK H26 H H 0 26.747 0.179 -0.517 -7BK H29 H H 0 25.824 2.386 -3.116 -7BK H30 H H 0 25.388 1.995 -1.630 -7BK H32 H H 0 26.073 5.021 -0.409 -7BK H31 H H 0 24.848 4.244 -1.030 -7BK H34 H H 0 25.846 5.505 -3.108 -7BK H33 H H 0 26.003 6.562 -1.939 -7BK H36 H H 0 23.623 8.426 -5.993 -7BK H37 H H 0 22.962 8.141 -1.384 -7BK H38 H H 0 28.695 2.540 -3.242 -7BK H39 H H 0 29.303 2.193 -1.812 -7BK H40 H H 0 25.364 -0.183 -2.909 -7BK H41 H H 0 25.331 -1.975 -4.376 -7BK H42 H H 0 27.290 -2.680 -5.408 -7BK H43 H H 0 29.288 -1.580 -4.967 -7BK H44 H H 0 29.333 0.213 -3.503 -7BK H35 H H 0 24.321 6.534 -4.826 +7BK C1 C1 C CH3 0 27.675 0.558 -0.608 +7BK C2 C2 C CT 0 27.420 1.344 -1.906 +7BK C3 C3 C CH2 0 26.168 2.252 -1.778 +7BK N4 N1 N NH0 0 26.618 3.601 -1.428 +7BK C5 C4 C CH2 0 25.702 4.700 -1.138 +7BK C6 C5 C CH2 0 25.327 5.479 -2.378 +7BK C8 C6 C CR6 0 23.918 7.400 -2.962 +7BK C10 C7 C CR16 0 23.560 8.397 -5.127 +7BK C11 C8 C CR6 0 22.723 9.318 -4.539 +7BK C13 C9 C CR6 0 22.463 9.312 -3.181 +7BK C14 C10 C CSP 0 21.584 10.286 -2.592 +7BK C16 C11 C CR16 0 23.072 8.338 -2.393 +7BK C19 C12 C CH2 0 28.490 2.458 -2.095 +7BK C21 C13 C CR16 0 26.157 -0.393 -3.350 +7BK C22 C14 C CR16 0 26.100 -1.359 -4.347 +7BK C23 C15 C CR16 0 27.230 -1.712 -5.037 +7BK C24 C16 C CR16 0 28.419 -1.102 -4.742 +7BK C25 C17 C CR16 0 28.488 -0.134 -3.748 +7BK O7 O1 O O 0 24.419 6.526 -2.013 +7BK C9 C18 C CR16 0 24.161 7.434 -4.337 +7BK F12 F1 F F 0 22.135 10.262 -5.313 +7BK N15 N2 N NSP 0 20.886 11.061 -2.124 +7BK C17 C19 C CR5 0 27.956 3.695 -1.436 +7BK O18 O2 O O 0 28.623 4.655 -1.049 +7BK C20 C20 C CR6 0 27.353 0.267 -3.028 +7BK H27 H27 H H 0 27.731 1.173 0.151 +7BK H28 H28 H H 0 28.515 0.065 -0.687 +7BK H26 H26 H H 0 26.944 -0.072 -0.460 +7BK H29 H29 H H 0 25.560 1.911 -1.098 +7BK H30 H30 H H 0 25.685 2.280 -2.622 +7BK H32 H32 H H 0 24.886 4.342 -0.724 +7BK H31 H31 H H 0 26.125 5.308 -0.493 +7BK H34 H34 H H 0 26.132 5.860 -2.786 +7BK H33 H33 H H 0 24.903 4.880 -3.028 +7BK H36 H36 H H 0 23.721 8.423 -6.055 +7BK H37 H37 H H 0 22.907 8.317 -1.466 +7BK H38 H38 H H 0 28.630 2.655 -3.047 +7BK H39 H39 H H 0 29.355 2.202 -1.702 +7BK H40 H40 H H 0 25.368 -0.171 -2.894 +7BK H41 H41 H H 0 25.278 -1.777 -4.546 +7BK H42 H42 H H 0 27.188 -2.371 -5.711 +7BK H43 H43 H H 0 29.200 -1.342 -5.215 +7BK H44 H44 H H 0 29.317 0.266 -3.567 +7BK H35 H35 H H 0 24.733 6.803 -4.736 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7BK C1 C(C[5]C[6a]C[5]2)(H)3 +7BK C2 C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]HH)(CH3){1|C<4>,1|O<1>,2|C<3>,2|H<1>} +7BK C3 C[5](C[5]C[6a]C[5]C)(N[5]C[5]C)(H)2{1|O<1>,2|C<3>,2|H<1>} +7BK N4 N[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH){1|C<3>,1|C<4>,2|H<1>} +7BK C5 C(N[5]C[5]2)(CHHO)(H)2 +7BK C6 C(CN[5]HH)(OC[6a])(H)2 +7BK C8 C[6a](C[6a]C[6a]H)2(OC){1|C<2>,1|C<3>,1|H<1>} +7BK C10 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|O<2>} +7BK C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|C<3>,2|H<1>} +7BK C13 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CN){1|C<3>,1|H<1>,1|O<2>} +7BK C14 C(C[6a]C[6a]2)(N) +7BK C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|F<1>,1|H<1>} +7BK C19 C[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H)2{1|C<4>,2|C<3>,2|H<1>} +7BK C21 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,2|H<1>,3|C<4>} +7BK C22 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +7BK C23 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +7BK C24 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +7BK C25 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,2|H<1>,3|C<4>} +7BK O7 O(C[6a]C[6a]2)(CCHH) +7BK C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|F<1>,1|H<1>} +7BK F12 F(C[6a]C[6a]2) +7BK N15 N(CC[6a]) +7BK C17 C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<3>,1|C<4>,2|H<1>} +7BK O18 O(C[5]C[5]N[5]) +7BK C20 C[6a](C[6a]C[6a]H)2(C[5]C[5]2C){1|N<3>,2|C<3>,6|H<1>} +7BK H27 H(CC[5]HH) +7BK H28 H(CC[5]HH) +7BK H26 H(CC[5]HH) +7BK H29 H(C[5]C[5]N[5]H) +7BK H30 H(C[5]C[5]N[5]H) +7BK H32 H(CN[5]CH) +7BK H31 H(CN[5]CH) +7BK H34 H(CCHO) +7BK H33 H(CCHO) +7BK H36 H(C[6a]C[6a]2) +7BK H37 H(C[6a]C[6a]2) +7BK H38 H(C[5]C[5]2H) +7BK H39 H(C[5]C[5]2H) +7BK H40 H(C[6a]C[6a]2) +7BK H41 H(C[6a]C[6a]2) +7BK H42 H(C[6a]C[6a]2) +7BK H43 H(C[6a]C[6a]2) +7BK H44 H(C[6a]C[6a]2) +7BK H35 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7BK C11 F12 SINGLE n 1.357 0.0122 1.357 0.0122 -7BK C22 C23 SINGLE y 1.376 0.0124 1.376 0.0124 -7BK C23 C24 DOUBLE y 1.374 0.0127 1.374 0.0127 -7BK C10 C11 DOUBLE y 1.371 0.0100 1.371 0.0100 -7BK C10 C9 SINGLE y 1.383 0.0100 1.383 0.0100 -7BK C21 C22 DOUBLE y 1.388 0.0100 1.388 0.0100 -7BK C11 C13 SINGLE y 1.385 0.0100 1.385 0.0100 -7BK C24 C25 SINGLE y 1.388 0.0100 1.388 0.0100 -7BK C8 C9 DOUBLE y 1.386 0.0109 1.386 0.0109 -7BK C21 C20 SINGLE y 1.394 0.0100 1.394 0.0100 -7BK C25 C20 DOUBLE y 1.394 0.0100 1.394 0.0100 -7BK C13 C14 SINGLE n 1.440 0.0102 1.440 0.0102 -7BK C13 C16 DOUBLE y 1.399 0.0124 1.399 0.0124 -7BK C2 C20 SINGLE n 1.522 0.0105 1.522 0.0105 -7BK C8 C16 SINGLE y 1.384 0.0100 1.384 0.0100 -7BK C8 O7 SINGLE n 1.369 0.0106 1.369 0.0106 -7BK C14 N15 TRIPLE n 1.149 0.0200 1.149 0.0200 -7BK C6 O7 SINGLE n 1.427 0.0107 1.427 0.0107 -7BK C5 C6 SINGLE n 1.505 0.0139 1.505 0.0139 -7BK C2 C19 SINGLE n 1.539 0.0136 1.539 0.0136 -7BK C19 C17 SINGLE n 1.504 0.0100 1.504 0.0100 -7BK C17 O18 DOUBLE n 1.228 0.0100 1.228 0.0100 -7BK C2 C3 SINGLE n 1.539 0.0136 1.539 0.0136 -7BK C1 C2 SINGLE n 1.532 0.0100 1.532 0.0100 -7BK N4 C17 SINGLE n 1.327 0.0200 1.327 0.0200 -7BK C3 N4 SINGLE n 1.453 0.0181 1.453 0.0181 -7BK N4 C5 SINGLE n 1.451 0.0100 1.451 0.0100 -7BK C1 H27 SINGLE n 1.089 0.0100 0.970 0.0163 -7BK C1 H28 SINGLE n 1.089 0.0100 0.970 0.0163 -7BK C1 H26 SINGLE n 1.089 0.0100 0.970 0.0163 -7BK C3 H29 SINGLE n 1.089 0.0100 0.979 0.0200 -7BK C3 H30 SINGLE n 1.089 0.0100 0.979 0.0200 -7BK C5 H32 SINGLE n 1.089 0.0100 0.976 0.0150 -7BK C5 H31 SINGLE n 1.089 0.0100 0.976 0.0150 -7BK C6 H34 SINGLE n 1.089 0.0100 0.976 0.0100 -7BK C6 H33 SINGLE n 1.089 0.0100 0.976 0.0100 -7BK C10 H36 SINGLE n 1.082 0.0130 0.941 0.0159 -7BK C16 H37 SINGLE n 1.082 0.0130 0.940 0.0117 -7BK C19 H38 SINGLE n 1.089 0.0100 0.978 0.0150 -7BK C19 H39 SINGLE n 1.089 0.0100 0.978 0.0150 -7BK C21 H40 SINGLE n 1.082 0.0130 0.938 0.0125 -7BK C22 H41 SINGLE n 1.082 0.0130 0.944 0.0175 -7BK C23 H42 SINGLE n 1.082 0.0130 0.944 0.0161 -7BK C24 H43 SINGLE n 1.082 0.0130 0.944 0.0175 -7BK C25 H44 SINGLE n 1.082 0.0130 0.938 0.0125 -7BK C9 H35 SINGLE n 1.082 0.0130 0.942 0.0110 +7BK C11 F12 SINGLE n 1.355 0.0153 1.355 0.0153 +7BK C22 C23 SINGLE y 1.376 0.0151 1.376 0.0151 +7BK C23 C24 DOUBLE y 1.375 0.0155 1.375 0.0155 +7BK C10 C11 DOUBLE y 1.382 0.0181 1.382 0.0181 +7BK C10 C9 SINGLE y 1.383 0.0100 1.383 0.0100 +7BK C21 C22 DOUBLE y 1.389 0.0100 1.389 0.0100 +7BK C11 C13 SINGLE y 1.385 0.0100 1.385 0.0100 +7BK C24 C25 SINGLE y 1.389 0.0100 1.389 0.0100 +7BK C8 C9 DOUBLE y 1.385 0.0121 1.385 0.0121 +7BK C21 C20 SINGLE y 1.394 0.0100 1.394 0.0100 +7BK C25 C20 DOUBLE y 1.394 0.0100 1.394 0.0100 +7BK C13 C14 SINGLE n 1.438 0.0100 1.438 0.0100 +7BK C13 C16 DOUBLE y 1.393 0.0100 1.393 0.0100 +7BK C2 C20 SINGLE n 1.527 0.0129 1.527 0.0129 +7BK C8 C16 SINGLE y 1.384 0.0100 1.384 0.0100 +7BK C8 O7 SINGLE n 1.372 0.0112 1.372 0.0112 +7BK C14 N15 TRIPLE n 1.143 0.0104 1.143 0.0104 +7BK C6 O7 SINGLE n 1.430 0.0100 1.430 0.0100 +7BK C5 C6 SINGLE n 1.510 0.0107 1.510 0.0107 +7BK C2 C19 SINGLE n 1.547 0.0100 1.547 0.0100 +7BK C19 C17 SINGLE n 1.507 0.0200 1.507 0.0200 +7BK C17 O18 DOUBLE n 1.230 0.0103 1.230 0.0103 +7BK C2 C3 SINGLE n 1.539 0.0109 1.539 0.0109 +7BK C1 C2 SINGLE n 1.528 0.0106 1.528 0.0106 +7BK N4 C17 SINGLE n 1.340 0.0200 1.340 0.0200 +7BK C3 N4 SINGLE n 1.462 0.0100 1.462 0.0100 +7BK N4 C5 SINGLE n 1.453 0.0110 1.453 0.0110 +7BK C1 H27 SINGLE n 1.092 0.0100 0.976 0.0200 +7BK C1 H28 SINGLE n 1.092 0.0100 0.976 0.0200 +7BK C1 H26 SINGLE n 1.092 0.0100 0.976 0.0200 +7BK C3 H29 SINGLE n 1.092 0.0100 0.973 0.0131 +7BK C3 H30 SINGLE n 1.092 0.0100 0.973 0.0131 +7BK C5 H32 SINGLE n 1.092 0.0100 0.982 0.0105 +7BK C5 H31 SINGLE n 1.092 0.0100 0.982 0.0105 +7BK C6 H34 SINGLE n 1.092 0.0100 0.980 0.0109 +7BK C6 H33 SINGLE n 1.092 0.0100 0.980 0.0109 +7BK C10 H36 SINGLE n 1.085 0.0150 0.942 0.0164 +7BK C16 H37 SINGLE n 1.085 0.0150 0.942 0.0179 +7BK C19 H38 SINGLE n 1.092 0.0100 0.983 0.0117 +7BK C19 H39 SINGLE n 1.092 0.0100 0.983 0.0117 +7BK C21 H40 SINGLE n 1.085 0.0150 0.939 0.0119 +7BK C22 H41 SINGLE n 1.085 0.0150 0.944 0.0180 +7BK C23 H42 SINGLE n 1.085 0.0150 0.944 0.0170 +7BK C24 H43 SINGLE n 1.085 0.0150 0.944 0.0180 +7BK C25 H44 SINGLE n 1.085 0.0150 0.939 0.0119 +7BK C9 H35 SINGLE n 1.085 0.0150 0.941 0.0113 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -128,86 +178,87 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7BK C2 C1 H27 109.467 1.50 -7BK C2 C1 H28 109.467 1.50 -7BK C2 C1 H26 109.467 1.50 -7BK H27 C1 H28 109.409 1.50 -7BK H27 C1 H26 109.409 1.50 -7BK H28 C1 H26 109.409 1.50 -7BK C20 C2 C19 114.426 2.29 -7BK C20 C2 C3 114.426 2.29 -7BK C20 C2 C1 111.938 2.18 -7BK C19 C2 C3 104.443 2.26 -7BK C19 C2 C1 111.938 1.56 -7BK C3 C2 C1 111.938 1.56 -7BK C2 C3 N4 102.354 1.84 -7BK C2 C3 H29 110.766 1.50 -7BK C2 C3 H30 110.766 1.50 -7BK N4 C3 H29 110.954 1.50 -7BK N4 C3 H30 110.954 1.50 -7BK H29 C3 H30 109.055 1.50 -7BK C17 N4 C3 114.570 1.50 -7BK C17 N4 C5 123.236 1.50 -7BK C3 N4 C5 122.195 1.75 -7BK C6 C5 N4 113.441 1.50 -7BK C6 C5 H32 108.981 1.50 -7BK C6 C5 H31 108.981 1.50 -7BK N4 C5 H32 108.795 1.50 -7BK N4 C5 H31 108.795 1.50 -7BK H32 C5 H31 108.015 1.50 -7BK O7 C6 C5 107.210 1.69 -7BK O7 C6 H34 110.249 1.50 -7BK O7 C6 H33 110.249 1.50 -7BK C5 C6 H34 110.298 1.50 -7BK C5 C6 H33 110.298 1.50 -7BK H34 C6 H33 108.568 1.50 -7BK C9 C8 C16 120.333 1.50 -7BK C9 C8 O7 120.106 3.00 -7BK C16 C8 O7 119.561 3.00 -7BK C11 C10 C9 119.050 1.50 -7BK C11 C10 H36 120.512 1.50 -7BK C9 C10 H36 120.437 1.50 -7BK F12 C11 C10 119.611 1.50 -7BK F12 C11 C13 120.047 1.50 -7BK C10 C11 C13 120.342 1.50 -7BK C11 C13 C14 120.190 1.50 -7BK C11 C13 C16 120.271 1.50 -7BK C14 C13 C16 119.539 1.50 -7BK C13 C14 N15 177.968 1.50 -7BK C13 C16 C8 120.175 1.50 -7BK C13 C16 H37 119.894 1.50 -7BK C8 C16 H37 119.931 1.50 -7BK C2 C19 C17 104.009 1.83 -7BK C2 C19 H38 110.766 1.50 -7BK C2 C19 H39 110.766 1.50 -7BK C17 C19 H38 109.785 2.27 -7BK C17 C19 H39 109.785 2.27 -7BK H38 C19 H39 108.498 1.56 -7BK C22 C21 C20 120.928 1.50 -7BK C22 C21 H40 119.704 1.50 -7BK C20 C21 H40 119.367 1.50 -7BK C23 C22 C21 120.206 1.50 -7BK C23 C22 H41 119.980 1.50 -7BK C21 C22 H41 119.814 1.50 -7BK C22 C23 C24 119.836 1.50 -7BK C22 C23 H42 120.082 1.50 -7BK C24 C23 H42 120.082 1.50 -7BK C23 C24 C25 120.206 1.50 -7BK C23 C24 H43 119.980 1.50 -7BK C25 C24 H43 119.814 1.50 -7BK C24 C25 C20 120.928 1.50 -7BK C24 C25 H44 119.704 1.50 -7BK C20 C25 H44 119.367 1.50 -7BK C8 O7 C6 117.636 1.50 -7BK C10 C9 C8 119.829 1.50 -7BK C10 C9 H35 120.186 1.50 -7BK C8 C9 H35 119.985 1.50 -7BK C19 C17 O18 127.062 1.56 -7BK C19 C17 N4 108.296 1.50 -7BK O18 C17 N4 124.642 1.50 -7BK C21 C20 C25 117.895 1.50 -7BK C21 C20 C2 121.053 2.07 -7BK C25 C20 C2 121.053 2.07 +7BK C2 C1 H27 109.467 1.50 +7BK C2 C1 H28 109.467 1.50 +7BK C2 C1 H26 109.467 1.50 +7BK H27 C1 H28 109.436 1.50 +7BK H27 C1 H26 109.436 1.50 +7BK H28 C1 H26 109.436 1.50 +7BK C20 C2 C19 114.044 2.01 +7BK C20 C2 C3 114.044 2.01 +7BK C20 C2 C1 111.153 3.00 +7BK C19 C2 C3 104.595 3.00 +7BK C19 C2 C1 111.767 2.16 +7BK C3 C2 C1 111.767 2.16 +7BK C2 C3 N4 102.532 3.00 +7BK C2 C3 H29 110.798 1.50 +7BK C2 C3 H30 110.798 1.50 +7BK N4 C3 H29 110.987 1.50 +7BK N4 C3 H30 110.987 1.50 +7BK H29 C3 H30 109.026 1.64 +7BK C17 N4 C3 114.259 3.00 +7BK C17 N4 C5 123.704 1.50 +7BK C3 N4 C5 122.037 3.00 +7BK C6 C5 N4 113.042 1.50 +7BK C6 C5 H32 109.090 1.50 +7BK C6 C5 H31 109.090 1.50 +7BK N4 C5 H32 108.852 1.50 +7BK N4 C5 H31 108.852 1.50 +7BK H32 C5 H31 108.054 1.50 +7BK O7 C6 C5 107.846 1.92 +7BK O7 C6 H34 110.158 1.50 +7BK O7 C6 H33 110.158 1.50 +7BK C5 C6 H34 110.175 1.50 +7BK C5 C6 H33 110.175 1.50 +7BK H34 C6 H33 108.689 1.50 +7BK C9 C8 C16 120.160 1.50 +7BK C9 C8 O7 120.253 3.00 +7BK C16 C8 O7 119.587 3.00 +7BK C11 C10 C9 119.012 1.50 +7BK C11 C10 H36 120.480 1.50 +7BK C9 C10 H36 120.508 1.50 +7BK F12 C11 C10 118.886 1.50 +7BK F12 C11 C13 118.589 1.50 +7BK C10 C11 C13 122.525 1.50 +7BK C11 C13 C14 120.923 1.50 +7BK C11 C13 C16 118.604 1.50 +7BK C14 C13 C16 120.473 1.50 +7BK C13 C14 N15 180.000 3.00 +7BK C13 C16 C8 120.016 1.50 +7BK C13 C16 H37 119.989 1.50 +7BK C8 C16 H37 119.996 1.50 +7BK C2 C19 C17 103.889 3.00 +7BK C2 C19 H38 110.798 1.50 +7BK C2 C19 H39 110.798 1.50 +7BK C17 C19 H38 109.785 3.00 +7BK C17 C19 H39 109.785 3.00 +7BK H38 C19 H39 108.505 2.19 +7BK C22 C21 C20 120.861 1.50 +7BK C22 C21 H40 119.677 1.50 +7BK C20 C21 H40 119.462 1.50 +7BK C23 C22 C21 120.224 1.50 +7BK C23 C22 H41 119.974 1.50 +7BK C21 C22 H41 119.802 1.50 +7BK C22 C23 C24 119.847 1.50 +7BK C22 C23 H42 120.076 1.50 +7BK C24 C23 H42 120.076 1.50 +7BK C23 C24 C25 120.224 1.50 +7BK C23 C24 H43 119.974 1.50 +7BK C25 C24 H43 119.802 1.50 +7BK C24 C25 C20 120.861 1.50 +7BK C24 C25 H44 119.677 1.50 +7BK C20 C25 H44 119.462 1.50 +7BK C8 O7 C6 117.394 1.50 +7BK C10 C9 C8 119.684 1.50 +7BK C10 C9 H35 120.187 1.50 +7BK C8 C9 H35 120.129 1.50 +7BK C19 C17 O18 126.172 1.50 +7BK C19 C17 N4 108.874 1.50 +7BK O18 C17 N4 124.954 1.50 +7BK C21 C20 C25 117.984 1.50 +7BK C21 C20 C2 121.008 3.00 +7BK C25 C20 C2 121.008 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -218,30 +269,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7BK sp3_sp3_31 H27 C1 C2 C20 180.000 10.0 3 -7BK sp2_sp3_4 O18 C17 C19 C2 180.000 10.0 6 -7BK const_21 C20 C21 C22 C23 0.000 10.0 2 -7BK const_41 C25 C20 C21 C22 0.000 10.0 2 -7BK const_25 C21 C22 C23 C24 0.000 10.0 2 -7BK const_29 C22 C23 C24 C25 0.000 10.0 2 -7BK const_33 C23 C24 C25 C20 0.000 10.0 2 -7BK const_37 C21 C20 C25 C24 0.000 10.0 2 -7BK sp3_sp3_3 C17 C19 C2 C1 -60.000 10.0 3 -7BK sp3_sp3_28 C1 C2 C3 N4 -60.000 10.0 3 -7BK sp2_sp3_15 C21 C20 C2 C1 30.000 10.0 6 -7BK sp2_sp3_10 C5 N4 C3 C2 180.000 10.0 6 -7BK sp2_sp2_4 O18 C17 N4 C5 0.000 5.0 2 -7BK sp2_sp3_20 C17 N4 C5 C6 -90.000 10.0 6 -7BK sp3_sp3_13 N4 C5 C6 O7 180.000 10.0 3 -7BK sp3_sp3_10 C5 C6 O7 C8 180.000 10.0 3 -7BK const_46 C13 C16 C8 O7 180.000 10.0 2 -7BK sp2_sp2_5 C9 C8 O7 C6 180.000 5.0 2 -7BK const_sp2_sp2_3 O7 C8 C9 C10 180.000 5.0 2 -7BK const_sp2_sp2_5 C11 C10 C9 C8 0.000 5.0 2 -7BK const_10 C9 C10 C11 F12 180.000 10.0 2 -7BK const_16 F12 C11 C13 C14 0.000 10.0 2 -7BK other_tor_1 N15 C14 C13 C11 90.000 10.0 1 -7BK const_19 C14 C13 C16 C8 180.000 10.0 2 +7BK sp3_sp3_1 H27 C1 C2 C20 180.000 10.0 3 +7BK sp2_sp3_1 O18 C17 C19 C2 180.000 20.0 6 +7BK const_0 C20 C21 C22 C23 0.000 0.0 1 +7BK const_1 C25 C20 C21 C22 0.000 0.0 1 +7BK const_2 C21 C22 C23 C24 0.000 0.0 1 +7BK const_3 C22 C23 C24 C25 0.000 0.0 1 +7BK const_4 C23 C24 C25 C20 0.000 0.0 1 +7BK const_5 C21 C20 C25 C24 0.000 0.0 1 +7BK sp3_sp3_2 C17 C19 C2 C1 -60.000 10.0 3 +7BK sp3_sp3_3 C1 C2 C3 N4 -60.000 10.0 3 +7BK sp2_sp3_2 C21 C20 C2 C1 30.000 20.0 6 +7BK sp2_sp3_3 C5 N4 C3 C2 180.000 20.0 6 +7BK sp2_sp2_1 O18 C17 N4 C5 0.000 5.0 1 +7BK sp2_sp3_4 C17 N4 C5 C6 -90.000 20.0 6 +7BK sp3_sp3_4 N4 C5 C6 O7 180.000 10.0 3 +7BK sp2_sp3_5 C5 C6 O7 C8 180.000 20.0 3 +7BK const_6 C13 C16 C8 O7 180.000 0.0 1 +7BK sp2_sp2_2 C9 C8 O7 C6 180.000 5.0 2 +7BK const_7 O7 C8 C9 C10 180.000 0.0 1 +7BK const_8 C11 C10 C9 C8 0.000 0.0 1 +7BK const_9 C9 C10 C11 F12 180.000 0.0 1 +7BK const_10 F12 C11 C13 C14 0.000 0.0 1 +7BK const_11 C14 C13 C16 C8 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -250,62 +301,88 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -7BK chir_1 C2 C3 C20 C19 negative +7BK chir_1 C2 C3 C20 C19 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -7BK plan-1 C10 0.020 -7BK plan-1 C11 0.020 -7BK plan-1 C13 0.020 -7BK plan-1 C14 0.020 -7BK plan-1 C16 0.020 -7BK plan-1 C8 0.020 -7BK plan-1 C9 0.020 -7BK plan-1 F12 0.020 -7BK plan-1 H35 0.020 -7BK plan-1 H36 0.020 -7BK plan-1 H37 0.020 -7BK plan-1 O7 0.020 -7BK plan-2 C2 0.020 -7BK plan-2 C20 0.020 -7BK plan-2 C21 0.020 -7BK plan-2 C22 0.020 -7BK plan-2 C23 0.020 -7BK plan-2 C24 0.020 -7BK plan-2 C25 0.020 -7BK plan-2 H40 0.020 -7BK plan-2 H41 0.020 -7BK plan-2 H42 0.020 -7BK plan-2 H43 0.020 -7BK plan-2 H44 0.020 -7BK plan-3 C17 0.020 -7BK plan-3 C3 0.020 -7BK plan-3 C5 0.020 -7BK plan-3 N4 0.020 -7BK plan-4 C17 0.020 -7BK plan-4 C19 0.020 -7BK plan-4 N4 0.020 -7BK plan-4 O18 0.020 +7BK plan-1 C10 0.020 +7BK plan-1 C11 0.020 +7BK plan-1 C13 0.020 +7BK plan-1 C14 0.020 +7BK plan-1 C16 0.020 +7BK plan-1 C8 0.020 +7BK plan-1 C9 0.020 +7BK plan-1 F12 0.020 +7BK plan-1 H35 0.020 +7BK plan-1 H36 0.020 +7BK plan-1 H37 0.020 +7BK plan-1 O7 0.020 +7BK plan-2 C2 0.020 +7BK plan-2 C20 0.020 +7BK plan-2 C21 0.020 +7BK plan-2 C22 0.020 +7BK plan-2 C23 0.020 +7BK plan-2 C24 0.020 +7BK plan-2 C25 0.020 +7BK plan-2 H40 0.020 +7BK plan-2 H41 0.020 +7BK plan-2 H42 0.020 +7BK plan-2 H43 0.020 +7BK plan-2 H44 0.020 +7BK plan-3 C17 0.020 +7BK plan-3 C3 0.020 +7BK plan-3 C5 0.020 +7BK plan-3 N4 0.020 +7BK plan-4 C17 0.020 +7BK plan-4 C19 0.020 +7BK plan-4 N4 0.020 +7BK plan-4 O18 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7BK ring-1 C8 YES +7BK ring-1 C10 YES +7BK ring-1 C11 YES +7BK ring-1 C13 YES +7BK ring-1 C16 YES +7BK ring-1 C9 YES +7BK ring-2 C2 NO +7BK ring-2 C3 NO +7BK ring-2 N4 NO +7BK ring-2 C19 NO +7BK ring-2 C17 NO +7BK ring-3 C21 YES +7BK ring-3 C22 YES +7BK ring-3 C23 YES +7BK ring-3 C24 YES +7BK ring-3 C25 YES +7BK ring-3 C20 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -7BK InChI InChI 1.03 InChI=1S/C20H19FN2O2/c1-20(16-5-3-2-4-6-16)12-19(24)23(14-20)9-10-25-17-7-8-18(21)15(11-17)13-22/h2-8,11H,9-10,12,14H2,1H3/t20-/m0/s1 -7BK InChIKey InChI 1.03 WMVNTKWNIVSPIC-FQEVSTJZSA-N -7BK SMILES_CANONICAL CACTVS 3.385 C[C@]1(CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1)c3ccccc3 -7BK SMILES CACTVS 3.385 C[C]1(CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1)c3ccccc3 -7BK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C[C@@]1(CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F)c3ccccc3 -7BK SMILES "OpenEye OEToolkits" 2.0.6 CC1(CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F)c3ccccc3 +7BK InChI InChI 1.03 "InChI=1S/C20H19FN2O2/c1-20(16-5-3-2-4-6-16)12-19(24)23(14-20)9-10-25-17-7-8-18(21)15(11-17)13-22/h2-8,11H,9-10,12,14H2,1H3/t20-/m0/s1" +7BK InChIKey InChI 1.03 WMVNTKWNIVSPIC-FQEVSTJZSA-N +7BK SMILES_CANONICAL CACTVS 3.385 "C[C@]1(CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1)c3ccccc3" +7BK SMILES CACTVS 3.385 "C[C]1(CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1)c3ccccc3" +7BK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@]1(CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F)c3ccccc3" +7BK SMILES "OpenEye OEToolkits" 2.0.6 "CC1(CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F)c3ccccc3" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7BK acedrg 243 "dictionary generator" -7BK acedrg_database 11 "data source" -7BK rdkit 2017.03.2 "Chemoinformatics tool" -7BK refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7BK acedrg 326 "dictionary generator" +7BK acedrg_database 12 "data source" +7BK rdkit 2023.03.3 "Chemoinformatics tool" +7BK servalcat 0.4.120 'optimization tool' diff --git a/7/7BP.cif b/7/7BP.cif index 2fdea2575..6b06dba01 100644 --- a/7/7BP.cif +++ b/7/7BP.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,116 +7,166 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -7BP 7BP 5-[2-[(4~{S})-4-~{tert}-butyl-2-oxidanylidene-pyrrolidin-1-yl]ethoxy]-2-fluoranyl-benzenecarbonitrile NON-POLYMER 43 22 . -# +7BP 7BP "5-[2-[(4~{S})-4-~{tert}-butyl-2-oxidanylidene-pyrrolidin-1-yl]ethoxy]-2-fluoranyl-benzenecarbonitrile" NON-POLYMER 43 22 . + data_comp_7BP -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7BP C1 C CH3 0 26.169 -0.825 -2.603 -7BP C2 C CT 0 27.435 -0.016 -2.293 -7BP C3 C CH3 0 27.772 -0.196 -0.802 -7BP C5 C CH1 0 27.208 1.477 -2.669 -7BP C7 C CH2 0 26.188 2.255 -1.824 -7BP C10 C CH2 0 25.547 5.702 -2.607 -7BP C12 C CR6 0 23.915 7.438 -2.978 -7BP C13 C CR16 0 24.067 7.627 -4.350 -7BP C14 C CR16 0 23.711 8.834 -4.936 -7BP C15 C CR6 0 23.200 9.849 -4.161 -7BP C21 C CR5 0 27.946 3.741 -2.283 -7BP C23 C CH2 0 28.453 2.371 -2.653 -7BP C4 C CH3 0 28.589 -0.596 -3.125 -7BP N8 N NR5 0 26.683 3.624 -1.872 -7BP C9 C CH2 0 25.857 4.752 -1.476 -7BP O11 O O2 0 24.251 6.257 -2.367 -7BP F16 F F 0 22.855 11.025 -4.746 -7BP C17 C CR6 0 23.037 9.677 -2.793 -7BP C18 C CSP 0 22.503 10.738 -1.979 -7BP N19 N NSP 0 22.018 11.572 -1.353 -7BP C20 C CR16 0 23.396 8.460 -2.197 -7BP O22 O O 0 28.579 4.793 -2.352 -7BP H24 H H 0 25.963 -0.761 -3.552 -7BP H25 H H 0 25.420 -0.477 -2.089 -7BP H26 H H 0 26.310 -1.759 -2.369 -7BP H29 H H 0 28.347 0.525 -0.499 -7BP H27 H H 0 28.229 -1.045 -0.668 -7BP H28 H H 0 26.953 -0.192 -0.276 -7BP H6 H H 0 26.885 1.469 -3.605 -7BP H33 H H 0 25.289 2.193 -2.212 -7BP H34 H H 0 26.152 1.931 -0.902 -7BP H38 H H 0 25.555 5.226 -3.459 -7BP H37 H H 0 26.219 6.410 -2.642 -7BP H39 H H 0 24.416 6.933 -4.882 -7BP H40 H H 0 23.819 8.956 -5.863 -7BP H42 H H 0 28.873 2.394 -3.527 -7BP H43 H H 0 29.103 2.066 -2.002 -7BP H30 H H 0 28.511 -0.295 -4.048 -7BP H31 H H 0 28.558 -1.568 -3.103 -7BP H32 H H 0 29.441 -0.297 -2.763 -7BP H36 H H 0 25.020 4.412 -1.106 -7BP H35 H H 0 26.319 5.244 -0.770 -7BP H41 H H 0 23.288 8.338 -1.271 +7BP C1 C1 C CH3 0 26.115 -0.743 -2.746 +7BP C2 C2 C CT 0 27.444 -0.058 -2.342 +7BP C3 C3 C CH3 0 27.779 -0.507 -0.897 +7BP C5 C4 C CH1 0 27.330 1.500 -2.526 +7BP C7 C5 C CH2 0 26.240 2.279 -1.761 +7BP C10 C6 C CH2 0 25.342 5.551 -2.593 +7BP C12 C7 C CR6 0 24.064 7.616 -2.970 +7BP C13 C8 C CR16 0 24.120 7.670 -4.364 +7BP C14 C9 C CR16 0 23.504 8.705 -5.045 +7BP C15 C10 C CR6 0 22.837 9.674 -4.330 +7BP C21 C11 C CR5 0 28.021 3.766 -2.065 +7BP C23 C12 C CH2 0 28.568 2.386 -2.295 +7BP C4 C13 C CH3 0 28.543 -0.633 -3.270 +7BP N8 N1 N NH0 0 26.715 3.664 -1.741 +7BP C9 C14 C CH2 0 25.861 4.795 -1.391 +7BP O11 O1 O O 0 24.605 6.681 -2.108 +7BP F16 F1 F F 0 22.233 10.687 -4.997 +7BP C17 C15 C CR6 0 22.762 9.647 -2.949 +7BP C18 C16 C CSP 0 22.058 10.671 -2.225 +7BP N19 N2 N NSP 0 21.499 11.485 -1.650 +7BP C20 C17 C CR16 0 23.386 8.602 -2.272 +7BP O22 O2 O O 0 28.667 4.812 -2.147 +7BP H24 H24 H H 0 25.400 -0.489 -2.131 +7BP H25 H25 H H 0 26.213 -1.715 -2.723 +7BP H26 H26 H H 0 25.860 -0.475 -3.650 +7BP H29 H29 H H 0 28.637 -0.133 -0.620 +7BP H27 H27 H H 0 27.830 -1.482 -0.846 +7BP H28 H28 H H 0 27.088 -0.197 -0.281 +7BP H6 H6 H H 0 27.145 1.643 -3.491 +7BP H33 H33 H H 0 26.113 1.940 -0.835 +7BP H34 H34 H H 0 25.372 2.211 -2.245 +7BP H38 H38 H H 0 26.091 5.848 -3.150 +7BP H37 H37 H H 0 24.760 4.973 -3.130 +7BP H39 H39 H H 0 24.578 7.007 -4.849 +7BP H40 H40 H H 0 23.540 8.746 -5.985 +7BP H42 H42 H H 0 29.153 2.378 -3.074 +7BP H43 H43 H H 0 29.078 2.090 -1.520 +7BP H30 H30 H H 0 28.379 -0.361 -4.194 +7BP H31 H31 H H 0 28.546 -1.610 -3.229 +7BP H32 H32 H H 0 29.423 -0.309 -2.999 +7BP H36 H36 H H 0 25.097 4.473 -0.863 +7BP H35 H35 H H 0 26.376 5.413 -0.828 +7BP H41 H41 H H 0 23.347 8.566 -1.332 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7BP C1 C(CC[5]CC)(H)3 +7BP C2 C(C[5]C[5]2H)(CH3)3 +7BP C3 C(CC[5]CC)(H)3 +7BP C5 C[5](C[5]C[5]HH)(C[5]N[5]HH)(CC3)(H){1|C<4>,1|O<1>} +7BP C7 C[5](C[5]C[5]CH)(N[5]C[5]C)(H)2{1|O<1>,2|H<1>} +7BP C10 C(CN[5]HH)(OC[6a])(H)2 +7BP C12 C[6a](C[6a]C[6a]H)2(OC){1|C<2>,1|C<3>,1|H<1>} +7BP C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|F<1>,1|H<1>} +7BP C14 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|O<2>} +7BP C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|C<3>,2|H<1>} +7BP C21 C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<4>,3|H<1>} +7BP C23 C[5](C[5]C[5]CH)(C[5]N[5]O)(H)2{1|C<4>,2|H<1>} +7BP C4 C(CC[5]CC)(H)3 +7BP N8 N[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH){1|C<4>,3|H<1>} +7BP C9 C(N[5]C[5]2)(CHHO)(H)2 +7BP O11 O(C[6a]C[6a]2)(CCHH) +7BP F16 F(C[6a]C[6a]2) +7BP C17 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CN){1|C<3>,1|H<1>,1|O<2>} +7BP C18 C(C[6a]C[6a]2)(N) +7BP N19 N(CC[6a]) +7BP C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|F<1>,1|H<1>} +7BP O22 O(C[5]C[5]N[5]) +7BP H24 H(CCHH) +7BP H25 H(CCHH) +7BP H26 H(CCHH) +7BP H29 H(CCHH) +7BP H27 H(CCHH) +7BP H28 H(CCHH) +7BP H6 H(C[5]C[5]2C) +7BP H33 H(C[5]C[5]N[5]H) +7BP H34 H(C[5]C[5]N[5]H) +7BP H38 H(CCHO) +7BP H37 H(CCHO) +7BP H39 H(C[6a]C[6a]2) +7BP H40 H(C[6a]C[6a]2) +7BP H42 H(C[5]C[5]2H) +7BP H43 H(C[5]C[5]2H) +7BP H30 H(CCHH) +7BP H31 H(CCHH) +7BP H32 H(CCHH) +7BP H36 H(CN[5]CH) +7BP H35 H(CN[5]CH) +7BP H41 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7BP C15 F16 SINGLE n 1.357 0.0122 1.357 0.0122 -7BP C14 C15 SINGLE y 1.371 0.0100 1.371 0.0100 -7BP C13 C14 DOUBLE y 1.383 0.0100 1.383 0.0100 -7BP C15 C17 DOUBLE y 1.385 0.0100 1.385 0.0100 -7BP C12 C13 SINGLE y 1.386 0.0109 1.386 0.0109 -7BP C17 C18 SINGLE n 1.440 0.0102 1.440 0.0102 -7BP C17 C20 SINGLE y 1.399 0.0124 1.399 0.0124 -7BP C2 C4 SINGLE n 1.532 0.0140 1.532 0.0140 -7BP C12 C20 DOUBLE y 1.384 0.0100 1.384 0.0100 -7BP C12 O11 SINGLE n 1.369 0.0106 1.369 0.0106 -7BP C1 C2 SINGLE n 1.532 0.0140 1.532 0.0140 -7BP C5 C23 SINGLE n 1.531 0.0100 1.531 0.0100 -7BP C2 C5 SINGLE n 1.549 0.0100 1.549 0.0100 -7BP C5 C7 SINGLE n 1.530 0.0121 1.530 0.0121 -7BP C18 N19 TRIPLE n 1.149 0.0200 1.149 0.0200 -7BP C10 O11 SINGLE n 1.427 0.0107 1.427 0.0107 -7BP C10 C9 SINGLE n 1.505 0.0139 1.505 0.0139 -7BP C21 C23 SINGLE n 1.508 0.0156 1.508 0.0156 -7BP C2 C3 SINGLE n 1.532 0.0140 1.532 0.0140 -7BP C21 O22 DOUBLE n 1.229 0.0100 1.229 0.0100 -7BP C21 N8 SINGLE n 1.327 0.0200 1.327 0.0200 -7BP C7 N8 SINGLE n 1.453 0.0189 1.453 0.0189 -7BP N8 C9 SINGLE n 1.451 0.0100 1.451 0.0100 -7BP C1 H24 SINGLE n 1.089 0.0100 0.973 0.0146 -7BP C1 H25 SINGLE n 1.089 0.0100 0.973 0.0146 -7BP C1 H26 SINGLE n 1.089 0.0100 0.973 0.0146 -7BP C3 H29 SINGLE n 1.089 0.0100 0.973 0.0146 -7BP C3 H27 SINGLE n 1.089 0.0100 0.973 0.0146 -7BP C3 H28 SINGLE n 1.089 0.0100 0.973 0.0146 -7BP C5 H6 SINGLE n 1.089 0.0100 0.990 0.0135 -7BP C7 H33 SINGLE n 1.089 0.0100 0.981 0.0200 -7BP C7 H34 SINGLE n 1.089 0.0100 0.981 0.0200 -7BP C10 H38 SINGLE n 1.089 0.0100 0.976 0.0100 -7BP C10 H37 SINGLE n 1.089 0.0100 0.976 0.0100 -7BP C13 H39 SINGLE n 1.082 0.0130 0.942 0.0110 -7BP C14 H40 SINGLE n 1.082 0.0130 0.941 0.0159 -7BP C23 H42 SINGLE n 1.089 0.0100 0.970 0.0100 -7BP C23 H43 SINGLE n 1.089 0.0100 0.970 0.0100 -7BP C4 H30 SINGLE n 1.089 0.0100 0.973 0.0146 -7BP C4 H31 SINGLE n 1.089 0.0100 0.973 0.0146 -7BP C4 H32 SINGLE n 1.089 0.0100 0.973 0.0146 -7BP C9 H36 SINGLE n 1.089 0.0100 0.976 0.0150 -7BP C9 H35 SINGLE n 1.089 0.0100 0.976 0.0150 -7BP C20 H41 SINGLE n 1.082 0.0130 0.940 0.0117 +7BP C15 F16 SINGLE n 1.355 0.0153 1.355 0.0153 +7BP C14 C15 SINGLE y 1.382 0.0181 1.382 0.0181 +7BP C13 C14 DOUBLE y 1.383 0.0100 1.383 0.0100 +7BP C15 C17 DOUBLE y 1.385 0.0100 1.385 0.0100 +7BP C12 C13 SINGLE y 1.385 0.0121 1.385 0.0121 +7BP C17 C18 SINGLE n 1.438 0.0100 1.438 0.0100 +7BP C17 C20 SINGLE y 1.393 0.0100 1.393 0.0100 +7BP C2 C4 SINGLE n 1.534 0.0100 1.534 0.0100 +7BP C12 C20 DOUBLE y 1.384 0.0100 1.384 0.0100 +7BP C12 O11 SINGLE n 1.372 0.0112 1.372 0.0112 +7BP C1 C2 SINGLE n 1.534 0.0100 1.534 0.0100 +7BP C5 C23 SINGLE n 1.530 0.0104 1.530 0.0104 +7BP C2 C5 SINGLE n 1.546 0.0100 1.546 0.0100 +7BP C5 C7 SINGLE n 1.532 0.0100 1.532 0.0100 +7BP C18 N19 TRIPLE n 1.143 0.0104 1.143 0.0104 +7BP C10 O11 SINGLE n 1.430 0.0100 1.430 0.0100 +7BP C10 C9 SINGLE n 1.510 0.0107 1.510 0.0107 +7BP C21 C23 SINGLE n 1.505 0.0144 1.505 0.0144 +7BP C2 C3 SINGLE n 1.534 0.0100 1.534 0.0100 +7BP C21 O22 DOUBLE n 1.230 0.0103 1.230 0.0103 +7BP C21 N8 SINGLE n 1.340 0.0200 1.340 0.0200 +7BP C7 N8 SINGLE n 1.462 0.0100 1.462 0.0100 +7BP N8 C9 SINGLE n 1.453 0.0110 1.453 0.0110 +7BP C1 H24 SINGLE n 1.092 0.0100 0.975 0.0146 +7BP C1 H25 SINGLE n 1.092 0.0100 0.975 0.0146 +7BP C1 H26 SINGLE n 1.092 0.0100 0.975 0.0146 +7BP C3 H29 SINGLE n 1.092 0.0100 0.975 0.0146 +7BP C3 H27 SINGLE n 1.092 0.0100 0.975 0.0146 +7BP C3 H28 SINGLE n 1.092 0.0100 0.975 0.0146 +7BP C5 H6 SINGLE n 1.092 0.0100 0.990 0.0164 +7BP C7 H33 SINGLE n 1.092 0.0100 0.995 0.0200 +7BP C7 H34 SINGLE n 1.092 0.0100 0.995 0.0200 +7BP C10 H38 SINGLE n 1.092 0.0100 0.980 0.0109 +7BP C10 H37 SINGLE n 1.092 0.0100 0.980 0.0109 +7BP C13 H39 SINGLE n 1.085 0.0150 0.941 0.0113 +7BP C14 H40 SINGLE n 1.085 0.0150 0.942 0.0164 +7BP C23 H42 SINGLE n 1.092 0.0100 0.974 0.0100 +7BP C23 H43 SINGLE n 1.092 0.0100 0.974 0.0100 +7BP C4 H30 SINGLE n 1.092 0.0100 0.975 0.0146 +7BP C4 H31 SINGLE n 1.092 0.0100 0.975 0.0146 +7BP C4 H32 SINGLE n 1.092 0.0100 0.975 0.0146 +7BP C9 H36 SINGLE n 1.092 0.0100 0.982 0.0105 +7BP C9 H35 SINGLE n 1.092 0.0100 0.982 0.0105 +7BP C20 H41 SINGLE n 1.085 0.0150 0.942 0.0179 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -125,86 +174,87 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7BP C2 C1 H24 109.985 1.50 -7BP C2 C1 H25 109.985 1.50 -7BP C2 C1 H26 109.985 1.50 -7BP H24 C1 H25 109.426 1.50 -7BP H24 C1 H26 109.426 1.50 -7BP H25 C1 H26 109.426 1.50 -7BP C4 C2 C1 108.490 1.50 -7BP C4 C2 C5 109.887 1.60 -7BP C4 C2 C3 108.490 1.50 -7BP C1 C2 C5 109.887 1.60 -7BP C1 C2 C3 108.490 1.50 -7BP C5 C2 C3 109.887 1.60 -7BP C2 C3 H29 109.985 1.50 -7BP C2 C3 H27 109.985 1.50 -7BP C2 C3 H28 109.985 1.50 -7BP H29 C3 H27 109.426 1.50 -7BP H29 C3 H28 109.426 1.50 -7BP H27 C3 H28 109.426 1.50 -7BP C23 C5 C2 113.745 2.48 -7BP C23 C5 C7 104.009 1.50 -7BP C23 C5 H6 107.876 2.08 -7BP C2 C5 C7 113.745 2.48 -7BP C2 C5 H6 106.600 1.50 -7BP C7 C5 H6 108.836 1.50 -7BP C5 C7 N8 102.354 1.84 -7BP C5 C7 H33 110.966 1.50 -7BP C5 C7 H34 110.966 1.50 -7BP N8 C7 H33 110.954 1.50 -7BP N8 C7 H34 110.954 1.50 -7BP H33 C7 H34 108.517 1.50 -7BP O11 C10 C9 107.210 1.69 -7BP O11 C10 H38 110.249 1.50 -7BP O11 C10 H37 110.249 1.50 -7BP C9 C10 H38 110.298 1.50 -7BP C9 C10 H37 110.298 1.50 -7BP H38 C10 H37 108.568 1.50 -7BP C13 C12 C20 120.333 1.50 -7BP C13 C12 O11 120.106 3.00 -7BP C20 C12 O11 119.561 3.00 -7BP C14 C13 C12 119.829 1.50 -7BP C14 C13 H39 120.186 1.50 -7BP C12 C13 H39 119.985 1.50 -7BP C15 C14 C13 119.050 1.50 -7BP C15 C14 H40 120.512 1.50 -7BP C13 C14 H40 120.437 1.50 -7BP F16 C15 C14 119.611 1.50 -7BP F16 C15 C17 120.047 1.50 -7BP C14 C15 C17 120.342 1.50 -7BP C23 C21 O22 126.448 1.50 -7BP C23 C21 N8 108.604 1.50 -7BP O22 C21 N8 124.950 1.50 -7BP C5 C23 C21 105.288 1.50 -7BP C5 C23 H42 110.890 1.50 -7BP C5 C23 H43 110.890 1.50 -7BP C21 C23 H42 110.291 1.50 -7BP C21 C23 H43 110.291 1.50 -7BP H42 C23 H43 108.790 1.50 -7BP C2 C4 H30 109.985 1.50 -7BP C2 C4 H31 109.985 1.50 -7BP C2 C4 H32 109.985 1.50 -7BP H30 C4 H31 109.426 1.50 -7BP H30 C4 H32 109.426 1.50 -7BP H31 C4 H32 109.426 1.50 -7BP C21 N8 C7 114.570 1.50 -7BP C21 N8 C9 123.236 1.50 -7BP C7 N8 C9 122.195 1.75 -7BP C10 C9 N8 113.441 1.50 -7BP C10 C9 H36 108.981 1.50 -7BP C10 C9 H35 108.981 1.50 -7BP N8 C9 H36 108.795 1.50 -7BP N8 C9 H35 108.795 1.50 -7BP H36 C9 H35 108.015 1.50 -7BP C12 O11 C10 117.636 1.50 -7BP C15 C17 C18 120.190 1.50 -7BP C15 C17 C20 120.271 1.50 -7BP C18 C17 C20 119.539 1.50 -7BP C17 C18 N19 177.968 1.50 -7BP C17 C20 C12 120.175 1.50 -7BP C17 C20 H41 119.894 1.50 -7BP C12 C20 H41 119.931 1.50 +7BP C2 C1 H24 109.972 1.50 +7BP C2 C1 H25 109.972 1.50 +7BP C2 C1 H26 109.972 1.50 +7BP H24 C1 H25 109.386 1.50 +7BP H24 C1 H26 109.386 1.50 +7BP H25 C1 H26 109.386 1.50 +7BP C4 C2 C1 108.490 1.50 +7BP C4 C2 C5 109.729 3.00 +7BP C4 C2 C3 108.490 1.50 +7BP C1 C2 C5 109.729 3.00 +7BP C1 C2 C3 108.490 1.50 +7BP C5 C2 C3 109.729 3.00 +7BP C2 C3 H29 109.972 1.50 +7BP C2 C3 H27 109.972 1.50 +7BP C2 C3 H28 109.972 1.50 +7BP H29 C3 H27 109.386 1.50 +7BP H29 C3 H28 109.386 1.50 +7BP H27 C3 H28 109.386 1.50 +7BP C23 C5 C2 113.530 3.00 +7BP C23 C5 C7 104.014 1.50 +7BP C23 C5 H6 108.210 3.00 +7BP C2 C5 C7 113.530 3.00 +7BP C2 C5 H6 106.461 1.50 +7BP C7 C5 H6 108.882 1.97 +7BP C5 C7 N8 103.843 1.50 +7BP C5 C7 H33 110.917 3.00 +7BP C5 C7 H34 110.917 3.00 +7BP N8 C7 H33 110.987 1.50 +7BP N8 C7 H34 110.987 1.50 +7BP H33 C7 H34 109.720 3.00 +7BP O11 C10 C9 107.846 1.92 +7BP O11 C10 H38 110.158 1.50 +7BP O11 C10 H37 110.158 1.50 +7BP C9 C10 H38 110.175 1.50 +7BP C9 C10 H37 110.175 1.50 +7BP H38 C10 H37 108.689 1.50 +7BP C13 C12 C20 120.160 1.50 +7BP C13 C12 O11 120.253 3.00 +7BP C20 C12 O11 119.587 3.00 +7BP C14 C13 C12 119.684 1.50 +7BP C14 C13 H39 120.187 1.50 +7BP C12 C13 H39 120.129 1.50 +7BP C15 C14 C13 119.012 1.50 +7BP C15 C14 H40 120.480 1.50 +7BP C13 C14 H40 120.508 1.50 +7BP F16 C15 C14 118.886 1.50 +7BP F16 C15 C17 118.589 1.50 +7BP C14 C15 C17 122.525 1.50 +7BP C23 C21 O22 125.824 1.50 +7BP C23 C21 N8 109.048 1.50 +7BP O22 C21 N8 125.128 1.50 +7BP C5 C23 C21 104.788 1.50 +7BP C5 C23 H42 111.067 1.50 +7BP C5 C23 H43 111.067 1.50 +7BP C21 C23 H42 110.719 1.50 +7BP C21 C23 H43 110.719 1.50 +7BP H42 C23 H43 108.851 1.50 +7BP C2 C4 H30 109.972 1.50 +7BP C2 C4 H31 109.972 1.50 +7BP C2 C4 H32 109.972 1.50 +7BP H30 C4 H31 109.386 1.50 +7BP H30 C4 H32 109.386 1.50 +7BP H31 C4 H32 109.386 1.50 +7BP C21 N8 C7 114.259 3.00 +7BP C21 N8 C9 123.704 1.50 +7BP C7 N8 C9 122.037 3.00 +7BP C10 C9 N8 113.042 1.50 +7BP C10 C9 H36 109.090 1.50 +7BP C10 C9 H35 109.090 1.50 +7BP N8 C9 H36 108.852 1.50 +7BP N8 C9 H35 108.852 1.50 +7BP H36 C9 H35 108.054 1.50 +7BP C12 O11 C10 117.394 1.50 +7BP C15 C17 C18 120.923 1.50 +7BP C15 C17 C20 118.604 1.50 +7BP C18 C17 C20 120.473 1.50 +7BP C17 C18 N19 180.000 3.00 +7BP C17 C20 C12 120.016 1.50 +7BP C17 C20 H41 119.989 1.50 +7BP C12 C20 H41 119.996 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -215,26 +265,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7BP sp3_sp3_19 H24 C1 C2 C4 180.000 10.0 3 -7BP sp2_sp3_4 O22 C21 C23 C5 180.000 10.0 6 -7BP sp2_sp2_4 O22 C21 N8 C9 0.000 5.0 2 -7BP sp2_sp3_14 C21 N8 C9 C10 -90.000 10.0 6 -7BP other_tor_1 N19 C18 C17 C15 90.000 10.0 1 -7BP const_19 C18 C17 C20 C12 180.000 10.0 2 -7BP sp3_sp3_13 C1 C2 C4 H30 60.000 10.0 3 -7BP sp3_sp3_61 C4 C2 C3 H29 60.000 10.0 3 -7BP sp3_sp3_31 C4 C2 C5 C23 60.000 10.0 3 -7BP sp3_sp3_2 C21 C23 C5 C2 180.000 10.0 3 -7BP sp3_sp3_40 C2 C5 C7 N8 60.000 10.0 3 -7BP sp2_sp3_10 C9 N8 C7 C5 180.000 10.0 6 -7BP sp3_sp3_49 O11 C10 C9 N8 180.000 10.0 3 -7BP sp3_sp3_46 C9 C10 O11 C12 180.000 10.0 3 -7BP sp2_sp2_5 C13 C12 O11 C10 180.000 5.0 2 -7BP const_23 O11 C12 C20 C17 180.000 10.0 2 -7BP const_sp2_sp2_3 O11 C12 C13 C14 180.000 5.0 2 -7BP const_sp2_sp2_5 C12 C13 C14 C15 0.000 5.0 2 -7BP const_10 C13 C14 C15 F16 180.000 10.0 2 -7BP const_16 F16 C15 C17 C18 0.000 10.0 2 +7BP sp3_sp3_1 H24 C1 C2 C4 180.000 10.0 3 +7BP sp2_sp3_1 O22 C21 C23 C5 180.000 20.0 6 +7BP sp2_sp2_1 O22 C21 N8 C9 0.000 5.0 1 +7BP sp2_sp3_2 C21 N8 C9 C10 -90.000 20.0 6 +7BP const_0 C18 C17 C20 C12 180.000 0.0 1 +7BP sp3_sp3_2 C1 C2 C4 H30 60.000 10.0 3 +7BP sp3_sp3_3 C4 C2 C3 H29 60.000 10.0 3 +7BP sp3_sp3_4 C4 C2 C5 C23 60.000 10.0 3 +7BP sp3_sp3_5 C21 C23 C5 C2 180.000 10.0 3 +7BP sp3_sp3_6 C2 C5 C7 N8 60.000 10.0 3 +7BP sp2_sp3_3 C9 N8 C7 C5 180.000 20.0 6 +7BP sp3_sp3_7 O11 C10 C9 N8 180.000 10.0 3 +7BP sp2_sp3_4 C9 C10 O11 C12 180.000 20.0 3 +7BP sp2_sp2_2 C13 C12 O11 C10 180.000 5.0 2 +7BP const_1 O11 C12 C20 C17 180.000 0.0 1 +7BP const_2 O11 C12 C13 C14 180.000 0.0 1 +7BP const_3 C12 C13 C14 C15 0.000 0.0 1 +7BP const_4 C13 C14 C15 F16 180.000 0.0 1 +7BP const_5 F16 C15 C17 C18 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -243,51 +293,71 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -7BP chir_1 C2 C5 C4 C1 both -7BP chir_2 C5 C7 C2 C23 positive +7BP chir_1 C5 C7 C2 C23 positive +7BP chir_2 C2 C5 C4 C1 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -7BP plan-1 C12 0.020 -7BP plan-1 C13 0.020 -7BP plan-1 C14 0.020 -7BP plan-1 C15 0.020 -7BP plan-1 C17 0.020 -7BP plan-1 C18 0.020 -7BP plan-1 C20 0.020 -7BP plan-1 F16 0.020 -7BP plan-1 H39 0.020 -7BP plan-1 H40 0.020 -7BP plan-1 H41 0.020 -7BP plan-1 O11 0.020 -7BP plan-2 C21 0.020 -7BP plan-2 C23 0.020 -7BP plan-2 N8 0.020 -7BP plan-2 O22 0.020 -7BP plan-3 C21 0.020 -7BP plan-3 C7 0.020 -7BP plan-3 C9 0.020 -7BP plan-3 N8 0.020 +7BP plan-1 C12 0.020 +7BP plan-1 C13 0.020 +7BP plan-1 C14 0.020 +7BP plan-1 C15 0.020 +7BP plan-1 C17 0.020 +7BP plan-1 C18 0.020 +7BP plan-1 C20 0.020 +7BP plan-1 F16 0.020 +7BP plan-1 H39 0.020 +7BP plan-1 H40 0.020 +7BP plan-1 H41 0.020 +7BP plan-1 O11 0.020 +7BP plan-2 C21 0.020 +7BP plan-2 C23 0.020 +7BP plan-2 N8 0.020 +7BP plan-2 O22 0.020 +7BP plan-3 C21 0.020 +7BP plan-3 C7 0.020 +7BP plan-3 C9 0.020 +7BP plan-3 N8 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7BP ring-1 C5 NO +7BP ring-1 C7 NO +7BP ring-1 C21 NO +7BP ring-1 C23 NO +7BP ring-1 N8 NO +7BP ring-2 C12 YES +7BP ring-2 C13 YES +7BP ring-2 C14 YES +7BP ring-2 C15 YES +7BP ring-2 C17 YES +7BP ring-2 C20 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -7BP InChI InChI 1.03 InChI=1S/C17H21FN2O2/c1-17(2,3)13-9-16(21)20(11-13)6-7-22-14-4-5-15(18)12(8-14)10-19/h4-5,8,13H,6-7,9,11H2,1-3H3/t13-/m1/s1 -7BP InChIKey InChI 1.03 ZXBQUZQFTWNQON-CYBMUJFWSA-N -7BP SMILES_CANONICAL CACTVS 3.385 CC(C)(C)[C@H]1CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1 -7BP SMILES CACTVS 3.385 CC(C)(C)[CH]1CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1 -7BP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC(C)(C)[C@@H]1CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F -7BP SMILES "OpenEye OEToolkits" 2.0.6 CC(C)(C)C1CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F +7BP InChI InChI 1.03 "InChI=1S/C17H21FN2O2/c1-17(2,3)13-9-16(21)20(11-13)6-7-22-14-4-5-15(18)12(8-14)10-19/h4-5,8,13H,6-7,9,11H2,1-3H3/t13-/m1/s1" +7BP InChIKey InChI 1.03 ZXBQUZQFTWNQON-CYBMUJFWSA-N +7BP SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)[C@H]1CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1" +7BP SMILES CACTVS 3.385 "CC(C)(C)[CH]1CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1" +7BP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)[C@@H]1CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F" +7BP SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)C1CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7BP acedrg 243 "dictionary generator" -7BP acedrg_database 11 "data source" -7BP rdkit 2017.03.2 "Chemoinformatics tool" -7BP refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7BP acedrg 326 "dictionary generator" +7BP acedrg_database 12 "data source" +7BP rdkit 2023.03.3 "Chemoinformatics tool" +7BP servalcat 0.4.120 'optimization tool' diff --git a/7/7BR.cif b/7/7BR.cif index a2e65a188..ebe2b6213 100644 --- a/7/7BR.cif +++ b/7/7BR.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,131 +7,188 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -7BR 7BR 2-fluoranyl-5-[2-[(4~{S})-4-[4-methyl-1,1-bis(oxidanylidene)thian-4-yl]-2-oxidanylidene-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile NON-POLYMER 50 27 . -# +7BR 7BR "2-fluoranyl-5-[2-[(4~{S})-4-[4-methyl-1,1-bis(oxidanylidene)thian-4-yl]-2-oxidanylidene-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile" NON-POLYMER 50 27 . + data_comp_7BR -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7BR C1 C CH3 0 27.525 -0.033 -0.385 -7BR C2 C CT 0 27.432 0.034 -1.922 -7BR C3 C CH2 0 28.622 -0.717 -2.561 -7BR C8 C CH2 0 25.943 -2.087 -2.169 -7BR C10 C CH1 0 27.478 1.513 -2.401 -7BR C12 C CH2 0 26.357 2.447 -1.908 -7BR C14 C CH2 0 26.249 4.914 -1.354 -7BR C15 C CH2 0 25.495 5.515 -2.509 -7BR C19 C CR16 0 22.891 7.961 -4.914 -7BR C22 C CR6 0 22.677 9.412 -3.017 -7BR C23 C CSP 0 22.156 10.610 -2.411 -7BR C25 C CR16 0 23.481 8.548 -2.261 -7BR C26 C CR5 0 28.335 3.726 -1.925 -7BR C28 C CH2 0 28.775 2.300 -2.124 -7BR C4 C CH2 0 28.648 -2.229 -2.363 -7BR S5 S S3 0 27.197 -3.031 -2.988 -7BR O6 O O 0 27.108 -2.816 -4.400 -7BR O7 O O 0 27.161 -4.381 -2.512 -7BR C9 C CH2 0 26.103 -0.591 -2.405 -7BR N13 N NR5 0 27.014 3.732 -1.717 -7BR O16 O O2 0 24.756 6.626 -1.995 -7BR C17 C CR6 0 23.988 7.393 -2.838 -7BR C18 C CR16 0 23.687 7.102 -4.169 -7BR C20 C CR6 0 22.391 9.106 -4.340 -7BR F21 F F 0 21.614 9.938 -5.080 -7BR N24 N NSP 0 21.733 11.600 -2.006 -7BR O27 O O 0 29.059 4.720 -1.922 -7BR H30 H H 0 27.644 0.856 -0.018 -7BR H31 H H 0 28.279 -0.582 -0.122 -7BR H29 H H 0 26.711 -0.415 -0.021 -7BR H32 H H 0 28.621 -0.534 -3.525 -7BR H33 H H 0 29.454 -0.352 -2.193 -7BR H37 H H 0 25.978 -2.270 -1.218 -7BR H36 H H 0 25.074 -2.366 -2.498 -7BR H11 H H 0 27.352 1.491 -3.382 -7BR H40 H H 0 25.647 2.518 -2.580 -7BR H41 H H 0 25.966 2.129 -1.069 -7BR H43 H H 0 25.611 4.668 -0.658 -7BR H42 H H 0 26.849 5.588 -0.981 -7BR H44 H H 0 24.889 4.854 -2.894 -7BR H45 H H 0 26.115 5.812 -3.202 -7BR H47 H H 0 22.694 7.759 -5.812 -7BR H48 H H 0 23.677 8.751 -1.364 -7BR H49 H H 0 29.386 2.234 -2.886 -7BR H50 H H 0 29.230 1.967 -1.327 -7BR H35 H H 0 28.735 -2.427 -1.418 -7BR H34 H H 0 29.426 -2.590 -2.817 -7BR H38 H H 0 26.013 -0.422 -3.367 -7BR H39 H H 0 25.362 -0.133 -1.955 -7BR H46 H H 0 24.025 6.319 -4.569 +7BR C1 C1 C CH3 0 -2.923 -1.877 0.570 +7BR C2 C2 C CT 0 -1.736 -1.030 1.108 +7BR C3 C3 C CH2 0 -1.204 -1.695 2.415 +7BR C8 C4 C CH2 0 0.172 -2.255 -0.260 +7BR C10 C5 C CH1 0 -2.320 0.441 1.423 +7BR C12 C6 C CH2 0 -1.442 1.529 2.076 +7BR C14 C7 C CH2 0 -0.061 3.426 1.006 +7BR C15 C8 C CH2 0 1.217 2.849 0.441 +7BR C19 C9 C CR16 0 1.899 0.103 -3.502 +7BR C22 C10 C CR6 0 3.693 0.027 -1.890 +7BR C23 C11 C CSP 0 4.970 -0.487 -1.473 +7BR C25 C12 C CR16 0 3.006 0.943 -1.096 +7BR C26 C13 C CR5 0 -2.102 2.398 0.017 +7BR C28 C14 C CH2 0 -3.046 1.273 0.347 +7BR C4 C15 C CH2 0 -0.474 -3.041 2.297 +7BR S5 S1 S S3 0 0.902 -2.947 1.193 +7BR O6 O1 O O 0 1.870 -2.018 1.727 +7BR O7 O2 O O 0 1.355 -4.286 0.900 +7BR C9 C16 C CH2 0 -0.600 -0.963 0.046 +7BR N13 N1 N NH0 0 -1.181 2.486 0.998 +7BR O16 O3 O O 0 0.937 2.341 -0.871 +7BR C17 C17 C CR6 0 1.774 1.442 -1.507 +7BR C18 C18 C CR16 0 1.225 1.013 -2.707 +7BR C20 C19 C CR6 0 3.119 -0.374 -3.082 +7BR F21 F1 F F 0 3.781 -1.266 -3.858 +7BR N24 N2 N NSP 0 5.984 -0.896 -1.141 +7BR O27 O4 O O 0 -2.155 3.108 -0.989 +7BR H30 H30 H H 0 -2.661 -2.807 0.474 +7BR H31 H31 H H 0 -3.203 -1.547 -0.301 +7BR H29 H29 H H 0 -3.674 -1.823 1.188 +7BR H32 H32 H H 0 -1.956 -1.816 3.035 +7BR H33 H33 H H 0 -0.571 -1.084 2.846 +7BR H37 H37 H H 0 -0.406 -2.917 -0.659 +7BR H36 H36 H H 0 0.888 -2.065 -0.880 +7BR H11 H11 H H 0 -2.975 0.272 2.149 +7BR H40 H40 H H 0 -0.599 1.157 2.420 +7BR H41 H41 H H 0 -1.922 1.963 2.820 +7BR H43 H43 H H 0 -0.307 4.221 0.485 +7BR H42 H42 H H 0 0.105 3.717 1.930 +7BR H44 H44 H H 0 1.539 2.130 1.024 +7BR H45 H45 H H 0 1.907 3.544 0.392 +7BR H47 H47 H H 0 1.528 -0.185 -4.318 +7BR H48 H48 H H 0 3.388 1.225 -0.284 +7BR H49 H49 H H 0 -3.890 1.624 0.695 +7BR H50 H50 H H 0 -3.231 0.748 -0.452 +7BR H35 H35 H H 0 -1.070 -3.735 1.989 +7BR H34 H34 H H 0 -0.131 -3.300 3.162 +7BR H38 H38 H H 0 0.063 -0.303 0.341 +7BR H39 H39 H H 0 -0.976 -0.636 -0.800 +7BR H46 H46 H H 0 0.390 1.347 -2.984 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7BR C1 C(C[6]C[5]C[6]2)(H)3 +7BR C2 C[6](C[5]C[5]2H)(C[6]C[6]HH)2(CH3){1|C<3>,1|N<3>,1|S<4>,8|H<1>} +7BR C3 C[6](C[6]C[5]C[6]C)(C[6]S[6]HH)(H)2{2|O<1>,3|C<4>,3|H<1>} +7BR C8 C[6](C[6]C[6]HH)(S[6]C[6]OO)(H)2{2|H<1>,3|C<4>} +7BR C10 C[5](C[5]C[5]HH)(C[5]N[5]HH)(C[6]C[6]2C)(H){1|O<1>,3|C<4>,4|H<1>} +7BR C12 C[5](C[5]C[5]C[6]H)(N[5]C[5]C)(H)2{1|O<1>,2|H<1>,3|C<4>} +7BR C14 C(N[5]C[5]2)(CHHO)(H)2 +7BR C15 C(CN[5]HH)(OC[6a])(H)2 +7BR C19 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|O<2>} +7BR C22 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CN){1|C<3>,1|H<1>,1|O<2>} +7BR C23 C(C[6a]C[6a]2)(N) +7BR C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|F<1>,1|H<1>} +7BR C26 C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<4>,3|H<1>} +7BR C28 C[5](C[5]C[5]C[6]H)(C[5]N[5]O)(H)2{2|H<1>,4|C<4>} +7BR C4 C[6](C[6]C[6]HH)(S[6]C[6]OO)(H)2{2|H<1>,3|C<4>} +7BR S5 S[6](C[6]C[6]HH)2(O)2{1|C<4>,4|H<1>} +7BR O6 O(S[6]C[6]2O) +7BR O7 O(S[6]C[6]2O) +7BR C9 C[6](C[6]C[5]C[6]C)(C[6]S[6]HH)(H)2{2|O<1>,3|C<4>,3|H<1>} +7BR N13 N[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH){1|C<4>,3|H<1>} +7BR O16 O(C[6a]C[6a]2)(CCHH) +7BR C17 C[6a](C[6a]C[6a]H)2(OC){1|C<2>,1|C<3>,1|H<1>} +7BR C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|F<1>,1|H<1>} +7BR C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|C<3>,2|H<1>} +7BR F21 F(C[6a]C[6a]2) +7BR N24 N(CC[6a]) +7BR O27 O(C[5]C[5]N[5]) +7BR H30 H(CC[6]HH) +7BR H31 H(CC[6]HH) +7BR H29 H(CC[6]HH) +7BR H32 H(C[6]C[6]2H) +7BR H33 H(C[6]C[6]2H) +7BR H37 H(C[6]C[6]S[6]H) +7BR H36 H(C[6]C[6]S[6]H) +7BR H11 H(C[5]C[5]2C[6]) +7BR H40 H(C[5]C[5]N[5]H) +7BR H41 H(C[5]C[5]N[5]H) +7BR H43 H(CN[5]CH) +7BR H42 H(CN[5]CH) +7BR H44 H(CCHO) +7BR H45 H(CCHO) +7BR H47 H(C[6a]C[6a]2) +7BR H48 H(C[6a]C[6a]2) +7BR H49 H(C[5]C[5]2H) +7BR H50 H(C[5]C[5]2H) +7BR H35 H(C[6]C[6]S[6]H) +7BR H34 H(C[6]C[6]S[6]H) +7BR H38 H(C[6]C[6]2H) +7BR H39 H(C[6]C[6]2H) +7BR H46 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7BR C1 C2 SINGLE n 1.532 0.0100 1.532 0.0100 -7BR C2 C3 SINGLE n 1.539 0.0100 1.539 0.0100 -7BR C2 C10 SINGLE n 1.540 0.0135 1.540 0.0135 -7BR C2 C9 SINGLE n 1.539 0.0100 1.539 0.0100 -7BR C3 C4 SINGLE n 1.519 0.0133 1.519 0.0133 -7BR C8 S5 SINGLE n 1.780 0.0200 1.780 0.0200 -7BR C8 C9 SINGLE n 1.519 0.0133 1.519 0.0133 -7BR C10 C12 SINGLE n 1.532 0.0130 1.532 0.0130 -7BR C10 C28 SINGLE n 1.531 0.0200 1.531 0.0200 -7BR C12 N13 SINGLE n 1.453 0.0189 1.453 0.0189 -7BR C14 C15 SINGLE n 1.505 0.0139 1.505 0.0139 -7BR C14 N13 SINGLE n 1.451 0.0100 1.451 0.0100 -7BR C15 O16 SINGLE n 1.427 0.0107 1.427 0.0107 -7BR C19 C18 DOUBLE y 1.383 0.0100 1.383 0.0100 -7BR C19 C20 SINGLE y 1.371 0.0100 1.371 0.0100 -7BR C22 C23 SINGLE n 1.440 0.0102 1.440 0.0102 -7BR C22 C25 SINGLE y 1.399 0.0124 1.399 0.0124 -7BR C22 C20 DOUBLE y 1.385 0.0100 1.385 0.0100 -7BR C23 N24 TRIPLE n 1.149 0.0200 1.149 0.0200 -7BR C25 C17 DOUBLE y 1.384 0.0100 1.384 0.0100 -7BR C26 C28 SINGLE n 1.508 0.0156 1.508 0.0156 -7BR C26 N13 SINGLE n 1.327 0.0200 1.327 0.0200 -7BR C26 O27 DOUBLE n 1.229 0.0100 1.229 0.0100 -7BR C4 S5 SINGLE n 1.780 0.0200 1.780 0.0200 -7BR S5 O6 DOUBLE n 1.432 0.0143 1.432 0.0143 -7BR S5 O7 DOUBLE n 1.432 0.0143 1.432 0.0143 -7BR O16 C17 SINGLE n 1.369 0.0106 1.369 0.0106 -7BR C17 C18 SINGLE y 1.386 0.0109 1.386 0.0109 -7BR C20 F21 SINGLE n 1.357 0.0122 1.357 0.0122 -7BR C1 H30 SINGLE n 1.089 0.0100 0.971 0.0171 -7BR C1 H31 SINGLE n 1.089 0.0100 0.971 0.0171 -7BR C1 H29 SINGLE n 1.089 0.0100 0.971 0.0171 -7BR C3 H32 SINGLE n 1.089 0.0100 0.981 0.0147 -7BR C3 H33 SINGLE n 1.089 0.0100 0.981 0.0147 -7BR C8 H37 SINGLE n 1.089 0.0100 0.970 0.0100 -7BR C8 H36 SINGLE n 1.089 0.0100 0.970 0.0100 -7BR C10 H11 SINGLE n 1.089 0.0100 0.989 0.0197 -7BR C12 H40 SINGLE n 1.089 0.0100 0.980 0.0177 -7BR C12 H41 SINGLE n 1.089 0.0100 0.980 0.0177 -7BR C14 H43 SINGLE n 1.089 0.0100 0.976 0.0150 -7BR C14 H42 SINGLE n 1.089 0.0100 0.976 0.0150 -7BR C15 H44 SINGLE n 1.089 0.0100 0.976 0.0100 -7BR C15 H45 SINGLE n 1.089 0.0100 0.976 0.0100 -7BR C19 H47 SINGLE n 1.082 0.0130 0.941 0.0159 -7BR C25 H48 SINGLE n 1.082 0.0130 0.940 0.0117 -7BR C28 H49 SINGLE n 1.089 0.0100 0.978 0.0179 -7BR C28 H50 SINGLE n 1.089 0.0100 0.978 0.0179 -7BR C4 H35 SINGLE n 1.089 0.0100 0.970 0.0100 -7BR C4 H34 SINGLE n 1.089 0.0100 0.970 0.0100 -7BR C9 H38 SINGLE n 1.089 0.0100 0.981 0.0147 -7BR C9 H39 SINGLE n 1.089 0.0100 0.981 0.0147 -7BR C18 H46 SINGLE n 1.082 0.0130 0.942 0.0110 +7BR C1 C2 SINGLE n 1.532 0.0100 1.532 0.0100 +7BR C2 C3 SINGLE n 1.537 0.0100 1.537 0.0100 +7BR C2 C10 SINGLE n 1.546 0.0150 1.546 0.0150 +7BR C2 C9 SINGLE n 1.537 0.0100 1.537 0.0100 +7BR C3 C4 SINGLE n 1.521 0.0137 1.521 0.0137 +7BR C8 S5 SINGLE n 1.766 0.0100 1.766 0.0100 +7BR C8 C9 SINGLE n 1.521 0.0137 1.521 0.0137 +7BR C10 C12 SINGLE n 1.532 0.0100 1.532 0.0100 +7BR C10 C28 SINGLE n 1.530 0.0104 1.530 0.0104 +7BR C12 N13 SINGLE n 1.462 0.0100 1.462 0.0100 +7BR C14 C15 SINGLE n 1.510 0.0107 1.510 0.0107 +7BR C14 N13 SINGLE n 1.453 0.0110 1.453 0.0110 +7BR C15 O16 SINGLE n 1.430 0.0100 1.430 0.0100 +7BR C19 C18 DOUBLE y 1.383 0.0100 1.383 0.0100 +7BR C19 C20 SINGLE y 1.382 0.0181 1.382 0.0181 +7BR C22 C23 SINGLE n 1.438 0.0100 1.438 0.0100 +7BR C22 C25 SINGLE y 1.393 0.0100 1.393 0.0100 +7BR C22 C20 DOUBLE y 1.385 0.0100 1.385 0.0100 +7BR C23 N24 TRIPLE n 1.143 0.0104 1.143 0.0104 +7BR C25 C17 DOUBLE y 1.384 0.0100 1.384 0.0100 +7BR C26 C28 SINGLE n 1.508 0.0148 1.508 0.0148 +7BR C26 N13 SINGLE n 1.340 0.0200 1.340 0.0200 +7BR C26 O27 DOUBLE n 1.230 0.0103 1.230 0.0103 +7BR C4 S5 SINGLE n 1.766 0.0100 1.766 0.0100 +7BR S5 O6 DOUBLE n 1.444 0.0100 1.444 0.0100 +7BR S5 O7 DOUBLE n 1.444 0.0100 1.444 0.0100 +7BR O16 C17 SINGLE n 1.372 0.0112 1.372 0.0112 +7BR C17 C18 SINGLE y 1.385 0.0121 1.385 0.0121 +7BR C20 F21 SINGLE n 1.355 0.0153 1.355 0.0153 +7BR C1 H30 SINGLE n 1.092 0.0100 0.972 0.0162 +7BR C1 H31 SINGLE n 1.092 0.0100 0.972 0.0162 +7BR C1 H29 SINGLE n 1.092 0.0100 0.972 0.0162 +7BR C3 H32 SINGLE n 1.092 0.0100 0.981 0.0123 +7BR C3 H33 SINGLE n 1.092 0.0100 0.981 0.0123 +7BR C8 H37 SINGLE n 1.092 0.0100 0.966 0.0124 +7BR C8 H36 SINGLE n 1.092 0.0100 0.966 0.0124 +7BR C10 H11 SINGLE n 1.092 0.0100 0.990 0.0164 +7BR C12 H40 SINGLE n 1.092 0.0100 0.986 0.0200 +7BR C12 H41 SINGLE n 1.092 0.0100 0.986 0.0200 +7BR C14 H43 SINGLE n 1.092 0.0100 0.982 0.0105 +7BR C14 H42 SINGLE n 1.092 0.0100 0.982 0.0105 +7BR C15 H44 SINGLE n 1.092 0.0100 0.980 0.0109 +7BR C15 H45 SINGLE n 1.092 0.0100 0.980 0.0109 +7BR C19 H47 SINGLE n 1.085 0.0150 0.942 0.0164 +7BR C25 H48 SINGLE n 1.085 0.0150 0.942 0.0179 +7BR C28 H49 SINGLE n 1.092 0.0100 0.978 0.0200 +7BR C28 H50 SINGLE n 1.092 0.0100 0.978 0.0200 +7BR C4 H35 SINGLE n 1.092 0.0100 0.966 0.0124 +7BR C4 H34 SINGLE n 1.092 0.0100 0.966 0.0124 +7BR C9 H38 SINGLE n 1.092 0.0100 0.981 0.0123 +7BR C9 H39 SINGLE n 1.092 0.0100 0.981 0.0123 +7BR C18 H46 SINGLE n 1.085 0.0150 0.941 0.0113 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -140,104 +196,105 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7BR C2 C1 H30 109.456 1.50 -7BR C2 C1 H31 109.456 1.50 -7BR C2 C1 H29 109.456 1.50 -7BR H30 C1 H31 109.481 1.50 -7BR H30 C1 H29 109.481 1.50 -7BR H31 C1 H29 109.481 1.50 -7BR C1 C2 C3 109.774 1.87 -7BR C1 C2 C10 108.815 2.16 -7BR C1 C2 C9 109.774 1.87 -7BR C3 C2 C10 112.371 2.45 -7BR C3 C2 C9 108.932 1.50 -7BR C10 C2 C9 112.371 2.45 -7BR C2 C3 C4 113.626 1.50 -7BR C2 C3 H32 108.896 1.50 -7BR C2 C3 H33 108.896 1.50 -7BR C4 C3 H32 108.909 1.50 -7BR C4 C3 H33 108.909 1.50 -7BR H32 C3 H33 108.019 1.50 -7BR S5 C8 C9 112.721 2.65 -7BR S5 C8 H37 109.376 1.50 -7BR S5 C8 H36 109.376 1.50 -7BR C9 C8 H37 109.367 1.50 -7BR C9 C8 H36 109.367 1.50 -7BR H37 C8 H36 108.651 1.76 -7BR C2 C10 C12 115.076 2.88 -7BR C2 C10 C28 115.076 2.88 -7BR C2 C10 H11 108.813 1.90 -7BR C12 C10 C28 104.337 1.50 -7BR C12 C10 H11 108.233 2.58 -7BR C28 C10 H11 108.867 1.50 -7BR C10 C12 N13 102.354 1.84 -7BR C10 C12 H40 110.924 1.50 -7BR C10 C12 H41 110.924 1.50 -7BR N13 C12 H40 110.954 1.50 -7BR N13 C12 H41 110.954 1.50 -7BR H40 C12 H41 109.055 1.50 -7BR C15 C14 N13 113.441 1.50 -7BR C15 C14 H43 108.981 1.50 -7BR C15 C14 H42 108.981 1.50 -7BR N13 C14 H43 108.795 1.50 -7BR N13 C14 H42 108.795 1.50 -7BR H43 C14 H42 108.015 1.50 -7BR C14 C15 O16 107.210 1.69 -7BR C14 C15 H44 110.298 1.50 -7BR C14 C15 H45 110.298 1.50 -7BR O16 C15 H44 110.249 1.50 -7BR O16 C15 H45 110.249 1.50 -7BR H44 C15 H45 108.568 1.50 -7BR C18 C19 C20 119.050 1.50 -7BR C18 C19 H47 120.437 1.50 -7BR C20 C19 H47 120.512 1.50 -7BR C23 C22 C25 119.539 1.50 -7BR C23 C22 C20 120.190 1.50 -7BR C25 C22 C20 120.271 1.50 -7BR C22 C23 N24 177.968 1.50 -7BR C22 C25 C17 120.175 1.50 -7BR C22 C25 H48 119.894 1.50 -7BR C17 C25 H48 119.931 1.50 -7BR C28 C26 N13 108.296 1.50 -7BR C28 C26 O27 127.062 1.56 -7BR N13 C26 O27 124.642 1.50 -7BR C10 C28 C26 104.689 1.50 -7BR C10 C28 H49 110.650 1.50 -7BR C10 C28 H50 110.650 1.50 -7BR C26 C28 H49 110.576 1.50 -7BR C26 C28 H50 110.576 1.50 -7BR H49 C28 H50 108.871 1.50 -7BR C3 C4 S5 112.721 2.65 -7BR C3 C4 H35 109.367 1.50 -7BR C3 C4 H34 109.367 1.50 -7BR S5 C4 H35 109.376 1.50 -7BR S5 C4 H34 109.376 1.50 -7BR H35 C4 H34 108.651 1.76 -7BR C8 S5 C4 105.043 2.50 -7BR C8 S5 O6 109.470 1.50 -7BR C8 S5 O7 109.470 1.50 -7BR C4 S5 O6 109.470 1.50 -7BR C4 S5 O7 109.470 1.50 -7BR O6 S5 O7 118.147 1.72 -7BR C2 C9 C8 113.626 1.50 -7BR C2 C9 H38 108.896 1.50 -7BR C2 C9 H39 108.896 1.50 -7BR C8 C9 H38 108.909 1.50 -7BR C8 C9 H39 108.909 1.50 -7BR H38 C9 H39 108.019 1.50 -7BR C12 N13 C14 122.195 1.75 -7BR C12 N13 C26 114.570 1.50 -7BR C14 N13 C26 123.236 1.50 -7BR C15 O16 C17 117.636 1.50 -7BR C25 C17 O16 119.561 3.00 -7BR C25 C17 C18 120.333 1.50 -7BR O16 C17 C18 120.106 3.00 -7BR C19 C18 C17 119.829 1.50 -7BR C19 C18 H46 120.186 1.50 -7BR C17 C18 H46 119.985 1.50 -7BR C19 C20 C22 120.342 1.50 -7BR C19 C20 F21 119.611 1.50 -7BR C22 C20 F21 120.047 1.50 +7BR C2 C1 H30 109.478 1.50 +7BR C2 C1 H31 109.478 1.50 +7BR C2 C1 H29 109.478 1.50 +7BR H30 C1 H31 109.466 1.50 +7BR H30 C1 H29 109.466 1.50 +7BR H31 C1 H29 109.466 1.50 +7BR C1 C2 C3 109.648 1.50 +7BR C1 C2 C10 109.918 3.00 +7BR C1 C2 C9 109.648 1.50 +7BR C3 C2 C10 112.382 3.00 +7BR C3 C2 C9 108.702 1.50 +7BR C10 C2 C9 112.382 3.00 +7BR C2 C3 C4 113.813 1.50 +7BR C2 C3 H32 109.031 2.00 +7BR C2 C3 H33 109.031 2.00 +7BR C4 C3 H32 108.919 1.80 +7BR C4 C3 H33 108.919 1.80 +7BR H32 C3 H33 108.004 1.50 +7BR S5 C8 C9 111.042 1.50 +7BR S5 C8 H37 108.129 3.00 +7BR S5 C8 H36 108.129 3.00 +7BR C9 C8 H37 110.035 2.15 +7BR C9 C8 H36 110.035 2.15 +7BR H37 C8 H36 108.989 3.00 +7BR C2 C10 C12 115.388 3.00 +7BR C2 C10 C28 115.388 3.00 +7BR C2 C10 H11 108.201 3.00 +7BR C12 C10 C28 103.947 1.50 +7BR C12 C10 H11 108.411 3.00 +7BR C28 C10 H11 108.867 1.50 +7BR C10 C12 N13 103.633 1.50 +7BR C10 C12 H40 111.009 1.72 +7BR C10 C12 H41 111.009 1.72 +7BR N13 C12 H40 110.987 1.50 +7BR N13 C12 H41 110.987 1.50 +7BR H40 C12 H41 109.026 1.64 +7BR C15 C14 N13 113.042 1.50 +7BR C15 C14 H43 109.090 1.50 +7BR C15 C14 H42 109.090 1.50 +7BR N13 C14 H43 108.852 1.50 +7BR N13 C14 H42 108.852 1.50 +7BR H43 C14 H42 108.054 1.50 +7BR C14 C15 O16 107.846 1.92 +7BR C14 C15 H44 110.175 1.50 +7BR C14 C15 H45 110.175 1.50 +7BR O16 C15 H44 110.158 1.50 +7BR O16 C15 H45 110.158 1.50 +7BR H44 C15 H45 108.689 1.50 +7BR C18 C19 C20 119.012 1.50 +7BR C18 C19 H47 120.508 1.50 +7BR C20 C19 H47 120.480 1.50 +7BR C23 C22 C25 120.473 1.50 +7BR C23 C22 C20 120.923 1.50 +7BR C25 C22 C20 118.604 1.50 +7BR C22 C23 N24 180.000 3.00 +7BR C22 C25 C17 120.016 1.50 +7BR C22 C25 H48 119.989 1.50 +7BR C17 C25 H48 119.996 1.50 +7BR C28 C26 N13 108.522 1.50 +7BR C28 C26 O27 126.875 2.54 +7BR N13 C26 O27 124.603 1.50 +7BR C10 C28 C26 104.070 1.50 +7BR C10 C28 H49 110.650 1.50 +7BR C10 C28 H50 110.650 1.50 +7BR C26 C28 H49 110.591 1.50 +7BR C26 C28 H50 110.591 1.50 +7BR H49 C28 H50 108.832 1.96 +7BR C3 C4 S5 111.042 1.50 +7BR C3 C4 H35 110.035 2.15 +7BR C3 C4 H34 110.035 2.15 +7BR S5 C4 H35 108.129 3.00 +7BR S5 C4 H34 108.129 3.00 +7BR H35 C4 H34 108.989 3.00 +7BR C8 S5 C4 102.373 1.50 +7BR C8 S5 O6 109.396 1.50 +7BR C8 S5 O7 109.396 1.50 +7BR C4 S5 O6 109.396 1.50 +7BR C4 S5 O7 109.396 1.50 +7BR O6 S5 O7 117.869 1.50 +7BR C2 C9 C8 113.813 1.50 +7BR C2 C9 H38 109.031 2.00 +7BR C2 C9 H39 109.031 2.00 +7BR C8 C9 H38 108.919 1.80 +7BR C8 C9 H39 108.919 1.80 +7BR H38 C9 H39 108.004 1.50 +7BR C12 N13 C14 122.037 3.00 +7BR C12 N13 C26 114.259 3.00 +7BR C14 N13 C26 123.704 1.50 +7BR C15 O16 C17 117.394 1.50 +7BR C25 C17 O16 119.587 3.00 +7BR C25 C17 C18 120.160 1.50 +7BR O16 C17 C18 120.253 3.00 +7BR C19 C18 C17 119.684 1.50 +7BR C19 C18 H46 120.187 1.50 +7BR C17 C18 H46 120.129 1.50 +7BR C19 C20 C22 122.525 1.50 +7BR C19 C20 F21 118.886 1.50 +7BR C22 C20 F21 118.589 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -248,30 +305,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7BR sp3_sp3_56 H30 C1 C2 C3 -60.000 10.0 3 -7BR const_11 O16 C17 C25 C22 180.000 10.0 2 -7BR sp2_sp3_10 O27 C26 C28 C10 180.000 10.0 6 -7BR sp2_sp2_4 O27 C26 N13 C14 0.000 5.0 2 -7BR sp3_sp3_29 C3 C4 S5 O6 180.000 10.0 3 -7BR sp3_sp3_79 C1 C2 C9 C8 -60.000 10.0 3 -7BR sp3_sp3_13 C1 C2 C3 C4 -60.000 10.0 3 -7BR sp3_sp3_66 C12 C10 C2 C1 60.000 10.0 3 -7BR sp2_sp2_5 C25 C17 O16 C15 180.000 5.0 2 -7BR const_sp2_sp2_7 O16 C17 C18 C19 180.000 5.0 2 -7BR sp3_sp3_19 C2 C3 C4 S5 -60.000 10.0 3 -7BR sp3_sp3_39 C9 C8 S5 O6 180.000 10.0 3 -7BR sp3_sp3_46 S5 C8 C9 C2 60.000 10.0 3 -7BR sp3_sp3_85 C2 C10 C28 C26 60.000 10.0 3 -7BR sp3_sp3_4 C2 C10 C12 N13 -60.000 10.0 3 -7BR sp2_sp3_4 C14 N13 C12 C10 180.000 10.0 6 -7BR sp2_sp3_14 C12 N13 C14 C15 -90.000 10.0 6 -7BR sp3_sp3_91 N13 C14 C15 O16 180.000 10.0 3 -7BR sp3_sp3_100 C14 C15 O16 C17 180.000 10.0 3 -7BR const_sp2_sp2_1 C17 C18 C19 C20 0.000 5.0 2 -7BR const_22 C18 C19 C20 F21 180.000 10.0 2 -7BR other_tor_1 N24 C23 C22 C25 90.000 10.0 1 -7BR const_15 C23 C22 C25 C17 180.000 10.0 2 -7BR const_20 F21 C20 C22 C23 0.000 10.0 2 +7BR sp3_sp3_1 H30 C1 C2 C3 -60.000 10.0 3 +7BR const_0 O16 C17 C25 C22 180.000 0.0 1 +7BR sp2_sp3_1 O27 C26 C28 C10 180.000 20.0 6 +7BR sp2_sp2_1 O27 C26 N13 C14 0.000 5.0 1 +7BR sp3_sp3_2 C3 C4 S5 O6 180.000 10.0 3 +7BR sp3_sp3_3 C1 C2 C9 C8 -60.000 10.0 3 +7BR sp3_sp3_4 C1 C2 C3 C4 -60.000 10.0 3 +7BR sp3_sp3_5 C12 C10 C2 C1 60.000 10.0 3 +7BR sp2_sp2_2 C25 C17 O16 C15 180.000 5.0 2 +7BR const_1 O16 C17 C18 C19 180.000 0.0 1 +7BR sp3_sp3_6 C2 C3 C4 S5 -60.000 10.0 3 +7BR sp3_sp3_7 C9 C8 S5 O6 180.000 10.0 3 +7BR sp3_sp3_8 S5 C8 C9 C2 60.000 10.0 3 +7BR sp3_sp3_9 C2 C10 C28 C26 60.000 10.0 3 +7BR sp3_sp3_10 C2 C10 C12 N13 -60.000 10.0 3 +7BR sp2_sp3_2 C14 N13 C12 C10 180.000 20.0 6 +7BR sp2_sp3_3 C12 N13 C14 C15 -90.000 20.0 6 +7BR sp3_sp3_11 N13 C14 C15 O16 180.000 10.0 3 +7BR sp2_sp3_4 C14 C15 O16 C17 180.000 20.0 3 +7BR const_2 C17 C18 C19 C20 0.000 0.0 1 +7BR const_3 C18 C19 C20 F21 180.000 0.0 1 +7BR const_4 C23 C22 C25 C17 180.000 0.0 1 +7BR const_5 F21 C20 C22 C23 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -280,52 +337,78 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -7BR chir_1 C2 C10 C3 C9 both -7BR chir_2 C10 C12 C2 C28 positive -7BR chir_3 S5 O6 O7 C8 both +7BR chir_1 C10 C12 C2 C28 positive +7BR chir_2 C2 C10 C3 C9 both +7BR chir_3 S5 O6 O7 C8 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -7BR plan-1 C17 0.020 -7BR plan-1 C18 0.020 -7BR plan-1 C19 0.020 -7BR plan-1 C20 0.020 -7BR plan-1 C22 0.020 -7BR plan-1 C23 0.020 -7BR plan-1 C25 0.020 -7BR plan-1 F21 0.020 -7BR plan-1 H46 0.020 -7BR plan-1 H47 0.020 -7BR plan-1 H48 0.020 -7BR plan-1 O16 0.020 -7BR plan-2 C26 0.020 -7BR plan-2 C28 0.020 -7BR plan-2 N13 0.020 -7BR plan-2 O27 0.020 -7BR plan-3 C12 0.020 -7BR plan-3 C14 0.020 -7BR plan-3 C26 0.020 -7BR plan-3 N13 0.020 +7BR plan-1 C17 0.020 +7BR plan-1 C18 0.020 +7BR plan-1 C19 0.020 +7BR plan-1 C20 0.020 +7BR plan-1 C22 0.020 +7BR plan-1 C23 0.020 +7BR plan-1 C25 0.020 +7BR plan-1 F21 0.020 +7BR plan-1 H46 0.020 +7BR plan-1 H47 0.020 +7BR plan-1 H48 0.020 +7BR plan-1 O16 0.020 +7BR plan-2 C26 0.020 +7BR plan-2 C28 0.020 +7BR plan-2 N13 0.020 +7BR plan-2 O27 0.020 +7BR plan-3 C12 0.020 +7BR plan-3 C14 0.020 +7BR plan-3 C26 0.020 +7BR plan-3 N13 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7BR ring-1 C19 YES +7BR ring-1 C22 YES +7BR ring-1 C25 YES +7BR ring-1 C17 YES +7BR ring-1 C18 YES +7BR ring-1 C20 YES +7BR ring-2 C10 NO +7BR ring-2 C12 NO +7BR ring-2 C26 NO +7BR ring-2 C28 NO +7BR ring-2 N13 NO +7BR ring-3 C2 NO +7BR ring-3 C3 NO +7BR ring-3 C8 NO +7BR ring-3 C4 NO +7BR ring-3 S5 NO +7BR ring-3 C9 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -7BR InChI InChI 1.03 InChI=1S/C19H23FN2O4S/c1-19(4-8-27(24,25)9-5-19)15-11-18(23)22(13-15)6-7-26-16-2-3-17(20)14(10-16)12-21/h2-3,10,15H,4-9,11,13H2,1H3/t15-/m1/s1 -7BR InChIKey InChI 1.03 SYEMWCXBADSSGE-OAHLLOKOSA-N -7BR SMILES_CANONICAL CACTVS 3.385 CC1(CC[S](=O)(=O)CC1)[C@H]2CN(CCOc3ccc(F)c(c3)C#N)C(=O)C2 -7BR SMILES CACTVS 3.385 CC1(CC[S](=O)(=O)CC1)[CH]2CN(CCOc3ccc(F)c(c3)C#N)C(=O)C2 -7BR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC1(CCS(=O)(=O)CC1)[C@@H]2CC(=O)N(C2)CCOc3ccc(c(c3)C#N)F -7BR SMILES "OpenEye OEToolkits" 2.0.6 CC1(CCS(=O)(=O)CC1)C2CC(=O)N(C2)CCOc3ccc(c(c3)C#N)F +7BR InChI InChI 1.03 "InChI=1S/C19H23FN2O4S/c1-19(4-8-27(24,25)9-5-19)15-11-18(23)22(13-15)6-7-26-16-2-3-17(20)14(10-16)12-21/h2-3,10,15H,4-9,11,13H2,1H3/t15-/m1/s1" +7BR InChIKey InChI 1.03 SYEMWCXBADSSGE-OAHLLOKOSA-N +7BR SMILES_CANONICAL CACTVS 3.385 "CC1(CC[S](=O)(=O)CC1)[C@H]2CN(CCOc3ccc(F)c(c3)C#N)C(=O)C2" +7BR SMILES CACTVS 3.385 "CC1(CC[S](=O)(=O)CC1)[CH]2CN(CCOc3ccc(F)c(c3)C#N)C(=O)C2" +7BR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1(CCS(=O)(=O)CC1)[C@@H]2CC(=O)N(C2)CCOc3ccc(c(c3)C#N)F" +7BR SMILES "OpenEye OEToolkits" 2.0.6 "CC1(CCS(=O)(=O)CC1)C2CC(=O)N(C2)CCOc3ccc(c(c3)C#N)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7BR acedrg 243 "dictionary generator" -7BR acedrg_database 11 "data source" -7BR rdkit 2017.03.2 "Chemoinformatics tool" -7BR refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7BR acedrg 326 "dictionary generator" +7BR acedrg_database 12 "data source" +7BR rdkit 2023.03.3 "Chemoinformatics tool" +7BR servalcat 0.4.120 'optimization tool' diff --git a/7/7BW.cif b/7/7BW.cif index 8f5c28186..fed87706d 100644 --- a/7/7BW.cif +++ b/7/7BW.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,104 +7,148 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -7BW 7BW 5-[2-(4,4-dimethyl-2-oxidanylidene-pyrrolidin-1-yl)ethoxy]-2-fluoranyl-benzenecarbonitrile NON-POLYMER 37 20 . -# +7BW 7BW "5-[2-(4,4-dimethyl-2-oxidanylidene-pyrrolidin-1-yl)ethoxy]-2-fluoranyl-benzenecarbonitrile" NON-POLYMER 37 20 . + data_comp_7BW -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7BW C1 C CH3 0 27.867 0.114 -0.684 -7BW C2 C CT 0 27.476 1.315 -1.546 -7BW C3 C CH3 0 26.901 0.815 -2.871 -7BW C6 C CH2 0 26.045 4.719 -0.986 -7BW C7 C CH2 0 25.582 5.360 -2.269 -7BW C10 C CR16 0 23.948 6.829 -4.259 -7BW C11 C CR16 0 23.468 7.833 -5.090 -7BW C12 C CR6 0 22.912 8.967 -4.545 -7BW C14 C CR6 0 22.828 9.118 -3.167 -7BW C15 C CSP 0 22.247 10.304 -2.593 -7BW C4 C CH2 0 26.475 2.216 -0.817 -7BW N5 N NR5 0 26.900 3.562 -1.190 -7BW O8 O O2 0 24.330 6.001 -2.008 -7BW C9 C CR6 0 23.878 6.965 -2.875 -7BW F13 F F 0 22.445 9.942 -5.367 -7BW N16 N NSP 0 21.761 11.235 -2.123 -7BW C17 C CR16 0 23.313 8.106 -2.325 -7BW C18 C CR5 0 28.128 3.635 -1.712 -7BW O19 O O 0 28.686 4.671 -2.065 -7BW C20 C CH2 0 28.686 2.238 -1.786 -7BW H22 H H 0 28.233 0.423 0.160 -7BW H23 H H 0 28.534 -0.417 -1.149 -7BW H21 H H 0 27.083 -0.433 -0.514 -7BW H24 H H 0 26.649 1.573 -3.423 -7BW H25 H H 0 26.117 0.267 -2.699 -7BW H26 H H 0 27.568 0.286 -3.337 -7BW H30 H H 0 25.265 4.444 -0.466 -7BW H29 H H 0 26.536 5.381 -0.462 -7BW H32 H H 0 25.473 4.683 -2.964 -7BW H31 H H 0 26.241 6.013 -2.575 -7BW H33 H H 0 24.327 6.053 -4.637 -7BW H34 H H 0 23.522 7.736 -6.024 -7BW H27 H H 0 25.562 2.043 -1.112 -7BW H28 H H 0 26.524 2.091 0.149 -7BW H35 H H 0 23.259 8.204 -1.392 -7BW H36 H H 0 29.083 2.071 -2.665 -7BW H37 H H 0 29.369 2.104 -1.099 +7BW C1 C1 C CH3 0 27.955 0.560 -0.287 +7BW C2 C2 C CT 0 27.522 1.210 -1.610 +7BW C3 C3 C CH3 0 27.250 0.126 -2.662 +7BW C6 C4 C CH2 0 25.940 4.623 -1.049 +7BW C7 C5 C CH2 0 25.424 5.297 -2.300 +7BW C10 C6 C CR16 0 24.117 7.154 -4.266 +7BW C11 C7 C CR16 0 23.458 8.076 -5.059 +7BW C12 C8 C CR6 0 22.722 9.070 -4.457 +7BW C14 C9 C CR6 0 22.619 9.179 -3.083 +7BW C15 C10 C CSP 0 21.842 10.228 -2.479 +7BW C4 C11 C CH2 0 26.286 2.105 -1.406 +7BW N5 N1 N NH0 0 26.797 3.477 -1.341 +7BW O8 O1 O O 0 24.614 6.418 -1.921 +7BW C9 C12 C CR6 0 24.035 7.236 -2.874 +7BW F13 F1 F F 0 22.076 9.973 -5.234 +7BW N16 N2 N NSP 0 21.224 11.062 -2.002 +7BW C17 C13 C CR16 0 23.286 8.246 -2.292 +7BW C18 C14 C CR5 0 28.123 3.554 -1.589 +7BW O19 O2 O O 0 28.820 4.563 -1.474 +7BW C20 C15 C CH2 0 28.578 2.217 -2.103 +7BW H22 H22 H H 0 28.769 0.041 -0.425 +7BW H23 H23 H H 0 27.250 -0.030 0.039 +7BW H21 H21 H H 0 28.127 1.249 0.381 +7BW H24 H24 H H 0 28.058 -0.397 -2.815 +7BW H25 H25 H H 0 26.976 0.540 -3.502 +7BW H26 H26 H H 0 26.539 -0.465 -2.352 +7BW H30 H30 H H 0 25.177 4.329 -0.506 +7BW H29 H29 H H 0 26.450 5.276 -0.522 +7BW H32 H32 H H 0 26.178 5.598 -2.849 +7BW H31 H31 H H 0 24.893 4.662 -2.824 +7BW H33 H33 H H 0 24.622 6.474 -4.675 +7BW H34 H34 H H 0 23.513 8.024 -5.998 +7BW H27 H27 H H 0 25.811 1.876 -0.578 +7BW H28 H28 H H 0 25.655 2.018 -2.153 +7BW H35 H35 H H 0 23.228 8.303 -1.353 +7BW H36 H36 H H 0 28.612 2.251 -3.078 +7BW H37 H37 H H 0 29.468 2.001 -1.764 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7BW C1 C(C[5]C[5]2C)(H)3 +7BW C2 C[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)2{1|C<4>,1|O<1>} +7BW C3 C(C[5]C[5]2C)(H)3 +7BW C6 C(N[5]C[5]2)(CHHO)(H)2 +7BW C7 C(CN[5]HH)(OC[6a])(H)2 +7BW C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|F<1>,1|H<1>} +7BW C11 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|O<2>} +7BW C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|C<3>,2|H<1>} +7BW C14 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CN){1|C<3>,1|H<1>,1|O<2>} +7BW C15 C(C[6a]C[6a]2)(N) +7BW C4 C[5](C[5]C[5]CC)(N[5]C[5]C)(H)2{1|O<1>,2|H<1>} +7BW N5 N[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH){2|C<4>,2|H<1>} +7BW O8 O(C[6a]C[6a]2)(CCHH) +7BW C9 C[6a](C[6a]C[6a]H)2(OC){1|C<2>,1|C<3>,1|H<1>} +7BW F13 F(C[6a]C[6a]2) +7BW N16 N(CC[6a]) +7BW C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|F<1>,1|H<1>} +7BW C18 C[5](C[5]C[5]HH)(N[5]C[5]C)(O){2|C<4>,2|H<1>} +7BW O19 O(C[5]C[5]N[5]) +7BW C20 C[5](C[5]C[5]CC)(C[5]N[5]O)(H)2{1|C<4>,2|H<1>} +7BW H22 H(CC[5]HH) +7BW H23 H(CC[5]HH) +7BW H21 H(CC[5]HH) +7BW H24 H(CC[5]HH) +7BW H25 H(CC[5]HH) +7BW H26 H(CC[5]HH) +7BW H30 H(CN[5]CH) +7BW H29 H(CN[5]CH) +7BW H32 H(CCHO) +7BW H31 H(CCHO) +7BW H33 H(C[6a]C[6a]2) +7BW H34 H(C[6a]C[6a]2) +7BW H27 H(C[5]C[5]N[5]H) +7BW H28 H(C[5]C[5]N[5]H) +7BW H35 H(C[6a]C[6a]2) +7BW H36 H(C[5]C[5]2H) +7BW H37 H(C[5]C[5]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7BW C12 F13 SINGLE n 1.357 0.0122 1.357 0.0122 -7BW C11 C12 SINGLE y 1.371 0.0100 1.371 0.0100 -7BW C10 C11 DOUBLE y 1.383 0.0100 1.383 0.0100 -7BW C12 C14 DOUBLE y 1.385 0.0100 1.385 0.0100 -7BW C10 C9 SINGLE y 1.386 0.0109 1.386 0.0109 -7BW C14 C15 SINGLE n 1.440 0.0102 1.440 0.0102 -7BW C14 C17 SINGLE y 1.399 0.0124 1.399 0.0124 -7BW C2 C3 SINGLE n 1.528 0.0100 1.528 0.0100 -7BW C9 C17 DOUBLE y 1.384 0.0100 1.384 0.0100 -7BW O8 C9 SINGLE n 1.369 0.0106 1.369 0.0106 -7BW C15 N16 TRIPLE n 1.149 0.0200 1.149 0.0200 -7BW C7 O8 SINGLE n 1.427 0.0107 1.427 0.0107 -7BW C6 C7 SINGLE n 1.505 0.0139 1.505 0.0139 -7BW C2 C20 SINGLE n 1.540 0.0105 1.540 0.0105 -7BW C18 C20 SINGLE n 1.508 0.0156 1.508 0.0156 -7BW C18 O19 DOUBLE n 1.228 0.0100 1.228 0.0100 -7BW C2 C4 SINGLE n 1.530 0.0100 1.530 0.0100 -7BW C1 C2 SINGLE n 1.528 0.0100 1.528 0.0100 -7BW N5 C18 SINGLE n 1.327 0.0200 1.327 0.0200 -7BW C4 N5 SINGLE n 1.453 0.0189 1.453 0.0189 -7BW C6 N5 SINGLE n 1.451 0.0100 1.451 0.0100 -7BW C1 H22 SINGLE n 1.089 0.0100 0.971 0.0169 -7BW C1 H23 SINGLE n 1.089 0.0100 0.971 0.0169 -7BW C1 H21 SINGLE n 1.089 0.0100 0.971 0.0169 -7BW C3 H24 SINGLE n 1.089 0.0100 0.971 0.0169 -7BW C3 H25 SINGLE n 1.089 0.0100 0.971 0.0169 -7BW C3 H26 SINGLE n 1.089 0.0100 0.971 0.0169 -7BW C6 H30 SINGLE n 1.089 0.0100 0.976 0.0150 -7BW C6 H29 SINGLE n 1.089 0.0100 0.976 0.0150 -7BW C7 H32 SINGLE n 1.089 0.0100 0.976 0.0100 -7BW C7 H31 SINGLE n 1.089 0.0100 0.976 0.0100 -7BW C10 H33 SINGLE n 1.082 0.0130 0.942 0.0110 -7BW C11 H34 SINGLE n 1.082 0.0130 0.941 0.0159 -7BW C4 H27 SINGLE n 1.089 0.0100 0.975 0.0180 -7BW C4 H28 SINGLE n 1.089 0.0100 0.975 0.0180 -7BW C17 H35 SINGLE n 1.082 0.0130 0.940 0.0117 -7BW C20 H36 SINGLE n 1.089 0.0100 0.978 0.0179 -7BW C20 H37 SINGLE n 1.089 0.0100 0.978 0.0179 +7BW C12 F13 SINGLE n 1.355 0.0153 1.355 0.0153 +7BW C11 C12 SINGLE y 1.382 0.0181 1.382 0.0181 +7BW C10 C11 DOUBLE y 1.383 0.0100 1.383 0.0100 +7BW C12 C14 DOUBLE y 1.385 0.0100 1.385 0.0100 +7BW C10 C9 SINGLE y 1.385 0.0121 1.385 0.0121 +7BW C14 C15 SINGLE n 1.438 0.0100 1.438 0.0100 +7BW C14 C17 SINGLE y 1.393 0.0100 1.393 0.0100 +7BW C2 C3 SINGLE n 1.525 0.0100 1.525 0.0100 +7BW C9 C17 DOUBLE y 1.384 0.0100 1.384 0.0100 +7BW O8 C9 SINGLE n 1.372 0.0112 1.372 0.0112 +7BW C15 N16 TRIPLE n 1.143 0.0104 1.143 0.0104 +7BW C7 O8 SINGLE n 1.430 0.0100 1.430 0.0100 +7BW C6 C7 SINGLE n 1.510 0.0107 1.510 0.0107 +7BW C2 C20 SINGLE n 1.533 0.0100 1.533 0.0100 +7BW C18 C20 SINGLE n 1.507 0.0200 1.507 0.0200 +7BW C18 O19 DOUBLE n 1.230 0.0103 1.230 0.0103 +7BW C2 C4 SINGLE n 1.530 0.0100 1.530 0.0100 +7BW C1 C2 SINGLE n 1.525 0.0100 1.525 0.0100 +7BW N5 C18 SINGLE n 1.340 0.0200 1.340 0.0200 +7BW C4 N5 SINGLE n 1.462 0.0100 1.462 0.0100 +7BW C6 N5 SINGLE n 1.453 0.0110 1.453 0.0110 +7BW C1 H22 SINGLE n 1.092 0.0100 0.974 0.0132 +7BW C1 H23 SINGLE n 1.092 0.0100 0.974 0.0132 +7BW C1 H21 SINGLE n 1.092 0.0100 0.974 0.0132 +7BW C3 H24 SINGLE n 1.092 0.0100 0.974 0.0132 +7BW C3 H25 SINGLE n 1.092 0.0100 0.974 0.0132 +7BW C3 H26 SINGLE n 1.092 0.0100 0.974 0.0132 +7BW C6 H30 SINGLE n 1.092 0.0100 0.982 0.0105 +7BW C6 H29 SINGLE n 1.092 0.0100 0.982 0.0105 +7BW C7 H32 SINGLE n 1.092 0.0100 0.980 0.0109 +7BW C7 H31 SINGLE n 1.092 0.0100 0.980 0.0109 +7BW C10 H33 SINGLE n 1.085 0.0150 0.941 0.0113 +7BW C11 H34 SINGLE n 1.085 0.0150 0.942 0.0164 +7BW C4 H27 SINGLE n 1.092 0.0100 0.980 0.0148 +7BW C4 H28 SINGLE n 1.092 0.0100 0.980 0.0148 +7BW C17 H35 SINGLE n 1.085 0.0150 0.942 0.0179 +7BW C20 H36 SINGLE n 1.092 0.0100 0.975 0.0145 +7BW C20 H37 SINGLE n 1.092 0.0100 0.975 0.0145 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -113,74 +156,75 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7BW C2 C1 H22 109.489 1.50 -7BW C2 C1 H23 109.489 1.50 -7BW C2 C1 H21 109.489 1.50 -7BW H22 C1 H23 109.263 1.50 -7BW H22 C1 H21 109.263 1.50 -7BW H23 C1 H21 109.263 1.50 -7BW C3 C2 C20 110.557 1.53 -7BW C3 C2 C4 110.732 1.50 -7BW C3 C2 C1 109.201 1.50 -7BW C20 C2 C4 104.443 2.26 -7BW C20 C2 C1 110.557 1.53 -7BW C4 C2 C1 110.732 1.50 -7BW C2 C3 H24 109.489 1.50 -7BW C2 C3 H25 109.489 1.50 -7BW C2 C3 H26 109.489 1.50 -7BW H24 C3 H25 109.263 1.50 -7BW H24 C3 H26 109.263 1.50 -7BW H25 C3 H26 109.263 1.50 -7BW C7 C6 N5 113.441 1.50 -7BW C7 C6 H30 108.981 1.50 -7BW C7 C6 H29 108.981 1.50 -7BW N5 C6 H30 108.795 1.50 -7BW N5 C6 H29 108.795 1.50 -7BW H30 C6 H29 108.015 1.50 -7BW O8 C7 C6 107.210 1.69 -7BW O8 C7 H32 110.249 1.50 -7BW O8 C7 H31 110.249 1.50 -7BW C6 C7 H32 110.298 1.50 -7BW C6 C7 H31 110.298 1.50 -7BW H32 C7 H31 108.568 1.50 -7BW C11 C10 C9 119.829 1.50 -7BW C11 C10 H33 120.186 1.50 -7BW C9 C10 H33 119.985 1.50 -7BW C12 C11 C10 119.050 1.50 -7BW C12 C11 H34 120.512 1.50 -7BW C10 C11 H34 120.437 1.50 -7BW F13 C12 C11 119.611 1.50 -7BW F13 C12 C14 120.047 1.50 -7BW C11 C12 C14 120.342 1.50 -7BW C12 C14 C15 120.190 1.50 -7BW C12 C14 C17 120.271 1.50 -7BW C15 C14 C17 119.539 1.50 -7BW C14 C15 N16 177.968 1.50 -7BW C2 C4 N5 102.354 1.84 -7BW C2 C4 H27 110.987 1.50 -7BW C2 C4 H28 110.987 1.50 -7BW N5 C4 H27 110.954 1.50 -7BW N5 C4 H28 110.954 1.50 -7BW H27 C4 H28 108.902 1.50 -7BW C18 N5 C4 114.570 1.50 -7BW C18 N5 C6 123.236 1.50 -7BW C4 N5 C6 122.195 1.75 -7BW C9 O8 C7 117.636 1.50 -7BW C10 C9 C17 120.333 1.50 -7BW C10 C9 O8 120.106 3.00 -7BW C17 C9 O8 119.561 3.00 -7BW C14 C17 C9 120.175 1.50 -7BW C14 C17 H35 119.894 1.50 -7BW C9 C17 H35 119.931 1.50 -7BW C20 C18 O19 127.062 1.56 -7BW C20 C18 N5 108.296 1.50 -7BW O19 C18 N5 124.642 1.50 -7BW C2 C20 C18 105.938 1.75 -7BW C2 C20 H36 110.552 1.50 -7BW C2 C20 H37 110.552 1.50 -7BW C18 C20 H36 110.576 1.50 -7BW C18 C20 H37 110.576 1.50 -7BW H36 C20 H37 108.871 1.50 +7BW C2 C1 H22 109.479 1.50 +7BW C2 C1 H23 109.479 1.50 +7BW C2 C1 H21 109.479 1.50 +7BW H22 C1 H23 109.332 1.58 +7BW H22 C1 H21 109.332 1.58 +7BW H23 C1 H21 109.332 1.58 +7BW C3 C2 C20 110.927 3.00 +7BW C3 C2 C4 110.812 1.50 +7BW C3 C2 C1 110.403 1.50 +7BW C20 C2 C4 104.595 3.00 +7BW C20 C2 C1 110.927 3.00 +7BW C4 C2 C1 110.812 1.50 +7BW C2 C3 H24 109.479 1.50 +7BW C2 C3 H25 109.479 1.50 +7BW C2 C3 H26 109.479 1.50 +7BW H24 C3 H25 109.332 1.58 +7BW H24 C3 H26 109.332 1.58 +7BW H25 C3 H26 109.332 1.58 +7BW C7 C6 N5 113.042 1.50 +7BW C7 C6 H30 109.090 1.50 +7BW C7 C6 H29 109.090 1.50 +7BW N5 C6 H30 108.852 1.50 +7BW N5 C6 H29 108.852 1.50 +7BW H30 C6 H29 108.054 1.50 +7BW O8 C7 C6 107.846 1.92 +7BW O8 C7 H32 110.158 1.50 +7BW O8 C7 H31 110.158 1.50 +7BW C6 C7 H32 110.175 1.50 +7BW C6 C7 H31 110.175 1.50 +7BW H32 C7 H31 108.689 1.50 +7BW C11 C10 C9 119.684 1.50 +7BW C11 C10 H33 120.187 1.50 +7BW C9 C10 H33 120.129 1.50 +7BW C12 C11 C10 119.012 1.50 +7BW C12 C11 H34 120.480 1.50 +7BW C10 C11 H34 120.508 1.50 +7BW F13 C12 C11 118.886 1.50 +7BW F13 C12 C14 118.589 1.50 +7BW C11 C12 C14 122.525 1.50 +7BW C12 C14 C15 120.923 1.50 +7BW C12 C14 C17 118.604 1.50 +7BW C15 C14 C17 120.473 1.50 +7BW C14 C15 N16 180.000 3.00 +7BW C2 C4 N5 102.532 3.00 +7BW C2 C4 H27 111.003 1.50 +7BW C2 C4 H28 111.003 1.50 +7BW N5 C4 H27 110.987 1.50 +7BW N5 C4 H28 110.987 1.50 +7BW H27 C4 H28 108.961 1.50 +7BW C18 N5 C4 114.259 3.00 +7BW C18 N5 C6 123.704 1.50 +7BW C4 N5 C6 122.037 3.00 +7BW C9 O8 C7 117.394 1.50 +7BW C10 C9 C17 120.160 1.50 +7BW C10 C9 O8 120.253 3.00 +7BW C17 C9 O8 119.587 3.00 +7BW C14 C17 C9 120.016 1.50 +7BW C14 C17 H35 119.989 1.50 +7BW C9 C17 H35 119.996 1.50 +7BW C20 C18 O19 126.875 2.54 +7BW C20 C18 N5 108.522 1.50 +7BW O19 C18 N5 124.603 1.50 +7BW C2 C20 C18 103.706 3.00 +7BW C2 C20 H36 110.671 1.50 +7BW C2 C20 H37 110.671 1.50 +7BW C18 C20 H36 110.204 2.86 +7BW C18 C20 H37 110.204 2.86 +7BW H36 C20 H37 109.061 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -191,24 +235,24 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7BW sp3_sp3_42 H22 C1 C2 C3 60.000 10.0 3 -7BW sp2_sp3_10 C6 N5 C4 C2 180.000 10.0 6 -7BW sp2_sp2_4 O19 C18 N5 C6 0.000 5.0 2 -7BW sp2_sp2_5 C10 C9 O8 C7 180.000 5.0 2 -7BW const_18 C14 C17 C9 O8 180.000 10.0 2 -7BW sp2_sp3_4 O19 C18 C20 C2 180.000 10.0 6 -7BW sp3_sp3_37 C3 C2 C4 N5 -60.000 10.0 3 -7BW sp3_sp3_4 C3 C2 C20 C18 -60.000 10.0 3 -7BW sp3_sp3_16 C1 C2 C3 H24 -60.000 10.0 3 -7BW sp2_sp3_14 C18 N5 C6 C7 -90.000 10.0 6 -7BW sp3_sp3_22 N5 C6 C7 O8 180.000 10.0 3 -7BW sp3_sp3_19 C6 C7 O8 C9 180.000 10.0 3 -7BW const_22 C11 C10 C9 O8 180.000 10.0 2 -7BW const_sp2_sp2_1 C9 C10 C11 C12 0.000 5.0 2 -7BW const_sp2_sp2_6 C10 C11 C12 F13 180.000 5.0 2 -7BW const_12 F13 C12 C14 C15 0.000 10.0 2 -7BW const_15 C15 C14 C17 C9 180.000 10.0 2 -7BW other_tor_1 N16 C15 C14 C12 90.000 10.0 1 +7BW sp3_sp3_1 H22 C1 C2 C3 60.000 10.0 3 +7BW sp2_sp3_1 C6 N5 C4 C2 180.000 20.0 6 +7BW sp2_sp2_1 O19 C18 N5 C6 0.000 5.0 1 +7BW sp2_sp2_2 C10 C9 O8 C7 180.000 5.0 2 +7BW const_0 C14 C17 C9 O8 180.000 0.0 1 +7BW sp2_sp3_2 O19 C18 C20 C2 180.000 20.0 6 +7BW sp3_sp3_2 C3 C2 C4 N5 -60.000 10.0 3 +7BW sp3_sp3_3 C3 C2 C20 C18 -60.000 10.0 3 +7BW sp3_sp3_4 C1 C2 C3 H24 -60.000 10.0 3 +7BW sp2_sp3_3 C18 N5 C6 C7 -90.000 20.0 6 +7BW sp3_sp3_5 N5 C6 C7 O8 180.000 10.0 3 +7BW sp2_sp3_4 C6 C7 O8 C9 180.000 20.0 3 +7BW const_1 C11 C10 C9 O8 180.000 0.0 1 +7BW const_2 C9 C10 C11 C12 0.000 0.0 1 +7BW const_3 C10 C11 C12 F13 180.000 0.0 1 +7BW const_4 F13 C12 C14 C15 0.000 0.0 1 +7BW const_5 C15 C14 C17 C9 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -217,50 +261,70 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -7BW chir_1 C2 C4 C20 C3 both +7BW chir_1 C2 C4 C20 C3 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -7BW plan-1 C10 0.020 -7BW plan-1 C11 0.020 -7BW plan-1 C12 0.020 -7BW plan-1 C14 0.020 -7BW plan-1 C15 0.020 -7BW plan-1 C17 0.020 -7BW plan-1 C9 0.020 -7BW plan-1 F13 0.020 -7BW plan-1 H33 0.020 -7BW plan-1 H34 0.020 -7BW plan-1 H35 0.020 -7BW plan-1 O8 0.020 -7BW plan-2 C18 0.020 -7BW plan-2 C4 0.020 -7BW plan-2 C6 0.020 -7BW plan-2 N5 0.020 -7BW plan-3 C18 0.020 -7BW plan-3 C20 0.020 -7BW plan-3 N5 0.020 -7BW plan-3 O19 0.020 +7BW plan-1 C10 0.020 +7BW plan-1 C11 0.020 +7BW plan-1 C12 0.020 +7BW plan-1 C14 0.020 +7BW plan-1 C15 0.020 +7BW plan-1 C17 0.020 +7BW plan-1 C9 0.020 +7BW plan-1 F13 0.020 +7BW plan-1 H33 0.020 +7BW plan-1 H34 0.020 +7BW plan-1 H35 0.020 +7BW plan-1 O8 0.020 +7BW plan-2 C18 0.020 +7BW plan-2 C4 0.020 +7BW plan-2 C6 0.020 +7BW plan-2 N5 0.020 +7BW plan-3 C18 0.020 +7BW plan-3 C20 0.020 +7BW plan-3 N5 0.020 +7BW plan-3 O19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7BW ring-1 C2 NO +7BW ring-1 C4 NO +7BW ring-1 N5 NO +7BW ring-1 C18 NO +7BW ring-1 C20 NO +7BW ring-2 C10 YES +7BW ring-2 C11 YES +7BW ring-2 C12 YES +7BW ring-2 C14 YES +7BW ring-2 C9 YES +7BW ring-2 C17 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -7BW InChI InChI 1.03 InChI=1S/C15H17FN2O2/c1-15(2)8-14(19)18(10-15)5-6-20-12-3-4-13(16)11(7-12)9-17/h3-4,7H,5-6,8,10H2,1-2H3 -7BW InChIKey InChI 1.03 GRUADGBFIDAGDY-UHFFFAOYSA-N -7BW SMILES_CANONICAL CACTVS 3.385 CC1(C)CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1 -7BW SMILES CACTVS 3.385 CC1(C)CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1 -7BW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC1(CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F)C -7BW SMILES "OpenEye OEToolkits" 2.0.6 CC1(CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F)C +7BW InChI InChI 1.03 "InChI=1S/C15H17FN2O2/c1-15(2)8-14(19)18(10-15)5-6-20-12-3-4-13(16)11(7-12)9-17/h3-4,7H,5-6,8,10H2,1-2H3" +7BW InChIKey InChI 1.03 GRUADGBFIDAGDY-UHFFFAOYSA-N +7BW SMILES_CANONICAL CACTVS 3.385 "CC1(C)CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1" +7BW SMILES CACTVS 3.385 "CC1(C)CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1" +7BW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1(CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F)C" +7BW SMILES "OpenEye OEToolkits" 2.0.6 "CC1(CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7BW acedrg 243 "dictionary generator" -7BW acedrg_database 11 "data source" -7BW rdkit 2017.03.2 "Chemoinformatics tool" -7BW refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7BW acedrg 326 "dictionary generator" +7BW acedrg_database 12 "data source" +7BW rdkit 2023.03.3 "Chemoinformatics tool" +7BW servalcat 0.4.120 'optimization tool' diff --git a/7/7BX.cif b/7/7BX.cif index 6b91d7be9..78569f94a 100644 --- a/7/7BX.cif +++ b/7/7BX.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,80 +7,112 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -7BX 7BX 3-cyano-~{N}-cyclopropyl-benzenesulfonamide NON-POLYMER 25 15 . -# +7BX 7BX "3-cyano-~{N}-cyclopropyl-benzenesulfonamide" NON-POLYMER 25 15 . + data_comp_7BX -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7BX N4 N NT1 0 24.513 4.727 -2.696 -7BX C5 C CH1 0 25.072 3.564 -2.043 -7BX C6 C CH2 0 24.216 2.861 -1.047 -7BX C7 C CH2 0 24.476 2.240 -2.374 -7BX C8 C CR6 0 24.220 7.403 -3.149 -7BX C10 C CR16 0 24.151 8.791 -5.099 -7BX C11 C CR16 0 22.949 9.341 -4.683 -7BX C12 C CR6 0 22.375 8.918 -3.489 -7BX C13 C CSP 0 21.125 9.480 -3.043 -7BX C15 C CR16 0 23.015 7.948 -2.727 -7BX O1 O O 0 24.567 6.302 -0.823 -7BX S2 S S3 0 25.022 6.171 -2.174 -7BX O3 O O 0 26.426 6.234 -2.446 -7BX C9 C CR16 0 24.793 7.822 -4.341 -7BX N14 N NSP 0 20.150 9.958 -2.669 -7BX H16 H H 0 24.446 4.694 -3.575 -7BX H17 H H 0 26.024 3.583 -1.865 -7BX H19 H H 0 24.656 2.470 -0.267 -7BX H18 H H 0 23.324 3.224 -0.881 -7BX H20 H H 0 25.075 1.469 -2.406 -7BX H21 H H 0 23.743 2.222 -3.020 -7BX H23 H H 0 24.539 9.079 -5.910 -7BX H24 H H 0 22.525 9.997 -5.208 -7BX H25 H H 0 22.625 7.665 -1.922 -7BX H22 H H 0 25.607 7.456 -4.634 +7BX N4 N1 N N31 0 24.570 4.730 -2.720 +7BX C5 C1 C CH1 0 25.123 3.516 -2.147 +7BX C6 C2 C CH2 0 24.333 2.866 -1.055 +7BX C7 C3 C CH2 0 24.413 2.223 -2.403 +7BX C8 C4 C CR6 0 24.225 7.393 -3.143 +7BX C10 C5 C CR16 0 24.128 8.726 -5.124 +7BX C11 C6 C CR16 0 22.941 9.295 -4.697 +7BX C12 C7 C CR6 0 22.388 8.908 -3.482 +7BX C13 C8 C CSP 0 21.152 9.493 -3.027 +7BX C15 C9 C CR16 0 23.034 7.953 -2.708 +7BX O1 O1 O O 0 24.562 6.279 -0.808 +7BX S2 S1 S S3 0 25.045 6.173 -2.156 +7BX O3 O2 O O 0 26.456 6.284 -2.398 +7BX C9 C10 C CR16 0 24.777 7.773 -4.357 +7BX N14 N2 N NSP 0 20.172 9.958 -2.666 +7BX H16 H16 H H 0 23.728 4.722 -2.973 +7BX H17 H17 H H 0 26.102 3.469 -2.066 +7BX H19 H19 H H 0 23.484 3.282 -0.796 +7BX H18 H18 H H 0 24.830 2.449 -0.320 +7BX H20 H20 H H 0 24.951 1.407 -2.475 +7BX H21 H21 H H 0 23.613 2.244 -2.968 +7BX H23 H23 H H 0 24.501 8.990 -5.949 +7BX H24 H24 H H 0 22.511 9.943 -5.232 +7BX H25 H25 H H 0 22.657 7.691 -1.881 +7BX H22 H22 H H 0 25.581 7.394 -4.654 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7BX N4 N(C[3]C[3]2H)(SC[6a]OO)(H) +7BX C5 C[3](C[3]C[3]HH)2(NHS)(H) +7BX C6 C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2 +7BX C7 C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2 +7BX C8 C[6a](C[6a]C[6a]H)2(SNOO){1|C<2>,1|C<3>,1|H<1>} +7BX C10 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|S<4>} +7BX C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +7BX C12 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|H<1>,1|S<4>} +7BX C13 C(C[6a]C[6a]2)(N) +7BX C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +7BX O1 O(SC[6a]NO) +7BX S2 S(C[6a]C[6a]2)(NC[3]H)(O)2 +7BX O3 O(SC[6a]NO) +7BX C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +7BX N14 N(CC[6a]) +7BX H16 H(NC[3]S) +7BX H17 H(C[3]C[3]2N) +7BX H19 H(C[3]C[3]2H) +7BX H18 H(C[3]C[3]2H) +7BX H20 H(C[3]C[3]2H) +7BX H21 H(C[3]C[3]2H) +7BX H23 H(C[6a]C[6a]2) +7BX H24 H(C[6a]C[6a]2) +7BX H25 H(C[6a]C[6a]2) +7BX H22 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7BX N4 C5 SINGLE n 1.446 0.0200 1.446 0.0200 -7BX N4 S2 SINGLE n 1.618 0.0151 1.618 0.0151 -7BX C5 C6 SINGLE n 1.490 0.0100 1.490 0.0100 -7BX C5 C7 SINGLE n 1.490 0.0100 1.490 0.0100 -7BX C6 C7 SINGLE n 1.486 0.0159 1.486 0.0159 -7BX C8 C15 SINGLE y 1.384 0.0100 1.384 0.0100 -7BX C8 S2 SINGLE n 1.762 0.0100 1.762 0.0100 -7BX C8 C9 DOUBLE y 1.384 0.0100 1.384 0.0100 -7BX C10 C11 DOUBLE y 1.382 0.0100 1.382 0.0100 -7BX C10 C9 SINGLE y 1.383 0.0100 1.383 0.0100 -7BX C11 C12 SINGLE y 1.387 0.0100 1.387 0.0100 -7BX C12 C13 SINGLE n 1.441 0.0104 1.441 0.0104 -7BX C12 C15 DOUBLE y 1.387 0.0104 1.387 0.0104 -7BX C13 N14 TRIPLE n 1.149 0.0200 1.149 0.0200 -7BX O1 S2 DOUBLE n 1.431 0.0100 1.431 0.0100 -7BX S2 O3 DOUBLE n 1.431 0.0100 1.431 0.0100 -7BX N4 H16 SINGLE n 1.036 0.0160 0.882 0.0200 -7BX C5 H17 SINGLE n 1.089 0.0100 0.969 0.0200 -7BX C6 H19 SINGLE n 1.089 0.0100 0.977 0.0155 -7BX C6 H18 SINGLE n 1.089 0.0100 0.977 0.0155 -7BX C7 H20 SINGLE n 1.089 0.0100 0.977 0.0155 -7BX C7 H21 SINGLE n 1.089 0.0100 0.977 0.0155 -7BX C10 H23 SINGLE n 1.082 0.0130 0.944 0.0165 -7BX C11 H24 SINGLE n 1.082 0.0130 0.941 0.0168 -7BX C15 H25 SINGLE n 1.082 0.0130 0.938 0.0102 -7BX C9 H22 SINGLE n 1.082 0.0130 0.940 0.0163 +7BX N4 C5 SINGLE n 1.447 0.0100 1.447 0.0100 +7BX N4 S2 SINGLE n 1.616 0.0134 1.616 0.0134 +7BX C5 C6 SINGLE n 1.496 0.0108 1.496 0.0108 +7BX C5 C7 SINGLE n 1.496 0.0108 1.496 0.0108 +7BX C6 C7 SINGLE n 1.494 0.0133 1.494 0.0133 +7BX C8 C15 SINGLE y 1.386 0.0100 1.386 0.0100 +7BX C8 S2 SINGLE n 1.766 0.0100 1.766 0.0100 +7BX C8 C9 DOUBLE y 1.387 0.0100 1.387 0.0100 +7BX C10 C11 DOUBLE y 1.382 0.0121 1.382 0.0121 +7BX C10 C9 SINGLE y 1.384 0.0100 1.384 0.0100 +7BX C11 C12 SINGLE y 1.389 0.0109 1.389 0.0109 +7BX C12 C13 SINGLE n 1.441 0.0105 1.441 0.0105 +7BX C12 C15 DOUBLE y 1.390 0.0100 1.390 0.0100 +7BX C13 N14 TRIPLE n 1.143 0.0104 1.143 0.0104 +7BX O1 S2 DOUBLE n 1.435 0.0100 1.435 0.0100 +7BX S2 O3 DOUBLE n 1.435 0.0100 1.435 0.0100 +7BX N4 H16 SINGLE n 1.018 0.0520 0.874 0.0200 +7BX C5 H17 SINGLE n 1.092 0.0100 0.983 0.0200 +7BX C6 H19 SINGLE n 1.092 0.0100 0.980 0.0132 +7BX C6 H18 SINGLE n 1.092 0.0100 0.980 0.0132 +7BX C7 H20 SINGLE n 1.092 0.0100 0.980 0.0132 +7BX C7 H21 SINGLE n 1.092 0.0100 0.980 0.0132 +7BX C10 H23 SINGLE n 1.085 0.0150 0.944 0.0172 +7BX C11 H24 SINGLE n 1.085 0.0150 0.943 0.0163 +7BX C15 H25 SINGLE n 1.085 0.0150 0.947 0.0200 +7BX C9 H22 SINGLE n 1.085 0.0150 0.937 0.0168 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -89,52 +120,53 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7BX C5 N4 S2 116.741 1.83 -7BX C5 N4 H16 116.768 3.00 -7BX S2 N4 H16 112.257 3.00 -7BX N4 C5 C6 117.259 1.99 -7BX N4 C5 C7 117.259 1.99 -7BX N4 C5 H17 116.449 1.63 -7BX C6 C5 C7 60.272 1.50 -7BX C6 C5 H17 116.756 1.50 -7BX C7 C5 H17 116.756 1.50 -7BX C5 C6 C7 60.005 1.50 -7BX C5 C6 H19 117.644 1.50 -7BX C5 C6 H18 117.644 1.50 -7BX C7 C6 H19 117.795 1.50 -7BX C7 C6 H18 117.795 1.50 -7BX H19 C6 H18 115.138 1.50 -7BX C5 C7 C6 60.005 1.50 -7BX C5 C7 H20 117.644 1.50 -7BX C5 C7 H21 117.644 1.50 -7BX C6 C7 H20 117.795 1.50 -7BX C6 C7 H21 117.795 1.50 -7BX H20 C7 H21 115.138 1.50 -7BX C15 C8 S2 119.681 1.50 -7BX C15 C8 C9 120.638 1.50 -7BX S2 C8 C9 119.681 1.50 -7BX C11 C10 C9 120.491 1.50 -7BX C11 C10 H23 119.810 1.50 -7BX C9 C10 H23 119.699 1.50 -7BX C10 C11 C12 119.387 1.50 -7BX C10 C11 H24 120.066 1.50 -7BX C12 C11 H24 120.547 1.50 -7BX C11 C12 C13 120.293 1.50 -7BX C11 C12 C15 119.564 1.50 -7BX C13 C12 C15 120.143 1.50 -7BX C12 C13 N14 177.968 1.50 -7BX C8 C15 C12 120.797 1.50 -7BX C8 C15 H25 119.932 1.50 -7BX C12 C15 H25 119.271 1.50 -7BX N4 S2 C8 107.783 1.50 -7BX N4 S2 O1 106.864 1.61 -7BX N4 S2 O3 106.864 1.61 -7BX C8 S2 O1 108.022 1.50 -7BX C8 S2 O3 108.022 1.50 -7BX O1 S2 O3 119.569 1.50 -7BX C8 C9 C10 119.123 1.50 -7BX C8 C9 H22 120.448 1.50 -7BX C10 C9 H22 120.429 1.50 +7BX C5 N4 S2 117.116 3.00 +7BX C5 N4 H16 116.170 3.00 +7BX S2 N4 H16 114.112 3.00 +7BX N4 C5 C6 117.099 1.50 +7BX N4 C5 C7 117.099 1.50 +7BX N4 C5 H17 116.514 1.50 +7BX C6 C5 C7 60.087 1.50 +7BX C6 C5 H17 116.168 1.50 +7BX C7 C5 H17 116.168 1.50 +7BX C5 C6 C7 59.957 1.50 +7BX C5 C6 H19 117.785 1.50 +7BX C5 C6 H18 117.785 1.50 +7BX C7 C6 H19 117.837 1.50 +7BX C7 C6 H18 117.837 1.50 +7BX H19 C6 H18 114.989 1.50 +7BX C5 C7 C6 59.957 1.50 +7BX C5 C7 H20 117.785 1.50 +7BX C5 C7 H21 117.785 1.50 +7BX C6 C7 H20 117.837 1.50 +7BX C6 C7 H21 117.837 1.50 +7BX H20 C7 H21 114.989 1.50 +7BX C15 C8 S2 119.244 1.50 +7BX C15 C8 C9 121.513 1.50 +7BX S2 C8 C9 119.244 1.50 +7BX C11 C10 C9 120.337 1.50 +7BX C11 C10 H23 119.878 1.50 +7BX C9 C10 H23 119.786 1.50 +7BX C10 C11 C12 119.069 1.50 +7BX C10 C11 H24 120.251 1.50 +7BX C12 C11 H24 120.680 1.50 +7BX C11 C12 C13 120.372 1.50 +7BX C11 C12 C15 119.400 1.50 +7BX C13 C12 C15 120.228 1.50 +7BX C12 C13 N14 180.000 3.00 +7BX C8 C15 C12 120.672 1.50 +7BX C8 C15 H25 119.882 1.50 +7BX C12 C15 H25 119.445 1.50 +7BX N4 S2 C8 107.726 2.13 +7BX N4 S2 O1 106.954 2.71 +7BX N4 S2 O3 106.954 2.71 +7BX C8 S2 O1 107.997 1.50 +7BX C8 S2 O3 107.997 1.50 +7BX O1 S2 O3 119.541 1.50 +7BX C8 C9 C10 119.009 1.50 +7BX C8 C9 H22 120.496 1.50 +7BX C10 C9 H22 120.496 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -145,18 +177,18 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7BX sp3_sp3_21 C6 C5 N4 S2 60.000 10.0 3 -7BX sp3_sp3_32 C6 C5 C7 H20 -60.000 10.0 3 -7BX sp3_sp3_1 N4 C5 C6 C7 60.000 10.0 3 -7BX sp3_sp3_37 H17 C5 C7 C6 -60.000 10.0 3 -7BX sp2_sp3_6 C9 C8 S2 N4 -150.000 10.0 6 -7BX other_tor_2 N14 C13 C12 C15 -90.000 10.0 1 -7BX const_sp2_sp2_2 C12 C15 C8 S2 180.000 5.0 2 -7BX const_17 C11 C10 C9 C8 0.000 10.0 2 -7BX const_13 C9 C10 C11 C12 0.000 10.0 2 -7BX const_10 C10 C11 C12 C13 180.000 10.0 2 -7BX other_tor_1 C12 C15 C8 S2 90.000 10.0 1 -7BX const_sp2_sp2_7 C13 C12 C15 C8 180.000 5.0 2 +7BX sp3_sp3_1 C6 C5 N4 S2 60.000 10.0 3 +7BX sp3_sp3_2 C5 N4 S2 O1 180.000 10.0 3 +7BX sp3_sp3_3 N4 C5 C6 C7 60.000 10.0 3 +7BX sp3_sp3_4 N4 C5 C7 H20 180.000 10.0 3 +7BX sp2_sp3_1 C9 C8 S2 O1 -30.000 20.0 6 +7BX const_0 S2 C8 C9 H22 0.000 0.0 1 +7BX const_1 C12 C15 C8 S2 180.000 0.0 1 +7BX const_2 C11 C10 C9 C8 0.000 0.0 1 +7BX const_3 C9 C10 C11 C12 0.000 0.0 1 +7BX const_4 C10 C11 C12 C13 180.000 0.0 1 +7BX const_5 C13 C12 C15 C8 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -165,44 +197,62 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -7BX chir_1 C5 N4 C6 C7 both -7BX chir_2 S2 O1 O3 N4 both -7BX chir_3 N4 S2 C5 H16 both +7BX chir_1 C5 N4 C6 C7 both +7BX chir_2 S2 O1 O3 N4 both +7BX chir_3 N4 S2 C5 H16 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -7BX plan-1 C10 0.020 -7BX plan-1 C11 0.020 -7BX plan-1 C12 0.020 -7BX plan-1 C13 0.020 -7BX plan-1 C15 0.020 -7BX plan-1 C8 0.020 -7BX plan-1 C9 0.020 -7BX plan-1 H22 0.020 -7BX plan-1 H23 0.020 -7BX plan-1 H24 0.020 -7BX plan-1 H25 0.020 -7BX plan-1 S2 0.020 +7BX plan-1 C10 0.020 +7BX plan-1 C11 0.020 +7BX plan-1 C12 0.020 +7BX plan-1 C13 0.020 +7BX plan-1 C15 0.020 +7BX plan-1 C8 0.020 +7BX plan-1 C9 0.020 +7BX plan-1 H22 0.020 +7BX plan-1 H23 0.020 +7BX plan-1 H24 0.020 +7BX plan-1 H25 0.020 +7BX plan-1 S2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7BX ring-1 C8 YES +7BX ring-1 C10 YES +7BX ring-1 C11 YES +7BX ring-1 C12 YES +7BX ring-1 C15 YES +7BX ring-1 C9 YES +7BX ring-2 C5 NO +7BX ring-2 C6 NO +7BX ring-2 C7 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -7BX InChI InChI 1.03 InChI=1S/C10H10N2O2S/c11-7-8-2-1-3-10(6-8)15(13,14)12-9-4-5-9/h1-3,6,9,12H,4-5H2 -7BX InChIKey InChI 1.03 IQBVFUJHLUVSIM-UHFFFAOYSA-N -7BX SMILES_CANONICAL CACTVS 3.385 O=[S](=O)(NC1CC1)c2cccc(c2)C#N -7BX SMILES CACTVS 3.385 O=[S](=O)(NC1CC1)c2cccc(c2)C#N -7BX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc(cc(c1)S(=O)(=O)NC2CC2)C#N -7BX SMILES "OpenEye OEToolkits" 2.0.6 c1cc(cc(c1)S(=O)(=O)NC2CC2)C#N +7BX InChI InChI 1.03 "InChI=1S/C10H10N2O2S/c11-7-8-2-1-3-10(6-8)15(13,14)12-9-4-5-9/h1-3,6,9,12H,4-5H2" +7BX InChIKey InChI 1.03 IQBVFUJHLUVSIM-UHFFFAOYSA-N +7BX SMILES_CANONICAL CACTVS 3.385 "O=[S](=O)(NC1CC1)c2cccc(c2)C#N" +7BX SMILES CACTVS 3.385 "O=[S](=O)(NC1CC1)c2cccc(c2)C#N" +7BX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)S(=O)(=O)NC2CC2)C#N" +7BX SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)S(=O)(=O)NC2CC2)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7BX acedrg 243 "dictionary generator" -7BX acedrg_database 11 "data source" -7BX rdkit 2017.03.2 "Chemoinformatics tool" -7BX refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7BX acedrg 326 "dictionary generator" +7BX acedrg_database 12 "data source" +7BX rdkit 2023.03.3 "Chemoinformatics tool" +7BX servalcat 0.4.120 'optimization tool' diff --git a/7/7CI.cif b/7/7CI.cif index 57aeabff4..c96949449 100644 --- a/7/7CI.cif +++ b/7/7CI.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,97 +7,137 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -7CI 7CI 7-cyano-7-deazainosine NON-POLYMER 33 21 . -# +7CI 7CI 7-cyano-7-deazainosine NON-POLYMER 33 21 . + data_comp_7CI -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7CI C1 C CH1 0 -25.485 96.747 52.640 -7CI N1 N NR5 0 -24.381 96.596 51.689 -7CI O1 O O2 0 -25.015 97.463 53.765 -7CI C2 C CR56 0 -24.416 96.914 50.354 -7CI N2 N NRD6 0 -25.475 97.429 49.663 -7CI O2 O OH1 0 -27.450 95.476 53.281 -7CI C3 C CR16 0 -25.246 97.646 48.390 -7CI N3 N NR6 0 -24.075 97.398 47.755 -7CI O3 O OH1 0 -26.054 94.438 55.403 -7CI C4 C CR6 0 -22.956 96.872 48.405 -7CI N4 N NSP 0 -19.919 95.288 50.696 -7CI C5 C CR56 0 -23.164 96.622 49.795 -7CI O5 O O 0 -21.908 96.666 47.770 -7CI C6 C CR5 0 -22.352 96.104 50.860 -7CI C7 C CR15 0 -23.119 96.098 52.001 -7CI C8 C CSP 0 -21.000 95.670 50.768 -7CI C9 C CH1 0 -26.046 95.415 53.144 -7CI C10 C CH1 0 -25.324 95.243 54.485 -7CI C11 C CH1 0 -25.228 96.692 54.974 -7CI C12 C CH2 0 -24.113 96.971 55.958 -7CI O4 O OH1 0 -22.832 96.782 55.373 -7CI H1 H H 0 -26.219 97.258 52.211 -7CI HO2 H H 0 -27.759 94.687 53.327 -7CI H3 H H 0 -25.947 97.999 47.879 -7CI HN3 H H 0 -24.018 97.574 46.907 -7CI HO3 H H 0 -25.623 94.399 56.134 -7CI H7 H H 0 -22.849 95.812 52.855 -7CI H9 H H 0 -25.800 94.678 52.524 -7CI H10 H H 0 -24.419 94.864 54.344 -7CI H11 H H 0 -26.083 96.958 55.375 -7CI H122 H H 0 -24.207 96.372 56.730 -7CI H121 H H 0 -24.189 97.895 56.278 -7CI HO4 H H 0 -22.260 96.672 55.989 +7CI C1 C1 C CH1 0 -25.316 97.026 52.711 +7CI N1 N1 N NH0 0 -24.245 96.851 51.751 +7CI O1 O1 O O2 0 -24.798 97.561 53.933 +7CI C2 C2 C CR56 0 -24.372 96.977 50.389 +7CI N2 N2 N N20 0 -25.500 97.287 49.713 +7CI O2 O2 O OH1 0 -27.455 95.979 53.059 +7CI C3 C3 C CR16 0 -25.354 97.347 48.414 +7CI N3 N3 N NH1 0 -24.189 97.125 47.749 +7CI O3 O3 O OH1 0 -26.409 94.626 55.206 +7CI C4 C4 C CR6 0 -23.002 96.805 48.389 +7CI N4 N4 N NSP 0 -19.732 95.884 50.634 +7CI C5 C5 C CR56 0 -23.131 96.732 49.808 +7CI O5 O4 O O 0 -21.971 96.613 47.725 +7CI C6 C6 C CR5 0 -22.222 96.444 50.878 +7CI C7 C7 C CR15 0 -22.937 96.523 52.045 +7CI C8 C8 C CSP 0 -20.842 96.134 50.743 +7CI C9 C9 C CH1 0 -26.060 95.740 53.052 +7CI C10 C10 C CH1 0 -25.478 95.366 54.425 +7CI C11 C11 C CH1 0 -25.187 96.737 55.051 +7CI C12 C12 C CH2 0 -24.100 96.782 56.105 +7CI O4 O5 O OH1 0 -22.810 96.487 55.592 +7CI H1 H1 H H 0 -25.965 97.687 52.349 +7CI HO2 HO2 H H 0 -27.877 95.255 53.133 +7CI H3 H3 H H 0 -26.109 97.559 47.897 +7CI HN3 HN3 H H 0 -24.179 97.187 46.861 +7CI HO3 HO3 H H 0 -26.038 94.310 55.893 +7CI H7 H7 H H 0 -22.589 96.381 52.908 +7CI H9 H9 H H 0 -25.836 95.037 52.389 +7CI H10 H10 H H 0 -24.643 94.840 54.308 +7CI H11 H11 H H 0 -26.023 97.099 55.445 +7CI H122 H122 H H 0 -24.314 96.148 56.820 +7CI H121 H121 H H 0 -24.088 97.676 56.504 +7CI HO4 HO4 H H 0 -22.248 96.528 56.222 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7CI C1 C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>,3|H<1>} +7CI N1 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H){1|C<2>,1|H<1>,1|O<2>,2|C<3>,2|C<4>} +7CI O1 O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +7CI C2 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<2>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>} +7CI N2 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|H<1>,3|C<3>} +7CI O2 O(C[5]C[5]2H)(H) +7CI C3 C[6a](N[6a]C[5a,6a])(N[6a]C[6a]H)(H){1|C<3>,1|N<3>,1|O<1>} +7CI N3 N[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]H)(H){2|C<3>} +7CI O3 O(C[5]C[5]2H)(H) +7CI C4 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a]H)(O){1|C<2>,1|C<3>,1|H<1>,1|N<2>,1|N<3>} +7CI N4 N(CC[5a]) +7CI C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]O){1|C<3>,1|C<4>,2|H<1>} +7CI O5 O(C[6a]C[5a,6a]N[6a]) +7CI C6 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN){1|C<4>,1|N<2>,1|N<3>,1|O<1>} +7CI C7 C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +7CI C8 C(C[5a]C[5a,6a]C[5a])(N) +7CI C9 C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +7CI C10 C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +7CI C11 C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +7CI C12 C(C[5]C[5]O[5]H)(OH)(H)2 +7CI O4 O(CC[5]HH)(H) +7CI H1 H(C[5]N[5a]C[5]O[5]) +7CI HO2 H(OC[5]) +7CI H3 H(C[6a]N[6a]2) +7CI HN3 H(N[6a]C[6a]2) +7CI HO3 H(OC[5]) +7CI H7 H(C[5a]C[5a]N[5a]) +7CI H9 H(C[5]C[5]2O) +7CI H10 H(C[5]C[5]2O) +7CI H11 H(C[5]C[5]O[5]C) +7CI H122 H(CC[5]HO) +7CI H121 H(CC[5]HO) +7CI HO4 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7CI C3 N3 SINGLE y 1.347 0.0180 1.347 0.0180 -7CI N3 C4 SINGLE y 1.395 0.0119 1.395 0.0119 -7CI C4 O5 DOUBLE n 1.242 0.0112 1.242 0.0112 -7CI N2 C3 DOUBLE y 1.308 0.0100 1.308 0.0100 -7CI C4 C5 SINGLE y 1.422 0.0154 1.422 0.0154 -7CI C2 N2 SINGLE y 1.359 0.0100 1.359 0.0100 -7CI C2 C5 DOUBLE y 1.397 0.0119 1.397 0.0119 -7CI C5 C6 SINGLE y 1.438 0.0100 1.438 0.0100 -7CI N1 C2 SINGLE y 1.369 0.0100 1.369 0.0100 -7CI N4 C8 TRIPLE n 1.149 0.0200 1.149 0.0200 -7CI C6 C8 SINGLE n 1.423 0.0100 1.423 0.0100 -7CI C6 C7 DOUBLE y 1.379 0.0200 1.379 0.0200 -7CI N1 C7 SINGLE y 1.390 0.0100 1.390 0.0100 -7CI C1 N1 SINGLE n 1.458 0.0155 1.458 0.0155 -7CI C1 C9 SINGLE n 1.527 0.0100 1.527 0.0100 -7CI C1 O1 SINGLE n 1.412 0.0100 1.412 0.0100 -7CI O2 C9 SINGLE n 1.411 0.0100 1.411 0.0100 -7CI C9 C10 SINGLE n 1.531 0.0100 1.531 0.0100 -7CI O1 C11 SINGLE n 1.451 0.0100 1.451 0.0100 -7CI C10 C11 SINGLE n 1.535 0.0100 1.535 0.0100 -7CI O3 C10 SINGLE n 1.422 0.0100 1.422 0.0100 -7CI C11 C12 SINGLE n 1.511 0.0177 1.511 0.0177 -7CI C12 O4 SINGLE n 1.421 0.0131 1.421 0.0131 -7CI C1 H1 SINGLE n 1.089 0.0100 0.993 0.0200 -7CI O2 HO2 SINGLE n 0.970 0.0120 0.849 0.0200 -7CI C3 H3 SINGLE n 1.082 0.0130 0.936 0.0100 -7CI N3 HN3 SINGLE n 1.016 0.0100 0.868 0.0148 -7CI O3 HO3 SINGLE n 0.970 0.0120 0.849 0.0200 -7CI C7 H7 SINGLE n 1.082 0.0130 0.941 0.0142 -7CI C9 H9 SINGLE n 1.089 0.0100 0.994 0.0200 -7CI C10 H10 SINGLE n 1.089 0.0100 0.992 0.0200 -7CI C11 H11 SINGLE n 1.089 0.0100 0.981 0.0200 -7CI C12 H122 SINGLE n 1.089 0.0100 0.981 0.0200 -7CI C12 H121 SINGLE n 1.089 0.0100 0.981 0.0200 -7CI O4 HO4 SINGLE n 0.970 0.0120 0.848 0.0200 +7CI C3 N3 SINGLE y 1.362 0.0100 1.362 0.0100 +7CI N3 C4 SINGLE y 1.389 0.0100 1.389 0.0100 +7CI C4 O5 DOUBLE n 1.241 0.0103 1.241 0.0103 +7CI N2 C3 DOUBLE y 1.308 0.0100 1.308 0.0100 +7CI C4 C5 SINGLE y 1.427 0.0100 1.427 0.0100 +7CI C2 N2 SINGLE y 1.347 0.0100 1.347 0.0100 +7CI C2 C5 DOUBLE y 1.390 0.0100 1.390 0.0100 +7CI C5 C6 SINGLE y 1.436 0.0100 1.436 0.0100 +7CI N1 C2 SINGLE y 1.370 0.0100 1.370 0.0100 +7CI N4 C8 TRIPLE n 1.143 0.0100 1.143 0.0100 +7CI C6 C8 SINGLE n 1.421 0.0100 1.421 0.0100 +7CI C6 C7 DOUBLE y 1.376 0.0154 1.376 0.0154 +7CI N1 C7 SINGLE y 1.377 0.0100 1.377 0.0100 +7CI C1 N1 SINGLE n 1.445 0.0100 1.445 0.0100 +7CI C1 C9 SINGLE n 1.519 0.0100 1.519 0.0100 +7CI C1 O1 SINGLE n 1.428 0.0100 1.428 0.0100 +7CI O2 C9 SINGLE n 1.412 0.0100 1.412 0.0100 +7CI C9 C10 SINGLE n 1.532 0.0103 1.532 0.0103 +7CI O1 C11 SINGLE n 1.444 0.0100 1.444 0.0100 +7CI C10 C11 SINGLE n 1.532 0.0100 1.532 0.0100 +7CI O3 C10 SINGLE n 1.422 0.0100 1.422 0.0100 +7CI C11 C12 SINGLE n 1.511 0.0100 1.511 0.0100 +7CI C12 O4 SINGLE n 1.418 0.0110 1.418 0.0110 +7CI C1 H1 SINGLE n 1.092 0.0100 0.994 0.0114 +7CI O2 HO2 SINGLE n 0.972 0.0180 0.839 0.0200 +7CI C3 H3 SINGLE n 1.085 0.0150 0.939 0.0161 +7CI N3 HN3 SINGLE n 1.013 0.0120 0.890 0.0200 +7CI O3 HO3 SINGLE n 0.972 0.0180 0.839 0.0200 +7CI C7 H7 SINGLE n 1.085 0.0150 0.942 0.0157 +7CI C9 H9 SINGLE n 1.092 0.0100 0.991 0.0200 +7CI C10 H10 SINGLE n 1.092 0.0100 0.991 0.0200 +7CI C11 H11 SINGLE n 1.092 0.0100 0.990 0.0200 +7CI C12 H122 SINGLE n 1.092 0.0100 0.979 0.0200 +7CI C12 H121 SINGLE n 1.092 0.0100 0.979 0.0200 +7CI O4 HO4 SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -106,66 +145,67 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7CI N1 C1 C9 113.659 1.50 -7CI N1 C1 O1 108.583 1.50 -7CI N1 C1 H1 109.361 1.50 -7CI C9 C1 O1 106.047 1.50 -7CI C9 C1 H1 109.015 1.50 -7CI O1 C1 H1 109.807 1.50 -7CI C2 N1 C7 108.460 1.50 -7CI C2 N1 C1 125.945 2.04 -7CI C7 N1 C1 125.595 1.50 -7CI C1 O1 C11 109.903 1.50 -7CI N2 C2 C5 124.679 1.50 -7CI N2 C2 N1 126.900 1.50 -7CI C5 C2 N1 108.421 1.50 -7CI C3 N2 C2 113.413 1.50 -7CI C9 O2 HO2 109.103 2.13 -7CI N3 C3 N2 125.256 1.50 -7CI N3 C3 H3 117.350 1.50 -7CI N2 C3 H3 117.394 1.50 -7CI C3 N3 C4 123.688 1.50 -7CI C3 N3 HN3 118.287 1.50 -7CI C4 N3 HN3 118.026 1.86 -7CI C10 O3 HO3 108.744 3.00 -7CI N3 C4 O5 119.783 1.50 -7CI N3 C4 C5 114.147 1.50 -7CI O5 C4 C5 126.070 1.50 -7CI C4 C5 C2 118.817 1.50 -7CI C4 C5 C6 134.307 2.09 -7CI C2 C5 C6 106.875 1.50 -7CI C5 C6 C8 126.628 1.50 -7CI C5 C6 C7 108.136 1.50 -7CI C8 C6 C7 125.236 2.24 -7CI C6 C7 N1 108.108 2.30 -7CI C6 C7 H7 126.834 1.50 -7CI N1 C7 H7 125.059 1.50 -7CI N4 C8 C6 178.257 1.50 -7CI C1 C9 O2 111.715 2.69 -7CI C1 C9 C10 101.239 1.50 -7CI C1 C9 H9 110.636 1.70 -7CI O2 C9 C10 112.782 2.45 -7CI O2 C9 H9 110.448 1.97 -7CI C10 C9 H9 110.596 1.51 -7CI C9 C10 C11 102.602 1.50 -7CI C9 C10 O3 111.581 2.83 -7CI C9 C10 H10 110.504 1.75 -7CI C11 C10 O3 111.281 2.46 -7CI C11 C10 H10 110.452 2.54 -7CI O3 C10 H10 110.380 1.67 -7CI O1 C11 C10 105.388 1.50 -7CI O1 C11 C12 109.170 1.50 -7CI O1 C11 H11 108.947 1.50 -7CI C10 C11 C12 114.598 1.97 -7CI C10 C11 H11 109.363 1.86 -7CI C12 C11 H11 109.037 1.87 -7CI C11 C12 O4 111.279 1.98 -7CI C11 C12 H122 109.326 2.00 -7CI C11 C12 H121 109.326 2.00 -7CI O4 C12 H122 109.280 1.50 -7CI O4 C12 H121 109.280 1.50 -7CI H122 C12 H121 108.248 2.26 -7CI C12 O4 HO4 109.007 3.00 +7CI N1 C1 C9 114.357 1.50 +7CI N1 C1 O1 109.847 1.50 +7CI N1 C1 H1 109.269 1.50 +7CI C9 C1 O1 106.114 1.65 +7CI C9 C1 H1 109.222 1.50 +7CI O1 C1 H1 109.833 2.53 +7CI C2 N1 C7 108.175 1.50 +7CI C2 N1 C1 125.757 1.50 +7CI C7 N1 C1 126.068 1.50 +7CI C1 O1 C11 109.502 2.85 +7CI N2 C2 C5 124.685 1.50 +7CI N2 C2 N1 127.141 1.50 +7CI C5 C2 N1 108.175 1.50 +7CI C3 N2 C2 113.131 1.50 +7CI C9 O2 HO2 109.217 3.00 +7CI N3 C3 N2 125.142 1.50 +7CI N3 C3 H3 117.064 1.50 +7CI N2 C3 H3 117.794 1.50 +7CI C3 N3 C4 124.237 1.50 +7CI C3 N3 HN3 118.116 3.00 +7CI C4 N3 HN3 117.647 1.50 +7CI C10 O3 HO3 109.389 3.00 +7CI N3 C4 O5 119.660 1.50 +7CI N3 C4 C5 114.133 1.50 +7CI O5 C4 C5 126.207 2.09 +7CI C4 C5 C2 118.673 1.50 +7CI C4 C5 C6 134.195 3.00 +7CI C2 C5 C6 107.133 1.51 +7CI C5 C6 C8 125.659 2.00 +7CI C5 C6 C7 107.678 1.50 +7CI C8 C6 C7 126.663 1.50 +7CI C6 C7 N1 108.840 1.50 +7CI C6 C7 H7 125.483 1.50 +7CI N1 C7 H7 125.678 1.50 +7CI N4 C8 C6 180.000 3.00 +7CI C1 C9 O2 110.814 3.00 +7CI C1 C9 C10 101.406 1.50 +7CI C1 C9 H9 110.342 1.91 +7CI O2 C9 C10 112.677 3.00 +7CI O2 C9 H9 110.904 1.50 +7CI C10 C9 H9 110.788 1.91 +7CI C9 C10 C11 102.593 1.50 +7CI C9 C10 O3 111.671 3.00 +7CI C9 C10 H10 110.454 1.85 +7CI C11 C10 O3 110.713 3.00 +7CI C11 C10 H10 110.577 3.00 +7CI O3 C10 H10 110.541 2.08 +7CI O1 C11 C10 105.318 1.50 +7CI O1 C11 C12 109.116 1.52 +7CI O1 C11 H11 109.120 1.50 +7CI C10 C11 C12 114.808 2.08 +7CI C10 C11 H11 109.322 2.54 +7CI C12 C11 H11 108.980 1.50 +7CI C11 C12 O4 111.425 3.00 +7CI C11 C12 H122 109.295 2.17 +7CI C11 C12 H121 109.295 2.17 +7CI O4 C12 H122 109.289 1.50 +7CI O4 C12 H121 109.289 1.50 +7CI H122 C12 H121 108.243 3.00 +7CI C12 O4 HO4 109.004 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -176,27 +216,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7CI sp2_sp3_1 C2 N1 C1 C9 150.000 10.0 6 -7CI sp3_sp3_5 N1 C1 C9 O2 60.000 10.0 3 -7CI sp3_sp3_32 N1 C1 O1 C11 60.000 10.0 3 -7CI const_28 C4 C5 C6 C8 0.000 10.0 2 -7CI const_31 C8 C6 C7 N1 180.000 10.0 2 -7CI other_tor_1 N4 C8 C6 C5 90.000 10.0 1 -7CI sp3_sp3_14 O3 C10 C9 O2 -60.000 10.0 3 -7CI sp3_sp3_23 O3 C10 C11 C12 60.000 10.0 3 -7CI sp3_sp3_40 O1 C11 C12 O4 180.000 10.0 3 -7CI sp3_sp3_49 C11 C12 O4 HO4 180.000 10.0 3 -7CI const_33 C6 C7 N1 C2 0.000 10.0 2 -7CI const_19 N2 C2 N1 C7 180.000 10.0 2 -7CI sp3_sp3_29 C12 C11 O1 C1 180.000 10.0 3 -7CI const_21 N2 C2 C5 C4 0.000 10.0 2 -7CI const_sp2_sp2_1 C5 C2 N2 C3 0.000 5.0 2 -7CI const_sp2_sp2_3 N3 C3 N2 C2 0.000 5.0 2 -7CI sp3_sp3_34 C1 C9 O2 HO2 180.000 10.0 3 -7CI const_sp2_sp2_5 N2 C3 N3 C4 0.000 5.0 2 -7CI const_11 O5 C4 N3 C3 180.000 10.0 2 -7CI sp3_sp3_37 C9 C10 O3 HO3 180.000 10.0 3 -7CI const_15 O5 C4 C5 C2 180.000 10.0 2 +7CI sp2_sp3_1 C2 N1 C1 C9 150.000 20.0 6 +7CI sp3_sp3_1 N1 C1 C9 O2 60.000 10.0 3 +7CI sp3_sp3_2 N1 C1 O1 C11 60.000 10.0 3 +7CI const_0 C4 C5 C6 C8 0.000 0.0 1 +7CI const_1 C8 C6 C7 N1 180.000 0.0 1 +7CI sp3_sp3_3 O3 C10 C9 O2 -60.000 10.0 3 +7CI sp3_sp3_4 O3 C10 C11 C12 60.000 10.0 3 +7CI sp3_sp3_5 O1 C11 C12 O4 180.000 10.0 3 +7CI sp3_sp3_6 C11 C12 O4 HO4 180.000 10.0 3 +7CI const_2 C6 C7 N1 C2 0.000 0.0 1 +7CI const_3 N2 C2 N1 C7 180.000 0.0 1 +7CI sp3_sp3_7 C12 C11 O1 C1 180.000 10.0 3 +7CI const_4 N2 C2 C5 C4 0.000 0.0 1 +7CI const_5 C5 C2 N2 C3 0.000 0.0 1 +7CI const_6 N3 C3 N2 C2 0.000 0.0 1 +7CI sp3_sp3_8 C1 C9 O2 HO2 180.000 10.0 3 +7CI const_7 N2 C3 N3 C4 0.000 0.0 1 +7CI const_8 O5 C4 N3 C3 180.000 0.0 1 +7CI sp3_sp3_9 C9 C10 O3 HO3 180.000 10.0 3 +7CI const_9 O5 C4 C5 C2 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -205,48 +245,79 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -7CI chir_1 C1 O1 N1 C9 negative -7CI chir_2 C9 O2 C1 C10 negative -7CI chir_3 C10 O3 C11 C9 positive -7CI chir_4 C11 O1 C10 C12 negative +7CI chir_1 C1 O1 N1 C9 negative +7CI chir_2 C9 O2 C1 C10 negative +7CI chir_3 C10 O3 C11 C9 positive +7CI chir_4 C11 O1 C10 C12 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -7CI plan-1 C1 0.020 -7CI plan-1 C2 0.020 -7CI plan-1 C3 0.020 -7CI plan-1 C4 0.020 -7CI plan-1 C5 0.020 -7CI plan-1 C6 0.020 -7CI plan-1 C7 0.020 -7CI plan-1 C8 0.020 -7CI plan-1 H3 0.020 -7CI plan-1 H7 0.020 -7CI plan-1 HN3 0.020 -7CI plan-1 N1 0.020 -7CI plan-1 N2 0.020 -7CI plan-1 N3 0.020 -7CI plan-1 O5 0.020 +7CI plan-1 C1 0.020 +7CI plan-1 C2 0.020 +7CI plan-1 C4 0.020 +7CI plan-1 C5 0.020 +7CI plan-1 C6 0.020 +7CI plan-1 C7 0.020 +7CI plan-1 C8 0.020 +7CI plan-1 H7 0.020 +7CI plan-1 N1 0.020 +7CI plan-1 N2 0.020 +7CI plan-2 C2 0.020 +7CI plan-2 C3 0.020 +7CI plan-2 C4 0.020 +7CI plan-2 C5 0.020 +7CI plan-2 C6 0.020 +7CI plan-2 H3 0.020 +7CI plan-2 HN3 0.020 +7CI plan-2 N1 0.020 +7CI plan-2 N2 0.020 +7CI plan-2 N3 0.020 +7CI plan-2 O5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7CI ring-1 C1 NO +7CI ring-1 O1 NO +7CI ring-1 C9 NO +7CI ring-1 C10 NO +7CI ring-1 C11 NO +7CI ring-2 N1 YES +7CI ring-2 C2 YES +7CI ring-2 C5 YES +7CI ring-2 C6 YES +7CI ring-2 C7 YES +7CI ring-3 C2 YES +7CI ring-3 N2 YES +7CI ring-3 C3 YES +7CI ring-3 N3 YES +7CI ring-3 C4 YES +7CI ring-3 C5 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -7CI InChI InChI 1.03 InChI=1S/C12H12N4O5/c13-1-5-2-16(10-7(5)11(20)15-4-14-10)12-9(19)8(18)6(3-17)21-12/h2,4,6,8-9,12,17-19H,3H2,(H,14,15,20)/t6-,8-,9-,12-/m1/s1 -7CI InChIKey InChI 1.03 SKDKFLFSBDYEDO-WOUKDFQISA-N -7CI SMILES_CANONICAL CACTVS 3.385 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(C#N)c3C(=O)NC=Nc23 -7CI SMILES CACTVS 3.385 OC[CH]1O[CH]([CH](O)[CH]1O)n2cc(C#N)c3C(=O)NC=Nc23 -7CI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1c(c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CNC2=O)C#N -7CI SMILES "OpenEye OEToolkits" 2.0.6 c1c(c2c(n1C3C(C(C(O3)CO)O)O)N=CNC2=O)C#N +7CI InChI InChI 1.03 "InChI=1S/C12H12N4O5/c13-1-5-2-16(10-7(5)11(20)15-4-14-10)12-9(19)8(18)6(3-17)21-12/h2,4,6,8-9,12,17-19H,3H2,(H,14,15,20)/t6-,8-,9-,12-/m1/s1" +7CI InChIKey InChI 1.03 SKDKFLFSBDYEDO-WOUKDFQISA-N +7CI SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(C#N)c3C(=O)NC=Nc23" +7CI SMILES CACTVS 3.385 "OC[CH]1O[CH]([CH](O)[CH]1O)n2cc(C#N)c3C(=O)NC=Nc23" +7CI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CNC2=O)C#N" +7CI SMILES "OpenEye OEToolkits" 2.0.6 "c1c(c2c(n1C3C(C(C(O3)CO)O)O)N=CNC2=O)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7CI acedrg 243 "dictionary generator" -7CI acedrg_database 11 "data source" -7CI rdkit 2017.03.2 "Chemoinformatics tool" -7CI refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7CI acedrg 326 "dictionary generator" +7CI acedrg_database 12 "data source" +7CI rdkit 2023.03.3 "Chemoinformatics tool" +7CI servalcat 0.4.120 'optimization tool' diff --git a/7/7CP.cif b/7/7CP.cif index 8000971a5..9293aaa3d 100644 --- a/7/7CP.cif +++ b/7/7CP.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,118 +7,168 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -7CP 7CP "(4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile" NON-POLYMER 43 25 . -# +7CP 7CP "(4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile" NON-POLYMER 43 25 . + data_comp_7CP -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7CP C1L C CH2 0 14.629 19.401 31.181 -7CP C1J C CH2 0 14.029 18.122 31.749 -7CP N1W N NT 0 13.645 18.271 33.157 -7CP C1A C CH3 0 14.815 18.321 34.082 -7CP C1K C CH2 0 12.712 19.390 33.339 -7CP C1M C CH2 0 13.227 20.694 32.740 -7CP C1Y C CT 0 13.660 20.592 31.262 -7CP N1N N NR6 0 12.503 20.331 30.387 -7CP C1O C CR6 0 12.469 20.441 29.046 -7CP O1D O O 0 11.513 19.981 28.408 -7CP C1R C CR56 0 13.603 21.172 28.450 -7CP N1X N NT 0 13.966 21.362 27.091 -7CP C1B C CH3 0 13.269 20.770 25.947 -7CP C1U C CR56 0 15.133 22.186 27.076 -7CP C1Q C CR6 0 15.931 22.683 26.037 -7CP CL1F CL CL 0 15.581 22.319 24.388 -7CP C1P C CR6 0 17.021 23.482 26.343 -7CP CL1E CL CL 0 18.023 24.107 25.068 -7CP C1H C CR16 0 17.330 23.796 27.655 -7CP C1I C CR16 0 16.561 23.321 28.696 -7CP C1T C CR56 0 15.450 22.508 28.419 -7CP C1S C CR56 0 14.477 21.869 29.255 -7CP C1V C CH1 0 14.344 21.885 30.747 -7CP C1G C CSP 0 13.610 23.113 31.084 -7CP N1C N NSP 0 13.086 24.102 31.342 -7CP H1L H H 0 15.447 19.623 31.669 -7CP H1LA H H 0 14.873 19.250 30.247 -7CP H1J H H 0 13.238 17.877 31.225 -7CP H1JA H H 0 14.678 17.393 31.663 -7CP H1A H H 0 14.847 19.183 34.537 -7CP H1AA H H 0 15.643 18.192 33.585 -7CP H1AB H H 0 14.728 17.612 34.747 -7CP H1K H H 0 12.548 19.520 34.297 -7CP H1KA H H 0 11.856 19.161 32.923 -7CP H1M H H 0 13.989 21.008 33.266 -7CP H1MA H H 0 12.521 21.366 32.816 -7CP HN1N H H 0 11.762 20.090 30.785 -7CP H1B H H 0 13.912 20.494 25.280 -7CP H1BA H H 0 12.663 21.420 25.565 -7CP H1BB H H 0 12.769 19.994 26.235 -7CP H1H H H 0 18.071 24.338 27.847 -7CP H1I H H 0 16.776 23.537 29.591 -7CP H1V H H 0 15.240 21.948 31.140 +7CP C1L C1L C CH2 0 14.633 19.415 31.146 +7CP C1J C1J C CH2 0 14.146 18.117 31.789 +7CP N1W N1W N N30 0 13.728 18.283 33.232 +7CP C1A C1A C CH3 0 14.871 18.263 34.225 +7CP C1K C1K C CH2 0 12.761 19.429 33.418 +7CP C1M C1M C CH2 0 13.221 20.733 32.763 +7CP C1Y C1Y C CT 0 13.635 20.607 31.261 +7CP N1N N1N N NH1 0 12.469 20.373 30.373 +7CP C1O C1O C CR6 0 12.347 20.631 29.038 +7CP O1D O1D O O 0 11.324 20.273 28.438 +7CP C1R C1R C CR56 0 13.506 21.308 28.428 +7CP N1X N1X N NH0 0 13.877 21.502 27.103 +7CP C1B C1B C CH3 0 13.184 20.987 25.924 +7CP C1U C1U C CR56 0 15.058 22.237 27.073 +7CP C1Q C1Q C CR6 0 15.884 22.704 26.043 +7CP CL1F CL1F CL CL 0 15.528 22.398 24.383 +7CP C1P C1P C CR6 0 17.026 23.439 26.352 +7CP CL1E CL1E CL CL 0 18.048 24.017 25.071 +7CP C1H C1H C CR16 0 17.363 23.717 27.658 +7CP C1I C1I C CR16 0 16.573 23.275 28.691 +7CP C1T C1T C CR56 0 15.420 22.533 28.405 +7CP C1S C1S C CR56 0 14.426 21.947 29.244 +7CP C1V C1V C CH1 0 14.263 21.933 30.734 +7CP C1G C1G C CSP 0 13.514 23.164 31.032 +7CP N1C N1C N NSP 0 12.934 24.118 31.263 +7CP H1L H1L H H 0 14.808 19.244 30.198 +7CP H1LA H1LA H H 0 15.485 19.670 31.558 +7CP H1J H1J H H 0 14.857 17.445 31.730 +7CP H1JA H1JA H H 0 13.383 17.778 31.277 +7CP H1A H1A H H 0 15.387 17.435 34.117 +7CP H1AA H1AA H H 0 14.515 18.301 35.139 +7CP H1AB H1AB H H 0 15.457 19.034 34.074 +7CP H1K H1K H H 0 12.621 19.585 34.376 +7CP H1KA H1KA H H 0 11.896 19.173 33.037 +7CP H1M H1M H H 0 13.978 21.089 33.275 +7CP H1MA H1MA H H 0 12.491 21.382 32.835 +7CP HN1N HN1N H H 0 11.754 20.019 30.726 +7CP H1B H1B H H 0 12.936 21.724 25.349 +7CP H1BA H1BA H H 0 12.389 20.508 26.187 +7CP H1BB H1BB H H 0 13.771 20.387 25.443 +7CP H1H H1H H H 0 18.137 24.213 27.852 +7CP H1I H1I H H 0 16.804 23.462 29.588 +7CP H1V H1V H H 0 15.134 22.032 31.148 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7CP C1L C[6](C[6,6]C[6]2N[6])(C[6]N[6]HH)(H)2{1|C<2>,2|C<3>,2|C<4>,4|H<1>} +7CP C1J C[6](C[6]C[6,6]HH)(N[6]C[6]C)(H)2{1|N<3>,2|C<4>,2|H<1>} +7CP N1W N[6](C[6]C[6]HH)2(CH3){1|C<4>,4|H<1>} +7CP C1A C(N[6]C[6]2)(H)3 +7CP C1K C[6](C[6]C[6,6]HH)(N[6]C[6]C)(H)2{1|N<3>,2|C<4>,2|H<1>} +7CP C1M C[6](C[6,6]C[6]2N[6])(C[6]N[6]HH)(H)2{1|C<2>,2|C<3>,2|C<4>,4|H<1>} +7CP C1Y C[6,6](C[6]C[5a,6]CH)(C[6]C[6]HH)2(N[6]C[6]H){1|N<3>,1|O<1>,2|C<3>,4|H<1>} +7CP N1N N[6](C[6]C[5a,6]O)(C[6,6]C[6]3)(H){1|C<2>,1|C<3>,1|N<3>,2|C<4>,5|H<1>} +7CP C1O C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6,6]H)(O){2|C<3>,4|C<4>} +7CP O1D O(C[6]C[5a,6]N[6]) +7CP C1R C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]N[6]O){1|C<2>,1|C<4>,2|C<3>,2|H<1>} +7CP N1X N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3){1|Cl<1>,1|C<4>,1|N<3>,1|O<1>,2|C<3>} +7CP C1B C(N[5a]C[5a,6a]C[5a,6])(H)3 +7CP C1U C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]Cl){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>} +7CP C1Q C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]Cl)(Cl){1|C<4>,1|H<1>,3|C<3>} +7CP CL1F Cl(C[6a]C[5a,6a]C[6a]) +7CP C1P C[6a](C[6a]C[5a,6a]Cl)(C[6a]C[6a]H)(Cl){1|C<3>,1|H<1>,1|N<3>} +7CP CL1E Cl(C[6a]C[6a]2) +7CP C1H C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]Cl)(H){1|Cl<1>,2|C<3>} +7CP C1I C[6a](C[5a,6a]C[5a,6a]C[5a,6])(C[6a]C[6a]H)(H){1|Cl<1>,1|C<4>,1|N<3>,2|C<3>} +7CP C1T C[5a,6a](C[5a,6]C[5a,6]C[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|Cl<1>,1|C<2>,2|C<3>,2|C<4>,2|H<1>} +7CP C1S C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6,6]CH){1|H<1>,1|N<3>,1|O<1>,2|C<3>,3|C<4>} +7CP C1V C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6,6]C[6]2N[6])(CN)(H){1|N<3>,2|C<4>,3|C<3>,5|H<1>} +7CP C1G C(C[6]C[5a,6]C[6,6]H)(N) +7CP N1C N(CC[6]) +7CP H1L H(C[6]C[6,6]C[6]H) +7CP H1LA H(C[6]C[6,6]C[6]H) +7CP H1J H(C[6]C[6]N[6]H) +7CP H1JA H(C[6]C[6]N[6]H) +7CP H1A H(CN[6]HH) +7CP H1AA H(CN[6]HH) +7CP H1AB H(CN[6]HH) +7CP H1K H(C[6]C[6]N[6]H) +7CP H1KA H(C[6]C[6]N[6]H) +7CP H1M H(C[6]C[6,6]C[6]H) +7CP H1MA H(C[6]C[6,6]C[6]H) +7CP HN1N H(N[6]C[6,6]C[6]) +7CP H1B H(CN[5a]HH) +7CP H1BA H(CN[5a]HH) +7CP H1BB H(CN[5a]HH) +7CP H1H H(C[6a]C[6a]2) +7CP H1I H(C[6a]C[5a,6a]C[6a]) +7CP H1V H(C[6]C[5a,6]C[6,6]C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7CP C1L C1J SINGLE n 1.520 0.0100 1.520 0.0100 -7CP C1L C1Y SINGLE n 1.537 0.0106 1.537 0.0106 -7CP C1J N1W SINGLE n 1.461 0.0102 1.461 0.0102 -7CP N1W C1A SINGLE n 1.469 0.0198 1.469 0.0198 -7CP N1W C1K SINGLE n 1.461 0.0102 1.461 0.0102 -7CP C1K C1M SINGLE n 1.520 0.0100 1.520 0.0100 -7CP C1M C1Y SINGLE n 1.537 0.0106 1.537 0.0106 -7CP C1Y N1N SINGLE n 1.461 0.0161 1.461 0.0161 -7CP C1Y C1V SINGLE n 1.536 0.0155 1.536 0.0155 -7CP N1N C1O SINGLE n 1.337 0.0122 1.337 0.0122 -7CP C1O O1D DOUBLE n 1.237 0.0100 1.237 0.0100 -7CP C1O C1R SINGLE n 1.451 0.0200 1.451 0.0200 -7CP C1R N1X SINGLE y 1.404 0.0200 1.404 0.0200 -7CP C1R C1S DOUBLE y 1.374 0.0116 1.374 0.0116 -7CP N1X C1B SINGLE n 1.461 0.0100 1.461 0.0100 -7CP N1X C1U SINGLE y 1.408 0.0200 1.408 0.0200 -7CP C1U C1Q DOUBLE y 1.391 0.0100 1.391 0.0100 -7CP C1U C1T SINGLE y 1.413 0.0100 1.413 0.0100 -7CP C1Q CL1F SINGLE n 1.723 0.0100 1.723 0.0100 -7CP C1Q C1P SINGLE y 1.378 0.0121 1.378 0.0121 -7CP C1P CL1E SINGLE n 1.737 0.0106 1.737 0.0106 -7CP C1P C1H DOUBLE y 1.381 0.0106 1.381 0.0106 -7CP C1H C1I SINGLE y 1.376 0.0109 1.376 0.0109 -7CP C1I C1T DOUBLE y 1.401 0.0100 1.401 0.0100 -7CP C1T C1S SINGLE y 1.433 0.0100 1.433 0.0100 -7CP C1S C1V SINGLE n 1.496 0.0100 1.496 0.0100 -7CP C1V C1G SINGLE n 1.468 0.0121 1.468 0.0121 -7CP C1G N1C TRIPLE n 1.149 0.0200 1.149 0.0200 -7CP C1L H1L SINGLE n 1.089 0.0100 0.978 0.0154 -7CP C1L H1LA SINGLE n 1.089 0.0100 0.978 0.0154 -7CP C1J H1J SINGLE n 1.089 0.0100 0.980 0.0172 -7CP C1J H1JA SINGLE n 1.089 0.0100 0.980 0.0172 -7CP C1A H1A SINGLE n 1.089 0.0100 0.975 0.0100 -7CP C1A H1AA SINGLE n 1.089 0.0100 0.975 0.0100 -7CP C1A H1AB SINGLE n 1.089 0.0100 0.975 0.0100 -7CP C1K H1K SINGLE n 1.089 0.0100 0.980 0.0172 -7CP C1K H1KA SINGLE n 1.089 0.0100 0.980 0.0172 -7CP C1M H1M SINGLE n 1.089 0.0100 0.978 0.0154 -7CP C1M H1MA SINGLE n 1.089 0.0100 0.978 0.0154 -7CP N1N HN1N SINGLE n 1.016 0.0100 0.875 0.0200 -7CP C1B H1B SINGLE n 1.089 0.0100 0.968 0.0100 -7CP C1B H1BA SINGLE n 1.089 0.0100 0.968 0.0100 -7CP C1B H1BB SINGLE n 1.089 0.0100 0.968 0.0100 -7CP C1H H1H SINGLE n 1.082 0.0130 0.939 0.0105 -7CP C1I H1I SINGLE n 1.082 0.0130 0.946 0.0118 -7CP C1V H1V SINGLE n 1.089 0.0100 0.980 0.0100 +7CP C1L C1J SINGLE n 1.517 0.0131 1.517 0.0131 +7CP C1L C1Y SINGLE n 1.544 0.0122 1.544 0.0122 +7CP C1J N1W SINGLE n 1.459 0.0200 1.459 0.0200 +7CP N1W C1A SINGLE n 1.469 0.0198 1.469 0.0198 +7CP N1W C1K SINGLE n 1.459 0.0200 1.459 0.0200 +7CP C1K C1M SINGLE n 1.517 0.0131 1.517 0.0131 +7CP C1M C1Y SINGLE n 1.544 0.0122 1.544 0.0122 +7CP C1Y N1N SINGLE n 1.459 0.0168 1.459 0.0168 +7CP C1Y C1V SINGLE n 1.546 0.0100 1.546 0.0100 +7CP N1N C1O SINGLE n 1.357 0.0100 1.357 0.0100 +7CP C1O O1D DOUBLE n 1.238 0.0100 1.238 0.0100 +7CP C1O C1R SINGLE n 1.454 0.0169 1.454 0.0169 +7CP C1R N1X SINGLE y 1.379 0.0109 1.379 0.0109 +7CP C1R C1S DOUBLE y 1.402 0.0200 1.402 0.0200 +7CP N1X C1B SINGLE n 1.458 0.0100 1.458 0.0100 +7CP N1X C1U SINGLE y 1.378 0.0104 1.378 0.0104 +7CP C1U C1Q DOUBLE y 1.390 0.0100 1.390 0.0100 +7CP C1U C1T SINGLE y 1.409 0.0100 1.409 0.0100 +7CP C1Q CL1F SINGLE n 1.724 0.0100 1.724 0.0100 +7CP C1Q C1P SINGLE y 1.393 0.0100 1.393 0.0100 +7CP C1P CL1E SINGLE n 1.738 0.0132 1.738 0.0132 +7CP C1P C1H DOUBLE y 1.381 0.0122 1.381 0.0122 +7CP C1H C1I SINGLE y 1.379 0.0120 1.379 0.0120 +7CP C1I C1T DOUBLE y 1.401 0.0100 1.401 0.0100 +7CP C1T C1S SINGLE y 1.433 0.0100 1.433 0.0100 +7CP C1S C1V SINGLE n 1.497 0.0100 1.497 0.0100 +7CP C1V C1G SINGLE n 1.469 0.0100 1.469 0.0100 +7CP C1G N1C TRIPLE n 1.140 0.0112 1.140 0.0112 +7CP C1L H1L SINGLE n 1.092 0.0100 0.979 0.0160 +7CP C1L H1LA SINGLE n 1.092 0.0100 0.979 0.0160 +7CP C1J H1J SINGLE n 1.092 0.0100 0.979 0.0167 +7CP C1J H1JA SINGLE n 1.092 0.0100 0.979 0.0167 +7CP C1A H1A SINGLE n 1.092 0.0100 0.980 0.0200 +7CP C1A H1AA SINGLE n 1.092 0.0100 0.980 0.0200 +7CP C1A H1AB SINGLE n 1.092 0.0100 0.980 0.0200 +7CP C1K H1K SINGLE n 1.092 0.0100 0.979 0.0167 +7CP C1K H1KA SINGLE n 1.092 0.0100 0.979 0.0167 +7CP C1M H1M SINGLE n 1.092 0.0100 0.979 0.0160 +7CP C1M H1MA SINGLE n 1.092 0.0100 0.979 0.0160 +7CP N1N HN1N SINGLE n 1.013 0.0120 0.871 0.0200 +7CP C1B H1B SINGLE n 1.092 0.0100 0.967 0.0104 +7CP C1B H1BA SINGLE n 1.092 0.0100 0.967 0.0104 +7CP C1B H1BB SINGLE n 1.092 0.0100 0.967 0.0104 +7CP C1H H1H SINGLE n 1.085 0.0150 0.939 0.0126 +7CP C1I H1I SINGLE n 1.085 0.0150 0.945 0.0148 +7CP C1V H1V SINGLE n 1.092 0.0100 0.968 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -127,91 +176,92 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7CP C1J C1L C1Y 112.392 2.23 -7CP C1J C1L H1L 109.411 1.50 -7CP C1J C1L H1LA 109.411 1.50 -7CP C1Y C1L H1L 108.986 1.50 -7CP C1Y C1L H1LA 108.986 1.50 -7CP H1L C1L H1LA 107.853 1.50 -7CP C1L C1J N1W 110.759 1.50 -7CP C1L C1J H1J 109.535 1.50 -7CP C1L C1J H1JA 109.535 1.50 -7CP N1W C1J H1J 109.490 1.50 -7CP N1W C1J H1JA 109.490 1.50 -7CP H1J C1J H1JA 108.082 1.50 -7CP C1J N1W C1A 110.690 1.50 -7CP C1J N1W C1K 109.128 1.50 -7CP C1A N1W C1K 110.690 1.50 -7CP N1W C1A H1A 109.526 1.50 -7CP N1W C1A H1AA 109.526 1.50 -7CP N1W C1A H1AB 109.526 1.50 -7CP H1A C1A H1AA 109.428 1.50 -7CP H1A C1A H1AB 109.428 1.50 -7CP H1AA C1A H1AB 109.428 1.50 -7CP N1W C1K C1M 110.759 1.50 -7CP N1W C1K H1K 109.490 1.50 -7CP N1W C1K H1KA 109.490 1.50 -7CP C1M C1K H1K 109.535 1.50 -7CP C1M C1K H1KA 109.535 1.50 -7CP H1K C1K H1KA 108.082 1.50 -7CP C1K C1M C1Y 112.392 2.23 -7CP C1K C1M H1M 109.411 1.50 -7CP C1K C1M H1MA 109.411 1.50 -7CP C1Y C1M H1M 108.986 1.50 -7CP C1Y C1M H1MA 108.986 1.50 -7CP H1M C1M H1MA 107.853 1.50 -7CP C1L C1Y C1M 109.649 2.11 -7CP C1L C1Y N1N 111.005 2.13 -7CP C1L C1Y C1V 112.399 2.36 -7CP C1M C1Y N1N 111.005 2.13 -7CP C1M C1Y C1V 112.399 2.36 -7CP N1N C1Y C1V 107.003 1.85 -7CP C1Y N1N C1O 123.636 3.00 -7CP C1Y N1N HN1N 118.103 2.25 -7CP C1O N1N HN1N 118.261 1.50 -7CP N1N C1O O1D 121.573 1.50 -7CP N1N C1O C1R 112.967 2.30 -7CP O1D C1O C1R 125.459 2.38 -7CP C1O C1R N1X 128.588 3.00 -7CP C1O C1R C1S 123.126 2.17 -7CP N1X C1R C1S 108.287 1.82 -7CP C1R N1X C1B 126.456 3.00 -7CP C1R N1X C1U 107.579 1.50 -7CP C1B N1X C1U 123.873 2.87 -7CP N1X C1B H1B 109.432 1.50 -7CP N1X C1B H1BA 109.432 1.50 -7CP N1X C1B H1BB 109.432 1.50 -7CP H1B C1B H1BA 109.470 1.50 -7CP H1B C1B H1BB 109.470 1.50 -7CP H1BA C1B H1BB 109.470 1.50 -7CP N1X C1U C1Q 130.437 1.50 -7CP N1X C1U C1T 108.829 1.68 -7CP C1Q C1U C1T 120.734 1.63 -7CP C1U C1Q CL1F 119.574 1.50 -7CP C1U C1Q C1P 119.351 1.50 -7CP CL1F C1Q C1P 121.075 1.50 -7CP C1Q C1P CL1E 119.930 1.50 -7CP C1Q C1P C1H 120.488 1.50 -7CP CL1E C1P C1H 119.581 1.50 -7CP C1P C1H C1I 120.619 1.50 -7CP C1P C1H H1H 120.209 1.50 -7CP C1I C1H H1H 119.172 1.50 -7CP C1H C1I C1T 119.160 1.50 -7CP C1H C1I H1I 120.767 1.50 -7CP C1T C1I H1I 120.072 1.50 -7CP C1U C1T C1I 119.647 1.50 -7CP C1U C1T C1S 106.379 1.50 -7CP C1I C1T C1S 133.975 1.50 -7CP C1R C1S C1T 106.493 1.50 -7CP C1R C1S C1V 123.247 2.35 -7CP C1T C1S C1V 130.261 1.70 -7CP C1Y C1V C1S 110.406 1.50 -7CP C1Y C1V C1G 111.459 1.84 -7CP C1Y C1V H1V 108.918 1.50 -7CP C1S C1V C1G 109.471 3.00 -7CP C1S C1V H1V 108.666 1.50 -7CP C1G C1V H1V 108.172 1.50 -7CP C1V C1G N1C 177.116 1.87 +7CP C1J C1L C1Y 113.177 1.50 +7CP C1J C1L H1L 109.234 1.50 +7CP C1J C1L H1LA 109.234 1.50 +7CP C1Y C1L H1L 109.061 1.50 +7CP C1Y C1L H1LA 109.061 1.50 +7CP H1L C1L H1LA 107.838 1.50 +7CP C1L C1J N1W 111.199 1.50 +7CP C1L C1J H1J 109.663 1.50 +7CP C1L C1J H1JA 109.663 1.50 +7CP N1W C1J H1J 109.452 1.50 +7CP N1W C1J H1JA 109.452 1.50 +7CP H1J C1J H1JA 108.084 1.50 +7CP C1J N1W C1A 110.572 1.91 +7CP C1J N1W C1K 109.264 1.69 +7CP C1A N1W C1K 110.572 1.91 +7CP N1W C1A H1A 109.514 1.50 +7CP N1W C1A H1AA 109.514 1.50 +7CP N1W C1A H1AB 109.514 1.50 +7CP H1A C1A H1AA 109.444 1.72 +7CP H1A C1A H1AB 109.444 1.72 +7CP H1AA C1A H1AB 109.444 1.72 +7CP N1W C1K C1M 111.199 1.50 +7CP N1W C1K H1K 109.452 1.50 +7CP N1W C1K H1KA 109.452 1.50 +7CP C1M C1K H1K 109.663 1.50 +7CP C1M C1K H1KA 109.663 1.50 +7CP H1K C1K H1KA 108.084 1.50 +7CP C1K C1M C1Y 113.177 1.50 +7CP C1K C1M H1M 109.234 1.50 +7CP C1K C1M H1MA 109.234 1.50 +7CP C1Y C1M H1M 109.061 1.50 +7CP C1Y C1M H1MA 109.061 1.50 +7CP H1M C1M H1MA 107.838 1.50 +7CP C1L C1Y C1M 107.815 1.50 +7CP C1L C1Y N1N 110.981 3.00 +7CP C1L C1Y C1V 111.430 1.50 +7CP C1M C1Y N1N 110.981 3.00 +7CP C1M C1Y C1V 111.430 1.50 +7CP N1N C1Y C1V 107.103 3.00 +7CP C1Y N1N C1O 123.829 3.00 +7CP C1Y N1N HN1N 118.456 3.00 +7CP C1O N1N HN1N 117.715 3.00 +7CP N1N C1O O1D 121.088 1.50 +7CP N1N C1O C1R 114.209 1.50 +7CP O1D C1O C1R 124.703 3.00 +7CP C1O C1R N1X 127.711 3.00 +7CP C1O C1R C1S 123.173 1.50 +7CP N1X C1R C1S 109.117 1.50 +7CP C1R N1X C1B 127.079 1.50 +7CP C1R N1X C1U 108.050 1.50 +7CP C1B N1X C1U 124.871 1.63 +7CP N1X C1B H1B 109.471 1.50 +7CP N1X C1B H1BA 109.471 1.50 +7CP N1X C1B H1BB 109.471 1.50 +7CP H1B C1B H1BA 109.439 1.50 +7CP H1B C1B H1BB 109.439 1.50 +7CP H1BA C1B H1BB 109.439 1.50 +7CP N1X C1U C1Q 130.784 2.10 +7CP N1X C1U C1T 108.496 1.50 +7CP C1Q C1U C1T 120.719 2.50 +7CP C1U C1Q CL1F 119.560 1.52 +7CP C1U C1Q C1P 119.395 1.50 +7CP CL1F C1Q C1P 121.046 1.50 +7CP C1Q C1P CL1E 119.942 1.50 +7CP C1Q C1P C1H 120.476 1.50 +7CP CL1E C1P C1H 119.582 1.50 +7CP C1P C1H C1I 120.609 1.50 +7CP C1P C1H H1H 120.201 1.50 +7CP C1I C1H H1H 119.190 1.50 +7CP C1H C1I C1T 119.083 1.50 +7CP C1H C1I H1I 120.731 1.50 +7CP C1T C1I H1I 120.186 1.50 +7CP C1U C1T C1I 119.718 1.50 +7CP C1U C1T C1S 107.142 1.50 +7CP C1I C1T C1S 133.140 1.50 +7CP C1R C1S C1T 107.195 1.50 +7CP C1R C1S C1V 123.564 3.00 +7CP C1T C1S C1V 129.241 3.00 +7CP C1Y C1V C1S 110.192 2.42 +7CP C1Y C1V C1G 110.654 3.00 +7CP C1Y C1V H1V 107.301 1.50 +7CP C1S C1V C1G 110.245 3.00 +7CP C1S C1V H1V 108.875 1.50 +7CP C1G C1V H1V 107.178 3.00 +7CP C1V C1G N1C 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -222,29 +272,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7CP sp3_sp3_1 N1W C1J C1L C1Y 60.000 10.0 3 -7CP sp3_sp3_40 C1J C1L C1Y C1M 180.000 10.0 3 -7CP const_28 C1O C1R N1X C1B 0.000 10.0 2 -7CP const_22 C1O C1R C1S C1T 180.000 10.0 2 -7CP sp2_sp3_13 C1R N1X C1B H1B 150.000 10.0 6 -7CP const_32 C1Q C1U N1X C1B 0.000 10.0 2 -7CP const_sp2_sp2_4 CL1F C1Q C1U N1X 0.000 5.0 2 -7CP const_34 C1I C1T C1U N1X 180.000 10.0 2 -7CP const_sp2_sp2_8 CL1E C1P C1Q CL1F 0.000 5.0 2 -7CP const_10 C1I C1H C1P CL1E 180.000 10.0 2 -7CP const_13 C1P C1H C1I C1T 0.000 10.0 2 -7CP const_17 C1H C1I C1T C1U 0.000 10.0 2 -7CP sp3_sp3_11 C1L C1J N1W C1A 60.000 10.0 3 -7CP const_37 C1R C1S C1T C1U 0.000 10.0 2 -7CP sp2_sp3_8 C1R C1S C1V C1G 120.000 10.0 6 -7CP sp3_sp3_50 H1A C1A N1W C1J -60.000 10.0 3 -7CP sp3_sp3_17 C1M C1K N1W C1A 180.000 10.0 3 -7CP sp3_sp3_22 N1W C1K C1M C1Y -60.000 10.0 3 -7CP sp3_sp3_31 C1K C1M C1Y C1L 60.000 10.0 3 -7CP sp3_sp3_59 C1G C1V C1Y C1L 180.000 10.0 3 -7CP sp2_sp3_3 C1O N1N C1Y C1L -120.000 10.0 6 -7CP sp2_sp2_3 O1D C1O N1N C1Y 180.000 5.0 2 -7CP sp2_sp2_8 O1D C1O C1R N1X 0.000 5.0 2 +7CP sp3_sp3_1 N1W C1J C1L C1Y 60.000 10.0 3 +7CP sp3_sp3_2 C1J C1L C1Y C1M 180.000 10.0 3 +7CP const_0 C1O C1R N1X C1B 0.000 0.0 1 +7CP const_1 C1O C1R C1S C1T 180.000 0.0 1 +7CP sp2_sp3_1 C1R N1X C1B H1B 150.000 20.0 6 +7CP const_2 C1Q C1U N1X C1B 0.000 0.0 1 +7CP const_3 CL1F C1Q C1U N1X 0.000 0.0 1 +7CP const_4 C1I C1T C1U N1X 180.000 0.0 1 +7CP const_5 CL1E C1P C1Q CL1F 0.000 0.0 1 +7CP const_6 C1I C1H C1P CL1E 180.000 0.0 1 +7CP const_7 C1P C1H C1I C1T 0.000 0.0 1 +7CP const_8 C1H C1I C1T C1U 0.000 0.0 1 +7CP sp3_sp3_3 C1L C1J N1W C1A 60.000 10.0 3 +7CP const_9 C1R C1S C1T C1U 0.000 0.0 1 +7CP sp2_sp3_2 C1R C1S C1V C1G 120.000 20.0 6 +7CP sp3_sp3_4 H1A C1A N1W C1J -60.000 10.0 3 +7CP sp3_sp3_5 C1M C1K N1W C1A 180.000 10.0 3 +7CP sp3_sp3_6 N1W C1K C1M C1Y -60.000 10.0 3 +7CP sp3_sp3_7 C1K C1M C1Y C1L 60.000 10.0 3 +7CP sp3_sp3_8 C1G C1V C1Y C1L 180.000 10.0 3 +7CP sp2_sp3_3 C1O N1N C1Y C1L -120.000 20.0 6 +7CP sp2_sp2_1 O1D C1O N1N C1Y 180.000 5.0 1 +7CP sp2_sp2_2 O1D C1O C1R N1X 0.000 5.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -253,57 +304,95 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -7CP chir_1 N1W C1J C1K C1A both -7CP chir_2 C1Y N1N C1V C1L both -7CP chir_3 C1V C1G C1Y C1S negative +7CP chir_1 C1V C1G C1Y C1S negative +7CP chir_2 N1W C1J C1K C1A both +7CP chir_3 C1Y N1N C1V C1L both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -7CP plan-1 C1B 0.020 -7CP plan-1 C1H 0.020 -7CP plan-1 C1I 0.020 -7CP plan-1 C1O 0.020 -7CP plan-1 C1P 0.020 -7CP plan-1 C1Q 0.020 -7CP plan-1 C1R 0.020 -7CP plan-1 C1S 0.020 -7CP plan-1 C1T 0.020 -7CP plan-1 C1U 0.020 -7CP plan-1 C1V 0.020 -7CP plan-1 CL1E 0.020 -7CP plan-1 CL1F 0.020 -7CP plan-1 H1H 0.020 -7CP plan-1 H1I 0.020 -7CP plan-1 N1X 0.020 -7CP plan-2 C1O 0.020 -7CP plan-2 C1Y 0.020 -7CP plan-2 HN1N 0.020 -7CP plan-2 N1N 0.020 -7CP plan-3 C1O 0.020 -7CP plan-3 C1R 0.020 -7CP plan-3 N1N 0.020 -7CP plan-3 O1D 0.020 +7CP plan-1 C1B 0.020 +7CP plan-1 C1I 0.020 +7CP plan-1 C1O 0.020 +7CP plan-1 C1Q 0.020 +7CP plan-1 C1R 0.020 +7CP plan-1 C1S 0.020 +7CP plan-1 C1T 0.020 +7CP plan-1 C1U 0.020 +7CP plan-1 C1V 0.020 +7CP plan-1 N1X 0.020 +7CP plan-2 C1H 0.020 +7CP plan-2 C1I 0.020 +7CP plan-2 C1P 0.020 +7CP plan-2 C1Q 0.020 +7CP plan-2 C1S 0.020 +7CP plan-2 C1T 0.020 +7CP plan-2 C1U 0.020 +7CP plan-2 CL1E 0.020 +7CP plan-2 CL1F 0.020 +7CP plan-2 H1H 0.020 +7CP plan-2 H1I 0.020 +7CP plan-2 N1X 0.020 +7CP plan-3 C1O 0.020 +7CP plan-3 C1Y 0.020 +7CP plan-3 HN1N 0.020 +7CP plan-3 N1N 0.020 +7CP plan-4 C1O 0.020 +7CP plan-4 C1R 0.020 +7CP plan-4 N1N 0.020 +7CP plan-4 O1D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7CP ring-1 C1L NO +7CP ring-1 C1J NO +7CP ring-1 N1W NO +7CP ring-1 C1K NO +7CP ring-1 C1M NO +7CP ring-1 C1Y NO +7CP ring-2 C1R YES +7CP ring-2 N1X YES +7CP ring-2 C1U YES +7CP ring-2 C1T YES +7CP ring-2 C1S YES +7CP ring-3 C1Y NO +7CP ring-3 N1N NO +7CP ring-3 C1O NO +7CP ring-3 C1R NO +7CP ring-3 C1S NO +7CP ring-3 C1V NO +7CP ring-4 C1U YES +7CP ring-4 C1Q YES +7CP ring-4 C1P YES +7CP ring-4 C1H YES +7CP ring-4 C1I YES +7CP ring-4 C1T YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -7CP SMILES ACDLabs 10.04 N#CC4c1c(n(c2c1ccc(Cl)c2Cl)C)C(=O)NC34CCN(C)CC3 -7CP SMILES_CANONICAL CACTVS 3.341 CN1CCC2(CC1)NC(=O)c3n(C)c4c(Cl)c(Cl)ccc4c3[C@H]2C#N -7CP SMILES CACTVS 3.341 CN1CCC2(CC1)NC(=O)c3n(C)c4c(Cl)c(Cl)ccc4c3[CH]2C#N -7CP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1c2c(ccc(c2Cl)Cl)c3c1C(=O)NC4([C@@H]3C#N)CCN(CC4)C -7CP SMILES "OpenEye OEToolkits" 1.5.0 Cn1c2c(ccc(c2Cl)Cl)c3c1C(=O)NC4(C3C#N)CCN(CC4)C -7CP InChI InChI 1.03 InChI=1S/C18H18Cl2N4O/c1-23-7-5-18(6-8-23)11(9-21)13-10-3-4-12(19)14(20)15(10)24(2)16(13)17(25)22-18/h3-4,11H,5-8H2,1-2H3,(H,22,25)/t11-/m1/s1 -7CP InChIKey InChI 1.03 XGUIMGJMQKZRGM-LLVKDONJSA-N +7CP SMILES ACDLabs 10.04 "N#CC4c1c(n(c2c1ccc(Cl)c2Cl)C)C(=O)NC34CCN(C)CC3" +7CP SMILES_CANONICAL CACTVS 3.341 "CN1CCC2(CC1)NC(=O)c3n(C)c4c(Cl)c(Cl)ccc4c3[C@H]2C#N" +7CP SMILES CACTVS 3.341 "CN1CCC2(CC1)NC(=O)c3n(C)c4c(Cl)c(Cl)ccc4c3[CH]2C#N" +7CP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cn1c2c(ccc(c2Cl)Cl)c3c1C(=O)NC4([C@@H]3C#N)CCN(CC4)C" +7CP SMILES "OpenEye OEToolkits" 1.5.0 "Cn1c2c(ccc(c2Cl)Cl)c3c1C(=O)NC4(C3C#N)CCN(CC4)C" +7CP InChI InChI 1.03 "InChI=1S/C18H18Cl2N4O/c1-23-7-5-18(6-8-23)11(9-21)13-10-3-4-12(19)14(20)15(10)24(2)16(13)17(25)22-18/h3-4,11H,5-8H2,1-2H3,(H,22,25)/t11-/m1/s1" +7CP InChIKey InChI 1.03 XGUIMGJMQKZRGM-LLVKDONJSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7CP acedrg 243 "dictionary generator" -7CP acedrg_database 11 "data source" -7CP rdkit 2017.03.2 "Chemoinformatics tool" -7CP refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7CP acedrg 326 "dictionary generator" +7CP acedrg_database 12 "data source" +7CP rdkit 2023.03.3 "Chemoinformatics tool" +7CP servalcat 0.4.120 'optimization tool' diff --git a/7/7DQ.cif b/7/7DQ.cif index b94f7af1b..89adbbb10 100644 --- a/7/7DQ.cif +++ b/7/7DQ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,129 +7,185 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -7DQ 7DQ 6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridazine-3-carbonitrile NON-POLYMER 49 26 . -# +7DQ 7DQ "6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridazine-3-carbonitrile" NON-POLYMER 49 26 . + data_comp_7DQ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7DQ C17 C CR6 0 -35.246 -6.359 -17.345 -7DQ C20 C CR16 0 -34.536 -7.529 -17.583 -7DQ C21 C CR16 0 -34.240 -8.358 -16.511 -7DQ C22 C CH2 0 -33.084 -9.010 -13.620 -7DQ C26 C CR16 0 -32.374 -11.947 -6.958 -7DQ C01 C CH3 0 -30.634 -14.460 -5.030 -7DQ C02 C CH1 0 -32.007 -13.860 -5.324 -7DQ C03 C CH3 0 -33.099 -14.895 -5.064 -7DQ C04 C CR6 0 -32.088 -13.292 -6.732 -7DQ C05 C CR16 0 -31.877 -14.106 -7.844 -7DQ C06 C CR16 0 -31.950 -13.593 -9.131 -7DQ C07 C CR6 0 -32.235 -12.250 -9.354 -7DQ C08 C CH2 0 -32.315 -11.694 -10.751 -7DQ C09 C C 0 -33.725 -11.638 -11.328 -7DQ C11 C CH2 0 -35.257 -10.796 -13.097 -7DQ C12 C CH2 0 -35.488 -9.309 -13.287 -7DQ C14 C CR6 0 -34.679 -7.965 -15.218 -7DQ C18 C CSP 0 -35.583 -5.456 -18.427 -7DQ C23 C CH2 0 -32.894 -10.502 -13.433 -7DQ C25 C CR16 0 -32.446 -11.437 -8.246 -7DQ N10 N NR6 0 -33.923 -11.035 -12.532 -7DQ N13 N NR6 0 -34.431 -8.720 -14.106 -7DQ N15 N NRD6 0 -35.362 -6.824 -15.038 -7DQ N16 N NRD6 0 -35.649 -6.013 -16.106 -7DQ N19 N NSP 0 -35.826 -4.769 -19.316 -7DQ O24 O O 0 -34.650 -12.157 -10.700 -7DQ H1 H H 0 -34.259 -7.762 -18.457 -7DQ H2 H H 0 -33.758 -9.160 -16.647 -7DQ H3 H H 0 -32.942 -8.552 -12.764 -7DQ H4 H H 0 -32.422 -8.673 -14.261 -7DQ H5 H H 0 -32.521 -11.375 -6.225 -7DQ H6 H H 0 -29.941 -13.820 -5.271 -7DQ H7 H H 0 -30.517 -15.274 -5.548 -7DQ H8 H H 0 -30.566 -14.667 -4.082 -7DQ H9 H H 0 -32.148 -13.108 -4.688 -7DQ H10 H H 0 -33.959 -14.539 -5.350 -7DQ H11 H H 0 -33.134 -15.099 -4.113 -7DQ H12 H H 0 -32.903 -15.707 -5.562 -7DQ H13 H H 0 -31.682 -15.019 -7.718 -7DQ H14 H H 0 -31.803 -14.163 -9.867 -7DQ H15 H H 0 -31.758 -12.240 -11.335 -7DQ H16 H H 0 -31.942 -10.793 -10.744 -7DQ H17 H H 0 -35.326 -11.247 -13.962 -7DQ H18 H H 0 -35.949 -11.158 -12.511 -7DQ H19 H H 0 -35.505 -8.867 -12.412 -7DQ H20 H H 0 -36.358 -9.166 -13.719 -7DQ H21 H H 0 -32.965 -10.947 -14.301 -7DQ H22 H H 0 -32.002 -10.674 -13.080 -7DQ H23 H H 0 -32.642 -10.524 -8.374 +7DQ C17 C1 C CR6 0 -35.796 -7.764 -17.961 +7DQ C20 C2 C CR16 0 -34.440 -8.036 -17.833 +7DQ C21 C3 C CR16 0 -33.929 -8.263 -16.571 +7DQ C22 C4 C CH2 0 -33.058 -8.405 -13.630 +7DQ C26 C5 C CR16 0 -31.772 -12.247 -6.599 +7DQ C01 C6 C CH3 0 -30.925 -15.691 -5.896 +7DQ C02 C7 C CH1 0 -32.024 -14.627 -5.736 +7DQ C03 C8 C CH3 0 -33.402 -15.271 -5.513 +7DQ C04 C9 C CR6 0 -32.026 -13.589 -6.866 +7DQ C05 C10 C CR16 0 -32.278 -13.936 -8.193 +7DQ C06 C11 C CR16 0 -32.276 -12.986 -9.198 +7DQ C07 C12 C CR6 0 -32.024 -11.651 -8.925 +7DQ C08 C13 C CH2 0 -32.019 -10.626 -10.032 +7DQ C09 C14 C C 0 -33.412 -10.212 -10.502 +7DQ C11 C15 C CH2 0 -35.057 -10.002 -12.325 +7DQ C12 C16 C CH2 0 -35.409 -8.711 -13.049 +7DQ C14 C17 C CR6 0 -34.826 -8.236 -15.460 +7DQ C18 C18 C CSP 0 -36.385 -7.511 -19.264 +7DQ C23 C19 C CH2 0 -32.713 -9.704 -12.921 +7DQ C25 C20 C CR16 0 -31.770 -11.299 -7.607 +7DQ N10 N1 N NH0 0 -33.667 -9.967 -11.820 +7DQ N13 N2 N NH0 0 -34.444 -8.432 -14.124 +7DQ N15 N3 N N20 0 -36.123 -7.945 -15.672 +7DQ N16 N4 N N20 0 -36.602 -7.726 -16.902 +7DQ N19 N5 N NSP 0 -36.849 -7.312 -20.290 +7DQ O24 O1 O O 0 -34.275 -10.044 -9.638 +7DQ H1 H1 H H 0 -33.875 -8.062 -18.588 +7DQ H2 H2 H H 0 -33.015 -8.459 -16.472 +7DQ H3 H3 H H 0 -32.950 -7.656 -13.002 +7DQ H4 H4 H H 0 -32.428 -8.266 -14.367 +7DQ H5 H5 H H 0 -31.597 -11.977 -5.711 +7DQ H6 H6 H H 0 -30.876 -16.238 -5.092 +7DQ H7 H7 H H 0 -30.069 -15.252 -6.037 +7DQ H8 H8 H H 0 -31.124 -16.258 -6.661 +7DQ H9 H9 H H 0 -31.810 -14.127 -4.904 +7DQ H10 H10 H H 0 -34.071 -14.574 -5.415 +7DQ H11 H11 H H 0 -33.384 -15.815 -4.706 +7DQ H12 H12 H H 0 -33.631 -15.831 -6.275 +7DQ H13 H13 H H 0 -32.455 -14.837 -8.411 +7DQ H14 H14 H H 0 -32.450 -13.251 -10.087 +7DQ H15 H15 H H 0 -31.541 -9.828 -9.728 +7DQ H16 H16 H H 0 -31.517 -11.000 -10.782 +7DQ H17 H17 H H 0 -35.162 -10.752 -12.938 +7DQ H18 H18 H H 0 -35.682 -10.132 -11.592 +7DQ H19 H19 H H 0 -36.315 -8.792 -13.416 +7DQ H20 H20 H H 0 -35.410 -7.966 -12.407 +7DQ H21 H21 H H 0 -31.809 -9.637 -12.579 +7DQ H22 H22 H H 0 -32.738 -10.440 -13.560 +7DQ H23 H23 H H 0 -31.594 -10.396 -7.395 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7DQ C17 C[6a](C[6a]C[6a]H)(N[6a]N[6a])(CN){1|C<3>,1|H<1>} +7DQ C20 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|N<2>,1|N<3>} +7DQ C21 C[6a](C[6a]N[6a]N[6])(C[6a]C[6a]H)(H){1|C<2>,1|N<2>,2|C<4>} +7DQ C22 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>} +7DQ C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +7DQ C01 C(CC[6a]CH)(H)3 +7DQ C02 C(C[6a]C[6a]2)(CH3)2(H) +7DQ C03 C(CC[6a]CH)(H)3 +7DQ C04 C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>} +7DQ C05 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +7DQ C06 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +7DQ C07 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +7DQ C08 C(C[6a]C[6a]2)(CN[6]O)(H)2 +7DQ C09 C(N[6]C[6]2)(CC[6a]HH)(O) +7DQ C11 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +7DQ C12 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>} +7DQ C14 C[6a](C[6a]C[6a]H)(N[6a]N[6a])(N[6]C[6]2){1|C<3>,2|C<4>,5|H<1>} +7DQ C18 C(C[6a]C[6a]N[6a])(N) +7DQ C23 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +7DQ C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +7DQ N10 N[6](C[6]C[6]HH)2(CCO){1|N<3>,4|H<1>} +7DQ N13 N[6](C[6a]C[6a]N[6a])(C[6]C[6]HH)2{1|C<3>,1|N<2>,1|N<3>,5|H<1>} +7DQ N15 N[6a](C[6a]C[6a]N[6])(N[6a]C[6a]){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +7DQ N16 N[6a](C[6a]C[6a]C)(N[6a]C[6a]){1|C<3>,1|H<1>,1|N<3>} +7DQ N19 N(CC[6a]) +7DQ O24 O(CN[6]C) +7DQ H1 H(C[6a]C[6a]2) +7DQ H2 H(C[6a]C[6a]2) +7DQ H3 H(C[6]C[6]N[6]H) +7DQ H4 H(C[6]C[6]N[6]H) +7DQ H5 H(C[6a]C[6a]2) +7DQ H6 H(CCHH) +7DQ H7 H(CCHH) +7DQ H8 H(CCHH) +7DQ H9 H(CC[6a]CC) +7DQ H10 H(CCHH) +7DQ H11 H(CCHH) +7DQ H12 H(CCHH) +7DQ H13 H(C[6a]C[6a]2) +7DQ H14 H(C[6a]C[6a]2) +7DQ H15 H(CC[6a]CH) +7DQ H16 H(CC[6a]CH) +7DQ H17 H(C[6]C[6]N[6]H) +7DQ H18 H(C[6]C[6]N[6]H) +7DQ H19 H(C[6]C[6]N[6]H) +7DQ H20 H(C[6]C[6]N[6]H) +7DQ H21 H(C[6]C[6]N[6]H) +7DQ H22 H(C[6]C[6]N[6]H) +7DQ H23 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7DQ C18 N19 TRIPLE n 1.149 0.0200 1.149 0.0200 -7DQ C17 C18 SINGLE n 1.449 0.0100 1.449 0.0100 -7DQ C17 C20 DOUBLE y 1.386 0.0100 1.386 0.0100 -7DQ C17 N16 SINGLE y 1.335 0.0167 1.335 0.0167 -7DQ C20 C21 SINGLE y 1.385 0.0105 1.385 0.0105 -7DQ N15 N16 DOUBLE y 1.350 0.0200 1.350 0.0200 -7DQ C21 C14 DOUBLE y 1.419 0.0100 1.419 0.0100 -7DQ C14 N15 SINGLE y 1.339 0.0100 1.339 0.0100 -7DQ C14 N13 SINGLE n 1.364 0.0160 1.364 0.0160 -7DQ C22 N13 SINGLE n 1.458 0.0100 1.458 0.0100 -7DQ C12 N13 SINGLE n 1.458 0.0100 1.458 0.0100 -7DQ C22 C23 SINGLE n 1.514 0.0100 1.514 0.0100 -7DQ C11 C12 SINGLE n 1.514 0.0100 1.514 0.0100 -7DQ C23 N10 SINGLE n 1.462 0.0100 1.462 0.0100 -7DQ C11 N10 SINGLE n 1.462 0.0100 1.462 0.0100 -7DQ C09 N10 SINGLE n 1.351 0.0100 1.351 0.0100 -7DQ C08 C09 SINGLE n 1.520 0.0100 1.520 0.0100 -7DQ C09 O24 DOUBLE n 1.231 0.0100 1.231 0.0100 -7DQ C07 C08 SINGLE n 1.504 0.0100 1.504 0.0100 -7DQ C06 C07 DOUBLE y 1.387 0.0100 1.387 0.0100 -7DQ C05 C06 SINGLE y 1.384 0.0100 1.384 0.0100 -7DQ C07 C25 SINGLE y 1.387 0.0100 1.387 0.0100 -7DQ C04 C05 DOUBLE y 1.390 0.0100 1.390 0.0100 -7DQ C26 C25 DOUBLE y 1.384 0.0100 1.384 0.0100 -7DQ C26 C04 SINGLE y 1.390 0.0100 1.390 0.0100 -7DQ C02 C04 SINGLE n 1.520 0.0100 1.520 0.0100 -7DQ C01 C02 SINGLE n 1.527 0.0115 1.527 0.0115 -7DQ C02 C03 SINGLE n 1.527 0.0115 1.527 0.0115 -7DQ C20 H1 SINGLE n 1.082 0.0130 0.946 0.0200 -7DQ C21 H2 SINGLE n 1.082 0.0130 0.945 0.0127 -7DQ C22 H3 SINGLE n 1.089 0.0100 0.981 0.0152 -7DQ C22 H4 SINGLE n 1.089 0.0100 0.981 0.0152 -7DQ C26 H5 SINGLE n 1.082 0.0130 0.942 0.0167 -7DQ C01 H6 SINGLE n 1.089 0.0100 0.973 0.0141 -7DQ C01 H7 SINGLE n 1.089 0.0100 0.973 0.0141 -7DQ C01 H8 SINGLE n 1.089 0.0100 0.973 0.0141 -7DQ C02 H9 SINGLE n 1.089 0.0100 0.994 0.0142 -7DQ C03 H10 SINGLE n 1.089 0.0100 0.973 0.0141 -7DQ C03 H11 SINGLE n 1.089 0.0100 0.973 0.0141 -7DQ C03 H12 SINGLE n 1.089 0.0100 0.973 0.0141 -7DQ C05 H13 SINGLE n 1.082 0.0130 0.942 0.0167 -7DQ C06 H14 SINGLE n 1.082 0.0130 0.942 0.0167 -7DQ C08 H15 SINGLE n 1.089 0.0100 0.975 0.0100 -7DQ C08 H16 SINGLE n 1.089 0.0100 0.975 0.0100 -7DQ C11 H17 SINGLE n 1.089 0.0100 0.978 0.0161 -7DQ C11 H18 SINGLE n 1.089 0.0100 0.978 0.0161 -7DQ C12 H19 SINGLE n 1.089 0.0100 0.981 0.0152 -7DQ C12 H20 SINGLE n 1.089 0.0100 0.981 0.0152 -7DQ C23 H21 SINGLE n 1.089 0.0100 0.978 0.0161 -7DQ C23 H22 SINGLE n 1.089 0.0100 0.978 0.0161 -7DQ C25 H23 SINGLE n 1.082 0.0130 0.942 0.0167 +7DQ C18 N19 TRIPLE n 1.143 0.0100 1.143 0.0100 +7DQ C17 C18 SINGLE n 1.453 0.0100 1.453 0.0100 +7DQ C17 C20 DOUBLE y 1.391 0.0111 1.391 0.0111 +7DQ C17 N16 SINGLE y 1.332 0.0100 1.332 0.0100 +7DQ C20 C21 SINGLE y 1.382 0.0100 1.382 0.0100 +7DQ N15 N16 DOUBLE y 1.335 0.0161 1.335 0.0161 +7DQ C21 C14 DOUBLE y 1.420 0.0100 1.420 0.0100 +7DQ C14 N15 SINGLE y 1.341 0.0100 1.341 0.0100 +7DQ C14 N13 SINGLE n 1.384 0.0100 1.384 0.0100 +7DQ C22 N13 SINGLE n 1.457 0.0100 1.457 0.0100 +7DQ C12 N13 SINGLE n 1.457 0.0100 1.457 0.0100 +7DQ C22 C23 SINGLE n 1.516 0.0100 1.516 0.0100 +7DQ C11 C12 SINGLE n 1.516 0.0100 1.516 0.0100 +7DQ C23 N10 SINGLE n 1.465 0.0103 1.465 0.0103 +7DQ C11 N10 SINGLE n 1.465 0.0103 1.465 0.0103 +7DQ C09 N10 SINGLE n 1.345 0.0100 1.345 0.0100 +7DQ C08 C09 SINGLE n 1.519 0.0100 1.519 0.0100 +7DQ C09 O24 DOUBLE n 1.230 0.0100 1.230 0.0100 +7DQ C07 C08 SINGLE n 1.506 0.0100 1.506 0.0100 +7DQ C06 C07 DOUBLE y 1.387 0.0116 1.387 0.0116 +7DQ C05 C06 SINGLE y 1.384 0.0132 1.384 0.0132 +7DQ C07 C25 SINGLE y 1.387 0.0116 1.387 0.0116 +7DQ C04 C05 DOUBLE y 1.387 0.0120 1.387 0.0120 +7DQ C26 C25 DOUBLE y 1.384 0.0132 1.384 0.0132 +7DQ C26 C04 SINGLE y 1.387 0.0120 1.387 0.0120 +7DQ C02 C04 SINGLE n 1.523 0.0118 1.523 0.0118 +7DQ C01 C02 SINGLE n 1.526 0.0144 1.526 0.0144 +7DQ C02 C03 SINGLE n 1.526 0.0144 1.526 0.0144 +7DQ C20 H1 SINGLE n 1.085 0.0150 0.943 0.0186 +7DQ C21 H2 SINGLE n 1.085 0.0150 0.944 0.0200 +7DQ C22 H3 SINGLE n 1.092 0.0100 0.983 0.0137 +7DQ C22 H4 SINGLE n 1.092 0.0100 0.983 0.0137 +7DQ C26 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +7DQ C01 H6 SINGLE n 1.092 0.0100 0.972 0.0148 +7DQ C01 H7 SINGLE n 1.092 0.0100 0.972 0.0148 +7DQ C01 H8 SINGLE n 1.092 0.0100 0.972 0.0148 +7DQ C02 H9 SINGLE n 1.092 0.0100 0.993 0.0145 +7DQ C03 H10 SINGLE n 1.092 0.0100 0.972 0.0148 +7DQ C03 H11 SINGLE n 1.092 0.0100 0.972 0.0148 +7DQ C03 H12 SINGLE n 1.092 0.0100 0.972 0.0148 +7DQ C05 H13 SINGLE n 1.085 0.0150 0.944 0.0143 +7DQ C06 H14 SINGLE n 1.085 0.0150 0.944 0.0143 +7DQ C08 H15 SINGLE n 1.092 0.0100 0.978 0.0100 +7DQ C08 H16 SINGLE n 1.092 0.0100 0.978 0.0100 +7DQ C11 H17 SINGLE n 1.092 0.0100 0.973 0.0175 +7DQ C11 H18 SINGLE n 1.092 0.0100 0.973 0.0175 +7DQ C12 H19 SINGLE n 1.092 0.0100 0.983 0.0137 +7DQ C12 H20 SINGLE n 1.092 0.0100 0.983 0.0137 +7DQ C23 H21 SINGLE n 1.092 0.0100 0.973 0.0175 +7DQ C23 H22 SINGLE n 1.092 0.0100 0.973 0.0175 +7DQ C25 H23 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -138,96 +193,97 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7DQ C18 C17 C20 121.067 1.50 -7DQ C18 C17 N16 117.184 1.50 -7DQ C20 C17 N16 121.749 1.50 -7DQ C17 C20 C21 119.081 1.50 -7DQ C17 C20 H1 120.838 1.50 -7DQ C21 C20 H1 120.081 1.50 -7DQ C20 C21 C14 118.770 1.50 -7DQ C20 C21 H2 120.014 1.50 -7DQ C14 C21 H2 121.216 1.50 -7DQ N13 C22 C23 110.457 1.50 -7DQ N13 C22 H3 109.309 1.50 -7DQ N13 C22 H4 109.309 1.50 -7DQ C23 C22 H3 109.514 1.50 -7DQ C23 C22 H4 109.514 1.50 -7DQ H3 C22 H4 108.196 1.50 -7DQ C25 C26 C04 121.106 1.50 -7DQ C25 C26 H5 119.528 1.50 -7DQ C04 C26 H5 119.366 1.50 -7DQ C02 C01 H6 109.530 1.50 -7DQ C02 C01 H7 109.530 1.50 -7DQ C02 C01 H8 109.530 1.50 -7DQ H6 C01 H7 109.411 1.50 -7DQ H6 C01 H8 109.411 1.50 -7DQ H7 C01 H8 109.411 1.50 -7DQ C04 C02 C01 111.943 1.70 -7DQ C04 C02 C03 111.943 1.70 -7DQ C04 C02 H9 107.079 2.04 -7DQ C01 C02 C03 110.194 1.50 -7DQ C01 C02 H9 107.649 1.50 -7DQ C03 C02 H9 107.649 1.50 -7DQ C02 C03 H10 109.530 1.50 -7DQ C02 C03 H11 109.530 1.50 -7DQ C02 C03 H12 109.530 1.50 -7DQ H10 C03 H11 109.411 1.50 -7DQ H10 C03 H12 109.411 1.50 -7DQ H11 C03 H12 109.411 1.50 -7DQ C05 C04 C26 117.909 1.50 -7DQ C05 C04 C02 121.046 1.50 -7DQ C26 C04 C02 121.046 1.50 -7DQ C06 C05 C04 121.106 1.50 -7DQ C06 C05 H13 119.528 1.50 -7DQ C04 C05 H13 119.366 1.50 -7DQ C07 C06 C05 121.021 1.50 -7DQ C07 C06 H14 119.415 1.50 -7DQ C05 C06 H14 119.564 1.50 -7DQ C08 C07 C06 121.082 1.50 -7DQ C08 C07 C25 121.082 1.50 -7DQ C06 C07 C25 117.836 1.50 -7DQ C09 C08 C07 113.604 1.50 -7DQ C09 C08 H15 108.875 1.50 -7DQ C09 C08 H16 108.875 1.50 -7DQ C07 C08 H15 108.838 1.50 -7DQ C07 C08 H16 108.838 1.50 -7DQ H15 C08 H16 107.743 1.50 -7DQ N10 C09 C08 117.823 1.50 -7DQ N10 C09 O24 122.030 1.50 -7DQ C08 C09 O24 120.148 1.50 -7DQ C12 C11 N10 110.365 1.50 -7DQ C12 C11 H17 109.482 1.50 -7DQ C12 C11 H18 109.482 1.50 -7DQ N10 C11 H17 109.471 1.50 -7DQ N10 C11 H18 109.471 1.50 -7DQ H17 C11 H18 108.187 1.50 -7DQ N13 C12 C11 110.457 1.50 -7DQ N13 C12 H19 109.309 1.50 -7DQ N13 C12 H20 109.309 1.50 -7DQ C11 C12 H19 109.514 1.50 -7DQ C11 C12 H20 109.514 1.50 -7DQ H19 C12 H20 108.196 1.50 -7DQ C21 C14 N15 121.501 1.50 -7DQ C21 C14 N13 121.865 1.50 -7DQ N15 C14 N13 116.634 1.50 -7DQ N19 C18 C17 177.968 1.50 -7DQ C22 C23 N10 110.365 1.50 -7DQ C22 C23 H21 109.482 1.50 -7DQ C22 C23 H22 109.482 1.50 -7DQ N10 C23 H21 109.471 1.50 -7DQ N10 C23 H22 109.471 1.50 -7DQ H21 C23 H22 108.187 1.50 -7DQ C07 C25 C26 121.021 1.50 -7DQ C07 C25 H23 119.415 1.50 -7DQ C26 C25 H23 119.564 1.50 -7DQ C23 N10 C11 112.790 1.50 -7DQ C23 N10 C09 123.605 3.00 -7DQ C11 N10 C09 123.605 3.00 -7DQ C14 N13 C22 123.295 1.63 -7DQ C14 N13 C12 123.295 1.63 -7DQ C22 N13 C12 113.410 1.54 -7DQ N16 N15 C14 119.778 1.50 -7DQ C17 N16 N15 119.122 1.50 +7DQ C18 C17 C20 120.774 1.50 +7DQ C18 C17 N16 117.517 2.55 +7DQ C20 C17 N16 121.708 1.50 +7DQ C17 C20 C21 118.654 1.50 +7DQ C17 C20 H1 121.060 1.50 +7DQ C21 C20 H1 120.285 1.50 +7DQ C20 C21 C14 118.548 1.50 +7DQ C20 C21 H2 120.148 1.50 +7DQ C14 C21 H2 121.305 1.50 +7DQ N13 C22 C23 110.204 1.50 +7DQ N13 C22 H3 109.437 1.50 +7DQ N13 C22 H4 109.437 1.50 +7DQ C23 C22 H3 109.538 1.50 +7DQ C23 C22 H4 109.538 1.50 +7DQ H3 C22 H4 108.159 1.50 +7DQ C25 C26 C04 121.044 1.50 +7DQ C25 C26 H5 119.548 1.50 +7DQ C04 C26 H5 119.408 1.50 +7DQ C02 C01 H6 109.530 1.50 +7DQ C02 C01 H7 109.530 1.50 +7DQ C02 C01 H8 109.530 1.50 +7DQ H6 C01 H7 109.394 1.50 +7DQ H6 C01 H8 109.394 1.50 +7DQ H7 C01 H8 109.394 1.50 +7DQ C04 C02 C01 111.981 3.00 +7DQ C04 C02 C03 111.981 3.00 +7DQ C04 C02 H9 106.823 3.00 +7DQ C01 C02 C03 110.205 1.68 +7DQ C01 C02 H9 107.636 1.50 +7DQ C03 C02 H9 107.636 1.50 +7DQ C02 C03 H10 109.530 1.50 +7DQ C02 C03 H11 109.530 1.50 +7DQ C02 C03 H12 109.530 1.50 +7DQ H10 C03 H11 109.394 1.50 +7DQ H10 C03 H12 109.394 1.50 +7DQ H11 C03 H12 109.394 1.50 +7DQ C05 C04 C26 117.968 1.50 +7DQ C05 C04 C02 121.016 1.83 +7DQ C26 C04 C02 121.016 1.83 +7DQ C06 C05 C04 121.044 1.50 +7DQ C06 C05 H13 119.548 1.50 +7DQ C04 C05 H13 119.408 1.50 +7DQ C07 C06 C05 121.030 1.50 +7DQ C07 C06 H14 119.410 1.50 +7DQ C05 C06 H14 119.560 1.50 +7DQ C08 C07 C06 121.058 1.50 +7DQ C08 C07 C25 121.058 1.50 +7DQ C06 C07 C25 117.885 1.50 +7DQ C09 C08 C07 113.604 1.50 +7DQ C09 C08 H15 108.899 1.50 +7DQ C09 C08 H16 108.899 1.50 +7DQ C07 C08 H15 108.895 1.50 +7DQ C07 C08 H16 108.895 1.50 +7DQ H15 C08 H16 107.789 1.50 +7DQ N10 C09 C08 117.746 1.50 +7DQ N10 C09 O24 121.974 1.57 +7DQ C08 C09 O24 120.280 1.50 +7DQ C12 C11 N10 110.482 1.50 +7DQ C12 C11 H17 109.480 1.50 +7DQ C12 C11 H18 109.480 1.50 +7DQ N10 C11 H17 109.469 1.50 +7DQ N10 C11 H18 109.469 1.50 +7DQ H17 C11 H18 108.210 1.50 +7DQ N13 C12 C11 110.204 1.50 +7DQ N13 C12 H19 109.437 1.50 +7DQ N13 C12 H20 109.437 1.50 +7DQ C11 C12 H19 109.538 1.50 +7DQ C11 C12 H20 109.538 1.50 +7DQ H19 C12 H20 108.159 1.50 +7DQ C21 C14 N15 121.641 1.50 +7DQ C21 C14 N13 121.766 1.50 +7DQ N15 C14 N13 116.593 1.75 +7DQ N19 C18 C17 180.000 3.00 +7DQ C22 C23 N10 110.482 1.50 +7DQ C22 C23 H21 109.480 1.50 +7DQ C22 C23 H22 109.480 1.50 +7DQ N10 C23 H21 109.469 1.50 +7DQ N10 C23 H22 109.469 1.50 +7DQ H21 C23 H22 108.210 1.50 +7DQ C07 C25 C26 121.030 1.50 +7DQ C07 C25 H23 119.410 1.50 +7DQ C26 C25 H23 119.560 1.50 +7DQ C23 N10 C11 112.969 1.50 +7DQ C23 N10 C09 123.515 3.00 +7DQ C11 N10 C09 123.515 3.00 +7DQ C14 N13 C22 122.108 1.50 +7DQ C14 N13 C12 122.108 1.50 +7DQ C22 N13 C12 115.785 2.91 +7DQ N16 N15 C14 119.767 1.50 +7DQ C17 N16 N15 119.682 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -238,32 +294,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7DQ const_23 C18 C17 C20 C21 180.000 10.0 2 -7DQ other_tor_1 N19 C18 C17 C20 90.000 10.0 1 -7DQ const_37 C18 C17 N16 N15 180.000 10.0 2 -7DQ const_10 C05 C06 C07 C08 180.000 10.0 2 -7DQ sp2_sp3_32 C06 C07 C08 C09 -90.000 10.0 6 -7DQ const_sp2_sp2_7 C08 C07 C25 C26 180.000 5.0 2 -7DQ sp2_sp3_29 O24 C09 C08 C07 -60.000 10.0 6 -7DQ sp2_sp2_5 C08 C09 N10 C23 180.000 5.0 2 -7DQ sp3_sp3_1 N10 C11 C12 N13 60.000 10.0 3 -7DQ sp2_sp3_16 C09 N10 C11 C12 180.000 10.0 6 -7DQ sp2_sp3_10 C14 N13 C12 C11 180.000 10.0 6 -7DQ sp2_sp2_1 C21 C14 N13 C22 180.000 5.0 2 -7DQ const_33 C21 C14 N15 N16 0.000 10.0 2 -7DQ sp2_sp3_22 C09 N10 C23 C22 180.000 10.0 6 -7DQ const_25 C17 C20 C21 C14 0.000 10.0 2 -7DQ const_35 C14 N15 N16 C17 0.000 10.0 2 -7DQ const_29 N15 C14 C21 C20 0.000 10.0 2 -7DQ sp3_sp3_10 N13 C22 C23 N10 180.000 10.0 3 -7DQ sp2_sp3_4 C14 N13 C22 C23 180.000 10.0 6 -7DQ const_sp2_sp2_1 C07 C25 C26 C04 0.000 5.0 2 -7DQ const_40 C02 C04 C26 C25 180.000 10.0 2 -7DQ sp3_sp3_20 H6 C01 C02 C03 -60.000 10.0 3 -7DQ sp3_sp3_28 C01 C02 C03 H10 180.000 10.0 3 -7DQ sp2_sp3_38 C05 C04 C02 C01 -90.000 10.0 6 -7DQ const_19 C02 C04 C05 C06 180.000 10.0 2 -7DQ const_13 C04 C05 C06 C07 0.000 10.0 2 +7DQ const_0 C18 C17 C20 C21 180.000 0.0 1 +7DQ const_1 C18 C17 N16 N15 180.000 0.0 1 +7DQ const_2 C05 C06 C07 C08 180.000 0.0 1 +7DQ sp2_sp3_1 C06 C07 C08 C09 -90.000 20.0 6 +7DQ const_3 C08 C07 C25 C26 180.000 0.0 1 +7DQ sp2_sp3_2 O24 C09 C08 C07 -60.000 20.0 6 +7DQ sp2_sp2_1 C08 C09 N10 C23 180.000 5.0 2 +7DQ sp3_sp3_1 N10 C11 C12 N13 60.000 10.0 3 +7DQ sp2_sp3_3 C09 N10 C11 C12 180.000 20.0 6 +7DQ sp2_sp3_4 C14 N13 C12 C11 180.000 20.0 6 +7DQ sp2_sp2_2 C21 C14 N13 C22 180.000 5.0 2 +7DQ const_4 C21 C14 N15 N16 0.000 0.0 1 +7DQ sp2_sp3_5 C09 N10 C23 C22 180.000 20.0 6 +7DQ const_5 C17 C20 C21 C14 0.000 0.0 1 +7DQ const_6 C14 N15 N16 C17 0.000 0.0 1 +7DQ const_7 N15 C14 C21 C20 0.000 0.0 1 +7DQ sp3_sp3_2 N13 C22 C23 N10 180.000 10.0 3 +7DQ sp2_sp3_6 C14 N13 C22 C23 180.000 20.0 6 +7DQ const_8 C07 C25 C26 C04 0.000 0.0 1 +7DQ const_9 C02 C04 C26 C25 180.000 0.0 1 +7DQ sp3_sp3_3 H6 C01 C02 C03 -60.000 10.0 3 +7DQ sp3_sp3_4 C01 C02 C03 H10 180.000 10.0 3 +7DQ sp2_sp3_7 C05 C04 C02 C01 -90.000 20.0 6 +7DQ const_10 C02 C04 C05 C06 180.000 0.0 1 +7DQ const_11 C04 C05 C06 C07 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -272,65 +328,92 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -7DQ chir_1 C02 C04 C01 C03 both +7DQ chir_1 C02 C04 C01 C03 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -7DQ plan-1 C14 0.020 -7DQ plan-1 C17 0.020 -7DQ plan-1 C18 0.020 -7DQ plan-1 C20 0.020 -7DQ plan-1 C21 0.020 -7DQ plan-1 H1 0.020 -7DQ plan-1 H2 0.020 -7DQ plan-1 N13 0.020 -7DQ plan-1 N15 0.020 -7DQ plan-1 N16 0.020 -7DQ plan-2 C02 0.020 -7DQ plan-2 C04 0.020 -7DQ plan-2 C05 0.020 -7DQ plan-2 C06 0.020 -7DQ plan-2 C07 0.020 -7DQ plan-2 C08 0.020 -7DQ plan-2 C25 0.020 -7DQ plan-2 C26 0.020 -7DQ plan-2 H13 0.020 -7DQ plan-2 H14 0.020 -7DQ plan-2 H23 0.020 -7DQ plan-2 H5 0.020 -7DQ plan-3 C08 0.020 -7DQ plan-3 C09 0.020 -7DQ plan-3 N10 0.020 -7DQ plan-3 O24 0.020 -7DQ plan-4 C09 0.020 -7DQ plan-4 C11 0.020 -7DQ plan-4 C23 0.020 -7DQ plan-4 N10 0.020 -7DQ plan-5 C12 0.020 -7DQ plan-5 C14 0.020 -7DQ plan-5 C22 0.020 -7DQ plan-5 N13 0.020 +7DQ plan-1 C14 0.020 +7DQ plan-1 C17 0.020 +7DQ plan-1 C18 0.020 +7DQ plan-1 C20 0.020 +7DQ plan-1 C21 0.020 +7DQ plan-1 H1 0.020 +7DQ plan-1 H2 0.020 +7DQ plan-1 N13 0.020 +7DQ plan-1 N15 0.020 +7DQ plan-1 N16 0.020 +7DQ plan-2 C02 0.020 +7DQ plan-2 C04 0.020 +7DQ plan-2 C05 0.020 +7DQ plan-2 C06 0.020 +7DQ plan-2 C07 0.020 +7DQ plan-2 C08 0.020 +7DQ plan-2 C25 0.020 +7DQ plan-2 C26 0.020 +7DQ plan-2 H13 0.020 +7DQ plan-2 H14 0.020 +7DQ plan-2 H23 0.020 +7DQ plan-2 H5 0.020 +7DQ plan-3 C08 0.020 +7DQ plan-3 C09 0.020 +7DQ plan-3 N10 0.020 +7DQ plan-3 O24 0.020 +7DQ plan-4 C09 0.020 +7DQ plan-4 C11 0.020 +7DQ plan-4 C23 0.020 +7DQ plan-4 N10 0.020 +7DQ plan-5 C12 0.020 +7DQ plan-5 C14 0.020 +7DQ plan-5 C22 0.020 +7DQ plan-5 N13 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7DQ ring-1 C17 YES +7DQ ring-1 C20 YES +7DQ ring-1 C21 YES +7DQ ring-1 C14 YES +7DQ ring-1 N15 YES +7DQ ring-1 N16 YES +7DQ ring-2 C26 YES +7DQ ring-2 C04 YES +7DQ ring-2 C05 YES +7DQ ring-2 C06 YES +7DQ ring-2 C07 YES +7DQ ring-2 C25 YES +7DQ ring-3 C22 NO +7DQ ring-3 C11 NO +7DQ ring-3 C12 NO +7DQ ring-3 C23 NO +7DQ ring-3 N10 NO +7DQ ring-3 N13 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -7DQ SMILES ACDLabs 12.01 c3(ccc(N2CCN(C(Cc1ccc(cc1)C(C)C)=O)CC2)nn3)C#N -7DQ InChI InChI 1.03 InChI=1S/C20H23N5O/c1-15(2)17-5-3-16(4-6-17)13-20(26)25-11-9-24(10-12-25)19-8-7-18(14-21)22-23-19/h3-8,15H,9-13H2,1-2H3 -7DQ InChIKey InChI 1.03 LGWDVWIZDPGCFG-UHFFFAOYSA-N -7DQ SMILES_CANONICAL CACTVS 3.385 CC(C)c1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1 -7DQ SMILES CACTVS 3.385 CC(C)c1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1 -7DQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC(C)c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)C#N -7DQ SMILES "OpenEye OEToolkits" 2.0.6 CC(C)c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)C#N +7DQ SMILES ACDLabs 12.01 "c3(ccc(N2CCN(C(Cc1ccc(cc1)C(C)C)=O)CC2)nn3)C#N" +7DQ InChI InChI 1.03 "InChI=1S/C20H23N5O/c1-15(2)17-5-3-16(4-6-17)13-20(26)25-11-9-24(10-12-25)19-8-7-18(14-21)22-23-19/h3-8,15H,9-13H2,1-2H3" +7DQ InChIKey InChI 1.03 LGWDVWIZDPGCFG-UHFFFAOYSA-N +7DQ SMILES_CANONICAL CACTVS 3.385 "CC(C)c1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1" +7DQ SMILES CACTVS 3.385 "CC(C)c1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1" +7DQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)C#N" +7DQ SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7DQ acedrg 243 "dictionary generator" -7DQ acedrg_database 11 "data source" -7DQ rdkit 2017.03.2 "Chemoinformatics tool" -7DQ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7DQ acedrg 326 "dictionary generator" +7DQ acedrg_database 12 "data source" +7DQ rdkit 2023.03.3 "Chemoinformatics tool" +7DQ servalcat 0.4.120 'optimization tool' diff --git a/7/7DR.cif b/7/7DR.cif index b5f11f746..a56837ef2 100644 --- a/7/7DR.cif +++ b/7/7DR.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,129 +7,185 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -7DR 7DR 6-ethyl-5-[3-(5-methoxybiphenyl-3-yl)prop-1-yn-1-yl]pyrimidine-2,4-diamine NON-POLYMER 49 27 . -# +7DR 7DR "6-ethyl-5-[3-(5-methoxybiphenyl-3-yl)prop-1-yn-1-yl]pyrimidine-2,4-diamine" NON-POLYMER 49 27 . + data_comp_7DR -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7DR N1 N NRD6 0 41.438 22.397 1.793 -7DR C2 C CR6 0 41.639 21.589 2.852 -7DR N3 N NRD6 0 42.429 21.883 3.915 -7DR C4 C CR6 0 43.070 23.065 3.939 -7DR C5 C CR6 0 42.913 23.960 2.881 -7DR C6 C CR6 0 42.064 23.584 1.786 -7DR CAA C CH3 0 45.403 23.153 4.888 -7DR CAB C CH3 0 44.437 30.286 7.603 -7DR NAC N NH2 0 41.014 20.410 2.852 -7DR NAD N NH2 0 41.861 24.387 0.729 -7DR CAE C CSP 0 44.216 26.250 2.951 -7DR CAF C CSP 0 43.591 25.232 2.875 -7DR CAG C CR16 0 49.585 23.811 7.879 -7DR CAH C CR16 0 49.840 24.284 6.608 -7DR CAI C CR16 0 48.519 24.314 8.598 -7DR CAJ C CR16 0 49.027 25.265 6.052 -7DR CAK C CR16 0 47.704 25.295 8.045 -7DR CAL C CR16 0 45.435 28.804 5.052 -7DR CAM C CR16 0 46.508 26.668 4.901 -7DR CAN C CR16 0 46.804 28.016 6.873 -7DR CAO C CH2 0 43.925 23.312 5.155 -7DR CAP C CH2 0 45.084 27.432 2.953 -7DR OAS O O2 0 45.724 30.151 7.008 -7DR CAU C CR6 0 45.689 27.642 4.333 -7DR CAW C CR6 0 45.987 28.993 6.313 -7DR CAX C CR6 0 47.945 25.788 6.761 -7DR CAY C CR6 0 47.074 26.835 6.168 -7DR HAA H H 0 45.909 23.527 5.630 -7DR HAAA H H 0 45.639 23.619 4.069 -7DR HAAB H H 0 45.616 22.209 4.796 -7DR HAB H H 0 44.294 29.563 8.234 -7DR HABA H H 0 43.756 30.252 6.911 -7DR HABB H H 0 44.384 31.137 8.067 -7DR HNAC H H 0 40.580 20.146 3.567 -7DR HNAA H H 0 41.039 19.903 2.137 -7DR HNAD H H 0 41.047 24.644 0.526 -7DR HNAB H H 0 42.542 24.652 0.244 -7DR HAG H H 0 50.137 23.144 8.256 -7DR HAH H H 0 50.567 23.942 6.115 -7DR HAI H H 0 48.342 23.993 9.467 -7DR HAJ H H 0 49.209 25.583 5.181 -7DR HAK H H 0 46.977 25.634 8.544 -7DR HAL H H 0 44.881 29.473 4.678 -7DR HAM H H 0 46.683 25.877 4.417 -7DR HAN H H 0 47.177 28.150 7.732 -7DR HAO H H 0 43.663 22.686 5.864 -7DR HAOA H H 0 43.757 24.220 5.486 -7DR HAP H H 0 44.573 28.226 2.701 -7DR HAPA H H 0 45.806 27.322 2.303 +7DR N1 N1 N N20 0 -3.458 0.441 -3.136 +7DR C2 C2 C CR6 0 -4.685 0.938 -2.904 +7DR N3 N3 N N20 0 -5.075 1.612 -1.801 +7DR C4 C4 C CR6 0 -4.158 1.813 -0.838 +7DR C5 C5 C CR6 0 -2.858 1.333 -0.989 +7DR C6 C6 C CR6 0 -2.528 0.628 -2.189 +7DR CAA CAA C CH3 0 -5.120 1.669 1.492 +7DR CAB CAB C CH3 0 2.372 -3.343 4.265 +7DR NAC NAC N NH2 0 -5.613 0.742 -3.868 +7DR NAD NAD N NH2 0 -1.307 0.125 -2.437 +7DR CAE CAE C CSP 0 -1.020 1.691 0.863 +7DR CAF CAF C CSP 0 -1.866 1.537 0.033 +7DR CAG CAG C CR16 0 5.490 -1.225 -2.543 +7DR CAH CAH C CR16 0 5.776 -1.756 -1.313 +7DR CAI CAI C CR16 0 4.342 -0.498 -2.713 +7DR CAJ CAJ C CR16 0 4.908 -1.571 -0.248 +7DR CAK CAK C CR16 0 3.471 -0.303 -1.652 +7DR CAL CAL C CR16 0 0.940 -0.281 2.886 +7DR CAM CAM C CR16 0 1.879 0.459 0.819 +7DR CAN CAN C CR16 0 2.690 -1.546 1.836 +7DR CAO CAO C CH2 0 -4.635 2.566 0.373 +7DR CAP CAP C CH2 0 0.046 1.850 1.858 +7DR OAS OAS O O 0 1.580 -2.177 4.017 +7DR CAU CAU C CR6 0 0.983 0.649 1.860 +7DR CAW CAW C CR6 0 1.790 -1.371 2.889 +7DR CAX CAX C CR6 0 3.742 -0.808 -0.375 +7DR CAY CAY C CR6 0 2.779 -0.616 0.786 +7DR HAA HAA H H 0 -5.409 2.214 2.242 +7DR HAAA HAAA H H 0 -4.399 1.086 1.776 +7DR HAAB HAAB H H 0 -5.864 1.133 1.178 +7DR HAB HAB H H 0 2.256 -3.975 3.537 +7DR HABA HABA H H 0 2.090 -3.753 5.099 +7DR HABB HABB H H 0 3.308 -3.091 4.329 +7DR HNAC HNAC H H 0 -6.430 1.047 -3.765 +7DR HNAA HNAA H H 0 -5.405 0.308 -4.604 +7DR HNAD HNAD H H 0 -1.157 -0.299 -3.190 +7DR HNAB HNAB H H 0 -0.650 0.207 -1.869 +7DR HAG HAG H H 0 6.079 -1.359 -3.268 +7DR HAH HAH H H 0 6.566 -2.257 -1.191 +7DR HAI HAI H H 0 4.139 -0.131 -3.557 +7DR HAJ HAJ H H 0 5.139 -1.936 0.590 +7DR HAK HAK H H 0 2.689 0.202 -1.799 +7DR HAL HAL H H 0 0.329 -0.163 3.596 +7DR HAM HAM H H 0 1.903 1.105 0.135 +7DR HAN HAN H H 0 3.266 -2.295 1.842 +7DR HAO HAO H H 0 -5.371 3.160 0.111 +7DR HAOA HAOA H H 0 -3.921 3.155 0.697 +7DR HAP HAP H H 0 -0.358 1.958 2.746 +7DR HAPA HAPA H H 0 0.557 2.661 1.651 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7DR N1 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +7DR C2 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|C<4>,1|N<3>} +7DR N3 N[6a](C[6a]C[6a]C)(C[6a]N[6a]N){1|C<2>,1|C<3>} +7DR C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH){1|N<2>,2|N<3>} +7DR C5 C[6a](C[6a]N[6a]C)(C[6a]N[6a]N)(CC){1|C<3>} +7DR C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<4>,1|N<2>,1|N<3>} +7DR CAA C(CC[6a]HH)(H)3 +7DR CAB C(OC[6a])(H)3 +7DR NAC N(C[6a]N[6a]2)(H)2 +7DR NAD N(C[6a]C[6a]N[6a])(H)2 +7DR CAE C(CC[6a]HH)(CC[6a]) +7DR CAF C(C[6a]C[6a]2)(CC) +7DR CAG C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +7DR CAH C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +7DR CAI C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +7DR CAJ C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +7DR CAK C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +7DR CAL C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +7DR CAM C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +7DR CAN C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(H){2|H<1>,3|C<3>} +7DR CAO C(C[6a]C[6a]N[6a])(CH3)(H)2 +7DR CAP C(C[6a]C[6a]2)(CC)(H)2 +7DR OAS O(C[6a]C[6a]2)(CH3) +7DR CAU C[6a](C[6a]C[6a]H)2(CCHH){1|O<2>,2|C<3>} +7DR CAW C[6a](C[6a]C[6a]H)2(OC){1|C<4>,2|C<3>} +7DR CAX C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +7DR CAY C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>} +7DR HAA H(CCHH) +7DR HAAA H(CCHH) +7DR HAAB H(CCHH) +7DR HAB H(CHHO) +7DR HABA H(CHHO) +7DR HABB H(CHHO) +7DR HNAC H(NC[6a]H) +7DR HNAA H(NC[6a]H) +7DR HNAD H(NC[6a]H) +7DR HNAB H(NC[6a]H) +7DR HAG H(C[6a]C[6a]2) +7DR HAH H(C[6a]C[6a]2) +7DR HAI H(C[6a]C[6a]2) +7DR HAJ H(C[6a]C[6a]2) +7DR HAK H(C[6a]C[6a]2) +7DR HAL H(C[6a]C[6a]2) +7DR HAM H(C[6a]C[6a]2) +7DR HAN H(C[6a]C[6a]2) +7DR HAO H(CC[6a]CH) +7DR HAOA H(CC[6a]CH) +7DR HAP H(CC[6a]CH) +7DR HAPA H(CC[6a]CH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7DR N1 C6 DOUBLE y 1.339 0.0100 1.339 0.0100 -7DR N1 C2 SINGLE y 1.342 0.0100 1.342 0.0100 -7DR C2 NAC SINGLE n 1.334 0.0100 1.334 0.0100 -7DR C2 N3 DOUBLE y 1.350 0.0100 1.350 0.0100 -7DR N3 C4 SINGLE y 1.339 0.0100 1.339 0.0100 -7DR C4 C5 DOUBLE y 1.376 0.0200 1.376 0.0200 -7DR C4 CAO SINGLE n 1.504 0.0100 1.504 0.0100 -7DR C5 C6 SINGLE y 1.433 0.0100 1.433 0.0100 -7DR C5 CAF SINGLE n 1.439 0.0120 1.439 0.0120 -7DR C6 NAD SINGLE n 1.343 0.0100 1.343 0.0100 -7DR CAA CAO SINGLE n 1.509 0.0200 1.509 0.0200 -7DR CAB OAS SINGLE n 1.424 0.0117 1.424 0.0117 -7DR CAE CAF TRIPLE n 1.195 0.0100 1.195 0.0100 -7DR CAE CAP SINGLE n 1.466 0.0100 1.466 0.0100 -7DR CAG CAH DOUBLE y 1.376 0.0124 1.376 0.0124 -7DR CAG CAI SINGLE y 1.376 0.0124 1.376 0.0124 -7DR CAH CAJ SINGLE y 1.386 0.0100 1.386 0.0100 -7DR CAI CAK DOUBLE y 1.386 0.0100 1.386 0.0100 -7DR CAJ CAX DOUBLE y 1.392 0.0100 1.392 0.0100 -7DR CAK CAX SINGLE y 1.392 0.0100 1.392 0.0100 -7DR CAL CAU DOUBLE y 1.386 0.0100 1.386 0.0100 -7DR CAL CAW SINGLE y 1.386 0.0100 1.386 0.0100 -7DR CAM CAU SINGLE y 1.390 0.0100 1.390 0.0100 -7DR CAM CAY DOUBLE y 1.395 0.0100 1.395 0.0100 -7DR CAN CAY SINGLE y 1.398 0.0100 1.398 0.0100 -7DR CAN CAW DOUBLE y 1.387 0.0100 1.387 0.0100 -7DR CAP CAU SINGLE n 1.520 0.0100 1.520 0.0100 -7DR OAS CAW SINGLE n 1.375 0.0133 1.375 0.0133 -7DR CAX CAY SINGLE n 1.486 0.0100 1.486 0.0100 -7DR CAA HAA SINGLE n 1.089 0.0100 0.972 0.0140 -7DR CAA HAAA SINGLE n 1.089 0.0100 0.972 0.0140 -7DR CAA HAAB SINGLE n 1.089 0.0100 0.972 0.0140 -7DR CAB HAB SINGLE n 1.089 0.0100 0.971 0.0157 -7DR CAB HABA SINGLE n 1.089 0.0100 0.971 0.0157 -7DR CAB HABB SINGLE n 1.089 0.0100 0.971 0.0157 -7DR NAC HNAC SINGLE n 1.016 0.0100 0.877 0.0200 -7DR NAC HNAA SINGLE n 1.016 0.0100 0.877 0.0200 -7DR NAD HNAD SINGLE n 1.016 0.0100 0.877 0.0200 -7DR NAD HNAB SINGLE n 1.016 0.0100 0.877 0.0200 -7DR CAG HAG SINGLE n 1.082 0.0130 0.944 0.0161 -7DR CAH HAH SINGLE n 1.082 0.0130 0.943 0.0180 -7DR CAI HAI SINGLE n 1.082 0.0130 0.943 0.0180 -7DR CAJ HAJ SINGLE n 1.082 0.0130 0.945 0.0170 -7DR CAK HAK SINGLE n 1.082 0.0130 0.945 0.0170 -7DR CAL HAL SINGLE n 1.082 0.0130 0.945 0.0164 -7DR CAM HAM SINGLE n 1.082 0.0130 0.944 0.0200 -7DR CAN HAN SINGLE n 1.082 0.0130 0.946 0.0100 -7DR CAO HAO SINGLE n 1.089 0.0100 0.981 0.0150 -7DR CAO HAOA SINGLE n 1.089 0.0100 0.981 0.0150 -7DR CAP HAP SINGLE n 1.089 0.0100 0.977 0.0103 -7DR CAP HAPA SINGLE n 1.089 0.0100 0.977 0.0103 +7DR N1 C6 DOUBLE y 1.340 0.0100 1.340 0.0100 +7DR N1 C2 SINGLE y 1.343 0.0100 1.343 0.0100 +7DR C2 NAC SINGLE n 1.350 0.0100 1.350 0.0100 +7DR C2 N3 DOUBLE y 1.350 0.0100 1.350 0.0100 +7DR N3 C4 SINGLE y 1.344 0.0128 1.344 0.0128 +7DR C4 C5 DOUBLE y 1.392 0.0100 1.392 0.0100 +7DR C4 CAO SINGLE n 1.501 0.0100 1.501 0.0100 +7DR C5 C6 SINGLE y 1.426 0.0115 1.426 0.0115 +7DR C5 CAF SINGLE n 1.437 0.0100 1.437 0.0100 +7DR C6 NAD SINGLE n 1.340 0.0100 1.340 0.0100 +7DR CAA CAO SINGLE n 1.512 0.0200 1.512 0.0200 +7DR CAB OAS SINGLE n 1.424 0.0142 1.424 0.0142 +7DR CAE CAF TRIPLE n 1.195 0.0153 1.195 0.0153 +7DR CAE CAP SINGLE n 1.466 0.0100 1.466 0.0100 +7DR CAG CAH DOUBLE y 1.376 0.0151 1.376 0.0151 +7DR CAG CAI SINGLE y 1.376 0.0151 1.376 0.0151 +7DR CAH CAJ SINGLE y 1.386 0.0100 1.386 0.0100 +7DR CAI CAK DOUBLE y 1.386 0.0100 1.386 0.0100 +7DR CAJ CAX DOUBLE y 1.392 0.0101 1.392 0.0101 +7DR CAK CAX SINGLE y 1.392 0.0101 1.392 0.0101 +7DR CAL CAU DOUBLE y 1.388 0.0100 1.388 0.0100 +7DR CAL CAW SINGLE y 1.384 0.0108 1.384 0.0108 +7DR CAM CAU SINGLE y 1.388 0.0127 1.388 0.0127 +7DR CAM CAY DOUBLE y 1.396 0.0100 1.396 0.0100 +7DR CAN CAY SINGLE y 1.398 0.0100 1.398 0.0100 +7DR CAN CAW DOUBLE y 1.389 0.0100 1.389 0.0100 +7DR CAP CAU SINGLE n 1.521 0.0100 1.521 0.0100 +7DR OAS CAW SINGLE n 1.377 0.0177 1.377 0.0177 +7DR CAX CAY SINGLE n 1.486 0.0138 1.486 0.0138 +7DR CAA HAA SINGLE n 1.092 0.0100 0.970 0.0138 +7DR CAA HAAA SINGLE n 1.092 0.0100 0.970 0.0138 +7DR CAA HAAB SINGLE n 1.092 0.0100 0.970 0.0138 +7DR CAB HAB SINGLE n 1.092 0.0100 0.971 0.0159 +7DR CAB HABA SINGLE n 1.092 0.0100 0.971 0.0159 +7DR CAB HABB SINGLE n 1.092 0.0100 0.971 0.0159 +7DR NAC HNAC SINGLE n 1.013 0.0120 0.877 0.0200 +7DR NAC HNAA SINGLE n 1.013 0.0120 0.877 0.0200 +7DR NAD HNAD SINGLE n 1.013 0.0120 0.875 0.0200 +7DR NAD HNAB SINGLE n 1.013 0.0120 0.875 0.0200 +7DR CAG HAG SINGLE n 1.085 0.0150 0.944 0.0170 +7DR CAH HAH SINGLE n 1.085 0.0150 0.943 0.0175 +7DR CAI HAI SINGLE n 1.085 0.0150 0.943 0.0175 +7DR CAJ HAJ SINGLE n 1.085 0.0150 0.945 0.0176 +7DR CAK HAK SINGLE n 1.085 0.0150 0.945 0.0176 +7DR CAL HAL SINGLE n 1.085 0.0150 0.945 0.0144 +7DR CAM HAM SINGLE n 1.085 0.0150 0.943 0.0173 +7DR CAN HAN SINGLE n 1.085 0.0150 0.946 0.0105 +7DR CAO HAO SINGLE n 1.092 0.0100 0.981 0.0200 +7DR CAO HAOA SINGLE n 1.092 0.0100 0.981 0.0200 +7DR CAP HAP SINGLE n 1.092 0.0100 0.981 0.0102 +7DR CAP HAPA SINGLE n 1.092 0.0100 0.981 0.0102 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -138,89 +193,90 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7DR C6 N1 C2 117.338 1.50 -7DR N1 C2 NAC 117.794 1.50 -7DR N1 C2 N3 124.155 1.50 -7DR NAC C2 N3 118.051 1.50 -7DR C2 N3 C4 117.291 1.50 -7DR N3 C4 C5 120.348 1.50 -7DR N3 C4 CAO 115.998 1.50 -7DR C5 C4 CAO 123.654 3.00 -7DR C4 C5 C6 119.892 1.50 -7DR C4 C5 CAF 120.054 1.50 -7DR C6 C5 CAF 120.054 1.50 -7DR N1 C6 C5 120.975 1.50 -7DR N1 C6 NAD 117.395 1.55 -7DR C5 C6 NAD 121.629 1.50 -7DR CAO CAA HAA 109.510 1.50 -7DR CAO CAA HAAA 109.510 1.50 -7DR CAO CAA HAAB 109.510 1.50 -7DR HAA CAA HAAA 109.417 1.50 -7DR HAA CAA HAAB 109.417 1.50 -7DR HAAA CAA HAAB 109.417 1.50 -7DR OAS CAB HAB 109.428 1.50 -7DR OAS CAB HABA 109.428 1.50 -7DR OAS CAB HABB 109.428 1.50 -7DR HAB CAB HABA 109.509 1.50 -7DR HAB CAB HABB 109.509 1.50 -7DR HABA CAB HABB 109.509 1.50 -7DR C2 NAC HNAC 119.826 1.50 -7DR C2 NAC HNAA 119.826 1.50 -7DR HNAC NAC HNAA 120.348 1.96 -7DR C6 NAD HNAD 119.860 1.50 -7DR C6 NAD HNAB 119.860 1.50 -7DR HNAD NAD HNAB 120.280 1.85 -7DR CAF CAE CAP 180.000 3.00 -7DR C5 CAF CAE 176.822 1.59 -7DR CAH CAG CAI 119.915 1.50 -7DR CAH CAG HAG 120.043 1.50 -7DR CAI CAG HAG 120.043 1.50 -7DR CAG CAH CAJ 120.251 1.50 -7DR CAG CAH HAH 119.926 1.50 -7DR CAJ CAH HAH 119.823 1.50 -7DR CAG CAI CAK 120.251 1.50 -7DR CAG CAI HAI 119.926 1.50 -7DR CAK CAI HAI 119.823 1.50 -7DR CAH CAJ CAX 120.887 1.50 -7DR CAH CAJ HAJ 119.636 1.50 -7DR CAX CAJ HAJ 119.477 1.50 -7DR CAI CAK CAX 120.887 1.50 -7DR CAI CAK HAK 119.636 1.50 -7DR CAX CAK HAK 119.477 1.50 -7DR CAU CAL CAW 120.560 1.50 -7DR CAU CAL HAL 119.585 1.50 -7DR CAW CAL HAL 119.855 1.50 -7DR CAU CAM CAY 121.786 1.50 -7DR CAU CAM HAM 118.927 1.50 -7DR CAY CAM HAM 119.286 1.50 -7DR CAY CAN CAW 120.105 1.50 -7DR CAY CAN HAN 120.007 1.50 -7DR CAW CAN HAN 119.888 1.50 -7DR C4 CAO CAA 113.109 2.01 -7DR C4 CAO HAO 108.900 1.50 -7DR C4 CAO HAOA 108.900 1.50 -7DR CAA CAO HAO 108.961 1.50 -7DR CAA CAO HAOA 108.961 1.50 -7DR HAO CAO HAOA 107.833 1.50 -7DR CAE CAP CAU 110.391 2.26 -7DR CAE CAP HAP 110.098 1.50 -7DR CAE CAP HAPA 110.098 1.50 -7DR CAU CAP HAP 108.985 1.50 -7DR CAU CAP HAPA 108.985 1.50 -7DR HAP CAP HAPA 107.820 1.50 -7DR CAB OAS CAW 117.529 1.50 -7DR CAL CAU CAM 118.913 1.50 -7DR CAL CAU CAP 120.543 1.50 -7DR CAM CAU CAP 120.543 1.50 -7DR CAL CAW CAN 119.945 1.50 -7DR CAL CAW OAS 119.893 3.00 -7DR CAN CAW OAS 120.162 3.00 -7DR CAJ CAX CAK 117.808 1.50 -7DR CAJ CAX CAY 121.096 1.50 -7DR CAK CAX CAY 121.096 1.50 -7DR CAM CAY CAN 118.690 1.50 -7DR CAM CAY CAX 120.998 1.50 -7DR CAN CAY CAX 120.311 1.50 +7DR C6 N1 C2 116.740 1.50 +7DR N1 C2 NAC 116.812 1.50 +7DR N1 C2 N3 125.941 1.50 +7DR NAC C2 N3 117.248 1.50 +7DR C2 N3 C4 116.811 1.50 +7DR N3 C4 C5 120.490 1.50 +7DR N3 C4 CAO 116.852 2.16 +7DR C5 C4 CAO 122.658 1.50 +7DR C4 C5 C6 119.549 2.35 +7DR C4 C5 CAF 120.153 2.34 +7DR C6 C5 CAF 120.298 1.50 +7DR N1 C6 C5 120.470 1.50 +7DR N1 C6 NAD 117.095 1.50 +7DR C5 C6 NAD 122.435 1.50 +7DR CAO CAA HAA 109.516 1.50 +7DR CAO CAA HAAA 109.516 1.50 +7DR CAO CAA HAAB 109.516 1.50 +7DR HAA CAA HAAA 109.418 1.57 +7DR HAA CAA HAAB 109.418 1.57 +7DR HAAA CAA HAAB 109.418 1.57 +7DR OAS CAB HAB 109.437 1.50 +7DR OAS CAB HABA 109.437 1.50 +7DR OAS CAB HABB 109.437 1.50 +7DR HAB CAB HABA 109.501 1.55 +7DR HAB CAB HABB 109.501 1.55 +7DR HABA CAB HABB 109.501 1.55 +7DR C2 NAC HNAC 119.879 3.00 +7DR C2 NAC HNAA 119.879 3.00 +7DR HNAC NAC HNAA 120.242 3.00 +7DR C6 NAD HNAD 119.897 3.00 +7DR C6 NAD HNAB 119.897 3.00 +7DR HNAD NAD HNAB 120.206 3.00 +7DR CAF CAE CAP 180.000 3.00 +7DR C5 CAF CAE 180.000 3.00 +7DR CAH CAG CAI 119.917 1.50 +7DR CAH CAG HAG 120.041 1.50 +7DR CAI CAG HAG 120.041 1.50 +7DR CAG CAH CAJ 120.265 1.50 +7DR CAG CAH HAH 119.929 1.50 +7DR CAJ CAH HAH 119.807 1.50 +7DR CAG CAI CAK 120.265 1.50 +7DR CAG CAI HAI 119.929 1.50 +7DR CAK CAI HAI 119.807 1.50 +7DR CAH CAJ CAX 120.853 1.50 +7DR CAH CAJ HAJ 119.647 1.50 +7DR CAX CAJ HAJ 119.500 1.50 +7DR CAI CAK CAX 120.853 1.50 +7DR CAI CAK HAK 119.647 1.50 +7DR CAX CAK HAK 119.500 1.50 +7DR CAU CAL CAW 120.614 1.50 +7DR CAU CAL HAL 119.609 1.50 +7DR CAW CAL HAL 119.777 1.50 +7DR CAU CAM CAY 121.636 1.50 +7DR CAU CAM HAM 119.032 1.50 +7DR CAY CAM HAM 119.332 1.50 +7DR CAY CAN CAW 120.116 1.50 +7DR CAY CAN HAN 119.960 1.50 +7DR CAW CAN HAN 119.924 1.50 +7DR C4 CAO CAA 112.756 3.00 +7DR C4 CAO HAO 108.956 1.50 +7DR C4 CAO HAOA 108.956 1.50 +7DR CAA CAO HAO 109.226 3.00 +7DR CAA CAO HAOA 109.226 3.00 +7DR HAO CAO HAOA 106.738 3.00 +7DR CAE CAP CAU 111.099 3.00 +7DR CAE CAP HAP 108.778 1.50 +7DR CAE CAP HAPA 108.778 1.50 +7DR CAU CAP HAP 109.027 1.50 +7DR CAU CAP HAPA 109.027 1.50 +7DR HAP CAP HAPA 108.071 1.50 +7DR CAB OAS CAW 117.513 1.50 +7DR CAL CAU CAM 118.858 1.50 +7DR CAL CAU CAP 120.374 1.50 +7DR CAM CAU CAP 120.768 2.39 +7DR CAL CAW CAN 120.053 1.50 +7DR CAL CAW OAS 120.145 3.00 +7DR CAN CAW OAS 119.803 3.00 +7DR CAJ CAX CAK 117.847 1.50 +7DR CAJ CAX CAY 121.076 1.50 +7DR CAK CAX CAY 121.076 1.50 +7DR CAM CAY CAN 118.724 1.70 +7DR CAM CAY CAX 121.082 1.50 +7DR CAN CAY CAX 120.194 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -231,101 +287,125 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7DR const_56 NAC C2 N1 C6 180.000 10.0 2 -7DR const_sp2_sp2_2 NAD C6 N1 C2 180.000 5.0 2 -7DR other_tor_3 CAP CAE CAF C5 180.000 10.0 1 -7DR sp3_sp3_14 CAF CAE CAP CAU 180.000 10.0 3 -7DR const_15 CAI CAG CAH CAJ 0.000 10.0 2 -7DR const_57 CAH CAG CAI CAK 0.000 10.0 2 -7DR const_19 CAG CAH CAJ CAX 0.000 10.0 2 -7DR const_31 CAG CAI CAK CAX 0.000 10.0 2 -7DR const_23 CAH CAJ CAX CAK 0.000 10.0 2 -7DR const_27 CAI CAK CAX CAJ 0.000 10.0 2 -7DR const_36 CAW CAL CAU CAP 180.000 10.0 2 -7DR const_62 CAU CAL CAW OAS 180.000 10.0 2 -7DR const_40 CAY CAM CAU CAP 180.000 10.0 2 -7DR const_43 CAU CAM CAY CAN 0.000 10.0 2 -7DR const_52 CAY CAN CAW OAS 180.000 10.0 2 -7DR const_47 CAW CAN CAY CAM 0.000 10.0 2 -7DR const_14 NAC C2 N3 C4 180.000 10.0 2 -7DR sp2_sp2_1 N1 C2 NAC HNAC 180.000 5.0 2 -7DR sp2_sp3_8 CAL CAU CAP CAE -90.000 10.0 6 -7DR sp2_sp2_9 CAL CAW OAS CAB 180.000 5.0 2 -7DR sp2_sp2_11 CAJ CAX CAY CAM 180.000 5.0 2 -7DR const_12 CAO C4 N3 C2 180.000 10.0 2 -7DR sp2_sp3_2 N3 C4 CAO CAA -90.000 10.0 6 -7DR const_10 CAO C4 C5 CAF 0.000 10.0 2 -7DR other_tor_1 CAE CAF C5 C4 90.000 10.0 1 -7DR const_sp2_sp2_6 CAF C5 C6 NAD 0.000 5.0 2 -7DR sp2_sp2_7 N1 C6 NAD HNAD 0.000 5.0 2 -7DR sp3_sp3_1 HAA CAA CAO C4 180.000 10.0 3 -7DR sp3_sp3_11 HAB CAB OAS CAW -60.000 10.0 3 +7DR const_0 NAC C2 N1 C6 180.000 0.0 1 +7DR const_1 NAD C6 N1 C2 180.000 0.0 1 +7DR const_2 CAI CAG CAH CAJ 0.000 0.0 1 +7DR const_3 CAH CAG CAI CAK 0.000 0.0 1 +7DR const_4 CAG CAH CAJ CAX 0.000 0.0 1 +7DR const_5 CAG CAI CAK CAX 0.000 0.0 1 +7DR const_6 CAH CAJ CAX CAK 0.000 0.0 1 +7DR const_7 CAI CAK CAX CAJ 0.000 0.0 1 +7DR const_8 CAW CAL CAU CAP 180.000 0.0 1 +7DR const_9 CAU CAL CAW OAS 180.000 0.0 1 +7DR const_10 CAY CAM CAU CAP 180.000 0.0 1 +7DR const_11 CAU CAM CAY CAN 0.000 0.0 1 +7DR const_12 CAY CAN CAW OAS 180.000 0.0 1 +7DR const_13 CAW CAN CAY CAM 0.000 0.0 1 +7DR const_14 NAC C2 N3 C4 180.000 0.0 1 +7DR sp2_sp2_1 N1 C2 NAC HNAC 180.000 5.0 2 +7DR sp2_sp3_1 CAL CAU CAP CAE -90.000 20.0 6 +7DR sp2_sp2_2 CAL CAW OAS CAB 180.000 5.0 2 +7DR sp2_sp2_3 CAJ CAX CAY CAM 180.000 5.0 2 +7DR const_15 CAO C4 N3 C2 180.000 0.0 1 +7DR sp2_sp3_2 N3 C4 CAO CAA -90.000 20.0 6 +7DR const_16 CAO C4 C5 CAF 0.000 0.0 1 +7DR const_17 CAF C5 C6 NAD 0.000 0.0 1 +7DR sp2_sp2_4 N1 C6 NAD HNAD 0.000 5.0 2 +7DR sp3_sp3_1 HAA CAA CAO C4 180.000 10.0 3 +7DR sp2_sp3_3 HAB CAB OAS CAW -60.000 20.0 3 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -7DR plan-1 C2 0.020 -7DR plan-1 C4 0.020 -7DR plan-1 C5 0.020 -7DR plan-1 C6 0.020 -7DR plan-1 CAF 0.020 -7DR plan-1 CAO 0.020 -7DR plan-1 N1 0.020 -7DR plan-1 N3 0.020 -7DR plan-1 NAC 0.020 -7DR plan-1 NAD 0.020 -7DR plan-2 CAG 0.020 -7DR plan-2 CAH 0.020 -7DR plan-2 CAI 0.020 -7DR plan-2 CAJ 0.020 -7DR plan-2 CAK 0.020 -7DR plan-2 CAX 0.020 -7DR plan-2 CAY 0.020 -7DR plan-2 HAG 0.020 -7DR plan-2 HAH 0.020 -7DR plan-2 HAI 0.020 -7DR plan-2 HAJ 0.020 -7DR plan-2 HAK 0.020 -7DR plan-3 CAL 0.020 -7DR plan-3 CAM 0.020 -7DR plan-3 CAN 0.020 -7DR plan-3 CAP 0.020 -7DR plan-3 CAU 0.020 -7DR plan-3 CAW 0.020 -7DR plan-3 CAX 0.020 -7DR plan-3 CAY 0.020 -7DR plan-3 HAL 0.020 -7DR plan-3 HAM 0.020 -7DR plan-3 HAN 0.020 -7DR plan-3 OAS 0.020 -7DR plan-4 C2 0.020 -7DR plan-4 HNAA 0.020 -7DR plan-4 HNAC 0.020 -7DR plan-4 NAC 0.020 -7DR plan-5 C6 0.020 -7DR plan-5 HNAB 0.020 -7DR plan-5 HNAD 0.020 -7DR plan-5 NAD 0.020 +7DR plan-1 C2 0.020 +7DR plan-1 C4 0.020 +7DR plan-1 C5 0.020 +7DR plan-1 C6 0.020 +7DR plan-1 CAF 0.020 +7DR plan-1 CAO 0.020 +7DR plan-1 N1 0.020 +7DR plan-1 N3 0.020 +7DR plan-1 NAC 0.020 +7DR plan-1 NAD 0.020 +7DR plan-2 CAG 0.020 +7DR plan-2 CAH 0.020 +7DR plan-2 CAI 0.020 +7DR plan-2 CAJ 0.020 +7DR plan-2 CAK 0.020 +7DR plan-2 CAX 0.020 +7DR plan-2 CAY 0.020 +7DR plan-2 HAG 0.020 +7DR plan-2 HAH 0.020 +7DR plan-2 HAI 0.020 +7DR plan-2 HAJ 0.020 +7DR plan-2 HAK 0.020 +7DR plan-3 CAL 0.020 +7DR plan-3 CAM 0.020 +7DR plan-3 CAN 0.020 +7DR plan-3 CAP 0.020 +7DR plan-3 CAU 0.020 +7DR plan-3 CAW 0.020 +7DR plan-3 CAX 0.020 +7DR plan-3 CAY 0.020 +7DR plan-3 HAL 0.020 +7DR plan-3 HAM 0.020 +7DR plan-3 HAN 0.020 +7DR plan-3 OAS 0.020 +7DR plan-4 C2 0.020 +7DR plan-4 HNAA 0.020 +7DR plan-4 HNAC 0.020 +7DR plan-4 NAC 0.020 +7DR plan-5 C6 0.020 +7DR plan-5 HNAB 0.020 +7DR plan-5 HNAD 0.020 +7DR plan-5 NAD 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7DR ring-1 N1 YES +7DR ring-1 C2 YES +7DR ring-1 N3 YES +7DR ring-1 C4 YES +7DR ring-1 C5 YES +7DR ring-1 C6 YES +7DR ring-2 CAG YES +7DR ring-2 CAH YES +7DR ring-2 CAI YES +7DR ring-2 CAJ YES +7DR ring-2 CAK YES +7DR ring-2 CAX YES +7DR ring-3 CAL YES +7DR ring-3 CAM YES +7DR ring-3 CAN YES +7DR ring-3 CAU YES +7DR ring-3 CAW YES +7DR ring-3 CAY YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -7DR SMILES ACDLabs 12.01 n3c(c(C#CCc2cc(c1ccccc1)cc(OC)c2)c(nc3N)N)CC -7DR InChI InChI 1.03 InChI=1S/C22H22N4O/c1-3-20-19(21(23)26-22(24)25-20)11-7-8-15-12-17(14-18(13-15)27-2)16-9-5-4-6-10-16/h4-6,9-10,12-14H,3,8H2,1-2H3,(H4,23,24,25,26) -7DR InChIKey InChI 1.03 QKLZHVMWTSBUFL-UHFFFAOYSA-N -7DR SMILES_CANONICAL CACTVS 3.370 CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccccc3 -7DR SMILES CACTVS 3.370 CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccccc3 -7DR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3ccccc3 -7DR SMILES "OpenEye OEToolkits" 1.7.2 CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3ccccc3 +7DR SMILES ACDLabs 12.01 "n3c(c(C#CCc2cc(c1ccccc1)cc(OC)c2)c(nc3N)N)CC" +7DR InChI InChI 1.03 "InChI=1S/C22H22N4O/c1-3-20-19(21(23)26-22(24)25-20)11-7-8-15-12-17(14-18(13-15)27-2)16-9-5-4-6-10-16/h4-6,9-10,12-14H,3,8H2,1-2H3,(H4,23,24,25,26)" +7DR InChIKey InChI 1.03 QKLZHVMWTSBUFL-UHFFFAOYSA-N +7DR SMILES_CANONICAL CACTVS 3.370 "CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccccc3" +7DR SMILES CACTVS 3.370 "CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccccc3" +7DR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3ccccc3" +7DR SMILES "OpenEye OEToolkits" 1.7.2 "CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3ccccc3" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7DR acedrg 243 "dictionary generator" -7DR acedrg_database 11 "data source" -7DR rdkit 2017.03.2 "Chemoinformatics tool" -7DR refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7DR acedrg 326 "dictionary generator" +7DR acedrg_database 12 "data source" +7DR rdkit 2023.03.3 "Chemoinformatics tool" +7DR servalcat 0.4.120 'optimization tool' diff --git a/7/7DY.cif b/7/7DY.cif index bd3a0f828..d88b92735 100644 --- a/7/7DY.cif +++ b/7/7DY.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,153 +7,221 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -7DY 7DY N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]oxy}propanamide NON-POLYMER 61 36 . -# +7DY 7DY "N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]oxy}propanamide" NON-POLYMER 61 36 . + data_comp_7DY -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7DY CBF C CR16 0 18.974 6.925 -12.255 -7DY CBG C CR16 0 19.343 8.206 -11.930 -7DY CBH C CR6 0 20.686 8.587 -11.966 -7DY CBJ C CT 0 21.110 9.975 -11.621 -7DY FAC F F 0 21.111 10.786 -12.674 -7DY FAD F F 0 22.337 10.038 -11.112 -7DY FAB F F 0 20.321 10.554 -10.719 -7DY CBI C CR16 0 21.605 7.612 -12.351 -7DY NAH N NRD6 0 21.257 6.350 -12.670 -7DY CBD C CR6 0 19.973 6.027 -12.628 -7DY OAE O O2 0 19.481 4.785 -12.918 -7DY CAP C CT 0 20.302 3.733 -13.504 -7DY CAT C CH3 0 20.739 4.146 -14.901 -7DY CAU C CH3 0 19.353 2.548 -13.573 -7DY CAQ C C 0 21.475 3.340 -12.596 -7DY OAF O O 0 22.557 3.016 -13.081 -7DY NAG N NH1 0 21.239 3.356 -11.274 -7DY CAK C CH1 0 22.248 3.191 -10.234 -7DY CAN C CH3 0 22.718 4.570 -9.772 -7DY CAJ C CH1 0 21.722 2.315 -9.055 -7DY CAM C CR6 0 22.767 2.191 -7.955 -7DY CAR C CR16 0 22.509 2.642 -6.667 -7DY CAX C CR6 0 23.466 2.526 -5.665 -7DY CBE C CSP 0 23.172 3.001 -4.345 -7DY NAI N NSP 0 22.943 3.343 -3.272 -7DY CAZ C CR16 0 24.700 1.954 -5.941 -7DY CAY C CR16 0 24.965 1.502 -7.219 -7DY CAS C CR16 0 24.010 1.616 -8.220 -7DY CAL C CH2 0 21.255 0.925 -9.534 -7DY CAO C CR6 0 20.755 -0.005 -8.452 -7DY CAV C CR16 0 21.500 -1.106 -8.046 -7DY CBA C CR16 0 21.045 -1.965 -7.047 -7DY CBC C CR6 0 19.830 -1.712 -6.450 -7DY CLAA CL CL 0 19.251 -2.779 -5.202 -7DY CBB C CR16 0 19.064 -0.631 -6.824 -7DY CAW C CR16 0 19.535 0.218 -7.825 -7DY H1 H H 0 18.059 6.671 -12.226 -7DY H2 H H 0 18.680 8.828 -11.680 -7DY H3 H H 0 22.517 7.841 -12.387 -7DY H4 H H 0 21.494 4.755 -14.842 -7DY H5 H H 0 20.000 4.589 -15.354 -7DY H6 H H 0 21.000 3.356 -15.407 -7DY H7 H H 0 19.150 2.237 -12.673 -7DY H8 H H 0 19.769 1.827 -14.078 -7DY H9 H H 0 18.528 2.818 -14.015 -7DY H10 H H 0 20.420 3.470 -10.989 -7DY H11 H H 0 23.033 2.737 -10.626 -7DY H12 H H 0 22.164 4.872 -9.032 -7DY H13 H H 0 22.647 5.204 -10.508 -7DY H14 H H 0 23.645 4.518 -9.481 -7DY H15 H H 0 20.930 2.778 -8.673 -7DY H16 H H 0 21.670 3.031 -6.476 -7DY H17 H H 0 25.352 1.873 -5.267 -7DY H18 H H 0 25.797 1.115 -7.413 -7DY H19 H H 0 24.203 1.305 -9.090 -7DY H20 H H 0 22.007 0.490 -10.003 -7DY H21 H H 0 20.531 1.049 -10.193 -7DY H22 H H 0 22.332 -1.276 -8.456 -7DY H23 H H 0 21.559 -2.705 -6.784 -7DY H24 H H 0 18.237 -0.468 -6.411 -7DY H25 H H 0 19.013 0.960 -8.084 +7DY CBF C1 C CR16 0 19.101 7.160 -12.411 +7DY CBG C2 C CR16 0 19.607 8.407 -12.204 +7DY CBH C3 C CR6 0 20.973 8.642 -12.313 +7DY CBJ C4 C CT 0 21.550 10.008 -12.095 +7DY FAC F1 F F 0 21.582 10.725 -13.205 +7DY FAD F2 F F 0 22.790 9.989 -11.628 +7DY FAB F3 F F 0 20.876 10.726 -11.208 +7DY CBI C5 C CR16 0 21.780 7.561 -12.655 +7DY NAH N1 N N20 0 21.293 6.322 -12.862 +7DY CBD C6 C CR6 0 19.988 6.147 -12.743 +7DY OAE O1 O O 0 19.370 4.941 -12.925 +7DY CAP C7 C CT 0 19.957 3.649 -13.264 +7DY CAT C8 C CH3 0 20.403 3.714 -14.723 +7DY CAU C9 C CH3 0 18.804 2.672 -13.072 +7DY CAQ C10 C C 0 21.107 3.253 -12.347 +7DY OAF O2 O O 0 22.022 2.549 -12.775 +7DY NAG N2 N NH1 0 21.052 3.653 -11.061 +7DY CAK C11 C CH1 0 22.092 3.520 -10.028 +7DY CAN C12 C CH3 0 22.370 4.921 -9.467 +7DY CAJ C13 C CH1 0 21.748 2.424 -8.954 +7DY CAM C14 C CR6 0 22.800 2.268 -7.847 +7DY CAR C15 C CR16 0 22.458 2.491 -6.521 +7DY CAX C16 C CR6 0 23.393 2.355 -5.506 +7DY CBE C17 C CSP 0 23.000 2.596 -4.142 +7DY NAI N3 N NSP 0 22.688 2.787 -3.058 +7DY CAZ C18 C CR16 0 24.695 1.991 -5.796 +7DY CAY C19 C CR16 0 25.050 1.765 -7.109 +7DY CAS C20 C CR16 0 24.117 1.901 -8.123 +7DY CAL C21 C CH2 0 21.401 1.038 -9.546 +7DY CAO C22 C CR6 0 20.927 -0.029 -8.584 +7DY CAV C23 C CR16 0 21.780 -1.036 -8.143 +7DY CBA C24 C CR16 0 21.349 -2.016 -7.268 +7DY CBC C25 C CR6 0 20.046 -1.995 -6.831 +7DY CLAA CL1 CL CL 0 19.495 -3.226 -5.730 +7DY CBB C26 C CR16 0 19.171 -1.022 -7.247 +7DY CAW C27 C CR16 0 19.614 -0.048 -8.123 +7DY H1 H1 H H 0 18.174 7.003 -12.331 +7DY H2 H2 H H 0 19.016 9.108 -11.979 +7DY H3 H3 H H 0 22.713 7.693 -12.740 +7DY H4 H4 H H 0 21.153 4.330 -14.805 +7DY H5 H5 H H 0 19.667 4.034 -15.277 +7DY H6 H6 H H 0 20.676 2.829 -15.029 +7DY H7 H7 H H 0 18.043 2.948 -13.615 +7DY H8 H8 H H 0 18.542 2.664 -12.134 +7DY H9 H9 H H 0 19.084 1.776 -13.334 +7DY H10 H10 H H 0 20.313 4.012 -10.787 +7DY H11 H11 H H 0 22.929 3.239 -10.474 +7DY H12 H12 H H 0 23.131 4.891 -8.864 +7DY H13 H13 H H 0 21.588 5.239 -8.984 +7DY H14 H14 H H 0 22.564 5.530 -10.199 +7DY H15 H15 H H 0 20.918 2.765 -8.531 +7DY H16 H16 H H 0 21.570 2.740 -6.313 +7DY H17 H17 H H 0 25.334 1.898 -5.108 +7DY H18 H18 H H 0 25.931 1.518 -7.318 +7DY H19 H19 H H 0 24.378 1.741 -9.016 +7DY H20 H20 H H 0 20.698 1.161 -10.223 +7DY H21 H21 H H 0 22.195 0.701 -10.019 +7DY H22 H22 H H 0 22.675 -1.047 -8.444 +7DY H23 H23 H H 0 21.938 -2.686 -6.976 +7DY H24 H24 H H 0 18.283 -1.019 -6.941 +7DY H25 H25 H H 0 19.014 0.623 -8.409 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7DY CBF C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>} +7DY CBG C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|O<2>} +7DY CBH C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CF3){1|C<3>,1|H<1>} +7DY CBJ C(C[6a]C[6a]2)(F)3 +7DY FAC F(CC[6a]FF) +7DY FAD F(CC[6a]FF) +7DY FAB F(CC[6a]FF) +7DY CBI C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|O<2>} +7DY NAH N[6a](C[6a]C[6a]H)(C[6a]C[6a]O){1|C<3>,1|C<4>,1|H<1>} +7DY CBD C[6a](C[6a]C[6a]H)(N[6a]C[6a])(OC){1|C<3>,2|H<1>} +7DY OAE O(C[6a]C[6a]N[6a])(CC3) +7DY CAP C(OC[6a])(CH3)2(CNO) +7DY CAT C(CCCO)(H)3 +7DY CAU C(CCCO)(H)3 +7DY CAQ C(CCCO)(NCH)(O) +7DY OAF O(CCN) +7DY NAG N(CCCH)(CCO)(H) +7DY CAK C(CC[6a]CH)(CH3)(NCH)(H) +7DY CAN C(CCHN)(H)3 +7DY CAJ C(C[6a]C[6a]2)(CC[6a]HH)(CCHN)(H) +7DY CAM C[6a](C[6a]C[6a]H)2(CCCH){1|C<2>,1|C<3>,1|H<1>} +7DY CAR C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +7DY CAX C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|H<1>} +7DY CBE C(C[6a]C[6a]2)(N) +7DY NAI N(CC[6a]) +7DY CAZ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +7DY CAY C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|C<4>} +7DY CAS C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +7DY CAL C(C[6a]C[6a]2)(CC[6a]CH)(H)2 +7DY CAO C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +7DY CAV C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|H<1>} +7DY CBA C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +7DY CBC C[6a](C[6a]C[6a]H)2(Cl){1|C<3>,2|H<1>} +7DY CLAA Cl(C[6a]C[6a]2) +7DY CBB C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +7DY CAW C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|H<1>} +7DY H1 H(C[6a]C[6a]2) +7DY H2 H(C[6a]C[6a]2) +7DY H3 H(C[6a]C[6a]N[6a]) +7DY H4 H(CCHH) +7DY H5 H(CCHH) +7DY H6 H(CCHH) +7DY H7 H(CCHH) +7DY H8 H(CCHH) +7DY H9 H(CCHH) +7DY H10 H(NCC) +7DY H11 H(CCCN) +7DY H12 H(CCHH) +7DY H13 H(CCHH) +7DY H14 H(CCHH) +7DY H15 H(CC[6a]CC) +7DY H16 H(C[6a]C[6a]2) +7DY H17 H(C[6a]C[6a]2) +7DY H18 H(C[6a]C[6a]2) +7DY H19 H(C[6a]C[6a]2) +7DY H20 H(CC[6a]CH) +7DY H21 H(CC[6a]CH) +7DY H22 H(C[6a]C[6a]2) +7DY H23 H(C[6a]C[6a]2) +7DY H24 H(C[6a]C[6a]2) +7DY H25 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7DY CAP CAT SINGLE n 1.518 0.0100 1.518 0.0100 -7DY OAE CAP SINGLE n 1.449 0.0102 1.449 0.0102 -7DY CAP CAU SINGLE n 1.518 0.0100 1.518 0.0100 -7DY CAP CAQ SINGLE n 1.509 0.0200 1.509 0.0200 -7DY CBD OAE SINGLE n 1.358 0.0102 1.358 0.0102 -7DY NAH CBD SINGLE y 1.317 0.0104 1.317 0.0104 -7DY CBI NAH DOUBLE y 1.342 0.0104 1.342 0.0104 -7DY CBJ FAC SINGLE n 1.329 0.0183 1.329 0.0183 -7DY CBF CBD DOUBLE y 1.390 0.0126 1.390 0.0126 -7DY CBH CBI SINGLE y 1.383 0.0136 1.383 0.0136 -7DY CAQ OAF DOUBLE n 1.226 0.0136 1.226 0.0136 -7DY CBF CBG SINGLE y 1.368 0.0123 1.368 0.0123 -7DY CBG CBH DOUBLE y 1.392 0.0100 1.392 0.0100 -7DY CBH CBJ SINGLE n 1.485 0.0137 1.485 0.0137 -7DY CAQ NAG SINGLE n 1.337 0.0106 1.337 0.0106 -7DY CBJ FAD SINGLE n 1.329 0.0183 1.329 0.0183 -7DY CBJ FAB SINGLE n 1.329 0.0183 1.329 0.0183 -7DY NAG CAK SINGLE n 1.455 0.0100 1.455 0.0100 -7DY CAK CAN SINGLE n 1.526 0.0143 1.526 0.0143 -7DY CAK CAJ SINGLE n 1.549 0.0198 1.549 0.0198 -7DY CAL CAO SINGLE n 1.511 0.0100 1.511 0.0100 -7DY CAJ CAL SINGLE n 1.540 0.0100 1.540 0.0100 -7DY CAO CAV DOUBLE y 1.385 0.0110 1.385 0.0110 -7DY CAV CBA SINGLE y 1.380 0.0199 1.380 0.0199 -7DY CAO CAW SINGLE y 1.385 0.0110 1.385 0.0110 -7DY CAJ CAM SINGLE n 1.519 0.0100 1.519 0.0100 -7DY CBA CBC DOUBLE y 1.373 0.0107 1.373 0.0107 -7DY CAM CAS SINGLE y 1.390 0.0100 1.390 0.0100 -7DY CAY CAS DOUBLE y 1.383 0.0105 1.383 0.0105 -7DY CBB CAW DOUBLE y 1.380 0.0199 1.380 0.0199 -7DY CAM CAR DOUBLE y 1.385 0.0100 1.385 0.0100 -7DY CBC CBB SINGLE y 1.373 0.0107 1.373 0.0107 -7DY CBC CLAA SINGLE n 1.741 0.0100 1.741 0.0100 -7DY CAZ CAY SINGLE y 1.377 0.0109 1.377 0.0109 -7DY CAR CAX SINGLE y 1.389 0.0100 1.389 0.0100 -7DY CAX CAZ DOUBLE y 1.384 0.0119 1.384 0.0119 -7DY CAX CBE SINGLE n 1.433 0.0140 1.433 0.0140 -7DY CBE NAI TRIPLE n 1.149 0.0200 1.149 0.0200 -7DY CBF H1 SINGLE n 1.082 0.0130 0.950 0.0100 -7DY CBG H2 SINGLE n 1.082 0.0130 0.943 0.0173 -7DY CBI H3 SINGLE n 1.082 0.0130 0.940 0.0200 -7DY CAT H4 SINGLE n 1.089 0.0100 0.973 0.0141 -7DY CAT H5 SINGLE n 1.089 0.0100 0.973 0.0141 -7DY CAT H6 SINGLE n 1.089 0.0100 0.973 0.0141 -7DY CAU H7 SINGLE n 1.089 0.0100 0.973 0.0141 -7DY CAU H8 SINGLE n 1.089 0.0100 0.973 0.0141 -7DY CAU H9 SINGLE n 1.089 0.0100 0.973 0.0141 -7DY NAG H10 SINGLE n 1.016 0.0100 0.872 0.0200 -7DY CAK H11 SINGLE n 1.089 0.0100 0.988 0.0127 -7DY CAN H12 SINGLE n 1.089 0.0100 0.973 0.0146 -7DY CAN H13 SINGLE n 1.089 0.0100 0.973 0.0146 -7DY CAN H14 SINGLE n 1.089 0.0100 0.973 0.0146 -7DY CAJ H15 SINGLE n 1.089 0.0100 0.994 0.0155 -7DY CAR H16 SINGLE n 1.082 0.0130 0.944 0.0123 -7DY CAZ H17 SINGLE n 1.082 0.0130 0.941 0.0168 -7DY CAY H18 SINGLE n 1.082 0.0130 0.938 0.0101 -7DY CAS H19 SINGLE n 1.082 0.0130 0.944 0.0174 -7DY CAL H20 SINGLE n 1.089 0.0100 0.987 0.0100 -7DY CAL H21 SINGLE n 1.089 0.0100 0.987 0.0100 -7DY CAV H22 SINGLE n 1.082 0.0130 0.943 0.0173 -7DY CBA H23 SINGLE n 1.082 0.0130 0.939 0.0176 -7DY CBB H24 SINGLE n 1.082 0.0130 0.939 0.0176 -7DY CAW H25 SINGLE n 1.082 0.0130 0.943 0.0173 +7DY CAP CAT SINGLE n 1.518 0.0100 1.518 0.0100 +7DY OAE CAP SINGLE n 1.449 0.0109 1.449 0.0109 +7DY CAP CAU SINGLE n 1.518 0.0100 1.518 0.0100 +7DY CAP CAQ SINGLE n 1.506 0.0121 1.506 0.0121 +7DY CBD OAE SINGLE n 1.349 0.0145 1.349 0.0145 +7DY NAH CBD SINGLE y 1.319 0.0100 1.319 0.0100 +7DY CBI NAH DOUBLE y 1.347 0.0100 1.347 0.0100 +7DY CBJ FAC SINGLE n 1.323 0.0200 1.323 0.0200 +7DY CBF CBD DOUBLE y 1.386 0.0100 1.386 0.0100 +7DY CBH CBI SINGLE y 1.389 0.0152 1.389 0.0152 +7DY CAQ OAF DOUBLE n 1.228 0.0100 1.228 0.0100 +7DY CBF CBG SINGLE y 1.362 0.0119 1.362 0.0119 +7DY CBG CBH DOUBLE y 1.390 0.0143 1.390 0.0143 +7DY CBH CBJ SINGLE n 1.493 0.0100 1.493 0.0100 +7DY CAQ NAG SINGLE n 1.338 0.0100 1.338 0.0100 +7DY CBJ FAD SINGLE n 1.323 0.0200 1.323 0.0200 +7DY CBJ FAB SINGLE n 1.323 0.0200 1.323 0.0200 +7DY NAG CAK SINGLE n 1.462 0.0114 1.462 0.0114 +7DY CAK CAN SINGLE n 1.520 0.0171 1.520 0.0171 +7DY CAK CAJ SINGLE n 1.548 0.0140 1.548 0.0140 +7DY CAL CAO SINGLE n 1.509 0.0100 1.509 0.0100 +7DY CAJ CAL SINGLE n 1.537 0.0100 1.537 0.0100 +7DY CAO CAV DOUBLE y 1.390 0.0116 1.390 0.0116 +7DY CAV CBA SINGLE y 1.383 0.0100 1.383 0.0100 +7DY CAO CAW SINGLE y 1.390 0.0116 1.390 0.0116 +7DY CAJ CAM SINGLE n 1.519 0.0113 1.519 0.0113 +7DY CBA CBC DOUBLE y 1.374 0.0120 1.374 0.0120 +7DY CAM CAS SINGLE y 1.387 0.0120 1.387 0.0120 +7DY CAY CAS DOUBLE y 1.383 0.0130 1.383 0.0130 +7DY CBB CAW DOUBLE y 1.383 0.0100 1.383 0.0100 +7DY CAM CAR DOUBLE y 1.385 0.0100 1.385 0.0100 +7DY CBC CBB SINGLE y 1.374 0.0120 1.374 0.0120 +7DY CBC CLAA SINGLE n 1.741 0.0126 1.741 0.0126 +7DY CAZ CAY SINGLE y 1.380 0.0112 1.380 0.0112 +7DY CAR CAX SINGLE y 1.388 0.0100 1.388 0.0100 +7DY CAX CAZ DOUBLE y 1.384 0.0100 1.384 0.0100 +7DY CAX CBE SINGLE n 1.440 0.0100 1.440 0.0100 +7DY CBE NAI TRIPLE n 1.143 0.0104 1.143 0.0104 +7DY CBF H1 SINGLE n 1.085 0.0150 0.944 0.0100 +7DY CBG H2 SINGLE n 1.085 0.0150 0.944 0.0143 +7DY CBI H3 SINGLE n 1.085 0.0150 0.947 0.0200 +7DY CAT H4 SINGLE n 1.092 0.0100 0.974 0.0130 +7DY CAT H5 SINGLE n 1.092 0.0100 0.974 0.0130 +7DY CAT H6 SINGLE n 1.092 0.0100 0.974 0.0130 +7DY CAU H7 SINGLE n 1.092 0.0100 0.974 0.0130 +7DY CAU H8 SINGLE n 1.092 0.0100 0.974 0.0130 +7DY CAU H9 SINGLE n 1.092 0.0100 0.974 0.0130 +7DY NAG H10 SINGLE n 1.013 0.0120 0.860 0.0200 +7DY CAK H11 SINGLE n 1.092 0.0100 0.990 0.0200 +7DY CAN H12 SINGLE n 1.092 0.0100 0.972 0.0148 +7DY CAN H13 SINGLE n 1.092 0.0100 0.972 0.0148 +7DY CAN H14 SINGLE n 1.092 0.0100 0.972 0.0148 +7DY CAJ H15 SINGLE n 1.092 0.0100 0.991 0.0133 +7DY CAR H16 SINGLE n 1.085 0.0150 0.945 0.0132 +7DY CAZ H17 SINGLE n 1.085 0.0150 0.943 0.0163 +7DY CAY H18 SINGLE n 1.085 0.0150 0.938 0.0100 +7DY CAS H19 SINGLE n 1.085 0.0150 0.944 0.0143 +7DY CAL H20 SINGLE n 1.092 0.0100 0.983 0.0163 +7DY CAL H21 SINGLE n 1.092 0.0100 0.983 0.0163 +7DY CAV H22 SINGLE n 1.085 0.0150 0.944 0.0143 +7DY CBA H23 SINGLE n 1.085 0.0150 0.939 0.0151 +7DY CBB H24 SINGLE n 1.085 0.0150 0.939 0.0151 +7DY CAW H25 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -162,114 +229,115 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7DY CBD CBF CBG 118.212 1.50 -7DY CBD CBF H1 121.696 1.50 -7DY CBG CBF H1 120.091 1.88 -7DY CBF CBG CBH 120.623 1.50 -7DY CBF CBG H2 119.574 1.50 -7DY CBH CBG H2 119.803 1.50 -7DY CBI CBH CBG 117.460 1.50 -7DY CBI CBH CBJ 121.404 1.51 -7DY CBG CBH CBJ 121.136 1.50 -7DY FAC CBJ CBH 112.783 1.50 -7DY FAC CBJ FAD 105.974 1.50 -7DY FAC CBJ FAB 105.974 1.50 -7DY CBH CBJ FAD 112.783 1.50 -7DY CBH CBJ FAB 112.783 1.50 -7DY FAD CBJ FAB 105.974 1.50 -7DY NAH CBI CBH 122.895 1.50 -7DY NAH CBI H3 118.575 1.50 -7DY CBH CBI H3 118.530 1.50 -7DY CBD NAH CBI 116.644 1.50 -7DY OAE CBD NAH 117.855 2.62 -7DY OAE CBD CBF 117.980 3.00 -7DY NAH CBD CBF 124.165 1.50 -7DY CAP OAE CBD 117.287 1.50 -7DY CAT CAP OAE 108.344 3.00 -7DY CAT CAP CAU 111.780 1.50 -7DY CAT CAP CAQ 111.511 2.91 -7DY OAE CAP CAU 108.344 3.00 -7DY OAE CAP CAQ 110.354 2.51 -7DY CAU CAP CAQ 111.511 2.91 -7DY CAP CAT H4 109.472 1.50 -7DY CAP CAT H5 109.472 1.50 -7DY CAP CAT H6 109.472 1.50 -7DY H4 CAT H5 109.441 1.50 -7DY H4 CAT H6 109.441 1.50 -7DY H5 CAT H6 109.441 1.50 -7DY CAP CAU H7 109.472 1.50 -7DY CAP CAU H8 109.472 1.50 -7DY CAP CAU H9 109.472 1.50 -7DY H7 CAU H8 109.441 1.50 -7DY H7 CAU H9 109.441 1.50 -7DY H8 CAU H9 109.441 1.50 -7DY CAP CAQ OAF 121.347 3.00 -7DY CAP CAQ NAG 115.939 1.98 -7DY OAF CAQ NAG 122.713 1.50 -7DY CAQ NAG CAK 123.696 1.63 -7DY CAQ NAG H10 118.752 1.94 -7DY CAK NAG H10 117.552 3.00 -7DY NAG CAK CAN 109.783 1.50 -7DY NAG CAK CAJ 111.308 2.28 -7DY NAG CAK H11 108.194 1.50 -7DY CAN CAK CAJ 112.539 1.95 -7DY CAN CAK H11 107.146 1.50 -7DY CAJ CAK H11 109.415 2.64 -7DY CAK CAN H12 109.520 1.50 -7DY CAK CAN H13 109.520 1.50 -7DY CAK CAN H14 109.520 1.50 -7DY H12 CAN H13 109.386 1.50 -7DY H12 CAN H14 109.386 1.50 -7DY H13 CAN H14 109.386 1.50 -7DY CAK CAJ CAL 111.094 2.85 -7DY CAK CAJ CAM 110.887 2.26 -7DY CAK CAJ H15 107.659 1.92 -7DY CAL CAJ CAM 111.166 1.50 -7DY CAL CAJ H15 107.531 1.53 -7DY CAM CAJ H15 107.644 1.50 -7DY CAJ CAM CAS 120.715 1.50 -7DY CAJ CAM CAR 120.715 1.50 -7DY CAS CAM CAR 118.571 1.50 -7DY CAM CAR CAX 121.239 1.50 -7DY CAM CAR H16 118.878 1.50 -7DY CAX CAR H16 119.883 1.50 -7DY CAR CAX CAZ 120.504 1.50 -7DY CAR CAX CBE 119.522 1.50 -7DY CAZ CAX CBE 119.981 1.50 -7DY CAX CBE NAI 177.968 1.50 -7DY CAY CAZ CAX 119.230 1.50 -7DY CAY CAZ H17 120.145 1.50 -7DY CAX CAZ H17 120.625 1.50 -7DY CAS CAY CAZ 120.139 1.50 -7DY CAS CAY H18 119.930 1.50 -7DY CAZ CAY H18 119.930 1.50 -7DY CAM CAS CAY 120.310 1.50 -7DY CAM CAS H19 119.741 1.50 -7DY CAY CAS H19 119.949 1.50 -7DY CAO CAL CAJ 115.113 2.58 -7DY CAO CAL H20 108.639 1.50 -7DY CAO CAL H21 108.639 1.50 -7DY CAJ CAL H20 108.473 1.50 -7DY CAJ CAL H21 108.473 1.50 -7DY H20 CAL H21 107.403 1.50 -7DY CAL CAO CAV 121.074 1.50 -7DY CAL CAO CAW 121.074 1.50 -7DY CAV CAO CAW 117.852 1.50 -7DY CAO CAV CBA 121.402 1.50 -7DY CAO CAV H22 119.287 1.50 -7DY CBA CAV H22 119.311 1.50 -7DY CAV CBA CBC 119.041 1.50 -7DY CAV CBA H23 120.507 1.50 -7DY CBC CBA H23 120.452 1.50 -7DY CBA CBC CBB 121.262 1.50 -7DY CBA CBC CLAA 119.369 1.50 -7DY CBB CBC CLAA 119.369 1.50 -7DY CAW CBB CBC 119.041 1.50 -7DY CAW CBB H24 120.507 1.50 -7DY CBC CBB H24 120.452 1.50 -7DY CAO CAW CBB 121.402 1.50 -7DY CAO CAW H25 119.287 1.50 -7DY CBB CAW H25 119.311 1.50 +7DY CBD CBF CBG 117.482 1.50 +7DY CBD CBF H1 121.892 1.50 +7DY CBG CBF H1 120.626 3.00 +7DY CBF CBG CBH 120.564 1.50 +7DY CBF CBG H2 119.119 2.55 +7DY CBH CBG H2 120.317 1.50 +7DY CBI CBH CBG 118.313 1.50 +7DY CBI CBH CBJ 120.767 1.50 +7DY CBG CBH CBJ 120.920 1.50 +7DY FAC CBJ CBH 112.357 1.50 +7DY FAC CBJ FAD 105.767 3.00 +7DY FAC CBJ FAB 105.767 3.00 +7DY CBH CBJ FAD 112.357 1.50 +7DY CBH CBJ FAB 112.357 1.50 +7DY FAD CBJ FAB 105.767 3.00 +7DY NAH CBI CBH 122.845 1.50 +7DY NAH CBI H3 118.273 1.50 +7DY CBH CBI H3 118.883 1.50 +7DY CBD NAH CBI 116.714 1.50 +7DY OAE CBD NAH 118.165 3.00 +7DY OAE CBD CBF 117.752 3.00 +7DY NAH CBD CBF 124.082 1.50 +7DY CAP OAE CBD 117.237 2.45 +7DY CAT CAP OAE 108.338 3.00 +7DY CAT CAP CAU 111.640 1.50 +7DY CAT CAP CAQ 110.157 1.50 +7DY OAE CAP CAU 108.338 3.00 +7DY OAE CAP CAQ 110.111 3.00 +7DY CAU CAP CAQ 110.157 1.50 +7DY CAP CAT H4 109.476 1.50 +7DY CAP CAT H5 109.476 1.50 +7DY CAP CAT H6 109.476 1.50 +7DY H4 CAT H5 109.423 1.92 +7DY H4 CAT H6 109.423 1.92 +7DY H5 CAT H6 109.423 1.92 +7DY CAP CAU H7 109.476 1.50 +7DY CAP CAU H8 109.476 1.50 +7DY CAP CAU H9 109.476 1.50 +7DY H7 CAU H8 109.423 1.92 +7DY H7 CAU H9 109.423 1.92 +7DY H8 CAU H9 109.423 1.92 +7DY CAP CAQ OAF 121.164 3.00 +7DY CAP CAQ NAG 116.123 3.00 +7DY OAF CAQ NAG 122.713 1.64 +7DY CAQ NAG CAK 123.526 3.00 +7DY CAQ NAG H10 118.805 3.00 +7DY CAK NAG H10 117.653 3.00 +7DY NAG CAK CAN 109.815 2.23 +7DY NAG CAK CAJ 109.188 3.00 +7DY NAG CAK H11 108.053 1.50 +7DY CAN CAK CAJ 114.377 1.50 +7DY CAN CAK H11 107.245 2.01 +7DY CAJ CAK H11 109.415 3.00 +7DY CAK CAN H12 109.542 1.50 +7DY CAK CAN H13 109.542 1.50 +7DY CAK CAN H14 109.542 1.50 +7DY H12 CAN H13 109.365 1.60 +7DY H12 CAN H14 109.365 1.60 +7DY H13 CAN H14 109.365 1.60 +7DY CAK CAJ CAL 110.837 3.00 +7DY CAK CAJ CAM 111.271 3.00 +7DY CAK CAJ H15 107.574 3.00 +7DY CAL CAJ CAM 110.572 3.00 +7DY CAL CAJ H15 107.717 1.50 +7DY CAM CAJ H15 107.649 1.50 +7DY CAJ CAM CAS 120.747 1.81 +7DY CAJ CAM CAR 120.747 1.81 +7DY CAS CAM CAR 118.505 1.50 +7DY CAM CAR CAX 121.079 1.50 +7DY CAM CAR H16 118.861 1.50 +7DY CAX CAR H16 120.060 1.50 +7DY CAR CAX CAZ 120.578 1.50 +7DY CAR CAX CBE 119.473 1.50 +7DY CAZ CAX CBE 119.949 1.50 +7DY CAX CBE NAI 180.000 3.00 +7DY CAY CAZ CAX 119.109 1.50 +7DY CAY CAZ H17 120.231 1.50 +7DY CAX CAZ H17 120.660 1.50 +7DY CAS CAY CAZ 120.219 1.50 +7DY CAS CAY H18 119.890 1.50 +7DY CAZ CAY H18 119.890 1.50 +7DY CAM CAS CAY 120.512 1.50 +7DY CAM CAS H19 119.650 1.50 +7DY CAY CAS H19 119.838 1.50 +7DY CAO CAL CAJ 115.246 3.00 +7DY CAO CAL H20 108.646 1.50 +7DY CAO CAL H21 108.646 1.50 +7DY CAJ CAL H20 108.455 1.50 +7DY CAJ CAL H21 108.455 1.50 +7DY H20 CAL H21 107.488 1.50 +7DY CAL CAO CAV 121.034 1.69 +7DY CAL CAO CAW 121.034 1.69 +7DY CAV CAO CAW 117.932 1.50 +7DY CAO CAV CBA 121.329 1.50 +7DY CAO CAV H22 119.327 1.50 +7DY CBA CAV H22 119.345 1.50 +7DY CAV CBA CBC 119.070 1.50 +7DY CAV CBA H23 120.477 1.50 +7DY CBC CBA H23 120.453 1.50 +7DY CBA CBC CBB 121.262 1.50 +7DY CBA CBC CLAA 119.374 1.50 +7DY CBB CBC CLAA 119.374 1.50 +7DY CAW CBB CBC 119.070 1.50 +7DY CAW CBB H24 120.477 1.50 +7DY CBC CBB H24 120.453 1.50 +7DY CAO CAW CBB 121.329 1.50 +7DY CAO CAW H25 119.327 1.50 +7DY CBB CAW H25 119.345 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -280,38 +348,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7DY const_57 CBD CBF CBG CBH 0.000 10.0 2 -7DY const_43 OAE CBD CBF CBG 180.000 10.0 2 -7DY sp3_sp3_10 CAT CAP OAE CBD 180.000 10.0 3 -7DY sp3_sp3_4 OAE CAP CAT H4 60.000 10.0 3 -7DY sp3_sp3_19 CAT CAP CAU H7 -60.000 10.0 3 -7DY sp2_sp3_2 OAF CAQ CAP CAT 120.000 10.0 6 -7DY sp2_sp2_3 CAP CAQ NAG CAK 180.000 5.0 2 -7DY sp2_sp3_13 CAQ NAG CAK CAN 0.000 10.0 6 -7DY sp3_sp3_22 NAG CAK CAN H12 180.000 10.0 3 -7DY sp3_sp3_31 CAL CAJ CAK NAG 180.000 10.0 3 -7DY sp2_sp3_25 CAS CAM CAJ CAK 150.000 10.0 6 -7DY sp3_sp3_40 CAK CAJ CAL CAO 180.000 10.0 3 -7DY const_54 CBF CBG CBH CBJ 180.000 10.0 2 -7DY const_67 CAJ CAM CAR CAX 180.000 10.0 2 -7DY const_sp2_sp2_3 CAJ CAM CAS CAY 180.000 5.0 2 -7DY const_18 CAM CAR CAX CBE 180.000 10.0 2 -7DY other_tor_1 NAI CBE CAX CAR 90.000 10.0 1 -7DY const_15 CBE CAX CAZ CAY 180.000 10.0 2 -7DY const_sp2_sp2_9 CAS CAY CAZ CAX 0.000 5.0 2 -7DY const_sp2_sp2_5 CAM CAS CAY CAZ 0.000 5.0 2 -7DY sp2_sp3_20 CAV CAO CAL CAJ -90.000 10.0 6 -7DY const_23 CAL CAO CAV CBA 180.000 10.0 2 -7DY const_63 CAL CAO CAW CBB 180.000 10.0 2 -7DY sp2_sp3_7 CBI CBH CBJ FAC 150.000 10.0 6 -7DY const_51 CBJ CBH CBI NAH 180.000 10.0 2 -7DY const_25 CAO CAV CBA CBC 0.000 10.0 2 -7DY const_30 CAV CBA CBC CLAA 180.000 10.0 2 -7DY const_34 CAW CBB CBC CLAA 180.000 10.0 2 -7DY const_37 CAO CAW CBB CBC 0.000 10.0 2 -7DY const_47 CBH CBI NAH CBD 0.000 10.0 2 -7DY const_46 OAE CBD NAH CBI 180.000 10.0 2 -7DY sp2_sp2_1 NAH CBD OAE CAP 180.000 5.0 2 +7DY const_0 CBD CBF CBG CBH 0.000 0.0 1 +7DY const_1 OAE CBD CBF CBG 180.000 0.0 1 +7DY sp2_sp3_1 CAT CAP OAE CBD 180.000 20.0 3 +7DY sp3_sp3_1 OAE CAP CAT H4 60.000 10.0 3 +7DY sp3_sp3_2 CAT CAP CAU H7 -60.000 10.0 3 +7DY sp2_sp3_2 OAF CAQ CAP CAT 120.000 20.0 6 +7DY sp2_sp2_1 CAP CAQ NAG CAK 180.000 5.0 2 +7DY sp2_sp3_3 CAQ NAG CAK CAN 0.000 20.0 6 +7DY sp3_sp3_3 NAG CAK CAN H12 180.000 10.0 3 +7DY sp3_sp3_4 CAL CAJ CAK NAG 180.000 10.0 3 +7DY sp2_sp3_4 CAS CAM CAJ CAK 150.000 20.0 6 +7DY sp3_sp3_5 CAK CAJ CAL CAO 180.000 10.0 3 +7DY const_2 CBF CBG CBH CBJ 180.000 0.0 1 +7DY const_3 CAJ CAM CAR CAX 180.000 0.0 1 +7DY const_4 CAJ CAM CAS CAY 180.000 0.0 1 +7DY const_5 CAM CAR CAX CBE 180.000 0.0 1 +7DY const_6 CBE CAX CAZ CAY 180.000 0.0 1 +7DY const_7 CAS CAY CAZ CAX 0.000 0.0 1 +7DY const_8 CAM CAS CAY CAZ 0.000 0.0 1 +7DY sp2_sp3_5 CAV CAO CAL CAJ -90.000 20.0 6 +7DY const_9 CAL CAO CAV CBA 180.000 0.0 1 +7DY const_10 CAL CAO CAW CBB 180.000 0.0 1 +7DY sp2_sp3_6 CBI CBH CBJ FAC 150.000 20.0 6 +7DY const_11 CBJ CBH CBI NAH 180.000 0.0 1 +7DY const_12 CAO CAV CBA CBC 0.000 0.0 1 +7DY const_13 CAV CBA CBC CLAA 180.000 0.0 1 +7DY const_14 CAW CBB CBC CLAA 180.000 0.0 1 +7DY const_15 CAO CAW CBB CBC 0.000 0.0 1 +7DY const_16 CBH CBI NAH CBD 0.000 0.0 1 +7DY const_17 OAE CBD NAH CBI 180.000 0.0 1 +7DY sp2_sp2_2 NAH CBD OAE CAP 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -320,77 +388,104 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -7DY chir_1 CBJ FAC FAD FAB both -7DY chir_2 CAP OAE CAQ CAT both -7DY chir_3 CAK NAG CAJ CAN positive -7DY chir_4 CAJ CAK CAM CAL positive +7DY chir_1 CAK NAG CAJ CAN positive +7DY chir_2 CAJ CAK CAM CAL positive +7DY chir_3 CBJ FAC FAD FAB both +7DY chir_4 CAP OAE CAQ CAT both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -7DY plan-1 CBD 0.020 -7DY plan-1 CBF 0.020 -7DY plan-1 CBG 0.020 -7DY plan-1 CBH 0.020 -7DY plan-1 CBI 0.020 -7DY plan-1 CBJ 0.020 -7DY plan-1 H1 0.020 -7DY plan-1 H2 0.020 -7DY plan-1 H3 0.020 -7DY plan-1 NAH 0.020 -7DY plan-1 OAE 0.020 -7DY plan-2 CAJ 0.020 -7DY plan-2 CAM 0.020 -7DY plan-2 CAR 0.020 -7DY plan-2 CAS 0.020 -7DY plan-2 CAX 0.020 -7DY plan-2 CAY 0.020 -7DY plan-2 CAZ 0.020 -7DY plan-2 CBE 0.020 -7DY plan-2 H16 0.020 -7DY plan-2 H17 0.020 -7DY plan-2 H18 0.020 -7DY plan-2 H19 0.020 -7DY plan-3 CAL 0.020 -7DY plan-3 CAO 0.020 -7DY plan-3 CAV 0.020 -7DY plan-3 CAW 0.020 -7DY plan-3 CBA 0.020 -7DY plan-3 CBB 0.020 -7DY plan-3 CBC 0.020 -7DY plan-3 CLAA 0.020 -7DY plan-3 H22 0.020 -7DY plan-3 H23 0.020 -7DY plan-3 H24 0.020 -7DY plan-3 H25 0.020 -7DY plan-4 CAP 0.020 -7DY plan-4 CAQ 0.020 -7DY plan-4 NAG 0.020 -7DY plan-4 OAF 0.020 -7DY plan-5 CAK 0.020 -7DY plan-5 CAQ 0.020 -7DY plan-5 H10 0.020 -7DY plan-5 NAG 0.020 +7DY plan-1 CBD 0.020 +7DY plan-1 CBF 0.020 +7DY plan-1 CBG 0.020 +7DY plan-1 CBH 0.020 +7DY plan-1 CBI 0.020 +7DY plan-1 CBJ 0.020 +7DY plan-1 H1 0.020 +7DY plan-1 H2 0.020 +7DY plan-1 H3 0.020 +7DY plan-1 NAH 0.020 +7DY plan-1 OAE 0.020 +7DY plan-2 CAJ 0.020 +7DY plan-2 CAM 0.020 +7DY plan-2 CAR 0.020 +7DY plan-2 CAS 0.020 +7DY plan-2 CAX 0.020 +7DY plan-2 CAY 0.020 +7DY plan-2 CAZ 0.020 +7DY plan-2 CBE 0.020 +7DY plan-2 H16 0.020 +7DY plan-2 H17 0.020 +7DY plan-2 H18 0.020 +7DY plan-2 H19 0.020 +7DY plan-3 CAL 0.020 +7DY plan-3 CAO 0.020 +7DY plan-3 CAV 0.020 +7DY plan-3 CAW 0.020 +7DY plan-3 CBA 0.020 +7DY plan-3 CBB 0.020 +7DY plan-3 CBC 0.020 +7DY plan-3 CLAA 0.020 +7DY plan-3 H22 0.020 +7DY plan-3 H23 0.020 +7DY plan-3 H24 0.020 +7DY plan-3 H25 0.020 +7DY plan-4 CAP 0.020 +7DY plan-4 CAQ 0.020 +7DY plan-4 NAG 0.020 +7DY plan-4 OAF 0.020 +7DY plan-5 CAK 0.020 +7DY plan-5 CAQ 0.020 +7DY plan-5 H10 0.020 +7DY plan-5 NAG 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7DY ring-1 CBF YES +7DY ring-1 CBG YES +7DY ring-1 CBH YES +7DY ring-1 CBI YES +7DY ring-1 NAH YES +7DY ring-1 CBD YES +7DY ring-2 CAM YES +7DY ring-2 CAR YES +7DY ring-2 CAX YES +7DY ring-2 CAZ YES +7DY ring-2 CAY YES +7DY ring-2 CAS YES +7DY ring-3 CAO YES +7DY ring-3 CAV YES +7DY ring-3 CBA YES +7DY ring-3 CBC YES +7DY ring-3 CBB YES +7DY ring-3 CAW YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -7DY SMILES ACDLabs 12.01 c1cc(C(F)(F)F)cnc1OC(C)(C(NC(C)C(c2cc(C#N)ccc2)Cc3ccc(cc3)Cl)=O)C -7DY InChI InChI 1.03 InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1 -7DY InChIKey InChI 1.03 QLYKJCMUNUWAGO-GAJHUEQPSA-N -7DY SMILES_CANONICAL CACTVS 3.385 C[C@H](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc2ccc(Cl)cc2)c3cccc(c3)C#N -7DY SMILES CACTVS 3.385 C[CH](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[CH](Cc2ccc(Cl)cc2)c3cccc(c3)C#N -7DY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C[C@@H]([C@@H](Cc1ccc(cc1)Cl)c2cccc(c2)C#N)NC(=O)C(C)(C)Oc3ccc(cn3)C(F)(F)F -7DY SMILES "OpenEye OEToolkits" 2.0.6 CC(C(Cc1ccc(cc1)Cl)c2cccc(c2)C#N)NC(=O)C(C)(C)Oc3ccc(cn3)C(F)(F)F +7DY SMILES ACDLabs 12.01 "c1cc(C(F)(F)F)cnc1OC(C)(C(NC(C)C(c2cc(C#N)ccc2)Cc3ccc(cc3)Cl)=O)C" +7DY InChI InChI 1.03 "InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1" +7DY InChIKey InChI 1.03 QLYKJCMUNUWAGO-GAJHUEQPSA-N +7DY SMILES_CANONICAL CACTVS 3.385 "C[C@H](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc2ccc(Cl)cc2)c3cccc(c3)C#N" +7DY SMILES CACTVS 3.385 "C[CH](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[CH](Cc2ccc(Cl)cc2)c3cccc(c3)C#N" +7DY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]([C@@H](Cc1ccc(cc1)Cl)c2cccc(c2)C#N)NC(=O)C(C)(C)Oc3ccc(cn3)C(F)(F)F" +7DY SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(Cc1ccc(cc1)Cl)c2cccc(c2)C#N)NC(=O)C(C)(C)Oc3ccc(cn3)C(F)(F)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7DY acedrg 243 "dictionary generator" -7DY acedrg_database 11 "data source" -7DY rdkit 2017.03.2 "Chemoinformatics tool" -7DY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7DY acedrg 326 "dictionary generator" +7DY acedrg_database 12 "data source" +7DY rdkit 2023.03.3 "Chemoinformatics tool" +7DY servalcat 0.4.120 'optimization tool' diff --git a/7/7E4.cif b/7/7E4.cif index b3c3d5c0b..83e15b908 100644 --- a/7/7E4.cif +++ b/7/7E4.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,177 +7,256 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -7E4 7E4 "11-[(2~{S})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid" NON-POLYMER 72 39 . -# +7E4 7E4 "11-[(2~{S})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid" NON-POLYMER 72 39 . + data_comp_7E4 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7E4 C2 C C 0 -1.386 -45.744 -20.817 -7E4 C3 C CH2 0 -1.467 -47.222 -21.159 -7E4 C4 C CH2 0 -1.144 -47.556 -22.584 -7E4 C5 C CH2 0 -2.210 -47.082 -23.560 -7E4 C6 C CH2 0 -2.069 -47.639 -24.957 -7E4 C7 C CH2 0 -0.978 -46.995 -25.779 -7E4 C8 C CH2 0 -1.377 -45.688 -26.423 -7E4 C11 C CSP 0 -0.033 -42.839 -25.814 -7E4 C12 C CSP 0 0.142 -42.323 -24.752 -7E4 C15 C CR16 0 1.434 -40.391 -21.794 -7E4 C16 C CR56 0 0.423 -40.655 -20.872 -7E4 C17 C CH2 0 0.300 -40.175 -19.450 -7E4 C18 C CH1 0 -0.844 -41.025 -18.863 -7E4 C19 C CH2 0 -1.621 -41.592 -20.068 -7E4 C21 C CR16 0 -0.761 -42.005 -22.495 -7E4 N22 N NH1 0 -0.346 -42.085 -17.956 -7E4 C23 C CR6 0 -0.805 -42.286 -16.716 -7E4 C27 C CR66 0 -1.770 -43.678 -14.967 -7E4 C30 C CR16 0 -1.869 -45.906 -16.671 -7E4 C31 C CR16 0 -1.373 -44.728 -17.150 -7E4 C32 C CR66 0 -1.309 -43.580 -16.313 -7E4 C33 C CR6 0 -1.207 -40.296 -13.669 -7E4 C34 C CR16 0 -0.540 -40.352 -12.454 -7E4 C35 C CR16 0 -0.518 -39.245 -11.633 -7E4 C36 C CR16 0 -1.166 -38.094 -12.043 -7E4 C38 C CR16 0 -1.833 -39.092 -13.999 -7E4 O1 O O 0 -0.278 -45.178 -20.906 -7E4 C9 C CH2 0 -0.237 -44.949 -27.110 -7E4 C10 C CH2 0 -0.388 -43.430 -27.110 -7E4 C13 C CR6 0 0.243 -41.755 -23.434 -7E4 C20 C CR56 0 -0.664 -41.455 -21.222 -7E4 C14 C CR16 0 1.343 -40.947 -23.086 -7E4 C29 C CR16 0 -2.323 -45.997 -15.342 -7E4 C28 C CR16 0 -2.277 -44.915 -14.508 -7E4 N26 N NRD6 0 -1.735 -42.607 -14.111 -7E4 C25 C CR6 0 -1.252 -41.468 -14.579 -7E4 N24 N NRD6 0 -0.785 -41.273 -15.852 -7E4 N37 N NRD6 0 -1.824 -37.993 -13.209 -7E4 O2 O OC -1 -2.430 -45.163 -20.462 -7E4 H1 H H 0 -2.373 -47.537 -20.957 -7E4 H2 H H 0 -0.848 -47.708 -20.573 -7E4 H3 H H 0 -1.043 -48.527 -22.672 -7E4 H4 H H 0 -0.288 -47.144 -22.826 -7E4 H5 H H 0 -2.179 -46.103 -23.608 -7E4 H6 H H 0 -3.091 -47.334 -23.210 -7E4 H7 H H 0 -2.923 -47.527 -25.427 -7E4 H8 H H 0 -1.889 -48.602 -24.896 -7E4 H9 H H 0 -0.704 -47.621 -26.482 -7E4 H10 H H 0 -0.201 -46.838 -25.201 -7E4 H11 H H 0 -1.763 -45.105 -25.735 -7E4 H12 H H 0 -2.077 -45.867 -27.086 -7E4 H13 H H 0 2.169 -39.849 -21.554 -7E4 H14 H H 0 1.136 -40.321 -18.955 -7E4 H15 H H 0 0.080 -39.218 -19.418 -7E4 H16 H H 0 -1.450 -40.422 -18.361 -7E4 H17 H H 0 -2.443 -41.079 -20.229 -7E4 H18 H H 0 -1.863 -42.532 -19.919 -7E4 H19 H H 0 -1.504 -42.545 -22.715 -7E4 H20 H H 0 0.286 -42.614 -18.244 -7E4 H21 H H 0 -1.908 -46.663 -17.233 -7E4 H22 H H 0 -1.069 -44.675 -18.047 -7E4 H23 H H 0 -0.103 -41.145 -12.191 -7E4 H24 H H 0 -0.067 -39.273 -10.806 -7E4 H25 H H 0 -1.147 -37.341 -11.478 -7E4 H26 H H 0 -2.290 -39.041 -14.823 -7E4 H27 H H 0 -0.177 -45.258 -28.039 -7E4 H28 H H 0 0.606 -45.180 -26.666 -7E4 H29 H H 0 0.191 -43.043 -27.804 -7E4 H30 H H 0 -1.319 -43.194 -27.321 -7E4 H31 H H 0 2.033 -40.772 -23.725 -7E4 H32 H H 0 -2.665 -46.817 -15.020 -7E4 H33 H H 0 -2.585 -44.989 -13.619 +7E4 C2 C1 C C 0 11.002 1.580 -3.710 +7E4 C3 C2 C CH2 0 11.022 1.885 -2.223 +7E4 C4 C3 C CH2 0 10.264 0.879 -1.366 +7E4 C5 C4 C CH2 0 10.218 1.211 0.135 +7E4 C6 C5 C CH2 0 9.406 0.261 1.017 +7E4 C7 C6 C CH2 0 7.895 0.493 1.075 +7E4 C8 C7 C CH2 0 7.063 -0.628 1.700 +7E4 C11 C8 C CSP 0 3.426 -0.729 0.347 +7E4 C12 C9 C CSP 0 2.241 -0.606 0.399 +7E4 C15 C10 C CR16 0 -1.129 0.197 1.782 +7E4 C16 C11 C CR56 0 -1.941 -0.210 0.732 +7E4 C17 C12 C CH2 0 -3.439 -0.165 0.647 +7E4 C18 C13 C CH1 0 -3.766 -0.532 -0.819 +7E4 C19 C14 C CH2 0 -2.460 -1.114 -1.412 +7E4 C21 C15 C CR16 0 -0.015 -0.883 -0.550 +7E4 N22 N1 N NH1 0 -4.923 -1.412 -0.911 +7E4 C23 C16 C CR6 0 -6.241 -1.131 -0.671 +7E4 C27 C17 C CR66 0 -8.585 -1.721 -0.370 +7E4 C30 C18 C CR16 0 -8.099 -4.433 -0.837 +7E4 C31 C19 C CR16 0 -7.052 -3.550 -0.882 +7E4 C32 C20 C CR66 0 -7.267 -2.164 -0.648 +7E4 C33 C21 C CR6 0 -8.172 1.895 0.089 +7E4 C34 C22 C CR16 0 -7.183 2.871 0.057 +7E4 C35 C23 C CR16 0 -7.490 4.183 0.300 +7E4 C36 C24 C CR16 0 -8.789 4.520 0.578 +7E4 C38 C25 C CR16 0 -9.463 2.342 0.381 +7E4 O1 O1 O O 0 11.852 0.785 -4.163 +7E4 C9 C26 C CH2 0 5.537 -0.477 1.634 +7E4 C10 C27 C CH2 0 4.881 -0.887 0.311 +7E4 C13 C28 C CR6 0 0.812 -0.472 0.501 +7E4 C20 C29 C CR56 0 -1.389 -0.744 -0.424 +7E4 C14 C30 C CR16 0 0.242 0.063 1.661 +7E4 C29 C31 C CR16 0 -9.395 -3.983 -0.561 +7E4 C28 C32 C CR16 0 -9.640 -2.661 -0.334 +7E4 N26 N2 N N20 0 -8.878 -0.400 -0.132 +7E4 C25 C33 C CR6 0 -7.874 0.451 -0.170 +7E4 N24 N3 N N20 0 -6.577 0.136 -0.425 +7E4 N37 N4 N N20 0 -9.783 3.629 0.624 +7E4 O2 O2 O OC -1 10.134 2.136 -4.416 +7E4 H1 H1 H H 0 11.957 1.916 -1.926 +7E4 H2 H2 H H 0 10.637 2.777 -2.085 +7E4 H3 H3 H H 0 9.342 0.811 -1.699 +7E4 H4 H4 H H 0 10.677 -0.005 -1.474 +7E4 H5 H5 H H 0 11.139 1.228 0.474 +7E4 H6 H6 H H 0 9.858 2.121 0.242 +7E4 H7 H7 H H 0 9.568 -0.660 0.712 +7E4 H8 H8 H H 0 9.757 0.322 1.932 +7E4 H9 H9 H H 0 7.568 0.648 0.161 +7E4 H10 H10 H H 0 7.730 1.317 1.583 +7E4 H11 H11 H H 0 7.311 -1.476 1.268 +7E4 H12 H12 H H 0 7.320 -0.706 2.645 +7E4 H13 H13 H H 0 -1.511 0.560 2.567 +7E4 H14 H14 H H 0 -3.773 0.733 0.861 +7E4 H15 H15 H H 0 -3.842 -0.811 1.267 +7E4 H16 H16 H H 0 -3.966 0.305 -1.302 +7E4 H17 H17 H H 0 -2.518 -2.089 -1.508 +7E4 H18 H18 H H 0 -2.272 -0.718 -2.291 +7E4 H19 H19 H H 0 0.353 -1.245 -1.335 +7E4 H20 H20 H H 0 -4.746 -2.218 -1.165 +7E4 H21 H21 H H 0 -7.945 -5.352 -0.993 +7E4 H22 H22 H H 0 -6.189 -3.870 -1.069 +7E4 H23 H23 H H 0 -6.293 2.635 -0.134 +7E4 H24 H24 H H 0 -6.820 4.843 0.278 +7E4 H25 H25 H H 0 -8.995 5.424 0.744 +7E4 H26 H26 H H 0 -10.162 1.711 0.414 +7E4 H27 H27 H H 0 5.144 -1.017 2.354 +7E4 H28 H28 H H 0 5.304 0.460 1.820 +7E4 H29 H29 H H 0 5.095 -1.823 0.118 +7E4 H30 H30 H H 0 5.245 -0.341 -0.416 +7E4 H31 H31 H H 0 0.800 0.339 2.371 +7E4 H32 H32 H H 0 -10.108 -4.600 -0.532 +7E4 H33 H33 H H 0 -10.517 -2.369 -0.147 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7E4 C2 C(CCHH)(O)2 +7E4 C3 C(CCHH)(COO)(H)2 +7E4 C4 C(CCHH)2(H)2 +7E4 C5 C(CCHH)2(H)2 +7E4 C6 C(CCHH)2(H)2 +7E4 C7 C(CCHH)2(H)2 +7E4 C8 C(CCHH)2(H)2 +7E4 C11 C(CC[6a])(CCHH) +7E4 C12 C(C[6a]C[6a]2)(CC) +7E4 C15 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,2|C<4>,2|H<1>} +7E4 C16 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HH){1|C<3>,1|N<3>,5|H<1>} +7E4 C17 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(H)2{2|C<3>,3|H<1>} +7E4 C18 C[5](C[5]C[5,6a]HH)2(NC[6a]H)(H){2|C<3>} +7E4 C19 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(H)2{2|C<3>,3|H<1>} +7E4 C21 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(H){1|C<3>,2|C<4>,3|H<1>} +7E4 N22 N(C[6a]C[6a,6a]N[6a])(C[5]C[5]2H)(H) +7E4 C23 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(NC[5]H){1|H<1>,1|N<2>,3|C<3>} +7E4 C27 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,1|N<3>,2|C<3>,2|H<1>} +7E4 C30 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +7E4 C31 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|N<2>} +7E4 C32 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]N){2|C<3>,2|H<1>} +7E4 C33 C[6a](C[6a]C[6a]H)(C[6a]N[6a]2)(C[6a]N[6a]H){1|H<1>,3|C<3>} +7E4 C34 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|N<2>} +7E4 C35 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){2|C<3>} +7E4 C36 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +7E4 C38 C[6a](C[6a]C[6a]2)(N[6a]C[6a])(H){1|C<3>,2|H<1>,2|N<2>} +7E4 O1 O(CCO) +7E4 C9 C(CCHH)2(H)2 +7E4 C10 C(CCHH)(CC)(H)2 +7E4 C13 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC){1|C<3>,1|C<4>,1|H<1>} +7E4 C20 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HH){1|C<2>,1|C<3>,1|N<3>,4|H<1>} +7E4 C14 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|H<1>} +7E4 C29 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +7E4 C28 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +7E4 N26 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a]){1|H<1>,5|C<3>} +7E4 C25 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(N[6a]C[6a]){1|N<2>,1|N<3>,2|H<1>,3|C<3>} +7E4 N24 N[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]N){4|C<3>} +7E4 N37 N[6a](C[6a]C[6a]H)2{1|H<1>,2|C<3>} +7E4 O2 O(CCO) +7E4 H1 H(CCCH) +7E4 H2 H(CCCH) +7E4 H3 H(CCCH) +7E4 H4 H(CCCH) +7E4 H5 H(CCCH) +7E4 H6 H(CCCH) +7E4 H7 H(CCCH) +7E4 H8 H(CCCH) +7E4 H9 H(CCCH) +7E4 H10 H(CCCH) +7E4 H11 H(CCCH) +7E4 H12 H(CCCH) +7E4 H13 H(C[6a]C[5,6a]C[6a]) +7E4 H14 H(C[5]C[5,6a]C[5]H) +7E4 H15 H(C[5]C[5,6a]C[5]H) +7E4 H16 H(C[5]C[5]2N) +7E4 H17 H(C[5]C[5,6a]C[5]H) +7E4 H18 H(C[5]C[5,6a]C[5]H) +7E4 H19 H(C[6a]C[5,6a]C[6a]) +7E4 H20 H(NC[6a]C[5]) +7E4 H21 H(C[6a]C[6a]2) +7E4 H22 H(C[6a]C[6a,6a]C[6a]) +7E4 H23 H(C[6a]C[6a]2) +7E4 H24 H(C[6a]C[6a]2) +7E4 H25 H(C[6a]C[6a]N[6a]) +7E4 H26 H(C[6a]C[6a]N[6a]) +7E4 H27 H(CCCH) +7E4 H28 H(CCCH) +7E4 H29 H(CCCH) +7E4 H30 H(CCCH) +7E4 H31 H(C[6a]C[6a]2) +7E4 H32 H(C[6a]C[6a]2) +7E4 H33 H(C[6a]C[6a,6a]C[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7E4 C9 C10 SINGLE n 1.524 0.0200 1.524 0.0200 -7E4 C8 C9 SINGLE n 1.517 0.0200 1.517 0.0200 -7E4 C11 C10 SINGLE n 1.468 0.0104 1.468 0.0104 -7E4 C6 C7 SINGLE n 1.509 0.0200 1.509 0.0200 -7E4 C5 C6 SINGLE n 1.509 0.0200 1.509 0.0200 -7E4 C7 C8 SINGLE n 1.509 0.0200 1.509 0.0200 -7E4 C11 C12 TRIPLE n 1.190 0.0100 1.190 0.0100 -7E4 C4 C5 SINGLE n 1.519 0.0164 1.519 0.0164 -7E4 C3 C4 SINGLE n 1.497 0.0200 1.497 0.0200 -7E4 C12 C13 SINGLE n 1.439 0.0120 1.439 0.0120 -7E4 C2 C3 SINGLE n 1.519 0.0109 1.519 0.0109 -7E4 C13 C14 SINGLE y 1.407 0.0100 1.407 0.0100 -7E4 C21 C13 DOUBLE y 1.390 0.0160 1.390 0.0160 -7E4 C15 C14 DOUBLE y 1.406 0.0118 1.406 0.0118 -7E4 C2 O1 DOUBLE n 1.247 0.0187 1.247 0.0187 -7E4 C21 C20 SINGLE y 1.385 0.0103 1.385 0.0103 -7E4 C15 C16 SINGLE y 1.389 0.0100 1.389 0.0100 -7E4 C16 C20 DOUBLE y 1.389 0.0100 1.389 0.0100 -7E4 C19 C20 SINGLE n 1.506 0.0100 1.506 0.0100 -7E4 C16 C17 SINGLE n 1.506 0.0100 1.506 0.0100 -7E4 C18 C19 SINGLE n 1.541 0.0109 1.541 0.0109 -7E4 C17 C18 SINGLE n 1.541 0.0109 1.541 0.0109 -7E4 C18 N22 SINGLE n 1.475 0.0200 1.475 0.0200 -7E4 N22 C23 SINGLE n 1.335 0.0100 1.335 0.0100 -7E4 C23 N24 SINGLE y 1.325 0.0142 1.325 0.0142 -7E4 C25 N24 DOUBLE y 1.365 0.0104 1.365 0.0104 -7E4 C38 N37 DOUBLE y 1.342 0.0200 1.342 0.0200 -7E4 C36 N37 SINGLE y 1.336 0.0134 1.336 0.0134 -7E4 C23 C32 DOUBLE y 1.443 0.0100 1.443 0.0100 -7E4 C33 C38 SINGLE y 1.387 0.0184 1.387 0.0184 -7E4 C35 C36 DOUBLE y 1.374 0.0152 1.374 0.0152 -7E4 C33 C25 SINGLE n 1.485 0.0100 1.485 0.0100 -7E4 C33 C34 DOUBLE y 1.382 0.0112 1.382 0.0112 -7E4 N26 C25 SINGLE y 1.312 0.0141 1.312 0.0141 -7E4 C31 C32 SINGLE y 1.418 0.0111 1.418 0.0111 -7E4 C27 C32 SINGLE y 1.421 0.0100 1.421 0.0100 -7E4 C30 C31 DOUBLE y 1.361 0.0115 1.361 0.0115 -7E4 C34 C35 SINGLE y 1.374 0.0100 1.374 0.0100 -7E4 C27 N26 DOUBLE y 1.367 0.0100 1.367 0.0100 -7E4 C27 C28 SINGLE y 1.410 0.0100 1.410 0.0100 -7E4 C30 C29 SINGLE y 1.401 0.0132 1.401 0.0132 -7E4 C29 C28 DOUBLE y 1.363 0.0103 1.363 0.0103 -7E4 C2 O2 SINGLE n 1.247 0.0187 1.247 0.0187 -7E4 C3 H1 SINGLE n 1.089 0.0100 0.981 0.0185 -7E4 C3 H2 SINGLE n 1.089 0.0100 0.981 0.0185 -7E4 C4 H3 SINGLE n 1.089 0.0100 0.980 0.0160 -7E4 C4 H4 SINGLE n 1.089 0.0100 0.980 0.0160 -7E4 C5 H5 SINGLE n 1.089 0.0100 0.981 0.0163 -7E4 C5 H6 SINGLE n 1.089 0.0100 0.981 0.0163 -7E4 C6 H7 SINGLE n 1.089 0.0100 0.981 0.0163 -7E4 C6 H8 SINGLE n 1.089 0.0100 0.981 0.0163 -7E4 C7 H9 SINGLE n 1.089 0.0100 0.981 0.0163 -7E4 C7 H10 SINGLE n 1.089 0.0100 0.981 0.0163 -7E4 C8 H11 SINGLE n 1.089 0.0100 0.981 0.0163 -7E4 C8 H12 SINGLE n 1.089 0.0100 0.981 0.0163 -7E4 C15 H13 SINGLE n 1.082 0.0130 0.945 0.0189 -7E4 C17 H14 SINGLE n 1.089 0.0100 0.982 0.0165 -7E4 C17 H15 SINGLE n 1.089 0.0100 0.982 0.0165 -7E4 C18 H16 SINGLE n 1.089 0.0100 0.991 0.0166 -7E4 C19 H17 SINGLE n 1.089 0.0100 0.982 0.0165 -7E4 C19 H18 SINGLE n 1.089 0.0100 0.982 0.0165 -7E4 C21 H19 SINGLE n 1.082 0.0130 0.944 0.0200 -7E4 N22 H20 SINGLE n 1.016 0.0100 0.873 0.0200 -7E4 C30 H21 SINGLE n 1.082 0.0130 0.944 0.0184 -7E4 C31 H22 SINGLE n 1.082 0.0130 0.949 0.0200 -7E4 C34 H23 SINGLE n 1.082 0.0130 0.943 0.0105 -7E4 C35 H24 SINGLE n 1.082 0.0130 0.942 0.0155 -7E4 C36 H25 SINGLE n 1.082 0.0130 0.942 0.0166 -7E4 C38 H26 SINGLE n 1.082 0.0130 0.944 0.0103 -7E4 C9 H27 SINGLE n 1.089 0.0100 0.980 0.0146 -7E4 C9 H28 SINGLE n 1.089 0.0100 0.980 0.0146 -7E4 C10 H29 SINGLE n 1.089 0.0100 0.983 0.0183 -7E4 C10 H30 SINGLE n 1.089 0.0100 0.983 0.0183 -7E4 C14 H31 SINGLE n 1.082 0.0130 0.957 0.0200 -7E4 C29 H32 SINGLE n 1.082 0.0130 0.944 0.0200 -7E4 C28 H33 SINGLE n 1.082 0.0130 0.943 0.0197 +7E4 C9 C10 SINGLE n 1.523 0.0200 1.523 0.0200 +7E4 C8 C9 SINGLE n 1.518 0.0200 1.518 0.0200 +7E4 C11 C10 SINGLE n 1.464 0.0100 1.464 0.0100 +7E4 C6 C7 SINGLE n 1.523 0.0122 1.523 0.0122 +7E4 C5 C6 SINGLE n 1.523 0.0122 1.523 0.0122 +7E4 C7 C8 SINGLE n 1.523 0.0122 1.523 0.0122 +7E4 C11 C12 TRIPLE n 1.193 0.0100 1.193 0.0100 +7E4 C4 C5 SINGLE n 1.521 0.0200 1.521 0.0200 +7E4 C3 C4 SINGLE n 1.517 0.0200 1.517 0.0200 +7E4 C12 C13 SINGLE n 1.439 0.0100 1.439 0.0100 +7E4 C2 C3 SINGLE n 1.518 0.0135 1.518 0.0135 +7E4 C13 C14 SINGLE y 1.400 0.0100 1.400 0.0100 +7E4 C21 C13 DOUBLE y 1.399 0.0110 1.399 0.0110 +7E4 C15 C14 DOUBLE y 1.384 0.0100 1.384 0.0100 +7E4 C2 O1 DOUBLE n 1.249 0.0161 1.249 0.0161 +7E4 C21 C20 SINGLE y 1.385 0.0122 1.385 0.0122 +7E4 C15 C16 SINGLE y 1.389 0.0100 1.389 0.0100 +7E4 C16 C20 DOUBLE y 1.388 0.0100 1.388 0.0100 +7E4 C19 C20 SINGLE n 1.503 0.0100 1.503 0.0100 +7E4 C16 C17 SINGLE n 1.503 0.0100 1.503 0.0100 +7E4 C18 C19 SINGLE n 1.543 0.0102 1.543 0.0102 +7E4 C17 C18 SINGLE n 1.543 0.0102 1.543 0.0102 +7E4 C18 N22 SINGLE n 1.448 0.0100 1.448 0.0100 +7E4 N22 C23 SINGLE n 1.345 0.0149 1.345 0.0149 +7E4 C23 N24 SINGLE y 1.328 0.0123 1.328 0.0123 +7E4 C25 N24 DOUBLE y 1.355 0.0100 1.355 0.0100 +7E4 C38 N37 DOUBLE y 1.348 0.0200 1.348 0.0200 +7E4 C36 N37 SINGLE y 1.337 0.0123 1.337 0.0123 +7E4 C23 C32 DOUBLE y 1.446 0.0131 1.446 0.0131 +7E4 C33 C38 SINGLE y 1.386 0.0161 1.386 0.0161 +7E4 C35 C36 DOUBLE y 1.373 0.0197 1.373 0.0197 +7E4 C33 C25 SINGLE n 1.486 0.0100 1.486 0.0100 +7E4 C33 C34 DOUBLE y 1.384 0.0107 1.384 0.0107 +7E4 N26 C25 SINGLE y 1.315 0.0100 1.315 0.0100 +7E4 C31 C32 SINGLE y 1.417 0.0128 1.417 0.0128 +7E4 C27 C32 SINGLE y 1.419 0.0100 1.419 0.0100 +7E4 C30 C31 DOUBLE y 1.371 0.0100 1.371 0.0100 +7E4 C34 C35 SINGLE y 1.369 0.0160 1.369 0.0160 +7E4 C27 N26 DOUBLE y 1.375 0.0100 1.375 0.0100 +7E4 C27 C28 SINGLE y 1.413 0.0100 1.413 0.0100 +7E4 C30 C29 SINGLE y 1.401 0.0145 1.401 0.0145 +7E4 C29 C28 DOUBLE y 1.364 0.0110 1.364 0.0110 +7E4 C2 O2 SINGLE n 1.249 0.0161 1.249 0.0161 +7E4 C3 H1 SINGLE n 1.092 0.0100 0.981 0.0172 +7E4 C3 H2 SINGLE n 1.092 0.0100 0.981 0.0172 +7E4 C4 H3 SINGLE n 1.092 0.0100 0.982 0.0161 +7E4 C4 H4 SINGLE n 1.092 0.0100 0.982 0.0161 +7E4 C5 H5 SINGLE n 1.092 0.0100 0.982 0.0163 +7E4 C5 H6 SINGLE n 1.092 0.0100 0.982 0.0163 +7E4 C6 H7 SINGLE n 1.092 0.0100 0.982 0.0163 +7E4 C6 H8 SINGLE n 1.092 0.0100 0.982 0.0163 +7E4 C7 H9 SINGLE n 1.092 0.0100 0.982 0.0163 +7E4 C7 H10 SINGLE n 1.092 0.0100 0.982 0.0163 +7E4 C8 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +7E4 C8 H12 SINGLE n 1.092 0.0100 0.982 0.0163 +7E4 C15 H13 SINGLE n 1.085 0.0150 0.945 0.0200 +7E4 C17 H14 SINGLE n 1.092 0.0100 0.982 0.0174 +7E4 C17 H15 SINGLE n 1.092 0.0100 0.982 0.0174 +7E4 C18 H16 SINGLE n 1.092 0.0100 0.987 0.0188 +7E4 C19 H17 SINGLE n 1.092 0.0100 0.982 0.0174 +7E4 C19 H18 SINGLE n 1.092 0.0100 0.982 0.0174 +7E4 C21 H19 SINGLE n 1.085 0.0150 0.940 0.0186 +7E4 N22 H20 SINGLE n 1.013 0.0120 0.870 0.0200 +7E4 C30 H21 SINGLE n 1.085 0.0150 0.944 0.0200 +7E4 C31 H22 SINGLE n 1.085 0.0150 0.942 0.0200 +7E4 C34 H23 SINGLE n 1.085 0.0150 0.941 0.0106 +7E4 C35 H24 SINGLE n 1.085 0.0150 0.941 0.0160 +7E4 C36 H25 SINGLE n 1.085 0.0150 0.942 0.0182 +7E4 C38 H26 SINGLE n 1.085 0.0150 0.943 0.0104 +7E4 C9 H27 SINGLE n 1.092 0.0100 0.982 0.0149 +7E4 C9 H28 SINGLE n 1.092 0.0100 0.982 0.0149 +7E4 C10 H29 SINGLE n 1.092 0.0100 0.979 0.0200 +7E4 C10 H30 SINGLE n 1.092 0.0100 0.979 0.0200 +7E4 C14 H31 SINGLE n 1.085 0.0150 0.945 0.0200 +7E4 C29 H32 SINGLE n 1.085 0.0150 0.944 0.0200 +7E4 C28 H33 SINGLE n 1.085 0.0150 0.944 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -186,140 +264,141 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7E4 C3 C2 O1 118.214 1.64 -7E4 C3 C2 O2 118.214 1.64 -7E4 O1 C2 O2 123.571 1.50 -7E4 C4 C3 C2 114.612 2.19 -7E4 C4 C3 H1 108.815 1.50 -7E4 C4 C3 H2 108.815 1.50 -7E4 C2 C3 H1 108.404 1.50 -7E4 C2 C3 H2 108.404 1.50 -7E4 H1 C3 H2 107.521 1.50 -7E4 C5 C4 C3 112.553 1.50 -7E4 C5 C4 H3 108.698 1.50 -7E4 C5 C4 H4 108.698 1.50 -7E4 C3 C4 H3 109.164 1.50 -7E4 C3 C4 H4 109.164 1.50 -7E4 H3 C4 H4 107.646 1.50 -7E4 C6 C5 C4 114.243 1.69 -7E4 C6 C5 H5 108.698 1.50 -7E4 C6 C5 H6 108.698 1.50 -7E4 C4 C5 H5 108.698 1.50 -7E4 C4 C5 H6 108.698 1.50 -7E4 H5 C5 H6 107.646 1.50 -7E4 C7 C6 C5 114.243 1.69 -7E4 C7 C6 H7 108.698 1.50 -7E4 C7 C6 H8 108.698 1.50 -7E4 C5 C6 H7 108.698 1.50 -7E4 C5 C6 H8 108.698 1.50 -7E4 H7 C6 H8 107.646 1.50 -7E4 C6 C7 C8 114.243 1.69 -7E4 C6 C7 H9 108.698 1.50 -7E4 C6 C7 H10 108.698 1.50 -7E4 C8 C7 H9 108.698 1.50 -7E4 C8 C7 H10 108.698 1.50 -7E4 H9 C7 H10 107.646 1.50 -7E4 C9 C8 C7 114.243 1.69 -7E4 C9 C8 H11 108.698 1.50 -7E4 C9 C8 H12 108.698 1.50 -7E4 C7 C8 H11 108.698 1.50 -7E4 C7 C8 H12 108.698 1.50 -7E4 H11 C8 H12 107.646 1.50 -7E4 C10 C11 C12 176.729 1.94 -7E4 C11 C12 C13 177.148 2.11 -7E4 C14 C15 C16 119.018 1.50 -7E4 C14 C15 H13 120.610 1.50 -7E4 C16 C15 H13 120.372 1.50 -7E4 C15 C16 C20 120.335 1.50 -7E4 C15 C16 C17 129.264 1.78 -7E4 C20 C16 C17 110.401 1.50 -7E4 C16 C17 C18 103.269 1.50 -7E4 C16 C17 H14 111.158 1.50 -7E4 C16 C17 H15 111.158 1.50 -7E4 C18 C17 H14 111.120 1.50 -7E4 C18 C17 H15 111.120 1.50 -7E4 H14 C17 H15 108.769 1.50 -7E4 C19 C18 C17 104.443 2.26 -7E4 C19 C18 N22 112.360 2.19 -7E4 C19 C18 H16 108.352 1.50 -7E4 C17 C18 N22 112.360 2.19 -7E4 C17 C18 H16 108.352 1.50 -7E4 N22 C18 H16 108.828 1.83 -7E4 C20 C19 C18 103.269 1.50 -7E4 C20 C19 H17 111.158 1.50 -7E4 C20 C19 H18 111.158 1.50 -7E4 C18 C19 H17 111.120 1.50 -7E4 C18 C19 H18 111.120 1.50 -7E4 H17 C19 H18 108.769 1.50 -7E4 C13 C21 C20 119.261 1.50 -7E4 C13 C21 H19 120.872 1.50 -7E4 C20 C21 H19 119.868 1.50 -7E4 C18 N22 C23 123.394 2.76 -7E4 C18 N22 H20 118.724 1.72 -7E4 C23 N22 H20 117.882 1.52 -7E4 N22 C23 N24 118.825 1.88 -7E4 N22 C23 C32 119.957 2.28 -7E4 N24 C23 C32 121.218 1.50 -7E4 C32 C27 N26 121.794 1.50 -7E4 C32 C27 C28 118.909 1.50 -7E4 N26 C27 C28 119.296 1.50 -7E4 C31 C30 C29 120.287 1.50 -7E4 C31 C30 H21 119.885 1.50 -7E4 C29 C30 H21 119.828 1.50 -7E4 C32 C31 C30 120.642 1.50 -7E4 C32 C31 H22 119.580 1.50 -7E4 C30 C31 H22 119.779 1.50 -7E4 C23 C32 C31 123.909 1.72 -7E4 C23 C32 C27 116.808 1.50 -7E4 C31 C32 C27 119.284 1.50 -7E4 C38 C33 C25 121.389 1.79 -7E4 C38 C33 C34 117.446 1.50 -7E4 C25 C33 C34 121.165 1.50 -7E4 C33 C34 C35 119.518 1.50 -7E4 C33 C34 H23 120.255 1.50 -7E4 C35 C34 H23 120.228 1.50 -7E4 C36 C35 C34 118.735 1.50 -7E4 C36 C35 H24 120.698 1.50 -7E4 C34 C35 H24 120.567 1.50 -7E4 N37 C36 C35 123.345 1.50 -7E4 N37 C36 H25 118.100 1.50 -7E4 C35 C36 H25 118.555 1.50 -7E4 N37 C38 C33 124.338 1.50 -7E4 N37 C38 H26 117.737 1.50 -7E4 C33 C38 H26 117.925 1.50 -7E4 C10 C9 C8 113.671 1.89 -7E4 C10 C9 H27 108.651 1.50 -7E4 C10 C9 H28 108.651 1.50 -7E4 C8 C9 H27 108.698 1.50 -7E4 C8 C9 H28 108.698 1.50 -7E4 H27 C9 H28 107.646 1.50 -7E4 C9 C10 C11 111.839 1.50 -7E4 C9 C10 H29 109.246 1.50 -7E4 C9 C10 H30 109.246 1.50 -7E4 C11 C10 H29 107.904 3.00 -7E4 C11 C10 H30 107.904 3.00 -7E4 H29 C10 H30 107.879 1.85 -7E4 C12 C13 C14 120.304 1.50 -7E4 C12 C13 C21 119.433 1.50 -7E4 C14 C13 C21 120.263 1.50 -7E4 C21 C20 C16 120.414 1.50 -7E4 C21 C20 C19 129.224 1.78 -7E4 C16 C20 C19 110.362 1.50 -7E4 C13 C14 C15 120.710 1.50 -7E4 C13 C14 H31 119.936 1.50 -7E4 C15 C14 H31 119.354 1.50 -7E4 C30 C29 C28 120.682 1.50 -7E4 C30 C29 H32 119.732 1.50 -7E4 C28 C29 H32 119.585 1.50 -7E4 C27 C28 C29 120.196 1.50 -7E4 C27 C28 H33 119.618 1.50 -7E4 C29 C28 H33 120.186 1.50 -7E4 C25 N26 C27 116.408 1.50 -7E4 N24 C25 C33 116.820 1.50 -7E4 N24 C25 N26 124.744 1.50 -7E4 C33 C25 N26 118.436 1.50 -7E4 C23 N24 C25 119.029 1.58 -7E4 C38 N37 C36 116.618 1.50 +7E4 C3 C2 O1 118.251 3.00 +7E4 C3 C2 O2 118.251 3.00 +7E4 O1 C2 O2 123.498 1.82 +7E4 C4 C3 C2 114.806 3.00 +7E4 C4 C3 H1 108.817 1.50 +7E4 C4 C3 H2 108.817 1.50 +7E4 C2 C3 H1 108.472 1.50 +7E4 C2 C3 H2 108.472 1.50 +7E4 H1 C3 H2 107.541 1.92 +7E4 C5 C4 C3 112.409 2.83 +7E4 C5 C4 H3 108.648 1.50 +7E4 C5 C4 H4 108.648 1.50 +7E4 C3 C4 H3 109.158 1.50 +7E4 C3 C4 H4 109.158 1.50 +7E4 H3 C4 H4 107.566 1.82 +7E4 C6 C5 C4 114.444 3.00 +7E4 C6 C5 H5 108.648 1.50 +7E4 C6 C5 H6 108.648 1.50 +7E4 C4 C5 H5 108.648 1.50 +7E4 C4 C5 H6 108.648 1.50 +7E4 H5 C5 H6 107.566 1.82 +7E4 C7 C6 C5 114.444 3.00 +7E4 C7 C6 H7 108.648 1.50 +7E4 C7 C6 H8 108.648 1.50 +7E4 C5 C6 H7 108.648 1.50 +7E4 C5 C6 H8 108.648 1.50 +7E4 H7 C6 H8 107.566 1.82 +7E4 C6 C7 C8 114.444 3.00 +7E4 C6 C7 H9 108.648 1.50 +7E4 C6 C7 H10 108.648 1.50 +7E4 C8 C7 H9 108.648 1.50 +7E4 C8 C7 H10 108.648 1.50 +7E4 H9 C7 H10 107.566 1.82 +7E4 C9 C8 C7 114.444 3.00 +7E4 C9 C8 H11 108.648 1.50 +7E4 C9 C8 H12 108.648 1.50 +7E4 C7 C8 H11 108.648 1.50 +7E4 C7 C8 H12 108.648 1.50 +7E4 H11 C8 H12 107.566 1.82 +7E4 C10 C11 C12 180.000 3.00 +7E4 C11 C12 C13 180.000 3.00 +7E4 C14 C15 C16 119.091 1.50 +7E4 C14 C15 H13 120.645 1.50 +7E4 C16 C15 H13 120.264 1.50 +7E4 C15 C16 C20 120.500 1.50 +7E4 C15 C16 C17 129.257 3.00 +7E4 C20 C16 C17 110.242 1.50 +7E4 C16 C17 C18 103.618 1.50 +7E4 C16 C17 H14 111.091 1.50 +7E4 C16 C17 H15 111.091 1.50 +7E4 C18 C17 H14 111.014 1.50 +7E4 C18 C17 H15 111.014 1.50 +7E4 H14 C17 H15 109.264 1.50 +7E4 C19 C18 C17 105.214 1.50 +7E4 C19 C18 N22 112.163 3.00 +7E4 C19 C18 H16 108.143 1.91 +7E4 C17 C18 N22 112.163 3.00 +7E4 C17 C18 H16 108.143 1.91 +7E4 N22 C18 H16 109.007 1.89 +7E4 C20 C19 C18 103.618 1.50 +7E4 C20 C19 H17 111.091 1.50 +7E4 C20 C19 H18 111.091 1.50 +7E4 C18 C19 H17 111.014 1.50 +7E4 C18 C19 H18 111.014 1.50 +7E4 H17 C19 H18 109.264 1.50 +7E4 C13 C21 C20 119.141 1.50 +7E4 C13 C21 H19 120.640 1.50 +7E4 C20 C21 H19 120.219 1.50 +7E4 C18 N22 C23 123.274 3.00 +7E4 C18 N22 H20 118.743 3.00 +7E4 C23 N22 H20 117.983 3.00 +7E4 N22 C23 N24 118.198 3.00 +7E4 N22 C23 C32 120.991 1.97 +7E4 N24 C23 C32 120.811 1.50 +7E4 C32 C27 N26 121.986 1.50 +7E4 C32 C27 C28 119.067 1.50 +7E4 N26 C27 C28 118.947 1.50 +7E4 C31 C30 C29 120.314 1.50 +7E4 C31 C30 H21 119.858 1.50 +7E4 C29 C30 H21 119.828 1.50 +7E4 C32 C31 C30 120.337 1.50 +7E4 C32 C31 H22 119.927 1.50 +7E4 C30 C31 H22 119.736 1.50 +7E4 C23 C32 C31 124.087 1.50 +7E4 C23 C32 C27 116.543 1.50 +7E4 C31 C32 C27 119.370 1.50 +7E4 C38 C33 C25 121.242 1.50 +7E4 C38 C33 C34 117.529 1.50 +7E4 C25 C33 C34 121.228 1.50 +7E4 C33 C34 C35 120.159 3.00 +7E4 C33 C34 H23 119.871 1.50 +7E4 C35 C34 H23 119.970 1.50 +7E4 C36 C35 C34 118.672 1.50 +7E4 C36 C35 H24 120.672 1.50 +7E4 C34 C35 H24 120.656 1.50 +7E4 N37 C36 C35 123.110 2.84 +7E4 N37 C36 H25 118.231 1.50 +7E4 C35 C36 H25 118.659 1.50 +7E4 N37 C38 C33 123.824 3.00 +7E4 N37 C38 H26 117.900 1.50 +7E4 C33 C38 H26 118.276 1.50 +7E4 C10 C9 C8 113.762 2.39 +7E4 C10 C9 H27 108.822 1.50 +7E4 C10 C9 H28 108.822 1.50 +7E4 C8 C9 H27 108.648 1.50 +7E4 C8 C9 H28 108.648 1.50 +7E4 H27 C9 H28 107.566 1.82 +7E4 C9 C10 C11 112.171 2.35 +7E4 C9 C10 H29 109.283 1.50 +7E4 C9 C10 H30 109.283 1.50 +7E4 C11 C10 H29 108.951 3.00 +7E4 C11 C10 H30 108.951 3.00 +7E4 H29 C10 H30 107.484 3.00 +7E4 C12 C13 C14 120.164 1.50 +7E4 C12 C13 C21 120.221 1.50 +7E4 C14 C13 C21 119.615 1.50 +7E4 C21 C20 C16 120.537 1.50 +7E4 C21 C20 C19 129.239 3.00 +7E4 C16 C20 C19 110.224 1.50 +7E4 C13 C14 C15 121.116 1.50 +7E4 C13 C14 H31 119.523 1.50 +7E4 C15 C14 H31 119.360 1.50 +7E4 C30 C29 C28 120.708 1.50 +7E4 C30 C29 H32 119.727 1.50 +7E4 C28 C29 H32 119.565 1.50 +7E4 C27 C28 C29 120.205 1.50 +7E4 C27 C28 H33 119.645 1.50 +7E4 C29 C28 H33 120.149 1.50 +7E4 C25 N26 C27 116.031 1.50 +7E4 N24 C25 C33 115.770 1.50 +7E4 N24 C25 N26 126.729 1.50 +7E4 C33 C25 N26 117.500 1.50 +7E4 C23 N24 C25 117.900 1.50 +7E4 C38 N37 C36 116.707 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -330,47 +409,45 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7E4 sp2_sp3_8 O1 C2 C3 C4 120.000 10.0 6 -7E4 sp2_sp3_16 C15 C16 C17 C18 180.000 10.0 6 -7E4 const_17 C15 C16 C20 C21 0.000 10.0 2 -7E4 sp3_sp3_11 C16 C17 C18 N22 60.000 10.0 3 -7E4 sp3_sp3_4 N22 C18 C19 C20 -60.000 10.0 3 -7E4 sp2_sp3_19 C23 N22 C18 C19 0.000 10.0 6 -7E4 sp2_sp3_4 C21 C20 C19 C18 180.000 10.0 6 -7E4 const_11 C12 C13 C21 C20 180.000 10.0 2 -7E4 const_13 C16 C20 C21 C13 0.000 10.0 2 -7E4 sp2_sp2_3 N24 C23 N22 C18 0.000 5.0 2 -7E4 const_72 N22 C23 C32 C31 0.000 10.0 2 -7E4 const_22 N22 C23 N24 C25 180.000 10.0 2 -7E4 const_29 N26 C27 C32 C23 0.000 10.0 2 -7E4 const_77 C32 C27 C28 C29 0.000 10.0 2 -7E4 const_27 C32 C27 N26 C25 0.000 10.0 2 -7E4 const_37 C29 C30 C31 C32 0.000 10.0 2 -7E4 const_41 C28 C29 C30 C31 0.000 10.0 2 -7E4 const_34 C30 C31 C32 C23 180.000 10.0 2 -7E4 sp3_sp3_76 C2 C3 C4 C5 180.000 10.0 3 -7E4 const_73 C38 C33 C34 C35 0.000 10.0 2 -7E4 const_51 C25 C33 C38 N37 180.000 10.0 2 -7E4 sp2_sp2_5 N24 C25 C33 C38 180.000 5.0 2 -7E4 const_61 C33 C34 C35 C36 0.000 10.0 2 -7E4 const_57 C34 C35 C36 N37 0.000 10.0 2 -7E4 const_55 C35 C36 N37 C38 0.000 10.0 2 -7E4 const_53 C33 C38 N37 C36 0.000 10.0 2 -7E4 sp3_sp3_19 C11 C10 C9 C8 180.000 10.0 3 -7E4 const_sp2_sp2_7 C12 C13 C14 C15 180.000 5.0 2 -7E4 sp3_sp3_67 C3 C4 C5 C6 180.000 10.0 3 -7E4 const_45 C27 C28 C29 C30 0.000 10.0 2 -7E4 const_25 N24 C25 N26 C27 0.000 10.0 2 -7E4 const_24 C33 C25 N24 C23 180.000 10.0 2 -7E4 sp3_sp3_49 C4 C5 C6 C7 180.000 10.0 3 -7E4 sp3_sp3_40 C5 C6 C7 C8 180.000 10.0 3 -7E4 sp3_sp3_58 C6 C7 C8 C9 180.000 10.0 3 -7E4 sp3_sp3_28 C7 C8 C9 C10 180.000 10.0 3 -7E4 sp3_sp3_37 C12 C11 C10 C9 180.000 10.0 3 -7E4 other_tor_1 C10 C11 C12 C13 180.000 10.0 1 -7E4 other_tor_2 C11 C12 C13 C14 90.000 10.0 1 -7E4 const_65 C14 C15 C16 C20 0.000 10.0 2 -7E4 const_sp2_sp2_1 C13 C14 C15 C16 0.000 5.0 2 +7E4 sp2_sp3_1 O1 C2 C3 C4 120.000 20.0 6 +7E4 sp2_sp3_2 C15 C16 C17 C18 180.000 20.0 6 +7E4 const_0 C15 C16 C20 C21 0.000 0.0 1 +7E4 sp3_sp3_1 C16 C17 C18 N22 60.000 10.0 3 +7E4 sp3_sp3_2 N22 C18 C19 C20 -60.000 10.0 3 +7E4 sp2_sp3_3 C23 N22 C18 C19 0.000 20.0 6 +7E4 sp2_sp3_4 C21 C20 C19 C18 180.000 20.0 6 +7E4 const_1 C12 C13 C21 C20 180.000 0.0 1 +7E4 const_2 C16 C20 C21 C13 0.000 0.0 1 +7E4 sp2_sp2_1 N24 C23 N22 C18 0.000 5.0 2 +7E4 const_3 N22 C23 C32 C31 0.000 0.0 1 +7E4 const_4 N22 C23 N24 C25 180.000 0.0 1 +7E4 const_5 N26 C27 C32 C23 0.000 0.0 1 +7E4 const_6 C32 C27 C28 C29 0.000 0.0 1 +7E4 const_7 C32 C27 N26 C25 0.000 0.0 1 +7E4 const_8 C29 C30 C31 C32 0.000 0.0 1 +7E4 const_9 C28 C29 C30 C31 0.000 0.0 1 +7E4 const_10 C30 C31 C32 C23 180.000 0.0 1 +7E4 sp3_sp3_3 C2 C3 C4 C5 180.000 10.0 3 +7E4 const_11 C38 C33 C34 C35 0.000 0.0 1 +7E4 const_12 C25 C33 C38 N37 180.000 0.0 1 +7E4 sp2_sp2_2 N24 C25 C33 C38 180.000 5.0 2 +7E4 const_13 C33 C34 C35 C36 0.000 0.0 1 +7E4 const_14 C34 C35 C36 N37 0.000 0.0 1 +7E4 const_15 C35 C36 N37 C38 0.000 0.0 1 +7E4 const_16 C33 C38 N37 C36 0.000 0.0 1 +7E4 sp3_sp3_4 C11 C10 C9 C8 180.000 10.0 3 +7E4 const_17 C12 C13 C14 C15 180.000 0.0 1 +7E4 sp3_sp3_5 C3 C4 C5 C6 180.000 10.0 3 +7E4 const_18 C27 C28 C29 C30 0.000 0.0 1 +7E4 const_19 N24 C25 N26 C27 0.000 0.0 1 +7E4 const_20 C33 C25 N24 C23 180.000 0.0 1 +7E4 sp3_sp3_6 C4 C5 C6 C7 180.000 10.0 3 +7E4 sp3_sp3_7 C5 C6 C7 C8 180.000 10.0 3 +7E4 sp3_sp3_8 C6 C7 C8 C9 180.000 10.0 3 +7E4 sp3_sp3_9 C7 C8 C9 C10 180.000 10.0 3 +7E4 const_21 C14 C15 C16 C20 0.000 0.0 1 +7E4 const_22 C13 C14 C15 C16 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -379,77 +456,121 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -7E4 chir_1 C18 N22 C19 C17 positive +7E4 chir_1 C18 N22 C19 C17 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -7E4 plan-1 C23 0.020 -7E4 plan-1 C25 0.020 -7E4 plan-1 C27 0.020 -7E4 plan-1 C28 0.020 -7E4 plan-1 C29 0.020 -7E4 plan-1 C30 0.020 -7E4 plan-1 C31 0.020 -7E4 plan-1 C32 0.020 -7E4 plan-1 C33 0.020 -7E4 plan-1 H21 0.020 -7E4 plan-1 H22 0.020 -7E4 plan-1 H32 0.020 -7E4 plan-1 H33 0.020 -7E4 plan-1 N22 0.020 -7E4 plan-1 N24 0.020 -7E4 plan-1 N26 0.020 -7E4 plan-2 C12 0.020 -7E4 plan-2 C13 0.020 -7E4 plan-2 C14 0.020 -7E4 plan-2 C15 0.020 -7E4 plan-2 C16 0.020 -7E4 plan-2 C17 0.020 -7E4 plan-2 C19 0.020 -7E4 plan-2 C20 0.020 -7E4 plan-2 C21 0.020 -7E4 plan-2 H13 0.020 -7E4 plan-2 H19 0.020 -7E4 plan-2 H31 0.020 -7E4 plan-3 C25 0.020 -7E4 plan-3 C33 0.020 -7E4 plan-3 C34 0.020 -7E4 plan-3 C35 0.020 -7E4 plan-3 C36 0.020 -7E4 plan-3 C38 0.020 -7E4 plan-3 H23 0.020 -7E4 plan-3 H24 0.020 -7E4 plan-3 H25 0.020 -7E4 plan-3 H26 0.020 -7E4 plan-3 N37 0.020 -7E4 plan-4 C2 0.020 -7E4 plan-4 C3 0.020 -7E4 plan-4 O1 0.020 -7E4 plan-4 O2 0.020 -7E4 plan-5 C18 0.020 -7E4 plan-5 C23 0.020 -7E4 plan-5 H20 0.020 -7E4 plan-5 N22 0.020 +7E4 plan-1 C12 0.020 +7E4 plan-1 C13 0.020 +7E4 plan-1 C14 0.020 +7E4 plan-1 C15 0.020 +7E4 plan-1 C16 0.020 +7E4 plan-1 C17 0.020 +7E4 plan-1 C19 0.020 +7E4 plan-1 C20 0.020 +7E4 plan-1 C21 0.020 +7E4 plan-1 H13 0.020 +7E4 plan-1 H19 0.020 +7E4 plan-1 H31 0.020 +7E4 plan-2 C23 0.020 +7E4 plan-2 C25 0.020 +7E4 plan-2 C27 0.020 +7E4 plan-2 C28 0.020 +7E4 plan-2 C31 0.020 +7E4 plan-2 C32 0.020 +7E4 plan-2 C33 0.020 +7E4 plan-2 N22 0.020 +7E4 plan-2 N24 0.020 +7E4 plan-2 N26 0.020 +7E4 plan-3 C23 0.020 +7E4 plan-3 C27 0.020 +7E4 plan-3 C28 0.020 +7E4 plan-3 C29 0.020 +7E4 plan-3 C30 0.020 +7E4 plan-3 C31 0.020 +7E4 plan-3 C32 0.020 +7E4 plan-3 H21 0.020 +7E4 plan-3 H22 0.020 +7E4 plan-3 H32 0.020 +7E4 plan-3 H33 0.020 +7E4 plan-3 N26 0.020 +7E4 plan-4 C25 0.020 +7E4 plan-4 C33 0.020 +7E4 plan-4 C34 0.020 +7E4 plan-4 C35 0.020 +7E4 plan-4 C36 0.020 +7E4 plan-4 C38 0.020 +7E4 plan-4 H23 0.020 +7E4 plan-4 H24 0.020 +7E4 plan-4 H25 0.020 +7E4 plan-4 H26 0.020 +7E4 plan-4 N37 0.020 +7E4 plan-5 C2 0.020 +7E4 plan-5 C3 0.020 +7E4 plan-5 O1 0.020 +7E4 plan-5 O2 0.020 +7E4 plan-6 C18 0.020 +7E4 plan-6 C23 0.020 +7E4 plan-6 H20 0.020 +7E4 plan-6 N22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7E4 ring-1 C16 NO +7E4 ring-1 C17 NO +7E4 ring-1 C18 NO +7E4 ring-1 C19 NO +7E4 ring-1 C20 NO +7E4 ring-2 C15 YES +7E4 ring-2 C16 YES +7E4 ring-2 C21 YES +7E4 ring-2 C13 YES +7E4 ring-2 C20 YES +7E4 ring-2 C14 YES +7E4 ring-3 C23 YES +7E4 ring-3 C27 YES +7E4 ring-3 C32 YES +7E4 ring-3 N26 YES +7E4 ring-3 C25 YES +7E4 ring-3 N24 YES +7E4 ring-4 C27 YES +7E4 ring-4 C30 YES +7E4 ring-4 C31 YES +7E4 ring-4 C32 YES +7E4 ring-4 C29 YES +7E4 ring-4 C28 YES +7E4 ring-5 C33 YES +7E4 ring-5 C34 YES +7E4 ring-5 C35 YES +7E4 ring-5 C36 YES +7E4 ring-5 C38 YES +7E4 ring-5 N37 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -7E4 InChI InChI 1.03 InChI=1S/C33H34N4O2/c38-31(39)16-8-6-4-2-1-3-5-7-12-24-17-18-25-21-28(22-27(25)20-24)35-33-29-14-9-10-15-30(29)36-32(37-33)26-13-11-19-34-23-26/h9-11,13-15,17-20,23,28H,1-6,8,16,21-22H2,(H,38,39)(H,35,36,37)/t28-/m0/s1 -7E4 InChIKey InChI 1.03 OOVVDXXXFLHSBX-NDEPHWFRSA-N -7E4 SMILES_CANONICAL CACTVS 3.385 OC(=O)CCCCCCCCC#Cc1ccc2C[C@@H](Cc2c1)Nc3nc(nc4ccccc34)c5cccnc5 -7E4 SMILES CACTVS 3.385 OC(=O)CCCCCCCCC#Cc1ccc2C[CH](Cc2c1)Nc3nc(nc4ccccc34)c5cccnc5 -7E4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1ccc2c(c1)c(nc(n2)c3cccnc3)N[C@H]4Cc5ccc(cc5C4)C#CCCCCCCCCC(=O)O -7E4 SMILES "OpenEye OEToolkits" 2.0.6 c1ccc2c(c1)c(nc(n2)c3cccnc3)NC4Cc5ccc(cc5C4)C#CCCCCCCCCC(=O)O +7E4 InChI InChI 1.03 "InChI=1S/C33H34N4O2/c38-31(39)16-8-6-4-2-1-3-5-7-12-24-17-18-25-21-28(22-27(25)20-24)35-33-29-14-9-10-15-30(29)36-32(37-33)26-13-11-19-34-23-26/h9-11,13-15,17-20,23,28H,1-6,8,16,21-22H2,(H,38,39)(H,35,36,37)/t28-/m0/s1" +7E4 InChIKey InChI 1.03 OOVVDXXXFLHSBX-NDEPHWFRSA-N +7E4 SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCCCCCCCC#Cc1ccc2C[C@@H](Cc2c1)Nc3nc(nc4ccccc34)c5cccnc5" +7E4 SMILES CACTVS 3.385 "OC(=O)CCCCCCCCC#Cc1ccc2C[CH](Cc2c1)Nc3nc(nc4ccccc34)c5cccnc5" +7E4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)c(nc(n2)c3cccnc3)N[C@H]4Cc5ccc(cc5C4)C#CCCCCCCCCC(=O)O" +7E4 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)c(nc(n2)c3cccnc3)NC4Cc5ccc(cc5C4)C#CCCCCCCCCC(=O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7E4 acedrg 243 "dictionary generator" -7E4 acedrg_database 11 "data source" -7E4 rdkit 2017.03.2 "Chemoinformatics tool" -7E4 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7E4 acedrg 326 "dictionary generator" +7E4 acedrg_database 12 "data source" +7E4 rdkit 2023.03.3 "Chemoinformatics tool" +7E4 servalcat 0.4.120 'optimization tool' diff --git a/7/7EE.cif b/7/7EE.cif index b1664ae02..bf957c3ba 100644 --- a/7/7EE.cif +++ b/7/7EE.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,149 +7,214 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -7EE 7EE (14beta,17alpha)-21-(4-aminophenyl)-19-norpregna-1(10),2,4-trien-20-yne-3,17-diol NON-POLYMER 58 29 . -# +7EE 7EE "(14beta,17alpha)-21-(4-aminophenyl)-19-norpregna-1(10),2,4-trien-20-yne-3,17-diol" NON-POLYMER 58 29 . + data_comp_7EE -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7EE C01 C CR16 0 2.597 13.305 -26.405 -7EE C02 C CR6 0 1.355 13.145 -27.005 -7EE C03 C CR16 0 0.310 12.612 -26.269 -7EE C04 C CR66 0 0.478 12.228 -24.934 -7EE C05 C CR66 0 1.722 12.389 -24.299 -7EE C06 C CR16 0 2.769 12.923 -25.069 -7EE C07 C CH2 0 -0.725 11.656 -24.215 -7EE C08 C CH2 0 -0.390 10.998 -22.886 -7EE C09 C CH1 0 0.561 11.885 -22.092 -7EE C10 C CH1 0 1.913 11.963 -22.837 -7EE C11 C CH1 0 0.797 11.396 -20.663 -7EE C12 C CT 0 1.767 12.273 -19.842 -7EE C13 C CH2 0 3.102 12.307 -20.595 -7EE C14 C CH2 0 2.943 12.788 -22.038 -7EE O01 O OH1 0 1.167 13.513 -28.316 -7EE C15 C CH2 0 -0.391 11.177 -19.713 -7EE C16 C CH2 0 0.227 11.182 -18.294 -7EE C17 C CT 0 1.736 11.518 -18.463 -7EE C18 C CH3 0 1.248 13.718 -19.634 -7EE O02 O OH1 0 2.178 12.302 -17.344 -7EE C19 C CSP 0 2.529 10.267 -18.468 -7EE C20 C CSP 0 3.198 9.283 -18.384 -7EE C21 C CR6 0 4.054 8.127 -18.333 -7EE C22 C CR16 0 4.789 7.729 -19.451 -7EE C23 C CR16 0 5.610 6.620 -19.408 -7EE C24 C CR6 0 5.726 5.865 -18.234 -7EE C25 C CR16 0 4.991 6.262 -17.110 -7EE C26 C CR16 0 4.172 7.372 -17.163 -7EE N01 N NH2 0 6.544 4.759 -18.186 -7EE H1 H H 0 3.314 13.666 -26.895 -7EE H2 H H 0 -0.538 12.501 -26.676 -7EE H3 H H 0 3.619 13.038 -24.680 -7EE H4 H H 0 -1.155 10.995 -24.797 -7EE H5 H H 0 -1.371 12.377 -24.059 -7EE H6 H H 0 0.027 10.129 -23.045 -7EE H7 H H 0 -1.211 10.854 -22.377 -7EE H8 H H 0 0.171 12.792 -22.064 -7EE H9 H H 0 2.259 11.044 -22.864 -7EE H10 H H 0 1.228 10.511 -20.767 -7EE H11 H H 0 3.495 11.411 -20.609 -7EE H12 H H 0 3.727 12.898 -20.124 -7EE H13 H H 0 2.673 13.734 -22.040 -7EE H14 H H 0 3.819 12.726 -22.478 -7EE H15 H H 0 0.555 13.133 -28.789 -7EE H16 H H 0 -0.829 10.322 -19.898 -7EE H17 H H 0 -1.048 11.895 -19.809 -7EE H18 H H 0 0.111 10.303 -17.867 -7EE H19 H H 0 -0.214 11.860 -17.733 -7EE H20 H H 0 0.964 13.858 -18.716 -7EE H21 H H 0 0.491 13.887 -20.214 -7EE H22 H H 0 1.952 14.357 -19.844 -7EE H23 H H 0 1.970 11.902 -16.623 -7EE H24 H H 0 4.725 8.222 -20.250 -7EE H25 H H 0 6.098 6.366 -20.171 -7EE H26 H H 0 5.058 5.765 -16.314 -7EE H27 H H 0 3.685 7.622 -16.397 -7EE H28 H H 0 6.595 4.283 -17.450 -7EE H29 H H 0 7.013 4.530 -18.892 +7EE C01 C1 C CR16 0 2.952 13.297 -26.319 +7EE C02 C2 C CR6 0 1.747 13.241 -26.997 +7EE C03 C3 C CR16 0 0.625 12.788 -26.327 +7EE C04 C4 C CR66 0 0.684 12.382 -24.993 +7EE C05 C5 C CR66 0 1.890 12.453 -24.276 +7EE C06 C6 C CR16 0 3.014 12.897 -24.993 +7EE C07 C7 C CH2 0 -0.605 11.905 -24.358 +7EE C08 C8 C CH2 0 -0.434 11.208 -23.015 +7EE C09 C9 C CH1 0 0.554 11.968 -22.124 +7EE C10 C10 C CH1 0 1.957 11.989 -22.807 +7EE C11 C11 C CH1 0 0.693 11.408 -20.694 +7EE C12 C12 C CT 0 1.660 12.208 -19.768 +7EE C13 C13 C CH2 0 3.040 12.243 -20.453 +7EE C14 C14 C CH2 0 3.008 12.707 -21.924 +7EE O01 O1 O OH1 0 1.715 13.640 -28.312 +7EE C15 C15 C CH2 0 -0.543 11.130 -19.816 +7EE C16 C16 C CH2 0 0.035 10.893 -18.414 +7EE C17 C17 C CT 0 1.526 11.372 -18.435 +7EE C18 C18 C CH3 0 1.239 13.680 -19.440 +7EE O02 O2 O OH1 0 1.791 12.114 -17.235 +7EE C19 C19 C CSP 0 2.410 10.184 -18.399 +7EE C20 C20 C CSP 0 3.124 9.226 -18.370 +7EE C21 C21 C CR6 0 3.976 8.081 -18.335 +7EE C22 C22 C CR16 0 4.765 7.746 -19.433 +7EE C23 C23 C CR16 0 5.589 6.644 -19.407 +7EE C24 C24 C CR6 0 5.654 5.828 -18.267 +7EE C25 C25 C CR16 0 4.859 6.168 -17.162 +7EE C26 C26 C CR16 0 4.039 7.273 -17.202 +7EE N01 N1 N NH2 0 6.482 4.716 -18.233 +7EE H1 H1 H H 0 3.728 13.604 -26.762 +7EE H2 H2 H H 0 -0.208 12.746 -26.786 +7EE H3 H3 H H 0 3.855 12.947 -24.558 +7EE H4 H4 H H 0 -1.054 11.287 -24.978 +7EE H5 H5 H H 0 -1.200 12.679 -24.239 +7EE H6 H6 H H 0 -0.117 10.286 -23.160 +7EE H7 H7 H H 0 -1.313 11.155 -22.576 +7EE H8 H8 H H 0 0.233 12.901 -22.059 +7EE H9 H9 H H 0 2.255 11.041 -22.848 +7EE H10 H10 H H 0 1.109 10.509 -20.820 +7EE H11 H11 H H 0 3.640 12.833 -19.950 +7EE H12 H12 H H 0 3.437 11.351 -20.430 +7EE H13 H13 H H 0 2.849 13.676 -21.960 +7EE H14 H14 H H 0 3.899 12.561 -22.307 +7EE H15 H15 H H 0 0.935 13.579 -28.669 +7EE H16 H16 H H 0 -1.026 10.338 -20.131 +7EE H17 H17 H H 0 -1.162 11.890 -19.821 +7EE H18 H18 H H 0 -0.021 9.941 -18.180 +7EE H19 H19 H H 0 -0.475 11.404 -17.748 +7EE H20 H20 H H 0 0.410 13.703 -18.931 +7EE H21 H21 H H 0 1.107 14.189 -20.259 +7EE H22 H22 H H 0 1.937 14.117 -18.914 +7EE H23 H23 H H 0 1.701 11.640 -16.535 +7EE H24 H24 H H 0 4.735 8.282 -20.210 +7EE H25 H25 H H 0 6.116 6.432 -20.158 +7EE H26 H26 H H 0 4.889 5.632 -16.388 +7EE H27 H27 H H 0 3.512 7.485 -16.448 +7EE H28 H28 H H 0 6.516 4.209 -17.512 +7EE H29 H29 H H 0 6.978 4.511 -18.933 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7EE C01 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +7EE C02 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(OH){1|C<3>,1|C<4>,1|H<1>} +7EE C03 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]O)(H){1|C<3>,2|C<4>,3|H<1>} +7EE C04 C[6,6a](C[6,6a]C[6,6]C[6a])(C[6a]C[6a]H)(C[6]C[6]HH){1|C<3>,1|O<2>,2|C<4>,4|H<1>} +7EE C05 C[6,6a](C[6,6]C[6,6]C[6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<3>,3|C<4>,7|H<1>} +7EE C06 C[6a](C[6,6a]C[6,6a]C[6,6])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>,3|C<4>} +7EE C07 C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>} +7EE C08 C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6,6a]HH)(H)2{2|C<3>,2|H<1>,3|C<4>} +7EE C09 C[6,6](C[6,6]C[6,6a]C[6]H)(C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(H){2|C<3>,4|C<4>,6|H<1>} +7EE C10 C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[5,6]C[6]H)(C[6]C[6]HH)(H){2|C<3>,3|C<4>,6|H<1>} +7EE C11 C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<2>,1|C<3>,1|O<2>,2|C<4>,7|H<1>} +7EE C12 C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>} +7EE C13 C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6,6]HH)(H)2{1|C<2>,1|C<3>,1|O<2>,2|H<1>,3|C<4>} +7EE C14 C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[5,6]HH)(H)2{1|H<1>,2|C<3>,4|C<4>} +7EE O01 O(C[6a]C[6a]2)(H) +7EE C15 C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(H)2{1|C<2>,1|H<1>,1|O<2>,4|C<4>} +7EE C16 C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>} +7EE C17 C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OH){2|C<4>,5|H<1>} +7EE C18 C(C[5,6]C[5,6]C[5]C[6])(H)3 +7EE O02 O(C[5]C[5,6]C[5]C)(H) +7EE C19 C(C[5]C[5,6]C[5]O)(CC[6a]) +7EE C20 C(C[6a]C[6a]2)(CC[5]) +7EE C21 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +7EE C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +7EE C23 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +7EE C24 C[6a](C[6a]C[6a]H)2(NHH){1|C<3>,2|H<1>} +7EE C25 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +7EE C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +7EE N01 N(C[6a]C[6a]2)(H)2 +7EE H1 H(C[6a]C[6a]2) +7EE H2 H(C[6a]C[6,6a]C[6a]) +7EE H3 H(C[6a]C[6,6a]C[6a]) +7EE H4 H(C[6]C[6,6a]C[6]H) +7EE H5 H(C[6]C[6,6a]C[6]H) +7EE H6 H(C[6]C[6,6]C[6]H) +7EE H7 H(C[6]C[6,6]C[6]H) +7EE H8 H(C[6,6]C[5,6]C[6,6]C[6]) +7EE H9 H(C[6,6]C[6,6a]C[6,6]C[6]) +7EE H10 H(C[5,6]C[5,6]C[6,6]C[5]) +7EE H11 H(C[6]C[5,6]C[6]H) +7EE H12 H(C[6]C[5,6]C[6]H) +7EE H13 H(C[6]C[6,6]C[6]H) +7EE H14 H(C[6]C[6,6]C[6]H) +7EE H15 H(OC[6a]) +7EE H16 H(C[5]C[5,6]C[5]H) +7EE H17 H(C[5]C[5,6]C[5]H) +7EE H18 H(C[5]C[5]2H) +7EE H19 H(C[5]C[5]2H) +7EE H20 H(CC[5,6]HH) +7EE H21 H(CC[5,6]HH) +7EE H22 H(CC[5,6]HH) +7EE H23 H(OC[5]) +7EE H24 H(C[6a]C[6a]2) +7EE H25 H(C[6a]C[6a]2) +7EE H26 H(C[6a]C[6a]2) +7EE H27 H(C[6a]C[6a]2) +7EE H28 H(NC[6a]H) +7EE H29 H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7EE C02 O01 SINGLE n 1.374 0.0155 1.374 0.0155 -7EE C01 C02 DOUBLE y 1.386 0.0100 1.386 0.0100 -7EE C01 C06 SINGLE y 1.388 0.0200 1.388 0.0200 -7EE C02 C03 SINGLE y 1.383 0.0100 1.383 0.0100 -7EE C05 C06 DOUBLE y 1.396 0.0114 1.396 0.0114 -7EE C03 C04 DOUBLE y 1.395 0.0100 1.395 0.0100 -7EE C04 C05 SINGLE y 1.397 0.0100 1.397 0.0100 -7EE C05 C10 SINGLE n 1.526 0.0100 1.526 0.0100 -7EE C04 C07 SINGLE n 1.512 0.0100 1.512 0.0100 -7EE C10 C14 SINGLE n 1.538 0.0100 1.538 0.0100 -7EE C09 C10 SINGLE n 1.540 0.0100 1.540 0.0100 -7EE C07 C08 SINGLE n 1.520 0.0125 1.520 0.0125 -7EE C13 C14 SINGLE n 1.527 0.0100 1.527 0.0100 -7EE C08 C09 SINGLE n 1.523 0.0100 1.523 0.0100 -7EE C09 C11 SINGLE n 1.523 0.0100 1.523 0.0100 -7EE C12 C13 SINGLE n 1.527 0.0100 1.527 0.0100 -7EE C11 C12 SINGLE n 1.536 0.0100 1.536 0.0100 -7EE C11 C15 SINGLE n 1.536 0.0100 1.536 0.0100 -7EE C12 C18 SINGLE n 1.536 0.0100 1.536 0.0100 -7EE C12 C17 SINGLE n 1.561 0.0100 1.561 0.0100 -7EE C15 C16 SINGLE n 1.546 0.0100 1.546 0.0100 -7EE C16 C17 SINGLE n 1.552 0.0100 1.552 0.0100 -7EE C17 C19 SINGLE n 1.478 0.0100 1.478 0.0100 -7EE C17 O02 SINGLE n 1.433 0.0100 1.433 0.0100 -7EE C19 C20 TRIPLE n 1.193 0.0100 1.193 0.0100 -7EE C20 C21 SINGLE n 1.439 0.0132 1.439 0.0132 -7EE C21 C22 DOUBLE y 1.394 0.0100 1.394 0.0100 -7EE C21 C26 SINGLE y 1.394 0.0100 1.394 0.0100 -7EE C22 C23 SINGLE y 1.377 0.0100 1.377 0.0100 -7EE C25 C26 DOUBLE y 1.377 0.0100 1.377 0.0100 -7EE C23 C24 DOUBLE y 1.396 0.0104 1.396 0.0104 -7EE C24 C25 SINGLE y 1.396 0.0104 1.396 0.0104 -7EE C24 N01 SINGLE n 1.375 0.0178 1.375 0.0178 -7EE C01 H1 SINGLE n 1.082 0.0130 0.941 0.0116 -7EE C03 H2 SINGLE n 1.082 0.0130 0.947 0.0200 -7EE C06 H3 SINGLE n 1.082 0.0130 0.945 0.0173 -7EE C07 H4 SINGLE n 1.089 0.0100 0.980 0.0174 -7EE C07 H5 SINGLE n 1.089 0.0100 0.980 0.0174 -7EE C08 H6 SINGLE n 1.089 0.0100 0.977 0.0154 -7EE C08 H7 SINGLE n 1.089 0.0100 0.977 0.0154 -7EE C09 H8 SINGLE n 1.089 0.0100 0.992 0.0200 -7EE C10 H9 SINGLE n 1.089 0.0100 0.982 0.0165 -7EE C11 H10 SINGLE n 1.089 0.0100 0.989 0.0108 -7EE C13 H11 SINGLE n 1.089 0.0100 0.980 0.0105 -7EE C13 H12 SINGLE n 1.089 0.0100 0.980 0.0105 -7EE C14 H13 SINGLE n 1.089 0.0100 0.984 0.0176 -7EE C14 H14 SINGLE n 1.089 0.0100 0.984 0.0176 -7EE O01 H15 SINGLE n 0.966 0.0059 0.861 0.0200 -7EE C15 H16 SINGLE n 1.089 0.0100 0.978 0.0100 -7EE C15 H17 SINGLE n 1.089 0.0100 0.978 0.0100 -7EE C16 H18 SINGLE n 1.089 0.0100 0.984 0.0105 -7EE C16 H19 SINGLE n 1.089 0.0100 0.984 0.0105 -7EE C18 H20 SINGLE n 1.089 0.0100 0.974 0.0200 -7EE C18 H21 SINGLE n 1.089 0.0100 0.974 0.0200 -7EE C18 H22 SINGLE n 1.089 0.0100 0.974 0.0200 -7EE O02 H23 SINGLE n 0.970 0.0120 0.848 0.0200 -7EE C22 H24 SINGLE n 1.082 0.0130 0.941 0.0168 -7EE C23 H25 SINGLE n 1.082 0.0130 0.941 0.0138 -7EE C25 H26 SINGLE n 1.082 0.0130 0.941 0.0138 -7EE C26 H27 SINGLE n 1.082 0.0130 0.941 0.0168 -7EE N01 H28 SINGLE n 1.016 0.0100 0.877 0.0200 -7EE N01 H29 SINGLE n 1.016 0.0100 0.877 0.0200 +7EE C02 O01 SINGLE n 1.372 0.0100 1.372 0.0100 +7EE C01 C02 DOUBLE y 1.385 0.0100 1.385 0.0100 +7EE C01 C06 SINGLE y 1.387 0.0164 1.387 0.0164 +7EE C02 C03 SINGLE y 1.383 0.0100 1.383 0.0100 +7EE C05 C06 DOUBLE y 1.397 0.0100 1.397 0.0100 +7EE C03 C04 DOUBLE y 1.395 0.0100 1.395 0.0100 +7EE C04 C05 SINGLE y 1.400 0.0100 1.400 0.0100 +7EE C05 C10 SINGLE n 1.526 0.0100 1.526 0.0100 +7EE C04 C07 SINGLE n 1.512 0.0100 1.512 0.0100 +7EE C10 C14 SINGLE n 1.536 0.0100 1.536 0.0100 +7EE C09 C10 SINGLE n 1.541 0.0100 1.541 0.0100 +7EE C07 C08 SINGLE n 1.521 0.0100 1.521 0.0100 +7EE C13 C14 SINGLE n 1.533 0.0100 1.533 0.0100 +7EE C08 C09 SINGLE n 1.523 0.0100 1.523 0.0100 +7EE C09 C11 SINGLE n 1.521 0.0100 1.521 0.0100 +7EE C12 C13 SINGLE n 1.524 0.0100 1.524 0.0100 +7EE C11 C12 SINGLE n 1.537 0.0100 1.537 0.0100 +7EE C11 C15 SINGLE n 1.534 0.0100 1.534 0.0100 +7EE C12 C18 SINGLE n 1.540 0.0100 1.540 0.0100 +7EE C12 C17 SINGLE n 1.560 0.0100 1.560 0.0100 +7EE C15 C16 SINGLE n 1.535 0.0100 1.535 0.0100 +7EE C16 C17 SINGLE n 1.555 0.0116 1.555 0.0116 +7EE C17 C19 SINGLE n 1.475 0.0100 1.475 0.0100 +7EE C17 O02 SINGLE n 1.430 0.0100 1.430 0.0100 +7EE C19 C20 TRIPLE n 1.195 0.0153 1.195 0.0153 +7EE C20 C21 SINGLE n 1.428 0.0200 1.428 0.0200 +7EE C21 C22 DOUBLE y 1.393 0.0121 1.393 0.0121 +7EE C21 C26 SINGLE y 1.393 0.0121 1.393 0.0121 +7EE C22 C23 SINGLE y 1.377 0.0100 1.377 0.0100 +7EE C25 C26 DOUBLE y 1.377 0.0100 1.377 0.0100 +7EE C23 C24 DOUBLE y 1.402 0.0100 1.402 0.0100 +7EE C24 C25 SINGLE y 1.402 0.0100 1.402 0.0100 +7EE C24 N01 SINGLE n 1.376 0.0200 1.376 0.0200 +7EE C01 H1 SINGLE n 1.085 0.0150 0.945 0.0200 +7EE C03 H2 SINGLE n 1.085 0.0150 0.952 0.0200 +7EE C06 H3 SINGLE n 1.085 0.0150 0.953 0.0200 +7EE C07 H4 SINGLE n 1.092 0.0100 0.983 0.0200 +7EE C07 H5 SINGLE n 1.092 0.0100 0.983 0.0200 +7EE C08 H6 SINGLE n 1.092 0.0100 0.984 0.0200 +7EE C08 H7 SINGLE n 1.092 0.0100 0.984 0.0200 +7EE C09 H8 SINGLE n 1.092 0.0100 0.988 0.0200 +7EE C10 H9 SINGLE n 1.092 0.0100 0.991 0.0180 +7EE C11 H10 SINGLE n 1.092 0.0100 0.990 0.0193 +7EE C13 H11 SINGLE n 1.092 0.0100 0.978 0.0170 +7EE C13 H12 SINGLE n 1.092 0.0100 0.978 0.0170 +7EE C14 H13 SINGLE n 1.092 0.0100 0.983 0.0200 +7EE C14 H14 SINGLE n 1.092 0.0100 0.983 0.0200 +7EE O01 H15 SINGLE n 0.966 0.0059 0.858 0.0200 +7EE C15 H16 SINGLE n 1.092 0.0100 0.980 0.0164 +7EE C15 H17 SINGLE n 1.092 0.0100 0.980 0.0164 +7EE C16 H18 SINGLE n 1.092 0.0100 0.982 0.0103 +7EE C16 H19 SINGLE n 1.092 0.0100 0.982 0.0103 +7EE C18 H20 SINGLE n 1.092 0.0100 0.975 0.0200 +7EE C18 H21 SINGLE n 1.092 0.0100 0.975 0.0200 +7EE C18 H22 SINGLE n 1.092 0.0100 0.975 0.0200 +7EE O02 H23 SINGLE n 0.972 0.0180 0.846 0.0200 +7EE C22 H24 SINGLE n 1.085 0.0150 0.944 0.0152 +7EE C23 H25 SINGLE n 1.085 0.0150 0.942 0.0140 +7EE C25 H26 SINGLE n 1.085 0.0150 0.942 0.0140 +7EE C26 H27 SINGLE n 1.085 0.0150 0.944 0.0152 +7EE N01 H28 SINGLE n 1.013 0.0120 0.880 0.0200 +7EE N01 H29 SINGLE n 1.013 0.0120 0.880 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -158,121 +222,122 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7EE C02 C01 C06 119.372 1.50 -7EE C02 C01 H1 120.112 1.50 -7EE C06 C01 H1 120.516 1.50 -7EE O01 C02 C01 120.257 3.00 -7EE O01 C02 C03 120.257 3.00 -7EE C01 C02 C03 119.487 1.50 -7EE C02 C03 C04 121.228 1.50 -7EE C02 C03 H2 119.587 1.50 -7EE C04 C03 H2 119.185 1.50 -7EE C03 C04 C05 120.009 1.50 -7EE C03 C04 C07 118.278 1.50 -7EE C05 C04 C07 121.712 1.50 -7EE C06 C05 C04 117.780 1.50 -7EE C06 C05 C10 121.350 1.50 -7EE C04 C05 C10 120.870 1.50 -7EE C01 C06 C05 122.124 1.50 -7EE C01 C06 H3 118.819 1.50 -7EE C05 C06 H3 119.056 1.50 -7EE C04 C07 C08 113.363 1.50 -7EE C04 C07 H4 108.904 1.50 -7EE C04 C07 H5 108.904 1.50 -7EE C08 C07 H4 109.031 1.50 -7EE C08 C07 H5 109.031 1.50 -7EE H4 C07 H5 107.700 1.74 -7EE C07 C08 C09 110.477 1.50 -7EE C07 C08 H6 109.582 1.50 -7EE C07 C08 H7 109.582 1.50 -7EE C09 C08 H6 109.549 1.50 -7EE C09 C08 H7 109.549 1.50 -7EE H6 C08 H7 108.081 1.50 -7EE C10 C09 C08 109.320 1.50 -7EE C10 C09 C11 108.263 1.50 -7EE C10 C09 H8 108.561 1.50 -7EE C08 C09 C11 113.365 1.50 -7EE C08 C09 H8 108.433 1.50 -7EE C11 C09 H8 108.799 1.50 -7EE C05 C10 C14 113.944 1.50 -7EE C05 C10 C09 111.335 1.50 -7EE C05 C10 H9 106.474 1.50 -7EE C14 C10 C09 111.686 1.50 -7EE C14 C10 H9 106.633 1.50 -7EE C09 C10 H9 106.283 1.50 -7EE C09 C11 C12 112.808 1.50 -7EE C09 C11 C15 120.099 1.50 -7EE C09 C11 H10 106.178 1.50 -7EE C12 C11 C15 103.848 1.50 -7EE C12 C11 H10 106.469 1.50 -7EE C15 C11 H10 106.241 1.50 -7EE C13 C12 C11 108.353 1.50 -7EE C13 C12 C18 109.989 1.50 -7EE C13 C12 C17 116.818 1.50 -7EE C11 C12 C18 112.293 1.50 -7EE C11 C12 C17 99.874 1.50 -7EE C18 C12 C17 107.911 1.50 -7EE C14 C13 C12 111.306 1.50 -7EE C14 C13 H11 109.332 1.50 -7EE C14 C13 H12 109.332 1.50 -7EE C12 C13 H11 109.442 1.50 -7EE C12 C13 H12 109.442 1.50 -7EE H11 C13 H12 107.979 1.50 -7EE C10 C14 C13 112.391 1.50 -7EE C10 C14 H13 109.131 1.50 -7EE C10 C14 H14 109.131 1.50 -7EE C13 C14 H13 109.065 1.50 -7EE C13 C14 H14 109.065 1.50 -7EE H13 C14 H14 107.896 1.50 -7EE C02 O01 H15 120.000 3.00 -7EE C11 C15 C16 104.122 1.50 -7EE C11 C15 H16 110.972 1.50 -7EE C11 C15 H17 110.972 1.50 -7EE C16 C15 H16 111.069 1.50 -7EE C16 C15 H17 111.069 1.50 -7EE H16 C15 H17 109.060 1.50 -7EE C15 C16 C17 104.443 2.26 -7EE C15 C16 H18 110.386 1.50 -7EE C15 C16 H19 110.386 1.50 -7EE C17 C16 H18 110.432 1.50 -7EE C17 C16 H19 110.432 1.50 -7EE H18 C16 H19 108.495 1.50 -7EE C12 C17 C16 102.752 1.50 -7EE C12 C17 C19 111.365 1.50 -7EE C12 C17 O02 113.288 2.60 -7EE C16 C17 C19 110.365 1.88 -7EE C16 C17 O02 109.460 1.94 -7EE C19 C17 O02 109.248 1.50 -7EE C12 C18 H20 109.651 1.50 -7EE C12 C18 H21 109.651 1.50 -7EE C12 C18 H22 109.651 1.50 -7EE H20 C18 H21 109.337 1.50 -7EE H20 C18 H22 109.337 1.50 -7EE H21 C18 H22 109.337 1.50 -7EE C17 O02 H23 107.535 3.00 -7EE C17 C19 C20 175.946 2.62 -7EE C19 C20 C21 176.836 2.09 -7EE C20 C21 C22 120.813 1.50 -7EE C20 C21 C26 120.813 1.50 -7EE C22 C21 C26 118.374 1.50 -7EE C21 C22 C23 121.218 1.50 -7EE C21 C22 H24 119.561 1.50 -7EE C23 C22 H24 119.221 1.50 -7EE C22 C23 C24 120.441 1.50 -7EE C22 C23 H25 120.067 1.50 -7EE C24 C23 H25 119.492 1.50 -7EE C23 C24 C25 118.308 1.50 -7EE C23 C24 N01 120.846 1.50 -7EE C25 C24 N01 120.846 1.50 -7EE C26 C25 C24 120.441 1.50 -7EE C26 C25 H26 120.067 1.50 -7EE C24 C25 H26 119.492 1.50 -7EE C21 C26 C25 121.218 1.50 -7EE C21 C26 H27 119.561 1.50 -7EE C25 C26 H27 119.221 1.50 -7EE C24 N01 H28 119.811 2.73 -7EE C24 N01 H29 119.811 2.73 -7EE H28 N01 H29 120.379 3.00 +7EE C02 C01 C06 119.396 1.50 +7EE C02 C01 H1 120.105 1.50 +7EE C06 C01 H1 120.499 1.50 +7EE O01 C02 C01 120.620 3.00 +7EE O01 C02 C03 119.885 3.00 +7EE C01 C02 C03 119.495 1.50 +7EE C02 C03 C04 121.240 1.50 +7EE C02 C03 H2 119.530 1.50 +7EE C04 C03 H2 119.230 1.50 +7EE C03 C04 C05 119.955 1.50 +7EE C03 C04 C07 118.221 1.50 +7EE C05 C04 C07 121.825 1.50 +7EE C06 C05 C04 117.656 1.50 +7EE C06 C05 C10 121.368 1.50 +7EE C04 C05 C10 120.975 1.50 +7EE C01 C06 C05 122.258 1.50 +7EE C01 C06 H3 118.757 1.50 +7EE C05 C06 H3 118.985 1.50 +7EE C04 C07 C08 113.450 1.50 +7EE C04 C07 H4 108.837 1.50 +7EE C04 C07 H5 108.837 1.50 +7EE C08 C07 H4 109.042 1.50 +7EE C08 C07 H5 109.042 1.50 +7EE H4 C07 H5 107.709 2.13 +7EE C07 C08 C09 110.396 1.50 +7EE C07 C08 H6 109.599 1.50 +7EE C07 C08 H7 109.599 1.50 +7EE C09 C08 H6 109.479 1.85 +7EE C09 C08 H7 109.479 1.85 +7EE H6 C08 H7 108.242 2.06 +7EE C10 C09 C08 109.317 1.50 +7EE C10 C09 C11 108.262 1.50 +7EE C10 C09 H8 108.697 1.50 +7EE C08 C09 C11 113.376 1.50 +7EE C08 C09 H8 108.315 1.50 +7EE C11 C09 H8 108.776 1.50 +7EE C05 C10 C14 113.997 1.50 +7EE C05 C10 C09 111.378 1.50 +7EE C05 C10 H9 106.482 1.50 +7EE C14 C10 C09 111.772 1.50 +7EE C14 C10 H9 106.359 1.50 +7EE C09 C10 H9 106.295 1.50 +7EE C09 C11 C12 112.814 1.50 +7EE C09 C11 C15 119.857 1.50 +7EE C09 C11 H10 106.419 1.50 +7EE C12 C11 C15 103.857 1.50 +7EE C12 C11 H10 106.424 1.59 +7EE C15 C11 H10 106.275 1.50 +7EE C13 C12 C11 108.499 1.50 +7EE C13 C12 C18 109.966 1.50 +7EE C13 C12 C17 116.895 1.50 +7EE C11 C12 C18 112.338 1.50 +7EE C11 C12 C17 99.905 1.50 +7EE C18 C12 C17 108.060 1.50 +7EE C14 C13 C12 111.256 1.50 +7EE C14 C13 H11 109.384 1.50 +7EE C14 C13 H12 109.384 1.50 +7EE C12 C13 H11 109.456 1.50 +7EE C12 C13 H12 109.456 1.50 +7EE H11 C13 H12 107.936 1.50 +7EE C10 C14 C13 112.466 1.50 +7EE C10 C14 H13 109.106 1.50 +7EE C10 C14 H14 109.106 1.50 +7EE C13 C14 H13 109.213 1.50 +7EE C13 C14 H14 109.213 1.50 +7EE H13 C14 H14 107.532 3.00 +7EE C02 O01 H15 109.827 3.00 +7EE C11 C15 C16 104.217 1.50 +7EE C11 C15 H16 110.993 1.50 +7EE C11 C15 H17 110.993 1.50 +7EE C16 C15 H16 111.001 1.50 +7EE C16 C15 H17 111.001 1.50 +7EE H16 C15 H17 108.868 2.99 +7EE C15 C16 C17 104.595 3.00 +7EE C15 C16 H18 110.399 1.50 +7EE C15 C16 H19 110.399 1.50 +7EE C17 C16 H18 110.302 1.74 +7EE C17 C16 H19 110.302 1.74 +7EE H18 C16 H19 108.565 1.50 +7EE C12 C17 C16 102.906 1.50 +7EE C12 C17 C19 111.082 1.50 +7EE C12 C17 O02 112.820 3.00 +7EE C16 C17 C19 110.026 1.50 +7EE C16 C17 O02 110.364 3.00 +7EE C19 C17 O02 109.011 1.62 +7EE C12 C18 H20 109.711 1.50 +7EE C12 C18 H21 109.711 1.50 +7EE C12 C18 H22 109.711 1.50 +7EE H20 C18 H21 109.325 1.85 +7EE H20 C18 H22 109.325 1.85 +7EE H21 C18 H22 109.325 1.85 +7EE C17 O02 H23 108.808 3.00 +7EE C17 C19 C20 180.000 3.00 +7EE C19 C20 C21 180.000 3.00 +7EE C20 C21 C22 120.757 1.50 +7EE C20 C21 C26 120.757 1.50 +7EE C22 C21 C26 118.485 1.50 +7EE C21 C22 C23 121.050 1.50 +7EE C21 C22 H24 119.642 1.50 +7EE C23 C22 H24 119.309 1.50 +7EE C22 C23 C24 120.510 1.50 +7EE C22 C23 H25 120.012 1.50 +7EE C24 C23 H25 119.478 1.50 +7EE C23 C24 C25 118.395 1.50 +7EE C23 C24 N01 120.803 1.50 +7EE C25 C24 N01 120.803 1.50 +7EE C26 C25 C24 120.510 1.50 +7EE C26 C25 H26 120.012 1.50 +7EE C24 C25 H26 119.478 1.50 +7EE C21 C26 C25 121.050 1.50 +7EE C21 C26 H27 119.642 1.50 +7EE C25 C26 H27 119.309 1.50 +7EE C24 N01 H28 119.681 3.00 +7EE C24 N01 H29 119.681 3.00 +7EE H28 N01 H29 120.637 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -283,38 +348,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7EE const_sp2_sp2_2 C06 C01 C02 O01 180.000 5.0 2 -7EE const_41 C02 C01 C06 C05 0.000 10.0 2 -7EE sp3_sp3_56 C09 C11 C12 C18 180.000 10.0 3 -7EE sp3_sp3_103 C09 C11 C15 C16 60.000 10.0 3 -7EE sp3_sp3_49 C18 C12 C13 C14 180.000 10.0 3 -7EE sp3_sp3_71 C18 C12 C17 C19 180.000 10.0 3 -7EE sp3_sp3_109 C13 C12 C18 H20 180.000 10.0 3 -7EE sp3_sp3_37 C12 C13 C14 C10 60.000 10.0 3 -7EE sp3_sp3_82 C11 C15 C16 C17 -60.000 10.0 3 -7EE sp3_sp3_74 C15 C16 C17 C19 180.000 10.0 3 -7EE sp3_sp3_120 C19 C17 O02 H23 -60.000 10.0 3 -7EE sp2_sp2_1 C01 C02 O01 H15 180.000 5.0 2 -7EE const_sp2_sp2_7 O01 C02 C03 C04 180.000 5.0 2 -7EE other_tor_1 C17 C19 C20 C21 180.000 10.0 1 -7EE other_tor_2 C19 C20 C21 C22 90.000 10.0 1 -7EE const_23 C20 C21 C22 C23 180.000 10.0 2 -7EE const_47 C20 C21 C26 C25 180.000 10.0 2 -7EE const_25 C21 C22 C23 C24 0.000 10.0 2 -7EE const_30 C22 C23 C24 N01 180.000 10.0 2 -7EE const_35 N01 C24 C25 C26 180.000 10.0 2 -7EE sp2_sp2_3 C23 C24 N01 H28 180.000 5.0 2 -7EE const_37 C24 C25 C26 C21 0.000 10.0 2 -7EE const_sp2_sp2_9 C02 C03 C04 C05 0.000 5.0 2 -7EE const_13 C03 C04 C05 C06 0.000 10.0 2 -7EE sp2_sp3_10 C03 C04 C07 C08 180.000 10.0 6 -7EE const_17 C04 C05 C06 C01 0.000 10.0 2 -7EE sp2_sp3_5 C06 C05 C10 C14 -60.000 10.0 6 -7EE sp3_sp3_19 C04 C07 C08 C09 60.000 10.0 3 -7EE sp3_sp3_10 C07 C08 C09 C10 -60.000 10.0 3 -7EE sp3_sp3_91 C10 C09 C11 C12 180.000 10.0 3 -7EE sp3_sp3_1 C08 C09 C10 C05 60.000 10.0 3 -7EE sp3_sp3_31 C05 C10 C14 C13 180.000 10.0 3 +7EE const_0 C06 C01 C02 O01 180.000 0.0 1 +7EE const_1 C02 C01 C06 C05 0.000 0.0 1 +7EE sp3_sp3_1 C09 C11 C12 C18 180.000 10.0 3 +7EE sp3_sp3_2 C09 C11 C15 C16 60.000 10.0 3 +7EE sp3_sp3_3 C18 C12 C13 C14 180.000 10.0 3 +7EE sp3_sp3_4 C18 C12 C17 C19 180.000 10.0 3 +7EE sp3_sp3_5 C13 C12 C18 H20 180.000 10.0 3 +7EE sp3_sp3_6 C12 C13 C14 C10 60.000 10.0 3 +7EE sp3_sp3_7 C11 C15 C16 C17 -60.000 10.0 3 +7EE sp3_sp3_8 C15 C16 C17 C19 180.000 10.0 3 +7EE sp3_sp3_9 C19 C17 O02 H23 -60.000 10.0 3 +7EE sp2_sp2_1 C01 C02 O01 H15 180.000 5.0 2 +7EE const_2 O01 C02 C03 C04 180.000 0.0 1 +7EE const_3 C20 C21 C22 C23 180.000 0.0 1 +7EE const_4 C20 C21 C26 C25 180.000 0.0 1 +7EE const_5 C21 C22 C23 C24 0.000 0.0 1 +7EE const_6 C22 C23 C24 N01 180.000 0.0 1 +7EE const_7 N01 C24 C25 C26 180.000 0.0 1 +7EE sp2_sp2_2 C23 C24 N01 H28 180.000 5.0 2 +7EE const_8 C24 C25 C26 C21 0.000 0.0 1 +7EE const_9 C02 C03 C04 C05 0.000 0.0 1 +7EE const_10 C03 C04 C05 C06 0.000 0.0 1 +7EE sp2_sp3_1 C03 C04 C07 C08 180.000 20.0 6 +7EE const_11 C04 C05 C06 C01 0.000 0.0 1 +7EE sp2_sp3_2 C06 C05 C10 C14 -60.000 20.0 6 +7EE sp3_sp3_10 C04 C07 C08 C09 60.000 10.0 3 +7EE sp3_sp3_11 C07 C08 C09 C10 -60.000 10.0 3 +7EE sp3_sp3_12 C10 C09 C11 C12 180.000 10.0 3 +7EE sp3_sp3_13 C08 C09 C10 C05 60.000 10.0 3 +7EE sp3_sp3_14 C05 C10 C14 C13 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -323,63 +387,101 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -7EE chir_1 C09 C11 C10 C08 negative -7EE chir_2 C10 C05 C09 C14 positive -7EE chir_3 C11 C12 C09 C15 positive -7EE chir_4 C12 C17 C11 C13 positive -7EE chir_5 C17 O02 C19 C12 positive +7EE chir_1 C09 C11 C10 C08 negative +7EE chir_2 C10 C05 C09 C14 positive +7EE chir_3 C11 C12 C09 C15 positive +7EE chir_4 C12 C17 C11 C13 positive +7EE chir_5 C17 O02 C19 C12 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -7EE plan-1 C01 0.020 -7EE plan-1 C02 0.020 -7EE plan-1 C03 0.020 -7EE plan-1 C04 0.020 -7EE plan-1 C05 0.020 -7EE plan-1 C06 0.020 -7EE plan-1 C07 0.020 -7EE plan-1 C10 0.020 -7EE plan-1 H1 0.020 -7EE plan-1 H2 0.020 -7EE plan-1 H3 0.020 -7EE plan-1 O01 0.020 -7EE plan-2 C20 0.020 -7EE plan-2 C21 0.020 -7EE plan-2 C22 0.020 -7EE plan-2 C23 0.020 -7EE plan-2 C24 0.020 -7EE plan-2 C25 0.020 -7EE plan-2 C26 0.020 -7EE plan-2 H24 0.020 -7EE plan-2 H25 0.020 -7EE plan-2 H26 0.020 -7EE plan-2 H27 0.020 -7EE plan-2 N01 0.020 -7EE plan-3 C24 0.020 -7EE plan-3 H28 0.020 -7EE plan-3 H29 0.020 -7EE plan-3 N01 0.020 +7EE plan-1 C01 0.020 +7EE plan-1 C02 0.020 +7EE plan-1 C03 0.020 +7EE plan-1 C04 0.020 +7EE plan-1 C05 0.020 +7EE plan-1 C06 0.020 +7EE plan-1 C07 0.020 +7EE plan-1 C10 0.020 +7EE plan-1 H1 0.020 +7EE plan-1 H2 0.020 +7EE plan-1 H3 0.020 +7EE plan-1 O01 0.020 +7EE plan-2 C20 0.020 +7EE plan-2 C21 0.020 +7EE plan-2 C22 0.020 +7EE plan-2 C23 0.020 +7EE plan-2 C24 0.020 +7EE plan-2 C25 0.020 +7EE plan-2 C26 0.020 +7EE plan-2 H24 0.020 +7EE plan-2 H25 0.020 +7EE plan-2 H26 0.020 +7EE plan-2 H27 0.020 +7EE plan-2 N01 0.020 +7EE plan-3 C24 0.020 +7EE plan-3 H28 0.020 +7EE plan-3 H29 0.020 +7EE plan-3 N01 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7EE ring-1 C01 YES +7EE ring-1 C02 YES +7EE ring-1 C03 YES +7EE ring-1 C04 YES +7EE ring-1 C05 YES +7EE ring-1 C06 YES +7EE ring-2 C09 NO +7EE ring-2 C10 NO +7EE ring-2 C11 NO +7EE ring-2 C12 NO +7EE ring-2 C13 NO +7EE ring-2 C14 NO +7EE ring-3 C11 NO +7EE ring-3 C12 NO +7EE ring-3 C15 NO +7EE ring-3 C16 NO +7EE ring-3 C17 NO +7EE ring-4 C21 YES +7EE ring-4 C22 YES +7EE ring-4 C23 YES +7EE ring-4 C24 YES +7EE ring-4 C25 YES +7EE ring-4 C26 YES +7EE ring-5 C04 NO +7EE ring-5 C05 NO +7EE ring-5 C07 NO +7EE ring-5 C08 NO +7EE ring-5 C09 NO +7EE ring-5 C10 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -7EE SMILES ACDLabs 12.01 c4c(cc3CCC5C1C(C)(C(CC1)(C#Cc2ccc(N)cc2)O)CCC5c3c4)O -7EE InChI InChI 1.03 InChI=1S/C26H29NO2/c1-25-13-11-22-21-9-7-20(28)16-18(21)4-8-23(22)24(25)12-15-26(25,29)14-10-17-2-5-19(27)6-3-17/h2-3,5-7,9,16,22-24,28-29H,4,8,11-13,15,27H2,1H3/t22-,23-,24+,25+,26+/m1/s1 -7EE InChIKey InChI 1.03 FQPSDHHNLDJLLV-JMTTVTNBSA-N -7EE SMILES_CANONICAL CACTVS 3.385 C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#Cc5ccc(N)cc5 -7EE SMILES CACTVS 3.385 C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[C]2(O)C#Cc5ccc(N)cc5 -7EE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(C#Cc5ccc(cc5)N)O)O -7EE SMILES "OpenEye OEToolkits" 2.0.6 CC12CCC3c4ccc(cc4CCC3C1CCC2(C#Cc5ccc(cc5)N)O)O +7EE SMILES ACDLabs 12.01 "c4c(cc3CCC5C1C(C)(C(CC1)(C#Cc2ccc(N)cc2)O)CCC5c3c4)O" +7EE InChI InChI 1.03 "InChI=1S/C26H29NO2/c1-25-13-11-22-21-9-7-20(28)16-18(21)4-8-23(22)24(25)12-15-26(25,29)14-10-17-2-5-19(27)6-3-17/h2-3,5-7,9,16,22-24,28-29H,4,8,11-13,15,27H2,1H3/t22-,23-,24+,25+,26+/m1/s1" +7EE InChIKey InChI 1.03 FQPSDHHNLDJLLV-JMTTVTNBSA-N +7EE SMILES_CANONICAL CACTVS 3.385 "C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#Cc5ccc(N)cc5" +7EE SMILES CACTVS 3.385 "C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[C]2(O)C#Cc5ccc(N)cc5" +7EE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(C#Cc5ccc(cc5)N)O)O" +7EE SMILES "OpenEye OEToolkits" 2.0.6 "CC12CCC3c4ccc(cc4CCC3C1CCC2(C#Cc5ccc(cc5)N)O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7EE acedrg 243 "dictionary generator" -7EE acedrg_database 11 "data source" -7EE rdkit 2017.03.2 "Chemoinformatics tool" -7EE refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7EE acedrg 326 "dictionary generator" +7EE acedrg_database 12 "data source" +7EE rdkit 2023.03.3 "Chemoinformatics tool" +7EE servalcat 0.4.120 'optimization tool' diff --git a/7/7GK.cif b/7/7GK.cif index c0700399a..c00ae59a9 100644 --- a/7/7GK.cif +++ b/7/7GK.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,112 +7,159 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -7GK 7GK 2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile NON-POLYMER 40 23 . -# +7GK 7GK "2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile" NON-POLYMER 40 23 . + data_comp_7GK -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7GK CAR C CH2 0 21.551 35.322 -8.331 -7GK CAS C CH2 0 22.531 35.354 -9.489 -7GK NAT N NT1 0 22.706 34.019 -10.060 -7GK CAU C CH2 0 23.186 33.079 -9.047 -7GK CAV C CH2 0 22.224 33.005 -7.875 -7GK NAQ N NR6 0 21.983 34.345 -7.322 -7GK CAN C CR6 0 22.150 34.653 -5.993 -7GK CAO C CR16 0 23.046 35.663 -5.594 -7GK CAP C CR16 0 23.210 35.967 -4.252 -7GK CAM C CR16 0 21.434 33.962 -4.998 -7GK CAL C CR16 0 21.609 34.278 -3.659 -7GK CAJ C CR6 0 22.498 35.280 -3.266 -7GK CAH C CR5 0 22.679 35.613 -1.853 -7GK CAI C CR15 0 22.928 36.823 -1.269 -7GK CAE C CR56 0 23.022 36.627 0.119 -7GK CAD C CR6 0 23.255 37.441 1.237 -7GK CAK C CSP 0 23.473 38.858 1.124 -7GK NAW N NSP 0 23.688 39.983 1.030 -7GK CAA C CR16 0 23.273 36.842 2.496 -7GK CAB C CR16 0 23.059 35.457 2.600 -7GK NAC N NRD6 0 22.834 34.649 1.549 -7GK CAF C CR56 0 22.820 35.246 0.344 -7GK NAG N NR5 0 22.614 34.645 -0.862 -7GK H1 H H 0 21.490 36.221 -7.924 -7GK H2 H H 0 20.654 35.076 -8.664 -7GK H3 H H 0 22.199 35.968 -10.185 -7GK H4 H H 0 23.402 35.692 -9.173 -7GK H5 H H 0 21.929 33.731 -10.393 -7GK H7 H H 0 24.073 33.368 -8.727 -7GK H8 H H 0 23.283 32.185 -9.449 -7GK H9 H H 0 22.602 32.418 -7.174 -7GK H10 H H 0 21.368 32.613 -8.174 -7GK H11 H H 0 23.534 36.136 -6.244 -7GK H12 H H 0 23.816 36.651 -3.998 -7GK H13 H H 0 20.832 33.283 -5.243 -7GK H14 H H 0 21.120 33.805 -2.998 -7GK H15 H H 0 23.019 37.644 -1.721 -7GK H16 H H 0 23.427 37.371 3.260 -7GK H17 H H 0 23.074 35.067 3.457 -7GK H18 H H 0 22.465 33.785 -0.987 +7GK CAR C1 C CH2 0 21.921 35.419 -8.520 +7GK CAS C2 C CH2 0 23.033 35.228 -9.533 +7GK NAT N1 N N31 0 22.990 33.857 -10.098 +7GK CAU C3 C CH2 0 23.014 32.804 -9.051 +7GK CAV C4 C CH2 0 21.937 33.032 -8.006 +7GK NAQ N2 N NH0 0 22.013 34.401 -7.449 +7GK CAN C5 C CR6 0 22.211 34.703 -6.004 +7GK CAO C6 C CR16 0 22.687 35.957 -5.546 +7GK CAP C7 C CR16 0 22.846 36.234 -4.199 +7GK CAM C8 C CR16 0 21.856 33.780 -4.991 +7GK CAL C9 C CR16 0 22.018 34.065 -3.647 +7GK CAJ C10 C CR6 0 22.525 35.296 -3.207 +7GK CAH C11 C CR5 0 22.689 35.623 -1.770 +7GK CAI C12 C CR15 0 23.037 36.819 -1.181 +7GK CAE C13 C CR56 0 23.077 36.633 0.209 +7GK CAD C14 C CR6 0 23.350 37.438 1.322 +7GK CAK C15 C CSP 0 23.687 38.826 1.171 +7GK NAW N3 N NSP 0 23.955 39.931 1.051 +7GK CAA C16 C CR16 0 23.284 36.864 2.567 +7GK CAB C17 C CR16 0 22.954 35.510 2.691 +7GK NAC N4 N N20 0 22.687 34.704 1.654 +7GK CAF C18 C CR56 0 22.754 35.281 0.446 +7GK NAG N5 N NH1 0 22.528 34.682 -0.756 +7GK H1 H1 H H 0 21.054 35.340 -8.973 +7GK H2 H2 H H 0 21.975 36.317 -8.147 +7GK H3 H3 H H 0 22.930 35.875 -10.257 +7GK H4 H4 H H 0 23.899 35.382 -9.106 +7GK H5 H5 H H 0 23.655 33.735 -10.684 +7GK H7 H7 H H 0 23.891 32.792 -8.620 +7GK H8 H8 H H 0 22.877 31.934 -9.473 +7GK H9 H9 H H 0 22.047 32.371 -7.300 +7GK H10 H10 H H 0 21.056 32.890 -8.412 +7GK H11 H11 H H 0 22.937 36.614 -6.165 +7GK H12 H12 H H 0 23.190 37.076 -3.946 +7GK H13 H13 H H 0 21.518 32.938 -5.226 +7GK H14 H14 H H 0 21.781 33.409 -3.014 +7GK H15 H15 H H 0 23.207 37.630 -1.633 +7GK H16 H16 H H 0 23.464 37.390 3.329 +7GK H17 H17 H H 0 22.915 35.139 3.556 +7GK H18 H18 H H 0 22.308 33.828 -0.856 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7GK CAR C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<4>,2|C<3>,3|H<1>} +7GK CAS C[6](C[6]N[6]HH)(N[6]C[6]H)(H)2{1|C<3>,1|C<4>,2|H<1>} +7GK NAT N[6](C[6]C[6]HH)2(H){1|N<3>,4|H<1>} +7GK CAU C[6](C[6]N[6]HH)(N[6]C[6]H)(H)2{1|C<3>,1|C<4>,2|H<1>} +7GK CAV C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<4>,2|C<3>,3|H<1>} +7GK NAQ N[6](C[6a]C[6a]2)(C[6]C[6]HH)2{1|N<3>,2|C<3>,6|H<1>} +7GK CAN C[6a](C[6a]C[6a]H)2(N[6]C[6]2){1|C<3>,2|C<4>,6|H<1>} +7GK CAO C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|C<4>} +7GK CAP C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<3>} +7GK CAM C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|C<4>} +7GK CAL C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<3>} +7GK CAJ C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +7GK CAH C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>} +7GK CAI C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|C<2>,1|H<1>,1|N<2>,3|C<3>} +7GK CAE C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]C){2|C<3>,2|H<1>} +7GK CAD C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(CN){1|C<3>,1|N<2>,1|N<3>,2|H<1>} +7GK CAK C(C[6a]C[5a,6a]C[6a])(N) +7GK NAW N(CC[6a]) +7GK CAA C[6a](C[6a]C[5a,6a]C)(C[6a]N[6a]H)(H){2|C<3>} +7GK CAB C[6a](N[6a]C[5a,6a])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|N<3>} +7GK NAC N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +7GK CAF C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<2>,2|C<3>,2|H<1>} +7GK NAG N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,4|C<3>} +7GK H1 H(C[6]C[6]N[6]H) +7GK H2 H(C[6]C[6]N[6]H) +7GK H3 H(C[6]C[6]N[6]H) +7GK H4 H(C[6]C[6]N[6]H) +7GK H5 H(N[6]C[6]2) +7GK H7 H(C[6]C[6]N[6]H) +7GK H8 H(C[6]C[6]N[6]H) +7GK H9 H(C[6]C[6]N[6]H) +7GK H10 H(C[6]C[6]N[6]H) +7GK H11 H(C[6a]C[6a]2) +7GK H12 H(C[6a]C[6a]2) +7GK H13 H(C[6a]C[6a]2) +7GK H14 H(C[6a]C[6a]2) +7GK H15 H(C[5a]C[5a,6a]C[5a]) +7GK H16 H(C[6a]C[6a]2) +7GK H17 H(C[6a]C[6a]N[6a]) +7GK H18 H(N[5a]C[5a,6a]C[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7GK CAS NAT SINGLE n 1.460 0.0112 1.460 0.0112 -7GK NAT CAU SINGLE n 1.460 0.0112 1.460 0.0112 -7GK CAR CAS SINGLE n 1.516 0.0100 1.516 0.0100 -7GK CAU CAV SINGLE n 1.516 0.0100 1.516 0.0100 -7GK CAR NAQ SINGLE n 1.467 0.0100 1.467 0.0100 -7GK CAV NAQ SINGLE n 1.467 0.0100 1.467 0.0100 -7GK NAQ CAN SINGLE n 1.370 0.0200 1.370 0.0200 -7GK CAN CAO DOUBLE y 1.404 0.0121 1.404 0.0121 -7GK CAN CAM SINGLE y 1.404 0.0121 1.404 0.0121 -7GK CAO CAP SINGLE y 1.383 0.0100 1.383 0.0100 -7GK CAM CAL DOUBLE y 1.383 0.0100 1.383 0.0100 -7GK CAP CAJ DOUBLE y 1.392 0.0100 1.392 0.0100 -7GK CAL CAJ SINGLE y 1.392 0.0100 1.392 0.0100 -7GK CAJ CAH SINGLE n 1.462 0.0100 1.462 0.0100 -7GK CAH CAI DOUBLE y 1.366 0.0100 1.366 0.0100 -7GK CAH NAG SINGLE y 1.384 0.0100 1.384 0.0100 -7GK CAI CAE SINGLE y 1.414 0.0200 1.414 0.0200 -7GK CAF NAG SINGLE y 1.362 0.0100 1.362 0.0100 -7GK CAE CAF DOUBLE y 1.413 0.0132 1.413 0.0132 -7GK CAE CAD SINGLE y 1.400 0.0159 1.400 0.0159 -7GK NAC CAF SINGLE y 1.339 0.0100 1.339 0.0100 -7GK CAK NAW TRIPLE n 1.149 0.0200 1.149 0.0200 -7GK CAD CAK SINGLE n 1.439 0.0100 1.439 0.0100 -7GK CAD CAA DOUBLE y 1.391 0.0136 1.391 0.0136 -7GK CAB NAC DOUBLE y 1.339 0.0100 1.339 0.0100 -7GK CAA CAB SINGLE y 1.395 0.0149 1.395 0.0149 -7GK CAR H1 SINGLE n 1.089 0.0100 0.988 0.0200 -7GK CAR H2 SINGLE n 1.089 0.0100 0.988 0.0200 -7GK CAS H3 SINGLE n 1.089 0.0100 0.986 0.0200 -7GK CAS H4 SINGLE n 1.089 0.0100 0.986 0.0200 -7GK NAT H5 SINGLE n 1.036 0.0160 0.893 0.0200 -7GK CAU H7 SINGLE n 1.089 0.0100 0.986 0.0200 -7GK CAU H8 SINGLE n 1.089 0.0100 0.986 0.0200 -7GK CAV H9 SINGLE n 1.089 0.0100 0.988 0.0200 -7GK CAV H10 SINGLE n 1.089 0.0100 0.988 0.0200 -7GK CAO H11 SINGLE n 1.082 0.0130 0.940 0.0180 -7GK CAP H12 SINGLE n 1.082 0.0130 0.948 0.0100 -7GK CAM H13 SINGLE n 1.082 0.0130 0.940 0.0180 -7GK CAL H14 SINGLE n 1.082 0.0130 0.948 0.0100 -7GK CAI H15 SINGLE n 1.082 0.0130 0.941 0.0120 -7GK CAA H16 SINGLE n 1.082 0.0130 0.942 0.0168 -7GK CAB H17 SINGLE n 1.082 0.0130 0.942 0.0183 -7GK NAG H18 SINGLE n 1.016 0.0100 0.882 0.0200 +7GK CAS NAT SINGLE n 1.468 0.0169 1.468 0.0169 +7GK NAT CAU SINGLE n 1.468 0.0169 1.468 0.0169 +7GK CAR CAS SINGLE n 1.512 0.0108 1.512 0.0108 +7GK CAU CAV SINGLE n 1.512 0.0108 1.512 0.0108 +7GK CAR NAQ SINGLE n 1.464 0.0104 1.464 0.0104 +7GK CAV NAQ SINGLE n 1.464 0.0104 1.464 0.0104 +7GK NAQ CAN SINGLE n 1.402 0.0200 1.402 0.0200 +7GK CAN CAO DOUBLE y 1.403 0.0124 1.403 0.0124 +7GK CAN CAM SINGLE y 1.403 0.0124 1.403 0.0124 +7GK CAO CAP SINGLE y 1.383 0.0160 1.383 0.0160 +7GK CAM CAL DOUBLE y 1.383 0.0160 1.383 0.0160 +7GK CAP CAJ DOUBLE y 1.402 0.0100 1.402 0.0100 +7GK CAL CAJ SINGLE y 1.402 0.0100 1.402 0.0100 +7GK CAJ CAH SINGLE n 1.461 0.0142 1.461 0.0142 +7GK CAH CAI DOUBLE y 1.372 0.0132 1.372 0.0132 +7GK CAH NAG SINGLE y 1.386 0.0100 1.386 0.0100 +7GK CAI CAE SINGLE y 1.410 0.0200 1.410 0.0200 +7GK CAF NAG SINGLE y 1.362 0.0100 1.362 0.0100 +7GK CAE CAF DOUBLE y 1.418 0.0153 1.418 0.0153 +7GK CAE CAD SINGLE y 1.403 0.0130 1.403 0.0130 +7GK NAC CAF SINGLE y 1.339 0.0100 1.339 0.0100 +7GK CAK NAW TRIPLE n 1.143 0.0100 1.143 0.0100 +7GK CAD CAK SINGLE n 1.437 0.0100 1.437 0.0100 +7GK CAD CAA DOUBLE y 1.373 0.0103 1.373 0.0103 +7GK CAB NAC DOUBLE y 1.339 0.0100 1.339 0.0100 +7GK CAA CAB SINGLE y 1.397 0.0135 1.397 0.0135 +7GK CAR H1 SINGLE n 1.092 0.0100 0.979 0.0176 +7GK CAR H2 SINGLE n 1.092 0.0100 0.979 0.0176 +7GK CAS H3 SINGLE n 1.092 0.0100 0.977 0.0100 +7GK CAS H4 SINGLE n 1.092 0.0100 0.977 0.0100 +7GK NAT H5 SINGLE n 1.018 0.0520 0.894 0.0200 +7GK CAU H7 SINGLE n 1.092 0.0100 0.977 0.0100 +7GK CAU H8 SINGLE n 1.092 0.0100 0.977 0.0100 +7GK CAV H9 SINGLE n 1.092 0.0100 0.979 0.0176 +7GK CAV H10 SINGLE n 1.092 0.0100 0.979 0.0176 +7GK CAO H11 SINGLE n 1.085 0.0150 0.938 0.0100 +7GK CAP H12 SINGLE n 1.085 0.0150 0.945 0.0200 +7GK CAM H13 SINGLE n 1.085 0.0150 0.938 0.0100 +7GK CAL H14 SINGLE n 1.085 0.0150 0.945 0.0200 +7GK CAI H15 SINGLE n 1.085 0.0150 0.944 0.0158 +7GK CAA H16 SINGLE n 1.085 0.0150 0.943 0.0169 +7GK CAB H17 SINGLE n 1.085 0.0150 0.942 0.0164 +7GK NAG H18 SINGLE n 1.013 0.0120 0.890 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -121,80 +167,81 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7GK CAS CAR NAQ 110.454 1.50 -7GK CAS CAR H1 109.625 1.50 -7GK CAS CAR H2 109.625 1.50 -7GK NAQ CAR H1 109.542 1.50 -7GK NAQ CAR H2 109.542 1.50 -7GK H1 CAR H2 108.196 1.50 -7GK NAT CAS CAR 110.811 1.78 -7GK NAT CAS H3 109.479 1.50 -7GK NAT CAS H4 109.479 1.50 -7GK CAR CAS H3 109.527 1.50 -7GK CAR CAS H4 109.527 1.50 -7GK H3 CAS H4 108.060 1.50 -7GK CAS NAT CAU 110.165 1.50 -7GK CAS NAT H5 109.673 3.00 -7GK CAU NAT H5 109.673 3.00 -7GK NAT CAU CAV 110.811 1.78 -7GK NAT CAU H7 109.479 1.50 -7GK NAT CAU H8 109.479 1.50 -7GK CAV CAU H7 109.527 1.50 -7GK CAV CAU H8 109.527 1.50 -7GK H7 CAU H8 108.060 1.50 -7GK CAU CAV NAQ 110.454 1.50 -7GK CAU CAV H9 109.625 1.50 -7GK CAU CAV H10 109.625 1.50 -7GK NAQ CAV H9 109.542 1.50 -7GK NAQ CAV H10 109.542 1.50 -7GK H9 CAV H10 108.196 1.50 -7GK CAR NAQ CAV 113.487 2.47 -7GK CAR NAQ CAN 123.256 1.50 -7GK CAV NAQ CAN 123.256 1.50 -7GK NAQ CAN CAO 120.507 1.52 -7GK NAQ CAN CAM 120.507 1.52 -7GK CAO CAN CAM 118.985 1.78 -7GK CAN CAO CAP 120.586 1.50 -7GK CAN CAO H11 119.681 1.50 -7GK CAP CAO H11 119.733 1.50 -7GK CAO CAP CAJ 120.742 1.50 -7GK CAO CAP H12 119.765 1.50 -7GK CAJ CAP H12 119.492 1.50 -7GK CAN CAM CAL 120.586 1.50 -7GK CAN CAM H13 119.681 1.50 -7GK CAL CAM H13 119.733 1.50 -7GK CAM CAL CAJ 120.742 1.50 -7GK CAM CAL H14 119.765 1.50 -7GK CAJ CAL H14 119.492 1.50 -7GK CAP CAJ CAL 118.358 1.50 -7GK CAP CAJ CAH 120.821 1.54 -7GK CAL CAJ CAH 120.821 1.54 -7GK CAJ CAH CAI 130.036 1.50 -7GK CAJ CAH NAG 121.649 1.93 -7GK CAI CAH NAG 108.315 1.50 -7GK CAH CAI CAE 108.342 1.50 -7GK CAH CAI H15 125.676 1.50 -7GK CAE CAI H15 125.982 1.50 -7GK CAI CAE CAF 107.183 1.50 -7GK CAI CAE CAD 134.248 3.00 -7GK CAF CAE CAD 118.569 1.59 -7GK CAE CAD CAK 121.517 2.65 -7GK CAE CAD CAA 119.276 1.50 -7GK CAK CAD CAA 119.207 1.50 -7GK NAW CAK CAD 177.968 1.50 -7GK CAD CAA CAB 119.582 1.50 -7GK CAD CAA H16 119.355 1.50 -7GK CAB CAA H16 121.063 1.50 -7GK NAC CAB CAA 123.431 1.50 -7GK NAC CAB H17 117.963 1.50 -7GK CAA CAB H17 118.605 1.50 -7GK CAF NAC CAB 114.106 1.50 -7GK NAG CAF CAE 108.300 1.50 -7GK NAG CAF NAC 126.664 1.65 -7GK CAE CAF NAC 125.036 1.50 -7GK CAH NAG CAF 107.861 1.55 -7GK CAH NAG H18 126.231 1.50 -7GK CAF NAG H18 125.909 1.50 +7GK CAS CAR NAQ 110.294 1.50 +7GK CAS CAR H1 109.548 1.50 +7GK CAS CAR H2 109.548 1.50 +7GK NAQ CAR H1 109.592 1.50 +7GK NAQ CAR H2 109.592 1.50 +7GK H1 CAR H2 108.159 1.50 +7GK NAT CAS CAR 110.377 1.77 +7GK NAT CAS H3 109.220 1.87 +7GK NAT CAS H4 109.220 1.87 +7GK CAR CAS H3 109.597 1.50 +7GK CAR CAS H4 109.597 1.50 +7GK H3 CAS H4 108.302 2.66 +7GK CAS NAT CAU 110.554 1.50 +7GK CAS NAT H5 110.896 3.00 +7GK CAU NAT H5 110.896 3.00 +7GK NAT CAU CAV 110.377 1.77 +7GK NAT CAU H7 109.220 1.87 +7GK NAT CAU H8 109.220 1.87 +7GK CAV CAU H7 109.597 1.50 +7GK CAV CAU H8 109.597 1.50 +7GK H7 CAU H8 108.302 2.66 +7GK CAU CAV NAQ 110.294 1.50 +7GK CAU CAV H9 109.548 1.50 +7GK CAU CAV H10 109.548 1.50 +7GK NAQ CAV H9 109.592 1.50 +7GK NAQ CAV H10 109.592 1.50 +7GK H9 CAV H10 108.159 1.50 +7GK CAR NAQ CAV 115.499 2.00 +7GK CAR NAQ CAN 122.251 3.00 +7GK CAV NAQ CAN 122.251 3.00 +7GK NAQ CAN CAO 120.373 1.83 +7GK NAQ CAN CAM 120.373 1.83 +7GK CAO CAN CAM 119.255 3.00 +7GK CAN CAO CAP 120.224 1.53 +7GK CAN CAO H11 119.866 1.50 +7GK CAP CAO H11 119.910 1.50 +7GK CAO CAP CAJ 120.900 1.50 +7GK CAO CAP H12 119.558 1.50 +7GK CAJ CAP H12 119.542 1.50 +7GK CAN CAM CAL 120.224 1.53 +7GK CAN CAM H13 119.866 1.50 +7GK CAL CAM H13 119.910 1.50 +7GK CAM CAL CAJ 120.900 1.50 +7GK CAM CAL H14 119.558 1.50 +7GK CAJ CAL H14 119.542 1.50 +7GK CAP CAJ CAL 118.499 1.50 +7GK CAP CAJ CAH 120.751 2.17 +7GK CAL CAJ CAH 120.751 2.17 +7GK CAJ CAH CAI 129.510 1.50 +7GK CAJ CAH NAG 121.920 1.50 +7GK CAI CAH NAG 108.570 1.50 +7GK CAH CAI CAE 108.160 1.50 +7GK CAH CAI H15 125.860 1.50 +7GK CAE CAI H15 125.981 1.50 +7GK CAI CAE CAF 106.873 1.50 +7GK CAI CAE CAD 134.397 2.79 +7GK CAF CAE CAD 118.730 3.00 +7GK CAE CAD CAK 120.642 3.00 +7GK CAE CAD CAA 119.092 2.13 +7GK CAK CAD CAA 120.266 3.00 +7GK NAW CAK CAD 180.000 3.00 +7GK CAD CAA CAB 119.543 1.50 +7GK CAD CAA H16 119.492 1.50 +7GK CAB CAA H16 120.965 1.50 +7GK NAC CAB CAA 123.345 1.50 +7GK NAC CAB H17 118.087 1.50 +7GK CAA CAB H17 118.568 1.50 +7GK CAF NAC CAB 114.222 1.50 +7GK NAG CAF CAE 108.083 1.50 +7GK NAG CAF NAC 126.848 1.50 +7GK CAE CAF NAC 125.069 1.50 +7GK CAH NAG CAF 108.314 1.50 +7GK CAH NAG H18 126.453 1.50 +7GK CAF NAG H18 125.233 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -205,31 +252,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7GK sp3_sp3_1 NAQ CAR CAS NAT 60.000 10.0 3 -7GK sp2_sp3_7 CAV NAQ CAR CAS 0.000 10.0 6 -7GK const_41 CAP CAJ CAL CAM 0.000 10.0 2 -7GK sp2_sp2_5 CAI CAH CAJ CAP 180.000 5.0 2 -7GK const_19 CAJ CAH CAI CAE 180.000 10.0 2 -7GK const_55 CAJ CAH NAG CAF 180.000 10.0 2 -7GK const_21 CAF CAE CAI CAH 0.000 10.0 2 -7GK const_60 CAK CAD CAE CAI 0.000 10.0 2 -7GK const_sp2_sp2_1 CAI CAE CAF NAG 0.000 5.0 2 -7GK other_tor_1 NAW CAK CAD CAE 90.000 10.0 1 -7GK const_14 CAB CAA CAD CAK 180.000 10.0 2 -7GK const_sp2_sp2_9 CAD CAA CAB NAC 0.000 5.0 2 -7GK const_sp2_sp2_7 CAA CAB NAC CAF 0.000 5.0 2 -7GK sp3_sp3_10 CAR CAS NAT CAU -60.000 10.0 3 -7GK const_sp2_sp2_6 NAG CAF NAC CAB 180.000 5.0 2 -7GK const_25 CAE CAF NAG CAH 0.000 10.0 2 -7GK sp3_sp3_16 CAV CAU NAT CAS 60.000 10.0 3 -7GK sp3_sp3_22 NAT CAU CAV NAQ -60.000 10.0 3 -7GK sp2_sp3_1 CAR NAQ CAV CAU 0.000 10.0 6 -7GK sp2_sp2_1 CAO CAN NAQ CAR 180.000 5.0 2 -7GK const_31 NAQ CAN CAO CAP 180.000 10.0 2 -7GK const_50 CAL CAM CAN NAQ 180.000 10.0 2 -7GK const_33 CAN CAO CAP CAJ 0.000 10.0 2 -7GK const_37 CAL CAJ CAP CAO 0.000 10.0 2 -7GK const_45 CAJ CAL CAM CAN 0.000 10.0 2 +7GK sp3_sp3_1 NAQ CAR CAS NAT 60.000 10.0 3 +7GK sp2_sp3_1 CAV NAQ CAR CAS 0.000 20.0 6 +7GK const_0 CAP CAJ CAL CAM 0.000 0.0 1 +7GK sp2_sp2_1 CAI CAH CAJ CAP 180.000 5.0 2 +7GK const_1 CAJ CAH CAI CAE 180.000 0.0 1 +7GK const_2 CAJ CAH NAG CAF 180.000 0.0 1 +7GK const_3 CAF CAE CAI CAH 0.000 0.0 1 +7GK const_4 CAK CAD CAE CAI 0.000 0.0 1 +7GK const_5 CAI CAE CAF NAG 0.000 0.0 1 +7GK const_6 CAB CAA CAD CAK 180.000 0.0 1 +7GK const_7 CAD CAA CAB NAC 0.000 0.0 1 +7GK const_8 CAA CAB NAC CAF 0.000 0.0 1 +7GK sp3_sp3_2 CAR CAS NAT CAU -60.000 10.0 3 +7GK const_9 NAG CAF NAC CAB 180.000 0.0 1 +7GK const_10 CAE CAF NAG CAH 0.000 0.0 1 +7GK sp3_sp3_3 CAV CAU NAT CAS 60.000 10.0 3 +7GK sp3_sp3_4 NAT CAU CAV NAQ -60.000 10.0 3 +7GK sp2_sp3_2 CAR NAQ CAV CAU 0.000 20.0 6 +7GK sp2_sp2_2 CAO CAN NAQ CAR 180.000 5.0 2 +7GK const_11 NAQ CAN CAO CAP 180.000 0.0 1 +7GK const_12 CAL CAM CAN NAQ 180.000 0.0 1 +7GK const_13 CAN CAO CAP CAJ 0.000 0.0 1 +7GK const_14 CAL CAJ CAP CAO 0.000 0.0 1 +7GK const_15 CAJ CAL CAM CAN 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -238,62 +285,100 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -7GK chir_1 NAT CAS CAU H5 both +7GK chir_1 NAT CAS CAU H5 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -7GK plan-1 CAA 0.020 -7GK plan-1 CAB 0.020 -7GK plan-1 CAD 0.020 -7GK plan-1 CAE 0.020 -7GK plan-1 CAF 0.020 -7GK plan-1 CAH 0.020 -7GK plan-1 CAI 0.020 -7GK plan-1 CAJ 0.020 -7GK plan-1 CAK 0.020 -7GK plan-1 H15 0.020 -7GK plan-1 H16 0.020 -7GK plan-1 H17 0.020 -7GK plan-1 H18 0.020 -7GK plan-1 NAC 0.020 -7GK plan-1 NAG 0.020 -7GK plan-2 CAH 0.020 -7GK plan-2 CAJ 0.020 -7GK plan-2 CAL 0.020 -7GK plan-2 CAM 0.020 -7GK plan-2 CAN 0.020 -7GK plan-2 CAO 0.020 -7GK plan-2 CAP 0.020 -7GK plan-2 H11 0.020 -7GK plan-2 H12 0.020 -7GK plan-2 H13 0.020 -7GK plan-2 H14 0.020 -7GK plan-2 NAQ 0.020 -7GK plan-3 CAN 0.020 -7GK plan-3 CAR 0.020 -7GK plan-3 CAV 0.020 -7GK plan-3 NAQ 0.020 +7GK plan-1 CAH 0.020 +7GK plan-1 CAJ 0.020 +7GK plan-1 CAL 0.020 +7GK plan-1 CAM 0.020 +7GK plan-1 CAN 0.020 +7GK plan-1 CAO 0.020 +7GK plan-1 CAP 0.020 +7GK plan-1 H11 0.020 +7GK plan-1 H12 0.020 +7GK plan-1 H13 0.020 +7GK plan-1 H14 0.020 +7GK plan-1 NAQ 0.020 +7GK plan-2 CAD 0.020 +7GK plan-2 CAE 0.020 +7GK plan-2 CAF 0.020 +7GK plan-2 CAH 0.020 +7GK plan-2 CAI 0.020 +7GK plan-2 CAJ 0.020 +7GK plan-2 H15 0.020 +7GK plan-2 H18 0.020 +7GK plan-2 NAC 0.020 +7GK plan-2 NAG 0.020 +7GK plan-3 CAA 0.020 +7GK plan-3 CAB 0.020 +7GK plan-3 CAD 0.020 +7GK plan-3 CAE 0.020 +7GK plan-3 CAF 0.020 +7GK plan-3 CAI 0.020 +7GK plan-3 CAK 0.020 +7GK plan-3 H16 0.020 +7GK plan-3 H17 0.020 +7GK plan-3 NAC 0.020 +7GK plan-3 NAG 0.020 +7GK plan-4 CAN 0.020 +7GK plan-4 CAR 0.020 +7GK plan-4 CAV 0.020 +7GK plan-4 NAQ 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7GK ring-1 CAR NO +7GK ring-1 CAS NO +7GK ring-1 NAT NO +7GK ring-1 CAU NO +7GK ring-1 CAV NO +7GK ring-1 NAQ NO +7GK ring-2 CAN YES +7GK ring-2 CAO YES +7GK ring-2 CAP YES +7GK ring-2 CAM YES +7GK ring-2 CAL YES +7GK ring-2 CAJ YES +7GK ring-3 CAH YES +7GK ring-3 CAI YES +7GK ring-3 CAE YES +7GK ring-3 CAF YES +7GK ring-3 NAG YES +7GK ring-4 CAE YES +7GK ring-4 CAD YES +7GK ring-4 CAA YES +7GK ring-4 CAB YES +7GK ring-4 NAC YES +7GK ring-4 CAF YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -7GK SMILES ACDLabs 12.01 C1N(CCNC1)c2ccc(cc2)c4cc3c(nccc3C#N)n4 -7GK InChI InChI 1.03 InChI=1S/C18H17N5/c19-12-14-5-6-21-18-16(14)11-17(22-18)13-1-3-15(4-2-13)23-9-7-20-8-10-23/h1-6,11,20H,7-10H2,(H,21,22) -7GK InChIKey InChI 1.03 NVTWXXPKCOGVMK-UHFFFAOYSA-N -7GK SMILES_CANONICAL CACTVS 3.385 N#Cc1ccnc2[nH]c(cc12)c3ccc(cc3)N4CCNCC4 -7GK SMILES CACTVS 3.385 N#Cc1ccnc2[nH]c(cc12)c3ccc(cc3)N4CCNCC4 -7GK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc(ccc1c2cc3c(ccnc3[nH]2)C#N)N4CCNCC4 -7GK SMILES "OpenEye OEToolkits" 2.0.6 c1cc(ccc1c2cc3c(ccnc3[nH]2)C#N)N4CCNCC4 +7GK SMILES ACDLabs 12.01 "C1N(CCNC1)c2ccc(cc2)c4cc3c(nccc3C#N)n4" +7GK InChI InChI 1.03 "InChI=1S/C18H17N5/c19-12-14-5-6-21-18-16(14)11-17(22-18)13-1-3-15(4-2-13)23-9-7-20-8-10-23/h1-6,11,20H,7-10H2,(H,21,22)" +7GK InChIKey InChI 1.03 NVTWXXPKCOGVMK-UHFFFAOYSA-N +7GK SMILES_CANONICAL CACTVS 3.385 "N#Cc1ccnc2[nH]c(cc12)c3ccc(cc3)N4CCNCC4" +7GK SMILES CACTVS 3.385 "N#Cc1ccnc2[nH]c(cc12)c3ccc(cc3)N4CCNCC4" +7GK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2cc3c(ccnc3[nH]2)C#N)N4CCNCC4" +7GK SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2cc3c(ccnc3[nH]2)C#N)N4CCNCC4" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7GK acedrg 243 "dictionary generator" -7GK acedrg_database 11 "data source" -7GK rdkit 2017.03.2 "Chemoinformatics tool" -7GK refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7GK acedrg 326 "dictionary generator" +7GK acedrg_database 12 "data source" +7GK rdkit 2023.03.3 "Chemoinformatics tool" +7GK servalcat 0.4.120 'optimization tool' diff --git a/7/7H2.cif b/7/7H2.cif index 156eba939..828485f64 100644 --- a/7/7H2.cif +++ b/7/7H2.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,114 +7,162 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -7H2 7H2 (1R,2R)-2-(2-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-6-yl)cyclopropane-1-carbonitrile NON-POLYMER 41 28 . -# +7H2 7H2 "(1R,2R)-2-(2-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-6-yl)cyclopropane-1-carbonitrile" NON-POLYMER 41 28 . + data_comp_7H2 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7H2 C4 C CR16 0 18.628 -13.357 -25.696 -7H2 C14 C CH2 0 16.258 -9.208 -27.909 -7H2 C5 C CR66 0 17.278 -13.710 -25.941 -7H2 C7 C CR6 0 15.598 -15.237 -25.574 -7H2 C8 C CR16 0 14.685 -14.499 -26.342 -7H2 C9 C CR6 0 15.082 -13.283 -26.960 -7H2 C12 C CR6 0 17.040 -11.641 -27.289 -7H2 C13 C CH1 0 16.264 -10.690 -28.149 -7H2 C3 C CR16 0 19.173 -12.213 -26.218 -7H2 C1 C CH3 0 19.140 -10.127 -27.538 -7H2 C2 C CR6 0 18.428 -11.346 -27.013 -7H2 N6 N NRD6 0 16.858 -14.829 -25.391 -7H2 O10 O O 0 14.330 -12.609 -27.649 -7H2 N11 N NR6 0 16.471 -12.869 -26.739 -7H2 C15 C CH1 0 15.006 -9.979 -27.704 -7H2 C16 C CSP 0 13.929 -9.759 -28.647 -7H2 N17 N NSP 0 13.035 -9.585 -29.348 -7H2 C18 C CH2 0 15.166 -16.526 -24.917 -7H2 N19 N NR5 0 14.114 -16.321 -23.919 -7H2 C20 C CR5 0 12.834 -16.737 -23.912 -7H2 C21 C CR15 0 12.266 -16.270 -22.736 -7H2 C22 C CR5 0 13.274 -15.567 -22.070 -7H2 N23 N NRD5 0 14.392 -15.600 -22.790 -7H2 C24 C CT 0 13.229 -14.857 -20.767 -7H2 F25 F F 0 11.989 -14.574 -20.386 -7H2 F26 F F 0 13.768 -15.568 -19.784 -7H2 F27 F F 0 13.884 -13.702 -20.795 -7H2 CL1 CL CL 0 12.132 -17.661 -25.158 -7H2 H1 H H 0 19.159 -13.918 -25.166 -7H2 H2 H H 0 16.677 -8.865 -27.095 -7H2 H3 H H 0 16.288 -8.617 -28.689 -7H2 H4 H H 0 13.796 -14.810 -26.454 -7H2 H6 H H 0 16.289 -10.931 -29.100 -7H2 H7 H H 0 20.073 -12.009 -26.035 -7H2 H8 H H 0 18.878 -9.959 -28.457 -7H2 H9 H H 0 20.100 -10.269 -27.509 -7H2 H10 H H 0 18.919 -9.357 -26.990 -7H2 H11 H H 0 14.722 -10.108 -26.789 -7H2 H12 H H 0 15.939 -16.938 -24.478 -7H2 H13 H H 0 14.841 -17.141 -25.607 -7H2 H14 H H 0 11.378 -16.406 -22.454 +7H2 C4 C1 C CR16 0 -0.698 0.028 -2.123 +7H2 C14 C2 C CH2 0 -4.057 -1.132 1.330 +7H2 C5 C3 C CR66 0 -0.284 -0.449 -0.856 +7H2 C7 C4 C CR6 0 1.427 -1.470 0.323 +7H2 C8 C5 C CR16 0 0.735 -1.354 1.514 +7H2 C9 C6 C CR6 0 -0.555 -0.752 1.537 +7H2 C12 C7 C CR6 0 -2.387 0.400 0.041 +7H2 C13 C8 C CH1 0 -3.520 0.234 1.013 +7H2 C3 C9 C CR16 0 -1.734 0.901 -2.222 +7H2 C1 C10 C CH3 0 -3.413 2.439 -1.220 +7H2 C2 C11 C CR6 0 -2.478 1.252 -1.092 +7H2 N6 N1 N N20 0 0.940 -1.015 -0.819 +7H2 O10 O1 O O 0 -1.171 -0.635 2.598 +7H2 N11 N2 N NH0 0 -1.083 -0.230 0.269 +7H2 C15 C12 C CH1 0 -4.902 -0.174 0.578 +7H2 C16 C13 C CSP 0 -6.045 0.421 1.226 +7H2 N17 N3 N NSP 0 -6.945 0.890 1.736 +7H2 C18 C14 C CH2 0 2.800 -2.108 0.298 +7H2 N19 N4 N NH0 0 3.837 -1.123 0.560 +7H2 C20 C15 C CR5 0 4.430 -0.796 1.721 +7H2 C21 C16 C CR15 0 5.348 0.219 1.432 +7H2 C22 C17 C CR5 0 5.241 0.457 0.056 +7H2 N23 N5 N N20 0 4.323 -0.357 -0.467 +7H2 C24 C18 C CT 0 5.974 1.423 -0.795 +7H2 F25 F1 F F 0 7.064 0.900 -1.339 +7H2 F26 F2 F F 0 6.379 2.490 -0.120 +7H2 F27 F3 F F 0 5.246 1.886 -1.803 +7H2 CL1 CL1 CL CL 0 4.062 -1.549 3.211 +7H2 H1 H1 H H 0 -0.262 -0.260 -2.874 +7H2 H2 H2 H H 0 -4.301 -1.321 2.259 +7H2 H3 H3 H H 0 -3.685 -1.892 0.838 +7H2 H4 H4 H H 0 1.111 -1.683 2.313 +7H2 H6 H6 H H 0 -3.534 0.876 1.756 +7H2 H7 H7 H H 0 -1.958 1.269 -3.064 +7H2 H8 H8 H H 0 -3.438 2.932 -0.384 +7H2 H9 H9 H H 0 -4.306 2.130 -1.443 +7H2 H10 H10 H H 0 -3.101 3.038 -1.920 +7H2 H11 H11 H H 0 -5.001 -0.335 -0.395 +7H2 H12 H12 H H 0 2.956 -2.506 -0.583 +7H2 H13 H13 H H 0 2.847 -2.817 0.971 +7H2 H14 H14 H H 0 5.920 0.652 2.044 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7H2 C4 C[6](C[6,6a]N[6,6a]N[6a])(C[6]C[6]H)(H){1|C<4>,3|C<3>} +7H2 C14 C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(H)2{1|C<3>,1|N<3>} +7H2 C5 C[6,6a](N[6,6a]C[6a]C[6])(N[6a]C[6a])(C[6]C[6]H){1|H<1>,1|O<1>,2|C<3>,2|C<4>} +7H2 C7 C[6a](N[6a]C[6,6a])(C[6a]C[6a]H)(CN[5a]HH){1|C<3>,1|N<3>,1|O<1>} +7H2 C8 C[6a](C[6a]N[6,6a]O)(C[6a]N[6a]C)(H){2|C<3>} +7H2 C9 C[6a](N[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(O){1|N<2>,2|C<3>,2|C<4>} +7H2 C12 C[6](N[6,6a]C[6,6a]C[6a])(C[3]C[3]2H)(C[6]C[6]C){1|C<2>,1|N<2>,1|O<1>,2|C<3>,4|H<1>} +7H2 C13 C[3](C[6]N[6,6a]C[6])(C[3]C[3]CH)(C[3]C[3]HH)(H){1|C<4>,3|C<3>} +7H2 C3 C[6](C[6]C[6,6a]H)(C[6]C[6]C)(H){1|C<4>,1|N<2>,1|N<3>} +7H2 C1 C(C[6]C[6]2)(H)3 +7H2 C2 C[6](C[6]N[6,6a]C[3])(C[6]C[6]H)(CH3){2|C<3>,2|C<4>,2|H<1>} +7H2 N6 N[6a](C[6,6a]N[6,6a]C[6])(C[6a]C[6a]C){2|H<1>,3|C<3>} +7H2 O10 O(C[6a]N[6,6a]C[6a]) +7H2 N11 N[6,6a](C[6,6a]N[6a]C[6])(C[6]C[3]C[6])(C[6a]C[6a]O){2|C<3>,3|C<4>,3|H<1>} +7H2 C15 C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(CN)(H){1|C<3>,1|N<3>} +7H2 C16 C(C[3]C[3]2H)(N) +7H2 N17 N(CC[3]) +7H2 C18 C(C[6a]C[6a]N[6a])(N[5a]C[5a]N[5a])(H)2 +7H2 N19 N[5a](C[5a]C[5a]Cl)(N[5a]C[5a])(CC[6a]HH){1|C<4>,1|H<1>} +7H2 C20 C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(Cl){1|C<4>} +7H2 C21 C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(H){1|C<4>} +7H2 C22 C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|Cl<1>,1|C<4>} +7H2 N23 N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|Cl<1>,1|H<1>} +7H2 C24 C(C[5a]C[5a]N[5a])(F)3 +7H2 F25 F(CC[5a]FF) +7H2 F26 F(CC[5a]FF) +7H2 F27 F(CC[5a]FF) +7H2 CL1 Cl(C[5a]C[5a]N[5a]) +7H2 H1 H(C[6]C[6,6a]C[6]) +7H2 H2 H(C[3]C[3]2H) +7H2 H3 H(C[3]C[3]2H) +7H2 H4 H(C[6a]C[6a]2) +7H2 H6 H(C[3]C[3]2C[6]) +7H2 H7 H(C[6]C[6]2) +7H2 H8 H(CC[6]HH) +7H2 H9 H(CC[6]HH) +7H2 H10 H(CC[6]HH) +7H2 H11 H(C[3]C[3]2C) +7H2 H12 H(CC[6a]N[5a]H) +7H2 H13 H(CC[6a]N[5a]H) +7H2 H14 H(C[5a]C[5a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7H2 C14 C13 SINGLE n 1.491 0.0126 1.491 0.0126 -7H2 C14 C15 SINGLE n 1.495 0.0116 1.495 0.0116 -7H2 C12 C13 SINGLE n 1.487 0.0100 1.487 0.0100 -7H2 C13 C15 SINGLE n 1.488 0.0200 1.488 0.0200 -7H2 C1 C2 SINGLE n 1.501 0.0100 1.501 0.0100 -7H2 C12 C2 DOUBLE y 1.383 0.0200 1.383 0.0200 -7H2 C12 N11 SINGLE y 1.389 0.0178 1.389 0.0178 -7H2 C9 O10 DOUBLE n 1.226 0.0100 1.226 0.0100 -7H2 C3 C2 SINGLE y 1.391 0.0107 1.391 0.0107 -7H2 C15 C16 SINGLE n 1.448 0.0100 1.448 0.0100 -7H2 C16 N17 TRIPLE n 1.149 0.0200 1.149 0.0200 -7H2 C9 N11 SINGLE y 1.449 0.0100 1.449 0.0100 -7H2 C8 C9 SINGLE y 1.419 0.0100 1.419 0.0100 -7H2 C5 N11 SINGLE y 1.381 0.0147 1.381 0.0147 -7H2 C4 C3 DOUBLE y 1.375 0.0100 1.375 0.0100 -7H2 C7 C8 DOUBLE y 1.407 0.0141 1.407 0.0141 -7H2 C4 C5 SINGLE y 1.417 0.0100 1.417 0.0100 -7H2 C5 N6 DOUBLE y 1.312 0.0100 1.312 0.0100 -7H2 C20 CL1 SINGLE n 1.703 0.0100 1.703 0.0100 -7H2 C7 N6 SINGLE y 1.339 0.0134 1.339 0.0134 -7H2 C7 C18 SINGLE n 1.509 0.0100 1.509 0.0100 -7H2 C18 N19 SINGLE n 1.463 0.0100 1.463 0.0100 -7H2 N19 C20 SINGLE y 1.343 0.0100 1.343 0.0100 -7H2 C20 C21 DOUBLE y 1.396 0.0200 1.396 0.0200 -7H2 N19 N23 SINGLE y 1.365 0.0100 1.365 0.0100 -7H2 C21 C22 SINGLE y 1.402 0.0118 1.402 0.0118 -7H2 C22 N23 DOUBLE y 1.330 0.0100 1.330 0.0100 -7H2 C22 C24 SINGLE n 1.484 0.0100 1.484 0.0100 -7H2 C24 F25 SINGLE n 1.328 0.0174 1.328 0.0174 -7H2 C24 F27 SINGLE n 1.328 0.0174 1.328 0.0174 -7H2 C24 F26 SINGLE n 1.328 0.0174 1.328 0.0174 -7H2 C4 H1 SINGLE n 1.082 0.0130 0.937 0.0100 -7H2 C14 H2 SINGLE n 1.089 0.0100 0.979 0.0179 -7H2 C14 H3 SINGLE n 1.089 0.0100 0.979 0.0179 -7H2 C8 H4 SINGLE n 1.082 0.0130 0.948 0.0100 -7H2 C13 H6 SINGLE n 1.089 0.0100 0.981 0.0200 -7H2 C3 H7 SINGLE n 1.082 0.0130 0.941 0.0105 -7H2 C1 H8 SINGLE n 1.089 0.0100 0.971 0.0135 -7H2 C1 H9 SINGLE n 1.089 0.0100 0.971 0.0135 -7H2 C1 H10 SINGLE n 1.089 0.0100 0.971 0.0135 -7H2 C15 H11 SINGLE n 1.089 0.0100 0.967 0.0161 -7H2 C18 H12 SINGLE n 1.089 0.0100 0.980 0.0108 -7H2 C18 H13 SINGLE n 1.089 0.0100 0.980 0.0108 -7H2 C21 H14 SINGLE n 1.082 0.0130 0.942 0.0153 +7H2 C14 C13 SINGLE n 1.492 0.0178 1.492 0.0178 +7H2 C14 C15 SINGLE n 1.490 0.0174 1.490 0.0174 +7H2 C12 C13 SINGLE n 1.481 0.0134 1.481 0.0134 +7H2 C13 C15 SINGLE n 1.501 0.0100 1.501 0.0100 +7H2 C1 C2 SINGLE n 1.503 0.0131 1.503 0.0131 +7H2 C12 C2 DOUBLE n 1.364 0.0200 1.364 0.0200 +7H2 C12 N11 SINGLE n 1.404 0.0200 1.404 0.0200 +7H2 C9 O10 DOUBLE n 1.233 0.0188 1.233 0.0188 +7H2 C3 C2 SINGLE n 1.380 0.0200 1.380 0.0200 +7H2 C15 C16 SINGLE n 1.442 0.0100 1.442 0.0100 +7H2 C16 N17 TRIPLE n 1.136 0.0200 1.136 0.0200 +7H2 C9 N11 SINGLE y 1.444 0.0182 1.444 0.0182 +7H2 C8 C9 SINGLE y 1.428 0.0159 1.428 0.0159 +7H2 C5 N11 SINGLE y 1.390 0.0137 1.390 0.0137 +7H2 C4 C3 DOUBLE n 1.359 0.0143 1.359 0.0143 +7H2 C7 C8 DOUBLE y 1.385 0.0200 1.385 0.0200 +7H2 C4 C5 SINGLE n 1.414 0.0167 1.414 0.0167 +7H2 C5 N6 DOUBLE y 1.347 0.0120 1.347 0.0120 +7H2 C20 CL1 SINGLE n 1.709 0.0100 1.709 0.0100 +7H2 C7 N6 SINGLE y 1.323 0.0105 1.323 0.0105 +7H2 C7 C18 SINGLE n 1.513 0.0100 1.513 0.0100 +7H2 C18 N19 SINGLE n 1.454 0.0100 1.454 0.0100 +7H2 N19 C20 SINGLE y 1.342 0.0100 1.342 0.0100 +7H2 C20 C21 DOUBLE y 1.410 0.0200 1.410 0.0200 +7H2 N19 N23 SINGLE y 1.367 0.0104 1.367 0.0104 +7H2 C21 C22 SINGLE y 1.403 0.0100 1.403 0.0100 +7H2 C22 N23 DOUBLE y 1.332 0.0100 1.332 0.0100 +7H2 C22 C24 SINGLE n 1.480 0.0104 1.480 0.0104 +7H2 C24 F25 SINGLE n 1.327 0.0200 1.327 0.0200 +7H2 C24 F27 SINGLE n 1.327 0.0200 1.327 0.0200 +7H2 C24 F26 SINGLE n 1.327 0.0200 1.327 0.0200 +7H2 C4 H1 SINGLE n 1.085 0.0150 0.914 0.0200 +7H2 C14 H2 SINGLE n 1.092 0.0100 0.979 0.0194 +7H2 C14 H3 SINGLE n 1.092 0.0100 0.979 0.0194 +7H2 C8 H4 SINGLE n 1.085 0.0150 0.942 0.0153 +7H2 C13 H6 SINGLE n 1.092 0.0100 0.982 0.0200 +7H2 C3 H7 SINGLE n 1.085 0.0150 0.943 0.0188 +7H2 C1 H8 SINGLE n 1.092 0.0100 0.971 0.0157 +7H2 C1 H9 SINGLE n 1.092 0.0100 0.971 0.0157 +7H2 C1 H10 SINGLE n 1.092 0.0100 0.971 0.0157 +7H2 C15 H11 SINGLE n 1.092 0.0100 0.991 0.0200 +7H2 C18 H12 SINGLE n 1.092 0.0100 0.979 0.0107 +7H2 C18 H13 SINGLE n 1.092 0.0100 0.979 0.0107 +7H2 C21 H14 SINGLE n 1.085 0.0150 0.943 0.0157 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -123,84 +170,85 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7H2 C3 C4 C5 121.054 1.50 -7H2 C3 C4 H1 119.619 1.50 -7H2 C5 C4 H1 119.327 1.50 -7H2 C13 C14 C15 60.077 2.22 -7H2 C13 C14 H2 117.642 1.50 -7H2 C13 C14 H3 117.642 1.50 -7H2 C15 C14 H2 116.187 2.16 -7H2 C15 C14 H3 116.187 2.16 -7H2 H2 C14 H3 115.166 1.95 -7H2 N11 C5 C4 118.261 1.50 -7H2 N11 C5 N6 122.889 1.50 -7H2 C4 C5 N6 118.850 1.50 -7H2 C8 C7 N6 122.329 1.50 -7H2 C8 C7 C18 119.998 1.50 -7H2 N6 C7 C18 117.673 1.50 -7H2 C9 C8 C7 120.088 1.50 -7H2 C9 C8 H4 119.546 1.50 -7H2 C7 C8 H4 120.366 1.50 -7H2 O10 C9 N11 117.924 1.85 -7H2 O10 C9 C8 126.729 1.58 -7H2 N11 C9 C8 115.348 1.50 -7H2 C13 C12 C2 120.519 1.80 -7H2 C13 C12 N11 119.727 3.00 -7H2 C2 C12 N11 119.754 3.00 -7H2 C14 C13 C12 122.647 1.66 -7H2 C14 C13 C15 60.077 2.22 -7H2 C14 C13 H6 114.403 1.50 -7H2 C12 C13 C15 121.179 2.93 -7H2 C12 C13 H6 114.375 1.50 -7H2 C15 C13 H6 116.814 1.94 -7H2 C2 C3 C4 121.182 1.50 -7H2 C2 C3 H7 119.135 1.50 -7H2 C4 C3 H7 119.683 1.50 -7H2 C2 C1 H8 109.580 1.50 -7H2 C2 C1 H9 109.580 1.50 -7H2 C2 C1 H10 109.580 1.50 -7H2 H8 C1 H9 109.348 1.50 -7H2 H8 C1 H10 109.348 1.50 -7H2 H9 C1 H10 109.348 1.50 -7H2 C1 C2 C12 120.647 1.84 -7H2 C1 C2 C3 119.796 1.50 -7H2 C12 C2 C3 119.557 1.50 -7H2 C5 N6 C7 119.019 1.50 -7H2 C12 N11 C9 119.481 2.25 -7H2 C12 N11 C5 120.192 1.89 -7H2 C9 N11 C5 120.327 1.50 -7H2 C14 C15 C13 60.077 2.22 -7H2 C14 C15 C16 118.441 1.96 -7H2 C14 C15 H11 116.559 1.82 -7H2 C13 C15 C16 118.441 1.96 -7H2 C13 C15 H11 116.814 1.94 -7H2 C16 C15 H11 114.348 1.50 -7H2 C15 C16 N17 176.886 1.93 -7H2 C7 C18 N19 112.656 1.66 -7H2 C7 C18 H12 108.881 1.50 -7H2 C7 C18 H13 108.881 1.50 -7H2 N19 C18 H12 108.662 1.50 -7H2 N19 C18 H13 108.662 1.50 -7H2 H12 C18 H13 108.335 1.50 -7H2 C18 N19 C20 129.822 1.50 -7H2 C18 N19 N23 120.246 1.50 -7H2 C20 N19 N23 109.932 1.50 -7H2 CL1 C20 N19 123.035 1.50 -7H2 CL1 C20 C21 129.646 1.50 -7H2 N19 C20 C21 107.319 1.50 -7H2 C20 C21 C22 107.233 1.50 -7H2 C20 C21 H14 125.709 1.57 -7H2 C22 C21 H14 127.059 1.50 -7H2 C21 C22 N23 110.039 1.50 -7H2 C21 C22 C24 129.423 1.50 -7H2 N23 C22 C24 120.539 1.50 -7H2 N19 N23 C22 105.477 1.50 -7H2 C22 C24 F25 112.538 1.50 -7H2 C22 C24 F27 112.538 1.50 -7H2 C22 C24 F26 112.538 1.50 -7H2 F25 C24 F27 106.380 1.50 -7H2 F25 C24 F26 106.380 1.50 -7H2 F27 C24 F26 106.380 1.50 +7H2 C3 C4 C5 119.822 1.77 +7H2 C3 C4 H1 120.749 1.50 +7H2 C5 C4 H1 119.429 1.50 +7H2 C13 C14 C15 60.033 3.00 +7H2 C13 C14 H2 117.695 1.50 +7H2 C13 C14 H3 117.695 1.50 +7H2 C15 C14 H2 117.617 2.17 +7H2 C15 C14 H3 117.617 2.17 +7H2 H2 C14 H3 114.850 2.58 +7H2 N11 C5 C4 119.625 3.00 +7H2 N11 C5 N6 120.849 2.75 +7H2 C4 C5 N6 119.525 3.00 +7H2 C8 C7 N6 121.267 1.90 +7H2 C8 C7 C18 120.401 2.06 +7H2 N6 C7 C18 118.332 1.65 +7H2 C9 C8 C7 119.689 2.48 +7H2 C9 C8 H4 119.940 1.50 +7H2 C7 C8 H4 120.371 1.50 +7H2 O10 C9 N11 117.796 2.25 +7H2 O10 C9 C8 121.993 1.50 +7H2 N11 C9 C8 120.211 3.00 +7H2 C13 C12 C2 121.104 3.00 +7H2 C13 C12 N11 118.495 3.00 +7H2 C2 C12 N11 120.401 3.00 +7H2 C14 C13 C12 120.200 1.97 +7H2 C14 C13 C15 60.033 3.00 +7H2 C14 C13 H6 115.513 1.50 +7H2 C12 C13 C15 120.200 1.97 +7H2 C12 C13 H6 115.524 3.00 +7H2 C15 C13 H6 112.607 3.00 +7H2 C2 C3 C4 120.475 1.50 +7H2 C2 C3 H7 119.427 1.50 +7H2 C4 C3 H7 120.098 1.50 +7H2 C2 C1 H8 109.625 1.65 +7H2 C2 C1 H9 109.625 1.65 +7H2 C2 C1 H10 109.625 1.65 +7H2 H8 C1 H9 109.274 3.00 +7H2 H8 C1 H10 109.274 3.00 +7H2 H9 C1 H10 109.274 3.00 +7H2 C1 C2 C12 121.325 3.00 +7H2 C1 C2 C3 119.398 1.58 +7H2 C12 C2 C3 119.277 1.50 +7H2 C5 N6 C7 118.302 1.50 +7H2 C12 N11 C9 119.919 2.91 +7H2 C12 N11 C5 120.400 1.89 +7H2 C9 N11 C5 119.682 1.59 +7H2 C14 C15 C13 60.033 3.00 +7H2 C14 C15 C16 118.563 3.00 +7H2 C14 C15 H11 116.004 1.50 +7H2 C13 C15 C16 118.563 3.00 +7H2 C13 C15 H11 115.800 1.50 +7H2 C16 C15 H11 114.737 1.87 +7H2 C15 C16 N17 180.000 3.00 +7H2 C7 C18 N19 112.539 3.00 +7H2 C7 C18 H12 108.980 1.50 +7H2 C7 C18 H13 108.980 1.50 +7H2 N19 C18 H12 108.659 1.50 +7H2 N19 C18 H13 108.659 1.50 +7H2 H12 C18 H13 108.228 1.66 +7H2 C18 N19 C20 129.379 2.01 +7H2 C18 N19 N23 120.559 1.50 +7H2 C20 N19 N23 110.063 1.50 +7H2 CL1 C20 N19 122.875 1.50 +7H2 CL1 C20 C21 130.012 1.59 +7H2 N19 C20 C21 107.112 1.50 +7H2 C20 C21 C22 108.057 3.00 +7H2 C20 C21 H14 125.357 2.00 +7H2 C22 C21 H14 126.585 1.50 +7H2 C21 C22 N23 109.575 2.42 +7H2 C21 C22 C24 129.636 1.50 +7H2 N23 C22 C24 120.789 1.50 +7H2 N19 N23 C22 105.193 1.50 +7H2 C22 C24 F25 112.826 2.29 +7H2 C22 C24 F27 112.826 2.29 +7H2 C22 C24 F26 112.826 2.29 +7H2 F25 C24 F27 106.136 3.00 +7H2 F25 C24 F26 106.136 3.00 +7H2 F27 C24 F26 106.136 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -211,30 +259,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7H2 const_49 C3 C4 C5 N11 0.000 10.0 2 -7H2 const_sp2_sp2_1 C2 C3 C4 C5 0.000 5.0 2 -7H2 sp2_sp3_23 N23 N19 C18 C7 90.000 10.0 6 -7H2 const_26 N19 C20 C21 H14 180.000 10.0 2 -7H2 sp2_sp3_27 C21 C22 C24 F26 30.000 10.0 6 -7H2 const_29 C20 C21 C22 N23 0.000 10.0 2 -7H2 sp3_sp3_23 H2 C14 C15 C16 180.000 10.0 3 -7H2 sp3_sp3_1 C12 C13 C14 C15 60.000 10.0 3 -7H2 const_32 H14 C21 C22 C24 0.000 10.0 2 -7H2 const_36 C8 C9 N11 C12 180.000 10.0 2 -7H2 sp2_sp3_28 N23 C22 C24 F25 -30.000 10.0 6 -7H2 sp2_sp3_14 C8 C7 C18 N19 -90.000 10.0 6 -7H2 const_17 C4 C5 N11 C12 0.000 10.0 2 -7H2 sp3_sp3_21 C13 C14 C15 H11 60.000 10.0 3 -7H2 sp2_sp3_17 N6 C7 C18 N19 90.000 10.0 6 -7H2 const_47 C8 C7 N6 C5 0.000 10.0 2 -7H2 const_42 H4 C8 C9 O10 0.000 10.0 2 -7H2 const_40 C7 C8 C9 O10 180.000 10.0 2 -7H2 const_12 C13 C12 C2 C1 0.000 10.0 2 -7H2 const_16 C13 C12 N11 C9 0.000 10.0 2 -7H2 sp2_sp3_4 N11 C12 C13 C14 -30.000 10.0 6 -7H2 sp3_sp3_13 C12 C13 C15 C14 180.000 10.0 3 -7H2 const_sp2_sp2_7 C1 C2 C3 C4 180.000 5.0 2 -7H2 sp2_sp3_10 C3 C2 C1 H8 -30.000 10.0 6 +7H2 sp2_sp2_1 C3 C4 C5 N11 0.000 5.0 1 +7H2 sp2_sp2_2 C2 C3 C4 C5 0.000 5.0 1 +7H2 sp2_sp3_1 C20 N19 C18 H13 30.000 20.0 6 +7H2 const_0 CL1 C20 N19 C18 0.000 0.0 1 +7H2 sp2_sp3_2 C21 C22 C24 F25 150.000 20.0 6 +7H2 const_1 CL1 C20 C21 C22 180.000 0.0 1 +7H2 sp3_sp3_1 C13 C14 C15 H11 60.000 10.0 3 +7H2 sp3_sp3_2 C12 C13 C14 C15 60.000 10.0 3 +7H2 const_2 C20 C21 C22 C24 180.000 0.0 1 +7H2 const_3 C24 C22 N23 N19 180.000 0.0 1 +7H2 sp2_sp3_3 C21 C22 C24 F27 -90.000 20.0 6 +7H2 const_4 C4 C5 N6 C7 180.000 0.0 1 +7H2 const_5 C4 C5 N11 C12 0.000 0.0 1 +7H2 const_6 C18 C7 N6 C5 180.000 0.0 1 +7H2 sp2_sp3_4 C8 C7 C18 H13 30.000 20.0 6 +7H2 const_7 C18 C7 C8 C9 180.000 0.0 1 +7H2 const_8 C7 C8 C9 O10 180.000 0.0 1 +7H2 const_9 O10 C9 N11 C12 0.000 0.0 1 +7H2 sp2_sp2_3 C13 C12 C2 C1 0.000 5.0 1 +7H2 sp2_sp2_4 C13 C12 N11 C9 0.000 5.0 1 +7H2 sp2_sp3_5 C2 C12 C13 C15 -90.000 20.0 6 +7H2 sp3_sp3_3 C14 C13 C15 C16 60.000 10.0 3 +7H2 sp2_sp2_5 C1 C2 C3 C4 180.000 5.0 1 +7H2 sp2_sp3_6 C12 C2 C1 H9 -90.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -243,59 +292,98 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -7H2 chir_1 C13 C12 C15 C14 negative -7H2 chir_2 C15 C16 C13 C14 negative -7H2 chir_3 C24 F25 F27 F26 both +7H2 chir_1 C13 C12 C15 C14 negative +7H2 chir_2 C15 C16 C13 C14 negative +7H2 chir_3 C24 F25 F27 F26 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -7H2 plan-1 C1 0.020 -7H2 plan-1 C12 0.020 -7H2 plan-1 C13 0.020 -7H2 plan-1 C18 0.020 -7H2 plan-1 C2 0.020 -7H2 plan-1 C3 0.020 -7H2 plan-1 C4 0.020 -7H2 plan-1 C5 0.020 -7H2 plan-1 C7 0.020 -7H2 plan-1 C8 0.020 -7H2 plan-1 C9 0.020 -7H2 plan-1 H1 0.020 -7H2 plan-1 H4 0.020 -7H2 plan-1 H7 0.020 -7H2 plan-1 N11 0.020 -7H2 plan-1 N6 0.020 -7H2 plan-1 O10 0.020 -7H2 plan-2 C18 0.020 -7H2 plan-2 C20 0.020 -7H2 plan-2 C21 0.020 -7H2 plan-2 C22 0.020 -7H2 plan-2 C24 0.020 -7H2 plan-2 CL1 0.020 -7H2 plan-2 H14 0.020 -7H2 plan-2 N19 0.020 -7H2 plan-2 N23 0.020 +7H2 plan-1 C12 0.020 +7H2 plan-1 C18 0.020 +7H2 plan-1 C4 0.020 +7H2 plan-1 C5 0.020 +7H2 plan-1 C7 0.020 +7H2 plan-1 C8 0.020 +7H2 plan-1 C9 0.020 +7H2 plan-1 H4 0.020 +7H2 plan-1 N11 0.020 +7H2 plan-1 N6 0.020 +7H2 plan-1 O10 0.020 +7H2 plan-2 C18 0.020 +7H2 plan-2 C20 0.020 +7H2 plan-2 C21 0.020 +7H2 plan-2 C22 0.020 +7H2 plan-2 C24 0.020 +7H2 plan-2 CL1 0.020 +7H2 plan-2 H14 0.020 +7H2 plan-2 N19 0.020 +7H2 plan-2 N23 0.020 +7H2 plan-3 C3 0.020 +7H2 plan-3 C4 0.020 +7H2 plan-3 C5 0.020 +7H2 plan-3 H1 0.020 +7H2 plan-4 C12 0.020 +7H2 plan-4 C13 0.020 +7H2 plan-4 C2 0.020 +7H2 plan-4 N11 0.020 +7H2 plan-5 C2 0.020 +7H2 plan-5 C3 0.020 +7H2 plan-5 C4 0.020 +7H2 plan-5 H7 0.020 +7H2 plan-6 C1 0.020 +7H2 plan-6 C12 0.020 +7H2 plan-6 C2 0.020 +7H2 plan-6 C3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7H2 ring-1 C4 NO +7H2 ring-1 C5 NO +7H2 ring-1 C12 NO +7H2 ring-1 C3 NO +7H2 ring-1 C2 NO +7H2 ring-1 N11 NO +7H2 ring-2 C5 YES +7H2 ring-2 C7 YES +7H2 ring-2 C8 YES +7H2 ring-2 C9 YES +7H2 ring-2 N6 YES +7H2 ring-2 N11 YES +7H2 ring-3 C14 NO +7H2 ring-3 C13 NO +7H2 ring-3 C15 NO +7H2 ring-4 N19 YES +7H2 ring-4 C20 YES +7H2 ring-4 C21 YES +7H2 ring-4 C22 YES +7H2 ring-4 N23 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -7H2 SMILES ACDLabs 12.01 C=3C2=NC(Cn1nc(cc1Cl)C(F)(F)F)=CC(N2C(=C(C=3)C)C4CC4C#N)=O -7H2 InChI InChI 1.03 InChI=1S/C18H13ClF3N5O/c1-9-2-3-15-24-11(8-26-14(19)6-13(25-26)18(20,21)22)5-16(28)27(15)17(9)12-4-10(12)7-23/h2-3,5-6,10,12H,4,8H2,1H3/t10-,12+/m0/s1 -7H2 InChIKey InChI 1.03 PXLJMGCNGCDJTO-CMPLNLGQSA-N -7H2 SMILES_CANONICAL CACTVS 3.385 CC1=C([C@@H]2C[C@H]2C#N)N3C(=O)C=C(Cn4nc(cc4Cl)C(F)(F)F)N=C3C=C1 -7H2 SMILES CACTVS 3.385 CC1=C([CH]2C[CH]2C#N)N3C(=O)C=C(Cn4nc(cc4Cl)C(F)(F)F)N=C3C=C1 -7H2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC1=C(N2C(=NC(=CC2=O)Cn3c(cc(n3)C(F)(F)F)Cl)C=C1)[C@@H]4C[C@H]4C#N -7H2 SMILES "OpenEye OEToolkits" 2.0.6 CC1=C(N2C(=NC(=CC2=O)Cn3c(cc(n3)C(F)(F)F)Cl)C=C1)C4CC4C#N +7H2 SMILES ACDLabs 12.01 "C=3C2=NC(Cn1nc(cc1Cl)C(F)(F)F)=CC(N2C(=C(C=3)C)C4CC4C#N)=O" +7H2 InChI InChI 1.03 "InChI=1S/C18H13ClF3N5O/c1-9-2-3-15-24-11(8-26-14(19)6-13(25-26)18(20,21)22)5-16(28)27(15)17(9)12-4-10(12)7-23/h2-3,5-6,10,12H,4,8H2,1H3/t10-,12+/m0/s1" +7H2 InChIKey InChI 1.03 PXLJMGCNGCDJTO-CMPLNLGQSA-N +7H2 SMILES_CANONICAL CACTVS 3.385 "CC1=C([C@@H]2C[C@H]2C#N)N3C(=O)C=C(Cn4nc(cc4Cl)C(F)(F)F)N=C3C=C1" +7H2 SMILES CACTVS 3.385 "CC1=C([CH]2C[CH]2C#N)N3C(=O)C=C(Cn4nc(cc4Cl)C(F)(F)F)N=C3C=C1" +7H2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=C(N2C(=NC(=CC2=O)Cn3c(cc(n3)C(F)(F)F)Cl)C=C1)[C@@H]4C[C@H]4C#N" +7H2 SMILES "OpenEye OEToolkits" 2.0.6 "CC1=C(N2C(=NC(=CC2=O)Cn3c(cc(n3)C(F)(F)F)Cl)C=C1)C4CC4C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7H2 acedrg 243 "dictionary generator" -7H2 acedrg_database 11 "data source" -7H2 rdkit 2017.03.2 "Chemoinformatics tool" -7H2 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7H2 acedrg 326 "dictionary generator" +7H2 acedrg_database 12 "data source" +7H2 rdkit 2023.03.3 "Chemoinformatics tool" +7H2 servalcat 0.4.120 'optimization tool' diff --git a/7/7II.cif b/7/7II.cif index 5e5ad887c..97ae2d11f 100644 --- a/7/7II.cif +++ b/7/7II.cif @@ -13,79 +13,113 @@ data_comp_7II loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7II C1 C CH3 0 25.184 11.761 9.756 -7II C2 C CH1 0 25.621 12.160 11.163 -7II C3 C CR6 0 27.002 11.662 11.553 -7II C4 C CR16 0 28.119 11.926 10.761 -7II C5 C CR16 0 29.372 11.460 11.138 -7II C6 C CR6 0 29.490 10.730 12.312 -7II N1 N NRD6 0 28.420 10.469 13.087 -7II C7 C CR16 0 27.214 10.923 12.713 -7II C8 C CT 0 30.798 10.183 12.807 -7II F1 F F 0 30.669 9.426 13.897 -7II F2 F F 0 31.658 11.148 13.121 -7II F3 F F 0 31.401 9.426 11.895 -7II S1 S S3 0 25.532 13.965 11.359 -7II O1 O O 0 26.067 14.275 12.662 -7II N2 N N 0 26.356 14.630 10.136 -7II C9 C CSP 0 26.520 15.779 10.103 -7II N3 N NSP 0 26.550 16.927 10.070 -7II C10 C CH3 0 23.828 14.564 11.283 -7II H3 H H 0 25.803 12.130 9.104 -7II H1 H H 0 24.291 12.105 9.585 -7II H2 H H 0 25.177 10.792 9.682 -7II H4 H H 0 24.972 11.751 11.793 -7II H5 H H 0 28.018 12.422 9.966 -7II H6 H H 0 30.129 11.638 10.602 -7II H7 H H 0 26.478 10.732 13.264 -7II H10 H H 0 23.721 15.147 10.503 -7II H8 H H 0 23.623 15.068 12.098 -7II H9 H H 0 23.217 13.802 11.208 +7II C1 C1 C CH3 0 26.182 10.399 9.993 +7II C2 C2 C CH1 0 25.929 11.492 11.036 +7II C3 C3 C CR6 0 27.168 11.949 11.801 +7II C4 C4 C CR16 0 28.225 12.595 11.157 +7II C5 C5 C CR16 0 29.337 13.001 11.877 +7II C6 C6 C CR6 0 29.379 12.763 13.231 +7II N1 N1 N N20 0 28.378 12.149 13.865 +7II C7 C7 C CR16 0 27.305 11.757 13.168 +7II C8 C8 C CT 0 30.548 13.173 14.077 +7II F1 F1 F F 0 30.391 12.905 15.369 +7II F2 F2 F F 0 30.791 14.475 13.999 +7II F3 F3 F F 0 31.668 12.566 13.708 +7II S1 S1 S S3 0 25.021 12.913 10.330 +7II O1 O1 O O 0 24.998 13.922 11.370 +7II N2 N2 N N20 0 25.811 13.396 8.957 +7II C9 C9 C CSP 0 26.036 14.698 8.834 +7II N3 N3 N NSP 0 26.231 15.829 8.727 +7II C10 C10 C CH3 0 23.337 12.461 9.853 +7II H3 H3 H H 0 25.332 10.066 9.660 +7II H1 H1 H H 0 26.678 9.671 10.401 +7II H2 H2 H H 0 26.696 10.768 9.256 +7II H4 H4 H H 0 25.297 11.108 11.701 +7II H5 H5 H H 0 28.179 12.750 10.228 +7II H6 H6 H H 0 30.040 13.430 11.443 +7II H7 H7 H H 0 26.605 11.323 13.635 +7II H10 H10 H H 0 22.881 13.240 9.496 +7II H8 H8 H H 0 22.857 12.133 10.630 +7II H9 H9 H H 0 23.368 11.766 9.175 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7II C1 C(CC[6a]HS)(H)3 +7II C2 C(C[6a]C[6a]2)(SCNO)(CH3)(H) +7II C3 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCHS){1|C<3>,1|H<1>} +7II C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>} +7II C5 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|C<4>} +7II C6 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CF3){1|C<3>,2|H<1>} +7II N1 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>} +7II C7 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +7II C8 C(C[6a]C[6a]N[6a])(F)3 +7II F1 F(CC[6a]FF) +7II F2 F(CC[6a]FF) +7II F3 F(CC[6a]FF) +7II S1 S(CC[6a]CH)(CH3)(NC)(O) +7II O1 O(SCCN) +7II N2 N(SCCO)(CN) +7II C9 C(NS)(N) +7II N3 N(CN) +7II C10 C(SCNO)(H)3 +7II H3 H(CCHH) +7II H1 H(CCHH) +7II H2 H(CCHH) +7II H4 H(CC[6a]CS) +7II H5 H(C[6a]C[6a]2) +7II H6 H(C[6a]C[6a]2) +7II H7 H(C[6a]C[6a]N[6a]) +7II H10 H(CHHS) +7II H8 H(CHHS) +7II H9 H(CHHS) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7II C1 C2 SINGLE n 1.526 0.0116 1.526 0.0116 -7II C2 C3 SINGLE n 1.518 0.0100 1.518 0.0100 -7II C2 S1 SINGLE n 1.811 0.0200 1.811 0.0200 -7II C3 C4 DOUBLE y 1.392 0.0100 1.392 0.0100 -7II C3 C7 SINGLE y 1.383 0.0136 1.383 0.0136 -7II C4 C5 SINGLE y 1.386 0.0105 1.386 0.0105 -7II C5 C6 DOUBLE y 1.383 0.0115 1.383 0.0115 -7II C6 N1 SINGLE y 1.339 0.0111 1.339 0.0111 -7II C6 C8 SINGLE n 1.499 0.0100 1.499 0.0100 -7II N1 C7 DOUBLE y 1.337 0.0100 1.337 0.0100 -7II C8 F1 SINGLE n 1.330 0.0180 1.330 0.0180 -7II C8 F2 SINGLE n 1.330 0.0180 1.330 0.0180 -7II C8 F3 SINGLE n 1.330 0.0180 1.330 0.0180 -7II S1 O1 DOUBLE n 1.438 0.0156 1.438 0.0156 -7II S1 N2 DOUBLE n 1.612 0.0200 1.612 0.0200 -7II S1 C10 SINGLE n 1.807 0.0200 1.807 0.0200 -7II N2 C9 SINGLE n 1.161 0.0200 1.161 0.0200 -7II C9 N3 TRIPLE n 1.149 0.0200 1.149 0.0200 -7II C1 H3 SINGLE n 1.089 0.0100 0.972 0.0100 -7II C1 H1 SINGLE n 1.089 0.0100 0.972 0.0100 -7II C1 H2 SINGLE n 1.089 0.0100 0.972 0.0100 -7II C2 H4 SINGLE n 1.089 0.0100 0.993 0.0147 -7II C4 H5 SINGLE n 1.082 0.0130 0.943 0.0173 -7II C5 H6 SINGLE n 1.082 0.0130 0.944 0.0192 -7II C7 H7 SINGLE n 1.082 0.0130 0.940 0.0200 -7II C10 H10 SINGLE n 1.089 0.0100 0.980 0.0100 -7II C10 H8 SINGLE n 1.089 0.0100 0.980 0.0100 -7II C10 H9 SINGLE n 1.089 0.0100 0.980 0.0100 +7II C1 C2 SINGLE n 1.525 0.0150 1.525 0.0150 +7II C2 C3 SINGLE n 1.518 0.0118 1.518 0.0118 +7II C2 S1 SINGLE n 1.808 0.0200 1.808 0.0200 +7II C3 C4 DOUBLE y 1.394 0.0108 1.394 0.0108 +7II C3 C7 SINGLE y 1.384 0.0145 1.384 0.0145 +7II C4 C5 SINGLE y 1.387 0.0100 1.387 0.0100 +7II C5 C6 DOUBLE y 1.375 0.0100 1.375 0.0100 +7II C6 N1 SINGLE y 1.332 0.0100 1.332 0.0100 +7II C6 C8 SINGLE n 1.497 0.0110 1.497 0.0110 +7II N1 C7 DOUBLE y 1.337 0.0105 1.337 0.0105 +7II C8 F1 SINGLE n 1.328 0.0174 1.328 0.0174 +7II C8 F2 SINGLE n 1.328 0.0174 1.328 0.0174 +7II C8 F3 SINGLE n 1.328 0.0174 1.328 0.0174 +7II S1 O1 DOUBLE n 1.446 0.0100 1.446 0.0100 +7II S1 N2 DOUBLE n 1.642 0.0200 1.642 0.0200 +7II S1 C10 SINGLE n 1.806 0.0200 1.806 0.0200 +7II N2 C9 SINGLE n 1.325 0.0200 1.325 0.0200 +7II C9 N3 TRIPLE n 1.152 0.0100 1.152 0.0100 +7II C1 H3 SINGLE n 1.092 0.0100 0.972 0.0148 +7II C1 H1 SINGLE n 1.092 0.0100 0.972 0.0148 +7II C1 H2 SINGLE n 1.092 0.0100 0.972 0.0148 +7II C2 H4 SINGLE n 1.092 0.0100 0.993 0.0149 +7II C4 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +7II C5 H6 SINGLE n 1.085 0.0150 0.931 0.0200 +7II C7 H7 SINGLE n 1.085 0.0150 0.947 0.0200 +7II C10 H10 SINGLE n 1.092 0.0100 0.971 0.0102 +7II C10 H8 SINGLE n 1.092 0.0100 0.971 0.0102 +7II C10 H9 SINGLE n 1.092 0.0100 0.971 0.0102 loop_ _chem_comp_angle.comp_id @@ -94,54 +128,54 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7II C2 C1 H3 109.473 1.50 -7II C2 C1 H1 109.473 1.50 -7II C2 C1 H2 109.473 1.50 -7II H3 C1 H1 109.469 1.50 -7II H3 C1 H2 109.469 1.50 -7II H1 C1 H2 109.469 1.50 -7II C1 C2 C3 114.566 1.50 -7II C1 C2 S1 111.256 2.92 -7II C1 C2 H4 107.903 1.50 -7II C3 C2 S1 110.264 2.69 -7II C3 C2 H4 107.858 1.50 -7II S1 C2 H4 108.888 1.50 -7II C2 C3 C4 121.021 1.50 -7II C2 C3 C7 121.380 1.56 -7II C4 C3 C7 117.599 1.50 -7II C3 C4 C5 120.761 1.50 -7II C3 C4 H5 119.279 1.50 -7II C5 C4 H5 119.960 1.50 -7II C4 C5 C6 119.145 1.50 -7II C4 C5 H6 120.341 1.50 -7II C6 C5 H6 120.514 1.50 -7II C5 C6 N1 121.448 1.50 -7II C5 C6 C8 123.466 1.50 -7II N1 C6 C8 115.085 1.50 -7II C6 N1 C7 118.012 1.50 -7II C3 C7 N1 123.034 1.50 -7II C3 C7 H7 118.601 1.50 -7II N1 C7 H7 118.365 1.50 -7II C6 C8 F1 112.306 1.50 -7II C6 C8 F2 112.306 1.50 -7II C6 C8 F3 112.306 1.50 -7II F1 C8 F2 106.502 1.50 -7II F1 C8 F3 106.502 1.50 -7II F2 C8 F3 106.502 1.50 -7II C2 S1 O1 104.582 2.45 -7II C2 S1 N2 103.290 2.77 -7II C2 S1 C10 106.430 3.00 -7II O1 S1 N2 110.953 3.00 -7II O1 S1 C10 104.582 2.45 -7II N2 S1 C10 103.290 2.77 -7II S1 N2 C9 120.000 3.00 -7II N2 C9 N3 173.416 1.53 -7II S1 C10 H10 109.474 1.50 -7II S1 C10 H8 109.474 1.50 -7II S1 C10 H9 109.474 1.50 -7II H10 C10 H8 109.469 1.50 -7II H10 C10 H9 109.469 1.50 -7II H8 C10 H9 109.469 1.50 +7II C2 C1 H3 109.474 1.50 +7II C2 C1 H1 109.474 1.50 +7II C2 C1 H2 109.474 1.50 +7II H3 C1 H1 109.473 1.50 +7II H3 C1 H2 109.473 1.50 +7II H1 C1 H2 109.473 1.50 +7II C1 C2 C3 114.641 1.53 +7II C1 C2 S1 110.778 3.00 +7II C1 C2 H4 107.802 1.50 +7II C3 C2 S1 110.797 3.00 +7II C3 C2 H4 107.763 1.50 +7II S1 C2 H4 108.872 3.00 +7II C2 C3 C4 120.104 1.98 +7II C2 C3 C7 122.216 3.00 +7II C4 C3 C7 117.680 1.50 +7II C3 C4 C5 120.739 1.50 +7II C3 C4 H5 119.214 1.50 +7II C5 C4 H5 120.046 1.50 +7II C4 C5 C6 119.180 1.50 +7II C4 C5 H6 119.865 1.50 +7II C6 C5 H6 120.955 1.50 +7II C5 C6 N1 121.379 1.50 +7II C5 C6 C8 122.670 1.50 +7II N1 C6 C8 115.951 1.50 +7II C6 N1 C7 118.002 1.50 +7II C3 C7 N1 123.020 1.50 +7II C3 C7 H7 118.647 1.50 +7II N1 C7 H7 118.333 1.50 +7II C6 C8 F1 112.750 1.99 +7II C6 C8 F2 112.750 1.99 +7II C6 C8 F3 112.750 1.99 +7II F1 C8 F2 106.376 1.57 +7II F1 C8 F3 106.376 1.57 +7II F2 C8 F3 106.376 1.57 +7II C2 S1 O1 104.499 3.00 +7II C2 S1 N2 103.197 3.00 +7II C2 S1 C10 106.562 3.00 +7II O1 S1 N2 110.584 3.00 +7II O1 S1 C10 109.471 1.53 +7II N2 S1 C10 103.197 3.00 +7II S1 N2 C9 115.828 1.50 +7II N2 C9 N3 180.000 3.00 +7II S1 C10 H10 109.469 1.50 +7II S1 C10 H8 109.469 1.50 +7II S1 C10 H9 109.469 1.50 +7II H10 C10 H8 109.469 1.50 +7II H10 C10 H9 109.469 1.50 +7II H8 C10 H9 109.469 1.50 loop_ _chem_comp_tor.comp_id @@ -153,19 +187,18 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7II sp3_sp3_2 H3 C1 C2 S1 -60.000 10.0 3 -7II sp2_sp3_13 C9 N2 S1 C2 0.000 10.0 6 -7II sp3_sp3_19 H10 C10 S1 C2 180.000 10.0 3 -7II other_tor_1 N3 C9 N2 S1 90.000 10.0 1 -7II sp3_sp3_10 C1 C2 S1 O1 180.000 10.0 3 -7II sp2_sp3_1 C4 C3 C2 C1 150.000 10.0 6 -7II const_sp2_sp2_3 C2 C3 C4 C5 180.000 5.0 2 -7II const_19 C2 C3 C7 N1 180.000 10.0 2 -7II const_sp2_sp2_5 C3 C4 C5 C6 0.000 5.0 2 -7II const_10 C4 C5 C6 C8 180.000 10.0 2 -7II const_14 C8 C6 N1 C7 180.000 10.0 2 -7II sp2_sp3_7 C5 C6 C8 F1 150.000 10.0 6 -7II const_15 C3 C7 N1 C6 0.000 10.0 2 +7II sp3_sp3_1 H3 C1 C2 S1 -60.000 10.0 3 +7II sp2_sp3_1 C9 N2 S1 C2 0.000 20.0 6 +7II sp3_sp3_2 H10 C10 S1 C2 180.000 10.0 3 +7II sp3_sp3_3 C1 C2 S1 O1 180.000 10.0 3 +7II sp2_sp3_2 C4 C3 C2 C1 -90.000 20.0 6 +7II const_0 C2 C3 C4 C5 180.000 0.0 1 +7II const_1 C2 C3 C7 N1 180.000 0.0 1 +7II const_2 C3 C4 C5 C6 0.000 0.0 1 +7II const_3 C4 C5 C6 C8 180.000 0.0 1 +7II const_4 C8 C6 N1 C7 180.000 0.0 1 +7II sp2_sp3_3 C5 C6 C8 F1 150.000 20.0 6 +7II const_5 C3 C7 N1 C6 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -175,8 +208,9 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -7II chir_1 C2 S1 C3 C1 positive +7II chir_1 C2 S1 C3 C1 both 7II chir_2 S1 O1 N2 C2 negative +7II chir_3 C8 F1 F2 F3 both loop_ _chem_comp_plane_atom.comp_id @@ -195,25 +229,37 @@ _chem_comp_plane_atom.dist_esd 7II plan-1 H7 0.020 7II plan-1 N1 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7II ring-1 C3 YES +7II ring-1 C4 YES +7II ring-1 C5 YES +7II ring-1 C6 YES +7II ring-1 N1 YES +7II ring-1 C7 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -7II InChI InChI 1.03 InChI=1S/C10H10F3N3OS/c1-7(18(2,17)16-6-14)8-3-4-9(15-5-8)10(11,12)13/h3-5,7H,1-2H3/t7-,18+/m0/s1 -7II InChIKey InChI 1.03 ZVQOOHYFBIDMTQ-ULCDLSAGSA-N -7II SMILES_CANONICAL CACTVS 3.385 C[C@@H](c1ccc(nc1)C(F)(F)F)[S@@](C)(=O)=NC#N -7II SMILES CACTVS 3.385 C[CH](c1ccc(nc1)C(F)(F)F)[S](C)(=O)=NC#N -7II SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC(c1ccc(nc1)C(F)(F)F)[S@](=NC#N)(=O)C -7II SMILES "OpenEye OEToolkits" 2.0.7 CC(c1ccc(nc1)C(F)(F)F)S(=NC#N)(=O)C +7II InChI InChI 1.03 "InChI=1S/C10H10F3N3OS/c1-7(18(2,17)16-6-14)8-3-4-9(15-5-8)10(11,12)13/h3-5,7H,1-2H3/t7-,18+/m0/s1" +7II InChIKey InChI 1.03 ZVQOOHYFBIDMTQ-ULCDLSAGSA-N +7II SMILES_CANONICAL CACTVS 3.385 "C[C@@H](c1ccc(nc1)C(F)(F)F)[S@@](C)(=O)=NC#N" +7II SMILES CACTVS 3.385 "C[CH](c1ccc(nc1)C(F)(F)F)[S](C)(=O)=NC#N" +7II SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(c1ccc(nc1)C(F)(F)F)[S@](=NC#N)(=O)C" +7II SMILES "OpenEye OEToolkits" 2.0.7 "CC(c1ccc(nc1)C(F)(F)F)S(=NC#N)(=O)C" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7II acedrg 243 "dictionary generator" -7II acedrg_database 11 "data source" -7II rdkit 2017.03.2 "Chemoinformatics tool" -7II refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7II acedrg 326 "dictionary generator" +7II acedrg_database 12 "data source" +7II rdkit 2023.03.3 "Chemoinformatics tool" +7II servalcat 0.4.120 'optimization tool' diff --git a/7/7K4.cif b/7/7K4.cif index 0ba8875af..6e4eb3c9b 100644 --- a/7/7K4.cif +++ b/7/7K4.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,119 +7,170 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -7K4 7K4 2-fluoranyl-5-[2-[(4~{S})-4-methyl-2-oxidanylidene-4-phenyl-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile NON-POLYMER 44 25 . -# +7K4 7K4 "2-fluoranyl-5-[2-[(4~{S})-4-methyl-2-oxidanylidene-4-phenyl-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile" NON-POLYMER 44 25 . + data_comp_7K4 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7K4 C1 C CH3 0 27.054 1.542 -4.000 -7K4 C2 C CT 0 27.525 1.561 -2.541 -7K4 C3 C CH2 0 26.551 2.390 -1.676 -7K4 N4 N NR5 0 27.042 3.749 -1.837 -7K4 C5 C CH2 0 26.209 4.910 -1.580 -7K4 C6 C CH2 0 25.910 5.723 -2.813 -7K4 C8 C CR6 0 24.419 7.560 -3.256 -7K4 C10 C CR16 0 24.172 8.828 -5.292 -7K4 C11 C CR6 0 23.929 9.964 -4.555 -7K4 C13 C CR6 0 23.926 9.917 -3.167 -7K4 C14 C CSP 0 23.671 11.105 -2.394 -7K4 C16 C CR16 0 24.173 8.703 -2.511 -7K4 C19 C CH2 0 28.807 2.411 -2.401 -7K4 C21 C CR16 0 28.886 -0.585 -2.247 -7K4 C22 C CR16 0 29.015 -1.911 -1.847 -7K4 C23 C CR16 0 27.940 -2.582 -1.302 -7K4 C24 C CR16 0 26.735 -1.931 -1.152 -7K4 C25 C CR16 0 26.599 -0.604 -1.549 -7K4 O7 O O2 0 24.657 6.378 -2.603 -7K4 C9 C CR16 0 24.416 7.623 -4.645 -7K4 F12 F F 0 23.691 11.136 -5.198 -7K4 N15 N NSP 0 23.379 12.023 -1.763 -7K4 C17 C CR5 0 28.311 3.818 -2.219 -7K4 O18 O O 0 28.946 4.856 -2.389 -7K4 C20 C CR6 0 27.677 0.106 -2.093 -7K4 H28 H H 0 26.247 1.009 -4.074 -7K4 H26 H H 0 27.747 1.156 -4.558 -7K4 H27 H H 0 26.870 2.447 -4.296 -7K4 H29 H H 0 25.632 2.305 -2.001 -7K4 H30 H H 0 26.590 2.112 -0.738 -7K4 H32 H H 0 26.660 5.480 -0.928 -7K4 H31 H H 0 25.368 4.609 -1.184 -7K4 H34 H H 0 25.859 5.142 -3.596 -7K4 H33 H H 0 26.618 6.379 -2.961 -7K4 H36 H H 0 24.173 8.866 -6.232 -7K4 H37 H H 0 24.172 8.665 -1.572 -7K4 H38 H H 0 29.366 2.343 -3.201 -7K4 H39 H H 0 29.331 2.136 -1.623 -7K4 H40 H H 0 29.628 -0.145 -2.615 -7K4 H41 H H 0 29.842 -2.354 -1.952 -7K4 H42 H H 0 28.029 -3.482 -1.034 -7K4 H43 H H 0 25.997 -2.387 -0.779 -7K4 H44 H H 0 25.771 -0.178 -1.439 -7K4 H35 H H 0 24.584 6.845 -5.149 +7K4 C1 C1 C CH3 0 27.096 1.301 -4.084 +7K4 C2 C2 C CT 0 27.537 1.464 -2.619 +7K4 C3 C3 C CH2 0 26.573 2.395 -1.839 +7K4 N4 N1 N NH0 0 27.089 3.760 -1.962 +7K4 C5 C4 C CH2 0 26.319 4.952 -1.619 +7K4 C6 C5 C CH2 0 25.805 5.707 -2.822 +7K4 C8 C6 C CR6 0 24.667 7.851 -3.211 +7K4 C10 C7 C CR16 0 24.236 8.988 -5.291 +7K4 C11 C8 C CR6 0 23.603 9.987 -4.588 +7K4 C13 C9 C CR6 0 23.483 9.954 -3.211 +7K4 C14 C10 C CSP 0 22.817 11.011 -2.500 +7K4 C16 C11 C CR16 0 24.024 8.869 -2.525 +7K4 C19 C12 C CH2 0 28.817 2.343 -2.515 +7K4 C21 C13 C CR16 0 28.872 -0.703 -2.141 +7K4 C22 C14 C CR16 0 28.980 -1.999 -1.654 +7K4 C23 C15 C CR16 0 27.894 -2.624 -1.098 +7K4 C24 C16 C CR16 0 26.699 -1.962 -1.022 +7K4 C25 C17 C CR16 0 26.579 -0.666 -1.506 +7K4 O7 O1 O O 0 25.127 6.877 -2.345 +7K4 C9 C18 C CR16 0 24.769 7.914 -4.602 +7K4 F12 F1 F F 0 23.080 11.039 -5.264 +7K4 N15 N2 N NSP 0 22.286 11.852 -1.936 +7K4 C17 C19 C CR5 0 28.364 3.768 -2.393 +7K4 O18 O2 O O 0 29.049 4.766 -2.617 +7K4 C20 C20 C CR6 0 27.669 0.015 -2.069 +7K4 H28 H28 H H 0 26.255 0.806 -4.117 +7K4 H26 H26 H H 0 27.780 0.806 -4.577 +7K4 H27 H27 H H 0 26.972 2.179 -4.498 +7K4 H29 H29 H H 0 26.542 2.138 -0.901 +7K4 H30 H30 H H 0 25.668 2.337 -2.197 +7K4 H32 H32 H H 0 25.555 4.693 -1.057 +7K4 H31 H31 H H 0 26.890 5.550 -1.090 +7K4 H34 H34 H H 0 26.555 5.961 -3.400 +7K4 H33 H33 H H 0 25.189 5.145 -3.336 +7K4 H36 H36 H H 0 24.305 9.034 -6.230 +7K4 H37 H37 H H 0 23.953 8.828 -1.587 +7K4 H38 H38 H H 0 29.398 2.232 -3.301 +7K4 H39 H39 H H 0 29.337 2.115 -1.712 +7K4 H40 H40 H H 0 29.631 -0.299 -2.517 +7K4 H41 H41 H H 0 29.806 -2.451 -1.708 +7K4 H42 H42 H H 0 27.971 -3.506 -0.770 +7K4 H43 H43 H H 0 25.948 -2.390 -0.640 +7K4 H44 H44 H H 0 25.747 -0.237 -1.442 +7K4 H35 H35 H H 0 25.204 7.230 -5.079 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7K4 C1 C(C[5]C[6a]C[5]2)(H)3 +7K4 C2 C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]HH)(CH3){1|C<4>,1|O<1>,2|C<3>,2|H<1>} +7K4 C3 C[5](C[5]C[6a]C[5]C)(N[5]C[5]C)(H)2{1|O<1>,2|C<3>,2|H<1>} +7K4 N4 N[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH){1|C<3>,1|C<4>,2|H<1>} +7K4 C5 C(N[5]C[5]2)(CHHO)(H)2 +7K4 C6 C(CN[5]HH)(OC[6a])(H)2 +7K4 C8 C[6a](C[6a]C[6a]H)2(OC){1|C<2>,1|C<3>,1|H<1>} +7K4 C10 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|O<2>} +7K4 C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|C<3>,2|H<1>} +7K4 C13 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CN){1|C<3>,1|H<1>,1|O<2>} +7K4 C14 C(C[6a]C[6a]2)(N) +7K4 C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|F<1>,1|H<1>} +7K4 C19 C[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H)2{1|C<4>,2|C<3>,2|H<1>} +7K4 C21 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,2|H<1>,3|C<4>} +7K4 C22 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +7K4 C23 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +7K4 C24 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +7K4 C25 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,2|H<1>,3|C<4>} +7K4 O7 O(C[6a]C[6a]2)(CCHH) +7K4 C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|F<1>,1|H<1>} +7K4 F12 F(C[6a]C[6a]2) +7K4 N15 N(CC[6a]) +7K4 C17 C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<3>,1|C<4>,2|H<1>} +7K4 O18 O(C[5]C[5]N[5]) +7K4 C20 C[6a](C[6a]C[6a]H)2(C[5]C[5]2C){1|N<3>,2|C<3>,6|H<1>} +7K4 H28 H(CC[5]HH) +7K4 H26 H(CC[5]HH) +7K4 H27 H(CC[5]HH) +7K4 H29 H(C[5]C[5]N[5]H) +7K4 H30 H(C[5]C[5]N[5]H) +7K4 H32 H(CN[5]CH) +7K4 H31 H(CN[5]CH) +7K4 H34 H(CCHO) +7K4 H33 H(CCHO) +7K4 H36 H(C[6a]C[6a]2) +7K4 H37 H(C[6a]C[6a]2) +7K4 H38 H(C[5]C[5]2H) +7K4 H39 H(C[5]C[5]2H) +7K4 H40 H(C[6a]C[6a]2) +7K4 H41 H(C[6a]C[6a]2) +7K4 H42 H(C[6a]C[6a]2) +7K4 H43 H(C[6a]C[6a]2) +7K4 H44 H(C[6a]C[6a]2) +7K4 H35 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7K4 C11 F12 SINGLE n 1.357 0.0122 1.357 0.0122 -7K4 C10 C11 DOUBLE y 1.371 0.0100 1.371 0.0100 -7K4 C10 C9 SINGLE y 1.383 0.0100 1.383 0.0100 -7K4 C11 C13 SINGLE y 1.385 0.0100 1.385 0.0100 -7K4 C8 C9 DOUBLE y 1.386 0.0109 1.386 0.0109 -7K4 C1 C2 SINGLE n 1.532 0.0100 1.532 0.0100 -7K4 C13 C14 SINGLE n 1.440 0.0102 1.440 0.0102 -7K4 C13 C16 DOUBLE y 1.399 0.0124 1.399 0.0124 -7K4 C8 C16 SINGLE y 1.384 0.0100 1.384 0.0100 -7K4 C8 O7 SINGLE n 1.369 0.0106 1.369 0.0106 -7K4 C14 N15 TRIPLE n 1.149 0.0200 1.149 0.0200 -7K4 C6 O7 SINGLE n 1.427 0.0107 1.427 0.0107 -7K4 C5 C6 SINGLE n 1.505 0.0139 1.505 0.0139 -7K4 C2 C19 SINGLE n 1.539 0.0136 1.539 0.0136 -7K4 C2 C20 SINGLE n 1.522 0.0105 1.522 0.0105 -7K4 C2 C3 SINGLE n 1.539 0.0136 1.539 0.0136 -7K4 C19 C17 SINGLE n 1.504 0.0100 1.504 0.0100 -7K4 C21 C20 DOUBLE y 1.394 0.0100 1.394 0.0100 -7K4 C25 C20 SINGLE y 1.394 0.0100 1.394 0.0100 -7K4 C17 O18 DOUBLE n 1.228 0.0100 1.228 0.0100 -7K4 N4 C17 SINGLE n 1.327 0.0200 1.327 0.0200 -7K4 C21 C22 SINGLE y 1.388 0.0100 1.388 0.0100 -7K4 C24 C25 DOUBLE y 1.388 0.0100 1.388 0.0100 -7K4 C3 N4 SINGLE n 1.453 0.0181 1.453 0.0181 -7K4 N4 C5 SINGLE n 1.451 0.0100 1.451 0.0100 -7K4 C22 C23 DOUBLE y 1.376 0.0124 1.376 0.0124 -7K4 C23 C24 SINGLE y 1.374 0.0127 1.374 0.0127 -7K4 C1 H28 SINGLE n 1.089 0.0100 0.970 0.0163 -7K4 C1 H26 SINGLE n 1.089 0.0100 0.970 0.0163 -7K4 C1 H27 SINGLE n 1.089 0.0100 0.970 0.0163 -7K4 C3 H29 SINGLE n 1.089 0.0100 0.979 0.0200 -7K4 C3 H30 SINGLE n 1.089 0.0100 0.979 0.0200 -7K4 C5 H32 SINGLE n 1.089 0.0100 0.976 0.0150 -7K4 C5 H31 SINGLE n 1.089 0.0100 0.976 0.0150 -7K4 C6 H34 SINGLE n 1.089 0.0100 0.976 0.0100 -7K4 C6 H33 SINGLE n 1.089 0.0100 0.976 0.0100 -7K4 C10 H36 SINGLE n 1.082 0.0130 0.941 0.0159 -7K4 C16 H37 SINGLE n 1.082 0.0130 0.940 0.0117 -7K4 C19 H38 SINGLE n 1.089 0.0100 0.978 0.0150 -7K4 C19 H39 SINGLE n 1.089 0.0100 0.978 0.0150 -7K4 C21 H40 SINGLE n 1.082 0.0130 0.938 0.0125 -7K4 C22 H41 SINGLE n 1.082 0.0130 0.944 0.0175 -7K4 C23 H42 SINGLE n 1.082 0.0130 0.944 0.0161 -7K4 C24 H43 SINGLE n 1.082 0.0130 0.944 0.0175 -7K4 C25 H44 SINGLE n 1.082 0.0130 0.938 0.0125 -7K4 C9 H35 SINGLE n 1.082 0.0130 0.942 0.0110 +7K4 C11 F12 SINGLE n 1.355 0.0153 1.355 0.0153 +7K4 C10 C11 DOUBLE y 1.382 0.0181 1.382 0.0181 +7K4 C10 C9 SINGLE y 1.383 0.0100 1.383 0.0100 +7K4 C11 C13 SINGLE y 1.385 0.0100 1.385 0.0100 +7K4 C8 C9 DOUBLE y 1.385 0.0121 1.385 0.0121 +7K4 C1 C2 SINGLE n 1.528 0.0106 1.528 0.0106 +7K4 C13 C14 SINGLE n 1.438 0.0100 1.438 0.0100 +7K4 C13 C16 DOUBLE y 1.393 0.0100 1.393 0.0100 +7K4 C8 C16 SINGLE y 1.384 0.0100 1.384 0.0100 +7K4 C8 O7 SINGLE n 1.372 0.0112 1.372 0.0112 +7K4 C14 N15 TRIPLE n 1.143 0.0104 1.143 0.0104 +7K4 C6 O7 SINGLE n 1.430 0.0100 1.430 0.0100 +7K4 C5 C6 SINGLE n 1.510 0.0107 1.510 0.0107 +7K4 C2 C19 SINGLE n 1.547 0.0100 1.547 0.0100 +7K4 C2 C20 SINGLE n 1.527 0.0129 1.527 0.0129 +7K4 C2 C3 SINGLE n 1.539 0.0109 1.539 0.0109 +7K4 C19 C17 SINGLE n 1.507 0.0200 1.507 0.0200 +7K4 C21 C20 DOUBLE y 1.394 0.0100 1.394 0.0100 +7K4 C25 C20 SINGLE y 1.394 0.0100 1.394 0.0100 +7K4 C17 O18 DOUBLE n 1.230 0.0103 1.230 0.0103 +7K4 N4 C17 SINGLE n 1.340 0.0200 1.340 0.0200 +7K4 C21 C22 SINGLE y 1.389 0.0100 1.389 0.0100 +7K4 C24 C25 DOUBLE y 1.389 0.0100 1.389 0.0100 +7K4 C3 N4 SINGLE n 1.462 0.0100 1.462 0.0100 +7K4 N4 C5 SINGLE n 1.453 0.0110 1.453 0.0110 +7K4 C22 C23 DOUBLE y 1.376 0.0151 1.376 0.0151 +7K4 C23 C24 SINGLE y 1.375 0.0155 1.375 0.0155 +7K4 C1 H28 SINGLE n 1.092 0.0100 0.976 0.0200 +7K4 C1 H26 SINGLE n 1.092 0.0100 0.976 0.0200 +7K4 C1 H27 SINGLE n 1.092 0.0100 0.976 0.0200 +7K4 C3 H29 SINGLE n 1.092 0.0100 0.973 0.0131 +7K4 C3 H30 SINGLE n 1.092 0.0100 0.973 0.0131 +7K4 C5 H32 SINGLE n 1.092 0.0100 0.982 0.0105 +7K4 C5 H31 SINGLE n 1.092 0.0100 0.982 0.0105 +7K4 C6 H34 SINGLE n 1.092 0.0100 0.980 0.0109 +7K4 C6 H33 SINGLE n 1.092 0.0100 0.980 0.0109 +7K4 C10 H36 SINGLE n 1.085 0.0150 0.942 0.0164 +7K4 C16 H37 SINGLE n 1.085 0.0150 0.942 0.0179 +7K4 C19 H38 SINGLE n 1.092 0.0100 0.983 0.0117 +7K4 C19 H39 SINGLE n 1.092 0.0100 0.983 0.0117 +7K4 C21 H40 SINGLE n 1.085 0.0150 0.939 0.0119 +7K4 C22 H41 SINGLE n 1.085 0.0150 0.944 0.0180 +7K4 C23 H42 SINGLE n 1.085 0.0150 0.944 0.0170 +7K4 C24 H43 SINGLE n 1.085 0.0150 0.944 0.0180 +7K4 C25 H44 SINGLE n 1.085 0.0150 0.939 0.0119 +7K4 C9 H35 SINGLE n 1.085 0.0150 0.941 0.0113 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -128,86 +178,87 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7K4 C2 C1 H28 109.467 1.50 -7K4 C2 C1 H26 109.467 1.50 -7K4 C2 C1 H27 109.467 1.50 -7K4 H28 C1 H26 109.409 1.50 -7K4 H28 C1 H27 109.409 1.50 -7K4 H26 C1 H27 109.409 1.50 -7K4 C1 C2 C19 111.938 1.56 -7K4 C1 C2 C20 111.938 2.18 -7K4 C1 C2 C3 111.938 1.56 -7K4 C19 C2 C20 114.426 2.29 -7K4 C19 C2 C3 104.443 2.26 -7K4 C20 C2 C3 114.426 2.29 -7K4 C2 C3 N4 102.354 1.84 -7K4 C2 C3 H29 110.766 1.50 -7K4 C2 C3 H30 110.766 1.50 -7K4 N4 C3 H29 110.954 1.50 -7K4 N4 C3 H30 110.954 1.50 -7K4 H29 C3 H30 109.055 1.50 -7K4 C17 N4 C3 114.570 1.50 -7K4 C17 N4 C5 123.236 1.50 -7K4 C3 N4 C5 122.195 1.75 -7K4 C6 C5 N4 113.441 1.50 -7K4 C6 C5 H32 108.981 1.50 -7K4 C6 C5 H31 108.981 1.50 -7K4 N4 C5 H32 108.795 1.50 -7K4 N4 C5 H31 108.795 1.50 -7K4 H32 C5 H31 108.015 1.50 -7K4 O7 C6 C5 107.210 1.69 -7K4 O7 C6 H34 110.249 1.50 -7K4 O7 C6 H33 110.249 1.50 -7K4 C5 C6 H34 110.298 1.50 -7K4 C5 C6 H33 110.298 1.50 -7K4 H34 C6 H33 108.568 1.50 -7K4 C9 C8 C16 120.333 1.50 -7K4 C9 C8 O7 120.106 3.00 -7K4 C16 C8 O7 119.561 3.00 -7K4 C11 C10 C9 119.050 1.50 -7K4 C11 C10 H36 120.512 1.50 -7K4 C9 C10 H36 120.437 1.50 -7K4 F12 C11 C10 119.611 1.50 -7K4 F12 C11 C13 120.047 1.50 -7K4 C10 C11 C13 120.342 1.50 -7K4 C11 C13 C14 120.190 1.50 -7K4 C11 C13 C16 120.271 1.50 -7K4 C14 C13 C16 119.539 1.50 -7K4 C13 C14 N15 177.968 1.50 -7K4 C13 C16 C8 120.175 1.50 -7K4 C13 C16 H37 119.894 1.50 -7K4 C8 C16 H37 119.931 1.50 -7K4 C2 C19 C17 104.009 1.83 -7K4 C2 C19 H38 110.766 1.50 -7K4 C2 C19 H39 110.766 1.50 -7K4 C17 C19 H38 109.785 2.27 -7K4 C17 C19 H39 109.785 2.27 -7K4 H38 C19 H39 108.498 1.56 -7K4 C20 C21 C22 120.928 1.50 -7K4 C20 C21 H40 119.367 1.50 -7K4 C22 C21 H40 119.704 1.50 -7K4 C21 C22 C23 120.206 1.50 -7K4 C21 C22 H41 119.814 1.50 -7K4 C23 C22 H41 119.980 1.50 -7K4 C22 C23 C24 119.836 1.50 -7K4 C22 C23 H42 120.082 1.50 -7K4 C24 C23 H42 120.082 1.50 -7K4 C25 C24 C23 120.206 1.50 -7K4 C25 C24 H43 119.814 1.50 -7K4 C23 C24 H43 119.980 1.50 -7K4 C20 C25 C24 120.928 1.50 -7K4 C20 C25 H44 119.367 1.50 -7K4 C24 C25 H44 119.704 1.50 -7K4 C8 O7 C6 117.636 1.50 -7K4 C10 C9 C8 119.829 1.50 -7K4 C10 C9 H35 120.186 1.50 -7K4 C8 C9 H35 119.985 1.50 -7K4 C19 C17 O18 127.062 1.56 -7K4 C19 C17 N4 108.296 1.50 -7K4 O18 C17 N4 124.642 1.50 -7K4 C2 C20 C21 121.053 2.07 -7K4 C2 C20 C25 121.053 2.07 -7K4 C21 C20 C25 117.895 1.50 +7K4 C2 C1 H28 109.467 1.50 +7K4 C2 C1 H26 109.467 1.50 +7K4 C2 C1 H27 109.467 1.50 +7K4 H28 C1 H26 109.436 1.50 +7K4 H28 C1 H27 109.436 1.50 +7K4 H26 C1 H27 109.436 1.50 +7K4 C1 C2 C19 111.767 2.16 +7K4 C1 C2 C20 111.153 3.00 +7K4 C1 C2 C3 111.767 2.16 +7K4 C19 C2 C20 114.044 2.01 +7K4 C19 C2 C3 104.595 3.00 +7K4 C20 C2 C3 114.044 2.01 +7K4 C2 C3 N4 102.532 3.00 +7K4 C2 C3 H29 110.798 1.50 +7K4 C2 C3 H30 110.798 1.50 +7K4 N4 C3 H29 110.987 1.50 +7K4 N4 C3 H30 110.987 1.50 +7K4 H29 C3 H30 109.026 1.64 +7K4 C17 N4 C3 114.259 3.00 +7K4 C17 N4 C5 123.704 1.50 +7K4 C3 N4 C5 122.037 3.00 +7K4 C6 C5 N4 113.042 1.50 +7K4 C6 C5 H32 109.090 1.50 +7K4 C6 C5 H31 109.090 1.50 +7K4 N4 C5 H32 108.852 1.50 +7K4 N4 C5 H31 108.852 1.50 +7K4 H32 C5 H31 108.054 1.50 +7K4 O7 C6 C5 107.846 1.92 +7K4 O7 C6 H34 110.158 1.50 +7K4 O7 C6 H33 110.158 1.50 +7K4 C5 C6 H34 110.175 1.50 +7K4 C5 C6 H33 110.175 1.50 +7K4 H34 C6 H33 108.689 1.50 +7K4 C9 C8 C16 120.160 1.50 +7K4 C9 C8 O7 120.253 3.00 +7K4 C16 C8 O7 119.587 3.00 +7K4 C11 C10 C9 119.012 1.50 +7K4 C11 C10 H36 120.480 1.50 +7K4 C9 C10 H36 120.508 1.50 +7K4 F12 C11 C10 118.886 1.50 +7K4 F12 C11 C13 118.589 1.50 +7K4 C10 C11 C13 122.525 1.50 +7K4 C11 C13 C14 120.923 1.50 +7K4 C11 C13 C16 118.604 1.50 +7K4 C14 C13 C16 120.473 1.50 +7K4 C13 C14 N15 180.000 3.00 +7K4 C13 C16 C8 120.016 1.50 +7K4 C13 C16 H37 119.989 1.50 +7K4 C8 C16 H37 119.996 1.50 +7K4 C2 C19 C17 103.889 3.00 +7K4 C2 C19 H38 110.798 1.50 +7K4 C2 C19 H39 110.798 1.50 +7K4 C17 C19 H38 109.785 3.00 +7K4 C17 C19 H39 109.785 3.00 +7K4 H38 C19 H39 108.505 2.19 +7K4 C20 C21 C22 120.861 1.50 +7K4 C20 C21 H40 119.462 1.50 +7K4 C22 C21 H40 119.677 1.50 +7K4 C21 C22 C23 120.224 1.50 +7K4 C21 C22 H41 119.802 1.50 +7K4 C23 C22 H41 119.974 1.50 +7K4 C22 C23 C24 119.847 1.50 +7K4 C22 C23 H42 120.076 1.50 +7K4 C24 C23 H42 120.076 1.50 +7K4 C25 C24 C23 120.224 1.50 +7K4 C25 C24 H43 119.802 1.50 +7K4 C23 C24 H43 119.974 1.50 +7K4 C20 C25 C24 120.861 1.50 +7K4 C20 C25 H44 119.462 1.50 +7K4 C24 C25 H44 119.677 1.50 +7K4 C8 O7 C6 117.394 1.50 +7K4 C10 C9 C8 119.684 1.50 +7K4 C10 C9 H35 120.187 1.50 +7K4 C8 C9 H35 120.129 1.50 +7K4 C19 C17 O18 126.172 1.50 +7K4 C19 C17 N4 108.874 1.50 +7K4 O18 C17 N4 124.954 1.50 +7K4 C2 C20 C21 121.008 3.00 +7K4 C2 C20 C25 121.008 3.00 +7K4 C21 C20 C25 117.984 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -218,30 +269,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7K4 sp3_sp3_10 H28 C1 C2 C19 180.000 10.0 3 -7K4 sp2_sp3_4 O18 C17 C19 C2 180.000 10.0 6 -7K4 const_45 C20 C21 C22 C23 0.000 10.0 2 -7K4 const_23 C2 C20 C21 C22 180.000 10.0 2 -7K4 const_37 C21 C22 C23 C24 0.000 10.0 2 -7K4 const_33 C22 C23 C24 C25 0.000 10.0 2 -7K4 const_29 C23 C24 C25 C20 0.000 10.0 2 -7K4 const_27 C2 C20 C25 C24 180.000 10.0 2 -7K4 sp3_sp3_2 C17 C19 C2 C1 180.000 10.0 3 -7K4 sp3_sp3_34 C1 C2 C3 N4 60.000 10.0 3 -7K4 sp2_sp3_13 C21 C20 C2 C1 150.000 10.0 6 -7K4 sp2_sp3_10 C5 N4 C3 C2 180.000 10.0 6 -7K4 sp2_sp2_4 O18 C17 N4 C5 0.000 5.0 2 -7K4 sp2_sp3_20 C17 N4 C5 C6 -90.000 10.0 6 -7K4 sp3_sp3_22 N4 C5 C6 O7 180.000 10.0 3 -7K4 sp3_sp3_19 C5 C6 O7 C8 180.000 10.0 3 -7K4 const_42 C13 C16 C8 O7 180.000 10.0 2 -7K4 sp2_sp2_5 C9 C8 O7 C6 180.000 5.0 2 -7K4 const_sp2_sp2_3 O7 C8 C9 C10 180.000 5.0 2 -7K4 const_sp2_sp2_5 C11 C10 C9 C8 0.000 5.0 2 -7K4 const_10 C9 C10 C11 F12 180.000 10.0 2 -7K4 const_16 F12 C11 C13 C14 0.000 10.0 2 -7K4 other_tor_1 N15 C14 C13 C11 90.000 10.0 1 -7K4 const_19 C14 C13 C16 C8 180.000 10.0 2 +7K4 sp3_sp3_1 H28 C1 C2 C19 180.000 10.0 3 +7K4 sp2_sp3_1 O18 C17 C19 C2 180.000 20.0 6 +7K4 const_0 C20 C21 C22 C23 0.000 0.0 1 +7K4 const_1 C2 C20 C21 C22 180.000 0.0 1 +7K4 const_2 C21 C22 C23 C24 0.000 0.0 1 +7K4 const_3 C22 C23 C24 C25 0.000 0.0 1 +7K4 const_4 C23 C24 C25 C20 0.000 0.0 1 +7K4 const_5 C2 C20 C25 C24 180.000 0.0 1 +7K4 sp3_sp3_2 C17 C19 C2 C1 180.000 10.0 3 +7K4 sp3_sp3_3 C1 C2 C3 N4 60.000 10.0 3 +7K4 sp2_sp3_2 C21 C20 C2 C1 150.000 20.0 6 +7K4 sp2_sp3_3 C5 N4 C3 C2 180.000 20.0 6 +7K4 sp2_sp2_1 O18 C17 N4 C5 0.000 5.0 1 +7K4 sp2_sp3_4 C17 N4 C5 C6 -90.000 20.0 6 +7K4 sp3_sp3_4 N4 C5 C6 O7 180.000 10.0 3 +7K4 sp2_sp3_5 C5 C6 O7 C8 180.000 20.0 3 +7K4 const_6 C13 C16 C8 O7 180.000 0.0 1 +7K4 sp2_sp2_2 C9 C8 O7 C6 180.000 5.0 2 +7K4 const_7 O7 C8 C9 C10 180.000 0.0 1 +7K4 const_8 C11 C10 C9 C8 0.000 0.0 1 +7K4 const_9 C9 C10 C11 F12 180.000 0.0 1 +7K4 const_10 F12 C11 C13 C14 0.000 0.0 1 +7K4 const_11 C14 C13 C16 C8 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -250,62 +301,88 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -7K4 chir_1 C2 C3 C20 C19 positive +7K4 chir_1 C2 C3 C20 C19 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -7K4 plan-1 C10 0.020 -7K4 plan-1 C11 0.020 -7K4 plan-1 C13 0.020 -7K4 plan-1 C14 0.020 -7K4 plan-1 C16 0.020 -7K4 plan-1 C8 0.020 -7K4 plan-1 C9 0.020 -7K4 plan-1 F12 0.020 -7K4 plan-1 H35 0.020 -7K4 plan-1 H36 0.020 -7K4 plan-1 H37 0.020 -7K4 plan-1 O7 0.020 -7K4 plan-2 C2 0.020 -7K4 plan-2 C20 0.020 -7K4 plan-2 C21 0.020 -7K4 plan-2 C22 0.020 -7K4 plan-2 C23 0.020 -7K4 plan-2 C24 0.020 -7K4 plan-2 C25 0.020 -7K4 plan-2 H40 0.020 -7K4 plan-2 H41 0.020 -7K4 plan-2 H42 0.020 -7K4 plan-2 H43 0.020 -7K4 plan-2 H44 0.020 -7K4 plan-3 C17 0.020 -7K4 plan-3 C3 0.020 -7K4 plan-3 C5 0.020 -7K4 plan-3 N4 0.020 -7K4 plan-4 C17 0.020 -7K4 plan-4 C19 0.020 -7K4 plan-4 N4 0.020 -7K4 plan-4 O18 0.020 +7K4 plan-1 C10 0.020 +7K4 plan-1 C11 0.020 +7K4 plan-1 C13 0.020 +7K4 plan-1 C14 0.020 +7K4 plan-1 C16 0.020 +7K4 plan-1 C8 0.020 +7K4 plan-1 C9 0.020 +7K4 plan-1 F12 0.020 +7K4 plan-1 H35 0.020 +7K4 plan-1 H36 0.020 +7K4 plan-1 H37 0.020 +7K4 plan-1 O7 0.020 +7K4 plan-2 C2 0.020 +7K4 plan-2 C20 0.020 +7K4 plan-2 C21 0.020 +7K4 plan-2 C22 0.020 +7K4 plan-2 C23 0.020 +7K4 plan-2 C24 0.020 +7K4 plan-2 C25 0.020 +7K4 plan-2 H40 0.020 +7K4 plan-2 H41 0.020 +7K4 plan-2 H42 0.020 +7K4 plan-2 H43 0.020 +7K4 plan-2 H44 0.020 +7K4 plan-3 C17 0.020 +7K4 plan-3 C3 0.020 +7K4 plan-3 C5 0.020 +7K4 plan-3 N4 0.020 +7K4 plan-4 C17 0.020 +7K4 plan-4 C19 0.020 +7K4 plan-4 N4 0.020 +7K4 plan-4 O18 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7K4 ring-1 C8 YES +7K4 ring-1 C10 YES +7K4 ring-1 C11 YES +7K4 ring-1 C13 YES +7K4 ring-1 C16 YES +7K4 ring-1 C9 YES +7K4 ring-2 C2 NO +7K4 ring-2 C3 NO +7K4 ring-2 N4 NO +7K4 ring-2 C19 NO +7K4 ring-2 C17 NO +7K4 ring-3 C21 YES +7K4 ring-3 C22 YES +7K4 ring-3 C23 YES +7K4 ring-3 C24 YES +7K4 ring-3 C25 YES +7K4 ring-3 C20 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -7K4 InChI InChI 1.03 InChI=1S/C20H19FN2O2/c1-20(16-5-3-2-4-6-16)12-19(24)23(14-20)9-10-25-17-7-8-18(21)15(11-17)13-22/h2-8,11H,9-10,12,14H2,1H3/t20-/m1/s1 -7K4 InChIKey InChI 1.03 WMVNTKWNIVSPIC-HXUWFJFHSA-N -7K4 SMILES_CANONICAL CACTVS 3.385 C[C@@]1(CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1)c3ccccc3 -7K4 SMILES CACTVS 3.385 C[C]1(CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1)c3ccccc3 -7K4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C[C@]1(CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F)c3ccccc3 -7K4 SMILES "OpenEye OEToolkits" 2.0.6 CC1(CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F)c3ccccc3 +7K4 InChI InChI 1.03 "InChI=1S/C20H19FN2O2/c1-20(16-5-3-2-4-6-16)12-19(24)23(14-20)9-10-25-17-7-8-18(21)15(11-17)13-22/h2-8,11H,9-10,12,14H2,1H3/t20-/m1/s1" +7K4 InChIKey InChI 1.03 WMVNTKWNIVSPIC-HXUWFJFHSA-N +7K4 SMILES_CANONICAL CACTVS 3.385 "C[C@@]1(CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1)c3ccccc3" +7K4 SMILES CACTVS 3.385 "C[C]1(CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1)c3ccccc3" +7K4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@]1(CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F)c3ccccc3" +7K4 SMILES "OpenEye OEToolkits" 2.0.6 "CC1(CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F)c3ccccc3" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7K4 acedrg 243 "dictionary generator" -7K4 acedrg_database 11 "data source" -7K4 rdkit 2017.03.2 "Chemoinformatics tool" -7K4 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7K4 acedrg 326 "dictionary generator" +7K4 acedrg_database 12 "data source" +7K4 rdkit 2023.03.3 "Chemoinformatics tool" +7K4 servalcat 0.4.120 'optimization tool' diff --git a/7/7KA.cif b/7/7KA.cif index eb23e56cd..8b4b45531 100644 --- a/7/7KA.cif +++ b/7/7KA.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,120 +7,171 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -7KA 7KA 4-azanyl-6-[[(1~{S})-1-(4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile NON-POLYMER 44 28 . -# +7KA 7KA "4-azanyl-6-[[(1~{S})-1-(4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile" NON-POLYMER 44 28 . + data_comp_7KA -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7KA N1 N NT 0 38.351 14.399 31.606 -7KA N2 N NRD6 0 37.410 14.109 32.585 -7KA C3 C CR6 0 37.728 14.552 33.814 -7KA N4 N NR6 0 38.946 15.264 34.085 -7KA C5 C CR6 0 39.900 15.552 33.063 -7KA C6 C CR56 0 39.548 15.080 31.777 -7KA C7 C CR15 0 40.188 15.149 30.525 -7KA C8 C CR15 0 39.371 14.508 29.611 -7KA C9 C CR15 0 38.267 14.059 30.269 -7KA O10 O O 0 40.943 16.163 33.292 -7KA C11 C CR6 0 39.248 15.723 35.432 -7KA C12 C CR16 0 39.776 14.848 36.368 -7KA C13 C CR16 0 40.063 15.292 37.653 -7KA C14 C CR16 0 39.823 16.604 38.008 -7KA C15 C CR16 0 39.297 17.476 37.078 -7KA C16 C CR16 0 39.008 17.040 35.791 -7KA C17 C CH1 0 36.710 14.235 34.876 -7KA N19 N NH1 0 35.347 14.655 34.537 -7KA C20 C CR6 0 34.987 15.923 34.226 -7KA N21 N NRD6 0 35.485 16.931 34.966 -7KA C22 C CR16 0 35.110 18.168 34.635 -7KA N23 N NRD6 0 34.290 18.553 33.655 -7KA C24 C CR6 0 33.764 17.585 32.888 -7KA C25 C CR6 0 34.090 16.210 33.140 -7KA C26 C CSP 0 33.532 15.162 32.322 -7KA N27 N NSP 0 33.023 14.329 31.715 -7KA N28 N NH2 0 32.936 17.957 31.897 -7KA C29 C CH3 0 36.703 12.739 35.172 -7KA H1 H H 0 41.020 15.556 30.342 -7KA H2 H H 0 39.548 14.401 28.691 -7KA H3 H H 0 37.549 13.587 29.877 -7KA H4 H H 0 39.941 13.951 36.129 -7KA H5 H H 0 40.422 14.691 38.284 -7KA H6 H H 0 40.019 16.902 38.882 -7KA H7 H H 0 39.131 18.373 37.315 -7KA H8 H H 0 38.648 17.639 35.158 -7KA H9 H H 0 36.950 14.686 35.717 -7KA H10 H H 0 34.716 14.055 34.557 -7KA H11 H H 0 35.471 18.863 35.166 -7KA H12 H H 0 32.210 18.413 32.083 -7KA H13 H H 0 33.123 17.743 31.068 -7KA H14 H H 0 36.376 12.256 34.396 -7KA H15 H H 0 36.124 12.562 35.931 -7KA H16 H H 0 37.606 12.445 35.379 +7KA N1 N1 N NH0 0 38.418 14.047 31.637 +7KA N2 N2 N N20 0 37.455 14.196 32.630 +7KA C3 C1 C CR6 0 37.763 14.710 33.780 +7KA N4 N3 N NH0 0 39.032 15.240 34.085 +7KA C5 C2 C CR6 0 40.046 15.063 33.108 +7KA C6 C3 C CR56 0 39.695 14.446 31.838 +7KA C7 C4 C CR15 0 40.419 14.177 30.685 +7KA C8 C5 C CR15 0 39.550 13.590 29.789 +7KA C9 C6 C CR15 0 38.327 13.518 30.387 +7KA O10 O1 O O 0 41.202 15.480 33.297 +7KA C11 C7 C CR6 0 39.435 15.838 35.361 +7KA C12 C8 C CR16 0 40.432 15.259 36.134 +7KA C13 C9 C CR16 0 40.786 15.804 37.360 +7KA C14 C10 C CR16 0 40.111 16.888 37.860 +7KA C15 C11 C CR16 0 39.088 17.439 37.131 +7KA C16 C12 C CR16 0 38.727 16.898 35.906 +7KA C17 C13 C CH1 0 36.550 14.620 34.706 +7KA N19 N4 N NH1 0 35.276 14.928 34.045 +7KA C20 C14 C CR6 0 34.798 16.153 33.692 +7KA N21 N5 N N20 0 35.581 17.228 33.940 +7KA C22 C15 C CR16 0 35.089 18.408 33.582 +7KA N23 N6 N N20 0 33.928 18.685 33.005 +7KA C24 C16 C CR6 0 33.121 17.639 32.738 +7KA C25 C17 C CR6 0 33.523 16.318 33.070 +7KA C26 C18 C CSP 0 32.668 15.200 32.789 +7KA N27 N7 N NSP 0 31.988 14.310 32.566 +7KA N28 N8 N NH2 0 31.939 17.918 32.152 +7KA C29 C19 C CH3 0 36.514 13.262 35.413 +7KA H1 H1 H H 0 41.333 14.354 30.544 +7KA H2 H2 H H 0 39.763 13.294 28.920 +7KA H3 H3 H H 0 37.550 13.161 30.002 +7KA H4 H4 H H 0 40.911 14.520 35.799 +7KA H5 H5 H H 0 41.490 15.419 37.855 +7KA H6 H6 H H 0 40.349 17.251 38.698 +7KA H7 H7 H H 0 38.619 18.185 37.468 +7KA H8 H8 H H 0 38.032 17.295 35.409 +7KA H9 H9 H H 0 36.643 15.250 35.458 +7KA H10 H10 H H 0 34.782 14.232 33.840 +7KA H11 H11 H H 0 35.643 19.152 33.762 +7KA H12 H12 H H 0 31.734 18.749 31.966 +7KA H13 H13 H H 0 31.363 17.294 31.947 +7KA H14 H14 H H 0 36.333 12.565 34.762 +7KA H15 H15 H H 0 35.815 13.268 36.087 +7KA H16 H16 H H 0 37.372 13.097 35.836 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7KA N1 N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(N[6]C[6]){1|C<4>,1|N<3>,1|O<1>,2|H<1>} +7KA N2 N[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]C){1|H<1>,4|C<3>} +7KA C3 C[6](N[6]C[6a]C[6])(N[6]N[5a,6])(CCHN){1|O<1>,4|C<3>} +7KA N4 N[6](C[6]C[5a,6]O)(C[6a]C[6a]2)(C[6]N[6]C){1|N<3>,2|H<1>,3|C<3>} +7KA C5 C[6](C[5a,6]N[5a,6]C[5a])(N[6]C[6a]C[6])(O){1|C<4>,1|H<1>,1|N<2>,4|C<3>} +7KA C6 C[5a,6](N[5a,6]C[5a]N[6])(C[5a]C[5a]H)(C[6]N[6]O){2|C<3>,2|H<1>} +7KA C7 C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|N<3>,1|O<1>} +7KA C8 C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|N<2>} +7KA C9 C[5a](N[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>} +7KA O10 O(C[6]C[5a,6]N[6]) +7KA C11 C[6a](C[6a]C[6a]H)2(N[6]C[6]2){1|C<4>,1|N<2>,1|O<1>,2|C<3>,2|H<1>} +7KA C12 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +7KA C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +7KA C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +7KA C15 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +7KA C16 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +7KA C17 C(C[6]N[6]2)(NC[6a]H)(CH3)(H) +7KA N19 N(C[6a]C[6a]N[6a])(CC[6]CH)(H) +7KA C20 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NCH){1|H<1>,1|N<2>,1|N<3>} +7KA N21 N[6a](C[6a]C[6a]N)(C[6a]N[6a]H){1|C<2>,1|C<3>} +7KA C22 C[6a](N[6a]C[6a])2(H){1|C<3>,2|N<3>} +7KA N23 N[6a](C[6a]C[6a]N)(C[6a]N[6a]H){1|C<2>,1|C<3>} +7KA C24 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|H<1>,1|N<2>,1|N<3>} +7KA C25 C[6a](C[6a]N[6a]N)2(CN){1|C<3>} +7KA C26 C(C[6a]C[6a]2)(N) +7KA N27 N(CC[6a]) +7KA N28 N(C[6a]C[6a]N[6a])(H)2 +7KA C29 C(CC[6]HN)(H)3 +7KA H1 H(C[5a]C[5a,6]C[5a]) +7KA H2 H(C[5a]C[5a]2) +7KA H3 H(C[5a]N[5a,6]C[5a]) +7KA H4 H(C[6a]C[6a]2) +7KA H5 H(C[6a]C[6a]2) +7KA H6 H(C[6a]C[6a]2) +7KA H7 H(C[6a]C[6a]2) +7KA H8 H(C[6a]C[6a]2) +7KA H9 H(CC[6]CN) +7KA H10 H(NC[6a]C) +7KA H11 H(C[6a]N[6a]2) +7KA H12 H(NC[6a]H) +7KA H13 H(NC[6a]H) +7KA H14 H(CCHH) +7KA H15 H(CCHH) +7KA H16 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7KA C8 C9 DOUBLE y 1.358 0.0109 1.358 0.0109 -7KA C7 C8 SINGLE y 1.379 0.0107 1.379 0.0107 -7KA N1 C9 SINGLE y 1.385 0.0200 1.385 0.0200 -7KA C6 C7 DOUBLE y 1.413 0.0188 1.413 0.0188 -7KA N1 C6 SINGLE y 1.413 0.0200 1.413 0.0200 -7KA N1 N2 SINGLE y 1.389 0.0100 1.389 0.0100 -7KA C5 C6 SINGLE y 1.411 0.0200 1.411 0.0200 -7KA C24 N28 SINGLE n 1.343 0.0100 1.343 0.0100 -7KA C26 N27 TRIPLE n 1.149 0.0200 1.149 0.0200 -7KA N2 C3 DOUBLE y 1.322 0.0200 1.322 0.0200 -7KA C25 C26 SINGLE n 1.440 0.0102 1.440 0.0102 -7KA C24 C25 SINGLE y 1.433 0.0100 1.433 0.0100 -7KA N23 C24 DOUBLE y 1.339 0.0100 1.339 0.0100 -7KA C5 O10 DOUBLE n 1.228 0.0150 1.228 0.0150 -7KA N4 C5 SINGLE y 1.401 0.0173 1.401 0.0173 -7KA C20 C25 DOUBLE y 1.433 0.0100 1.433 0.0100 -7KA C22 N23 SINGLE y 1.329 0.0101 1.329 0.0101 -7KA N21 C22 DOUBLE y 1.329 0.0101 1.329 0.0101 -7KA C20 N21 SINGLE y 1.341 0.0100 1.341 0.0100 -7KA N19 C20 SINGLE n 1.347 0.0155 1.347 0.0155 -7KA C3 N4 SINGLE y 1.384 0.0200 1.384 0.0200 -7KA C3 C17 SINGLE n 1.496 0.0133 1.496 0.0133 -7KA C17 N19 SINGLE n 1.460 0.0143 1.460 0.0143 -7KA N4 C11 SINGLE n 1.452 0.0100 1.452 0.0100 -7KA C17 C29 SINGLE n 1.524 0.0100 1.524 0.0100 -7KA C11 C16 SINGLE y 1.381 0.0102 1.381 0.0102 -7KA C11 C12 DOUBLE y 1.381 0.0102 1.381 0.0102 -7KA C15 C16 DOUBLE y 1.386 0.0100 1.386 0.0100 -7KA C12 C13 SINGLE y 1.386 0.0100 1.386 0.0100 -7KA C14 C15 SINGLE y 1.376 0.0112 1.376 0.0112 -7KA C13 C14 DOUBLE y 1.376 0.0124 1.376 0.0124 -7KA C7 H1 SINGLE n 1.082 0.0130 0.944 0.0107 -7KA C8 H2 SINGLE n 1.082 0.0130 0.943 0.0100 -7KA C9 H3 SINGLE n 1.082 0.0130 0.945 0.0200 -7KA C12 H4 SINGLE n 1.082 0.0130 0.943 0.0125 -7KA C13 H5 SINGLE n 1.082 0.0130 0.943 0.0172 -7KA C14 H6 SINGLE n 1.082 0.0130 0.944 0.0161 -7KA C15 H7 SINGLE n 1.082 0.0130 0.943 0.0172 -7KA C16 H8 SINGLE n 1.082 0.0130 0.943 0.0125 -7KA C17 H9 SINGLE n 1.089 0.0100 0.989 0.0189 -7KA N19 H10 SINGLE n 1.016 0.0100 0.870 0.0200 -7KA C22 H11 SINGLE n 1.082 0.0130 0.946 0.0100 -7KA N28 H12 SINGLE n 1.016 0.0100 0.877 0.0200 -7KA N28 H13 SINGLE n 1.016 0.0100 0.877 0.0200 -7KA C29 H14 SINGLE n 1.089 0.0100 0.971 0.0114 -7KA C29 H15 SINGLE n 1.089 0.0100 0.971 0.0114 -7KA C29 H16 SINGLE n 1.089 0.0100 0.971 0.0114 +7KA C8 C9 DOUBLE y 1.358 0.0200 1.358 0.0200 +7KA C7 C8 SINGLE y 1.379 0.0115 1.379 0.0115 +7KA N1 C9 SINGLE y 1.358 0.0151 1.358 0.0151 +7KA C6 C7 DOUBLE y 1.394 0.0200 1.394 0.0200 +7KA N1 C6 SINGLE y 1.376 0.0200 1.376 0.0200 +7KA N1 N2 SINGLE n 1.390 0.0100 1.390 0.0100 +7KA C5 C6 SINGLE n 1.457 0.0100 1.457 0.0100 +7KA C24 N28 SINGLE n 1.345 0.0100 1.345 0.0100 +7KA C26 N27 TRIPLE n 1.143 0.0104 1.143 0.0104 +7KA N2 C3 DOUBLE n 1.288 0.0100 1.288 0.0100 +7KA C25 C26 SINGLE n 1.433 0.0100 1.433 0.0100 +7KA C24 C25 SINGLE y 1.415 0.0120 1.415 0.0120 +7KA N23 C24 DOUBLE y 1.349 0.0100 1.349 0.0100 +7KA C5 O10 DOUBLE n 1.237 0.0200 1.237 0.0200 +7KA N4 C5 SINGLE n 1.404 0.0111 1.404 0.0111 +7KA C20 C25 DOUBLE y 1.418 0.0136 1.418 0.0136 +7KA C22 N23 SINGLE y 1.328 0.0100 1.328 0.0100 +7KA N21 C22 DOUBLE y 1.328 0.0100 1.328 0.0100 +7KA C20 N21 SINGLE y 1.349 0.0100 1.349 0.0100 +7KA N19 C20 SINGLE n 1.347 0.0136 1.347 0.0136 +7KA C3 N4 SINGLE n 1.391 0.0100 1.391 0.0100 +7KA C3 C17 SINGLE n 1.516 0.0112 1.516 0.0112 +7KA C17 N19 SINGLE n 1.454 0.0136 1.454 0.0136 +7KA N4 C11 SINGLE n 1.452 0.0100 1.452 0.0100 +7KA C17 C29 SINGLE n 1.527 0.0114 1.527 0.0114 +7KA C11 C16 SINGLE y 1.381 0.0114 1.381 0.0114 +7KA C11 C12 DOUBLE y 1.381 0.0114 1.381 0.0114 +7KA C15 C16 DOUBLE y 1.387 0.0100 1.387 0.0100 +7KA C12 C13 SINGLE y 1.387 0.0100 1.387 0.0100 +7KA C14 C15 SINGLE y 1.376 0.0128 1.376 0.0128 +7KA C13 C14 DOUBLE y 1.376 0.0151 1.376 0.0151 +7KA C7 H1 SINGLE n 1.085 0.0150 0.942 0.0113 +7KA C8 H2 SINGLE n 1.085 0.0150 0.942 0.0100 +7KA C9 H3 SINGLE n 1.085 0.0150 0.938 0.0168 +7KA C12 H4 SINGLE n 1.085 0.0150 0.942 0.0127 +7KA C13 H5 SINGLE n 1.085 0.0150 0.943 0.0182 +7KA C14 H6 SINGLE n 1.085 0.0150 0.944 0.0170 +7KA C15 H7 SINGLE n 1.085 0.0150 0.943 0.0182 +7KA C16 H8 SINGLE n 1.085 0.0150 0.942 0.0127 +7KA C17 H9 SINGLE n 1.092 0.0100 0.991 0.0169 +7KA N19 H10 SINGLE n 1.013 0.0120 0.877 0.0200 +7KA C22 H11 SINGLE n 1.085 0.0150 0.945 0.0100 +7KA N28 H12 SINGLE n 1.013 0.0120 0.875 0.0200 +7KA N28 H13 SINGLE n 1.013 0.0120 0.875 0.0200 +7KA C29 H14 SINGLE n 1.092 0.0100 0.971 0.0200 +7KA C29 H15 SINGLE n 1.092 0.0100 0.971 0.0200 +7KA C29 H16 SINGLE n 1.092 0.0100 0.971 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -129,82 +179,83 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7KA C9 N1 C6 107.156 1.50 -7KA C9 N1 N2 124.514 1.50 -7KA C6 N1 N2 128.423 1.50 -7KA N1 N2 C3 115.193 1.50 -7KA N2 C3 N4 123.849 2.48 -7KA N2 C3 C17 117.870 2.43 -7KA N4 C3 C17 118.281 2.52 -7KA C5 N4 C3 122.237 2.15 -7KA C5 N4 C11 118.630 1.65 -7KA C3 N4 C11 119.133 2.09 -7KA C6 C5 O10 123.461 1.50 -7KA C6 C5 N4 114.950 2.30 -7KA O10 C5 N4 121.589 1.50 -7KA C7 C6 N1 108.088 1.50 -7KA C7 C6 C5 131.234 1.50 -7KA N1 C6 C5 120.677 1.50 -7KA C8 C7 C6 107.248 1.50 -7KA C8 C7 H1 126.343 1.50 -7KA C6 C7 H1 126.408 1.50 -7KA C9 C8 C7 107.269 1.50 -7KA C9 C8 H2 126.338 1.50 -7KA C7 C8 H2 126.393 1.50 -7KA C8 C9 N1 109.456 1.70 -7KA C8 C9 H3 125.598 1.50 -7KA N1 C9 H3 124.946 1.50 -7KA N4 C11 C16 120.477 1.50 -7KA N4 C11 C12 120.477 1.50 -7KA C16 C11 C12 119.046 1.78 -7KA C11 C12 C13 119.935 1.50 -7KA C11 C12 H4 119.865 1.50 -7KA C13 C12 H4 120.199 1.50 -7KA C12 C13 C14 120.573 1.50 -7KA C12 C13 H5 119.552 1.50 -7KA C14 C13 H5 119.876 1.50 -7KA C15 C14 C13 119.938 1.50 -7KA C15 C14 H6 120.031 1.50 -7KA C13 C14 H6 120.031 1.50 -7KA C16 C15 C14 120.573 1.50 -7KA C16 C15 H7 119.552 1.50 -7KA C14 C15 H7 119.876 1.50 -7KA C11 C16 C15 119.935 1.50 -7KA C11 C16 H8 119.865 1.50 -7KA C15 C16 H8 120.199 1.50 -7KA C3 C17 N19 113.550 1.91 -7KA C3 C17 C29 111.448 2.41 -7KA C3 C17 H9 109.369 1.50 -7KA N19 C17 C29 108.712 2.04 -7KA N19 C17 H9 108.020 1.50 -7KA C29 C17 H9 107.297 1.50 -7KA C20 N19 C17 124.343 1.50 -7KA C20 N19 H10 117.463 1.50 -7KA C17 N19 H10 118.193 1.76 -7KA C25 C20 N21 120.374 1.50 -7KA C25 C20 N19 120.952 1.50 -7KA N21 C20 N19 118.673 1.87 -7KA C22 N21 C20 116.032 1.50 -7KA N23 C22 N21 127.896 1.50 -7KA N23 C22 H11 116.052 1.50 -7KA N21 C22 H11 116.052 1.50 -7KA C24 N23 C22 116.032 1.50 -7KA N28 C24 C25 121.930 1.50 -7KA N28 C24 N23 117.696 1.55 -7KA C25 C24 N23 120.374 1.50 -7KA C26 C25 C24 120.354 2.02 -7KA C26 C25 C20 120.354 2.02 -7KA C24 C25 C20 119.291 1.50 -7KA N27 C26 C25 177.968 1.50 -7KA C24 N28 H12 119.860 1.50 -7KA C24 N28 H13 119.860 1.50 -7KA H12 N28 H13 120.280 1.85 -7KA C17 C29 H14 109.474 1.50 -7KA C17 C29 H15 109.474 1.50 -7KA C17 C29 H16 109.474 1.50 -7KA H14 C29 H15 109.450 1.50 -7KA H14 C29 H16 109.450 1.50 -7KA H15 C29 H16 109.450 1.50 +7KA C9 N1 C6 108.148 2.73 +7KA C9 N1 N2 129.917 2.19 +7KA C6 N1 N2 121.935 1.94 +7KA N1 N2 C3 117.661 1.50 +7KA N2 C3 N4 121.757 3.00 +7KA N2 C3 C17 118.636 3.00 +7KA N4 C3 C17 119.606 3.00 +7KA C5 N4 C3 120.350 3.00 +7KA C5 N4 C11 118.684 3.00 +7KA C3 N4 C11 120.967 3.00 +7KA C6 C5 O10 121.769 1.50 +7KA C6 C5 N4 118.340 3.00 +7KA O10 C5 N4 119.891 1.50 +7KA C7 C6 N1 108.154 1.50 +7KA C7 C6 C5 131.890 1.50 +7KA N1 C6 C5 119.957 1.50 +7KA C8 C7 C6 107.619 1.50 +7KA C8 C7 H1 126.164 1.50 +7KA C6 C7 H1 126.218 1.50 +7KA C9 C8 C7 107.580 1.50 +7KA C9 C8 H2 126.190 1.50 +7KA C7 C8 H2 126.230 1.50 +7KA C8 C9 N1 108.500 2.19 +7KA C8 C9 H3 125.814 1.50 +7KA N1 C9 H3 125.686 1.50 +7KA N4 C11 C16 120.427 1.50 +7KA N4 C11 C12 120.427 1.50 +7KA C16 C11 C12 119.147 3.00 +7KA C11 C12 C13 119.934 1.50 +7KA C11 C12 H4 119.912 1.50 +7KA C13 C12 H4 120.154 1.50 +7KA C12 C13 C14 120.538 1.50 +7KA C12 C13 H5 119.569 1.50 +7KA C14 C13 H5 119.893 1.50 +7KA C15 C14 C13 119.909 1.50 +7KA C15 C14 H6 120.046 1.50 +7KA C13 C14 H6 120.046 1.50 +7KA C16 C15 C14 120.538 1.50 +7KA C16 C15 H7 119.569 1.50 +7KA C14 C15 H7 119.893 1.50 +7KA C11 C16 C15 119.934 1.50 +7KA C11 C16 H8 119.912 1.50 +7KA C15 C16 H8 120.154 1.50 +7KA C3 C17 N19 113.146 3.00 +7KA C3 C17 C29 111.096 3.00 +7KA C3 C17 H9 109.592 3.00 +7KA N19 C17 C29 109.130 2.92 +7KA N19 C17 H9 107.930 1.50 +7KA C29 C17 H9 107.293 3.00 +7KA C20 N19 C17 124.620 2.96 +7KA C20 N19 H10 117.688 3.00 +7KA C17 N19 H10 117.692 3.00 +7KA C25 C20 N21 120.854 1.50 +7KA C25 C20 N19 121.557 1.50 +7KA N21 C20 N19 117.589 3.00 +7KA C22 N21 C20 114.950 1.50 +7KA N23 C22 N21 128.636 1.50 +7KA N23 C22 H11 115.682 2.55 +7KA N21 C22 H11 115.682 2.55 +7KA C24 N23 C22 116.733 1.50 +7KA N28 C24 C25 121.631 1.50 +7KA N28 C24 N23 117.515 2.17 +7KA C25 C24 N23 120.854 1.50 +7KA C26 C25 C24 121.013 3.00 +7KA C26 C25 C20 121.013 3.00 +7KA C24 C25 C20 117.974 2.02 +7KA N27 C26 C25 180.000 3.00 +7KA C24 N28 H12 119.897 3.00 +7KA C24 N28 H13 119.897 3.00 +7KA H12 N28 H13 120.206 3.00 +7KA C17 C29 H14 109.301 1.50 +7KA C17 C29 H15 109.301 1.50 +7KA C17 C29 H16 109.301 1.50 +7KA H14 C29 H15 109.420 3.00 +7KA H14 C29 H16 109.420 3.00 +7KA H15 C29 H16 109.420 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -215,35 +266,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7KA sp2_sp2_16 C9 N1 N2 C3 180.000 5.0 2 -7KA const_35 C7 C6 N1 C9 0.000 10.0 2 -7KA const_39 C8 C9 N1 C6 0.000 10.0 2 -7KA const_59 N4 C11 C12 C13 180.000 10.0 2 -7KA const_sp2_sp2_3 N4 C11 C16 C15 180.000 5.0 2 -7KA const_17 C11 C12 C13 C14 0.000 10.0 2 -7KA const_13 C12 C13 C14 C15 0.000 10.0 2 -7KA const_sp2_sp2_9 C13 C14 C15 C16 0.000 5.0 2 -7KA const_sp2_sp2_5 C14 C15 C16 C11 0.000 5.0 2 -7KA sp2_sp3_8 C20 N19 C17 C29 120.000 10.0 6 -7KA sp3_sp3_4 N19 C17 C29 H14 60.000 10.0 3 -7KA sp2_sp2_21 C25 C20 N19 C17 180.000 5.0 2 -7KA const_56 N19 C20 N21 C22 180.000 10.0 2 -7KA const_24 N19 C20 C25 C26 0.000 10.0 2 -7KA const_33 N23 C22 N21 C20 0.000 10.0 2 -7KA sp2_sp2_14 C17 C3 N2 N1 180.000 5.0 2 -7KA const_31 N21 C22 N23 C24 0.000 10.0 2 -7KA const_30 N28 C24 N23 C22 180.000 10.0 2 -7KA const_28 N28 C24 C25 C26 0.000 10.0 2 -7KA sp2_sp2_17 C25 C24 N28 H12 180.000 5.0 2 -7KA other_tor_1 N27 C26 C25 C24 90.000 10.0 1 -7KA sp2_sp3_1 N2 C3 C17 N19 150.000 10.0 6 -7KA sp2_sp2_11 C17 C3 N4 C5 180.000 5.0 2 -7KA sp2_sp2_25 C16 C11 N4 C5 180.000 5.0 2 -7KA sp2_sp2_7 O10 C5 N4 C3 180.000 5.0 2 -7KA sp2_sp2_4 O10 C5 C6 C7 0.000 5.0 2 -7KA const_51 N1 C6 C7 C8 0.000 10.0 2 -7KA const_47 C6 C7 C8 C9 0.000 10.0 2 -7KA const_43 C7 C8 C9 N1 0.000 10.0 2 +7KA sp2_sp2_1 C9 N1 N2 C3 180.000 5.0 1 +7KA const_0 C7 C6 N1 C9 0.000 0.0 1 +7KA const_1 C8 C9 N1 C6 0.000 0.0 1 +7KA const_2 N4 C11 C12 C13 180.000 0.0 1 +7KA const_3 N4 C11 C16 C15 180.000 0.0 1 +7KA const_4 C11 C12 C13 C14 0.000 0.0 1 +7KA const_5 C12 C13 C14 C15 0.000 0.0 1 +7KA const_6 C13 C14 C15 C16 0.000 0.0 1 +7KA const_7 C14 C15 C16 C11 0.000 0.0 1 +7KA sp2_sp3_1 C20 N19 C17 C29 120.000 20.0 6 +7KA sp3_sp3_1 N19 C17 C29 H14 60.000 10.0 3 +7KA sp2_sp2_2 C25 C20 N19 C17 180.000 5.0 2 +7KA const_8 N19 C20 N21 C22 180.000 0.0 1 +7KA const_9 N19 C20 C25 C26 0.000 0.0 1 +7KA const_10 N23 C22 N21 C20 0.000 0.0 1 +7KA sp2_sp2_3 C17 C3 N2 N1 180.000 5.0 1 +7KA const_11 N21 C22 N23 C24 0.000 0.0 1 +7KA const_12 N28 C24 N23 C22 180.000 0.0 1 +7KA const_13 N28 C24 C25 C26 0.000 0.0 1 +7KA sp2_sp2_4 C25 C24 N28 H12 180.000 5.0 2 +7KA sp2_sp3_2 N2 C3 C17 N19 150.000 20.0 6 +7KA sp2_sp2_5 C17 C3 N4 C5 180.000 5.0 1 +7KA sp2_sp2_6 C16 C11 N4 C5 180.000 5.0 2 +7KA sp2_sp2_7 O10 C5 N4 C3 180.000 5.0 1 +7KA sp2_sp2_8 O10 C5 C6 C7 0.000 5.0 1 +7KA const_14 N1 C6 C7 C8 0.000 0.0 1 +7KA const_15 C6 C7 C8 C9 0.000 0.0 1 +7KA const_16 C7 C8 C9 N1 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -252,75 +303,114 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -7KA chir_1 C17 N19 C3 C29 positive +7KA chir_1 C17 N19 C3 C29 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -7KA plan-1 C11 0.020 -7KA plan-1 C17 0.020 -7KA plan-1 C3 0.020 -7KA plan-1 C5 0.020 -7KA plan-1 C6 0.020 -7KA plan-1 C7 0.020 -7KA plan-1 C8 0.020 -7KA plan-1 C9 0.020 -7KA plan-1 H1 0.020 -7KA plan-1 H2 0.020 -7KA plan-1 H3 0.020 -7KA plan-1 N1 0.020 -7KA plan-1 N2 0.020 -7KA plan-1 N4 0.020 -7KA plan-1 O10 0.020 -7KA plan-2 C11 0.020 -7KA plan-2 C12 0.020 -7KA plan-2 C13 0.020 -7KA plan-2 C14 0.020 -7KA plan-2 C15 0.020 -7KA plan-2 C16 0.020 -7KA plan-2 H4 0.020 -7KA plan-2 H5 0.020 -7KA plan-2 H6 0.020 -7KA plan-2 H7 0.020 -7KA plan-2 H8 0.020 -7KA plan-2 N4 0.020 -7KA plan-3 C20 0.020 -7KA plan-3 C22 0.020 -7KA plan-3 C24 0.020 -7KA plan-3 C25 0.020 -7KA plan-3 C26 0.020 -7KA plan-3 H11 0.020 -7KA plan-3 N19 0.020 -7KA plan-3 N21 0.020 -7KA plan-3 N23 0.020 -7KA plan-3 N28 0.020 -7KA plan-4 C17 0.020 -7KA plan-4 C20 0.020 -7KA plan-4 H10 0.020 -7KA plan-4 N19 0.020 -7KA plan-5 C24 0.020 -7KA plan-5 H12 0.020 -7KA plan-5 H13 0.020 -7KA plan-5 N28 0.020 +7KA plan-1 C5 0.020 +7KA plan-1 C6 0.020 +7KA plan-1 C7 0.020 +7KA plan-1 C8 0.020 +7KA plan-1 C9 0.020 +7KA plan-1 H1 0.020 +7KA plan-1 H2 0.020 +7KA plan-1 H3 0.020 +7KA plan-1 N1 0.020 +7KA plan-1 N2 0.020 +7KA plan-2 C11 0.020 +7KA plan-2 C12 0.020 +7KA plan-2 C13 0.020 +7KA plan-2 C14 0.020 +7KA plan-2 C15 0.020 +7KA plan-2 C16 0.020 +7KA plan-2 H4 0.020 +7KA plan-2 H5 0.020 +7KA plan-2 H6 0.020 +7KA plan-2 H7 0.020 +7KA plan-2 H8 0.020 +7KA plan-2 N4 0.020 +7KA plan-3 C20 0.020 +7KA plan-3 C22 0.020 +7KA plan-3 C24 0.020 +7KA plan-3 C25 0.020 +7KA plan-3 C26 0.020 +7KA plan-3 H11 0.020 +7KA plan-3 N19 0.020 +7KA plan-3 N21 0.020 +7KA plan-3 N23 0.020 +7KA plan-3 N28 0.020 +7KA plan-4 C17 0.020 +7KA plan-4 C3 0.020 +7KA plan-4 N2 0.020 +7KA plan-4 N4 0.020 +7KA plan-5 C11 0.020 +7KA plan-5 C3 0.020 +7KA plan-5 C5 0.020 +7KA plan-5 N4 0.020 +7KA plan-6 C5 0.020 +7KA plan-6 C6 0.020 +7KA plan-6 N4 0.020 +7KA plan-6 O10 0.020 +7KA plan-7 C17 0.020 +7KA plan-7 C20 0.020 +7KA plan-7 H10 0.020 +7KA plan-7 N19 0.020 +7KA plan-8 C24 0.020 +7KA plan-8 H12 0.020 +7KA plan-8 H13 0.020 +7KA plan-8 N28 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7KA ring-1 N1 NO +7KA ring-1 N2 NO +7KA ring-1 C3 NO +7KA ring-1 N4 NO +7KA ring-1 C5 NO +7KA ring-1 C6 NO +7KA ring-2 N1 YES +7KA ring-2 C6 YES +7KA ring-2 C7 YES +7KA ring-2 C8 YES +7KA ring-2 C9 YES +7KA ring-3 C11 YES +7KA ring-3 C12 YES +7KA ring-3 C13 YES +7KA ring-3 C14 YES +7KA ring-3 C15 YES +7KA ring-3 C16 YES +7KA ring-4 C20 YES +7KA ring-4 N21 YES +7KA ring-4 C22 YES +7KA ring-4 N23 YES +7KA ring-4 C24 YES +7KA ring-4 C25 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -7KA InChI InChI 1.03 InChI=1S/C19H16N8O/c1-12(24-17-14(10-20)16(21)22-11-23-17)18-25-26-9-5-8-15(26)19(28)27(18)13-6-3-2-4-7-13/h2-9,11-12H,1H3,(H3,21,22,23,24)/t12-/m0/s1 -7KA InChIKey InChI 1.03 MDMKWYWCJZMADI-LBPRGKRZSA-N -7KA SMILES_CANONICAL CACTVS 3.385 C[C@H](Nc1ncnc(N)c1C#N)C2=Nn3cccc3C(=O)N2c4ccccc4 -7KA SMILES CACTVS 3.385 C[CH](Nc1ncnc(N)c1C#N)C2=Nn3cccc3C(=O)N2c4ccccc4 -7KA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C[C@@H](C1=Nn2cccc2C(=O)N1c3ccccc3)Nc4c(c(ncn4)N)C#N -7KA SMILES "OpenEye OEToolkits" 2.0.6 CC(C1=Nn2cccc2C(=O)N1c3ccccc3)Nc4c(c(ncn4)N)C#N +7KA InChI InChI 1.03 "InChI=1S/C19H16N8O/c1-12(24-17-14(10-20)16(21)22-11-23-17)18-25-26-9-5-8-15(26)19(28)27(18)13-6-3-2-4-7-13/h2-9,11-12H,1H3,(H3,21,22,23,24)/t12-/m0/s1" +7KA InChIKey InChI 1.03 MDMKWYWCJZMADI-LBPRGKRZSA-N +7KA SMILES_CANONICAL CACTVS 3.385 "C[C@H](Nc1ncnc(N)c1C#N)C2=Nn3cccc3C(=O)N2c4ccccc4" +7KA SMILES CACTVS 3.385 "C[CH](Nc1ncnc(N)c1C#N)C2=Nn3cccc3C(=O)N2c4ccccc4" +7KA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](C1=Nn2cccc2C(=O)N1c3ccccc3)Nc4c(c(ncn4)N)C#N" +7KA SMILES "OpenEye OEToolkits" 2.0.6 "CC(C1=Nn2cccc2C(=O)N1c3ccccc3)Nc4c(c(ncn4)N)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7KA acedrg 243 "dictionary generator" -7KA acedrg_database 11 "data source" -7KA rdkit 2017.03.2 "Chemoinformatics tool" -7KA refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7KA acedrg 326 "dictionary generator" +7KA acedrg_database 12 "data source" +7KA rdkit 2023.03.3 "Chemoinformatics tool" +7KA servalcat 0.4.120 'optimization tool' diff --git a/7/7LK.cif b/7/7LK.cif index 38138ee9a..e7f2dad35 100644 --- a/7/7LK.cif +++ b/7/7LK.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,118 +7,168 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -7LK 7LK 1-methyl-2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile NON-POLYMER 43 24 . -# +7LK 7LK "1-methyl-2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile" NON-POLYMER 43 24 . + data_comp_7LK -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7LK CAA C CR16 0 26.140 47.725 3.545 -7LK CAB C CR16 0 26.244 49.116 3.707 -7LK CAD C CR6 0 26.103 47.191 2.257 -7LK CAF C CR5 0 26.263 49.194 -0.791 -7LK CAG C CR15 0 26.165 47.948 -0.240 -7LK CAH C CR56 0 26.171 48.071 1.165 -7LK CAI C CR56 0 26.275 49.456 1.444 -7LK CAJ C CSP 0 25.996 45.766 2.084 -7LK CAL C CR6 0 26.290 49.552 -2.215 -7LK CAM C CR16 0 27.358 50.269 -2.758 -7LK CAN C CR16 0 27.384 50.602 -4.103 -7LK CAO C CR6 0 26.334 50.210 -4.955 -7LK CAP C CR16 0 25.263 49.481 -4.407 -7LK CAQ C CR16 0 25.250 49.158 -3.059 -7LK CAS C CH2 0 26.381 51.918 -6.783 -7LK CAT C CH2 0 25.258 52.151 -7.777 -7LK CAV C CH2 0 25.219 49.812 -8.342 -7LK CAW C CH2 0 26.345 49.530 -7.364 -7LK CAX C CH3 0 26.440 51.599 0.102 -7LK NAC N NRD6 0 26.313 49.984 2.683 -7LK NAE N NT 0 26.328 50.142 0.243 -7LK NAK N NSP 0 25.825 44.635 1.960 -7LK NAR N NR6 0 26.354 50.534 -6.291 -7LK NAU N NT1 0 25.310 51.174 -8.865 -7LK H1 H H 0 26.095 47.149 4.289 -7LK H2 H H 0 26.269 49.466 4.582 -7LK H3 H H 0 26.106 47.147 -0.730 -7LK H4 H H 0 28.070 50.541 -2.194 -7LK H5 H H 0 28.109 51.090 -4.450 -7LK H6 H H 0 24.552 49.211 -4.959 -7LK H7 H H 0 24.523 48.666 -2.702 -7LK H8 H H 0 27.250 52.095 -7.220 -7LK H9 H H 0 26.286 52.545 -6.024 -7LK H10 H H 0 24.390 52.080 -7.314 -7LK H11 H H 0 25.332 53.061 -8.150 -7LK H12 H H 0 24.352 49.691 -7.888 -7LK H13 H H 0 25.264 49.170 -9.089 -7LK H14 H H 0 27.210 49.552 -7.842 -7LK H15 H H 0 26.230 48.628 -6.978 -7LK H16 H H 0 26.178 52.029 0.928 -7LK H17 H H 0 25.861 51.900 -0.612 -7LK H18 H H 0 27.356 51.833 -0.106 -7LK H19 H H 0 24.638 51.323 -9.434 +7LK CAA C1 C CR16 0 26.033 47.625 3.495 +7LK CAB C2 C CR16 0 26.203 48.992 3.732 +7LK CAD C3 C CR6 0 25.975 47.166 2.203 +7LK CAF C4 C CR5 0 26.289 49.305 -0.724 +7LK CAG C5 C CR15 0 26.075 48.045 -0.228 +7LK CAH C6 C CR56 0 26.091 48.101 1.166 +7LK CAI C7 C CR56 0 26.257 49.450 1.514 +7LK CAJ C8 C CSP 0 25.800 45.767 1.926 +7LK CAL C9 C CR6 0 26.286 49.668 -2.157 +7LK CAM C10 C CR16 0 27.240 50.513 -2.722 +7LK CAN C11 C CR16 0 27.253 50.792 -4.077 +7LK CAO C12 C CR6 0 26.313 50.215 -4.957 +7LK CAP C13 C CR16 0 25.422 49.279 -4.390 +7LK CAQ C14 C CR16 0 25.425 49.011 -3.033 +7LK CAS C15 C CH2 0 26.587 51.825 -6.949 +7LK CAT C16 C CH2 0 25.405 52.266 -7.792 +7LK CAV C17 C CH2 0 24.859 49.894 -8.254 +7LK CAW C18 C CH2 0 26.061 49.469 -7.434 +7LK CAX C19 C CH3 0 26.519 51.630 0.342 +7LK NAC N1 N N20 0 26.312 49.908 2.760 +7LK NAE N2 N NH0 0 26.349 50.191 0.357 +7LK NAK N3 N NSP 0 25.660 44.654 1.706 +7LK NAR N4 N NH0 0 26.359 50.475 -6.396 +7LK NAU N5 N N31 0 25.065 51.251 -8.823 +7LK H1 H1 H H 0 25.958 47.013 4.209 +7LK H2 H2 H H 0 26.242 49.290 4.625 +7LK H3 H3 H H 0 25.999 47.259 -0.746 +7LK H4 H4 H H 0 27.865 50.943 -2.164 +7LK H5 H5 H H 0 27.885 51.401 -4.407 +7LK H6 H6 H H 0 24.781 48.861 -4.932 +7LK H7 H7 H H 0 24.777 48.418 -2.685 +7LK H8 H8 H H 0 26.717 52.468 -6.224 +7LK H9 H9 H H 0 27.399 51.825 -7.500 +7LK H10 H10 H H 0 24.630 52.417 -7.216 +7LK H11 H11 H H 0 25.618 53.110 -8.235 +7LK H12 H12 H H 0 24.720 49.259 -8.984 +7LK H13 H13 H H 0 24.059 49.891 -7.693 +7LK H14 H14 H H 0 26.837 49.366 -8.025 +7LK H15 H15 H H 0 25.883 48.600 -7.023 +7LK H16 H16 H H 0 26.113 52.017 1.132 +7LK H17 H17 H H 0 26.090 51.999 -0.443 +7LK H18 H18 H H 0 27.464 51.842 0.326 +7LK H19 H19 H H 0 24.351 51.507 -9.297 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7LK CAA C[6a](C[6a]C[5a,6a]C)(C[6a]N[6a]H)(H){2|C<3>} +7LK CAB C[6a](N[6a]C[5a,6a])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|N<3>} +7LK CAD C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(CN){1|C<3>,1|N<2>,1|N<3>,2|H<1>} +7LK CAF C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>} +7LK CAG C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|C<2>,1|C<4>,1|N<2>,3|C<3>} +7LK CAH C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|C<4>,1|H<1>,2|C<3>} +7LK CAI C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<2>,2|C<3>,2|H<1>} +7LK CAJ C(C[6a]C[5a,6a]C[6a])(N) +7LK CAL C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|C<4>,3|C<3>,3|H<1>} +7LK CAM C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<3>} +7LK CAN C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|C<4>} +7LK CAO C[6a](C[6a]C[6a]H)2(N[6]C[6]2){1|C<3>,2|C<4>,6|H<1>} +7LK CAP C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|C<4>} +7LK CAQ C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<3>} +7LK CAS C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<4>,2|C<3>,3|H<1>} +7LK CAT C[6](C[6]N[6]HH)(N[6]C[6]H)(H)2{1|C<3>,1|C<4>,2|H<1>} +7LK CAV C[6](C[6]N[6]HH)(N[6]C[6]H)(H)2{1|C<3>,1|C<4>,2|H<1>} +7LK CAW C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<4>,2|C<3>,3|H<1>} +7LK CAX C(N[5a]C[5a,6a]C[5a])(H)3 +7LK NAC N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>} +7LK NAE N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(CH3){1|H<1>,4|C<3>} +7LK NAK N(CC[6a]) +7LK NAR N[6](C[6a]C[6a]2)(C[6]C[6]HH)2{1|N<3>,2|C<3>,6|H<1>} +7LK NAU N[6](C[6]C[6]HH)2(H){1|N<3>,4|H<1>} +7LK H1 H(C[6a]C[6a]2) +7LK H2 H(C[6a]C[6a]N[6a]) +7LK H3 H(C[5a]C[5a,6a]C[5a]) +7LK H4 H(C[6a]C[6a]2) +7LK H5 H(C[6a]C[6a]2) +7LK H6 H(C[6a]C[6a]2) +7LK H7 H(C[6a]C[6a]2) +7LK H8 H(C[6]C[6]N[6]H) +7LK H9 H(C[6]C[6]N[6]H) +7LK H10 H(C[6]C[6]N[6]H) +7LK H11 H(C[6]C[6]N[6]H) +7LK H12 H(C[6]C[6]N[6]H) +7LK H13 H(C[6]C[6]N[6]H) +7LK H14 H(C[6]C[6]N[6]H) +7LK H15 H(C[6]C[6]N[6]H) +7LK H16 H(CN[5a]HH) +7LK H17 H(CN[5a]HH) +7LK H18 H(CN[5a]HH) +7LK H19 H(N[6]C[6]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7LK CAV NAU SINGLE n 1.460 0.0112 1.460 0.0112 -7LK CAT NAU SINGLE n 1.460 0.0112 1.460 0.0112 -7LK CAV CAW SINGLE n 1.516 0.0100 1.516 0.0100 -7LK CAS CAT SINGLE n 1.516 0.0100 1.516 0.0100 -7LK CAW NAR SINGLE n 1.467 0.0100 1.467 0.0100 -7LK CAS NAR SINGLE n 1.467 0.0100 1.467 0.0100 -7LK CAO NAR SINGLE n 1.370 0.0200 1.370 0.0200 -7LK CAO CAP DOUBLE y 1.404 0.0121 1.404 0.0121 -7LK CAN CAO SINGLE y 1.404 0.0121 1.404 0.0121 -7LK CAP CAQ SINGLE y 1.383 0.0100 1.383 0.0100 -7LK CAM CAN DOUBLE y 1.383 0.0100 1.383 0.0100 -7LK CAL CAQ DOUBLE y 1.392 0.0100 1.392 0.0100 -7LK CAL CAM SINGLE y 1.392 0.0100 1.392 0.0100 -7LK CAF CAL SINGLE n 1.467 0.0100 1.467 0.0100 -7LK CAF CAG DOUBLE y 1.366 0.0103 1.366 0.0103 -7LK CAF NAE SINGLE y 1.394 0.0176 1.394 0.0176 -7LK CAG CAH SINGLE y 1.414 0.0200 1.414 0.0200 -7LK CAX NAE SINGLE n 1.465 0.0112 1.465 0.0112 -7LK CAI NAE SINGLE y 1.380 0.0158 1.380 0.0158 -7LK CAH CAI DOUBLE y 1.413 0.0132 1.413 0.0132 -7LK CAD CAH SINGLE y 1.400 0.0159 1.400 0.0159 -7LK CAI NAC SINGLE y 1.342 0.0100 1.342 0.0100 -7LK CAJ NAK TRIPLE n 1.149 0.0200 1.149 0.0200 -7LK CAD CAJ SINGLE n 1.439 0.0100 1.439 0.0100 -7LK CAA CAD DOUBLE y 1.391 0.0136 1.391 0.0136 -7LK CAB NAC DOUBLE y 1.339 0.0100 1.339 0.0100 -7LK CAA CAB SINGLE y 1.395 0.0149 1.395 0.0149 -7LK CAA H1 SINGLE n 1.082 0.0130 0.942 0.0168 -7LK CAB H2 SINGLE n 1.082 0.0130 0.942 0.0183 -7LK CAG H3 SINGLE n 1.082 0.0130 0.941 0.0120 -7LK CAM H4 SINGLE n 1.082 0.0130 0.948 0.0100 -7LK CAN H5 SINGLE n 1.082 0.0130 0.940 0.0180 -7LK CAP H6 SINGLE n 1.082 0.0130 0.940 0.0180 -7LK CAQ H7 SINGLE n 1.082 0.0130 0.948 0.0100 -7LK CAS H8 SINGLE n 1.089 0.0100 0.988 0.0200 -7LK CAS H9 SINGLE n 1.089 0.0100 0.988 0.0200 -7LK CAT H10 SINGLE n 1.089 0.0100 0.986 0.0200 -7LK CAT H11 SINGLE n 1.089 0.0100 0.986 0.0200 -7LK CAV H12 SINGLE n 1.089 0.0100 0.986 0.0200 -7LK CAV H13 SINGLE n 1.089 0.0100 0.986 0.0200 -7LK CAW H14 SINGLE n 1.089 0.0100 0.988 0.0200 -7LK CAW H15 SINGLE n 1.089 0.0100 0.988 0.0200 -7LK CAX H16 SINGLE n 1.089 0.0100 0.968 0.0155 -7LK CAX H17 SINGLE n 1.089 0.0100 0.968 0.0155 -7LK CAX H18 SINGLE n 1.089 0.0100 0.968 0.0155 -7LK NAU H19 SINGLE n 1.036 0.0160 0.893 0.0200 +7LK CAV NAU SINGLE n 1.468 0.0169 1.468 0.0169 +7LK CAT NAU SINGLE n 1.468 0.0169 1.468 0.0169 +7LK CAV CAW SINGLE n 1.512 0.0108 1.512 0.0108 +7LK CAS CAT SINGLE n 1.512 0.0108 1.512 0.0108 +7LK CAW NAR SINGLE n 1.464 0.0104 1.464 0.0104 +7LK CAS NAR SINGLE n 1.464 0.0104 1.464 0.0104 +7LK CAO NAR SINGLE n 1.402 0.0200 1.402 0.0200 +7LK CAO CAP DOUBLE y 1.403 0.0124 1.403 0.0124 +7LK CAN CAO SINGLE y 1.403 0.0124 1.403 0.0124 +7LK CAP CAQ SINGLE y 1.383 0.0160 1.383 0.0160 +7LK CAM CAN DOUBLE y 1.383 0.0160 1.383 0.0160 +7LK CAL CAQ DOUBLE y 1.392 0.0100 1.392 0.0100 +7LK CAL CAM SINGLE y 1.392 0.0100 1.392 0.0100 +7LK CAF CAL SINGLE n 1.469 0.0100 1.469 0.0100 +7LK CAF CAG DOUBLE y 1.367 0.0100 1.367 0.0100 +7LK CAF NAE SINGLE y 1.388 0.0100 1.388 0.0100 +7LK CAG CAH SINGLE y 1.410 0.0200 1.410 0.0200 +7LK CAX NAE SINGLE n 1.445 0.0100 1.445 0.0100 +7LK CAI NAE SINGLE y 1.374 0.0100 1.374 0.0100 +7LK CAH CAI DOUBLE y 1.408 0.0103 1.408 0.0103 +7LK CAD CAH SINGLE y 1.403 0.0130 1.403 0.0130 +7LK CAI NAC SINGLE y 1.328 0.0100 1.328 0.0100 +7LK CAJ NAK TRIPLE n 1.143 0.0100 1.143 0.0100 +7LK CAD CAJ SINGLE n 1.437 0.0100 1.437 0.0100 +7LK CAA CAD DOUBLE y 1.373 0.0103 1.373 0.0103 +7LK CAB NAC DOUBLE y 1.339 0.0100 1.339 0.0100 +7LK CAA CAB SINGLE y 1.397 0.0135 1.397 0.0135 +7LK CAA H1 SINGLE n 1.085 0.0150 0.943 0.0169 +7LK CAB H2 SINGLE n 1.085 0.0150 0.942 0.0164 +7LK CAG H3 SINGLE n 1.085 0.0150 0.944 0.0158 +7LK CAM H4 SINGLE n 1.085 0.0150 0.945 0.0200 +7LK CAN H5 SINGLE n 1.085 0.0150 0.938 0.0100 +7LK CAP H6 SINGLE n 1.085 0.0150 0.938 0.0100 +7LK CAQ H7 SINGLE n 1.085 0.0150 0.945 0.0200 +7LK CAS H8 SINGLE n 1.092 0.0100 0.979 0.0176 +7LK CAS H9 SINGLE n 1.092 0.0100 0.979 0.0176 +7LK CAT H10 SINGLE n 1.092 0.0100 0.977 0.0100 +7LK CAT H11 SINGLE n 1.092 0.0100 0.977 0.0100 +7LK CAV H12 SINGLE n 1.092 0.0100 0.977 0.0100 +7LK CAV H13 SINGLE n 1.092 0.0100 0.977 0.0100 +7LK CAW H14 SINGLE n 1.092 0.0100 0.979 0.0176 +7LK CAW H15 SINGLE n 1.092 0.0100 0.979 0.0176 +7LK CAX H16 SINGLE n 1.092 0.0100 0.969 0.0168 +7LK CAX H17 SINGLE n 1.092 0.0100 0.969 0.0168 +7LK CAX H18 SINGLE n 1.092 0.0100 0.969 0.0168 +7LK NAU H19 SINGLE n 1.018 0.0520 0.894 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -127,86 +176,87 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7LK CAD CAA CAB 119.363 1.50 -7LK CAD CAA H1 119.464 1.50 -7LK CAB CAA H1 121.173 1.50 -7LK NAC CAB CAA 123.212 1.50 -7LK NAC CAB H2 118.073 1.50 -7LK CAA CAB H2 118.715 1.50 -7LK CAH CAD CAJ 121.627 2.65 -7LK CAH CAD CAA 119.056 1.50 -7LK CAJ CAD CAA 119.317 1.50 -7LK CAL CAF CAG 128.649 1.50 -7LK CAL CAF NAE 122.480 1.50 -7LK CAG CAF NAE 108.870 1.50 -7LK CAF CAG CAH 108.651 1.50 -7LK CAF CAG H3 124.934 1.50 -7LK CAH CAG H3 126.415 1.50 -7LK CAG CAH CAI 106.335 1.50 -7LK CAG CAH CAD 135.315 3.00 -7LK CAI CAH CAD 118.350 1.59 -7LK NAE CAI CAH 108.496 1.69 -7LK NAE CAI NAC 126.687 1.56 -7LK CAH CAI NAC 124.817 1.50 -7LK NAK CAJ CAD 177.968 1.50 -7LK CAQ CAL CAM 118.358 1.50 -7LK CAQ CAL CAF 120.821 1.68 -7LK CAM CAL CAF 120.821 1.68 -7LK CAN CAM CAL 120.742 1.50 -7LK CAN CAM H4 119.765 1.50 -7LK CAL CAM H4 119.492 1.50 -7LK CAO CAN CAM 120.586 1.50 -7LK CAO CAN H5 119.681 1.50 -7LK CAM CAN H5 119.733 1.50 -7LK NAR CAO CAP 120.507 1.52 -7LK NAR CAO CAN 120.507 1.52 -7LK CAP CAO CAN 118.985 1.78 -7LK CAO CAP CAQ 120.586 1.50 -7LK CAO CAP H6 119.681 1.50 -7LK CAQ CAP H6 119.733 1.50 -7LK CAP CAQ CAL 120.742 1.50 -7LK CAP CAQ H7 119.765 1.50 -7LK CAL CAQ H7 119.492 1.50 -7LK CAT CAS NAR 110.454 1.50 -7LK CAT CAS H8 109.625 1.50 -7LK CAT CAS H9 109.625 1.50 -7LK NAR CAS H8 109.542 1.50 -7LK NAR CAS H9 109.542 1.50 -7LK H8 CAS H9 108.196 1.50 -7LK NAU CAT CAS 110.811 1.78 -7LK NAU CAT H10 109.479 1.50 -7LK NAU CAT H11 109.479 1.50 -7LK CAS CAT H10 109.527 1.50 -7LK CAS CAT H11 109.527 1.50 -7LK H10 CAT H11 108.060 1.50 -7LK NAU CAV CAW 110.811 1.78 -7LK NAU CAV H12 109.479 1.50 -7LK NAU CAV H13 109.479 1.50 -7LK CAW CAV H12 109.527 1.50 -7LK CAW CAV H13 109.527 1.50 -7LK H12 CAV H13 108.060 1.50 -7LK CAV CAW NAR 110.454 1.50 -7LK CAV CAW H14 109.625 1.50 -7LK CAV CAW H15 109.625 1.50 -7LK NAR CAW H14 109.542 1.50 -7LK NAR CAW H15 109.542 1.50 -7LK H14 CAW H15 108.196 1.50 -7LK NAE CAX H16 109.468 1.50 -7LK NAE CAX H17 109.468 1.50 -7LK NAE CAX H18 109.468 1.50 -7LK H16 CAX H17 109.427 1.50 -7LK H16 CAX H18 109.427 1.50 -7LK H17 CAX H18 109.427 1.50 -7LK CAI NAC CAB 115.201 1.50 -7LK CAF NAE CAX 124.835 2.75 -7LK CAF NAE CAI 107.594 1.50 -7LK CAX NAE CAI 124.908 2.72 -7LK CAW NAR CAS 113.487 2.47 -7LK CAW NAR CAO 123.256 1.50 -7LK CAS NAR CAO 123.256 1.50 -7LK CAV NAU CAT 110.165 1.50 -7LK CAV NAU H19 109.673 3.00 -7LK CAT NAU H19 109.673 3.00 +7LK CAD CAA CAB 119.348 1.50 +7LK CAD CAA H1 119.589 1.50 +7LK CAB CAA H1 121.062 1.50 +7LK NAC CAB CAA 123.150 1.50 +7LK NAC CAB H2 118.185 1.50 +7LK CAA CAB H2 118.665 1.50 +7LK CAH CAD CAJ 120.740 3.00 +7LK CAH CAD CAA 118.897 2.13 +7LK CAJ CAD CAA 120.363 3.00 +7LK CAL CAF CAG 128.885 2.16 +7LK CAL CAF NAE 122.367 2.78 +7LK CAG CAF NAE 108.748 1.50 +7LK CAF CAG CAH 108.312 1.50 +7LK CAF CAG H3 125.565 1.50 +7LK CAH CAG H3 126.123 1.50 +7LK CAG CAH CAI 107.025 1.50 +7LK CAG CAH CAD 134.440 2.79 +7LK CAI CAH CAD 118.535 3.00 +7LK NAE CAI CAH 108.323 1.50 +7LK NAE CAI NAC 126.803 1.50 +7LK CAH CAI NAC 124.874 1.50 +7LK NAK CAJ CAD 180.000 3.00 +7LK CAQ CAL CAM 118.499 1.50 +7LK CAQ CAL CAF 120.751 2.80 +7LK CAM CAL CAF 120.751 2.80 +7LK CAN CAM CAL 120.900 1.50 +7LK CAN CAM H4 119.558 1.50 +7LK CAL CAM H4 119.542 1.50 +7LK CAO CAN CAM 120.224 1.53 +7LK CAO CAN H5 119.866 1.50 +7LK CAM CAN H5 119.910 1.50 +7LK NAR CAO CAP 120.373 1.83 +7LK NAR CAO CAN 120.373 1.83 +7LK CAP CAO CAN 119.255 3.00 +7LK CAO CAP CAQ 120.224 1.53 +7LK CAO CAP H6 119.866 1.50 +7LK CAQ CAP H6 119.910 1.50 +7LK CAP CAQ CAL 120.900 1.50 +7LK CAP CAQ H7 119.558 1.50 +7LK CAL CAQ H7 119.542 1.50 +7LK CAT CAS NAR 110.294 1.50 +7LK CAT CAS H8 109.548 1.50 +7LK CAT CAS H9 109.548 1.50 +7LK NAR CAS H8 109.592 1.50 +7LK NAR CAS H9 109.592 1.50 +7LK H8 CAS H9 108.159 1.50 +7LK NAU CAT CAS 110.377 1.77 +7LK NAU CAT H10 109.220 1.87 +7LK NAU CAT H11 109.220 1.87 +7LK CAS CAT H10 109.597 1.50 +7LK CAS CAT H11 109.597 1.50 +7LK H10 CAT H11 108.302 2.66 +7LK NAU CAV CAW 110.377 1.77 +7LK NAU CAV H12 109.220 1.87 +7LK NAU CAV H13 109.220 1.87 +7LK CAW CAV H12 109.597 1.50 +7LK CAW CAV H13 109.597 1.50 +7LK H12 CAV H13 108.302 2.66 +7LK CAV CAW NAR 110.294 1.50 +7LK CAV CAW H14 109.548 1.50 +7LK CAV CAW H15 109.548 1.50 +7LK NAR CAW H14 109.592 1.50 +7LK NAR CAW H15 109.592 1.50 +7LK H14 CAW H15 108.159 1.50 +7LK NAE CAX H16 109.369 1.50 +7LK NAE CAX H17 109.369 1.50 +7LK NAE CAX H18 109.369 1.50 +7LK H16 CAX H17 109.437 2.37 +7LK H16 CAX H18 109.437 2.37 +7LK H17 CAX H18 109.437 2.37 +7LK CAI NAC CAB 115.196 1.50 +7LK CAF NAE CAX 126.945 2.12 +7LK CAF NAE CAI 107.592 1.50 +7LK CAX NAE CAI 125.463 1.50 +7LK CAW NAR CAS 115.499 2.00 +7LK CAW NAR CAO 122.251 3.00 +7LK CAS NAR CAO 122.251 3.00 +7LK CAV NAU CAT 110.554 1.50 +7LK CAV NAU H19 110.896 3.00 +7LK CAT NAU H19 110.896 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -217,32 +267,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7LK const_57 CAD CAA CAB NAC 0.000 10.0 2 -7LK const_sp2_sp2_2 CAB CAA CAD CAJ 180.000 5.0 2 -7LK const_42 CAM CAN CAO NAR 180.000 10.0 2 -7LK const_39 NAR CAO CAP CAQ 180.000 10.0 2 -7LK sp2_sp2_1 CAP CAO NAR CAW 180.000 5.0 2 -7LK const_33 CAO CAP CAQ CAL 0.000 10.0 2 -7LK sp3_sp3_1 NAR CAS CAT NAU 60.000 10.0 3 -7LK sp2_sp3_7 CAW NAR CAS CAT 0.000 10.0 6 -7LK sp3_sp3_10 CAS CAT NAU CAV -60.000 10.0 3 -7LK sp3_sp3_22 NAU CAV CAW NAR -60.000 10.0 3 -7LK sp3_sp3_16 CAW CAV NAU CAT 60.000 10.0 3 -7LK sp2_sp3_1 CAS NAR CAW CAV 0.000 10.0 6 -7LK sp2_sp3_13 CAF NAE CAX H16 150.000 10.0 6 -7LK const_15 CAA CAB NAC CAI 0.000 10.0 2 -7LK const_sp2_sp2_8 CAJ CAD CAH CAG 0.000 5.0 2 -7LK other_tor_1 NAK CAJ CAD CAH 90.000 10.0 1 -7LK const_56 CAL CAF NAE CAX 0.000 10.0 2 -7LK const_19 CAL CAF CAG CAH 180.000 10.0 2 -7LK sp2_sp2_5 CAG CAF CAL CAQ 180.000 5.0 2 -7LK const_21 CAF CAG CAH CAI 0.000 10.0 2 -7LK const_sp2_sp2_9 CAG CAH CAI NAE 0.000 5.0 2 -7LK const_14 NAE CAI NAC CAB 180.000 10.0 2 -7LK const_26 CAH CAI NAE CAX 180.000 10.0 2 -7LK const_29 CAM CAL CAQ CAP 0.000 10.0 2 -7LK const_49 CAQ CAL CAM CAN 0.000 10.0 2 -7LK const_45 CAL CAM CAN CAO 0.000 10.0 2 +7LK const_0 CAD CAA CAB NAC 0.000 0.0 1 +7LK const_1 CAB CAA CAD CAJ 180.000 0.0 1 +7LK const_2 CAM CAN CAO NAR 180.000 0.0 1 +7LK const_3 NAR CAO CAP CAQ 180.000 0.0 1 +7LK sp2_sp2_1 CAP CAO NAR CAW 180.000 5.0 2 +7LK const_4 CAO CAP CAQ CAL 0.000 0.0 1 +7LK sp3_sp3_1 NAR CAS CAT NAU 60.000 10.0 3 +7LK sp2_sp3_1 CAW NAR CAS CAT 0.000 20.0 6 +7LK sp3_sp3_2 CAS CAT NAU CAV -60.000 10.0 3 +7LK sp3_sp3_3 NAU CAV CAW NAR -60.000 10.0 3 +7LK sp3_sp3_4 CAW CAV NAU CAT 60.000 10.0 3 +7LK sp2_sp3_2 CAS NAR CAW CAV 0.000 20.0 6 +7LK sp2_sp3_3 CAF NAE CAX H16 150.000 20.0 6 +7LK const_5 CAA CAB NAC CAI 0.000 0.0 1 +7LK const_6 CAJ CAD CAH CAG 0.000 0.0 1 +7LK const_7 CAL CAF NAE CAX 0.000 0.0 1 +7LK const_8 CAL CAF CAG CAH 180.000 0.0 1 +7LK sp2_sp2_2 CAG CAF CAL CAQ 180.000 5.0 2 +7LK const_9 CAF CAG CAH CAI 0.000 0.0 1 +7LK const_10 CAG CAH CAI NAE 0.000 0.0 1 +7LK const_11 NAE CAI NAC CAB 180.000 0.0 1 +7LK const_12 CAH CAI NAE CAX 180.000 0.0 1 +7LK const_13 CAM CAL CAQ CAP 0.000 0.0 1 +7LK const_14 CAQ CAL CAM CAN 0.000 0.0 1 +7LK const_15 CAL CAM CAN CAO 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -251,62 +301,100 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -7LK chir_1 NAU CAV CAT H19 both +7LK chir_1 NAU CAV CAT H19 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -7LK plan-1 CAA 0.020 -7LK plan-1 CAB 0.020 -7LK plan-1 CAD 0.020 -7LK plan-1 CAF 0.020 -7LK plan-1 CAG 0.020 -7LK plan-1 CAH 0.020 -7LK plan-1 CAI 0.020 -7LK plan-1 CAJ 0.020 -7LK plan-1 CAL 0.020 -7LK plan-1 CAX 0.020 -7LK plan-1 H1 0.020 -7LK plan-1 H2 0.020 -7LK plan-1 H3 0.020 -7LK plan-1 NAC 0.020 -7LK plan-1 NAE 0.020 -7LK plan-2 CAF 0.020 -7LK plan-2 CAL 0.020 -7LK plan-2 CAM 0.020 -7LK plan-2 CAN 0.020 -7LK plan-2 CAO 0.020 -7LK plan-2 CAP 0.020 -7LK plan-2 CAQ 0.020 -7LK plan-2 H4 0.020 -7LK plan-2 H5 0.020 -7LK plan-2 H6 0.020 -7LK plan-2 H7 0.020 -7LK plan-2 NAR 0.020 -7LK plan-3 CAO 0.020 -7LK plan-3 CAS 0.020 -7LK plan-3 CAW 0.020 -7LK plan-3 NAR 0.020 +7LK plan-1 CAA 0.020 +7LK plan-1 CAB 0.020 +7LK plan-1 CAD 0.020 +7LK plan-1 CAG 0.020 +7LK plan-1 CAH 0.020 +7LK plan-1 CAI 0.020 +7LK plan-1 CAJ 0.020 +7LK plan-1 H1 0.020 +7LK plan-1 H2 0.020 +7LK plan-1 NAC 0.020 +7LK plan-1 NAE 0.020 +7LK plan-2 CAF 0.020 +7LK plan-2 CAL 0.020 +7LK plan-2 CAM 0.020 +7LK plan-2 CAN 0.020 +7LK plan-2 CAO 0.020 +7LK plan-2 CAP 0.020 +7LK plan-2 CAQ 0.020 +7LK plan-2 H4 0.020 +7LK plan-2 H5 0.020 +7LK plan-2 H6 0.020 +7LK plan-2 H7 0.020 +7LK plan-2 NAR 0.020 +7LK plan-3 CAD 0.020 +7LK plan-3 CAF 0.020 +7LK plan-3 CAG 0.020 +7LK plan-3 CAH 0.020 +7LK plan-3 CAI 0.020 +7LK plan-3 CAL 0.020 +7LK plan-3 CAX 0.020 +7LK plan-3 H3 0.020 +7LK plan-3 NAC 0.020 +7LK plan-3 NAE 0.020 +7LK plan-4 CAO 0.020 +7LK plan-4 CAS 0.020 +7LK plan-4 CAW 0.020 +7LK plan-4 NAR 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7LK ring-1 CAA YES +7LK ring-1 CAB YES +7LK ring-1 CAD YES +7LK ring-1 CAH YES +7LK ring-1 CAI YES +7LK ring-1 NAC YES +7LK ring-2 CAL YES +7LK ring-2 CAM YES +7LK ring-2 CAN YES +7LK ring-2 CAO YES +7LK ring-2 CAP YES +7LK ring-2 CAQ YES +7LK ring-3 CAS NO +7LK ring-3 CAT NO +7LK ring-3 CAV NO +7LK ring-3 CAW NO +7LK ring-3 NAR NO +7LK ring-3 NAU NO +7LK ring-4 CAF YES +7LK ring-4 CAG YES +7LK ring-4 CAH YES +7LK ring-4 CAI YES +7LK ring-4 NAE YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -7LK SMILES ACDLabs 12.01 c1cnc2c(c1C#N)cc(n2C)c3ccc(cc3)N4CCNCC4 -7LK InChI InChI 1.03 InChI=1S/C19H19N5/c1-23-18(12-17-15(13-20)6-7-22-19(17)23)14-2-4-16(5-3-14)24-10-8-21-9-11-24/h2-7,12,21H,8-11H2,1H3 -7LK InChIKey InChI 1.03 UAVOZSIHGYSYEZ-UHFFFAOYSA-N -7LK SMILES_CANONICAL CACTVS 3.385 Cn1c(cc2c(ccnc12)C#N)c3ccc(cc3)N4CCNCC4 -7LK SMILES CACTVS 3.385 Cn1c(cc2c(ccnc12)C#N)c3ccc(cc3)N4CCNCC4 -7LK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cn1c(cc2c1nccc2C#N)c3ccc(cc3)N4CCNCC4 -7LK SMILES "OpenEye OEToolkits" 2.0.6 Cn1c(cc2c1nccc2C#N)c3ccc(cc3)N4CCNCC4 +7LK SMILES ACDLabs 12.01 "c1cnc2c(c1C#N)cc(n2C)c3ccc(cc3)N4CCNCC4" +7LK InChI InChI 1.03 "InChI=1S/C19H19N5/c1-23-18(12-17-15(13-20)6-7-22-19(17)23)14-2-4-16(5-3-14)24-10-8-21-9-11-24/h2-7,12,21H,8-11H2,1H3" +7LK InChIKey InChI 1.03 UAVOZSIHGYSYEZ-UHFFFAOYSA-N +7LK SMILES_CANONICAL CACTVS 3.385 "Cn1c(cc2c(ccnc12)C#N)c3ccc(cc3)N4CCNCC4" +7LK SMILES CACTVS 3.385 "Cn1c(cc2c(ccnc12)C#N)c3ccc(cc3)N4CCNCC4" +7LK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1c(cc2c1nccc2C#N)c3ccc(cc3)N4CCNCC4" +7LK SMILES "OpenEye OEToolkits" 2.0.6 "Cn1c(cc2c1nccc2C#N)c3ccc(cc3)N4CCNCC4" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7LK acedrg 243 "dictionary generator" -7LK acedrg_database 11 "data source" -7LK rdkit 2017.03.2 "Chemoinformatics tool" -7LK refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7LK acedrg 326 "dictionary generator" +7LK acedrg_database 12 "data source" +7LK rdkit 2023.03.3 "Chemoinformatics tool" +7LK servalcat 0.4.120 'optimization tool' diff --git a/7/7N1.cif b/7/7N1.cif index 1474e24bc..db3676537 100644 --- a/7/7N1.cif +++ b/7/7N1.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,126 +7,180 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -7N1 7N1 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-7-fluoronaphthalene-2-carbonitrile NON-POLYMER 47 32 . -# +7N1 7N1 "5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-7-fluoronaphthalene-2-carbonitrile" NON-POLYMER 47 32 . + data_comp_7N1 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7N1 CAH C CR6 0 466.728 -15.747 124.474 -7N1 CAI C CR66 0 467.477 -16.149 125.621 -7N1 CAJ C CR66 0 467.765 -15.179 126.622 -7N1 CAK C CR16 0 467.298 -13.851 126.449 -7N1 CAL C CR6 0 466.588 -13.530 125.339 -7N1 CAM C CR16 0 466.294 -14.450 124.357 -7N1 CAY C CR16 0 467.953 -17.477 125.808 -7N1 CAZ C CR16 0 468.672 -17.812 126.927 -7N1 CBA C CR6 0 468.961 -16.861 127.920 -7N1 CBB C CR16 0 468.512 -15.563 127.766 -7N1 CBC C CSP 0 469.717 -17.235 129.087 -7N1 NBD N NSP 0 470.292 -17.529 130.038 -7N1 C0P C CR16 0 464.400 -19.395 124.788 -7N1 C00 C CR16 0 465.527 -16.551 119.961 -7N1 C0D C CH2 0 464.007 -18.704 121.453 -7N1 C0E C CH2 0 463.286 -19.403 122.577 -7N1 C0K C CR6 0 464.855 -21.188 123.254 -7N1 C0N C CR6 0 465.934 -21.119 125.478 -7N1 C0O C CR16 0 465.221 -19.898 125.729 -7N1 N0H N NR6 0 464.203 -20.001 123.572 -7N1 N0M N NR6 0 465.690 -21.677 124.235 -7N1 O0A O O2 0 466.466 -16.733 123.520 -7N1 O0B O O2 0 464.382 -17.401 121.906 -7N1 O0Q O O 0 464.717 -21.767 122.185 -7N1 O0S O O 0 466.710 -21.676 126.254 -7N1 C01 C CR6 0 466.663 -15.956 119.457 -7N1 C02 C CR16 0 467.731 -15.608 120.241 -7N1 C03 C CR16 0 467.669 -15.869 121.602 -7N1 C04 C CR6 0 466.551 -16.461 122.151 -7N1 C05 C CR6 0 465.471 -16.809 121.324 -7N1 F01 F F 0 466.145 -12.252 125.185 -7N1 F02 F F 0 466.717 -15.706 118.126 -7N1 H1 H H 0 467.484 -13.201 127.107 -7N1 H2 H H 0 465.798 -14.189 123.599 -7N1 H3 H H 0 467.775 -18.137 125.160 -7N1 H4 H H 0 468.977 -18.701 127.029 -7N1 H5 H H 0 468.703 -14.919 128.431 -7N1 H6 H H 0 463.946 -18.601 124.971 -7N1 H7 H H 0 464.803 -16.784 119.403 -7N1 H8 H H 0 463.410 -18.632 120.667 -7N1 H9 H H 0 464.808 -19.224 121.191 -7N1 H10 H H 0 462.714 -20.108 122.201 -7N1 H11 H H 0 462.698 -18.757 123.028 -7N1 H12 H H 0 465.328 -19.453 126.545 -7N1 H13 H H 0 466.114 -22.436 124.042 -7N1 H14 H H 0 468.493 -15.202 119.865 -7N1 H15 H H 0 468.394 -15.636 122.156 +7N1 CAH C1 C CR6 0 466.958 -15.399 124.481 +7N1 CAI C2 C CR66 0 467.474 -16.002 125.660 +7N1 CAJ C3 C CR66 0 467.854 -15.152 126.733 +7N1 CAK C4 C CR16 0 467.722 -13.744 126.607 +7N1 CAL C5 C CR6 0 467.236 -13.242 125.449 +7N1 CAM C6 C CR16 0 466.871 -14.036 124.393 +7N1 CAY C7 C CR16 0 467.622 -17.403 125.825 +7N1 CAZ C8 C CR16 0 468.119 -17.919 126.987 +7N1 CBA C9 C CR6 0 468.496 -17.064 128.049 +7N1 CBB C10 C CR16 0 468.363 -15.710 127.925 +7N1 CBC C11 C CSP 0 469.021 -17.635 129.266 +7N1 NBD N1 N NSP 0 469.436 -18.085 130.231 +7N1 C0P C12 C CR16 0 464.477 -19.545 124.832 +7N1 C00 C13 C CR16 0 465.757 -16.888 119.923 +7N1 C0D C14 C CH2 0 464.043 -18.758 121.502 +7N1 C0E C15 C CH2 0 463.341 -19.465 122.640 +7N1 C0K C16 C CR6 0 464.828 -21.338 123.278 +7N1 C0N C17 C CR6 0 465.922 -21.336 125.488 +7N1 C0O C18 C CR16 0 465.267 -20.088 125.750 +7N1 N0H N2 N NH0 0 464.243 -20.118 123.613 +7N1 N0M N3 N NH1 0 465.644 -21.873 124.247 +7N1 O0A O1 O O 0 466.620 -16.289 123.438 +7N1 O0B O2 O O 0 464.986 -17.831 122.071 +7N1 O0Q O3 O O 0 464.651 -21.900 122.208 +7N1 O0S O4 O O 0 466.676 -21.933 126.259 +7N1 C01 C19 C CR6 0 466.595 -15.988 119.318 +7N1 C02 C20 C CR16 0 467.445 -15.175 120.006 +7N1 C03 C21 C CR16 0 467.466 -15.270 121.383 +7N1 C04 C22 C CR6 0 466.603 -16.127 122.036 +7N1 C05 C23 C CR6 0 465.771 -16.992 121.314 +7N1 F01 F1 F F 0 467.108 -11.896 125.320 +7N1 F02 F2 F F 0 466.572 -15.910 117.960 +7N1 H1 H1 H H 0 467.972 -13.179 127.313 +7N1 H2 H2 H H 0 466.526 -13.645 123.609 +7N1 H3 H3 H H 0 467.374 -17.990 125.130 +7N1 H4 H4 H H 0 468.211 -18.854 127.079 +7N1 H5 H5 H H 0 468.618 -15.141 128.632 +7N1 H6 H6 H H 0 464.066 -18.730 125.029 +7N1 H7 H7 H H 0 465.185 -17.428 119.408 +7N1 H8 H8 H H 0 464.517 -19.411 120.932 +7N1 H9 H9 H H 0 463.386 -18.272 120.946 +7N1 H10 H10 H H 0 462.743 -20.142 122.265 +7N1 H11 H11 H H 0 462.779 -18.816 123.109 +7N1 H12 H12 H H 0 465.403 -19.651 126.570 +7N1 H13 H13 H H 0 466.021 -22.634 124.049 +7N1 H14 H14 H H 0 468.007 -14.570 119.555 +7N1 H15 H15 H H 0 468.042 -14.714 121.877 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7N1 CAH C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OC[6a]){1|F<1>,1|H<1>,3|C<3>} +7N1 CAI C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]O){2|C<3>,4|H<1>} +7N1 CAJ C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{1|C<2>,1|F<1>,1|H<1>,1|O<2>,2|C<3>} +7N1 CAK C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]F)(H){2|H<1>,3|C<3>} +7N1 CAL C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(F){1|O<2>,2|C<3>} +7N1 CAM C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]F)(H){1|H<1>,2|C<3>} +7N1 CAY C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|O<2>,3|C<3>} +7N1 CAZ C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +7N1 CBA C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CN){1|H<1>,2|C<3>} +7N1 CBB C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +7N1 CBC C(C[6a]C[6a]2)(N) +7N1 NBD N(CC[6a]) +7N1 C0P C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(H){1|N<3>,2|O<1>} +7N1 C00 C[6a](C[6a]C[6a]F)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +7N1 C0D C(CN[6a]HH)(OC[6a])(H)2 +7N1 C0E C(N[6a]C[6a]2)(CHHO)(H)2 +7N1 C0K C[6a](N[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|O<1>} +7N1 C0N C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +7N1 C0O C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +7N1 N0H N[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CCHH){1|C<3>,2|H<1>} +7N1 N0M N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +7N1 O0A O(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2) +7N1 O0B O(C[6a]C[6a]2)(CCHH) +7N1 O0Q O(C[6a]N[6a]2) +7N1 O0S O(C[6a]C[6a]N[6a]) +7N1 C01 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|H<1>,1|O<2>} +7N1 C02 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +7N1 C03 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|F<1>,1|O<2>} +7N1 C04 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC[6a]){1|C<3>,2|H<1>} +7N1 C05 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|F<1>,1|H<1>} +7N1 F01 F(C[6a]C[6a]2) +7N1 F02 F(C[6a]C[6a]2) +7N1 H1 H(C[6a]C[6a,6a]C[6a]) +7N1 H2 H(C[6a]C[6a]2) +7N1 H3 H(C[6a]C[6a,6a]C[6a]) +7N1 H4 H(C[6a]C[6a]2) +7N1 H5 H(C[6a]C[6a,6a]C[6a]) +7N1 H6 H(C[6a]C[6a]N[6a]) +7N1 H7 H(C[6a]C[6a]2) +7N1 H8 H(CCHO) +7N1 H9 H(CCHO) +7N1 H10 H(CN[6a]CH) +7N1 H11 H(CN[6a]CH) +7N1 H12 H(C[6a]C[6a]2) +7N1 H13 H(N[6a]C[6a]2) +7N1 H14 H(C[6a]C[6a]2) +7N1 H15 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7N1 C01 F02 SINGLE n 1.355 0.0107 1.355 0.0107 -7N1 C00 C01 DOUBLE y 1.375 0.0100 1.375 0.0100 -7N1 C01 C02 SINGLE y 1.367 0.0111 1.367 0.0111 -7N1 C00 C05 SINGLE y 1.385 0.0100 1.385 0.0100 -7N1 C02 C03 DOUBLE y 1.383 0.0100 1.383 0.0100 -7N1 O0B C05 SINGLE n 1.367 0.0100 1.367 0.0100 -7N1 C04 C05 DOUBLE y 1.398 0.0100 1.398 0.0100 -7N1 C03 C04 SINGLE y 1.372 0.0100 1.372 0.0100 -7N1 C0D O0B SINGLE n 1.427 0.0103 1.427 0.0103 -7N1 C0D C0E SINGLE n 1.504 0.0170 1.504 0.0170 -7N1 C0K O0Q DOUBLE n 1.222 0.0104 1.222 0.0104 -7N1 O0A C04 SINGLE n 1.393 0.0126 1.393 0.0126 -7N1 C0E N0H SINGLE n 1.471 0.0138 1.471 0.0138 -7N1 C0K N0H SINGLE y 1.383 0.0100 1.383 0.0100 -7N1 C0K N0M SINGLE y 1.373 0.0104 1.373 0.0104 -7N1 C0P N0H SINGLE y 1.367 0.0110 1.367 0.0110 -7N1 C0N N0M SINGLE y 1.381 0.0100 1.381 0.0100 -7N1 CAH O0A SINGLE n 1.385 0.0153 1.385 0.0153 -7N1 CAH CAM DOUBLE y 1.366 0.0102 1.366 0.0102 -7N1 CAL CAM SINGLE y 1.373 0.0103 1.373 0.0103 -7N1 CAH CAI SINGLE y 1.417 0.0120 1.417 0.0120 -7N1 C0P C0O DOUBLE y 1.343 0.0119 1.343 0.0119 -7N1 C0N O0S DOUBLE n 1.231 0.0100 1.231 0.0100 -7N1 C0N C0O SINGLE y 1.434 0.0100 1.434 0.0100 -7N1 CAL F01 SINGLE n 1.361 0.0100 1.361 0.0100 -7N1 CAK CAL DOUBLE y 1.354 0.0100 1.354 0.0100 -7N1 CAI CAY SINGLE y 1.415 0.0122 1.415 0.0122 -7N1 CAI CAJ DOUBLE y 1.417 0.0100 1.417 0.0100 -7N1 CAY CAZ DOUBLE y 1.366 0.0125 1.366 0.0125 -7N1 CAJ CAK SINGLE y 1.415 0.0105 1.415 0.0105 -7N1 CAJ CBB SINGLE y 1.415 0.0115 1.415 0.0115 -7N1 CAZ CBA SINGLE y 1.399 0.0124 1.399 0.0124 -7N1 CBA CBB DOUBLE y 1.378 0.0100 1.378 0.0100 -7N1 CBA CBC SINGLE n 1.440 0.0102 1.440 0.0102 -7N1 CBC NBD TRIPLE n 1.149 0.0200 1.149 0.0200 -7N1 CAK H1 SINGLE n 1.082 0.0130 0.943 0.0200 -7N1 CAM H2 SINGLE n 1.082 0.0130 0.943 0.0168 -7N1 CAY H3 SINGLE n 1.082 0.0130 0.943 0.0175 -7N1 CAZ H4 SINGLE n 1.082 0.0130 0.945 0.0184 -7N1 CBB H5 SINGLE n 1.082 0.0130 0.945 0.0162 -7N1 C0P H6 SINGLE n 1.082 0.0130 0.933 0.0100 -7N1 C00 H7 SINGLE n 1.082 0.0130 0.943 0.0167 -7N1 C0D H8 SINGLE n 1.089 0.0100 0.990 0.0100 -7N1 C0D H9 SINGLE n 1.089 0.0100 0.990 0.0100 -7N1 C0E H10 SINGLE n 1.089 0.0100 0.983 0.0100 -7N1 C0E H11 SINGLE n 1.089 0.0100 0.983 0.0100 -7N1 C0O H12 SINGLE n 1.082 0.0130 0.935 0.0100 -7N1 N0M H13 SINGLE n 1.016 0.0100 0.889 0.0200 -7N1 C02 H14 SINGLE n 1.082 0.0130 0.942 0.0131 -7N1 C03 H15 SINGLE n 1.082 0.0130 0.942 0.0170 +7N1 C01 F02 SINGLE n 1.360 0.0100 1.360 0.0100 +7N1 C00 C01 DOUBLE y 1.372 0.0100 1.372 0.0100 +7N1 C01 C02 SINGLE y 1.368 0.0119 1.368 0.0119 +7N1 C00 C05 SINGLE y 1.385 0.0105 1.385 0.0105 +7N1 C02 C03 DOUBLE y 1.383 0.0100 1.383 0.0100 +7N1 O0B C05 SINGLE n 1.366 0.0103 1.366 0.0103 +7N1 C04 C05 DOUBLE y 1.396 0.0100 1.396 0.0100 +7N1 C03 C04 SINGLE y 1.373 0.0138 1.373 0.0138 +7N1 C0D O0B SINGLE n 1.431 0.0120 1.431 0.0120 +7N1 C0D C0E SINGLE n 1.508 0.0133 1.508 0.0133 +7N1 C0K O0Q DOUBLE n 1.221 0.0110 1.221 0.0110 +7N1 O0A C04 SINGLE n 1.386 0.0185 1.386 0.0185 +7N1 C0E N0H SINGLE n 1.472 0.0100 1.472 0.0100 +7N1 C0K N0H SINGLE y 1.381 0.0163 1.381 0.0163 +7N1 C0K N0M SINGLE y 1.375 0.0100 1.375 0.0100 +7N1 C0P N0H SINGLE y 1.364 0.0100 1.364 0.0100 +7N1 C0N N0M SINGLE y 1.382 0.0100 1.382 0.0100 +7N1 CAH O0A SINGLE n 1.393 0.0153 1.393 0.0153 +7N1 CAH CAM DOUBLE y 1.366 0.0100 1.366 0.0100 +7N1 CAL CAM SINGLE y 1.373 0.0119 1.373 0.0119 +7N1 CAH CAI SINGLE y 1.410 0.0150 1.410 0.0150 +7N1 C0P C0O DOUBLE y 1.327 0.0100 1.327 0.0100 +7N1 C0N O0S DOUBLE n 1.233 0.0100 1.233 0.0100 +7N1 C0N C0O SINGLE y 1.435 0.0100 1.435 0.0100 +7N1 CAL F01 SINGLE n 1.359 0.0100 1.359 0.0100 +7N1 CAK CAL DOUBLE y 1.355 0.0100 1.355 0.0100 +7N1 CAI CAY SINGLE y 1.416 0.0110 1.416 0.0110 +7N1 CAI CAJ DOUBLE y 1.418 0.0100 1.418 0.0100 +7N1 CAY CAZ DOUBLE y 1.364 0.0100 1.364 0.0100 +7N1 CAJ CAK SINGLE y 1.420 0.0100 1.420 0.0100 +7N1 CAJ CBB SINGLE y 1.413 0.0100 1.413 0.0100 +7N1 CAZ CBA SINGLE y 1.414 0.0100 1.414 0.0100 +7N1 CBA CBB DOUBLE y 1.368 0.0100 1.368 0.0100 +7N1 CBA CBC SINGLE n 1.443 0.0100 1.443 0.0100 +7N1 CBC NBD TRIPLE n 1.143 0.0104 1.143 0.0104 +7N1 CAK H1 SINGLE n 1.085 0.0150 0.938 0.0108 +7N1 CAM H2 SINGLE n 1.085 0.0150 0.942 0.0173 +7N1 CAY H3 SINGLE n 1.085 0.0150 0.943 0.0114 +7N1 CAZ H4 SINGLE n 1.085 0.0150 0.944 0.0182 +7N1 CBB H5 SINGLE n 1.085 0.0150 0.943 0.0157 +7N1 C0P H6 SINGLE n 1.085 0.0150 0.934 0.0100 +7N1 C00 H7 SINGLE n 1.085 0.0150 0.941 0.0140 +7N1 C0D H8 SINGLE n 1.092 0.0100 0.988 0.0100 +7N1 C0D H9 SINGLE n 1.092 0.0100 0.988 0.0100 +7N1 C0E H10 SINGLE n 1.092 0.0100 0.978 0.0135 +7N1 C0E H11 SINGLE n 1.092 0.0100 0.978 0.0135 +7N1 C0O H12 SINGLE n 1.085 0.0150 0.939 0.0100 +7N1 N0M H13 SINGLE n 1.013 0.0120 0.872 0.0200 +7N1 C02 H14 SINGLE n 1.085 0.0150 0.941 0.0128 +7N1 C03 H15 SINGLE n 1.085 0.0150 0.942 0.0182 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -135,87 +188,88 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7N1 O0A CAH CAM 123.164 2.15 -7N1 O0A CAH CAI 116.454 1.66 -7N1 CAM CAH CAI 120.382 1.50 -7N1 CAH CAI CAY 121.751 1.50 -7N1 CAH CAI CAJ 118.844 1.50 -7N1 CAY CAI CAJ 119.405 1.50 -7N1 CAI CAJ CAK 118.956 1.50 -7N1 CAI CAJ CBB 119.271 1.50 -7N1 CAK CAJ CBB 121.773 1.50 -7N1 CAL CAK CAJ 119.607 1.50 -7N1 CAL CAK H1 120.710 1.50 -7N1 CAJ CAK H1 119.684 1.50 -7N1 CAM CAL F01 118.530 1.50 -7N1 CAM CAL CAK 122.426 1.50 -7N1 F01 CAL CAK 119.044 1.50 -7N1 CAH CAM CAL 119.785 1.50 -7N1 CAH CAM H2 119.666 1.50 -7N1 CAL CAM H2 120.550 1.50 -7N1 CAI CAY CAZ 120.764 1.50 -7N1 CAI CAY H3 119.693 1.50 -7N1 CAZ CAY H3 119.542 1.50 -7N1 CAY CAZ CBA 120.912 1.50 -7N1 CAY CAZ H4 119.370 1.50 -7N1 CBA CAZ H4 119.718 1.50 -7N1 CAZ CBA CBB 118.967 1.50 -7N1 CAZ CBA CBC 120.542 1.50 -7N1 CBB CBA CBC 120.490 1.50 -7N1 CAJ CBB CBA 120.680 1.50 -7N1 CAJ CBB H5 119.397 1.50 -7N1 CBA CBB H5 119.923 1.50 -7N1 CBA CBC NBD 177.968 1.50 -7N1 N0H C0P C0O 122.666 1.50 -7N1 N0H C0P H6 118.649 1.50 -7N1 C0O C0P H6 118.685 1.50 -7N1 C01 C00 C05 118.271 1.50 -7N1 C01 C00 H7 121.525 1.50 -7N1 C05 C00 H7 120.204 1.50 -7N1 O0B C0D C0E 107.560 1.73 -7N1 O0B C0D H8 109.991 1.50 -7N1 O0B C0D H9 109.991 1.50 -7N1 C0E C0D H8 109.619 1.50 -7N1 C0E C0D H9 109.619 1.50 -7N1 H8 C0D H9 108.319 1.50 -7N1 C0D C0E N0H 112.567 1.89 -7N1 C0D C0E H10 109.062 1.50 -7N1 C0D C0E H11 109.062 1.50 -7N1 N0H C0E H10 108.980 1.50 -7N1 N0H C0E H11 108.980 1.50 -7N1 H10 C0E H11 107.833 1.50 -7N1 O0Q C0K N0H 122.932 1.50 -7N1 O0Q C0K N0M 122.187 1.50 -7N1 N0H C0K N0M 114.881 1.50 -7N1 N0M C0N O0S 119.489 1.50 -7N1 N0M C0N C0O 114.483 1.50 -7N1 O0S C0N C0O 126.028 1.50 -7N1 C0P C0O C0N 119.971 1.50 -7N1 C0P C0O H12 120.072 1.50 -7N1 C0N C0O H12 119.958 1.50 -7N1 C0E N0H C0K 118.165 1.50 -7N1 C0E N0H C0P 120.778 1.50 -7N1 C0K N0H C0P 121.057 1.50 -7N1 C0K N0M C0N 126.946 1.50 -7N1 C0K N0M H13 115.970 1.50 -7N1 C0N N0M H13 117.080 1.73 -7N1 C04 O0A CAH 118.135 1.83 -7N1 C05 O0B C0D 117.255 1.53 -7N1 F02 C01 C00 117.889 1.50 -7N1 F02 C01 C02 118.686 1.50 -7N1 C00 C01 C02 123.424 1.50 -7N1 C01 C02 C03 118.715 1.50 -7N1 C01 C02 H14 120.717 1.50 -7N1 C03 C02 H14 120.567 1.50 -7N1 C02 C03 C04 120.078 1.50 -7N1 C02 C03 H15 120.096 1.50 -7N1 C04 C03 H15 119.825 1.50 -7N1 C05 C04 C03 119.756 1.50 -7N1 C05 C04 O0A 119.632 2.23 -7N1 C03 C04 O0A 120.613 3.00 -7N1 C00 C05 O0B 122.647 3.00 -7N1 C00 C05 C04 119.756 1.50 -7N1 O0B C05 C04 117.597 2.33 +7N1 O0A CAH CAM 122.612 3.00 +7N1 O0A CAH CAI 116.588 2.87 +7N1 CAM CAH CAI 120.799 1.50 +7N1 CAH CAI CAY 123.035 1.94 +7N1 CAH CAI CAJ 117.754 1.50 +7N1 CAY CAI CAJ 119.211 1.50 +7N1 CAI CAJ CAK 119.498 1.50 +7N1 CAI CAJ CBB 120.011 1.50 +7N1 CAK CAJ CBB 120.492 1.50 +7N1 CAL CAK CAJ 118.623 1.50 +7N1 CAL CAK H1 121.016 1.50 +7N1 CAJ CAK H1 120.361 1.50 +7N1 CAM CAL F01 118.252 1.50 +7N1 CAM CAL CAK 123.007 1.50 +7N1 F01 CAL CAK 118.741 1.50 +7N1 CAH CAM CAL 120.320 1.61 +7N1 CAH CAM H2 119.396 1.50 +7N1 CAL CAM H2 120.284 1.50 +7N1 CAI CAY CAZ 120.146 1.50 +7N1 CAI CAY H3 120.021 1.50 +7N1 CAZ CAY H3 119.833 1.50 +7N1 CAY CAZ CBA 120.011 1.50 +7N1 CAY CAZ H4 119.745 1.50 +7N1 CBA CAZ H4 120.243 1.50 +7N1 CAZ CBA CBB 120.288 1.50 +7N1 CAZ CBA CBC 119.438 1.50 +7N1 CBB CBA CBC 120.273 1.50 +7N1 CAJ CBB CBA 120.333 1.50 +7N1 CAJ CBB H5 119.456 1.50 +7N1 CBA CBB H5 120.212 1.50 +7N1 CBA CBC NBD 180.000 3.00 +7N1 N0H C0P C0O 122.741 1.50 +7N1 N0H C0P H6 118.629 1.50 +7N1 C0O C0P H6 118.630 1.50 +7N1 C01 C00 C05 118.176 1.50 +7N1 C01 C00 H7 121.514 1.50 +7N1 C05 C00 H7 120.310 1.50 +7N1 O0B C0D C0E 106.136 1.50 +7N1 O0B C0D H8 109.849 1.50 +7N1 O0B C0D H9 109.849 1.50 +7N1 C0E C0D H8 110.465 1.50 +7N1 C0E C0D H9 110.465 1.50 +7N1 H8 C0D H9 108.657 1.50 +7N1 C0D C0E N0H 112.456 2.03 +7N1 C0D C0E H10 109.172 1.50 +7N1 C0D C0E H11 109.172 1.50 +7N1 N0H C0E H10 108.972 1.50 +7N1 N0H C0E H11 108.972 1.50 +7N1 H10 C0E H11 107.892 1.50 +7N1 O0Q C0K N0H 122.959 1.50 +7N1 O0Q C0K N0M 122.243 1.50 +7N1 N0H C0K N0M 114.799 1.50 +7N1 N0M C0N O0S 119.668 1.50 +7N1 N0M C0N C0O 114.496 1.50 +7N1 O0S C0N C0O 125.836 1.50 +7N1 C0P C0O C0N 119.994 1.50 +7N1 C0P C0O H12 120.078 1.50 +7N1 C0N C0O H12 119.928 1.50 +7N1 C0E N0H C0K 118.246 1.50 +7N1 C0E N0H C0P 120.745 1.50 +7N1 C0K N0H C0P 121.008 1.50 +7N1 C0K N0M C0N 126.957 1.50 +7N1 C0K N0M H13 115.864 2.73 +7N1 C0N N0M H13 117.183 3.00 +7N1 C04 O0A CAH 117.700 3.00 +7N1 C05 O0B C0D 117.353 2.02 +7N1 F02 C01 C00 117.974 1.50 +7N1 F02 C01 C02 118.684 1.50 +7N1 C00 C01 C02 123.342 1.50 +7N1 C01 C02 C03 118.394 1.50 +7N1 C01 C02 H14 120.847 1.50 +7N1 C03 C02 H14 120.759 1.50 +7N1 C02 C03 C04 119.751 1.50 +7N1 C02 C03 H15 120.145 1.50 +7N1 C04 C03 H15 120.112 1.50 +7N1 C05 C04 C03 120.842 1.50 +7N1 C05 C04 O0A 118.958 3.00 +7N1 C03 C04 O0A 120.200 3.00 +7N1 C00 C05 O0B 122.859 3.00 +7N1 C00 C05 C04 119.485 1.50 +7N1 O0B C05 C04 117.656 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -226,102 +280,140 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7N1 const_88 O0A CAH CAI CAY 0.000 10.0 2 -7N1 sp2_sp2_5 CAM CAH O0A C04 180.000 5.0 2 -7N1 const_43 O0A CAH CAM CAL 180.000 10.0 2 -7N1 const_89 C0N C0O C0P N0H 0.000 10.0 2 -7N1 const_22 C0O C0P N0H C0E 180.000 10.0 2 -7N1 const_sp2_sp2_2 C05 C00 C01 F02 180.000 5.0 2 -7N1 const_82 C01 C00 C05 O0B 180.000 10.0 2 -7N1 sp3_sp3_4 O0B C0D C0E N0H 180.000 10.0 3 -7N1 sp3_sp3_1 C0E C0D O0B C05 180.000 10.0 3 -7N1 sp2_sp3_2 C0K N0H C0E C0D -90.000 10.0 6 -7N1 const_28 O0Q C0K N0H C0E 0.000 10.0 2 -7N1 const_31 O0Q C0K N0M C0N 180.000 10.0 2 -7N1 const_39 O0S C0N C0O C0P 180.000 10.0 2 -7N1 const_35 O0S C0N N0M C0K 180.000 10.0 2 -7N1 const_57 CAH CAI CAJ CAK 0.000 10.0 2 -7N1 const_63 CAH CAI CAY CAZ 180.000 10.0 2 -7N1 sp2_sp2_3 C05 C04 O0A CAH 180.000 5.0 2 -7N1 sp2_sp2_1 C00 C05 O0B C0D 180.000 5.0 2 -7N1 const_sp2_sp2_7 F02 C01 C02 C03 180.000 5.0 2 -7N1 const_sp2_sp2_9 C01 C02 C03 C04 0.000 5.0 2 -7N1 const_14 C02 C03 C04 O0A 180.000 10.0 2 -7N1 const_20 O0A C04 C05 O0B 0.000 10.0 2 -7N1 const_53 CAI CAJ CAK CAL 0.000 10.0 2 -7N1 const_77 CAI CAJ CBB CBA 0.000 10.0 2 -7N1 const_50 CAJ CAK CAL F01 180.000 10.0 2 -7N1 const_47 F01 CAL CAM CAH 180.000 10.0 2 -7N1 const_65 CAI CAY CAZ CBA 0.000 10.0 2 -7N1 const_70 CAY CAZ CBA CBC 180.000 10.0 2 -7N1 other_tor_1 NBD CBC CBA CAZ 90.000 10.0 1 -7N1 const_75 CBC CBA CBB CAJ 180.000 10.0 2 +7N1 const_0 O0A CAH CAI CAY 0.000 0.0 1 +7N1 sp2_sp2_1 CAM CAH O0A C04 180.000 5.0 2 +7N1 const_1 O0A CAH CAM CAL 180.000 0.0 1 +7N1 const_2 C0N C0O C0P N0H 0.000 0.0 1 +7N1 const_3 C0O C0P N0H C0E 180.000 0.0 1 +7N1 const_4 C05 C00 C01 F02 180.000 0.0 1 +7N1 const_5 C01 C00 C05 O0B 180.000 0.0 1 +7N1 sp3_sp3_1 O0B C0D C0E N0H 180.000 10.0 3 +7N1 sp2_sp3_1 C0E C0D O0B C05 180.000 20.0 3 +7N1 sp2_sp3_2 C0K N0H C0E C0D -90.000 20.0 6 +7N1 const_6 O0Q C0K N0H C0E 0.000 0.0 1 +7N1 const_7 O0Q C0K N0M C0N 180.000 0.0 1 +7N1 const_8 O0S C0N C0O C0P 180.000 0.0 1 +7N1 const_9 O0S C0N N0M C0K 180.000 0.0 1 +7N1 const_10 CAH CAI CAJ CAK 0.000 0.0 1 +7N1 const_11 CAH CAI CAY CAZ 180.000 0.0 1 +7N1 sp2_sp2_2 C05 C04 O0A CAH 180.000 5.0 2 +7N1 sp2_sp2_3 C00 C05 O0B C0D 180.000 5.0 2 +7N1 const_12 F02 C01 C02 C03 180.000 0.0 1 +7N1 const_13 C01 C02 C03 C04 0.000 0.0 1 +7N1 const_14 C02 C03 C04 O0A 180.000 0.0 1 +7N1 const_15 O0A C04 C05 O0B 0.000 0.0 1 +7N1 const_16 CAI CAJ CAK CAL 0.000 0.0 1 +7N1 const_17 CAI CAJ CBB CBA 0.000 0.0 1 +7N1 const_18 CAJ CAK CAL F01 180.000 0.0 1 +7N1 const_19 F01 CAL CAM CAH 180.000 0.0 1 +7N1 const_20 CAI CAY CAZ CBA 0.000 0.0 1 +7N1 const_21 CAY CAZ CBA CBC 180.000 0.0 1 +7N1 const_22 CBC CBA CBB CAJ 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -7N1 plan-1 CAH 0.020 -7N1 plan-1 CAI 0.020 -7N1 plan-1 CAJ 0.020 -7N1 plan-1 CAK 0.020 -7N1 plan-1 CAL 0.020 -7N1 plan-1 CAM 0.020 -7N1 plan-1 CAY 0.020 -7N1 plan-1 CAZ 0.020 -7N1 plan-1 CBA 0.020 -7N1 plan-1 CBB 0.020 -7N1 plan-1 CBC 0.020 -7N1 plan-1 F01 0.020 -7N1 plan-1 H1 0.020 -7N1 plan-1 H2 0.020 -7N1 plan-1 H3 0.020 -7N1 plan-1 H4 0.020 -7N1 plan-1 H5 0.020 -7N1 plan-1 O0A 0.020 -7N1 plan-2 C0E 0.020 -7N1 plan-2 C0K 0.020 -7N1 plan-2 C0N 0.020 -7N1 plan-2 C0O 0.020 -7N1 plan-2 C0P 0.020 -7N1 plan-2 H12 0.020 -7N1 plan-2 H13 0.020 -7N1 plan-2 H6 0.020 -7N1 plan-2 N0H 0.020 -7N1 plan-2 N0M 0.020 -7N1 plan-2 O0Q 0.020 -7N1 plan-2 O0S 0.020 -7N1 plan-3 C00 0.020 -7N1 plan-3 C01 0.020 -7N1 plan-3 C02 0.020 -7N1 plan-3 C03 0.020 -7N1 plan-3 C04 0.020 -7N1 plan-3 C05 0.020 -7N1 plan-3 F02 0.020 -7N1 plan-3 H14 0.020 -7N1 plan-3 H15 0.020 -7N1 plan-3 H7 0.020 -7N1 plan-3 O0A 0.020 -7N1 plan-3 O0B 0.020 +7N1 plan-1 CAH 0.020 +7N1 plan-1 CAI 0.020 +7N1 plan-1 CAJ 0.020 +7N1 plan-1 CAK 0.020 +7N1 plan-1 CAL 0.020 +7N1 plan-1 CAM 0.020 +7N1 plan-1 CAY 0.020 +7N1 plan-1 CBB 0.020 +7N1 plan-1 F01 0.020 +7N1 plan-1 H1 0.020 +7N1 plan-1 H2 0.020 +7N1 plan-1 O0A 0.020 +7N1 plan-2 C0E 0.020 +7N1 plan-2 C0K 0.020 +7N1 plan-2 C0N 0.020 +7N1 plan-2 C0O 0.020 +7N1 plan-2 C0P 0.020 +7N1 plan-2 H12 0.020 +7N1 plan-2 H13 0.020 +7N1 plan-2 H6 0.020 +7N1 plan-2 N0H 0.020 +7N1 plan-2 N0M 0.020 +7N1 plan-2 O0Q 0.020 +7N1 plan-2 O0S 0.020 +7N1 plan-3 C00 0.020 +7N1 plan-3 C01 0.020 +7N1 plan-3 C02 0.020 +7N1 plan-3 C03 0.020 +7N1 plan-3 C04 0.020 +7N1 plan-3 C05 0.020 +7N1 plan-3 F02 0.020 +7N1 plan-3 H14 0.020 +7N1 plan-3 H15 0.020 +7N1 plan-3 H7 0.020 +7N1 plan-3 O0A 0.020 +7N1 plan-3 O0B 0.020 +7N1 plan-4 CAH 0.020 +7N1 plan-4 CAI 0.020 +7N1 plan-4 CAJ 0.020 +7N1 plan-4 CAK 0.020 +7N1 plan-4 CAY 0.020 +7N1 plan-4 CAZ 0.020 +7N1 plan-4 CBA 0.020 +7N1 plan-4 CBB 0.020 +7N1 plan-4 CBC 0.020 +7N1 plan-4 H3 0.020 +7N1 plan-4 H4 0.020 +7N1 plan-4 H5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7N1 ring-1 CAH YES +7N1 ring-1 CAI YES +7N1 ring-1 CAJ YES +7N1 ring-1 CAK YES +7N1 ring-1 CAL YES +7N1 ring-1 CAM YES +7N1 ring-2 C0P YES +7N1 ring-2 C0K YES +7N1 ring-2 C0N YES +7N1 ring-2 C0O YES +7N1 ring-2 N0H YES +7N1 ring-2 N0M YES +7N1 ring-3 C00 YES +7N1 ring-3 C01 YES +7N1 ring-3 C02 YES +7N1 ring-3 C03 YES +7N1 ring-3 C04 YES +7N1 ring-3 C05 YES +7N1 ring-4 CAI YES +7N1 ring-4 CAJ YES +7N1 ring-4 CAY YES +7N1 ring-4 CAZ YES +7N1 ring-4 CBA YES +7N1 ring-4 CBB YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -7N1 SMILES ACDLabs 12.01 c2(c1ccc(C#N)cc1cc(c2)F)Oc4ccc(cc4OCCN3C=CC(=O)NC3=O)F -7N1 InChI InChI 1.03 InChI=1S/C23H15F2N3O4/c24-16-2-4-19(21(11-16)31-8-7-28-6-5-22(29)27-23(28)30)32-20-12-17(25)10-15-9-14(13-26)1-3-18(15)20/h1-6,9-12H,7-8H2,(H,27,29,30) -7N1 InChIKey InChI 1.03 RQCNWTHUESPRKJ-UHFFFAOYSA-N -7N1 SMILES_CANONICAL CACTVS 3.385 Fc1ccc(Oc2cc(F)cc3cc(ccc23)C#N)c(OCCN4C=CC(=O)NC4=O)c1 -7N1 SMILES CACTVS 3.385 Fc1ccc(Oc2cc(F)cc3cc(ccc23)C#N)c(OCCN4C=CC(=O)NC4=O)c1 -7N1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc2c(cc1C#N)cc(cc2Oc3ccc(cc3OCCN4C=CC(=O)NC4=O)F)F -7N1 SMILES "OpenEye OEToolkits" 2.0.6 c1cc2c(cc1C#N)cc(cc2Oc3ccc(cc3OCCN4C=CC(=O)NC4=O)F)F +7N1 SMILES ACDLabs 12.01 "c2(c1ccc(C#N)cc1cc(c2)F)Oc4ccc(cc4OCCN3C=CC(=O)NC3=O)F" +7N1 InChI InChI 1.03 "InChI=1S/C23H15F2N3O4/c24-16-2-4-19(21(11-16)31-8-7-28-6-5-22(29)27-23(28)30)32-20-12-17(25)10-15-9-14(13-26)1-3-18(15)20/h1-6,9-12H,7-8H2,(H,27,29,30)" +7N1 InChIKey InChI 1.03 RQCNWTHUESPRKJ-UHFFFAOYSA-N +7N1 SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(Oc2cc(F)cc3cc(ccc23)C#N)c(OCCN4C=CC(=O)NC4=O)c1" +7N1 SMILES CACTVS 3.385 "Fc1ccc(Oc2cc(F)cc3cc(ccc23)C#N)c(OCCN4C=CC(=O)NC4=O)c1" +7N1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1C#N)cc(cc2Oc3ccc(cc3OCCN4C=CC(=O)NC4=O)F)F" +7N1 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1C#N)cc(cc2Oc3ccc(cc3OCCN4C=CC(=O)NC4=O)F)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7N1 acedrg 243 "dictionary generator" -7N1 acedrg_database 11 "data source" -7N1 rdkit 2017.03.2 "Chemoinformatics tool" -7N1 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7N1 acedrg 326 "dictionary generator" +7N1 acedrg_database 12 "data source" +7N1 rdkit 2023.03.3 "Chemoinformatics tool" +7N1 servalcat 0.4.120 'optimization tool' diff --git a/7/7NB.cif b/7/7NB.cif index 7e61e4393..22c65f567 100644 --- a/7/7NB.cif +++ b/7/7NB.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,184 +7,266 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -7NB 7NB 2-[[2-ethyl-8-methyl-6-[4-[2-(3-oxidanylazetidin-1-yl)-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile NON-POLYMER 75 42 . -# +7NB 7NB "2-[[2-ethyl-8-methyl-6-[4-[2-(3-oxidanylazetidin-1-yl)-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile" NON-POLYMER 75 42 . + data_comp_7NB -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7NB CAA C CH2 0 97.803 7.880 34.326 -7NB CAB C CH1 0 96.371 7.835 34.980 -7NB OAE O OH1 0 95.971 9.024 35.620 -7NB CAC C CH2 0 96.800 6.669 35.949 -7NB NAD N N 0 98.102 6.806 35.284 -7NB C C C 0 99.258 6.094 35.516 -7NB O O O 0 99.298 5.253 36.404 -7NB CA C CH2 0 100.502 6.335 34.676 -7NB N N NT 0 100.717 5.311 33.654 -7NB CAN C CH2 0 102.093 5.347 33.142 -7NB CAM C CH2 0 102.329 4.257 32.118 -7NB CAJ C CH2 0 99.782 5.459 32.533 -7NB CAK C CH2 0 99.980 4.363 31.510 -7NB NAL N NR6 0 101.363 4.365 31.016 -7NB CAO C CR6 0 101.708 4.479 29.666 -7NB CAT C CR16 0 101.060 3.690 28.710 -7NB NAS N NR5 0 101.412 3.834 27.386 -7NB CAP C CR16 0 102.683 5.389 29.259 -7NB CAQ C CR6 0 103.037 5.526 27.921 -7NB CAX C CH3 0 104.095 6.506 27.502 -7NB CAR C CR56 0 102.388 4.735 26.980 -7NB NAU N NRD5 0 102.547 4.684 25.657 -7NB CAV C CR5 0 101.663 3.734 25.180 -7NB CAY C CH2 0 101.593 3.437 23.717 -7NB CAZ C CH3 0 100.453 4.150 23.015 -7NB CAW C CR5 0 100.954 3.196 26.235 -7NB NBA N N 0 99.948 2.211 26.250 -7NB CBB C CH3 0 98.583 2.622 26.641 -7NB CBC C CR5 0 100.192 0.852 25.902 -7NB NBG N NRD5 0 99.220 -0.065 25.603 -7NB SBD S S2 0 101.715 0.163 25.805 -7NB CBE C CR5 0 101.173 -1.349 25.374 -7NB CBI C CSP 0 102.081 -2.422 25.140 -7NB N1 N NSP 0 102.838 -3.264 24.948 -7NB CBF C CR5 0 99.765 -1.326 25.300 -7NB CBH C CR6 0 98.844 -2.425 24.961 -7NB CBJ C CR16 0 97.728 -2.690 25.756 -7NB CBK C CR16 0 96.855 -3.722 25.446 -7NB CBL C CR6 0 97.114 -4.482 24.335 -7NB FBO F F 0 96.261 -5.497 24.026 -7NB CBM C CR16 0 98.196 -4.263 23.522 -7NB CBN C CR16 0 99.062 -3.228 23.842 -7NB H1 H H 0 97.848 7.605 33.393 -7NB H2 H H 0 98.308 8.698 34.475 -7NB H3 H H 0 95.655 7.548 34.323 -7NB H4 H H 0 96.592 9.248 36.178 -7NB H5 H H 0 96.363 5.813 35.796 -7NB H6 H H 0 96.811 6.893 36.896 -7NB H7 H H 0 101.278 6.357 35.275 -7NB H8 H H 0 100.440 7.212 34.244 -7NB H10 H H 0 102.263 6.219 32.732 -7NB H11 H H 0 102.721 5.232 33.883 -7NB H12 H H 0 102.236 3.382 32.548 -7NB H13 H H 0 103.243 4.328 31.771 -7NB H14 H H 0 99.921 6.328 32.106 -7NB H15 H H 0 98.862 5.427 32.861 -7NB H16 H H 0 99.358 4.499 30.765 -7NB H17 H H 0 99.780 3.495 31.919 -7NB H18 H H 0 100.396 3.078 28.968 -7NB H19 H H 0 103.122 5.922 29.901 -7NB H20 H H 0 104.206 7.180 28.192 -7NB H21 H H 0 103.830 6.934 26.672 -7NB H22 H H 0 104.936 6.038 27.370 -7NB H23 H H 0 101.484 2.469 23.595 -7NB H24 H H 0 102.440 3.704 23.298 -7NB H25 H H 0 100.390 3.839 22.096 -7NB H26 H H 0 100.617 5.110 23.021 -7NB H27 H H 0 99.618 3.963 23.477 -7NB H28 H H 0 98.166 1.915 27.158 -7NB H29 H H 0 98.057 2.791 25.844 -7NB H30 H H 0 98.624 3.429 27.177 -7NB H31 H H 0 97.565 -2.160 26.514 -7NB H32 H H 0 96.104 -3.896 25.986 -7NB H33 H H 0 98.348 -4.802 22.765 -7NB H34 H H 0 99.808 -3.065 23.295 +7NB CAA C1 C CH2 0 97.343 7.551 34.743 +7NB CAB C2 C CH1 0 96.005 7.216 35.430 +7NB OAE O1 O OH1 0 95.535 8.173 36.357 +7NB CAC C3 C CH2 0 96.657 5.964 36.048 +7NB NAD N1 N NH0 0 97.915 6.350 35.384 +7NB C C4 C C 0 99.113 5.763 35.402 +7NB O O2 O O 0 99.312 4.742 36.048 +7NB CA C5 C CH2 0 100.321 6.293 34.632 +7NB N N2 N N30 0 100.734 5.453 33.499 +7NB CAN C6 C CH2 0 102.082 5.805 32.987 +7NB CAM C7 C CH2 0 102.535 4.824 31.919 +7NB CAJ C8 C CH2 0 99.751 5.434 32.381 +7NB CAK C9 C CH2 0 100.171 4.463 31.291 +7NB NAL N3 N NH0 0 101.547 4.739 30.817 +7NB CAO C10 C CR6 0 101.907 4.722 29.469 +7NB CAT C11 C CR16 0 101.264 3.893 28.500 +7NB NAS N4 N NH0 0 101.608 3.884 27.136 +7NB CAP C12 C CR16 0 102.903 5.598 28.942 +7NB CAQ C13 C CR6 0 103.286 5.581 27.608 +7NB CAX C14 C CH3 0 104.384 6.490 27.117 +7NB CAR C15 C CR56 0 102.632 4.714 26.682 +7NB NAU N5 N N20 0 102.807 4.523 25.338 +7NB CAV C16 C CR5 0 101.942 3.559 24.958 +7NB CAY C17 C CH2 0 101.896 3.188 23.501 +7NB CAZ C18 C CH3 0 100.856 3.939 22.722 +7NB CAW C19 C CR5 0 101.123 3.197 26.022 +7NB NBA N6 N NH0 0 100.116 2.166 26.044 +7NB CBB C20 C CH3 0 98.791 2.525 26.583 +7NB CBC C21 C CR5 0 100.301 0.835 25.710 +7NB NBG N7 N N20 0 99.314 -0.069 25.628 +7NB SBD S1 S S2 0 101.843 0.098 25.493 +7NB CBE C22 C CR5 0 101.165 -1.459 25.201 +7NB CBI C23 C CSP 0 102.000 -2.554 24.918 +7NB N1 N8 N NSP 0 102.681 -3.445 24.688 +7NB CBF C24 C CR5 0 99.736 -1.365 25.294 +7NB CBH C25 C CR6 0 98.684 -2.398 25.168 +7NB CBJ C26 C CR16 0 97.432 -2.225 25.765 +7NB CBK C27 C CR16 0 96.445 -3.190 25.672 +7NB CBL C28 C CR6 0 96.723 -4.341 24.993 +7NB FBO F1 F F 0 95.756 -5.294 24.899 +7NB CBM C29 C CR16 0 97.933 -4.574 24.403 +7NB CBN C30 C CR16 0 98.915 -3.607 24.510 +7NB H1 H1 H H 0 97.320 7.504 33.763 +7NB H2 H2 H H 0 97.754 8.391 35.039 +7NB H3 H3 H H 0 95.262 7.014 34.794 +7NB H4 H4 H H 0 95.320 8.882 35.945 +7NB H5 H5 H H 0 96.707 5.973 37.027 +7NB H6 H6 H H 0 96.286 5.113 35.729 +7NB H7 H7 H H 0 100.133 7.200 34.312 +7NB H8 H8 H H 0 101.069 6.360 35.265 +7NB H10 H10 H H 0 102.075 6.712 32.606 +7NB H11 H11 H H 0 102.735 5.786 33.722 +7NB H12 H12 H H 0 103.415 5.108 31.569 +7NB H13 H13 H H 0 102.647 3.928 32.325 +7NB H14 H14 H H 0 98.867 5.159 32.713 +7NB H15 H15 H H 0 99.664 6.334 31.992 +7NB H16 H16 H H 0 100.123 3.537 31.638 +7NB H17 H17 H H 0 99.535 4.539 30.536 +7NB H18 H18 H H 0 100.603 3.284 28.772 +7NB H19 H19 H H 0 103.307 6.241 29.507 +7NB H20 H20 H H 0 104.407 7.298 27.655 +7NB H21 H21 H H 0 104.221 6.727 26.190 +7NB H22 H22 H H 0 105.238 6.032 27.188 +7NB H23 H23 H H 0 102.771 3.358 23.105 +7NB H24 H24 H H 0 101.718 2.234 23.423 +7NB H25 H25 H H 0 100.879 3.655 21.790 +7NB H26 H26 H H 0 101.038 4.896 22.774 +7NB H27 H27 H H 0 99.974 3.756 23.095 +7NB H28 H28 H H 0 98.785 3.461 26.853 +7NB H29 H29 H H 0 98.592 1.968 27.356 +7NB H30 H30 H H 0 98.112 2.385 25.900 +7NB H31 H31 H H 0 97.245 -1.433 26.231 +7NB H32 H32 H H 0 95.602 -3.055 26.069 +7NB H33 H33 H H 0 98.097 -5.378 23.941 +7NB H34 H34 H H 0 99.743 -3.756 24.096 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7NB CAA C[4](C[4]C[4]HO)(N[4]C[4]C)(H)2{2|H<1>} +7NB CAB C[4](C[4]N[4]HH)2(OH)(H){1|C<3>} +7NB OAE O(C[4]C[4]2H)(H) +7NB CAC C[4](C[4]C[4]HO)(N[4]C[4]C)(H)2{2|H<1>} +7NB NAD N[4](C[4]C[4]HH)2(CCO){1|H<1>,1|O<2>} +7NB C C(N[4]C[4]2)(CN[6]HH)(O) +7NB O O(CN[4]C) +7NB CA C(N[6]C[6]2)(CN[4]O)(H)2 +7NB N N[6](C[6]C[6]HH)2(CCHH){1|N<3>,4|H<1>} +7NB CAN C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +7NB CAM C[6](C[6]N[6]HH)(N[6]C[6]2)(H)2{2|C<3>,2|C<4>,2|H<1>} +7NB CAJ C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +7NB CAK C[6](C[6]N[6]HH)(N[6]C[6]2)(H)2{2|C<3>,2|C<4>,2|H<1>} +7NB NAL N[6](C[6]C[6]HH)2(C[6]C[6]2){1|C<3>,2|N<3>,6|H<1>} +7NB CAO C[6](C[6]N[5a,6]H)(C[6]C[6]H)(N[6]C[6]2){2|C<3>,3|C<4>,4|H<1>} +7NB CAT C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]N[6])(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>,2|C<4>} +7NB NAS N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]N)(C[6]C[6]H){1|C<3>,1|N<3>,2|C<4>} +7NB CAP C[6](C[6]C[5a,6]C)(C[6]C[6]N[6])(H){1|H<1>,1|N<2>,1|N<3>,2|C<4>} +7NB CAQ C[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]H)(CH3){1|N<3>,3|C<3>} +7NB CAX C(C[6]C[5a,6]C[6])(H)3 +7NB CAR C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a])(C[6]C[6]C){1|C<3>,1|C<4>,1|N<3>,2|H<1>} +7NB NAU N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>} +7NB CAV C[5a](C[5a]N[5a,6]N)(N[5a]C[5a,6])(CCHH){2|C<3>} +7NB CAY C(C[5a]C[5a]N[5a])(CH3)(H)2 +7NB CAZ C(CC[5a]HH)(H)3 +7NB CAW C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(NC[5a]C){1|H<1>,2|C<3>} +7NB NBA N(C[5a]N[5a,6]C[5a])(C[5a]N[5a]S[5a])(CH3) +7NB CBB C(NC[5a]2)(H)3 +7NB CBC C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5a]C){1|C<2>,1|C<3>} +7NB NBG N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N){1|C<2>,2|C<3>} +7NB SBD S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>} +7NB CBE C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CN){1|N<3>,2|C<3>} +7NB CBI C(C[5a]C[5a]S[5a])(N) +7NB N1 N(CC[5a]) +7NB CBF C[5a](C[5a]S[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>} +7NB CBH C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|C<2>,1|S<2>,2|C<3>,2|H<1>} +7NB CBJ C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|F<1>,1|H<1>,1|N<2>,2|C<3>} +7NB CBK C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +7NB CBL C[6a](C[6a]C[6a]H)2(F){1|C<3>,2|H<1>} +7NB FBO F(C[6a]C[6a]2) +7NB CBM C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +7NB CBN C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|F<1>,1|H<1>,1|N<2>,2|C<3>} +7NB H1 H(C[4]C[4]N[4]H) +7NB H2 H(C[4]C[4]N[4]H) +7NB H3 H(C[4]C[4]2O) +7NB H4 H(OC[4]) +7NB H5 H(C[4]C[4]N[4]H) +7NB H6 H(C[4]C[4]N[4]H) +7NB H7 H(CN[6]CH) +7NB H8 H(CN[6]CH) +7NB H10 H(C[6]C[6]N[6]H) +7NB H11 H(C[6]C[6]N[6]H) +7NB H12 H(C[6]C[6]N[6]H) +7NB H13 H(C[6]C[6]N[6]H) +7NB H14 H(C[6]C[6]N[6]H) +7NB H15 H(C[6]C[6]N[6]H) +7NB H16 H(C[6]C[6]N[6]H) +7NB H17 H(C[6]C[6]N[6]H) +7NB H18 H(C[6]N[5a,6]C[6]) +7NB H19 H(C[6]C[6]2) +7NB H20 H(CC[6]HH) +7NB H21 H(CC[6]HH) +7NB H22 H(CC[6]HH) +7NB H23 H(CC[5a]CH) +7NB H24 H(CC[5a]CH) +7NB H25 H(CCHH) +7NB H26 H(CCHH) +7NB H27 H(CCHH) +7NB H28 H(CHHN) +7NB H29 H(CHHN) +7NB H30 H(CHHN) +7NB H31 H(C[6a]C[6a]2) +7NB H32 H(C[6a]C[6a]2) +7NB H33 H(C[6a]C[6a]2) +7NB H34 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7NB CAY CAZ SINGLE n 1.516 0.0200 1.516 0.0200 -7NB CAV CAY SINGLE n 1.495 0.0100 1.495 0.0100 -7NB NAU CAV SINGLE y 1.380 0.0149 1.380 0.0149 -7NB CAV CAW DOUBLE y 1.386 0.0200 1.386 0.0200 -7NB CAR NAU DOUBLE y 1.331 0.0100 1.331 0.0100 -7NB CBM CBN DOUBLE y 1.383 0.0100 1.383 0.0100 -7NB CBH CBN SINGLE y 1.391 0.0100 1.391 0.0100 -7NB NBA CBB SINGLE n 1.469 0.0182 1.469 0.0182 -7NB CAW NBA SINGLE n 1.401 0.0200 1.401 0.0200 -7NB NAS CAW SINGLE y 1.395 0.0100 1.395 0.0100 -7NB CBL CBM SINGLE y 1.368 0.0100 1.368 0.0100 -7NB NBA CBC SINGLE n 1.410 0.0200 1.410 0.0200 -7NB CBC NBG DOUBLE y 1.354 0.0165 1.354 0.0165 -7NB CBC SBD SINGLE y 1.695 0.0200 1.695 0.0200 -7NB NBG CBF SINGLE y 1.388 0.0142 1.388 0.0142 -7NB SBD CBE SINGLE y 1.695 0.0200 1.695 0.0200 -7NB CBF CBH SINGLE n 1.473 0.0100 1.473 0.0100 -7NB CBE CBF DOUBLE y 1.399 0.0200 1.399 0.0200 -7NB CBH CBJ DOUBLE y 1.391 0.0100 1.391 0.0100 -7NB CBE CBI SINGLE n 1.425 0.0143 1.425 0.0143 -7NB CBL FBO SINGLE n 1.361 0.0100 1.361 0.0100 -7NB CBK CBL DOUBLE y 1.368 0.0100 1.368 0.0100 -7NB NAS CAR SINGLE y 1.386 0.0100 1.386 0.0100 -7NB CAQ CAR SINGLE y 1.386 0.0100 1.386 0.0100 -7NB CBI N1 TRIPLE n 1.149 0.0200 1.149 0.0200 -7NB CAT NAS SINGLE y 1.376 0.0100 1.376 0.0100 -7NB CBJ CBK SINGLE y 1.383 0.0100 1.383 0.0100 -7NB CAQ CAX SINGLE n 1.501 0.0100 1.501 0.0100 -7NB CAP CAQ DOUBLE y 1.386 0.0100 1.386 0.0100 -7NB CAO CAT DOUBLE y 1.392 0.0137 1.392 0.0137 -7NB CAO CAP SINGLE y 1.385 0.0135 1.385 0.0135 -7NB NAL CAO SINGLE n 1.387 0.0200 1.387 0.0200 -7NB CAK NAL SINGLE n 1.467 0.0100 1.467 0.0100 -7NB CAM NAL SINGLE n 1.467 0.0100 1.467 0.0100 -7NB CAJ CAK SINGLE n 1.511 0.0100 1.511 0.0100 -7NB CAN CAM SINGLE n 1.511 0.0100 1.511 0.0100 -7NB N CAJ SINGLE n 1.463 0.0100 1.463 0.0100 -7NB N CAN SINGLE n 1.463 0.0100 1.463 0.0100 -7NB CA N SINGLE n 1.458 0.0100 1.458 0.0100 -7NB C CA SINGLE n 1.515 0.0145 1.515 0.0145 -7NB CAA NAD SINGLE n 1.478 0.0108 1.478 0.0108 -7NB CAA CAB SINGLE n 1.547 0.0200 1.547 0.0200 -7NB NAD C SINGLE n 1.366 0.0200 1.366 0.0200 -7NB C O DOUBLE n 1.223 0.0130 1.223 0.0130 -7NB CAC NAD SINGLE n 1.478 0.0108 1.478 0.0108 -7NB CAB CAC SINGLE n 1.547 0.0200 1.547 0.0200 -7NB CAB OAE SINGLE n 1.409 0.0100 1.409 0.0100 -7NB CAA H1 SINGLE n 1.089 0.0100 0.973 0.0100 -7NB CAA H2 SINGLE n 1.089 0.0100 0.973 0.0100 -7NB CAB H3 SINGLE n 1.089 0.0100 1.013 0.0200 -7NB OAE H4 SINGLE n 0.970 0.0120 0.864 0.0200 -7NB CAC H5 SINGLE n 1.089 0.0100 0.973 0.0100 -7NB CAC H6 SINGLE n 1.089 0.0100 0.973 0.0100 -7NB CA H7 SINGLE n 1.089 0.0100 0.980 0.0178 -7NB CA H8 SINGLE n 1.089 0.0100 0.980 0.0178 -7NB CAN H10 SINGLE n 1.089 0.0100 0.978 0.0109 -7NB CAN H11 SINGLE n 1.089 0.0100 0.978 0.0109 -7NB CAM H12 SINGLE n 1.089 0.0100 0.980 0.0187 -7NB CAM H13 SINGLE n 1.089 0.0100 0.980 0.0187 -7NB CAJ H14 SINGLE n 1.089 0.0100 0.978 0.0109 -7NB CAJ H15 SINGLE n 1.089 0.0100 0.978 0.0109 -7NB CAK H16 SINGLE n 1.089 0.0100 0.980 0.0187 -7NB CAK H17 SINGLE n 1.089 0.0100 0.980 0.0187 -7NB CAT H18 SINGLE n 1.082 0.0130 0.939 0.0135 -7NB CAP H19 SINGLE n 1.082 0.0130 0.943 0.0168 -7NB CAX H20 SINGLE n 1.089 0.0100 0.971 0.0120 -7NB CAX H21 SINGLE n 1.089 0.0100 0.971 0.0120 -7NB CAX H22 SINGLE n 1.089 0.0100 0.971 0.0120 -7NB CAY H23 SINGLE n 1.089 0.0100 0.982 0.0147 -7NB CAY H24 SINGLE n 1.089 0.0100 0.982 0.0147 -7NB CAZ H25 SINGLE n 1.089 0.0100 0.973 0.0120 -7NB CAZ H26 SINGLE n 1.089 0.0100 0.973 0.0120 -7NB CAZ H27 SINGLE n 1.089 0.0100 0.973 0.0120 -7NB CBB H28 SINGLE n 1.089 0.0100 0.970 0.0149 -7NB CBB H29 SINGLE n 1.089 0.0100 0.970 0.0149 -7NB CBB H30 SINGLE n 1.089 0.0100 0.970 0.0149 -7NB CBJ H31 SINGLE n 1.082 0.0130 0.939 0.0102 -7NB CBK H32 SINGLE n 1.082 0.0130 0.941 0.0154 -7NB CBM H33 SINGLE n 1.082 0.0130 0.941 0.0154 -7NB CBN H34 SINGLE n 1.082 0.0130 0.939 0.0102 +7NB CAY CAZ SINGLE n 1.501 0.0200 1.501 0.0200 +7NB CAV CAY SINGLE n 1.502 0.0139 1.502 0.0139 +7NB NAU CAV SINGLE y 1.344 0.0200 1.344 0.0200 +7NB CAV CAW DOUBLE y 1.379 0.0170 1.379 0.0170 +7NB CAR NAU DOUBLE y 1.368 0.0200 1.368 0.0200 +7NB CBM CBN DOUBLE y 1.383 0.0100 1.383 0.0100 +7NB CBH CBN SINGLE y 1.392 0.0100 1.392 0.0100 +7NB NBA CBB SINGLE n 1.465 0.0117 1.465 0.0117 +7NB CAW NBA SINGLE n 1.406 0.0200 1.406 0.0200 +7NB NAS CAW SINGLE y 1.380 0.0172 1.380 0.0172 +7NB CBL CBM SINGLE y 1.368 0.0109 1.368 0.0109 +7NB NBA CBC SINGLE n 1.369 0.0134 1.369 0.0134 +7NB CBC NBG DOUBLE y 1.322 0.0200 1.322 0.0200 +7NB CBC SBD SINGLE y 1.744 0.0180 1.744 0.0180 +7NB NBG CBF SINGLE y 1.359 0.0200 1.359 0.0200 +7NB SBD CBE SINGLE y 1.730 0.0102 1.730 0.0102 +7NB CBF CBH SINGLE n 1.469 0.0100 1.469 0.0100 +7NB CBE CBF DOUBLE y 1.395 0.0200 1.395 0.0200 +7NB CBH CBJ DOUBLE y 1.392 0.0100 1.392 0.0100 +7NB CBE CBI SINGLE n 1.405 0.0100 1.405 0.0100 +7NB CBL FBO SINGLE n 1.361 0.0124 1.361 0.0124 +7NB CBK CBL DOUBLE y 1.368 0.0109 1.368 0.0109 +7NB NAS CAR SINGLE y 1.397 0.0100 1.397 0.0100 +7NB CAQ CAR SINGLE n 1.408 0.0200 1.408 0.0200 +7NB CBI N1 TRIPLE n 1.145 0.0100 1.145 0.0100 +7NB CAT NAS SINGLE n 1.397 0.0200 1.397 0.0200 +7NB CBJ CBK SINGLE y 1.383 0.0100 1.383 0.0100 +7NB CAQ CAX SINGLE n 1.503 0.0100 1.503 0.0100 +7NB CAP CAQ DOUBLE n 1.358 0.0200 1.358 0.0200 +7NB CAO CAT DOUBLE n 1.416 0.0120 1.416 0.0120 +7NB CAO CAP SINGLE n 1.390 0.0200 1.390 0.0200 +7NB NAL CAO SINGLE n 1.350 0.0163 1.350 0.0163 +7NB CAK NAL SINGLE n 1.469 0.0100 1.469 0.0100 +7NB CAM NAL SINGLE n 1.469 0.0100 1.469 0.0100 +7NB CAJ CAK SINGLE n 1.515 0.0100 1.515 0.0100 +7NB CAN CAM SINGLE n 1.515 0.0100 1.515 0.0100 +7NB N CAJ SINGLE n 1.435 0.0200 1.435 0.0200 +7NB N CAN SINGLE n 1.435 0.0200 1.435 0.0200 +7NB CA N SINGLE n 1.457 0.0100 1.457 0.0100 +7NB C CA SINGLE n 1.515 0.0141 1.515 0.0141 +7NB CAA NAD SINGLE n 1.468 0.0139 1.468 0.0139 +7NB CAA CAB SINGLE n 1.545 0.0200 1.545 0.0200 +7NB NAD C SINGLE n 1.325 0.0100 1.325 0.0100 +7NB C O DOUBLE n 1.222 0.0142 1.222 0.0142 +7NB CAC NAD SINGLE n 1.468 0.0139 1.468 0.0139 +7NB CAB CAC SINGLE n 1.545 0.0200 1.545 0.0200 +7NB CAB OAE SINGLE n 1.409 0.0187 1.409 0.0187 +7NB CAA H1 SINGLE n 1.092 0.0100 0.981 0.0200 +7NB CAA H2 SINGLE n 1.092 0.0100 0.981 0.0200 +7NB CAB H3 SINGLE n 1.092 0.0100 0.998 0.0200 +7NB OAE H4 SINGLE n 0.972 0.0180 0.846 0.0200 +7NB CAC H5 SINGLE n 1.092 0.0100 0.981 0.0200 +7NB CAC H6 SINGLE n 1.092 0.0100 0.981 0.0200 +7NB CA H7 SINGLE n 1.092 0.0100 0.979 0.0184 +7NB CA H8 SINGLE n 1.092 0.0100 0.979 0.0184 +7NB CAN H10 SINGLE n 1.092 0.0100 0.983 0.0115 +7NB CAN H11 SINGLE n 1.092 0.0100 0.983 0.0115 +7NB CAM H12 SINGLE n 1.092 0.0100 0.990 0.0100 +7NB CAM H13 SINGLE n 1.092 0.0100 0.990 0.0100 +7NB CAJ H14 SINGLE n 1.092 0.0100 0.983 0.0115 +7NB CAJ H15 SINGLE n 1.092 0.0100 0.983 0.0115 +7NB CAK H16 SINGLE n 1.092 0.0100 0.990 0.0100 +7NB CAK H17 SINGLE n 1.092 0.0100 0.990 0.0100 +7NB CAT H18 SINGLE n 1.085 0.0150 0.942 0.0180 +7NB CAP H19 SINGLE n 1.085 0.0150 0.945 0.0200 +7NB CAX H20 SINGLE n 1.092 0.0100 0.971 0.0102 +7NB CAX H21 SINGLE n 1.092 0.0100 0.971 0.0102 +7NB CAX H22 SINGLE n 1.092 0.0100 0.971 0.0102 +7NB CAY H23 SINGLE n 1.092 0.0100 0.975 0.0121 +7NB CAY H24 SINGLE n 1.092 0.0100 0.975 0.0121 +7NB CAZ H25 SINGLE n 1.092 0.0100 0.975 0.0134 +7NB CAZ H26 SINGLE n 1.092 0.0100 0.975 0.0134 +7NB CAZ H27 SINGLE n 1.092 0.0100 0.975 0.0134 +7NB CBB H28 SINGLE n 1.092 0.0100 0.973 0.0155 +7NB CBB H29 SINGLE n 1.092 0.0100 0.973 0.0155 +7NB CBB H30 SINGLE n 1.092 0.0100 0.973 0.0155 +7NB CBJ H31 SINGLE n 1.085 0.0150 0.939 0.0118 +7NB CBK H32 SINGLE n 1.085 0.0150 0.942 0.0161 +7NB CBM H33 SINGLE n 1.085 0.0150 0.942 0.0161 +7NB CBN H34 SINGLE n 1.085 0.0150 0.939 0.0118 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -193,149 +274,150 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7NB NAD CAA CAB 86.437 1.50 -7NB NAD CAA H1 113.792 1.50 -7NB NAD CAA H2 113.792 1.50 -7NB CAB CAA H1 115.214 1.50 -7NB CAB CAA H2 115.214 1.50 -7NB H1 CAA H2 110.649 1.50 -7NB CAA CAB CAC 89.015 2.00 -7NB CAA CAB OAE 114.801 3.00 -7NB CAA CAB H3 112.606 2.54 -7NB CAC CAB OAE 114.801 3.00 -7NB CAC CAB H3 112.606 2.54 -7NB OAE CAB H3 109.676 3.00 -7NB CAB OAE H4 107.915 3.00 -7NB NAD CAC CAB 86.437 1.50 -7NB NAD CAC H5 113.792 1.50 -7NB NAD CAC H6 113.792 1.50 -7NB CAB CAC H5 115.214 1.50 -7NB CAB CAC H6 115.214 1.50 -7NB H5 CAC H6 110.649 1.50 -7NB CAA NAD C 120.000 3.00 -7NB CAA NAD CAC 120.000 3.00 -7NB C NAD CAC 120.000 3.00 -7NB CA C NAD 119.159 3.00 -7NB CA C O 119.788 1.50 -7NB NAD C O 121.053 1.60 -7NB N CA C 112.485 2.09 -7NB N CA H7 108.985 1.50 -7NB N CA H8 108.985 1.50 -7NB C CA H7 109.078 1.50 -7NB C CA H8 109.078 1.50 -7NB H7 CA H8 107.885 1.50 -7NB CAJ N CAN 108.582 1.50 -7NB CAJ N CA 110.934 1.50 -7NB CAN N CA 110.934 1.50 -7NB CAM CAN N 110.815 1.50 -7NB CAM CAN H10 109.482 1.50 -7NB CAM CAN H11 109.482 1.50 -7NB N CAN H10 109.491 1.50 -7NB N CAN H11 109.491 1.50 -7NB H10 CAN H11 108.187 1.50 -7NB NAL CAM CAN 110.858 1.50 -7NB NAL CAM H12 109.542 1.50 -7NB NAL CAM H13 109.542 1.50 -7NB CAN CAM H12 109.514 1.50 -7NB CAN CAM H13 109.514 1.50 -7NB H12 CAM H13 108.196 1.50 -7NB CAK CAJ N 110.815 1.50 -7NB CAK CAJ H14 109.482 1.50 -7NB CAK CAJ H15 109.482 1.50 -7NB N CAJ H14 109.491 1.50 -7NB N CAJ H15 109.491 1.50 -7NB H14 CAJ H15 108.187 1.50 -7NB NAL CAK CAJ 110.858 1.50 -7NB NAL CAK H16 109.542 1.50 -7NB NAL CAK H17 109.542 1.50 -7NB CAJ CAK H16 109.514 1.50 -7NB CAJ CAK H17 109.514 1.50 -7NB H16 CAK H17 108.196 1.50 -7NB CAO NAL CAK 123.506 1.63 -7NB CAO NAL CAM 123.506 1.63 -7NB CAK NAL CAM 112.989 2.47 -7NB CAT CAO CAP 119.956 1.64 -7NB CAT CAO NAL 119.927 1.87 -7NB CAP CAO NAL 120.117 1.79 -7NB NAS CAT CAO 119.216 3.00 -7NB NAS CAT H18 120.608 1.50 -7NB CAO CAT H18 120.176 1.50 -7NB CAW NAS CAR 106.794 1.50 -7NB CAW NAS CAT 131.237 1.50 -7NB CAR NAS CAT 121.968 1.50 -7NB CAQ CAP CAO 120.881 1.50 -7NB CAQ CAP H19 118.995 1.50 -7NB CAO CAP H19 120.124 1.50 -7NB CAR CAQ CAX 120.966 1.50 -7NB CAR CAQ CAP 117.839 1.50 -7NB CAX CAQ CAP 121.195 1.66 -7NB CAQ CAX H20 109.466 1.50 -7NB CAQ CAX H21 109.466 1.50 -7NB CAQ CAX H22 109.466 1.50 -7NB H20 CAX H21 109.424 1.50 -7NB H20 CAX H22 109.424 1.50 -7NB H21 CAX H22 109.424 1.50 -7NB NAU CAR NAS 110.132 1.50 -7NB NAU CAR CAQ 129.729 2.13 -7NB NAS CAR CAQ 120.139 1.51 -7NB CAV NAU CAR 106.131 1.50 -7NB CAY CAV NAU 120.171 2.43 -7NB CAY CAV CAW 130.243 2.66 -7NB NAU CAV CAW 109.587 1.50 -7NB CAZ CAY CAV 113.443 2.01 -7NB CAZ CAY H23 108.833 1.50 -7NB CAZ CAY H24 108.833 1.50 -7NB CAV CAY H23 108.823 1.50 -7NB CAV CAY H24 108.823 1.50 -7NB H23 CAY H24 108.101 1.50 -7NB CAY CAZ H25 109.659 1.50 -7NB CAY CAZ H26 109.659 1.50 -7NB CAY CAZ H27 109.659 1.50 -7NB H25 CAZ H26 109.422 1.50 -7NB H25 CAZ H27 109.422 1.50 -7NB H26 CAZ H27 109.422 1.50 -7NB CAV CAW NBA 129.593 2.73 -7NB CAV CAW NAS 107.356 1.50 -7NB NBA CAW NAS 123.051 1.50 -7NB CBB NBA CAW 118.774 2.32 -7NB CBB NBA CBC 118.774 2.32 -7NB CAW NBA CBC 122.453 1.50 -7NB NBA CBB H28 109.470 1.50 -7NB NBA CBB H29 109.470 1.50 -7NB NBA CBB H30 109.470 1.50 -7NB H28 CBB H29 109.391 1.50 -7NB H28 CBB H30 109.391 1.50 -7NB H29 CBB H30 109.391 1.50 -7NB NBA CBC NBG 126.843 2.98 -7NB NBA CBC SBD 124.595 3.00 -7NB NBG CBC SBD 108.562 3.00 -7NB CBC NBG CBF 105.523 1.50 -7NB CBC SBD CBE 108.562 3.00 -7NB SBD CBE CBF 108.562 3.00 -7NB SBD CBE CBI 121.645 3.00 -7NB CBF CBE CBI 129.793 1.75 -7NB CBE CBI N1 178.257 1.50 -7NB NBG CBF CBH 119.702 1.50 -7NB NBG CBF CBE 108.792 1.50 -7NB CBH CBF CBE 131.506 2.56 -7NB CBN CBH CBF 120.842 1.50 -7NB CBN CBH CBJ 118.317 1.50 -7NB CBF CBH CBJ 120.842 1.50 -7NB CBH CBJ CBK 121.044 1.50 -7NB CBH CBJ H31 119.505 1.50 -7NB CBK CBJ H31 119.451 1.50 -7NB CBL CBK CBJ 118.345 1.50 -7NB CBL CBK H32 120.816 1.50 -7NB CBJ CBK H32 120.831 1.50 -7NB CBM CBL FBO 118.538 1.50 -7NB CBM CBL CBK 122.924 1.50 -7NB FBO CBL CBK 118.537 1.50 -7NB CBN CBM CBL 118.345 1.50 -7NB CBN CBM H33 120.831 1.50 -7NB CBL CBM H33 120.816 1.50 -7NB CBM CBN CBH 121.044 1.50 -7NB CBM CBN H34 119.451 1.50 -7NB CBH CBN H34 119.505 1.50 +7NB NAD CAA CAB 86.866 1.50 +7NB NAD CAA H1 114.127 3.00 +7NB NAD CAA H2 114.127 3.00 +7NB CAB CAA H1 114.592 1.50 +7NB CAB CAA H2 114.592 1.50 +7NB H1 CAA H2 110.747 1.50 +7NB CAA CAB CAC 88.960 3.00 +7NB CAA CAB OAE 115.716 1.50 +7NB CAA CAB H3 114.284 1.50 +7NB CAC CAB OAE 115.716 1.50 +7NB CAC CAB H3 114.284 1.50 +7NB OAE CAB H3 109.797 3.00 +7NB CAB OAE H4 108.134 3.00 +7NB NAD CAC CAB 86.866 1.50 +7NB NAD CAC H5 114.127 3.00 +7NB NAD CAC H6 114.127 3.00 +7NB CAB CAC H5 114.592 1.50 +7NB CAB CAC H6 114.592 1.50 +7NB H5 CAC H6 110.747 1.50 +7NB CAA NAD C 132.883 3.00 +7NB CAA NAD CAC 94.234 1.81 +7NB C NAD CAC 132.883 3.00 +7NB CA C NAD 117.766 3.00 +7NB CA C O 120.447 2.75 +7NB NAD C O 121.787 1.50 +7NB N CA C 113.324 1.61 +7NB N CA H7 109.062 1.79 +7NB N CA H8 109.062 1.79 +7NB C CA H7 109.102 1.50 +7NB C CA H8 109.102 1.50 +7NB H7 CA H8 107.977 1.50 +7NB CAJ N CAN 108.598 1.50 +7NB CAJ N CA 110.772 1.55 +7NB CAN N CA 110.772 1.55 +7NB CAM CAN N 110.773 1.50 +7NB CAM CAN H10 108.931 1.50 +7NB CAM CAN H11 108.931 1.50 +7NB N CAN H10 109.441 1.50 +7NB N CAN H11 109.441 1.50 +7NB H10 CAN H11 108.210 1.50 +7NB NAL CAM CAN 110.142 1.50 +7NB NAL CAM H12 109.474 1.50 +7NB NAL CAM H13 109.474 1.50 +7NB CAN CAM H12 109.744 1.50 +7NB CAN CAM H13 109.744 1.50 +7NB H12 CAM H13 108.330 1.50 +7NB CAK CAJ N 110.773 1.50 +7NB CAK CAJ H14 108.931 1.50 +7NB CAK CAJ H15 108.931 1.50 +7NB N CAJ H14 109.441 1.50 +7NB N CAJ H15 109.441 1.50 +7NB H14 CAJ H15 108.210 1.50 +7NB NAL CAK CAJ 110.142 1.50 +7NB NAL CAK H16 109.474 1.50 +7NB NAL CAK H17 109.474 1.50 +7NB CAJ CAK H16 109.744 1.50 +7NB CAJ CAK H17 109.744 1.50 +7NB H16 CAK H17 108.330 1.50 +7NB CAO NAL CAK 122.703 3.00 +7NB CAO NAL CAM 122.703 3.00 +7NB CAK NAL CAM 114.595 1.69 +7NB CAT CAO CAP 119.327 3.00 +7NB CAT CAO NAL 120.228 3.00 +7NB CAP CAO NAL 120.445 1.50 +7NB NAS CAT CAO 119.824 3.00 +7NB NAS CAT H18 119.981 3.00 +7NB CAO CAT H18 120.195 1.50 +7NB CAW NAS CAR 107.508 2.73 +7NB CAW NAS CAT 131.108 3.00 +7NB CAR NAS CAT 121.384 1.50 +7NB CAQ CAP CAO 120.716 3.00 +7NB CAQ CAP H19 118.798 1.50 +7NB CAO CAP H19 120.486 1.50 +7NB CAR CAQ CAX 120.231 3.00 +7NB CAR CAQ CAP 118.637 3.00 +7NB CAX CAQ CAP 121.132 2.31 +7NB CAQ CAX H20 109.472 1.50 +7NB CAQ CAX H21 109.472 1.50 +7NB CAQ CAX H22 109.472 1.50 +7NB H20 CAX H21 109.470 1.50 +7NB H20 CAX H22 109.470 1.50 +7NB H21 CAX H22 109.470 1.50 +7NB NAU CAR NAS 109.533 1.55 +7NB NAU CAR CAQ 130.355 3.00 +7NB NAS CAR CAQ 120.113 1.50 +7NB CAV NAU CAR 105.819 1.50 +7NB CAY CAV NAU 121.244 3.00 +7NB CAY CAV CAW 129.476 3.00 +7NB NAU CAV CAW 109.280 1.50 +7NB CAZ CAY CAV 113.722 3.00 +7NB CAZ CAY H23 108.991 1.50 +7NB CAZ CAY H24 108.991 1.50 +7NB CAV CAY H23 108.850 1.50 +7NB CAV CAY H24 108.850 1.50 +7NB H23 CAY H24 107.771 1.50 +7NB CAY CAZ H25 109.538 1.50 +7NB CAY CAZ H26 109.538 1.50 +7NB CAY CAZ H27 109.538 1.50 +7NB H25 CAZ H26 109.323 2.47 +7NB H25 CAZ H27 109.323 2.47 +7NB H26 CAZ H27 109.323 2.47 +7NB CAV CAW NBA 128.177 3.00 +7NB CAV CAW NAS 107.860 2.19 +7NB NBA CAW NAS 123.963 3.00 +7NB CBB NBA CAW 117.506 1.50 +7NB CBB NBA CBC 118.397 3.00 +7NB CAW NBA CBC 124.097 3.00 +7NB NBA CBB H28 109.499 1.50 +7NB NBA CBB H29 109.499 1.50 +7NB NBA CBB H30 109.499 1.50 +7NB H28 CBB H29 109.405 2.03 +7NB H28 CBB H30 109.405 2.03 +7NB H29 CBB H30 109.405 2.03 +7NB NBA CBC NBG 123.071 3.00 +7NB NBA CBC SBD 123.175 2.04 +7NB NBG CBC SBD 113.754 1.50 +7NB CBC NBG CBF 109.990 1.50 +7NB CBC SBD CBE 97.790 1.50 +7NB SBD CBE CBF 109.735 1.50 +7NB SBD CBE CBI 121.929 1.50 +7NB CBF CBE CBI 128.336 3.00 +7NB CBE CBI N1 180.000 3.00 +7NB NBG CBF CBH 118.669 1.50 +7NB NBG CBF CBE 108.731 3.00 +7NB CBH CBF CBE 132.601 3.00 +7NB CBN CBH CBF 120.840 2.39 +7NB CBN CBH CBJ 118.321 1.50 +7NB CBF CBH CBJ 120.840 2.39 +7NB CBH CBJ CBK 121.049 1.50 +7NB CBH CBJ H31 119.508 1.50 +7NB CBK CBJ H31 119.444 1.50 +7NB CBL CBK CBJ 118.348 1.50 +7NB CBL CBK H32 120.835 1.50 +7NB CBJ CBK H32 120.816 1.50 +7NB CBM CBL FBO 118.557 1.50 +7NB CBM CBL CBK 122.885 1.50 +7NB FBO CBL CBK 118.555 1.50 +7NB CBN CBM CBL 118.348 1.50 +7NB CBN CBM H33 120.816 1.50 +7NB CBL CBM H33 120.835 1.50 +7NB CBM CBN CBH 121.049 1.50 +7NB CBM CBN H34 119.444 1.50 +7NB CBH CBN H34 119.508 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -346,50 +428,50 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7NB sp3_sp3_57 NAD CAA CAB OAE 60.000 10.0 3 -7NB sp2_sp3_4 C NAD CAA CAB 180.000 10.0 6 -7NB sp2_sp3_22 CAO NAL CAM CAN 180.000 10.0 6 -7NB sp3_sp3_16 N CAJ CAK NAL -60.000 10.0 3 -7NB sp2_sp3_16 CAO NAL CAK CAJ 180.000 10.0 6 -7NB sp2_sp2_13 CAT CAO NAL CAK 180.000 5.0 2 -7NB const_sp2_sp2_1 CAP CAO CAT NAS 0.000 5.0 2 -7NB const_69 CAT CAO CAP CAQ 0.000 10.0 2 -7NB const_sp2_sp2_6 CAO CAT NAS CAW 180.000 5.0 2 -7NB const_sp2_sp2_9 NAU CAR NAS CAW 0.000 5.0 2 -7NB const_23 NBA CAW NAS CAR 180.000 10.0 2 -7NB const_18 CAO CAP CAQ CAX 180.000 10.0 2 -7NB sp2_sp3_37 CAR CAQ CAX H20 150.000 10.0 6 -7NB const_16 CAX CAQ CAR NAU 0.000 10.0 2 -7NB sp3_sp3_65 CAA CAB OAE H4 60.000 10.0 3 -7NB sp3_sp3_4 OAE CAB CAC NAD -60.000 10.0 3 -7NB const_31 NAS CAR NAU CAV 0.000 10.0 2 -7NB const_30 CAY CAV NAU CAR 180.000 10.0 2 -7NB sp2_sp3_26 NAU CAV CAY CAZ -90.000 10.0 6 -7NB const_28 CAY CAV CAW NBA 0.000 10.0 2 -7NB sp3_sp3_34 CAV CAY CAZ H25 180.000 10.0 3 -7NB sp2_sp2_2 CAV CAW NBA CBB 0.000 5.0 2 -7NB sp2_sp3_31 CAW NBA CBB H28 0.000 10.0 6 -7NB sp2_sp2_6 NBG CBC NBA CBB 0.000 5.0 2 -7NB const_34 NBA CBC NBG CBF 180.000 10.0 2 -7NB const_64 NBA CBC SBD CBE 180.000 10.0 2 -7NB const_36 CBH CBF NBG CBC 180.000 10.0 2 -7NB const_42 CBI CBE SBD CBC 180.000 10.0 2 -7NB other_tor_1 N1 CBI CBE SBD 90.000 10.0 1 -7NB const_39 CBI CBE CBF NBG 180.000 10.0 2 -7NB sp2_sp2_11 NBG CBF CBH CBN 0.000 5.0 2 -7NB const_65 CBN CBH CBJ CBK 0.000 10.0 2 -7NB const_45 CBF CBH CBN CBM 180.000 10.0 2 -7NB const_59 CBH CBJ CBK CBL 0.000 10.0 2 -7NB const_56 CBJ CBK CBL FBO 180.000 10.0 2 -7NB const_53 FBO CBL CBM CBN 180.000 10.0 2 -7NB sp2_sp3_10 C NAD CAC CAB 180.000 10.0 6 -7NB const_47 CBL CBM CBN CBH 0.000 10.0 2 -7NB sp2_sp2_17 CA C NAD CAA 180.000 5.0 2 -7NB sp2_sp3_47 O C CA N -60.000 10.0 6 -7NB sp3_sp3_50 C CA N CAJ -60.000 10.0 3 -7NB sp3_sp3_11 CAK CAJ N CA 180.000 10.0 3 -7NB sp3_sp3_44 CAM CAN N CA -60.000 10.0 3 -7NB sp3_sp3_25 NAL CAM CAN N 60.000 10.0 3 +7NB sp3_sp3_1 NAD CAA CAB OAE 60.000 10.0 3 +7NB sp2_sp3_1 C NAD CAA CAB 180.000 20.0 6 +7NB sp2_sp3_2 CAO NAL CAM CAN 180.000 20.0 6 +7NB sp3_sp3_2 N CAJ CAK NAL -60.000 10.0 3 +7NB sp2_sp3_3 CAO NAL CAK CAJ 180.000 20.0 6 +7NB sp2_sp2_1 CAT CAO NAL CAK 180.000 5.0 2 +7NB sp2_sp2_2 CAP CAO CAT NAS 0.000 5.0 1 +7NB sp2_sp2_3 CAT CAO CAP CAQ 0.000 5.0 1 +7NB sp2_sp2_4 CAO CAT NAS CAW 180.000 5.0 1 +7NB const_0 NAU CAR NAS CAW 0.000 0.0 1 +7NB const_1 NBA CAW NAS CAR 180.000 0.0 1 +7NB sp2_sp2_5 CAO CAP CAQ CAX 180.000 5.0 1 +7NB sp2_sp3_4 CAR CAQ CAX H20 150.000 20.0 6 +7NB sp2_sp2_6 CAX CAQ CAR NAU 0.000 5.0 1 +7NB sp3_sp3_3 CAA CAB OAE H4 60.000 10.0 3 +7NB sp3_sp3_4 OAE CAB CAC NAD -60.000 10.0 3 +7NB const_2 NAS CAR NAU CAV 0.000 0.0 1 +7NB const_3 CAY CAV NAU CAR 180.000 0.0 1 +7NB sp2_sp3_5 NAU CAV CAY CAZ -90.000 20.0 6 +7NB const_4 CAY CAV CAW NBA 0.000 0.0 1 +7NB sp3_sp3_5 CAV CAY CAZ H25 180.000 10.0 3 +7NB sp2_sp2_7 CAV CAW NBA CBB 0.000 5.0 2 +7NB sp2_sp3_6 CAW NBA CBB H28 0.000 20.0 6 +7NB sp2_sp2_8 NBG CBC NBA CBB 0.000 5.0 2 +7NB const_5 NBA CBC NBG CBF 180.000 0.0 1 +7NB const_6 NBA CBC SBD CBE 180.000 0.0 1 +7NB const_7 CBH CBF NBG CBC 180.000 0.0 1 +7NB const_8 CBI CBE SBD CBC 180.000 0.0 1 +7NB const_9 CBI CBE CBF NBG 180.000 0.0 1 +7NB sp2_sp2_9 NBG CBF CBH CBN 0.000 5.0 2 +7NB const_10 CBN CBH CBJ CBK 0.000 0.0 1 +7NB const_11 CBF CBH CBN CBM 180.000 0.0 1 +7NB const_12 CBH CBJ CBK CBL 0.000 0.0 1 +7NB const_13 CBJ CBK CBL FBO 180.000 0.0 1 +7NB const_14 FBO CBL CBM CBN 180.000 0.0 1 +7NB sp2_sp3_7 C NAD CAC CAB 180.000 20.0 6 +7NB const_15 CBL CBM CBN CBH 0.000 0.0 1 +7NB sp2_sp2_10 CA C NAD CAA 180.000 5.0 2 +7NB sp2_sp3_8 O C CA N -60.000 20.0 6 +7NB sp3_sp3_6 C CA N CAJ -60.000 10.0 3 +7NB sp3_sp3_7 CAK CAJ N CA 180.000 10.0 3 +7NB sp3_sp3_8 CAM CAN N CA -60.000 10.0 3 +7NB sp3_sp3_9 NAL CAM CAN N 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -398,82 +480,133 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -7NB chir_1 CAB OAE CAA CAC both -7NB chir_2 N CA CAJ CAN both +7NB chir_1 CAB OAE CAA CAC both +7NB chir_2 N CA CAJ CAN both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -7NB plan-1 CAO 0.020 -7NB plan-1 CAP 0.020 -7NB plan-1 CAQ 0.020 -7NB plan-1 CAR 0.020 -7NB plan-1 CAT 0.020 -7NB plan-1 CAV 0.020 -7NB plan-1 CAW 0.020 -7NB plan-1 CAX 0.020 -7NB plan-1 CAY 0.020 -7NB plan-1 H18 0.020 -7NB plan-1 H19 0.020 -7NB plan-1 NAL 0.020 -7NB plan-1 NAS 0.020 -7NB plan-1 NAU 0.020 -7NB plan-1 NBA 0.020 -7NB plan-2 CBC 0.020 -7NB plan-2 CBE 0.020 -7NB plan-2 CBF 0.020 -7NB plan-2 CBH 0.020 -7NB plan-2 CBI 0.020 -7NB plan-2 NBA 0.020 -7NB plan-2 NBG 0.020 -7NB plan-2 SBD 0.020 -7NB plan-3 CBF 0.020 -7NB plan-3 CBH 0.020 -7NB plan-3 CBJ 0.020 -7NB plan-3 CBK 0.020 -7NB plan-3 CBL 0.020 -7NB plan-3 CBM 0.020 -7NB plan-3 CBN 0.020 -7NB plan-3 FBO 0.020 -7NB plan-3 H31 0.020 -7NB plan-3 H32 0.020 -7NB plan-3 H33 0.020 -7NB plan-3 H34 0.020 -7NB plan-4 C 0.020 -7NB plan-4 CAA 0.020 -7NB plan-4 CAC 0.020 -7NB plan-4 NAD 0.020 -7NB plan-5 C 0.020 -7NB plan-5 CA 0.020 -7NB plan-5 NAD 0.020 -7NB plan-5 O 0.020 -7NB plan-6 CAK 0.020 -7NB plan-6 CAM 0.020 -7NB plan-6 CAO 0.020 -7NB plan-6 NAL 0.020 -7NB plan-7 CAW 0.020 -7NB plan-7 CBB 0.020 -7NB plan-7 CBC 0.020 -7NB plan-7 NBA 0.020 +7NB plan-1 CAQ 0.020 +7NB plan-1 CAR 0.020 +7NB plan-1 CAT 0.020 +7NB plan-1 CAV 0.020 +7NB plan-1 CAW 0.020 +7NB plan-1 CAY 0.020 +7NB plan-1 NAS 0.020 +7NB plan-1 NAU 0.020 +7NB plan-1 NBA 0.020 +7NB plan-2 CBC 0.020 +7NB plan-2 CBE 0.020 +7NB plan-2 CBF 0.020 +7NB plan-2 CBH 0.020 +7NB plan-2 CBI 0.020 +7NB plan-2 NBA 0.020 +7NB plan-2 NBG 0.020 +7NB plan-2 SBD 0.020 +7NB plan-3 CBF 0.020 +7NB plan-3 CBH 0.020 +7NB plan-3 CBJ 0.020 +7NB plan-3 CBK 0.020 +7NB plan-3 CBL 0.020 +7NB plan-3 CBM 0.020 +7NB plan-3 CBN 0.020 +7NB plan-3 FBO 0.020 +7NB plan-3 H31 0.020 +7NB plan-3 H32 0.020 +7NB plan-3 H33 0.020 +7NB plan-3 H34 0.020 +7NB plan-4 C 0.020 +7NB plan-4 CAA 0.020 +7NB plan-4 CAC 0.020 +7NB plan-4 NAD 0.020 +7NB plan-5 C 0.020 +7NB plan-5 CA 0.020 +7NB plan-5 NAD 0.020 +7NB plan-5 O 0.020 +7NB plan-6 CAK 0.020 +7NB plan-6 CAM 0.020 +7NB plan-6 CAO 0.020 +7NB plan-6 NAL 0.020 +7NB plan-7 CAO 0.020 +7NB plan-7 CAP 0.020 +7NB plan-7 CAT 0.020 +7NB plan-7 NAL 0.020 +7NB plan-8 CAO 0.020 +7NB plan-8 CAT 0.020 +7NB plan-8 H18 0.020 +7NB plan-8 NAS 0.020 +7NB plan-9 CAO 0.020 +7NB plan-9 CAP 0.020 +7NB plan-9 CAQ 0.020 +7NB plan-9 H19 0.020 +7NB plan-10 CAP 0.020 +7NB plan-10 CAQ 0.020 +7NB plan-10 CAR 0.020 +7NB plan-10 CAX 0.020 +7NB plan-11 CAW 0.020 +7NB plan-11 CBB 0.020 +7NB plan-11 CBC 0.020 +7NB plan-11 NBA 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7NB ring-1 CAA NO +7NB ring-1 CAB NO +7NB ring-1 CAC NO +7NB ring-1 NAD NO +7NB ring-2 N NO +7NB ring-2 CAN NO +7NB ring-2 CAM NO +7NB ring-2 CAJ NO +7NB ring-2 CAK NO +7NB ring-2 NAL NO +7NB ring-3 CAO NO +7NB ring-3 CAT NO +7NB ring-3 NAS NO +7NB ring-3 CAP NO +7NB ring-3 CAQ NO +7NB ring-3 CAR NO +7NB ring-4 NAS YES +7NB ring-4 CAR YES +7NB ring-4 NAU YES +7NB ring-4 CAV YES +7NB ring-4 CAW YES +7NB ring-5 CBC YES +7NB ring-5 NBG YES +7NB ring-5 SBD YES +7NB ring-5 CBE YES +7NB ring-5 CBF YES +7NB ring-6 CBH YES +7NB ring-6 CBJ YES +7NB ring-6 CBK YES +7NB ring-6 CBL YES +7NB ring-6 CBM YES +7NB ring-6 CBN YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -7NB InChI InChI 1.03 InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3 -7NB InChIKey InChI 1.03 REQQVBGILUTQNN-UHFFFAOYSA-N -7NB SMILES_CANONICAL CACTVS 3.385 CCc1nc2n(cc(cc2C)N3CCN(CC3)CC(=O)N4CC(O)C4)c1N(C)c5sc(C#N)c(n5)c6ccc(F)cc6 -7NB SMILES CACTVS 3.385 CCc1nc2n(cc(cc2C)N3CCN(CC3)CC(=O)N4CC(O)C4)c1N(C)c5sc(C#N)c(n5)c6ccc(F)cc6 -7NB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CCc1c(n2cc(cc(c2n1)C)N3CCN(CC3)CC(=O)N4CC(C4)O)N(C)c5nc(c(s5)C#N)c6ccc(cc6)F -7NB SMILES "OpenEye OEToolkits" 2.0.6 CCc1c(n2cc(cc(c2n1)C)N3CCN(CC3)CC(=O)N4CC(C4)O)N(C)c5nc(c(s5)C#N)c6ccc(cc6)F +7NB InChI InChI 1.03 "InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3" +7NB InChIKey InChI 1.03 REQQVBGILUTQNN-UHFFFAOYSA-N +7NB SMILES_CANONICAL CACTVS 3.385 "CCc1nc2n(cc(cc2C)N3CCN(CC3)CC(=O)N4CC(O)C4)c1N(C)c5sc(C#N)c(n5)c6ccc(F)cc6" +7NB SMILES CACTVS 3.385 "CCc1nc2n(cc(cc2C)N3CCN(CC3)CC(=O)N4CC(O)C4)c1N(C)c5sc(C#N)c(n5)c6ccc(F)cc6" +7NB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1c(n2cc(cc(c2n1)C)N3CCN(CC3)CC(=O)N4CC(C4)O)N(C)c5nc(c(s5)C#N)c6ccc(cc6)F" +7NB SMILES "OpenEye OEToolkits" 2.0.6 "CCc1c(n2cc(cc(c2n1)C)N3CCN(CC3)CC(=O)N4CC(C4)O)N(C)c5nc(c(s5)C#N)c6ccc(cc6)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7NB acedrg 243 "dictionary generator" -7NB acedrg_database 11 "data source" -7NB rdkit 2017.03.2 "Chemoinformatics tool" -7NB refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7NB acedrg 326 "dictionary generator" +7NB acedrg_database 12 "data source" +7NB rdkit 2023.03.3 "Chemoinformatics tool" +7NB servalcat 0.4.120 'optimization tool' diff --git a/7/7OE.cif b/7/7OE.cif index b8ecbb70a..3ee6de753 100644 --- a/7/7OE.cif +++ b/7/7OE.cif @@ -7,184 +7,264 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -7OE 7OE 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine NON-POLYMER 74 42 . +7OE 7OE "4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine" NON-POLYMER 74 42 . data_comp_7OE loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7OE C15 C CH2 0 6.308 2.676 -20.883 -7OE C14 C CH2 0 7.105 3.132 -22.130 -7OE C16 C CR16 0 -2.270 3.726 -26.039 -7OE C17 C CR16 0 -3.580 3.619 -26.549 -7OE C13 C CH2 0 5.419 2.572 -24.000 -7OE C12 C CH1 0 6.667 2.161 -23.224 -7OE C11 C CH1 0 5.488 1.490 -21.382 -7OE C10 C CH2 0 4.136 1.845 -21.993 -7OE C01 C CR66 0 2.126 3.834 -23.567 -7OE C02 C CR66 0 1.386 5.041 -23.657 -7OE C03 C CR6 0 3.278 6.251 -23.035 -7OE C04 C CR6 0 3.503 3.940 -23.188 -7OE C05 C CR16 0 1.433 2.621 -23.863 -7OE C06 C CR6 0 -0.558 3.744 -24.291 -7OE C07 C CR6 0 0.025 4.983 -24.029 -7OE C08 C CR6 0 -1.988 3.610 -24.695 -7OE C09 C CH2 0 4.968 7.596 -22.002 -7OE C18 C CR16 0 -4.619 3.393 -25.705 -7OE C19 C CR66 0 -4.406 3.262 -24.311 -7OE C20 C CR66 0 -3.086 3.366 -23.762 -7OE C21 C CR16 0 -5.517 3.026 -23.465 -7OE C22 C CR16 0 -5.364 2.892 -22.109 -7OE C23 C CR6 0 -4.104 2.986 -21.537 -7OE C24 C CR6 0 -2.973 3.216 -22.307 -7OE C25 C CT 0 5.165 9.061 -21.638 -7OE C26 C CH2 0 4.162 9.509 -20.562 -7OE C27 C CH2 0 3.793 10.928 -20.949 -7OE C28 C CH2 0 3.798 10.924 -22.449 -7OE C29 C CH2 0 6.197 10.542 -23.313 -7OE C30 C CH2 0 7.260 9.759 -22.593 -7OE C31 C CH2 0 6.626 9.364 -21.276 -7OE C32 C CSP 0 -1.699 3.301 -21.641 -7OE C33 C CSP 0 -0.716 3.228 -20.945 -7OE F01 F F 0 -0.705 6.113 -24.122 -7OE F23 F F 0 -3.991 2.850 -20.202 -7OE N01 N NRD6 0 1.989 6.243 -23.387 -7OE N02 N NRD6 0 4.040 5.151 -22.938 -7OE N03 N NRD6 0 0.155 2.592 -24.211 -7OE N04 N NR6 0 4.307 2.836 -23.070 -7OE N05 N NT1 0 6.366 0.955 -22.436 -7OE N06 N NT 0 4.903 9.988 -22.811 -7OE O01 O O2 0 3.779 7.464 -22.799 -7OE H1 H H 0 6.911 2.403 -20.161 -7OE H2 H H 0 5.722 3.392 -20.559 -7OE H3 H H 0 6.880 4.055 -22.373 -7OE H4 H H 0 8.070 3.067 -21.973 -7OE H5 H H 0 -1.558 3.884 -26.644 -7OE H6 H H 0 -3.736 3.704 -27.476 -7OE H7 H H 0 5.609 3.373 -24.523 -7OE H8 H H 0 5.166 1.858 -24.614 -7OE H9 H H 0 7.412 1.983 -23.844 -7OE H10 H H 0 5.376 0.823 -20.666 -7OE H11 H H 0 3.551 2.207 -21.302 -7OE H12 H H 0 3.720 1.040 -22.356 -7OE H13 H H 0 1.903 1.806 -23.810 -7OE H14 H H 0 4.885 7.066 -21.180 -7OE H15 H H 0 5.746 7.275 -22.506 -7OE H16 H H 0 -5.495 3.321 -26.051 -7OE H17 H H 0 -6.375 2.961 -23.839 -7OE H18 H H 0 -6.110 2.737 -21.570 -7OE H19 H H 0 3.379 8.936 -20.560 -7OE H20 H H 0 4.569 9.484 -19.682 -7OE H21 H H 0 4.455 11.547 -20.590 -7OE H22 H H 0 2.911 11.145 -20.594 -7OE H23 H H 0 3.973 11.830 -22.807 -7OE H24 H H 0 2.935 10.597 -22.806 -7OE H25 H H 0 6.270 10.419 -24.292 -7OE H26 H H 0 6.268 11.507 -23.103 -7OE H27 H H 0 8.052 10.302 -22.424 -7OE H28 H H 0 7.511 8.958 -23.088 -7OE H29 H H 0 6.678 10.089 -20.633 -7OE H30 H H 0 7.059 8.581 -20.901 -7OE H31 H H 0 0.020 3.244 -20.328 -7OE H32 H H 0 7.073 0.506 -22.149 +7OE C15 C1 C CH2 0 3.431 0.685 -2.502 +7OE C14 C2 C CH2 0 3.688 2.023 -1.747 +7OE C16 C3 C CR16 0 -6.136 -0.842 -0.070 +7OE C17 C4 C CR16 0 -7.428 -1.385 -0.022 +7OE C13 C5 C CH2 0 1.299 3.157 -1.924 +7OE C12 C6 C CH1 0 2.748 3.039 -2.432 +7OE C11 C7 C CH1 0 2.345 1.036 -3.543 +7OE C10 C8 C CH2 0 0.874 0.975 -3.095 +7OE C01 C9 C CR66 0 -1.377 0.685 -0.826 +7OE C02 C10 C CR66 0 -1.910 0.274 0.419 +7OE C03 C11 C CR6 0 -0.079 1.154 1.535 +7OE C04 C12 C CR6 0 -0.121 1.406 -0.779 +7OE C05 C13 C CR16 0 -2.172 0.390 -1.949 +7OE C06 C14 C CR6 0 -3.842 -0.633 -0.740 +7OE C07 C15 C CR6 0 -3.144 -0.406 0.443 +7OE C08 C16 C CR6 0 -5.129 -1.390 -0.833 +7OE C09 C17 C CH2 0 1.810 1.910 2.915 +7OE C18 C18 C CR16 0 -7.696 -2.528 -0.690 +7OE C19 C19 C CR66 0 -6.690 -3.174 -1.440 +7OE C20 C20 C CR66 0 -5.373 -2.628 -1.527 +7OE C21 C21 C CR16 0 -7.025 -4.376 -2.103 +7OE C22 C22 C CR16 0 -6.104 -5.065 -2.835 +7OE C23 C23 C CR6 0 -4.821 -4.578 -2.948 +7OE C24 C24 C CR6 0 -4.423 -3.400 -2.341 +7OE C25 C25 C CT 0 2.878 0.834 3.241 +7OE C26 C26 C CH2 0 2.675 0.183 4.618 +7OE C27 C27 C CH2 0 3.542 0.969 5.587 +7OE C28 C28 C CH2 0 4.753 1.351 4.772 +7OE C29 C29 C CH2 0 5.088 1.284 2.269 +7OE C30 C30 C CH2 0 4.593 -0.034 1.713 +7OE C31 C31 C CH2 0 3.129 -0.162 2.099 +7OE C32 C32 C CSP 0 -3.042 -3.087 -2.569 +7OE C33 C33 C CSP 0 -1.884 -2.922 -2.780 +7OE F01 F1 F F 0 -3.637 -0.820 1.637 +7OE F23 F2 F F 0 -3.933 -5.273 -3.680 +7OE N01 N1 N N20 0 -1.244 0.513 1.597 +7OE N02 N2 N N20 0 0.499 1.567 0.401 +7OE N03 N3 N N20 0 -3.306 -0.268 -1.918 +7OE N04 N4 N NH0 0 0.585 1.844 -1.917 +7OE N05 N5 N N31 0 2.647 2.456 -3.779 +7OE N06 N6 N N30 0 4.183 1.571 3.414 +7OE O01 O1 O O 0 0.481 1.311 2.745 +7OE H1 H1 H H 0 4.245 0.383 -2.950 +7OE H2 H2 H H 0 3.126 -0.010 -1.885 +7OE H3 H3 H H 0 3.483 1.929 -0.796 +7OE H4 H4 H H 0 4.620 2.298 -1.849 +7OE H5 H5 H H 0 -5.977 -0.026 0.375 +7OE H6 H6 H H 0 -8.104 -0.961 0.483 +7OE H7 H7 H H 0 1.308 3.533 -1.030 +7OE H8 H8 H H 0 0.815 3.772 -2.497 +7OE H9 H9 H H 0 3.173 3.929 -2.475 +7OE H10 H10 H H 0 2.478 0.515 -4.372 +7OE H11 H11 H H 0 0.307 1.248 -3.834 +7OE H12 H12 H H 0 0.651 0.056 -2.873 +7OE H13 H13 H H 0 -1.860 0.657 -2.789 +7OE H14 H14 H H 0 1.776 2.563 3.646 +7OE H15 H15 H H 0 2.077 2.395 2.105 +7OE H16 H16 H H 0 -8.557 -2.912 -0.637 +7OE H17 H17 H H 0 -7.904 -4.719 -2.025 +7OE H18 H18 H H 0 -6.345 -5.862 -3.263 +7OE H19 H19 H H 0 2.947 -0.747 4.609 +7OE H20 H20 H H 0 1.744 0.228 4.885 +7OE H21 H21 H H 0 3.078 1.762 5.909 +7OE H22 H22 H H 0 3.799 0.422 6.350 +7OE H23 H23 H H 0 5.171 2.180 5.116 +7OE H24 H24 H H 0 5.426 0.624 4.772 +7OE H25 H25 H H 0 6.032 1.213 2.562 +7OE H26 H26 H H 0 5.020 2.001 1.590 +7OE H27 H27 H H 0 5.111 -0.772 2.079 +7OE H28 H28 H H 0 4.694 -0.049 0.744 +7OE H29 H29 H H 0 2.937 -1.070 2.380 +7OE H30 H30 H H 0 2.570 0.042 1.336 +7OE H31 H31 H H 0 -0.965 -2.790 -2.946 +7OE H32 H32 H H 0 3.339 2.626 -4.334 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7OE C15 C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]HH)(H)2{1|C<4>,1|N<3>,4|H<1>} +7OE C14 C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,6]HH)(H)2{1|C<4>,1|N<3>,4|H<1>} +7OE C16 C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +7OE C17 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){3|C<3>} +7OE C13 C[6](C[5,6]N[5,6]C[5]H)(N[6]C[6a]C[6])(H)2{1|C<3>,1|N<2>,2|C<4>,5|H<1>} +7OE C12 C[5,6](N[5,6]C[5,6]H)(C[5]C[5]HH)(C[6]N[6]HH)(H){1|C<3>,1|C<4>,3|H<1>} +7OE C11 C[5,6](N[5,6]C[5,6]H)(C[5]C[5]HH)(C[6]N[6]HH)(H){1|C<3>,1|C<4>,3|H<1>} +7OE C10 C[6](C[5,6]N[5,6]C[5]H)(N[6]C[6a]C[6])(H)2{1|C<3>,1|N<2>,2|C<4>,5|H<1>} +7OE C01 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6a]N[6])(C[6a]N[6a]H){1|F<1>,2|C<3>,2|C<4>} +7OE C02 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]F)(N[6a]C[6a]){1|C<3>,1|H<1>,1|N<3>,1|O<2>,2|N<2>} +7OE C03 C[6a](N[6a]C[6a,6a])(N[6a]C[6a])(OC){1|N<3>,2|C<3>} +7OE C04 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(N[6]C[6]2){1|C<3>,1|O<2>,2|C<4>,2|N<2>,5|H<1>} +7OE C05 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(H){1|N<3>,2|C<3>,2|N<2>} +7OE C06 C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]F)(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +7OE C07 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]N[6a])(F){5|C<3>} +7OE C08 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(C[6a]C[6a]H){1|C<2>,1|F<1>,1|H<1>,5|C<3>} +7OE C09 C(C[5,5]N[5,5]C[5]2)(OC[6a])(H)2 +7OE C18 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +7OE C19 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{1|C<2>,2|H<1>,3|C<3>} +7OE C20 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]2)(C[6a]C[6a]C){1|F<1>,1|N<2>,3|C<3>,3|H<1>} +7OE C21 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|F<1>,1|H<1>,3|C<3>} +7OE C22 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]F)(H){1|C<2>,2|C<3>} +7OE C23 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(F){1|H<1>,2|C<3>} +7OE C24 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]F)(CC){1|H<1>,4|C<3>} +7OE C25 C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)2(CHHO){8|H<1>} +7OE C26 C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]HH)(H)2{2|C<4>,4|H<1>} +7OE C27 C[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)(H)2{3|C<4>} +7OE C28 C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(H)2{3|C<4>,4|H<1>} +7OE C29 C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(H)2{3|C<4>,4|H<1>} +7OE C30 C[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)(H)2{3|C<4>} +7OE C31 C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]HH)(H)2{2|C<4>,4|H<1>} +7OE C32 C(C[6a]C[6a,6a]C[6a])(CH) +7OE C33 C(CC[6a])(H) +7OE F01 F(C[6a]C[6a,6a]C[6a]) +7OE F23 F(C[6a]C[6a]2) +7OE N01 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]O){1|F<1>,3|C<3>} +7OE N02 N[6a](C[6a]C[6a,6a]N[6])(C[6a]N[6a]O){2|C<3>,2|C<4>} +7OE N03 N[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2){1|F<1>,4|C<3>} +7OE N04 N[6](C[6a]C[6a,6a]N[6a])(C[6]C[5,6]HH)2{1|N<3>,2|C<4>,2|H<1>,3|C<3>} +7OE N05 N[5,6](C[5,6]C[5]C[6]H)2(H){1|N<3>,8|H<1>} +7OE N06 N[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)2{8|H<1>} +7OE O01 O(C[6a]N[6a]2)(CC[5,5]HH) +7OE H1 H(C[5]C[5,6]C[5]H) +7OE H2 H(C[5]C[5,6]C[5]H) +7OE H3 H(C[5]C[5,6]C[5]H) +7OE H4 H(C[5]C[5,6]C[5]H) +7OE H5 H(C[6a]C[6a]2) +7OE H6 H(C[6a]C[6a]2) +7OE H7 H(C[6]C[5,6]N[6]H) +7OE H8 H(C[6]C[5,6]N[6]H) +7OE H9 H(C[5,6]N[5,6]C[5]C[6]) +7OE H10 H(C[5,6]N[5,6]C[5]C[6]) +7OE H11 H(C[6]C[5,6]N[6]H) +7OE H12 H(C[6]C[5,6]N[6]H) +7OE H13 H(C[6a]C[6a,6a]N[6a]) +7OE H14 H(CC[5,5]HO) +7OE H15 H(CC[5,5]HO) +7OE H16 H(C[6a]C[6a,6a]C[6a]) +7OE H17 H(C[6a]C[6a,6a]C[6a]) +7OE H18 H(C[6a]C[6a]2) +7OE H19 H(C[5]C[5,5]C[5]H) +7OE H20 H(C[5]C[5,5]C[5]H) +7OE H21 H(C[5]C[5]2H) +7OE H22 H(C[5]C[5]2H) +7OE H23 H(C[5]N[5,5]C[5]H) +7OE H24 H(C[5]N[5,5]C[5]H) +7OE H25 H(C[5]N[5,5]C[5]H) +7OE H26 H(C[5]N[5,5]C[5]H) +7OE H27 H(C[5]C[5]2H) +7OE H28 H(C[5]C[5]2H) +7OE H29 H(C[5]C[5,5]C[5]H) +7OE H30 H(C[5]C[5,5]C[5]H) +7OE H31 H(CC) +7OE H32 H(N[5,6]C[5,6]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7OE C16 C17 DOUBLE y 1.407 0.0100 1.407 0.0100 -7OE C17 C18 SINGLE y 1.357 0.0100 1.357 0.0100 -7OE C16 C08 SINGLE y 1.373 0.0100 1.373 0.0100 -7OE C18 C19 DOUBLE y 1.415 0.0105 1.415 0.0105 -7OE C06 C08 SINGLE n 1.491 0.0100 1.491 0.0100 -7OE C08 C20 DOUBLE y 1.426 0.0169 1.426 0.0169 -7OE C05 N03 DOUBLE y 1.318 0.0104 1.318 0.0104 -7OE C06 N03 SINGLE y 1.346 0.0115 1.346 0.0115 -7OE C01 C05 SINGLE y 1.414 0.0200 1.414 0.0200 -7OE C06 C07 DOUBLE y 1.387 0.0114 1.387 0.0114 -7OE C19 C20 SINGLE y 1.425 0.0121 1.425 0.0121 -7OE C19 C21 SINGLE y 1.415 0.0105 1.415 0.0105 -7OE C20 C24 SINGLE y 1.431 0.0185 1.431 0.0185 -7OE C13 N04 SINGLE n 1.469 0.0100 1.469 0.0100 -7OE C13 C12 SINGLE n 1.517 0.0200 1.517 0.0200 -7OE C02 C07 SINGLE y 1.411 0.0100 1.411 0.0100 -7OE C07 F01 SINGLE n 1.348 0.0100 1.348 0.0100 -7OE C01 C02 DOUBLE y 1.421 0.0106 1.421 0.0106 -7OE C01 C04 SINGLE y 1.429 0.0121 1.429 0.0121 -7OE C29 N06 SINGLE n 1.493 0.0100 1.493 0.0100 -7OE C29 C30 SINGLE n 1.504 0.0200 1.504 0.0200 -7OE C04 N04 SINGLE n 1.364 0.0191 1.364 0.0191 -7OE C10 N04 SINGLE n 1.469 0.0100 1.469 0.0100 -7OE C02 N01 SINGLE y 1.370 0.0100 1.370 0.0100 +7OE C16 C17 DOUBLE y 1.404 0.0100 1.404 0.0100 +7OE C17 C18 SINGLE y 1.359 0.0120 1.359 0.0120 +7OE C16 C08 SINGLE y 1.372 0.0100 1.372 0.0100 +7OE C18 C19 DOUBLE y 1.415 0.0121 1.415 0.0121 +7OE C06 C08 SINGLE n 1.490 0.0100 1.490 0.0100 +7OE C08 C20 DOUBLE y 1.425 0.0106 1.425 0.0106 +7OE C05 N03 DOUBLE y 1.311 0.0100 1.311 0.0100 +7OE C06 N03 SINGLE y 1.345 0.0133 1.345 0.0133 +7OE C01 C05 SINGLE y 1.403 0.0107 1.403 0.0107 +7OE C06 C07 DOUBLE y 1.387 0.0127 1.387 0.0127 +7OE C19 C20 SINGLE y 1.424 0.0118 1.424 0.0118 +7OE C19 C21 SINGLE y 1.415 0.0121 1.415 0.0121 +7OE C20 C24 SINGLE y 1.427 0.0200 1.427 0.0200 +7OE C13 N04 SINGLE n 1.469 0.0135 1.469 0.0135 +7OE C13 C12 SINGLE n 1.524 0.0143 1.524 0.0143 +7OE C02 C07 SINGLE y 1.410 0.0103 1.410 0.0103 +7OE C07 F01 SINGLE n 1.356 0.0100 1.356 0.0100 +7OE C01 C02 DOUBLE y 1.418 0.0100 1.418 0.0100 +7OE C01 C04 SINGLE y 1.427 0.0175 1.427 0.0175 +7OE C29 N06 SINGLE n 1.477 0.0143 1.477 0.0143 +7OE C29 C30 SINGLE n 1.516 0.0193 1.516 0.0193 +7OE C04 N04 SINGLE n 1.394 0.0110 1.394 0.0110 +7OE C10 N04 SINGLE n 1.469 0.0135 1.469 0.0135 +7OE C02 N01 SINGLE y 1.379 0.0162 1.379 0.0162 7OE C04 N02 DOUBLE y 1.339 0.0118 1.339 0.0118 -7OE C21 C22 DOUBLE y 1.367 0.0106 1.367 0.0106 -7OE C28 N06 SINGLE n 1.493 0.0100 1.493 0.0100 -7OE C25 N06 SINGLE n 1.512 0.0185 1.512 0.0185 -7OE C11 C10 SINGLE n 1.517 0.0200 1.517 0.0200 -7OE C30 C31 SINGLE n 1.517 0.0200 1.517 0.0200 -7OE C03 N02 SINGLE y 1.328 0.0113 1.328 0.0113 -7OE C27 C28 SINGLE n 1.504 0.0200 1.504 0.0200 -7OE C03 N01 DOUBLE y 1.327 0.0114 1.327 0.0114 -7OE C03 O01 SINGLE n 1.330 0.0100 1.330 0.0100 -7OE C12 N05 SINGLE n 1.474 0.0159 1.474 0.0159 -7OE C14 C12 SINGLE n 1.524 0.0163 1.524 0.0163 -7OE C11 N05 SINGLE n 1.474 0.0159 1.474 0.0159 -7OE C24 C32 SINGLE n 1.438 0.0108 1.438 0.0108 -7OE C23 C24 DOUBLE y 1.381 0.0100 1.381 0.0100 -7OE C09 O01 SINGLE n 1.432 0.0125 1.432 0.0125 -7OE C15 C11 SINGLE n 1.524 0.0163 1.524 0.0163 -7OE C22 C23 SINGLE y 1.380 0.0128 1.380 0.0128 -7OE C09 C25 SINGLE n 1.517 0.0161 1.517 0.0161 -7OE C25 C31 SINGLE n 1.535 0.0114 1.535 0.0114 -7OE C25 C26 SINGLE n 1.535 0.0114 1.535 0.0114 -7OE C32 C33 TRIPLE n 1.177 0.0144 1.177 0.0144 -7OE C23 F23 SINGLE n 1.346 0.0104 1.346 0.0104 -7OE C26 C27 SINGLE n 1.517 0.0200 1.517 0.0200 -7OE C15 C14 SINGLE n 1.546 0.0122 1.546 0.0122 -7OE C15 H1 SINGLE n 1.089 0.0100 0.980 0.0188 -7OE C15 H2 SINGLE n 1.089 0.0100 0.980 0.0188 -7OE C14 H3 SINGLE n 1.089 0.0100 0.980 0.0188 -7OE C14 H4 SINGLE n 1.089 0.0100 0.980 0.0188 -7OE C16 H5 SINGLE n 1.082 0.0130 0.947 0.0100 -7OE C17 H6 SINGLE n 1.082 0.0130 0.944 0.0158 -7OE C13 H7 SINGLE n 1.089 0.0100 0.975 0.0156 -7OE C13 H8 SINGLE n 1.089 0.0100 0.975 0.0156 -7OE C12 H9 SINGLE n 1.089 0.0100 0.985 0.0128 -7OE C11 H10 SINGLE n 1.089 0.0100 0.985 0.0128 -7OE C10 H11 SINGLE n 1.089 0.0100 0.975 0.0156 -7OE C10 H12 SINGLE n 1.089 0.0100 0.975 0.0156 -7OE C05 H13 SINGLE n 1.082 0.0130 0.943 0.0200 -7OE C09 H14 SINGLE n 1.089 0.0100 0.981 0.0167 -7OE C09 H15 SINGLE n 1.089 0.0100 0.981 0.0167 -7OE C18 H16 SINGLE n 1.082 0.0130 0.944 0.0192 -7OE C21 H17 SINGLE n 1.082 0.0130 0.938 0.0105 -7OE C22 H18 SINGLE n 1.082 0.0130 0.934 0.0100 -7OE C26 H19 SINGLE n 1.089 0.0100 0.970 0.0100 -7OE C26 H20 SINGLE n 1.089 0.0100 0.970 0.0100 -7OE C27 H21 SINGLE n 1.089 0.0100 0.975 0.0172 -7OE C27 H22 SINGLE n 1.089 0.0100 0.975 0.0172 -7OE C28 H23 SINGLE n 1.089 0.0100 0.990 0.0100 -7OE C28 H24 SINGLE n 1.089 0.0100 0.990 0.0100 -7OE C29 H25 SINGLE n 1.089 0.0100 0.990 0.0100 -7OE C29 H26 SINGLE n 1.089 0.0100 0.990 0.0100 -7OE C30 H27 SINGLE n 1.089 0.0100 0.975 0.0172 -7OE C30 H28 SINGLE n 1.089 0.0100 0.975 0.0172 -7OE C31 H29 SINGLE n 1.089 0.0100 0.970 0.0100 -7OE C31 H30 SINGLE n 1.089 0.0100 0.970 0.0100 -7OE C33 H31 SINGLE n 1.048 0.0100 0.940 0.0200 -7OE N05 H32 SINGLE n 1.036 0.0160 0.888 0.0200 +7OE C21 C22 DOUBLE y 1.366 0.0100 1.366 0.0100 +7OE C28 N06 SINGLE n 1.477 0.0143 1.477 0.0143 +7OE C25 N06 SINGLE n 1.501 0.0148 1.501 0.0148 +7OE C11 C10 SINGLE n 1.524 0.0143 1.524 0.0143 +7OE C30 C31 SINGLE n 1.517 0.0100 1.517 0.0100 +7OE C03 N02 SINGLE y 1.330 0.0122 1.330 0.0122 +7OE C27 C28 SINGLE n 1.516 0.0193 1.516 0.0193 +7OE C03 N01 DOUBLE y 1.330 0.0124 1.330 0.0124 +7OE C03 O01 SINGLE n 1.333 0.0112 1.333 0.0112 +7OE C12 N05 SINGLE n 1.469 0.0100 1.469 0.0100 +7OE C14 C12 SINGLE n 1.536 0.0135 1.536 0.0135 +7OE C11 N05 SINGLE n 1.469 0.0100 1.469 0.0100 +7OE C24 C32 SINGLE n 1.434 0.0100 1.434 0.0100 +7OE C23 C24 DOUBLE y 1.381 0.0122 1.381 0.0122 +7OE C09 O01 SINGLE n 1.435 0.0199 1.435 0.0199 +7OE C15 C11 SINGLE n 1.536 0.0135 1.536 0.0135 +7OE C22 C23 SINGLE y 1.380 0.0154 1.380 0.0154 +7OE C09 C25 SINGLE n 1.525 0.0160 1.525 0.0160 +7OE C25 C31 SINGLE n 1.524 0.0100 1.524 0.0100 +7OE C25 C26 SINGLE n 1.524 0.0100 1.524 0.0100 +7OE C32 C33 TRIPLE n 1.188 0.0100 1.188 0.0100 +7OE C23 F23 SINGLE n 1.344 0.0112 1.344 0.0112 +7OE C26 C27 SINGLE n 1.517 0.0100 1.517 0.0100 +7OE C15 C14 SINGLE n 1.547 0.0151 1.547 0.0151 +7OE C15 H1 SINGLE n 1.092 0.0100 0.977 0.0200 +7OE C15 H2 SINGLE n 1.092 0.0100 0.977 0.0200 +7OE C14 H3 SINGLE n 1.092 0.0100 0.977 0.0200 +7OE C14 H4 SINGLE n 1.092 0.0100 0.977 0.0200 +7OE C16 H5 SINGLE n 1.085 0.0150 0.943 0.0100 +7OE C17 H6 SINGLE n 1.085 0.0150 0.944 0.0162 +7OE C13 H7 SINGLE n 1.092 0.0100 0.971 0.0191 +7OE C13 H8 SINGLE n 1.092 0.0100 0.971 0.0191 +7OE C12 H9 SINGLE n 1.092 0.0100 0.988 0.0138 +7OE C11 H10 SINGLE n 1.092 0.0100 0.988 0.0138 +7OE C10 H11 SINGLE n 1.092 0.0100 0.971 0.0191 +7OE C10 H12 SINGLE n 1.092 0.0100 0.971 0.0191 +7OE C05 H13 SINGLE n 1.085 0.0150 0.940 0.0183 +7OE C09 H14 SINGLE n 1.092 0.0100 0.981 0.0102 +7OE C09 H15 SINGLE n 1.092 0.0100 0.981 0.0102 +7OE C18 H16 SINGLE n 1.085 0.0150 0.944 0.0200 +7OE C21 H17 SINGLE n 1.085 0.0150 0.947 0.0162 +7OE C22 H18 SINGLE n 1.085 0.0150 0.936 0.0134 +7OE C26 H19 SINGLE n 1.092 0.0100 0.969 0.0100 +7OE C26 H20 SINGLE n 1.092 0.0100 0.969 0.0100 +7OE C27 H21 SINGLE n 1.092 0.0100 0.974 0.0166 +7OE C27 H22 SINGLE n 1.092 0.0100 0.974 0.0166 +7OE C28 H23 SINGLE n 1.092 0.0100 0.990 0.0100 +7OE C28 H24 SINGLE n 1.092 0.0100 0.990 0.0100 +7OE C29 H25 SINGLE n 1.092 0.0100 0.990 0.0100 +7OE C29 H26 SINGLE n 1.092 0.0100 0.990 0.0100 +7OE C30 H27 SINGLE n 1.092 0.0100 0.974 0.0166 +7OE C30 H28 SINGLE n 1.092 0.0100 0.974 0.0166 +7OE C31 H29 SINGLE n 1.092 0.0100 0.969 0.0100 +7OE C31 H30 SINGLE n 1.092 0.0100 0.969 0.0100 +7OE C33 H31 SINGLE n 1.044 0.0220 0.943 0.0200 +7OE N05 H32 SINGLE n 1.018 0.0520 0.896 0.0200 loop_ _chem_comp_angle.comp_id @@ -193,156 +273,156 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7OE C11 C15 C14 104.138 1.50 -7OE C11 C15 H1 110.757 1.50 -7OE C11 C15 H2 110.757 1.50 -7OE C14 C15 H1 110.963 1.50 -7OE C14 C15 H2 110.963 1.50 -7OE H1 C15 H2 109.100 1.50 -7OE C12 C14 C15 104.138 1.50 -7OE C12 C14 H3 110.757 1.50 -7OE C12 C14 H4 110.757 1.50 -7OE C15 C14 H3 110.963 1.50 -7OE C15 C14 H4 110.963 1.50 -7OE H3 C14 H4 109.100 1.50 -7OE C17 C16 C08 121.354 1.50 -7OE C17 C16 H5 119.386 1.50 -7OE C08 C16 H5 119.259 1.50 -7OE C16 C17 C18 119.608 1.50 -7OE C16 C17 H6 120.302 1.50 -7OE C18 C17 H6 120.090 1.50 -7OE N04 C13 C12 109.465 1.87 -7OE N04 C13 H7 109.337 1.50 -7OE N04 C13 H8 109.337 1.50 -7OE C12 C13 H7 109.446 1.50 -7OE C12 C13 H8 109.446 1.50 -7OE H7 C13 H8 108.243 1.50 -7OE C13 C12 N05 109.737 2.48 -7OE C13 C12 C14 114.614 3.00 -7OE C13 C12 H9 109.725 1.82 -7OE N05 C12 C14 102.591 1.95 -7OE N05 C12 H9 109.673 1.63 -7OE C14 C12 H9 109.877 1.87 -7OE C10 C11 N05 109.737 2.48 -7OE C10 C11 C15 114.614 3.00 -7OE C10 C11 H10 109.725 1.82 -7OE N05 C11 C15 102.591 1.95 -7OE N05 C11 H10 109.673 1.63 -7OE C15 C11 H10 109.877 1.87 -7OE N04 C10 C11 109.465 1.87 -7OE N04 C10 H11 109.337 1.50 -7OE N04 C10 H12 109.337 1.50 -7OE C11 C10 H11 109.446 1.50 -7OE C11 C10 H12 109.446 1.50 -7OE H11 C10 H12 108.243 1.50 -7OE C05 C01 C02 118.634 2.01 -7OE C05 C01 C04 122.388 1.75 -7OE C02 C01 C04 118.978 1.50 -7OE C07 C02 C01 119.814 1.79 -7OE C07 C02 N01 118.918 1.50 -7OE C01 C02 N01 121.268 1.50 -7OE N02 C03 N01 123.190 1.50 -7OE N02 C03 O01 118.383 3.00 -7OE N01 C03 O01 118.427 3.00 -7OE C01 C04 N04 120.904 1.50 -7OE C01 C04 N02 120.448 1.65 -7OE N04 C04 N02 118.649 1.50 -7OE N03 C05 C01 122.780 1.50 -7OE N03 C05 H13 118.665 1.50 -7OE C01 C05 H13 118.555 1.50 -7OE C08 C06 N03 116.737 1.50 -7OE C08 C06 C07 122.497 1.62 -7OE N03 C06 C07 120.766 1.50 -7OE C06 C07 C02 119.834 1.50 -7OE C06 C07 F01 120.019 1.50 -7OE C02 C07 F01 120.147 1.50 -7OE C16 C08 C06 119.411 1.50 -7OE C16 C08 C20 118.948 1.50 -7OE C06 C08 C20 121.641 2.15 -7OE O01 C09 C25 107.798 2.27 -7OE O01 C09 H14 109.812 1.50 -7OE O01 C09 H15 109.812 1.50 -7OE C25 C09 H14 109.454 1.50 -7OE C25 C09 H15 109.454 1.50 -7OE H14 C09 H15 108.490 1.59 -7OE C17 C18 C19 120.751 1.50 -7OE C17 C18 H16 119.739 1.50 -7OE C19 C18 H16 119.511 1.50 -7OE C18 C19 C20 120.081 1.50 -7OE C18 C19 C21 119.540 1.50 -7OE C20 C19 C21 120.379 1.50 -7OE C08 C20 C19 119.258 1.50 -7OE C08 C20 C24 121.488 2.52 -7OE C19 C20 C24 119.254 1.50 -7OE C19 C21 C22 120.807 1.50 -7OE C19 C21 H17 119.564 1.50 -7OE C22 C21 H17 119.628 1.50 -7OE C21 C22 C23 119.009 1.50 -7OE C21 C22 H18 120.497 1.50 -7OE C23 C22 H18 120.494 1.50 -7OE C24 C23 C22 120.141 1.50 -7OE C24 C23 F23 120.327 1.50 -7OE C22 C23 F23 119.531 1.50 -7OE C20 C24 C32 119.529 1.50 -7OE C20 C24 C23 120.408 1.50 -7OE C32 C24 C23 120.063 1.50 -7OE N06 C25 C09 112.134 2.01 -7OE N06 C25 C31 104.544 2.17 -7OE N06 C25 C26 104.544 2.17 -7OE C09 C25 C31 113.078 2.77 -7OE C09 C25 C26 113.078 2.77 -7OE C31 C25 C26 116.412 3.00 -7OE C25 C26 C27 104.607 1.50 -7OE C25 C26 H19 110.841 1.50 -7OE C25 C26 H20 110.841 1.50 -7OE C27 C26 H19 111.152 1.50 -7OE C27 C26 H20 111.152 1.50 -7OE H19 C26 H20 108.960 1.50 -7OE C28 C27 C26 104.800 1.98 -7OE C28 C27 H21 110.664 2.37 -7OE C28 C27 H22 110.664 2.37 -7OE C26 C27 H21 108.246 3.00 -7OE C26 C27 H22 108.246 3.00 -7OE H21 C27 H22 108.234 3.00 -7OE N06 C28 C27 104.974 1.78 -7OE N06 C28 H23 110.538 1.50 -7OE N06 C28 H24 110.538 1.50 -7OE C27 C28 H23 111.019 1.50 -7OE C27 C28 H24 111.019 1.50 -7OE H23 C28 H24 109.037 1.50 -7OE N06 C29 C30 104.974 1.78 -7OE N06 C29 H25 110.538 1.50 -7OE N06 C29 H26 110.538 1.50 -7OE C30 C29 H25 111.019 1.50 -7OE C30 C29 H26 111.019 1.50 -7OE H25 C29 H26 109.037 1.50 -7OE C29 C30 C31 104.800 1.98 -7OE C29 C30 H27 110.664 2.37 -7OE C29 C30 H28 110.664 2.37 -7OE C31 C30 H27 108.246 3.00 -7OE C31 C30 H28 108.246 3.00 -7OE H27 C30 H28 108.234 3.00 -7OE C30 C31 C25 104.607 1.50 -7OE C30 C31 H29 111.152 1.50 -7OE C30 C31 H30 111.152 1.50 -7OE C25 C31 H29 110.841 1.50 -7OE C25 C31 H30 110.841 1.50 -7OE H29 C31 H30 108.960 1.50 -7OE C24 C32 C33 177.922 1.50 +7OE C11 C15 C14 104.155 1.50 +7OE C11 C15 H1 110.705 2.91 +7OE C11 C15 H2 110.705 2.91 +7OE C14 C15 H1 110.779 3.00 +7OE C14 C15 H2 110.779 3.00 +7OE H1 C15 H2 109.590 3.00 +7OE C12 C14 C15 104.155 1.50 +7OE C12 C14 H3 110.705 2.91 +7OE C12 C14 H4 110.705 2.91 +7OE C15 C14 H3 110.779 3.00 +7OE C15 C14 H4 110.779 3.00 +7OE H3 C14 H4 109.590 3.00 +7OE C17 C16 C08 121.264 1.50 +7OE C17 C16 H5 119.271 1.50 +7OE C08 C16 H5 119.465 1.50 +7OE C16 C17 C18 119.668 1.50 +7OE C16 C17 H6 120.267 1.50 +7OE C18 C17 H6 120.065 1.50 +7OE N04 C13 C12 109.923 3.00 +7OE N04 C13 H7 109.319 1.50 +7OE N04 C13 H8 109.319 1.50 +7OE C12 C13 H7 109.381 1.50 +7OE C12 C13 H8 109.381 1.50 +7OE H7 C13 H8 108.204 1.50 +7OE C13 C12 N05 109.475 3.00 +7OE C13 C12 C14 113.900 3.00 +7OE C13 C12 H9 110.055 2.35 +7OE N05 C12 C14 102.730 3.00 +7OE N05 C12 H9 109.791 2.66 +7OE C14 C12 H9 109.766 3.00 +7OE C10 C11 N05 109.475 3.00 +7OE C10 C11 C15 113.900 3.00 +7OE C10 C11 H10 110.055 2.35 +7OE N05 C11 C15 102.730 3.00 +7OE N05 C11 H10 109.791 2.66 +7OE C15 C11 H10 109.766 3.00 +7OE N04 C10 C11 109.923 3.00 +7OE N04 C10 H11 109.319 1.50 +7OE N04 C10 H12 109.319 1.50 +7OE C11 C10 H11 109.381 1.50 +7OE C11 C10 H12 109.381 1.50 +7OE H11 C10 H12 108.204 1.50 +7OE C05 C01 C02 117.359 1.50 +7OE C05 C01 C04 123.329 3.00 +7OE C02 C01 C04 119.312 1.59 +7OE C07 C02 C01 118.687 2.06 +7OE C07 C02 N01 119.716 1.50 +7OE C01 C02 N01 121.596 1.50 +7OE N02 C03 N01 123.386 2.35 +7OE N02 C03 O01 118.289 3.00 +7OE N01 C03 O01 118.324 3.00 +7OE C01 C04 N04 121.365 1.50 +7OE C01 C04 N02 121.139 1.50 +7OE N04 C04 N02 117.496 1.50 +7OE N03 C05 C01 123.323 3.00 +7OE N03 C05 H13 118.255 1.50 +7OE C01 C05 H13 118.422 2.05 +7OE C08 C06 N03 116.306 1.50 +7OE C08 C06 C07 122.237 2.44 +7OE N03 C06 C07 121.457 1.50 +7OE C06 C07 C02 120.552 1.50 +7OE C06 C07 F01 120.245 1.50 +7OE C02 C07 F01 119.204 1.50 +7OE C16 C08 C06 119.394 2.50 +7OE C16 C08 C20 118.983 1.50 +7OE C06 C08 C20 121.622 3.00 +7OE O01 C09 C25 107.203 3.00 +7OE O01 C09 H14 109.837 1.50 +7OE O01 C09 H15 109.837 1.50 +7OE C25 C09 H14 109.555 1.50 +7OE C25 C09 H15 109.555 1.50 +7OE H14 C09 H15 108.297 1.59 +7OE C17 C18 C19 120.711 1.50 +7OE C17 C18 H16 119.763 1.50 +7OE C19 C18 H16 119.526 1.50 +7OE C18 C19 C20 120.151 1.50 +7OE C18 C19 C21 119.286 1.51 +7OE C20 C19 C21 120.563 1.50 +7OE C08 C20 C19 119.222 1.50 +7OE C08 C20 C24 122.101 3.00 +7OE C19 C20 C24 118.676 1.50 +7OE C19 C21 C22 121.073 1.50 +7OE C19 C21 H17 119.481 1.50 +7OE C22 C21 H17 119.446 1.50 +7OE C21 C22 C23 119.001 1.50 +7OE C21 C22 H18 120.510 1.50 +7OE C23 C22 H18 120.489 1.50 +7OE C24 C23 C22 120.226 1.61 +7OE C24 C23 F23 120.275 1.50 +7OE C22 C23 F23 119.499 1.50 +7OE C20 C24 C32 119.778 2.98 +7OE C20 C24 C23 120.461 1.50 +7OE C32 C24 C23 119.761 1.86 +7OE N06 C25 C09 111.335 3.00 +7OE N06 C25 C31 104.588 3.00 +7OE N06 C25 C26 104.588 3.00 +7OE C09 C25 C31 112.703 3.00 +7OE C09 C25 C26 112.703 3.00 +7OE C31 C25 C26 112.980 1.78 +7OE C25 C26 C27 105.157 1.50 +7OE C25 C26 H19 110.719 1.50 +7OE C25 C26 H20 110.719 1.50 +7OE C27 C26 H19 110.988 1.50 +7OE C27 C26 H20 110.988 1.50 +7OE H19 C26 H20 109.312 1.50 +7OE C28 C27 C26 104.808 3.00 +7OE C28 C27 H21 110.694 1.50 +7OE C28 C27 H22 110.694 1.50 +7OE C26 C27 H21 111.100 1.50 +7OE C26 C27 H22 111.100 1.50 +7OE H21 C27 H22 108.841 2.20 +7OE N06 C28 C27 104.646 3.00 +7OE N06 C28 H23 110.626 1.50 +7OE N06 C28 H24 110.626 1.50 +7OE C27 C28 H23 111.073 1.50 +7OE C27 C28 H24 111.073 1.50 +7OE H23 C28 H24 108.941 1.50 +7OE N06 C29 C30 104.646 3.00 +7OE N06 C29 H25 110.626 1.50 +7OE N06 C29 H26 110.626 1.50 +7OE C30 C29 H25 111.073 1.50 +7OE C30 C29 H26 111.073 1.50 +7OE H25 C29 H26 108.941 1.50 +7OE C29 C30 C31 104.808 3.00 +7OE C29 C30 H27 110.694 1.50 +7OE C29 C30 H28 110.694 1.50 +7OE C31 C30 H27 111.100 1.50 +7OE C31 C30 H28 111.100 1.50 +7OE H27 C30 H28 108.841 2.20 +7OE C30 C31 C25 105.157 1.50 +7OE C30 C31 H29 110.988 1.50 +7OE C30 C31 H30 110.988 1.50 +7OE C25 C31 H29 110.719 1.50 +7OE C25 C31 H30 110.719 1.50 +7OE H29 C31 H30 109.312 1.50 +7OE C24 C32 C33 180.000 3.00 7OE C32 C33 H31 180.000 3.00 -7OE C02 N01 C03 118.643 1.50 -7OE C04 N02 C03 117.474 1.50 -7OE C05 N03 C06 118.172 1.50 -7OE C13 N04 C04 122.605 3.00 -7OE C13 N04 C10 114.791 1.50 -7OE C04 N04 C10 122.605 3.00 -7OE C12 N05 C11 107.317 3.00 -7OE C12 N05 H32 115.083 3.00 -7OE C11 N05 H32 115.083 3.00 -7OE C29 N06 C28 118.438 3.00 -7OE C29 N06 C25 108.987 2.83 -7OE C28 N06 C25 108.987 2.83 -7OE C03 O01 C09 117.287 1.50 +7OE C02 N01 C03 117.035 1.50 +7OE C04 N02 C03 117.531 1.50 +7OE C05 N03 C06 118.622 1.50 +7OE C13 N04 C04 121.911 3.00 +7OE C13 N04 C10 116.178 2.69 +7OE C04 N04 C10 121.911 3.00 +7OE C12 N05 C11 108.544 3.00 +7OE C12 N05 H32 112.975 3.00 +7OE C11 N05 H32 112.975 3.00 +7OE C29 N06 C28 113.897 1.50 +7OE C29 N06 C25 109.065 3.00 +7OE C28 N06 C25 109.065 3.00 +7OE C03 O01 C09 117.578 1.50 loop_ _chem_comp_tor.comp_id @@ -354,53 +434,51 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7OE sp3_sp3_133 C12 C14 C15 C11 180.000 10.0 3 -7OE sp3_sp3_25 C10 C11 C15 C14 -60.000 10.0 3 -7OE const_sp2_sp2_8 O01 C03 N01 C02 180.000 5.0 2 -7OE const_10 O01 C03 N02 C04 180.000 10.0 2 -7OE sp2_sp2_9 N02 C03 O01 C09 180.000 5.0 2 -7OE const_11 C01 C04 N02 C03 0.000 10.0 2 -7OE sp2_sp2_5 C01 C04 N04 C13 180.000 5.0 2 -7OE const_17 C01 C05 N03 C06 0.000 10.0 2 -7OE const_24 C08 C06 C07 F01 0.000 10.0 2 -7OE sp2_sp2_3 N03 C06 C08 C16 0.000 5.0 2 -7OE const_20 C08 C06 N03 C05 180.000 10.0 2 -7OE const_45 C16 C08 C20 C19 0.000 10.0 2 -7OE sp3_sp3_106 O01 C09 C25 N06 180.000 10.0 3 -7OE sp3_sp3_103 C25 C09 O01 C03 180.000 10.0 3 -7OE const_37 C17 C18 C19 C20 0.000 10.0 2 -7OE const_41 C18 C19 C20 C08 0.000 10.0 2 -7OE const_71 C18 C19 C21 C22 180.000 10.0 2 -7OE const_52 C08 C20 C24 C32 0.000 10.0 2 -7OE sp3_sp3_34 C13 C12 C14 C15 180.000 10.0 3 -7OE const_61 C19 C21 C22 C23 0.000 10.0 2 -7OE const_58 C21 C22 C23 F23 180.000 10.0 2 -7OE const_56 F23 C23 C24 C32 0.000 10.0 2 -7OE other_tor_1 C33 C32 C24 C20 90.000 10.0 1 -7OE sp3_sp3_127 C09 C25 C26 C27 60.000 10.0 3 -7OE sp3_sp3_121 C09 C25 C31 C30 -60.000 10.0 3 -7OE sp3_sp3_42 C09 C25 N06 C29 -60.000 10.0 3 -7OE sp3_sp3_61 C25 C26 C27 C28 -60.000 10.0 3 -7OE sp3_sp3_52 C26 C27 C28 N06 60.000 10.0 3 -7OE sp3_sp3_47 C27 C28 N06 C29 60.000 10.0 3 -7OE sp3_sp3_76 N06 C29 C30 C31 60.000 10.0 3 -7OE sp3_sp3_71 C30 C29 N06 C28 60.000 10.0 3 -7OE sp3_sp3_85 C29 C30 C31 C25 -60.000 10.0 3 -7OE const_67 C06 C08 C16 C17 180.000 10.0 2 -7OE const_29 C08 C16 C17 C18 0.000 10.0 2 -7OE other_tor_3 C24 C32 C33 H31 180.000 10.0 1 -7OE const_33 C16 C17 C18 C19 0.000 10.0 2 -7OE sp2_sp3_4 C04 N04 C13 C12 180.000 10.0 6 -7OE sp3_sp3_94 N05 C12 C13 N04 180.000 10.0 3 -7OE sp3_sp3_16 C13 C12 N05 C11 60.000 10.0 3 -7OE sp3_sp3_10 C10 C11 N05 C12 -60.000 10.0 3 -7OE sp3_sp3_1 N04 C10 C11 N05 60.000 10.0 3 -7OE sp2_sp3_7 C13 N04 C10 C11 0.000 10.0 6 -7OE const_76 C05 C01 C04 N04 0.000 10.0 2 -7OE const_13 C02 C01 C05 N03 0.000 10.0 2 -7OE const_sp2_sp2_1 C05 C01 C02 C07 0.000 5.0 2 -7OE const_26 C01 C02 C07 F01 180.000 10.0 2 -7OE const_sp2_sp2_6 C07 C02 N01 C03 180.000 5.0 2 +7OE sp3_sp3_1 C12 C14 C15 C11 180.000 10.0 3 +7OE sp3_sp3_2 C10 C11 C15 C14 -60.000 10.0 3 +7OE const_0 O01 C03 N01 C02 180.000 0.0 1 +7OE const_1 O01 C03 N02 C04 180.000 0.0 1 +7OE sp2_sp2_1 N02 C03 O01 C09 180.000 5.0 2 +7OE const_2 C01 C04 N02 C03 0.000 0.0 1 +7OE sp2_sp2_2 C01 C04 N04 C13 180.000 5.0 2 +7OE const_3 C01 C05 N03 C06 0.000 0.0 1 +7OE const_4 C08 C06 C07 F01 0.000 0.0 1 +7OE sp2_sp2_3 N03 C06 C08 C16 0.000 5.0 2 +7OE const_5 C08 C06 N03 C05 180.000 0.0 1 +7OE const_6 C16 C08 C20 C19 0.000 0.0 1 +7OE sp3_sp3_3 O01 C09 C25 N06 180.000 10.0 3 +7OE sp2_sp3_1 C25 C09 O01 C03 180.000 20.0 3 +7OE const_7 C17 C18 C19 C20 0.000 0.0 1 +7OE const_8 C18 C19 C20 C08 0.000 0.0 1 +7OE const_9 C18 C19 C21 C22 180.000 0.0 1 +7OE const_10 C08 C20 C24 C32 0.000 0.0 1 +7OE sp3_sp3_4 C13 C12 C14 C15 180.000 10.0 3 +7OE const_11 C19 C21 C22 C23 0.000 0.0 1 +7OE const_12 C21 C22 C23 F23 180.000 0.0 1 +7OE const_13 F23 C23 C24 C32 0.000 0.0 1 +7OE sp3_sp3_5 C09 C25 C26 C27 60.000 10.0 3 +7OE sp3_sp3_6 C09 C25 C31 C30 -60.000 10.0 3 +7OE sp3_sp3_7 C09 C25 N06 C29 -60.000 10.0 3 +7OE sp3_sp3_8 C25 C26 C27 C28 -60.000 10.0 3 +7OE sp3_sp3_9 C26 C27 C28 N06 60.000 10.0 3 +7OE sp3_sp3_10 C27 C28 N06 C29 60.000 10.0 3 +7OE sp3_sp3_11 N06 C29 C30 C31 60.000 10.0 3 +7OE sp3_sp3_12 C30 C29 N06 C28 60.000 10.0 3 +7OE sp3_sp3_13 C29 C30 C31 C25 -60.000 10.0 3 +7OE const_14 C06 C08 C16 C17 180.000 0.0 1 +7OE const_15 C08 C16 C17 C18 0.000 0.0 1 +7OE const_16 C16 C17 C18 C19 0.000 0.0 1 +7OE sp2_sp3_2 C04 N04 C13 C12 180.000 20.0 6 +7OE sp3_sp3_14 N05 C12 C13 N04 180.000 10.0 3 +7OE sp3_sp3_15 C13 C12 N05 C11 60.000 10.0 3 +7OE sp3_sp3_16 C10 C11 N05 C12 -60.000 10.0 3 +7OE sp3_sp3_17 N04 C10 C11 N05 60.000 10.0 3 +7OE sp2_sp3_3 C13 N04 C10 C11 0.000 20.0 6 +7OE const_17 C05 C01 C04 N04 0.000 0.0 1 +7OE const_18 C02 C01 C05 N03 0.000 0.0 1 +7OE const_19 C05 C01 C02 C07 0.000 0.0 1 +7OE const_20 C01 C02 C07 F01 180.000 0.0 1 +7OE const_21 C07 C02 N01 C03 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -426,38 +504,101 @@ _chem_comp_plane_atom.dist_esd 7OE plan-1 C03 0.020 7OE plan-1 C04 0.020 7OE plan-1 C05 0.020 -7OE plan-1 C06 0.020 7OE plan-1 C07 0.020 -7OE plan-1 C08 0.020 -7OE plan-1 F01 0.020 -7OE plan-1 H13 0.020 7OE plan-1 N01 0.020 7OE plan-1 N02 0.020 -7OE plan-1 N03 0.020 7OE plan-1 N04 0.020 7OE plan-1 O01 0.020 +7OE plan-2 C01 0.020 +7OE plan-2 C02 0.020 +7OE plan-2 C04 0.020 +7OE plan-2 C05 0.020 7OE plan-2 C06 0.020 +7OE plan-2 C07 0.020 7OE plan-2 C08 0.020 -7OE plan-2 C16 0.020 -7OE plan-2 C17 0.020 -7OE plan-2 C18 0.020 -7OE plan-2 C19 0.020 -7OE plan-2 C20 0.020 -7OE plan-2 C21 0.020 -7OE plan-2 C22 0.020 -7OE plan-2 C23 0.020 -7OE plan-2 C24 0.020 -7OE plan-2 C32 0.020 -7OE plan-2 F23 0.020 -7OE plan-2 H16 0.020 -7OE plan-2 H17 0.020 -7OE plan-2 H18 0.020 -7OE plan-2 H5 0.020 -7OE plan-2 H6 0.020 -7OE plan-3 C04 0.020 -7OE plan-3 C10 0.020 -7OE plan-3 C13 0.020 -7OE plan-3 N04 0.020 +7OE plan-2 F01 0.020 +7OE plan-2 H13 0.020 +7OE plan-2 N01 0.020 +7OE plan-2 N03 0.020 +7OE plan-3 C06 0.020 +7OE plan-3 C08 0.020 +7OE plan-3 C16 0.020 +7OE plan-3 C17 0.020 +7OE plan-3 C18 0.020 +7OE plan-3 C19 0.020 +7OE plan-3 C20 0.020 +7OE plan-3 C21 0.020 +7OE plan-3 C24 0.020 +7OE plan-3 H16 0.020 +7OE plan-3 H5 0.020 +7OE plan-3 H6 0.020 +7OE plan-4 C08 0.020 +7OE plan-4 C18 0.020 +7OE plan-4 C19 0.020 +7OE plan-4 C20 0.020 +7OE plan-4 C21 0.020 +7OE plan-4 C22 0.020 +7OE plan-4 C23 0.020 +7OE plan-4 C24 0.020 +7OE plan-4 C32 0.020 +7OE plan-4 F23 0.020 +7OE plan-4 H17 0.020 +7OE plan-4 H18 0.020 +7OE plan-5 C04 0.020 +7OE plan-5 C10 0.020 +7OE plan-5 C13 0.020 +7OE plan-5 N04 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7OE ring-1 C15 NO +7OE ring-1 C14 NO +7OE ring-1 C12 NO +7OE ring-1 C11 NO +7OE ring-1 N05 NO +7OE ring-2 C01 YES +7OE ring-2 C02 YES +7OE ring-2 C03 YES +7OE ring-2 C04 YES +7OE ring-2 N01 YES +7OE ring-2 N02 YES +7OE ring-3 C01 YES +7OE ring-3 C02 YES +7OE ring-3 C05 YES +7OE ring-3 C06 YES +7OE ring-3 C07 YES +7OE ring-3 N03 YES +7OE ring-4 C16 YES +7OE ring-4 C17 YES +7OE ring-4 C08 YES +7OE ring-4 C18 YES +7OE ring-4 C19 YES +7OE ring-4 C20 YES +7OE ring-5 C19 YES +7OE ring-5 C20 YES +7OE ring-5 C21 YES +7OE ring-5 C22 YES +7OE ring-5 C23 YES +7OE ring-5 C24 YES +7OE ring-6 C25 NO +7OE ring-6 C26 NO +7OE ring-6 C27 NO +7OE ring-6 C28 NO +7OE ring-6 N06 NO +7OE ring-7 C25 NO +7OE ring-7 C29 NO +7OE ring-7 C30 NO +7OE ring-7 C31 NO +7OE ring-7 N06 NO +7OE ring-8 C13 NO +7OE ring-8 C12 NO +7OE ring-8 C11 NO +7OE ring-8 C10 NO +7OE ring-8 N04 NO +7OE ring-8 N05 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -465,20 +606,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -7OE SMILES ACDLabs 12.01 C#Cc1c2c(ccc1F)cccc2c1ncc2c(nc(nc2N2CC3CCC(N3)C2)OCC23CCCN3CCC2)c1F -7OE InChI InChI 1.03 InChI=1S/C33H32F2N6O/c1-2-23-26(34)11-8-20-6-3-7-24(27(20)23)29-28(35)30-25(16-36-29)31(40-17-21-9-10-22(18-40)37-21)39-32(38-30)42-19-33-12-4-14-41(33)15-5-13-33/h1,3,6-8,11,16,21-22,37H,4-5,9-10,12-15,17-19H2/t21-,22+ -7OE InChIKey InChI 1.03 ZTNYCXFMFVBHIY-SZPZYZBQSA-N -7OE SMILES_CANONICAL CACTVS 3.385 Fc1ccc2cccc(c3ncc4c(nc(OCC56CCCN5CCC6)nc4c3F)N7C[C@@H]8CC[C@H](C7)N8)c2c1C#C -7OE SMILES CACTVS 3.385 Fc1ccc2cccc(c3ncc4c(nc(OCC56CCCN5CCC6)nc4c3F)N7C[CH]8CC[CH](C7)N8)c2c1C#C -7OE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C#Cc1c(ccc2c1c(ccc2)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CCC6)N7C[C@H]8CC[C@@H](C7)N8)F)F -7OE SMILES "OpenEye OEToolkits" 2.0.7 C#Cc1c(ccc2c1c(ccc2)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CCC6)N7CC8CCC(C7)N8)F)F +7OE SMILES ACDLabs 12.01 "C#Cc1c2c(ccc1F)cccc2c1ncc2c(nc(nc2N2CC3CCC(N3)C2)OCC23CCCN3CCC2)c1F" +7OE InChI InChI 1.03 "InChI=1S/C33H32F2N6O/c1-2-23-26(34)11-8-20-6-3-7-24(27(20)23)29-28(35)30-25(16-36-29)31(40-17-21-9-10-22(18-40)37-21)39-32(38-30)42-19-33-12-4-14-41(33)15-5-13-33/h1,3,6-8,11,16,21-22,37H,4-5,9-10,12-15,17-19H2/t21-,22+" +7OE InChIKey InChI 1.03 ZTNYCXFMFVBHIY-SZPZYZBQSA-N +7OE SMILES_CANONICAL CACTVS 3.385 "Fc1ccc2cccc(c3ncc4c(nc(OCC56CCCN5CCC6)nc4c3F)N7C[C@@H]8CC[C@H](C7)N8)c2c1C#C" +7OE SMILES CACTVS 3.385 "Fc1ccc2cccc(c3ncc4c(nc(OCC56CCCN5CCC6)nc4c3F)N7C[CH]8CC[CH](C7)N8)c2c1C#C" +7OE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C#Cc1c(ccc2c1c(ccc2)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CCC6)N7C[C@H]8CC[C@@H](C7)N8)F)F" +7OE SMILES "OpenEye OEToolkits" 2.0.7 "C#Cc1c(ccc2c1c(ccc2)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CCC6)N7CC8CCC(C7)N8)F)F" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7OE acedrg 243 "dictionary generator" -7OE acedrg_database 11 "data source" -7OE rdkit 2017.03.2 "Chemoinformatics tool" -7OE refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7OE acedrg 326 "dictionary generator" +7OE acedrg_database 12 "data source" +7OE rdkit 2023.03.3 "Chemoinformatics tool" +7OE servalcat 0.4.120 'optimization tool' diff --git a/7/7PP.cif b/7/7PP.cif index 774bf524e..26d1e0ff5 100644 --- a/7/7PP.cif +++ b/7/7PP.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,137 +7,197 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -7PP 7PP "5-{2-amino-4-chloro-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-methylpent-4-yn-2-ol" NON-POLYMER 53 29 . -# +7PP 7PP "5-{2-amino-4-chloro-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-methylpent-4-yn-2-ol" NON-POLYMER 53 29 . + data_comp_7PP -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7PP CL CL CL 0 -0.879 8.432 27.609 -7PP C1 C CR6 0 -0.553 9.315 26.162 -7PP N5 N NRD6 0 -1.591 9.717 25.441 -7PP C21 C CR6 0 -1.351 10.421 24.285 -7PP N4 N NH2 0 -2.426 10.812 23.581 -7PP N3 N NRD6 0 -0.139 10.756 23.790 -7PP C20 C CR56 0 0.895 10.336 24.540 -7PP C2 C CR56 0 0.754 9.604 25.747 -7PP N1 N NT 0 2.244 10.528 24.295 -7PP C11 C CH2 0 2.839 11.228 23.156 -7PP C12 C CR6 0 3.909 12.221 23.552 -7PP C18 C CR6 0 3.607 13.409 24.229 -7PP C19 C CH3 0 2.189 13.766 24.604 -7PP C16 C CR6 0 4.683 14.255 24.548 -7PP O2 O O2 0 4.443 15.439 25.216 -7PP C17 C CH3 0 4.541 15.347 26.636 -7PP C14 C CR6 0 5.992 13.928 24.204 -7PP C15 C CH3 0 7.171 14.812 24.529 -7PP C13 C CR16 0 6.160 12.724 23.535 -7PP N2 N NRD6 0 5.167 11.888 23.213 -7PP C10 C CR15 0 2.962 9.930 25.316 -7PP C3 C CR5 0 2.088 9.357 26.225 -7PP C4 C CSP 0 2.462 8.658 27.405 -7PP C5 C CSP 0 2.737 8.040 28.386 -7PP C6 C CH2 0 3.068 7.206 29.549 -7PP C7 C CT 0 1.915 6.327 30.032 -7PP C9 C CH3 0 2.321 5.657 31.337 -7PP C8 C CH3 0 1.565 5.281 28.978 -7PP O1 O OH1 0 0.759 7.139 30.330 -7PP HN4 H H 0 -2.492 11.643 23.310 -7PP HN4A H H 0 -3.060 10.235 23.395 -7PP H11 H H 0 2.131 11.704 22.663 -7PP H11A H H 0 3.231 10.560 22.546 -7PP H19 H H 0 2.153 14.656 24.988 -7PP H19A H H 0 1.856 13.125 25.253 -7PP H19B H H 0 1.629 13.739 23.812 -7PP H17 H H 0 5.437 15.061 26.882 -7PP H17A H H 0 3.893 14.703 26.966 -7PP H17B H H 0 4.361 16.217 27.027 -7PP H15 H H 0 7.950 14.516 24.030 -7PP H15A H H 0 7.360 14.763 25.480 -7PP H15B H H 0 6.965 15.730 24.288 -7PP H13 H H 0 7.035 12.475 23.289 -7PP H10 H H 0 3.901 9.932 25.362 -7PP H6 H H 0 3.352 7.799 30.280 -7PP H6A H H 0 3.833 6.636 29.310 -7PP H9 H H 0 2.521 6.340 32.000 -7PP H9A H H 0 3.109 5.109 31.185 -7PP H9B H H 0 1.590 5.099 31.653 -7PP H8 H H 0 0.941 4.641 29.358 -7PP H8A H H 0 2.375 4.821 28.703 -7PP H8B H H 0 1.158 5.713 28.208 -7PP HO1 H H 0 0.332 7.333 29.623 +7PP CL CL CL CL 0 -0.902 8.290 27.474 +7PP C1 C1 C CR6 0 -0.566 9.228 26.063 +7PP N5 N5 N N20 0 -1.592 9.613 25.335 +7PP C21 C21 C CR6 0 -1.339 10.355 24.213 +7PP N4 N4 N NH2 0 -2.414 10.730 23.499 +7PP N3 N3 N N20 0 -0.127 10.735 23.770 +7PP C20 C20 C CR56 0 0.892 10.317 24.544 +7PP C2 C2 C CR56 0 0.739 9.546 25.724 +7PP N1 N1 N NH0 0 2.227 10.556 24.340 +7PP C11 C11 C CH2 0 2.823 11.295 23.232 +7PP C12 C12 C CR6 0 3.857 12.327 23.643 +7PP C18 C18 C CR6 0 3.595 13.578 24.224 +7PP C19 C19 C CH3 0 2.180 14.053 24.446 +7PP C16 C16 C CR6 0 4.720 14.400 24.481 +7PP O2 O2 O O 0 4.672 15.664 25.077 +7PP C17 C17 C CH3 0 3.879 16.065 26.204 +7PP C14 C14 C CR6 0 6.009 13.929 24.251 +7PP C15 C15 C CH3 0 7.233 14.754 24.566 +7PP C13 C13 C CR16 0 6.121 12.658 23.696 +7PP N2 N2 N N20 0 5.091 11.875 23.397 +7PP C10 C10 C CR15 0 2.930 9.951 25.348 +7PP C3 C3 C CR5 0 2.063 9.331 26.217 +7PP C4 C4 C CSP 0 2.439 8.606 27.387 +7PP C5 C5 C CSP 0 2.737 7.997 28.373 +7PP C6 C6 C CH2 0 3.081 7.259 29.593 +7PP C7 C7 C CT 0 2.028 6.236 30.079 +7PP C9 C9 C CH3 0 2.348 5.747 31.499 +7PP C8 C8 C CH3 0 1.869 5.047 29.111 +7PP O1 O1 O OH1 0 0.738 6.876 30.234 +7PP HN4 HN4 H H 0 -2.314 11.208 22.769 +7PP HN4A HN4A H H 0 -3.222 10.500 23.757 +7PP H11 H11 H H 0 2.114 11.733 22.712 +7PP H11A H11A H H 0 3.251 10.644 22.631 +7PP H19 H19 H H 0 1.917 13.890 25.367 +7PP H19A H19A H H 0 1.563 13.595 23.858 +7PP H19B H19B H H 0 2.117 15.003 24.254 +7PP H17 H17 H H 0 3.053 16.472 25.896 +7PP H17A H17A H H 0 4.377 16.712 26.730 +7PP H17B H17B H H 0 3.678 15.292 26.755 +7PP H15 H15 H H 0 8.039 14.234 24.404 +7PP H15A H15A H H 0 7.215 15.023 25.500 +7PP H15B H15B H H 0 7.246 15.547 24.004 +7PP H13 H13 H H 0 6.990 12.327 23.518 +7PP H10 H10 H H 0 3.868 9.965 25.439 +7PP H6 H6 H H 0 3.230 7.935 30.301 +7PP H6A H6A H H 0 3.945 6.797 29.450 +7PP H9 H9 H H 0 2.381 6.510 32.107 +7PP H9A H9A H H 0 3.210 5.290 31.506 +7PP H9B H9B H H 0 1.652 5.133 31.800 +7PP H8 H8 H H 0 1.186 4.437 29.448 +7PP H8A H8A H H 0 2.717 4.571 29.030 +7PP H8B H8B H H 0 1.598 5.373 28.233 +7PP HO1 HO1 H H 0 0.392 7.147 29.514 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7PP CL Cl(C[6a]C[5a,6a]N[6a]) +7PP C1 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(Cl){1|C<2>,1|C<3>,1|N<2>,2|N<3>} +7PP N5 N[6a](C[6a]C[5a,6a]Cl)(C[6a]N[6a]N){2|C<3>} +7PP C21 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(NHH){1|Cl<1>,1|C<3>,1|N<3>} +7PP N4 N(C[6a]N[6a]2)(H)2 +7PP N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){1|C<4>,3|C<3>} +7PP C20 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]){1|Cl<1>,1|C<2>,1|H<1>,1|N<2>,1|N<3>} +7PP C2 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(C[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>} +7PP N1 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(CC[6a]HH){1|C<2>,2|C<3>} +7PP C11 C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])(H)2 +7PP C12 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CN[5a]HH){1|C<3>,1|H<1>,1|O<2>} +7PP C18 C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(CH3){1|C<3>,1|C<4>} +7PP C19 C(C[6a]C[6a]2)(H)3 +7PP C16 C[6a](C[6a]C[6a]C)2(OC){1|C<4>,1|H<1>,1|N<2>} +7PP O2 O(C[6a]C[6a]2)(CH3) +7PP C17 C(OC[6a])(H)3 +7PP C14 C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(CH3){1|C<3>,1|C<4>} +7PP C15 C(C[6a]C[6a]2)(H)3 +7PP C13 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|O<2>} +7PP N2 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|C<4>} +7PP C10 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){1|C<3>,1|N<2>} +7PP C3 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC){1|Cl<1>,1|C<4>,2|N<2>} +7PP C4 C(C[5a]C[5a,6a]C[5a])(CC) +7PP C5 C(CC[5a])(CCHH) +7PP C6 C(CCCO)(CC)(H)2 +7PP C7 C(CCHH)(CH3)2(OH) +7PP C9 C(CCCO)(H)3 +7PP C8 C(CCCO)(H)3 +7PP O1 O(CC3)(H) +7PP HN4 H(NC[6a]H) +7PP HN4A H(NC[6a]H) +7PP H11 H(CC[6a]N[5a]H) +7PP H11A H(CC[6a]N[5a]H) +7PP H19 H(CC[6a]HH) +7PP H19A H(CC[6a]HH) +7PP H19B H(CC[6a]HH) +7PP H17 H(CHHO) +7PP H17A H(CHHO) +7PP H17B H(CHHO) +7PP H15 H(CC[6a]HH) +7PP H15A H(CC[6a]HH) +7PP H15B H(CC[6a]HH) +7PP H13 H(C[6a]C[6a]N[6a]) +7PP H10 H(C[5a]C[5a]N[5a]) +7PP H6 H(CCCH) +7PP H6A H(CCCH) +7PP H9 H(CCHH) +7PP H9A H(CCHH) +7PP H9B H(CCHH) +7PP H8 H(CCHH) +7PP H8A H(CCHH) +7PP H8B H(CCHH) +7PP HO1 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7PP CL C1 SINGLE n 1.726 0.0100 1.726 0.0100 -7PP C1 N5 DOUBLE y 1.321 0.0100 1.321 0.0100 -7PP C1 C2 SINGLE y 1.391 0.0160 1.391 0.0160 -7PP N5 C21 SINGLE y 1.370 0.0100 1.370 0.0100 -7PP C21 N4 SINGLE n 1.343 0.0100 1.343 0.0100 -7PP C21 N3 DOUBLE y 1.346 0.0100 1.346 0.0100 -7PP N3 C20 SINGLE y 1.342 0.0100 1.342 0.0100 -7PP C20 N1 SINGLE y 1.384 0.0181 1.384 0.0181 -7PP C20 C2 DOUBLE y 1.417 0.0153 1.417 0.0153 -7PP C2 C3 SINGLE y 1.438 0.0100 1.438 0.0100 -7PP N1 C11 SINGLE n 1.461 0.0100 1.461 0.0100 -7PP N1 C10 SINGLE y 1.382 0.0110 1.382 0.0110 -7PP C11 C12 SINGLE n 1.509 0.0100 1.509 0.0100 -7PP C12 N2 SINGLE y 1.339 0.0111 1.339 0.0111 -7PP C12 C18 DOUBLE y 1.392 0.0100 1.392 0.0100 -7PP C18 C19 SINGLE n 1.506 0.0100 1.506 0.0100 -7PP C18 C16 SINGLE y 1.396 0.0100 1.396 0.0100 -7PP C16 C14 DOUBLE y 1.388 0.0100 1.388 0.0100 -7PP C16 O2 SINGLE n 1.378 0.0100 1.378 0.0100 -7PP O2 C17 SINGLE n 1.424 0.0117 1.424 0.0117 -7PP C14 C13 SINGLE y 1.383 0.0136 1.383 0.0136 -7PP C14 C15 SINGLE n 1.508 0.0100 1.508 0.0100 -7PP C13 N2 DOUBLE y 1.335 0.0100 1.335 0.0100 -7PP C10 C3 DOUBLE y 1.379 0.0200 1.379 0.0200 -7PP C3 C4 SINGLE n 1.421 0.0102 1.421 0.0102 -7PP C4 C5 TRIPLE n 1.192 0.0100 1.192 0.0100 -7PP C5 C6 SINGLE n 1.468 0.0104 1.468 0.0104 -7PP C6 C7 SINGLE n 1.525 0.0107 1.525 0.0107 -7PP C7 C8 SINGLE n 1.522 0.0100 1.522 0.0100 -7PP C7 O1 SINGLE n 1.434 0.0163 1.434 0.0163 -7PP C7 C9 SINGLE n 1.522 0.0100 1.522 0.0100 -7PP N4 HN4 SINGLE n 1.016 0.0100 0.877 0.0200 -7PP N4 HN4A SINGLE n 1.016 0.0100 0.877 0.0200 -7PP C11 H11 SINGLE n 1.089 0.0100 0.986 0.0124 -7PP C11 H11A SINGLE n 1.089 0.0100 0.986 0.0124 -7PP C19 H19 SINGLE n 1.089 0.0100 0.971 0.0135 -7PP C19 H19A SINGLE n 1.089 0.0100 0.971 0.0135 -7PP C19 H19B SINGLE n 1.089 0.0100 0.971 0.0135 -7PP C17 H17 SINGLE n 1.089 0.0100 0.971 0.0157 -7PP C17 H17A SINGLE n 1.089 0.0100 0.971 0.0157 -7PP C17 H17B SINGLE n 1.089 0.0100 0.971 0.0157 -7PP C15 H15 SINGLE n 1.089 0.0100 0.971 0.0135 -7PP C15 H15A SINGLE n 1.089 0.0100 0.971 0.0135 -7PP C15 H15B SINGLE n 1.089 0.0100 0.971 0.0135 -7PP C13 H13 SINGLE n 1.082 0.0130 0.942 0.0174 -7PP C10 H10 SINGLE n 1.082 0.0130 0.941 0.0142 -7PP C6 H6 SINGLE n 1.089 0.0100 0.983 0.0183 -7PP C6 H6A SINGLE n 1.089 0.0100 0.983 0.0183 -7PP C9 H9 SINGLE n 1.089 0.0100 0.972 0.0148 -7PP C9 H9A SINGLE n 1.089 0.0100 0.972 0.0148 -7PP C9 H9B SINGLE n 1.089 0.0100 0.972 0.0148 -7PP C8 H8 SINGLE n 1.089 0.0100 0.972 0.0148 -7PP C8 H8A SINGLE n 1.089 0.0100 0.972 0.0148 -7PP C8 H8B SINGLE n 1.089 0.0100 0.972 0.0148 -7PP O1 HO1 SINGLE n 0.970 0.0120 0.848 0.0200 +7PP CL C1 SINGLE n 1.727 0.0114 1.727 0.0114 +7PP C1 N5 DOUBLE y 1.315 0.0100 1.315 0.0100 +7PP C1 C2 SINGLE y 1.384 0.0100 1.384 0.0100 +7PP N5 C21 SINGLE y 1.368 0.0100 1.368 0.0100 +7PP C21 N4 SINGLE n 1.342 0.0100 1.342 0.0100 +7PP C21 N3 DOUBLE y 1.345 0.0100 1.345 0.0100 +7PP N3 C20 SINGLE y 1.346 0.0139 1.346 0.0139 +7PP C20 N1 SINGLE y 1.368 0.0100 1.368 0.0100 +7PP C20 C2 DOUBLE y 1.420 0.0200 1.420 0.0200 +7PP C2 C3 SINGLE y 1.433 0.0200 1.433 0.0200 +7PP N1 C11 SINGLE n 1.457 0.0100 1.457 0.0100 +7PP N1 C10 SINGLE y 1.367 0.0126 1.367 0.0126 +7PP C11 C12 SINGLE n 1.510 0.0100 1.510 0.0100 +7PP C12 N2 SINGLE y 1.338 0.0100 1.338 0.0100 +7PP C12 C18 DOUBLE y 1.391 0.0100 1.391 0.0100 +7PP C18 C19 SINGLE n 1.501 0.0100 1.501 0.0100 +7PP C18 C16 SINGLE y 1.397 0.0100 1.397 0.0100 +7PP C16 C14 DOUBLE y 1.389 0.0100 1.389 0.0100 +7PP C16 O2 SINGLE n 1.385 0.0100 1.385 0.0100 +7PP O2 C17 SINGLE n 1.424 0.0142 1.424 0.0142 +7PP C14 C13 SINGLE y 1.394 0.0100 1.394 0.0100 +7PP C14 C15 SINGLE n 1.507 0.0100 1.507 0.0100 +7PP C13 N2 DOUBLE y 1.334 0.0100 1.334 0.0100 +7PP C10 C3 DOUBLE y 1.376 0.0154 1.376 0.0154 +7PP C3 C4 SINGLE n 1.427 0.0100 1.427 0.0100 +7PP C4 C5 TRIPLE n 1.196 0.0100 1.196 0.0100 +7PP C5 C6 SINGLE n 1.465 0.0100 1.465 0.0100 +7PP C6 C7 SINGLE n 1.529 0.0131 1.529 0.0131 +7PP C7 C8 SINGLE n 1.520 0.0156 1.520 0.0156 +7PP C7 O1 SINGLE n 1.436 0.0159 1.436 0.0159 +7PP C7 C9 SINGLE n 1.520 0.0156 1.520 0.0156 +7PP N4 HN4 SINGLE n 1.013 0.0120 0.877 0.0200 +7PP N4 HN4A SINGLE n 1.013 0.0120 0.877 0.0200 +7PP C11 H11 SINGLE n 1.092 0.0100 0.983 0.0108 +7PP C11 H11A SINGLE n 1.092 0.0100 0.983 0.0108 +7PP C19 H19 SINGLE n 1.092 0.0100 0.972 0.0144 +7PP C19 H19A SINGLE n 1.092 0.0100 0.972 0.0144 +7PP C19 H19B SINGLE n 1.092 0.0100 0.972 0.0144 +7PP C17 H17 SINGLE n 1.092 0.0100 0.971 0.0159 +7PP C17 H17A SINGLE n 1.092 0.0100 0.971 0.0159 +7PP C17 H17B SINGLE n 1.092 0.0100 0.971 0.0159 +7PP C15 H15 SINGLE n 1.092 0.0100 0.972 0.0144 +7PP C15 H15A SINGLE n 1.092 0.0100 0.972 0.0144 +7PP C15 H15B SINGLE n 1.092 0.0100 0.972 0.0144 +7PP C13 H13 SINGLE n 1.085 0.0150 0.947 0.0200 +7PP C10 H10 SINGLE n 1.085 0.0150 0.942 0.0157 +7PP C6 H6 SINGLE n 1.092 0.0100 0.990 0.0100 +7PP C6 H6A SINGLE n 1.092 0.0100 0.990 0.0100 +7PP C9 H9 SINGLE n 1.092 0.0100 0.975 0.0146 +7PP C9 H9A SINGLE n 1.092 0.0100 0.975 0.0146 +7PP C9 H9B SINGLE n 1.092 0.0100 0.975 0.0146 +7PP C8 H8 SINGLE n 1.092 0.0100 0.975 0.0146 +7PP C8 H8A SINGLE n 1.092 0.0100 0.975 0.0146 +7PP C8 H8B SINGLE n 1.092 0.0100 0.975 0.0146 +7PP O1 HO1 SINGLE n 0.972 0.0180 0.838 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -146,100 +205,101 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7PP CL C1 N5 117.988 1.50 -7PP CL C1 C2 121.788 1.50 -7PP N5 C1 C2 120.224 1.78 -7PP C1 N5 C21 117.356 1.50 -7PP N5 C21 N4 116.959 1.50 -7PP N5 C21 N3 125.820 1.50 -7PP N4 C21 N3 117.221 1.50 -7PP C21 N4 HN4 119.901 1.50 -7PP C21 N4 HN4A 119.901 1.50 -7PP HN4 N4 HN4A 120.198 1.96 -7PP C21 N3 C20 113.344 1.50 -7PP N3 C20 N1 126.906 1.56 -7PP N3 C20 C2 124.381 1.50 -7PP N1 C20 C2 108.714 1.69 -7PP C1 C2 C20 118.875 3.00 -7PP C1 C2 C3 135.168 2.28 -7PP C20 C2 C3 105.957 1.50 -7PP C20 N1 C11 124.908 2.72 -7PP C20 N1 C10 107.594 1.50 -7PP C11 N1 C10 124.337 1.50 -7PP N1 C11 C12 111.971 2.43 -7PP N1 C11 H11 108.841 1.50 -7PP N1 C11 H11A 108.841 1.50 -7PP C12 C11 H11 108.802 1.50 -7PP C12 C11 H11A 108.802 1.50 -7PP H11 C11 H11A 107.891 1.50 -7PP C11 C12 N2 116.376 1.50 -7PP C11 C12 C18 121.509 1.54 -7PP N2 C12 C18 122.115 1.50 -7PP C12 C18 C19 122.051 1.50 -7PP C12 C18 C16 117.388 1.50 -7PP C19 C18 C16 120.562 1.50 -7PP C18 C19 H19 109.469 1.50 -7PP C18 C19 H19A 109.469 1.50 -7PP C18 C19 H19B 109.469 1.50 -7PP H19 C19 H19A 109.348 1.50 -7PP H19 C19 H19B 109.348 1.50 -7PP H19A C19 H19B 109.348 1.50 -7PP C18 C16 C14 121.425 1.50 -7PP C18 C16 O2 118.844 1.50 -7PP C14 C16 O2 119.731 1.50 -7PP C16 O2 C17 114.087 1.50 -7PP O2 C17 H17 109.428 1.50 -7PP O2 C17 H17A 109.428 1.50 -7PP O2 C17 H17B 109.428 1.50 -7PP H17 C17 H17A 109.509 1.50 -7PP H17 C17 H17B 109.509 1.50 -7PP H17A C17 H17B 109.509 1.50 -7PP C16 C14 C13 116.117 1.50 -7PP C16 C14 C15 122.742 1.50 -7PP C13 C14 C15 121.141 1.50 -7PP C14 C15 H15 109.478 1.50 -7PP C14 C15 H15A 109.478 1.50 -7PP C14 C15 H15B 109.478 1.50 -7PP H15 C15 H15A 109.348 1.50 -7PP H15 C15 H15B 109.348 1.50 -7PP H15A C15 H15B 109.348 1.50 -7PP C14 C13 N2 124.836 1.50 -7PP C14 C13 H13 117.706 1.50 -7PP N2 C13 H13 117.458 1.50 -7PP C12 N2 C13 118.119 1.50 -7PP N1 C10 C3 108.233 2.05 -7PP N1 C10 H10 124.318 1.74 -7PP C3 C10 H10 127.449 1.50 -7PP C2 C3 C10 106.635 1.50 -7PP C2 C3 C4 126.964 3.00 -7PP C10 C3 C4 126.401 1.89 -7PP C3 C4 C5 177.524 1.50 -7PP C4 C5 C6 176.661 1.84 -7PP C5 C6 C7 110.326 2.62 -7PP C5 C6 H6 108.676 3.00 -7PP C5 C6 H6A 108.676 3.00 -7PP C7 C6 H6 109.408 1.50 -7PP C7 C6 H6A 109.408 1.50 -7PP H6 C6 H6A 107.947 1.50 -7PP C6 C7 C8 109.360 2.02 -7PP C6 C7 O1 107.326 3.00 -7PP C6 C7 C9 109.360 2.02 -7PP C8 C7 O1 107.291 2.44 -7PP C8 C7 C9 110.915 1.50 -7PP O1 C7 C9 107.291 2.44 -7PP C7 C9 H9 109.123 1.50 -7PP C7 C9 H9A 109.123 1.50 -7PP C7 C9 H9B 109.123 1.50 -7PP H9 C9 H9A 109.441 1.50 -7PP H9 C9 H9B 109.441 1.50 -7PP H9A C9 H9B 109.441 1.50 -7PP C7 C8 H8 109.123 1.50 -7PP C7 C8 H8A 109.123 1.50 -7PP C7 C8 H8B 109.123 1.50 -7PP H8 C8 H8A 109.441 1.50 -7PP H8 C8 H8B 109.441 1.50 -7PP H8A C8 H8B 109.441 1.50 -7PP C7 O1 HO1 109.561 1.92 +7PP CL C1 N5 117.722 1.50 +7PP CL C1 C2 120.202 1.50 +7PP N5 C1 C2 122.076 1.50 +7PP C1 N5 C21 117.720 1.50 +7PP N5 C21 N4 115.919 1.50 +7PP N5 C21 N3 126.379 1.50 +7PP N4 C21 N3 117.702 1.50 +7PP C21 N4 HN4 119.831 3.00 +7PP C21 N4 HN4A 119.831 3.00 +7PP HN4 N4 HN4A 120.338 3.00 +7PP C21 N3 C20 113.764 1.50 +7PP N3 C20 N1 126.510 1.50 +7PP N3 C20 C2 124.724 1.50 +7PP N1 C20 C2 108.766 1.50 +7PP C1 C2 C20 115.337 1.50 +7PP C1 C2 C3 137.432 3.00 +7PP C20 C2 C3 107.230 3.00 +7PP C20 N1 C11 126.506 1.95 +7PP C20 N1 C10 107.846 1.50 +7PP C11 N1 C10 125.648 2.04 +7PP N1 C11 C12 113.675 1.50 +7PP N1 C11 H11 108.778 1.50 +7PP N1 C11 H11A 108.778 1.50 +7PP C12 C11 H11 108.846 1.50 +7PP C12 C11 H11A 108.846 1.50 +7PP H11 C11 H11A 107.661 1.50 +7PP C11 C12 N2 116.007 3.00 +7PP C11 C12 C18 121.784 1.67 +7PP N2 C12 C18 122.210 1.50 +7PP C12 C18 C19 122.094 1.71 +7PP C12 C18 C16 117.292 1.50 +7PP C19 C18 C16 120.614 1.50 +7PP C18 C19 H19 109.889 1.50 +7PP C18 C19 H19A 109.889 1.50 +7PP C18 C19 H19B 109.889 1.50 +7PP H19 C19 H19A 109.334 1.91 +7PP H19 C19 H19B 109.334 1.91 +7PP H19A C19 H19B 109.334 1.91 +7PP C18 C16 C14 121.490 1.50 +7PP C18 C16 O2 118.960 1.50 +7PP C14 C16 O2 119.550 1.50 +7PP C16 O2 C17 113.779 2.03 +7PP O2 C17 H17 109.437 1.50 +7PP O2 C17 H17A 109.437 1.50 +7PP O2 C17 H17B 109.437 1.50 +7PP H17 C17 H17A 109.501 1.55 +7PP H17 C17 H17B 109.501 1.55 +7PP H17A C17 H17B 109.501 1.55 +7PP C16 C14 C13 116.007 1.50 +7PP C16 C14 C15 122.657 1.50 +7PP C13 C14 C15 121.336 1.50 +7PP C14 C15 H15 109.680 1.50 +7PP C14 C15 H15A 109.680 1.50 +7PP C14 C15 H15B 109.680 1.50 +7PP H15 C15 H15A 109.334 1.91 +7PP H15 C15 H15B 109.334 1.91 +7PP H15A C15 H15B 109.334 1.91 +7PP C14 C13 N2 124.892 1.50 +7PP C14 C13 H13 117.670 1.50 +7PP N2 C13 H13 117.438 1.50 +7PP C12 N2 C13 118.110 1.50 +7PP N1 C10 C3 108.525 2.58 +7PP N1 C10 H10 125.374 1.50 +7PP C3 C10 H10 126.101 3.00 +7PP C2 C3 C10 107.633 1.50 +7PP C2 C3 C4 126.424 3.00 +7PP C10 C3 C4 125.943 3.00 +7PP C3 C4 C5 180.000 3.00 +7PP C4 C5 C6 180.000 3.00 +7PP C5 C6 C7 110.534 3.00 +7PP C5 C6 H6 109.104 3.00 +7PP C5 C6 H6A 109.104 3.00 +7PP C7 C6 H6 109.031 1.50 +7PP C7 C6 H6A 109.031 1.50 +7PP H6 C6 H6A 107.784 3.00 +7PP C6 C7 C8 109.932 3.00 +7PP C6 C7 O1 108.389 3.00 +7PP C6 C7 C9 109.932 3.00 +7PP C8 C7 O1 107.674 3.00 +7PP C8 C7 C9 110.471 1.50 +7PP O1 C7 C9 107.674 3.00 +7PP C7 C9 H9 109.449 1.50 +7PP C7 C9 H9A 109.449 1.50 +7PP C7 C9 H9B 109.449 1.50 +7PP H9 C9 H9A 109.423 1.92 +7PP H9 C9 H9B 109.423 1.92 +7PP H9A C9 H9B 109.423 1.92 +7PP C7 C8 H8 109.449 1.50 +7PP C7 C8 H8A 109.449 1.50 +7PP C7 C8 H8B 109.449 1.50 +7PP H8 C8 H8A 109.423 1.92 +7PP H8 C8 H8B 109.423 1.92 +7PP H8A C8 H8B 109.423 1.92 +7PP C7 O1 HO1 109.171 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -250,36 +310,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7PP const_52 C11 C12 C18 C19 0.000 10.0 2 -7PP const_18 C11 C12 N2 C13 180.000 10.0 2 -7PP sp2_sp3_13 C12 C18 C19 H19 150.000 10.0 6 -7PP const_32 O2 C16 C18 C19 0.000 10.0 2 -7PP sp2_sp2_5 C18 C16 O2 C17 180.000 5.0 2 -7PP const_28 C15 C14 C16 O2 0.000 10.0 2 -7PP sp3_sp3_2 H17 C17 O2 C16 -60.000 10.0 3 -7PP sp2_sp3_19 C16 C14 C15 H15 150.000 10.0 6 -7PP const_22 N2 C13 C14 C15 180.000 10.0 2 -7PP const_19 C14 C13 N2 C12 0.000 10.0 2 -7PP const_34 CL C1 N5 C21 180.000 10.0 2 -7PP const_47 CL C1 C2 C20 180.000 10.0 2 -7PP const_10 N1 C10 C3 C4 180.000 10.0 2 -7PP other_tor_1 C5 C4 C3 C2 90.000 10.0 1 -7PP other_tor_3 C3 C4 C5 C6 180.000 10.0 1 -7PP sp3_sp3_5 C4 C5 C6 C7 180.000 10.0 3 -7PP sp3_sp3_9 C5 C6 C7 C8 -60.000 10.0 3 -7PP sp3_sp3_32 C6 C7 C9 H9 60.000 10.0 3 -7PP sp3_sp3_17 C6 C7 C8 H8 180.000 10.0 3 -7PP sp3_sp3_27 C6 C7 O1 HO1 60.000 10.0 3 -7PP const_36 N4 C21 N5 C1 180.000 10.0 2 -7PP sp2_sp2_1 N5 C21 N4 HN4 180.000 5.0 2 -7PP const_38 N4 C21 N3 C20 180.000 10.0 2 -7PP const_40 N1 C20 N3 C21 180.000 10.0 2 -7PP const_41 C1 C2 C20 N3 0.000 10.0 2 -7PP const_sp2_sp2_4 N3 C20 N1 C11 0.000 5.0 2 -7PP const_16 C1 C2 C3 C4 0.000 10.0 2 -7PP const_sp2_sp2_6 C3 C10 N1 C11 180.000 5.0 2 -7PP sp2_sp3_2 C20 N1 C11 C12 -90.000 10.0 6 -7PP sp2_sp3_8 N2 C12 C11 N1 -90.000 10.0 6 +7PP const_0 C11 C12 C18 C19 0.000 0.0 1 +7PP const_1 C11 C12 N2 C13 180.000 0.0 1 +7PP sp2_sp3_1 C12 C18 C19 H19 150.000 20.0 6 +7PP const_2 O2 C16 C18 C19 0.000 0.0 1 +7PP sp2_sp2_1 C18 C16 O2 C17 180.000 5.0 2 +7PP const_3 C15 C14 C16 O2 0.000 0.0 1 +7PP sp2_sp3_2 H17 C17 O2 C16 -60.000 20.0 3 +7PP sp2_sp3_3 C16 C14 C15 H15 150.000 20.0 6 +7PP const_4 N2 C13 C14 C15 180.000 0.0 1 +7PP const_5 C14 C13 N2 C12 0.000 0.0 1 +7PP const_6 CL C1 N5 C21 180.000 0.0 1 +7PP const_7 CL C1 C2 C20 180.000 0.0 1 +7PP const_8 N1 C10 C3 C4 180.000 0.0 1 +7PP sp3_sp3_1 C5 C6 C7 C8 -60.000 10.0 3 +7PP sp3_sp3_2 C6 C7 C9 H9 60.000 10.0 3 +7PP sp3_sp3_3 C6 C7 C8 H8 180.000 10.0 3 +7PP sp3_sp3_4 C6 C7 O1 HO1 60.000 10.0 3 +7PP const_9 N4 C21 N5 C1 180.000 0.0 1 +7PP sp2_sp2_2 N5 C21 N4 HN4 180.000 5.0 2 +7PP const_10 N4 C21 N3 C20 180.000 0.0 1 +7PP const_11 N1 C20 N3 C21 180.000 0.0 1 +7PP const_12 C1 C2 C20 N3 0.000 0.0 1 +7PP const_13 N3 C20 N1 C11 0.000 0.0 1 +7PP const_14 C1 C2 C3 C4 0.000 0.0 1 +7PP const_15 C3 C10 N1 C11 180.000 0.0 1 +7PP sp2_sp3_4 C20 N1 C11 C12 -90.000 20.0 6 +7PP sp2_sp3_5 N2 C12 C11 N1 -90.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -288,60 +346,92 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -7PP chir_1 C7 O1 C6 C8 both +7PP chir_1 C7 O1 C6 C8 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -7PP plan-1 C1 0.020 -7PP plan-1 C10 0.020 -7PP plan-1 C11 0.020 -7PP plan-1 C2 0.020 -7PP plan-1 C20 0.020 -7PP plan-1 C21 0.020 -7PP plan-1 C3 0.020 -7PP plan-1 C4 0.020 -7PP plan-1 CL 0.020 -7PP plan-1 H10 0.020 -7PP plan-1 N1 0.020 -7PP plan-1 N3 0.020 -7PP plan-1 N4 0.020 -7PP plan-1 N5 0.020 -7PP plan-2 C11 0.020 -7PP plan-2 C12 0.020 -7PP plan-2 C13 0.020 -7PP plan-2 C14 0.020 -7PP plan-2 C15 0.020 -7PP plan-2 C16 0.020 -7PP plan-2 C18 0.020 -7PP plan-2 C19 0.020 -7PP plan-2 H13 0.020 -7PP plan-2 N2 0.020 -7PP plan-2 O2 0.020 -7PP plan-3 C21 0.020 -7PP plan-3 HN4 0.020 -7PP plan-3 HN4A 0.020 -7PP plan-3 N4 0.020 +7PP plan-1 C11 0.020 +7PP plan-1 C12 0.020 +7PP plan-1 C13 0.020 +7PP plan-1 C14 0.020 +7PP plan-1 C15 0.020 +7PP plan-1 C16 0.020 +7PP plan-1 C18 0.020 +7PP plan-1 C19 0.020 +7PP plan-1 H13 0.020 +7PP plan-1 N2 0.020 +7PP plan-1 O2 0.020 +7PP plan-2 C1 0.020 +7PP plan-2 C2 0.020 +7PP plan-2 C20 0.020 +7PP plan-2 C21 0.020 +7PP plan-2 C3 0.020 +7PP plan-2 CL 0.020 +7PP plan-2 N1 0.020 +7PP plan-2 N3 0.020 +7PP plan-2 N4 0.020 +7PP plan-2 N5 0.020 +7PP plan-3 C1 0.020 +7PP plan-3 C10 0.020 +7PP plan-3 C11 0.020 +7PP plan-3 C2 0.020 +7PP plan-3 C20 0.020 +7PP plan-3 C3 0.020 +7PP plan-3 C4 0.020 +7PP plan-3 H10 0.020 +7PP plan-3 N1 0.020 +7PP plan-3 N3 0.020 +7PP plan-4 C21 0.020 +7PP plan-4 HN4 0.020 +7PP plan-4 HN4A 0.020 +7PP plan-4 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7PP ring-1 C12 YES +7PP ring-1 C18 YES +7PP ring-1 C16 YES +7PP ring-1 C14 YES +7PP ring-1 C13 YES +7PP ring-1 N2 YES +7PP ring-2 C1 YES +7PP ring-2 N5 YES +7PP ring-2 C21 YES +7PP ring-2 N3 YES +7PP ring-2 C20 YES +7PP ring-2 C2 YES +7PP ring-3 C20 YES +7PP ring-3 C2 YES +7PP ring-3 N1 YES +7PP ring-3 C10 YES +7PP ring-3 C3 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -7PP SMILES ACDLabs 12.01 Clc1nc(nc2c1c(C#CCC(O)(C)C)cn2Cc3ncc(c(OC)c3C)C)N -7PP SMILES_CANONICAL CACTVS 3.370 COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc23)c1C -7PP SMILES CACTVS 3.370 COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc23)c1C -7PP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 Cc1cnc(c(c1OC)C)Cn2cc(c3c2nc(nc3Cl)N)C#CCC(C)(C)O -7PP SMILES "OpenEye OEToolkits" 1.7.0 Cc1cnc(c(c1OC)C)Cn2cc(c3c2nc(nc3Cl)N)C#CCC(C)(C)O -7PP InChI InChI 1.03 InChI=1S/C21H24ClN5O2/c1-12-9-24-15(13(2)17(12)29-5)11-27-10-14(7-6-8-21(3,4)28)16-18(22)25-20(23)26-19(16)27/h9-10,28H,8,11H2,1-5H3,(H2,23,25,26) -7PP InChIKey InChI 1.03 VOASEWXFCTZRDF-UHFFFAOYSA-N +7PP SMILES ACDLabs 12.01 "Clc1nc(nc2c1c(C#CCC(O)(C)C)cn2Cc3ncc(c(OC)c3C)C)N" +7PP SMILES_CANONICAL CACTVS 3.370 "COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc23)c1C" +7PP SMILES CACTVS 3.370 "COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc23)c1C" +7PP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cnc(c(c1OC)C)Cn2cc(c3c2nc(nc3Cl)N)C#CCC(C)(C)O" +7PP SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cnc(c(c1OC)C)Cn2cc(c3c2nc(nc3Cl)N)C#CCC(C)(C)O" +7PP InChI InChI 1.03 "InChI=1S/C21H24ClN5O2/c1-12-9-24-15(13(2)17(12)29-5)11-27-10-14(7-6-8-21(3,4)28)16-18(22)25-20(23)26-19(16)27/h9-10,28H,8,11H2,1-5H3,(H2,23,25,26)" +7PP InChIKey InChI 1.03 VOASEWXFCTZRDF-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7PP acedrg 243 "dictionary generator" -7PP acedrg_database 11 "data source" -7PP rdkit 2017.03.2 "Chemoinformatics tool" -7PP refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7PP acedrg 326 "dictionary generator" +7PP acedrg_database 12 "data source" +7PP rdkit 2023.03.3 "Chemoinformatics tool" +7PP servalcat 0.4.120 'optimization tool' diff --git a/7/7S4.cif b/7/7S4.cif index 367b52d60..26bfa9394 100644 --- a/7/7S4.cif +++ b/7/7S4.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,161 +7,233 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -7S4 7S4 "N-{(1R)-1-[N''-cyano-N'-(quinolin-5-yl)carbamimidamido]-2,2-dimethylpropyl}-2-(3,4-dimethoxyphenyl)acetamide" NON-POLYMER 65 35 . -# +7S4 7S4 "N-{(1R)-1-[N''-cyano-N'-(quinolin-5-yl)carbamimidamido]-2,2-dimethylpropyl}-2-(3,4-dimethoxyphenyl)acetamide" NON-POLYMER 65 35 . + data_comp_7S4 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7S4 C10 C CR6 0 -13.638 -6.931 -10.200 -7S4 C13 C CR6 0 -12.025 -6.183 -8.024 -7S4 C15 C CR16 0 -14.073 -5.995 -9.280 -7S4 C17 C CH3 0 -10.228 -4.832 -7.191 -7S4 C21 C C 0 -16.098 -3.793 -15.397 -7S4 C26 C CR6 0 -16.809 -2.350 -17.349 -7S4 C28 C CR16 0 -18.401 -1.741 -19.058 -7S4 C01 C CH3 0 -14.183 -2.499 -11.667 -7S4 C02 C CT 0 -13.518 -3.132 -12.900 -7S4 C03 C CH3 0 -13.206 -2.033 -13.921 -7S4 C04 C CH3 0 -12.193 -3.772 -12.479 -7S4 C05 C CH1 0 -14.434 -4.214 -13.563 -7S4 N06 N NH1 0 -14.797 -5.264 -12.617 -7S4 C07 C C 0 -14.229 -6.480 -12.595 -7S4 O08 O O 0 -13.464 -6.887 -13.472 -7S4 C09 C CH2 0 -14.506 -7.327 -11.371 -7S4 C11 C CR16 0 -12.373 -7.499 -10.026 -7S4 C12 C CR6 0 -11.560 -7.140 -8.956 -7S4 C14 C CR16 0 -13.282 -5.616 -8.196 -7S4 O16 O O2 0 -11.173 -5.883 -6.999 -7S4 O18 O O2 0 -10.312 -7.654 -8.716 -7S4 C19 C CH3 0 -9.355 -7.608 -9.772 -7S4 N20 N NH1 0 -15.630 -3.619 -14.150 -7S4 N22 N N 0 -15.979 -4.898 -16.096 -7S4 C23 C CSP 0 -15.863 -6.101 -15.571 -7S4 N24 N NSP 0 -15.794 -7.197 -15.233 -7S4 N25 N NH1 0 -16.489 -2.615 -15.986 -7S4 C27 C CR16 0 -18.085 -2.011 -17.714 -7S4 C29 C CR16 0 -17.447 -1.804 -20.031 -7S4 C30 C CR66 0 -16.110 -2.144 -19.706 -7S4 C31 C CR66 0 -15.765 -2.422 -18.349 -7S4 C32 C CR16 0 -14.415 -2.755 -18.081 -7S4 C33 C CR16 0 -13.518 -2.799 -19.107 -7S4 C34 C CR16 0 -13.955 -2.508 -20.416 -7S4 N35 N NRD6 0 -15.199 -2.190 -20.731 -7S4 H1 H H 0 -14.924 -5.604 -9.387 -7S4 H2 H H 0 -10.352 -4.426 -8.066 -7S4 H3 H H 0 -9.329 -5.193 -7.128 -7S4 H4 H H 0 -10.353 -4.158 -6.503 -7S4 H5 H H 0 -19.278 -1.516 -19.287 -7S4 H6 H H 0 -15.109 -2.787 -11.603 -7S4 H7 H H 0 -14.156 -1.529 -11.739 -7S4 H8 H H 0 -13.711 -2.769 -10.860 -7S4 H9 H H 0 -12.515 -1.447 -13.568 -7S4 H10 H H 0 -14.008 -1.512 -14.100 -7S4 H11 H H 0 -12.894 -2.438 -14.749 -7S4 H12 H H 0 -11.785 -4.210 -13.246 -7S4 H13 H H 0 -12.351 -4.429 -11.779 -7S4 H14 H H 0 -11.591 -3.085 -12.143 -7S4 H15 H H 0 -13.902 -4.606 -14.290 -7S4 H16 H H 0 -15.425 -5.096 -12.036 -7S4 H17 H H 0 -15.446 -7.236 -11.123 -7S4 H18 H H 0 -14.340 -8.264 -11.592 -7S4 H19 H H 0 -12.064 -8.138 -10.650 -7S4 H20 H H 0 -13.599 -4.976 -7.578 -7S4 H21 H H 0 -9.361 -6.726 -10.182 -7S4 H22 H H 0 -9.579 -8.277 -10.440 -7S4 H23 H H 0 -8.471 -7.791 -9.414 -7S4 H24 H H 0 -16.130 -3.127 -13.632 -7S4 H25 H H 0 -16.557 -1.918 -15.462 -7S4 H26 H H 0 -18.763 -1.962 -17.056 -7S4 H27 H H 0 -17.674 -1.621 -20.928 -7S4 H28 H H 0 -14.140 -2.945 -17.204 -7S4 H29 H H 0 -12.616 -3.020 -18.946 -7S4 H30 H H 0 -13.322 -2.542 -21.114 +7S4 C10 C1 C CR6 0 -2.946 0.793 1.588 +7S4 C13 C2 C CR6 0 -5.313 -0.711 1.743 +7S4 C15 C3 C CR16 0 -4.162 1.350 1.254 +7S4 C17 C4 C CH3 0 -7.710 -1.201 1.525 +7S4 C21 C5 C C 0 2.445 0.530 -1.645 +7S4 C26 C6 C CR6 0 4.437 1.497 -0.293 +7S4 C28 C7 C CR16 0 5.140 3.790 0.019 +7S4 C01 C8 C CH3 0 -2.302 -0.830 -2.519 +7S4 C02 C9 C CT 0 -0.827 -1.231 -2.289 +7S4 C03 C10 C CH3 0 -0.811 -2.532 -1.455 +7S4 C04 C11 C CH3 0 -0.196 -1.535 -3.667 +7S4 C05 C12 C CH1 0 -0.064 -0.029 -1.617 +7S4 N06 N1 N NH1 0 -0.552 0.341 -0.288 +7S4 C07 C13 C C 0 -1.095 1.523 0.082 +7S4 O08 O1 O O 0 -1.174 2.515 -0.667 +7S4 C09 C14 C CH2 0 -1.667 1.595 1.489 +7S4 C11 C15 C CR16 0 -2.914 -0.540 1.996 +7S4 C12 C16 C CR6 0 -4.079 -1.299 2.087 +7S4 C14 C17 C CR16 0 -5.343 0.620 1.331 +7S4 O16 O2 O O 0 -6.372 -1.574 1.879 +7S4 O18 O3 O O 0 -4.200 -2.616 2.475 +7S4 C19 C18 C CH3 0 -3.063 -3.417 2.821 +7S4 N20 N2 N NH1 0 1.368 -0.230 -1.400 +7S4 N22 N3 N N20 0 2.474 1.439 -2.626 +7S4 C23 C19 C CSP 0 1.835 1.504 -3.773 +7S4 N24 N4 N NSP 0 1.280 1.563 -4.772 +7S4 N25 N5 N NH1 0 3.454 0.534 -0.702 +7S4 C27 C20 C CR16 0 4.200 2.844 -0.413 +7S4 C29 C21 C CR16 0 6.303 3.398 0.605 +7S4 C30 C22 C CR66 0 6.581 2.026 0.786 +7S4 C31 C23 C CR66 0 5.652 1.049 0.358 +7S4 C32 C24 C CR16 0 6.009 -0.304 0.568 +7S4 C33 C25 C CR16 0 7.191 -0.602 1.176 +7S4 C34 C26 C CR16 0 8.038 0.442 1.572 +7S4 N35 N6 N N20 0 7.769 1.717 1.390 +7S4 H1 H1 H H 0 -4.196 2.251 0.972 +7S4 H2 H2 H H 0 -7.995 -0.452 2.075 +7S4 H3 H3 H H 0 -8.303 -1.954 1.674 +7S4 H4 H4 H H 0 -7.740 -0.946 0.588 +7S4 H5 H5 H H 0 4.963 4.703 -0.097 +7S4 H6 H6 H H 0 -2.779 -1.548 -2.979 +7S4 H7 H7 H H 0 -2.349 -0.020 -3.063 +7S4 H8 H8 H H 0 -2.740 -0.660 -1.662 +7S4 H9 H9 H H 0 -1.311 -3.235 -1.913 +7S4 H10 H10 H H 0 -1.216 -2.369 -0.581 +7S4 H11 H11 H H 0 0.109 -2.830 -1.323 +7S4 H12 H12 H H 0 -0.210 -0.734 -4.227 +7S4 H13 H13 H H 0 -0.696 -2.244 -4.118 +7S4 H14 H14 H H 0 0.729 -1.825 -3.556 +7S4 H15 H15 H H 0 -0.176 0.754 -2.211 +7S4 H16 H16 H H 0 -0.444 -0.261 0.337 +7S4 H17 H17 H H 0 -1.845 2.532 1.717 +7S4 H18 H18 H H 0 -1.006 1.247 2.124 +7S4 H19 H19 H H 0 -2.081 -0.923 2.221 +7S4 H20 H20 H H 0 -6.157 1.032 1.101 +7S4 H21 H21 H H 0 -2.455 -3.463 2.064 +7S4 H22 H22 H H 0 -3.359 -4.312 3.052 +7S4 H23 H23 H H 0 -2.606 -3.021 3.581 +7S4 H24 H24 H H 0 1.580 -1.000 -1.043 +7S4 H25 H25 H H 0 3.452 -0.187 -0.220 +7S4 H26 H26 H H 0 3.401 3.143 -0.820 +7S4 H27 H27 H H 0 6.928 4.042 0.897 +7S4 H28 H28 H H 0 5.433 -0.995 0.295 +7S4 H29 H29 H H 0 7.438 -1.497 1.328 +7S4 H30 H30 H H 0 8.852 0.221 1.991 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7S4 C10 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>} +7S4 C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,2|H<1>} +7S4 C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +7S4 C17 C(OC[6a])(H)3 +7S4 C21 C(NC[6a]H)(NCH)(NC) +7S4 C26 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NCH){1|N<2>,2|C<3>,2|H<1>} +7S4 C28 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|N<2>,1|N<3>} +7S4 C01 C(CC3)(H)3 +7S4 C02 C(CHNN)(CH3)3 +7S4 C03 C(CC3)(H)3 +7S4 C04 C(CC3)(H)3 +7S4 C05 C(CC3)(NCH)2(H) +7S4 N06 N(CCHN)(CCO)(H) +7S4 C07 C(CC[6a]HH)(NCH)(O) +7S4 O08 O(CCN) +7S4 C09 C(C[6a]C[6a]2)(CNO)(H)2 +7S4 C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +7S4 C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|H<1>} +7S4 C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|O<2>} +7S4 O16 O(C[6a]C[6a]2)(CH3) +7S4 O18 O(C[6a]C[6a]2)(CH3) +7S4 C19 C(OC[6a])(H)3 +7S4 N20 N(CCHN)(CNN)(H) +7S4 N22 N(CNN)(CN) +7S4 C23 C(NC)(N) +7S4 N24 N(CN) +7S4 N25 N(C[6a]C[6a,6a]C[6a])(CNN)(H) +7S4 C27 C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +7S4 C29 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +7S4 C30 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|N<3>,2|C<3>,3|H<1>} +7S4 C31 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){2|C<3>,3|H<1>} +7S4 C32 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +7S4 C33 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +7S4 C34 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +7S4 N35 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +7S4 H1 H(C[6a]C[6a]2) +7S4 H2 H(CHHO) +7S4 H3 H(CHHO) +7S4 H4 H(CHHO) +7S4 H5 H(C[6a]C[6a]2) +7S4 H6 H(CCHH) +7S4 H7 H(CCHH) +7S4 H8 H(CCHH) +7S4 H9 H(CCHH) +7S4 H10 H(CCHH) +7S4 H11 H(CCHH) +7S4 H12 H(CCHH) +7S4 H13 H(CCHH) +7S4 H14 H(CCHH) +7S4 H15 H(CCNN) +7S4 H16 H(NCC) +7S4 H17 H(CC[6a]CH) +7S4 H18 H(CC[6a]CH) +7S4 H19 H(C[6a]C[6a]2) +7S4 H20 H(C[6a]C[6a]2) +7S4 H21 H(CHHO) +7S4 H22 H(CHHO) +7S4 H23 H(CHHO) +7S4 H24 H(NCC) +7S4 H25 H(NC[6a]C) +7S4 H26 H(C[6a]C[6a]2) +7S4 H27 H(C[6a]C[6a,6a]C[6a]) +7S4 H28 H(C[6a]C[6a,6a]C[6a]) +7S4 H29 H(C[6a]C[6a]2) +7S4 H30 H(C[6a]C[6a]N[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7S4 C34 N35 SINGLE y 1.318 0.0100 1.318 0.0100 -7S4 C33 C34 DOUBLE y 1.406 0.0100 1.406 0.0100 -7S4 C30 N35 DOUBLE y 1.370 0.0100 1.370 0.0100 -7S4 C32 C33 SINGLE y 1.359 0.0100 1.359 0.0100 -7S4 C29 C30 SINGLE y 1.413 0.0127 1.413 0.0127 -7S4 C30 C31 SINGLE y 1.421 0.0100 1.421 0.0100 -7S4 C28 C29 DOUBLE y 1.362 0.0100 1.362 0.0100 -7S4 C31 C32 DOUBLE y 1.411 0.0100 1.411 0.0100 -7S4 C26 C31 SINGLE y 1.440 0.0100 1.440 0.0100 -7S4 C28 C27 SINGLE y 1.404 0.0100 1.404 0.0100 -7S4 C26 C27 DOUBLE y 1.366 0.0115 1.366 0.0115 -7S4 C26 N25 SINGLE n 1.420 0.0126 1.420 0.0126 -7S4 N22 C23 SINGLE n 1.316 0.0100 1.316 0.0100 -7S4 C21 N22 DOUBLE n 1.293 0.0200 1.293 0.0200 -7S4 C23 N24 TRIPLE n 1.149 0.0200 1.149 0.0200 -7S4 C21 N25 SINGLE n 1.353 0.0196 1.353 0.0196 -7S4 C21 N20 SINGLE n 1.331 0.0128 1.331 0.0128 -7S4 C05 N20 SINGLE n 1.454 0.0100 1.454 0.0100 -7S4 C02 C03 SINGLE n 1.529 0.0110 1.529 0.0110 -7S4 C02 C05 SINGLE n 1.559 0.0100 1.559 0.0100 -7S4 C05 N06 SINGLE n 1.454 0.0100 1.454 0.0100 -7S4 C02 C04 SINGLE n 1.529 0.0110 1.529 0.0110 -7S4 C01 C02 SINGLE n 1.529 0.0110 1.529 0.0110 -7S4 N06 C07 SINGLE n 1.335 0.0100 1.335 0.0100 -7S4 C07 O08 DOUBLE n 1.232 0.0104 1.232 0.0104 -7S4 C07 C09 SINGLE n 1.513 0.0100 1.513 0.0100 -7S4 C10 C09 SINGLE n 1.510 0.0100 1.510 0.0100 -7S4 C10 C11 DOUBLE y 1.393 0.0100 1.393 0.0100 -7S4 C10 C15 SINGLE y 1.380 0.0100 1.380 0.0100 -7S4 C11 C12 SINGLE y 1.386 0.0100 1.386 0.0100 -7S4 C15 C14 DOUBLE y 1.391 0.0100 1.391 0.0100 -7S4 C12 O18 SINGLE n 1.369 0.0100 1.369 0.0100 -7S4 C13 C12 DOUBLE y 1.408 0.0100 1.408 0.0100 -7S4 O18 C19 SINGLE n 1.424 0.0117 1.424 0.0117 -7S4 C13 C14 SINGLE y 1.386 0.0100 1.386 0.0100 -7S4 C13 O16 SINGLE n 1.364 0.0100 1.364 0.0100 -7S4 C17 O16 SINGLE n 1.424 0.0117 1.424 0.0117 -7S4 C15 H1 SINGLE n 1.082 0.0130 0.943 0.0173 -7S4 C17 H2 SINGLE n 1.089 0.0100 0.971 0.0157 -7S4 C17 H3 SINGLE n 1.089 0.0100 0.971 0.0157 -7S4 C17 H4 SINGLE n 1.089 0.0100 0.971 0.0157 -7S4 C28 H5 SINGLE n 1.082 0.0130 0.934 0.0100 -7S4 C01 H6 SINGLE n 1.089 0.0100 0.973 0.0146 -7S4 C01 H7 SINGLE n 1.089 0.0100 0.973 0.0146 -7S4 C01 H8 SINGLE n 1.089 0.0100 0.973 0.0146 -7S4 C03 H9 SINGLE n 1.089 0.0100 0.973 0.0146 -7S4 C03 H10 SINGLE n 1.089 0.0100 0.973 0.0146 -7S4 C03 H11 SINGLE n 1.089 0.0100 0.973 0.0146 -7S4 C04 H12 SINGLE n 1.089 0.0100 0.973 0.0146 -7S4 C04 H13 SINGLE n 1.089 0.0100 0.973 0.0146 -7S4 C04 H14 SINGLE n 1.089 0.0100 0.973 0.0146 -7S4 C05 H15 SINGLE n 1.089 0.0100 0.983 0.0100 -7S4 N06 H16 SINGLE n 1.016 0.0100 0.872 0.0200 -7S4 C09 H17 SINGLE n 1.089 0.0100 0.977 0.0143 -7S4 C09 H18 SINGLE n 1.089 0.0100 0.977 0.0143 -7S4 C11 H19 SINGLE n 1.082 0.0130 0.945 0.0164 -7S4 C14 H20 SINGLE n 1.082 0.0130 0.944 0.0200 -7S4 C19 H21 SINGLE n 1.089 0.0100 0.971 0.0157 -7S4 C19 H22 SINGLE n 1.089 0.0100 0.971 0.0157 -7S4 C19 H23 SINGLE n 1.089 0.0100 0.971 0.0157 -7S4 N20 H24 SINGLE n 1.016 0.0100 0.872 0.0200 -7S4 N25 H25 SINGLE n 1.016 0.0100 0.874 0.0200 -7S4 C27 H26 SINGLE n 1.082 0.0130 0.946 0.0200 -7S4 C29 H27 SINGLE n 1.082 0.0130 0.943 0.0197 -7S4 C32 H28 SINGLE n 1.082 0.0130 0.940 0.0117 -7S4 C33 H29 SINGLE n 1.082 0.0130 0.942 0.0187 -7S4 C34 H30 SINGLE n 1.082 0.0130 0.943 0.0200 +7S4 C34 N35 SINGLE y 1.317 0.0107 1.317 0.0107 +7S4 C33 C34 DOUBLE y 1.402 0.0103 1.402 0.0103 +7S4 C30 N35 DOUBLE y 1.369 0.0100 1.369 0.0100 +7S4 C32 C33 SINGLE y 1.362 0.0100 1.362 0.0100 +7S4 C29 C30 SINGLE y 1.413 0.0103 1.413 0.0103 +7S4 C30 C31 SINGLE y 1.412 0.0100 1.412 0.0100 +7S4 C28 C29 DOUBLE y 1.364 0.0100 1.364 0.0100 +7S4 C31 C32 DOUBLE y 1.411 0.0100 1.411 0.0100 +7S4 C26 C31 SINGLE y 1.440 0.0100 1.440 0.0100 +7S4 C28 C27 SINGLE y 1.404 0.0100 1.404 0.0100 +7S4 C26 C27 DOUBLE y 1.368 0.0111 1.368 0.0111 +7S4 C26 N25 SINGLE n 1.418 0.0140 1.418 0.0140 +7S4 N22 C23 SINGLE n 1.312 0.0100 1.312 0.0100 +7S4 C21 N22 DOUBLE n 1.331 0.0100 1.331 0.0100 +7S4 C23 N24 TRIPLE n 1.145 0.0169 1.145 0.0169 +7S4 C21 N25 SINGLE n 1.355 0.0177 1.355 0.0177 +7S4 C21 N20 SINGLE n 1.330 0.0100 1.330 0.0100 +7S4 C05 N20 SINGLE n 1.453 0.0100 1.453 0.0100 +7S4 C02 C03 SINGLE n 1.532 0.0100 1.532 0.0100 +7S4 C02 C05 SINGLE n 1.555 0.0100 1.555 0.0100 +7S4 C05 N06 SINGLE n 1.456 0.0100 1.456 0.0100 +7S4 C02 C04 SINGLE n 1.532 0.0100 1.532 0.0100 +7S4 C01 C02 SINGLE n 1.532 0.0100 1.532 0.0100 +7S4 N06 C07 SINGLE n 1.336 0.0144 1.336 0.0144 +7S4 C07 O08 DOUBLE n 1.238 0.0200 1.238 0.0200 +7S4 C07 C09 SINGLE n 1.517 0.0144 1.517 0.0144 +7S4 C10 C09 SINGLE n 1.512 0.0100 1.512 0.0100 +7S4 C10 C11 DOUBLE y 1.395 0.0124 1.395 0.0124 +7S4 C10 C15 SINGLE y 1.381 0.0100 1.381 0.0100 +7S4 C11 C12 SINGLE y 1.386 0.0100 1.386 0.0100 +7S4 C15 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 +7S4 C12 O18 SINGLE n 1.369 0.0100 1.369 0.0100 +7S4 C13 C12 DOUBLE y 1.407 0.0100 1.407 0.0100 +7S4 O18 C19 SINGLE n 1.424 0.0142 1.424 0.0142 +7S4 C13 C14 SINGLE y 1.386 0.0102 1.386 0.0102 +7S4 C13 O16 SINGLE n 1.364 0.0100 1.364 0.0100 +7S4 C17 O16 SINGLE n 1.424 0.0142 1.424 0.0142 +7S4 C15 H1 SINGLE n 1.085 0.0150 0.944 0.0143 +7S4 C17 H2 SINGLE n 1.092 0.0100 0.971 0.0159 +7S4 C17 H3 SINGLE n 1.092 0.0100 0.971 0.0159 +7S4 C17 H4 SINGLE n 1.092 0.0100 0.971 0.0159 +7S4 C28 H5 SINGLE n 1.085 0.0150 0.937 0.0100 +7S4 C01 H6 SINGLE n 1.092 0.0100 0.975 0.0146 +7S4 C01 H7 SINGLE n 1.092 0.0100 0.975 0.0146 +7S4 C01 H8 SINGLE n 1.092 0.0100 0.975 0.0146 +7S4 C03 H9 SINGLE n 1.092 0.0100 0.975 0.0146 +7S4 C03 H10 SINGLE n 1.092 0.0100 0.975 0.0146 +7S4 C03 H11 SINGLE n 1.092 0.0100 0.975 0.0146 +7S4 C04 H12 SINGLE n 1.092 0.0100 0.975 0.0146 +7S4 C04 H13 SINGLE n 1.092 0.0100 0.975 0.0146 +7S4 C04 H14 SINGLE n 1.092 0.0100 0.975 0.0146 +7S4 C05 H15 SINGLE n 1.092 0.0100 0.991 0.0200 +7S4 N06 H16 SINGLE n 1.013 0.0120 0.872 0.0200 +7S4 C09 H17 SINGLE n 1.092 0.0100 0.980 0.0163 +7S4 C09 H18 SINGLE n 1.092 0.0100 0.980 0.0163 +7S4 C11 H19 SINGLE n 1.085 0.0150 0.945 0.0144 +7S4 C14 H20 SINGLE n 1.085 0.0150 0.943 0.0178 +7S4 C19 H21 SINGLE n 1.092 0.0100 0.971 0.0159 +7S4 C19 H22 SINGLE n 1.092 0.0100 0.971 0.0159 +7S4 C19 H23 SINGLE n 1.092 0.0100 0.971 0.0159 +7S4 N20 H24 SINGLE n 1.013 0.0120 0.876 0.0200 +7S4 N25 H25 SINGLE n 1.013 0.0120 0.873 0.0200 +7S4 C27 H26 SINGLE n 1.085 0.0150 0.948 0.0200 +7S4 C29 H27 SINGLE n 1.085 0.0150 0.944 0.0200 +7S4 C32 H28 SINGLE n 1.085 0.0150 0.942 0.0160 +7S4 C33 H29 SINGLE n 1.085 0.0150 0.941 0.0183 +7S4 C34 H30 SINGLE n 1.085 0.0150 0.942 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -170,119 +241,120 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7S4 C09 C10 C11 120.625 1.50 -7S4 C09 C10 C15 120.814 1.50 -7S4 C11 C10 C15 118.552 1.50 -7S4 C12 C13 C14 119.617 1.50 -7S4 C12 C13 O16 115.333 1.50 -7S4 C14 C13 O16 125.050 1.50 -7S4 C10 C15 C14 121.602 1.50 -7S4 C10 C15 H1 119.253 1.50 -7S4 C14 C15 H1 119.145 1.50 -7S4 O16 C17 H2 109.428 1.50 -7S4 O16 C17 H3 109.428 1.50 -7S4 O16 C17 H4 109.428 1.50 -7S4 H2 C17 H3 109.509 1.50 -7S4 H2 C17 H4 109.509 1.50 -7S4 H3 C17 H4 109.509 1.50 -7S4 N22 C21 N25 123.043 1.50 -7S4 N22 C21 N20 119.611 2.67 -7S4 N25 C21 N20 117.347 3.00 -7S4 C31 C26 C27 120.121 1.61 -7S4 C31 C26 N25 117.639 1.50 -7S4 C27 C26 N25 122.240 2.38 -7S4 C29 C28 C27 121.096 1.50 -7S4 C29 C28 H5 119.485 1.50 -7S4 C27 C28 H5 119.419 1.50 -7S4 C02 C01 H6 109.575 1.50 -7S4 C02 C01 H7 109.575 1.50 -7S4 C02 C01 H8 109.575 1.50 -7S4 H6 C01 H7 109.377 1.50 -7S4 H6 C01 H8 109.377 1.50 -7S4 H7 C01 H8 109.377 1.50 -7S4 C03 C02 C05 109.736 1.93 -7S4 C03 C02 C04 108.765 1.50 -7S4 C03 C02 C01 108.765 1.50 -7S4 C05 C02 C04 109.736 1.93 -7S4 C05 C02 C01 109.736 1.93 -7S4 C04 C02 C01 108.765 1.50 -7S4 C02 C03 H9 109.575 1.50 -7S4 C02 C03 H10 109.575 1.50 -7S4 C02 C03 H11 109.575 1.50 -7S4 H9 C03 H10 109.377 1.50 -7S4 H9 C03 H11 109.377 1.50 -7S4 H10 C03 H11 109.377 1.50 -7S4 C02 C04 H12 109.575 1.50 -7S4 C02 C04 H13 109.575 1.50 -7S4 C02 C04 H14 109.575 1.50 -7S4 H12 C04 H13 109.377 1.50 -7S4 H12 C04 H14 109.377 1.50 -7S4 H13 C04 H14 109.377 1.50 -7S4 N20 C05 C02 111.308 2.28 -7S4 N20 C05 N06 108.186 3.00 -7S4 N20 C05 H15 108.169 1.50 -7S4 C02 C05 N06 111.308 2.28 -7S4 C02 C05 H15 106.659 1.50 -7S4 N06 C05 H15 108.169 1.50 -7S4 C05 N06 C07 121.966 1.75 -7S4 C05 N06 H16 119.189 1.50 -7S4 C07 N06 H16 118.846 1.94 -7S4 N06 C07 O08 122.582 1.50 -7S4 N06 C07 C09 116.182 1.50 -7S4 O08 C07 C09 121.236 1.50 -7S4 C07 C09 C10 112.734 2.05 -7S4 C07 C09 H17 108.905 1.50 -7S4 C07 C09 H18 108.905 1.50 -7S4 C10 C09 H17 109.288 1.50 -7S4 C10 C09 H18 109.288 1.50 -7S4 H17 C09 H18 108.049 1.50 -7S4 C10 C11 C12 120.969 1.50 -7S4 C10 C11 H19 119.474 1.50 -7S4 C12 C11 H19 119.556 1.50 -7S4 C11 C12 O18 125.071 1.50 -7S4 C11 C12 C13 119.436 1.50 -7S4 O18 C12 C13 115.493 1.50 -7S4 C15 C14 C13 119.824 1.50 -7S4 C15 C14 H20 120.217 1.50 -7S4 C13 C14 H20 119.960 1.50 -7S4 C13 O16 C17 117.276 1.50 -7S4 C12 O18 C19 117.276 1.50 -7S4 O18 C19 H21 109.428 1.50 -7S4 O18 C19 H22 109.428 1.50 -7S4 O18 C19 H23 109.428 1.50 -7S4 H21 C19 H22 109.509 1.50 -7S4 H21 C19 H23 109.509 1.50 -7S4 H22 C19 H23 109.509 1.50 -7S4 C21 N20 C05 125.239 2.09 -7S4 C21 N20 H24 116.243 1.50 -7S4 C05 N20 H24 118.517 1.50 -7S4 C23 N22 C21 118.773 2.35 -7S4 N22 C23 N24 173.416 1.53 -7S4 C26 N25 C21 127.241 2.78 -7S4 C26 N25 H25 116.523 2.56 -7S4 C21 N25 H25 116.235 1.80 -7S4 C28 C27 C26 120.660 1.50 -7S4 C28 C27 H26 119.610 1.50 -7S4 C26 C27 H26 119.730 1.50 -7S4 C30 C29 C28 120.441 1.50 -7S4 C30 C29 H27 119.496 1.50 -7S4 C28 C29 H27 120.063 1.50 -7S4 N35 C30 C29 117.540 1.50 -7S4 N35 C30 C31 123.281 1.50 -7S4 C29 C30 C31 119.179 1.50 -7S4 C30 C31 C32 118.336 1.50 -7S4 C30 C31 C26 118.503 1.50 -7S4 C32 C31 C26 123.161 1.55 -7S4 C33 C32 C31 119.124 1.50 -7S4 C33 C32 H28 120.890 1.50 -7S4 C31 C32 H28 119.987 1.50 -7S4 C34 C33 C32 118.622 1.50 -7S4 C34 C33 H29 120.549 1.50 -7S4 C32 C33 H29 120.829 1.50 -7S4 N35 C34 C33 123.942 1.50 -7S4 N35 C34 H30 117.806 1.50 -7S4 C33 C34 H30 118.251 1.50 -7S4 C34 N35 C30 116.695 1.50 +7S4 C09 C10 C11 120.270 1.50 +7S4 C09 C10 C15 121.108 1.50 +7S4 C11 C10 C15 118.622 1.50 +7S4 C12 C13 C14 119.592 1.50 +7S4 C12 C13 O16 115.372 1.50 +7S4 C14 C13 O16 125.036 1.50 +7S4 C10 C15 C14 121.605 1.50 +7S4 C10 C15 H1 119.258 1.50 +7S4 C14 C15 H1 119.137 1.50 +7S4 O16 C17 H2 109.437 1.50 +7S4 O16 C17 H3 109.437 1.50 +7S4 O16 C17 H4 109.437 1.50 +7S4 H2 C17 H3 109.501 1.55 +7S4 H2 C17 H4 109.501 1.55 +7S4 H3 C17 H4 109.501 1.55 +7S4 N22 C21 N25 121.600 3.00 +7S4 N22 C21 N20 119.209 1.50 +7S4 N25 C21 N20 119.191 1.50 +7S4 C31 C26 C27 120.192 2.36 +7S4 C31 C26 N25 117.454 2.09 +7S4 C27 C26 N25 122.354 3.00 +7S4 C29 C28 C27 120.856 1.50 +7S4 C29 C28 H5 119.667 1.50 +7S4 C27 C28 H5 119.477 1.50 +7S4 C02 C01 H6 109.578 1.50 +7S4 C02 C01 H7 109.578 1.50 +7S4 C02 C01 H8 109.578 1.50 +7S4 H6 C01 H7 109.371 1.86 +7S4 H6 C01 H8 109.371 1.86 +7S4 H7 C01 H8 109.371 1.86 +7S4 C03 C02 C05 109.745 3.00 +7S4 C03 C02 C04 108.612 2.42 +7S4 C03 C02 C01 108.612 2.42 +7S4 C05 C02 C04 109.745 3.00 +7S4 C05 C02 C01 109.745 3.00 +7S4 C04 C02 C01 108.612 2.42 +7S4 C02 C03 H9 109.578 1.50 +7S4 C02 C03 H10 109.578 1.50 +7S4 C02 C03 H11 109.578 1.50 +7S4 H9 C03 H10 109.371 1.86 +7S4 H9 C03 H11 109.371 1.86 +7S4 H10 C03 H11 109.371 1.86 +7S4 C02 C04 H12 109.578 1.50 +7S4 C02 C04 H13 109.578 1.50 +7S4 C02 C04 H14 109.578 1.50 +7S4 H12 C04 H13 109.371 1.86 +7S4 H12 C04 H14 109.371 1.86 +7S4 H13 C04 H14 109.371 1.86 +7S4 N20 C05 C02 112.351 1.50 +7S4 N20 C05 N06 107.173 3.00 +7S4 N20 C05 H15 108.137 1.50 +7S4 C02 C05 N06 112.351 1.50 +7S4 C02 C05 H15 107.027 3.00 +7S4 N06 C05 H15 108.137 1.50 +7S4 C05 N06 C07 121.973 2.99 +7S4 C05 N06 H16 119.042 3.00 +7S4 C07 N06 H16 118.985 3.00 +7S4 N06 C07 O08 122.616 1.64 +7S4 N06 C07 C09 116.033 1.82 +7S4 O08 C07 C09 121.350 1.95 +7S4 C07 C09 C10 112.626 3.00 +7S4 C07 C09 H17 108.965 1.50 +7S4 C07 C09 H18 108.965 1.50 +7S4 C10 C09 H17 109.234 1.50 +7S4 C10 C09 H18 109.234 1.50 +7S4 H17 C09 H18 107.963 1.50 +7S4 C10 C11 C12 120.892 1.50 +7S4 C10 C11 H19 119.538 1.50 +7S4 C12 C11 H19 119.571 1.50 +7S4 C11 C12 O18 125.037 1.50 +7S4 C11 C12 C13 119.450 1.50 +7S4 O18 C12 C13 115.513 1.50 +7S4 C15 C14 C13 119.839 1.50 +7S4 C15 C14 H20 120.210 1.50 +7S4 C13 C14 H20 119.951 1.50 +7S4 C13 O16 C17 117.201 1.50 +7S4 C12 O18 C19 117.201 1.50 +7S4 O18 C19 H21 109.437 1.50 +7S4 O18 C19 H22 109.437 1.50 +7S4 O18 C19 H23 109.437 1.50 +7S4 H21 C19 H22 109.501 1.55 +7S4 H21 C19 H23 109.501 1.55 +7S4 H22 C19 H23 109.501 1.55 +7S4 C21 N20 C05 124.991 2.81 +7S4 C21 N20 H24 116.512 3.00 +7S4 C05 N20 H24 118.497 3.00 +7S4 C23 N22 C21 119.895 3.00 +7S4 N22 C23 N24 180.000 3.00 +7S4 C26 N25 C21 127.282 3.00 +7S4 C26 N25 H25 116.173 3.00 +7S4 C21 N25 H25 116.545 3.00 +7S4 C28 C27 C26 120.600 1.50 +7S4 C28 C27 H26 119.720 1.50 +7S4 C26 C27 H26 119.680 1.50 +7S4 C30 C29 C28 120.375 1.50 +7S4 C30 C29 H27 119.561 1.50 +7S4 C28 C29 H27 120.065 1.50 +7S4 N35 C30 C29 117.289 1.50 +7S4 N35 C30 C31 123.151 1.50 +7S4 C29 C30 C31 119.561 1.50 +7S4 C30 C31 C32 118.331 1.50 +7S4 C30 C31 C26 118.417 1.50 +7S4 C32 C31 C26 123.253 2.12 +7S4 C33 C32 C31 119.087 1.50 +7S4 C33 C32 H28 120.827 1.50 +7S4 C31 C32 H28 120.086 1.50 +7S4 C34 C33 C32 118.683 1.50 +7S4 C34 C33 H29 120.551 1.50 +7S4 C32 C33 H29 120.766 1.50 +7S4 N35 C34 C33 123.881 1.50 +7S4 N35 C34 H30 117.840 1.50 +7S4 C33 C34 H30 118.278 1.50 +7S4 C34 N35 C30 116.867 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -293,41 +365,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7S4 sp2_sp3_20 C11 C10 C09 C07 -90.000 10.0 6 -7S4 const_sp2_sp2_3 C09 C10 C11 C12 180.000 5.0 2 -7S4 const_63 C09 C10 C15 C14 180.000 10.0 2 -7S4 sp2_sp3_7 C07 N06 C05 N20 0.000 10.0 6 -7S4 sp2_sp3_1 C21 N20 C05 C02 0.000 10.0 6 -7S4 sp2_sp2_17 O08 C07 N06 C05 0.000 5.0 2 -7S4 sp2_sp3_14 N06 C07 C09 C10 120.000 10.0 6 -7S4 const_sp2_sp2_6 C10 C11 C12 O18 180.000 5.0 2 -7S4 sp2_sp2_19 C11 C12 O18 C19 180.000 5.0 2 -7S4 const_12 O18 C12 C13 O16 0.000 10.0 2 -7S4 const_15 O16 C13 C14 C15 180.000 10.0 2 -7S4 sp2_sp2_21 C12 C13 O16 C17 180.000 5.0 2 -7S4 sp3_sp3_38 H21 C19 O18 C12 -60.000 10.0 3 -7S4 other_tor_1 N24 C23 N22 C21 90.000 10.0 1 -7S4 const_30 C28 C29 C30 N35 180.000 10.0 2 -7S4 const_25 N35 C30 C31 C32 0.000 10.0 2 -7S4 const_42 C29 C30 N35 C34 180.000 10.0 2 -7S4 const_17 C13 C14 C15 C10 0.000 10.0 2 -7S4 const_53 C30 C31 C32 C33 0.000 10.0 2 -7S4 const_49 C31 C32 C33 C34 0.000 10.0 2 -7S4 const_45 C32 C33 C34 N35 0.000 10.0 2 -7S4 const_43 C33 C34 N35 C30 0.000 10.0 2 -7S4 sp3_sp3_42 H2 C17 O16 C13 -60.000 10.0 3 -7S4 sp2_sp2_13 N22 C21 N20 C05 0.000 5.0 2 -7S4 sp2_sp2_5 N25 C21 N22 C23 180.000 5.0 2 -7S4 sp2_sp2_9 N22 C21 N25 C26 0.000 5.0 2 -7S4 sp2_sp2_1 C31 C26 N25 C21 180.000 5.0 2 -7S4 const_59 N25 C26 C27 C28 180.000 10.0 2 -7S4 const_23 N25 C26 C31 C30 180.000 10.0 2 -7S4 const_37 C26 C27 C28 C29 0.000 10.0 2 -7S4 const_33 C27 C28 C29 C30 0.000 10.0 2 -7S4 sp3_sp3_29 H6 C01 C02 C03 -60.000 10.0 3 -7S4 sp3_sp3_19 C03 C02 C04 H12 180.000 10.0 3 -7S4 sp3_sp3_13 C03 C02 C05 N20 60.000 10.0 3 -7S4 sp3_sp3_1 C05 C02 C03 H9 180.000 10.0 3 +7S4 sp2_sp3_1 C11 C10 C09 C07 -90.000 20.0 6 +7S4 const_0 C09 C10 C11 C12 180.000 0.0 1 +7S4 const_1 C09 C10 C15 C14 180.000 0.0 1 +7S4 sp2_sp3_2 C07 N06 C05 N20 0.000 20.0 6 +7S4 sp2_sp3_3 C21 N20 C05 C02 0.000 20.0 6 +7S4 sp2_sp2_1 O08 C07 N06 C05 0.000 5.0 2 +7S4 sp2_sp3_4 N06 C07 C09 C10 120.000 20.0 6 +7S4 const_2 C10 C11 C12 O18 180.000 0.0 1 +7S4 sp2_sp2_2 C11 C12 O18 C19 180.000 5.0 2 +7S4 const_3 O18 C12 C13 O16 0.000 0.0 1 +7S4 const_4 O16 C13 C14 C15 180.000 0.0 1 +7S4 sp2_sp2_3 C12 C13 O16 C17 180.000 5.0 2 +7S4 sp2_sp3_5 H21 C19 O18 C12 -60.000 20.0 3 +7S4 const_5 C28 C29 C30 N35 180.000 0.0 1 +7S4 const_6 N35 C30 C31 C32 0.000 0.0 1 +7S4 const_7 C29 C30 N35 C34 180.000 0.0 1 +7S4 const_8 C13 C14 C15 C10 0.000 0.0 1 +7S4 const_9 C30 C31 C32 C33 0.000 0.0 1 +7S4 const_10 C31 C32 C33 C34 0.000 0.0 1 +7S4 const_11 C32 C33 C34 N35 0.000 0.0 1 +7S4 const_12 C33 C34 N35 C30 0.000 0.0 1 +7S4 sp2_sp3_6 H2 C17 O16 C13 -60.000 20.0 3 +7S4 sp2_sp2_4 N22 C21 N20 C05 0.000 5.0 2 +7S4 sp2_sp2_5 N25 C21 N22 C23 180.000 5.0 2 +7S4 sp2_sp2_6 N22 C21 N25 C26 0.000 5.0 2 +7S4 sp2_sp2_7 C31 C26 N25 C21 180.000 5.0 2 +7S4 const_13 N25 C26 C27 C28 180.000 0.0 1 +7S4 const_14 N25 C26 C31 C30 180.000 0.0 1 +7S4 const_15 C26 C27 C28 C29 0.000 0.0 1 +7S4 const_16 C27 C28 C29 C30 0.000 0.0 1 +7S4 sp3_sp3_1 H6 C01 C02 C03 -60.000 10.0 3 +7S4 sp3_sp3_2 C03 C02 C04 H12 180.000 10.0 3 +7S4 sp3_sp3_3 C03 C02 C05 N20 60.000 10.0 3 +7S4 sp3_sp3_4 C05 C02 C03 H9 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -336,81 +408,114 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -7S4 chir_1 C02 C05 C03 C04 both -7S4 chir_2 C05 N06 N20 C02 negative +7S4 chir_1 C05 N06 N20 C02 negative +7S4 chir_2 C02 C05 C03 C04 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -7S4 plan-1 C26 0.020 -7S4 plan-1 C27 0.020 -7S4 plan-1 C28 0.020 -7S4 plan-1 C29 0.020 -7S4 plan-1 C30 0.020 -7S4 plan-1 C31 0.020 -7S4 plan-1 C32 0.020 -7S4 plan-1 C33 0.020 -7S4 plan-1 C34 0.020 -7S4 plan-1 H26 0.020 -7S4 plan-1 H27 0.020 -7S4 plan-1 H28 0.020 -7S4 plan-1 H29 0.020 -7S4 plan-1 H30 0.020 -7S4 plan-1 H5 0.020 -7S4 plan-1 N25 0.020 -7S4 plan-1 N35 0.020 -7S4 plan-2 C09 0.020 -7S4 plan-2 C10 0.020 -7S4 plan-2 C11 0.020 -7S4 plan-2 C12 0.020 -7S4 plan-2 C13 0.020 -7S4 plan-2 C14 0.020 -7S4 plan-2 C15 0.020 -7S4 plan-2 H1 0.020 -7S4 plan-2 H19 0.020 -7S4 plan-2 H20 0.020 -7S4 plan-2 O16 0.020 -7S4 plan-2 O18 0.020 -7S4 plan-3 C21 0.020 -7S4 plan-3 N20 0.020 -7S4 plan-3 N22 0.020 -7S4 plan-3 N25 0.020 -7S4 plan-4 C05 0.020 -7S4 plan-4 C07 0.020 -7S4 plan-4 H16 0.020 -7S4 plan-4 N06 0.020 -7S4 plan-5 C07 0.020 -7S4 plan-5 C09 0.020 -7S4 plan-5 N06 0.020 -7S4 plan-5 O08 0.020 -7S4 plan-6 C05 0.020 -7S4 plan-6 C21 0.020 -7S4 plan-6 H24 0.020 -7S4 plan-6 N20 0.020 -7S4 plan-7 C21 0.020 -7S4 plan-7 C26 0.020 -7S4 plan-7 H25 0.020 -7S4 plan-7 N25 0.020 +7S4 plan-1 C09 0.020 +7S4 plan-1 C10 0.020 +7S4 plan-1 C11 0.020 +7S4 plan-1 C12 0.020 +7S4 plan-1 C13 0.020 +7S4 plan-1 C14 0.020 +7S4 plan-1 C15 0.020 +7S4 plan-1 H1 0.020 +7S4 plan-1 H19 0.020 +7S4 plan-1 H20 0.020 +7S4 plan-1 O16 0.020 +7S4 plan-1 O18 0.020 +7S4 plan-2 C26 0.020 +7S4 plan-2 C27 0.020 +7S4 plan-2 C28 0.020 +7S4 plan-2 C29 0.020 +7S4 plan-2 C30 0.020 +7S4 plan-2 C31 0.020 +7S4 plan-2 C32 0.020 +7S4 plan-2 H26 0.020 +7S4 plan-2 H27 0.020 +7S4 plan-2 H5 0.020 +7S4 plan-2 N25 0.020 +7S4 plan-2 N35 0.020 +7S4 plan-3 C26 0.020 +7S4 plan-3 C29 0.020 +7S4 plan-3 C30 0.020 +7S4 plan-3 C31 0.020 +7S4 plan-3 C32 0.020 +7S4 plan-3 C33 0.020 +7S4 plan-3 C34 0.020 +7S4 plan-3 H28 0.020 +7S4 plan-3 H29 0.020 +7S4 plan-3 H30 0.020 +7S4 plan-3 N35 0.020 +7S4 plan-4 C21 0.020 +7S4 plan-4 N20 0.020 +7S4 plan-4 N22 0.020 +7S4 plan-4 N25 0.020 +7S4 plan-5 C05 0.020 +7S4 plan-5 C07 0.020 +7S4 plan-5 H16 0.020 +7S4 plan-5 N06 0.020 +7S4 plan-6 C07 0.020 +7S4 plan-6 C09 0.020 +7S4 plan-6 N06 0.020 +7S4 plan-6 O08 0.020 +7S4 plan-7 C05 0.020 +7S4 plan-7 C21 0.020 +7S4 plan-7 H24 0.020 +7S4 plan-7 N20 0.020 +7S4 plan-8 C21 0.020 +7S4 plan-8 C26 0.020 +7S4 plan-8 H25 0.020 +7S4 plan-8 N25 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7S4 ring-1 C10 YES +7S4 ring-1 C13 YES +7S4 ring-1 C15 YES +7S4 ring-1 C11 YES +7S4 ring-1 C12 YES +7S4 ring-1 C14 YES +7S4 ring-2 C26 YES +7S4 ring-2 C28 YES +7S4 ring-2 C27 YES +7S4 ring-2 C29 YES +7S4 ring-2 C30 YES +7S4 ring-2 C31 YES +7S4 ring-3 C30 YES +7S4 ring-3 C31 YES +7S4 ring-3 C32 YES +7S4 ring-3 C33 YES +7S4 ring-3 C34 YES +7S4 ring-3 N35 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -7S4 SMILES ACDLabs 12.01 c1(cc(c(OC)cc1)OC)CC(NC(C(C)(C)C)N\C(=N/C#N)Nc2cccc3c2cccn3)=O -7S4 InChI InChI 1.03 InChI=1S/C26H30N6O3/c1-26(2,3)24(31-23(33)15-17-11-12-21(34-4)22(14-17)35-5)32-25(29-16-27)30-20-10-6-9-19-18(20)8-7-13-28-19/h6-14,24H,15H2,1-5H3,(H,31,33)(H2,29,30,32)/t24-/m0/s1 -7S4 InChIKey InChI 1.03 PUHSRMSFDASMAE-DEOSSOPVSA-N -7S4 SMILES_CANONICAL CACTVS 3.385 COc1ccc(CC(=O)N[C@@H](NC(Nc2cccc3ncccc23)=NC#N)C(C)(C)C)cc1OC -7S4 SMILES CACTVS 3.385 COc1ccc(CC(=O)N[CH](NC(Nc2cccc3ncccc23)=NC#N)C(C)(C)C)cc1OC -7S4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC(C)(C)[C@@H](NC(=O)Cc1ccc(c(c1)OC)OC)N/C(=N\C#N)/Nc2cccc3c2cccn3 -7S4 SMILES "OpenEye OEToolkits" 2.0.6 CC(C)(C)C(NC(=O)Cc1ccc(c(c1)OC)OC)NC(=NC#N)Nc2cccc3c2cccn3 +7S4 SMILES ACDLabs 12.01 "c1(cc(c(OC)cc1)OC)CC(NC(C(C)(C)C)N\C(=N/C#N)Nc2cccc3c2cccn3)=O" +7S4 InChI InChI 1.03 "InChI=1S/C26H30N6O3/c1-26(2,3)24(31-23(33)15-17-11-12-21(34-4)22(14-17)35-5)32-25(29-16-27)30-20-10-6-9-19-18(20)8-7-13-28-19/h6-14,24H,15H2,1-5H3,(H,31,33)(H2,29,30,32)/t24-/m0/s1" +7S4 InChIKey InChI 1.03 PUHSRMSFDASMAE-DEOSSOPVSA-N +7S4 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(CC(=O)N[C@@H](NC(Nc2cccc3ncccc23)=NC#N)C(C)(C)C)cc1OC" +7S4 SMILES CACTVS 3.385 "COc1ccc(CC(=O)N[CH](NC(Nc2cccc3ncccc23)=NC#N)C(C)(C)C)cc1OC" +7S4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)[C@@H](NC(=O)Cc1ccc(c(c1)OC)OC)N/C(=N\C#N)/Nc2cccc3c2cccn3" +7S4 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)C(NC(=O)Cc1ccc(c(c1)OC)OC)NC(=NC#N)Nc2cccc3c2cccn3" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7S4 acedrg 243 "dictionary generator" -7S4 acedrg_database 11 "data source" -7S4 rdkit 2017.03.2 "Chemoinformatics tool" -7S4 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7S4 acedrg 326 "dictionary generator" +7S4 acedrg_database 12 "data source" +7S4 rdkit 2023.03.3 "Chemoinformatics tool" +7S4 servalcat 0.4.120 'optimization tool' diff --git a/7/7TM.cif b/7/7TM.cif index 5dc59ba11..a34e07215 100644 --- a/7/7TM.cif +++ b/7/7TM.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,213 +7,310 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -7TM 7TM "4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl hexylcarbamate" NON-POLYMER 90 48 . -# +7TM 7TM "4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl hexylcarbamate" NON-POLYMER 90 48 . + data_comp_7TM -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7TM CAA C CH3 0 58.652 -60.074 -3.570 -7TM CAV C CH2 0 57.353 -59.303 -3.529 -7TM CAW C CH2 0 57.521 -57.839 -3.208 -7TM CAX C CH2 0 56.384 -56.962 -3.678 -7TM CAY C CH2 0 56.575 -55.482 -3.393 -7TM CAZ C CH2 0 55.864 -55.008 -2.137 -7TM NBF N NH1 0 56.348 -53.716 -1.666 -7TM CBI C C 0 57.463 -53.598 -0.940 -7TM OAE O O 0 58.212 -54.485 -0.609 -7TM OBH O O2 0 57.680 -52.281 -0.596 -7TM CBM C CR6 0 57.012 -51.789 0.537 -7TM CAM C CR16 0 56.085 -50.767 0.402 -7TM CAK C CR16 0 55.428 -50.279 1.524 -7TM CAL C CR16 0 57.278 -52.312 1.794 -7TM CAJ C CR16 0 56.609 -51.814 2.904 -7TM CBK C CR6 0 55.673 -50.794 2.790 -7TM CBA C CH2 0 54.952 -50.255 4.007 -7TM CBR C CH1 0 53.479 -50.678 4.114 -7TM CBD C CH2 0 52.800 -50.024 5.328 -7TM NBS N N 0 51.473 -50.588 5.603 -7TM CBC C CH2 0 50.345 -49.818 5.091 -7TM CBP C CR5 0 49.965 -48.683 5.993 -7TM CAS C CR15 0 50.223 -48.476 7.315 -7TM NBE N NRD5 0 49.677 -47.281 7.741 -7TM CAT C CR15 0 49.093 -46.767 6.680 -7TM NBU N NT 0 49.224 -47.559 5.579 -7TM CAC C CH3 0 48.705 -47.299 4.238 -7TM CBQ C CR6 0 51.281 -51.776 6.335 -7TM CAR C CR16 0 50.139 -51.932 7.161 -7TM CAI C CR16 0 49.928 -53.090 7.879 -7TM CBJ C CR6 0 50.846 -54.125 7.807 -7TM CAH C CSP 0 50.638 -55.331 8.553 -7TM NAD N NSP 0 50.496 -56.323 9.117 -7TM CAU C CR16 0 51.973 -53.992 7.007 -7TM CBN C CR6 0 52.208 -52.843 6.259 -7TM CBB C CH2 0 53.476 -52.796 5.435 -7TM NBT N NT 0 53.348 -52.156 4.114 -7TM SBV S S3 0 52.571 -52.937 2.899 -7TM OAF O O 0 53.219 -52.546 1.685 -7TM OAG O O 0 52.528 -54.329 3.229 -7TM CBO C CR6 0 50.904 -52.362 2.810 -7TM CAP C CR16 0 50.591 -51.254 2.031 -7TM CAN C CR16 0 49.283 -50.808 1.952 -7TM CBL C CR6 0 48.275 -51.478 2.637 -7TM OBG O O2 0 46.983 -51.031 2.548 -7TM CAB C CH3 0 46.337 -50.591 3.740 -7TM CAO C CR16 0 48.586 -52.596 3.403 -7TM CAQ C CR16 0 49.895 -53.039 3.485 -7TM H1 H H 0 58.469 -61.011 -3.759 -7TM H2 H H 0 59.102 -60.000 -2.711 -7TM H3 H H 0 59.224 -59.710 -4.268 -7TM H4 H H 0 56.766 -59.708 -2.853 -7TM H5 H H 0 56.907 -59.386 -4.400 -7TM H6 H H 0 58.354 -57.520 -3.619 -7TM H7 H H 0 57.613 -57.739 -2.236 -7TM H8 H H 0 55.556 -57.265 -3.247 -7TM H9 H H 0 56.276 -57.084 -4.645 -7TM H10 H H 0 56.239 -54.967 -4.157 -7TM H11 H H 0 57.534 -55.294 -3.305 -7TM H12 H H 0 55.983 -55.677 -1.428 -7TM H13 H H 0 54.904 -54.937 -2.322 -7TM H14 H H 0 55.892 -52.999 -1.870 -7TM H15 H H 0 55.901 -50.405 -0.449 -7TM H16 H H 0 54.796 -49.586 1.422 -7TM H17 H H 0 57.908 -53.008 1.894 -7TM H18 H H 0 56.795 -52.178 3.754 -7TM H19 H H 0 54.996 -49.275 3.988 -7TM H20 H H 0 55.424 -50.556 4.813 -7TM H21 H H 0 53.023 -50.354 3.302 -7TM H22 H H 0 53.369 -50.134 6.117 -7TM H23 H H 0 52.715 -49.063 5.158 -7TM H24 H H 0 49.578 -50.400 4.975 -7TM H25 H H 0 50.575 -49.460 4.220 -7TM H26 H H 0 50.705 -49.064 7.871 -7TM H27 H H 0 48.634 -45.945 6.672 -7TM H28 H H 0 47.986 -46.651 4.292 -7TM H29 H H 0 48.370 -48.123 3.856 -7TM H30 H H 0 49.415 -46.948 3.680 -7TM H31 H H 0 49.508 -51.238 7.215 -7TM H32 H H 0 49.161 -53.170 8.418 -7TM H33 H H 0 52.596 -54.700 6.963 -7TM H34 H H 0 53.803 -53.710 5.299 -7TM H35 H H 0 54.167 -52.321 5.945 -7TM H36 H H 0 51.265 -50.793 1.569 -7TM H37 H H 0 49.076 -50.055 1.434 -7TM H38 H H 0 46.913 -49.967 4.212 -7TM H39 H H 0 46.153 -51.356 4.309 -7TM H40 H H 0 45.503 -50.151 3.511 -7TM H41 H H 0 47.910 -53.049 3.867 -7TM H42 H H 0 50.096 -53.792 4.007 +7TM CAA CAA C CH3 0 11.357 3.833 0.724 +7TM CAV CAV C CH2 0 10.455 2.695 0.276 +7TM CAW CAW C CH2 0 8.984 2.755 0.701 +7TM CAX CAX C CH2 0 8.608 2.173 2.067 +7TM CAY CAY C CH2 0 7.119 1.943 2.336 +7TM CAZ CAZ C CH2 0 6.533 0.639 1.773 +7TM NBF NBF N NH1 0 5.097 0.471 2.036 +7TM CBI CBI C C 0 4.319 -0.307 1.279 +7TM OAE OAE O O 0 4.679 -1.018 0.366 +7TM OBH OBH O O 0 3.021 -0.273 1.760 +7TM CBM CBM C CR6 0 1.893 -0.770 1.074 +7TM CAM CAM C CR16 0 0.794 -0.976 1.893 +7TM CAK CAK C CR16 0 -0.393 -1.450 1.359 +7TM CAL CAL C CR16 0 1.757 -0.964 -0.297 +7TM CAJ CAJ C CR16 0 0.561 -1.429 -0.816 +7TM CBK CBK C CR6 0 -0.539 -1.677 -0.005 +7TM CBA CBA C CH2 0 -1.840 -2.183 -0.591 +7TM CBR CBR C CH1 0 -2.848 -1.081 -0.988 +7TM CBD CBD C CH2 0 -3.724 -0.528 0.150 +7TM NBS NBS N NH0 0 -4.782 -1.424 0.713 +7TM CBC CBC C CH2 0 -4.480 -2.071 2.034 +7TM CBP CBP C CR5 0 -4.580 -1.146 3.217 +7TM CAS CAS C CR15 0 -5.286 0.034 3.347 +7TM NBE NBE N N20 0 -5.102 0.561 4.606 +7TM CAT CAT C CR15 0 -4.308 -0.289 5.217 +7TM NBU NBU N NH0 0 -3.964 -1.335 4.430 +7TM CAC CAC C CH3 0 -3.096 -2.437 4.828 +7TM CBQ CBQ C CR6 0 -5.992 -1.737 0.002 +7TM CAR CAR C CR16 0 -7.221 -1.451 0.614 +7TM CAI CAI C CR16 0 -8.412 -1.671 -0.040 +7TM CBJ CBJ C CR6 0 -8.410 -2.131 -1.345 +7TM CAH CAH C CSP 0 -9.650 -2.362 -2.039 +7TM NAD NAD N NSP 0 -10.634 -2.546 -2.591 +7TM CAU CAU C CR16 0 -7.204 -2.369 -1.984 +7TM CBN CBN C CR6 0 -5.992 -2.117 -1.354 +7TM CBB CBB C CH2 0 -4.720 -2.461 -2.112 +7TM NBT NBT N N30 0 -3.675 -1.408 -2.212 +7TM SBV SBV S S3 0 -3.037 -1.134 -3.736 +7TM OAF OAF O O 0 -4.130 -0.796 -4.587 +7TM OAG OAG O O 0 -2.255 -2.284 -4.047 +7TM CBO CBO C CR6 0 -1.956 0.274 -3.770 +7TM CAP CAP C CR16 0 -2.487 1.546 -3.619 +7TM CAN CAN C CR16 0 -1.661 2.650 -3.642 +7TM CBL CBL C CR6 0 -0.293 2.503 -3.813 +7TM OBG OBG O O 0 0.348 3.723 -3.807 +7TM CAB CAB C CH3 0 1.770 3.828 -3.940 +7TM CAO CAO C CR16 0 0.239 1.223 -3.966 +7TM CAQ CAQ C CR16 0 -0.588 0.119 -3.944 +7TM H1 H1 H H 0 12.265 3.676 0.402 +7TM H2 H2 H H 0 11.362 3.882 1.698 +7TM H3 H3 H H 0 11.025 4.675 0.359 +7TM H4 H4 H H 0 10.472 2.661 -0.704 +7TM H5 H5 H H 0 10.842 1.851 0.596 +7TM H6 H6 H H 0 8.683 3.691 0.672 +7TM H7 H7 H H 0 8.480 2.273 0.009 +7TM H8 H8 H H 0 9.082 1.319 2.181 +7TM H9 H9 H H 0 8.953 2.779 2.759 +7TM H10 H10 H H 0 6.608 2.699 1.970 +7TM H11 H11 H H 0 6.981 1.951 3.308 +7TM H12 H12 H H 0 7.017 -0.119 2.160 +7TM H13 H13 H H 0 6.687 0.626 0.805 +7TM H14 H14 H H 0 4.742 0.886 2.719 +7TM H15 H15 H H 0 0.869 -0.839 2.822 +7TM H16 H16 H H 0 -1.125 -1.609 1.934 +7TM H17 H17 H H 0 2.483 -0.807 -0.873 +7TM H18 H18 H H 0 0.492 -1.579 -1.745 +7TM H19 H19 H H 0 -2.263 -2.787 0.051 +7TM H20 H20 H H 0 -1.639 -2.715 -1.387 +7TM H21 H21 H H 0 -2.320 -0.293 -1.236 +7TM H22 H22 H H 0 -4.161 0.270 -0.214 +7TM H23 H23 H H 0 -3.125 -0.235 0.871 +7TM H24 H24 H H 0 -3.585 -2.443 1.996 +7TM H25 H25 H H 0 -5.094 -2.810 2.168 +7TM H26 H26 H H 0 -5.806 0.422 2.682 +7TM H27 H27 H H 0 -4.003 -0.188 6.114 +7TM H28 H28 H H 0 -2.724 -2.259 5.709 +7TM H29 H29 H H 0 -2.368 -2.525 4.190 +7TM H30 H30 H H 0 -3.609 -3.262 4.852 +7TM H31 H31 H H 0 -7.234 -1.135 1.510 +7TM H32 H32 H H 0 -9.227 -1.505 0.405 +7TM H33 H33 H H 0 -7.201 -2.684 -2.874 +7TM H34 H34 H H 0 -4.316 -3.257 -1.683 +7TM H35 H35 H H 0 -4.961 -2.732 -3.035 +7TM H36 H36 H H 0 -3.409 1.659 -3.501 +7TM H37 H37 H H 0 -2.027 3.506 -3.539 +7TM H38 H38 H H 0 2.201 3.346 -3.216 +7TM H39 H39 H H 0 2.029 4.763 -3.904 +7TM H40 H40 H H 0 2.045 3.450 -4.791 +7TM H41 H41 H H 0 1.160 1.101 -4.084 +7TM H42 H42 H H 0 -0.218 -0.734 -4.045 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7TM CAA C(CCHH)(H)3 +7TM CAV C(CCHH)(CH3)(H)2 +7TM CAW C(CCHH)2(H)2 +7TM CAX C(CCHH)2(H)2 +7TM CAY C(CCHH)(CHHN)(H)2 +7TM CAZ C(CCHH)(NCH)(H)2 +7TM NBF N(CCHH)(COO)(H) +7TM CBI C(OC[6a])(NCH)(O) +7TM OAE O(CNO) +7TM OBH O(C[6a]C[6a]2)(CNO) +7TM CBM C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +7TM CAM C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +7TM CAK C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +7TM CAL C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +7TM CAJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +7TM CBK C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +7TM CBA C(C[6a]C[6a]2)(CCHN)(H)2 +7TM CBR C(CC[6a]HH)(CHHN)(NCS)(H) +7TM CBD C(NC[6a]C)(CCHN)(H)2 +7TM NBS N(C[6a]C[6a]2)(CC[5a]HH)(CCHH) +7TM CBC C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2 +7TM CBP C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CHHN){1|H<1>} +7TM CAS C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +7TM NBE N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|C<4>} +7TM CAT C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +7TM NBU N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){1|H<1>} +7TM CAC C(N[5a]C[5a]2)(H)3 +7TM CBQ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCC){1|C<3>,2|H<1>} +7TM CAR C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|C<4>} +7TM CAI C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +7TM CBJ C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|H<1>} +7TM CAH C(C[6a]C[6a]2)(N) +7TM NAD N(CC[6a]) +7TM CAU C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|N<3>} +7TM CBN C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CHHN){1|C<2>,1|C<3>,1|H<1>} +7TM CBB C(C[6a]C[6a]2)(NCS)(H)2 +7TM NBT N(CC[6a]HH)(SC[6a]OO)(CCCH) +7TM SBV S(C[6a]C[6a]2)(NCC)(O)2 +7TM OAF O(SC[6a]NO) +7TM OAG O(SC[6a]NO) +7TM CBO C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +7TM CAP C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>} +7TM CAN C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|S<4>} +7TM CBL C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +7TM OBG O(C[6a]C[6a]2)(CH3) +7TM CAB C(OC[6a])(H)3 +7TM CAO C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|S<4>} +7TM CAQ C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>} +7TM H1 H(CCHH) +7TM H2 H(CCHH) +7TM H3 H(CCHH) +7TM H4 H(CCCH) +7TM H5 H(CCCH) +7TM H6 H(CCCH) +7TM H7 H(CCCH) +7TM H8 H(CCCH) +7TM H9 H(CCCH) +7TM H10 H(CCCH) +7TM H11 H(CCCH) +7TM H12 H(CCHN) +7TM H13 H(CCHN) +7TM H14 H(NCC) +7TM H15 H(C[6a]C[6a]2) +7TM H16 H(C[6a]C[6a]2) +7TM H17 H(C[6a]C[6a]2) +7TM H18 H(C[6a]C[6a]2) +7TM H19 H(CC[6a]CH) +7TM H20 H(CC[6a]CH) +7TM H21 H(CCCN) +7TM H22 H(CCHN) +7TM H23 H(CCHN) +7TM H24 H(CC[5a]HN) +7TM H25 H(CC[5a]HN) +7TM H26 H(C[5a]C[5a]N[5a]) +7TM H27 H(C[5a]N[5a]2) +7TM H28 H(CN[5a]HH) +7TM H29 H(CN[5a]HH) +7TM H30 H(CN[5a]HH) +7TM H31 H(C[6a]C[6a]2) +7TM H32 H(C[6a]C[6a]2) +7TM H33 H(C[6a]C[6a]2) +7TM H34 H(CC[6a]HN) +7TM H35 H(CC[6a]HN) +7TM H36 H(C[6a]C[6a]2) +7TM H37 H(C[6a]C[6a]2) +7TM H38 H(CHHO) +7TM H39 H(CHHO) +7TM H40 H(CHHO) +7TM H41 H(C[6a]C[6a]2) +7TM H42 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7TM CAX CAY SINGLE n 1.514 0.0200 1.514 0.0200 -7TM CAW CAX SINGLE n 1.509 0.0200 1.509 0.0200 -7TM CAY CAZ SINGLE n 1.517 0.0143 1.517 0.0143 -7TM CAV CAW SINGLE n 1.507 0.0200 1.507 0.0200 -7TM CAA CAV SINGLE n 1.510 0.0200 1.510 0.0200 -7TM CAZ NBF SINGLE n 1.455 0.0131 1.455 0.0131 -7TM NBF CBI SINGLE n 1.331 0.0100 1.331 0.0100 -7TM CBI OBH SINGLE n 1.375 0.0118 1.375 0.0118 -7TM CBI OAE DOUBLE n 1.207 0.0116 1.207 0.0116 -7TM OBH CBM SINGLE n 1.403 0.0100 1.403 0.0100 -7TM CBM CAM DOUBLE y 1.383 0.0100 1.383 0.0100 -7TM CAM CAK SINGLE y 1.385 0.0100 1.385 0.0100 -7TM CBM CAL SINGLE y 1.383 0.0100 1.383 0.0100 -7TM SBV OAF DOUBLE n 1.431 0.0100 1.431 0.0100 -7TM CAK CBK DOUBLE y 1.385 0.0110 1.385 0.0110 -7TM SBV OAG DOUBLE n 1.431 0.0100 1.431 0.0100 -7TM CAL CAJ DOUBLE y 1.385 0.0100 1.385 0.0100 -7TM SBV CBO SINGLE n 1.763 0.0100 1.763 0.0100 -7TM NBT SBV SINGLE n 1.630 0.0118 1.630 0.0118 -7TM CAJ CBK SINGLE y 1.385 0.0110 1.385 0.0110 -7TM CBK CBA SINGLE n 1.512 0.0103 1.512 0.0103 -7TM CBO CAP DOUBLE y 1.386 0.0100 1.386 0.0100 -7TM CBO CAQ SINGLE y 1.386 0.0100 1.386 0.0100 -7TM CAP CAN SINGLE y 1.380 0.0100 1.380 0.0100 -7TM CAO CAQ DOUBLE y 1.380 0.0100 1.380 0.0100 -7TM CBR NBT SINGLE n 1.476 0.0117 1.476 0.0117 -7TM CBB NBT SINGLE n 1.470 0.0122 1.470 0.0122 -7TM CAN CBL DOUBLE y 1.386 0.0109 1.386 0.0109 -7TM CBA CBR SINGLE n 1.535 0.0100 1.535 0.0100 -7TM CBR CBD SINGLE n 1.535 0.0100 1.535 0.0100 -7TM CBL CAO SINGLE y 1.386 0.0109 1.386 0.0109 -7TM CBL OBG SINGLE n 1.369 0.0100 1.369 0.0100 -7TM OBG CAB SINGLE n 1.424 0.0117 1.424 0.0117 -7TM CBN CBB SINGLE n 1.508 0.0100 1.508 0.0100 -7TM CBD NBS SINGLE n 1.464 0.0145 1.464 0.0145 -7TM CBQ CBN DOUBLE y 1.398 0.0105 1.398 0.0105 -7TM CAU CBN SINGLE y 1.385 0.0100 1.385 0.0100 -7TM NBS CBC SINGLE n 1.453 0.0101 1.453 0.0101 -7TM NBS CBQ SINGLE n 1.387 0.0137 1.387 0.0137 -7TM CBC CBP SINGLE n 1.496 0.0115 1.496 0.0115 -7TM CBQ CAR SINGLE y 1.396 0.0145 1.396 0.0145 -7TM CBJ CAU DOUBLE y 1.388 0.0100 1.388 0.0100 -7TM NBU CAC SINGLE n 1.461 0.0100 1.461 0.0100 -7TM CBP NBU SINGLE y 1.416 0.0200 1.416 0.0200 -7TM CBP CAS DOUBLE y 1.361 0.0117 1.361 0.0117 -7TM CAR CAI DOUBLE y 1.377 0.0100 1.377 0.0100 -7TM CAI CBJ SINGLE y 1.387 0.0100 1.387 0.0100 -7TM CBJ CAH SINGLE n 1.433 0.0140 1.433 0.0140 -7TM CAT NBU SINGLE y 1.368 0.0147 1.368 0.0147 -7TM CAH NAD TRIPLE n 1.149 0.0200 1.149 0.0200 -7TM CAS NBE SINGLE y 1.379 0.0100 1.379 0.0100 -7TM NBE CAT DOUBLE y 1.314 0.0110 1.314 0.0110 -7TM CAA H1 SINGLE n 1.089 0.0100 0.973 0.0157 -7TM CAA H2 SINGLE n 1.089 0.0100 0.973 0.0157 -7TM CAA H3 SINGLE n 1.089 0.0100 0.973 0.0157 -7TM CAV H4 SINGLE n 1.089 0.0100 0.982 0.0155 -7TM CAV H5 SINGLE n 1.089 0.0100 0.982 0.0155 -7TM CAW H6 SINGLE n 1.089 0.0100 0.981 0.0163 -7TM CAW H7 SINGLE n 1.089 0.0100 0.981 0.0163 -7TM CAX H8 SINGLE n 1.089 0.0100 0.981 0.0163 -7TM CAX H9 SINGLE n 1.089 0.0100 0.981 0.0163 -7TM CAY H10 SINGLE n 1.089 0.0100 0.981 0.0160 -7TM CAY H11 SINGLE n 1.089 0.0100 0.981 0.0160 -7TM CAZ H12 SINGLE n 1.089 0.0100 0.981 0.0152 -7TM CAZ H13 SINGLE n 1.089 0.0100 0.981 0.0152 -7TM NBF H14 SINGLE n 1.016 0.0100 0.872 0.0200 -7TM CAM H15 SINGLE n 1.082 0.0130 0.943 0.0169 -7TM CAK H16 SINGLE n 1.082 0.0130 0.943 0.0173 -7TM CAL H17 SINGLE n 1.082 0.0130 0.943 0.0169 -7TM CAJ H18 SINGLE n 1.082 0.0130 0.943 0.0173 -7TM CBA H19 SINGLE n 1.089 0.0100 0.981 0.0150 -7TM CBA H20 SINGLE n 1.089 0.0100 0.981 0.0150 -7TM CBR H21 SINGLE n 1.089 0.0100 0.985 0.0149 -7TM CBD H22 SINGLE n 1.089 0.0100 0.979 0.0121 -7TM CBD H23 SINGLE n 1.089 0.0100 0.979 0.0121 -7TM CBC H24 SINGLE n 1.089 0.0100 0.970 0.0100 -7TM CBC H25 SINGLE n 1.089 0.0100 0.970 0.0100 -7TM CAS H26 SINGLE n 1.082 0.0130 0.942 0.0176 -7TM CAT H27 SINGLE n 1.082 0.0130 0.941 0.0173 -7TM CAC H28 SINGLE n 1.089 0.0100 0.969 0.0162 -7TM CAC H29 SINGLE n 1.089 0.0100 0.969 0.0162 -7TM CAC H30 SINGLE n 1.089 0.0100 0.969 0.0162 -7TM CAR H31 SINGLE n 1.082 0.0130 0.942 0.0186 -7TM CAI H32 SINGLE n 1.082 0.0130 0.941 0.0168 -7TM CAU H33 SINGLE n 1.082 0.0130 0.944 0.0123 -7TM CBB H34 SINGLE n 1.089 0.0100 0.981 0.0172 -7TM CBB H35 SINGLE n 1.089 0.0100 0.981 0.0172 -7TM CAP H36 SINGLE n 1.082 0.0130 0.939 0.0200 -7TM CAN H37 SINGLE n 1.082 0.0130 0.937 0.0102 -7TM CAB H38 SINGLE n 1.089 0.0100 0.971 0.0157 -7TM CAB H39 SINGLE n 1.089 0.0100 0.971 0.0157 -7TM CAB H40 SINGLE n 1.089 0.0100 0.971 0.0157 -7TM CAO H41 SINGLE n 1.082 0.0130 0.937 0.0102 -7TM CAQ H42 SINGLE n 1.082 0.0130 0.939 0.0200 +7TM CAX CAY SINGLE n 1.525 0.0102 1.525 0.0102 +7TM CAW CAX SINGLE n 1.523 0.0122 1.523 0.0122 +7TM CAY CAZ SINGLE n 1.521 0.0200 1.521 0.0200 +7TM CAV CAW SINGLE n 1.520 0.0170 1.520 0.0170 +7TM CAA CAV SINGLE n 1.513 0.0200 1.513 0.0200 +7TM CAZ NBF SINGLE n 1.464 0.0100 1.464 0.0100 +7TM NBF CBI SINGLE n 1.329 0.0100 1.329 0.0100 +7TM CBI OBH SINGLE n 1.374 0.0117 1.374 0.0117 +7TM CBI OAE DOUBLE n 1.209 0.0100 1.209 0.0100 +7TM OBH CBM SINGLE n 1.403 0.0100 1.403 0.0100 +7TM CBM CAM DOUBLE y 1.385 0.0115 1.385 0.0115 +7TM CAM CAK SINGLE y 1.385 0.0100 1.385 0.0100 +7TM CBM CAL SINGLE y 1.385 0.0115 1.385 0.0115 +7TM SBV OAF DOUBLE n 1.426 0.0100 1.426 0.0100 +7TM CAK CBK DOUBLE y 1.390 0.0116 1.390 0.0116 +7TM SBV OAG DOUBLE n 1.426 0.0100 1.426 0.0100 +7TM CAL CAJ DOUBLE y 1.385 0.0100 1.385 0.0100 +7TM SBV CBO SINGLE n 1.762 0.0148 1.762 0.0148 +7TM NBT SBV SINGLE n 1.643 0.0200 1.643 0.0200 +7TM CAJ CBK SINGLE y 1.390 0.0116 1.390 0.0116 +7TM CBK CBA SINGLE n 1.511 0.0100 1.511 0.0100 +7TM CBO CAP DOUBLE y 1.387 0.0100 1.387 0.0100 +7TM CBO CAQ SINGLE y 1.387 0.0100 1.387 0.0100 +7TM CAP CAN SINGLE y 1.379 0.0100 1.379 0.0100 +7TM CAO CAQ DOUBLE y 1.379 0.0100 1.379 0.0100 +7TM CBR NBT SINGLE n 1.482 0.0173 1.482 0.0173 +7TM CBB NBT SINGLE n 1.471 0.0128 1.471 0.0128 +7TM CAN CBL DOUBLE y 1.385 0.0121 1.385 0.0121 +7TM CBA CBR SINGLE n 1.538 0.0100 1.538 0.0100 +7TM CBR CBD SINGLE n 1.534 0.0116 1.534 0.0116 +7TM CBL CAO SINGLE y 1.385 0.0121 1.385 0.0121 +7TM CBL OBG SINGLE n 1.369 0.0100 1.369 0.0100 +7TM OBG CAB SINGLE n 1.424 0.0142 1.424 0.0142 +7TM CBN CBB SINGLE n 1.514 0.0100 1.514 0.0100 +7TM CBD NBS SINGLE n 1.466 0.0192 1.466 0.0192 +7TM CBQ CBN DOUBLE y 1.399 0.0100 1.399 0.0100 +7TM CAU CBN SINGLE y 1.385 0.0100 1.385 0.0100 +7TM NBS CBC SINGLE n 1.463 0.0200 1.463 0.0200 +7TM NBS CBQ SINGLE n 1.428 0.0100 1.428 0.0100 +7TM CBC CBP SINGLE n 1.500 0.0113 1.500 0.0113 +7TM CBQ CAR SINGLE y 1.395 0.0106 1.395 0.0106 +7TM CBJ CAU DOUBLE y 1.389 0.0100 1.389 0.0100 +7TM NBU CAC SINGLE n 1.456 0.0100 1.456 0.0100 +7TM CBP NBU SINGLE y 1.370 0.0111 1.370 0.0111 +7TM CBP CAS DOUBLE y 1.380 0.0200 1.380 0.0200 +7TM CAR CAI DOUBLE y 1.378 0.0104 1.378 0.0104 +7TM CAI CBJ SINGLE y 1.389 0.0109 1.389 0.0109 +7TM CBJ CAH SINGLE n 1.440 0.0100 1.440 0.0100 +7TM CAT NBU SINGLE y 1.353 0.0100 1.353 0.0100 +7TM CAH NAD TRIPLE n 1.143 0.0104 1.143 0.0104 +7TM CAS NBE SINGLE y 1.377 0.0100 1.377 0.0100 +7TM NBE CAT DOUBLE y 1.314 0.0100 1.314 0.0100 +7TM CAA H1 SINGLE n 1.092 0.0100 0.976 0.0140 +7TM CAA H2 SINGLE n 1.092 0.0100 0.976 0.0140 +7TM CAA H3 SINGLE n 1.092 0.0100 0.976 0.0140 +7TM CAV H4 SINGLE n 1.092 0.0100 0.981 0.0155 +7TM CAV H5 SINGLE n 1.092 0.0100 0.981 0.0155 +7TM CAW H6 SINGLE n 1.092 0.0100 0.982 0.0163 +7TM CAW H7 SINGLE n 1.092 0.0100 0.982 0.0163 +7TM CAX H8 SINGLE n 1.092 0.0100 0.982 0.0163 +7TM CAX H9 SINGLE n 1.092 0.0100 0.982 0.0163 +7TM CAY H10 SINGLE n 1.092 0.0100 0.982 0.0161 +7TM CAY H11 SINGLE n 1.092 0.0100 0.982 0.0161 +7TM CAZ H12 SINGLE n 1.092 0.0100 0.979 0.0175 +7TM CAZ H13 SINGLE n 1.092 0.0100 0.979 0.0175 +7TM NBF H14 SINGLE n 1.013 0.0120 0.871 0.0200 +7TM CAM H15 SINGLE n 1.085 0.0150 0.942 0.0174 +7TM CAK H16 SINGLE n 1.085 0.0150 0.944 0.0143 +7TM CAL H17 SINGLE n 1.085 0.0150 0.942 0.0174 +7TM CAJ H18 SINGLE n 1.085 0.0150 0.944 0.0143 +7TM CBA H19 SINGLE n 1.092 0.0100 0.978 0.0101 +7TM CBA H20 SINGLE n 1.092 0.0100 0.978 0.0101 +7TM CBR H21 SINGLE n 1.092 0.0100 0.986 0.0200 +7TM CBD H22 SINGLE n 1.092 0.0100 0.980 0.0162 +7TM CBD H23 SINGLE n 1.092 0.0100 0.980 0.0162 +7TM CBC H24 SINGLE n 1.092 0.0100 0.970 0.0100 +7TM CBC H25 SINGLE n 1.092 0.0100 0.970 0.0100 +7TM CAS H26 SINGLE n 1.085 0.0150 0.929 0.0143 +7TM CAT H27 SINGLE n 1.085 0.0150 0.953 0.0200 +7TM CAC H28 SINGLE n 1.092 0.0100 0.972 0.0165 +7TM CAC H29 SINGLE n 1.092 0.0100 0.972 0.0165 +7TM CAC H30 SINGLE n 1.092 0.0100 0.972 0.0165 +7TM CAR H31 SINGLE n 1.085 0.0150 0.951 0.0161 +7TM CAI H32 SINGLE n 1.085 0.0150 0.944 0.0152 +7TM CAU H33 SINGLE n 1.085 0.0150 0.945 0.0132 +7TM CBB H34 SINGLE n 1.092 0.0100 0.991 0.0200 +7TM CBB H35 SINGLE n 1.092 0.0100 0.991 0.0200 +7TM CAP H36 SINGLE n 1.085 0.0150 0.937 0.0168 +7TM CAN H37 SINGLE n 1.085 0.0150 0.937 0.0134 +7TM CAB H38 SINGLE n 1.092 0.0100 0.971 0.0159 +7TM CAB H39 SINGLE n 1.092 0.0100 0.971 0.0159 +7TM CAB H40 SINGLE n 1.092 0.0100 0.971 0.0159 +7TM CAO H41 SINGLE n 1.085 0.0150 0.937 0.0134 +7TM CAQ H42 SINGLE n 1.085 0.0150 0.937 0.0168 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -222,172 +318,173 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7TM CAV CAA H1 109.554 1.50 -7TM CAV CAA H2 109.554 1.50 -7TM CAV CAA H3 109.554 1.50 -7TM H1 CAA H2 109.380 1.50 -7TM H1 CAA H3 109.380 1.50 -7TM H2 CAA H3 109.380 1.50 -7TM CAW CAV CAA 113.719 3.00 -7TM CAW CAV H4 108.758 1.50 -7TM CAW CAV H5 108.758 1.50 -7TM CAA CAV H4 108.918 1.50 -7TM CAA CAV H5 108.918 1.50 -7TM H4 CAV H5 107.763 1.50 -7TM CAX CAW CAV 114.362 3.00 -7TM CAX CAW H6 108.698 1.50 -7TM CAX CAW H7 108.698 1.50 -7TM CAV CAW H6 108.653 1.50 -7TM CAV CAW H7 108.653 1.50 -7TM H6 CAW H7 107.646 1.50 -7TM CAY CAX CAW 113.853 2.32 -7TM CAY CAX H8 108.806 1.50 -7TM CAY CAX H9 108.806 1.50 -7TM CAW CAX H8 108.698 1.50 -7TM CAW CAX H9 108.698 1.50 -7TM H8 CAX H9 107.646 1.50 -7TM CAX CAY CAZ 113.159 3.00 -7TM CAX CAY H10 109.041 1.50 -7TM CAX CAY H11 109.041 1.50 -7TM CAZ CAY H10 108.956 1.50 -7TM CAZ CAY H11 108.956 1.50 -7TM H10 CAY H11 107.927 1.57 -7TM CAY CAZ NBF 112.766 1.50 -7TM CAY CAZ H12 109.197 1.51 -7TM CAY CAZ H13 109.197 1.51 -7TM NBF CAZ H12 109.015 1.50 -7TM NBF CAZ H13 109.015 1.50 -7TM H12 CAZ H13 107.877 1.50 -7TM CAZ NBF CBI 121.487 1.50 -7TM CAZ NBF H14 119.146 1.50 -7TM CBI NBF H14 119.368 1.50 -7TM NBF CBI OBH 110.116 1.50 -7TM NBF CBI OAE 126.843 1.50 -7TM OBH CBI OAE 123.042 1.50 -7TM CBI OBH CBM 116.793 1.50 -7TM OBH CBM CAM 120.089 1.83 -7TM OBH CBM CAL 120.089 1.83 -7TM CAM CBM CAL 119.823 1.50 -7TM CBM CAM CAK 119.690 1.50 -7TM CBM CAM H15 120.137 1.50 -7TM CAK CAM H15 120.174 1.50 -7TM CAM CAK CBK 121.479 1.50 -7TM CAM CAK H16 119.207 1.50 -7TM CBK CAK H16 119.314 1.50 -7TM CBM CAL CAJ 119.690 1.50 -7TM CBM CAL H17 120.137 1.50 -7TM CAJ CAL H17 120.174 1.50 -7TM CAL CAJ CBK 121.479 1.50 -7TM CAL CAJ H18 119.207 1.50 -7TM CBK CAJ H18 119.314 1.50 -7TM CAK CBK CAJ 117.841 1.50 -7TM CAK CBK CBA 121.080 1.50 -7TM CAJ CBK CBA 121.080 1.50 -7TM CBK CBA CBR 113.565 1.50 -7TM CBK CBA H19 108.862 1.50 -7TM CBK CBA H20 108.862 1.50 -7TM CBR CBA H19 108.839 1.50 -7TM CBR CBA H20 108.839 1.50 -7TM H19 CBA H20 107.782 1.50 -7TM NBT CBR CBA 111.170 2.35 -7TM NBT CBR CBD 111.170 2.35 -7TM NBT CBR H21 106.479 1.50 -7TM CBA CBR CBD 112.703 1.50 -7TM CBA CBR H21 107.624 1.50 -7TM CBD CBR H21 108.202 1.50 -7TM CBR CBD NBS 111.308 2.28 -7TM CBR CBD H22 108.744 1.50 -7TM CBR CBD H23 108.744 1.50 -7TM NBS CBD H22 108.897 1.50 -7TM NBS CBD H23 108.897 1.50 -7TM H22 CBD H23 107.790 1.50 -7TM CBD NBS CBC 117.450 1.50 -7TM CBD NBS CBQ 122.040 1.50 -7TM CBC NBS CBQ 120.510 1.50 -7TM NBS CBC CBP 112.347 2.26 -7TM NBS CBC H24 109.085 1.50 -7TM NBS CBC H25 109.085 1.50 -7TM CBP CBC H24 108.975 1.50 -7TM CBP CBC H25 108.975 1.50 -7TM H24 CBC H25 107.774 1.50 -7TM CBC CBP NBU 123.469 1.50 -7TM CBC CBP CAS 129.001 2.99 -7TM NBU CBP CAS 107.530 2.05 -7TM CBP CAS NBE 110.592 1.50 -7TM CBP CAS H26 125.213 1.50 -7TM NBE CAS H26 124.195 2.11 -7TM CAS NBE CAT 104.800 1.50 -7TM NBU CAT NBE 113.063 1.50 -7TM NBU CAT H27 122.850 1.68 -7TM NBE CAT H27 124.087 1.50 -7TM CAC NBU CBP 123.852 2.56 -7TM CAC NBU CAT 124.795 3.00 -7TM CBP NBU CAT 108.641 1.96 -7TM NBU CAC H28 109.303 1.50 -7TM NBU CAC H29 109.303 1.50 -7TM NBU CAC H30 109.303 1.50 -7TM H28 CAC H29 109.448 1.52 -7TM H28 CAC H30 109.448 1.52 -7TM H29 CAC H30 109.448 1.52 -7TM CBN CBQ NBS 119.294 1.60 -7TM CBN CBQ CAR 119.144 1.50 -7TM NBS CBQ CAR 121.562 1.50 -7TM CBQ CAR CAI 120.113 1.50 -7TM CBQ CAR H31 119.617 1.50 -7TM CAI CAR H31 120.270 1.50 -7TM CAR CAI CBJ 120.226 1.50 -7TM CAR CAI H32 119.506 1.50 -7TM CBJ CAI H32 120.268 1.50 -7TM CAU CBJ CAI 120.493 1.50 -7TM CAU CBJ CAH 119.522 1.50 -7TM CAI CBJ CAH 119.981 1.50 -7TM CBJ CAH NAD 177.968 1.50 -7TM CBN CAU CBJ 121.217 1.50 -7TM CBN CAU H33 118.867 1.50 -7TM CBJ CAU H33 119.916 1.50 -7TM CBB CBN CBQ 121.091 1.73 -7TM CBB CBN CAU 120.099 1.50 -7TM CBQ CBN CAU 118.810 1.50 -7TM NBT CBB CBN 112.039 1.91 -7TM NBT CBB H34 108.433 1.50 -7TM NBT CBB H35 108.433 1.50 -7TM CBN CBB H34 109.005 1.50 -7TM CBN CBB H35 109.005 1.50 -7TM H34 CBB H35 107.859 1.50 -7TM SBV NBT CBR 118.040 2.28 -7TM SBV NBT CBB 118.124 1.68 -7TM CBR NBT CBB 115.509 2.20 -7TM OAF SBV OAG 119.635 1.50 -7TM OAF SBV CBO 107.820 1.50 -7TM OAF SBV NBT 106.979 1.50 -7TM OAG SBV CBO 107.820 1.50 -7TM OAG SBV NBT 106.979 1.50 -7TM CBO SBV NBT 107.174 1.69 -7TM SBV CBO CAP 119.838 1.50 -7TM SBV CBO CAQ 119.838 1.50 -7TM CAP CBO CAQ 120.325 1.50 -7TM CBO CAP CAN 120.012 1.50 -7TM CBO CAP H36 120.218 1.50 -7TM CAN CAP H36 119.770 1.50 -7TM CAP CAN CBL 119.912 1.50 -7TM CAP CAN H37 119.982 1.50 -7TM CBL CAN H37 120.098 1.50 -7TM CAN CBL CAO 119.841 1.50 -7TM CAN CBL OBG 120.080 3.00 -7TM CAO CBL OBG 120.080 3.00 -7TM CBL OBG CAB 117.529 1.50 -7TM OBG CAB H38 109.428 1.50 -7TM OBG CAB H39 109.428 1.50 -7TM OBG CAB H40 109.428 1.50 -7TM H38 CAB H39 109.509 1.50 -7TM H38 CAB H40 109.509 1.50 -7TM H39 CAB H40 109.509 1.50 -7TM CAQ CAO CBL 119.912 1.50 -7TM CAQ CAO H41 119.982 1.50 -7TM CBL CAO H41 120.098 1.50 -7TM CBO CAQ CAO 120.012 1.50 -7TM CBO CAQ H42 120.218 1.50 -7TM CAO CAQ H42 119.770 1.50 +7TM CAV CAA H1 109.544 1.50 +7TM CAV CAA H2 109.544 1.50 +7TM CAV CAA H3 109.544 1.50 +7TM H1 CAA H2 109.381 1.50 +7TM H1 CAA H3 109.381 1.50 +7TM H2 CAA H3 109.381 1.50 +7TM CAW CAV CAA 114.014 3.00 +7TM CAW CAV H4 108.682 2.59 +7TM CAW CAV H5 108.682 2.59 +7TM CAA CAV H4 108.861 1.94 +7TM CAA CAV H5 108.861 1.94 +7TM H4 CAV H5 107.740 2.11 +7TM CAX CAW CAV 114.717 3.00 +7TM CAX CAW H6 108.648 1.50 +7TM CAX CAW H7 108.648 1.50 +7TM CAV CAW H6 108.530 2.67 +7TM CAV CAW H7 108.530 2.67 +7TM H6 CAW H7 107.566 1.82 +7TM CAY CAX CAW 113.864 3.00 +7TM CAY CAX H8 108.819 1.50 +7TM CAY CAX H9 108.819 1.50 +7TM CAW CAX H8 108.648 1.50 +7TM CAW CAX H9 108.648 1.50 +7TM H8 CAX H9 107.566 1.82 +7TM CAX CAY CAZ 113.186 3.00 +7TM CAX CAY H10 108.993 1.92 +7TM CAX CAY H11 108.993 1.92 +7TM CAZ CAY H10 108.991 1.50 +7TM CAZ CAY H11 108.991 1.50 +7TM H10 CAY H11 107.958 2.23 +7TM CAY CAZ NBF 112.629 1.63 +7TM CAY CAZ H12 109.172 2.35 +7TM CAY CAZ H13 109.172 2.35 +7TM NBF CAZ H12 109.114 1.50 +7TM NBF CAZ H13 109.114 1.50 +7TM H12 CAZ H13 107.932 1.94 +7TM CAZ NBF CBI 121.648 1.50 +7TM CAZ NBF H14 119.182 1.50 +7TM CBI NBF H14 119.170 1.50 +7TM NBF CBI OBH 110.089 1.50 +7TM NBF CBI OAE 126.865 1.50 +7TM OBH CBI OAE 123.046 1.50 +7TM CBI OBH CBM 116.793 1.93 +7TM OBH CBM CAM 120.091 3.00 +7TM OBH CBM CAL 120.091 3.00 +7TM CAM CBM CAL 119.817 1.50 +7TM CBM CAM CAK 119.677 1.50 +7TM CBM CAM H15 120.138 1.50 +7TM CAK CAM H15 120.186 1.50 +7TM CAM CAK CBK 121.473 1.50 +7TM CAM CAK H16 119.203 1.50 +7TM CBK CAK H16 119.324 1.50 +7TM CBM CAL CAJ 119.677 1.50 +7TM CBM CAL H17 120.138 1.50 +7TM CAJ CAL H17 120.186 1.50 +7TM CAL CAJ CBK 121.473 1.50 +7TM CAL CAJ H18 119.203 1.50 +7TM CBK CAJ H18 119.324 1.50 +7TM CAK CBK CAJ 117.884 1.50 +7TM CAK CBK CBA 121.058 1.50 +7TM CAJ CBK CBA 121.058 1.50 +7TM CBK CBA CBR 113.831 2.16 +7TM CBK CBA H19 108.859 1.50 +7TM CBK CBA H20 108.859 1.50 +7TM CBR CBA H19 108.760 1.50 +7TM CBR CBA H20 108.760 1.50 +7TM H19 CBA H20 107.843 2.16 +7TM NBT CBR CBA 111.197 3.00 +7TM NBT CBR CBD 111.197 3.00 +7TM NBT CBR H21 106.394 2.33 +7TM CBA CBR CBD 111.637 3.00 +7TM CBA CBR H21 107.871 1.50 +7TM CBD CBR H21 109.062 3.00 +7TM CBR CBD NBS 112.897 2.30 +7TM CBR CBD H22 108.934 3.00 +7TM CBR CBD H23 108.934 3.00 +7TM NBS CBD H22 108.965 1.50 +7TM NBS CBD H23 108.965 1.50 +7TM H22 CBD H23 108.384 1.50 +7TM CBD NBS CBC 116.653 3.00 +7TM CBD NBS CBQ 122.485 1.71 +7TM CBC NBS CBQ 120.862 1.86 +7TM NBS CBC CBP 112.034 3.00 +7TM NBS CBC H24 108.988 1.50 +7TM NBS CBC H25 108.988 1.50 +7TM CBP CBC H24 109.019 1.50 +7TM CBP CBC H25 109.019 1.50 +7TM H24 CBC H25 107.857 1.50 +7TM CBC CBP NBU 124.240 1.50 +7TM CBC CBP CAS 129.952 3.00 +7TM NBU CBP CAS 105.808 1.50 +7TM CBP CAS NBE 109.861 2.34 +7TM CBP CAS H26 125.190 1.50 +7TM NBE CAS H26 124.950 3.00 +7TM CAS NBE CAT 104.663 1.50 +7TM NBU CAT NBE 112.345 1.50 +7TM NBU CAT H27 123.215 1.50 +7TM NBE CAT H27 124.440 2.31 +7TM CAC NBU CBP 126.525 1.50 +7TM CAC NBU CAT 126.152 2.62 +7TM CBP NBU CAT 107.323 1.50 +7TM NBU CAC H28 109.456 1.50 +7TM NBU CAC H29 109.456 1.50 +7TM NBU CAC H30 109.456 1.50 +7TM H28 CAC H29 109.457 2.81 +7TM H28 CAC H30 109.457 2.81 +7TM H29 CAC H30 109.457 2.81 +7TM CBN CBQ NBS 120.346 3.00 +7TM CBN CBQ CAR 119.001 1.50 +7TM NBS CBQ CAR 120.652 1.50 +7TM CBQ CAR CAI 120.119 1.50 +7TM CBQ CAR H31 119.658 1.50 +7TM CAI CAR H31 120.223 1.50 +7TM CAR CAI CBJ 120.511 1.50 +7TM CAR CAI H32 119.384 1.50 +7TM CBJ CAI H32 120.105 1.50 +7TM CAU CBJ CAI 120.531 1.50 +7TM CAU CBJ CAH 119.496 1.50 +7TM CAI CBJ CAH 119.973 1.50 +7TM CBJ CAH NAD 180.000 3.00 +7TM CBN CAU CBJ 121.032 1.50 +7TM CBN CAU H33 118.858 1.50 +7TM CBJ CAU H33 120.109 1.50 +7TM CBB CBN CBQ 121.133 3.00 +7TM CBB CBN CAU 120.062 2.06 +7TM CBQ CBN CAU 118.805 1.50 +7TM NBT CBB CBN 112.404 3.00 +7TM NBT CBB H34 108.169 1.50 +7TM NBT CBB H35 108.169 1.50 +7TM CBN CBB H34 109.011 1.50 +7TM CBN CBB H35 109.011 1.50 +7TM H34 CBB H35 107.793 1.50 +7TM SBV NBT CBR 117.534 3.00 +7TM SBV NBT CBB 118.832 3.00 +7TM CBR NBT CBB 115.201 3.00 +7TM OAF SBV OAG 119.811 1.50 +7TM OAF SBV CBO 107.851 1.50 +7TM OAF SBV NBT 107.263 1.72 +7TM OAG SBV CBO 107.851 1.50 +7TM OAG SBV NBT 107.263 1.72 +7TM CBO SBV NBT 106.736 3.00 +7TM SBV CBO CAP 119.813 1.50 +7TM SBV CBO CAQ 119.813 1.50 +7TM CAP CBO CAQ 120.375 1.50 +7TM CBO CAP CAN 120.036 1.50 +7TM CBO CAP H36 120.185 1.50 +7TM CAN CAP H36 119.780 1.50 +7TM CAP CAN CBL 119.864 1.50 +7TM CAP CAN H37 120.029 1.50 +7TM CBL CAN H37 120.107 1.50 +7TM CAN CBL CAO 119.826 1.50 +7TM CAN CBL OBG 120.087 3.00 +7TM CAO CBL OBG 120.087 3.00 +7TM CBL OBG CAB 117.513 1.50 +7TM OBG CAB H38 109.437 1.50 +7TM OBG CAB H39 109.437 1.50 +7TM OBG CAB H40 109.437 1.50 +7TM H38 CAB H39 109.501 1.55 +7TM H38 CAB H40 109.501 1.55 +7TM H39 CAB H40 109.501 1.55 +7TM CAQ CAO CBL 119.864 1.50 +7TM CAQ CAO H41 120.029 1.50 +7TM CBL CAO H41 120.107 1.50 +7TM CBO CAQ CAO 120.036 1.50 +7TM CBO CAQ H42 120.185 1.50 +7TM CAO CAQ H42 119.780 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -398,54 +495,54 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7TM sp3_sp3_37 H1 CAA CAV CAW 180.000 10.0 3 -7TM const_22 CAK CAM CBM OBH 180.000 10.0 2 -7TM const_74 CAJ CAL CBM OBH 180.000 10.0 2 -7TM const_25 CBK CAK CAM CBM 0.000 10.0 2 -7TM const_30 CAM CAK CBK CBA 180.000 10.0 2 -7TM const_37 CBK CAJ CAL CBM 0.000 10.0 2 -7TM const_34 CAL CAJ CBK CBA 180.000 10.0 2 -7TM sp2_sp3_14 CAK CBK CBA CBR -90.000 10.0 6 -7TM sp3_sp3_64 CBK CBA CBR NBT 180.000 10.0 3 -7TM sp3_sp3_73 NBS CBD CBR NBT 180.000 10.0 3 -7TM sp3_sp3_52 CBA CBR NBT SBV 180.000 10.0 3 -7TM sp2_sp3_26 CBC NBS CBD CBR 120.000 10.0 6 -7TM sp2_sp3_32 CBD NBS CBC CBP 120.000 10.0 6 -7TM sp2_sp2_11 CBN CBQ NBS CBD 180.000 5.0 2 -7TM sp3_sp3_28 CAA CAV CAW CAX 180.000 10.0 3 -7TM sp2_sp3_38 NBU CBP CBC NBS -90.000 10.0 6 -7TM const_86 NBE CAS CBP CBC 180.000 10.0 2 -7TM const_64 CBC CBP NBU CAC 0.000 10.0 2 -7TM const_71 CBP CAS NBE CAT 0.000 10.0 2 -7TM const_69 NBU CAT NBE CAS 0.000 10.0 2 -7TM const_66 NBE CAT NBU CAC 180.000 10.0 2 -7TM sp2_sp3_43 CBP NBU CAC H28 150.000 10.0 6 -7TM const_82 CAI CAR CBQ NBS 180.000 10.0 2 -7TM const_sp2_sp2_4 CBB CBN CBQ NBS 0.000 5.0 2 -7TM const_17 CBJ CAI CAR CBQ 0.000 10.0 2 -7TM const_14 CAR CAI CBJ CAH 180.000 10.0 2 -7TM sp3_sp3_10 CAV CAW CAX CAY 180.000 10.0 3 -7TM other_tor_1 NAD CAH CBJ CAU 90.000 10.0 1 -7TM const_10 CBN CAU CBJ CAH 180.000 10.0 2 -7TM const_sp2_sp2_6 CBJ CAU CBN CBB 180.000 5.0 2 -7TM sp2_sp3_20 CBQ CBN CBB NBT -90.000 10.0 6 -7TM sp3_sp3_58 CBN CBB NBT SBV 180.000 10.0 3 -7TM sp3_sp3_47 CBR NBT SBV OAF -60.000 10.0 3 -7TM sp2_sp3_7 CAP CBO SBV OAF 150.000 10.0 6 -7TM sp3_sp3_1 CAW CAX CAY CAZ 180.000 10.0 3 -7TM const_42 CAN CAP CBO SBV 180.000 10.0 2 -7TM const_78 CAO CAQ CBO SBV 180.000 10.0 2 -7TM const_45 CBL CAN CAP CBO 0.000 10.0 2 -7TM const_50 CAP CAN CBL OBG 180.000 10.0 2 -7TM sp2_sp2_9 CAN CBL OBG CAB 180.000 5.0 2 -7TM const_54 CAQ CAO CBL OBG 180.000 10.0 2 -7TM sp3_sp3_83 H38 CAB OBG CBL -60.000 10.0 3 -7TM const_57 CBL CAO CAQ CBO 0.000 10.0 2 -7TM sp3_sp3_19 CAX CAY CAZ NBF 180.000 10.0 3 -7TM sp2_sp3_2 CBI NBF CAZ CAY 120.000 10.0 6 -7TM sp2_sp2_1 OBH CBI NBF CAZ 180.000 5.0 2 -7TM sp2_sp2_5 NBF CBI OBH CBM 180.000 5.0 2 -7TM sp2_sp2_7 CAM CBM OBH CBI 180.000 5.0 2 +7TM sp3_sp3_1 H1 CAA CAV CAW 180.000 10.0 3 +7TM const_0 CAK CAM CBM OBH 180.000 0.0 1 +7TM const_1 CAJ CAL CBM OBH 180.000 0.0 1 +7TM const_2 CBK CAK CAM CBM 0.000 0.0 1 +7TM const_3 CAM CAK CBK CBA 180.000 0.0 1 +7TM const_4 CBK CAJ CAL CBM 0.000 0.0 1 +7TM const_5 CAL CAJ CBK CBA 180.000 0.0 1 +7TM sp2_sp3_1 CAK CBK CBA CBR -90.000 20.0 6 +7TM sp3_sp3_2 CBK CBA CBR NBT 180.000 10.0 3 +7TM sp3_sp3_3 NBS CBD CBR NBT 180.000 10.0 3 +7TM sp3_sp3_4 CBA CBR NBT SBV 180.000 10.0 3 +7TM sp2_sp3_2 CBC NBS CBD CBR 120.000 20.0 6 +7TM sp2_sp3_3 CBD NBS CBC CBP 120.000 20.0 6 +7TM sp2_sp2_1 CBN CBQ NBS CBD 180.000 5.0 2 +7TM sp3_sp3_5 CAA CAV CAW CAX 180.000 10.0 3 +7TM sp2_sp3_4 NBU CBP CBC NBS -90.000 20.0 6 +7TM const_6 NBE CAS CBP CBC 180.000 0.0 1 +7TM const_7 CBC CBP NBU CAC 0.000 0.0 1 +7TM const_8 CBP CAS NBE CAT 0.000 0.0 1 +7TM const_9 NBU CAT NBE CAS 0.000 0.0 1 +7TM const_10 NBE CAT NBU CAC 180.000 0.0 1 +7TM sp2_sp3_5 CBP NBU CAC H28 150.000 20.0 6 +7TM const_11 CAI CAR CBQ NBS 180.000 0.0 1 +7TM const_12 CBB CBN CBQ NBS 0.000 0.0 1 +7TM const_13 CBJ CAI CAR CBQ 0.000 0.0 1 +7TM const_14 CAR CAI CBJ CAH 180.000 0.0 1 +7TM sp3_sp3_6 CAV CAW CAX CAY 180.000 10.0 3 +7TM const_15 CBN CAU CBJ CAH 180.000 0.0 1 +7TM const_16 CBJ CAU CBN CBB 180.000 0.0 1 +7TM sp2_sp3_6 CBQ CBN CBB NBT -90.000 20.0 6 +7TM sp3_sp3_7 CBN CBB NBT SBV -60.000 10.0 3 +7TM sp3_sp3_8 CBR NBT SBV OAF 180.000 10.0 3 +7TM sp2_sp3_7 CAP CBO SBV OAF 150.000 20.0 6 +7TM sp3_sp3_9 CAW CAX CAY CAZ 180.000 10.0 3 +7TM const_17 CAN CAP CBO SBV 180.000 0.0 1 +7TM const_18 CAO CAQ CBO SBV 180.000 0.0 1 +7TM const_19 CBL CAN CAP CBO 0.000 0.0 1 +7TM const_20 CAP CAN CBL OBG 180.000 0.0 1 +7TM sp2_sp2_2 CAN CBL OBG CAB 180.000 5.0 2 +7TM const_21 CAQ CAO CBL OBG 180.000 0.0 1 +7TM sp2_sp3_8 H38 CAB OBG CBL -60.000 20.0 3 +7TM const_22 CBL CAO CAQ CBO 0.000 0.0 1 +7TM sp3_sp3_10 CAX CAY CAZ NBF 180.000 10.0 3 +7TM sp2_sp3_9 CBI NBF CAZ CAY 120.000 20.0 6 +7TM sp2_sp2_3 OBH CBI NBF CAZ 180.000 5.0 2 +7TM sp2_sp2_4 NBF CBI OBH CBM 180.000 5.0 2 +7TM sp2_sp2_5 CAM CBM OBH CBI 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -454,90 +551,122 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -7TM chir_1 CBR NBT CBD CBA negative -7TM chir_2 NBT SBV CBR CBB negative -7TM chir_3 SBV OAF OAG NBT both +7TM chir_1 CBR NBT CBD CBA negative +7TM chir_2 NBT SBV CBR CBB both +7TM chir_3 SBV OAF OAG NBT both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -7TM plan-1 CAJ 0.020 -7TM plan-1 CAK 0.020 -7TM plan-1 CAL 0.020 -7TM plan-1 CAM 0.020 -7TM plan-1 CBA 0.020 -7TM plan-1 CBK 0.020 -7TM plan-1 CBM 0.020 -7TM plan-1 H15 0.020 -7TM plan-1 H16 0.020 -7TM plan-1 H17 0.020 -7TM plan-1 H18 0.020 -7TM plan-1 OBH 0.020 -7TM plan-2 CAC 0.020 -7TM plan-2 CAS 0.020 -7TM plan-2 CAT 0.020 -7TM plan-2 CBC 0.020 -7TM plan-2 CBP 0.020 -7TM plan-2 H26 0.020 -7TM plan-2 H27 0.020 -7TM plan-2 NBE 0.020 -7TM plan-2 NBU 0.020 -7TM plan-3 CAH 0.020 -7TM plan-3 CAI 0.020 -7TM plan-3 CAR 0.020 -7TM plan-3 CAU 0.020 -7TM plan-3 CBB 0.020 -7TM plan-3 CBJ 0.020 -7TM plan-3 CBN 0.020 -7TM plan-3 CBQ 0.020 -7TM plan-3 H31 0.020 -7TM plan-3 H32 0.020 -7TM plan-3 H33 0.020 -7TM plan-3 NBS 0.020 -7TM plan-4 CAN 0.020 -7TM plan-4 CAO 0.020 -7TM plan-4 CAP 0.020 -7TM plan-4 CAQ 0.020 -7TM plan-4 CBL 0.020 -7TM plan-4 CBO 0.020 -7TM plan-4 H36 0.020 -7TM plan-4 H37 0.020 -7TM plan-4 H41 0.020 -7TM plan-4 H42 0.020 -7TM plan-4 OBG 0.020 -7TM plan-4 SBV 0.020 -7TM plan-5 CAZ 0.020 -7TM plan-5 CBI 0.020 -7TM plan-5 H14 0.020 -7TM plan-5 NBF 0.020 -7TM plan-6 CBI 0.020 -7TM plan-6 NBF 0.020 -7TM plan-6 OAE 0.020 -7TM plan-6 OBH 0.020 -7TM plan-7 CBC 0.020 -7TM plan-7 CBD 0.020 -7TM plan-7 CBQ 0.020 -7TM plan-7 NBS 0.020 +7TM plan-1 CAJ 0.020 +7TM plan-1 CAK 0.020 +7TM plan-1 CAL 0.020 +7TM plan-1 CAM 0.020 +7TM plan-1 CBA 0.020 +7TM plan-1 CBK 0.020 +7TM plan-1 CBM 0.020 +7TM plan-1 H15 0.020 +7TM plan-1 H16 0.020 +7TM plan-1 H17 0.020 +7TM plan-1 H18 0.020 +7TM plan-1 OBH 0.020 +7TM plan-2 CAC 0.020 +7TM plan-2 CAS 0.020 +7TM plan-2 CAT 0.020 +7TM plan-2 CBC 0.020 +7TM plan-2 CBP 0.020 +7TM plan-2 H26 0.020 +7TM plan-2 H27 0.020 +7TM plan-2 NBE 0.020 +7TM plan-2 NBU 0.020 +7TM plan-3 CAH 0.020 +7TM plan-3 CAI 0.020 +7TM plan-3 CAR 0.020 +7TM plan-3 CAU 0.020 +7TM plan-3 CBB 0.020 +7TM plan-3 CBJ 0.020 +7TM plan-3 CBN 0.020 +7TM plan-3 CBQ 0.020 +7TM plan-3 H31 0.020 +7TM plan-3 H32 0.020 +7TM plan-3 H33 0.020 +7TM plan-3 NBS 0.020 +7TM plan-4 CAN 0.020 +7TM plan-4 CAO 0.020 +7TM plan-4 CAP 0.020 +7TM plan-4 CAQ 0.020 +7TM plan-4 CBL 0.020 +7TM plan-4 CBO 0.020 +7TM plan-4 H36 0.020 +7TM plan-4 H37 0.020 +7TM plan-4 H41 0.020 +7TM plan-4 H42 0.020 +7TM plan-4 OBG 0.020 +7TM plan-4 SBV 0.020 +7TM plan-5 CAZ 0.020 +7TM plan-5 CBI 0.020 +7TM plan-5 H14 0.020 +7TM plan-5 NBF 0.020 +7TM plan-6 CBI 0.020 +7TM plan-6 NBF 0.020 +7TM plan-6 OAE 0.020 +7TM plan-6 OBH 0.020 +7TM plan-7 CBC 0.020 +7TM plan-7 CBD 0.020 +7TM plan-7 CBQ 0.020 +7TM plan-7 NBS 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7TM ring-1 CBM YES +7TM ring-1 CAM YES +7TM ring-1 CAK YES +7TM ring-1 CAL YES +7TM ring-1 CAJ YES +7TM ring-1 CBK YES +7TM ring-2 CBP YES +7TM ring-2 CAS YES +7TM ring-2 NBE YES +7TM ring-2 CAT YES +7TM ring-2 NBU YES +7TM ring-3 CBQ YES +7TM ring-3 CAR YES +7TM ring-3 CAI YES +7TM ring-3 CBJ YES +7TM ring-3 CAU YES +7TM ring-3 CBN YES +7TM ring-4 CBO YES +7TM ring-4 CAP YES +7TM ring-4 CAN YES +7TM ring-4 CBL YES +7TM ring-4 CAO YES +7TM ring-4 CAQ YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -7TM SMILES ACDLabs 12.01 O=C(Oc1ccc(cc1)CC2N(Cc4cc(C#N)ccc4N(C2)Cc3cncn3C)S(=O)(=O)c5ccc(OC)cc5)NCCCCCC -7TM InChI InChI 1.03 InChI=1S/C36H42N6O5S/c1-4-5-6-7-18-39-36(43)47-33-11-8-27(9-12-33)20-30-24-41(25-31-22-38-26-40(31)2)35-17-10-28(21-37)19-29(35)23-42(30)48(44,45)34-15-13-32(46-3)14-16-34/h8-17,19,22,26,30H,4-7,18,20,23-25H2,1-3H3,(H,39,43)/t30-/m1/s1 -7TM InChIKey InChI 1.03 HGCSBLLHUYZWLK-SSEXGKCCSA-N -7TM SMILES_CANONICAL CACTVS 3.370 CCCCCCNC(=O)Oc1ccc(C[C@@H]2CN(Cc3cncn3C)c4ccc(cc4CN2[S](=O)(=O)c5ccc(OC)cc5)C#N)cc1 -7TM SMILES CACTVS 3.370 CCCCCCNC(=O)Oc1ccc(C[CH]2CN(Cc3cncn3C)c4ccc(cc4CN2[S](=O)(=O)c5ccc(OC)cc5)C#N)cc1 -7TM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CCCCCCNC(=O)Oc1ccc(cc1)C[C@@H]2CN(c3ccc(cc3CN2S(=O)(=O)c4ccc(cc4)OC)C#N)Cc5cncn5C -7TM SMILES "OpenEye OEToolkits" 1.7.6 CCCCCCNC(=O)Oc1ccc(cc1)CC2CN(c3ccc(cc3CN2S(=O)(=O)c4ccc(cc4)OC)C#N)Cc5cncn5C +7TM SMILES ACDLabs 12.01 "O=C(Oc1ccc(cc1)CC2N(Cc4cc(C#N)ccc4N(C2)Cc3cncn3C)S(=O)(=O)c5ccc(OC)cc5)NCCCCCC" +7TM InChI InChI 1.03 "InChI=1S/C36H42N6O5S/c1-4-5-6-7-18-39-36(43)47-33-11-8-27(9-12-33)20-30-24-41(25-31-22-38-26-40(31)2)35-17-10-28(21-37)19-29(35)23-42(30)48(44,45)34-15-13-32(46-3)14-16-34/h8-17,19,22,26,30H,4-7,18,20,23-25H2,1-3H3,(H,39,43)/t30-/m1/s1" +7TM InChIKey InChI 1.03 HGCSBLLHUYZWLK-SSEXGKCCSA-N +7TM SMILES_CANONICAL CACTVS 3.370 "CCCCCCNC(=O)Oc1ccc(C[C@@H]2CN(Cc3cncn3C)c4ccc(cc4CN2[S](=O)(=O)c5ccc(OC)cc5)C#N)cc1" +7TM SMILES CACTVS 3.370 "CCCCCCNC(=O)Oc1ccc(C[CH]2CN(Cc3cncn3C)c4ccc(cc4CN2[S](=O)(=O)c5ccc(OC)cc5)C#N)cc1" +7TM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCNC(=O)Oc1ccc(cc1)C[C@@H]2CN(c3ccc(cc3CN2S(=O)(=O)c4ccc(cc4)OC)C#N)Cc5cncn5C" +7TM SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCNC(=O)Oc1ccc(cc1)CC2CN(c3ccc(cc3CN2S(=O)(=O)c4ccc(cc4)OC)C#N)Cc5cncn5C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7TM acedrg 243 "dictionary generator" -7TM acedrg_database 11 "data source" -7TM rdkit 2017.03.2 "Chemoinformatics tool" -7TM refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7TM acedrg 326 "dictionary generator" +7TM acedrg_database 12 "data source" +7TM rdkit 2023.03.3 "Chemoinformatics tool" +7TM servalcat 0.4.120 'optimization tool' diff --git a/7/7TO.cif b/7/7TO.cif index b4b4a95f5..4f2f5bc31 100644 --- a/7/7TO.cif +++ b/7/7TO.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,181 +7,262 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -7TO 7TO "4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl trifluoromethanesulfonate" NON-POLYMER 74 46 . -# +7TO 7TO "4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl trifluoromethanesulfonate" NON-POLYMER 74 46 . + data_comp_7TO -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7TO CAA C CH3 0 -20.249 66.023 2.269 -7TO OBD O O2 0 -20.146 66.105 3.689 -7TO CBH C CR6 0 -19.959 67.334 4.268 -7TO CAR C CR16 0 -20.798 68.409 3.991 -7TO CAT C CR16 0 -20.584 69.632 4.601 -7TO CAQ C CR16 0 -18.911 67.492 5.168 -7TO CAS C CR16 0 -18.699 68.715 5.779 -7TO CBK C CR6 0 -19.529 69.792 5.492 -7TO SBT S S3 0 -19.263 71.349 6.282 -7TO OAF O O 0 -18.612 71.093 7.530 -7TO OAG O O 0 -20.514 72.046 6.295 -7TO NBP N NT 0 -18.208 72.216 5.376 -7TO CAZ C CH2 0 -18.720 73.106 4.311 -7TO CBJ C CR6 0 -19.114 72.426 3.016 -7TO CAX C CR16 0 -20.239 72.908 2.354 -7TO CBF C CR6 0 -20.669 72.363 1.152 -7TO CAK C CSP 0 -21.841 72.883 0.512 -7TO NAC N NSP 0 -22.795 73.291 0.015 -7TO CAL C CR16 0 -19.963 71.319 0.577 -7TO CAU C CR16 0 -18.834 70.829 1.198 -7TO CBM C CR6 0 -18.379 71.370 2.425 -7TO NBO N N 0 -17.232 70.845 3.046 -7TO CBA C CH2 0 -16.915 69.424 2.980 -7TO CBL C CR5 0 -15.926 69.106 1.901 -7TO CAV C CR15 0 -15.133 69.924 1.153 -7TO NBC N NRD5 0 -14.369 69.190 0.265 -7TO CAW C CR15 0 -14.700 67.935 0.477 -7TO NBQ N NT 0 -15.640 67.803 1.456 -7TO CAB C CH3 0 -16.239 66.567 1.954 -7TO CBB C CH2 0 -16.299 71.668 3.821 -7TO CBN C CH1 0 -16.801 71.753 5.271 -7TO CAY C CH2 0 -15.874 72.565 6.191 -7TO CBG C CR6 0 -15.660 74.008 5.788 -7TO CAN C CR16 0 -16.543 75.005 6.178 -7TO CAP C CR16 0 -16.344 76.333 5.822 -7TO CAM C CR16 0 -14.549 74.384 5.046 -7TO CAO C CR16 0 -14.327 75.706 4.683 -7TO CBI C CR6 0 -15.241 76.664 5.072 -7TO OBE O O2 0 -15.104 78.071 4.762 -7TO SBS S S3 0 -14.137 78.708 3.690 -7TO OAD O O 0 -14.501 80.064 3.557 -7TO OAE O O 0 -13.955 77.870 2.570 -7TO CBR C CT 0 -12.555 78.708 4.621 -7TO FAI F F 0 -11.737 77.776 4.160 -7TO FAJ F F 0 -11.951 79.879 4.505 -7TO FAH F F 0 -12.762 78.480 5.909 -7TO H1 H H 0 -19.556 66.567 1.858 -7TO H2 H H 0 -21.122 66.346 1.990 -7TO H3 H H 0 -20.142 65.099 1.991 -7TO H4 H H 0 -21.508 68.308 3.388 -7TO H5 H H 0 -21.152 70.353 4.405 -7TO H6 H H 0 -18.346 66.770 5.360 -7TO H7 H H 0 -17.986 68.813 6.382 -7TO H8 H H 0 -19.495 73.589 4.664 -7TO H9 H H 0 -18.036 73.778 4.113 -7TO H10 H H 0 -20.724 73.620 2.741 -7TO H11 H H 0 -20.246 70.943 -0.238 -7TO H12 H H 0 -18.362 70.119 0.802 -7TO H13 H H 0 -17.726 68.914 2.828 -7TO H14 H H 0 -16.548 69.141 3.832 -7TO H15 H H 0 -15.103 70.863 1.224 -7TO H16 H H 0 -14.335 67.203 0.011 -7TO H17 H H 0 -17.191 66.696 2.071 -7TO H18 H H 0 -15.836 66.334 2.804 -7TO H19 H H 0 -16.084 65.855 1.316 -7TO H20 H H 0 -16.228 72.560 3.425 -7TO H21 H H 0 -15.410 71.257 3.811 -7TO H22 H H 0 -16.794 70.834 5.622 -7TO H23 H H 0 -15.000 72.119 6.223 -7TO H24 H H 0 -16.245 72.548 7.099 -7TO H25 H H 0 -17.303 74.775 6.686 -7TO H26 H H 0 -16.960 76.994 6.090 -7TO H27 H H 0 -13.931 73.725 4.777 -7TO H28 H H 0 -13.569 75.926 4.175 +7TO CAA CAA C CH3 0 -20.441 65.437 3.007 +7TO OBD OBD O O 0 -19.601 65.908 4.067 +7TO CBH CBH C CR6 0 -19.653 67.211 4.509 +7TO CAR CAR C CR16 0 -20.498 68.250 4.120 +7TO CAT CAT C CR16 0 -20.378 69.497 4.697 +7TO CAQ CAQ C CR16 0 -18.682 67.456 5.468 +7TO CAS CAS C CR16 0 -18.560 68.704 6.042 +7TO CBK CBK C CR6 0 -19.401 69.736 5.653 +7TO SBT SBT S S3 0 -19.242 71.345 6.384 +7TO OAF OAF O O 0 -18.593 71.188 7.645 +7TO OAG OAG O O 0 -20.535 71.949 6.365 +7TO NBP NBP N N30 0 -18.213 72.230 5.392 +7TO CAZ CAZ C CH2 0 -18.774 73.019 4.269 +7TO CBJ CBJ C CR6 0 -19.097 72.214 3.021 +7TO CAX CAX C CR16 0 -20.266 72.583 2.367 +7TO CBF CBF C CR6 0 -20.691 71.936 1.220 +7TO CAK CAK C CSP 0 -21.909 72.345 0.570 +7TO NAC NAC N NSP 0 -22.877 72.668 0.057 +7TO CAL CAL C CR16 0 -19.936 70.899 0.709 +7TO CAU CAU C CR16 0 -18.779 70.509 1.342 +7TO CBM CBM C CR6 0 -18.302 71.170 2.490 +7TO NBO NBO N NH0 0 -17.092 70.709 3.139 +7TO CBA CBA C CH2 0 -16.573 69.290 3.005 +7TO CBL CBL C CR5 0 -15.685 69.050 1.811 +7TO CAV CAV C CR15 0 -14.780 69.902 1.204 +7TO NBC NBC N N20 0 -14.179 69.277 0.134 +7TO CAW CAW C CR15 0 -14.713 68.077 0.100 +7TO NBQ NBQ N NH0 0 -15.621 67.884 1.085 +7TO CAB CAB C CH3 0 -16.375 66.654 1.295 +7TO CBB CBB C CH2 0 -16.195 71.601 3.948 +7TO CBN CBN C CH1 0 -16.743 71.870 5.364 +7TO CAY CAY C CH2 0 -15.885 72.819 6.230 +7TO CBG CBG C CR6 0 -15.733 74.252 5.760 +7TO CAN CAN C CR16 0 -16.615 75.245 6.173 +7TO CAP CAP C CR16 0 -16.478 76.558 5.754 +7TO CAM CAM C CR16 0 -14.683 74.635 4.933 +7TO CAO CAO C CR16 0 -14.534 75.941 4.500 +7TO CBI CBI C CR6 0 -15.434 76.888 4.928 +7TO OBE OBE O O 0 -15.455 78.296 4.593 +7TO SBS SBS S S3 0 -14.488 79.029 3.591 +7TO OAD OAD O O 0 -14.940 80.362 3.524 +7TO OAE OAE O O 0 -14.235 78.273 2.429 +7TO CBR CBR C CT 0 -12.914 79.089 4.531 +7TO FAI FAI F F 0 -12.080 78.148 4.114 +7TO FAJ FAJ F F 0 -12.331 80.269 4.367 +7TO FAH FAH F F 0 -13.136 78.921 5.829 +7TO H1 H1 H H 0 -21.372 65.523 3.269 +7TO H2 H2 H H 0 -20.240 64.505 2.827 +7TO H3 H3 H H 0 -20.278 65.963 2.207 +7TO H4 H4 H H 0 -21.161 68.107 3.474 +7TO H5 H5 H H 0 -20.950 70.188 4.426 +7TO H6 H6 H H 0 -18.106 66.765 5.733 +7TO H7 H7 H H 0 -17.897 68.852 6.686 +7TO H8 H8 H H 0 -19.594 73.465 4.598 +7TO H9 H9 H H 0 -18.132 73.740 4.031 +7TO H10 H10 H H 0 -20.781 73.293 2.718 +7TO H11 H11 H H 0 -20.213 70.450 -0.074 +7TO H12 H12 H H 0 -18.273 69.803 0.963 +7TO H13 H13 H H 0 -16.081 69.050 3.806 +7TO H14 H14 H H 0 -17.336 68.695 2.959 +7TO H15 H15 H H 0 -14.598 70.771 1.473 +7TO H16 H16 H H 0 -14.489 67.408 -0.540 +7TO H17 H17 H H 0 -16.262 66.355 2.213 +7TO H18 H18 H H 0 -16.053 65.965 0.690 +7TO H19 H19 H H 0 -17.318 66.819 1.124 +7TO H20 H20 H H 0 -16.073 72.446 3.466 +7TO H21 H21 H H 0 -15.312 71.185 4.046 +7TO H22 H22 H H 0 -16.692 70.984 5.788 +7TO H23 H23 H H 0 -14.993 72.427 6.318 +7TO H24 H24 H H 0 -16.266 72.830 7.131 +7TO H25 H25 H H 0 -17.333 75.016 6.741 +7TO H26 H26 H H 0 -17.093 77.212 6.038 +7TO H27 H27 H H 0 -14.067 73.982 4.640 +7TO H28 H28 H H 0 -13.818 76.169 3.935 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7TO CAA C(OC[6a])(H)3 +7TO OBD O(C[6a]C[6a]2)(CH3) +7TO CBH C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +7TO CAR C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|S<4>} +7TO CAT C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>} +7TO CAQ C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|S<4>} +7TO CAS C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>} +7TO CBK C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +7TO SBT S(C[6a]C[6a]2)(NCC)(O)2 +7TO OAF O(SC[6a]NO) +7TO OAG O(SC[6a]NO) +7TO NBP N(CC[6a]HH)(SC[6a]OO)(CCCH) +7TO CAZ C(C[6a]C[6a]2)(NCS)(H)2 +7TO CBJ C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CHHN){1|C<2>,1|C<3>,1|H<1>} +7TO CAX C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|N<3>} +7TO CBF C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|H<1>} +7TO CAK C(C[6a]C[6a]2)(N) +7TO NAC N(CC[6a]) +7TO CAL C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +7TO CAU C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|C<4>} +7TO CBM C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCC){1|C<3>,2|H<1>} +7TO NBO N(C[6a]C[6a]2)(CC[5a]HH)(CCHH) +7TO CBA C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2 +7TO CBL C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CHHN){1|H<1>} +7TO CAV C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +7TO NBC N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|C<4>} +7TO CAW C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +7TO NBQ N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){1|H<1>} +7TO CAB C(N[5a]C[5a]2)(H)3 +7TO CBB C(NC[6a]C)(CCHN)(H)2 +7TO CBN C(CC[6a]HH)(CHHN)(NCS)(H) +7TO CAY C(C[6a]C[6a]2)(CCHN)(H)2 +7TO CBG C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +7TO CAN C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +7TO CAP C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +7TO CAM C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +7TO CAO C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +7TO CBI C[6a](C[6a]C[6a]H)2(OS){1|C<3>,2|H<1>} +7TO OBE O(C[6a]C[6a]2)(SCOO) +7TO SBS S(OC[6a])(CF3)(O)2 +7TO OAD O(SCOO) +7TO OAE O(SCOO) +7TO CBR C(SO3)(F)3 +7TO FAI F(CFFS) +7TO FAJ F(CFFS) +7TO FAH F(CFFS) +7TO H1 H(CHHO) +7TO H2 H(CHHO) +7TO H3 H(CHHO) +7TO H4 H(C[6a]C[6a]2) +7TO H5 H(C[6a]C[6a]2) +7TO H6 H(C[6a]C[6a]2) +7TO H7 H(C[6a]C[6a]2) +7TO H8 H(CC[6a]HN) +7TO H9 H(CC[6a]HN) +7TO H10 H(C[6a]C[6a]2) +7TO H11 H(C[6a]C[6a]2) +7TO H12 H(C[6a]C[6a]2) +7TO H13 H(CC[5a]HN) +7TO H14 H(CC[5a]HN) +7TO H15 H(C[5a]C[5a]N[5a]) +7TO H16 H(C[5a]N[5a]2) +7TO H17 H(CN[5a]HH) +7TO H18 H(CN[5a]HH) +7TO H19 H(CN[5a]HH) +7TO H20 H(CCHN) +7TO H21 H(CCHN) +7TO H22 H(CCCN) +7TO H23 H(CC[6a]CH) +7TO H24 H(CC[6a]CH) +7TO H25 H(C[6a]C[6a]2) +7TO H26 H(C[6a]C[6a]2) +7TO H27 H(C[6a]C[6a]2) +7TO H28 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7TO NBC CAW DOUBLE y 1.314 0.0110 1.314 0.0110 -7TO CAV NBC SINGLE y 1.379 0.0100 1.379 0.0100 -7TO CAW NBQ SINGLE y 1.368 0.0147 1.368 0.0147 -7TO CBL CAV DOUBLE y 1.361 0.0117 1.361 0.0117 -7TO CAK NAC TRIPLE n 1.149 0.0200 1.149 0.0200 -7TO CBF CAK SINGLE n 1.433 0.0140 1.433 0.0140 -7TO CBL NBQ SINGLE y 1.416 0.0200 1.416 0.0200 -7TO NBQ CAB SINGLE n 1.461 0.0100 1.461 0.0100 -7TO CBF CAL DOUBLE y 1.387 0.0100 1.387 0.0100 -7TO CAL CAU SINGLE y 1.377 0.0100 1.377 0.0100 -7TO CBA CBL SINGLE n 1.496 0.0115 1.496 0.0115 -7TO CAX CBF SINGLE y 1.388 0.0100 1.388 0.0100 -7TO CAU CBM DOUBLE y 1.396 0.0145 1.396 0.0145 -7TO CBJ CAX DOUBLE y 1.385 0.0100 1.385 0.0100 -7TO CBM NBO SINGLE n 1.387 0.0137 1.387 0.0137 -7TO CBJ CBM SINGLE y 1.398 0.0105 1.398 0.0105 -7TO NBO CBA SINGLE n 1.453 0.0101 1.453 0.0101 -7TO NBO CBB SINGLE n 1.464 0.0145 1.464 0.0145 -7TO CAZ CBJ SINGLE n 1.508 0.0100 1.508 0.0100 -7TO CAA OBD SINGLE n 1.424 0.0117 1.424 0.0117 -7TO CBB CBN SINGLE n 1.535 0.0100 1.535 0.0100 -7TO OBD CBH SINGLE n 1.369 0.0100 1.369 0.0100 -7TO SBS OAD DOUBLE n 1.410 0.0100 1.410 0.0100 -7TO CAM CAO DOUBLE y 1.385 0.0100 1.385 0.0100 -7TO CAO CBI SINGLE y 1.367 0.0127 1.367 0.0127 -7TO NBP CAZ SINGLE n 1.470 0.0122 1.470 0.0122 -7TO CBG CAM SINGLE y 1.385 0.0110 1.385 0.0110 -7TO CBH CAR DOUBLE y 1.386 0.0109 1.386 0.0109 -7TO CBH CAQ SINGLE y 1.386 0.0109 1.386 0.0109 -7TO OBE SBS SINGLE n 1.570 0.0122 1.570 0.0122 -7TO CBI OBE SINGLE n 1.425 0.0171 1.425 0.0171 -7TO CAR CAT SINGLE y 1.380 0.0100 1.380 0.0100 -7TO SBS OAE DOUBLE n 1.410 0.0100 1.410 0.0100 -7TO SBS CBR SINGLE n 1.831 0.0127 1.831 0.0127 -7TO CAP CBI DOUBLE y 1.367 0.0127 1.367 0.0127 -7TO CAQ CAS DOUBLE y 1.380 0.0100 1.380 0.0100 -7TO CAT CBK DOUBLE y 1.386 0.0100 1.386 0.0100 -7TO NBP CBN SINGLE n 1.476 0.0117 1.476 0.0117 -7TO CBN CAY SINGLE n 1.535 0.0100 1.535 0.0100 -7TO SBT NBP SINGLE n 1.630 0.0118 1.630 0.0118 -7TO CAY CBG SINGLE n 1.512 0.0103 1.512 0.0103 -7TO CBG CAN DOUBLE y 1.385 0.0110 1.385 0.0110 -7TO CAS CBK SINGLE y 1.386 0.0100 1.386 0.0100 -7TO CBK SBT SINGLE n 1.763 0.0100 1.763 0.0100 -7TO CAN CAP SINGLE y 1.385 0.0100 1.385 0.0100 -7TO SBT OAG DOUBLE n 1.431 0.0100 1.431 0.0100 -7TO SBT OAF DOUBLE n 1.431 0.0100 1.431 0.0100 -7TO CBR FAH SINGLE n 1.323 0.0109 1.323 0.0109 -7TO CBR FAJ SINGLE n 1.323 0.0109 1.323 0.0109 -7TO CBR FAI SINGLE n 1.323 0.0109 1.323 0.0109 -7TO CAA H1 SINGLE n 1.089 0.0100 0.971 0.0157 -7TO CAA H2 SINGLE n 1.089 0.0100 0.971 0.0157 -7TO CAA H3 SINGLE n 1.089 0.0100 0.971 0.0157 -7TO CAR H4 SINGLE n 1.082 0.0130 0.937 0.0102 -7TO CAT H5 SINGLE n 1.082 0.0130 0.939 0.0200 -7TO CAQ H6 SINGLE n 1.082 0.0130 0.937 0.0102 -7TO CAS H7 SINGLE n 1.082 0.0130 0.939 0.0200 -7TO CAZ H8 SINGLE n 1.089 0.0100 0.981 0.0172 -7TO CAZ H9 SINGLE n 1.089 0.0100 0.981 0.0172 -7TO CAX H10 SINGLE n 1.082 0.0130 0.944 0.0123 -7TO CAL H11 SINGLE n 1.082 0.0130 0.941 0.0168 -7TO CAU H12 SINGLE n 1.082 0.0130 0.942 0.0186 -7TO CBA H13 SINGLE n 1.089 0.0100 0.970 0.0100 -7TO CBA H14 SINGLE n 1.089 0.0100 0.970 0.0100 -7TO CAV H15 SINGLE n 1.082 0.0130 0.942 0.0176 -7TO CAW H16 SINGLE n 1.082 0.0130 0.941 0.0173 -7TO CAB H17 SINGLE n 1.089 0.0100 0.969 0.0162 -7TO CAB H18 SINGLE n 1.089 0.0100 0.969 0.0162 -7TO CAB H19 SINGLE n 1.089 0.0100 0.969 0.0162 -7TO CBB H20 SINGLE n 1.089 0.0100 0.979 0.0121 -7TO CBB H21 SINGLE n 1.089 0.0100 0.979 0.0121 -7TO CBN H22 SINGLE n 1.089 0.0100 0.985 0.0149 -7TO CAY H23 SINGLE n 1.089 0.0100 0.981 0.0150 -7TO CAY H24 SINGLE n 1.089 0.0100 0.981 0.0150 -7TO CAN H25 SINGLE n 1.082 0.0130 0.943 0.0173 -7TO CAP H26 SINGLE n 1.082 0.0130 0.943 0.0169 -7TO CAM H27 SINGLE n 1.082 0.0130 0.943 0.0173 -7TO CAO H28 SINGLE n 1.082 0.0130 0.943 0.0169 +7TO NBC CAW DOUBLE y 1.314 0.0100 1.314 0.0100 +7TO CAV NBC SINGLE y 1.377 0.0100 1.377 0.0100 +7TO CAW NBQ SINGLE y 1.353 0.0100 1.353 0.0100 +7TO CBL CAV DOUBLE y 1.380 0.0200 1.380 0.0200 +7TO CAK NAC TRIPLE n 1.143 0.0104 1.143 0.0104 +7TO CBF CAK SINGLE n 1.440 0.0100 1.440 0.0100 +7TO CBL NBQ SINGLE y 1.370 0.0111 1.370 0.0111 +7TO NBQ CAB SINGLE n 1.456 0.0100 1.456 0.0100 +7TO CBF CAL DOUBLE y 1.389 0.0109 1.389 0.0109 +7TO CAL CAU SINGLE y 1.378 0.0104 1.378 0.0104 +7TO CBA CBL SINGLE n 1.500 0.0113 1.500 0.0113 +7TO CAX CBF SINGLE y 1.389 0.0100 1.389 0.0100 +7TO CAU CBM DOUBLE y 1.395 0.0106 1.395 0.0106 +7TO CBJ CAX DOUBLE y 1.385 0.0100 1.385 0.0100 +7TO CBM NBO SINGLE n 1.428 0.0100 1.428 0.0100 +7TO CBJ CBM SINGLE y 1.399 0.0100 1.399 0.0100 +7TO NBO CBA SINGLE n 1.463 0.0200 1.463 0.0200 +7TO NBO CBB SINGLE n 1.466 0.0192 1.466 0.0192 +7TO CAZ CBJ SINGLE n 1.514 0.0100 1.514 0.0100 +7TO CAA OBD SINGLE n 1.424 0.0142 1.424 0.0142 +7TO CBB CBN SINGLE n 1.534 0.0116 1.534 0.0116 +7TO OBD CBH SINGLE n 1.369 0.0100 1.369 0.0100 +7TO SBS OAD DOUBLE n 1.409 0.0100 1.409 0.0100 +7TO CAM CAO DOUBLE y 1.385 0.0100 1.385 0.0100 +7TO CAO CBI SINGLE y 1.371 0.0100 1.371 0.0100 +7TO NBP CAZ SINGLE n 1.471 0.0128 1.471 0.0128 +7TO CBG CAM SINGLE y 1.390 0.0116 1.390 0.0116 +7TO CBH CAR DOUBLE y 1.385 0.0121 1.385 0.0121 +7TO CBH CAQ SINGLE y 1.385 0.0121 1.385 0.0121 +7TO OBE SBS SINGLE n 1.566 0.0125 1.566 0.0125 +7TO CBI OBE SINGLE n 1.424 0.0184 1.424 0.0184 +7TO CAR CAT SINGLE y 1.379 0.0100 1.379 0.0100 +7TO SBS OAE DOUBLE n 1.409 0.0100 1.409 0.0100 +7TO SBS CBR SINGLE n 1.832 0.0113 1.832 0.0113 +7TO CAP CBI DOUBLE y 1.371 0.0100 1.371 0.0100 +7TO CAQ CAS DOUBLE y 1.379 0.0100 1.379 0.0100 +7TO CAT CBK DOUBLE y 1.387 0.0100 1.387 0.0100 +7TO NBP CBN SINGLE n 1.482 0.0173 1.482 0.0173 +7TO CBN CAY SINGLE n 1.538 0.0100 1.538 0.0100 +7TO SBT NBP SINGLE n 1.643 0.0200 1.643 0.0200 +7TO CAY CBG SINGLE n 1.511 0.0100 1.511 0.0100 +7TO CBG CAN DOUBLE y 1.390 0.0116 1.390 0.0116 +7TO CAS CBK SINGLE y 1.387 0.0100 1.387 0.0100 +7TO CBK SBT SINGLE n 1.762 0.0148 1.762 0.0148 +7TO CAN CAP SINGLE y 1.385 0.0100 1.385 0.0100 +7TO SBT OAG DOUBLE n 1.426 0.0100 1.426 0.0100 +7TO SBT OAF DOUBLE n 1.426 0.0100 1.426 0.0100 +7TO CBR FAH SINGLE n 1.325 0.0200 1.325 0.0200 +7TO CBR FAJ SINGLE n 1.325 0.0200 1.325 0.0200 +7TO CBR FAI SINGLE n 1.325 0.0200 1.325 0.0200 +7TO CAA H1 SINGLE n 1.092 0.0100 0.971 0.0159 +7TO CAA H2 SINGLE n 1.092 0.0100 0.971 0.0159 +7TO CAA H3 SINGLE n 1.092 0.0100 0.971 0.0159 +7TO CAR H4 SINGLE n 1.085 0.0150 0.937 0.0134 +7TO CAT H5 SINGLE n 1.085 0.0150 0.937 0.0168 +7TO CAQ H6 SINGLE n 1.085 0.0150 0.937 0.0134 +7TO CAS H7 SINGLE n 1.085 0.0150 0.937 0.0168 +7TO CAZ H8 SINGLE n 1.092 0.0100 0.991 0.0200 +7TO CAZ H9 SINGLE n 1.092 0.0100 0.991 0.0200 +7TO CAX H10 SINGLE n 1.085 0.0150 0.945 0.0132 +7TO CAL H11 SINGLE n 1.085 0.0150 0.944 0.0152 +7TO CAU H12 SINGLE n 1.085 0.0150 0.951 0.0161 +7TO CBA H13 SINGLE n 1.092 0.0100 0.970 0.0100 +7TO CBA H14 SINGLE n 1.092 0.0100 0.970 0.0100 +7TO CAV H15 SINGLE n 1.085 0.0150 0.929 0.0143 +7TO CAW H16 SINGLE n 1.085 0.0150 0.953 0.0200 +7TO CAB H17 SINGLE n 1.092 0.0100 0.972 0.0165 +7TO CAB H18 SINGLE n 1.092 0.0100 0.972 0.0165 +7TO CAB H19 SINGLE n 1.092 0.0100 0.972 0.0165 +7TO CBB H20 SINGLE n 1.092 0.0100 0.980 0.0162 +7TO CBB H21 SINGLE n 1.092 0.0100 0.980 0.0162 +7TO CBN H22 SINGLE n 1.092 0.0100 0.986 0.0200 +7TO CAY H23 SINGLE n 1.092 0.0100 0.978 0.0101 +7TO CAY H24 SINGLE n 1.092 0.0100 0.978 0.0101 +7TO CAN H25 SINGLE n 1.085 0.0150 0.944 0.0143 +7TO CAP H26 SINGLE n 1.085 0.0150 0.942 0.0174 +7TO CAM H27 SINGLE n 1.085 0.0150 0.944 0.0143 +7TO CAO H28 SINGLE n 1.085 0.0150 0.942 0.0174 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -190,142 +270,143 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7TO OBD CAA H1 109.428 1.50 -7TO OBD CAA H2 109.428 1.50 -7TO OBD CAA H3 109.428 1.50 -7TO H1 CAA H2 109.509 1.50 -7TO H1 CAA H3 109.509 1.50 -7TO H2 CAA H3 109.509 1.50 -7TO CAA OBD CBH 117.529 1.50 -7TO OBD CBH CAR 120.080 3.00 -7TO OBD CBH CAQ 120.080 3.00 -7TO CAR CBH CAQ 119.841 1.50 -7TO CBH CAR CAT 119.912 1.50 -7TO CBH CAR H4 120.098 1.50 -7TO CAT CAR H4 119.982 1.50 -7TO CAR CAT CBK 120.012 1.50 -7TO CAR CAT H5 119.770 1.50 -7TO CBK CAT H5 120.218 1.50 -7TO CBH CAQ CAS 119.912 1.50 -7TO CBH CAQ H6 120.098 1.50 -7TO CAS CAQ H6 119.982 1.50 -7TO CAQ CAS CBK 120.012 1.50 -7TO CAQ CAS H7 119.770 1.50 -7TO CBK CAS H7 120.218 1.50 -7TO CAT CBK CAS 120.325 1.50 -7TO CAT CBK SBT 119.838 1.50 -7TO CAS CBK SBT 119.838 1.50 -7TO NBP SBT CBK 107.174 1.69 -7TO NBP SBT OAG 106.979 1.50 -7TO NBP SBT OAF 106.979 1.50 -7TO CBK SBT OAG 107.820 1.50 -7TO CBK SBT OAF 107.820 1.50 -7TO OAG SBT OAF 119.635 1.50 -7TO CAZ NBP CBN 115.509 2.20 -7TO CAZ NBP SBT 118.124 1.68 -7TO CBN NBP SBT 118.040 2.28 -7TO CBJ CAZ NBP 112.039 1.91 -7TO CBJ CAZ H8 109.005 1.50 -7TO CBJ CAZ H9 109.005 1.50 -7TO NBP CAZ H8 108.433 1.50 -7TO NBP CAZ H9 108.433 1.50 -7TO H8 CAZ H9 107.859 1.50 -7TO CAX CBJ CBM 118.810 1.50 -7TO CAX CBJ CAZ 120.099 1.50 -7TO CBM CBJ CAZ 121.091 1.73 -7TO CBF CAX CBJ 121.217 1.50 -7TO CBF CAX H10 119.916 1.50 -7TO CBJ CAX H10 118.867 1.50 -7TO CAK CBF CAL 119.985 1.50 -7TO CAK CBF CAX 119.522 1.50 -7TO CAL CBF CAX 120.489 1.50 -7TO NAC CAK CBF 177.968 1.50 -7TO CBF CAL CAU 120.226 1.50 -7TO CBF CAL H11 120.268 1.50 -7TO CAU CAL H11 119.506 1.50 -7TO CAL CAU CBM 120.113 1.50 -7TO CAL CAU H12 120.270 1.50 -7TO CBM CAU H12 119.617 1.50 -7TO CAU CBM NBO 121.562 1.50 -7TO CAU CBM CBJ 119.144 1.50 -7TO NBO CBM CBJ 119.294 1.60 -7TO CBM NBO CBA 120.510 1.50 -7TO CBM NBO CBB 122.040 1.50 -7TO CBA NBO CBB 117.450 1.50 -7TO CBL CBA NBO 112.347 2.26 -7TO CBL CBA H13 108.975 1.50 -7TO CBL CBA H14 108.975 1.50 -7TO NBO CBA H13 109.085 1.50 -7TO NBO CBA H14 109.085 1.50 -7TO H13 CBA H14 107.774 1.50 -7TO CAV CBL NBQ 107.530 2.05 -7TO CAV CBL CBA 129.001 2.99 -7TO NBQ CBL CBA 123.469 1.50 -7TO NBC CAV CBL 110.592 1.50 -7TO NBC CAV H15 124.195 2.11 -7TO CBL CAV H15 125.213 1.50 -7TO CAW NBC CAV 104.800 1.50 -7TO NBC CAW NBQ 113.063 1.50 -7TO NBC CAW H16 124.087 1.50 -7TO NBQ CAW H16 122.850 1.68 -7TO CAW NBQ CBL 108.641 1.96 -7TO CAW NBQ CAB 124.795 3.00 -7TO CBL NBQ CAB 123.852 2.56 -7TO NBQ CAB H17 109.303 1.50 -7TO NBQ CAB H18 109.303 1.50 -7TO NBQ CAB H19 109.303 1.50 -7TO H17 CAB H18 109.448 1.52 -7TO H17 CAB H19 109.448 1.52 -7TO H18 CAB H19 109.448 1.52 -7TO NBO CBB CBN 111.308 2.28 -7TO NBO CBB H20 108.897 1.50 -7TO NBO CBB H21 108.897 1.50 -7TO CBN CBB H20 108.744 1.50 -7TO CBN CBB H21 108.744 1.50 -7TO H20 CBB H21 107.790 1.50 -7TO CBB CBN NBP 111.170 2.35 -7TO CBB CBN CAY 112.703 1.50 -7TO CBB CBN H22 108.202 1.50 -7TO NBP CBN CAY 111.170 2.35 -7TO NBP CBN H22 106.479 1.50 -7TO CAY CBN H22 107.624 1.50 -7TO CBN CAY CBG 113.565 1.50 -7TO CBN CAY H23 108.839 1.50 -7TO CBN CAY H24 108.839 1.50 -7TO CBG CAY H23 108.862 1.50 -7TO CBG CAY H24 108.862 1.50 -7TO H23 CAY H24 107.782 1.50 -7TO CAM CBG CAY 121.090 1.50 -7TO CAM CBG CAN 117.820 1.50 -7TO CAY CBG CAN 121.090 1.50 -7TO CBG CAN CAP 121.458 1.50 -7TO CBG CAN H25 119.325 1.50 -7TO CAP CAN H25 119.218 1.50 -7TO CBI CAP CAN 118.502 1.50 -7TO CBI CAP H26 120.994 1.50 -7TO CAN CAP H26 120.504 1.50 -7TO CAO CAM CBG 121.458 1.50 -7TO CAO CAM H27 119.218 1.50 -7TO CBG CAM H27 119.325 1.50 -7TO CAM CAO CBI 118.502 1.50 -7TO CAM CAO H28 120.504 1.50 -7TO CBI CAO H28 120.994 1.50 -7TO CAO CBI OBE 118.869 1.95 -7TO CAO CBI CAP 122.261 1.50 -7TO OBE CBI CAP 118.869 1.95 -7TO SBS OBE CBI 121.293 1.50 -7TO OAD SBS OBE 109.385 2.47 -7TO OAD SBS OAE 122.956 1.50 -7TO OAD SBS CBR 106.463 1.50 -7TO OBE SBS OAE 109.385 2.47 -7TO OBE SBS CBR 99.457 1.62 -7TO OAE SBS CBR 106.463 1.50 -7TO SBS CBR FAH 109.771 1.50 -7TO SBS CBR FAJ 109.771 1.50 -7TO SBS CBR FAI 109.771 1.50 -7TO FAH CBR FAJ 107.491 1.50 -7TO FAH CBR FAI 107.491 1.50 -7TO FAJ CBR FAI 107.491 1.50 +7TO OBD CAA H1 109.437 1.50 +7TO OBD CAA H2 109.437 1.50 +7TO OBD CAA H3 109.437 1.50 +7TO H1 CAA H2 109.501 1.55 +7TO H1 CAA H3 109.501 1.55 +7TO H2 CAA H3 109.501 1.55 +7TO CAA OBD CBH 117.513 1.50 +7TO OBD CBH CAR 120.087 3.00 +7TO OBD CBH CAQ 120.087 3.00 +7TO CAR CBH CAQ 119.826 1.50 +7TO CBH CAR CAT 119.864 1.50 +7TO CBH CAR H4 120.107 1.50 +7TO CAT CAR H4 120.029 1.50 +7TO CAR CAT CBK 120.036 1.50 +7TO CAR CAT H5 119.780 1.50 +7TO CBK CAT H5 120.185 1.50 +7TO CBH CAQ CAS 119.864 1.50 +7TO CBH CAQ H6 120.107 1.50 +7TO CAS CAQ H6 120.029 1.50 +7TO CAQ CAS CBK 120.036 1.50 +7TO CAQ CAS H7 119.780 1.50 +7TO CBK CAS H7 120.185 1.50 +7TO CAT CBK CAS 120.375 1.50 +7TO CAT CBK SBT 119.813 1.50 +7TO CAS CBK SBT 119.813 1.50 +7TO NBP SBT CBK 106.736 3.00 +7TO NBP SBT OAG 107.263 1.72 +7TO NBP SBT OAF 107.263 1.72 +7TO CBK SBT OAG 107.851 1.50 +7TO CBK SBT OAF 107.851 1.50 +7TO OAG SBT OAF 119.811 1.50 +7TO CAZ NBP CBN 115.201 3.00 +7TO CAZ NBP SBT 118.832 3.00 +7TO CBN NBP SBT 117.534 3.00 +7TO CBJ CAZ NBP 112.404 3.00 +7TO CBJ CAZ H8 109.011 1.50 +7TO CBJ CAZ H9 109.011 1.50 +7TO NBP CAZ H8 108.169 1.50 +7TO NBP CAZ H9 108.169 1.50 +7TO H8 CAZ H9 107.793 1.50 +7TO CAX CBJ CBM 118.805 1.50 +7TO CAX CBJ CAZ 120.062 2.06 +7TO CBM CBJ CAZ 121.133 3.00 +7TO CBF CAX CBJ 121.032 1.50 +7TO CBF CAX H10 120.109 1.50 +7TO CBJ CAX H10 118.858 1.50 +7TO CAK CBF CAL 119.973 1.50 +7TO CAK CBF CAX 119.496 1.50 +7TO CAL CBF CAX 120.531 1.50 +7TO NAC CAK CBF 180.000 3.00 +7TO CBF CAL CAU 120.511 1.50 +7TO CBF CAL H11 120.105 1.50 +7TO CAU CAL H11 119.384 1.50 +7TO CAL CAU CBM 120.119 1.50 +7TO CAL CAU H12 120.223 1.50 +7TO CBM CAU H12 119.658 1.50 +7TO CAU CBM NBO 120.652 1.50 +7TO CAU CBM CBJ 119.001 1.50 +7TO NBO CBM CBJ 120.346 3.00 +7TO CBM NBO CBA 120.862 1.86 +7TO CBM NBO CBB 122.485 1.71 +7TO CBA NBO CBB 116.653 3.00 +7TO CBL CBA NBO 112.034 3.00 +7TO CBL CBA H13 109.019 1.50 +7TO CBL CBA H14 109.019 1.50 +7TO NBO CBA H13 108.988 1.50 +7TO NBO CBA H14 108.988 1.50 +7TO H13 CBA H14 107.857 1.50 +7TO CAV CBL NBQ 105.808 1.50 +7TO CAV CBL CBA 129.952 3.00 +7TO NBQ CBL CBA 124.240 1.50 +7TO NBC CAV CBL 109.861 2.34 +7TO NBC CAV H15 124.950 3.00 +7TO CBL CAV H15 125.190 1.50 +7TO CAW NBC CAV 104.663 1.50 +7TO NBC CAW NBQ 112.345 1.50 +7TO NBC CAW H16 124.440 2.31 +7TO NBQ CAW H16 123.215 1.50 +7TO CAW NBQ CBL 107.323 1.50 +7TO CAW NBQ CAB 126.152 2.62 +7TO CBL NBQ CAB 126.525 1.50 +7TO NBQ CAB H17 109.456 1.50 +7TO NBQ CAB H18 109.456 1.50 +7TO NBQ CAB H19 109.456 1.50 +7TO H17 CAB H18 109.457 2.81 +7TO H17 CAB H19 109.457 2.81 +7TO H18 CAB H19 109.457 2.81 +7TO NBO CBB CBN 112.897 2.30 +7TO NBO CBB H20 108.965 1.50 +7TO NBO CBB H21 108.965 1.50 +7TO CBN CBB H20 108.934 3.00 +7TO CBN CBB H21 108.934 3.00 +7TO H20 CBB H21 108.384 1.50 +7TO CBB CBN NBP 111.197 3.00 +7TO CBB CBN CAY 111.637 3.00 +7TO CBB CBN H22 109.062 3.00 +7TO NBP CBN CAY 111.197 3.00 +7TO NBP CBN H22 106.394 2.33 +7TO CAY CBN H22 107.871 1.50 +7TO CBN CAY CBG 113.831 2.16 +7TO CBN CAY H23 108.760 1.50 +7TO CBN CAY H24 108.760 1.50 +7TO CBG CAY H23 108.859 1.50 +7TO CBG CAY H24 108.859 1.50 +7TO H23 CAY H24 107.843 2.16 +7TO CAM CBG CAY 121.066 1.50 +7TO CAM CBG CAN 117.869 1.50 +7TO CAY CBG CAN 121.066 1.50 +7TO CBG CAN CAP 121.458 1.50 +7TO CBG CAN H25 119.332 1.50 +7TO CAP CAN H25 119.210 1.50 +7TO CBI CAP CAN 118.507 1.50 +7TO CBI CAP H26 121.003 1.50 +7TO CAN CAP H26 120.490 1.50 +7TO CAO CAM CBG 121.458 1.50 +7TO CAO CAM H27 119.210 1.50 +7TO CBG CAM H27 119.332 1.50 +7TO CAM CAO CBI 118.507 1.50 +7TO CAM CAO H28 120.490 1.50 +7TO CBI CAO H28 121.003 1.50 +7TO CAO CBI OBE 118.899 3.00 +7TO CAO CBI CAP 122.202 1.50 +7TO OBE CBI CAP 118.899 3.00 +7TO SBS OBE CBI 121.519 1.50 +7TO OAD SBS OBE 109.465 3.00 +7TO OAD SBS OAE 122.719 1.50 +7TO OAD SBS CBR 106.534 1.50 +7TO OBE SBS OAE 109.465 3.00 +7TO OBE SBS CBR 99.463 3.00 +7TO OAE SBS CBR 106.534 1.50 +7TO SBS CBR FAH 109.747 2.31 +7TO SBS CBR FAJ 109.747 2.31 +7TO SBS CBR FAI 109.747 2.31 +7TO FAH CBR FAJ 107.374 3.00 +7TO FAH CBR FAI 107.374 3.00 +7TO FAJ CBR FAI 107.374 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -336,48 +417,48 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7TO sp3_sp3_2 H1 CAA OBD CBH -60.000 10.0 3 -7TO sp3_sp3_14 CBJ CAZ NBP CBN 180.000 10.0 3 -7TO sp3_sp3_32 CBB CBN NBP CAZ 180.000 10.0 3 -7TO sp2_sp3_26 CAX CBJ CAZ NBP -90.000 10.0 6 -7TO const_sp2_sp2_2 CBF CAX CBJ CAZ 180.000 5.0 2 -7TO const_80 CAZ CBJ CBM NBO 0.000 10.0 2 -7TO const_sp2_sp2_6 CBJ CAX CBF CAK 180.000 5.0 2 -7TO other_tor_1 NAC CAK CBF CAL 90.000 10.0 1 -7TO const_10 CAU CAL CBF CAK 180.000 10.0 2 -7TO const_13 CBF CAL CAU CBM 0.000 10.0 2 -7TO const_18 CAL CAU CBM NBO 180.000 10.0 2 -7TO sp2_sp2_5 CAR CBH OBD CAA 180.000 5.0 2 -7TO sp2_sp2_1 CAU CBM NBO CBA 180.000 5.0 2 -7TO sp2_sp3_17 CBB NBO CBA CBL -60.000 10.0 6 -7TO sp2_sp3_23 CBA NBO CBB CBN -60.000 10.0 6 -7TO sp2_sp3_8 CAV CBL CBA NBO -90.000 10.0 6 -7TO const_62 NBC CAV CBL CBA 180.000 10.0 2 -7TO const_76 CBA CBL NBQ CAB 0.000 10.0 2 -7TO const_65 CBL CAV NBC CAW 0.000 10.0 2 -7TO const_67 NBQ CAW NBC CAV 0.000 10.0 2 -7TO const_70 NBC CAW NBQ CAB 180.000 10.0 2 -7TO sp2_sp3_1 CAW NBQ CAB H17 150.000 10.0 6 -7TO sp3_sp3_5 NBO CBB CBN NBP 180.000 10.0 3 -7TO const_42 CAT CAR CBH OBD 180.000 10.0 2 -7TO const_82 CAS CAQ CBH OBD 180.000 10.0 2 -7TO sp3_sp3_38 CBG CAY CBN CBB 180.000 10.0 3 -7TO sp2_sp3_32 CAM CBG CAY CBN -90.000 10.0 6 -7TO const_86 CAP CAN CBG CAY 180.000 10.0 2 -7TO const_22 CAO CAM CBG CAY 180.000 10.0 2 -7TO const_37 CBG CAN CAP CBI 0.000 10.0 2 -7TO const_34 CAN CAP CBI OBE 180.000 10.0 2 -7TO const_25 CBG CAM CAO CBI 0.000 10.0 2 -7TO const_30 CAM CAO CBI OBE 180.000 10.0 2 -7TO sp2_sp2_7 CAO CBI OBE SBS 180.000 5.0 2 -7TO sp3_sp3_20 OAD SBS OBE CBI 90.000 10.0 3 -7TO sp3_sp3_26 FAH CBR SBS OAD 60.000 10.0 3 -7TO const_45 CBH CAR CAT CBK 0.000 10.0 2 -7TO const_50 CAR CAT CBK SBT 180.000 10.0 2 -7TO const_57 CBH CAQ CAS CBK 0.000 10.0 2 -7TO const_54 CAQ CAS CBK SBT 180.000 10.0 2 -7TO sp2_sp3_39 CAT CBK SBT NBP 30.000 10.0 6 -7TO sp3_sp3_48 CAZ NBP SBT OAG -60.000 10.0 3 +7TO sp2_sp3_1 H1 CAA OBD CBH -60.000 20.0 3 +7TO sp3_sp3_1 CBJ CAZ NBP CBN 180.000 10.0 3 +7TO sp3_sp3_2 CBB CBN NBP CAZ -60.000 10.0 3 +7TO sp2_sp3_2 CAX CBJ CAZ NBP -90.000 20.0 6 +7TO const_0 CBF CAX CBJ CAZ 180.000 0.0 1 +7TO const_1 CAZ CBJ CBM NBO 0.000 0.0 1 +7TO const_2 CBJ CAX CBF CAK 180.000 0.0 1 +7TO const_3 CAU CAL CBF CAK 180.000 0.0 1 +7TO const_4 CBF CAL CAU CBM 0.000 0.0 1 +7TO const_5 CAL CAU CBM NBO 180.000 0.0 1 +7TO sp2_sp2_1 CAR CBH OBD CAA 180.000 5.0 2 +7TO sp2_sp2_2 CAU CBM NBO CBA 180.000 5.0 2 +7TO sp2_sp3_3 CBB NBO CBA CBL -60.000 20.0 6 +7TO sp2_sp3_4 CBA NBO CBB CBN -60.000 20.0 6 +7TO sp2_sp3_5 CAV CBL CBA NBO -90.000 20.0 6 +7TO const_6 NBC CAV CBL CBA 180.000 0.0 1 +7TO const_7 CBA CBL NBQ CAB 0.000 0.0 1 +7TO const_8 CBL CAV NBC CAW 0.000 0.0 1 +7TO const_9 NBQ CAW NBC CAV 0.000 0.0 1 +7TO const_10 NBC CAW NBQ CAB 180.000 0.0 1 +7TO sp2_sp3_6 CAW NBQ CAB H17 150.000 20.0 6 +7TO sp3_sp3_3 NBO CBB CBN NBP 180.000 10.0 3 +7TO const_11 CAT CAR CBH OBD 180.000 0.0 1 +7TO const_12 CAS CAQ CBH OBD 180.000 0.0 1 +7TO sp3_sp3_4 CBG CAY CBN CBB 180.000 10.0 3 +7TO sp2_sp3_7 CAM CBG CAY CBN -90.000 20.0 6 +7TO const_13 CAP CAN CBG CAY 180.000 0.0 1 +7TO const_14 CAO CAM CBG CAY 180.000 0.0 1 +7TO const_15 CBG CAN CAP CBI 0.000 0.0 1 +7TO const_16 CAN CAP CBI OBE 180.000 0.0 1 +7TO const_17 CBG CAM CAO CBI 0.000 0.0 1 +7TO const_18 CAM CAO CBI OBE 180.000 0.0 1 +7TO sp2_sp2_3 CAO CBI OBE SBS 180.000 5.0 2 +7TO sp2_sp3_8 OAD SBS OBE CBI 90.000 20.0 3 +7TO sp3_sp3_5 FAH CBR SBS OAD 60.000 10.0 3 +7TO const_19 CBH CAR CAT CBK 0.000 0.0 1 +7TO const_20 CAR CAT CBK SBT 180.000 0.0 1 +7TO const_21 CBH CAQ CAS CBK 0.000 0.0 1 +7TO const_22 CAQ CAS CBK SBT 180.000 0.0 1 +7TO sp2_sp3_9 CAT CBK SBT NBP 30.000 20.0 6 +7TO sp3_sp3_6 CAZ NBP SBT OAG -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -386,84 +467,116 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -7TO chir_1 SBT OAG OAF NBP both -7TO chir_2 NBP SBT CBN CAZ negative -7TO chir_3 CBN NBP CBB CAY negative -7TO chir_4 SBS OAD OAE OBE both -7TO chir_5 CBR SBS FAH FAJ both +7TO chir_1 CBN NBP CBB CAY negative +7TO chir_2 SBT OAG OAF NBP both +7TO chir_3 NBP SBT CBN CAZ both +7TO chir_4 SBS OAD OAE OBE both +7TO chir_5 CBR SBS FAH FAJ both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -7TO plan-1 CAK 0.020 -7TO plan-1 CAL 0.020 -7TO plan-1 CAU 0.020 -7TO plan-1 CAX 0.020 -7TO plan-1 CAZ 0.020 -7TO plan-1 CBF 0.020 -7TO plan-1 CBJ 0.020 -7TO plan-1 CBM 0.020 -7TO plan-1 H10 0.020 -7TO plan-1 H11 0.020 -7TO plan-1 H12 0.020 -7TO plan-1 NBO 0.020 -7TO plan-2 CAB 0.020 -7TO plan-2 CAV 0.020 -7TO plan-2 CAW 0.020 -7TO plan-2 CBA 0.020 -7TO plan-2 CBL 0.020 -7TO plan-2 H15 0.020 -7TO plan-2 H16 0.020 -7TO plan-2 NBC 0.020 -7TO plan-2 NBQ 0.020 -7TO plan-3 CAQ 0.020 -7TO plan-3 CAR 0.020 -7TO plan-3 CAS 0.020 -7TO plan-3 CAT 0.020 -7TO plan-3 CBH 0.020 -7TO plan-3 CBK 0.020 -7TO plan-3 H4 0.020 -7TO plan-3 H5 0.020 -7TO plan-3 H6 0.020 -7TO plan-3 H7 0.020 -7TO plan-3 OBD 0.020 -7TO plan-3 SBT 0.020 -7TO plan-4 CAM 0.020 -7TO plan-4 CAN 0.020 -7TO plan-4 CAO 0.020 -7TO plan-4 CAP 0.020 -7TO plan-4 CAY 0.020 -7TO plan-4 CBG 0.020 -7TO plan-4 CBI 0.020 -7TO plan-4 H25 0.020 -7TO plan-4 H26 0.020 -7TO plan-4 H27 0.020 -7TO plan-4 H28 0.020 -7TO plan-4 OBE 0.020 -7TO plan-5 CBA 0.020 -7TO plan-5 CBB 0.020 -7TO plan-5 CBM 0.020 -7TO plan-5 NBO 0.020 +7TO plan-1 CAK 0.020 +7TO plan-1 CAL 0.020 +7TO plan-1 CAU 0.020 +7TO plan-1 CAX 0.020 +7TO plan-1 CAZ 0.020 +7TO plan-1 CBF 0.020 +7TO plan-1 CBJ 0.020 +7TO plan-1 CBM 0.020 +7TO plan-1 H10 0.020 +7TO plan-1 H11 0.020 +7TO plan-1 H12 0.020 +7TO plan-1 NBO 0.020 +7TO plan-2 CAB 0.020 +7TO plan-2 CAV 0.020 +7TO plan-2 CAW 0.020 +7TO plan-2 CBA 0.020 +7TO plan-2 CBL 0.020 +7TO plan-2 H15 0.020 +7TO plan-2 H16 0.020 +7TO plan-2 NBC 0.020 +7TO plan-2 NBQ 0.020 +7TO plan-3 CAQ 0.020 +7TO plan-3 CAR 0.020 +7TO plan-3 CAS 0.020 +7TO plan-3 CAT 0.020 +7TO plan-3 CBH 0.020 +7TO plan-3 CBK 0.020 +7TO plan-3 H4 0.020 +7TO plan-3 H5 0.020 +7TO plan-3 H6 0.020 +7TO plan-3 H7 0.020 +7TO plan-3 OBD 0.020 +7TO plan-3 SBT 0.020 +7TO plan-4 CAM 0.020 +7TO plan-4 CAN 0.020 +7TO plan-4 CAO 0.020 +7TO plan-4 CAP 0.020 +7TO plan-4 CAY 0.020 +7TO plan-4 CBG 0.020 +7TO plan-4 CBI 0.020 +7TO plan-4 H25 0.020 +7TO plan-4 H26 0.020 +7TO plan-4 H27 0.020 +7TO plan-4 H28 0.020 +7TO plan-4 OBE 0.020 +7TO plan-5 CBA 0.020 +7TO plan-5 CBB 0.020 +7TO plan-5 CBM 0.020 +7TO plan-5 NBO 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7TO ring-1 CBJ YES +7TO ring-1 CAX YES +7TO ring-1 CBF YES +7TO ring-1 CAL YES +7TO ring-1 CAU YES +7TO ring-1 CBM YES +7TO ring-2 CBL YES +7TO ring-2 CAV YES +7TO ring-2 NBC YES +7TO ring-2 CAW YES +7TO ring-2 NBQ YES +7TO ring-3 CBH YES +7TO ring-3 CAR YES +7TO ring-3 CAT YES +7TO ring-3 CAQ YES +7TO ring-3 CAS YES +7TO ring-3 CBK YES +7TO ring-4 CBG YES +7TO ring-4 CAN YES +7TO ring-4 CAP YES +7TO ring-4 CAM YES +7TO ring-4 CAO YES +7TO ring-4 CBI YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -7TO SMILES ACDLabs 12.01 FC(F)(F)S(=O)(=O)Oc1ccc(cc1)CC2N(Cc4cc(C#N)ccc4N(C2)Cc3cncn3C)S(=O)(=O)c5ccc(OC)cc5 -7TO InChI InChI 1.03 InChI=1S/C30H28F3N5O6S2/c1-36-20-35-16-25(36)19-37-18-24(14-21-3-6-27(7-4-21)44-46(41,42)30(31,32)33)38(17-23-13-22(15-34)5-12-29(23)37)45(39,40)28-10-8-26(43-2)9-11-28/h3-13,16,20,24H,14,17-19H2,1-2H3/t24-/m1/s1 -7TO InChIKey InChI 1.03 UWPNBUBRZHEORK-XMMPIXPASA-N -7TO SMILES_CANONICAL CACTVS 3.370 COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[C@H]2Cc4ccc(O[S](=O)(=O)C(F)(F)F)cc4)Cc5cncn5C)C#N -7TO SMILES CACTVS 3.370 COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[CH]2Cc4ccc(O[S](=O)(=O)C(F)(F)F)cc4)Cc5cncn5C)C#N -7TO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 Cn1cncc1CN2C[C@H](N(Cc3c2ccc(c3)C#N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccc(cc5)OS(=O)(=O)C(F)(F)F -7TO SMILES "OpenEye OEToolkits" 1.7.6 Cn1cncc1CN2CC(N(Cc3c2ccc(c3)C#N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccc(cc5)OS(=O)(=O)C(F)(F)F +7TO SMILES ACDLabs 12.01 "FC(F)(F)S(=O)(=O)Oc1ccc(cc1)CC2N(Cc4cc(C#N)ccc4N(C2)Cc3cncn3C)S(=O)(=O)c5ccc(OC)cc5" +7TO InChI InChI 1.03 "InChI=1S/C30H28F3N5O6S2/c1-36-20-35-16-25(36)19-37-18-24(14-21-3-6-27(7-4-21)44-46(41,42)30(31,32)33)38(17-23-13-22(15-34)5-12-29(23)37)45(39,40)28-10-8-26(43-2)9-11-28/h3-13,16,20,24H,14,17-19H2,1-2H3/t24-/m1/s1" +7TO InChIKey InChI 1.03 UWPNBUBRZHEORK-XMMPIXPASA-N +7TO SMILES_CANONICAL CACTVS 3.370 "COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[C@H]2Cc4ccc(O[S](=O)(=O)C(F)(F)F)cc4)Cc5cncn5C)C#N" +7TO SMILES CACTVS 3.370 "COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[CH]2Cc4ccc(O[S](=O)(=O)C(F)(F)F)cc4)Cc5cncn5C)C#N" +7TO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cn1cncc1CN2C[C@H](N(Cc3c2ccc(c3)C#N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccc(cc5)OS(=O)(=O)C(F)(F)F" +7TO SMILES "OpenEye OEToolkits" 1.7.6 "Cn1cncc1CN2CC(N(Cc3c2ccc(c3)C#N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccc(cc5)OS(=O)(=O)C(F)(F)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7TO acedrg 243 "dictionary generator" -7TO acedrg_database 11 "data source" -7TO rdkit 2017.03.2 "Chemoinformatics tool" -7TO refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7TO acedrg 326 "dictionary generator" +7TO acedrg_database 12 "data source" +7TO rdkit 2023.03.3 "Chemoinformatics tool" +7TO servalcat 0.4.120 'optimization tool' diff --git a/7/7TQ.cif b/7/7TQ.cif index 625bd7090..b39bb3e4d 100644 --- a/7/7TQ.cif +++ b/7/7TQ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,204 +7,296 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -7TQ 7TQ "4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl benzylcarbamate" NON-POLYMER 85 49 . -# +7TQ 7TQ "4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl benzylcarbamate" NON-POLYMER 85 49 . + data_comp_7TQ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7TQ CAA C CH3 0 -21.615 65.507 4.972 -7TQ OBG O O2 0 -20.936 66.096 3.867 -7TQ CBM C CR6 0 -20.606 67.422 3.957 -7TQ CAS C CR16 0 -21.311 68.368 3.222 -7TQ CAU C CR16 0 -20.974 69.707 3.311 -7TQ CAR C CR16 0 -19.563 67.824 4.783 -7TQ CAT C CR16 0 -19.230 69.164 4.877 -7TQ CBP C CR6 0 -19.924 70.109 4.130 -7TQ SBW S S3 0 -19.511 71.820 4.259 -7TQ OAE O O 0 -18.817 71.999 5.497 -7TQ OAF O O 0 -20.717 72.560 4.045 -7TQ NBU N NT 0 -18.455 72.223 3.068 -7TQ CBB C CH2 0 -18.948 72.841 1.818 -7TQ CBO C CR6 0 -19.551 71.882 0.813 -7TQ CAY C CR16 0 -20.618 72.339 0.046 -7TQ CBJ C CR6 0 -21.223 71.537 -0.913 -7TQ CAG C CSP 0 -22.328 72.044 -1.672 -7TQ NAC N NSP 0 -23.198 72.458 -2.300 -7TQ CAM C CR16 0 -20.756 70.251 -1.132 -7TQ CAV C CR16 0 -19.690 69.773 -0.400 -7TQ CBR C CR6 0 -19.062 70.573 0.584 -7TQ NBT N N 0 -17.983 70.066 1.323 -7TQ CBC C CH2 0 -17.950 68.678 1.768 -7TQ CBQ C CR5 0 -17.144 67.785 0.877 -7TQ CAW C CR15 0 -16.475 68.043 -0.281 -7TQ NBE N NRD5 0 -15.863 66.900 -0.760 -7TQ CAX C CR15 0 -16.162 65.957 0.107 -7TQ NBV N NT 0 -16.936 66.418 1.129 -7TQ CAB C CH3 0 -17.459 65.664 2.267 -7TQ CBD C CH2 0 -16.831 70.887 1.699 -7TQ CBS C CH1 0 -17.089 71.648 3.008 -7TQ CBA C CH2 0 -16.031 72.738 3.243 -7TQ CBL C CR6 0 -16.082 73.361 4.620 -7TQ CAO C CR16 0 -16.888 74.462 4.880 -7TQ CAQ C CR16 0 -16.942 75.040 6.142 -7TQ CAN C CR16 0 -15.320 72.854 5.664 -7TQ CAP C CR16 0 -15.359 73.420 6.931 -7TQ CBN C CR6 0 -16.174 74.517 7.171 -7TQ OBH O O2 0 -16.224 75.096 8.449 -7TQ CBI C C 0 -16.769 74.333 9.457 -7TQ OAD O O 0 -16.108 73.571 10.122 -7TQ NBF N NH1 0 -18.079 74.565 9.562 -7TQ CAZ C CH2 0 -18.953 73.868 10.510 -7TQ CBK C CR6 0 -20.035 74.753 11.075 -7TQ CAK C CR16 0 -19.897 75.321 12.336 -7TQ CAI C CR16 0 -20.895 76.136 12.857 -7TQ CAH C CR16 0 -22.036 76.389 12.125 -7TQ CAJ C CR16 0 -22.185 75.830 10.873 -7TQ CAL C CR16 0 -21.190 75.015 10.348 -7TQ H1 H H 0 -22.446 65.982 5.133 -7TQ H2 H H 0 -21.053 65.559 5.763 -7TQ H3 H H 0 -21.808 64.576 4.773 -7TQ H4 H H 0 -22.013 68.099 2.662 -7TQ H5 H H 0 -21.453 70.341 2.811 -7TQ H6 H H 0 -19.087 67.189 5.280 -7TQ H7 H H 0 -18.523 69.426 5.435 -7TQ H8 H H 0 -19.613 73.522 2.051 -7TQ H9 H H 0 -18.198 73.308 1.391 -7TQ H10 H H 0 -20.940 73.214 0.190 -7TQ H11 H H 0 -21.160 69.701 -1.780 -7TQ H12 H H 0 -19.379 68.899 -0.553 -7TQ H13 H H 0 -18.855 68.333 1.821 -7TQ H14 H H 0 -17.572 68.644 2.660 -7TQ H15 H H 0 -16.430 68.883 -0.706 -7TQ H16 H H 0 -15.877 65.062 0.038 -7TQ H17 H H 0 -18.398 65.870 2.385 -7TQ H18 H H 0 -16.970 65.909 3.067 -7TQ H19 H H 0 -17.353 64.716 2.100 -7TQ H20 H H 0 -16.638 71.527 0.983 -7TQ H21 H H 0 -16.044 70.315 1.813 -7TQ H22 H H 0 -17.020 71.005 3.751 -7TQ H23 H H 0 -16.151 73.444 2.573 -7TQ H24 H H 0 -15.142 72.346 3.107 -7TQ H25 H H 0 -17.415 74.823 4.186 -7TQ H26 H H 0 -17.497 75.786 6.298 -7TQ H27 H H 0 -14.764 72.108 5.511 -7TQ H28 H H 0 -14.836 73.059 7.628 -7TQ H29 H H 0 -18.444 75.164 9.039 -7TQ H30 H H 0 -18.413 73.514 11.247 -7TQ H31 H H 0 -19.368 73.109 10.049 -7TQ H32 H H 0 -19.118 75.153 12.843 -7TQ H33 H H 0 -20.791 76.517 13.714 -7TQ H34 H H 0 -22.713 76.942 12.480 -7TQ H35 H H 0 -22.965 76.002 10.370 -7TQ H36 H H 0 -21.298 74.636 9.490 +7TQ CAA CAA C CH3 0 -21.047 65.705 5.107 +7TQ OBG OBG O O 0 -21.535 66.787 4.306 +7TQ CBM CBM C CR6 0 -20.970 68.041 4.359 +7TQ CAS CAS C CR16 0 -21.590 68.914 3.479 +7TQ CAU CAU C CR16 0 -21.173 70.225 3.381 +7TQ CAR CAR C CR16 0 -19.917 68.505 5.148 +7TQ CAT CAT C CR16 0 -19.502 69.816 5.051 +7TQ CBP CBP C CR6 0 -20.118 70.682 4.158 +7TQ SBW SBW S S3 0 -19.587 72.368 4.036 +7TQ OAE OAE O O 0 -18.977 72.705 5.279 +7TQ OAF OAF O O 0 -20.721 73.132 3.627 +7TQ NBU NBU N N30 0 -18.406 72.469 2.839 +7TQ CBB CBB C CH2 0 -18.812 72.877 1.472 +7TQ CBO CBO C CR6 0 -19.476 71.772 0.666 +7TQ CAY CAY C CR16 0 -20.546 72.168 -0.127 +7TQ CBJ CBJ C CR6 0 -21.241 71.263 -0.910 +7TQ CAG CAG C CSP 0 -22.348 71.709 -1.716 +7TQ NAC NAC N NSP 0 -23.230 72.062 -2.351 +7TQ CAM CAM C CR16 0 -20.863 69.935 -0.911 +7TQ CAV CAV C CR16 0 -19.810 69.516 -0.130 +7TQ CBR CBR C CR6 0 -19.063 70.419 0.649 +7TQ NBT NBT N NH0 0 -17.981 69.932 1.477 +7TQ CBC CBC C CH2 0 -17.901 68.510 1.990 +7TQ CBQ CBQ C CR5 0 -17.123 67.578 1.101 +7TQ CAW CAW C CR15 0 -16.589 67.792 -0.155 +7TQ NBE NBE N N20 0 -15.954 66.655 -0.601 +7TQ CAX CAX C CR15 0 -16.109 65.779 0.366 +7TQ NBV NBV N NH0 0 -16.800 66.281 1.415 +7TQ CAB CAB C CH3 0 -17.138 65.557 2.634 +7TQ CBD CBD C CH2 0 -16.785 70.758 1.846 +7TQ CBS CBS C CH1 0 -17.087 71.737 2.997 +7TQ CBA CBA C CH2 0 -15.904 72.684 3.298 +7TQ CBL CBL C CR6 0 -16.055 73.444 4.598 +7TQ CAO CAO C CR16 0 -16.468 74.771 4.613 +7TQ CAQ CAQ C CR16 0 -16.606 75.473 5.798 +7TQ CAN CAN C CR16 0 -15.811 72.832 5.824 +7TQ CAP CAP C CR16 0 -15.960 73.516 7.017 +7TQ CBN CBN C CR6 0 -16.421 74.827 7.010 +7TQ OBH OBH O O 0 -16.563 75.630 8.161 +7TQ CBI CBI C C 0 -17.026 75.208 9.401 +7TQ OAD OAD O O 0 -16.622 75.720 10.421 +7TQ NBF NBF N NH1 0 -17.935 74.229 9.323 +7TQ CAZ CAZ C CH2 0 -18.481 73.514 10.465 +7TQ CBK CBK C CR6 0 -19.776 74.087 10.991 +7TQ CAK CAK C CR16 0 -19.802 74.853 12.147 +7TQ CAI CAI C CR16 0 -20.994 75.380 12.617 +7TQ CAH CAH C CR16 0 -22.166 75.154 11.937 +7TQ CAJ CAJ C CR16 0 -22.155 74.402 10.787 +7TQ CAL CAL C CR16 0 -20.966 73.872 10.312 +7TQ H1 H1 H H 0 -20.115 65.539 4.894 +7TQ H2 H2 H H 0 -21.568 64.907 4.923 +7TQ H3 H3 H H 0 -21.130 65.935 6.047 +7TQ H4 H4 H H 0 -22.298 68.612 2.945 +7TQ H5 H5 H H 0 -21.598 70.801 2.778 +7TQ H6 H6 H H 0 -19.485 67.933 5.750 +7TQ H7 H7 H H 0 -18.790 70.115 5.582 +7TQ H8 H8 H H 0 -19.430 73.646 1.558 +7TQ H9 H9 H H 0 -18.013 73.205 0.980 +7TQ H10 H10 H H 0 -20.803 73.077 -0.125 +7TQ H11 H11 H H 0 -21.327 69.307 -1.442 +7TQ H12 H12 H H 0 -19.559 68.601 -0.156 +7TQ H13 H13 H H 0 -17.494 68.514 2.871 +7TQ H14 H14 H H 0 -18.799 68.161 2.095 +7TQ H15 H15 H H 0 -16.646 68.588 -0.632 +7TQ H16 H16 H H 0 -15.770 64.888 0.343 +7TQ H17 H17 H H 0 -16.796 66.040 3.406 +7TQ H18 H18 H H 0 -16.742 64.670 2.608 +7TQ H19 H19 H H 0 -18.104 65.477 2.706 +7TQ H20 H20 H H 0 -16.478 71.243 1.050 +7TQ H21 H21 H H 0 -16.053 70.172 2.137 +7TQ H22 H22 H H 0 -17.204 71.165 3.789 +7TQ H23 H23 H H 0 -15.816 73.321 2.561 +7TQ H24 H24 H H 0 -15.078 72.160 3.336 +7TQ H25 H25 H H 0 -16.640 75.210 3.795 +7TQ H26 H26 H H 0 -16.903 76.367 5.783 +7TQ H27 H27 H H 0 -15.542 71.927 5.843 +7TQ H28 H28 H H 0 -15.802 73.077 7.835 +7TQ H29 H29 H H 0 -18.284 74.057 8.545 +7TQ H30 H30 H H 0 -17.812 73.507 11.184 +7TQ H31 H31 H H 0 -18.634 72.582 10.197 +7TQ H32 H32 H H 0 -19.000 75.012 12.620 +7TQ H33 H33 H H 0 -21.000 75.896 13.407 +7TQ H34 H34 H H 0 -22.977 75.514 12.259 +7TQ H35 H35 H H 0 -22.960 74.245 10.319 +7TQ H36 H36 H H 0 -20.967 73.356 9.521 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7TQ CAA C(OC[6a])(H)3 +7TQ OBG O(C[6a]C[6a]2)(CH3) +7TQ CBM C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +7TQ CAS C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|S<4>} +7TQ CAU C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>} +7TQ CAR C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|S<4>} +7TQ CAT C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>} +7TQ CBP C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +7TQ SBW S(C[6a]C[6a]2)(NCC)(O)2 +7TQ OAE O(SC[6a]NO) +7TQ OAF O(SC[6a]NO) +7TQ NBU N(CC[6a]HH)(SC[6a]OO)(CCCH) +7TQ CBB C(C[6a]C[6a]2)(NCS)(H)2 +7TQ CBO C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CHHN){1|C<2>,1|C<3>,1|H<1>} +7TQ CAY C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|N<3>} +7TQ CBJ C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|H<1>} +7TQ CAG C(C[6a]C[6a]2)(N) +7TQ NAC N(CC[6a]) +7TQ CAM C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +7TQ CAV C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|C<4>} +7TQ CBR C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCC){1|C<3>,2|H<1>} +7TQ NBT N(C[6a]C[6a]2)(CC[5a]HH)(CCHH) +7TQ CBC C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2 +7TQ CBQ C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CHHN){1|H<1>} +7TQ CAW C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +7TQ NBE N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|C<4>} +7TQ CAX C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +7TQ NBV N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){1|H<1>} +7TQ CAB C(N[5a]C[5a]2)(H)3 +7TQ CBD C(NC[6a]C)(CCHN)(H)2 +7TQ CBS C(CC[6a]HH)(CHHN)(NCS)(H) +7TQ CBA C(C[6a]C[6a]2)(CCHN)(H)2 +7TQ CBL C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +7TQ CAO C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +7TQ CAQ C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +7TQ CAN C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +7TQ CAP C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +7TQ CBN C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +7TQ OBH O(C[6a]C[6a]2)(CNO) +7TQ CBI C(OC[6a])(NCH)(O) +7TQ OAD O(CNO) +7TQ NBF N(CC[6a]HH)(COO)(H) +7TQ CAZ C(C[6a]C[6a]2)(NCH)(H)2 +7TQ CBK C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +7TQ CAK C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +7TQ CAI C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +7TQ CAH C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +7TQ CAJ C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +7TQ CAL C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +7TQ H1 H(CHHO) +7TQ H2 H(CHHO) +7TQ H3 H(CHHO) +7TQ H4 H(C[6a]C[6a]2) +7TQ H5 H(C[6a]C[6a]2) +7TQ H6 H(C[6a]C[6a]2) +7TQ H7 H(C[6a]C[6a]2) +7TQ H8 H(CC[6a]HN) +7TQ H9 H(CC[6a]HN) +7TQ H10 H(C[6a]C[6a]2) +7TQ H11 H(C[6a]C[6a]2) +7TQ H12 H(C[6a]C[6a]2) +7TQ H13 H(CC[5a]HN) +7TQ H14 H(CC[5a]HN) +7TQ H15 H(C[5a]C[5a]N[5a]) +7TQ H16 H(C[5a]N[5a]2) +7TQ H17 H(CN[5a]HH) +7TQ H18 H(CN[5a]HH) +7TQ H19 H(CN[5a]HH) +7TQ H20 H(CCHN) +7TQ H21 H(CCHN) +7TQ H22 H(CCCN) +7TQ H23 H(CC[6a]CH) +7TQ H24 H(CC[6a]CH) +7TQ H25 H(C[6a]C[6a]2) +7TQ H26 H(C[6a]C[6a]2) +7TQ H27 H(C[6a]C[6a]2) +7TQ H28 H(C[6a]C[6a]2) +7TQ H29 H(NCC) +7TQ H30 H(CC[6a]HN) +7TQ H31 H(CC[6a]HN) +7TQ H32 H(C[6a]C[6a]2) +7TQ H33 H(C[6a]C[6a]2) +7TQ H34 H(C[6a]C[6a]2) +7TQ H35 H(C[6a]C[6a]2) +7TQ H36 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7TQ NBE CAX DOUBLE y 1.314 0.0110 1.314 0.0110 -7TQ CAW NBE SINGLE y 1.379 0.0100 1.379 0.0100 -7TQ CAX NBV SINGLE y 1.368 0.0147 1.368 0.0147 -7TQ CAG NAC TRIPLE n 1.149 0.0200 1.149 0.0200 -7TQ CBQ CAW DOUBLE y 1.361 0.0117 1.361 0.0117 -7TQ CBJ CAG SINGLE n 1.433 0.0140 1.433 0.0140 -7TQ CBJ CAM DOUBLE y 1.387 0.0100 1.387 0.0100 -7TQ CAM CAV SINGLE y 1.377 0.0100 1.377 0.0100 -7TQ NBV CAB SINGLE n 1.461 0.0100 1.461 0.0100 -7TQ CBQ NBV SINGLE y 1.416 0.0200 1.416 0.0200 -7TQ CAY CBJ SINGLE y 1.388 0.0100 1.388 0.0100 -7TQ CAV CBR DOUBLE y 1.396 0.0145 1.396 0.0145 -7TQ CBC CBQ SINGLE n 1.496 0.0115 1.496 0.0115 -7TQ CBO CAY DOUBLE y 1.385 0.0100 1.385 0.0100 -7TQ CBO CBR SINGLE y 1.398 0.0105 1.398 0.0105 -7TQ CBR NBT SINGLE n 1.387 0.0137 1.387 0.0137 -7TQ NBT CBC SINGLE n 1.453 0.0101 1.453 0.0101 -7TQ CBB CBO SINGLE n 1.508 0.0100 1.508 0.0100 -7TQ NBT CBD SINGLE n 1.464 0.0145 1.464 0.0145 -7TQ CBD CBS SINGLE n 1.535 0.0100 1.535 0.0100 -7TQ CAA OBG SINGLE n 1.424 0.0117 1.424 0.0117 -7TQ OBG CBM SINGLE n 1.369 0.0100 1.369 0.0100 -7TQ NBU CBB SINGLE n 1.470 0.0122 1.470 0.0122 -7TQ CBM CAS DOUBLE y 1.386 0.0109 1.386 0.0109 -7TQ CBM CAR SINGLE y 1.386 0.0109 1.386 0.0109 -7TQ CAS CAU SINGLE y 1.380 0.0100 1.380 0.0100 -7TQ CBS CBA SINGLE n 1.535 0.0100 1.535 0.0100 -7TQ CBA CBL SINGLE n 1.512 0.0103 1.512 0.0103 -7TQ NBU CBS SINGLE n 1.476 0.0117 1.476 0.0117 -7TQ CAR CAT DOUBLE y 1.380 0.0100 1.380 0.0100 -7TQ SBW NBU SINGLE n 1.630 0.0118 1.630 0.0118 -7TQ CAU CBP DOUBLE y 1.386 0.0100 1.386 0.0100 -7TQ CBL CAO DOUBLE y 1.385 0.0110 1.385 0.0110 -7TQ CAO CAQ SINGLE y 1.385 0.0100 1.385 0.0100 -7TQ CAT CBP SINGLE y 1.386 0.0100 1.386 0.0100 -7TQ CBP SBW SINGLE n 1.763 0.0100 1.763 0.0100 -7TQ CBL CAN SINGLE y 1.385 0.0110 1.385 0.0110 -7TQ CAQ CBN DOUBLE y 1.383 0.0100 1.383 0.0100 -7TQ SBW OAF DOUBLE n 1.431 0.0100 1.431 0.0100 -7TQ SBW OAE DOUBLE n 1.431 0.0100 1.431 0.0100 -7TQ CAN CAP DOUBLE y 1.385 0.0100 1.385 0.0100 -7TQ CAP CBN SINGLE y 1.383 0.0100 1.383 0.0100 -7TQ CBN OBH SINGLE n 1.403 0.0100 1.403 0.0100 -7TQ OBH CBI SINGLE n 1.375 0.0118 1.375 0.0118 -7TQ CBI NBF SINGLE n 1.329 0.0100 1.329 0.0100 -7TQ NBF CAZ SINGLE n 1.455 0.0191 1.455 0.0191 -7TQ CBI OAD DOUBLE n 1.207 0.0116 1.207 0.0116 -7TQ CAJ CAL DOUBLE y 1.386 0.0100 1.386 0.0100 -7TQ CBK CAL SINGLE y 1.386 0.0100 1.386 0.0100 -7TQ CAZ CBK SINGLE n 1.508 0.0100 1.508 0.0100 -7TQ CAH CAJ SINGLE y 1.374 0.0127 1.374 0.0127 -7TQ CBK CAK DOUBLE y 1.386 0.0100 1.386 0.0100 -7TQ CAI CAH DOUBLE y 1.374 0.0127 1.374 0.0127 -7TQ CAK CAI SINGLE y 1.386 0.0100 1.386 0.0100 -7TQ CAA H1 SINGLE n 1.089 0.0100 0.971 0.0157 -7TQ CAA H2 SINGLE n 1.089 0.0100 0.971 0.0157 -7TQ CAA H3 SINGLE n 1.089 0.0100 0.971 0.0157 -7TQ CAS H4 SINGLE n 1.082 0.0130 0.937 0.0102 -7TQ CAU H5 SINGLE n 1.082 0.0130 0.939 0.0200 -7TQ CAR H6 SINGLE n 1.082 0.0130 0.937 0.0102 -7TQ CAT H7 SINGLE n 1.082 0.0130 0.939 0.0200 -7TQ CBB H8 SINGLE n 1.089 0.0100 0.981 0.0172 -7TQ CBB H9 SINGLE n 1.089 0.0100 0.981 0.0172 -7TQ CAY H10 SINGLE n 1.082 0.0130 0.944 0.0123 -7TQ CAM H11 SINGLE n 1.082 0.0130 0.941 0.0168 -7TQ CAV H12 SINGLE n 1.082 0.0130 0.942 0.0186 -7TQ CBC H13 SINGLE n 1.089 0.0100 0.970 0.0100 -7TQ CBC H14 SINGLE n 1.089 0.0100 0.970 0.0100 -7TQ CAW H15 SINGLE n 1.082 0.0130 0.942 0.0176 -7TQ CAX H16 SINGLE n 1.082 0.0130 0.941 0.0173 -7TQ CAB H17 SINGLE n 1.089 0.0100 0.969 0.0162 -7TQ CAB H18 SINGLE n 1.089 0.0100 0.969 0.0162 -7TQ CAB H19 SINGLE n 1.089 0.0100 0.969 0.0162 -7TQ CBD H20 SINGLE n 1.089 0.0100 0.979 0.0121 -7TQ CBD H21 SINGLE n 1.089 0.0100 0.979 0.0121 -7TQ CBS H22 SINGLE n 1.089 0.0100 0.985 0.0149 -7TQ CBA H23 SINGLE n 1.089 0.0100 0.981 0.0150 -7TQ CBA H24 SINGLE n 1.089 0.0100 0.981 0.0150 -7TQ CAO H25 SINGLE n 1.082 0.0130 0.943 0.0173 -7TQ CAQ H26 SINGLE n 1.082 0.0130 0.943 0.0169 -7TQ CAN H27 SINGLE n 1.082 0.0130 0.943 0.0173 -7TQ CAP H28 SINGLE n 1.082 0.0130 0.943 0.0169 -7TQ NBF H29 SINGLE n 1.016 0.0100 0.873 0.0200 -7TQ CAZ H30 SINGLE n 1.089 0.0100 0.980 0.0169 -7TQ CAZ H31 SINGLE n 1.089 0.0100 0.980 0.0169 -7TQ CAK H32 SINGLE n 1.082 0.0130 0.944 0.0174 -7TQ CAI H33 SINGLE n 1.082 0.0130 0.944 0.0175 -7TQ CAH H34 SINGLE n 1.082 0.0130 0.944 0.0161 -7TQ CAJ H35 SINGLE n 1.082 0.0130 0.944 0.0175 -7TQ CAL H36 SINGLE n 1.082 0.0130 0.944 0.0174 +7TQ NBE CAX DOUBLE y 1.314 0.0100 1.314 0.0100 +7TQ CAW NBE SINGLE y 1.377 0.0100 1.377 0.0100 +7TQ CAX NBV SINGLE y 1.353 0.0100 1.353 0.0100 +7TQ CAG NAC TRIPLE n 1.143 0.0104 1.143 0.0104 +7TQ CBQ CAW DOUBLE y 1.380 0.0200 1.380 0.0200 +7TQ CBJ CAG SINGLE n 1.440 0.0100 1.440 0.0100 +7TQ CBJ CAM DOUBLE y 1.389 0.0109 1.389 0.0109 +7TQ CAM CAV SINGLE y 1.378 0.0104 1.378 0.0104 +7TQ NBV CAB SINGLE n 1.456 0.0100 1.456 0.0100 +7TQ CBQ NBV SINGLE y 1.370 0.0111 1.370 0.0111 +7TQ CAY CBJ SINGLE y 1.389 0.0100 1.389 0.0100 +7TQ CAV CBR DOUBLE y 1.395 0.0106 1.395 0.0106 +7TQ CBC CBQ SINGLE n 1.500 0.0113 1.500 0.0113 +7TQ CBO CAY DOUBLE y 1.385 0.0100 1.385 0.0100 +7TQ CBO CBR SINGLE y 1.399 0.0100 1.399 0.0100 +7TQ CBR NBT SINGLE n 1.428 0.0100 1.428 0.0100 +7TQ NBT CBC SINGLE n 1.463 0.0200 1.463 0.0200 +7TQ CBB CBO SINGLE n 1.514 0.0100 1.514 0.0100 +7TQ NBT CBD SINGLE n 1.466 0.0192 1.466 0.0192 +7TQ CBD CBS SINGLE n 1.534 0.0116 1.534 0.0116 +7TQ CAA OBG SINGLE n 1.424 0.0142 1.424 0.0142 +7TQ OBG CBM SINGLE n 1.369 0.0100 1.369 0.0100 +7TQ NBU CBB SINGLE n 1.471 0.0128 1.471 0.0128 +7TQ CBM CAS DOUBLE y 1.385 0.0121 1.385 0.0121 +7TQ CBM CAR SINGLE y 1.385 0.0121 1.385 0.0121 +7TQ CAS CAU SINGLE y 1.379 0.0100 1.379 0.0100 +7TQ CBS CBA SINGLE n 1.538 0.0100 1.538 0.0100 +7TQ CBA CBL SINGLE n 1.511 0.0100 1.511 0.0100 +7TQ NBU CBS SINGLE n 1.482 0.0173 1.482 0.0173 +7TQ CAR CAT DOUBLE y 1.379 0.0100 1.379 0.0100 +7TQ SBW NBU SINGLE n 1.643 0.0200 1.643 0.0200 +7TQ CAU CBP DOUBLE y 1.387 0.0100 1.387 0.0100 +7TQ CBL CAO DOUBLE y 1.390 0.0116 1.390 0.0116 +7TQ CAO CAQ SINGLE y 1.385 0.0100 1.385 0.0100 +7TQ CAT CBP SINGLE y 1.387 0.0100 1.387 0.0100 +7TQ CBP SBW SINGLE n 1.762 0.0148 1.762 0.0148 +7TQ CBL CAN SINGLE y 1.390 0.0116 1.390 0.0116 +7TQ CAQ CBN DOUBLE y 1.385 0.0115 1.385 0.0115 +7TQ SBW OAF DOUBLE n 1.426 0.0100 1.426 0.0100 +7TQ SBW OAE DOUBLE n 1.426 0.0100 1.426 0.0100 +7TQ CAN CAP DOUBLE y 1.385 0.0100 1.385 0.0100 +7TQ CAP CBN SINGLE y 1.385 0.0115 1.385 0.0115 +7TQ CBN OBH SINGLE n 1.403 0.0100 1.403 0.0100 +7TQ OBH CBI SINGLE n 1.374 0.0117 1.374 0.0117 +7TQ CBI NBF SINGLE n 1.327 0.0100 1.327 0.0100 +7TQ NBF CAZ SINGLE n 1.451 0.0100 1.451 0.0100 +7TQ CBI OAD DOUBLE n 1.209 0.0100 1.209 0.0100 +7TQ CAJ CAL DOUBLE y 1.386 0.0131 1.386 0.0131 +7TQ CBK CAL SINGLE y 1.386 0.0102 1.386 0.0102 +7TQ CAZ CBK SINGLE n 1.509 0.0100 1.509 0.0100 +7TQ CAH CAJ SINGLE y 1.375 0.0155 1.375 0.0155 +7TQ CBK CAK DOUBLE y 1.386 0.0102 1.386 0.0102 +7TQ CAI CAH DOUBLE y 1.375 0.0155 1.375 0.0155 +7TQ CAK CAI SINGLE y 1.386 0.0131 1.386 0.0131 +7TQ CAA H1 SINGLE n 1.092 0.0100 0.971 0.0159 +7TQ CAA H2 SINGLE n 1.092 0.0100 0.971 0.0159 +7TQ CAA H3 SINGLE n 1.092 0.0100 0.971 0.0159 +7TQ CAS H4 SINGLE n 1.085 0.0150 0.937 0.0134 +7TQ CAU H5 SINGLE n 1.085 0.0150 0.937 0.0168 +7TQ CAR H6 SINGLE n 1.085 0.0150 0.937 0.0134 +7TQ CAT H7 SINGLE n 1.085 0.0150 0.937 0.0168 +7TQ CBB H8 SINGLE n 1.092 0.0100 0.991 0.0200 +7TQ CBB H9 SINGLE n 1.092 0.0100 0.991 0.0200 +7TQ CAY H10 SINGLE n 1.085 0.0150 0.945 0.0132 +7TQ CAM H11 SINGLE n 1.085 0.0150 0.944 0.0152 +7TQ CAV H12 SINGLE n 1.085 0.0150 0.951 0.0161 +7TQ CBC H13 SINGLE n 1.092 0.0100 0.970 0.0100 +7TQ CBC H14 SINGLE n 1.092 0.0100 0.970 0.0100 +7TQ CAW H15 SINGLE n 1.085 0.0150 0.929 0.0143 +7TQ CAX H16 SINGLE n 1.085 0.0150 0.953 0.0200 +7TQ CAB H17 SINGLE n 1.092 0.0100 0.972 0.0165 +7TQ CAB H18 SINGLE n 1.092 0.0100 0.972 0.0165 +7TQ CAB H19 SINGLE n 1.092 0.0100 0.972 0.0165 +7TQ CBD H20 SINGLE n 1.092 0.0100 0.980 0.0162 +7TQ CBD H21 SINGLE n 1.092 0.0100 0.980 0.0162 +7TQ CBS H22 SINGLE n 1.092 0.0100 0.986 0.0200 +7TQ CBA H23 SINGLE n 1.092 0.0100 0.978 0.0101 +7TQ CBA H24 SINGLE n 1.092 0.0100 0.978 0.0101 +7TQ CAO H25 SINGLE n 1.085 0.0150 0.944 0.0143 +7TQ CAQ H26 SINGLE n 1.085 0.0150 0.942 0.0174 +7TQ CAN H27 SINGLE n 1.085 0.0150 0.944 0.0143 +7TQ CAP H28 SINGLE n 1.085 0.0150 0.942 0.0174 +7TQ NBF H29 SINGLE n 1.013 0.0120 0.871 0.0127 +7TQ CAZ H30 SINGLE n 1.092 0.0100 0.981 0.0141 +7TQ CAZ H31 SINGLE n 1.092 0.0100 0.981 0.0141 +7TQ CAK H32 SINGLE n 1.085 0.0150 0.944 0.0143 +7TQ CAI H33 SINGLE n 1.085 0.0150 0.944 0.0180 +7TQ CAH H34 SINGLE n 1.085 0.0150 0.944 0.0170 +7TQ CAJ H35 SINGLE n 1.085 0.0150 0.944 0.0180 +7TQ CAL H36 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -213,160 +304,161 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7TQ OBG CAA H1 109.428 1.50 -7TQ OBG CAA H2 109.428 1.50 -7TQ OBG CAA H3 109.428 1.50 -7TQ H1 CAA H2 109.509 1.50 -7TQ H1 CAA H3 109.509 1.50 -7TQ H2 CAA H3 109.509 1.50 -7TQ CAA OBG CBM 117.529 1.50 -7TQ OBG CBM CAS 120.080 3.00 -7TQ OBG CBM CAR 120.080 3.00 -7TQ CAS CBM CAR 119.841 1.50 -7TQ CBM CAS CAU 119.912 1.50 -7TQ CBM CAS H4 120.098 1.50 -7TQ CAU CAS H4 119.982 1.50 -7TQ CAS CAU CBP 120.012 1.50 -7TQ CAS CAU H5 119.770 1.50 -7TQ CBP CAU H5 120.218 1.50 -7TQ CBM CAR CAT 119.912 1.50 -7TQ CBM CAR H6 120.098 1.50 -7TQ CAT CAR H6 119.982 1.50 -7TQ CAR CAT CBP 120.012 1.50 -7TQ CAR CAT H7 119.770 1.50 -7TQ CBP CAT H7 120.218 1.50 -7TQ CAU CBP CAT 120.325 1.50 -7TQ CAU CBP SBW 119.838 1.50 -7TQ CAT CBP SBW 119.838 1.50 -7TQ NBU SBW CBP 107.174 1.69 -7TQ NBU SBW OAF 106.979 1.50 -7TQ NBU SBW OAE 106.979 1.50 -7TQ CBP SBW OAF 107.820 1.50 -7TQ CBP SBW OAE 107.820 1.50 -7TQ OAF SBW OAE 119.635 1.50 -7TQ CBB NBU CBS 115.509 2.20 -7TQ CBB NBU SBW 118.124 1.68 -7TQ CBS NBU SBW 118.040 2.28 -7TQ CBO CBB NBU 112.039 1.91 -7TQ CBO CBB H8 109.005 1.50 -7TQ CBO CBB H9 109.005 1.50 -7TQ NBU CBB H8 108.433 1.50 -7TQ NBU CBB H9 108.433 1.50 -7TQ H8 CBB H9 107.859 1.50 -7TQ CAY CBO CBR 118.810 1.50 -7TQ CAY CBO CBB 120.099 1.50 -7TQ CBR CBO CBB 121.091 1.73 -7TQ CBJ CAY CBO 121.217 1.50 -7TQ CBJ CAY H10 119.916 1.50 -7TQ CBO CAY H10 118.867 1.50 -7TQ CAG CBJ CAM 119.985 1.50 -7TQ CAG CBJ CAY 119.522 1.50 -7TQ CAM CBJ CAY 120.489 1.50 -7TQ NAC CAG CBJ 177.968 1.50 -7TQ CBJ CAM CAV 120.226 1.50 -7TQ CBJ CAM H11 120.268 1.50 -7TQ CAV CAM H11 119.506 1.50 -7TQ CAM CAV CBR 120.113 1.50 -7TQ CAM CAV H12 120.270 1.50 -7TQ CBR CAV H12 119.617 1.50 -7TQ CAV CBR CBO 119.144 1.50 -7TQ CAV CBR NBT 121.562 1.50 -7TQ CBO CBR NBT 119.294 1.60 -7TQ CBR NBT CBC 120.510 1.50 -7TQ CBR NBT CBD 122.040 1.50 -7TQ CBC NBT CBD 117.450 1.50 -7TQ CBQ CBC NBT 112.347 2.26 -7TQ CBQ CBC H13 108.975 1.50 -7TQ CBQ CBC H14 108.975 1.50 -7TQ NBT CBC H13 109.085 1.50 -7TQ NBT CBC H14 109.085 1.50 -7TQ H13 CBC H14 107.774 1.50 -7TQ CAW CBQ NBV 107.530 2.05 -7TQ CAW CBQ CBC 129.001 2.99 -7TQ NBV CBQ CBC 123.469 1.50 -7TQ NBE CAW CBQ 110.592 1.50 -7TQ NBE CAW H15 124.195 2.11 -7TQ CBQ CAW H15 125.213 1.50 -7TQ CAX NBE CAW 104.800 1.50 -7TQ NBE CAX NBV 113.063 1.50 -7TQ NBE CAX H16 124.087 1.50 -7TQ NBV CAX H16 122.850 1.68 -7TQ CAX NBV CAB 124.795 3.00 -7TQ CAX NBV CBQ 108.641 1.96 -7TQ CAB NBV CBQ 123.852 2.56 -7TQ NBV CAB H17 109.303 1.50 -7TQ NBV CAB H18 109.303 1.50 -7TQ NBV CAB H19 109.303 1.50 -7TQ H17 CAB H18 109.448 1.52 -7TQ H17 CAB H19 109.448 1.52 -7TQ H18 CAB H19 109.448 1.52 -7TQ NBT CBD CBS 111.308 2.28 -7TQ NBT CBD H20 108.897 1.50 -7TQ NBT CBD H21 108.897 1.50 -7TQ CBS CBD H20 108.744 1.50 -7TQ CBS CBD H21 108.744 1.50 -7TQ H20 CBD H21 107.790 1.50 -7TQ CBD CBS CBA 112.703 1.50 -7TQ CBD CBS NBU 111.170 2.35 -7TQ CBD CBS H22 108.202 1.50 -7TQ CBA CBS NBU 111.170 2.35 -7TQ CBA CBS H22 107.624 1.50 -7TQ NBU CBS H22 106.479 1.50 -7TQ CBS CBA CBL 113.565 1.50 -7TQ CBS CBA H23 108.839 1.50 -7TQ CBS CBA H24 108.839 1.50 -7TQ CBL CBA H23 108.862 1.50 -7TQ CBL CBA H24 108.862 1.50 -7TQ H23 CBA H24 107.782 1.50 -7TQ CBA CBL CAO 121.080 1.50 -7TQ CBA CBL CAN 121.080 1.50 -7TQ CAO CBL CAN 117.841 1.50 -7TQ CBL CAO CAQ 121.479 1.50 -7TQ CBL CAO H25 119.314 1.50 -7TQ CAQ CAO H25 119.207 1.50 -7TQ CAO CAQ CBN 119.690 1.50 -7TQ CAO CAQ H26 120.174 1.50 -7TQ CBN CAQ H26 120.137 1.50 -7TQ CBL CAN CAP 121.479 1.50 -7TQ CBL CAN H27 119.314 1.50 -7TQ CAP CAN H27 119.207 1.50 -7TQ CAN CAP CBN 119.690 1.50 -7TQ CAN CAP H28 120.174 1.50 -7TQ CBN CAP H28 120.137 1.50 -7TQ CAQ CBN CAP 119.823 1.50 -7TQ CAQ CBN OBH 120.089 1.83 -7TQ CAP CBN OBH 120.089 1.83 -7TQ CBN OBH CBI 116.793 1.50 -7TQ OBH CBI NBF 110.184 1.50 -7TQ OBH CBI OAD 123.083 1.50 -7TQ NBF CBI OAD 126.733 1.50 -7TQ CBI NBF CAZ 122.109 2.35 -7TQ CBI NBF H29 119.119 1.50 -7TQ CAZ NBF H29 118.772 1.76 -7TQ NBF CAZ CBK 112.746 1.93 -7TQ NBF CAZ H30 108.477 1.50 -7TQ NBF CAZ H31 108.477 1.50 -7TQ CBK CAZ H30 109.073 1.50 -7TQ CBK CAZ H31 109.073 1.50 -7TQ H30 CAZ H31 107.860 1.50 -7TQ CAL CBK CAZ 120.710 1.50 -7TQ CAL CBK CAK 118.580 1.50 -7TQ CAZ CBK CAK 120.710 1.50 -7TQ CBK CAK CAI 120.442 1.50 -7TQ CBK CAK H32 119.742 1.50 -7TQ CAI CAK H32 119.815 1.50 -7TQ CAH CAI CAK 120.273 1.50 -7TQ CAH CAI H33 119.909 1.50 -7TQ CAK CAI H33 119.818 1.50 -7TQ CAJ CAH CAI 119.997 1.50 -7TQ CAJ CAH H34 119.998 1.50 -7TQ CAI CAH H34 119.998 1.50 -7TQ CAL CAJ CAH 120.273 1.50 -7TQ CAL CAJ H35 119.818 1.50 -7TQ CAH CAJ H35 119.909 1.50 -7TQ CAJ CAL CBK 120.442 1.50 -7TQ CAJ CAL H36 119.815 1.50 -7TQ CBK CAL H36 119.742 1.50 +7TQ OBG CAA H1 109.437 1.50 +7TQ OBG CAA H2 109.437 1.50 +7TQ OBG CAA H3 109.437 1.50 +7TQ H1 CAA H2 109.501 1.55 +7TQ H1 CAA H3 109.501 1.55 +7TQ H2 CAA H3 109.501 1.55 +7TQ CAA OBG CBM 117.513 1.50 +7TQ OBG CBM CAS 120.087 3.00 +7TQ OBG CBM CAR 120.087 3.00 +7TQ CAS CBM CAR 119.826 1.50 +7TQ CBM CAS CAU 119.864 1.50 +7TQ CBM CAS H4 120.107 1.50 +7TQ CAU CAS H4 120.029 1.50 +7TQ CAS CAU CBP 120.036 1.50 +7TQ CAS CAU H5 119.780 1.50 +7TQ CBP CAU H5 120.185 1.50 +7TQ CBM CAR CAT 119.864 1.50 +7TQ CBM CAR H6 120.107 1.50 +7TQ CAT CAR H6 120.029 1.50 +7TQ CAR CAT CBP 120.036 1.50 +7TQ CAR CAT H7 119.780 1.50 +7TQ CBP CAT H7 120.185 1.50 +7TQ CAU CBP CAT 120.375 1.50 +7TQ CAU CBP SBW 119.813 1.50 +7TQ CAT CBP SBW 119.813 1.50 +7TQ NBU SBW CBP 106.736 3.00 +7TQ NBU SBW OAF 107.263 1.72 +7TQ NBU SBW OAE 107.263 1.72 +7TQ CBP SBW OAF 107.851 1.50 +7TQ CBP SBW OAE 107.851 1.50 +7TQ OAF SBW OAE 119.811 1.50 +7TQ CBB NBU CBS 115.201 3.00 +7TQ CBB NBU SBW 118.832 3.00 +7TQ CBS NBU SBW 117.534 3.00 +7TQ CBO CBB NBU 112.404 3.00 +7TQ CBO CBB H8 109.011 1.50 +7TQ CBO CBB H9 109.011 1.50 +7TQ NBU CBB H8 108.169 1.50 +7TQ NBU CBB H9 108.169 1.50 +7TQ H8 CBB H9 107.793 1.50 +7TQ CAY CBO CBR 118.805 1.50 +7TQ CAY CBO CBB 120.062 2.06 +7TQ CBR CBO CBB 121.133 3.00 +7TQ CBJ CAY CBO 121.032 1.50 +7TQ CBJ CAY H10 120.109 1.50 +7TQ CBO CAY H10 118.858 1.50 +7TQ CAG CBJ CAM 119.973 1.50 +7TQ CAG CBJ CAY 119.496 1.50 +7TQ CAM CBJ CAY 120.531 1.50 +7TQ NAC CAG CBJ 180.000 3.00 +7TQ CBJ CAM CAV 120.511 1.50 +7TQ CBJ CAM H11 120.105 1.50 +7TQ CAV CAM H11 119.384 1.50 +7TQ CAM CAV CBR 120.119 1.50 +7TQ CAM CAV H12 120.223 1.50 +7TQ CBR CAV H12 119.658 1.50 +7TQ CAV CBR CBO 119.001 1.50 +7TQ CAV CBR NBT 120.652 1.50 +7TQ CBO CBR NBT 120.346 3.00 +7TQ CBR NBT CBC 120.862 1.86 +7TQ CBR NBT CBD 122.485 1.71 +7TQ CBC NBT CBD 116.653 3.00 +7TQ CBQ CBC NBT 112.034 3.00 +7TQ CBQ CBC H13 109.019 1.50 +7TQ CBQ CBC H14 109.019 1.50 +7TQ NBT CBC H13 108.988 1.50 +7TQ NBT CBC H14 108.988 1.50 +7TQ H13 CBC H14 107.857 1.50 +7TQ CAW CBQ NBV 105.808 1.50 +7TQ CAW CBQ CBC 129.952 3.00 +7TQ NBV CBQ CBC 124.240 1.50 +7TQ NBE CAW CBQ 109.861 2.34 +7TQ NBE CAW H15 124.950 3.00 +7TQ CBQ CAW H15 125.190 1.50 +7TQ CAX NBE CAW 104.663 1.50 +7TQ NBE CAX NBV 112.345 1.50 +7TQ NBE CAX H16 124.440 2.31 +7TQ NBV CAX H16 123.215 1.50 +7TQ CAX NBV CAB 126.152 2.62 +7TQ CAX NBV CBQ 107.323 1.50 +7TQ CAB NBV CBQ 126.525 1.50 +7TQ NBV CAB H17 109.456 1.50 +7TQ NBV CAB H18 109.456 1.50 +7TQ NBV CAB H19 109.456 1.50 +7TQ H17 CAB H18 109.457 2.81 +7TQ H17 CAB H19 109.457 2.81 +7TQ H18 CAB H19 109.457 2.81 +7TQ NBT CBD CBS 112.897 2.30 +7TQ NBT CBD H20 108.965 1.50 +7TQ NBT CBD H21 108.965 1.50 +7TQ CBS CBD H20 108.934 3.00 +7TQ CBS CBD H21 108.934 3.00 +7TQ H20 CBD H21 108.384 1.50 +7TQ CBD CBS CBA 111.637 3.00 +7TQ CBD CBS NBU 111.197 3.00 +7TQ CBD CBS H22 109.062 3.00 +7TQ CBA CBS NBU 111.197 3.00 +7TQ CBA CBS H22 107.871 1.50 +7TQ NBU CBS H22 106.394 2.33 +7TQ CBS CBA CBL 113.831 2.16 +7TQ CBS CBA H23 108.760 1.50 +7TQ CBS CBA H24 108.760 1.50 +7TQ CBL CBA H23 108.859 1.50 +7TQ CBL CBA H24 108.859 1.50 +7TQ H23 CBA H24 107.843 2.16 +7TQ CBA CBL CAO 121.058 1.50 +7TQ CBA CBL CAN 121.058 1.50 +7TQ CAO CBL CAN 117.884 1.50 +7TQ CBL CAO CAQ 121.473 1.50 +7TQ CBL CAO H25 119.324 1.50 +7TQ CAQ CAO H25 119.203 1.50 +7TQ CAO CAQ CBN 119.677 1.50 +7TQ CAO CAQ H26 120.186 1.50 +7TQ CBN CAQ H26 120.138 1.50 +7TQ CBL CAN CAP 121.473 1.50 +7TQ CBL CAN H27 119.324 1.50 +7TQ CAP CAN H27 119.203 1.50 +7TQ CAN CAP CBN 119.677 1.50 +7TQ CAN CAP H28 120.186 1.50 +7TQ CBN CAP H28 120.138 1.50 +7TQ CAQ CBN CAP 119.817 1.50 +7TQ CAQ CBN OBH 120.091 3.00 +7TQ CAP CBN OBH 120.091 3.00 +7TQ CBN OBH CBI 116.793 1.93 +7TQ OBH CBI NBF 110.243 1.50 +7TQ OBH CBI OAD 123.207 1.50 +7TQ NBF CBI OAD 126.550 1.50 +7TQ CBI NBF CAZ 121.901 3.00 +7TQ CBI NBF H29 118.850 3.00 +7TQ CAZ NBF H29 119.249 1.50 +7TQ NBF CAZ CBK 114.973 1.50 +7TQ NBF CAZ H30 108.498 1.50 +7TQ NBF CAZ H31 108.498 1.50 +7TQ CBK CAZ H30 109.042 1.50 +7TQ CBK CAZ H31 109.042 1.50 +7TQ H30 CAZ H31 107.905 1.50 +7TQ CAL CBK CAZ 120.716 1.67 +7TQ CAL CBK CAK 118.568 1.50 +7TQ CAZ CBK CAK 120.716 1.67 +7TQ CBK CAK CAI 120.461 1.50 +7TQ CBK CAK H32 119.732 1.50 +7TQ CAI CAK H32 119.807 1.50 +7TQ CAH CAI CAK 120.272 1.50 +7TQ CAH CAI H33 119.919 1.50 +7TQ CAK CAI H33 119.809 1.50 +7TQ CAJ CAH CAI 119.965 1.50 +7TQ CAJ CAH H34 120.018 1.50 +7TQ CAI CAH H34 120.018 1.50 +7TQ CAL CAJ CAH 120.272 1.50 +7TQ CAL CAJ H35 119.809 1.50 +7TQ CAH CAJ H35 119.919 1.50 +7TQ CAJ CAL CBK 120.461 1.50 +7TQ CAJ CAL H36 119.807 1.50 +7TQ CBK CAL H36 119.732 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -377,56 +469,56 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7TQ sp3_sp3_11 H1 CAA OBG CBM -60.000 10.0 3 -7TQ sp3_sp3_14 CBO CBB NBU CBS 180.000 10.0 3 -7TQ sp3_sp3_29 CBD CBS NBU CBB 180.000 10.0 3 -7TQ sp2_sp3_20 CAY CBO CBB NBU -90.000 10.0 6 -7TQ const_22 CBJ CAY CBO CBB 180.000 10.0 2 -7TQ const_100 CBB CBO CBR NBT 0.000 10.0 2 -7TQ const_26 CBO CAY CBJ CAG 180.000 10.0 2 -7TQ other_tor_1 NAC CAG CBJ CAM 90.000 10.0 1 -7TQ const_30 CAV CAM CBJ CAG 180.000 10.0 2 -7TQ const_33 CBJ CAM CAV CBR 0.000 10.0 2 -7TQ const_38 CAM CAV CBR NBT 180.000 10.0 2 -7TQ sp2_sp2_5 CAS CBM OBG CAA 180.000 5.0 2 -7TQ sp2_sp2_1 CAV CBR NBT CBC 180.000 5.0 2 -7TQ sp2_sp3_17 CBD NBT CBC CBQ -60.000 10.0 6 -7TQ sp2_sp3_29 CBC NBT CBD CBS -60.000 10.0 6 -7TQ sp2_sp3_8 CAW CBQ CBC NBT -90.000 10.0 6 -7TQ const_82 NBE CAW CBQ CBC 180.000 10.0 2 -7TQ const_96 CBC CBQ NBV CAB 0.000 10.0 2 -7TQ const_85 CBQ CAW NBE CAX 0.000 10.0 2 -7TQ const_87 NBV CAX NBE CAW 0.000 10.0 2 -7TQ const_90 NBE CAX NBV CAB 180.000 10.0 2 -7TQ sp2_sp3_1 CAX NBV CAB H17 150.000 10.0 6 -7TQ sp3_sp3_1 NBT CBD CBS CBA 180.000 10.0 3 -7TQ const_62 CAU CAS CBM OBG 180.000 10.0 2 -7TQ const_102 CAT CAR CBM OBG 180.000 10.0 2 -7TQ sp3_sp3_20 CBL CBA CBS CBD 180.000 10.0 3 -7TQ sp2_sp3_32 CAO CBL CBA CBS -90.000 10.0 6 -7TQ const_42 CAQ CAO CBL CBA 180.000 10.0 2 -7TQ const_106 CAP CAN CBL CBA 180.000 10.0 2 -7TQ const_45 CBL CAO CAQ CBN 0.000 10.0 2 -7TQ const_50 CAO CAQ CBN OBH 180.000 10.0 2 -7TQ const_57 CBL CAN CAP CBN 0.000 10.0 2 -7TQ const_54 CAN CAP CBN OBH 180.000 10.0 2 -7TQ sp2_sp2_7 CAQ CBN OBH CBI 180.000 5.0 2 -7TQ sp2_sp2_9 NBF CBI OBH CBN 180.000 5.0 2 -7TQ sp2_sp2_11 OBH CBI NBF CAZ 180.000 5.0 2 -7TQ const_65 CBM CAS CAU CBP 0.000 10.0 2 -7TQ sp2_sp3_44 CBI NBF CAZ CBK 120.000 10.0 6 -7TQ sp2_sp3_50 CAL CBK CAZ NBF -90.000 10.0 6 -7TQ const_110 CAI CAK CBK CAZ 180.000 10.0 2 -7TQ const_sp2_sp2_2 CAJ CAL CBK CAZ 180.000 5.0 2 -7TQ const_17 CAH CAI CAK CBK 0.000 10.0 2 -7TQ const_13 CAJ CAH CAI CAK 0.000 10.0 2 -7TQ const_sp2_sp2_9 CAI CAH CAJ CAL 0.000 5.0 2 -7TQ const_sp2_sp2_5 CAH CAJ CAL CBK 0.000 5.0 2 -7TQ const_70 CAS CAU CBP SBW 180.000 10.0 2 -7TQ const_77 CBM CAR CAT CBP 0.000 10.0 2 -7TQ const_74 CAR CAT CBP SBW 180.000 10.0 2 -7TQ sp2_sp3_39 CAU CBP SBW NBU 30.000 10.0 6 -7TQ sp3_sp3_36 CBB NBU SBW OAF -60.000 10.0 3 +7TQ sp2_sp3_1 H1 CAA OBG CBM -60.000 20.0 3 +7TQ sp3_sp3_1 CBO CBB NBU CBS 180.000 10.0 3 +7TQ sp3_sp3_2 CBD CBS NBU CBB -60.000 10.0 3 +7TQ sp2_sp3_2 CAY CBO CBB NBU -90.000 20.0 6 +7TQ const_0 CBJ CAY CBO CBB 180.000 0.0 1 +7TQ const_1 CBB CBO CBR NBT 0.000 0.0 1 +7TQ const_2 CBO CAY CBJ CAG 180.000 0.0 1 +7TQ const_3 CAV CAM CBJ CAG 180.000 0.0 1 +7TQ const_4 CBJ CAM CAV CBR 0.000 0.0 1 +7TQ const_5 CAM CAV CBR NBT 180.000 0.0 1 +7TQ sp2_sp2_1 CAS CBM OBG CAA 180.000 5.0 2 +7TQ sp2_sp2_2 CAV CBR NBT CBC 180.000 5.0 2 +7TQ sp2_sp3_3 CBD NBT CBC CBQ -60.000 20.0 6 +7TQ sp2_sp3_4 CBC NBT CBD CBS -60.000 20.0 6 +7TQ sp2_sp3_5 CAW CBQ CBC NBT -90.000 20.0 6 +7TQ const_6 NBE CAW CBQ CBC 180.000 0.0 1 +7TQ const_7 CBC CBQ NBV CAB 0.000 0.0 1 +7TQ const_8 CBQ CAW NBE CAX 0.000 0.0 1 +7TQ const_9 NBV CAX NBE CAW 0.000 0.0 1 +7TQ const_10 NBE CAX NBV CAB 180.000 0.0 1 +7TQ sp2_sp3_6 CAX NBV CAB H17 150.000 20.0 6 +7TQ sp3_sp3_3 NBT CBD CBS CBA 180.000 10.0 3 +7TQ const_11 CAU CAS CBM OBG 180.000 0.0 1 +7TQ const_12 CAT CAR CBM OBG 180.000 0.0 1 +7TQ sp3_sp3_4 CBL CBA CBS CBD 180.000 10.0 3 +7TQ sp2_sp3_7 CAO CBL CBA CBS -90.000 20.0 6 +7TQ const_13 CAQ CAO CBL CBA 180.000 0.0 1 +7TQ const_14 CAP CAN CBL CBA 180.000 0.0 1 +7TQ const_15 CBL CAO CAQ CBN 0.000 0.0 1 +7TQ const_16 CAO CAQ CBN OBH 180.000 0.0 1 +7TQ const_17 CBL CAN CAP CBN 0.000 0.0 1 +7TQ const_18 CAN CAP CBN OBH 180.000 0.0 1 +7TQ sp2_sp2_3 CAQ CBN OBH CBI 180.000 5.0 2 +7TQ sp2_sp2_4 NBF CBI OBH CBN 180.000 5.0 2 +7TQ sp2_sp2_5 OBH CBI NBF CAZ 180.000 5.0 2 +7TQ const_19 CBM CAS CAU CBP 0.000 0.0 1 +7TQ sp2_sp3_8 CBI NBF CAZ CBK 120.000 20.0 6 +7TQ sp2_sp3_9 CAL CBK CAZ NBF -90.000 20.0 6 +7TQ const_20 CAI CAK CBK CAZ 180.000 0.0 1 +7TQ const_21 CAJ CAL CBK CAZ 180.000 0.0 1 +7TQ const_22 CAH CAI CAK CBK 0.000 0.0 1 +7TQ const_23 CAJ CAH CAI CAK 0.000 0.0 1 +7TQ const_24 CAI CAH CAJ CAL 0.000 0.0 1 +7TQ const_25 CAH CAJ CAL CBK 0.000 0.0 1 +7TQ const_26 CAS CAU CBP SBW 180.000 0.0 1 +7TQ const_27 CBM CAR CAT CBP 0.000 0.0 1 +7TQ const_28 CAR CAT CBP SBW 180.000 0.0 1 +7TQ sp2_sp3_10 CAU CBP SBW NBU 30.000 20.0 6 +7TQ sp3_sp3_5 CBB NBU SBW OAF -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -435,102 +527,140 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -7TQ chir_1 SBW OAF OAE NBU both -7TQ chir_2 NBU SBW CBS CBB negative -7TQ chir_3 CBS NBU CBD CBA negative +7TQ chir_1 CBS NBU CBD CBA negative +7TQ chir_2 SBW OAF OAE NBU both +7TQ chir_3 NBU SBW CBS CBB both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -7TQ plan-1 CAG 0.020 -7TQ plan-1 CAM 0.020 -7TQ plan-1 CAV 0.020 -7TQ plan-1 CAY 0.020 -7TQ plan-1 CBB 0.020 -7TQ plan-1 CBJ 0.020 -7TQ plan-1 CBO 0.020 -7TQ plan-1 CBR 0.020 -7TQ plan-1 H10 0.020 -7TQ plan-1 H11 0.020 -7TQ plan-1 H12 0.020 -7TQ plan-1 NBT 0.020 -7TQ plan-2 CAB 0.020 -7TQ plan-2 CAW 0.020 -7TQ plan-2 CAX 0.020 -7TQ plan-2 CBC 0.020 -7TQ plan-2 CBQ 0.020 -7TQ plan-2 H15 0.020 -7TQ plan-2 H16 0.020 -7TQ plan-2 NBE 0.020 -7TQ plan-2 NBV 0.020 -7TQ plan-3 CAR 0.020 -7TQ plan-3 CAS 0.020 -7TQ plan-3 CAT 0.020 -7TQ plan-3 CAU 0.020 -7TQ plan-3 CBM 0.020 -7TQ plan-3 CBP 0.020 -7TQ plan-3 H4 0.020 -7TQ plan-3 H5 0.020 -7TQ plan-3 H6 0.020 -7TQ plan-3 H7 0.020 -7TQ plan-3 OBG 0.020 -7TQ plan-3 SBW 0.020 -7TQ plan-4 CAN 0.020 -7TQ plan-4 CAO 0.020 -7TQ plan-4 CAP 0.020 -7TQ plan-4 CAQ 0.020 -7TQ plan-4 CBA 0.020 -7TQ plan-4 CBL 0.020 -7TQ plan-4 CBN 0.020 -7TQ plan-4 H25 0.020 -7TQ plan-4 H26 0.020 -7TQ plan-4 H27 0.020 -7TQ plan-4 H28 0.020 -7TQ plan-4 OBH 0.020 -7TQ plan-5 CAH 0.020 -7TQ plan-5 CAI 0.020 -7TQ plan-5 CAJ 0.020 -7TQ plan-5 CAK 0.020 -7TQ plan-5 CAL 0.020 -7TQ plan-5 CAZ 0.020 -7TQ plan-5 CBK 0.020 -7TQ plan-5 H32 0.020 -7TQ plan-5 H33 0.020 -7TQ plan-5 H34 0.020 -7TQ plan-5 H35 0.020 -7TQ plan-5 H36 0.020 -7TQ plan-6 CBC 0.020 -7TQ plan-6 CBD 0.020 -7TQ plan-6 CBR 0.020 -7TQ plan-6 NBT 0.020 -7TQ plan-7 CBI 0.020 -7TQ plan-7 NBF 0.020 -7TQ plan-7 OAD 0.020 -7TQ plan-7 OBH 0.020 -7TQ plan-8 CAZ 0.020 -7TQ plan-8 CBI 0.020 -7TQ plan-8 H29 0.020 -7TQ plan-8 NBF 0.020 +7TQ plan-1 CAG 0.020 +7TQ plan-1 CAM 0.020 +7TQ plan-1 CAV 0.020 +7TQ plan-1 CAY 0.020 +7TQ plan-1 CBB 0.020 +7TQ plan-1 CBJ 0.020 +7TQ plan-1 CBO 0.020 +7TQ plan-1 CBR 0.020 +7TQ plan-1 H10 0.020 +7TQ plan-1 H11 0.020 +7TQ plan-1 H12 0.020 +7TQ plan-1 NBT 0.020 +7TQ plan-2 CAB 0.020 +7TQ plan-2 CAW 0.020 +7TQ plan-2 CAX 0.020 +7TQ plan-2 CBC 0.020 +7TQ plan-2 CBQ 0.020 +7TQ plan-2 H15 0.020 +7TQ plan-2 H16 0.020 +7TQ plan-2 NBE 0.020 +7TQ plan-2 NBV 0.020 +7TQ plan-3 CAR 0.020 +7TQ plan-3 CAS 0.020 +7TQ plan-3 CAT 0.020 +7TQ plan-3 CAU 0.020 +7TQ plan-3 CBM 0.020 +7TQ plan-3 CBP 0.020 +7TQ plan-3 H4 0.020 +7TQ plan-3 H5 0.020 +7TQ plan-3 H6 0.020 +7TQ plan-3 H7 0.020 +7TQ plan-3 OBG 0.020 +7TQ plan-3 SBW 0.020 +7TQ plan-4 CAN 0.020 +7TQ plan-4 CAO 0.020 +7TQ plan-4 CAP 0.020 +7TQ plan-4 CAQ 0.020 +7TQ plan-4 CBA 0.020 +7TQ plan-4 CBL 0.020 +7TQ plan-4 CBN 0.020 +7TQ plan-4 H25 0.020 +7TQ plan-4 H26 0.020 +7TQ plan-4 H27 0.020 +7TQ plan-4 H28 0.020 +7TQ plan-4 OBH 0.020 +7TQ plan-5 CAH 0.020 +7TQ plan-5 CAI 0.020 +7TQ plan-5 CAJ 0.020 +7TQ plan-5 CAK 0.020 +7TQ plan-5 CAL 0.020 +7TQ plan-5 CAZ 0.020 +7TQ plan-5 CBK 0.020 +7TQ plan-5 H32 0.020 +7TQ plan-5 H33 0.020 +7TQ plan-5 H34 0.020 +7TQ plan-5 H35 0.020 +7TQ plan-5 H36 0.020 +7TQ plan-6 CBC 0.020 +7TQ plan-6 CBD 0.020 +7TQ plan-6 CBR 0.020 +7TQ plan-6 NBT 0.020 +7TQ plan-7 CBI 0.020 +7TQ plan-7 NBF 0.020 +7TQ plan-7 OAD 0.020 +7TQ plan-7 OBH 0.020 +7TQ plan-8 CAZ 0.020 +7TQ plan-8 CBI 0.020 +7TQ plan-8 H29 0.020 +7TQ plan-8 NBF 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7TQ ring-1 CBO YES +7TQ ring-1 CAY YES +7TQ ring-1 CBJ YES +7TQ ring-1 CAM YES +7TQ ring-1 CAV YES +7TQ ring-1 CBR YES +7TQ ring-2 CBQ YES +7TQ ring-2 CAW YES +7TQ ring-2 NBE YES +7TQ ring-2 CAX YES +7TQ ring-2 NBV YES +7TQ ring-3 CBM YES +7TQ ring-3 CAS YES +7TQ ring-3 CAU YES +7TQ ring-3 CAR YES +7TQ ring-3 CAT YES +7TQ ring-3 CBP YES +7TQ ring-4 CBL YES +7TQ ring-4 CAO YES +7TQ ring-4 CAQ YES +7TQ ring-4 CAN YES +7TQ ring-4 CAP YES +7TQ ring-4 CBN YES +7TQ ring-5 CBK YES +7TQ ring-5 CAK YES +7TQ ring-5 CAI YES +7TQ ring-5 CAH YES +7TQ ring-5 CAJ YES +7TQ ring-5 CAL YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -7TQ SMILES ACDLabs 12.01 O=C(Oc1ccc(cc1)CC2N(Cc4cc(C#N)ccc4N(C2)Cc3cncn3C)S(=O)(=O)c5ccc(OC)cc5)NCc6ccccc6 -7TQ InChI InChI 1.03 InChI=1S/C37H36N6O5S/c1-41-26-39-22-32(41)25-42-24-31(19-27-8-11-34(12-9-27)48-37(44)40-21-28-6-4-3-5-7-28)43(23-30-18-29(20-38)10-17-36(30)42)49(45,46)35-15-13-33(47-2)14-16-35/h3-18,22,26,31H,19,21,23-25H2,1-2H3,(H,40,44)/t31-/m1/s1 -7TQ InChIKey InChI 1.03 ISPKWTLKQCPKQN-WJOKGBTCSA-N -7TQ SMILES_CANONICAL CACTVS 3.370 COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[C@H]2Cc4ccc(OC(=O)NCc5ccccc5)cc4)Cc6cncn6C)C#N -7TQ SMILES CACTVS 3.370 COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[CH]2Cc4ccc(OC(=O)NCc5ccccc5)cc4)Cc6cncn6C)C#N -7TQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 Cn1cncc1CN2C[C@H](N(Cc3c2ccc(c3)C#N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccc(cc5)OC(=O)NCc6ccccc6 -7TQ SMILES "OpenEye OEToolkits" 1.7.6 Cn1cncc1CN2CC(N(Cc3c2ccc(c3)C#N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccc(cc5)OC(=O)NCc6ccccc6 +7TQ SMILES ACDLabs 12.01 "O=C(Oc1ccc(cc1)CC2N(Cc4cc(C#N)ccc4N(C2)Cc3cncn3C)S(=O)(=O)c5ccc(OC)cc5)NCc6ccccc6" +7TQ InChI InChI 1.03 "InChI=1S/C37H36N6O5S/c1-41-26-39-22-32(41)25-42-24-31(19-27-8-11-34(12-9-27)48-37(44)40-21-28-6-4-3-5-7-28)43(23-30-18-29(20-38)10-17-36(30)42)49(45,46)35-15-13-33(47-2)14-16-35/h3-18,22,26,31H,19,21,23-25H2,1-2H3,(H,40,44)/t31-/m1/s1" +7TQ InChIKey InChI 1.03 ISPKWTLKQCPKQN-WJOKGBTCSA-N +7TQ SMILES_CANONICAL CACTVS 3.370 "COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[C@H]2Cc4ccc(OC(=O)NCc5ccccc5)cc4)Cc6cncn6C)C#N" +7TQ SMILES CACTVS 3.370 "COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[CH]2Cc4ccc(OC(=O)NCc5ccccc5)cc4)Cc6cncn6C)C#N" +7TQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cn1cncc1CN2C[C@H](N(Cc3c2ccc(c3)C#N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccc(cc5)OC(=O)NCc6ccccc6" +7TQ SMILES "OpenEye OEToolkits" 1.7.6 "Cn1cncc1CN2CC(N(Cc3c2ccc(c3)C#N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccc(cc5)OC(=O)NCc6ccccc6" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7TQ acedrg 243 "dictionary generator" -7TQ acedrg_database 11 "data source" -7TQ rdkit 2017.03.2 "Chemoinformatics tool" -7TQ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7TQ acedrg 326 "dictionary generator" +7TQ acedrg_database 12 "data source" +7TQ rdkit 2023.03.3 "Chemoinformatics tool" +7TQ servalcat 0.4.120 'optimization tool' diff --git a/7/7TR.cif b/7/7TR.cif index 0fa988344..95777aa0c 100644 --- a/7/7TR.cif +++ b/7/7TR.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,201 +7,292 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -7TR 7TR "4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl diethylcarbamate" NON-POLYMER 84 46 . -# +7TR 7TR "4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl diethylcarbamate" NON-POLYMER 84 46 . + data_comp_7TR -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7TR CAA C CH3 0 -76.781 -26.327 2.017 -7TR CAW C CH2 0 -76.614 -26.113 3.502 -7TR NBP N N 0 -76.736 -24.698 3.892 -7TR CAX C CH2 0 -78.042 -24.234 4.389 -7TR CAB C CH3 0 -78.766 -23.359 3.395 -7TR CBF C C 0 -75.735 -23.802 3.783 -7TR OAF O O 0 -75.754 -22.662 4.205 -7TR OBE O O2 0 -74.636 -24.329 3.128 -7TR CBJ C CR6 0 -73.483 -23.535 3.001 -7TR CAN C CR16 0 -72.375 -23.789 3.794 -7TR CAL C CR16 0 -71.236 -23.006 3.659 -7TR CAM C CR16 0 -73.442 -22.505 2.072 -7TR CAK C CR16 0 -72.296 -21.730 1.954 -7TR CBH C CR6 0 -71.177 -21.963 2.743 -7TR CAY C CH2 0 -69.931 -21.116 2.600 -7TR CBO C CH1 0 -69.863 -19.892 3.530 -7TR CBB C CH2 0 -69.684 -20.275 5.008 -7TR NBQ N N 0 -69.648 -19.062 5.828 -7TR CBA C CH2 0 -68.326 -18.493 6.064 -7TR CBM C CR5 0 -67.603 -19.147 7.200 -7TR CAT C CR15 0 -68.053 -19.974 8.185 -7TR NBC N NRD5 0 -67.021 -20.340 9.029 -7TR CAU C CR15 0 -65.953 -19.737 8.553 -7TR NBS N NT 0 -66.227 -18.994 7.443 -7TR CAD C CH3 0 -65.296 -18.193 6.652 -7TR CBN C CR6 0 -70.806 -18.456 6.338 -7TR CAS C CR16 0 -70.787 -17.840 7.613 -7TR CAJ C CR16 0 -71.912 -17.228 8.125 -7TR CBG C CR6 0 -73.087 -17.214 7.389 -7TR CAI C CSP 0 -74.262 -16.585 7.915 -7TR NAE N NSP 0 -75.149 -15.992 8.349 -7TR CAV C CR16 0 -73.124 -17.814 6.137 -7TR CBK C CR6 0 -72.003 -18.423 5.584 -7TR CAZ C CH2 0 -72.156 -19.068 4.223 -7TR NBR N NT 0 -70.995 -18.953 3.313 -7TR SBT S S3 0 -70.725 -17.543 2.519 -7TR OAG O O 0 -70.084 -17.892 1.288 -7TR OAH O O 0 -71.958 -16.818 2.466 -7TR CBL C CR6 0 -69.586 -16.576 3.460 -7TR CAQ C CR16 0 -70.054 -15.717 4.448 -7TR CAO C CR16 0 -69.163 -14.954 5.182 -7TR CBI C CR6 0 -67.799 -15.036 4.927 -7TR OBD O O2 0 -66.919 -14.281 5.657 -7TR CAC C CH3 0 -66.268 -13.198 5.000 -7TR CAP C CR16 0 -67.331 -15.892 3.937 -7TR CAR C CR16 0 -68.222 -16.654 3.201 -7TR H1 H H 0 -77.039 -27.248 1.849 -7TR H2 H H 0 -75.942 -26.138 1.566 -7TR H3 H H 0 -77.470 -25.732 1.680 -7TR H4 H H 0 -75.737 -26.454 3.779 -7TR H5 H H 0 -77.291 -26.642 3.974 -7TR H6 H H 0 -77.910 -23.730 5.222 -7TR H7 H H 0 -78.608 -25.006 4.601 -7TR H8 H H 0 -79.702 -23.289 3.645 -7TR H9 H H 0 -78.698 -23.751 2.508 -7TR H10 H H 0 -78.367 -22.475 3.388 -7TR H11 H H 0 -72.395 -24.490 4.425 -7TR H12 H H 0 -70.489 -23.183 4.206 -7TR H13 H H 0 -74.192 -22.328 1.529 -7TR H14 H H 0 -72.278 -21.029 1.323 -7TR H15 H H 0 -69.871 -20.805 1.672 -7TR H16 H H 0 -69.149 -21.681 2.772 -7TR H17 H H 0 -69.052 -19.399 3.269 -7TR H18 H H 0 -70.415 -20.854 5.302 -7TR H19 H H 0 -68.844 -20.768 5.112 -7TR H20 H H 0 -68.408 -17.544 6.245 -7TR H21 H H 0 -67.793 -18.592 5.259 -7TR H22 H H 0 -68.944 -20.262 8.287 -7TR H23 H H 0 -65.093 -19.804 8.929 -7TR H24 H H 0 -64.478 -18.061 7.155 -7TR H25 H H 0 -65.697 -17.334 6.455 -7TR H26 H H 0 -65.097 -18.656 5.824 -7TR H27 H H 0 -69.994 -17.842 8.117 -7TR H28 H H 0 -71.877 -16.824 8.974 -7TR H29 H H 0 -73.927 -17.803 5.641 -7TR H30 H H 0 -72.933 -18.677 3.773 -7TR H31 H H 0 -72.356 -20.017 4.352 -7TR H32 H H 0 -70.973 -15.656 4.626 -7TR H33 H H 0 -69.481 -14.379 5.851 -7TR H34 H H 0 -66.934 -12.597 4.627 -7TR H35 H H 0 -65.706 -13.543 4.286 -7TR H36 H H 0 -65.719 -12.716 5.639 -7TR H37 H H 0 -66.413 -15.951 3.764 -7TR H38 H H 0 -67.898 -17.230 2.536 +7TR CAA CAA C CH3 0 -76.194 -27.164 2.837 +7TR CAW CAW C CH2 0 -76.440 -26.359 4.102 +7TR NBP NBP N NH0 0 -77.017 -25.011 3.850 +7TR CAX CAX C CH2 0 -78.482 -24.839 4.035 +7TR CAB CAB C CH3 0 -79.288 -24.926 2.748 +7TR CBF CBF C C 0 -76.282 -23.929 3.503 +7TR OAF OAF O O 0 -76.720 -22.851 3.169 +7TR OBE OBE O O 0 -74.918 -24.163 3.601 +7TR CBJ CBJ C CR6 0 -73.814 -23.365 3.245 +7TR CAN CAN C CR16 0 -72.621 -23.721 3.854 +7TR CAL CAL C CR16 0 -71.469 -22.995 3.600 +7TR CAM CAM C CR16 0 -73.846 -22.249 2.419 +7TR CAK CAK C CR16 0 -72.684 -21.542 2.165 +7TR CBH CBH C CR6 0 -71.476 -21.885 2.762 +7TR CAY CAY C CH2 0 -70.214 -21.092 2.490 +7TR CBO CBO C CH1 0 -69.955 -19.870 3.400 +7TR CBB CBB C CH2 0 -69.602 -20.219 4.860 +7TR NBQ NBQ N NH0 0 -69.375 -19.012 5.725 +7TR CBA CBA C CH2 0 -67.911 -18.695 5.955 +7TR CBM CBM C CR5 0 -67.346 -19.328 7.201 +7TR CAT CAT C CR15 0 -67.543 -20.604 7.698 +7TR NBC NBC N N20 0 -66.841 -20.776 8.870 +7TR CAU CAU C CR15 0 -66.235 -19.628 9.071 +7TR NBS NBS N NH0 0 -66.502 -18.721 8.102 +7TR CAD CAD C CH3 0 -65.969 -17.364 8.064 +7TR CBN CBN C CR6 0 -70.436 -18.164 6.226 +7TR CAS CAS C CR16 0 -70.254 -17.476 7.441 +7TR CAJ CAJ C CR16 0 -71.235 -16.674 7.977 +7TR CBG CBG C CR6 0 -72.453 -16.551 7.339 +7TR CAI CAI C CSP 0 -73.488 -15.719 7.894 +7TR NAE NAE N NSP 0 -74.310 -15.056 8.334 +7TR CAV CAV C CR16 0 -72.673 -17.238 6.158 +7TR CBK CBK C CR6 0 -71.700 -18.057 5.600 +7TR CAZ CAZ C CH2 0 -72.094 -18.727 4.294 +7TR NBR NBR N N30 0 -71.026 -18.808 3.267 +7TR SBT SBT S S3 0 -70.742 -17.495 2.259 +7TR OAG OAG O O 0 -70.141 -17.989 1.063 +7TR OAH OAH O O 0 -71.941 -16.730 2.141 +7TR CBL CBL C CR6 0 -69.546 -16.484 3.090 +7TR CAQ CAQ C CR16 0 -69.958 -15.505 3.983 +7TR CAO CAO C CR16 0 -69.027 -14.723 4.633 +7TR CBI CBI C CR6 0 -67.671 -14.897 4.397 +7TR OBD OBD O O 0 -66.910 -14.023 5.141 +7TR CAC CAC C CH3 0 -65.478 -14.057 5.110 +7TR CAP CAP C CR16 0 -67.260 -15.882 3.499 +7TR CAR CAR C CR16 0 -68.192 -16.662 2.849 +7TR H1 H1 H H 0 -75.819 -28.032 3.072 +7TR H2 H2 H H 0 -75.569 -26.686 2.263 +7TR H3 H3 H H 0 -77.036 -27.292 2.364 +7TR H4 H4 H H 0 -75.591 -26.264 4.585 +7TR H5 H5 H H 0 -77.042 -26.873 4.684 +7TR H6 H6 H H 0 -78.820 -25.519 4.658 +7TR H7 H7 H H 0 -78.652 -23.964 4.450 +7TR H8 H8 H H 0 -80.234 -24.809 2.947 +7TR H9 H9 H H 0 -79.150 -25.797 2.336 +7TR H10 H10 H H 0 -78.998 -24.228 2.134 +7TR H11 H11 H H 0 -72.591 -24.465 4.430 +7TR H12 H12 H H 0 -70.662 -23.254 4.015 +7TR H13 H13 H H 0 -74.647 -21.994 1.998 +7TR H14 H14 H H 0 -72.718 -20.792 1.593 +7TR H15 H15 H H 0 -70.240 -20.779 1.563 +7TR H16 H16 H H 0 -69.446 -21.695 2.556 +7TR H17 H17 H H 0 -69.133 -19.444 3.067 +7TR H18 H18 H H 0 -68.789 -20.770 4.842 +7TR H19 H19 H H 0 -70.316 -20.762 5.256 +7TR H20 H20 H H 0 -67.811 -17.733 6.006 +7TR H21 H21 H H 0 -67.389 -18.994 5.192 +7TR H22 H22 H H 0 -68.073 -21.256 7.303 +7TR H23 H23 H H 0 -65.669 -19.444 9.815 +7TR H24 H24 H H 0 -65.507 -17.170 8.897 +7TR H25 H25 H H 0 -66.698 -16.731 7.953 +7TR H26 H26 H H 0 -65.348 -17.280 7.321 +7TR H27 H27 H H 0 -69.426 -17.543 7.898 +7TR H28 H28 H H 0 -71.071 -16.213 8.784 +7TR H29 H29 H H 0 -73.506 -17.154 5.720 +7TR H30 H30 H H 0 -72.414 -19.647 4.491 +7TR H31 H31 H H 0 -72.857 -18.243 3.892 +7TR H32 H32 H H 0 -70.870 -15.377 4.155 +7TR H33 H33 H H 0 -69.313 -14.066 5.236 +7TR H34 H34 H H 0 -65.168 -14.932 5.395 +7TR H35 H35 H H 0 -65.127 -13.379 5.710 +7TR H36 H36 H H 0 -65.168 -13.881 4.207 +7TR H37 H37 H H 0 -66.350 -16.016 3.324 +7TR H38 H38 H H 0 -67.903 -17.321 2.249 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7TR CAA C(CHHN)(H)3 +7TR CAW C(CH3)(NCC)(H)2 +7TR NBP N(CCHH)2(COO) +7TR CAX C(CH3)(NCC)(H)2 +7TR CAB C(CHHN)(H)3 +7TR CBF C(OC[6a])(NCC)(O) +7TR OAF O(CNO) +7TR OBE O(C[6a]C[6a]2)(CNO) +7TR CBJ C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +7TR CAN C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +7TR CAL C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +7TR CAM C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +7TR CAK C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +7TR CBH C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +7TR CAY C(C[6a]C[6a]2)(CCHN)(H)2 +7TR CBO C(CC[6a]HH)(CHHN)(NCS)(H) +7TR CBB C(NC[6a]C)(CCHN)(H)2 +7TR NBQ N(C[6a]C[6a]2)(CC[5a]HH)(CCHH) +7TR CBA C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2 +7TR CBM C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CHHN){1|H<1>} +7TR CAT C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +7TR NBC N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|C<4>} +7TR CAU C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +7TR NBS N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){1|H<1>} +7TR CAD C(N[5a]C[5a]2)(H)3 +7TR CBN C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCC){1|C<3>,2|H<1>} +7TR CAS C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|C<4>} +7TR CAJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +7TR CBG C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|H<1>} +7TR CAI C(C[6a]C[6a]2)(N) +7TR NAE N(CC[6a]) +7TR CAV C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|N<3>} +7TR CBK C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CHHN){1|C<2>,1|C<3>,1|H<1>} +7TR CAZ C(C[6a]C[6a]2)(NCS)(H)2 +7TR NBR N(CC[6a]HH)(SC[6a]OO)(CCCH) +7TR SBT S(C[6a]C[6a]2)(NCC)(O)2 +7TR OAG O(SC[6a]NO) +7TR OAH O(SC[6a]NO) +7TR CBL C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +7TR CAQ C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>} +7TR CAO C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|S<4>} +7TR CBI C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +7TR OBD O(C[6a]C[6a]2)(CH3) +7TR CAC C(OC[6a])(H)3 +7TR CAP C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|S<4>} +7TR CAR C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>} +7TR H1 H(CCHH) +7TR H2 H(CCHH) +7TR H3 H(CCHH) +7TR H4 H(CCHN) +7TR H5 H(CCHN) +7TR H6 H(CCHN) +7TR H7 H(CCHN) +7TR H8 H(CCHH) +7TR H9 H(CCHH) +7TR H10 H(CCHH) +7TR H11 H(C[6a]C[6a]2) +7TR H12 H(C[6a]C[6a]2) +7TR H13 H(C[6a]C[6a]2) +7TR H14 H(C[6a]C[6a]2) +7TR H15 H(CC[6a]CH) +7TR H16 H(CC[6a]CH) +7TR H17 H(CCCN) +7TR H18 H(CCHN) +7TR H19 H(CCHN) +7TR H20 H(CC[5a]HN) +7TR H21 H(CC[5a]HN) +7TR H22 H(C[5a]C[5a]N[5a]) +7TR H23 H(C[5a]N[5a]2) +7TR H24 H(CN[5a]HH) +7TR H25 H(CN[5a]HH) +7TR H26 H(CN[5a]HH) +7TR H27 H(C[6a]C[6a]2) +7TR H28 H(C[6a]C[6a]2) +7TR H29 H(C[6a]C[6a]2) +7TR H30 H(CC[6a]HN) +7TR H31 H(CC[6a]HN) +7TR H32 H(C[6a]C[6a]2) +7TR H33 H(C[6a]C[6a]2) +7TR H34 H(CHHO) +7TR H35 H(CHHO) +7TR H36 H(CHHO) +7TR H37 H(C[6a]C[6a]2) +7TR H38 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7TR SBT OAG DOUBLE n 1.431 0.0100 1.431 0.0100 -7TR SBT OAH DOUBLE n 1.431 0.0100 1.431 0.0100 -7TR CAA CAW SINGLE n 1.508 0.0173 1.508 0.0173 -7TR SBT CBL SINGLE n 1.763 0.0100 1.763 0.0100 -7TR NBR SBT SINGLE n 1.630 0.0118 1.630 0.0118 -7TR CAM CAK SINGLE y 1.385 0.0100 1.385 0.0100 -7TR CAK CBH DOUBLE y 1.385 0.0110 1.385 0.0110 -7TR CBJ CAM DOUBLE y 1.383 0.0100 1.383 0.0100 -7TR CBH CAY SINGLE n 1.512 0.0103 1.512 0.0103 -7TR CAY CBO SINGLE n 1.535 0.0100 1.535 0.0100 -7TR CAL CBH SINGLE y 1.385 0.0110 1.385 0.0110 -7TR CBL CAR SINGLE y 1.386 0.0100 1.386 0.0100 -7TR CBL CAQ DOUBLE y 1.386 0.0100 1.386 0.0100 -7TR CAP CAR DOUBLE y 1.380 0.0100 1.380 0.0100 -7TR CBO NBR SINGLE n 1.476 0.0117 1.476 0.0117 -7TR CAZ NBR SINGLE n 1.470 0.0122 1.470 0.0122 -7TR CAW NBP SINGLE n 1.467 0.0100 1.467 0.0100 -7TR CBO CBB SINGLE n 1.535 0.0100 1.535 0.0100 -7TR CAQ CAO SINGLE y 1.380 0.0100 1.380 0.0100 -7TR OBE CBJ SINGLE n 1.403 0.0100 1.403 0.0100 -7TR CBJ CAN SINGLE y 1.383 0.0100 1.383 0.0100 -7TR CBI CAP SINGLE y 1.386 0.0109 1.386 0.0109 -7TR CBF OBE SINGLE n 1.379 0.0100 1.379 0.0100 -7TR CAN CAL DOUBLE y 1.385 0.0100 1.385 0.0100 -7TR CAX CAB SINGLE n 1.508 0.0173 1.508 0.0173 -7TR CAO CBI DOUBLE y 1.386 0.0109 1.386 0.0109 -7TR NBP CBF SINGLE n 1.331 0.0129 1.331 0.0129 -7TR NBP CAX SINGLE n 1.467 0.0100 1.467 0.0100 -7TR CBI OBD SINGLE n 1.369 0.0100 1.369 0.0100 -7TR CBK CAZ SINGLE n 1.508 0.0100 1.508 0.0100 -7TR CBF OAF DOUBLE n 1.211 0.0129 1.211 0.0129 -7TR OBD CAC SINGLE n 1.424 0.0117 1.424 0.0117 -7TR CBB NBQ SINGLE n 1.464 0.0145 1.464 0.0145 -7TR CBN CBK DOUBLE y 1.398 0.0105 1.398 0.0105 -7TR CAV CBK SINGLE y 1.385 0.0100 1.385 0.0100 -7TR NBQ CBA SINGLE n 1.453 0.0101 1.453 0.0101 -7TR NBQ CBN SINGLE n 1.387 0.0137 1.387 0.0137 -7TR CBA CBM SINGLE n 1.496 0.0115 1.496 0.0115 -7TR CBN CAS SINGLE y 1.396 0.0145 1.396 0.0145 -7TR CBG CAV DOUBLE y 1.388 0.0100 1.388 0.0100 -7TR CBM NBS SINGLE y 1.416 0.0200 1.416 0.0200 -7TR CBM CAT DOUBLE y 1.361 0.0117 1.361 0.0117 -7TR CAS CAJ DOUBLE y 1.377 0.0100 1.377 0.0100 -7TR NBS CAD SINGLE n 1.461 0.0100 1.461 0.0100 -7TR CAJ CBG SINGLE y 1.387 0.0100 1.387 0.0100 -7TR CBG CAI SINGLE n 1.433 0.0140 1.433 0.0140 -7TR CAU NBS SINGLE y 1.368 0.0147 1.368 0.0147 -7TR CAI NAE TRIPLE n 1.149 0.0200 1.149 0.0200 -7TR CAT NBC SINGLE y 1.379 0.0100 1.379 0.0100 -7TR NBC CAU DOUBLE y 1.314 0.0110 1.314 0.0110 -7TR CAA H1 SINGLE n 1.089 0.0100 0.971 0.0145 -7TR CAA H2 SINGLE n 1.089 0.0100 0.971 0.0145 -7TR CAA H3 SINGLE n 1.089 0.0100 0.971 0.0145 -7TR CAW H4 SINGLE n 1.089 0.0100 0.981 0.0152 -7TR CAW H5 SINGLE n 1.089 0.0100 0.981 0.0152 -7TR CAX H6 SINGLE n 1.089 0.0100 0.981 0.0152 -7TR CAX H7 SINGLE n 1.089 0.0100 0.981 0.0152 -7TR CAB H8 SINGLE n 1.089 0.0100 0.971 0.0145 -7TR CAB H9 SINGLE n 1.089 0.0100 0.971 0.0145 -7TR CAB H10 SINGLE n 1.089 0.0100 0.971 0.0145 -7TR CAN H11 SINGLE n 1.082 0.0130 0.943 0.0169 -7TR CAL H12 SINGLE n 1.082 0.0130 0.943 0.0173 -7TR CAM H13 SINGLE n 1.082 0.0130 0.943 0.0169 -7TR CAK H14 SINGLE n 1.082 0.0130 0.943 0.0173 -7TR CAY H15 SINGLE n 1.089 0.0100 0.981 0.0150 -7TR CAY H16 SINGLE n 1.089 0.0100 0.981 0.0150 -7TR CBO H17 SINGLE n 1.089 0.0100 0.985 0.0149 -7TR CBB H18 SINGLE n 1.089 0.0100 0.979 0.0121 -7TR CBB H19 SINGLE n 1.089 0.0100 0.979 0.0121 -7TR CBA H20 SINGLE n 1.089 0.0100 0.970 0.0100 -7TR CBA H21 SINGLE n 1.089 0.0100 0.970 0.0100 -7TR CAT H22 SINGLE n 1.082 0.0130 0.942 0.0176 -7TR CAU H23 SINGLE n 1.082 0.0130 0.941 0.0173 -7TR CAD H24 SINGLE n 1.089 0.0100 0.969 0.0162 -7TR CAD H25 SINGLE n 1.089 0.0100 0.969 0.0162 -7TR CAD H26 SINGLE n 1.089 0.0100 0.969 0.0162 -7TR CAS H27 SINGLE n 1.082 0.0130 0.942 0.0186 -7TR CAJ H28 SINGLE n 1.082 0.0130 0.941 0.0168 -7TR CAV H29 SINGLE n 1.082 0.0130 0.944 0.0123 -7TR CAZ H30 SINGLE n 1.089 0.0100 0.981 0.0172 -7TR CAZ H31 SINGLE n 1.089 0.0100 0.981 0.0172 -7TR CAQ H32 SINGLE n 1.082 0.0130 0.939 0.0200 -7TR CAO H33 SINGLE n 1.082 0.0130 0.937 0.0102 -7TR CAC H34 SINGLE n 1.089 0.0100 0.971 0.0157 -7TR CAC H35 SINGLE n 1.089 0.0100 0.971 0.0157 -7TR CAC H36 SINGLE n 1.089 0.0100 0.971 0.0157 -7TR CAP H37 SINGLE n 1.082 0.0130 0.937 0.0102 -7TR CAR H38 SINGLE n 1.082 0.0130 0.939 0.0200 +7TR SBT OAG DOUBLE n 1.426 0.0100 1.426 0.0100 +7TR SBT OAH DOUBLE n 1.426 0.0100 1.426 0.0100 +7TR CAA CAW SINGLE n 1.511 0.0200 1.511 0.0200 +7TR SBT CBL SINGLE n 1.762 0.0148 1.762 0.0148 +7TR NBR SBT SINGLE n 1.643 0.0200 1.643 0.0200 +7TR CAM CAK SINGLE y 1.385 0.0100 1.385 0.0100 +7TR CAK CBH DOUBLE y 1.390 0.0116 1.390 0.0116 +7TR CBJ CAM DOUBLE y 1.385 0.0115 1.385 0.0115 +7TR CBH CAY SINGLE n 1.511 0.0100 1.511 0.0100 +7TR CAY CBO SINGLE n 1.538 0.0100 1.538 0.0100 +7TR CAL CBH SINGLE y 1.390 0.0116 1.390 0.0116 +7TR CBL CAR SINGLE y 1.387 0.0100 1.387 0.0100 +7TR CBL CAQ DOUBLE y 1.387 0.0100 1.387 0.0100 +7TR CAP CAR DOUBLE y 1.379 0.0100 1.379 0.0100 +7TR CBO NBR SINGLE n 1.482 0.0173 1.482 0.0173 +7TR CAZ NBR SINGLE n 1.471 0.0128 1.471 0.0128 +7TR CAW NBP SINGLE n 1.468 0.0120 1.468 0.0120 +7TR CBO CBB SINGLE n 1.534 0.0116 1.534 0.0116 +7TR CAQ CAO SINGLE y 1.379 0.0100 1.379 0.0100 +7TR OBE CBJ SINGLE n 1.403 0.0100 1.403 0.0100 +7TR CBJ CAN SINGLE y 1.385 0.0115 1.385 0.0115 +7TR CBI CAP SINGLE y 1.385 0.0121 1.385 0.0121 +7TR CBF OBE SINGLE n 1.376 0.0121 1.376 0.0121 +7TR CAN CAL DOUBLE y 1.385 0.0100 1.385 0.0100 +7TR CAX CAB SINGLE n 1.511 0.0200 1.511 0.0200 +7TR CAO CBI DOUBLE y 1.385 0.0121 1.385 0.0121 +7TR NBP CBF SINGLE n 1.337 0.0100 1.337 0.0100 +7TR NBP CAX SINGLE n 1.468 0.0120 1.468 0.0120 +7TR CBI OBD SINGLE n 1.369 0.0100 1.369 0.0100 +7TR CBK CAZ SINGLE n 1.514 0.0100 1.514 0.0100 +7TR CBF OAF DOUBLE n 1.208 0.0104 1.208 0.0104 +7TR OBD CAC SINGLE n 1.424 0.0142 1.424 0.0142 +7TR CBB NBQ SINGLE n 1.466 0.0192 1.466 0.0192 +7TR CBN CBK DOUBLE y 1.399 0.0100 1.399 0.0100 +7TR CAV CBK SINGLE y 1.385 0.0100 1.385 0.0100 +7TR NBQ CBA SINGLE n 1.463 0.0200 1.463 0.0200 +7TR NBQ CBN SINGLE n 1.428 0.0100 1.428 0.0100 +7TR CBA CBM SINGLE n 1.500 0.0113 1.500 0.0113 +7TR CBN CAS SINGLE y 1.395 0.0106 1.395 0.0106 +7TR CBG CAV DOUBLE y 1.389 0.0100 1.389 0.0100 +7TR CBM NBS SINGLE y 1.370 0.0111 1.370 0.0111 +7TR CBM CAT DOUBLE y 1.380 0.0200 1.380 0.0200 +7TR CAS CAJ DOUBLE y 1.378 0.0104 1.378 0.0104 +7TR NBS CAD SINGLE n 1.456 0.0100 1.456 0.0100 +7TR CAJ CBG SINGLE y 1.389 0.0109 1.389 0.0109 +7TR CBG CAI SINGLE n 1.440 0.0100 1.440 0.0100 +7TR CAU NBS SINGLE y 1.353 0.0100 1.353 0.0100 +7TR CAI NAE TRIPLE n 1.143 0.0104 1.143 0.0104 +7TR CAT NBC SINGLE y 1.377 0.0100 1.377 0.0100 +7TR NBC CAU DOUBLE y 1.314 0.0100 1.314 0.0100 +7TR CAA H1 SINGLE n 1.092 0.0100 0.974 0.0137 +7TR CAA H2 SINGLE n 1.092 0.0100 0.974 0.0137 +7TR CAA H3 SINGLE n 1.092 0.0100 0.974 0.0137 +7TR CAW H4 SINGLE n 1.092 0.0100 0.982 0.0176 +7TR CAW H5 SINGLE n 1.092 0.0100 0.982 0.0176 +7TR CAX H6 SINGLE n 1.092 0.0100 0.982 0.0176 +7TR CAX H7 SINGLE n 1.092 0.0100 0.982 0.0176 +7TR CAB H8 SINGLE n 1.092 0.0100 0.974 0.0137 +7TR CAB H9 SINGLE n 1.092 0.0100 0.974 0.0137 +7TR CAB H10 SINGLE n 1.092 0.0100 0.974 0.0137 +7TR CAN H11 SINGLE n 1.085 0.0150 0.942 0.0174 +7TR CAL H12 SINGLE n 1.085 0.0150 0.944 0.0143 +7TR CAM H13 SINGLE n 1.085 0.0150 0.942 0.0174 +7TR CAK H14 SINGLE n 1.085 0.0150 0.944 0.0143 +7TR CAY H15 SINGLE n 1.092 0.0100 0.978 0.0101 +7TR CAY H16 SINGLE n 1.092 0.0100 0.978 0.0101 +7TR CBO H17 SINGLE n 1.092 0.0100 0.986 0.0200 +7TR CBB H18 SINGLE n 1.092 0.0100 0.980 0.0162 +7TR CBB H19 SINGLE n 1.092 0.0100 0.980 0.0162 +7TR CBA H20 SINGLE n 1.092 0.0100 0.970 0.0100 +7TR CBA H21 SINGLE n 1.092 0.0100 0.970 0.0100 +7TR CAT H22 SINGLE n 1.085 0.0150 0.929 0.0143 +7TR CAU H23 SINGLE n 1.085 0.0150 0.953 0.0200 +7TR CAD H24 SINGLE n 1.092 0.0100 0.972 0.0165 +7TR CAD H25 SINGLE n 1.092 0.0100 0.972 0.0165 +7TR CAD H26 SINGLE n 1.092 0.0100 0.972 0.0165 +7TR CAS H27 SINGLE n 1.085 0.0150 0.951 0.0161 +7TR CAJ H28 SINGLE n 1.085 0.0150 0.944 0.0152 +7TR CAV H29 SINGLE n 1.085 0.0150 0.945 0.0132 +7TR CAZ H30 SINGLE n 1.092 0.0100 0.991 0.0200 +7TR CAZ H31 SINGLE n 1.092 0.0100 0.991 0.0200 +7TR CAQ H32 SINGLE n 1.085 0.0150 0.937 0.0168 +7TR CAO H33 SINGLE n 1.085 0.0150 0.937 0.0134 +7TR CAC H34 SINGLE n 1.092 0.0100 0.971 0.0159 +7TR CAC H35 SINGLE n 1.092 0.0100 0.971 0.0159 +7TR CAC H36 SINGLE n 1.092 0.0100 0.971 0.0159 +7TR CAP H37 SINGLE n 1.085 0.0150 0.937 0.0134 +7TR CAR H38 SINGLE n 1.085 0.0150 0.937 0.0168 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -210,160 +300,161 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7TR CAW CAA H1 109.529 1.50 -7TR CAW CAA H2 109.529 1.50 -7TR CAW CAA H3 109.529 1.50 -7TR H1 CAA H2 109.415 1.50 -7TR H1 CAA H3 109.415 1.50 -7TR H2 CAA H3 109.415 1.50 -7TR CAA CAW NBP 112.680 1.50 -7TR CAA CAW H4 109.135 1.50 -7TR CAA CAW H5 109.135 1.50 -7TR NBP CAW H4 109.051 1.50 -7TR NBP CAW H5 109.051 1.50 -7TR H4 CAW H5 107.838 1.50 -7TR CAW NBP CBF 120.753 3.00 -7TR CAW NBP CAX 118.495 1.50 -7TR CBF NBP CAX 120.753 3.00 -7TR CAB CAX NBP 112.680 1.50 -7TR CAB CAX H6 109.135 1.50 -7TR CAB CAX H7 109.135 1.50 -7TR NBP CAX H6 109.051 1.50 -7TR NBP CAX H7 109.051 1.50 -7TR H6 CAX H7 107.838 1.50 -7TR CAX CAB H8 109.529 1.50 -7TR CAX CAB H9 109.529 1.50 -7TR CAX CAB H10 109.529 1.50 -7TR H8 CAB H9 109.415 1.50 -7TR H8 CAB H10 109.415 1.50 -7TR H9 CAB H10 109.415 1.50 -7TR OBE CBF NBP 110.996 1.50 -7TR OBE CBF OAF 122.618 1.50 -7TR NBP CBF OAF 126.404 1.50 -7TR CBJ OBE CBF 116.775 1.50 -7TR CAM CBJ OBE 120.089 1.83 -7TR CAM CBJ CAN 119.823 1.50 -7TR OBE CBJ CAN 120.089 1.83 -7TR CBJ CAN CAL 119.690 1.50 -7TR CBJ CAN H11 120.137 1.50 -7TR CAL CAN H11 120.174 1.50 -7TR CBH CAL CAN 121.479 1.50 -7TR CBH CAL H12 119.314 1.50 -7TR CAN CAL H12 119.207 1.50 -7TR CAK CAM CBJ 119.690 1.50 -7TR CAK CAM H13 120.174 1.50 -7TR CBJ CAM H13 120.137 1.50 -7TR CAM CAK CBH 121.479 1.50 -7TR CAM CAK H14 119.207 1.50 -7TR CBH CAK H14 119.314 1.50 -7TR CAK CBH CAY 121.080 1.50 -7TR CAK CBH CAL 117.841 1.50 -7TR CAY CBH CAL 121.080 1.50 -7TR CBH CAY CBO 113.565 1.50 -7TR CBH CAY H15 108.862 1.50 -7TR CBH CAY H16 108.862 1.50 -7TR CBO CAY H15 108.839 1.50 -7TR CBO CAY H16 108.839 1.50 -7TR H15 CAY H16 107.782 1.50 -7TR CAY CBO NBR 111.170 2.35 -7TR CAY CBO CBB 112.703 1.50 -7TR CAY CBO H17 107.624 1.50 -7TR NBR CBO CBB 111.170 2.35 -7TR NBR CBO H17 106.479 1.50 -7TR CBB CBO H17 108.202 1.50 -7TR CBO CBB NBQ 111.308 2.28 -7TR CBO CBB H18 108.744 1.50 -7TR CBO CBB H19 108.744 1.50 -7TR NBQ CBB H18 108.897 1.50 -7TR NBQ CBB H19 108.897 1.50 -7TR H18 CBB H19 107.790 1.50 -7TR CBB NBQ CBA 117.450 1.50 -7TR CBB NBQ CBN 122.040 1.50 -7TR CBA NBQ CBN 120.510 1.50 -7TR NBQ CBA CBM 112.347 2.26 -7TR NBQ CBA H20 109.085 1.50 -7TR NBQ CBA H21 109.085 1.50 -7TR CBM CBA H20 108.975 1.50 -7TR CBM CBA H21 108.975 1.50 -7TR H20 CBA H21 107.774 1.50 -7TR CBA CBM NBS 123.469 1.50 -7TR CBA CBM CAT 129.001 2.99 -7TR NBS CBM CAT 107.530 2.05 -7TR CBM CAT NBC 110.592 1.50 -7TR CBM CAT H22 125.213 1.50 -7TR NBC CAT H22 124.195 2.11 -7TR CAT NBC CAU 104.800 1.50 -7TR NBS CAU NBC 113.063 1.50 -7TR NBS CAU H23 122.850 1.68 -7TR NBC CAU H23 124.087 1.50 -7TR CBM NBS CAD 123.852 2.56 -7TR CBM NBS CAU 108.641 1.96 -7TR CAD NBS CAU 124.795 3.00 -7TR NBS CAD H24 109.303 1.50 -7TR NBS CAD H25 109.303 1.50 -7TR NBS CAD H26 109.303 1.50 -7TR H24 CAD H25 109.448 1.52 -7TR H24 CAD H26 109.448 1.52 -7TR H25 CAD H26 109.448 1.52 -7TR CBK CBN NBQ 119.294 1.60 -7TR CBK CBN CAS 119.144 1.50 -7TR NBQ CBN CAS 121.562 1.50 -7TR CBN CAS CAJ 120.113 1.50 -7TR CBN CAS H27 119.617 1.50 -7TR CAJ CAS H27 120.270 1.50 -7TR CAS CAJ CBG 120.226 1.50 -7TR CAS CAJ H28 119.506 1.50 -7TR CBG CAJ H28 120.268 1.50 -7TR CAV CBG CAJ 120.493 1.50 -7TR CAV CBG CAI 119.522 1.50 -7TR CAJ CBG CAI 119.981 1.50 -7TR CBG CAI NAE 177.968 1.50 -7TR CBK CAV CBG 121.217 1.50 -7TR CBK CAV H29 118.867 1.50 -7TR CBG CAV H29 119.916 1.50 -7TR CAZ CBK CBN 121.091 1.73 -7TR CAZ CBK CAV 120.099 1.50 -7TR CBN CBK CAV 118.810 1.50 -7TR NBR CAZ CBK 112.039 1.91 -7TR NBR CAZ H30 108.433 1.50 -7TR NBR CAZ H31 108.433 1.50 -7TR CBK CAZ H30 109.005 1.50 -7TR CBK CAZ H31 109.005 1.50 -7TR H30 CAZ H31 107.859 1.50 -7TR SBT NBR CBO 118.040 2.28 -7TR SBT NBR CAZ 118.124 1.68 -7TR CBO NBR CAZ 115.509 2.20 -7TR OAG SBT OAH 119.635 1.50 -7TR OAG SBT CBL 107.820 1.50 -7TR OAG SBT NBR 106.979 1.50 -7TR OAH SBT CBL 107.820 1.50 -7TR OAH SBT NBR 106.979 1.50 -7TR CBL SBT NBR 107.174 1.69 -7TR SBT CBL CAR 119.838 1.50 -7TR SBT CBL CAQ 119.838 1.50 -7TR CAR CBL CAQ 120.325 1.50 -7TR CBL CAQ CAO 120.012 1.50 -7TR CBL CAQ H32 120.218 1.50 -7TR CAO CAQ H32 119.770 1.50 -7TR CAQ CAO CBI 119.912 1.50 -7TR CAQ CAO H33 119.982 1.50 -7TR CBI CAO H33 120.098 1.50 -7TR CAP CBI CAO 119.841 1.50 -7TR CAP CBI OBD 120.080 3.00 -7TR CAO CBI OBD 120.080 3.00 -7TR CBI OBD CAC 117.529 1.50 -7TR OBD CAC H34 109.428 1.50 -7TR OBD CAC H35 109.428 1.50 -7TR OBD CAC H36 109.428 1.50 -7TR H34 CAC H35 109.509 1.50 -7TR H34 CAC H36 109.509 1.50 -7TR H35 CAC H36 109.509 1.50 -7TR CAR CAP CBI 119.912 1.50 -7TR CAR CAP H37 119.982 1.50 -7TR CBI CAP H37 120.098 1.50 -7TR CBL CAR CAP 120.012 1.50 -7TR CBL CAR H38 120.218 1.50 -7TR CAP CAR H38 119.770 1.50 +7TR CAW CAA H1 109.526 1.50 +7TR CAW CAA H2 109.526 1.50 +7TR CAW CAA H3 109.526 1.50 +7TR H1 CAA H2 109.405 1.50 +7TR H1 CAA H3 109.405 1.50 +7TR H2 CAA H3 109.405 1.50 +7TR CAA CAW NBP 112.606 2.20 +7TR CAA CAW H4 109.092 1.50 +7TR CAA CAW H5 109.092 1.50 +7TR NBP CAW H4 109.074 1.50 +7TR NBP CAW H5 109.074 1.50 +7TR H4 CAW H5 107.827 1.50 +7TR CAW NBP CBF 120.804 3.00 +7TR CAW NBP CAX 118.391 1.50 +7TR CBF NBP CAX 120.804 3.00 +7TR CAB CAX NBP 112.606 2.20 +7TR CAB CAX H6 109.092 1.50 +7TR CAB CAX H7 109.092 1.50 +7TR NBP CAX H6 109.074 1.50 +7TR NBP CAX H7 109.074 1.50 +7TR H6 CAX H7 107.827 1.50 +7TR CAX CAB H8 109.526 1.50 +7TR CAX CAB H9 109.526 1.50 +7TR CAX CAB H10 109.526 1.50 +7TR H8 CAB H9 109.405 1.50 +7TR H8 CAB H10 109.405 1.50 +7TR H9 CAB H10 109.405 1.50 +7TR OBE CBF NBP 110.740 1.50 +7TR OBE CBF OAF 122.689 1.50 +7TR NBP CBF OAF 126.571 1.50 +7TR CBJ OBE CBF 117.255 3.00 +7TR CAM CBJ OBE 120.091 3.00 +7TR CAM CBJ CAN 119.817 1.50 +7TR OBE CBJ CAN 120.091 3.00 +7TR CBJ CAN CAL 119.677 1.50 +7TR CBJ CAN H11 120.138 1.50 +7TR CAL CAN H11 120.186 1.50 +7TR CBH CAL CAN 121.473 1.50 +7TR CBH CAL H12 119.324 1.50 +7TR CAN CAL H12 119.203 1.50 +7TR CAK CAM CBJ 119.677 1.50 +7TR CAK CAM H13 120.186 1.50 +7TR CBJ CAM H13 120.138 1.50 +7TR CAM CAK CBH 121.473 1.50 +7TR CAM CAK H14 119.203 1.50 +7TR CBH CAK H14 119.324 1.50 +7TR CAK CBH CAY 121.058 1.50 +7TR CAK CBH CAL 117.884 1.50 +7TR CAY CBH CAL 121.058 1.50 +7TR CBH CAY CBO 113.831 2.16 +7TR CBH CAY H15 108.859 1.50 +7TR CBH CAY H16 108.859 1.50 +7TR CBO CAY H15 108.760 1.50 +7TR CBO CAY H16 108.760 1.50 +7TR H15 CAY H16 107.843 2.16 +7TR CAY CBO NBR 111.197 3.00 +7TR CAY CBO CBB 111.637 3.00 +7TR CAY CBO H17 107.871 1.50 +7TR NBR CBO CBB 111.197 3.00 +7TR NBR CBO H17 106.394 2.33 +7TR CBB CBO H17 109.062 3.00 +7TR CBO CBB NBQ 112.897 2.30 +7TR CBO CBB H18 108.934 3.00 +7TR CBO CBB H19 108.934 3.00 +7TR NBQ CBB H18 108.965 1.50 +7TR NBQ CBB H19 108.965 1.50 +7TR H18 CBB H19 108.384 1.50 +7TR CBB NBQ CBA 116.653 3.00 +7TR CBB NBQ CBN 122.485 1.71 +7TR CBA NBQ CBN 120.862 1.86 +7TR NBQ CBA CBM 112.034 3.00 +7TR NBQ CBA H20 108.988 1.50 +7TR NBQ CBA H21 108.988 1.50 +7TR CBM CBA H20 109.019 1.50 +7TR CBM CBA H21 109.019 1.50 +7TR H20 CBA H21 107.857 1.50 +7TR CBA CBM NBS 124.240 1.50 +7TR CBA CBM CAT 129.952 3.00 +7TR NBS CBM CAT 105.808 1.50 +7TR CBM CAT NBC 109.861 2.34 +7TR CBM CAT H22 125.190 1.50 +7TR NBC CAT H22 124.950 3.00 +7TR CAT NBC CAU 104.663 1.50 +7TR NBS CAU NBC 112.345 1.50 +7TR NBS CAU H23 123.215 1.50 +7TR NBC CAU H23 124.440 2.31 +7TR CBM NBS CAD 126.525 1.50 +7TR CBM NBS CAU 107.323 1.50 +7TR CAD NBS CAU 126.152 2.62 +7TR NBS CAD H24 109.456 1.50 +7TR NBS CAD H25 109.456 1.50 +7TR NBS CAD H26 109.456 1.50 +7TR H24 CAD H25 109.457 2.81 +7TR H24 CAD H26 109.457 2.81 +7TR H25 CAD H26 109.457 2.81 +7TR CBK CBN NBQ 120.346 3.00 +7TR CBK CBN CAS 119.001 1.50 +7TR NBQ CBN CAS 120.652 1.50 +7TR CBN CAS CAJ 120.119 1.50 +7TR CBN CAS H27 119.658 1.50 +7TR CAJ CAS H27 120.223 1.50 +7TR CAS CAJ CBG 120.511 1.50 +7TR CAS CAJ H28 119.384 1.50 +7TR CBG CAJ H28 120.105 1.50 +7TR CAV CBG CAJ 120.531 1.50 +7TR CAV CBG CAI 119.496 1.50 +7TR CAJ CBG CAI 119.973 1.50 +7TR CBG CAI NAE 180.000 3.00 +7TR CBK CAV CBG 121.032 1.50 +7TR CBK CAV H29 118.858 1.50 +7TR CBG CAV H29 120.109 1.50 +7TR CAZ CBK CBN 121.133 3.00 +7TR CAZ CBK CAV 120.062 2.06 +7TR CBN CBK CAV 118.805 1.50 +7TR NBR CAZ CBK 112.404 3.00 +7TR NBR CAZ H30 108.169 1.50 +7TR NBR CAZ H31 108.169 1.50 +7TR CBK CAZ H30 109.011 1.50 +7TR CBK CAZ H31 109.011 1.50 +7TR H30 CAZ H31 107.793 1.50 +7TR SBT NBR CBO 117.534 3.00 +7TR SBT NBR CAZ 118.832 3.00 +7TR CBO NBR CAZ 115.201 3.00 +7TR OAG SBT OAH 119.811 1.50 +7TR OAG SBT CBL 107.851 1.50 +7TR OAG SBT NBR 107.263 1.72 +7TR OAH SBT CBL 107.851 1.50 +7TR OAH SBT NBR 107.263 1.72 +7TR CBL SBT NBR 106.736 3.00 +7TR SBT CBL CAR 119.813 1.50 +7TR SBT CBL CAQ 119.813 1.50 +7TR CAR CBL CAQ 120.375 1.50 +7TR CBL CAQ CAO 120.036 1.50 +7TR CBL CAQ H32 120.185 1.50 +7TR CAO CAQ H32 119.780 1.50 +7TR CAQ CAO CBI 119.864 1.50 +7TR CAQ CAO H33 120.029 1.50 +7TR CBI CAO H33 120.107 1.50 +7TR CAP CBI CAO 119.826 1.50 +7TR CAP CBI OBD 120.087 3.00 +7TR CAO CBI OBD 120.087 3.00 +7TR CBI OBD CAC 117.513 1.50 +7TR OBD CAC H34 109.437 1.50 +7TR OBD CAC H35 109.437 1.50 +7TR OBD CAC H36 109.437 1.50 +7TR H34 CAC H35 109.501 1.55 +7TR H34 CAC H36 109.501 1.55 +7TR H35 CAC H36 109.501 1.55 +7TR CAR CAP CBI 119.864 1.50 +7TR CAR CAP H37 120.029 1.50 +7TR CBI CAP H37 120.107 1.50 +7TR CBL CAR CAP 120.036 1.50 +7TR CBL CAR H38 120.185 1.50 +7TR CAP CAR H38 119.780 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -374,52 +465,52 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7TR sp3_sp3_1 H1 CAA CAW NBP 180.000 10.0 3 -7TR const_34 CAN CAL CBH CAY 180.000 10.0 2 -7TR const_25 CBH CAK CAM CBJ 0.000 10.0 2 -7TR const_30 CAM CAK CBH CAY 180.000 10.0 2 -7TR sp2_sp3_8 CAK CBH CAY CBO -90.000 10.0 6 -7TR sp3_sp3_16 CBH CAY CBO NBR 180.000 10.0 3 -7TR sp3_sp3_37 NBQ CBB CBO CAY 180.000 10.0 3 -7TR sp3_sp3_25 CAY CBO NBR SBT 180.000 10.0 3 -7TR sp2_sp3_32 CBA NBQ CBB CBO 120.000 10.0 6 -7TR sp2_sp3_38 CBB NBQ CBA CBM 120.000 10.0 6 -7TR sp2_sp2_11 CBK CBN NBQ CBB 180.000 5.0 2 -7TR sp2_sp3_44 NBS CBM CBA NBQ -90.000 10.0 6 -7TR const_86 NBC CAT CBM CBA 180.000 10.0 2 -7TR const_64 CBA CBM NBS CAD 0.000 10.0 2 -7TR sp2_sp3_14 CBF NBP CAW CAA 120.000 10.0 6 -7TR const_71 CBM CAT NBC CAU 0.000 10.0 2 -7TR const_69 NBS CAU NBC CAT 0.000 10.0 2 -7TR const_66 NBC CAU NBS CAD 180.000 10.0 2 -7TR sp2_sp3_49 CBM NBS CAD H24 150.000 10.0 6 -7TR const_82 CAJ CAS CBN NBQ 180.000 10.0 2 -7TR const_sp2_sp2_4 CAZ CBK CBN NBQ 0.000 5.0 2 -7TR const_17 CBG CAJ CAS CBN 0.000 10.0 2 -7TR const_14 CAS CAJ CBG CAI 180.000 10.0 2 -7TR other_tor_1 NAE CAI CBG CAV 90.000 10.0 1 -7TR const_10 CBK CAV CBG CAI 180.000 10.0 2 -7TR sp2_sp3_20 CAW NBP CAX CAB 120.000 10.0 6 -7TR sp2_sp2_5 OBE CBF NBP CAW 180.000 5.0 2 -7TR const_sp2_sp2_6 CBG CAV CBK CAZ 180.000 5.0 2 -7TR sp2_sp3_26 CBN CBK CAZ NBR -90.000 10.0 6 -7TR sp3_sp3_31 CBK CAZ NBR SBT 180.000 10.0 3 -7TR sp3_sp3_11 CBO NBR SBT OAG -60.000 10.0 3 -7TR sp2_sp3_1 CAR CBL SBT OAG 150.000 10.0 6 -7TR const_74 CAO CAQ CBL SBT 180.000 10.0 2 -7TR const_42 CAP CAR CBL SBT 180.000 10.0 2 -7TR const_57 CBI CAO CAQ CBL 0.000 10.0 2 -7TR sp3_sp3_46 H8 CAB CAX NBP 180.000 10.0 3 -7TR const_54 CAQ CAO CBI OBD 180.000 10.0 2 -7TR sp2_sp2_9 CAP CBI OBD CAC 180.000 5.0 2 -7TR const_50 CAR CAP CBI OBD 180.000 10.0 2 -7TR sp3_sp3_56 H34 CAC OBD CBI -60.000 10.0 3 -7TR const_45 CBI CAP CAR CBL 0.000 10.0 2 -7TR sp2_sp2_3 NBP CBF OBE CBJ 180.000 5.0 2 -7TR sp2_sp2_1 CAM CBJ OBE CBF 180.000 5.0 2 -7TR const_22 CAK CAM CBJ OBE 180.000 10.0 2 -7TR const_78 CAL CAN CBJ OBE 180.000 10.0 2 -7TR const_37 CBH CAL CAN CBJ 0.000 10.0 2 +7TR sp3_sp3_1 H1 CAA CAW NBP 180.000 10.0 3 +7TR const_0 CAN CAL CBH CAY 180.000 0.0 1 +7TR const_1 CBH CAK CAM CBJ 0.000 0.0 1 +7TR const_2 CAM CAK CBH CAY 180.000 0.0 1 +7TR sp2_sp3_1 CAK CBH CAY CBO -90.000 20.0 6 +7TR sp3_sp3_2 CBH CAY CBO NBR 180.000 10.0 3 +7TR sp3_sp3_3 NBQ CBB CBO CAY 180.000 10.0 3 +7TR sp3_sp3_4 CAY CBO NBR SBT 180.000 10.0 3 +7TR sp2_sp3_2 CBA NBQ CBB CBO 120.000 20.0 6 +7TR sp2_sp3_3 CBB NBQ CBA CBM 120.000 20.0 6 +7TR sp2_sp2_1 CBK CBN NBQ CBB 180.000 5.0 2 +7TR sp2_sp3_4 NBS CBM CBA NBQ -90.000 20.0 6 +7TR const_3 NBC CAT CBM CBA 180.000 0.0 1 +7TR const_4 CBA CBM NBS CAD 0.000 0.0 1 +7TR sp2_sp3_5 CBF NBP CAW CAA 120.000 20.0 6 +7TR const_5 CBM CAT NBC CAU 0.000 0.0 1 +7TR const_6 NBS CAU NBC CAT 0.000 0.0 1 +7TR const_7 NBC CAU NBS CAD 180.000 0.0 1 +7TR sp2_sp3_6 CBM NBS CAD H24 150.000 20.0 6 +7TR const_8 CAJ CAS CBN NBQ 180.000 0.0 1 +7TR const_9 CAZ CBK CBN NBQ 0.000 0.0 1 +7TR const_10 CBG CAJ CAS CBN 0.000 0.0 1 +7TR const_11 CAS CAJ CBG CAI 180.000 0.0 1 +7TR const_12 CBK CAV CBG CAI 180.000 0.0 1 +7TR sp2_sp3_7 CAW NBP CAX CAB 120.000 20.0 6 +7TR sp2_sp2_2 OBE CBF NBP CAW 180.000 5.0 2 +7TR const_13 CBG CAV CBK CAZ 180.000 0.0 1 +7TR sp2_sp3_8 CBN CBK CAZ NBR -90.000 20.0 6 +7TR sp3_sp3_5 CBK CAZ NBR SBT -60.000 10.0 3 +7TR sp3_sp3_6 CBO NBR SBT OAG 180.000 10.0 3 +7TR sp2_sp3_9 CAR CBL SBT OAG 150.000 20.0 6 +7TR const_14 CAO CAQ CBL SBT 180.000 0.0 1 +7TR const_15 CAP CAR CBL SBT 180.000 0.0 1 +7TR const_16 CBI CAO CAQ CBL 0.000 0.0 1 +7TR sp3_sp3_7 H8 CAB CAX NBP 180.000 10.0 3 +7TR const_17 CAQ CAO CBI OBD 180.000 0.0 1 +7TR sp2_sp2_3 CAP CBI OBD CAC 180.000 5.0 2 +7TR const_18 CAR CAP CBI OBD 180.000 0.0 1 +7TR sp2_sp3_10 H34 CAC OBD CBI -60.000 20.0 3 +7TR const_19 CBI CAP CAR CBL 0.000 0.0 1 +7TR sp2_sp2_4 NBP CBF OBE CBJ 180.000 5.0 2 +7TR sp2_sp2_5 CAM CBJ OBE CBF 180.000 5.0 2 +7TR const_20 CAK CAM CBJ OBE 180.000 0.0 1 +7TR const_21 CAL CAN CBJ OBE 180.000 0.0 1 +7TR const_22 CBH CAL CAN CBJ 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -428,90 +519,122 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -7TR chir_1 CBO NBR CBB CAY negative -7TR chir_2 NBR SBT CBO CAZ negative -7TR chir_3 SBT OAG OAH NBR both +7TR chir_1 CBO NBR CBB CAY negative +7TR chir_2 NBR SBT CBO CAZ both +7TR chir_3 SBT OAG OAH NBR both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -7TR plan-1 CAK 0.020 -7TR plan-1 CAL 0.020 -7TR plan-1 CAM 0.020 -7TR plan-1 CAN 0.020 -7TR plan-1 CAY 0.020 -7TR plan-1 CBH 0.020 -7TR plan-1 CBJ 0.020 -7TR plan-1 H11 0.020 -7TR plan-1 H12 0.020 -7TR plan-1 H13 0.020 -7TR plan-1 H14 0.020 -7TR plan-1 OBE 0.020 -7TR plan-2 CAD 0.020 -7TR plan-2 CAT 0.020 -7TR plan-2 CAU 0.020 -7TR plan-2 CBA 0.020 -7TR plan-2 CBM 0.020 -7TR plan-2 H22 0.020 -7TR plan-2 H23 0.020 -7TR plan-2 NBC 0.020 -7TR plan-2 NBS 0.020 -7TR plan-3 CAI 0.020 -7TR plan-3 CAJ 0.020 -7TR plan-3 CAS 0.020 -7TR plan-3 CAV 0.020 -7TR plan-3 CAZ 0.020 -7TR plan-3 CBG 0.020 -7TR plan-3 CBK 0.020 -7TR plan-3 CBN 0.020 -7TR plan-3 H27 0.020 -7TR plan-3 H28 0.020 -7TR plan-3 H29 0.020 -7TR plan-3 NBQ 0.020 -7TR plan-4 CAO 0.020 -7TR plan-4 CAP 0.020 -7TR plan-4 CAQ 0.020 -7TR plan-4 CAR 0.020 -7TR plan-4 CBI 0.020 -7TR plan-4 CBL 0.020 -7TR plan-4 H32 0.020 -7TR plan-4 H33 0.020 -7TR plan-4 H37 0.020 -7TR plan-4 H38 0.020 -7TR plan-4 OBD 0.020 -7TR plan-4 SBT 0.020 -7TR plan-5 CAW 0.020 -7TR plan-5 CAX 0.020 -7TR plan-5 CBF 0.020 -7TR plan-5 NBP 0.020 -7TR plan-6 CBF 0.020 -7TR plan-6 NBP 0.020 -7TR plan-6 OAF 0.020 -7TR plan-6 OBE 0.020 -7TR plan-7 CBA 0.020 -7TR plan-7 CBB 0.020 -7TR plan-7 CBN 0.020 -7TR plan-7 NBQ 0.020 +7TR plan-1 CAK 0.020 +7TR plan-1 CAL 0.020 +7TR plan-1 CAM 0.020 +7TR plan-1 CAN 0.020 +7TR plan-1 CAY 0.020 +7TR plan-1 CBH 0.020 +7TR plan-1 CBJ 0.020 +7TR plan-1 H11 0.020 +7TR plan-1 H12 0.020 +7TR plan-1 H13 0.020 +7TR plan-1 H14 0.020 +7TR plan-1 OBE 0.020 +7TR plan-2 CAD 0.020 +7TR plan-2 CAT 0.020 +7TR plan-2 CAU 0.020 +7TR plan-2 CBA 0.020 +7TR plan-2 CBM 0.020 +7TR plan-2 H22 0.020 +7TR plan-2 H23 0.020 +7TR plan-2 NBC 0.020 +7TR plan-2 NBS 0.020 +7TR plan-3 CAI 0.020 +7TR plan-3 CAJ 0.020 +7TR plan-3 CAS 0.020 +7TR plan-3 CAV 0.020 +7TR plan-3 CAZ 0.020 +7TR plan-3 CBG 0.020 +7TR plan-3 CBK 0.020 +7TR plan-3 CBN 0.020 +7TR plan-3 H27 0.020 +7TR plan-3 H28 0.020 +7TR plan-3 H29 0.020 +7TR plan-3 NBQ 0.020 +7TR plan-4 CAO 0.020 +7TR plan-4 CAP 0.020 +7TR plan-4 CAQ 0.020 +7TR plan-4 CAR 0.020 +7TR plan-4 CBI 0.020 +7TR plan-4 CBL 0.020 +7TR plan-4 H32 0.020 +7TR plan-4 H33 0.020 +7TR plan-4 H37 0.020 +7TR plan-4 H38 0.020 +7TR plan-4 OBD 0.020 +7TR plan-4 SBT 0.020 +7TR plan-5 CAW 0.020 +7TR plan-5 CAX 0.020 +7TR plan-5 CBF 0.020 +7TR plan-5 NBP 0.020 +7TR plan-6 CBF 0.020 +7TR plan-6 NBP 0.020 +7TR plan-6 OAF 0.020 +7TR plan-6 OBE 0.020 +7TR plan-7 CBA 0.020 +7TR plan-7 CBB 0.020 +7TR plan-7 CBN 0.020 +7TR plan-7 NBQ 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7TR ring-1 CBJ YES +7TR ring-1 CAN YES +7TR ring-1 CAL YES +7TR ring-1 CAM YES +7TR ring-1 CAK YES +7TR ring-1 CBH YES +7TR ring-2 CBM YES +7TR ring-2 CAT YES +7TR ring-2 NBC YES +7TR ring-2 CAU YES +7TR ring-2 NBS YES +7TR ring-3 CBN YES +7TR ring-3 CAS YES +7TR ring-3 CAJ YES +7TR ring-3 CBG YES +7TR ring-3 CAV YES +7TR ring-3 CBK YES +7TR ring-4 CBL YES +7TR ring-4 CAQ YES +7TR ring-4 CAO YES +7TR ring-4 CBI YES +7TR ring-4 CAP YES +7TR ring-4 CAR YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -7TR SMILES ACDLabs 12.01 O=C(Oc1ccc(cc1)CC2N(Cc4cc(C#N)ccc4N(C2)Cc3cncn3C)S(=O)(=O)c5ccc(OC)cc5)N(CC)CC -7TR InChI InChI 1.03 InChI=1S/C34H38N6O5S/c1-5-38(6-2)34(41)45-31-10-7-25(8-11-31)18-28-22-39(23-29-20-36-24-37(29)3)33-16-9-26(19-35)17-27(33)21-40(28)46(42,43)32-14-12-30(44-4)13-15-32/h7-17,20,24,28H,5-6,18,21-23H2,1-4H3/t28-/m1/s1 -7TR InChIKey InChI 1.03 IQZAPWUUBMPSLO-MUUNZHRXSA-N -7TR SMILES_CANONICAL CACTVS 3.370 CCN(CC)C(=O)Oc1ccc(C[C@@H]2CN(Cc3cncn3C)c4ccc(cc4CN2[S](=O)(=O)c5ccc(OC)cc5)C#N)cc1 -7TR SMILES CACTVS 3.370 CCN(CC)C(=O)Oc1ccc(C[CH]2CN(Cc3cncn3C)c4ccc(cc4CN2[S](=O)(=O)c5ccc(OC)cc5)C#N)cc1 -7TR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CCN(CC)C(=O)Oc1ccc(cc1)C[C@@H]2CN(c3ccc(cc3CN2S(=O)(=O)c4ccc(cc4)OC)C#N)Cc5cncn5C -7TR SMILES "OpenEye OEToolkits" 1.7.6 CCN(CC)C(=O)Oc1ccc(cc1)CC2CN(c3ccc(cc3CN2S(=O)(=O)c4ccc(cc4)OC)C#N)Cc5cncn5C +7TR SMILES ACDLabs 12.01 "O=C(Oc1ccc(cc1)CC2N(Cc4cc(C#N)ccc4N(C2)Cc3cncn3C)S(=O)(=O)c5ccc(OC)cc5)N(CC)CC" +7TR InChI InChI 1.03 "InChI=1S/C34H38N6O5S/c1-5-38(6-2)34(41)45-31-10-7-25(8-11-31)18-28-22-39(23-29-20-36-24-37(29)3)33-16-9-26(19-35)17-27(33)21-40(28)46(42,43)32-14-12-30(44-4)13-15-32/h7-17,20,24,28H,5-6,18,21-23H2,1-4H3/t28-/m1/s1" +7TR InChIKey InChI 1.03 IQZAPWUUBMPSLO-MUUNZHRXSA-N +7TR SMILES_CANONICAL CACTVS 3.370 "CCN(CC)C(=O)Oc1ccc(C[C@@H]2CN(Cc3cncn3C)c4ccc(cc4CN2[S](=O)(=O)c5ccc(OC)cc5)C#N)cc1" +7TR SMILES CACTVS 3.370 "CCN(CC)C(=O)Oc1ccc(C[CH]2CN(Cc3cncn3C)c4ccc(cc4CN2[S](=O)(=O)c5ccc(OC)cc5)C#N)cc1" +7TR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCN(CC)C(=O)Oc1ccc(cc1)C[C@@H]2CN(c3ccc(cc3CN2S(=O)(=O)c4ccc(cc4)OC)C#N)Cc5cncn5C" +7TR SMILES "OpenEye OEToolkits" 1.7.6 "CCN(CC)C(=O)Oc1ccc(cc1)CC2CN(c3ccc(cc3CN2S(=O)(=O)c4ccc(cc4)OC)C#N)Cc5cncn5C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7TR acedrg 243 "dictionary generator" -7TR acedrg_database 11 "data source" -7TR rdkit 2017.03.2 "Chemoinformatics tool" -7TR refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7TR acedrg 326 "dictionary generator" +7TR acedrg_database 12 "data source" +7TR rdkit 2023.03.3 "Chemoinformatics tool" +7TR servalcat 0.4.120 'optimization tool' diff --git a/7/7UR.cif b/7/7UR.cif index 1cc95e50c..c1c27fb2d 100644 --- a/7/7UR.cif +++ b/7/7UR.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,131 +7,188 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -7UR 7UR "4-[4-cyano-2-[[(2R)-2-(4-fluoranylnaphthalen-1-yl)propanoyl]amino]phenyl]butanoic acid" NON-POLYMER 50 30 . -# +7UR 7UR "4-[4-cyano-2-[[(2R)-2-(4-fluoranylnaphthalen-1-yl)propanoyl]amino]phenyl]butanoic acid" NON-POLYMER 50 30 . + data_comp_7UR -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7UR C10 C CR16 0 -45.865 -41.266 1.990 -7UR C15 C CR16 0 -46.505 -43.929 2.471 -7UR C17 C CH2 0 -44.579 -44.779 1.098 -7UR C20 C C 0 -42.713 -45.379 -1.570 -7UR C24 C CH3 0 -40.418 -40.749 0.674 -7UR C26 C CR16 0 -40.509 -42.585 -2.496 -7UR C28 C CR16 0 -40.248 -42.563 -4.888 -7UR F01 F F 0 -42.646 -39.100 -5.109 -7UR C02 C CR6 0 -42.386 -39.674 -3.897 -7UR C03 C CR16 0 -42.920 -39.093 -2.795 -7UR C04 C CR16 0 -42.666 -39.662 -1.530 -7UR C05 C CR6 0 -41.899 -40.800 -1.372 -7UR C06 C CH1 0 -41.661 -41.365 0.033 -7UR C07 C C 0 -42.869 -41.233 0.967 -7UR N08 N NH1 0 -43.957 -41.956 0.630 -7UR C09 C CR6 0 -45.077 -42.285 1.442 -7UR C11 C CR6 0 -46.964 -41.593 2.782 -7UR C12 C CSP 0 -47.767 -40.540 3.348 -7UR N13 N NSP 0 -48.389 -39.685 3.800 -7UR C14 C CR16 0 -47.285 -42.923 3.022 -7UR C16 C CR6 0 -45.392 -43.639 1.674 -7UR C18 C CH2 0 -44.945 -45.141 -0.337 -7UR C19 C CH2 0 -43.938 -46.071 -0.996 -7UR O21 O OC -1 -41.656 -45.407 -0.910 -7UR O22 O O 0 -42.821 -44.814 -2.677 -7UR O23 O O 0 -42.846 -40.503 1.960 -7UR C25 C CR66 0 -41.325 -41.414 -2.544 -7UR C27 C CR16 0 -39.991 -43.139 -3.632 -7UR C29 C CR16 0 -41.021 -41.443 -4.987 -7UR C30 C CR66 0 -41.578 -40.838 -3.832 -7UR H1 H H 0 -45.643 -40.370 1.827 -7UR H2 H H 0 -46.728 -44.830 2.638 -7UR H3 H H 0 -44.704 -45.573 1.661 -7UR H4 H H 0 -43.628 -44.541 1.130 -7UR H5 H H 0 -40.270 -41.150 1.549 -7UR H6 H H 0 -40.544 -39.789 0.774 -7UR H7 H H 0 -39.645 -40.916 0.107 -7UR H8 H H 0 -40.319 -42.991 -1.672 -7UR H9 H H 0 -39.885 -42.953 -5.666 -7UR H10 H H 0 -43.476 -38.286 -2.869 -7UR H11 H H 0 -43.036 -39.257 -0.764 -7UR H12 H H 0 -41.493 -42.325 -0.060 -7UR H13 H H 0 -43.999 -42.268 -0.185 -7UR H14 H H 0 -48.028 -43.144 3.555 -7UR H15 H H 0 -45.013 -44.315 -0.867 -7UR H16 H H 0 -45.829 -45.574 -0.340 -7UR H17 H H 0 -43.638 -46.732 -0.335 -7UR H18 H H 0 -44.385 -46.560 -1.719 -7UR H20 H H 0 -39.456 -43.914 -3.574 -7UR H21 H H 0 -41.183 -41.070 -5.832 +7UR C10 C1 C CR16 0 2.580 2.919 -0.219 +7UR C15 C2 C CR16 0 4.005 0.696 0.608 +7UR C17 C3 C CH2 0 1.995 -0.782 0.665 +7UR C20 C4 C C 0 1.249 -4.000 -1.446 +7UR C24 C5 C CH3 0 -2.958 3.080 -0.500 +7UR C26 C6 C CR16 0 -2.418 -0.918 -1.488 +7UR C28 C7 C CR16 0 -2.964 -3.208 -1.026 +7UR F01 F1 F F 0 -3.274 -2.332 3.047 +7UR C02 C8 C CR6 0 -2.953 -1.340 2.169 +7UR C03 C9 C CR16 0 -2.744 -0.106 2.664 +7UR C04 C10 C CR16 0 -2.409 0.937 1.785 +7UR C05 C11 C CR6 0 -2.297 0.745 0.428 +7UR C06 C12 C CH1 0 -1.914 1.955 -0.439 +7UR C07 C13 C C 0 -0.519 2.482 -0.070 +7UR N08 N1 N NH1 0 0.498 1.607 -0.239 +7UR C09 C14 C CR6 0 1.911 1.707 -0.053 +7UR C11 C15 C CR6 0 3.952 2.998 -0.020 +7UR C12 C16 C CSP 0 4.628 4.251 -0.240 +7UR N13 N2 N NSP 0 5.165 5.245 -0.415 +7UR C14 C17 C CR16 0 4.666 1.890 0.402 +7UR C16 C18 C CR6 0 2.627 0.571 0.402 +7UR C18 C19 C CH2 0 1.914 -1.704 -0.558 +7UR C19 C20 C CH2 0 1.223 -3.034 -0.275 +7UR O21 O1 O OC -1 2.160 -4.853 -1.488 +7UR O22 O2 O O 0 0.359 -3.899 -2.315 +7UR O23 O3 O O 0 -0.353 3.609 0.396 +7UR C25 C21 C CR66 0 -2.513 -0.581 -0.106 +7UR C27 C22 C CR16 0 -2.637 -2.190 -1.926 +7UR C29 C23 C CR16 0 -3.073 -2.945 0.304 +7UR C30 C24 C CR66 0 -2.850 -1.635 0.797 +7UR H1 H1 H H 0 2.105 3.669 -0.523 +7UR H2 H2 H H 0 4.494 -0.058 0.896 +7UR H3 H3 H H 0 2.502 -1.240 1.367 +7UR H4 H4 H H 0 1.092 -0.647 1.019 +7UR H5 H5 H H 0 -2.683 3.742 -1.156 +7UR H6 H6 H H 0 -3.041 3.504 0.371 +7UR H7 H7 H H 0 -3.818 2.707 -0.760 +7UR H8 H8 H H 0 -2.200 -0.262 -2.121 +7UR H9 H9 H H 0 -3.113 -4.084 -1.344 +7UR H10 H10 H H 0 -2.819 0.064 3.593 +7UR H11 H11 H H 0 -2.264 1.799 2.134 +7UR H12 H12 H H 0 -1.869 1.657 -1.370 +7UR H13 H13 H H 0 0.286 0.853 -0.634 +7UR H14 H14 H H 0 5.596 1.946 0.548 +7UR H15 H15 H H 0 1.429 -1.238 -1.271 +7UR H16 H16 H H 0 2.822 -1.878 -0.882 +7UR H17 H17 H H 0 1.653 -3.471 0.492 +7UR H18 H18 H H 0 0.287 -2.869 -0.032 +7UR H20 H20 H H 0 -2.566 -2.385 -2.847 +7UR H21 H21 H H 0 -3.293 -3.646 0.901 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7UR C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +7UR C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|N<3>} +7UR C17 C(C[6a]C[6a]2)(CCHH)(H)2 +7UR C20 C(CCHH)(O)2 +7UR C24 C(CC[6a]CH)(H)3 +7UR C26 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +7UR C28 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +7UR F01 F(C[6a]C[6a,6a]C[6a]) +7UR C02 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(F){2|H<1>,3|C<3>} +7UR C03 C[6a](C[6a]C[6a,6a]F)(C[6a]C[6a]H)(H){1|C<4>,2|C<3>} +7UR C04 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(H){1|F<1>,2|C<3>} +7UR C05 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCH){2|H<1>,3|C<3>} +7UR C06 C(C[6a]C[6a,6a]C[6a])(CH3)(CNO)(H) +7UR C07 C(CC[6a]CH)(NC[6a]H)(O) +7UR N08 N(C[6a]C[6a]2)(CCO)(H) +7UR C09 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCH){1|C<2>,1|C<3>,1|H<1>} +7UR C11 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|H<1>,1|N<3>} +7UR C12 C(C[6a]C[6a]2)(N) +7UR N13 N(CC[6a]) +7UR C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +7UR C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|H<1>} +7UR C18 C(CC[6a]HH)(CCHH)(H)2 +7UR C19 C(CCHH)(COO)(H)2 +7UR O21 O(CCO) +7UR O22 O(CCO) +7UR O23 O(CCN) +7UR C25 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){1|F<1>,2|C<3>,3|H<1>} +7UR C27 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +7UR C29 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|F<1>,1|H<1>,3|C<3>} +7UR C30 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]F)(C[6a]C[6a]H){1|C<4>,2|C<3>,3|H<1>} +7UR H1 H(C[6a]C[6a]2) +7UR H2 H(C[6a]C[6a]2) +7UR H3 H(CC[6a]CH) +7UR H4 H(CC[6a]CH) +7UR H5 H(CCHH) +7UR H6 H(CCHH) +7UR H7 H(CCHH) +7UR H8 H(C[6a]C[6a,6a]C[6a]) +7UR H9 H(C[6a]C[6a]2) +7UR H10 H(C[6a]C[6a]2) +7UR H11 H(C[6a]C[6a]2) +7UR H12 H(CC[6a]CC) +7UR H13 H(NC[6a]C) +7UR H14 H(C[6a]C[6a]2) +7UR H15 H(CCCH) +7UR H16 H(CCCH) +7UR H17 H(CCCH) +7UR H18 H(CCCH) +7UR H20 H(C[6a]C[6a]2) +7UR H21 H(C[6a]C[6a,6a]C[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7UR C28 C29 DOUBLE y 1.361 0.0115 1.361 0.0115 -7UR C28 C27 SINGLE y 1.402 0.0131 1.402 0.0131 -7UR C29 C30 SINGLE y 1.414 0.0100 1.414 0.0100 -7UR F01 C02 SINGLE n 1.366 0.0100 1.366 0.0100 -7UR C26 C27 DOUBLE y 1.363 0.0100 1.363 0.0100 -7UR C02 C30 SINGLE y 1.416 0.0100 1.416 0.0100 -7UR C25 C30 DOUBLE y 1.425 0.0100 1.425 0.0100 -7UR C02 C03 DOUBLE y 1.356 0.0100 1.356 0.0100 -7UR C26 C25 SINGLE y 1.419 0.0100 1.419 0.0100 -7UR C05 C25 SINGLE y 1.428 0.0100 1.428 0.0100 -7UR C03 C04 SINGLE y 1.406 0.0132 1.406 0.0132 -7UR C20 O22 DOUBLE n 1.247 0.0187 1.247 0.0187 -7UR C04 C05 DOUBLE y 1.371 0.0109 1.371 0.0109 -7UR C05 C06 SINGLE n 1.523 0.0100 1.523 0.0100 -7UR C20 C19 SINGLE n 1.519 0.0109 1.519 0.0109 -7UR C20 O21 SINGLE n 1.247 0.0187 1.247 0.0187 -7UR C18 C19 SINGLE n 1.520 0.0144 1.520 0.0144 -7UR C24 C06 SINGLE n 1.526 0.0113 1.526 0.0113 -7UR C06 C07 SINGLE n 1.526 0.0100 1.526 0.0100 -7UR C07 N08 SINGLE n 1.345 0.0100 1.345 0.0100 -7UR N08 C09 SINGLE n 1.419 0.0123 1.419 0.0123 -7UR C17 C18 SINGLE n 1.524 0.0200 1.524 0.0200 -7UR C07 O23 DOUBLE n 1.231 0.0100 1.231 0.0100 -7UR C10 C09 DOUBLE y 1.394 0.0130 1.394 0.0130 -7UR C09 C16 SINGLE y 1.395 0.0151 1.395 0.0151 -7UR C17 C16 SINGLE n 1.512 0.0101 1.512 0.0101 -7UR C10 C11 SINGLE y 1.392 0.0100 1.392 0.0100 -7UR C15 C16 DOUBLE y 1.394 0.0100 1.394 0.0100 -7UR C11 C12 SINGLE n 1.440 0.0100 1.440 0.0100 -7UR C11 C14 DOUBLE y 1.387 0.0100 1.387 0.0100 -7UR C12 N13 TRIPLE n 1.149 0.0200 1.149 0.0200 -7UR C15 C14 SINGLE y 1.383 0.0100 1.383 0.0100 -7UR C10 H1 SINGLE n 1.082 0.0130 0.937 0.0126 -7UR C15 H2 SINGLE n 1.082 0.0130 0.943 0.0173 -7UR C17 H3 SINGLE n 1.089 0.0100 0.981 0.0150 -7UR C17 H4 SINGLE n 1.089 0.0100 0.981 0.0150 -7UR C24 H5 SINGLE n 1.089 0.0100 0.973 0.0160 -7UR C24 H6 SINGLE n 1.089 0.0100 0.973 0.0160 -7UR C24 H7 SINGLE n 1.089 0.0100 0.973 0.0160 -7UR C26 H8 SINGLE n 1.082 0.0130 0.943 0.0180 -7UR C28 H9 SINGLE n 1.082 0.0130 0.944 0.0184 -7UR C03 H10 SINGLE n 1.082 0.0130 0.983 0.0200 -7UR C04 H11 SINGLE n 1.082 0.0130 0.944 0.0200 -7UR C06 H12 SINGLE n 1.089 0.0100 0.987 0.0200 -7UR N08 H13 SINGLE n 1.016 0.0100 0.874 0.0200 -7UR C14 H14 SINGLE n 1.082 0.0130 0.941 0.0168 -7UR C18 H15 SINGLE n 1.089 0.0100 0.984 0.0164 -7UR C18 H16 SINGLE n 1.089 0.0100 0.984 0.0164 -7UR C19 H17 SINGLE n 1.089 0.0100 0.981 0.0185 -7UR C19 H18 SINGLE n 1.089 0.0100 0.981 0.0185 -7UR C27 H20 SINGLE n 1.082 0.0130 0.944 0.0184 -7UR C29 H21 SINGLE n 1.082 0.0130 0.938 0.0105 +7UR C28 C29 DOUBLE y 1.362 0.0100 1.362 0.0100 +7UR C28 C27 SINGLE y 1.402 0.0144 1.402 0.0144 +7UR C29 C30 SINGLE y 1.415 0.0100 1.415 0.0100 +7UR F01 C02 SINGLE n 1.363 0.0100 1.363 0.0100 +7UR C26 C27 DOUBLE y 1.364 0.0106 1.364 0.0106 +7UR C02 C30 SINGLE y 1.408 0.0100 1.408 0.0100 +7UR C25 C30 DOUBLE y 1.424 0.0100 1.424 0.0100 +7UR C02 C03 DOUBLE y 1.351 0.0122 1.351 0.0122 +7UR C26 C25 SINGLE y 1.419 0.0100 1.419 0.0100 +7UR C05 C25 SINGLE y 1.432 0.0100 1.432 0.0100 +7UR C03 C04 SINGLE y 1.407 0.0131 1.407 0.0131 +7UR C20 O22 DOUBLE n 1.249 0.0161 1.249 0.0161 +7UR C04 C05 DOUBLE y 1.369 0.0100 1.369 0.0100 +7UR C05 C06 SINGLE n 1.523 0.0100 1.523 0.0100 +7UR C20 C19 SINGLE n 1.518 0.0135 1.518 0.0135 +7UR C20 O21 SINGLE n 1.249 0.0161 1.249 0.0161 +7UR C18 C19 SINGLE n 1.522 0.0100 1.522 0.0100 +7UR C24 C06 SINGLE n 1.525 0.0140 1.525 0.0140 +7UR C06 C07 SINGLE n 1.526 0.0100 1.526 0.0100 +7UR C07 N08 SINGLE n 1.343 0.0100 1.343 0.0100 +7UR N08 C09 SINGLE n 1.421 0.0100 1.421 0.0100 +7UR C17 C18 SINGLE n 1.521 0.0200 1.521 0.0200 +7UR C07 O23 DOUBLE n 1.228 0.0100 1.228 0.0100 +7UR C10 C09 DOUBLE y 1.390 0.0108 1.390 0.0108 +7UR C09 C16 SINGLE y 1.405 0.0108 1.405 0.0108 +7UR C17 C16 SINGLE n 1.511 0.0100 1.511 0.0100 +7UR C10 C11 SINGLE y 1.390 0.0100 1.390 0.0100 +7UR C15 C16 DOUBLE y 1.395 0.0106 1.395 0.0106 +7UR C11 C12 SINGLE n 1.441 0.0100 1.441 0.0100 +7UR C11 C14 DOUBLE y 1.389 0.0109 1.389 0.0109 +7UR C12 N13 TRIPLE n 1.143 0.0104 1.143 0.0104 +7UR C15 C14 SINGLE y 1.382 0.0101 1.382 0.0101 +7UR C10 H1 SINGLE n 1.085 0.0150 0.939 0.0132 +7UR C15 H2 SINGLE n 1.085 0.0150 0.944 0.0143 +7UR C17 H3 SINGLE n 1.092 0.0100 0.979 0.0139 +7UR C17 H4 SINGLE n 1.092 0.0100 0.979 0.0139 +7UR C24 H5 SINGLE n 1.092 0.0100 0.972 0.0164 +7UR C24 H6 SINGLE n 1.092 0.0100 0.972 0.0164 +7UR C24 H7 SINGLE n 1.092 0.0100 0.972 0.0164 +7UR C26 H8 SINGLE n 1.085 0.0150 0.943 0.0168 +7UR C28 H9 SINGLE n 1.085 0.0150 0.944 0.0200 +7UR C03 H10 SINGLE n 1.085 0.0150 0.948 0.0200 +7UR C04 H11 SINGLE n 1.085 0.0150 0.942 0.0100 +7UR C06 H12 SINGLE n 1.092 0.0100 0.991 0.0200 +7UR N08 H13 SINGLE n 1.013 0.0120 0.879 0.0200 +7UR C14 H14 SINGLE n 1.085 0.0150 0.943 0.0163 +7UR C18 H15 SINGLE n 1.092 0.0100 0.980 0.0174 +7UR C18 H16 SINGLE n 1.092 0.0100 0.980 0.0174 +7UR C19 H17 SINGLE n 1.092 0.0100 0.981 0.0172 +7UR C19 H18 SINGLE n 1.092 0.0100 0.981 0.0172 +7UR C27 H20 SINGLE n 1.085 0.0150 0.944 0.0200 +7UR C29 H21 SINGLE n 1.085 0.0150 0.947 0.0162 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -140,94 +196,95 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7UR C09 C10 C11 119.981 1.50 -7UR C09 C10 H1 119.514 1.50 -7UR C11 C10 H1 120.505 1.50 -7UR C16 C15 C14 120.892 1.50 -7UR C16 C15 H2 119.352 1.50 -7UR C14 C15 H2 119.756 1.50 -7UR C18 C17 C16 114.212 1.60 -7UR C18 C17 H3 108.665 1.50 -7UR C18 C17 H4 108.665 1.50 -7UR C16 C17 H3 108.763 1.50 -7UR C16 C17 H4 108.763 1.50 -7UR H3 C17 H4 107.745 1.50 -7UR O22 C20 C19 118.214 1.64 -7UR O22 C20 O21 123.571 1.50 -7UR C19 C20 O21 118.214 1.64 -7UR C06 C24 H5 109.459 1.84 -7UR C06 C24 H6 109.459 1.84 -7UR C06 C24 H7 109.459 1.84 -7UR H5 C24 H6 109.411 1.50 -7UR H5 C24 H7 109.411 1.50 -7UR H6 C24 H7 109.411 1.50 -7UR C27 C26 C25 121.025 1.50 -7UR C27 C26 H8 119.605 1.50 -7UR C25 C26 H8 119.369 1.50 -7UR C29 C28 C27 120.180 1.50 -7UR C29 C28 H9 119.938 1.50 -7UR C27 C28 H9 119.882 1.50 -7UR F01 C02 C30 119.021 1.50 -7UR F01 C02 C03 117.862 1.50 -7UR C30 C02 C03 123.117 1.50 -7UR C02 C03 C04 118.982 1.50 -7UR C02 C03 H10 120.923 1.50 -7UR C04 C03 H10 120.096 1.50 -7UR C03 C04 C05 121.292 1.50 -7UR C03 C04 H11 120.079 1.50 -7UR C05 C04 H11 118.629 1.50 -7UR C25 C05 C04 119.012 1.50 -7UR C25 C05 C06 120.260 1.50 -7UR C04 C05 C06 120.728 1.57 -7UR C05 C06 C24 112.825 1.76 -7UR C05 C06 C07 110.090 3.00 -7UR C05 C06 H12 107.562 1.50 -7UR C24 C06 C07 110.162 1.50 -7UR C24 C06 H12 108.168 1.50 -7UR C07 C06 H12 108.400 1.50 -7UR C06 C07 N08 116.073 1.50 -7UR C06 C07 O23 121.640 1.50 -7UR N08 C07 O23 122.287 1.50 -7UR C07 N08 C09 126.523 2.46 -7UR C07 N08 H13 117.594 1.50 -7UR C09 N08 H13 115.883 2.41 -7UR N08 C09 C10 120.501 3.00 -7UR N08 C09 C16 118.880 1.50 -7UR C10 C09 C16 120.618 1.78 -7UR C10 C11 C12 119.239 1.50 -7UR C10 C11 C14 120.822 1.50 -7UR C12 C11 C14 119.939 1.50 -7UR C11 C12 N13 177.968 1.50 -7UR C11 C14 C15 119.718 1.50 -7UR C11 C14 H14 120.404 1.50 -7UR C15 C14 H14 119.878 1.50 -7UR C09 C16 C17 122.180 2.37 -7UR C09 C16 C15 117.968 1.50 -7UR C17 C16 C15 119.852 1.50 -7UR C19 C18 C17 112.984 1.80 -7UR C19 C18 H15 108.915 1.50 -7UR C19 C18 H16 108.915 1.50 -7UR C17 C18 H15 108.763 1.50 -7UR C17 C18 H16 108.763 1.50 -7UR H15 C18 H16 107.749 1.50 -7UR C20 C19 C18 114.629 2.24 -7UR C20 C19 H17 108.404 1.50 -7UR C20 C19 H18 108.404 1.50 -7UR C18 C19 H17 108.844 1.50 -7UR C18 C19 H18 108.844 1.50 -7UR H17 C19 H18 107.521 1.50 -7UR C30 C25 C26 119.040 1.50 -7UR C30 C25 C05 119.444 1.50 -7UR C26 C25 C05 121.515 1.50 -7UR C28 C27 C26 120.180 1.50 -7UR C28 C27 H20 119.882 1.50 -7UR C26 C27 H20 119.938 1.50 -7UR C28 C29 C30 120.534 1.50 -7UR C28 C29 H21 119.764 1.50 -7UR C30 C29 H21 119.701 1.50 -7UR C29 C30 C02 122.806 1.50 -7UR C29 C30 C25 119.040 1.50 -7UR C02 C30 C25 118.154 1.50 +7UR C09 C10 C11 119.889 1.50 +7UR C09 C10 H1 119.503 1.50 +7UR C11 C10 H1 120.608 1.50 +7UR C16 C15 C14 120.919 1.50 +7UR C16 C15 H2 119.344 1.50 +7UR C14 C15 H2 119.737 1.50 +7UR C18 C17 C16 114.030 2.37 +7UR C18 C17 H3 108.648 1.50 +7UR C18 C17 H4 108.648 1.50 +7UR C16 C17 H3 108.778 1.50 +7UR C16 C17 H4 108.778 1.50 +7UR H3 C17 H4 107.667 2.49 +7UR O22 C20 C19 118.251 3.00 +7UR O22 C20 O21 123.498 1.82 +7UR C19 C20 O21 118.251 3.00 +7UR C06 C24 H5 109.484 3.00 +7UR C06 C24 H6 109.484 3.00 +7UR C06 C24 H7 109.484 3.00 +7UR H5 C24 H6 109.394 1.50 +7UR H5 C24 H7 109.394 1.50 +7UR H6 C24 H7 109.394 1.50 +7UR C27 C26 C25 121.167 1.50 +7UR C27 C26 H8 119.541 1.50 +7UR C25 C26 H8 119.293 1.50 +7UR C29 C28 C27 120.322 1.50 +7UR C29 C28 H9 119.854 1.50 +7UR C27 C28 H9 119.824 1.50 +7UR F01 C02 C30 119.038 1.50 +7UR F01 C02 C03 118.161 1.50 +7UR C30 C02 C03 122.801 1.50 +7UR C02 C03 C04 119.099 1.50 +7UR C02 C03 H10 120.866 1.50 +7UR C04 C03 H10 120.035 1.50 +7UR C03 C04 C05 121.263 1.50 +7UR C03 C04 H11 119.809 1.50 +7UR C05 C04 H11 118.929 1.50 +7UR C25 C05 C04 119.055 1.50 +7UR C25 C05 C06 120.430 1.50 +7UR C04 C05 C06 120.515 2.56 +7UR C05 C06 C24 112.748 3.00 +7UR C05 C06 C07 110.502 3.00 +7UR C05 C06 H12 107.006 1.50 +7UR C24 C06 C07 110.313 1.50 +7UR C24 C06 H12 108.115 3.00 +7UR C07 C06 H12 108.245 1.50 +7UR C06 C07 N08 115.639 1.50 +7UR C06 C07 O23 121.714 1.50 +7UR N08 C07 O23 122.647 1.50 +7UR C07 N08 C09 126.725 3.00 +7UR C07 N08 H13 117.092 1.68 +7UR C09 N08 H13 116.184 3.00 +7UR N08 C09 C10 121.516 1.50 +7UR N08 C09 C16 117.970 2.47 +7UR C10 C09 C16 120.514 2.96 +7UR C10 C11 C12 119.184 1.50 +7UR C10 C11 C14 120.942 1.50 +7UR C12 C11 C14 119.874 1.50 +7UR C11 C12 N13 180.000 3.00 +7UR C11 C14 C15 119.714 1.50 +7UR C11 C14 H14 120.382 1.50 +7UR C15 C14 H14 119.905 1.50 +7UR C09 C16 C17 122.121 3.00 +7UR C09 C16 C15 118.022 1.96 +7UR C17 C16 C15 119.857 1.50 +7UR C19 C18 C17 112.490 1.50 +7UR C19 C18 H15 109.046 1.50 +7UR C19 C18 H16 109.046 1.50 +7UR C17 C18 H15 108.746 2.13 +7UR C17 C18 H16 108.746 2.13 +7UR H15 C18 H16 107.589 2.31 +7UR C20 C19 C18 114.708 3.00 +7UR C20 C19 H17 108.472 1.50 +7UR C20 C19 H18 108.472 1.50 +7UR C18 C19 H17 109.448 1.50 +7UR C18 C19 H18 109.448 1.50 +7UR H17 C19 H18 107.541 1.92 +7UR C30 C25 C26 119.175 1.50 +7UR C30 C25 C05 119.598 1.50 +7UR C26 C25 C05 121.226 1.71 +7UR C28 C27 C26 120.322 1.50 +7UR C28 C27 H20 119.824 1.50 +7UR C26 C27 H20 119.854 1.50 +7UR C28 C29 C30 119.839 1.50 +7UR C28 C29 H21 120.014 1.50 +7UR C30 C29 H21 120.147 1.50 +7UR C29 C30 C02 122.641 3.00 +7UR C29 C30 C25 119.175 1.50 +7UR C02 C30 C25 118.184 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -238,33 +295,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7UR const_23 N08 C09 C10 C11 180.000 10.0 2 -7UR const_66 C09 C10 C11 C12 180.000 10.0 2 -7UR const_14 C03 C04 C05 C06 180.000 10.0 2 -7UR sp2_sp3_1 C25 C05 C06 C24 150.000 10.0 6 -7UR const_11 C06 C05 C25 C30 180.000 10.0 2 -7UR sp2_sp3_14 N08 C07 C06 C24 120.000 10.0 6 -7UR sp2_sp2_1 C06 C07 N08 C09 180.000 5.0 2 -7UR sp2_sp2_5 C10 C09 N08 C07 180.000 5.0 2 -7UR const_28 N08 C09 C16 C17 0.000 10.0 2 -7UR other_tor_1 N13 C12 C11 C10 90.000 10.0 1 -7UR const_39 C12 C11 C14 C15 180.000 10.0 2 -7UR const_33 C11 C14 C15 C16 0.000 10.0 2 -7UR const_30 C14 C15 C16 C17 180.000 10.0 2 -7UR sp3_sp3_1 C17 C18 C19 C20 180.000 10.0 3 -7UR const_sp2_sp2_5 C26 C25 C30 C29 0.000 5.0 2 -7UR const_54 C28 C29 C30 C02 180.000 10.0 2 -7UR sp2_sp3_20 C09 C16 C17 C18 -90.000 10.0 6 -7UR sp3_sp3_19 C16 C17 C18 C19 180.000 10.0 3 -7UR sp2_sp3_8 O22 C20 C19 C18 120.000 10.0 6 -7UR sp3_sp3_13 C07 C06 C24 H5 60.000 10.0 3 -7UR const_61 C30 C25 C26 C27 0.000 10.0 2 -7UR const_41 C25 C26 C27 C28 0.000 10.0 2 -7UR const_45 C26 C27 C28 C29 0.000 10.0 2 -7UR const_49 C27 C28 C29 C30 0.000 10.0 2 -7UR const_sp2_sp2_4 F01 C02 C30 C29 0.000 5.0 2 -7UR const_59 F01 C02 C03 C04 180.000 10.0 2 -7UR const_17 C02 C03 C04 C05 0.000 10.0 2 +7UR const_0 N08 C09 C10 C11 180.000 0.0 1 +7UR const_1 C09 C10 C11 C12 180.000 0.0 1 +7UR const_2 C03 C04 C05 C06 180.000 0.0 1 +7UR sp2_sp3_1 C25 C05 C06 C24 150.000 20.0 6 +7UR const_3 C06 C05 C25 C30 180.000 0.0 1 +7UR sp2_sp3_2 N08 C07 C06 C24 120.000 20.0 6 +7UR sp2_sp2_1 C06 C07 N08 C09 180.000 5.0 2 +7UR sp2_sp2_2 C10 C09 N08 C07 180.000 5.0 2 +7UR const_4 N08 C09 C16 C17 0.000 0.0 1 +7UR const_5 C12 C11 C14 C15 180.000 0.0 1 +7UR const_6 C11 C14 C15 C16 0.000 0.0 1 +7UR const_7 C14 C15 C16 C17 180.000 0.0 1 +7UR sp3_sp3_1 C17 C18 C19 C20 180.000 10.0 3 +7UR const_8 C26 C25 C30 C29 0.000 0.0 1 +7UR const_9 C28 C29 C30 C02 180.000 0.0 1 +7UR sp2_sp3_3 C09 C16 C17 C18 -90.000 20.0 6 +7UR sp3_sp3_2 C16 C17 C18 C19 180.000 10.0 3 +7UR sp2_sp3_4 O22 C20 C19 C18 120.000 20.0 6 +7UR sp3_sp3_3 C07 C06 C24 H5 60.000 10.0 3 +7UR const_10 C30 C25 C26 C27 0.000 0.0 1 +7UR const_11 C25 C26 C27 C28 0.000 0.0 1 +7UR const_12 C26 C27 C28 C29 0.000 0.0 1 +7UR const_13 C27 C28 C29 C30 0.000 0.0 1 +7UR const_14 F01 C02 C30 C29 0.000 0.0 1 +7UR const_15 F01 C02 C03 C04 180.000 0.0 1 +7UR const_16 C02 C03 C04 C05 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -273,72 +330,105 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -7UR chir_1 C06 C07 C05 C24 negative +7UR chir_1 C06 C07 C05 C24 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -7UR plan-1 C02 0.020 -7UR plan-1 C03 0.020 -7UR plan-1 C04 0.020 -7UR plan-1 C05 0.020 -7UR plan-1 C06 0.020 -7UR plan-1 C25 0.020 -7UR plan-1 C26 0.020 -7UR plan-1 C27 0.020 -7UR plan-1 C28 0.020 -7UR plan-1 C29 0.020 -7UR plan-1 C30 0.020 -7UR plan-1 F01 0.020 -7UR plan-1 H10 0.020 -7UR plan-1 H11 0.020 -7UR plan-1 H20 0.020 -7UR plan-1 H21 0.020 -7UR plan-1 H8 0.020 -7UR plan-1 H9 0.020 -7UR plan-2 C09 0.020 -7UR plan-2 C10 0.020 -7UR plan-2 C11 0.020 -7UR plan-2 C12 0.020 -7UR plan-2 C14 0.020 -7UR plan-2 C15 0.020 -7UR plan-2 C16 0.020 -7UR plan-2 C17 0.020 -7UR plan-2 H1 0.020 -7UR plan-2 H14 0.020 -7UR plan-2 H2 0.020 -7UR plan-2 N08 0.020 -7UR plan-3 C19 0.020 -7UR plan-3 C20 0.020 -7UR plan-3 O21 0.020 -7UR plan-3 O22 0.020 -7UR plan-4 C06 0.020 -7UR plan-4 C07 0.020 -7UR plan-4 N08 0.020 -7UR plan-4 O23 0.020 -7UR plan-5 C07 0.020 -7UR plan-5 C09 0.020 -7UR plan-5 H13 0.020 -7UR plan-5 N08 0.020 +7UR plan-1 C09 0.020 +7UR plan-1 C10 0.020 +7UR plan-1 C11 0.020 +7UR plan-1 C12 0.020 +7UR plan-1 C14 0.020 +7UR plan-1 C15 0.020 +7UR plan-1 C16 0.020 +7UR plan-1 C17 0.020 +7UR plan-1 H1 0.020 +7UR plan-1 H14 0.020 +7UR plan-1 H2 0.020 +7UR plan-1 N08 0.020 +7UR plan-2 C02 0.020 +7UR plan-2 C03 0.020 +7UR plan-2 C04 0.020 +7UR plan-2 C05 0.020 +7UR plan-2 C06 0.020 +7UR plan-2 C25 0.020 +7UR plan-2 C26 0.020 +7UR plan-2 C29 0.020 +7UR plan-2 C30 0.020 +7UR plan-2 F01 0.020 +7UR plan-2 H10 0.020 +7UR plan-2 H11 0.020 +7UR plan-3 C02 0.020 +7UR plan-3 C05 0.020 +7UR plan-3 C25 0.020 +7UR plan-3 C26 0.020 +7UR plan-3 C27 0.020 +7UR plan-3 C28 0.020 +7UR plan-3 C29 0.020 +7UR plan-3 C30 0.020 +7UR plan-3 H20 0.020 +7UR plan-3 H21 0.020 +7UR plan-3 H8 0.020 +7UR plan-3 H9 0.020 +7UR plan-4 C19 0.020 +7UR plan-4 C20 0.020 +7UR plan-4 O21 0.020 +7UR plan-4 O22 0.020 +7UR plan-5 C06 0.020 +7UR plan-5 C07 0.020 +7UR plan-5 N08 0.020 +7UR plan-5 O23 0.020 +7UR plan-6 C07 0.020 +7UR plan-6 C09 0.020 +7UR plan-6 H13 0.020 +7UR plan-6 N08 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7UR ring-1 C10 YES +7UR ring-1 C15 YES +7UR ring-1 C09 YES +7UR ring-1 C11 YES +7UR ring-1 C14 YES +7UR ring-1 C16 YES +7UR ring-2 C02 YES +7UR ring-2 C03 YES +7UR ring-2 C04 YES +7UR ring-2 C05 YES +7UR ring-2 C25 YES +7UR ring-2 C30 YES +7UR ring-3 C26 YES +7UR ring-3 C28 YES +7UR ring-3 C25 YES +7UR ring-3 C27 YES +7UR ring-3 C29 YES +7UR ring-3 C30 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -7UR InChI InChI 1.03 InChI=1S/C24H21FN2O3/c1-15(18-11-12-21(25)20-7-3-2-6-19(18)20)24(30)27-22-13-16(14-26)9-10-17(22)5-4-8-23(28)29/h2-3,6-7,9-13,15H,4-5,8H2,1H3,(H,27,30)(H,28,29)/t15-/m1/s1 -7UR InChIKey InChI 1.03 MTDIMKNAJUQTIO-OAHLLOKOSA-N -7UR SMILES_CANONICAL CACTVS 3.385 C[C@@H](C(=O)Nc1cc(ccc1CCCC(O)=O)C#N)c2ccc(F)c3ccccc23 -7UR SMILES CACTVS 3.385 C[CH](C(=O)Nc1cc(ccc1CCCC(O)=O)C#N)c2ccc(F)c3ccccc23 -7UR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C[C@H](c1ccc(c2c1cccc2)F)C(=O)Nc3cc(ccc3CCCC(=O)O)C#N -7UR SMILES "OpenEye OEToolkits" 2.0.6 CC(c1ccc(c2c1cccc2)F)C(=O)Nc3cc(ccc3CCCC(=O)O)C#N +7UR InChI InChI 1.03 "InChI=1S/C24H21FN2O3/c1-15(18-11-12-21(25)20-7-3-2-6-19(18)20)24(30)27-22-13-16(14-26)9-10-17(22)5-4-8-23(28)29/h2-3,6-7,9-13,15H,4-5,8H2,1H3,(H,27,30)(H,28,29)/t15-/m1/s1" +7UR InChIKey InChI 1.03 MTDIMKNAJUQTIO-OAHLLOKOSA-N +7UR SMILES_CANONICAL CACTVS 3.385 "C[C@@H](C(=O)Nc1cc(ccc1CCCC(O)=O)C#N)c2ccc(F)c3ccccc23" +7UR SMILES CACTVS 3.385 "C[CH](C(=O)Nc1cc(ccc1CCCC(O)=O)C#N)c2ccc(F)c3ccccc23" +7UR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](c1ccc(c2c1cccc2)F)C(=O)Nc3cc(ccc3CCCC(=O)O)C#N" +7UR SMILES "OpenEye OEToolkits" 2.0.6 "CC(c1ccc(c2c1cccc2)F)C(=O)Nc3cc(ccc3CCCC(=O)O)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7UR acedrg 243 "dictionary generator" -7UR acedrg_database 11 "data source" -7UR rdkit 2017.03.2 "Chemoinformatics tool" -7UR refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7UR acedrg 326 "dictionary generator" +7UR acedrg_database 12 "data source" +7UR rdkit 2023.03.3 "Chemoinformatics tool" +7UR servalcat 0.4.120 'optimization tool' diff --git a/7/7XN.cif b/7/7XN.cif index 073446d03..4e9e34db8 100644 --- a/7/7XN.cif +++ b/7/7XN.cif @@ -7,170 +7,245 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -7XN 7XN 5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-~{N}-[5-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]pyridin-3-yl]pyridine-3-sulfonamide NON-POLYMER 69 36 . +7XN 7XN "5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-~{N}-[5-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]pyridin-3-yl]pyridine-3-sulfonamide" NON-POLYMER 69 36 . data_comp_7XN loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7XN C10 C CR6 0 -8.228 -30.260 24.637 -7XN C13 C CR6 0 -9.571 -30.411 22.628 -7XN C20 C CR16 0 -10.980 -34.201 21.754 -7XN C26 C CR16 0 -8.659 -33.576 21.783 -7XN C28 C CSP 0 -7.052 -35.042 22.951 -7XN C01 C CH3 0 -12.851 -31.239 23.219 -7XN O05 O O2 0 -11.943 -30.170 22.907 -7XN C06 C CR6 0 -10.706 -30.212 23.435 -7XN N07 N NRD6 0 -10.625 -30.039 24.748 -7XN C08 C CR16 0 -9.415 -30.067 25.338 -7XN C11 C CR16 0 -8.329 -30.436 23.253 -7XN S14 S S3 0 -9.701 -30.633 20.881 -7XN O15 O O 0 -8.385 -30.618 20.321 -7XN O16 O O 0 -10.676 -29.715 20.378 -7XN N17 N NH1 0 -10.284 -32.132 20.627 -7XN C19 C CR6 0 -9.983 -33.297 21.389 -7XN N22 N NRD6 0 -10.729 -35.310 22.469 -7XN C23 C CR16 0 -9.467 -35.554 22.837 -7XN C25 C CR6 0 -8.389 -34.723 22.524 -7XN C29 C CSP 0 -5.945 -35.204 23.388 -7XN C30 C CH2 0 -4.616 -35.365 23.987 -7XN N33 N NT 0 -3.611 -34.511 23.362 -7XN C34 C CH2 0 -2.459 -34.257 24.237 -7XN C37 C CH2 0 -1.490 -33.302 23.581 -7XN N40 N NT 0 -0.995 -33.832 22.305 -7XN C41 C CH2 0 -2.142 -34.113 21.433 -7XN C44 C CH2 0 -3.119 -35.059 22.092 -7XN C47 C CH1 0 0.086 -32.990 21.718 -7XN C49 C CH3 0 0.368 -33.216 20.235 -7XN C53 C CH3 0 1.360 -33.118 22.547 -7XN C57 C CR6 0 -6.906 -30.284 25.325 -7XN C58 C CR16 0 -6.066 -31.332 25.195 -7XN C60 C CH2 0 -4.692 -31.316 25.818 -7XN O63 O O2 0 -4.251 -30.012 26.199 -7XN C64 C CH2 0 -5.253 -29.330 26.954 -7XN C67 C CH2 0 -6.521 -29.101 26.152 -7XN H1 H H 0 -11.878 -34.024 21.491 -7XN H2 H H 0 -7.958 -32.991 21.552 -7XN H3 H H 0 -13.072 -31.211 24.164 -7XN H4 H H 0 -12.435 -32.091 23.008 -7XN H5 H H 0 -13.662 -31.136 22.694 -7XN H6 H H 0 -9.368 -29.946 26.277 -7XN H7 H H 0 -7.546 -30.571 22.749 -7XN H8 H H 0 -10.829 -32.225 19.964 -7XN H9 H H 0 -9.294 -36.334 23.338 -7XN H10 H H 0 -4.341 -36.308 23.910 -7XN H11 H H 0 -4.677 -35.160 24.948 -7XN H13 H H 0 -2.767 -33.874 25.082 -7XN H14 H H 0 -2.005 -35.101 24.431 -7XN H15 H H 0 -0.743 -33.143 24.189 -7XN H16 H H 0 -1.937 -32.446 23.422 -7XN H18 H H 0 -1.835 -34.515 20.598 -7XN H19 H H 0 -2.597 -33.274 21.217 -7XN H20 H H 0 -3.872 -35.216 21.489 -7XN H21 H H 0 -2.678 -35.916 22.257 -7XN H22 H H 0 -0.224 -32.052 21.809 -7XN H23 H H 0 0.457 -34.169 20.062 -7XN H24 H H 0 1.192 -32.765 19.982 -7XN H25 H H 0 -0.364 -32.858 19.704 -7XN H26 H H 0 1.444 -34.030 22.877 -7XN H27 H H 0 1.319 -32.506 23.303 -7XN H28 H H 0 2.137 -32.901 22.004 -7XN H29 H H 0 -6.347 -32.086 24.704 -7XN H30 H H 0 -4.061 -31.690 25.184 -7XN H31 H H 0 -4.702 -31.887 26.602 -7XN H32 H H 0 -4.892 -28.454 27.251 -7XN H33 H H 0 -5.469 -29.863 27.764 -7XN H34 H H 0 -7.254 -28.890 26.761 -7XN H35 H H 0 -6.397 -28.334 25.562 +7XN C10 C1 C CR6 0 -6.846 -2.097 -0.034 +7XN C13 C2 C CR6 0 -4.423 -2.209 -0.228 +7XN C20 C3 C CR16 0 -0.184 -0.728 -2.756 +7XN C26 C4 C CR16 0 0.108 -0.427 -0.407 +7XN C28 C5 C CSP 0 2.228 0.511 0.411 +7XN C01 C6 C CH3 0 -3.400 -5.095 -2.229 +7XN O05 O1 O O 0 -3.391 -3.892 -1.436 +7XN C06 C7 C CR6 0 -4.563 -3.356 -1.003 +7XN N07 N1 N N20 0 -5.757 -3.858 -1.292 +7XN C08 C8 C CR16 0 -6.862 -3.255 -0.819 +7XN C11 C9 C CR16 0 -5.569 -1.604 0.263 +7XN S14 S1 S S3 0 -2.815 -1.557 0.151 +7XN O15 O2 O O 0 -2.968 -0.243 0.694 +7XN O16 O3 O O 0 -2.106 -2.545 0.904 +7XN N17 N2 N NH1 0 -2.014 -1.366 -1.257 +7XN C19 C10 C CR6 0 -0.697 -0.842 -1.466 +7XN N22 N3 N N20 0 1.036 -0.245 -3.015 +7XN C23 C11 C CR16 0 1.789 0.145 -1.986 +7XN C25 C12 C CR6 0 1.377 0.078 -0.661 +7XN C29 C13 C CSP 0 2.915 0.861 1.327 +7XN C30 C14 C CH2 0 3.781 1.290 2.450 +7XN N33 N4 N N30 0 5.144 1.713 2.100 +7XN C34 C15 C CH2 0 5.974 0.623 1.506 +7XN C37 C16 C CH2 0 7.401 1.079 1.277 +7XN N40 N5 N N30 0 7.444 2.307 0.430 +7XN C41 C17 C CH2 0 6.616 3.396 1.034 +7XN C44 C18 C CH2 0 5.189 2.937 1.250 +7XN C47 C19 C CH1 0 8.763 2.652 -0.189 +7XN C49 C20 C CH3 0 8.607 3.115 -1.642 +7XN C53 C21 C CH3 0 9.767 3.489 0.627 +7XN C57 C22 C CR6 0 -8.087 -1.433 0.507 +7XN C58 C23 C CR16 0 -8.055 -0.510 1.540 +7XN C60 C24 C CH2 0 -9.255 0.282 1.929 +7XN O63 O4 O O2 0 -10.307 0.259 0.957 +7XN C64 C25 C CH2 0 -10.614 -1.061 0.482 +7XN C67 C26 C CH2 0 -9.437 -1.750 -0.129 +7XN H1 H1 H H 0 -0.723 -1.007 -3.487 +7XN H2 H2 H H 0 -0.200 -0.485 0.480 +7XN H3 H3 H H 0 -3.825 -5.810 -1.727 +7XN H4 H4 H H 0 -2.487 -5.348 -2.443 +7XN H5 H5 H H 0 -3.894 -4.938 -3.051 +7XN H6 H6 H H 0 -7.690 -3.640 -1.041 +7XN H7 H7 H H 0 -5.484 -0.827 0.783 +7XN H8 H8 H H 0 -2.457 -1.614 -1.948 +7XN H9 H9 H H 0 2.650 0.486 -2.170 +7XN H10 H10 H H 0 3.331 2.022 2.926 +7XN H11 H11 H H 0 3.830 0.556 3.101 +7XN H13 H13 H H 0 5.980 -0.146 2.106 +7XN H14 H14 H H 0 5.590 0.338 0.655 +7XN H15 H15 H H 0 7.827 1.256 2.136 +7XN H16 H16 H H 0 7.893 0.358 0.842 +7XN H18 H18 H H 0 6.614 4.174 0.445 +7XN H19 H19 H H 0 6.999 3.668 1.889 +7XN H20 H20 H H 0 4.775 2.759 0.384 +7XN H21 H21 H H 0 4.688 3.654 1.682 +7XN H22 H22 H H 0 9.257 1.800 -0.315 +7XN H23 H23 H H 0 9.465 3.063 -2.098 +7XN H24 H24 H H 0 8.287 4.034 -1.661 +7XN H25 H25 H H 0 7.966 2.543 -2.097 +7XN H26 H26 H H 0 9.789 3.164 1.543 +7XN H27 H27 H H 0 9.497 4.423 0.623 +7XN H28 H28 H H 0 10.654 3.407 0.236 +7XN H29 H29 H H 0 -7.279 -0.384 2.058 +7XN H30 H30 H H 0 -8.980 1.211 2.073 +7XN H31 H31 H H 0 -9.597 -0.062 2.782 +7XN H32 H32 H H 0 -10.956 -1.604 1.227 +7XN H33 H33 H H 0 -11.328 -0.995 -0.189 +7XN H34 H34 H H 0 -9.587 -2.714 -0.073 +7XN H35 H35 H H 0 -9.392 -1.518 -1.078 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7XN C10 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(C[6]C[6]2){1|C<3>,1|S<4>,2|C<4>,3|H<1>} +7XN C13 C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(SNOO){2|C<3>} +7XN C20 C[6a](C[6a]C[6a]N)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +7XN C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|N<2>,2|H<1>} +7XN C28 C(C[6a]C[6a]2)(CC) +7XN C01 C(OC[6a])(H)3 +7XN O05 O(C[6a]C[6a]N[6a])(CH3) +7XN C06 C[6a](C[6a]C[6a]S)(N[6a]C[6a])(OC){1|C<3>,2|H<1>} +7XN N07 N[6a](C[6a]C[6a]H)(C[6a]C[6a]O){1|S<4>,2|C<3>} +7XN C08 C[6a](C[6a]C[6a]C[6])(N[6a]C[6a])(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +7XN C11 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +7XN S14 S(C[6a]C[6a]2)(NC[6a]H)(O)2 +7XN O15 O(SC[6a]NO) +7XN O16 O(SC[6a]NO) +7XN N17 N(C[6a]C[6a]2)(SC[6a]OO)(H) +7XN C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(NHS){1|C<2>,1|C<3>} +7XN N22 N[6a](C[6a]C[6a]H)2{1|C<2>,1|C<3>,1|N<3>} +7XN C23 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +7XN C25 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CC){1|C<3>,1|N<3>} +7XN C29 C(CN[6]HH)(CC[6a]) +7XN C30 C(N[6]C[6]2)(CC)(H)2 +7XN N33 N[6](C[6]C[6]HH)2(CCHH){1|N<3>,4|H<1>} +7XN C34 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +7XN C37 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +7XN N40 N[6](C[6]C[6]HH)2(CCCH){1|N<3>,4|H<1>} +7XN C41 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +7XN C44 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +7XN C47 C(N[6]C[6]2)(CH3)2(H) +7XN C49 C(CN[6]CH)(H)3 +7XN C53 C(CN[6]CH)(H)3 +7XN C57 C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]H){1|C<3>,1|N<2>,1|O<2>,6|H<1>} +7XN C58 C[6](C[6]C[6a]C[6])(C[6]O[6]HH)(H){1|C<4>,2|C<3>,2|H<1>} +7XN C60 C[6](C[6]C[6]H)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +7XN O63 O[6](C[6]C[6]HH)2{1|C<3>,3|H<1>} +7XN C64 C[6](C[6]C[6]HH)(O[6]C[6])(H)2{2|C<3>,2|H<1>} +7XN C67 C[6](C[6]C[6a]C[6])(C[6]O[6]HH)(H)2{1|C<4>,1|H<1>,2|C<3>} +7XN H1 H(C[6a]C[6a]N[6a]) +7XN H2 H(C[6a]C[6a]2) +7XN H3 H(CHHO) +7XN H4 H(CHHO) +7XN H5 H(CHHO) +7XN H6 H(C[6a]C[6a]N[6a]) +7XN H7 H(C[6a]C[6a]2) +7XN H8 H(NC[6a]S) +7XN H9 H(C[6a]C[6a]N[6a]) +7XN H10 H(CN[6]CH) +7XN H11 H(CN[6]CH) +7XN H13 H(C[6]C[6]N[6]H) +7XN H14 H(C[6]C[6]N[6]H) +7XN H15 H(C[6]C[6]N[6]H) +7XN H16 H(C[6]C[6]N[6]H) +7XN H18 H(C[6]C[6]N[6]H) +7XN H19 H(C[6]C[6]N[6]H) +7XN H20 H(C[6]C[6]N[6]H) +7XN H21 H(C[6]C[6]N[6]H) +7XN H22 H(CN[6]CC) +7XN H23 H(CCHH) +7XN H24 H(CCHH) +7XN H25 H(CCHH) +7XN H26 H(CCHH) +7XN H27 H(CCHH) +7XN H28 H(CCHH) +7XN H29 H(C[6]C[6]2) +7XN H30 H(C[6]C[6]O[6]H) +7XN H31 H(C[6]C[6]O[6]H) +7XN H32 H(C[6]C[6]O[6]H) +7XN H33 H(C[6]C[6]O[6]H) +7XN H34 H(C[6]C[6]2H) +7XN H35 H(C[6]C[6]2H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd 7XN S14 O16 DOUBLE n 1.430 0.0100 1.430 0.0100 -7XN C47 C49 SINGLE n 1.516 0.0148 1.516 0.0148 +7XN C47 C49 SINGLE n 1.517 0.0200 1.517 0.0200 7XN S14 O15 DOUBLE n 1.430 0.0100 1.430 0.0100 -7XN S14 N17 SINGLE n 1.627 0.0106 1.627 0.0106 -7XN C13 S14 SINGLE n 1.761 0.0110 1.761 0.0110 -7XN N17 C19 SINGLE n 1.422 0.0124 1.422 0.0124 -7XN C47 C53 SINGLE n 1.516 0.0148 1.516 0.0148 -7XN N40 C47 SINGLE n 1.480 0.0100 1.480 0.0100 -7XN N40 C41 SINGLE n 1.460 0.0100 1.460 0.0100 -7XN C41 C44 SINGLE n 1.509 0.0100 1.509 0.0100 -7XN C26 C19 SINGLE y 1.399 0.0159 1.399 0.0159 -7XN C20 C19 DOUBLE y 1.390 0.0107 1.390 0.0107 -7XN C37 N40 SINGLE n 1.460 0.0100 1.460 0.0100 -7XN C01 O05 SINGLE n 1.435 0.0110 1.435 0.0110 -7XN O05 C06 SINGLE n 1.344 0.0100 1.344 0.0100 -7XN C26 C25 DOUBLE y 1.389 0.0100 1.389 0.0100 -7XN C20 N22 SINGLE y 1.337 0.0105 1.337 0.0105 -7XN N33 C44 SINGLE n 1.466 0.0100 1.466 0.0100 -7XN C13 C06 DOUBLE y 1.395 0.0127 1.395 0.0127 -7XN C13 C11 SINGLE y 1.387 0.0100 1.387 0.0100 -7XN C06 N07 SINGLE y 1.318 0.0120 1.318 0.0120 -7XN C23 C25 SINGLE y 1.394 0.0100 1.394 0.0100 -7XN C28 C25 SINGLE n 1.439 0.0100 1.439 0.0100 -7XN N22 C23 DOUBLE y 1.333 0.0100 1.333 0.0100 -7XN C10 C11 DOUBLE y 1.396 0.0115 1.396 0.0115 -7XN C34 C37 SINGLE n 1.509 0.0100 1.509 0.0100 -7XN C28 C29 TRIPLE n 1.195 0.0100 1.195 0.0100 -7XN N33 C34 SINGLE n 1.466 0.0100 1.466 0.0100 -7XN C30 N33 SINGLE n 1.456 0.0100 1.456 0.0100 -7XN C29 C30 SINGLE n 1.466 0.0100 1.466 0.0100 -7XN N07 C08 DOUBLE y 1.341 0.0100 1.341 0.0100 -7XN C10 C08 SINGLE y 1.389 0.0104 1.389 0.0104 -7XN C10 C57 SINGLE n 1.490 0.0100 1.490 0.0100 -7XN C57 C58 DOUBLE n 1.344 0.0200 1.344 0.0200 -7XN C57 C67 SINGLE n 1.483 0.0200 1.483 0.0200 -7XN C58 C60 SINGLE n 1.507 0.0115 1.507 0.0115 -7XN C64 C67 SINGLE n 1.512 0.0123 1.512 0.0123 -7XN C60 O63 SINGLE n 1.425 0.0100 1.425 0.0100 -7XN O63 C64 SINGLE n 1.425 0.0100 1.425 0.0100 -7XN C20 H1 SINGLE n 1.082 0.0130 0.953 0.0200 -7XN C26 H2 SINGLE n 1.082 0.0130 0.942 0.0182 -7XN C01 H3 SINGLE n 1.089 0.0100 0.971 0.0157 -7XN C01 H4 SINGLE n 1.089 0.0100 0.971 0.0157 -7XN C01 H5 SINGLE n 1.089 0.0100 0.971 0.0157 -7XN C08 H6 SINGLE n 1.082 0.0130 0.948 0.0100 -7XN C11 H7 SINGLE n 1.082 0.0130 0.942 0.0177 -7XN N17 H8 SINGLE n 1.016 0.0100 0.863 0.0160 -7XN C23 H9 SINGLE n 1.082 0.0130 0.943 0.0200 -7XN C30 H10 SINGLE n 1.089 0.0100 0.984 0.0200 -7XN C30 H11 SINGLE n 1.089 0.0100 0.984 0.0200 -7XN C34 H13 SINGLE n 1.089 0.0100 0.978 0.0109 -7XN C34 H14 SINGLE n 1.089 0.0100 0.978 0.0109 -7XN C37 H15 SINGLE n 1.089 0.0100 0.978 0.0109 -7XN C37 H16 SINGLE n 1.089 0.0100 0.978 0.0109 -7XN C41 H18 SINGLE n 1.089 0.0100 0.978 0.0109 -7XN C41 H19 SINGLE n 1.089 0.0100 0.978 0.0109 -7XN C44 H20 SINGLE n 1.089 0.0100 0.978 0.0109 -7XN C44 H21 SINGLE n 1.089 0.0100 0.978 0.0109 -7XN C47 H22 SINGLE n 1.089 0.0100 0.991 0.0164 -7XN C49 H23 SINGLE n 1.089 0.0100 0.973 0.0146 -7XN C49 H24 SINGLE n 1.089 0.0100 0.973 0.0146 -7XN C49 H25 SINGLE n 1.089 0.0100 0.973 0.0146 -7XN C53 H26 SINGLE n 1.089 0.0100 0.973 0.0146 -7XN C53 H27 SINGLE n 1.089 0.0100 0.973 0.0146 -7XN C53 H28 SINGLE n 1.089 0.0100 0.973 0.0146 -7XN C58 H29 SINGLE n 1.082 0.0130 0.942 0.0158 -7XN C60 H30 SINGLE n 1.089 0.0100 0.970 0.0100 -7XN C60 H31 SINGLE n 1.089 0.0100 0.970 0.0100 -7XN C64 H32 SINGLE n 1.089 0.0100 0.993 0.0101 -7XN C64 H33 SINGLE n 1.089 0.0100 0.993 0.0101 -7XN C67 H34 SINGLE n 1.089 0.0100 0.976 0.0130 -7XN C67 H35 SINGLE n 1.089 0.0100 0.976 0.0130 +7XN S14 N17 SINGLE n 1.628 0.0112 1.628 0.0112 +7XN C13 S14 SINGLE n 1.772 0.0127 1.772 0.0127 +7XN N17 C19 SINGLE n 1.424 0.0131 1.424 0.0131 +7XN C47 C53 SINGLE n 1.517 0.0200 1.517 0.0200 +7XN N40 C47 SINGLE n 1.482 0.0100 1.482 0.0100 +7XN N40 C41 SINGLE n 1.465 0.0142 1.465 0.0142 +7XN C41 C44 SINGLE n 1.509 0.0132 1.509 0.0132 +7XN C26 C19 SINGLE y 1.391 0.0117 1.391 0.0117 +7XN C20 C19 DOUBLE y 1.389 0.0115 1.389 0.0115 +7XN C37 N40 SINGLE n 1.465 0.0142 1.465 0.0142 +7XN C01 O05 SINGLE n 1.436 0.0136 1.436 0.0136 +7XN O05 C06 SINGLE n 1.355 0.0100 1.355 0.0100 +7XN C26 C25 DOUBLE y 1.393 0.0100 1.393 0.0100 +7XN C20 N22 SINGLE y 1.335 0.0118 1.335 0.0118 +7XN N33 C44 SINGLE n 1.467 0.0134 1.467 0.0134 +7XN C13 C06 DOUBLE y 1.397 0.0200 1.397 0.0200 +7XN C13 C11 SINGLE y 1.386 0.0100 1.386 0.0100 +7XN C06 N07 SINGLE y 1.323 0.0137 1.323 0.0137 +7XN C23 C25 SINGLE y 1.393 0.0147 1.393 0.0147 +7XN C28 C25 SINGLE n 1.436 0.0100 1.436 0.0100 +7XN N22 C23 DOUBLE y 1.332 0.0176 1.332 0.0176 +7XN C10 C11 DOUBLE y 1.395 0.0100 1.395 0.0100 +7XN C34 C37 SINGLE n 1.509 0.0132 1.509 0.0132 +7XN C28 C29 TRIPLE n 1.198 0.0100 1.198 0.0100 +7XN N33 C34 SINGLE n 1.467 0.0134 1.467 0.0134 +7XN C30 N33 SINGLE n 1.457 0.0100 1.457 0.0100 +7XN C29 C30 SINGLE n 1.479 0.0100 1.479 0.0100 +7XN N07 C08 DOUBLE y 1.343 0.0100 1.343 0.0100 +7XN C10 C08 SINGLE y 1.389 0.0115 1.389 0.0115 +7XN C10 C57 SINGLE n 1.489 0.0100 1.489 0.0100 +7XN C57 C58 DOUBLE n 1.346 0.0200 1.346 0.0200 +7XN C57 C67 SINGLE n 1.484 0.0200 1.484 0.0200 +7XN C58 C60 SINGLE n 1.487 0.0100 1.487 0.0100 +7XN C64 C67 SINGLE n 1.489 0.0100 1.489 0.0100 +7XN C60 O63 SINGLE n 1.425 0.0108 1.425 0.0108 +7XN O63 C64 SINGLE n 1.411 0.0183 1.411 0.0183 +7XN C20 H1 SINGLE n 1.085 0.0150 0.950 0.0200 +7XN C26 H2 SINGLE n 1.085 0.0150 0.942 0.0176 +7XN C01 H3 SINGLE n 1.092 0.0100 0.971 0.0159 +7XN C01 H4 SINGLE n 1.092 0.0100 0.971 0.0159 +7XN C01 H5 SINGLE n 1.092 0.0100 0.971 0.0159 +7XN C08 H6 SINGLE n 1.085 0.0150 0.941 0.0105 +7XN C11 H7 SINGLE n 1.085 0.0150 0.942 0.0153 +7XN N17 H8 SINGLE n 1.013 0.0120 0.856 0.0200 +7XN C23 H9 SINGLE n 1.085 0.0150 0.944 0.0200 +7XN C30 H10 SINGLE n 1.092 0.0100 0.981 0.0158 +7XN C30 H11 SINGLE n 1.092 0.0100 0.981 0.0158 +7XN C34 H13 SINGLE n 1.092 0.0100 0.975 0.0100 +7XN C34 H14 SINGLE n 1.092 0.0100 0.975 0.0100 +7XN C37 H15 SINGLE n 1.092 0.0100 0.975 0.0100 +7XN C37 H16 SINGLE n 1.092 0.0100 0.975 0.0100 +7XN C41 H18 SINGLE n 1.092 0.0100 0.975 0.0100 +7XN C41 H19 SINGLE n 1.092 0.0100 0.975 0.0100 +7XN C44 H20 SINGLE n 1.092 0.0100 0.975 0.0100 +7XN C44 H21 SINGLE n 1.092 0.0100 0.975 0.0100 +7XN C47 H22 SINGLE n 1.092 0.0100 0.991 0.0164 +7XN C49 H23 SINGLE n 1.092 0.0100 0.972 0.0156 +7XN C49 H24 SINGLE n 1.092 0.0100 0.972 0.0156 +7XN C49 H25 SINGLE n 1.092 0.0100 0.972 0.0156 +7XN C53 H26 SINGLE n 1.092 0.0100 0.972 0.0156 +7XN C53 H27 SINGLE n 1.092 0.0100 0.972 0.0156 +7XN C53 H28 SINGLE n 1.092 0.0100 0.972 0.0156 +7XN C58 H29 SINGLE n 1.085 0.0150 0.944 0.0190 +7XN C60 H30 SINGLE n 1.092 0.0100 0.980 0.0117 +7XN C60 H31 SINGLE n 1.092 0.0100 0.980 0.0117 +7XN C64 H32 SINGLE n 1.092 0.0100 0.982 0.0104 +7XN C64 H33 SINGLE n 1.092 0.0100 0.982 0.0104 +7XN C67 H34 SINGLE n 1.092 0.0100 0.978 0.0164 +7XN C67 H35 SINGLE n 1.092 0.0100 0.978 0.0164 loop_ _chem_comp_angle.comp_id @@ -179,135 +254,135 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7XN C11 C10 C08 117.500 1.50 -7XN C11 C10 C57 121.286 1.50 -7XN C08 C10 C57 121.214 1.71 -7XN S14 C13 C06 120.734 1.50 -7XN S14 C13 C11 120.606 1.50 -7XN C06 C13 C11 118.659 1.61 -7XN C19 C20 N22 122.357 1.50 -7XN C19 C20 H1 118.956 1.50 -7XN N22 C20 H1 118.687 1.50 -7XN C19 C26 C25 119.922 1.50 -7XN C19 C26 H2 120.147 1.50 -7XN C25 C26 H2 119.932 1.50 -7XN C25 C28 C29 176.822 1.59 -7XN O05 C01 H3 109.390 1.50 -7XN O05 C01 H4 109.390 1.50 -7XN O05 C01 H5 109.390 1.50 -7XN H3 C01 H4 109.509 1.50 -7XN H3 C01 H5 109.509 1.50 -7XN H4 C01 H5 109.509 1.50 -7XN C01 O05 C06 117.471 1.50 -7XN O05 C06 C13 119.514 3.00 -7XN O05 C06 N07 117.995 2.62 -7XN C13 C06 N07 122.491 1.50 -7XN C06 N07 C08 117.562 1.50 -7XN N07 C08 C10 123.045 1.50 -7XN N07 C08 H6 118.526 1.50 -7XN C10 C08 H6 118.429 1.50 -7XN C13 C11 C10 120.742 1.50 -7XN C13 C11 H7 119.891 1.50 -7XN C10 C11 H7 119.367 1.50 -7XN O16 S14 O15 119.445 1.50 -7XN O16 S14 N17 106.760 2.22 -7XN O16 S14 C13 108.022 1.50 -7XN O15 S14 N17 106.760 2.22 -7XN O15 S14 C13 108.022 1.50 -7XN N17 S14 C13 106.766 1.50 -7XN S14 N17 C19 124.759 3.00 -7XN S14 N17 H8 117.445 1.95 -7XN C19 N17 H8 117.795 1.56 -7XN N17 C19 C26 119.635 2.41 -7XN N17 C19 C20 121.815 1.50 -7XN C26 C19 C20 118.550 1.50 -7XN C20 N22 C23 117.440 1.50 -7XN C25 C23 N22 123.996 1.50 -7XN C25 C23 H9 117.933 1.50 -7XN N22 C23 H9 118.071 1.50 -7XN C26 C25 C23 117.735 1.50 -7XN C26 C25 C28 121.079 1.50 -7XN C23 C25 C28 121.186 1.50 +7XN C11 C10 C08 117.911 1.50 +7XN C11 C10 C57 120.849 1.50 +7XN C08 C10 C57 121.239 3.00 +7XN S14 C13 C06 120.951 1.65 +7XN S14 C13 C11 120.841 1.50 +7XN C06 C13 C11 118.209 1.50 +7XN C19 C20 N22 122.342 1.50 +7XN C19 C20 H1 119.007 1.51 +7XN N22 C20 H1 118.650 1.50 +7XN C19 C26 C25 119.803 1.50 +7XN C19 C26 H2 120.207 1.50 +7XN C25 C26 H2 119.990 1.50 +7XN C25 C28 C29 180.000 3.00 +7XN O05 C01 H3 109.416 1.50 +7XN O05 C01 H4 109.416 1.50 +7XN O05 C01 H5 109.416 1.50 +7XN H3 C01 H4 109.501 1.55 +7XN H3 C01 H5 109.501 1.55 +7XN H4 C01 H5 109.501 1.55 +7XN C01 O05 C06 117.402 1.50 +7XN O05 C06 C13 118.267 3.00 +7XN O05 C06 N07 119.420 3.00 +7XN C13 C06 N07 122.313 2.23 +7XN C06 N07 C08 117.774 1.50 +7XN N07 C08 C10 122.862 1.50 +7XN N07 C08 H6 118.614 1.50 +7XN C10 C08 H6 118.524 1.50 +7XN C13 C11 C10 120.930 1.94 +7XN C13 C11 H7 119.814 1.50 +7XN C10 C11 H7 119.256 1.50 +7XN O16 S14 O15 119.362 1.50 +7XN O16 S14 N17 106.816 3.00 +7XN O16 S14 C13 107.997 1.50 +7XN O15 S14 N17 106.816 3.00 +7XN O15 S14 C13 107.997 1.50 +7XN N17 S14 C13 106.869 1.50 +7XN S14 N17 C19 125.592 3.00 +7XN S14 N17 H8 116.139 3.00 +7XN C19 N17 H8 118.270 3.00 +7XN N17 C19 C26 119.970 3.00 +7XN N17 C19 C20 121.433 3.00 +7XN C26 C19 C20 118.597 1.69 +7XN C20 N22 C23 117.456 1.50 +7XN C25 C23 N22 123.943 1.50 +7XN C25 C23 H9 118.074 1.50 +7XN N22 C23 H9 117.983 1.50 +7XN C26 C25 C23 117.858 1.50 +7XN C26 C25 C28 121.483 1.67 +7XN C23 C25 C28 120.659 1.67 7XN C28 C29 C30 180.000 3.00 -7XN N33 C30 C29 112.841 1.88 -7XN N33 C30 H10 109.332 1.50 -7XN N33 C30 H11 109.332 1.50 -7XN C29 C30 H10 108.990 1.50 -7XN C29 C30 H11 108.990 1.50 -7XN H10 C30 H11 107.179 1.50 -7XN C44 N33 C34 108.582 1.50 -7XN C44 N33 C30 111.908 1.50 -7XN C34 N33 C30 111.908 1.50 -7XN C37 C34 N33 110.891 1.50 -7XN C37 C34 H13 109.532 1.50 -7XN C37 C34 H14 109.532 1.50 -7XN N33 C34 H13 109.491 1.50 -7XN N33 C34 H14 109.491 1.50 -7XN H13 C34 H14 108.187 1.50 -7XN N40 C37 C34 110.745 1.50 -7XN N40 C37 H15 109.490 1.50 -7XN N40 C37 H16 109.490 1.50 -7XN C34 C37 H15 109.532 1.50 -7XN C34 C37 H16 109.532 1.50 -7XN H15 C37 H16 108.187 1.50 -7XN C47 N40 C41 111.960 2.41 -7XN C47 N40 C37 111.960 2.41 -7XN C41 N40 C37 109.128 1.50 -7XN N40 C41 C44 110.745 1.50 -7XN N40 C41 H18 109.490 1.50 -7XN N40 C41 H19 109.490 1.50 -7XN C44 C41 H18 109.532 1.50 -7XN C44 C41 H19 109.532 1.50 -7XN H18 C41 H19 108.187 1.50 -7XN C41 C44 N33 110.891 1.50 -7XN C41 C44 H20 109.532 1.50 -7XN C41 C44 H21 109.532 1.50 -7XN N33 C44 H20 109.491 1.50 -7XN N33 C44 H21 109.491 1.50 -7XN H20 C44 H21 108.187 1.50 -7XN C49 C47 C53 112.462 1.51 -7XN C49 C47 N40 111.668 2.75 -7XN C49 C47 H22 107.768 1.50 -7XN C53 C47 N40 111.668 2.75 -7XN C53 C47 H22 107.768 1.50 -7XN N40 C47 H22 106.953 1.98 -7XN C47 C49 H23 109.626 1.50 -7XN C47 C49 H24 109.626 1.50 -7XN C47 C49 H25 109.626 1.50 -7XN H23 C49 H24 109.406 1.50 -7XN H23 C49 H25 109.406 1.50 -7XN H24 C49 H25 109.406 1.50 -7XN C47 C53 H26 109.626 1.50 -7XN C47 C53 H27 109.626 1.50 -7XN C47 C53 H28 109.626 1.50 -7XN H26 C53 H27 109.406 1.50 -7XN H26 C53 H28 109.406 1.50 -7XN H27 C53 H28 109.406 1.50 -7XN C10 C57 C58 121.412 1.50 -7XN C10 C57 C67 117.897 1.50 -7XN C58 C57 C67 120.691 1.50 -7XN C57 C58 C60 122.133 3.00 -7XN C57 C58 H29 118.716 1.50 -7XN C60 C58 H29 119.151 1.79 -7XN C58 C60 O63 113.599 1.50 -7XN C58 C60 H30 108.630 1.50 -7XN C58 C60 H31 108.630 1.50 -7XN O63 C60 H30 109.058 1.50 -7XN O63 C60 H31 109.058 1.50 -7XN H30 C60 H31 108.004 1.50 -7XN C60 O63 C64 110.096 1.50 -7XN C67 C64 O63 111.542 1.50 -7XN C67 C64 H32 109.306 1.50 -7XN C67 C64 H33 109.306 1.50 -7XN O63 C64 H32 109.025 1.50 -7XN O63 C64 H33 109.025 1.50 -7XN H32 C64 H33 108.090 1.50 -7XN C57 C67 C64 112.021 2.38 -7XN C57 C67 H34 108.937 1.50 -7XN C57 C67 H35 108.937 1.50 -7XN C64 C67 H34 109.675 1.50 -7XN C64 C67 H35 109.675 1.50 -7XN H34 C67 H35 107.804 1.50 +7XN N33 C30 C29 114.705 1.50 +7XN N33 C30 H10 108.946 1.50 +7XN N33 C30 H11 108.946 1.50 +7XN C29 C30 H10 108.639 1.50 +7XN C29 C30 H11 108.639 1.50 +7XN H10 C30 H11 107.109 3.00 +7XN C44 N33 C34 108.598 1.50 +7XN C44 N33 C30 111.874 1.50 +7XN C34 N33 C30 111.874 1.50 +7XN C37 C34 N33 110.921 1.50 +7XN C37 C34 H13 109.518 1.50 +7XN C37 C34 H14 109.518 1.50 +7XN N33 C34 H13 109.441 1.50 +7XN N33 C34 H14 109.441 1.50 +7XN H13 C34 H14 108.210 1.50 +7XN N40 C37 C34 110.773 1.50 +7XN N40 C37 H15 109.544 1.50 +7XN N40 C37 H16 109.544 1.50 +7XN C34 C37 H15 109.518 1.50 +7XN C34 C37 H16 109.518 1.50 +7XN H15 C37 H16 108.210 1.50 +7XN C47 N40 C41 113.125 3.00 +7XN C47 N40 C37 113.125 3.00 +7XN C41 N40 C37 109.264 1.69 +7XN N40 C41 C44 110.773 1.50 +7XN N40 C41 H18 109.544 1.50 +7XN N40 C41 H19 109.544 1.50 +7XN C44 C41 H18 109.518 1.50 +7XN C44 C41 H19 109.518 1.50 +7XN H18 C41 H19 108.210 1.50 +7XN C41 C44 N33 110.921 1.50 +7XN C41 C44 H20 109.518 1.50 +7XN C41 C44 H21 109.518 1.50 +7XN N33 C44 H20 109.441 1.50 +7XN N33 C44 H21 109.441 1.50 +7XN H20 C44 H21 108.210 1.50 +7XN C49 C47 C53 113.519 3.00 +7XN C49 C47 N40 112.967 3.00 +7XN C49 C47 H22 106.659 3.00 +7XN C53 C47 N40 112.967 3.00 +7XN C53 C47 H22 106.659 3.00 +7XN N40 C47 H22 106.949 1.74 +7XN C47 C49 H23 109.559 1.50 +7XN C47 C49 H24 109.559 1.50 +7XN C47 C49 H25 109.559 1.50 +7XN H23 C49 H24 109.419 1.50 +7XN H23 C49 H25 109.419 1.50 +7XN H24 C49 H25 109.419 1.50 +7XN C47 C53 H26 109.559 1.50 +7XN C47 C53 H27 109.559 1.50 +7XN C47 C53 H28 109.559 1.50 +7XN H26 C53 H27 109.419 1.50 +7XN H26 C53 H28 109.419 1.50 +7XN H27 C53 H28 109.419 1.50 +7XN C10 C57 C58 121.555 1.50 +7XN C10 C57 C67 117.988 1.56 +7XN C58 C57 C67 120.457 1.50 +7XN C57 C58 C60 122.378 3.00 +7XN C57 C58 H29 119.080 2.26 +7XN C60 C58 H29 118.542 3.00 +7XN C58 C60 O63 114.110 1.50 +7XN C58 C60 H30 108.780 1.59 +7XN C58 C60 H31 108.780 1.59 +7XN O63 C60 H30 108.993 1.50 +7XN O63 C60 H31 108.993 1.50 +7XN H30 C60 H31 107.835 1.50 +7XN C60 O63 C64 110.040 1.60 +7XN C67 C64 O63 111.550 1.50 +7XN C67 C64 H32 109.385 1.50 +7XN C67 C64 H33 109.385 1.50 +7XN O63 C64 H32 109.151 1.50 +7XN O63 C64 H33 109.151 1.50 +7XN H32 C64 H33 108.107 1.50 +7XN C57 C67 C64 112.013 3.00 +7XN C57 C67 H34 108.824 1.50 +7XN C57 C67 H35 108.824 1.50 +7XN C64 C67 H34 109.329 1.50 +7XN C64 C67 H35 109.329 1.50 +7XN H34 C67 H35 107.762 1.50 loop_ _chem_comp_tor.comp_id @@ -319,43 +394,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7XN const_sp2_sp2_1 C08 C10 C11 C13 0.000 5.0 2 -7XN sp2_sp2_12 C11 C10 C57 C58 0.000 5.0 2 -7XN const_37 N07 C08 C10 C11 0.000 10.0 2 -7XN sp2_sp3_8 C19 N17 S14 O16 120.000 10.0 6 -7XN sp2_sp2_5 C26 C19 N17 S14 180.000 5.0 2 -7XN const_33 C25 C23 N22 C20 0.000 10.0 2 -7XN const_30 N22 C23 C25 C28 180.000 10.0 2 -7XN sp3_sp3_92 C28 C29 C30 N33 180.000 10.0 3 -7XN const_sp2_sp2_6 C10 C11 C13 S14 180.000 5.0 2 -7XN sp2_sp3_13 C06 C13 S14 O16 150.000 10.0 6 -7XN const_12 O05 C06 C13 S14 0.000 10.0 2 -7XN sp3_sp3_87 C29 C30 N33 C44 -60.000 10.0 3 -7XN sp3_sp3_81 C37 C34 N33 C30 -60.000 10.0 3 -7XN sp3_sp3_2 C41 C44 N33 C30 180.000 10.0 3 -7XN sp3_sp3_28 N33 C34 C37 N40 60.000 10.0 3 -7XN sp3_sp3_23 C34 C37 N40 C47 60.000 10.0 3 -7XN sp3_sp3_17 C44 C41 N40 C47 180.000 10.0 3 -7XN sp3_sp3_73 C49 C47 N40 C41 180.000 10.0 3 -7XN sp3_sp3_7 N40 C41 C44 N33 -60.000 10.0 3 -7XN sp3_sp3_55 C53 C47 C49 H23 60.000 10.0 3 -7XN sp3_sp3_61 C49 C47 C53 H26 180.000 10.0 3 -7XN const_19 N17 C19 C20 N22 180.000 10.0 2 -7XN const_35 C19 C20 N22 C23 0.000 10.0 2 -7XN sp2_sp2_3 C10 C57 C58 C60 180.000 5.0 2 -7XN sp2_sp3_22 C10 C57 C67 C64 180.000 10.0 6 -7XN sp2_sp3_1 C57 C58 C60 O63 0.000 10.0 6 -7XN sp3_sp3_37 C58 C60 O63 C64 60.000 10.0 3 -7XN sp3_sp3_40 C67 C64 O63 C60 -60.000 10.0 3 -7XN sp3_sp3_43 O63 C64 C67 C57 60.000 10.0 3 -7XN const_23 N17 C19 C26 C25 180.000 10.0 2 -7XN const_27 C28 C25 C26 C19 180.000 10.0 2 -7XN other_tor_1 C29 C28 C25 C26 90.000 10.0 1 -7XN other_tor_3 C25 C28 C29 C30 180.000 10.0 1 -7XN sp3_sp3_77 H3 C01 O05 C06 -60.000 10.0 3 -7XN sp2_sp2_9 C13 C06 O05 C01 180.000 5.0 2 -7XN const_14 O05 C06 N07 C08 180.000 10.0 2 -7XN const_15 C10 C08 N07 C06 0.000 10.0 2 +7XN const_0 C08 C10 C11 C13 0.000 0.0 1 +7XN sp2_sp2_1 C11 C10 C57 C58 0.000 5.0 2 +7XN const_1 N07 C08 C10 C11 0.000 0.0 1 +7XN sp2_sp3_1 C19 N17 S14 O16 120.000 20.0 6 +7XN sp2_sp2_2 C26 C19 N17 S14 180.000 5.0 2 +7XN const_2 C25 C23 N22 C20 0.000 0.0 1 +7XN const_3 N22 C23 C25 C28 180.000 0.0 1 +7XN const_4 C10 C11 C13 S14 180.000 0.0 1 +7XN sp2_sp3_2 C06 C13 S14 O16 150.000 20.0 6 +7XN const_5 O05 C06 C13 S14 0.000 0.0 1 +7XN sp3_sp3_1 C29 C30 N33 C44 -60.000 10.0 3 +7XN sp3_sp3_2 C37 C34 N33 C30 -60.000 10.0 3 +7XN sp3_sp3_3 C41 C44 N33 C30 180.000 10.0 3 +7XN sp3_sp3_4 N33 C34 C37 N40 60.000 10.0 3 +7XN sp3_sp3_5 C34 C37 N40 C47 60.000 10.0 3 +7XN sp3_sp3_6 C44 C41 N40 C47 180.000 10.0 3 +7XN sp3_sp3_7 C49 C47 N40 C41 180.000 10.0 3 +7XN sp3_sp3_8 N40 C41 C44 N33 -60.000 10.0 3 +7XN sp3_sp3_9 C53 C47 C49 H23 60.000 10.0 3 +7XN sp3_sp3_10 C49 C47 C53 H26 180.000 10.0 3 +7XN const_6 N17 C19 C20 N22 180.000 0.0 1 +7XN const_7 C19 C20 N22 C23 0.000 0.0 1 +7XN sp2_sp2_3 C10 C57 C58 C60 180.000 5.0 1 +7XN sp2_sp3_3 C10 C57 C67 C64 180.000 20.0 6 +7XN sp2_sp3_4 C57 C58 C60 O63 0.000 20.0 6 +7XN sp3_sp3_11 C58 C60 O63 C64 60.000 10.0 3 +7XN sp3_sp3_12 C67 C64 O63 C60 -60.000 10.0 3 +7XN sp3_sp3_13 O63 C64 C67 C57 60.000 10.0 3 +7XN const_8 N17 C19 C26 C25 180.000 0.0 1 +7XN const_9 C28 C25 C26 C19 180.000 0.0 1 +7XN sp2_sp3_5 H3 C01 O05 C06 -60.000 20.0 3 +7XN sp2_sp2_4 C13 C06 O05 C01 180.000 5.0 2 +7XN const_10 O05 C06 N07 C08 180.000 0.0 1 +7XN const_11 C10 C08 N07 C06 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -381,8 +453,8 @@ _chem_comp_plane_atom.dist_esd 7XN plan-1 C11 0.020 7XN plan-1 C13 0.020 7XN plan-1 C57 0.020 -7XN plan-1 H6 0.020 -7XN plan-1 H7 0.020 +7XN plan-1 H6 0.020 +7XN plan-1 H7 0.020 7XN plan-1 N07 0.020 7XN plan-1 O05 0.020 7XN plan-1 S14 0.020 @@ -392,13 +464,13 @@ _chem_comp_plane_atom.dist_esd 7XN plan-2 C25 0.020 7XN plan-2 C26 0.020 7XN plan-2 C28 0.020 -7XN plan-2 H1 0.020 -7XN plan-2 H2 0.020 -7XN plan-2 H9 0.020 +7XN plan-2 H1 0.020 +7XN plan-2 H2 0.020 +7XN plan-2 H9 0.020 7XN plan-2 N17 0.020 7XN plan-2 N22 0.020 7XN plan-3 C19 0.020 -7XN plan-3 H8 0.020 +7XN plan-3 H8 0.020 7XN plan-3 N17 0.020 7XN plan-3 S14 0.020 7XN plan-4 C10 0.020 @@ -410,25 +482,55 @@ _chem_comp_plane_atom.dist_esd 7XN plan-5 C60 0.020 7XN plan-5 H29 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7XN ring-1 C10 YES +7XN ring-1 C13 YES +7XN ring-1 C06 YES +7XN ring-1 N07 YES +7XN ring-1 C08 YES +7XN ring-1 C11 YES +7XN ring-2 C20 YES +7XN ring-2 C26 YES +7XN ring-2 C19 YES +7XN ring-2 N22 YES +7XN ring-2 C23 YES +7XN ring-2 C25 YES +7XN ring-3 N33 NO +7XN ring-3 C34 NO +7XN ring-3 C37 NO +7XN ring-3 N40 NO +7XN ring-3 C41 NO +7XN ring-3 C44 NO +7XN ring-4 C57 NO +7XN ring-4 C58 NO +7XN ring-4 C60 NO +7XN ring-4 O63 NO +7XN ring-4 C64 NO +7XN ring-4 C67 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -7XN InChI InChI 1.03 InChI=1S/C26H33N5O4S/c1-20(2)31-11-9-30(10-12-31)8-4-5-21-15-24(19-27-17-21)29-36(32,33)25-16-23(18-28-26(25)34-3)22-6-13-35-14-7-22/h6,15-20,29H,7-14H2,1-3H3 -7XN InChIKey InChI 1.03 WSRDHUWKQAFXNI-UHFFFAOYSA-N -7XN SMILES_CANONICAL CACTVS 3.385 COc1ncc(cc1[S](=O)(=O)Nc2cncc(c2)C#CCN3CCN(CC3)C(C)C)C4=CCOCC4 -7XN SMILES CACTVS 3.385 COc1ncc(cc1[S](=O)(=O)Nc2cncc(c2)C#CCN3CCN(CC3)C(C)C)C4=CCOCC4 -7XN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC(C)N1CCN(CC1)CC#Cc2cc(cnc2)NS(=O)(=O)c3cc(cnc3OC)C4=CCOCC4 -7XN SMILES "OpenEye OEToolkits" 2.0.7 CC(C)N1CCN(CC1)CC#Cc2cc(cnc2)NS(=O)(=O)c3cc(cnc3OC)C4=CCOCC4 +7XN InChI InChI 1.03 "InChI=1S/C26H33N5O4S/c1-20(2)31-11-9-30(10-12-31)8-4-5-21-15-24(19-27-17-21)29-36(32,33)25-16-23(18-28-26(25)34-3)22-6-13-35-14-7-22/h6,15-20,29H,7-14H2,1-3H3" +7XN InChIKey InChI 1.03 WSRDHUWKQAFXNI-UHFFFAOYSA-N +7XN SMILES_CANONICAL CACTVS 3.385 "COc1ncc(cc1[S](=O)(=O)Nc2cncc(c2)C#CCN3CCN(CC3)C(C)C)C4=CCOCC4" +7XN SMILES CACTVS 3.385 "COc1ncc(cc1[S](=O)(=O)Nc2cncc(c2)C#CCN3CCN(CC3)C(C)C)C4=CCOCC4" +7XN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)N1CCN(CC1)CC#Cc2cc(cnc2)NS(=O)(=O)c3cc(cnc3OC)C4=CCOCC4" +7XN SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)N1CCN(CC1)CC#Cc2cc(cnc2)NS(=O)(=O)c3cc(cnc3OC)C4=CCOCC4" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7XN acedrg 243 "dictionary generator" -7XN acedrg_database 11 "data source" -7XN rdkit 2017.03.2 "Chemoinformatics tool" -7XN refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7XN acedrg 326 "dictionary generator" +7XN acedrg_database 12 "data source" +7XN rdkit 2023.03.3 "Chemoinformatics tool" +7XN servalcat 0.4.120 'optimization tool' diff --git a/7/7Z0.cif b/7/7Z0.cif index c32cb3ac8..d38150876 100644 --- a/7/7Z0.cif +++ b/7/7Z0.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,122 +7,174 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -7Z0 7Z0 N-[2,4-bis(fluoranyl)-3-[2-(3-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]phenyl]-3-bromanyl-benzenesulfonamide NON-POLYMER 45 32 . -# +7Z0 7Z0 "N-[2,4-bis(fluoranyl)-3-[2-(3-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]phenyl]-3-bromanyl-benzenesulfonamide" NON-POLYMER 45 32 . + data_comp_7Z0 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7Z0 CAA C CH3 0 14.220 4.174 2.668 -7Z0 OAU O O2 0 13.986 3.183 3.682 -7Z0 CBC C CR5 0 12.922 2.387 3.499 -7Z0 CBE C CR56 0 12.031 2.016 4.514 -7Z0 CAP C CR16 0 11.884 2.272 5.886 -7Z0 NAR N NRD5 0 12.559 1.821 2.350 -7Z0 NAT N NR5 0 11.427 1.085 2.601 -7Z0 CBD C CR56 0 11.078 1.177 3.897 -7Z0 NAQ N NRD6 0 10.026 0.592 4.516 -7Z0 CAN C CR16 0 9.888 0.839 5.828 -7Z0 CAW C CR6 0 10.813 1.692 6.565 -7Z0 CAG C CSP 0 10.624 1.921 7.972 -7Z0 CAH C CSP 0 10.372 1.942 9.153 -7Z0 CBB C CR6 0 10.274 1.964 10.577 -7Z0 CAY C CR6 0 11.073 2.814 11.349 -7Z0 FAE F F 0 11.950 3.633 10.739 -7Z0 CAX C CR6 0 9.379 1.127 11.247 -7Z0 FAD F F 0 8.591 0.290 10.523 -7Z0 CAL C CR16 0 9.257 1.114 12.615 -7Z0 CAM C CR16 0 10.051 1.958 13.377 -7Z0 CBA C CR6 0 10.970 2.828 12.760 -7Z0 NAS N NH1 0 11.808 3.708 13.511 -7Z0 SBF S S3 0 11.547 4.319 15.000 -7Z0 OAB O O 0 12.421 5.443 15.131 -7Z0 OAC O O 0 11.669 3.229 15.917 -7Z0 CAZ C CR6 0 9.890 4.910 15.047 -7Z0 CAO C CR16 0 9.126 4.743 16.192 -7Z0 CAV C CR6 0 7.827 5.210 16.228 -7Z0 BR BR BR 0 6.790 4.969 17.801 -7Z0 CAJ C CR16 0 7.274 5.851 15.136 -7Z0 CAI C CR16 0 8.045 6.019 13.994 -7Z0 CAK C CR16 0 9.353 5.555 13.942 -7Z0 H1 H H 0 13.403 4.680 2.510 -7Z0 H2 H H 0 14.498 3.733 1.846 -7Z0 H3 H H 0 14.921 4.774 2.969 -7Z0 H4 H H 0 12.493 2.823 6.338 -7Z0 H5 H H 0 11.024 0.632 1.966 -7Z0 H6 H H 0 9.168 0.448 6.287 -7Z0 H7 H H 0 8.641 0.537 13.031 -7Z0 H8 H H 0 9.964 1.948 14.325 -7Z0 H9 H H 0 12.548 3.949 13.138 -7Z0 H10 H H 0 9.489 4.311 16.940 -7Z0 H11 H H 0 6.392 6.167 15.165 -7Z0 H12 H H 0 7.676 6.455 13.243 -7Z0 H13 H H 0 9.867 5.673 13.164 +7Z0 CAA C1 C CH3 0 14.549 4.095 2.633 +7Z0 OAU O1 O O 0 13.723 3.529 3.666 +7Z0 CBC C2 C CR5 0 12.786 2.602 3.397 +7Z0 CBE C3 C CR56 0 11.983 2.063 4.458 +7Z0 CAP C4 C CR16 0 11.863 2.224 5.837 +7Z0 NAR N1 N N20 0 12.430 2.043 2.245 +7Z0 NAT N2 N NH1 0 11.421 1.154 2.509 +7Z0 CBD C5 C CR56 0 11.121 1.135 3.824 +7Z0 NAQ N3 N N20 0 10.187 0.385 4.439 +7Z0 CAN C6 C CR16 0 10.077 0.544 5.759 +7Z0 CAW C7 C CR6 0 10.911 1.467 6.508 +7Z0 CAG C8 C CSP 0 10.739 1.590 7.927 +7Z0 CAH C9 C CSP 0 10.567 1.691 9.106 +7Z0 CBB C10 C CR6 0 10.326 1.814 10.505 +7Z0 CAY C11 C CR6 0 11.023 2.717 11.285 +7Z0 FAE F1 F F 0 11.952 3.494 10.688 +7Z0 CAX C12 C CR6 0 9.373 1.033 11.145 +7Z0 FAD F2 F F 0 8.666 0.134 10.424 +7Z0 CAL C13 C CR16 0 9.120 1.140 12.498 +7Z0 CAM C14 C CR16 0 9.837 2.056 13.251 +7Z0 CBA C15 C CR6 0 10.803 2.872 12.655 +7Z0 NAS N4 N NH1 0 11.584 3.837 13.368 +7Z0 SBF S1 S S3 0 11.492 4.327 14.922 +7Z0 OAB O2 O O 0 12.435 5.393 15.063 +7Z0 OAC O3 O O 0 11.637 3.158 15.734 +7Z0 CAZ C16 C CR6 0 9.881 4.992 15.151 +7Z0 CAO C17 C CR16 0 9.178 4.742 16.319 +7Z0 CAV C18 C CR6 0 7.915 5.272 16.482 +7Z0 BR BR1 BR BR 0 6.959 4.921 18.085 +7Z0 CAJ C19 C CR16 0 7.334 6.051 15.508 +7Z0 CAI C20 C CR16 0 8.040 6.299 14.347 +7Z0 CAK C21 C CR16 0 9.311 5.778 14.160 +7Z0 H1 H1 H H 0 15.052 3.388 2.205 +7Z0 H2 H2 H H 0 15.157 4.737 3.027 +7Z0 H3 H3 H H 0 13.985 4.536 1.981 +7Z0 H4 H4 H H 0 12.411 2.826 6.302 +7Z0 H5 H5 H H 0 11.045 0.678 1.869 +7Z0 H6 H6 H H 0 9.433 0.035 6.224 +7Z0 H7 H7 H H 0 8.468 0.595 12.905 +7Z0 H8 H8 H H 0 9.664 2.130 14.178 +7Z0 H9 H9 H H 0 12.204 4.230 12.925 +7Z0 H10 H10 H H 0 9.559 4.211 16.998 +7Z0 H11 H11 H H 0 6.473 6.408 15.630 +7Z0 H12 H12 H H 0 7.653 6.832 13.671 +7Z0 H13 H13 H H 0 9.780 5.952 13.368 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7Z0 CAA C(OC[5a])(H)3 +7Z0 OAU O(C[5a]C[5a,6a]N[5a])(CH3) +7Z0 CBC C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(OC){1|C<3>,1|N<2>,2|H<1>} +7Z0 CBE C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]O)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +7Z0 CAP C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(H){1|H<1>,1|N<3>,1|O<2>,2|N<2>} +7Z0 NAR N[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H){1|C<3>,1|N<2>} +7Z0 NAT N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(H){1|O<2>,2|C<3>} +7Z0 CBD C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H)(N[6a]C[6a]){1|C<3>,1|O<2>,2|H<1>} +7Z0 NAQ N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H){1|C<2>,1|H<1>,1|N<2>,2|C<3>} +7Z0 CAN C[6a](N[6a]C[5a,6a])(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<3>} +7Z0 CAW C[6a](C[6a]C[5a,6a]H)(C[6a]N[6a]H)(CC){2|C<3>} +7Z0 CAG C(C[6a]C[6a]2)(CC[6a]) +7Z0 CAH C(C[6a]C[6a]2)(CC[6a]) +7Z0 CBB C[6a](C[6a]C[6a]F)2(CC){1|C<3>,1|H<1>,1|N<3>} +7Z0 CAY C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(F){1|C<3>,1|F<1>,1|H<1>} +7Z0 FAE F(C[6a]C[6a]2) +7Z0 CAX C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|C<3>,1|F<1>,1|H<1>} +7Z0 FAD F(C[6a]C[6a]2) +7Z0 CAL C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|N<3>} +7Z0 CAM C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|F<1>} +7Z0 CBA C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(NHS){1|C<2>,1|C<3>,1|H<1>} +7Z0 NAS N(C[6a]C[6a]2)(SC[6a]OO)(H) +7Z0 SBF S(C[6a]C[6a]2)(NC[6a]H)(O)2 +7Z0 OAB O(SC[6a]NO) +7Z0 OAC O(SC[6a]NO) +7Z0 CAZ C[6a](C[6a]C[6a]H)2(SNOO){1|Br<1>,1|C<3>,1|H<1>} +7Z0 CAO C[6a](C[6a]C[6a]Br)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +7Z0 CAV C[6a](C[6a]C[6a]H)2(Br){1|C<3>,1|H<1>,1|S<4>} +7Z0 BR Br(C[6a]C[6a]2) +7Z0 CAJ C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +7Z0 CAI C[6a](C[6a]C[6a]H)2(H){1|Br<1>,1|C<3>,1|S<4>} +7Z0 CAK C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +7Z0 H1 H(CHHO) +7Z0 H2 H(CHHO) +7Z0 H3 H(CHHO) +7Z0 H4 H(C[6a]C[5a,6a]C[6a]) +7Z0 H5 H(N[5a]C[5a,6a]N[5a]) +7Z0 H6 H(C[6a]C[6a]N[6a]) +7Z0 H7 H(C[6a]C[6a]2) +7Z0 H8 H(C[6a]C[6a]2) +7Z0 H9 H(NC[6a]S) +7Z0 H10 H(C[6a]C[6a]2) +7Z0 H11 H(C[6a]C[6a]2) +7Z0 H12 H(C[6a]C[6a]2) +7Z0 H13 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7Z0 NAR NAT SINGLE y 1.371 0.0100 1.371 0.0100 -7Z0 CBC NAR DOUBLE y 1.322 0.0151 1.322 0.0151 -7Z0 CAA OAU SINGLE n 1.430 0.0147 1.430 0.0147 -7Z0 NAT CBD SINGLE y 1.347 0.0100 1.347 0.0100 -7Z0 OAU CBC SINGLE n 1.339 0.0100 1.339 0.0100 -7Z0 CBC CBE SINGLE y 1.401 0.0200 1.401 0.0200 -7Z0 CBE CBD DOUBLE y 1.412 0.0120 1.412 0.0120 -7Z0 CBD NAQ SINGLE y 1.348 0.0100 1.348 0.0100 -7Z0 CBE CAP SINGLE y 1.401 0.0104 1.401 0.0104 -7Z0 NAQ CAN DOUBLE y 1.332 0.0144 1.332 0.0144 -7Z0 CAP CAW DOUBLE y 1.392 0.0107 1.392 0.0107 -7Z0 CAN CAW SINGLE y 1.447 0.0174 1.447 0.0174 -7Z0 CAW CAG SINGLE n 1.437 0.0100 1.437 0.0100 -7Z0 CAG CAH TRIPLE n 1.196 0.0181 1.196 0.0181 -7Z0 CAH CBB SINGLE n 1.426 0.0100 1.426 0.0100 -7Z0 CAY FAE SINGLE n 1.346 0.0104 1.346 0.0104 -7Z0 CBB CAY DOUBLE y 1.393 0.0100 1.393 0.0100 -7Z0 CBB CAX SINGLE y 1.393 0.0100 1.393 0.0100 -7Z0 CAX FAD SINGLE n 1.357 0.0120 1.357 0.0120 -7Z0 CAY CBA SINGLE y 1.402 0.0163 1.402 0.0163 -7Z0 CAX CAL DOUBLE y 1.371 0.0100 1.371 0.0100 -7Z0 CBA NAS SINGLE n 1.422 0.0124 1.422 0.0124 -7Z0 CAM CBA DOUBLE y 1.396 0.0146 1.396 0.0146 -7Z0 CAL CAM SINGLE y 1.384 0.0100 1.384 0.0100 -7Z0 NAS SBF SINGLE n 1.627 0.0106 1.627 0.0106 -7Z0 CAI CAK DOUBLE y 1.383 0.0100 1.383 0.0100 -7Z0 CAZ CAK SINGLE y 1.384 0.0100 1.384 0.0100 -7Z0 SBF OAB DOUBLE n 1.430 0.0100 1.430 0.0100 -7Z0 SBF CAZ SINGLE n 1.758 0.0100 1.758 0.0100 -7Z0 SBF OAC DOUBLE n 1.430 0.0100 1.430 0.0100 -7Z0 CAJ CAI SINGLE y 1.378 0.0137 1.378 0.0137 -7Z0 CAZ CAO DOUBLE y 1.384 0.0100 1.384 0.0100 -7Z0 CAV CAJ DOUBLE y 1.377 0.0121 1.377 0.0121 -7Z0 CAO CAV SINGLE y 1.379 0.0100 1.379 0.0100 -7Z0 CAV BR SINGLE n 1.899 0.0100 1.899 0.0100 -7Z0 CAA H1 SINGLE n 1.089 0.0100 0.970 0.0170 -7Z0 CAA H2 SINGLE n 1.089 0.0100 0.970 0.0170 -7Z0 CAA H3 SINGLE n 1.089 0.0100 0.970 0.0170 -7Z0 CAP H4 SINGLE n 1.082 0.0130 0.937 0.0100 -7Z0 NAT H5 SINGLE n 1.016 0.0100 0.877 0.0200 -7Z0 CAN H6 SINGLE n 1.082 0.0130 0.939 0.0101 -7Z0 CAL H7 SINGLE n 1.082 0.0130 0.941 0.0159 -7Z0 CAM H8 SINGLE n 1.082 0.0130 0.954 0.0200 -7Z0 NAS H9 SINGLE n 1.016 0.0100 0.863 0.0160 -7Z0 CAO H10 SINGLE n 1.082 0.0130 0.938 0.0200 -7Z0 CAJ H11 SINGLE n 1.082 0.0130 0.938 0.0136 -7Z0 CAI H12 SINGLE n 1.082 0.0130 0.944 0.0165 -7Z0 CAK H13 SINGLE n 1.082 0.0130 0.940 0.0163 +7Z0 NAR NAT SINGLE y 1.368 0.0100 1.368 0.0100 +7Z0 CBC NAR DOUBLE y 1.326 0.0100 1.326 0.0100 +7Z0 CAA OAU SINGLE n 1.431 0.0200 1.431 0.0200 +7Z0 NAT CBD SINGLE y 1.349 0.0100 1.349 0.0100 +7Z0 OAU CBC SINGLE n 1.338 0.0156 1.338 0.0156 +7Z0 CBC CBE SINGLE y 1.440 0.0188 1.440 0.0188 +7Z0 CBE CBD DOUBLE y 1.418 0.0100 1.418 0.0100 +7Z0 CBD NAQ SINGLE y 1.346 0.0100 1.346 0.0100 +7Z0 CBE CAP SINGLE y 1.395 0.0114 1.395 0.0114 +7Z0 NAQ CAN DOUBLE y 1.331 0.0175 1.331 0.0175 +7Z0 CAP CAW DOUBLE y 1.390 0.0100 1.390 0.0100 +7Z0 CAN CAW SINGLE y 1.453 0.0200 1.453 0.0200 +7Z0 CAW CAG SINGLE n 1.435 0.0106 1.435 0.0106 +7Z0 CAG CAH TRIPLE n 1.196 0.0158 1.196 0.0158 +7Z0 CAH CBB SINGLE n 1.425 0.0100 1.425 0.0100 +7Z0 CAY FAE SINGLE n 1.350 0.0100 1.350 0.0100 +7Z0 CBB CAY DOUBLE y 1.388 0.0200 1.388 0.0200 +7Z0 CBB CAX SINGLE y 1.390 0.0100 1.390 0.0100 +7Z0 CAX FAD SINGLE n 1.352 0.0113 1.352 0.0113 +7Z0 CAY CBA SINGLE y 1.395 0.0116 1.395 0.0116 +7Z0 CAX CAL DOUBLE y 1.382 0.0181 1.382 0.0181 +7Z0 CBA NAS SINGLE n 1.424 0.0131 1.424 0.0131 +7Z0 CAM CBA DOUBLE y 1.394 0.0100 1.394 0.0100 +7Z0 CAL CAM SINGLE y 1.384 0.0100 1.384 0.0100 +7Z0 NAS SBF SINGLE n 1.628 0.0112 1.628 0.0112 +7Z0 CAI CAK DOUBLE y 1.384 0.0100 1.384 0.0100 +7Z0 CAZ CAK SINGLE y 1.386 0.0100 1.386 0.0100 +7Z0 SBF OAB DOUBLE n 1.430 0.0100 1.430 0.0100 +7Z0 SBF CAZ SINGLE n 1.755 0.0114 1.755 0.0114 +7Z0 SBF OAC DOUBLE n 1.430 0.0100 1.430 0.0100 +7Z0 CAJ CAI SINGLE y 1.378 0.0142 1.378 0.0142 +7Z0 CAZ CAO DOUBLE y 1.386 0.0100 1.386 0.0100 +7Z0 CAV CAJ DOUBLE y 1.377 0.0130 1.377 0.0130 +7Z0 CAO CAV SINGLE y 1.382 0.0100 1.382 0.0100 +7Z0 CAV BR SINGLE n 1.899 0.0100 1.899 0.0100 +7Z0 CAA H1 SINGLE n 1.092 0.0100 0.968 0.0174 +7Z0 CAA H2 SINGLE n 1.092 0.0100 0.968 0.0174 +7Z0 CAA H3 SINGLE n 1.092 0.0100 0.968 0.0174 +7Z0 CAP H4 SINGLE n 1.085 0.0150 0.938 0.0119 +7Z0 NAT H5 SINGLE n 1.013 0.0120 0.882 0.0200 +7Z0 CAN H6 SINGLE n 1.085 0.0150 0.943 0.0140 +7Z0 CAL H7 SINGLE n 1.085 0.0150 0.942 0.0164 +7Z0 CAM H8 SINGLE n 1.085 0.0150 0.947 0.0200 +7Z0 NAS H9 SINGLE n 1.013 0.0120 0.856 0.0200 +7Z0 CAO H10 SINGLE n 1.085 0.0150 0.943 0.0117 +7Z0 CAJ H11 SINGLE n 1.085 0.0150 0.940 0.0188 +7Z0 CAI H12 SINGLE n 1.085 0.0150 0.944 0.0172 +7Z0 CAK H13 SINGLE n 1.085 0.0150 0.937 0.0168 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -131,83 +182,84 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7Z0 OAU CAA H1 109.186 1.50 -7Z0 OAU CAA H2 109.186 1.50 -7Z0 OAU CAA H3 109.186 1.50 -7Z0 H1 CAA H2 109.716 1.50 -7Z0 H1 CAA H3 109.716 1.50 -7Z0 H2 CAA H3 109.716 1.50 -7Z0 CAA OAU CBC 115.093 1.50 -7Z0 NAR CBC OAU 124.559 3.00 -7Z0 NAR CBC CBE 109.565 1.50 -7Z0 OAU CBC CBE 125.876 3.00 -7Z0 CBC CBE CBD 106.480 1.50 -7Z0 CBC CBE CAP 135.557 3.00 -7Z0 CBD CBE CAP 117.962 1.50 -7Z0 CBE CAP CAW 119.113 1.50 -7Z0 CBE CAP H4 120.447 1.50 -7Z0 CAW CAP H4 120.440 1.50 -7Z0 NAT NAR CBC 105.742 1.50 -7Z0 NAR NAT CBD 110.591 1.50 -7Z0 NAR NAT H5 121.585 3.00 -7Z0 CBD NAT H5 127.824 2.37 -7Z0 NAT CBD CBE 107.621 1.50 -7Z0 NAT CBD NAQ 127.235 1.50 -7Z0 CBE CBD NAQ 125.144 1.50 -7Z0 CBD NAQ CAN 115.528 1.50 -7Z0 NAQ CAN CAW 122.384 1.50 -7Z0 NAQ CAN H6 118.734 1.50 -7Z0 CAW CAN H6 118.882 1.50 -7Z0 CAP CAW CAN 119.869 2.06 -7Z0 CAP CAW CAG 120.478 1.50 -7Z0 CAN CAW CAG 119.653 1.50 -7Z0 CAW CAG CAH 180.000 3.00 -7Z0 CAG CAH CBB 178.703 1.50 -7Z0 CAH CBB CAY 121.170 1.50 -7Z0 CAH CBB CAX 121.170 1.50 -7Z0 CAY CBB CAX 117.660 1.50 -7Z0 FAE CAY CBB 119.459 1.50 -7Z0 FAE CAY CBA 119.888 1.50 -7Z0 CBB CAY CBA 120.653 1.50 -7Z0 CBB CAX FAD 118.843 1.50 -7Z0 CBB CAX CAL 122.751 1.50 -7Z0 FAD CAX CAL 118.407 1.50 -7Z0 CAX CAL CAM 119.296 1.50 -7Z0 CAX CAL H7 120.352 1.50 -7Z0 CAM CAL H7 120.352 1.50 -7Z0 CBA CAM CAL 120.583 1.50 -7Z0 CBA CAM H8 119.807 1.50 -7Z0 CAL CAM H8 119.610 1.50 -7Z0 CAY CBA NAS 120.735 2.08 -7Z0 CAY CBA CAM 119.058 1.59 -7Z0 NAS CBA CAM 120.207 2.41 -7Z0 CBA NAS SBF 124.759 3.00 -7Z0 CBA NAS H9 117.795 1.56 -7Z0 SBF NAS H9 117.446 1.95 -7Z0 NAS SBF OAB 106.760 2.22 -7Z0 NAS SBF CAZ 106.694 1.50 -7Z0 NAS SBF OAC 106.760 2.22 -7Z0 OAB SBF CAZ 108.260 1.50 -7Z0 OAB SBF OAC 119.445 1.50 -7Z0 CAZ SBF OAC 108.260 1.50 -7Z0 CAK CAZ SBF 119.826 1.50 -7Z0 CAK CAZ CAO 120.499 1.50 -7Z0 SBF CAZ CAO 119.675 1.50 -7Z0 CAZ CAO CAV 120.583 1.50 -7Z0 CAZ CAO H10 119.652 1.50 -7Z0 CAV CAO H10 119.765 1.50 -7Z0 CAJ CAV CAO 121.129 1.50 -7Z0 CAJ CAV BR 119.515 1.50 -7Z0 CAO CAV BR 119.356 1.50 -7Z0 CAI CAJ CAV 118.598 1.50 -7Z0 CAI CAJ H11 120.711 1.50 -7Z0 CAV CAJ H11 120.690 1.50 -7Z0 CAK CAI CAJ 120.206 1.50 -7Z0 CAK CAI H12 119.888 1.50 -7Z0 CAJ CAI H12 119.906 1.50 -7Z0 CAI CAK CAZ 118.984 1.50 -7Z0 CAI CAK H13 120.499 1.50 -7Z0 CAZ CAK H13 120.518 1.50 +7Z0 OAU CAA H1 109.198 1.82 +7Z0 OAU CAA H2 109.198 1.82 +7Z0 OAU CAA H3 109.198 1.82 +7Z0 H1 CAA H2 109.741 2.20 +7Z0 H1 CAA H3 109.741 2.20 +7Z0 H2 CAA H3 109.741 2.20 +7Z0 CAA OAU CBC 116.171 3.00 +7Z0 NAR CBC OAU 127.875 3.00 +7Z0 NAR CBC CBE 109.595 1.50 +7Z0 OAU CBC CBE 122.530 3.00 +7Z0 CBC CBE CBD 106.555 3.00 +7Z0 CBC CBE CAP 135.688 3.00 +7Z0 CBD CBE CAP 117.757 1.50 +7Z0 CBE CAP CAW 118.869 1.50 +7Z0 CBE CAP H4 120.670 1.50 +7Z0 CAW CAP H4 120.461 1.50 +7Z0 NAT NAR CBC 106.157 1.50 +7Z0 NAR NAT CBD 110.300 1.50 +7Z0 NAR NAT H5 122.036 3.00 +7Z0 CBD NAT H5 127.664 3.00 +7Z0 NAT CBD CBE 107.394 1.50 +7Z0 NAT CBD NAQ 127.419 1.50 +7Z0 CBE CBD NAQ 125.187 1.50 +7Z0 CBD NAQ CAN 115.510 1.50 +7Z0 NAQ CAN CAW 122.454 1.50 +7Z0 NAQ CAN H6 118.696 1.50 +7Z0 CAW CAN H6 118.850 1.50 +7Z0 CAP CAW CAN 120.223 3.00 +7Z0 CAP CAW CAG 120.364 1.50 +7Z0 CAN CAW CAG 119.413 1.50 +7Z0 CAW CAG CAH 180.000 3.00 +7Z0 CAG CAH CBB 180.000 3.00 +7Z0 CAH CBB CAY 121.319 1.50 +7Z0 CAH CBB CAX 121.319 1.50 +7Z0 CAY CBB CAX 117.362 1.50 +7Z0 FAE CAY CBB 118.277 1.50 +7Z0 FAE CAY CBA 118.562 1.93 +7Z0 CBB CAY CBA 123.161 1.50 +7Z0 CBB CAX FAD 119.064 1.50 +7Z0 CBB CAX CAL 122.372 1.77 +7Z0 FAD CAX CAL 118.564 1.50 +7Z0 CAX CAL CAM 118.741 1.50 +7Z0 CAX CAL H7 120.607 1.50 +7Z0 CAM CAL H7 120.652 1.50 +7Z0 CBA CAM CAL 120.019 1.50 +7Z0 CBA CAM H8 120.060 1.50 +7Z0 CAL CAM H8 119.921 1.50 +7Z0 CAY CBA NAS 121.125 3.00 +7Z0 CAY CBA CAM 118.346 2.52 +7Z0 NAS CBA CAM 120.528 3.00 +7Z0 CBA NAS SBF 125.592 3.00 +7Z0 CBA NAS H9 118.270 3.00 +7Z0 SBF NAS H9 116.139 3.00 +7Z0 NAS SBF OAB 106.816 3.00 +7Z0 NAS SBF CAZ 106.770 1.50 +7Z0 NAS SBF OAC 106.816 3.00 +7Z0 OAB SBF CAZ 108.386 1.50 +7Z0 OAB SBF OAC 119.362 1.50 +7Z0 CAZ SBF OAC 108.386 1.50 +7Z0 CAK CAZ SBF 119.904 1.50 +7Z0 CAK CAZ CAO 120.374 1.50 +7Z0 SBF CAZ CAO 119.722 1.50 +7Z0 CAZ CAO CAV 120.417 1.50 +7Z0 CAZ CAO H10 119.743 1.50 +7Z0 CAV CAO H10 119.840 1.50 +7Z0 CAJ CAV CAO 121.739 1.50 +7Z0 CAJ CAV BR 119.170 1.50 +7Z0 CAO CAV BR 119.091 1.50 +7Z0 CAI CAJ CAV 118.448 1.50 +7Z0 CAI CAJ H11 120.793 1.50 +7Z0 CAV CAJ H11 120.760 1.50 +7Z0 CAK CAI CAJ 120.145 1.50 +7Z0 CAK CAI H12 119.917 1.50 +7Z0 CAJ CAI H12 119.937 1.50 +7Z0 CAI CAK CAZ 118.877 1.50 +7Z0 CAI CAK H13 120.561 1.50 +7Z0 CAZ CAK H13 120.561 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -218,36 +270,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7Z0 sp3_sp3_2 H1 CAA OAU CBC -60.000 10.0 3 -7Z0 other_tor_1 CAH CAG CAW CAP 90.000 10.0 1 -7Z0 other_tor_3 CAW CAG CAH CBB 180.000 10.0 1 -7Z0 other_tor_4 CAG CAH CBB CAY 90.000 10.0 1 -7Z0 const_24 FAE CAY CBB CAH 0.000 10.0 2 -7Z0 const_76 FAD CAX CBB CAH 0.000 10.0 2 -7Z0 const_28 FAE CAY CBA NAS 0.000 10.0 2 -7Z0 const_38 CAM CAL CAX FAD 180.000 10.0 2 -7Z0 const_33 CAX CAL CAM CBA 0.000 10.0 2 -7Z0 const_30 CAL CAM CBA NAS 180.000 10.0 2 -7Z0 sp2_sp2_1 NAR CBC OAU CAA 180.000 5.0 2 -7Z0 sp2_sp2_3 CAY CBA NAS SBF 180.000 5.0 2 -7Z0 sp2_sp3_2 CBA NAS SBF OAB 120.000 10.0 6 -7Z0 sp2_sp3_9 CAK CAZ SBF NAS 30.000 10.0 6 -7Z0 const_78 CAV CAO CAZ SBF 180.000 10.0 2 -7Z0 const_sp2_sp2_2 CAI CAK CAZ SBF 180.000 5.0 2 -7Z0 const_18 CAZ CAO CAV BR 180.000 10.0 2 -7Z0 const_14 CAI CAJ CAV BR 180.000 10.0 2 -7Z0 const_sp2_sp2_9 CAK CAI CAJ CAV 0.000 5.0 2 -7Z0 const_67 OAU CBC CBE CBD 180.000 10.0 2 -7Z0 const_58 OAU CBC NAR NAT 180.000 10.0 2 -7Z0 const_sp2_sp2_5 CAJ CAI CAK CAZ 0.000 5.0 2 -7Z0 const_70 CAW CAP CBE CBC 180.000 10.0 2 -7Z0 const_41 NAT CBD CBE CBC 0.000 10.0 2 -7Z0 const_54 CBE CAP CAW CAG 180.000 10.0 2 -7Z0 const_59 CBC NAR NAT CBD 0.000 10.0 2 -7Z0 const_61 CBE CBD NAT NAR 0.000 10.0 2 -7Z0 const_46 NAT CBD NAQ CAN 180.000 10.0 2 -7Z0 const_47 CAW CAN NAQ CBD 0.000 10.0 2 -7Z0 const_50 NAQ CAN CAW CAG 180.000 10.0 2 +7Z0 sp2_sp3_1 H1 CAA OAU CBC -60.000 20.0 3 +7Z0 const_0 FAE CAY CBB CAH 0.000 0.0 1 +7Z0 const_1 FAD CAX CBB CAH 0.000 0.0 1 +7Z0 const_2 FAE CAY CBA NAS 0.000 0.0 1 +7Z0 const_3 CAM CAL CAX FAD 180.000 0.0 1 +7Z0 const_4 CAX CAL CAM CBA 0.000 0.0 1 +7Z0 const_5 CAL CAM CBA NAS 180.000 0.0 1 +7Z0 sp2_sp2_1 NAR CBC OAU CAA 180.000 5.0 2 +7Z0 sp2_sp2_2 CAY CBA NAS SBF 180.000 5.0 2 +7Z0 sp2_sp3_2 CBA NAS SBF OAB 120.000 20.0 6 +7Z0 sp2_sp3_3 CAK CAZ SBF NAS 30.000 20.0 6 +7Z0 const_6 CAV CAO CAZ SBF 180.000 0.0 1 +7Z0 const_7 CAI CAK CAZ SBF 180.000 0.0 1 +7Z0 const_8 CAZ CAO CAV BR 180.000 0.0 1 +7Z0 const_9 CAI CAJ CAV BR 180.000 0.0 1 +7Z0 const_10 CAK CAI CAJ CAV 0.000 0.0 1 +7Z0 const_11 OAU CBC CBE CBD 180.000 0.0 1 +7Z0 const_12 OAU CBC NAR NAT 180.000 0.0 1 +7Z0 const_13 CAJ CAI CAK CAZ 0.000 0.0 1 +7Z0 const_14 CAW CAP CBE CBC 180.000 0.0 1 +7Z0 const_15 NAT CBD CBE CBC 0.000 0.0 1 +7Z0 const_16 CBE CAP CAW CAG 180.000 0.0 1 +7Z0 const_17 CBC NAR NAT CBD 0.000 0.0 1 +7Z0 const_18 CBE CBD NAT NAR 0.000 0.0 1 +7Z0 const_19 NAT CBD NAQ CAN 180.000 0.0 1 +7Z0 const_20 CAW CAN NAQ CBD 0.000 0.0 1 +7Z0 const_21 NAQ CAN CAW CAG 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -256,72 +306,110 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -7Z0 chir_1 SBF OAB OAC NAS both +7Z0 chir_1 SBF OAB OAC NAS both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -7Z0 plan-1 CAG 0.020 -7Z0 plan-1 CAN 0.020 -7Z0 plan-1 CAP 0.020 -7Z0 plan-1 CAW 0.020 -7Z0 plan-1 CBC 0.020 -7Z0 plan-1 CBD 0.020 -7Z0 plan-1 CBE 0.020 -7Z0 plan-1 H4 0.020 -7Z0 plan-1 H5 0.020 -7Z0 plan-1 H6 0.020 -7Z0 plan-1 NAQ 0.020 -7Z0 plan-1 NAR 0.020 -7Z0 plan-1 NAT 0.020 -7Z0 plan-1 OAU 0.020 -7Z0 plan-2 CAH 0.020 -7Z0 plan-2 CAL 0.020 -7Z0 plan-2 CAM 0.020 -7Z0 plan-2 CAX 0.020 -7Z0 plan-2 CAY 0.020 -7Z0 plan-2 CBA 0.020 -7Z0 plan-2 CBB 0.020 -7Z0 plan-2 FAD 0.020 -7Z0 plan-2 FAE 0.020 -7Z0 plan-2 H7 0.020 -7Z0 plan-2 H8 0.020 -7Z0 plan-2 NAS 0.020 -7Z0 plan-3 BR 0.020 -7Z0 plan-3 CAI 0.020 -7Z0 plan-3 CAJ 0.020 -7Z0 plan-3 CAK 0.020 -7Z0 plan-3 CAO 0.020 -7Z0 plan-3 CAV 0.020 -7Z0 plan-3 CAZ 0.020 -7Z0 plan-3 H10 0.020 -7Z0 plan-3 H11 0.020 -7Z0 plan-3 H12 0.020 -7Z0 plan-3 H13 0.020 -7Z0 plan-3 SBF 0.020 -7Z0 plan-4 CBA 0.020 -7Z0 plan-4 H9 0.020 -7Z0 plan-4 NAS 0.020 -7Z0 plan-4 SBF 0.020 +7Z0 plan-1 CAG 0.020 +7Z0 plan-1 CAN 0.020 +7Z0 plan-1 CAP 0.020 +7Z0 plan-1 CAW 0.020 +7Z0 plan-1 CBC 0.020 +7Z0 plan-1 CBD 0.020 +7Z0 plan-1 CBE 0.020 +7Z0 plan-1 H4 0.020 +7Z0 plan-1 H6 0.020 +7Z0 plan-1 NAQ 0.020 +7Z0 plan-1 NAT 0.020 +7Z0 plan-2 CAH 0.020 +7Z0 plan-2 CAL 0.020 +7Z0 plan-2 CAM 0.020 +7Z0 plan-2 CAX 0.020 +7Z0 plan-2 CAY 0.020 +7Z0 plan-2 CBA 0.020 +7Z0 plan-2 CBB 0.020 +7Z0 plan-2 FAD 0.020 +7Z0 plan-2 FAE 0.020 +7Z0 plan-2 H7 0.020 +7Z0 plan-2 H8 0.020 +7Z0 plan-2 NAS 0.020 +7Z0 plan-3 BR 0.020 +7Z0 plan-3 CAI 0.020 +7Z0 plan-3 CAJ 0.020 +7Z0 plan-3 CAK 0.020 +7Z0 plan-3 CAO 0.020 +7Z0 plan-3 CAV 0.020 +7Z0 plan-3 CAZ 0.020 +7Z0 plan-3 H10 0.020 +7Z0 plan-3 H11 0.020 +7Z0 plan-3 H12 0.020 +7Z0 plan-3 H13 0.020 +7Z0 plan-3 SBF 0.020 +7Z0 plan-4 CAP 0.020 +7Z0 plan-4 CBC 0.020 +7Z0 plan-4 CBD 0.020 +7Z0 plan-4 CBE 0.020 +7Z0 plan-4 H5 0.020 +7Z0 plan-4 NAQ 0.020 +7Z0 plan-4 NAR 0.020 +7Z0 plan-4 NAT 0.020 +7Z0 plan-4 OAU 0.020 +7Z0 plan-5 CBA 0.020 +7Z0 plan-5 H9 0.020 +7Z0 plan-5 NAS 0.020 +7Z0 plan-5 SBF 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7Z0 ring-1 CBE YES +7Z0 ring-1 CAP YES +7Z0 ring-1 CBD YES +7Z0 ring-1 NAQ YES +7Z0 ring-1 CAN YES +7Z0 ring-1 CAW YES +7Z0 ring-2 CBB YES +7Z0 ring-2 CAY YES +7Z0 ring-2 CAX YES +7Z0 ring-2 CAL YES +7Z0 ring-2 CAM YES +7Z0 ring-2 CBA YES +7Z0 ring-3 CAZ YES +7Z0 ring-3 CAO YES +7Z0 ring-3 CAV YES +7Z0 ring-3 CAJ YES +7Z0 ring-3 CAI YES +7Z0 ring-3 CAK YES +7Z0 ring-4 CBC YES +7Z0 ring-4 CBE YES +7Z0 ring-4 NAR YES +7Z0 ring-4 NAT YES +7Z0 ring-4 CBD YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -7Z0 InChI InChI 1.03 InChI=1S/C21H13BrF2N4O3S/c1-31-21-16-9-12(11-25-20(16)26-27-21)5-6-15-17(23)7-8-18(19(15)24)28-32(29,30)14-4-2-3-13(22)10-14/h2-4,7-11,28H,1H3,(H,25,26,27) -7Z0 InChIKey InChI 1.03 PJGQKTLXZJMPIM-UHFFFAOYSA-N -7Z0 SMILES_CANONICAL CACTVS 3.385 COc1n[nH]c2ncc(cc12)C#Cc3c(F)ccc(N[S](=O)(=O)c4cccc(Br)c4)c3F -7Z0 SMILES CACTVS 3.385 COc1n[nH]c2ncc(cc12)C#Cc3c(F)ccc(N[S](=O)(=O)c4cccc(Br)c4)c3F -7Z0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 COc1c2cc(cnc2[nH]n1)C#Cc3c(ccc(c3F)NS(=O)(=O)c4cccc(c4)Br)F -7Z0 SMILES "OpenEye OEToolkits" 2.0.6 COc1c2cc(cnc2[nH]n1)C#Cc3c(ccc(c3F)NS(=O)(=O)c4cccc(c4)Br)F +7Z0 InChI InChI 1.03 "InChI=1S/C21H13BrF2N4O3S/c1-31-21-16-9-12(11-25-20(16)26-27-21)5-6-15-17(23)7-8-18(19(15)24)28-32(29,30)14-4-2-3-13(22)10-14/h2-4,7-11,28H,1H3,(H,25,26,27)" +7Z0 InChIKey InChI 1.03 PJGQKTLXZJMPIM-UHFFFAOYSA-N +7Z0 SMILES_CANONICAL CACTVS 3.385 "COc1n[nH]c2ncc(cc12)C#Cc3c(F)ccc(N[S](=O)(=O)c4cccc(Br)c4)c3F" +7Z0 SMILES CACTVS 3.385 "COc1n[nH]c2ncc(cc12)C#Cc3c(F)ccc(N[S](=O)(=O)c4cccc(Br)c4)c3F" +7Z0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1c2cc(cnc2[nH]n1)C#Cc3c(ccc(c3F)NS(=O)(=O)c4cccc(c4)Br)F" +7Z0 SMILES "OpenEye OEToolkits" 2.0.6 "COc1c2cc(cnc2[nH]n1)C#Cc3c(ccc(c3F)NS(=O)(=O)c4cccc(c4)Br)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7Z0 acedrg 243 "dictionary generator" -7Z0 acedrg_database 11 "data source" -7Z0 rdkit 2017.03.2 "Chemoinformatics tool" -7Z0 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7Z0 acedrg 326 "dictionary generator" +7Z0 acedrg_database 12 "data source" +7Z0 rdkit 2023.03.3 "Chemoinformatics tool" +7Z0 servalcat 0.4.120 'optimization tool' diff --git a/8/80V.cif b/8/80V.cif index 662c98f5e..3aa8e8a65 100644 --- a/8/80V.cif +++ b/8/80V.cif @@ -13,131 +13,190 @@ data_comp_80V loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -80V S S S3 0 11.999 29.579 23.449 -80V O4 O O 0 13.049 29.930 24.379 -80V O5 O O 0 11.023 30.628 23.252 -80V O3 O O2 0 12.708 29.336 22.024 -80V C18 C CR6 0 13.492 30.306 21.312 -80V C17 C CR16 0 14.074 29.877 20.137 -80V C16 C CR16 0 14.838 30.765 19.403 -80V C19 C CR16 0 13.654 31.603 21.767 -80V C20 C CR16 0 14.422 32.479 21.021 -80V C15 C CR6 0 15.028 32.080 19.829 -80V C14 C CSP 0 15.823 32.999 19.061 -80V C13 C CSP 0 16.438 33.789 18.404 -80V C12 C CR6 0 17.153 34.749 17.609 -80V C11 C CR16 0 17.233 36.083 18.011 -80V C10 C CR16 0 17.926 36.999 17.248 -80V C21 C CR16 0 17.773 34.363 16.424 -80V C22 C CR66 0 18.480 35.279 15.621 -80V C1 C CT 0 19.154 34.762 14.332 -80V C2 C CH3 0 20.224 33.710 14.671 -80V C C CH3 0 18.112 34.116 13.405 -80V C9 C CR66 0 18.544 36.626 16.046 -80V N N NR6 0 19.267 37.583 15.246 -80V C4 C CH2 0 20.384 36.961 14.508 -80V C3 C CH2 0 19.860 35.896 13.564 -80V C5 C C 0 19.045 38.964 15.158 -80V O O O 0 19.969 39.741 14.939 -80V C6 C CH2 0 17.627 39.482 15.125 -80V C7 C CH2 0 16.788 38.873 13.999 -80V C8 C C 0 17.291 39.185 12.599 -80V O1 O OC -1 17.573 40.369 12.324 -80V O2 O O 0 17.398 38.245 11.786 -80V F1 F F 0 11.284 28.289 23.936 -80V H2 H H 0 13.955 28.992 19.836 -80V H3 H H 0 15.238 30.474 18.601 -80V H4 H H 0 13.257 31.897 22.567 -80V H5 H H 0 14.537 33.362 21.327 -80V H6 H H 0 16.815 36.364 18.815 -80V H7 H H 0 17.966 37.892 17.538 -80V H8 H H 0 17.716 33.441 16.152 -80V H9 H H 0 20.997 34.147 15.066 -80V H10 H H 0 20.498 33.252 13.860 -80V H11 H H 0 19.871 33.060 15.297 -80V H12 H H 0 18.495 33.985 12.522 -80V H13 H H 0 17.335 34.694 13.334 -80V H14 H H 0 17.841 33.257 13.766 -80V H15 H H 0 21.011 36.561 15.144 -80V H16 H H 0 20.865 37.638 13.992 -80V H17 H H 0 19.224 36.303 12.937 -80V H18 H H 0 20.603 35.523 13.042 -80V H19 H H 0 17.647 40.443 15.014 -80V H20 H H 0 17.196 39.311 15.969 -80V H21 H H 0 15.869 39.202 14.078 -80V H22 H H 0 16.763 37.901 14.112 +80V S S1 S S3 0 11.422 29.318 22.959 +80V O4 O1 O O 0 12.478 29.287 23.904 +80V O5 O2 O O 0 10.612 30.476 23.075 +80V O3 O3 O O 0 12.089 29.330 21.476 +80V C18 C1 C CR6 0 12.931 30.259 20.897 +80V C17 C2 C CR16 0 13.302 29.951 19.608 +80V C16 C3 C CR16 0 14.143 30.811 18.933 +80V C19 C4 C CR16 0 13.378 31.400 21.528 +80V C20 C5 C CR16 0 14.219 32.251 20.841 +80V C15 C6 C CR6 0 14.616 31.974 19.536 +80V C14 C7 C CSP 0 15.490 32.867 18.829 +80V C13 C8 C CSP 0 16.213 33.619 18.245 +80V C12 C9 C CR6 0 17.077 34.528 17.554 +80V C11 C10 C CR16 0 17.473 35.717 18.159 +80V C10 C11 C CR16 0 18.309 36.587 17.503 +80V C21 C12 C CR16 0 17.539 34.256 16.271 +80V C22 C13 C CR66 0 18.402 35.133 15.575 +80V C1 C14 C CT 0 18.886 34.801 14.147 +80V C2 C15 C CH3 0 19.534 33.388 14.082 +80V C C16 C CH3 0 17.669 34.825 13.189 +80V C9 C17 C CR66 0 18.752 36.356 16.195 +80V N N1 N NH0 0 19.654 37.269 15.541 +80V C4 C18 C CH2 0 20.662 36.541 14.739 +80V C3 C19 C CH2 0 19.924 35.828 13.631 +80V C5 C20 C C 0 19.791 38.684 15.714 +80V O O4 O O 0 20.864 39.244 15.617 +80V C6 C21 C CH2 0 18.597 39.603 15.867 +80V C7 C22 C CH2 0 17.709 39.664 14.640 +80V C8 C23 C C 0 18.326 40.385 13.461 +80V O1 O5 O OC -1 18.211 41.628 13.401 +80V O2 O6 O O 0 18.924 39.706 12.600 +80V F1 F1 F F 0 10.554 28.064 23.111 +80V H2 H2 H H 0 12.987 29.166 19.190 +80V H3 H3 H H 0 14.400 30.606 18.050 +80V H4 H4 H H 0 13.120 31.603 22.411 +80V H5 H5 H H 0 14.529 33.033 21.265 +80V H6 H6 H H 0 17.174 35.927 19.030 +80V H7 H7 H H 0 18.553 37.384 17.938 +80V H8 H8 H H 0 17.260 33.442 15.861 +80V H9 H9 H H 0 18.882 32.707 14.314 +80V H10 H10 H H 0 20.274 33.339 14.708 +80V H11 H11 H H 0 19.865 33.208 13.185 +80V H12 H12 H H 0 17.038 34.127 13.429 +80V H13 H13 H H 0 17.960 34.685 12.270 +80V H14 H14 H H 0 17.222 35.686 13.250 +80V H15 H15 H H 0 21.315 37.159 14.348 +80V H16 H16 H H 0 21.140 35.890 15.297 +80V H17 H17 H H 0 19.466 36.512 13.080 +80V H18 H18 H H 0 20.587 35.380 13.047 +80V H19 H19 H H 0 18.062 39.317 16.627 +80V H20 H20 H H 0 18.908 40.505 16.065 +80V H21 H21 H H 0 17.486 38.752 14.365 +80V H22 H22 H H 0 16.874 40.114 14.877 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +80V S S(OC[6a])(F)(O)2 +80V O4 O(SFOO) +80V O5 O(SFOO) +80V O3 O(C[6a]C[6a]2)(SFOO) +80V C18 C[6a](C[6a]C[6a]H)2(OS){1|C<3>,2|H<1>} +80V C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +80V C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +80V C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +80V C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +80V C15 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +80V C14 C(C[6a]C[6a]2)(CC[6a]) +80V C13 C(C[6a]C[6a]2)(CC[6a]) +80V C12 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC){1|C<3>,1|C<4>,1|H<1>} +80V C11 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<3>} +80V C10 C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(H){1|C<2>,2|C<3>,2|C<4>} +80V C21 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<3>,3|C<4>} +80V C22 C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(C[6]C[6]CC){1|C<2>,1|C<4>,2|C<3>,3|H<1>} +80V C1 C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CH3)2{1|N<3>,2|C<3>,3|H<1>} +80V C2 C(C[6]C[6,6a]C[6]C)(H)3 +80V C C(C[6]C[6,6a]C[6]C)(H)3 +80V C9 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(N[6]C[6]C){1|C<3>,3|C<4>,4|H<1>} +80V N N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCO){1|C<4>,2|C<3>,3|H<1>} +80V C4 C[6](N[6]C[6,6a]C)(C[6]C[6]HH)(H)2{2|C<3>,2|C<4>} +80V C3 C[6](C[6]C[6,6a]CC)(C[6]N[6]HH)(H)2{3|C<3>} +80V C5 C(N[6]C[6,6a]C[6])(CCHH)(O) +80V O O(CN[6]C) +80V C6 C(CN[6]O)(CCHH)(H)2 +80V C7 C(CCHH)(COO)(H)2 +80V C8 C(CCHH)(O)2 +80V O1 O(CCO) +80V O2 O(CCO) +80V F1 F(SO3) +80V H2 H(C[6a]C[6a]2) +80V H3 H(C[6a]C[6a]2) +80V H4 H(C[6a]C[6a]2) +80V H5 H(C[6a]C[6a]2) +80V H6 H(C[6a]C[6a]2) +80V H7 H(C[6a]C[6,6a]C[6a]) +80V H8 H(C[6a]C[6,6a]C[6a]) +80V H9 H(CC[6]HH) +80V H10 H(CC[6]HH) +80V H11 H(CC[6]HH) +80V H12 H(CC[6]HH) +80V H13 H(CC[6]HH) +80V H14 H(CC[6]HH) +80V H15 H(C[6]C[6]N[6]H) +80V H16 H(C[6]C[6]N[6]H) +80V H17 H(C[6]C[6]2H) +80V H18 H(C[6]C[6]2H) +80V H19 H(CCCH) +80V H20 H(CCCH) +80V H21 H(CCCH) +80V H22 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -80V C8 O2 DOUBLE n 1.247 0.0187 1.247 0.0187 -80V C8 O1 SINGLE n 1.247 0.0187 1.247 0.0187 -80V C7 C8 SINGLE n 1.519 0.0109 1.519 0.0109 -80V C1 C SINGLE n 1.535 0.0100 1.535 0.0100 -80V C6 C7 SINGLE n 1.527 0.0175 1.527 0.0175 -80V C1 C3 SINGLE n 1.537 0.0100 1.537 0.0100 -80V C4 C3 SINGLE n 1.521 0.0151 1.521 0.0151 -80V C5 O DOUBLE n 1.225 0.0131 1.225 0.0131 -80V C1 C2 SINGLE n 1.535 0.0100 1.535 0.0100 -80V C22 C1 SINGLE n 1.533 0.0100 1.533 0.0100 -80V C5 C6 SINGLE n 1.507 0.0105 1.507 0.0105 -80V N C5 SINGLE n 1.373 0.0181 1.373 0.0181 -80V C21 C22 DOUBLE y 1.395 0.0144 1.395 0.0144 -80V C22 C9 SINGLE y 1.399 0.0100 1.399 0.0100 -80V N C4 SINGLE n 1.474 0.0100 1.474 0.0100 -80V C9 N SINGLE n 1.431 0.0100 1.431 0.0100 -80V C12 C21 SINGLE y 1.391 0.0100 1.391 0.0100 -80V C10 C9 DOUBLE y 1.393 0.0100 1.393 0.0100 -80V C13 C12 SINGLE n 1.437 0.0100 1.437 0.0100 -80V C12 C11 DOUBLE y 1.395 0.0100 1.395 0.0100 -80V C11 C10 SINGLE y 1.376 0.0100 1.376 0.0100 -80V C14 C13 TRIPLE n 1.196 0.0181 1.196 0.0181 -80V C17 C16 SINGLE y 1.379 0.0100 1.379 0.0100 +80V C8 O2 DOUBLE n 1.249 0.0161 1.249 0.0161 +80V C8 O1 SINGLE n 1.249 0.0161 1.249 0.0161 +80V C7 C8 SINGLE n 1.514 0.0124 1.514 0.0124 +80V C1 C SINGLE n 1.531 0.0130 1.531 0.0130 +80V C6 C7 SINGLE n 1.515 0.0100 1.515 0.0100 +80V C1 C3 SINGLE n 1.533 0.0100 1.533 0.0100 +80V C4 C3 SINGLE n 1.519 0.0184 1.519 0.0184 +80V C5 O DOUBLE n 1.211 0.0117 1.211 0.0117 +80V C1 C2 SINGLE n 1.531 0.0130 1.531 0.0130 +80V C22 C1 SINGLE n 1.521 0.0100 1.521 0.0100 +80V C5 C6 SINGLE n 1.509 0.0100 1.509 0.0100 +80V N C5 SINGLE n 1.380 0.0200 1.380 0.0200 +80V C21 C22 DOUBLE y 1.395 0.0127 1.395 0.0127 +80V C22 C9 SINGLE y 1.399 0.0101 1.399 0.0101 +80V N C4 SINGLE n 1.477 0.0100 1.477 0.0100 +80V C9 N SINGLE n 1.429 0.0100 1.429 0.0100 +80V C12 C21 SINGLE y 1.393 0.0100 1.393 0.0100 +80V C10 C9 DOUBLE y 1.395 0.0100 1.395 0.0100 +80V C13 C12 SINGLE n 1.432 0.0100 1.432 0.0100 +80V C12 C11 DOUBLE y 1.398 0.0100 1.398 0.0100 +80V C11 C10 SINGLE y 1.378 0.0100 1.378 0.0100 +80V C14 C13 TRIPLE n 1.196 0.0158 1.196 0.0158 +80V C17 C16 SINGLE y 1.380 0.0100 1.380 0.0100 80V C16 C15 DOUBLE y 1.393 0.0100 1.393 0.0100 -80V C15 C14 SINGLE n 1.437 0.0100 1.437 0.0100 -80V C18 C17 DOUBLE y 1.375 0.0102 1.375 0.0102 +80V C15 C14 SINGLE n 1.436 0.0111 1.436 0.0111 +80V C18 C17 DOUBLE y 1.375 0.0100 1.375 0.0100 80V C20 C15 SINGLE y 1.393 0.0100 1.393 0.0100 -80V S O5 DOUBLE n 1.445 0.0158 1.445 0.0158 -80V C19 C20 DOUBLE y 1.379 0.0100 1.379 0.0100 -80V C18 C19 SINGLE y 1.375 0.0102 1.375 0.0102 -80V O3 C18 SINGLE n 1.420 0.0157 1.420 0.0157 -80V S O3 SINGLE n 1.597 0.0200 1.597 0.0200 -80V S O4 DOUBLE n 1.445 0.0158 1.445 0.0158 -80V S F1 SINGLE n 1.552 0.0200 1.552 0.0200 -80V C17 H2 SINGLE n 1.082 0.0130 0.942 0.0129 -80V C16 H3 SINGLE n 1.082 0.0130 0.942 0.0184 -80V C19 H4 SINGLE n 1.082 0.0130 0.942 0.0129 -80V C20 H5 SINGLE n 1.082 0.0130 0.942 0.0184 -80V C11 H6 SINGLE n 1.082 0.0130 0.949 0.0200 -80V C10 H7 SINGLE n 1.082 0.0130 0.942 0.0164 -80V C21 H8 SINGLE n 1.082 0.0130 0.963 0.0200 -80V C2 H9 SINGLE n 1.089 0.0100 0.971 0.0163 -80V C2 H10 SINGLE n 1.089 0.0100 0.971 0.0163 -80V C2 H11 SINGLE n 1.089 0.0100 0.971 0.0163 -80V C H12 SINGLE n 1.089 0.0100 0.971 0.0163 -80V C H13 SINGLE n 1.089 0.0100 0.971 0.0163 -80V C H14 SINGLE n 1.089 0.0100 0.971 0.0163 -80V C4 H15 SINGLE n 1.089 0.0100 0.978 0.0132 -80V C4 H16 SINGLE n 1.089 0.0100 0.978 0.0132 -80V C3 H17 SINGLE n 1.089 0.0100 0.981 0.0170 -80V C3 H18 SINGLE n 1.089 0.0100 0.981 0.0170 -80V C6 H19 SINGLE n 1.089 0.0100 0.967 0.0157 -80V C6 H20 SINGLE n 1.089 0.0100 0.967 0.0157 -80V C7 H21 SINGLE n 1.089 0.0100 0.979 0.0159 -80V C7 H22 SINGLE n 1.089 0.0100 0.979 0.0159 +80V S O5 DOUBLE n 1.417 0.0200 1.417 0.0200 +80V C19 C20 DOUBLE y 1.380 0.0100 1.380 0.0100 +80V C18 C19 SINGLE y 1.375 0.0100 1.375 0.0100 +80V O3 C18 SINGLE n 1.372 0.0143 1.372 0.0143 +80V S O3 SINGLE n 1.615 0.0200 1.615 0.0200 +80V S O4 DOUBLE n 1.417 0.0200 1.417 0.0200 +80V S F1 SINGLE n 1.533 0.0200 1.533 0.0200 +80V C17 H2 SINGLE n 1.085 0.0150 0.943 0.0166 +80V C16 H3 SINGLE n 1.085 0.0150 0.942 0.0182 +80V C19 H4 SINGLE n 1.085 0.0150 0.943 0.0166 +80V C20 H5 SINGLE n 1.085 0.0150 0.942 0.0182 +80V C11 H6 SINGLE n 1.085 0.0150 0.944 0.0175 +80V C10 H7 SINGLE n 1.085 0.0150 0.941 0.0170 +80V C21 H8 SINGLE n 1.085 0.0150 0.954 0.0200 +80V C2 H9 SINGLE n 1.092 0.0100 0.970 0.0184 +80V C2 H10 SINGLE n 1.092 0.0100 0.970 0.0184 +80V C2 H11 SINGLE n 1.092 0.0100 0.970 0.0184 +80V C H12 SINGLE n 1.092 0.0100 0.970 0.0184 +80V C H13 SINGLE n 1.092 0.0100 0.970 0.0184 +80V C H14 SINGLE n 1.092 0.0100 0.970 0.0184 +80V C4 H15 SINGLE n 1.092 0.0100 0.981 0.0117 +80V C4 H16 SINGLE n 1.092 0.0100 0.981 0.0117 +80V C3 H17 SINGLE n 1.092 0.0100 0.990 0.0100 +80V C3 H18 SINGLE n 1.092 0.0100 0.990 0.0100 +80V C6 H19 SINGLE n 1.092 0.0100 0.974 0.0159 +80V C6 H20 SINGLE n 1.092 0.0100 0.974 0.0159 +80V C7 H21 SINGLE n 1.092 0.0100 0.978 0.0151 +80V C7 H22 SINGLE n 1.092 0.0100 0.978 0.0151 loop_ _chem_comp_angle.comp_id @@ -146,102 +205,102 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -80V O5 S O3 103.826 2.59 -80V O5 S O4 112.844 1.54 -80V O5 S F1 109.270 1.50 -80V O3 S O4 103.826 2.59 -80V O3 S F1 109.471 3.00 -80V O4 S F1 109.270 1.50 -80V C18 O3 S 119.564 1.78 -80V C17 C18 C19 122.238 1.50 -80V C17 C18 O3 118.881 1.80 -80V C19 C18 O3 118.881 1.80 -80V C16 C17 C18 118.478 1.50 -80V C16 C17 H2 120.516 1.50 -80V C18 C17 H2 121.006 1.50 -80V C17 C16 C15 121.207 1.50 -80V C17 C16 H3 119.217 1.50 -80V C15 C16 H3 119.576 1.50 -80V C20 C19 C18 118.478 1.50 -80V C20 C19 H4 120.516 1.50 -80V C18 C19 H4 121.006 1.50 -80V C15 C20 C19 121.207 1.50 -80V C15 C20 H5 119.576 1.50 -80V C19 C20 H5 119.217 1.50 -80V C16 C15 C14 120.804 1.50 -80V C16 C15 C20 118.393 1.50 -80V C14 C15 C20 120.804 1.50 -80V C13 C14 C15 177.489 1.61 +80V O5 S O3 107.053 3.00 +80V O5 S O4 112.558 3.00 +80V O5 S F1 109.967 3.00 +80V O3 S O4 107.053 3.00 +80V O3 S F1 109.471 3.00 +80V O4 S F1 109.967 3.00 +80V C18 O3 S 119.771 3.00 +80V C17 C18 C19 122.235 1.50 +80V C17 C18 O3 118.883 3.00 +80V C19 C18 O3 118.883 3.00 +80V C16 C17 C18 118.541 1.50 +80V C16 C17 H2 120.473 1.50 +80V C18 C17 H2 120.987 1.50 +80V C17 C16 C15 121.084 1.50 +80V C17 C16 H3 119.277 1.50 +80V C15 C16 H3 119.638 1.50 +80V C20 C19 C18 118.541 1.50 +80V C20 C19 H4 120.473 1.50 +80V C18 C19 H4 120.987 1.50 +80V C15 C20 C19 121.084 1.50 +80V C15 C20 H5 119.638 1.50 +80V C19 C20 H5 119.277 1.50 +80V C16 C15 C14 120.742 1.50 +80V C16 C15 C20 118.515 1.50 +80V C14 C15 C20 120.742 1.50 +80V C13 C14 C15 180.000 3.00 80V C12 C13 C14 180.000 3.00 -80V C21 C12 C13 120.329 1.50 -80V C21 C12 C11 119.341 1.50 -80V C13 C12 C11 120.330 1.50 -80V C12 C11 C10 120.030 1.50 -80V C12 C11 H6 120.255 1.50 -80V C10 C11 H6 119.715 1.50 -80V C9 C10 C11 120.004 1.50 -80V C9 C10 H7 120.212 1.50 -80V C11 C10 H7 119.784 1.50 -80V C22 C21 C12 121.680 1.50 -80V C22 C21 H8 119.240 1.50 -80V C12 C21 H8 119.080 1.50 -80V C1 C22 C21 120.066 1.50 -80V C1 C22 C9 121.002 1.74 -80V C21 C22 C9 118.933 1.50 -80V C C1 C3 108.768 1.68 -80V C C1 C2 108.970 1.50 -80V C C1 C22 110.419 1.79 -80V C3 C1 C2 108.768 1.68 -80V C3 C1 C22 110.242 1.50 -80V C2 C1 C22 110.419 1.79 -80V C1 C2 H9 109.713 1.50 -80V C1 C2 H10 109.713 1.50 -80V C1 C2 H11 109.713 1.50 -80V H9 C2 H10 109.285 1.50 -80V H9 C2 H11 109.285 1.50 -80V H10 C2 H11 109.285 1.50 -80V C1 C H12 109.713 1.50 -80V C1 C H13 109.713 1.50 -80V C1 C H14 109.713 1.50 -80V H12 C H13 109.285 1.50 -80V H12 C H14 109.285 1.50 -80V H13 C H14 109.285 1.50 -80V C22 C9 N 117.964 1.50 -80V C22 C9 C10 120.013 1.50 -80V N C9 C10 122.023 1.50 -80V C5 N C4 121.384 3.00 -80V C5 N C9 123.479 2.53 -80V C4 N C9 115.136 2.83 -80V C3 C4 N 112.886 1.50 -80V C3 C4 H15 109.565 1.50 -80V C3 C4 H16 109.565 1.50 -80V N C4 H15 109.123 1.50 -80V N C4 H16 109.123 1.50 -80V H15 C4 H16 108.248 1.50 -80V C1 C3 C4 113.111 2.97 -80V C1 C3 H17 108.846 1.50 -80V C1 C3 H18 108.846 1.50 -80V C4 C3 H17 109.491 1.50 -80V C4 C3 H18 109.491 1.50 -80V H17 C3 H18 108.019 1.50 -80V O C5 C6 121.257 1.81 -80V O C5 N 120.955 1.50 -80V C6 C5 N 117.788 1.61 -80V C7 C6 C5 112.285 2.16 -80V C7 C6 H19 109.091 1.50 -80V C7 C6 H20 109.091 1.50 -80V C5 C6 H19 109.148 1.50 -80V C5 C6 H20 109.148 1.50 -80V H19 C6 H20 107.207 1.81 -80V C8 C7 C6 113.936 1.58 -80V C8 C7 H21 108.404 1.50 -80V C8 C7 H22 108.404 1.50 -80V C6 C7 H21 108.813 1.50 -80V C6 C7 H22 108.813 1.50 -80V H21 C7 H22 107.521 1.50 -80V O2 C8 O1 123.571 1.50 -80V O2 C8 C7 118.214 1.64 -80V O1 C8 C7 118.214 1.64 +80V C21 C12 C13 121.051 1.50 +80V C21 C12 C11 118.982 1.50 +80V C13 C12 C11 119.967 1.50 +80V C12 C11 C10 121.235 1.50 +80V C12 C11 H6 119.701 1.50 +80V C10 C11 H6 119.063 1.50 +80V C9 C10 C11 121.247 1.50 +80V C9 C10 H7 119.635 1.50 +80V C11 C10 H7 119.118 1.50 +80V C22 C21 C12 121.274 1.60 +80V C22 C21 H8 119.660 1.50 +80V C12 C21 H8 119.066 1.50 +80V C1 C22 C21 120.951 3.00 +80V C1 C22 C9 119.731 1.50 +80V C21 C22 C9 119.317 1.50 +80V C C1 C3 109.288 1.50 +80V C C1 C2 108.704 1.50 +80V C C1 C22 110.941 3.00 +80V C3 C1 C2 109.288 1.50 +80V C3 C1 C22 107.519 2.24 +80V C2 C1 C22 110.941 3.00 +80V C1 C2 H9 109.784 1.50 +80V C1 C2 H10 109.784 1.50 +80V C1 C2 H11 109.784 1.50 +80V H9 C2 H10 109.300 1.50 +80V H9 C2 H11 109.300 1.50 +80V H10 C2 H11 109.300 1.50 +80V C1 C H12 109.784 1.50 +80V C1 C H13 109.784 1.50 +80V C1 C H14 109.784 1.50 +80V H12 C H13 109.300 1.50 +80V H12 C H14 109.300 1.50 +80V H13 C H14 109.300 1.50 +80V C22 C9 N 119.263 1.50 +80V C22 C9 C10 117.945 1.50 +80V N C9 C10 122.792 1.78 +80V C5 N C4 119.816 3.00 +80V C5 N C9 124.271 3.00 +80V C4 N C9 115.913 3.00 +80V C3 C4 N 111.831 3.00 +80V C3 C4 H15 108.922 1.50 +80V C3 C4 H16 108.922 1.50 +80V N C4 H15 109.321 1.50 +80V N C4 H16 109.321 1.50 +80V H15 C4 H16 108.091 1.50 +80V C1 C3 C4 112.301 1.50 +80V C1 C3 H17 109.148 1.50 +80V C1 C3 H18 109.148 1.50 +80V C4 C3 H17 109.106 1.50 +80V C4 C3 H18 109.106 1.50 +80V H17 C3 H18 107.897 1.50 +80V O C5 C6 121.077 2.66 +80V O C5 N 121.097 2.79 +80V C6 C5 N 117.826 3.00 +80V C7 C6 C5 112.320 3.00 +80V C7 C6 H19 109.217 2.59 +80V C7 C6 H20 109.217 2.59 +80V C5 C6 H19 109.211 1.64 +80V C5 C6 H20 109.211 1.64 +80V H19 C6 H20 107.483 2.07 +80V C8 C7 C6 113.745 3.00 +80V C8 C7 H21 108.472 1.50 +80V C8 C7 H22 108.472 1.50 +80V C6 C7 H21 108.833 1.50 +80V C6 C7 H22 108.833 1.50 +80V H21 C7 H22 107.541 1.92 +80V O2 C8 O1 123.498 1.82 +80V O2 C8 C7 118.251 3.00 +80V O1 C8 C7 118.251 3.00 loop_ _chem_comp_tor.comp_id @@ -253,34 +312,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -80V sp3_sp3_46 O5 S O3 C18 90.000 10.0 3 -80V other_tor_3 C12 C13 C14 C15 180.000 10.0 1 -80V other_tor_1 C14 C13 C12 C21 90.000 10.0 1 -80V const_42 C10 C11 C12 C13 180.000 10.0 2 -80V const_sp2_sp2_3 C13 C12 C21 C22 180.000 5.0 2 -80V const_17 C9 C10 C11 C12 0.000 10.0 2 -80V const_13 C11 C10 C9 C22 0.000 10.0 2 -80V const_sp2_sp2_6 C12 C21 C22 C1 180.000 5.0 2 -80V sp2_sp3_6 C21 C22 C1 C 60.000 10.0 6 -80V const_sp2_sp2_9 C1 C22 C9 N 0.000 5.0 2 -80V sp3_sp3_43 C C1 C2 H9 -60.000 10.0 3 -80V sp3_sp3_21 H12 C C1 C2 60.000 10.0 3 -80V sp3_sp3_4 C C1 C3 C4 180.000 10.0 3 -80V sp2_sp2_2 C22 C9 N C5 180.000 5.0 2 -80V sp2_sp3_10 C5 N C4 C3 180.000 10.0 6 -80V sp2_sp2_7 O C5 N C4 0.000 5.0 2 -80V sp3_sp3_10 C1 C3 C4 N 60.000 10.0 3 -80V sp2_sp3_20 O C5 C6 C7 120.000 10.0 6 -80V sp3_sp3_28 C5 C6 C7 C8 180.000 10.0 3 -80V sp2_sp3_14 O2 C8 C7 C6 120.000 10.0 6 -80V sp2_sp2_9 C17 C18 O3 S 180.000 5.0 2 -80V const_22 C16 C17 C18 O3 180.000 10.0 2 -80V const_47 O3 C18 C19 C20 180.000 10.0 2 -80V const_25 C15 C16 C17 C18 0.000 10.0 2 -80V const_31 C14 C15 C16 C17 180.000 10.0 2 -80V const_37 C18 C19 C20 C15 0.000 10.0 2 -80V const_35 C14 C15 C20 C19 180.000 10.0 2 -80V other_tor_4 C13 C14 C15 C16 90.000 10.0 1 +80V sp2_sp3_1 O5 S O3 C18 90.000 20.0 3 +80V const_0 C10 C11 C12 C13 180.000 0.0 1 +80V const_1 C13 C12 C21 C22 180.000 0.0 1 +80V const_2 C9 C10 C11 C12 0.000 0.0 1 +80V const_3 C11 C10 C9 C22 0.000 0.0 1 +80V const_4 C12 C21 C22 C1 180.000 0.0 1 +80V sp2_sp3_2 C21 C22 C1 C 60.000 20.0 6 +80V const_5 C1 C22 C9 N 0.000 0.0 1 +80V sp3_sp3_1 C C1 C2 H9 -60.000 10.0 3 +80V sp3_sp3_2 H12 C C1 C2 60.000 10.0 3 +80V sp3_sp3_3 C C1 C3 C4 180.000 10.0 3 +80V sp2_sp2_1 C22 C9 N C5 180.000 5.0 1 +80V sp2_sp3_3 C5 N C4 C3 180.000 20.0 6 +80V sp2_sp2_2 O C5 N C4 0.000 5.0 2 +80V sp3_sp3_4 C1 C3 C4 N 60.000 10.0 3 +80V sp2_sp3_4 O C5 C6 C7 120.000 20.0 6 +80V sp3_sp3_5 C5 C6 C7 C8 180.000 10.0 3 +80V sp2_sp3_5 O2 C8 C7 C6 120.000 20.0 6 +80V sp2_sp2_3 C17 C18 O3 S 180.000 5.0 2 +80V const_6 C16 C17 C18 O3 180.000 0.0 1 +80V const_7 O3 C18 C19 C20 180.000 0.0 1 +80V const_8 C15 C16 C17 C18 0.000 0.0 1 +80V const_9 C14 C15 C16 C17 180.000 0.0 1 +80V const_10 C18 C19 C20 C15 0.000 0.0 1 +80V const_11 C14 C15 C20 C19 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -290,26 +346,26 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -80V chir_1 S F1 O5 O4 both -80V chir_2 C1 C22 C3 C both +80V chir_1 S F1 O5 O4 both +80V chir_2 C1 C22 C3 C both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -80V plan-1 C1 0.020 +80V plan-1 C1 0.020 80V plan-1 C10 0.020 80V plan-1 C11 0.020 80V plan-1 C12 0.020 80V plan-1 C13 0.020 80V plan-1 C21 0.020 80V plan-1 C22 0.020 -80V plan-1 C9 0.020 -80V plan-1 H6 0.020 -80V plan-1 H7 0.020 -80V plan-1 H8 0.020 -80V plan-1 N 0.020 +80V plan-1 C9 0.020 +80V plan-1 H6 0.020 +80V plan-1 H7 0.020 +80V plan-1 H8 0.020 +80V plan-1 N 0.020 80V plan-2 C14 0.020 80V plan-2 C15 0.020 80V plan-2 C16 0.020 @@ -317,23 +373,47 @@ _chem_comp_plane_atom.dist_esd 80V plan-2 C18 0.020 80V plan-2 C19 0.020 80V plan-2 C20 0.020 -80V plan-2 H2 0.020 -80V plan-2 H3 0.020 -80V plan-2 H4 0.020 -80V plan-2 H5 0.020 -80V plan-2 O3 0.020 -80V plan-3 C4 0.020 -80V plan-3 C5 0.020 -80V plan-3 C9 0.020 -80V plan-3 N 0.020 -80V plan-4 C5 0.020 -80V plan-4 C6 0.020 -80V plan-4 N 0.020 -80V plan-4 O 0.020 -80V plan-5 C7 0.020 -80V plan-5 C8 0.020 -80V plan-5 O1 0.020 -80V plan-5 O2 0.020 +80V plan-2 H2 0.020 +80V plan-2 H3 0.020 +80V plan-2 H4 0.020 +80V plan-2 H5 0.020 +80V plan-2 O3 0.020 +80V plan-3 C4 0.020 +80V plan-3 C5 0.020 +80V plan-3 C9 0.020 +80V plan-3 N 0.020 +80V plan-4 C5 0.020 +80V plan-4 C6 0.020 +80V plan-4 N 0.020 +80V plan-4 O 0.020 +80V plan-5 C7 0.020 +80V plan-5 C8 0.020 +80V plan-5 O1 0.020 +80V plan-5 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +80V ring-1 C12 YES +80V ring-1 C11 YES +80V ring-1 C10 YES +80V ring-1 C21 YES +80V ring-1 C22 YES +80V ring-1 C9 YES +80V ring-2 C22 NO +80V ring-2 C1 NO +80V ring-2 C9 NO +80V ring-2 N NO +80V ring-2 C4 NO +80V ring-2 C3 NO +80V ring-3 C18 YES +80V ring-3 C17 YES +80V ring-3 C16 YES +80V ring-3 C19 YES +80V ring-3 C20 YES +80V ring-3 C15 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -341,20 +421,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -80V SMILES ACDLabs 12.01 FS(=O)(=O)Oc1ccc(cc1)C#Cc1ccc2c(c1)C(C)(C)CCN2C(=O)CCC(=O)O -80V InChI InChI 1.03 InChI=1S/C23H22FNO6S/c1-23(2)13-14-25(21(26)11-12-22(27)28)20-10-7-17(15-19(20)23)4-3-16-5-8-18(9-6-16)31-32(24,29)30/h5-10,15H,11-14H2,1-2H3,(H,27,28) -80V InChIKey InChI 1.03 OJLXEIKKMUTWLF-UHFFFAOYSA-N -80V SMILES_CANONICAL CACTVS 3.385 CC1(C)CCN(C(=O)CCC(O)=O)c2ccc(cc12)C#Cc3ccc(O[S](F)(=O)=O)cc3 -80V SMILES CACTVS 3.385 CC1(C)CCN(C(=O)CCC(O)=O)c2ccc(cc12)C#Cc3ccc(O[S](F)(=O)=O)cc3 -80V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC1(CCN(c2c1cc(cc2)C#Cc3ccc(cc3)OS(=O)(=O)F)C(=O)CCC(=O)O)C -80V SMILES "OpenEye OEToolkits" 2.0.7 CC1(CCN(c2c1cc(cc2)C#Cc3ccc(cc3)OS(=O)(=O)F)C(=O)CCC(=O)O)C +80V SMILES ACDLabs 12.01 "FS(=O)(=O)Oc1ccc(cc1)C#Cc1ccc2c(c1)C(C)(C)CCN2C(=O)CCC(=O)O" +80V InChI InChI 1.03 "InChI=1S/C23H22FNO6S/c1-23(2)13-14-25(21(26)11-12-22(27)28)20-10-7-17(15-19(20)23)4-3-16-5-8-18(9-6-16)31-32(24,29)30/h5-10,15H,11-14H2,1-2H3,(H,27,28)" +80V InChIKey InChI 1.03 OJLXEIKKMUTWLF-UHFFFAOYSA-N +80V SMILES_CANONICAL CACTVS 3.385 "CC1(C)CCN(C(=O)CCC(O)=O)c2ccc(cc12)C#Cc3ccc(O[S](F)(=O)=O)cc3" +80V SMILES CACTVS 3.385 "CC1(C)CCN(C(=O)CCC(O)=O)c2ccc(cc12)C#Cc3ccc(O[S](F)(=O)=O)cc3" +80V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1(CCN(c2c1cc(cc2)C#Cc3ccc(cc3)OS(=O)(=O)F)C(=O)CCC(=O)O)C" +80V SMILES "OpenEye OEToolkits" 2.0.7 "CC1(CCN(c2c1cc(cc2)C#Cc3ccc(cc3)OS(=O)(=O)F)C(=O)CCC(=O)O)C" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -80V acedrg 243 "dictionary generator" -80V acedrg_database 11 "data source" -80V rdkit 2017.03.2 "Chemoinformatics tool" -80V refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +80V acedrg 326 "dictionary generator" +80V acedrg_database 12 "data source" +80V rdkit 2023.03.3 "Chemoinformatics tool" +80V servalcat 0.4.120 'optimization tool' diff --git a/8/81V.cif b/8/81V.cif index 9209e7573..7ad51cf25 100644 --- a/8/81V.cif +++ b/8/81V.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,155 +7,224 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -81V 81V N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)benzamide NON-POLYMER 62 35 . -# +81V 81V "N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)benzamide" NON-POLYMER 62 35 . + data_comp_81V -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -81V C10 C CR16 0 -8.205 18.969 -8.844 -81V C13 C CR16 0 -9.581 19.861 -6.621 -81V C15 C CH2 0 -7.434 20.453 -5.436 -81V C17 C CH2 0 -7.367 18.502 -3.986 -81V C20 C CH2 0 -4.697 19.007 -3.307 -81V C21 C CH2 0 -5.573 20.067 -3.926 -81V C22 C CR16 0 -13.087 17.794 -12.138 -81V C26 C C 0 -17.436 15.629 -15.992 -81V O01 O O 0 -13.464 16.335 -16.588 -81V C02 C C 0 -13.933 16.163 -15.462 -81V C03 C CR6 0 -13.174 16.640 -14.254 -81V C04 C CR16 0 -11.813 16.381 -14.152 -81V C05 C CR16 0 -11.090 16.819 -13.050 -81V C06 C CR6 0 -11.717 17.533 -12.024 -81V C07 C CSP 0 -10.972 17.989 -10.883 -81V C08 C CSP 0 -10.325 18.403 -9.966 -81V C09 C CR6 0 -9.600 18.915 -8.836 -81V C11 C CR16 0 -7.513 19.464 -7.750 -81V C12 C CR6 0 -8.192 19.916 -6.627 -81V C14 C CR16 0 -10.273 19.372 -7.701 -81V N16 N NT 0 -6.587 19.451 -4.782 -81V C18 C CH2 0 -6.457 17.467 -3.373 -81V O19 O O2 0 -5.454 18.063 -2.560 -81V C23 C CR16 0 -13.800 17.357 -13.242 -81V N24 N NH1 0 -15.120 15.571 -15.246 -81V C25 C CH1 0 -16.017 15.140 -16.317 -81V O27 O O 0 -17.841 15.651 -14.831 -81V N28 N NH1 0 -18.163 16.000 -17.030 -81V O29 O OH1 0 -19.452 16.486 -16.846 -81V C30 C CT 0 -15.949 13.612 -16.547 -81V O31 O OH1 0 -14.579 13.247 -16.765 -81V C32 C CH1 0 -16.692 13.187 -17.815 -81V C35 C CH3 0 -16.451 12.809 -15.351 -81V F33 F F 0 -16.192 13.799 -18.918 -81V F34 F F 0 -16.547 11.857 -18.040 -81V H1 H H 0 -7.730 18.667 -9.599 -81V H2 H H 0 -10.056 20.163 -5.865 -81V H3 H H 0 -8.072 20.809 -4.780 -81V H4 H H 0 -6.872 21.201 -5.737 -81V H5 H H 0 -7.844 18.983 -3.273 -81V H6 H H 0 -8.033 18.055 -4.554 -81V H7 H H 0 -4.044 19.433 -2.717 -81V H8 H H 0 -4.207 18.540 -4.014 -81V H9 H H 0 -5.018 20.680 -4.457 -81V H10 H H 0 -6.013 20.586 -3.216 -81V H11 H H 0 -13.528 18.274 -11.460 -81V H12 H H 0 -11.375 15.902 -14.833 -81V H13 H H 0 -10.170 16.632 -12.994 -81V H14 H H 0 -6.570 19.495 -7.770 -81V H15 H H 0 -11.214 19.344 -7.675 -81V H17 H H 0 -6.030 16.951 -4.086 -81V H18 H H 0 -6.989 16.853 -2.829 -81V H19 H H 0 -14.721 17.540 -13.300 -81V H20 H H 0 -15.374 15.423 -14.424 -81V H21 H H 0 -15.737 15.593 -17.150 -81V H22 H H 0 -17.874 15.949 -17.855 -81V H23 H H 0 -19.404 17.346 -16.748 -81V H24 H H 0 -14.142 13.228 -16.037 -81V H25 H H 0 -17.648 13.401 -17.721 -81V H26 H H 0 -16.130 13.208 -14.527 -81V H27 H H 0 -16.123 11.896 -15.415 -81V H28 H H 0 -17.423 12.801 -15.350 +81V C10 C1 C CR16 0 -8.158 19.002 -8.886 +81V C13 C2 C CR16 0 -9.517 19.972 -6.687 +81V C15 C3 C CH2 0 -7.349 20.488 -5.496 +81V C17 C4 C CH2 0 -7.487 18.629 -3.873 +81V C20 C5 C CH2 0 -4.710 18.882 -3.293 +81V C21 C6 C CH2 0 -5.467 19.991 -3.986 +81V C22 C7 C CR16 0 -13.031 17.398 -11.951 +81V C26 C8 C C 0 -17.447 15.691 -16.031 +81V O01 O1 O O 0 -13.342 16.092 -16.554 +81V C02 C9 C C 0 -13.892 16.081 -15.446 +81V C03 C10 C CR6 0 -13.153 16.594 -14.226 +81V C04 C11 C CR16 0 -11.784 16.818 -14.338 +81V C05 C12 C CR16 0 -11.048 17.293 -13.274 +81V C06 C13 C CR6 0 -11.661 17.596 -12.063 +81V C07 C14 C CSP 0 -10.901 18.098 -10.954 +81V C08 C15 C CSP 0 -10.283 18.512 -10.019 +81V C09 C16 C CR6 0 -9.550 19.007 -8.888 +81V C11 C17 C CR16 0 -7.455 19.478 -7.797 +81V C12 C18 C CR6 0 -8.125 19.969 -6.681 +81V C14 C19 C CR16 0 -10.216 19.499 -7.769 +81V N16 N1 N N30 0 -6.614 19.447 -4.749 +81V C18 C20 C CH2 0 -6.689 17.547 -3.183 +81V O19 O2 O O2 0 -5.564 18.077 -2.472 +81V C23 C21 C CR16 0 -13.765 16.918 -13.018 +81V N24 N2 N NH1 0 -15.143 15.580 -15.286 +81V C25 C22 C CH1 0 -16.049 15.127 -16.340 +81V O27 O3 O O 0 -17.890 15.675 -14.873 +81V N28 N3 N NH1 0 -18.121 16.192 -17.054 +81V O29 O4 O OH1 0 -19.381 16.743 -16.846 +81V C30 C23 C CT 0 -15.982 13.562 -16.573 +81V O31 O5 O OH1 0 -14.626 13.177 -16.882 +81V C32 C24 C CH1 0 -16.745 13.107 -17.822 +81V C35 C25 C CH3 0 -16.385 12.735 -15.346 +81V F33 F1 F F 0 -16.302 13.722 -18.918 +81V F34 F2 F F 0 -16.585 11.809 -18.079 +81V H1 H1 H H 0 -7.690 18.672 -9.635 +81V H2 H2 H H 0 -9.987 20.302 -5.937 +81V H3 H3 H H 0 -7.957 20.962 -4.884 +81V H4 H4 H H 0 -6.715 21.167 -5.819 +81V H5 H5 H H 0 -8.196 18.209 -4.409 +81V H6 H6 H H 0 -7.916 19.199 -3.197 +81V H7 H7 H H 0 -4.009 19.276 -2.731 +81V H8 H8 H H 0 -4.273 18.315 -3.968 +81V H9 H9 H H 0 -5.783 20.638 -3.316 +81V H10 H10 H H 0 -4.855 20.461 -4.595 +81V H11 H11 H H 0 -13.467 17.596 -11.139 +81V H12 H12 H H 0 -11.341 16.614 -15.142 +81V H13 H13 H H 0 -10.119 17.420 -13.371 +81V H14 H14 H H 0 -6.512 19.470 -7.809 +81V H15 H15 H H 0 -11.159 19.509 -7.754 +81V H17 H17 H H 0 -6.378 16.895 -3.851 +81V H18 H18 H H 0 -7.271 17.076 -2.549 +81V H19 H19 H H 0 -14.690 16.794 -12.911 +81V H20 H20 H H 0 -15.460 15.472 -14.481 +81V H21 H21 H H 0 -15.757 15.567 -17.172 +81V H22 H22 H H 0 -17.835 16.203 -17.888 +81V H23 H23 H H 0 -19.983 16.153 -17.066 +81V H24 H24 H H 0 -14.067 13.303 -16.263 +81V H25 H25 H H 0 -17.692 13.301 -17.703 +81V H26 H26 H H 0 -15.864 13.020 -14.572 +81V H27 H27 H H 0 -16.211 11.789 -15.510 +81V H28 H28 H H 0 -17.334 12.864 -15.158 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +81V C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +81V C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +81V C15 C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +81V C17 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +81V C20 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +81V C21 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +81V C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +81V C26 C(CCHN)(NHO)(O) +81V O01 O(CC[6a]N) +81V C02 C(C[6a]C[6a]2)(NCH)(O) +81V C03 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +81V C04 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +81V C05 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +81V C06 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +81V C07 C(C[6a]C[6a]2)(CC[6a]) +81V C08 C(C[6a]C[6a]2)(CC[6a]) +81V C09 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +81V C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +81V C12 C[6a](C[6a]C[6a]H)2(CN[6]HH){1|C<3>,2|H<1>} +81V C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +81V N16 N[6](C[6]C[6]HH)2(CC[6a]HH){1|O<2>,4|H<1>} +81V C18 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +81V O19 O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +81V C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +81V N24 N(CC[6a]O)(CCCH)(H) +81V C25 C(CCCO)(CNO)(NCH)(H) +81V O27 O(CCN) +81V N28 N(CCO)(OH)(H) +81V O29 O(NCH)(H) +81V C30 C(CCHN)(CFFH)(CH3)(OH) +81V O31 O(CC3)(H) +81V C32 C(CCCO)(F)2(H) +81V C35 C(CCCO)(H)3 +81V F33 F(CCFH) +81V F34 F(CCFH) +81V H1 H(C[6a]C[6a]2) +81V H2 H(C[6a]C[6a]2) +81V H3 H(CC[6a]N[6]H) +81V H4 H(CC[6a]N[6]H) +81V H5 H(C[6]C[6]N[6]H) +81V H6 H(C[6]C[6]N[6]H) +81V H7 H(C[6]C[6]O[6]H) +81V H8 H(C[6]C[6]O[6]H) +81V H9 H(C[6]C[6]N[6]H) +81V H10 H(C[6]C[6]N[6]H) +81V H11 H(C[6a]C[6a]2) +81V H12 H(C[6a]C[6a]2) +81V H13 H(C[6a]C[6a]2) +81V H14 H(C[6a]C[6a]2) +81V H15 H(C[6a]C[6a]2) +81V H17 H(C[6]C[6]O[6]H) +81V H18 H(C[6]C[6]O[6]H) +81V H19 H(C[6a]C[6a]2) +81V H20 H(NCC) +81V H21 H(CCCN) +81V H22 H(NCO) +81V H23 H(ON) +81V H24 H(OC) +81V H25 H(CCFF) +81V H26 H(CCHH) +81V H27 H(CCHH) +81V H28 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -81V C32 F33 SINGLE n 1.357 0.0117 1.357 0.0117 -81V N28 O29 SINGLE n 1.389 0.0110 1.389 0.0110 -81V C26 N28 SINGLE n 1.318 0.0100 1.318 0.0100 -81V C32 F34 SINGLE n 1.357 0.0117 1.357 0.0117 -81V C30 C32 SINGLE n 1.527 0.0134 1.527 0.0134 -81V O01 C02 DOUBLE n 1.230 0.0114 1.230 0.0114 -81V C26 C25 SINGLE n 1.532 0.0100 1.532 0.0100 -81V C26 O27 DOUBLE n 1.229 0.0102 1.229 0.0102 -81V C25 C30 SINGLE n 1.532 0.0159 1.532 0.0159 -81V N24 C25 SINGLE n 1.456 0.0100 1.456 0.0100 -81V C30 O31 SINGLE n 1.428 0.0200 1.428 0.0200 -81V C30 C35 SINGLE n 1.522 0.0104 1.522 0.0104 -81V C02 N24 SINGLE n 1.337 0.0101 1.337 0.0101 -81V C02 C03 SINGLE n 1.502 0.0100 1.502 0.0100 -81V C03 C04 DOUBLE y 1.385 0.0100 1.385 0.0100 -81V C04 C05 SINGLE y 1.383 0.0120 1.383 0.0120 -81V C03 C23 SINGLE y 1.385 0.0100 1.385 0.0100 -81V C05 C06 DOUBLE y 1.396 0.0100 1.396 0.0100 -81V C22 C23 DOUBLE y 1.381 0.0100 1.381 0.0100 -81V C22 C06 SINGLE y 1.396 0.0100 1.396 0.0100 -81V C06 C07 SINGLE n 1.437 0.0100 1.437 0.0100 -81V C07 C08 TRIPLE n 1.196 0.0181 1.196 0.0181 -81V C08 C09 SINGLE n 1.437 0.0100 1.437 0.0100 -81V C10 C09 DOUBLE y 1.393 0.0105 1.393 0.0105 -81V C10 C11 SINGLE y 1.383 0.0100 1.383 0.0100 -81V C09 C14 SINGLE y 1.393 0.0105 1.393 0.0105 -81V C11 C12 DOUBLE y 1.385 0.0100 1.385 0.0100 -81V C13 C14 DOUBLE y 1.369 0.0100 1.369 0.0100 -81V C13 C12 SINGLE y 1.385 0.0100 1.385 0.0100 -81V C15 C12 SINGLE n 1.509 0.0100 1.509 0.0100 -81V C15 N16 SINGLE n 1.462 0.0104 1.462 0.0104 -81V C17 N16 SINGLE n 1.459 0.0100 1.459 0.0100 -81V C21 N16 SINGLE n 1.459 0.0100 1.459 0.0100 -81V C17 C18 SINGLE n 1.506 0.0100 1.506 0.0100 -81V C18 O19 SINGLE n 1.420 0.0100 1.420 0.0100 -81V C20 C21 SINGLE n 1.506 0.0100 1.506 0.0100 -81V C20 O19 SINGLE n 1.420 0.0100 1.420 0.0100 -81V C10 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -81V C13 H2 SINGLE n 1.082 0.0130 0.943 0.0173 -81V C15 H3 SINGLE n 1.089 0.0100 0.982 0.0103 -81V C15 H4 SINGLE n 1.089 0.0100 0.982 0.0103 -81V C17 H5 SINGLE n 1.089 0.0100 0.983 0.0103 -81V C17 H6 SINGLE n 1.089 0.0100 0.983 0.0103 -81V C20 H7 SINGLE n 1.089 0.0100 0.978 0.0127 -81V C20 H8 SINGLE n 1.089 0.0100 0.978 0.0127 -81V C21 H9 SINGLE n 1.089 0.0100 0.983 0.0103 -81V C21 H10 SINGLE n 1.089 0.0100 0.983 0.0103 -81V C22 H11 SINGLE n 1.082 0.0130 0.941 0.0168 -81V C04 H12 SINGLE n 1.082 0.0130 0.941 0.0168 -81V C05 H13 SINGLE n 1.082 0.0130 0.941 0.0168 -81V C11 H14 SINGLE n 1.082 0.0130 0.943 0.0173 -81V C14 H15 SINGLE n 1.082 0.0130 0.941 0.0168 -81V C18 H17 SINGLE n 1.089 0.0100 0.978 0.0127 -81V C18 H18 SINGLE n 1.089 0.0100 0.978 0.0127 -81V C23 H19 SINGLE n 1.082 0.0130 0.941 0.0168 -81V N24 H20 SINGLE n 1.016 0.0100 0.872 0.0200 -81V C25 H21 SINGLE n 1.089 0.0100 0.991 0.0200 -81V N28 H22 SINGLE n 1.016 0.0100 0.875 0.0200 -81V O29 H23 SINGLE n 0.970 0.0120 0.867 0.0200 -81V O31 H24 SINGLE n 0.970 0.0120 0.848 0.0200 -81V C32 H25 SINGLE n 1.089 0.0100 0.984 0.0100 -81V C35 H26 SINGLE n 1.089 0.0100 0.972 0.0148 -81V C35 H27 SINGLE n 1.089 0.0100 0.972 0.0148 -81V C35 H28 SINGLE n 1.089 0.0100 0.972 0.0148 +81V C32 F33 SINGLE n 1.328 0.0195 1.328 0.0195 +81V N28 O29 SINGLE n 1.389 0.0140 1.389 0.0140 +81V C26 N28 SINGLE n 1.318 0.0100 1.318 0.0100 +81V C32 F34 SINGLE n 1.328 0.0195 1.328 0.0195 +81V C30 C32 SINGLE n 1.524 0.0100 1.524 0.0100 +81V O01 C02 DOUBLE n 1.230 0.0143 1.230 0.0143 +81V C26 C25 SINGLE n 1.528 0.0110 1.528 0.0110 +81V C26 O27 DOUBLE n 1.235 0.0159 1.235 0.0159 +81V C25 C30 SINGLE n 1.531 0.0200 1.531 0.0200 +81V N24 C25 SINGLE n 1.452 0.0112 1.452 0.0112 +81V C30 O31 SINGLE n 1.434 0.0151 1.434 0.0151 +81V C30 C35 SINGLE n 1.523 0.0100 1.523 0.0100 +81V C02 N24 SINGLE n 1.336 0.0139 1.336 0.0139 +81V C02 C03 SINGLE n 1.501 0.0108 1.501 0.0108 +81V C03 C04 DOUBLE y 1.386 0.0100 1.386 0.0100 +81V C04 C05 SINGLE y 1.378 0.0100 1.378 0.0100 +81V C03 C23 SINGLE y 1.386 0.0100 1.386 0.0100 +81V C05 C06 DOUBLE y 1.393 0.0121 1.393 0.0121 +81V C22 C23 DOUBLE y 1.381 0.0100 1.381 0.0100 +81V C22 C06 SINGLE y 1.393 0.0121 1.393 0.0121 +81V C06 C07 SINGLE n 1.436 0.0111 1.436 0.0111 +81V C07 C08 TRIPLE n 1.196 0.0158 1.196 0.0158 +81V C08 C09 SINGLE n 1.436 0.0111 1.436 0.0111 +81V C10 C09 DOUBLE y 1.393 0.0121 1.393 0.0121 +81V C10 C11 SINGLE y 1.382 0.0100 1.382 0.0100 +81V C09 C14 SINGLE y 1.393 0.0121 1.393 0.0121 +81V C11 C12 DOUBLE y 1.390 0.0115 1.390 0.0115 +81V C13 C14 DOUBLE y 1.372 0.0100 1.372 0.0100 +81V C13 C12 SINGLE y 1.390 0.0115 1.390 0.0115 +81V C15 C12 SINGLE n 1.506 0.0100 1.506 0.0100 +81V C15 N16 SINGLE n 1.464 0.0100 1.464 0.0100 +81V C17 N16 SINGLE n 1.460 0.0124 1.460 0.0124 +81V C21 N16 SINGLE n 1.460 0.0124 1.460 0.0124 +81V C17 C18 SINGLE n 1.506 0.0113 1.506 0.0113 +81V C18 O19 SINGLE n 1.420 0.0130 1.420 0.0130 +81V C20 C21 SINGLE n 1.506 0.0113 1.506 0.0113 +81V C20 O19 SINGLE n 1.420 0.0130 1.420 0.0130 +81V C10 H1 SINGLE n 1.085 0.0150 0.943 0.0163 +81V C13 H2 SINGLE n 1.085 0.0150 0.944 0.0143 +81V C15 H3 SINGLE n 1.092 0.0100 0.982 0.0141 +81V C15 H4 SINGLE n 1.092 0.0100 0.982 0.0141 +81V C17 H5 SINGLE n 1.092 0.0100 0.982 0.0103 +81V C17 H6 SINGLE n 1.092 0.0100 0.982 0.0103 +81V C20 H7 SINGLE n 1.092 0.0100 0.981 0.0188 +81V C20 H8 SINGLE n 1.092 0.0100 0.981 0.0188 +81V C21 H9 SINGLE n 1.092 0.0100 0.982 0.0103 +81V C21 H10 SINGLE n 1.092 0.0100 0.982 0.0103 +81V C22 H11 SINGLE n 1.085 0.0150 0.943 0.0163 +81V C04 H12 SINGLE n 1.085 0.0150 0.942 0.0169 +81V C05 H13 SINGLE n 1.085 0.0150 0.943 0.0163 +81V C11 H14 SINGLE n 1.085 0.0150 0.944 0.0143 +81V C14 H15 SINGLE n 1.085 0.0150 0.943 0.0163 +81V C18 H17 SINGLE n 1.092 0.0100 0.981 0.0188 +81V C18 H18 SINGLE n 1.092 0.0100 0.981 0.0188 +81V C23 H19 SINGLE n 1.085 0.0150 0.942 0.0169 +81V N24 H20 SINGLE n 1.013 0.0120 0.876 0.0200 +81V C25 H21 SINGLE n 1.092 0.0100 0.985 0.0139 +81V N28 H22 SINGLE n 1.013 0.0120 0.878 0.0200 +81V O29 H23 SINGLE n 0.972 0.0180 0.871 0.0200 +81V O31 H24 SINGLE n 0.972 0.0180 0.838 0.0200 +81V C32 H25 SINGLE n 1.092 0.0100 0.973 0.0153 +81V C35 H26 SINGLE n 1.092 0.0100 0.975 0.0146 +81V C35 H27 SINGLE n 1.092 0.0100 0.975 0.0146 +81V C35 H28 SINGLE n 1.092 0.0100 0.975 0.0146 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -164,116 +232,117 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -81V C09 C10 C11 120.740 1.50 -81V C09 C10 H1 119.678 1.50 -81V C11 C10 H1 119.576 1.50 -81V C14 C13 C12 120.713 1.50 -81V C14 C13 H2 119.623 1.50 -81V C12 C13 H2 119.664 1.50 -81V C12 C15 N16 113.287 1.50 -81V C12 C15 H3 109.108 1.50 -81V C12 C15 H4 109.108 1.50 -81V N16 C15 H3 108.958 1.50 -81V N16 C15 H4 108.958 1.50 -81V H3 C15 H4 107.841 1.50 -81V N16 C17 C18 109.992 1.50 -81V N16 C17 H5 109.660 1.50 -81V N16 C17 H6 109.660 1.50 -81V C18 C17 H5 109.668 1.50 -81V C18 C17 H6 109.668 1.50 -81V H5 C17 H6 108.316 1.50 -81V C21 C20 O19 111.652 1.50 -81V C21 C20 H7 109.301 1.50 -81V C21 C20 H8 109.301 1.50 -81V O19 C20 H7 109.195 1.50 -81V O19 C20 H8 109.195 1.50 -81V H7 C20 H8 108.175 1.50 -81V N16 C21 C20 109.992 1.50 -81V N16 C21 H9 109.660 1.50 -81V N16 C21 H10 109.660 1.50 -81V C20 C21 H9 109.668 1.50 -81V C20 C21 H10 109.668 1.50 -81V H9 C21 H10 108.316 1.50 -81V C23 C22 C06 120.739 1.50 -81V C23 C22 H11 119.576 1.50 -81V C06 C22 H11 119.678 1.50 -81V N28 C26 C25 115.173 1.50 -81V N28 C26 O27 123.949 1.50 -81V C25 C26 O27 120.878 1.50 -81V O01 C02 N24 122.394 1.50 -81V O01 C02 C03 120.865 1.50 -81V N24 C02 C03 116.740 1.50 -81V C02 C03 C04 120.519 2.80 -81V C02 C03 C23 120.519 2.80 -81V C04 C03 C23 118.961 1.50 -81V C03 C04 C05 120.531 1.50 -81V C03 C04 H12 119.831 1.50 -81V C05 C04 H12 119.637 1.50 -81V C04 C05 C06 120.739 1.50 -81V C04 C05 H13 119.576 1.50 -81V C06 C05 H13 119.678 1.50 -81V C05 C06 C22 118.511 1.50 -81V C05 C06 C07 120.744 1.50 -81V C22 C06 C07 120.744 1.50 -81V C06 C07 C08 177.489 1.61 -81V C07 C08 C09 177.489 1.61 -81V C08 C09 C10 120.744 1.50 -81V C08 C09 C14 120.744 1.50 -81V C10 C09 C14 118.512 1.50 -81V C10 C11 C12 120.713 1.50 -81V C10 C11 H14 119.623 1.50 -81V C12 C11 H14 119.664 1.50 -81V C11 C12 C13 118.604 1.50 -81V C11 C12 C15 120.694 1.50 -81V C13 C12 C15 120.694 1.50 -81V C09 C14 C13 120.740 1.50 -81V C09 C14 H15 119.678 1.50 -81V C13 C14 H15 119.576 1.50 -81V C15 N16 C17 111.554 1.50 -81V C15 N16 C21 111.554 1.50 -81V C17 N16 C21 108.505 1.50 -81V C17 C18 O19 111.652 1.50 -81V C17 C18 H17 109.301 1.50 -81V C17 C18 H18 109.301 1.50 -81V O19 C18 H17 109.195 1.50 -81V O19 C18 H18 109.195 1.50 -81V H17 C18 H18 108.175 1.50 -81V C18 O19 C20 109.829 1.50 -81V C03 C23 C22 120.531 1.50 -81V C03 C23 H19 119.831 1.50 -81V C22 C23 H19 119.637 1.50 -81V C25 N24 C02 121.852 1.50 -81V C25 N24 H20 118.788 1.91 -81V C02 N24 H20 119.360 1.94 -81V C26 C25 C30 111.511 2.91 -81V C26 C25 N24 110.342 2.62 -81V C26 C25 H21 108.061 1.50 -81V C30 C25 N24 111.308 2.28 -81V C30 C25 H21 109.155 1.50 -81V N24 C25 H21 108.209 1.50 -81V O29 N28 C26 120.051 1.50 -81V O29 N28 H22 117.829 2.59 -81V C26 N28 H22 122.120 2.48 -81V N28 O29 H23 108.051 2.18 -81V C32 C30 C25 111.094 2.85 -81V C32 C30 O31 107.805 2.10 -81V C32 C30 C35 111.379 1.50 -81V C25 C30 O31 109.482 3.00 -81V C25 C30 C35 111.094 2.85 -81V O31 C30 C35 107.769 1.96 -81V C30 O31 H24 108.877 3.00 -81V F33 C32 F34 106.200 1.50 -81V F33 C32 C30 111.677 1.84 -81V F33 C32 H25 110.164 1.50 -81V F34 C32 C30 111.677 1.84 -81V F34 C32 H25 110.164 1.50 -81V C30 C32 H25 109.497 1.50 -81V C30 C35 H26 109.483 1.50 -81V C30 C35 H27 109.483 1.50 -81V C30 C35 H28 109.483 1.50 -81V H26 C35 H27 109.441 1.50 -81V H26 C35 H28 109.441 1.50 -81V H27 C35 H28 109.441 1.50 +81V C09 C10 C11 120.725 1.50 +81V C09 C10 H1 119.680 1.50 +81V C11 C10 H1 119.591 1.50 +81V C14 C13 C12 120.598 1.50 +81V C14 C13 H2 119.682 1.50 +81V C12 C13 H2 119.720 1.50 +81V C12 C15 N16 113.381 1.82 +81V C12 C15 H3 109.210 1.50 +81V C12 C15 H4 109.210 1.50 +81V N16 C15 H3 108.907 1.50 +81V N16 C15 H4 108.907 1.50 +81V H3 C15 H4 107.874 3.00 +81V N16 C17 C18 110.216 1.50 +81V N16 C17 H5 109.607 1.50 +81V N16 C17 H6 109.607 1.50 +81V C18 C17 H5 109.683 1.50 +81V C18 C17 H6 109.683 1.50 +81V H5 C17 H6 108.330 1.71 +81V C21 C20 O19 111.608 1.50 +81V C21 C20 H7 109.319 1.50 +81V C21 C20 H8 109.319 1.50 +81V O19 C20 H7 109.192 1.50 +81V O19 C20 H8 109.192 1.50 +81V H7 C20 H8 108.237 1.54 +81V N16 C21 C20 110.216 1.50 +81V N16 C21 H9 109.607 1.50 +81V N16 C21 H10 109.607 1.50 +81V C20 C21 H9 109.683 1.50 +81V C20 C21 H10 109.683 1.50 +81V H9 C21 H10 108.330 1.71 +81V C23 C22 C06 120.682 1.50 +81V C23 C22 H11 119.614 1.50 +81V C06 C22 H11 119.703 1.50 +81V N28 C26 C25 115.232 1.50 +81V N28 C26 O27 123.728 1.50 +81V C25 C26 O27 121.040 1.91 +81V O01 C02 N24 122.301 1.57 +81V O01 C02 C03 120.984 1.50 +81V N24 C02 C03 116.715 1.52 +81V C02 C03 C04 120.492 3.00 +81V C02 C03 C23 120.492 3.00 +81V C04 C03 C23 119.016 1.50 +81V C03 C04 C05 120.512 1.50 +81V C03 C04 H12 119.837 1.50 +81V C05 C04 H12 119.651 1.50 +81V C04 C05 C06 120.682 1.50 +81V C04 C05 H13 119.614 1.50 +81V C06 C05 H13 119.703 1.50 +81V C05 C06 C22 118.597 1.50 +81V C05 C06 C07 120.701 1.50 +81V C22 C06 C07 120.701 1.50 +81V C06 C07 C08 180.000 3.00 +81V C07 C08 C09 180.000 3.00 +81V C08 C09 C10 120.682 1.50 +81V C08 C09 C14 120.682 1.50 +81V C10 C09 C14 118.636 1.50 +81V C10 C11 C12 120.598 1.50 +81V C10 C11 H14 119.682 1.50 +81V C12 C11 H14 119.720 1.50 +81V C11 C12 C13 118.727 1.50 +81V C11 C12 C15 120.634 1.61 +81V C13 C12 C15 120.634 1.61 +81V C09 C14 C13 120.725 1.50 +81V C09 C14 H15 119.680 1.50 +81V C13 C14 H15 119.591 1.50 +81V C15 N16 C17 111.036 1.86 +81V C15 N16 C21 111.036 1.86 +81V C17 N16 C21 108.878 1.50 +81V C17 C18 O19 111.608 1.50 +81V C17 C18 H17 109.319 1.50 +81V C17 C18 H18 109.319 1.50 +81V O19 C18 H17 109.192 1.50 +81V O19 C18 H18 109.192 1.50 +81V H17 C18 H18 108.237 1.54 +81V C18 O19 C20 109.840 1.50 +81V C03 C23 C22 120.512 1.50 +81V C03 C23 H19 119.837 1.50 +81V C22 C23 H19 119.651 1.50 +81V C25 N24 C02 121.773 3.00 +81V C25 N24 H20 118.823 3.00 +81V C02 N24 H20 119.404 3.00 +81V C26 C25 C30 111.339 3.00 +81V C26 C25 N24 110.703 3.00 +81V C26 C25 H21 108.054 1.98 +81V C30 C25 N24 111.258 3.00 +81V C30 C25 H21 109.091 1.59 +81V N24 C25 H21 108.164 1.50 +81V O29 N28 C26 119.607 1.50 +81V O29 N28 H22 117.948 3.00 +81V C26 N28 H22 122.445 3.00 +81V N28 O29 H23 108.689 1.73 +81V C32 C30 C25 110.837 3.00 +81V C32 C30 O31 107.915 3.00 +81V C32 C30 C35 111.143 2.61 +81V C25 C30 O31 109.581 3.00 +81V C25 C30 C35 110.837 3.00 +81V O31 C30 C35 107.946 3.00 +81V C30 O31 H24 109.275 3.00 +81V F33 C32 F34 105.895 1.50 +81V F33 C32 C30 111.360 3.00 +81V F33 C32 H25 110.329 1.50 +81V F34 C32 C30 111.360 3.00 +81V F34 C32 H25 110.329 1.50 +81V C30 C32 H25 109.496 1.50 +81V C30 C35 H26 109.509 1.50 +81V C30 C35 H27 109.509 1.50 +81V C30 C35 H28 109.509 1.50 +81V H26 C35 H27 109.423 1.92 +81V H26 C35 H28 109.423 1.92 +81V H27 C35 H28 109.423 1.92 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -284,38 +353,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -81V const_23 C08 C09 C10 C11 180.000 10.0 2 -81V const_45 C09 C10 C11 C12 0.000 10.0 2 -81V const_11 C02 C03 C04 C05 180.000 10.0 2 -81V const_sp2_sp2_7 C02 C03 C23 C22 180.000 5.0 2 -81V const_13 C03 C04 C05 C06 0.000 10.0 2 -81V const_18 C04 C05 C06 C07 180.000 10.0 2 -81V other_tor_1 C08 C07 C06 C05 90.000 10.0 1 -81V other_tor_3 C06 C07 C08 C09 180.000 10.0 1 -81V other_tor_4 C07 C08 C09 C10 90.000 10.0 1 -81V const_27 C08 C09 C14 C13 180.000 10.0 2 -81V const_38 C10 C11 C12 C15 180.000 10.0 2 -81V const_35 C15 C12 C13 C14 180.000 10.0 2 -81V const_29 C12 C13 C14 C09 0.000 10.0 2 -81V sp3_sp3_25 C17 C18 O19 C20 60.000 10.0 3 -81V sp2_sp3_9 C02 N24 C25 C26 0.000 10.0 6 -81V sp3_sp3_37 C26 C25 C30 C32 180.000 10.0 3 -81V sp3_sp3_46 C32 C30 O31 H24 180.000 10.0 3 -81V sp3_sp3_29 C25 C30 C32 F33 -60.000 10.0 3 -81V sp3_sp3_49 C32 C30 C35 H26 180.000 10.0 3 -81V sp2_sp3_16 C11 C12 C15 N16 -90.000 10.0 6 -81V sp3_sp3_59 C12 C15 N16 C17 -60.000 10.0 3 -81V sp3_sp3_2 C18 C17 N16 C15 180.000 10.0 3 -81V sp3_sp3_64 N16 C17 C18 O19 180.000 10.0 3 -81V sp3_sp3_22 C21 C20 O19 C18 -60.000 10.0 3 -81V sp3_sp3_13 O19 C20 C21 N16 60.000 10.0 3 -81V sp3_sp3_8 C20 C21 N16 C15 60.000 10.0 3 -81V const_43 C07 C06 C22 C23 180.000 10.0 2 -81V const_sp2_sp2_1 C06 C22 C23 C03 0.000 5.0 2 -81V sp2_sp3_3 N28 C26 C25 C30 0.000 10.0 6 -81V sp2_sp2_1 C25 C26 N28 O29 180.000 5.0 2 -81V sp2_sp2_11 O01 C02 C03 C04 0.000 5.0 2 -81V sp2_sp2_7 O01 C02 N24 C25 0.000 5.0 2 +81V const_0 C08 C09 C10 C11 180.000 0.0 1 +81V const_1 C09 C10 C11 C12 0.000 0.0 1 +81V const_2 C02 C03 C04 C05 180.000 0.0 1 +81V const_3 C02 C03 C23 C22 180.000 0.0 1 +81V const_4 C03 C04 C05 C06 0.000 0.0 1 +81V const_5 C04 C05 C06 C07 180.000 0.0 1 +81V const_6 C08 C09 C14 C13 180.000 0.0 1 +81V const_7 C10 C11 C12 C15 180.000 0.0 1 +81V const_8 C15 C12 C13 C14 180.000 0.0 1 +81V const_9 C12 C13 C14 C09 0.000 0.0 1 +81V sp3_sp3_1 C17 C18 O19 C20 60.000 10.0 3 +81V sp2_sp3_1 C02 N24 C25 C26 0.000 20.0 6 +81V sp3_sp3_2 C26 C25 C30 C32 180.000 10.0 3 +81V sp3_sp3_3 C32 C30 O31 H24 180.000 10.0 3 +81V sp3_sp3_4 C25 C30 C32 F33 -60.000 10.0 3 +81V sp3_sp3_5 C32 C30 C35 H26 180.000 10.0 3 +81V sp2_sp3_2 C11 C12 C15 N16 -90.000 20.0 6 +81V sp3_sp3_6 C12 C15 N16 C17 -60.000 10.0 3 +81V sp3_sp3_7 C18 C17 N16 C15 180.000 10.0 3 +81V sp3_sp3_8 N16 C17 C18 O19 180.000 10.0 3 +81V sp3_sp3_9 C21 C20 O19 C18 -60.000 10.0 3 +81V sp3_sp3_10 O19 C20 C21 N16 60.000 10.0 3 +81V sp3_sp3_11 C20 C21 N16 C15 60.000 10.0 3 +81V const_10 C07 C06 C22 C23 180.000 0.0 1 +81V const_11 C06 C22 C23 C03 0.000 0.0 1 +81V sp2_sp3_3 N28 C26 C25 C30 0.000 20.0 6 +81V sp2_sp2_1 C25 C26 N28 O29 180.000 5.0 2 +81V sp2_sp2_2 O01 C02 C03 C04 0.000 5.0 2 +81V sp2_sp2_3 O01 C02 N24 C25 0.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -324,74 +391,101 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -81V chir_1 N16 C17 C21 C15 both -81V chir_2 C25 N24 C26 C30 positive -81V chir_3 C30 O31 C32 C25 positive -81V chir_4 C32 F33 F34 C30 both +81V chir_1 C25 N24 C26 C30 positive +81V chir_2 C30 O31 C32 C25 positive +81V chir_3 N16 C17 C21 C15 both +81V chir_4 C32 F33 F34 C30 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -81V plan-1 C08 0.020 -81V plan-1 C09 0.020 -81V plan-1 C10 0.020 -81V plan-1 C11 0.020 -81V plan-1 C12 0.020 -81V plan-1 C13 0.020 -81V plan-1 C14 0.020 -81V plan-1 C15 0.020 -81V plan-1 H1 0.020 -81V plan-1 H14 0.020 -81V plan-1 H15 0.020 -81V plan-1 H2 0.020 -81V plan-2 C02 0.020 -81V plan-2 C03 0.020 -81V plan-2 C04 0.020 -81V plan-2 C05 0.020 -81V plan-2 C06 0.020 -81V plan-2 C07 0.020 -81V plan-2 C22 0.020 -81V plan-2 C23 0.020 -81V plan-2 H11 0.020 -81V plan-2 H12 0.020 -81V plan-2 H13 0.020 -81V plan-2 H19 0.020 -81V plan-3 C25 0.020 -81V plan-3 C26 0.020 -81V plan-3 N28 0.020 -81V plan-3 O27 0.020 -81V plan-4 C02 0.020 -81V plan-4 C03 0.020 -81V plan-4 N24 0.020 -81V plan-4 O01 0.020 -81V plan-5 C02 0.020 -81V plan-5 C25 0.020 -81V plan-5 H20 0.020 -81V plan-5 N24 0.020 -81V plan-6 C26 0.020 -81V plan-6 H22 0.020 -81V plan-6 N28 0.020 -81V plan-6 O29 0.020 +81V plan-1 C08 0.020 +81V plan-1 C09 0.020 +81V plan-1 C10 0.020 +81V plan-1 C11 0.020 +81V plan-1 C12 0.020 +81V plan-1 C13 0.020 +81V plan-1 C14 0.020 +81V plan-1 C15 0.020 +81V plan-1 H1 0.020 +81V plan-1 H14 0.020 +81V plan-1 H15 0.020 +81V plan-1 H2 0.020 +81V plan-2 C02 0.020 +81V plan-2 C03 0.020 +81V plan-2 C04 0.020 +81V plan-2 C05 0.020 +81V plan-2 C06 0.020 +81V plan-2 C07 0.020 +81V plan-2 C22 0.020 +81V plan-2 C23 0.020 +81V plan-2 H11 0.020 +81V plan-2 H12 0.020 +81V plan-2 H13 0.020 +81V plan-2 H19 0.020 +81V plan-3 C25 0.020 +81V plan-3 C26 0.020 +81V plan-3 N28 0.020 +81V plan-3 O27 0.020 +81V plan-4 C02 0.020 +81V plan-4 C03 0.020 +81V plan-4 N24 0.020 +81V plan-4 O01 0.020 +81V plan-5 C02 0.020 +81V plan-5 C25 0.020 +81V plan-5 H20 0.020 +81V plan-5 N24 0.020 +81V plan-6 C26 0.020 +81V plan-6 H22 0.020 +81V plan-6 N28 0.020 +81V plan-6 O29 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +81V ring-1 C10 YES +81V ring-1 C13 YES +81V ring-1 C09 YES +81V ring-1 C11 YES +81V ring-1 C12 YES +81V ring-1 C14 YES +81V ring-2 C22 YES +81V ring-2 C03 YES +81V ring-2 C04 YES +81V ring-2 C05 YES +81V ring-2 C06 YES +81V ring-2 C23 YES +81V ring-3 C17 NO +81V ring-3 C20 NO +81V ring-3 C21 NO +81V ring-3 N16 NO +81V ring-3 C18 NO +81V ring-3 O19 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -81V SMILES ACDLabs 12.01 c3c(C#Cc1ccc(C(=O)NC(C(=O)NO)C(C)(O)C(F)F)cc1)ccc(CN2CCOCC2)c3 -81V InChI InChI 1.03 InChI=1S/C25H27F2N3O5/c1-25(33,24(26)27)21(23(32)29-34)28-22(31)20-10-8-18(9-11-20)3-2-17-4-6-19(7-5-17)16-30-12-14-35-15-13-30/h4-11,21,24,33-34H,12-16H2,1H3,(H,28,31)(H,29,32)/t21-,25+/m1/s1 -81V InChIKey InChI 1.03 QNQLYOFTAZBSGC-BWKNWUBXSA-N -81V SMILES_CANONICAL CACTVS 3.385 C[C@@](O)(C(F)F)[C@H](NC(=O)c1ccc(cc1)C#Cc2ccc(CN3CCOCC3)cc2)C(=O)NO -81V SMILES CACTVS 3.385 C[C](O)(C(F)F)[CH](NC(=O)c1ccc(cc1)C#Cc2ccc(CN3CCOCC3)cc2)C(=O)NO -81V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C[C@]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccc(cc2)CN3CCOCC3)(C(F)F)O -81V SMILES "OpenEye OEToolkits" 2.0.6 CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccc(cc2)CN3CCOCC3)(C(F)F)O +81V SMILES ACDLabs 12.01 "c3c(C#Cc1ccc(C(=O)NC(C(=O)NO)C(C)(O)C(F)F)cc1)ccc(CN2CCOCC2)c3" +81V InChI InChI 1.03 "InChI=1S/C25H27F2N3O5/c1-25(33,24(26)27)21(23(32)29-34)28-22(31)20-10-8-18(9-11-20)3-2-17-4-6-19(7-5-17)16-30-12-14-35-15-13-30/h4-11,21,24,33-34H,12-16H2,1H3,(H,28,31)(H,29,32)/t21-,25+/m1/s1" +81V InChIKey InChI 1.03 QNQLYOFTAZBSGC-BWKNWUBXSA-N +81V SMILES_CANONICAL CACTVS 3.385 "C[C@@](O)(C(F)F)[C@H](NC(=O)c1ccc(cc1)C#Cc2ccc(CN3CCOCC3)cc2)C(=O)NO" +81V SMILES CACTVS 3.385 "C[C](O)(C(F)F)[CH](NC(=O)c1ccc(cc1)C#Cc2ccc(CN3CCOCC3)cc2)C(=O)NO" +81V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccc(cc2)CN3CCOCC3)(C(F)F)O" +81V SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccc(cc2)CN3CCOCC3)(C(F)F)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -81V acedrg 243 "dictionary generator" -81V acedrg_database 11 "data source" -81V rdkit 2017.03.2 "Chemoinformatics tool" -81V refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +81V acedrg 326 "dictionary generator" +81V acedrg_database 12 "data source" +81V rdkit 2023.03.3 "Chemoinformatics tool" +81V servalcat 0.4.120 'optimization tool' diff --git a/8/85A.cif b/8/85A.cif index 1e2d9acd0..b3bf89c96 100644 --- a/8/85A.cif +++ b/8/85A.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,144 +7,207 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -85A 85A 18-CHLORO-2-OXO-17-[(PYRIDIN-4-YLMETHYL)AMINO]-2,3,11,12,13,14-HEXAHYDRO-1H,10H-4,8-(AZENO)-9,15,1,3,6-BENZODIOXATRIAZACYCLOHEPTADECINE-7-CARBONITRILE NON-POLYMER 56 34 . -# +85A 85A "18-CHLORO-2-OXO-17-[(PYRIDIN-4-YLMETHYL)AMINO]-2,3,11,12,13,14-HEXAHYDRO-1H,10H-4,8-(AZENO)-9,15,1,3,6-BENZODIOXATRIAZACYCLOHEPTADECINE-7-CARBONITRILE" NON-POLYMER 56 34 . + data_comp_85A -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -85A C1 C CR16 0 3.472 14.251 -3.323 -85A C2 C CR6 0 2.280 14.057 -2.639 -85A C3 C CR6 0 2.324 13.863 -1.243 -85A C4 C CR16 0 3.538 13.842 -0.565 -85A C5 C CR6 0 4.715 14.030 -1.257 -85A C6 C CR6 0 4.703 14.237 -2.647 -85A N7 N NH1 0 5.903 14.424 -3.318 -85A CL8 CL CL 0 6.202 14.006 -0.380 -85A C9 C CSP 0 -3.813 9.435 -0.514 -85A N10 N NSP 0 -4.372 8.450 -0.708 -85A N11 N NH1 0 1.140 13.657 -0.503 -85A C12 C C 0 0.197 14.595 -0.152 -85A N13 N NH1 0 -0.944 14.120 0.470 -85A O14 O O 0 0.313 15.797 -0.358 -85A C15 C CR6 0 -1.692 12.947 0.245 -85A N16 N NRD6 0 -1.269 12.179 -0.771 -85A C17 C CR6 0 -1.906 11.048 -1.075 -85A C18 C CR6 0 -3.066 10.651 -0.261 -85A N19 N NRD6 0 -3.472 11.433 0.764 -85A C20 C CR16 0 -2.801 12.563 1.022 -85A O21 O O2 0 1.040 14.063 -3.229 -85A C22 C CH2 0 0.894 13.627 -4.590 -85A C23 C CH2 0 -1.046 11.201 -4.247 -85A C24 C CH2 0 -0.451 10.620 -2.988 -85A O25 O O2 0 -1.524 10.241 -2.096 -85A C26 C CH2 0 -0.566 13.603 -4.970 -85A C27 C CH2 0 -1.430 12.670 -4.149 -85A C28 C CH2 0 6.029 14.592 -4.756 -85A C29 C CR6 0 7.441 14.823 -5.241 -85A C30 C CR16 0 8.094 13.898 -6.043 -85A C31 C CR16 0 9.385 14.158 -6.463 -85A N32 N NRD6 0 10.057 15.266 -6.140 -85A C33 C CR16 0 9.423 16.153 -5.369 -85A C34 C CR16 0 8.134 15.977 -4.904 -85A H1 H H 0 3.464 14.390 -4.249 -85A H4 H H 0 3.555 13.703 0.370 -85A HN7 H H 0 6.632 14.440 -2.837 -85A H11 H H 0 1.010 12.835 -0.222 -85A H13 H H 0 -1.245 14.648 1.116 -85A H20 H H 0 -3.085 13.105 1.736 -85A H221 H H 0 1.286 12.737 -4.697 -85A H222 H H 0 1.369 14.242 -5.185 -85A H231 H H 0 -1.846 10.685 -4.481 -85A H232 H H 0 -0.402 11.088 -4.978 -85A H241 H H 0 0.148 11.271 -2.568 -85A H242 H H 0 0.080 9.829 -3.213 -85A H261 H H 0 -0.638 13.345 -5.913 -85A H262 H H 0 -0.924 14.512 -4.887 -85A H271 H H 0 -1.393 12.953 -3.216 -85A H272 H H 0 -2.360 12.768 -4.445 -85A H281 H H 0 5.479 15.355 -5.030 -85A H282 H H 0 5.669 13.794 -5.196 -85A H30 H H 0 7.662 13.097 -6.300 -85A H31 H H 0 9.817 13.520 -7.006 -85A H33 H H 0 9.881 16.941 -5.131 -85A H34 H H 0 7.729 16.635 -4.360 +85A C1 C1 C CR16 0 3.365 14.452 -3.242 +85A C2 C2 C CR6 0 2.225 14.447 -2.455 +85A C3 C3 C CR6 0 2.301 13.889 -1.166 +85A C4 C4 C CR16 0 3.529 13.509 -0.648 +85A C5 C5 C CR6 0 4.654 13.570 -1.430 +85A C6 C6 C CR6 0 4.607 14.048 -2.738 +85A N7 N7 N NH1 0 5.803 14.079 -3.486 +85A CL8 CL8 CL CL 0 6.163 13.043 -0.760 +85A C9 C9 C CSP 0 -3.397 9.337 -0.428 +85A N10 N10 N NSP 0 -3.880 8.315 -0.597 +85A N11 N11 N NH1 0 1.156 13.867 -0.333 +85A C12 C12 C C 0 0.141 14.771 -0.108 +85A N13 N13 N NH1 0 -1.066 14.271 0.366 +85A O14 O14 O O 0 0.254 15.980 -0.278 +85A C15 C15 C CR6 0 -1.674 13.011 0.240 +85A N16 N16 N N20 0 -1.224 12.292 -0.796 +85A C17 C17 C CR6 0 -1.731 11.100 -1.038 +85A C18 C18 C CR6 0 -2.786 10.631 -0.214 +85A N19 N19 N N20 0 -3.275 11.351 0.812 +85A C20 C20 C CR16 0 -2.741 12.547 1.023 +85A O21 O21 O O 0 0.942 14.773 -2.868 +85A C22 C22 C CH2 0 0.414 14.984 -4.198 +85A C23 C23 C CH2 0 -1.079 11.377 -4.220 +85A C24 C24 C CH2 0 -0.373 10.719 -3.039 +85A O25 O25 O O 0 -1.340 10.286 -2.046 +85A C26 C26 C CH2 0 0.099 13.628 -4.804 +85A C27 C27 C CH2 0 -1.137 12.909 -4.249 +85A C28 C28 C CH2 0 6.017 14.474 -4.876 +85A C29 C29 C CR6 0 7.470 14.577 -5.297 +85A C30 C30 C CR16 0 8.213 13.446 -5.593 +85A C31 C31 C CR16 0 9.534 13.583 -5.975 +85A N32 N32 N N20 0 10.154 14.757 -6.080 +85A C33 C33 C CR16 0 9.436 15.842 -5.794 +85A C34 C34 C CR16 0 8.111 15.801 -5.405 +85A H1 H1 H H 0 3.310 14.784 -4.117 +85A H4 H4 H H 0 3.586 13.184 0.230 +85A HN7 HN7 H H 0 6.521 13.826 -3.061 +85A H11 H11 H H 0 1.102 13.131 0.139 +85A H13 H13 H H 0 -1.527 14.864 0.832 +85A H20 H20 H H 0 -3.049 13.070 1.738 +85A H221 H221 H H 0 1.074 15.457 -4.752 +85A H222 H222 H H 0 -0.400 15.535 -4.151 +85A H231 H231 H H 0 -0.643 11.068 -5.044 +85A H232 H232 H H 0 -2.002 11.041 -4.246 +85A H241 H241 H H 0 0.276 11.341 -2.638 +85A H242 H242 H H 0 0.128 9.936 -3.358 +85A H261 H261 H H 0 0.884 13.050 -4.680 +85A H262 H262 H H 0 -0.024 13.746 -5.771 +85A H271 H271 H H 0 -1.312 13.233 -3.338 +85A H272 H272 H H 0 -1.912 13.174 -4.791 +85A H281 H281 H H 0 5.582 15.343 -5.023 +85A H282 H282 H H 0 5.568 13.821 -5.456 +85A H30 H30 H H 0 7.823 12.593 -5.536 +85A H31 H31 H H 0 10.027 12.803 -6.173 +85A H33 H33 H H 0 9.857 16.683 -5.862 +85A H34 H34 H H 0 7.648 16.597 -5.215 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +85A C1 C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|Cl<1>,1|C<3>,1|N<3>} +85A C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(OC){1|C<3>,1|H<1>,1|N<3>} +85A C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NCH){1|Cl<1>,1|C<3>,1|H<1>} +85A C4 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]N)(H){1|C<3>,1|N<3>,1|O<2>} +85A C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(Cl){1|C<3>,1|H<1>,1|N<3>} +85A C6 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(NCH){1|C<3>,1|H<1>,1|O<2>} +85A N7 N(C[6a]C[6a]2)(CC[6a]HH)(H) +85A CL8 Cl(C[6a]C[6a]2) +85A C9 C(C[6a]C[6a]N[6a])(N) +85A N10 N(CC[6a]) +85A N11 N(C[6a]C[6a]2)(CNO)(H) +85A C12 C(NC[6a]H)2(O) +85A N13 N(C[6a]C[6a]N[6a])(CNO)(H) +85A O14 O(CNN) +85A C15 C[6a](C[6a]N[6a]H)(N[6a]C[6a])(NCH){1|C<3>,1|O<2>} +85A N16 N[6a](C[6a]C[6a]N)(C[6a]C[6a]O){1|C<2>,1|H<1>,1|N<2>} +85A C17 C[6a](C[6a]N[6a]C)(N[6a]C[6a])(OC){1|C<3>,1|N<3>} +85A C18 C[6a](C[6a]N[6a]O)(N[6a]C[6a])(CN){1|C<3>,1|H<1>} +85A N19 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|N<2>,1|N<3>,1|O<2>} +85A C20 C[6a](C[6a]N[6a]N)(N[6a]C[6a])(H){1|C<2>,1|C<3>} +85A O21 O(C[6a]C[6a]2)(CCHH) +85A C22 C(OC[6a])(CCHH)(H)2 +85A C23 C(CCHH)(CHHO)(H)2 +85A C24 C(OC[6a])(CCHH)(H)2 +85A O25 O(C[6a]C[6a]N[6a])(CCHH) +85A C26 C(CCHH)(CHHO)(H)2 +85A C27 C(CCHH)2(H)2 +85A C28 C(C[6a]C[6a]2)(NC[6a]H)(H)2 +85A C29 C[6a](C[6a]C[6a]H)2(CHHN){1|N<2>,2|H<1>} +85A C30 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +85A C31 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +85A N32 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +85A C33 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +85A C34 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +85A H1 H(C[6a]C[6a]2) +85A H4 H(C[6a]C[6a]2) +85A HN7 H(NC[6a]C) +85A H11 H(NC[6a]C) +85A H13 H(NC[6a]C) +85A H20 H(C[6a]C[6a]N[6a]) +85A H221 H(CCHO) +85A H222 H(CCHO) +85A H231 H(CCCH) +85A H232 H(CCCH) +85A H241 H(CCHO) +85A H242 H(CCHO) +85A H261 H(CCCH) +85A H262 H(CCCH) +85A H271 H(CCCH) +85A H272 H(CCCH) +85A H281 H(CC[6a]HN) +85A H282 H(CC[6a]HN) +85A H30 H(C[6a]C[6a]2) +85A H31 H(C[6a]C[6a]N[6a]) +85A H33 H(C[6a]C[6a]N[6a]) +85A H34 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -85A C1 C6 DOUBLE y 1.394 0.0119 1.394 0.0119 -85A C1 C2 SINGLE y 1.380 0.0100 1.380 0.0100 -85A C2 C3 DOUBLE y 1.404 0.0100 1.404 0.0100 -85A C2 O21 SINGLE n 1.367 0.0100 1.367 0.0100 -85A C3 N11 SINGLE n 1.410 0.0100 1.410 0.0100 -85A C3 C4 SINGLE y 1.387 0.0100 1.387 0.0100 -85A C4 C5 DOUBLE y 1.376 0.0100 1.376 0.0100 -85A C5 CL8 SINGLE n 1.727 0.0111 1.727 0.0111 -85A C5 C6 SINGLE y 1.398 0.0128 1.398 0.0128 -85A C6 N7 SINGLE n 1.374 0.0158 1.374 0.0158 -85A N7 C28 SINGLE n 1.448 0.0127 1.448 0.0127 -85A C9 N10 TRIPLE n 1.149 0.0200 1.149 0.0200 -85A C9 C18 SINGLE n 1.449 0.0100 1.449 0.0100 -85A N11 C12 SINGLE n 1.371 0.0114 1.371 0.0114 -85A C12 N13 SINGLE n 1.380 0.0100 1.380 0.0100 -85A C12 O14 DOUBLE n 1.225 0.0102 1.225 0.0102 -85A N13 C15 SINGLE n 1.404 0.0136 1.404 0.0136 -85A C15 C20 DOUBLE y 1.405 0.0124 1.405 0.0124 -85A C15 N16 SINGLE y 1.338 0.0104 1.338 0.0104 -85A N16 C17 DOUBLE y 1.325 0.0125 1.325 0.0125 -85A C17 O25 SINGLE n 1.349 0.0100 1.349 0.0100 -85A C17 C18 SINGLE y 1.450 0.0200 1.450 0.0200 -85A C18 N19 DOUBLE y 1.339 0.0168 1.339 0.0168 -85A N19 C20 SINGLE y 1.334 0.0134 1.334 0.0134 -85A O21 C22 SINGLE n 1.432 0.0101 1.432 0.0101 -85A C22 C26 SINGLE n 1.506 0.0128 1.506 0.0128 -85A C23 C27 SINGLE n 1.509 0.0200 1.509 0.0200 -85A C23 C24 SINGLE n 1.506 0.0128 1.506 0.0128 -85A C24 O25 SINGLE n 1.440 0.0100 1.440 0.0100 -85A C26 C27 SINGLE n 1.509 0.0200 1.509 0.0200 -85A C28 C29 SINGLE n 1.511 0.0100 1.511 0.0100 -85A C29 C34 SINGLE y 1.384 0.0100 1.384 0.0100 -85A C29 C30 DOUBLE y 1.384 0.0100 1.384 0.0100 -85A C30 C31 SINGLE y 1.378 0.0103 1.378 0.0103 -85A C31 N32 DOUBLE y 1.331 0.0107 1.331 0.0107 -85A N32 C33 SINGLE y 1.331 0.0107 1.331 0.0107 -85A C33 C34 DOUBLE y 1.378 0.0103 1.378 0.0103 -85A C1 H1 SINGLE n 1.082 0.0130 0.942 0.0200 -85A C4 H4 SINGLE n 1.082 0.0130 0.946 0.0200 -85A N7 HN7 SINGLE n 1.016 0.0100 0.871 0.0200 -85A N11 H11 SINGLE n 1.016 0.0100 0.879 0.0200 -85A N13 H13 SINGLE n 1.016 0.0100 0.887 0.0200 -85A C20 H20 SINGLE n 1.082 0.0130 0.940 0.0115 -85A C22 H221 SINGLE n 1.089 0.0100 0.979 0.0131 -85A C22 H222 SINGLE n 1.089 0.0100 0.979 0.0131 -85A C23 H231 SINGLE n 1.089 0.0100 0.980 0.0166 -85A C23 H232 SINGLE n 1.089 0.0100 0.980 0.0166 -85A C24 H241 SINGLE n 1.089 0.0100 0.979 0.0131 -85A C24 H242 SINGLE n 1.089 0.0100 0.979 0.0131 -85A C26 H261 SINGLE n 1.089 0.0100 0.980 0.0166 -85A C26 H262 SINGLE n 1.089 0.0100 0.980 0.0166 -85A C27 H271 SINGLE n 1.089 0.0100 0.981 0.0163 -85A C27 H272 SINGLE n 1.089 0.0100 0.981 0.0163 -85A C28 H281 SINGLE n 1.089 0.0100 0.980 0.0114 -85A C28 H282 SINGLE n 1.089 0.0100 0.980 0.0114 -85A C30 H30 SINGLE n 1.082 0.0130 0.945 0.0100 -85A C31 H31 SINGLE n 1.082 0.0130 0.943 0.0162 -85A C33 H33 SINGLE n 1.082 0.0130 0.943 0.0162 -85A C34 H34 SINGLE n 1.082 0.0130 0.945 0.0100 +85A C1 C6 DOUBLE y 1.394 0.0100 1.394 0.0100 +85A C1 C2 SINGLE y 1.380 0.0100 1.380 0.0100 +85A C2 C3 DOUBLE y 1.403 0.0100 1.403 0.0100 +85A C2 O21 SINGLE n 1.362 0.0200 1.362 0.0200 +85A C3 N11 SINGLE n 1.411 0.0100 1.411 0.0100 +85A C3 C4 SINGLE y 1.387 0.0100 1.387 0.0100 +85A C4 C5 DOUBLE y 1.373 0.0110 1.373 0.0110 +85A C5 CL8 SINGLE n 1.733 0.0107 1.733 0.0107 +85A C5 C6 SINGLE y 1.393 0.0100 1.393 0.0100 +85A C6 N7 SINGLE n 1.381 0.0200 1.381 0.0200 +85A N7 C28 SINGLE n 1.451 0.0148 1.451 0.0148 +85A C9 N10 TRIPLE n 1.143 0.0100 1.143 0.0100 +85A C9 C18 SINGLE n 1.447 0.0101 1.447 0.0101 +85A N11 C12 SINGLE n 1.370 0.0123 1.370 0.0123 +85A C12 N13 SINGLE n 1.382 0.0128 1.382 0.0128 +85A C12 O14 DOUBLE n 1.225 0.0119 1.225 0.0119 +85A N13 C15 SINGLE n 1.401 0.0100 1.401 0.0100 +85A C15 C20 DOUBLE y 1.404 0.0100 1.404 0.0100 +85A C15 N16 SINGLE y 1.339 0.0107 1.339 0.0107 +85A N16 C17 DOUBLE y 1.315 0.0100 1.315 0.0100 +85A C17 O25 SINGLE n 1.345 0.0100 1.345 0.0100 +85A C17 C18 SINGLE y 1.412 0.0200 1.412 0.0200 +85A C18 N19 DOUBLE y 1.344 0.0124 1.344 0.0124 +85A N19 C20 SINGLE y 1.328 0.0100 1.328 0.0100 +85A O21 C22 SINGLE n 1.439 0.0123 1.439 0.0123 +85A C22 C26 SINGLE n 1.504 0.0190 1.504 0.0190 +85A C23 C27 SINGLE n 1.526 0.0107 1.526 0.0107 +85A C23 C24 SINGLE n 1.504 0.0190 1.504 0.0190 +85A C24 O25 SINGLE n 1.441 0.0127 1.441 0.0127 +85A C26 C27 SINGLE n 1.526 0.0107 1.526 0.0107 +85A C28 C29 SINGLE n 1.514 0.0100 1.514 0.0100 +85A C29 C34 SINGLE y 1.385 0.0104 1.385 0.0104 +85A C29 C30 DOUBLE y 1.385 0.0104 1.385 0.0104 +85A C30 C31 SINGLE y 1.382 0.0100 1.382 0.0100 +85A C31 N32 DOUBLE y 1.332 0.0156 1.332 0.0156 +85A N32 C33 SINGLE y 1.332 0.0156 1.332 0.0156 +85A C33 C34 DOUBLE y 1.382 0.0100 1.382 0.0100 +85A C1 H1 SINGLE n 1.085 0.0150 0.940 0.0192 +85A C4 H4 SINGLE n 1.085 0.0150 0.938 0.0190 +85A N7 HN7 SINGLE n 1.013 0.0120 0.869 0.0200 +85A N11 H11 SINGLE n 1.013 0.0120 0.874 0.0200 +85A N13 H13 SINGLE n 1.013 0.0120 0.881 0.0200 +85A C20 H20 SINGLE n 1.085 0.0150 0.938 0.0150 +85A C22 H221 SINGLE n 1.092 0.0100 0.983 0.0200 +85A C22 H222 SINGLE n 1.092 0.0100 0.983 0.0200 +85A C23 H231 SINGLE n 1.092 0.0100 0.982 0.0161 +85A C23 H232 SINGLE n 1.092 0.0100 0.982 0.0161 +85A C24 H241 SINGLE n 1.092 0.0100 0.983 0.0200 +85A C24 H242 SINGLE n 1.092 0.0100 0.983 0.0200 +85A C26 H261 SINGLE n 1.092 0.0100 0.982 0.0161 +85A C26 H262 SINGLE n 1.092 0.0100 0.982 0.0161 +85A C27 H271 SINGLE n 1.092 0.0100 0.982 0.0163 +85A C27 H272 SINGLE n 1.092 0.0100 0.982 0.0163 +85A C28 H281 SINGLE n 1.092 0.0100 0.982 0.0142 +85A C28 H282 SINGLE n 1.092 0.0100 0.982 0.0142 +85A C30 H30 SINGLE n 1.085 0.0150 0.940 0.0102 +85A C31 H31 SINGLE n 1.085 0.0150 0.943 0.0157 +85A C33 H33 SINGLE n 1.085 0.0150 0.943 0.0157 +85A C34 H34 SINGLE n 1.085 0.0150 0.940 0.0102 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -153,105 +215,106 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -85A C6 C1 C2 120.029 1.50 -85A C6 C1 H1 119.452 1.50 -85A C2 C1 H1 120.519 1.50 -85A C1 C2 C3 119.423 1.50 -85A C1 C2 O21 123.654 3.00 -85A C3 C2 O21 116.923 1.50 -85A C2 C3 N11 117.837 2.41 -85A C2 C3 C4 120.777 1.96 -85A N11 C3 C4 121.386 3.00 -85A C3 C4 C5 119.757 1.50 -85A C3 C4 H4 120.087 1.50 -85A C5 C4 H4 120.156 1.50 -85A C4 C5 CL8 118.759 1.50 -85A C4 C5 C6 120.628 1.59 -85A CL8 C5 C6 120.613 1.50 -85A C1 C6 C5 119.386 1.81 -85A C1 C6 N7 120.366 1.76 -85A C5 C6 N7 120.247 2.08 -85A C6 N7 C28 123.176 1.76 -85A C6 N7 HN7 118.085 2.04 -85A C28 N7 HN7 118.739 1.50 -85A N10 C9 C18 177.968 1.50 -85A C3 N11 C12 126.462 2.10 -85A C3 N11 H11 116.520 1.72 -85A C12 N11 H11 117.019 1.80 -85A N11 C12 N13 116.314 1.50 -85A N11 C12 O14 124.116 1.50 -85A N13 C12 O14 119.569 1.56 -85A C12 N13 C15 130.315 1.50 -85A C12 N13 H13 113.872 2.42 -85A C15 N13 H13 115.813 1.88 -85A N13 C15 C20 122.675 3.00 -85A N13 C15 N16 116.018 2.68 -85A C20 C15 N16 121.308 1.50 -85A C15 N16 C17 119.026 1.50 -85A N16 C17 O25 119.383 2.62 -85A N16 C17 C18 119.716 2.48 -85A O25 C17 C18 120.902 3.00 -85A C9 C18 C17 122.443 1.50 -85A C9 C18 N19 117.841 1.50 -85A C17 C18 N19 119.716 2.48 -85A C18 N19 C20 118.501 1.50 -85A C15 C20 N19 121.734 1.50 -85A C15 C20 H20 119.747 1.50 -85A N19 C20 H20 118.519 1.50 -85A C2 O21 C22 118.361 1.50 -85A O21 C22 C26 107.985 2.03 -85A O21 C22 H221 109.943 1.50 -85A O21 C22 H222 109.943 1.50 -85A C26 C22 H221 110.162 1.50 -85A C26 C22 H222 110.162 1.50 -85A H221 C22 H222 108.474 1.50 -85A C27 C23 C24 113.147 2.01 -85A C27 C23 H231 108.944 1.50 -85A C27 C23 H232 108.944 1.50 -85A C24 C23 H231 108.916 1.50 -85A C24 C23 H232 108.916 1.50 -85A H231 C23 H232 107.788 1.50 -85A C23 C24 O25 108.230 2.17 -85A C23 C24 H241 110.162 1.50 -85A C23 C24 H242 110.162 1.50 -85A O25 C24 H241 110.204 1.50 -85A O25 C24 H242 110.204 1.50 -85A H241 C24 H242 108.474 1.50 -85A C17 O25 C24 117.327 1.50 -85A C22 C26 C27 113.147 2.01 -85A C22 C26 H261 108.916 1.50 -85A C22 C26 H262 108.916 1.50 -85A C27 C26 H261 108.944 1.50 -85A C27 C26 H262 108.944 1.50 -85A H261 C26 H262 107.788 1.50 -85A C23 C27 C26 113.512 1.50 -85A C23 C27 H271 108.902 1.50 -85A C23 C27 H272 108.902 1.50 -85A C26 C27 H271 108.902 1.50 -85A C26 C27 H272 108.902 1.50 -85A H271 C27 H272 107.646 1.50 -85A N7 C28 C29 114.235 2.06 -85A N7 C28 H281 108.755 1.50 -85A N7 C28 H282 108.755 1.50 -85A C29 C28 H281 108.855 1.50 -85A C29 C28 H282 108.855 1.50 -85A H281 C28 H282 107.706 1.50 -85A C28 C29 C34 121.365 1.59 -85A C28 C29 C30 121.365 1.59 -85A C34 C29 C30 117.270 1.50 -85A C29 C30 C31 119.395 1.50 -85A C29 C30 H30 120.324 1.50 -85A C31 C30 H30 120.281 1.50 -85A C30 C31 N32 123.674 1.50 -85A C30 C31 H31 118.347 1.50 -85A N32 C31 H31 117.979 1.50 -85A C31 N32 C33 116.593 1.50 -85A N32 C33 C34 123.674 1.50 -85A N32 C33 H33 117.979 1.50 -85A C34 C33 H33 118.347 1.50 -85A C29 C34 C33 119.395 1.50 -85A C29 C34 H34 120.324 1.50 -85A C33 C34 H34 120.281 1.50 +85A C6 C1 C2 120.159 1.50 +85A C6 C1 H1 119.503 1.50 +85A C2 C1 H1 120.338 2.79 +85A C1 C2 C3 119.452 2.05 +85A C1 C2 O21 125.651 1.50 +85A C3 C2 O21 114.898 1.50 +85A C2 C3 N11 117.647 1.50 +85A C2 C3 C4 120.561 2.52 +85A N11 C3 C4 121.792 3.00 +85A C3 C4 C5 119.874 1.50 +85A C3 C4 H4 120.032 1.50 +85A C5 C4 H4 120.094 1.50 +85A C4 C5 CL8 119.089 1.50 +85A C4 C5 C6 120.740 2.48 +85A CL8 C5 C6 120.172 1.50 +85A C1 C6 C5 119.214 3.00 +85A C1 C6 N7 119.265 3.00 +85A C5 C6 N7 121.521 2.31 +85A C6 N7 C28 123.395 3.00 +85A C6 N7 HN7 118.273 3.00 +85A C28 N7 HN7 118.332 3.00 +85A N10 C9 C18 180.000 3.00 +85A C3 N11 C12 127.425 3.00 +85A C3 N11 H11 115.740 3.00 +85A C12 N11 H11 116.820 3.00 +85A N11 C12 N13 116.297 1.50 +85A N11 C12 O14 124.153 1.50 +85A N13 C12 O14 119.550 2.73 +85A C12 N13 C15 129.766 3.00 +85A C12 N13 H13 114.139 3.00 +85A C15 N13 H13 116.095 3.00 +85A N13 C15 C20 124.574 1.50 +85A N13 C15 N16 114.471 3.00 +85A C20 C15 N16 120.955 1.50 +85A C15 N16 C17 118.708 1.50 +85A N16 C17 O25 120.570 3.00 +85A N16 C17 C18 120.842 3.00 +85A O25 C17 C18 118.588 1.69 +85A C9 C18 C17 121.926 1.50 +85A C9 C18 N19 117.232 2.86 +85A C17 C18 N19 120.842 3.00 +85A C18 N19 C20 117.224 2.25 +85A C15 C20 N19 121.429 1.50 +85A C15 C20 H20 119.225 1.50 +85A N19 C20 H20 119.346 1.50 +85A C2 O21 C22 117.706 3.00 +85A O21 C22 C26 108.096 3.00 +85A O21 C22 H221 109.949 1.50 +85A O21 C22 H222 109.949 1.50 +85A C26 C22 H221 110.112 1.50 +85A C26 C22 H222 110.112 1.50 +85A H221 C22 H222 108.429 1.50 +85A C27 C23 C24 113.160 3.00 +85A C27 C23 H231 108.918 1.50 +85A C27 C23 H232 108.918 1.50 +85A C24 C23 H231 108.920 1.50 +85A C24 C23 H232 108.920 1.50 +85A H231 C23 H232 107.780 1.50 +85A C23 C24 O25 109.462 3.00 +85A C23 C24 H241 110.112 1.50 +85A C23 C24 H242 110.112 1.50 +85A O25 C24 H241 109.904 1.50 +85A O25 C24 H242 109.904 1.50 +85A H241 C24 H242 108.429 1.50 +85A C17 O25 C24 117.442 1.50 +85A C22 C26 C27 113.160 3.00 +85A C22 C26 H261 108.920 1.50 +85A C22 C26 H262 108.920 1.50 +85A C27 C26 H261 108.918 1.50 +85A C27 C26 H262 108.918 1.50 +85A H261 C26 H262 107.780 1.50 +85A C23 C27 C26 114.200 1.90 +85A C23 C27 H271 108.850 1.50 +85A C23 C27 H272 108.850 1.50 +85A C26 C27 H271 108.850 1.50 +85A C26 C27 H272 108.850 1.50 +85A H271 C27 H272 107.566 1.82 +85A N7 C28 C29 113.460 3.00 +85A N7 C28 H281 108.827 1.50 +85A N7 C28 H282 108.827 1.50 +85A C29 C28 H281 108.943 1.50 +85A C29 C28 H282 108.943 1.50 +85A H281 C28 H282 107.761 1.50 +85A C28 C29 C34 121.349 2.04 +85A C28 C29 C30 121.349 2.04 +85A C34 C29 C30 117.302 1.50 +85A C29 C30 C31 119.389 1.50 +85A C29 C30 H30 120.326 1.50 +85A C31 C30 H30 120.293 1.50 +85A C30 C31 N32 123.583 1.50 +85A C30 C31 H31 118.380 1.50 +85A N32 C31 H31 118.042 1.50 +85A C31 N32 C33 116.729 2.24 +85A N32 C33 C34 123.583 1.50 +85A N32 C33 H33 118.042 1.50 +85A C34 C33 H33 118.380 1.50 +85A C29 C34 C33 119.389 1.50 +85A C29 C34 H34 120.326 1.50 +85A C33 C34 H34 120.293 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -262,113 +325,139 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -85A const_52 C6 C1 C2 O21 180.000 10.0 2 -85A const_16 C2 C1 C6 N7 180.000 10.0 2 -85A sp2_sp2_11 N13 C12 N11 C3 180.000 5.0 2 -85A sp2_sp2_15 N11 C12 N13 C15 180.000 5.0 2 -85A sp2_sp2_19 C20 C15 N13 C12 180.000 5.0 2 -85A const_56 N13 C15 N16 C17 180.000 10.0 2 -85A const_sp2_sp2_3 N13 C15 C20 N19 180.000 5.0 2 -85A const_14 O25 C17 N16 C15 180.000 10.0 2 -85A const_12 O25 C17 C18 C9 0.000 10.0 2 -85A sp2_sp2_23 N16 C17 O25 C24 180.000 5.0 2 -85A const_sp2_sp2_8 C9 C18 N19 C20 180.000 5.0 2 -85A const_sp2_sp2_5 C15 C20 N19 C18 0.000 5.0 2 -85A const_34 O21 C2 C3 N11 0.000 10.0 2 -85A sp2_sp2_1 C1 C2 O21 C22 180.000 5.0 2 -85A sp3_sp3_1 C26 C22 O21 C2 180.000 10.0 3 -85A sp3_sp3_4 O21 C22 C26 C27 180.000 10.0 3 -85A sp3_sp3_22 C27 C23 C24 O25 180.000 10.0 3 -85A sp3_sp3_13 C24 C23 C27 C26 180.000 10.0 3 -85A sp3_sp3_31 C23 C24 O25 C17 180.000 10.0 3 -85A sp3_sp3_34 C22 C26 C27 C23 180.000 10.0 3 -85A sp2_sp3_8 C34 C29 C28 N7 -90.000 10.0 6 -85A const_59 C28 C29 C30 C31 180.000 10.0 2 -85A const_37 C28 C29 C34 C33 180.000 10.0 2 -85A const_47 C29 C30 C31 N32 0.000 10.0 2 -85A sp2_sp2_3 C2 C3 N11 C12 180.000 5.0 2 -85A const_29 N11 C3 C4 C5 180.000 10.0 2 -85A const_45 C30 C31 N32 C33 0.000 10.0 2 -85A const_43 C34 C33 N32 C31 0.000 10.0 2 -85A const_39 N32 C33 C34 C29 0.000 10.0 2 -85A const_24 C3 C4 C5 CL8 180.000 10.0 2 -85A const_22 CL8 C5 C6 N7 0.000 10.0 2 -85A sp2_sp2_7 C1 C6 N7 C28 180.000 5.0 2 -85A sp2_sp3_2 C6 N7 C28 C29 120.000 10.0 6 -85A other_tor_1 N10 C9 C18 C17 90.000 10.0 1 +85A const_0 C6 C1 C2 O21 180.000 0.0 1 +85A const_1 C2 C1 C6 N7 180.000 0.0 1 +85A sp2_sp2_1 N13 C12 N11 C3 180.000 5.0 2 +85A sp2_sp2_2 N11 C12 N13 C15 180.000 5.0 2 +85A sp2_sp2_3 C20 C15 N13 C12 180.000 5.0 2 +85A const_2 N13 C15 N16 C17 180.000 0.0 1 +85A const_3 N13 C15 C20 N19 180.000 0.0 1 +85A const_4 O25 C17 N16 C15 180.000 0.0 1 +85A const_5 O25 C17 C18 C9 0.000 0.0 1 +85A sp2_sp2_4 N16 C17 O25 C24 180.000 5.0 2 +85A const_6 C9 C18 N19 C20 180.000 0.0 1 +85A const_7 C15 C20 N19 C18 0.000 0.0 1 +85A const_8 O21 C2 C3 N11 0.000 0.0 1 +85A sp2_sp2_5 C1 C2 O21 C22 180.000 5.0 2 +85A sp2_sp3_1 C26 C22 O21 C2 180.000 20.0 3 +85A sp3_sp3_1 O21 C22 C26 C27 180.000 10.0 3 +85A sp3_sp3_2 C27 C23 C24 O25 180.000 10.0 3 +85A sp3_sp3_3 C24 C23 C27 C26 180.000 10.0 3 +85A sp2_sp3_2 C23 C24 O25 C17 180.000 20.0 3 +85A sp3_sp3_4 C22 C26 C27 C23 180.000 10.0 3 +85A sp2_sp3_3 C34 C29 C28 N7 -90.000 20.0 6 +85A const_9 C28 C29 C30 C31 180.000 0.0 1 +85A const_10 C28 C29 C34 C33 180.000 0.0 1 +85A const_11 C29 C30 C31 N32 0.000 0.0 1 +85A sp2_sp2_6 C2 C3 N11 C12 180.000 5.0 2 +85A const_12 N11 C3 C4 C5 180.000 0.0 1 +85A const_13 C30 C31 N32 C33 0.000 0.0 1 +85A const_14 C34 C33 N32 C31 0.000 0.0 1 +85A const_15 N32 C33 C34 C29 0.000 0.0 1 +85A const_16 C3 C4 C5 CL8 180.000 0.0 1 +85A const_17 CL8 C5 C6 N7 0.000 0.0 1 +85A sp2_sp2_7 C1 C6 N7 C28 180.000 5.0 2 +85A sp2_sp3_4 C6 N7 C28 C29 120.000 20.0 6 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -85A plan-1 C1 0.020 -85A plan-1 C2 0.020 -85A plan-1 C3 0.020 -85A plan-1 C4 0.020 -85A plan-1 C5 0.020 -85A plan-1 C6 0.020 -85A plan-1 CL8 0.020 -85A plan-1 H1 0.020 -85A plan-1 H4 0.020 -85A plan-1 N11 0.020 -85A plan-1 N7 0.020 -85A plan-1 O21 0.020 -85A plan-2 C15 0.020 -85A plan-2 C17 0.020 -85A plan-2 C18 0.020 -85A plan-2 C20 0.020 -85A plan-2 C9 0.020 -85A plan-2 H20 0.020 -85A plan-2 N13 0.020 -85A plan-2 N16 0.020 -85A plan-2 N19 0.020 -85A plan-2 O25 0.020 -85A plan-3 C28 0.020 -85A plan-3 C29 0.020 -85A plan-3 C30 0.020 -85A plan-3 C31 0.020 -85A plan-3 C33 0.020 -85A plan-3 C34 0.020 -85A plan-3 H30 0.020 -85A plan-3 H31 0.020 -85A plan-3 H33 0.020 -85A plan-3 H34 0.020 -85A plan-3 N32 0.020 -85A plan-4 C28 0.020 -85A plan-4 C6 0.020 -85A plan-4 HN7 0.020 -85A plan-4 N7 0.020 -85A plan-5 C12 0.020 -85A plan-5 C3 0.020 -85A plan-5 H11 0.020 -85A plan-5 N11 0.020 -85A plan-6 C12 0.020 -85A plan-6 N11 0.020 -85A plan-6 N13 0.020 -85A plan-6 O14 0.020 -85A plan-7 C12 0.020 -85A plan-7 C15 0.020 -85A plan-7 H13 0.020 -85A plan-7 N13 0.020 +85A plan-1 C1 0.020 +85A plan-1 C2 0.020 +85A plan-1 C3 0.020 +85A plan-1 C4 0.020 +85A plan-1 C5 0.020 +85A plan-1 C6 0.020 +85A plan-1 CL8 0.020 +85A plan-1 H1 0.020 +85A plan-1 H4 0.020 +85A plan-1 N11 0.020 +85A plan-1 N7 0.020 +85A plan-1 O21 0.020 +85A plan-2 C15 0.020 +85A plan-2 C17 0.020 +85A plan-2 C18 0.020 +85A plan-2 C20 0.020 +85A plan-2 C9 0.020 +85A plan-2 H20 0.020 +85A plan-2 N13 0.020 +85A plan-2 N16 0.020 +85A plan-2 N19 0.020 +85A plan-2 O25 0.020 +85A plan-3 C28 0.020 +85A plan-3 C29 0.020 +85A plan-3 C30 0.020 +85A plan-3 C31 0.020 +85A plan-3 C33 0.020 +85A plan-3 C34 0.020 +85A plan-3 H30 0.020 +85A plan-3 H31 0.020 +85A plan-3 H33 0.020 +85A plan-3 H34 0.020 +85A plan-3 N32 0.020 +85A plan-4 C28 0.020 +85A plan-4 C6 0.020 +85A plan-4 HN7 0.020 +85A plan-4 N7 0.020 +85A plan-5 C12 0.020 +85A plan-5 C3 0.020 +85A plan-5 H11 0.020 +85A plan-5 N11 0.020 +85A plan-6 C12 0.020 +85A plan-6 N11 0.020 +85A plan-6 N13 0.020 +85A plan-6 O14 0.020 +85A plan-7 C12 0.020 +85A plan-7 C15 0.020 +85A plan-7 H13 0.020 +85A plan-7 N13 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +85A ring-1 C1 YES +85A ring-1 C2 YES +85A ring-1 C3 YES +85A ring-1 C4 YES +85A ring-1 C5 YES +85A ring-1 C6 YES +85A ring-2 C15 YES +85A ring-2 N16 YES +85A ring-2 C17 YES +85A ring-2 C18 YES +85A ring-2 N19 YES +85A ring-2 C20 YES +85A ring-3 C29 YES +85A ring-3 C30 YES +85A ring-3 C31 YES +85A ring-3 N32 YES +85A ring-3 C33 YES +85A ring-3 C34 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -85A SMILES ACDLabs 10.04 Clc4cc2c(OCCCCCOc1nc(cnc1C#N)NC(=O)N2)cc4NCc3ccncc3 -85A SMILES_CANONICAL CACTVS 3.341 Clc1cc2NC(=O)Nc3cnc(C#N)c(OCCCCCOc2cc1NCc4ccncc4)n3 -85A SMILES CACTVS 3.341 Clc1cc2NC(=O)Nc3cnc(C#N)c(OCCCCCOc2cc1NCc4ccncc4)n3 -85A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cnccc1CNc2cc3c(cc2Cl)NC(=O)Nc4cnc(c(n4)OCCCCCO3)C#N -85A SMILES "OpenEye OEToolkits" 1.5.0 c1cnccc1CNc2cc3c(cc2Cl)NC(=O)Nc4cnc(c(n4)OCCCCCO3)C#N -85A InChI InChI 1.03 InChI=1S/C23H22ClN7O3/c24-16-10-18-20(11-17(16)27-13-15-4-6-26-7-5-15)33-8-2-1-3-9-34-22-19(12-25)28-14-21(30-22)31-23(32)29-18/h4-7,10-11,14,27H,1-3,8-9,13H2,(H2,29,30,31,32) -85A InChIKey InChI 1.03 ZUEAHWHCYOLVEP-UHFFFAOYSA-N +85A SMILES ACDLabs 10.04 "Clc4cc2c(OCCCCCOc1nc(cnc1C#N)NC(=O)N2)cc4NCc3ccncc3" +85A SMILES_CANONICAL CACTVS 3.341 "Clc1cc2NC(=O)Nc3cnc(C#N)c(OCCCCCOc2cc1NCc4ccncc4)n3" +85A SMILES CACTVS 3.341 "Clc1cc2NC(=O)Nc3cnc(C#N)c(OCCCCCOc2cc1NCc4ccncc4)n3" +85A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cnccc1CNc2cc3c(cc2Cl)NC(=O)Nc4cnc(c(n4)OCCCCCO3)C#N" +85A SMILES "OpenEye OEToolkits" 1.5.0 "c1cnccc1CNc2cc3c(cc2Cl)NC(=O)Nc4cnc(c(n4)OCCCCCO3)C#N" +85A InChI InChI 1.03 "InChI=1S/C23H22ClN7O3/c24-16-10-18-20(11-17(16)27-13-15-4-6-26-7-5-15)33-8-2-1-3-9-34-22-19(12-25)28-14-21(30-22)31-23(32)29-18/h4-7,10-11,14,27H,1-3,8-9,13H2,(H2,29,30,31,32)" +85A InChIKey InChI 1.03 ZUEAHWHCYOLVEP-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -85A acedrg 243 "dictionary generator" -85A acedrg_database 11 "data source" -85A rdkit 2017.03.2 "Chemoinformatics tool" -85A refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +85A acedrg 326 "dictionary generator" +85A acedrg_database 12 "data source" +85A rdkit 2023.03.3 "Chemoinformatics tool" +85A servalcat 0.4.120 'optimization tool' diff --git a/8/85E.cif b/8/85E.cif index f15834ba9..5a40616c1 100644 --- a/8/85E.cif +++ b/8/85E.cif @@ -7,133 +7,189 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -85E 85E {7-[(5M)-5-(1-cyano-3-fluoronaphthalen-2-yl)-1-methyl-1H-pyrazol-4-yl]-4-oxo-3,4-dihydrophthalazin-1-yl}methanaminium NON-POLYMER 50 32 . +85E 85E "{7-[(5M)-5-(1-cyano-3-fluoronaphthalen-2-yl)-1-methyl-1H-pyrazol-4-yl]-4-oxo-3,4-dihydrophthalazin-1-yl}methanaminium" NON-POLYMER 50 32 . data_comp_85E loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -85E N1 N NT 0 -32.570 -50.179 -9.943 -85E N12 N NRD5 0 -33.639 -49.485 -10.453 -85E C13 C CR16 0 -26.336 -51.091 -7.906 -85E C15 C CR16 0 -26.066 -52.620 -9.733 -85E C17 C CR66 0 -28.093 -51.283 -9.617 -85E N N NSP 0 -30.262 -51.911 -12.295 -85E C C CR6 0 -29.596 -49.318 -8.225 -85E O O O 0 -27.289 -43.530 -11.287 -85E C1 C CR16 0 -28.376 -49.712 -7.745 -85E F F F 0 -30.287 -48.384 -7.545 -85E C12 C CR66 0 -27.598 -50.691 -8.414 -85E C14 C CR16 0 -25.590 -52.030 -8.549 -85E C16 C CR16 0 -27.277 -52.258 -10.249 -85E C18 C CR6 0 -29.373 -50.857 -10.103 -85E C19 C CSP 0 -29.893 -51.438 -11.315 -85E C1A C CR6 0 -30.126 -49.878 -9.382 -85E C1B C CR5 0 -31.435 -49.403 -9.881 -85E C1C C CH3 0 -32.769 -51.574 -9.557 -85E C1D C CR15 0 -33.170 -48.273 -10.709 -85E C1E C CR5 0 -31.804 -48.164 -10.387 -85E C1F C CR6 0 -30.952 -46.966 -10.515 -85E C1G C CR16 0 -29.651 -47.066 -11.009 -85E C1H C CR16 0 -28.857 -45.961 -11.114 -85E C1I C CR16 0 -31.444 -45.718 -10.119 -85E C1K C CR6 0 -31.083 -43.251 -9.840 -85E C1L C CR66 0 -30.628 -44.559 -10.227 -85E C1M C CH2 0 -32.468 -43.010 -9.291 -85E C1N C CR66 0 -29.317 -44.694 -10.733 -85E C1O C CR6 0 -28.457 -43.510 -10.852 -85E N13 N NT3 1 -32.749 -41.579 -9.006 -85E N14 N NRD6 0 -30.309 -42.209 -9.952 -85E N15 N NR6 0 -29.027 -42.356 -10.450 -85E H1 H H 0 -26.010 -50.700 -7.111 -85E H123 H H 0 -25.544 -53.271 -10.174 -85E H H H 0 -28.040 -49.328 -6.951 -85E H12 H H 0 -24.752 -52.287 -8.199 -85E H124 H H 0 -27.575 -52.669 -11.046 -85E H3 H H 0 -32.071 -51.849 -8.944 -85E H11 H H 0 -32.743 -52.134 -10.347 -85E H2 H H 0 -33.631 -51.668 -9.124 -85E H125 H H 0 -33.704 -47.585 -11.071 -85E H126 H H 0 -29.319 -47.901 -11.270 -85E H127 H H 0 -27.982 -46.058 -11.454 -85E H128 H H 0 -32.318 -45.652 -9.785 -85E H112 H H 0 -32.575 -43.522 -8.466 -85E H21 H H 0 -33.125 -43.337 -9.935 -85E H212 H H 0 -33.616 -41.478 -8.754 -85E H31 H H 0 -32.598 -41.079 -9.749 -85E H113 H H 0 -32.211 -41.284 -8.337 -85E H129 H H 0 -28.548 -41.632 -10.506 +85E N1 N1 N NH0 0 2.342 3.238 -1.154 +85E N12 N2 N N20 0 1.678 4.192 -1.861 +85E C13 C1 C CR16 0 3.081 -2.483 2.078 +85E C15 C2 C CR16 0 2.593 -3.867 0.192 +85E C17 C3 C CR66 0 2.245 -1.475 0.008 +85E N N3 N NSP 0 1.087 -0.520 -3.154 +85E C C4 C CR6 0 2.376 1.062 1.244 +85E O O1 O O 0 -5.630 -0.255 -2.174 +85E C1 C5 C CR16 0 2.745 -0.045 1.935 +85E F F1 F F 0 2.450 2.260 1.864 +85E C12 C6 C CR66 0 2.693 -1.335 1.348 +85E C14 C7 C CR16 0 3.036 -3.715 1.511 +85E C16 C8 C CR16 0 2.210 -2.783 -0.538 +85E C18 C9 C CR6 0 1.847 -0.298 -0.695 +85E C19 C10 C CSP 0 1.424 -0.422 -2.062 +85E C1A C11 C CR6 0 2.001 0.991 -0.099 +85E C1B C12 C CR5 0 1.525 2.216 -0.789 +85E C1C C13 C CH3 0 3.759 3.465 -0.868 +85E C1D C14 C CR15 0 0.439 3.755 -2.018 +85E C1E C15 C CR5 0 0.256 2.506 -1.393 +85E C1F C16 C CR6 0 -1.013 1.737 -1.366 +85E C1G C17 C CR16 0 -1.987 1.919 -2.378 +85E C1H C18 C CR16 0 -3.170 1.228 -2.354 +85E C1I C19 C CR16 0 -1.330 0.918 -0.308 +85E C1K C20 C CR6 0 -2.912 -0.699 0.816 +85E C1L C21 C CR66 0 -2.559 0.195 -0.251 +85E C1M C22 C CH2 0 -2.085 -1.032 2.041 +85E C1N C23 C CR66 0 -3.483 0.366 -1.298 +85E C1O C24 C CR6 0 -4.760 -0.349 -1.288 +85E N13 N4 N NT3 1 -1.883 -2.495 2.228 +85E N14 N5 N N20 0 -4.072 -1.333 0.810 +85E N15 N6 N NH1 0 -4.954 -1.152 -0.222 +85E H1 H1 H H 0 3.385 -2.388 2.967 +85E H123 H123 H H 0 2.561 -4.727 -0.196 +85E H H H H 0 3.041 0.042 2.818 +85E H12 H12 H H 0 3.301 -4.472 2.009 +85E H124 H124 H H 0 1.913 -2.912 -1.423 +85E H3 H3 H H 0 3.988 3.090 -0.012 +85E H11 H11 H H 0 3.939 4.414 -0.856 +85E H2 H2 H H 0 4.296 3.048 -1.553 +85E H125 H125 H H 0 -0.240 4.237 -2.456 +85E H126 H126 H H 0 -1.797 2.480 -3.108 +85E H127 H127 H H 0 -3.783 1.349 -3.058 +85E H128 H128 H H 0 -0.706 0.815 0.374 +85E H112 H112 H H 0 -2.534 -0.676 2.830 +85E H21 H21 H H 0 -1.212 -0.611 1.982 +85E H212 H212 H H 0 -1.382 -2.649 2.969 +85E H31 H31 H H 0 -1.455 -2.847 1.508 +85E H113 H113 H H 0 -2.684 -2.911 2.324 +85E H129 H129 H H 0 -5.700 -1.598 -0.173 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +85E N1 N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CH3){1|H<1>,3|C<3>} +85E N12 N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){2|C<3>} +85E C13 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +85E C15 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +85E C17 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){3|C<3>,3|H<1>} +85E N N(CC[6a]) +85E C C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(F){1|C<2>,1|N<3>,3|C<3>} +85E O O(C[6a]C[6a,6a]N[6a]) +85E C1 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]F)(H){1|H<1>,4|C<3>} +85E F F(C[6a]C[6a]2) +85E C12 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{1|C<2>,1|F<1>,2|C<3>,2|H<1>} +85E C14 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +85E C16 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +85E C18 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a]C[6a])(CN){1|F<1>,1|H<1>,1|N<3>,4|C<3>} +85E C19 C(C[6a]C[6a,6a]C[6a])(N) +85E C1A C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a,6a]C)(C[6a]C[6a]F){1|C<4>,1|H<1>,1|N<2>,4|C<3>} +85E C1B C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]C){1|C<2>,1|F<1>,1|H<1>,4|C<3>} +85E C1C C(N[5a]C[5a]N[5a])(H)3 +85E C1D C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<4>,3|C<3>} +85E C1E C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,4|C<3>} +85E C1F C[6a](C[6a]C[6a,6a]H)(C[5a]C[5a]2)(C[6a]C[6a]H){1|N<2>,1|N<3>,2|H<1>,3|C<3>} +85E C1G C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,4|C<3>} +85E C1H C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<3>,1|O<1>,3|C<3>} +85E C1I C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a]C[6a])(H){1|C<4>,1|H<1>,1|N<2>,4|C<3>} +85E C1K C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a])(CHHN){2|H<1>,3|C<3>} +85E C1L C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]C){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +85E C1M C(C[6a]C[6a,6a]N[6a])(NH3)(H)2 +85E C1N C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|N<2>,3|H<1>} +85E C1O C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a]H)(O){1|H<1>,3|C<3>} +85E N13 N(CC[6a]HH)(H)3 +85E N14 N[6a](C[6a]C[6a,6a]C)(N[6a]C[6a]H){1|O<1>,2|C<3>} +85E N15 N[6a](C[6a]C[6a,6a]O)(N[6a]C[6a])(H){1|C<4>,2|C<3>} +85E H1 H(C[6a]C[6a,6a]C[6a]) +85E H123 H(C[6a]C[6a]2) +85E H H(C[6a]C[6a,6a]C[6a]) +85E H12 H(C[6a]C[6a]2) +85E H124 H(C[6a]C[6a,6a]C[6a]) +85E H3 H(CN[5a]HH) +85E H11 H(CN[5a]HH) +85E H2 H(CN[5a]HH) +85E H125 H(C[5a]C[5a]N[5a]) +85E H126 H(C[6a]C[6a]2) +85E H127 H(C[6a]C[6a,6a]C[6a]) +85E H128 H(C[6a]C[6a,6a]C[6a]) +85E H112 H(CC[6a]HN) +85E H21 H(CC[6a]HN) +85E H212 H(NCHH) +85E H31 H(NCHH) +85E H113 H(NCHH) +85E H129 H(N[6a]C[6a]N[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -85E N C19 TRIPLE n 1.149 0.0200 1.149 0.0200 -85E C18 C19 SINGLE n 1.439 0.0100 1.439 0.0100 -85E O C1O DOUBLE n 1.246 0.0100 1.246 0.0100 -85E C1N C1O SINGLE y 1.464 0.0100 1.464 0.0100 -85E C1O N15 SINGLE y 1.345 0.0100 1.345 0.0100 -85E C1H C1N SINGLE y 1.396 0.0101 1.396 0.0101 -85E C1G C1H DOUBLE y 1.361 0.0100 1.361 0.0100 -85E C1L C1N DOUBLE y 1.400 0.0118 1.400 0.0118 -85E N14 N15 SINGLE y 1.378 0.0148 1.378 0.0148 -85E C1F C1G SINGLE y 1.391 0.0100 1.391 0.0100 -85E C15 C16 DOUBLE y 1.361 0.0108 1.361 0.0108 -85E C17 C16 SINGLE y 1.409 0.0119 1.409 0.0119 -85E C1F C1I DOUBLE y 1.391 0.0200 1.391 0.0200 -85E C1E C1F SINGLE n 1.475 0.0100 1.475 0.0100 -85E C1I C1L SINGLE y 1.416 0.0111 1.416 0.0111 -85E C1K C1L SINGLE y 1.432 0.0100 1.432 0.0100 -85E C1K N14 DOUBLE y 1.298 0.0100 1.298 0.0100 -85E C15 C14 SINGLE y 1.402 0.0131 1.402 0.0131 -85E C1K C1M SINGLE n 1.506 0.0100 1.506 0.0100 -85E C17 C18 SINGLE y 1.421 0.0138 1.421 0.0138 -85E C18 C1A DOUBLE y 1.407 0.0200 1.407 0.0200 -85E C1D C1E SINGLE y 1.407 0.0100 1.407 0.0100 -85E N12 C1D DOUBLE y 1.322 0.0100 1.322 0.0100 -85E C1B C1E DOUBLE y 1.391 0.0113 1.391 0.0113 -85E C1M N13 SINGLE n 1.485 0.0101 1.485 0.0101 -85E N1 N12 SINGLE y 1.371 0.0112 1.371 0.0112 -85E C17 C12 DOUBLE y 1.422 0.0100 1.422 0.0100 -85E N1 C1B SINGLE y 1.376 0.0176 1.376 0.0176 -85E C1A C1B SINGLE n 1.476 0.0100 1.476 0.0100 -85E N1 C1C SINGLE n 1.460 0.0100 1.460 0.0100 -85E C C1A SINGLE y 1.385 0.0100 1.385 0.0100 -85E C13 C14 DOUBLE y 1.358 0.0118 1.358 0.0118 -85E C13 C12 SINGLE y 1.415 0.0105 1.415 0.0105 -85E C1 C12 SINGLE y 1.415 0.0105 1.415 0.0105 -85E C C1 DOUBLE y 1.363 0.0129 1.363 0.0129 -85E C F SINGLE n 1.346 0.0102 1.346 0.0102 -85E C13 H1 SINGLE n 1.082 0.0130 0.944 0.0192 -85E C15 H123 SINGLE n 1.082 0.0130 0.944 0.0184 -85E C1 H SINGLE n 1.082 0.0130 0.943 0.0200 -85E C14 H12 SINGLE n 1.082 0.0130 0.944 0.0184 -85E C16 H124 SINGLE n 1.082 0.0130 0.947 0.0180 -85E C1C H3 SINGLE n 1.089 0.0100 0.969 0.0184 -85E C1C H11 SINGLE n 1.089 0.0100 0.969 0.0184 -85E C1C H2 SINGLE n 1.089 0.0100 0.969 0.0184 -85E C1D H125 SINGLE n 1.082 0.0130 0.943 0.0100 -85E C1G H126 SINGLE n 1.082 0.0130 0.936 0.0100 -85E C1H H127 SINGLE n 1.082 0.0130 0.943 0.0175 -85E C1I H128 SINGLE n 1.082 0.0130 0.939 0.0152 -85E C1M H112 SINGLE n 1.089 0.0100 0.977 0.0158 -85E C1M H21 SINGLE n 1.089 0.0100 0.977 0.0158 -85E N13 H212 SINGLE n 1.036 0.0160 0.908 0.0200 -85E N13 H31 SINGLE n 1.036 0.0160 0.908 0.0200 -85E N13 H113 SINGLE n 1.036 0.0160 0.908 0.0200 -85E N15 H129 SINGLE n 1.016 0.0100 0.869 0.0200 +85E N C19 TRIPLE n 1.147 0.0187 1.147 0.0187 +85E C18 C19 SINGLE n 1.435 0.0100 1.435 0.0100 +85E O C1O DOUBLE n 1.245 0.0100 1.245 0.0100 +85E C1N C1O SINGLE y 1.463 0.0100 1.463 0.0100 +85E C1O N15 SINGLE y 1.352 0.0124 1.352 0.0124 +85E C1H C1N SINGLE y 1.398 0.0101 1.398 0.0101 +85E C1G C1H DOUBLE y 1.371 0.0100 1.371 0.0100 +85E C1L C1N DOUBLE y 1.405 0.0100 1.405 0.0100 +85E N14 N15 SINGLE y 1.374 0.0133 1.374 0.0133 +85E C1F C1G SINGLE y 1.415 0.0100 1.415 0.0100 +85E C15 C16 DOUBLE y 1.361 0.0100 1.361 0.0100 +85E C17 C16 SINGLE y 1.413 0.0110 1.413 0.0110 +85E C1F C1I DOUBLE y 1.373 0.0100 1.373 0.0100 +85E C1E C1F SINGLE n 1.474 0.0100 1.474 0.0100 +85E C1I C1L SINGLE y 1.419 0.0133 1.419 0.0133 +85E C1K C1L SINGLE y 1.427 0.0100 1.427 0.0100 +85E C1K N14 DOUBLE y 1.321 0.0105 1.321 0.0105 +85E C15 C14 SINGLE y 1.402 0.0144 1.402 0.0144 +85E C1K C1M SINGLE n 1.509 0.0100 1.509 0.0100 +85E C17 C18 SINGLE y 1.426 0.0100 1.426 0.0100 +85E C18 C1A DOUBLE y 1.416 0.0172 1.416 0.0172 +85E C1D C1E SINGLE y 1.408 0.0100 1.408 0.0100 +85E N12 C1D DOUBLE y 1.324 0.0100 1.324 0.0100 +85E C1B C1E DOUBLE y 1.411 0.0200 1.411 0.0200 +85E C1M N13 SINGLE n 1.487 0.0147 1.487 0.0147 +85E N1 N12 SINGLE y 1.358 0.0117 1.358 0.0117 +85E C17 C12 DOUBLE y 1.421 0.0100 1.421 0.0100 +85E N1 C1B SINGLE y 1.351 0.0100 1.351 0.0100 +85E C1A C1B SINGLE n 1.478 0.0100 1.478 0.0100 +85E N1 C1C SINGLE n 1.460 0.0100 1.460 0.0100 +85E C C1A SINGLE y 1.389 0.0138 1.389 0.0138 +85E C13 C14 DOUBLE y 1.359 0.0134 1.359 0.0134 +85E C13 C12 SINGLE y 1.415 0.0121 1.415 0.0121 +85E C1 C12 SINGLE y 1.420 0.0100 1.420 0.0100 +85E C C1 DOUBLE y 1.355 0.0100 1.355 0.0100 +85E C F SINGLE n 1.351 0.0103 1.351 0.0103 +85E C13 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +85E C15 H123 SINGLE n 1.085 0.0150 0.944 0.0200 +85E C1 H SINGLE n 1.085 0.0150 0.935 0.0100 +85E C14 H12 SINGLE n 1.085 0.0150 0.944 0.0200 +85E C16 H124 SINGLE n 1.085 0.0150 0.944 0.0132 +85E C1C H3 SINGLE n 1.092 0.0100 0.965 0.0145 +85E C1C H11 SINGLE n 1.092 0.0100 0.965 0.0145 +85E C1C H2 SINGLE n 1.092 0.0100 0.965 0.0145 +85E C1D H125 SINGLE n 1.085 0.0150 0.941 0.0121 +85E C1G H126 SINGLE n 1.085 0.0150 0.940 0.0109 +85E C1H H127 SINGLE n 1.085 0.0150 0.942 0.0200 +85E C1I H128 SINGLE n 1.085 0.0150 0.940 0.0200 +85E C1M H112 SINGLE n 1.092 0.0100 0.976 0.0186 +85E C1M H21 SINGLE n 1.092 0.0100 0.976 0.0186 +85E N13 H212 SINGLE n 1.018 0.0520 0.908 0.0200 +85E N13 H31 SINGLE n 1.018 0.0520 0.908 0.0200 +85E N13 H113 SINGLE n 1.018 0.0520 0.908 0.0200 +85E N15 H129 SINGLE n 1.013 0.0120 0.870 0.0200 loop_ _chem_comp_angle.comp_id @@ -142,96 +198,96 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -85E N12 N1 C1B 112.029 1.50 -85E N12 N1 C1C 118.244 2.18 -85E C1B N1 C1C 124.795 3.00 -85E C1D N12 N1 103.919 1.50 -85E C14 C13 C12 120.989 1.50 -85E C14 C13 H1 119.624 1.50 -85E C12 C13 H1 119.396 1.50 -85E C16 C15 C14 120.402 1.50 -85E C16 C15 H123 119.827 1.50 -85E C14 C15 H123 119.771 1.50 -85E C16 C17 C18 123.107 1.85 -85E C16 C17 C12 117.614 1.50 -85E C18 C17 C12 119.279 1.50 -85E C1A C C1 120.444 1.50 -85E C1A C F 120.303 1.50 -85E C1 C F 119.253 1.50 -85E C12 C1 C 120.759 1.50 -85E C12 C1 H 119.237 1.50 -85E C C1 H 120.005 1.50 -85E C17 C12 C13 119.337 1.50 -85E C17 C12 C1 119.338 1.50 -85E C13 C12 C1 121.325 1.50 -85E C15 C14 C13 120.402 1.50 -85E C15 C14 H12 119.771 1.50 -85E C13 C14 H12 119.827 1.50 -85E C15 C16 C17 121.247 1.50 -85E C15 C16 H124 119.494 1.50 -85E C17 C16 H124 119.258 1.50 -85E C19 C18 C17 118.341 1.50 -85E C19 C18 C1A 120.889 2.35 -85E C17 C18 C1A 120.770 1.50 -85E N C19 C18 177.968 1.50 -85E C18 C1A C1B 120.785 1.50 -85E C18 C1A C 119.410 1.58 -85E C1B C1A C 119.805 1.50 -85E C1E C1B N1 107.287 2.05 -85E C1E C1B C1A 130.593 2.03 -85E N1 C1B C1A 122.121 1.71 -85E N1 C1C H3 109.462 1.50 -85E N1 C1C H11 109.462 1.50 -85E N1 C1C H2 109.462 1.50 -85E H3 C1C H11 109.466 1.50 -85E H3 C1C H2 109.466 1.50 -85E H11 C1C H2 109.466 1.50 -85E C1E C1D N12 111.175 1.50 -85E C1E C1D H125 125.898 3.00 -85E N12 C1D H125 122.927 2.33 -85E C1F C1E C1D 126.212 2.56 -85E C1F C1E C1B 125.980 2.75 -85E C1D C1E C1B 107.808 3.00 -85E C1G C1F C1I 119.643 1.64 -85E C1G C1F C1E 120.064 1.50 -85E C1I C1F C1E 120.293 1.50 -85E C1H C1G C1F 120.483 1.50 -85E C1H C1G H126 119.946 1.50 -85E C1F C1G H126 119.572 1.50 -85E C1N C1H C1G 120.870 1.50 -85E C1N C1H H127 119.803 1.50 -85E C1G C1H H127 119.327 1.50 -85E C1F C1I C1L 120.252 2.81 -85E C1F C1I H128 119.811 1.50 -85E C1L C1I H128 119.937 1.50 -85E C1L C1K N14 121.352 1.50 -85E C1L C1K C1M 122.020 1.50 -85E N14 C1K C1M 116.628 1.50 -85E C1N C1L C1I 119.376 1.50 -85E C1N C1L C1K 118.323 1.50 -85E C1I C1L C1K 122.300 1.50 -85E C1K C1M N13 112.306 1.50 -85E C1K C1M H112 108.985 1.50 -85E C1K C1M H21 108.985 1.50 -85E N13 C1M H112 108.831 1.50 -85E N13 C1M H21 108.831 1.50 -85E H112 C1M H21 108.019 1.50 -85E C1O C1N C1H 120.840 1.50 -85E C1O C1N C1L 119.784 1.50 -85E C1H C1N C1L 119.376 1.50 -85E O C1O C1N 123.941 1.50 -85E O C1O N15 121.003 1.50 -85E C1N C1O N15 115.057 1.50 -85E C1M N13 H212 109.969 1.95 -85E C1M N13 H31 109.969 1.95 -85E C1M N13 H113 109.969 1.95 -85E H212 N13 H31 108.927 2.52 -85E H212 N13 H113 108.927 2.52 -85E H31 N13 H113 108.927 2.52 -85E N15 N14 C1K 119.280 1.54 -85E C1O N15 N14 126.205 1.50 -85E C1O N15 H129 117.319 1.50 -85E N14 N15 H129 116.477 1.70 +85E N12 N1 C1B 110.474 1.50 +85E N12 N1 C1C 120.154 1.78 +85E C1B N1 C1C 129.372 1.50 +85E C1D N12 N1 104.365 1.50 +85E C14 C13 C12 120.969 1.50 +85E C14 C13 H1 119.634 1.50 +85E C12 C13 H1 119.398 1.50 +85E C16 C15 C14 120.399 1.50 +85E C16 C15 H123 119.816 1.50 +85E C14 C15 H123 119.785 1.50 +85E C16 C17 C18 123.569 1.50 +85E C16 C17 C12 117.652 1.50 +85E C18 C17 C12 118.780 1.50 +85E C1A C C1 120.631 1.50 +85E C1A C F 120.077 1.50 +85E C1 C F 119.291 1.50 +85E C12 C1 C 120.929 1.50 +85E C12 C1 H 119.402 1.50 +85E C C1 H 119.670 1.50 +85E C17 C12 C13 119.335 1.50 +85E C17 C12 C1 119.508 1.50 +85E C13 C12 C1 121.158 1.96 +85E C15 C14 C13 120.399 1.50 +85E C15 C14 H12 119.785 1.50 +85E C13 C14 H12 119.816 1.50 +85E C15 C16 C17 121.244 1.50 +85E C15 C16 H124 119.502 1.50 +85E C17 C16 H124 119.254 1.50 +85E C19 C18 C17 118.735 1.50 +85E C19 C18 C1A 120.701 3.00 +85E C17 C18 C1A 120.564 2.47 +85E N C19 C18 180.000 3.00 +85E C18 C1A C1B 120.698 2.61 +85E C18 C1A C 119.588 2.58 +85E C1B C1A C 119.714 2.12 +85E C1E C1B N1 106.432 2.13 +85E C1E C1B C1A 130.018 3.00 +85E N1 C1B C1A 123.550 3.00 +85E N1 C1C H3 109.467 1.50 +85E N1 C1C H11 109.467 1.50 +85E N1 C1C H2 109.467 1.50 +85E H3 C1C H11 109.386 2.49 +85E H3 C1C H2 109.386 2.49 +85E H11 C1C H2 109.386 2.49 +85E C1E C1D N12 110.468 1.50 +85E C1E C1D H125 124.822 3.00 +85E N12 C1D H125 124.710 1.50 +85E C1F C1E C1D 125.526 1.64 +85E C1F C1E C1B 126.213 3.00 +85E C1D C1E C1B 108.260 3.00 +85E C1G C1F C1I 119.091 1.50 +85E C1G C1F C1E 119.545 3.00 +85E C1I C1F C1E 121.364 2.12 +85E C1H C1G C1F 120.913 1.50 +85E C1H C1G H126 119.711 1.50 +85E C1F C1G H126 119.377 1.50 +85E C1N C1H C1G 120.889 1.50 +85E C1N C1H H127 119.811 1.50 +85E C1G C1H H127 119.295 1.50 +85E C1F C1I C1L 120.326 3.00 +85E C1F C1I H128 119.726 1.50 +85E C1L C1I H128 119.948 1.50 +85E C1L C1K N14 121.513 1.50 +85E C1L C1K C1M 122.076 2.21 +85E N14 C1K C1M 116.411 2.25 +85E C1N C1L C1I 119.393 1.50 +85E C1N C1L C1K 118.358 1.50 +85E C1I C1L C1K 122.249 1.50 +85E C1K C1M N13 112.605 1.50 +85E C1K C1M H112 108.992 1.50 +85E C1K C1M H21 108.992 1.50 +85E N13 C1M H112 108.824 1.91 +85E N13 C1M H21 108.824 1.91 +85E H112 C1M H21 107.894 1.50 +85E C1O C1N C1H 120.415 1.50 +85E C1O C1N C1L 120.192 1.50 +85E C1H C1N C1L 119.393 1.50 +85E O C1O C1N 124.295 1.50 +85E O C1O N15 120.729 1.50 +85E C1N C1O N15 114.976 1.50 +85E C1M N13 H212 110.091 3.00 +85E C1M N13 H31 110.091 3.00 +85E C1M N13 H113 110.091 3.00 +85E H212 N13 H31 108.787 3.00 +85E H212 N13 H113 108.787 3.00 +85E H31 N13 H113 108.787 3.00 +85E N15 N14 C1K 119.248 2.38 +85E C1O N15 N14 125.712 1.50 +85E C1O N15 H129 118.231 1.50 +85E N14 N15 H129 116.057 3.00 loop_ _chem_comp_tor.comp_id @@ -243,89 +299,135 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -85E const_42 C1C N1 N12 C1D 180.000 10.0 2 -85E const_94 C1E C1B N1 C1C 180.000 10.0 2 -85E sp2_sp3_7 N12 N1 C1C H3 150.000 10.0 6 -85E other_tor_1 N C19 C18 C17 90.000 10.0 1 -85E const_28 C19 C18 C1A C1B 0.000 10.0 2 -85E sp2_sp2_5 C18 C1A C1B C1E 180.000 5.0 2 -85E const_50 N1 C1B C1E C1F 180.000 10.0 2 -85E const_46 N12 C1D C1E C1F 180.000 10.0 2 -85E sp2_sp2_1 C1D C1E C1F C1G 180.000 5.0 2 -85E const_43 C1E C1D N12 N1 0.000 10.0 2 -85E const_53 C1I C1F C1G C1H 0.000 10.0 2 -85E const_87 C1G C1F C1I C1L 0.000 10.0 2 -85E const_57 C1F C1G C1H C1N 0.000 10.0 2 -85E const_62 C1G C1H C1N C1O 180.000 10.0 2 -85E const_69 C1F C1I C1L C1N 0.000 10.0 2 -85E const_75 C1M C1K C1L C1N 180.000 10.0 2 -85E sp2_sp3_2 C1L C1K C1M N13 -90.000 10.0 6 -85E const_92 C1M C1K N14 N15 180.000 10.0 2 -85E const_66 C1I C1L C1N C1O 180.000 10.0 2 +85E const_0 C1C N1 N12 C1D 180.000 0.0 1 +85E const_1 C1E C1B N1 C1C 180.000 0.0 1 +85E sp2_sp3_1 N12 N1 C1C H3 150.000 20.0 6 +85E const_2 C19 C18 C1A C1B 0.000 0.0 1 +85E sp2_sp2_1 C18 C1A C1B C1E 180.000 5.0 2 +85E const_3 N1 C1B C1E C1F 180.000 0.0 1 +85E const_4 N12 C1D C1E C1F 180.000 0.0 1 +85E sp2_sp2_2 C1D C1E C1F C1G 180.000 5.0 2 +85E const_5 C1E C1D N12 N1 0.000 0.0 1 +85E const_6 C1I C1F C1G C1H 0.000 0.0 1 +85E const_7 C1G C1F C1I C1L 0.000 0.0 1 +85E const_8 C1F C1G C1H C1N 0.000 0.0 1 +85E const_9 C1G C1H C1N C1O 180.000 0.0 1 +85E const_10 C1F C1I C1L C1N 0.000 0.0 1 +85E const_11 C1M C1K C1L C1N 180.000 0.0 1 +85E sp2_sp3_2 C1L C1K C1M N13 -90.000 20.0 6 +85E const_12 C1M C1K N14 N15 180.000 0.0 1 +85E const_13 C1I C1L C1N C1O 180.000 0.0 1 85E sp3_sp3_1 C1K C1M N13 H212 180.000 10.0 3 -85E const_80 C1H C1N C1O O 0.000 10.0 2 -85E const_83 O C1O N15 N14 180.000 10.0 2 -85E const_97 C17 C12 C13 C14 0.000 10.0 2 -85E const_sp2_sp2_1 C12 C13 C14 C15 0.000 5.0 2 -85E const_85 C1K N14 N15 C1O 0.000 10.0 2 -85E const_sp2_sp2_5 C13 C14 C15 C16 0.000 5.0 2 -85E const_sp2_sp2_9 C14 C15 C16 C17 0.000 5.0 2 -85E const_17 C13 C12 C17 C16 0.000 10.0 2 -85E const_14 C15 C16 C17 C18 180.000 10.0 2 -85E const_24 C16 C17 C18 C19 0.000 10.0 2 -85E const_31 F C C1A C18 180.000 10.0 2 -85E const_35 F C C1 C12 180.000 10.0 2 -85E const_37 C C1 C12 C17 0.000 10.0 2 +85E const_14 C1H C1N C1O O 0.000 0.0 1 +85E const_15 O C1O N15 N14 180.000 0.0 1 +85E const_16 C17 C12 C13 C14 0.000 0.0 1 +85E const_17 C12 C13 C14 C15 0.000 0.0 1 +85E const_18 C1K N14 N15 C1O 0.000 0.0 1 +85E const_19 C13 C14 C15 C16 0.000 0.0 1 +85E const_20 C14 C15 C16 C17 0.000 0.0 1 +85E const_21 C13 C12 C17 C16 0.000 0.0 1 +85E const_22 C15 C16 C17 C18 180.000 0.0 1 +85E const_23 C16 C17 C18 C19 0.000 0.0 1 +85E const_24 F C C1A C18 180.000 0.0 1 +85E const_25 F C C1 C12 180.000 0.0 1 +85E const_26 C C1 C12 C17 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -85E plan-1 C 0.020 -85E plan-1 C1 0.020 -85E plan-1 C12 0.020 -85E plan-1 C13 0.020 -85E plan-1 C14 0.020 -85E plan-1 C15 0.020 -85E plan-1 C16 0.020 -85E plan-1 C17 0.020 -85E plan-1 C18 0.020 -85E plan-1 C19 0.020 -85E plan-1 C1A 0.020 -85E plan-1 C1B 0.020 -85E plan-1 F 0.020 -85E plan-1 H 0.020 -85E plan-1 H1 0.020 -85E plan-1 H12 0.020 -85E plan-1 H123 0.020 -85E plan-1 H124 0.020 -85E plan-2 C1E 0.020 -85E plan-2 C1F 0.020 -85E plan-2 C1G 0.020 -85E plan-2 C1H 0.020 -85E plan-2 C1I 0.020 -85E plan-2 C1K 0.020 -85E plan-2 C1L 0.020 -85E plan-2 C1M 0.020 -85E plan-2 C1N 0.020 -85E plan-2 C1O 0.020 -85E plan-2 H126 0.020 -85E plan-2 H127 0.020 -85E plan-2 H128 0.020 -85E plan-2 H129 0.020 -85E plan-2 N14 0.020 -85E plan-2 N15 0.020 -85E plan-2 O 0.020 -85E plan-3 C1A 0.020 -85E plan-3 C1B 0.020 -85E plan-3 C1C 0.020 -85E plan-3 C1D 0.020 -85E plan-3 C1E 0.020 -85E plan-3 C1F 0.020 -85E plan-3 H125 0.020 -85E plan-3 N1 0.020 -85E plan-3 N12 0.020 +85E plan-1 C1A 0.020 +85E plan-1 C1B 0.020 +85E plan-1 C1C 0.020 +85E plan-1 C1D 0.020 +85E plan-1 C1E 0.020 +85E plan-1 C1F 0.020 +85E plan-1 H125 0.020 +85E plan-1 N1 0.020 +85E plan-1 N12 0.020 +85E plan-2 C1 0.020 +85E plan-2 C12 0.020 +85E plan-2 C13 0.020 +85E plan-2 C14 0.020 +85E plan-2 C15 0.020 +85E plan-2 C16 0.020 +85E plan-2 C17 0.020 +85E plan-2 C18 0.020 +85E plan-2 H1 0.020 +85E plan-2 H12 0.020 +85E plan-2 H123 0.020 +85E plan-2 H124 0.020 +85E plan-3 C 0.020 +85E plan-3 C1 0.020 +85E plan-3 C12 0.020 +85E plan-3 C13 0.020 +85E plan-3 C16 0.020 +85E plan-3 C17 0.020 +85E plan-3 C18 0.020 +85E plan-3 C19 0.020 +85E plan-3 C1A 0.020 +85E plan-3 C1B 0.020 +85E plan-3 F 0.020 +85E plan-3 H 0.020 +85E plan-4 C1E 0.020 +85E plan-4 C1F 0.020 +85E plan-4 C1G 0.020 +85E plan-4 C1H 0.020 +85E plan-4 C1I 0.020 +85E plan-4 C1K 0.020 +85E plan-4 C1L 0.020 +85E plan-4 C1N 0.020 +85E plan-4 C1O 0.020 +85E plan-4 H126 0.020 +85E plan-4 H127 0.020 +85E plan-4 H128 0.020 +85E plan-5 C1H 0.020 +85E plan-5 C1I 0.020 +85E plan-5 C1K 0.020 +85E plan-5 C1L 0.020 +85E plan-5 C1M 0.020 +85E plan-5 C1N 0.020 +85E plan-5 C1O 0.020 +85E plan-5 H129 0.020 +85E plan-5 N14 0.020 +85E plan-5 N15 0.020 +85E plan-5 O 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +85E ring-1 N1 YES +85E ring-1 N12 YES +85E ring-1 C1B YES +85E ring-1 C1D YES +85E ring-1 C1E YES +85E ring-2 C13 YES +85E ring-2 C15 YES +85E ring-2 C17 YES +85E ring-2 C12 YES +85E ring-2 C14 YES +85E ring-2 C16 YES +85E ring-3 C17 YES +85E ring-3 C YES +85E ring-3 C1 YES +85E ring-3 C12 YES +85E ring-3 C18 YES +85E ring-3 C1A YES +85E ring-4 C1F YES +85E ring-4 C1G YES +85E ring-4 C1H YES +85E ring-4 C1I YES +85E ring-4 C1L YES +85E ring-4 C1N YES +85E ring-5 C1K YES +85E ring-5 C1L YES +85E ring-5 C1N YES +85E ring-5 C1O YES +85E ring-5 N14 YES +85E ring-5 N15 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -333,20 +435,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -85E SMILES ACDLabs 12.01 N#Cc1c2ccccc2cc(F)c1c1n(C)ncc1c1ccc2C(=O)NN=C(C[NH3+])c2c1 -85E InChI InChI 1.03 InChI=1S/C24H17FN6O/c1-31-23(22-18(10-26)15-5-3-2-4-13(15)9-20(22)25)19(12-28-31)14-6-7-16-17(8-14)21(11-27)29-30-24(16)32/h2-9,12H,11,27H2,1H3,(H,30,32)/p+1 -85E InChIKey InChI 1.03 BPTYWAYMKBEXES-UHFFFAOYSA-O -85E SMILES_CANONICAL CACTVS 3.385 Cn1ncc(c2ccc3C(=O)NN=C(C[NH3+])c3c2)c1c4c(F)cc5ccccc5c4C#N -85E SMILES CACTVS 3.385 Cn1ncc(c2ccc3C(=O)NN=C(C[NH3+])c3c2)c1c4c(F)cc5ccccc5c4C#N -85E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cn1c(c(cn1)c2ccc3c(c2)C(=NNC3=O)C[NH3+])c4c(cc5ccccc5c4C#N)F -85E SMILES "OpenEye OEToolkits" 2.0.7 Cn1c(c(cn1)c2ccc3c(c2)C(=NNC3=O)C[NH3+])c4c(cc5ccccc5c4C#N)F +85E SMILES ACDLabs 12.01 "N#Cc1c2ccccc2cc(F)c1c1n(C)ncc1c1ccc2C(=O)NN=C(C[NH3+])c2c1" +85E InChI InChI 1.03 "InChI=1S/C24H17FN6O/c1-31-23(22-18(10-26)15-5-3-2-4-13(15)9-20(22)25)19(12-28-31)14-6-7-16-17(8-14)21(11-27)29-30-24(16)32/h2-9,12H,11,27H2,1H3,(H,30,32)/p+1" +85E InChIKey InChI 1.03 BPTYWAYMKBEXES-UHFFFAOYSA-O +85E SMILES_CANONICAL CACTVS 3.385 "Cn1ncc(c2ccc3C(=O)NN=C(C[NH3+])c3c2)c1c4c(F)cc5ccccc5c4C#N" +85E SMILES CACTVS 3.385 "Cn1ncc(c2ccc3C(=O)NN=C(C[NH3+])c3c2)c1c4c(F)cc5ccccc5c4C#N" +85E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c(c(cn1)c2ccc3c(c2)C(=NNC3=O)C[NH3+])c4c(cc5ccccc5c4C#N)F" +85E SMILES "OpenEye OEToolkits" 2.0.7 "Cn1c(c(cn1)c2ccc3c(c2)C(=NNC3=O)C[NH3+])c4c(cc5ccccc5c4C#N)F" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -85E acedrg 243 "dictionary generator" -85E acedrg_database 11 "data source" -85E rdkit 2017.03.2 "Chemoinformatics tool" -85E refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +85E acedrg 326 "dictionary generator" +85E acedrg_database 12 "data source" +85E rdkit 2023.03.3 "Chemoinformatics tool" +85E servalcat 0.4.120 'optimization tool' diff --git a/8/85K.cif b/8/85K.cif index 7488dae7a..89d84378e 100644 --- a/8/85K.cif +++ b/8/85K.cif @@ -7,137 +7,195 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -85K 85K (7-{(5M)-5-[3-chloro-6-cyano-5-(cyclopropyloxy)-2-fluorophenyl]-1-methyl-1H-pyrazol-4-yl}-4-oxo-3,4-dihydrophthalazin-1-yl)methanaminium NON-POLYMER 52 33 . +85K 85K "(7-{(5M)-5-[3-chloro-6-cyano-5-(cyclopropyloxy)-2-fluorophenyl]-1-methyl-1H-pyrazol-4-yl}-4-oxo-3,4-dihydrophthalazin-1-yl)methanaminium" NON-POLYMER 52 33 . data_comp_85K loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -85K N1 N NRD5 0 -33.258 -49.386 -10.445 -85K N12 N NT3 1 -33.253 -41.461 -8.908 -85K C13 C CR6 0 -30.855 -46.603 -10.473 -85K C15 C CR16 0 -28.919 -45.352 -11.132 -85K C17 C CR66 0 -30.809 -44.175 -10.165 -85K N N NT 0 -32.121 -49.989 -9.968 -85K C C CH3 0 -32.185 -51.406 -9.616 -85K O O O 0 -27.650 -42.754 -11.321 -85K C1 C CR15 0 -32.909 -48.128 -10.670 -85K C12 C CR5 0 -31.559 -47.895 -10.349 -85K C14 C CR16 0 -29.573 -46.544 -11.016 -85K C16 C CR16 0 -31.480 -45.423 -10.047 -85K C18 C CR6 0 -31.398 -42.930 -9.746 -85K C19 C CH2 0 -32.780 -42.851 -9.143 -85K C1A C CR66 0 -29.510 -44.151 -10.716 -85K C1B C CR6 0 -28.798 -42.874 -10.847 -85K C1C C CR5 0 -31.062 -49.109 -9.891 -85K C1D C CR6 0 -29.718 -49.494 -9.409 -85K C1E C CR6 0 -29.273 -49.029 -8.178 -85K C1F C CR6 0 -28.019 -49.371 -7.706 -85K C1G C CR16 0 -27.184 -50.184 -8.460 -85K C1H C CR6 0 -27.598 -50.664 -9.700 -85K C1I C CH1 0 -25.515 -51.942 -10.211 -85K C1K C CH2 0 -25.396 -53.246 -9.493 -85K C1L C CH2 0 -25.052 -53.163 -10.936 -85K C1M C CR6 0 -28.873 -50.318 -10.185 -85K C1N C CSP 0 -29.295 -50.815 -11.467 -85K F F F 0 -30.064 -48.240 -7.427 -85K N13 N NRD6 0 -30.753 -41.805 -9.866 -85K N14 N NR6 0 -29.481 -41.798 -10.409 -85K N15 N NSP 0 -29.649 -51.274 -12.461 -85K O1 O O2 0 -26.831 -51.471 -10.502 -85K CL CL CL 0 -27.472 -48.795 -6.172 -85K H31 H H 0 -32.549 -40.895 -8.812 -85K H212 H H 0 -33.756 -41.430 -8.152 -85K H112 H H 0 -33.761 -41.184 -9.608 -85K H123 H H 0 -28.051 -45.342 -11.501 -85K H2 H H 0 -31.317 -51.815 -9.732 -85K H1 H H 0 -32.828 -51.852 -10.188 -85K H3 H H 0 -32.462 -51.495 -8.691 -85K H H H 0 -33.511 -47.486 -11.007 -85K H12 H H 0 -29.156 -47.333 -11.300 -85K H124 H H 0 -32.344 -45.463 -9.684 -85K H21 H H 0 -33.411 -43.299 -9.740 -85K H11 H H 0 -32.781 -43.330 -8.291 -85K H126 H H 0 -26.336 -50.410 -8.130 -85K H127 H H 0 -24.851 -51.240 -10.013 -85K H114 H H 0 -24.664 -53.337 -8.850 -85K H214 H H 0 -26.227 -53.697 -9.243 -85K H213 H H 0 -24.107 -53.203 -11.186 -85K H113 H H 0 -25.670 -53.563 -11.580 -85K H125 H H 0 -29.091 -41.023 -10.471 +85K N1 N1 N N20 0 -33.197 -49.375 -10.577 +85K N12 N2 N NT3 1 -33.251 -41.668 -8.457 +85K C13 C1 C CR6 0 -30.827 -46.580 -10.341 +85K C15 C2 C CR16 0 -28.825 -45.268 -10.744 +85K C17 C3 C CR66 0 -30.874 -44.140 -10.119 +85K N N3 N NH0 0 -32.076 -50.036 -10.180 +85K C C4 C CH3 0 -32.183 -51.481 -9.979 +85K O O1 O O 0 -27.598 -42.666 -10.777 +85K C1 C5 C CR15 0 -32.873 -48.096 -10.658 +85K C12 C6 C CR5 0 -31.515 -47.894 -10.345 +85K C14 C7 C CR16 0 -29.464 -46.479 -10.714 +85K C16 C8 C CR16 0 -31.518 -45.415 -10.099 +85K C18 C9 C CR6 0 -31.544 -42.905 -9.824 +85K C19 C10 C CH2 0 -33.004 -42.750 -9.452 +85K C1A C11 C CR66 0 -29.508 -44.084 -10.453 +85K C1B C12 C CR6 0 -28.803 -42.801 -10.496 +85K C1C C13 C CR5 0 -31.004 -49.206 -10.086 +85K C1D C14 C CR6 0 -29.676 -49.614 -9.565 +85K C1E C15 C CR6 0 -29.196 -48.982 -8.423 +85K C1F C16 C CR6 0 -27.950 -49.290 -7.910 +85K C1G C17 C CR16 0 -27.105 -50.145 -8.589 +85K C1H C18 C CR6 0 -27.514 -50.728 -9.787 +85K C1I C19 C CH1 0 -25.517 -52.020 -10.318 +85K C1K C20 C CH2 0 -25.330 -53.286 -9.540 +85K C1L C21 C CH2 0 -25.016 -53.263 -10.983 +85K C1M C22 C CR6 0 -28.793 -50.436 -10.292 +85K C1N C23 C CSP 0 -29.175 -51.049 -11.530 +85K F F1 F F 0 -30.003 -48.166 -7.710 +85K N13 N4 N N20 0 -30.892 -41.756 -9.872 +85K N14 N5 N NH1 0 -29.560 -41.726 -10.195 +85K N15 N6 N NSP 0 -29.480 -51.539 -12.517 +85K O1 O2 O O 0 -26.843 -51.602 -10.623 +85K CL CL1 CL CL 0 -27.414 -48.581 -6.428 +85K H31 H31 H H 0 -32.965 -40.871 -8.785 +85K H212 H212 H H 0 -32.803 -41.845 -7.687 +85K H112 H112 H H 0 -34.138 -41.609 -8.274 +85K H123 H123 H H 0 -27.911 -45.240 -10.968 +85K H2 H2 H H 0 -32.766 -51.858 -10.649 +85K H1 H1 H H 0 -32.549 -51.657 -9.103 +85K H3 H3 H H 0 -31.315 -51.891 -10.045 +85K H H H H 0 -33.463 -47.417 -10.935 +85K H12 H12 H H 0 -28.979 -47.259 -10.908 +85K H124 H124 H H 0 -32.421 -45.474 -9.866 +85K H21 H21 H H 0 -33.339 -43.580 -9.074 +85K H11 H11 H H 0 -33.519 -42.559 -10.259 +85K H126 H126 H H 0 -26.256 -50.327 -8.238 +85K H127 H127 H H 0 -24.860 -51.301 -10.168 +85K H114 H114 H H 0 -24.576 -53.335 -8.924 +85K H214 H214 H H 0 -26.131 -53.763 -9.255 +85K H213 H213 H H 0 -25.623 -53.726 -11.588 +85K H113 H113 H H 0 -24.077 -53.286 -11.245 +85K H125 H125 H H 0 -29.184 -40.942 -10.207 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +85K N1 N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){2|C<3>} +85K N12 N(CC[6a]HH)(H)3 +85K C13 C[6a](C[6a]C[6a,6a]H)(C[5a]C[5a]2)(C[6a]C[6a]H){1|N<2>,1|N<3>,2|H<1>,3|C<3>} +85K C15 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<3>,1|O<1>,3|C<3>} +85K C17 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]C){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +85K N N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CH3){1|H<1>,3|C<3>} +85K C C(N[5a]C[5a]N[5a])(H)3 +85K O O(C[6a]C[6a,6a]N[6a]) +85K C1 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<4>,3|C<3>} +85K C12 C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,4|C<3>} +85K C14 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,4|C<3>} +85K C16 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a]C[6a])(H){1|C<4>,1|H<1>,1|N<2>,4|C<3>} +85K C18 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a])(CHHN){2|H<1>,3|C<3>} +85K C19 C(C[6a]C[6a,6a]N[6a])(NH3)(H)2 +85K C1A C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|N<2>,3|H<1>} +85K C1B C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a]H)(O){1|H<1>,3|C<3>} +85K C1C C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]C){1|C<2>,1|F<1>,1|H<1>,4|C<3>} +85K C1D C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]C)(C[6a]C[6a]F){1|Cl<1>,1|C<4>,1|N<2>,1|O<2>,3|C<3>} +85K C1E C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]Cl)(F){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +85K C1F C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(Cl){1|O<2>,2|C<3>} +85K C1G C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|F<1>} +85K C1H C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC[3]){1|Cl<1>,2|C<3>} +85K C1I C[3](C[3]C[3]HH)2(OC[6a])(H) +85K C1K C[3](C[3]C[3]HH)(C[3]C[3]HO)(H)2 +85K C1L C[3](C[3]C[3]HH)(C[3]C[3]HO)(H)2 +85K C1M C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]O)(CN){1|F<1>,1|H<1>,1|N<3>,2|C<3>} +85K C1N C(C[6a]C[6a]2)(N) +85K F F(C[6a]C[6a]2) +85K N13 N[6a](C[6a]C[6a,6a]C)(N[6a]C[6a]H){1|O<1>,2|C<3>} +85K N14 N[6a](C[6a]C[6a,6a]O)(N[6a]C[6a])(H){1|C<4>,2|C<3>} +85K N15 N(CC[6a]) +85K O1 O(C[6a]C[6a]2)(C[3]C[3]2H) +85K CL Cl(C[6a]C[6a]2) +85K H31 H(NCHH) +85K H212 H(NCHH) +85K H112 H(NCHH) +85K H123 H(C[6a]C[6a,6a]C[6a]) +85K H2 H(CN[5a]HH) +85K H1 H(CN[5a]HH) +85K H3 H(CN[5a]HH) +85K H H(C[5a]C[5a]N[5a]) +85K H12 H(C[6a]C[6a]2) +85K H124 H(C[6a]C[6a,6a]C[6a]) +85K H21 H(CC[6a]HN) +85K H11 H(CC[6a]HN) +85K H126 H(C[6a]C[6a]2) +85K H127 H(C[3]C[3]2O) +85K H114 H(C[3]C[3]2H) +85K H214 H(C[3]C[3]2H) +85K H213 H(C[3]C[3]2H) +85K H113 H(C[3]C[3]2H) +85K H125 H(N[6a]C[6a]N[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -85K C1N N15 TRIPLE n 1.149 0.0200 1.149 0.0200 -85K C1K C1L SINGLE n 1.491 0.0140 1.491 0.0140 -85K C1I C1L SINGLE n 1.489 0.0200 1.489 0.0200 -85K C1M C1N SINGLE n 1.436 0.0100 1.436 0.0100 -85K O C1B DOUBLE n 1.246 0.0100 1.246 0.0100 -85K C1B N14 SINGLE y 1.345 0.0100 1.345 0.0100 -85K C1A C1B SINGLE y 1.464 0.0100 1.464 0.0100 -85K C15 C1A DOUBLE y 1.396 0.0101 1.396 0.0101 -85K C15 C14 SINGLE y 1.361 0.0100 1.361 0.0100 -85K N13 N14 SINGLE y 1.378 0.0148 1.378 0.0148 -85K C17 C1A SINGLE y 1.400 0.0118 1.400 0.0118 -85K C13 C14 DOUBLE y 1.391 0.0100 1.391 0.0100 -85K C1I O1 SINGLE n 1.424 0.0141 1.424 0.0141 -85K C1H O1 SINGLE n 1.368 0.0101 1.368 0.0101 -85K C1I C1K SINGLE n 1.489 0.0200 1.489 0.0200 -85K C18 N13 DOUBLE y 1.298 0.0100 1.298 0.0100 -85K C17 C18 SINGLE y 1.432 0.0100 1.432 0.0100 -85K C17 C16 DOUBLE y 1.416 0.0111 1.416 0.0111 -85K C13 C16 SINGLE y 1.391 0.0200 1.391 0.0200 -85K C13 C12 SINGLE n 1.475 0.0100 1.475 0.0100 -85K C18 C19 SINGLE n 1.506 0.0100 1.506 0.0100 -85K C1 C12 SINGLE y 1.407 0.0100 1.407 0.0100 -85K N1 C1 DOUBLE y 1.322 0.0100 1.322 0.0100 -85K N12 C19 SINGLE n 1.485 0.0101 1.485 0.0101 -85K C1H C1M DOUBLE y 1.401 0.0100 1.401 0.0100 -85K C1D C1M SINGLE y 1.401 0.0143 1.401 0.0143 -85K C12 C1C DOUBLE y 1.391 0.0113 1.391 0.0113 -85K N1 N SINGLE y 1.371 0.0112 1.371 0.0112 -85K C1G C1H SINGLE y 1.386 0.0100 1.386 0.0100 -85K N C1C SINGLE y 1.376 0.0176 1.376 0.0176 -85K C1C C1D SINGLE n 1.476 0.0100 1.476 0.0100 -85K N C SINGLE n 1.460 0.0100 1.460 0.0100 -85K C1D C1E DOUBLE y 1.385 0.0100 1.385 0.0100 -85K C1F C1G DOUBLE y 1.383 0.0101 1.383 0.0101 -85K C1E C1F SINGLE y 1.378 0.0117 1.378 0.0117 -85K C1E F SINGLE n 1.346 0.0102 1.346 0.0102 -85K C1F CL SINGLE n 1.728 0.0100 1.728 0.0100 -85K N12 H31 SINGLE n 1.036 0.0160 0.908 0.0200 -85K N12 H212 SINGLE n 1.036 0.0160 0.908 0.0200 -85K N12 H112 SINGLE n 1.036 0.0160 0.908 0.0200 -85K C15 H123 SINGLE n 1.082 0.0130 0.943 0.0175 -85K C H2 SINGLE n 1.089 0.0100 0.969 0.0184 -85K C H1 SINGLE n 1.089 0.0100 0.969 0.0184 -85K C H3 SINGLE n 1.089 0.0100 0.969 0.0184 -85K C1 H SINGLE n 1.082 0.0130 0.943 0.0100 -85K C14 H12 SINGLE n 1.082 0.0130 0.936 0.0100 -85K C16 H124 SINGLE n 1.082 0.0130 0.939 0.0152 -85K C19 H21 SINGLE n 1.089 0.0100 0.977 0.0158 -85K C19 H11 SINGLE n 1.089 0.0100 0.977 0.0158 -85K C1G H126 SINGLE n 1.082 0.0130 0.938 0.0102 -85K C1I H127 SINGLE n 1.089 0.0100 0.987 0.0131 -85K C1K H114 SINGLE n 1.089 0.0100 0.978 0.0171 -85K C1K H214 SINGLE n 1.089 0.0100 0.978 0.0171 -85K C1L H213 SINGLE n 1.089 0.0100 0.978 0.0171 -85K C1L H113 SINGLE n 1.089 0.0100 0.978 0.0171 -85K N14 H125 SINGLE n 1.016 0.0100 0.869 0.0200 +85K C1N N15 TRIPLE n 1.143 0.0104 1.143 0.0104 +85K C1K C1L SINGLE n 1.484 0.0200 1.484 0.0200 +85K C1I C1L SINGLE n 1.496 0.0200 1.496 0.0200 +85K C1M C1N SINGLE n 1.433 0.0100 1.433 0.0100 +85K O C1B DOUBLE n 1.245 0.0100 1.245 0.0100 +85K C1B N14 SINGLE y 1.352 0.0124 1.352 0.0124 +85K C1A C1B SINGLE y 1.463 0.0100 1.463 0.0100 +85K C15 C1A DOUBLE y 1.398 0.0101 1.398 0.0101 +85K C15 C14 SINGLE y 1.371 0.0100 1.371 0.0100 +85K N13 N14 SINGLE y 1.374 0.0133 1.374 0.0133 +85K C17 C1A SINGLE y 1.405 0.0100 1.405 0.0100 +85K C13 C14 DOUBLE y 1.415 0.0100 1.415 0.0100 +85K C1I O1 SINGLE n 1.416 0.0147 1.416 0.0147 +85K C1H O1 SINGLE n 1.370 0.0121 1.370 0.0121 +85K C1I C1K SINGLE n 1.496 0.0200 1.496 0.0200 +85K C18 N13 DOUBLE y 1.321 0.0105 1.321 0.0105 +85K C17 C18 SINGLE y 1.427 0.0100 1.427 0.0100 +85K C17 C16 DOUBLE y 1.419 0.0133 1.419 0.0133 +85K C13 C16 SINGLE y 1.373 0.0100 1.373 0.0100 +85K C13 C12 SINGLE n 1.474 0.0100 1.474 0.0100 +85K C18 C19 SINGLE n 1.509 0.0100 1.509 0.0100 +85K C1 C12 SINGLE y 1.408 0.0100 1.408 0.0100 +85K N1 C1 DOUBLE y 1.324 0.0100 1.324 0.0100 +85K N12 C19 SINGLE n 1.487 0.0147 1.487 0.0147 +85K C1H C1M DOUBLE y 1.403 0.0135 1.403 0.0135 +85K C1D C1M SINGLE y 1.402 0.0128 1.402 0.0128 +85K C12 C1C DOUBLE y 1.411 0.0200 1.411 0.0200 +85K N1 N SINGLE y 1.358 0.0117 1.358 0.0117 +85K C1G C1H SINGLE y 1.388 0.0100 1.388 0.0100 +85K N C1C SINGLE y 1.351 0.0100 1.351 0.0100 +85K C1C C1D SINGLE n 1.478 0.0100 1.478 0.0100 +85K N C SINGLE n 1.460 0.0100 1.460 0.0100 +85K C1D C1E DOUBLE y 1.389 0.0138 1.389 0.0138 +85K C1F C1G DOUBLE y 1.381 0.0100 1.381 0.0100 +85K C1E C1F SINGLE y 1.384 0.0100 1.384 0.0100 +85K C1E F SINGLE n 1.351 0.0103 1.351 0.0103 +85K C1F CL SINGLE n 1.728 0.0100 1.728 0.0100 +85K N12 H31 SINGLE n 1.018 0.0520 0.908 0.0200 +85K N12 H212 SINGLE n 1.018 0.0520 0.908 0.0200 +85K N12 H112 SINGLE n 1.018 0.0520 0.908 0.0200 +85K C15 H123 SINGLE n 1.085 0.0150 0.942 0.0200 +85K C H2 SINGLE n 1.092 0.0100 0.965 0.0145 +85K C H1 SINGLE n 1.092 0.0100 0.965 0.0145 +85K C H3 SINGLE n 1.092 0.0100 0.965 0.0145 +85K C1 H SINGLE n 1.085 0.0150 0.941 0.0121 +85K C14 H12 SINGLE n 1.085 0.0150 0.940 0.0109 +85K C16 H124 SINGLE n 1.085 0.0150 0.940 0.0200 +85K C19 H21 SINGLE n 1.092 0.0100 0.976 0.0186 +85K C19 H11 SINGLE n 1.092 0.0100 0.976 0.0186 +85K C1G H126 SINGLE n 1.085 0.0150 0.937 0.0104 +85K C1I H127 SINGLE n 1.092 0.0100 0.985 0.0119 +85K C1K H114 SINGLE n 1.092 0.0100 0.975 0.0200 +85K C1K H214 SINGLE n 1.092 0.0100 0.975 0.0200 +85K C1L H213 SINGLE n 1.092 0.0100 0.975 0.0200 +85K C1L H113 SINGLE n 1.092 0.0100 0.975 0.0200 +85K N14 H125 SINGLE n 1.013 0.0120 0.870 0.0200 loop_ _chem_comp_angle.comp_id @@ -146,103 +204,103 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -85K C1 N1 N 103.919 1.50 -85K C19 N12 H31 109.969 1.95 -85K C19 N12 H212 109.969 1.95 -85K C19 N12 H112 109.969 1.95 -85K H31 N12 H212 108.927 2.52 -85K H31 N12 H112 108.927 2.52 -85K H212 N12 H112 108.927 2.52 -85K C14 C13 C16 119.643 1.64 -85K C14 C13 C12 120.064 1.50 -85K C16 C13 C12 120.293 1.50 -85K C1A C15 C14 120.870 1.50 -85K C1A C15 H123 119.803 1.50 -85K C14 C15 H123 119.327 1.50 -85K C1A C17 C18 118.323 1.50 -85K C1A C17 C16 119.376 1.50 -85K C18 C17 C16 122.300 1.50 -85K N1 N C1C 112.029 1.50 -85K N1 N C 118.244 2.18 -85K C1C N C 124.795 3.00 -85K N C H2 109.462 1.50 -85K N C H1 109.462 1.50 -85K N C H3 109.462 1.50 -85K H2 C H1 109.466 1.50 -85K H2 C H3 109.466 1.50 -85K H1 C H3 109.466 1.50 -85K C12 C1 N1 111.175 1.50 -85K C12 C1 H 125.898 3.00 -85K N1 C1 H 122.927 2.33 -85K C13 C12 C1 126.212 2.56 -85K C13 C12 C1C 125.980 2.75 -85K C1 C12 C1C 107.808 3.00 -85K C15 C14 C13 120.483 1.50 -85K C15 C14 H12 119.946 1.50 -85K C13 C14 H12 119.572 1.50 -85K C17 C16 C13 120.252 2.81 -85K C17 C16 H124 119.937 1.50 -85K C13 C16 H124 119.811 1.50 -85K N13 C18 C17 121.352 1.50 -85K N13 C18 C19 116.628 1.50 -85K C17 C18 C19 122.020 1.50 -85K C18 C19 N12 112.306 1.50 -85K C18 C19 H21 108.985 1.50 -85K C18 C19 H11 108.985 1.50 -85K N12 C19 H21 108.831 1.50 -85K N12 C19 H11 108.831 1.50 -85K H21 C19 H11 108.019 1.50 -85K C1B C1A C15 120.840 1.50 -85K C1B C1A C17 119.784 1.50 -85K C15 C1A C17 119.376 1.50 -85K O C1B N14 121.003 1.50 -85K O C1B C1A 123.941 1.50 -85K N14 C1B C1A 115.057 1.50 -85K C12 C1C N 107.287 2.05 -85K C12 C1C C1D 130.593 2.03 -85K N C1C C1D 122.121 1.71 -85K C1M C1D C1C 120.586 1.50 -85K C1M C1D C1E 119.808 1.50 -85K C1C C1D C1E 119.606 1.50 -85K C1D C1E C1F 120.542 1.50 -85K C1D C1E F 119.961 1.50 -85K C1F C1E F 119.497 1.50 -85K C1G C1F C1E 119.659 1.50 -85K C1G C1F CL 119.511 1.50 -85K C1E C1F CL 120.830 1.50 -85K C1H C1G C1F 119.853 1.50 -85K C1H C1G H126 119.900 1.50 -85K C1F C1G H126 120.247 1.50 -85K O1 C1H C1M 117.634 2.46 -85K O1 C1H C1G 122.496 3.00 -85K C1M C1H C1G 119.870 1.50 -85K C1L C1I O1 115.172 2.29 -85K C1L C1I C1K 58.463 1.50 -85K C1L C1I H127 117.026 1.60 -85K O1 C1I C1K 115.172 2.29 -85K O1 C1I H127 109.471 3.00 -85K C1K C1I H127 117.026 1.60 -85K C1L C1K C1I 60.621 1.50 -85K C1L C1K H114 117.823 1.50 -85K C1L C1K H214 117.823 1.50 -85K C1I C1K H114 116.997 1.50 -85K C1I C1K H214 116.997 1.50 -85K H114 C1K H214 114.868 1.50 -85K C1K C1L C1I 60.621 1.50 -85K C1K C1L H213 117.823 1.50 -85K C1K C1L H113 117.823 1.50 -85K C1I C1L H213 116.997 1.50 -85K C1I C1L H113 116.997 1.50 -85K H213 C1L H113 114.868 1.50 -85K C1N C1M C1H 119.085 1.50 -85K C1N C1M C1D 120.647 2.35 -85K C1H C1M C1D 120.268 1.50 -85K N15 C1N C1M 177.968 1.50 -85K N14 N13 C18 119.280 1.54 -85K C1B N14 N13 126.205 1.50 -85K C1B N14 H125 117.319 1.50 -85K N13 N14 H125 116.477 1.70 -85K C1I O1 C1H 120.000 3.00 +85K C1 N1 N 104.365 1.50 +85K C19 N12 H31 110.091 3.00 +85K C19 N12 H212 110.091 3.00 +85K C19 N12 H112 110.091 3.00 +85K H31 N12 H212 108.787 3.00 +85K H31 N12 H112 108.787 3.00 +85K H212 N12 H112 108.787 3.00 +85K C14 C13 C16 119.091 1.50 +85K C14 C13 C12 119.545 3.00 +85K C16 C13 C12 121.364 2.12 +85K C1A C15 C14 120.889 1.50 +85K C1A C15 H123 119.811 1.50 +85K C14 C15 H123 119.295 1.50 +85K C1A C17 C18 118.358 1.50 +85K C1A C17 C16 119.393 1.50 +85K C18 C17 C16 122.249 1.50 +85K N1 N C1C 110.474 1.50 +85K N1 N C 120.154 1.78 +85K C1C N C 129.372 1.50 +85K N C H2 109.467 1.50 +85K N C H1 109.467 1.50 +85K N C H3 109.467 1.50 +85K H2 C H1 109.386 2.49 +85K H2 C H3 109.386 2.49 +85K H1 C H3 109.386 2.49 +85K C12 C1 N1 110.468 1.50 +85K C12 C1 H 124.822 3.00 +85K N1 C1 H 124.710 1.50 +85K C13 C12 C1 125.526 1.64 +85K C13 C12 C1C 126.213 3.00 +85K C1 C12 C1C 108.260 3.00 +85K C15 C14 C13 120.913 1.50 +85K C15 C14 H12 119.711 1.50 +85K C13 C14 H12 119.377 1.50 +85K C17 C16 C13 120.326 3.00 +85K C17 C16 H124 119.948 1.50 +85K C13 C16 H124 119.726 1.50 +85K N13 C18 C17 121.513 1.50 +85K N13 C18 C19 116.411 2.25 +85K C17 C18 C19 122.076 2.21 +85K C18 C19 N12 112.605 1.50 +85K C18 C19 H21 108.992 1.50 +85K C18 C19 H11 108.992 1.50 +85K N12 C19 H21 108.824 1.91 +85K N12 C19 H11 108.824 1.91 +85K H21 C19 H11 107.894 1.50 +85K C1B C1A C15 120.415 1.50 +85K C1B C1A C17 120.192 1.50 +85K C15 C1A C17 119.393 1.50 +85K O C1B N14 120.729 1.50 +85K O C1B C1A 124.295 1.50 +85K N14 C1B C1A 114.976 1.50 +85K C12 C1C N 106.432 2.13 +85K C12 C1C C1D 130.018 3.00 +85K N C1C C1D 123.550 3.00 +85K C1M C1D C1C 120.544 2.61 +85K C1M C1D C1E 119.897 1.90 +85K C1C C1D C1E 119.559 2.12 +85K C1D C1E C1F 120.636 1.50 +85K C1D C1E F 120.053 1.50 +85K C1F C1E F 119.311 1.50 +85K C1G C1F C1E 119.791 1.50 +85K C1G C1F CL 119.462 1.50 +85K C1E C1F CL 120.747 1.50 +85K C1H C1G C1F 119.766 1.50 +85K C1H C1G H126 119.944 1.50 +85K C1F C1G H126 120.291 1.50 +85K O1 C1H C1M 118.260 3.00 +85K O1 C1H C1G 121.643 3.00 +85K C1M C1H C1G 120.097 1.50 +85K C1L C1I O1 118.486 1.50 +85K C1L C1I C1K 58.921 3.00 +85K C1L C1I H127 117.643 1.72 +85K O1 C1I C1K 118.486 1.50 +85K O1 C1I H127 116.882 1.50 +85K C1K C1I H127 117.643 1.72 +85K C1L C1K C1I 60.536 1.50 +85K C1L C1K H114 117.812 1.50 +85K C1L C1K H214 117.812 1.50 +85K C1I C1K H114 117.503 1.50 +85K C1I C1K H214 117.503 1.50 +85K H114 C1K H214 114.850 2.58 +85K C1K C1L C1I 60.536 1.50 +85K C1K C1L H213 117.812 1.50 +85K C1K C1L H113 117.812 1.50 +85K C1I C1L H213 117.503 1.50 +85K C1I C1L H113 117.503 1.50 +85K H213 C1L H113 114.850 2.58 +85K C1N C1M C1H 118.745 1.50 +85K C1N C1M C1D 121.441 1.55 +85K C1H C1M C1D 119.813 2.98 +85K N15 C1N C1M 180.000 3.00 +85K N14 N13 C18 119.248 2.38 +85K C1B N14 N13 125.712 1.50 +85K C1B N14 H125 118.231 1.50 +85K N13 N14 H125 116.057 3.00 +85K C1I O1 C1H 116.581 1.50 loop_ _chem_comp_tor.comp_id @@ -254,38 +312,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -85K const_76 C N N1 C1 180.000 10.0 2 -85K const_sp2_sp2_1 C12 C1 N1 N 0.000 5.0 2 -85K sp2_sp3_5 C17 C18 C19 N12 90.000 10.0 6 -85K const_46 C19 C18 N13 N14 180.000 10.0 2 -85K const_38 C15 C1A C1B O 0.000 10.0 2 -85K const_41 O C1B N14 N13 180.000 10.0 2 -85K sp2_sp2_10 N C1C C1D C1E 180.000 5.0 2 -85K const_78 N1 C1 C12 C1C 180.000 10.0 2 -85K const_50 C1C C1D C1M C1N 0.000 10.0 2 -85K const_66 F C1E C1F CL 0.000 10.0 2 -85K const_61 CL C1F C1G C1H 180.000 10.0 2 -85K sp3_sp3_34 H21 C19 N12 H31 60.000 10.0 3 -85K const_56 C1F C1G C1H O1 180.000 10.0 2 -85K const_54 O1 C1H C1M C1N 0.000 10.0 2 -85K sp3_sp3_23 C1L C1I C1K H114 -60.000 10.0 3 -85K sp3_sp3_28 H127 C1I C1K C1L -60.000 10.0 3 -85K sp3_sp3_1 O1 C1I C1L C1K 60.000 10.0 3 -85K sp3_sp3_21 C1K C1I O1 C1H 60.000 10.0 3 -85K sp3_sp3_19 C1L C1I O1 C1H 180.000 10.0 3 -85K const_43 C18 N13 N14 C1B 0.000 10.0 2 -85K const_15 C16 C13 C14 C15 0.000 10.0 2 -85K const_74 C12 C13 C16 H124 0.000 10.0 2 -85K sp2_sp2_6 C1C C12 C13 C16 180.000 5.0 2 -85K const_19 C13 C14 C15 C1A 0.000 10.0 2 -85K const_24 C14 C15 C1A C1B 180.000 10.0 2 -85K const_31 C13 C16 C17 C1A 0.000 10.0 2 -85K const_71 C14 C13 C16 C17 0.000 10.0 2 -85K const_27 C18 C17 C1A C1B 0.000 10.0 2 -85K const_12 C12 C1C N C 180.000 10.0 2 -85K sp2_sp3_10 C1C N C H2 -30.000 10.0 6 -85K const_sp2_sp2_4 N1 C1 C12 C13 180.000 5.0 2 -85K const_sp2_sp2_9 C13 C12 C1C N 180.000 5.0 2 +85K const_0 C N N1 C1 180.000 0.0 1 +85K const_1 C12 C1 N1 N 0.000 0.0 1 +85K sp2_sp3_1 N13 C18 C19 H11 30.000 20.0 6 +85K const_2 C19 C18 N13 N14 180.000 0.0 1 +85K const_3 C15 C1A C1B O 0.000 0.0 1 +85K const_4 O C1B N14 N13 180.000 0.0 1 +85K sp2_sp2_1 C12 C1C C1D C1E 0.000 5.0 2 +85K const_5 C1C C1D C1E C1F 180.000 0.0 1 +85K const_6 C1C C1D C1M C1N 0.000 0.0 1 +85K const_7 F C1E C1F CL 0.000 0.0 1 +85K const_8 CL C1F C1G C1H 180.000 0.0 1 +85K sp3_sp3_1 C18 C19 N12 H212 -60.000 10.0 3 +85K const_9 C1F C1G C1H O1 180.000 0.0 1 +85K const_10 O1 C1H C1M C1N 0.000 0.0 1 +85K sp2_sp2_2 C1M C1H O1 C1I 180.000 5.0 2 +85K sp3_sp3_2 O1 C1I C1K H114 180.000 10.0 3 +85K sp3_sp3_3 O1 C1I C1L C1K 60.000 10.0 3 +85K sp2_sp3_2 C1L C1I O1 C1H 180.000 20.0 3 +85K const_11 C18 N13 N14 C1B 0.000 0.0 1 +85K const_12 C16 C13 C14 C15 0.000 0.0 1 +85K const_13 C14 C13 C16 H124 180.000 0.0 1 +85K sp2_sp2_3 C1 C12 C13 C16 0.000 5.0 2 +85K const_14 C13 C14 C15 C1A 0.000 0.0 1 +85K const_15 C14 C15 C1A C1B 180.000 0.0 1 +85K const_16 C13 C16 C17 C1A 0.000 0.0 1 +85K const_17 C16 C17 C18 N13 180.000 0.0 1 +85K const_18 C18 C17 C1A C1B 0.000 0.0 1 +85K const_19 C12 C1C N C 180.000 0.0 1 +85K sp2_sp3_3 N1 N C H1 -90.000 20.0 6 +85K const_20 N1 C1 C12 C13 180.000 0.0 1 +85K const_21 C13 C12 C1C N 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -302,44 +359,82 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -85K plan-1 C12 0.020 -85K plan-1 C13 0.020 -85K plan-1 C14 0.020 -85K plan-1 C15 0.020 -85K plan-1 C16 0.020 -85K plan-1 C17 0.020 -85K plan-1 C18 0.020 -85K plan-1 C19 0.020 -85K plan-1 C1A 0.020 -85K plan-1 C1B 0.020 -85K plan-1 H12 0.020 -85K plan-1 H123 0.020 -85K plan-1 H124 0.020 -85K plan-1 H125 0.020 -85K plan-1 N13 0.020 -85K plan-1 N14 0.020 -85K plan-1 O 0.020 -85K plan-2 C 0.020 -85K plan-2 C1 0.020 -85K plan-2 C12 0.020 -85K plan-2 C13 0.020 -85K plan-2 C1C 0.020 -85K plan-2 C1D 0.020 -85K plan-2 H 0.020 -85K plan-2 N 0.020 -85K plan-2 N1 0.020 -85K plan-3 C1C 0.020 -85K plan-3 C1D 0.020 -85K plan-3 C1E 0.020 -85K plan-3 C1F 0.020 -85K plan-3 C1G 0.020 -85K plan-3 C1H 0.020 -85K plan-3 C1M 0.020 -85K plan-3 C1N 0.020 -85K plan-3 CL 0.020 -85K plan-3 F 0.020 -85K plan-3 H126 0.020 -85K plan-3 O1 0.020 +85K plan-1 C 0.020 +85K plan-1 C1 0.020 +85K plan-1 C12 0.020 +85K plan-1 C13 0.020 +85K plan-1 C1C 0.020 +85K plan-1 C1D 0.020 +85K plan-1 H 0.020 +85K plan-1 N 0.020 +85K plan-1 N1 0.020 +85K plan-2 C12 0.020 +85K plan-2 C13 0.020 +85K plan-2 C14 0.020 +85K plan-2 C15 0.020 +85K plan-2 C16 0.020 +85K plan-2 C17 0.020 +85K plan-2 C18 0.020 +85K plan-2 C1A 0.020 +85K plan-2 C1B 0.020 +85K plan-2 H12 0.020 +85K plan-2 H123 0.020 +85K plan-2 H124 0.020 +85K plan-3 C15 0.020 +85K plan-3 C16 0.020 +85K plan-3 C17 0.020 +85K plan-3 C18 0.020 +85K plan-3 C19 0.020 +85K plan-3 C1A 0.020 +85K plan-3 C1B 0.020 +85K plan-3 H125 0.020 +85K plan-3 N13 0.020 +85K plan-3 N14 0.020 +85K plan-3 O 0.020 +85K plan-4 C1C 0.020 +85K plan-4 C1D 0.020 +85K plan-4 C1E 0.020 +85K plan-4 C1F 0.020 +85K plan-4 C1G 0.020 +85K plan-4 C1H 0.020 +85K plan-4 C1M 0.020 +85K plan-4 C1N 0.020 +85K plan-4 CL 0.020 +85K plan-4 F 0.020 +85K plan-4 H126 0.020 +85K plan-4 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +85K ring-1 N1 YES +85K ring-1 N YES +85K ring-1 C1 YES +85K ring-1 C12 YES +85K ring-1 C1C YES +85K ring-2 C13 YES +85K ring-2 C15 YES +85K ring-2 C17 YES +85K ring-2 C14 YES +85K ring-2 C16 YES +85K ring-2 C1A YES +85K ring-3 C17 YES +85K ring-3 C18 YES +85K ring-3 C1A YES +85K ring-3 C1B YES +85K ring-3 N13 YES +85K ring-3 N14 YES +85K ring-4 C1D YES +85K ring-4 C1E YES +85K ring-4 C1F YES +85K ring-4 C1G YES +85K ring-4 C1H YES +85K ring-4 C1M YES +85K ring-5 C1I NO +85K ring-5 C1K NO +85K ring-5 C1L NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -347,20 +442,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -85K SMILES ACDLabs 12.01 N#Cc1c(OC2CC2)cc(Cl)c(F)c1c1n(C)ncc1c1ccc2C(=O)NN=C(C[NH3+])c2c1 -85K InChI InChI 1.03 InChI=1S/C23H18ClFN6O2/c1-31-22(20-15(8-26)19(33-12-3-4-12)7-17(24)21(20)25)16(10-28-31)11-2-5-13-14(6-11)18(9-27)29-30-23(13)32/h2,5-7,10,12H,3-4,9,27H2,1H3,(H,30,32)/p+1 -85K InChIKey InChI 1.03 BZKIOORWZAXIBA-UHFFFAOYSA-O -85K SMILES_CANONICAL CACTVS 3.385 Cn1ncc(c2ccc3C(=O)NN=C(C[NH3+])c3c2)c1c4c(F)c(Cl)cc(OC5CC5)c4C#N -85K SMILES CACTVS 3.385 Cn1ncc(c2ccc3C(=O)NN=C(C[NH3+])c3c2)c1c4c(F)c(Cl)cc(OC5CC5)c4C#N -85K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cn1c(c(cn1)c2ccc3c(c2)C(=NNC3=O)C[NH3+])c4c(c(cc(c4F)Cl)OC5CC5)C#N -85K SMILES "OpenEye OEToolkits" 2.0.7 Cn1c(c(cn1)c2ccc3c(c2)C(=NNC3=O)C[NH3+])c4c(c(cc(c4F)Cl)OC5CC5)C#N +85K SMILES ACDLabs 12.01 "N#Cc1c(OC2CC2)cc(Cl)c(F)c1c1n(C)ncc1c1ccc2C(=O)NN=C(C[NH3+])c2c1" +85K InChI InChI 1.03 "InChI=1S/C23H18ClFN6O2/c1-31-22(20-15(8-26)19(33-12-3-4-12)7-17(24)21(20)25)16(10-28-31)11-2-5-13-14(6-11)18(9-27)29-30-23(13)32/h2,5-7,10,12H,3-4,9,27H2,1H3,(H,30,32)/p+1" +85K InChIKey InChI 1.03 BZKIOORWZAXIBA-UHFFFAOYSA-O +85K SMILES_CANONICAL CACTVS 3.385 "Cn1ncc(c2ccc3C(=O)NN=C(C[NH3+])c3c2)c1c4c(F)c(Cl)cc(OC5CC5)c4C#N" +85K SMILES CACTVS 3.385 "Cn1ncc(c2ccc3C(=O)NN=C(C[NH3+])c3c2)c1c4c(F)c(Cl)cc(OC5CC5)c4C#N" +85K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c(c(cn1)c2ccc3c(c2)C(=NNC3=O)C[NH3+])c4c(c(cc(c4F)Cl)OC5CC5)C#N" +85K SMILES "OpenEye OEToolkits" 2.0.7 "Cn1c(c(cn1)c2ccc3c(c2)C(=NNC3=O)C[NH3+])c4c(c(cc(c4F)Cl)OC5CC5)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -85K acedrg 243 "dictionary generator" -85K acedrg_database 11 "data source" -85K rdkit 2017.03.2 "Chemoinformatics tool" -85K refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +85K acedrg 326 "dictionary generator" +85K acedrg_database 12 "data source" +85K rdkit 2023.03.3 "Chemoinformatics tool" +85K servalcat 0.4.120 'optimization tool' diff --git a/8/85T.cif b/8/85T.cif index f61fad950..757451c0f 100644 --- a/8/85T.cif +++ b/8/85T.cif @@ -7,112 +7,159 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -85T 85T 4-amino-1-{2-cyano-2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}pyrimidin-2(1H)-one NON-POLYMER 41 30 . +85T 85T "4-amino-1-{2-cyano-2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}pyrimidin-2(1H)-one" NON-POLYMER 41 30 . data_comp_85T loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -85T PA P P 0 -21.877 5.770 43.192 -85T O1A O O 0 -21.535 6.697 44.311 -85T O2A O OP -1 -23.246 5.176 43.162 -85T O3B O O2 0 -21.817 4.702 40.146 -85T O2B O O 0 -23.626 6.443 40.296 -85T N01 N NSP 0 -21.911 1.567 42.000 -85T C02 C CSP 0 -20.777 1.570 42.184 -85T "C2'" C CH1 0 -19.334 1.510 42.432 -85T "C3'" C CH1 0 -18.608 2.768 41.930 -85T "O3'" O OH1 0 -17.309 2.469 41.439 -85T "C4'" C CH1 0 -18.543 3.680 43.161 -85T "C5'" C CH2 0 -19.377 4.936 43.071 -85T "O5'" O O2 0 -20.787 4.595 43.118 -85T O3A O O2 0 -21.612 6.523 41.800 -85T PB P P 0 -22.144 6.261 40.313 -85T O1B O OP -1 -21.294 7.032 39.358 -85T PG P P 0 -22.171 3.629 38.993 -85T O1G O O 0 -23.553 3.114 39.315 -85T O2G O OP -1 -21.113 2.557 39.084 -85T O3G O OP -1 -22.121 4.388 37.690 -85T "O4'" O O2 0 -18.977 2.886 44.290 -85T "C1'" C CH1 0 -18.973 1.519 43.924 -85T N1 N NR6 0 -19.901 0.741 44.795 -85T C6 C CR16 0 -20.868 1.351 45.554 -85T C5 C CR16 0 -21.705 0.641 46.333 -85T C4 C CR6 0 -21.562 -0.776 46.343 -85T N4 N NH2 0 -22.352 -1.536 47.087 -85T N3 N NRD6 0 -20.623 -1.383 45.600 -85T C2 C CR6 0 -19.781 -0.658 44.816 -85T O2 O O 0 -18.910 -1.209 44.122 -85T H2 H H 0 -18.954 0.696 41.984 -85T H3 H H 0 -19.137 3.196 41.212 -85T H4 H H 0 -16.866 2.071 42.045 -85T H5 H H 0 -17.607 3.949 43.313 -85T H7 H H 0 -19.175 5.408 42.226 -85T H8 H H 0 -19.152 5.536 43.824 -85T H13 H H 0 -18.058 1.167 44.035 -85T H14 H H 0 -20.943 2.281 45.530 -85T H15 H H 0 -22.361 1.071 46.852 -85T H16 H H 0 -22.742 -2.237 46.733 -85T H17 H H 0 -22.483 -1.334 47.930 +85T PA P1 P P 0 -21.520 5.775 43.607 +85T O1A O1 O O 0 -21.042 6.561 44.774 +85T O2A O2 O OP -1 -22.928 5.306 43.638 +85T O3B O3 O O2 0 -21.824 5.014 40.482 +85T O2B O4 O O 0 -23.413 6.894 40.925 +85T N01 N1 N NSP 0 -21.983 1.781 41.813 +85T C02 C1 C CSP 0 -20.868 1.629 41.973 +85T "C2'" C2 C CH1 0 -19.429 1.432 42.182 +85T "C3'" C3 C CH1 0 -18.613 2.676 41.772 +85T "O3'" O5 O OH1 0 -17.378 2.292 41.179 +85T "C4'" C4 C CH1 0 -18.399 3.443 43.088 +85T "C5'" C5 C CH2 0 -19.136 4.755 43.246 +85T "O5'" O6 O O2 0 -20.569 4.514 43.346 +85T O3A O7 O O2 0 -21.321 6.642 42.275 +85T PB P2 P P 0 -21.975 6.573 40.814 +85T O1B O8 O OP -1 -21.122 7.339 39.881 +85T PG P3 P P 0 -22.345 4.102 39.249 +85T O1G O9 O O 0 -23.678 3.527 39.687 +85T O2G O10 O OP -1 -21.289 3.034 39.042 +85T O3G O11 O OP -1 -22.473 5.035 38.062 +85T "O4'" O12 O O2 0 -18.790 2.542 44.150 +85T "C1'" C6 C CH1 0 -19.011 1.227 43.654 +85T N1 N2 N NH0 0 -19.987 0.515 44.537 +85T C6 C7 C CR16 0 -20.904 1.186 45.314 +85T C5 C8 C CR16 0 -21.774 0.532 46.098 +85T C4 C9 C CR6 0 -21.722 -0.888 46.107 +85T N4 N3 N NH2 0 -22.553 -1.600 46.862 +85T N3 N4 N N20 0 -20.832 -1.550 45.354 +85T C2 C10 C CR6 0 -19.956 -0.886 44.561 +85T O2 O13 O O 0 -19.134 -1.496 43.864 +85T H2 H2 H H 0 -19.137 0.659 41.643 +85T H3 H3 H H 0 -19.133 3.214 41.123 +85T H4 H4 H H 0 -17.007 2.961 40.828 +85T H5 H5 H H 0 -17.432 3.633 43.188 +85T H7 H7 H H 0 -18.947 5.340 42.468 +85T H8 H8 H H 0 -18.816 5.214 44.064 +85T H13 H13 H H 0 -18.149 0.736 43.678 +85T H14 H14 H H 0 -20.926 2.122 45.291 +85T H15 H15 H H 0 -22.398 1.001 46.626 +85T H16 H16 H H 0 -22.509 -2.476 46.857 +85T H17 H17 H H 0 -23.150 -1.203 47.368 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +85T PA P(OC)(OP)(O)2 +85T O1A O(PO3) +85T O2A O(PO3) +85T O3B O(PO3)2 +85T O2B O(PO3) +85T N01 N(CC[5]) +85T C02 C(C[5]C[5]2H)(N) +85T "C2'" C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(CN)(H){1|C<4>,1|H<1>,2|C<3>} +85T "C3'" C[5](C[5]C[5]CH)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +85T "O3'" O(C[5]C[5]2H)(H) +85T "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|C<2>,1|N<3>,2|H<1>} +85T "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +85T "O5'" O(CC[5]HH)(PO3) +85T O3A O(PO3)2 +85T PB P(OP)2(O)2 +85T O1B O(PO3) +85T PG P(OP)(O)3 +85T O1G O(PO3) +85T O2G O(PO3) +85T O3G O(PO3) +85T "O4'" O[5](C[5]N[6a]C[5]H)(C[5]C[5]CH){1|C<2>,1|O<2>,2|C<3>,2|H<1>} +85T "C1'" C[5](N[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5])(H){1|C<3>,1|C<4>,1|N<2>,1|O<1>,1|O<2>,3|H<1>} +85T N1 N[6a](C[5]C[5]O[5]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<2>,1|C<3>,2|C<4>,2|H<1>} +85T C6 C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,1|O<2>} +85T C5 C[6a](C[6a]N[6a]H)(C[6a]N[6a]N)(H){1|C<3>,1|C<4>} +85T C4 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHH){1|H<1>,1|N<3>,1|O<1>} +85T N4 N(C[6a]C[6a]N[6a])(H)2 +85T N3 N[6a](C[6a]C[6a]N)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|H<1>} +85T C2 C[6a](N[6a]C[6a]C[5])(N[6a]C[6a])(O){1|C<3>,1|C<4>,1|N<3>,1|O<2>,2|H<1>} +85T O2 O(C[6a]N[6a]2) +85T H2 H(C[5]C[5]2C) +85T H3 H(C[5]C[5]2O) +85T H4 H(OC[5]) +85T H5 H(C[5]C[5]O[5]C) +85T H7 H(CC[5]HO) +85T H8 H(CC[5]HO) +85T H13 H(C[5]N[6a]C[5]O[5]) +85T H14 H(C[6a]C[6a]N[6a]) +85T H15 H(C[6a]C[6a]2) +85T H16 H(NC[6a]H) +85T H17 H(NC[6a]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -85T PA O1A DOUBLE n 1.493 0.0122 1.493 0.0122 -85T PA O2A SINGLE n 1.493 0.0122 1.493 0.0122 -85T PA "O5'" SINGLE n 1.604 0.0133 1.604 0.0133 -85T PA O3A SINGLE n 1.604 0.0133 1.604 0.0133 -85T O3B PB SINGLE n 1.601 0.0114 1.601 0.0114 -85T O3B PG SINGLE n 1.614 0.0178 1.614 0.0178 -85T O2B PB DOUBLE n 1.493 0.0157 1.493 0.0157 -85T N01 C02 TRIPLE n 1.149 0.0200 1.149 0.0200 -85T C02 "C2'" SINGLE n 1.464 0.0100 1.464 0.0100 -85T "C2'" "C3'" SINGLE n 1.529 0.0162 1.529 0.0162 -85T "C2'" "C1'" SINGLE n 1.534 0.0116 1.534 0.0116 -85T "C3'" "O3'" SINGLE n 1.419 0.0112 1.419 0.0112 -85T "C3'" "C4'" SINGLE n 1.527 0.0120 1.527 0.0120 -85T "C4'" "C5'" SINGLE n 1.509 0.0100 1.509 0.0100 -85T "C5'" "O5'" SINGLE n 1.450 0.0166 1.450 0.0166 -85T O3A PB SINGLE n 1.601 0.0114 1.601 0.0114 -85T PB O1B SINGLE n 1.493 0.0157 1.493 0.0157 -85T PG O1G DOUBLE n 1.509 0.0200 1.509 0.0200 -85T PG O2G SINGLE n 1.509 0.0200 1.509 0.0200 -85T PG O3G SINGLE n 1.509 0.0200 1.509 0.0200 -85T "O4'" "C1'" SINGLE n 1.416 0.0117 1.416 0.0117 -85T "C1'" N1 SINGLE n 1.477 0.0127 1.477 0.0127 -85T N1 C6 SINGLE y 1.364 0.0100 1.364 0.0100 -85T N1 C2 SINGLE y 1.395 0.0100 1.395 0.0100 -85T C6 C5 DOUBLE y 1.342 0.0100 1.342 0.0100 -85T C5 C4 SINGLE y 1.422 0.0123 1.422 0.0123 -85T C4 N4 SINGLE n 1.325 0.0109 1.325 0.0109 -85T C4 N3 DOUBLE y 1.339 0.0110 1.339 0.0110 -85T N3 C2 SINGLE y 1.355 0.0119 1.355 0.0119 -85T C2 O2 DOUBLE n 1.241 0.0100 1.241 0.0100 -85T "C4'" "O4'" SINGLE n 1.446 0.0100 1.446 0.0100 -85T "C2'" H2 SINGLE n 1.089 0.0100 1.003 0.0200 -85T "C3'" H3 SINGLE n 1.089 0.0100 0.988 0.0200 -85T "O3'" H4 SINGLE n 0.970 0.0120 0.849 0.0200 -85T "C4'" H5 SINGLE n 1.089 0.0100 0.986 0.0200 -85T "C5'" H7 SINGLE n 1.089 0.0100 0.989 0.0200 -85T "C5'" H8 SINGLE n 1.089 0.0100 0.989 0.0200 -85T "C1'" H13 SINGLE n 1.089 0.0100 0.987 0.0200 -85T C6 H14 SINGLE n 1.082 0.0130 0.935 0.0143 -85T C5 H15 SINGLE n 1.082 0.0130 0.941 0.0174 -85T N4 H16 SINGLE n 1.016 0.0100 0.877 0.0200 -85T N4 H17 SINGLE n 1.016 0.0100 0.877 0.0200 +85T PA O1A DOUBLE n 1.485 0.0100 1.485 0.0100 +85T PA O2A SINGLE n 1.485 0.0100 1.485 0.0100 +85T PA "O5'" SINGLE n 1.598 0.0100 1.598 0.0100 +85T PA O3A SINGLE n 1.600 0.0185 1.600 0.0185 +85T O3B PB SINGLE n 1.601 0.0108 1.601 0.0108 +85T O3B PG SINGLE n 1.620 0.0143 1.620 0.0143 +85T O2B PB DOUBLE n 1.478 0.0100 1.478 0.0100 +85T N01 C02 TRIPLE n 1.137 0.0100 1.137 0.0100 +85T C02 "C2'" SINGLE n 1.465 0.0100 1.465 0.0100 +85T "C2'" "C3'" SINGLE n 1.529 0.0156 1.529 0.0156 +85T "C2'" "C1'" SINGLE n 1.536 0.0127 1.536 0.0127 +85T "C3'" "O3'" SINGLE n 1.420 0.0118 1.420 0.0118 +85T "C3'" "C4'" SINGLE n 1.527 0.0115 1.527 0.0115 +85T "C4'" "C5'" SINGLE n 1.508 0.0100 1.508 0.0100 +85T "C5'" "O5'" SINGLE n 1.445 0.0200 1.445 0.0200 +85T O3A PB SINGLE n 1.602 0.0126 1.602 0.0126 +85T PB O1B SINGLE n 1.478 0.0100 1.478 0.0100 +85T PG O1G DOUBLE n 1.516 0.0200 1.516 0.0200 +85T PG O2G SINGLE n 1.516 0.0200 1.516 0.0200 +85T PG O3G SINGLE n 1.516 0.0200 1.516 0.0200 +85T "O4'" "C1'" SINGLE n 1.421 0.0147 1.421 0.0147 +85T "C1'" N1 SINGLE n 1.476 0.0136 1.476 0.0136 +85T N1 C6 SINGLE y 1.371 0.0100 1.371 0.0100 +85T N1 C2 SINGLE y 1.396 0.0100 1.396 0.0100 +85T C6 C5 DOUBLE y 1.342 0.0100 1.342 0.0100 +85T C5 C4 SINGLE y 1.422 0.0101 1.422 0.0101 +85T C4 N4 SINGLE n 1.326 0.0110 1.326 0.0110 +85T C4 N3 DOUBLE y 1.341 0.0104 1.341 0.0104 +85T N3 C2 SINGLE y 1.355 0.0100 1.355 0.0100 +85T C2 O2 DOUBLE n 1.238 0.0116 1.238 0.0116 +85T "C4'" "O4'" SINGLE n 1.445 0.0100 1.445 0.0100 +85T "C2'" H2 SINGLE n 1.092 0.0100 0.986 0.0200 +85T "C3'" H3 SINGLE n 1.092 0.0100 0.989 0.0200 +85T "O3'" H4 SINGLE n 0.972 0.0180 0.839 0.0200 +85T "C4'" H5 SINGLE n 1.092 0.0100 0.990 0.0200 +85T "C5'" H7 SINGLE n 1.092 0.0100 0.991 0.0200 +85T "C5'" H8 SINGLE n 1.092 0.0100 0.991 0.0200 +85T "C1'" H13 SINGLE n 1.092 0.0100 0.990 0.0187 +85T C6 H14 SINGLE n 1.085 0.0150 0.938 0.0143 +85T C5 H15 SINGLE n 1.085 0.0150 0.942 0.0165 +85T N4 H16 SINGLE n 1.013 0.0120 0.875 0.0200 +85T N4 H17 SINGLE n 1.013 0.0120 0.875 0.0200 loop_ _chem_comp_angle.comp_id @@ -121,79 +168,79 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -85T O1A PA O2A 118.411 2.35 -85T O1A PA "O5'" 109.410 1.50 -85T O1A PA O3A 108.816 2.14 -85T O2A PA "O5'" 109.410 1.50 -85T O2A PA O3A 108.816 2.14 -85T "O5'" PA O3A 101.065 1.97 -85T PB O3B PG 132.584 3.00 -85T N01 C02 "C2'" 177.846 1.50 -85T C02 "C2'" "C3'" 111.690 2.21 -85T C02 "C2'" "C1'" 111.690 2.21 -85T C02 "C2'" H2 109.479 2.28 -85T "C3'" "C2'" "C1'" 101.632 1.50 -85T "C3'" "C2'" H2 109.928 1.86 -85T "C1'" "C2'" H2 110.655 1.96 -85T "C2'" "C3'" "O3'" 112.409 2.72 -85T "C2'" "C3'" "C4'" 102.504 1.50 -85T "C2'" "C3'" H3 109.928 1.86 -85T "O3'" "C3'" "C4'" 110.985 2.41 -85T "O3'" "C3'" H3 109.719 1.50 -85T "C4'" "C3'" H3 110.624 1.81 -85T "C3'" "O3'" H4 108.307 2.61 -85T "C3'" "C4'" "C5'" 114.866 1.63 -85T "C3'" "C4'" "O4'" 105.508 1.50 -85T "C3'" "C4'" H5 109.143 1.50 -85T "C5'" "C4'" "O4'" 109.615 1.50 -85T "C5'" "C4'" H5 108.268 1.50 -85T "O4'" "C4'" H5 108.698 1.50 -85T "C4'" "C5'" "O5'" 109.342 1.50 -85T "C4'" "C5'" H7 109.624 1.50 -85T "C4'" "C5'" H8 109.624 1.50 -85T "O5'" "C5'" H7 109.845 1.50 -85T "O5'" "C5'" H8 109.845 1.50 -85T H7 "C5'" H8 108.472 1.50 -85T PA "O5'" "C5'" 118.553 2.41 -85T PA O3A PB 132.542 3.00 -85T O3B PB O2B 108.678 2.29 -85T O3B PB O3A 100.890 2.10 -85T O3B PB O1B 108.678 2.29 -85T O2B PB O3A 108.678 2.29 -85T O2B PB O1B 119.630 1.50 -85T O3A PB O1B 108.678 2.29 -85T O3B PG O1G 105.965 2.38 -85T O3B PG O2G 105.965 2.38 -85T O3B PG O3G 105.965 2.38 -85T O1G PG O2G 112.716 1.50 -85T O1G PG O3G 112.716 1.50 -85T O2G PG O3G 112.716 1.50 -85T "C1'" "O4'" "C4'" 109.375 1.70 -85T "C2'" "C1'" "O4'" 106.006 1.50 -85T "C2'" "C1'" N1 113.566 1.96 -85T "C2'" "C1'" H13 109.268 1.58 -85T "O4'" "C1'" N1 108.092 1.50 -85T "O4'" "C1'" H13 109.395 1.50 -85T N1 "C1'" H13 108.901 1.50 -85T "C1'" N1 C6 121.161 1.50 -85T "C1'" N1 C2 118.329 1.51 -85T C6 N1 C2 120.510 1.50 -85T N1 C6 C5 121.215 1.50 -85T N1 C6 H14 118.510 1.50 -85T C5 C6 H14 120.275 1.75 -85T C6 C5 C4 117.808 1.50 -85T C6 C5 H15 120.848 1.50 -85T C4 C5 H15 121.350 1.50 -85T C5 C4 N4 120.876 1.50 -85T C5 C4 N3 121.269 1.50 -85T N4 C4 N3 117.855 1.50 -85T C4 N4 H16 119.818 1.59 -85T C4 N4 H17 119.818 1.59 -85T H16 N4 H17 120.363 1.85 -85T C4 N3 C2 120.266 1.50 -85T N1 C2 N3 118.920 1.50 -85T N1 C2 O2 118.716 1.50 -85T N3 C2 O2 122.370 1.50 +85T O1A PA O2A 118.805 3.00 +85T O1A PA "O5'" 109.340 2.31 +85T O1A PA O3A 109.053 3.00 +85T O2A PA "O5'" 109.340 2.31 +85T O2A PA O3A 109.053 3.00 +85T "O5'" PA O3A 100.137 3.00 +85T PB O3B PG 132.613 3.00 +85T N01 C02 "C2'" 180.000 3.00 +85T C02 "C2'" "C3'" 111.853 3.00 +85T C02 "C2'" "C1'" 111.454 3.00 +85T C02 "C2'" H2 108.895 1.50 +85T "C3'" "C2'" "C1'" 101.538 1.50 +85T "C3'" "C2'" H2 110.033 2.80 +85T "C1'" "C2'" H2 110.725 2.81 +85T "C2'" "C3'" "O3'" 112.010 3.00 +85T "C2'" "C3'" "C4'" 102.570 1.50 +85T "C2'" "C3'" H3 110.033 2.80 +85T "O3'" "C3'" "C4'" 110.821 3.00 +85T "O3'" "C3'" H3 109.900 1.50 +85T "C4'" "C3'" H3 110.726 2.46 +85T "C3'" "O3'" H4 108.493 3.00 +85T "C3'" "C4'" "C5'" 114.817 2.32 +85T "C3'" "C4'" "O4'" 105.543 1.50 +85T "C3'" "C4'" H5 109.150 1.50 +85T "C5'" "C4'" "O4'" 110.351 1.93 +85T "C5'" "C4'" H5 108.351 1.59 +85T "O4'" "C4'" H5 108.778 1.50 +85T "C4'" "C5'" "O5'" 109.454 1.61 +85T "C4'" "C5'" H7 109.589 1.50 +85T "C4'" "C5'" H8 109.589 1.50 +85T "O5'" "C5'" H7 109.882 1.50 +85T "O5'" "C5'" H8 109.882 1.50 +85T H7 "C5'" H8 108.471 1.50 +85T PA "O5'" "C5'" 116.362 1.50 +85T PA O3A PB 133.108 3.00 +85T O3B PB O2B 108.634 3.00 +85T O3B PB O3A 100.990 3.00 +85T O3B PB O1B 108.634 3.00 +85T O2B PB O3A 108.634 3.00 +85T O2B PB O1B 119.776 1.50 +85T O3A PB O1B 108.634 3.00 +85T O3B PG O1G 106.004 3.00 +85T O3B PG O2G 106.004 3.00 +85T O3B PG O3G 106.004 3.00 +85T O1G PG O2G 112.609 3.00 +85T O1G PG O3G 112.609 3.00 +85T O2G PG O3G 112.609 3.00 +85T "C1'" "O4'" "C4'" 109.626 2.34 +85T "C2'" "C1'" "O4'" 105.947 2.06 +85T "C2'" "C1'" N1 113.922 3.00 +85T "C2'" "C1'" H13 109.335 1.59 +85T "O4'" "C1'" N1 107.961 1.50 +85T "O4'" "C1'" H13 109.355 1.50 +85T N1 "C1'" H13 108.885 2.34 +85T "C1'" N1 C6 121.067 1.93 +85T "C1'" N1 C2 118.324 2.11 +85T C6 N1 C2 120.608 1.50 +85T N1 C6 C5 121.118 1.50 +85T N1 C6 H14 118.411 1.84 +85T C5 C6 H14 120.471 3.00 +85T C6 C5 C4 117.770 1.50 +85T C6 C5 H15 121.009 1.50 +85T C4 C5 H15 121.221 1.50 +85T C5 C4 N4 120.770 1.50 +85T C5 C4 N3 121.314 1.50 +85T N4 C4 N3 117.915 1.50 +85T C4 N4 H16 119.693 3.00 +85T C4 N4 H17 119.693 3.00 +85T H16 N4 H17 120.613 3.00 +85T C4 N3 C2 120.397 1.50 +85T N1 C2 N3 118.792 1.50 +85T N1 C2 O2 118.915 2.14 +85T N3 C2 O2 122.293 1.50 loop_ _chem_comp_tor.comp_id @@ -205,27 +252,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -85T sp3_sp3_27 "C5'" "O5'" PA O1A 60.000 10.0 3 -85T sp3_sp3_30 PB O3A PA O1A 60.000 10.0 3 -85T sp3_sp3_49 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 -85T sp3_sp3_20 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 -85T sp3_sp3_58 "C4'" "C5'" "O5'" PA 180.000 10.0 3 -85T sp3_sp3_62 PA O3A PB O3B -60.000 10.0 3 -85T sp3_sp3_22 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 -85T sp2_sp3_1 C6 N1 "C1'" "C2'" 150.000 10.0 6 -85T const_sp2_sp2_2 C5 C6 N1 "C1'" 180.000 5.0 2 -85T const_20 O2 C2 N1 "C1'" 0.000 10.0 2 -85T const_sp2_sp2_5 C4 C5 C6 N1 0.000 5.0 2 -85T const_11 N4 C4 C5 C6 180.000 10.0 2 -85T sp2_sp2_1 C5 C4 N4 H16 180.000 5.0 2 -85T const_14 N4 C4 N3 C2 180.000 10.0 2 -85T const_16 O2 C2 N3 C4 180.000 10.0 2 -85T sp3_sp3_33 PG O3B PB O2B 60.000 10.0 3 -85T sp3_sp3_36 PB O3B PG O1G 60.000 10.0 3 -85T sp3_sp3_38 "O4'" "C1'" "C2'" C02 -60.000 10.0 3 -85T sp3_sp3_5 C02 "C2'" "C3'" "O3'" 60.000 10.0 3 -85T sp3_sp3_14 "O3'" "C3'" "C4'" "C5'" -60.000 10.0 3 -85T sp3_sp3_46 "C2'" "C3'" "O3'" H4 180.000 10.0 3 +85T sp3_sp3_1 "C5'" "O5'" PA O1A 60.000 10.0 3 +85T sp3_sp3_2 PB O3A PA O1A 60.000 10.0 3 +85T sp3_sp3_3 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +85T sp3_sp3_4 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 +85T sp3_sp3_5 "C4'" "C5'" "O5'" PA 180.000 10.0 3 +85T sp3_sp3_6 PA O3A PB O3B -60.000 10.0 3 +85T sp3_sp3_7 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +85T sp2_sp3_1 C6 N1 "C1'" "C2'" 150.000 20.0 6 +85T const_0 C5 C6 N1 "C1'" 180.000 0.0 1 +85T const_1 O2 C2 N1 "C1'" 0.000 0.0 1 +85T const_2 C4 C5 C6 N1 0.000 0.0 1 +85T const_3 N4 C4 C5 C6 180.000 0.0 1 +85T sp2_sp2_1 C5 C4 N4 H16 180.000 5.0 2 +85T const_4 N4 C4 N3 C2 180.000 0.0 1 +85T const_5 O2 C2 N3 C4 180.000 0.0 1 +85T sp3_sp3_8 PG O3B PB O2B 60.000 10.0 3 +85T sp3_sp3_9 PB O3B PG O1G 60.000 10.0 3 +85T sp3_sp3_10 "O4'" "C1'" "C2'" C02 -60.000 10.0 3 +85T sp3_sp3_11 C02 "C2'" "C3'" "O3'" 60.000 10.0 3 +85T sp3_sp3_12 "O3'" "C3'" "C4'" "C5'" -60.000 10.0 3 +85T sp3_sp3_13 "C2'" "C3'" "O3'" H4 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -235,13 +282,13 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -85T chir_1 PA O3A "O5'" O2A both -85T chir_2 "C2'" "C1'" "C3'" C02 positive +85T chir_1 PA O3A "O5'" O2A both +85T chir_2 "C2'" "C1'" "C3'" C02 positive 85T chir_3 "C3'" "O3'" "C4'" "C2'" positive 85T chir_4 "C4'" "O4'" "C3'" "C5'" negative -85T chir_5 PB O3A O3B O1B both -85T chir_6 PG O3B O2G O3G both -85T chir_7 "C1'" "O4'" N1 "C2'" negative +85T chir_5 PB O3A O3B O1B both +85T chir_6 "C1'" "O4'" N1 "C2'" negative +85T chir_7 PG O3B O2G O3G both loop_ _chem_comp_plane_atom.comp_id @@ -249,20 +296,37 @@ _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd 85T plan-1 "C1'" 0.020 -85T plan-1 C2 0.020 -85T plan-1 C4 0.020 -85T plan-1 C5 0.020 -85T plan-1 C6 0.020 -85T plan-1 H14 0.020 -85T plan-1 H15 0.020 -85T plan-1 N1 0.020 -85T plan-1 N3 0.020 -85T plan-1 N4 0.020 -85T plan-1 O2 0.020 -85T plan-2 C4 0.020 -85T plan-2 H16 0.020 -85T plan-2 H17 0.020 -85T plan-2 N4 0.020 +85T plan-1 C2 0.020 +85T plan-1 C4 0.020 +85T plan-1 C5 0.020 +85T plan-1 C6 0.020 +85T plan-1 H14 0.020 +85T plan-1 H15 0.020 +85T plan-1 N1 0.020 +85T plan-1 N3 0.020 +85T plan-1 N4 0.020 +85T plan-1 O2 0.020 +85T plan-2 C4 0.020 +85T plan-2 H16 0.020 +85T plan-2 H17 0.020 +85T plan-2 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +85T ring-1 C2' NO +85T ring-1 C3' NO +85T ring-1 C4' NO +85T ring-1 O4' NO +85T ring-1 C1' NO +85T ring-2 N1 YES +85T ring-2 C6 YES +85T ring-2 C5 YES +85T ring-2 C4 YES +85T ring-2 N3 YES +85T ring-2 C2 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -270,20 +334,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -85T SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)C(C#N)C1O -85T InChI InChI 1.03 InChI=1S/C10H15N4O13P3/c11-3-5-8(15)6(25-9(5)14-2-1-7(12)13-10(14)16)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,5-6,8-9,15H,4H2,(H,20,21)(H,22,23)(H2,12,13,16)(H2,17,18,19)/t5-,6+,8-,9+/m0/s1 -85T InChIKey InChI 1.03 DZFZBFCEJVKCLY-JWIUVKOKSA-N -85T SMILES_CANONICAL CACTVS 3.385 NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@@H]2C#N -85T SMILES CACTVS 3.385 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2C#N -85T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H](C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)C#N -85T SMILES "OpenEye OEToolkits" 2.0.7 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)C#N +85T SMILES ACDLabs 12.01 "O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=O)C(C#N)C1O" +85T InChI InChI 1.03 "InChI=1S/C10H15N4O13P3/c11-3-5-8(15)6(25-9(5)14-2-1-7(12)13-10(14)16)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,5-6,8-9,15H,4H2,(H,20,21)(H,22,23)(H2,12,13,16)(H2,17,18,19)/t5-,6+,8-,9+/m0/s1" +85T InChIKey InChI 1.03 DZFZBFCEJVKCLY-JWIUVKOKSA-N +85T SMILES_CANONICAL CACTVS 3.385 "NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@@H]2C#N" +85T SMILES CACTVS 3.385 "NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2C#N" +85T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H](C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)C#N" +85T SMILES "OpenEye OEToolkits" 2.0.7 "C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -85T acedrg 243 "dictionary generator" -85T acedrg_database 11 "data source" -85T rdkit 2017.03.2 "Chemoinformatics tool" -85T refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +85T acedrg 326 "dictionary generator" +85T acedrg_database 12 "data source" +85T rdkit 2023.03.3 "Chemoinformatics tool" +85T servalcat 0.4.120 'optimization tool' diff --git a/8/86D.cif b/8/86D.cif index 132bd52e8..d75dc7cd1 100644 --- a/8/86D.cif +++ b/8/86D.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,107 +7,152 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -86D 86D 3-({(1S)-7-[(difluoromethyl)sulfonyl]-2,2-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl}oxy)-5-fluorobenzonitrile NON-POLYMER 38 28 . -# +86D 86D "3-({(1S)-7-[(difluoromethyl)sulfonyl]-2,2-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl}oxy)-5-fluorobenzonitrile" NON-POLYMER 38 28 . + data_comp_86D -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -86D N1 N NSP 0 18.995 2.074 -8.625 -86D C17 C CSP 0 19.351 1.297 -9.393 -86D C6 C CR6 0 19.795 0.287 -10.319 -86D C7 C CR16 0 21.160 0.112 -10.557 -86D C8 C CR6 0 21.594 -0.868 -11.445 -86D C9 C CR16 0 20.673 -1.665 -12.110 -86D C10 C CR6 0 19.330 -1.473 -11.862 -86D F1 F F 0 18.430 -2.260 -12.512 -86D C5 C CR16 0 18.879 -0.525 -10.991 -86D O1 O O2 0 22.939 -1.100 -11.736 -86D C1 C CR6 0 23.996 -0.964 -10.833 -86D C14 C CR56 0 25.194 -0.434 -11.307 -86D C15 C CH2 0 25.508 0.032 -12.701 -86D C11 C CT 0 27.038 0.105 -12.708 -86D F5 F F 0 27.486 1.104 -13.484 -86D F2 F F 0 27.585 -1.028 -13.169 -86D C13 C CR56 0 26.295 -0.277 -10.465 -86D C12 C CH1 0 27.444 0.320 -11.242 -86D O4 O OH1 0 27.657 1.695 -10.918 -86D C4 C CR6 0 26.212 -0.655 -9.113 -86D C3 C CR16 0 25.003 -1.183 -8.651 -86D C2 C CR16 0 23.910 -1.343 -9.503 -86D S1 S S3 0 27.547 -0.482 -7.961 -86D O2 O O 0 28.798 -0.549 -8.659 -86D O3 O O 0 27.337 -1.403 -6.882 -86D C16 C CH1 0 27.362 1.142 -7.323 -86D F3 F F 0 26.172 1.286 -6.751 -86D F4 F F 0 27.445 2.042 -8.295 -86D H1 H H 0 21.786 0.651 -10.110 -86D H2 H H 0 20.960 -2.325 -12.715 -86D H3 H H 0 17.953 -0.420 -10.844 -86D H4 H H 0 25.182 -0.607 -13.372 -86D H5 H H 0 25.110 0.911 -12.881 -86D H6 H H 0 28.278 -0.185 -11.069 -86D H7 H H 0 26.934 2.130 -10.983 -86D H8 H H 0 24.926 -1.438 -7.756 -86D H9 H H 0 23.103 -1.704 -9.168 -86D H12 H H 0 28.060 1.310 -6.666 +86D N1 N1 N NSP 0 5.420 3.114 -0.774 +86D C17 C1 C CSP 0 5.042 2.183 -0.230 +86D C6 C2 C CR6 0 4.564 1.009 0.456 +86D C7 C3 C CR16 0 3.237 0.616 0.320 +86D C8 C4 C CR6 0 2.769 -0.522 0.963 +86D C9 C5 C CR16 0 3.625 -1.254 1.770 +86D C10 C6 C CR6 0 4.929 -0.846 1.897 +86D F1 F1 F F 0 5.763 -1.576 2.685 +86D C5 C7 C CR16 0 5.417 0.264 1.260 +86D O1 O1 O O 0 1.462 -1.032 0.924 +86D C1 C8 C CR6 0 0.290 -0.303 0.636 +86D C14 C9 C CR56 0 -0.763 -1.035 0.091 +86D C15 C10 C CH2 0 -0.760 -2.470 -0.369 +86D C11 C11 C CT 0 -1.915 -2.501 -1.371 +86D F5 F2 F F 0 -2.520 -3.714 -1.441 +86D F2 F3 F F 0 -1.519 -2.181 -2.628 +86D C13 C12 C CR56 0 -1.983 -0.424 -0.206 +86D C12 C13 C CH1 0 -2.895 -1.436 -0.860 +86D O4 O2 O OH1 0 -3.859 -1.951 0.068 +86D C4 C14 C CR6 0 -2.202 0.923 0.129 +86D C3 C15 C CR16 0 -1.154 1.622 0.733 +86D C2 C16 C CR16 0 0.053 1.009 1.015 +86D S1 S1 S S3 0 -3.724 1.781 -0.189 +86D O2 O3 O O 0 -3.707 3.048 0.484 +86D O3 O4 O O 0 -4.827 0.901 0.067 +86D C16 C17 C CH1 0 -3.678 2.146 -1.910 +86D F3 F4 F F 0 -4.740 2.856 -2.267 +86D F4 F5 F F 0 -2.606 2.871 -2.206 +86D H1 H1 H H 0 2.660 1.115 -0.234 +86D H2 H2 H H 0 3.319 -2.019 2.218 +86D H3 H3 H H 0 6.319 0.515 1.370 +86D H4 H4 H H 0 -0.920 -3.085 0.378 +86D H5 H5 H H 0 0.091 -2.704 -0.799 +86D H6 H6 H H 0 -3.372 -1.019 -1.637 +86D H7 H7 H H 0 -4.382 -1.332 0.295 +86D H8 H8 H H 0 -1.273 2.527 0.964 +86D H9 H9 H H 0 0.744 1.508 1.419 +86D H12 H12 H H 0 -3.657 1.314 -2.414 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +86D N1 N(CC[6a]) +86D C17 C(C[6a]C[6a]2)(N) +86D C6 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|F<1>,1|O<2>} +86D C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +86D C8 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<2>,1|C<3>,1|F<1>} +86D C9 C[6a](C[6a]C[6a]F)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +86D C10 C[6a](C[6a]C[6a]H)2(F){1|C<2>,1|C<3>,1|O<2>} +86D F1 F(C[6a]C[6a]2) +86D C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<3>,2|H<1>} +86D O1 O(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2) +86D C1 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(OC[6a]){1|C<3>,2|C<4>,3|H<1>} +86D C14 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]O)(C[5]C[5]HH){1|C<3>,1|O<2>,1|S<4>,2|F<1>,2|H<1>} +86D C15 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]FF)(H)2{1|H<1>,2|C<3>,2|O<2>} +86D C11 C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(F)2{2|C<3>} +86D F5 F(C[5]C[5]2F) +86D F2 F(C[5]C[5]2F) +86D C13 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]S)(C[5]C[5]HO){1|C<3>,1|O<2>,2|F<1>,3|H<1>} +86D C12 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]FF)(OH)(H){1|S<4>,2|C<3>,2|H<1>} +86D O4 O(C[5]C[5,6a]C[5]H)(H) +86D C4 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(SCOO){1|C<3>,1|O<2>,2|C<4>,2|H<1>} +86D C3 C[6a](C[6a]C[5,6a]S)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|O<2>} +86D C2 C[6a](C[6a]C[5,6a]O)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|S<4>} +86D S1 S(C[6a]C[5,6a]C[6a])(CFFH)(O)2 +86D O2 O(SC[6a]CO) +86D O3 O(SC[6a]CO) +86D C16 C(SC[6a]OO)(F)2(H) +86D F3 F(CFHS) +86D F4 F(CFHS) +86D H1 H(C[6a]C[6a]2) +86D H2 H(C[6a]C[6a]2) +86D H3 H(C[6a]C[6a]2) +86D H4 H(C[5]C[5,6a]C[5]H) +86D H5 H(C[5]C[5,6a]C[5]H) +86D H6 H(C[5]C[5,6a]C[5]O) +86D H7 H(OC[5]) +86D H8 H(C[6a]C[6a]2) +86D H9 H(C[6a]C[6a]2) +86D H12 H(CFFS) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -86D N1 C17 TRIPLE n 1.149 0.0200 1.149 0.0200 -86D C17 C6 SINGLE n 1.441 0.0104 1.441 0.0104 -86D C6 C7 DOUBLE y 1.393 0.0100 1.393 0.0100 -86D C6 C5 SINGLE y 1.389 0.0159 1.389 0.0159 -86D C7 C8 SINGLE y 1.385 0.0100 1.385 0.0100 -86D C8 C9 DOUBLE y 1.383 0.0100 1.383 0.0100 -86D C8 O1 SINGLE n 1.391 0.0114 1.391 0.0114 -86D C9 C10 SINGLE y 1.375 0.0100 1.375 0.0100 -86D C10 F1 SINGLE n 1.361 0.0100 1.361 0.0100 -86D C10 C5 DOUBLE y 1.361 0.0108 1.361 0.0108 -86D O1 C1 SINGLE n 1.391 0.0127 1.391 0.0127 -86D C1 C14 DOUBLE y 1.389 0.0134 1.389 0.0134 -86D C1 C2 SINGLE y 1.382 0.0100 1.382 0.0100 -86D C14 C15 SINGLE n 1.505 0.0100 1.505 0.0100 -86D C14 C13 SINGLE y 1.389 0.0100 1.389 0.0100 -86D C15 C11 SINGLE n 1.535 0.0130 1.535 0.0130 -86D C11 F5 SINGLE n 1.340 0.0172 1.340 0.0172 -86D C11 F2 SINGLE n 1.340 0.0172 1.340 0.0172 -86D C11 C12 SINGLE n 1.534 0.0100 1.534 0.0100 -86D C13 C12 SINGLE n 1.506 0.0100 1.506 0.0100 -86D C13 C4 DOUBLE y 1.394 0.0114 1.394 0.0114 -86D C12 O4 SINGLE n 1.420 0.0200 1.420 0.0200 -86D C4 C3 SINGLE y 1.391 0.0103 1.391 0.0103 -86D C4 S1 SINGLE n 1.766 0.0100 1.766 0.0100 -86D C3 C2 DOUBLE y 1.392 0.0105 1.392 0.0105 -86D S1 O2 DOUBLE n 1.434 0.0100 1.434 0.0100 -86D S1 O3 DOUBLE n 1.434 0.0100 1.434 0.0100 -86D S1 C16 SINGLE n 1.755 0.0185 1.755 0.0185 -86D C16 F3 SINGLE n 1.328 0.0139 1.328 0.0139 -86D C16 F4 SINGLE n 1.328 0.0139 1.328 0.0139 -86D C7 H1 SINGLE n 1.082 0.0130 0.940 0.0117 -86D C9 H2 SINGLE n 1.082 0.0130 0.940 0.0106 -86D C5 H3 SINGLE n 1.082 0.0130 0.944 0.0200 -86D C15 H4 SINGLE n 1.089 0.0100 0.982 0.0165 -86D C15 H5 SINGLE n 1.089 0.0100 0.982 0.0165 -86D C12 H6 SINGLE n 1.089 0.0100 0.993 0.0169 -86D O4 H7 SINGLE n 0.970 0.0120 0.844 0.0200 -86D C3 H8 SINGLE n 1.082 0.0130 0.934 0.0100 -86D C2 H9 SINGLE n 1.082 0.0130 0.946 0.0163 -86D C16 H12 SINGLE n 1.089 0.0100 0.973 0.0148 +86D N1 C17 TRIPLE n 1.143 0.0104 1.143 0.0104 +86D C17 C6 SINGLE n 1.441 0.0105 1.441 0.0105 +86D C6 C7 DOUBLE y 1.391 0.0115 1.391 0.0115 +86D C6 C5 SINGLE y 1.390 0.0100 1.390 0.0100 +86D C7 C8 SINGLE y 1.384 0.0100 1.384 0.0100 +86D C8 C9 DOUBLE y 1.384 0.0100 1.384 0.0100 +86D C8 O1 SINGLE n 1.395 0.0100 1.395 0.0100 +86D C9 C10 SINGLE y 1.372 0.0100 1.372 0.0100 +86D C10 F1 SINGLE n 1.360 0.0122 1.360 0.0122 +86D C10 C5 DOUBLE y 1.372 0.0142 1.372 0.0142 +86D O1 C1 SINGLE n 1.392 0.0157 1.392 0.0157 +86D C1 C14 DOUBLE y 1.396 0.0145 1.396 0.0145 +86D C1 C2 SINGLE y 1.384 0.0100 1.384 0.0100 +86D C14 C15 SINGLE n 1.508 0.0100 1.508 0.0100 +86D C14 C13 SINGLE y 1.394 0.0150 1.394 0.0150 +86D C15 C11 SINGLE n 1.533 0.0163 1.533 0.0163 +86D C11 F5 SINGLE n 1.354 0.0200 1.354 0.0200 +86D C11 F2 SINGLE n 1.354 0.0200 1.354 0.0200 +86D C11 C12 SINGLE n 1.534 0.0100 1.534 0.0100 +86D C13 C12 SINGLE n 1.508 0.0100 1.508 0.0100 +86D C13 C4 DOUBLE y 1.400 0.0105 1.400 0.0105 +86D C12 O4 SINGLE n 1.433 0.0100 1.433 0.0100 +86D C4 C3 SINGLE y 1.393 0.0114 1.393 0.0114 +86D C4 S1 SINGLE n 1.769 0.0108 1.769 0.0108 +86D C3 C2 DOUBLE y 1.383 0.0100 1.383 0.0100 +86D S1 O2 DOUBLE n 1.434 0.0100 1.434 0.0100 +86D S1 O3 DOUBLE n 1.434 0.0100 1.434 0.0100 +86D S1 C16 SINGLE n 1.759 0.0200 1.759 0.0200 +86D C16 F3 SINGLE n 1.328 0.0195 1.328 0.0195 +86D C16 F4 SINGLE n 1.328 0.0195 1.328 0.0195 +86D C7 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +86D C9 H2 SINGLE n 1.085 0.0150 0.938 0.0100 +86D C5 H3 SINGLE n 1.085 0.0150 0.942 0.0200 +86D C15 H4 SINGLE n 1.092 0.0100 0.981 0.0200 +86D C15 H5 SINGLE n 1.092 0.0100 0.981 0.0200 +86D C12 H6 SINGLE n 1.092 0.0100 1.003 0.0170 +86D O4 H7 SINGLE n 0.972 0.0180 0.841 0.0200 +86D C3 H8 SINGLE n 1.085 0.0150 0.943 0.0169 +86D C2 H9 SINGLE n 1.085 0.0150 0.944 0.0136 +86D C16 H12 SINGLE n 1.092 0.0100 0.973 0.0153 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -116,75 +160,76 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -86D N1 C17 C6 177.968 1.50 -86D C17 C6 C7 119.814 1.50 -86D C17 C6 C5 120.896 1.56 -86D C7 C6 C5 119.290 1.50 -86D C6 C7 C8 120.056 1.50 -86D C6 C7 H1 120.101 1.50 -86D C8 C7 H1 119.842 1.50 -86D C7 C8 C9 120.146 1.50 -86D C7 C8 O1 119.927 3.00 -86D C9 C8 O1 119.927 3.00 -86D C8 C9 C10 118.169 1.50 -86D C8 C9 H2 120.823 1.50 -86D C10 C9 H2 121.007 1.50 -86D C9 C10 F1 118.475 1.50 -86D C9 C10 C5 122.316 1.50 -86D F1 C10 C5 119.208 1.50 -86D C6 C5 C10 120.022 1.50 -86D C6 C5 H3 120.154 1.50 -86D C10 C5 H3 119.824 1.50 -86D C8 O1 C1 118.460 2.55 -86D O1 C1 C14 119.488 3.00 -86D O1 C1 C2 121.154 2.15 -86D C14 C1 C2 119.358 1.50 -86D C1 C14 C15 128.623 1.99 -86D C1 C14 C13 120.669 1.50 -86D C15 C14 C13 110.708 1.50 -86D C14 C15 C11 103.542 1.50 -86D C14 C15 H4 111.158 1.50 -86D C14 C15 H5 111.158 1.50 -86D C11 C15 H4 111.107 1.50 -86D C11 C15 H5 111.107 1.50 -86D H4 C15 H5 108.769 1.50 -86D C15 C11 F5 111.272 2.12 -86D C15 C11 F2 111.272 2.12 -86D C15 C11 C12 104.443 2.26 -86D F5 C11 F2 106.983 1.50 -86D F5 C11 C12 109.442 2.45 -86D F2 C11 C12 109.442 2.45 -86D C14 C13 C12 110.086 1.50 -86D C14 C13 C4 120.731 1.50 -86D C12 C13 C4 129.184 2.17 -86D C11 C12 C13 102.374 1.50 -86D C11 C12 O4 112.324 1.94 -86D C11 C12 H6 109.581 1.50 -86D C13 C12 O4 112.022 1.57 -86D C13 C12 H6 110.528 1.69 -86D O4 C12 H6 109.436 1.50 -86D C12 O4 H7 109.349 2.27 -86D C13 C4 C3 118.391 1.50 -86D C13 C4 S1 121.701 2.15 -86D C3 C4 S1 119.908 1.50 -86D C4 C3 C2 120.476 1.50 -86D C4 C3 H8 119.552 1.50 -86D C2 C3 H8 119.972 1.50 -86D C1 C2 C3 120.376 1.50 -86D C1 C2 H9 119.704 1.50 -86D C3 C2 H9 119.920 1.50 -86D C4 S1 O2 108.278 1.50 -86D C4 S1 O3 108.278 1.50 -86D C4 S1 C16 104.543 1.50 -86D O2 S1 O3 118.604 1.50 -86D O2 S1 C16 108.252 1.50 -86D O3 S1 C16 108.252 1.50 -86D S1 C16 F3 110.722 1.50 -86D S1 C16 F4 110.722 1.50 -86D S1 C16 H12 109.398 1.50 -86D F3 C16 F4 107.429 1.50 -86D F3 C16 H12 109.569 1.50 -86D F4 C16 H12 109.569 1.50 +86D N1 C17 C6 180.000 3.00 +86D C17 C6 C7 120.013 1.50 +86D C17 C6 C5 120.549 1.50 +86D C7 C6 C5 119.438 1.50 +86D C6 C7 C8 120.035 1.50 +86D C6 C7 H1 120.028 1.50 +86D C8 C7 H1 119.936 1.50 +86D C7 C8 C9 120.270 1.50 +86D C7 C8 O1 119.865 3.00 +86D C9 C8 O1 119.865 3.00 +86D C8 C9 C10 118.495 1.50 +86D C8 C9 H2 120.731 1.50 +86D C10 C9 H2 120.774 1.50 +86D C9 C10 F1 118.467 1.50 +86D C9 C10 C5 122.474 1.50 +86D F1 C10 C5 119.060 1.50 +86D C6 C5 C10 119.288 1.50 +86D C6 C5 H3 120.693 1.50 +86D C10 C5 H3 120.019 1.50 +86D C8 O1 C1 118.668 1.81 +86D O1 C1 C14 118.090 3.00 +86D O1 C1 C2 122.775 1.50 +86D C14 C1 C2 119.135 1.50 +86D C1 C14 C15 128.694 3.00 +86D C1 C14 C13 120.690 1.50 +86D C15 C14 C13 110.621 1.50 +86D C14 C15 C11 103.395 2.01 +86D C14 C15 H4 111.091 1.50 +86D C14 C15 H5 111.091 1.50 +86D C11 C15 H4 111.122 1.50 +86D C11 C15 H5 111.122 1.50 +86D H4 C15 H5 108.848 1.50 +86D C15 C11 F5 111.332 3.00 +86D C15 C11 F2 111.332 3.00 +86D C15 C11 C12 104.595 3.00 +86D F5 C11 F2 106.755 2.44 +86D F5 C11 C12 108.996 3.00 +86D F2 C11 C12 108.996 3.00 +86D C14 C13 C12 109.818 1.50 +86D C14 C13 C4 120.779 1.50 +86D C12 C13 C4 129.403 3.00 +86D C11 C12 C13 102.470 1.50 +86D C11 C12 O4 112.932 2.06 +86D C11 C12 H6 109.650 2.07 +86D C13 C12 O4 111.790 3.00 +86D C13 C12 H6 110.300 2.24 +86D O4 C12 H6 109.465 1.50 +86D C12 O4 H7 108.932 3.00 +86D C13 C4 C3 118.480 1.50 +86D C13 C4 S1 122.295 2.83 +86D C3 C4 S1 119.225 1.50 +86D C4 C3 C2 120.499 1.50 +86D C4 C3 H8 119.616 1.50 +86D C2 C3 H8 119.876 1.50 +86D C1 C2 C3 120.424 1.50 +86D C1 C2 H9 119.554 1.50 +86D C3 C2 H9 120.022 1.50 +86D C4 S1 O2 108.317 1.50 +86D C4 S1 O3 108.317 1.50 +86D C4 S1 C16 104.507 1.50 +86D O2 S1 O3 118.586 1.50 +86D O2 S1 C16 107.578 3.00 +86D O3 S1 C16 107.578 3.00 +86D S1 C16 F3 110.748 1.65 +86D S1 C16 F4 110.748 1.65 +86D S1 C16 H12 109.359 1.50 +86D F3 C16 F4 107.353 3.00 +86D F3 C16 H12 109.695 1.50 +86D F4 C16 H12 109.695 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -195,28 +240,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -86D const_24 O1 C1 C14 C15 0.000 10.0 2 -86D const_47 O1 C1 C2 C3 180.000 10.0 2 -86D sp2_sp3_4 C1 C14 C15 C11 180.000 10.0 6 -86D const_26 C12 C13 C14 C1 180.000 10.0 2 -86D sp3_sp3_4 F5 C11 C15 C14 180.000 10.0 3 -86D sp3_sp3_17 F5 C11 C12 O4 -60.000 10.0 3 -86D sp2_sp3_8 C14 C13 C12 O4 120.000 10.0 6 -86D const_30 C14 C13 C4 S1 180.000 10.0 2 -86D sp3_sp3_19 C11 C12 O4 H7 180.000 10.0 3 -86D const_34 C2 C3 C4 S1 180.000 10.0 2 -86D sp2_sp3_13 C13 C4 S1 O2 150.000 10.0 6 -86D other_tor_1 N1 C17 C6 C7 90.000 10.0 1 -86D const_37 C1 C2 C3 C4 0.000 10.0 2 -86D sp3_sp3_26 F3 C16 S1 O2 180.000 10.0 3 -86D const_sp2_sp2_3 C17 C6 C7 C8 180.000 5.0 2 -86D const_42 C10 C5 C6 C17 180.000 10.0 2 -86D const_sp2_sp2_6 C6 C7 C8 O1 180.000 5.0 2 -86D const_11 O1 C8 C9 C10 180.000 10.0 2 -86D sp2_sp2_1 C7 C8 O1 C1 180.000 5.0 2 -86D const_15 F1 C10 C9 C8 180.000 10.0 2 -86D const_19 F1 C10 C5 C6 180.000 10.0 2 -86D sp2_sp2_3 C14 C1 O1 C8 180.000 5.0 2 +86D const_0 O1 C1 C14 C15 0.000 0.0 1 +86D const_1 O1 C1 C2 C3 180.000 0.0 1 +86D sp2_sp3_1 C1 C14 C15 C11 180.000 20.0 6 +86D const_2 C12 C13 C14 C1 180.000 0.0 1 +86D sp3_sp3_1 F5 C11 C15 C14 180.000 10.0 3 +86D sp3_sp3_2 F5 C11 C12 O4 -60.000 10.0 3 +86D sp2_sp3_2 C14 C13 C12 O4 120.000 20.0 6 +86D const_3 C14 C13 C4 S1 180.000 0.0 1 +86D sp3_sp3_3 C11 C12 O4 H7 180.000 10.0 3 +86D const_4 C2 C3 C4 S1 180.000 0.0 1 +86D sp2_sp3_3 C13 C4 S1 O2 150.000 20.0 6 +86D const_5 C1 C2 C3 C4 0.000 0.0 1 +86D sp3_sp3_4 F3 C16 S1 O2 180.000 10.0 3 +86D const_6 C17 C6 C7 C8 180.000 0.0 1 +86D const_7 C10 C5 C6 C17 180.000 0.0 1 +86D const_8 C6 C7 C8 O1 180.000 0.0 1 +86D const_9 O1 C8 C9 C10 180.000 0.0 1 +86D sp2_sp2_1 C7 C8 O1 C1 180.000 5.0 2 +86D const_10 F1 C10 C9 C8 180.000 0.0 1 +86D const_11 F1 C10 C5 C6 180.000 0.0 1 +86D sp2_sp2_2 C14 C1 O1 C8 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -225,58 +270,84 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -86D chir_1 C11 F5 F2 C12 both -86D chir_2 C12 O4 C11 C13 positive -86D chir_3 S1 O2 O3 C16 both -86D chir_4 C16 S1 F3 F4 both +86D chir_1 C12 O4 C11 C13 positive +86D chir_2 C11 F5 F2 C12 both +86D chir_3 S1 O2 O3 C16 both +86D chir_4 C16 S1 F3 F4 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -86D plan-1 C1 0.020 -86D plan-1 C12 0.020 -86D plan-1 C13 0.020 -86D plan-1 C14 0.020 -86D plan-1 C15 0.020 -86D plan-1 C2 0.020 -86D plan-1 C3 0.020 -86D plan-1 C4 0.020 -86D plan-1 H8 0.020 -86D plan-1 H9 0.020 -86D plan-1 O1 0.020 -86D plan-1 S1 0.020 -86D plan-2 C10 0.020 -86D plan-2 C17 0.020 -86D plan-2 C5 0.020 -86D plan-2 C6 0.020 -86D plan-2 C7 0.020 -86D plan-2 C8 0.020 -86D plan-2 C9 0.020 -86D plan-2 F1 0.020 -86D plan-2 H1 0.020 -86D plan-2 H2 0.020 -86D plan-2 H3 0.020 -86D plan-2 O1 0.020 +86D plan-1 C1 0.020 +86D plan-1 C12 0.020 +86D plan-1 C13 0.020 +86D plan-1 C14 0.020 +86D plan-1 C15 0.020 +86D plan-1 C2 0.020 +86D plan-1 C3 0.020 +86D plan-1 C4 0.020 +86D plan-1 H8 0.020 +86D plan-1 H9 0.020 +86D plan-1 O1 0.020 +86D plan-1 S1 0.020 +86D plan-2 C10 0.020 +86D plan-2 C17 0.020 +86D plan-2 C5 0.020 +86D plan-2 C6 0.020 +86D plan-2 C7 0.020 +86D plan-2 C8 0.020 +86D plan-2 C9 0.020 +86D plan-2 F1 0.020 +86D plan-2 H1 0.020 +86D plan-2 H2 0.020 +86D plan-2 H3 0.020 +86D plan-2 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +86D ring-1 C1 YES +86D ring-1 C14 YES +86D ring-1 C13 YES +86D ring-1 C4 YES +86D ring-1 C3 YES +86D ring-1 C2 YES +86D ring-2 C14 NO +86D ring-2 C15 NO +86D ring-2 C11 NO +86D ring-2 C13 NO +86D ring-2 C12 NO +86D ring-3 C6 YES +86D ring-3 C7 YES +86D ring-3 C8 YES +86D ring-3 C9 YES +86D ring-3 C10 YES +86D ring-3 C5 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -86D SMILES ACDLabs 12.01 N#Cc1cc(cc(F)c1)Oc3c2CC(F)(F)C(c2c(cc3)S(=O)(=O)C(F)F)O -86D InChI InChI 1.03 InChI=1S/C17H10F5NO4S/c18-9-3-8(7-23)4-10(5-9)27-12-1-2-13(28(25,26)16(19)20)14-11(12)6-17(21,22)15(14)24/h1-5,15-16,24H,6H2/t15-/m0/s1 -86D InChIKey InChI 1.03 MXUSGDMIHGLCNC-HNNXBMFYSA-N -86D SMILES_CANONICAL CACTVS 3.385 O[C@H]1c2c(CC1(F)F)c(Oc3cc(F)cc(c3)C#N)ccc2[S](=O)(=O)C(F)F -86D SMILES CACTVS 3.385 O[CH]1c2c(CC1(F)F)c(Oc3cc(F)cc(c3)C#N)ccc2[S](=O)(=O)C(F)F -86D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc(c2c(c1Oc3cc(cc(c3)F)C#N)CC([C@H]2O)(F)F)S(=O)(=O)C(F)F -86D SMILES "OpenEye OEToolkits" 2.0.6 c1cc(c2c(c1Oc3cc(cc(c3)F)C#N)CC(C2O)(F)F)S(=O)(=O)C(F)F +86D SMILES ACDLabs 12.01 "N#Cc1cc(cc(F)c1)Oc3c2CC(F)(F)C(c2c(cc3)S(=O)(=O)C(F)F)O" +86D InChI InChI 1.03 "InChI=1S/C17H10F5NO4S/c18-9-3-8(7-23)4-10(5-9)27-12-1-2-13(28(25,26)16(19)20)14-11(12)6-17(21,22)15(14)24/h1-5,15-16,24H,6H2/t15-/m0/s1" +86D InChIKey InChI 1.03 MXUSGDMIHGLCNC-HNNXBMFYSA-N +86D SMILES_CANONICAL CACTVS 3.385 "O[C@H]1c2c(CC1(F)F)c(Oc3cc(F)cc(c3)C#N)ccc2[S](=O)(=O)C(F)F" +86D SMILES CACTVS 3.385 "O[CH]1c2c(CC1(F)F)c(Oc3cc(F)cc(c3)C#N)ccc2[S](=O)(=O)C(F)F" +86D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c2c(c1Oc3cc(cc(c3)F)C#N)CC([C@H]2O)(F)F)S(=O)(=O)C(F)F" +86D SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c2c(c1Oc3cc(cc(c3)F)C#N)CC(C2O)(F)F)S(=O)(=O)C(F)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -86D acedrg 243 "dictionary generator" -86D acedrg_database 11 "data source" -86D rdkit 2017.03.2 "Chemoinformatics tool" -86D refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +86D acedrg 326 "dictionary generator" +86D acedrg_database 12 "data source" +86D rdkit 2023.03.3 "Chemoinformatics tool" +86D servalcat 0.4.120 'optimization tool' diff --git a/8/877.cif b/8/877.cif index a26edd1cd..f2f109061 100644 --- a/8/877.cif +++ b/8/877.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,122 +7,175 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -877 877 N-(4-AMINO-5-CYANO-6-ETHOXYPYRIDIN-2-YL)-2-(4-BROMO-2,5-DIMETHOXYPHENYL)ACETAMIDE NON-POLYMER 46 27 . -# +877 877 "N-(4-AMINO-5-CYANO-6-ETHOXYPYRIDIN-2-YL)-2-(4-BROMO-2,5-DIMETHOXYPHENYL)ACETAMIDE" NON-POLYMER 46 27 . + data_comp_877 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -877 C1 C CR16 0 0.710 149.978 52.081 -877 C2 C CR6 0 1.814 149.469 52.748 -877 C3 C CR6 0 1.990 149.700 54.144 -877 C4 C CR16 0 1.023 150.444 54.818 -877 C5 C CR6 0 -0.087 150.958 54.157 -877 C6 C CR6 0 -0.229 150.714 52.789 -877 C9 C CH2 0 3.183 149.159 54.898 -877 C10 C C 0 2.888 147.818 55.539 -877 N13 N NH1 0 3.730 146.798 55.223 -877 C14 C CR6 0 3.509 145.417 55.391 -877 O15 O O 0 1.945 147.687 56.308 -877 N16 N NRD6 0 3.120 144.760 54.286 -877 C17 C CR6 0 2.889 143.449 54.355 -877 C18 C CR6 0 3.034 142.713 55.553 -877 C19 C CR6 0 3.442 143.405 56.712 -877 C20 C CR16 0 3.679 144.772 56.620 -877 O22 O O2 0 -1.063 151.689 54.761 -877 C23 C CH3 0 -0.702 152.953 55.311 -877 O27 O O2 0 2.768 148.737 52.096 -877 C28 C CH3 0 2.415 147.443 51.617 -877 N33 N NH2 0 3.605 142.758 57.912 -877 C34 C CSP 0 2.775 141.295 55.597 -877 O36 O O2 0 2.496 142.784 53.246 -877 C37 C CH2 0 3.438 142.655 52.154 -877 C38 C CH3 0 3.072 143.677 51.121 -877 BR BR BR 0 -1.731 151.398 51.858 -877 N1 N NSP 0 2.605 140.159 55.675 -877 H1 H H 0 0.597 149.825 51.162 -877 H4 H H 0 1.132 150.600 55.743 -877 H91 H H 0 3.427 149.797 55.596 -877 H92 H H 0 3.942 149.079 54.290 -877 HN13 H H 0 4.511 147.009 54.892 -877 H20 H H 0 3.953 145.253 57.384 -877 H231 H H 0 -0.313 153.510 54.617 -877 H232 H H 0 -0.055 152.824 56.023 -877 H233 H H 0 -1.494 153.387 55.668 -877 H281 H H 0 1.716 147.525 50.948 -877 H282 H H 0 2.096 146.900 52.356 -877 H283 H H 0 3.195 147.023 51.220 -877 H331 H H 0 4.394 142.744 58.295 -877 H332 H H 0 2.920 142.362 58.290 -877 H371 H H 0 3.383 141.754 51.775 -877 H372 H H 0 4.353 142.805 52.473 -877 H381 H H 0 3.659 143.587 50.353 -877 H382 H H 0 3.167 144.567 51.496 -877 H383 H H 0 2.152 143.540 50.842 +877 C1 C1 C CR16 0 2.429 0.177 -2.627 +877 C2 C2 C CR6 0 2.102 -0.493 -1.455 +877 C3 C3 C CR6 0 2.769 -0.168 -0.247 +877 C4 C4 C CR16 0 3.742 0.831 -0.263 +877 C5 C5 C CR6 0 4.076 1.508 -1.437 +877 C6 C6 C CR6 0 3.400 1.158 -2.602 +877 C9 C9 C CH2 0 2.447 -0.868 1.053 +877 C10 C10 C C 0 1.273 -0.225 1.776 +877 N13 N13 N NH1 0 0.034 -0.592 1.320 +877 C14 C14 C CR6 0 -1.266 -0.275 1.778 +877 O15 O15 O O 0 1.469 0.569 2.685 +877 N16 N16 N N20 0 -2.201 -0.846 1.004 +877 C17 C17 C CR6 0 -3.481 -0.674 1.269 +877 C18 C18 C CR6 0 -3.915 0.101 2.361 +877 C19 C19 C CR6 0 -2.954 0.706 3.187 +877 C20 C20 C CR16 0 -1.607 0.503 2.878 +877 O22 O22 O O 0 5.009 2.503 -1.593 +877 C23 C23 C CH3 0 5.788 3.003 -0.500 +877 O27 O27 O O 0 1.148 -1.497 -1.339 +877 C28 C28 C CH3 0 0.325 -2.065 -2.363 +877 N33 N33 N NH2 0 -3.310 1.479 4.274 +877 C34 C34 C CSP 0 -5.320 0.256 2.603 +877 O36 O36 O O 0 -4.478 -1.216 0.532 +877 C37 C37 C CH2 0 -4.214 -2.045 -0.636 +877 C38 C38 C CH3 0 -4.598 -1.248 -1.843 +877 BR BR BR BR 0 3.821 2.052 -4.216 +877 N1 N1 N NSP 0 -6.440 0.379 2.796 +877 H1 H1 H H 0 2.001 -0.026 -3.428 +877 H4 H4 H H 0 4.180 1.041 0.546 +877 H91 H91 H H 0 3.231 -0.840 1.642 +877 H92 H92 H H 0 2.244 -1.811 0.882 +877 HN13 HN13 H H 0 0.030 -1.113 0.607 +877 H20 H20 H H 0 -0.934 0.899 3.418 +877 H231 H231 H H 0 5.198 3.369 0.180 +877 H232 H232 H H 0 6.381 3.702 -0.821 +877 H233 H233 H H 0 6.316 2.283 -0.119 +877 H281 H281 H H 0 -0.228 -1.370 -2.756 +877 H282 H282 H H 0 -0.244 -2.751 -1.977 +877 H283 H283 H H 0 0.888 -2.458 -3.049 +877 H331 H331 H H 0 -2.686 1.847 4.777 +877 H332 H332 H H 0 -4.150 1.622 4.490 +877 H371 H371 H H 0 -4.751 -2.862 -0.591 +877 H372 H372 H H 0 -3.271 -2.302 -0.687 +877 H381 H381 H H 0 -4.418 -1.766 -2.645 +877 H382 H382 H H 0 -4.082 -0.426 -1.868 +877 H383 H383 H H 0 -5.544 -1.034 -1.803 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +877 C1 C[6a](C[6a]C[6a]Br)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|O<2>} +877 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|Br<1>,1|C<3>,1|H<1>} +877 C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,1|H<1>,1|O<2>} +877 C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|Br<1>,1|C<3>,1|O<2>} +877 C5 C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(OC){1|C<3>,1|C<4>,1|H<1>} +877 C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(Br){1|C<3>,1|H<1>,1|O<2>} +877 C9 C(C[6a]C[6a]2)(CNO)(H)2 +877 C10 C(CC[6a]HH)(NC[6a]H)(O) +877 N13 N(C[6a]C[6a]N[6a])(CCO)(H) +877 C14 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NCH){1|C<3>,1|N<3>,1|O<2>} +877 O15 O(CCN) +877 N16 N[6a](C[6a]C[6a]N)(C[6a]C[6a]O){1|C<2>,1|C<3>,1|H<1>} +877 C17 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(OC){1|C<3>,2|N<3>} +877 C18 C[6a](C[6a]C[6a]N)(C[6a]N[6a]O)(CN){1|C<3>,1|H<1>} +877 C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHH){1|N<2>,1|N<3>,1|O<2>} +877 C20 C[6a](C[6a]C[6a]N)(C[6a]N[6a]N)(H){1|C<2>,1|C<3>} +877 O22 O(C[6a]C[6a]2)(CH3) +877 C23 C(OC[6a])(H)3 +877 O27 O(C[6a]C[6a]2)(CH3) +877 C28 C(OC[6a])(H)3 +877 N33 N(C[6a]C[6a]2)(H)2 +877 C34 C(C[6a]C[6a]2)(N) +877 O36 O(C[6a]C[6a]N[6a])(CCHH) +877 C37 C(OC[6a])(CH3)(H)2 +877 C38 C(CHHO)(H)3 +877 BR Br(C[6a]C[6a]2) +877 N1 N(CC[6a]) +877 H1 H(C[6a]C[6a]2) +877 H4 H(C[6a]C[6a]2) +877 H91 H(CC[6a]CH) +877 H92 H(CC[6a]CH) +877 HN13 H(NC[6a]C) +877 H20 H(C[6a]C[6a]2) +877 H231 H(CHHO) +877 H232 H(CHHO) +877 H233 H(CHHO) +877 H281 H(CHHO) +877 H282 H(CHHO) +877 H283 H(CHHO) +877 H331 H(NC[6a]H) +877 H332 H(NC[6a]H) +877 H371 H(CCHO) +877 H372 H(CCHO) +877 H381 H(CCHH) +877 H382 H(CCHH) +877 H383 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -877 C1 C2 DOUBLE y 1.381 0.0125 1.381 0.0125 -877 C1 C6 SINGLE y 1.385 0.0100 1.385 0.0100 -877 C2 C3 SINGLE y 1.406 0.0171 1.406 0.0171 -877 C2 O27 SINGLE n 1.365 0.0147 1.365 0.0147 -877 C3 C4 DOUBLE y 1.387 0.0113 1.387 0.0113 -877 C3 C9 SINGLE n 1.509 0.0100 1.509 0.0100 -877 C4 C5 SINGLE y 1.386 0.0100 1.386 0.0100 -877 C5 C6 DOUBLE y 1.393 0.0100 1.393 0.0100 -877 C5 O22 SINGLE n 1.360 0.0100 1.360 0.0100 -877 C6 BR SINGLE n 1.894 0.0100 1.894 0.0100 -877 C9 C10 SINGLE n 1.513 0.0100 1.513 0.0100 -877 C10 N13 SINGLE n 1.356 0.0108 1.356 0.0108 -877 C10 O15 DOUBLE n 1.223 0.0100 1.223 0.0100 -877 N13 C14 SINGLE n 1.408 0.0106 1.408 0.0106 -877 C14 N16 DOUBLE y 1.338 0.0100 1.338 0.0100 -877 C14 C20 SINGLE y 1.394 0.0105 1.394 0.0105 -877 N16 C17 SINGLE y 1.325 0.0125 1.325 0.0125 -877 C17 C18 DOUBLE y 1.408 0.0100 1.408 0.0100 -877 C17 O36 SINGLE n 1.349 0.0100 1.349 0.0100 -877 C18 C19 SINGLE y 1.407 0.0100 1.407 0.0100 -877 C18 C34 SINGLE n 1.440 0.0102 1.440 0.0102 -877 C19 C20 DOUBLE y 1.385 0.0135 1.385 0.0135 -877 C19 N33 SINGLE n 1.370 0.0200 1.370 0.0200 -877 O22 C23 SINGLE n 1.424 0.0117 1.424 0.0117 -877 O27 C28 SINGLE n 1.424 0.0117 1.424 0.0117 -877 C34 N1 TRIPLE n 1.149 0.0200 1.149 0.0200 -877 O36 C37 SINGLE n 1.446 0.0106 1.446 0.0106 -877 C37 C38 SINGLE n 1.498 0.0164 1.498 0.0164 -877 C1 H1 SINGLE n 1.082 0.0130 0.939 0.0104 -877 C4 H4 SINGLE n 1.082 0.0130 0.945 0.0164 -877 C9 H91 SINGLE n 1.089 0.0100 0.977 0.0143 -877 C9 H92 SINGLE n 1.089 0.0100 0.977 0.0143 -877 N13 HN13 SINGLE n 1.016 0.0100 0.874 0.0200 -877 C20 H20 SINGLE n 1.082 0.0130 0.943 0.0168 -877 C23 H231 SINGLE n 1.089 0.0100 0.971 0.0157 -877 C23 H232 SINGLE n 1.089 0.0100 0.971 0.0157 -877 C23 H233 SINGLE n 1.089 0.0100 0.971 0.0157 -877 C28 H281 SINGLE n 1.089 0.0100 0.971 0.0157 -877 C28 H282 SINGLE n 1.089 0.0100 0.971 0.0157 -877 C28 H283 SINGLE n 1.089 0.0100 0.971 0.0157 -877 N33 H331 SINGLE n 1.016 0.0100 0.877 0.0200 -877 N33 H332 SINGLE n 1.016 0.0100 0.877 0.0200 -877 C37 H371 SINGLE n 1.089 0.0100 0.979 0.0127 -877 C37 H372 SINGLE n 1.089 0.0100 0.979 0.0127 -877 C38 H381 SINGLE n 1.089 0.0100 0.971 0.0156 -877 C38 H382 SINGLE n 1.089 0.0100 0.971 0.0156 -877 C38 H383 SINGLE n 1.089 0.0100 0.971 0.0156 +877 C1 C2 DOUBLE y 1.385 0.0100 1.385 0.0100 +877 C1 C6 SINGLE y 1.382 0.0100 1.382 0.0100 +877 C2 C3 SINGLE y 1.408 0.0175 1.408 0.0175 +877 C2 O27 SINGLE n 1.370 0.0173 1.370 0.0173 +877 C3 C4 DOUBLE y 1.392 0.0100 1.392 0.0100 +877 C3 C9 SINGLE n 1.508 0.0100 1.508 0.0100 +877 C4 C5 SINGLE y 1.389 0.0100 1.389 0.0100 +877 C5 C6 DOUBLE y 1.392 0.0100 1.392 0.0100 +877 C5 O22 SINGLE n 1.363 0.0100 1.363 0.0100 +877 C6 BR SINGLE n 1.892 0.0100 1.892 0.0100 +877 C9 C10 SINGLE n 1.518 0.0100 1.518 0.0100 +877 C10 N13 SINGLE n 1.362 0.0100 1.362 0.0100 +877 C10 O15 DOUBLE n 1.223 0.0100 1.223 0.0100 +877 N13 C14 SINGLE n 1.406 0.0100 1.406 0.0100 +877 C14 N16 DOUBLE y 1.338 0.0112 1.338 0.0112 +877 C14 C20 SINGLE y 1.385 0.0131 1.385 0.0131 +877 N16 C17 SINGLE y 1.315 0.0100 1.315 0.0100 +877 C17 C18 DOUBLE y 1.408 0.0100 1.408 0.0100 +877 C17 O36 SINGLE n 1.345 0.0100 1.345 0.0100 +877 C18 C19 SINGLE y 1.402 0.0128 1.402 0.0128 +877 C18 C34 SINGLE n 1.433 0.0100 1.433 0.0100 +877 C19 C20 DOUBLE y 1.397 0.0163 1.397 0.0163 +877 C19 N33 SINGLE n 1.367 0.0189 1.367 0.0189 +877 O22 C23 SINGLE n 1.424 0.0142 1.424 0.0142 +877 O27 C28 SINGLE n 1.424 0.0142 1.424 0.0142 +877 C34 N1 TRIPLE n 1.143 0.0104 1.143 0.0104 +877 O36 C37 SINGLE n 1.450 0.0100 1.450 0.0100 +877 C37 C38 SINGLE n 1.496 0.0200 1.496 0.0200 +877 C1 H1 SINGLE n 1.085 0.0150 0.932 0.0200 +877 C4 H4 SINGLE n 1.085 0.0150 0.945 0.0144 +877 C9 H91 SINGLE n 1.092 0.0100 0.980 0.0163 +877 C9 H92 SINGLE n 1.092 0.0100 0.980 0.0163 +877 N13 HN13 SINGLE n 1.013 0.0120 0.879 0.0200 +877 C20 H20 SINGLE n 1.085 0.0150 0.950 0.0100 +877 C23 H231 SINGLE n 1.092 0.0100 0.971 0.0159 +877 C23 H232 SINGLE n 1.092 0.0100 0.971 0.0159 +877 C23 H233 SINGLE n 1.092 0.0100 0.971 0.0159 +877 C28 H281 SINGLE n 1.092 0.0100 0.971 0.0159 +877 C28 H282 SINGLE n 1.092 0.0100 0.971 0.0159 +877 C28 H283 SINGLE n 1.092 0.0100 0.971 0.0159 +877 N33 H331 SINGLE n 1.013 0.0120 0.880 0.0200 +877 N33 H332 SINGLE n 1.013 0.0120 0.880 0.0200 +877 C37 H371 SINGLE n 1.092 0.0100 0.979 0.0131 +877 C37 H372 SINGLE n 1.092 0.0100 0.979 0.0131 +877 C38 H381 SINGLE n 1.092 0.0100 0.971 0.0156 +877 C38 H382 SINGLE n 1.092 0.0100 0.971 0.0156 +877 C38 H383 SINGLE n 1.092 0.0100 0.971 0.0156 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -131,83 +183,84 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -877 C2 C1 C6 119.240 1.50 -877 C2 C1 H1 120.500 1.50 -877 C6 C1 H1 120.260 1.50 -877 C1 C2 C3 120.713 1.50 -877 C1 C2 O27 122.690 3.00 -877 C3 C2 O27 116.597 1.50 -877 C2 C3 C4 118.429 1.50 -877 C2 C3 C9 120.704 1.50 -877 C4 C3 C9 120.867 1.50 -877 C3 C4 C5 120.813 1.50 -877 C3 C4 H4 119.118 1.50 -877 C5 C4 H4 120.069 1.50 -877 C4 C5 C6 118.893 1.50 -877 C4 C5 O22 124.365 1.50 -877 C6 C5 O22 116.742 1.50 -877 C1 C6 C5 121.912 1.50 -877 C1 C6 BR 118.697 1.50 -877 C5 C6 BR 119.391 1.50 -877 C3 C9 C10 111.650 2.25 -877 C3 C9 H91 108.957 1.50 -877 C3 C9 H92 108.957 1.50 -877 C10 C9 H91 109.174 1.50 -877 C10 C9 H92 109.174 1.50 -877 H91 C9 H92 108.049 1.50 -877 C9 C10 N13 115.161 1.82 -877 C9 C10 O15 121.431 1.50 -877 N13 C10 O15 123.408 1.50 -877 C10 N13 C14 127.770 1.50 -877 C10 N13 HN13 116.773 1.95 -877 C14 N13 HN13 115.457 1.55 -877 N13 C14 N16 115.014 2.68 -877 N13 C14 C20 123.291 2.62 -877 N16 C14 C20 121.695 1.50 -877 C14 N16 C17 118.259 1.50 -877 N16 C17 C18 122.676 1.50 -877 N16 C17 O36 119.793 2.62 -877 C18 C17 O36 117.531 1.50 -877 C17 C18 C19 119.027 1.50 -877 C17 C18 C34 120.883 1.50 -877 C19 C18 C34 120.089 2.08 -877 C18 C19 C20 118.981 1.58 -877 C18 C19 N33 120.879 1.50 -877 C20 C19 N33 120.140 1.50 -877 C14 C20 C19 119.362 1.50 -877 C14 C20 H20 120.750 1.50 -877 C19 C20 H20 119.888 1.50 -877 C5 O22 C23 117.455 1.50 -877 O22 C23 H231 109.428 1.50 -877 O22 C23 H232 109.428 1.50 -877 O22 C23 H233 109.428 1.50 -877 H231 C23 H232 109.509 1.50 -877 H231 C23 H233 109.509 1.50 -877 H232 C23 H233 109.509 1.50 -877 C2 O27 C28 118.009 1.50 -877 O27 C28 H281 109.428 1.50 -877 O27 C28 H282 109.428 1.50 -877 O27 C28 H283 109.428 1.50 -877 H281 C28 H282 109.509 1.50 -877 H281 C28 H283 109.509 1.50 -877 H282 C28 H283 109.509 1.50 -877 C19 N33 H331 119.767 1.50 -877 C19 N33 H332 119.767 1.50 -877 H331 N33 H332 120.467 3.00 -877 C18 C34 N1 177.968 1.50 -877 C17 O36 C37 117.327 1.50 -877 O36 C37 C38 107.413 1.50 -877 O36 C37 H371 109.638 1.50 -877 O36 C37 H372 109.638 1.50 -877 C38 C37 H371 110.271 1.50 -877 C38 C37 H372 110.271 1.50 -877 H371 C37 H372 108.599 1.50 -877 C37 C38 H381 109.553 1.50 -877 C37 C38 H382 109.553 1.50 -877 C37 C38 H383 109.553 1.50 -877 H381 C38 H382 109.410 1.50 -877 H381 C38 H383 109.410 1.50 -877 H382 C38 H383 109.410 1.50 +877 C2 C1 C6 119.355 1.50 +877 C2 C1 H1 120.410 1.50 +877 C6 C1 H1 120.235 1.50 +877 C1 C2 C3 120.626 1.50 +877 C1 C2 O27 123.880 1.50 +877 C3 C2 O27 115.494 1.50 +877 C2 C3 C4 118.368 1.50 +877 C2 C3 C9 120.683 2.56 +877 C4 C3 C9 120.949 2.17 +877 C3 C4 C5 120.922 1.50 +877 C3 C4 H4 119.254 1.50 +877 C5 C4 H4 119.823 1.50 +877 C4 C5 C6 118.781 1.50 +877 C4 C5 O22 124.416 1.50 +877 C6 C5 O22 116.803 1.50 +877 C1 C6 C5 121.948 1.50 +877 C1 C6 BR 118.656 1.50 +877 C5 C6 BR 119.396 1.50 +877 C3 C9 C10 112.134 3.00 +877 C3 C9 H91 109.419 1.50 +877 C3 C9 H92 109.419 1.50 +877 C10 C9 H91 109.047 1.50 +877 C10 C9 H92 109.047 1.50 +877 H91 C9 H92 107.963 1.50 +877 C9 C10 N13 114.414 1.50 +877 C9 C10 O15 121.775 1.50 +877 N13 C10 O15 123.811 1.50 +877 C10 N13 C14 127.414 2.35 +877 C10 N13 HN13 117.229 2.62 +877 C14 N13 HN13 115.356 2.27 +877 N13 C14 N16 114.750 3.00 +877 N13 C14 C20 123.384 3.00 +877 N16 C14 C20 121.867 1.50 +877 C14 N16 C17 118.369 1.50 +877 N16 C17 C18 122.932 1.50 +877 N16 C17 O36 119.838 3.00 +877 C18 C17 O36 117.230 1.50 +877 C17 C18 C19 119.270 1.50 +877 C17 C18 C34 120.704 1.50 +877 C19 C18 C34 120.026 3.00 +877 C18 C19 C20 118.687 2.44 +877 C18 C19 N33 120.739 1.50 +877 C20 C19 N33 120.573 1.50 +877 C14 C20 C19 118.875 1.50 +877 C14 C20 H20 120.674 1.50 +877 C19 C20 H20 120.450 1.50 +877 C5 O22 C23 117.430 1.50 +877 O22 C23 H231 109.437 1.50 +877 O22 C23 H232 109.437 1.50 +877 O22 C23 H233 109.437 1.50 +877 H231 C23 H232 109.501 1.55 +877 H231 C23 H233 109.501 1.55 +877 H232 C23 H233 109.501 1.55 +877 C2 O27 C28 117.934 2.75 +877 O27 C28 H281 109.437 1.50 +877 O27 C28 H282 109.437 1.50 +877 O27 C28 H283 109.437 1.50 +877 H281 C28 H282 109.501 1.55 +877 H281 C28 H283 109.501 1.55 +877 H282 C28 H283 109.501 1.55 +877 C19 N33 H331 119.992 3.00 +877 C19 N33 H332 119.992 3.00 +877 H331 N33 H332 120.017 3.00 +877 C18 C34 N1 180.000 3.00 +877 C17 O36 C37 117.442 1.50 +877 O36 C37 C38 107.525 3.00 +877 O36 C37 H371 110.094 1.50 +877 O36 C37 H372 110.094 1.50 +877 C38 C37 H371 110.187 1.50 +877 C38 C37 H372 110.187 1.50 +877 H371 C37 H372 108.501 1.50 +877 C37 C38 H381 109.543 1.50 +877 C37 C38 H382 109.543 1.50 +877 C37 C38 H383 109.543 1.50 +877 H381 C38 H382 109.425 1.50 +877 H381 C38 H383 109.425 1.50 +877 H382 C38 H383 109.425 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -218,90 +271,110 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -877 const_18 C6 C1 C2 O27 180.000 10.0 2 -877 const_38 C2 C1 C6 BR 180.000 10.0 2 -877 const_sp2_sp2_4 O36 C17 N16 C14 180.000 5.0 2 -877 const_sp2_sp2_8 O36 C17 C18 C34 0.000 5.0 2 -877 sp2_sp2_13 N16 C17 O36 C37 180.000 5.0 2 -877 const_12 C34 C18 C19 N33 0.000 10.0 2 -877 other_tor_1 N1 C34 C18 C17 90.000 10.0 1 -877 const_15 N33 C19 C20 C14 180.000 10.0 2 -877 sp2_sp2_15 C18 C19 N33 H331 180.000 5.0 2 -877 sp3_sp3_2 H231 C23 O22 C5 -60.000 10.0 3 -877 sp3_sp3_6 H281 C28 O27 C2 -60.000 10.0 3 -877 sp2_sp2_1 C1 C2 O27 C28 180.000 5.0 2 -877 const_24 O27 C2 C3 C9 0.000 10.0 2 -877 sp3_sp3_9 C38 C37 O36 C17 180.000 10.0 3 -877 sp3_sp3_12 O36 C37 C38 H381 180.000 10.0 3 -877 const_27 C9 C3 C4 C5 180.000 10.0 2 -877 sp2_sp3_2 C2 C3 C9 C10 -90.000 10.0 6 -877 const_30 C3 C4 C5 O22 180.000 10.0 2 -877 sp2_sp2_3 C4 C5 O22 C23 180.000 5.0 2 -877 const_36 O22 C5 C6 BR 0.000 10.0 2 -877 sp2_sp3_8 N13 C10 C9 C3 120.000 10.0 6 -877 sp2_sp2_5 C9 C10 N13 C14 180.000 5.0 2 -877 sp2_sp2_11 N16 C14 N13 C10 0.000 5.0 2 -877 const_sp2_sp2_2 N13 C14 N16 C17 180.000 5.0 2 -877 const_43 N13 C14 C20 C19 180.000 10.0 2 +877 const_0 C6 C1 C2 O27 180.000 0.0 1 +877 const_1 C2 C1 C6 BR 180.000 0.0 1 +877 const_2 O36 C17 N16 C14 180.000 0.0 1 +877 const_3 O36 C17 C18 C34 0.000 0.0 1 +877 sp2_sp2_1 N16 C17 O36 C37 180.000 5.0 2 +877 const_4 C34 C18 C19 N33 0.000 0.0 1 +877 const_5 N33 C19 C20 C14 180.000 0.0 1 +877 sp2_sp2_2 C18 C19 N33 H331 180.000 5.0 2 +877 sp2_sp3_1 H231 C23 O22 C5 -60.000 20.0 3 +877 sp2_sp3_2 H281 C28 O27 C2 -60.000 20.0 3 +877 sp2_sp2_3 C1 C2 O27 C28 180.000 5.0 2 +877 const_6 O27 C2 C3 C9 0.000 0.0 1 +877 sp2_sp3_3 C38 C37 O36 C17 180.000 20.0 3 +877 sp3_sp3_1 O36 C37 C38 H381 180.000 10.0 3 +877 const_7 C9 C3 C4 C5 180.000 0.0 1 +877 sp2_sp3_4 C2 C3 C9 C10 -90.000 20.0 6 +877 const_8 C3 C4 C5 O22 180.000 0.0 1 +877 sp2_sp2_4 C4 C5 O22 C23 180.000 5.0 2 +877 const_9 O22 C5 C6 BR 0.000 0.0 1 +877 sp2_sp3_5 N13 C10 C9 C3 120.000 20.0 6 +877 sp2_sp2_5 C9 C10 N13 C14 180.000 5.0 2 +877 sp2_sp2_6 N16 C14 N13 C10 0.000 5.0 2 +877 const_10 N13 C14 N16 C17 180.000 0.0 1 +877 const_11 N13 C14 C20 C19 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -877 plan-1 BR 0.020 -877 plan-1 C1 0.020 -877 plan-1 C2 0.020 -877 plan-1 C3 0.020 -877 plan-1 C4 0.020 -877 plan-1 C5 0.020 -877 plan-1 C6 0.020 -877 plan-1 C9 0.020 -877 plan-1 H1 0.020 -877 plan-1 H4 0.020 -877 plan-1 O22 0.020 -877 plan-1 O27 0.020 -877 plan-2 C14 0.020 -877 plan-2 C17 0.020 -877 plan-2 C18 0.020 -877 plan-2 C19 0.020 -877 plan-2 C20 0.020 -877 plan-2 C34 0.020 -877 plan-2 H20 0.020 -877 plan-2 N13 0.020 -877 plan-2 N16 0.020 -877 plan-2 N33 0.020 -877 plan-2 O36 0.020 -877 plan-3 C10 0.020 -877 plan-3 C9 0.020 -877 plan-3 N13 0.020 -877 plan-3 O15 0.020 -877 plan-4 C10 0.020 -877 plan-4 C14 0.020 -877 plan-4 HN13 0.020 -877 plan-4 N13 0.020 -877 plan-5 C19 0.020 -877 plan-5 H331 0.020 -877 plan-5 H332 0.020 -877 plan-5 N33 0.020 +877 plan-1 BR 0.020 +877 plan-1 C1 0.020 +877 plan-1 C2 0.020 +877 plan-1 C3 0.020 +877 plan-1 C4 0.020 +877 plan-1 C5 0.020 +877 plan-1 C6 0.020 +877 plan-1 C9 0.020 +877 plan-1 H1 0.020 +877 plan-1 H4 0.020 +877 plan-1 O22 0.020 +877 plan-1 O27 0.020 +877 plan-2 C14 0.020 +877 plan-2 C17 0.020 +877 plan-2 C18 0.020 +877 plan-2 C19 0.020 +877 plan-2 C20 0.020 +877 plan-2 C34 0.020 +877 plan-2 H20 0.020 +877 plan-2 N13 0.020 +877 plan-2 N16 0.020 +877 plan-2 N33 0.020 +877 plan-2 O36 0.020 +877 plan-3 C10 0.020 +877 plan-3 C9 0.020 +877 plan-3 N13 0.020 +877 plan-3 O15 0.020 +877 plan-4 C10 0.020 +877 plan-4 C14 0.020 +877 plan-4 HN13 0.020 +877 plan-4 N13 0.020 +877 plan-5 C19 0.020 +877 plan-5 H331 0.020 +877 plan-5 H332 0.020 +877 plan-5 N33 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +877 ring-1 C1 YES +877 ring-1 C2 YES +877 ring-1 C3 YES +877 ring-1 C4 YES +877 ring-1 C5 YES +877 ring-1 C6 YES +877 ring-2 C14 YES +877 ring-2 N16 YES +877 ring-2 C17 YES +877 ring-2 C18 YES +877 ring-2 C19 YES +877 ring-2 C20 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -877 SMILES ACDLabs 10.04 Brc1c(OC)cc(c(OC)c1)CC(=O)Nc2nc(OCC)c(C#N)c(c2)N -877 SMILES_CANONICAL CACTVS 3.341 CCOc1nc(NC(=O)Cc2cc(OC)c(Br)cc2OC)cc(N)c1C#N -877 SMILES CACTVS 3.341 CCOc1nc(NC(=O)Cc2cc(OC)c(Br)cc2OC)cc(N)c1C#N -877 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOc1c(c(cc(n1)NC(=O)Cc2cc(c(cc2OC)Br)OC)N)C#N -877 SMILES "OpenEye OEToolkits" 1.5.0 CCOc1c(c(cc(n1)NC(=O)Cc2cc(c(cc2OC)Br)OC)N)C#N -877 InChI InChI 1.03 InChI=1S/C18H19BrN4O4/c1-4-27-18-11(9-20)13(21)8-16(23-18)22-17(24)6-10-5-15(26-3)12(19)7-14(10)25-2/h5,7-8H,4,6H2,1-3H3,(H3,21,22,23,24) -877 InChIKey InChI 1.03 GKODDLYLEKSDJL-UHFFFAOYSA-N +877 SMILES ACDLabs 10.04 "Brc1c(OC)cc(c(OC)c1)CC(=O)Nc2nc(OCC)c(C#N)c(c2)N" +877 SMILES_CANONICAL CACTVS 3.341 "CCOc1nc(NC(=O)Cc2cc(OC)c(Br)cc2OC)cc(N)c1C#N" +877 SMILES CACTVS 3.341 "CCOc1nc(NC(=O)Cc2cc(OC)c(Br)cc2OC)cc(N)c1C#N" +877 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCOc1c(c(cc(n1)NC(=O)Cc2cc(c(cc2OC)Br)OC)N)C#N" +877 SMILES "OpenEye OEToolkits" 1.5.0 "CCOc1c(c(cc(n1)NC(=O)Cc2cc(c(cc2OC)Br)OC)N)C#N" +877 InChI InChI 1.03 "InChI=1S/C18H19BrN4O4/c1-4-27-18-11(9-20)13(21)8-16(23-18)22-17(24)6-10-5-15(26-3)12(19)7-14(10)25-2/h5,7-8H,4,6H2,1-3H3,(H3,21,22,23,24)" +877 InChIKey InChI 1.03 GKODDLYLEKSDJL-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -877 acedrg 243 "dictionary generator" -877 acedrg_database 11 "data source" -877 rdkit 2017.03.2 "Chemoinformatics tool" -877 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +877 acedrg 326 "dictionary generator" +877 acedrg_database 12 "data source" +877 rdkit 2023.03.3 "Chemoinformatics tool" +877 servalcat 0.4.120 'optimization tool' diff --git a/8/893.cif b/8/893.cif index 54b1c43a3..5d00d016c 100644 --- a/8/893.cif +++ b/8/893.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,118 +7,169 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -893 893 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE NON-POLYMER 44 25 . -# +893 893 "5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE" NON-POLYMER 44 25 . + data_comp_893 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -893 C1 C CR16 0 20.237 109.172 55.382 -893 C2 C CR6 0 19.547 108.082 54.870 -893 C3 C CR6 0 18.178 108.174 54.577 -893 C4 C CR16 0 17.528 109.390 54.811 -893 C5 C CR6 0 18.223 110.478 55.324 -893 C6 C CR16 0 19.577 110.369 55.610 -893 C9 C CH2 0 17.427 106.995 54.017 -893 N1 N NH1 0 17.855 106.645 52.667 -893 C8 C C 0 17.546 107.371 51.585 -893 C14 C CR6 0 18.105 106.866 50.274 -893 N16 N NRD6 0 19.421 106.590 50.225 -893 C17 C CR6 0 19.950 106.133 49.078 -893 C18 C CR6 0 19.163 105.948 47.920 -893 C19 C CR16 0 17.804 106.242 47.984 -893 C20 C CR16 0 17.267 106.707 49.176 -893 O22 O O2 0 17.571 111.665 55.550 -893 C23 C CH3 0 17.182 112.434 54.416 -893 O27 O O2 0 20.132 106.870 54.618 -893 C28 C CH3 0 20.659 106.134 55.719 -893 C34 C CSP 0 19.743 105.463 46.693 -893 N35 N NSP 0 20.182 105.095 45.694 -893 O36 O O2 0 21.270 105.843 48.992 -893 C37 C CH2 0 21.937 105.198 50.107 -893 C7 C CH3 0 21.322 103.843 50.320 -893 O1 O O 0 16.860 108.393 51.617 -893 H1 H H 0 21.158 109.099 55.577 -893 H4 H H 0 16.606 109.469 54.618 -893 H6 H H 0 20.048 111.106 55.958 -893 H91 H H 0 16.468 107.200 54.005 -893 H92 H H 0 17.558 106.222 54.606 -893 HN1 H H 0 18.339 105.922 52.560 -893 H19 H H 0 17.256 106.126 47.228 -893 H20 H H 0 16.352 106.910 49.238 -893 H231 H H 0 16.537 111.933 53.890 -893 H232 H H 0 17.963 112.628 53.872 -893 H233 H H 0 16.780 113.267 54.713 -893 H281 H H 0 19.959 105.991 56.377 -893 H282 H H 0 21.387 106.634 56.123 -893 H283 H H 0 20.989 105.277 55.405 -893 H371 H H 0 21.845 105.745 50.914 -893 H372 H H 0 22.891 105.105 49.905 -893 H71 H H 0 21.965 103.261 50.755 -893 H72 H H 0 21.069 103.461 49.463 -893 H73 H H 0 20.533 103.928 50.880 +893 C1 C1 C CR16 0 20.101 108.582 55.611 +893 C2 C2 C CR6 0 19.199 107.894 54.810 +893 C3 C3 C CR6 0 18.068 108.540 54.302 +893 C4 C4 C CR16 0 17.861 109.880 54.622 +893 C5 C5 C CR6 0 18.765 110.569 55.425 +893 C6 C6 C CR16 0 19.880 109.908 55.913 +893 C9 C9 C CH2 0 17.093 107.781 53.437 +893 N1 N1 N NH1 0 17.667 107.227 52.212 +893 C8 C8 C C 0 16.940 106.594 51.281 +893 C14 C14 C CR6 0 17.716 106.036 50.088 +893 N16 N16 N N20 0 19.048 106.215 50.075 +893 C17 C17 C CR6 0 19.757 105.750 49.063 +893 C18 C18 C CR6 0 19.160 105.065 47.990 +893 C19 C19 C CR16 0 17.777 104.880 48.007 +893 C20 C20 C CR16 0 17.050 105.370 49.067 +893 O22 O22 O O 0 18.743 111.881 55.851 +893 C23 C23 C CH3 0 17.682 112.772 55.491 +893 O27 O27 O O 0 19.302 106.562 54.429 +893 C28 C28 C CH3 0 20.324 105.618 54.764 +893 C34 C34 C CSP 0 19.954 104.569 46.905 +893 N35 N35 N NSP 0 20.588 104.173 46.040 +893 O36 O36 O O 0 21.100 105.893 48.980 +893 C37 C37 C CH2 0 21.874 106.578 50.005 +893 C7 C7 C CH3 0 22.629 105.535 50.769 +893 O1 O1 O O 0 15.715 106.445 51.361 +893 H1 H1 H H 0 20.865 108.150 55.952 +893 H4 H4 H H 0 17.096 110.318 54.283 +893 H6 H6 H H 0 20.496 110.370 56.458 +893 H91 H91 H H 0 16.352 108.375 53.190 +893 H92 H92 H H 0 16.714 107.046 53.965 +893 HN1 HN1 H H 0 18.524 107.319 52.080 +893 H19 H19 H H 0 17.349 104.424 47.301 +893 H20 H20 H H 0 16.125 105.255 49.095 +893 H231 H231 H H 0 17.645 112.859 54.524 +893 H232 H232 H H 0 17.844 113.643 55.888 +893 H233 H233 H H 0 16.838 112.420 55.818 +893 H281 H281 H H 0 21.183 105.947 54.452 +893 H282 H282 H H 0 20.129 104.767 54.339 +893 H283 H283 H H 0 20.352 105.500 55.727 +893 H371 H371 H H 0 21.297 107.087 50.608 +893 H372 H372 H H 0 22.501 107.202 49.585 +893 H71 H71 H H 0 23.149 105.960 51.471 +893 H72 H72 H H 0 23.225 105.060 50.168 +893 H73 H73 H H 0 22.004 104.907 51.166 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +893 C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|O<2>} +893 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +893 C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHHN){1|C<3>,1|H<1>,1|O<2>} +893 C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +893 C5 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|C<4>,1|H<1>} +893 C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +893 C9 C(C[6a]C[6a]2)(NCH)(H)2 +893 N1 N(CC[6a]HH)(CC[6a]O)(H) +893 C8 C(C[6a]C[6a]N[6a])(NCH)(O) +893 C14 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNO){1|C<3>,1|H<1>,1|O<2>} +893 N16 N[6a](C[6a]C[6a]C)(C[6a]C[6a]O){1|C<2>,1|C<3>,1|H<1>} +893 C17 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(OC){1|H<1>,2|C<3>} +893 C18 C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CN){1|C<3>,1|H<1>} +893 C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|N<2>,1|O<2>} +893 C20 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<2>,1|C<3>} +893 O22 O(C[6a]C[6a]2)(CH3) +893 C23 C(OC[6a])(H)3 +893 O27 O(C[6a]C[6a]2)(CH3) +893 C28 C(OC[6a])(H)3 +893 C34 C(C[6a]C[6a]2)(N) +893 N35 N(CC[6a]) +893 O36 O(C[6a]C[6a]N[6a])(CCHH) +893 C37 C(OC[6a])(CH3)(H)2 +893 C7 C(CHHO)(H)3 +893 O1 O(CC[6a]N) +893 H1 H(C[6a]C[6a]2) +893 H4 H(C[6a]C[6a]2) +893 H6 H(C[6a]C[6a]2) +893 H91 H(CC[6a]HN) +893 H92 H(CC[6a]HN) +893 HN1 H(NCC) +893 H19 H(C[6a]C[6a]2) +893 H20 H(C[6a]C[6a]2) +893 H231 H(CHHO) +893 H232 H(CHHO) +893 H233 H(CHHO) +893 H281 H(CHHO) +893 H282 H(CHHO) +893 H283 H(CHHO) +893 H371 H(CCHO) +893 H372 H(CCHO) +893 H71 H(CCHH) +893 H72 H(CCHH) +893 H73 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -893 C1 C2 DOUBLE y 1.385 0.0100 1.385 0.0100 -893 C1 C6 SINGLE y 1.383 0.0100 1.383 0.0100 -893 C2 C3 SINGLE y 1.396 0.0100 1.396 0.0100 -893 C2 O27 SINGLE n 1.365 0.0147 1.365 0.0147 -893 C3 C4 DOUBLE y 1.393 0.0100 1.393 0.0100 -893 C3 C9 SINGLE n 1.503 0.0115 1.503 0.0115 -893 C4 C5 SINGLE y 1.386 0.0100 1.386 0.0100 -893 C5 C6 DOUBLE y 1.386 0.0109 1.386 0.0109 -893 C5 O22 SINGLE n 1.372 0.0100 1.372 0.0100 -893 C9 N1 SINGLE n 1.458 0.0100 1.458 0.0100 -893 N1 C8 SINGLE n 1.335 0.0100 1.335 0.0100 -893 C8 C14 SINGLE n 1.510 0.0157 1.510 0.0157 -893 C8 O1 DOUBLE n 1.230 0.0114 1.230 0.0114 -893 C14 N16 DOUBLE y 1.339 0.0100 1.339 0.0100 -893 C14 C20 SINGLE y 1.385 0.0100 1.385 0.0100 -893 N16 C17 SINGLE y 1.335 0.0127 1.335 0.0127 -893 C17 C18 DOUBLE y 1.408 0.0100 1.408 0.0100 -893 C17 O36 SINGLE n 1.349 0.0100 1.349 0.0100 -893 C18 C19 SINGLE y 1.391 0.0100 1.391 0.0100 -893 C18 C34 SINGLE n 1.440 0.0102 1.440 0.0102 -893 C19 C20 DOUBLE y 1.383 0.0120 1.383 0.0120 -893 O22 C23 SINGLE n 1.424 0.0117 1.424 0.0117 -893 O27 C28 SINGLE n 1.424 0.0117 1.424 0.0117 -893 C34 N35 TRIPLE n 1.149 0.0200 1.149 0.0200 -893 O36 C37 SINGLE n 1.446 0.0106 1.446 0.0106 -893 C37 C7 SINGLE n 1.498 0.0164 1.498 0.0164 -893 C1 H1 SINGLE n 1.082 0.0130 0.944 0.0200 -893 C4 H4 SINGLE n 1.082 0.0130 0.945 0.0164 -893 C6 H6 SINGLE n 1.082 0.0130 0.942 0.0174 -893 C9 H91 SINGLE n 1.089 0.0100 0.980 0.0169 -893 C9 H92 SINGLE n 1.089 0.0100 0.980 0.0169 -893 N1 HN1 SINGLE n 1.016 0.0100 0.875 0.0200 -893 C19 H19 SINGLE n 1.082 0.0130 0.941 0.0168 -893 C20 H20 SINGLE n 1.082 0.0130 0.939 0.0148 -893 C23 H231 SINGLE n 1.089 0.0100 0.971 0.0157 -893 C23 H232 SINGLE n 1.089 0.0100 0.971 0.0157 -893 C23 H233 SINGLE n 1.089 0.0100 0.971 0.0157 -893 C28 H281 SINGLE n 1.089 0.0100 0.971 0.0157 -893 C28 H282 SINGLE n 1.089 0.0100 0.971 0.0157 -893 C28 H283 SINGLE n 1.089 0.0100 0.971 0.0157 -893 C37 H371 SINGLE n 1.089 0.0100 0.979 0.0127 -893 C37 H372 SINGLE n 1.089 0.0100 0.979 0.0127 -893 C7 H71 SINGLE n 1.089 0.0100 0.971 0.0156 -893 C7 H72 SINGLE n 1.089 0.0100 0.971 0.0156 -893 C7 H73 SINGLE n 1.089 0.0100 0.971 0.0156 +893 C1 C2 DOUBLE y 1.385 0.0100 1.385 0.0100 +893 C1 C6 SINGLE y 1.381 0.0132 1.381 0.0132 +893 C2 C3 SINGLE y 1.398 0.0100 1.398 0.0100 +893 C2 O27 SINGLE n 1.370 0.0173 1.370 0.0173 +893 C3 C4 DOUBLE y 1.390 0.0103 1.390 0.0103 +893 C3 C9 SINGLE n 1.504 0.0107 1.504 0.0107 +893 C4 C5 SINGLE y 1.384 0.0108 1.384 0.0108 +893 C5 C6 DOUBLE y 1.385 0.0121 1.385 0.0121 +893 C5 O22 SINGLE n 1.371 0.0100 1.371 0.0100 +893 C9 N1 SINGLE n 1.458 0.0100 1.458 0.0100 +893 N1 C8 SINGLE n 1.334 0.0100 1.334 0.0100 +893 C8 C14 SINGLE n 1.512 0.0158 1.512 0.0158 +893 C8 O1 DOUBLE n 1.230 0.0143 1.230 0.0143 +893 C14 N16 DOUBLE y 1.339 0.0100 1.339 0.0100 +893 C14 C20 SINGLE y 1.385 0.0100 1.385 0.0100 +893 N16 C17 SINGLE y 1.315 0.0100 1.315 0.0100 +893 C17 C18 DOUBLE y 1.407 0.0100 1.407 0.0100 +893 C17 O36 SINGLE n 1.345 0.0100 1.345 0.0100 +893 C18 C19 SINGLE y 1.399 0.0100 1.399 0.0100 +893 C18 C34 SINGLE n 1.434 0.0100 1.434 0.0100 +893 C19 C20 DOUBLE y 1.377 0.0100 1.377 0.0100 +893 O22 C23 SINGLE n 1.424 0.0142 1.424 0.0142 +893 O27 C28 SINGLE n 1.424 0.0142 1.424 0.0142 +893 C34 N35 TRIPLE n 1.143 0.0104 1.143 0.0104 +893 O36 C37 SINGLE n 1.450 0.0100 1.450 0.0100 +893 C37 C7 SINGLE n 1.496 0.0200 1.496 0.0200 +893 C1 H1 SINGLE n 1.085 0.0150 0.943 0.0178 +893 C4 H4 SINGLE n 1.085 0.0150 0.945 0.0144 +893 C6 H6 SINGLE n 1.085 0.0150 0.943 0.0190 +893 C9 H91 SINGLE n 1.092 0.0100 0.981 0.0141 +893 C9 H92 SINGLE n 1.092 0.0100 0.981 0.0141 +893 N1 HN1 SINGLE n 1.013 0.0120 0.870 0.0200 +893 C19 H19 SINGLE n 1.085 0.0150 0.943 0.0163 +893 C20 H20 SINGLE n 1.085 0.0150 0.933 0.0200 +893 C23 H231 SINGLE n 1.092 0.0100 0.971 0.0159 +893 C23 H232 SINGLE n 1.092 0.0100 0.971 0.0159 +893 C23 H233 SINGLE n 1.092 0.0100 0.971 0.0159 +893 C28 H281 SINGLE n 1.092 0.0100 0.971 0.0159 +893 C28 H282 SINGLE n 1.092 0.0100 0.971 0.0159 +893 C28 H283 SINGLE n 1.092 0.0100 0.971 0.0159 +893 C37 H371 SINGLE n 1.092 0.0100 0.979 0.0131 +893 C37 H372 SINGLE n 1.092 0.0100 0.979 0.0131 +893 C7 H71 SINGLE n 1.092 0.0100 0.971 0.0156 +893 C7 H72 SINGLE n 1.092 0.0100 0.971 0.0156 +893 C7 H73 SINGLE n 1.092 0.0100 0.971 0.0156 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -127,80 +177,81 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -893 C2 C1 C6 120.346 1.50 -893 C2 C1 H1 119.919 1.50 -893 C6 C1 H1 119.735 1.50 -893 C1 C2 C3 120.887 1.50 -893 C1 C2 O27 123.961 1.50 -893 C3 C2 O27 115.152 1.50 -893 C2 C3 C4 118.195 1.50 -893 C2 C3 C9 120.399 1.51 -893 C4 C3 C9 121.406 1.50 -893 C3 C4 C5 120.038 1.50 -893 C3 C4 H4 119.753 1.50 -893 C5 C4 H4 120.209 1.50 -893 C4 C5 C6 120.213 1.50 -893 C4 C5 O22 119.954 3.00 -893 C6 C5 O22 119.832 3.00 -893 C1 C6 C5 120.320 1.50 -893 C1 C6 H6 119.747 1.50 -893 C5 C6 H6 119.933 1.50 -893 C3 C9 N1 112.746 1.93 -893 C3 C9 H91 108.972 1.50 -893 C3 C9 H92 108.972 1.50 -893 N1 C9 H91 109.133 1.50 -893 N1 C9 H92 109.133 1.50 -893 H91 C9 H92 107.860 1.50 -893 C9 N1 C8 122.901 1.50 -893 C9 N1 HN1 118.660 1.50 -893 C8 N1 HN1 118.439 2.09 -893 N1 C8 C14 115.425 1.50 -893 N1 C8 O1 123.705 1.50 -893 C14 C8 O1 120.870 1.50 -893 C8 C14 N16 117.889 1.50 -893 C8 C14 C20 120.330 1.50 -893 N16 C14 C20 121.781 1.50 -893 C14 N16 C17 117.515 1.50 -893 N16 C17 C18 122.659 1.50 -893 N16 C17 O36 119.802 2.62 -893 C18 C17 O36 117.539 1.50 -893 C17 C18 C19 119.708 1.50 -893 C17 C18 C34 120.181 1.50 -893 C19 C18 C34 120.111 1.50 -893 C18 C19 C20 119.603 1.50 -893 C18 C19 H19 120.144 1.50 -893 C20 C19 H19 120.253 1.50 -893 C14 C20 C19 118.735 1.50 -893 C14 C20 H20 120.795 1.50 -893 C19 C20 H20 120.470 1.50 -893 C5 O22 C23 117.529 1.50 -893 O22 C23 H231 109.428 1.50 -893 O22 C23 H232 109.428 1.50 -893 O22 C23 H233 109.428 1.50 -893 H231 C23 H232 109.509 1.50 -893 H231 C23 H233 109.509 1.50 -893 H232 C23 H233 109.509 1.50 -893 C2 O27 C28 118.009 1.50 -893 O27 C28 H281 109.428 1.50 -893 O27 C28 H282 109.428 1.50 -893 O27 C28 H283 109.428 1.50 -893 H281 C28 H282 109.509 1.50 -893 H281 C28 H283 109.509 1.50 -893 H282 C28 H283 109.509 1.50 -893 C18 C34 N35 177.968 1.50 -893 C17 O36 C37 117.327 1.50 -893 O36 C37 C7 107.413 1.50 -893 O36 C37 H371 109.638 1.50 -893 O36 C37 H372 109.638 1.50 -893 C7 C37 H371 110.271 1.50 -893 C7 C37 H372 110.271 1.50 -893 H371 C37 H372 108.599 1.50 -893 C37 C7 H71 109.553 1.50 -893 C37 C7 H72 109.553 1.50 -893 C37 C7 H73 109.553 1.50 -893 H71 C7 H72 109.410 1.50 -893 H71 C7 H73 109.410 1.50 -893 H72 C7 H73 109.410 1.50 +893 C2 C1 C6 120.248 1.50 +893 C2 C1 H1 119.967 1.50 +893 C6 C1 H1 119.786 1.50 +893 C1 C2 C3 121.336 1.50 +893 C1 C2 O27 123.678 1.50 +893 C3 C2 O27 114.987 1.50 +893 C2 C3 C4 118.185 1.50 +893 C2 C3 C9 120.394 1.79 +893 C4 C3 C9 121.421 2.06 +893 C3 C4 C5 119.961 1.50 +893 C3 C4 H4 119.916 1.50 +893 C5 C4 H4 120.123 1.50 +893 C4 C5 C6 119.957 1.50 +893 C4 C5 O22 120.326 3.00 +893 C6 C5 O22 119.716 3.00 +893 C1 C6 C5 120.313 1.50 +893 C1 C6 H6 119.748 1.50 +893 C5 C6 H6 119.939 1.50 +893 C3 C9 N1 112.895 3.00 +893 C3 C9 H91 109.016 1.50 +893 C3 C9 H92 109.016 1.50 +893 N1 C9 H91 109.062 1.50 +893 N1 C9 H92 109.062 1.50 +893 H91 C9 H92 107.905 1.50 +893 C9 N1 C8 122.421 1.50 +893 C9 N1 HN1 118.658 3.00 +893 C8 N1 HN1 118.921 3.00 +893 N1 C8 C14 115.574 1.50 +893 N1 C8 O1 123.580 1.50 +893 C14 C8 O1 120.845 1.50 +893 C8 C14 N16 117.806 1.50 +893 C8 C14 C20 120.267 1.50 +893 N16 C14 C20 121.927 1.50 +893 C14 N16 C17 117.606 1.50 +893 N16 C17 C18 122.758 1.50 +893 N16 C17 O36 120.531 1.50 +893 C18 C17 O36 116.710 1.50 +893 C17 C18 C19 119.117 1.50 +893 C17 C18 C34 120.388 1.50 +893 C19 C18 C34 120.495 1.50 +893 C18 C19 C20 119.821 1.50 +893 C18 C19 H19 119.939 1.50 +893 C20 C19 H19 120.239 1.50 +893 C14 C20 C19 118.770 1.50 +893 C14 C20 H20 120.718 1.50 +893 C19 C20 H20 120.512 1.50 +893 C5 O22 C23 117.513 1.50 +893 O22 C23 H231 109.437 1.50 +893 O22 C23 H232 109.437 1.50 +893 O22 C23 H233 109.437 1.50 +893 H231 C23 H232 109.501 1.55 +893 H231 C23 H233 109.501 1.55 +893 H232 C23 H233 109.501 1.55 +893 C2 O27 C28 117.934 2.75 +893 O27 C28 H281 109.437 1.50 +893 O27 C28 H282 109.437 1.50 +893 O27 C28 H283 109.437 1.50 +893 H281 C28 H282 109.501 1.55 +893 H281 C28 H283 109.501 1.55 +893 H282 C28 H283 109.501 1.55 +893 C18 C34 N35 180.000 3.00 +893 C17 O36 C37 117.442 1.50 +893 O36 C37 C7 107.525 3.00 +893 O36 C37 H371 110.094 1.50 +893 O36 C37 H372 110.094 1.50 +893 C7 C37 H371 110.187 1.50 +893 C7 C37 H372 110.187 1.50 +893 H371 C37 H372 108.501 1.50 +893 C37 C7 H71 109.543 1.50 +893 C37 C7 H72 109.543 1.50 +893 C37 C7 H73 109.543 1.50 +893 H71 C7 H72 109.425 1.50 +893 H71 C7 H73 109.425 1.50 +893 H72 C7 H73 109.425 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -211,85 +262,105 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -893 const_18 C6 C1 C2 O27 180.000 10.0 2 -893 const_37 C2 C1 C6 C5 0.000 10.0 2 -893 const_sp2_sp2_4 O36 C17 N16 C14 180.000 5.0 2 -893 const_sp2_sp2_8 O36 C17 C18 C34 0.000 5.0 2 -893 sp2_sp2_13 N16 C17 O36 C37 180.000 5.0 2 -893 const_11 C34 C18 C19 C20 180.000 10.0 2 -893 other_tor_1 N35 C34 C18 C17 90.000 10.0 1 -893 const_13 C18 C19 C20 C14 0.000 10.0 2 -893 sp3_sp3_2 H231 C23 O22 C5 -60.000 10.0 3 -893 sp3_sp3_6 H281 C28 O27 C2 -60.000 10.0 3 -893 sp2_sp2_1 C1 C2 O27 C28 180.000 5.0 2 -893 const_24 O27 C2 C3 C9 0.000 10.0 2 -893 sp3_sp3_9 C7 C37 O36 C17 180.000 10.0 3 -893 sp3_sp3_12 O36 C37 C7 H71 180.000 10.0 3 -893 const_27 C9 C3 C4 C5 180.000 10.0 2 -893 sp2_sp3_2 C2 C3 C9 N1 -90.000 10.0 6 -893 const_30 C3 C4 C5 O22 180.000 10.0 2 -893 sp2_sp2_3 C4 C5 O22 C23 180.000 5.0 2 -893 const_35 O22 C5 C6 C1 180.000 10.0 2 -893 sp2_sp3_8 C8 N1 C9 C3 120.000 10.0 6 -893 sp2_sp2_7 O1 C8 N1 C9 0.000 5.0 2 -893 sp2_sp2_11 N16 C14 C8 N1 0.000 5.0 2 -893 const_sp2_sp2_2 C8 C14 N16 C17 180.000 5.0 2 -893 const_43 C8 C14 C20 C19 180.000 10.0 2 +893 const_0 C6 C1 C2 O27 180.000 0.0 1 +893 const_1 C2 C1 C6 C5 0.000 0.0 1 +893 const_2 O36 C17 N16 C14 180.000 0.0 1 +893 const_3 O36 C17 C18 C34 0.000 0.0 1 +893 sp2_sp2_1 N16 C17 O36 C37 180.000 5.0 2 +893 const_4 C34 C18 C19 C20 180.000 0.0 1 +893 const_5 C18 C19 C20 C14 0.000 0.0 1 +893 sp2_sp3_1 H231 C23 O22 C5 -60.000 20.0 3 +893 sp2_sp3_2 H281 C28 O27 C2 -60.000 20.0 3 +893 sp2_sp2_2 C1 C2 O27 C28 180.000 5.0 2 +893 const_6 O27 C2 C3 C9 0.000 0.0 1 +893 sp2_sp3_3 C7 C37 O36 C17 180.000 20.0 3 +893 sp3_sp3_1 O36 C37 C7 H71 180.000 10.0 3 +893 const_7 C9 C3 C4 C5 180.000 0.0 1 +893 sp2_sp3_4 C2 C3 C9 N1 -90.000 20.0 6 +893 const_8 C3 C4 C5 O22 180.000 0.0 1 +893 sp2_sp2_3 C4 C5 O22 C23 180.000 5.0 2 +893 const_9 O22 C5 C6 C1 180.000 0.0 1 +893 sp2_sp3_5 C8 N1 C9 C3 120.000 20.0 6 +893 sp2_sp2_4 O1 C8 N1 C9 0.000 5.0 2 +893 sp2_sp2_5 N16 C14 C8 N1 0.000 5.0 2 +893 const_10 C8 C14 N16 C17 180.000 0.0 1 +893 const_11 C8 C14 C20 C19 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -893 plan-1 C1 0.020 -893 plan-1 C2 0.020 -893 plan-1 C3 0.020 -893 plan-1 C4 0.020 -893 plan-1 C5 0.020 -893 plan-1 C6 0.020 -893 plan-1 C9 0.020 -893 plan-1 H1 0.020 -893 plan-1 H4 0.020 -893 plan-1 H6 0.020 -893 plan-1 O22 0.020 -893 plan-1 O27 0.020 -893 plan-2 C14 0.020 -893 plan-2 C17 0.020 -893 plan-2 C18 0.020 -893 plan-2 C19 0.020 -893 plan-2 C20 0.020 -893 plan-2 C34 0.020 -893 plan-2 C8 0.020 -893 plan-2 H19 0.020 -893 plan-2 H20 0.020 -893 plan-2 N16 0.020 -893 plan-2 O36 0.020 -893 plan-3 C8 0.020 -893 plan-3 C9 0.020 -893 plan-3 HN1 0.020 -893 plan-3 N1 0.020 -893 plan-4 C14 0.020 -893 plan-4 C8 0.020 -893 plan-4 N1 0.020 -893 plan-4 O1 0.020 +893 plan-1 C1 0.020 +893 plan-1 C2 0.020 +893 plan-1 C3 0.020 +893 plan-1 C4 0.020 +893 plan-1 C5 0.020 +893 plan-1 C6 0.020 +893 plan-1 C9 0.020 +893 plan-1 H1 0.020 +893 plan-1 H4 0.020 +893 plan-1 H6 0.020 +893 plan-1 O22 0.020 +893 plan-1 O27 0.020 +893 plan-2 C14 0.020 +893 plan-2 C17 0.020 +893 plan-2 C18 0.020 +893 plan-2 C19 0.020 +893 plan-2 C20 0.020 +893 plan-2 C34 0.020 +893 plan-2 C8 0.020 +893 plan-2 H19 0.020 +893 plan-2 H20 0.020 +893 plan-2 N16 0.020 +893 plan-2 O36 0.020 +893 plan-3 C8 0.020 +893 plan-3 C9 0.020 +893 plan-3 HN1 0.020 +893 plan-3 N1 0.020 +893 plan-4 C14 0.020 +893 plan-4 C8 0.020 +893 plan-4 N1 0.020 +893 plan-4 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +893 ring-1 C1 YES +893 ring-1 C2 YES +893 ring-1 C3 YES +893 ring-1 C4 YES +893 ring-1 C5 YES +893 ring-1 C6 YES +893 ring-2 C14 YES +893 ring-2 N16 YES +893 ring-2 C17 YES +893 ring-2 C18 YES +893 ring-2 C19 YES +893 ring-2 C20 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -893 SMILES ACDLabs 10.04 O=C(c1nc(OCC)c(C#N)cc1)NCc2cc(OC)ccc2OC -893 SMILES_CANONICAL CACTVS 3.341 CCOc1nc(ccc1C#N)C(=O)NCc2cc(OC)ccc2OC -893 SMILES CACTVS 3.341 CCOc1nc(ccc1C#N)C(=O)NCc2cc(OC)ccc2OC -893 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOc1c(ccc(n1)C(=O)NCc2cc(ccc2OC)OC)C#N -893 SMILES "OpenEye OEToolkits" 1.5.0 CCOc1c(ccc(n1)C(=O)NCc2cc(ccc2OC)OC)C#N -893 InChI InChI 1.03 InChI=1S/C18H19N3O4/c1-4-25-18-12(10-19)5-7-15(21-18)17(22)20-11-13-9-14(23-2)6-8-16(13)24-3/h5-9H,4,11H2,1-3H3,(H,20,22) -893 InChIKey InChI 1.03 VEGKZYFYGCWXMN-UHFFFAOYSA-N +893 SMILES ACDLabs 10.04 "O=C(c1nc(OCC)c(C#N)cc1)NCc2cc(OC)ccc2OC" +893 SMILES_CANONICAL CACTVS 3.341 "CCOc1nc(ccc1C#N)C(=O)NCc2cc(OC)ccc2OC" +893 SMILES CACTVS 3.341 "CCOc1nc(ccc1C#N)C(=O)NCc2cc(OC)ccc2OC" +893 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCOc1c(ccc(n1)C(=O)NCc2cc(ccc2OC)OC)C#N" +893 SMILES "OpenEye OEToolkits" 1.5.0 "CCOc1c(ccc(n1)C(=O)NCc2cc(ccc2OC)OC)C#N" +893 InChI InChI 1.03 "InChI=1S/C18H19N3O4/c1-4-25-18-12(10-19)5-7-15(21-18)17(22)20-11-13-9-14(23-2)6-8-16(13)24-3/h5-9H,4,11H2,1-3H3,(H,20,22)" +893 InChIKey InChI 1.03 VEGKZYFYGCWXMN-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -893 acedrg 243 "dictionary generator" -893 acedrg_database 11 "data source" -893 rdkit 2017.03.2 "Chemoinformatics tool" -893 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +893 acedrg 326 "dictionary generator" +893 acedrg_database 12 "data source" +893 rdkit 2023.03.3 "Chemoinformatics tool" +893 servalcat 0.4.120 'optimization tool' diff --git a/8/89I.cif b/8/89I.cif index 0083a769d..3ca56857a 100644 --- a/8/89I.cif +++ b/8/89I.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,140 +7,201 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -89I 89I 5-[4-(DIMETHYLAMINO)PHENYL]-6-[(6-MORPHOLIN-4-YLPYRIDIN-3-YL)ETHYNYL]PYRIMIDIN-4-AMINE NON-POLYMER 54 30 . -# +89I 89I "5-[4-(DIMETHYLAMINO)PHENYL]-6-[(6-MORPHOLIN-4-YLPYRIDIN-3-YL)ETHYNYL]PYRIMIDIN-4-AMINE" NON-POLYMER 54 30 . + data_comp_89I -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -89I C1 C CR16 0 5.246 -3.272 29.940 -89I N2 N NRD6 0 4.437 -3.143 28.877 -89I C3 C CR6 0 5.000 -2.870 27.685 -89I C4 C CR6 0 6.410 -2.726 27.568 -89I C5 C CR6 0 7.187 -2.880 28.754 -89I N6 N NRD6 0 6.578 -3.155 29.937 -89I C8 C CR6 0 7.051 -2.423 26.259 -89I C9 C CR16 0 7.455 -1.127 25.937 -89I C10 C CR16 0 8.043 -0.831 24.718 -89I C11 C CR6 0 8.250 -1.840 23.748 -89I C12 C CR16 0 7.833 -3.150 24.079 -89I C13 C CR16 0 7.246 -3.421 25.304 -89I C18 C CR16 0 1.355 -2.188 24.381 -89I N19 N NRD6 0 0.598 -2.040 23.289 -89I C20 C CR6 0 1.172 -2.174 22.076 -89I C21 C CR16 0 2.541 -2.461 21.937 -89I C22 C CR16 0 3.306 -2.606 23.083 -89I C23 C CR6 0 2.723 -2.473 24.340 -89I C27 C CH2 0 0.637 -1.100 19.886 -89I C28 C CH2 0 0.551 -1.816 18.556 -89I O29 O O2 0 -0.236 -3.006 18.597 -89I C30 C CH2 0 -1.366 -2.854 19.452 -89I C31 C CH2 0 -0.954 -2.690 20.895 -89I N32 N NR6 0 0.343 -2.012 20.998 -89I C41 C CSP 0 4.132 -2.733 26.548 -89I C42 C CSP 0 3.473 -2.616 25.555 -89I N43 N N 0 8.830 -1.559 22.536 -89I C44 C CH3 0 8.246 -2.034 21.296 -89I C48 C CH3 0 10.046 -0.775 22.447 -89I N52 N NH2 0 8.517 -2.768 28.775 -89I H1 H H 0 4.840 -3.463 30.773 -89I H9 H H 0 7.329 -0.434 26.565 -89I H10 H H 0 8.309 0.052 24.531 -89I H12 H H 0 7.955 -3.847 23.457 -89I H13 H H 0 6.977 -4.304 25.498 -89I H18 H H 0 0.947 -2.094 25.222 -89I H21 H H 0 2.938 -2.551 21.084 -89I H22 H H 0 4.228 -2.799 23.008 -89I H271 H H 0 1.537 -0.720 19.993 -89I H272 H H 0 -0.006 -0.357 19.897 -89I H281 H H 0 0.167 -1.206 17.892 -89I H282 H H 0 1.456 -2.047 18.261 -89I H301 H H 0 -1.936 -3.647 19.370 -89I H302 H H 0 -1.890 -2.074 19.170 -89I H311 H H 0 -0.896 -3.575 21.321 -89I H312 H H 0 -1.635 -2.167 21.374 -89I H441 H H 0 7.291 -2.172 21.411 -89I H442 H H 0 8.662 -2.873 21.040 -89I H443 H H 0 8.391 -1.378 20.594 -89I H481 H H 0 10.555 -0.860 23.271 -89I H482 H H 0 9.821 0.159 22.305 -89I H483 H H 0 10.586 -1.091 21.704 -89I H521 H H 0 8.896 -2.170 29.292 -89I H522 H H 0 9.006 -3.293 28.271 +89I C1 C1 C CR16 0 -1.044 5.207 3.485 +89I N2 N2 N N20 0 -0.227 4.267 3.025 +89I C3 C3 C CR6 0 -0.732 3.372 2.162 +89I C4 C4 C CR6 0 -2.095 3.339 1.797 +89I C5 C5 C CR6 0 -2.868 4.417 2.343 +89I N6 N6 N N20 0 -2.330 5.327 3.182 +89I C8 C8 C CR6 0 -2.627 2.330 0.816 +89I C9 C9 C CR16 0 -2.021 2.117 -0.420 +89I C10 C10 C CR16 0 -2.518 1.216 -1.343 +89I C11 C11 C CR6 0 -3.719 0.488 -1.128 +89I C12 C12 C CR16 0 -4.349 0.763 0.116 +89I C13 C13 C CR16 0 -3.835 1.669 1.024 +89I C18 C18 C CR16 0 3.086 0.350 1.111 +89I N19 N19 N N20 0 3.890 -0.592 0.612 +89I C20 C20 C CR6 0 3.419 -1.495 -0.273 +89I C21 C21 C CR16 0 2.059 -1.404 -0.698 +89I C22 C22 C CR16 0 1.250 -0.421 -0.166 +89I C23 C23 C CR6 0 1.749 0.485 0.756 +89I C27 C27 C CH2 0 3.998 -3.657 -1.533 +89I C28 C28 C CH2 0 4.625 -4.878 -0.898 +89I O29 O29 O O2 0 6.034 -4.724 -0.694 +89I C30 C30 C CH2 0 6.368 -3.544 0.043 +89I C31 C31 C CH2 0 5.791 -2.298 -0.590 +89I N32 N32 N NH0 0 4.337 -2.450 -0.761 +89I C41 C41 C CSP 0 0.197 2.368 1.731 +89I C42 C42 C CSP 0 0.932 1.520 1.318 +89I N43 N43 N NH0 0 -4.260 -0.433 -2.061 +89I C44 C44 C CH3 0 -5.487 -1.199 -1.800 +89I C48 C48 C CH3 0 -3.682 -0.735 -3.383 +89I N52 N52 N NH2 0 -4.177 4.622 2.071 +89I H1 H1 H H 0 -0.684 5.848 4.078 +89I H9 H9 H H 0 -1.215 2.562 -0.618 +89I H10 H10 H H 0 -2.038 1.097 -2.136 +89I H12 H12 H H 0 -5.148 0.323 0.337 +89I H13 H13 H H 0 -4.290 1.798 1.840 +89I H18 H18 H H 0 3.441 0.956 1.735 +89I H21 H21 H H 0 1.696 -2.007 -1.321 +89I H22 H22 H H 0 0.346 -0.366 -0.438 +89I H271 H271 H H 0 3.028 -3.783 -1.567 +89I H272 H272 H H 0 4.322 -3.563 -2.457 +89I H281 H281 H H 0 4.473 -5.651 -1.479 +89I H282 H282 H H 0 4.187 -5.057 -0.039 +89I H301 H301 H H 0 7.343 -3.460 0.082 +89I H302 H302 H H 0 6.035 -3.625 0.962 +89I H311 H311 H H 0 6.214 -2.150 -1.465 +89I H312 H312 H H 0 5.997 -1.525 -0.024 +89I H441 H441 H H 0 -5.407 -1.675 -0.954 +89I H442 H442 H H 0 -5.643 -1.857 -2.504 +89I H443 H443 H H 0 -6.248 -0.593 -1.760 +89I H481 H481 H H 0 -2.910 -0.187 -3.563 +89I H482 H482 H H 0 -4.341 -0.564 -4.082 +89I H483 H483 H H 0 -3.409 -1.671 -3.420 +89I H521 H521 H H 0 -4.616 5.243 2.507 +89I H522 H522 H H 0 -4.592 4.209 1.429 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +89I C1 C[6a](N[6a]C[6a])2(H){1|C<2>,1|C<3>,1|N<3>} +89I N2 N[6a](C[6a]C[6a]C)(C[6a]N[6a]H){2|C<3>} +89I C3 C[6a](C[6a]C[6a]2)(N[6a]C[6a])(CC){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +89I C4 C[6a](C[6a]C[6a]2)(C[6a]N[6a]C)(C[6a]N[6a]N){2|H<1>,3|C<3>} +89I C5 C[6a](C[6a]C[6a]2)(N[6a]C[6a])(NHH){1|C<2>,1|H<1>,1|N<2>,2|C<3>} +89I N6 N[6a](C[6a]C[6a]N)(C[6a]N[6a]H){2|C<3>} +89I C8 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<2>,1|C<3>,1|N<3>,2|H<1>,2|N<2>} +89I C9 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +89I C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +89I C11 C[6a](C[6a]C[6a]H)2(NCC){1|C<3>,2|H<1>} +89I C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +89I C13 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +89I C18 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +89I N19 N[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +89I C20 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(N[6]C[6]2){1|C<3>,2|C<4>,6|H<1>} +89I C21 C[6a](C[6a]N[6a]N[6])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,2|C<4>} +89I C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>} +89I C23 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CC){1|C<3>,1|H<1>} +89I C27 C[6](N[6]C[6a]C[6])(C[6]O[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,2|H<1>} +89I C28 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +89I O29 O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +89I C30 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +89I C31 C[6](N[6]C[6a]C[6])(C[6]O[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,2|H<1>} +89I N32 N[6](C[6a]C[6a]N[6a])(C[6]C[6]HH)2{1|O<2>,2|C<3>,5|H<1>} +89I C41 C(C[6a]C[6a]N[6a])(CC[6a]) +89I C42 C(C[6a]C[6a]2)(CC[6a]) +89I N43 N(C[6a]C[6a]2)(CH3)2 +89I C44 C(NC[6a]C)(H)3 +89I C48 C(NC[6a]C)(H)3 +89I N52 N(C[6a]C[6a]N[6a])(H)2 +89I H1 H(C[6a]N[6a]2) +89I H9 H(C[6a]C[6a]2) +89I H10 H(C[6a]C[6a]2) +89I H12 H(C[6a]C[6a]2) +89I H13 H(C[6a]C[6a]2) +89I H18 H(C[6a]C[6a]N[6a]) +89I H21 H(C[6a]C[6a]2) +89I H22 H(C[6a]C[6a]2) +89I H271 H(C[6]C[6]N[6]H) +89I H272 H(C[6]C[6]N[6]H) +89I H281 H(C[6]C[6]O[6]H) +89I H282 H(C[6]C[6]O[6]H) +89I H301 H(C[6]C[6]O[6]H) +89I H302 H(C[6]C[6]O[6]H) +89I H311 H(C[6]C[6]N[6]H) +89I H312 H(C[6]C[6]N[6]H) +89I H441 H(CHHN) +89I H442 H(CHHN) +89I H443 H(CHHN) +89I H481 H(CHHN) +89I H482 H(CHHN) +89I H483 H(CHHN) +89I H521 H(NC[6a]H) +89I H522 H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -89I C1 N2 DOUBLE y 1.332 0.0127 1.332 0.0127 -89I C1 N6 SINGLE y 1.329 0.0101 1.329 0.0101 -89I N2 C3 SINGLE y 1.340 0.0151 1.340 0.0151 -89I C3 C41 SINGLE n 1.436 0.0100 1.436 0.0100 -89I C3 C4 DOUBLE y 1.417 0.0200 1.417 0.0200 -89I C4 C8 SINGLE n 1.487 0.0100 1.487 0.0100 -89I C4 C5 SINGLE y 1.419 0.0196 1.419 0.0196 -89I C5 N52 SINGLE n 1.334 0.0147 1.334 0.0147 -89I C5 N6 DOUBLE y 1.351 0.0123 1.351 0.0123 -89I C8 C13 SINGLE y 1.392 0.0100 1.392 0.0100 -89I C8 C9 DOUBLE y 1.392 0.0100 1.392 0.0100 -89I C9 C10 SINGLE y 1.382 0.0100 1.382 0.0100 -89I C10 C11 DOUBLE y 1.409 0.0111 1.409 0.0111 -89I C11 N43 SINGLE n 1.369 0.0106 1.369 0.0106 -89I C11 C12 SINGLE y 1.409 0.0111 1.409 0.0111 -89I C12 C13 DOUBLE y 1.382 0.0100 1.382 0.0100 -89I C18 N19 DOUBLE y 1.333 0.0100 1.333 0.0100 -89I C18 C23 SINGLE y 1.394 0.0100 1.394 0.0100 -89I N19 C20 SINGLE y 1.345 0.0100 1.345 0.0100 -89I C20 N32 SINGLE n 1.366 0.0103 1.366 0.0103 -89I C20 C21 DOUBLE y 1.402 0.0100 1.402 0.0100 -89I C21 C22 SINGLE y 1.382 0.0100 1.382 0.0100 -89I C22 C23 DOUBLE y 1.388 0.0100 1.388 0.0100 -89I C23 C42 SINGLE n 1.435 0.0100 1.435 0.0100 -89I C27 C28 SINGLE n 1.508 0.0100 1.508 0.0100 -89I C27 N32 SINGLE n 1.462 0.0100 1.462 0.0100 -89I C28 O29 SINGLE n 1.423 0.0105 1.423 0.0105 -89I O29 C30 SINGLE n 1.423 0.0105 1.423 0.0105 -89I C30 C31 SINGLE n 1.508 0.0100 1.508 0.0100 -89I C31 N32 SINGLE n 1.462 0.0100 1.462 0.0100 -89I C41 C42 TRIPLE n 1.197 0.0100 1.197 0.0100 -89I N43 C44 SINGLE n 1.447 0.0119 1.447 0.0119 -89I N43 C48 SINGLE n 1.447 0.0119 1.447 0.0119 -89I C1 H1 SINGLE n 1.082 0.0130 0.946 0.0165 -89I C9 H9 SINGLE n 1.082 0.0130 0.943 0.0154 -89I C10 H10 SINGLE n 1.082 0.0130 0.942 0.0198 -89I C12 H12 SINGLE n 1.082 0.0130 0.942 0.0198 -89I C13 H13 SINGLE n 1.082 0.0130 0.943 0.0154 -89I C18 H18 SINGLE n 1.082 0.0130 0.939 0.0164 -89I C21 H21 SINGLE n 1.082 0.0130 0.945 0.0127 -89I C22 H22 SINGLE n 1.082 0.0130 0.945 0.0100 -89I C27 H271 SINGLE n 1.089 0.0100 0.983 0.0140 -89I C27 H272 SINGLE n 1.089 0.0100 0.983 0.0140 -89I C28 H281 SINGLE n 1.089 0.0100 0.980 0.0155 -89I C28 H282 SINGLE n 1.089 0.0100 0.980 0.0155 -89I C30 H301 SINGLE n 1.089 0.0100 0.980 0.0155 -89I C30 H302 SINGLE n 1.089 0.0100 0.980 0.0155 -89I C31 H311 SINGLE n 1.089 0.0100 0.983 0.0140 -89I C31 H312 SINGLE n 1.089 0.0100 0.983 0.0140 -89I C44 H441 SINGLE n 1.089 0.0100 0.971 0.0181 -89I C44 H442 SINGLE n 1.089 0.0100 0.971 0.0181 -89I C44 H443 SINGLE n 1.089 0.0100 0.971 0.0181 -89I C48 H481 SINGLE n 1.089 0.0100 0.971 0.0181 -89I C48 H482 SINGLE n 1.089 0.0100 0.971 0.0181 -89I C48 H483 SINGLE n 1.089 0.0100 0.971 0.0181 -89I N52 H521 SINGLE n 1.016 0.0100 0.877 0.0200 -89I N52 H522 SINGLE n 1.016 0.0100 0.877 0.0200 +89I C1 N2 DOUBLE y 1.332 0.0131 1.332 0.0131 +89I C1 N6 SINGLE y 1.328 0.0100 1.328 0.0100 +89I N2 C3 SINGLE y 1.344 0.0124 1.344 0.0124 +89I C3 C41 SINGLE n 1.433 0.0100 1.433 0.0100 +89I C3 C4 DOUBLE y 1.386 0.0200 1.386 0.0200 +89I C4 C8 SINGLE n 1.493 0.0100 1.493 0.0100 +89I C4 C5 SINGLE y 1.417 0.0135 1.417 0.0135 +89I C5 N52 SINGLE n 1.348 0.0100 1.348 0.0100 +89I C5 N6 DOUBLE y 1.345 0.0132 1.345 0.0132 +89I C8 C13 SINGLE y 1.393 0.0106 1.393 0.0106 +89I C8 C9 DOUBLE y 1.393 0.0106 1.393 0.0106 +89I C9 C10 SINGLE y 1.382 0.0100 1.382 0.0100 +89I C10 C11 DOUBLE y 1.405 0.0126 1.405 0.0126 +89I C11 N43 SINGLE n 1.372 0.0133 1.372 0.0133 +89I C11 C12 SINGLE y 1.405 0.0126 1.405 0.0126 +89I C12 C13 DOUBLE y 1.382 0.0100 1.382 0.0100 +89I C18 N19 DOUBLE y 1.334 0.0106 1.334 0.0106 +89I C18 C23 SINGLE y 1.393 0.0147 1.393 0.0147 +89I N19 C20 SINGLE y 1.344 0.0100 1.344 0.0100 +89I C20 N32 SINGLE n 1.374 0.0141 1.374 0.0141 +89I C20 C21 DOUBLE y 1.397 0.0200 1.397 0.0200 +89I C21 C22 SINGLE y 1.381 0.0100 1.381 0.0100 +89I C22 C23 DOUBLE y 1.389 0.0100 1.389 0.0100 +89I C23 C42 SINGLE n 1.433 0.0100 1.433 0.0100 +89I C27 C28 SINGLE n 1.506 0.0123 1.506 0.0123 +89I C27 N32 SINGLE n 1.458 0.0100 1.458 0.0100 +89I C28 O29 SINGLE n 1.423 0.0108 1.423 0.0108 +89I O29 C30 SINGLE n 1.423 0.0108 1.423 0.0108 +89I C30 C31 SINGLE n 1.506 0.0123 1.506 0.0123 +89I C31 N32 SINGLE n 1.458 0.0100 1.458 0.0100 +89I C41 C42 TRIPLE n 1.196 0.0100 1.196 0.0100 +89I N43 C44 SINGLE n 1.448 0.0137 1.448 0.0137 +89I N43 C48 SINGLE n 1.448 0.0137 1.448 0.0137 +89I C1 H1 SINGLE n 1.085 0.0150 0.944 0.0147 +89I C9 H9 SINGLE n 1.085 0.0150 0.943 0.0149 +89I C10 H10 SINGLE n 1.085 0.0150 0.942 0.0189 +89I C12 H12 SINGLE n 1.085 0.0150 0.942 0.0189 +89I C13 H13 SINGLE n 1.085 0.0150 0.943 0.0149 +89I C18 H18 SINGLE n 1.085 0.0150 0.939 0.0135 +89I C21 H21 SINGLE n 1.085 0.0150 0.944 0.0200 +89I C22 H22 SINGLE n 1.085 0.0150 0.945 0.0100 +89I C27 H271 SINGLE n 1.092 0.0100 0.982 0.0129 +89I C27 H272 SINGLE n 1.092 0.0100 0.982 0.0129 +89I C28 H281 SINGLE n 1.092 0.0100 0.979 0.0170 +89I C28 H282 SINGLE n 1.092 0.0100 0.979 0.0170 +89I C30 H301 SINGLE n 1.092 0.0100 0.979 0.0170 +89I C30 H302 SINGLE n 1.092 0.0100 0.979 0.0170 +89I C31 H311 SINGLE n 1.092 0.0100 0.982 0.0129 +89I C31 H312 SINGLE n 1.092 0.0100 0.982 0.0129 +89I C44 H441 SINGLE n 1.092 0.0100 0.973 0.0189 +89I C44 H442 SINGLE n 1.092 0.0100 0.973 0.0189 +89I C44 H443 SINGLE n 1.092 0.0100 0.973 0.0189 +89I C48 H481 SINGLE n 1.092 0.0100 0.973 0.0189 +89I C48 H482 SINGLE n 1.092 0.0100 0.973 0.0189 +89I C48 H483 SINGLE n 1.092 0.0100 0.973 0.0189 +89I N52 H521 SINGLE n 1.013 0.0120 0.875 0.0200 +89I N52 H522 SINGLE n 1.013 0.0120 0.875 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -149,102 +209,103 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -89I N2 C1 N6 125.088 1.50 -89I N2 C1 H1 117.726 1.50 -89I N6 C1 H1 117.186 1.50 -89I C1 N2 C3 117.081 1.63 -89I N2 C3 C41 117.488 1.50 -89I N2 C3 C4 121.410 1.53 -89I C41 C3 C4 121.103 1.50 -89I C3 C4 C8 121.233 1.50 -89I C3 C4 C5 119.506 1.50 -89I C8 C4 C5 119.261 2.60 -89I C4 C5 N52 122.387 2.14 -89I C4 C5 N6 120.670 1.50 -89I N52 C5 N6 116.944 1.55 -89I C1 N6 C5 116.246 1.50 -89I C4 C8 C13 121.172 1.52 -89I C4 C8 C9 121.172 1.52 -89I C13 C8 C9 117.655 1.50 -89I C8 C9 C10 121.490 1.50 -89I C8 C9 H9 119.386 1.50 -89I C10 C9 H9 119.124 1.50 -89I C9 C10 C11 120.874 1.50 -89I C9 C10 H10 119.760 1.50 -89I C11 C10 H10 119.366 1.50 -89I C10 C11 N43 121.191 1.50 -89I C10 C11 C12 117.619 1.50 -89I N43 C11 C12 121.191 1.50 -89I C11 C12 C13 120.874 1.50 -89I C11 C12 H12 119.366 1.50 -89I C13 C12 H12 119.760 1.50 -89I C8 C13 C12 121.490 1.50 -89I C8 C13 H13 119.386 1.50 -89I C12 C13 H13 119.124 1.50 -89I N19 C18 C23 123.264 1.50 -89I N19 C18 H18 118.484 1.50 -89I C23 C18 H18 118.251 1.50 -89I C18 N19 C20 118.286 1.50 -89I N19 C20 N32 116.141 1.50 -89I N19 C20 C21 122.253 1.71 -89I N32 C20 C21 121.606 1.50 -89I C20 C21 C22 118.837 1.50 -89I C20 C21 H21 120.997 1.50 -89I C22 C21 H21 120.165 1.50 -89I C21 C22 C23 120.369 1.50 -89I C21 C22 H22 119.617 1.50 -89I C23 C22 H22 120.013 1.50 -89I C18 C23 C22 116.990 1.50 -89I C18 C23 C42 120.635 1.50 -89I C22 C23 C42 122.375 1.50 -89I C28 C27 N32 109.434 1.50 -89I C28 C27 H271 109.720 1.50 -89I C28 C27 H272 109.720 1.50 -89I N32 C27 H271 109.706 1.50 -89I N32 C27 H272 109.706 1.50 -89I H271 C27 H272 108.247 1.50 -89I C27 C28 O29 111.654 1.50 -89I C27 C28 H281 109.316 1.50 -89I C27 C28 H282 109.316 1.50 -89I O29 C28 H281 109.195 1.50 -89I O29 C28 H282 109.195 1.50 -89I H281 C28 H282 108.175 1.50 -89I C28 O29 C30 109.829 1.50 -89I O29 C30 C31 111.654 1.50 -89I O29 C30 H301 109.195 1.50 -89I O29 C30 H302 109.195 1.50 -89I C31 C30 H301 109.316 1.50 -89I C31 C30 H302 109.316 1.50 -89I H301 C30 H302 108.175 1.50 -89I C30 C31 N32 109.434 1.50 -89I C30 C31 H311 109.720 1.50 -89I C30 C31 H312 109.720 1.50 -89I N32 C31 H311 109.706 1.50 -89I N32 C31 H312 109.706 1.50 -89I H311 C31 H312 108.247 1.50 -89I C20 N32 C27 123.295 1.63 -89I C20 N32 C31 123.295 1.63 -89I C27 N32 C31 113.410 1.54 -89I C3 C41 C42 177.014 1.57 -89I C23 C42 C41 180.000 3.00 -89I C11 N43 C44 121.018 1.50 -89I C11 N43 C48 121.018 1.50 -89I C44 N43 C48 117.963 1.50 -89I N43 C44 H441 109.662 1.50 -89I N43 C44 H442 109.662 1.50 -89I N43 C44 H443 109.662 1.50 -89I H441 C44 H442 109.352 1.56 -89I H441 C44 H443 109.352 1.56 -89I H442 C44 H443 109.352 1.56 -89I N43 C48 H481 109.662 1.50 -89I N43 C48 H482 109.662 1.50 -89I N43 C48 H483 109.662 1.50 -89I H481 C48 H482 109.352 1.56 -89I H481 C48 H483 109.352 1.56 -89I H482 C48 H483 109.352 1.56 -89I C5 N52 H521 119.797 1.61 -89I C5 N52 H522 119.797 1.61 -89I H521 N52 H522 120.406 1.85 +89I N2 C1 N6 125.204 1.50 +89I N2 C1 H1 117.704 1.50 +89I N6 C1 H1 117.091 2.55 +89I C1 N2 C3 117.076 3.00 +89I N2 C3 C41 116.496 1.67 +89I N2 C3 C4 123.449 1.50 +89I C41 C3 C4 120.055 2.34 +89I C3 C4 C8 122.458 1.50 +89I C3 C4 C5 116.780 1.62 +89I C8 C4 C5 120.762 3.00 +89I C4 C5 N52 121.413 1.50 +89I C4 C5 N6 121.134 2.83 +89I N52 C5 N6 117.453 2.17 +89I C1 N6 C5 116.356 1.50 +89I C4 C8 C13 121.178 1.50 +89I C4 C8 C9 121.178 1.50 +89I C13 C8 C9 117.644 1.50 +89I C8 C9 C10 121.467 1.50 +89I C8 C9 H9 119.418 1.50 +89I C10 C9 H9 119.116 1.50 +89I C9 C10 C11 120.962 1.50 +89I C9 C10 H10 119.674 1.50 +89I C11 C10 H10 119.364 1.50 +89I C10 C11 N43 121.251 1.50 +89I C10 C11 C12 117.498 2.01 +89I N43 C11 C12 121.251 1.50 +89I C11 C12 C13 120.962 1.50 +89I C11 C12 H12 119.364 1.50 +89I C13 C12 H12 119.674 1.50 +89I C8 C13 C12 121.467 1.50 +89I C8 C13 H13 119.418 1.50 +89I C12 C13 H13 119.116 1.50 +89I N19 C18 C23 122.945 1.50 +89I N19 C18 H18 118.697 1.50 +89I C23 C18 H18 118.357 1.50 +89I C18 N19 C20 118.262 1.50 +89I N19 C20 N32 116.010 1.50 +89I N19 C20 C21 122.828 3.00 +89I N32 C20 C21 121.162 1.58 +89I C20 C21 C22 118.641 1.50 +89I C20 C21 H21 121.193 1.50 +89I C22 C21 H21 120.166 1.50 +89I C21 C22 C23 120.340 1.50 +89I C21 C22 H22 119.653 1.50 +89I C23 C22 H22 120.007 1.50 +89I C18 C23 C22 116.984 1.50 +89I C18 C23 C42 120.660 1.93 +89I C22 C23 C42 122.356 1.50 +89I C28 C27 N32 109.540 1.50 +89I C28 C27 H271 109.739 1.50 +89I C28 C27 H272 109.739 1.50 +89I N32 C27 H271 109.724 1.50 +89I N32 C27 H272 109.724 1.50 +89I H271 C27 H272 108.263 1.50 +89I C27 C28 O29 111.667 1.50 +89I C27 C28 H281 109.304 1.50 +89I C27 C28 H282 109.304 1.50 +89I O29 C28 H281 109.192 1.50 +89I O29 C28 H282 109.192 1.50 +89I H281 C28 H282 108.237 1.54 +89I C28 O29 C30 109.840 1.50 +89I O29 C30 C31 111.667 1.50 +89I O29 C30 H301 109.192 1.50 +89I O29 C30 H302 109.192 1.50 +89I C31 C30 H301 109.304 1.50 +89I C31 C30 H302 109.304 1.50 +89I H301 C30 H302 108.237 1.54 +89I C30 C31 N32 109.540 1.50 +89I C30 C31 H311 109.739 1.50 +89I C30 C31 H312 109.739 1.50 +89I N32 C31 H311 109.724 1.50 +89I N32 C31 H312 109.724 1.50 +89I H311 C31 H312 108.263 1.50 +89I C20 N32 C27 123.073 3.00 +89I C20 N32 C31 123.073 3.00 +89I C27 N32 C31 113.854 1.51 +89I C3 C41 C42 180.000 3.00 +89I C23 C42 C41 180.000 3.00 +89I C11 N43 C44 121.114 1.50 +89I C11 N43 C48 121.114 1.50 +89I C44 N43 C48 117.772 3.00 +89I N43 C44 H441 109.603 1.50 +89I N43 C44 H442 109.603 1.50 +89I N43 C44 H443 109.603 1.50 +89I H441 C44 H442 109.349 2.63 +89I H441 C44 H443 109.349 2.63 +89I H442 C44 H443 109.349 2.63 +89I N43 C48 H481 109.603 1.50 +89I N43 C48 H482 109.603 1.50 +89I N43 C48 H483 109.603 1.50 +89I H481 C48 H482 109.349 2.63 +89I H481 C48 H483 109.349 2.63 +89I H482 C48 H483 109.349 2.63 +89I C5 N52 H521 119.824 3.00 +89I C5 N52 H522 119.824 3.00 +89I H521 N52 H522 120.352 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -255,108 +316,138 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -89I const_37 N6 C1 N2 C3 0.000 10.0 2 -89I const_51 N2 C1 N6 C5 0.000 10.0 2 -89I const_sp2_sp2_5 C11 C12 C13 C8 0.000 5.0 2 -89I const_21 C23 C18 N19 C20 0.000 10.0 2 -89I const_58 N19 C18 C23 C42 180.000 10.0 2 -89I const_24 N32 C20 N19 C18 180.000 10.0 2 -89I const_25 N19 C20 C21 C22 0.000 10.0 2 -89I sp2_sp2_15 N19 C20 N32 C27 0.000 5.0 2 -89I const_29 C20 C21 C22 C23 0.000 10.0 2 -89I const_34 C21 C22 C23 C42 180.000 10.0 2 -89I other_tor_3 C41 C42 C23 C18 90.000 10.0 1 -89I sp3_sp3_1 N32 C27 C28 O29 60.000 10.0 3 -89I sp2_sp3_10 C20 N32 C27 C28 180.000 10.0 6 -89I sp3_sp3_10 C27 C28 O29 C30 -60.000 10.0 3 -89I const_40 C41 C3 N2 C1 180.000 10.0 2 -89I sp3_sp3_13 C31 C30 O29 C28 60.000 10.0 3 -89I sp3_sp3_16 O29 C30 C31 N32 -60.000 10.0 3 -89I sp2_sp3_4 C20 N32 C31 C30 180.000 10.0 6 -89I other_tor_5 C3 C41 C42 C23 180.000 10.0 1 -89I sp2_sp3_16 C48 N43 C44 H441 180.000 10.0 6 -89I sp2_sp3_22 C44 N43 C48 H481 180.000 10.0 6 -89I other_tor_1 C42 C41 C3 N2 90.000 10.0 1 -89I const_44 C41 C3 C4 C8 0.000 10.0 2 -89I const_46 C3 C4 C5 N52 180.000 10.0 2 -89I sp2_sp2_1 C3 C4 C8 C13 180.000 5.0 2 -89I sp2_sp2_5 C4 C5 N52 H521 180.000 5.0 2 -89I const_50 N52 C5 N6 C1 180.000 10.0 2 -89I const_sp2_sp2_2 C12 C13 C8 C4 180.000 5.0 2 -89I const_55 C4 C8 C9 C10 180.000 10.0 2 -89I const_17 C11 C10 C9 C8 0.000 10.0 2 -89I const_14 C9 C10 C11 N43 180.000 10.0 2 -89I const_11 N43 C11 C12 C13 180.000 10.0 2 -89I sp2_sp2_9 C10 C11 N43 C44 180.000 5.0 2 +89I const_0 N6 C1 N2 C3 0.000 0.0 1 +89I const_1 N2 C1 N6 C5 0.000 0.0 1 +89I const_2 C11 C12 C13 C8 0.000 0.0 1 +89I const_3 C23 C18 N19 C20 0.000 0.0 1 +89I const_4 N19 C18 C23 C42 180.000 0.0 1 +89I const_5 N32 C20 N19 C18 180.000 0.0 1 +89I const_6 N19 C20 C21 C22 0.000 0.0 1 +89I sp2_sp2_1 N19 C20 N32 C27 0.000 5.0 2 +89I const_7 C20 C21 C22 C23 0.000 0.0 1 +89I const_8 C21 C22 C23 C42 180.000 0.0 1 +89I sp3_sp3_1 N32 C27 C28 O29 60.000 10.0 3 +89I sp2_sp3_1 C20 N32 C27 C28 180.000 20.0 6 +89I sp3_sp3_2 C27 C28 O29 C30 -60.000 10.0 3 +89I const_9 C41 C3 N2 C1 180.000 0.0 1 +89I sp3_sp3_3 C31 C30 O29 C28 60.000 10.0 3 +89I sp3_sp3_4 O29 C30 C31 N32 -60.000 10.0 3 +89I sp2_sp3_2 C20 N32 C31 C30 180.000 20.0 6 +89I sp2_sp3_3 C48 N43 C44 H441 180.000 20.0 6 +89I sp2_sp3_4 C44 N43 C48 H481 180.000 20.0 6 +89I const_10 C41 C3 C4 C8 0.000 0.0 1 +89I const_11 C3 C4 C5 N52 180.000 0.0 1 +89I sp2_sp2_2 C3 C4 C8 C13 180.000 5.0 2 +89I sp2_sp2_3 C4 C5 N52 H521 180.000 5.0 2 +89I const_12 N52 C5 N6 C1 180.000 0.0 1 +89I const_13 C12 C13 C8 C4 180.000 0.0 1 +89I const_14 C4 C8 C9 C10 180.000 0.0 1 +89I const_15 C11 C10 C9 C8 0.000 0.0 1 +89I const_16 C9 C10 C11 N43 180.000 0.0 1 +89I const_17 N43 C11 C12 C13 180.000 0.0 1 +89I sp2_sp2_4 C10 C11 N43 C44 180.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -89I plan-1 C1 0.020 -89I plan-1 C3 0.020 -89I plan-1 C4 0.020 -89I plan-1 C41 0.020 -89I plan-1 C5 0.020 -89I plan-1 C8 0.020 -89I plan-1 H1 0.020 -89I plan-1 N2 0.020 -89I plan-1 N52 0.020 -89I plan-1 N6 0.020 -89I plan-2 C10 0.020 -89I plan-2 C11 0.020 -89I plan-2 C12 0.020 -89I plan-2 C13 0.020 -89I plan-2 C4 0.020 -89I plan-2 C8 0.020 -89I plan-2 C9 0.020 -89I plan-2 H10 0.020 -89I plan-2 H12 0.020 -89I plan-2 H13 0.020 -89I plan-2 H9 0.020 -89I plan-2 N43 0.020 -89I plan-3 C18 0.020 -89I plan-3 C20 0.020 -89I plan-3 C21 0.020 -89I plan-3 C22 0.020 -89I plan-3 C23 0.020 -89I plan-3 C42 0.020 -89I plan-3 H18 0.020 -89I plan-3 H21 0.020 -89I plan-3 H22 0.020 -89I plan-3 N19 0.020 -89I plan-3 N32 0.020 -89I plan-4 C20 0.020 -89I plan-4 C27 0.020 -89I plan-4 C31 0.020 -89I plan-4 N32 0.020 -89I plan-5 C11 0.020 -89I plan-5 C44 0.020 -89I plan-5 C48 0.020 -89I plan-5 N43 0.020 -89I plan-6 C5 0.020 -89I plan-6 H521 0.020 -89I plan-6 H522 0.020 -89I plan-6 N52 0.020 +89I plan-1 C1 0.020 +89I plan-1 C3 0.020 +89I plan-1 C4 0.020 +89I plan-1 C41 0.020 +89I plan-1 C5 0.020 +89I plan-1 C8 0.020 +89I plan-1 H1 0.020 +89I plan-1 N2 0.020 +89I plan-1 N52 0.020 +89I plan-1 N6 0.020 +89I plan-2 C10 0.020 +89I plan-2 C11 0.020 +89I plan-2 C12 0.020 +89I plan-2 C13 0.020 +89I plan-2 C4 0.020 +89I plan-2 C8 0.020 +89I plan-2 C9 0.020 +89I plan-2 H10 0.020 +89I plan-2 H12 0.020 +89I plan-2 H13 0.020 +89I plan-2 H9 0.020 +89I plan-2 N43 0.020 +89I plan-3 C18 0.020 +89I plan-3 C20 0.020 +89I plan-3 C21 0.020 +89I plan-3 C22 0.020 +89I plan-3 C23 0.020 +89I plan-3 C42 0.020 +89I plan-3 H18 0.020 +89I plan-3 H21 0.020 +89I plan-3 H22 0.020 +89I plan-3 N19 0.020 +89I plan-3 N32 0.020 +89I plan-4 C20 0.020 +89I plan-4 C27 0.020 +89I plan-4 C31 0.020 +89I plan-4 N32 0.020 +89I plan-5 C11 0.020 +89I plan-5 C44 0.020 +89I plan-5 C48 0.020 +89I plan-5 N43 0.020 +89I plan-6 C5 0.020 +89I plan-6 H521 0.020 +89I plan-6 H522 0.020 +89I plan-6 N52 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +89I ring-1 C1 YES +89I ring-1 N2 YES +89I ring-1 C3 YES +89I ring-1 C4 YES +89I ring-1 C5 YES +89I ring-1 N6 YES +89I ring-2 C8 YES +89I ring-2 C9 YES +89I ring-2 C10 YES +89I ring-2 C11 YES +89I ring-2 C12 YES +89I ring-2 C13 YES +89I ring-3 C18 YES +89I ring-3 N19 YES +89I ring-3 C20 YES +89I ring-3 C21 YES +89I ring-3 C22 YES +89I ring-3 C23 YES +89I ring-4 C27 NO +89I ring-4 C28 NO +89I ring-4 O29 NO +89I ring-4 C30 NO +89I ring-4 C31 NO +89I ring-4 N32 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -89I SMILES ACDLabs 10.04 n3cc(C#Cc2ncnc(N)c2c1ccc(N(C)C)cc1)ccc3N4CCOCC4 -89I SMILES_CANONICAL CACTVS 3.341 CN(C)c1ccc(cc1)c2c(N)ncnc2C#Cc3ccc(nc3)N4CCOCC4 -89I SMILES CACTVS 3.341 CN(C)c1ccc(cc1)c2c(N)ncnc2C#Cc3ccc(nc3)N4CCOCC4 -89I SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)c1ccc(cc1)c2c(ncnc2N)C#Cc3ccc(nc3)N4CCOCC4 -89I SMILES "OpenEye OEToolkits" 1.5.0 CN(C)c1ccc(cc1)c2c(ncnc2N)C#Cc3ccc(nc3)N4CCOCC4 -89I InChI InChI 1.03 InChI=1S/C23H24N6O/c1-28(2)19-7-5-18(6-8-19)22-20(26-16-27-23(22)24)9-3-17-4-10-21(25-15-17)29-11-13-30-14-12-29/h4-8,10,15-16H,11-14H2,1-2H3,(H2,24,26,27) -89I InChIKey InChI 1.03 AINVOEOJEKKMKB-UHFFFAOYSA-N +89I SMILES ACDLabs 10.04 "n3cc(C#Cc2ncnc(N)c2c1ccc(N(C)C)cc1)ccc3N4CCOCC4" +89I SMILES_CANONICAL CACTVS 3.341 "CN(C)c1ccc(cc1)c2c(N)ncnc2C#Cc3ccc(nc3)N4CCOCC4" +89I SMILES CACTVS 3.341 "CN(C)c1ccc(cc1)c2c(N)ncnc2C#Cc3ccc(nc3)N4CCOCC4" +89I SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)c1ccc(cc1)c2c(ncnc2N)C#Cc3ccc(nc3)N4CCOCC4" +89I SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)c1ccc(cc1)c2c(ncnc2N)C#Cc3ccc(nc3)N4CCOCC4" +89I InChI InChI 1.03 "InChI=1S/C23H24N6O/c1-28(2)19-7-5-18(6-8-19)22-20(26-16-27-23(22)24)9-3-17-4-10-21(25-15-17)29-11-13-30-14-12-29/h4-8,10,15-16H,11-14H2,1-2H3,(H2,24,26,27)" +89I InChIKey InChI 1.03 AINVOEOJEKKMKB-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -89I acedrg 243 "dictionary generator" -89I acedrg_database 11 "data source" -89I rdkit 2017.03.2 "Chemoinformatics tool" -89I refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +89I acedrg 326 "dictionary generator" +89I acedrg_database 12 "data source" +89I rdkit 2023.03.3 "Chemoinformatics tool" +89I servalcat 0.4.120 'optimization tool' diff --git a/8/8A0.cif b/8/8A0.cif index caacd560c..53413900e 100644 --- a/8/8A0.cif +++ b/8/8A0.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,144 +7,207 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8A0 8A0 (4~{S})-6-azanyl-3-methyl-4-[3-(2-methylphenyl)-5-(trifluoromethyl)phenyl]-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile NON-POLYMER 56 33 . -# +8A0 8A0 "(4~{S})-6-azanyl-3-methyl-4-[3-(2-methylphenyl)-5-(trifluoromethyl)phenyl]-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile" NON-POLYMER 56 33 . + data_comp_8A0 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8A0 C5 C CR56 0 29.626 33.561 94.866 -8A0 C6 C CR56 0 29.339 34.848 94.404 -8A0 C8 C CSP 0 31.114 34.770 98.143 -8A0 C2 C CR6 0 30.098 35.956 96.288 -8A0 N7 N NH2 0 30.349 37.200 96.722 -8A0 C12 C CH3 0 29.558 31.248 93.656 -8A0 C16 C CR16 0 31.664 31.577 97.342 -8A0 F48 F F 0 32.357 30.034 99.565 -8A0 C33 C CT 0 33.078 29.821 98.467 -8A0 F46 F F 0 32.793 28.582 98.080 -8A0 F47 F F 0 34.344 29.790 98.875 -8A0 C17 C CR6 0 32.839 30.832 97.385 -8A0 C18 C CR16 0 33.792 31.035 96.393 -8A0 C19 C CR6 0 33.584 31.976 95.382 -8A0 C32 C CR6 0 34.605 32.190 94.314 -8A0 C43 C CR16 0 34.252 31.862 93.000 -8A0 C42 C CR16 0 35.137 32.028 91.948 -8A0 C41 C CR16 0 36.399 32.529 92.187 -8A0 C40 C CR16 0 36.776 32.863 93.474 -8A0 C39 C CR6 0 35.896 32.704 94.562 -8A0 C50 C CH3 0 36.365 33.085 95.943 -8A0 C20 C CR16 0 32.395 32.707 95.364 -8A0 C15 C CR6 0 31.408 32.512 96.336 -8A0 C4 C CT 0 30.100 33.362 96.284 -8A0 C13 C CH1 0 28.913 32.799 97.148 -8A0 C34 C CH3 0 27.709 33.733 97.310 -8A0 C14 C CH3 0 28.391 31.433 96.706 -8A0 C3 C CR6 0 30.441 34.734 96.898 -8A0 N9 N NSP 0 31.638 34.771 99.166 -8A0 C10 C CR5 0 29.416 32.723 93.791 -8A0 N51 N NR5 0 29.008 33.512 92.780 -8A0 N11 N NRD5 0 28.956 34.825 93.144 -8A0 O1 O O2 0 29.411 36.018 95.108 -8A0 H1 H H 0 30.078 37.887 96.263 -8A0 H2 H H 0 30.785 37.327 97.461 -8A0 H3 H H 0 30.201 30.921 94.301 -8A0 H4 H H 0 29.863 31.034 92.762 -8A0 H5 H H 0 28.702 30.825 93.812 -8A0 H6 H H 0 31.012 31.436 98.011 -8A0 H7 H H 0 34.598 30.541 96.401 -8A0 H8 H H 0 33.390 31.518 92.828 -8A0 H9 H H 0 34.876 31.800 91.071 -8A0 H10 H H 0 37.005 32.644 91.472 -8A0 H11 H H 0 37.642 33.204 93.626 -8A0 H12 H H 0 35.703 33.656 96.366 -8A0 H13 H H 0 37.209 33.561 95.886 -8A0 H14 H H 0 36.484 32.282 96.477 -8A0 H15 H H 0 32.260 33.335 94.677 -8A0 H16 H H 0 29.243 32.668 98.066 -8A0 H17 H H 0 27.523 34.196 96.477 -8A0 H18 H H 0 27.894 34.388 98.006 -8A0 H19 H H 0 26.925 33.216 97.566 -8A0 H20 H H 0 29.129 30.848 96.469 -8A0 H21 H H 0 27.808 31.541 95.934 -8A0 H22 H H 0 27.885 31.029 97.433 -8A0 H23 H H 0 28.792 33.228 91.958 +8A0 C5 C1 C CR56 0 29.671 33.530 94.864 +8A0 C6 C2 C CR56 0 29.540 34.834 94.368 +8A0 C8 C3 C CSP 0 31.263 34.672 98.144 +8A0 C2 C4 C CR6 0 30.297 35.871 96.316 +8A0 N7 N1 N NH2 0 30.513 37.100 96.806 +8A0 C12 C5 C CH3 0 29.350 31.268 93.557 +8A0 C16 C6 C CR16 0 31.680 31.516 97.399 +8A0 F48 F1 F F 0 32.466 30.014 99.651 +8A0 C33 C7 C CT 0 33.124 29.783 98.525 +8A0 F46 F2 F F 0 32.809 28.549 98.175 +8A0 F47 F3 F F 0 34.390 29.733 98.909 +8A0 C17 C8 C CR6 0 32.860 30.780 97.435 +8A0 C18 C9 C CR16 0 33.791 30.961 96.420 +8A0 C19 C10 C CR6 0 33.601 31.923 95.424 +8A0 C32 C11 C CR6 0 34.598 32.066 94.310 +8A0 C43 C12 C CR16 0 34.119 32.003 92.993 +8A0 C42 C13 C CR16 0 34.958 32.138 91.904 +8A0 C41 C14 C CR16 0 36.280 32.427 92.093 +8A0 C40 C15 C CR16 0 36.776 32.556 93.371 +8A0 C39 C16 C CR6 0 35.957 32.406 94.502 +8A0 C50 C17 C CH3 0 36.593 32.574 95.866 +8A0 C20 C18 C CR16 0 32.370 32.591 95.395 +8A0 C15 C19 C CR6 0 31.391 32.430 96.382 +8A0 C4 C20 C CT 0 30.099 33.306 96.302 +8A0 C13 C21 C CH1 0 28.822 32.876 97.163 +8A0 C34 C22 C CH3 0 27.614 33.856 97.220 +8A0 C14 C23 C CH3 0 28.245 31.461 96.895 +8A0 C3 C24 C CR6 0 30.569 34.666 96.904 +8A0 N9 N2 N NSP 0 31.822 34.676 99.143 +8A0 C10 C25 C CR5 0 29.382 32.739 93.765 +8A0 N51 N3 N NH1 0 29.088 33.582 92.757 +8A0 N11 N4 N N20 0 29.165 34.895 93.103 +8A0 O1 O1 O O 0 29.732 35.990 95.072 +8A0 H1 H1 H H 0 30.306 37.808 96.337 +8A0 H2 H2 H H 0 30.858 37.215 97.597 +8A0 H3 H3 H H 0 30.011 30.847 94.124 +8A0 H4 H4 H H 0 29.548 31.069 92.631 +8A0 H5 H5 H H 0 28.473 30.929 93.779 +8A0 H6 H6 H H 0 31.048 31.382 98.080 +8A0 H7 H7 H H 0 34.595 30.471 96.436 +8A0 H8 H8 H H 0 33.215 31.779 92.844 +8A0 H9 H9 H H 0 34.614 32.048 91.030 +8A0 H10 H10 H H 0 36.853 32.536 91.351 +8A0 H11 H11 H H 0 37.691 32.756 93.490 +8A0 H12 H12 H H 0 35.986 33.053 96.455 +8A0 H13 H13 H H 0 37.422 33.078 95.790 +8A0 H14 H14 H H 0 36.784 31.700 96.245 +8A0 H15 H15 H H 0 32.224 33.231 94.710 +8A0 H16 H16 H H 0 29.119 32.826 98.107 +8A0 H17 H17 H H 0 27.912 34.737 97.498 +8A0 H18 H18 H H 0 26.954 33.535 97.860 +8A0 H19 H19 H H 0 27.202 33.924 96.341 +8A0 H20 H20 H H 0 27.664 31.479 96.115 +8A0 H21 H21 H H 0 27.737 31.161 97.669 +8A0 H22 H22 H H 0 28.970 30.837 96.731 +8A0 H23 H23 H H 0 28.860 33.337 91.947 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8A0 C5 C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]C)(C[5a]N[5a]C){1|C<2>,1|H<1>,3|C<3>} +8A0 C6 C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(O[6]C[6]){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +8A0 C8 C(C[6]C[6]2)(N) +8A0 C2 C[6](O[6]C[5a,6])(C[6]C[6]C)(NHH){1|C<4>,1|N<2>,2|C<3>} +8A0 N7 N(C[6]C[6]O[6])(H)2 +8A0 C12 C(C[5a]C[5a,6]N[5a])(H)3 +8A0 C16 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]C)(H){1|C<4>,2|H<1>,3|C<3>} +8A0 F48 F(CC[6a]FF) +8A0 C33 C(C[6a]C[6a]2)(F)3 +8A0 F46 F(CC[6a]FF) +8A0 F47 F(CC[6a]FF) +8A0 C17 C[6a](C[6a]C[6a]H)2(CF3){1|C<4>,2|C<3>} +8A0 C18 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +8A0 C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|H<1>,3|C<3>,3|C<4>} +8A0 C32 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){3|C<3>,4|H<1>} +8A0 C43 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +8A0 C42 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +8A0 C41 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +8A0 C40 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +8A0 C39 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CH3){2|H<1>,3|C<3>} +8A0 C50 C(C[6a]C[6a]2)(H)3 +8A0 C20 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]2)(H){1|C<4>,2|H<1>,5|C<3>} +8A0 C15 C[6a](C[6]C[5a,6]C[6]C)(C[6a]C[6a]H)2{1|C<2>,1|C<4>,5|C<3>} +8A0 C4 C[6](C[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]C)(CCCH){1|C<4>,1|N<2>,1|O<2>,2|C<3>,2|H<1>,2|N<3>} +8A0 C13 C(C[6]C[5a,6]C[6a]C[6])(CH3)2(H) +8A0 C34 C(CC[6]CH)(H)3 +8A0 C14 C(CC[6]CH)(H)3 +8A0 C3 C[6](C[6]C[5a,6]C[6a]C)(C[6]O[6]N)(CN){4|C<3>} +8A0 N9 N(CC[6]) +8A0 C10 C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3){1|C<4>,1|O<2>,2|C<3>} +8A0 N51 N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<4>,1|O<2>} +8A0 N11 N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H){1|C<3>,2|C<4>} +8A0 O1 O[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]N){1|C<2>,1|C<3>,1|C<4>,1|N<3>} +8A0 H1 H(NC[6]H) +8A0 H2 H(NC[6]H) +8A0 H3 H(CC[5a]HH) +8A0 H4 H(CC[5a]HH) +8A0 H5 H(CC[5a]HH) +8A0 H6 H(C[6a]C[6a]2) +8A0 H7 H(C[6a]C[6a]2) +8A0 H8 H(C[6a]C[6a]2) +8A0 H9 H(C[6a]C[6a]2) +8A0 H10 H(C[6a]C[6a]2) +8A0 H11 H(C[6a]C[6a]2) +8A0 H12 H(CC[6a]HH) +8A0 H13 H(CC[6a]HH) +8A0 H14 H(CC[6a]HH) +8A0 H15 H(C[6a]C[6a]2) +8A0 H16 H(CC[6]CC) +8A0 H17 H(CCHH) +8A0 H18 H(CCHH) +8A0 H19 H(CCHH) +8A0 H20 H(CCHH) +8A0 H21 H(CCHH) +8A0 H22 H(CCHH) +8A0 H23 H(N[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8A0 C42 C41 SINGLE y 1.376 0.0124 1.376 0.0124 -8A0 C43 C42 DOUBLE y 1.383 0.0100 1.383 0.0100 -8A0 C41 C40 DOUBLE y 1.379 0.0108 1.379 0.0108 -8A0 N51 N11 SINGLE y 1.361 0.0100 1.361 0.0100 -8A0 C10 N51 SINGLE y 1.348 0.0100 1.348 0.0100 -8A0 C32 C43 SINGLE y 1.396 0.0100 1.396 0.0100 -8A0 C6 N11 DOUBLE y 1.314 0.0100 1.314 0.0100 -8A0 C40 C39 SINGLE y 1.399 0.0132 1.399 0.0132 -8A0 C12 C10 SINGLE n 1.487 0.0100 1.487 0.0100 -8A0 C5 C10 DOUBLE y 1.381 0.0187 1.381 0.0187 -8A0 C32 C39 DOUBLE y 1.404 0.0100 1.404 0.0100 -8A0 C19 C32 SINGLE n 1.491 0.0100 1.491 0.0100 -8A0 C39 C50 SINGLE n 1.498 0.0200 1.498 0.0200 -8A0 C5 C6 SINGLE y 1.396 0.0200 1.396 0.0200 -8A0 C6 O1 SINGLE n 1.368 0.0100 1.368 0.0100 -8A0 C5 C4 SINGLE n 1.500 0.0100 1.500 0.0100 -8A0 C19 C20 DOUBLE y 1.392 0.0100 1.392 0.0100 -8A0 C20 C15 SINGLE y 1.389 0.0100 1.389 0.0100 -8A0 C18 C19 SINGLE y 1.395 0.0100 1.395 0.0100 -8A0 C2 O1 SINGLE n 1.362 0.0100 1.362 0.0100 -8A0 C15 C4 SINGLE n 1.547 0.0100 1.547 0.0100 -8A0 C4 C13 SINGLE n 1.540 0.0145 1.540 0.0145 -8A0 C4 C3 SINGLE n 1.510 0.0182 1.510 0.0182 -8A0 C16 C15 DOUBLE y 1.387 0.0100 1.387 0.0100 -8A0 C17 C18 DOUBLE y 1.388 0.0100 1.388 0.0100 -8A0 C13 C14 SINGLE n 1.522 0.0129 1.522 0.0129 -8A0 C2 C3 DOUBLE n 1.373 0.0200 1.373 0.0200 -8A0 C2 N7 SINGLE n 1.337 0.0100 1.337 0.0100 -8A0 C13 C34 SINGLE n 1.522 0.0129 1.522 0.0129 -8A0 C8 C3 SINGLE n 1.413 0.0100 1.413 0.0100 -8A0 C16 C17 SINGLE y 1.386 0.0100 1.386 0.0100 -8A0 C33 C17 SINGLE n 1.495 0.0100 1.495 0.0100 -8A0 C33 F46 SINGLE n 1.329 0.0183 1.329 0.0183 -8A0 C8 N9 TRIPLE n 1.149 0.0200 1.149 0.0200 -8A0 C33 F47 SINGLE n 1.329 0.0183 1.329 0.0183 -8A0 F48 C33 SINGLE n 1.329 0.0183 1.329 0.0183 -8A0 N7 H1 SINGLE n 1.016 0.0100 0.868 0.0193 -8A0 N7 H2 SINGLE n 1.016 0.0100 0.868 0.0193 -8A0 C12 H3 SINGLE n 1.089 0.0100 0.968 0.0120 -8A0 C12 H4 SINGLE n 1.089 0.0100 0.968 0.0120 -8A0 C12 H5 SINGLE n 1.089 0.0100 0.968 0.0120 -8A0 C16 H6 SINGLE n 1.082 0.0130 0.946 0.0100 -8A0 C18 H7 SINGLE n 1.082 0.0130 0.944 0.0200 -8A0 C43 H8 SINGLE n 1.082 0.0130 0.943 0.0170 -8A0 C42 H9 SINGLE n 1.082 0.0130 0.943 0.0180 -8A0 C41 H10 SINGLE n 1.082 0.0130 0.944 0.0175 -8A0 C40 H11 SINGLE n 1.082 0.0130 0.943 0.0173 -8A0 C50 H12 SINGLE n 1.089 0.0100 0.971 0.0135 -8A0 C50 H13 SINGLE n 1.089 0.0100 0.971 0.0135 -8A0 C50 H14 SINGLE n 1.089 0.0100 0.971 0.0135 -8A0 C20 H15 SINGLE n 1.082 0.0130 0.942 0.0177 -8A0 C13 H16 SINGLE n 1.089 0.0100 0.988 0.0188 -8A0 C34 H17 SINGLE n 1.089 0.0100 0.973 0.0146 -8A0 C34 H18 SINGLE n 1.089 0.0100 0.973 0.0146 -8A0 C34 H19 SINGLE n 1.089 0.0100 0.973 0.0146 -8A0 C14 H20 SINGLE n 1.089 0.0100 0.973 0.0146 -8A0 C14 H21 SINGLE n 1.089 0.0100 0.973 0.0146 -8A0 C14 H22 SINGLE n 1.089 0.0100 0.973 0.0146 -8A0 N51 H23 SINGLE n 1.016 0.0100 0.896 0.0200 +8A0 C42 C41 SINGLE y 1.376 0.0151 1.376 0.0151 +8A0 C43 C42 DOUBLE y 1.383 0.0100 1.383 0.0100 +8A0 C41 C40 DOUBLE y 1.379 0.0117 1.379 0.0117 +8A0 N51 N11 SINGLE y 1.361 0.0100 1.361 0.0100 +8A0 C10 N51 SINGLE y 1.348 0.0100 1.348 0.0100 +8A0 C32 C43 SINGLE y 1.397 0.0100 1.397 0.0100 +8A0 C6 N11 DOUBLE y 1.320 0.0100 1.320 0.0100 +8A0 C40 C39 SINGLE y 1.400 0.0121 1.400 0.0121 +8A0 C12 C10 SINGLE n 1.486 0.0100 1.486 0.0100 +8A0 C5 C10 DOUBLE y 1.379 0.0100 1.379 0.0100 +8A0 C32 C39 DOUBLE y 1.403 0.0100 1.403 0.0100 +8A0 C19 C32 SINGLE n 1.490 0.0100 1.490 0.0100 +8A0 C39 C50 SINGLE n 1.497 0.0200 1.497 0.0200 +8A0 C5 C6 SINGLE y 1.395 0.0200 1.395 0.0200 +8A0 C6 O1 SINGLE n 1.367 0.0100 1.367 0.0100 +8A0 C5 C4 SINGLE n 1.505 0.0100 1.505 0.0100 +8A0 C19 C20 DOUBLE y 1.396 0.0100 1.396 0.0100 +8A0 C20 C15 SINGLE y 1.391 0.0100 1.391 0.0100 +8A0 C18 C19 SINGLE y 1.396 0.0100 1.396 0.0100 +8A0 C2 O1 SINGLE n 1.368 0.0100 1.368 0.0100 +8A0 C15 C4 SINGLE n 1.543 0.0100 1.543 0.0100 +8A0 C4 C13 SINGLE n 1.542 0.0152 1.542 0.0152 +8A0 C4 C3 SINGLE n 1.522 0.0165 1.522 0.0165 +8A0 C16 C15 DOUBLE y 1.390 0.0100 1.390 0.0100 +8A0 C17 C18 DOUBLE y 1.390 0.0100 1.390 0.0100 +8A0 C13 C14 SINGLE n 1.526 0.0167 1.526 0.0167 +8A0 C2 C3 DOUBLE n 1.358 0.0100 1.358 0.0100 +8A0 C2 N7 SINGLE n 1.336 0.0100 1.336 0.0100 +8A0 C13 C34 SINGLE n 1.526 0.0167 1.526 0.0167 +8A0 C8 C3 SINGLE n 1.416 0.0100 1.416 0.0100 +8A0 C16 C17 SINGLE y 1.390 0.0100 1.390 0.0100 +8A0 C33 C17 SINGLE n 1.495 0.0100 1.495 0.0100 +8A0 C33 F46 SINGLE n 1.323 0.0200 1.323 0.0200 +8A0 C8 N9 TRIPLE n 1.144 0.0144 1.144 0.0144 +8A0 C33 F47 SINGLE n 1.323 0.0200 1.323 0.0200 +8A0 F48 C33 SINGLE n 1.323 0.0200 1.323 0.0200 +8A0 N7 H1 SINGLE n 1.013 0.0120 0.872 0.0200 +8A0 N7 H2 SINGLE n 1.013 0.0120 0.872 0.0200 +8A0 C12 H3 SINGLE n 1.092 0.0100 0.967 0.0110 +8A0 C12 H4 SINGLE n 1.092 0.0100 0.967 0.0110 +8A0 C12 H5 SINGLE n 1.092 0.0100 0.967 0.0110 +8A0 C16 H6 SINGLE n 1.085 0.0150 0.941 0.0130 +8A0 C18 H7 SINGLE n 1.085 0.0150 0.943 0.0173 +8A0 C43 H8 SINGLE n 1.085 0.0150 0.944 0.0150 +8A0 C42 H9 SINGLE n 1.085 0.0150 0.943 0.0175 +8A0 C41 H10 SINGLE n 1.085 0.0150 0.944 0.0180 +8A0 C40 H11 SINGLE n 1.085 0.0150 0.944 0.0143 +8A0 C50 H12 SINGLE n 1.092 0.0100 0.972 0.0144 +8A0 C50 H13 SINGLE n 1.092 0.0100 0.972 0.0144 +8A0 C50 H14 SINGLE n 1.092 0.0100 0.972 0.0144 +8A0 C20 H15 SINGLE n 1.085 0.0150 0.950 0.0100 +8A0 C13 H16 SINGLE n 1.092 0.0100 0.992 0.0178 +8A0 C34 H17 SINGLE n 1.092 0.0100 0.972 0.0156 +8A0 C34 H18 SINGLE n 1.092 0.0100 0.972 0.0156 +8A0 C34 H19 SINGLE n 1.092 0.0100 0.972 0.0156 +8A0 C14 H20 SINGLE n 1.092 0.0100 0.972 0.0156 +8A0 C14 H21 SINGLE n 1.092 0.0100 0.972 0.0156 +8A0 C14 H22 SINGLE n 1.092 0.0100 0.972 0.0156 +8A0 N51 H23 SINGLE n 1.013 0.0120 0.877 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -153,108 +215,109 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8A0 C10 C5 C6 107.543 1.55 -8A0 C10 C5 C4 130.562 2.34 -8A0 C6 C5 C4 121.895 2.35 -8A0 N11 C6 C5 108.889 2.33 -8A0 N11 C6 O1 121.641 1.50 -8A0 C5 C6 O1 129.470 1.70 -8A0 C3 C8 N9 177.512 1.74 -8A0 O1 C2 C3 122.371 1.50 -8A0 O1 C2 N7 109.961 1.50 -8A0 C3 C2 N7 127.668 1.50 -8A0 C2 N7 H1 120.064 1.50 -8A0 C2 N7 H2 120.064 1.50 -8A0 H1 N7 H2 119.872 1.63 -8A0 C10 C12 H3 109.478 1.50 -8A0 C10 C12 H4 109.478 1.50 -8A0 C10 C12 H5 109.478 1.50 -8A0 H3 C12 H4 109.368 1.50 -8A0 H3 C12 H5 109.368 1.50 -8A0 H4 C12 H5 109.368 1.50 -8A0 C15 C16 C17 121.968 1.50 -8A0 C15 C16 H6 118.762 1.50 -8A0 C17 C16 H6 119.270 1.50 -8A0 C17 C33 F46 112.813 1.50 -8A0 C17 C33 F47 112.813 1.50 -8A0 C17 C33 F48 112.813 1.50 -8A0 F46 C33 F47 105.974 1.50 -8A0 F46 C33 F48 105.974 1.50 -8A0 F47 C33 F48 105.974 1.50 -8A0 C18 C17 C16 119.031 1.50 -8A0 C18 C17 C33 120.482 1.50 -8A0 C16 C17 C33 120.488 1.50 -8A0 C19 C18 C17 120.844 1.50 -8A0 C19 C18 H7 119.312 1.50 -8A0 C17 C18 H7 119.844 1.50 -8A0 C32 C19 C20 120.387 1.52 -8A0 C32 C19 C18 120.805 1.50 -8A0 C20 C19 C18 118.808 1.50 -8A0 C43 C32 C39 118.492 1.50 -8A0 C43 C32 C19 118.642 1.50 -8A0 C39 C32 C19 122.866 1.50 -8A0 C42 C43 C32 121.521 1.50 -8A0 C42 C43 H8 119.426 1.50 -8A0 C32 C43 H8 119.053 1.50 -8A0 C41 C42 C43 120.285 1.50 -8A0 C41 C42 H9 119.909 1.50 -8A0 C43 C42 H9 119.806 1.50 -8A0 C42 C41 C40 120.231 1.50 -8A0 C42 C41 H10 119.930 1.50 -8A0 C40 C41 H10 119.839 1.50 -8A0 C41 C40 C39 121.193 1.50 -8A0 C41 C40 H11 119.503 1.50 -8A0 C39 C40 H11 119.304 1.50 -8A0 C40 C39 C32 118.278 1.50 -8A0 C40 C39 C50 119.440 1.50 -8A0 C32 C39 C50 122.283 1.50 -8A0 C39 C50 H12 109.524 1.50 -8A0 C39 C50 H13 109.524 1.50 -8A0 C39 C50 H14 109.524 1.50 -8A0 H12 C50 H13 109.348 1.50 -8A0 H12 C50 H14 109.348 1.50 -8A0 H13 C50 H14 109.348 1.50 -8A0 C19 C20 C15 120.281 1.53 -8A0 C19 C20 H15 119.858 1.50 -8A0 C15 C20 H15 119.861 1.50 -8A0 C20 C15 C4 120.466 1.78 -8A0 C20 C15 C16 119.067 1.50 -8A0 C4 C15 C16 120.466 1.78 -8A0 C5 C4 C15 112.967 1.87 -8A0 C5 C4 C13 111.002 2.24 -8A0 C5 C4 C3 110.054 2.92 -8A0 C15 C4 C13 110.263 2.03 -8A0 C15 C4 C3 111.501 2.34 -8A0 C13 C4 C3 110.115 2.66 -8A0 C4 C13 C14 113.198 2.74 -8A0 C4 C13 C34 113.198 2.74 -8A0 C4 C13 H16 109.342 1.50 -8A0 C14 C13 C34 110.284 1.50 -8A0 C14 C13 H16 107.250 1.50 -8A0 C34 C13 H16 107.250 1.50 -8A0 C13 C34 H17 109.595 1.50 -8A0 C13 C34 H18 109.595 1.50 -8A0 C13 C34 H19 109.595 1.50 -8A0 H17 C34 H18 109.356 1.50 -8A0 H17 C34 H19 109.356 1.50 -8A0 H18 C34 H19 109.356 1.50 -8A0 C13 C14 H20 109.595 1.50 -8A0 C13 C14 H21 109.595 1.50 -8A0 C13 C14 H22 109.595 1.50 -8A0 H20 C14 H21 109.356 1.50 -8A0 H20 C14 H22 109.356 1.50 -8A0 H21 C14 H22 109.356 1.50 -8A0 C4 C3 C2 121.623 3.00 -8A0 C4 C3 C8 119.591 2.34 -8A0 C2 C3 C8 118.787 1.50 -8A0 N51 C10 C12 122.865 1.50 -8A0 N51 C10 C5 107.798 1.64 -8A0 C12 C10 C5 129.337 1.75 -8A0 N11 N51 C10 112.104 1.50 -8A0 N11 N51 H23 122.711 2.50 -8A0 C10 N51 H23 125.186 1.50 -8A0 N51 N11 C6 103.666 1.50 -8A0 C6 O1 C2 115.727 1.50 +8A0 C10 C5 C6 104.574 1.50 +8A0 C10 C5 C4 131.581 3.00 +8A0 C6 C5 C4 123.845 3.00 +8A0 N11 C6 C5 113.240 1.50 +8A0 N11 C6 O1 120.069 1.50 +8A0 C5 C6 O1 126.691 1.50 +8A0 C3 C8 N9 180.000 3.00 +8A0 O1 C2 C3 122.885 1.50 +8A0 O1 C2 N7 109.594 1.50 +8A0 C3 C2 N7 127.521 1.50 +8A0 C2 N7 H1 120.116 1.96 +8A0 C2 N7 H2 120.116 1.96 +8A0 H1 N7 H2 119.768 3.00 +8A0 C10 C12 H3 109.472 1.50 +8A0 C10 C12 H4 109.472 1.50 +8A0 C10 C12 H5 109.472 1.50 +8A0 H3 C12 H4 109.401 1.50 +8A0 H3 C12 H5 109.401 1.50 +8A0 H4 C12 H5 109.401 1.50 +8A0 C15 C16 C17 121.951 1.50 +8A0 C15 C16 H6 118.749 1.50 +8A0 C17 C16 H6 119.300 1.50 +8A0 C17 C33 F46 112.985 1.80 +8A0 C17 C33 F47 112.985 1.80 +8A0 C17 C33 F48 112.985 1.80 +8A0 F46 C33 F47 105.767 3.00 +8A0 F46 C33 F48 105.767 3.00 +8A0 F47 C33 F48 105.767 3.00 +8A0 C18 C17 C16 119.002 1.50 +8A0 C18 C17 C33 120.126 1.50 +8A0 C16 C17 C33 120.872 1.50 +8A0 C19 C18 C17 120.874 1.50 +8A0 C19 C18 H7 119.307 1.50 +8A0 C17 C18 H7 119.819 1.50 +8A0 C32 C19 C20 120.516 2.79 +8A0 C32 C19 C18 120.704 1.50 +8A0 C20 C19 C18 118.780 1.50 +8A0 C43 C32 C39 118.698 1.50 +8A0 C43 C32 C19 118.448 1.91 +8A0 C39 C32 C19 122.854 1.50 +8A0 C42 C43 C32 121.420 1.50 +8A0 C42 C43 H8 119.462 1.50 +8A0 C32 C43 H8 119.118 1.50 +8A0 C41 C42 C43 120.273 1.50 +8A0 C41 C42 H9 119.925 1.50 +8A0 C43 C42 H9 119.802 1.50 +8A0 C42 C41 C40 120.233 1.50 +8A0 C42 C41 H10 119.939 1.50 +8A0 C40 C41 H10 119.828 1.50 +8A0 C41 C40 C39 121.136 1.50 +8A0 C41 C40 H11 119.533 1.50 +8A0 C39 C40 H11 119.331 1.50 +8A0 C40 C39 C32 118.240 1.50 +8A0 C40 C39 C50 119.626 1.50 +8A0 C32 C39 C50 122.133 1.50 +8A0 C39 C50 H12 109.532 1.50 +8A0 C39 C50 H13 109.532 1.50 +8A0 C39 C50 H14 109.532 1.50 +8A0 H12 C50 H13 109.334 1.91 +8A0 H12 C50 H14 109.334 1.91 +8A0 H13 C50 H14 109.334 1.91 +8A0 C19 C20 C15 120.404 3.00 +8A0 C19 C20 H15 119.861 1.50 +8A0 C15 C20 H15 119.735 1.50 +8A0 C20 C15 C4 120.505 3.00 +8A0 C20 C15 C16 118.989 1.50 +8A0 C4 C15 C16 120.505 3.00 +8A0 C5 C4 C15 112.017 2.58 +8A0 C5 C4 C13 110.911 3.00 +8A0 C5 C4 C3 109.066 3.00 +8A0 C15 C4 C13 110.218 3.00 +8A0 C15 C4 C3 108.926 3.00 +8A0 C13 C4 C3 109.982 3.00 +8A0 C4 C13 C14 113.226 3.00 +8A0 C4 C13 C34 113.226 3.00 +8A0 C4 C13 H16 109.325 1.50 +8A0 C14 C13 C34 110.590 1.91 +8A0 C14 C13 H16 107.442 1.84 +8A0 C34 C13 H16 107.442 1.84 +8A0 C13 C34 H17 109.562 1.50 +8A0 C13 C34 H18 109.562 1.50 +8A0 C13 C34 H19 109.562 1.50 +8A0 H17 C34 H18 109.348 1.81 +8A0 H17 C34 H19 109.348 1.81 +8A0 H18 C34 H19 109.348 1.81 +8A0 C13 C14 H20 109.562 1.50 +8A0 C13 C14 H21 109.562 1.50 +8A0 C13 C14 H22 109.562 1.50 +8A0 H20 C14 H21 109.348 1.81 +8A0 H20 C14 H22 109.348 1.81 +8A0 H21 C14 H22 109.348 1.81 +8A0 C4 C3 C2 121.987 3.00 +8A0 C4 C3 C8 119.001 3.00 +8A0 C2 C3 C8 119.012 1.50 +8A0 N51 C10 C12 121.486 1.50 +8A0 N51 C10 C5 106.701 1.50 +8A0 C12 C10 C5 131.813 1.50 +8A0 N11 N51 C10 113.577 1.50 +8A0 N11 N51 H23 121.398 3.00 +8A0 C10 N51 H23 125.025 3.00 +8A0 N51 N11 C6 101.909 1.50 +8A0 C6 O1 C2 115.413 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -265,38 +328,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8A0 const_33 C10 C5 C6 N11 0.000 10.0 2 -8A0 sp2_sp3_24 C10 C5 C4 C13 60.000 10.0 6 -8A0 const_sp2_sp2_3 C12 C10 C5 C6 180.000 5.0 2 -8A0 const_31 C33 C17 C18 C19 180.000 10.0 2 -8A0 const_26 C17 C18 C19 C32 180.000 10.0 2 -8A0 sp2_sp2_9 C20 C19 C32 C43 180.000 5.0 2 -8A0 const_23 C32 C19 C20 C15 180.000 10.0 2 -8A0 const_37 C39 C32 C43 C42 0.000 10.0 2 -8A0 const_58 C43 C32 C39 C50 180.000 10.0 2 -8A0 const_41 C41 C42 C43 C32 0.000 10.0 2 -8A0 const_45 C40 C41 C42 C43 0.000 10.0 2 -8A0 const_49 C39 C40 C41 C42 0.000 10.0 2 -8A0 const_55 C50 C39 C40 C41 180.000 10.0 2 -8A0 sp2_sp3_13 C40 C39 C50 H12 150.000 10.0 6 -8A0 const_11 C5 C6 N11 N51 0.000 10.0 2 -8A0 sp2_sp2_2 N11 C6 O1 C2 180.000 5.0 2 -8A0 const_19 C4 C15 C20 C19 180.000 10.0 2 -8A0 sp2_sp3_26 C20 C15 C4 C13 -90.000 10.0 6 -8A0 sp3_sp3_4 C14 C13 C4 C5 60.000 10.0 3 -8A0 sp2_sp3_6 C8 C3 C4 C13 60.000 10.0 6 -8A0 sp3_sp3_19 C14 C13 C34 H17 180.000 10.0 3 -8A0 sp3_sp3_13 C34 C13 C14 H20 60.000 10.0 3 -8A0 const_sp2_sp2_7 C12 C10 N51 N11 180.000 5.0 2 -8A0 other_tor_1 N9 C8 C3 C4 90.000 10.0 1 -8A0 const_sp2_sp2_9 C6 N11 N51 C10 0.000 5.0 2 -8A0 sp2_sp2_8 N7 C2 C3 C8 0.000 5.0 2 -8A0 sp2_sp2_4 N7 C2 O1 C6 180.000 5.0 2 -8A0 sp2_sp2_15 O1 C2 N7 H1 0.000 5.0 2 -8A0 sp2_sp3_7 N51 C10 C12 H3 150.000 10.0 6 -8A0 const_62 C15 C16 C17 C33 180.000 10.0 2 -8A0 const_13 C20 C15 C16 C17 0.000 10.0 2 -8A0 sp2_sp3_31 C18 C17 C33 F46 150.000 10.0 6 +8A0 const_0 C10 C5 C6 N11 0.000 0.0 1 +8A0 sp2_sp3_1 C10 C5 C4 C13 60.000 20.0 6 +8A0 const_1 C12 C10 C5 C6 180.000 0.0 1 +8A0 const_2 C33 C17 C18 C19 180.000 0.0 1 +8A0 const_3 C17 C18 C19 C32 180.000 0.0 1 +8A0 sp2_sp2_1 C20 C19 C32 C43 180.000 5.0 2 +8A0 const_4 C32 C19 C20 C15 180.000 0.0 1 +8A0 const_5 C39 C32 C43 C42 0.000 0.0 1 +8A0 const_6 C43 C32 C39 C50 180.000 0.0 1 +8A0 const_7 C41 C42 C43 C32 0.000 0.0 1 +8A0 const_8 C40 C41 C42 C43 0.000 0.0 1 +8A0 const_9 C39 C40 C41 C42 0.000 0.0 1 +8A0 const_10 C50 C39 C40 C41 180.000 0.0 1 +8A0 sp2_sp3_2 C40 C39 C50 H12 150.000 20.0 6 +8A0 const_11 C5 C6 N11 N51 0.000 0.0 1 +8A0 sp2_sp2_2 N11 C6 O1 C2 180.000 5.0 1 +8A0 const_12 C4 C15 C20 C19 180.000 0.0 1 +8A0 sp2_sp3_3 C20 C15 C4 C13 -90.000 20.0 6 +8A0 sp3_sp3_1 C14 C13 C4 C5 60.000 10.0 3 +8A0 sp2_sp3_4 C8 C3 C4 C13 60.000 20.0 6 +8A0 sp3_sp3_2 C14 C13 C34 H17 180.000 10.0 3 +8A0 sp3_sp3_3 C34 C13 C14 H20 60.000 10.0 3 +8A0 const_13 C12 C10 N51 N11 180.000 0.0 1 +8A0 const_14 C6 N11 N51 C10 0.000 0.0 1 +8A0 sp2_sp2_3 N7 C2 C3 C8 0.000 5.0 1 +8A0 sp2_sp2_4 N7 C2 O1 C6 180.000 5.0 1 +8A0 sp2_sp2_5 O1 C2 N7 H1 0.000 5.0 2 +8A0 sp2_sp3_5 N51 C10 C12 H3 150.000 20.0 6 +8A0 const_15 C15 C16 C17 C33 180.000 0.0 1 +8A0 const_16 C20 C15 C16 C17 0.000 0.0 1 +8A0 sp2_sp3_6 C18 C17 C33 F46 150.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -305,77 +368,109 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8A0 chir_1 C33 F46 F47 F48 both -8A0 chir_2 C4 C5 C3 C15 positive -8A0 chir_3 C13 C4 C14 C34 both +8A0 chir_1 C4 C5 C3 C15 positive +8A0 chir_2 C33 F46 F47 F48 both +8A0 chir_3 C13 C4 C14 C34 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8A0 plan-1 C10 0.020 -8A0 plan-1 C12 0.020 -8A0 plan-1 C4 0.020 -8A0 plan-1 C5 0.020 -8A0 plan-1 C6 0.020 -8A0 plan-1 H23 0.020 -8A0 plan-1 N11 0.020 -8A0 plan-1 N51 0.020 -8A0 plan-1 O1 0.020 -8A0 plan-2 C15 0.020 -8A0 plan-2 C16 0.020 -8A0 plan-2 C17 0.020 -8A0 plan-2 C18 0.020 -8A0 plan-2 C19 0.020 -8A0 plan-2 C20 0.020 -8A0 plan-2 C32 0.020 -8A0 plan-2 C33 0.020 -8A0 plan-2 C4 0.020 -8A0 plan-2 H15 0.020 -8A0 plan-2 H6 0.020 -8A0 plan-2 H7 0.020 -8A0 plan-3 C19 0.020 -8A0 plan-3 C32 0.020 -8A0 plan-3 C39 0.020 -8A0 plan-3 C40 0.020 -8A0 plan-3 C41 0.020 -8A0 plan-3 C42 0.020 -8A0 plan-3 C43 0.020 -8A0 plan-3 C50 0.020 -8A0 plan-3 H10 0.020 -8A0 plan-3 H11 0.020 -8A0 plan-3 H8 0.020 -8A0 plan-3 H9 0.020 -8A0 plan-4 C2 0.020 -8A0 plan-4 C3 0.020 -8A0 plan-4 N7 0.020 -8A0 plan-4 O1 0.020 -8A0 plan-5 C2 0.020 -8A0 plan-5 H1 0.020 -8A0 plan-5 H2 0.020 -8A0 plan-5 N7 0.020 -8A0 plan-6 C2 0.020 -8A0 plan-6 C3 0.020 -8A0 plan-6 C4 0.020 -8A0 plan-6 C8 0.020 +8A0 plan-1 C10 0.020 +8A0 plan-1 C12 0.020 +8A0 plan-1 C4 0.020 +8A0 plan-1 C5 0.020 +8A0 plan-1 C6 0.020 +8A0 plan-1 H23 0.020 +8A0 plan-1 N11 0.020 +8A0 plan-1 N51 0.020 +8A0 plan-1 O1 0.020 +8A0 plan-2 C15 0.020 +8A0 plan-2 C16 0.020 +8A0 plan-2 C17 0.020 +8A0 plan-2 C18 0.020 +8A0 plan-2 C19 0.020 +8A0 plan-2 C20 0.020 +8A0 plan-2 C32 0.020 +8A0 plan-2 C33 0.020 +8A0 plan-2 C4 0.020 +8A0 plan-2 H15 0.020 +8A0 plan-2 H6 0.020 +8A0 plan-2 H7 0.020 +8A0 plan-3 C19 0.020 +8A0 plan-3 C32 0.020 +8A0 plan-3 C39 0.020 +8A0 plan-3 C40 0.020 +8A0 plan-3 C41 0.020 +8A0 plan-3 C42 0.020 +8A0 plan-3 C43 0.020 +8A0 plan-3 C50 0.020 +8A0 plan-3 H10 0.020 +8A0 plan-3 H11 0.020 +8A0 plan-3 H8 0.020 +8A0 plan-3 H9 0.020 +8A0 plan-4 C2 0.020 +8A0 plan-4 C3 0.020 +8A0 plan-4 N7 0.020 +8A0 plan-4 O1 0.020 +8A0 plan-5 C2 0.020 +8A0 plan-5 H1 0.020 +8A0 plan-5 H2 0.020 +8A0 plan-5 N7 0.020 +8A0 plan-6 C2 0.020 +8A0 plan-6 C3 0.020 +8A0 plan-6 C4 0.020 +8A0 plan-6 C8 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8A0 ring-1 C5 NO +8A0 ring-1 C6 NO +8A0 ring-1 C2 NO +8A0 ring-1 C4 NO +8A0 ring-1 C3 NO +8A0 ring-1 O1 NO +8A0 ring-2 C5 YES +8A0 ring-2 C6 YES +8A0 ring-2 C10 YES +8A0 ring-2 N51 YES +8A0 ring-2 N11 YES +8A0 ring-3 C16 YES +8A0 ring-3 C17 YES +8A0 ring-3 C18 YES +8A0 ring-3 C19 YES +8A0 ring-3 C20 YES +8A0 ring-3 C15 YES +8A0 ring-4 C32 YES +8A0 ring-4 C43 YES +8A0 ring-4 C42 YES +8A0 ring-4 C41 YES +8A0 ring-4 C40 YES +8A0 ring-4 C39 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8A0 InChI InChI 1.03 InChI=1S/C25H23F3N4O/c1-13(2)24(20(12-29)22(30)33-23-21(24)15(4)31-32-23)17-9-16(10-18(11-17)25(26,27)28)19-8-6-5-7-14(19)3/h5-11,13H,30H2,1-4H3,(H,31,32)/t24-/m0/s1 -8A0 InChIKey InChI 1.03 UBSNISIBQUMDAM-DEOSSOPVSA-N -8A0 SMILES_CANONICAL CACTVS 3.385 CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3C)C(=C(N)Oc4n[nH]c(C)c14)C#N -8A0 SMILES CACTVS 3.385 CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3C)C(=C(N)Oc4n[nH]c(C)c14)C#N -8A0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1ccccc1c2cc(cc(c2)C(F)(F)F)[C@@]3(c4c([nH]nc4OC(=C3C#N)N)C)C(C)C -8A0 SMILES "OpenEye OEToolkits" 2.0.6 Cc1ccccc1c2cc(cc(c2)C(F)(F)F)C3(c4c([nH]nc4OC(=C3C#N)N)C)C(C)C +8A0 InChI InChI 1.03 "InChI=1S/C25H23F3N4O/c1-13(2)24(20(12-29)22(30)33-23-21(24)15(4)31-32-23)17-9-16(10-18(11-17)25(26,27)28)19-8-6-5-7-14(19)3/h5-11,13H,30H2,1-4H3,(H,31,32)/t24-/m0/s1" +8A0 InChIKey InChI 1.03 UBSNISIBQUMDAM-DEOSSOPVSA-N +8A0 SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3C)C(=C(N)Oc4n[nH]c(C)c14)C#N" +8A0 SMILES CACTVS 3.385 "CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3C)C(=C(N)Oc4n[nH]c(C)c14)C#N" +8A0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccccc1c2cc(cc(c2)C(F)(F)F)[C@@]3(c4c([nH]nc4OC(=C3C#N)N)C)C(C)C" +8A0 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccccc1c2cc(cc(c2)C(F)(F)F)C3(c4c([nH]nc4OC(=C3C#N)N)C)C(C)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8A0 acedrg 243 "dictionary generator" -8A0 acedrg_database 11 "data source" -8A0 rdkit 2017.03.2 "Chemoinformatics tool" -8A0 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8A0 acedrg 326 "dictionary generator" +8A0 acedrg_database 12 "data source" +8A0 rdkit 2023.03.3 "Chemoinformatics tool" +8A0 servalcat 0.4.120 'optimization tool' diff --git a/8/8A3.cif b/8/8A3.cif index 58bce7c88..6bddbdd1b 100644 --- a/8/8A3.cif +++ b/8/8A3.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,166 +7,240 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8A3 8A3 4-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]-~{N}-methyl-~{N}-[2,2,2-tris(fluoranyl)ethyl]benzenesulfonamide NON-POLYMER 67 42 . -# +8A3 8A3 "4-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]-~{N}-methyl-~{N}-[2,2,2-tris(fluoranyl)ethyl]benzenesulfonamide" NON-POLYMER 67 42 . + data_comp_8A3 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8A3 F67 F F 0 140.714 6.113 326.155 -8A3 C56 C CT 0 140.787 7.038 327.112 -8A3 F64 F F 0 141.333 6.444 328.174 -8A3 F65 F F 0 141.663 7.952 326.695 -8A3 C54 C CH2 0 139.445 7.638 327.429 -8A3 N51 N NT 0 138.962 8.583 326.398 -8A3 C55 C CH3 0 138.183 7.980 325.313 -8A3 S44 S S3 0 138.542 10.091 326.870 -8A3 O52 O O 0 138.013 10.773 325.727 -8A3 O53 O O 0 139.673 10.649 327.546 -8A3 C41 C CR6 0 137.228 9.921 328.036 -8A3 C40 C CR16 0 137.474 10.040 329.398 -8A3 C39 C CR16 0 136.429 9.901 330.300 -8A3 C42 C CR16 0 135.943 9.661 327.582 -8A3 C43 C CR16 0 134.905 9.523 328.492 -8A3 C32 C CR6 0 135.122 9.643 329.870 -8A3 C19 C CR6 0 134.007 9.488 330.840 -8A3 C18 C CR16 0 134.135 8.629 331.934 -8A3 C17 C CR6 0 133.096 8.479 332.848 -8A3 C33 C CT 0 133.234 7.554 334.021 -8A3 F49 F F 0 134.492 7.398 334.424 -8A3 F48 F F 0 132.782 6.332 333.763 -8A3 F47 F F 0 132.568 7.968 335.095 -8A3 C16 C CR16 0 131.922 9.197 332.643 -8A3 C20 C CR16 0 132.818 10.197 330.663 -8A3 C15 C CR6 0 131.748 10.052 331.552 -8A3 C4 C CT 0 130.440 10.871 331.325 -8A3 C13 C CH1 0 129.183 10.343 332.110 -8A3 C34 C CH3 0 127.941 11.236 332.052 -8A3 C14 C CH3 0 128.743 8.927 331.740 -8A3 C3 C CR6 0 130.714 12.288 331.867 -8A3 C8 C CSP 0 131.304 12.425 333.146 -8A3 N9 N NSP 0 131.736 12.515 334.208 -8A3 C2 C CR6 0 130.384 13.457 331.154 -8A3 N7 N NH2 0 130.579 14.733 331.517 -8A3 C5 C CR56 0 130.083 10.964 329.863 -8A3 C10 C CR5 0 129.982 10.053 328.834 -8A3 C12 C CH3 0 130.179 8.579 328.807 -8A3 N63 N NR5 0 129.634 10.763 327.745 -8A3 N11 N NRD5 0 129.514 12.093 328.018 -8A3 C6 C CR56 0 129.791 12.207 329.301 -8A3 O1 O O2 0 129.773 13.420 329.933 -8A3 H1 H H 0 139.506 8.100 328.291 -8A3 H2 H H 0 138.792 6.913 327.530 -8A3 H3 H H 0 138.420 7.037 325.216 -8A3 H4 H H 0 138.375 8.447 324.477 -8A3 H5 H H 0 137.230 8.056 325.516 -8A3 H6 H H 0 138.339 10.214 329.711 -8A3 H7 H H 0 136.603 9.984 331.221 -8A3 H8 H H 0 135.774 9.579 326.664 -8A3 H9 H H 0 134.036 9.348 328.175 -8A3 H10 H H 0 134.942 8.152 332.050 -8A3 H11 H H 0 131.214 9.090 333.258 -8A3 H12 H H 0 132.738 10.773 329.923 -8A3 H13 H H 0 129.416 10.307 333.066 -8A3 H14 H H 0 127.700 11.418 331.128 -8A3 H15 H H 0 128.110 12.076 332.512 -8A3 H16 H H 0 127.198 10.784 332.488 -8A3 H17 H H 0 129.516 8.352 331.614 -8A3 H18 H H 0 128.226 8.952 330.917 -8A3 H19 H H 0 128.190 8.564 332.454 -8A3 H20 H H 0 130.961 14.921 332.272 -8A3 H21 H H 0 130.322 15.380 330.996 -8A3 H22 H H 0 130.819 8.322 329.486 -8A3 H23 H H 0 130.511 8.314 327.937 -8A3 H24 H H 0 129.335 8.136 328.977 -8A3 H25 H H 0 129.494 10.422 326.928 +8A3 F67 F1 F F 0 140.373 5.641 326.084 +8A3 C56 C1 C CT 0 140.640 6.739 326.775 +8A3 F64 F2 F F 0 141.391 6.366 327.801 +8A3 F65 F3 F F 0 141.405 7.497 326.004 +8A3 C54 C2 C CH2 0 139.383 7.451 327.222 +8A3 N51 N1 N N30 0 138.864 8.511 326.274 +8A3 C55 C3 C CH3 0 137.972 8.026 325.199 +8A3 S44 S1 S S3 0 138.591 10.052 326.863 +8A3 O52 O1 O O 0 138.150 10.876 325.785 +8A3 O53 O2 O O 0 139.754 10.449 327.587 +8A3 C41 C4 C CR6 0 137.254 9.913 328.018 +8A3 C40 C5 C CR16 0 137.516 9.626 329.347 +8A3 C39 C6 C CR16 0 136.475 9.509 330.249 +8A3 C42 C7 C CR16 0 135.941 10.076 327.600 +8A3 C43 C8 C CR16 0 134.905 9.969 328.514 +8A3 C32 C9 C CR6 0 135.131 9.647 329.864 +8A3 C19 C10 C CR6 0 134.006 9.532 330.876 +8A3 C18 C11 C CR16 0 134.128 8.688 331.987 +8A3 C17 C12 C CR6 0 133.102 8.552 332.913 +8A3 C33 C13 C CT 0 133.263 7.665 334.112 +8A3 F49 F4 F F 0 134.518 7.421 334.457 +8A3 F48 F5 F F 0 132.701 6.481 333.948 +8A3 F47 F6 F F 0 132.726 8.163 335.215 +8A3 C16 C14 C CR16 0 131.914 9.237 332.697 +8A3 C20 C15 C CR16 0 132.773 10.177 330.690 +8A3 C15 C16 C CR6 0 131.702 10.052 331.582 +8A3 C4 C17 C CT 0 130.386 10.855 331.320 +8A3 C13 C18 C CH1 0 129.041 10.372 332.043 +8A3 C34 C19 C CH3 0 127.771 11.256 331.880 +8A3 C14 C20 C CH3 0 128.600 8.900 331.815 +8A3 C3 C21 C CR6 0 130.707 12.262 331.916 +8A3 C8 C22 C CSP 0 131.228 12.355 333.235 +8A3 N9 N2 N NSP 0 131.645 12.429 334.297 +8A3 C2 C23 C CR6 0 130.461 13.427 331.242 +8A3 N7 N3 N NH2 0 130.568 14.685 331.695 +8A3 C5 C24 C CR56 0 130.107 11.002 329.836 +8A3 C10 C25 C CR5 0 129.965 10.155 328.750 +8A3 C12 C26 C CH3 0 130.013 8.677 328.604 +8A3 N63 N4 N NH1 0 129.749 10.942 327.680 +8A3 N11 N5 N N20 0 129.738 12.270 327.972 +8A3 C6 C27 C CR56 0 129.977 12.278 329.270 +8A3 O1 O3 O O 0 130.047 13.469 329.936 +8A3 H1 H1 H H 0 138.680 6.780 327.366 +8A3 H2 H2 H H 0 139.562 7.869 328.091 +8A3 H3 H3 H H 0 137.054 8.002 325.524 +8A3 H4 H4 H H 0 138.238 7.129 324.920 +8A3 H5 H5 H H 0 138.026 8.625 324.434 +8A3 H6 H6 H H 0 138.398 9.506 329.638 +8A3 H7 H7 H H 0 136.683 9.313 331.143 +8A3 H8 H8 H H 0 135.753 10.270 326.704 +8A3 H9 H9 H H 0 134.026 10.072 328.203 +8A3 H10 H10 H H 0 134.934 8.226 332.127 +8A3 H11 H11 H H 0 131.222 9.135 333.323 +8A3 H12 H12 H H 0 132.670 10.747 329.938 +8A3 H13 H13 H H 0 129.216 10.406 333.018 +8A3 H14 H14 H H 0 127.984 12.183 332.070 +8A3 H15 H15 H H 0 127.081 10.961 332.500 +8A3 H16 H16 H H 0 127.434 11.189 330.969 +8A3 H17 H17 H H 0 128.096 8.826 330.986 +8A3 H18 H18 H H 0 128.044 8.606 332.557 +8A3 H19 H19 H H 0 129.380 8.327 331.758 +8A3 H20 H20 H H 0 130.389 15.362 331.171 +8A3 H21 H21 H H 0 130.812 14.849 332.514 +8A3 H22 H22 H H 0 130.607 8.305 329.270 +8A3 H23 H23 H H 0 130.336 8.450 327.721 +8A3 H24 H24 H H 0 129.125 8.312 328.725 +8A3 H25 H25 H H 0 129.618 10.654 326.862 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8A3 F67 F(CCFF) +8A3 C56 C(CHHN)(F)3 +8A3 F64 F(CCFF) +8A3 F65 F(CCFF) +8A3 C54 C(CF3)(NCS)(H)2 +8A3 N51 N(SC[6a]OO)(CCHH)(CH3) +8A3 C55 C(NCS)(H)3 +8A3 S44 S(C[6a]C[6a]2)(NCC)(O)2 +8A3 O52 O(SC[6a]NO) +8A3 O53 O(SC[6a]NO) +8A3 C41 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +8A3 C40 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +8A3 C39 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|S<4>,3|C<3>} +8A3 C42 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +8A3 C43 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|S<4>,3|C<3>} +8A3 C32 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +8A3 C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{2|C<4>,2|H<1>,3|C<3>} +8A3 C18 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +8A3 C17 C[6a](C[6a]C[6a]H)2(CF3){1|C<4>,2|C<3>} +8A3 C33 C(C[6a]C[6a]2)(F)3 +8A3 F49 F(CC[6a]FF) +8A3 F48 F(CC[6a]FF) +8A3 F47 F(CC[6a]FF) +8A3 C16 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]C)(H){1|C<4>,2|H<1>,3|C<3>} +8A3 C20 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]2)(H){1|C<4>,2|H<1>,5|C<3>} +8A3 C15 C[6a](C[6]C[5a,6]C[6]C)(C[6a]C[6a]H)2{1|C<2>,1|C<4>,5|C<3>} +8A3 C4 C[6](C[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]C)(CCCH){1|C<4>,1|N<2>,1|O<2>,2|C<3>,2|H<1>,2|N<3>} +8A3 C13 C(C[6]C[5a,6]C[6a]C[6])(CH3)2(H) +8A3 C34 C(CC[6]CH)(H)3 +8A3 C14 C(CC[6]CH)(H)3 +8A3 C3 C[6](C[6]C[5a,6]C[6a]C)(C[6]O[6]N)(CN){4|C<3>} +8A3 C8 C(C[6]C[6]2)(N) +8A3 N9 N(CC[6]) +8A3 C2 C[6](O[6]C[5a,6])(C[6]C[6]C)(NHH){1|C<4>,1|N<2>,2|C<3>} +8A3 N7 N(C[6]C[6]O[6])(H)2 +8A3 C5 C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]C)(C[5a]N[5a]C){1|C<2>,1|H<1>,3|C<3>} +8A3 C10 C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3){1|C<4>,1|O<2>,2|C<3>} +8A3 C12 C(C[5a]C[5a,6]N[5a])(H)3 +8A3 N63 N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<4>,1|O<2>} +8A3 N11 N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H){1|C<3>,2|C<4>} +8A3 C6 C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(O[6]C[6]){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +8A3 O1 O[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]N){1|C<2>,1|C<3>,1|C<4>,1|N<3>} +8A3 H1 H(CCHN) +8A3 H2 H(CCHN) +8A3 H3 H(CHHN) +8A3 H4 H(CHHN) +8A3 H5 H(CHHN) +8A3 H6 H(C[6a]C[6a]2) +8A3 H7 H(C[6a]C[6a]2) +8A3 H8 H(C[6a]C[6a]2) +8A3 H9 H(C[6a]C[6a]2) +8A3 H10 H(C[6a]C[6a]2) +8A3 H11 H(C[6a]C[6a]2) +8A3 H12 H(C[6a]C[6a]2) +8A3 H13 H(CC[6]CC) +8A3 H14 H(CCHH) +8A3 H15 H(CCHH) +8A3 H16 H(CCHH) +8A3 H17 H(CCHH) +8A3 H18 H(CCHH) +8A3 H19 H(CCHH) +8A3 H20 H(NC[6]H) +8A3 H21 H(NC[6]H) +8A3 H22 H(CC[5a]HH) +8A3 H23 H(CC[5a]HH) +8A3 H24 H(CC[5a]HH) +8A3 H25 H(N[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8A3 S44 O52 DOUBLE n 1.431 0.0100 1.431 0.0100 -8A3 F67 C56 SINGLE n 1.333 0.0100 1.333 0.0100 -8A3 N51 C55 SINGLE n 1.461 0.0113 1.461 0.0113 -8A3 N51 S44 SINGLE n 1.631 0.0107 1.631 0.0107 -8A3 C54 N51 SINGLE n 1.475 0.0100 1.475 0.0100 -8A3 S44 O53 DOUBLE n 1.431 0.0100 1.431 0.0100 -8A3 S44 C41 SINGLE n 1.763 0.0100 1.763 0.0100 -8A3 C56 F65 SINGLE n 1.333 0.0100 1.333 0.0100 -8A3 C41 C42 DOUBLE y 1.384 0.0100 1.384 0.0100 -8A3 C42 C43 SINGLE y 1.384 0.0100 1.384 0.0100 -8A3 C56 C54 SINGLE n 1.503 0.0141 1.503 0.0141 -8A3 C56 F64 SINGLE n 1.333 0.0100 1.333 0.0100 -8A3 C41 C40 SINGLE y 1.384 0.0100 1.384 0.0100 -8A3 N63 N11 SINGLE y 1.361 0.0100 1.361 0.0100 -8A3 C10 N63 SINGLE y 1.348 0.0100 1.348 0.0100 -8A3 C43 C32 DOUBLE y 1.396 0.0111 1.396 0.0111 -8A3 C10 C12 SINGLE n 1.487 0.0100 1.487 0.0100 -8A3 N11 C6 DOUBLE y 1.314 0.0100 1.314 0.0100 -8A3 C5 C10 DOUBLE y 1.381 0.0187 1.381 0.0187 -8A3 C40 C39 DOUBLE y 1.384 0.0100 1.384 0.0100 -8A3 C39 C32 SINGLE y 1.396 0.0111 1.396 0.0111 -8A3 C32 C19 SINGLE n 1.486 0.0100 1.486 0.0100 -8A3 C5 C6 SINGLE y 1.396 0.0200 1.396 0.0200 -8A3 C6 O1 SINGLE n 1.368 0.0100 1.368 0.0100 -8A3 C4 C5 SINGLE n 1.500 0.0100 1.500 0.0100 -8A3 C19 C20 SINGLE y 1.392 0.0100 1.392 0.0100 -8A3 C20 C15 DOUBLE y 1.389 0.0100 1.389 0.0100 -8A3 C19 C18 DOUBLE y 1.395 0.0100 1.395 0.0100 -8A3 C2 O1 SINGLE n 1.362 0.0100 1.362 0.0100 -8A3 C13 C14 SINGLE n 1.522 0.0129 1.522 0.0129 -8A3 C15 C4 SINGLE n 1.547 0.0100 1.547 0.0100 -8A3 C4 C13 SINGLE n 1.540 0.0145 1.540 0.0145 -8A3 C4 C3 SINGLE n 1.510 0.0182 1.510 0.0182 -8A3 C16 C15 SINGLE y 1.387 0.0100 1.387 0.0100 -8A3 C18 C17 SINGLE y 1.388 0.0100 1.388 0.0100 -8A3 C13 C34 SINGLE n 1.522 0.0129 1.522 0.0129 -8A3 C3 C2 DOUBLE n 1.373 0.0200 1.373 0.0200 -8A3 C2 N7 SINGLE n 1.337 0.0100 1.337 0.0100 -8A3 C3 C8 SINGLE n 1.413 0.0100 1.413 0.0100 -8A3 C17 C16 DOUBLE y 1.386 0.0100 1.386 0.0100 -8A3 C17 C33 SINGLE n 1.495 0.0100 1.495 0.0100 -8A3 C33 F48 SINGLE n 1.329 0.0183 1.329 0.0183 -8A3 C8 N9 TRIPLE n 1.149 0.0200 1.149 0.0200 -8A3 C33 F49 SINGLE n 1.329 0.0183 1.329 0.0183 -8A3 C33 F47 SINGLE n 1.329 0.0183 1.329 0.0183 -8A3 C54 H1 SINGLE n 1.089 0.0100 0.980 0.0143 -8A3 C54 H2 SINGLE n 1.089 0.0100 0.980 0.0143 -8A3 C55 H3 SINGLE n 1.089 0.0100 0.977 0.0113 -8A3 C55 H4 SINGLE n 1.089 0.0100 0.977 0.0113 -8A3 C55 H5 SINGLE n 1.089 0.0100 0.977 0.0113 -8A3 C40 H6 SINGLE n 1.082 0.0130 0.937 0.0111 -8A3 C39 H7 SINGLE n 1.082 0.0130 0.941 0.0100 -8A3 C42 H8 SINGLE n 1.082 0.0130 0.937 0.0111 -8A3 C43 H9 SINGLE n 1.082 0.0130 0.941 0.0100 -8A3 C18 H10 SINGLE n 1.082 0.0130 0.944 0.0200 -8A3 C16 H11 SINGLE n 1.082 0.0130 0.946 0.0100 -8A3 C20 H12 SINGLE n 1.082 0.0130 0.942 0.0177 -8A3 C13 H13 SINGLE n 1.089 0.0100 0.988 0.0188 -8A3 C34 H14 SINGLE n 1.089 0.0100 0.973 0.0146 -8A3 C34 H15 SINGLE n 1.089 0.0100 0.973 0.0146 -8A3 C34 H16 SINGLE n 1.089 0.0100 0.973 0.0146 -8A3 C14 H17 SINGLE n 1.089 0.0100 0.973 0.0146 -8A3 C14 H18 SINGLE n 1.089 0.0100 0.973 0.0146 -8A3 C14 H19 SINGLE n 1.089 0.0100 0.973 0.0146 -8A3 N7 H20 SINGLE n 1.016 0.0100 0.868 0.0193 -8A3 N7 H21 SINGLE n 1.016 0.0100 0.868 0.0193 -8A3 C12 H22 SINGLE n 1.089 0.0100 0.968 0.0120 -8A3 C12 H23 SINGLE n 1.089 0.0100 0.968 0.0120 -8A3 C12 H24 SINGLE n 1.089 0.0100 0.968 0.0120 -8A3 N63 H25 SINGLE n 1.016 0.0100 0.896 0.0200 +8A3 S44 O52 DOUBLE n 1.426 0.0100 1.426 0.0100 +8A3 F67 C56 SINGLE n 1.325 0.0144 1.325 0.0144 +8A3 N51 C55 SINGLE n 1.461 0.0166 1.461 0.0166 +8A3 N51 S44 SINGLE n 1.643 0.0200 1.643 0.0200 +8A3 C54 N51 SINGLE n 1.477 0.0200 1.477 0.0200 +8A3 S44 O53 DOUBLE n 1.426 0.0100 1.426 0.0100 +8A3 S44 C41 SINGLE n 1.762 0.0148 1.762 0.0148 +8A3 C56 F65 SINGLE n 1.325 0.0144 1.325 0.0144 +8A3 C41 C42 DOUBLE y 1.387 0.0100 1.387 0.0100 +8A3 C42 C43 SINGLE y 1.384 0.0100 1.384 0.0100 +8A3 C56 C54 SINGLE n 1.509 0.0144 1.509 0.0144 +8A3 C56 F64 SINGLE n 1.325 0.0144 1.325 0.0144 +8A3 C41 C40 SINGLE y 1.387 0.0100 1.387 0.0100 +8A3 N63 N11 SINGLE y 1.361 0.0100 1.361 0.0100 +8A3 C10 N63 SINGLE y 1.348 0.0100 1.348 0.0100 +8A3 C43 C32 DOUBLE y 1.394 0.0132 1.394 0.0132 +8A3 C10 C12 SINGLE n 1.486 0.0100 1.486 0.0100 +8A3 N11 C6 DOUBLE y 1.320 0.0100 1.320 0.0100 +8A3 C5 C10 DOUBLE y 1.379 0.0100 1.379 0.0100 +8A3 C40 C39 DOUBLE y 1.384 0.0100 1.384 0.0100 +8A3 C39 C32 SINGLE y 1.394 0.0132 1.394 0.0132 +8A3 C32 C19 SINGLE n 1.486 0.0138 1.486 0.0138 +8A3 C5 C6 SINGLE y 1.395 0.0200 1.395 0.0200 +8A3 C6 O1 SINGLE n 1.367 0.0100 1.367 0.0100 +8A3 C4 C5 SINGLE n 1.505 0.0100 1.505 0.0100 +8A3 C19 C20 SINGLE y 1.396 0.0100 1.396 0.0100 +8A3 C20 C15 DOUBLE y 1.391 0.0100 1.391 0.0100 +8A3 C19 C18 DOUBLE y 1.396 0.0100 1.396 0.0100 +8A3 C2 O1 SINGLE n 1.368 0.0100 1.368 0.0100 +8A3 C13 C14 SINGLE n 1.526 0.0167 1.526 0.0167 +8A3 C15 C4 SINGLE n 1.543 0.0100 1.543 0.0100 +8A3 C4 C13 SINGLE n 1.542 0.0152 1.542 0.0152 +8A3 C4 C3 SINGLE n 1.522 0.0165 1.522 0.0165 +8A3 C16 C15 SINGLE y 1.390 0.0100 1.390 0.0100 +8A3 C18 C17 SINGLE y 1.390 0.0100 1.390 0.0100 +8A3 C13 C34 SINGLE n 1.526 0.0167 1.526 0.0167 +8A3 C3 C2 DOUBLE n 1.358 0.0100 1.358 0.0100 +8A3 C2 N7 SINGLE n 1.336 0.0100 1.336 0.0100 +8A3 C3 C8 SINGLE n 1.416 0.0100 1.416 0.0100 +8A3 C17 C16 DOUBLE y 1.390 0.0100 1.390 0.0100 +8A3 C17 C33 SINGLE n 1.495 0.0100 1.495 0.0100 +8A3 C33 F48 SINGLE n 1.323 0.0200 1.323 0.0200 +8A3 C8 N9 TRIPLE n 1.144 0.0144 1.144 0.0144 +8A3 C33 F49 SINGLE n 1.323 0.0200 1.323 0.0200 +8A3 C33 F47 SINGLE n 1.323 0.0200 1.323 0.0200 +8A3 C54 H1 SINGLE n 1.092 0.0100 0.981 0.0171 +8A3 C54 H2 SINGLE n 1.092 0.0100 0.981 0.0171 +8A3 C55 H3 SINGLE n 1.092 0.0100 0.974 0.0200 +8A3 C55 H4 SINGLE n 1.092 0.0100 0.974 0.0200 +8A3 C55 H5 SINGLE n 1.092 0.0100 0.974 0.0200 +8A3 C40 H6 SINGLE n 1.085 0.0150 0.937 0.0168 +8A3 C39 H7 SINGLE n 1.085 0.0150 0.940 0.0130 +8A3 C42 H8 SINGLE n 1.085 0.0150 0.937 0.0168 +8A3 C43 H9 SINGLE n 1.085 0.0150 0.940 0.0130 +8A3 C18 H10 SINGLE n 1.085 0.0150 0.943 0.0173 +8A3 C16 H11 SINGLE n 1.085 0.0150 0.941 0.0130 +8A3 C20 H12 SINGLE n 1.085 0.0150 0.950 0.0100 +8A3 C13 H13 SINGLE n 1.092 0.0100 0.992 0.0178 +8A3 C34 H14 SINGLE n 1.092 0.0100 0.972 0.0156 +8A3 C34 H15 SINGLE n 1.092 0.0100 0.972 0.0156 +8A3 C34 H16 SINGLE n 1.092 0.0100 0.972 0.0156 +8A3 C14 H17 SINGLE n 1.092 0.0100 0.972 0.0156 +8A3 C14 H18 SINGLE n 1.092 0.0100 0.972 0.0156 +8A3 C14 H19 SINGLE n 1.092 0.0100 0.972 0.0156 +8A3 N7 H20 SINGLE n 1.013 0.0120 0.872 0.0200 +8A3 N7 H21 SINGLE n 1.013 0.0120 0.872 0.0200 +8A3 C12 H22 SINGLE n 1.092 0.0100 0.967 0.0110 +8A3 C12 H23 SINGLE n 1.092 0.0100 0.967 0.0110 +8A3 C12 H24 SINGLE n 1.092 0.0100 0.967 0.0110 +8A3 N63 H25 SINGLE n 1.013 0.0120 0.877 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -175,129 +248,130 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8A3 F67 C56 F65 106.759 1.50 -8A3 F67 C56 C54 112.275 1.50 -8A3 F67 C56 F64 106.759 1.50 -8A3 F65 C56 C54 112.275 1.50 -8A3 F65 C56 F64 106.759 1.50 -8A3 C54 C56 F64 112.275 1.50 -8A3 N51 C54 C56 113.561 1.50 -8A3 N51 C54 H1 109.008 1.50 -8A3 N51 C54 H2 109.008 1.50 -8A3 C56 C54 H1 108.942 1.50 -8A3 C56 C54 H2 108.942 1.50 -8A3 H1 C54 H2 107.873 1.50 -8A3 C55 N51 S44 116.663 2.90 -8A3 C55 N51 C54 114.935 1.50 -8A3 S44 N51 C54 117.775 1.76 -8A3 N51 C55 H3 109.483 1.50 -8A3 N51 C55 H4 109.483 1.50 -8A3 N51 C55 H5 109.483 1.50 -8A3 H3 C55 H4 109.476 1.50 -8A3 H3 C55 H5 109.476 1.50 -8A3 H4 C55 H5 109.476 1.50 -8A3 O52 S44 N51 107.221 1.50 -8A3 O52 S44 O53 119.635 1.50 -8A3 O52 S44 C41 107.820 1.50 -8A3 N51 S44 O53 107.221 1.50 -8A3 N51 S44 C41 107.449 1.50 -8A3 O53 S44 C41 107.820 1.50 -8A3 S44 C41 C42 119.846 1.50 -8A3 S44 C41 C40 119.846 1.50 -8A3 C42 C41 C40 120.309 1.50 -8A3 C41 C40 C39 119.669 1.50 -8A3 C41 C40 H6 120.281 1.50 -8A3 C39 C40 H6 120.049 1.50 -8A3 C40 C39 C32 121.317 1.50 -8A3 C40 C39 H7 119.287 1.50 -8A3 C32 C39 H7 119.396 1.50 -8A3 C41 C42 C43 119.669 1.50 -8A3 C41 C42 H8 120.281 1.50 -8A3 C43 C42 H8 120.049 1.50 -8A3 C42 C43 C32 121.317 1.50 -8A3 C42 C43 H9 119.287 1.50 -8A3 C32 C43 H9 119.396 1.50 -8A3 C43 C32 C39 117.719 1.50 -8A3 C43 C32 C19 121.141 1.50 -8A3 C39 C32 C19 121.141 1.50 -8A3 C32 C19 C20 120.296 1.50 -8A3 C32 C19 C18 120.896 1.50 -8A3 C20 C19 C18 118.808 1.50 -8A3 C19 C18 C17 120.844 1.50 -8A3 C19 C18 H10 119.312 1.50 -8A3 C17 C18 H10 119.844 1.50 -8A3 C18 C17 C16 119.031 1.50 -8A3 C18 C17 C33 120.482 1.50 -8A3 C16 C17 C33 120.488 1.50 -8A3 C17 C33 F48 112.813 1.50 -8A3 C17 C33 F49 112.813 1.50 -8A3 C17 C33 F47 112.813 1.50 -8A3 F48 C33 F49 105.974 1.50 -8A3 F48 C33 F47 105.974 1.50 -8A3 F49 C33 F47 105.974 1.50 -8A3 C15 C16 C17 121.968 1.50 -8A3 C15 C16 H11 118.762 1.50 -8A3 C17 C16 H11 119.270 1.50 -8A3 C19 C20 C15 120.281 1.53 -8A3 C19 C20 H12 119.858 1.50 -8A3 C15 C20 H12 119.861 1.50 -8A3 C20 C15 C4 120.466 1.78 -8A3 C20 C15 C16 119.067 1.50 -8A3 C4 C15 C16 120.466 1.78 -8A3 C5 C4 C15 112.967 1.87 -8A3 C5 C4 C13 111.002 2.24 -8A3 C5 C4 C3 110.054 2.92 -8A3 C15 C4 C13 110.263 2.03 -8A3 C15 C4 C3 111.501 2.34 -8A3 C13 C4 C3 110.115 2.66 -8A3 C14 C13 C4 113.198 2.74 -8A3 C14 C13 C34 110.284 1.50 -8A3 C14 C13 H13 107.250 1.50 -8A3 C4 C13 C34 113.198 2.74 -8A3 C4 C13 H13 109.342 1.50 -8A3 C34 C13 H13 107.250 1.50 -8A3 C13 C34 H14 109.595 1.50 -8A3 C13 C34 H15 109.595 1.50 -8A3 C13 C34 H16 109.595 1.50 -8A3 H14 C34 H15 109.356 1.50 -8A3 H14 C34 H16 109.356 1.50 -8A3 H15 C34 H16 109.356 1.50 -8A3 C13 C14 H17 109.595 1.50 -8A3 C13 C14 H18 109.595 1.50 -8A3 C13 C14 H19 109.595 1.50 -8A3 H17 C14 H18 109.356 1.50 -8A3 H17 C14 H19 109.356 1.50 -8A3 H18 C14 H19 109.356 1.50 -8A3 C4 C3 C2 121.623 3.00 -8A3 C4 C3 C8 119.591 2.34 -8A3 C2 C3 C8 118.787 1.50 -8A3 C3 C8 N9 177.512 1.74 -8A3 O1 C2 C3 122.371 1.50 -8A3 O1 C2 N7 109.961 1.50 -8A3 C3 C2 N7 127.668 1.50 -8A3 C2 N7 H20 120.064 1.50 -8A3 C2 N7 H21 120.064 1.50 -8A3 H20 N7 H21 119.872 1.63 -8A3 C10 C5 C6 107.543 1.55 -8A3 C10 C5 C4 130.562 2.34 -8A3 C6 C5 C4 121.895 2.35 -8A3 N63 C10 C12 122.865 1.50 -8A3 N63 C10 C5 107.798 1.64 -8A3 C12 C10 C5 129.337 1.75 -8A3 C10 C12 H22 109.478 1.50 -8A3 C10 C12 H23 109.478 1.50 -8A3 C10 C12 H24 109.478 1.50 -8A3 H22 C12 H23 109.368 1.50 -8A3 H22 C12 H24 109.368 1.50 -8A3 H23 C12 H24 109.368 1.50 -8A3 N11 N63 C10 112.104 1.50 -8A3 N11 N63 H25 122.711 2.50 -8A3 C10 N63 H25 125.186 1.50 -8A3 N63 N11 C6 103.666 1.50 -8A3 N11 C6 C5 108.889 2.33 -8A3 N11 C6 O1 121.641 1.50 -8A3 C5 C6 O1 129.470 1.70 -8A3 C6 O1 C2 115.727 1.50 +8A3 F67 C56 F65 106.653 1.50 +8A3 F67 C56 C54 112.263 1.50 +8A3 F67 C56 F64 106.653 1.50 +8A3 F65 C56 C54 112.263 1.50 +8A3 F65 C56 F64 106.653 1.50 +8A3 C54 C56 F64 112.263 1.50 +8A3 N51 C54 C56 113.620 3.00 +8A3 N51 C54 H1 109.015 1.50 +8A3 N51 C54 H2 109.015 1.50 +8A3 C56 C54 H1 109.197 1.50 +8A3 C56 C54 H2 109.197 1.50 +8A3 H1 C54 H2 108.003 1.50 +8A3 C55 N51 S44 116.762 3.00 +8A3 C55 N51 C54 114.988 1.50 +8A3 S44 N51 C54 117.485 3.00 +8A3 N51 C55 H3 109.593 1.50 +8A3 N51 C55 H4 109.593 1.50 +8A3 N51 C55 H5 109.593 1.50 +8A3 H3 C55 H4 109.410 1.50 +8A3 H3 C55 H5 109.410 1.50 +8A3 H4 C55 H5 109.410 1.50 +8A3 O52 S44 N51 107.360 1.50 +8A3 O52 S44 O53 119.811 1.50 +8A3 O52 S44 C41 107.851 1.50 +8A3 N51 S44 O53 107.360 1.50 +8A3 N51 S44 C41 107.150 1.50 +8A3 O53 S44 C41 107.851 1.50 +8A3 S44 C41 C42 119.814 1.50 +8A3 S44 C41 C40 119.814 1.50 +8A3 C42 C41 C40 120.373 1.50 +8A3 C41 C40 C39 119.659 1.50 +8A3 C41 C40 H6 120.242 1.50 +8A3 C39 C40 H6 120.092 1.50 +8A3 C40 C39 C32 121.293 1.50 +8A3 C40 C39 H7 119.276 1.50 +8A3 C32 C39 H7 119.431 1.50 +8A3 C41 C42 C43 119.659 1.50 +8A3 C41 C42 H8 120.242 1.50 +8A3 C43 C42 H8 120.092 1.50 +8A3 C42 C43 C32 121.293 1.50 +8A3 C42 C43 H9 119.276 1.50 +8A3 C32 C43 H9 119.431 1.50 +8A3 C43 C32 C39 117.739 1.50 +8A3 C43 C32 C19 121.130 1.50 +8A3 C39 C32 C19 121.130 1.50 +8A3 C32 C19 C20 120.376 1.50 +8A3 C32 C19 C18 120.844 1.50 +8A3 C20 C19 C18 118.780 1.50 +8A3 C19 C18 C17 120.874 1.50 +8A3 C19 C18 H10 119.307 1.50 +8A3 C17 C18 H10 119.819 1.50 +8A3 C18 C17 C16 119.002 1.50 +8A3 C18 C17 C33 120.126 1.50 +8A3 C16 C17 C33 120.872 1.50 +8A3 C17 C33 F48 112.985 1.80 +8A3 C17 C33 F49 112.985 1.80 +8A3 C17 C33 F47 112.985 1.80 +8A3 F48 C33 F49 105.767 3.00 +8A3 F48 C33 F47 105.767 3.00 +8A3 F49 C33 F47 105.767 3.00 +8A3 C15 C16 C17 121.951 1.50 +8A3 C15 C16 H11 118.749 1.50 +8A3 C17 C16 H11 119.300 1.50 +8A3 C19 C20 C15 120.404 3.00 +8A3 C19 C20 H12 119.861 1.50 +8A3 C15 C20 H12 119.735 1.50 +8A3 C20 C15 C4 120.505 3.00 +8A3 C20 C15 C16 118.989 1.50 +8A3 C4 C15 C16 120.505 3.00 +8A3 C5 C4 C15 112.017 2.58 +8A3 C5 C4 C13 110.911 3.00 +8A3 C5 C4 C3 109.066 3.00 +8A3 C15 C4 C13 110.218 3.00 +8A3 C15 C4 C3 108.926 3.00 +8A3 C13 C4 C3 109.982 3.00 +8A3 C14 C13 C4 113.226 3.00 +8A3 C14 C13 C34 110.590 1.91 +8A3 C14 C13 H13 107.442 1.84 +8A3 C4 C13 C34 113.226 3.00 +8A3 C4 C13 H13 109.325 1.50 +8A3 C34 C13 H13 107.442 1.84 +8A3 C13 C34 H14 109.562 1.50 +8A3 C13 C34 H15 109.562 1.50 +8A3 C13 C34 H16 109.562 1.50 +8A3 H14 C34 H15 109.348 1.81 +8A3 H14 C34 H16 109.348 1.81 +8A3 H15 C34 H16 109.348 1.81 +8A3 C13 C14 H17 109.562 1.50 +8A3 C13 C14 H18 109.562 1.50 +8A3 C13 C14 H19 109.562 1.50 +8A3 H17 C14 H18 109.348 1.81 +8A3 H17 C14 H19 109.348 1.81 +8A3 H18 C14 H19 109.348 1.81 +8A3 C4 C3 C2 121.987 3.00 +8A3 C4 C3 C8 119.001 3.00 +8A3 C2 C3 C8 119.012 1.50 +8A3 C3 C8 N9 180.000 3.00 +8A3 O1 C2 C3 122.885 1.50 +8A3 O1 C2 N7 109.594 1.50 +8A3 C3 C2 N7 127.521 1.50 +8A3 C2 N7 H20 120.116 1.96 +8A3 C2 N7 H21 120.116 1.96 +8A3 H20 N7 H21 119.768 3.00 +8A3 C10 C5 C6 104.574 1.50 +8A3 C10 C5 C4 131.581 3.00 +8A3 C6 C5 C4 123.845 3.00 +8A3 N63 C10 C12 121.486 1.50 +8A3 N63 C10 C5 106.701 1.50 +8A3 C12 C10 C5 131.813 1.50 +8A3 C10 C12 H22 109.472 1.50 +8A3 C10 C12 H23 109.472 1.50 +8A3 C10 C12 H24 109.472 1.50 +8A3 H22 C12 H23 109.401 1.50 +8A3 H22 C12 H24 109.401 1.50 +8A3 H23 C12 H24 109.401 1.50 +8A3 N11 N63 C10 113.577 1.50 +8A3 N11 N63 H25 121.398 3.00 +8A3 C10 N63 H25 125.025 3.00 +8A3 N63 N11 C6 101.909 1.50 +8A3 N11 C6 C5 113.240 1.50 +8A3 N11 C6 O1 120.069 1.50 +8A3 C5 C6 O1 126.691 1.50 +8A3 C6 O1 C2 115.413 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -308,42 +382,42 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8A3 const_58 C39 C40 C41 S44 180.000 10.0 2 -8A3 const_39 S44 C41 C42 C43 180.000 10.0 2 -8A3 const_53 C32 C39 C40 C41 0.000 10.0 2 -8A3 const_49 C43 C32 C39 C40 0.000 10.0 2 -8A3 const_41 C41 C42 C43 C32 0.000 10.0 2 -8A3 const_45 C39 C32 C43 C42 0.000 10.0 2 -8A3 sp2_sp2_9 C20 C19 C32 C43 180.000 5.0 2 -8A3 const_62 C17 C18 C19 C32 180.000 10.0 2 -8A3 const_15 C32 C19 C20 C15 180.000 10.0 2 -8A3 const_31 C33 C17 C18 C19 180.000 10.0 2 -8A3 sp2_sp3_31 C18 C17 C33 F48 150.000 10.0 6 -8A3 const_26 C15 C16 C17 C33 180.000 10.0 2 -8A3 sp3_sp3_19 N51 C54 C56 F67 180.000 10.0 3 -8A3 const_21 C20 C15 C16 C17 0.000 10.0 2 -8A3 const_19 C4 C15 C20 C19 180.000 10.0 2 -8A3 sp2_sp3_20 C20 C15 C4 C13 -90.000 10.0 6 -8A3 sp3_sp3_40 C14 C13 C4 C5 60.000 10.0 3 -8A3 sp2_sp3_30 C8 C3 C4 C13 60.000 10.0 6 -8A3 sp2_sp3_6 C10 C5 C4 C13 60.000 10.0 6 -8A3 sp3_sp3_46 C14 C13 C34 H14 180.000 10.0 3 -8A3 sp3_sp3_31 C34 C13 C14 H17 60.000 10.0 3 -8A3 other_tor_1 N9 C8 C3 C4 90.000 10.0 1 -8A3 sp2_sp2_8 N7 C2 C3 C8 0.000 5.0 2 -8A3 sp2_sp2_15 O1 C2 N7 H20 0.000 5.0 2 -8A3 sp2_sp2_4 N7 C2 O1 C6 180.000 5.0 2 -8A3 const_sp2_sp2_3 C12 C10 C5 C6 180.000 5.0 2 -8A3 const_33 C10 C5 C6 N11 0.000 10.0 2 -8A3 sp2_sp3_13 N63 C10 C12 H22 150.000 10.0 6 -8A3 const_sp2_sp2_7 C12 C10 N63 N11 180.000 5.0 2 -8A3 const_sp2_sp2_9 C6 N11 N63 C10 0.000 5.0 2 -8A3 const_11 C5 C6 N11 N63 0.000 10.0 2 -8A3 sp2_sp2_2 N11 C6 O1 C2 180.000 5.0 2 -8A3 sp3_sp3_13 C56 C54 N51 C55 180.000 10.0 3 -8A3 sp3_sp3_1 H3 C55 N51 S44 180.000 10.0 3 -8A3 sp3_sp3_8 C55 N51 S44 O52 -60.000 10.0 3 -8A3 sp2_sp3_7 C42 C41 S44 O52 150.000 10.0 6 +8A3 const_0 C39 C40 C41 S44 180.000 0.0 1 +8A3 const_1 S44 C41 C42 C43 180.000 0.0 1 +8A3 const_2 C32 C39 C40 C41 0.000 0.0 1 +8A3 const_3 C43 C32 C39 C40 0.000 0.0 1 +8A3 const_4 C41 C42 C43 C32 0.000 0.0 1 +8A3 const_5 C39 C32 C43 C42 0.000 0.0 1 +8A3 sp2_sp2_1 C20 C19 C32 C43 180.000 5.0 2 +8A3 const_6 C17 C18 C19 C32 180.000 0.0 1 +8A3 const_7 C32 C19 C20 C15 180.000 0.0 1 +8A3 const_8 C33 C17 C18 C19 180.000 0.0 1 +8A3 sp2_sp3_1 C18 C17 C33 F48 150.000 20.0 6 +8A3 const_9 C15 C16 C17 C33 180.000 0.0 1 +8A3 sp3_sp3_1 N51 C54 C56 F67 180.000 10.0 3 +8A3 const_10 C20 C15 C16 C17 0.000 0.0 1 +8A3 const_11 C4 C15 C20 C19 180.000 0.0 1 +8A3 sp2_sp3_2 C20 C15 C4 C13 -90.000 20.0 6 +8A3 sp3_sp3_2 C14 C13 C4 C5 60.000 10.0 3 +8A3 sp2_sp3_3 C8 C3 C4 C13 60.000 20.0 6 +8A3 sp2_sp3_4 C10 C5 C4 C13 60.000 20.0 6 +8A3 sp3_sp3_3 C14 C13 C34 H14 180.000 10.0 3 +8A3 sp3_sp3_4 C34 C13 C14 H17 60.000 10.0 3 +8A3 sp2_sp2_2 N7 C2 C3 C8 0.000 5.0 1 +8A3 sp2_sp2_3 O1 C2 N7 H20 0.000 5.0 2 +8A3 sp2_sp2_4 N7 C2 O1 C6 180.000 5.0 1 +8A3 const_12 C12 C10 C5 C6 180.000 0.0 1 +8A3 const_13 C10 C5 C6 N11 0.000 0.0 1 +8A3 sp2_sp3_5 N63 C10 C12 H22 150.000 20.0 6 +8A3 const_14 C12 C10 N63 N11 180.000 0.0 1 +8A3 const_15 C6 N11 N63 C10 0.000 0.0 1 +8A3 const_16 C5 C6 N11 N63 0.000 0.0 1 +8A3 sp2_sp2_5 N11 C6 O1 C2 180.000 5.0 1 +8A3 sp3_sp3_5 C56 C54 N51 C55 -60.000 10.0 3 +8A3 sp3_sp3_6 H3 C55 N51 S44 -60.000 10.0 3 +8A3 sp3_sp3_7 C55 N51 S44 O52 -60.000 10.0 3 +8A3 sp2_sp3_6 C42 C41 S44 O52 150.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -352,80 +426,112 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8A3 chir_1 C56 F67 F65 F64 both -8A3 chir_2 N51 S44 C54 C55 negative -8A3 chir_3 S44 O52 O53 N51 both -8A3 chir_4 C33 F48 F49 F47 both -8A3 chir_5 C4 C5 C3 C15 positive -8A3 chir_6 C13 C4 C14 C34 both +8A3 chir_1 C4 C5 C3 C15 positive +8A3 chir_2 C56 F67 F65 F64 both +8A3 chir_3 N51 S44 C54 C55 both +8A3 chir_4 S44 O52 O53 N51 both +8A3 chir_5 C33 F48 F49 F47 both +8A3 chir_6 C13 C4 C14 C34 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8A3 plan-1 C19 0.020 -8A3 plan-1 C32 0.020 -8A3 plan-1 C39 0.020 -8A3 plan-1 C40 0.020 -8A3 plan-1 C41 0.020 -8A3 plan-1 C42 0.020 -8A3 plan-1 C43 0.020 -8A3 plan-1 H6 0.020 -8A3 plan-1 H7 0.020 -8A3 plan-1 H8 0.020 -8A3 plan-1 H9 0.020 -8A3 plan-1 S44 0.020 -8A3 plan-2 C15 0.020 -8A3 plan-2 C16 0.020 -8A3 plan-2 C17 0.020 -8A3 plan-2 C18 0.020 -8A3 plan-2 C19 0.020 -8A3 plan-2 C20 0.020 -8A3 plan-2 C32 0.020 -8A3 plan-2 C33 0.020 -8A3 plan-2 C4 0.020 -8A3 plan-2 H10 0.020 -8A3 plan-2 H11 0.020 -8A3 plan-2 H12 0.020 -8A3 plan-3 C10 0.020 -8A3 plan-3 C12 0.020 -8A3 plan-3 C4 0.020 -8A3 plan-3 C5 0.020 -8A3 plan-3 C6 0.020 -8A3 plan-3 H25 0.020 -8A3 plan-3 N11 0.020 -8A3 plan-3 N63 0.020 -8A3 plan-3 O1 0.020 -8A3 plan-4 C2 0.020 -8A3 plan-4 C3 0.020 -8A3 plan-4 C4 0.020 -8A3 plan-4 C8 0.020 -8A3 plan-5 C2 0.020 -8A3 plan-5 C3 0.020 -8A3 plan-5 N7 0.020 -8A3 plan-5 O1 0.020 -8A3 plan-6 C2 0.020 -8A3 plan-6 H20 0.020 -8A3 plan-6 H21 0.020 -8A3 plan-6 N7 0.020 +8A3 plan-1 C19 0.020 +8A3 plan-1 C32 0.020 +8A3 plan-1 C39 0.020 +8A3 plan-1 C40 0.020 +8A3 plan-1 C41 0.020 +8A3 plan-1 C42 0.020 +8A3 plan-1 C43 0.020 +8A3 plan-1 H6 0.020 +8A3 plan-1 H7 0.020 +8A3 plan-1 H8 0.020 +8A3 plan-1 H9 0.020 +8A3 plan-1 S44 0.020 +8A3 plan-2 C15 0.020 +8A3 plan-2 C16 0.020 +8A3 plan-2 C17 0.020 +8A3 plan-2 C18 0.020 +8A3 plan-2 C19 0.020 +8A3 plan-2 C20 0.020 +8A3 plan-2 C32 0.020 +8A3 plan-2 C33 0.020 +8A3 plan-2 C4 0.020 +8A3 plan-2 H10 0.020 +8A3 plan-2 H11 0.020 +8A3 plan-2 H12 0.020 +8A3 plan-3 C10 0.020 +8A3 plan-3 C12 0.020 +8A3 plan-3 C4 0.020 +8A3 plan-3 C5 0.020 +8A3 plan-3 C6 0.020 +8A3 plan-3 H25 0.020 +8A3 plan-3 N11 0.020 +8A3 plan-3 N63 0.020 +8A3 plan-3 O1 0.020 +8A3 plan-4 C2 0.020 +8A3 plan-4 C3 0.020 +8A3 plan-4 C4 0.020 +8A3 plan-4 C8 0.020 +8A3 plan-5 C2 0.020 +8A3 plan-5 C3 0.020 +8A3 plan-5 N7 0.020 +8A3 plan-5 O1 0.020 +8A3 plan-6 C2 0.020 +8A3 plan-6 H20 0.020 +8A3 plan-6 H21 0.020 +8A3 plan-6 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8A3 ring-1 C41 YES +8A3 ring-1 C40 YES +8A3 ring-1 C39 YES +8A3 ring-1 C42 YES +8A3 ring-1 C43 YES +8A3 ring-1 C32 YES +8A3 ring-2 C19 YES +8A3 ring-2 C18 YES +8A3 ring-2 C17 YES +8A3 ring-2 C16 YES +8A3 ring-2 C20 YES +8A3 ring-2 C15 YES +8A3 ring-3 C4 NO +8A3 ring-3 C3 NO +8A3 ring-3 C2 NO +8A3 ring-3 C5 NO +8A3 ring-3 C6 NO +8A3 ring-3 O1 NO +8A3 ring-4 C5 YES +8A3 ring-4 C10 YES +8A3 ring-4 N63 YES +8A3 ring-4 N11 YES +8A3 ring-4 C6 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8A3 InChI InChI 1.03 InChI=1S/C27H25F6N5O3S/c1-14(2)26(21(12-34)23(35)41-24-22(26)15(3)36-37-24)18-9-17(10-19(11-18)27(31,32)33)16-5-7-20(8-6-16)42(39,40)38(4)13-25(28,29)30/h5-11,14H,13,35H2,1-4H3,(H,36,37)/t26-/m0/s1 -8A3 InChIKey InChI 1.03 IWWMJNMFKYGJIC-SANMLTNESA-N -8A3 SMILES_CANONICAL CACTVS 3.385 CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccc(cc3)[S](=O)(=O)N(C)CC(F)(F)F)C(=C(N)Oc4n[nH]c(C)c14)C#N -8A3 SMILES CACTVS 3.385 CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3ccc(cc3)[S](=O)(=O)N(C)CC(F)(F)F)C(=C(N)Oc4n[nH]c(C)c14)C#N -8A3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)C(F)(F)F)c4ccc(cc4)S(=O)(=O)N(C)CC(F)(F)F)C(C)C)C#N)N -8A3 SMILES "OpenEye OEToolkits" 2.0.6 Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)C(F)(F)F)c4ccc(cc4)S(=O)(=O)N(C)CC(F)(F)F)C(C)C)C#N)N +8A3 InChI InChI 1.03 "InChI=1S/C27H25F6N5O3S/c1-14(2)26(21(12-34)23(35)41-24-22(26)15(3)36-37-24)18-9-17(10-19(11-18)27(31,32)33)16-5-7-20(8-6-16)42(39,40)38(4)13-25(28,29)30/h5-11,14H,13,35H2,1-4H3,(H,36,37)/t26-/m0/s1" +8A3 InChIKey InChI 1.03 IWWMJNMFKYGJIC-SANMLTNESA-N +8A3 SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccc(cc3)[S](=O)(=O)N(C)CC(F)(F)F)C(=C(N)Oc4n[nH]c(C)c14)C#N" +8A3 SMILES CACTVS 3.385 "CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3ccc(cc3)[S](=O)(=O)N(C)CC(F)(F)F)C(=C(N)Oc4n[nH]c(C)c14)C#N" +8A3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)C(F)(F)F)c4ccc(cc4)S(=O)(=O)N(C)CC(F)(F)F)C(C)C)C#N)N" +8A3 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)C(F)(F)F)c4ccc(cc4)S(=O)(=O)N(C)CC(F)(F)F)C(C)C)C#N)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8A3 acedrg 243 "dictionary generator" -8A3 acedrg_database 11 "data source" -8A3 rdkit 2017.03.2 "Chemoinformatics tool" -8A3 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8A3 acedrg 326 "dictionary generator" +8A3 acedrg_database 12 "data source" +8A3 rdkit 2023.03.3 "Chemoinformatics tool" +8A3 servalcat 0.4.120 'optimization tool' diff --git a/8/8A6.cif b/8/8A6.cif index 057ad2e76..86fa4def0 100644 --- a/8/8A6.cif +++ b/8/8A6.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,181 +7,262 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8A6 8A6 4-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]-~{N}-methyl-~{N}-(phenylmethyl)benzenesulfonamide NON-POLYMER 74 44 . -# +8A6 8A6 "4-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]-~{N}-methyl-~{N}-(phenylmethyl)benzenesulfonamide" NON-POLYMER 74 44 . + data_comp_8A6 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8A6 C5 C CR56 0 130.990 -14.548 95.935 -8A6 C4 C CT 0 131.360 -14.617 97.395 -8A6 C6 C CR56 0 130.847 -13.305 95.314 -8A6 C3 C CR6 0 131.813 -13.220 97.864 -8A6 C2 C CR6 0 131.616 -12.054 97.101 -8A6 O36 O O 0 140.458 -16.101 93.533 -8A6 S30 S S3 0 139.251 -16.527 92.894 -8A6 O35 O O 0 138.803 -15.831 91.726 -8A6 N34 N NT 0 139.453 -18.100 92.488 -8A6 C38 C CH3 0 138.448 -18.702 91.605 -8A6 C37 C CH2 0 139.844 -19.043 93.556 -8A6 C39 C CR6 0 140.739 -20.161 93.071 -8A6 C44 C CR16 0 140.395 -21.491 93.288 -8A6 C43 C CR16 0 141.217 -22.517 92.840 -8A6 C42 C CR16 0 142.387 -22.225 92.171 -8A6 C41 C CR16 0 142.740 -20.909 91.947 -8A6 C40 C CR16 0 141.920 -19.880 92.394 -8A6 C27 C CR6 0 137.943 -16.487 94.078 -8A6 C26 C CR16 0 138.222 -16.361 95.433 -8A6 C25 C CR16 0 137.181 -16.338 96.350 -8A6 C28 C CR16 0 136.629 -16.598 93.646 -8A6 C29 C CR16 0 135.595 -16.576 94.570 -8A6 C22 C CR6 0 135.845 -16.439 95.941 -8A6 C20 C CR6 0 134.733 -16.426 96.927 -8A6 C19 C CR16 0 134.772 -17.258 98.048 -8A6 C18 C CR6 0 133.731 -17.262 98.971 -8A6 C23 C CT 0 133.778 -18.150 100.178 -8A6 F33 F F 0 134.502 -19.251 99.996 -8A6 F32 F F 0 132.578 -18.576 100.562 -8A6 F31 F F 0 134.303 -17.543 101.238 -8A6 C17 C CR16 0 132.652 -16.410 98.757 -8A6 C21 C CR16 0 133.632 -15.588 96.736 -8A6 C16 C CR6 0 132.565 -15.577 97.639 -8A6 C14 C CH1 0 130.068 -14.951 98.228 -8A6 C24 C CH3 0 128.952 -13.904 98.171 -8A6 C15 C CH3 0 129.441 -16.310 97.920 -8A6 C8 C CSP 0 132.436 -13.099 99.130 -8A6 N9 N NSP 0 132.895 -12.993 100.178 -8A6 N7 N NH2 0 131.968 -10.795 97.402 -8A6 C10 C CR5 0 130.761 -15.486 94.951 -8A6 C13 C CH3 0 130.774 -16.974 94.993 -8A6 N11 N NR5 0 130.486 -14.790 93.832 -8A6 N12 N NRD5 0 130.536 -13.444 94.042 -8A6 O1 O O2 0 130.989 -12.072 95.887 -8A6 H1 H H 0 138.762 -19.570 91.287 -8A6 H2 H H 0 138.291 -18.121 90.836 -8A6 H3 H H 0 137.613 -18.820 92.098 -8A6 H4 H H 0 139.032 -19.429 93.951 -8A6 H5 H H 0 140.312 -18.556 94.266 -8A6 H6 H H 0 139.595 -21.699 93.745 -8A6 H7 H H 0 140.974 -23.416 92.994 -8A6 H8 H H 0 142.945 -22.923 91.867 -8A6 H9 H H 0 143.540 -20.708 91.489 -8A6 H10 H H 0 142.167 -18.983 92.238 -8A6 H11 H H 0 139.107 -16.289 95.732 -8A6 H12 H H 0 137.377 -16.250 97.266 -8A6 H13 H H 0 136.439 -16.687 92.733 -8A6 H14 H H 0 134.707 -16.649 94.268 -8A6 H15 H H 0 135.519 -17.822 98.173 -8A6 H16 H H 0 131.944 -16.411 99.383 -8A6 H17 H H 0 133.611 -15.032 95.977 -8A6 H18 H H 0 130.322 -14.987 99.178 -8A6 H19 H H 0 128.770 -13.653 97.251 -8A6 H20 H H 0 129.211 -13.114 98.675 -8A6 H21 H H 0 128.141 -14.274 98.563 -8A6 H22 H H 0 130.130 -16.984 97.803 -8A6 H23 H H 0 128.913 -16.247 97.104 -8A6 H24 H H 0 128.860 -16.571 98.655 -8A6 H25 H H 0 132.380 -10.621 98.145 -8A6 H26 H H 0 131.784 -10.146 96.854 -8A6 H27 H H 0 131.401 -17.276 95.664 -8A6 H28 H H 0 131.040 -17.318 94.128 -8A6 H29 H H 0 129.889 -17.299 95.209 -8A6 H30 H H 0 130.291 -15.149 93.035 +8A6 C5 C1 C CR56 0 131.015 -14.537 95.931 +8A6 C4 C2 C CT 0 131.311 -14.630 97.415 +8A6 C6 C3 C CR56 0 131.031 -13.290 95.291 +8A6 C3 C4 C CR6 0 131.825 -13.245 97.918 +8A6 C2 C5 C CR6 0 131.704 -12.098 97.182 +8A6 O36 O1 O O 0 140.424 -16.099 93.469 +8A6 S30 S1 S S3 0 139.229 -16.553 92.834 +8A6 O35 O2 O O 0 138.785 -15.852 91.672 +8A6 N34 N1 N N30 0 139.460 -18.125 92.415 +8A6 C38 C6 C CH3 0 138.405 -18.712 91.574 +8A6 C37 C7 C CH2 0 139.990 -19.039 93.459 +8A6 C39 C8 C CR6 0 140.802 -20.186 92.889 +8A6 C44 C9 C CR16 0 140.395 -21.503 93.066 +8A6 C43 C10 C CR16 0 141.139 -22.549 92.546 +8A6 C42 C11 C CR16 0 142.295 -22.295 91.848 +8A6 C41 C12 C CR16 0 142.713 -20.998 91.665 +8A6 C40 C13 C CR16 0 141.974 -19.946 92.184 +8A6 C27 C14 C CR6 0 137.922 -16.496 94.034 +8A6 C26 C15 C CR16 0 138.210 -16.632 95.384 +8A6 C25 C16 C CR16 0 137.190 -16.590 96.317 +8A6 C28 C17 C CR16 0 136.606 -16.317 93.632 +8A6 C29 C18 C CR16 0 135.594 -16.266 94.575 +8A6 C22 C19 C CR6 0 135.844 -16.441 95.946 +8A6 C20 C20 C CR6 0 134.745 -16.374 96.983 +8A6 C19 C21 C CR16 0 134.800 -17.174 98.130 +8A6 C18 C22 C CR6 0 133.780 -17.160 99.074 +8A6 C23 C23 C CT 0 133.882 -17.991 100.318 +8A6 F33 F1 F F 0 134.619 -19.084 100.188 +8A6 F32 F2 F F 0 132.720 -18.451 100.754 +8A6 F31 F3 F F 0 134.406 -17.327 101.333 +8A6 C17 C24 C CR16 0 132.676 -16.345 98.850 +8A6 C21 C25 C CR16 0 133.586 -15.610 96.781 +8A6 C16 C26 C CR6 0 132.530 -15.568 97.698 +8A6 C14 C27 C CH1 0 129.939 -14.889 98.197 +8A6 C24 C28 C CH3 0 128.793 -13.850 98.018 +8A6 C15 C29 C CH3 0 129.303 -16.296 98.055 +8A6 C8 C30 C CSP 0 132.396 -13.143 99.215 +8A6 N9 N2 N NSP 0 132.855 -13.062 100.260 +8A6 N7 N3 N NH2 0 131.975 -10.840 97.557 +8A6 C10 C31 C CR5 0 130.746 -15.421 94.901 +8A6 C13 C32 C CH3 0 130.608 -16.901 94.846 +8A6 N11 N4 N NH1 0 130.601 -14.677 93.789 +8A6 N12 N5 N N20 0 130.761 -13.343 94.000 +8A6 O1 O3 O O 0 131.262 -12.080 95.883 +8A6 H1 H1 H H 0 137.565 -18.715 92.068 +8A6 H2 H2 H H 0 138.634 -19.625 91.323 +8A6 H3 H3 H H 0 138.299 -18.181 90.766 +8A6 H4 H4 H H 0 139.235 -19.402 93.996 +8A6 H5 H5 H H 0 140.569 -18.531 94.080 +8A6 H6 H6 H H 0 139.602 -21.687 93.544 +8A6 H7 H7 H H 0 140.851 -23.439 92.672 +8A6 H8 H8 H H 0 142.800 -23.010 91.494 +8A6 H9 H9 H H 0 143.507 -20.822 91.186 +8A6 H10 H10 H H 0 142.267 -19.058 92.053 +8A6 H11 H11 H H 0 139.094 -16.757 95.666 +8A6 H12 H12 H H 0 137.410 -16.689 97.225 +8A6 H13 H13 H H 0 136.399 -16.225 92.723 +8A6 H14 H14 H H 0 134.709 -16.162 94.276 +8A6 H15 H15 H H 0 135.556 -17.716 98.278 +8A6 H16 H16 H H 0 131.991 -16.336 99.492 +8A6 H17 H17 H H 0 133.533 -15.069 96.003 +8A6 H18 H18 H H 0 130.148 -14.831 99.164 +8A6 H19 H19 H H 0 129.126 -12.954 98.186 +8A6 H20 H20 H H 0 128.074 -14.038 98.647 +8A6 H21 H21 H H 0 128.445 -13.894 97.110 +8A6 H22 H22 H H 0 128.778 -16.346 97.237 +8A6 H23 H23 H H 0 128.726 -16.474 98.818 +8A6 H24 H24 H H 0 129.999 -16.970 98.021 +8A6 H25 H25 H H 0 131.867 -10.177 96.998 +8A6 H26 H26 H H 0 132.256 -10.661 98.361 +8A6 H27 H27 H H 0 131.169 -17.303 95.523 +8A6 H28 H28 H H 0 130.879 -17.218 93.973 +8A6 H29 H29 H H 0 129.686 -17.145 95.005 +8A6 H30 H30 H H 0 130.416 -14.994 92.992 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8A6 C5 C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]C)(C[5a]N[5a]C){1|C<2>,1|H<1>,3|C<3>} +8A6 C4 C[6](C[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]C)(CCCH){1|C<4>,1|N<2>,1|O<2>,2|C<3>,2|H<1>,2|N<3>} +8A6 C6 C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(O[6]C[6]){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +8A6 C3 C[6](C[6]C[5a,6]C[6a]C)(C[6]O[6]N)(CN){4|C<3>} +8A6 C2 C[6](O[6]C[5a,6])(C[6]C[6]C)(NHH){1|C<4>,1|N<2>,2|C<3>} +8A6 O36 O(SC[6a]NO) +8A6 S30 S(C[6a]C[6a]2)(NCC)(O)2 +8A6 O35 O(SC[6a]NO) +8A6 N34 N(CC[6a]HH)(SC[6a]OO)(CH3) +8A6 C38 C(NCS)(H)3 +8A6 C37 C(C[6a]C[6a]2)(NCS)(H)2 +8A6 C39 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +8A6 C44 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +8A6 C43 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +8A6 C42 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +8A6 C41 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +8A6 C40 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +8A6 C27 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +8A6 C26 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +8A6 C25 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|S<4>,3|C<3>} +8A6 C28 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +8A6 C29 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|S<4>,3|C<3>} +8A6 C22 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +8A6 C20 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{2|C<4>,2|H<1>,3|C<3>} +8A6 C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +8A6 C18 C[6a](C[6a]C[6a]H)2(CF3){1|C<4>,2|C<3>} +8A6 C23 C(C[6a]C[6a]2)(F)3 +8A6 F33 F(CC[6a]FF) +8A6 F32 F(CC[6a]FF) +8A6 F31 F(CC[6a]FF) +8A6 C17 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]C)(H){1|C<4>,2|H<1>,3|C<3>} +8A6 C21 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]2)(H){1|C<4>,2|H<1>,5|C<3>} +8A6 C16 C[6a](C[6]C[5a,6]C[6]C)(C[6a]C[6a]H)2{1|C<2>,1|C<4>,5|C<3>} +8A6 C14 C(C[6]C[5a,6]C[6a]C[6])(CH3)2(H) +8A6 C24 C(CC[6]CH)(H)3 +8A6 C15 C(CC[6]CH)(H)3 +8A6 C8 C(C[6]C[6]2)(N) +8A6 N9 N(CC[6]) +8A6 N7 N(C[6]C[6]O[6])(H)2 +8A6 C10 C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3){1|C<4>,1|O<2>,2|C<3>} +8A6 C13 C(C[5a]C[5a,6]N[5a])(H)3 +8A6 N11 N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<4>,1|O<2>} +8A6 N12 N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H){1|C<3>,2|C<4>} +8A6 O1 O[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]N){1|C<2>,1|C<3>,1|C<4>,1|N<3>} +8A6 H1 H(CHHN) +8A6 H2 H(CHHN) +8A6 H3 H(CHHN) +8A6 H4 H(CC[6a]HN) +8A6 H5 H(CC[6a]HN) +8A6 H6 H(C[6a]C[6a]2) +8A6 H7 H(C[6a]C[6a]2) +8A6 H8 H(C[6a]C[6a]2) +8A6 H9 H(C[6a]C[6a]2) +8A6 H10 H(C[6a]C[6a]2) +8A6 H11 H(C[6a]C[6a]2) +8A6 H12 H(C[6a]C[6a]2) +8A6 H13 H(C[6a]C[6a]2) +8A6 H14 H(C[6a]C[6a]2) +8A6 H15 H(C[6a]C[6a]2) +8A6 H16 H(C[6a]C[6a]2) +8A6 H17 H(C[6a]C[6a]2) +8A6 H18 H(CC[6]CC) +8A6 H19 H(CCHH) +8A6 H20 H(CCHH) +8A6 H21 H(CCHH) +8A6 H22 H(CCHH) +8A6 H23 H(CCHH) +8A6 H24 H(CCHH) +8A6 H25 H(NC[6]H) +8A6 H26 H(NC[6]H) +8A6 H27 H(CC[5a]HH) +8A6 H28 H(CC[5a]HH) +8A6 H29 H(CC[5a]HH) +8A6 H30 H(N[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8A6 S30 O35 DOUBLE n 1.431 0.0100 1.431 0.0100 -8A6 N34 C38 SINGLE n 1.461 0.0113 1.461 0.0113 -8A6 S30 N34 SINGLE n 1.630 0.0118 1.630 0.0118 -8A6 N34 C37 SINGLE n 1.470 0.0122 1.470 0.0122 -8A6 O36 S30 DOUBLE n 1.431 0.0100 1.431 0.0100 -8A6 S30 C27 SINGLE n 1.763 0.0100 1.763 0.0100 -8A6 C41 C40 DOUBLE y 1.386 0.0100 1.386 0.0100 -8A6 C39 C40 SINGLE y 1.386 0.0100 1.386 0.0100 -8A6 C42 C41 SINGLE y 1.376 0.0124 1.376 0.0124 -8A6 C27 C28 SINGLE y 1.384 0.0100 1.384 0.0100 -8A6 C28 C29 DOUBLE y 1.384 0.0100 1.384 0.0100 -8A6 C37 C39 SINGLE n 1.510 0.0100 1.510 0.0100 -8A6 C39 C44 DOUBLE y 1.386 0.0100 1.386 0.0100 -8A6 C43 C42 DOUBLE y 1.374 0.0127 1.374 0.0127 -8A6 C27 C26 DOUBLE y 1.384 0.0100 1.384 0.0100 -8A6 N11 N12 SINGLE y 1.361 0.0100 1.361 0.0100 -8A6 C10 N11 SINGLE y 1.348 0.0100 1.348 0.0100 -8A6 C29 C22 SINGLE y 1.396 0.0111 1.396 0.0111 -8A6 C44 C43 SINGLE y 1.386 0.0100 1.386 0.0100 -8A6 C6 N12 DOUBLE y 1.314 0.0100 1.314 0.0100 -8A6 C10 C13 SINGLE n 1.487 0.0100 1.487 0.0100 -8A6 C5 C10 DOUBLE y 1.381 0.0187 1.381 0.0187 -8A6 C26 C25 SINGLE y 1.384 0.0100 1.384 0.0100 -8A6 C25 C22 DOUBLE y 1.396 0.0111 1.396 0.0111 -8A6 C22 C20 SINGLE n 1.486 0.0100 1.486 0.0100 -8A6 C5 C6 SINGLE y 1.396 0.0200 1.396 0.0200 -8A6 C6 O1 SINGLE n 1.368 0.0100 1.368 0.0100 -8A6 C5 C4 SINGLE n 1.500 0.0100 1.500 0.0100 -8A6 C20 C21 SINGLE y 1.392 0.0100 1.392 0.0100 -8A6 C21 C16 DOUBLE y 1.389 0.0100 1.389 0.0100 -8A6 C20 C19 DOUBLE y 1.395 0.0100 1.395 0.0100 -8A6 C2 O1 SINGLE n 1.362 0.0100 1.362 0.0100 -8A6 C14 C15 SINGLE n 1.522 0.0129 1.522 0.0129 -8A6 C4 C16 SINGLE n 1.547 0.0100 1.547 0.0100 -8A6 C4 C14 SINGLE n 1.540 0.0145 1.540 0.0145 -8A6 C4 C3 SINGLE n 1.510 0.0182 1.510 0.0182 -8A6 C17 C16 SINGLE y 1.387 0.0100 1.387 0.0100 -8A6 C19 C18 SINGLE y 1.388 0.0100 1.388 0.0100 -8A6 C3 C2 DOUBLE n 1.373 0.0200 1.373 0.0200 -8A6 C2 N7 SINGLE n 1.337 0.0100 1.337 0.0100 -8A6 C14 C24 SINGLE n 1.522 0.0129 1.522 0.0129 -8A6 C3 C8 SINGLE n 1.413 0.0100 1.413 0.0100 -8A6 C18 C17 DOUBLE y 1.386 0.0100 1.386 0.0100 -8A6 C18 C23 SINGLE n 1.495 0.0100 1.495 0.0100 -8A6 C23 F33 SINGLE n 1.329 0.0183 1.329 0.0183 -8A6 C8 N9 TRIPLE n 1.149 0.0200 1.149 0.0200 -8A6 C23 F31 SINGLE n 1.329 0.0183 1.329 0.0183 -8A6 C23 F32 SINGLE n 1.329 0.0183 1.329 0.0183 -8A6 C38 H1 SINGLE n 1.089 0.0100 0.977 0.0113 -8A6 C38 H2 SINGLE n 1.089 0.0100 0.977 0.0113 -8A6 C38 H3 SINGLE n 1.089 0.0100 0.977 0.0113 -8A6 C37 H4 SINGLE n 1.089 0.0100 0.981 0.0172 -8A6 C37 H5 SINGLE n 1.089 0.0100 0.981 0.0172 -8A6 C44 H6 SINGLE n 1.082 0.0130 0.944 0.0174 -8A6 C43 H7 SINGLE n 1.082 0.0130 0.944 0.0175 -8A6 C42 H8 SINGLE n 1.082 0.0130 0.944 0.0161 -8A6 C41 H9 SINGLE n 1.082 0.0130 0.944 0.0175 -8A6 C40 H10 SINGLE n 1.082 0.0130 0.944 0.0174 -8A6 C26 H11 SINGLE n 1.082 0.0130 0.937 0.0111 -8A6 C25 H12 SINGLE n 1.082 0.0130 0.941 0.0100 -8A6 C28 H13 SINGLE n 1.082 0.0130 0.937 0.0111 -8A6 C29 H14 SINGLE n 1.082 0.0130 0.941 0.0100 -8A6 C19 H15 SINGLE n 1.082 0.0130 0.944 0.0200 -8A6 C17 H16 SINGLE n 1.082 0.0130 0.946 0.0100 -8A6 C21 H17 SINGLE n 1.082 0.0130 0.942 0.0177 -8A6 C14 H18 SINGLE n 1.089 0.0100 0.988 0.0188 -8A6 C24 H19 SINGLE n 1.089 0.0100 0.973 0.0146 -8A6 C24 H20 SINGLE n 1.089 0.0100 0.973 0.0146 -8A6 C24 H21 SINGLE n 1.089 0.0100 0.973 0.0146 -8A6 C15 H22 SINGLE n 1.089 0.0100 0.973 0.0146 -8A6 C15 H23 SINGLE n 1.089 0.0100 0.973 0.0146 -8A6 C15 H24 SINGLE n 1.089 0.0100 0.973 0.0146 -8A6 N7 H25 SINGLE n 1.016 0.0100 0.868 0.0193 -8A6 N7 H26 SINGLE n 1.016 0.0100 0.868 0.0193 -8A6 C13 H27 SINGLE n 1.089 0.0100 0.968 0.0120 -8A6 C13 H28 SINGLE n 1.089 0.0100 0.968 0.0120 -8A6 C13 H29 SINGLE n 1.089 0.0100 0.968 0.0120 -8A6 N11 H30 SINGLE n 1.016 0.0100 0.896 0.0200 +8A6 S30 O35 DOUBLE n 1.426 0.0100 1.426 0.0100 +8A6 N34 C38 SINGLE n 1.461 0.0100 1.461 0.0100 +8A6 S30 N34 SINGLE n 1.629 0.0109 1.629 0.0109 +8A6 N34 C37 SINGLE n 1.473 0.0100 1.473 0.0100 +8A6 O36 S30 DOUBLE n 1.426 0.0100 1.426 0.0100 +8A6 S30 C27 SINGLE n 1.762 0.0148 1.762 0.0148 +8A6 C41 C40 DOUBLE y 1.386 0.0131 1.386 0.0131 +8A6 C39 C40 SINGLE y 1.388 0.0100 1.388 0.0100 +8A6 C42 C41 SINGLE y 1.376 0.0151 1.376 0.0151 +8A6 C27 C28 SINGLE y 1.387 0.0100 1.387 0.0100 +8A6 C28 C29 DOUBLE y 1.384 0.0100 1.384 0.0100 +8A6 C37 C39 SINGLE n 1.512 0.0100 1.512 0.0100 +8A6 C39 C44 DOUBLE y 1.388 0.0100 1.388 0.0100 +8A6 C43 C42 DOUBLE y 1.375 0.0155 1.375 0.0155 +8A6 C27 C26 DOUBLE y 1.387 0.0100 1.387 0.0100 +8A6 N11 N12 SINGLE y 1.361 0.0100 1.361 0.0100 +8A6 C10 N11 SINGLE y 1.348 0.0100 1.348 0.0100 +8A6 C29 C22 SINGLE y 1.394 0.0132 1.394 0.0132 +8A6 C44 C43 SINGLE y 1.386 0.0131 1.386 0.0131 +8A6 C6 N12 DOUBLE y 1.320 0.0100 1.320 0.0100 +8A6 C10 C13 SINGLE n 1.486 0.0100 1.486 0.0100 +8A6 C5 C10 DOUBLE y 1.379 0.0100 1.379 0.0100 +8A6 C26 C25 SINGLE y 1.384 0.0100 1.384 0.0100 +8A6 C25 C22 DOUBLE y 1.394 0.0132 1.394 0.0132 +8A6 C22 C20 SINGLE n 1.486 0.0138 1.486 0.0138 +8A6 C5 C6 SINGLE y 1.395 0.0200 1.395 0.0200 +8A6 C6 O1 SINGLE n 1.367 0.0100 1.367 0.0100 +8A6 C5 C4 SINGLE n 1.505 0.0100 1.505 0.0100 +8A6 C20 C21 SINGLE y 1.396 0.0100 1.396 0.0100 +8A6 C21 C16 DOUBLE y 1.391 0.0100 1.391 0.0100 +8A6 C20 C19 DOUBLE y 1.396 0.0100 1.396 0.0100 +8A6 C2 O1 SINGLE n 1.368 0.0100 1.368 0.0100 +8A6 C14 C15 SINGLE n 1.526 0.0167 1.526 0.0167 +8A6 C4 C16 SINGLE n 1.543 0.0100 1.543 0.0100 +8A6 C4 C14 SINGLE n 1.542 0.0152 1.542 0.0152 +8A6 C4 C3 SINGLE n 1.522 0.0165 1.522 0.0165 +8A6 C17 C16 SINGLE y 1.390 0.0100 1.390 0.0100 +8A6 C19 C18 SINGLE y 1.390 0.0100 1.390 0.0100 +8A6 C3 C2 DOUBLE n 1.358 0.0100 1.358 0.0100 +8A6 C2 N7 SINGLE n 1.336 0.0100 1.336 0.0100 +8A6 C14 C24 SINGLE n 1.526 0.0167 1.526 0.0167 +8A6 C3 C8 SINGLE n 1.416 0.0100 1.416 0.0100 +8A6 C18 C17 DOUBLE y 1.390 0.0100 1.390 0.0100 +8A6 C18 C23 SINGLE n 1.495 0.0100 1.495 0.0100 +8A6 C23 F33 SINGLE n 1.323 0.0200 1.323 0.0200 +8A6 C8 N9 TRIPLE n 1.144 0.0144 1.144 0.0144 +8A6 C23 F31 SINGLE n 1.323 0.0200 1.323 0.0200 +8A6 C23 F32 SINGLE n 1.323 0.0200 1.323 0.0200 +8A6 C38 H1 SINGLE n 1.092 0.0100 0.974 0.0200 +8A6 C38 H2 SINGLE n 1.092 0.0100 0.974 0.0200 +8A6 C38 H3 SINGLE n 1.092 0.0100 0.974 0.0200 +8A6 C37 H4 SINGLE n 1.092 0.0100 0.991 0.0200 +8A6 C37 H5 SINGLE n 1.092 0.0100 0.991 0.0200 +8A6 C44 H6 SINGLE n 1.085 0.0150 0.944 0.0143 +8A6 C43 H7 SINGLE n 1.085 0.0150 0.944 0.0180 +8A6 C42 H8 SINGLE n 1.085 0.0150 0.944 0.0170 +8A6 C41 H9 SINGLE n 1.085 0.0150 0.944 0.0180 +8A6 C40 H10 SINGLE n 1.085 0.0150 0.944 0.0143 +8A6 C26 H11 SINGLE n 1.085 0.0150 0.937 0.0168 +8A6 C25 H12 SINGLE n 1.085 0.0150 0.940 0.0130 +8A6 C28 H13 SINGLE n 1.085 0.0150 0.937 0.0168 +8A6 C29 H14 SINGLE n 1.085 0.0150 0.940 0.0130 +8A6 C19 H15 SINGLE n 1.085 0.0150 0.943 0.0173 +8A6 C17 H16 SINGLE n 1.085 0.0150 0.941 0.0130 +8A6 C21 H17 SINGLE n 1.085 0.0150 0.950 0.0100 +8A6 C14 H18 SINGLE n 1.092 0.0100 0.992 0.0178 +8A6 C24 H19 SINGLE n 1.092 0.0100 0.972 0.0156 +8A6 C24 H20 SINGLE n 1.092 0.0100 0.972 0.0156 +8A6 C24 H21 SINGLE n 1.092 0.0100 0.972 0.0156 +8A6 C15 H22 SINGLE n 1.092 0.0100 0.972 0.0156 +8A6 C15 H23 SINGLE n 1.092 0.0100 0.972 0.0156 +8A6 C15 H24 SINGLE n 1.092 0.0100 0.972 0.0156 +8A6 N7 H25 SINGLE n 1.013 0.0120 0.872 0.0200 +8A6 N7 H26 SINGLE n 1.013 0.0120 0.872 0.0200 +8A6 C13 H27 SINGLE n 1.092 0.0100 0.967 0.0110 +8A6 C13 H28 SINGLE n 1.092 0.0100 0.967 0.0110 +8A6 C13 H29 SINGLE n 1.092 0.0100 0.967 0.0110 +8A6 N11 H30 SINGLE n 1.013 0.0120 0.877 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -190,141 +270,142 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8A6 C10 C5 C6 107.543 1.55 -8A6 C10 C5 C4 130.562 2.34 -8A6 C6 C5 C4 121.895 2.35 -8A6 C5 C4 C16 112.967 1.87 -8A6 C5 C4 C14 111.002 2.24 -8A6 C5 C4 C3 110.054 2.92 -8A6 C16 C4 C14 110.263 2.03 -8A6 C16 C4 C3 111.501 2.34 -8A6 C14 C4 C3 110.115 2.66 -8A6 N12 C6 C5 108.889 2.33 -8A6 N12 C6 O1 121.641 1.50 -8A6 C5 C6 O1 129.470 1.70 -8A6 C4 C3 C2 121.623 3.00 -8A6 C4 C3 C8 119.591 2.34 -8A6 C2 C3 C8 118.787 1.50 -8A6 O1 C2 C3 122.371 1.50 -8A6 O1 C2 N7 109.961 1.50 -8A6 C3 C2 N7 127.668 1.50 -8A6 O35 S30 N34 106.611 1.50 -8A6 O35 S30 O36 119.635 1.50 -8A6 O35 S30 C27 107.820 1.50 -8A6 N34 S30 O36 106.611 1.50 -8A6 N34 S30 C27 107.174 1.69 -8A6 O36 S30 C27 107.820 1.50 -8A6 C38 N34 S30 117.352 1.95 -8A6 C38 N34 C37 110.754 1.50 -8A6 S30 N34 C37 118.124 1.68 -8A6 N34 C38 H1 109.459 1.50 -8A6 N34 C38 H2 109.459 1.50 -8A6 N34 C38 H3 109.459 1.50 -8A6 H1 C38 H2 109.476 1.50 -8A6 H1 C38 H3 109.476 1.50 -8A6 H2 C38 H3 109.476 1.50 -8A6 N34 C37 C39 112.039 1.91 -8A6 N34 C37 H4 109.018 1.50 -8A6 N34 C37 H5 109.018 1.50 -8A6 C39 C37 H4 109.101 1.50 -8A6 C39 C37 H5 109.101 1.50 -8A6 H4 C37 H5 107.859 1.50 -8A6 C40 C39 C37 120.710 1.50 -8A6 C40 C39 C44 118.580 1.50 -8A6 C37 C39 C44 120.710 1.50 -8A6 C39 C44 C43 120.442 1.50 -8A6 C39 C44 H6 119.742 1.50 -8A6 C43 C44 H6 119.815 1.50 -8A6 C42 C43 C44 120.273 1.50 -8A6 C42 C43 H7 119.909 1.50 -8A6 C44 C43 H7 119.818 1.50 -8A6 C41 C42 C43 119.997 1.50 -8A6 C41 C42 H8 119.998 1.50 -8A6 C43 C42 H8 119.998 1.50 -8A6 C40 C41 C42 120.273 1.50 -8A6 C40 C41 H9 119.818 1.50 -8A6 C42 C41 H9 119.909 1.50 -8A6 C41 C40 C39 120.442 1.50 -8A6 C41 C40 H10 119.815 1.50 -8A6 C39 C40 H10 119.742 1.50 -8A6 S30 C27 C28 119.846 1.50 -8A6 S30 C27 C26 119.846 1.50 -8A6 C28 C27 C26 120.309 1.50 -8A6 C27 C26 C25 119.669 1.50 -8A6 C27 C26 H11 120.281 1.50 -8A6 C25 C26 H11 120.049 1.50 -8A6 C26 C25 C22 121.317 1.50 -8A6 C26 C25 H12 119.287 1.50 -8A6 C22 C25 H12 119.396 1.50 -8A6 C27 C28 C29 119.669 1.50 -8A6 C27 C28 H13 120.281 1.50 -8A6 C29 C28 H13 120.049 1.50 -8A6 C28 C29 C22 121.317 1.50 -8A6 C28 C29 H14 119.287 1.50 -8A6 C22 C29 H14 119.396 1.50 -8A6 C29 C22 C25 117.719 1.50 -8A6 C29 C22 C20 121.141 1.50 -8A6 C25 C22 C20 121.141 1.50 -8A6 C22 C20 C21 120.296 1.50 -8A6 C22 C20 C19 120.896 1.50 -8A6 C21 C20 C19 118.808 1.50 -8A6 C20 C19 C18 120.844 1.50 -8A6 C20 C19 H15 119.312 1.50 -8A6 C18 C19 H15 119.844 1.50 -8A6 C19 C18 C17 119.031 1.50 -8A6 C19 C18 C23 120.482 1.50 -8A6 C17 C18 C23 120.488 1.50 -8A6 C18 C23 F33 112.813 1.50 -8A6 C18 C23 F31 112.813 1.50 -8A6 C18 C23 F32 112.813 1.50 -8A6 F33 C23 F31 105.974 1.50 -8A6 F33 C23 F32 105.974 1.50 -8A6 F31 C23 F32 105.974 1.50 -8A6 C16 C17 C18 121.968 1.50 -8A6 C16 C17 H16 118.762 1.50 -8A6 C18 C17 H16 119.270 1.50 -8A6 C20 C21 C16 120.281 1.53 -8A6 C20 C21 H17 119.858 1.50 -8A6 C16 C21 H17 119.861 1.50 -8A6 C21 C16 C4 120.466 1.78 -8A6 C21 C16 C17 119.067 1.50 -8A6 C4 C16 C17 120.466 1.78 -8A6 C15 C14 C4 113.198 2.74 -8A6 C15 C14 C24 110.284 1.50 -8A6 C15 C14 H18 107.250 1.50 -8A6 C4 C14 C24 113.198 2.74 -8A6 C4 C14 H18 109.342 1.50 -8A6 C24 C14 H18 107.250 1.50 -8A6 C14 C24 H19 109.595 1.50 -8A6 C14 C24 H20 109.595 1.50 -8A6 C14 C24 H21 109.595 1.50 -8A6 H19 C24 H20 109.356 1.50 -8A6 H19 C24 H21 109.356 1.50 -8A6 H20 C24 H21 109.356 1.50 -8A6 C14 C15 H22 109.595 1.50 -8A6 C14 C15 H23 109.595 1.50 -8A6 C14 C15 H24 109.595 1.50 -8A6 H22 C15 H23 109.356 1.50 -8A6 H22 C15 H24 109.356 1.50 -8A6 H23 C15 H24 109.356 1.50 -8A6 C3 C8 N9 177.512 1.74 -8A6 C2 N7 H25 120.064 1.50 -8A6 C2 N7 H26 120.064 1.50 -8A6 H25 N7 H26 119.872 1.63 -8A6 N11 C10 C13 122.865 1.50 -8A6 N11 C10 C5 107.798 1.64 -8A6 C13 C10 C5 129.337 1.75 -8A6 C10 C13 H27 109.478 1.50 -8A6 C10 C13 H28 109.478 1.50 -8A6 C10 C13 H29 109.478 1.50 -8A6 H27 C13 H28 109.368 1.50 -8A6 H27 C13 H29 109.368 1.50 -8A6 H28 C13 H29 109.368 1.50 -8A6 N12 N11 C10 112.104 1.50 -8A6 N12 N11 H30 122.711 2.50 -8A6 C10 N11 H30 125.186 1.50 -8A6 N11 N12 C6 103.666 1.50 -8A6 C6 O1 C2 115.727 1.50 +8A6 C10 C5 C6 104.574 1.50 +8A6 C10 C5 C4 131.581 3.00 +8A6 C6 C5 C4 123.845 3.00 +8A6 C5 C4 C16 112.017 2.58 +8A6 C5 C4 C14 110.911 3.00 +8A6 C5 C4 C3 109.066 3.00 +8A6 C16 C4 C14 110.218 3.00 +8A6 C16 C4 C3 108.926 3.00 +8A6 C14 C4 C3 109.982 3.00 +8A6 N12 C6 C5 113.240 1.50 +8A6 N12 C6 O1 120.069 1.50 +8A6 C5 C6 O1 126.691 1.50 +8A6 C4 C3 C2 121.987 3.00 +8A6 C4 C3 C8 119.001 3.00 +8A6 C2 C3 C8 119.012 1.50 +8A6 O1 C2 C3 122.885 1.50 +8A6 O1 C2 N7 109.594 1.50 +8A6 C3 C2 N7 127.521 1.50 +8A6 O35 S30 N34 106.611 1.50 +8A6 O35 S30 O36 119.811 1.50 +8A6 O35 S30 C27 107.851 1.50 +8A6 N34 S30 O36 106.611 1.50 +8A6 N34 S30 C27 107.731 1.50 +8A6 O36 S30 C27 107.851 1.50 +8A6 C38 N34 S30 115.166 1.50 +8A6 C38 N34 C37 113.240 1.50 +8A6 S30 N34 C37 116.945 1.50 +8A6 N34 C38 H1 109.459 1.50 +8A6 N34 C38 H2 109.459 1.50 +8A6 N34 C38 H3 109.459 1.50 +8A6 H1 C38 H2 109.410 1.50 +8A6 H1 C38 H3 109.410 1.50 +8A6 H2 C38 H3 109.410 1.50 +8A6 N34 C37 C39 110.934 1.50 +8A6 N34 C37 H4 109.373 1.50 +8A6 N34 C37 H5 109.373 1.50 +8A6 C39 C37 H4 109.105 1.50 +8A6 C39 C37 H5 109.105 1.50 +8A6 H4 C37 H5 107.793 1.50 +8A6 C40 C39 C37 120.716 1.99 +8A6 C40 C39 C44 118.568 1.50 +8A6 C37 C39 C44 120.716 1.99 +8A6 C39 C44 C43 120.461 1.50 +8A6 C39 C44 H6 119.732 1.50 +8A6 C43 C44 H6 119.807 1.50 +8A6 C42 C43 C44 120.272 1.50 +8A6 C42 C43 H7 119.919 1.50 +8A6 C44 C43 H7 119.809 1.50 +8A6 C41 C42 C43 119.965 1.50 +8A6 C41 C42 H8 120.018 1.50 +8A6 C43 C42 H8 120.018 1.50 +8A6 C40 C41 C42 120.272 1.50 +8A6 C40 C41 H9 119.809 1.50 +8A6 C42 C41 H9 119.919 1.50 +8A6 C41 C40 C39 120.461 1.50 +8A6 C41 C40 H10 119.807 1.50 +8A6 C39 C40 H10 119.732 1.50 +8A6 S30 C27 C28 119.814 1.50 +8A6 S30 C27 C26 119.814 1.50 +8A6 C28 C27 C26 120.373 1.50 +8A6 C27 C26 C25 119.659 1.50 +8A6 C27 C26 H11 120.242 1.50 +8A6 C25 C26 H11 120.092 1.50 +8A6 C26 C25 C22 121.293 1.50 +8A6 C26 C25 H12 119.276 1.50 +8A6 C22 C25 H12 119.431 1.50 +8A6 C27 C28 C29 119.659 1.50 +8A6 C27 C28 H13 120.242 1.50 +8A6 C29 C28 H13 120.092 1.50 +8A6 C28 C29 C22 121.293 1.50 +8A6 C28 C29 H14 119.276 1.50 +8A6 C22 C29 H14 119.431 1.50 +8A6 C29 C22 C25 117.739 1.50 +8A6 C29 C22 C20 121.130 1.50 +8A6 C25 C22 C20 121.130 1.50 +8A6 C22 C20 C21 120.376 1.50 +8A6 C22 C20 C19 120.844 1.50 +8A6 C21 C20 C19 118.780 1.50 +8A6 C20 C19 C18 120.874 1.50 +8A6 C20 C19 H15 119.307 1.50 +8A6 C18 C19 H15 119.819 1.50 +8A6 C19 C18 C17 119.002 1.50 +8A6 C19 C18 C23 120.126 1.50 +8A6 C17 C18 C23 120.872 1.50 +8A6 C18 C23 F33 112.985 1.80 +8A6 C18 C23 F31 112.985 1.80 +8A6 C18 C23 F32 112.985 1.80 +8A6 F33 C23 F31 105.767 3.00 +8A6 F33 C23 F32 105.767 3.00 +8A6 F31 C23 F32 105.767 3.00 +8A6 C16 C17 C18 121.951 1.50 +8A6 C16 C17 H16 118.749 1.50 +8A6 C18 C17 H16 119.300 1.50 +8A6 C20 C21 C16 120.404 3.00 +8A6 C20 C21 H17 119.861 1.50 +8A6 C16 C21 H17 119.735 1.50 +8A6 C21 C16 C4 120.505 3.00 +8A6 C21 C16 C17 118.989 1.50 +8A6 C4 C16 C17 120.505 3.00 +8A6 C15 C14 C4 113.226 3.00 +8A6 C15 C14 C24 110.590 1.91 +8A6 C15 C14 H18 107.442 1.84 +8A6 C4 C14 C24 113.226 3.00 +8A6 C4 C14 H18 109.325 1.50 +8A6 C24 C14 H18 107.442 1.84 +8A6 C14 C24 H19 109.562 1.50 +8A6 C14 C24 H20 109.562 1.50 +8A6 C14 C24 H21 109.562 1.50 +8A6 H19 C24 H20 109.348 1.81 +8A6 H19 C24 H21 109.348 1.81 +8A6 H20 C24 H21 109.348 1.81 +8A6 C14 C15 H22 109.562 1.50 +8A6 C14 C15 H23 109.562 1.50 +8A6 C14 C15 H24 109.562 1.50 +8A6 H22 C15 H23 109.348 1.81 +8A6 H22 C15 H24 109.348 1.81 +8A6 H23 C15 H24 109.348 1.81 +8A6 C3 C8 N9 180.000 3.00 +8A6 C2 N7 H25 120.116 1.96 +8A6 C2 N7 H26 120.116 1.96 +8A6 H25 N7 H26 119.768 3.00 +8A6 N11 C10 C13 121.486 1.50 +8A6 N11 C10 C5 106.701 1.50 +8A6 C13 C10 C5 131.813 1.50 +8A6 C10 C13 H27 109.472 1.50 +8A6 C10 C13 H28 109.472 1.50 +8A6 C10 C13 H29 109.472 1.50 +8A6 H27 C13 H28 109.401 1.50 +8A6 H27 C13 H29 109.401 1.50 +8A6 H28 C13 H29 109.401 1.50 +8A6 N12 N11 C10 113.577 1.50 +8A6 N12 N11 H30 121.398 3.00 +8A6 C10 N11 H30 125.025 3.00 +8A6 N11 N12 C6 101.909 1.50 +8A6 C6 O1 C2 115.413 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -335,48 +416,48 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8A6 sp2_sp3_30 C10 C5 C4 C14 60.000 10.0 6 -8A6 const_53 C10 C5 C6 N12 0.000 10.0 2 -8A6 const_sp2_sp2_3 C13 C10 C5 C6 180.000 5.0 2 -8A6 sp2_sp3_14 C40 C39 C37 N34 -90.000 10.0 6 -8A6 const_79 C37 C39 C44 C43 180.000 10.0 2 -8A6 const_59 C37 C39 C40 C41 180.000 10.0 2 -8A6 const_73 C42 C43 C44 C39 0.000 10.0 2 -8A6 const_69 C41 C42 C43 C44 0.000 10.0 2 -8A6 const_65 C40 C41 C42 C43 0.000 10.0 2 -8A6 const_61 C39 C40 C41 C42 0.000 10.0 2 -8A6 const_82 C25 C26 C27 S30 180.000 10.0 2 -8A6 const_35 S30 C27 C28 C29 180.000 10.0 2 -8A6 const_49 C22 C25 C26 C27 0.000 10.0 2 -8A6 const_45 C29 C22 C25 C26 0.000 10.0 2 -8A6 sp2_sp3_6 C8 C3 C4 C14 60.000 10.0 6 -8A6 sp2_sp3_32 C21 C16 C4 C14 -90.000 10.0 6 -8A6 sp3_sp3_31 C15 C14 C4 C5 60.000 10.0 3 -8A6 const_37 C27 C28 C29 C22 0.000 10.0 2 -8A6 const_41 C25 C22 C29 C28 0.000 10.0 2 -8A6 sp2_sp2_9 C21 C20 C22 C29 180.000 5.0 2 -8A6 const_86 C18 C19 C20 C22 180.000 10.0 2 -8A6 const_15 C22 C20 C21 C16 180.000 10.0 2 -8A6 const_31 C23 C18 C19 C20 180.000 10.0 2 -8A6 sp2_sp3_37 C19 C18 C23 F33 150.000 10.0 6 -8A6 const_26 C16 C17 C18 C23 180.000 10.0 2 -8A6 const_11 C5 C6 N12 N11 0.000 10.0 2 -8A6 sp2_sp2_2 N12 C6 O1 C2 180.000 5.0 2 -8A6 const_21 C21 C16 C17 C18 0.000 10.0 2 -8A6 const_19 C4 C16 C21 C20 180.000 10.0 2 -8A6 sp3_sp3_37 C15 C14 C24 H19 180.000 10.0 3 -8A6 sp3_sp3_22 C24 C14 C15 H22 60.000 10.0 3 -8A6 sp2_sp3_19 N11 C10 C13 H27 150.000 10.0 6 -8A6 const_sp2_sp2_7 C13 C10 N11 N12 180.000 5.0 2 -8A6 other_tor_1 N9 C8 C3 C4 90.000 10.0 1 -8A6 sp2_sp2_8 N7 C2 C3 C8 0.000 5.0 2 -8A6 const_sp2_sp2_9 C10 N11 N12 C6 0.000 5.0 2 -8A6 sp2_sp2_15 O1 C2 N7 H25 0.000 5.0 2 -8A6 sp2_sp2_4 N7 C2 O1 C6 180.000 5.0 2 -8A6 sp2_sp3_7 C28 C27 S30 O35 150.000 10.0 6 -8A6 sp3_sp3_8 C38 N34 S30 O35 -60.000 10.0 3 -8A6 sp3_sp3_13 C39 C37 N34 C38 180.000 10.0 3 -8A6 sp3_sp3_1 H1 C38 N34 S30 180.000 10.0 3 +8A6 sp2_sp3_1 C10 C5 C4 C14 60.000 20.0 6 +8A6 const_0 C10 C5 C6 N12 0.000 0.0 1 +8A6 const_1 C13 C10 C5 C6 180.000 0.0 1 +8A6 sp2_sp3_2 C40 C39 C37 N34 -90.000 20.0 6 +8A6 const_2 C37 C39 C44 C43 180.000 0.0 1 +8A6 const_3 C37 C39 C40 C41 180.000 0.0 1 +8A6 const_4 C42 C43 C44 C39 0.000 0.0 1 +8A6 const_5 C41 C42 C43 C44 0.000 0.0 1 +8A6 const_6 C40 C41 C42 C43 0.000 0.0 1 +8A6 const_7 C39 C40 C41 C42 0.000 0.0 1 +8A6 const_8 C25 C26 C27 S30 180.000 0.0 1 +8A6 const_9 S30 C27 C28 C29 180.000 0.0 1 +8A6 const_10 C22 C25 C26 C27 0.000 0.0 1 +8A6 const_11 C29 C22 C25 C26 0.000 0.0 1 +8A6 sp2_sp3_3 C8 C3 C4 C14 60.000 20.0 6 +8A6 sp2_sp3_4 C21 C16 C4 C14 -90.000 20.0 6 +8A6 sp3_sp3_1 C15 C14 C4 C5 60.000 10.0 3 +8A6 const_12 C27 C28 C29 C22 0.000 0.0 1 +8A6 const_13 C25 C22 C29 C28 0.000 0.0 1 +8A6 sp2_sp2_1 C21 C20 C22 C29 180.000 5.0 2 +8A6 const_14 C18 C19 C20 C22 180.000 0.0 1 +8A6 const_15 C22 C20 C21 C16 180.000 0.0 1 +8A6 const_16 C23 C18 C19 C20 180.000 0.0 1 +8A6 sp2_sp3_5 C19 C18 C23 F33 150.000 20.0 6 +8A6 const_17 C16 C17 C18 C23 180.000 0.0 1 +8A6 const_18 C5 C6 N12 N11 0.000 0.0 1 +8A6 sp2_sp2_2 N12 C6 O1 C2 180.000 5.0 1 +8A6 const_19 C21 C16 C17 C18 0.000 0.0 1 +8A6 const_20 C4 C16 C21 C20 180.000 0.0 1 +8A6 sp3_sp3_2 C15 C14 C24 H19 180.000 10.0 3 +8A6 sp3_sp3_3 C24 C14 C15 H22 60.000 10.0 3 +8A6 sp2_sp3_6 N11 C10 C13 H27 150.000 20.0 6 +8A6 const_21 C13 C10 N11 N12 180.000 0.0 1 +8A6 sp2_sp2_3 N7 C2 C3 C8 0.000 5.0 1 +8A6 const_22 C10 N11 N12 C6 0.000 0.0 1 +8A6 sp2_sp2_4 O1 C2 N7 H25 0.000 5.0 2 +8A6 sp2_sp2_5 N7 C2 O1 C6 180.000 5.0 1 +8A6 sp2_sp3_7 C28 C27 S30 O35 150.000 20.0 6 +8A6 sp3_sp3_4 C38 N34 S30 O35 -60.000 10.0 3 +8A6 sp3_sp3_5 C39 C37 N34 C38 -60.000 10.0 3 +8A6 sp3_sp3_6 H1 C38 N34 S30 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -385,91 +466,129 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8A6 chir_1 C4 C5 C3 C16 positive -8A6 chir_2 S30 O35 O36 N34 both -8A6 chir_3 N34 S30 C37 C38 negative -8A6 chir_4 C23 F33 F31 F32 both -8A6 chir_5 C14 C4 C15 C24 both +8A6 chir_1 C4 C5 C3 C16 positive +8A6 chir_2 S30 O35 O36 N34 both +8A6 chir_3 N34 S30 C37 C38 both +8A6 chir_4 C23 F33 F31 F32 both +8A6 chir_5 C14 C4 C15 C24 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8A6 plan-1 C10 0.020 -8A6 plan-1 C13 0.020 -8A6 plan-1 C4 0.020 -8A6 plan-1 C5 0.020 -8A6 plan-1 C6 0.020 -8A6 plan-1 H30 0.020 -8A6 plan-1 N11 0.020 -8A6 plan-1 N12 0.020 -8A6 plan-1 O1 0.020 -8A6 plan-2 C37 0.020 -8A6 plan-2 C39 0.020 -8A6 plan-2 C40 0.020 -8A6 plan-2 C41 0.020 -8A6 plan-2 C42 0.020 -8A6 plan-2 C43 0.020 -8A6 plan-2 C44 0.020 -8A6 plan-2 H10 0.020 -8A6 plan-2 H6 0.020 -8A6 plan-2 H7 0.020 -8A6 plan-2 H8 0.020 -8A6 plan-2 H9 0.020 -8A6 plan-3 C20 0.020 -8A6 plan-3 C22 0.020 -8A6 plan-3 C25 0.020 -8A6 plan-3 C26 0.020 -8A6 plan-3 C27 0.020 -8A6 plan-3 C28 0.020 -8A6 plan-3 C29 0.020 -8A6 plan-3 H11 0.020 -8A6 plan-3 H12 0.020 -8A6 plan-3 H13 0.020 -8A6 plan-3 H14 0.020 -8A6 plan-3 S30 0.020 -8A6 plan-4 C16 0.020 -8A6 plan-4 C17 0.020 -8A6 plan-4 C18 0.020 -8A6 plan-4 C19 0.020 -8A6 plan-4 C20 0.020 -8A6 plan-4 C21 0.020 -8A6 plan-4 C22 0.020 -8A6 plan-4 C23 0.020 -8A6 plan-4 C4 0.020 -8A6 plan-4 H15 0.020 -8A6 plan-4 H16 0.020 -8A6 plan-4 H17 0.020 -8A6 plan-5 C2 0.020 -8A6 plan-5 C3 0.020 -8A6 plan-5 C4 0.020 -8A6 plan-5 C8 0.020 -8A6 plan-6 C2 0.020 -8A6 plan-6 C3 0.020 -8A6 plan-6 N7 0.020 -8A6 plan-6 O1 0.020 -8A6 plan-7 C2 0.020 -8A6 plan-7 H25 0.020 -8A6 plan-7 H26 0.020 -8A6 plan-7 N7 0.020 +8A6 plan-1 C10 0.020 +8A6 plan-1 C13 0.020 +8A6 plan-1 C4 0.020 +8A6 plan-1 C5 0.020 +8A6 plan-1 C6 0.020 +8A6 plan-1 H30 0.020 +8A6 plan-1 N11 0.020 +8A6 plan-1 N12 0.020 +8A6 plan-1 O1 0.020 +8A6 plan-2 C37 0.020 +8A6 plan-2 C39 0.020 +8A6 plan-2 C40 0.020 +8A6 plan-2 C41 0.020 +8A6 plan-2 C42 0.020 +8A6 plan-2 C43 0.020 +8A6 plan-2 C44 0.020 +8A6 plan-2 H10 0.020 +8A6 plan-2 H6 0.020 +8A6 plan-2 H7 0.020 +8A6 plan-2 H8 0.020 +8A6 plan-2 H9 0.020 +8A6 plan-3 C20 0.020 +8A6 plan-3 C22 0.020 +8A6 plan-3 C25 0.020 +8A6 plan-3 C26 0.020 +8A6 plan-3 C27 0.020 +8A6 plan-3 C28 0.020 +8A6 plan-3 C29 0.020 +8A6 plan-3 H11 0.020 +8A6 plan-3 H12 0.020 +8A6 plan-3 H13 0.020 +8A6 plan-3 H14 0.020 +8A6 plan-3 S30 0.020 +8A6 plan-4 C16 0.020 +8A6 plan-4 C17 0.020 +8A6 plan-4 C18 0.020 +8A6 plan-4 C19 0.020 +8A6 plan-4 C20 0.020 +8A6 plan-4 C21 0.020 +8A6 plan-4 C22 0.020 +8A6 plan-4 C23 0.020 +8A6 plan-4 C4 0.020 +8A6 plan-4 H15 0.020 +8A6 plan-4 H16 0.020 +8A6 plan-4 H17 0.020 +8A6 plan-5 C2 0.020 +8A6 plan-5 C3 0.020 +8A6 plan-5 C4 0.020 +8A6 plan-5 C8 0.020 +8A6 plan-6 C2 0.020 +8A6 plan-6 C3 0.020 +8A6 plan-6 N7 0.020 +8A6 plan-6 O1 0.020 +8A6 plan-7 C2 0.020 +8A6 plan-7 H25 0.020 +8A6 plan-7 H26 0.020 +8A6 plan-7 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8A6 ring-1 C5 NO +8A6 ring-1 C4 NO +8A6 ring-1 C6 NO +8A6 ring-1 C3 NO +8A6 ring-1 C2 NO +8A6 ring-1 O1 NO +8A6 ring-2 C5 YES +8A6 ring-2 C6 YES +8A6 ring-2 C10 YES +8A6 ring-2 N11 YES +8A6 ring-2 N12 YES +8A6 ring-3 C39 YES +8A6 ring-3 C44 YES +8A6 ring-3 C43 YES +8A6 ring-3 C42 YES +8A6 ring-3 C41 YES +8A6 ring-3 C40 YES +8A6 ring-4 C27 YES +8A6 ring-4 C26 YES +8A6 ring-4 C25 YES +8A6 ring-4 C28 YES +8A6 ring-4 C29 YES +8A6 ring-4 C22 YES +8A6 ring-5 C20 YES +8A6 ring-5 C19 YES +8A6 ring-5 C18 YES +8A6 ring-5 C17 YES +8A6 ring-5 C21 YES +8A6 ring-5 C16 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8A6 InChI InChI 1.03 InChI=1S/C32H30F3N5O3S/c1-19(2)31(27(17-36)29(37)43-30-28(31)20(3)38-39-30)24-14-23(15-25(16-24)32(33,34)35)22-10-12-26(13-11-22)44(41,42)40(4)18-21-8-6-5-7-9-21/h5-16,19H,18,37H2,1-4H3,(H,38,39)/t31-/m0/s1 -8A6 InChIKey InChI 1.03 DBROLDANENNIQJ-HKBQPEDESA-N -8A6 SMILES_CANONICAL CACTVS 3.385 CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccc(cc3)[S](=O)(=O)N(C)Cc4ccccc4)C(=C(N)Oc5n[nH]c(C)c15)C#N -8A6 SMILES CACTVS 3.385 CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3ccc(cc3)[S](=O)(=O)N(C)Cc4ccccc4)C(=C(N)Oc5n[nH]c(C)c15)C#N -8A6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)C(F)(F)F)c4ccc(cc4)S(=O)(=O)N(C)Cc5ccccc5)C(C)C)C#N)N -8A6 SMILES "OpenEye OEToolkits" 2.0.6 Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)C(F)(F)F)c4ccc(cc4)S(=O)(=O)N(C)Cc5ccccc5)C(C)C)C#N)N +8A6 InChI InChI 1.03 "InChI=1S/C32H30F3N5O3S/c1-19(2)31(27(17-36)29(37)43-30-28(31)20(3)38-39-30)24-14-23(15-25(16-24)32(33,34)35)22-10-12-26(13-11-22)44(41,42)40(4)18-21-8-6-5-7-9-21/h5-16,19H,18,37H2,1-4H3,(H,38,39)/t31-/m0/s1" +8A6 InChIKey InChI 1.03 DBROLDANENNIQJ-HKBQPEDESA-N +8A6 SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccc(cc3)[S](=O)(=O)N(C)Cc4ccccc4)C(=C(N)Oc5n[nH]c(C)c15)C#N" +8A6 SMILES CACTVS 3.385 "CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3ccc(cc3)[S](=O)(=O)N(C)Cc4ccccc4)C(=C(N)Oc5n[nH]c(C)c15)C#N" +8A6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)C(F)(F)F)c4ccc(cc4)S(=O)(=O)N(C)Cc5ccccc5)C(C)C)C#N)N" +8A6 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)C(F)(F)F)c4ccc(cc4)S(=O)(=O)N(C)Cc5ccccc5)C(C)C)C#N)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8A6 acedrg 243 "dictionary generator" -8A6 acedrg_database 11 "data source" -8A6 rdkit 2017.03.2 "Chemoinformatics tool" -8A6 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8A6 acedrg 326 "dictionary generator" +8A6 acedrg_database 12 "data source" +8A6 rdkit 2023.03.3 "Chemoinformatics tool" +8A6 servalcat 0.4.120 'optimization tool' diff --git a/8/8AO.cif b/8/8AO.cif index 054a1ff3b..6db8e8be1 100644 --- a/8/8AO.cif +++ b/8/8AO.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,171 +7,247 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8AO 8AO "(4~{S})-6-azanyl-3-methyl-4-[3-[4-(phenylmethyl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile" NON-POLYMER 69 42 . -# +8AO 8AO "(4~{S})-6-azanyl-3-methyl-4-[3-[4-(phenylmethyl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile" NON-POLYMER 69 42 . + data_comp_8AO -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8AO C2 C CR6 0 30.294 35.678 96.448 -8AO C3 C CR6 0 30.589 34.483 97.131 -8AO C4 C CT 0 30.224 33.090 96.583 -8AO C5 C CR56 0 29.809 33.223 95.139 -8AO C6 C CR56 0 29.568 34.489 94.602 -8AO C8 C CSP 0 31.232 34.566 98.389 -8AO C10 C CR5 0 29.621 32.334 94.103 -8AO C12 C CH3 0 29.735 30.852 94.050 -8AO C13 C CH1 0 28.987 32.610 97.429 -8AO C14 C CH3 0 28.437 31.239 97.039 -8AO C15 C CR6 0 31.505 32.212 96.731 -8AO C16 C CR16 0 31.678 31.294 97.769 -8AO C17 C CR6 0 32.826 30.517 97.893 -8AO C18 C CR16 0 33.848 30.688 96.964 -8AO C19 C CR6 0 33.720 31.610 95.922 -8AO C20 C CR16 0 32.553 32.368 95.819 -8AO O52 O O 0 39.351 32.737 92.530 -8AO S44 S S3 0 38.162 32.269 91.866 -8AO O51 O O 0 37.654 33.058 90.773 -8AO C56 C CH2 0 38.462 30.606 91.268 -8AO C57 C CR6 0 38.599 29.633 92.411 -8AO C62 C CR16 0 39.748 29.616 93.189 -8AO C61 C CR16 0 39.874 28.720 94.244 -8AO C60 C CR16 0 38.855 27.836 94.527 -8AO C59 C CR16 0 37.707 27.843 93.761 -8AO C58 C CR16 0 37.579 28.739 92.706 -8AO C41 C CR6 0 36.872 32.082 93.057 -8AO C40 C CR16 0 35.567 31.891 92.619 -8AO C39 C CR16 0 34.553 31.740 93.553 -8AO C42 C CR16 0 37.166 32.119 94.416 -8AO C43 C CR16 0 36.139 31.968 95.336 -8AO C32 C CR6 0 34.813 31.779 94.928 -8AO C33 C CT 0 32.967 29.533 99.016 -8AO F49 F F 0 31.811 28.985 99.380 -8AO F48 F F 0 33.471 30.082 100.116 -8AO F47 F F 0 33.766 28.510 98.723 -8AO C34 C CH3 0 27.807 33.585 97.488 -8AO N9 N NSP 0 31.723 34.563 99.429 -8AO N7 N NH2 0 30.566 36.937 96.823 -8AO N54 N NR5 0 29.269 33.078 93.037 -8AO N11 N NRD5 0 29.233 34.408 93.330 -8AO O1 O O2 0 29.641 35.692 95.249 -8AO H1 H H 0 30.395 30.552 94.690 -8AO H2 H H 0 30.004 30.581 93.161 -8AO H3 H H 0 28.878 30.454 94.261 -8AO H4 H H 0 29.278 32.520 98.365 -8AO H5 H H 0 29.164 30.621 96.858 -8AO H6 H H 0 27.884 31.325 96.243 -8AO H7 H H 0 27.895 30.890 97.768 -8AO H8 H H 0 30.984 31.179 98.399 -8AO H9 H H 0 34.640 30.179 97.030 -8AO H10 H H 0 32.474 32.987 95.113 -8AO H11 H H 0 39.284 30.597 90.732 -8AO H12 H H 0 37.720 30.330 90.687 -8AO H13 H H 0 40.450 30.219 93.001 -8AO H14 H H 0 40.660 28.717 94.766 -8AO H15 H H 0 38.942 27.227 95.244 -8AO H16 H H 0 37.008 27.239 93.952 -8AO H17 H H 0 36.791 28.738 92.186 -8AO H18 H H 0 35.372 31.864 91.703 -8AO H19 H H 0 33.669 31.612 93.254 -8AO H20 H H 0 38.045 32.246 94.713 -8AO H21 H H 0 36.339 31.994 96.255 -8AO H22 H H 0 27.616 33.939 96.604 -8AO H23 H H 0 28.015 34.319 98.091 -8AO H24 H H 0 27.018 33.120 97.820 -8AO H25 H H 0 30.326 37.605 96.321 -8AO H26 H H 0 30.985 37.093 97.566 -8AO H27 H H 0 29.078 32.755 92.223 +8AO C2 C1 C CR6 0 30.315 35.580 96.576 +8AO C3 C2 C CR6 0 30.485 34.357 97.164 +8AO C4 C3 C CT 0 30.090 33.019 96.462 +8AO C5 C4 C CR56 0 29.855 33.288 94.988 +8AO C6 C5 C CR56 0 29.810 34.607 94.516 +8AO C8 C6 C CSP 0 30.994 34.322 98.490 +8AO C10 C7 C CR5 0 29.694 32.531 93.841 +8AO C12 C8 C CH3 0 29.662 31.067 93.590 +8AO C13 C9 C CH1 0 28.706 32.578 97.133 +8AO C14 C10 C CH3 0 28.168 31.169 96.771 +8AO C15 C11 C CR6 0 31.358 32.132 96.688 +8AO C16 C12 C CR16 0 31.500 31.208 97.727 +8AO C17 C13 C CR6 0 32.650 30.446 97.904 +8AO C18 C14 C CR16 0 33.716 30.635 97.034 +8AO C19 C15 C CR6 0 33.660 31.584 96.008 +8AO C20 C16 C CR16 0 32.461 32.292 95.841 +8AO O52 O1 O O 0 39.512 32.751 92.958 +8AO S44 S1 S S3 0 38.354 32.359 92.199 +8AO O51 O2 O O 0 37.942 33.217 91.119 +8AO C56 C17 C CH2 0 38.660 30.732 91.513 +8AO C57 C18 C CR6 0 38.792 29.638 92.538 +8AO C62 C19 C CR16 0 39.939 29.529 93.309 +8AO C61 C20 C CR16 0 40.062 28.523 94.255 +8AO C60 C21 C CR16 0 39.046 27.616 94.436 +8AO C59 C22 C CR16 0 37.903 27.710 93.677 +8AO C58 C23 C CR16 0 37.775 28.716 92.732 +8AO C41 C24 C CR6 0 36.988 32.130 93.300 +8AO C40 C25 C CR16 0 35.691 32.238 92.823 +8AO C39 C26 C CR16 0 34.627 32.076 93.695 +8AO C42 C27 C CR16 0 37.219 31.853 94.638 +8AO C43 C28 C CR16 0 36.145 31.680 95.493 +8AO C32 C29 C CR6 0 34.817 31.746 95.046 +8AO C33 C30 C CT 0 32.766 29.449 99.018 +8AO F49 F1 F F 0 31.608 29.039 99.516 +8AO F48 F2 F F 0 33.451 29.912 100.047 +8AO F47 F3 F F 0 33.371 28.326 98.663 +8AO C34 C31 C CH3 0 27.503 33.563 97.038 +8AO N9 N1 N NSP 0 31.404 34.294 99.557 +8AO N7 N2 N NH2 0 30.480 36.793 97.124 +8AO N54 N3 N NH1 0 29.546 33.405 92.827 +8AO N11 N4 N N20 0 29.602 34.707 93.216 +8AO O1 O3 O O 0 29.930 35.741 95.269 +8AO H1 H1 H H 0 30.219 30.615 94.239 +8AO H2 H2 H H 0 29.994 30.884 92.700 +8AO H3 H3 H H 0 28.753 30.745 93.667 +8AO H4 H4 H H 0 28.870 32.515 98.109 +8AO H5 H5 H H 0 27.685 31.201 95.928 +8AO H6 H6 H H 0 27.572 30.855 97.473 +8AO H7 H7 H H 0 28.908 30.548 96.684 +8AO H8 H8 H H 0 30.783 31.080 98.319 +8AO H9 H9 H H 0 34.501 30.129 97.152 +8AO H10 H10 H H 0 32.410 32.935 95.145 +8AO H11 H11 H H 0 39.488 30.768 90.986 +8AO H12 H12 H H 0 37.926 30.510 90.899 +8AO H13 H13 H H 0 40.641 30.148 93.192 +8AO H14 H14 H H 0 40.847 28.460 94.774 +8AO H15 H15 H H 0 39.132 26.931 95.080 +8AO H16 H16 H H 0 37.204 27.089 93.801 +8AO H17 H17 H H 0 36.987 28.773 92.215 +8AO H18 H18 H H 0 35.531 32.429 91.920 +8AO H19 H19 H H 0 33.755 32.134 93.351 +8AO H20 H20 H H 0 38.093 31.777 94.964 +8AO H21 H21 H H 0 36.319 31.486 96.396 +8AO H22 H22 H H 0 27.767 34.443 97.348 +8AO H23 H23 H H 0 26.769 33.244 97.593 +8AO H24 H24 H H 0 27.202 33.629 96.115 +8AO H25 H25 H H 0 30.350 37.516 96.650 +8AO H26 H26 H H 0 30.712 36.882 97.958 +8AO H27 H27 H H 0 29.420 33.184 91.988 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8AO C2 C[6](O[6]C[5a,6])(C[6]C[6]C)(NHH){1|C<4>,1|N<2>,2|C<3>} +8AO C3 C[6](C[6]C[5a,6]C[6a]C)(C[6]O[6]N)(CN){4|C<3>} +8AO C4 C[6](C[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]C)(CCCH){1|C<4>,1|N<2>,1|O<2>,2|C<3>,2|H<1>,2|N<3>} +8AO C5 C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]C)(C[5a]N[5a]C){1|C<2>,1|H<1>,3|C<3>} +8AO C6 C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(O[6]C[6]){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +8AO C8 C(C[6]C[6]2)(N) +8AO C10 C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3){1|C<4>,1|O<2>,2|C<3>} +8AO C12 C(C[5a]C[5a,6]N[5a])(H)3 +8AO C13 C(C[6]C[5a,6]C[6a]C[6])(CH3)2(H) +8AO C14 C(CC[6]CH)(H)3 +8AO C15 C[6a](C[6]C[5a,6]C[6]C)(C[6a]C[6a]H)2{1|C<2>,1|C<4>,5|C<3>} +8AO C16 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]C)(H){1|C<4>,2|H<1>,3|C<3>} +8AO C17 C[6a](C[6a]C[6a]H)2(CF3){1|C<4>,2|C<3>} +8AO C18 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +8AO C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{2|C<4>,2|H<1>,3|C<3>} +8AO C20 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]2)(H){1|C<4>,2|H<1>,5|C<3>} +8AO O52 O(SC[6a]CO) +8AO S44 S(C[6a]C[6a]2)(CC[6a]HH)(O)2 +8AO O51 O(SC[6a]CO) +8AO C56 C(C[6a]C[6a]2)(SC[6a]OO)(H)2 +8AO C57 C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>} +8AO C62 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +8AO C61 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +8AO C60 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +8AO C59 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +8AO C58 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +8AO C41 C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>} +8AO C40 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +8AO C39 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|S<4>,3|C<3>} +8AO C42 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +8AO C43 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|S<4>,3|C<3>} +8AO C32 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +8AO C33 C(C[6a]C[6a]2)(F)3 +8AO F49 F(CC[6a]FF) +8AO F48 F(CC[6a]FF) +8AO F47 F(CC[6a]FF) +8AO C34 C(CC[6]CH)(H)3 +8AO N9 N(CC[6]) +8AO N7 N(C[6]C[6]O[6])(H)2 +8AO N54 N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<4>,1|O<2>} +8AO N11 N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H){1|C<3>,2|C<4>} +8AO O1 O[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]N){1|C<2>,1|C<3>,1|C<4>,1|N<3>} +8AO H1 H(CC[5a]HH) +8AO H2 H(CC[5a]HH) +8AO H3 H(CC[5a]HH) +8AO H4 H(CC[6]CC) +8AO H5 H(CCHH) +8AO H6 H(CCHH) +8AO H7 H(CCHH) +8AO H8 H(C[6a]C[6a]2) +8AO H9 H(C[6a]C[6a]2) +8AO H10 H(C[6a]C[6a]2) +8AO H11 H(CC[6a]HS) +8AO H12 H(CC[6a]HS) +8AO H13 H(C[6a]C[6a]2) +8AO H14 H(C[6a]C[6a]2) +8AO H15 H(C[6a]C[6a]2) +8AO H16 H(C[6a]C[6a]2) +8AO H17 H(C[6a]C[6a]2) +8AO H18 H(C[6a]C[6a]2) +8AO H19 H(C[6a]C[6a]2) +8AO H20 H(C[6a]C[6a]2) +8AO H21 H(C[6a]C[6a]2) +8AO H22 H(CCHH) +8AO H23 H(CCHH) +8AO H24 H(CCHH) +8AO H25 H(NC[6]H) +8AO H26 H(NC[6]H) +8AO H27 H(N[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8AO S44 O51 DOUBLE n 1.440 0.0100 1.440 0.0100 -8AO S44 C56 SINGLE n 1.791 0.0100 1.791 0.0100 -8AO C56 C57 SINGLE n 1.506 0.0100 1.506 0.0100 -8AO O52 S44 DOUBLE n 1.440 0.0100 1.440 0.0100 -8AO S44 C41 SINGLE n 1.765 0.0100 1.765 0.0100 -8AO C57 C58 SINGLE y 1.383 0.0114 1.383 0.0114 -8AO C59 C58 DOUBLE y 1.386 0.0100 1.386 0.0100 -8AO C57 C62 DOUBLE y 1.383 0.0114 1.383 0.0114 -8AO C41 C40 DOUBLE y 1.386 0.0100 1.386 0.0100 -8AO C40 C39 SINGLE y 1.384 0.0100 1.384 0.0100 -8AO C41 C42 SINGLE y 1.386 0.0100 1.386 0.0100 -8AO N54 N11 SINGLE y 1.361 0.0100 1.361 0.0100 -8AO C10 N54 SINGLE y 1.348 0.0100 1.348 0.0100 -8AO C60 C59 SINGLE y 1.376 0.0124 1.376 0.0124 -8AO C6 N11 DOUBLE y 1.314 0.0100 1.314 0.0100 -8AO C62 C61 SINGLE y 1.386 0.0100 1.386 0.0100 -8AO C39 C32 DOUBLE y 1.396 0.0111 1.396 0.0111 -8AO C10 C12 SINGLE n 1.487 0.0100 1.487 0.0100 -8AO C5 C10 DOUBLE y 1.381 0.0187 1.381 0.0187 -8AO C61 C60 DOUBLE y 1.374 0.0127 1.374 0.0127 -8AO C42 C43 DOUBLE y 1.384 0.0100 1.384 0.0100 -8AO C5 C6 SINGLE y 1.396 0.0200 1.396 0.0200 -8AO C6 O1 SINGLE n 1.368 0.0100 1.368 0.0100 -8AO C43 C32 SINGLE y 1.396 0.0111 1.396 0.0111 -8AO C19 C32 SINGLE n 1.486 0.0100 1.486 0.0100 -8AO C4 C5 SINGLE n 1.500 0.0100 1.500 0.0100 -8AO C2 O1 SINGLE n 1.362 0.0100 1.362 0.0100 -8AO C19 C20 DOUBLE y 1.392 0.0100 1.392 0.0100 -8AO C15 C20 SINGLE y 1.389 0.0100 1.389 0.0100 -8AO C18 C19 SINGLE y 1.395 0.0100 1.395 0.0100 -8AO C4 C15 SINGLE n 1.547 0.0100 1.547 0.0100 -8AO C4 C13 SINGLE n 1.540 0.0145 1.540 0.0145 -8AO C3 C4 SINGLE n 1.510 0.0182 1.510 0.0182 -8AO C13 C14 SINGLE n 1.522 0.0129 1.522 0.0129 -8AO C15 C16 DOUBLE y 1.387 0.0100 1.387 0.0100 -8AO C13 C34 SINGLE n 1.522 0.0129 1.522 0.0129 -8AO C2 C3 DOUBLE n 1.373 0.0200 1.373 0.0200 -8AO C2 N7 SINGLE n 1.337 0.0100 1.337 0.0100 -8AO C17 C18 DOUBLE y 1.388 0.0100 1.388 0.0100 -8AO C3 C8 SINGLE n 1.413 0.0100 1.413 0.0100 -8AO C16 C17 SINGLE y 1.386 0.0100 1.386 0.0100 -8AO C17 C33 SINGLE n 1.495 0.0100 1.495 0.0100 -8AO C8 N9 TRIPLE n 1.149 0.0200 1.149 0.0200 -8AO C33 F47 SINGLE n 1.329 0.0183 1.329 0.0183 -8AO C33 F49 SINGLE n 1.329 0.0183 1.329 0.0183 -8AO C33 F48 SINGLE n 1.329 0.0183 1.329 0.0183 -8AO C12 H1 SINGLE n 1.089 0.0100 0.968 0.0120 -8AO C12 H2 SINGLE n 1.089 0.0100 0.968 0.0120 -8AO C12 H3 SINGLE n 1.089 0.0100 0.968 0.0120 -8AO C13 H4 SINGLE n 1.089 0.0100 0.988 0.0188 -8AO C14 H5 SINGLE n 1.089 0.0100 0.973 0.0146 -8AO C14 H6 SINGLE n 1.089 0.0100 0.973 0.0146 -8AO C14 H7 SINGLE n 1.089 0.0100 0.973 0.0146 -8AO C16 H8 SINGLE n 1.082 0.0130 0.946 0.0100 -8AO C18 H9 SINGLE n 1.082 0.0130 0.944 0.0200 -8AO C20 H10 SINGLE n 1.082 0.0130 0.942 0.0177 -8AO C56 H11 SINGLE n 1.089 0.0100 0.982 0.0103 -8AO C56 H12 SINGLE n 1.089 0.0100 0.982 0.0103 -8AO C62 H13 SINGLE n 1.082 0.0130 0.944 0.0174 -8AO C61 H14 SINGLE n 1.082 0.0130 0.944 0.0175 -8AO C60 H15 SINGLE n 1.082 0.0130 0.944 0.0161 -8AO C59 H16 SINGLE n 1.082 0.0130 0.944 0.0175 -8AO C58 H17 SINGLE n 1.082 0.0130 0.944 0.0174 -8AO C40 H18 SINGLE n 1.082 0.0130 0.937 0.0111 -8AO C39 H19 SINGLE n 1.082 0.0130 0.941 0.0100 -8AO C42 H20 SINGLE n 1.082 0.0130 0.937 0.0111 -8AO C43 H21 SINGLE n 1.082 0.0130 0.941 0.0100 -8AO C34 H22 SINGLE n 1.089 0.0100 0.973 0.0146 -8AO C34 H23 SINGLE n 1.089 0.0100 0.973 0.0146 -8AO C34 H24 SINGLE n 1.089 0.0100 0.973 0.0146 -8AO N7 H25 SINGLE n 1.016 0.0100 0.868 0.0193 -8AO N7 H26 SINGLE n 1.016 0.0100 0.868 0.0193 -8AO N54 H27 SINGLE n 1.016 0.0100 0.896 0.0200 +8AO S44 O51 DOUBLE n 1.439 0.0100 1.439 0.0100 +8AO S44 C56 SINGLE n 1.790 0.0100 1.790 0.0100 +8AO C56 C57 SINGLE n 1.502 0.0100 1.502 0.0100 +8AO O52 S44 DOUBLE n 1.439 0.0100 1.439 0.0100 +8AO S44 C41 SINGLE n 1.765 0.0100 1.765 0.0100 +8AO C57 C58 SINGLE y 1.384 0.0124 1.384 0.0124 +8AO C59 C58 DOUBLE y 1.386 0.0131 1.386 0.0131 +8AO C57 C62 DOUBLE y 1.384 0.0124 1.384 0.0124 +8AO C41 C40 DOUBLE y 1.386 0.0100 1.386 0.0100 +8AO C40 C39 SINGLE y 1.384 0.0100 1.384 0.0100 +8AO C41 C42 SINGLE y 1.386 0.0100 1.386 0.0100 +8AO N54 N11 SINGLE y 1.361 0.0100 1.361 0.0100 +8AO C10 N54 SINGLE y 1.348 0.0100 1.348 0.0100 +8AO C60 C59 SINGLE y 1.376 0.0151 1.376 0.0151 +8AO C6 N11 DOUBLE y 1.320 0.0100 1.320 0.0100 +8AO C62 C61 SINGLE y 1.386 0.0131 1.386 0.0131 +8AO C39 C32 DOUBLE y 1.394 0.0132 1.394 0.0132 +8AO C10 C12 SINGLE n 1.486 0.0100 1.486 0.0100 +8AO C5 C10 DOUBLE y 1.379 0.0100 1.379 0.0100 +8AO C61 C60 DOUBLE y 1.375 0.0155 1.375 0.0155 +8AO C42 C43 DOUBLE y 1.384 0.0100 1.384 0.0100 +8AO C5 C6 SINGLE y 1.395 0.0200 1.395 0.0200 +8AO C6 O1 SINGLE n 1.367 0.0100 1.367 0.0100 +8AO C43 C32 SINGLE y 1.394 0.0132 1.394 0.0132 +8AO C19 C32 SINGLE n 1.486 0.0138 1.486 0.0138 +8AO C4 C5 SINGLE n 1.505 0.0100 1.505 0.0100 +8AO C2 O1 SINGLE n 1.368 0.0100 1.368 0.0100 +8AO C19 C20 DOUBLE y 1.396 0.0100 1.396 0.0100 +8AO C15 C20 SINGLE y 1.391 0.0100 1.391 0.0100 +8AO C18 C19 SINGLE y 1.396 0.0100 1.396 0.0100 +8AO C4 C15 SINGLE n 1.543 0.0100 1.543 0.0100 +8AO C4 C13 SINGLE n 1.542 0.0152 1.542 0.0152 +8AO C3 C4 SINGLE n 1.522 0.0165 1.522 0.0165 +8AO C13 C14 SINGLE n 1.526 0.0167 1.526 0.0167 +8AO C15 C16 DOUBLE y 1.390 0.0100 1.390 0.0100 +8AO C13 C34 SINGLE n 1.526 0.0167 1.526 0.0167 +8AO C2 C3 DOUBLE n 1.358 0.0100 1.358 0.0100 +8AO C2 N7 SINGLE n 1.336 0.0100 1.336 0.0100 +8AO C17 C18 DOUBLE y 1.390 0.0100 1.390 0.0100 +8AO C3 C8 SINGLE n 1.416 0.0100 1.416 0.0100 +8AO C16 C17 SINGLE y 1.390 0.0100 1.390 0.0100 +8AO C17 C33 SINGLE n 1.495 0.0100 1.495 0.0100 +8AO C8 N9 TRIPLE n 1.144 0.0144 1.144 0.0144 +8AO C33 F47 SINGLE n 1.323 0.0200 1.323 0.0200 +8AO C33 F49 SINGLE n 1.323 0.0200 1.323 0.0200 +8AO C33 F48 SINGLE n 1.323 0.0200 1.323 0.0200 +8AO C12 H1 SINGLE n 1.092 0.0100 0.967 0.0110 +8AO C12 H2 SINGLE n 1.092 0.0100 0.967 0.0110 +8AO C12 H3 SINGLE n 1.092 0.0100 0.967 0.0110 +8AO C13 H4 SINGLE n 1.092 0.0100 0.992 0.0178 +8AO C14 H5 SINGLE n 1.092 0.0100 0.972 0.0156 +8AO C14 H6 SINGLE n 1.092 0.0100 0.972 0.0156 +8AO C14 H7 SINGLE n 1.092 0.0100 0.972 0.0156 +8AO C16 H8 SINGLE n 1.085 0.0150 0.941 0.0130 +8AO C18 H9 SINGLE n 1.085 0.0150 0.943 0.0173 +8AO C20 H10 SINGLE n 1.085 0.0150 0.950 0.0100 +8AO C56 H11 SINGLE n 1.092 0.0100 0.982 0.0100 +8AO C56 H12 SINGLE n 1.092 0.0100 0.982 0.0100 +8AO C62 H13 SINGLE n 1.085 0.0150 0.944 0.0143 +8AO C61 H14 SINGLE n 1.085 0.0150 0.944 0.0180 +8AO C60 H15 SINGLE n 1.085 0.0150 0.944 0.0170 +8AO C59 H16 SINGLE n 1.085 0.0150 0.944 0.0180 +8AO C58 H17 SINGLE n 1.085 0.0150 0.944 0.0143 +8AO C40 H18 SINGLE n 1.085 0.0150 0.937 0.0168 +8AO C39 H19 SINGLE n 1.085 0.0150 0.940 0.0130 +8AO C42 H20 SINGLE n 1.085 0.0150 0.937 0.0168 +8AO C43 H21 SINGLE n 1.085 0.0150 0.940 0.0130 +8AO C34 H22 SINGLE n 1.092 0.0100 0.972 0.0156 +8AO C34 H23 SINGLE n 1.092 0.0100 0.972 0.0156 +8AO C34 H24 SINGLE n 1.092 0.0100 0.972 0.0156 +8AO N7 H25 SINGLE n 1.013 0.0120 0.872 0.0200 +8AO N7 H26 SINGLE n 1.013 0.0120 0.872 0.0200 +8AO N54 H27 SINGLE n 1.013 0.0120 0.877 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -180,132 +255,133 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8AO O1 C2 C3 122.371 1.50 -8AO O1 C2 N7 109.961 1.50 -8AO C3 C2 N7 127.668 1.50 -8AO C4 C3 C2 121.623 3.00 -8AO C4 C3 C8 119.591 2.34 -8AO C2 C3 C8 118.787 1.50 -8AO C5 C4 C15 112.967 1.87 -8AO C5 C4 C13 111.002 2.24 -8AO C5 C4 C3 110.054 2.92 -8AO C15 C4 C13 110.263 2.03 -8AO C15 C4 C3 111.501 2.34 -8AO C13 C4 C3 110.115 2.66 -8AO C10 C5 C6 107.543 1.55 -8AO C10 C5 C4 130.562 2.34 -8AO C6 C5 C4 121.895 2.35 -8AO N11 C6 C5 108.889 2.33 -8AO N11 C6 O1 121.641 1.50 -8AO C5 C6 O1 129.470 1.70 -8AO C3 C8 N9 177.512 1.74 -8AO N54 C10 C12 122.865 1.50 -8AO N54 C10 C5 107.798 1.64 -8AO C12 C10 C5 129.337 1.75 -8AO C10 C12 H1 109.478 1.50 -8AO C10 C12 H2 109.478 1.50 -8AO C10 C12 H3 109.478 1.50 -8AO H1 C12 H2 109.368 1.50 -8AO H1 C12 H3 109.368 1.50 -8AO H2 C12 H3 109.368 1.50 -8AO C4 C13 C14 113.198 2.74 -8AO C4 C13 C34 113.198 2.74 -8AO C4 C13 H4 109.342 1.50 -8AO C14 C13 C34 110.284 1.50 -8AO C14 C13 H4 107.250 1.50 -8AO C34 C13 H4 107.250 1.50 -8AO C13 C14 H5 109.595 1.50 -8AO C13 C14 H6 109.595 1.50 -8AO C13 C14 H7 109.595 1.50 -8AO H5 C14 H6 109.356 1.50 -8AO H5 C14 H7 109.356 1.50 -8AO H6 C14 H7 109.356 1.50 -8AO C20 C15 C4 120.466 1.78 -8AO C20 C15 C16 119.067 1.50 -8AO C4 C15 C16 120.466 1.78 -8AO C15 C16 C17 121.968 1.50 -8AO C15 C16 H8 118.762 1.50 -8AO C17 C16 H8 119.270 1.50 -8AO C18 C17 C16 119.031 1.50 -8AO C18 C17 C33 120.482 1.50 -8AO C16 C17 C33 120.488 1.50 -8AO C19 C18 C17 120.844 1.50 -8AO C19 C18 H9 119.312 1.50 -8AO C17 C18 H9 119.844 1.50 -8AO C32 C19 C20 120.296 1.50 -8AO C32 C19 C18 120.896 1.50 -8AO C20 C19 C18 118.808 1.50 -8AO C19 C20 C15 120.281 1.53 -8AO C19 C20 H10 119.858 1.50 -8AO C15 C20 H10 119.861 1.50 -8AO O51 S44 C56 108.589 1.50 -8AO O51 S44 O52 117.895 1.50 -8AO O51 S44 C41 108.436 1.50 -8AO C56 S44 O52 108.589 1.50 -8AO C56 S44 C41 104.082 1.50 -8AO O52 S44 C41 108.436 1.50 -8AO S44 C56 C57 110.297 2.40 -8AO S44 C56 H11 109.602 1.50 -8AO S44 C56 H12 109.602 1.50 -8AO C57 C56 H11 109.643 1.50 -8AO C57 C56 H12 109.643 1.50 -8AO H11 C56 H12 108.141 1.50 -8AO C56 C57 C58 120.687 1.50 -8AO C56 C57 C62 120.687 1.50 -8AO C58 C57 C62 118.626 1.50 -8AO C57 C62 C61 120.413 1.50 -8AO C57 C62 H13 119.793 1.50 -8AO C61 C62 H13 119.794 1.50 -8AO C62 C61 C60 120.277 1.50 -8AO C62 C61 H14 119.816 1.50 -8AO C60 C61 H14 119.907 1.50 -8AO C59 C60 C61 119.999 1.50 -8AO C59 C60 H15 119.998 1.50 -8AO C61 C60 H15 119.998 1.50 -8AO C58 C59 C60 120.277 1.50 -8AO C58 C59 H16 119.816 1.50 -8AO C60 C59 H16 119.907 1.50 -8AO C57 C58 C59 120.413 1.50 -8AO C57 C58 H17 119.793 1.50 -8AO C59 C58 H17 119.794 1.50 -8AO S44 C41 C40 119.476 1.50 -8AO S44 C41 C42 119.476 1.50 -8AO C40 C41 C42 121.048 1.50 -8AO C41 C40 C39 119.197 1.50 -8AO C41 C40 H18 120.597 1.50 -8AO C39 C40 H18 120.206 1.50 -8AO C40 C39 C32 121.385 1.50 -8AO C40 C39 H19 119.253 1.50 -8AO C32 C39 H19 119.362 1.50 -8AO C41 C42 C43 119.197 1.50 -8AO C41 C42 H20 120.597 1.50 -8AO C43 C42 H20 120.206 1.50 -8AO C42 C43 C32 121.385 1.50 -8AO C42 C43 H21 119.253 1.50 -8AO C32 C43 H21 119.362 1.50 -8AO C39 C32 C43 117.787 1.50 -8AO C39 C32 C19 121.107 1.50 -8AO C43 C32 C19 121.107 1.50 -8AO C17 C33 F47 112.813 1.50 -8AO C17 C33 F49 112.813 1.50 -8AO C17 C33 F48 112.813 1.50 -8AO F47 C33 F49 105.974 1.50 -8AO F47 C33 F48 105.974 1.50 -8AO F49 C33 F48 105.974 1.50 -8AO C13 C34 H22 109.595 1.50 -8AO C13 C34 H23 109.595 1.50 -8AO C13 C34 H24 109.595 1.50 -8AO H22 C34 H23 109.356 1.50 -8AO H22 C34 H24 109.356 1.50 -8AO H23 C34 H24 109.356 1.50 -8AO C2 N7 H25 120.064 1.50 -8AO C2 N7 H26 120.064 1.50 -8AO H25 N7 H26 119.872 1.63 -8AO N11 N54 C10 112.104 1.50 -8AO N11 N54 H27 122.711 2.50 -8AO C10 N54 H27 125.186 1.50 -8AO N54 N11 C6 103.666 1.50 -8AO C6 O1 C2 115.727 1.50 +8AO O1 C2 C3 122.885 1.50 +8AO O1 C2 N7 109.594 1.50 +8AO C3 C2 N7 127.521 1.50 +8AO C4 C3 C2 121.987 3.00 +8AO C4 C3 C8 119.001 3.00 +8AO C2 C3 C8 119.012 1.50 +8AO C5 C4 C15 112.017 2.58 +8AO C5 C4 C13 110.911 3.00 +8AO C5 C4 C3 109.066 3.00 +8AO C15 C4 C13 110.218 3.00 +8AO C15 C4 C3 108.926 3.00 +8AO C13 C4 C3 109.982 3.00 +8AO C10 C5 C6 104.574 1.50 +8AO C10 C5 C4 131.581 3.00 +8AO C6 C5 C4 123.845 3.00 +8AO N11 C6 C5 113.240 1.50 +8AO N11 C6 O1 120.069 1.50 +8AO C5 C6 O1 126.691 1.50 +8AO C3 C8 N9 180.000 3.00 +8AO N54 C10 C12 121.486 1.50 +8AO N54 C10 C5 106.701 1.50 +8AO C12 C10 C5 131.813 1.50 +8AO C10 C12 H1 109.472 1.50 +8AO C10 C12 H2 109.472 1.50 +8AO C10 C12 H3 109.472 1.50 +8AO H1 C12 H2 109.401 1.50 +8AO H1 C12 H3 109.401 1.50 +8AO H2 C12 H3 109.401 1.50 +8AO C4 C13 C14 113.226 3.00 +8AO C4 C13 C34 113.226 3.00 +8AO C4 C13 H4 109.325 1.50 +8AO C14 C13 C34 110.590 1.91 +8AO C14 C13 H4 107.442 1.84 +8AO C34 C13 H4 107.442 1.84 +8AO C13 C14 H5 109.562 1.50 +8AO C13 C14 H6 109.562 1.50 +8AO C13 C14 H7 109.562 1.50 +8AO H5 C14 H6 109.348 1.81 +8AO H5 C14 H7 109.348 1.81 +8AO H6 C14 H7 109.348 1.81 +8AO C20 C15 C4 120.505 3.00 +8AO C20 C15 C16 118.989 1.50 +8AO C4 C15 C16 120.505 3.00 +8AO C15 C16 C17 121.951 1.50 +8AO C15 C16 H8 118.749 1.50 +8AO C17 C16 H8 119.300 1.50 +8AO C18 C17 C16 119.002 1.50 +8AO C18 C17 C33 120.126 1.50 +8AO C16 C17 C33 120.872 1.50 +8AO C19 C18 C17 120.874 1.50 +8AO C19 C18 H9 119.307 1.50 +8AO C17 C18 H9 119.819 1.50 +8AO C32 C19 C20 120.376 1.50 +8AO C32 C19 C18 120.844 1.50 +8AO C20 C19 C18 118.780 1.50 +8AO C19 C20 C15 120.404 3.00 +8AO C19 C20 H10 119.861 1.50 +8AO C15 C20 H10 119.735 1.50 +8AO O51 S44 C56 108.221 1.55 +8AO O51 S44 O52 118.385 1.50 +8AO O51 S44 C41 108.603 1.50 +8AO C56 S44 O52 108.221 1.55 +8AO C56 S44 C41 103.895 1.50 +8AO O52 S44 C41 108.603 1.50 +8AO S44 C56 C57 112.180 3.00 +8AO S44 C56 H11 108.987 1.50 +8AO S44 C56 H12 108.987 1.50 +8AO C57 C56 H11 109.057 1.50 +8AO C57 C56 H12 109.057 1.50 +8AO H11 C56 H12 108.269 1.50 +8AO C56 C57 C58 120.689 1.50 +8AO C56 C57 C62 120.689 1.50 +8AO C58 C57 C62 118.622 1.50 +8AO C57 C62 C61 120.412 1.50 +8AO C57 C62 H13 119.772 1.50 +8AO C61 C62 H13 119.816 1.50 +8AO C62 C61 C60 120.287 1.50 +8AO C62 C61 H14 119.801 1.50 +8AO C60 C61 H14 119.912 1.50 +8AO C59 C60 C61 119.979 1.50 +8AO C59 C60 H15 120.010 1.50 +8AO C61 C60 H15 120.010 1.50 +8AO C58 C59 C60 120.287 1.50 +8AO C58 C59 H16 119.801 1.50 +8AO C60 C59 H16 119.912 1.50 +8AO C57 C58 C59 120.412 1.50 +8AO C57 C58 H17 119.772 1.50 +8AO C59 C58 H17 119.816 1.50 +8AO S44 C41 C40 119.497 1.50 +8AO S44 C41 C42 119.497 1.50 +8AO C40 C41 C42 121.007 1.50 +8AO C41 C40 C39 119.280 1.50 +8AO C41 C40 H18 120.513 1.50 +8AO C39 C40 H18 120.207 1.50 +8AO C40 C39 C32 121.329 1.50 +8AO C40 C39 H19 119.258 1.50 +8AO C32 C39 H19 119.413 1.50 +8AO C41 C42 C43 119.280 1.50 +8AO C41 C42 H20 120.513 1.50 +8AO C43 C42 H20 120.207 1.50 +8AO C42 C43 C32 121.329 1.50 +8AO C42 C43 H21 119.258 1.50 +8AO C32 C43 H21 119.413 1.50 +8AO C39 C32 C43 117.776 1.50 +8AO C39 C32 C19 121.112 1.50 +8AO C43 C32 C19 121.112 1.50 +8AO C17 C33 F47 112.985 1.80 +8AO C17 C33 F49 112.985 1.80 +8AO C17 C33 F48 112.985 1.80 +8AO F47 C33 F49 105.767 3.00 +8AO F47 C33 F48 105.767 3.00 +8AO F49 C33 F48 105.767 3.00 +8AO C13 C34 H22 109.562 1.50 +8AO C13 C34 H23 109.562 1.50 +8AO C13 C34 H24 109.562 1.50 +8AO H22 C34 H23 109.348 1.81 +8AO H22 C34 H24 109.348 1.81 +8AO H23 C34 H24 109.348 1.81 +8AO C2 N7 H25 120.116 1.96 +8AO C2 N7 H26 120.116 1.96 +8AO H25 N7 H26 119.768 3.00 +8AO N11 N54 C10 113.577 1.50 +8AO N11 N54 H27 121.398 3.00 +8AO C10 N54 H27 125.025 3.00 +8AO N54 N11 C6 101.909 1.50 +8AO C6 O1 C2 115.413 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -316,46 +392,46 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8AO sp2_sp2_12 N7 C2 C3 C8 0.000 5.0 2 -8AO sp2_sp2_15 O1 C2 N7 H25 0.000 5.0 2 -8AO sp2_sp2_2 N7 C2 O1 C6 180.000 5.0 2 -8AO const_85 C20 C15 C16 C17 0.000 10.0 2 -8AO const_15 C4 C15 C20 C19 180.000 10.0 2 -8AO const_30 C15 C16 C17 C33 180.000 10.0 2 -8AO const_27 C33 C17 C18 C19 180.000 10.0 2 -8AO sp2_sp3_37 C18 C17 C33 F47 150.000 10.0 6 -8AO const_22 C17 C18 C19 C32 180.000 10.0 2 -8AO const_19 C32 C19 C20 C15 180.000 10.0 2 -8AO sp2_sp2_5 C20 C19 C32 C39 180.000 5.0 2 -8AO sp3_sp3_1 C57 C56 S44 O51 180.000 10.0 3 -8AO sp2_sp3_20 C40 C41 S44 O51 -90.000 10.0 6 -8AO sp2_sp3_14 C58 C57 C56 S44 -90.000 10.0 6 -8AO sp2_sp3_12 C8 C3 C4 C13 60.000 10.0 6 -8AO other_tor_1 N9 C8 C3 C4 90.000 10.0 1 -8AO const_79 C56 C57 C62 C61 180.000 10.0 2 -8AO const_59 C56 C57 C58 C59 180.000 10.0 2 -8AO const_73 C60 C61 C62 C57 0.000 10.0 2 -8AO const_69 C59 C60 C61 C62 0.000 10.0 2 -8AO const_65 C58 C59 C60 C61 0.000 10.0 2 -8AO const_61 C57 C58 C59 C60 0.000 10.0 2 -8AO const_38 C39 C40 C41 S44 180.000 10.0 2 -8AO const_83 S44 C41 C42 C43 180.000 10.0 2 -8AO const_41 C32 C39 C40 C41 0.000 10.0 2 -8AO const_45 C43 C32 C39 C40 0.000 10.0 2 -8AO const_53 C41 C42 C43 C32 0.000 10.0 2 -8AO sp2_sp3_32 C20 C15 C4 C13 -90.000 10.0 6 -8AO sp2_sp3_6 C10 C5 C4 C13 60.000 10.0 6 -8AO sp3_sp3_13 C14 C13 C4 C5 60.000 10.0 3 -8AO const_49 C39 C32 C43 C42 0.000 10.0 2 -8AO const_sp2_sp2_9 C6 N11 N54 C10 0.000 5.0 2 -8AO const_33 C10 C5 C6 N11 0.000 10.0 2 -8AO const_sp2_sp2_3 C12 C10 C5 C6 180.000 5.0 2 -8AO const_11 C5 C6 N11 N54 0.000 10.0 2 -8AO sp2_sp2_4 N11 C6 O1 C2 180.000 5.0 2 -8AO const_sp2_sp2_7 C12 C10 N54 N11 180.000 5.0 2 -8AO sp2_sp3_25 N54 C10 C12 H1 150.000 10.0 6 -8AO sp3_sp3_28 C14 C13 C34 H22 180.000 10.0 3 -8AO sp3_sp3_22 C34 C13 C14 H5 60.000 10.0 3 +8AO sp2_sp2_1 N7 C2 C3 C8 0.000 5.0 1 +8AO sp2_sp2_2 O1 C2 N7 H25 0.000 5.0 2 +8AO sp2_sp2_3 N7 C2 O1 C6 180.000 5.0 1 +8AO const_0 C20 C15 C16 C17 0.000 0.0 1 +8AO const_1 C4 C15 C20 C19 180.000 0.0 1 +8AO const_2 C15 C16 C17 C33 180.000 0.0 1 +8AO const_3 C33 C17 C18 C19 180.000 0.0 1 +8AO sp2_sp3_1 C18 C17 C33 F47 150.000 20.0 6 +8AO const_4 C17 C18 C19 C32 180.000 0.0 1 +8AO const_5 C32 C19 C20 C15 180.000 0.0 1 +8AO sp2_sp2_4 C20 C19 C32 C39 180.000 5.0 2 +8AO sp3_sp3_1 C57 C56 S44 O51 180.000 10.0 3 +8AO sp2_sp3_2 C40 C41 S44 O51 -90.000 20.0 6 +8AO sp2_sp3_3 C58 C57 C56 S44 -90.000 20.0 6 +8AO sp2_sp3_4 C8 C3 C4 C13 60.000 20.0 6 +8AO const_6 C56 C57 C62 C61 180.000 0.0 1 +8AO const_7 C56 C57 C58 C59 180.000 0.0 1 +8AO const_8 C60 C61 C62 C57 0.000 0.0 1 +8AO const_9 C59 C60 C61 C62 0.000 0.0 1 +8AO const_10 C58 C59 C60 C61 0.000 0.0 1 +8AO const_11 C57 C58 C59 C60 0.000 0.0 1 +8AO const_12 C39 C40 C41 S44 180.000 0.0 1 +8AO const_13 S44 C41 C42 C43 180.000 0.0 1 +8AO const_14 C32 C39 C40 C41 0.000 0.0 1 +8AO const_15 C43 C32 C39 C40 0.000 0.0 1 +8AO const_16 C41 C42 C43 C32 0.000 0.0 1 +8AO sp2_sp3_5 C20 C15 C4 C13 -90.000 20.0 6 +8AO sp2_sp3_6 C10 C5 C4 C13 60.000 20.0 6 +8AO sp3_sp3_2 C14 C13 C4 C5 60.000 10.0 3 +8AO const_17 C39 C32 C43 C42 0.000 0.0 1 +8AO const_18 C6 N11 N54 C10 0.000 0.0 1 +8AO const_19 C10 C5 C6 N11 0.000 0.0 1 +8AO const_20 C12 C10 C5 C6 180.000 0.0 1 +8AO const_21 C5 C6 N11 N54 0.000 0.0 1 +8AO sp2_sp2_5 N11 C6 O1 C2 180.000 5.0 1 +8AO const_22 C12 C10 N54 N11 180.000 0.0 1 +8AO sp2_sp3_7 N54 C10 C12 H1 150.000 20.0 6 +8AO sp3_sp3_3 C14 C13 C34 H22 180.000 10.0 3 +8AO sp3_sp3_4 C34 C13 C14 H5 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -364,90 +440,128 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8AO chir_1 C4 C5 C3 C15 positive -8AO chir_2 C13 C4 C14 C34 both -8AO chir_3 S44 O51 O52 C41 both -8AO chir_4 C33 F47 F49 F48 both +8AO chir_1 C4 C5 C3 C15 positive +8AO chir_2 C13 C4 C14 C34 both +8AO chir_3 S44 O51 O52 C41 both +8AO chir_4 C33 F47 F49 F48 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8AO plan-1 C15 0.020 -8AO plan-1 C16 0.020 -8AO plan-1 C17 0.020 -8AO plan-1 C18 0.020 -8AO plan-1 C19 0.020 -8AO plan-1 C20 0.020 -8AO plan-1 C32 0.020 -8AO plan-1 C33 0.020 -8AO plan-1 C4 0.020 -8AO plan-1 H10 0.020 -8AO plan-1 H8 0.020 -8AO plan-1 H9 0.020 -8AO plan-2 C56 0.020 -8AO plan-2 C57 0.020 -8AO plan-2 C58 0.020 -8AO plan-2 C59 0.020 -8AO plan-2 C60 0.020 -8AO plan-2 C61 0.020 -8AO plan-2 C62 0.020 -8AO plan-2 H13 0.020 -8AO plan-2 H14 0.020 -8AO plan-2 H15 0.020 -8AO plan-2 H16 0.020 -8AO plan-2 H17 0.020 -8AO plan-3 C19 0.020 -8AO plan-3 C32 0.020 -8AO plan-3 C39 0.020 -8AO plan-3 C40 0.020 -8AO plan-3 C41 0.020 -8AO plan-3 C42 0.020 -8AO plan-3 C43 0.020 -8AO plan-3 H18 0.020 -8AO plan-3 H19 0.020 -8AO plan-3 H20 0.020 -8AO plan-3 H21 0.020 -8AO plan-3 S44 0.020 -8AO plan-4 C10 0.020 -8AO plan-4 C12 0.020 -8AO plan-4 C4 0.020 -8AO plan-4 C5 0.020 -8AO plan-4 C6 0.020 -8AO plan-4 H27 0.020 -8AO plan-4 N11 0.020 -8AO plan-4 N54 0.020 -8AO plan-4 O1 0.020 -8AO plan-5 C2 0.020 -8AO plan-5 C3 0.020 -8AO plan-5 N7 0.020 -8AO plan-5 O1 0.020 -8AO plan-6 C2 0.020 -8AO plan-6 C3 0.020 -8AO plan-6 C4 0.020 -8AO plan-6 C8 0.020 -8AO plan-7 C2 0.020 -8AO plan-7 H25 0.020 -8AO plan-7 H26 0.020 -8AO plan-7 N7 0.020 +8AO plan-1 C15 0.020 +8AO plan-1 C16 0.020 +8AO plan-1 C17 0.020 +8AO plan-1 C18 0.020 +8AO plan-1 C19 0.020 +8AO plan-1 C20 0.020 +8AO plan-1 C32 0.020 +8AO plan-1 C33 0.020 +8AO plan-1 C4 0.020 +8AO plan-1 H10 0.020 +8AO plan-1 H8 0.020 +8AO plan-1 H9 0.020 +8AO plan-2 C56 0.020 +8AO plan-2 C57 0.020 +8AO plan-2 C58 0.020 +8AO plan-2 C59 0.020 +8AO plan-2 C60 0.020 +8AO plan-2 C61 0.020 +8AO plan-2 C62 0.020 +8AO plan-2 H13 0.020 +8AO plan-2 H14 0.020 +8AO plan-2 H15 0.020 +8AO plan-2 H16 0.020 +8AO plan-2 H17 0.020 +8AO plan-3 C19 0.020 +8AO plan-3 C32 0.020 +8AO plan-3 C39 0.020 +8AO plan-3 C40 0.020 +8AO plan-3 C41 0.020 +8AO plan-3 C42 0.020 +8AO plan-3 C43 0.020 +8AO plan-3 H18 0.020 +8AO plan-3 H19 0.020 +8AO plan-3 H20 0.020 +8AO plan-3 H21 0.020 +8AO plan-3 S44 0.020 +8AO plan-4 C10 0.020 +8AO plan-4 C12 0.020 +8AO plan-4 C4 0.020 +8AO plan-4 C5 0.020 +8AO plan-4 C6 0.020 +8AO plan-4 H27 0.020 +8AO plan-4 N11 0.020 +8AO plan-4 N54 0.020 +8AO plan-4 O1 0.020 +8AO plan-5 C2 0.020 +8AO plan-5 C3 0.020 +8AO plan-5 N7 0.020 +8AO plan-5 O1 0.020 +8AO plan-6 C2 0.020 +8AO plan-6 C3 0.020 +8AO plan-6 C4 0.020 +8AO plan-6 C8 0.020 +8AO plan-7 C2 0.020 +8AO plan-7 H25 0.020 +8AO plan-7 H26 0.020 +8AO plan-7 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8AO ring-1 C2 NO +8AO ring-1 C3 NO +8AO ring-1 C4 NO +8AO ring-1 C5 NO +8AO ring-1 C6 NO +8AO ring-1 O1 NO +8AO ring-2 C15 YES +8AO ring-2 C16 YES +8AO ring-2 C17 YES +8AO ring-2 C18 YES +8AO ring-2 C19 YES +8AO ring-2 C20 YES +8AO ring-3 C57 YES +8AO ring-3 C62 YES +8AO ring-3 C61 YES +8AO ring-3 C60 YES +8AO ring-3 C59 YES +8AO ring-3 C58 YES +8AO ring-4 C41 YES +8AO ring-4 C40 YES +8AO ring-4 C39 YES +8AO ring-4 C42 YES +8AO ring-4 C43 YES +8AO ring-4 C32 YES +8AO ring-5 C5 YES +8AO ring-5 C6 YES +8AO ring-5 C10 YES +8AO ring-5 N54 YES +8AO ring-5 N11 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8AO InChI InChI 1.03 InChI=1S/C31H27F3N4O3S/c1-18(2)30(26(16-35)28(36)41-29-27(30)19(3)37-38-29)23-13-22(14-24(15-23)31(32,33)34)21-9-11-25(12-10-21)42(39,40)17-20-7-5-4-6-8-20/h4-15,18H,17,36H2,1-3H3,(H,37,38)/t30-/m0/s1 -8AO InChIKey InChI 1.03 PGTUNNBRJSLXTJ-PMERELPUSA-N -8AO SMILES_CANONICAL CACTVS 3.385 CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccc(cc3)[S](=O)(=O)Cc4ccccc4)C(=C(N)Oc5n[nH]c(C)c15)C#N -8AO SMILES CACTVS 3.385 CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3ccc(cc3)[S](=O)(=O)Cc4ccccc4)C(=C(N)Oc5n[nH]c(C)c15)C#N -8AO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)C(F)(F)F)c4ccc(cc4)S(=O)(=O)Cc5ccccc5)C(C)C)C#N)N -8AO SMILES "OpenEye OEToolkits" 2.0.6 Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)C(F)(F)F)c4ccc(cc4)S(=O)(=O)Cc5ccccc5)C(C)C)C#N)N +8AO InChI InChI 1.03 "InChI=1S/C31H27F3N4O3S/c1-18(2)30(26(16-35)28(36)41-29-27(30)19(3)37-38-29)23-13-22(14-24(15-23)31(32,33)34)21-9-11-25(12-10-21)42(39,40)17-20-7-5-4-6-8-20/h4-15,18H,17,36H2,1-3H3,(H,37,38)/t30-/m0/s1" +8AO InChIKey InChI 1.03 PGTUNNBRJSLXTJ-PMERELPUSA-N +8AO SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccc(cc3)[S](=O)(=O)Cc4ccccc4)C(=C(N)Oc5n[nH]c(C)c15)C#N" +8AO SMILES CACTVS 3.385 "CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3ccc(cc3)[S](=O)(=O)Cc4ccccc4)C(=C(N)Oc5n[nH]c(C)c15)C#N" +8AO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)C(F)(F)F)c4ccc(cc4)S(=O)(=O)Cc5ccccc5)C(C)C)C#N)N" +8AO SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)C(F)(F)F)c4ccc(cc4)S(=O)(=O)Cc5ccccc5)C(C)C)C#N)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8AO acedrg 243 "dictionary generator" -8AO acedrg_database 11 "data source" -8AO rdkit 2017.03.2 "Chemoinformatics tool" -8AO refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8AO acedrg 326 "dictionary generator" +8AO acedrg_database 12 "data source" +8AO rdkit 2023.03.3 "Chemoinformatics tool" +8AO servalcat 0.4.120 'optimization tool' diff --git a/8/8AU.cif b/8/8AU.cif index d77869770..7c9045c8b 100644 --- a/8/8AU.cif +++ b/8/8AU.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,138 +7,198 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8AU 8AU "(4~{S})-6-azanyl-4-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile" NON-POLYMER 53 33 . -# +8AU 8AU "(4~{S})-6-azanyl-4-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile" NON-POLYMER 53 33 . + data_comp_8AU -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8AU C4 C CT 0 30.135 43.631 20.886 -8AU C6 C CR56 0 29.493 42.126 22.794 -8AU C8 C CSP 0 31.136 42.240 19.004 -8AU C15 C CH3 0 28.303 45.471 20.563 -8AU C17 C CR16 0 31.558 45.579 19.892 -8AU C22 C CR6 0 34.826 44.608 22.452 -8AU C2 C CR6 0 30.203 41.047 20.880 -8AU C3 C CR6 0 30.495 42.270 20.265 -8AU N9 N NSP 0 31.611 42.212 17.958 -8AU C14 C CH1 0 28.900 44.154 20.065 -8AU C18 C CR6 0 32.719 46.345 19.825 -8AU CL3 CL CL 0 33.494 45.823 24.498 -8AU C25 C CR6 0 34.830 44.961 23.803 -8AU C26 C CR16 0 35.901 44.637 24.642 -8AU C27 C CR16 0 36.980 43.953 24.125 -8AU C28 C CR16 0 37.002 43.590 22.793 -8AU C29 C CR16 0 35.936 43.914 21.967 -8AU C20 C CR6 0 33.684 44.951 21.558 -8AU C19 C CR16 0 33.783 46.016 20.660 -8AU C23 C CT 0 32.827 47.486 18.858 -8AU F32 F F 0 31.670 48.112 18.656 -8AU F31 F F 0 33.245 47.101 17.657 -8AU F30 F F 0 33.676 48.432 19.251 -8AU C21 C CR16 0 32.505 44.207 21.607 -8AU C16 C CR6 0 31.415 44.519 20.790 -8AU C24 C CH3 0 27.749 43.157 19.897 -8AU N7 N NH2 0 30.473 39.818 20.428 -8AU C5 C CR56 0 29.731 43.420 22.323 -8AU C10 C CR5 0 29.560 44.251 23.410 -8AU C13 C CH3 0 29.677 45.728 23.545 -8AU N11 N NR5 0 29.215 43.451 24.436 -8AU N12 N NRD5 0 29.172 42.138 24.071 -8AU O1 O O2 0 29.558 40.961 22.080 -8AU H1 H H 0 29.009 46.092 20.804 -8AU H2 H H 0 27.746 45.302 21.342 -8AU H3 H H 0 27.758 45.866 19.860 -8AU H4 H H 0 30.837 45.801 19.325 -8AU H5 H H 0 29.204 44.335 19.145 -8AU H6 H H 0 35.885 44.884 25.547 -8AU H7 H H 0 37.702 43.732 24.683 -8AU H8 H H 0 37.742 43.122 22.444 -8AU H9 H H 0 35.959 43.663 21.059 -8AU H10 H H 0 34.584 46.516 20.630 -8AU H11 H H 0 32.447 43.488 22.213 -8AU H12 H H 0 27.621 42.647 20.714 -8AU H13 H H 0 27.948 42.547 19.166 -8AU H14 H H 0 26.927 43.636 19.691 -8AU H15 H H 0 30.929 39.265 20.917 -8AU H16 H H 0 30.192 39.571 19.644 -8AU H17 H H 0 28.836 46.143 23.308 -8AU H18 H H 0 30.374 46.055 22.959 -8AU H19 H H 0 29.898 45.951 24.461 -8AU H20 H H 0 29.033 43.728 25.269 +8AU C4 C1 C CT 0 30.059 43.733 20.891 +8AU C6 C2 C CR56 0 29.510 42.228 22.844 +8AU C8 C3 C CSP 0 31.008 42.319 18.968 +8AU C15 C4 C CH3 0 28.276 45.686 20.465 +8AU C17 C5 C CR16 0 31.666 45.472 19.739 +8AU C22 C6 C CR6 0 34.772 44.492 22.520 +8AU C2 C7 C CR6 0 30.088 41.162 20.849 +8AU C3 C8 C CR6 0 30.398 42.352 20.251 +8AU N9 N1 N NSP 0 31.500 42.292 17.936 +8AU C14 C9 C CH1 0 28.757 44.253 20.122 +8AU C18 C10 C CR6 0 32.884 46.136 19.643 +8AU CL3 CL1 CL CL 0 33.090 44.764 24.670 +8AU C25 C11 C CR6 0 34.618 44.448 23.909 +8AU C26 C12 C CR16 0 35.666 44.116 24.756 +8AU C27 C13 C CR16 0 36.905 43.858 24.233 +8AU C28 C14 C CR16 0 37.108 43.927 22.880 +8AU C29 C15 C CR16 0 36.066 44.278 22.040 +8AU C20 C16 C CR6 0 33.678 44.894 21.573 +8AU C19 C17 C CR16 0 33.900 45.798 20.529 +8AU C23 C18 C CT 0 33.122 47.160 18.573 +8AU F32 F1 F F 0 32.039 47.833 18.219 +8AU F31 F2 F F 0 33.595 46.632 17.458 +8AU F30 F3 F F 0 33.981 48.110 18.912 +8AU C21 C19 C CR16 0 32.453 44.220 21.598 +8AU C16 C20 C CR6 0 31.398 44.523 20.731 +8AU C24 C21 C CH3 0 27.497 43.339 20.118 +8AU N7 N2 N NH2 0 30.198 39.926 20.342 +8AU C5 C22 C CR56 0 29.726 43.523 22.355 +8AU C10 C23 C CR5 0 29.579 44.319 23.478 +8AU C13 C24 C CH3 0 29.671 45.786 23.698 +8AU N11 N3 N NH1 0 29.296 43.487 24.498 +8AU N12 N4 N N20 0 29.255 42.176 24.139 +8AU O1 O1 O O 0 29.590 41.068 22.124 +8AU H1 H1 H H 0 29.042 46.270 20.583 +8AU H2 H2 H H 0 27.755 45.677 21.286 +8AU H3 H3 H H 0 27.726 46.030 19.739 +8AU H4 H4 H H 0 30.990 45.689 19.125 +8AU H5 H5 H H 0 28.999 44.313 19.162 +8AU H6 H6 H H 0 35.526 44.069 25.682 +8AU H7 H7 H H 0 37.617 43.633 24.805 +8AU H8 H8 H H 0 37.961 43.749 22.520 +8AU H9 H9 H H 0 36.219 44.298 21.114 +8AU H10 H10 H H 0 34.725 46.252 20.484 +8AU H11 H11 H H 0 32.314 43.570 22.276 +8AU H12 H12 H H 0 26.810 43.722 19.544 +8AU H13 H13 H H 0 27.149 43.250 21.022 +8AU H14 H14 H H 0 27.725 42.459 19.777 +8AU H15 H15 H H 0 29.975 39.228 20.819 +8AU H16 H16 H H 0 30.485 39.798 19.530 +8AU H17 H17 H H 0 28.782 46.159 23.765 +8AU H18 H18 H H 0 30.136 46.195 22.956 +8AU H19 H19 H H 0 30.156 45.960 24.517 +8AU H20 H20 H H 0 29.148 43.738 25.325 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8AU C4 C[6](C[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]C)(CCCH){1|C<4>,1|N<2>,1|O<2>,2|C<3>,2|H<1>,2|N<3>} +8AU C6 C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(O[6]C[6]){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +8AU C8 C(C[6]C[6]2)(N) +8AU C15 C(CC[6]CH)(H)3 +8AU C17 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]C)(H){1|C<4>,2|H<1>,3|C<3>} +8AU C22 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]2)(C[6a]C[6a]H){3|C<3>,4|H<1>} +8AU C2 C[6](O[6]C[5a,6])(C[6]C[6]C)(NHH){1|C<4>,1|N<2>,2|C<3>} +8AU C3 C[6](C[6]C[5a,6]C[6a]C)(C[6]O[6]N)(CN){4|C<3>} +8AU N9 N(CC[6]) +8AU C14 C(C[6]C[5a,6]C[6a]C[6])(CH3)2(H) +8AU C18 C[6a](C[6a]C[6a]H)2(CF3){1|C<4>,2|C<3>} +8AU CL3 Cl(C[6a]C[6a]2) +8AU C25 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(Cl){2|H<1>,3|C<3>} +8AU C26 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +8AU C27 C[6a](C[6a]C[6a]H)2(H){1|Cl<1>,1|C<3>,1|H<1>} +8AU C28 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +8AU C29 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|Cl<1>,1|H<1>,3|C<3>} +8AU C20 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|Cl<1>,1|H<1>,2|C<4>,3|C<3>} +8AU C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +8AU C23 C(C[6a]C[6a]2)(F)3 +8AU F32 F(CC[6a]FF) +8AU F31 F(CC[6a]FF) +8AU F30 F(CC[6a]FF) +8AU C21 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]2)(H){1|C<4>,2|H<1>,5|C<3>} +8AU C16 C[6a](C[6]C[5a,6]C[6]C)(C[6a]C[6a]H)2{1|C<2>,1|C<4>,5|C<3>} +8AU C24 C(CC[6]CH)(H)3 +8AU N7 N(C[6]C[6]O[6])(H)2 +8AU C5 C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]C)(C[5a]N[5a]C){1|C<2>,1|H<1>,3|C<3>} +8AU C10 C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3){1|C<4>,1|O<2>,2|C<3>} +8AU C13 C(C[5a]C[5a,6]N[5a])(H)3 +8AU N11 N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<4>,1|O<2>} +8AU N12 N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H){1|C<3>,2|C<4>} +8AU O1 O[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]N){1|C<2>,1|C<3>,1|C<4>,1|N<3>} +8AU H1 H(CCHH) +8AU H2 H(CCHH) +8AU H3 H(CCHH) +8AU H4 H(C[6a]C[6a]2) +8AU H5 H(CC[6]CC) +8AU H6 H(C[6a]C[6a]2) +8AU H7 H(C[6a]C[6a]2) +8AU H8 H(C[6a]C[6a]2) +8AU H9 H(C[6a]C[6a]2) +8AU H10 H(C[6a]C[6a]2) +8AU H11 H(C[6a]C[6a]2) +8AU H12 H(CCHH) +8AU H13 H(CCHH) +8AU H14 H(CCHH) +8AU H15 H(NC[6]H) +8AU H16 H(NC[6]H) +8AU H17 H(CC[5a]HH) +8AU H18 H(CC[5a]HH) +8AU H19 H(CC[5a]HH) +8AU H20 H(N[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8AU C23 F31 SINGLE n 1.329 0.0183 1.329 0.0183 -8AU C8 N9 TRIPLE n 1.149 0.0200 1.149 0.0200 -8AU C23 F30 SINGLE n 1.329 0.0183 1.329 0.0183 -8AU C23 F32 SINGLE n 1.329 0.0183 1.329 0.0183 -8AU C18 C23 SINGLE n 1.495 0.0100 1.495 0.0100 -8AU C8 C3 SINGLE n 1.413 0.0100 1.413 0.0100 -8AU C17 C18 DOUBLE y 1.386 0.0100 1.386 0.0100 -8AU C18 C19 SINGLE y 1.388 0.0100 1.388 0.0100 -8AU C17 C16 SINGLE y 1.387 0.0100 1.387 0.0100 -8AU C2 N7 SINGLE n 1.337 0.0100 1.337 0.0100 -8AU C2 C3 DOUBLE n 1.373 0.0200 1.373 0.0200 -8AU C4 C3 SINGLE n 1.510 0.0182 1.510 0.0182 -8AU C14 C24 SINGLE n 1.522 0.0129 1.522 0.0129 -8AU C15 C14 SINGLE n 1.522 0.0129 1.522 0.0129 -8AU C4 C14 SINGLE n 1.540 0.0145 1.540 0.0145 -8AU C2 O1 SINGLE n 1.362 0.0100 1.362 0.0100 -8AU C20 C19 DOUBLE y 1.395 0.0100 1.395 0.0100 -8AU C4 C16 SINGLE n 1.547 0.0100 1.547 0.0100 -8AU C21 C16 DOUBLE y 1.389 0.0100 1.389 0.0100 -8AU C4 C5 SINGLE n 1.500 0.0100 1.500 0.0100 -8AU C6 O1 SINGLE n 1.368 0.0100 1.368 0.0100 -8AU C20 C21 SINGLE y 1.392 0.0100 1.392 0.0100 -8AU C22 C20 SINGLE n 1.490 0.0100 1.490 0.0100 -8AU C6 C5 SINGLE y 1.396 0.0200 1.396 0.0200 -8AU C5 C10 DOUBLE y 1.381 0.0187 1.381 0.0187 -8AU C22 C29 SINGLE y 1.392 0.0100 1.392 0.0100 -8AU C28 C29 DOUBLE y 1.384 0.0100 1.384 0.0100 -8AU C6 N12 DOUBLE y 1.314 0.0100 1.314 0.0100 -8AU C22 C25 DOUBLE y 1.391 0.0100 1.391 0.0100 -8AU C10 C13 SINGLE n 1.487 0.0100 1.487 0.0100 -8AU C10 N11 SINGLE y 1.348 0.0100 1.348 0.0100 -8AU C27 C28 SINGLE y 1.376 0.0124 1.376 0.0124 -8AU N11 N12 SINGLE y 1.361 0.0100 1.361 0.0100 -8AU CL3 C25 SINGLE n 1.734 0.0169 1.734 0.0169 -8AU C25 C26 SINGLE y 1.389 0.0153 1.389 0.0153 -8AU C26 C27 DOUBLE y 1.372 0.0132 1.372 0.0132 -8AU C15 H1 SINGLE n 1.089 0.0100 0.973 0.0146 -8AU C15 H2 SINGLE n 1.089 0.0100 0.973 0.0146 -8AU C15 H3 SINGLE n 1.089 0.0100 0.973 0.0146 -8AU C17 H4 SINGLE n 1.082 0.0130 0.946 0.0100 -8AU C14 H5 SINGLE n 1.089 0.0100 0.988 0.0188 -8AU C26 H6 SINGLE n 1.082 0.0130 0.938 0.0140 -8AU C27 H7 SINGLE n 1.082 0.0130 0.939 0.0165 -8AU C28 H8 SINGLE n 1.082 0.0130 0.943 0.0180 -8AU C29 H9 SINGLE n 1.082 0.0130 0.942 0.0100 -8AU C19 H10 SINGLE n 1.082 0.0130 0.944 0.0200 -8AU C21 H11 SINGLE n 1.082 0.0130 0.942 0.0177 -8AU C24 H12 SINGLE n 1.089 0.0100 0.973 0.0146 -8AU C24 H13 SINGLE n 1.089 0.0100 0.973 0.0146 -8AU C24 H14 SINGLE n 1.089 0.0100 0.973 0.0146 -8AU N7 H15 SINGLE n 1.016 0.0100 0.868 0.0193 -8AU N7 H16 SINGLE n 1.016 0.0100 0.868 0.0193 -8AU C13 H17 SINGLE n 1.089 0.0100 0.968 0.0120 -8AU C13 H18 SINGLE n 1.089 0.0100 0.968 0.0120 -8AU C13 H19 SINGLE n 1.089 0.0100 0.968 0.0120 -8AU N11 H20 SINGLE n 1.016 0.0100 0.896 0.0200 +8AU C23 F31 SINGLE n 1.323 0.0200 1.323 0.0200 +8AU C8 N9 TRIPLE n 1.144 0.0144 1.144 0.0144 +8AU C23 F30 SINGLE n 1.323 0.0200 1.323 0.0200 +8AU C23 F32 SINGLE n 1.323 0.0200 1.323 0.0200 +8AU C18 C23 SINGLE n 1.495 0.0100 1.495 0.0100 +8AU C8 C3 SINGLE n 1.416 0.0100 1.416 0.0100 +8AU C17 C18 DOUBLE y 1.390 0.0100 1.390 0.0100 +8AU C18 C19 SINGLE y 1.390 0.0100 1.390 0.0100 +8AU C17 C16 SINGLE y 1.390 0.0100 1.390 0.0100 +8AU C2 N7 SINGLE n 1.336 0.0100 1.336 0.0100 +8AU C2 C3 DOUBLE n 1.358 0.0100 1.358 0.0100 +8AU C4 C3 SINGLE n 1.522 0.0165 1.522 0.0165 +8AU C14 C24 SINGLE n 1.526 0.0167 1.526 0.0167 +8AU C15 C14 SINGLE n 1.526 0.0167 1.526 0.0167 +8AU C4 C14 SINGLE n 1.542 0.0152 1.542 0.0152 +8AU C2 O1 SINGLE n 1.368 0.0100 1.368 0.0100 +8AU C20 C19 DOUBLE y 1.396 0.0100 1.396 0.0100 +8AU C4 C16 SINGLE n 1.543 0.0100 1.543 0.0100 +8AU C21 C16 DOUBLE y 1.391 0.0100 1.391 0.0100 +8AU C4 C5 SINGLE n 1.505 0.0100 1.505 0.0100 +8AU C6 O1 SINGLE n 1.367 0.0100 1.367 0.0100 +8AU C20 C21 SINGLE y 1.396 0.0100 1.396 0.0100 +8AU C22 C20 SINGLE n 1.491 0.0100 1.491 0.0100 +8AU C6 C5 SINGLE y 1.395 0.0200 1.395 0.0200 +8AU C5 C10 DOUBLE y 1.379 0.0100 1.379 0.0100 +8AU C22 C29 SINGLE y 1.392 0.0100 1.392 0.0100 +8AU C28 C29 DOUBLE y 1.384 0.0105 1.384 0.0105 +8AU C6 N12 DOUBLE y 1.320 0.0100 1.320 0.0100 +8AU C22 C25 DOUBLE y 1.390 0.0100 1.390 0.0100 +8AU C10 C13 SINGLE n 1.486 0.0100 1.486 0.0100 +8AU C10 N11 SINGLE y 1.348 0.0100 1.348 0.0100 +8AU C27 C28 SINGLE y 1.376 0.0151 1.376 0.0151 +8AU N11 N12 SINGLE y 1.361 0.0100 1.361 0.0100 +8AU CL3 C25 SINGLE n 1.731 0.0172 1.731 0.0172 +8AU C25 C26 SINGLE y 1.387 0.0100 1.387 0.0100 +8AU C26 C27 DOUBLE y 1.372 0.0135 1.372 0.0135 +8AU C15 H1 SINGLE n 1.092 0.0100 0.972 0.0156 +8AU C15 H2 SINGLE n 1.092 0.0100 0.972 0.0156 +8AU C15 H3 SINGLE n 1.092 0.0100 0.972 0.0156 +8AU C17 H4 SINGLE n 1.085 0.0150 0.941 0.0130 +8AU C14 H5 SINGLE n 1.092 0.0100 0.992 0.0178 +8AU C26 H6 SINGLE n 1.085 0.0150 0.938 0.0164 +8AU C27 H7 SINGLE n 1.085 0.0150 0.940 0.0189 +8AU C28 H8 SINGLE n 1.085 0.0150 0.943 0.0175 +8AU C29 H9 SINGLE n 1.085 0.0150 0.939 0.0102 +8AU C19 H10 SINGLE n 1.085 0.0150 0.943 0.0173 +8AU C21 H11 SINGLE n 1.085 0.0150 0.950 0.0100 +8AU C24 H12 SINGLE n 1.092 0.0100 0.972 0.0156 +8AU C24 H13 SINGLE n 1.092 0.0100 0.972 0.0156 +8AU C24 H14 SINGLE n 1.092 0.0100 0.972 0.0156 +8AU N7 H15 SINGLE n 1.013 0.0120 0.872 0.0200 +8AU N7 H16 SINGLE n 1.013 0.0120 0.872 0.0200 +8AU C13 H17 SINGLE n 1.092 0.0100 0.967 0.0110 +8AU C13 H18 SINGLE n 1.092 0.0100 0.967 0.0110 +8AU C13 H19 SINGLE n 1.092 0.0100 0.967 0.0110 +8AU N11 H20 SINGLE n 1.013 0.0120 0.877 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -147,102 +206,103 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8AU C3 C4 C14 110.115 2.66 -8AU C3 C4 C16 111.501 2.34 -8AU C3 C4 C5 110.054 2.92 -8AU C14 C4 C16 110.263 2.03 -8AU C14 C4 C5 111.002 2.24 -8AU C16 C4 C5 112.967 1.87 -8AU O1 C6 C5 129.470 1.70 -8AU O1 C6 N12 121.641 1.50 -8AU C5 C6 N12 108.889 2.33 -8AU N9 C8 C3 177.512 1.74 -8AU C14 C15 H1 109.595 1.50 -8AU C14 C15 H2 109.595 1.50 -8AU C14 C15 H3 109.595 1.50 -8AU H1 C15 H2 109.356 1.50 -8AU H1 C15 H3 109.356 1.50 -8AU H2 C15 H3 109.356 1.50 -8AU C18 C17 C16 121.968 1.50 -8AU C18 C17 H4 119.270 1.50 -8AU C16 C17 H4 118.762 1.50 -8AU C20 C22 C29 121.333 1.53 -8AU C20 C22 C25 121.295 1.63 -8AU C29 C22 C25 117.372 1.50 -8AU N7 C2 C3 127.668 1.50 -8AU N7 C2 O1 109.961 1.50 -8AU C3 C2 O1 122.371 1.50 -8AU C8 C3 C2 118.787 1.50 -8AU C8 C3 C4 119.591 2.34 -8AU C2 C3 C4 121.623 3.00 -8AU C24 C14 C15 110.284 1.50 -8AU C24 C14 C4 113.198 2.74 -8AU C24 C14 H5 107.250 1.50 -8AU C15 C14 C4 113.198 2.74 -8AU C15 C14 H5 107.250 1.50 -8AU C4 C14 H5 109.342 1.50 -8AU C23 C18 C17 120.488 1.50 -8AU C23 C18 C19 120.482 1.50 -8AU C17 C18 C19 119.031 1.50 -8AU C22 C25 CL3 120.359 1.50 -8AU C22 C25 C26 121.681 1.50 -8AU CL3 C25 C26 117.960 1.50 -8AU C25 C26 C27 119.126 1.50 -8AU C25 C26 H6 120.441 1.50 -8AU C27 C26 H6 120.435 1.50 -8AU C28 C27 C26 120.289 1.50 -8AU C28 C27 H7 119.976 1.50 -8AU C26 C27 H7 119.735 1.50 -8AU C29 C28 C27 120.245 1.50 -8AU C29 C28 H8 119.826 1.50 -8AU C27 C28 H8 119.929 1.50 -8AU C22 C29 C28 121.286 1.50 -8AU C22 C29 H9 119.183 1.50 -8AU C28 C29 H9 119.531 1.50 -8AU C19 C20 C21 118.808 1.50 -8AU C19 C20 C22 120.596 1.52 -8AU C21 C20 C22 120.596 1.52 -8AU C18 C19 C20 120.844 1.50 -8AU C18 C19 H10 119.844 1.50 -8AU C20 C19 H10 119.312 1.50 -8AU F31 C23 F30 105.974 1.50 -8AU F31 C23 F32 105.974 1.50 -8AU F31 C23 C18 112.813 1.50 -8AU F30 C23 F32 105.974 1.50 -8AU F30 C23 C18 112.813 1.50 -8AU F32 C23 C18 112.813 1.50 -8AU C16 C21 C20 120.281 1.53 -8AU C16 C21 H11 119.861 1.50 -8AU C20 C21 H11 119.858 1.50 -8AU C17 C16 C4 120.466 1.78 -8AU C17 C16 C21 119.067 1.50 -8AU C4 C16 C21 120.466 1.78 -8AU C14 C24 H12 109.595 1.50 -8AU C14 C24 H13 109.595 1.50 -8AU C14 C24 H14 109.595 1.50 -8AU H12 C24 H13 109.356 1.50 -8AU H12 C24 H14 109.356 1.50 -8AU H13 C24 H14 109.356 1.50 -8AU C2 N7 H15 120.064 1.50 -8AU C2 N7 H16 120.064 1.50 -8AU H15 N7 H16 119.872 1.63 -8AU C4 C5 C6 121.895 2.35 -8AU C4 C5 C10 130.562 2.34 -8AU C6 C5 C10 107.543 1.55 -8AU C5 C10 C13 129.337 1.75 -8AU C5 C10 N11 107.798 1.64 -8AU C13 C10 N11 122.865 1.50 -8AU C10 C13 H17 109.478 1.50 -8AU C10 C13 H18 109.478 1.50 -8AU C10 C13 H19 109.478 1.50 -8AU H17 C13 H18 109.368 1.50 -8AU H17 C13 H19 109.368 1.50 -8AU H18 C13 H19 109.368 1.50 -8AU C10 N11 N12 112.104 1.50 -8AU C10 N11 H20 125.186 1.50 -8AU N12 N11 H20 122.711 2.50 -8AU C6 N12 N11 103.666 1.50 -8AU C2 O1 C6 115.727 1.50 +8AU C3 C4 C14 109.982 3.00 +8AU C3 C4 C16 108.926 3.00 +8AU C3 C4 C5 109.066 3.00 +8AU C14 C4 C16 110.218 3.00 +8AU C14 C4 C5 110.911 3.00 +8AU C16 C4 C5 112.017 2.58 +8AU O1 C6 C5 126.691 1.50 +8AU O1 C6 N12 120.069 1.50 +8AU C5 C6 N12 113.240 1.50 +8AU N9 C8 C3 180.000 3.00 +8AU C14 C15 H1 109.562 1.50 +8AU C14 C15 H2 109.562 1.50 +8AU C14 C15 H3 109.562 1.50 +8AU H1 C15 H2 109.348 1.81 +8AU H1 C15 H3 109.348 1.81 +8AU H2 C15 H3 109.348 1.81 +8AU C18 C17 C16 121.951 1.50 +8AU C18 C17 H4 119.300 1.50 +8AU C16 C17 H4 118.749 1.50 +8AU C20 C22 C29 121.295 3.00 +8AU C20 C22 C25 121.272 3.00 +8AU C29 C22 C25 117.433 1.50 +8AU N7 C2 C3 127.521 1.50 +8AU N7 C2 O1 109.594 1.50 +8AU C3 C2 O1 122.885 1.50 +8AU C8 C3 C2 119.012 1.50 +8AU C8 C3 C4 119.001 3.00 +8AU C2 C3 C4 121.987 3.00 +8AU C24 C14 C15 110.590 1.91 +8AU C24 C14 C4 113.226 3.00 +8AU C24 C14 H5 107.442 1.84 +8AU C15 C14 C4 113.226 3.00 +8AU C15 C14 H5 107.442 1.84 +8AU C4 C14 H5 109.325 1.50 +8AU C23 C18 C17 120.872 1.50 +8AU C23 C18 C19 120.126 1.50 +8AU C17 C18 C19 119.002 1.50 +8AU C22 C25 CL3 120.356 1.50 +8AU C22 C25 C26 121.582 1.50 +8AU CL3 C25 C26 118.062 1.50 +8AU C25 C26 C27 119.079 1.50 +8AU C25 C26 H6 120.409 1.50 +8AU C27 C26 H6 120.513 1.50 +8AU C28 C27 C26 120.264 1.50 +8AU C28 C27 H7 120.000 1.50 +8AU C26 C27 H7 119.734 1.50 +8AU C29 C28 C27 120.202 1.50 +8AU C29 C28 H8 119.838 1.50 +8AU C27 C28 H8 119.960 1.50 +8AU C22 C29 C28 121.442 1.50 +8AU C22 C29 H9 119.082 1.50 +8AU C28 C29 H9 119.476 1.50 +8AU C19 C20 C21 118.780 1.50 +8AU C19 C20 C22 120.610 2.79 +8AU C21 C20 C22 120.610 2.79 +8AU C18 C19 C20 120.874 1.50 +8AU C18 C19 H10 119.819 1.50 +8AU C20 C19 H10 119.307 1.50 +8AU F31 C23 F30 105.767 3.00 +8AU F31 C23 F32 105.767 3.00 +8AU F31 C23 C18 112.985 1.80 +8AU F30 C23 F32 105.767 3.00 +8AU F30 C23 C18 112.985 1.80 +8AU F32 C23 C18 112.985 1.80 +8AU C16 C21 C20 120.404 3.00 +8AU C16 C21 H11 119.735 1.50 +8AU C20 C21 H11 119.861 1.50 +8AU C17 C16 C4 120.505 3.00 +8AU C17 C16 C21 118.989 1.50 +8AU C4 C16 C21 120.505 3.00 +8AU C14 C24 H12 109.562 1.50 +8AU C14 C24 H13 109.562 1.50 +8AU C14 C24 H14 109.562 1.50 +8AU H12 C24 H13 109.348 1.81 +8AU H12 C24 H14 109.348 1.81 +8AU H13 C24 H14 109.348 1.81 +8AU C2 N7 H15 120.116 1.96 +8AU C2 N7 H16 120.116 1.96 +8AU H15 N7 H16 119.768 3.00 +8AU C4 C5 C6 123.845 3.00 +8AU C4 C5 C10 131.581 3.00 +8AU C6 C5 C10 104.574 1.50 +8AU C5 C10 C13 131.813 1.50 +8AU C5 C10 N11 106.701 1.50 +8AU C13 C10 N11 121.486 1.50 +8AU C10 C13 H17 109.472 1.50 +8AU C10 C13 H18 109.472 1.50 +8AU C10 C13 H19 109.472 1.50 +8AU H17 C13 H18 109.401 1.50 +8AU H17 C13 H19 109.401 1.50 +8AU H18 C13 H19 109.401 1.50 +8AU C10 N11 N12 113.577 1.50 +8AU C10 N11 H20 125.025 3.00 +8AU N12 N11 H20 121.398 3.00 +8AU C6 N12 N11 101.909 1.50 +8AU C2 O1 C6 115.413 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -253,37 +313,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8AU sp2_sp3_14 C17 C16 C4 C14 -90.000 10.0 6 -8AU sp2_sp3_20 C6 C5 C4 C14 120.000 10.0 6 -8AU sp2_sp3_5 C8 C3 C4 C14 -60.000 10.0 6 -8AU sp3_sp3_22 C24 C14 C4 C3 60.000 10.0 3 -8AU const_21 C23 C18 C19 C20 180.000 10.0 2 -8AU sp2_sp3_7 C17 C18 C23 F31 150.000 10.0 6 -8AU const_53 CL3 C25 C26 C27 180.000 10.0 2 -8AU const_47 C25 C26 C27 C28 0.000 10.0 2 -8AU const_43 C26 C27 C28 C29 0.000 10.0 2 -8AU const_39 C27 C28 C29 C22 0.000 10.0 2 -8AU const_23 C18 C19 C20 C21 0.000 10.0 2 -8AU const_27 C19 C20 C21 C16 0.000 10.0 2 -8AU const_sp2_sp2_1 C4 C5 C6 O1 0.000 5.0 2 -8AU const_60 O1 C6 N12 N11 180.000 10.0 2 -8AU sp2_sp2_7 C5 C6 O1 C2 0.000 5.0 2 -8AU const_31 C17 C16 C21 C20 0.000 10.0 2 -8AU const_sp2_sp2_8 C13 C10 C5 C4 0.000 5.0 2 -8AU sp2_sp3_25 C5 C10 C13 H17 150.000 10.0 6 -8AU const_11 C13 C10 N11 N12 180.000 10.0 2 -8AU other_tor_1 N9 C8 C3 C2 90.000 10.0 1 -8AU const_13 C10 N11 N12 C6 0.000 10.0 2 -8AU sp3_sp3_10 C24 C14 C15 H1 180.000 10.0 3 -8AU const_16 C16 C17 C18 C23 180.000 10.0 2 -8AU const_57 C4 C16 C17 C18 180.000 10.0 2 -8AU const_64 C20 C22 C25 CL3 0.000 10.0 2 -8AU const_37 C20 C22 C29 C28 180.000 10.0 2 -8AU sp2_sp2_13 C19 C20 C22 C29 180.000 5.0 2 -8AU sp2_sp2_9 C3 C2 N7 H15 180.000 5.0 2 -8AU sp2_sp2_6 N7 C2 O1 C6 180.000 5.0 2 -8AU sp2_sp2_4 N7 C2 C3 C8 0.000 5.0 2 -8AU sp3_sp3_4 C15 C14 C24 H12 60.000 10.0 3 +8AU sp2_sp3_1 C17 C16 C4 C14 -90.000 20.0 6 +8AU sp2_sp3_2 C6 C5 C4 C14 120.000 20.0 6 +8AU sp2_sp3_3 C8 C3 C4 C14 -60.000 20.0 6 +8AU sp3_sp3_1 C24 C14 C4 C3 60.000 10.0 3 +8AU const_0 C23 C18 C19 C20 180.000 0.0 1 +8AU sp2_sp3_4 C17 C18 C23 F31 150.000 20.0 6 +8AU const_1 CL3 C25 C26 C27 180.000 0.0 1 +8AU const_2 C25 C26 C27 C28 0.000 0.0 1 +8AU const_3 C26 C27 C28 C29 0.000 0.0 1 +8AU const_4 C27 C28 C29 C22 0.000 0.0 1 +8AU const_5 C18 C19 C20 C21 0.000 0.0 1 +8AU const_6 C19 C20 C21 C16 0.000 0.0 1 +8AU const_7 C4 C5 C6 O1 0.000 0.0 1 +8AU const_8 O1 C6 N12 N11 180.000 0.0 1 +8AU sp2_sp2_1 C5 C6 O1 C2 0.000 5.0 1 +8AU const_9 C17 C16 C21 C20 0.000 0.0 1 +8AU const_10 C13 C10 C5 C4 0.000 0.0 1 +8AU sp2_sp3_5 C5 C10 C13 H17 150.000 20.0 6 +8AU const_11 C13 C10 N11 N12 180.000 0.0 1 +8AU const_12 C10 N11 N12 C6 0.000 0.0 1 +8AU sp3_sp3_2 C24 C14 C15 H1 180.000 10.0 3 +8AU const_13 C16 C17 C18 C23 180.000 0.0 1 +8AU const_14 C4 C16 C17 C18 180.000 0.0 1 +8AU const_15 C20 C22 C25 CL3 0.000 0.0 1 +8AU const_16 C20 C22 C29 C28 180.000 0.0 1 +8AU sp2_sp2_2 C19 C20 C22 C29 180.000 5.0 2 +8AU sp2_sp2_3 C3 C2 N7 H15 180.000 5.0 2 +8AU sp2_sp2_4 N7 C2 O1 C6 180.000 5.0 1 +8AU sp2_sp2_5 N7 C2 C3 C8 0.000 5.0 1 +8AU sp3_sp3_3 C15 C14 C24 H12 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -292,77 +352,109 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8AU chir_1 C4 C5 C3 C16 positive -8AU chir_2 C14 C4 C24 C15 both -8AU chir_3 C23 F31 F30 F32 both +8AU chir_1 C4 C5 C3 C16 positive +8AU chir_2 C14 C4 C24 C15 both +8AU chir_3 C23 F31 F30 F32 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8AU plan-1 C16 0.020 -8AU plan-1 C17 0.020 -8AU plan-1 C18 0.020 -8AU plan-1 C19 0.020 -8AU plan-1 C20 0.020 -8AU plan-1 C21 0.020 -8AU plan-1 C22 0.020 -8AU plan-1 C23 0.020 -8AU plan-1 C4 0.020 -8AU plan-1 H10 0.020 -8AU plan-1 H11 0.020 -8AU plan-1 H4 0.020 -8AU plan-2 C20 0.020 -8AU plan-2 C22 0.020 -8AU plan-2 C25 0.020 -8AU plan-2 C26 0.020 -8AU plan-2 C27 0.020 -8AU plan-2 C28 0.020 -8AU plan-2 C29 0.020 -8AU plan-2 CL3 0.020 -8AU plan-2 H6 0.020 -8AU plan-2 H7 0.020 -8AU plan-2 H8 0.020 -8AU plan-2 H9 0.020 -8AU plan-3 C10 0.020 -8AU plan-3 C13 0.020 -8AU plan-3 C4 0.020 -8AU plan-3 C5 0.020 -8AU plan-3 C6 0.020 -8AU plan-3 H20 0.020 -8AU plan-3 N11 0.020 -8AU plan-3 N12 0.020 -8AU plan-3 O1 0.020 -8AU plan-4 C2 0.020 -8AU plan-4 C3 0.020 -8AU plan-4 N7 0.020 -8AU plan-4 O1 0.020 -8AU plan-5 C2 0.020 -8AU plan-5 C3 0.020 -8AU plan-5 C4 0.020 -8AU plan-5 C8 0.020 -8AU plan-6 C2 0.020 -8AU plan-6 H15 0.020 -8AU plan-6 H16 0.020 -8AU plan-6 N7 0.020 +8AU plan-1 C16 0.020 +8AU plan-1 C17 0.020 +8AU plan-1 C18 0.020 +8AU plan-1 C19 0.020 +8AU plan-1 C20 0.020 +8AU plan-1 C21 0.020 +8AU plan-1 C22 0.020 +8AU plan-1 C23 0.020 +8AU plan-1 C4 0.020 +8AU plan-1 H10 0.020 +8AU plan-1 H11 0.020 +8AU plan-1 H4 0.020 +8AU plan-2 C20 0.020 +8AU plan-2 C22 0.020 +8AU plan-2 C25 0.020 +8AU plan-2 C26 0.020 +8AU plan-2 C27 0.020 +8AU plan-2 C28 0.020 +8AU plan-2 C29 0.020 +8AU plan-2 CL3 0.020 +8AU plan-2 H6 0.020 +8AU plan-2 H7 0.020 +8AU plan-2 H8 0.020 +8AU plan-2 H9 0.020 +8AU plan-3 C10 0.020 +8AU plan-3 C13 0.020 +8AU plan-3 C4 0.020 +8AU plan-3 C5 0.020 +8AU plan-3 C6 0.020 +8AU plan-3 H20 0.020 +8AU plan-3 N11 0.020 +8AU plan-3 N12 0.020 +8AU plan-3 O1 0.020 +8AU plan-4 C2 0.020 +8AU plan-4 C3 0.020 +8AU plan-4 N7 0.020 +8AU plan-4 O1 0.020 +8AU plan-5 C2 0.020 +8AU plan-5 C3 0.020 +8AU plan-5 C4 0.020 +8AU plan-5 C8 0.020 +8AU plan-6 C2 0.020 +8AU plan-6 H15 0.020 +8AU plan-6 H16 0.020 +8AU plan-6 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8AU ring-1 C4 NO +8AU ring-1 C6 NO +8AU ring-1 C2 NO +8AU ring-1 C3 NO +8AU ring-1 C5 NO +8AU ring-1 O1 NO +8AU ring-2 C17 YES +8AU ring-2 C18 YES +8AU ring-2 C20 YES +8AU ring-2 C19 YES +8AU ring-2 C21 YES +8AU ring-2 C16 YES +8AU ring-3 C22 YES +8AU ring-3 C25 YES +8AU ring-3 C26 YES +8AU ring-3 C27 YES +8AU ring-3 C28 YES +8AU ring-3 C29 YES +8AU ring-4 C6 YES +8AU ring-4 C5 YES +8AU ring-4 C10 YES +8AU ring-4 N11 YES +8AU ring-4 N12 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8AU InChI InChI 1.03 InChI=1S/C24H20ClF3N4O/c1-12(2)23(18(11-29)21(30)33-22-20(23)13(3)31-32-22)15-8-14(9-16(10-15)24(26,27)28)17-6-4-5-7-19(17)25/h4-10,12H,30H2,1-3H3,(H,31,32)/t23-/m0/s1 -8AU InChIKey InChI 1.03 MHJHVTMVGRIZDH-QHCPKHFHSA-N -8AU SMILES_CANONICAL CACTVS 3.385 CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3Cl)C(=C(N)Oc4n[nH]c(C)c14)C#N -8AU SMILES CACTVS 3.385 CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3Cl)C(=C(N)Oc4n[nH]c(C)c14)C#N -8AU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)C(F)(F)F)c4ccccc4Cl)C(C)C)C#N)N -8AU SMILES "OpenEye OEToolkits" 2.0.6 Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)C(F)(F)F)c4ccccc4Cl)C(C)C)C#N)N +8AU InChI InChI 1.03 "InChI=1S/C24H20ClF3N4O/c1-12(2)23(18(11-29)21(30)33-22-20(23)13(3)31-32-22)15-8-14(9-16(10-15)24(26,27)28)17-6-4-5-7-19(17)25/h4-10,12H,30H2,1-3H3,(H,31,32)/t23-/m0/s1" +8AU InChIKey InChI 1.03 MHJHVTMVGRIZDH-QHCPKHFHSA-N +8AU SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3Cl)C(=C(N)Oc4n[nH]c(C)c14)C#N" +8AU SMILES CACTVS 3.385 "CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3Cl)C(=C(N)Oc4n[nH]c(C)c14)C#N" +8AU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)C(F)(F)F)c4ccccc4Cl)C(C)C)C#N)N" +8AU SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)C(F)(F)F)c4ccccc4Cl)C(C)C)C#N)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8AU acedrg 243 "dictionary generator" -8AU acedrg_database 11 "data source" -8AU rdkit 2017.03.2 "Chemoinformatics tool" -8AU refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8AU acedrg 326 "dictionary generator" +8AU acedrg_database 12 "data source" +8AU rdkit 2023.03.3 "Chemoinformatics tool" +8AU servalcat 0.4.120 'optimization tool' diff --git a/8/8B0.cif b/8/8B0.cif index 216d52ad9..83d206e88 100644 --- a/8/8B0.cif +++ b/8/8B0.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,140 +7,201 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8B0 8B0 (4~{S})-6-azanyl-4-[3-(2-cyanophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile NON-POLYMER 54 34 . -# +8B0 8B0 "(4~{S})-6-azanyl-4-[3-(2-cyanophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile" NON-POLYMER 54 34 . + data_comp_8B0 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8B0 C2 C CR6 0 -30.299 41.018 96.924 -8B0 C3 C CR6 0 -30.776 42.194 97.533 -8B0 C4 C CT 0 -30.443 43.605 97.013 -8B0 C5 C CR56 0 -29.822 43.489 95.644 -8B0 C6 C CR56 0 -29.410 42.241 95.174 -8B0 C10 C CR5 0 -29.566 44.378 94.623 -8B0 C12 C CH3 0 -29.789 45.845 94.521 -8B0 C13 C CH1 0 -29.383 44.188 98.018 -8B0 C14 C CH3 0 -28.866 45.583 97.668 -8B0 C15 C CR6 0 -31.799 44.372 96.956 -8B0 C16 C CR16 0 -32.172 45.332 97.900 -8B0 C17 C CR6 0 -33.388 46.005 97.836 -8B0 C19 C CR6 0 -33.943 44.718 95.858 -8B0 N53 N NSP 0 -36.777 42.798 97.300 -8B0 C50 C CSP 0 -36.456 43.154 96.255 -8B0 C39 C CR6 0 -36.075 43.649 94.955 -8B0 C40 C CR16 0 -36.929 43.368 93.880 -8B0 C41 C CR16 0 -36.609 43.821 92.610 -8B0 C42 C CR16 0 -35.452 44.546 92.403 -8B0 C43 C CR16 0 -34.603 44.825 93.467 -8B0 C32 C CR6 0 -34.889 44.386 94.762 -8B0 C18 C CR16 0 -34.273 45.685 96.810 -8B0 C33 C CT 0 -33.745 47.039 98.862 -8B0 F48 F F 0 -34.592 47.960 98.410 -8B0 F47 F F 0 -32.692 47.718 99.310 -8B0 F46 F F 0 -34.321 46.514 99.938 -8B0 C20 C CR16 0 -32.712 44.066 95.943 -8B0 C34 C CH3 0 -28.167 43.295 98.287 -8B0 C8 C CSP 0 -31.585 42.076 98.689 -8B0 N9 N NSP 0 -32.204 41.997 99.654 -8B0 N7 N NH2 0 -30.532 39.746 97.278 -8B0 N51 N NR5 0 -29.011 43.653 93.633 -8B0 N11 N NRD5 0 -28.910 42.334 93.959 -8B0 O1 O O2 0 -29.477 41.044 95.833 -8B0 H1 H H 0 -30.576 46.092 95.027 -8B0 H2 H H 0 -29.915 46.088 93.593 -8B0 H3 H H 0 -29.020 46.315 94.874 -8B0 H4 H H 0 -29.818 44.281 98.897 -8B0 H5 H H 0 -29.595 46.147 97.363 -8B0 H6 H H 0 -28.198 45.515 96.964 -8B0 H7 H H 0 -28.460 45.984 98.456 -8B0 H8 H H 0 -31.571 45.549 98.595 -8B0 H9 H H 0 -37.719 42.875 94.015 -8B0 H10 H H 0 -37.183 43.633 91.885 -8B0 H11 H H 0 -35.236 44.852 91.538 -8B0 H12 H H 0 -33.810 45.324 93.313 -8B0 H13 H H 0 -35.108 46.122 96.748 -8B0 H14 H H 0 -32.497 43.414 95.298 -8B0 H15 H H 0 -27.844 42.905 97.458 -8B0 H16 H H 0 -28.411 42.583 98.904 -8B0 H17 H H 0 -27.455 43.825 98.685 -8B0 H18 H H 0 -30.172 39.094 96.829 -8B0 H19 H H 0 -31.043 39.565 97.954 -8B0 H20 H H 0 -28.736 43.980 92.846 +8B0 C2 C1 C CR6 0 -30.409 41.062 97.026 +8B0 C3 C2 C CR6 0 -30.814 42.235 97.601 +8B0 C4 C3 C CT 0 -30.413 43.634 97.039 +8B0 C5 C4 C CR56 0 -29.871 43.461 95.633 +8B0 C6 C5 C CR56 0 -29.605 42.176 95.140 +8B0 C10 C6 C CR5 0 -29.571 44.283 94.562 +8B0 C12 C7 C CH3 0 -29.640 45.755 94.364 +8B0 C13 C8 C CH1 0 -29.236 44.155 97.989 +8B0 C14 C9 C CH3 0 -28.757 45.613 97.769 +8B0 C15 C10 C CR6 0 -31.774 44.405 97.033 +8B0 C16 C11 C CR16 0 -32.203 45.284 98.031 +8B0 C17 C12 C CR6 0 -33.432 45.934 97.981 +8B0 C19 C13 C CR6 0 -33.946 44.745 95.925 +8B0 N53 N1 N NSP 0 -37.406 44.068 97.175 +8B0 C50 C14 C CSP 0 -36.882 44.128 96.161 +8B0 C39 C15 C CR6 0 -36.222 44.203 94.885 +8B0 C40 C16 C CR16 0 -37.013 43.967 93.758 +8B0 C41 C17 C CR16 0 -36.457 44.013 92.499 +8B0 C42 C18 C CR16 0 -35.122 44.292 92.350 +8B0 C43 C19 C CR16 0 -34.325 44.508 93.463 +8B0 C32 C20 C CR6 0 -34.854 44.528 94.756 +8B0 C18 C21 C CR16 0 -34.282 45.674 96.914 +8B0 C33 C22 C CT 0 -33.857 46.888 99.058 +8B0 F48 F1 F F 0 -34.500 47.952 98.602 +8B0 F47 F2 F F 0 -32.862 47.401 99.766 +8B0 F46 F3 F F 0 -34.670 46.333 99.939 +8B0 C20 C23 C CR16 0 -32.669 44.171 95.984 +8B0 C34 C24 C CH3 0 -27.961 43.272 98.123 +8B0 C8 C25 C CSP 0 -31.587 42.162 98.791 +8B0 N9 N2 N NSP 0 -32.210 42.104 99.749 +8B0 N7 N3 N NH2 0 -30.562 39.814 97.492 +8B0 N51 N4 N NH1 0 -29.143 43.477 93.572 +8B0 N11 N5 N N20 0 -29.141 42.159 93.904 +8B0 O1 O1 O O 0 -29.753 41.001 95.823 +8B0 H1 H1 H H 0 -30.367 46.118 94.889 +8B0 H2 H2 H H 0 -29.791 45.949 93.428 +8B0 H3 H3 H H 0 -28.808 46.159 94.646 +8B0 H4 H4 H H 0 -29.600 44.170 98.911 +8B0 H5 H5 H H 0 -28.123 45.650 97.032 +8B0 H6 H6 H H 0 -28.329 45.944 98.578 +8B0 H7 H7 H H 0 -29.515 46.180 97.559 +8B0 H8 H8 H H 0 -31.631 45.463 98.754 +8B0 H9 H9 H H 0 -37.931 43.775 93.859 +8B0 H10 H10 H H 0 -36.995 43.852 91.739 +8B0 H11 H11 H H 0 -34.741 44.323 91.488 +8B0 H12 H12 H H 0 -33.410 44.721 93.335 +8B0 H13 H13 H H 0 -35.121 46.100 96.876 +8B0 H14 H14 H H 0 -32.425 43.551 95.308 +8B0 H15 H15 H H 0 -28.207 42.367 98.374 +8B0 H16 H16 H H 0 -27.374 43.636 98.809 +8B0 H17 H17 H H 0 -27.485 43.247 97.274 +8B0 H18 H18 H H 0 -30.268 39.130 97.034 +8B0 H19 H19 H H 0 -30.949 39.665 98.257 +8B0 H20 H20 H H 0 -28.880 43.749 92.780 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8B0 C2 C[6](O[6]C[5a,6])(C[6]C[6]C)(NHH){1|C<4>,1|N<2>,2|C<3>} +8B0 C3 C[6](C[6]C[5a,6]C[6a]C)(C[6]O[6]N)(CN){4|C<3>} +8B0 C4 C[6](C[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]C)(CCCH){1|C<4>,1|N<2>,1|O<2>,2|C<3>,2|H<1>,2|N<3>} +8B0 C5 C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]C)(C[5a]N[5a]C){1|C<2>,1|H<1>,3|C<3>} +8B0 C6 C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(O[6]C[6]){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +8B0 C10 C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3){1|C<4>,1|O<2>,2|C<3>} +8B0 C12 C(C[5a]C[5a,6]N[5a])(H)3 +8B0 C13 C(C[6]C[5a,6]C[6a]C[6])(CH3)2(H) +8B0 C14 C(CC[6]CH)(H)3 +8B0 C15 C[6a](C[6]C[5a,6]C[6]C)(C[6a]C[6a]H)2{1|C<2>,1|C<4>,5|C<3>} +8B0 C16 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]C)(H){1|C<4>,2|H<1>,3|C<3>} +8B0 C17 C[6a](C[6a]C[6a]H)2(CF3){1|C<4>,2|C<3>} +8B0 C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<2>,1|H<1>,2|C<4>,3|C<3>} +8B0 N53 N(CC[6a]) +8B0 C50 C(C[6a]C[6a]2)(N) +8B0 C39 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CN){2|H<1>,3|C<3>} +8B0 C40 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +8B0 C41 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +8B0 C42 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +8B0 C43 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +8B0 C32 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){3|C<3>,4|H<1>} +8B0 C18 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +8B0 C33 C(C[6a]C[6a]2)(F)3 +8B0 F48 F(CC[6a]FF) +8B0 F47 F(CC[6a]FF) +8B0 F46 F(CC[6a]FF) +8B0 C20 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]2)(H){1|C<4>,2|H<1>,5|C<3>} +8B0 C34 C(CC[6]CH)(H)3 +8B0 C8 C(C[6]C[6]2)(N) +8B0 N9 N(CC[6]) +8B0 N7 N(C[6]C[6]O[6])(H)2 +8B0 N51 N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<4>,1|O<2>} +8B0 N11 N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H){1|C<3>,2|C<4>} +8B0 O1 O[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]N){1|C<2>,1|C<3>,1|C<4>,1|N<3>} +8B0 H1 H(CC[5a]HH) +8B0 H2 H(CC[5a]HH) +8B0 H3 H(CC[5a]HH) +8B0 H4 H(CC[6]CC) +8B0 H5 H(CCHH) +8B0 H6 H(CCHH) +8B0 H7 H(CCHH) +8B0 H8 H(C[6a]C[6a]2) +8B0 H9 H(C[6a]C[6a]2) +8B0 H10 H(C[6a]C[6a]2) +8B0 H11 H(C[6a]C[6a]2) +8B0 H12 H(C[6a]C[6a]2) +8B0 H13 H(C[6a]C[6a]2) +8B0 H14 H(C[6a]C[6a]2) +8B0 H15 H(CCHH) +8B0 H16 H(CCHH) +8B0 H17 H(CCHH) +8B0 H18 H(NC[6]H) +8B0 H19 H(NC[6]H) +8B0 H20 H(N[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8B0 C41 C42 DOUBLE y 1.376 0.0124 1.376 0.0124 -8B0 C42 C43 SINGLE y 1.386 0.0100 1.386 0.0100 -8B0 C40 C41 SINGLE y 1.382 0.0100 1.382 0.0100 -8B0 C43 C32 DOUBLE y 1.393 0.0100 1.393 0.0100 -8B0 N51 N11 SINGLE y 1.361 0.0100 1.361 0.0100 -8B0 C10 N51 SINGLE y 1.348 0.0100 1.348 0.0100 -8B0 C39 C40 DOUBLE y 1.398 0.0100 1.398 0.0100 -8B0 C6 N11 DOUBLE y 1.314 0.0100 1.314 0.0100 -8B0 C10 C12 SINGLE n 1.487 0.0100 1.487 0.0100 -8B0 C5 C10 DOUBLE y 1.381 0.0187 1.381 0.0187 -8B0 C39 C32 SINGLE y 1.405 0.0100 1.405 0.0100 -8B0 C19 C32 SINGLE n 1.484 0.0100 1.484 0.0100 -8B0 C50 C39 SINGLE n 1.442 0.0100 1.442 0.0100 -8B0 C5 C6 SINGLE y 1.396 0.0200 1.396 0.0200 -8B0 C6 O1 SINGLE n 1.368 0.0100 1.368 0.0100 -8B0 C4 C5 SINGLE n 1.500 0.0100 1.500 0.0100 -8B0 N53 C50 TRIPLE n 1.149 0.0200 1.149 0.0200 -8B0 C19 C20 DOUBLE y 1.392 0.0100 1.392 0.0100 -8B0 C19 C18 SINGLE y 1.395 0.0100 1.395 0.0100 -8B0 C15 C20 SINGLE y 1.389 0.0100 1.389 0.0100 -8B0 C2 O1 SINGLE n 1.362 0.0100 1.362 0.0100 -8B0 C17 C18 DOUBLE y 1.388 0.0100 1.388 0.0100 -8B0 C4 C15 SINGLE n 1.547 0.0100 1.547 0.0100 -8B0 C15 C16 DOUBLE y 1.387 0.0100 1.387 0.0100 -8B0 C4 C13 SINGLE n 1.540 0.0145 1.540 0.0145 -8B0 C3 C4 SINGLE n 1.510 0.0182 1.510 0.0182 -8B0 C2 C3 DOUBLE n 1.373 0.0200 1.373 0.0200 -8B0 C2 N7 SINGLE n 1.337 0.0100 1.337 0.0100 -8B0 C13 C14 SINGLE n 1.522 0.0129 1.522 0.0129 -8B0 C13 C34 SINGLE n 1.522 0.0129 1.522 0.0129 -8B0 C3 C8 SINGLE n 1.413 0.0100 1.413 0.0100 -8B0 C16 C17 SINGLE y 1.386 0.0100 1.386 0.0100 -8B0 C17 C33 SINGLE n 1.495 0.0100 1.495 0.0100 -8B0 C8 N9 TRIPLE n 1.149 0.0200 1.149 0.0200 -8B0 C33 F48 SINGLE n 1.329 0.0183 1.329 0.0183 -8B0 C33 F47 SINGLE n 1.329 0.0183 1.329 0.0183 -8B0 C33 F46 SINGLE n 1.329 0.0183 1.329 0.0183 -8B0 C12 H1 SINGLE n 1.089 0.0100 0.968 0.0120 -8B0 C12 H2 SINGLE n 1.089 0.0100 0.968 0.0120 -8B0 C12 H3 SINGLE n 1.089 0.0100 0.968 0.0120 -8B0 C13 H4 SINGLE n 1.089 0.0100 0.988 0.0188 -8B0 C14 H5 SINGLE n 1.089 0.0100 0.973 0.0146 -8B0 C14 H6 SINGLE n 1.089 0.0100 0.973 0.0146 -8B0 C14 H7 SINGLE n 1.089 0.0100 0.973 0.0146 -8B0 C16 H8 SINGLE n 1.082 0.0130 0.946 0.0100 -8B0 C40 H9 SINGLE n 1.082 0.0130 0.941 0.0168 -8B0 C41 H10 SINGLE n 1.082 0.0130 0.944 0.0150 -8B0 C42 H11 SINGLE n 1.082 0.0130 0.943 0.0180 -8B0 C43 H12 SINGLE n 1.082 0.0130 0.949 0.0126 -8B0 C18 H13 SINGLE n 1.082 0.0130 0.944 0.0200 -8B0 C20 H14 SINGLE n 1.082 0.0130 0.942 0.0177 -8B0 C34 H15 SINGLE n 1.089 0.0100 0.973 0.0146 -8B0 C34 H16 SINGLE n 1.089 0.0100 0.973 0.0146 -8B0 C34 H17 SINGLE n 1.089 0.0100 0.973 0.0146 -8B0 N7 H18 SINGLE n 1.016 0.0100 0.868 0.0193 -8B0 N7 H19 SINGLE n 1.016 0.0100 0.868 0.0193 -8B0 N51 H20 SINGLE n 1.016 0.0100 0.896 0.0200 +8B0 C41 C42 DOUBLE y 1.376 0.0151 1.376 0.0151 +8B0 C42 C43 SINGLE y 1.386 0.0100 1.386 0.0100 +8B0 C40 C41 SINGLE y 1.379 0.0105 1.379 0.0105 +8B0 C43 C32 DOUBLE y 1.392 0.0100 1.392 0.0100 +8B0 N51 N11 SINGLE y 1.361 0.0100 1.361 0.0100 +8B0 C10 N51 SINGLE y 1.348 0.0100 1.348 0.0100 +8B0 C39 C40 DOUBLE y 1.397 0.0100 1.397 0.0100 +8B0 C6 N11 DOUBLE y 1.320 0.0100 1.320 0.0100 +8B0 C10 C12 SINGLE n 1.486 0.0100 1.486 0.0100 +8B0 C5 C10 DOUBLE y 1.379 0.0100 1.379 0.0100 +8B0 C39 C32 SINGLE y 1.404 0.0100 1.404 0.0100 +8B0 C19 C32 SINGLE n 1.485 0.0100 1.485 0.0100 +8B0 C50 C39 SINGLE n 1.438 0.0106 1.438 0.0106 +8B0 C5 C6 SINGLE y 1.395 0.0200 1.395 0.0200 +8B0 C6 O1 SINGLE n 1.367 0.0100 1.367 0.0100 +8B0 C4 C5 SINGLE n 1.505 0.0100 1.505 0.0100 +8B0 N53 C50 TRIPLE n 1.143 0.0104 1.143 0.0104 +8B0 C19 C20 DOUBLE y 1.396 0.0100 1.396 0.0100 +8B0 C19 C18 SINGLE y 1.396 0.0100 1.396 0.0100 +8B0 C15 C20 SINGLE y 1.391 0.0100 1.391 0.0100 +8B0 C2 O1 SINGLE n 1.368 0.0100 1.368 0.0100 +8B0 C17 C18 DOUBLE y 1.390 0.0100 1.390 0.0100 +8B0 C4 C15 SINGLE n 1.543 0.0100 1.543 0.0100 +8B0 C15 C16 DOUBLE y 1.390 0.0100 1.390 0.0100 +8B0 C4 C13 SINGLE n 1.542 0.0152 1.542 0.0152 +8B0 C3 C4 SINGLE n 1.522 0.0165 1.522 0.0165 +8B0 C2 C3 DOUBLE n 1.358 0.0100 1.358 0.0100 +8B0 C2 N7 SINGLE n 1.336 0.0100 1.336 0.0100 +8B0 C13 C14 SINGLE n 1.526 0.0167 1.526 0.0167 +8B0 C13 C34 SINGLE n 1.526 0.0167 1.526 0.0167 +8B0 C3 C8 SINGLE n 1.416 0.0100 1.416 0.0100 +8B0 C16 C17 SINGLE y 1.390 0.0100 1.390 0.0100 +8B0 C17 C33 SINGLE n 1.495 0.0100 1.495 0.0100 +8B0 C8 N9 TRIPLE n 1.144 0.0144 1.144 0.0144 +8B0 C33 F48 SINGLE n 1.323 0.0200 1.323 0.0200 +8B0 C33 F47 SINGLE n 1.323 0.0200 1.323 0.0200 +8B0 C33 F46 SINGLE n 1.323 0.0200 1.323 0.0200 +8B0 C12 H1 SINGLE n 1.092 0.0100 0.967 0.0110 +8B0 C12 H2 SINGLE n 1.092 0.0100 0.967 0.0110 +8B0 C12 H3 SINGLE n 1.092 0.0100 0.967 0.0110 +8B0 C13 H4 SINGLE n 1.092 0.0100 0.992 0.0178 +8B0 C14 H5 SINGLE n 1.092 0.0100 0.972 0.0156 +8B0 C14 H6 SINGLE n 1.092 0.0100 0.972 0.0156 +8B0 C14 H7 SINGLE n 1.092 0.0100 0.972 0.0156 +8B0 C16 H8 SINGLE n 1.085 0.0150 0.941 0.0130 +8B0 C40 H9 SINGLE n 1.085 0.0150 0.943 0.0163 +8B0 C41 H10 SINGLE n 1.085 0.0150 0.945 0.0183 +8B0 C42 H11 SINGLE n 1.085 0.0150 0.943 0.0175 +8B0 C43 H12 SINGLE n 1.085 0.0150 0.948 0.0146 +8B0 C18 H13 SINGLE n 1.085 0.0150 0.943 0.0173 +8B0 C20 H14 SINGLE n 1.085 0.0150 0.950 0.0100 +8B0 C34 H15 SINGLE n 1.092 0.0100 0.972 0.0156 +8B0 C34 H16 SINGLE n 1.092 0.0100 0.972 0.0156 +8B0 C34 H17 SINGLE n 1.092 0.0100 0.972 0.0156 +8B0 N7 H18 SINGLE n 1.013 0.0120 0.872 0.0200 +8B0 N7 H19 SINGLE n 1.013 0.0120 0.872 0.0200 +8B0 N51 H20 SINGLE n 1.013 0.0120 0.877 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -149,103 +209,104 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8B0 O1 C2 C3 122.371 1.50 -8B0 O1 C2 N7 109.961 1.50 -8B0 C3 C2 N7 127.668 1.50 -8B0 C4 C3 C2 121.623 3.00 -8B0 C4 C3 C8 119.591 2.34 -8B0 C2 C3 C8 118.787 1.50 -8B0 C5 C4 C15 112.967 1.87 -8B0 C5 C4 C13 111.002 2.24 -8B0 C5 C4 C3 110.054 2.92 -8B0 C15 C4 C13 110.263 2.03 -8B0 C15 C4 C3 111.501 2.34 -8B0 C13 C4 C3 110.115 2.66 -8B0 C10 C5 C6 107.543 1.55 -8B0 C10 C5 C4 130.562 2.34 -8B0 C6 C5 C4 121.895 2.35 -8B0 N11 C6 C5 108.889 2.33 -8B0 N11 C6 O1 121.641 1.50 -8B0 C5 C6 O1 129.470 1.70 -8B0 N51 C10 C12 122.865 1.50 -8B0 N51 C10 C5 107.798 1.64 -8B0 C12 C10 C5 129.337 1.75 -8B0 C10 C12 H1 109.478 1.50 -8B0 C10 C12 H2 109.478 1.50 -8B0 C10 C12 H3 109.478 1.50 -8B0 H1 C12 H2 109.368 1.50 -8B0 H1 C12 H3 109.368 1.50 -8B0 H2 C12 H3 109.368 1.50 -8B0 C4 C13 C14 113.198 2.74 -8B0 C4 C13 C34 113.198 2.74 -8B0 C4 C13 H4 109.342 1.50 -8B0 C14 C13 C34 110.284 1.50 -8B0 C14 C13 H4 107.250 1.50 -8B0 C34 C13 H4 107.250 1.50 -8B0 C13 C14 H5 109.595 1.50 -8B0 C13 C14 H6 109.595 1.50 -8B0 C13 C14 H7 109.595 1.50 -8B0 H5 C14 H6 109.356 1.50 -8B0 H5 C14 H7 109.356 1.50 -8B0 H6 C14 H7 109.356 1.50 -8B0 C20 C15 C4 120.466 1.78 -8B0 C20 C15 C16 119.067 1.50 -8B0 C4 C15 C16 120.466 1.78 -8B0 C15 C16 C17 121.968 1.50 -8B0 C15 C16 H8 118.762 1.50 -8B0 C17 C16 H8 119.270 1.50 -8B0 C18 C17 C16 119.031 1.50 -8B0 C18 C17 C33 120.482 1.50 -8B0 C16 C17 C33 120.488 1.50 -8B0 C32 C19 C20 120.387 1.52 -8B0 C32 C19 C18 120.805 1.50 -8B0 C20 C19 C18 118.808 1.50 -8B0 C39 C50 N53 177.968 1.50 -8B0 C40 C39 C32 121.094 1.50 -8B0 C40 C39 C50 117.760 1.50 -8B0 C32 C39 C50 121.146 1.50 -8B0 C41 C40 C39 119.676 1.50 -8B0 C41 C40 H9 119.914 1.50 -8B0 C39 C40 H9 120.409 1.50 -8B0 C42 C41 C40 120.016 1.50 -8B0 C42 C41 H10 120.037 1.50 -8B0 C40 C41 H10 119.946 1.50 -8B0 C41 C42 C43 120.070 1.50 -8B0 C41 C42 H11 120.017 1.50 -8B0 C43 C42 H11 119.913 1.50 -8B0 C42 C43 C32 121.306 1.50 -8B0 C42 C43 H12 119.534 1.50 -8B0 C32 C43 H12 119.160 1.50 -8B0 C43 C32 C39 117.837 1.50 -8B0 C43 C32 C19 119.277 1.50 -8B0 C39 C32 C19 122.887 1.76 -8B0 C19 C18 C17 120.844 1.50 -8B0 C19 C18 H13 119.312 1.50 -8B0 C17 C18 H13 119.844 1.50 -8B0 C17 C33 F48 112.813 1.50 -8B0 C17 C33 F47 112.813 1.50 -8B0 C17 C33 F46 112.813 1.50 -8B0 F48 C33 F47 105.974 1.50 -8B0 F48 C33 F46 105.974 1.50 -8B0 F47 C33 F46 105.974 1.50 -8B0 C19 C20 C15 120.281 1.53 -8B0 C19 C20 H14 119.858 1.50 -8B0 C15 C20 H14 119.861 1.50 -8B0 C13 C34 H15 109.595 1.50 -8B0 C13 C34 H16 109.595 1.50 -8B0 C13 C34 H17 109.595 1.50 -8B0 H15 C34 H16 109.356 1.50 -8B0 H15 C34 H17 109.356 1.50 -8B0 H16 C34 H17 109.356 1.50 -8B0 C3 C8 N9 177.512 1.74 -8B0 C2 N7 H18 120.064 1.50 -8B0 C2 N7 H19 120.064 1.50 -8B0 H18 N7 H19 119.872 1.63 -8B0 N11 N51 C10 112.104 1.50 -8B0 N11 N51 H20 122.711 2.50 -8B0 C10 N51 H20 125.186 1.50 -8B0 N51 N11 C6 103.666 1.50 -8B0 C6 O1 C2 115.727 1.50 +8B0 O1 C2 C3 122.885 1.50 +8B0 O1 C2 N7 109.594 1.50 +8B0 C3 C2 N7 127.521 1.50 +8B0 C4 C3 C2 121.987 3.00 +8B0 C4 C3 C8 119.001 3.00 +8B0 C2 C3 C8 119.012 1.50 +8B0 C5 C4 C15 112.017 2.58 +8B0 C5 C4 C13 110.911 3.00 +8B0 C5 C4 C3 109.066 3.00 +8B0 C15 C4 C13 110.218 3.00 +8B0 C15 C4 C3 108.926 3.00 +8B0 C13 C4 C3 109.982 3.00 +8B0 C10 C5 C6 104.574 1.50 +8B0 C10 C5 C4 131.581 3.00 +8B0 C6 C5 C4 123.845 3.00 +8B0 N11 C6 C5 113.240 1.50 +8B0 N11 C6 O1 120.069 1.50 +8B0 C5 C6 O1 126.691 1.50 +8B0 N51 C10 C12 121.486 1.50 +8B0 N51 C10 C5 106.701 1.50 +8B0 C12 C10 C5 131.813 1.50 +8B0 C10 C12 H1 109.472 1.50 +8B0 C10 C12 H2 109.472 1.50 +8B0 C10 C12 H3 109.472 1.50 +8B0 H1 C12 H2 109.401 1.50 +8B0 H1 C12 H3 109.401 1.50 +8B0 H2 C12 H3 109.401 1.50 +8B0 C4 C13 C14 113.226 3.00 +8B0 C4 C13 C34 113.226 3.00 +8B0 C4 C13 H4 109.325 1.50 +8B0 C14 C13 C34 110.590 1.91 +8B0 C14 C13 H4 107.442 1.84 +8B0 C34 C13 H4 107.442 1.84 +8B0 C13 C14 H5 109.562 1.50 +8B0 C13 C14 H6 109.562 1.50 +8B0 C13 C14 H7 109.562 1.50 +8B0 H5 C14 H6 109.348 1.81 +8B0 H5 C14 H7 109.348 1.81 +8B0 H6 C14 H7 109.348 1.81 +8B0 C20 C15 C4 120.505 3.00 +8B0 C20 C15 C16 118.989 1.50 +8B0 C4 C15 C16 120.505 3.00 +8B0 C15 C16 C17 121.951 1.50 +8B0 C15 C16 H8 118.749 1.50 +8B0 C17 C16 H8 119.300 1.50 +8B0 C18 C17 C16 119.002 1.50 +8B0 C18 C17 C33 120.126 1.50 +8B0 C16 C17 C33 120.872 1.50 +8B0 C32 C19 C20 120.516 2.79 +8B0 C32 C19 C18 120.704 1.50 +8B0 C20 C19 C18 118.780 1.50 +8B0 C39 C50 N53 180.000 3.00 +8B0 C40 C39 C32 120.859 1.50 +8B0 C40 C39 C50 118.011 1.50 +8B0 C32 C39 C50 121.130 1.50 +8B0 C41 C40 C39 119.784 1.50 +8B0 C41 C40 H9 120.019 1.50 +8B0 C39 C40 H9 120.196 1.50 +8B0 C42 C41 C40 119.988 1.50 +8B0 C42 C41 H10 120.061 1.50 +8B0 C40 C41 H10 119.951 1.50 +8B0 C41 C42 C43 120.028 1.50 +8B0 C41 C42 H11 120.047 1.50 +8B0 C43 C42 H11 119.925 1.50 +8B0 C42 C43 C32 121.175 1.50 +8B0 C42 C43 H12 119.585 1.50 +8B0 C32 C43 H12 119.240 1.50 +8B0 C43 C32 C39 118.165 1.50 +8B0 C43 C32 C19 119.313 1.91 +8B0 C39 C32 C19 122.521 1.57 +8B0 C19 C18 C17 120.874 1.50 +8B0 C19 C18 H13 119.307 1.50 +8B0 C17 C18 H13 119.819 1.50 +8B0 C17 C33 F48 112.985 1.80 +8B0 C17 C33 F47 112.985 1.80 +8B0 C17 C33 F46 112.985 1.80 +8B0 F48 C33 F47 105.767 3.00 +8B0 F48 C33 F46 105.767 3.00 +8B0 F47 C33 F46 105.767 3.00 +8B0 C19 C20 C15 120.404 3.00 +8B0 C19 C20 H14 119.861 1.50 +8B0 C15 C20 H14 119.735 1.50 +8B0 C13 C34 H15 109.562 1.50 +8B0 C13 C34 H16 109.562 1.50 +8B0 C13 C34 H17 109.562 1.50 +8B0 H15 C34 H16 109.348 1.81 +8B0 H15 C34 H17 109.348 1.81 +8B0 H16 C34 H17 109.348 1.81 +8B0 C3 C8 N9 180.000 3.00 +8B0 C2 N7 H18 120.116 1.96 +8B0 C2 N7 H19 120.116 1.96 +8B0 H18 N7 H19 119.768 3.00 +8B0 N11 N51 C10 113.577 1.50 +8B0 N11 N51 H20 121.398 3.00 +8B0 C10 N51 H20 125.025 3.00 +8B0 N51 N11 C6 101.909 1.50 +8B0 C6 O1 C2 115.413 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -256,38 +317,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8B0 sp2_sp2_12 N7 C2 C3 C8 0.000 5.0 2 -8B0 sp2_sp2_15 O1 C2 N7 H18 0.000 5.0 2 -8B0 sp2_sp2_2 N7 C2 O1 C6 180.000 5.0 2 -8B0 const_30 C15 C16 C17 C33 180.000 10.0 2 -8B0 const_27 C33 C17 C18 C19 180.000 10.0 2 -8B0 sp2_sp3_25 C18 C17 C33 F48 150.000 10.0 6 -8B0 sp2_sp2_5 C20 C19 C32 C43 180.000 5.0 2 -8B0 const_22 C17 C18 C19 C32 180.000 10.0 2 -8B0 const_19 C32 C19 C20 C15 180.000 10.0 2 -8B0 other_tor_1 N53 C50 C39 C40 90.000 10.0 1 -8B0 const_39 C50 C39 C40 C41 180.000 10.0 2 -8B0 const_58 C43 C32 C39 C50 180.000 10.0 2 -8B0 const_41 C39 C40 C41 C42 0.000 10.0 2 -8B0 const_45 C40 C41 C42 C43 0.000 10.0 2 -8B0 const_49 C41 C42 C43 C32 0.000 10.0 2 -8B0 const_53 C39 C32 C43 C42 0.000 10.0 2 -8B0 sp2_sp3_12 C8 C3 C4 C13 60.000 10.0 6 -8B0 other_tor_3 N9 C8 C3 C4 90.000 10.0 1 -8B0 sp2_sp3_6 C10 C5 C4 C13 60.000 10.0 6 -8B0 sp3_sp3_4 C14 C13 C4 C5 60.000 10.0 3 -8B0 sp2_sp3_20 C20 C15 C4 C13 -90.000 10.0 6 -8B0 const_sp2_sp2_9 C6 N11 N51 C10 0.000 5.0 2 -8B0 const_33 C10 C5 C6 N11 0.000 10.0 2 -8B0 const_sp2_sp2_3 C12 C10 C5 C6 180.000 5.0 2 -8B0 const_11 C5 C6 N11 N51 0.000 10.0 2 -8B0 sp2_sp2_4 N11 C6 O1 C2 180.000 5.0 2 -8B0 const_sp2_sp2_7 C12 C10 N51 N11 180.000 5.0 2 -8B0 sp2_sp3_13 N51 C10 C12 H1 150.000 10.0 6 -8B0 sp3_sp3_19 C14 C13 C34 H15 180.000 10.0 3 -8B0 sp3_sp3_13 C34 C13 C14 H5 60.000 10.0 3 -8B0 const_61 C20 C15 C16 C17 0.000 10.0 2 -8B0 const_15 C4 C15 C20 C19 180.000 10.0 2 +8B0 sp2_sp2_1 N7 C2 C3 C8 0.000 5.0 1 +8B0 sp2_sp2_2 O1 C2 N7 H18 0.000 5.0 2 +8B0 sp2_sp2_3 N7 C2 O1 C6 180.000 5.0 1 +8B0 const_0 C15 C16 C17 C33 180.000 0.0 1 +8B0 const_1 C33 C17 C18 C19 180.000 0.0 1 +8B0 sp2_sp3_1 C18 C17 C33 F48 150.000 20.0 6 +8B0 sp2_sp2_4 C20 C19 C32 C43 180.000 5.0 2 +8B0 const_2 C17 C18 C19 C32 180.000 0.0 1 +8B0 const_3 C32 C19 C20 C15 180.000 0.0 1 +8B0 const_4 C50 C39 C40 C41 180.000 0.0 1 +8B0 const_5 C43 C32 C39 C50 180.000 0.0 1 +8B0 const_6 C39 C40 C41 C42 0.000 0.0 1 +8B0 const_7 C40 C41 C42 C43 0.000 0.0 1 +8B0 const_8 C41 C42 C43 C32 0.000 0.0 1 +8B0 const_9 C39 C32 C43 C42 0.000 0.0 1 +8B0 sp2_sp3_2 C8 C3 C4 C13 60.000 20.0 6 +8B0 sp2_sp3_3 C10 C5 C4 C13 60.000 20.0 6 +8B0 sp3_sp3_1 C14 C13 C4 C5 60.000 10.0 3 +8B0 sp2_sp3_4 C20 C15 C4 C13 -90.000 20.0 6 +8B0 const_10 C6 N11 N51 C10 0.000 0.0 1 +8B0 const_11 C10 C5 C6 N11 0.000 0.0 1 +8B0 const_12 C12 C10 C5 C6 180.000 0.0 1 +8B0 const_13 C5 C6 N11 N51 0.000 0.0 1 +8B0 sp2_sp2_5 N11 C6 O1 C2 180.000 5.0 1 +8B0 const_14 C12 C10 N51 N11 180.000 0.0 1 +8B0 sp2_sp3_5 N51 C10 C12 H1 150.000 20.0 6 +8B0 sp3_sp3_2 C14 C13 C34 H15 180.000 10.0 3 +8B0 sp3_sp3_3 C34 C13 C14 H5 60.000 10.0 3 +8B0 const_15 C20 C15 C16 C17 0.000 0.0 1 +8B0 const_16 C4 C15 C20 C19 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -296,77 +356,109 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8B0 chir_1 C4 C5 C3 C15 positive -8B0 chir_2 C13 C4 C14 C34 both -8B0 chir_3 C33 F48 F47 F46 both +8B0 chir_1 C4 C5 C3 C15 positive +8B0 chir_2 C13 C4 C14 C34 both +8B0 chir_3 C33 F48 F47 F46 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8B0 plan-1 C15 0.020 -8B0 plan-1 C16 0.020 -8B0 plan-1 C17 0.020 -8B0 plan-1 C18 0.020 -8B0 plan-1 C19 0.020 -8B0 plan-1 C20 0.020 -8B0 plan-1 C32 0.020 -8B0 plan-1 C33 0.020 -8B0 plan-1 C4 0.020 -8B0 plan-1 H13 0.020 -8B0 plan-1 H14 0.020 -8B0 plan-1 H8 0.020 -8B0 plan-2 C19 0.020 -8B0 plan-2 C32 0.020 -8B0 plan-2 C39 0.020 -8B0 plan-2 C40 0.020 -8B0 plan-2 C41 0.020 -8B0 plan-2 C42 0.020 -8B0 plan-2 C43 0.020 -8B0 plan-2 C50 0.020 -8B0 plan-2 H10 0.020 -8B0 plan-2 H11 0.020 -8B0 plan-2 H12 0.020 -8B0 plan-2 H9 0.020 -8B0 plan-3 C10 0.020 -8B0 plan-3 C12 0.020 -8B0 plan-3 C4 0.020 -8B0 plan-3 C5 0.020 -8B0 plan-3 C6 0.020 -8B0 plan-3 H20 0.020 -8B0 plan-3 N11 0.020 -8B0 plan-3 N51 0.020 -8B0 plan-3 O1 0.020 -8B0 plan-4 C2 0.020 -8B0 plan-4 C3 0.020 -8B0 plan-4 N7 0.020 -8B0 plan-4 O1 0.020 -8B0 plan-5 C2 0.020 -8B0 plan-5 C3 0.020 -8B0 plan-5 C4 0.020 -8B0 plan-5 C8 0.020 -8B0 plan-6 C2 0.020 -8B0 plan-6 H18 0.020 -8B0 plan-6 H19 0.020 -8B0 plan-6 N7 0.020 +8B0 plan-1 C15 0.020 +8B0 plan-1 C16 0.020 +8B0 plan-1 C17 0.020 +8B0 plan-1 C18 0.020 +8B0 plan-1 C19 0.020 +8B0 plan-1 C20 0.020 +8B0 plan-1 C32 0.020 +8B0 plan-1 C33 0.020 +8B0 plan-1 C4 0.020 +8B0 plan-1 H13 0.020 +8B0 plan-1 H14 0.020 +8B0 plan-1 H8 0.020 +8B0 plan-2 C19 0.020 +8B0 plan-2 C32 0.020 +8B0 plan-2 C39 0.020 +8B0 plan-2 C40 0.020 +8B0 plan-2 C41 0.020 +8B0 plan-2 C42 0.020 +8B0 plan-2 C43 0.020 +8B0 plan-2 C50 0.020 +8B0 plan-2 H10 0.020 +8B0 plan-2 H11 0.020 +8B0 plan-2 H12 0.020 +8B0 plan-2 H9 0.020 +8B0 plan-3 C10 0.020 +8B0 plan-3 C12 0.020 +8B0 plan-3 C4 0.020 +8B0 plan-3 C5 0.020 +8B0 plan-3 C6 0.020 +8B0 plan-3 H20 0.020 +8B0 plan-3 N11 0.020 +8B0 plan-3 N51 0.020 +8B0 plan-3 O1 0.020 +8B0 plan-4 C2 0.020 +8B0 plan-4 C3 0.020 +8B0 plan-4 N7 0.020 +8B0 plan-4 O1 0.020 +8B0 plan-5 C2 0.020 +8B0 plan-5 C3 0.020 +8B0 plan-5 C4 0.020 +8B0 plan-5 C8 0.020 +8B0 plan-6 C2 0.020 +8B0 plan-6 H18 0.020 +8B0 plan-6 H19 0.020 +8B0 plan-6 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8B0 ring-1 C2 NO +8B0 ring-1 C3 NO +8B0 ring-1 C4 NO +8B0 ring-1 C5 NO +8B0 ring-1 C6 NO +8B0 ring-1 O1 NO +8B0 ring-2 C15 YES +8B0 ring-2 C16 YES +8B0 ring-2 C17 YES +8B0 ring-2 C19 YES +8B0 ring-2 C18 YES +8B0 ring-2 C20 YES +8B0 ring-3 C39 YES +8B0 ring-3 C40 YES +8B0 ring-3 C41 YES +8B0 ring-3 C42 YES +8B0 ring-3 C43 YES +8B0 ring-3 C32 YES +8B0 ring-4 C5 YES +8B0 ring-4 C6 YES +8B0 ring-4 C10 YES +8B0 ring-4 N51 YES +8B0 ring-4 N11 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8B0 InChI InChI 1.03 InChI=1S/C25H20F3N5O/c1-13(2)24(20(12-30)22(31)34-23-21(24)14(3)32-33-23)17-8-16(9-18(10-17)25(26,27)28)19-7-5-4-6-15(19)11-29/h4-10,13H,31H2,1-3H3,(H,32,33)/t24-/m0/s1 -8B0 InChIKey InChI 1.03 ZYSRKKYQJKRKDR-DEOSSOPVSA-N -8B0 SMILES_CANONICAL CACTVS 3.385 CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3C#N)C(=C(N)Oc4n[nH]c(C)c14)C#N -8B0 SMILES CACTVS 3.385 CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3C#N)C(=C(N)Oc4n[nH]c(C)c14)C#N -8B0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)C(F)(F)F)c4ccccc4C#N)C(C)C)C#N)N -8B0 SMILES "OpenEye OEToolkits" 2.0.6 Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)C(F)(F)F)c4ccccc4C#N)C(C)C)C#N)N +8B0 InChI InChI 1.03 "InChI=1S/C25H20F3N5O/c1-13(2)24(20(12-30)22(31)34-23-21(24)14(3)32-33-23)17-8-16(9-18(10-17)25(26,27)28)19-7-5-4-6-15(19)11-29/h4-10,13H,31H2,1-3H3,(H,32,33)/t24-/m0/s1" +8B0 InChIKey InChI 1.03 ZYSRKKYQJKRKDR-DEOSSOPVSA-N +8B0 SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3C#N)C(=C(N)Oc4n[nH]c(C)c14)C#N" +8B0 SMILES CACTVS 3.385 "CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3C#N)C(=C(N)Oc4n[nH]c(C)c14)C#N" +8B0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)C(F)(F)F)c4ccccc4C#N)C(C)C)C#N)N" +8B0 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)C(F)(F)F)c4ccccc4C#N)C(C)C)C#N)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8B0 acedrg 243 "dictionary generator" -8B0 acedrg_database 11 "data source" -8B0 rdkit 2017.03.2 "Chemoinformatics tool" -8B0 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8B0 acedrg 326 "dictionary generator" +8B0 acedrg_database 12 "data source" +8B0 rdkit 2023.03.3 "Chemoinformatics tool" +8B0 servalcat 0.4.120 'optimization tool' diff --git a/8/8B3.cif b/8/8B3.cif index 72b9b84bf..b06223d5f 100644 --- a/8/8B3.cif +++ b/8/8B3.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,138 +7,198 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8B3 8B3 "(4~{S})-6-azanyl-4-[3-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile" NON-POLYMER 53 33 . -# +8B3 8B3 "(4~{S})-6-azanyl-4-[3-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile" NON-POLYMER 53 33 . + data_comp_8B3 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8B3 C2 C CR6 0 30.464 41.044 20.960 -8B3 C3 C CR6 0 30.774 42.259 20.338 -8B3 C4 C CT 0 30.342 43.624 20.900 -8B3 C5 C CR56 0 29.854 43.438 22.314 -8B3 C6 C CR56 0 29.613 42.151 22.800 -8B3 N11 N NRD5 0 29.210 42.186 24.053 -8B3 C12 C CH3 0 29.667 45.773 23.467 -8B3 C13 C CH1 0 29.144 44.100 19.999 -8B3 C14 C CH3 0 28.527 45.439 20.403 -8B3 C15 C CR6 0 31.604 44.542 20.852 -8B3 C16 C CR16 0 31.803 45.525 19.881 -8B3 C17 C CR6 0 32.943 46.323 19.852 -8B3 C18 C CR16 0 33.934 46.102 20.804 -8B3 C19 C CR6 0 33.782 45.111 21.778 -8B3 C20 C CR16 0 32.624 44.333 21.785 -8B3 F50 F F 0 33.468 45.618 24.566 -8B3 C39 C CR6 0 34.663 45.141 24.145 -8B3 C40 C CR16 0 35.645 44.934 25.094 -8B3 C41 C CR16 0 36.867 44.449 24.681 -8B3 C42 C CR16 0 37.095 44.180 23.347 -8B3 C43 C CR16 0 36.095 44.396 22.410 -8B3 C32 C CR6 0 34.841 44.888 22.789 -8B3 C33 C CT 0 33.109 47.383 18.805 -8B3 F48 F F 0 33.651 46.915 17.685 -8B3 F47 F F 0 33.889 48.390 19.191 -8B3 F46 F F 0 31.960 47.946 18.443 -8B3 C34 C CH3 0 28.000 43.095 19.835 -8B3 C8 C CSP 0 31.499 42.214 19.124 -8B3 N9 N NSP 0 32.053 42.146 18.119 -8B3 N7 N NH2 0 30.782 39.811 20.552 -8B3 C10 C CR5 0 29.591 44.291 23.364 -8B3 N51 N NR5 0 29.199 43.508 24.387 -8B3 O1 O O2 0 29.751 40.971 22.122 -8B3 H2 H H 0 28.824 46.161 23.191 -8B3 H3 H H 0 30.375 46.104 22.897 -8B3 H4 H H 0 29.850 46.024 24.384 -8B3 H5 H H 0 29.488 44.232 19.085 -8B3 H6 H H 0 29.221 46.072 20.649 -8B3 H7 H H 0 27.931 45.307 21.160 -8B3 H8 H H 0 28.018 45.798 19.655 -8B3 H9 H H 0 31.130 45.675 19.236 -8B3 H10 H H 0 34.721 46.624 20.803 -8B3 H11 H H 0 32.530 43.666 22.443 -8B3 H12 H H 0 35.480 45.120 26.001 -8B3 H13 H H 0 37.548 44.302 25.314 -8B3 H14 H H 0 37.934 43.849 23.071 -8B3 H15 H H 0 36.259 44.209 21.501 -8B3 H16 H H 0 27.765 42.708 20.694 -8B3 H17 H H 0 28.267 42.386 19.225 -8B3 H18 H H 0 27.219 43.547 19.469 -8B3 H19 H H 0 31.224 39.279 21.077 -8B3 H20 H H 0 30.547 39.540 19.762 -8B3 H22 H H 0 28.957 43.801 25.198 +8B3 C2 C1 C CR6 0 30.370 41.122 20.920 +8B3 C3 C2 C CR6 0 30.676 42.304 20.305 +8B3 C4 C3 C CT 0 30.257 43.691 20.884 +8B3 C5 C4 C CR56 0 29.839 43.509 22.331 +8B3 C6 C5 C CR56 0 29.635 42.221 22.843 +8B3 N11 N1 N N20 0 29.298 42.197 24.120 +8B3 C12 C6 C CH3 0 29.621 45.805 23.600 +8B3 C13 C7 C CH1 0 28.987 44.148 20.025 +8B3 C14 C8 C CH3 0 28.458 45.584 20.279 +8B3 C15 C9 C CR6 0 31.576 44.524 20.776 +8B3 C16 C10 C CR16 0 31.885 45.410 19.740 +8B3 C17 C11 C CR6 0 33.080 46.119 19.689 +8B3 C18 C12 C CR16 0 34.033 45.895 20.675 +8B3 C19 C13 C CR6 0 33.770 45.049 21.757 +8B3 C20 C14 C CR16 0 32.568 44.331 21.743 +8B3 F50 F1 F F 0 33.228 44.819 24.579 +8B3 C39 C15 C CR6 0 34.514 44.724 24.168 +8B3 C40 C16 C CR16 0 35.459 44.527 25.152 +8B3 C41 C17 C CR16 0 36.778 44.429 24.792 +8B3 C42 C18 C CR16 0 37.137 44.523 23.473 +8B3 C43 C19 C CR16 0 36.175 44.737 22.500 +8B3 C32 C20 C CR6 0 34.807 44.793 22.806 +8B3 C33 C21 C CT 0 33.365 47.074 18.567 +8B3 F48 F2 F F 0 33.983 46.499 17.552 +8B3 F47 F3 F F 0 34.123 48.104 18.912 +8B3 F46 F4 F F 0 32.286 47.644 18.052 +8B3 C34 C22 C CH3 0 27.749 43.205 19.991 +8B3 C8 C23 C CSP 0 31.358 42.252 19.060 +8B3 N9 N2 N NSP 0 31.907 42.210 18.058 +8B3 N7 N3 N NH2 0 30.550 39.876 20.458 +8B3 C10 C24 C CR5 0 29.590 44.330 23.416 +8B3 N51 N4 N NH1 0 29.272 43.517 24.442 +8B3 O1 O1 O O 0 29.798 41.046 22.165 +8B3 H2 H2 H H 0 28.754 46.176 23.384 +8B3 H3 H3 H H 0 30.289 46.189 23.016 +8B3 H4 H4 H H 0 29.840 46.012 24.519 +8B3 H5 H5 H H 0 29.279 44.176 19.078 +8B3 H6 H6 H H 0 29.203 46.189 20.420 +8B3 H7 H7 H H 0 27.887 45.595 21.067 +8B3 H8 H8 H H 0 27.947 45.886 19.508 +8B3 H9 H9 H H 0 31.251 45.551 19.062 +8B3 H10 H10 H H 0 34.841 46.380 20.656 +8B3 H11 H11 H H 0 32.400 43.726 22.455 +8B3 H12 H12 H H 0 35.197 44.464 26.054 +8B3 H13 H13 H H 0 37.437 44.295 25.454 +8B3 H14 H14 H H 0 38.045 44.455 23.226 +8B3 H15 H15 H H 0 36.444 44.779 21.597 +8B3 H16 H16 H H 0 27.094 43.541 19.354 +8B3 H17 H17 H H 0 27.346 43.156 20.874 +8B3 H18 H18 H H 0 28.018 42.315 19.713 +8B3 H19 H19 H H 0 30.322 39.185 20.942 +8B3 H20 H20 H H 0 30.890 39.735 19.669 +8B3 H22 H22 H H 0 29.063 43.786 25.250 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8B3 C2 C[6](O[6]C[5a,6])(C[6]C[6]C)(NHH){1|C<4>,1|N<2>,2|C<3>} +8B3 C3 C[6](C[6]C[5a,6]C[6a]C)(C[6]O[6]N)(CN){4|C<3>} +8B3 C4 C[6](C[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]C)(CCCH){1|C<4>,1|N<2>,1|O<2>,2|C<3>,2|H<1>,2|N<3>} +8B3 C5 C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]C)(C[5a]N[5a]C){1|C<2>,1|H<1>,3|C<3>} +8B3 C6 C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(O[6]C[6]){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +8B3 N11 N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H){1|C<3>,2|C<4>} +8B3 C12 C(C[5a]C[5a,6]N[5a])(H)3 +8B3 C13 C(C[6]C[5a,6]C[6a]C[6])(CH3)2(H) +8B3 C14 C(CC[6]CH)(H)3 +8B3 C15 C[6a](C[6]C[5a,6]C[6]C)(C[6a]C[6a]H)2{1|C<2>,1|C<4>,5|C<3>} +8B3 C16 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]C)(H){1|C<4>,2|H<1>,3|C<3>} +8B3 C17 C[6a](C[6a]C[6a]H)2(CF3){1|C<4>,2|C<3>} +8B3 C18 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +8B3 C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|F<1>,1|H<1>,2|C<4>,3|C<3>} +8B3 C20 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]2)(H){1|C<4>,2|H<1>,5|C<3>} +8B3 F50 F(C[6a]C[6a]2) +8B3 C39 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(F){2|H<1>,3|C<3>} +8B3 C40 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +8B3 C41 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|F<1>,1|H<1>} +8B3 C42 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +8B3 C43 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|F<1>,1|H<1>,3|C<3>} +8B3 C32 C[6a](C[6a]C[6a]2)(C[6a]C[6a]F)(C[6a]C[6a]H){3|C<3>,4|H<1>} +8B3 C33 C(C[6a]C[6a]2)(F)3 +8B3 F48 F(CC[6a]FF) +8B3 F47 F(CC[6a]FF) +8B3 F46 F(CC[6a]FF) +8B3 C34 C(CC[6]CH)(H)3 +8B3 C8 C(C[6]C[6]2)(N) +8B3 N9 N(CC[6]) +8B3 N7 N(C[6]C[6]O[6])(H)2 +8B3 C10 C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3){1|C<4>,1|O<2>,2|C<3>} +8B3 N51 N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<4>,1|O<2>} +8B3 O1 O[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]N){1|C<2>,1|C<3>,1|C<4>,1|N<3>} +8B3 H2 H(CC[5a]HH) +8B3 H3 H(CC[5a]HH) +8B3 H4 H(CC[5a]HH) +8B3 H5 H(CC[6]CC) +8B3 H6 H(CCHH) +8B3 H7 H(CCHH) +8B3 H8 H(CCHH) +8B3 H9 H(C[6a]C[6a]2) +8B3 H10 H(C[6a]C[6a]2) +8B3 H11 H(C[6a]C[6a]2) +8B3 H12 H(C[6a]C[6a]2) +8B3 H13 H(C[6a]C[6a]2) +8B3 H14 H(C[6a]C[6a]2) +8B3 H15 H(C[6a]C[6a]2) +8B3 H16 H(CCHH) +8B3 H17 H(CCHH) +8B3 H18 H(CCHH) +8B3 H19 H(NC[6]H) +8B3 H20 H(NC[6]H) +8B3 H22 H(N[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8B3 C33 F46 SINGLE n 1.329 0.0183 1.329 0.0183 -8B3 C8 N9 TRIPLE n 1.149 0.0200 1.149 0.0200 -8B3 C33 F48 SINGLE n 1.329 0.0183 1.329 0.0183 -8B3 C33 F47 SINGLE n 1.329 0.0183 1.329 0.0183 -8B3 C17 C33 SINGLE n 1.495 0.0100 1.495 0.0100 -8B3 C3 C8 SINGLE n 1.413 0.0100 1.413 0.0100 -8B3 C16 C17 DOUBLE y 1.386 0.0100 1.386 0.0100 -8B3 C17 C18 SINGLE y 1.388 0.0100 1.388 0.0100 -8B3 C15 C16 SINGLE y 1.387 0.0100 1.387 0.0100 -8B3 C2 N7 SINGLE n 1.337 0.0100 1.337 0.0100 -8B3 C2 C3 DOUBLE n 1.373 0.0200 1.373 0.0200 -8B3 C3 C4 SINGLE n 1.510 0.0182 1.510 0.0182 -8B3 C13 C34 SINGLE n 1.522 0.0129 1.522 0.0129 -8B3 C13 C14 SINGLE n 1.522 0.0129 1.522 0.0129 -8B3 C4 C13 SINGLE n 1.540 0.0145 1.540 0.0145 -8B3 C2 O1 SINGLE n 1.362 0.0100 1.362 0.0100 -8B3 C18 C19 DOUBLE y 1.395 0.0100 1.395 0.0100 -8B3 C4 C15 SINGLE n 1.547 0.0100 1.547 0.0100 -8B3 C4 C5 SINGLE n 1.500 0.0100 1.500 0.0100 -8B3 C15 C20 DOUBLE y 1.389 0.0100 1.389 0.0100 -8B3 C6 O1 SINGLE n 1.368 0.0100 1.368 0.0100 -8B3 C19 C20 SINGLE y 1.392 0.0100 1.392 0.0100 -8B3 C19 C32 SINGLE n 1.481 0.0109 1.481 0.0109 -8B3 C5 C6 SINGLE y 1.396 0.0200 1.396 0.0200 -8B3 C5 C10 DOUBLE y 1.381 0.0187 1.381 0.0187 -8B3 C43 C32 SINGLE y 1.396 0.0100 1.396 0.0100 -8B3 C42 C43 DOUBLE y 1.384 0.0100 1.384 0.0100 -8B3 C6 N11 DOUBLE y 1.314 0.0100 1.314 0.0100 -8B3 C39 C32 DOUBLE y 1.386 0.0100 1.386 0.0100 -8B3 C12 C10 SINGLE n 1.487 0.0100 1.487 0.0100 -8B3 C10 N51 SINGLE y 1.348 0.0100 1.348 0.0100 -8B3 C41 C42 SINGLE y 1.376 0.0124 1.376 0.0124 -8B3 N11 N51 SINGLE y 1.361 0.0100 1.361 0.0100 -8B3 F50 C39 SINGLE n 1.353 0.0112 1.353 0.0112 -8B3 C39 C40 SINGLE y 1.377 0.0100 1.377 0.0100 -8B3 C40 C41 DOUBLE y 1.373 0.0120 1.373 0.0120 -8B3 C12 H2 SINGLE n 1.089 0.0100 0.968 0.0120 -8B3 C12 H3 SINGLE n 1.089 0.0100 0.968 0.0120 -8B3 C12 H4 SINGLE n 1.089 0.0100 0.968 0.0120 -8B3 C13 H5 SINGLE n 1.089 0.0100 0.988 0.0188 -8B3 C14 H6 SINGLE n 1.089 0.0100 0.973 0.0146 -8B3 C14 H7 SINGLE n 1.089 0.0100 0.973 0.0146 -8B3 C14 H8 SINGLE n 1.089 0.0100 0.973 0.0146 -8B3 C16 H9 SINGLE n 1.082 0.0130 0.946 0.0100 -8B3 C18 H10 SINGLE n 1.082 0.0130 0.944 0.0200 -8B3 C20 H11 SINGLE n 1.082 0.0130 0.942 0.0177 -8B3 C40 H12 SINGLE n 1.082 0.0130 0.941 0.0154 -8B3 C41 H13 SINGLE n 1.082 0.0130 0.941 0.0200 -8B3 C42 H14 SINGLE n 1.082 0.0130 0.943 0.0180 -8B3 C43 H15 SINGLE n 1.082 0.0130 0.942 0.0163 -8B3 C34 H16 SINGLE n 1.089 0.0100 0.973 0.0146 -8B3 C34 H17 SINGLE n 1.089 0.0100 0.973 0.0146 -8B3 C34 H18 SINGLE n 1.089 0.0100 0.973 0.0146 -8B3 N7 H19 SINGLE n 1.016 0.0100 0.868 0.0193 -8B3 N7 H20 SINGLE n 1.016 0.0100 0.868 0.0193 -8B3 N51 H22 SINGLE n 1.016 0.0100 0.896 0.0200 +8B3 C33 F46 SINGLE n 1.323 0.0200 1.323 0.0200 +8B3 C8 N9 TRIPLE n 1.144 0.0144 1.144 0.0144 +8B3 C33 F48 SINGLE n 1.323 0.0200 1.323 0.0200 +8B3 C33 F47 SINGLE n 1.323 0.0200 1.323 0.0200 +8B3 C17 C33 SINGLE n 1.495 0.0100 1.495 0.0100 +8B3 C3 C8 SINGLE n 1.416 0.0100 1.416 0.0100 +8B3 C16 C17 DOUBLE y 1.390 0.0100 1.390 0.0100 +8B3 C17 C18 SINGLE y 1.390 0.0100 1.390 0.0100 +8B3 C15 C16 SINGLE y 1.390 0.0100 1.390 0.0100 +8B3 C2 N7 SINGLE n 1.336 0.0100 1.336 0.0100 +8B3 C2 C3 DOUBLE n 1.358 0.0100 1.358 0.0100 +8B3 C3 C4 SINGLE n 1.522 0.0165 1.522 0.0165 +8B3 C13 C34 SINGLE n 1.526 0.0167 1.526 0.0167 +8B3 C13 C14 SINGLE n 1.526 0.0167 1.526 0.0167 +8B3 C4 C13 SINGLE n 1.542 0.0152 1.542 0.0152 +8B3 C2 O1 SINGLE n 1.368 0.0100 1.368 0.0100 +8B3 C18 C19 DOUBLE y 1.396 0.0100 1.396 0.0100 +8B3 C4 C15 SINGLE n 1.543 0.0100 1.543 0.0100 +8B3 C4 C5 SINGLE n 1.505 0.0100 1.505 0.0100 +8B3 C15 C20 DOUBLE y 1.391 0.0100 1.391 0.0100 +8B3 C6 O1 SINGLE n 1.367 0.0100 1.367 0.0100 +8B3 C19 C20 SINGLE y 1.396 0.0100 1.396 0.0100 +8B3 C19 C32 SINGLE n 1.484 0.0106 1.484 0.0106 +8B3 C5 C6 SINGLE y 1.395 0.0200 1.395 0.0200 +8B3 C5 C10 DOUBLE y 1.379 0.0100 1.379 0.0100 +8B3 C43 C32 SINGLE y 1.397 0.0100 1.397 0.0100 +8B3 C42 C43 DOUBLE y 1.385 0.0100 1.385 0.0100 +8B3 C6 N11 DOUBLE y 1.320 0.0100 1.320 0.0100 +8B3 C39 C32 DOUBLE y 1.387 0.0100 1.387 0.0100 +8B3 C12 C10 SINGLE n 1.486 0.0100 1.486 0.0100 +8B3 C10 N51 SINGLE y 1.348 0.0100 1.348 0.0100 +8B3 C41 C42 SINGLE y 1.376 0.0151 1.376 0.0151 +8B3 N11 N51 SINGLE y 1.361 0.0100 1.361 0.0100 +8B3 F50 C39 SINGLE n 1.353 0.0161 1.353 0.0161 +8B3 C39 C40 SINGLE y 1.378 0.0100 1.378 0.0100 +8B3 C40 C41 DOUBLE y 1.374 0.0120 1.374 0.0120 +8B3 C12 H2 SINGLE n 1.092 0.0100 0.967 0.0110 +8B3 C12 H3 SINGLE n 1.092 0.0100 0.967 0.0110 +8B3 C12 H4 SINGLE n 1.092 0.0100 0.967 0.0110 +8B3 C13 H5 SINGLE n 1.092 0.0100 0.992 0.0178 +8B3 C14 H6 SINGLE n 1.092 0.0100 0.972 0.0156 +8B3 C14 H7 SINGLE n 1.092 0.0100 0.972 0.0156 +8B3 C14 H8 SINGLE n 1.092 0.0100 0.972 0.0156 +8B3 C16 H9 SINGLE n 1.085 0.0150 0.941 0.0130 +8B3 C18 H10 SINGLE n 1.085 0.0150 0.943 0.0173 +8B3 C20 H11 SINGLE n 1.085 0.0150 0.950 0.0100 +8B3 C40 H12 SINGLE n 1.085 0.0150 0.942 0.0161 +8B3 C41 H13 SINGLE n 1.085 0.0150 0.944 0.0200 +8B3 C42 H14 SINGLE n 1.085 0.0150 0.943 0.0175 +8B3 C43 H15 SINGLE n 1.085 0.0150 0.943 0.0157 +8B3 C34 H16 SINGLE n 1.092 0.0100 0.972 0.0156 +8B3 C34 H17 SINGLE n 1.092 0.0100 0.972 0.0156 +8B3 C34 H18 SINGLE n 1.092 0.0100 0.972 0.0156 +8B3 N7 H19 SINGLE n 1.013 0.0120 0.872 0.0200 +8B3 N7 H20 SINGLE n 1.013 0.0120 0.872 0.0200 +8B3 N51 H22 SINGLE n 1.013 0.0120 0.877 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -147,102 +206,103 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8B3 N7 C2 C3 127.668 1.50 -8B3 N7 C2 O1 109.961 1.50 -8B3 C3 C2 O1 122.371 1.50 -8B3 C8 C3 C2 118.787 1.50 -8B3 C8 C3 C4 119.591 2.34 -8B3 C2 C3 C4 121.623 3.00 -8B3 C3 C4 C13 110.115 2.66 -8B3 C3 C4 C15 111.501 2.34 -8B3 C3 C4 C5 110.054 2.92 -8B3 C13 C4 C15 110.263 2.03 -8B3 C13 C4 C5 111.002 2.24 -8B3 C15 C4 C5 112.967 1.87 -8B3 C4 C5 C6 121.895 2.35 -8B3 C4 C5 C10 130.562 2.34 -8B3 C6 C5 C10 107.543 1.55 -8B3 O1 C6 C5 129.470 1.70 -8B3 O1 C6 N11 121.641 1.50 -8B3 C5 C6 N11 108.889 2.33 -8B3 C6 N11 N51 103.666 1.50 -8B3 C10 C12 H2 109.478 1.50 -8B3 C10 C12 H3 109.478 1.50 -8B3 C10 C12 H4 109.478 1.50 -8B3 H2 C12 H3 109.368 1.50 -8B3 H2 C12 H4 109.368 1.50 -8B3 H3 C12 H4 109.368 1.50 -8B3 C34 C13 C14 110.284 1.50 -8B3 C34 C13 C4 113.198 2.74 -8B3 C34 C13 H5 107.250 1.50 -8B3 C14 C13 C4 113.198 2.74 -8B3 C14 C13 H5 107.250 1.50 -8B3 C4 C13 H5 109.342 1.50 -8B3 C13 C14 H6 109.595 1.50 -8B3 C13 C14 H7 109.595 1.50 -8B3 C13 C14 H8 109.595 1.50 -8B3 H6 C14 H7 109.356 1.50 -8B3 H6 C14 H8 109.356 1.50 -8B3 H7 C14 H8 109.356 1.50 -8B3 C16 C15 C4 120.466 1.78 -8B3 C16 C15 C20 119.067 1.50 -8B3 C4 C15 C20 120.466 1.78 -8B3 C17 C16 C15 121.968 1.50 -8B3 C17 C16 H9 119.270 1.50 -8B3 C15 C16 H9 118.762 1.50 -8B3 C33 C17 C16 120.488 1.50 -8B3 C33 C17 C18 120.482 1.50 -8B3 C16 C17 C18 119.031 1.50 -8B3 C17 C18 C19 120.844 1.50 -8B3 C17 C18 H10 119.844 1.50 -8B3 C19 C18 H10 119.312 1.50 -8B3 C18 C19 C20 118.808 1.50 -8B3 C18 C19 C32 120.502 1.50 -8B3 C20 C19 C32 120.690 1.52 -8B3 C15 C20 C19 120.281 1.53 -8B3 C15 C20 H11 119.861 1.50 -8B3 C19 C20 H11 119.858 1.50 -8B3 C32 C39 F50 118.593 1.50 -8B3 C32 C39 C40 123.375 1.50 -8B3 F50 C39 C40 118.032 1.50 -8B3 C39 C40 C41 118.475 1.50 -8B3 C39 C40 H12 120.555 1.50 -8B3 C41 C40 H12 120.970 1.50 -8B3 C42 C41 C40 120.532 1.50 -8B3 C42 C41 H13 119.891 1.50 -8B3 C40 C41 H13 119.577 1.50 -8B3 C43 C42 C41 120.531 1.50 -8B3 C43 C42 H14 119.683 1.50 -8B3 C41 C42 H14 119.786 1.50 -8B3 C32 C43 C42 121.054 1.50 -8B3 C32 C43 H15 119.194 1.50 -8B3 C42 C43 H15 119.752 1.50 -8B3 C19 C32 C43 120.789 1.53 -8B3 C19 C32 C39 123.179 1.50 -8B3 C43 C32 C39 116.032 1.50 -8B3 F46 C33 F48 105.974 1.50 -8B3 F46 C33 F47 105.974 1.50 -8B3 F46 C33 C17 112.813 1.50 -8B3 F48 C33 F47 105.974 1.50 -8B3 F48 C33 C17 112.813 1.50 -8B3 F47 C33 C17 112.813 1.50 -8B3 C13 C34 H16 109.595 1.50 -8B3 C13 C34 H17 109.595 1.50 -8B3 C13 C34 H18 109.595 1.50 -8B3 H16 C34 H17 109.356 1.50 -8B3 H16 C34 H18 109.356 1.50 -8B3 H17 C34 H18 109.356 1.50 -8B3 N9 C8 C3 177.512 1.74 -8B3 C2 N7 H19 120.064 1.50 -8B3 C2 N7 H20 120.064 1.50 -8B3 H19 N7 H20 119.872 1.63 -8B3 C5 C10 C12 129.337 1.75 -8B3 C5 C10 N51 107.798 1.64 -8B3 C12 C10 N51 122.865 1.50 -8B3 C10 N51 N11 112.104 1.50 -8B3 C10 N51 H22 125.186 1.50 -8B3 N11 N51 H22 122.711 2.50 -8B3 C2 O1 C6 115.727 1.50 +8B3 N7 C2 C3 127.521 1.50 +8B3 N7 C2 O1 109.594 1.50 +8B3 C3 C2 O1 122.885 1.50 +8B3 C8 C3 C2 119.012 1.50 +8B3 C8 C3 C4 119.001 3.00 +8B3 C2 C3 C4 121.987 3.00 +8B3 C3 C4 C13 109.982 3.00 +8B3 C3 C4 C15 108.926 3.00 +8B3 C3 C4 C5 109.066 3.00 +8B3 C13 C4 C15 110.218 3.00 +8B3 C13 C4 C5 110.911 3.00 +8B3 C15 C4 C5 112.017 2.58 +8B3 C4 C5 C6 123.845 3.00 +8B3 C4 C5 C10 131.581 3.00 +8B3 C6 C5 C10 104.574 1.50 +8B3 O1 C6 C5 126.691 1.50 +8B3 O1 C6 N11 120.069 1.50 +8B3 C5 C6 N11 113.240 1.50 +8B3 C6 N11 N51 101.909 1.50 +8B3 C10 C12 H2 109.472 1.50 +8B3 C10 C12 H3 109.472 1.50 +8B3 C10 C12 H4 109.472 1.50 +8B3 H2 C12 H3 109.401 1.50 +8B3 H2 C12 H4 109.401 1.50 +8B3 H3 C12 H4 109.401 1.50 +8B3 C34 C13 C14 110.590 1.91 +8B3 C34 C13 C4 113.226 3.00 +8B3 C34 C13 H5 107.442 1.84 +8B3 C14 C13 C4 113.226 3.00 +8B3 C14 C13 H5 107.442 1.84 +8B3 C4 C13 H5 109.325 1.50 +8B3 C13 C14 H6 109.562 1.50 +8B3 C13 C14 H7 109.562 1.50 +8B3 C13 C14 H8 109.562 1.50 +8B3 H6 C14 H7 109.348 1.81 +8B3 H6 C14 H8 109.348 1.81 +8B3 H7 C14 H8 109.348 1.81 +8B3 C16 C15 C4 120.505 3.00 +8B3 C16 C15 C20 118.989 1.50 +8B3 C4 C15 C20 120.505 3.00 +8B3 C17 C16 C15 121.951 1.50 +8B3 C17 C16 H9 119.300 1.50 +8B3 C15 C16 H9 118.749 1.50 +8B3 C33 C17 C16 120.872 1.50 +8B3 C33 C17 C18 120.126 1.50 +8B3 C16 C17 C18 119.002 1.50 +8B3 C17 C18 C19 120.874 1.50 +8B3 C17 C18 H10 119.819 1.50 +8B3 C19 C18 H10 119.307 1.50 +8B3 C18 C19 C20 118.780 1.50 +8B3 C18 C19 C32 120.279 1.50 +8B3 C20 C19 C32 120.941 2.79 +8B3 C15 C20 C19 120.404 3.00 +8B3 C15 C20 H11 119.735 1.50 +8B3 C19 C20 H11 119.861 1.50 +8B3 C32 C39 F50 118.587 1.50 +8B3 C32 C39 C40 123.669 1.50 +8B3 F50 C39 C40 117.744 1.50 +8B3 C39 C40 C41 118.531 1.50 +8B3 C39 C40 H12 120.379 2.35 +8B3 C41 C40 H12 121.090 1.50 +8B3 C42 C41 C40 120.384 1.50 +8B3 C42 C41 H13 119.977 1.50 +8B3 C40 C41 H13 119.639 1.50 +8B3 C43 C42 C41 120.351 1.50 +8B3 C43 C42 H14 119.763 1.50 +8B3 C41 C42 H14 119.886 1.50 +8B3 C32 C43 C42 121.382 1.50 +8B3 C32 C43 H15 119.052 1.50 +8B3 C42 C43 H15 119.566 1.50 +8B3 C19 C32 C43 121.694 1.50 +8B3 C19 C32 C39 122.622 1.50 +8B3 C43 C32 C39 115.684 1.50 +8B3 F46 C33 F48 105.767 3.00 +8B3 F46 C33 F47 105.767 3.00 +8B3 F46 C33 C17 112.985 1.80 +8B3 F48 C33 F47 105.767 3.00 +8B3 F48 C33 C17 112.985 1.80 +8B3 F47 C33 C17 112.985 1.80 +8B3 C13 C34 H16 109.562 1.50 +8B3 C13 C34 H17 109.562 1.50 +8B3 C13 C34 H18 109.562 1.50 +8B3 H16 C34 H17 109.348 1.81 +8B3 H16 C34 H18 109.348 1.81 +8B3 H17 C34 H18 109.348 1.81 +8B3 N9 C8 C3 180.000 3.00 +8B3 C2 N7 H19 120.116 1.96 +8B3 C2 N7 H20 120.116 1.96 +8B3 H19 N7 H20 119.768 3.00 +8B3 C5 C10 C12 131.813 1.50 +8B3 C5 C10 N51 106.701 1.50 +8B3 C12 C10 N51 121.486 1.50 +8B3 C10 N51 N11 113.577 1.50 +8B3 C10 N51 H22 125.025 3.00 +8B3 N11 N51 H22 121.398 3.00 +8B3 C2 O1 C6 115.413 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -253,37 +313,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8B3 sp2_sp2_4 N7 C2 C3 C8 0.000 5.0 2 -8B3 sp2_sp2_7 C3 C2 N7 H19 180.000 5.0 2 -8B3 sp2_sp2_12 N7 C2 O1 C6 180.000 5.0 2 -8B3 const_18 C15 C16 C17 C33 180.000 10.0 2 -8B3 const_23 C33 C17 C18 C19 180.000 10.0 2 -8B3 sp2_sp3_13 C16 C17 C33 F46 150.000 10.0 6 -8B3 const_25 C17 C18 C19 C20 0.000 10.0 2 -8B3 const_29 C18 C19 C20 C15 0.000 10.0 2 -8B3 sp2_sp2_13 C18 C19 C32 C43 180.000 5.0 2 -8B3 const_63 F50 C39 C40 C41 180.000 10.0 2 -8B3 const_36 C19 C32 C39 F50 0.000 10.0 2 -8B3 const_49 C39 C40 C41 C42 0.000 10.0 2 -8B3 const_45 C40 C41 C42 C43 0.000 10.0 2 -8B3 const_41 C41 C42 C43 C32 0.000 10.0 2 -8B3 sp2_sp3_5 C8 C3 C4 C13 -60.000 10.0 6 -8B3 other_tor_1 N9 C8 C3 C2 90.000 10.0 1 -8B3 const_39 C19 C32 C43 C42 180.000 10.0 2 -8B3 sp2_sp3_8 C6 C5 C4 C13 120.000 10.0 6 -8B3 sp3_sp3_22 C34 C13 C4 C3 60.000 10.0 3 -8B3 sp2_sp3_20 C16 C15 C4 C13 -90.000 10.0 6 -8B3 const_11 C12 C10 N51 N11 180.000 10.0 2 -8B3 const_60 C12 C10 C5 C4 0.000 10.0 2 -8B3 const_sp2_sp2_1 C4 C5 C6 O1 0.000 5.0 2 -8B3 sp2_sp2_5 C5 C6 O1 C2 0.000 5.0 2 -8B3 const_sp2_sp2_6 O1 C6 N11 N51 180.000 5.0 2 -8B3 const_sp2_sp2_7 C6 N11 N51 C10 0.000 5.0 2 -8B3 sp2_sp3_25 C5 C10 C12 H2 150.000 10.0 6 -8B3 sp3_sp3_4 C14 C13 C34 H16 60.000 10.0 3 -8B3 sp3_sp3_10 C34 C13 C14 H6 180.000 10.0 3 -8B3 const_15 C4 C15 C16 C17 180.000 10.0 2 -8B3 const_53 C16 C15 C20 C19 0.000 10.0 2 +8B3 sp2_sp2_1 N7 C2 C3 C8 0.000 5.0 1 +8B3 sp2_sp2_2 C3 C2 N7 H19 180.000 5.0 2 +8B3 sp2_sp2_3 N7 C2 O1 C6 180.000 5.0 1 +8B3 const_0 C15 C16 C17 C33 180.000 0.0 1 +8B3 const_1 C33 C17 C18 C19 180.000 0.0 1 +8B3 sp2_sp3_1 C16 C17 C33 F46 150.000 20.0 6 +8B3 const_2 C17 C18 C19 C20 0.000 0.0 1 +8B3 const_3 C18 C19 C20 C15 0.000 0.0 1 +8B3 sp2_sp2_4 C18 C19 C32 C43 180.000 5.0 2 +8B3 const_4 F50 C39 C40 C41 180.000 0.0 1 +8B3 const_5 C19 C32 C39 F50 0.000 0.0 1 +8B3 const_6 C39 C40 C41 C42 0.000 0.0 1 +8B3 const_7 C40 C41 C42 C43 0.000 0.0 1 +8B3 const_8 C41 C42 C43 C32 0.000 0.0 1 +8B3 sp2_sp3_2 C8 C3 C4 C13 -60.000 20.0 6 +8B3 const_9 C19 C32 C43 C42 180.000 0.0 1 +8B3 sp2_sp3_3 C6 C5 C4 C13 120.000 20.0 6 +8B3 sp3_sp3_1 C34 C13 C4 C3 60.000 10.0 3 +8B3 sp2_sp3_4 C16 C15 C4 C13 -90.000 20.0 6 +8B3 const_10 C12 C10 N51 N11 180.000 0.0 1 +8B3 const_11 C12 C10 C5 C4 0.000 0.0 1 +8B3 const_12 C4 C5 C6 O1 0.000 0.0 1 +8B3 sp2_sp2_5 C5 C6 O1 C2 0.000 5.0 1 +8B3 const_13 O1 C6 N11 N51 180.000 0.0 1 +8B3 const_14 C6 N11 N51 C10 0.000 0.0 1 +8B3 sp2_sp3_5 C5 C10 C12 H2 150.000 20.0 6 +8B3 sp3_sp3_2 C14 C13 C34 H16 60.000 10.0 3 +8B3 sp3_sp3_3 C34 C13 C14 H6 180.000 10.0 3 +8B3 const_15 C4 C15 C16 C17 180.000 0.0 1 +8B3 const_16 C16 C15 C20 C19 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -292,77 +352,109 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8B3 chir_1 C4 C5 C3 C15 positive -8B3 chir_2 C13 C4 C34 C14 both -8B3 chir_3 C33 F46 F48 F47 both +8B3 chir_1 C4 C5 C3 C15 positive +8B3 chir_2 C13 C4 C34 C14 both +8B3 chir_3 C33 F46 F48 F47 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8B3 plan-1 C15 0.020 -8B3 plan-1 C16 0.020 -8B3 plan-1 C17 0.020 -8B3 plan-1 C18 0.020 -8B3 plan-1 C19 0.020 -8B3 plan-1 C20 0.020 -8B3 plan-1 C32 0.020 -8B3 plan-1 C33 0.020 -8B3 plan-1 C4 0.020 -8B3 plan-1 H10 0.020 -8B3 plan-1 H11 0.020 -8B3 plan-1 H9 0.020 -8B3 plan-2 C19 0.020 -8B3 plan-2 C32 0.020 -8B3 plan-2 C39 0.020 -8B3 plan-2 C40 0.020 -8B3 plan-2 C41 0.020 -8B3 plan-2 C42 0.020 -8B3 plan-2 C43 0.020 -8B3 plan-2 F50 0.020 -8B3 plan-2 H12 0.020 -8B3 plan-2 H13 0.020 -8B3 plan-2 H14 0.020 -8B3 plan-2 H15 0.020 -8B3 plan-3 C10 0.020 -8B3 plan-3 C12 0.020 -8B3 plan-3 C4 0.020 -8B3 plan-3 C5 0.020 -8B3 plan-3 C6 0.020 -8B3 plan-3 H22 0.020 -8B3 plan-3 N11 0.020 -8B3 plan-3 N51 0.020 -8B3 plan-3 O1 0.020 -8B3 plan-4 C2 0.020 -8B3 plan-4 C3 0.020 -8B3 plan-4 N7 0.020 -8B3 plan-4 O1 0.020 -8B3 plan-5 C2 0.020 -8B3 plan-5 C3 0.020 -8B3 plan-5 C4 0.020 -8B3 plan-5 C8 0.020 -8B3 plan-6 C2 0.020 -8B3 plan-6 H19 0.020 -8B3 plan-6 H20 0.020 -8B3 plan-6 N7 0.020 +8B3 plan-1 C15 0.020 +8B3 plan-1 C16 0.020 +8B3 plan-1 C17 0.020 +8B3 plan-1 C18 0.020 +8B3 plan-1 C19 0.020 +8B3 plan-1 C20 0.020 +8B3 plan-1 C32 0.020 +8B3 plan-1 C33 0.020 +8B3 plan-1 C4 0.020 +8B3 plan-1 H10 0.020 +8B3 plan-1 H11 0.020 +8B3 plan-1 H9 0.020 +8B3 plan-2 C19 0.020 +8B3 plan-2 C32 0.020 +8B3 plan-2 C39 0.020 +8B3 plan-2 C40 0.020 +8B3 plan-2 C41 0.020 +8B3 plan-2 C42 0.020 +8B3 plan-2 C43 0.020 +8B3 plan-2 F50 0.020 +8B3 plan-2 H12 0.020 +8B3 plan-2 H13 0.020 +8B3 plan-2 H14 0.020 +8B3 plan-2 H15 0.020 +8B3 plan-3 C10 0.020 +8B3 plan-3 C12 0.020 +8B3 plan-3 C4 0.020 +8B3 plan-3 C5 0.020 +8B3 plan-3 C6 0.020 +8B3 plan-3 H22 0.020 +8B3 plan-3 N11 0.020 +8B3 plan-3 N51 0.020 +8B3 plan-3 O1 0.020 +8B3 plan-4 C2 0.020 +8B3 plan-4 C3 0.020 +8B3 plan-4 N7 0.020 +8B3 plan-4 O1 0.020 +8B3 plan-5 C2 0.020 +8B3 plan-5 C3 0.020 +8B3 plan-5 C4 0.020 +8B3 plan-5 C8 0.020 +8B3 plan-6 C2 0.020 +8B3 plan-6 H19 0.020 +8B3 plan-6 H20 0.020 +8B3 plan-6 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8B3 ring-1 C2 NO +8B3 ring-1 C3 NO +8B3 ring-1 C4 NO +8B3 ring-1 C5 NO +8B3 ring-1 C6 NO +8B3 ring-1 O1 NO +8B3 ring-2 C15 YES +8B3 ring-2 C16 YES +8B3 ring-2 C17 YES +8B3 ring-2 C18 YES +8B3 ring-2 C19 YES +8B3 ring-2 C20 YES +8B3 ring-3 C39 YES +8B3 ring-3 C40 YES +8B3 ring-3 C41 YES +8B3 ring-3 C42 YES +8B3 ring-3 C43 YES +8B3 ring-3 C32 YES +8B3 ring-4 C5 YES +8B3 ring-4 C6 YES +8B3 ring-4 N11 YES +8B3 ring-4 C10 YES +8B3 ring-4 N51 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8B3 InChI InChI 1.03 InChI=1S/C24H20F4N4O/c1-12(2)23(18(11-29)21(30)33-22-20(23)13(3)31-32-22)15-8-14(9-16(10-15)24(26,27)28)17-6-4-5-7-19(17)25/h4-10,12H,30H2,1-3H3,(H,31,32)/t23-/m0/s1 -8B3 InChIKey InChI 1.03 ODGVACPFBGBPRF-QHCPKHFHSA-N -8B3 SMILES_CANONICAL CACTVS 3.385 CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3F)C(=C(N)Oc4n[nH]c(C)c14)C#N -8B3 SMILES CACTVS 3.385 CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3F)C(=C(N)Oc4n[nH]c(C)c14)C#N -8B3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)C(F)(F)F)c4ccccc4F)C(C)C)C#N)N -8B3 SMILES "OpenEye OEToolkits" 2.0.6 Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)C(F)(F)F)c4ccccc4F)C(C)C)C#N)N +8B3 InChI InChI 1.03 "InChI=1S/C24H20F4N4O/c1-12(2)23(18(11-29)21(30)33-22-20(23)13(3)31-32-22)15-8-14(9-16(10-15)24(26,27)28)17-6-4-5-7-19(17)25/h4-10,12H,30H2,1-3H3,(H,31,32)/t23-/m0/s1" +8B3 InChIKey InChI 1.03 ODGVACPFBGBPRF-QHCPKHFHSA-N +8B3 SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3F)C(=C(N)Oc4n[nH]c(C)c14)C#N" +8B3 SMILES CACTVS 3.385 "CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3F)C(=C(N)Oc4n[nH]c(C)c14)C#N" +8B3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)C(F)(F)F)c4ccccc4F)C(C)C)C#N)N" +8B3 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)C(F)(F)F)c4ccccc4F)C(C)C)C#N)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8B3 acedrg 243 "dictionary generator" -8B3 acedrg_database 11 "data source" -8B3 rdkit 2017.03.2 "Chemoinformatics tool" -8B3 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8B3 acedrg 326 "dictionary generator" +8B3 acedrg_database 12 "data source" +8B3 rdkit 2023.03.3 "Chemoinformatics tool" +8B3 servalcat 0.4.120 'optimization tool' diff --git a/8/8BY.cif b/8/8BY.cif index 958659853..318c70ac1 100644 --- a/8/8BY.cif +++ b/8/8BY.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,117 +7,167 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8BY 8BY 5-(4-cyanophenyl)-3-[(propan-2-yl)oxy]naphthalene-2-carboxamide NON-POLYMER 43 25 . -# +8BY 8BY "5-(4-cyanophenyl)-3-[(propan-2-yl)oxy]naphthalene-2-carboxamide" NON-POLYMER 43 25 . + data_comp_8BY -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8BY C7 C CR66 0 -8.241 17.588 11.121 -8BY C6 C CR16 0 -9.601 17.170 11.093 -8BY C9 C CR16 0 -6.180 18.129 9.883 -8BY C13 C CR6 0 -8.168 17.791 13.688 -8BY C21 C CR16 0 -8.215 17.426 8.676 -8BY C8 C CR66 0 -7.538 17.715 9.876 -8BY C18 C CR16 0 -7.844 16.755 14.558 -8BY C16 C CR6 0 -9.352 17.622 16.212 -8BY C19 C CSP 0 -9.963 17.535 17.515 -8BY C1 C CH3 0 -13.823 17.245 9.777 -8BY C2 C CH1 0 -12.600 17.013 10.628 -8BY C3 C CH3 0 -12.844 16.006 11.724 -8BY O4 O O2 0 -11.549 16.485 9.774 -8BY C5 C CR6 0 -10.243 16.898 9.880 -8BY C10 C CR16 0 -5.538 18.405 11.049 -8BY C11 C CR16 0 -6.224 18.282 12.273 -8BY C12 C CR6 0 -7.539 17.884 12.340 -8BY C14 C CR16 0 -9.097 18.740 14.105 -8BY C15 C CR16 0 -9.687 18.662 15.354 -8BY C17 C CR16 0 -8.427 16.665 15.811 -8BY N20 N NSP 0 -10.462 17.485 18.550 -8BY C22 C CR6 0 -9.529 17.024 8.647 -8BY C23 C C 0 -10.130 16.749 7.300 -8BY O24 O O 0 -9.664 15.855 6.576 -8BY N25 N NH2 0 -11.164 17.487 6.917 -8BY HC6 H H 0 -10.079 17.082 11.899 -8BY HC9 H H 0 -5.718 18.213 9.065 -8BY HC21 H H 0 -7.749 17.511 7.862 -8BY HC18 H H 0 -7.213 16.099 14.291 -8BY HC1B H H 0 -14.608 17.326 10.348 -8BY HC1A H H 0 -13.943 16.495 9.167 -8BY HC1C H H 0 -13.712 18.064 9.262 -8BY HC2 H H 0 -12.310 17.880 11.031 -8BY HC3C H H 0 -11.992 15.679 12.063 -8BY HC3B H H 0 -13.360 15.258 11.371 -8BY HC3A H H 0 -13.341 16.426 12.449 -8BY HC10 H H 0 -4.635 18.679 11.037 -8BY HC11 H H 0 -5.764 18.477 13.075 -8BY HC14 H H 0 -9.330 19.453 13.523 -8BY HC15 H H 0 -10.313 19.314 15.617 -8BY HC17 H H 0 -8.194 15.957 16.386 -8BY H25B H H 0 -11.542 17.348 6.122 -8BY H25A H H 0 -11.490 18.127 7.446 +8BY C7 C1 C CR66 0 -8.256 17.564 11.101 +8BY C6 C2 C CR16 0 -9.658 17.369 11.019 +8BY C9 C3 C CR16 0 -6.116 17.691 9.911 +8BY C13 C4 C CR6 0 -8.167 17.835 13.702 +8BY C21 C5 C CR16 0 -8.207 17.332 8.683 +8BY C8 C6 C CR66 0 -7.520 17.523 9.888 +8BY C18 C7 C CR16 0 -7.747 17.021 14.753 +8BY C16 C8 C CR6 0 -9.400 17.952 16.215 +8BY C19 C9 C CSP 0 -10.024 18.025 17.510 +8BY C1 C10 C CH3 0 -13.919 17.764 10.083 +8BY C2 C11 C CH1 0 -12.747 16.998 10.656 +8BY C3 C12 C CH3 0 -13.050 15.545 10.949 +8BY O4 O1 O O 0 -11.669 17.026 9.671 +8BY C5 C13 C CR6 0 -10.301 17.196 9.821 +8BY C10 C14 C CR16 0 -5.458 17.883 11.080 +8BY C11 C15 C CR16 0 -6.178 17.919 12.286 +8BY C12 C16 C CR6 0 -7.540 17.717 12.340 +8BY C14 C17 C CR16 0 -9.268 18.658 13.932 +8BY C15 C18 C CR16 0 -9.863 18.742 15.175 +8BY C17 C19 C CR16 0 -8.335 17.091 16.001 +8BY N20 N1 N NSP 0 -10.521 18.083 18.538 +8BY C22 C20 C CR6 0 -9.572 17.184 8.611 +8BY C23 C21 C C 0 -10.147 16.993 7.228 +8BY O24 O2 O O 0 -9.406 16.884 6.236 +8BY N25 N2 N NH2 0 -11.467 16.958 7.068 +8BY HC6 HC6 H H 0 -10.165 17.371 11.806 +8BY HC9 HC9 H H 0 -5.632 17.672 9.101 +8BY HC21 HC21 H H 0 -7.711 17.335 7.889 +8BY HC18 HC18 H H 0 -7.016 16.432 14.624 +8BY HC1B HC1B H H 0 -14.653 17.769 10.723 +8BY HC1A HC1A H H 0 -14.215 17.347 9.256 +8BY HC1C HC1C H H 0 -13.648 18.680 9.901 +8BY HC2 HC2 H H 0 -12.453 17.446 11.494 +8BY HC3C HC3C H H 0 -12.248 15.111 11.287 +8BY HC3B HC3B H H 0 -13.338 15.097 10.135 +8BY HC3A HC3A H H 0 -13.753 15.485 11.618 +8BY HC10 HC10 H H 0 -4.521 17.995 11.083 +8BY HC11 HC11 H H 0 -5.702 18.051 13.091 +8BY HC14 HC14 H H 0 -9.585 19.216 13.235 +8BY HC15 HC15 H H 0 -10.587 19.331 15.310 +8BY HC17 HC17 H H 0 -8.013 16.549 16.702 +8BY H25B H25B H H 0 -11.804 16.840 6.253 +8BY H25A H25A H H 0 -12.030 17.058 7.738 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8BY C7 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]2)(C[6a]C[6a]H){1|O<2>,3|H<1>,4|C<3>} +8BY C6 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(H){5|C<3>} +8BY C9 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +8BY C13 C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)2{3|H<1>,4|C<3>} +8BY C21 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){1|H<1>,1|O<2>,3|C<3>} +8BY C8 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{2|H<1>,4|C<3>} +8BY C18 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +8BY C16 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +8BY C19 C(C[6a]C[6a]2)(N) +8BY C1 C(CCHO)(H)3 +8BY C2 C(OC[6a])(CH3)2(H) +8BY C3 C(CCHO)(H)3 +8BY O4 O(C[6a]C[6a]2)(CCCH) +8BY C5 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(OC){1|H<1>,2|C<3>} +8BY C10 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){3|C<3>} +8BY C11 C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +8BY C12 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(C[6a]C[6a]H){4|H<1>,5|C<3>} +8BY C14 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +8BY C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +8BY C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +8BY N20 N(CC[6a]) +8BY C22 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(CNO){1|H<1>,2|C<3>} +8BY C23 C(C[6a]C[6a]2)(NHH)(O) +8BY O24 O(CC[6a]N) +8BY N25 N(CC[6a]O)(H)2 +8BY HC6 H(C[6a]C[6a,6a]C[6a]) +8BY HC9 H(C[6a]C[6a,6a]C[6a]) +8BY HC21 H(C[6a]C[6a,6a]C[6a]) +8BY HC18 H(C[6a]C[6a]2) +8BY HC1B H(CCHH) +8BY HC1A H(CCHH) +8BY HC1C H(CCHH) +8BY HC2 H(CCCO) +8BY HC3C H(CCHH) +8BY HC3B H(CCHH) +8BY HC3A H(CCHH) +8BY HC10 H(C[6a]C[6a]2) +8BY HC11 H(C[6a]C[6a]2) +8BY HC14 H(C[6a]C[6a]2) +8BY HC15 H(C[6a]C[6a]2) +8BY HC17 H(C[6a]C[6a]2) +8BY H25B H(NCH) +8BY H25A H(NCH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8BY C23 O24 DOUBLE n 1.241 0.0105 1.241 0.0105 -8BY C23 N25 SINGLE n 1.326 0.0100 1.326 0.0100 -8BY C22 C23 SINGLE n 1.498 0.0106 1.498 0.0106 -8BY C21 C22 DOUBLE y 1.371 0.0100 1.371 0.0100 -8BY C5 C22 SINGLE y 1.425 0.0100 1.425 0.0100 -8BY C21 C8 SINGLE y 1.405 0.0100 1.405 0.0100 -8BY O4 C5 SINGLE n 1.370 0.0109 1.370 0.0109 -8BY C2 O4 SINGLE n 1.450 0.0130 1.450 0.0130 -8BY C6 C5 DOUBLE y 1.377 0.0200 1.377 0.0200 -8BY C9 C8 SINGLE y 1.416 0.0100 1.416 0.0100 -8BY C7 C8 DOUBLE y 1.424 0.0131 1.424 0.0131 -8BY C9 C10 DOUBLE y 1.357 0.0100 1.357 0.0100 -8BY C1 C2 SINGLE n 1.508 0.0128 1.508 0.0128 -8BY C2 C3 SINGLE n 1.508 0.0128 1.508 0.0128 -8BY C7 C6 SINGLE y 1.417 0.0100 1.417 0.0100 -8BY C7 C12 SINGLE y 1.430 0.0100 1.430 0.0100 -8BY C10 C11 SINGLE y 1.406 0.0100 1.406 0.0100 -8BY C11 C12 DOUBLE y 1.371 0.0102 1.371 0.0102 -8BY C13 C12 SINGLE n 1.489 0.0100 1.489 0.0100 -8BY C13 C14 SINGLE y 1.388 0.0100 1.388 0.0100 -8BY C13 C18 DOUBLE y 1.388 0.0100 1.388 0.0100 -8BY C14 C15 DOUBLE y 1.381 0.0100 1.381 0.0100 -8BY C18 C17 SINGLE y 1.381 0.0100 1.381 0.0100 -8BY C16 C15 SINGLE y 1.386 0.0109 1.386 0.0109 -8BY C16 C17 DOUBLE y 1.386 0.0109 1.386 0.0109 -8BY C16 C19 SINGLE n 1.441 0.0112 1.441 0.0112 -8BY C19 N20 TRIPLE n 1.149 0.0200 1.149 0.0200 -8BY C6 HC6 SINGLE n 1.082 0.0130 0.942 0.0140 -8BY C9 HC9 SINGLE n 1.082 0.0130 0.944 0.0192 -8BY C21 HC21 SINGLE n 1.082 0.0130 0.942 0.0121 -8BY C18 HC18 SINGLE n 1.082 0.0130 0.949 0.0126 -8BY C1 HC1B SINGLE n 1.089 0.0100 0.974 0.0145 -8BY C1 HC1A SINGLE n 1.089 0.0100 0.974 0.0145 -8BY C1 HC1C SINGLE n 1.089 0.0100 0.974 0.0145 -8BY C2 HC2 SINGLE n 1.089 0.0100 0.998 0.0200 -8BY C3 HC3C SINGLE n 1.089 0.0100 0.974 0.0145 -8BY C3 HC3B SINGLE n 1.089 0.0100 0.974 0.0145 -8BY C3 HC3A SINGLE n 1.089 0.0100 0.974 0.0145 -8BY C10 HC10 SINGLE n 1.082 0.0130 0.944 0.0158 -8BY C11 HC11 SINGLE n 1.082 0.0130 0.944 0.0147 -8BY C14 HC14 SINGLE n 1.082 0.0130 0.949 0.0126 -8BY C15 HC15 SINGLE n 1.082 0.0130 0.941 0.0168 -8BY C17 HC17 SINGLE n 1.082 0.0130 0.941 0.0168 -8BY N25 H25B SINGLE n 1.016 0.0100 0.891 0.0200 -8BY N25 H25A SINGLE n 1.016 0.0100 0.891 0.0200 +8BY C23 O24 DOUBLE n 1.240 0.0103 1.240 0.0103 +8BY C23 N25 SINGLE n 1.327 0.0100 1.327 0.0100 +8BY C22 C23 SINGLE n 1.494 0.0112 1.494 0.0112 +8BY C21 C22 DOUBLE y 1.371 0.0100 1.371 0.0100 +8BY C5 C22 SINGLE y 1.402 0.0126 1.402 0.0126 +8BY C21 C8 SINGLE y 1.402 0.0105 1.402 0.0105 +8BY O4 C5 SINGLE n 1.373 0.0123 1.373 0.0123 +8BY C2 O4 SINGLE n 1.450 0.0119 1.450 0.0119 +8BY C6 C5 DOUBLE y 1.364 0.0100 1.364 0.0100 +8BY C9 C8 SINGLE y 1.416 0.0100 1.416 0.0100 +8BY C7 C8 DOUBLE y 1.420 0.0114 1.420 0.0114 +8BY C9 C10 DOUBLE y 1.359 0.0120 1.359 0.0120 +8BY C1 C2 SINGLE n 1.508 0.0127 1.508 0.0127 +8BY C2 C3 SINGLE n 1.508 0.0127 1.508 0.0127 +8BY C7 C6 SINGLE y 1.415 0.0100 1.415 0.0100 +8BY C7 C12 SINGLE y 1.427 0.0100 1.427 0.0100 +8BY C10 C11 SINGLE y 1.406 0.0100 1.406 0.0100 +8BY C11 C12 DOUBLE y 1.372 0.0109 1.372 0.0109 +8BY C13 C12 SINGLE n 1.492 0.0100 1.492 0.0100 +8BY C13 C14 SINGLE y 1.389 0.0100 1.389 0.0100 +8BY C13 C18 DOUBLE y 1.389 0.0100 1.389 0.0100 +8BY C14 C15 DOUBLE y 1.381 0.0100 1.381 0.0100 +8BY C18 C17 SINGLE y 1.381 0.0100 1.381 0.0100 +8BY C16 C15 SINGLE y 1.388 0.0115 1.388 0.0115 +8BY C16 C17 DOUBLE y 1.388 0.0115 1.388 0.0115 +8BY C16 C19 SINGLE n 1.440 0.0107 1.440 0.0107 +8BY C19 N20 TRIPLE n 1.143 0.0104 1.143 0.0104 +8BY C6 HC6 SINGLE n 1.085 0.0150 0.942 0.0146 +8BY C9 HC9 SINGLE n 1.085 0.0150 0.944 0.0200 +8BY C21 HC21 SINGLE n 1.085 0.0150 0.939 0.0200 +8BY C18 HC18 SINGLE n 1.085 0.0150 0.948 0.0146 +8BY C1 HC1B SINGLE n 1.092 0.0100 0.972 0.0148 +8BY C1 HC1A SINGLE n 1.092 0.0100 0.972 0.0148 +8BY C1 HC1C SINGLE n 1.092 0.0100 0.972 0.0148 +8BY C2 HC2 SINGLE n 1.092 0.0100 0.997 0.0193 +8BY C3 HC3C SINGLE n 1.092 0.0100 0.972 0.0148 +8BY C3 HC3B SINGLE n 1.092 0.0100 0.972 0.0148 +8BY C3 HC3A SINGLE n 1.092 0.0100 0.972 0.0148 +8BY C10 HC10 SINGLE n 1.085 0.0150 0.944 0.0162 +8BY C11 HC11 SINGLE n 1.085 0.0150 0.946 0.0180 +8BY C14 HC14 SINGLE n 1.085 0.0150 0.948 0.0146 +8BY C15 HC15 SINGLE n 1.085 0.0150 0.943 0.0163 +8BY C17 HC17 SINGLE n 1.085 0.0150 0.943 0.0163 +8BY N25 H25B SINGLE n 1.013 0.0120 0.889 0.0200 +8BY N25 H25A SINGLE n 1.013 0.0120 0.889 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -126,80 +175,81 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8BY C8 C7 C6 118.903 1.50 -8BY C8 C7 C12 118.903 1.50 -8BY C6 C7 C12 122.194 1.50 -8BY C5 C6 C7 120.248 1.50 -8BY C5 C6 HC6 120.008 1.50 -8BY C7 C6 HC6 119.744 1.50 -8BY C8 C9 C10 120.971 1.50 -8BY C8 C9 HC9 119.396 1.50 -8BY C10 C9 HC9 119.624 1.50 -8BY C12 C13 C14 120.843 1.50 -8BY C12 C13 C18 120.843 1.50 -8BY C14 C13 C18 118.315 1.50 -8BY C22 C21 C8 122.537 1.50 -8BY C22 C21 HC21 118.587 1.50 -8BY C8 C21 HC21 118.876 1.50 -8BY C21 C8 C9 121.871 1.50 -8BY C21 C8 C7 119.041 1.50 -8BY C9 C8 C7 119.088 1.50 -8BY C13 C18 C17 120.998 1.50 -8BY C13 C18 HC18 119.591 1.50 -8BY C17 C18 HC18 119.411 1.50 -8BY C15 C16 C17 120.001 1.50 -8BY C15 C16 C19 119.999 1.50 -8BY C17 C16 C19 119.999 1.50 -8BY C16 C19 N20 177.968 1.50 -8BY C2 C1 HC1B 109.624 1.50 -8BY C2 C1 HC1A 109.624 1.50 -8BY C2 C1 HC1C 109.624 1.50 -8BY HC1B C1 HC1A 109.425 1.50 -8BY HC1B C1 HC1C 109.425 1.50 -8BY HC1A C1 HC1C 109.425 1.50 -8BY O4 C2 C1 107.975 2.95 -8BY O4 C2 C3 107.975 2.95 -8BY O4 C2 HC2 109.471 1.50 -8BY C1 C2 C3 112.490 1.50 -8BY C1 C2 HC2 109.438 1.50 -8BY C3 C2 HC2 109.438 1.50 -8BY C2 C3 HC3C 109.624 1.50 -8BY C2 C3 HC3B 109.624 1.50 -8BY C2 C3 HC3A 109.624 1.50 -8BY HC3C C3 HC3B 109.425 1.50 -8BY HC3C C3 HC3A 109.425 1.50 -8BY HC3B C3 HC3A 109.425 1.50 -8BY C5 O4 C2 118.386 2.28 -8BY C22 C5 O4 116.174 2.15 -8BY C22 C5 C6 120.115 1.50 -8BY O4 C5 C6 123.712 2.49 -8BY C9 C10 C11 119.820 1.50 -8BY C9 C10 HC10 119.985 1.50 -8BY C11 C10 HC10 120.196 1.50 -8BY C10 C11 C12 122.109 1.50 -8BY C10 C11 HC11 118.994 1.50 -8BY C12 C11 HC11 118.897 1.50 -8BY C7 C12 C11 119.118 1.50 -8BY C7 C12 C13 122.299 1.50 -8BY C11 C12 C13 118.583 2.00 -8BY C13 C14 C15 120.998 1.50 -8BY C13 C14 HC14 119.591 1.50 -8BY C15 C14 HC14 119.411 1.50 -8BY C14 C15 C16 119.844 1.50 -8BY C14 C15 HC15 119.773 1.50 -8BY C16 C15 HC15 120.383 1.50 -8BY C18 C17 C16 119.844 1.50 -8BY C18 C17 HC17 119.773 1.50 -8BY C16 C17 HC17 120.383 1.50 -8BY C23 C22 C21 117.564 2.10 -8BY C23 C22 C5 123.279 3.00 -8BY C21 C22 C5 119.156 1.50 -8BY O24 C23 N25 121.689 1.50 -8BY O24 C23 C22 120.569 1.50 -8BY N25 C23 C22 117.742 1.50 -8BY C23 N25 H25B 120.236 2.75 -8BY C23 N25 H25A 120.236 2.75 -8BY H25B N25 H25A 119.529 2.83 +8BY C8 C7 C6 118.890 1.50 +8BY C8 C7 C12 118.971 1.50 +8BY C6 C7 C12 122.139 1.50 +8BY C5 C6 C7 120.171 1.50 +8BY C5 C6 HC6 119.850 1.50 +8BY C7 C6 HC6 119.979 1.50 +8BY C8 C9 C10 120.923 1.50 +8BY C8 C9 HC9 119.420 1.50 +8BY C10 C9 HC9 119.657 1.50 +8BY C12 C13 C14 120.808 1.50 +8BY C12 C13 C18 120.808 1.50 +8BY C14 C13 C18 118.385 1.50 +8BY C22 C21 C8 122.596 1.50 +8BY C22 C21 HC21 118.505 1.50 +8BY C8 C21 HC21 118.899 1.50 +8BY C21 C8 C9 121.900 1.50 +8BY C21 C8 C7 119.024 1.50 +8BY C9 C8 C7 119.076 1.50 +8BY C13 C18 C17 120.971 1.50 +8BY C13 C18 HC18 119.593 1.50 +8BY C17 C18 HC18 119.446 1.50 +8BY C15 C16 C17 120.042 1.50 +8BY C15 C16 C19 119.979 1.50 +8BY C17 C16 C19 119.979 1.50 +8BY C16 C19 N20 180.000 3.00 +8BY C2 C1 HC1B 109.598 1.50 +8BY C2 C1 HC1A 109.598 1.50 +8BY C2 C1 HC1C 109.598 1.50 +8BY HC1B C1 HC1A 109.425 1.50 +8BY HC1B C1 HC1C 109.425 1.50 +8BY HC1A C1 HC1C 109.425 1.50 +8BY O4 C2 C1 107.837 3.00 +8BY O4 C2 C3 107.837 3.00 +8BY O4 C2 HC2 109.510 1.50 +8BY C1 C2 C3 112.527 1.50 +8BY C1 C2 HC2 109.532 1.50 +8BY C3 C2 HC2 109.532 1.50 +8BY C2 C3 HC3C 109.598 1.50 +8BY C2 C3 HC3B 109.598 1.50 +8BY C2 C3 HC3A 109.598 1.50 +8BY HC3C C3 HC3B 109.425 1.50 +8BY HC3C C3 HC3A 109.425 1.50 +8BY HC3B C3 HC3A 109.425 1.50 +8BY C5 O4 C2 118.427 3.00 +8BY C22 C5 O4 116.180 3.00 +8BY C22 C5 C6 120.142 1.50 +8BY O4 C5 C6 123.678 3.00 +8BY C9 C10 C11 119.879 1.50 +8BY C9 C10 HC10 119.959 1.50 +8BY C11 C10 HC10 120.162 1.50 +8BY C10 C11 C12 121.967 1.50 +8BY C10 C11 HC11 119.082 1.50 +8BY C12 C11 HC11 118.958 1.50 +8BY C7 C12 C11 119.176 1.50 +8BY C7 C12 C13 122.385 1.50 +8BY C11 C12 C13 118.439 3.00 +8BY C13 C14 C15 120.971 1.50 +8BY C13 C14 HC14 119.593 1.50 +8BY C15 C14 HC14 119.446 1.50 +8BY C14 C15 C16 119.806 1.50 +8BY C14 C15 HC15 119.824 1.50 +8BY C16 C15 HC15 120.369 1.50 +8BY C18 C17 C16 119.806 1.50 +8BY C18 C17 HC17 119.824 1.50 +8BY C16 C17 HC17 120.369 1.50 +8BY C23 C22 C21 118.102 3.00 +8BY C23 C22 C5 122.721 3.00 +8BY C21 C22 C5 119.177 1.50 +8BY O24 C23 N25 121.866 1.50 +8BY O24 C23 C22 120.498 1.80 +8BY N25 C23 C22 117.636 1.50 +8BY C23 N25 H25B 120.142 3.00 +8BY C23 N25 H25A 120.142 3.00 +8BY H25B N25 H25A 119.717 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -210,31 +260,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8BY const_57 C5 C6 C7 C8 0.000 10.0 2 -8BY const_61 C11 C12 C7 C8 0.000 10.0 2 -8BY const_sp2_sp2_1 C6 C7 C8 C21 0.000 5.0 2 -8BY sp3_sp3_16 O4 C2 C3 HC3C 60.000 10.0 3 -8BY sp3_sp3_1 C1 C2 O4 C5 180.000 10.0 3 -8BY sp2_sp2_9 C22 C5 O4 C2 180.000 5.0 2 -8BY const_52 C23 C22 C5 O4 0.000 10.0 2 -8BY const_13 C9 C10 C11 C12 0.000 10.0 2 -8BY const_17 C10 C11 C12 C7 0.000 10.0 2 -8BY const_25 C13 C14 C15 C16 0.000 10.0 2 -8BY const_55 O4 C5 C6 C7 180.000 10.0 2 -8BY sp2_sp2_6 C21 C22 C23 O24 0.000 5.0 2 -8BY sp2_sp2_3 O24 C23 N25 H25B 0.000 5.0 2 -8BY const_sp2_sp2_9 C11 C10 C9 C8 0.000 5.0 2 -8BY const_sp2_sp2_7 C21 C8 C9 C10 180.000 5.0 2 -8BY sp2_sp2_11 C7 C12 C13 C14 180.000 5.0 2 -8BY const_23 C12 C13 C14 C15 180.000 10.0 2 -8BY const_67 C12 C13 C18 C17 180.000 10.0 2 -8BY const_46 C8 C21 C22 C23 180.000 10.0 2 -8BY const_42 C22 C21 C8 C9 180.000 10.0 2 -8BY const_37 C16 C17 C18 C13 0.000 10.0 2 -8BY const_30 C14 C15 C16 C19 180.000 10.0 2 -8BY const_35 C19 C16 C17 C18 180.000 10.0 2 -8BY other_tor_1 N20 C19 C16 C15 90.000 10.0 1 -8BY sp3_sp3_4 HC1B C1 C2 O4 180.000 10.0 3 +8BY const_0 C5 C6 C7 C8 0.000 0.0 1 +8BY const_1 C11 C12 C7 C8 0.000 0.0 1 +8BY const_2 C6 C7 C8 C21 0.000 0.0 1 +8BY sp3_sp3_1 O4 C2 C3 HC3C 60.000 10.0 3 +8BY sp2_sp3_1 C1 C2 O4 C5 180.000 20.0 3 +8BY sp2_sp2_1 C22 C5 O4 C2 180.000 5.0 2 +8BY const_3 C23 C22 C5 O4 0.000 0.0 1 +8BY const_4 C9 C10 C11 C12 0.000 0.0 1 +8BY const_5 C10 C11 C12 C7 0.000 0.0 1 +8BY const_6 C13 C14 C15 C16 0.000 0.0 1 +8BY const_7 O4 C5 C6 C7 180.000 0.0 1 +8BY sp2_sp2_2 C21 C22 C23 O24 0.000 5.0 2 +8BY sp2_sp2_3 O24 C23 N25 H25B 0.000 5.0 2 +8BY const_8 C11 C10 C9 C8 0.000 0.0 1 +8BY const_9 C21 C8 C9 C10 180.000 0.0 1 +8BY sp2_sp2_4 C7 C12 C13 C14 180.000 5.0 2 +8BY const_10 C12 C13 C14 C15 180.000 0.0 1 +8BY const_11 C12 C13 C18 C17 180.000 0.0 1 +8BY const_12 C8 C21 C22 C23 180.000 0.0 1 +8BY const_13 C22 C21 C8 C9 180.000 0.0 1 +8BY const_14 C16 C17 C18 C13 0.000 0.0 1 +8BY const_15 C14 C15 C16 C19 180.000 0.0 1 +8BY const_16 C19 C16 C17 C18 180.000 0.0 1 +8BY sp3_sp3_2 HC1B C1 C2 O4 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -243,69 +293,102 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8BY chir_1 C2 O4 C1 C3 both +8BY chir_1 C2 O4 C1 C3 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8BY plan-1 C10 0.020 -8BY plan-1 C11 0.020 -8BY plan-1 C12 0.020 -8BY plan-1 C13 0.020 -8BY plan-1 C21 0.020 -8BY plan-1 C22 0.020 -8BY plan-1 C23 0.020 -8BY plan-1 C5 0.020 -8BY plan-1 C6 0.020 -8BY plan-1 C7 0.020 -8BY plan-1 C8 0.020 -8BY plan-1 C9 0.020 -8BY plan-1 HC10 0.020 -8BY plan-1 HC11 0.020 -8BY plan-1 HC21 0.020 -8BY plan-1 HC6 0.020 -8BY plan-1 HC9 0.020 -8BY plan-1 O4 0.020 -8BY plan-2 C12 0.020 -8BY plan-2 C13 0.020 -8BY plan-2 C14 0.020 -8BY plan-2 C15 0.020 -8BY plan-2 C16 0.020 -8BY plan-2 C17 0.020 -8BY plan-2 C18 0.020 -8BY plan-2 C19 0.020 -8BY plan-2 HC14 0.020 -8BY plan-2 HC15 0.020 -8BY plan-2 HC17 0.020 -8BY plan-2 HC18 0.020 -8BY plan-3 C22 0.020 -8BY plan-3 C23 0.020 -8BY plan-3 N25 0.020 -8BY plan-3 O24 0.020 -8BY plan-4 C23 0.020 -8BY plan-4 H25A 0.020 -8BY plan-4 H25B 0.020 -8BY plan-4 N25 0.020 +8BY plan-1 C12 0.020 +8BY plan-1 C21 0.020 +8BY plan-1 C22 0.020 +8BY plan-1 C23 0.020 +8BY plan-1 C5 0.020 +8BY plan-1 C6 0.020 +8BY plan-1 C7 0.020 +8BY plan-1 C8 0.020 +8BY plan-1 C9 0.020 +8BY plan-1 HC21 0.020 +8BY plan-1 HC6 0.020 +8BY plan-1 O4 0.020 +8BY plan-2 C10 0.020 +8BY plan-2 C11 0.020 +8BY plan-2 C12 0.020 +8BY plan-2 C13 0.020 +8BY plan-2 C21 0.020 +8BY plan-2 C6 0.020 +8BY plan-2 C7 0.020 +8BY plan-2 C8 0.020 +8BY plan-2 C9 0.020 +8BY plan-2 HC10 0.020 +8BY plan-2 HC11 0.020 +8BY plan-2 HC9 0.020 +8BY plan-3 C12 0.020 +8BY plan-3 C13 0.020 +8BY plan-3 C14 0.020 +8BY plan-3 C15 0.020 +8BY plan-3 C16 0.020 +8BY plan-3 C17 0.020 +8BY plan-3 C18 0.020 +8BY plan-3 C19 0.020 +8BY plan-3 HC14 0.020 +8BY plan-3 HC15 0.020 +8BY plan-3 HC17 0.020 +8BY plan-3 HC18 0.020 +8BY plan-4 C22 0.020 +8BY plan-4 C23 0.020 +8BY plan-4 N25 0.020 +8BY plan-4 O24 0.020 +8BY plan-5 C23 0.020 +8BY plan-5 H25A 0.020 +8BY plan-5 H25B 0.020 +8BY plan-5 N25 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8BY ring-1 C7 YES +8BY ring-1 C6 YES +8BY ring-1 C21 YES +8BY ring-1 C8 YES +8BY ring-1 C5 YES +8BY ring-1 C22 YES +8BY ring-2 C7 YES +8BY ring-2 C9 YES +8BY ring-2 C8 YES +8BY ring-2 C10 YES +8BY ring-2 C11 YES +8BY ring-2 C12 YES +8BY ring-3 C13 YES +8BY ring-3 C18 YES +8BY ring-3 C16 YES +8BY ring-3 C14 YES +8BY ring-3 C15 YES +8BY ring-3 C17 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8BY SMILES ACDLabs 12.01 c32c(c1ccc(C#N)cc1)cccc2cc(c(c3)OC(C)C)C(=O)N -8BY InChI InChI 1.03 InChI=1S/C21H18N2O2/c1-13(2)25-20-11-18-16(10-19(20)21(23)24)4-3-5-17(18)15-8-6-14(12-22)7-9-15/h3-11,13H,1-2H3,(H2,23,24) -8BY InChIKey InChI 1.03 IDCYKLUUMJIGRR-UHFFFAOYSA-N -8BY SMILES_CANONICAL CACTVS 3.385 CC(C)Oc1cc2c(cccc2c3ccc(cc3)C#N)cc1C(N)=O -8BY SMILES CACTVS 3.385 CC(C)Oc1cc2c(cccc2c3ccc(cc3)C#N)cc1C(N)=O -8BY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC(C)Oc1cc2c(cccc2c3ccc(cc3)C#N)cc1C(=O)N -8BY SMILES "OpenEye OEToolkits" 2.0.6 CC(C)Oc1cc2c(cccc2c3ccc(cc3)C#N)cc1C(=O)N +8BY SMILES ACDLabs 12.01 "c32c(c1ccc(C#N)cc1)cccc2cc(c(c3)OC(C)C)C(=O)N" +8BY InChI InChI 1.03 "InChI=1S/C21H18N2O2/c1-13(2)25-20-11-18-16(10-19(20)21(23)24)4-3-5-17(18)15-8-6-14(12-22)7-9-15/h3-11,13H,1-2H3,(H2,23,24)" +8BY InChIKey InChI 1.03 IDCYKLUUMJIGRR-UHFFFAOYSA-N +8BY SMILES_CANONICAL CACTVS 3.385 "CC(C)Oc1cc2c(cccc2c3ccc(cc3)C#N)cc1C(N)=O" +8BY SMILES CACTVS 3.385 "CC(C)Oc1cc2c(cccc2c3ccc(cc3)C#N)cc1C(N)=O" +8BY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)Oc1cc2c(cccc2c3ccc(cc3)C#N)cc1C(=O)N" +8BY SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)Oc1cc2c(cccc2c3ccc(cc3)C#N)cc1C(=O)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8BY acedrg 243 "dictionary generator" -8BY acedrg_database 11 "data source" -8BY rdkit 2017.03.2 "Chemoinformatics tool" -8BY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8BY acedrg 326 "dictionary generator" +8BY acedrg_database 12 "data source" +8BY rdkit 2023.03.3 "Chemoinformatics tool" +8BY servalcat 0.4.120 'optimization tool' diff --git a/8/8D0.cif b/8/8D0.cif index 858c45ad9..d438228ce 100644 --- a/8/8D0.cif +++ b/8/8D0.cif @@ -7,171 +7,247 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8D0 8D0 (6~{a}~{R},9~{R},10~{a}~{R})-9-(hydroxymethyl)-3-(8-isothiocyanato-2-methyl-octan-2-yl)-6,6-dimethyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromen-1-ol NON-POLYMER 70 31 . +8D0 8D0 "(6~{a}~{R},9~{R},10~{a}~{R})-9-(hydroxymethyl)-3-(8-isothiocyanato-2-methyl-octan-2-yl)-6,6-dimethyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromen-1-ol" NON-POLYMER 70 31 . data_comp_8D0 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8D0 C1 C CR16 0 -1.437 1.937 -0.390 -8D0 C2 C CR6 0 -0.306 1.183 -0.053 -8D0 C3 C CR16 0 -0.537 -0.094 0.498 -8D0 C4 C CR6 0 -1.822 -0.577 0.693 -8D0 C5 C CR66 0 -2.966 0.179 0.342 -8D0 N1 N N 0 9.360 -1.591 0.220 -8D0 C10 C CH2 0 -4.704 -1.742 0.096 -8D0 C11 C CH1 0 -6.128 -2.213 0.381 -8D0 C12 C CH2 0 -7.141 -1.219 -0.179 -8D0 C13 C CH2 0 -6.844 0.213 0.250 -8D0 C14 C CH2 0 -6.397 -3.618 -0.132 -8D0 C15 C CH3 0 -5.106 2.636 1.412 -8D0 C16 C CH3 0 -5.933 3.012 -0.921 -8D0 C17 C CT 0 1.114 1.753 -0.289 -8D0 C18 C CH2 0 2.250 0.731 0.038 -8D0 C19 C CH3 0 1.269 2.149 -1.768 -8D0 C20 C CH3 0 1.326 3.027 0.552 -8D0 C21 C CH2 0 3.699 1.133 -0.224 -8D0 C22 C CH2 0 4.692 0.168 0.377 -8D0 C23 C CH2 0 6.119 0.387 -0.061 -8D0 C24 C CH2 0 7.084 -0.686 0.429 -8D0 C25 C CH2 0 8.530 -0.380 0.091 -8D0 C6 C CR66 0 -2.727 1.448 -0.190 -8D0 C7 C CH1 0 -4.411 -0.296 0.540 -8D0 C8 C CH1 0 -5.430 0.627 -0.164 -8D0 C9 C CT 0 -5.088 2.128 -0.023 -8D0 O1 O O2 0 -3.734 2.307 -0.563 -8D0 O2 O OH1 0 -7.625 -4.134 0.374 -8D0 O3 O OH1 0 -1.913 -1.832 1.242 -8D0 C26 C CSP 0 10.171 -2.359 -0.099 -8D0 S1 S S1 0 11.285 -3.358 -0.628 -8D0 H1 H H 0 -1.318 2.812 -0.762 -8D0 H2 H H 0 0.188 -0.637 0.739 -8D0 H6 H H 0 -4.092 -2.355 0.551 -8D0 H7 H H 0 -4.536 -1.819 -0.872 -8D0 H8 H H 0 -6.242 -2.232 1.362 -8D0 H9 H H 0 -8.034 -1.464 0.127 -8D0 H10 H H 0 -7.135 -1.268 -1.153 -8D0 H11 H H 0 -6.932 0.288 1.224 -8D0 H12 H H 0 -7.497 0.816 -0.162 -8D0 H13 H H 0 -5.665 -4.212 0.138 -8D0 H14 H H 0 -6.433 -3.610 -1.111 -8D0 H15 H H 0 -5.382 1.924 2.011 -8D0 H16 H H 0 -5.731 3.376 1.490 -8D0 H17 H H 0 -4.221 2.941 1.667 -8D0 H18 H H 0 -5.944 2.645 -1.820 -8D0 H19 H H 0 -5.557 3.907 -0.943 -8D0 H20 H H 0 -6.841 3.052 -0.579 -8D0 H21 H H 0 2.067 -0.082 -0.478 -8D0 H22 H H 0 2.169 0.498 0.987 -8D0 H23 H H 0 0.589 2.799 -2.012 -8D0 H24 H H 0 1.172 1.359 -2.327 -8D0 H25 H H 0 2.145 2.543 -1.920 -8D0 H26 H H 0 1.955 2.846 1.272 -8D0 H27 H H 0 0.483 3.319 0.940 -8D0 H28 H H 0 1.680 3.743 -0.005 -8D0 H29 H H 0 3.865 2.026 0.145 -8D0 H30 H H 0 3.853 1.174 -1.191 -8D0 H31 H H 0 4.427 -0.745 0.134 -8D0 H32 H H 0 4.649 0.239 1.354 -8D0 H33 H H 0 6.420 1.259 0.272 -8D0 H34 H H 0 6.148 0.415 -1.041 -8D0 H35 H H 0 6.838 -1.544 0.025 -8D0 H36 H H 0 6.997 -0.774 1.401 -8D0 H37 H H 0 8.588 -0.040 -0.828 -8D0 H38 H H 0 8.869 0.314 0.696 -8D0 H39 H H 0 -4.597 -0.254 1.505 -8D0 H40 H H 0 -5.370 0.424 -1.132 -8D0 H41 H H 0 -7.750 -4.915 0.067 -8D0 H42 H H 0 -2.138 -1.926 2.068 +8D0 C1 C1 C CR16 0 -1.373 2.056 -0.175 +8D0 C2 C2 C CR6 0 -0.265 1.230 0.019 +8D0 C3 C3 C CR16 0 -0.572 -0.092 0.377 +8D0 C4 C4 C CR6 0 -1.874 -0.537 0.562 +8D0 C5 C5 C CR66 0 -2.990 0.291 0.347 +8D0 N1 N1 N N20 0 9.282 -2.374 0.182 +8D0 C10 C6 C CH2 0 -4.899 -1.433 -0.100 +8D0 C11 C7 C CH1 0 -6.353 -1.859 0.187 +8D0 C12 C8 C CH2 0 -7.328 -0.727 -0.176 +8D0 C13 C9 C CH2 0 -6.896 0.642 0.355 +8D0 C14 C10 C CH2 0 -6.731 -3.194 -0.444 +8D0 C15 C11 C CH3 0 -5.010 3.012 1.669 +8D0 C16 C12 C CH3 0 -5.615 3.515 -0.724 +8D0 C17 C13 C CT 0 1.199 1.743 -0.170 +8D0 C18 C14 C CH2 0 2.319 0.665 0.053 +8D0 C19 C15 C CH3 0 1.352 2.304 -1.609 +8D0 C20 C16 C CH3 0 1.439 2.907 0.828 +8D0 C21 C17 C CH2 0 3.836 0.878 -0.078 +8D0 C22 C18 C CH2 0 4.698 -0.355 0.196 +8D0 C23 C19 C CH2 0 6.206 -0.154 0.059 +8D0 C24 C20 C CH2 0 7.062 -1.384 0.359 +8D0 C25 C21 C CH2 0 8.565 -1.125 0.312 +8D0 C6 C22 C CR66 0 -2.678 1.604 0.019 +8D0 C7 C23 C CH1 0 -4.473 -0.082 0.504 +8D0 C8 C24 C CH1 0 -5.445 1.012 -0.025 +8D0 C9 C25 C CT 0 -5.000 2.487 0.229 +8D0 O1 O1 O O 0 -3.601 2.592 -0.218 +8D0 O2 O2 O OH1 0 -7.944 -3.717 0.087 +8D0 O3 O3 O OH1 0 -1.791 -1.859 0.915 +8D0 C26 C26 C CSP 0 9.976 -3.176 -0.291 +8D0 S1 S1 S S1 0 10.949 -4.295 -0.955 +8D0 H1 H1 H H 0 -1.243 2.966 -0.413 +8D0 H2 H2 H H 0 0.128 -0.705 0.526 +8D0 H6 H6 H H 0 -4.311 -2.133 0.243 +8D0 H7 H7 H H 0 -4.768 -1.400 -1.079 +8D0 H8 H8 H H 0 -6.430 -1.996 1.159 +8D0 H9 H9 H H 0 -8.215 -0.941 0.186 +8D0 H10 H10 H H 0 -7.414 -0.674 -1.153 +8D0 H11 H11 H H 0 -7.507 1.322 0.001 +8D0 H12 H12 H H 0 -6.987 0.648 1.335 +8D0 H13 H13 H H 0 -6.829 -3.086 -1.422 +8D0 H14 H14 H H 0 -6.010 -3.853 -0.287 +8D0 H15 H15 H H 0 -5.926 3.125 1.970 +8D0 H16 H16 H H 0 -4.551 3.867 1.710 +8D0 H17 H17 H H 0 -4.558 2.383 2.252 +8D0 H18 H18 H H 0 -5.171 4.374 -0.620 +8D0 H19 H19 H H 0 -6.561 3.616 -0.528 +8D0 H20 H20 H H 0 -5.510 3.214 -1.641 +8D0 H21 H21 H H 0 2.184 0.313 0.961 +8D0 H22 H22 H H 0 2.108 -0.079 -0.554 +8D0 H23 H23 H H 0 0.699 3.007 -1.768 +8D0 H24 H24 H H 0 1.208 1.589 -2.253 +8D0 H25 H25 H H 0 2.243 2.675 -1.738 +8D0 H26 H26 H H 0 2.334 3.274 0.715 +8D0 H27 H27 H H 0 1.341 2.579 1.739 +8D0 H28 H28 H H 0 0.790 3.616 0.678 +8D0 H29 H29 H H 0 4.036 1.194 -0.986 +8D0 H30 H30 H H 0 4.113 1.588 0.541 +8D0 H31 H31 H H 0 4.507 -0.669 1.108 +8D0 H32 H32 H H 0 4.423 -1.069 -0.421 +8D0 H33 H33 H H 0 6.396 0.142 -0.859 +8D0 H34 H34 H H 0 6.477 0.574 0.662 +8D0 H35 H35 H H 0 6.842 -2.091 -0.287 +8D0 H36 H36 H H 0 6.843 -1.718 1.258 +8D0 H37 H37 H H 0 8.845 -0.674 1.136 +8D0 H38 H38 H H 0 8.781 -0.548 -0.452 +8D0 H39 H39 H H 0 -4.622 -0.156 1.500 +8D0 H40 H40 H H 0 -5.400 0.907 -1.000 +8D0 H41 H41 H H 0 -8.117 -4.458 -0.284 +8D0 H42 H42 H H 0 -2.486 -2.215 1.222 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8D0 C1 C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,2|C<4>} +8D0 C2 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC3){1|C<3>,2|O<2>} +8D0 C3 C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|H<1>} +8D0 C4 C[6a](C[6,6a]C[6,6a]C[6,6])(C[6a]C[6a]H)(OH){1|C<3>,1|H<1>,1|O<2>,3|C<4>} +8D0 C5 C[6,6a](C[6,6]C[6,6]C[6]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]O){1|C<3>,3|C<4>,5|H<1>} +8D0 N1 N(CCHH)(CS) +8D0 C10 C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]CH)(H)2{2|C<3>,2|C<4>,3|H<1>} +8D0 C11 C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CHHO)(H){1|C<3>,1|C<4>,3|H<1>} +8D0 C12 C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(H)2{2|C<4>,3|H<1>} +8D0 C13 C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(H)2{1|C<3>,1|O<2>,2|H<1>,4|C<4>} +8D0 C14 C(C[6]C[6]2H)(OH)(H)2 +8D0 C15 C(C[6]C[6,6]O[6]C)(H)3 +8D0 C16 C(C[6]C[6,6]O[6]C)(H)3 +8D0 C17 C(C[6a]C[6a]2)(CCHH)(CH3)2 +8D0 C18 C(CC[6a]CC)(CCHH)(H)2 +8D0 C19 C(CC[6a]CC)(H)3 +8D0 C20 C(CC[6a]CC)(H)3 +8D0 C21 C(CCHH)2(H)2 +8D0 C22 C(CCHH)2(H)2 +8D0 C23 C(CCHH)2(H)2 +8D0 C24 C(CCHH)(CHHN)(H)2 +8D0 C25 C(CCHH)(NC)(H)2 +8D0 C6 C[6,6a](C[6,6a]C[6,6]C[6a])(C[6a]C[6a]H)(O[6]C[6]){1|C<3>,1|H<1>,1|O<2>,5|C<4>} +8D0 C7 C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2H)(C[6]C[6]HH)(H){2|C<3>,2|O<2>,3|H<1>,4|C<4>} +8D0 C8 C[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[6]HH)(C[6]O[6]CC)(H){1|C<4>,2|C<3>,4|H<1>} +8D0 C9 C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6,6a])(CH3)2{2|C<3>,2|C<4>,3|H<1>} +8D0 O1 O[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]CC){2|C<3>,2|C<4>,2|H<1>} +8D0 O2 O(CC[6]HH)(H) +8D0 O3 O(C[6a]C[6,6a]C[6a])(H) +8D0 C26 C(NC)(S) +8D0 S1 S(CN) +8D0 H1 H(C[6a]C[6,6a]C[6a]) +8D0 H2 H(C[6a]C[6a]2) +8D0 H6 H(C[6]C[6,6]C[6]H) +8D0 H7 H(C[6]C[6,6]C[6]H) +8D0 H8 H(C[6]C[6]2C) +8D0 H9 H(C[6]C[6]2H) +8D0 H10 H(C[6]C[6]2H) +8D0 H11 H(C[6]C[6,6]C[6]H) +8D0 H12 H(C[6]C[6,6]C[6]H) +8D0 H13 H(CC[6]HO) +8D0 H14 H(CC[6]HO) +8D0 H15 H(CC[6]HH) +8D0 H16 H(CC[6]HH) +8D0 H17 H(CC[6]HH) +8D0 H18 H(CC[6]HH) +8D0 H19 H(CC[6]HH) +8D0 H20 H(CC[6]HH) +8D0 H21 H(CCCH) +8D0 H22 H(CCCH) +8D0 H23 H(CCHH) +8D0 H24 H(CCHH) +8D0 H25 H(CCHH) +8D0 H26 H(CCHH) +8D0 H27 H(CCHH) +8D0 H28 H(CCHH) +8D0 H29 H(CCCH) +8D0 H30 H(CCCH) +8D0 H31 H(CCCH) +8D0 H32 H(CCCH) +8D0 H33 H(CCCH) +8D0 H34 H(CCCH) +8D0 H35 H(CCCH) +8D0 H36 H(CCCH) +8D0 H37 H(CCHN) +8D0 H38 H(CCHN) +8D0 H39 H(C[6,6]C[6,6a]C[6,6]C[6]) +8D0 H40 H(C[6,6]C[6,6]C[6]2) +8D0 H41 H(OC) +8D0 H42 H(OC[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8D0 C23 C24 SINGLE n 1.523 0.0117 1.523 0.0117 -8D0 C22 C23 SINGLE n 1.509 0.0200 1.509 0.0200 -8D0 C24 C25 SINGLE n 1.516 0.0157 1.516 0.0157 -8D0 C17 C19 SINGLE n 1.532 0.0111 1.532 0.0111 -8D0 C21 C22 SINGLE n 1.509 0.0200 1.509 0.0200 -8D0 C18 C21 SINGLE n 1.523 0.0117 1.523 0.0117 -8D0 C17 C18 SINGLE n 1.548 0.0123 1.548 0.0123 -8D0 N1 C25 SINGLE n 1.474 0.0186 1.474 0.0186 -8D0 C17 C20 SINGLE n 1.532 0.0111 1.532 0.0111 -8D0 C2 C17 SINGLE n 1.535 0.0100 1.535 0.0100 -8D0 C2 C3 SINGLE y 1.391 0.0157 1.391 0.0157 -8D0 C3 C4 DOUBLE y 1.383 0.0118 1.383 0.0118 -8D0 C4 O3 SINGLE n 1.374 0.0155 1.374 0.0155 -8D0 C1 C2 DOUBLE y 1.393 0.0101 1.393 0.0101 -8D0 C4 C5 SINGLE y 1.408 0.0100 1.408 0.0100 -8D0 C14 O2 SINGLE n 1.425 0.0187 1.425 0.0187 -8D0 C1 C6 SINGLE y 1.390 0.0100 1.390 0.0100 -8D0 C5 C6 DOUBLE y 1.389 0.0100 1.389 0.0100 -8D0 C5 C7 SINGLE n 1.525 0.0100 1.525 0.0100 -8D0 C10 C7 SINGLE n 1.533 0.0127 1.533 0.0127 -8D0 C10 C11 SINGLE n 1.524 0.0100 1.524 0.0100 -8D0 C6 O1 SINGLE n 1.371 0.0100 1.371 0.0100 -8D0 C11 C14 SINGLE n 1.520 0.0100 1.520 0.0100 -8D0 C7 C8 SINGLE n 1.539 0.0100 1.539 0.0100 -8D0 C11 C12 SINGLE n 1.524 0.0100 1.524 0.0100 -8D0 C9 O1 SINGLE n 1.465 0.0100 1.465 0.0100 -8D0 C8 C9 SINGLE n 1.534 0.0176 1.534 0.0176 -8D0 C13 C8 SINGLE n 1.529 0.0100 1.529 0.0100 +8D0 C23 C24 SINGLE n 1.525 0.0102 1.525 0.0102 +8D0 C22 C23 SINGLE n 1.523 0.0122 1.523 0.0122 +8D0 C24 C25 SINGLE n 1.514 0.0200 1.514 0.0200 +8D0 C17 C19 SINGLE n 1.537 0.0100 1.537 0.0100 +8D0 C21 C22 SINGLE n 1.523 0.0122 1.523 0.0122 +8D0 C18 C21 SINGLE n 1.526 0.0103 1.526 0.0103 +8D0 C17 C18 SINGLE n 1.548 0.0100 1.548 0.0100 +8D0 N1 C25 SINGLE n 1.446 0.0106 1.446 0.0106 +8D0 C17 C20 SINGLE n 1.537 0.0100 1.537 0.0100 +8D0 C2 C17 SINGLE n 1.536 0.0100 1.536 0.0100 +8D0 C2 C3 SINGLE y 1.394 0.0117 1.394 0.0117 +8D0 C3 C4 DOUBLE y 1.389 0.0100 1.389 0.0100 +8D0 C4 O3 SINGLE n 1.368 0.0102 1.368 0.0102 +8D0 C1 C2 DOUBLE y 1.380 0.0132 1.380 0.0132 +8D0 C4 C5 SINGLE y 1.397 0.0101 1.397 0.0101 +8D0 C14 O2 SINGLE n 1.422 0.0156 1.422 0.0156 +8D0 C1 C6 SINGLE y 1.395 0.0100 1.395 0.0100 +8D0 C5 C6 DOUBLE y 1.385 0.0100 1.385 0.0100 +8D0 C5 C7 SINGLE n 1.524 0.0100 1.524 0.0100 +8D0 C10 C7 SINGLE n 1.527 0.0100 1.527 0.0100 +8D0 C10 C11 SINGLE n 1.525 0.0127 1.525 0.0127 +8D0 C6 O1 SINGLE n 1.366 0.0100 1.366 0.0100 +8D0 C11 C14 SINGLE n 1.518 0.0100 1.518 0.0100 +8D0 C7 C8 SINGLE n 1.540 0.0100 1.540 0.0100 +8D0 C11 C12 SINGLE n 1.512 0.0159 1.512 0.0159 +8D0 C9 O1 SINGLE n 1.466 0.0100 1.466 0.0100 +8D0 C8 C9 SINGLE n 1.526 0.0171 1.526 0.0171 +8D0 C13 C8 SINGLE n 1.531 0.0100 1.531 0.0100 8D0 C12 C13 SINGLE n 1.523 0.0100 1.523 0.0100 -8D0 C15 C9 SINGLE n 1.516 0.0100 1.516 0.0100 -8D0 C16 C9 SINGLE n 1.516 0.0100 1.516 0.0100 -8D0 N1 C26 DOUBLE n 1.161 0.0200 1.161 0.0200 -8D0 C26 S1 DOUBLE n 1.587 0.0100 1.587 0.0100 -8D0 C1 H1 SINGLE n 1.082 0.0130 0.959 0.0200 -8D0 C3 H2 SINGLE n 1.082 0.0130 0.940 0.0120 -8D0 C10 H6 SINGLE n 1.089 0.0100 0.985 0.0175 -8D0 C10 H7 SINGLE n 1.089 0.0100 0.985 0.0175 -8D0 C11 H8 SINGLE n 1.089 0.0100 0.988 0.0159 -8D0 C12 H9 SINGLE n 1.089 0.0100 0.975 0.0129 -8D0 C12 H10 SINGLE n 1.089 0.0100 0.975 0.0129 -8D0 C13 H11 SINGLE n 1.089 0.0100 0.981 0.0140 -8D0 C13 H12 SINGLE n 1.089 0.0100 0.981 0.0140 -8D0 C14 H13 SINGLE n 1.089 0.0100 0.980 0.0170 -8D0 C14 H14 SINGLE n 1.089 0.0100 0.980 0.0170 -8D0 C15 H15 SINGLE n 1.089 0.0100 0.971 0.0171 -8D0 C15 H16 SINGLE n 1.089 0.0100 0.971 0.0171 -8D0 C15 H17 SINGLE n 1.089 0.0100 0.971 0.0171 -8D0 C16 H18 SINGLE n 1.089 0.0100 0.971 0.0171 -8D0 C16 H19 SINGLE n 1.089 0.0100 0.971 0.0171 -8D0 C16 H20 SINGLE n 1.089 0.0100 0.971 0.0171 -8D0 C18 H21 SINGLE n 1.089 0.0100 0.980 0.0160 -8D0 C18 H22 SINGLE n 1.089 0.0100 0.980 0.0160 -8D0 C19 H23 SINGLE n 1.089 0.0100 0.973 0.0141 -8D0 C19 H24 SINGLE n 1.089 0.0100 0.973 0.0141 -8D0 C19 H25 SINGLE n 1.089 0.0100 0.973 0.0141 -8D0 C20 H26 SINGLE n 1.089 0.0100 0.973 0.0141 -8D0 C20 H27 SINGLE n 1.089 0.0100 0.973 0.0141 -8D0 C20 H28 SINGLE n 1.089 0.0100 0.973 0.0141 -8D0 C21 H29 SINGLE n 1.089 0.0100 0.981 0.0163 -8D0 C21 H30 SINGLE n 1.089 0.0100 0.981 0.0163 -8D0 C22 H31 SINGLE n 1.089 0.0100 0.981 0.0163 -8D0 C22 H32 SINGLE n 1.089 0.0100 0.981 0.0163 -8D0 C23 H33 SINGLE n 1.089 0.0100 0.981 0.0163 -8D0 C23 H34 SINGLE n 1.089 0.0100 0.981 0.0163 -8D0 C24 H35 SINGLE n 1.089 0.0100 0.980 0.0160 -8D0 C24 H36 SINGLE n 1.089 0.0100 0.980 0.0160 -8D0 C25 H37 SINGLE n 1.089 0.0100 0.981 0.0135 -8D0 C25 H38 SINGLE n 1.089 0.0100 0.981 0.0135 -8D0 C7 H39 SINGLE n 1.089 0.0100 0.984 0.0100 -8D0 C8 H40 SINGLE n 1.089 0.0100 0.990 0.0155 -8D0 O2 H41 SINGLE n 0.970 0.0120 0.848 0.0200 -8D0 O3 H42 SINGLE n 0.966 0.0059 0.861 0.0200 +8D0 C15 C9 SINGLE n 1.522 0.0100 1.522 0.0100 +8D0 C16 C9 SINGLE n 1.522 0.0100 1.522 0.0100 +8D0 N1 C26 DOUBLE n 1.161 0.0182 1.161 0.0182 +8D0 C26 S1 DOUBLE n 1.625 0.0200 1.625 0.0200 +8D0 C1 H1 SINGLE n 1.085 0.0150 0.949 0.0198 +8D0 C3 H2 SINGLE n 1.085 0.0150 0.944 0.0100 +8D0 C10 H6 SINGLE n 1.092 0.0100 0.985 0.0175 +8D0 C10 H7 SINGLE n 1.092 0.0100 0.985 0.0175 +8D0 C11 H8 SINGLE n 1.092 0.0100 0.984 0.0174 +8D0 C12 H9 SINGLE n 1.092 0.0100 0.981 0.0166 +8D0 C12 H10 SINGLE n 1.092 0.0100 0.981 0.0166 +8D0 C13 H11 SINGLE n 1.092 0.0100 0.982 0.0171 +8D0 C13 H12 SINGLE n 1.092 0.0100 0.982 0.0171 +8D0 C14 H13 SINGLE n 1.092 0.0100 0.988 0.0153 +8D0 C14 H14 SINGLE n 1.092 0.0100 0.988 0.0153 +8D0 C15 H15 SINGLE n 1.092 0.0100 0.970 0.0184 +8D0 C15 H16 SINGLE n 1.092 0.0100 0.970 0.0184 +8D0 C15 H17 SINGLE n 1.092 0.0100 0.970 0.0184 +8D0 C16 H18 SINGLE n 1.092 0.0100 0.970 0.0184 +8D0 C16 H19 SINGLE n 1.092 0.0100 0.970 0.0184 +8D0 C16 H20 SINGLE n 1.092 0.0100 0.970 0.0184 +8D0 C18 H21 SINGLE n 1.092 0.0100 0.980 0.0200 +8D0 C18 H22 SINGLE n 1.092 0.0100 0.980 0.0200 +8D0 C19 H23 SINGLE n 1.092 0.0100 0.972 0.0176 +8D0 C19 H24 SINGLE n 1.092 0.0100 0.972 0.0176 +8D0 C19 H25 SINGLE n 1.092 0.0100 0.972 0.0176 +8D0 C20 H26 SINGLE n 1.092 0.0100 0.972 0.0176 +8D0 C20 H27 SINGLE n 1.092 0.0100 0.972 0.0176 +8D0 C20 H28 SINGLE n 1.092 0.0100 0.972 0.0176 +8D0 C21 H29 SINGLE n 1.092 0.0100 0.982 0.0163 +8D0 C21 H30 SINGLE n 1.092 0.0100 0.982 0.0163 +8D0 C22 H31 SINGLE n 1.092 0.0100 0.982 0.0163 +8D0 C22 H32 SINGLE n 1.092 0.0100 0.982 0.0163 +8D0 C23 H33 SINGLE n 1.092 0.0100 0.982 0.0163 +8D0 C23 H34 SINGLE n 1.092 0.0100 0.982 0.0163 +8D0 C24 H35 SINGLE n 1.092 0.0100 0.982 0.0161 +8D0 C24 H36 SINGLE n 1.092 0.0100 0.982 0.0161 +8D0 C25 H37 SINGLE n 1.092 0.0100 0.980 0.0171 +8D0 C25 H38 SINGLE n 1.092 0.0100 0.980 0.0171 +8D0 C7 H39 SINGLE n 1.092 0.0100 1.006 0.0200 +8D0 C8 H40 SINGLE n 1.092 0.0100 0.980 0.0100 +8D0 O2 H41 SINGLE n 0.972 0.0180 0.846 0.0200 +8D0 O3 H42 SINGLE n 0.966 0.0059 0.851 0.0200 loop_ _chem_comp_angle.comp_id @@ -180,143 +256,143 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8D0 C2 C1 C6 120.533 1.50 -8D0 C2 C1 H1 119.214 1.50 -8D0 C6 C1 H1 120.253 1.50 -8D0 C17 C2 C3 120.744 1.79 -8D0 C17 C2 C1 120.802 1.50 -8D0 C3 C2 C1 118.454 1.50 -8D0 C2 C3 C4 120.990 1.50 -8D0 C2 C3 H2 119.222 1.50 -8D0 C4 C3 H2 119.788 1.50 -8D0 C3 C4 O3 120.748 3.00 -8D0 C3 C4 C5 121.383 1.50 -8D0 O3 C4 C5 117.868 2.42 -8D0 C4 C5 C6 117.468 1.75 -8D0 C4 C5 C7 121.823 1.99 -8D0 C6 C5 C7 120.709 1.50 -8D0 C25 N1 C26 155.949 3.00 -8D0 C7 C10 C11 113.798 2.35 -8D0 C7 C10 H6 109.195 1.50 -8D0 C7 C10 H7 109.195 1.50 -8D0 C11 C10 H6 108.851 1.50 -8D0 C11 C10 H7 108.851 1.50 -8D0 H6 C10 H7 107.853 1.50 +8D0 C2 C1 C6 120.217 1.50 +8D0 C2 C1 H1 119.857 1.50 +8D0 C6 C1 H1 119.926 1.50 +8D0 C17 C2 C3 120.601 3.00 +8D0 C17 C2 C1 121.061 2.49 +8D0 C3 C2 C1 118.337 1.50 +8D0 C2 C3 C4 120.615 1.50 +8D0 C2 C3 H2 119.410 1.50 +8D0 C4 C3 H2 119.976 1.50 +8D0 C3 C4 O3 119.331 3.00 +8D0 C3 C4 C5 121.191 1.50 +8D0 O3 C4 C5 119.478 3.00 +8D0 C4 C5 C6 117.914 1.88 +8D0 C4 C5 C7 122.216 3.00 +8D0 C6 C5 C7 119.869 1.54 +8D0 C25 N1 C26 158.868 3.00 +8D0 C7 C10 C11 113.584 3.00 +8D0 C7 C10 H6 109.232 1.50 +8D0 C7 C10 H7 109.232 1.50 +8D0 C11 C10 H6 108.884 1.50 +8D0 C11 C10 H7 108.884 1.50 +8D0 H6 C10 H7 107.838 1.50 8D0 C10 C11 C14 113.171 1.50 -8D0 C10 C11 C12 109.566 1.50 -8D0 C10 C11 H8 107.516 1.50 -8D0 C14 C11 C12 111.331 1.62 -8D0 C14 C11 H8 107.420 1.84 -8D0 C12 C11 H8 107.583 1.50 -8D0 C11 C12 C13 112.001 1.50 -8D0 C11 C12 H9 109.162 1.50 -8D0 C11 C12 H10 109.162 1.50 -8D0 C13 C12 H9 109.084 1.50 -8D0 C13 C12 H10 109.084 1.50 -8D0 H9 C12 H10 107.870 1.50 -8D0 C8 C13 C12 111.804 1.50 -8D0 C8 C13 H11 109.132 1.50 -8D0 C8 C13 H12 109.132 1.50 -8D0 C12 C13 H11 109.342 1.50 -8D0 C12 C13 H12 109.342 1.50 -8D0 H11 C13 H12 107.932 1.50 -8D0 O2 C14 C11 111.464 2.00 -8D0 O2 C14 H13 109.070 1.50 -8D0 O2 C14 H14 109.070 1.50 -8D0 C11 C14 H13 109.628 1.50 -8D0 C11 C14 H14 109.628 1.50 -8D0 H13 C14 H14 107.925 1.50 -8D0 C9 C15 H15 109.468 1.50 -8D0 C9 C15 H16 109.468 1.50 -8D0 C9 C15 H17 109.468 1.50 -8D0 H15 C15 H16 109.399 1.50 -8D0 H15 C15 H17 109.399 1.50 -8D0 H16 C15 H17 109.399 1.50 -8D0 C9 C16 H18 109.468 1.50 -8D0 C9 C16 H19 109.468 1.50 -8D0 C9 C16 H20 109.468 1.50 -8D0 H18 C16 H19 109.399 1.50 -8D0 H18 C16 H20 109.399 1.50 -8D0 H19 C16 H20 109.399 1.50 -8D0 C19 C17 C18 108.837 2.46 -8D0 C19 C17 C20 106.835 1.50 -8D0 C19 C17 C2 110.574 1.59 -8D0 C18 C17 C20 108.837 2.46 -8D0 C18 C17 C2 111.348 1.78 -8D0 C20 C17 C2 110.574 1.59 -8D0 C21 C18 C17 115.754 1.50 -8D0 C21 C18 H21 108.801 1.50 -8D0 C21 C18 H22 108.801 1.50 -8D0 C17 C18 H21 107.609 1.50 -8D0 C17 C18 H22 107.609 1.50 -8D0 H21 C18 H22 107.445 1.50 -8D0 C17 C19 H23 109.570 1.50 -8D0 C17 C19 H24 109.570 1.50 -8D0 C17 C19 H25 109.570 1.50 -8D0 H23 C19 H24 109.375 1.50 -8D0 H23 C19 H25 109.375 1.50 -8D0 H24 C19 H25 109.375 1.50 -8D0 C17 C20 H26 109.570 1.50 -8D0 C17 C20 H27 109.570 1.50 -8D0 C17 C20 H28 109.570 1.50 -8D0 H26 C20 H27 109.375 1.50 -8D0 H26 C20 H28 109.375 1.50 -8D0 H27 C20 H28 109.375 1.50 -8D0 C22 C21 C18 114.183 2.57 -8D0 C22 C21 H29 108.698 1.50 -8D0 C22 C21 H30 108.698 1.50 -8D0 C18 C21 H29 108.801 1.50 -8D0 C18 C21 H30 108.801 1.50 -8D0 H29 C21 H30 107.646 1.50 -8D0 C23 C22 C21 114.243 1.69 -8D0 C23 C22 H31 108.698 1.50 -8D0 C23 C22 H32 108.698 1.50 -8D0 C21 C22 H31 108.698 1.50 -8D0 C21 C22 H32 108.698 1.50 -8D0 H31 C22 H32 107.646 1.50 -8D0 C24 C23 C22 113.853 2.32 -8D0 C24 C23 H33 108.806 1.50 -8D0 C24 C23 H34 108.806 1.50 -8D0 C22 C23 H33 108.698 1.50 -8D0 C22 C23 H34 108.698 1.50 -8D0 H33 C23 H34 107.646 1.50 -8D0 C23 C24 C25 112.984 1.50 -8D0 C23 C24 H35 109.041 1.50 -8D0 C23 C24 H36 109.041 1.50 -8D0 C25 C24 H35 108.887 1.50 -8D0 C25 C24 H36 108.887 1.50 -8D0 H35 C24 H36 107.927 1.57 -8D0 C24 C25 N1 110.221 1.95 -8D0 C24 C25 H37 109.449 1.50 -8D0 C24 C25 H38 109.449 1.50 -8D0 N1 C25 H37 109.306 1.50 -8D0 N1 C25 H38 109.306 1.50 -8D0 H37 C25 H38 108.106 1.50 -8D0 C1 C6 C5 121.172 1.50 -8D0 C1 C6 O1 115.929 1.50 -8D0 C5 C6 O1 122.899 1.50 -8D0 C5 C7 C10 113.772 1.50 -8D0 C5 C7 C8 111.945 1.50 -8D0 C5 C7 H39 107.098 1.50 -8D0 C10 C7 C8 109.766 1.50 -8D0 C10 C7 H39 106.820 1.50 -8D0 C8 C7 H39 107.285 1.50 -8D0 C7 C8 C9 110.815 2.54 -8D0 C7 C8 C13 109.744 1.50 -8D0 C7 C8 H40 107.515 1.50 -8D0 C9 C8 C13 115.566 1.50 -8D0 C9 C8 H40 107.144 1.50 -8D0 C13 C8 H40 106.468 1.50 -8D0 O1 C9 C8 107.675 1.50 -8D0 O1 C9 C15 105.725 2.47 -8D0 O1 C9 C16 105.725 2.47 -8D0 C8 C9 C15 113.133 1.50 -8D0 C8 C9 C16 113.133 1.50 -8D0 C15 C9 C16 110.790 1.50 -8D0 C6 O1 C9 118.201 1.50 -8D0 C14 O2 H41 109.369 3.00 -8D0 C4 O3 H42 120.000 3.00 -8D0 N1 C26 S1 176.131 1.53 +8D0 C10 C11 C12 109.556 1.50 +8D0 C10 C11 H8 107.539 1.63 +8D0 C14 C11 C12 111.358 2.16 +8D0 C14 C11 H8 107.351 2.95 +8D0 C12 C11 H8 107.539 2.72 +8D0 C11 C12 C13 112.162 1.50 +8D0 C11 C12 H9 109.154 1.50 +8D0 C11 C12 H10 109.154 1.50 +8D0 C13 C12 H9 109.143 1.50 +8D0 C13 C12 H10 109.143 1.50 +8D0 H9 C12 H10 107.876 2.16 +8D0 C8 C13 C12 111.794 2.48 +8D0 C8 C13 H11 109.410 1.50 +8D0 C8 C13 H12 109.410 1.50 +8D0 C12 C13 H11 109.398 1.50 +8D0 C12 C13 H12 109.398 1.50 +8D0 H11 C13 H12 107.922 1.50 +8D0 O2 C14 C11 111.710 3.00 +8D0 O2 C14 H13 109.108 1.50 +8D0 O2 C14 H14 109.108 1.50 +8D0 C11 C14 H13 109.653 1.50 +8D0 C11 C14 H14 109.653 1.50 +8D0 H13 C14 H14 107.901 1.50 +8D0 C9 C15 H15 109.519 1.50 +8D0 C9 C15 H16 109.519 1.50 +8D0 C9 C15 H17 109.519 1.50 +8D0 H15 C15 H16 109.396 1.50 +8D0 H15 C15 H17 109.396 1.50 +8D0 H16 C15 H17 109.396 1.50 +8D0 C9 C16 H18 109.519 1.50 +8D0 C9 C16 H19 109.519 1.50 +8D0 C9 C16 H20 109.519 1.50 +8D0 H18 C16 H19 109.396 1.50 +8D0 H18 C16 H20 109.396 1.50 +8D0 H19 C16 H20 109.396 1.50 +8D0 C19 C17 C18 108.250 3.00 +8D0 C19 C17 C20 107.086 1.50 +8D0 C19 C17 C2 110.560 2.97 +8D0 C18 C17 C20 108.250 3.00 +8D0 C18 C17 C2 111.048 3.00 +8D0 C20 C17 C2 110.560 2.97 +8D0 C21 C18 C17 115.978 3.00 +8D0 C21 C18 H21 108.202 1.50 +8D0 C21 C18 H22 108.202 1.50 +8D0 C17 C18 H21 108.339 1.50 +8D0 C17 C18 H22 108.339 1.50 +8D0 H21 C18 H22 107.433 1.50 +8D0 C17 C19 H23 109.493 1.50 +8D0 C17 C19 H24 109.493 1.50 +8D0 C17 C19 H25 109.493 1.50 +8D0 H23 C19 H24 109.326 1.62 +8D0 H23 C19 H25 109.326 1.62 +8D0 H24 C19 H25 109.326 1.62 +8D0 C17 C20 H26 109.493 1.50 +8D0 C17 C20 H27 109.493 1.50 +8D0 C17 C20 H28 109.493 1.50 +8D0 H26 C20 H27 109.326 1.62 +8D0 H26 C20 H28 109.326 1.62 +8D0 H27 C20 H28 109.326 1.62 +8D0 C22 C21 C18 114.412 3.00 +8D0 C22 C21 H29 108.648 1.50 +8D0 C22 C21 H30 108.648 1.50 +8D0 C18 C21 H29 109.117 1.50 +8D0 C18 C21 H30 109.117 1.50 +8D0 H29 C21 H30 107.566 1.82 +8D0 C23 C22 C21 114.444 3.00 +8D0 C23 C22 H31 108.648 1.50 +8D0 C23 C22 H32 108.648 1.50 +8D0 C21 C22 H31 108.648 1.50 +8D0 C21 C22 H32 108.648 1.50 +8D0 H31 C22 H32 107.566 1.82 +8D0 C24 C23 C22 113.864 3.00 +8D0 C24 C23 H33 108.819 1.50 +8D0 C24 C23 H34 108.819 1.50 +8D0 C22 C23 H33 108.648 1.50 +8D0 C22 C23 H34 108.648 1.50 +8D0 H33 C23 H34 107.566 1.82 +8D0 C23 C24 C25 113.139 1.50 +8D0 C23 C24 H35 108.993 1.92 +8D0 C23 C24 H36 108.993 1.92 +8D0 C25 C24 H35 108.554 3.00 +8D0 C25 C24 H36 108.554 3.00 +8D0 H35 C24 H36 107.958 2.23 +8D0 C24 C25 N1 109.740 1.50 +8D0 C24 C25 H37 109.346 1.50 +8D0 C24 C25 H38 109.346 1.50 +8D0 N1 C25 H37 109.281 1.50 +8D0 N1 C25 H38 109.281 1.50 +8D0 H37 C25 H38 108.186 3.00 +8D0 C1 C6 C5 121.726 1.50 +8D0 C1 C6 O1 115.142 1.89 +8D0 C5 C6 O1 123.132 1.50 +8D0 C5 C7 C10 113.870 1.50 +8D0 C5 C7 C8 111.633 2.31 +8D0 C5 C7 H39 106.959 2.16 +8D0 C10 C7 C8 109.868 1.50 +8D0 C10 C7 H39 106.561 1.50 +8D0 C8 C7 H39 107.212 1.50 +8D0 C7 C8 C9 112.392 3.00 +8D0 C7 C8 C13 109.693 1.50 +8D0 C7 C8 H40 107.659 2.79 +8D0 C9 C8 C13 115.487 1.50 +8D0 C9 C8 H40 106.339 1.50 +8D0 C13 C8 H40 106.321 1.50 +8D0 O1 C9 C8 107.011 1.50 +8D0 O1 C9 C15 105.711 3.00 +8D0 O1 C9 C16 105.711 3.00 +8D0 C8 C9 C15 113.495 3.00 +8D0 C8 C9 C16 113.495 3.00 +8D0 C15 C9 C16 110.692 1.50 +8D0 C6 O1 C9 118.020 1.50 +8D0 C14 O2 H41 109.372 3.00 +8D0 C4 O3 H42 110.509 3.00 +8D0 N1 C26 S1 180.000 3.00 loop_ _chem_comp_tor.comp_id @@ -328,38 +404,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8D0 const_sp2_sp2_2 C6 C1 C2 C17 180.000 5.0 2 -8D0 const_21 C2 C1 C6 C5 0.000 10.0 2 -8D0 sp3_sp3_130 C11 C14 O2 H41 180.000 10.0 3 -8D0 sp3_sp3_153 H15 C15 C9 C16 60.000 10.0 3 -8D0 sp3_sp3_162 H18 C16 C9 C15 60.000 10.0 3 -8D0 sp3_sp3_115 C19 C17 C18 C21 60.000 10.0 3 -8D0 sp3_sp3_85 C18 C17 C19 H23 180.000 10.0 3 -8D0 sp3_sp3_127 C19 C17 C20 H26 -60.000 10.0 3 -8D0 sp3_sp3_103 C17 C18 C21 C22 180.000 10.0 3 -8D0 sp3_sp3_94 C18 C21 C22 C23 180.000 10.0 3 -8D0 sp3_sp3_67 C21 C22 C23 C24 180.000 10.0 3 -8D0 sp3_sp3_58 C22 C23 C24 C25 180.000 10.0 3 -8D0 sp2_sp3_4 C3 C2 C17 C19 150.000 10.0 6 -8D0 const_sp2_sp2_7 C17 C2 C3 C4 180.000 5.0 2 -8D0 sp3_sp3_76 C23 C24 C25 N1 180.000 10.0 3 -8D0 sp2_sp2_2 C1 C6 O1 C9 180.000 5.0 2 -8D0 sp3_sp3_10 C5 C7 C8 C9 -60.000 10.0 3 -8D0 sp3_sp3_50 C7 C8 C9 C15 60.000 10.0 3 -8D0 sp3_sp3_48 C15 C9 O1 C6 -60.000 10.0 3 -8D0 const_10 C2 C3 C4 O3 180.000 10.0 2 -8D0 sp2_sp2_3 C3 C4 O3 H42 180.000 5.0 2 -8D0 const_15 O3 C4 C5 C6 180.000 10.0 2 -8D0 const_17 C4 C5 C6 C1 0.000 10.0 2 -8D0 sp2_sp3_14 C4 C5 C7 C10 -60.000 10.0 6 -8D0 sp2_sp3_2 C26 N1 C25 C24 120.000 10.0 6 -8D0 other_tor_1 S1 C26 N1 C25 90.000 10.0 1 -8D0 sp3_sp3_2 C11 C10 C7 C5 180.000 10.0 3 -8D0 sp3_sp3_134 C7 C10 C11 C14 -60.000 10.0 3 -8D0 sp3_sp3_142 C10 C11 C14 O2 180.000 10.0 3 -8D0 sp3_sp3_40 C14 C11 C12 C13 -60.000 10.0 3 -8D0 sp3_sp3_28 C11 C12 C13 C8 -60.000 10.0 3 -8D0 sp3_sp3_19 C12 C13 C8 C7 60.000 10.0 3 +8D0 const_0 C6 C1 C2 C17 180.000 0.0 1 +8D0 const_1 C2 C1 C6 C5 0.000 0.0 1 +8D0 sp3_sp3_1 C11 C14 O2 H41 180.000 10.0 3 +8D0 sp3_sp3_2 H15 C15 C9 C16 60.000 10.0 3 +8D0 sp3_sp3_3 H18 C16 C9 C15 60.000 10.0 3 +8D0 sp3_sp3_4 C19 C17 C18 C21 60.000 10.0 3 +8D0 sp3_sp3_5 C18 C17 C19 H23 180.000 10.0 3 +8D0 sp3_sp3_6 C19 C17 C20 H26 -60.000 10.0 3 +8D0 sp3_sp3_7 C17 C18 C21 C22 180.000 10.0 3 +8D0 sp3_sp3_8 C18 C21 C22 C23 180.000 10.0 3 +8D0 sp3_sp3_9 C21 C22 C23 C24 180.000 10.0 3 +8D0 sp3_sp3_10 C22 C23 C24 C25 180.000 10.0 3 +8D0 sp2_sp3_1 C3 C2 C17 C19 150.000 20.0 6 +8D0 const_2 C17 C2 C3 C4 180.000 0.0 1 +8D0 sp3_sp3_11 C23 C24 C25 N1 180.000 10.0 3 +8D0 sp2_sp2_1 C1 C6 O1 C9 180.000 5.0 1 +8D0 sp3_sp3_12 C5 C7 C8 C9 -60.000 10.0 3 +8D0 sp3_sp3_13 C7 C8 C9 C15 60.000 10.0 3 +8D0 sp2_sp3_2 C15 C9 O1 C6 -60.000 20.0 3 +8D0 const_3 C2 C3 C4 O3 180.000 0.0 1 +8D0 sp2_sp2_2 C3 C4 O3 H42 180.000 5.0 2 +8D0 const_4 O3 C4 C5 C6 180.000 0.0 1 +8D0 const_5 C4 C5 C6 C1 0.000 0.0 1 +8D0 sp2_sp3_3 C4 C5 C7 C10 -60.000 20.0 6 +8D0 sp2_sp3_4 C26 N1 C25 C24 120.000 20.0 6 +8D0 sp3_sp3_14 C11 C10 C7 C5 180.000 10.0 3 +8D0 sp3_sp3_15 C7 C10 C11 C14 -60.000 10.0 3 +8D0 sp3_sp3_16 C10 C11 C14 O2 180.000 10.0 3 +8D0 sp3_sp3_17 C14 C11 C12 C13 -60.000 10.0 3 +8D0 sp3_sp3_18 C11 C12 C13 C8 -60.000 10.0 3 +8D0 sp3_sp3_19 C12 C13 C8 C7 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -370,28 +445,52 @@ _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign 8D0 chir_1 C11 C14 C10 C12 negative -8D0 chir_2 C17 C2 C18 C19 both -8D0 chir_3 C7 C5 C8 C10 negative -8D0 chir_4 C8 C9 C7 C13 negative -8D0 chir_5 C9 O1 C8 C15 both +8D0 chir_2 C7 C5 C8 C10 negative +8D0 chir_3 C8 C9 C7 C13 negative +8D0 chir_4 C17 C2 C18 C19 both +8D0 chir_5 C9 O1 C8 C15 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8D0 plan-1 C1 0.020 +8D0 plan-1 C1 0.020 8D0 plan-1 C17 0.020 -8D0 plan-1 C2 0.020 -8D0 plan-1 C3 0.020 -8D0 plan-1 C4 0.020 -8D0 plan-1 C5 0.020 -8D0 plan-1 C6 0.020 -8D0 plan-1 C7 0.020 -8D0 plan-1 H1 0.020 -8D0 plan-1 H2 0.020 -8D0 plan-1 O1 0.020 -8D0 plan-1 O3 0.020 +8D0 plan-1 C2 0.020 +8D0 plan-1 C3 0.020 +8D0 plan-1 C4 0.020 +8D0 plan-1 C5 0.020 +8D0 plan-1 C6 0.020 +8D0 plan-1 C7 0.020 +8D0 plan-1 H1 0.020 +8D0 plan-1 H2 0.020 +8D0 plan-1 O1 0.020 +8D0 plan-1 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8D0 ring-1 C1 YES +8D0 ring-1 C2 YES +8D0 ring-1 C3 YES +8D0 ring-1 C4 YES +8D0 ring-1 C5 YES +8D0 ring-1 C6 YES +8D0 ring-2 C5 NO +8D0 ring-2 C6 NO +8D0 ring-2 C7 NO +8D0 ring-2 C8 NO +8D0 ring-2 C9 NO +8D0 ring-2 O1 NO +8D0 ring-3 C10 NO +8D0 ring-3 C11 NO +8D0 ring-3 C12 NO +8D0 ring-3 C13 NO +8D0 ring-3 C7 NO +8D0 ring-3 C8 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -399,19 +498,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8D0 InChI InChI 1.03 InChI=1S/C26H39NO3S/c1-25(2,11-7-5-6-8-12-27-17-31)19-14-22(29)24-20-13-18(16-28)9-10-21(20)26(3,4)30-23(24)15-19/h14-15,18,20-21,28-29H,5-13,16H2,1-4H3/t18-,20-,21-/m1/s1 -8D0 InChIKey InChI 1.03 JCIYJYHFBBXSBF-HMXCVIKNSA-N -8D0 SMILES_CANONICAL CACTVS 3.385 CC(C)(CCCCCCN=C=S)c1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3C(C)(C)Oc2c1 -8D0 SMILES CACTVS 3.385 CC(C)(CCCCCCN=C=S)c1cc(O)c2[CH]3C[CH](CO)CC[CH]3C(C)(C)Oc2c1 -8D0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC1([C@@H]2CC[C@H](C[C@H]2c3c(cc(cc3O1)C(C)(C)CCCCCCN=C=S)O)CO)C -8D0 SMILES "OpenEye OEToolkits" 2.0.7 CC1(C2CCC(CC2c3c(cc(cc3O1)C(C)(C)CCCCCCN=C=S)O)CO)C +8D0 InChI InChI 1.03 "InChI=1S/C26H39NO3S/c1-25(2,11-7-5-6-8-12-27-17-31)19-14-22(29)24-20-13-18(16-28)9-10-21(20)26(3,4)30-23(24)15-19/h14-15,18,20-21,28-29H,5-13,16H2,1-4H3/t18-,20-,21-/m1/s1" +8D0 InChIKey InChI 1.03 JCIYJYHFBBXSBF-HMXCVIKNSA-N +8D0 SMILES_CANONICAL CACTVS 3.385 "CC(C)(CCCCCCN=C=S)c1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3C(C)(C)Oc2c1" +8D0 SMILES CACTVS 3.385 "CC(C)(CCCCCCN=C=S)c1cc(O)c2[CH]3C[CH](CO)CC[CH]3C(C)(C)Oc2c1" +8D0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1([C@@H]2CC[C@H](C[C@H]2c3c(cc(cc3O1)C(C)(C)CCCCCCN=C=S)O)CO)C" +8D0 SMILES "OpenEye OEToolkits" 2.0.7 "CC1(C2CCC(CC2c3c(cc(cc3O1)C(C)(C)CCCCCCN=C=S)O)CO)C" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8D0 acedrg 243 "dictionary generator" -8D0 acedrg_database 11 "data source" -8D0 rdkit 2017.03.2 "Chemoinformatics tool" -8D0 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8D0 acedrg 326 "dictionary generator" +8D0 acedrg_database 12 "data source" +8D0 rdkit 2023.03.3 "Chemoinformatics tool" +8D0 servalcat 0.4.120 'optimization tool' diff --git a/8/8EV.cif b/8/8EV.cif index f0acf3b9c..193e0343e 100644 --- a/8/8EV.cif +++ b/8/8EV.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,115 +7,164 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8EV 8EV 3-[(2-aminoquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile NON-POLYMER 42 24 . -# +8EV 8EV "3-[(2-aminoquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile" NON-POLYMER 42 24 . + data_comp_8EV -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8EV C10 C CR66 0 12.691 1.554 23.785 -8EV C22 C CR16 0 6.636 4.075 24.061 -8EV C23 C CR6 0 5.253 4.043 24.246 -8EV N28 N NSP 0 3.634 4.124 22.225 -8EV C27 C CSP 0 4.371 4.080 23.107 -8EV C24 C CR16 0 4.739 3.978 25.536 -8EV C25 C CR6 0 5.577 3.943 26.643 -8EV C29 C CH2 0 5.013 3.869 28.041 -8EV N30 N NT1 0 4.868 2.503 28.523 -8EV C31 C CH3 0 3.719 1.783 27.968 -8EV C21 C CR6 0 7.484 4.037 25.159 -8EV C26 C CR16 0 6.956 3.975 26.445 -8EV O12 O O2 0 8.840 4.072 24.945 -8EV C11 C CH2 0 9.656 3.047 25.536 -8EV C08 C CR6 0 10.955 2.913 24.790 -8EV C09 C CR16 0 11.470 1.678 24.479 -8EV C07 C CR16 0 11.672 4.076 24.412 -8EV C06 C CR16 0 12.858 3.989 23.737 -8EV C05 C CR66 0 13.398 2.724 23.406 -8EV C04 C CR16 0 14.625 2.566 22.708 -8EV C03 C CR16 0 15.081 1.324 22.426 -8EV C02 C CR6 0 14.316 0.185 22.838 -8EV N02 N NH2 0 14.762 -1.060 22.561 -8EV N01 N NRD6 0 13.163 0.291 23.493 -8EV H1 H H 0 6.998 4.119 23.195 -8EV H2 H H 0 3.804 3.956 25.668 -8EV H3 H H 0 4.138 4.311 28.058 -8EV H4 H H 0 5.607 4.358 28.650 -8EV H5 H H 0 4.772 2.535 29.407 -8EV H7 H H 0 3.636 0.913 28.404 -8EV H8 H H 0 3.844 1.651 27.008 -8EV H9 H H 0 2.902 2.298 28.119 -8EV H10 H H 0 7.536 3.951 27.191 -8EV H11 H H 0 9.177 2.193 25.518 -8EV H12 H H 0 9.837 3.274 26.470 -8EV H13 H H 0 11.005 0.912 24.728 -8EV H14 H H 0 11.326 4.924 24.624 -8EV H15 H H 0 13.319 4.780 23.491 -8EV H16 H H 0 15.118 3.321 22.443 -8EV H17 H H 0 15.891 1.195 21.964 -8EV H18 H H 0 14.807 -1.660 23.199 -8EV H19 H H 0 15.007 -1.265 21.744 +8EV C10 C1 C CR66 0 -2.695 0.514 2.968 +8EV C22 C2 C CR16 0 1.239 -2.567 -1.449 +8EV C23 C3 C CR6 0 2.347 -2.931 -2.207 +8EV N28 N1 N NSP 0 2.716 -5.415 -2.817 +8EV C27 C4 C CSP 0 2.553 -4.317 -2.548 +8EV C24 C5 C CR16 0 3.250 -1.968 -2.635 +8EV C25 C6 C CR6 0 3.066 -0.640 -2.314 +8EV C29 C7 C CH2 0 4.044 0.417 -2.778 +8EV N30 N2 N N31 0 3.718 0.932 -4.124 +8EV C31 C8 C CH3 0 4.588 1.986 -4.672 +8EV C21 C9 C CR6 0 1.046 -1.228 -1.124 +8EV C26 C10 C CR16 0 1.956 -0.279 -1.559 +8EV O12 O1 O O 0 0.026 -0.659 -0.389 +8EV C11 C11 C CH2 0 -1.033 -1.462 0.175 +8EV C08 C12 C CR6 0 -1.960 -0.550 0.930 +8EV C09 C13 C CR16 0 -1.819 -0.333 2.273 +8EV C07 C14 C CR16 0 -3.015 0.091 0.238 +8EV C06 C15 C CR16 0 -3.883 0.921 0.884 +8EV C05 C16 C CR66 0 -3.743 1.153 2.269 +8EV C04 C17 C CR16 0 -4.613 2.004 2.997 +8EV C03 C18 C CR16 0 -4.423 2.180 4.320 +8EV C02 C19 C CR6 0 -3.342 1.504 4.969 +8EV N02 N3 N NH2 0 -3.146 1.679 6.301 +8EV N01 N4 N N20 0 -2.507 0.701 4.318 +8EV H1 H1 H H 0 0.628 -3.224 -1.161 +8EV H2 H2 H H 0 4.001 -2.219 -3.149 +8EV H3 H3 H H 0 4.951 0.034 -2.790 +8EV H4 H4 H H 0 4.043 1.163 -2.136 +8EV H5 H5 H H 0 3.691 0.259 -4.685 +8EV H7 H7 H H 0 4.274 2.240 -5.551 +8EV H8 H8 H H 0 5.496 1.657 -4.745 +8EV H9 H9 H H 0 4.569 2.762 -4.094 +8EV H10 H10 H H 0 1.821 0.629 -1.334 +8EV H11 H11 H H 0 -1.518 -1.924 -0.542 +8EV H12 H12 H H 0 -0.655 -2.138 0.777 +8EV H13 H13 H H 0 -1.116 -0.762 2.741 +8EV H14 H14 H H 0 -3.118 -0.058 -0.689 +8EV H15 H15 H H 0 -4.581 1.341 0.401 +8EV H16 H16 H H 0 -5.323 2.443 2.560 +8EV H17 H17 H H 0 -4.990 2.740 4.820 +8EV H18 H18 H H 0 -2.485 1.268 6.703 +8EV H19 H19 H H 0 -3.675 2.201 6.766 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8EV C10 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,1|N<3>,2|C<3>,2|H<1>} +8EV C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +8EV C23 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|O<2>} +8EV N28 N(CC[6a]) +8EV C27 C(C[6a]C[6a]2)(N) +8EV C24 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +8EV C25 C[6a](C[6a]C[6a]H)2(CHHN){1|C<2>,1|C<3>,1|O<2>} +8EV C29 C(C[6a]C[6a]2)(NCH)(H)2 +8EV N30 N(CC[6a]HH)(CH3)(H) +8EV C31 C(NCH)(H)3 +8EV C21 C[6a](C[6a]C[6a]H)2(OC){1|C<2>,1|C<3>,1|C<4>} +8EV C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +8EV O12 O(C[6a]C[6a]2)(CC[6a]HH) +8EV C11 C(C[6a]C[6a]2)(OC[6a])(H)2 +8EV C08 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CHHO){1|C<3>,1|H<1>,1|N<2>} +8EV C09 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(H){1|H<1>,3|C<3>} +8EV C07 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +8EV C06 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +8EV C05 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} +8EV C04 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +8EV C03 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]N)(H){2|C<3>} +8EV C02 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(NHH){1|H<1>,2|C<3>} +8EV N02 N(C[6a]C[6a]N[6a])(H)2 +8EV N01 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N){2|H<1>,3|C<3>} +8EV H1 H(C[6a]C[6a]2) +8EV H2 H(C[6a]C[6a]2) +8EV H3 H(CC[6a]HN) +8EV H4 H(CC[6a]HN) +8EV H5 H(NCC) +8EV H7 H(CHHN) +8EV H8 H(CHHN) +8EV H9 H(CHHN) +8EV H10 H(C[6a]C[6a]2) +8EV H11 H(CC[6a]HO) +8EV H12 H(CC[6a]HO) +8EV H13 H(C[6a]C[6a,6a]C[6a]) +8EV H14 H(C[6a]C[6a]2) +8EV H15 H(C[6a]C[6a,6a]C[6a]) +8EV H16 H(C[6a]C[6a,6a]C[6a]) +8EV H17 H(C[6a]C[6a]2) +8EV H18 H(NC[6a]H) +8EV H19 H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8EV C04 C03 DOUBLE y 1.348 0.0118 1.348 0.0118 -8EV C05 C04 SINGLE y 1.419 0.0101 1.419 0.0101 -8EV C03 C02 SINGLE y 1.427 0.0100 1.427 0.0100 -8EV C06 C05 DOUBLE y 1.412 0.0100 1.412 0.0100 -8EV C07 C06 SINGLE y 1.363 0.0100 1.363 0.0100 -8EV C10 C05 SINGLE y 1.416 0.0100 1.416 0.0100 -8EV C02 N02 SINGLE n 1.351 0.0187 1.351 0.0187 -8EV C02 N01 DOUBLE y 1.325 0.0100 1.325 0.0100 -8EV N28 C27 TRIPLE n 1.149 0.0200 1.149 0.0200 -8EV C08 C07 DOUBLE y 1.412 0.0100 1.412 0.0100 -8EV C10 N01 SINGLE y 1.375 0.0112 1.375 0.0112 -8EV C10 C09 DOUBLE y 1.407 0.0100 1.407 0.0100 -8EV C23 C27 SINGLE n 1.441 0.0104 1.441 0.0104 -8EV C22 C23 DOUBLE y 1.393 0.0100 1.393 0.0100 -8EV C22 C21 SINGLE y 1.384 0.0100 1.384 0.0100 -8EV C08 C09 SINGLE y 1.369 0.0100 1.369 0.0100 -8EV C11 C08 SINGLE n 1.502 0.0100 1.502 0.0100 -8EV C21 O12 SINGLE n 1.371 0.0100 1.371 0.0100 -8EV O12 C11 SINGLE n 1.432 0.0146 1.432 0.0146 -8EV C23 C24 SINGLE y 1.388 0.0100 1.388 0.0100 -8EV C21 C26 DOUBLE y 1.386 0.0100 1.386 0.0100 -8EV C24 C25 DOUBLE y 1.385 0.0100 1.385 0.0100 -8EV C25 C26 SINGLE y 1.390 0.0100 1.390 0.0100 -8EV C25 C29 SINGLE n 1.509 0.0100 1.509 0.0100 -8EV N30 C31 SINGLE n 1.463 0.0141 1.463 0.0141 -8EV C29 N30 SINGLE n 1.454 0.0100 1.454 0.0100 -8EV C22 H1 SINGLE n 1.082 0.0130 0.940 0.0117 -8EV C24 H2 SINGLE n 1.082 0.0130 0.944 0.0123 -8EV C29 H3 SINGLE n 1.089 0.0100 0.981 0.0172 -8EV C29 H4 SINGLE n 1.089 0.0100 0.981 0.0172 -8EV N30 H5 SINGLE n 1.036 0.0160 0.890 0.0200 -8EV C31 H7 SINGLE n 1.089 0.0100 0.977 0.0113 -8EV C31 H8 SINGLE n 1.089 0.0100 0.977 0.0113 -8EV C31 H9 SINGLE n 1.089 0.0100 0.977 0.0113 -8EV C26 H10 SINGLE n 1.082 0.0130 0.945 0.0164 -8EV C11 H11 SINGLE n 1.089 0.0100 0.978 0.0133 -8EV C11 H12 SINGLE n 1.089 0.0100 0.978 0.0133 -8EV C09 H13 SINGLE n 1.082 0.0130 0.930 0.0100 -8EV C07 H14 SINGLE n 1.082 0.0130 0.941 0.0105 -8EV C06 H15 SINGLE n 1.082 0.0130 0.948 0.0200 -8EV C04 H16 SINGLE n 1.082 0.0130 0.940 0.0117 -8EV C03 H17 SINGLE n 1.082 0.0130 0.941 0.0161 -8EV N02 H18 SINGLE n 1.016 0.0100 0.877 0.0200 -8EV N02 H19 SINGLE n 1.016 0.0100 0.877 0.0200 +8EV C04 C03 DOUBLE y 1.348 0.0100 1.348 0.0100 +8EV C05 C04 SINGLE y 1.420 0.0115 1.420 0.0115 +8EV C03 C02 SINGLE y 1.428 0.0100 1.428 0.0100 +8EV C06 C05 DOUBLE y 1.412 0.0100 1.412 0.0100 +8EV C07 C06 SINGLE y 1.364 0.0100 1.364 0.0100 +8EV C10 C05 SINGLE y 1.415 0.0100 1.415 0.0100 +8EV C02 N02 SINGLE n 1.355 0.0110 1.355 0.0110 +8EV C02 N01 DOUBLE y 1.326 0.0100 1.326 0.0100 +8EV N28 C27 TRIPLE n 1.143 0.0104 1.143 0.0104 +8EV C08 C07 DOUBLE y 1.408 0.0200 1.408 0.0200 +8EV C10 N01 SINGLE y 1.376 0.0100 1.376 0.0100 +8EV C10 C09 DOUBLE y 1.403 0.0100 1.403 0.0100 +8EV C23 C27 SINGLE n 1.441 0.0105 1.441 0.0105 +8EV C22 C23 DOUBLE y 1.391 0.0115 1.391 0.0115 +8EV C22 C21 SINGLE y 1.384 0.0100 1.384 0.0100 +8EV C08 C09 SINGLE y 1.366 0.0106 1.366 0.0106 +8EV C11 C08 SINGLE n 1.500 0.0117 1.500 0.0117 +8EV C21 O12 SINGLE n 1.370 0.0100 1.370 0.0100 +8EV O12 C11 SINGLE n 1.434 0.0150 1.434 0.0150 +8EV C23 C24 SINGLE y 1.389 0.0100 1.389 0.0100 +8EV C21 C26 DOUBLE y 1.384 0.0108 1.384 0.0108 +8EV C24 C25 DOUBLE y 1.379 0.0109 1.379 0.0109 +8EV C25 C26 SINGLE y 1.390 0.0100 1.390 0.0100 +8EV C25 C29 SINGLE n 1.511 0.0100 1.511 0.0100 +8EV N30 C31 SINGLE n 1.464 0.0154 1.464 0.0154 +8EV C29 N30 SINGLE n 1.468 0.0154 1.468 0.0154 +8EV C22 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +8EV C24 H2 SINGLE n 1.085 0.0150 0.945 0.0132 +8EV C29 H3 SINGLE n 1.092 0.0100 0.983 0.0132 +8EV C29 H4 SINGLE n 1.092 0.0100 0.983 0.0132 +8EV N30 H5 SINGLE n 1.018 0.0520 0.874 0.0200 +8EV C31 H7 SINGLE n 1.092 0.0100 0.968 0.0100 +8EV C31 H8 SINGLE n 1.092 0.0100 0.968 0.0100 +8EV C31 H9 SINGLE n 1.092 0.0100 0.968 0.0100 +8EV C26 H10 SINGLE n 1.085 0.0150 0.945 0.0144 +8EV C11 H11 SINGLE n 1.092 0.0100 0.980 0.0134 +8EV C11 H12 SINGLE n 1.092 0.0100 0.980 0.0134 +8EV C09 H13 SINGLE n 1.085 0.0150 0.948 0.0100 +8EV C07 H14 SINGLE n 1.085 0.0150 0.945 0.0100 +8EV C06 H15 SINGLE n 1.085 0.0150 0.947 0.0200 +8EV C04 H16 SINGLE n 1.085 0.0150 0.942 0.0160 +8EV C03 H17 SINGLE n 1.085 0.0150 0.940 0.0200 +8EV N02 H18 SINGLE n 1.013 0.0120 0.875 0.0200 +8EV N02 H19 SINGLE n 1.013 0.0120 0.875 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -124,78 +172,79 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8EV C05 C10 N01 122.197 1.50 -8EV C05 C10 C09 119.589 1.50 -8EV N01 C10 C09 118.214 1.50 -8EV C23 C22 C21 120.014 1.50 -8EV C23 C22 H1 120.305 1.50 -8EV C21 C22 H1 119.681 1.50 -8EV C27 C23 C22 120.042 1.50 -8EV C27 C23 C24 120.510 1.50 -8EV C22 C23 C24 119.448 1.50 -8EV N28 C27 C23 177.968 1.50 -8EV C23 C24 C25 121.279 1.50 -8EV C23 C24 H2 119.698 1.50 -8EV C25 C24 H2 119.023 1.50 -8EV C24 C25 C26 118.757 1.50 -8EV C24 C25 C29 121.039 1.50 -8EV C26 C25 C29 120.204 1.50 -8EV C25 C29 N30 112.898 1.76 -8EV C25 C29 H3 109.073 1.50 -8EV C25 C29 H4 109.073 1.50 -8EV N30 C29 H3 108.941 1.50 -8EV N30 C29 H4 108.941 1.50 -8EV H3 C29 H4 107.860 1.50 -8EV C31 N30 C29 112.615 2.70 -8EV C31 N30 H5 108.144 3.00 -8EV C29 N30 H5 107.918 3.00 -8EV N30 C31 H7 109.627 1.50 -8EV N30 C31 H8 109.627 1.50 -8EV N30 C31 H9 109.627 1.50 -8EV H7 C31 H8 109.279 1.79 -8EV H7 C31 H9 109.279 1.79 -8EV H8 C31 H9 109.279 1.79 -8EV C22 C21 O12 119.911 3.00 -8EV C22 C21 C26 120.178 1.50 -8EV O12 C21 C26 119.911 3.00 -8EV C21 C26 C25 120.325 1.50 -8EV C21 C26 H10 119.821 1.50 -8EV C25 C26 H10 119.854 1.50 -8EV C21 O12 C11 117.611 1.50 -8EV C08 C11 O12 109.110 2.22 -8EV C08 C11 H11 109.800 1.50 -8EV C08 C11 H12 109.800 1.50 -8EV O12 C11 H11 109.697 1.50 -8EV O12 C11 H12 109.697 1.50 -8EV H11 C11 H12 108.398 1.50 -8EV C07 C08 C09 118.986 1.50 -8EV C07 C08 C11 119.446 1.50 -8EV C09 C08 C11 121.568 1.72 -8EV C10 C09 C08 120.869 1.50 -8EV C10 C09 H13 119.631 1.50 -8EV C08 C09 H13 119.500 1.50 -8EV C06 C07 C08 120.992 1.50 -8EV C06 C07 H14 119.493 1.50 -8EV C08 C07 H14 119.522 1.50 -8EV C05 C06 C07 120.353 1.50 -8EV C05 C06 H15 119.929 1.50 -8EV C07 C06 H15 119.718 1.50 -8EV C04 C05 C06 122.100 1.50 -8EV C04 C05 C10 118.695 1.50 -8EV C06 C05 C10 119.206 1.50 -8EV C03 C04 C05 120.068 1.50 -8EV C03 C04 H16 119.989 1.50 -8EV C05 C04 H16 119.942 1.50 -8EV C04 C03 C02 119.143 1.50 -8EV C04 C03 H17 121.257 1.50 -8EV C02 C03 H17 119.600 2.17 -8EV C03 C02 N02 120.023 1.50 -8EV C03 C02 N01 122.313 1.50 -8EV N02 C02 N01 117.664 1.50 -8EV C02 N02 H18 119.897 1.50 -8EV C02 N02 H19 119.897 1.50 -8EV H18 N02 H19 120.205 1.85 -8EV C02 N01 C10 117.585 1.50 +8EV C05 C10 N01 121.924 1.50 +8EV C05 C10 C09 119.543 1.50 +8EV N01 C10 C09 118.533 1.50 +8EV C23 C22 C21 118.757 1.50 +8EV C23 C22 H1 120.944 1.50 +8EV C21 C22 H1 120.299 1.50 +8EV C27 C23 C22 119.838 1.50 +8EV C27 C23 C24 120.328 1.50 +8EV C22 C23 C24 119.834 1.50 +8EV N28 C27 C23 180.000 3.00 +8EV C23 C24 C25 120.762 1.50 +8EV C23 C24 H2 119.992 1.50 +8EV C25 C24 H2 119.246 1.50 +8EV C24 C25 C26 119.203 1.50 +8EV C24 C25 C29 121.083 1.50 +8EV C26 C25 C29 119.714 1.50 +8EV C25 C29 N30 112.759 3.00 +8EV C25 C29 H3 109.042 1.50 +8EV C25 C29 H4 109.042 1.50 +8EV N30 C29 H3 108.946 1.61 +8EV N30 C29 H4 108.946 1.61 +8EV H3 C29 H4 107.905 1.50 +8EV C31 N30 C29 112.451 3.00 +8EV C31 N30 H5 110.260 3.00 +8EV C29 N30 H5 109.459 3.00 +8EV N30 C31 H7 109.595 1.50 +8EV N30 C31 H8 109.595 1.50 +8EV N30 C31 H9 109.595 1.50 +8EV H7 C31 H8 109.325 3.00 +8EV H7 C31 H9 109.325 3.00 +8EV H8 C31 H9 109.325 3.00 +8EV C22 C21 O12 119.670 3.00 +8EV C22 C21 C26 120.661 1.50 +8EV O12 C21 C26 119.670 3.00 +8EV C21 C26 C25 120.784 1.50 +8EV C21 C26 H10 119.505 1.50 +8EV C25 C26 H10 119.711 1.50 +8EV C21 O12 C11 117.438 1.50 +8EV C08 C11 O12 107.434 1.50 +8EV C08 C11 H11 110.228 1.50 +8EV C08 C11 H12 110.228 1.50 +8EV O12 C11 H11 109.776 1.50 +8EV O12 C11 H12 109.776 1.50 +8EV H11 C11 H12 108.452 1.50 +8EV C07 C08 C09 118.901 1.50 +8EV C07 C08 C11 119.246 1.50 +8EV C09 C08 C11 121.854 3.00 +8EV C10 C09 C08 121.104 1.50 +8EV C10 C09 H13 119.527 1.50 +8EV C08 C09 H13 119.369 1.50 +8EV C06 C07 C08 121.047 1.50 +8EV C06 C07 H14 119.487 1.50 +8EV C08 C07 H14 119.466 1.50 +8EV C05 C06 C07 120.297 1.50 +8EV C05 C06 H15 119.977 1.50 +8EV C07 C06 H15 119.726 1.50 +8EV C04 C05 C06 122.196 1.50 +8EV C04 C05 C10 118.695 1.50 +8EV C06 C05 C10 119.108 1.50 +8EV C03 C04 C05 120.114 1.50 +8EV C03 C04 H16 119.869 1.50 +8EV C05 C04 H16 120.018 1.50 +8EV C04 C03 C02 119.061 1.50 +8EV C04 C03 H17 121.007 1.71 +8EV C02 C03 H17 119.932 2.47 +8EV C03 C02 N02 119.449 1.50 +8EV C03 C02 N01 122.431 1.50 +8EV N02 C02 N01 118.120 1.50 +8EV C02 N02 H18 119.708 3.00 +8EV C02 N02 H19 119.708 3.00 +8EV H18 N02 H19 120.585 3.00 +8EV C02 N01 C10 117.774 2.05 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -206,31 +255,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8EV const_57 C08 C09 C10 C05 0.000 10.0 2 -8EV const_sp2_sp2_1 C04 C05 C10 N01 0.000 5.0 2 -8EV const_55 C05 C10 N01 C02 0.000 10.0 2 -8EV const_53 O12 C21 C26 C25 180.000 10.0 2 -8EV sp2_sp2_5 C22 C21 O12 C11 180.000 5.0 2 -8EV sp3_sp3_1 C08 C11 O12 C21 180.000 10.0 3 -8EV sp2_sp3_2 C07 C08 C11 O12 -90.000 10.0 6 -8EV const_33 C11 C08 C09 C10 180.000 10.0 2 -8EV const_28 C06 C07 C08 C11 180.000 10.0 2 -8EV const_23 C05 C06 C07 C08 0.000 10.0 2 -8EV const_21 C04 C05 C06 C07 180.000 10.0 2 -8EV const_sp2_sp2_6 C03 C04 C05 C06 180.000 5.0 2 -8EV const_sp2_sp2_9 C02 C03 C04 C05 0.000 5.0 2 -8EV const_63 O12 C21 C22 C23 180.000 10.0 2 -8EV const_36 C21 C22 C23 C27 180.000 10.0 2 -8EV const_15 N02 C02 C03 C04 180.000 10.0 2 -8EV sp2_sp2_1 C03 C02 N02 H18 180.000 5.0 2 -8EV const_18 N02 C02 N01 C10 180.000 10.0 2 -8EV other_tor_1 N28 C27 C23 C22 90.000 10.0 1 -8EV const_41 C27 C23 C24 C25 180.000 10.0 2 -8EV const_44 C23 C24 C25 C29 180.000 10.0 2 -8EV const_49 C29 C25 C26 C21 180.000 10.0 2 -8EV sp2_sp3_8 C24 C25 C29 N30 -90.000 10.0 6 -8EV sp3_sp3_11 C25 C29 N30 C31 -60.000 10.0 3 -8EV sp3_sp3_4 H7 C31 N30 C29 180.000 10.0 3 +8EV const_0 C08 C09 C10 C05 0.000 0.0 1 +8EV const_1 C04 C05 C10 N01 0.000 0.0 1 +8EV const_2 C05 C10 N01 C02 0.000 0.0 1 +8EV const_3 O12 C21 C26 C25 180.000 0.0 1 +8EV sp2_sp2_1 C22 C21 O12 C11 180.000 5.0 2 +8EV sp2_sp3_1 C08 C11 O12 C21 180.000 20.0 3 +8EV sp2_sp3_2 C07 C08 C11 O12 -90.000 20.0 6 +8EV const_4 C11 C08 C09 C10 180.000 0.0 1 +8EV const_5 C06 C07 C08 C11 180.000 0.0 1 +8EV const_6 C05 C06 C07 C08 0.000 0.0 1 +8EV const_7 C04 C05 C06 C07 180.000 0.0 1 +8EV const_8 C03 C04 C05 C06 180.000 0.0 1 +8EV const_9 C02 C03 C04 C05 0.000 0.0 1 +8EV const_10 O12 C21 C22 C23 180.000 0.0 1 +8EV const_11 C21 C22 C23 C27 180.000 0.0 1 +8EV const_12 N02 C02 C03 C04 180.000 0.0 1 +8EV sp2_sp2_2 C03 C02 N02 H18 180.000 5.0 2 +8EV const_13 N02 C02 N01 C10 180.000 0.0 1 +8EV const_14 C27 C23 C24 C25 180.000 0.0 1 +8EV const_15 C23 C24 C25 C29 180.000 0.0 1 +8EV const_16 C29 C25 C26 C21 180.000 0.0 1 +8EV sp2_sp3_3 C24 C25 C29 N30 -90.000 20.0 6 +8EV sp3_sp3_1 C25 C29 N30 C31 -60.000 10.0 3 +8EV sp3_sp3_2 H7 C31 N30 C29 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -239,64 +288,97 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8EV chir_1 N30 C29 C31 H5 both +8EV chir_1 N30 C29 C31 H5 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8EV plan-1 C02 0.020 -8EV plan-1 C03 0.020 -8EV plan-1 C04 0.020 -8EV plan-1 C05 0.020 -8EV plan-1 C06 0.020 -8EV plan-1 C07 0.020 -8EV plan-1 C08 0.020 -8EV plan-1 C09 0.020 -8EV plan-1 C10 0.020 -8EV plan-1 C11 0.020 -8EV plan-1 H13 0.020 -8EV plan-1 H14 0.020 -8EV plan-1 H15 0.020 -8EV plan-1 H16 0.020 -8EV plan-1 H17 0.020 -8EV plan-1 N01 0.020 -8EV plan-1 N02 0.020 -8EV plan-2 C21 0.020 -8EV plan-2 C22 0.020 -8EV plan-2 C23 0.020 -8EV plan-2 C24 0.020 -8EV plan-2 C25 0.020 -8EV plan-2 C26 0.020 -8EV plan-2 C27 0.020 -8EV plan-2 C29 0.020 -8EV plan-2 H1 0.020 -8EV plan-2 H10 0.020 -8EV plan-2 H2 0.020 -8EV plan-2 O12 0.020 -8EV plan-3 C02 0.020 -8EV plan-3 H18 0.020 -8EV plan-3 H19 0.020 -8EV plan-3 N02 0.020 +8EV plan-1 C04 0.020 +8EV plan-1 C05 0.020 +8EV plan-1 C06 0.020 +8EV plan-1 C07 0.020 +8EV plan-1 C08 0.020 +8EV plan-1 C09 0.020 +8EV plan-1 C10 0.020 +8EV plan-1 C11 0.020 +8EV plan-1 H13 0.020 +8EV plan-1 H14 0.020 +8EV plan-1 H15 0.020 +8EV plan-1 N01 0.020 +8EV plan-2 C02 0.020 +8EV plan-2 C03 0.020 +8EV plan-2 C04 0.020 +8EV plan-2 C05 0.020 +8EV plan-2 C06 0.020 +8EV plan-2 C09 0.020 +8EV plan-2 C10 0.020 +8EV plan-2 H16 0.020 +8EV plan-2 H17 0.020 +8EV plan-2 N01 0.020 +8EV plan-2 N02 0.020 +8EV plan-3 C21 0.020 +8EV plan-3 C22 0.020 +8EV plan-3 C23 0.020 +8EV plan-3 C24 0.020 +8EV plan-3 C25 0.020 +8EV plan-3 C26 0.020 +8EV plan-3 C27 0.020 +8EV plan-3 C29 0.020 +8EV plan-3 H1 0.020 +8EV plan-3 H10 0.020 +8EV plan-3 H2 0.020 +8EV plan-3 O12 0.020 +8EV plan-4 C02 0.020 +8EV plan-4 H18 0.020 +8EV plan-4 H19 0.020 +8EV plan-4 N02 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8EV ring-1 C10 YES +8EV ring-1 C08 YES +8EV ring-1 C09 YES +8EV ring-1 C07 YES +8EV ring-1 C06 YES +8EV ring-1 C05 YES +8EV ring-2 C10 YES +8EV ring-2 C05 YES +8EV ring-2 C04 YES +8EV ring-2 C03 YES +8EV ring-2 C02 YES +8EV ring-2 N01 YES +8EV ring-3 C22 YES +8EV ring-3 C23 YES +8EV ring-3 C24 YES +8EV ring-3 C25 YES +8EV ring-3 C21 YES +8EV ring-3 C26 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8EV SMILES ACDLabs 12.01 c31nc(ccc1ccc(COc2cc(cc(CNC)c2)C#N)c3)N -8EV InChI InChI 1.03 InChI=1S/C19H18N4O/c1-22-11-15-6-14(10-20)7-17(8-15)24-12-13-2-3-16-4-5-19(21)23-18(16)9-13/h2-9,22H,11-12H2,1H3,(H2,21,23) -8EV InChIKey InChI 1.03 QYHMAWINXHLCMX-UHFFFAOYSA-N -8EV SMILES_CANONICAL CACTVS 3.385 CNCc1cc(OCc2ccc3ccc(N)nc3c2)cc(c1)C#N -8EV SMILES CACTVS 3.385 CNCc1cc(OCc2ccc3ccc(N)nc3c2)cc(c1)C#N -8EV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CNCc1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)C#N -8EV SMILES "OpenEye OEToolkits" 2.0.6 CNCc1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)C#N +8EV SMILES ACDLabs 12.01 "c31nc(ccc1ccc(COc2cc(cc(CNC)c2)C#N)c3)N" +8EV InChI InChI 1.03 "InChI=1S/C19H18N4O/c1-22-11-15-6-14(10-20)7-17(8-15)24-12-13-2-3-16-4-5-19(21)23-18(16)9-13/h2-9,22H,11-12H2,1H3,(H2,21,23)" +8EV InChIKey InChI 1.03 QYHMAWINXHLCMX-UHFFFAOYSA-N +8EV SMILES_CANONICAL CACTVS 3.385 "CNCc1cc(OCc2ccc3ccc(N)nc3c2)cc(c1)C#N" +8EV SMILES CACTVS 3.385 "CNCc1cc(OCc2ccc3ccc(N)nc3c2)cc(c1)C#N" +8EV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNCc1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)C#N" +8EV SMILES "OpenEye OEToolkits" 2.0.6 "CNCc1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8EV acedrg 243 "dictionary generator" -8EV acedrg_database 11 "data source" -8EV rdkit 2017.03.2 "Chemoinformatics tool" -8EV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8EV acedrg 326 "dictionary generator" +8EV acedrg_database 12 "data source" +8EV rdkit 2023.03.3 "Chemoinformatics tool" +8EV servalcat 0.4.120 'optimization tool' diff --git a/8/8EY.cif b/8/8EY.cif index 682c126cc..16e187dc7 100644 --- a/8/8EY.cif +++ b/8/8EY.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,121 +7,173 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8EY 8EY 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile NON-POLYMER 45 25 . -# +8EY 8EY "3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile" NON-POLYMER 45 25 . + data_comp_8EY -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8EY C23 C CR6 0 4.879 4.240 24.569 -8EY C24 C CR16 0 4.522 4.260 25.914 -8EY C25 C CR6 0 5.485 4.267 26.913 -8EY C26 C CR16 0 6.832 4.254 26.552 -8EY C22 C CR16 0 6.231 4.226 24.221 -8EY C21 C CR6 0 7.204 4.229 25.211 -8EY C12 C CH2 0 9.414 3.271 25.437 -8EY C11 C CH3 0 14.848 3.557 21.471 -8EY C08 C CR6 0 10.641 3.061 24.592 -8EY C07 C CR16 0 11.244 4.160 23.930 -8EY C06 C CR16 0 12.362 3.997 23.161 -8EY C09 C CR16 0 11.204 1.816 24.462 -8EY C10 C CR66 0 12.358 1.611 23.678 -8EY N01 N NRD6 0 12.863 0.330 23.591 -8EY C05 C CR66 0 12.965 2.718 23.004 -8EY C04 C CR6 0 14.138 2.458 22.219 -8EY C03 C CR16 0 14.613 1.176 22.152 -8EY C02 C CR6 0 13.950 0.125 22.855 -8EY N02 N NH2 0 14.425 -1.138 22.786 -8EY N31 N NSP 0 3.049 4.329 22.739 -8EY C30 C CSP 0 3.868 4.233 23.543 -8EY C27 C CH2 0 5.092 4.286 28.370 -8EY N28 N NT1 0 4.982 2.954 28.945 -8EY C29 C CH3 0 3.750 2.242 28.595 -8EY O13 O O2 0 8.522 4.219 24.826 -8EY H1 H H 0 3.610 4.269 26.156 -8EY H2 H H 0 7.495 4.258 27.225 -8EY H3 H H 0 6.488 4.212 23.317 -8EY H4 H H 0 9.679 3.599 26.319 -8EY H5 H H 0 8.952 2.417 25.557 -8EY H6 H H 0 14.999 4.313 22.064 -8EY H7 H H 0 14.304 3.845 20.718 -8EY H8 H H 0 15.706 3.237 21.140 -8EY H9 H H 0 10.868 5.018 24.017 -8EY H10 H H 0 12.737 4.746 22.731 -8EY H11 H H 0 10.814 1.093 24.898 -8EY H12 H H 0 15.383 0.995 21.638 -8EY H13 H H 0 14.518 -1.611 23.519 -8EY H14 H H 0 14.639 -1.483 22.009 -8EY H15 H H 0 4.233 4.750 28.464 -8EY H16 H H 0 5.763 4.794 28.875 -8EY H17 H H 0 5.010 3.036 29.831 -8EY H19 H H 0 3.719 1.389 29.069 -8EY H20 H H 0 3.727 2.076 27.633 -8EY H21 H H 0 2.975 2.780 28.849 +8EY C23 C1 C CR6 0 3.908 2.741 -0.132 +8EY C24 C2 C CR16 0 4.777 1.661 -0.211 +8EY C25 C3 C CR6 0 4.296 0.370 -0.219 +8EY C26 C4 C CR16 0 2.923 0.164 -0.141 +8EY C22 C5 C CR16 0 2.535 2.531 -0.057 +8EY C21 C6 C CR6 0 2.042 1.230 -0.060 +8EY C12 C7 C CH2 0 -0.361 1.752 0.065 +8EY C11 C8 C CH3 0 -5.973 -1.590 1.719 +8EY C08 C9 C CR6 0 -1.648 0.979 0.146 +8EY C07 C10 C CR16 0 -2.176 0.653 1.411 +8EY C06 C11 C CR16 0 -3.344 -0.039 1.538 +8EY C09 C12 C CR16 0 -2.332 0.593 -0.972 +8EY C10 C13 C CR66 0 -3.541 -0.122 -0.882 +8EY N01 N1 N N20 0 -4.170 -0.477 -2.053 +8EY C05 C14 C CR66 0 -4.075 -0.455 0.395 +8EY C04 C15 C CR6 0 -5.309 -1.187 0.424 +8EY C03 C16 C CR16 0 -5.900 -1.512 -0.751 +8EY C02 C17 C CR6 0 -5.311 -1.149 -1.983 +8EY N02 N2 N NH2 0 -5.917 -1.490 -3.146 +8EY N31 N3 N NSP 0 4.834 5.153 -0.123 +8EY C30 C18 C CSP 0 4.425 4.086 -0.127 +8EY C27 C19 C CH2 0 5.236 -0.813 -0.304 +8EY N28 N4 N N31 0 5.712 -1.252 1.024 +8EY C29 C20 C CH3 0 6.625 -2.405 1.065 +8EY O13 O1 O O 0 0.730 0.808 0.004 +8EY H1 H1 H H 0 5.709 1.807 -0.263 +8EY H2 H2 H H 0 2.583 -0.718 -0.145 +8EY H3 H3 H H 0 1.948 3.267 -0.002 +8EY H4 H4 H H 0 -0.260 2.329 0.852 +8EY H5 H5 H H 0 -0.355 2.319 -0.735 +8EY H6 H6 H H 0 -5.332 -2.039 2.292 +8EY H7 H7 H H 0 -6.715 -2.193 1.550 +8EY H8 H8 H H 0 -6.305 -0.801 2.175 +8EY H9 H9 H H 0 -1.710 0.918 2.189 +8EY H10 H10 H H 0 -3.661 -0.240 2.401 +8EY H11 H11 H H 0 -1.984 0.813 -1.826 +8EY H12 H12 H H 0 -6.711 -1.991 -0.738 +8EY H13 H13 H H 0 -5.552 -1.266 -3.910 +8EY H14 H14 H H 0 -6.674 -1.934 -3.143 +8EY H15 H15 H H 0 6.011 -0.568 -0.859 +8EY H16 H16 H H 0 4.775 -1.562 -0.746 +8EY H17 H17 H H 0 6.088 -0.571 1.429 +8EY H19 H19 H H 0 6.862 -2.598 1.984 +8EY H20 H20 H H 0 7.432 -2.204 0.568 +8EY H21 H21 H H 0 6.192 -3.182 0.682 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8EY C23 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|O<2>} +8EY C24 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +8EY C25 C[6a](C[6a]C[6a]H)2(CHHN){1|C<2>,1|C<3>,1|O<2>} +8EY C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +8EY C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +8EY C21 C[6a](C[6a]C[6a]H)2(OC){1|C<2>,1|C<3>,1|C<4>} +8EY C12 C(C[6a]C[6a]2)(OC[6a])(H)2 +8EY C11 C(C[6a]C[6a,6a]C[6a])(H)3 +8EY C08 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CHHO){1|C<3>,1|H<1>,1|N<2>} +8EY C07 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +8EY C06 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|C<4>} +8EY C09 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(H){1|H<1>,3|C<3>} +8EY C10 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +8EY N01 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N){2|H<1>,3|C<3>} +8EY C05 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>} +8EY C04 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CH3){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +8EY C03 C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]N)(H){2|C<3>} +8EY C02 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(NHH){1|C<4>,2|C<3>} +8EY N02 N(C[6a]C[6a]N[6a])(H)2 +8EY N31 N(CC[6a]) +8EY C30 C(C[6a]C[6a]2)(N) +8EY C27 C(C[6a]C[6a]2)(NCH)(H)2 +8EY N28 N(CC[6a]HH)(CH3)(H) +8EY C29 C(NCH)(H)3 +8EY O13 O(C[6a]C[6a]2)(CC[6a]HH) +8EY H1 H(C[6a]C[6a]2) +8EY H2 H(C[6a]C[6a]2) +8EY H3 H(C[6a]C[6a]2) +8EY H4 H(CC[6a]HO) +8EY H5 H(CC[6a]HO) +8EY H6 H(CC[6a]HH) +8EY H7 H(CC[6a]HH) +8EY H8 H(CC[6a]HH) +8EY H9 H(C[6a]C[6a]2) +8EY H10 H(C[6a]C[6a,6a]C[6a]) +8EY H11 H(C[6a]C[6a,6a]C[6a]) +8EY H12 H(C[6a]C[6a]2) +8EY H13 H(NC[6a]H) +8EY H14 H(NC[6a]H) +8EY H15 H(CC[6a]HN) +8EY H16 H(CC[6a]HN) +8EY H17 H(NCC) +8EY H19 H(CHHN) +8EY H20 H(CHHN) +8EY H21 H(CHHN) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8EY C11 C04 SINGLE n 1.502 0.0139 1.502 0.0139 -8EY C04 C03 SINGLE y 1.357 0.0169 1.357 0.0169 -8EY C05 C04 DOUBLE y 1.430 0.0100 1.430 0.0100 -8EY C03 C02 DOUBLE y 1.424 0.0118 1.424 0.0118 -8EY C06 C05 SINGLE y 1.417 0.0100 1.417 0.0100 -8EY C07 C06 DOUBLE y 1.363 0.0100 1.363 0.0100 -8EY C10 C05 SINGLE y 1.424 0.0100 1.424 0.0100 -8EY C02 N02 SINGLE n 1.351 0.0187 1.351 0.0187 -8EY N01 C02 SINGLE y 1.325 0.0100 1.325 0.0100 -8EY C08 C07 SINGLE y 1.412 0.0100 1.412 0.0100 -8EY N31 C30 TRIPLE n 1.149 0.0200 1.149 0.0200 -8EY C10 N01 DOUBLE y 1.375 0.0112 1.375 0.0112 -8EY C09 C10 SINGLE y 1.407 0.0100 1.407 0.0100 -8EY C23 C30 SINGLE n 1.441 0.0104 1.441 0.0104 -8EY C23 C22 DOUBLE y 1.393 0.0100 1.393 0.0100 -8EY C22 C21 SINGLE y 1.384 0.0100 1.384 0.0100 -8EY C08 C09 DOUBLE y 1.369 0.0100 1.369 0.0100 -8EY C12 C08 SINGLE n 1.502 0.0100 1.502 0.0100 -8EY C21 O13 SINGLE n 1.371 0.0100 1.371 0.0100 -8EY C12 O13 SINGLE n 1.432 0.0146 1.432 0.0146 -8EY C23 C24 SINGLE y 1.388 0.0100 1.388 0.0100 -8EY C26 C21 DOUBLE y 1.386 0.0100 1.386 0.0100 -8EY C24 C25 DOUBLE y 1.385 0.0100 1.385 0.0100 -8EY C25 C26 SINGLE y 1.390 0.0100 1.390 0.0100 -8EY C25 C27 SINGLE n 1.509 0.0100 1.509 0.0100 -8EY N28 C29 SINGLE n 1.463 0.0141 1.463 0.0141 -8EY C27 N28 SINGLE n 1.454 0.0100 1.454 0.0100 -8EY C24 H1 SINGLE n 1.082 0.0130 0.944 0.0123 -8EY C26 H2 SINGLE n 1.082 0.0130 0.945 0.0164 -8EY C22 H3 SINGLE n 1.082 0.0130 0.940 0.0117 -8EY C12 H4 SINGLE n 1.089 0.0100 0.978 0.0133 -8EY C12 H5 SINGLE n 1.089 0.0100 0.978 0.0133 -8EY C11 H6 SINGLE n 1.089 0.0100 0.973 0.0200 -8EY C11 H7 SINGLE n 1.089 0.0100 0.973 0.0200 -8EY C11 H8 SINGLE n 1.089 0.0100 0.973 0.0200 -8EY C07 H9 SINGLE n 1.082 0.0130 0.941 0.0105 -8EY C06 H10 SINGLE n 1.082 0.0130 0.943 0.0175 -8EY C09 H11 SINGLE n 1.082 0.0130 0.930 0.0100 -8EY C03 H12 SINGLE n 1.082 0.0130 0.943 0.0168 -8EY N02 H13 SINGLE n 1.016 0.0100 0.877 0.0200 -8EY N02 H14 SINGLE n 1.016 0.0100 0.877 0.0200 -8EY C27 H15 SINGLE n 1.089 0.0100 0.981 0.0172 -8EY C27 H16 SINGLE n 1.089 0.0100 0.981 0.0172 -8EY N28 H17 SINGLE n 1.036 0.0160 0.890 0.0200 -8EY C29 H19 SINGLE n 1.089 0.0100 0.977 0.0113 -8EY C29 H20 SINGLE n 1.089 0.0100 0.977 0.0113 -8EY C29 H21 SINGLE n 1.089 0.0100 0.977 0.0113 +8EY C11 C04 SINGLE n 1.501 0.0141 1.501 0.0141 +8EY C04 C03 SINGLE y 1.351 0.0126 1.351 0.0126 +8EY C05 C04 DOUBLE y 1.429 0.0100 1.429 0.0100 +8EY C03 C02 DOUBLE y 1.410 0.0179 1.410 0.0179 +8EY C06 C05 SINGLE y 1.415 0.0100 1.415 0.0100 +8EY C07 C06 DOUBLE y 1.363 0.0117 1.363 0.0117 +8EY C10 C05 SINGLE y 1.423 0.0100 1.423 0.0100 +8EY C02 N02 SINGLE n 1.351 0.0115 1.351 0.0115 +8EY N01 C02 SINGLE y 1.326 0.0100 1.326 0.0100 +8EY C08 C07 SINGLE y 1.408 0.0200 1.408 0.0200 +8EY N31 C30 TRIPLE n 1.143 0.0104 1.143 0.0104 +8EY C10 N01 DOUBLE y 1.376 0.0100 1.376 0.0100 +8EY C09 C10 SINGLE y 1.408 0.0100 1.408 0.0100 +8EY C23 C30 SINGLE n 1.441 0.0105 1.441 0.0105 +8EY C23 C22 DOUBLE y 1.391 0.0115 1.391 0.0115 +8EY C22 C21 SINGLE y 1.384 0.0100 1.384 0.0100 +8EY C08 C09 DOUBLE y 1.366 0.0106 1.366 0.0106 +8EY C12 C08 SINGLE n 1.500 0.0117 1.500 0.0117 +8EY C21 O13 SINGLE n 1.370 0.0100 1.370 0.0100 +8EY C12 O13 SINGLE n 1.434 0.0150 1.434 0.0150 +8EY C23 C24 SINGLE y 1.389 0.0100 1.389 0.0100 +8EY C26 C21 DOUBLE y 1.384 0.0108 1.384 0.0108 +8EY C24 C25 DOUBLE y 1.379 0.0109 1.379 0.0109 +8EY C25 C26 SINGLE y 1.390 0.0100 1.390 0.0100 +8EY C25 C27 SINGLE n 1.511 0.0100 1.511 0.0100 +8EY N28 C29 SINGLE n 1.464 0.0154 1.464 0.0154 +8EY C27 N28 SINGLE n 1.468 0.0154 1.468 0.0154 +8EY C24 H1 SINGLE n 1.085 0.0150 0.945 0.0132 +8EY C26 H2 SINGLE n 1.085 0.0150 0.945 0.0144 +8EY C22 H3 SINGLE n 1.085 0.0150 0.944 0.0200 +8EY C12 H4 SINGLE n 1.092 0.0100 0.980 0.0134 +8EY C12 H5 SINGLE n 1.092 0.0100 0.980 0.0134 +8EY C11 H6 SINGLE n 1.092 0.0100 0.970 0.0185 +8EY C11 H7 SINGLE n 1.092 0.0100 0.970 0.0185 +8EY C11 H8 SINGLE n 1.092 0.0100 0.970 0.0185 +8EY C07 H9 SINGLE n 1.085 0.0150 0.945 0.0100 +8EY C06 H10 SINGLE n 1.085 0.0150 0.943 0.0187 +8EY C09 H11 SINGLE n 1.085 0.0150 0.948 0.0100 +8EY C03 H12 SINGLE n 1.085 0.0150 0.942 0.0153 +8EY N02 H13 SINGLE n 1.013 0.0120 0.875 0.0200 +8EY N02 H14 SINGLE n 1.013 0.0120 0.875 0.0200 +8EY C27 H15 SINGLE n 1.092 0.0100 0.983 0.0132 +8EY C27 H16 SINGLE n 1.092 0.0100 0.983 0.0132 +8EY N28 H17 SINGLE n 1.018 0.0520 0.874 0.0200 +8EY C29 H19 SINGLE n 1.092 0.0100 0.968 0.0100 +8EY C29 H20 SINGLE n 1.092 0.0100 0.968 0.0100 +8EY C29 H21 SINGLE n 1.092 0.0100 0.968 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -130,84 +181,85 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8EY C30 C23 C22 120.042 1.50 -8EY C30 C23 C24 120.510 1.50 -8EY C22 C23 C24 119.448 1.50 -8EY C23 C24 C25 121.279 1.50 -8EY C23 C24 H1 119.698 1.50 -8EY C25 C24 H1 119.023 1.50 -8EY C24 C25 C26 118.757 1.50 -8EY C24 C25 C27 121.039 1.50 -8EY C26 C25 C27 120.204 1.50 -8EY C21 C26 C25 120.325 1.50 -8EY C21 C26 H2 119.821 1.50 -8EY C25 C26 H2 119.854 1.50 -8EY C23 C22 C21 120.014 1.50 -8EY C23 C22 H3 120.305 1.50 -8EY C21 C22 H3 119.681 1.50 -8EY C22 C21 O13 119.911 3.00 -8EY C22 C21 C26 120.178 1.50 -8EY O13 C21 C26 119.911 3.00 -8EY C08 C12 O13 109.110 2.22 -8EY C08 C12 H4 109.800 1.50 -8EY C08 C12 H5 109.800 1.50 -8EY O13 C12 H4 109.697 1.50 -8EY O13 C12 H5 109.697 1.50 -8EY H4 C12 H5 108.398 1.50 -8EY C04 C11 H6 109.769 1.50 -8EY C04 C11 H7 109.769 1.50 -8EY C04 C11 H8 109.769 1.50 -8EY H6 C11 H7 109.180 1.50 -8EY H6 C11 H8 109.180 1.50 -8EY H7 C11 H8 109.180 1.50 -8EY C07 C08 C09 119.108 1.50 -8EY C07 C08 C12 119.385 1.50 -8EY C09 C08 C12 121.507 1.72 -8EY C06 C07 C08 121.120 1.50 -8EY C06 C07 H9 119.425 1.50 -8EY C08 C07 H9 119.454 1.50 -8EY C05 C06 C07 120.992 1.50 -8EY C05 C06 H10 119.469 1.50 -8EY C07 C06 H10 119.539 1.50 -8EY C10 C09 C08 120.991 1.50 -8EY C10 C09 H11 119.570 1.50 -8EY C08 C09 H11 119.439 1.50 -8EY C05 C10 N01 121.933 1.50 -8EY C05 C10 C09 119.695 1.50 -8EY N01 C10 C09 118.372 1.50 -8EY C02 N01 C10 117.907 1.50 -8EY C04 C05 C06 123.896 1.50 -8EY C04 C05 C10 118.010 1.50 -8EY C06 C05 C10 118.094 1.50 -8EY C11 C04 C03 119.904 2.09 -8EY C11 C04 C05 121.032 1.50 -8EY C03 C04 C05 119.064 1.50 -8EY C04 C03 C02 120.451 1.50 -8EY C04 C03 H12 119.079 1.50 -8EY C02 C03 H12 120.470 1.50 -8EY C03 C02 N02 119.976 1.50 -8EY C03 C02 N01 122.635 1.50 -8EY N02 C02 N01 117.389 1.50 -8EY C02 N02 H13 119.897 1.50 -8EY C02 N02 H14 119.897 1.50 -8EY H13 N02 H14 120.205 1.85 -8EY N31 C30 C23 177.968 1.50 -8EY C25 C27 N28 112.898 1.76 -8EY C25 C27 H15 109.073 1.50 -8EY C25 C27 H16 109.073 1.50 -8EY N28 C27 H15 108.941 1.50 -8EY N28 C27 H16 108.941 1.50 -8EY H15 C27 H16 107.860 1.50 -8EY C29 N28 C27 112.615 2.70 -8EY C29 N28 H17 108.144 3.00 -8EY C27 N28 H17 107.918 3.00 -8EY N28 C29 H19 109.627 1.50 -8EY N28 C29 H20 109.627 1.50 -8EY N28 C29 H21 109.627 1.50 -8EY H19 C29 H20 109.279 1.79 -8EY H19 C29 H21 109.279 1.79 -8EY H20 C29 H21 109.279 1.79 -8EY C21 O13 C12 117.611 1.50 +8EY C30 C23 C22 119.838 1.50 +8EY C30 C23 C24 120.328 1.50 +8EY C22 C23 C24 119.834 1.50 +8EY C23 C24 C25 120.762 1.50 +8EY C23 C24 H1 119.992 1.50 +8EY C25 C24 H1 119.246 1.50 +8EY C24 C25 C26 119.203 1.50 +8EY C24 C25 C27 121.083 1.50 +8EY C26 C25 C27 119.714 1.50 +8EY C21 C26 C25 120.784 1.50 +8EY C21 C26 H2 119.505 1.50 +8EY C25 C26 H2 119.711 1.50 +8EY C23 C22 C21 118.757 1.50 +8EY C23 C22 H3 120.944 1.50 +8EY C21 C22 H3 120.299 1.50 +8EY C22 C21 O13 119.670 3.00 +8EY C22 C21 C26 120.661 1.50 +8EY O13 C21 C26 119.670 3.00 +8EY C08 C12 O13 107.434 1.50 +8EY C08 C12 H4 110.228 1.50 +8EY C08 C12 H5 110.228 1.50 +8EY O13 C12 H4 109.776 1.50 +8EY O13 C12 H5 109.776 1.50 +8EY H4 C12 H5 108.452 1.50 +8EY C04 C11 H6 109.753 1.50 +8EY C04 C11 H7 109.753 1.50 +8EY C04 C11 H8 109.753 1.50 +8EY H6 C11 H7 109.207 2.17 +8EY H6 C11 H8 109.207 2.17 +8EY H7 C11 H8 109.207 2.17 +8EY C07 C08 C09 119.005 1.50 +8EY C07 C08 C12 119.193 1.50 +8EY C09 C08 C12 121.802 3.00 +8EY C06 C07 C08 121.152 1.50 +8EY C06 C07 H9 119.434 1.50 +8EY C08 C07 H9 119.414 1.50 +8EY C05 C06 C07 120.858 1.50 +8EY C05 C06 H10 119.589 1.50 +8EY C07 C06 H10 119.554 1.50 +8EY C10 C09 C08 121.209 1.50 +8EY C10 C09 H11 119.475 1.50 +8EY C08 C09 H11 119.316 1.50 +8EY C05 C10 N01 121.932 1.50 +8EY C05 C10 C09 119.593 1.50 +8EY N01 C10 C09 118.475 1.50 +8EY C02 N01 C10 118.090 2.05 +8EY C04 C05 C06 123.736 1.50 +8EY C04 C05 C10 118.080 1.50 +8EY C06 C05 C10 118.184 1.50 +8EY C11 C04 C03 119.948 3.00 +8EY C11 C04 C05 120.956 1.50 +8EY C03 C04 C05 119.096 1.50 +8EY C04 C03 C02 120.398 1.50 +8EY C04 C03 H12 119.121 1.50 +8EY C02 C03 H12 120.480 1.50 +8EY C03 C02 N02 119.647 1.50 +8EY C03 C02 N01 122.405 1.50 +8EY N02 C02 N01 117.948 1.50 +8EY C02 N02 H13 119.708 3.00 +8EY C02 N02 H14 119.708 3.00 +8EY H13 N02 H14 120.585 3.00 +8EY N31 C30 C23 180.000 3.00 +8EY C25 C27 N28 112.759 3.00 +8EY C25 C27 H15 109.042 1.50 +8EY C25 C27 H16 109.042 1.50 +8EY N28 C27 H15 108.946 1.61 +8EY N28 C27 H16 108.946 1.61 +8EY H15 C27 H16 107.905 1.50 +8EY C29 N28 C27 112.451 3.00 +8EY C29 N28 H17 110.260 3.00 +8EY C27 N28 H17 109.459 3.00 +8EY N28 C29 H19 109.595 1.50 +8EY N28 C29 H20 109.595 1.50 +8EY N28 C29 H21 109.595 1.50 +8EY H19 C29 H20 109.325 3.00 +8EY H19 C29 H21 109.325 3.00 +8EY H20 C29 H21 109.325 3.00 +8EY C21 O13 C12 117.438 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -218,32 +270,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8EY const_63 C30 C23 C24 C25 180.000 10.0 2 -8EY other_tor_1 N31 C30 C23 C22 90.000 10.0 1 -8EY const_36 C21 C22 C23 C30 180.000 10.0 2 -8EY const_29 C04 C05 C06 C07 180.000 10.0 2 -8EY const_31 C08 C09 C10 C05 0.000 10.0 2 -8EY const_55 C05 C10 N01 C02 0.000 10.0 2 -8EY const_sp2_sp2_1 C04 C05 C10 N01 0.000 5.0 2 -8EY const_18 N02 C02 N01 C10 180.000 10.0 2 -8EY const_sp2_sp2_8 C11 C04 C05 C06 0.000 5.0 2 -8EY const_10 C02 C03 C04 C11 180.000 10.0 2 -8EY const_15 N02 C02 C03 C04 180.000 10.0 2 -8EY sp2_sp2_1 C03 C02 N02 H13 180.000 5.0 2 -8EY const_52 C23 C24 C25 C27 180.000 10.0 2 -8EY sp3_sp3_11 C25 C27 N28 C29 -60.000 10.0 3 -8EY sp3_sp3_4 H19 C29 N28 C27 180.000 10.0 3 -8EY sp2_sp3_14 C24 C25 C27 N28 -90.000 10.0 6 -8EY const_49 C27 C25 C26 C21 180.000 10.0 2 -8EY const_45 O13 C21 C26 C25 180.000 10.0 2 -8EY const_41 O13 C21 C22 C23 180.000 10.0 2 -8EY sp2_sp2_5 C22 C21 O13 C12 180.000 5.0 2 -8EY sp3_sp3_1 C08 C12 O13 C21 180.000 10.0 3 -8EY sp2_sp3_8 C07 C08 C12 O13 -90.000 10.0 6 -8EY sp2_sp3_1 C03 C04 C11 H6 150.000 10.0 6 -8EY const_59 C12 C08 C09 C10 180.000 10.0 2 -8EY const_20 C06 C07 C08 C12 180.000 10.0 2 -8EY const_23 C05 C06 C07 C08 0.000 10.0 2 +8EY const_0 C30 C23 C24 C25 180.000 0.0 1 +8EY const_1 C21 C22 C23 C30 180.000 0.0 1 +8EY const_2 C04 C05 C06 C07 180.000 0.0 1 +8EY const_3 C08 C09 C10 C05 0.000 0.0 1 +8EY const_4 C05 C10 N01 C02 0.000 0.0 1 +8EY const_5 C04 C05 C10 N01 0.000 0.0 1 +8EY const_6 N02 C02 N01 C10 180.000 0.0 1 +8EY const_7 C11 C04 C05 C06 0.000 0.0 1 +8EY const_8 C02 C03 C04 C11 180.000 0.0 1 +8EY const_9 N02 C02 C03 C04 180.000 0.0 1 +8EY sp2_sp2_1 C03 C02 N02 H13 180.000 5.0 2 +8EY const_10 C23 C24 C25 C27 180.000 0.0 1 +8EY sp3_sp3_1 C25 C27 N28 C29 -60.000 10.0 3 +8EY sp3_sp3_2 H19 C29 N28 C27 180.000 10.0 3 +8EY sp2_sp3_1 C24 C25 C27 N28 -90.000 20.0 6 +8EY const_11 C27 C25 C26 C21 180.000 0.0 1 +8EY const_12 O13 C21 C26 C25 180.000 0.0 1 +8EY const_13 O13 C21 C22 C23 180.000 0.0 1 +8EY sp2_sp2_2 C22 C21 O13 C12 180.000 5.0 2 +8EY sp2_sp3_2 C08 C12 O13 C21 180.000 20.0 3 +8EY sp2_sp3_3 C07 C08 C12 O13 -90.000 20.0 6 +8EY sp2_sp3_4 C03 C04 C11 H6 150.000 20.0 6 +8EY const_14 C12 C08 C09 C10 180.000 0.0 1 +8EY const_15 C06 C07 C08 C12 180.000 0.0 1 +8EY const_16 C05 C06 C07 C08 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -252,64 +304,97 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8EY chir_1 N28 C27 C29 H17 both +8EY chir_1 N28 C27 C29 H17 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8EY plan-1 C02 0.020 -8EY plan-1 C03 0.020 -8EY plan-1 C04 0.020 -8EY plan-1 C05 0.020 -8EY plan-1 C06 0.020 -8EY plan-1 C07 0.020 -8EY plan-1 C08 0.020 -8EY plan-1 C09 0.020 -8EY plan-1 C10 0.020 -8EY plan-1 C11 0.020 -8EY plan-1 C12 0.020 -8EY plan-1 H10 0.020 -8EY plan-1 H11 0.020 -8EY plan-1 H12 0.020 -8EY plan-1 H9 0.020 -8EY plan-1 N01 0.020 -8EY plan-1 N02 0.020 -8EY plan-2 C21 0.020 -8EY plan-2 C22 0.020 -8EY plan-2 C23 0.020 -8EY plan-2 C24 0.020 -8EY plan-2 C25 0.020 -8EY plan-2 C26 0.020 -8EY plan-2 C27 0.020 -8EY plan-2 C30 0.020 -8EY plan-2 H1 0.020 -8EY plan-2 H2 0.020 -8EY plan-2 H3 0.020 -8EY plan-2 O13 0.020 -8EY plan-3 C02 0.020 -8EY plan-3 H13 0.020 -8EY plan-3 H14 0.020 -8EY plan-3 N02 0.020 +8EY plan-1 C21 0.020 +8EY plan-1 C22 0.020 +8EY plan-1 C23 0.020 +8EY plan-1 C24 0.020 +8EY plan-1 C25 0.020 +8EY plan-1 C26 0.020 +8EY plan-1 C27 0.020 +8EY plan-1 C30 0.020 +8EY plan-1 H1 0.020 +8EY plan-1 H2 0.020 +8EY plan-1 H3 0.020 +8EY plan-1 O13 0.020 +8EY plan-2 C04 0.020 +8EY plan-2 C05 0.020 +8EY plan-2 C06 0.020 +8EY plan-2 C07 0.020 +8EY plan-2 C08 0.020 +8EY plan-2 C09 0.020 +8EY plan-2 C10 0.020 +8EY plan-2 C12 0.020 +8EY plan-2 H10 0.020 +8EY plan-2 H11 0.020 +8EY plan-2 H9 0.020 +8EY plan-2 N01 0.020 +8EY plan-3 C02 0.020 +8EY plan-3 C03 0.020 +8EY plan-3 C04 0.020 +8EY plan-3 C05 0.020 +8EY plan-3 C06 0.020 +8EY plan-3 C09 0.020 +8EY plan-3 C10 0.020 +8EY plan-3 C11 0.020 +8EY plan-3 H12 0.020 +8EY plan-3 N01 0.020 +8EY plan-3 N02 0.020 +8EY plan-4 C02 0.020 +8EY plan-4 H13 0.020 +8EY plan-4 H14 0.020 +8EY plan-4 N02 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8EY ring-1 C23 YES +8EY ring-1 C24 YES +8EY ring-1 C25 YES +8EY ring-1 C26 YES +8EY ring-1 C22 YES +8EY ring-1 C21 YES +8EY ring-2 C08 YES +8EY ring-2 C07 YES +8EY ring-2 C06 YES +8EY ring-2 C09 YES +8EY ring-2 C10 YES +8EY ring-2 C05 YES +8EY ring-3 C10 YES +8EY ring-3 N01 YES +8EY ring-3 C05 YES +8EY ring-3 C04 YES +8EY ring-3 C03 YES +8EY ring-3 C02 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8EY SMILES ACDLabs 12.01 c1(cc(CNC)cc(c1)OCc2cc3nc(cc(C)c3cc2)N)C#N -8EY InChI InChI 1.03 InChI=1S/C20H20N4O/c1-13-5-20(22)24-19-9-14(3-4-18(13)19)12-25-17-7-15(10-21)6-16(8-17)11-23-2/h3-9,23H,11-12H2,1-2H3,(H2,22,24) -8EY InChIKey InChI 1.03 NLOWGCVMDAJXMN-UHFFFAOYSA-N -8EY SMILES_CANONICAL CACTVS 3.385 CNCc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N -8EY SMILES CACTVS 3.385 CNCc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N -8EY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)CNC)N -8EY SMILES "OpenEye OEToolkits" 2.0.6 Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)CNC)N +8EY SMILES ACDLabs 12.01 "c1(cc(CNC)cc(c1)OCc2cc3nc(cc(C)c3cc2)N)C#N" +8EY InChI InChI 1.03 "InChI=1S/C20H20N4O/c1-13-5-20(22)24-19-9-14(3-4-18(13)19)12-25-17-7-15(10-21)6-16(8-17)11-23-2/h3-9,23H,11-12H2,1-2H3,(H2,22,24)" +8EY InChIKey InChI 1.03 NLOWGCVMDAJXMN-UHFFFAOYSA-N +8EY SMILES_CANONICAL CACTVS 3.385 "CNCc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N" +8EY SMILES CACTVS 3.385 "CNCc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N" +8EY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)CNC)N" +8EY SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)CNC)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8EY acedrg 243 "dictionary generator" -8EY acedrg_database 11 "data source" -8EY rdkit 2017.03.2 "Chemoinformatics tool" -8EY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8EY acedrg 326 "dictionary generator" +8EY acedrg_database 12 "data source" +8EY rdkit 2023.03.3 "Chemoinformatics tool" +8EY servalcat 0.4.120 'optimization tool' diff --git a/8/8F1.cif b/8/8F1.cif index d642ca4ce..4a72184a6 100644 --- a/8/8F1.cif +++ b/8/8F1.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,127 +7,182 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8F1 8F1 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[2-(methylamino)ethyl]benzonitrile NON-POLYMER 48 26 . -# +8F1 8F1 "3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[2-(methylamino)ethyl]benzonitrile" NON-POLYMER 48 26 . + data_comp_8F1 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8F1 N28 N NSP 0 3.159 3.527 22.859 -8F1 C27 C CSP 0 4.012 3.578 23.628 -8F1 C23 C CR6 0 5.045 3.618 24.632 -8F1 C24 C CR16 0 4.721 3.559 25.983 -8F1 C25 C CR6 0 5.703 3.599 26.964 -8F1 C31 C CH2 0 5.340 3.530 28.429 -8F1 C32 C CH2 0 5.005 2.107 28.865 -8F1 N33 N NT1 0 4.734 2.027 30.304 -8F1 C34 C CH3 0 4.299 0.684 30.716 -8F1 C22 C CR16 0 6.385 3.716 24.254 -8F1 C21 C CR6 0 7.378 3.751 25.224 -8F1 C26 C CR16 0 7.036 3.696 26.571 -8F1 O13 O O2 0 8.685 3.851 24.813 -8F1 C12 C CH2 0 9.654 2.944 25.366 -8F1 C08 C CR6 0 10.848 2.815 24.460 -8F1 C09 C CR16 0 11.454 1.600 24.259 -8F1 C07 C CR16 0 11.375 3.960 23.813 -8F1 C06 C CR16 0 12.462 3.871 22.989 -8F1 C05 C CR66 0 13.108 2.626 22.758 -8F1 C04 C CR6 0 14.252 2.442 21.910 -8F1 C11 C CH3 0 14.882 3.596 21.174 -8F1 C03 C CR16 0 14.777 1.185 21.777 -8F1 C02 C CR6 0 14.190 0.083 22.469 -8F1 N02 N NH2 0 14.712 -1.156 22.333 -8F1 N01 N NRD6 0 13.131 0.216 23.260 -8F1 C10 C CR66 0 12.578 1.471 23.417 -8F1 H1 H H 0 3.816 3.493 26.246 -8F1 H2 H H 0 4.566 4.109 28.599 -8F1 H3 H H 0 6.089 3.863 28.968 -8F1 H4 H H 0 5.758 1.517 28.642 -8F1 H5 H H 0 4.217 1.796 28.368 -8F1 H6 H H 0 4.077 2.607 30.501 -8F1 H8 H H 0 4.107 0.682 31.674 -8F1 H9 H H 0 5.006 0.038 30.525 -8F1 H10 H H 0 3.492 0.436 30.223 -8F1 H11 H H 0 6.621 3.757 23.345 -8F1 H12 H H 0 7.712 3.722 27.231 -8F1 H13 H H 0 9.245 2.065 25.493 -8F1 H14 H H 0 9.944 3.273 26.240 -8F1 H15 H H 0 11.115 0.846 24.685 -8F1 H16 H H 0 10.968 4.797 23.947 -8F1 H17 H H 0 12.785 4.650 22.570 -8F1 H18 H H 0 14.195 4.102 20.707 -8F1 H19 H H 0 15.530 3.267 20.526 -8F1 H20 H H 0 15.334 4.181 21.807 -8F1 H21 H H 0 15.528 1.055 21.223 -8F1 H22 H H 0 14.858 -1.649 23.043 -8F1 H23 H H 0 14.904 -1.464 21.535 +8F1 N28 N1 N NSP 0 -4.407 5.008 -1.427 +8F1 C27 C1 C CSP 0 -4.016 3.944 -1.284 +8F1 C23 C2 C CR6 0 -3.522 2.602 -1.103 +8F1 C24 C3 C CR16 0 -4.409 1.548 -0.936 +8F1 C25 C4 C CR6 0 -3.955 0.251 -0.758 +8F1 C31 C5 C CH2 0 -4.922 -0.900 -0.576 +8F1 C32 C6 C CH2 0 -5.291 -1.156 0.885 +8F1 N33 N2 N N31 0 -6.225 -0.127 1.387 +8F1 C34 C7 C CH3 0 -6.324 -0.080 2.857 +8F1 C22 C8 C CR16 0 -2.151 2.367 -1.097 +8F1 C21 C9 C CR6 0 -1.682 1.068 -0.920 +8F1 C26 C10 C CR16 0 -2.582 0.027 -0.754 +8F1 O13 O1 O O 0 -0.376 0.626 -0.883 +8F1 C12 C11 C CH2 0 0.732 1.541 -1.040 +8F1 C08 C12 C CR6 0 2.009 0.759 -0.911 +8F1 C09 C13 C CR16 0 2.630 0.586 0.293 +8F1 C07 C14 C CR16 0 2.597 0.201 -2.064 +8F1 C06 C15 C CR16 0 3.760 -0.507 -1.998 +8F1 C05 C16 C CR66 0 4.426 -0.706 -0.760 +8F1 C04 C17 C CR6 0 5.650 -1.435 -0.587 +8F1 C11 C18 C CH3 0 6.374 -2.075 -1.747 +8F1 C03 C19 C CR16 0 6.175 -1.537 0.658 +8F1 C02 C20 C CR6 0 5.529 -0.949 1.768 +8F1 N02 N3 N NH2 0 6.069 -1.069 3.004 +8F1 N01 N4 N N20 0 4.395 -0.271 1.650 +8F1 C10 C21 C CR66 0 3.832 -0.138 0.402 +8F1 H1 H1 H H 0 -5.340 1.710 -0.940 +8F1 H2 H2 H H 0 -4.529 -1.716 -0.949 +8F1 H3 H3 H H 0 -5.742 -0.714 -1.079 +8F1 H4 H4 H H 0 -4.469 -1.158 1.423 +8F1 H5 H5 H H 0 -5.709 -2.041 0.960 +8F1 H6 H6 H H 0 -7.017 -0.281 1.060 +8F1 H8 H8 H H 0 -6.946 0.615 3.115 +8F1 H9 H9 H H 0 -5.456 0.119 3.240 +8F1 H10 H10 H H 0 -6.645 -0.930 3.193 +8F1 H11 H11 H H 0 -1.549 3.083 -1.210 +8F1 H12 H12 H H 0 -2.258 -0.853 -0.635 +8F1 H13 H13 H H 0 0.683 1.974 -1.918 +8F1 H14 H14 H H 0 0.689 2.236 -0.350 +8F1 H15 H15 H H 0 2.242 0.963 1.072 +8F1 H16 H16 H H 0 2.175 0.319 -2.901 +8F1 H17 H17 H H 0 4.118 -0.866 -2.791 +8F1 H18 H18 H H 0 5.757 -2.616 -2.264 +8F1 H19 H19 H H 0 7.094 -2.644 -1.429 +8F1 H20 H20 H H 0 6.747 -1.386 -2.319 +8F1 H21 H21 H H 0 6.978 -2.014 0.778 +8F1 H22 H22 H H 0 5.668 -0.705 3.693 +8F1 H23 H23 H H 0 6.819 -1.509 3.125 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8F1 N28 N(CC[6a]) +8F1 C27 C(C[6a]C[6a]2)(N) +8F1 C23 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|O<2>} +8F1 C24 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +8F1 C25 C[6a](C[6a]C[6a]H)2(CCHH){1|C<2>,1|C<3>,1|O<2>} +8F1 C31 C(C[6a]C[6a]2)(CHHN)(H)2 +8F1 C32 C(CC[6a]HH)(NCH)(H)2 +8F1 N33 N(CCHH)(CH3)(H) +8F1 C34 C(NCH)(H)3 +8F1 C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +8F1 C21 C[6a](C[6a]C[6a]H)2(OC){1|C<2>,1|C<3>,1|C<4>} +8F1 C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +8F1 O13 O(C[6a]C[6a]2)(CC[6a]HH) +8F1 C12 C(C[6a]C[6a]2)(OC[6a])(H)2 +8F1 C08 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CHHO){1|C<3>,1|H<1>,1|N<2>} +8F1 C09 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(H){1|H<1>,3|C<3>} +8F1 C07 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +8F1 C06 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|C<4>} +8F1 C05 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>} +8F1 C04 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CH3){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +8F1 C11 C(C[6a]C[6a,6a]C[6a])(H)3 +8F1 C03 C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]N)(H){2|C<3>} +8F1 C02 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(NHH){1|C<4>,2|C<3>} +8F1 N02 N(C[6a]C[6a]N[6a])(H)2 +8F1 N01 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N){2|H<1>,3|C<3>} +8F1 C10 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +8F1 H1 H(C[6a]C[6a]2) +8F1 H2 H(CC[6a]CH) +8F1 H3 H(CC[6a]CH) +8F1 H4 H(CCHN) +8F1 H5 H(CCHN) +8F1 H6 H(NCC) +8F1 H8 H(CHHN) +8F1 H9 H(CHHN) +8F1 H10 H(CHHN) +8F1 H11 H(C[6a]C[6a]2) +8F1 H12 H(C[6a]C[6a]2) +8F1 H13 H(CC[6a]HO) +8F1 H14 H(CC[6a]HO) +8F1 H15 H(C[6a]C[6a,6a]C[6a]) +8F1 H16 H(C[6a]C[6a]2) +8F1 H17 H(C[6a]C[6a,6a]C[6a]) +8F1 H18 H(CC[6a]HH) +8F1 H19 H(CC[6a]HH) +8F1 H20 H(CC[6a]HH) +8F1 H21 H(C[6a]C[6a]2) +8F1 H22 H(NC[6a]H) +8F1 H23 H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8F1 C04 C11 SINGLE n 1.502 0.0139 1.502 0.0139 -8F1 C04 C03 DOUBLE y 1.357 0.0169 1.357 0.0169 -8F1 C05 C04 SINGLE y 1.430 0.0100 1.430 0.0100 -8F1 C03 C02 SINGLE y 1.424 0.0118 1.424 0.0118 -8F1 C06 C05 DOUBLE y 1.417 0.0100 1.417 0.0100 -8F1 C07 C06 SINGLE y 1.363 0.0100 1.363 0.0100 -8F1 C05 C10 SINGLE y 1.424 0.0100 1.424 0.0100 -8F1 C02 N02 SINGLE n 1.351 0.0187 1.351 0.0187 -8F1 C02 N01 DOUBLE y 1.325 0.0100 1.325 0.0100 -8F1 N28 C27 TRIPLE n 1.149 0.0200 1.149 0.0200 -8F1 C08 C07 DOUBLE y 1.412 0.0100 1.412 0.0100 -8F1 N01 C10 SINGLE y 1.375 0.0112 1.375 0.0112 -8F1 C09 C10 DOUBLE y 1.407 0.0100 1.407 0.0100 -8F1 C27 C23 SINGLE n 1.441 0.0104 1.441 0.0104 -8F1 C23 C22 DOUBLE y 1.393 0.0100 1.393 0.0100 -8F1 C22 C21 SINGLE y 1.384 0.0100 1.384 0.0100 -8F1 C08 C09 SINGLE y 1.369 0.0100 1.369 0.0100 -8F1 C12 C08 SINGLE n 1.502 0.0100 1.502 0.0100 -8F1 C21 O13 SINGLE n 1.371 0.0100 1.371 0.0100 -8F1 O13 C12 SINGLE n 1.432 0.0146 1.432 0.0146 -8F1 C23 C24 SINGLE y 1.388 0.0100 1.388 0.0100 -8F1 C21 C26 DOUBLE y 1.386 0.0100 1.386 0.0100 -8F1 C24 C25 DOUBLE y 1.385 0.0100 1.385 0.0100 -8F1 C25 C26 SINGLE y 1.388 0.0100 1.388 0.0100 -8F1 C25 C31 SINGLE n 1.511 0.0100 1.511 0.0100 -8F1 C31 C32 SINGLE n 1.525 0.0180 1.525 0.0180 -8F1 C32 N33 SINGLE n 1.467 0.0124 1.467 0.0124 -8F1 N33 C34 SINGLE n 1.470 0.0124 1.470 0.0124 -8F1 C24 H1 SINGLE n 1.082 0.0130 0.944 0.0123 -8F1 C31 H2 SINGLE n 1.089 0.0100 0.981 0.0158 -8F1 C31 H3 SINGLE n 1.089 0.0100 0.981 0.0158 -8F1 C32 H4 SINGLE n 1.089 0.0100 0.982 0.0143 -8F1 C32 H5 SINGLE n 1.089 0.0100 0.982 0.0143 -8F1 N33 H6 SINGLE n 1.036 0.0160 0.899 0.0200 -8F1 C34 H8 SINGLE n 1.089 0.0100 0.977 0.0113 -8F1 C34 H9 SINGLE n 1.089 0.0100 0.977 0.0113 -8F1 C34 H10 SINGLE n 1.089 0.0100 0.977 0.0113 -8F1 C22 H11 SINGLE n 1.082 0.0130 0.940 0.0117 -8F1 C26 H12 SINGLE n 1.082 0.0130 0.945 0.0164 -8F1 C12 H13 SINGLE n 1.089 0.0100 0.978 0.0133 -8F1 C12 H14 SINGLE n 1.089 0.0100 0.978 0.0133 -8F1 C09 H15 SINGLE n 1.082 0.0130 0.930 0.0100 -8F1 C07 H16 SINGLE n 1.082 0.0130 0.941 0.0105 -8F1 C06 H17 SINGLE n 1.082 0.0130 0.943 0.0175 -8F1 C11 H18 SINGLE n 1.089 0.0100 0.973 0.0200 -8F1 C11 H19 SINGLE n 1.089 0.0100 0.973 0.0200 -8F1 C11 H20 SINGLE n 1.089 0.0100 0.973 0.0200 -8F1 C03 H21 SINGLE n 1.082 0.0130 0.943 0.0168 -8F1 N02 H22 SINGLE n 1.016 0.0100 0.877 0.0200 -8F1 N02 H23 SINGLE n 1.016 0.0100 0.877 0.0200 +8F1 C04 C11 SINGLE n 1.501 0.0141 1.501 0.0141 +8F1 C04 C03 DOUBLE y 1.351 0.0126 1.351 0.0126 +8F1 C05 C04 SINGLE y 1.429 0.0100 1.429 0.0100 +8F1 C03 C02 SINGLE y 1.410 0.0179 1.410 0.0179 +8F1 C06 C05 DOUBLE y 1.415 0.0100 1.415 0.0100 +8F1 C07 C06 SINGLE y 1.363 0.0117 1.363 0.0117 +8F1 C05 C10 SINGLE y 1.423 0.0100 1.423 0.0100 +8F1 C02 N02 SINGLE n 1.351 0.0115 1.351 0.0115 +8F1 C02 N01 DOUBLE y 1.326 0.0100 1.326 0.0100 +8F1 N28 C27 TRIPLE n 1.143 0.0104 1.143 0.0104 +8F1 C08 C07 DOUBLE y 1.408 0.0200 1.408 0.0200 +8F1 N01 C10 SINGLE y 1.376 0.0100 1.376 0.0100 +8F1 C09 C10 DOUBLE y 1.408 0.0100 1.408 0.0100 +8F1 C27 C23 SINGLE n 1.441 0.0105 1.441 0.0105 +8F1 C23 C22 DOUBLE y 1.391 0.0115 1.391 0.0115 +8F1 C22 C21 SINGLE y 1.384 0.0100 1.384 0.0100 +8F1 C08 C09 SINGLE y 1.366 0.0106 1.366 0.0106 +8F1 C12 C08 SINGLE n 1.500 0.0117 1.500 0.0117 +8F1 C21 O13 SINGLE n 1.370 0.0100 1.370 0.0100 +8F1 O13 C12 SINGLE n 1.434 0.0150 1.434 0.0150 +8F1 C23 C24 SINGLE y 1.389 0.0100 1.389 0.0100 +8F1 C21 C26 DOUBLE y 1.384 0.0108 1.384 0.0108 +8F1 C24 C25 DOUBLE y 1.389 0.0185 1.389 0.0185 +8F1 C25 C26 SINGLE y 1.389 0.0107 1.389 0.0107 +8F1 C25 C31 SINGLE n 1.511 0.0105 1.511 0.0105 +8F1 C31 C32 SINGLE n 1.522 0.0182 1.522 0.0182 +8F1 C32 N33 SINGLE n 1.465 0.0151 1.465 0.0151 +8F1 N33 C34 SINGLE n 1.468 0.0124 1.468 0.0124 +8F1 C24 H1 SINGLE n 1.085 0.0150 0.945 0.0132 +8F1 C31 H2 SINGLE n 1.092 0.0100 0.979 0.0139 +8F1 C31 H3 SINGLE n 1.092 0.0100 0.979 0.0139 +8F1 C32 H4 SINGLE n 1.092 0.0100 0.981 0.0146 +8F1 C32 H5 SINGLE n 1.092 0.0100 0.981 0.0146 +8F1 N33 H6 SINGLE n 1.018 0.0520 0.868 0.0200 +8F1 C34 H8 SINGLE n 1.092 0.0100 0.968 0.0100 +8F1 C34 H9 SINGLE n 1.092 0.0100 0.968 0.0100 +8F1 C34 H10 SINGLE n 1.092 0.0100 0.968 0.0100 +8F1 C22 H11 SINGLE n 1.085 0.0150 0.944 0.0200 +8F1 C26 H12 SINGLE n 1.085 0.0150 0.945 0.0144 +8F1 C12 H13 SINGLE n 1.092 0.0100 0.980 0.0134 +8F1 C12 H14 SINGLE n 1.092 0.0100 0.980 0.0134 +8F1 C09 H15 SINGLE n 1.085 0.0150 0.948 0.0100 +8F1 C07 H16 SINGLE n 1.085 0.0150 0.945 0.0100 +8F1 C06 H17 SINGLE n 1.085 0.0150 0.943 0.0187 +8F1 C11 H18 SINGLE n 1.092 0.0100 0.970 0.0185 +8F1 C11 H19 SINGLE n 1.092 0.0100 0.970 0.0185 +8F1 C11 H20 SINGLE n 1.092 0.0100 0.970 0.0185 +8F1 C03 H21 SINGLE n 1.085 0.0150 0.942 0.0153 +8F1 N02 H22 SINGLE n 1.013 0.0120 0.875 0.0200 +8F1 N02 H23 SINGLE n 1.013 0.0120 0.875 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -136,90 +190,91 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8F1 N28 C27 C23 177.968 1.50 -8F1 C27 C23 C22 120.014 1.50 -8F1 C27 C23 C24 120.482 1.50 -8F1 C22 C23 C24 119.503 1.50 -8F1 C23 C24 C25 121.335 1.50 -8F1 C23 C24 H1 119.754 1.50 -8F1 C25 C24 H1 118.911 1.50 -8F1 C24 C25 C26 118.399 1.50 -8F1 C24 C25 C31 121.149 1.50 -8F1 C26 C25 C31 120.453 1.50 -8F1 C25 C31 C32 112.139 1.84 -8F1 C25 C31 H2 109.239 1.50 -8F1 C25 C31 H3 109.239 1.50 -8F1 C32 C31 H2 109.025 1.50 -8F1 C32 C31 H3 109.025 1.50 -8F1 H2 C31 H3 107.823 1.50 -8F1 C31 C32 N33 111.644 2.18 -8F1 C31 C32 H4 109.189 1.50 -8F1 C31 C32 H5 109.189 1.50 -8F1 N33 C32 H4 109.402 1.50 -8F1 N33 C32 H5 109.402 1.50 -8F1 H4 C32 H5 108.162 1.50 -8F1 C32 N33 C34 112.615 2.70 -8F1 C32 N33 H6 108.280 3.00 -8F1 C34 N33 H6 108.144 3.00 -8F1 N33 C34 H8 109.504 1.50 -8F1 N33 C34 H9 109.504 1.50 -8F1 N33 C34 H10 109.504 1.50 -8F1 H8 C34 H9 109.279 1.79 -8F1 H8 C34 H10 109.279 1.79 -8F1 H9 C34 H10 109.279 1.79 -8F1 C23 C22 C21 120.070 1.50 -8F1 C23 C22 H11 120.277 1.50 -8F1 C21 C22 H11 119.654 1.50 -8F1 C22 C21 O13 119.883 3.00 -8F1 C22 C21 C26 120.234 1.50 -8F1 O13 C21 C26 119.883 3.00 -8F1 C21 C26 C25 120.460 1.50 -8F1 C21 C26 H12 119.905 1.50 -8F1 C25 C26 H12 119.635 1.50 -8F1 C21 O13 C12 117.611 1.50 -8F1 C08 C12 O13 109.110 2.22 -8F1 C08 C12 H13 109.800 1.50 -8F1 C08 C12 H14 109.800 1.50 -8F1 O13 C12 H13 109.697 1.50 -8F1 O13 C12 H14 109.697 1.50 -8F1 H13 C12 H14 108.398 1.50 -8F1 C07 C08 C09 119.108 1.50 -8F1 C07 C08 C12 119.385 1.50 -8F1 C09 C08 C12 121.507 1.72 -8F1 C10 C09 C08 120.991 1.50 -8F1 C10 C09 H15 119.570 1.50 -8F1 C08 C09 H15 119.439 1.50 -8F1 C06 C07 C08 121.120 1.50 -8F1 C06 C07 H16 119.425 1.50 -8F1 C08 C07 H16 119.454 1.50 -8F1 C05 C06 C07 120.992 1.50 -8F1 C05 C06 H17 119.469 1.50 -8F1 C07 C06 H17 119.539 1.50 -8F1 C04 C05 C06 123.896 1.50 -8F1 C04 C05 C10 118.010 1.50 -8F1 C06 C05 C10 118.094 1.50 -8F1 C11 C04 C03 119.904 2.09 -8F1 C11 C04 C05 121.032 1.50 -8F1 C03 C04 C05 119.064 1.50 -8F1 C04 C11 H18 109.769 1.50 -8F1 C04 C11 H19 109.769 1.50 -8F1 C04 C11 H20 109.769 1.50 -8F1 H18 C11 H19 109.180 1.50 -8F1 H18 C11 H20 109.180 1.50 -8F1 H19 C11 H20 109.180 1.50 -8F1 C04 C03 C02 120.451 1.50 -8F1 C04 C03 H21 119.079 1.50 -8F1 C02 C03 H21 120.470 1.50 -8F1 C03 C02 N02 119.976 1.50 -8F1 C03 C02 N01 122.635 1.50 -8F1 N02 C02 N01 117.389 1.50 -8F1 C02 N02 H22 119.897 1.50 -8F1 C02 N02 H23 119.897 1.50 -8F1 H22 N02 H23 120.205 1.85 -8F1 C02 N01 C10 117.907 1.50 -8F1 C05 C10 N01 121.933 1.50 -8F1 C05 C10 C09 119.695 1.50 -8F1 N01 C10 C09 118.372 1.50 +8F1 N28 C27 C23 180.000 3.00 +8F1 C27 C23 C22 119.901 1.50 +8F1 C27 C23 C24 120.392 1.50 +8F1 C22 C23 C24 119.707 1.50 +8F1 C23 C24 C25 121.346 1.50 +8F1 C23 C24 H1 119.810 1.50 +8F1 C25 C24 H1 118.844 1.50 +8F1 C24 C25 C26 118.951 1.50 +8F1 C24 C25 C31 121.160 1.50 +8F1 C26 C25 C31 119.889 2.36 +8F1 C25 C31 C32 112.595 3.00 +8F1 C25 C31 H2 109.203 1.50 +8F1 C25 C31 H3 109.203 1.50 +8F1 C32 C31 H2 108.963 1.50 +8F1 C32 C31 H3 108.963 1.50 +8F1 H2 C31 H3 107.848 1.76 +8F1 C31 C32 N33 110.731 2.06 +8F1 C31 C32 H4 109.173 1.50 +8F1 C31 C32 H5 109.173 1.50 +8F1 N33 C32 H4 109.328 1.50 +8F1 N33 C32 H5 109.328 1.50 +8F1 H4 C32 H5 108.141 1.50 +8F1 C32 N33 C34 111.552 1.50 +8F1 C32 N33 H6 108.653 3.00 +8F1 C34 N33 H6 109.524 3.00 +8F1 N33 C34 H8 109.479 1.50 +8F1 N33 C34 H9 109.479 1.50 +8F1 N33 C34 H10 109.479 1.50 +8F1 H8 C34 H9 109.325 3.00 +8F1 H8 C34 H10 109.325 3.00 +8F1 H9 C34 H10 109.325 3.00 +8F1 C23 C22 C21 118.630 1.50 +8F1 C23 C22 H11 121.008 1.50 +8F1 C21 C22 H11 120.363 1.50 +8F1 C22 C21 O13 119.733 3.00 +8F1 C22 C21 C26 120.534 1.50 +8F1 O13 C21 C26 119.733 3.00 +8F1 C21 C26 C25 120.833 1.50 +8F1 C21 C26 H12 119.668 1.50 +8F1 C25 C26 H12 119.500 1.50 +8F1 C21 O13 C12 117.438 1.50 +8F1 C08 C12 O13 107.434 1.50 +8F1 C08 C12 H13 110.228 1.50 +8F1 C08 C12 H14 110.228 1.50 +8F1 O13 C12 H13 109.776 1.50 +8F1 O13 C12 H14 109.776 1.50 +8F1 H13 C12 H14 108.452 1.50 +8F1 C07 C08 C09 119.005 1.50 +8F1 C07 C08 C12 119.193 1.50 +8F1 C09 C08 C12 121.802 3.00 +8F1 C10 C09 C08 121.209 1.50 +8F1 C10 C09 H15 119.475 1.50 +8F1 C08 C09 H15 119.316 1.50 +8F1 C06 C07 C08 121.152 1.50 +8F1 C06 C07 H16 119.434 1.50 +8F1 C08 C07 H16 119.414 1.50 +8F1 C05 C06 C07 120.858 1.50 +8F1 C05 C06 H17 119.589 1.50 +8F1 C07 C06 H17 119.554 1.50 +8F1 C04 C05 C06 123.736 1.50 +8F1 C04 C05 C10 118.080 1.50 +8F1 C06 C05 C10 118.184 1.50 +8F1 C11 C04 C03 119.948 3.00 +8F1 C11 C04 C05 120.956 1.50 +8F1 C03 C04 C05 119.096 1.50 +8F1 C04 C11 H18 109.753 1.50 +8F1 C04 C11 H19 109.753 1.50 +8F1 C04 C11 H20 109.753 1.50 +8F1 H18 C11 H19 109.207 2.17 +8F1 H18 C11 H20 109.207 2.17 +8F1 H19 C11 H20 109.207 2.17 +8F1 C04 C03 C02 120.398 1.50 +8F1 C04 C03 H21 119.121 1.50 +8F1 C02 C03 H21 120.480 1.50 +8F1 C03 C02 N02 119.647 1.50 +8F1 C03 C02 N01 122.405 1.50 +8F1 N02 C02 N01 117.948 1.50 +8F1 C02 N02 H22 119.708 3.00 +8F1 C02 N02 H23 119.708 3.00 +8F1 H22 N02 H23 120.585 3.00 +8F1 C02 N01 C10 118.090 2.05 +8F1 C05 C10 N01 121.932 1.50 +8F1 C05 C10 C09 119.593 1.50 +8F1 N01 C10 C09 118.475 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -230,33 +285,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8F1 const_47 O13 C21 C26 C25 180.000 10.0 2 -8F1 sp2_sp2_5 C22 C21 O13 C12 180.000 5.0 2 -8F1 sp3_sp3_1 C08 C12 O13 C21 180.000 10.0 3 -8F1 sp2_sp3_8 C07 C08 C12 O13 -90.000 10.0 6 -8F1 const_59 C12 C08 C09 C10 180.000 10.0 2 -8F1 const_18 C06 C07 C08 C12 180.000 10.0 2 -8F1 const_33 C08 C09 C10 C05 0.000 10.0 2 -8F1 const_21 C05 C06 C07 C08 0.000 10.0 2 -8F1 const_27 C04 C05 C06 C07 180.000 10.0 2 -8F1 const_sp2_sp2_4 C11 C04 C05 C06 0.000 5.0 2 -8F1 const_29 C04 C05 C10 N01 0.000 10.0 2 -8F1 sp2_sp3_1 C03 C04 C11 H18 150.000 10.0 6 -8F1 const_sp2_sp2_6 C02 C03 C04 C11 180.000 5.0 2 -8F1 other_tor_1 N28 C27 C23 C22 90.000 10.0 1 -8F1 const_11 N02 C02 C03 C04 180.000 10.0 2 -8F1 sp2_sp2_1 C03 C02 N02 H22 180.000 5.0 2 -8F1 const_14 N02 C02 N01 C10 180.000 10.0 2 -8F1 const_15 C05 C10 N01 C02 0.000 10.0 2 -8F1 const_63 C27 C23 C24 C25 180.000 10.0 2 -8F1 const_38 C21 C22 C23 C27 180.000 10.0 2 -8F1 const_54 C23 C24 C25 C31 180.000 10.0 2 -8F1 const_51 C31 C25 C26 C21 180.000 10.0 2 -8F1 sp2_sp3_14 C24 C25 C31 C32 -90.000 10.0 6 -8F1 sp3_sp3_4 C25 C31 C32 N33 180.000 10.0 3 -8F1 sp3_sp3_14 C31 C32 N33 C34 -60.000 10.0 3 -8F1 sp3_sp3_19 H8 C34 N33 C32 180.000 10.0 3 -8F1 const_43 O13 C21 C22 C23 180.000 10.0 2 +8F1 const_0 O13 C21 C26 C25 180.000 0.0 1 +8F1 sp2_sp2_1 C22 C21 O13 C12 180.000 5.0 2 +8F1 sp2_sp3_1 C08 C12 O13 C21 180.000 20.0 3 +8F1 sp2_sp3_2 C07 C08 C12 O13 -90.000 20.0 6 +8F1 const_1 C12 C08 C09 C10 180.000 0.0 1 +8F1 const_2 C06 C07 C08 C12 180.000 0.0 1 +8F1 const_3 C08 C09 C10 C05 0.000 0.0 1 +8F1 const_4 C05 C06 C07 C08 0.000 0.0 1 +8F1 const_5 C04 C05 C06 C07 180.000 0.0 1 +8F1 const_6 C11 C04 C05 C06 0.000 0.0 1 +8F1 const_7 C04 C05 C10 N01 0.000 0.0 1 +8F1 sp2_sp3_3 C03 C04 C11 H18 150.000 20.0 6 +8F1 const_8 C02 C03 C04 C11 180.000 0.0 1 +8F1 const_9 N02 C02 C03 C04 180.000 0.0 1 +8F1 sp2_sp2_2 C03 C02 N02 H22 180.000 5.0 2 +8F1 const_10 N02 C02 N01 C10 180.000 0.0 1 +8F1 const_11 C05 C10 N01 C02 0.000 0.0 1 +8F1 const_12 C27 C23 C24 C25 180.000 0.0 1 +8F1 const_13 C21 C22 C23 C27 180.000 0.0 1 +8F1 const_14 C23 C24 C25 C31 180.000 0.0 1 +8F1 const_15 C31 C25 C26 C21 180.000 0.0 1 +8F1 sp2_sp3_4 C24 C25 C31 C32 -90.000 20.0 6 +8F1 sp3_sp3_1 C25 C31 C32 N33 180.000 10.0 3 +8F1 sp3_sp3_2 C31 C32 N33 C34 -60.000 10.0 3 +8F1 sp3_sp3_3 H8 C34 N33 C32 180.000 10.0 3 +8F1 const_16 O13 C21 C22 C23 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -265,64 +320,97 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8F1 chir_1 N33 C32 C34 H6 both +8F1 chir_1 N33 C32 C34 H6 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8F1 plan-1 C02 0.020 -8F1 plan-1 C03 0.020 -8F1 plan-1 C04 0.020 -8F1 plan-1 C05 0.020 -8F1 plan-1 C06 0.020 -8F1 plan-1 C07 0.020 -8F1 plan-1 C08 0.020 -8F1 plan-1 C09 0.020 -8F1 plan-1 C10 0.020 -8F1 plan-1 C11 0.020 -8F1 plan-1 C12 0.020 -8F1 plan-1 H15 0.020 -8F1 plan-1 H16 0.020 -8F1 plan-1 H17 0.020 -8F1 plan-1 H21 0.020 -8F1 plan-1 N01 0.020 -8F1 plan-1 N02 0.020 -8F1 plan-2 C21 0.020 -8F1 plan-2 C22 0.020 -8F1 plan-2 C23 0.020 -8F1 plan-2 C24 0.020 -8F1 plan-2 C25 0.020 -8F1 plan-2 C26 0.020 -8F1 plan-2 C27 0.020 -8F1 plan-2 C31 0.020 -8F1 plan-2 H1 0.020 -8F1 plan-2 H11 0.020 -8F1 plan-2 H12 0.020 -8F1 plan-2 O13 0.020 -8F1 plan-3 C02 0.020 -8F1 plan-3 H22 0.020 -8F1 plan-3 H23 0.020 -8F1 plan-3 N02 0.020 +8F1 plan-1 C21 0.020 +8F1 plan-1 C22 0.020 +8F1 plan-1 C23 0.020 +8F1 plan-1 C24 0.020 +8F1 plan-1 C25 0.020 +8F1 plan-1 C26 0.020 +8F1 plan-1 C27 0.020 +8F1 plan-1 C31 0.020 +8F1 plan-1 H1 0.020 +8F1 plan-1 H11 0.020 +8F1 plan-1 H12 0.020 +8F1 plan-1 O13 0.020 +8F1 plan-2 C04 0.020 +8F1 plan-2 C05 0.020 +8F1 plan-2 C06 0.020 +8F1 plan-2 C07 0.020 +8F1 plan-2 C08 0.020 +8F1 plan-2 C09 0.020 +8F1 plan-2 C10 0.020 +8F1 plan-2 C12 0.020 +8F1 plan-2 H15 0.020 +8F1 plan-2 H16 0.020 +8F1 plan-2 H17 0.020 +8F1 plan-2 N01 0.020 +8F1 plan-3 C02 0.020 +8F1 plan-3 C03 0.020 +8F1 plan-3 C04 0.020 +8F1 plan-3 C05 0.020 +8F1 plan-3 C06 0.020 +8F1 plan-3 C09 0.020 +8F1 plan-3 C10 0.020 +8F1 plan-3 C11 0.020 +8F1 plan-3 H21 0.020 +8F1 plan-3 N01 0.020 +8F1 plan-3 N02 0.020 +8F1 plan-4 C02 0.020 +8F1 plan-4 H22 0.020 +8F1 plan-4 H23 0.020 +8F1 plan-4 N02 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8F1 ring-1 C23 YES +8F1 ring-1 C24 YES +8F1 ring-1 C25 YES +8F1 ring-1 C22 YES +8F1 ring-1 C21 YES +8F1 ring-1 C26 YES +8F1 ring-2 C08 YES +8F1 ring-2 C09 YES +8F1 ring-2 C07 YES +8F1 ring-2 C06 YES +8F1 ring-2 C05 YES +8F1 ring-2 C10 YES +8F1 ring-3 C05 YES +8F1 ring-3 C04 YES +8F1 ring-3 C03 YES +8F1 ring-3 C02 YES +8F1 ring-3 N01 YES +8F1 ring-3 C10 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8F1 SMILES ACDLabs 12.01 N#Cc1cc(CCNC)cc(c1)OCc2cc3c(cc2)c(cc(N)n3)C -8F1 InChI InChI 1.03 InChI=1S/C21H22N4O/c1-14-7-21(23)25-20-11-16(3-4-19(14)20)13-26-18-9-15(5-6-24-2)8-17(10-18)12-22/h3-4,7-11,24H,5-6,13H2,1-2H3,(H2,23,25) -8F1 InChIKey InChI 1.03 QKCPYJJSYKWGHS-UHFFFAOYSA-N -8F1 SMILES_CANONICAL CACTVS 3.385 CNCCc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N -8F1 SMILES CACTVS 3.385 CNCCc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N -8F1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)CCNC)N -8F1 SMILES "OpenEye OEToolkits" 2.0.6 Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)CCNC)N +8F1 SMILES ACDLabs 12.01 "N#Cc1cc(CCNC)cc(c1)OCc2cc3c(cc2)c(cc(N)n3)C" +8F1 InChI InChI 1.03 "InChI=1S/C21H22N4O/c1-14-7-21(23)25-20-11-16(3-4-19(14)20)13-26-18-9-15(5-6-24-2)8-17(10-18)12-22/h3-4,7-11,24H,5-6,13H2,1-2H3,(H2,23,25)" +8F1 InChIKey InChI 1.03 QKCPYJJSYKWGHS-UHFFFAOYSA-N +8F1 SMILES_CANONICAL CACTVS 3.385 "CNCCc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N" +8F1 SMILES CACTVS 3.385 "CNCCc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N" +8F1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)CCNC)N" +8F1 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)CCNC)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8F1 acedrg 243 "dictionary generator" -8F1 acedrg_database 11 "data source" -8F1 rdkit 2017.03.2 "Chemoinformatics tool" -8F1 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8F1 acedrg 326 "dictionary generator" +8F1 acedrg_database 12 "data source" +8F1 rdkit 2023.03.3 "Chemoinformatics tool" +8F1 servalcat 0.4.120 'optimization tool' diff --git a/8/8F7.cif b/8/8F7.cif index 5ff4c3b4b..c00d49328 100644 --- a/8/8F7.cif +++ b/8/8F7.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,125 +7,179 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8F7 8F7 3-[2-(2-amino-4-methylquinolin-7-yl)ethyl]-5-[(methylamino)methyl]benzonitrile NON-POLYMER 47 25 . -# +8F7 8F7 "3-[2-(2-amino-4-methylquinolin-7-yl)ethyl]-5-[(methylamino)methyl]benzonitrile" NON-POLYMER 47 25 . + data_comp_8F7 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8F7 N28 N NSP 0 2.560 4.227 25.291 -8F7 C27 C CSP 0 3.454 3.642 25.720 -8F7 C23 C CR6 0 4.636 2.975 26.203 -8F7 C24 C CR16 0 4.656 2.413 27.475 -8F7 C25 C CR6 0 5.788 1.767 27.956 -8F7 C29 C CH2 0 5.806 1.157 29.336 -8F7 N30 N NT1 0 5.699 -0.294 29.318 -8F7 C31 C CH3 0 4.341 -0.798 29.105 -8F7 C22 C CR16 0 5.771 2.887 25.402 -8F7 C21 C CR6 0 6.920 2.249 25.850 -8F7 C26 C CR16 0 6.909 1.693 27.132 -8F7 C13 C CH2 0 8.148 2.156 24.975 -8F7 C12 C CH2 0 9.210 3.232 25.298 -8F7 C08 C CR6 0 10.441 3.137 24.429 -8F7 C09 C CR16 0 11.409 2.197 24.677 -8F7 C07 C CR16 0 10.610 4.025 23.339 -8F7 C06 C CR16 0 11.712 3.965 22.534 -8F7 C05 C CR66 0 12.732 3.002 22.765 -8F7 C04 C CR6 0 13.922 2.864 21.973 -8F7 C11 C CH3 0 14.193 3.762 20.793 -8F7 C03 C CR16 0 14.826 1.893 22.307 -8F7 C02 C CR6 0 14.583 1.036 23.422 -8F7 N02 N NH2 0 15.479 0.078 23.746 -8F7 N01 N NRD6 0 13.494 1.134 24.176 -8F7 C10 C CR66 0 12.562 2.104 23.868 -8F7 H1 H H 0 3.890 2.469 28.025 -8F7 H2 H H 0 5.065 1.528 29.863 -8F7 H3 H H 0 6.643 1.407 29.783 -8F7 H4 H H 0 5.986 -0.598 30.104 -8F7 H6 H H 0 4.342 -1.774 29.154 -8F7 H7 H H 0 4.020 -0.520 28.225 -8F7 H8 H H 0 3.745 -0.442 29.793 -8F7 H9 H H 0 5.766 3.266 24.538 -8F7 H10 H H 0 7.681 1.258 27.447 -8F7 H11 H H 0 7.880 2.249 24.033 -8F7 H12 H H 0 8.554 1.268 25.084 -8F7 H13 H H 0 9.476 3.140 26.240 -8F7 H14 H H 0 8.805 4.121 25.186 -8F7 H15 H H 0 11.304 1.612 25.391 -8F7 H16 H H 0 9.947 4.670 23.167 -8F7 H17 H H 0 11.793 4.571 21.817 -8F7 H18 H H 0 13.407 3.797 20.220 -8F7 H19 H H 0 14.946 3.422 20.279 -8F7 H20 H H 0 14.399 4.660 21.105 -8F7 H21 H H 0 15.611 1.796 21.793 -8F7 H22 H H 0 15.731 -0.020 24.581 -8F7 H23 H H 0 15.807 -0.443 23.122 +8F7 N28 N1 N NSP 0 3.808 -5.184 -2.153 +8F7 C27 C1 C CSP 0 3.691 -4.151 -1.678 +8F7 C23 C2 C CR6 0 3.544 -2.846 -1.077 +8F7 C24 C3 C CR16 0 4.635 -1.990 -1.007 +8F7 C25 C4 C CR6 0 4.502 -0.742 -0.431 +8F7 C29 C5 C CH2 0 5.684 0.200 -0.350 +8F7 N30 N2 N N31 0 5.684 1.187 -1.448 +8F7 C31 C6 C CH3 0 6.723 2.229 -1.418 +8F7 C22 C7 C CR16 0 2.311 -2.452 -0.574 +8F7 C21 C8 C CR6 0 2.151 -1.196 0.009 +8F7 C26 C9 C CR16 0 3.261 -0.358 0.067 +8F7 C13 C10 C CH2 0 0.813 -0.756 0.561 +8F7 C12 C11 C CH2 0 -0.096 -0.057 -0.474 +8F7 C08 C12 C CR6 0 -1.459 0.324 0.059 +8F7 C09 C13 C CR16 0 -2.518 -0.547 -0.006 +8F7 C07 C14 C CR16 0 -1.665 1.590 0.640 +8F7 C06 C15 C CR16 0 -2.880 1.966 1.131 +8F7 C05 C16 C CR66 0 -3.992 1.086 1.076 +8F7 C04 C17 C CR6 0 -5.307 1.386 1.565 +8F7 C11 C18 C CH3 0 -5.644 2.713 2.201 +8F7 C03 C19 C CR16 0 -6.277 0.447 1.441 +8F7 C02 C20 C CR6 0 -6.001 -0.806 0.850 +8F7 N02 N3 N NH2 0 -6.985 -1.730 0.740 +8F7 N01 N4 N N20 0 -4.799 -1.122 0.388 +8F7 C10 C21 C CR66 0 -3.788 -0.196 0.490 +8F7 H1 H1 H H 0 5.474 -2.259 -1.349 +8F7 H2 H2 H H 0 6.518 -0.321 -0.384 +8F7 H3 H3 H H 0 5.658 0.672 0.513 +8F7 H4 H4 H H 0 5.725 0.758 -2.211 +8F7 H6 H6 H H 0 6.622 2.809 -2.187 +8F7 H7 H7 H H 0 7.600 1.820 -1.446 +8F7 H8 H8 H H 0 6.636 2.757 -0.612 +8F7 H9 H9 H H 0 1.570 -3.036 -0.623 +8F7 H10 H10 H H 0 3.168 0.498 0.461 +8F7 H11 H11 H H 0 0.338 -1.540 0.919 +8F7 H12 H12 H H 0 0.960 -0.143 1.316 +8F7 H13 H13 H H 0 0.360 0.752 -0.798 +8F7 H14 H14 H H 0 -0.208 -0.654 -1.248 +8F7 H15 H15 H H 0 -2.390 -1.402 -0.394 +8F7 H16 H16 H H 0 -0.939 2.193 0.688 +8F7 H17 H17 H H 0 -2.971 2.822 1.510 +8F7 H18 H18 H H 0 -4.997 2.919 2.894 +8F7 H19 H19 H H 0 -6.529 2.687 2.599 +8F7 H20 H20 H H 0 -5.621 3.412 1.529 +8F7 H21 H21 H H 0 -7.142 0.638 1.760 +8F7 H22 H22 H H 0 -6.814 -2.508 0.373 +8F7 H23 H23 H H 0 -7.794 -1.561 1.033 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8F7 N28 N(CC[6a]) +8F7 C27 C(C[6a]C[6a]2)(N) +8F7 C23 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|C<4>} +8F7 C24 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +8F7 C25 C[6a](C[6a]C[6a]H)2(CHHN){1|C<2>,1|C<3>,1|C<4>} +8F7 C29 C(C[6a]C[6a]2)(NCH)(H)2 +8F7 N30 N(CC[6a]HH)(CH3)(H) +8F7 C31 C(NCH)(H)3 +8F7 C22 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +8F7 C21 C[6a](C[6a]C[6a]H)2(CCHH){1|C<2>,1|C<3>,1|C<4>} +8F7 C26 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +8F7 C13 C(C[6a]C[6a]2)(CC[6a]HH)(H)2 +8F7 C12 C(C[6a]C[6a]2)(CC[6a]HH)(H)2 +8F7 C08 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH){1|C<3>,1|H<1>,1|N<2>} +8F7 C09 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(H){1|H<1>,3|C<3>} +8F7 C07 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +8F7 C06 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|C<4>} +8F7 C05 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>} +8F7 C04 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CH3){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +8F7 C11 C(C[6a]C[6a,6a]C[6a])(H)3 +8F7 C03 C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]N)(H){2|C<3>} +8F7 C02 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(NHH){1|C<4>,2|C<3>} +8F7 N02 N(C[6a]C[6a]N[6a])(H)2 +8F7 N01 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N){2|H<1>,3|C<3>} +8F7 C10 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +8F7 H1 H(C[6a]C[6a]2) +8F7 H2 H(CC[6a]HN) +8F7 H3 H(CC[6a]HN) +8F7 H4 H(NCC) +8F7 H6 H(CHHN) +8F7 H7 H(CHHN) +8F7 H8 H(CHHN) +8F7 H9 H(C[6a]C[6a]2) +8F7 H10 H(C[6a]C[6a]2) +8F7 H11 H(CC[6a]CH) +8F7 H12 H(CC[6a]CH) +8F7 H13 H(CC[6a]CH) +8F7 H14 H(CC[6a]CH) +8F7 H15 H(C[6a]C[6a,6a]C[6a]) +8F7 H16 H(C[6a]C[6a]2) +8F7 H17 H(C[6a]C[6a,6a]C[6a]) +8F7 H18 H(CC[6a]HH) +8F7 H19 H(CC[6a]HH) +8F7 H20 H(CC[6a]HH) +8F7 H21 H(C[6a]C[6a]2) +8F7 H22 H(NC[6a]H) +8F7 H23 H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8F7 C04 C11 SINGLE n 1.502 0.0139 1.502 0.0139 -8F7 C04 C03 DOUBLE y 1.357 0.0169 1.357 0.0169 -8F7 C05 C04 SINGLE y 1.430 0.0100 1.430 0.0100 -8F7 C03 C02 SINGLE y 1.424 0.0118 1.424 0.0118 -8F7 C06 C05 DOUBLE y 1.417 0.0100 1.417 0.0100 -8F7 C07 C06 SINGLE y 1.363 0.0100 1.363 0.0100 -8F7 C05 C10 SINGLE y 1.424 0.0100 1.424 0.0100 -8F7 C02 N02 SINGLE n 1.351 0.0187 1.351 0.0187 -8F7 C02 N01 DOUBLE y 1.325 0.0100 1.325 0.0100 -8F7 C08 C07 DOUBLE y 1.412 0.0118 1.412 0.0118 -8F7 N01 C10 SINGLE y 1.375 0.0112 1.375 0.0112 -8F7 C09 C10 DOUBLE y 1.407 0.0100 1.407 0.0100 -8F7 C08 C09 SINGLE y 1.369 0.0100 1.369 0.0100 -8F7 C12 C08 SINGLE n 1.510 0.0100 1.510 0.0100 -8F7 C13 C12 SINGLE n 1.546 0.0200 1.546 0.0200 -8F7 C21 C13 SINGLE n 1.510 0.0100 1.510 0.0100 -8F7 C22 C21 SINGLE y 1.385 0.0100 1.385 0.0100 -8F7 C23 C22 DOUBLE y 1.388 0.0100 1.388 0.0100 -8F7 C21 C26 DOUBLE y 1.394 0.0100 1.394 0.0100 -8F7 N28 C27 TRIPLE n 1.149 0.0200 1.149 0.0200 -8F7 C27 C23 SINGLE n 1.441 0.0104 1.441 0.0104 -8F7 C23 C24 SINGLE y 1.388 0.0100 1.388 0.0100 -8F7 C25 C26 SINGLE y 1.389 0.0100 1.389 0.0100 -8F7 C24 C25 DOUBLE y 1.385 0.0100 1.385 0.0100 -8F7 C25 C29 SINGLE n 1.509 0.0100 1.509 0.0100 -8F7 N30 C31 SINGLE n 1.463 0.0141 1.463 0.0141 -8F7 C29 N30 SINGLE n 1.454 0.0100 1.454 0.0100 -8F7 C24 H1 SINGLE n 1.082 0.0130 0.944 0.0123 -8F7 C29 H2 SINGLE n 1.089 0.0100 0.981 0.0172 -8F7 C29 H3 SINGLE n 1.089 0.0100 0.981 0.0172 -8F7 N30 H4 SINGLE n 1.036 0.0160 0.890 0.0200 -8F7 C31 H6 SINGLE n 1.089 0.0100 0.977 0.0113 -8F7 C31 H7 SINGLE n 1.089 0.0100 0.977 0.0113 -8F7 C31 H8 SINGLE n 1.089 0.0100 0.977 0.0113 -8F7 C22 H9 SINGLE n 1.082 0.0130 0.944 0.0123 -8F7 C26 H10 SINGLE n 1.082 0.0130 0.941 0.0156 -8F7 C13 H11 SINGLE n 1.089 0.0100 0.983 0.0181 -8F7 C13 H12 SINGLE n 1.089 0.0100 0.983 0.0181 -8F7 C12 H13 SINGLE n 1.089 0.0100 0.983 0.0181 -8F7 C12 H14 SINGLE n 1.089 0.0100 0.983 0.0181 -8F7 C09 H15 SINGLE n 1.082 0.0130 0.930 0.0100 -8F7 C07 H16 SINGLE n 1.082 0.0130 0.941 0.0105 -8F7 C06 H17 SINGLE n 1.082 0.0130 0.943 0.0175 -8F7 C11 H18 SINGLE n 1.089 0.0100 0.973 0.0200 -8F7 C11 H19 SINGLE n 1.089 0.0100 0.973 0.0200 -8F7 C11 H20 SINGLE n 1.089 0.0100 0.973 0.0200 -8F7 C03 H21 SINGLE n 1.082 0.0130 0.943 0.0168 -8F7 N02 H22 SINGLE n 1.016 0.0100 0.877 0.0200 -8F7 N02 H23 SINGLE n 1.016 0.0100 0.877 0.0200 +8F7 C04 C11 SINGLE n 1.501 0.0141 1.501 0.0141 +8F7 C04 C03 DOUBLE y 1.351 0.0126 1.351 0.0126 +8F7 C05 C04 SINGLE y 1.429 0.0100 1.429 0.0100 +8F7 C03 C02 SINGLE y 1.410 0.0179 1.410 0.0179 +8F7 C06 C05 DOUBLE y 1.415 0.0100 1.415 0.0100 +8F7 C07 C06 SINGLE y 1.363 0.0117 1.363 0.0117 +8F7 C05 C10 SINGLE y 1.423 0.0100 1.423 0.0100 +8F7 C02 N02 SINGLE n 1.351 0.0115 1.351 0.0115 +8F7 C02 N01 DOUBLE y 1.326 0.0100 1.326 0.0100 +8F7 C08 C07 DOUBLE y 1.409 0.0200 1.409 0.0200 +8F7 N01 C10 SINGLE y 1.376 0.0100 1.376 0.0100 +8F7 C09 C10 DOUBLE y 1.408 0.0100 1.408 0.0100 +8F7 C08 C09 SINGLE y 1.372 0.0100 1.372 0.0100 +8F7 C12 C08 SINGLE n 1.510 0.0100 1.510 0.0100 +8F7 C13 C12 SINGLE n 1.541 0.0200 1.541 0.0200 +8F7 C21 C13 SINGLE n 1.510 0.0100 1.510 0.0100 +8F7 C22 C21 SINGLE y 1.394 0.0140 1.394 0.0140 +8F7 C23 C22 DOUBLE y 1.389 0.0100 1.389 0.0100 +8F7 C21 C26 DOUBLE y 1.390 0.0114 1.390 0.0114 +8F7 N28 C27 TRIPLE n 1.143 0.0104 1.143 0.0104 +8F7 C27 C23 SINGLE n 1.444 0.0100 1.444 0.0100 +8F7 C23 C24 SINGLE y 1.389 0.0100 1.389 0.0100 +8F7 C25 C26 SINGLE y 1.390 0.0100 1.390 0.0100 +8F7 C24 C25 DOUBLE y 1.379 0.0109 1.379 0.0109 +8F7 C25 C29 SINGLE n 1.511 0.0100 1.511 0.0100 +8F7 N30 C31 SINGLE n 1.464 0.0154 1.464 0.0154 +8F7 C29 N30 SINGLE n 1.468 0.0154 1.468 0.0154 +8F7 C24 H1 SINGLE n 1.085 0.0150 0.945 0.0132 +8F7 C29 H2 SINGLE n 1.092 0.0100 0.983 0.0132 +8F7 C29 H3 SINGLE n 1.092 0.0100 0.983 0.0132 +8F7 N30 H4 SINGLE n 1.018 0.0520 0.874 0.0200 +8F7 C31 H6 SINGLE n 1.092 0.0100 0.968 0.0100 +8F7 C31 H7 SINGLE n 1.092 0.0100 0.968 0.0100 +8F7 C31 H8 SINGLE n 1.092 0.0100 0.968 0.0100 +8F7 C22 H9 SINGLE n 1.085 0.0150 0.945 0.0132 +8F7 C26 H10 SINGLE n 1.085 0.0150 0.947 0.0147 +8F7 C13 H11 SINGLE n 1.092 0.0100 0.983 0.0164 +8F7 C13 H12 SINGLE n 1.092 0.0100 0.983 0.0164 +8F7 C12 H13 SINGLE n 1.092 0.0100 0.983 0.0164 +8F7 C12 H14 SINGLE n 1.092 0.0100 0.983 0.0164 +8F7 C09 H15 SINGLE n 1.085 0.0150 0.948 0.0100 +8F7 C07 H16 SINGLE n 1.085 0.0150 0.945 0.0100 +8F7 C06 H17 SINGLE n 1.085 0.0150 0.943 0.0187 +8F7 C11 H18 SINGLE n 1.092 0.0100 0.970 0.0185 +8F7 C11 H19 SINGLE n 1.092 0.0100 0.970 0.0185 +8F7 C11 H20 SINGLE n 1.092 0.0100 0.970 0.0185 +8F7 C03 H21 SINGLE n 1.085 0.0150 0.942 0.0153 +8F7 N02 H22 SINGLE n 1.013 0.0120 0.875 0.0200 +8F7 N02 H23 SINGLE n 1.013 0.0120 0.875 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -134,89 +187,90 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8F7 N28 C27 C23 177.968 1.50 -8F7 C22 C23 C27 120.331 1.50 -8F7 C22 C23 C24 119.338 1.50 -8F7 C27 C23 C24 120.331 1.50 -8F7 C23 C24 C25 121.170 1.50 -8F7 C23 C24 H1 119.752 1.50 -8F7 C25 C24 H1 119.078 1.50 -8F7 C26 C25 C24 118.521 1.50 -8F7 C26 C25 C29 120.740 1.50 -8F7 C24 C25 C29 120.740 1.50 -8F7 C25 C29 N30 112.898 1.76 -8F7 C25 C29 H2 109.073 1.50 -8F7 C25 C29 H3 109.073 1.50 -8F7 N30 C29 H2 108.941 1.50 -8F7 N30 C29 H3 108.941 1.50 -8F7 H2 C29 H3 107.860 1.50 -8F7 C31 N30 C29 112.615 2.70 -8F7 C31 N30 H4 108.144 3.00 -8F7 C29 N30 H4 107.918 3.00 -8F7 N30 C31 H6 109.627 1.50 -8F7 N30 C31 H7 109.627 1.50 -8F7 N30 C31 H8 109.627 1.50 -8F7 H6 C31 H7 109.279 1.79 -8F7 H6 C31 H8 109.279 1.79 -8F7 H7 C31 H8 109.279 1.79 -8F7 C21 C22 C23 121.170 1.50 -8F7 C21 C22 H9 118.994 1.50 -8F7 C23 C22 H9 119.836 1.50 -8F7 C13 C21 C22 121.011 1.50 -8F7 C13 C21 C26 121.011 1.50 -8F7 C22 C21 C26 117.977 1.50 -8F7 C21 C26 C25 121.824 1.50 -8F7 C21 C26 H10 119.004 1.50 -8F7 C25 C26 H10 119.172 1.50 -8F7 C12 C13 C21 113.191 1.54 -8F7 C12 C13 H11 108.746 1.50 -8F7 C12 C13 H12 108.746 1.50 -8F7 C21 C13 H11 109.088 1.58 -8F7 C21 C13 H12 109.088 1.58 -8F7 H11 C13 H12 107.732 2.63 -8F7 C08 C12 C13 113.312 1.99 -8F7 C08 C12 H13 108.906 1.50 -8F7 C08 C12 H14 108.906 1.50 -8F7 C13 C12 H13 108.746 1.50 -8F7 C13 C12 H14 108.746 1.50 -8F7 H13 C12 H14 107.732 2.63 -8F7 C07 C08 C09 119.008 1.50 -8F7 C07 C08 C12 119.956 1.50 -8F7 C09 C08 C12 121.036 1.50 -8F7 C10 C09 C08 120.891 1.50 -8F7 C10 C09 H15 119.620 1.50 -8F7 C08 C09 H15 119.489 1.50 -8F7 C06 C07 C08 121.620 1.50 -8F7 C06 C07 H16 119.414 1.50 -8F7 C08 C07 H16 118.966 1.50 -8F7 C05 C06 C07 120.892 1.50 -8F7 C05 C06 H17 119.519 1.50 -8F7 C07 C06 H17 119.589 1.50 -8F7 C04 C05 C06 123.996 1.50 -8F7 C04 C05 C10 118.010 1.50 -8F7 C06 C05 C10 117.994 1.50 -8F7 C11 C04 C03 119.904 2.09 -8F7 C11 C04 C05 121.032 1.50 -8F7 C03 C04 C05 119.064 1.50 -8F7 C04 C11 H18 109.769 1.50 -8F7 C04 C11 H19 109.769 1.50 -8F7 C04 C11 H20 109.769 1.50 -8F7 H18 C11 H19 109.180 1.50 -8F7 H18 C11 H20 109.180 1.50 -8F7 H19 C11 H20 109.180 1.50 -8F7 C04 C03 C02 120.451 1.50 -8F7 C04 C03 H21 119.079 1.50 -8F7 C02 C03 H21 120.470 1.50 -8F7 C03 C02 N02 119.976 1.50 -8F7 C03 C02 N01 122.635 1.50 -8F7 N02 C02 N01 117.389 1.50 -8F7 C02 N02 H22 119.897 1.50 -8F7 C02 N02 H23 119.897 1.50 -8F7 H22 N02 H23 120.205 1.85 -8F7 C02 N01 C10 117.907 1.50 -8F7 C05 C10 N01 121.933 1.50 -8F7 C05 C10 C09 119.595 1.50 -8F7 N01 C10 C09 118.472 1.50 +8F7 N28 C27 C23 180.000 3.00 +8F7 C22 C23 C27 119.707 1.50 +8F7 C22 C23 C24 120.585 1.50 +8F7 C27 C23 C24 119.707 1.50 +8F7 C23 C24 C25 120.133 1.50 +8F7 C23 C24 H1 120.306 1.50 +8F7 C25 C24 H1 119.560 1.50 +8F7 C26 C25 C24 118.817 1.50 +8F7 C26 C25 C29 120.591 1.50 +8F7 C24 C25 C29 120.591 1.50 +8F7 C25 C29 N30 112.759 3.00 +8F7 C25 C29 H2 109.042 1.50 +8F7 C25 C29 H3 109.042 1.50 +8F7 N30 C29 H2 108.946 1.61 +8F7 N30 C29 H3 108.946 1.61 +8F7 H2 C29 H3 107.905 1.50 +8F7 C31 N30 C29 112.451 3.00 +8F7 C31 N30 H4 110.260 3.00 +8F7 C29 N30 H4 109.459 3.00 +8F7 N30 C31 H6 109.595 1.50 +8F7 N30 C31 H7 109.595 1.50 +8F7 N30 C31 H8 109.595 1.50 +8F7 H6 C31 H7 109.325 3.00 +8F7 H6 C31 H8 109.325 3.00 +8F7 H7 C31 H8 109.325 3.00 +8F7 C21 C22 C23 120.845 1.50 +8F7 C21 C22 H9 119.095 1.50 +8F7 C23 C22 H9 120.061 1.50 +8F7 C13 C21 C22 120.973 1.50 +8F7 C13 C21 C26 120.973 1.50 +8F7 C22 C21 C26 118.055 1.50 +8F7 C21 C26 C25 121.565 1.54 +8F7 C21 C26 H10 119.107 1.50 +8F7 C25 C26 H10 119.328 1.50 +8F7 C12 C13 C21 113.267 3.00 +8F7 C12 C13 H11 108.736 1.50 +8F7 C12 C13 H12 108.736 1.50 +8F7 C21 C13 H11 109.063 1.50 +8F7 C21 C13 H12 109.063 1.50 +8F7 H11 C13 H12 107.624 3.00 +8F7 C08 C12 C13 113.597 3.00 +8F7 C08 C12 H13 108.878 1.50 +8F7 C08 C12 H14 108.878 1.50 +8F7 C13 C12 H13 108.736 1.50 +8F7 C13 C12 H14 108.736 1.50 +8F7 H13 C12 H14 107.624 3.00 +8F7 C07 C08 C09 118.928 1.50 +8F7 C07 C08 C12 119.990 2.28 +8F7 C09 C08 C12 121.081 1.74 +8F7 C10 C09 C08 121.132 1.50 +8F7 C10 C09 H15 119.513 1.50 +8F7 C08 C09 H15 119.355 1.50 +8F7 C06 C07 C08 121.536 1.50 +8F7 C06 C07 H16 119.515 1.50 +8F7 C08 C07 H16 118.950 1.50 +8F7 C05 C06 C07 120.781 1.50 +8F7 C05 C06 H17 119.627 1.50 +8F7 C07 C06 H17 119.592 1.50 +8F7 C04 C05 C06 123.813 1.50 +8F7 C04 C05 C10 118.080 1.50 +8F7 C06 C05 C10 118.107 1.50 +8F7 C11 C04 C03 119.948 3.00 +8F7 C11 C04 C05 120.956 1.50 +8F7 C03 C04 C05 119.096 1.50 +8F7 C04 C11 H18 109.753 1.50 +8F7 C04 C11 H19 109.753 1.50 +8F7 C04 C11 H20 109.753 1.50 +8F7 H18 C11 H19 109.207 2.17 +8F7 H18 C11 H20 109.207 2.17 +8F7 H19 C11 H20 109.207 2.17 +8F7 C04 C03 C02 120.398 1.50 +8F7 C04 C03 H21 119.121 1.50 +8F7 C02 C03 H21 120.480 1.50 +8F7 C03 C02 N02 119.647 1.50 +8F7 C03 C02 N01 122.405 1.50 +8F7 N02 C02 N01 117.948 1.50 +8F7 C02 N02 H22 119.708 3.00 +8F7 C02 N02 H23 119.708 3.00 +8F7 H22 N02 H23 120.585 3.00 +8F7 C02 N01 C10 118.090 2.05 +8F7 C05 C10 N01 121.932 1.50 +8F7 C05 C10 C09 119.516 1.50 +8F7 N01 C10 C09 118.552 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -227,32 +281,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8F7 sp3_sp3_1 C08 C12 C13 C21 180.000 10.0 3 -8F7 sp2_sp3_8 C07 C08 C12 C13 -90.000 10.0 6 -8F7 const_59 C12 C08 C09 C10 180.000 10.0 2 -8F7 const_18 C06 C07 C08 C12 180.000 10.0 2 -8F7 const_33 C08 C09 C10 C05 0.000 10.0 2 -8F7 const_21 C05 C06 C07 C08 0.000 10.0 2 -8F7 const_27 C04 C05 C06 C07 180.000 10.0 2 -8F7 const_sp2_sp2_4 C11 C04 C05 C06 0.000 5.0 2 -8F7 const_29 C04 C05 C10 N01 0.000 10.0 2 -8F7 sp2_sp3_1 C03 C04 C11 H18 150.000 10.0 6 -8F7 const_sp2_sp2_6 C02 C03 C04 C11 180.000 5.0 2 -8F7 other_tor_1 N28 C27 C23 C22 90.000 10.0 1 -8F7 const_11 N02 C02 C03 C04 180.000 10.0 2 -8F7 sp2_sp2_1 C03 C02 N02 H22 180.000 5.0 2 -8F7 const_14 N02 C02 N01 C10 180.000 10.0 2 -8F7 const_15 C05 C10 N01 C02 0.000 10.0 2 -8F7 const_63 C27 C23 C24 C25 180.000 10.0 2 -8F7 const_38 C21 C22 C23 C27 180.000 10.0 2 -8F7 const_54 C23 C24 C25 C29 180.000 10.0 2 -8F7 const_51 C29 C25 C26 C21 180.000 10.0 2 -8F7 sp2_sp3_20 C26 C25 C29 N30 -90.000 10.0 6 -8F7 sp3_sp3_17 C25 C29 N30 C31 -60.000 10.0 3 -8F7 sp3_sp3_10 H6 C31 N30 C29 180.000 10.0 3 -8F7 const_43 C13 C21 C22 C23 180.000 10.0 2 -8F7 const_47 C13 C21 C26 C25 180.000 10.0 2 -8F7 sp2_sp3_14 C22 C21 C13 C12 -90.000 10.0 6 +8F7 sp3_sp3_1 C08 C12 C13 C21 180.000 10.0 3 +8F7 sp2_sp3_1 C07 C08 C12 C13 -90.000 20.0 6 +8F7 const_0 C12 C08 C09 C10 180.000 0.0 1 +8F7 const_1 C06 C07 C08 C12 180.000 0.0 1 +8F7 const_2 C08 C09 C10 C05 0.000 0.0 1 +8F7 const_3 C05 C06 C07 C08 0.000 0.0 1 +8F7 const_4 C04 C05 C06 C07 180.000 0.0 1 +8F7 const_5 C11 C04 C05 C06 0.000 0.0 1 +8F7 const_6 C04 C05 C10 N01 0.000 0.0 1 +8F7 sp2_sp3_2 C03 C04 C11 H18 150.000 20.0 6 +8F7 const_7 C02 C03 C04 C11 180.000 0.0 1 +8F7 const_8 N02 C02 C03 C04 180.000 0.0 1 +8F7 sp2_sp2_1 C03 C02 N02 H22 180.000 5.0 2 +8F7 const_9 N02 C02 N01 C10 180.000 0.0 1 +8F7 const_10 C05 C10 N01 C02 0.000 0.0 1 +8F7 const_11 C27 C23 C24 C25 180.000 0.0 1 +8F7 const_12 C21 C22 C23 C27 180.000 0.0 1 +8F7 const_13 C23 C24 C25 C29 180.000 0.0 1 +8F7 const_14 C29 C25 C26 C21 180.000 0.0 1 +8F7 sp2_sp3_3 C26 C25 C29 N30 -90.000 20.0 6 +8F7 sp3_sp3_2 C25 C29 N30 C31 -60.000 10.0 3 +8F7 sp3_sp3_3 H6 C31 N30 C29 180.000 10.0 3 +8F7 const_15 C13 C21 C22 C23 180.000 0.0 1 +8F7 const_16 C13 C21 C26 C25 180.000 0.0 1 +8F7 sp2_sp3_4 C22 C21 C13 C12 -90.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -261,64 +315,97 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8F7 chir_1 N30 C29 C31 H4 both +8F7 chir_1 N30 C29 C31 H4 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8F7 plan-1 C02 0.020 -8F7 plan-1 C03 0.020 -8F7 plan-1 C04 0.020 -8F7 plan-1 C05 0.020 -8F7 plan-1 C06 0.020 -8F7 plan-1 C07 0.020 -8F7 plan-1 C08 0.020 -8F7 plan-1 C09 0.020 -8F7 plan-1 C10 0.020 -8F7 plan-1 C11 0.020 -8F7 plan-1 C12 0.020 -8F7 plan-1 H15 0.020 -8F7 plan-1 H16 0.020 -8F7 plan-1 H17 0.020 -8F7 plan-1 H21 0.020 -8F7 plan-1 N01 0.020 -8F7 plan-1 N02 0.020 -8F7 plan-2 C13 0.020 -8F7 plan-2 C21 0.020 -8F7 plan-2 C22 0.020 -8F7 plan-2 C23 0.020 -8F7 plan-2 C24 0.020 -8F7 plan-2 C25 0.020 -8F7 plan-2 C26 0.020 -8F7 plan-2 C27 0.020 -8F7 plan-2 C29 0.020 -8F7 plan-2 H1 0.020 -8F7 plan-2 H10 0.020 -8F7 plan-2 H9 0.020 -8F7 plan-3 C02 0.020 -8F7 plan-3 H22 0.020 -8F7 plan-3 H23 0.020 -8F7 plan-3 N02 0.020 +8F7 plan-1 C13 0.020 +8F7 plan-1 C21 0.020 +8F7 plan-1 C22 0.020 +8F7 plan-1 C23 0.020 +8F7 plan-1 C24 0.020 +8F7 plan-1 C25 0.020 +8F7 plan-1 C26 0.020 +8F7 plan-1 C27 0.020 +8F7 plan-1 C29 0.020 +8F7 plan-1 H1 0.020 +8F7 plan-1 H10 0.020 +8F7 plan-1 H9 0.020 +8F7 plan-2 C04 0.020 +8F7 plan-2 C05 0.020 +8F7 plan-2 C06 0.020 +8F7 plan-2 C07 0.020 +8F7 plan-2 C08 0.020 +8F7 plan-2 C09 0.020 +8F7 plan-2 C10 0.020 +8F7 plan-2 C12 0.020 +8F7 plan-2 H15 0.020 +8F7 plan-2 H16 0.020 +8F7 plan-2 H17 0.020 +8F7 plan-2 N01 0.020 +8F7 plan-3 C02 0.020 +8F7 plan-3 C03 0.020 +8F7 plan-3 C04 0.020 +8F7 plan-3 C05 0.020 +8F7 plan-3 C06 0.020 +8F7 plan-3 C09 0.020 +8F7 plan-3 C10 0.020 +8F7 plan-3 C11 0.020 +8F7 plan-3 H21 0.020 +8F7 plan-3 N01 0.020 +8F7 plan-3 N02 0.020 +8F7 plan-4 C02 0.020 +8F7 plan-4 H22 0.020 +8F7 plan-4 H23 0.020 +8F7 plan-4 N02 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8F7 ring-1 C23 YES +8F7 ring-1 C24 YES +8F7 ring-1 C25 YES +8F7 ring-1 C22 YES +8F7 ring-1 C21 YES +8F7 ring-1 C26 YES +8F7 ring-2 C08 YES +8F7 ring-2 C09 YES +8F7 ring-2 C07 YES +8F7 ring-2 C06 YES +8F7 ring-2 C05 YES +8F7 ring-2 C10 YES +8F7 ring-3 C05 YES +8F7 ring-3 C04 YES +8F7 ring-3 C03 YES +8F7 ring-3 C02 YES +8F7 ring-3 N01 YES +8F7 ring-3 C10 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8F7 SMILES ACDLabs 12.01 N#Cc1cc(CNC)cc(c1)CCc2cc3c(cc2)c(cc(N)n3)C -8F7 InChI InChI 1.03 InChI=1S/C21H22N4/c1-14-7-21(23)25-20-11-15(5-6-19(14)20)3-4-16-8-17(12-22)10-18(9-16)13-24-2/h5-11,24H,3-4,13H2,1-2H3,(H2,23,25) -8F7 InChIKey InChI 1.03 RWCOIXDPXHFMEG-UHFFFAOYSA-N -8F7 SMILES_CANONICAL CACTVS 3.385 CNCc1cc(CCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N -8F7 SMILES CACTVS 3.385 CNCc1cc(CCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N -8F7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1cc(nc2c1ccc(c2)CCc3cc(cc(c3)C#N)CNC)N -8F7 SMILES "OpenEye OEToolkits" 2.0.6 Cc1cc(nc2c1ccc(c2)CCc3cc(cc(c3)C#N)CNC)N +8F7 SMILES ACDLabs 12.01 "N#Cc1cc(CNC)cc(c1)CCc2cc3c(cc2)c(cc(N)n3)C" +8F7 InChI InChI 1.03 "InChI=1S/C21H22N4/c1-14-7-21(23)25-20-11-15(5-6-19(14)20)3-4-16-8-17(12-22)10-18(9-16)13-24-2/h5-11,24H,3-4,13H2,1-2H3,(H2,23,25)" +8F7 InChIKey InChI 1.03 RWCOIXDPXHFMEG-UHFFFAOYSA-N +8F7 SMILES_CANONICAL CACTVS 3.385 "CNCc1cc(CCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N" +8F7 SMILES CACTVS 3.385 "CNCc1cc(CCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N" +8F7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc2c1ccc(c2)CCc3cc(cc(c3)C#N)CNC)N" +8F7 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc2c1ccc(c2)CCc3cc(cc(c3)C#N)CNC)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8F7 acedrg 243 "dictionary generator" -8F7 acedrg_database 11 "data source" -8F7 rdkit 2017.03.2 "Chemoinformatics tool" -8F7 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8F7 acedrg 326 "dictionary generator" +8F7 acedrg_database 12 "data source" +8F7 rdkit 2023.03.3 "Chemoinformatics tool" +8F7 servalcat 0.4.120 'optimization tool' diff --git a/8/8FD.cif b/8/8FD.cif index f10005861..2dd244871 100644 --- a/8/8FD.cif +++ b/8/8FD.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,133 +7,191 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8FD 8FD 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2S)-2-(methylamino)propyl]benzonitrile NON-POLYMER 51 27 . -# +8FD 8FD "3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2S)-2-(methylamino)propyl]benzonitrile" NON-POLYMER 51 27 . + data_comp_8FD -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8FD N28 N NSP 0 3.434 4.786 22.109 -8FD C27 C CSP 0 4.170 4.632 22.981 -8FD C23 C CR6 0 5.052 4.430 24.102 -8FD C24 C CR16 0 4.541 4.290 25.388 -8FD C25 C CR6 0 5.377 4.094 26.479 -8FD C31 C CH2 0 4.818 3.939 27.876 -8FD C32 C CH1 0 4.518 2.481 28.262 -8FD C33 C CH3 0 3.362 1.917 27.435 -8FD N34 N NT1 0 4.234 2.357 29.710 -8FD C35 C CH3 0 4.547 1.036 30.278 -8FD C22 C CR16 0 6.433 4.374 23.905 -8FD C21 C CR6 0 7.279 4.177 24.986 -8FD C26 C CR16 0 6.752 4.042 26.267 -8FD O13 O O2 0 8.632 4.132 24.755 -8FD C12 C CH2 0 9.392 3.039 25.299 -8FD C08 C CR6 0 10.672 2.848 24.532 -8FD C09 C CR16 0 11.128 1.593 24.216 -8FD C07 C CR16 0 11.434 3.975 24.137 -8FD C06 C CR16 0 12.603 3.833 23.444 -8FD C05 C CR66 0 13.099 2.545 23.098 -8FD C04 C CR6 0 14.314 2.305 22.372 -8FD C11 C CH3 0 15.192 3.436 21.905 -8FD C03 C CR16 0 14.676 1.012 22.107 -8FD C02 C CR6 0 13.853 -0.070 22.544 -8FD N02 N NH2 0 14.216 -1.345 22.278 -8FD N01 N NRD6 0 12.723 0.116 23.217 -8FD C10 C CR66 0 12.330 1.408 23.502 -8FD H1 H H 0 3.608 4.326 25.528 -8FD H2 H H 0 3.991 4.463 27.946 -8FD H3 H H 0 5.463 4.313 28.513 -8FD H4 H H 0 5.317 1.947 28.048 -8FD H5 H H 0 3.026 1.104 27.850 -8FD H6 H H 0 3.674 1.714 26.536 -8FD H7 H H 0 2.645 2.573 27.386 -8FD H8 H H 0 4.726 2.956 30.165 -8FD H10 H H 0 4.358 1.033 31.237 -8FD H11 H H 0 5.491 0.827 30.141 -8FD H12 H H 0 4.004 0.348 29.847 -8FD H13 H H 0 6.794 4.468 23.042 -8FD H14 H H 0 7.330 3.909 27.003 -8FD H15 H H 0 8.862 2.218 25.260 -8FD H16 H H 0 9.599 3.223 26.237 -8FD H17 H H 0 10.633 0.849 24.476 -8FD H18 H H 0 11.131 4.839 24.352 -8FD H19 H H 0 13.085 4.602 23.192 -8FD H20 H H 0 14.652 4.102 21.445 -8FD H21 H H 0 15.872 3.103 21.294 -8FD H22 H H 0 15.627 3.852 22.670 -8FD H23 H H 0 15.473 0.843 21.631 -8FD H24 H H 0 14.250 -1.934 22.927 -8FD H25 H H 0 14.416 -1.580 21.458 +8FD N28 N1 N NSP 0 -3.156 -1.818 5.436 +8FD C27 C1 C CSP 0 -2.993 -1.279 4.441 +8FD C23 C2 C CR6 0 -2.788 -0.600 3.187 +8FD C24 C3 C CR16 0 -3.874 -0.135 2.458 +8FD C25 C4 C CR6 0 -3.697 0.521 1.250 +8FD C31 C5 C CH2 0 -4.878 1.031 0.449 +8FD C32 C6 C CH1 0 -5.252 0.155 -0.766 +8FD C33 C7 C CH3 0 -6.318 0.816 -1.654 +8FD N34 N2 N N31 0 -5.639 -1.186 -0.266 +8FD C35 C8 C CH3 0 -4.872 -2.324 -0.809 +8FD C22 C9 C CR16 0 -1.495 -0.409 2.707 +8FD C21 C10 C CR6 0 -1.304 0.242 1.499 +8FD C26 C11 C CR16 0 -2.402 0.708 0.783 +8FD O13 O1 O O 0 0.033 0.344 1.175 +8FD C12 C12 C CH2 0 0.461 0.948 -0.065 +8FD C08 C13 C CR6 0 1.955 0.820 -0.154 +8FD C09 C14 C CR16 0 2.551 -0.225 -0.800 +8FD C07 C15 C CR16 0 2.767 1.810 0.431 +8FD C06 C16 C CR16 0 4.128 1.741 0.370 +8FD C05 C17 C CR66 0 4.776 0.667 -0.292 +8FD C04 C18 C CR6 0 6.197 0.506 -0.411 +8FD C11 C19 C CH3 0 7.169 1.499 0.179 +8FD C03 C20 C CR16 0 6.675 -0.576 -1.071 +8FD C02 C21 C CR6 0 5.797 -1.527 -1.637 +8FD N02 N3 N NH2 0 6.298 -2.600 -2.295 +8FD N01 N4 N N20 0 4.479 -1.415 -1.550 +8FD C10 C22 C CR66 0 3.952 -0.332 -0.885 +8FD H1 H1 H H 0 -4.751 -0.264 2.785 +8FD H2 H2 H H 0 -4.673 1.935 0.136 +8FD H3 H3 H H 0 -5.656 1.098 1.038 +8FD H4 H4 H H 0 -4.445 0.073 -1.326 +8FD H5 H5 H H 0 -6.522 0.232 -2.404 +8FD H6 H6 H H 0 -5.985 1.665 -1.991 +8FD H7 H7 H H 0 -7.128 0.969 -1.137 +8FD H8 H8 H H 0 -6.493 -1.358 -0.390 +8FD H10 H10 H H 0 -5.196 -3.152 -0.425 +8FD H11 H11 H H 0 -3.933 -2.232 -0.591 +8FD H12 H12 H H 0 -4.975 -2.371 -1.771 +8FD H13 H13 H H 0 -0.751 -0.723 3.196 +8FD H14 H14 H H 0 -2.278 1.152 -0.042 +8FD H15 H15 H H 0 0.035 0.492 -0.822 +8FD H16 H16 H H 0 0.196 1.892 -0.083 +8FD H17 H17 H H 0 2.009 -0.893 -1.198 +8FD H18 H18 H H 0 2.361 2.537 0.877 +8FD H19 H19 H H 0 4.634 2.423 0.775 +8FD H20 H20 H H 0 6.930 2.398 -0.097 +8FD H21 H21 H H 0 8.074 1.312 -0.122 +8FD H22 H22 H H 0 7.141 1.448 1.147 +8FD H23 H23 H H 0 7.607 -0.687 -1.153 +8FD H24 H24 H H 0 5.754 -3.190 -2.646 +8FD H25 H25 H H 0 7.165 -2.712 -2.375 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8FD N28 N(CC[6a]) +8FD C27 C(C[6a]C[6a]2)(N) +8FD C23 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|O<2>} +8FD C24 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +8FD C25 C[6a](C[6a]C[6a]H)2(CCHH){1|C<2>,1|C<3>,1|O<2>} +8FD C31 C(C[6a]C[6a]2)(CCHN)(H)2 +8FD C32 C(CC[6a]HH)(CH3)(NCH)(H) +8FD C33 C(CCHN)(H)3 +8FD N34 N(CCCH)(CH3)(H) +8FD C35 C(NCH)(H)3 +8FD C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +8FD C21 C[6a](C[6a]C[6a]H)2(OC){1|C<2>,1|C<3>,1|C<4>} +8FD C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +8FD O13 O(C[6a]C[6a]2)(CC[6a]HH) +8FD C12 C(C[6a]C[6a]2)(OC[6a])(H)2 +8FD C08 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CHHO){1|C<3>,1|H<1>,1|N<2>} +8FD C09 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(H){1|H<1>,3|C<3>} +8FD C07 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +8FD C06 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|C<4>} +8FD C05 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>} +8FD C04 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CH3){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +8FD C11 C(C[6a]C[6a,6a]C[6a])(H)3 +8FD C03 C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]N)(H){2|C<3>} +8FD C02 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(NHH){1|C<4>,2|C<3>} +8FD N02 N(C[6a]C[6a]N[6a])(H)2 +8FD N01 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N){2|H<1>,3|C<3>} +8FD C10 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +8FD H1 H(C[6a]C[6a]2) +8FD H2 H(CC[6a]CH) +8FD H3 H(CC[6a]CH) +8FD H4 H(CCCN) +8FD H5 H(CCHH) +8FD H6 H(CCHH) +8FD H7 H(CCHH) +8FD H8 H(NCC) +8FD H10 H(CHHN) +8FD H11 H(CHHN) +8FD H12 H(CHHN) +8FD H13 H(C[6a]C[6a]2) +8FD H14 H(C[6a]C[6a]2) +8FD H15 H(CC[6a]HO) +8FD H16 H(CC[6a]HO) +8FD H17 H(C[6a]C[6a,6a]C[6a]) +8FD H18 H(C[6a]C[6a]2) +8FD H19 H(C[6a]C[6a,6a]C[6a]) +8FD H20 H(CC[6a]HH) +8FD H21 H(CC[6a]HH) +8FD H22 H(CC[6a]HH) +8FD H23 H(C[6a]C[6a]2) +8FD H24 H(NC[6a]H) +8FD H25 H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8FD C04 C11 SINGLE n 1.502 0.0139 1.502 0.0139 -8FD C04 C03 DOUBLE y 1.357 0.0169 1.357 0.0169 -8FD C05 C04 SINGLE y 1.430 0.0100 1.430 0.0100 -8FD C03 C02 SINGLE y 1.424 0.0118 1.424 0.0118 -8FD C06 C05 DOUBLE y 1.417 0.0100 1.417 0.0100 -8FD C07 C06 SINGLE y 1.363 0.0100 1.363 0.0100 -8FD C05 C10 SINGLE y 1.424 0.0100 1.424 0.0100 -8FD N28 C27 TRIPLE n 1.149 0.0200 1.149 0.0200 -8FD C08 C07 DOUBLE y 1.412 0.0100 1.412 0.0100 -8FD C02 N02 SINGLE n 1.351 0.0187 1.351 0.0187 -8FD C02 N01 DOUBLE y 1.325 0.0100 1.325 0.0100 -8FD C27 C23 SINGLE n 1.441 0.0104 1.441 0.0104 -8FD N01 C10 SINGLE y 1.375 0.0112 1.375 0.0112 -8FD C09 C10 DOUBLE y 1.407 0.0100 1.407 0.0100 -8FD C23 C22 DOUBLE y 1.393 0.0100 1.393 0.0100 -8FD C22 C21 SINGLE y 1.384 0.0100 1.384 0.0100 -8FD C08 C09 SINGLE y 1.369 0.0100 1.369 0.0100 -8FD C12 C08 SINGLE n 1.502 0.0100 1.502 0.0100 -8FD C21 O13 SINGLE n 1.371 0.0100 1.371 0.0100 -8FD O13 C12 SINGLE n 1.432 0.0146 1.432 0.0146 -8FD C23 C24 SINGLE y 1.388 0.0100 1.388 0.0100 -8FD C21 C26 DOUBLE y 1.386 0.0100 1.386 0.0100 -8FD C24 C25 DOUBLE y 1.385 0.0100 1.385 0.0100 -8FD C25 C26 SINGLE y 1.388 0.0100 1.388 0.0100 -8FD C25 C31 SINGLE n 1.512 0.0103 1.512 0.0103 -8FD C32 C33 SINGLE n 1.527 0.0139 1.527 0.0139 -8FD C31 C32 SINGLE n 1.535 0.0100 1.535 0.0100 -8FD C32 N34 SINGLE n 1.477 0.0103 1.477 0.0103 -8FD N34 C35 SINGLE n 1.470 0.0124 1.470 0.0124 -8FD C24 H1 SINGLE n 1.082 0.0130 0.944 0.0123 -8FD C31 H2 SINGLE n 1.089 0.0100 0.981 0.0150 -8FD C31 H3 SINGLE n 1.089 0.0100 0.981 0.0150 -8FD C32 H4 SINGLE n 1.089 0.0100 0.985 0.0149 -8FD C33 H5 SINGLE n 1.089 0.0100 0.973 0.0146 -8FD C33 H6 SINGLE n 1.089 0.0100 0.973 0.0146 -8FD C33 H7 SINGLE n 1.089 0.0100 0.973 0.0146 -8FD N34 H8 SINGLE n 1.036 0.0160 0.899 0.0200 -8FD C35 H10 SINGLE n 1.089 0.0100 0.977 0.0113 -8FD C35 H11 SINGLE n 1.089 0.0100 0.977 0.0113 -8FD C35 H12 SINGLE n 1.089 0.0100 0.977 0.0113 -8FD C22 H13 SINGLE n 1.082 0.0130 0.940 0.0117 -8FD C26 H14 SINGLE n 1.082 0.0130 0.945 0.0164 -8FD C12 H15 SINGLE n 1.089 0.0100 0.978 0.0133 -8FD C12 H16 SINGLE n 1.089 0.0100 0.978 0.0133 -8FD C09 H17 SINGLE n 1.082 0.0130 0.930 0.0100 -8FD C07 H18 SINGLE n 1.082 0.0130 0.941 0.0105 -8FD C06 H19 SINGLE n 1.082 0.0130 0.943 0.0175 -8FD C11 H20 SINGLE n 1.089 0.0100 0.973 0.0200 -8FD C11 H21 SINGLE n 1.089 0.0100 0.973 0.0200 -8FD C11 H22 SINGLE n 1.089 0.0100 0.973 0.0200 -8FD C03 H23 SINGLE n 1.082 0.0130 0.943 0.0168 -8FD N02 H24 SINGLE n 1.016 0.0100 0.877 0.0200 -8FD N02 H25 SINGLE n 1.016 0.0100 0.877 0.0200 +8FD C04 C11 SINGLE n 1.501 0.0141 1.501 0.0141 +8FD C04 C03 DOUBLE y 1.351 0.0126 1.351 0.0126 +8FD C05 C04 SINGLE y 1.429 0.0100 1.429 0.0100 +8FD C03 C02 SINGLE y 1.410 0.0179 1.410 0.0179 +8FD C06 C05 DOUBLE y 1.415 0.0100 1.415 0.0100 +8FD C07 C06 SINGLE y 1.363 0.0117 1.363 0.0117 +8FD C05 C10 SINGLE y 1.423 0.0100 1.423 0.0100 +8FD N28 C27 TRIPLE n 1.143 0.0104 1.143 0.0104 +8FD C08 C07 DOUBLE y 1.408 0.0200 1.408 0.0200 +8FD C02 N02 SINGLE n 1.351 0.0115 1.351 0.0115 +8FD C02 N01 DOUBLE y 1.326 0.0100 1.326 0.0100 +8FD C27 C23 SINGLE n 1.441 0.0105 1.441 0.0105 +8FD N01 C10 SINGLE y 1.376 0.0100 1.376 0.0100 +8FD C09 C10 DOUBLE y 1.408 0.0100 1.408 0.0100 +8FD C23 C22 DOUBLE y 1.391 0.0115 1.391 0.0115 +8FD C22 C21 SINGLE y 1.384 0.0100 1.384 0.0100 +8FD C08 C09 SINGLE y 1.366 0.0106 1.366 0.0106 +8FD C12 C08 SINGLE n 1.500 0.0117 1.500 0.0117 +8FD C21 O13 SINGLE n 1.370 0.0100 1.370 0.0100 +8FD O13 C12 SINGLE n 1.434 0.0150 1.434 0.0150 +8FD C23 C24 SINGLE y 1.389 0.0100 1.389 0.0100 +8FD C21 C26 DOUBLE y 1.384 0.0108 1.384 0.0108 +8FD C24 C25 DOUBLE y 1.389 0.0185 1.389 0.0185 +8FD C25 C26 SINGLE y 1.389 0.0107 1.389 0.0107 +8FD C25 C31 SINGLE n 1.511 0.0100 1.511 0.0100 +8FD C32 C33 SINGLE n 1.525 0.0154 1.525 0.0154 +8FD C31 C32 SINGLE n 1.538 0.0109 1.538 0.0109 +8FD C32 N34 SINGLE n 1.473 0.0100 1.473 0.0100 +8FD N34 C35 SINGLE n 1.464 0.0154 1.464 0.0154 +8FD C24 H1 SINGLE n 1.085 0.0150 0.945 0.0132 +8FD C31 H2 SINGLE n 1.092 0.0100 0.978 0.0101 +8FD C31 H3 SINGLE n 1.092 0.0100 0.978 0.0101 +8FD C32 H4 SINGLE n 1.092 0.0100 0.985 0.0103 +8FD C33 H5 SINGLE n 1.092 0.0100 0.972 0.0156 +8FD C33 H6 SINGLE n 1.092 0.0100 0.972 0.0156 +8FD C33 H7 SINGLE n 1.092 0.0100 0.972 0.0156 +8FD N34 H8 SINGLE n 1.018 0.0520 0.874 0.0200 +8FD C35 H10 SINGLE n 1.092 0.0100 0.968 0.0100 +8FD C35 H11 SINGLE n 1.092 0.0100 0.968 0.0100 +8FD C35 H12 SINGLE n 1.092 0.0100 0.968 0.0100 +8FD C22 H13 SINGLE n 1.085 0.0150 0.944 0.0200 +8FD C26 H14 SINGLE n 1.085 0.0150 0.945 0.0144 +8FD C12 H15 SINGLE n 1.092 0.0100 0.980 0.0134 +8FD C12 H16 SINGLE n 1.092 0.0100 0.980 0.0134 +8FD C09 H17 SINGLE n 1.085 0.0150 0.948 0.0100 +8FD C07 H18 SINGLE n 1.085 0.0150 0.945 0.0100 +8FD C06 H19 SINGLE n 1.085 0.0150 0.943 0.0187 +8FD C11 H20 SINGLE n 1.092 0.0100 0.970 0.0185 +8FD C11 H21 SINGLE n 1.092 0.0100 0.970 0.0185 +8FD C11 H22 SINGLE n 1.092 0.0100 0.970 0.0185 +8FD C03 H23 SINGLE n 1.085 0.0150 0.942 0.0153 +8FD N02 H24 SINGLE n 1.013 0.0120 0.875 0.0200 +8FD N02 H25 SINGLE n 1.013 0.0120 0.875 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -142,96 +199,97 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8FD N28 C27 C23 177.968 1.50 -8FD C27 C23 C22 120.014 1.50 -8FD C27 C23 C24 120.482 1.50 -8FD C22 C23 C24 119.503 1.50 -8FD C23 C24 C25 121.335 1.50 -8FD C23 C24 H1 119.754 1.50 -8FD C25 C24 H1 118.911 1.50 -8FD C24 C25 C26 118.399 1.50 -8FD C24 C25 C31 121.179 1.50 -8FD C26 C25 C31 120.422 1.65 -8FD C25 C31 C32 113.565 1.50 -8FD C25 C31 H2 108.862 1.50 -8FD C25 C31 H3 108.862 1.50 -8FD C32 C31 H2 108.839 1.50 -8FD C32 C31 H3 108.839 1.50 -8FD H2 C31 H3 107.782 1.50 -8FD C33 C32 C31 111.385 1.50 -8FD C33 C32 N34 110.758 2.72 -8FD C33 C32 H4 107.146 1.50 -8FD C31 C32 N34 109.975 1.66 -8FD C31 C32 H4 107.624 1.50 -8FD N34 C32 H4 108.459 1.50 -8FD C32 C33 H5 109.520 1.50 -8FD C32 C33 H6 109.520 1.50 -8FD C32 C33 H7 109.520 1.50 -8FD H5 C33 H6 109.386 1.50 -8FD H5 C33 H7 109.386 1.50 -8FD H6 C33 H7 109.386 1.50 -8FD C32 N34 C35 112.615 2.70 -8FD C32 N34 H8 108.160 2.24 -8FD C35 N34 H8 108.144 3.00 -8FD N34 C35 H10 110.215 1.50 -8FD N34 C35 H11 110.215 1.50 -8FD N34 C35 H12 110.215 1.50 -8FD H10 C35 H11 109.279 1.79 -8FD H10 C35 H12 109.279 1.79 -8FD H11 C35 H12 109.279 1.79 -8FD C23 C22 C21 120.070 1.50 -8FD C23 C22 H13 120.277 1.50 -8FD C21 C22 H13 119.654 1.50 -8FD C22 C21 O13 119.883 3.00 -8FD C22 C21 C26 120.234 1.50 -8FD O13 C21 C26 119.883 3.00 -8FD C21 C26 C25 120.460 1.50 -8FD C21 C26 H14 119.905 1.50 -8FD C25 C26 H14 119.635 1.50 -8FD C21 O13 C12 117.611 1.50 -8FD C08 C12 O13 109.110 2.22 -8FD C08 C12 H15 109.800 1.50 -8FD C08 C12 H16 109.800 1.50 -8FD O13 C12 H15 109.697 1.50 -8FD O13 C12 H16 109.697 1.50 -8FD H15 C12 H16 108.398 1.50 -8FD C07 C08 C09 119.108 1.50 -8FD C07 C08 C12 119.385 1.50 -8FD C09 C08 C12 121.507 1.72 -8FD C10 C09 C08 120.991 1.50 -8FD C10 C09 H17 119.570 1.50 -8FD C08 C09 H17 119.439 1.50 -8FD C06 C07 C08 121.120 1.50 -8FD C06 C07 H18 119.425 1.50 -8FD C08 C07 H18 119.454 1.50 -8FD C05 C06 C07 120.992 1.50 -8FD C05 C06 H19 119.469 1.50 -8FD C07 C06 H19 119.539 1.50 -8FD C04 C05 C06 123.896 1.50 -8FD C04 C05 C10 118.010 1.50 -8FD C06 C05 C10 118.094 1.50 -8FD C11 C04 C03 119.904 2.09 -8FD C11 C04 C05 121.032 1.50 -8FD C03 C04 C05 119.064 1.50 -8FD C04 C11 H20 109.769 1.50 -8FD C04 C11 H21 109.769 1.50 -8FD C04 C11 H22 109.769 1.50 -8FD H20 C11 H21 109.180 1.50 -8FD H20 C11 H22 109.180 1.50 -8FD H21 C11 H22 109.180 1.50 -8FD C04 C03 C02 120.451 1.50 -8FD C04 C03 H23 119.079 1.50 -8FD C02 C03 H23 120.470 1.50 -8FD C03 C02 N02 119.976 1.50 -8FD C03 C02 N01 122.635 1.50 -8FD N02 C02 N01 117.389 1.50 -8FD C02 N02 H24 119.897 1.50 -8FD C02 N02 H25 119.897 1.50 -8FD H24 N02 H25 120.205 1.85 -8FD C02 N01 C10 117.907 1.50 -8FD C05 C10 N01 121.933 1.50 -8FD C05 C10 C09 119.695 1.50 -8FD N01 C10 C09 118.372 1.50 +8FD N28 C27 C23 180.000 3.00 +8FD C27 C23 C22 119.901 1.50 +8FD C27 C23 C24 120.392 1.50 +8FD C22 C23 C24 119.707 1.50 +8FD C23 C24 C25 121.346 1.50 +8FD C23 C24 H1 119.810 1.50 +8FD C25 C24 H1 118.844 1.50 +8FD C24 C25 C26 118.951 1.50 +8FD C24 C25 C31 120.951 1.50 +8FD C26 C25 C31 120.098 1.50 +8FD C25 C31 C32 113.831 2.16 +8FD C25 C31 H2 108.859 1.50 +8FD C25 C31 H3 108.859 1.50 +8FD C32 C31 H2 108.760 1.50 +8FD C32 C31 H3 108.760 1.50 +8FD H2 C31 H3 107.843 2.16 +8FD C33 C32 C31 111.541 1.50 +8FD C33 C32 N34 110.710 3.00 +8FD C33 C32 H4 107.245 2.01 +8FD C31 C32 N34 110.023 3.00 +8FD C31 C32 H4 107.871 1.50 +8FD N34 C32 H4 108.404 1.71 +8FD C32 C33 H5 109.542 1.50 +8FD C32 C33 H6 109.542 1.50 +8FD C32 C33 H7 109.542 1.50 +8FD H5 C33 H6 109.365 1.60 +8FD H5 C33 H7 109.365 1.60 +8FD H6 C33 H7 109.365 1.60 +8FD C32 N34 C35 113.792 1.50 +8FD C32 N34 H8 109.362 3.00 +8FD C35 N34 H8 108.386 3.00 +8FD N34 C35 H10 110.041 1.50 +8FD N34 C35 H11 110.041 1.50 +8FD N34 C35 H12 110.041 1.50 +8FD H10 C35 H11 109.325 3.00 +8FD H10 C35 H12 109.325 3.00 +8FD H11 C35 H12 109.325 3.00 +8FD C23 C22 C21 118.630 1.50 +8FD C23 C22 H13 121.008 1.50 +8FD C21 C22 H13 120.363 1.50 +8FD C22 C21 O13 119.733 3.00 +8FD C22 C21 C26 120.534 1.50 +8FD O13 C21 C26 119.733 3.00 +8FD C21 C26 C25 120.833 1.50 +8FD C21 C26 H14 119.668 1.50 +8FD C25 C26 H14 119.500 1.50 +8FD C21 O13 C12 117.438 1.50 +8FD C08 C12 O13 107.434 1.50 +8FD C08 C12 H15 110.228 1.50 +8FD C08 C12 H16 110.228 1.50 +8FD O13 C12 H15 109.776 1.50 +8FD O13 C12 H16 109.776 1.50 +8FD H15 C12 H16 108.452 1.50 +8FD C07 C08 C09 119.005 1.50 +8FD C07 C08 C12 119.193 1.50 +8FD C09 C08 C12 121.802 3.00 +8FD C10 C09 C08 121.209 1.50 +8FD C10 C09 H17 119.475 1.50 +8FD C08 C09 H17 119.316 1.50 +8FD C06 C07 C08 121.152 1.50 +8FD C06 C07 H18 119.434 1.50 +8FD C08 C07 H18 119.414 1.50 +8FD C05 C06 C07 120.858 1.50 +8FD C05 C06 H19 119.589 1.50 +8FD C07 C06 H19 119.554 1.50 +8FD C04 C05 C06 123.736 1.50 +8FD C04 C05 C10 118.080 1.50 +8FD C06 C05 C10 118.184 1.50 +8FD C11 C04 C03 119.948 3.00 +8FD C11 C04 C05 120.956 1.50 +8FD C03 C04 C05 119.096 1.50 +8FD C04 C11 H20 109.753 1.50 +8FD C04 C11 H21 109.753 1.50 +8FD C04 C11 H22 109.753 1.50 +8FD H20 C11 H21 109.207 2.17 +8FD H20 C11 H22 109.207 2.17 +8FD H21 C11 H22 109.207 2.17 +8FD C04 C03 C02 120.398 1.50 +8FD C04 C03 H23 119.121 1.50 +8FD C02 C03 H23 120.480 1.50 +8FD C03 C02 N02 119.647 1.50 +8FD C03 C02 N01 122.405 1.50 +8FD N02 C02 N01 117.948 1.50 +8FD C02 N02 H24 119.708 3.00 +8FD C02 N02 H25 119.708 3.00 +8FD H24 N02 H25 120.585 3.00 +8FD C02 N01 C10 118.090 2.05 +8FD C05 C10 N01 121.932 1.50 +8FD C05 C10 C09 119.593 1.50 +8FD N01 C10 C09 118.475 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -242,34 +300,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8FD const_43 O13 C21 C22 C23 180.000 10.0 2 -8FD const_47 O13 C21 C26 C25 180.000 10.0 2 -8FD sp2_sp2_5 C22 C21 O13 C12 180.000 5.0 2 -8FD sp3_sp3_1 C08 C12 O13 C21 180.000 10.0 3 -8FD sp2_sp3_8 C07 C08 C12 O13 -90.000 10.0 6 -8FD const_59 C12 C08 C09 C10 180.000 10.0 2 -8FD const_18 C06 C07 C08 C12 180.000 10.0 2 -8FD const_33 C08 C09 C10 C05 0.000 10.0 2 -8FD const_21 C05 C06 C07 C08 0.000 10.0 2 -8FD const_27 C04 C05 C06 C07 180.000 10.0 2 -8FD const_sp2_sp2_4 C11 C04 C05 C06 0.000 5.0 2 -8FD const_29 C04 C05 C10 N01 0.000 10.0 2 -8FD other_tor_1 N28 C27 C23 C22 90.000 10.0 1 -8FD sp2_sp3_1 C03 C04 C11 H20 150.000 10.0 6 -8FD const_sp2_sp2_6 C02 C03 C04 C11 180.000 5.0 2 -8FD const_11 N02 C02 C03 C04 180.000 10.0 2 -8FD sp2_sp2_1 C03 C02 N02 H24 180.000 5.0 2 -8FD const_14 N02 C02 N01 C10 180.000 10.0 2 -8FD const_15 C05 C10 N01 C02 0.000 10.0 2 -8FD const_38 C21 C22 C23 C27 180.000 10.0 2 -8FD const_63 C27 C23 C24 C25 180.000 10.0 2 -8FD const_54 C23 C24 C25 C31 180.000 10.0 2 -8FD const_51 C31 C25 C26 C21 180.000 10.0 2 -8FD sp2_sp3_14 C24 C25 C31 C32 -90.000 10.0 6 -8FD sp3_sp3_13 C25 C31 C32 C33 180.000 10.0 3 -8FD sp3_sp3_4 C31 C32 C33 H5 180.000 10.0 3 -8FD sp3_sp3_23 C33 C32 N34 C35 -60.000 10.0 3 -8FD sp3_sp3_28 H10 C35 N34 C32 180.000 10.0 3 +8FD const_0 O13 C21 C22 C23 180.000 0.0 1 +8FD const_1 O13 C21 C26 C25 180.000 0.0 1 +8FD sp2_sp2_1 C22 C21 O13 C12 180.000 5.0 2 +8FD sp2_sp3_1 C08 C12 O13 C21 180.000 20.0 3 +8FD sp2_sp3_2 C07 C08 C12 O13 -90.000 20.0 6 +8FD const_2 C12 C08 C09 C10 180.000 0.0 1 +8FD const_3 C06 C07 C08 C12 180.000 0.0 1 +8FD const_4 C08 C09 C10 C05 0.000 0.0 1 +8FD const_5 C05 C06 C07 C08 0.000 0.0 1 +8FD const_6 C04 C05 C06 C07 180.000 0.0 1 +8FD const_7 C11 C04 C05 C06 0.000 0.0 1 +8FD const_8 C04 C05 C10 N01 0.000 0.0 1 +8FD sp2_sp3_3 C03 C04 C11 H20 150.000 20.0 6 +8FD const_9 C02 C03 C04 C11 180.000 0.0 1 +8FD const_10 N02 C02 C03 C04 180.000 0.0 1 +8FD sp2_sp2_2 C03 C02 N02 H24 180.000 5.0 2 +8FD const_11 N02 C02 N01 C10 180.000 0.0 1 +8FD const_12 C05 C10 N01 C02 0.000 0.0 1 +8FD const_13 C21 C22 C23 C27 180.000 0.0 1 +8FD const_14 C27 C23 C24 C25 180.000 0.0 1 +8FD const_15 C23 C24 C25 C31 180.000 0.0 1 +8FD const_16 C31 C25 C26 C21 180.000 0.0 1 +8FD sp2_sp3_4 C24 C25 C31 C32 -90.000 20.0 6 +8FD sp3_sp3_1 C25 C31 C32 C33 180.000 10.0 3 +8FD sp3_sp3_2 C31 C32 C33 H5 180.000 10.0 3 +8FD sp3_sp3_3 C33 C32 N34 C35 -60.000 10.0 3 +8FD sp3_sp3_4 H10 C35 N34 C32 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -278,65 +336,98 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8FD chir_1 C32 N34 C31 C33 positive -8FD chir_2 N34 C32 C35 H8 both +8FD chir_1 C32 N34 C31 C33 positive +8FD chir_2 N34 C32 C35 H8 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8FD plan-1 C02 0.020 -8FD plan-1 C03 0.020 -8FD plan-1 C04 0.020 -8FD plan-1 C05 0.020 -8FD plan-1 C06 0.020 -8FD plan-1 C07 0.020 -8FD plan-1 C08 0.020 -8FD plan-1 C09 0.020 -8FD plan-1 C10 0.020 -8FD plan-1 C11 0.020 -8FD plan-1 C12 0.020 -8FD plan-1 H17 0.020 -8FD plan-1 H18 0.020 -8FD plan-1 H19 0.020 -8FD plan-1 H23 0.020 -8FD plan-1 N01 0.020 -8FD plan-1 N02 0.020 -8FD plan-2 C21 0.020 -8FD plan-2 C22 0.020 -8FD plan-2 C23 0.020 -8FD plan-2 C24 0.020 -8FD plan-2 C25 0.020 -8FD plan-2 C26 0.020 -8FD plan-2 C27 0.020 -8FD plan-2 C31 0.020 -8FD plan-2 H1 0.020 -8FD plan-2 H13 0.020 -8FD plan-2 H14 0.020 -8FD plan-2 O13 0.020 -8FD plan-3 C02 0.020 -8FD plan-3 H24 0.020 -8FD plan-3 H25 0.020 -8FD plan-3 N02 0.020 +8FD plan-1 C21 0.020 +8FD plan-1 C22 0.020 +8FD plan-1 C23 0.020 +8FD plan-1 C24 0.020 +8FD plan-1 C25 0.020 +8FD plan-1 C26 0.020 +8FD plan-1 C27 0.020 +8FD plan-1 C31 0.020 +8FD plan-1 H1 0.020 +8FD plan-1 H13 0.020 +8FD plan-1 H14 0.020 +8FD plan-1 O13 0.020 +8FD plan-2 C04 0.020 +8FD plan-2 C05 0.020 +8FD plan-2 C06 0.020 +8FD plan-2 C07 0.020 +8FD plan-2 C08 0.020 +8FD plan-2 C09 0.020 +8FD plan-2 C10 0.020 +8FD plan-2 C12 0.020 +8FD plan-2 H17 0.020 +8FD plan-2 H18 0.020 +8FD plan-2 H19 0.020 +8FD plan-2 N01 0.020 +8FD plan-3 C02 0.020 +8FD plan-3 C03 0.020 +8FD plan-3 C04 0.020 +8FD plan-3 C05 0.020 +8FD plan-3 C06 0.020 +8FD plan-3 C09 0.020 +8FD plan-3 C10 0.020 +8FD plan-3 C11 0.020 +8FD plan-3 H23 0.020 +8FD plan-3 N01 0.020 +8FD plan-3 N02 0.020 +8FD plan-4 C02 0.020 +8FD plan-4 H24 0.020 +8FD plan-4 H25 0.020 +8FD plan-4 N02 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8FD ring-1 C23 YES +8FD ring-1 C24 YES +8FD ring-1 C25 YES +8FD ring-1 C22 YES +8FD ring-1 C21 YES +8FD ring-1 C26 YES +8FD ring-2 C08 YES +8FD ring-2 C09 YES +8FD ring-2 C07 YES +8FD ring-2 C06 YES +8FD ring-2 C05 YES +8FD ring-2 C10 YES +8FD ring-3 C05 YES +8FD ring-3 C04 YES +8FD ring-3 C03 YES +8FD ring-3 C02 YES +8FD ring-3 N01 YES +8FD ring-3 C10 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8FD SMILES ACDLabs 12.01 N#Cc1cc(CC(NC)C)cc(c1)OCc2cc3c(cc2)c(cc(N)n3)C -8FD InChI InChI 1.03 InChI=1S/C22H24N4O/c1-14-6-22(24)26-21-11-16(4-5-20(14)21)13-27-19-9-17(7-15(2)25-3)8-18(10-19)12-23/h4-6,8-11,15,25H,7,13H2,1-3H3,(H2,24,26)/t15-/m0/s1 -8FD InChIKey InChI 1.03 PUGNZMCPLRURSU-HNNXBMFYSA-N -8FD SMILES_CANONICAL CACTVS 3.385 CN[C@@H](C)Cc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N -8FD SMILES CACTVS 3.385 CN[CH](C)Cc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N -8FD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)C[C@H](C)NC)N -8FD SMILES "OpenEye OEToolkits" 2.0.6 Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)CC(C)NC)N +8FD SMILES ACDLabs 12.01 "N#Cc1cc(CC(NC)C)cc(c1)OCc2cc3c(cc2)c(cc(N)n3)C" +8FD InChI InChI 1.03 "InChI=1S/C22H24N4O/c1-14-6-22(24)26-21-11-16(4-5-20(14)21)13-27-19-9-17(7-15(2)25-3)8-18(10-19)12-23/h4-6,8-11,15,25H,7,13H2,1-3H3,(H2,24,26)/t15-/m0/s1" +8FD InChIKey InChI 1.03 PUGNZMCPLRURSU-HNNXBMFYSA-N +8FD SMILES_CANONICAL CACTVS 3.385 "CN[C@@H](C)Cc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N" +8FD SMILES CACTVS 3.385 "CN[CH](C)Cc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N" +8FD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)C[C@H](C)NC)N" +8FD SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)CC(C)NC)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8FD acedrg 243 "dictionary generator" -8FD acedrg_database 11 "data source" -8FD rdkit 2017.03.2 "Chemoinformatics tool" -8FD refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8FD acedrg 326 "dictionary generator" +8FD acedrg_database 12 "data source" +8FD rdkit 2023.03.3 "Chemoinformatics tool" +8FD servalcat 0.4.120 'optimization tool' diff --git a/8/8FS.cif b/8/8FS.cif index 56e069009..088442844 100644 --- a/8/8FS.cif +++ b/8/8FS.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,57 +7,78 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8FS 8FS 1-ethynyl-2,4-difluorobenzene NON-POLYMER 14 10 . -# +8FS 8FS 1-ethynyl-2,4-difluorobenzene NON-POLYMER 14 10 . + data_comp_8FS -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8FS FAE F F 0 48.944 -25.844 9.078 -8FS CAF C CR6 0 47.872 -25.963 8.253 -8FS CAB C CR16 0 46.643 -26.310 8.797 -8FS CAC C CR6 0 45.576 -26.423 7.936 -8FS FAA F F 0 44.370 -26.761 8.458 -8FS CAD C CR16 0 45.667 -26.211 6.584 -8FS CAH C CR16 0 46.891 -25.868 6.054 -8FS CAG C CR6 0 48.002 -25.742 6.889 -8FS CAJ C CSP 0 49.276 -25.381 6.318 -8FS CAI C CSP 0 50.334 -25.103 5.884 -8FS H1 H H 0 46.545 -26.462 9.723 -8FS H2 H H 0 44.909 -26.300 6.031 -8FS H3 H H 0 46.975 -25.718 5.129 -8FS H4 H H 0 51.183 -24.862 5.562 +8FS FAE F1 F F 0 48.853 -26.233 9.154 +8FS CAF C1 C CR6 0 47.821 -26.086 8.294 +8FS CAB C2 C CR16 0 46.552 -25.959 8.809 +8FS CAC C3 C CR6 0 45.528 -25.811 7.907 +8FS FAA F2 F F 0 44.267 -25.684 8.393 +8FS CAD C4 C CR16 0 45.711 -25.786 6.551 +8FS CAH C5 C CR16 0 46.993 -25.915 6.055 +8FS CAG C6 C CR6 0 48.074 -26.069 6.929 +8FS CAJ C7 C CSP 0 49.413 -26.204 6.412 +8FS CAI C8 C CSP 0 50.504 -26.314 5.991 +8FS H1 H1 H H 0 46.398 -25.972 9.723 +8FS H2 H2 H H 0 44.979 -25.683 5.971 +8FS H3 H3 H H 0 47.139 -25.900 5.126 +8FS H4 H4 H H 0 51.380 -26.403 5.653 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8FS FAE F(C[6a]C[6a]2) +8FS CAF C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|C<3>,1|F<1>,1|H<1>} +8FS CAB C[6a](C[6a]C[6a]F)2(H){1|C<2>,1|C<3>,1|H<1>} +8FS CAC C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|F<1>,1|H<1>} +8FS FAA F(C[6a]C[6a]2) +8FS CAD C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +8FS CAH C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|F<1>} +8FS CAG C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CC){1|C<3>,2|H<1>} +8FS CAJ C(C[6a]C[6a]2)(CH) +8FS CAI C(CC[6a])(H) +8FS H1 H(C[6a]C[6a]2) +8FS H2 H(C[6a]C[6a]2) +8FS H3 H(C[6a]C[6a]2) +8FS H4 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8FS CAJ CAI TRIPLE n 1.177 0.0147 1.177 0.0147 -8FS CAD CAH DOUBLE y 1.374 0.0100 1.374 0.0100 -8FS CAH CAG SINGLE y 1.393 0.0102 1.393 0.0102 -8FS CAG CAJ SINGLE n 1.441 0.0119 1.441 0.0119 -8FS CAC CAD SINGLE y 1.367 0.0111 1.367 0.0111 -8FS CAF CAG DOUBLE y 1.385 0.0100 1.385 0.0100 -8FS CAC FAA SINGLE n 1.357 0.0100 1.357 0.0100 -8FS CAB CAC DOUBLE y 1.371 0.0101 1.371 0.0101 -8FS CAF CAB SINGLE y 1.380 0.0128 1.380 0.0128 -8FS FAE CAF SINGLE n 1.357 0.0120 1.357 0.0120 -8FS CAB H1 SINGLE n 1.082 0.0130 0.943 0.0155 -8FS CAD H2 SINGLE n 1.082 0.0130 0.942 0.0100 -8FS CAH H3 SINGLE n 1.082 0.0130 0.941 0.0168 -8FS CAI H4 SINGLE n 1.048 0.0100 0.940 0.0200 +8FS CAJ CAI TRIPLE n 1.175 0.0200 1.175 0.0200 +8FS CAD CAH DOUBLE y 1.380 0.0100 1.380 0.0100 +8FS CAH CAG SINGLE y 1.399 0.0100 1.399 0.0100 +8FS CAG CAJ SINGLE n 1.442 0.0151 1.442 0.0151 +8FS CAC CAD SINGLE y 1.368 0.0119 1.368 0.0119 +8FS CAF CAG DOUBLE y 1.388 0.0100 1.388 0.0100 +8FS CAC FAA SINGLE n 1.357 0.0100 1.357 0.0100 +8FS CAB CAC DOUBLE y 1.372 0.0100 1.372 0.0100 +8FS CAF CAB SINGLE y 1.375 0.0100 1.375 0.0100 +8FS FAE CAF SINGLE n 1.352 0.0113 1.352 0.0113 +8FS CAB H1 SINGLE n 1.085 0.0150 0.927 0.0200 +8FS CAD H2 SINGLE n 1.085 0.0150 0.940 0.0104 +8FS CAH H3 SINGLE n 1.085 0.0150 0.941 0.0200 +8FS CAI H4 SINGLE n 1.044 0.0220 0.943 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -66,26 +86,27 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8FS CAG CAF CAB 120.404 1.50 -8FS CAG CAF FAE 120.528 1.50 -8FS CAB CAF FAE 119.068 1.50 -8FS CAC CAB CAF 116.964 1.50 -8FS CAC CAB H1 121.660 1.50 -8FS CAF CAB H1 121.376 1.50 -8FS CAD CAC FAA 118.544 1.50 -8FS CAD CAC CAB 123.443 1.50 -8FS FAA CAC CAB 118.005 1.50 -8FS CAH CAD CAC 118.571 1.50 -8FS CAH CAD H2 120.785 1.50 -8FS CAC CAD H2 120.645 1.50 -8FS CAD CAH CAG 120.286 1.50 -8FS CAD CAH H3 119.689 1.50 -8FS CAG CAH H3 120.025 1.50 -8FS CAH CAG CAJ 119.206 1.50 -8FS CAH CAG CAF 120.333 1.50 -8FS CAJ CAG CAF 120.461 1.50 -8FS CAI CAJ CAG 178.016 1.50 -8FS CAJ CAI H4 178.126 3.00 +8FS CAG CAF CAB 122.505 1.50 +8FS CAG CAF FAE 119.138 1.50 +8FS CAB CAF FAE 118.357 1.50 +8FS CAC CAB CAF 116.832 1.50 +8FS CAC CAB H1 121.699 1.50 +8FS CAF CAB H1 121.469 1.50 +8FS CAD CAC FAA 118.629 1.50 +8FS CAD CAC CAB 123.311 1.50 +8FS FAA CAC CAB 118.061 1.50 +8FS CAH CAD CAC 118.464 1.50 +8FS CAH CAD H2 120.829 1.50 +8FS CAC CAD H2 120.706 1.50 +8FS CAD CAH CAG 120.303 1.50 +8FS CAD CAH H3 119.808 1.50 +8FS CAG CAH H3 119.889 1.50 +8FS CAH CAG CAJ 120.140 1.67 +8FS CAH CAG CAF 118.585 1.50 +8FS CAJ CAG CAF 121.276 1.50 +8FS CAI CAJ CAG 180.000 3.00 +8FS CAJ CAI H4 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -96,50 +117,63 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8FS const_22 CAC CAB CAF FAE 180.000 10.0 2 -8FS const_sp2_sp2_4 FAE CAF CAG CAJ 0.000 5.0 2 -8FS const_18 CAF CAB CAC FAA 180.000 10.0 2 -8FS const_15 FAA CAC CAD CAH 180.000 10.0 2 -8FS const_sp2_sp2_9 CAC CAD CAH CAG 0.000 5.0 2 -8FS const_sp2_sp2_7 CAJ CAG CAH CAD 180.000 5.0 2 -8FS other_tor_2 CAI CAJ CAG CAH 90.000 10.0 1 -8FS other_tor_1 H4 CAI CAJ CAG 180.000 10.0 1 +8FS const_0 CAC CAB CAF FAE 180.000 0.0 1 +8FS const_1 FAE CAF CAG CAJ 0.000 0.0 1 +8FS const_2 CAF CAB CAC FAA 180.000 0.0 1 +8FS const_3 FAA CAC CAD CAH 180.000 0.0 1 +8FS const_4 CAC CAD CAH CAG 0.000 0.0 1 +8FS const_5 CAJ CAG CAH CAD 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8FS plan-1 CAB 0.020 -8FS plan-1 CAC 0.020 -8FS plan-1 CAD 0.020 -8FS plan-1 CAF 0.020 -8FS plan-1 CAG 0.020 -8FS plan-1 CAH 0.020 -8FS plan-1 CAJ 0.020 -8FS plan-1 FAA 0.020 -8FS plan-1 FAE 0.020 -8FS plan-1 H1 0.020 -8FS plan-1 H2 0.020 -8FS plan-1 H3 0.020 +8FS plan-1 CAB 0.020 +8FS plan-1 CAC 0.020 +8FS plan-1 CAD 0.020 +8FS plan-1 CAF 0.020 +8FS plan-1 CAG 0.020 +8FS plan-1 CAH 0.020 +8FS plan-1 CAJ 0.020 +8FS plan-1 FAA 0.020 +8FS plan-1 FAE 0.020 +8FS plan-1 H1 0.020 +8FS plan-1 H2 0.020 +8FS plan-1 H3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8FS ring-1 CAF YES +8FS ring-1 CAB YES +8FS ring-1 CAC YES +8FS ring-1 CAD YES +8FS ring-1 CAH YES +8FS ring-1 CAG YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8FS SMILES ACDLabs 12.01 Fc1cc(F)ccc1C#C -8FS InChI InChI 1.03 InChI=1S/C8H4F2/c1-2-6-3-4-7(9)5-8(6)10/h1,3-5H -8FS InChIKey InChI 1.03 HRUJQXRGWQWYDH-UHFFFAOYSA-N -8FS SMILES_CANONICAL CACTVS 3.385 Fc1ccc(C#C)c(F)c1 -8FS SMILES CACTVS 3.385 Fc1ccc(C#C)c(F)c1 -8FS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C#Cc1ccc(cc1F)F -8FS SMILES "OpenEye OEToolkits" 2.0.6 C#Cc1ccc(cc1F)F +8FS SMILES ACDLabs 12.01 "Fc1cc(F)ccc1C#C" +8FS InChI InChI 1.03 "InChI=1S/C8H4F2/c1-2-6-3-4-7(9)5-8(6)10/h1,3-5H" +8FS InChIKey InChI 1.03 HRUJQXRGWQWYDH-UHFFFAOYSA-N +8FS SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(C#C)c(F)c1" +8FS SMILES CACTVS 3.385 "Fc1ccc(C#C)c(F)c1" +8FS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C#Cc1ccc(cc1F)F" +8FS SMILES "OpenEye OEToolkits" 2.0.6 "C#Cc1ccc(cc1F)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8FS acedrg 243 "dictionary generator" -8FS acedrg_database 11 "data source" -8FS rdkit 2017.03.2 "Chemoinformatics tool" -8FS refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8FS acedrg 326 "dictionary generator" +8FS acedrg_database 12 "data source" +8FS rdkit 2023.03.3 "Chemoinformatics tool" +8FS servalcat 0.4.120 'optimization tool' diff --git a/8/8G1.cif b/8/8G1.cif index 6bce50517..20519edbd 100644 --- a/8/8G1.cif +++ b/8/8G1.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,142 +7,203 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8G1 8G1 "(3R)-8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxo-1,2',3',5,7,8,9,10-octahydro-2H-spiro[imidazo[5,1-a][2,6]naphthyridine-3,1'-indene]-7'-carbonitrile" NON-POLYMER 54 36 . -# +8G1 8G1 "(3R)-8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxo-1,2',3',5,7,8,9,10-octahydro-2H-spiro[imidazo[5,1-a][2,6]naphthyridine-3,1'-indene]-7'-carbonitrile" NON-POLYMER 54 36 . + data_comp_8G1 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8G1 C1 C CR66 0 31.949 -36.680 20.117 -8G1 C2 C CR6 0 31.304 -36.535 18.862 -8G1 C3 C CR6 0 29.917 -36.604 18.768 -8G1 C7 C CH2 0 27.088 -38.074 19.201 -8G1 C8 C CH2 0 26.068 -37.450 18.244 -8G1 C9 C CR56 0 26.060 -35.987 18.564 -8G1 C10 C CR56 0 26.969 -35.679 19.572 -8G1 C11 C CR6 0 27.110 -34.363 20.012 -8G1 C12 C CR16 0 26.329 -33.367 19.428 -8G1 C13 C CR16 0 25.424 -33.673 18.424 -8G1 C14 C CR16 0 25.285 -34.986 17.987 -8G1 C15 C CSP 0 28.033 -33.988 21.051 -8G1 C16 C CR6 0 33.431 -36.601 20.241 -8G1 C19 C CH2 0 35.413 -36.626 21.700 -8G1 C20 C CR6 0 36.310 -37.833 21.563 -8G1 C21 C CR16 0 36.900 -38.410 22.681 -8G1 C22 C CR16 0 37.729 -39.519 22.563 -8G1 C24 C CR6 0 37.390 -39.487 20.191 -8G1 O3 O O 0 34.112 -36.196 19.289 -8G1 N3 N NR6 0 34.000 -36.918 21.407 -8G1 C25 C CR16 0 36.565 -38.383 20.313 -8G1 CL CL CL 0 37.693 -40.159 18.624 -8G1 C23 C CR6 0 37.961 -40.042 21.311 -8G1 F F F 0 38.766 -41.123 21.179 -8G1 C17 C CH2 0 33.254 -37.623 22.463 -8G1 C18 C CH2 0 31.861 -37.047 22.608 -8G1 C C CR66 0 31.169 -36.896 21.272 -8G1 C4 C CR56 0 29.763 -36.964 21.159 -8G1 C5 C CR5 0 28.674 -37.173 22.147 -8G1 O O O 0 28.774 -37.331 23.348 -8G1 N1 N NR5 0 27.511 -37.159 21.467 -8G1 C6 C CT 0 27.695 -36.925 20.046 -8G1 N N NR5 0 29.157 -36.824 19.925 -8G1 O1 O O 0 29.348 -36.482 17.671 -8G1 O2 O OH1 0 32.056 -36.324 17.727 -8G1 N2 N NSP 0 28.802 -33.697 21.854 -8G1 H1 H H 0 26.649 -38.726 19.779 -8G1 H2 H H 0 27.784 -38.534 18.696 -8G1 H3 H H 0 26.328 -37.593 17.320 -8G1 H4 H H 0 25.187 -37.831 18.382 -8G1 H5 H H 0 26.419 -32.477 19.720 -8G1 H6 H H 0 24.902 -32.989 18.037 -8G1 H7 H H 0 24.671 -35.199 17.303 -8G1 H8 H H 0 35.738 -35.918 21.098 -8G1 H9 H H 0 35.481 -36.279 22.619 -8G1 H10 H H 0 36.736 -38.046 23.535 -8G1 H11 H H 0 38.127 -39.910 23.321 -8G1 H12 H H 0 36.172 -37.998 19.554 -8G1 H13 H H 0 33.729 -37.547 23.313 -8G1 H14 H H 0 33.195 -38.571 22.234 -8G1 H15 H H 0 31.914 -36.170 23.044 -8G1 H16 H H 0 31.331 -37.637 23.183 -8G1 H17 H H 0 26.733 -37.278 21.846 -8G1 H18 H H 0 32.572 -36.946 17.431 +8G1 C1 C1 C CR66 0 31.980 -36.617 20.357 +8G1 C2 C2 C CR6 0 31.339 -36.712 19.110 +8G1 C3 C3 C CR6 0 29.959 -36.780 19.052 +8G1 C7 C4 C CH2 0 27.086 -38.122 19.874 +8G1 C8 C5 C CH2 0 26.207 -37.834 18.651 +8G1 C9 C6 C CR56 0 26.139 -36.331 18.583 +8G1 C10 C7 C CR56 0 26.991 -35.741 19.512 +8G1 C11 C8 C CR6 0 27.068 -34.355 19.596 +8G1 C12 C9 C CR16 0 26.291 -33.572 18.749 +8G1 C13 C10 C CR16 0 25.448 -34.166 17.827 +8G1 C14 C11 C CR16 0 25.367 -35.549 17.738 +8G1 C15 C12 C CSP 0 27.935 -33.703 20.542 +8G1 C16 C13 C CR6 0 33.475 -36.532 20.447 +8G1 C19 C14 C CH2 0 35.529 -36.621 21.883 +8G1 C20 C15 C CR6 0 36.295 -37.815 21.355 +8G1 C21 C16 C CR16 0 36.250 -39.024 22.030 +8G1 C22 C17 C CR16 0 36.949 -40.127 21.563 +8G1 C24 C18 C CR6 0 37.756 -38.812 19.739 +8G1 O3 O1 O O 0 34.155 -36.338 19.428 +8G1 N3 N1 N NH0 0 34.068 -36.729 21.701 +8G1 C25 C19 C CR16 0 37.060 -37.713 20.203 +8G1 CL CL1 CL CL 0 38.709 -38.696 18.299 +8G1 C23 C20 C CR6 0 37.689 -40.001 20.427 +8G1 F F1 F F 0 38.377 -41.073 19.961 +8G1 C17 C21 C CH2 0 33.268 -37.092 22.878 +8G1 C18 C22 C CH2 0 31.911 -36.426 22.854 +8G1 C C23 C CR66 0 31.198 -36.559 21.530 +8G1 C4 C24 C CR56 0 29.819 -36.620 21.427 +8G1 C5 C25 C CR5 0 28.731 -36.585 22.446 +8G1 O O2 O O 0 28.808 -36.504 23.666 +8G1 N1 N2 N NH1 0 27.553 -36.629 21.765 +8G1 C6 C26 C CT 0 27.740 -36.784 20.332 +8G1 N N3 N NH0 0 29.206 -36.732 20.193 +8G1 O1 O3 O O 0 29.418 -36.881 17.947 +8G1 O2 O4 O OH1 0 31.951 -36.781 17.901 +8G1 N2 N4 N NSP 0 28.622 -33.187 21.290 +8G1 H1 H1 H H 0 27.782 -38.778 19.643 +8G1 H2 H2 H H 0 26.541 -38.506 20.598 +8G1 H3 H3 H H 0 26.610 -38.202 17.838 +8G1 H4 H4 H H 0 25.314 -38.219 18.764 +8G1 H5 H5 H H 0 26.338 -32.629 18.800 +8G1 H6 H6 H H 0 24.921 -33.624 17.252 +8G1 H7 H7 H H 0 24.792 -35.956 17.109 +8G1 H8 H8 H H 0 35.778 -36.476 22.824 +8G1 H9 H9 H H 0 35.826 -35.809 21.414 +8G1 H10 H10 H H 0 35.733 -39.100 22.816 +8G1 H11 H11 H H 0 36.915 -40.950 22.020 +8G1 H12 H12 H H 0 37.102 -36.905 19.740 +8G1 H13 H13 H H 0 33.739 -36.829 23.701 +8G1 H14 H14 H H 0 33.153 -38.068 22.895 +8G1 H15 H15 H H 0 31.360 -36.821 23.560 +8G1 H16 H16 H H 0 32.020 -35.474 23.064 +8G1 H17 H17 H H 0 26.778 -36.566 22.156 +8G1 H18 H18 H H 0 32.797 -36.736 17.939 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8G1 C1 C[6,6a](C[6,6a]C[5,6a]C[6])(C[6a]C[6a]O)(C[6]N[6]O){1|C<3>,1|N<3>,1|O<1>,2|C<4>,2|H<1>} +8G1 C2 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]N[5,6a]O)(OH){1|C<3>,1|N<3>,1|O<1>,2|C<4>} +8G1 C3 C[6a](N[5,6a]C[5,6a]C[5,5])(C[6a]C[6,6a]O)(O){1|C<4>,1|N<3>,4|C<3>} +8G1 C7 C[5](C[5,5]C[5,6a]N[5,6a]N[5])(C[5]C[5,6a]HH)(H)2{1|H<1>,5|C<3>} +8G1 C8 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HH)(H)2{1|H<1>,2|C<3>,2|N<3>} +8G1 C9 C[5,6a](C[5,6a]C[5,5]C[6a])(C[6a]C[6a]H)(C[5]C[5]HH){1|C<2>,1|C<3>,2|N<3>,3|H<1>} +8G1 C10 C[5,6a](C[5,5]N[5,6a]C[5]N[5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]C){4|C<3>,7|H<1>} +8G1 C11 C[6a](C[5,6a]C[5,6a]C[5,5])(C[6a]C[6a]H)(CN){1|C<3>,1|H<1>,2|C<4>,2|N<3>} +8G1 C12 C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +8G1 C13 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>} +8G1 C14 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,2|C<4>,3|H<1>} +8G1 C15 C(C[6a]C[5,6a]C[6a])(N) +8G1 C16 C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(O){1|C<4>,1|O<2>,2|C<3>,2|H<1>} +8G1 C19 C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +8G1 C20 C[6a](C[6a]C[6a]H)2(CN[6]HH){1|Cl<1>,1|C<3>,1|H<1>} +8G1 C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|H<1>} +8G1 C22 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|C<4>} +8G1 C24 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(Cl){1|C<3>,1|C<4>,1|H<1>} +8G1 O3 O(C[6]C[6,6a]N[6]) +8G1 N3 N[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CC[6a]HH){2|C<3>,2|H<1>} +8G1 C25 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,1|F<1>,1|H<1>} +8G1 CL Cl(C[6a]C[6a]2) +8G1 C23 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(F){1|C<3>,2|H<1>} +8G1 F F(C[6a]C[6a]2) +8G1 C17 C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(H)2{1|O<1>,2|C<3>} +8G1 C18 C[6](C[6,6a]C[5,6a]C[6,6a])(C[6]N[6]HH)(H)2{1|C<4>,1|N<3>,3|C<3>} +8G1 C C[6,6a](C[5,6a]N[5,6a]C[5])(C[6,6a]C[6a]C[6])(C[6]C[6]HH){1|C<3>,1|C<4>,1|O<2>,2|H<1>,2|N<3>,2|O<1>} +8G1 C4 C[5,6a](C[6,6a]C[6,6a]C[6])(N[5,6a]C[5,5]C[6a])(C[5]N[5]O){1|O<1>,2|C<4>,3|C<3>,3|H<1>} +8G1 C5 C[5](C[5,6a]C[6,6a]N[5,6a])(N[5]C[5,5]H)(O){2|C<4>,3|C<3>} +8G1 O O(C[5]C[5,6a]N[5]) +8G1 N1 N[5](C[5,5]C[5,6a]N[5,6a]C[5])(C[5]C[5,6a]O)(H){1|C<4>,2|H<1>,4|C<3>} +8G1 C6 C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(N[5]C[5]H){1|C<2>,2|H<1>,2|O<1>,4|C<3>} +8G1 N N[5,6a](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[6,6a]C[5])(C[6a]C[6a]O){1|O<1>,1|O<2>,2|C<4>,3|C<3>,3|H<1>} +8G1 O1 O(C[6a]N[5,6a]C[6a]) +8G1 O2 O(C[6a]C[6,6a]C[6a])(H) +8G1 N2 N(CC[6a]) +8G1 H1 H(C[5]C[5,5]C[5]H) +8G1 H2 H(C[5]C[5,5]C[5]H) +8G1 H3 H(C[5]C[5,6a]C[5]H) +8G1 H4 H(C[5]C[5,6a]C[5]H) +8G1 H5 H(C[6a]C[6a]2) +8G1 H6 H(C[6a]C[6a]2) +8G1 H7 H(C[6a]C[5,6a]C[6a]) +8G1 H8 H(CC[6a]N[6]H) +8G1 H9 H(CC[6a]N[6]H) +8G1 H10 H(C[6a]C[6a]2) +8G1 H11 H(C[6a]C[6a]2) +8G1 H12 H(C[6a]C[6a]2) +8G1 H13 H(C[6]C[6]N[6]H) +8G1 H14 H(C[6]C[6]N[6]H) +8G1 H15 H(C[6]C[6,6a]C[6]H) +8G1 H16 H(C[6]C[6,6a]C[6]H) +8G1 H17 H(N[5]C[5,5]C[5]) +8G1 H18 H(OC[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8G1 C2 O2 SINGLE n 1.374 0.0155 1.374 0.0155 -8G1 C3 O1 DOUBLE n 1.240 0.0100 1.240 0.0100 -8G1 C13 C14 SINGLE y 1.388 0.0100 1.388 0.0100 -8G1 C9 C14 DOUBLE y 1.385 0.0100 1.385 0.0100 -8G1 C8 C9 SINGLE n 1.497 0.0100 1.497 0.0100 -8G1 C7 C8 SINGLE n 1.528 0.0122 1.528 0.0122 -8G1 C12 C13 DOUBLE y 1.385 0.0100 1.385 0.0100 -8G1 C9 C10 SINGLE y 1.388 0.0100 1.388 0.0100 -8G1 C2 C3 SINGLE y 1.385 0.0118 1.385 0.0118 -8G1 C3 N SINGLE y 1.382 0.0167 1.382 0.0167 -8G1 C1 C2 DOUBLE y 1.412 0.0100 1.412 0.0100 -8G1 C16 O3 DOUBLE n 1.237 0.0100 1.237 0.0100 -8G1 C24 CL SINGLE n 1.732 0.0100 1.732 0.0100 -8G1 C7 C6 SINGLE n 1.548 0.0114 1.548 0.0114 -8G1 C11 C12 SINGLE y 1.391 0.0136 1.391 0.0136 -8G1 C10 C6 SINGLE n 1.520 0.0129 1.520 0.0129 -8G1 C10 C11 DOUBLE y 1.388 0.0107 1.388 0.0107 -8G1 C6 N SINGLE n 1.468 0.0148 1.468 0.0148 -8G1 C4 N SINGLE y 1.375 0.0131 1.375 0.0131 -8G1 C1 C16 SINGLE n 1.480 0.0112 1.480 0.0112 -8G1 C16 N3 SINGLE n 1.304 0.0200 1.304 0.0200 -8G1 C1 C SINGLE y 1.401 0.0111 1.401 0.0111 -8G1 N1 C6 SINGLE n 1.458 0.0166 1.458 0.0166 -8G1 C11 C15 SINGLE n 1.439 0.0100 1.439 0.0100 -8G1 C24 C25 DOUBLE y 1.380 0.0100 1.380 0.0100 -8G1 C20 C25 SINGLE y 1.385 0.0100 1.385 0.0100 -8G1 C24 C23 SINGLE y 1.369 0.0120 1.369 0.0120 -8G1 C C4 DOUBLE y 1.402 0.0139 1.402 0.0139 -8G1 C4 C5 SINGLE n 1.472 0.0200 1.472 0.0200 -8G1 C19 N3 SINGLE n 1.467 0.0100 1.467 0.0100 -8G1 N3 C17 SINGLE n 1.469 0.0100 1.469 0.0100 -8G1 C18 C SINGLE n 1.508 0.0100 1.508 0.0100 -8G1 C19 C20 SINGLE n 1.509 0.0100 1.509 0.0100 -8G1 C20 C21 DOUBLE y 1.385 0.0100 1.385 0.0100 -8G1 C15 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -8G1 C5 N1 SINGLE n 1.345 0.0164 1.345 0.0164 -8G1 C23 F SINGLE n 1.355 0.0100 1.355 0.0100 -8G1 C22 C23 DOUBLE y 1.373 0.0103 1.373 0.0103 -8G1 C5 O DOUBLE n 1.215 0.0150 1.215 0.0150 -8G1 C17 C18 SINGLE n 1.513 0.0104 1.513 0.0104 -8G1 C21 C22 SINGLE y 1.386 0.0101 1.386 0.0101 -8G1 C7 H1 SINGLE n 1.089 0.0100 0.975 0.0187 -8G1 C7 H2 SINGLE n 1.089 0.0100 0.975 0.0187 -8G1 C8 H3 SINGLE n 1.089 0.0100 0.970 0.0100 -8G1 C8 H4 SINGLE n 1.089 0.0100 0.970 0.0100 -8G1 C12 H5 SINGLE n 1.082 0.0130 0.941 0.0161 -8G1 C13 H6 SINGLE n 1.082 0.0130 0.943 0.0183 -8G1 C14 H7 SINGLE n 1.082 0.0130 0.944 0.0145 -8G1 C19 H8 SINGLE n 1.089 0.0100 0.985 0.0126 -8G1 C19 H9 SINGLE n 1.089 0.0100 0.985 0.0126 -8G1 C21 H10 SINGLE n 1.082 0.0130 0.943 0.0173 -8G1 C22 H11 SINGLE n 1.082 0.0130 0.941 0.0159 -8G1 C25 H12 SINGLE n 1.082 0.0130 0.937 0.0118 -8G1 C17 H13 SINGLE n 1.089 0.0100 0.977 0.0156 -8G1 C17 H14 SINGLE n 1.089 0.0100 0.977 0.0156 -8G1 C18 H15 SINGLE n 1.089 0.0100 0.982 0.0193 -8G1 C18 H16 SINGLE n 1.089 0.0100 0.982 0.0193 -8G1 N1 H17 SINGLE n 1.016 0.0100 0.874 0.0200 -8G1 O2 H18 SINGLE n 0.966 0.0059 0.861 0.0200 +8G1 C2 O2 SINGLE n 1.351 0.0124 1.351 0.0124 +8G1 C3 O1 DOUBLE n 1.234 0.0100 1.234 0.0100 +8G1 C13 C14 SINGLE y 1.389 0.0100 1.389 0.0100 +8G1 C9 C14 DOUBLE y 1.385 0.0100 1.385 0.0100 +8G1 C8 C9 SINGLE n 1.506 0.0100 1.506 0.0100 +8G1 C7 C8 SINGLE n 1.532 0.0100 1.532 0.0100 +8G1 C12 C13 DOUBLE y 1.387 0.0170 1.387 0.0170 +8G1 C9 C10 SINGLE y 1.391 0.0124 1.391 0.0124 +8G1 C2 C3 SINGLE y 1.386 0.0129 1.386 0.0129 +8G1 C3 N SINGLE y 1.359 0.0181 1.359 0.0181 +8G1 C1 C2 DOUBLE y 1.401 0.0100 1.401 0.0100 +8G1 C16 O3 DOUBLE n 1.238 0.0100 1.238 0.0100 +8G1 C24 CL SINGLE n 1.731 0.0100 1.731 0.0100 +8G1 C7 C6 SINGLE n 1.549 0.0176 1.549 0.0176 +8G1 C11 C12 SINGLE y 1.393 0.0154 1.393 0.0154 +8G1 C10 C6 SINGLE n 1.524 0.0147 1.524 0.0147 +8G1 C10 C11 DOUBLE y 1.389 0.0112 1.389 0.0112 +8G1 C6 N SINGLE n 1.472 0.0135 1.472 0.0135 +8G1 C4 N SINGLE y 1.378 0.0188 1.378 0.0188 +8G1 C1 C16 SINGLE n 1.480 0.0163 1.480 0.0163 +8G1 C16 N3 SINGLE n 1.366 0.0200 1.366 0.0200 +8G1 C1 C SINGLE y 1.406 0.0100 1.406 0.0100 +8G1 N1 C6 SINGLE n 1.455 0.0100 1.455 0.0100 +8G1 C11 C15 SINGLE n 1.439 0.0100 1.439 0.0100 +8G1 C24 C25 DOUBLE y 1.381 0.0100 1.381 0.0100 +8G1 C20 C25 SINGLE y 1.385 0.0116 1.385 0.0116 +8G1 C24 C23 SINGLE y 1.376 0.0123 1.376 0.0123 +8G1 C C4 DOUBLE y 1.376 0.0115 1.376 0.0115 +8G1 C4 C5 SINGLE n 1.485 0.0105 1.485 0.0105 +8G1 C19 N3 SINGLE n 1.467 0.0100 1.467 0.0100 +8G1 N3 C17 SINGLE n 1.463 0.0100 1.463 0.0100 +8G1 C18 C SINGLE n 1.506 0.0100 1.506 0.0100 +8G1 C19 C20 SINGLE n 1.510 0.0100 1.510 0.0100 +8G1 C20 C21 DOUBLE y 1.385 0.0117 1.385 0.0117 +8G1 C15 N2 TRIPLE n 1.139 0.0127 1.139 0.0127 +8G1 C5 N1 SINGLE n 1.360 0.0158 1.360 0.0158 +8G1 C23 F SINGLE n 1.356 0.0100 1.356 0.0100 +8G1 C22 C23 DOUBLE y 1.362 0.0100 1.362 0.0100 +8G1 C5 O DOUBLE n 1.225 0.0129 1.225 0.0129 +8G1 C17 C18 SINGLE n 1.513 0.0100 1.513 0.0100 +8G1 C21 C22 SINGLE y 1.387 0.0108 1.387 0.0108 +8G1 C7 H1 SINGLE n 1.092 0.0100 0.984 0.0100 +8G1 C7 H2 SINGLE n 1.092 0.0100 0.984 0.0100 +8G1 C8 H3 SINGLE n 1.092 0.0100 0.979 0.0101 +8G1 C8 H4 SINGLE n 1.092 0.0100 0.979 0.0101 +8G1 C12 H5 SINGLE n 1.085 0.0150 0.946 0.0133 +8G1 C13 H6 SINGLE n 1.085 0.0150 0.950 0.0100 +8G1 C14 H7 SINGLE n 1.085 0.0150 0.944 0.0176 +8G1 C19 H8 SINGLE n 1.092 0.0100 0.983 0.0187 +8G1 C19 H9 SINGLE n 1.092 0.0100 0.983 0.0187 +8G1 C21 H10 SINGLE n 1.085 0.0150 0.944 0.0143 +8G1 C22 H11 SINGLE n 1.085 0.0150 0.942 0.0164 +8G1 C25 H12 SINGLE n 1.085 0.0150 0.932 0.0100 +8G1 C17 H13 SINGLE n 1.092 0.0100 0.983 0.0130 +8G1 C17 H14 SINGLE n 1.092 0.0100 0.983 0.0130 +8G1 C18 H15 SINGLE n 1.092 0.0100 0.981 0.0158 +8G1 C18 H16 SINGLE n 1.092 0.0100 0.981 0.0158 +8G1 N1 H17 SINGLE n 1.013 0.0120 0.869 0.0200 +8G1 O2 H18 SINGLE n 0.966 0.0059 0.851 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -151,110 +211,111 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8G1 C2 C1 C16 120.623 1.85 -8G1 C2 C1 C 119.849 1.50 -8G1 C16 C1 C 119.528 1.50 -8G1 O2 C2 C3 121.328 3.00 -8G1 O2 C2 C1 118.448 2.42 -8G1 C3 C2 C1 120.224 1.50 -8G1 O1 C3 C2 121.700 1.97 -8G1 O1 C3 N 119.220 1.50 -8G1 C2 C3 N 119.079 2.91 -8G1 C8 C7 C6 103.933 1.82 -8G1 C8 C7 H1 110.552 1.50 -8G1 C8 C7 H2 110.552 1.50 -8G1 C6 C7 H1 110.776 1.50 -8G1 C6 C7 H2 110.776 1.50 -8G1 H1 C7 H2 108.883 1.55 -8G1 C9 C8 C7 102.943 1.50 -8G1 C9 C8 H3 110.841 1.50 -8G1 C9 C8 H4 110.841 1.50 -8G1 C7 C8 H3 111.348 1.50 -8G1 C7 C8 H4 111.348 1.50 -8G1 H3 C8 H4 109.159 1.50 -8G1 C14 C9 C8 129.631 1.78 -8G1 C14 C9 C10 119.590 1.50 -8G1 C8 C9 C10 110.779 1.50 -8G1 C9 C10 C6 110.983 2.08 -8G1 C9 C10 C11 120.049 1.50 -8G1 C6 C10 C11 128.969 1.88 -8G1 C12 C11 C10 119.614 1.50 -8G1 C12 C11 C15 119.044 3.00 -8G1 C10 C11 C15 121.341 2.02 -8G1 C13 C12 C11 121.553 1.50 -8G1 C13 C12 H5 119.334 1.50 -8G1 C11 C12 H5 119.114 1.50 -8G1 C14 C13 C12 120.377 1.50 -8G1 C14 C13 H6 119.826 1.50 -8G1 C12 C13 H6 119.797 1.50 -8G1 C13 C14 C9 118.817 1.50 -8G1 C13 C14 H7 120.751 1.50 -8G1 C9 C14 H7 120.432 1.50 -8G1 C11 C15 N2 177.968 1.50 -8G1 O3 C16 C1 120.366 1.50 -8G1 O3 C16 N3 120.604 1.50 -8G1 C1 C16 N3 119.030 2.21 -8G1 N3 C19 C20 113.155 1.55 -8G1 N3 C19 H8 108.887 1.50 -8G1 N3 C19 H9 108.887 1.50 -8G1 C20 C19 H8 109.108 1.50 -8G1 C20 C19 H9 109.108 1.50 -8G1 H8 C19 H9 107.841 1.50 -8G1 C25 C20 C19 120.642 1.50 -8G1 C25 C20 C21 118.733 1.50 -8G1 C19 C20 C21 120.626 1.50 -8G1 C20 C21 C22 121.098 1.50 -8G1 C20 C21 H10 119.507 1.50 -8G1 C22 C21 H10 119.395 1.50 -8G1 C23 C22 C21 118.865 1.50 -8G1 C23 C22 H11 120.209 1.50 -8G1 C21 C22 H11 120.926 1.50 -8G1 CL C24 C25 119.539 1.50 -8G1 CL C24 C23 120.593 1.50 -8G1 C25 C24 C23 119.868 1.50 -8G1 C16 N3 C19 120.519 1.66 -8G1 C16 N3 C17 123.105 2.23 -8G1 C19 N3 C17 116.376 1.50 -8G1 C24 C25 C20 119.949 1.50 -8G1 C24 C25 H12 120.564 1.50 -8G1 C20 C25 H12 119.487 1.50 -8G1 C24 C23 F 119.177 1.50 -8G1 C24 C23 C22 121.487 1.50 -8G1 F C23 C22 119.336 1.50 -8G1 N3 C17 C18 110.160 1.50 -8G1 N3 C17 H13 109.161 1.50 -8G1 N3 C17 H14 109.161 1.50 -8G1 C18 C17 H13 109.708 1.50 -8G1 C18 C17 H14 109.708 1.50 -8G1 H13 C17 H14 108.037 1.50 -8G1 C C18 C17 111.337 1.50 -8G1 C C18 H15 109.188 1.50 -8G1 C C18 H16 109.188 1.50 -8G1 C17 C18 H15 109.445 1.50 -8G1 C17 C18 H16 109.445 1.50 -8G1 H15 C18 H16 107.873 1.50 -8G1 C1 C C4 119.644 1.50 -8G1 C1 C C18 118.877 1.84 -8G1 C4 C C18 121.479 2.01 -8G1 N C4 C 120.283 1.97 -8G1 N C4 C5 107.492 1.50 -8G1 C C4 C5 132.225 3.00 -8G1 C4 C5 N1 106.818 1.59 -8G1 C4 C5 O 127.733 1.53 -8G1 N1 C5 O 125.449 1.68 -8G1 C6 N1 C5 112.659 1.50 -8G1 C6 N1 H17 124.045 1.97 -8G1 C5 N1 H17 123.296 1.96 -8G1 C7 C6 C10 102.769 3.00 -8G1 C7 C6 N 113.509 1.74 -8G1 C7 C6 N1 113.949 2.21 -8G1 C10 C6 N 113.313 2.07 -8G1 C10 C6 N1 114.346 2.35 -8G1 N C6 N1 109.471 3.00 -8G1 C3 N C6 126.339 2.23 -8G1 C3 N C4 120.920 1.79 -8G1 C6 N C4 112.741 1.50 -8G1 C2 O2 H18 120.000 3.00 +8G1 C2 C1 C16 120.590 2.95 +8G1 C2 C1 C 119.926 1.50 +8G1 C16 C1 C 119.484 2.34 +8G1 O2 C2 C3 119.482 3.00 +8G1 O2 C2 C1 120.532 3.00 +8G1 C3 C2 C1 119.986 2.80 +8G1 O1 C3 C2 121.478 3.00 +8G1 O1 C3 N 118.886 2.20 +8G1 C2 C3 N 119.636 3.00 +8G1 C8 C7 C6 103.864 3.00 +8G1 C8 C7 H1 110.649 1.50 +8G1 C8 C7 H2 110.649 1.50 +8G1 C6 C7 H1 110.739 1.50 +8G1 C6 C7 H2 110.739 1.50 +8G1 H1 C7 H2 108.893 2.15 +8G1 C9 C8 C7 102.880 1.50 +8G1 C9 C8 H3 111.154 1.50 +8G1 C9 C8 H4 111.154 1.50 +8G1 C7 C8 H3 111.218 1.50 +8G1 C7 C8 H4 111.218 1.50 +8G1 H3 C8 H4 109.131 1.50 +8G1 C14 C9 C8 128.851 1.50 +8G1 C14 C9 C10 120.263 1.50 +8G1 C8 C9 C10 110.885 1.50 +8G1 C9 C10 C6 111.485 2.93 +8G1 C9 C10 C11 119.841 1.90 +8G1 C6 C10 C11 128.674 3.00 +8G1 C12 C11 C10 119.805 1.50 +8G1 C12 C11 C15 119.823 3.00 +8G1 C10 C11 C15 120.373 3.00 +8G1 C13 C12 C11 120.669 1.50 +8G1 C13 C12 H5 119.433 1.50 +8G1 C11 C12 H5 119.898 1.50 +8G1 C14 C13 C12 120.500 1.50 +8G1 C14 C13 H6 119.723 1.50 +8G1 C12 C13 H6 119.778 1.50 +8G1 C13 C14 C9 118.923 1.50 +8G1 C13 C14 H7 120.752 1.50 +8G1 C9 C14 H7 120.325 1.50 +8G1 C11 C15 N2 180.000 3.00 +8G1 O3 C16 C1 122.027 1.63 +8G1 O3 C16 N3 121.826 1.50 +8G1 C1 C16 N3 116.148 1.50 +8G1 N3 C19 C20 113.162 1.71 +8G1 N3 C19 H8 108.961 3.00 +8G1 N3 C19 H9 108.961 3.00 +8G1 C20 C19 H8 109.210 1.50 +8G1 C20 C19 H9 109.210 1.50 +8G1 H8 C19 H9 107.874 3.00 +8G1 C25 C20 C19 120.219 1.75 +8G1 C25 C20 C21 119.541 1.50 +8G1 C19 C20 C21 120.240 1.61 +8G1 C20 C21 C22 120.990 1.50 +8G1 C20 C21 H10 119.581 1.50 +8G1 C22 C21 H10 119.429 1.50 +8G1 C23 C22 C21 118.778 1.50 +8G1 C23 C22 H11 120.286 1.50 +8G1 C21 C22 H11 120.937 1.50 +8G1 CL C24 C25 120.362 1.50 +8G1 CL C24 C23 120.162 1.50 +8G1 C25 C24 C23 119.476 1.50 +8G1 C16 N3 C19 121.329 1.51 +8G1 C16 N3 C17 122.135 1.50 +8G1 C19 N3 C17 116.536 1.50 +8G1 C24 C25 C20 119.750 1.50 +8G1 C24 C25 H12 120.096 1.50 +8G1 C20 C25 H12 120.154 1.50 +8G1 C24 C23 F 119.170 1.50 +8G1 C24 C23 C22 121.464 1.50 +8G1 F C23 C22 119.366 1.50 +8G1 N3 C17 C18 111.938 1.50 +8G1 N3 C17 H13 109.075 1.50 +8G1 N3 C17 H14 109.075 1.50 +8G1 C18 C17 H13 109.673 1.50 +8G1 C18 C17 H14 109.673 1.50 +8G1 H13 C17 H14 108.121 1.50 +8G1 C C18 C17 111.420 2.13 +8G1 C C18 H15 109.430 1.50 +8G1 C C18 H16 109.430 1.50 +8G1 C17 C18 H15 109.325 1.50 +8G1 C17 C18 H16 109.325 1.50 +8G1 H15 C18 H16 107.850 1.50 +8G1 C1 C C4 119.086 1.50 +8G1 C1 C C18 118.516 3.00 +8G1 C4 C C18 122.398 1.50 +8G1 N C4 C 120.373 3.00 +8G1 N C4 C5 107.960 1.50 +8G1 C C4 C5 131.668 1.50 +8G1 C4 C5 N1 107.053 2.66 +8G1 C4 C5 O 127.855 2.99 +8G1 N1 C5 O 125.092 1.50 +8G1 C6 N1 C5 112.570 1.50 +8G1 C6 N1 H17 124.408 3.00 +8G1 C5 N1 H17 123.021 1.50 +8G1 C7 C6 C10 102.659 1.50 +8G1 C7 C6 N 114.094 3.00 +8G1 C7 C6 N1 114.000 3.00 +8G1 C10 C6 N 112.402 3.00 +8G1 C10 C6 N1 115.003 3.00 +8G1 N C6 N1 109.471 3.00 +8G1 C3 N C6 126.223 3.00 +8G1 C3 N C4 120.994 3.00 +8G1 C6 N C4 112.776 1.50 +8G1 C2 O2 H18 108.769 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -265,41 +326,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8G1 const_28 C16 C1 C2 O2 0.000 10.0 2 -8G1 sp2_sp2_4 C2 C1 C16 O3 0.000 5.0 2 -8G1 const_65 C4 C C1 C2 0.000 10.0 2 -8G1 sp2_sp2_8 O3 C16 N3 C19 0.000 5.0 2 -8G1 sp2_sp3_44 C25 C20 C19 N3 -90.000 10.0 6 -8G1 sp2_sp3_38 C16 N3 C19 C20 -90.000 10.0 6 -8G1 const_71 C19 C20 C21 C22 180.000 10.0 2 -8G1 const_47 C19 C20 C25 C24 180.000 10.0 2 -8G1 const_61 C20 C21 C22 C23 0.000 10.0 2 -8G1 const_58 C21 C22 C23 F 180.000 10.0 2 -8G1 const_51 CL C24 C25 C20 180.000 10.0 2 -8G1 const_56 F C23 C24 CL 0.000 10.0 2 -8G1 sp2_sp3_16 C19 N3 C17 C18 180.000 10.0 6 -8G1 const_32 O2 C2 C3 O1 0.000 10.0 2 -8G1 sp2_sp2_13 C3 C2 O2 H18 180.000 5.0 2 -8G1 sp3_sp3_10 N3 C17 C18 C -60.000 10.0 3 -8G1 sp2_sp3_19 C1 C C18 C17 0.000 10.0 6 -8G1 const_41 C1 C C4 N 0.000 10.0 2 -8G1 sp2_sp2_16 N C4 C5 O 180.000 5.0 2 -8G1 const_37 C C4 N C3 0.000 10.0 2 -8G1 sp2_sp2_11 O C5 N1 C6 180.000 5.0 2 -8G1 const_36 O1 C3 N C6 0.000 10.0 2 -8G1 sp2_sp3_32 C5 N1 C6 C7 120.000 10.0 6 -8G1 sp2_sp3_29 C3 N C6 C7 -60.000 10.0 6 -8G1 sp3_sp3_19 C10 C6 C7 C8 180.000 10.0 3 -8G1 sp3_sp3_1 C6 C7 C8 C9 60.000 10.0 3 -8G1 sp2_sp3_4 C14 C9 C8 C7 180.000 10.0 6 -8G1 const_sp2_sp2_2 C13 C14 C9 C8 180.000 5.0 2 -8G1 const_22 C6 C10 C9 C14 180.000 10.0 2 -8G1 sp2_sp3_7 C9 C10 C6 C7 0.000 10.0 6 -8G1 const_18 C9 C10 C11 C15 180.000 10.0 2 -8G1 other_tor_1 N2 C15 C11 C12 90.000 10.0 1 -8G1 const_15 C15 C11 C12 C13 180.000 10.0 2 -8G1 const_sp2_sp2_9 C11 C12 C13 C14 0.000 5.0 2 -8G1 const_sp2_sp2_5 C12 C13 C14 C9 0.000 5.0 2 +8G1 const_0 C16 C1 C2 O2 0.000 0.0 1 +8G1 sp2_sp2_1 C2 C1 C16 O3 0.000 5.0 1 +8G1 const_1 C4 C C1 C2 0.000 0.0 1 +8G1 sp2_sp2_2 O3 C16 N3 C19 0.000 5.0 1 +8G1 sp2_sp3_1 C25 C20 C19 N3 -90.000 20.0 6 +8G1 sp2_sp3_2 C16 N3 C19 C20 -90.000 20.0 6 +8G1 const_2 C19 C20 C21 C22 180.000 0.0 1 +8G1 const_3 C19 C20 C25 C24 180.000 0.0 1 +8G1 const_4 C20 C21 C22 C23 0.000 0.0 1 +8G1 const_5 C21 C22 C23 F 180.000 0.0 1 +8G1 const_6 CL C24 C25 C20 180.000 0.0 1 +8G1 const_7 F C23 C24 CL 0.000 0.0 1 +8G1 sp2_sp3_3 C19 N3 C17 C18 180.000 20.0 6 +8G1 const_8 O2 C2 C3 O1 0.000 0.0 1 +8G1 sp2_sp2_3 C3 C2 O2 H18 180.000 5.0 2 +8G1 sp3_sp3_1 N3 C17 C18 C -60.000 10.0 3 +8G1 sp2_sp3_4 C1 C C18 C17 0.000 20.0 6 +8G1 const_9 C1 C C4 N 0.000 0.0 1 +8G1 sp2_sp2_4 N C4 C5 O 180.000 5.0 1 +8G1 const_10 C C4 N C3 0.000 0.0 1 +8G1 sp2_sp2_5 O C5 N1 C6 180.000 5.0 1 +8G1 const_11 O1 C3 N C6 0.000 0.0 1 +8G1 sp2_sp3_5 C5 N1 C6 C7 120.000 20.0 6 +8G1 sp2_sp3_6 C3 N C6 C7 -60.000 20.0 6 +8G1 sp3_sp3_2 C10 C6 C7 C8 180.000 10.0 3 +8G1 sp3_sp3_3 C6 C7 C8 C9 60.000 10.0 3 +8G1 sp2_sp3_7 C14 C9 C8 C7 180.000 20.0 6 +8G1 const_12 C13 C14 C9 C8 180.000 0.0 1 +8G1 const_13 C6 C10 C9 C14 180.000 0.0 1 +8G1 sp2_sp3_8 C9 C10 C6 C7 0.000 20.0 6 +8G1 const_14 C9 C10 C11 C15 180.000 0.0 1 +8G1 const_15 C15 C11 C12 C13 180.000 0.0 1 +8G1 const_16 C11 C12 C13 C14 0.000 0.0 1 +8G1 const_17 C12 C13 C14 C9 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -308,83 +369,126 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8G1 chir_1 C6 N N1 C10 negative +8G1 chir_1 C6 N N1 C10 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8G1 plan-1 C 0.020 -8G1 plan-1 C1 0.020 -8G1 plan-1 C16 0.020 -8G1 plan-1 C18 0.020 -8G1 plan-1 C2 0.020 -8G1 plan-1 C3 0.020 -8G1 plan-1 C4 0.020 -8G1 plan-1 C5 0.020 -8G1 plan-1 C6 0.020 -8G1 plan-1 N 0.020 -8G1 plan-1 O1 0.020 -8G1 plan-1 O2 0.020 -8G1 plan-2 C10 0.020 -8G1 plan-2 C11 0.020 -8G1 plan-2 C12 0.020 -8G1 plan-2 C13 0.020 -8G1 plan-2 C14 0.020 -8G1 plan-2 C15 0.020 -8G1 plan-2 C6 0.020 -8G1 plan-2 C8 0.020 -8G1 plan-2 C9 0.020 -8G1 plan-2 H5 0.020 -8G1 plan-2 H6 0.020 -8G1 plan-2 H7 0.020 -8G1 plan-3 C19 0.020 -8G1 plan-3 C20 0.020 -8G1 plan-3 C21 0.020 -8G1 plan-3 C22 0.020 -8G1 plan-3 C23 0.020 -8G1 plan-3 C24 0.020 -8G1 plan-3 C25 0.020 -8G1 plan-3 CL 0.020 -8G1 plan-3 F 0.020 -8G1 plan-3 H10 0.020 -8G1 plan-3 H11 0.020 -8G1 plan-3 H12 0.020 -8G1 plan-4 C1 0.020 -8G1 plan-4 C16 0.020 -8G1 plan-4 N3 0.020 -8G1 plan-4 O3 0.020 -8G1 plan-5 C16 0.020 -8G1 plan-5 C17 0.020 -8G1 plan-5 C19 0.020 -8G1 plan-5 N3 0.020 -8G1 plan-6 C4 0.020 -8G1 plan-6 C5 0.020 -8G1 plan-6 N1 0.020 -8G1 plan-6 O 0.020 -8G1 plan-7 C5 0.020 -8G1 plan-7 C6 0.020 -8G1 plan-7 H17 0.020 -8G1 plan-7 N1 0.020 +8G1 plan-1 C 0.020 +8G1 plan-1 C1 0.020 +8G1 plan-1 C16 0.020 +8G1 plan-1 C18 0.020 +8G1 plan-1 C2 0.020 +8G1 plan-1 C3 0.020 +8G1 plan-1 C4 0.020 +8G1 plan-1 C5 0.020 +8G1 plan-1 C6 0.020 +8G1 plan-1 N 0.020 +8G1 plan-1 O1 0.020 +8G1 plan-1 O2 0.020 +8G1 plan-2 C10 0.020 +8G1 plan-2 C11 0.020 +8G1 plan-2 C12 0.020 +8G1 plan-2 C13 0.020 +8G1 plan-2 C14 0.020 +8G1 plan-2 C15 0.020 +8G1 plan-2 C6 0.020 +8G1 plan-2 C8 0.020 +8G1 plan-2 C9 0.020 +8G1 plan-2 H5 0.020 +8G1 plan-2 H6 0.020 +8G1 plan-2 H7 0.020 +8G1 plan-3 C19 0.020 +8G1 plan-3 C20 0.020 +8G1 plan-3 C21 0.020 +8G1 plan-3 C22 0.020 +8G1 plan-3 C23 0.020 +8G1 plan-3 C24 0.020 +8G1 plan-3 C25 0.020 +8G1 plan-3 CL 0.020 +8G1 plan-3 F 0.020 +8G1 plan-3 H10 0.020 +8G1 plan-3 H11 0.020 +8G1 plan-3 H12 0.020 +8G1 plan-4 C1 0.020 +8G1 plan-4 C16 0.020 +8G1 plan-4 N3 0.020 +8G1 plan-4 O3 0.020 +8G1 plan-5 C16 0.020 +8G1 plan-5 C17 0.020 +8G1 plan-5 C19 0.020 +8G1 plan-5 N3 0.020 +8G1 plan-6 C4 0.020 +8G1 plan-6 C5 0.020 +8G1 plan-6 N1 0.020 +8G1 plan-6 O 0.020 +8G1 plan-7 C5 0.020 +8G1 plan-7 C6 0.020 +8G1 plan-7 H17 0.020 +8G1 plan-7 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8G1 ring-1 C1 NO +8G1 ring-1 C16 NO +8G1 ring-1 N3 NO +8G1 ring-1 C17 NO +8G1 ring-1 C18 NO +8G1 ring-1 C NO +8G1 ring-2 C1 YES +8G1 ring-2 C2 YES +8G1 ring-2 C3 YES +8G1 ring-2 C YES +8G1 ring-2 C4 YES +8G1 ring-2 N YES +8G1 ring-3 C9 YES +8G1 ring-3 C10 YES +8G1 ring-3 C11 YES +8G1 ring-3 C12 YES +8G1 ring-3 C13 YES +8G1 ring-3 C14 YES +8G1 ring-4 C20 YES +8G1 ring-4 C21 YES +8G1 ring-4 C22 YES +8G1 ring-4 C24 YES +8G1 ring-4 C25 YES +8G1 ring-4 C23 YES +8G1 ring-5 C4 NO +8G1 ring-5 C5 NO +8G1 ring-5 N1 NO +8G1 ring-5 C6 NO +8G1 ring-5 N NO +8G1 ring-6 C7 NO +8G1 ring-6 C8 NO +8G1 ring-6 C9 NO +8G1 ring-6 C10 NO +8G1 ring-6 C6 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8G1 SMILES ACDLabs 12.01 C=51C(CCN(C1=O)Cc2ccc(c(c2)Cl)F)=C6C(=O)NC3(CCc4c3c(C#N)ccc4)N6C(C=5O)=O -8G1 InChI InChI 1.03 InChI=1S/C26H18ClFN4O4/c27-17-10-13(4-5-18(17)28)12-31-9-7-16-19(24(31)35)22(33)25(36)32-21(16)23(34)30-26(32)8-6-14-2-1-3-15(11-29)20(14)26/h1-5,10,33H,6-9,12H2,(H,30,34)/t26-/m1/s1 -8G1 InChIKey InChI 1.03 SQZXRPGADVRSDB-AREMUKBSSA-N -8G1 SMILES_CANONICAL CACTVS 3.385 OC1=C2C(=O)N(CCC2=C3N(C1=O)[C@@]4(CCc5cccc(C#N)c45)NC3=O)Cc6ccc(F)c(Cl)c6 -8G1 SMILES CACTVS 3.385 OC1=C2C(=O)N(CCC2=C3N(C1=O)[C]4(CCc5cccc(C#N)c45)NC3=O)Cc6ccc(F)c(Cl)c6 -8G1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc2c(c(c1)C#N)[C@]3(CC2)NC(=O)C4=C5CCN(C(=O)C5=C(C(=O)N34)O)Cc6ccc(c(c6)Cl)F -8G1 SMILES "OpenEye OEToolkits" 2.0.6 c1cc2c(c(c1)C#N)C3(CC2)NC(=O)C4=C5CCN(C(=O)C5=C(C(=O)N34)O)Cc6ccc(c(c6)Cl)F +8G1 SMILES ACDLabs 12.01 "C=51C(CCN(C1=O)Cc2ccc(c(c2)Cl)F)=C6C(=O)NC3(CCc4c3c(C#N)ccc4)N6C(C=5O)=O" +8G1 InChI InChI 1.03 "InChI=1S/C26H18ClFN4O4/c27-17-10-13(4-5-18(17)28)12-31-9-7-16-19(24(31)35)22(33)25(36)32-21(16)23(34)30-26(32)8-6-14-2-1-3-15(11-29)20(14)26/h1-5,10,33H,6-9,12H2,(H,30,34)/t26-/m1/s1" +8G1 InChIKey InChI 1.03 SQZXRPGADVRSDB-AREMUKBSSA-N +8G1 SMILES_CANONICAL CACTVS 3.385 "OC1=C2C(=O)N(CCC2=C3N(C1=O)[C@@]4(CCc5cccc(C#N)c45)NC3=O)Cc6ccc(F)c(Cl)c6" +8G1 SMILES CACTVS 3.385 "OC1=C2C(=O)N(CCC2=C3N(C1=O)[C]4(CCc5cccc(C#N)c45)NC3=O)Cc6ccc(F)c(Cl)c6" +8G1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(c(c1)C#N)[C@]3(CC2)NC(=O)C4=C5CCN(C(=O)C5=C(C(=O)N34)O)Cc6ccc(c(c6)Cl)F" +8G1 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(c(c1)C#N)C3(CC2)NC(=O)C4=C5CCN(C(=O)C5=C(C(=O)N34)O)Cc6ccc(c(c6)Cl)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8G1 acedrg 243 "dictionary generator" -8G1 acedrg_database 11 "data source" -8G1 rdkit 2017.03.2 "Chemoinformatics tool" -8G1 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8G1 acedrg 326 "dictionary generator" +8G1 acedrg_database 12 "data source" +8G1 rdkit 2023.03.3 "Chemoinformatics tool" +8G1 servalcat 0.4.120 'optimization tool' diff --git a/8/8GN.cif b/8/8GN.cif index ac24d9e59..e3e8c1031 100644 --- a/8/8GN.cif +++ b/8/8GN.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,159 +7,229 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8GN 8GN ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[(3~{R})-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethanamide NON-POLYMER 63 34 . -# +8GN 8GN "~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[(3~{R})-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethanamide" NON-POLYMER 63 34 . + data_comp_8GN -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8GN C1 C C 0 15.570 -0.389 8.919 -8GN C2 C CR6 0 16.006 -2.508 10.141 -8GN C3 C CR16 0 16.277 -2.103 11.448 -8GN N6 N NRD5 0 14.660 0.277 17.387 -8GN C7 C CR6 0 16.473 -3.763 9.673 -8GN C8 C CH2 0 16.799 -3.529 7.217 -8GN C9 C CH2 0 16.698 -4.608 6.167 -8GN C10 C CH1 0 15.414 -5.376 6.521 -8GN C11 C CH2 0 15.288 -5.245 8.057 -8GN C12 C CH3 0 14.730 -6.856 4.632 -8GN C13 C CH3 0 16.336 -7.691 6.234 -8GN C14 C CR6 0 16.583 -1.883 14.534 -8GN C15 C CR16 0 15.134 -1.991 14.551 -8GN C16 C CR6 0 14.393 -1.270 15.505 -8GN C19 C CR15 0 15.732 0.815 17.945 -8GN C20 C CSP 0 18.240 0.772 17.644 -8GN C21 C CH1 0 12.152 -2.033 14.735 -8GN C22 C CH2 0 10.963 -2.706 15.328 -8GN N7 N NSP 0 19.321 1.039 17.927 -8GN C18 C CR5 0 16.907 0.403 17.322 -8GN N4 N NT 0 15.143 -0.506 16.379 -8GN N8 N NH1 0 13.035 -1.290 15.616 -8GN C23 C CH2 0 12.117 -3.517 14.856 -8GN C17 C CR56 0 16.505 -0.451 16.309 -8GN N5 N NRD6 0 17.271 -1.115 15.415 -8GN N3 N NH1 0 17.302 -2.566 13.628 -8GN C4 C CR6 0 17.007 -2.948 12.286 -8GN C5 C CR16 0 17.467 -4.178 11.832 -8GN C6 C CR16 0 17.203 -4.585 10.536 -8GN N N NH1 0 15.260 -1.653 9.291 -8GN O O O 0 16.703 -0.042 8.606 -8GN C C CH3 0 14.419 0.575 8.912 -8GN N1 N NR5 0 16.202 -4.151 8.390 -8GN N2 N NT 0 15.238 -6.750 6.001 -8GN H1 H H 0 15.966 -1.275 11.756 -8GN H2 H H 0 17.731 -3.284 7.385 -8GN H3 H H 0 16.301 -2.730 6.951 -8GN H4 H H 0 16.632 -4.213 5.262 -8GN H5 H H 0 17.490 -5.201 6.200 -8GN H6 H H 0 14.646 -4.901 6.115 -8GN H7 H H 0 15.555 -6.074 8.506 -8GN H8 H H 0 14.369 -5.025 8.316 -8GN H9 H H 0 15.326 -6.375 4.026 -8GN H10 H H 0 13.835 -6.466 4.584 -8GN H11 H H 0 14.687 -7.796 4.367 -8GN H12 H H 0 16.729 -7.529 7.113 -8GN H13 H H 0 17.019 -7.571 5.547 -8GN H14 H H 0 15.994 -8.605 6.196 -8GN H15 H H 0 14.705 -2.538 13.918 -8GN H16 H H 0 15.690 1.407 18.678 -8GN H17 H H 0 12.040 -1.663 13.827 -8GN H18 H H 0 10.830 -2.623 16.293 -8GN H19 H H 0 10.143 -2.729 14.797 -8GN H20 H H 0 12.687 -0.814 16.261 -8GN H21 H H 0 12.690 -3.930 15.531 -8GN H22 H H 0 12.004 -4.036 14.035 -8GN H23 H H 0 18.083 -2.827 13.915 -8GN H24 H H 0 17.962 -4.737 12.411 -8GN H25 H H 0 17.515 -5.418 10.231 -8GN H26 H H 0 14.517 -1.984 8.968 -8GN H27 H H 0 14.747 1.475 9.072 -8GN H28 H H 0 13.788 0.334 9.610 -8GN H29 H H 0 13.973 0.543 8.050 +8GN C1 C1 C C 0 15.043 -0.402 9.299 +8GN C2 C2 C CR6 0 16.154 -2.539 10.125 +8GN C3 C3 C CR16 0 16.327 -2.207 11.468 +8GN N6 N1 N N20 0 14.754 0.212 17.514 +8GN C7 C4 C CR6 0 16.659 -3.790 9.637 +8GN C8 C5 C CH2 0 16.622 -3.450 7.081 +8GN C9 C6 C CH2 0 16.334 -4.440 5.966 +8GN C10 C7 C CH1 0 15.588 -5.617 6.641 +8GN C11 C8 C CH2 0 16.269 -5.651 8.021 +8GN C12 C9 C CH3 0 14.146 -7.258 5.282 +8GN C13 C10 C CH3 0 16.601 -7.626 5.310 +8GN C14 C11 C CR6 0 16.633 -1.980 14.627 +8GN C15 C12 C CR16 0 15.206 -1.947 14.540 +8GN C16 C13 C CR6 0 14.466 -1.218 15.465 +8GN C19 C14 C CR15 0 15.835 0.594 18.205 +8GN C20 C15 C CSP 0 18.300 0.248 18.075 +8GN C21 C16 C CH1 0 12.135 -1.593 14.575 +8GN C22 C17 C CH2 0 10.756 -1.852 15.039 +8GN N7 N2 N NSP 0 19.378 0.388 18.427 +8GN C18 C18 C CR5 0 16.959 0.075 17.638 +8GN N4 N3 N NH0 0 15.182 -0.578 16.465 +8GN N8 N4 N NH1 0 13.086 -1.052 15.503 +8GN C23 C19 C CH2 0 11.666 -2.983 14.729 +8GN C17 C20 C CR56 0 16.548 -0.675 16.530 +8GN N5 N5 N N20 0 17.275 -1.384 15.633 +8GN N3 N6 N NH1 0 17.374 -2.610 13.659 +8GN C4 C21 C CR6 0 17.158 -2.952 12.290 +8GN C5 C22 C CR16 0 17.723 -4.122 11.815 +8GN C6 C23 C CR16 0 17.517 -4.517 10.509 +8GN N N7 N NH1 0 15.261 -1.748 9.358 +8GN O O1 O O 0 15.707 0.417 9.928 +8GN C C24 C CH3 0 13.954 0.049 8.362 +8GN N1 N8 N NH0 0 16.561 -4.240 8.318 +8GN N2 N9 N N30 0 15.434 -6.971 5.970 +8GN H1 H1 H H 0 15.942 -1.420 11.794 +8GN H2 H2 H H 0 15.956 -2.737 7.083 +8GN H3 H3 H H 0 17.509 -3.050 6.972 +8GN H4 H4 H H 0 15.762 -4.025 5.284 +8GN H5 H5 H H 0 17.174 -4.745 5.561 +8GN H6 H6 H H 0 14.650 -5.334 6.799 +8GN H7 H7 H H 0 17.091 -6.177 7.995 +8GN H8 H8 H H 0 15.672 -6.031 8.693 +8GN H9 H9 H H 0 14.118 -6.783 4.431 +8GN H10 H10 H H 0 13.398 -6.970 5.839 +8GN H11 H11 H H 0 14.065 -8.218 5.117 +8GN H12 H12 H H 0 17.409 -7.461 5.830 +8GN H13 H13 H H 0 16.718 -7.260 4.412 +8GN H14 H14 H H 0 16.451 -8.589 5.251 +8GN H15 H15 H H 0 14.781 -2.451 13.872 +8GN H16 H16 H H 0 15.817 1.143 18.975 +8GN H17 H17 H H 0 12.218 -1.276 13.649 +8GN H18 H18 H H 0 10.547 -1.708 15.984 +8GN H19 H19 H H 0 10.023 -1.671 14.418 +8GN H20 H20 H H 0 12.793 -0.558 16.161 +8GN H21 H21 H H 0 12.021 -3.502 15.479 +8GN H22 H22 H H 0 11.494 -3.498 13.916 +8GN H23 H23 H H 0 18.160 -2.847 13.958 +8GN H24 H24 H H 0 18.269 -4.642 12.385 +8GN H25 H25 H H 0 17.930 -5.307 10.207 +8GN H26 H26 H H 0 14.691 -2.243 8.905 +8GN H27 H27 H H 0 14.033 -0.423 7.520 +8GN H28 H28 H H 0 14.039 1.001 8.202 +8GN H29 H29 H H 0 13.089 -0.135 8.757 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8GN C1 C(NC[6a]H)(CH3)(O) +8GN C2 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(NCH){1|C<3>,1|H<1>,1|N<3>,2|C<4>} +8GN C3 C[6a](C[6a]C[6a]N)2(H){1|C<3>,1|H<1>,1|N<3>} +8GN N6 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|C<3>,1|N<2>,1|N<3>} +8GN C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(N[5]C[5]2){1|C<3>,2|C<4>,6|H<1>} +8GN C8 C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(H)2{1|N<3>,2|C<3>,3|H<1>} +8GN C9 C[5](C[5]C[5]HN)(C[5]N[5]HH)(H)2{1|C<3>,2|H<1>} +8GN C10 C[5](C[5]C[5]HH)(C[5]N[5]HH)(NCC)(H){1|C<3>,2|H<1>} +8GN C11 C[5](N[5]C[6a]C[5])(C[5]C[5]HN)(H)2{2|C<3>,4|H<1>} +8GN C12 C(NC[5]C)(H)3 +8GN C13 C(NC[5]C)(H)3 +8GN C14 C[6](N[6]C[5a,6])(C[6]C[6]H)(NC[6a]H){1|C<3>,2|N<3>} +8GN C15 C[6](C[6]N[5a,6]N)(C[6]N[6]N)(H){1|C<3>,1|N<2>} +8GN C16 C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(NC[3]H){1|N<2>,1|N<3>,2|C<3>} +8GN C19 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(H){1|C<3>,1|N<2>} +8GN C20 C(C[5a]C[5a,6]C[5a])(N) +8GN C21 C[3](C[3]C[3]HH)2(NC[6]H)(H) +8GN C22 C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2 +8GN N7 N(CC[5a]) +8GN C18 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)(CN){2|C<3>} +8GN N4 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]N){1|C<2>,1|C<3>,2|H<1>} +8GN N8 N(C[6]N[5a,6]C[6])(C[3]C[3]2H)(H) +8GN C23 C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2 +8GN C17 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]){1|C<3>,1|H<1>,2|N<3>} +8GN N5 N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]N){1|C<2>,1|H<1>,1|N<2>,2|C<3>} +8GN N3 N(C[6]C[6]N[6])(C[6a]C[6a]2)(H) +8GN C4 C[6a](C[6a]C[6a]H)2(NC[6]H){1|C<3>,1|H<1>,1|N<3>} +8GN C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +8GN C6 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(H){1|C<3>,2|C<4>,2|N<3>} +8GN N N(C[6a]C[6a]2)(CCO)(H) +8GN O O(CCN) +8GN C C(CNO)(H)3 +8GN N1 N[5](C[6a]C[6a]2)(C[5]C[5]HH)2{2|C<3>,2|N<3>,4|H<1>} +8GN N2 N(C[5]C[5]2H)(CH3)2 +8GN H1 H(C[6a]C[6a]2) +8GN H2 H(C[5]C[5]N[5]H) +8GN H3 H(C[5]C[5]N[5]H) +8GN H4 H(C[5]C[5]2H) +8GN H5 H(C[5]C[5]2H) +8GN H6 H(C[5]C[5]2N) +8GN H7 H(C[5]C[5]N[5]H) +8GN H8 H(C[5]C[5]N[5]H) +8GN H9 H(CHHN) +8GN H10 H(CHHN) +8GN H11 H(CHHN) +8GN H12 H(CHHN) +8GN H13 H(CHHN) +8GN H14 H(CHHN) +8GN H15 H(C[6]C[6]2) +8GN H16 H(C[5a]C[5a]N[5a]) +8GN H17 H(C[3]C[3]2N) +8GN H18 H(C[3]C[3]2H) +8GN H19 H(C[3]C[3]2H) +8GN H20 H(NC[3]C[6]) +8GN H21 H(C[3]C[3]2H) +8GN H22 H(C[3]C[3]2H) +8GN H23 H(NC[6a]C[6]) +8GN H24 H(C[6a]C[6a]2) +8GN H25 H(C[6a]C[6a]2) +8GN H26 H(NC[6a]C) +8GN H27 H(CCHH) +8GN H28 H(CCHH) +8GN H29 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8GN C12 N2 SINGLE n 1.461 0.0113 1.461 0.0113 -8GN C13 N2 SINGLE n 1.461 0.0113 1.461 0.0113 -8GN C10 N2 SINGLE n 1.460 0.0200 1.460 0.0200 -8GN C9 C10 SINGLE n 1.536 0.0147 1.536 0.0147 -8GN C8 C9 SINGLE n 1.513 0.0154 1.513 0.0154 -8GN C10 C11 SINGLE n 1.540 0.0174 1.540 0.0174 -8GN C8 N1 SINGLE n 1.456 0.0100 1.456 0.0100 -8GN C1 C SINGLE n 1.501 0.0141 1.501 0.0141 -8GN C11 N1 SINGLE n 1.462 0.0100 1.462 0.0100 -8GN C7 N1 SINGLE n 1.367 0.0100 1.367 0.0100 -8GN C1 N SINGLE n 1.353 0.0110 1.353 0.0110 -8GN C1 O DOUBLE n 1.226 0.0169 1.226 0.0169 -8GN C2 N SINGLE n 1.416 0.0107 1.416 0.0107 -8GN C2 C7 DOUBLE y 1.408 0.0136 1.408 0.0136 -8GN C7 C6 SINGLE y 1.395 0.0100 1.395 0.0100 -8GN C2 C3 SINGLE y 1.391 0.0100 1.391 0.0100 -8GN C5 C6 DOUBLE y 1.381 0.0100 1.381 0.0100 -8GN C3 C4 DOUBLE y 1.391 0.0100 1.391 0.0100 -8GN C4 C5 SINGLE y 1.386 0.0100 1.386 0.0100 -8GN N3 C4 SINGLE n 1.424 0.0108 1.424 0.0108 -8GN C14 N3 SINGLE n 1.338 0.0122 1.338 0.0122 -8GN C21 C23 SINGLE n 1.490 0.0100 1.490 0.0100 -8GN C22 C23 SINGLE n 1.486 0.0159 1.486 0.0159 -8GN C21 C22 SINGLE n 1.490 0.0100 1.490 0.0100 -8GN C21 N8 SINGLE n 1.447 0.0200 1.447 0.0200 -8GN C14 C15 SINGLE y 1.430 0.0200 1.430 0.0200 -8GN C15 C16 DOUBLE y 1.398 0.0160 1.398 0.0160 -8GN C14 N5 DOUBLE y 1.327 0.0200 1.327 0.0200 -8GN C16 N8 SINGLE n 1.347 0.0200 1.347 0.0200 -8GN C16 N4 SINGLE y 1.379 0.0122 1.379 0.0122 -8GN C17 N5 SINGLE y 1.345 0.0116 1.345 0.0116 -8GN N4 C17 SINGLE y 1.372 0.0113 1.372 0.0113 -8GN N6 N4 SINGLE y 1.366 0.0181 1.366 0.0181 -8GN C18 C17 DOUBLE y 1.399 0.0200 1.399 0.0200 -8GN N6 C19 DOUBLE y 1.315 0.0104 1.315 0.0104 -8GN C20 C18 SINGLE n 1.420 0.0100 1.420 0.0100 -8GN C19 C18 SINGLE y 1.371 0.0200 1.371 0.0200 -8GN C20 N7 TRIPLE n 1.149 0.0200 1.149 0.0200 -8GN C3 H1 SINGLE n 1.082 0.0130 0.937 0.0161 -8GN C8 H2 SINGLE n 1.089 0.0100 0.978 0.0120 -8GN C8 H3 SINGLE n 1.089 0.0100 0.978 0.0120 -8GN C9 H4 SINGLE n 1.089 0.0100 0.990 0.0100 -8GN C9 H5 SINGLE n 1.089 0.0100 0.990 0.0100 -8GN C10 H6 SINGLE n 1.089 0.0100 0.989 0.0131 -8GN C11 H7 SINGLE n 1.089 0.0100 0.980 0.0135 -8GN C11 H8 SINGLE n 1.089 0.0100 0.980 0.0135 -8GN C12 H9 SINGLE n 1.089 0.0100 0.977 0.0113 -8GN C12 H10 SINGLE n 1.089 0.0100 0.977 0.0113 -8GN C12 H11 SINGLE n 1.089 0.0100 0.977 0.0113 -8GN C13 H12 SINGLE n 1.089 0.0100 0.977 0.0113 -8GN C13 H13 SINGLE n 1.089 0.0100 0.977 0.0113 -8GN C13 H14 SINGLE n 1.089 0.0100 0.977 0.0113 -8GN C15 H15 SINGLE n 1.082 0.0130 0.941 0.0156 -8GN C19 H16 SINGLE n 1.082 0.0130 0.943 0.0179 -8GN C21 H17 SINGLE n 1.089 0.0100 0.987 0.0159 -8GN C22 H18 SINGLE n 1.089 0.0100 0.977 0.0155 -8GN C22 H19 SINGLE n 1.089 0.0100 0.977 0.0155 -8GN N8 H20 SINGLE n 1.016 0.0100 0.873 0.0200 -8GN C23 H21 SINGLE n 1.089 0.0100 0.977 0.0155 -8GN C23 H22 SINGLE n 1.089 0.0100 0.977 0.0155 -8GN N3 H23 SINGLE n 1.016 0.0100 0.870 0.0200 -8GN C5 H24 SINGLE n 1.082 0.0130 0.944 0.0200 -8GN C6 H25 SINGLE n 1.082 0.0130 0.940 0.0144 -8GN N H26 SINGLE n 1.016 0.0100 0.874 0.0200 -8GN C H27 SINGLE n 1.089 0.0100 0.971 0.0140 -8GN C H28 SINGLE n 1.089 0.0100 0.971 0.0140 -8GN C H29 SINGLE n 1.089 0.0100 0.971 0.0140 +8GN C12 N2 SINGLE n 1.461 0.0166 1.461 0.0166 +8GN C13 N2 SINGLE n 1.461 0.0166 1.461 0.0166 +8GN C10 N2 SINGLE n 1.461 0.0200 1.461 0.0200 +8GN C9 C10 SINGLE n 1.539 0.0163 1.539 0.0163 +8GN C8 C9 SINGLE n 1.516 0.0144 1.516 0.0144 +8GN C10 C11 SINGLE n 1.538 0.0133 1.538 0.0133 +8GN C8 N1 SINGLE n 1.462 0.0100 1.462 0.0100 +8GN C1 C SINGLE n 1.500 0.0160 1.500 0.0160 +8GN C11 N1 SINGLE n 1.465 0.0103 1.465 0.0103 +8GN C7 N1 SINGLE n 1.364 0.0144 1.364 0.0144 +8GN C1 N SINGLE n 1.353 0.0115 1.353 0.0115 +8GN C1 O DOUBLE n 1.226 0.0167 1.226 0.0167 +8GN C2 N SINGLE n 1.411 0.0110 1.411 0.0110 +8GN C2 C7 DOUBLE y 1.408 0.0157 1.408 0.0157 +8GN C7 C6 SINGLE y 1.392 0.0200 1.392 0.0200 +8GN C2 C3 SINGLE y 1.388 0.0134 1.388 0.0134 +8GN C5 C6 DOUBLE y 1.381 0.0100 1.381 0.0100 +8GN C3 C4 DOUBLE y 1.386 0.0100 1.386 0.0100 +8GN C4 C5 SINGLE y 1.387 0.0127 1.387 0.0127 +8GN N3 C4 SINGLE n 1.419 0.0107 1.419 0.0107 +8GN C14 N3 SINGLE n 1.344 0.0189 1.344 0.0189 +8GN C21 C23 SINGLE n 1.474 0.0200 1.474 0.0200 +8GN C22 C23 SINGLE n 1.484 0.0200 1.484 0.0200 +8GN C21 C22 SINGLE n 1.474 0.0200 1.474 0.0200 +8GN C21 N8 SINGLE n 1.429 0.0100 1.429 0.0100 +8GN C14 C15 SINGLE n 1.412 0.0200 1.412 0.0200 +8GN C15 C16 DOUBLE n 1.378 0.0162 1.378 0.0162 +8GN C14 N5 DOUBLE n 1.325 0.0125 1.325 0.0125 +8GN C16 N8 SINGLE n 1.357 0.0200 1.357 0.0200 +8GN C16 N4 SINGLE n 1.382 0.0100 1.382 0.0100 +8GN C17 N5 SINGLE n 1.350 0.0100 1.350 0.0100 +8GN N4 C17 SINGLE y 1.361 0.0194 1.361 0.0194 +8GN N6 N4 SINGLE y 1.380 0.0124 1.380 0.0124 +8GN C18 C17 DOUBLE y 1.403 0.0200 1.403 0.0200 +8GN N6 C19 DOUBLE y 1.336 0.0200 1.336 0.0200 +8GN C20 C18 SINGLE n 1.421 0.0100 1.421 0.0100 +8GN C19 C18 SINGLE y 1.361 0.0187 1.361 0.0187 +8GN C20 N7 TRIPLE n 1.143 0.0100 1.143 0.0100 +8GN C3 H1 SINGLE n 1.085 0.0150 0.937 0.0184 +8GN C8 H2 SINGLE n 1.092 0.0100 0.979 0.0143 +8GN C8 H3 SINGLE n 1.092 0.0100 0.979 0.0143 +8GN C9 H4 SINGLE n 1.092 0.0100 0.982 0.0183 +8GN C9 H5 SINGLE n 1.092 0.0100 0.982 0.0183 +8GN C10 H6 SINGLE n 1.092 0.0100 0.991 0.0200 +8GN C11 H7 SINGLE n 1.092 0.0100 0.976 0.0146 +8GN C11 H8 SINGLE n 1.092 0.0100 0.976 0.0146 +8GN C12 H9 SINGLE n 1.092 0.0100 0.974 0.0200 +8GN C12 H10 SINGLE n 1.092 0.0100 0.974 0.0200 +8GN C12 H11 SINGLE n 1.092 0.0100 0.974 0.0200 +8GN C13 H12 SINGLE n 1.092 0.0100 0.974 0.0200 +8GN C13 H13 SINGLE n 1.092 0.0100 0.974 0.0200 +8GN C13 H14 SINGLE n 1.092 0.0100 0.974 0.0200 +8GN C15 H15 SINGLE n 1.085 0.0150 0.942 0.0196 +8GN C19 H16 SINGLE n 1.085 0.0150 0.946 0.0200 +8GN C21 H17 SINGLE n 1.092 0.0100 0.982 0.0100 +8GN C22 H18 SINGLE n 1.092 0.0100 0.978 0.0132 +8GN C22 H19 SINGLE n 1.092 0.0100 0.978 0.0132 +8GN N8 H20 SINGLE n 1.013 0.0120 0.870 0.0200 +8GN C23 H21 SINGLE n 1.092 0.0100 0.978 0.0132 +8GN C23 H22 SINGLE n 1.092 0.0100 0.978 0.0132 +8GN N3 H23 SINGLE n 1.013 0.0120 0.869 0.0200 +8GN C5 H24 SINGLE n 1.085 0.0150 0.945 0.0200 +8GN C6 H25 SINGLE n 1.085 0.0150 0.942 0.0164 +8GN N H26 SINGLE n 1.013 0.0120 0.879 0.0200 +8GN C H27 SINGLE n 1.092 0.0100 0.969 0.0173 +8GN C H28 SINGLE n 1.092 0.0100 0.969 0.0173 +8GN C H29 SINGLE n 1.092 0.0100 0.969 0.0173 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -168,126 +237,127 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8GN C C1 N 115.097 1.50 -8GN C C1 O 121.781 1.50 -8GN N C1 O 123.122 1.50 -8GN N C2 C7 119.720 2.04 -8GN N C2 C3 120.172 3.00 -8GN C7 C2 C3 120.109 2.09 -8GN C2 C3 C4 118.832 1.76 -8GN C2 C3 H1 120.284 1.50 -8GN C4 C3 H1 120.884 1.50 -8GN N4 N6 C19 104.585 1.50 -8GN N1 C7 C2 119.021 1.50 -8GN N1 C7 C6 121.395 1.50 -8GN C2 C7 C6 119.584 1.50 -8GN C9 C8 N1 103.431 1.50 -8GN C9 C8 H2 111.145 1.50 -8GN C9 C8 H3 111.145 1.50 -8GN N1 C8 H2 110.981 1.50 -8GN N1 C8 H3 110.981 1.50 -8GN H2 C8 H3 109.052 1.50 -8GN C10 C9 C8 105.355 1.50 -8GN C10 C9 H4 110.783 1.50 -8GN C10 C9 H5 110.783 1.50 -8GN C8 C9 H4 110.805 1.50 -8GN C8 C9 H5 110.805 1.50 -8GN H4 C9 H5 108.877 1.50 -8GN N2 C10 C9 116.746 3.00 -8GN N2 C10 C11 113.888 3.00 -8GN N2 C10 H6 101.316 3.00 -8GN C9 C10 C11 104.443 2.26 -8GN C9 C10 H6 108.708 1.50 -8GN C11 C10 H6 108.352 1.50 -8GN C10 C11 N1 102.354 1.84 -8GN C10 C11 H7 111.120 1.50 -8GN C10 C11 H8 111.120 1.50 -8GN N1 C11 H7 111.085 1.50 -8GN N1 C11 H8 111.085 1.50 -8GN H7 C11 H8 109.083 1.50 -8GN N2 C12 H9 109.473 1.50 -8GN N2 C12 H10 109.473 1.50 -8GN N2 C12 H11 109.473 1.50 -8GN H9 C12 H10 109.472 1.50 -8GN H9 C12 H11 109.472 1.50 -8GN H10 C12 H11 109.472 1.50 -8GN N2 C13 H12 109.473 1.50 -8GN N2 C13 H13 109.473 1.50 -8GN N2 C13 H14 109.473 1.50 -8GN H12 C13 H13 109.472 1.50 -8GN H12 C13 H14 109.472 1.50 -8GN H13 C13 H14 109.472 1.50 -8GN N3 C14 C15 120.084 2.97 -8GN N3 C14 N5 118.079 1.93 -8GN C15 C14 N5 121.837 1.66 -8GN C14 C15 C16 119.734 1.50 -8GN C14 C15 H15 119.626 2.56 -8GN C16 C15 H15 120.640 1.50 -8GN C15 C16 N8 120.746 3.00 -8GN C15 C16 N4 119.627 3.00 -8GN N8 C16 N4 119.627 3.00 -8GN N6 C19 C18 110.501 1.50 -8GN N6 C19 H16 123.743 1.55 -8GN C18 C19 H16 125.756 2.15 -8GN C18 C20 N7 178.257 1.50 -8GN C23 C21 C22 60.272 1.50 -8GN C23 C21 N8 118.619 1.50 -8GN C23 C21 H17 116.756 1.50 -8GN C22 C21 N8 118.619 1.50 -8GN C22 C21 H17 116.756 1.50 -8GN N8 C21 H17 116.356 1.50 -8GN C23 C22 C21 60.005 1.50 -8GN C23 C22 H18 117.795 1.50 -8GN C23 C22 H19 117.795 1.50 -8GN C21 C22 H18 117.644 1.50 -8GN C21 C22 H19 117.644 1.50 -8GN H18 C22 H19 115.138 1.50 -8GN C17 C18 C20 126.382 2.25 -8GN C17 C18 C19 105.990 1.50 -8GN C20 C18 C19 127.628 1.90 -8GN C16 N4 C17 109.471 3.00 -8GN C16 N4 N6 109.471 3.00 -8GN C17 N4 N6 111.210 1.50 -8GN C21 N8 C16 121.714 3.00 -8GN C21 N8 H20 119.773 1.50 -8GN C16 N8 H20 118.512 2.72 -8GN C21 C23 C22 60.005 1.50 -8GN C21 C23 H21 117.644 1.50 -8GN C21 C23 H22 117.644 1.50 -8GN C22 C23 H21 117.795 1.50 -8GN C22 C23 H22 117.795 1.50 -8GN H21 C23 H22 115.138 1.50 -8GN N5 C17 N4 123.587 1.50 -8GN N5 C17 C18 127.237 1.50 -8GN N4 C17 C18 109.176 1.50 -8GN C14 N5 C17 112.368 1.50 -8GN C4 N3 C14 128.163 3.00 -8GN C4 N3 H23 116.500 2.81 -8GN C14 N3 H23 115.337 3.00 -8GN C3 C4 C5 121.086 1.50 -8GN C3 C4 N3 119.443 2.62 -8GN C5 C4 N3 119.472 2.48 -8GN C6 C5 C4 120.118 1.50 -8GN C6 C5 H24 120.043 1.50 -8GN C4 C5 H24 119.839 1.50 -8GN C7 C6 C5 120.273 1.50 -8GN C7 C6 H25 119.666 1.50 -8GN C5 C6 H25 120.061 1.50 -8GN C1 N C2 127.205 2.00 -8GN C1 N H26 116.466 1.78 -8GN C2 N H26 116.329 2.05 -8GN C1 C H27 109.546 1.50 -8GN C1 C H28 109.546 1.50 -8GN C1 C H29 109.546 1.50 -8GN H27 C H28 109.365 1.50 -8GN H27 C H29 109.365 1.50 -8GN H28 C H29 109.365 1.50 -8GN C8 N1 C11 112.723 1.50 -8GN C8 N1 C7 123.638 1.50 -8GN C11 N1 C7 123.638 1.50 -8GN C12 N2 C13 111.337 1.50 -8GN C12 N2 C10 114.793 2.66 -8GN C13 N2 C10 114.793 2.66 +8GN C C1 N 115.125 1.50 +8GN C C1 O 121.839 1.50 +8GN N C1 O 123.036 1.50 +8GN N C2 C7 119.842 1.50 +8GN N C2 C3 120.696 3.00 +8GN C7 C2 C3 119.463 3.00 +8GN C2 C3 C4 118.972 3.00 +8GN C2 C3 H1 120.114 1.50 +8GN C4 C3 H1 120.914 1.50 +8GN N4 N6 C19 106.359 3.00 +8GN N1 C7 C2 121.121 3.00 +8GN N1 C7 C6 119.398 1.50 +8GN C2 C7 C6 119.481 1.50 +8GN C9 C8 N1 103.531 1.50 +8GN C9 C8 H2 111.122 1.50 +8GN C9 C8 H3 111.122 1.50 +8GN N1 C8 H2 110.697 1.50 +8GN N1 C8 H3 110.697 1.50 +8GN H2 C8 H3 108.858 1.50 +8GN C10 C9 C8 105.410 1.50 +8GN C10 C9 H4 110.749 1.50 +8GN C10 C9 H5 110.749 1.50 +8GN C8 C9 H4 110.780 1.50 +8GN C8 C9 H5 110.780 1.50 +8GN H4 C9 H5 112.419 3.00 +8GN N2 C10 C9 116.367 3.00 +8GN N2 C10 C11 113.448 3.00 +8GN N2 C10 H6 101.331 3.00 +8GN C9 C10 C11 103.599 2.85 +8GN C9 C10 H6 108.761 1.57 +8GN C11 C10 H6 108.143 1.91 +8GN C10 C11 N1 102.532 3.00 +8GN C10 C11 H7 111.014 1.50 +8GN C10 C11 H8 111.014 1.50 +8GN N1 C11 H7 110.961 1.50 +8GN N1 C11 H8 110.961 1.50 +8GN H7 C11 H8 109.058 1.50 +8GN N2 C12 H9 109.471 1.50 +8GN N2 C12 H10 109.471 1.50 +8GN N2 C12 H11 109.471 1.50 +8GN H9 C12 H10 109.449 1.50 +8GN H9 C12 H11 109.449 1.50 +8GN H10 C12 H11 109.449 1.50 +8GN N2 C13 H12 109.471 1.50 +8GN N2 C13 H13 109.471 1.50 +8GN N2 C13 H14 109.471 1.50 +8GN H12 C13 H13 109.449 1.50 +8GN H12 C13 H14 109.449 1.50 +8GN H13 C13 H14 109.449 1.50 +8GN N3 C14 C15 118.234 3.00 +8GN N3 C14 N5 119.883 2.35 +8GN C15 C14 N5 121.883 1.50 +8GN C14 C15 C16 119.907 2.73 +8GN C14 C15 H15 119.539 3.00 +8GN C16 C15 H15 120.555 1.50 +8GN C15 C16 N8 122.780 3.00 +8GN C15 C16 N4 119.878 3.00 +8GN N8 C16 N4 117.342 3.00 +8GN N6 C19 C18 109.593 3.00 +8GN N6 C19 H16 124.881 1.50 +8GN C18 C19 H16 125.526 3.00 +8GN C18 C20 N7 180.000 3.00 +8GN C23 C21 C22 60.087 1.50 +8GN C23 C21 N8 118.740 1.50 +8GN C23 C21 H17 115.878 1.50 +8GN C22 C21 N8 118.740 1.50 +8GN C22 C21 H17 115.878 1.50 +8GN N8 C21 H17 116.163 1.50 +8GN C23 C22 C21 59.865 1.50 +8GN C23 C22 H18 117.837 1.50 +8GN C23 C22 H19 117.837 1.50 +8GN C21 C22 H18 117.775 1.50 +8GN C21 C22 H19 117.775 1.50 +8GN H18 C22 H19 114.989 1.50 +8GN C17 C18 C20 125.493 3.00 +8GN C17 C18 C19 107.494 3.00 +8GN C20 C18 C19 127.013 3.00 +8GN C16 N4 C17 120.787 3.00 +8GN C16 N4 N6 130.292 3.00 +8GN C17 N4 N6 108.921 2.28 +8GN C21 N8 C16 121.445 3.00 +8GN C21 N8 H20 119.774 1.67 +8GN C16 N8 H20 118.781 3.00 +8GN C21 C23 C22 59.865 1.50 +8GN C21 C23 H21 117.775 1.50 +8GN C21 C23 H22 117.775 1.50 +8GN C22 C23 H21 117.837 1.50 +8GN C22 C23 H22 117.837 1.50 +8GN H21 C23 H22 114.989 1.50 +8GN N5 C17 N4 121.219 3.00 +8GN N5 C17 C18 131.148 3.00 +8GN N4 C17 C18 107.633 1.50 +8GN C14 N5 C17 116.327 1.50 +8GN C4 N3 C14 128.355 3.00 +8GN C4 N3 H23 116.547 3.00 +8GN C14 N3 H23 115.096 3.00 +8GN C3 C4 C5 121.221 1.50 +8GN C3 C4 N3 119.314 3.00 +8GN C5 C4 N3 119.465 3.00 +8GN C6 C5 C4 120.282 1.50 +8GN C6 C5 H24 120.035 1.50 +8GN C4 C5 H24 119.683 1.50 +8GN C7 C6 C5 120.581 1.50 +8GN C7 C6 H25 119.688 1.50 +8GN C5 C6 H25 119.731 1.50 +8GN C1 N C2 127.059 3.00 +8GN C1 N H26 116.590 3.00 +8GN C2 N H26 116.350 3.00 +8GN C1 C H27 109.598 1.50 +8GN C1 C H28 109.598 1.50 +8GN C1 C H29 109.598 1.50 +8GN H27 C H28 109.363 2.66 +8GN H27 C H29 109.363 2.66 +8GN H28 C H29 109.363 2.66 +8GN C8 N1 C11 112.767 1.50 +8GN C8 N1 C7 123.617 3.00 +8GN C11 N1 C7 123.617 3.00 +8GN C12 N2 C13 112.404 3.00 +8GN C12 N2 C10 114.789 3.00 +8GN C13 N2 C10 114.789 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -298,41 +368,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8GN sp2_sp2_19 C C1 N C2 180.000 5.0 2 -8GN sp2_sp3_15 N C1 C H29 -120.000 10.0 6 -8GN sp3_sp3_54 H13 C13 N2 C12 60.000 10.0 3 -8GN sp2_sp2_3 N3 C14 C15 C16 180.000 5.0 2 -8GN sp2_sp2_39 N4 C16 N8 C21 0.000 5.0 2 -8GN sp2_sp2_33 N5 C14 N3 C4 0.000 5.0 2 -8GN sp2_sp2_6 C14 C15 C16 N8 180.000 5.0 2 -8GN sp2_sp2_11 N8 C16 N4 C17 180.000 5.0 2 -8GN sp2_sp2_40 N4 C16 N8 H20 180.000 5.0 2 -8GN const_13 C20 C18 C19 N6 180.000 10.0 2 -8GN other_tor_1 N7 C20 C18 C17 90.000 10.0 1 -8GN sp3_sp3_70 H17 C21 C22 C23 -60.000 10.0 3 -8GN sp2_sp3_23 H20 N8 C21 C23 -60.000 10.0 6 -8GN sp3_sp3_28 N8 C21 C23 C22 60.000 10.0 3 -8GN const_10 N5 C17 C18 C20 0.000 10.0 2 -8GN sp2_sp2_27 C3 C4 N3 C14 180.000 5.0 2 -8GN sp2_sp2_25 C3 C2 N C1 0.000 5.0 2 -8GN const_20 C5 C6 C7 N1 180.000 10.0 2 -8GN const_sp2_sp2_1 N5 C17 N4 C16 0.000 5.0 2 -8GN sp2_sp2_13 N4 C17 N5 C14 0.000 5.0 2 -8GN sp2_sp2_29 C5 C4 N3 C14 0.000 5.0 2 -8GN const_31 C2 C3 C4 C5 0.000 10.0 2 -8GN const_25 H24 C5 C6 C7 180.000 10.0 2 -8GN const_34 H1 C3 C4 N3 0.000 10.0 2 -8GN other_tor_2 N7 C20 C18 C19 -90.000 10.0 1 -8GN const_sp2_sp2_6 C16 N4 N6 C19 180.000 5.0 2 -8GN const_22 H25 C6 C7 N1 0.000 10.0 2 -8GN sp2_sp2_17 C6 C7 N1 C8 0.000 5.0 2 -8GN sp2_sp3_9 C11 N1 C8 H3 -120.000 10.0 6 -8GN sp3_sp3_1 N1 C8 C9 C10 60.000 10.0 3 -8GN sp3_sp3_13 N2 C10 C9 C8 180.000 10.0 3 -8GN sp3_sp3_61 C11 C10 N2 C12 180.000 10.0 3 -8GN sp3_sp3_22 N2 C10 C11 N1 -60.000 10.0 3 -8GN sp2_sp3_1 C8 N1 C11 C10 0.000 10.0 6 -8GN sp3_sp3_49 H10 C12 N2 C13 180.000 10.0 3 +8GN sp2_sp2_1 C C1 N C2 180.000 5.0 2 +8GN sp2_sp3_1 N C1 C H27 0.000 20.0 6 +8GN sp3_sp3_1 H12 C13 N2 C12 180.000 10.0 3 +8GN sp2_sp2_2 N3 C14 C15 C16 180.000 5.0 1 +8GN sp2_sp2_3 C15 C16 N8 C21 180.000 5.0 2 +8GN sp2_sp2_4 C15 C14 N3 C4 180.000 5.0 2 +8GN sp2_sp2_5 C14 C15 C16 N8 180.000 5.0 1 +8GN sp2_sp2_6 N8 C16 N4 C17 180.000 5.0 1 +8GN sp2_sp2_7 C15 C16 N8 H20 0.000 5.0 2 +8GN const_0 C20 C18 C19 N6 180.000 0.0 1 +8GN sp3_sp3_2 N8 C21 C22 H18 180.000 10.0 3 +8GN sp2_sp3_2 C16 N8 C21 H17 -120.000 20.0 6 +8GN sp3_sp3_3 N8 C21 C23 C22 60.000 10.0 3 +8GN const_1 N5 C17 C18 C20 0.000 0.0 1 +8GN const_2 N C2 C3 C4 180.000 0.0 1 +8GN sp2_sp2_8 C7 C2 N C1 180.000 5.0 2 +8GN const_3 N C2 C7 N1 0.000 0.0 1 +8GN const_4 N5 C17 N4 C16 0.000 0.0 1 +8GN sp2_sp2_9 N4 C17 N5 C14 0.000 5.0 1 +8GN sp2_sp2_10 C3 C4 N3 C14 180.000 5.0 2 +8GN const_5 N3 C4 C5 C6 180.000 0.0 1 +8GN const_6 C4 C5 C6 C7 0.000 0.0 1 +8GN const_7 C2 C3 C4 N3 180.000 0.0 1 +8GN const_8 H16 C19 N6 N4 180.000 0.0 1 +8GN const_9 C16 N4 N6 C19 180.000 0.0 1 +8GN const_10 C5 C6 C7 N1 180.000 0.0 1 +8GN sp2_sp2_11 C2 C7 N1 C8 180.000 5.0 2 +8GN sp2_sp3_3 C11 N1 C8 C9 0.000 20.0 6 +8GN sp3_sp3_4 N1 C8 C9 C10 60.000 10.0 3 +8GN sp3_sp3_5 N2 C10 C9 C8 180.000 10.0 3 +8GN sp3_sp3_6 C9 C10 N2 C12 -60.000 10.0 3 +8GN sp3_sp3_7 N2 C10 C11 N1 -60.000 10.0 3 +8GN sp2_sp3_4 C8 N1 C11 C10 0.000 20.0 6 +8GN sp3_sp3_8 H9 C12 N2 C13 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -341,78 +411,119 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8GN chir_1 C10 N2 C11 C9 negative -8GN chir_2 C21 N8 C23 C22 both -8GN chir_3 N2 C10 C12 C13 both +8GN chir_1 C10 N2 C11 C9 negative +8GN chir_2 C21 N8 C23 C22 both +8GN chir_3 N2 C10 C12 C13 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8GN plan-1 C14 0.020 -8GN plan-1 C15 0.020 -8GN plan-1 C16 0.020 -8GN plan-1 C17 0.020 -8GN plan-1 C18 0.020 -8GN plan-1 C19 0.020 -8GN plan-1 C20 0.020 -8GN plan-1 H15 0.020 -8GN plan-1 H16 0.020 -8GN plan-1 N3 0.020 -8GN plan-1 N4 0.020 -8GN plan-1 N5 0.020 -8GN plan-1 N6 0.020 -8GN plan-1 N8 0.020 -8GN plan-2 C2 0.020 -8GN plan-2 C3 0.020 -8GN plan-2 C4 0.020 -8GN plan-2 C5 0.020 -8GN plan-2 C6 0.020 -8GN plan-2 C7 0.020 -8GN plan-2 H1 0.020 -8GN plan-2 H24 0.020 -8GN plan-2 H25 0.020 -8GN plan-2 N 0.020 -8GN plan-2 N1 0.020 -8GN plan-2 N3 0.020 -8GN plan-3 C 0.020 -8GN plan-3 C1 0.020 -8GN plan-3 N 0.020 -8GN plan-3 O 0.020 -8GN plan-4 C16 0.020 -8GN plan-4 C21 0.020 -8GN plan-4 H20 0.020 -8GN plan-4 N8 0.020 -8GN plan-5 C14 0.020 -8GN plan-5 C4 0.020 -8GN plan-5 H23 0.020 -8GN plan-5 N3 0.020 -8GN plan-6 C1 0.020 -8GN plan-6 C2 0.020 -8GN plan-6 H26 0.020 -8GN plan-6 N 0.020 -8GN plan-7 C11 0.020 -8GN plan-7 C7 0.020 -8GN plan-7 C8 0.020 -8GN plan-7 N1 0.020 +8GN plan-1 C16 0.020 +8GN plan-1 C17 0.020 +8GN plan-1 C18 0.020 +8GN plan-1 C19 0.020 +8GN plan-1 C20 0.020 +8GN plan-1 H16 0.020 +8GN plan-1 N4 0.020 +8GN plan-1 N5 0.020 +8GN plan-1 N6 0.020 +8GN plan-2 C2 0.020 +8GN plan-2 C3 0.020 +8GN plan-2 C4 0.020 +8GN plan-2 C5 0.020 +8GN plan-2 C6 0.020 +8GN plan-2 C7 0.020 +8GN plan-2 H1 0.020 +8GN plan-2 H24 0.020 +8GN plan-2 H25 0.020 +8GN plan-2 N 0.020 +8GN plan-2 N1 0.020 +8GN plan-2 N3 0.020 +8GN plan-3 C 0.020 +8GN plan-3 C1 0.020 +8GN plan-3 N 0.020 +8GN plan-3 O 0.020 +8GN plan-4 C14 0.020 +8GN plan-4 C15 0.020 +8GN plan-4 N3 0.020 +8GN plan-4 N5 0.020 +8GN plan-5 C14 0.020 +8GN plan-5 C15 0.020 +8GN plan-5 C16 0.020 +8GN plan-5 H15 0.020 +8GN plan-6 C15 0.020 +8GN plan-6 C16 0.020 +8GN plan-6 N4 0.020 +8GN plan-6 N8 0.020 +8GN plan-7 C16 0.020 +8GN plan-7 C21 0.020 +8GN plan-7 H20 0.020 +8GN plan-7 N8 0.020 +8GN plan-8 C14 0.020 +8GN plan-8 C4 0.020 +8GN plan-8 H23 0.020 +8GN plan-8 N3 0.020 +8GN plan-9 C1 0.020 +8GN plan-9 C2 0.020 +8GN plan-9 H26 0.020 +8GN plan-9 N 0.020 +8GN plan-10 C11 0.020 +8GN plan-10 C7 0.020 +8GN plan-10 C8 0.020 +8GN plan-10 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8GN ring-1 C14 NO +8GN ring-1 C15 NO +8GN ring-1 C16 NO +8GN ring-1 N4 NO +8GN ring-1 C17 NO +8GN ring-1 N5 NO +8GN ring-2 N6 YES +8GN ring-2 C19 YES +8GN ring-2 C18 YES +8GN ring-2 N4 YES +8GN ring-2 C17 YES +8GN ring-3 C21 NO +8GN ring-3 C22 NO +8GN ring-3 C23 NO +8GN ring-4 C2 YES +8GN ring-4 C3 YES +8GN ring-4 C7 YES +8GN ring-4 C4 YES +8GN ring-4 C5 YES +8GN ring-4 C6 YES +8GN ring-5 C8 NO +8GN ring-5 C9 NO +8GN ring-5 C10 NO +8GN ring-5 C11 NO +8GN ring-5 N1 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8GN InChI InChI 1.03 InChI=1S/C24H29N9O/c1-15(34)27-20-10-18(6-7-21(20)32-9-8-19(14-32)31(2)3)28-22-11-23(29-17-4-5-17)33-24(30-22)16(12-25)13-26-33/h6-7,10-11,13,17,19,29H,4-5,8-9,14H2,1-3H3,(H,27,34)(H,28,30)/t19-/m1/s1 -8GN InChIKey InChI 1.03 PAKOVKWPBKKYGI-LJQANCHMSA-N -8GN SMILES_CANONICAL CACTVS 3.385 CN(C)[C@@H]1CCN(C1)c2ccc(Nc3cc(NC4CC4)n5ncc(C#N)c5n3)cc2NC(C)=O -8GN SMILES CACTVS 3.385 CN(C)[CH]1CCN(C1)c2ccc(Nc3cc(NC4CC4)n5ncc(C#N)c5n3)cc2NC(C)=O -8GN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC(=O)Nc1cc(ccc1N2CC[C@H](C2)N(C)C)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5 -8GN SMILES "OpenEye OEToolkits" 2.0.6 CC(=O)Nc1cc(ccc1N2CCC(C2)N(C)C)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5 +8GN InChI InChI 1.03 "InChI=1S/C24H29N9O/c1-15(34)27-20-10-18(6-7-21(20)32-9-8-19(14-32)31(2)3)28-22-11-23(29-17-4-5-17)33-24(30-22)16(12-25)13-26-33/h6-7,10-11,13,17,19,29H,4-5,8-9,14H2,1-3H3,(H,27,34)(H,28,30)/t19-/m1/s1" +8GN InChIKey InChI 1.03 PAKOVKWPBKKYGI-LJQANCHMSA-N +8GN SMILES_CANONICAL CACTVS 3.385 "CN(C)[C@@H]1CCN(C1)c2ccc(Nc3cc(NC4CC4)n5ncc(C#N)c5n3)cc2NC(C)=O" +8GN SMILES CACTVS 3.385 "CN(C)[CH]1CCN(C1)c2ccc(Nc3cc(NC4CC4)n5ncc(C#N)c5n3)cc2NC(C)=O" +8GN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1cc(ccc1N2CC[C@H](C2)N(C)C)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5" +8GN SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1cc(ccc1N2CCC(C2)N(C)C)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8GN acedrg 243 "dictionary generator" -8GN acedrg_database 11 "data source" -8GN rdkit 2017.03.2 "Chemoinformatics tool" -8GN refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8GN acedrg 326 "dictionary generator" +8GN acedrg_database 12 "data source" +8GN rdkit 2023.03.3 "Chemoinformatics tool" +8GN servalcat 0.4.120 'optimization tool' diff --git a/8/8GQ.cif b/8/8GQ.cif index 40bc7b674..8310e5253 100644 --- a/8/8GQ.cif +++ b/8/8GQ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,156 +7,224 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8GQ 8GQ "pyrazolo-pyrimidine macrocycle" NON-POLYMER 61 36 . -# +8GQ 8GQ "pyrazolo-pyrimidine macrocycle" NON-POLYMER 61 36 . + data_comp_8GQ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8GQ C1 C CR6 0 4.762 -2.835 -11.865 -8GQ C2 C CR16 0 5.315 -2.267 -13.023 -8GQ C3 C CR6 0 4.949 -2.703 -14.279 -8GQ N6 N NH1 0 5.160 -2.390 -10.573 -8GQ C7 C CH2 0 1.551 -5.190 -14.664 -8GQ C8 C CR6 0 2.354 -4.815 -15.876 -8GQ C9 C CH2 0 6.684 -1.508 -15.550 -8GQ C10 C C1 0 7.830 -2.393 -15.208 -8GQ C11 C C1 0 9.081 -2.020 -15.057 -8GQ C12 C CH2 0 10.230 -2.885 -14.683 -8GQ C13 C CH1 0 11.413 -3.204 -12.551 -8GQ C14 C CH2 0 12.318 -2.455 -11.589 -8GQ C15 C CH1 0 11.342 -1.642 -10.727 -8GQ C16 C CH2 0 10.295 -3.639 -11.613 -8GQ C19 C CR6 0 6.403 -2.056 -10.128 -8GQ C20 C CR56 0 7.802 -0.927 -8.532 -8GQ C21 C CR5 0 7.580 -0.158 -7.402 -8GQ C22 C CR15 0 6.195 -0.098 -7.263 -8GQ C24 C CH2 0 11.149 -0.218 -11.223 -8GQ N5 N NSP 0 9.363 0.952 -5.923 -8GQ C23 C CSP 0 8.566 0.435 -6.571 -8GQ N4 N NRD5 0 5.572 -0.768 -8.218 -8GQ N2 N NT 0 6.566 -1.278 -8.998 -8GQ C18 C CR16 0 7.595 -2.460 -10.754 -8GQ N3 N NRD6 0 8.982 -1.284 -9.089 -8GQ C17 C CR6 0 8.873 -2.050 -10.203 -8GQ N1 N NR5 0 10.092 -2.426 -10.815 -8GQ O3 O OH1 0 10.659 0.648 -10.212 -8GQ O2 O O2 0 10.967 -2.331 -13.583 -8GQ O1 O O2 0 5.433 -2.217 -15.470 -8GQ C4 C CR66 0 3.974 -3.728 -14.395 -8GQ N N NR6 0 3.548 -4.203 -15.656 -8GQ O O O 0 1.959 -5.044 -17.022 -8GQ C6 C CH2 0 2.374 -5.378 -13.397 -8GQ C5 C CR66 0 3.406 -4.294 -13.244 -8GQ C C CR16 0 3.806 -3.842 -11.989 -8GQ H1 H H 0 5.971 -1.585 -12.936 -8GQ H2 H H 0 4.510 -2.325 -9.984 -8GQ H3 H H 0 0.891 -4.496 -14.508 -8GQ H4 H H 0 1.076 -6.013 -14.855 -8GQ H5 H H 0 6.798 -1.170 -16.461 -8GQ H6 H H 0 6.666 -0.738 -14.946 -8GQ H7 H H 0 7.638 -3.312 -15.098 -8GQ H8 H H 0 9.272 -1.105 -15.201 -8GQ H9 H H 0 10.820 -2.979 -15.435 -8GQ H10 H H 0 9.911 -3.760 -14.447 -8GQ H11 H H 0 11.869 -3.992 -12.934 -8GQ H12 H H 0 12.837 -3.082 -11.029 -8GQ H13 H H 0 12.944 -1.865 -12.075 -8GQ H14 H H 0 11.667 -1.613 -9.801 -8GQ H15 H H 0 10.578 -4.392 -11.054 -8GQ H16 H H 0 9.496 -3.892 -12.117 -8GQ H17 H H 0 5.744 0.362 -6.575 -8GQ H18 H H 0 10.517 -0.220 -11.974 -8GQ H19 H H 0 12.006 0.133 -11.548 -8GQ H20 H H 0 7.569 -2.987 -11.529 -8GQ H21 H H 0 10.471 1.401 -10.554 -8GQ H22 H H 0 4.089 -4.128 -16.345 -8GQ H23 H H 0 2.816 -6.244 -13.427 -8GQ H24 H H 0 1.782 -5.372 -12.625 -8GQ H25 H H 0 3.424 -4.226 -11.214 +8GQ C1 C1 C CR6 0 4.810 -2.905 -11.951 +8GQ C2 C2 C CR16 0 5.514 -2.690 -13.138 +8GQ C3 C3 C CR6 0 5.028 -3.121 -14.371 +8GQ N6 N1 N NH1 0 5.291 -2.485 -10.667 +8GQ C7 C4 C CH2 0 1.121 -4.789 -14.590 +8GQ C8 C5 C CR6 0 2.050 -4.845 -15.767 +8GQ C9 C6 C CH2 0 6.772 -2.164 -15.879 +8GQ C10 C7 C C1 0 8.029 -2.875 -15.501 +8GQ C11 C8 C C1 0 9.216 -2.303 -15.276 +8GQ C12 C9 C CH2 0 10.488 -2.983 -14.836 +8GQ C13 C10 C CH1 0 11.631 -3.013 -12.565 +8GQ C14 C11 C CH2 0 12.458 -2.056 -11.715 +8GQ C15 C12 C CH1 0 11.452 -1.396 -10.736 +8GQ C16 C13 C CH2 0 10.622 -3.514 -11.536 +8GQ C19 C14 C CR6 0 6.537 -2.178 -10.155 +8GQ C20 C15 C CR56 0 7.781 -1.068 -8.447 +8GQ C21 C16 C CR5 0 7.502 -0.356 -7.274 +8GQ C22 C17 C CR15 0 6.148 -0.338 -7.135 +8GQ C24 C18 C CH2 0 11.096 0.058 -11.060 +8GQ N5 N2 N NSP 0 9.240 0.694 -5.708 +8GQ C23 C19 C CSP 0 8.466 0.226 -6.406 +8GQ N4 N3 N N20 0 5.572 -0.992 -8.152 +8GQ N2 N4 N NH0 0 6.581 -1.447 -8.978 +8GQ C18 C20 C CR16 0 7.752 -2.536 -10.719 +8GQ N3 N5 N N20 0 8.966 -1.365 -9.033 +8GQ C17 C21 C CR6 0 8.960 -2.042 -10.187 +8GQ N1 N6 N NH0 0 10.269 -2.313 -10.760 +8GQ O3 O1 O OH1 0 10.576 0.731 -9.922 +8GQ O2 O2 O O2 0 11.033 -2.327 -13.665 +8GQ O1 O3 O O 0 5.598 -2.976 -15.615 +8GQ C4 C22 C CR66 0 3.804 -3.825 -14.389 +8GQ N N7 N NH1 0 3.276 -4.294 -15.600 +8GQ O O4 O O 0 1.707 -5.325 -16.850 +8GQ C6 C23 C CH2 0 1.794 -4.823 -13.230 +8GQ C5 C24 C CR66 0 3.097 -4.063 -13.203 +8GQ C C25 C CR16 0 3.614 -3.614 -12.003 +8GQ H1 H1 H H 0 6.321 -2.213 -13.106 +8GQ H2 H2 H H 0 4.657 -2.390 -10.069 +8GQ H3 H3 H H 0 0.507 -5.540 -14.651 +8GQ H4 H4 H H 0 0.595 -3.974 -14.656 +8GQ H5 H5 H H 0 6.712 -1.323 -15.381 +8GQ H6 H6 H H 0 6.805 -1.944 -16.832 +8GQ H7 H7 H H 0 7.974 -3.801 -15.418 +8GQ H8 H8 H H 0 9.273 -1.362 -15.407 +8GQ H9 H9 H H 0 11.149 -2.953 -15.555 +8GQ H10 H10 H H 0 10.316 -3.926 -14.638 +8GQ H11 H11 H H 0 12.187 -3.777 -12.893 +8GQ H12 H12 H H 0 12.891 -1.390 -12.274 +8GQ H13 H13 H H 0 13.144 -2.537 -11.222 +8GQ H14 H14 H H 0 11.841 -1.387 -9.827 +8GQ H15 H15 H H 0 11.020 -4.199 -10.963 +8GQ H16 H16 H H 0 9.847 -3.900 -11.981 +8GQ H17 H17 H H 0 5.679 0.076 -6.425 +8GQ H18 H18 H H 0 10.425 0.083 -11.779 +8GQ H19 H19 H H 0 11.894 0.542 -11.373 +8GQ H20 H20 H H 0 7.772 -3.121 -11.450 +8GQ H21 H21 H H 0 10.389 1.530 -10.129 +8GQ H22 H22 H H 0 3.771 -4.229 -16.307 +8GQ H23 H23 H H 0 1.959 -5.749 -12.980 +8GQ H24 H24 H H 0 1.187 -4.448 -12.567 +8GQ H25 H25 H H 0 3.136 -3.777 -11.211 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8GQ C1 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(NC[6]H){1|C<3>,1|C<4>,1|O<2>} +8GQ C2 C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +8GQ C3 C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(OC){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +8GQ N6 N(C[6]N[5a,6]C[6])(C[6a]C[6a]2)(H) +8GQ C7 C[6](C[6]C[6,6a]HH)(C[6]N[6]O)(H)2{1|H<1>,2|C<3>} +8GQ C8 C[6](N[6]C[6,6a]H)(C[6]C[6]HH)(O){2|C<3>,2|H<1>} +8GQ C9 C(OC[6a])(CCH)(H)2 +8GQ C10 C(CHHO)(CCH)(H) +8GQ C11 C(CHHO)(CCH)(H) +8GQ C12 C(OC[5])(CCH)(H)2 +8GQ C13 C[5](C[5]C[5]HH)(C[5]N[5]HH)(OC)(H){1|C<3>,1|C<4>,1|H<1>} +8GQ C14 C[5](C[5]C[5]HO)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>} +8GQ C15 C[5](N[5]C[5]C[6])(C[5]C[5]HH)(CHHO)(H){1|C<3>,1|N<2>,1|O<2>,3|H<1>} +8GQ C16 C[5](N[5]C[5]C[6])(C[5]C[5]HO)(H)2{1|C<3>,1|C<4>,1|N<2>,3|H<1>} +8GQ C19 C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(NC[6a]H){1|N<2>,1|N<3>,2|C<3>} +8GQ C20 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]){1|C<3>,1|H<1>,2|N<3>} +8GQ C21 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)(CN){2|C<3>} +8GQ C22 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(H){1|C<3>,1|N<2>} +8GQ C24 C(C[5]C[5]N[5]H)(OH)(H)2 +8GQ N5 N(CC[5a]) +8GQ C23 C(C[5a]C[5a,6]C[5a])(N) +8GQ N4 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|C<3>,1|N<2>,1|N<3>} +8GQ N2 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]N){1|C<2>,1|C<3>,2|H<1>} +8GQ C18 C[6](C[6]N[5]N[6])(C[6]N[5a,6]N)(H){1|C<3>,1|N<2>,2|C<4>} +8GQ N3 N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]N[5]){1|C<2>,1|H<1>,1|N<2>,2|C<3>,2|C<4>} +8GQ C17 C[6](N[6]C[5a,6])(C[6]C[6]H)(N[5]C[5]2){1|C<3>,2|N<3>,3|C<4>,3|H<1>} +8GQ N1 N[5](C[6]C[6]N[6])(C[5]C[5]CH)(C[5]C[5]HH){1|O<2>,2|C<3>,4|H<1>} +8GQ O3 O(CC[5]HH)(H) +8GQ O2 O(C[5]C[5]2H)(CCHH) +8GQ O1 O(C[6a]C[6,6a]C[6a])(CCHH) +8GQ C4 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]O)(N[6]C[6]H){1|C<3>,1|C<4>,1|O<1>,4|H<1>} +8GQ N N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>} +8GQ O O(C[6]C[6]N[6]) +8GQ C6 C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(H)2{1|H<1>,1|N<3>,1|O<1>,2|C<3>} +8GQ C5 C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(C[6]C[6]HH){1|N<3>,1|O<2>,2|C<3>,3|H<1>} +8GQ C C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|N<3>,3|H<1>} +8GQ H1 H(C[6a]C[6a]2) +8GQ H2 H(NC[6a]C[6]) +8GQ H3 H(C[6]C[6]2H) +8GQ H4 H(C[6]C[6]2H) +8GQ H5 H(CCHO) +8GQ H6 H(CCHO) +8GQ H7 H(CCC) +8GQ H8 H(CCC) +8GQ H9 H(CCHO) +8GQ H10 H(CCHO) +8GQ H11 H(C[5]C[5]2O) +8GQ H12 H(C[5]C[5]2H) +8GQ H13 H(C[5]C[5]2H) +8GQ H14 H(C[5]C[5]N[5]C) +8GQ H15 H(C[5]C[5]N[5]H) +8GQ H16 H(C[5]C[5]N[5]H) +8GQ H17 H(C[5a]C[5a]N[5a]) +8GQ H18 H(CC[5]HO) +8GQ H19 H(CC[5]HO) +8GQ H20 H(C[6]C[6]2) +8GQ H21 H(OC) +8GQ H22 H(N[6]C[6,6a]C[6]) +8GQ H23 H(C[6]C[6,6a]C[6]H) +8GQ H24 H(C[6]C[6,6a]C[6]H) +8GQ H25 H(C[6a]C[6,6a]C[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8GQ C8 O DOUBLE n 1.233 0.0100 1.233 0.0100 -8GQ C9 O1 SINGLE n 1.434 0.0108 1.434 0.0108 -8GQ C9 C10 SINGLE n 1.485 0.0116 1.485 0.0116 -8GQ C8 N SINGLE n 1.350 0.0155 1.350 0.0155 -8GQ C7 C8 SINGLE n 1.497 0.0100 1.497 0.0100 -8GQ C3 O1 SINGLE n 1.366 0.0105 1.366 0.0105 -8GQ C4 N SINGLE n 1.409 0.0100 1.409 0.0100 -8GQ C10 C11 DOUBLE n 1.313 0.0108 1.313 0.0108 -8GQ C11 C12 SINGLE n 1.485 0.0115 1.485 0.0115 -8GQ C12 O2 SINGLE n 1.433 0.0100 1.433 0.0100 -8GQ C7 C6 SINGLE n 1.507 0.0200 1.507 0.0200 -8GQ C3 C4 SINGLE y 1.404 0.0134 1.404 0.0134 -8GQ C2 C3 DOUBLE y 1.369 0.0112 1.369 0.0112 -8GQ C4 C5 DOUBLE y 1.399 0.0100 1.399 0.0100 -8GQ C13 O2 SINGLE n 1.421 0.0102 1.421 0.0102 -8GQ C1 C2 SINGLE y 1.395 0.0130 1.395 0.0130 -8GQ C6 C5 SINGLE n 1.502 0.0100 1.502 0.0100 -8GQ C5 C SINGLE y 1.391 0.0100 1.391 0.0100 -8GQ C13 C16 SINGLE n 1.525 0.0138 1.525 0.0138 -8GQ C13 C14 SINGLE n 1.521 0.0137 1.521 0.0137 -8GQ C16 N1 SINGLE n 1.463 0.0100 1.463 0.0100 -8GQ C1 C DOUBLE y 1.392 0.0100 1.392 0.0100 -8GQ C1 N6 SINGLE n 1.420 0.0105 1.420 0.0105 -8GQ C14 C15 SINGLE n 1.532 0.0100 1.532 0.0100 -8GQ C15 N1 SINGLE n 1.467 0.0141 1.467 0.0141 -8GQ C17 N1 SINGLE n 1.388 0.0200 1.388 0.0200 -8GQ C18 C17 SINGLE y 1.430 0.0200 1.430 0.0200 -8GQ C19 C18 DOUBLE y 1.398 0.0160 1.398 0.0160 -8GQ N6 C19 SINGLE n 1.350 0.0162 1.350 0.0162 -8GQ C15 C24 SINGLE n 1.517 0.0100 1.517 0.0100 -8GQ C24 O3 SINGLE n 1.419 0.0100 1.419 0.0100 -8GQ N3 C17 DOUBLE y 1.327 0.0200 1.327 0.0200 -8GQ C19 N2 SINGLE y 1.379 0.0122 1.379 0.0122 -8GQ C20 N3 SINGLE y 1.345 0.0116 1.345 0.0116 -8GQ C20 N2 SINGLE y 1.372 0.0113 1.372 0.0113 -8GQ N4 N2 SINGLE y 1.366 0.0181 1.366 0.0181 -8GQ C20 C21 DOUBLE y 1.399 0.0200 1.399 0.0200 -8GQ C22 N4 DOUBLE y 1.315 0.0104 1.315 0.0104 -8GQ C21 C22 SINGLE y 1.371 0.0200 1.371 0.0200 -8GQ C21 C23 SINGLE n 1.420 0.0100 1.420 0.0100 -8GQ N5 C23 TRIPLE n 1.149 0.0200 1.149 0.0200 -8GQ C2 H1 SINGLE n 1.082 0.0130 0.951 0.0100 -8GQ N6 H2 SINGLE n 1.016 0.0100 0.879 0.0200 -8GQ C7 H3 SINGLE n 1.089 0.0100 0.970 0.0136 -8GQ C7 H4 SINGLE n 1.089 0.0100 0.970 0.0136 -8GQ C9 H5 SINGLE n 1.089 0.0100 0.979 0.0114 -8GQ C9 H6 SINGLE n 1.089 0.0100 0.979 0.0114 -8GQ C10 H7 SINGLE n 1.082 0.0130 0.945 0.0200 -8GQ C11 H8 SINGLE n 1.082 0.0130 0.945 0.0200 -8GQ C12 H9 SINGLE n 1.089 0.0100 0.960 0.0123 -8GQ C12 H10 SINGLE n 1.089 0.0100 0.960 0.0123 -8GQ C13 H11 SINGLE n 1.089 0.0100 0.988 0.0200 -8GQ C14 H12 SINGLE n 1.089 0.0100 0.988 0.0100 -8GQ C14 H13 SINGLE n 1.089 0.0100 0.988 0.0100 -8GQ C15 H14 SINGLE n 1.089 0.0100 0.982 0.0200 -8GQ C16 H15 SINGLE n 1.089 0.0100 0.980 0.0135 -8GQ C16 H16 SINGLE n 1.089 0.0100 0.980 0.0135 -8GQ C22 H17 SINGLE n 1.082 0.0130 0.943 0.0179 -8GQ C24 H18 SINGLE n 1.089 0.0100 0.982 0.0184 -8GQ C24 H19 SINGLE n 1.089 0.0100 0.982 0.0184 -8GQ C18 H20 SINGLE n 1.082 0.0130 0.941 0.0156 -8GQ O3 H21 SINGLE n 0.970 0.0120 0.848 0.0200 -8GQ N H22 SINGLE n 1.016 0.0100 0.880 0.0200 -8GQ C6 H23 SINGLE n 1.089 0.0100 0.973 0.0100 -8GQ C6 H24 SINGLE n 1.089 0.0100 0.973 0.0100 -8GQ C H25 SINGLE n 1.082 0.0130 0.945 0.0200 +8GQ C8 O DOUBLE n 1.233 0.0100 1.233 0.0100 +8GQ C9 O1 SINGLE n 1.435 0.0157 1.435 0.0157 +8GQ C9 C10 SINGLE n 1.486 0.0153 1.486 0.0153 +8GQ C8 N SINGLE n 1.349 0.0125 1.349 0.0125 +8GQ C7 C8 SINGLE n 1.497 0.0100 1.497 0.0100 +8GQ C3 O1 SINGLE n 1.366 0.0100 1.366 0.0100 +8GQ C4 N SINGLE n 1.393 0.0187 1.393 0.0187 +8GQ C10 C11 DOUBLE n 1.320 0.0200 1.320 0.0200 +8GQ C11 C12 SINGLE n 1.500 0.0183 1.500 0.0183 +8GQ C12 O2 SINGLE n 1.443 0.0101 1.443 0.0101 +8GQ C7 C6 SINGLE n 1.504 0.0200 1.504 0.0200 +8GQ C3 C4 SINGLE y 1.412 0.0128 1.412 0.0128 +8GQ C2 C3 DOUBLE y 1.383 0.0130 1.383 0.0130 +8GQ C4 C5 DOUBLE y 1.401 0.0100 1.401 0.0100 +8GQ C13 O2 SINGLE n 1.421 0.0103 1.421 0.0103 +8GQ C1 C2 SINGLE y 1.392 0.0100 1.392 0.0100 +8GQ C6 C5 SINGLE n 1.503 0.0100 1.503 0.0100 +8GQ C5 C SINGLE y 1.382 0.0100 1.382 0.0100 +8GQ C13 C16 SINGLE n 1.527 0.0108 1.527 0.0108 +8GQ C13 C14 SINGLE n 1.525 0.0100 1.525 0.0100 +8GQ C16 N1 SINGLE n 1.464 0.0111 1.464 0.0111 +8GQ C1 C DOUBLE y 1.389 0.0109 1.389 0.0109 +8GQ C1 N6 SINGLE n 1.419 0.0131 1.419 0.0131 +8GQ C14 C15 SINGLE n 1.528 0.0200 1.528 0.0200 +8GQ C15 N1 SINGLE n 1.470 0.0155 1.470 0.0155 +8GQ C17 N1 SINGLE n 1.405 0.0187 1.405 0.0187 +8GQ C18 C17 SINGLE n 1.384 0.0200 1.384 0.0200 +8GQ C19 C18 DOUBLE n 1.378 0.0162 1.378 0.0162 +8GQ N6 C19 SINGLE n 1.356 0.0179 1.356 0.0179 +8GQ C15 C24 SINGLE n 1.506 0.0200 1.506 0.0200 +8GQ C24 O3 SINGLE n 1.420 0.0103 1.420 0.0103 +8GQ N3 C17 DOUBLE n 1.330 0.0100 1.330 0.0100 +8GQ C19 N2 SINGLE n 1.382 0.0100 1.382 0.0100 +8GQ C20 N3 SINGLE n 1.350 0.0100 1.350 0.0100 +8GQ C20 N2 SINGLE y 1.361 0.0194 1.361 0.0194 +8GQ N4 N2 SINGLE y 1.380 0.0124 1.380 0.0124 +8GQ C20 C21 DOUBLE y 1.403 0.0200 1.403 0.0200 +8GQ C22 N4 DOUBLE y 1.336 0.0200 1.336 0.0200 +8GQ C21 C22 SINGLE y 1.361 0.0187 1.361 0.0187 +8GQ C21 C23 SINGLE n 1.421 0.0100 1.421 0.0100 +8GQ N5 C23 TRIPLE n 1.143 0.0100 1.143 0.0100 +8GQ C2 H1 SINGLE n 1.085 0.0150 0.943 0.0186 +8GQ N6 H2 SINGLE n 1.013 0.0120 0.873 0.0200 +8GQ C7 H3 SINGLE n 1.092 0.0100 0.972 0.0119 +8GQ C7 H4 SINGLE n 1.092 0.0100 0.972 0.0119 +8GQ C9 H5 SINGLE n 1.092 0.0100 0.979 0.0199 +8GQ C9 H6 SINGLE n 1.092 0.0100 0.979 0.0199 +8GQ C10 H7 SINGLE n 1.085 0.0150 0.931 0.0133 +8GQ C11 H8 SINGLE n 1.085 0.0150 0.950 0.0200 +8GQ C12 H9 SINGLE n 1.092 0.0100 0.978 0.0122 +8GQ C12 H10 SINGLE n 1.092 0.0100 0.978 0.0122 +8GQ C13 H11 SINGLE n 1.092 0.0100 1.000 0.0100 +8GQ C14 H12 SINGLE n 1.092 0.0100 0.971 0.0105 +8GQ C14 H13 SINGLE n 1.092 0.0100 0.971 0.0105 +8GQ C15 H14 SINGLE n 1.092 0.0100 0.989 0.0162 +8GQ C16 H15 SINGLE n 1.092 0.0100 0.976 0.0146 +8GQ C16 H16 SINGLE n 1.092 0.0100 0.976 0.0146 +8GQ C22 H17 SINGLE n 1.085 0.0150 0.946 0.0200 +8GQ C24 H18 SINGLE n 1.092 0.0100 0.984 0.0155 +8GQ C24 H19 SINGLE n 1.092 0.0100 0.984 0.0155 +8GQ C18 H20 SINGLE n 1.085 0.0150 0.942 0.0196 +8GQ O3 H21 SINGLE n 0.972 0.0180 0.846 0.0200 +8GQ N H22 SINGLE n 1.013 0.0120 0.864 0.0200 +8GQ C6 H23 SINGLE n 1.092 0.0100 0.974 0.0100 +8GQ C6 H24 SINGLE n 1.092 0.0100 0.974 0.0100 +8GQ C H25 SINGLE n 1.085 0.0150 0.940 0.0101 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -165,123 +232,124 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8GQ C2 C1 C 119.800 2.37 -8GQ C2 C1 N6 119.842 2.62 -8GQ C C1 N6 120.359 2.92 -8GQ C3 C2 C1 120.384 1.50 -8GQ C3 C2 H1 119.697 1.50 -8GQ C1 C2 H1 119.919 1.50 -8GQ O1 C3 C4 115.575 1.50 -8GQ O1 C3 C2 124.963 1.50 -8GQ C4 C3 C2 119.461 1.50 -8GQ C1 N6 C19 126.474 2.64 -8GQ C1 N6 H2 116.759 2.79 -8GQ C19 N6 H2 116.767 2.17 -8GQ C8 C7 C6 113.513 1.50 -8GQ C8 C7 H3 108.574 1.50 -8GQ C8 C7 H4 108.574 1.50 -8GQ C6 C7 H3 109.032 1.50 -8GQ C6 C7 H4 109.032 1.50 -8GQ H3 C7 H4 107.965 1.50 -8GQ O C8 N 121.142 1.50 -8GQ O C8 C7 122.557 1.50 -8GQ N C8 C7 116.301 1.50 -8GQ O1 C9 C10 108.278 2.13 -8GQ O1 C9 H5 109.511 1.50 -8GQ O1 C9 H6 109.511 1.50 -8GQ C10 C9 H5 109.948 1.50 -8GQ C10 C9 H6 109.948 1.50 -8GQ H5 C9 H6 108.471 1.50 -8GQ C9 C10 C11 126.554 1.50 -8GQ C9 C10 H7 116.340 1.50 -8GQ C11 C10 H7 117.107 1.83 -8GQ C10 C11 C12 126.414 1.50 -8GQ C10 C11 H8 116.967 1.83 -8GQ C12 C11 H8 116.618 1.50 -8GQ C11 C12 O2 112.587 2.00 -8GQ C11 C12 H9 109.819 1.50 -8GQ C11 C12 H10 109.819 1.50 -8GQ O2 C12 H9 109.076 1.50 -8GQ O2 C12 H10 109.076 1.50 -8GQ H9 C12 H10 108.122 1.50 -8GQ O2 C13 C16 110.722 2.96 -8GQ O2 C13 C14 110.770 3.00 -8GQ O2 C13 H11 110.257 1.68 -8GQ C16 C13 C14 104.443 2.26 -8GQ C16 C13 H11 110.261 1.50 -8GQ C14 C13 H11 111.076 1.50 -8GQ C13 C14 C15 104.443 2.26 -8GQ C13 C14 H12 111.188 1.50 -8GQ C13 C14 H13 111.188 1.50 -8GQ C15 C14 H12 110.739 1.50 -8GQ C15 C14 H13 110.739 1.50 -8GQ H12 C14 H13 109.113 1.50 -8GQ C14 C15 N1 102.354 1.84 -8GQ C14 C15 C24 112.731 1.50 -8GQ C14 C15 H14 109.695 1.50 -8GQ N1 C15 C24 109.797 2.76 -8GQ N1 C15 H14 110.672 1.50 -8GQ C24 C15 H14 108.910 1.50 -8GQ C13 C16 N1 102.354 1.84 -8GQ C13 C16 H15 110.826 1.50 -8GQ C13 C16 H16 110.826 1.50 -8GQ N1 C16 H15 111.163 1.50 -8GQ N1 C16 H16 111.163 1.50 -8GQ H15 C16 H16 109.083 1.50 -8GQ C18 C19 N6 120.770 3.00 -8GQ C18 C19 N2 119.615 3.00 -8GQ N6 C19 N2 119.615 3.00 -8GQ N3 C20 N2 123.587 1.50 -8GQ N3 C20 C21 127.237 1.50 -8GQ N2 C20 C21 109.176 1.50 -8GQ C20 C21 C22 105.990 1.50 -8GQ C20 C21 C23 126.382 2.25 -8GQ C22 C21 C23 127.628 1.90 -8GQ N4 C22 C21 110.501 1.50 -8GQ N4 C22 H17 123.743 1.55 -8GQ C21 C22 H17 125.756 2.15 -8GQ C15 C24 O3 113.011 1.73 -8GQ C15 C24 H18 109.486 1.50 -8GQ C15 C24 H19 109.486 1.50 -8GQ O3 C24 H18 109.270 1.50 -8GQ O3 C24 H19 109.270 1.50 -8GQ H18 C24 H19 108.330 1.50 -8GQ C21 C23 N5 178.257 1.50 -8GQ N2 N4 C22 104.585 1.50 -8GQ C19 N2 C20 109.471 3.00 -8GQ C19 N2 N4 109.471 3.00 -8GQ C20 N2 N4 111.210 1.50 -8GQ C17 C18 C19 119.734 1.50 -8GQ C17 C18 H20 119.626 2.56 -8GQ C19 C18 H20 120.640 1.50 -8GQ C17 N3 C20 112.368 1.50 -8GQ N1 C17 C18 120.857 1.83 -8GQ N1 C17 N3 116.248 2.27 -8GQ C18 C17 N3 122.895 1.66 -8GQ C16 N1 C15 112.112 1.77 -8GQ C16 N1 C17 123.944 1.78 -8GQ C15 N1 C17 123.944 1.78 -8GQ C24 O3 H21 109.332 2.33 -8GQ C12 O2 C13 114.719 2.29 -8GQ C9 O1 C3 117.931 1.50 -8GQ N C4 C3 120.104 1.50 -8GQ N C4 C5 119.988 1.50 -8GQ C3 C4 C5 119.908 1.50 -8GQ C8 N C4 124.362 1.50 -8GQ C8 N H22 117.280 1.83 -8GQ C4 N H22 118.358 2.27 -8GQ C7 C6 C5 111.063 1.50 -8GQ C7 C6 H23 109.329 1.50 -8GQ C7 C6 H24 109.329 1.50 -8GQ C5 C6 H23 109.423 1.50 -8GQ C5 C6 H24 109.423 1.50 -8GQ H23 C6 H24 107.825 1.50 -8GQ C4 C5 C6 119.789 1.79 -8GQ C4 C5 C 119.265 1.50 -8GQ C6 C5 C 120.947 1.75 -8GQ C5 C C1 121.182 1.51 -8GQ C5 C H25 119.169 1.50 -8GQ C1 C H25 119.649 1.50 +8GQ C2 C1 C 119.518 3.00 +8GQ C2 C1 N6 119.933 3.00 +8GQ C C1 N6 120.549 3.00 +8GQ C3 C2 C1 120.560 1.50 +8GQ C3 C2 H1 119.628 1.50 +8GQ C1 C2 H1 119.812 1.50 +8GQ O1 C3 C4 115.889 1.50 +8GQ O1 C3 C2 125.157 1.90 +8GQ C4 C3 C2 118.953 1.50 +8GQ C1 N6 C19 126.836 3.00 +8GQ C1 N6 H2 116.670 3.00 +8GQ C19 N6 H2 116.493 3.00 +8GQ C8 C7 C6 113.379 2.96 +8GQ C8 C7 H3 108.700 1.50 +8GQ C8 C7 H4 108.700 1.50 +8GQ C6 C7 H3 109.035 1.50 +8GQ C6 C7 H4 109.035 1.50 +8GQ H3 C7 H4 107.940 1.50 +8GQ O C8 N 121.305 1.50 +8GQ O C8 C7 122.438 1.50 +8GQ N C8 C7 116.257 1.50 +8GQ O1 C9 C10 108.903 3.00 +8GQ O1 C9 H5 109.980 1.50 +8GQ O1 C9 H6 109.980 1.50 +8GQ C10 C9 H5 109.672 1.50 +8GQ C10 C9 H6 109.672 1.50 +8GQ H5 C9 H6 108.484 1.50 +8GQ C9 C10 C11 125.596 2.97 +8GQ C9 C10 H7 116.848 1.50 +8GQ C11 C10 H7 117.556 2.92 +8GQ C10 C11 C12 125.019 3.00 +8GQ C10 C11 H8 116.970 2.92 +8GQ C12 C11 H8 118.011 3.00 +8GQ C11 C12 O2 112.155 3.00 +8GQ C11 C12 H9 110.328 3.00 +8GQ C11 C12 H10 110.328 3.00 +8GQ O2 C12 H9 109.131 1.50 +8GQ O2 C12 H10 109.131 1.50 +8GQ H9 C12 H10 107.574 3.00 +8GQ O2 C13 C16 112.485 3.00 +8GQ O2 C13 C14 111.144 3.00 +8GQ O2 C13 H11 110.191 2.23 +8GQ C16 C13 C14 103.455 2.00 +8GQ C16 C13 H11 109.932 1.50 +8GQ C14 C13 H11 111.516 1.50 +8GQ C13 C14 C15 105.457 1.50 +8GQ C13 C14 H12 111.003 1.50 +8GQ C13 C14 H13 111.003 1.50 +8GQ C15 C14 H12 110.649 1.50 +8GQ C15 C14 H13 110.649 1.50 +8GQ H12 C14 H13 109.056 1.50 +8GQ C14 C15 N1 102.927 1.50 +8GQ C14 C15 C24 113.993 3.00 +8GQ C14 C15 H14 109.499 1.75 +8GQ N1 C15 C24 111.687 1.50 +8GQ N1 C15 H14 109.550 1.50 +8GQ C24 C15 H14 107.052 3.00 +8GQ C13 C16 N1 102.532 3.00 +8GQ C13 C16 H15 110.742 1.50 +8GQ C13 C16 H16 110.742 1.50 +8GQ N1 C16 H15 111.157 1.50 +8GQ N1 C16 H16 111.157 1.50 +8GQ H15 C16 H16 108.667 1.50 +8GQ C18 C19 N6 122.514 3.00 +8GQ C18 C19 N2 119.878 3.00 +8GQ N6 C19 N2 117.608 3.00 +8GQ N3 C20 N2 121.219 3.00 +8GQ N3 C20 C21 131.148 3.00 +8GQ N2 C20 C21 107.633 1.50 +8GQ C20 C21 C22 107.494 3.00 +8GQ C20 C21 C23 125.493 3.00 +8GQ C22 C21 C23 127.013 3.00 +8GQ N4 C22 C21 109.593 3.00 +8GQ N4 C22 H17 124.881 1.50 +8GQ C21 C22 H17 125.526 3.00 +8GQ C15 C24 O3 112.439 3.00 +8GQ C15 C24 H18 110.011 1.50 +8GQ C15 C24 H19 110.011 1.50 +8GQ O3 C24 H18 109.281 1.50 +8GQ O3 C24 H19 109.281 1.50 +8GQ H18 C24 H19 108.261 1.50 +8GQ C21 C23 N5 180.000 3.00 +8GQ N2 N4 C22 106.359 3.00 +8GQ C19 N2 C20 120.787 3.00 +8GQ C19 N2 N4 130.292 3.00 +8GQ C20 N2 N4 108.921 2.28 +8GQ C17 C18 C19 119.907 2.73 +8GQ C17 C18 H20 119.539 3.00 +8GQ C19 C18 H20 120.555 1.50 +8GQ C17 N3 C20 116.327 1.50 +8GQ N1 C17 C18 121.679 3.00 +8GQ N1 C17 N3 116.438 3.00 +8GQ C18 C17 N3 121.883 1.50 +8GQ C16 N1 C15 112.194 3.00 +8GQ C16 N1 C17 123.903 3.00 +8GQ C15 N1 C17 123.903 3.00 +8GQ C24 O3 H21 109.429 3.00 +8GQ C12 O2 C13 114.397 3.00 +8GQ C9 O1 C3 118.197 1.59 +8GQ N C4 C3 120.093 1.50 +8GQ N C4 C5 119.400 1.50 +8GQ C3 C4 C5 120.507 1.50 +8GQ C8 N C4 124.388 2.54 +8GQ C8 N H22 117.256 3.00 +8GQ C4 N H22 118.360 3.00 +8GQ C7 C6 C5 110.993 1.50 +8GQ C7 C6 H23 109.383 1.50 +8GQ C7 C6 H24 109.383 1.50 +8GQ C5 C6 H23 109.487 1.50 +8GQ C5 C6 H24 109.487 1.50 +8GQ H23 C6 H24 107.822 2.06 +8GQ C4 C5 C6 119.780 3.00 +8GQ C4 C5 C 119.624 1.50 +8GQ C6 C5 C 120.596 3.00 +8GQ C5 C C1 120.838 1.58 +8GQ C5 C H25 119.397 1.50 +8GQ C1 C H25 119.765 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -292,45 +360,45 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8GQ const_sp2_sp2_7 N6 C1 C2 C3 180.000 5.0 2 -8GQ sp2_sp2_27 C2 C1 N6 C19 180.000 5.0 2 -8GQ const_34 C5 C C1 N6 180.000 10.0 2 -8GQ sp3_sp3_40 O2 C13 C14 C15 60.000 10.0 3 -8GQ sp3_sp3_4 O2 C13 C16 N1 -60.000 10.0 3 -8GQ sp3_sp3_34 C16 C13 O2 C12 180.000 10.0 3 -8GQ sp3_sp3_11 C13 C14 C15 C24 60.000 10.0 3 -8GQ sp3_sp3_46 C14 C15 C24 O3 180.000 10.0 3 -8GQ sp2_sp3_8 C16 N1 C15 C24 120.000 10.0 6 -8GQ sp2_sp3_1 C15 N1 C16 C13 0.000 10.0 6 -8GQ sp2_sp2_41 N6 C19 N2 C20 180.000 5.0 2 -8GQ sp2_sp2_2 C17 C18 C19 N6 180.000 5.0 2 -8GQ const_40 N3 C20 C21 C23 0.000 10.0 2 -8GQ const_sp2_sp2_1 N3 C20 N2 C19 0.000 5.0 2 -8GQ sp2_sp2_11 N2 C20 N3 C17 0.000 5.0 2 -8GQ const_31 C23 C21 C22 N4 180.000 10.0 2 -8GQ other_tor_1 N5 C23 C21 C20 90.000 10.0 1 -8GQ const_27 C21 C22 N4 N2 0.000 10.0 2 -8GQ sp3_sp3_55 C15 C24 O3 H21 180.000 10.0 3 -8GQ const_10 C1 C2 C3 O1 180.000 10.0 2 -8GQ const_26 C19 N2 N4 C22 180.000 10.0 2 -8GQ sp2_sp2_7 N1 C17 C18 C19 180.000 5.0 2 -8GQ sp2_sp2_10 N1 C17 N3 C20 180.000 5.0 2 -8GQ sp2_sp2_31 C18 C17 N1 C16 180.000 5.0 2 -8GQ sp2_sp2_21 C4 C3 O1 C9 180.000 5.0 2 -8GQ const_16 O1 C3 C4 N 0.000 10.0 2 -8GQ sp2_sp2_19 C3 C4 N C8 180.000 5.0 2 -8GQ const_17 N C4 C5 C6 0.000 10.0 2 -8GQ sp2_sp3_19 C4 C5 C6 C7 0.000 10.0 6 -8GQ const_21 C1 C C5 C4 0.000 10.0 2 -8GQ sp2_sp2_35 C18 C19 N6 C1 180.000 5.0 2 -8GQ sp3_sp3_25 C5 C6 C7 C8 180.000 10.0 3 -8GQ sp2_sp3_16 O C8 C7 C6 180.000 10.0 6 -8GQ sp2_sp2_15 O C8 N C4 180.000 5.0 2 -8GQ sp3_sp3_19 C10 C9 O1 C3 180.000 10.0 3 -8GQ sp2_sp3_26 C11 C10 C9 O1 120.000 10.0 6 -8GQ sp2_sp2_23 C9 C10 C11 C12 180.000 5.0 2 -8GQ sp2_sp3_32 C10 C11 C12 O2 120.000 10.0 6 -8GQ sp3_sp3_22 C11 C12 O2 C13 180.000 10.0 3 +8GQ const_0 N6 C1 C2 C3 180.000 0.0 1 +8GQ sp2_sp2_1 C2 C1 N6 C19 180.000 5.0 2 +8GQ const_1 C5 C C1 N6 180.000 0.0 1 +8GQ sp3_sp3_1 O2 C13 C14 C15 60.000 10.0 3 +8GQ sp3_sp3_2 O2 C13 C16 N1 -60.000 10.0 3 +8GQ sp3_sp3_3 C16 C13 O2 C12 180.000 10.0 3 +8GQ sp3_sp3_4 C13 C14 C15 C24 60.000 10.0 3 +8GQ sp3_sp3_5 C14 C15 C24 O3 180.000 10.0 3 +8GQ sp2_sp3_1 C16 N1 C15 C24 120.000 20.0 6 +8GQ sp2_sp3_2 C15 N1 C16 C13 0.000 20.0 6 +8GQ sp2_sp2_2 N6 C19 N2 C20 180.000 5.0 1 +8GQ sp2_sp2_3 C17 C18 C19 N6 180.000 5.0 1 +8GQ const_2 N3 C20 C21 C23 0.000 0.0 1 +8GQ const_3 N3 C20 N2 C19 0.000 0.0 1 +8GQ sp2_sp2_4 N2 C20 N3 C17 0.000 5.0 1 +8GQ const_4 C23 C21 C22 N4 180.000 0.0 1 +8GQ const_5 C21 C22 N4 N2 0.000 0.0 1 +8GQ sp3_sp3_6 C15 C24 O3 H21 180.000 10.0 3 +8GQ const_6 C1 C2 C3 O1 180.000 0.0 1 +8GQ const_7 C19 N2 N4 C22 180.000 0.0 1 +8GQ sp2_sp2_5 N1 C17 C18 C19 180.000 5.0 1 +8GQ sp2_sp2_6 N1 C17 N3 C20 180.000 5.0 1 +8GQ sp2_sp2_7 C18 C17 N1 C16 180.000 5.0 2 +8GQ sp2_sp2_8 C4 C3 O1 C9 180.000 5.0 2 +8GQ const_8 O1 C3 C4 N 0.000 0.0 1 +8GQ sp2_sp2_9 C3 C4 N C8 180.000 5.0 1 +8GQ const_9 N C4 C5 C6 0.000 0.0 1 +8GQ sp2_sp3_3 C4 C5 C6 C7 0.000 20.0 6 +8GQ const_10 C1 C C5 C4 0.000 0.0 1 +8GQ sp2_sp2_10 C18 C19 N6 C1 180.000 5.0 2 +8GQ sp3_sp3_7 C5 C6 C7 C8 180.000 10.0 3 +8GQ sp2_sp3_4 O C8 C7 C6 180.000 20.0 6 +8GQ sp2_sp2_11 O C8 N C4 180.000 5.0 1 +8GQ sp2_sp3_5 C10 C9 O1 C3 180.000 20.0 3 +8GQ sp2_sp3_6 C11 C10 C9 O1 120.000 20.0 6 +8GQ sp2_sp2_12 C9 C10 C11 C12 180.000 5.0 2 +8GQ sp2_sp3_7 C10 C11 C12 O2 120.000 20.0 6 +8GQ sp3_sp3_8 C11 C12 O2 C13 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -339,81 +407,125 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8GQ chir_1 C13 O2 C16 C14 positive -8GQ chir_2 C15 N1 C24 C14 positive +8GQ chir_1 C13 O2 C16 C14 positive +8GQ chir_2 C15 N1 C24 C14 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8GQ plan-1 C17 0.020 -8GQ plan-1 C18 0.020 -8GQ plan-1 C19 0.020 -8GQ plan-1 C20 0.020 -8GQ plan-1 C21 0.020 -8GQ plan-1 C22 0.020 -8GQ plan-1 C23 0.020 -8GQ plan-1 H17 0.020 -8GQ plan-1 H20 0.020 -8GQ plan-1 N1 0.020 -8GQ plan-1 N2 0.020 -8GQ plan-1 N3 0.020 -8GQ plan-1 N4 0.020 -8GQ plan-1 N6 0.020 -8GQ plan-2 C 0.020 -8GQ plan-2 C1 0.020 -8GQ plan-2 C2 0.020 -8GQ plan-2 C3 0.020 -8GQ plan-2 C4 0.020 -8GQ plan-2 C5 0.020 -8GQ plan-2 C6 0.020 -8GQ plan-2 H1 0.020 -8GQ plan-2 H25 0.020 -8GQ plan-2 N 0.020 -8GQ plan-2 N6 0.020 -8GQ plan-2 O1 0.020 -8GQ plan-3 C1 0.020 -8GQ plan-3 C19 0.020 -8GQ plan-3 H2 0.020 -8GQ plan-3 N6 0.020 -8GQ plan-4 C7 0.020 -8GQ plan-4 C8 0.020 -8GQ plan-4 N 0.020 -8GQ plan-4 O 0.020 -8GQ plan-5 C10 0.020 -8GQ plan-5 C11 0.020 -8GQ plan-5 C9 0.020 -8GQ plan-5 H7 0.020 -8GQ plan-6 C10 0.020 -8GQ plan-6 C11 0.020 -8GQ plan-6 C12 0.020 -8GQ plan-6 H8 0.020 -8GQ plan-7 C15 0.020 -8GQ plan-7 C16 0.020 -8GQ plan-7 C17 0.020 -8GQ plan-7 N1 0.020 -8GQ plan-8 C4 0.020 -8GQ plan-8 C8 0.020 -8GQ plan-8 H22 0.020 -8GQ plan-8 N 0.020 +8GQ plan-1 C 0.020 +8GQ plan-1 C1 0.020 +8GQ plan-1 C2 0.020 +8GQ plan-1 C3 0.020 +8GQ plan-1 C4 0.020 +8GQ plan-1 C5 0.020 +8GQ plan-1 C6 0.020 +8GQ plan-1 H1 0.020 +8GQ plan-1 H25 0.020 +8GQ plan-1 N 0.020 +8GQ plan-1 N6 0.020 +8GQ plan-1 O1 0.020 +8GQ plan-2 C19 0.020 +8GQ plan-2 C20 0.020 +8GQ plan-2 C21 0.020 +8GQ plan-2 C22 0.020 +8GQ plan-2 C23 0.020 +8GQ plan-2 H17 0.020 +8GQ plan-2 N2 0.020 +8GQ plan-2 N3 0.020 +8GQ plan-2 N4 0.020 +8GQ plan-3 C1 0.020 +8GQ plan-3 C19 0.020 +8GQ plan-3 H2 0.020 +8GQ plan-3 N6 0.020 +8GQ plan-4 C7 0.020 +8GQ plan-4 C8 0.020 +8GQ plan-4 N 0.020 +8GQ plan-4 O 0.020 +8GQ plan-5 C10 0.020 +8GQ plan-5 C11 0.020 +8GQ plan-5 C9 0.020 +8GQ plan-5 H7 0.020 +8GQ plan-6 C10 0.020 +8GQ plan-6 C11 0.020 +8GQ plan-6 C12 0.020 +8GQ plan-6 H8 0.020 +8GQ plan-7 C18 0.020 +8GQ plan-7 C19 0.020 +8GQ plan-7 N2 0.020 +8GQ plan-7 N6 0.020 +8GQ plan-8 C17 0.020 +8GQ plan-8 C18 0.020 +8GQ plan-8 C19 0.020 +8GQ plan-8 H20 0.020 +8GQ plan-9 C17 0.020 +8GQ plan-9 C18 0.020 +8GQ plan-9 N1 0.020 +8GQ plan-9 N3 0.020 +8GQ plan-10 C15 0.020 +8GQ plan-10 C16 0.020 +8GQ plan-10 C17 0.020 +8GQ plan-10 N1 0.020 +8GQ plan-11 C4 0.020 +8GQ plan-11 C8 0.020 +8GQ plan-11 H22 0.020 +8GQ plan-11 N 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8GQ ring-1 C1 YES +8GQ ring-1 C2 YES +8GQ ring-1 C3 YES +8GQ ring-1 C4 YES +8GQ ring-1 C5 YES +8GQ ring-1 C YES +8GQ ring-2 C13 NO +8GQ ring-2 C14 NO +8GQ ring-2 C15 NO +8GQ ring-2 C16 NO +8GQ ring-2 N1 NO +8GQ ring-3 C19 NO +8GQ ring-3 C20 NO +8GQ ring-3 N2 NO +8GQ ring-3 C18 NO +8GQ ring-3 N3 NO +8GQ ring-3 C17 NO +8GQ ring-4 C20 YES +8GQ ring-4 C21 YES +8GQ ring-4 C22 YES +8GQ ring-4 N4 YES +8GQ ring-4 N2 YES +8GQ ring-5 C7 NO +8GQ ring-5 C8 NO +8GQ ring-5 C4 NO +8GQ ring-5 N NO +8GQ ring-5 C6 NO +8GQ ring-5 C5 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8GQ InChI InChI 1.03 InChI=1S/C25H25N7O4/c26-11-16-12-27-32-22-10-21(29-25(16)32)31-13-19(9-18(31)14-33)35-5-1-2-6-36-20-8-17(28-22)7-15-3-4-23(34)30-24(15)20/h1-2,7-8,10,12,18-19,28,33H,3-6,9,13-14H2,(H,30,34)/b2-1+/t18-,19-/m0/s1 -8GQ InChIKey InChI 1.03 SABLEOBBNNRHAD-WNJMFGOSSA-N -8GQ SMILES_CANONICAL CACTVS 3.385 OC[C@@H]1C[C@H]2C[N@@]1c3cc(Nc4cc5CCC(=O)Nc5c(OC\C=C\CO2)c4)n6ncc(C#N)c6n3 -8GQ SMILES CACTVS 3.385 OC[CH]1C[CH]2C[N]1c3cc(Nc4cc5CCC(=O)Nc5c(OCC=CCO2)c4)n6ncc(C#N)c6n3 -8GQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1c2cc(c3c1CCC(=O)N3)OC/C=C/CO[C@H]4C[C@H](N(C4)c5cc(n6c(n5)c(cn6)C#N)N2)CO -8GQ SMILES "OpenEye OEToolkits" 2.0.6 c1c2cc(c3c1CCC(=O)N3)OCC=CCOC4CC(N(C4)c5cc(n6c(n5)c(cn6)C#N)N2)CO +8GQ InChI InChI 1.03 "InChI=1S/C25H25N7O4/c26-11-16-12-27-32-22-10-21(29-25(16)32)31-13-19(9-18(31)14-33)35-5-1-2-6-36-20-8-17(28-22)7-15-3-4-23(34)30-24(15)20/h1-2,7-8,10,12,18-19,28,33H,3-6,9,13-14H2,(H,30,34)/b2-1+/t18-,19-/m0/s1" +8GQ InChIKey InChI 1.03 SABLEOBBNNRHAD-WNJMFGOSSA-N +8GQ SMILES_CANONICAL CACTVS 3.385 "OC[C@@H]1C[C@H]2C[N@@]1c3cc(Nc4cc5CCC(=O)Nc5c(OC\C=C\CO2)c4)n6ncc(C#N)c6n3" +8GQ SMILES CACTVS 3.385 "OC[CH]1C[CH]2C[N]1c3cc(Nc4cc5CCC(=O)Nc5c(OCC=CCO2)c4)n6ncc(C#N)c6n3" +8GQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c2cc(c3c1CCC(=O)N3)OC/C=C/CO[C@H]4C[C@H](N(C4)c5cc(n6c(n5)c(cn6)C#N)N2)CO" +8GQ SMILES "OpenEye OEToolkits" 2.0.6 "c1c2cc(c3c1CCC(=O)N3)OCC=CCOC4CC(N(C4)c5cc(n6c(n5)c(cn6)C#N)N2)CO" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8GQ acedrg 243 "dictionary generator" -8GQ acedrg_database 11 "data source" -8GQ rdkit 2017.03.2 "Chemoinformatics tool" -8GQ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8GQ acedrg 326 "dictionary generator" +8GQ acedrg_database 12 "data source" +8GQ rdkit 2023.03.3 "Chemoinformatics tool" +8GQ servalcat 0.4.120 'optimization tool' diff --git a/8/8H8.cif b/8/8H8.cif index 2c38cd186..67e2b42a7 100644 --- a/8/8H8.cif +++ b/8/8H8.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,57 +7,78 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8H8 8H8 2-fluoro-4-hydroxybenzonitrile NON-POLYMER 14 10 . -# +8H8 8H8 2-fluoro-4-hydroxybenzonitrile NON-POLYMER 14 10 . + data_comp_8H8 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8H8 FAG F F 0 18.080 -7.860 -4.536 -8H8 CAF C CR6 0 16.836 -8.388 -4.584 -8H8 CAI C CR16 0 16.537 -9.504 -3.815 -8H8 CAH C CR6 0 15.256 -10.043 -3.868 -8H8 OAJ O OH1 0 14.941 -11.148 -3.113 -8H8 CAE C CR16 0 14.283 -9.475 -4.681 -8H8 CAA C CR16 0 14.586 -8.364 -5.446 -8H8 CAB C CR6 0 15.867 -7.816 -5.399 -8H8 CAC C CSP 0 16.175 -6.658 -6.199 -8H8 NAD N NSP 0 16.382 -5.722 -6.832 -8H8 H1 H H 0 17.190 -9.897 -3.259 -8H8 H2 H H 0 15.520 -11.492 -2.576 -8H8 H3 H H 0 13.419 -9.847 -4.711 -8H8 H4 H H 0 13.925 -7.981 -5.996 +8H8 FAG F1 F F 0 1.868 -1.805 -0.862 +8H8 CAF C1 C CR6 0 0.921 -0.926 -0.461 +8H8 CAI C2 C CR16 0 -0.317 -0.983 -1.032 +8H8 CAH C3 C CR6 0 -1.285 -0.077 -0.616 +8H8 OAJ O1 O OH1 0 -2.544 -0.073 -1.140 +8H8 CAE C4 C CR16 0 -0.990 0.862 0.359 +8H8 CAA C5 C CR16 0 0.268 0.901 0.921 +8H8 CAB C6 C CR6 0 1.249 0.000 0.515 +8H8 CAC C7 C CSP 0 2.571 0.015 1.082 +8H8 NAD N1 N NSP 0 3.621 0.026 1.532 +8H8 H1 H1 H H 0 -0.510 -1.615 -1.686 +8H8 H2 H2 H H 0 -2.672 -0.676 -1.740 +8H8 H3 H3 H H 0 -1.651 1.475 0.637 +8H8 H4 H4 H H 0 0.461 1.540 1.580 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8H8 FAG F(C[6a]C[6a]2) +8H8 CAF C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|C<3>,1|H<1>,1|O<2>} +8H8 CAI C[6a](C[6a]C[6a]F)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +8H8 CAH C[6a](C[6a]C[6a]H)2(OH){1|C<3>,1|F<1>,1|H<1>} +8H8 OAJ O(C[6a]C[6a]2)(H) +8H8 CAE C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +8H8 CAA C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|O<2>} +8H8 CAB C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +8H8 CAC C(C[6a]C[6a]2)(N) +8H8 NAD N(CC[6a]) +8H8 H1 H(C[6a]C[6a]2) +8H8 H2 H(OC[6a]) +8H8 H3 H(C[6a]C[6a]2) +8H8 H4 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8H8 CAC NAD TRIPLE n 1.149 0.0200 1.149 0.0200 -8H8 CAB CAC SINGLE n 1.440 0.0102 1.440 0.0102 -8H8 CAA CAB SINGLE y 1.392 0.0100 1.392 0.0100 -8H8 CAF CAB DOUBLE y 1.385 0.0100 1.385 0.0100 -8H8 CAE CAA DOUBLE y 1.379 0.0100 1.379 0.0100 -8H8 FAG CAF SINGLE n 1.352 0.0100 1.352 0.0100 -8H8 CAF CAI SINGLE y 1.380 0.0128 1.380 0.0128 -8H8 CAH CAE SINGLE y 1.386 0.0100 1.386 0.0100 -8H8 CAI CAH DOUBLE y 1.386 0.0100 1.386 0.0100 -8H8 CAH OAJ SINGLE n 1.374 0.0155 1.374 0.0155 -8H8 CAI H1 SINGLE n 1.082 0.0130 0.943 0.0167 -8H8 OAJ H2 SINGLE n 0.966 0.0059 0.861 0.0200 -8H8 CAE H3 SINGLE n 1.082 0.0130 0.942 0.0129 -8H8 CAA H4 SINGLE n 1.082 0.0130 0.941 0.0168 +8H8 CAC NAD TRIPLE n 1.143 0.0104 1.143 0.0104 +8H8 CAB CAC SINGLE n 1.438 0.0100 1.438 0.0100 +8H8 CAA CAB SINGLE y 1.392 0.0109 1.392 0.0109 +8H8 CAF CAB DOUBLE y 1.385 0.0100 1.385 0.0100 +8H8 CAE CAA DOUBLE y 1.378 0.0100 1.378 0.0100 +8H8 FAG CAF SINGLE n 1.353 0.0129 1.353 0.0129 +8H8 CAF CAI SINGLE y 1.365 0.0106 1.365 0.0106 +8H8 CAH CAE SINGLE y 1.386 0.0100 1.386 0.0100 +8H8 CAI CAH DOUBLE y 1.387 0.0105 1.387 0.0105 +8H8 CAH OAJ SINGLE n 1.357 0.0160 1.357 0.0160 +8H8 CAI H1 SINGLE n 1.085 0.0150 0.930 0.0100 +8H8 OAJ H2 SINGLE n 0.966 0.0059 0.858 0.0200 +8H8 CAE H3 SINGLE n 1.085 0.0150 0.943 0.0166 +8H8 CAA H4 SINGLE n 1.085 0.0150 0.938 0.0134 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -66,26 +86,27 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8H8 CAB CAF FAG 119.952 1.50 -8H8 CAB CAF CAI 120.298 1.50 -8H8 FAG CAF CAI 119.751 1.50 -8H8 CAF CAI CAH 118.752 1.50 -8H8 CAF CAI H1 121.079 1.50 -8H8 CAH CAI H1 120.169 1.50 -8H8 CAE CAH CAI 120.421 1.50 -8H8 CAE CAH OAJ 119.790 3.00 -8H8 CAI CAH OAJ 119.790 3.00 -8H8 CAH OAJ H2 120.000 3.00 -8H8 CAA CAE CAH 120.123 1.50 -8H8 CAA CAE H3 120.020 1.50 -8H8 CAH CAE H3 119.858 1.50 -8H8 CAB CAA CAE 120.180 1.50 -8H8 CAB CAA H4 120.171 1.50 -8H8 CAE CAA H4 119.649 1.50 -8H8 CAC CAB CAA 119.561 1.50 -8H8 CAC CAB CAF 120.212 1.50 -8H8 CAA CAB CAF 120.227 1.50 -8H8 NAD CAC CAB 177.968 1.50 +8H8 CAB CAF FAG 118.656 1.50 +8H8 CAB CAF CAI 122.247 1.50 +8H8 FAG CAF CAI 119.097 1.50 +8H8 CAF CAI CAH 118.641 1.50 +8H8 CAF CAI H1 120.737 1.50 +8H8 CAH CAI H1 120.622 1.50 +8H8 CAE CAH CAI 121.517 2.81 +8H8 CAE CAH OAJ 119.562 3.00 +8H8 CAI CAH OAJ 118.920 3.00 +8H8 CAH OAJ H2 109.970 3.00 +8H8 CAA CAE CAH 119.826 1.50 +8H8 CAA CAE H3 120.161 1.50 +8H8 CAH CAE H3 120.013 1.50 +8H8 CAB CAA CAE 120.044 1.50 +8H8 CAB CAA H4 120.167 1.50 +8H8 CAE CAA H4 119.789 1.50 +8H8 CAC CAB CAA 121.939 1.50 +8H8 CAC CAB CAF 120.336 1.50 +8H8 CAA CAB CAF 117.724 1.50 +8H8 NAD CAC CAB 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -96,50 +117,64 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8H8 const_23 FAG CAF CAI CAH 180.000 10.0 2 -8H8 const_sp2_sp2_4 CAC CAB CAF FAG 0.000 5.0 2 -8H8 const_19 OAJ CAH CAI CAF 180.000 10.0 2 -8H8 sp2_sp2_1 CAE CAH OAJ H2 180.000 5.0 2 -8H8 const_14 CAA CAE CAH OAJ 180.000 10.0 2 -8H8 const_sp2_sp2_9 CAB CAA CAE CAH 0.000 5.0 2 -8H8 const_sp2_sp2_6 CAE CAA CAB CAC 180.000 5.0 2 -8H8 other_tor_1 NAD CAC CAB CAA 90.000 10.0 1 +8H8 const_0 FAG CAF CAI CAH 180.000 0.0 1 +8H8 const_1 CAC CAB CAF FAG 0.000 0.0 1 +8H8 const_2 OAJ CAH CAI CAF 180.000 0.0 1 +8H8 sp2_sp2_1 CAE CAH OAJ H2 180.000 5.0 2 +8H8 const_3 CAA CAE CAH OAJ 180.000 0.0 1 +8H8 const_4 CAB CAA CAE CAH 0.000 0.0 1 +8H8 const_5 CAE CAA CAB CAC 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8H8 plan-1 CAA 0.020 -8H8 plan-1 CAB 0.020 -8H8 plan-1 CAC 0.020 -8H8 plan-1 CAE 0.020 -8H8 plan-1 CAF 0.020 -8H8 plan-1 CAH 0.020 -8H8 plan-1 CAI 0.020 -8H8 plan-1 FAG 0.020 -8H8 plan-1 H1 0.020 -8H8 plan-1 H3 0.020 -8H8 plan-1 H4 0.020 -8H8 plan-1 OAJ 0.020 +8H8 plan-1 CAA 0.020 +8H8 plan-1 CAB 0.020 +8H8 plan-1 CAC 0.020 +8H8 plan-1 CAE 0.020 +8H8 plan-1 CAF 0.020 +8H8 plan-1 CAH 0.020 +8H8 plan-1 CAI 0.020 +8H8 plan-1 FAG 0.020 +8H8 plan-1 H1 0.020 +8H8 plan-1 H3 0.020 +8H8 plan-1 H4 0.020 +8H8 plan-1 OAJ 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8H8 ring-1 CAF YES +8H8 ring-1 CAI YES +8H8 ring-1 CAH YES +8H8 ring-1 CAE YES +8H8 ring-1 CAA YES +8H8 ring-1 CAB YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8H8 SMILES ACDLabs 12.01 Fc1c(C#N)ccc(O)c1 -8H8 InChI InChI 1.03 InChI=1S/C7H4FNO/c8-7-3-6(10)2-1-5(7)4-9/h1-3,10H -8H8 InChIKey InChI 1.03 REIVHYDACHXPNH-UHFFFAOYSA-N -8H8 SMILES_CANONICAL CACTVS 3.385 Oc1ccc(C#N)c(F)c1 -8H8 SMILES CACTVS 3.385 Oc1ccc(C#N)c(F)c1 -8H8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cc(c(cc1O)F)C#N -8H8 SMILES "OpenEye OEToolkits" 1.9.2 c1cc(c(cc1O)F)C#N +8H8 SMILES ACDLabs 12.01 "Fc1c(C#N)ccc(O)c1" +8H8 InChI InChI 1.03 "InChI=1S/C7H4FNO/c8-7-3-6(10)2-1-5(7)4-9/h1-3,10H" +8H8 InChIKey InChI 1.03 REIVHYDACHXPNH-UHFFFAOYSA-N +8H8 SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(C#N)c(F)c1" +8H8 SMILES CACTVS 3.385 "Oc1ccc(C#N)c(F)c1" +8H8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1O)F)C#N" +8H8 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1O)F)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8H8 acedrg 243 "dictionary generator" -8H8 acedrg_database 11 "data source" -8H8 rdkit 2017.03.2 "Chemoinformatics tool" -8H8 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8H8 acedrg 326 "dictionary generator" +8H8 acedrg_database 12 "data source" +8H8 rdkit 2023.03.3 "Chemoinformatics tool" +8H8 servalcat 0.4.120 'optimization tool' diff --git a/8/8HE.cif b/8/8HE.cif index ae4fc8a38..1835362b3 100644 --- a/8/8HE.cif +++ b/8/8HE.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,86 +7,121 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8HE 8HE 4-(4-cyanophenyl)benzenesulfonamide NON-POLYMER 28 18 . -# +8HE 8HE "4-(4-cyanophenyl)benzenesulfonamide" NON-POLYMER 28 18 . + data_comp_8HE -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8HE C1 C CR6 0 -3.551 4.218 14.655 -8HE C2 C CR16 0 -4.899 4.354 15.007 -8HE C3 C CR16 0 -5.581 3.338 15.661 -8HE C5 C CR16 0 -2.065 5.051 12.811 -8HE C6 C CR16 0 -1.386 6.063 12.154 -8HE C7 C CR6 0 -1.455 7.365 12.634 -8HE C8 C CR16 0 -2.204 7.646 13.770 -8HE C9 C CR16 0 -2.879 6.625 14.419 -8HE C10 C CR6 0 -4.921 2.159 15.977 -8HE C11 C CR16 0 -3.584 1.997 15.641 -8HE C12 C CR16 0 -2.910 3.018 14.987 -8HE S1 S S3 0 -5.783 0.862 16.811 -8HE O1 O O 0 -7.143 0.889 16.360 -8HE O2 O O 0 -5.516 1.001 18.212 -8HE N3 N NT2 0 -5.163 -0.542 16.349 -8HE C4 C CR6 0 -2.825 5.309 13.955 -8HE N7 N NSP 0 -0.167 9.249 11.406 -8HE C81 C CSP 0 -0.750 8.423 11.954 -8HE H1 H H 0 -5.353 5.151 14.796 -8HE H2 H H 0 -6.483 3.450 15.888 -8HE H3 H H 0 -2.014 4.164 12.478 -8HE H4 H H 0 -0.881 5.864 11.386 -8HE H5 H H 0 -2.256 8.525 14.101 -8HE H6 H H 0 -3.389 6.824 15.194 -8HE H7 H H 0 -3.136 1.202 15.854 -8HE H8 H H 0 -2.004 2.901 14.762 -8HE H9 H H 0 -4.962 -0.564 15.504 -8HE H10 H H 0 -5.605 -1.226 16.653 +8HE C1 C1 C CR6 0 -3.572 4.203 14.636 +8HE C2 C2 C CR16 0 -4.782 4.423 15.324 +8HE C3 C3 C CR16 0 -5.454 3.409 15.984 +8HE C5 C4 C CR16 0 -1.786 5.065 13.031 +8HE C6 C5 C CR16 0 -1.107 6.080 12.385 +8HE C7 C6 C CR6 0 -1.441 7.400 12.628 +8HE C8 C7 C CR16 0 -2.461 7.692 13.515 +8HE C9 C8 C CR16 0 -3.135 6.669 14.153 +8HE C10 C9 C CR6 0 -4.933 2.126 15.997 +8HE C11 C10 C CR16 0 -3.735 1.867 15.353 +8HE C12 C11 C CR16 0 -3.070 2.887 14.693 +8HE S1 S1 S S3 0 -5.795 0.839 16.855 +8HE O1 O1 O O 0 -7.187 1.016 16.602 +8HE O2 O2 O O 0 -5.335 0.855 18.204 +8HE N3 N1 N N32 0 -5.387 -0.582 16.237 +8HE C4 C12 C CR6 0 -2.838 5.317 13.925 +8HE N7 N2 N NSP 0 -0.171 9.305 11.432 +8HE C81 C13 C CSP 0 -0.733 8.462 11.961 +8HE H1 H1 H H 0 -5.169 5.277 15.323 +8HE H2 H2 H H 0 -6.263 3.591 16.419 +8HE H3 H3 H H 0 -1.540 4.174 12.836 +8HE H4 H4 H H 0 -0.414 5.868 11.781 +8HE H5 H5 H H 0 -2.697 8.588 13.689 +8HE H6 H6 H H 0 -3.826 6.903 14.754 +8HE H7 H7 H H 0 -3.372 1.004 15.360 +8HE H8 H8 H H 0 -2.263 2.678 14.264 +8HE H9 H9 H H 0 -5.770 -1.243 16.632 +8HE H10 H10 H H 0 -5.407 -0.599 15.377 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8HE C1 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +8HE C2 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|S<4>,3|C<3>} +8HE C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +8HE C5 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +8HE C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +8HE C7 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +8HE C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +8HE C9 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +8HE C10 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +8HE C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +8HE C12 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|S<4>,3|C<3>} +8HE S1 S(C[6a]C[6a]2)(NHH)(O)2 +8HE O1 O(SC[6a]NO) +8HE O2 O(SC[6a]NO) +8HE N3 N(SC[6a]OO)(H)2 +8HE C4 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +8HE N7 N(CC[6a]) +8HE C81 C(C[6a]C[6a]2)(N) +8HE H1 H(C[6a]C[6a]2) +8HE H2 H(C[6a]C[6a]2) +8HE H3 H(C[6a]C[6a]2) +8HE H4 H(C[6a]C[6a]2) +8HE H5 H(C[6a]C[6a]2) +8HE H6 H(C[6a]C[6a]2) +8HE H7 H(C[6a]C[6a]2) +8HE H8 H(C[6a]C[6a]2) +8HE H9 H(NHS) +8HE H10 H(NHS) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8HE N7 C81 TRIPLE n 1.149 0.0200 1.149 0.0200 -8HE C7 C81 SINGLE n 1.441 0.0112 1.441 0.0112 -8HE C6 C7 SINGLE y 1.386 0.0109 1.386 0.0109 -8HE C5 C6 DOUBLE y 1.381 0.0100 1.381 0.0100 -8HE C7 C8 DOUBLE y 1.386 0.0109 1.386 0.0109 -8HE C5 C4 SINGLE y 1.393 0.0100 1.393 0.0100 -8HE C8 C9 SINGLE y 1.381 0.0100 1.381 0.0100 -8HE C9 C4 DOUBLE y 1.393 0.0100 1.393 0.0100 -8HE C1 C4 SINGLE n 1.486 0.0100 1.486 0.0100 -8HE C1 C2 DOUBLE y 1.396 0.0111 1.396 0.0111 -8HE C1 C12 SINGLE y 1.396 0.0111 1.396 0.0111 -8HE C2 C3 SINGLE y 1.384 0.0100 1.384 0.0100 -8HE C11 C12 DOUBLE y 1.384 0.0100 1.384 0.0100 -8HE C3 C10 DOUBLE y 1.384 0.0100 1.384 0.0100 -8HE C10 C11 SINGLE y 1.384 0.0100 1.384 0.0100 -8HE C10 S1 SINGLE n 1.766 0.0100 1.766 0.0100 -8HE S1 N3 SINGLE n 1.603 0.0110 1.603 0.0110 -8HE S1 O1 DOUBLE n 1.433 0.0100 1.433 0.0100 -8HE S1 O2 DOUBLE n 1.433 0.0100 1.433 0.0100 -8HE C2 H1 SINGLE n 1.082 0.0130 0.941 0.0100 -8HE C3 H2 SINGLE n 1.082 0.0130 0.937 0.0111 -8HE C5 H3 SINGLE n 1.082 0.0130 0.949 0.0126 -8HE C6 H4 SINGLE n 1.082 0.0130 0.941 0.0168 -8HE C8 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -8HE C9 H6 SINGLE n 1.082 0.0130 0.949 0.0126 -8HE C11 H7 SINGLE n 1.082 0.0130 0.937 0.0111 -8HE C12 H8 SINGLE n 1.082 0.0130 0.941 0.0100 -8HE N3 H9 SINGLE n 1.036 0.0160 0.869 0.0200 -8HE N3 H10 SINGLE n 1.036 0.0160 0.869 0.0200 +8HE N7 C81 TRIPLE n 1.143 0.0104 1.143 0.0104 +8HE C7 C81 SINGLE n 1.440 0.0107 1.440 0.0107 +8HE C6 C7 SINGLE y 1.388 0.0115 1.388 0.0115 +8HE C5 C6 DOUBLE y 1.381 0.0100 1.381 0.0100 +8HE C7 C8 DOUBLE y 1.388 0.0115 1.388 0.0115 +8HE C5 C4 SINGLE y 1.394 0.0100 1.394 0.0100 +8HE C8 C9 SINGLE y 1.381 0.0100 1.381 0.0100 +8HE C9 C4 DOUBLE y 1.394 0.0100 1.394 0.0100 +8HE C1 C4 SINGLE n 1.486 0.0108 1.486 0.0108 +8HE C1 C2 DOUBLE y 1.394 0.0132 1.394 0.0132 +8HE C1 C12 SINGLE y 1.394 0.0132 1.394 0.0132 +8HE C2 C3 SINGLE y 1.384 0.0100 1.384 0.0100 +8HE C11 C12 DOUBLE y 1.384 0.0100 1.384 0.0100 +8HE C3 C10 DOUBLE y 1.387 0.0100 1.387 0.0100 +8HE C10 C11 SINGLE y 1.387 0.0100 1.387 0.0100 +8HE C10 S1 SINGLE n 1.767 0.0100 1.767 0.0100 +8HE S1 N3 SINGLE n 1.602 0.0108 1.602 0.0108 +8HE S1 O1 DOUBLE n 1.426 0.0100 1.426 0.0100 +8HE S1 O2 DOUBLE n 1.426 0.0100 1.426 0.0100 +8HE C2 H1 SINGLE n 1.085 0.0150 0.940 0.0130 +8HE C3 H2 SINGLE n 1.085 0.0150 0.937 0.0168 +8HE C5 H3 SINGLE n 1.085 0.0150 0.948 0.0146 +8HE C6 H4 SINGLE n 1.085 0.0150 0.943 0.0163 +8HE C8 H5 SINGLE n 1.085 0.0150 0.943 0.0163 +8HE C9 H6 SINGLE n 1.085 0.0150 0.948 0.0146 +8HE C11 H7 SINGLE n 1.085 0.0150 0.937 0.0168 +8HE C12 H8 SINGLE n 1.085 0.0150 0.940 0.0130 +8HE N3 H9 SINGLE n 1.018 0.0520 0.860 0.0200 +8HE N3 H10 SINGLE n 1.018 0.0520 0.860 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -95,52 +129,53 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8HE C4 C1 C2 121.141 1.50 -8HE C4 C1 C12 121.141 1.50 -8HE C2 C1 C12 117.719 1.50 -8HE C1 C2 C3 121.317 1.50 -8HE C1 C2 H1 119.396 1.50 -8HE C3 C2 H1 119.287 1.50 -8HE C2 C3 C10 119.669 1.50 -8HE C2 C3 H2 120.049 1.50 -8HE C10 C3 H2 120.281 1.50 -8HE C6 C5 C4 121.265 1.50 -8HE C6 C5 H3 119.360 1.50 -8HE C4 C5 H3 119.375 1.50 -8HE C7 C6 C5 119.849 1.50 -8HE C7 C6 H4 120.380 1.50 -8HE C5 C6 H4 119.770 1.50 -8HE C81 C7 C6 119.997 1.50 -8HE C81 C7 C8 119.997 1.50 -8HE C6 C7 C8 120.007 1.50 -8HE C7 C8 C9 119.849 1.50 -8HE C7 C8 H5 120.380 1.50 -8HE C9 C8 H5 119.770 1.50 -8HE C8 C9 C4 121.265 1.50 -8HE C8 C9 H6 119.360 1.50 -8HE C4 C9 H6 119.375 1.50 -8HE C3 C10 C11 120.309 1.50 -8HE C3 C10 S1 119.846 1.50 -8HE C11 C10 S1 119.846 1.50 -8HE C12 C11 C10 119.669 1.50 -8HE C12 C11 H7 120.049 1.50 -8HE C10 C11 H7 120.281 1.50 -8HE C1 C12 C11 121.317 1.50 -8HE C1 C12 H8 119.396 1.50 -8HE C11 C12 H8 119.287 1.50 -8HE C10 S1 N3 108.480 1.50 -8HE C10 S1 O1 107.472 1.50 -8HE C10 S1 O2 107.472 1.50 -8HE N3 S1 O1 107.154 1.50 -8HE N3 S1 O2 107.154 1.50 -8HE O1 S1 O2 118.954 1.50 -8HE S1 N3 H9 113.070 3.00 -8HE S1 N3 H10 113.070 3.00 -8HE H9 N3 H10 115.993 3.00 -8HE C5 C4 C9 117.764 1.50 -8HE C5 C4 C1 121.118 1.50 -8HE C9 C4 C1 121.118 1.50 -8HE N7 C81 C7 177.968 1.50 +8HE C4 C1 C2 121.130 1.50 +8HE C4 C1 C12 121.130 1.50 +8HE C2 C1 C12 117.739 1.50 +8HE C1 C2 C3 121.293 1.50 +8HE C1 C2 H1 119.431 1.50 +8HE C3 C2 H1 119.276 1.50 +8HE C2 C3 C10 119.659 1.50 +8HE C2 C3 H2 120.092 1.50 +8HE C10 C3 H2 120.242 1.50 +8HE C6 C5 C4 121.252 1.50 +8HE C6 C5 H3 119.363 1.50 +8HE C4 C5 H3 119.386 1.50 +8HE C7 C6 C5 119.806 1.50 +8HE C7 C6 H4 120.370 1.50 +8HE C5 C6 H4 119.824 1.50 +8HE C81 C7 C6 119.979 1.50 +8HE C81 C7 C8 119.979 1.50 +8HE C6 C7 C8 120.042 1.50 +8HE C7 C8 C9 119.806 1.50 +8HE C7 C8 H5 120.370 1.50 +8HE C9 C8 H5 119.824 1.50 +8HE C8 C9 C4 121.252 1.50 +8HE C8 C9 H6 119.363 1.50 +8HE C4 C9 H6 119.386 1.50 +8HE C3 C10 C11 120.373 1.50 +8HE C3 C10 S1 119.814 1.50 +8HE C11 C10 S1 119.814 1.50 +8HE C12 C11 C10 119.659 1.50 +8HE C12 C11 H7 120.092 1.50 +8HE C10 C11 H7 120.242 1.50 +8HE C1 C12 C11 121.293 1.50 +8HE C1 C12 H8 119.431 1.50 +8HE C11 C12 H8 119.276 1.50 +8HE C10 S1 N3 108.409 1.50 +8HE C10 S1 O1 107.403 1.50 +8HE C10 S1 O2 107.403 1.50 +8HE N3 S1 O1 107.150 1.50 +8HE N3 S1 O2 107.150 1.50 +8HE O1 S1 O2 119.006 1.50 +8HE S1 N3 H9 113.417 3.00 +8HE S1 N3 H10 113.417 3.00 +8HE H9 N3 H10 116.246 3.00 +8HE C5 C4 C9 117.843 1.50 +8HE C5 C4 C1 121.079 1.50 +8HE C9 C4 C1 121.079 1.50 +8HE N7 C81 C7 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -151,22 +186,22 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8HE const_sp2_sp2_3 C4 C1 C2 C3 180.000 5.0 2 -8HE const_47 C4 C1 C12 C11 180.000 10.0 2 -8HE sp2_sp2_1 C2 C1 C4 C5 180.000 5.0 2 -8HE sp3_sp3_2 H9 N3 S1 O1 -60.000 10.0 3 -8HE const_sp2_sp2_5 C1 C2 C3 C10 0.000 5.0 2 -8HE const_11 S1 C10 C3 C2 180.000 10.0 2 -8HE const_41 C9 C4 C5 C6 0.000 10.0 2 -8HE const_21 C4 C5 C6 C7 0.000 10.0 2 -8HE const_26 C5 C6 C7 C81 180.000 10.0 2 -8HE other_tor_1 N7 C81 C7 C6 90.000 10.0 1 -8HE const_31 C81 C7 C8 C9 180.000 10.0 2 -8HE const_33 C7 C8 C9 C4 0.000 10.0 2 -8HE const_37 C5 C4 C9 C8 0.000 10.0 2 -8HE sp2_sp3_3 C3 C10 S1 N3 30.000 10.0 6 -8HE const_15 S1 C10 C11 C12 180.000 10.0 2 -8HE const_17 C10 C11 C12 C1 0.000 10.0 2 +8HE const_0 C4 C1 C2 C3 180.000 0.0 1 +8HE const_1 C4 C1 C12 C11 180.000 0.0 1 +8HE sp2_sp2_1 C2 C1 C4 C5 180.000 5.0 2 +8HE sp3_sp3_1 H9 N3 S1 O1 -60.000 10.0 3 +8HE const_2 C1 C2 C3 C10 0.000 0.0 1 +8HE const_3 S1 C10 C3 C2 180.000 0.0 1 +8HE const_4 C9 C4 C5 C6 0.000 0.0 1 +8HE const_5 C4 C5 C6 C7 0.000 0.0 1 +8HE const_6 C5 C6 C7 C81 180.000 0.0 1 +8HE const_7 C81 C7 C8 C9 180.000 0.0 1 +8HE const_8 C7 C8 C9 C4 0.000 0.0 1 +8HE const_9 C5 C4 C9 C8 0.000 0.0 1 +8HE sp2_sp3_1 C3 C10 S1 N3 30.000 20.0 6 +8HE const_10 S1 C10 C11 C12 180.000 0.0 1 +8HE const_11 C10 C11 C12 C1 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -175,54 +210,75 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8HE chir_1 S1 O1 O2 N3 both +8HE chir_1 S1 O1 O2 N3 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8HE plan-1 C1 0.020 -8HE plan-1 C10 0.020 -8HE plan-1 C11 0.020 -8HE plan-1 C12 0.020 -8HE plan-1 C2 0.020 -8HE plan-1 C3 0.020 -8HE plan-1 C4 0.020 -8HE plan-1 H1 0.020 -8HE plan-1 H2 0.020 -8HE plan-1 H7 0.020 -8HE plan-1 H8 0.020 -8HE plan-1 S1 0.020 -8HE plan-2 C1 0.020 -8HE plan-2 C4 0.020 -8HE plan-2 C5 0.020 -8HE plan-2 C6 0.020 -8HE plan-2 C7 0.020 -8HE plan-2 C8 0.020 -8HE plan-2 C81 0.020 -8HE plan-2 C9 0.020 -8HE plan-2 H3 0.020 -8HE plan-2 H4 0.020 -8HE plan-2 H5 0.020 -8HE plan-2 H6 0.020 +8HE plan-1 C1 0.020 +8HE plan-1 C10 0.020 +8HE plan-1 C11 0.020 +8HE plan-1 C12 0.020 +8HE plan-1 C2 0.020 +8HE plan-1 C3 0.020 +8HE plan-1 C4 0.020 +8HE plan-1 H1 0.020 +8HE plan-1 H2 0.020 +8HE plan-1 H7 0.020 +8HE plan-1 H8 0.020 +8HE plan-1 S1 0.020 +8HE plan-2 C1 0.020 +8HE plan-2 C4 0.020 +8HE plan-2 C5 0.020 +8HE plan-2 C6 0.020 +8HE plan-2 C7 0.020 +8HE plan-2 C8 0.020 +8HE plan-2 C81 0.020 +8HE plan-2 C9 0.020 +8HE plan-2 H3 0.020 +8HE plan-2 H4 0.020 +8HE plan-2 H5 0.020 +8HE plan-2 H6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8HE ring-1 C1 YES +8HE ring-1 C2 YES +8HE ring-1 C3 YES +8HE ring-1 C10 YES +8HE ring-1 C11 YES +8HE ring-1 C12 YES +8HE ring-2 C5 YES +8HE ring-2 C6 YES +8HE ring-2 C7 YES +8HE ring-2 C8 YES +8HE ring-2 C9 YES +8HE ring-2 C4 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8HE InChI InChI 1.03 InChI=1S/C13H10N2O2S/c14-9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)18(15,16)17/h1-8H,(H2,15,16,17) -8HE InChIKey InChI 1.03 LPESBVCEXRGQGA-UHFFFAOYSA-N -8HE SMILES_CANONICAL CACTVS 3.385 N[S](=O)(=O)c1ccc(cc1)c2ccc(cc2)C#N -8HE SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(cc1)c2ccc(cc2)C#N -8HE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc(ccc1C#N)c2ccc(cc2)S(=O)(=O)N -8HE SMILES "OpenEye OEToolkits" 2.0.6 c1cc(ccc1C#N)c2ccc(cc2)S(=O)(=O)N +8HE InChI InChI 1.03 "InChI=1S/C13H10N2O2S/c14-9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)18(15,16)17/h1-8H,(H2,15,16,17)" +8HE InChIKey InChI 1.03 LPESBVCEXRGQGA-UHFFFAOYSA-N +8HE SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)c2ccc(cc2)C#N" +8HE SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)c2ccc(cc2)C#N" +8HE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C#N)c2ccc(cc2)S(=O)(=O)N" +8HE SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C#N)c2ccc(cc2)S(=O)(=O)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8HE acedrg 243 "dictionary generator" -8HE acedrg_database 11 "data source" -8HE rdkit 2017.03.2 "Chemoinformatics tool" -8HE refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8HE acedrg 326 "dictionary generator" +8HE acedrg_database 12 "data source" +8HE rdkit 2023.03.3 "Chemoinformatics tool" +8HE servalcat 0.4.120 'optimization tool' diff --git a/8/8HN.cif b/8/8HN.cif index 1fcf5e30b..275a0fef2 100644 --- a/8/8HN.cif +++ b/8/8HN.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,137 +7,196 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8HN 8HN "2-[(2~{S})-1-[3-cyano-7-[(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanoic acid" NON-POLYMER 52 32 . -# +8HN 8HN "2-[(2~{S})-1-[3-cyano-7-[(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanoic acid" NON-POLYMER 52 32 . + data_comp_8HN -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8HN C1 C CR16 0 1.411 2.722 -25.674 -8HN C2 C CR66 0 2.444 3.648 -25.770 -8HN C3 C CR66 0 3.052 4.150 -24.608 -8HN N6 N NR6 0 2.887 4.103 -27.035 -8HN C7 C CR16 0 -1.250 2.749 -22.026 -8HN C8 C CR6 0 -2.564 2.379 -21.521 -8HN C9 C CR56 0 -1.619 0.759 -20.217 -8HN C10 C CR15 0 -0.115 -0.549 -19.265 -8HN C11 C CR5 0 -1.482 -0.282 -19.314 -8HN C12 C CSP 0 -2.523 -0.929 -18.598 -8HN C13 C CH2 0 -5.084 2.679 -21.481 -8HN C14 C CH2 0 -6.004 3.681 -22.150 -8HN C15 C CH2 0 -5.232 4.156 -23.368 -8HN C16 C CH1 0 -3.773 4.158 -22.906 -8HN C19 C CH2 0 4.169 5.151 -24.730 -8HN C20 C CH2 0 4.069 5.956 -26.014 -8HN C21 C CR6 0 3.732 5.136 -27.223 -8HN O2 O O 0 4.198 5.383 -28.338 -8HN C4 C CR16 0 2.608 3.698 -23.366 -8HN C5 C CR6 0 1.573 2.768 -23.270 -8HN C C CR16 0 0.981 2.282 -24.446 -8HN N N NH1 0 1.142 2.328 -21.987 -8HN C6 C CR6 0 -0.119 2.053 -21.570 -8HN N2 N NT 0 -0.358 1.052 -20.650 -8HN N3 N NRD5 0 0.574 0.247 -20.065 -8HN N4 N NSP 0 -3.388 -1.428 -18.029 -8HN N1 N NRD6 0 -2.750 1.384 -20.615 -8HN N5 N NR5 0 -3.740 3.040 -21.947 -8HN C17 C CH2 0 -3.346 5.459 -22.230 -8HN C18 C C 0 -3.021 6.570 -23.214 -8HN O1 O O 0 -1.993 6.434 -23.906 -8HN O O OC -1 -3.806 7.538 -23.259 -8HN H1 H H 0 0.996 2.383 -26.449 -8HN H2 H H 0 2.586 3.679 -27.758 -8HN H3 H H 0 -1.158 3.442 -22.654 -8HN H4 H H 0 0.283 -1.215 -18.730 -8HN H5 H H 0 -5.147 2.748 -20.505 -8HN H6 H H 0 -5.312 1.763 -21.749 -8HN H7 H H 0 -6.853 3.254 -22.417 -8HN H8 H H 0 -6.203 4.434 -21.544 -8HN H9 H H 0 -5.516 5.058 -23.635 -8HN H10 H H 0 -5.358 3.543 -24.126 -8HN H11 H H 0 -3.179 3.979 -23.685 -8HN H12 H H 0 5.023 4.684 -24.709 -8HN H13 H H 0 4.143 5.756 -23.968 -8HN H14 H H 0 4.915 6.403 -26.171 -8HN H15 H H 0 3.387 6.637 -25.905 -8HN H16 H H 0 3.016 4.030 -22.581 -8HN H17 H H 0 0.276 1.651 -24.397 -8HN H18 H H 0 1.778 2.222 -21.390 -8HN H19 H H 0 -2.557 5.291 -21.675 -8HN H20 H H 0 -4.064 5.765 -21.638 +8HN C1 C1 C CR16 0 4.740 1.098 -2.242 +8HN C2 C2 C CR66 0 5.247 0.455 -1.121 +8HN C3 C3 C CR66 0 4.364 -0.057 -0.162 +8HN N6 N1 N NH1 0 6.641 0.327 -0.919 +8HN C7 C4 C CR16 0 -1.218 0.323 -1.318 +8HN C8 C5 C CR6 0 -2.295 0.190 -0.412 +8HN C9 C6 C CR56 0 -1.053 1.287 1.212 +8HN C10 C7 C CR15 0 0.528 2.419 2.278 +8HN C11 C8 C CR5 0 -0.743 1.953 2.404 +8HN C12 C9 C CSP 0 -1.604 2.100 3.525 +8HN C13 C10 C CH2 0 -4.055 -0.756 -2.092 +8HN C14 C11 C CH2 0 -5.530 -0.436 -2.028 +8HN C15 C12 C CH2 0 -5.919 -0.869 -0.631 +8HN C16 C13 C CH1 0 -4.651 -0.744 0.236 +8HN C19 C14 C CH2 0 4.908 -0.736 1.069 +8HN C20 C15 C CH2 0 6.307 -1.284 0.865 +8HN C21 C16 C CR6 0 7.217 -0.410 0.054 +8HN O2 O1 O O 0 8.437 -0.394 0.231 +8HN C4 C17 C CR16 0 3.002 0.071 -0.359 +8HN C5 C18 C CR6 0 2.492 0.743 -1.466 +8HN C C19 C CR16 0 3.390 1.204 -2.430 +8HN N N2 N NH1 0 1.087 0.845 -1.704 +8HN C6 C20 C CR6 0 -0.000 0.804 -0.862 +8HN N2 N3 N NH0 0 0.043 1.373 0.401 +8HN N3 N4 N N20 0 1.013 2.090 1.077 +8HN N4 N5 N NSP 0 -2.295 2.217 4.428 +8HN N1 N6 N N20 0 -2.195 0.666 0.834 +8HN N5 N7 N NH0 0 -3.577 -0.409 -0.745 +8HN C17 C21 C CH2 0 -4.285 -1.990 1.056 +8HN C18 C22 C C 0 -5.143 -2.183 2.294 +8HN O1 O2 O O 0 -4.771 -1.605 3.337 +8HN O O3 O OC -1 -6.156 -2.905 2.177 +8HN H1 H1 H H 0 5.325 1.443 -2.898 +8HN H2 H2 H H 0 7.173 0.752 -1.454 +8HN H3 H3 H H 0 -1.321 0.089 -2.223 +8HN H4 H4 H H 0 1.001 2.906 2.937 +8HN H5 H5 H H 0 -3.614 -0.214 -2.781 +8HN H6 H6 H H 0 -3.904 -1.706 -2.291 +8HN H7 H7 H H 0 -5.689 0.527 -2.158 +8HN H8 H8 H H 0 -6.032 -0.941 -2.709 +8HN H9 H9 H H 0 -6.629 -0.294 -0.279 +8HN H10 H10 H H 0 -6.251 -1.792 -0.639 +8HN H11 H11 H H 0 -4.774 0.015 0.858 +8HN H12 H12 H H 0 4.920 -0.100 1.806 +8HN H13 H13 H H 0 4.316 -1.466 1.325 +8HN H14 H14 H H 0 6.715 -1.427 1.735 +8HN H15 H15 H H 0 6.241 -2.149 0.425 +8HN H16 H16 H H 0 2.413 -0.267 0.291 +8HN H17 H17 H H 0 3.065 1.648 -3.196 +8HN H18 H18 H H 0 0.877 0.961 -2.549 +8HN H19 H19 H H 0 -4.364 -2.785 0.490 +8HN H20 H20 H H 0 -3.349 -1.922 1.334 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8HN C1 C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +8HN C2 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(N[6]C[6]H){1|C<3>,1|C<4>,1|O<1>,4|H<1>} +8HN C3 C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(C[6]C[6]HH){1|N<3>,2|C<3>,4|H<1>} +8HN N6 N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(H){1|C<4>,2|C<3>,3|H<1>} +8HN C7 C[6](C[6]N[5]N[6])(C[6]N[5a,6]N)(H){1|C<3>,1|N<2>,2|C<4>} +8HN C8 C[6](N[6]C[5a,6])(C[6]C[6]H)(N[5]C[5]2){1|C<3>,2|N<3>,3|C<4>,3|H<1>} +8HN C9 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]){1|C<3>,1|H<1>,2|N<3>} +8HN C10 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(H){1|C<3>,1|N<2>} +8HN C11 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)(CN){2|C<3>} +8HN C12 C(C[5a]C[5a,6]C[5a])(N) +8HN C13 C[5](N[5]C[5]C[6])(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,3|H<1>} +8HN C14 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,1|C<4>,1|H<1>} +8HN C15 C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>} +8HN C16 C[5](N[5]C[5]C[6])(C[5]C[5]HH)(CCHH)(H){1|C<3>,1|N<2>,4|H<1>} +8HN C19 C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(H)2{1|H<1>,1|N<3>,1|O<1>,2|C<3>} +8HN C20 C[6](C[6]C[6,6a]HH)(C[6]N[6]O)(H)2{1|H<1>,2|C<3>} +8HN C21 C[6](N[6]C[6,6a]H)(C[6]C[6]HH)(O){2|C<3>,2|H<1>} +8HN O2 O(C[6]C[6]N[6]) +8HN C4 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|N<3>,3|H<1>} +8HN C5 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(NC[6]H){1|C<3>,1|C<4>,1|H<1>} +8HN C C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +8HN N N(C[6]N[5a,6]C[6])(C[6a]C[6a]2)(H) +8HN C6 C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(NC[6a]H){1|N<2>,1|N<3>,2|C<3>} +8HN N2 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]N){1|C<2>,1|C<3>,2|H<1>} +8HN N3 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|C<3>,1|N<2>,1|N<3>} +8HN N4 N(CC[5a]) +8HN N1 N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]N[5]){1|C<2>,1|H<1>,1|N<2>,2|C<3>,2|C<4>} +8HN N5 N[5](C[6]C[6]N[6])(C[5]C[5]CH)(C[5]C[5]HH){2|C<3>,5|H<1>} +8HN C17 C(C[5]C[5]N[5]H)(COO)(H)2 +8HN C18 C(CC[5]HH)(O)2 +8HN O1 O(CCO) +8HN O O(CCO) +8HN H1 H(C[6a]C[6,6a]C[6a]) +8HN H2 H(N[6]C[6,6a]C[6]) +8HN H3 H(C[6]C[6]2) +8HN H4 H(C[5a]C[5a]N[5a]) +8HN H5 H(C[5]C[5]N[5]H) +8HN H6 H(C[5]C[5]N[5]H) +8HN H7 H(C[5]C[5]2H) +8HN H8 H(C[5]C[5]2H) +8HN H9 H(C[5]C[5]2H) +8HN H10 H(C[5]C[5]2H) +8HN H11 H(C[5]C[5]N[5]C) +8HN H12 H(C[6]C[6,6a]C[6]H) +8HN H13 H(C[6]C[6,6a]C[6]H) +8HN H14 H(C[6]C[6]2H) +8HN H15 H(C[6]C[6]2H) +8HN H16 H(C[6a]C[6,6a]C[6a]) +8HN H17 H(C[6a]C[6a]2) +8HN H18 H(NC[6a]C[6]) +8HN H19 H(CC[5]CH) +8HN H20 H(CC[5]CH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8HN C21 O2 DOUBLE n 1.233 0.0100 1.233 0.0100 -8HN N6 C21 SINGLE n 1.345 0.0100 1.345 0.0100 -8HN C20 C21 SINGLE n 1.497 0.0100 1.497 0.0100 -8HN C2 N6 SINGLE n 1.412 0.0100 1.412 0.0100 -8HN C1 C2 DOUBLE y 1.388 0.0100 1.388 0.0100 -8HN C1 C SINGLE y 1.369 0.0100 1.369 0.0100 -8HN C2 C3 SINGLE y 1.399 0.0100 1.399 0.0100 -8HN C19 C20 SINGLE n 1.507 0.0200 1.507 0.0200 -8HN C18 O1 DOUBLE n 1.247 0.0187 1.247 0.0187 -8HN C3 C19 SINGLE n 1.502 0.0100 1.502 0.0100 -8HN C5 C DOUBLE y 1.395 0.0130 1.395 0.0130 -8HN C3 C4 DOUBLE y 1.391 0.0100 1.391 0.0100 -8HN C15 C16 SINGLE n 1.532 0.0100 1.532 0.0100 -8HN C14 C15 SINGLE n 1.523 0.0139 1.523 0.0139 -8HN C18 O SINGLE n 1.247 0.0187 1.247 0.0187 -8HN C17 C18 SINGLE n 1.519 0.0106 1.519 0.0106 -8HN C4 C5 SINGLE y 1.392 0.0100 1.392 0.0100 -8HN C5 N SINGLE n 1.420 0.0105 1.420 0.0105 -8HN C16 C17 SINGLE n 1.527 0.0100 1.527 0.0100 -8HN C16 N5 SINGLE n 1.467 0.0141 1.467 0.0141 -8HN C13 C14 SINGLE n 1.515 0.0137 1.515 0.0137 -8HN C7 C6 DOUBLE y 1.398 0.0160 1.398 0.0160 -8HN C7 C8 SINGLE y 1.430 0.0200 1.430 0.0200 -8HN N C6 SINGLE n 1.350 0.0162 1.350 0.0162 -8HN C8 N5 SINGLE n 1.388 0.0200 1.388 0.0200 -8HN C13 N5 SINGLE n 1.463 0.0100 1.463 0.0100 -8HN C6 N2 SINGLE y 1.379 0.0122 1.379 0.0122 -8HN C8 N1 DOUBLE y 1.327 0.0200 1.327 0.0200 -8HN C9 N2 SINGLE y 1.372 0.0113 1.372 0.0113 -8HN N2 N3 SINGLE y 1.366 0.0181 1.366 0.0181 -8HN C9 N1 SINGLE y 1.345 0.0116 1.345 0.0116 -8HN C9 C11 DOUBLE y 1.399 0.0200 1.399 0.0200 -8HN C10 N3 DOUBLE y 1.315 0.0104 1.315 0.0104 -8HN C10 C11 SINGLE y 1.371 0.0200 1.371 0.0200 -8HN C11 C12 SINGLE n 1.420 0.0100 1.420 0.0100 -8HN C12 N4 TRIPLE n 1.149 0.0200 1.149 0.0200 -8HN C1 H1 SINGLE n 1.082 0.0130 0.942 0.0101 -8HN N6 H2 SINGLE n 1.016 0.0100 0.889 0.0200 -8HN C7 H3 SINGLE n 1.082 0.0130 0.941 0.0156 -8HN C10 H4 SINGLE n 1.082 0.0130 0.943 0.0179 -8HN C13 H5 SINGLE n 1.089 0.0100 0.981 0.0101 -8HN C13 H6 SINGLE n 1.089 0.0100 0.981 0.0101 -8HN C14 H7 SINGLE n 1.089 0.0100 0.987 0.0200 -8HN C14 H8 SINGLE n 1.089 0.0100 0.987 0.0200 -8HN C15 H9 SINGLE n 1.089 0.0100 0.983 0.0200 -8HN C15 H10 SINGLE n 1.089 0.0100 0.983 0.0200 -8HN C16 H11 SINGLE n 1.089 0.0100 0.996 0.0100 -8HN C19 H12 SINGLE n 1.089 0.0100 0.973 0.0100 -8HN C19 H13 SINGLE n 1.089 0.0100 0.973 0.0100 -8HN C20 H14 SINGLE n 1.089 0.0100 0.970 0.0136 -8HN C20 H15 SINGLE n 1.089 0.0100 0.970 0.0136 -8HN C4 H16 SINGLE n 1.082 0.0130 0.945 0.0200 -8HN C H17 SINGLE n 1.082 0.0130 0.948 0.0144 -8HN N H18 SINGLE n 1.016 0.0100 0.879 0.0200 -8HN C17 H19 SINGLE n 1.089 0.0100 0.980 0.0186 -8HN C17 H20 SINGLE n 1.089 0.0100 0.980 0.0186 +8HN C21 O2 DOUBLE n 1.233 0.0100 1.233 0.0100 +8HN N6 C21 SINGLE n 1.346 0.0100 1.346 0.0100 +8HN C20 C21 SINGLE n 1.497 0.0100 1.497 0.0100 +8HN C2 N6 SINGLE n 1.411 0.0100 1.411 0.0100 +8HN C1 C2 DOUBLE y 1.388 0.0100 1.388 0.0100 +8HN C1 C SINGLE y 1.366 0.0185 1.366 0.0185 +8HN C2 C3 SINGLE y 1.400 0.0100 1.400 0.0100 +8HN C19 C20 SINGLE n 1.504 0.0200 1.504 0.0200 +8HN C18 O1 DOUBLE n 1.249 0.0161 1.249 0.0161 +8HN C3 C19 SINGLE n 1.503 0.0100 1.503 0.0100 +8HN C5 C DOUBLE y 1.393 0.0123 1.393 0.0123 +8HN C3 C4 DOUBLE y 1.382 0.0100 1.382 0.0100 +8HN C15 C16 SINGLE n 1.533 0.0131 1.533 0.0131 +8HN C14 C15 SINGLE n 1.518 0.0185 1.518 0.0185 +8HN C18 O SINGLE n 1.249 0.0161 1.249 0.0161 +8HN C17 C18 SINGLE n 1.518 0.0135 1.518 0.0135 +8HN C4 C5 SINGLE y 1.389 0.0109 1.389 0.0109 +8HN C5 N SINGLE n 1.419 0.0131 1.419 0.0131 +8HN C16 C17 SINGLE n 1.530 0.0100 1.530 0.0100 +8HN C16 N5 SINGLE n 1.470 0.0155 1.470 0.0155 +8HN C13 C14 SINGLE n 1.516 0.0186 1.516 0.0186 +8HN C7 C6 DOUBLE n 1.378 0.0162 1.378 0.0162 +8HN C7 C8 SINGLE n 1.384 0.0200 1.384 0.0200 +8HN N C6 SINGLE n 1.356 0.0179 1.356 0.0179 +8HN C8 N5 SINGLE n 1.405 0.0187 1.405 0.0187 +8HN C13 N5 SINGLE n 1.465 0.0101 1.465 0.0101 +8HN C6 N2 SINGLE n 1.382 0.0100 1.382 0.0100 +8HN C8 N1 DOUBLE n 1.330 0.0100 1.330 0.0100 +8HN C9 N2 SINGLE y 1.361 0.0194 1.361 0.0194 +8HN N2 N3 SINGLE y 1.380 0.0124 1.380 0.0124 +8HN C9 N1 SINGLE n 1.350 0.0100 1.350 0.0100 +8HN C9 C11 DOUBLE y 1.403 0.0200 1.403 0.0200 +8HN C10 N3 DOUBLE y 1.336 0.0200 1.336 0.0200 +8HN C10 C11 SINGLE y 1.361 0.0187 1.361 0.0187 +8HN C11 C12 SINGLE n 1.421 0.0100 1.421 0.0100 +8HN C12 N4 TRIPLE n 1.143 0.0100 1.143 0.0100 +8HN C1 H1 SINGLE n 1.085 0.0150 0.945 0.0154 +8HN N6 H2 SINGLE n 1.013 0.0120 0.863 0.0200 +8HN C7 H3 SINGLE n 1.085 0.0150 0.942 0.0196 +8HN C10 H4 SINGLE n 1.085 0.0150 0.946 0.0200 +8HN C13 H5 SINGLE n 1.092 0.0100 0.981 0.0103 +8HN C13 H6 SINGLE n 1.092 0.0100 0.981 0.0103 +8HN C14 H7 SINGLE n 1.092 0.0100 0.985 0.0194 +8HN C14 H8 SINGLE n 1.092 0.0100 0.985 0.0194 +8HN C15 H9 SINGLE n 1.092 0.0100 0.980 0.0163 +8HN C15 H10 SINGLE n 1.092 0.0100 0.980 0.0163 +8HN C16 H11 SINGLE n 1.092 0.0100 0.989 0.0162 +8HN C19 H12 SINGLE n 1.092 0.0100 0.974 0.0100 +8HN C19 H13 SINGLE n 1.092 0.0100 0.974 0.0100 +8HN C20 H14 SINGLE n 1.092 0.0100 0.972 0.0119 +8HN C20 H15 SINGLE n 1.092 0.0100 0.972 0.0119 +8HN C4 H16 SINGLE n 1.085 0.0150 0.940 0.0101 +8HN C H17 SINGLE n 1.085 0.0150 0.943 0.0112 +8HN N H18 SINGLE n 1.013 0.0120 0.873 0.0200 +8HN C17 H19 SINGLE n 1.092 0.0100 0.979 0.0125 +8HN C17 H20 SINGLE n 1.092 0.0100 0.979 0.0125 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -146,105 +204,106 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8HN C2 C1 C 120.109 1.50 -8HN C2 C1 H1 120.678 1.50 -8HN C C1 H1 119.212 3.00 -8HN N6 C2 C1 120.489 1.50 -8HN N6 C2 C3 119.392 1.50 -8HN C1 C2 C3 120.119 1.50 -8HN C2 C3 C19 119.386 1.50 -8HN C2 C3 C4 119.038 1.50 -8HN C19 C3 C4 121.576 1.75 -8HN C21 N6 C2 124.324 1.50 -8HN C21 N6 H2 117.576 1.83 -8HN C2 N6 H2 118.100 1.79 -8HN C6 C7 C8 119.734 1.50 -8HN C6 C7 H3 120.640 1.50 -8HN C8 C7 H3 119.626 2.56 -8HN C7 C8 N5 120.857 1.83 -8HN C7 C8 N1 122.895 1.66 -8HN N5 C8 N1 116.248 2.27 -8HN N2 C9 N1 123.587 1.50 -8HN N2 C9 C11 109.176 1.50 -8HN N1 C9 C11 127.237 1.50 -8HN N3 C10 C11 110.501 1.50 -8HN N3 C10 H4 123.743 1.55 -8HN C11 C10 H4 125.756 2.15 -8HN C9 C11 C10 105.990 1.50 -8HN C9 C11 C12 126.382 2.25 -8HN C10 C11 C12 127.628 1.90 -8HN C11 C12 N4 178.257 1.50 -8HN C14 C13 N5 103.376 1.50 -8HN C14 C13 H5 111.080 1.50 -8HN C14 C13 H6 111.080 1.50 -8HN N5 C13 H5 111.163 1.50 -8HN N5 C13 H6 111.163 1.50 -8HN H5 C13 H6 109.074 1.50 -8HN C15 C14 C13 104.494 1.99 -8HN C15 C14 H7 110.864 1.50 -8HN C15 C14 H8 110.864 1.50 -8HN C13 C14 H7 110.867 1.50 -8HN C13 C14 H8 110.867 1.50 -8HN H7 C14 H8 108.899 1.50 -8HN C16 C15 C14 104.777 1.54 -8HN C16 C15 H9 110.739 1.50 -8HN C16 C15 H10 110.739 1.50 -8HN C14 C15 H9 110.886 1.50 -8HN C14 C15 H10 110.886 1.50 -8HN H9 C15 H10 108.922 1.50 -8HN C15 C16 C17 113.745 2.48 -8HN C15 C16 N5 102.354 1.84 -8HN C15 C16 H11 109.695 1.50 -8HN C17 C16 N5 109.797 2.76 -8HN C17 C16 H11 109.199 1.50 -8HN N5 C16 H11 110.672 1.50 -8HN C20 C19 C3 111.063 1.50 -8HN C20 C19 H12 109.329 1.50 -8HN C20 C19 H13 109.329 1.50 -8HN C3 C19 H12 109.423 1.50 -8HN C3 C19 H13 109.423 1.50 -8HN H12 C19 H13 107.825 1.50 -8HN C21 C20 C19 113.513 1.50 -8HN C21 C20 H14 108.574 1.50 -8HN C21 C20 H15 108.574 1.50 -8HN C19 C20 H14 109.032 1.50 -8HN C19 C20 H15 109.032 1.50 -8HN H14 C20 H15 107.965 1.50 -8HN O2 C21 N6 121.142 1.50 -8HN O2 C21 C20 122.557 1.50 -8HN N6 C21 C20 116.301 1.50 -8HN C3 C4 C5 120.956 1.51 -8HN C3 C4 H16 119.282 1.50 -8HN C5 C4 H16 119.762 1.50 -8HN C C5 C4 119.573 2.37 -8HN C C5 N 119.955 2.62 -8HN C4 C5 N 120.472 2.92 -8HN C1 C C5 120.204 1.50 -8HN C1 C H17 119.675 1.50 -8HN C5 C H17 120.121 1.50 -8HN C5 N C6 126.474 2.64 -8HN C5 N H18 116.759 2.79 -8HN C6 N H18 116.767 2.17 -8HN C7 C6 N 120.770 3.00 -8HN C7 C6 N2 119.615 3.00 -8HN N C6 N2 119.615 3.00 -8HN C6 N2 C9 109.471 3.00 -8HN C6 N2 N3 109.471 3.00 -8HN C9 N2 N3 111.210 1.50 -8HN N2 N3 C10 104.585 1.50 -8HN C8 N1 C9 112.368 1.50 -8HN C16 N5 C8 123.944 1.78 -8HN C16 N5 C13 112.112 1.77 -8HN C8 N5 C13 123.944 1.78 -8HN C18 C17 C16 112.778 2.78 -8HN C18 C17 H19 108.627 1.50 -8HN C18 C17 H20 108.627 1.50 -8HN C16 C17 H19 109.026 1.50 -8HN C16 C17 H20 109.026 1.50 -8HN H19 C17 H20 107.468 1.50 -8HN O1 C18 O 125.713 2.50 -8HN O1 C18 C17 117.144 2.33 -8HN O C18 C17 117.144 2.33 +8HN C2 C1 C 120.369 1.50 +8HN C2 C1 H1 120.284 1.50 +8HN C C1 H1 119.347 3.00 +8HN N6 C2 C1 120.599 1.50 +8HN N6 C2 C3 119.817 1.50 +8HN C1 C2 C3 119.583 1.50 +8HN C2 C3 C19 119.305 1.50 +8HN C2 C3 C4 119.451 1.50 +8HN C19 C3 C4 121.245 3.00 +8HN C21 N6 C2 124.427 1.50 +8HN C21 N6 H2 117.503 3.00 +8HN C2 N6 H2 118.070 3.00 +8HN C6 C7 C8 119.907 2.73 +8HN C6 C7 H3 120.555 1.50 +8HN C8 C7 H3 119.539 3.00 +8HN C7 C8 N5 121.679 3.00 +8HN C7 C8 N1 121.883 1.50 +8HN N5 C8 N1 116.438 3.00 +8HN N2 C9 N1 121.219 3.00 +8HN N2 C9 C11 107.633 1.50 +8HN N1 C9 C11 131.148 3.00 +8HN N3 C10 C11 109.593 3.00 +8HN N3 C10 H4 124.881 1.50 +8HN C11 C10 H4 125.526 3.00 +8HN C9 C11 C10 107.494 3.00 +8HN C9 C11 C12 125.493 3.00 +8HN C10 C11 C12 127.013 3.00 +8HN C11 C12 N4 180.000 3.00 +8HN C14 C13 N5 102.993 1.50 +8HN C14 C13 H5 111.040 1.50 +8HN C14 C13 H6 111.040 1.50 +8HN N5 C13 H5 111.157 1.50 +8HN N5 C13 H6 111.157 1.50 +8HN H5 C13 H6 109.005 1.50 +8HN C15 C14 C13 103.127 1.50 +8HN C15 C14 H7 110.897 1.50 +8HN C15 C14 H8 110.897 1.50 +8HN C13 C14 H7 110.825 1.50 +8HN C13 C14 H8 110.825 1.50 +8HN H7 C14 H8 108.871 1.50 +8HN C16 C15 C14 105.446 3.00 +8HN C16 C15 H9 110.649 1.50 +8HN C16 C15 H10 110.649 1.50 +8HN C14 C15 H9 110.891 1.59 +8HN C14 C15 H10 110.891 1.59 +8HN H9 C15 H10 108.880 2.25 +8HN C15 C16 C17 113.650 2.56 +8HN C15 C16 N5 102.927 1.50 +8HN C15 C16 H11 109.499 1.75 +8HN C17 C16 N5 110.546 3.00 +8HN C17 C16 H11 109.167 1.65 +8HN N5 C16 H11 109.550 1.50 +8HN C20 C19 C3 110.993 1.50 +8HN C20 C19 H12 109.383 1.50 +8HN C20 C19 H13 109.383 1.50 +8HN C3 C19 H12 109.487 1.50 +8HN C3 C19 H13 109.487 1.50 +8HN H12 C19 H13 107.822 2.06 +8HN C21 C20 C19 113.379 2.96 +8HN C21 C20 H14 108.700 1.50 +8HN C21 C20 H15 108.700 1.50 +8HN C19 C20 H14 109.035 1.50 +8HN C19 C20 H15 109.035 1.50 +8HN H14 C20 H15 107.940 1.50 +8HN O2 C21 N6 121.305 1.50 +8HN O2 C21 C20 122.438 1.50 +8HN N6 C21 C20 116.257 1.50 +8HN C3 C4 C5 120.665 1.58 +8HN C3 C4 H16 119.484 1.50 +8HN C5 C4 H16 119.852 1.50 +8HN C C5 C4 119.345 3.00 +8HN C C5 N 120.019 3.00 +8HN C4 C5 N 120.636 3.00 +8HN C1 C C5 120.587 1.50 +8HN C1 C H17 119.570 1.50 +8HN C5 C H17 119.843 1.50 +8HN C5 N C6 126.836 3.00 +8HN C5 N H18 116.670 3.00 +8HN C6 N H18 116.493 3.00 +8HN C7 C6 N 122.514 3.00 +8HN C7 C6 N2 119.878 3.00 +8HN N C6 N2 117.608 3.00 +8HN C6 N2 C9 120.787 3.00 +8HN C6 N2 N3 130.292 3.00 +8HN C9 N2 N3 108.921 2.28 +8HN N2 N3 C10 106.359 3.00 +8HN C8 N1 C9 116.327 1.50 +8HN C16 N5 C8 123.903 3.00 +8HN C16 N5 C13 112.194 3.00 +8HN C8 N5 C13 123.903 3.00 +8HN C18 C17 C16 112.827 3.00 +8HN C18 C17 H19 108.667 1.50 +8HN C18 C17 H20 108.667 1.50 +8HN C16 C17 H19 108.985 1.50 +8HN C16 C17 H20 108.985 1.50 +8HN H19 C17 H20 107.522 1.73 +8HN O1 C18 O 125.999 3.00 +8HN O1 C18 C17 117.000 3.00 +8HN O C18 C17 117.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -255,38 +314,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8HN const_14 C C1 C2 N6 180.000 10.0 2 -8HN const_33 C5 C C1 C2 0.000 10.0 2 -8HN sp3_sp3_1 N5 C13 C14 C15 60.000 10.0 3 -8HN sp2_sp3_25 C16 N5 C13 C14 0.000 10.0 6 -8HN sp3_sp3_10 C13 C14 C15 C16 -60.000 10.0 3 -8HN sp3_sp3_20 C14 C15 C16 C17 180.000 10.0 3 -8HN sp2_sp3_5 C8 N5 C16 C17 -60.000 10.0 6 -8HN sp3_sp3_37 C15 C16 C17 C18 180.000 10.0 3 -8HN sp3_sp3_28 C3 C19 C20 C21 -60.000 10.0 3 -8HN sp2_sp3_10 O2 C21 C20 C19 180.000 10.0 6 -8HN const_26 C3 C4 C5 N 180.000 10.0 2 -8HN const_30 C1 C C5 N 180.000 10.0 2 -8HN sp2_sp2_21 C C5 N C6 180.000 5.0 2 -8HN const_17 N6 C2 C3 C19 0.000 10.0 2 -8HN sp2_sp2_3 C1 C2 N6 C21 180.000 5.0 2 -8HN sp2_sp2_29 C7 C6 N C5 180.000 5.0 2 -8HN sp2_sp2_15 N C6 N2 C9 180.000 5.0 2 -8HN const_sp2_sp2_6 C6 N2 N3 C10 180.000 5.0 2 -8HN sp2_sp3_20 O1 C18 C17 C16 120.000 10.0 6 -8HN sp2_sp3_13 C2 C3 C19 C20 0.000 10.0 6 -8HN const_21 C2 C3 C4 C5 0.000 10.0 2 -8HN sp2_sp2_7 O2 C21 N6 C2 180.000 5.0 2 -8HN sp2_sp2_11 N C6 C7 C8 180.000 5.0 2 -8HN sp2_sp2_26 C6 C7 C8 N5 180.000 5.0 2 -8HN sp2_sp2_19 C7 C8 N1 C9 0.000 5.0 2 -8HN sp2_sp2_33 C7 C8 N5 C16 180.000 5.0 2 -8HN const_sp2_sp2_1 N1 C9 N2 C6 0.000 5.0 2 -8HN sp2_sp2_17 N2 C9 N1 C8 0.000 5.0 2 -8HN const_39 C12 C11 C9 N2 180.000 10.0 2 -8HN const_sp2_sp2_7 C11 C10 N3 N2 0.000 5.0 2 -8HN const_10 N3 C10 C11 C12 180.000 10.0 2 -8HN other_tor_1 N4 C12 C11 C9 90.000 10.0 1 +8HN const_0 C C1 C2 N6 180.000 0.0 1 +8HN const_1 C5 C C1 C2 0.000 0.0 1 +8HN sp3_sp3_1 N5 C13 C14 C15 60.000 10.0 3 +8HN sp2_sp3_1 C16 N5 C13 C14 0.000 20.0 6 +8HN sp3_sp3_2 C13 C14 C15 C16 -60.000 10.0 3 +8HN sp3_sp3_3 C14 C15 C16 C17 180.000 10.0 3 +8HN sp2_sp3_2 C8 N5 C16 C17 -60.000 20.0 6 +8HN sp3_sp3_4 C15 C16 C17 C18 180.000 10.0 3 +8HN sp3_sp3_5 C3 C19 C20 C21 -60.000 10.0 3 +8HN sp2_sp3_3 O2 C21 C20 C19 180.000 20.0 6 +8HN const_2 C3 C4 C5 N 180.000 0.0 1 +8HN const_3 C1 C C5 N 180.000 0.0 1 +8HN sp2_sp2_1 C C5 N C6 180.000 5.0 2 +8HN const_4 N6 C2 C3 C19 0.000 0.0 1 +8HN sp2_sp2_2 C1 C2 N6 C21 180.000 5.0 1 +8HN sp2_sp2_3 C7 C6 N C5 180.000 5.0 2 +8HN sp2_sp2_4 N C6 N2 C9 180.000 5.0 1 +8HN const_5 C6 N2 N3 C10 180.000 0.0 1 +8HN sp2_sp3_4 O1 C18 C17 C16 120.000 20.0 6 +8HN sp2_sp3_5 C2 C3 C19 C20 0.000 20.0 6 +8HN const_6 C2 C3 C4 C5 0.000 0.0 1 +8HN sp2_sp2_5 O2 C21 N6 C2 180.000 5.0 1 +8HN sp2_sp2_6 N C6 C7 C8 180.000 5.0 1 +8HN sp2_sp2_7 C6 C7 C8 N5 180.000 5.0 1 +8HN sp2_sp2_8 C7 C8 N1 C9 0.000 5.0 1 +8HN sp2_sp2_9 C7 C8 N5 C16 180.000 5.0 2 +8HN const_7 N1 C9 N2 C6 0.000 0.0 1 +8HN sp2_sp2_10 N2 C9 N1 C8 0.000 5.0 1 +8HN const_8 C12 C11 C9 N2 180.000 0.0 1 +8HN const_9 C11 C10 N3 N2 0.000 0.0 1 +8HN const_10 N3 C10 C11 C12 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -295,76 +354,120 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8HN chir_1 C16 N5 C17 C15 positive +8HN chir_1 C16 N5 C17 C15 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8HN plan-1 C10 0.020 -8HN plan-1 C11 0.020 -8HN plan-1 C12 0.020 -8HN plan-1 C6 0.020 -8HN plan-1 C7 0.020 -8HN plan-1 C8 0.020 -8HN plan-1 C9 0.020 -8HN plan-1 H3 0.020 -8HN plan-1 H4 0.020 -8HN plan-1 N 0.020 -8HN plan-1 N1 0.020 -8HN plan-1 N2 0.020 -8HN plan-1 N3 0.020 -8HN plan-1 N5 0.020 -8HN plan-2 C 0.020 -8HN plan-2 C1 0.020 -8HN plan-2 C19 0.020 -8HN plan-2 C2 0.020 -8HN plan-2 C3 0.020 -8HN plan-2 C4 0.020 -8HN plan-2 C5 0.020 -8HN plan-2 H1 0.020 -8HN plan-2 H16 0.020 -8HN plan-2 H17 0.020 -8HN plan-2 N 0.020 -8HN plan-2 N6 0.020 -8HN plan-3 C2 0.020 -8HN plan-3 C21 0.020 -8HN plan-3 H2 0.020 -8HN plan-3 N6 0.020 -8HN plan-4 C20 0.020 -8HN plan-4 C21 0.020 -8HN plan-4 N6 0.020 -8HN plan-4 O2 0.020 -8HN plan-5 C5 0.020 -8HN plan-5 C6 0.020 -8HN plan-5 H18 0.020 -8HN plan-5 N 0.020 -8HN plan-6 C13 0.020 -8HN plan-6 C16 0.020 -8HN plan-6 C8 0.020 -8HN plan-6 N5 0.020 -8HN plan-7 C17 0.020 -8HN plan-7 C18 0.020 -8HN plan-7 O 0.020 -8HN plan-7 O1 0.020 +8HN plan-1 C 0.020 +8HN plan-1 C1 0.020 +8HN plan-1 C19 0.020 +8HN plan-1 C2 0.020 +8HN plan-1 C3 0.020 +8HN plan-1 C4 0.020 +8HN plan-1 C5 0.020 +8HN plan-1 H1 0.020 +8HN plan-1 H16 0.020 +8HN plan-1 H17 0.020 +8HN plan-1 N 0.020 +8HN plan-1 N6 0.020 +8HN plan-2 C10 0.020 +8HN plan-2 C11 0.020 +8HN plan-2 C12 0.020 +8HN plan-2 C6 0.020 +8HN plan-2 C9 0.020 +8HN plan-2 H4 0.020 +8HN plan-2 N1 0.020 +8HN plan-2 N2 0.020 +8HN plan-2 N3 0.020 +8HN plan-3 C2 0.020 +8HN plan-3 C21 0.020 +8HN plan-3 H2 0.020 +8HN plan-3 N6 0.020 +8HN plan-4 C6 0.020 +8HN plan-4 C7 0.020 +8HN plan-4 C8 0.020 +8HN plan-4 H3 0.020 +8HN plan-5 C7 0.020 +8HN plan-5 C8 0.020 +8HN plan-5 N1 0.020 +8HN plan-5 N5 0.020 +8HN plan-6 C20 0.020 +8HN plan-6 C21 0.020 +8HN plan-6 N6 0.020 +8HN plan-6 O2 0.020 +8HN plan-7 C5 0.020 +8HN plan-7 C6 0.020 +8HN plan-7 H18 0.020 +8HN plan-7 N 0.020 +8HN plan-8 C6 0.020 +8HN plan-8 C7 0.020 +8HN plan-8 N 0.020 +8HN plan-8 N2 0.020 +8HN plan-9 C13 0.020 +8HN plan-9 C16 0.020 +8HN plan-9 C8 0.020 +8HN plan-9 N5 0.020 +8HN plan-10 C17 0.020 +8HN plan-10 C18 0.020 +8HN plan-10 O 0.020 +8HN plan-10 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8HN ring-1 C1 YES +8HN ring-1 C2 YES +8HN ring-1 C3 YES +8HN ring-1 C4 YES +8HN ring-1 C5 YES +8HN ring-1 C YES +8HN ring-2 C13 NO +8HN ring-2 C14 NO +8HN ring-2 C15 NO +8HN ring-2 C16 NO +8HN ring-2 N5 NO +8HN ring-3 C2 NO +8HN ring-3 C3 NO +8HN ring-3 N6 NO +8HN ring-3 C19 NO +8HN ring-3 C20 NO +8HN ring-3 C21 NO +8HN ring-4 C7 NO +8HN ring-4 C8 NO +8HN ring-4 C9 NO +8HN ring-4 C6 NO +8HN ring-4 N2 NO +8HN ring-4 N1 NO +8HN ring-5 C9 YES +8HN ring-5 C10 YES +8HN ring-5 C11 YES +8HN ring-5 N2 YES +8HN ring-5 N3 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8HN InChI InChI 1.03 InChI=1S/C22H21N7O3/c23-11-14-12-24-29-19(25-15-4-5-17-13(8-15)3-6-20(30)26-17)10-18(27-22(14)29)28-7-1-2-16(28)9-21(31)32/h4-5,8,10,12,16,25H,1-3,6-7,9H2,(H,26,30)(H,31,32)/t16-/m0/s1 -8HN InChIKey InChI 1.03 HZSGYGFOUDGOKL-INIZCTEOSA-N -8HN SMILES_CANONICAL CACTVS 3.385 OC(=O)C[C@@H]1CCCN1c2cc(Nc3ccc4NC(=O)CCc4c3)n5ncc(C#N)c5n2 -8HN SMILES CACTVS 3.385 OC(=O)C[CH]1CCCN1c2cc(Nc3ccc4NC(=O)CCc4c3)n5ncc(C#N)c5n2 -8HN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc2c(cc1Nc3cc(nc4n3ncc4C#N)N5CCC[C@H]5CC(=O)O)CCC(=O)N2 -8HN SMILES "OpenEye OEToolkits" 2.0.6 c1cc2c(cc1Nc3cc(nc4n3ncc4C#N)N5CCCC5CC(=O)O)CCC(=O)N2 +8HN InChI InChI 1.03 "InChI=1S/C22H21N7O3/c23-11-14-12-24-29-19(25-15-4-5-17-13(8-15)3-6-20(30)26-17)10-18(27-22(14)29)28-7-1-2-16(28)9-21(31)32/h4-5,8,10,12,16,25H,1-3,6-7,9H2,(H,26,30)(H,31,32)/t16-/m0/s1" +8HN InChIKey InChI 1.03 HZSGYGFOUDGOKL-INIZCTEOSA-N +8HN SMILES_CANONICAL CACTVS 3.385 "OC(=O)C[C@@H]1CCCN1c2cc(Nc3ccc4NC(=O)CCc4c3)n5ncc(C#N)c5n2" +8HN SMILES CACTVS 3.385 "OC(=O)C[CH]1CCCN1c2cc(Nc3ccc4NC(=O)CCc4c3)n5ncc(C#N)c5n2" +8HN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1Nc3cc(nc4n3ncc4C#N)N5CCC[C@H]5CC(=O)O)CCC(=O)N2" +8HN SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1Nc3cc(nc4n3ncc4C#N)N5CCCC5CC(=O)O)CCC(=O)N2" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8HN acedrg 243 "dictionary generator" -8HN acedrg_database 11 "data source" -8HN rdkit 2017.03.2 "Chemoinformatics tool" -8HN refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8HN acedrg 326 "dictionary generator" +8HN acedrg_database 12 "data source" +8HN rdkit 2023.03.3 "Chemoinformatics tool" +8HN servalcat 0.4.120 'optimization tool' diff --git a/8/8KM.cif b/8/8KM.cif index 0a4fc3d63..81b41ae6f 100644 --- a/8/8KM.cif +++ b/8/8KM.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,113 +7,161 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8KM 8KM N-(4-cyano-3-cyclopropylphenyl)-1-(4-methylphenyl)methanesulfonamide NON-POLYMER 41 23 . -# +8KM 8KM "N-(4-cyano-3-cyclopropylphenyl)-1-(4-methylphenyl)methanesulfonamide" NON-POLYMER 41 23 . + data_comp_8KM -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8KM CAH C CH2 0 82.151 8.422 19.740 -8KM CAI C CH2 0 80.698 8.455 19.955 -8KM CAG C CH1 0 81.596 9.176 20.909 -8KM CAA C CR6 0 81.641 10.657 21.012 -8KM CAB C CR16 0 81.508 11.441 19.862 -8KM CAF C CR6 0 81.817 11.316 22.250 -8KM CAJ C CSP 0 81.961 10.577 23.480 -8KM NAK N NSP 0 82.079 9.954 24.438 -8KM CAE C CR16 0 81.855 12.710 22.306 -8KM CAD C CR16 0 81.721 13.458 21.154 -8KM CAC C CR6 0 81.545 12.826 19.933 -8KM NAL N NT1 0 81.415 13.621 18.756 -8KM SAM S S3 0 82.226 13.508 17.335 -8KM OAW O O 0 81.828 14.644 16.562 -8KM OAV O O 0 81.992 12.202 16.801 -8KM CAN C CH2 0 83.973 13.680 17.667 -8KM CAO C CR6 0 84.491 12.646 18.635 -8KM CAT C CR16 0 84.591 11.307 18.274 -8KM CAS C CR16 0 85.069 10.363 19.173 -8KM CAR C CR6 0 85.467 10.723 20.451 -8KM CAU C CH3 0 85.986 9.695 21.423 -8KM CAQ C CR16 0 85.371 12.060 20.807 -8KM CAP C CR16 0 84.896 13.011 19.916 -8KM H1 H H 0 82.620 7.593 19.922 -8KM H2 H H 0 82.515 8.934 19.001 -8KM H3 H H 0 80.158 8.988 19.350 -8KM H4 H H 0 80.265 7.646 20.269 -8KM H5 H H 0 81.711 8.714 21.758 -8KM H6 H H 0 81.389 11.026 19.040 -8KM H7 H H 0 81.972 13.144 23.127 -8KM H8 H H 0 81.748 14.398 21.197 -8KM H9 H H 0 80.669 14.038 18.673 -8KM H10 H H 0 84.139 14.573 18.025 -8KM H11 H H 0 84.462 13.604 16.824 -8KM H12 H H 0 84.326 11.035 17.412 -8KM H13 H H 0 85.126 9.460 18.911 -8KM H14 H H 0 86.605 10.116 22.042 -8KM H15 H H 0 86.445 8.991 20.938 -8KM H16 H H 0 85.244 9.314 21.920 -8KM H17 H H 0 85.637 12.326 21.671 -8KM H18 H H 0 84.839 13.912 20.184 +8KM CAH C1 C CH2 0 6.453 0.379 0.512 +8KM CAI C2 C CH2 0 6.182 0.131 -0.915 +8KM CAG C3 C CH1 0 5.399 -0.634 0.131 +8KM CAA C4 C CR6 0 3.955 -0.386 0.406 +8KM CAB C5 C CR16 0 3.033 -0.002 -0.573 +8KM CAF C6 C CR6 0 3.490 -0.594 1.718 +8KM CAJ C7 C CSP 0 4.390 -1.010 2.766 +8KM NAK N1 N NSP 0 5.103 -1.340 3.596 +8KM CAE C8 C CR16 0 2.147 -0.390 2.029 +8KM CAD C9 C CR16 0 1.257 0.006 1.052 +8KM CAC C10 C CR6 0 1.689 0.204 -0.250 +8KM NAL N2 N NH1 0 0.806 0.611 -1.296 +8KM SAM S1 S S3 0 -0.819 0.950 -1.303 +8KM OAW O1 O O 0 -1.105 1.839 -0.214 +8KM OAV O2 O O 0 -1.132 1.366 -2.640 +8KM CAN C11 C CH2 0 -1.669 -0.591 -1.005 +8KM CAO C12 C CR6 0 -3.101 -0.366 -0.604 +8KM CAT C13 C CR16 0 -4.095 -0.235 -1.559 +8KM CAS C14 C CR16 0 -5.412 -0.028 -1.187 +8KM CAR C15 C CR6 0 -5.779 0.053 0.144 +8KM CAU C16 C CH3 0 -7.219 0.282 0.546 +8KM CAQ C17 C CR16 0 -4.783 -0.075 1.095 +8KM CAP C18 C CR16 0 -3.464 -0.283 0.731 +8KM H1 H1 H H 0 6.154 1.223 0.891 +8KM H2 H2 H H 0 7.289 0.044 0.881 +8KM H3 H3 H H 0 6.851 -0.358 -1.426 +8KM H4 H4 H H 0 5.720 0.825 -1.416 +8KM H5 H5 H H 0 5.669 -1.568 0.238 +8KM H6 H6 H H 0 3.325 0.135 -1.456 +8KM H7 H7 H H 0 1.842 -0.521 2.909 +8KM H8 H8 H H 0 0.353 0.138 1.274 +8KM H9 H9 H H 0 1.166 0.702 -2.068 +8KM H10 H10 H H 0 -1.205 -1.079 -0.301 +8KM H11 H11 H H 0 -1.638 -1.132 -1.814 +8KM H12 H12 H H 0 -3.872 -0.289 -2.475 +8KM H13 H13 H H 0 -6.075 0.057 -1.854 +8KM H14 H14 H H 0 -7.812 -0.122 -0.112 +8KM H15 H15 H H 0 -7.395 1.236 0.594 +8KM H16 H16 H H 0 -7.387 -0.120 1.415 +8KM H17 H17 H H 0 -5.009 -0.022 2.010 +8KM H18 H18 H H 0 -2.803 -0.368 1.400 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8KM CAH C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>} +8KM CAI C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>} +8KM CAG C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(H){1|C<2>,1|H<1>,2|C<3>} +8KM CAA C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(C[3]C[3]2H){1|C<3>,1|N<3>,5|H<1>} +8KM CAB C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,2|C<4>,2|H<1>} +8KM CAF C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(CN){1|C<3>,2|C<4>,3|H<1>} +8KM CAJ C(C[6a]C[6a]2)(N) +8KM NAK N(CC[6a]) +8KM CAE C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +8KM CAD C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +8KM CAC C[6a](C[6a]C[6a]H)2(NHS){1|C<3>,1|C<4>,1|H<1>} +8KM NAL N(C[6a]C[6a]2)(SCOO)(H) +8KM SAM S(CC[6a]HH)(NC[6a]H)(O)2 +8KM OAW O(SCNO) +8KM OAV O(SCNO) +8KM CAN C(C[6a]C[6a]2)(SNOO)(H)2 +8KM CAO C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>} +8KM CAT C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +8KM CAS C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +8KM CAR C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,2|H<1>} +8KM CAU C(C[6a]C[6a]2)(H)3 +8KM CAQ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +8KM CAP C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +8KM H1 H(C[3]C[3]2H) +8KM H2 H(C[3]C[3]2H) +8KM H3 H(C[3]C[3]2H) +8KM H4 H(C[3]C[3]2H) +8KM H5 H(C[3]C[6a]C[3]2) +8KM H6 H(C[6a]C[6a]2) +8KM H7 H(C[6a]C[6a]2) +8KM H8 H(C[6a]C[6a]2) +8KM H9 H(NC[6a]S) +8KM H10 H(CC[6a]HS) +8KM H11 H(CC[6a]HS) +8KM H12 H(C[6a]C[6a]2) +8KM H13 H(C[6a]C[6a]2) +8KM H14 H(CC[6a]HH) +8KM H15 H(CC[6a]HH) +8KM H16 H(CC[6a]HH) +8KM H17 H(C[6a]C[6a]2) +8KM H18 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8KM SAM OAW DOUBLE n 1.431 0.0100 1.431 0.0100 -8KM SAM OAV DOUBLE n 1.431 0.0100 1.431 0.0100 -8KM SAM CAN SINGLE n 1.783 0.0100 1.783 0.0100 -8KM NAL SAM SINGLE n 1.631 0.0157 1.631 0.0157 -8KM CAN CAO SINGLE n 1.506 0.0100 1.506 0.0100 -8KM CAO CAT DOUBLE y 1.387 0.0100 1.387 0.0100 -8KM CAT CAS SINGLE y 1.384 0.0100 1.384 0.0100 -8KM CAO CAP SINGLE y 1.387 0.0100 1.387 0.0100 -8KM CAS CAR DOUBLE y 1.382 0.0115 1.382 0.0115 -8KM CAC NAL SINGLE n 1.423 0.0137 1.423 0.0137 -8KM CAQ CAP DOUBLE y 1.384 0.0100 1.384 0.0100 -8KM CAH CAI SINGLE n 1.469 0.0119 1.469 0.0119 -8KM CAH CAG SINGLE n 1.494 0.0189 1.494 0.0189 -8KM CAB CAC DOUBLE y 1.384 0.0100 1.384 0.0100 -8KM CAA CAB SINGLE y 1.391 0.0103 1.391 0.0103 -8KM CAD CAC SINGLE y 1.383 0.0100 1.383 0.0100 -8KM CAI CAG SINGLE n 1.494 0.0189 1.494 0.0189 -8KM CAR CAQ SINGLE y 1.382 0.0115 1.382 0.0115 -8KM CAR CAU SINGLE n 1.507 0.0176 1.507 0.0176 -8KM CAG CAA SINGLE n 1.478 0.0100 1.478 0.0100 -8KM CAA CAF DOUBLE y 1.402 0.0114 1.402 0.0114 -8KM CAE CAD DOUBLE y 1.377 0.0100 1.377 0.0100 -8KM CAF CAE SINGLE y 1.392 0.0100 1.392 0.0100 -8KM CAF CAJ SINGLE n 1.440 0.0102 1.440 0.0102 -8KM CAJ NAK TRIPLE n 1.149 0.0200 1.149 0.0200 -8KM CAH H1 SINGLE n 1.089 0.0100 0.970 0.0100 -8KM CAH H2 SINGLE n 1.089 0.0100 0.970 0.0100 -8KM CAI H3 SINGLE n 1.089 0.0100 0.970 0.0100 -8KM CAI H4 SINGLE n 1.089 0.0100 0.970 0.0100 -8KM CAG H5 SINGLE n 1.089 0.0100 0.977 0.0200 -8KM CAB H6 SINGLE n 1.082 0.0130 0.929 0.0100 -8KM CAE H7 SINGLE n 1.082 0.0130 0.936 0.0143 -8KM CAD H8 SINGLE n 1.082 0.0130 0.941 0.0138 -8KM NAL H9 SINGLE n 1.016 0.0100 0.859 0.0200 -8KM CAN H10 SINGLE n 1.089 0.0100 0.977 0.0139 -8KM CAN H11 SINGLE n 1.089 0.0100 0.977 0.0139 -8KM CAT H12 SINGLE n 1.082 0.0130 0.942 0.0167 -8KM CAS H13 SINGLE n 1.082 0.0130 0.942 0.0167 -8KM CAU H14 SINGLE n 1.089 0.0100 0.971 0.0135 -8KM CAU H15 SINGLE n 1.089 0.0100 0.971 0.0135 -8KM CAU H16 SINGLE n 1.089 0.0100 0.971 0.0135 -8KM CAQ H17 SINGLE n 1.082 0.0130 0.942 0.0167 -8KM CAP H18 SINGLE n 1.082 0.0130 0.942 0.0167 +8KM SAM OAW DOUBLE n 1.435 0.0100 1.435 0.0100 +8KM SAM OAV DOUBLE n 1.435 0.0100 1.435 0.0100 +8KM SAM CAN SINGLE n 1.784 0.0100 1.784 0.0100 +8KM NAL SAM SINGLE n 1.646 0.0200 1.646 0.0200 +8KM CAN CAO SINGLE n 1.502 0.0100 1.502 0.0100 +8KM CAO CAT DOUBLE y 1.384 0.0124 1.384 0.0124 +8KM CAT CAS SINGLE y 1.384 0.0132 1.384 0.0132 +8KM CAO CAP SINGLE y 1.384 0.0124 1.384 0.0124 +8KM CAS CAR DOUBLE y 1.382 0.0140 1.382 0.0140 +8KM CAC NAL SINGLE n 1.416 0.0128 1.416 0.0128 +8KM CAQ CAP DOUBLE y 1.384 0.0132 1.384 0.0132 +8KM CAH CAI SINGLE n 1.479 0.0200 1.479 0.0200 +8KM CAH CAG SINGLE n 1.501 0.0189 1.501 0.0189 +8KM CAB CAC DOUBLE y 1.393 0.0100 1.393 0.0100 +8KM CAA CAB SINGLE y 1.387 0.0149 1.387 0.0149 +8KM CAD CAC SINGLE y 1.384 0.0100 1.384 0.0100 +8KM CAI CAG SINGLE n 1.501 0.0189 1.501 0.0189 +8KM CAR CAQ SINGLE y 1.382 0.0140 1.382 0.0140 +8KM CAR CAU SINGLE n 1.505 0.0200 1.505 0.0200 +8KM CAG CAA SINGLE n 1.483 0.0100 1.483 0.0100 +8KM CAA CAF DOUBLE y 1.405 0.0100 1.405 0.0100 +8KM CAE CAD DOUBLE y 1.381 0.0100 1.381 0.0100 +8KM CAF CAE SINGLE y 1.396 0.0100 1.396 0.0100 +8KM CAF CAJ SINGLE n 1.442 0.0100 1.442 0.0100 +8KM CAJ NAK TRIPLE n 1.143 0.0104 1.143 0.0104 +8KM CAH H1 SINGLE n 1.092 0.0100 0.973 0.0200 +8KM CAH H2 SINGLE n 1.092 0.0100 0.973 0.0200 +8KM CAI H3 SINGLE n 1.092 0.0100 0.973 0.0200 +8KM CAI H4 SINGLE n 1.092 0.0100 0.973 0.0200 +8KM CAG H5 SINGLE n 1.092 0.0100 0.978 0.0171 +8KM CAB H6 SINGLE n 1.085 0.0150 0.941 0.0121 +8KM CAE H7 SINGLE n 1.085 0.0150 0.940 0.0176 +8KM CAD H8 SINGLE n 1.085 0.0150 0.942 0.0140 +8KM NAL H9 SINGLE n 1.013 0.0120 0.855 0.0200 +8KM CAN H10 SINGLE n 1.092 0.0100 0.973 0.0199 +8KM CAN H11 SINGLE n 1.092 0.0100 0.973 0.0199 +8KM CAT H12 SINGLE n 1.085 0.0150 0.944 0.0143 +8KM CAS H13 SINGLE n 1.085 0.0150 0.944 0.0143 +8KM CAU H14 SINGLE n 1.092 0.0100 0.972 0.0144 +8KM CAU H15 SINGLE n 1.092 0.0100 0.972 0.0144 +8KM CAU H16 SINGLE n 1.092 0.0100 0.972 0.0144 +8KM CAQ H17 SINGLE n 1.085 0.0150 0.944 0.0143 +8KM CAP H18 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -122,82 +169,83 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8KM CAI CAH CAG 60.077 2.22 -8KM CAI CAH H1 118.050 1.50 -8KM CAI CAH H2 118.050 1.50 -8KM CAG CAH H1 117.642 1.50 -8KM CAG CAH H2 117.642 1.50 -8KM H1 CAH H2 114.395 1.72 -8KM CAH CAI CAG 60.077 2.22 -8KM CAH CAI H3 118.050 1.50 -8KM CAH CAI H4 118.050 1.50 -8KM CAG CAI H3 117.642 1.50 -8KM CAG CAI H4 117.642 1.50 -8KM H3 CAI H4 114.395 1.72 -8KM CAH CAG CAI 58.853 1.50 -8KM CAH CAG CAA 122.784 1.68 -8KM CAH CAG H5 114.403 1.50 -8KM CAI CAG CAA 122.784 1.68 -8KM CAI CAG H5 114.403 1.50 -8KM CAA CAG H5 114.411 1.50 -8KM CAB CAA CAG 120.678 2.38 -8KM CAB CAA CAF 118.800 1.50 -8KM CAG CAA CAF 120.522 1.80 -8KM CAC CAB CAA 120.480 1.50 -8KM CAC CAB H6 120.075 1.50 -8KM CAA CAB H6 119.445 1.50 -8KM CAA CAF CAE 120.524 1.50 -8KM CAA CAF CAJ 119.901 1.50 -8KM CAE CAF CAJ 119.575 1.50 -8KM CAF CAJ NAK 177.968 1.50 -8KM CAD CAE CAF 119.999 1.50 -8KM CAD CAE H7 119.750 1.50 -8KM CAF CAE H7 120.251 1.50 -8KM CAC CAD CAE 119.901 1.50 -8KM CAC CAD H8 120.002 1.50 -8KM CAE CAD H8 120.097 1.50 -8KM NAL CAC CAB 119.940 1.94 -8KM NAL CAC CAD 119.763 2.04 -8KM CAB CAC CAD 120.296 2.01 -8KM SAM NAL CAC 121.658 3.00 -8KM SAM NAL H9 112.300 3.00 -8KM CAC NAL H9 115.343 3.00 -8KM OAW SAM OAV 119.199 1.50 -8KM OAW SAM CAN 107.939 1.50 -8KM OAW SAM NAL 106.907 1.78 -8KM OAV SAM CAN 107.939 1.50 -8KM OAV SAM NAL 106.907 1.78 -8KM CAN SAM NAL 106.340 1.53 -8KM SAM CAN CAO 110.831 1.74 -8KM SAM CAN H10 109.297 1.50 -8KM SAM CAN H11 109.297 1.50 -8KM CAO CAN H10 109.751 1.50 -8KM CAO CAN H11 109.751 1.50 -8KM H10 CAN H11 108.075 1.50 -8KM CAN CAO CAT 120.821 1.50 -8KM CAN CAO CAP 120.821 1.50 -8KM CAT CAO CAP 118.358 1.50 -8KM CAO CAT CAS 120.708 1.50 -8KM CAO CAT H12 119.668 1.50 -8KM CAS CAT H12 119.624 1.50 -8KM CAT CAS CAR 121.215 1.50 -8KM CAT CAS H13 119.523 1.50 -8KM CAR CAS H13 119.261 1.50 -8KM CAS CAR CAQ 117.797 1.50 -8KM CAS CAR CAU 121.102 1.50 -8KM CAQ CAR CAU 121.102 1.50 -8KM CAR CAU H14 109.567 1.50 -8KM CAR CAU H15 109.567 1.50 -8KM CAR CAU H16 109.567 1.50 -8KM H14 CAU H15 109.348 1.50 -8KM H14 CAU H16 109.348 1.50 -8KM H15 CAU H16 109.348 1.50 -8KM CAP CAQ CAR 121.215 1.50 -8KM CAP CAQ H17 119.523 1.50 -8KM CAR CAQ H17 119.261 1.50 -8KM CAO CAP CAQ 120.708 1.50 -8KM CAO CAP H18 119.668 1.50 -8KM CAQ CAP H18 119.624 1.50 +8KM CAI CAH CAG 60.957 1.50 +8KM CAI CAH H1 117.859 1.50 +8KM CAI CAH H2 117.859 1.50 +8KM CAG CAH H1 117.710 1.50 +8KM CAG CAH H2 117.710 1.50 +8KM H1 CAH H2 114.636 2.40 +8KM CAH CAI CAG 60.957 1.50 +8KM CAH CAI H3 117.859 1.50 +8KM CAH CAI H4 117.859 1.50 +8KM CAG CAI H3 117.710 1.50 +8KM CAG CAI H4 117.710 1.50 +8KM H3 CAI H4 114.636 2.40 +8KM CAH CAG CAI 58.833 1.50 +8KM CAH CAG CAA 120.969 1.50 +8KM CAH CAG H5 114.832 1.50 +8KM CAI CAG CAA 120.969 1.50 +8KM CAI CAG H5 114.832 1.50 +8KM CAA CAG H5 114.330 1.54 +8KM CAB CAA CAG 121.063 3.00 +8KM CAB CAA CAF 119.052 1.53 +8KM CAG CAA CAF 119.885 3.00 +8KM CAC CAB CAA 119.617 1.50 +8KM CAC CAB H6 120.488 1.50 +8KM CAA CAB H6 119.896 1.50 +8KM CAA CAF CAE 120.643 1.74 +8KM CAA CAF CAJ 119.793 1.97 +8KM CAE CAF CAJ 119.564 1.50 +8KM CAF CAJ NAK 180.000 3.00 +8KM CAD CAE CAF 120.326 1.50 +8KM CAD CAE H7 119.597 1.50 +8KM CAF CAE H7 120.076 1.50 +8KM CAC CAD CAE 120.075 1.50 +8KM CAC CAD H8 119.915 1.50 +8KM CAE CAD H8 120.010 1.50 +8KM NAL CAC CAB 119.930 3.00 +8KM NAL CAC CAD 119.783 3.00 +8KM CAB CAC CAD 120.287 3.00 +8KM SAM NAL CAC 125.707 3.00 +8KM SAM NAL H9 117.773 3.00 +8KM CAC NAL H9 116.520 3.00 +8KM OAW SAM OAV 119.473 2.00 +8KM OAW SAM CAN 107.929 1.50 +8KM OAW SAM NAL 106.971 3.00 +8KM OAV SAM CAN 107.929 1.50 +8KM OAV SAM NAL 106.971 3.00 +8KM CAN SAM NAL 105.895 2.55 +8KM SAM CAN CAO 111.269 3.00 +8KM SAM CAN H10 109.219 1.50 +8KM SAM CAN H11 109.219 1.50 +8KM CAO CAN H10 109.488 1.50 +8KM CAO CAN H11 109.488 1.50 +8KM H10 CAN H11 108.099 1.50 +8KM CAN CAO CAT 120.828 1.50 +8KM CAN CAO CAP 120.828 1.50 +8KM CAT CAO CAP 118.343 1.50 +8KM CAO CAT CAS 120.717 1.50 +8KM CAO CAT H12 119.644 1.50 +8KM CAS CAT H12 119.639 1.50 +8KM CAT CAS CAR 121.188 1.50 +8KM CAT CAS H13 119.531 1.50 +8KM CAR CAS H13 119.281 1.50 +8KM CAS CAR CAQ 117.846 1.50 +8KM CAS CAR CAU 121.077 1.75 +8KM CAQ CAR CAU 121.077 1.75 +8KM CAR CAU H14 109.565 1.50 +8KM CAR CAU H15 109.565 1.50 +8KM CAR CAU H16 109.565 1.50 +8KM H14 CAU H15 109.334 1.91 +8KM H14 CAU H16 109.334 1.91 +8KM H15 CAU H16 109.334 1.91 +8KM CAP CAQ CAR 121.188 1.50 +8KM CAP CAQ H17 119.531 1.50 +8KM CAR CAQ H17 119.281 1.50 +8KM CAO CAP CAQ 120.717 1.50 +8KM CAO CAP H18 119.644 1.50 +8KM CAQ CAP H18 119.639 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -208,25 +256,25 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8KM sp2_sp2_3 CAD CAC NAL SAM 0.000 5.0 2 -8KM sp2_sp3_4 H9 NAL SAM OAV 180.000 10.0 6 -8KM sp3_sp3_21 CAO CAN SAM NAL 60.000 10.0 3 -8KM sp2_sp3_10 CAP CAO CAN H10 -30.000 10.0 6 -8KM const_25 CAR CAS CAT CAO 0.000 10.0 2 -8KM sp2_sp2_1 CAB CAC NAL SAM 180.000 5.0 2 -8KM const_27 H13 CAS CAT CAO 180.000 10.0 2 -8KM const_33 CAP CAQ CAR CAS 0.000 10.0 2 -8KM sp2_sp3_16 CAQ CAR CAU H14 -30.000 10.0 6 -8KM const_36 H17 CAQ CAR CAU 0.000 10.0 2 -8KM const_39 H18 CAP CAQ CAR 180.000 10.0 2 -8KM sp2_sp3_23 CAF CAA CAG CAH 90.000 10.0 6 -8KM const_sp2_sp2_3 CAG CAA CAB CAC 180.000 5.0 2 -8KM other_tor_1 NAK CAJ CAF CAA 90.000 10.0 1 -8KM const_sp2_sp2_6 CAA CAB CAC NAL 180.000 5.0 2 -8KM other_tor_1 NAK CAJ CAF CAA 90.000 10.0 1 -8KM const_18 CAD CAE CAF CAJ 180.000 10.0 2 -8KM const_13 CAC CAD CAE CAF 0.000 10.0 2 -8KM const_11 NAL CAC CAD CAE 180.000 10.0 2 +8KM sp2_sp2_1 CAB CAC NAL SAM 180.000 5.0 2 +8KM sp2_sp3_1 CAC NAL SAM OAW 120.000 20.0 6 +8KM sp3_sp3_1 CAO CAN SAM OAW 180.000 10.0 3 +8KM sp2_sp3_2 CAT CAO CAN SAM -90.000 20.0 6 +8KM const_0 CAN CAO CAT CAS 180.000 0.0 1 +8KM const_1 CAN CAO CAP CAQ 180.000 0.0 1 +8KM const_2 CAR CAS CAT CAO 0.000 0.0 1 +8KM const_3 CAU CAR CAS CAT 180.000 0.0 1 +8KM sp2_sp3_3 CAS CAR CAU H15 -90.000 20.0 6 +8KM const_4 CAP CAQ CAR CAU 180.000 0.0 1 +8KM const_5 CAO CAP CAQ CAR 0.000 0.0 1 +8KM sp2_sp3_4 CAB CAA CAG H5 30.000 20.0 6 +8KM const_6 CAG CAA CAB CAC 180.000 0.0 1 +8KM const_7 CAG CAA CAF CAE 180.000 0.0 1 +8KM const_8 CAA CAB CAC NAL 180.000 0.0 1 +8KM const_9 CAD CAE CAF CAJ 180.000 0.0 1 +8KM const_10 CAC CAD CAE CAF 0.000 0.0 1 +8KM const_11 NAL CAC CAD CAE 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -235,56 +283,84 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8KM chir_1 CAG CAA CAH CAI both -8KM chir_2 SAM OAW OAV NAL both +8KM chir_1 CAG CAA CAH CAI both +8KM chir_2 SAM OAW OAV NAL both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8KM plan-1 CAA 0.020 -8KM plan-1 CAB 0.020 -8KM plan-1 CAC 0.020 -8KM plan-1 CAD 0.020 -8KM plan-1 CAE 0.020 -8KM plan-1 CAF 0.020 -8KM plan-1 CAG 0.020 -8KM plan-1 CAJ 0.020 -8KM plan-1 H6 0.020 -8KM plan-1 H7 0.020 -8KM plan-1 H8 0.020 -8KM plan-1 NAL 0.020 -8KM plan-2 CAN 0.020 -8KM plan-2 CAO 0.020 -8KM plan-2 CAP 0.020 -8KM plan-2 CAQ 0.020 -8KM plan-2 CAR 0.020 -8KM plan-2 CAS 0.020 -8KM plan-2 CAT 0.020 -8KM plan-2 CAU 0.020 -8KM plan-2 H12 0.020 -8KM plan-2 H13 0.020 -8KM plan-2 H17 0.020 -8KM plan-2 H18 0.020 +8KM plan-1 CAA 0.020 +8KM plan-1 CAB 0.020 +8KM plan-1 CAC 0.020 +8KM plan-1 CAD 0.020 +8KM plan-1 CAE 0.020 +8KM plan-1 CAF 0.020 +8KM plan-1 CAG 0.020 +8KM plan-1 CAJ 0.020 +8KM plan-1 H6 0.020 +8KM plan-1 H7 0.020 +8KM plan-1 H8 0.020 +8KM plan-1 NAL 0.020 +8KM plan-2 CAN 0.020 +8KM plan-2 CAO 0.020 +8KM plan-2 CAP 0.020 +8KM plan-2 CAQ 0.020 +8KM plan-2 CAR 0.020 +8KM plan-2 CAS 0.020 +8KM plan-2 CAT 0.020 +8KM plan-2 CAU 0.020 +8KM plan-2 H12 0.020 +8KM plan-2 H13 0.020 +8KM plan-2 H17 0.020 +8KM plan-2 H18 0.020 +8KM plan-3 CAC 0.020 +8KM plan-3 H9 0.020 +8KM plan-3 NAL 0.020 +8KM plan-3 SAM 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8KM ring-1 CAH NO +8KM ring-1 CAI NO +8KM ring-1 CAG NO +8KM ring-2 CAA YES +8KM ring-2 CAB YES +8KM ring-2 CAF YES +8KM ring-2 CAE YES +8KM ring-2 CAD YES +8KM ring-2 CAC YES +8KM ring-3 CAO YES +8KM ring-3 CAT YES +8KM ring-3 CAS YES +8KM ring-3 CAR YES +8KM ring-3 CAQ YES +8KM ring-3 CAP YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8KM SMILES ACDLabs 12.01 C1CC1c2c(ccc(c2)NS(Cc3ccc(cc3)C)(=O)=O)C#N -8KM InChI InChI 1.03 InChI=1S/C18H18N2O2S/c1-13-2-4-14(5-3-13)12-23(21,22)20-17-9-8-16(11-19)18(10-17)15-6-7-15/h2-5,8-10,15,20H,6-7,12H2,1H3 -8KM InChIKey InChI 1.03 PVSUTUAFYDGUTJ-UHFFFAOYSA-N -8KM SMILES_CANONICAL CACTVS 3.385 Cc1ccc(C[S](=O)(=O)Nc2ccc(C#N)c(c2)C3CC3)cc1 -8KM SMILES CACTVS 3.385 Cc1ccc(C[S](=O)(=O)Nc2ccc(C#N)c(c2)C3CC3)cc1 -8KM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1ccc(cc1)CS(=O)(=O)Nc2ccc(c(c2)C3CC3)C#N -8KM SMILES "OpenEye OEToolkits" 2.0.6 Cc1ccc(cc1)CS(=O)(=O)Nc2ccc(c(c2)C3CC3)C#N +8KM SMILES ACDLabs 12.01 "C1CC1c2c(ccc(c2)NS(Cc3ccc(cc3)C)(=O)=O)C#N" +8KM InChI InChI 1.03 "InChI=1S/C18H18N2O2S/c1-13-2-4-14(5-3-13)12-23(21,22)20-17-9-8-16(11-19)18(10-17)15-6-7-15/h2-5,8-10,15,20H,6-7,12H2,1H3" +8KM InChIKey InChI 1.03 PVSUTUAFYDGUTJ-UHFFFAOYSA-N +8KM SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(C[S](=O)(=O)Nc2ccc(C#N)c(c2)C3CC3)cc1" +8KM SMILES CACTVS 3.385 "Cc1ccc(C[S](=O)(=O)Nc2ccc(C#N)c(c2)C3CC3)cc1" +8KM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)CS(=O)(=O)Nc2ccc(c(c2)C3CC3)C#N" +8KM SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)CS(=O)(=O)Nc2ccc(c(c2)C3CC3)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8KM acedrg 243 "dictionary generator" -8KM acedrg_database 11 "data source" -8KM rdkit 2017.03.2 "Chemoinformatics tool" -8KM refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8KM acedrg 326 "dictionary generator" +8KM acedrg_database 12 "data source" +8KM rdkit 2023.03.3 "Chemoinformatics tool" +8KM servalcat 0.4.120 'optimization tool' diff --git a/8/8KP.cif b/8/8KP.cif index bf9861495..624d13f7f 100644 --- a/8/8KP.cif +++ b/8/8KP.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,116 +7,166 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8KP 8KP N-(4-cyano-3-ethyl-5-methylphenyl)-1-(4-methylphenyl)methanesulfonamide NON-POLYMER 43 23 . -# +8KP 8KP "N-(4-cyano-3-ethyl-5-methylphenyl)-1-(4-methylphenyl)methanesulfonamide" NON-POLYMER 43 23 . + data_comp_8KP -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8KP CAT C CH3 0 -2.857 -8.066 -20.476 -8KP CAS C CH2 0 -1.557 -8.799 -20.257 -8KP CAO C CR6 0 -1.665 -10.304 -20.461 -8KP CAK C CR16 0 -1.724 -11.151 -19.351 -8KP CAN C CR6 0 -1.709 -10.884 -21.748 -8KP CAQ C CSP 0 -1.651 -10.040 -22.917 -8KP NAR N NSP 0 -1.564 -9.363 -23.841 -8KP CAM C CR6 0 -1.808 -12.280 -21.916 -8KP CAP C CH3 0 -1.855 -12.920 -23.285 -8KP CAL C CR16 0 -1.863 -13.081 -20.782 -8KP CAJ C CR6 0 -1.823 -12.526 -19.511 -8KP NAI N NT1 0 -1.878 -13.387 -18.374 -8KP SAH S S3 0 -0.875 -13.458 -17.080 -8KP OAU O O 0 -0.856 -12.167 -16.466 -8KP OAV O O 0 -1.311 -14.578 -16.304 -8KP CAG C CH2 0 0.772 -13.830 -17.665 -8KP CAE C CR6 0 1.279 -12.823 -18.667 -8KP CAD C CR16 0 1.446 -13.172 -20.003 -8KP CAC C CR16 0 1.911 -12.245 -20.926 -8KP CAB C CR6 0 2.231 -10.950 -20.547 -8KP CAW C CH3 0 2.738 -9.951 -21.558 -8KP CAA C CR16 0 2.068 -10.606 -19.213 -8KP CAF C CR16 0 1.603 -11.526 -18.284 -8KP H1 H H 0 -2.781 -7.160 -20.133 -8KP H2 H H 0 -3.573 -8.529 -20.010 -8KP H3 H H 0 -3.058 -8.035 -21.427 -8KP H4 H H 0 -1.252 -8.624 -19.341 -8KP H5 H H 0 -0.879 -8.435 -20.865 -8KP H6 H H 0 -1.698 -10.778 -18.487 -8KP H7 H H 0 -1.925 -13.885 -23.197 -8KP H8 H H 0 -1.046 -12.701 -23.775 -8KP H9 H H 0 -2.626 -12.588 -23.773 -8KP H10 H H 0 -1.929 -14.015 -20.880 -8KP H11 H H 0 -2.648 -13.730 -18.209 -8KP H12 H H 0 0.769 -14.719 -18.070 -8KP H13 H H 0 1.379 -13.856 -16.900 -8KP H14 H H 0 1.234 -14.044 -20.288 -8KP H15 H H 0 2.014 -12.500 -21.827 -8KP H16 H H 0 2.919 -9.103 -21.120 -8KP H17 H H 0 2.068 -9.818 -22.248 -8KP H18 H H 0 3.555 -10.284 -21.963 -8KP H19 H H 0 2.279 -9.732 -18.933 -8KP H20 H H 0 1.501 -11.266 -17.384 +8KP CAT C1 C CH3 0 -2.583 -8.046 -20.016 +8KP CAS C2 C CH2 0 -1.392 -8.870 -20.453 +8KP CAO C3 C CR6 0 -1.699 -10.344 -20.664 +8KP CAK C4 C CR16 0 -1.482 -11.234 -19.631 +8KP CAN C5 C CR6 0 -2.203 -10.835 -21.885 +8KP CAQ C6 C CSP 0 -2.453 -9.948 -22.998 +8KP NAR N1 N NSP 0 -2.650 -9.246 -23.878 +8KP CAM C7 C CR6 0 -2.480 -12.202 -22.050 +8KP CAP C8 C CH3 0 -3.019 -12.745 -23.353 +8KP CAL C9 C CR16 0 -2.245 -13.057 -20.986 +8KP CAJ C10 C CR6 0 -1.747 -12.587 -19.780 +8KP NAI N2 N NH1 0 -1.534 -13.540 -18.736 +8KP SAH S1 S S3 0 -0.925 -13.434 -17.191 +8KP OAU O1 O O 0 -1.200 -12.158 -16.596 +8KP OAV O2 O O 0 -1.424 -14.606 -16.530 +8KP CAG C11 C CH2 0 0.847 -13.614 -17.316 +8KP CAE C12 C CR6 0 1.448 -12.727 -18.372 +8KP CAD C13 C CR16 0 1.717 -13.210 -19.642 +8KP CAC C14 C CR16 0 2.270 -12.390 -20.610 +8KP CAB C15 C CR6 0 2.574 -11.067 -20.342 +8KP CAW C16 C CH3 0 3.182 -10.175 -21.401 +8KP CAA C17 C CR16 0 2.310 -10.591 -19.071 +8KP CAF C18 C CR16 0 1.756 -11.405 -18.098 +8KP H1 H1 H H 0 -2.315 -7.120 -19.909 +8KP H2 H2 H H 0 -2.918 -8.385 -19.171 +8KP H3 H3 H H 0 -3.281 -8.105 -20.686 +8KP H4 H4 H H 0 -1.033 -8.487 -21.280 +8KP H5 H5 H H 0 -0.692 -8.784 -19.771 +8KP H6 H6 H H 0 -1.143 -10.909 -18.818 +8KP H7 H7 H H 0 -3.105 -13.713 -23.304 +8KP H8 H8 H H 0 -2.411 -12.521 -24.078 +8KP H9 H9 H H 0 -3.892 -12.356 -23.533 +8KP H10 H10 H H 0 -2.426 -13.974 -21.090 +8KP H11 H11 H H 0 -1.765 -14.342 -18.930 +8KP H12 H12 H H 0 1.245 -13.403 -16.453 +8KP H13 H13 H H 0 1.054 -14.545 -17.517 +8KP H14 H14 H H 0 1.516 -14.108 -19.852 +8KP H15 H15 H H 0 2.443 -12.738 -21.470 +8KP H16 H16 H H 0 2.913 -9.253 -21.249 +8KP H17 H17 H H 0 2.878 -10.455 -22.282 +8KP H18 H18 H H 0 4.151 -10.238 -21.362 +8KP H19 H19 H H 0 2.510 -9.691 -18.865 +8KP H20 H20 H H 0 1.582 -11.054 -17.239 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8KP CAT C(CC[6a]HH)(H)3 +8KP CAS C(C[6a]C[6a]2)(CH3)(H)2 +8KP CAO C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHH){1|C<3>,1|C<4>,1|N<3>} +8KP CAK C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +8KP CAN C[6a](C[6a]C[6a]C)2(CN){1|C<3>,2|H<1>} +8KP CAQ C(C[6a]C[6a]2)(N) +8KP NAR N(CC[6a]) +8KP CAM C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<3>,1|C<4>,1|N<3>} +8KP CAP C(C[6a]C[6a]2)(H)3 +8KP CAL C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +8KP CAJ C[6a](C[6a]C[6a]H)2(NHS){1|C<3>,2|C<4>} +8KP NAI N(C[6a]C[6a]2)(SCOO)(H) +8KP SAH S(CC[6a]HH)(NC[6a]H)(O)2 +8KP OAU O(SCNO) +8KP OAV O(SCNO) +8KP CAG C(C[6a]C[6a]2)(SNOO)(H)2 +8KP CAE C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>} +8KP CAD C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +8KP CAC C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +8KP CAB C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,2|H<1>} +8KP CAW C(C[6a]C[6a]2)(H)3 +8KP CAA C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +8KP CAF C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +8KP H1 H(CCHH) +8KP H2 H(CCHH) +8KP H3 H(CCHH) +8KP H4 H(CC[6a]CH) +8KP H5 H(CC[6a]CH) +8KP H6 H(C[6a]C[6a]2) +8KP H7 H(CC[6a]HH) +8KP H8 H(CC[6a]HH) +8KP H9 H(CC[6a]HH) +8KP H10 H(C[6a]C[6a]2) +8KP H11 H(NC[6a]S) +8KP H12 H(CC[6a]HS) +8KP H13 H(CC[6a]HS) +8KP H14 H(C[6a]C[6a]2) +8KP H15 H(C[6a]C[6a]2) +8KP H16 H(CC[6a]HH) +8KP H17 H(CC[6a]HH) +8KP H18 H(CC[6a]HH) +8KP H19 H(C[6a]C[6a]2) +8KP H20 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8KP CAQ NAR TRIPLE n 1.149 0.0200 1.149 0.0200 -8KP CAM CAP SINGLE n 1.504 0.0163 1.504 0.0163 -8KP CAN CAQ SINGLE n 1.440 0.0102 1.440 0.0102 -8KP CAN CAM SINGLE y 1.396 0.0150 1.396 0.0150 -8KP CAM CAL DOUBLE y 1.383 0.0123 1.383 0.0123 -8KP CAO CAN DOUBLE y 1.402 0.0119 1.402 0.0119 -8KP CAB CAW SINGLE n 1.507 0.0176 1.507 0.0176 -8KP CAL CAJ SINGLE y 1.384 0.0100 1.384 0.0100 -8KP CAC CAB SINGLE y 1.382 0.0115 1.382 0.0115 -8KP CAD CAC DOUBLE y 1.384 0.0100 1.384 0.0100 -8KP CAS CAO SINGLE n 1.518 0.0115 1.518 0.0115 -8KP CAO CAK SINGLE y 1.393 0.0100 1.393 0.0100 -8KP CAT CAS SINGLE n 1.508 0.0200 1.508 0.0200 -8KP CAB CAA DOUBLE y 1.382 0.0115 1.382 0.0115 -8KP CAE CAD SINGLE y 1.387 0.0100 1.387 0.0100 -8KP CAK CAJ DOUBLE y 1.384 0.0100 1.384 0.0100 -8KP CAJ NAI SINGLE n 1.423 0.0137 1.423 0.0137 -8KP CAA CAF SINGLE y 1.384 0.0100 1.384 0.0100 -8KP NAI SAH SINGLE n 1.631 0.0157 1.631 0.0157 -8KP CAE CAF DOUBLE y 1.387 0.0100 1.387 0.0100 -8KP CAG CAE SINGLE n 1.506 0.0100 1.506 0.0100 -8KP SAH CAG SINGLE n 1.783 0.0100 1.783 0.0100 -8KP SAH OAU DOUBLE n 1.431 0.0100 1.431 0.0100 -8KP SAH OAV DOUBLE n 1.431 0.0100 1.431 0.0100 -8KP CAT H1 SINGLE n 1.089 0.0100 0.972 0.0140 -8KP CAT H2 SINGLE n 1.089 0.0100 0.972 0.0140 -8KP CAT H3 SINGLE n 1.089 0.0100 0.972 0.0140 -8KP CAS H4 SINGLE n 1.089 0.0100 0.981 0.0138 -8KP CAS H5 SINGLE n 1.089 0.0100 0.981 0.0138 -8KP CAK H6 SINGLE n 1.082 0.0130 0.942 0.0139 -8KP CAP H7 SINGLE n 1.089 0.0100 0.971 0.0135 -8KP CAP H8 SINGLE n 1.089 0.0100 0.971 0.0135 -8KP CAP H9 SINGLE n 1.089 0.0100 0.971 0.0135 -8KP CAL H10 SINGLE n 1.082 0.0130 0.942 0.0139 -8KP NAI H11 SINGLE n 1.016 0.0100 0.859 0.0200 -8KP CAG H12 SINGLE n 1.089 0.0100 0.977 0.0139 -8KP CAG H13 SINGLE n 1.089 0.0100 0.977 0.0139 -8KP CAD H14 SINGLE n 1.082 0.0130 0.942 0.0167 -8KP CAC H15 SINGLE n 1.082 0.0130 0.942 0.0167 -8KP CAW H16 SINGLE n 1.089 0.0100 0.971 0.0135 -8KP CAW H17 SINGLE n 1.089 0.0100 0.971 0.0135 -8KP CAW H18 SINGLE n 1.089 0.0100 0.971 0.0135 -8KP CAA H19 SINGLE n 1.082 0.0130 0.942 0.0167 -8KP CAF H20 SINGLE n 1.082 0.0130 0.942 0.0167 +8KP CAQ NAR TRIPLE n 1.143 0.0104 1.143 0.0104 +8KP CAM CAP SINGLE n 1.506 0.0129 1.506 0.0129 +8KP CAN CAQ SINGLE n 1.444 0.0100 1.444 0.0100 +8KP CAN CAM SINGLE y 1.404 0.0100 1.404 0.0100 +8KP CAM CAL DOUBLE y 1.384 0.0100 1.384 0.0100 +8KP CAO CAN DOUBLE y 1.406 0.0100 1.406 0.0100 +8KP CAB CAW SINGLE n 1.505 0.0200 1.505 0.0200 +8KP CAL CAJ SINGLE y 1.384 0.0100 1.384 0.0100 +8KP CAC CAB SINGLE y 1.382 0.0140 1.382 0.0140 +8KP CAD CAC DOUBLE y 1.384 0.0132 1.384 0.0132 +8KP CAS CAO SINGLE n 1.516 0.0100 1.516 0.0100 +8KP CAO CAK SINGLE y 1.379 0.0100 1.379 0.0100 +8KP CAT CAS SINGLE n 1.508 0.0200 1.508 0.0200 +8KP CAB CAA DOUBLE y 1.382 0.0140 1.382 0.0140 +8KP CAE CAD SINGLE y 1.384 0.0124 1.384 0.0124 +8KP CAK CAJ DOUBLE y 1.384 0.0100 1.384 0.0100 +8KP CAJ NAI SINGLE n 1.416 0.0128 1.416 0.0128 +8KP CAA CAF SINGLE y 1.384 0.0132 1.384 0.0132 +8KP NAI SAH SINGLE n 1.646 0.0200 1.646 0.0200 +8KP CAE CAF DOUBLE y 1.384 0.0124 1.384 0.0124 +8KP CAG CAE SINGLE n 1.502 0.0100 1.502 0.0100 +8KP SAH CAG SINGLE n 1.784 0.0100 1.784 0.0100 +8KP SAH OAU DOUBLE n 1.435 0.0100 1.435 0.0100 +8KP SAH OAV DOUBLE n 1.435 0.0100 1.435 0.0100 +8KP CAT H1 SINGLE n 1.092 0.0100 0.970 0.0138 +8KP CAT H2 SINGLE n 1.092 0.0100 0.970 0.0138 +8KP CAT H3 SINGLE n 1.092 0.0100 0.970 0.0138 +8KP CAS H4 SINGLE n 1.092 0.0100 0.980 0.0136 +8KP CAS H5 SINGLE n 1.092 0.0100 0.980 0.0136 +8KP CAK H6 SINGLE n 1.085 0.0150 0.941 0.0133 +8KP CAP H7 SINGLE n 1.092 0.0100 0.972 0.0144 +8KP CAP H8 SINGLE n 1.092 0.0100 0.972 0.0144 +8KP CAP H9 SINGLE n 1.092 0.0100 0.972 0.0144 +8KP CAL H10 SINGLE n 1.085 0.0150 0.941 0.0133 +8KP NAI H11 SINGLE n 1.013 0.0120 0.855 0.0200 +8KP CAG H12 SINGLE n 1.092 0.0100 0.973 0.0199 +8KP CAG H13 SINGLE n 1.092 0.0100 0.973 0.0199 +8KP CAD H14 SINGLE n 1.085 0.0150 0.944 0.0143 +8KP CAC H15 SINGLE n 1.085 0.0150 0.944 0.0143 +8KP CAW H16 SINGLE n 1.092 0.0100 0.972 0.0144 +8KP CAW H17 SINGLE n 1.092 0.0100 0.972 0.0144 +8KP CAW H18 SINGLE n 1.092 0.0100 0.972 0.0144 +8KP CAA H19 SINGLE n 1.085 0.0150 0.944 0.0143 +8KP CAF H20 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -125,82 +174,83 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8KP CAS CAT H1 109.522 1.50 -8KP CAS CAT H2 109.522 1.50 -8KP CAS CAT H3 109.522 1.50 -8KP H1 CAT H2 109.417 1.50 -8KP H1 CAT H3 109.417 1.50 -8KP H2 CAT H3 109.417 1.50 -8KP CAO CAS CAT 113.135 1.75 -8KP CAO CAS H4 108.930 1.50 -8KP CAO CAS H5 108.930 1.50 -8KP CAT CAS H4 108.760 1.50 -8KP CAT CAS H5 108.760 1.50 -8KP H4 CAS H5 107.696 1.50 -8KP CAN CAO CAS 120.784 1.50 -8KP CAN CAO CAK 118.534 1.50 -8KP CAS CAO CAK 120.682 1.50 -8KP CAO CAK CAJ 120.280 1.50 -8KP CAO CAK H6 119.599 1.50 -8KP CAJ CAK H6 120.122 1.50 -8KP CAQ CAN CAM 119.072 1.54 -8KP CAQ CAN CAO 119.072 1.54 -8KP CAM CAN CAO 121.856 1.69 -8KP NAR CAQ CAN 177.968 1.50 -8KP CAP CAM CAN 121.589 1.50 -8KP CAP CAM CAL 119.876 1.50 -8KP CAN CAM CAL 118.534 1.50 -8KP CAM CAP H7 109.545 1.50 -8KP CAM CAP H8 109.545 1.50 -8KP CAM CAP H9 109.545 1.50 -8KP H7 CAP H8 109.348 1.50 -8KP H7 CAP H9 109.348 1.50 -8KP H8 CAP H9 109.348 1.50 -8KP CAM CAL CAJ 120.647 1.50 -8KP CAM CAL H10 119.358 1.50 -8KP CAJ CAL H10 119.995 1.50 -8KP CAL CAJ CAK 120.150 1.50 -8KP CAL CAJ NAI 119.925 1.94 -8KP CAK CAJ NAI 119.925 1.94 -8KP CAJ NAI SAH 121.658 3.00 -8KP CAJ NAI H11 115.343 3.00 -8KP SAH NAI H11 112.300 3.00 -8KP NAI SAH CAG 106.340 1.53 -8KP NAI SAH OAU 106.907 1.78 -8KP NAI SAH OAV 106.907 1.78 -8KP CAG SAH OAU 107.939 1.50 -8KP CAG SAH OAV 107.939 1.50 -8KP OAU SAH OAV 119.199 1.50 -8KP CAE CAG SAH 110.831 1.74 -8KP CAE CAG H12 109.751 1.50 -8KP CAE CAG H13 109.751 1.50 -8KP SAH CAG H12 109.297 1.50 -8KP SAH CAG H13 109.297 1.50 -8KP H12 CAG H13 108.075 1.50 -8KP CAD CAE CAF 118.358 1.50 -8KP CAD CAE CAG 120.821 1.50 -8KP CAF CAE CAG 120.821 1.50 -8KP CAC CAD CAE 120.708 1.50 -8KP CAC CAD H14 119.624 1.50 -8KP CAE CAD H14 119.668 1.50 -8KP CAB CAC CAD 121.215 1.50 -8KP CAB CAC H15 119.261 1.50 -8KP CAD CAC H15 119.523 1.50 -8KP CAW CAB CAC 121.102 1.50 -8KP CAW CAB CAA 121.102 1.50 -8KP CAC CAB CAA 117.797 1.50 -8KP CAB CAW H16 109.567 1.50 -8KP CAB CAW H17 109.567 1.50 -8KP CAB CAW H18 109.567 1.50 -8KP H16 CAW H17 109.348 1.50 -8KP H16 CAW H18 109.348 1.50 -8KP H17 CAW H18 109.348 1.50 -8KP CAB CAA CAF 121.215 1.50 -8KP CAB CAA H19 119.261 1.50 -8KP CAF CAA H19 119.523 1.50 -8KP CAA CAF CAE 120.708 1.50 -8KP CAA CAF H20 119.624 1.50 -8KP CAE CAF H20 119.668 1.50 +8KP CAS CAT H1 109.502 1.50 +8KP CAS CAT H2 109.502 1.50 +8KP CAS CAT H3 109.502 1.50 +8KP H1 CAT H2 109.418 1.57 +8KP H1 CAT H3 109.418 1.57 +8KP H2 CAT H3 109.418 1.57 +8KP CAO CAS CAT 113.477 3.00 +8KP CAO CAS H4 108.968 1.90 +8KP CAO CAS H5 108.968 1.90 +8KP CAT CAS H4 108.757 1.50 +8KP CAT CAS H5 108.757 1.50 +8KP H4 CAS H5 107.653 1.50 +8KP CAN CAO CAS 121.130 1.50 +8KP CAN CAO CAK 118.648 1.50 +8KP CAS CAO CAK 120.222 2.28 +8KP CAO CAK CAJ 120.332 1.50 +8KP CAO CAK H6 119.583 1.50 +8KP CAJ CAK H6 120.084 1.50 +8KP CAQ CAN CAM 118.443 1.50 +8KP CAQ CAN CAO 120.223 1.50 +8KP CAM CAN CAO 121.334 2.54 +8KP NAR CAQ CAN 180.000 3.00 +8KP CAP CAM CAN 121.434 1.50 +8KP CAP CAM CAL 119.918 1.50 +8KP CAN CAM CAL 118.648 1.50 +8KP CAM CAP H7 109.560 1.50 +8KP CAM CAP H8 109.560 1.50 +8KP CAM CAP H9 109.560 1.50 +8KP H7 CAP H8 109.334 1.91 +8KP H7 CAP H9 109.334 1.91 +8KP H8 CAP H9 109.334 1.91 +8KP CAM CAL CAJ 120.817 1.50 +8KP CAM CAL H10 119.259 1.50 +8KP CAJ CAL H10 119.925 1.50 +8KP CAL CAJ CAK 120.221 1.50 +8KP CAL CAJ NAI 119.890 3.00 +8KP CAK CAJ NAI 119.890 3.00 +8KP CAJ NAI SAH 125.707 3.00 +8KP CAJ NAI H11 116.520 3.00 +8KP SAH NAI H11 117.773 3.00 +8KP NAI SAH CAG 105.895 2.55 +8KP NAI SAH OAU 106.971 3.00 +8KP NAI SAH OAV 106.971 3.00 +8KP CAG SAH OAU 107.929 1.50 +8KP CAG SAH OAV 107.929 1.50 +8KP OAU SAH OAV 119.473 2.00 +8KP CAE CAG SAH 111.269 3.00 +8KP CAE CAG H12 109.488 1.50 +8KP CAE CAG H13 109.488 1.50 +8KP SAH CAG H12 109.219 1.50 +8KP SAH CAG H13 109.219 1.50 +8KP H12 CAG H13 108.099 1.50 +8KP CAD CAE CAF 118.343 1.50 +8KP CAD CAE CAG 120.828 1.50 +8KP CAF CAE CAG 120.828 1.50 +8KP CAC CAD CAE 120.717 1.50 +8KP CAC CAD H14 119.639 1.50 +8KP CAE CAD H14 119.644 1.50 +8KP CAB CAC CAD 121.188 1.50 +8KP CAB CAC H15 119.281 1.50 +8KP CAD CAC H15 119.531 1.50 +8KP CAW CAB CAC 121.077 1.75 +8KP CAW CAB CAA 121.077 1.75 +8KP CAC CAB CAA 117.846 1.50 +8KP CAB CAW H16 109.565 1.50 +8KP CAB CAW H17 109.565 1.50 +8KP CAB CAW H18 109.565 1.50 +8KP H16 CAW H17 109.334 1.91 +8KP H16 CAW H18 109.334 1.91 +8KP H17 CAW H18 109.334 1.91 +8KP CAB CAA CAF 121.188 1.50 +8KP CAB CAA H19 119.281 1.50 +8KP CAF CAA H19 119.531 1.50 +8KP CAA CAF CAE 120.717 1.50 +8KP CAA CAF H20 119.639 1.50 +8KP CAE CAF H20 119.644 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -211,27 +261,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8KP sp3_sp3_1 CAO CAS CAT H1 180.000 10.0 3 -8KP sp2_sp2_1 CAL CAJ NAI SAH 180.000 5.0 2 -8KP sp2_sp3_21 CAJ NAI SAH CAG -120.000 10.0 6 -8KP sp3_sp3_12 CAE CAG SAH NAI 60.000 10.0 3 -8KP sp2_sp3_26 CAD CAE CAG SAH -90.000 10.0 6 -8KP const_sp2_sp2_2 CAC CAD CAE CAG 180.000 5.0 2 -8KP const_47 CAG CAE CAF CAA 180.000 10.0 2 -8KP const_sp2_sp2_5 CAB CAC CAD CAE 0.000 5.0 2 -8KP const_11 CAW CAB CAC CAD 180.000 10.0 2 -8KP sp2_sp3_7 CAC CAB CAW H16 150.000 10.0 6 -8KP const_14 CAF CAA CAB CAW 180.000 10.0 2 -8KP sp2_sp3_14 CAN CAO CAS CAT -90.000 10.0 6 -8KP const_17 CAB CAA CAF CAE 0.000 10.0 2 -8KP const_42 CAJ CAK CAO CAS 180.000 10.0 2 -8KP const_24 CAQ CAN CAO CAS 0.000 10.0 2 -8KP const_39 NAI CAJ CAK CAO 180.000 10.0 2 -8KP other_tor_1 NAR CAQ CAN CAM 90.000 10.0 1 -8KP const_28 CAP CAM CAN CAQ 0.000 10.0 2 -8KP sp2_sp3_1 CAN CAM CAP H7 150.000 10.0 6 -8KP const_30 CAJ CAL CAM CAP 180.000 10.0 2 -8KP const_35 NAI CAJ CAL CAM 180.000 10.0 2 +8KP sp3_sp3_1 CAO CAS CAT H1 180.000 10.0 3 +8KP sp2_sp2_1 CAL CAJ NAI SAH 180.000 5.0 2 +8KP sp2_sp3_1 CAJ NAI SAH CAG -120.000 20.0 6 +8KP sp3_sp3_2 CAE CAG SAH NAI 60.000 10.0 3 +8KP sp2_sp3_2 CAD CAE CAG SAH -90.000 20.0 6 +8KP const_0 CAC CAD CAE CAG 180.000 0.0 1 +8KP const_1 CAG CAE CAF CAA 180.000 0.0 1 +8KP const_2 CAB CAC CAD CAE 0.000 0.0 1 +8KP const_3 CAW CAB CAC CAD 180.000 0.0 1 +8KP sp2_sp3_3 CAC CAB CAW H16 150.000 20.0 6 +8KP const_4 CAF CAA CAB CAW 180.000 0.0 1 +8KP sp2_sp3_4 CAN CAO CAS CAT -90.000 20.0 6 +8KP const_5 CAB CAA CAF CAE 0.000 0.0 1 +8KP const_6 CAJ CAK CAO CAS 180.000 0.0 1 +8KP const_7 CAQ CAN CAO CAS 0.000 0.0 1 +8KP const_8 NAI CAJ CAK CAO 180.000 0.0 1 +8KP const_9 CAP CAM CAN CAQ 0.000 0.0 1 +8KP sp2_sp3_5 CAN CAM CAP H7 150.000 20.0 6 +8KP const_10 CAJ CAL CAM CAP 180.000 0.0 1 +8KP const_11 NAI CAJ CAL CAM 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -240,55 +290,80 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8KP chir_1 SAH OAU OAV NAI both +8KP chir_1 SAH OAU OAV NAI both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8KP plan-1 CAJ 0.020 -8KP plan-1 CAK 0.020 -8KP plan-1 CAL 0.020 -8KP plan-1 CAM 0.020 -8KP plan-1 CAN 0.020 -8KP plan-1 CAO 0.020 -8KP plan-1 CAP 0.020 -8KP plan-1 CAQ 0.020 -8KP plan-1 CAS 0.020 -8KP plan-1 H10 0.020 -8KP plan-1 H6 0.020 -8KP plan-1 NAI 0.020 -8KP plan-2 CAA 0.020 -8KP plan-2 CAB 0.020 -8KP plan-2 CAC 0.020 -8KP plan-2 CAD 0.020 -8KP plan-2 CAE 0.020 -8KP plan-2 CAF 0.020 -8KP plan-2 CAG 0.020 -8KP plan-2 CAW 0.020 -8KP plan-2 H14 0.020 -8KP plan-2 H15 0.020 -8KP plan-2 H19 0.020 -8KP plan-2 H20 0.020 +8KP plan-1 CAJ 0.020 +8KP plan-1 CAK 0.020 +8KP plan-1 CAL 0.020 +8KP plan-1 CAM 0.020 +8KP plan-1 CAN 0.020 +8KP plan-1 CAO 0.020 +8KP plan-1 CAP 0.020 +8KP plan-1 CAQ 0.020 +8KP plan-1 CAS 0.020 +8KP plan-1 H10 0.020 +8KP plan-1 H6 0.020 +8KP plan-1 NAI 0.020 +8KP plan-2 CAA 0.020 +8KP plan-2 CAB 0.020 +8KP plan-2 CAC 0.020 +8KP plan-2 CAD 0.020 +8KP plan-2 CAE 0.020 +8KP plan-2 CAF 0.020 +8KP plan-2 CAG 0.020 +8KP plan-2 CAW 0.020 +8KP plan-2 H14 0.020 +8KP plan-2 H15 0.020 +8KP plan-2 H19 0.020 +8KP plan-2 H20 0.020 +8KP plan-3 CAJ 0.020 +8KP plan-3 H11 0.020 +8KP plan-3 NAI 0.020 +8KP plan-3 SAH 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8KP ring-1 CAO YES +8KP ring-1 CAK YES +8KP ring-1 CAN YES +8KP ring-1 CAM YES +8KP ring-1 CAL YES +8KP ring-1 CAJ YES +8KP ring-2 CAE YES +8KP ring-2 CAD YES +8KP ring-2 CAC YES +8KP ring-2 CAB YES +8KP ring-2 CAA YES +8KP ring-2 CAF YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8KP SMILES ACDLabs 12.01 CCc1cc(cc(c1C#N)C)NS(=O)(=O)Cc2ccc(cc2)C -8KP InChI InChI 1.03 InChI=1S/C18H20N2O2S/c1-4-16-10-17(9-14(3)18(16)11-19)20-23(21,22)12-15-7-5-13(2)6-8-15/h5-10,20H,4,12H2,1-3H3 -8KP InChIKey InChI 1.03 JJJGFSNVNAZOCI-UHFFFAOYSA-N -8KP SMILES_CANONICAL CACTVS 3.385 CCc1cc(N[S](=O)(=O)Cc2ccc(C)cc2)cc(C)c1C#N -8KP SMILES CACTVS 3.385 CCc1cc(N[S](=O)(=O)Cc2ccc(C)cc2)cc(C)c1C#N -8KP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CCc1cc(cc(c1C#N)C)NS(=O)(=O)Cc2ccc(cc2)C -8KP SMILES "OpenEye OEToolkits" 2.0.6 CCc1cc(cc(c1C#N)C)NS(=O)(=O)Cc2ccc(cc2)C +8KP SMILES ACDLabs 12.01 "CCc1cc(cc(c1C#N)C)NS(=O)(=O)Cc2ccc(cc2)C" +8KP InChI InChI 1.03 "InChI=1S/C18H20N2O2S/c1-4-16-10-17(9-14(3)18(16)11-19)20-23(21,22)12-15-7-5-13(2)6-8-15/h5-10,20H,4,12H2,1-3H3" +8KP InChIKey InChI 1.03 JJJGFSNVNAZOCI-UHFFFAOYSA-N +8KP SMILES_CANONICAL CACTVS 3.385 "CCc1cc(N[S](=O)(=O)Cc2ccc(C)cc2)cc(C)c1C#N" +8KP SMILES CACTVS 3.385 "CCc1cc(N[S](=O)(=O)Cc2ccc(C)cc2)cc(C)c1C#N" +8KP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1cc(cc(c1C#N)C)NS(=O)(=O)Cc2ccc(cc2)C" +8KP SMILES "OpenEye OEToolkits" 2.0.6 "CCc1cc(cc(c1C#N)C)NS(=O)(=O)Cc2ccc(cc2)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8KP acedrg 243 "dictionary generator" -8KP acedrg_database 11 "data source" -8KP rdkit 2017.03.2 "Chemoinformatics tool" -8KP refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8KP acedrg 326 "dictionary generator" +8KP acedrg_database 12 "data source" +8KP rdkit 2023.03.3 "Chemoinformatics tool" +8KP servalcat 0.4.120 'optimization tool' diff --git a/8/8M8.cif b/8/8M8.cif index 6d92d7293..dc1236fe4 100644 --- a/8/8M8.cif +++ b/8/8M8.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,74 +7,103 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8M8 8M8 3,4-dimethyl-5-(1~{H}-1,2,4-triazol-3-yl)thiophene-2-carbonitrile NON-POLYMER 22 14 . -# +8M8 8M8 "3,4-dimethyl-5-(1~{H}-1,2,4-triazol-3-yl)thiophene-2-carbonitrile" NON-POLYMER 22 14 . + data_comp_8M8 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8M8 C4 C CR5 0 93.443 86.737 -3.917 -8M8 C5 C CSP 0 94.727 86.445 -3.370 -8M8 C6 C CR5 0 89.567 87.269 -3.840 -8M8 N1 N NRD5 0 88.560 86.774 -4.603 -8M8 C7 C CR15 0 87.455 87.107 -3.958 -8M8 C8 C CH3 0 91.062 87.637 -6.708 -8M8 N2 N NR5 0 87.772 87.765 -2.858 -8M8 N3 N NRD5 0 89.114 87.884 -2.757 -8M8 N N NSP 0 95.770 86.239 -2.934 -8M8 C1 C CR5 0 93.070 87.058 -5.245 -8M8 C C CH3 0 94.000 87.165 -6.427 -8M8 S S S2 0 92.069 86.738 -2.966 -8M8 C3 C CR5 0 90.969 87.137 -4.166 -8M8 C2 C CR5 0 91.658 87.285 -5.379 -8M8 H2 H H 0 86.584 86.904 -4.238 -8M8 H3 H H 0 90.118 87.834 -6.607 -8M8 H4 H H 0 91.168 86.892 -7.322 -8M8 H5 H H 0 91.511 88.417 -7.073 -8M8 H1 H H 0 87.225 88.103 -2.244 -8M8 H6 H H 0 94.916 87.022 -6.141 -8M8 H7 H H 0 93.924 88.048 -6.825 -8M8 H8 H H 0 93.765 86.496 -7.090 +8M8 C4 C1 C CR5 0 93.509 86.822 -3.981 +8M8 C5 C2 C CSP 0 94.819 86.566 -3.476 +8M8 C6 C3 C CR5 0 89.614 87.385 -3.826 +8M8 N1 N1 N N20 0 88.584 87.733 -4.653 +8M8 C7 C4 C CR15 0 87.532 87.756 -3.856 +8M8 C8 C5 C CH3 0 91.018 87.525 -6.749 +8M8 N2 N2 N NH1 0 87.883 87.444 -2.626 +8M8 N3 N3 N N20 0 89.208 87.201 -2.580 +8M8 N N4 N NSP 0 95.869 86.360 -3.070 +8M8 C1 C6 C CR5 0 93.112 87.043 -5.308 +8M8 C C7 C CH3 0 94.092 87.036 -6.441 +8M8 S S1 S S2 0 92.153 86.894 -2.918 +8M8 C3 C8 C CR5 0 91.023 87.210 -4.188 +8M8 C2 C9 C CR5 0 91.700 87.268 -5.433 +8M8 H2 H2 H H 0 86.657 87.965 -4.125 +8M8 H3 H3 H H 0 90.090 87.254 -6.696 +8M8 H4 H4 H H 0 91.447 87.014 -7.454 +8M8 H5 H5 H H 0 91.067 88.472 -6.960 +8M8 H1 H1 H H 0 87.374 87.388 -1.913 +8M8 H6 H6 H H 0 94.999 87.048 -6.099 +8M8 H7 H7 H H 0 93.958 87.821 -6.996 +8M8 H8 H8 H H 0 93.961 86.236 -6.976 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8M8 C4 C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CN){1|C<3>,1|C<4>} +8M8 C5 C(C[5a]C[5a]S[5a])(N) +8M8 C6 C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>} +8M8 N1 N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H){1|C<3>,1|H<1>,1|S<2>} +8M8 C7 C[5a](N[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>} +8M8 C8 C(C[5a]C[5a]2)(H)3 +8M8 N2 N[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>} +8M8 N3 N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>} +8M8 N N(CC[5a]) +8M8 C1 C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3){1|C<3>} +8M8 C C(C[5a]C[5a]2)(H)3 +8M8 S S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){2|C<4>,2|N<2>} +8M8 C3 C[5a](C[5a]C[5a]C)(C[5a]N[5a]2)(S[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>,1|N<3>} +8M8 C2 C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(CH3){1|C<2>,2|N<2>} +8M8 H2 H(C[5a]N[5a]2) +8M8 H3 H(CC[5a]HH) +8M8 H4 H(CC[5a]HH) +8M8 H5 H(CC[5a]HH) +8M8 H1 H(N[5a]C[5a]N[5a]) +8M8 H6 H(CC[5a]HH) +8M8 H7 H(CC[5a]HH) +8M8 H8 H(CC[5a]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8M8 C8 C2 SINGLE n 1.497 0.0100 1.497 0.0100 -8M8 C1 C SINGLE n 1.507 0.0100 1.507 0.0100 -8M8 C1 C2 SINGLE y 1.401 0.0200 1.401 0.0200 -8M8 C3 C2 DOUBLE y 1.385 0.0200 1.385 0.0200 -8M8 C4 C1 DOUBLE y 1.404 0.0200 1.404 0.0200 -8M8 N1 C7 DOUBLE y 1.323 0.0100 1.323 0.0100 -8M8 C6 N1 SINGLE y 1.365 0.0200 1.365 0.0200 -8M8 C6 C3 SINGLE n 1.444 0.0100 1.444 0.0100 -8M8 S C3 SINGLE y 1.695 0.0200 1.695 0.0200 -8M8 C4 C5 SINGLE n 1.425 0.0143 1.425 0.0143 -8M8 C4 S SINGLE y 1.695 0.0200 1.695 0.0200 -8M8 C7 N2 SINGLE y 1.319 0.0100 1.319 0.0100 -8M8 C6 N3 DOUBLE y 1.325 0.0126 1.325 0.0126 -8M8 C5 N TRIPLE n 1.149 0.0200 1.149 0.0200 -8M8 N2 N3 SINGLE y 1.349 0.0100 1.349 0.0100 -8M8 C7 H2 SINGLE n 1.082 0.0130 0.937 0.0200 -8M8 C8 H3 SINGLE n 1.089 0.0100 0.971 0.0172 -8M8 C8 H4 SINGLE n 1.089 0.0100 0.971 0.0172 -8M8 C8 H5 SINGLE n 1.089 0.0100 0.971 0.0172 -8M8 N2 H1 SINGLE n 1.016 0.0100 0.889 0.0200 -8M8 C H6 SINGLE n 1.089 0.0100 0.971 0.0172 -8M8 C H7 SINGLE n 1.089 0.0100 0.971 0.0172 -8M8 C H8 SINGLE n 1.089 0.0100 0.971 0.0172 +8M8 C8 C2 SINGLE n 1.500 0.0100 1.500 0.0100 +8M8 C1 C SINGLE n 1.493 0.0103 1.493 0.0103 +8M8 C1 C2 SINGLE y 1.390 0.0200 1.390 0.0200 +8M8 C3 C2 DOUBLE y 1.384 0.0200 1.384 0.0200 +8M8 C4 C1 DOUBLE y 1.385 0.0200 1.385 0.0200 +8M8 N1 C7 DOUBLE y 1.321 0.0100 1.321 0.0100 +8M8 C6 N1 SINGLE y 1.364 0.0104 1.364 0.0104 +8M8 C6 C3 SINGLE n 1.458 0.0100 1.458 0.0100 +8M8 S C3 SINGLE y 1.732 0.0100 1.732 0.0100 +8M8 C4 C5 SINGLE n 1.426 0.0137 1.426 0.0137 +8M8 C4 S SINGLE y 1.730 0.0100 1.730 0.0100 +8M8 C7 N2 SINGLE y 1.324 0.0200 1.324 0.0200 +8M8 C6 N3 DOUBLE y 1.321 0.0100 1.321 0.0100 +8M8 C5 N TRIPLE n 1.145 0.0100 1.145 0.0100 +8M8 N2 N3 SINGLE y 1.348 0.0100 1.348 0.0100 +8M8 C7 H2 SINGLE n 1.085 0.0150 0.939 0.0200 +8M8 C8 H3 SINGLE n 1.092 0.0100 0.971 0.0135 +8M8 C8 H4 SINGLE n 1.092 0.0100 0.971 0.0135 +8M8 C8 H5 SINGLE n 1.092 0.0100 0.971 0.0135 +8M8 N2 H1 SINGLE n 1.013 0.0120 0.878 0.0200 +8M8 C H6 SINGLE n 1.092 0.0100 0.971 0.0135 +8M8 C H7 SINGLE n 1.092 0.0100 0.971 0.0135 +8M8 C H8 SINGLE n 1.092 0.0100 0.971 0.0135 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -83,43 +111,44 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8M8 C1 C4 C5 129.710 2.48 -8M8 C1 C4 S 108.085 3.00 -8M8 C5 C4 S 122.205 3.00 -8M8 C4 C5 N 178.257 1.50 -8M8 N1 C6 C3 123.645 3.00 -8M8 N1 C6 N3 112.710 1.50 -8M8 C3 C6 N3 123.645 3.00 -8M8 C7 N1 C6 105.720 1.52 -8M8 N1 C7 N2 109.333 1.50 -8M8 N1 C7 H2 125.265 1.50 -8M8 N2 C7 H2 125.402 1.50 -8M8 C2 C8 H3 109.729 1.50 -8M8 C2 C8 H4 109.729 1.50 -8M8 C2 C8 H5 109.729 1.50 -8M8 H3 C8 H4 109.190 1.68 -8M8 H3 C8 H5 109.190 1.68 -8M8 H4 C8 H5 109.190 1.68 -8M8 C7 N2 N3 109.188 1.50 -8M8 C7 N2 H1 128.593 2.86 -8M8 N3 N2 H1 122.219 3.00 -8M8 C6 N3 N2 103.049 1.50 -8M8 C C1 C2 124.418 2.29 -8M8 C C1 C4 127.709 1.50 -8M8 C2 C1 C4 107.873 2.27 -8M8 C1 C H6 109.729 1.50 -8M8 C1 C H7 109.729 1.50 -8M8 C1 C H8 109.729 1.50 -8M8 H6 C H7 109.190 1.68 -8M8 H6 C H8 109.190 1.68 -8M8 H7 C H8 109.190 1.68 -8M8 C3 S C4 108.085 3.00 -8M8 C2 C3 C6 130.645 3.00 -8M8 C2 C3 S 108.085 3.00 -8M8 C6 C3 S 121.271 3.00 -8M8 C8 C2 C1 124.108 2.29 -8M8 C8 C2 C3 128.019 1.50 -8M8 C1 C2 C3 107.873 2.27 +8M8 C1 C4 C5 127.437 3.00 +8M8 C1 C4 S 110.942 1.50 +8M8 C5 C4 S 121.620 1.50 +8M8 C4 C5 N 180.000 3.00 +8M8 N1 C6 C3 123.601 3.00 +8M8 N1 C6 N3 112.798 1.50 +8M8 C3 C6 N3 123.601 3.00 +8M8 C7 N1 C6 103.367 1.50 +8M8 N1 C7 N2 110.592 1.50 +8M8 N1 C7 H2 124.810 2.88 +8M8 N2 C7 H2 124.597 1.54 +8M8 C2 C8 H3 109.466 1.50 +8M8 C2 C8 H4 109.466 1.50 +8M8 C2 C8 H5 109.466 1.50 +8M8 H3 C8 H4 109.322 1.87 +8M8 H3 C8 H5 109.322 1.87 +8M8 H4 C8 H5 109.322 1.87 +8M8 C7 N2 N3 109.829 1.50 +8M8 C7 N2 H1 128.187 3.00 +8M8 N3 N2 H1 121.984 3.00 +8M8 C6 N3 N2 103.414 1.50 +8M8 C C1 C2 123.974 3.00 +8M8 C C1 C4 125.026 3.00 +8M8 C2 C1 C4 111.000 1.50 +8M8 C1 C H6 109.474 1.50 +8M8 C1 C H7 109.474 1.50 +8M8 C1 C H8 109.474 1.50 +8M8 H6 C H7 109.322 1.87 +8M8 H6 C H8 109.322 1.87 +8M8 H7 C H8 109.322 1.87 +8M8 C3 S C4 95.940 1.50 +8M8 C2 C3 C6 129.531 1.50 +8M8 C2 C3 S 110.451 1.50 +8M8 C6 C3 S 120.018 3.00 +8M8 C8 C2 C1 124.642 3.00 +8M8 C8 C2 C3 123.691 1.50 +8M8 C1 C2 C3 111.667 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -130,60 +159,78 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8M8 other_tor_1 N C5 C4 C1 90.000 10.0 1 -8M8 const_26 C5 C4 S C3 180.000 10.0 2 -8M8 const_sp2_sp2_4 C C1 C4 C5 0.000 5.0 2 -8M8 const_13 C2 C3 S C4 0.000 10.0 2 -8M8 const_12 C8 C2 C3 C6 0.000 10.0 2 -8M8 sp2_sp2_1 C2 C3 C6 N1 180.000 5.0 2 -8M8 const_16 C3 C6 N1 C7 180.000 10.0 2 -8M8 const_27 N1 C6 N3 N2 0.000 10.0 2 -8M8 const_17 N2 C7 N1 C6 0.000 10.0 2 -8M8 const_19 N1 C7 N2 N3 0.000 10.0 2 -8M8 sp2_sp3_1 C1 C2 C8 H3 150.000 10.0 6 -8M8 const_23 C7 N2 N3 C6 0.000 10.0 2 -8M8 sp2_sp3_7 C2 C1 C H6 150.000 10.0 6 -8M8 const_sp2_sp2_8 C C1 C2 C8 0.000 5.0 2 +8M8 const_0 C5 C4 S C3 180.000 0.0 1 +8M8 const_1 C C1 C4 C5 0.000 0.0 1 +8M8 const_2 C2 C3 S C4 0.000 0.0 1 +8M8 const_3 C8 C2 C3 C6 0.000 0.0 1 +8M8 sp2_sp2_1 C2 C3 C6 N1 180.000 5.0 2 +8M8 const_4 C3 C6 N1 C7 180.000 0.0 1 +8M8 const_5 N1 C6 N3 N2 0.000 0.0 1 +8M8 const_6 N2 C7 N1 C6 0.000 0.0 1 +8M8 const_7 N1 C7 N2 N3 0.000 0.0 1 +8M8 sp2_sp3_1 C1 C2 C8 H3 150.000 20.0 6 +8M8 const_8 C7 N2 N3 C6 0.000 0.0 1 +8M8 sp2_sp3_2 C2 C1 C H6 150.000 20.0 6 +8M8 const_9 C C1 C2 C8 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8M8 plan-1 C 0.020 -8M8 plan-1 C1 0.020 -8M8 plan-1 C2 0.020 -8M8 plan-1 C3 0.020 -8M8 plan-1 C4 0.020 -8M8 plan-1 C5 0.020 -8M8 plan-1 C6 0.020 -8M8 plan-1 C8 0.020 -8M8 plan-1 S 0.020 -8M8 plan-2 C3 0.020 -8M8 plan-2 C6 0.020 -8M8 plan-2 C7 0.020 -8M8 plan-2 H1 0.020 -8M8 plan-2 H2 0.020 -8M8 plan-2 N1 0.020 -8M8 plan-2 N2 0.020 -8M8 plan-2 N3 0.020 +8M8 plan-1 C 0.020 +8M8 plan-1 C1 0.020 +8M8 plan-1 C2 0.020 +8M8 plan-1 C3 0.020 +8M8 plan-1 C4 0.020 +8M8 plan-1 C5 0.020 +8M8 plan-1 C6 0.020 +8M8 plan-1 C8 0.020 +8M8 plan-1 S 0.020 +8M8 plan-2 C3 0.020 +8M8 plan-2 C6 0.020 +8M8 plan-2 C7 0.020 +8M8 plan-2 H1 0.020 +8M8 plan-2 H2 0.020 +8M8 plan-2 N1 0.020 +8M8 plan-2 N2 0.020 +8M8 plan-2 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8M8 ring-1 C4 YES +8M8 ring-1 C1 YES +8M8 ring-1 S YES +8M8 ring-1 C3 YES +8M8 ring-1 C2 YES +8M8 ring-2 C6 YES +8M8 ring-2 N1 YES +8M8 ring-2 C7 YES +8M8 ring-2 N2 YES +8M8 ring-2 N3 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8M8 InChI InChI 1.03 InChI=1S/C9H8N4S/c1-5-6(2)8(14-7(5)3-10)9-11-4-12-13-9/h4H,1-2H3,(H,11,12,13) -8M8 InChIKey InChI 1.03 JSWDWANQMNSAMK-UHFFFAOYSA-N -8M8 SMILES_CANONICAL CACTVS 3.385 Cc1c(C)c(sc1C#N)c2n[nH]cn2 -8M8 SMILES CACTVS 3.385 Cc1c(C)c(sc1C#N)c2n[nH]cn2 -8M8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1c(c(sc1C#N)c2nc[nH]n2)C -8M8 SMILES "OpenEye OEToolkits" 2.0.6 Cc1c(c(sc1C#N)c2nc[nH]n2)C +8M8 InChI InChI 1.03 "InChI=1S/C9H8N4S/c1-5-6(2)8(14-7(5)3-10)9-11-4-12-13-9/h4H,1-2H3,(H,11,12,13)" +8M8 InChIKey InChI 1.03 JSWDWANQMNSAMK-UHFFFAOYSA-N +8M8 SMILES_CANONICAL CACTVS 3.385 "Cc1c(C)c(sc1C#N)c2n[nH]cn2" +8M8 SMILES CACTVS 3.385 "Cc1c(C)c(sc1C#N)c2n[nH]cn2" +8M8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(sc1C#N)c2nc[nH]n2)C" +8M8 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(sc1C#N)c2nc[nH]n2)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8M8 acedrg 243 "dictionary generator" -8M8 acedrg_database 11 "data source" -8M8 rdkit 2017.03.2 "Chemoinformatics tool" -8M8 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8M8 acedrg 326 "dictionary generator" +8M8 acedrg_database 12 "data source" +8M8 rdkit 2023.03.3 "Chemoinformatics tool" +8M8 servalcat 0.4.120 'optimization tool' diff --git a/8/8MY.cif b/8/8MY.cif index 43c025f25..0c3ac59c7 100644 --- a/8/8MY.cif +++ b/8/8MY.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,103 +7,146 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8MY 8MY 4-({4-amino-6-[3-(hydroxymethyl)-1H-pyrazol-1-yl]pyrimidin-2-yl}amino)benzonitrile NON-POLYMER 36 23 . -# +8MY 8MY "4-({4-amino-6-[3-(hydroxymethyl)-1H-pyrazol-1-yl]pyrimidin-2-yl}amino)benzonitrile" NON-POLYMER 36 23 . + data_comp_8MY -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8MY C10 C CR6 0 -28.903 16.911 76.060 -8MY C13 C CR6 0 -29.289 14.654 76.771 -8MY C15 C CR15 0 -29.656 12.276 77.493 -8MY C17 C CR5 0 -27.516 11.723 77.556 -8MY C22 C CR16 0 -34.584 15.359 76.302 -8MY C02 C CSP 0 -36.645 13.460 78.753 -8MY C03 C CR6 0 -35.554 14.205 78.177 -8MY C04 C CR16 0 -34.420 14.488 78.939 -8MY C05 C CR16 0 -33.375 15.204 78.389 -8MY C06 C CR6 0 -33.440 15.646 77.060 -8MY C08 C CR6 0 -31.046 16.132 76.456 -8MY C12 C CR16 0 -28.388 15.648 76.404 -8MY C16 C CR15 0 -28.818 11.238 77.762 -8MY C18 C CH2 0 -26.224 10.989 77.713 -8MY C23 C CR16 0 -35.628 14.645 76.855 -8MY N01 N NSP 0 -37.489 12.830 79.211 -8MY N07 N NH1 0 -32.381 16.381 76.477 -8MY N09 N NRD6 0 -30.232 17.148 76.087 -8MY N11 N NH2 0 -28.119 17.928 75.695 -8MY N14 N NR5 0 -28.882 13.342 77.139 -8MY N20 N NRD5 0 -27.542 12.995 77.180 -8MY N21 N NRD6 0 -30.607 14.892 76.794 -8MY O19 O OH1 0 -25.904 10.249 76.548 -8MY H1 H H 0 -30.597 12.276 77.537 -8MY H2 H H 0 -34.637 15.654 75.410 -8MY H3 H H 0 -34.363 14.195 79.831 -8MY H4 H H 0 -32.612 15.392 78.906 -8MY H5 H H 0 -27.459 15.487 76.384 -8MY H6 H H 0 -29.061 10.357 78.034 -8MY H7 H H 0 -26.286 10.376 78.476 -8MY H8 H H 0 -25.504 11.628 77.895 -8MY H9 H H 0 -36.389 14.458 76.335 -8MY H10 H H 0 -32.624 17.111 76.057 -8MY H11 H H 0 -28.222 18.714 76.068 -8MY H12 H H 0 -27.504 17.806 75.081 -8MY H13 H H 0 -25.311 9.651 76.751 +8MY C10 C1 C CR6 0 -28.917 16.935 76.074 +8MY C13 C2 C CR6 0 -29.206 14.672 76.746 +8MY C15 C3 C CR15 0 -29.508 12.293 77.455 +8MY C17 C4 C CR5 0 -27.393 11.734 77.338 +8MY C22 C5 C CR16 0 -34.740 15.915 76.863 +8MY C02 C6 C CSP 0 -36.800 13.532 78.839 +8MY C03 C7 C CR6 0 -35.659 14.226 78.300 +8MY C04 C8 C CR16 0 -34.375 13.882 78.705 +8MY C05 C9 C CR16 0 -33.284 14.547 78.194 +8MY C06 C10 C CR6 0 -33.442 15.558 77.241 +8MY C08 C11 C CR6 0 -31.003 16.094 76.602 +8MY C12 C12 C CR16 0 -28.353 15.690 76.350 +8MY C16 C13 C CR15 0 -28.640 11.256 77.635 +8MY C18 C14 C CH2 0 -26.096 10.996 77.378 +8MY C23 C15 C CR16 0 -35.831 15.246 77.370 +8MY N01 N1 N NSP 0 -37.703 12.979 79.267 +8MY N07 N2 N NH1 0 -32.352 16.292 76.694 +8MY N09 N3 N N20 0 -30.256 17.128 76.186 +8MY N11 N4 N NH2 0 -28.179 17.989 75.683 +8MY N14 N5 N NH0 0 -28.758 13.358 77.057 +8MY N20 N6 N N20 0 -27.435 13.016 76.982 +8MY N21 N7 N N20 0 -30.520 14.866 76.852 +8MY O19 O1 O OH1 0 -25.918 10.204 76.213 +8MY H1 H1 H H 0 -30.447 12.282 77.580 +8MY H2 H2 H H 0 -34.867 16.597 76.226 +8MY H3 H3 H H 0 -34.245 13.192 79.336 +8MY H4 H4 H H 0 -32.422 14.303 78.477 +8MY H5 H5 H H 0 -27.424 15.552 76.268 +8MY H6 H6 H H 0 -28.857 10.374 77.912 +8MY H7 H7 H H 0 -25.356 11.634 77.450 +8MY H8 H8 H H 0 -26.072 10.416 78.168 +8MY H9 H9 H H 0 -36.698 15.489 77.088 +8MY H10 H10 H H 0 -32.588 17.060 76.335 +8MY H11 H11 H H 0 -28.567 18.756 75.514 +8MY H12 H12 H H 0 -27.309 17.916 75.596 +8MY H13 H13 H H 0 -25.171 9.793 76.267 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8MY C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHH){1|N<2>,2|N<3>} +8MY C13 C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)(N[6a]C[6a]){1|H<1>,1|N<2>,2|C<3>,2|N<3>} +8MY C15 C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<2>} +8MY C17 C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CHHO){1|C<3>,1|H<1>} +8MY C22 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +8MY C02 C(C[6a]C[6a]2)(N) +8MY C03 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +8MY C04 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +8MY C05 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +8MY C06 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,2|H<1>} +8MY C08 C[6a](N[6a]C[6a])2(NC[6a]H){1|C<3>,2|N<3>} +8MY C12 C[6a](C[6a]N[5a]N[6a])(C[6a]N[6a]N)(H){1|N<2>,2|C<3>} +8MY C16 C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|C<3>} +8MY C18 C(C[5a]C[5a]N[5a])(OH)(H)2 +8MY C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +8MY N01 N(CC[6a]) +8MY N07 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +8MY N09 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<3>,1|H<1>} +8MY N11 N(C[6a]C[6a]N[6a])(H)2 +8MY N14 N[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>} +8MY N20 N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|N<2>,2|H<1>} +8MY N21 N[6a](C[6a]C[6a]N[5a])(C[6a]N[6a]N){1|H<1>,1|N<2>,2|C<3>} +8MY O19 O(CC[5a]HH)(H) +8MY H1 H(C[5a]C[5a]N[5a]) +8MY H2 H(C[6a]C[6a]2) +8MY H3 H(C[6a]C[6a]2) +8MY H4 H(C[6a]C[6a]2) +8MY H5 H(C[6a]C[6a]2) +8MY H6 H(C[5a]C[5a]2) +8MY H7 H(CC[5a]HO) +8MY H8 H(CC[5a]HO) +8MY H9 H(C[6a]C[6a]2) +8MY H10 H(NC[6a]2) +8MY H11 H(NC[6a]H) +8MY H12 H(NC[6a]H) +8MY H13 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8MY C10 N11 SINGLE n 1.335 0.0166 1.335 0.0166 -8MY C10 N09 DOUBLE y 1.343 0.0133 1.343 0.0133 -8MY C10 C12 SINGLE y 1.405 0.0117 1.405 0.0117 -8MY C08 N09 SINGLE y 1.343 0.0119 1.343 0.0119 -8MY C13 C12 DOUBLE y 1.386 0.0119 1.386 0.0119 -8MY C18 O19 SINGLE n 1.417 0.0163 1.417 0.0163 -8MY C08 N07 SINGLE n 1.352 0.0129 1.352 0.0129 -8MY C08 N21 DOUBLE y 1.347 0.0124 1.347 0.0124 -8MY C06 N07 SINGLE n 1.413 0.0102 1.413 0.0102 -8MY C13 N21 SINGLE y 1.335 0.0100 1.335 0.0100 -8MY C13 N14 SINGLE n 1.415 0.0108 1.415 0.0108 -8MY C22 C06 DOUBLE y 1.398 0.0100 1.398 0.0100 -8MY C22 C23 SINGLE y 1.377 0.0100 1.377 0.0100 -8MY N14 N20 SINGLE y 1.381 0.0161 1.381 0.0161 -8MY C17 N20 DOUBLE y 1.327 0.0100 1.327 0.0100 -8MY C15 N14 SINGLE y 1.360 0.0150 1.360 0.0150 -8MY C05 C06 SINGLE y 1.398 0.0100 1.398 0.0100 -8MY C03 C23 DOUBLE y 1.392 0.0100 1.392 0.0100 -8MY C17 C18 SINGLE n 1.494 0.0100 1.494 0.0100 -8MY C17 C16 SINGLE y 1.405 0.0100 1.405 0.0100 -8MY C15 C16 DOUBLE y 1.361 0.0100 1.361 0.0100 -8MY C04 C05 DOUBLE y 1.377 0.0100 1.377 0.0100 -8MY C03 C04 SINGLE y 1.392 0.0100 1.392 0.0100 -8MY C02 C03 SINGLE n 1.441 0.0112 1.441 0.0112 -8MY C02 N01 TRIPLE n 1.149 0.0200 1.149 0.0200 -8MY C15 H1 SINGLE n 1.082 0.0130 0.942 0.0172 -8MY C22 H2 SINGLE n 1.082 0.0130 0.941 0.0138 -8MY C04 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -8MY C05 H4 SINGLE n 1.082 0.0130 0.941 0.0138 -8MY C12 H5 SINGLE n 1.082 0.0130 0.943 0.0168 -8MY C16 H6 SINGLE n 1.082 0.0130 0.953 0.0134 -8MY C18 H7 SINGLE n 1.089 0.0100 0.980 0.0156 -8MY C18 H8 SINGLE n 1.089 0.0100 0.980 0.0156 -8MY C23 H9 SINGLE n 1.082 0.0130 0.941 0.0168 -8MY N07 H10 SINGLE n 1.016 0.0100 0.874 0.0200 -8MY N11 H11 SINGLE n 1.016 0.0100 0.877 0.0200 -8MY N11 H12 SINGLE n 1.016 0.0100 0.877 0.0200 -8MY O19 H13 SINGLE n 0.970 0.0120 0.866 0.0200 +8MY C10 N11 SINGLE n 1.338 0.0159 1.338 0.0159 +8MY C10 N09 DOUBLE y 1.357 0.0128 1.357 0.0128 +8MY C10 C12 SINGLE y 1.397 0.0156 1.397 0.0156 +8MY C08 N09 SINGLE y 1.338 0.0100 1.338 0.0100 +8MY C13 C12 DOUBLE y 1.385 0.0126 1.385 0.0126 +8MY C18 O19 SINGLE n 1.420 0.0100 1.420 0.0100 +8MY C08 N07 SINGLE n 1.356 0.0124 1.356 0.0124 +8MY C08 N21 DOUBLE y 1.340 0.0111 1.340 0.0111 +8MY C06 N07 SINGLE n 1.414 0.0100 1.414 0.0100 +8MY C13 N21 SINGLE y 1.332 0.0100 1.332 0.0100 +8MY C13 N14 SINGLE n 1.415 0.0100 1.415 0.0100 +8MY C22 C06 DOUBLE y 1.394 0.0100 1.394 0.0100 +8MY C22 C23 SINGLE y 1.377 0.0100 1.377 0.0100 +8MY N14 N20 SINGLE y 1.369 0.0100 1.369 0.0100 +8MY C17 N20 DOUBLE y 1.330 0.0100 1.330 0.0100 +8MY C15 N14 SINGLE y 1.361 0.0109 1.361 0.0109 +8MY C05 C06 SINGLE y 1.394 0.0100 1.394 0.0100 +8MY C03 C23 DOUBLE y 1.392 0.0100 1.392 0.0100 +8MY C17 C18 SINGLE n 1.494 0.0100 1.494 0.0100 +8MY C17 C16 SINGLE y 1.361 0.0200 1.361 0.0200 +8MY C15 C16 DOUBLE y 1.363 0.0100 1.363 0.0100 +8MY C04 C05 DOUBLE y 1.377 0.0100 1.377 0.0100 +8MY C03 C04 SINGLE y 1.392 0.0100 1.392 0.0100 +8MY C02 C03 SINGLE n 1.440 0.0107 1.440 0.0107 +8MY C02 N01 TRIPLE n 1.143 0.0104 1.143 0.0104 +8MY C15 H1 SINGLE n 1.085 0.0150 0.947 0.0200 +8MY C22 H2 SINGLE n 1.085 0.0150 0.942 0.0140 +8MY C04 H3 SINGLE n 1.085 0.0150 0.944 0.0152 +8MY C05 H4 SINGLE n 1.085 0.0150 0.942 0.0140 +8MY C12 H5 SINGLE n 1.085 0.0150 0.943 0.0186 +8MY C16 H6 SINGLE n 1.085 0.0150 0.950 0.0100 +8MY C18 H7 SINGLE n 1.092 0.0100 0.980 0.0189 +8MY C18 H8 SINGLE n 1.092 0.0100 0.980 0.0189 +8MY C23 H9 SINGLE n 1.085 0.0150 0.944 0.0152 +8MY N07 H10 SINGLE n 1.013 0.0120 0.876 0.0200 +8MY N11 H11 SINGLE n 1.013 0.0120 0.875 0.0200 +8MY N11 H12 SINGLE n 1.013 0.0120 0.875 0.0200 +8MY O19 H13 SINGLE n 0.972 0.0180 0.854 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -112,65 +154,66 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8MY N11 C10 N09 116.606 1.50 -8MY N11 C10 C12 122.306 1.50 -8MY N09 C10 C12 121.088 1.50 -8MY C12 C13 N21 122.432 1.50 -8MY C12 C13 N14 121.685 1.50 -8MY N21 C13 N14 115.884 1.50 -8MY N14 C15 C16 107.083 1.50 -8MY N14 C15 H1 124.929 3.00 -8MY C16 C15 H1 127.988 2.83 -8MY N20 C17 C18 121.187 1.50 -8MY N20 C17 C16 110.691 1.50 -8MY C18 C17 C16 128.121 2.09 -8MY C06 C22 C23 120.239 1.50 -8MY C06 C22 H2 119.721 1.50 -8MY C23 C22 H2 120.040 1.50 -8MY C03 C02 N01 177.968 1.50 -8MY C23 C03 C04 120.106 1.50 -8MY C23 C03 C02 119.947 1.50 -8MY C04 C03 C02 119.947 1.50 -8MY C05 C04 C03 120.262 1.50 -8MY C05 C04 H3 119.488 1.50 -8MY C03 C04 H3 120.250 1.50 -8MY C06 C05 C04 120.239 1.50 -8MY C06 C05 H4 119.721 1.50 -8MY C04 C05 H4 120.040 1.50 -8MY N07 C06 C22 120.554 3.00 -8MY N07 C06 C05 120.554 3.00 -8MY C22 C06 C05 118.893 1.50 -8MY N09 C08 N07 118.310 2.95 -8MY N09 C08 N21 123.380 1.50 -8MY N07 C08 N21 118.310 2.95 -8MY C10 C12 C13 119.117 1.50 -8MY C10 C12 H5 120.346 1.50 -8MY C13 C12 H5 120.537 1.50 -8MY C17 C16 C15 106.030 1.50 -8MY C17 C16 H6 126.738 1.50 -8MY C15 C16 H6 127.233 1.50 -8MY O19 C18 C17 111.519 1.50 -8MY O19 C18 H7 109.192 1.50 -8MY O19 C18 H8 109.192 1.50 -8MY C17 C18 H7 109.578 1.50 -8MY C17 C18 H8 109.578 1.50 -8MY H7 C18 H8 108.101 1.50 -8MY C22 C23 C03 120.262 1.50 -8MY C22 C23 H9 119.488 1.50 -8MY C03 C23 H9 120.250 1.50 -8MY C08 N07 C06 129.384 1.99 -8MY C08 N07 H10 114.882 1.54 -8MY C06 N07 H10 115.734 1.50 -8MY C10 N09 C08 116.563 1.50 -8MY C10 N11 H11 119.818 1.59 -8MY C10 N11 H12 119.818 1.59 -8MY H11 N11 H12 120.363 1.85 -8MY C13 N14 N20 120.472 1.71 -8MY C13 N14 C15 128.612 1.50 -8MY N20 N14 C15 110.915 1.50 -8MY N14 N20 C17 105.281 1.50 -8MY C08 N21 C13 117.420 1.50 -8MY C18 O19 H13 108.825 3.00 +8MY N11 C10 N09 116.626 1.50 +8MY N11 C10 C12 121.918 1.50 +8MY N09 C10 C12 121.457 1.50 +8MY C12 C13 N21 122.874 1.50 +8MY C12 C13 N14 121.447 1.50 +8MY N21 C13 N14 115.679 1.50 +8MY N14 C15 C16 106.378 1.50 +8MY N14 C15 H1 125.530 3.00 +8MY C16 C15 H1 128.092 3.00 +8MY N20 C17 C18 120.820 3.00 +8MY N20 C17 C16 110.242 1.95 +8MY C18 C17 C16 128.938 3.00 +8MY C06 C22 C23 120.239 1.50 +8MY C06 C22 H2 119.739 1.50 +8MY C23 C22 H2 120.023 1.50 +8MY C03 C02 N01 180.000 3.00 +8MY C23 C03 C04 119.954 1.50 +8MY C23 C03 C02 120.023 1.50 +8MY C04 C03 C02 120.023 1.50 +8MY C05 C04 C03 120.397 1.50 +8MY C05 C04 H3 119.441 1.50 +8MY C03 C04 H3 120.162 1.50 +8MY C06 C05 C04 120.239 1.50 +8MY C06 C05 H4 119.739 1.50 +8MY C04 C05 H4 120.023 1.50 +8MY N07 C06 C22 120.613 3.00 +8MY N07 C06 C05 120.613 3.00 +8MY C22 C06 C05 118.774 1.50 +8MY N09 C08 N07 118.083 3.00 +8MY N09 C08 N21 123.834 2.05 +8MY N07 C08 N21 118.083 3.00 +8MY C10 C12 C13 118.691 1.50 +8MY C10 C12 H5 120.535 1.50 +8MY C13 C12 H5 120.774 1.50 +8MY C17 C16 C15 105.891 1.50 +8MY C17 C16 H6 126.927 1.50 +8MY C15 C16 H6 127.181 1.50 +8MY O19 C18 C17 111.392 1.55 +8MY O19 C18 H7 109.295 1.50 +8MY O19 C18 H8 109.295 1.50 +8MY C17 C18 H7 109.676 1.50 +8MY C17 C18 H8 109.676 1.50 +8MY H7 C18 H8 107.976 1.50 +8MY C22 C23 C03 120.397 1.50 +8MY C22 C23 H9 119.441 1.50 +8MY C03 C23 H9 120.162 1.50 +8MY C08 N07 C06 129.169 3.00 +8MY C08 N07 H10 114.799 3.00 +8MY C06 N07 H10 116.032 3.00 +8MY C10 N09 C08 116.982 1.50 +8MY C10 N11 H11 119.693 3.00 +8MY C10 N11 H12 119.693 3.00 +8MY H11 N11 H12 120.613 3.00 +8MY C13 N14 N20 120.161 1.50 +8MY C13 N14 C15 127.521 1.50 +8MY N20 N14 C15 112.319 1.50 +8MY N14 N20 C17 105.170 1.50 +8MY C08 N21 C13 116.162 1.50 +8MY C18 O19 H13 109.013 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -181,93 +224,118 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8MY const_47 N11 C10 C12 C13 180.000 10.0 2 -8MY const_22 N11 C10 N09 C08 180.000 10.0 2 -8MY sp2_sp2_3 N09 C10 N11 H11 0.000 5.0 2 -8MY sp2_sp2_5 N09 C08 N07 C06 180.000 5.0 2 -8MY const_24 N07 C08 N09 C10 180.000 10.0 2 -8MY const_26 N07 C08 N21 C13 180.000 10.0 2 -8MY sp3_sp3_1 C17 C18 O19 H13 180.000 10.0 3 -8MY const_38 C13 N14 N20 C17 180.000 10.0 2 -8MY const_29 C10 C12 C13 N21 0.000 10.0 2 -8MY sp2_sp2_14 C12 C13 N14 N20 0.000 5.0 2 -8MY const_27 C12 C13 N21 C08 0.000 10.0 2 -8MY const_53 N14 C15 C16 C17 0.000 10.0 2 -8MY const_34 C16 C15 N14 C13 180.000 10.0 2 -8MY const_42 C15 C16 C17 C18 180.000 10.0 2 -8MY sp2_sp3_2 N20 C17 C18 O19 -90.000 10.0 6 -8MY const_40 C18 C17 N20 N14 180.000 10.0 2 -8MY const_49 C06 C22 C23 C03 0.000 10.0 2 -8MY const_sp2_sp2_3 N07 C06 C22 C23 180.000 5.0 2 -8MY other_tor_1 N01 C02 C03 C23 90.000 10.0 1 -8MY const_19 C02 C03 C23 C22 180.000 10.0 2 -8MY const_15 C02 C03 C04 C05 180.000 10.0 2 -8MY const_sp2_sp2_9 C03 C04 C05 C06 0.000 5.0 2 -8MY const_sp2_sp2_6 C04 C05 C06 N07 180.000 5.0 2 -8MY sp2_sp2_9 C22 C06 N07 C08 180.000 5.0 2 +8MY const_0 N11 C10 C12 C13 180.000 0.0 1 +8MY const_1 N11 C10 N09 C08 180.000 0.0 1 +8MY sp2_sp2_1 N09 C10 N11 H11 0.000 5.0 2 +8MY sp2_sp2_2 N09 C08 N07 C06 180.000 5.0 2 +8MY const_2 N07 C08 N09 C10 180.000 0.0 1 +8MY const_3 N07 C08 N21 C13 180.000 0.0 1 +8MY sp3_sp3_1 C17 C18 O19 H13 180.000 10.0 3 +8MY const_4 C13 N14 N20 C17 180.000 0.0 1 +8MY const_5 C10 C12 C13 N21 0.000 0.0 1 +8MY sp2_sp2_3 C12 C13 N14 N20 0.000 5.0 2 +8MY const_6 C12 C13 N21 C08 0.000 0.0 1 +8MY const_7 N14 C15 C16 C17 0.000 0.0 1 +8MY const_8 C16 C15 N14 C13 180.000 0.0 1 +8MY const_9 C15 C16 C17 C18 180.000 0.0 1 +8MY sp2_sp3_1 N20 C17 C18 O19 -90.000 20.0 6 +8MY const_10 C18 C17 N20 N14 180.000 0.0 1 +8MY const_11 C06 C22 C23 C03 0.000 0.0 1 +8MY const_12 N07 C06 C22 C23 180.000 0.0 1 +8MY const_13 C02 C03 C23 C22 180.000 0.0 1 +8MY const_14 C02 C03 C04 C05 180.000 0.0 1 +8MY const_15 C03 C04 C05 C06 0.000 0.0 1 +8MY const_16 C04 C05 C06 N07 180.000 0.0 1 +8MY sp2_sp2_4 C22 C06 N07 C08 180.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8MY plan-1 C08 0.020 -8MY plan-1 C10 0.020 -8MY plan-1 C12 0.020 -8MY plan-1 C13 0.020 -8MY plan-1 H5 0.020 -8MY plan-1 N07 0.020 -8MY plan-1 N09 0.020 -8MY plan-1 N11 0.020 -8MY plan-1 N14 0.020 -8MY plan-1 N21 0.020 -8MY plan-2 C13 0.020 -8MY plan-2 C15 0.020 -8MY plan-2 C16 0.020 -8MY plan-2 C17 0.020 -8MY plan-2 C18 0.020 -8MY plan-2 H1 0.020 -8MY plan-2 H6 0.020 -8MY plan-2 N14 0.020 -8MY plan-2 N20 0.020 -8MY plan-3 C02 0.020 -8MY plan-3 C03 0.020 -8MY plan-3 C04 0.020 -8MY plan-3 C05 0.020 -8MY plan-3 C06 0.020 -8MY plan-3 C22 0.020 -8MY plan-3 C23 0.020 -8MY plan-3 H2 0.020 -8MY plan-3 H3 0.020 -8MY plan-3 H4 0.020 -8MY plan-3 H9 0.020 -8MY plan-3 N07 0.020 -8MY plan-4 C06 0.020 -8MY plan-4 C08 0.020 -8MY plan-4 H10 0.020 -8MY plan-4 N07 0.020 -8MY plan-5 C10 0.020 -8MY plan-5 H11 0.020 -8MY plan-5 H12 0.020 -8MY plan-5 N11 0.020 +8MY plan-1 C08 0.020 +8MY plan-1 C10 0.020 +8MY plan-1 C12 0.020 +8MY plan-1 C13 0.020 +8MY plan-1 H5 0.020 +8MY plan-1 N07 0.020 +8MY plan-1 N09 0.020 +8MY plan-1 N11 0.020 +8MY plan-1 N14 0.020 +8MY plan-1 N21 0.020 +8MY plan-2 C13 0.020 +8MY plan-2 C15 0.020 +8MY plan-2 C16 0.020 +8MY plan-2 C17 0.020 +8MY plan-2 C18 0.020 +8MY plan-2 H1 0.020 +8MY plan-2 H6 0.020 +8MY plan-2 N14 0.020 +8MY plan-2 N20 0.020 +8MY plan-3 C02 0.020 +8MY plan-3 C03 0.020 +8MY plan-3 C04 0.020 +8MY plan-3 C05 0.020 +8MY plan-3 C06 0.020 +8MY plan-3 C22 0.020 +8MY plan-3 C23 0.020 +8MY plan-3 H2 0.020 +8MY plan-3 H3 0.020 +8MY plan-3 H4 0.020 +8MY plan-3 H9 0.020 +8MY plan-3 N07 0.020 +8MY plan-4 C06 0.020 +8MY plan-4 C08 0.020 +8MY plan-4 H10 0.020 +8MY plan-4 N07 0.020 +8MY plan-5 C10 0.020 +8MY plan-5 H11 0.020 +8MY plan-5 H12 0.020 +8MY plan-5 N11 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8MY ring-1 C10 YES +8MY ring-1 C13 YES +8MY ring-1 C08 YES +8MY ring-1 C12 YES +8MY ring-1 N09 YES +8MY ring-1 N21 YES +8MY ring-2 C15 YES +8MY ring-2 C17 YES +8MY ring-2 C16 YES +8MY ring-2 N14 YES +8MY ring-2 N20 YES +8MY ring-3 C22 YES +8MY ring-3 C03 YES +8MY ring-3 C04 YES +8MY ring-3 C05 YES +8MY ring-3 C06 YES +8MY ring-3 C23 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8MY SMILES ACDLabs 12.01 c3(nc(Nc1ccc(C#N)cc1)nc(n2ccc(CO)n2)c3)N -8MY InChI InChI 1.03 InChI=1S/C15H13N7O/c16-8-10-1-3-11(4-2-10)18-15-19-13(17)7-14(20-15)22-6-5-12(9-23)21-22/h1-7,23H,9H2,(H3,17,18,19,20) -8MY InChIKey InChI 1.03 NMBKNACBCUDEER-UHFFFAOYSA-N -8MY SMILES_CANONICAL CACTVS 3.385 Nc1cc(nc(Nc2ccc(cc2)C#N)n1)n3ccc(CO)n3 -8MY SMILES CACTVS 3.385 Nc1cc(nc(Nc2ccc(cc2)C#N)n1)n3ccc(CO)n3 -8MY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc(ccc1C#N)Nc2nc(cc(n2)n3ccc(n3)CO)N -8MY SMILES "OpenEye OEToolkits" 2.0.6 c1cc(ccc1C#N)Nc2nc(cc(n2)n3ccc(n3)CO)N +8MY SMILES ACDLabs 12.01 "c3(nc(Nc1ccc(C#N)cc1)nc(n2ccc(CO)n2)c3)N" +8MY InChI InChI 1.03 "InChI=1S/C15H13N7O/c16-8-10-1-3-11(4-2-10)18-15-19-13(17)7-14(20-15)22-6-5-12(9-23)21-22/h1-7,23H,9H2,(H3,17,18,19,20)" +8MY InChIKey InChI 1.03 NMBKNACBCUDEER-UHFFFAOYSA-N +8MY SMILES_CANONICAL CACTVS 3.385 "Nc1cc(nc(Nc2ccc(cc2)C#N)n1)n3ccc(CO)n3" +8MY SMILES CACTVS 3.385 "Nc1cc(nc(Nc2ccc(cc2)C#N)n1)n3ccc(CO)n3" +8MY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C#N)Nc2nc(cc(n2)n3ccc(n3)CO)N" +8MY SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C#N)Nc2nc(cc(n2)n3ccc(n3)CO)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8MY acedrg 243 "dictionary generator" -8MY acedrg_database 11 "data source" -8MY rdkit 2017.03.2 "Chemoinformatics tool" -8MY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8MY acedrg 326 "dictionary generator" +8MY acedrg_database 12 "data source" +8MY rdkit 2023.03.3 "Chemoinformatics tool" +8MY servalcat 0.4.120 'optimization tool' diff --git a/8/8NH.cif b/8/8NH.cif index f1899a6be..793c2a3ed 100644 --- a/8/8NH.cif +++ b/8/8NH.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,97 +7,137 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8NH 8NH 2-CHLORO-4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-3-METHYLBENZONITRILE NON-POLYMER 33 21 . -# +8NH 8NH "2-CHLORO-4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-3-METHYLBENZONITRILE" NON-POLYMER 33 21 . + data_comp_8NH -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8NH CL1 CL CL 0 23.685 5.496 5.044 -8NH C2 C CR6 0 25.281 4.910 4.679 -8NH C3 C CR6 0 25.549 3.538 4.703 -8NH C4 C CR6 0 26.849 3.101 4.405 -8NH C5 C CR16 0 27.851 4.011 4.087 -8NH C7 C CR16 0 27.580 5.368 4.065 -8NH C9 C CR6 0 26.297 5.830 4.359 -8NH C10 C CSP 0 26.034 7.252 4.331 -8NH N11 N NSP 0 25.817 8.378 4.269 -8NH N12 N NT 0 27.234 1.713 4.398 -8NH C13 C CR5 0 27.202 0.923 3.252 -8NH N14 N NT 0 27.639 -0.331 3.597 -8NH C15 C CH1 0 28.460 -0.253 4.798 -8NH C17 C CH1 0 29.850 -0.616 4.229 -8NH C19 C CH2 0 29.537 -1.727 3.222 -8NH C22 C CH2 0 28.130 -1.375 2.699 -8NH O25 O OH1 0 30.519 0.499 3.656 -8NH C27 C CR5 0 28.191 1.165 5.263 -8NH O28 O O 0 28.693 1.736 6.200 -8NH O29 O O 0 26.942 1.309 2.122 -8NH C30 C CH3 0 24.447 2.560 5.048 -8NH H5 H H 0 28.716 3.701 3.889 -8NH H7 H H 0 28.266 5.979 3.851 -8NH H15 H H 0 28.157 -0.920 5.468 -8NH H17 H H 0 30.435 -0.954 4.950 -8NH H191 H H 0 29.540 -2.611 3.653 -8NH H192 H H 0 30.191 -1.739 2.489 -8NH H221 H H 0 28.176 -1.048 1.776 -8NH H222 H H 0 27.544 -2.160 2.727 -8NH HO25 H H 0 30.107 0.742 2.954 -8NH H301 H H 0 24.782 1.651 5.026 -8NH H302 H H 0 23.724 2.648 4.406 -8NH H303 H H 0 24.110 2.753 5.937 +8NH CL1 CL1 CL CL 0 4.334 1.966 1.729 +8NH C2 C2 C CR6 0 3.541 0.803 0.710 +8NH C3 C3 C CR6 0 2.151 0.798 0.595 +8NH C4 C4 C CR6 0 1.533 -0.203 -0.178 +8NH C5 C5 C CR16 0 2.333 -1.064 -0.933 +8NH C7 C7 C CR16 0 3.705 -1.027 -0.833 +8NH C9 C9 C CR6 0 4.324 -0.094 -0.014 +8NH C10 C10 C CSP 0 5.766 -0.058 0.085 +8NH N11 N11 N NSP 0 6.905 -0.029 0.163 +8NH N12 N12 N NH0 0 0.107 -0.288 -0.406 +8NH C13 C13 C CR5 0 -0.663 -1.484 -0.301 +8NH N14 N14 N NH0 0 -1.948 -1.124 -0.540 +8NH C15 C15 C CH1 0 -2.078 0.188 -1.163 +8NH C17 C17 C CH1 0 -3.247 0.683 -0.274 +8NH C19 C19 C CH2 0 -4.208 -0.509 -0.217 +8NH C22 C22 C CH2 0 -3.266 -1.725 -0.319 +8NH O25 O25 O OH1 0 -2.780 1.156 0.984 +8NH C27 C27 C CR5 0 -0.676 0.736 -0.987 +8NH O28 O28 O O 0 -0.273 1.816 -1.337 +8NH O29 O29 O O 0 -0.265 -2.586 0.036 +8NH C30 C30 C CH3 0 1.372 1.773 1.449 +8NH H5 H5 H H 0 1.926 -1.703 -1.492 +8NH H7 H7 H H 0 4.223 -1.638 -1.327 +8NH H15 H15 H H 0 -2.344 0.117 -2.116 +8NH H17 H17 H H 0 -3.716 1.449 -0.688 +8NH H191 H191 H H 0 -4.843 -0.493 -0.966 +8NH H192 H192 H H 0 -4.709 -0.524 0.628 +8NH H221 H221 H H 0 -3.278 -2.252 0.510 +8NH H222 H222 H H 0 -3.519 -2.306 -1.070 +8NH HO25 HO25 H H 0 -3.419 1.512 1.398 +8NH H301 H301 H H 0 0.424 1.579 1.403 +8NH H302 H302 H H 0 1.531 2.679 1.135 +8NH H303 H303 H H 0 1.657 1.697 2.375 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8NH CL1 Cl(C[6a]C[6a]2) +8NH C2 C[6a](C[6a]C[6a]C)2(Cl){1|C<3>,1|H<1>,1|N<3>} +8NH C3 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]Cl)(CH3){1|C<2>,1|H<1>,3|C<3>} +8NH C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(N[5]C[5]2){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|N<3>,2|O<1>} +8NH C5 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(H){1|C<2>,1|C<4>,3|C<3>} +8NH C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|N<3>} +8NH C9 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CN){1|C<3>,1|C<4>,1|H<1>} +8NH C10 C(C[6a]C[6a]2)(N) +8NH N11 N(CC[6a]) +8NH N12 N[5](C[5]C[5,5]O)(C[5]N[5,5]O)(C[6a]C[6a]2){2|C<3>,2|H<1>,3|C<4>} +8NH C13 C[5](N[5,5]C[5,5]C[5])(N[5]C[6a]C[5])(O){1|O<1>,2|C<3>,2|C<4>,3|H<1>} +8NH N14 N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]N[5]O){1|C<3>,1|O<1>,1|O<2>,3|H<1>} +8NH C15 C[5,5](N[5,5]C[5]2)(C[5]C[5]HO)(C[5]N[5]O)(H){1|C<3>,1|O<1>,4|H<1>} +8NH C17 C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(OH)(H){1|C<3>,1|N<3>,1|O<1>,2|H<1>} +8NH C19 C[5](C[5]C[5,5]HO)(C[5]N[5,5]HH)(H)2{1|H<1>,2|C<3>} +8NH C22 C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(H)2{1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|H<1>} +8NH O25 O(C[5]C[5,5]C[5]H)(H) +8NH C27 C[5](C[5,5]N[5,5]C[5]H)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>} +8NH O28 O(C[5]C[5,5]N[5]) +8NH O29 O(C[5]N[5,5]N[5]) +8NH C30 C(C[6a]C[6a]2)(H)3 +8NH H5 H(C[6a]C[6a]2) +8NH H7 H(C[6a]C[6a]2) +8NH H15 H(C[5,5]N[5,5]C[5]2) +8NH H17 H(C[5]C[5,5]C[5]O) +8NH H191 H(C[5]C[5]2H) +8NH H192 H(C[5]C[5]2H) +8NH H221 H(C[5]N[5,5]C[5]H) +8NH H222 H(C[5]N[5,5]C[5]H) +8NH HO25 H(OC[5]) +8NH H301 H(CC[6a]HH) +8NH H302 H(CC[6a]HH) +8NH H303 H(CC[6a]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8NH CL1 C2 SINGLE n 1.738 0.0100 1.738 0.0100 -8NH C2 C9 DOUBLE y 1.397 0.0142 1.397 0.0142 -8NH C2 C3 SINGLE y 1.391 0.0101 1.391 0.0101 -8NH C3 C4 DOUBLE y 1.395 0.0100 1.395 0.0100 -8NH C3 C30 SINGLE n 1.507 0.0128 1.507 0.0128 -8NH C4 C5 SINGLE y 1.385 0.0115 1.385 0.0115 -8NH C4 N12 SINGLE n 1.438 0.0100 1.438 0.0100 -8NH C5 C7 DOUBLE y 1.382 0.0100 1.382 0.0100 -8NH C7 C9 SINGLE y 1.392 0.0100 1.392 0.0100 -8NH C9 C10 SINGLE n 1.446 0.0100 1.446 0.0100 -8NH C10 N11 TRIPLE n 1.149 0.0200 1.149 0.0200 -8NH N12 C13 SINGLE n 1.390 0.0100 1.390 0.0100 -8NH N12 C27 SINGLE n 1.394 0.0146 1.394 0.0146 -8NH C13 O29 DOUBLE n 1.222 0.0118 1.222 0.0118 -8NH C13 N14 SINGLE n 1.376 0.0200 1.376 0.0200 -8NH N14 C22 SINGLE n 1.461 0.0100 1.461 0.0100 -8NH N14 C15 SINGLE n 1.472 0.0164 1.472 0.0164 -8NH C15 C17 SINGLE n 1.547 0.0100 1.547 0.0100 -8NH C15 C27 SINGLE n 1.515 0.0129 1.515 0.0129 -8NH C17 C19 SINGLE n 1.528 0.0125 1.528 0.0125 -8NH C17 O25 SINGLE n 1.419 0.0112 1.419 0.0112 -8NH C19 C22 SINGLE n 1.523 0.0195 1.523 0.0195 -8NH C27 O28 DOUBLE n 1.206 0.0100 1.206 0.0100 -8NH C5 H5 SINGLE n 1.082 0.0130 0.940 0.0144 -8NH C7 H7 SINGLE n 1.082 0.0130 0.943 0.0118 -8NH C15 H15 SINGLE n 1.089 0.0100 0.992 0.0154 -8NH C17 H17 SINGLE n 1.089 0.0100 0.988 0.0200 -8NH C19 H191 SINGLE n 1.089 0.0100 0.983 0.0200 -8NH C19 H192 SINGLE n 1.089 0.0100 0.983 0.0200 -8NH C22 H221 SINGLE n 1.089 0.0100 0.980 0.0121 -8NH C22 H222 SINGLE n 1.089 0.0100 0.980 0.0121 -8NH O25 HO25 SINGLE n 0.970 0.0120 0.849 0.0200 -8NH C30 H301 SINGLE n 1.089 0.0100 0.971 0.0135 -8NH C30 H302 SINGLE n 1.089 0.0100 0.971 0.0135 -8NH C30 H303 SINGLE n 1.089 0.0100 0.971 0.0135 +8NH CL1 C2 SINGLE n 1.737 0.0131 1.737 0.0131 +8NH C2 C9 DOUBLE y 1.395 0.0111 1.395 0.0111 +8NH C2 C3 SINGLE y 1.392 0.0109 1.392 0.0109 +8NH C3 C4 DOUBLE y 1.390 0.0130 1.390 0.0130 +8NH C3 C30 SINGLE n 1.506 0.0109 1.506 0.0109 +8NH C4 C5 SINGLE y 1.388 0.0148 1.388 0.0148 +8NH C4 N12 SINGLE n 1.438 0.0100 1.438 0.0100 +8NH C5 C7 DOUBLE y 1.377 0.0100 1.377 0.0100 +8NH C7 C9 SINGLE y 1.391 0.0111 1.391 0.0111 +8NH C9 C10 SINGLE n 1.445 0.0100 1.445 0.0100 +8NH C10 N11 TRIPLE n 1.143 0.0104 1.143 0.0104 +8NH N12 C13 SINGLE n 1.407 0.0196 1.407 0.0196 +8NH N12 C27 SINGLE n 1.387 0.0200 1.387 0.0200 +8NH C13 O29 DOUBLE n 1.217 0.0148 1.217 0.0148 +8NH C13 N14 SINGLE n 1.361 0.0200 1.361 0.0200 +8NH N14 C22 SINGLE n 1.468 0.0109 1.468 0.0109 +8NH N14 C15 SINGLE n 1.470 0.0145 1.470 0.0145 +8NH C15 C17 SINGLE n 1.547 0.0123 1.547 0.0123 +8NH C15 C27 SINGLE n 1.512 0.0130 1.512 0.0130 +8NH C17 C19 SINGLE n 1.525 0.0109 1.525 0.0109 +8NH C17 O25 SINGLE n 1.420 0.0118 1.420 0.0118 +8NH C19 C22 SINGLE n 1.529 0.0171 1.529 0.0171 +8NH C27 O28 DOUBLE n 1.204 0.0100 1.204 0.0100 +8NH C5 H5 SINGLE n 1.085 0.0150 0.942 0.0164 +8NH C7 H7 SINGLE n 1.085 0.0150 0.942 0.0168 +8NH C15 H15 SINGLE n 1.092 0.0100 0.990 0.0167 +8NH C17 H17 SINGLE n 1.092 0.0100 0.989 0.0200 +8NH C19 H191 SINGLE n 1.092 0.0100 0.982 0.0183 +8NH C19 H192 SINGLE n 1.092 0.0100 0.982 0.0183 +8NH C22 H221 SINGLE n 1.092 0.0100 0.982 0.0108 +8NH C22 H222 SINGLE n 1.092 0.0100 0.982 0.0108 +8NH O25 HO25 SINGLE n 0.972 0.0180 0.839 0.0200 +8NH C30 H301 SINGLE n 1.092 0.0100 0.972 0.0144 +8NH C30 H302 SINGLE n 1.092 0.0100 0.972 0.0144 +8NH C30 H303 SINGLE n 1.092 0.0100 0.972 0.0144 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -106,68 +145,69 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8NH CL1 C2 C9 119.577 1.50 -8NH CL1 C2 C3 120.061 1.50 -8NH C9 C2 C3 120.362 1.50 -8NH C2 C3 C4 118.831 1.50 -8NH C2 C3 C30 120.642 1.70 -8NH C4 C3 C30 120.527 1.50 -8NH C3 C4 C5 120.844 1.50 -8NH C3 C4 N12 121.241 2.12 -8NH C5 C4 N12 117.915 2.47 -8NH C4 C5 C7 120.066 1.50 -8NH C4 C5 H5 119.763 1.50 -8NH C7 C5 H5 120.172 1.50 -8NH C5 C7 C9 120.106 1.50 -8NH C5 C7 H7 119.727 1.50 -8NH C9 C7 H7 120.167 1.50 -8NH C2 C9 C7 119.791 1.50 -8NH C2 C9 C10 120.660 1.50 -8NH C7 C9 C10 119.549 1.50 -8NH C9 C10 N11 177.968 1.50 -8NH C4 N12 C13 122.846 2.80 -8NH C4 N12 C27 123.569 1.50 -8NH C13 N12 C27 109.935 2.71 -8NH N12 C13 O29 125.426 1.50 -8NH N12 C13 N14 108.927 1.69 -8NH O29 C13 N14 125.647 1.56 -8NH C13 N14 C22 124.013 3.00 -8NH C13 N14 C15 112.458 2.29 -8NH C22 N14 C15 108.987 2.83 -8NH N14 C15 C17 104.544 2.17 -8NH N14 C15 C27 103.552 1.76 -8NH N14 C15 H15 109.960 1.51 -8NH C17 C15 C27 112.776 3.00 -8NH C17 C15 H15 110.691 1.64 -8NH C27 C15 H15 109.985 2.36 -8NH C15 C17 C19 103.933 1.82 -8NH C15 C17 O25 110.714 3.00 -8NH C15 C17 H17 110.225 1.62 -8NH C19 C17 O25 113.354 3.00 -8NH C19 C17 H17 110.861 2.06 -8NH O25 C17 H17 106.673 1.65 -8NH C17 C19 C22 101.994 1.50 -8NH C17 C19 H191 111.708 1.50 -8NH C17 C19 H192 111.708 1.50 -8NH C22 C19 H191 111.353 1.50 -8NH C22 C19 H192 111.353 1.50 -8NH H191 C19 H192 110.198 3.00 -8NH N14 C22 C19 103.357 1.50 -8NH N14 C22 H221 110.942 1.50 -8NH N14 C22 H222 110.942 1.50 -8NH C19 C22 H221 111.153 2.33 -8NH C19 C22 H222 111.153 2.33 -8NH H221 C22 H222 109.037 1.50 -8NH C17 O25 HO25 108.895 1.50 -8NH N12 C27 C15 107.915 1.50 -8NH N12 C27 O28 124.822 1.50 -8NH C15 C27 O28 127.263 1.50 -8NH C3 C30 H301 109.580 1.50 -8NH C3 C30 H302 109.580 1.50 -8NH C3 C30 H303 109.580 1.50 -8NH H301 C30 H302 109.348 1.50 -8NH H301 C30 H303 109.348 1.50 -8NH H302 C30 H303 109.348 1.50 +8NH CL1 C2 C9 119.422 1.50 +8NH CL1 C2 C3 120.013 1.50 +8NH C9 C2 C3 120.565 1.50 +8NH C2 C3 C4 119.037 1.50 +8NH C2 C3 C30 120.576 1.94 +8NH C4 C3 C30 120.387 1.50 +8NH C3 C4 C5 120.944 1.50 +8NH C3 C4 N12 119.539 3.00 +8NH C5 C4 N12 119.517 1.50 +8NH C4 C5 C7 119.928 1.50 +8NH C4 C5 H5 119.825 1.50 +8NH C7 C5 H5 120.247 1.50 +8NH C5 C7 C9 120.257 1.50 +8NH C5 C7 H7 119.587 1.50 +8NH C9 C7 H7 120.156 1.50 +8NH C2 C9 C7 119.269 1.50 +8NH C2 C9 C10 120.598 1.50 +8NH C7 C9 C10 120.133 1.50 +8NH C9 C10 N11 180.000 3.00 +8NH C4 N12 C13 124.305 3.00 +8NH C4 N12 C27 123.747 1.50 +8NH C13 N12 C27 111.949 1.50 +8NH N12 C13 O29 125.648 1.50 +8NH N12 C13 N14 108.945 3.00 +8NH O29 C13 N14 125.408 2.01 +8NH C13 N14 C22 130.501 3.00 +8NH C13 N14 C15 114.924 1.50 +8NH C22 N14 C15 114.574 3.00 +8NH N14 C15 C17 102.733 3.00 +8NH N14 C15 C27 102.882 1.66 +8NH N14 C15 H15 110.739 1.50 +8NH C17 C15 C27 112.617 3.00 +8NH C17 C15 H15 107.153 3.00 +8NH C27 C15 H15 109.747 3.00 +8NH C15 C17 C19 103.864 3.00 +8NH C15 C17 O25 110.823 3.00 +8NH C15 C17 H17 112.719 3.00 +8NH C19 C17 O25 115.628 1.50 +8NH C19 C17 H17 109.044 1.50 +8NH O25 C17 H17 105.939 1.50 +8NH C17 C19 C22 101.031 1.50 +8NH C17 C19 H191 111.708 1.50 +8NH C17 C19 H192 111.708 1.50 +8NH C22 C19 H191 111.214 1.50 +8NH C22 C19 H192 111.214 1.50 +8NH H191 C19 H192 109.444 1.50 +8NH N14 C22 C19 103.430 1.50 +8NH N14 C22 H221 110.979 1.50 +8NH N14 C22 H222 110.979 1.50 +8NH C19 C22 H221 110.976 3.00 +8NH C19 C22 H222 110.976 3.00 +8NH H221 C22 H222 108.941 1.50 +8NH C17 O25 HO25 108.750 1.50 +8NH N12 C27 C15 107.900 1.50 +8NH N12 C27 O28 124.867 1.50 +8NH C15 C27 O28 127.233 1.53 +8NH C3 C30 H301 109.491 1.50 +8NH C3 C30 H302 109.491 1.50 +8NH C3 C30 H303 109.491 1.50 +8NH H301 C30 H302 109.334 1.91 +8NH H301 C30 H303 109.334 1.91 +8NH H302 C30 H303 109.334 1.91 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -178,25 +218,25 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8NH sp2_sp2_8 O29 C13 N14 C22 0.000 5.0 2 -8NH sp2_sp3_2 C13 N14 C15 C17 120.000 10.0 6 -8NH sp2_sp3_16 C13 N14 C22 C19 180.000 10.0 6 -8NH sp3_sp3_20 N14 C15 C17 O25 60.000 10.0 3 -8NH sp2_sp3_10 O28 C27 C15 N14 180.000 10.0 6 -8NH sp3_sp3_13 O25 C17 C19 C22 -60.000 10.0 3 -8NH sp3_sp3_28 C15 C17 O25 HO25 180.000 10.0 3 -8NH sp3_sp3_1 C17 C19 C22 N14 -60.000 10.0 3 -8NH const_24 CL1 C2 C3 C30 0.000 10.0 2 -8NH const_sp2_sp2_4 CL1 C2 C9 C10 0.000 5.0 2 -8NH sp2_sp3_19 C2 C3 C30 H301 150.000 10.0 6 -8NH const_19 C30 C3 C4 C5 180.000 10.0 2 -8NH const_13 C3 C4 C5 C7 0.000 10.0 2 -8NH sp2_sp2_9 C3 C4 N12 C13 180.000 5.0 2 -8NH const_sp2_sp2_9 C4 C5 C7 C9 0.000 5.0 2 -8NH const_sp2_sp2_6 C5 C7 C9 C10 180.000 5.0 2 -8NH other_tor_1 N11 C10 C9 C2 90.000 10.0 1 -8NH sp2_sp2_4 O29 C13 N12 C4 0.000 5.0 2 -8NH sp2_sp2_16 O28 C27 N12 C4 0.000 5.0 2 +8NH sp2_sp2_1 O29 C13 N14 C22 0.000 5.0 1 +8NH sp2_sp3_1 C13 N14 C15 C17 120.000 20.0 6 +8NH sp2_sp3_2 C13 N14 C22 C19 180.000 20.0 6 +8NH sp3_sp3_1 N14 C15 C17 O25 60.000 10.0 3 +8NH sp2_sp3_3 O28 C27 C15 N14 180.000 20.0 6 +8NH sp3_sp3_2 O25 C17 C19 C22 -60.000 10.0 3 +8NH sp3_sp3_3 C15 C17 O25 HO25 180.000 10.0 3 +8NH sp3_sp3_4 C17 C19 C22 N14 -60.000 10.0 3 +8NH const_0 CL1 C2 C3 C30 0.000 0.0 1 +8NH const_1 CL1 C2 C9 C10 0.000 0.0 1 +8NH sp2_sp3_4 C2 C3 C30 H301 150.000 20.0 6 +8NH const_2 C30 C3 C4 C5 180.000 0.0 1 +8NH const_3 C3 C4 C5 C7 0.000 0.0 1 +8NH sp2_sp2_2 C3 C4 N12 C13 180.000 5.0 2 +8NH const_4 C4 C5 C7 C9 0.000 0.0 1 +8NH const_5 C5 C7 C9 C10 180.000 0.0 1 +8NH sp2_sp2_3 O29 C13 N12 C4 0.000 5.0 1 +8NH sp2_sp2_4 O28 C27 N12 C4 0.000 5.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -205,52 +245,85 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8NH chir_1 C15 N14 C27 C17 positive -8NH chir_2 C17 O25 C15 C19 negative +8NH chir_1 C15 N14 C27 C17 positive +8NH chir_2 C17 O25 C15 C19 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8NH plan-1 C10 0.020 -8NH plan-1 C2 0.020 -8NH plan-1 C3 0.020 -8NH plan-1 C30 0.020 -8NH plan-1 C4 0.020 -8NH plan-1 C5 0.020 -8NH plan-1 C7 0.020 -8NH plan-1 C9 0.020 -8NH plan-1 CL1 0.020 -8NH plan-1 H5 0.020 -8NH plan-1 H7 0.020 -8NH plan-1 N12 0.020 -8NH plan-2 C13 0.020 -8NH plan-2 N12 0.020 -8NH plan-2 N14 0.020 -8NH plan-2 O29 0.020 -8NH plan-3 C15 0.020 -8NH plan-3 C27 0.020 -8NH plan-3 N12 0.020 -8NH plan-3 O28 0.020 +8NH plan-1 C10 0.020 +8NH plan-1 C2 0.020 +8NH plan-1 C3 0.020 +8NH plan-1 C30 0.020 +8NH plan-1 C4 0.020 +8NH plan-1 C5 0.020 +8NH plan-1 C7 0.020 +8NH plan-1 C9 0.020 +8NH plan-1 CL1 0.020 +8NH plan-1 H5 0.020 +8NH plan-1 H7 0.020 +8NH plan-1 N12 0.020 +8NH plan-2 C13 0.020 +8NH plan-2 C27 0.020 +8NH plan-2 C4 0.020 +8NH plan-2 N12 0.020 +8NH plan-3 C13 0.020 +8NH plan-3 N12 0.020 +8NH plan-3 N14 0.020 +8NH plan-3 O29 0.020 +8NH plan-4 C13 0.020 +8NH plan-4 C15 0.020 +8NH plan-4 C22 0.020 +8NH plan-4 N14 0.020 +8NH plan-5 C15 0.020 +8NH plan-5 C27 0.020 +8NH plan-5 N12 0.020 +8NH plan-5 O28 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8NH ring-1 N12 NO +8NH ring-1 C13 NO +8NH ring-1 N14 NO +8NH ring-1 C15 NO +8NH ring-1 C27 NO +8NH ring-2 N14 NO +8NH ring-2 C15 NO +8NH ring-2 C17 NO +8NH ring-2 C19 NO +8NH ring-2 C22 NO +8NH ring-3 C2 YES +8NH ring-3 C3 YES +8NH ring-3 C4 YES +8NH ring-3 C5 YES +8NH ring-3 C7 YES +8NH ring-3 C9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8NH SMILES ACDLabs 10.04 N#Cc1ccc(c(c1Cl)C)N2C(=O)C3N(C2=O)CCC3O -8NH SMILES_CANONICAL CACTVS 3.341 Cc1c(Cl)c(ccc1N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)C#N -8NH SMILES CACTVS 3.341 Cc1c(Cl)c(ccc1N2C(=O)[CH]3[CH](O)CCN3C2=O)C#N -8NH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(ccc(c1Cl)C#N)N2C(=O)[C@@H]3[C@@H](CCN3C2=O)O -8NH SMILES "OpenEye OEToolkits" 1.5.0 Cc1c(ccc(c1Cl)C#N)N2C(=O)C3C(CCN3C2=O)O -8NH InChI InChI 1.03 InChI=1S/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,12,19H,4-5H2,1H3/t10-,12+/m1/s1 -8NH InChIKey InChI 1.03 KEJORAMIZFOODM-PWSUYJOCSA-N +8NH SMILES ACDLabs 10.04 "N#Cc1ccc(c(c1Cl)C)N2C(=O)C3N(C2=O)CCC3O" +8NH SMILES_CANONICAL CACTVS 3.341 "Cc1c(Cl)c(ccc1N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)C#N" +8NH SMILES CACTVS 3.341 "Cc1c(Cl)c(ccc1N2C(=O)[CH]3[CH](O)CCN3C2=O)C#N" +8NH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(ccc(c1Cl)C#N)N2C(=O)[C@@H]3[C@@H](CCN3C2=O)O" +8NH SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(ccc(c1Cl)C#N)N2C(=O)C3C(CCN3C2=O)O" +8NH InChI InChI 1.03 "InChI=1S/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,12,19H,4-5H2,1H3/t10-,12+/m1/s1" +8NH InChIKey InChI 1.03 KEJORAMIZFOODM-PWSUYJOCSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8NH acedrg 243 "dictionary generator" -8NH acedrg_database 11 "data source" -8NH rdkit 2017.03.2 "Chemoinformatics tool" -8NH refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8NH acedrg 326 "dictionary generator" +8NH acedrg_database 12 "data source" +8NH rdkit 2023.03.3 "Chemoinformatics tool" +8NH servalcat 0.4.120 'optimization tool' diff --git a/8/8Q2.cif b/8/8Q2.cif index 02fd36dc2..732901614 100644 --- a/8/8Q2.cif +++ b/8/8Q2.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,158 +7,228 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8Q2 8Q2 "[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(3~{S})-3-azanyl-3-(4-prop-2-ynoxyphenyl)propanoyl]sulfamate" NON-POLYMER 63 38 . -# +8Q2 8Q2 "[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(3~{S})-3-azanyl-3-(4-prop-2-ynoxyphenyl)propanoyl]sulfamate" NON-POLYMER 63 38 . + data_comp_8Q2 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8Q2 C1 C CR56 0 28.602 -41.597 -17.622 -8Q2 C2 C CR56 0 29.209 -41.581 -16.377 -8Q2 C3 C CR6 0 29.937 -42.730 -15.997 -8Q2 C4 C CR15 0 28.226 -39.703 -16.581 -8Q2 N1 N NRD6 0 29.989 -43.764 -16.876 -8Q2 N2 N NRD6 0 28.638 -42.608 -18.511 -8Q2 C5 C CSP 0 37.275 -44.198 -14.108 -8Q2 C6 C CSP 0 36.600 -43.256 -14.274 -8Q2 C7 C CH2 0 35.700 -42.126 -14.487 -8Q2 O1 O O2 0 35.535 -41.903 -15.891 -8Q2 C8 C CR6 0 34.555 -41.026 -16.277 -8Q2 C9 C CR16 0 33.434 -41.496 -16.952 -8Q2 C10 C CR16 0 32.443 -40.606 -17.344 -8Q2 C11 C CR16 0 34.674 -39.668 -16.001 -8Q2 C12 C CR16 0 33.671 -38.795 -16.401 -8Q2 C13 C CR6 0 32.543 -39.245 -17.076 -8Q2 C14 C CH1 0 31.453 -38.273 -17.508 -8Q2 N3 N NT2 0 30.803 -37.592 -16.377 -8Q2 C15 C CH2 0 31.987 -37.240 -18.524 -8Q2 C16 C C 0 30.902 -36.572 -19.335 -8Q2 O2 O O 0 30.608 -36.951 -20.443 -8Q2 N4 N NH1 0 30.293 -35.538 -18.734 -8Q2 S1 S S3 0 29.086 -34.651 -19.418 -8Q2 O3 O O 0 28.596 -33.758 -18.430 -8Q2 O4 O O 0 29.562 -34.148 -20.656 -8Q2 O5 O O2 0 27.939 -35.678 -19.745 -8Q2 C17 C CH2 0 27.258 -36.346 -18.635 -8Q2 C18 C CH1 0 26.643 -37.630 -19.140 -8Q2 O6 O O2 0 27.678 -38.638 -19.264 -8Q2 C19 C CH1 0 25.597 -38.258 -18.213 -8Q2 O7 O OH1 0 24.305 -37.717 -18.460 -8Q2 C20 C CH1 0 25.695 -39.742 -18.578 -8Q2 O8 O OH1 0 24.911 -40.085 -19.701 -8Q2 C21 C CH1 0 27.185 -39.904 -18.881 -8Q2 N5 N NR5 0 27.969 -40.381 -17.747 -8Q2 N6 N NRD5 0 28.962 -40.378 -15.734 -8Q2 C22 C CR16 0 29.350 -43.637 -18.049 -8Q2 N7 N NH2 0 30.569 -42.850 -14.833 -8Q2 H1 H H 0 27.906 -38.835 -16.408 -8Q2 H2 H H 0 37.811 -44.956 -13.866 -8Q2 H3 H H 0 36.071 -41.323 -14.068 -8Q2 H4 H H 0 34.831 -42.315 -14.076 -8Q2 H5 H H 0 33.348 -42.415 -17.143 -8Q2 H6 H H 0 31.687 -40.935 -17.801 -8Q2 H7 H H 0 35.431 -39.342 -15.543 -8Q2 H8 H H 0 33.759 -37.876 -16.209 -8Q2 H9 H H 0 30.751 -38.804 -17.966 -8Q2 H10 H H 0 30.563 -38.224 -15.753 -8Q2 H11 H H 0 31.426 -37.052 -15.969 -8Q2 H13 H H 0 32.604 -37.685 -19.134 -8Q2 H14 H H 0 32.495 -36.559 -18.048 -8Q2 H15 H H 0 30.533 -35.305 -17.928 -8Q2 H16 H H 0 26.556 -35.767 -18.272 -8Q2 H17 H H 0 27.894 -36.550 -17.917 -8Q2 H18 H H 0 26.245 -37.470 -20.022 -8Q2 H19 H H 0 25.849 -38.117 -17.265 -8Q2 H20 H H 0 23.772 -37.998 -17.861 -8Q2 H21 H H 0 25.438 -40.306 -17.802 -8Q2 H22 H H 0 24.105 -40.187 -19.456 -8Q2 H23 H H 0 27.286 -40.531 -19.633 -8Q2 H24 H H 0 29.413 -44.381 -18.628 -8Q2 H25 H H 0 31.376 -43.192 -14.809 -8Q2 H26 H H 0 30.175 -42.587 -14.095 +8Q2 C1 C4 C CR56 0 28.303 -41.233 -17.130 +8Q2 C2 C5 C CR56 0 29.130 -41.355 -16.029 +8Q2 C3 C6 C CR6 0 29.929 -42.510 -15.938 +8Q2 C4 C8 C CR15 0 28.111 -39.504 -15.800 +8Q2 N1 N1 N N20 0 29.828 -43.416 -16.941 +8Q2 N2 N3 N N20 0 28.186 -42.120 -18.134 +8Q2 C5 CBL C CSP 0 37.526 -44.865 -15.087 +8Q2 C6 CBK C CSP 0 36.964 -43.842 -15.199 +8Q2 C7 CBJ C CH2 0 36.267 -42.568 -15.336 +8Q2 O1 OBI O O 0 35.189 -42.690 -16.281 +8Q2 C8 CAA C CR6 0 34.374 -41.617 -16.588 +8Q2 C9 CAF C CR16 0 33.391 -41.959 -17.504 +8Q2 C10 CAE C CR16 0 32.478 -41.010 -17.934 +8Q2 C11 CAB C CR16 0 34.426 -40.308 -16.113 +8Q2 C12 CAC C CR16 0 33.505 -39.374 -16.556 +8Q2 C13 CAD C CR6 0 32.513 -39.702 -17.471 +8Q2 C14 CAG C CH1 0 31.495 -38.679 -17.960 +8Q2 N3 NBH N N32 0 30.965 -37.786 -16.897 +8Q2 C15 CAH C CH2 0 32.033 -37.855 -19.149 +8Q2 C16 CAI C C 0 30.940 -37.117 -19.897 +8Q2 O2 OAK O O 0 30.377 -37.626 -20.839 +8Q2 N4 NAJ N NH1 0 30.619 -35.890 -19.427 +8Q2 S1 SAL S S3 0 29.389 -34.959 -20.005 +8Q2 O3 OAN O O 0 29.329 -33.790 -19.200 +8Q2 O4 OAO O O 0 29.563 -34.844 -21.409 +8Q2 O5 O5* O O2 0 28.057 -35.787 -19.813 +8Q2 C17 C5* C CH2 0 27.573 -36.059 -18.463 +8Q2 C18 C4* C CH1 0 26.579 -37.192 -18.529 +8Q2 O6 O4* O O2 0 27.303 -38.434 -18.643 +8Q2 C19 C3* C CH1 0 25.669 -37.380 -17.308 +8Q2 O7 O3* O OH1 0 24.500 -36.582 -17.466 +8Q2 C20 C2* C CH1 0 25.380 -38.891 -17.313 +8Q2 O8 O2* O OH1 0 24.261 -39.259 -18.097 +8Q2 C21 C1* C CH1 0 26.661 -39.481 -17.920 +8Q2 N5 N9 N NH0 0 27.639 -40.037 -16.976 +8Q2 N6 N7 N N20 0 28.997 -40.255 -15.194 +8Q2 C22 C2 C CR16 0 28.983 -43.166 -17.947 +8Q2 N7 N6 N NH2 0 30.771 -42.751 -14.933 +8Q2 H1 H1 H H 0 27.818 -38.677 -15.458 +8Q2 H2 H2 H H 0 37.983 -45.696 -14.995 +8Q2 H3 H3 H H 0 35.912 -42.294 -14.466 +8Q2 H4 H4 H H 0 36.896 -41.883 -15.642 +8Q2 H5 H5 H H 0 33.344 -42.840 -17.834 +8Q2 H6 H6 H H 0 31.816 -41.263 -18.557 +8Q2 H7 H7 H H 0 35.084 -40.050 -15.491 +8Q2 H8 H8 H H 0 33.553 -38.492 -16.223 +8Q2 H9 H9 H H 0 30.721 -39.189 -18.303 +8Q2 H10 H10 H H 0 30.719 -38.283 -16.171 +8Q2 H11 H11 H H 0 31.588 -37.180 -16.605 +8Q2 H13 H13 H H 0 32.684 -37.216 -18.823 +8Q2 H14 H14 H H 0 32.489 -38.448 -19.764 +8Q2 H15 H15 H H 0 31.063 -35.517 -18.773 +8Q2 H16 H16 H H 0 27.163 -35.247 -18.092 +8Q2 H17 H17 H H 0 28.324 -36.317 -17.886 +8Q2 H18 H18 H H 0 26.023 -37.064 -19.339 +8Q2 H19 H19 H H 0 26.136 -37.129 -16.468 +8Q2 H20 H20 H H 0 24.045 -36.580 -16.759 +8Q2 H21 H21 H H 0 25.271 -39.217 -16.384 +8Q2 H22 H22 H H 0 23.547 -39.040 -17.710 +8Q2 H23 H23 H H 0 26.399 -40.200 -18.588 +8Q2 H24 H24 H H 0 28.947 -43.829 -18.621 +8Q2 H25 H25 H H 0 31.254 -43.488 -14.925 +8Q2 H26 H26 H H 0 30.847 -42.171 -14.275 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8Q2 C1 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +8Q2 C2 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +8Q2 C3 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +8Q2 C4 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +8Q2 N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +8Q2 N2 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +8Q2 C5 C(CC)(H) +8Q2 C6 C(CHHO)(CH) +8Q2 C7 C(OC[6a])(CC)(H)2 +8Q2 O1 O(C[6a]C[6a]2)(CCHH) +8Q2 C8 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +8Q2 C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +8Q2 C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +8Q2 C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +8Q2 C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +8Q2 C13 C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>} +8Q2 C14 C(C[6a]C[6a]2)(CCHH)(NHH)(H) +8Q2 N3 N(CC[6a]CH)(H)2 +8Q2 C15 C(CC[6a]HN)(CNO)(H)2 +8Q2 C16 C(CCHH)(NHS)(O) +8Q2 O2 O(CCN) +8Q2 N4 N(SO3)(CCO)(H) +8Q2 S1 S(NCH)(OC)(O)2 +8Q2 O3 O(SNOO) +8Q2 O4 O(SNOO) +8Q2 O5 O(CC[5]HH)(SNOO) +8Q2 C17 C(C[5]C[5]O[5]H)(OS)(H)2 +8Q2 C18 C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +8Q2 O6 O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +8Q2 C19 C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +8Q2 O7 O(C[5]C[5]2H)(H) +8Q2 C20 C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +8Q2 O8 O(C[5]C[5]2H)(H) +8Q2 C21 C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +8Q2 N5 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +8Q2 N6 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +8Q2 C22 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +8Q2 N7 N(C[6a]C[5a,6a]N[6a])(H)2 +8Q2 H1 H(C[5a]N[5a]2) +8Q2 H2 H(CC) +8Q2 H3 H(CCHO) +8Q2 H4 H(CCHO) +8Q2 H5 H(C[6a]C[6a]2) +8Q2 H6 H(C[6a]C[6a]2) +8Q2 H7 H(C[6a]C[6a]2) +8Q2 H8 H(C[6a]C[6a]2) +8Q2 H9 H(CC[6a]CN) +8Q2 H10 H(NCH) +8Q2 H11 H(NCH) +8Q2 H13 H(CCCH) +8Q2 H14 H(CCCH) +8Q2 H15 H(NCS) +8Q2 H16 H(CC[5]HO) +8Q2 H17 H(CC[5]HO) +8Q2 H18 H(C[5]C[5]O[5]C) +8Q2 H19 H(C[5]C[5]2O) +8Q2 H20 H(OC[5]) +8Q2 H21 H(C[5]C[5]2O) +8Q2 H22 H(OC[5]) +8Q2 H23 H(C[5]N[5a]C[5]O[5]) +8Q2 H24 H(C[6a]N[6a]2) +8Q2 H25 H(NC[6a]H) +8Q2 H26 H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8Q2 S1 O4 DOUBLE n 1.418 0.0102 1.418 0.0102 -8Q2 N2 C22 DOUBLE y 1.330 0.0100 1.330 0.0100 -8Q2 C1 N2 SINGLE y 1.343 0.0100 1.343 0.0100 -8Q2 N1 C22 SINGLE y 1.339 0.0100 1.339 0.0100 -8Q2 O6 C21 SINGLE n 1.409 0.0100 1.409 0.0100 -8Q2 C18 O6 SINGLE n 1.451 0.0100 1.451 0.0100 -8Q2 C20 O8 SINGLE n 1.411 0.0100 1.411 0.0100 -8Q2 C21 N5 SINGLE n 1.458 0.0100 1.458 0.0100 -8Q2 C20 C21 SINGLE n 1.525 0.0100 1.525 0.0100 -8Q2 C16 O2 DOUBLE n 1.207 0.0100 1.207 0.0100 -8Q2 S1 O5 SINGLE n 1.572 0.0130 1.572 0.0130 -8Q2 O5 C17 SINGLE n 1.458 0.0200 1.458 0.0200 -8Q2 C1 N5 SINGLE y 1.374 0.0101 1.374 0.0101 -8Q2 C1 C2 DOUBLE y 1.381 0.0100 1.381 0.0100 -8Q2 C3 N1 DOUBLE y 1.354 0.0100 1.354 0.0100 -8Q2 S1 O3 DOUBLE n 1.418 0.0102 1.418 0.0102 -8Q2 N4 S1 SINGLE n 1.642 0.0171 1.642 0.0171 -8Q2 C4 N5 SINGLE y 1.372 0.0100 1.372 0.0100 -8Q2 C17 C18 SINGLE n 1.511 0.0128 1.511 0.0128 -8Q2 C18 C19 SINGLE n 1.535 0.0100 1.535 0.0100 -8Q2 C19 C20 SINGLE n 1.531 0.0100 1.531 0.0100 -8Q2 C16 N4 SINGLE n 1.336 0.0126 1.336 0.0126 -8Q2 C15 C16 SINGLE n 1.508 0.0116 1.508 0.0116 -8Q2 C2 C3 SINGLE y 1.408 0.0100 1.408 0.0100 -8Q2 C2 N6 SINGLE y 1.388 0.0100 1.388 0.0100 -8Q2 C3 N7 SINGLE n 1.330 0.0100 1.330 0.0100 -8Q2 C4 N6 DOUBLE y 1.310 0.0100 1.310 0.0100 -8Q2 C19 O7 SINGLE n 1.422 0.0100 1.422 0.0100 -8Q2 C14 C15 SINGLE n 1.544 0.0103 1.544 0.0103 -8Q2 C13 C14 SINGLE n 1.521 0.0100 1.521 0.0100 -8Q2 C14 N3 SINGLE n 1.471 0.0100 1.471 0.0100 -8Q2 C10 C13 DOUBLE y 1.386 0.0100 1.386 0.0100 -8Q2 C12 C13 SINGLE y 1.386 0.0100 1.386 0.0100 -8Q2 C9 C10 SINGLE y 1.385 0.0100 1.385 0.0100 -8Q2 C11 C12 DOUBLE y 1.385 0.0100 1.385 0.0100 -8Q2 C8 C9 DOUBLE y 1.386 0.0109 1.386 0.0109 -8Q2 C8 C11 SINGLE y 1.386 0.0109 1.386 0.0109 -8Q2 O1 C8 SINGLE n 1.370 0.0100 1.370 0.0100 -8Q2 C7 O1 SINGLE n 1.430 0.0100 1.430 0.0100 -8Q2 C6 C7 SINGLE n 1.460 0.0100 1.460 0.0100 -8Q2 C5 C6 TRIPLE n 1.171 0.0134 1.171 0.0134 -8Q2 C4 H1 SINGLE n 1.082 0.0130 0.942 0.0170 -8Q2 C5 H2 SINGLE n 1.048 0.0100 0.950 0.0200 -8Q2 C7 H3 SINGLE n 1.089 0.0100 0.979 0.0110 -8Q2 C7 H4 SINGLE n 1.089 0.0100 0.979 0.0110 -8Q2 C9 H5 SINGLE n 1.082 0.0130 0.943 0.0169 -8Q2 C10 H6 SINGLE n 1.082 0.0130 0.943 0.0173 -8Q2 C11 H7 SINGLE n 1.082 0.0130 0.943 0.0169 -8Q2 C12 H8 SINGLE n 1.082 0.0130 0.943 0.0173 -8Q2 C14 H9 SINGLE n 1.089 0.0100 0.992 0.0164 -8Q2 N3 H10 SINGLE n 1.036 0.0160 0.920 0.0200 -8Q2 N3 H11 SINGLE n 1.036 0.0160 0.920 0.0200 -8Q2 C15 H13 SINGLE n 1.089 0.0100 0.974 0.0191 -8Q2 C15 H14 SINGLE n 1.089 0.0100 0.974 0.0191 -8Q2 N4 H15 SINGLE n 1.016 0.0100 0.872 0.0200 -8Q2 C17 H16 SINGLE n 1.089 0.0100 0.980 0.0101 -8Q2 C17 H17 SINGLE n 1.089 0.0100 0.980 0.0101 -8Q2 C18 H18 SINGLE n 1.089 0.0100 0.981 0.0200 -8Q2 C19 H19 SINGLE n 1.089 0.0100 0.992 0.0200 -8Q2 O7 H20 SINGLE n 0.970 0.0120 0.849 0.0200 -8Q2 C20 H21 SINGLE n 1.089 0.0100 0.994 0.0200 -8Q2 O8 H22 SINGLE n 0.970 0.0120 0.849 0.0200 -8Q2 C21 H23 SINGLE n 1.089 0.0100 0.984 0.0200 -8Q2 C22 H24 SINGLE n 1.082 0.0130 0.945 0.0200 -8Q2 N7 H25 SINGLE n 1.016 0.0100 0.877 0.0200 -8Q2 N7 H26 SINGLE n 1.016 0.0100 0.877 0.0200 +8Q2 S1 O4 DOUBLE n 1.419 0.0100 1.419 0.0100 +8Q2 N2 C22 DOUBLE y 1.329 0.0100 1.329 0.0100 +8Q2 C1 N2 SINGLE y 1.344 0.0100 1.344 0.0100 +8Q2 N1 C22 SINGLE y 1.338 0.0100 1.338 0.0100 +8Q2 O6 C21 SINGLE n 1.423 0.0100 1.423 0.0100 +8Q2 C18 O6 SINGLE n 1.444 0.0100 1.444 0.0100 +8Q2 C20 O8 SINGLE n 1.412 0.0100 1.412 0.0100 +8Q2 C21 N5 SINGLE n 1.462 0.0102 1.462 0.0102 +8Q2 C20 C21 SINGLE n 1.528 0.0100 1.528 0.0100 +8Q2 C16 O2 DOUBLE n 1.209 0.0100 1.209 0.0100 +8Q2 S1 O5 SINGLE n 1.575 0.0120 1.575 0.0120 +8Q2 O5 C17 SINGLE n 1.450 0.0196 1.450 0.0196 +8Q2 C1 N5 SINGLE y 1.374 0.0101 1.374 0.0101 +8Q2 C1 C2 DOUBLE y 1.382 0.0100 1.382 0.0100 +8Q2 C3 N1 DOUBLE y 1.355 0.0106 1.355 0.0106 +8Q2 S1 O3 DOUBLE n 1.419 0.0100 1.419 0.0100 +8Q2 N4 S1 SINGLE n 1.640 0.0184 1.640 0.0184 +8Q2 C4 N5 SINGLE y 1.371 0.0100 1.371 0.0100 +8Q2 C17 C18 SINGLE n 1.504 0.0120 1.504 0.0120 +8Q2 C18 C19 SINGLE n 1.532 0.0100 1.532 0.0100 +8Q2 C19 C20 SINGLE n 1.532 0.0103 1.532 0.0103 +8Q2 C16 N4 SINGLE n 1.337 0.0165 1.337 0.0165 +8Q2 C15 C16 SINGLE n 1.513 0.0100 1.513 0.0100 +8Q2 C2 C3 SINGLE y 1.407 0.0100 1.407 0.0100 +8Q2 C2 N6 SINGLE y 1.388 0.0100 1.388 0.0100 +8Q2 C3 N7 SINGLE n 1.332 0.0107 1.332 0.0107 +8Q2 C4 N6 DOUBLE y 1.311 0.0100 1.311 0.0100 +8Q2 C19 O7 SINGLE n 1.422 0.0100 1.422 0.0100 +8Q2 C14 C15 SINGLE n 1.537 0.0158 1.537 0.0158 +8Q2 C13 C14 SINGLE n 1.518 0.0100 1.518 0.0100 +8Q2 C14 N3 SINGLE n 1.478 0.0159 1.478 0.0159 +8Q2 C10 C13 DOUBLE y 1.385 0.0186 1.385 0.0186 +8Q2 C12 C13 SINGLE y 1.385 0.0186 1.385 0.0186 +8Q2 C9 C10 SINGLE y 1.385 0.0100 1.385 0.0100 +8Q2 C11 C12 DOUBLE y 1.385 0.0100 1.385 0.0100 +8Q2 C8 C9 DOUBLE y 1.385 0.0121 1.385 0.0121 +8Q2 C8 C11 SINGLE y 1.385 0.0121 1.385 0.0121 +8Q2 O1 C8 SINGLE n 1.371 0.0114 1.371 0.0114 +8Q2 C7 O1 SINGLE n 1.431 0.0132 1.431 0.0132 +8Q2 C6 C7 SINGLE n 1.459 0.0100 1.459 0.0100 +8Q2 C5 C6 TRIPLE n 1.172 0.0135 1.172 0.0135 +8Q2 C4 H1 SINGLE n 1.085 0.0150 0.942 0.0168 +8Q2 C5 H2 SINGLE n 1.044 0.0220 0.953 0.0200 +8Q2 C7 H3 SINGLE n 1.092 0.0100 0.979 0.0108 +8Q2 C7 H4 SINGLE n 1.092 0.0100 0.979 0.0108 +8Q2 C9 H5 SINGLE n 1.085 0.0150 0.942 0.0174 +8Q2 C10 H6 SINGLE n 1.085 0.0150 0.944 0.0143 +8Q2 C11 H7 SINGLE n 1.085 0.0150 0.942 0.0174 +8Q2 C12 H8 SINGLE n 1.085 0.0150 0.944 0.0143 +8Q2 C14 H9 SINGLE n 1.092 0.0100 0.987 0.0200 +8Q2 N3 H10 SINGLE n 1.018 0.0520 0.914 0.0200 +8Q2 N3 H11 SINGLE n 1.018 0.0520 0.914 0.0200 +8Q2 C15 H13 SINGLE n 1.092 0.0100 0.969 0.0186 +8Q2 C15 H14 SINGLE n 1.092 0.0100 0.969 0.0186 +8Q2 N4 H15 SINGLE n 1.013 0.0120 0.871 0.0200 +8Q2 C17 H16 SINGLE n 1.092 0.0100 0.981 0.0200 +8Q2 C17 H17 SINGLE n 1.092 0.0100 0.981 0.0200 +8Q2 C18 H18 SINGLE n 1.092 0.0100 0.990 0.0200 +8Q2 C19 H19 SINGLE n 1.092 0.0100 0.991 0.0200 +8Q2 O7 H20 SINGLE n 0.972 0.0180 0.839 0.0200 +8Q2 C20 H21 SINGLE n 1.092 0.0100 0.991 0.0200 +8Q2 O8 H22 SINGLE n 0.972 0.0180 0.839 0.0200 +8Q2 C21 H23 SINGLE n 1.092 0.0100 1.016 0.0200 +8Q2 C22 H24 SINGLE n 1.085 0.0150 0.946 0.0200 +8Q2 N7 H25 SINGLE n 1.013 0.0120 0.880 0.0200 +8Q2 N7 H26 SINGLE n 1.013 0.0120 0.880 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -167,118 +236,119 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8Q2 N2 C1 N5 127.895 1.50 -8Q2 N2 C1 C2 126.489 1.50 -8Q2 N5 C1 C2 105.616 1.50 -8Q2 C1 C2 C3 117.270 1.50 -8Q2 C1 C2 N6 110.483 1.50 -8Q2 C3 C2 N6 132.247 1.50 -8Q2 N1 C3 C2 117.409 1.50 -8Q2 N1 C3 N7 118.799 1.50 -8Q2 C2 C3 N7 123.792 1.50 -8Q2 N5 C4 N6 113.469 1.50 -8Q2 N5 C4 H1 123.206 1.50 -8Q2 N6 C4 H1 123.326 1.50 -8Q2 C22 N1 C3 118.521 1.50 -8Q2 C22 N2 C1 110.982 1.50 -8Q2 C6 C5 H2 179.396 1.50 -8Q2 C7 C6 C5 177.647 1.50 -8Q2 O1 C7 C6 109.526 2.44 -8Q2 O1 C7 H3 109.530 1.50 -8Q2 O1 C7 H4 109.530 1.50 -8Q2 C6 C7 H3 109.691 1.50 -8Q2 C6 C7 H4 109.691 1.50 -8Q2 H3 C7 H4 108.247 1.50 -8Q2 C8 O1 C7 116.888 1.50 -8Q2 C9 C8 C11 119.700 1.50 -8Q2 C9 C8 O1 120.154 3.00 -8Q2 C11 C8 O1 120.154 3.00 -8Q2 C10 C9 C8 119.575 1.50 -8Q2 C10 C9 H5 120.231 1.50 -8Q2 C8 C9 H5 120.194 1.50 -8Q2 C13 C10 C9 121.453 1.50 -8Q2 C13 C10 H6 119.400 1.50 -8Q2 C9 C10 H6 119.147 1.50 -8Q2 C12 C11 C8 119.575 1.50 -8Q2 C12 C11 H7 120.231 1.50 -8Q2 C8 C11 H7 120.194 1.50 -8Q2 C13 C12 C11 121.453 1.50 -8Q2 C13 C12 H8 119.400 1.50 -8Q2 C11 C12 H8 119.147 1.50 -8Q2 C14 C13 C10 120.882 1.53 -8Q2 C14 C13 C12 120.882 1.53 -8Q2 C10 C13 C12 118.236 1.50 -8Q2 C15 C14 C13 111.999 2.55 -8Q2 C15 C14 N3 111.883 2.59 -8Q2 C15 C14 H9 107.960 1.50 -8Q2 C13 C14 N3 113.691 2.29 -8Q2 C13 C14 H9 107.531 1.50 -8Q2 N3 C14 H9 107.543 1.50 -8Q2 C14 N3 H10 107.811 3.00 -8Q2 C14 N3 H11 107.811 3.00 -8Q2 H10 N3 H11 105.995 3.00 -8Q2 C16 C15 C14 113.567 2.30 -8Q2 C16 C15 H13 108.929 1.50 -8Q2 C16 C15 H14 108.929 1.50 -8Q2 C14 C15 H13 108.980 1.50 -8Q2 C14 C15 H14 108.980 1.50 -8Q2 H13 C15 H14 107.591 2.75 -8Q2 O2 C16 N4 122.399 1.50 -8Q2 O2 C16 C15 122.648 1.50 -8Q2 N4 C16 C15 114.953 1.50 -8Q2 S1 N4 C16 122.441 2.63 -8Q2 S1 N4 H15 117.753 2.40 -8Q2 C16 N4 H15 119.805 2.55 -8Q2 O4 S1 O5 106.128 3.00 -8Q2 O4 S1 O3 119.943 1.50 -8Q2 O4 S1 N4 106.847 2.16 -8Q2 O5 S1 O3 106.128 3.00 -8Q2 O5 S1 N4 104.512 2.36 -8Q2 O3 S1 N4 106.847 2.16 -8Q2 S1 O5 C17 118.000 1.50 -8Q2 O5 C17 C18 108.904 2.44 -8Q2 O5 C17 H16 110.152 1.50 -8Q2 O5 C17 H17 110.152 1.50 -8Q2 C18 C17 H16 109.496 1.62 -8Q2 C18 C17 H17 109.496 1.62 -8Q2 H16 C17 H17 108.493 1.50 -8Q2 O6 C18 C17 109.123 1.50 -8Q2 O6 C18 C19 105.388 1.50 -8Q2 O6 C18 H18 108.947 1.50 -8Q2 C17 C18 C19 114.866 1.63 -8Q2 C17 C18 H18 108.962 1.72 -8Q2 C19 C18 H18 109.363 1.86 -8Q2 C21 O6 C18 109.903 1.50 -8Q2 C18 C19 C20 102.602 1.50 -8Q2 C18 C19 O7 111.281 2.46 -8Q2 C18 C19 H19 110.452 2.54 -8Q2 C20 C19 O7 111.581 2.83 -8Q2 C20 C19 H19 110.504 1.75 -8Q2 O7 C19 H19 110.380 1.67 -8Q2 C19 O7 H20 108.744 3.00 -8Q2 O8 C20 C21 111.715 2.69 -8Q2 O8 C20 C19 112.782 2.45 -8Q2 O8 C20 H21 110.448 1.97 -8Q2 C21 C20 C19 101.239 1.50 -8Q2 C21 C20 H21 110.636 1.70 -8Q2 C19 C20 H21 110.596 1.51 -8Q2 C20 O8 H22 109.103 2.13 -8Q2 O6 C21 N5 108.477 1.50 -8Q2 O6 C21 C20 106.047 1.50 -8Q2 O6 C21 H23 109.807 1.50 -8Q2 N5 C21 C20 113.824 1.50 -8Q2 N5 C21 H23 109.561 1.50 -8Q2 C20 C21 H23 109.015 1.50 -8Q2 C21 N5 C1 127.459 1.80 -8Q2 C21 N5 C4 126.848 1.91 -8Q2 C1 N5 C4 105.693 1.50 -8Q2 C2 N6 C4 104.739 1.50 -8Q2 N2 C22 N1 129.332 1.50 -8Q2 N2 C22 H24 115.355 1.50 -8Q2 N1 C22 H24 115.313 1.50 -8Q2 C3 N7 H25 119.723 1.50 -8Q2 C3 N7 H26 119.723 1.50 -8Q2 H25 N7 H26 120.554 1.88 +8Q2 N2 C1 N5 127.848 1.50 +8Q2 N2 C1 C2 126.355 1.50 +8Q2 N5 C1 C2 105.797 1.50 +8Q2 C1 C2 C3 117.356 1.50 +8Q2 C1 C2 N6 110.646 1.50 +8Q2 C3 C2 N6 131.998 1.50 +8Q2 N1 C3 C2 117.375 1.50 +8Q2 N1 C3 N7 118.852 1.50 +8Q2 C2 C3 N7 123.773 1.50 +8Q2 N5 C4 N6 113.692 1.50 +8Q2 N5 C4 H1 122.949 1.50 +8Q2 N6 C4 H1 123.359 1.50 +8Q2 C22 N1 C3 118.603 1.50 +8Q2 C22 N2 C1 111.101 1.50 +8Q2 C6 C5 H2 180.000 3.00 +8Q2 C7 C6 C5 180.000 3.00 +8Q2 O1 C7 C6 110.166 3.00 +8Q2 O1 C7 H3 109.505 1.50 +8Q2 O1 C7 H4 109.505 1.50 +8Q2 C6 C7 H3 109.580 1.50 +8Q2 C6 C7 H4 109.580 1.50 +8Q2 H3 C7 H4 108.228 1.50 +8Q2 C8 O1 C7 117.406 1.50 +8Q2 C9 C8 C11 119.729 1.50 +8Q2 C9 C8 O1 120.136 3.00 +8Q2 C11 C8 O1 120.136 3.00 +8Q2 C10 C9 C8 119.588 1.50 +8Q2 C10 C9 H5 120.230 1.50 +8Q2 C8 C9 H5 120.182 1.50 +8Q2 C13 C10 C9 121.404 1.50 +8Q2 C13 C10 H6 119.428 1.50 +8Q2 C9 C10 H6 119.168 1.50 +8Q2 C12 C11 C8 119.588 1.50 +8Q2 C12 C11 H7 120.230 1.50 +8Q2 C8 C11 H7 120.182 1.50 +8Q2 C13 C12 C11 121.404 1.50 +8Q2 C13 C12 H8 119.428 1.50 +8Q2 C11 C12 H8 119.168 1.50 +8Q2 C14 C13 C10 120.857 2.58 +8Q2 C14 C13 C12 120.857 2.58 +8Q2 C10 C13 C12 118.286 1.50 +8Q2 C15 C14 C13 111.731 3.00 +8Q2 C15 C14 N3 111.845 3.00 +8Q2 C15 C14 H9 107.907 1.76 +8Q2 C13 C14 N3 112.928 3.00 +8Q2 C13 C14 H9 107.581 1.69 +8Q2 N3 C14 H9 107.607 1.50 +8Q2 C14 N3 H10 109.508 3.00 +8Q2 C14 N3 H11 109.508 3.00 +8Q2 H10 N3 H11 106.694 3.00 +8Q2 C16 C15 C14 113.392 3.00 +8Q2 C16 C15 H13 108.979 1.50 +8Q2 C16 C15 H14 108.979 1.50 +8Q2 C14 C15 H13 109.012 1.50 +8Q2 C14 C15 H14 109.012 1.50 +8Q2 H13 C15 H14 107.704 3.00 +8Q2 O2 C16 N4 122.381 1.50 +8Q2 O2 C16 C15 122.481 2.07 +8Q2 N4 C16 C15 115.137 1.50 +8Q2 S1 N4 C16 122.491 3.00 +8Q2 S1 N4 H15 116.751 3.00 +8Q2 C16 N4 H15 120.758 3.00 +8Q2 O4 S1 O5 106.061 3.00 +8Q2 O4 S1 O3 120.524 1.55 +8Q2 O4 S1 N4 106.782 3.00 +8Q2 O5 S1 O3 106.061 3.00 +8Q2 O5 S1 N4 105.582 3.00 +8Q2 O3 S1 N4 106.782 3.00 +8Q2 S1 O5 C17 117.846 1.56 +8Q2 O5 C17 C18 108.559 1.50 +8Q2 O5 C17 H16 109.918 1.50 +8Q2 O5 C17 H17 109.918 1.50 +8Q2 C18 C17 H16 110.770 3.00 +8Q2 C18 C17 H17 110.770 3.00 +8Q2 H16 C17 H17 108.559 1.50 +8Q2 O6 C18 C17 109.156 1.74 +8Q2 O6 C18 C19 105.318 1.50 +8Q2 O6 C18 H18 109.120 1.50 +8Q2 C17 C18 C19 114.817 2.32 +8Q2 C17 C18 H18 108.056 1.50 +8Q2 C19 C18 H18 109.322 2.54 +8Q2 C21 O6 C18 109.502 2.85 +8Q2 C18 C19 C20 102.593 1.50 +8Q2 C18 C19 O7 110.713 3.00 +8Q2 C18 C19 H19 110.577 3.00 +8Q2 C20 C19 O7 111.671 3.00 +8Q2 C20 C19 H19 110.454 1.85 +8Q2 O7 C19 H19 110.541 2.08 +8Q2 C19 O7 H20 109.389 3.00 +8Q2 O8 C20 C21 110.814 3.00 +8Q2 O8 C20 C19 112.677 3.00 +8Q2 O8 C20 H21 110.904 1.50 +8Q2 C21 C20 C19 101.406 1.50 +8Q2 C21 C20 H21 110.342 1.91 +8Q2 C19 C20 H21 110.788 1.91 +8Q2 C20 O8 H22 109.217 3.00 +8Q2 O6 C21 N5 108.577 1.50 +8Q2 O6 C21 C20 106.114 1.65 +8Q2 O6 C21 H23 109.833 2.53 +8Q2 N5 C21 C20 113.380 2.77 +8Q2 N5 C21 H23 109.411 1.50 +8Q2 C20 C21 H23 109.222 1.50 +8Q2 C21 N5 C1 126.969 2.94 +8Q2 C21 N5 C4 127.072 3.00 +8Q2 C1 N5 C4 105.958 1.50 +8Q2 C2 N6 C4 103.906 1.50 +8Q2 N2 C22 N1 129.210 1.50 +8Q2 N2 C22 H24 115.427 1.50 +8Q2 N1 C22 H24 115.363 1.50 +8Q2 C3 N7 H25 119.818 3.00 +8Q2 C3 N7 H26 119.818 3.00 +8Q2 H25 N7 H26 120.363 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -289,44 +359,43 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8Q2 const_45 N2 C1 C2 C3 0.000 10.0 2 -8Q2 const_36 N2 C1 N5 C21 0.000 10.0 2 -8Q2 const_22 N5 C1 N2 C22 180.000 10.0 2 -8Q2 const_sp2_sp2_3 O1 C8 C9 C10 180.000 5.0 2 -8Q2 const_50 C12 C11 C8 O1 180.000 10.0 2 -8Q2 const_sp2_sp2_5 C13 C10 C9 C8 0.000 5.0 2 -8Q2 const_10 C9 C10 C13 C14 180.000 10.0 2 -8Q2 const_17 C8 C11 C12 C13 0.000 10.0 2 -8Q2 const_14 C11 C12 C13 C14 180.000 10.0 2 -8Q2 sp2_sp3_19 C10 C13 C14 C15 150.000 10.0 6 -8Q2 sp3_sp3_64 C15 C14 N3 H10 180.000 10.0 3 -8Q2 sp3_sp3_58 N3 C14 C15 C16 60.000 10.0 3 -8Q2 sp2_sp3_14 O2 C16 C15 C14 120.000 10.0 6 -8Q2 sp2_sp2_3 O2 C16 N4 S1 0.000 5.0 2 -8Q2 const_30 C1 C2 C3 N7 180.000 10.0 2 -8Q2 const_43 C1 C2 N6 C4 0.000 10.0 2 -8Q2 sp2_sp3_7 C16 N4 S1 O4 0.000 10.0 6 -8Q2 sp3_sp3_29 C17 O5 S1 O4 -60.000 10.0 3 -8Q2 sp3_sp3_31 C18 C17 O5 S1 180.000 10.0 3 -8Q2 sp3_sp3_34 O5 C17 C18 O6 180.000 10.0 3 -8Q2 sp3_sp3_2 C17 C18 O6 C21 -60.000 10.0 3 -8Q2 sp3_sp3_47 C17 C18 C19 O7 180.000 10.0 3 -8Q2 sp3_sp3_5 N5 C21 O6 C18 180.000 10.0 3 -8Q2 sp3_sp3_52 C18 C19 O7 H20 180.000 10.0 3 -8Q2 sp3_sp3_20 O7 C19 C20 O8 -60.000 10.0 3 -8Q2 sp2_sp2_7 N1 C3 N7 H25 0.000 5.0 2 -8Q2 const_28 N7 C3 N1 C22 180.000 10.0 2 -8Q2 sp3_sp3_25 C21 C20 O8 H22 180.000 10.0 3 -8Q2 sp3_sp3_10 O8 C20 C21 O6 -60.000 10.0 3 -8Q2 sp2_sp3_1 C1 N5 C21 O6 150.000 10.0 6 -8Q2 const_38 N6 C4 N5 C21 180.000 10.0 2 -8Q2 const_41 N5 C4 N6 C2 0.000 10.0 2 -8Q2 const_25 N2 C22 N1 C3 0.000 10.0 2 -8Q2 const_23 N1 C22 N2 C1 0.000 10.0 2 -8Q2 other_tor_1 H2 C5 C6 C7 180.000 10.0 1 -8Q2 sp3_sp3_73 C5 C6 C7 O1 180.000 10.0 3 -8Q2 sp3_sp3_70 C6 C7 O1 C8 180.000 10.0 3 -8Q2 sp2_sp2_9 C9 C8 O1 C7 180.000 5.0 2 +8Q2 const_0 N2 C1 C2 C3 0.000 0.0 1 +8Q2 const_1 N2 C1 N5 C21 0.000 0.0 1 +8Q2 const_2 N5 C1 N2 C22 180.000 0.0 1 +8Q2 const_3 O1 C8 C9 C10 180.000 0.0 1 +8Q2 const_4 C12 C11 C8 O1 180.000 0.0 1 +8Q2 const_5 C13 C10 C9 C8 0.000 0.0 1 +8Q2 const_6 C9 C10 C13 C14 180.000 0.0 1 +8Q2 const_7 C8 C11 C12 C13 0.000 0.0 1 +8Q2 const_8 C11 C12 C13 C14 180.000 0.0 1 +8Q2 sp2_sp3_1 C10 C13 C14 C15 150.000 20.0 6 +8Q2 sp3_sp3_1 C15 C14 N3 H10 180.000 10.0 3 +8Q2 sp3_sp3_2 N3 C14 C15 C16 60.000 10.0 3 +8Q2 sp2_sp3_2 O2 C16 C15 C14 120.000 20.0 6 +8Q2 sp2_sp2_1 O2 C16 N4 S1 0.000 5.0 2 +8Q2 const_9 C1 C2 C3 N7 180.000 0.0 1 +8Q2 const_10 C1 C2 N6 C4 0.000 0.0 1 +8Q2 sp2_sp3_3 C16 N4 S1 O4 0.000 20.0 6 +8Q2 sp3_sp3_3 C17 O5 S1 O4 -60.000 10.0 3 +8Q2 sp3_sp3_4 C18 C17 O5 S1 180.000 10.0 3 +8Q2 sp3_sp3_5 O5 C17 C18 O6 180.000 10.0 3 +8Q2 sp3_sp3_6 C17 C18 O6 C21 -60.000 10.0 3 +8Q2 sp3_sp3_7 C17 C18 C19 O7 180.000 10.0 3 +8Q2 sp3_sp3_8 N5 C21 O6 C18 180.000 10.0 3 +8Q2 sp3_sp3_9 C18 C19 O7 H20 180.000 10.0 3 +8Q2 sp3_sp3_10 O7 C19 C20 O8 -60.000 10.0 3 +8Q2 sp2_sp2_2 N1 C3 N7 H25 0.000 5.0 2 +8Q2 const_11 N7 C3 N1 C22 180.000 0.0 1 +8Q2 sp3_sp3_11 C21 C20 O8 H22 180.000 10.0 3 +8Q2 sp3_sp3_12 O8 C20 C21 O6 -60.000 10.0 3 +8Q2 sp2_sp3_4 C1 N5 C21 O6 150.000 20.0 6 +8Q2 const_12 N6 C4 N5 C21 180.000 0.0 1 +8Q2 const_13 N5 C4 N6 C2 0.000 0.0 1 +8Q2 const_14 N2 C22 N1 C3 0.000 0.0 1 +8Q2 const_15 N1 C22 N2 C1 0.000 0.0 1 +8Q2 sp2_sp3_5 C6 C7 O1 C8 180.000 20.0 3 +8Q2 sp2_sp2_3 C9 C8 O1 C7 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -335,72 +404,109 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8Q2 chir_1 C14 N3 C13 C15 positive -8Q2 chir_2 S1 O4 O3 O5 both -8Q2 chir_3 C18 O6 C19 C17 negative -8Q2 chir_4 C19 O7 C18 C20 positive -8Q2 chir_5 C20 O8 C21 C19 negative -8Q2 chir_6 C21 O6 N5 C20 negative +8Q2 chir_1 C14 N3 C13 C15 positive +8Q2 chir_2 C18 O6 C19 C17 negative +8Q2 chir_3 C19 O7 C18 C20 positive +8Q2 chir_4 C20 O8 C21 C19 negative +8Q2 chir_5 C21 O6 N5 C20 negative +8Q2 chir_6 S1 O4 O3 O5 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8Q2 plan-1 C1 0.020 -8Q2 plan-1 C2 0.020 -8Q2 plan-1 C21 0.020 -8Q2 plan-1 C22 0.020 -8Q2 plan-1 C3 0.020 -8Q2 plan-1 C4 0.020 -8Q2 plan-1 H1 0.020 -8Q2 plan-1 H24 0.020 -8Q2 plan-1 N1 0.020 -8Q2 plan-1 N2 0.020 -8Q2 plan-1 N5 0.020 -8Q2 plan-1 N6 0.020 -8Q2 plan-1 N7 0.020 -8Q2 plan-2 C10 0.020 -8Q2 plan-2 C11 0.020 -8Q2 plan-2 C12 0.020 -8Q2 plan-2 C13 0.020 -8Q2 plan-2 C14 0.020 -8Q2 plan-2 C8 0.020 -8Q2 plan-2 C9 0.020 -8Q2 plan-2 H5 0.020 -8Q2 plan-2 H6 0.020 -8Q2 plan-2 H7 0.020 -8Q2 plan-2 H8 0.020 -8Q2 plan-2 O1 0.020 -8Q2 plan-3 C15 0.020 -8Q2 plan-3 C16 0.020 -8Q2 plan-3 N4 0.020 -8Q2 plan-3 O2 0.020 -8Q2 plan-4 C16 0.020 -8Q2 plan-4 H15 0.020 -8Q2 plan-4 N4 0.020 -8Q2 plan-4 S1 0.020 -8Q2 plan-5 C3 0.020 -8Q2 plan-5 H25 0.020 -8Q2 plan-5 H26 0.020 -8Q2 plan-5 N7 0.020 +8Q2 plan-1 C1 0.020 +8Q2 plan-1 C2 0.020 +8Q2 plan-1 C22 0.020 +8Q2 plan-1 C3 0.020 +8Q2 plan-1 H24 0.020 +8Q2 plan-1 N1 0.020 +8Q2 plan-1 N2 0.020 +8Q2 plan-1 N5 0.020 +8Q2 plan-1 N6 0.020 +8Q2 plan-1 N7 0.020 +8Q2 plan-2 C1 0.020 +8Q2 plan-2 C2 0.020 +8Q2 plan-2 C21 0.020 +8Q2 plan-2 C3 0.020 +8Q2 plan-2 C4 0.020 +8Q2 plan-2 H1 0.020 +8Q2 plan-2 N2 0.020 +8Q2 plan-2 N5 0.020 +8Q2 plan-2 N6 0.020 +8Q2 plan-3 C10 0.020 +8Q2 plan-3 C11 0.020 +8Q2 plan-3 C12 0.020 +8Q2 plan-3 C13 0.020 +8Q2 plan-3 C14 0.020 +8Q2 plan-3 C8 0.020 +8Q2 plan-3 C9 0.020 +8Q2 plan-3 H5 0.020 +8Q2 plan-3 H6 0.020 +8Q2 plan-3 H7 0.020 +8Q2 plan-3 H8 0.020 +8Q2 plan-3 O1 0.020 +8Q2 plan-4 C15 0.020 +8Q2 plan-4 C16 0.020 +8Q2 plan-4 N4 0.020 +8Q2 plan-4 O2 0.020 +8Q2 plan-5 C16 0.020 +8Q2 plan-5 H15 0.020 +8Q2 plan-5 N4 0.020 +8Q2 plan-5 S1 0.020 +8Q2 plan-6 C3 0.020 +8Q2 plan-6 H25 0.020 +8Q2 plan-6 H26 0.020 +8Q2 plan-6 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8Q2 ring-1 C1 YES +8Q2 ring-1 C2 YES +8Q2 ring-1 C3 YES +8Q2 ring-1 N1 YES +8Q2 ring-1 N2 YES +8Q2 ring-1 C22 YES +8Q2 ring-2 C1 YES +8Q2 ring-2 C2 YES +8Q2 ring-2 C4 YES +8Q2 ring-2 N5 YES +8Q2 ring-2 N6 YES +8Q2 ring-3 C8 YES +8Q2 ring-3 C9 YES +8Q2 ring-3 C10 YES +8Q2 ring-3 C11 YES +8Q2 ring-3 C12 YES +8Q2 ring-3 C13 YES +8Q2 ring-4 C18 NO +8Q2 ring-4 O6 NO +8Q2 ring-4 C19 NO +8Q2 ring-4 C20 NO +8Q2 ring-4 C21 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8Q2 InChI InChI 1.03 InChI=1S/C22H25N7O8S/c1-2-7-35-13-5-3-12(4-6-13)14(23)8-16(30)28-38(33,34)36-9-15-18(31)19(32)22(37-15)29-11-27-17-20(24)25-10-26-21(17)29/h1,3-6,10-11,14-15,18-19,22,31-32H,7-9,23H2,(H,28,30)(H2,24,25,26)/t14-,15+,18+,19+,22+/m0/s1 -8Q2 InChIKey InChI 1.03 SOQSTTVKSPLYCJ-KSHOWADASA-N -8Q2 SMILES_CANONICAL CACTVS 3.385 N[C@@H](CC(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)c4ccc(OCC#C)cc4 -8Q2 SMILES CACTVS 3.385 N[CH](CC(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)c4ccc(OCC#C)cc4 -8Q2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C#CCOc1ccc(cc1)[C@H](CC(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N -8Q2 SMILES "OpenEye OEToolkits" 2.0.6 C#CCOc1ccc(cc1)C(CC(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N +8Q2 InChI InChI 1.03 "InChI=1S/C22H25N7O8S/c1-2-7-35-13-5-3-12(4-6-13)14(23)8-16(30)28-38(33,34)36-9-15-18(31)19(32)22(37-15)29-11-27-17-20(24)25-10-26-21(17)29/h1,3-6,10-11,14-15,18-19,22,31-32H,7-9,23H2,(H,28,30)(H2,24,25,26)/t14-,15+,18+,19+,22+/m0/s1" +8Q2 InChIKey InChI 1.03 SOQSTTVKSPLYCJ-KSHOWADASA-N +8Q2 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CC(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)c4ccc(OCC#C)cc4" +8Q2 SMILES CACTVS 3.385 "N[CH](CC(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)c4ccc(OCC#C)cc4" +8Q2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C#CCOc1ccc(cc1)[C@H](CC(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N" +8Q2 SMILES "OpenEye OEToolkits" 2.0.6 "C#CCOc1ccc(cc1)C(CC(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8Q2 acedrg 243 "dictionary generator" -8Q2 acedrg_database 11 "data source" -8Q2 rdkit 2017.03.2 "Chemoinformatics tool" -8Q2 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8Q2 acedrg 326 "dictionary generator" +8Q2 acedrg_database 12 "data source" +8Q2 rdkit 2023.03.3 "Chemoinformatics tool" +8Q2 servalcat 0.4.120 'optimization tool' diff --git a/8/8Q8.cif b/8/8Q8.cif index fd9298270..486748ce8 100644 --- a/8/8Q8.cif +++ b/8/8Q8.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,164 +7,237 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8Q8 8Q8 (2~{S})-3-azanyl-2-[[(1~{R})-5-[2-[4-[[2-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]ethynyl]-2,3-dihydro-1~{H}-inden-1-yl]amino]-3-methyl-~{N}-oxidanyl-butanamide NON-POLYMER 66 35 . -# +8Q8 8Q8 "(2~{S})-3-azanyl-2-[[(1~{R})-5-[2-[4-[[2-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]ethynyl]-2,3-dihydro-1~{H}-inden-1-yl]amino]-3-methyl-~{N}-oxidanyl-butanamide" NON-POLYMER 66 35 . + data_comp_8Q8 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8Q8 C1 C CH3 0 2.304 15.546 51.911 -8Q8 C8 C CR56 0 4.443 11.642 56.487 -8Q8 C7 C CH2 0 3.029 11.143 56.333 -8Q8 C6 C CH2 0 2.825 11.042 54.815 -8Q8 C5 C CH1 0 3.920 11.907 54.158 -8Q8 C4 C CH1 0 2.793 13.081 52.271 -8Q8 C3 C CH3 0 0.857 13.817 50.846 -8Q8 C2 C CT 0 1.698 14.153 52.075 -8Q8 N1 N NT2 0 0.814 14.174 53.259 -8Q8 C9 C CR56 0 4.951 12.078 55.265 -8Q8 C10 C CR16 0 6.240 12.582 55.167 -8Q8 C14 C CSP 0 7.324 12.278 58.754 -8Q8 N2 N NT1 0 3.417 13.169 53.607 -8Q8 C13 C CR16 0 5.219 11.706 57.638 -8Q8 C12 C CR6 0 6.520 12.212 57.565 -8Q8 C11 C CR16 0 7.034 12.651 56.329 -8Q8 O2 O O 0 4.862 13.783 51.291 -8Q8 C27 C C 0 3.863 13.075 51.175 -8Q8 N5 N NH1 0 3.656 12.278 50.143 -8Q8 O3 O OH1 0 4.598 12.186 49.124 -8Q8 C15 C CSP 0 7.997 12.335 59.740 -8Q8 C16 C CR6 0 8.781 12.462 60.938 -8Q8 C26 C CR16 0 10.023 13.101 60.916 -8Q8 C25 C CR16 0 10.772 13.224 62.060 -8Q8 C19 C CR6 0 10.316 12.716 63.273 -8Q8 C18 C CR16 0 9.080 12.080 63.305 -8Q8 C17 C CR16 0 8.319 11.953 62.153 -8Q8 C20 C CH2 0 11.140 12.855 64.531 -8Q8 N3 N NR5 0 10.454 13.603 65.585 -8Q8 C23 C CR5 0 10.194 14.946 65.605 -8Q8 C24 C CH2 0 10.578 15.896 64.524 -8Q8 O1 O OH1 0 11.985 16.010 64.405 -8Q8 N4 N NRD5 0 9.555 15.281 66.717 -8Q8 C22 C CR15 0 9.408 14.105 67.423 -8Q8 C21 C CR15 0 9.953 13.078 66.741 -8Q8 H1 H H 0 3.046 15.655 52.530 -8Q8 H2 H H 0 1.626 16.220 52.101 -8Q8 H3 H H 0 2.625 15.663 50.999 -8Q8 H4 H H 0 2.919 10.264 56.766 -8Q8 H5 H H 0 2.389 11.773 56.739 -8Q8 H6 H H 0 1.944 11.370 54.572 -8Q8 H7 H H 0 2.901 10.120 54.525 -8Q8 H8 H H 0 4.338 11.385 53.425 -8Q8 H9 H H 0 2.307 12.222 52.243 -8Q8 H10 H H 0 0.518 12.908 50.919 -8Q8 H11 H H 0 1.400 13.896 50.041 -8Q8 H12 H H 0 0.107 14.436 50.788 -8Q8 H13 H H 0 0.499 13.367 53.451 -8Q8 H14 H H 0 0.119 14.718 53.155 -8Q8 H16 H H 0 6.581 12.876 54.336 -8Q8 H17 H H 0 3.978 13.848 53.656 -8Q8 H19 H H 0 4.862 11.409 58.460 -8Q8 H20 H H 0 7.925 12.997 56.274 -8Q8 H21 H H 0 2.933 11.791 50.061 -8Q8 H22 H H 0 4.361 12.728 48.490 -8Q8 H23 H H 0 10.352 13.451 60.106 -8Q8 H24 H H 0 11.607 13.659 62.022 -8Q8 H25 H H 0 8.755 11.731 64.118 -8Q8 H26 H H 0 7.485 11.519 62.191 -8Q8 H27 H H 0 11.984 13.310 64.319 -8Q8 H28 H H 0 11.357 11.959 64.871 -8Q8 H29 H H 0 10.205 16.771 64.715 -8Q8 H30 H H 0 10.211 15.593 63.679 -8Q8 H31 H H 0 12.166 16.512 63.723 -8Q8 H32 H H 0 8.986 14.037 68.261 -8Q8 H33 H H 0 9.988 12.175 66.997 +8Q8 C1 C1 C CH3 0 1.826 15.364 52.417 +8Q8 C8 C2 C CR56 0 4.590 11.385 56.425 +8Q8 C7 C3 C CH2 0 3.253 10.703 56.278 +8Q8 C6 C4 C CH2 0 3.097 10.551 54.759 +8Q8 C5 C5 C CH1 0 4.004 11.626 54.110 +8Q8 C4 C6 C CH1 0 2.653 12.907 52.325 +8Q8 C3 C7 C CH3 0 0.611 13.714 50.952 +8Q8 C2 C8 C CT 0 1.419 13.884 52.255 +8Q8 N1 N1 N N32 0 0.434 13.592 53.384 +8Q8 C9 C9 C CR56 0 5.016 11.909 55.210 +8Q8 C10 C10 C CR16 0 6.224 12.579 55.115 +8Q8 C14 C11 C CSP 0 7.398 12.357 58.651 +8Q8 N2 N2 N N31 0 3.353 12.856 53.642 +8Q8 C13 C12 C CR16 0 5.364 11.526 57.565 +8Q8 C12 C13 C CR6 0 6.586 12.202 57.481 +8Q8 C11 C14 C CR16 0 7.003 12.723 56.250 +8Q8 O2 O1 O O 0 4.604 13.894 51.341 +8Q8 C27 C15 C C 0 3.708 13.059 51.213 +8Q8 N5 N3 N NH1 0 3.629 12.261 50.154 +8Q8 O3 O2 O OH1 0 4.591 12.344 49.153 +8Q8 C15 C16 C CSP 0 8.055 12.482 59.642 +8Q8 C16 C17 C CR6 0 8.813 12.634 60.852 +8Q8 C26 C18 C CR16 0 9.963 13.420 60.884 +8Q8 C25 C19 C CR16 0 10.680 13.564 62.045 +8Q8 C19 C20 C CR6 0 10.283 12.932 63.211 +8Q8 C18 C21 C CR16 0 9.140 12.155 63.188 +8Q8 C17 C22 C CR16 0 8.410 12.003 62.025 +8Q8 C20 C23 C CH2 0 11.063 13.089 64.499 +8Q8 N3 N4 N NH0 0 10.428 13.980 65.468 +8Q8 C23 C24 C CR5 0 10.504 15.349 65.554 +8Q8 C24 C25 C CH2 0 11.295 16.232 64.647 +8Q8 O1 O3 O OH1 0 12.690 16.063 64.839 +8Q8 N4 N5 N N20 0 9.781 15.788 66.562 +8Q8 C22 C26 C CR15 0 9.217 14.668 67.138 +8Q8 C21 C27 C CR15 0 9.601 13.556 66.478 +8Q8 H1 H1 H H 0 1.029 15.926 52.442 +8Q8 H2 H2 H H 0 2.391 15.638 51.669 +8Q8 H3 H3 H H 0 2.321 15.478 53.251 +8Q8 H4 H4 H H 0 3.253 9.834 56.725 +8Q8 H5 H5 H H 0 2.538 11.250 56.658 +8Q8 H6 H6 H H 0 3.369 9.664 54.483 +8Q8 H7 H7 H H 0 2.173 10.686 54.504 +8Q8 H8 H8 H H 0 4.493 11.204 53.348 +8Q8 H9 H9 H H 0 2.233 12.021 52.189 +8Q8 H10 H10 H H 0 -0.189 14.272 50.985 +8Q8 H11 H11 H H 0 0.342 12.781 50.854 +8Q8 H12 H12 H H 0 1.155 13.973 50.185 +8Q8 H13 H13 H H 0 0.758 13.764 54.192 +8Q8 H14 H14 H H 0 0.166 12.742 53.387 +8Q8 H16 H16 H H 0 6.512 12.934 54.283 +8Q8 H17 H17 H H 0 2.908 13.213 54.309 +8Q8 H19 H19 H H 0 5.070 11.171 58.384 +8Q8 H20 H20 H H 0 7.828 13.180 56.192 +8Q8 H21 H21 H H 0 2.993 11.665 50.028 +8Q8 H22 H22 H H 0 4.194 12.516 48.398 +8Q8 H23 H23 H H 0 10.252 13.857 60.100 +8Q8 H24 H24 H H 0 11.458 14.099 62.047 +8Q8 H25 H25 H H 0 8.856 11.720 63.977 +8Q8 H26 H26 H H 0 7.634 11.467 62.027 +8Q8 H27 H27 H H 0 11.966 13.422 64.299 +8Q8 H28 H28 H H 0 11.171 12.205 64.916 +8Q8 H29 H29 H H 0 11.063 16.042 63.711 +8Q8 H30 H30 H H 0 11.054 17.171 64.811 +8Q8 H31 H31 H H 0 13.107 16.586 64.308 +8Q8 H32 H32 H H 0 8.639 14.684 67.895 +8Q8 H33 H33 H H 0 9.361 12.663 66.665 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8Q8 C1 C(CCCN)(H)3 +8Q8 C8 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HH){1|C<2>,1|C<3>,1|N<3>,4|H<1>} +8Q8 C7 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(H)2{1|N<3>,2|C<3>,2|H<1>} +8Q8 C6 C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(H)2{2|C<3>} +8Q8 C5 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NCH)(H){2|C<3>,3|H<1>} +8Q8 C4 C(NC[5]H)(CCCN)(CNO)(H) +8Q8 C3 C(CCCN)(H)3 +8Q8 C2 C(CCHN)(CH3)2(NHH) +8Q8 N1 N(CC3)(H)2 +8Q8 C9 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN){1|C<3>,6|H<1>} +8Q8 C10 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>,1|N<3>,2|C<4>} +8Q8 C14 C(C[6a]C[6a]2)(CC[6a]) +8Q8 N2 N(C[5]C[5,6a]C[5]H)(CCCH)(H) +8Q8 C13 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(H){1|C<3>,2|C<4>,3|H<1>} +8Q8 C12 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC){1|C<3>,1|C<4>,1|H<1>} +8Q8 C11 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|H<1>} +8Q8 O2 O(CCN) +8Q8 C27 C(CCHN)(NHO)(O) +8Q8 N5 N(CCO)(OH)(H) +8Q8 O3 O(NCH)(H) +8Q8 C15 C(C[6a]C[6a]2)(CC[6a]) +8Q8 C16 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +8Q8 C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +8Q8 C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +8Q8 C19 C[6a](C[6a]C[6a]H)2(CN[5a]HH){1|C<3>,2|H<1>} +8Q8 C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +8Q8 C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +8Q8 C20 C(C[6a]C[6a]2)(N[5a]C[5a]2)(H)2 +8Q8 N3 N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]HH){1|H<1>} +8Q8 C23 C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHHO){2|H<1>} +8Q8 C24 C(C[5a]N[5a]2)(OH)(H)2 +8Q8 O1 O(CC[5a]HH)(H) +8Q8 N4 N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<4>,1|H<1>} +8Q8 C22 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|C<4>} +8Q8 C21 C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>} +8Q8 H1 H(CCHH) +8Q8 H2 H(CCHH) +8Q8 H3 H(CCHH) +8Q8 H4 H(C[5]C[5,6a]C[5]H) +8Q8 H5 H(C[5]C[5,6a]C[5]H) +8Q8 H6 H(C[5]C[5]2H) +8Q8 H7 H(C[5]C[5]2H) +8Q8 H8 H(C[5]C[5,6a]C[5]N) +8Q8 H9 H(CCCN) +8Q8 H10 H(CCHH) +8Q8 H11 H(CCHH) +8Q8 H12 H(CCHH) +8Q8 H13 H(NCH) +8Q8 H14 H(NCH) +8Q8 H16 H(C[6a]C[5,6a]C[6a]) +8Q8 H17 H(NC[5]C) +8Q8 H19 H(C[6a]C[5,6a]C[6a]) +8Q8 H20 H(C[6a]C[6a]2) +8Q8 H21 H(NCO) +8Q8 H22 H(ON) +8Q8 H23 H(C[6a]C[6a]2) +8Q8 H24 H(C[6a]C[6a]2) +8Q8 H25 H(C[6a]C[6a]2) +8Q8 H26 H(C[6a]C[6a]2) +8Q8 H27 H(CC[6a]N[5a]H) +8Q8 H28 H(CC[6a]N[5a]H) +8Q8 H29 H(CC[5a]HO) +8Q8 H30 H(CC[5a]HO) +8Q8 H31 H(OC) +8Q8 H32 H(C[5a]C[5a]N[5a]) +8Q8 H33 H(C[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8Q8 N5 O3 SINGLE n 1.389 0.0110 1.389 0.0110 -8Q8 O2 C27 DOUBLE n 1.229 0.0102 1.229 0.0102 -8Q8 C3 C2 SINGLE n 1.524 0.0104 1.524 0.0104 -8Q8 C27 N5 SINGLE n 1.318 0.0100 1.318 0.0100 -8Q8 C4 C27 SINGLE n 1.528 0.0100 1.528 0.0100 -8Q8 C1 C2 SINGLE n 1.524 0.0104 1.524 0.0104 -8Q8 C4 C2 SINGLE n 1.532 0.0157 1.532 0.0157 -8Q8 C2 N1 SINGLE n 1.478 0.0200 1.478 0.0200 -8Q8 C4 N2 SINGLE n 1.473 0.0124 1.473 0.0124 -8Q8 C5 N2 SINGLE n 1.464 0.0100 1.464 0.0100 -8Q8 C6 C5 SINGLE n 1.540 0.0166 1.540 0.0166 -8Q8 C5 C9 SINGLE n 1.519 0.0190 1.519 0.0190 -8Q8 C7 C6 SINGLE n 1.536 0.0118 1.536 0.0118 -8Q8 C9 C10 DOUBLE y 1.384 0.0100 1.384 0.0100 -8Q8 C8 C9 SINGLE y 1.389 0.0100 1.389 0.0100 -8Q8 C10 C11 SINGLE y 1.406 0.0118 1.406 0.0118 -8Q8 C8 C7 SINGLE n 1.508 0.0100 1.508 0.0100 -8Q8 C12 C11 DOUBLE y 1.407 0.0100 1.407 0.0100 -8Q8 C8 C13 DOUBLE y 1.385 0.0103 1.385 0.0103 -8Q8 C13 C12 SINGLE y 1.390 0.0160 1.390 0.0160 -8Q8 C14 C12 SINGLE n 1.437 0.0100 1.437 0.0100 -8Q8 C14 C15 TRIPLE n 1.196 0.0181 1.196 0.0181 -8Q8 C15 C16 SINGLE n 1.437 0.0100 1.437 0.0100 -8Q8 C16 C26 DOUBLE y 1.393 0.0105 1.393 0.0105 -8Q8 C26 C25 SINGLE y 1.369 0.0100 1.369 0.0100 -8Q8 C16 C17 SINGLE y 1.393 0.0105 1.393 0.0105 -8Q8 C25 C19 DOUBLE y 1.387 0.0100 1.387 0.0100 -8Q8 C18 C17 DOUBLE y 1.383 0.0100 1.383 0.0100 -8Q8 C19 C18 SINGLE y 1.387 0.0100 1.387 0.0100 -8Q8 C19 C20 SINGLE n 1.510 0.0100 1.510 0.0100 -8Q8 C20 N3 SINGLE n 1.462 0.0100 1.462 0.0100 -8Q8 C24 O1 SINGLE n 1.417 0.0100 1.417 0.0100 -8Q8 N3 C23 SINGLE y 1.368 0.0100 1.368 0.0100 -8Q8 N3 C21 SINGLE y 1.366 0.0100 1.366 0.0100 -8Q8 C23 C24 SINGLE n 1.489 0.0100 1.489 0.0100 -8Q8 C23 N4 DOUBLE y 1.324 0.0100 1.324 0.0100 -8Q8 C22 C21 DOUBLE y 1.349 0.0100 1.349 0.0100 -8Q8 N4 C22 SINGLE y 1.379 0.0100 1.379 0.0100 -8Q8 C1 H1 SINGLE n 1.089 0.0100 0.974 0.0147 -8Q8 C1 H2 SINGLE n 1.089 0.0100 0.974 0.0147 -8Q8 C1 H3 SINGLE n 1.089 0.0100 0.974 0.0147 -8Q8 C7 H4 SINGLE n 1.089 0.0100 0.986 0.0200 -8Q8 C7 H5 SINGLE n 1.089 0.0100 0.986 0.0200 -8Q8 C6 H6 SINGLE n 1.089 0.0100 0.970 0.0100 -8Q8 C6 H7 SINGLE n 1.089 0.0100 0.970 0.0100 -8Q8 C5 H8 SINGLE n 1.089 0.0100 0.992 0.0100 -8Q8 C4 H9 SINGLE n 1.089 0.0100 0.987 0.0104 -8Q8 C3 H10 SINGLE n 1.089 0.0100 0.974 0.0147 -8Q8 C3 H11 SINGLE n 1.089 0.0100 0.974 0.0147 -8Q8 C3 H12 SINGLE n 1.089 0.0100 0.974 0.0147 -8Q8 N1 H13 SINGLE n 1.036 0.0160 0.888 0.0200 -8Q8 N1 H14 SINGLE n 1.036 0.0160 0.888 0.0200 -8Q8 C10 H16 SINGLE n 1.082 0.0130 0.945 0.0189 -8Q8 N2 H17 SINGLE n 1.036 0.0160 0.882 0.0200 -8Q8 C13 H19 SINGLE n 1.082 0.0130 0.944 0.0200 -8Q8 C11 H20 SINGLE n 1.082 0.0130 0.957 0.0200 -8Q8 N5 H21 SINGLE n 1.016 0.0100 0.875 0.0200 -8Q8 O3 H22 SINGLE n 0.970 0.0120 0.867 0.0200 -8Q8 C26 H23 SINGLE n 1.082 0.0130 0.941 0.0168 -8Q8 C25 H24 SINGLE n 1.082 0.0130 0.943 0.0173 -8Q8 C18 H25 SINGLE n 1.082 0.0130 0.943 0.0173 -8Q8 C17 H26 SINGLE n 1.082 0.0130 0.941 0.0168 -8Q8 C20 H27 SINGLE n 1.089 0.0100 0.982 0.0178 -8Q8 C20 H28 SINGLE n 1.089 0.0100 0.982 0.0178 -8Q8 C24 H29 SINGLE n 1.089 0.0100 0.970 0.0100 -8Q8 C24 H30 SINGLE n 1.089 0.0100 0.970 0.0100 -8Q8 O1 H31 SINGLE n 0.970 0.0120 0.866 0.0200 -8Q8 C22 H32 SINGLE n 1.082 0.0130 0.941 0.0103 -8Q8 C21 H33 SINGLE n 1.082 0.0130 0.939 0.0102 +8Q8 N5 O3 SINGLE n 1.389 0.0140 1.389 0.0140 +8Q8 O2 C27 DOUBLE n 1.227 0.0169 1.227 0.0169 +8Q8 C3 C2 SINGLE n 1.526 0.0139 1.526 0.0139 +8Q8 C27 N5 SINGLE n 1.322 0.0113 1.322 0.0113 +8Q8 C4 C27 SINGLE n 1.516 0.0159 1.516 0.0159 +8Q8 C1 C2 SINGLE n 1.526 0.0139 1.526 0.0139 +8Q8 C4 C2 SINGLE n 1.561 0.0100 1.561 0.0100 +8Q8 C2 N1 SINGLE n 1.504 0.0200 1.504 0.0200 +8Q8 C4 N2 SINGLE n 1.472 0.0135 1.472 0.0135 +8Q8 C5 N2 SINGLE n 1.456 0.0123 1.456 0.0123 +8Q8 C6 C5 SINGLE n 1.547 0.0112 1.547 0.0112 +8Q8 C5 C9 SINGLE n 1.517 0.0168 1.517 0.0168 +8Q8 C7 C6 SINGLE n 1.537 0.0100 1.537 0.0100 +8Q8 C9 C10 DOUBLE y 1.384 0.0110 1.384 0.0110 +8Q8 C8 C9 SINGLE y 1.389 0.0104 1.389 0.0104 +8Q8 C10 C11 SINGLE y 1.384 0.0100 1.384 0.0100 +8Q8 C8 C7 SINGLE n 1.508 0.0100 1.508 0.0100 +8Q8 C12 C11 DOUBLE y 1.400 0.0100 1.400 0.0100 +8Q8 C8 C13 DOUBLE y 1.385 0.0122 1.385 0.0122 +8Q8 C13 C12 SINGLE y 1.399 0.0110 1.399 0.0110 +8Q8 C14 C12 SINGLE n 1.433 0.0100 1.433 0.0100 +8Q8 C14 C15 TRIPLE n 1.196 0.0158 1.196 0.0158 +8Q8 C15 C16 SINGLE n 1.436 0.0111 1.436 0.0111 +8Q8 C16 C26 DOUBLE y 1.393 0.0121 1.393 0.0121 +8Q8 C26 C25 SINGLE y 1.372 0.0100 1.372 0.0100 +8Q8 C16 C17 SINGLE y 1.393 0.0121 1.393 0.0121 +8Q8 C25 C19 DOUBLE y 1.382 0.0125 1.382 0.0125 +8Q8 C18 C17 DOUBLE y 1.382 0.0100 1.382 0.0100 +8Q8 C19 C18 SINGLE y 1.382 0.0125 1.382 0.0125 +8Q8 C19 C20 SINGLE n 1.512 0.0100 1.512 0.0100 +8Q8 C20 N3 SINGLE n 1.460 0.0100 1.460 0.0100 +8Q8 C24 O1 SINGLE n 1.418 0.0100 1.418 0.0100 +8Q8 N3 C23 SINGLE y 1.367 0.0136 1.367 0.0136 +8Q8 N3 C21 SINGLE y 1.373 0.0100 1.373 0.0100 +8Q8 C23 C24 SINGLE n 1.491 0.0100 1.491 0.0100 +8Q8 C23 N4 DOUBLE y 1.313 0.0185 1.313 0.0185 +8Q8 C22 C21 DOUBLE y 1.349 0.0100 1.349 0.0100 +8Q8 N4 C22 SINGLE y 1.380 0.0100 1.380 0.0100 +8Q8 C1 H1 SINGLE n 1.092 0.0100 0.975 0.0146 +8Q8 C1 H2 SINGLE n 1.092 0.0100 0.975 0.0146 +8Q8 C1 H3 SINGLE n 1.092 0.0100 0.975 0.0146 +8Q8 C7 H4 SINGLE n 1.092 0.0100 0.977 0.0200 +8Q8 C7 H5 SINGLE n 1.092 0.0100 0.977 0.0200 +8Q8 C6 H6 SINGLE n 1.092 0.0100 0.968 0.0159 +8Q8 C6 H7 SINGLE n 1.092 0.0100 0.968 0.0159 +8Q8 C5 H8 SINGLE n 1.092 0.0100 0.998 0.0126 +8Q8 C4 H9 SINGLE n 1.092 0.0100 0.987 0.0200 +8Q8 C3 H10 SINGLE n 1.092 0.0100 0.975 0.0146 +8Q8 C3 H11 SINGLE n 1.092 0.0100 0.975 0.0146 +8Q8 C3 H12 SINGLE n 1.092 0.0100 0.975 0.0146 +8Q8 N1 H13 SINGLE n 1.018 0.0520 0.886 0.0200 +8Q8 N1 H14 SINGLE n 1.018 0.0520 0.886 0.0200 +8Q8 C10 H16 SINGLE n 1.085 0.0150 0.950 0.0100 +8Q8 N2 H17 SINGLE n 1.018 0.0520 0.874 0.0200 +8Q8 C13 H19 SINGLE n 1.085 0.0150 0.940 0.0186 +8Q8 C11 H20 SINGLE n 1.085 0.0150 0.945 0.0200 +8Q8 N5 H21 SINGLE n 1.013 0.0120 0.878 0.0200 +8Q8 O3 H22 SINGLE n 0.972 0.0180 0.871 0.0200 +8Q8 C26 H23 SINGLE n 1.085 0.0150 0.943 0.0163 +8Q8 C25 H24 SINGLE n 1.085 0.0150 0.944 0.0143 +8Q8 C18 H25 SINGLE n 1.085 0.0150 0.944 0.0143 +8Q8 C17 H26 SINGLE n 1.085 0.0150 0.943 0.0163 +8Q8 C20 H27 SINGLE n 1.092 0.0100 0.982 0.0192 +8Q8 C20 H28 SINGLE n 1.092 0.0100 0.982 0.0192 +8Q8 C24 H29 SINGLE n 1.092 0.0100 0.983 0.0200 +8Q8 C24 H30 SINGLE n 1.092 0.0100 0.983 0.0200 +8Q8 O1 H31 SINGLE n 0.972 0.0180 0.854 0.0200 +8Q8 C22 H32 SINGLE n 1.085 0.0150 0.953 0.0200 +8Q8 C21 H33 SINGLE n 1.085 0.0150 0.944 0.0160 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -173,125 +245,126 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8Q8 C2 C1 H1 109.555 1.50 -8Q8 C2 C1 H2 109.555 1.50 -8Q8 C2 C1 H3 109.555 1.50 -8Q8 H1 C1 H2 109.412 1.50 -8Q8 H1 C1 H3 109.412 1.50 -8Q8 H2 C1 H3 109.412 1.50 -8Q8 C9 C8 C7 110.431 1.50 -8Q8 C9 C8 C13 120.276 1.50 -8Q8 C7 C8 C13 129.293 1.78 -8Q8 C6 C7 C8 103.522 1.50 -8Q8 C6 C7 H4 111.351 1.50 -8Q8 C6 C7 H5 111.351 1.50 -8Q8 C8 C7 H4 110.984 1.50 -8Q8 C8 C7 H5 110.984 1.50 -8Q8 H4 C7 H5 108.635 1.50 -8Q8 C5 C6 C7 104.443 2.26 -8Q8 C5 C6 H6 110.802 1.50 -8Q8 C5 C6 H7 110.802 1.50 -8Q8 C7 C6 H6 110.662 1.50 -8Q8 C7 C6 H7 110.662 1.50 -8Q8 H6 C6 H7 108.877 1.50 -8Q8 N2 C5 C6 113.888 3.00 -8Q8 N2 C5 C9 114.128 1.50 -8Q8 N2 C5 H8 109.006 1.50 -8Q8 C6 C5 C9 102.338 1.56 -8Q8 C6 C5 H8 109.315 1.50 -8Q8 C9 C5 H8 109.261 1.73 -8Q8 C27 C4 C2 111.511 2.91 -8Q8 C27 C4 N2 112.134 2.59 -8Q8 C27 C4 H9 109.765 1.50 -8Q8 C2 C4 N2 111.883 2.59 -8Q8 C2 C4 H9 105.760 1.50 -8Q8 N2 C4 H9 107.936 1.50 -8Q8 C2 C3 H10 109.555 1.50 -8Q8 C2 C3 H11 109.555 1.50 -8Q8 C2 C3 H12 109.555 1.50 -8Q8 H10 C3 H11 109.412 1.50 -8Q8 H10 C3 H12 109.412 1.50 -8Q8 H11 C3 H12 109.412 1.50 -8Q8 C3 C2 C1 109.912 1.50 -8Q8 C3 C2 C4 109.998 2.10 -8Q8 C3 C2 N1 111.883 2.59 -8Q8 C1 C2 C4 109.998 2.10 -8Q8 C1 C2 N1 111.883 2.59 -8Q8 C4 C2 N1 111.883 2.59 -8Q8 C2 N1 H13 111.861 3.00 -8Q8 C2 N1 H14 111.861 3.00 -8Q8 H13 N1 H14 107.805 3.00 -8Q8 C5 C9 C10 128.938 1.50 -8Q8 C5 C9 C8 110.037 1.50 -8Q8 C10 C9 C8 121.025 1.50 -8Q8 C9 C10 C11 118.880 1.50 -8Q8 C9 C10 H16 120.679 1.50 -8Q8 C11 C10 H16 120.441 1.50 -8Q8 C12 C14 C15 180.000 3.00 -8Q8 C4 N2 C5 114.793 2.66 -8Q8 C4 N2 H17 110.942 3.00 -8Q8 C5 N2 H17 115.258 2.70 -8Q8 C8 C13 C12 119.123 1.50 -8Q8 C8 C13 H19 119.937 1.50 -8Q8 C12 C13 H19 120.941 1.50 -8Q8 C11 C12 C13 120.125 1.50 -8Q8 C11 C12 C14 120.373 1.50 -8Q8 C13 C12 C14 119.502 1.50 -8Q8 C10 C11 C12 120.572 1.50 -8Q8 C10 C11 H20 119.423 1.50 -8Q8 C12 C11 H20 120.005 1.50 -8Q8 O2 C27 N5 123.361 1.50 -8Q8 O2 C27 C4 119.964 1.50 -8Q8 N5 C27 C4 116.676 2.36 -8Q8 O3 N5 C27 120.051 1.50 -8Q8 O3 N5 H21 117.829 2.59 -8Q8 C27 N5 H21 122.120 2.48 -8Q8 N5 O3 H22 108.051 2.18 -8Q8 C14 C15 C16 177.489 1.61 -8Q8 C15 C16 C26 120.773 1.50 -8Q8 C15 C16 C17 120.773 1.50 -8Q8 C26 C16 C17 118.454 1.50 -8Q8 C16 C26 C25 120.675 1.50 -8Q8 C16 C26 H23 119.714 1.50 -8Q8 C25 C26 H23 119.611 1.50 -8Q8 C26 C25 C19 120.810 1.50 -8Q8 C26 C25 H24 119.576 1.50 -8Q8 C19 C25 H24 119.614 1.50 -8Q8 C25 C19 C18 118.576 1.50 -8Q8 C25 C19 C20 120.712 1.50 -8Q8 C18 C19 C20 120.712 1.50 -8Q8 C17 C18 C19 120.810 1.50 -8Q8 C17 C18 H25 119.576 1.50 -8Q8 C19 C18 H25 119.614 1.50 -8Q8 C16 C17 C18 120.675 1.50 -8Q8 C16 C17 H26 119.714 1.50 -8Q8 C18 C17 H26 119.611 1.50 -8Q8 C19 C20 N3 112.991 1.50 -8Q8 C19 C20 H27 109.049 1.50 -8Q8 C19 C20 H28 109.049 1.50 -8Q8 N3 C20 H27 108.720 1.50 -8Q8 N3 C20 H28 108.720 1.50 -8Q8 H27 C20 H28 107.959 1.50 -8Q8 C20 N3 C23 126.702 1.50 -8Q8 C20 N3 C21 125.898 1.55 -8Q8 C23 N3 C21 107.400 1.50 -8Q8 N3 C23 C24 124.282 1.50 -8Q8 N3 C23 N4 110.568 1.50 -8Q8 C24 C23 N4 125.150 1.50 -8Q8 O1 C24 C23 111.688 1.50 -8Q8 O1 C24 H29 109.239 1.50 -8Q8 O1 C24 H30 109.239 1.50 -8Q8 C23 C24 H29 109.684 1.50 -8Q8 C23 C24 H30 109.684 1.50 -8Q8 H29 C24 H30 108.172 1.50 -8Q8 C24 O1 H31 108.651 2.93 -8Q8 C23 N4 C22 104.963 1.50 -8Q8 C21 C22 N4 110.285 1.50 -8Q8 C21 C22 H32 125.217 1.50 -8Q8 N4 C22 H32 124.499 1.50 -8Q8 N3 C21 C22 106.781 1.50 -8Q8 N3 C21 H33 125.805 1.86 -8Q8 C22 C21 H33 127.414 1.85 +8Q8 C2 C1 H1 109.576 1.50 +8Q8 C2 C1 H2 109.576 1.50 +8Q8 C2 C1 H3 109.576 1.50 +8Q8 H1 C1 H2 109.381 1.55 +8Q8 H1 C1 H3 109.381 1.55 +8Q8 H2 C1 H3 109.381 1.55 +8Q8 C9 C8 C7 110.138 1.50 +8Q8 C9 C8 C13 120.450 1.50 +8Q8 C7 C8 C13 129.412 3.00 +8Q8 C6 C7 C8 103.413 1.50 +8Q8 C6 C7 H4 111.439 1.50 +8Q8 C6 C7 H5 111.439 1.50 +8Q8 C8 C7 H4 110.945 1.50 +8Q8 C8 C7 H5 110.945 1.50 +8Q8 H4 C7 H5 108.744 1.50 +8Q8 C5 C6 C7 106.868 1.50 +8Q8 C5 C6 H6 110.650 2.21 +8Q8 C5 C6 H7 110.650 2.21 +8Q8 C7 C6 H6 110.246 3.00 +8Q8 C7 C6 H7 110.246 3.00 +8Q8 H6 C6 H7 108.795 1.50 +8Q8 N2 C5 C6 114.699 3.00 +8Q8 N2 C5 C9 112.395 2.14 +8Q8 N2 C5 H8 109.325 3.00 +8Q8 C6 C5 C9 102.479 1.50 +8Q8 C6 C5 H8 109.108 2.08 +8Q8 C9 C5 H8 109.415 2.46 +8Q8 C27 C4 C2 111.339 3.00 +8Q8 C27 C4 N2 112.086 3.00 +8Q8 C27 C4 H9 108.120 3.00 +8Q8 C2 C4 N2 111.845 3.00 +8Q8 C2 C4 H9 105.962 3.00 +8Q8 N2 C4 H9 107.809 1.68 +8Q8 C2 C3 H10 109.576 1.50 +8Q8 C2 C3 H11 109.576 1.50 +8Q8 C2 C3 H12 109.576 1.50 +8Q8 H10 C3 H11 109.381 1.55 +8Q8 H10 C3 H12 109.381 1.55 +8Q8 H11 C3 H12 109.381 1.55 +8Q8 C3 C2 C1 109.871 1.78 +8Q8 C3 C2 C4 110.016 3.00 +8Q8 C3 C2 N1 107.277 1.50 +8Q8 C1 C2 C4 110.016 3.00 +8Q8 C1 C2 N1 107.277 1.50 +8Q8 C4 C2 N1 111.845 3.00 +8Q8 C2 N1 H13 109.043 3.00 +8Q8 C2 N1 H14 109.043 3.00 +8Q8 H13 N1 H14 107.486 3.00 +8Q8 C5 C9 C10 128.892 1.50 +8Q8 C5 C9 C8 110.175 1.50 +8Q8 C10 C9 C8 120.933 1.50 +8Q8 C9 C10 C11 119.004 1.50 +8Q8 C9 C10 H16 120.361 1.50 +8Q8 C11 C10 H16 120.635 1.50 +8Q8 C12 C14 C15 180.000 3.00 +8Q8 C4 N2 C5 114.789 3.00 +8Q8 C4 N2 H17 112.671 3.00 +8Q8 C5 N2 H17 110.291 3.00 +8Q8 C8 C13 C12 119.054 1.50 +8Q8 C8 C13 H19 120.262 1.50 +8Q8 C12 C13 H19 120.683 1.50 +8Q8 C11 C12 C13 119.529 1.50 +8Q8 C11 C12 C14 120.508 1.63 +8Q8 C13 C12 C14 119.964 1.50 +8Q8 C10 C11 C12 121.030 1.50 +8Q8 C10 C11 H20 119.403 1.50 +8Q8 C12 C11 H20 119.567 1.50 +8Q8 O2 C27 N5 123.249 1.50 +8Q8 O2 C27 C4 120.123 1.50 +8Q8 N5 C27 C4 116.628 3.00 +8Q8 O3 N5 C27 119.607 1.50 +8Q8 O3 N5 H21 117.948 3.00 +8Q8 C27 N5 H21 122.445 3.00 +8Q8 N5 O3 H22 108.689 1.73 +8Q8 C14 C15 C16 180.000 3.00 +8Q8 C15 C16 C26 120.730 1.50 +8Q8 C15 C16 C17 120.730 1.50 +8Q8 C26 C16 C17 118.539 1.50 +8Q8 C16 C26 C25 120.626 1.50 +8Q8 C16 C26 H23 119.732 1.50 +8Q8 C25 C26 H23 119.643 1.50 +8Q8 C26 C25 C19 120.781 1.50 +8Q8 C26 C25 H24 119.591 1.50 +8Q8 C19 C25 H24 119.625 1.50 +8Q8 C25 C19 C18 118.655 1.50 +8Q8 C25 C19 C20 120.672 2.12 +8Q8 C18 C19 C20 120.672 2.12 +8Q8 C17 C18 C19 120.781 1.50 +8Q8 C17 C18 H25 119.591 1.50 +8Q8 C19 C18 H25 119.625 1.50 +8Q8 C16 C17 C18 120.626 1.50 +8Q8 C16 C17 H26 119.732 1.50 +8Q8 C18 C17 H26 119.643 1.50 +8Q8 C19 C20 N3 114.395 1.83 +8Q8 C19 C20 H27 109.083 1.50 +8Q8 C19 C20 H28 109.083 1.50 +8Q8 N3 C20 H27 108.460 1.50 +8Q8 N3 C20 H28 108.460 1.50 +8Q8 H27 C20 H28 107.993 2.47 +8Q8 C20 N3 C23 127.162 1.50 +8Q8 C20 N3 C21 125.259 2.57 +8Q8 C23 N3 C21 107.579 1.50 +8Q8 N3 C23 C24 124.546 1.50 +8Q8 N3 C23 N4 110.632 1.50 +8Q8 C24 C23 N4 124.822 1.50 +8Q8 O1 C24 C23 111.612 1.50 +8Q8 O1 C24 H29 109.702 1.95 +8Q8 O1 C24 H30 109.702 1.95 +8Q8 C23 C24 H29 109.651 1.50 +8Q8 C23 C24 H30 109.651 1.50 +8Q8 H29 C24 H30 107.191 3.00 +8Q8 C24 O1 H31 108.835 1.50 +8Q8 C23 N4 C22 105.182 1.50 +8Q8 C21 C22 N4 110.353 1.50 +8Q8 C21 C22 H32 125.214 2.93 +8Q8 N4 C22 H32 124.433 1.70 +8Q8 N3 C21 C22 106.255 1.50 +8Q8 N3 C21 H33 126.220 1.83 +8Q8 C22 C21 H33 127.526 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -302,42 +375,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8Q8 sp3_sp3_30 H1 C1 C2 C3 60.000 10.0 3 -8Q8 const_sp2_sp2_9 C9 C10 C11 C12 0.000 5.0 2 -8Q8 other_tor_1 C15 C14 C12 C11 90.000 10.0 1 -8Q8 other_tor_3 C12 C14 C15 C16 180.000 10.0 1 -8Q8 const_19 C14 C12 C13 C8 180.000 10.0 2 -8Q8 const_14 C10 C11 C12 C14 180.000 10.0 2 -8Q8 sp2_sp2_3 O2 C27 N5 O3 0.000 5.0 2 -8Q8 const_53 C12 C13 C8 C9 0.000 10.0 2 -8Q8 sp2_sp3_15 C9 C8 C7 C6 0.000 10.0 6 -8Q8 const_sp2_sp2_1 C7 C8 C9 C5 0.000 5.0 2 -8Q8 other_tor_4 C14 C15 C16 C26 90.000 10.0 1 -8Q8 const_23 C15 C16 C26 C25 180.000 10.0 2 -8Q8 const_59 C15 C16 C17 C18 180.000 10.0 2 -8Q8 const_25 C19 C25 C26 C16 0.000 10.0 2 -8Q8 const_31 C20 C19 C25 C26 180.000 10.0 2 -8Q8 const_34 C17 C18 C19 C20 180.000 10.0 2 -8Q8 sp2_sp3_22 C25 C19 C20 N3 -90.000 10.0 6 -8Q8 const_37 C16 C17 C18 C19 0.000 10.0 2 -8Q8 sp2_sp3_28 C23 N3 C20 C19 -90.000 10.0 6 -8Q8 const_44 C24 C23 N3 C20 0.000 10.0 2 -8Q8 const_62 C22 C21 N3 C20 180.000 10.0 2 -8Q8 sp2_sp3_34 N3 C23 C24 O1 -90.000 10.0 6 -8Q8 const_46 C24 C23 N4 C22 180.000 10.0 2 -8Q8 sp3_sp3_10 C5 C6 C7 C8 -60.000 10.0 3 -8Q8 sp3_sp3_64 C23 C24 O1 H31 180.000 10.0 3 -8Q8 const_47 C21 C22 N4 C23 0.000 10.0 2 -8Q8 const_49 N3 C21 C22 N4 0.000 10.0 2 -8Q8 sp3_sp3_4 N2 C5 C6 C7 -60.000 10.0 3 -8Q8 sp3_sp3_58 C6 C5 N2 C4 180.000 10.0 3 -8Q8 sp2_sp3_5 C10 C9 C5 N2 -60.000 10.0 6 -8Q8 sp3_sp3_53 C27 C4 N2 C5 -60.000 10.0 3 -8Q8 sp2_sp3_9 O2 C27 C4 C2 0.000 10.0 6 -8Q8 sp3_sp3_40 C3 C2 C4 C27 60.000 10.0 3 -8Q8 sp3_sp3_25 C1 C2 C3 H10 -60.000 10.0 3 -8Q8 sp3_sp3_46 C3 C2 N1 H13 180.000 10.0 3 -8Q8 const_sp2_sp2_6 C11 C10 C9 C5 180.000 5.0 2 +8Q8 sp3_sp3_1 H1 C1 C2 C3 60.000 10.0 3 +8Q8 const_0 C9 C10 C11 C12 0.000 0.0 1 +8Q8 const_1 C14 C12 C13 C8 180.000 0.0 1 +8Q8 const_2 C10 C11 C12 C14 180.000 0.0 1 +8Q8 sp2_sp2_1 O2 C27 N5 O3 0.000 5.0 2 +8Q8 const_3 C12 C13 C8 C9 0.000 0.0 1 +8Q8 sp2_sp3_1 C9 C8 C7 C6 0.000 20.0 6 +8Q8 const_4 C7 C8 C9 C5 0.000 0.0 1 +8Q8 const_5 C15 C16 C26 C25 180.000 0.0 1 +8Q8 const_6 C15 C16 C17 C18 180.000 0.0 1 +8Q8 const_7 C19 C25 C26 C16 0.000 0.0 1 +8Q8 const_8 C20 C19 C25 C26 180.000 0.0 1 +8Q8 const_9 C17 C18 C19 C20 180.000 0.0 1 +8Q8 sp2_sp3_2 C25 C19 C20 N3 -90.000 20.0 6 +8Q8 const_10 C16 C17 C18 C19 0.000 0.0 1 +8Q8 sp2_sp3_3 C23 N3 C20 C19 -90.000 20.0 6 +8Q8 const_11 C24 C23 N3 C20 0.000 0.0 1 +8Q8 const_12 C22 C21 N3 C20 180.000 0.0 1 +8Q8 sp2_sp3_4 N3 C23 C24 O1 -90.000 20.0 6 +8Q8 const_13 C24 C23 N4 C22 180.000 0.0 1 +8Q8 sp3_sp3_2 C5 C6 C7 C8 -60.000 10.0 3 +8Q8 sp3_sp3_3 C23 C24 O1 H31 180.000 10.0 3 +8Q8 const_14 C21 C22 N4 C23 0.000 0.0 1 +8Q8 const_15 N3 C21 C22 N4 0.000 0.0 1 +8Q8 sp3_sp3_4 N2 C5 C6 C7 -60.000 10.0 3 +8Q8 sp3_sp3_5 C6 C5 N2 C4 180.000 10.0 3 +8Q8 sp2_sp3_5 C10 C9 C5 N2 -60.000 20.0 6 +8Q8 sp3_sp3_6 C27 C4 N2 C5 -60.000 10.0 3 +8Q8 sp2_sp3_6 O2 C27 C4 C2 0.000 20.0 6 +8Q8 sp3_sp3_7 C3 C2 C4 C27 60.000 10.0 3 +8Q8 sp3_sp3_8 C1 C2 C3 H10 -60.000 10.0 3 +8Q8 sp3_sp3_9 C3 C2 N1 H13 180.000 10.0 3 +8Q8 const_16 C11 C10 C9 C5 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -346,74 +417,105 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8Q8 chir_1 C5 N2 C9 C6 negative -8Q8 chir_2 C4 N2 C27 C2 positive -8Q8 chir_3 C2 N1 C4 C3 both -8Q8 chir_4 N2 C4 C5 H17 both +8Q8 chir_1 C5 N2 C9 C6 negative +8Q8 chir_2 C4 N2 C27 C2 positive +8Q8 chir_3 C2 N1 C4 C3 both +8Q8 chir_4 N2 C4 C5 H17 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8Q8 plan-1 C10 0.020 -8Q8 plan-1 C11 0.020 -8Q8 plan-1 C12 0.020 -8Q8 plan-1 C13 0.020 -8Q8 plan-1 C14 0.020 -8Q8 plan-1 C5 0.020 -8Q8 plan-1 C7 0.020 -8Q8 plan-1 C8 0.020 -8Q8 plan-1 C9 0.020 -8Q8 plan-1 H16 0.020 -8Q8 plan-1 H19 0.020 -8Q8 plan-1 H20 0.020 -8Q8 plan-2 C15 0.020 -8Q8 plan-2 C16 0.020 -8Q8 plan-2 C17 0.020 -8Q8 plan-2 C18 0.020 -8Q8 plan-2 C19 0.020 -8Q8 plan-2 C20 0.020 -8Q8 plan-2 C25 0.020 -8Q8 plan-2 C26 0.020 -8Q8 plan-2 H23 0.020 -8Q8 plan-2 H24 0.020 -8Q8 plan-2 H25 0.020 -8Q8 plan-2 H26 0.020 -8Q8 plan-3 C20 0.020 -8Q8 plan-3 C21 0.020 -8Q8 plan-3 C22 0.020 -8Q8 plan-3 C23 0.020 -8Q8 plan-3 C24 0.020 -8Q8 plan-3 H32 0.020 -8Q8 plan-3 H33 0.020 -8Q8 plan-3 N3 0.020 -8Q8 plan-3 N4 0.020 -8Q8 plan-4 C27 0.020 -8Q8 plan-4 C4 0.020 -8Q8 plan-4 N5 0.020 -8Q8 plan-4 O2 0.020 -8Q8 plan-5 C27 0.020 -8Q8 plan-5 H21 0.020 -8Q8 plan-5 N5 0.020 -8Q8 plan-5 O3 0.020 +8Q8 plan-1 C10 0.020 +8Q8 plan-1 C11 0.020 +8Q8 plan-1 C12 0.020 +8Q8 plan-1 C13 0.020 +8Q8 plan-1 C14 0.020 +8Q8 plan-1 C5 0.020 +8Q8 plan-1 C7 0.020 +8Q8 plan-1 C8 0.020 +8Q8 plan-1 C9 0.020 +8Q8 plan-1 H16 0.020 +8Q8 plan-1 H19 0.020 +8Q8 plan-1 H20 0.020 +8Q8 plan-2 C15 0.020 +8Q8 plan-2 C16 0.020 +8Q8 plan-2 C17 0.020 +8Q8 plan-2 C18 0.020 +8Q8 plan-2 C19 0.020 +8Q8 plan-2 C20 0.020 +8Q8 plan-2 C25 0.020 +8Q8 plan-2 C26 0.020 +8Q8 plan-2 H23 0.020 +8Q8 plan-2 H24 0.020 +8Q8 plan-2 H25 0.020 +8Q8 plan-2 H26 0.020 +8Q8 plan-3 C20 0.020 +8Q8 plan-3 C21 0.020 +8Q8 plan-3 C22 0.020 +8Q8 plan-3 C23 0.020 +8Q8 plan-3 C24 0.020 +8Q8 plan-3 H32 0.020 +8Q8 plan-3 H33 0.020 +8Q8 plan-3 N3 0.020 +8Q8 plan-3 N4 0.020 +8Q8 plan-4 C27 0.020 +8Q8 plan-4 C4 0.020 +8Q8 plan-4 N5 0.020 +8Q8 plan-4 O2 0.020 +8Q8 plan-5 C27 0.020 +8Q8 plan-5 H21 0.020 +8Q8 plan-5 N5 0.020 +8Q8 plan-5 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8Q8 ring-1 C8 YES +8Q8 ring-1 C9 YES +8Q8 ring-1 C10 YES +8Q8 ring-1 C13 YES +8Q8 ring-1 C12 YES +8Q8 ring-1 C11 YES +8Q8 ring-2 C8 NO +8Q8 ring-2 C7 NO +8Q8 ring-2 C6 NO +8Q8 ring-2 C5 NO +8Q8 ring-2 C9 NO +8Q8 ring-3 C16 YES +8Q8 ring-3 C26 YES +8Q8 ring-3 C25 YES +8Q8 ring-3 C19 YES +8Q8 ring-3 C18 YES +8Q8 ring-3 C17 YES +8Q8 ring-4 N3 YES +8Q8 ring-4 C23 YES +8Q8 ring-4 N4 YES +8Q8 ring-4 C22 YES +8Q8 ring-4 C21 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8Q8 InChI InChI 1.03 InChI=1S/C27H31N5O3/c1-27(2,28)25(26(34)31-35)30-23-12-10-21-15-19(9-11-22(21)23)6-3-18-4-7-20(8-5-18)16-32-14-13-29-24(32)17-33/h4-5,7-9,11,13-15,23,25,30,33,35H,10,12,16-17,28H2,1-2H3,(H,31,34)/t23-,25-/m1/s1 -8Q8 InChIKey InChI 1.03 HMFUASPGNDZNJF-ILBGXUMGSA-N -8Q8 SMILES_CANONICAL CACTVS 3.385 CC(C)(N)[C@H](N[C@@H]1CCc2cc(ccc12)C#Cc3ccc(Cn4ccnc4CO)cc3)C(=O)NO -8Q8 SMILES CACTVS 3.385 CC(C)(N)[CH](N[CH]1CCc2cc(ccc12)C#Cc3ccc(Cn4ccnc4CO)cc3)C(=O)NO -8Q8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC(C)([C@@H](C(=O)NO)N[C@@H]1CCc2c1ccc(c2)C#Cc3ccc(cc3)Cn4ccnc4CO)N -8Q8 SMILES "OpenEye OEToolkits" 2.0.6 CC(C)(C(C(=O)NO)NC1CCc2c1ccc(c2)C#Cc3ccc(cc3)Cn4ccnc4CO)N +8Q8 InChI InChI 1.03 "InChI=1S/C27H31N5O3/c1-27(2,28)25(26(34)31-35)30-23-12-10-21-15-19(9-11-22(21)23)6-3-18-4-7-20(8-5-18)16-32-14-13-29-24(32)17-33/h4-5,7-9,11,13-15,23,25,30,33,35H,10,12,16-17,28H2,1-2H3,(H,31,34)/t23-,25-/m1/s1" +8Q8 InChIKey InChI 1.03 HMFUASPGNDZNJF-ILBGXUMGSA-N +8Q8 SMILES_CANONICAL CACTVS 3.385 "CC(C)(N)[C@H](N[C@@H]1CCc2cc(ccc12)C#Cc3ccc(Cn4ccnc4CO)cc3)C(=O)NO" +8Q8 SMILES CACTVS 3.385 "CC(C)(N)[CH](N[CH]1CCc2cc(ccc12)C#Cc3ccc(Cn4ccnc4CO)cc3)C(=O)NO" +8Q8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)([C@@H](C(=O)NO)N[C@@H]1CCc2c1ccc(c2)C#Cc3ccc(cc3)Cn4ccnc4CO)N" +8Q8 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C(C(=O)NO)NC1CCc2c1ccc(c2)C#Cc3ccc(cc3)Cn4ccnc4CO)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8Q8 acedrg 243 "dictionary generator" -8Q8 acedrg_database 11 "data source" -8Q8 rdkit 2017.03.2 "Chemoinformatics tool" -8Q8 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8Q8 acedrg 326 "dictionary generator" +8Q8 acedrg_database 12 "data source" +8Q8 rdkit 2023.03.3 "Chemoinformatics tool" +8Q8 servalcat 0.4.120 'optimization tool' diff --git a/8/8QE.cif b/8/8QE.cif index e0fc320c7..054feaacd 100644 --- a/8/8QE.cif +++ b/8/8QE.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,118 +7,169 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8QE 8QE 4-[[4-azanyl-6-(~{tert}-butylamino)-5-cyano-pyridin-2-yl]amino]benzamide NON-POLYMER 44 24 . -# +8QE 8QE "4-[[4-azanyl-6-(~{tert}-butylamino)-5-cyano-pyridin-2-yl]amino]benzamide" NON-POLYMER 44 24 . + data_comp_8QE -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8QE C1 C CR6 0 1.774 36.741 49.088 -8QE C2 C CR16 0 0.767 34.550 49.206 -8QE C4 C CR6 0 0.998 34.353 47.841 -8QE C6 C CR16 0 1.618 35.371 47.107 -8QE C8 C CR6 0 -0.146 33.008 46.054 -8QE C11 C CR6 0 -1.645 32.775 43.745 -8QE C13 C CR6 0 -1.598 33.992 44.511 -8QE C15 C CSP 0 -2.436 32.683 42.543 -8QE N24 N NSP 0 -3.032 32.616 41.564 -8QE C9 C CR6 0 -0.892 31.667 44.191 -8QE N14 N NH2 0 -0.890 30.480 43.501 -8QE C10 C CR16 0 -0.140 31.794 45.354 -8QE N16 N NH1 0 -2.305 35.089 44.139 -8QE C17 C CT 0 -1.760 36.478 44.058 -8QE C20 C CH3 0 -1.863 37.115 45.441 -8QE C19 C CH3 0 -2.625 37.266 43.078 -8QE C18 C CH3 0 -0.311 36.506 43.575 -8QE N12 N NRD6 0 -0.869 34.065 45.640 -8QE N7 N NH1 0 0.597 33.156 47.210 -8QE C3 C CR16 0 1.153 35.729 49.816 -8QE C5 C CR16 0 1.995 36.548 47.726 -8QE C21 C C 0 2.181 38.013 49.757 -8QE O22 O O 0 1.361 38.622 50.462 -8QE N23 N NH2 0 3.417 38.460 49.571 -8QE H1 H H 0 0.350 33.873 49.711 -8QE H2 H H 0 1.773 35.253 46.186 -8QE H3 H H 0 -1.207 29.756 43.881 -8QE H4 H H 0 -0.572 30.451 42.685 -8QE H5 H H 0 0.368 31.063 45.665 -8QE H6 H H 0 -3.160 34.987 43.951 -8QE H7 H H 0 -2.726 36.896 45.836 -8QE H8 H H 0 -1.780 38.083 45.361 -8QE H9 H H 0 -1.151 36.777 46.014 -8QE H10 H H 0 -2.299 38.182 43.021 -8QE H11 H H 0 -3.548 37.270 43.389 -8QE H12 H H 0 -2.581 36.851 42.198 -8QE H13 H H 0 -0.220 35.941 42.787 -8QE H14 H H 0 0.279 36.178 44.277 -8QE H15 H H 0 -0.062 37.420 43.347 -8QE H16 H H 0 0.853 32.413 47.608 -8QE H17 H H 0 0.994 35.846 50.736 -8QE H18 H H 0 2.413 37.222 47.219 -8QE H19 H H 0 3.674 39.225 49.950 -8QE H20 H H 0 4.005 38.005 49.078 +8QE C1 C1 C CR6 0 2.226 36.662 49.196 +8QE C2 C2 C CR16 0 1.426 34.377 49.162 +8QE C4 C3 C CR6 0 1.064 34.482 47.818 +8QE C6 C4 C CR16 0 1.275 35.707 47.185 +8QE C8 C5 C CR6 0 -0.262 33.134 46.022 +8QE C11 C6 C CR6 0 -1.686 32.641 43.722 +8QE C13 C7 C CR6 0 -1.463 33.973 44.192 +8QE C15 C8 C CSP 0 -2.435 32.394 42.523 +8QE N24 N1 N NSP 0 -3.032 32.198 41.569 +8QE C9 C9 C CR6 0 -1.176 31.548 44.443 +8QE N14 N2 N NH2 0 -1.370 30.243 44.031 +8QE C10 C10 C CR16 0 -0.454 31.814 45.604 +8QE N16 N3 N NH1 0 -1.954 35.041 43.496 +8QE C17 C11 C CT 0 -1.913 36.513 43.781 +8QE C20 C12 C CH3 0 -2.538 36.836 45.148 +8QE C19 C13 C CH3 0 -2.751 37.192 42.687 +8QE C18 C14 C CH3 0 -0.471 37.030 43.703 +8QE N12 N4 N N20 0 -0.748 34.169 45.316 +8QE N7 N5 N NH1 0 0.468 33.361 47.186 +8QE C3 C15 C CR16 0 1.998 35.440 49.829 +8QE C5 C16 C CR16 0 1.855 36.763 47.855 +8QE C21 C17 C C 0 2.858 37.776 49.995 +8QE O22 O1 O O 0 3.090 37.609 51.203 +8QE N23 N6 N NH2 0 3.149 38.940 49.415 +8QE H1 H1 H H 0 1.285 33.565 49.619 +8QE H2 H2 H H 0 1.047 35.805 46.284 +8QE H3 H3 H H 0 -1.037 29.578 44.507 +8QE H4 H4 H H 0 -1.818 30.040 43.304 +8QE H5 H5 H H 0 -0.097 31.094 46.110 +8QE H6 H6 H H 0 -2.350 34.847 42.752 +8QE H7 H7 H H 0 -3.431 36.450 45.198 +8QE H8 H8 H H 0 -2.599 37.801 45.268 +8QE H9 H9 H H 0 -1.991 36.462 45.859 +8QE H10 H10 H H 0 -2.773 38.156 42.830 +8QE H11 H11 H H 0 -3.661 36.844 42.707 +8QE H12 H12 H H 0 -2.363 37.008 41.813 +8QE H13 H13 H H 0 0.065 36.613 44.394 +8QE H14 H14 H H 0 -0.454 37.997 43.825 +8QE H15 H15 H H 0 -0.091 36.810 42.834 +8QE H16 H16 H H 0 0.597 32.621 47.650 +8QE H17 H17 H H 0 2.236 35.329 50.732 +8QE H18 H18 H H 0 1.990 37.568 47.390 +8QE H19 H19 H H 0 3.490 39.591 49.916 +8QE H20 H20 H H 0 3.039 39.108 48.554 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8QE C1 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +8QE C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +8QE C4 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,2|H<1>} +8QE C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +8QE C8 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[6a]H){1|C<3>,2|N<3>} +8QE C11 C[6a](C[6a]C[6a]N)(C[6a]N[6a]N)(CN){1|C<3>,1|H<1>} +8QE C13 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NCH){1|C<3>,2|N<3>} +8QE C15 C(C[6a]C[6a]2)(N) +8QE N24 N(CC[6a]) +8QE C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHH){1|N<2>,2|N<3>} +8QE N14 N(C[6a]C[6a]2)(H)2 +8QE C10 C[6a](C[6a]C[6a]N)(C[6a]N[6a]N)(H){1|C<2>,1|C<3>} +8QE N16 N(C[6a]C[6a]N[6a])(CC3)(H) +8QE C17 C(NC[6a]H)(CH3)3 +8QE C20 C(CCCN)(H)3 +8QE C19 C(CCCN)(H)3 +8QE C18 C(CCCN)(H)3 +8QE N12 N[6a](C[6a]C[6a]N)2{1|C<2>,1|C<3>,1|H<1>} +8QE N7 N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(H) +8QE C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +8QE C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +8QE C21 C(C[6a]C[6a]2)(NHH)(O) +8QE O22 O(CC[6a]N) +8QE N23 N(CC[6a]O)(H)2 +8QE H1 H(C[6a]C[6a]2) +8QE H2 H(C[6a]C[6a]2) +8QE H3 H(NC[6a]H) +8QE H4 H(NC[6a]H) +8QE H5 H(C[6a]C[6a]2) +8QE H6 H(NC[6a]C) +8QE H7 H(CCHH) +8QE H8 H(CCHH) +8QE H9 H(CCHH) +8QE H10 H(CCHH) +8QE H11 H(CCHH) +8QE H12 H(CCHH) +8QE H13 H(CCHH) +8QE H14 H(CCHH) +8QE H15 H(CCHH) +8QE H16 H(NC[6a]2) +8QE H17 H(C[6a]C[6a]2) +8QE H18 H(C[6a]C[6a]2) +8QE H19 H(NCH) +8QE H20 H(NCH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8QE C15 N24 TRIPLE n 1.149 0.0200 1.149 0.0200 -8QE C11 C15 SINGLE n 1.440 0.0102 1.440 0.0102 -8QE C17 C19 SINGLE n 1.525 0.0104 1.525 0.0104 -8QE N16 C17 SINGLE n 1.484 0.0123 1.484 0.0123 -8QE C13 N16 SINGLE n 1.344 0.0157 1.344 0.0157 -8QE C11 C13 DOUBLE y 1.433 0.0100 1.433 0.0100 -8QE C11 C9 SINGLE y 1.407 0.0100 1.407 0.0100 -8QE C9 N14 SINGLE n 1.370 0.0200 1.370 0.0200 -8QE C17 C18 SINGLE n 1.525 0.0104 1.525 0.0104 -8QE C17 C20 SINGLE n 1.525 0.0104 1.525 0.0104 -8QE C13 N12 SINGLE y 1.341 0.0100 1.341 0.0100 -8QE C9 C10 DOUBLE y 1.385 0.0135 1.385 0.0135 -8QE C8 N12 DOUBLE y 1.341 0.0100 1.341 0.0100 -8QE C8 C10 SINGLE y 1.397 0.0100 1.397 0.0100 -8QE C8 N7 SINGLE n 1.377 0.0140 1.377 0.0140 -8QE C4 N7 SINGLE n 1.409 0.0100 1.409 0.0100 -8QE C4 C6 DOUBLE y 1.394 0.0111 1.394 0.0111 -8QE C6 C5 SINGLE y 1.379 0.0100 1.379 0.0100 -8QE C2 C4 SINGLE y 1.394 0.0111 1.394 0.0111 -8QE C1 C5 DOUBLE y 1.390 0.0100 1.390 0.0100 -8QE C2 C3 DOUBLE y 1.379 0.0100 1.379 0.0100 -8QE C1 C3 SINGLE y 1.390 0.0100 1.390 0.0100 -8QE C1 C21 SINGLE n 1.492 0.0100 1.492 0.0100 -8QE C21 N23 SINGLE n 1.326 0.0100 1.326 0.0100 -8QE C21 O22 DOUBLE n 1.241 0.0105 1.241 0.0105 -8QE C2 H1 SINGLE n 1.082 0.0130 0.942 0.0198 -8QE C6 H2 SINGLE n 1.082 0.0130 0.942 0.0198 -8QE N14 H3 SINGLE n 1.016 0.0100 0.877 0.0200 -8QE N14 H4 SINGLE n 1.016 0.0100 0.877 0.0200 -8QE C10 H5 SINGLE n 1.082 0.0130 0.943 0.0168 -8QE N16 H6 SINGLE n 1.016 0.0100 0.880 0.0200 -8QE C20 H7 SINGLE n 1.089 0.0100 0.974 0.0147 -8QE C20 H8 SINGLE n 1.089 0.0100 0.974 0.0147 -8QE C20 H9 SINGLE n 1.089 0.0100 0.974 0.0147 -8QE C19 H10 SINGLE n 1.089 0.0100 0.974 0.0147 -8QE C19 H11 SINGLE n 1.089 0.0100 0.974 0.0147 -8QE C19 H12 SINGLE n 1.089 0.0100 0.974 0.0147 -8QE C18 H13 SINGLE n 1.089 0.0100 0.974 0.0147 -8QE C18 H14 SINGLE n 1.089 0.0100 0.974 0.0147 -8QE C18 H15 SINGLE n 1.089 0.0100 0.974 0.0147 -8QE N7 H16 SINGLE n 1.016 0.0100 0.880 0.0200 -8QE C3 H17 SINGLE n 1.082 0.0130 0.941 0.0168 -8QE C5 H18 SINGLE n 1.082 0.0130 0.941 0.0168 -8QE N23 H19 SINGLE n 1.016 0.0100 0.891 0.0200 -8QE N23 H20 SINGLE n 1.016 0.0100 0.891 0.0200 +8QE C15 N24 TRIPLE n 1.143 0.0104 1.143 0.0104 +8QE C11 C15 SINGLE n 1.433 0.0100 1.433 0.0100 +8QE C17 C19 SINGLE n 1.524 0.0107 1.524 0.0107 +8QE N16 C17 SINGLE n 1.479 0.0122 1.479 0.0122 +8QE C13 N16 SINGLE n 1.350 0.0100 1.350 0.0100 +8QE C11 C13 DOUBLE y 1.418 0.0136 1.418 0.0136 +8QE C11 C9 SINGLE y 1.402 0.0128 1.402 0.0128 +8QE C9 N14 SINGLE n 1.367 0.0189 1.367 0.0189 +8QE C17 C18 SINGLE n 1.524 0.0107 1.524 0.0107 +8QE C17 C20 SINGLE n 1.524 0.0107 1.524 0.0107 +8QE C13 N12 SINGLE y 1.339 0.0117 1.339 0.0117 +8QE C9 C10 DOUBLE y 1.397 0.0163 1.397 0.0163 +8QE C8 N12 DOUBLE y 1.341 0.0100 1.341 0.0100 +8QE C8 C10 SINGLE y 1.394 0.0160 1.394 0.0160 +8QE C8 N7 SINGLE n 1.375 0.0138 1.375 0.0138 +8QE C4 N7 SINGLE n 1.410 0.0100 1.410 0.0100 +8QE C4 C6 DOUBLE y 1.394 0.0101 1.394 0.0101 +8QE C6 C5 SINGLE y 1.379 0.0100 1.379 0.0100 +8QE C2 C4 SINGLE y 1.394 0.0101 1.394 0.0101 +8QE C1 C5 DOUBLE y 1.391 0.0100 1.391 0.0100 +8QE C2 C3 DOUBLE y 1.379 0.0100 1.379 0.0100 +8QE C1 C3 SINGLE y 1.391 0.0100 1.391 0.0100 +8QE C1 C21 SINGLE n 1.493 0.0112 1.493 0.0112 +8QE C21 N23 SINGLE n 1.327 0.0100 1.327 0.0100 +8QE C21 O22 DOUBLE n 1.240 0.0103 1.240 0.0103 +8QE C2 H1 SINGLE n 1.085 0.0150 0.942 0.0189 +8QE C6 H2 SINGLE n 1.085 0.0150 0.942 0.0189 +8QE N14 H3 SINGLE n 1.013 0.0120 0.880 0.0200 +8QE N14 H4 SINGLE n 1.013 0.0120 0.880 0.0200 +8QE C10 H5 SINGLE n 1.085 0.0150 0.950 0.0100 +8QE N16 H6 SINGLE n 1.013 0.0120 0.867 0.0200 +8QE C20 H7 SINGLE n 1.092 0.0100 0.972 0.0176 +8QE C20 H8 SINGLE n 1.092 0.0100 0.972 0.0176 +8QE C20 H9 SINGLE n 1.092 0.0100 0.972 0.0176 +8QE C19 H10 SINGLE n 1.092 0.0100 0.972 0.0176 +8QE C19 H11 SINGLE n 1.092 0.0100 0.972 0.0176 +8QE C19 H12 SINGLE n 1.092 0.0100 0.972 0.0176 +8QE C18 H13 SINGLE n 1.092 0.0100 0.972 0.0176 +8QE C18 H14 SINGLE n 1.092 0.0100 0.972 0.0176 +8QE C18 H15 SINGLE n 1.092 0.0100 0.972 0.0176 +8QE N7 H16 SINGLE n 1.013 0.0120 0.879 0.0200 +8QE C3 H17 SINGLE n 1.085 0.0150 0.942 0.0169 +8QE C5 H18 SINGLE n 1.085 0.0150 0.942 0.0169 +8QE N23 H19 SINGLE n 1.013 0.0120 0.889 0.0200 +8QE N23 H20 SINGLE n 1.013 0.0120 0.889 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -127,80 +177,81 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8QE C5 C1 C3 119.015 1.50 -8QE C5 C1 C21 120.493 2.37 -8QE C3 C1 C21 120.493 2.37 -8QE C4 C2 C3 120.220 1.50 -8QE C4 C2 H1 119.731 1.50 -8QE C3 C2 H1 120.049 1.50 -8QE N7 C4 C6 120.563 3.00 -8QE N7 C4 C2 120.563 3.00 -8QE C6 C4 C2 118.874 1.50 -8QE C4 C6 C5 120.220 1.50 -8QE C4 C6 H2 119.731 1.50 -8QE C5 C6 H2 120.049 1.50 -8QE N12 C8 C10 121.905 1.50 -8QE N12 C8 N7 118.099 1.90 -8QE C10 C8 N7 119.996 2.89 -8QE C15 C11 C13 120.178 2.02 -8QE C15 C11 C9 120.262 2.08 -8QE C13 C11 C9 119.560 1.50 -8QE N16 C13 C11 120.631 1.50 -8QE N16 C13 N12 118.352 1.87 -8QE C11 C13 N12 121.017 1.50 -8QE N24 C15 C11 177.968 1.50 -8QE C11 C9 N14 120.774 1.50 -8QE C11 C9 C10 119.190 1.58 -8QE N14 C9 C10 120.035 1.50 -8QE C9 N14 H3 119.767 1.50 -8QE C9 N14 H4 119.767 1.50 -8QE H3 N14 H4 120.467 3.00 -8QE C9 C10 C8 119.814 1.50 -8QE C9 C10 H5 119.662 1.50 -8QE C8 C10 H5 120.524 1.50 -8QE C17 N16 C13 122.488 2.30 -8QE C17 N16 H6 118.538 2.25 -8QE C13 N16 H6 118.974 1.50 -8QE C19 C17 N16 108.602 2.70 -8QE C19 C17 C18 109.858 1.50 -8QE C19 C17 C20 109.858 1.50 -8QE N16 C17 C18 108.602 2.70 -8QE N16 C17 C20 108.602 2.70 -8QE C18 C17 C20 109.858 1.50 -8QE C17 C20 H7 109.471 1.50 -8QE C17 C20 H8 109.471 1.50 -8QE C17 C20 H9 109.471 1.50 -8QE H7 C20 H8 109.412 1.50 -8QE H7 C20 H9 109.412 1.50 -8QE H8 C20 H9 109.412 1.50 -8QE C17 C19 H10 109.471 1.50 -8QE C17 C19 H11 109.471 1.50 -8QE C17 C19 H12 109.471 1.50 -8QE H10 C19 H11 109.412 1.50 -8QE H10 C19 H12 109.412 1.50 -8QE H11 C19 H12 109.412 1.50 -8QE C17 C18 H13 109.471 1.50 -8QE C17 C18 H14 109.471 1.50 -8QE C17 C18 H15 109.471 1.50 -8QE H13 C18 H14 109.412 1.50 -8QE H13 C18 H15 109.412 1.50 -8QE H14 C18 H15 109.412 1.50 -8QE C13 N12 C8 118.514 1.50 -8QE C8 N7 C4 128.211 2.93 -8QE C8 N7 H16 116.013 2.55 -8QE C4 N7 H16 115.776 2.63 -8QE C2 C3 C1 120.836 1.50 -8QE C2 C3 H17 119.367 1.50 -8QE C1 C3 H17 119.798 1.50 -8QE C6 C5 C1 120.836 1.50 -8QE C6 C5 H18 119.367 1.50 -8QE C1 C5 H18 119.798 1.50 -8QE C1 C21 N23 118.026 1.50 -8QE C1 C21 O22 119.820 1.50 -8QE N23 C21 O22 122.155 1.50 -8QE C21 N23 H19 120.236 2.75 -8QE C21 N23 H20 120.236 2.75 -8QE H19 N23 H20 119.529 2.83 +8QE C5 C1 C3 118.994 1.50 +8QE C5 C1 C21 120.503 3.00 +8QE C3 C1 C21 120.503 3.00 +8QE C4 C2 C3 120.294 1.50 +8QE C4 C2 H1 119.711 1.50 +8QE C3 C2 H1 119.995 1.50 +8QE N7 C4 C6 120.585 3.00 +8QE N7 C4 C2 120.585 3.00 +8QE C6 C4 C2 118.829 1.50 +8QE C4 C6 C5 120.294 1.50 +8QE C4 C6 H2 119.711 1.50 +8QE C5 C6 H2 119.995 1.50 +8QE N12 C8 C10 121.911 1.50 +8QE N12 C8 N7 117.424 3.00 +8QE C10 C8 N7 120.665 3.00 +8QE C15 C11 C13 120.146 3.00 +8QE C15 C11 C9 119.913 3.00 +8QE C13 C11 C9 119.942 1.50 +8QE N16 C13 C11 121.531 1.50 +8QE N16 C13 N12 117.563 3.00 +8QE C11 C13 N12 120.907 1.50 +8QE N24 C15 C11 180.000 3.00 +8QE C11 C9 N14 120.717 1.50 +8QE C11 C9 C10 118.732 2.44 +8QE N14 C9 C10 120.551 1.50 +8QE C9 N14 H3 119.992 3.00 +8QE C9 N14 H4 119.992 3.00 +8QE H3 N14 H4 120.017 3.00 +8QE C9 C10 C8 119.774 1.50 +8QE C9 C10 H5 120.001 1.50 +8QE C8 C10 H5 120.225 1.50 +8QE C17 N16 C13 126.236 1.50 +8QE C17 N16 H6 116.121 3.00 +8QE C13 N16 H6 117.644 3.00 +8QE C19 C17 N16 108.690 2.92 +8QE C19 C17 C18 109.835 1.76 +8QE C19 C17 C20 109.835 1.76 +8QE N16 C17 C18 108.690 2.92 +8QE N16 C17 C20 108.690 2.92 +8QE C18 C17 C20 109.835 1.76 +8QE C17 C20 H7 109.476 1.50 +8QE C17 C20 H8 109.476 1.50 +8QE C17 C20 H9 109.476 1.50 +8QE H7 C20 H8 109.381 1.55 +8QE H7 C20 H9 109.381 1.55 +8QE H8 C20 H9 109.381 1.55 +8QE C17 C19 H10 109.476 1.50 +8QE C17 C19 H11 109.476 1.50 +8QE C17 C19 H12 109.476 1.50 +8QE H10 C19 H11 109.381 1.55 +8QE H10 C19 H12 109.381 1.55 +8QE H11 C19 H12 109.381 1.55 +8QE C17 C18 H13 109.476 1.50 +8QE C17 C18 H14 109.476 1.50 +8QE C17 C18 H15 109.476 1.50 +8QE H13 C18 H14 109.381 1.55 +8QE H13 C18 H15 109.381 1.55 +8QE H14 C18 H15 109.381 1.55 +8QE C13 N12 C8 118.736 1.50 +8QE C8 N7 C4 128.229 3.00 +8QE C8 N7 H16 116.046 3.00 +8QE C4 N7 H16 115.725 3.00 +8QE C2 C3 C1 120.794 1.50 +8QE C2 C3 H17 119.388 1.50 +8QE C1 C3 H17 119.818 1.50 +8QE C6 C5 C1 120.794 1.50 +8QE C6 C5 H18 119.388 1.50 +8QE C1 C5 H18 119.818 1.50 +8QE C1 C21 N23 117.945 1.50 +8QE C1 C21 O22 119.706 1.50 +8QE N23 C21 O22 122.350 1.50 +8QE C21 N23 H19 120.142 3.00 +8QE C21 N23 H20 120.142 3.00 +8QE H19 N23 H20 119.717 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -211,29 +262,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8QE const_43 C21 C1 C3 C2 180.000 10.0 2 -8QE const_19 C21 C1 C5 C6 180.000 10.0 2 -8QE sp2_sp2_17 C5 C1 C21 N23 180.000 5.0 2 -8QE sp2_sp3_2 C13 N16 C17 C19 120.000 10.0 6 -8QE sp3_sp3_22 C19 C17 C20 H7 60.000 10.0 3 -8QE sp3_sp3_1 N16 C17 C19 H10 180.000 10.0 3 -8QE sp3_sp3_10 C19 C17 C18 H13 180.000 10.0 3 -8QE const_33 C4 C2 C3 C1 0.000 10.0 2 -8QE const_30 C3 C2 C4 N7 180.000 10.0 2 -8QE sp2_sp2_23 O22 C21 N23 H19 0.000 5.0 2 -8QE sp2_sp2_13 C6 C4 N7 C8 180.000 5.0 2 -8QE const_27 N7 C4 C6 C5 180.000 10.0 2 -8QE const_21 C1 C5 C6 C4 0.000 10.0 2 -8QE const_38 C9 C10 C8 N7 180.000 10.0 2 -8QE const_sp2_sp2_2 N7 C8 N12 C13 180.000 5.0 2 -8QE sp2_sp2_11 N12 C8 N7 C4 0.000 5.0 2 -8QE const_sp2_sp2_8 C15 C11 C13 N16 0.000 5.0 2 -8QE other_tor_1 N24 C15 C11 C13 90.000 10.0 1 -8QE const_12 C15 C11 C9 N14 0.000 10.0 2 -8QE sp2_sp2_1 C11 C13 N16 C17 180.000 5.0 2 -8QE const_sp2_sp2_4 N16 C13 N12 C8 180.000 5.0 2 -8QE sp2_sp2_5 C11 C9 N14 H3 180.000 5.0 2 -8QE const_14 C8 C10 C9 N14 180.000 10.0 2 +8QE const_0 C21 C1 C3 C2 180.000 0.0 1 +8QE const_1 C21 C1 C5 C6 180.000 0.0 1 +8QE sp2_sp2_1 C5 C1 C21 N23 180.000 5.0 2 +8QE sp2_sp3_1 C13 N16 C17 C19 120.000 20.0 6 +8QE sp3_sp3_1 C19 C17 C20 H7 60.000 10.0 3 +8QE sp3_sp3_2 N16 C17 C19 H10 180.000 10.0 3 +8QE sp3_sp3_3 C19 C17 C18 H13 180.000 10.0 3 +8QE const_2 C4 C2 C3 C1 0.000 0.0 1 +8QE const_3 C3 C2 C4 N7 180.000 0.0 1 +8QE sp2_sp2_2 O22 C21 N23 H19 0.000 5.0 2 +8QE sp2_sp2_3 C6 C4 N7 C8 180.000 5.0 2 +8QE const_4 N7 C4 C6 C5 180.000 0.0 1 +8QE const_5 C1 C5 C6 C4 0.000 0.0 1 +8QE const_6 C9 C10 C8 N7 180.000 0.0 1 +8QE const_7 N7 C8 N12 C13 180.000 0.0 1 +8QE sp2_sp2_4 N12 C8 N7 C4 0.000 5.0 2 +8QE const_8 C15 C11 C13 N16 0.000 0.0 1 +8QE const_9 C15 C11 C9 N14 0.000 0.0 1 +8QE sp2_sp2_5 C11 C13 N16 C17 180.000 5.0 2 +8QE const_10 N16 C13 N12 C8 180.000 0.0 1 +8QE sp2_sp2_6 C11 C9 N14 H3 180.000 5.0 2 +8QE const_11 C8 C10 C9 N14 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -242,73 +293,94 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8QE chir_1 C17 N16 C19 C18 both +8QE chir_1 C17 N16 C19 C18 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8QE plan-1 C1 0.020 -8QE plan-1 C2 0.020 -8QE plan-1 C21 0.020 -8QE plan-1 C3 0.020 -8QE plan-1 C4 0.020 -8QE plan-1 C5 0.020 -8QE plan-1 C6 0.020 -8QE plan-1 H1 0.020 -8QE plan-1 H17 0.020 -8QE plan-1 H18 0.020 -8QE plan-1 H2 0.020 -8QE plan-1 N7 0.020 -8QE plan-2 C10 0.020 -8QE plan-2 C11 0.020 -8QE plan-2 C13 0.020 -8QE plan-2 C15 0.020 -8QE plan-2 C8 0.020 -8QE plan-2 C9 0.020 -8QE plan-2 H5 0.020 -8QE plan-2 N12 0.020 -8QE plan-2 N14 0.020 -8QE plan-2 N16 0.020 -8QE plan-2 N7 0.020 -8QE plan-3 C9 0.020 -8QE plan-3 H3 0.020 -8QE plan-3 H4 0.020 -8QE plan-3 N14 0.020 -8QE plan-4 C13 0.020 -8QE plan-4 C17 0.020 -8QE plan-4 H6 0.020 -8QE plan-4 N16 0.020 -8QE plan-5 C4 0.020 -8QE plan-5 C8 0.020 -8QE plan-5 H16 0.020 -8QE plan-5 N7 0.020 -8QE plan-6 C1 0.020 -8QE plan-6 C21 0.020 -8QE plan-6 N23 0.020 -8QE plan-6 O22 0.020 -8QE plan-7 C21 0.020 -8QE plan-7 H19 0.020 -8QE plan-7 H20 0.020 -8QE plan-7 N23 0.020 +8QE plan-1 C1 0.020 +8QE plan-1 C2 0.020 +8QE plan-1 C21 0.020 +8QE plan-1 C3 0.020 +8QE plan-1 C4 0.020 +8QE plan-1 C5 0.020 +8QE plan-1 C6 0.020 +8QE plan-1 H1 0.020 +8QE plan-1 H17 0.020 +8QE plan-1 H18 0.020 +8QE plan-1 H2 0.020 +8QE plan-1 N7 0.020 +8QE plan-2 C10 0.020 +8QE plan-2 C11 0.020 +8QE plan-2 C13 0.020 +8QE plan-2 C15 0.020 +8QE plan-2 C8 0.020 +8QE plan-2 C9 0.020 +8QE plan-2 H5 0.020 +8QE plan-2 N12 0.020 +8QE plan-2 N14 0.020 +8QE plan-2 N16 0.020 +8QE plan-2 N7 0.020 +8QE plan-3 C9 0.020 +8QE plan-3 H3 0.020 +8QE plan-3 H4 0.020 +8QE plan-3 N14 0.020 +8QE plan-4 C13 0.020 +8QE plan-4 C17 0.020 +8QE plan-4 H6 0.020 +8QE plan-4 N16 0.020 +8QE plan-5 C4 0.020 +8QE plan-5 C8 0.020 +8QE plan-5 H16 0.020 +8QE plan-5 N7 0.020 +8QE plan-6 C1 0.020 +8QE plan-6 C21 0.020 +8QE plan-6 N23 0.020 +8QE plan-6 O22 0.020 +8QE plan-7 C21 0.020 +8QE plan-7 H19 0.020 +8QE plan-7 H20 0.020 +8QE plan-7 N23 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8QE ring-1 C1 YES +8QE ring-1 C2 YES +8QE ring-1 C4 YES +8QE ring-1 C6 YES +8QE ring-1 C3 YES +8QE ring-1 C5 YES +8QE ring-2 C8 YES +8QE ring-2 C11 YES +8QE ring-2 C13 YES +8QE ring-2 C9 YES +8QE ring-2 C10 YES +8QE ring-2 N12 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8QE InChI InChI 1.03 InChI=1S/C17H20N6O/c1-17(2,3)23-16-12(9-18)13(19)8-14(22-16)21-11-6-4-10(5-7-11)15(20)24/h4-8H,1-3H3,(H2,20,24)(H4,19,21,22,23) -8QE InChIKey InChI 1.03 XDEFNAWAKYQBQY-UHFFFAOYSA-N -8QE SMILES_CANONICAL CACTVS 3.385 CC(C)(C)Nc1nc(Nc2ccc(cc2)C(N)=O)cc(N)c1C#N -8QE SMILES CACTVS 3.385 CC(C)(C)Nc1nc(Nc2ccc(cc2)C(N)=O)cc(N)c1C#N -8QE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC(C)(C)Nc1c(c(cc(n1)Nc2ccc(cc2)C(=O)N)N)C#N -8QE SMILES "OpenEye OEToolkits" 2.0.6 CC(C)(C)Nc1c(c(cc(n1)Nc2ccc(cc2)C(=O)N)N)C#N +8QE InChI InChI 1.03 "InChI=1S/C17H20N6O/c1-17(2,3)23-16-12(9-18)13(19)8-14(22-16)21-11-6-4-10(5-7-11)15(20)24/h4-8H,1-3H3,(H2,20,24)(H4,19,21,22,23)" +8QE InChIKey InChI 1.03 XDEFNAWAKYQBQY-UHFFFAOYSA-N +8QE SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)Nc1nc(Nc2ccc(cc2)C(N)=O)cc(N)c1C#N" +8QE SMILES CACTVS 3.385 "CC(C)(C)Nc1nc(Nc2ccc(cc2)C(N)=O)cc(N)c1C#N" +8QE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)Nc1c(c(cc(n1)Nc2ccc(cc2)C(=O)N)N)C#N" +8QE SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)Nc1c(c(cc(n1)Nc2ccc(cc2)C(=O)N)N)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8QE acedrg 243 "dictionary generator" -8QE acedrg_database 11 "data source" -8QE rdkit 2017.03.2 "Chemoinformatics tool" -8QE refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8QE acedrg 326 "dictionary generator" +8QE acedrg_database 12 "data source" +8QE rdkit 2023.03.3 "Chemoinformatics tool" +8QE servalcat 0.4.120 'optimization tool' diff --git a/8/8QV.cif b/8/8QV.cif index 9327754fd..07b41e173 100644 --- a/8/8QV.cif +++ b/8/8QV.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,146 +7,209 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8QV 8QV "(5S)-3-(3,6-dihydro-2H-pyran-4-yl)-7-[5-(prop-1-yn-1-yl)pyridin-3-yl]-5'H-spiro[1-benzopyrano[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine" NON-POLYMER 56 34 . -# +8QV 8QV "(5S)-3-(3,6-dihydro-2H-pyran-4-yl)-7-[5-(prop-1-yn-1-yl)pyridin-3-yl]-5'H-spiro[1-benzopyrano[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine" NON-POLYMER 56 34 . + data_comp_8QV -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8QV C27 C CR16 0 65.205 52.415 12.265 -8QV C28 C CH2 0 63.762 52.652 12.634 -8QV O29 O O2 0 62.886 51.619 12.187 -8QV C30 C CH2 0 63.047 51.390 10.787 -8QV C31 C CH2 0 64.451 50.938 10.432 -8QV C26 C CR6 0 65.542 51.621 11.211 -8QV C13 C CR6 0 66.961 51.397 10.798 -8QV C15 C CR16 0 67.317 50.362 9.938 -8QV N12 N NRD6 0 67.891 52.238 11.287 -8QV C11 C CR16 0 69.181 52.074 10.945 -8QV C10 C CR66 0 69.598 51.041 10.075 -8QV O9 O O2 0 70.950 50.962 9.784 -8QV C14 C CR66 0 68.650 50.167 9.561 -8QV C7 C CT 0 69.063 49.040 8.611 -8QV C16 C CH2 0 68.728 47.626 9.167 -8QV O17 O O2 0 67.785 47.078 8.217 -8QV C18 C CR5 0 67.582 48.031 7.271 -8QV N19 N NRD5 0 68.232 49.138 7.396 -8QV N20 N NH2 0 66.716 47.703 6.305 -8QV C5 C CR66 0 70.531 49.166 8.186 -8QV C6 C CR16 0 71.071 48.350 7.186 -8QV C4 C CR66 0 71.369 50.101 8.786 -8QV C3 C CR16 0 72.701 50.229 8.410 -8QV C2 C CR16 0 73.213 49.416 7.421 -8QV C1 C CR6 0 72.406 48.460 6.790 -8QV C8 C CR6 0 72.947 47.581 5.720 -8QV C21 C CR16 0 72.224 47.346 4.549 -8QV C25 C CR16 0 74.184 46.947 5.826 -8QV N24 N NRD6 0 74.713 46.144 4.893 -8QV C23 C CR16 0 73.993 45.941 3.785 -8QV C22 C CR6 0 72.741 46.515 3.556 -8QV C32 C CSP 0 72.005 46.261 2.346 -8QV C33 C CSP 0 71.329 46.053 1.387 -8QV C34 C CH3 0 70.461 45.799 0.239 -8QV H1 H H 0 65.883 52.818 12.779 -8QV H2 H H 0 63.697 52.727 13.599 -8QV H21 H H 0 63.478 53.496 12.249 -8QV H3 H H 0 62.837 52.227 10.295 -8QV H4 H H 0 62.399 50.695 10.499 -8QV H5 H H 0 64.604 51.097 9.481 -8QV H22 H H 0 64.522 49.976 10.580 -8QV H6 H H 0 66.661 49.773 9.594 -8QV H7 H H 0 69.835 52.656 11.284 -8QV H8 H H 0 69.532 47.066 9.214 -8QV H9 H H 0 68.321 47.686 10.058 -8QV H10 H H 0 66.292 46.946 6.351 -8QV H11 H H 0 66.596 48.258 5.648 -8QV H12 H H 0 70.516 47.707 6.764 -8QV H13 H H 0 73.249 50.864 8.825 -8QV H14 H H 0 74.116 49.500 7.163 -8QV H15 H H 0 71.380 47.747 4.427 -8QV H16 H H 0 74.685 47.093 6.606 -8QV H17 H H 0 74.351 45.378 3.118 -8QV H18 H H 0 70.999 45.634 -0.553 -8QV H19 H H 0 69.891 46.569 0.078 -8QV H20 H H 0 69.903 45.023 0.410 +8QV C27 C1 C CR16 0 65.239 52.624 12.171 +8QV C28 C2 C CH2 0 63.854 52.924 12.630 +8QV O29 O1 O O2 0 62.908 51.884 12.354 +8QV C30 C3 C CH2 0 62.966 51.405 11.001 +8QV C31 C4 C CH2 0 64.340 50.898 10.618 +8QV C26 C5 C CR6 0 65.509 51.665 11.215 +8QV C13 C6 C CR6 0 66.908 51.350 10.776 +8QV C15 C7 C CR16 0 67.271 50.317 9.878 +8QV N12 N1 N N20 0 67.865 52.148 11.287 +8QV C11 C8 C CR16 0 69.134 51.959 10.964 +8QV C10 C9 C CR66 0 69.540 50.935 10.102 +8QV O9 O2 O O 0 70.891 50.860 9.819 +8QV C14 C10 C CR66 0 68.597 50.105 9.522 +8QV C7 C11 C CT 0 69.047 48.992 8.575 +8QV C16 C12 C CH2 0 68.750 47.573 9.140 +8QV O17 O3 O O 0 67.792 47.012 8.212 +8QV C18 C13 C CR5 0 67.576 47.956 7.255 +8QV N19 N2 N N20 0 68.216 49.073 7.353 +8QV N20 N3 N NH2 0 66.713 47.605 6.309 +8QV C5 C14 C CR66 0 70.511 49.138 8.140 +8QV C6 C15 C CR16 0 71.070 48.388 7.110 +8QV C4 C16 C CR66 0 71.336 50.031 8.807 +8QV C3 C17 C CR16 0 72.659 50.206 8.450 +8QV C2 C18 C CR16 0 73.190 49.449 7.428 +8QV C1 C19 C CR6 0 72.423 48.489 6.756 +8QV C8 C20 C CR6 0 73.006 47.693 5.625 +8QV C21 C21 C CR16 0 72.245 47.233 4.546 +8QV C25 C22 C CR16 0 74.338 47.259 5.626 +8QV N24 N4 N N20 0 74.910 46.525 4.660 +8QV C23 C23 C CR16 0 74.154 46.147 3.639 +8QV C22 C24 C CR6 0 72.812 46.477 3.522 +8QV C32 C25 C CSP 0 72.039 46.040 2.393 +8QV C33 C26 C CSP 0 71.394 45.673 1.459 +8QV C34 C27 C CH3 0 70.602 45.224 0.318 +8QV H1 H1 H H 0 65.937 53.119 12.565 +8QV H2 H2 H H 0 63.553 53.754 12.203 +8QV H21 H21 H H 0 63.875 53.080 13.597 +8QV H3 H3 H H 0 62.317 50.675 10.898 +8QV H4 H4 H H 0 62.703 52.127 10.388 +8QV H5 H5 H H 0 64.419 50.926 9.643 +8QV H22 H22 H H 0 64.417 49.962 10.889 +8QV H6 H6 H H 0 66.615 49.747 9.512 +8QV H7 H7 H H 0 69.794 52.526 11.334 +8QV H8 H8 H H 0 69.555 47.014 9.171 +8QV H9 H9 H H 0 68.360 47.615 10.040 +8QV H10 H10 H H 0 66.333 46.811 6.343 +8QV H11 H11 H H 0 66.542 48.181 5.665 +8QV H12 H12 H H 0 70.529 47.752 6.672 +8QV H13 H13 H H 0 73.191 50.832 8.909 +8QV H14 H14 H H 0 74.100 49.566 7.201 +8QV H15 H15 H H 0 71.340 47.481 4.478 +8QV H16 H16 H H 0 74.889 47.521 6.345 +8QV H17 H17 H H 0 74.549 45.627 2.957 +8QV H18 H18 H H 0 69.655 45.321 0.511 +8QV H19 H19 H H 0 70.789 44.290 0.130 +8QV H20 H20 H H 0 70.818 45.752 -0.467 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8QV C27 C[6](C[6]C[6a]C[6])(C[6]O[6]HH)(H){1|C<3>,1|C<4>,1|N<2>,2|H<1>} +8QV C28 C[6](C[6]C[6]H)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +8QV O29 O[6](C[6]C[6]HH)2{1|C<3>,3|H<1>} +8QV C30 C[6](C[6]C[6]HH)(O[6]C[6])(H)2{2|C<3>,2|H<1>} +8QV C31 C[6](C[6]C[6a]C[6])(C[6]O[6]HH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<2>} +8QV C26 C[6](C[6a]C[6a]N[6a])(C[6]C[6]HH)(C[6]C[6]H){1|O<2>,2|C<3>,5|H<1>} +8QV C13 C[6a](C[6a]C[6,6a]H)(N[6a]C[6a])(C[6]C[6]2){1|C<3>,3|C<4>,4|H<1>} +8QV C15 C[6a](C[6,6a]C[6,6a]C[5,6])(C[6a]N[6a]C[6])(H){1|N<2>,1|O<2>,2|C<4>,3|C<3>} +8QV N12 N[6a](C[6a]C[6a]C[6])(C[6a]C[6,6a]H){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +8QV C11 C[6a](C[6,6a]C[6,6a]O[6])(N[6a]C[6a])(H){1|C<4>,3|C<3>} +8QV C10 C[6,6a](C[6,6a]C[5,6]C[6a])(C[6a]N[6a]H)(O[6]C[6,6a]){1|C<4>,1|H<1>,1|N<2>,3|C<3>} +8QV O9 O[6](C[6,6a]C[6,6a]C[6a])2{1|C<4>,1|N<2>,2|H<1>,3|C<3>} +8QV C14 C[6,6a](C[5,6]C[6,6a]C[5]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|N<2>,1|O<2>,3|H<1>,4|C<3>} +8QV C7 C[5,6](C[6,6a]C[6,6a]C[6a])2(C[5]O[5]HH)(N[5]C[5]){1|N<3>,1|O<2>,2|H<1>,4|C<3>} +8QV C16 C[5](C[5,6]C[6,6a]2N[5])(O[5]C[5])(H)2{1|N<3>,4|C<3>} +8QV O17 O[5](C[5]C[5,6]HH)(C[5]N[5]N){2|C<3>} +8QV C18 C[5](N[5]C[5,6])(O[5]C[5])(NHH){2|C<3>,2|H<1>} +8QV N19 N[5](C[5,6]C[6,6a]2C[5])(C[5]O[5]N){2|H<1>,4|C<3>} +8QV N20 N(C[5]N[5]O[5])(H)2 +8QV C5 C[6,6a](C[5,6]C[6,6a]C[5]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|O<2>,3|H<1>,5|C<3>} +8QV C6 C[6a](C[6,6a]C[6,6a]C[5,6])(C[6a]C[6a]2)(H){1|C<4>,1|H<1>,1|N<2>,1|O<2>,4|C<3>} +8QV C4 C[6,6a](C[6,6a]C[5,6]C[6a])(C[6a]C[6a]H)(O[6]C[6,6a]){1|C<4>,1|N<2>,2|H<1>,3|C<3>} +8QV C3 C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(H){1|C<4>,3|C<3>} +8QV C2 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]2)(H){1|H<1>,1|O<2>,3|C<3>} +8QV C1 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,1|N<2>,2|C<3>,3|H<1>} +8QV C8 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]H){1|C<2>,2|H<1>,3|C<3>} +8QV C21 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|H<1>} +8QV C25 C[6a](C[6a]C[6a]2)(N[6a]C[6a])(H){2|H<1>,3|C<3>} +8QV N24 N[6a](C[6a]C[6a]H)2{1|C<2>,2|C<3>} +8QV C23 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +8QV C22 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CC){2|C<3>} +8QV C32 C(C[6a]C[6a]2)(CC) +8QV C33 C(CC[6a])(CH3) +8QV C34 C(CC)(H)3 +8QV H1 H(C[6]C[6]2) +8QV H2 H(C[6]C[6]O[6]H) +8QV H21 H(C[6]C[6]O[6]H) +8QV H3 H(C[6]C[6]O[6]H) +8QV H4 H(C[6]C[6]O[6]H) +8QV H5 H(C[6]C[6]2H) +8QV H22 H(C[6]C[6]2H) +8QV H6 H(C[6a]C[6,6a]C[6a]) +8QV H7 H(C[6a]C[6,6a]N[6a]) +8QV H8 H(C[5]C[5,6]O[5]H) +8QV H9 H(C[5]C[5,6]O[5]H) +8QV H10 H(NC[5]H) +8QV H11 H(NC[5]H) +8QV H12 H(C[6a]C[6,6a]C[6a]) +8QV H13 H(C[6a]C[6,6a]C[6a]) +8QV H14 H(C[6a]C[6a]2) +8QV H15 H(C[6a]C[6a]2) +8QV H16 H(C[6a]C[6a]N[6a]) +8QV H17 H(C[6a]C[6a]N[6a]) +8QV H18 H(CCHH) +8QV H19 H(CCHH) +8QV H20 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8QV C33 C34 SINGLE n 1.461 0.0100 1.461 0.0100 -8QV C32 C33 TRIPLE n 1.192 0.0100 1.192 0.0100 -8QV C22 C32 SINGLE n 1.439 0.0100 1.439 0.0100 -8QV C23 C22 SINGLE y 1.394 0.0100 1.394 0.0100 -8QV C21 C22 DOUBLE y 1.390 0.0116 1.390 0.0116 -8QV N24 C23 DOUBLE y 1.333 0.0100 1.333 0.0100 -8QV C8 C21 SINGLE y 1.391 0.0108 1.391 0.0108 -8QV C25 N24 SINGLE y 1.336 0.0100 1.336 0.0100 -8QV C8 C25 DOUBLE y 1.389 0.0100 1.389 0.0100 -8QV C1 C8 SINGLE n 1.485 0.0100 1.485 0.0100 -8QV C18 N20 SINGLE n 1.337 0.0121 1.337 0.0121 -8QV C6 C1 SINGLE y 1.393 0.0100 1.393 0.0100 -8QV C2 C1 DOUBLE y 1.398 0.0100 1.398 0.0100 -8QV C18 N19 DOUBLE n 1.291 0.0162 1.291 0.0162 -8QV O17 C18 SINGLE n 1.359 0.0100 1.359 0.0100 -8QV C5 C6 DOUBLE y 1.394 0.0100 1.394 0.0100 -8QV C7 N19 SINGLE n 1.470 0.0200 1.470 0.0200 -8QV C3 C2 SINGLE y 1.376 0.0100 1.376 0.0100 -8QV C16 O17 SINGLE n 1.447 0.0109 1.447 0.0109 -8QV C7 C5 SINGLE n 1.526 0.0111 1.526 0.0111 -8QV C5 C4 SINGLE y 1.383 0.0109 1.383 0.0109 -8QV C7 C16 SINGLE n 1.553 0.0106 1.553 0.0106 -8QV C14 C7 SINGLE n 1.526 0.0111 1.526 0.0111 -8QV C4 C3 DOUBLE y 1.386 0.0100 1.386 0.0100 -8QV O9 C4 SINGLE n 1.381 0.0100 1.381 0.0100 -8QV C15 C14 DOUBLE y 1.394 0.0100 1.394 0.0100 -8QV C10 C14 SINGLE y 1.383 0.0109 1.383 0.0109 -8QV C10 O9 SINGLE n 1.383 0.0100 1.383 0.0100 -8QV C13 C15 SINGLE y 1.384 0.0100 1.384 0.0100 -8QV C11 C10 DOUBLE y 1.411 0.0103 1.411 0.0103 -8QV C30 C31 SINGLE n 1.512 0.0123 1.512 0.0123 -8QV C31 C26 SINGLE n 1.483 0.0200 1.483 0.0200 -8QV C26 C13 SINGLE n 1.486 0.0100 1.486 0.0100 -8QV C13 N12 DOUBLE y 1.339 0.0100 1.339 0.0100 -8QV N12 C11 SINGLE y 1.338 0.0131 1.338 0.0131 -8QV O29 C30 SINGLE n 1.425 0.0100 1.425 0.0100 -8QV C27 C26 DOUBLE n 1.344 0.0200 1.344 0.0200 -8QV C27 C28 SINGLE n 1.507 0.0115 1.507 0.0115 -8QV C28 O29 SINGLE n 1.425 0.0100 1.425 0.0100 -8QV C27 H1 SINGLE n 1.082 0.0130 0.942 0.0158 -8QV C28 H2 SINGLE n 1.089 0.0100 0.970 0.0100 -8QV C28 H21 SINGLE n 1.089 0.0100 0.970 0.0100 -8QV C30 H3 SINGLE n 1.089 0.0100 0.993 0.0101 -8QV C30 H4 SINGLE n 1.089 0.0100 0.993 0.0101 -8QV C31 H5 SINGLE n 1.089 0.0100 0.976 0.0130 -8QV C31 H22 SINGLE n 1.089 0.0100 0.976 0.0130 -8QV C15 H6 SINGLE n 1.082 0.0130 0.949 0.0196 -8QV C11 H7 SINGLE n 1.082 0.0130 0.939 0.0199 -8QV C16 H8 SINGLE n 1.089 0.0100 0.981 0.0165 -8QV C16 H9 SINGLE n 1.089 0.0100 0.981 0.0165 -8QV N20 H10 SINGLE n 1.016 0.0100 0.868 0.0200 -8QV N20 H11 SINGLE n 1.016 0.0100 0.868 0.0200 -8QV C6 H12 SINGLE n 1.082 0.0130 0.949 0.0196 -8QV C3 H13 SINGLE n 1.082 0.0130 0.936 0.0161 -8QV C2 H14 SINGLE n 1.082 0.0130 0.943 0.0100 -8QV C21 H15 SINGLE n 1.082 0.0130 0.942 0.0131 -8QV C25 H16 SINGLE n 1.082 0.0130 0.939 0.0102 -8QV C23 H17 SINGLE n 1.082 0.0130 0.943 0.0200 -8QV C34 H18 SINGLE n 1.089 0.0100 0.971 0.0200 -8QV C34 H19 SINGLE n 1.089 0.0100 0.971 0.0200 -8QV C34 H20 SINGLE n 1.089 0.0100 0.971 0.0200 +8QV C33 C34 SINGLE n 1.460 0.0100 1.460 0.0100 +8QV C32 C33 TRIPLE n 1.193 0.0100 1.193 0.0100 +8QV C22 C32 SINGLE n 1.436 0.0100 1.436 0.0100 +8QV C23 C22 SINGLE y 1.393 0.0147 1.393 0.0147 +8QV C21 C22 DOUBLE y 1.393 0.0100 1.393 0.0100 +8QV N24 C23 DOUBLE y 1.332 0.0176 1.332 0.0176 +8QV C8 C21 SINGLE y 1.392 0.0100 1.392 0.0100 +8QV C25 N24 SINGLE y 1.340 0.0144 1.340 0.0144 +8QV C8 C25 DOUBLE y 1.391 0.0124 1.391 0.0124 +8QV C1 C8 SINGLE n 1.486 0.0100 1.486 0.0100 +8QV C18 N20 SINGLE n 1.327 0.0100 1.327 0.0100 +8QV C6 C1 SINGLE y 1.394 0.0106 1.394 0.0106 +8QV C2 C1 DOUBLE y 1.397 0.0100 1.397 0.0100 +8QV C18 N19 DOUBLE n 1.291 0.0100 1.291 0.0100 +8QV O17 C18 SINGLE n 1.359 0.0100 1.359 0.0100 +8QV C5 C6 DOUBLE y 1.384 0.0100 1.384 0.0100 +8QV C7 N19 SINGLE n 1.480 0.0138 1.480 0.0138 +8QV C3 C2 SINGLE y 1.382 0.0100 1.382 0.0100 +8QV C16 O17 SINGLE n 1.446 0.0116 1.446 0.0116 +8QV C7 C5 SINGLE n 1.516 0.0124 1.516 0.0124 +8QV C5 C4 SINGLE y 1.384 0.0100 1.384 0.0100 +8QV C7 C16 SINGLE n 1.549 0.0124 1.549 0.0124 +8QV C14 C7 SINGLE n 1.516 0.0124 1.516 0.0124 +8QV C4 C3 DOUBLE y 1.384 0.0108 1.384 0.0108 +8QV O9 C4 SINGLE n 1.381 0.0100 1.381 0.0100 +8QV C15 C14 DOUBLE y 1.384 0.0100 1.384 0.0100 +8QV C10 C14 SINGLE y 1.384 0.0100 1.384 0.0100 +8QV C10 O9 SINGLE n 1.381 0.0100 1.381 0.0100 +8QV C13 C15 SINGLE y 1.389 0.0200 1.389 0.0200 +8QV C11 C10 DOUBLE y 1.404 0.0145 1.404 0.0145 +8QV C30 C31 SINGLE n 1.507 0.0115 1.507 0.0115 +8QV C31 C26 SINGLE n 1.484 0.0200 1.484 0.0200 +8QV C26 C13 SINGLE n 1.486 0.0100 1.486 0.0100 +8QV C13 N12 DOUBLE y 1.341 0.0127 1.341 0.0127 +8QV N12 C11 SINGLE y 1.324 0.0117 1.324 0.0117 +8QV O29 C30 SINGLE n 1.411 0.0183 1.411 0.0183 +8QV C27 C26 DOUBLE n 1.346 0.0200 1.346 0.0200 +8QV C27 C28 SINGLE n 1.487 0.0100 1.487 0.0100 +8QV C28 O29 SINGLE n 1.425 0.0108 1.425 0.0108 +8QV C27 H1 SINGLE n 1.085 0.0150 0.944 0.0190 +8QV C28 H2 SINGLE n 1.092 0.0100 0.980 0.0117 +8QV C28 H21 SINGLE n 1.092 0.0100 0.980 0.0117 +8QV C30 H3 SINGLE n 1.092 0.0100 0.982 0.0104 +8QV C30 H4 SINGLE n 1.092 0.0100 0.982 0.0104 +8QV C31 H5 SINGLE n 1.092 0.0100 0.978 0.0164 +8QV C31 H22 SINGLE n 1.092 0.0100 0.978 0.0164 +8QV C15 H6 SINGLE n 1.085 0.0150 0.945 0.0189 +8QV C11 H7 SINGLE n 1.085 0.0150 0.946 0.0182 +8QV C16 H8 SINGLE n 1.092 0.0100 0.981 0.0177 +8QV C16 H9 SINGLE n 1.092 0.0100 0.981 0.0177 +8QV N20 H10 SINGLE n 1.013 0.0120 0.880 0.0200 +8QV N20 H11 SINGLE n 1.013 0.0120 0.880 0.0200 +8QV C6 H12 SINGLE n 1.085 0.0150 0.945 0.0189 +8QV C3 H13 SINGLE n 1.085 0.0150 0.941 0.0122 +8QV C2 H14 SINGLE n 1.085 0.0150 0.946 0.0100 +8QV C21 H15 SINGLE n 1.085 0.0150 0.942 0.0100 +8QV C25 H16 SINGLE n 1.085 0.0150 0.943 0.0100 +8QV C23 H17 SINGLE n 1.085 0.0150 0.944 0.0200 +8QV C34 H18 SINGLE n 1.092 0.0100 0.971 0.0200 +8QV C34 H19 SINGLE n 1.092 0.0100 0.971 0.0200 +8QV C34 H20 SINGLE n 1.092 0.0100 0.971 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -155,110 +217,111 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8QV C26 C27 C28 122.133 3.00 -8QV C26 C27 H1 118.716 1.50 -8QV C28 C27 H1 119.151 1.79 -8QV C27 C28 O29 113.599 1.50 -8QV C27 C28 H2 108.630 1.50 -8QV C27 C28 H21 108.630 1.50 -8QV O29 C28 H2 109.058 1.50 -8QV O29 C28 H21 109.058 1.50 -8QV H2 C28 H21 108.004 1.50 -8QV C30 O29 C28 110.096 1.50 -8QV C31 C30 O29 111.542 1.50 -8QV C31 C30 H3 109.306 1.50 -8QV C31 C30 H4 109.306 1.50 -8QV O29 C30 H3 109.025 1.50 -8QV O29 C30 H4 109.025 1.50 -8QV H3 C30 H4 108.090 1.50 -8QV C30 C31 C26 112.021 2.38 -8QV C30 C31 H5 109.675 1.50 -8QV C30 C31 H22 109.675 1.50 -8QV C26 C31 H5 108.937 1.50 -8QV C26 C31 H22 108.937 1.50 -8QV H5 C31 H22 107.804 1.50 -8QV C31 C26 C13 118.200 2.31 -8QV C31 C26 C27 120.336 1.50 -8QV C13 C26 C27 121.464 2.15 -8QV C15 C13 C26 121.400 1.71 -8QV C15 C13 N12 121.399 1.50 -8QV C26 C13 N12 117.201 1.52 -8QV C14 C15 C13 120.163 1.50 -8QV C14 C15 H6 119.185 1.50 -8QV C13 C15 H6 120.652 1.50 -8QV C13 N12 C11 118.616 1.50 -8QV C10 C11 N12 122.157 1.50 -8QV C10 C11 H7 117.842 3.00 -8QV N12 C11 H7 120.001 1.50 -8QV C14 C10 O9 123.209 1.50 -8QV C14 C10 C11 119.857 1.50 -8QV O9 C10 C11 116.934 1.79 -8QV C4 O9 C10 117.852 2.09 -8QV C7 C14 C15 122.556 1.50 -8QV C7 C14 C10 119.636 1.99 -8QV C15 C14 C10 117.808 1.50 -8QV N19 C7 C5 110.138 2.12 -8QV N19 C7 C16 105.232 2.37 -8QV N19 C7 C14 110.138 2.12 -8QV C5 C7 C16 114.036 3.00 -8QV C5 C7 C14 110.132 1.50 -8QV C16 C7 C14 114.036 3.00 -8QV O17 C16 C7 104.780 1.50 -8QV O17 C16 H8 110.285 1.61 -8QV O17 C16 H9 110.285 1.61 -8QV C7 C16 H8 110.336 1.62 -8QV C7 C16 H9 110.336 1.62 -8QV H8 C16 H9 109.313 1.60 -8QV C18 O17 C16 108.743 2.23 -8QV N20 C18 N19 127.291 1.50 -8QV N20 C18 O17 114.826 1.50 -8QV N19 C18 O17 117.883 1.50 -8QV C18 N19 C7 107.969 2.01 -8QV C18 N20 H10 118.880 2.52 -8QV C18 N20 H11 118.880 2.52 -8QV H10 N20 H11 122.241 2.85 -8QV C6 C5 C7 122.493 1.50 -8QV C6 C5 C4 117.934 1.50 -8QV C7 C5 C4 119.573 1.99 -8QV C1 C6 C5 120.989 1.50 -8QV C1 C6 H12 119.487 1.50 -8QV C5 C6 H12 119.523 1.50 -8QV C5 C4 C3 121.646 1.50 -8QV C5 C4 O9 122.805 1.50 -8QV C3 C4 O9 115.549 1.50 -8QV C2 C3 C4 119.752 1.50 -8QV C2 C3 H13 120.007 1.50 -8QV C4 C3 H13 120.240 1.50 -8QV C1 C2 C3 121.057 1.50 -8QV C1 C2 H14 119.109 1.50 -8QV C3 C2 H14 119.833 1.50 -8QV C8 C1 C6 120.703 1.56 -8QV C8 C1 C2 120.676 1.52 -8QV C6 C1 C2 118.620 1.50 -8QV C21 C8 C25 116.705 1.50 -8QV C21 C8 C1 121.146 1.52 -8QV C25 C8 C1 122.149 1.50 -8QV C22 C21 C8 120.039 1.50 -8QV C22 C21 H15 119.870 1.50 -8QV C8 C21 H15 120.091 1.50 -8QV N24 C25 C8 124.764 1.50 -8QV N24 C25 H16 117.495 1.50 -8QV C8 C25 H16 117.741 1.50 -8QV C23 N24 C25 116.765 1.50 -8QV C22 C23 N24 123.994 1.50 -8QV C22 C23 H17 117.934 1.50 -8QV N24 C23 H17 118.072 1.50 -8QV C32 C22 C23 121.187 1.50 -8QV C32 C22 C21 121.080 1.50 -8QV C23 C22 C21 117.732 1.50 -8QV C33 C32 C22 177.148 2.11 -8QV C34 C33 C32 180.000 3.00 -8QV C33 C34 H18 110.050 1.66 -8QV C33 C34 H19 110.050 1.66 -8QV C33 C34 H20 110.050 1.66 -8QV H18 C34 H19 109.163 2.69 -8QV H18 C34 H20 109.163 2.69 -8QV H19 C34 H20 109.163 2.69 +8QV C26 C27 C28 122.378 3.00 +8QV C26 C27 H1 119.080 2.26 +8QV C28 C27 H1 118.542 3.00 +8QV C27 C28 O29 114.110 1.50 +8QV C27 C28 H2 108.780 1.59 +8QV C27 C28 H21 108.780 1.59 +8QV O29 C28 H2 108.993 1.50 +8QV O29 C28 H21 108.993 1.50 +8QV H2 C28 H21 107.835 1.50 +8QV C30 O29 C28 110.040 1.60 +8QV C31 C30 O29 111.550 1.50 +8QV C31 C30 H3 109.385 1.50 +8QV C31 C30 H4 109.385 1.50 +8QV O29 C30 H3 109.151 1.50 +8QV O29 C30 H4 109.151 1.50 +8QV H3 C30 H4 108.107 1.50 +8QV C30 C31 C26 112.013 3.00 +8QV C30 C31 H5 109.329 1.50 +8QV C30 C31 H22 109.329 1.50 +8QV C26 C31 H5 108.824 1.50 +8QV C26 C31 H22 108.824 1.50 +8QV H5 C31 H22 107.762 1.50 +8QV C31 C26 C13 117.750 3.00 +8QV C31 C26 C27 119.862 1.50 +8QV C13 C26 C27 122.388 3.00 +8QV C15 C13 C26 121.950 3.00 +8QV C15 C13 N12 121.438 1.65 +8QV C26 C13 N12 116.612 2.50 +8QV C14 C15 C13 120.162 1.74 +8QV C14 C15 H6 119.181 1.50 +8QV C13 C15 H6 120.657 1.50 +8QV C13 N12 C11 118.660 1.83 +8QV C10 C11 N12 122.128 1.50 +8QV C10 C11 H7 118.588 3.00 +8QV N12 C11 H7 119.283 1.50 +8QV C14 C10 O9 123.113 1.50 +8QV C14 C10 C11 119.883 2.55 +8QV O9 C10 C11 117.003 3.00 +8QV C4 O9 C10 117.761 3.00 +8QV C7 C14 C15 121.304 3.00 +8QV C7 C14 C10 120.968 3.00 +8QV C15 C14 C10 117.729 1.50 +8QV N19 C7 C5 109.955 3.00 +8QV N19 C7 C16 105.725 1.66 +8QV N19 C7 C14 109.955 3.00 +8QV C5 C7 C16 114.102 3.00 +8QV C5 C7 C14 110.848 3.00 +8QV C16 C7 C14 114.102 3.00 +8QV O17 C16 C7 104.850 2.15 +8QV O17 C16 H8 110.227 1.96 +8QV O17 C16 H9 110.227 1.96 +8QV C7 C16 H8 110.336 2.67 +8QV C7 C16 H9 110.336 2.67 +8QV H8 C16 H9 109.126 1.50 +8QV C18 O17 C16 106.143 1.50 +8QV N20 C18 N19 127.490 1.50 +8QV N20 C18 O17 114.862 1.50 +8QV N19 C18 O17 117.647 3.00 +8QV C18 N19 C7 107.976 3.00 +8QV C18 N20 H10 118.630 3.00 +8QV C18 N20 H11 118.630 3.00 +8QV H10 N20 H11 122.739 3.00 +8QV C6 C5 C7 121.294 3.00 +8QV C6 C5 C4 117.748 1.50 +8QV C7 C5 C4 120.958 3.00 +8QV C1 C6 C5 120.721 1.50 +8QV C1 C6 H12 119.579 1.50 +8QV C5 C6 H12 119.700 1.50 +8QV C5 C4 C3 121.686 1.50 +8QV C5 C4 O9 122.835 1.50 +8QV C3 C4 O9 115.478 1.50 +8QV C2 C3 C4 119.679 1.50 +8QV C2 C3 H13 120.446 1.50 +8QV C4 C3 H13 119.875 1.50 +8QV C1 C2 C3 121.546 1.50 +8QV C1 C2 H14 119.309 1.50 +8QV C3 C2 H14 119.140 1.50 +8QV C8 C1 C6 121.173 1.50 +8QV C8 C1 C2 120.201 1.50 +8QV C6 C1 C2 118.626 1.50 +8QV C21 C8 C25 116.205 1.50 +8QV C21 C8 C1 121.944 2.79 +8QV C25 C8 C1 121.851 1.84 +8QV C22 C21 C8 121.099 1.50 +8QV C22 C21 H15 119.562 1.50 +8QV C8 C21 H15 119.339 1.50 +8QV N24 C25 C8 124.201 1.50 +8QV N24 C25 H16 117.804 1.50 +8QV C8 C25 H16 117.995 1.50 +8QV C23 N24 C25 117.277 2.04 +8QV C22 C23 N24 123.652 1.50 +8QV C22 C23 H17 118.220 1.50 +8QV N24 C23 H17 118.129 1.50 +8QV C32 C22 C23 120.805 1.67 +8QV C32 C22 C21 121.629 1.67 +8QV C23 C22 C21 117.567 1.50 +8QV C33 C32 C22 180.000 3.00 +8QV C34 C33 C32 180.000 3.00 +8QV C33 C34 H18 110.131 2.00 +8QV C33 C34 H19 110.131 2.00 +8QV C33 C34 H20 110.131 2.00 +8QV H18 C34 H19 108.952 3.00 +8QV H18 C34 H20 108.952 3.00 +8QV H19 C34 H20 108.952 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -269,45 +332,43 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8QV sp2_sp3_22 C26 C27 C28 O29 0.000 10.0 6 -8QV sp2_sp2_7 C31 C26 C27 C28 0.000 5.0 2 -8QV sp2_sp2_19 C14 C10 O9 C4 0.000 5.0 2 -8QV const_sp2_sp2_9 O9 C10 C14 C7 0.000 5.0 2 -8QV sp2_sp2_1 C5 C4 O9 C10 0.000 5.0 2 -8QV sp2_sp3_5 C15 C14 C7 N19 -60.000 10.0 6 -8QV sp3_sp3_22 O17 C16 C7 N19 180.000 10.0 3 -8QV sp2_sp3_14 C18 N19 C7 C5 120.000 10.0 6 -8QV sp2_sp3_11 C6 C5 C7 N19 -60.000 10.0 6 -8QV sp3_sp3_1 C7 C16 O17 C18 -60.000 10.0 3 -8QV sp2_sp2_6 N20 C18 O17 C16 180.000 5.0 2 -8QV sp2_sp2_4 N20 C18 N19 C7 180.000 5.0 2 -8QV sp2_sp2_15 N19 C18 N20 H10 180.000 5.0 2 -8QV const_25 C7 C5 C6 C1 180.000 10.0 2 -8QV const_19 C3 C4 C5 C6 0.000 10.0 2 -8QV sp3_sp3_16 C27 C28 O29 C30 60.000 10.0 3 -8QV const_29 C8 C1 C6 C5 180.000 10.0 2 -8QV const_39 C2 C3 C4 C5 0.000 10.0 2 -8QV const_35 C1 C2 C3 C4 0.000 10.0 2 -8QV const_33 C8 C1 C2 C3 180.000 10.0 2 -8QV sp2_sp2_11 C6 C1 C8 C21 180.000 5.0 2 -8QV const_43 C22 C21 C8 C25 0.000 10.0 2 -8QV const_59 N24 C25 C8 C21 0.000 10.0 2 -8QV const_48 C8 C21 C22 C32 180.000 10.0 2 -8QV const_57 C8 C25 N24 C23 0.000 10.0 2 -8QV const_55 C22 C23 N24 C25 0.000 10.0 2 -8QV const_53 C32 C22 C23 N24 180.000 10.0 2 -8QV sp3_sp3_13 C31 C30 O29 C28 -60.000 10.0 3 -8QV other_tor_2 C33 C32 C22 C23 90.000 10.0 1 -8QV other_tor_1 C22 C32 C33 C34 180.000 10.0 1 -8QV sp3_sp3_19 C32 C33 C34 H18 180.000 10.0 3 -8QV sp3_sp3_4 O29 C30 C31 C26 60.000 10.0 3 -8QV sp2_sp3_19 C13 C26 C31 C30 180.000 10.0 6 -8QV sp2_sp2_21 C15 C13 C26 C31 180.000 5.0 2 -8QV const_sp2_sp2_3 C26 C13 C15 C14 180.000 5.0 2 -8QV const_63 C15 C13 N12 C11 0.000 10.0 2 -8QV const_sp2_sp2_7 C7 C14 C15 C13 180.000 5.0 2 -8QV const_17 C10 C11 N12 C13 0.000 10.0 2 -8QV const_13 C14 C10 C11 N12 0.000 10.0 2 +8QV sp2_sp3_1 C26 C27 C28 O29 0.000 20.0 6 +8QV sp2_sp2_1 C31 C26 C27 C28 0.000 5.0 1 +8QV sp2_sp2_2 C14 C10 O9 C4 0.000 5.0 1 +8QV const_0 O9 C10 C14 C7 0.000 0.0 1 +8QV sp2_sp2_3 C5 C4 O9 C10 0.000 5.0 1 +8QV sp2_sp3_2 C15 C14 C7 N19 -60.000 20.0 6 +8QV sp3_sp3_1 O17 C16 C7 N19 180.000 10.0 3 +8QV sp2_sp3_3 C18 N19 C7 C5 120.000 20.0 6 +8QV sp2_sp3_4 C6 C5 C7 N19 -60.000 20.0 6 +8QV sp2_sp3_5 C7 C16 O17 C18 -60.000 20.0 3 +8QV sp2_sp2_4 N20 C18 O17 C16 180.000 5.0 1 +8QV sp2_sp2_5 N20 C18 N19 C7 180.000 5.0 1 +8QV sp2_sp2_6 N19 C18 N20 H10 180.000 5.0 2 +8QV const_1 C7 C5 C6 C1 180.000 0.0 1 +8QV const_2 C3 C4 C5 C6 0.000 0.0 1 +8QV sp3_sp3_2 C27 C28 O29 C30 60.000 10.0 3 +8QV const_3 C8 C1 C6 C5 180.000 0.0 1 +8QV const_4 C2 C3 C4 C5 0.000 0.0 1 +8QV const_5 C1 C2 C3 C4 0.000 0.0 1 +8QV const_6 C8 C1 C2 C3 180.000 0.0 1 +8QV sp2_sp2_7 C6 C1 C8 C21 180.000 5.0 2 +8QV const_7 C22 C21 C8 C25 0.000 0.0 1 +8QV const_8 N24 C25 C8 C21 0.000 0.0 1 +8QV const_9 C8 C21 C22 C32 180.000 0.0 1 +8QV const_10 C8 C25 N24 C23 0.000 0.0 1 +8QV const_11 C22 C23 N24 C25 0.000 0.0 1 +8QV const_12 C32 C22 C23 N24 180.000 0.0 1 +8QV sp3_sp3_3 C31 C30 O29 C28 -60.000 10.0 3 +8QV sp3_sp3_4 O29 C30 C31 C26 60.000 10.0 3 +8QV sp2_sp3_6 C13 C26 C31 C30 180.000 20.0 6 +8QV sp2_sp2_8 C15 C13 C26 C31 180.000 5.0 2 +8QV const_13 C26 C13 C15 C14 180.000 0.0 1 +8QV const_14 C15 C13 N12 C11 0.000 0.0 1 +8QV const_15 C7 C14 C15 C13 180.000 0.0 1 +8QV const_16 C10 C11 N12 C13 0.000 0.0 1 +8QV const_17 C14 C10 C11 N12 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -316,81 +377,125 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8QV chir_1 C7 N19 C16 C14 positive +8QV chir_1 C7 N19 C16 C14 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8QV plan-1 C10 0.020 -8QV plan-1 C11 0.020 -8QV plan-1 C13 0.020 -8QV plan-1 C14 0.020 -8QV plan-1 C15 0.020 -8QV plan-1 C26 0.020 -8QV plan-1 C7 0.020 -8QV plan-1 H6 0.020 -8QV plan-1 H7 0.020 -8QV plan-1 N12 0.020 -8QV plan-1 O9 0.020 -8QV plan-2 C1 0.020 -8QV plan-2 C2 0.020 -8QV plan-2 C3 0.020 -8QV plan-2 C4 0.020 -8QV plan-2 C5 0.020 -8QV plan-2 C6 0.020 -8QV plan-2 C7 0.020 -8QV plan-2 C8 0.020 -8QV plan-2 H12 0.020 -8QV plan-2 H13 0.020 -8QV plan-2 H14 0.020 -8QV plan-2 O9 0.020 -8QV plan-3 C1 0.020 -8QV plan-3 C21 0.020 -8QV plan-3 C22 0.020 -8QV plan-3 C23 0.020 -8QV plan-3 C25 0.020 -8QV plan-3 C32 0.020 -8QV plan-3 C8 0.020 -8QV plan-3 H15 0.020 -8QV plan-3 H16 0.020 -8QV plan-3 H17 0.020 -8QV plan-3 N24 0.020 -8QV plan-4 C26 0.020 -8QV plan-4 C27 0.020 -8QV plan-4 C28 0.020 -8QV plan-4 H1 0.020 -8QV plan-5 C13 0.020 -8QV plan-5 C26 0.020 -8QV plan-5 C27 0.020 -8QV plan-5 C31 0.020 -8QV plan-6 C18 0.020 -8QV plan-6 N19 0.020 -8QV plan-6 N20 0.020 -8QV plan-6 O17 0.020 -8QV plan-7 C18 0.020 -8QV plan-7 H10 0.020 -8QV plan-7 H11 0.020 -8QV plan-7 N20 0.020 +8QV plan-1 C10 0.020 +8QV plan-1 C11 0.020 +8QV plan-1 C13 0.020 +8QV plan-1 C14 0.020 +8QV plan-1 C15 0.020 +8QV plan-1 C26 0.020 +8QV plan-1 C7 0.020 +8QV plan-1 H6 0.020 +8QV plan-1 H7 0.020 +8QV plan-1 N12 0.020 +8QV plan-1 O9 0.020 +8QV plan-2 C1 0.020 +8QV plan-2 C2 0.020 +8QV plan-2 C3 0.020 +8QV plan-2 C4 0.020 +8QV plan-2 C5 0.020 +8QV plan-2 C6 0.020 +8QV plan-2 C7 0.020 +8QV plan-2 C8 0.020 +8QV plan-2 H12 0.020 +8QV plan-2 H13 0.020 +8QV plan-2 H14 0.020 +8QV plan-2 O9 0.020 +8QV plan-3 C1 0.020 +8QV plan-3 C21 0.020 +8QV plan-3 C22 0.020 +8QV plan-3 C23 0.020 +8QV plan-3 C25 0.020 +8QV plan-3 C32 0.020 +8QV plan-3 C8 0.020 +8QV plan-3 H15 0.020 +8QV plan-3 H16 0.020 +8QV plan-3 H17 0.020 +8QV plan-3 N24 0.020 +8QV plan-4 C26 0.020 +8QV plan-4 C27 0.020 +8QV plan-4 C28 0.020 +8QV plan-4 H1 0.020 +8QV plan-5 C13 0.020 +8QV plan-5 C26 0.020 +8QV plan-5 C27 0.020 +8QV plan-5 C31 0.020 +8QV plan-6 C18 0.020 +8QV plan-6 N19 0.020 +8QV plan-6 N20 0.020 +8QV plan-6 O17 0.020 +8QV plan-7 C18 0.020 +8QV plan-7 H10 0.020 +8QV plan-7 H11 0.020 +8QV plan-7 N20 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8QV ring-1 C27 NO +8QV ring-1 C28 NO +8QV ring-1 O29 NO +8QV ring-1 C30 NO +8QV ring-1 C31 NO +8QV ring-1 C26 NO +8QV ring-2 C10 NO +8QV ring-2 O9 NO +8QV ring-2 C14 NO +8QV ring-2 C7 NO +8QV ring-2 C5 NO +8QV ring-2 C4 NO +8QV ring-3 C13 YES +8QV ring-3 C15 YES +8QV ring-3 N12 YES +8QV ring-3 C11 YES +8QV ring-3 C10 YES +8QV ring-3 C14 YES +8QV ring-4 C7 NO +8QV ring-4 C16 NO +8QV ring-4 O17 NO +8QV ring-4 C18 NO +8QV ring-4 N19 NO +8QV ring-5 C5 YES +8QV ring-5 C6 YES +8QV ring-5 C4 YES +8QV ring-5 C3 YES +8QV ring-5 C2 YES +8QV ring-5 C1 YES +8QV ring-6 C8 YES +8QV ring-6 C21 YES +8QV ring-6 C25 YES +8QV ring-6 N24 YES +8QV ring-6 C23 YES +8QV ring-6 C22 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8QV SMILES ACDLabs 12.01 C=1COCCC=1c2ncc3Oc5c(C4(c3c2)COC(=N4)N)cc(cc5)c6cncc(c6)C#CC -8QV InChI InChI 1.03 InChI=1S/C27H22N4O3/c1-2-3-17-10-20(14-29-13-17)19-4-5-24-21(11-19)27(16-33-26(28)31-27)22-12-23(30-15-25(22)34-24)18-6-8-32-9-7-18/h4-6,10-15H,7-9,16H2,1H3,(H2,28,31)/t27-/m0/s1 -8QV InChIKey InChI 1.03 PAMPHNBKOPBUKU-MHZLTWQESA-N -8QV SMILES_CANONICAL CACTVS 3.385 CC#Cc1cncc(c1)c2ccc3Oc4cnc(cc4[C@]5(COC(=N5)N)c3c2)C6=CCOCC6 -8QV SMILES CACTVS 3.385 CC#Cc1cncc(c1)c2ccc3Oc4cnc(cc4[C]5(COC(=N5)N)c3c2)C6=CCOCC6 -8QV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC#Cc1cc(cnc1)c2ccc3c(c2)[C@@]4(COC(=N4)N)c5cc(ncc5O3)C6=CCOCC6 -8QV SMILES "OpenEye OEToolkits" 2.0.6 CC#Cc1cc(cnc1)c2ccc3c(c2)C4(COC(=N4)N)c5cc(ncc5O3)C6=CCOCC6 +8QV SMILES ACDLabs 12.01 "C=1COCCC=1c2ncc3Oc5c(C4(c3c2)COC(=N4)N)cc(cc5)c6cncc(c6)C#CC" +8QV InChI InChI 1.03 "InChI=1S/C27H22N4O3/c1-2-3-17-10-20(14-29-13-17)19-4-5-24-21(11-19)27(16-33-26(28)31-27)22-12-23(30-15-25(22)34-24)18-6-8-32-9-7-18/h4-6,10-15H,7-9,16H2,1H3,(H2,28,31)/t27-/m0/s1" +8QV InChIKey InChI 1.03 PAMPHNBKOPBUKU-MHZLTWQESA-N +8QV SMILES_CANONICAL CACTVS 3.385 "CC#Cc1cncc(c1)c2ccc3Oc4cnc(cc4[C@]5(COC(=N5)N)c3c2)C6=CCOCC6" +8QV SMILES CACTVS 3.385 "CC#Cc1cncc(c1)c2ccc3Oc4cnc(cc4[C]5(COC(=N5)N)c3c2)C6=CCOCC6" +8QV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC#Cc1cc(cnc1)c2ccc3c(c2)[C@@]4(COC(=N4)N)c5cc(ncc5O3)C6=CCOCC6" +8QV SMILES "OpenEye OEToolkits" 2.0.6 "CC#Cc1cc(cnc1)c2ccc3c(c2)C4(COC(=N4)N)c5cc(ncc5O3)C6=CCOCC6" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8QV acedrg 243 "dictionary generator" -8QV acedrg_database 11 "data source" -8QV rdkit 2017.03.2 "Chemoinformatics tool" -8QV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8QV acedrg 326 "dictionary generator" +8QV acedrg_database 12 "data source" +8QV rdkit 2023.03.3 "Chemoinformatics tool" +8QV servalcat 0.4.120 'optimization tool' diff --git a/8/8R2.cif b/8/8R2.cif index 985b140e7..717fcf94e 100644 --- a/8/8R2.cif +++ b/8/8R2.cif @@ -7,119 +7,169 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8R2 8R2 (2S)-2-amino-N-[4-[(2-amino-3-cyano-1H-indol-5-yl)oxy]phenyl]-3-hydroxy-propanamide NON-POLYMER 44 26 . +8R2 8R2 "(2S)-2-amino-N-[4-[(2-amino-3-cyano-1H-indol-5-yl)oxy]phenyl]-3-hydroxy-propanamide" NON-POLYMER 44 26 . data_comp_8R2 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8R2 CAM C CR16 0 42.599 -39.367 13.251 -8R2 CAY C CR56 0 41.957 -40.355 12.495 -8R2 CAW C CR5 0 42.369 -41.617 11.948 -8R2 CAF C CSP 0 43.660 -42.203 12.068 -8R2 NAA N NSP 0 44.724 -42.635 12.119 -8R2 CAS C CR5 0 41.263 -42.163 11.275 -8R2 NAB N NH2 0 41.160 -43.336 10.601 -8R2 NAP N NR5 0 40.214 -41.277 11.401 -8R2 CAX C CR56 0 40.612 -40.181 12.133 -8R2 CAL C CR16 0 39.895 -39.045 12.508 -8R2 CAK C CR16 0 40.548 -38.085 13.250 -8R2 CAV C CR6 0 41.885 -38.243 13.625 -8R2 OAQ O O2 0 42.523 -37.256 14.371 -8R2 CAU C CR6 0 42.010 -36.705 15.543 -8R2 CAJ C CR16 0 41.382 -37.466 16.514 -8R2 CAH C CR16 0 40.899 -36.852 17.660 -8R2 CAI C CR16 0 42.167 -35.342 15.712 -8R2 CAG C CR16 0 41.685 -34.732 16.859 -8R2 CAT C CR6 0 41.047 -35.479 17.844 -8R2 NAO N NH1 0 40.568 -34.821 19.001 -8R2 C C C 0 40.644 -35.235 20.289 -8R2 O O O 0 41.482 -36.027 20.700 -8R2 CA C CH1 0 39.610 -34.647 21.238 -8R2 N N NT3 1 39.058 -35.717 22.107 -8R2 CB C CH2 0 40.239 -33.557 22.112 -8R2 OG O OH1 0 39.242 -32.896 22.878 -8R2 HAM H H 0 43.504 -39.469 13.503 -8R2 HAB1 H H 0 40.371 -43.655 10.402 -8R2 HAB2 H H 0 41.882 -43.769 10.368 -8R2 HAP H H 0 39.411 -41.402 11.061 -8R2 HAL H H 0 38.993 -38.937 12.260 -8R2 HAK H H 0 40.076 -37.311 13.511 -8R2 HAJ H H 0 41.278 -38.395 16.400 -8R2 HAH H H 0 40.469 -37.369 18.320 -8R2 HAI H H 0 42.598 -34.828 15.050 -8R2 HAG H H 0 41.789 -33.802 16.973 -8R2 HAO H H 0 40.195 -34.042 18.862 -8R2 HA H H 0 38.892 -34.269 20.717 -8R2 HN1 H H 0 38.441 -35.369 22.680 -8R2 HN2 H H 0 39.722 -36.105 22.596 -8R2 H3 H H 0 38.654 -36.359 21.602 -8R2 HB1C H H 0 40.703 -32.902 21.543 -8R2 HB2C H H 0 40.903 -33.961 22.717 -8R2 HG H H 0 39.614 -32.525 23.540 +8R2 CAM CAM C CR16 0 42.489 -39.244 12.914 +8R2 CAY CAY C CR56 0 41.939 -40.260 12.126 +8R2 CAW CAW C CR5 0 42.489 -41.277 11.286 +8R2 CAF CAF C CSP 0 43.872 -41.491 11.065 +8R2 NAA NAA N NSP 0 44.988 -41.665 10.887 +8R2 CAS CAS C CR5 0 41.423 -42.005 10.739 +8R2 NAB NAB N NH2 0 41.434 -43.055 9.897 +8R2 NAP NAP N NH1 0 40.250 -41.459 11.214 +8R2 CAX CAX C CR56 0 40.540 -40.400 12.059 +8R2 CAL CAL C CR16 0 39.683 -39.563 12.763 +8R2 CAK CAK C CR16 0 40.244 -38.577 13.535 +8R2 CAV CAV C CR6 0 41.642 -38.450 13.661 +8R2 OAQ OAQ O O 0 42.232 -37.421 14.417 +8R2 CAU CAU C CR6 0 41.834 -36.823 15.626 +8R2 CAJ CAJ C CR16 0 40.999 -37.440 16.536 +8R2 CAH CAH C CR16 0 40.651 -36.791 17.704 +8R2 CAI CAI C CR16 0 42.291 -35.545 15.868 +8R2 CAG CAG C CR16 0 41.929 -34.894 17.034 +8R2 CAT CAT C CR6 0 41.096 -35.501 17.969 +8R2 NAO NAO N NH1 0 40.775 -34.769 19.149 +8R2 C C C C 0 40.183 -35.178 20.303 +8R2 O O O O 0 39.981 -36.357 20.622 +8R2 CA CA C CH1 0 39.708 -34.082 21.263 +8R2 N N N NT3 1 38.399 -34.457 21.868 +8R2 CB CB C CH2 0 40.758 -33.848 22.357 +8R2 OG OG O OH1 0 40.366 -32.778 23.206 +8R2 HAM HAM H H 0 43.423 -39.149 12.985 +8R2 HAB1 HAB1 H H 0 40.674 -43.406 9.642 +8R2 HAB2 HAB2 H H 0 42.200 -43.370 9.618 +8R2 HAP HAP H H 0 39.454 -41.736 11.025 +8R2 HAL HAL H H 0 38.748 -39.667 12.712 +8R2 HAK HAK H H 0 39.679 -38.009 14.026 +8R2 HAJ HAJ H H 0 40.687 -38.314 16.379 +8R2 HAH HAH H H 0 40.084 -37.226 18.312 +8R2 HAI HAI H H 0 42.853 -35.117 15.245 +8R2 HAG HAG H H 0 42.251 -34.023 17.194 +8R2 HAO HAO H H 0 41.014 -33.919 19.118 +8R2 HA HA H H 0 39.582 -33.272 20.752 +8R2 HN1 HN1 H H 0 38.100 -33.824 22.437 +8R2 HN2 HN2 H H 0 38.456 -35.243 22.309 +8R2 H3 H3 H H 0 37.784 -34.552 21.215 +8R2 HB1C HB1C H H 0 41.618 -33.637 21.946 +8R2 HB2C HB2C H H 0 40.865 -34.660 22.887 +8R2 HG HG H H 0 40.961 -32.673 23.798 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8R2 CAM C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]O)(H){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +8R2 CAY C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|N<3>,1|O<2>,2|H<1>} +8R2 CAW C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CN){2|C<3>,2|H<1>} +8R2 CAF C(C[5a]C[5a,6a]C[5a])(N) +8R2 NAA N(CC[5a]) +8R2 CAS C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(NHH){2|C<3>} +8R2 NAB N(C[5a]C[5a]N[5a])(H)2 +8R2 NAP N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H){1|C<2>,1|H<1>,2|C<3>} +8R2 CAX C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<2>,1|C<3>,1|N<3>,2|H<1>} +8R2 CAL C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +8R2 CAK C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +8R2 CAV C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(OC[6a]){1|H<1>,2|C<3>} +8R2 OAQ O(C[6a]C[6a]2)2 +8R2 CAU C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,2|H<1>} +8R2 CAJ C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +8R2 CAH C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +8R2 CAI C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +8R2 CAG C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +8R2 CAT C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +8R2 NAO N(C[6a]C[6a]2)(CCO)(H) +8R2 C C(NC[6a]H)(CCHN)(O) +8R2 O O(CCN) +8R2 CA C(CHHO)(NH3)(CNO)(H) +8R2 N N(CCCH)(H)3 +8R2 CB C(CCHN)(OH)(H)2 +8R2 OG O(CCHH)(H) +8R2 HAM H(C[6a]C[5a,6a]C[6a]) +8R2 HAB1 H(NC[5a]H) +8R2 HAB2 H(NC[5a]H) +8R2 HAP H(N[5a]C[5a,6a]C[5a]) +8R2 HAL H(C[6a]C[5a,6a]C[6a]) +8R2 HAK H(C[6a]C[6a]2) +8R2 HAJ H(C[6a]C[6a]2) +8R2 HAH H(C[6a]C[6a]2) +8R2 HAI H(C[6a]C[6a]2) +8R2 HAG H(C[6a]C[6a]2) +8R2 HAO H(NC[6a]C) +8R2 HA H(CCCN) +8R2 HN1 H(NCHH) +8R2 HN2 H(NCHH) +8R2 H3 H(NCHH) +8R2 HB1C H(CCHO) +8R2 HB2C H(CCHO) +8R2 HG H(OC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8R2 CAM CAY DOUBLE y 1.398 0.0100 1.398 0.0100 -8R2 CAM CAV SINGLE y 1.379 0.0100 1.379 0.0100 -8R2 CAY CAW SINGLE y 1.438 0.0100 1.438 0.0100 -8R2 CAY CAX SINGLE y 1.403 0.0100 1.403 0.0100 -8R2 CAW CAF SINGLE n 1.423 0.0100 1.423 0.0100 -8R2 CAW CAS DOUBLE y 1.408 0.0200 1.408 0.0200 -8R2 CAF NAA TRIPLE n 1.149 0.0200 1.149 0.0200 -8R2 CAS NAB SINGLE n 1.357 0.0178 1.357 0.0178 -8R2 CAS NAP SINGLE y 1.376 0.0100 1.376 0.0100 -8R2 NAP CAX SINGLE y 1.374 0.0100 1.374 0.0100 -8R2 CAX CAL DOUBLE y 1.392 0.0100 1.392 0.0100 -8R2 CAL CAK SINGLE y 1.373 0.0100 1.373 0.0100 -8R2 CAK CAV DOUBLE y 1.387 0.0131 1.387 0.0131 -8R2 CAV OAQ SINGLE n 1.388 0.0129 1.388 0.0129 -8R2 OAQ CAU SINGLE n 1.390 0.0100 1.390 0.0100 -8R2 CAU CAJ DOUBLE y 1.377 0.0120 1.377 0.0120 -8R2 CAU CAI SINGLE y 1.377 0.0120 1.377 0.0120 -8R2 CAJ CAH SINGLE y 1.383 0.0100 1.383 0.0100 -8R2 CAH CAT DOUBLE y 1.388 0.0100 1.388 0.0100 -8R2 CAI CAG DOUBLE y 1.383 0.0100 1.383 0.0100 -8R2 CAG CAT SINGLE y 1.388 0.0100 1.388 0.0100 -8R2 CAT NAO SINGLE n 1.414 0.0100 1.414 0.0100 -8R2 NAO C SINGLE n 1.350 0.0120 1.350 0.0120 -8R2 C O DOUBLE n 1.223 0.0143 1.223 0.0143 -8R2 C CA SINGLE n 1.518 0.0150 1.518 0.0150 -8R2 CA N SINGLE n 1.485 0.0100 1.485 0.0100 -8R2 CA CB SINGLE n 1.532 0.0100 1.532 0.0100 -8R2 CB OG SINGLE n 1.420 0.0140 1.420 0.0140 -8R2 CAM HAM SINGLE n 1.082 0.0130 0.944 0.0200 -8R2 NAB HAB1 SINGLE n 1.016 0.0100 0.874 0.0200 -8R2 NAB HAB2 SINGLE n 1.016 0.0100 0.874 0.0200 -8R2 NAP HAP SINGLE n 1.016 0.0100 0.881 0.0200 -8R2 CAL HAL SINGLE n 1.082 0.0130 0.942 0.0200 -8R2 CAK HAK SINGLE n 1.082 0.0130 0.943 0.0200 -8R2 CAJ HAJ SINGLE n 1.082 0.0130 0.942 0.0151 -8R2 CAH HAH SINGLE n 1.082 0.0130 0.942 0.0170 -8R2 CAI HAI SINGLE n 1.082 0.0130 0.942 0.0151 -8R2 CAG HAG SINGLE n 1.082 0.0130 0.942 0.0170 -8R2 NAO HAO SINGLE n 1.016 0.0100 0.874 0.0200 -8R2 CA HA SINGLE n 1.089 0.0100 0.964 0.0200 -8R2 N HN1 SINGLE n 1.036 0.0160 0.911 0.0200 -8R2 N HN2 SINGLE n 1.036 0.0160 0.911 0.0200 -8R2 N H3 SINGLE n 1.036 0.0160 0.911 0.0200 -8R2 CB HB1C SINGLE n 1.089 0.0100 0.984 0.0200 -8R2 CB HB2C SINGLE n 1.089 0.0100 0.984 0.0200 -8R2 OG HG SINGLE n 0.970 0.0120 0.846 0.0200 +8R2 CAM CAY DOUBLE y 1.398 0.0100 1.398 0.0100 +8R2 CAM CAV SINGLE y 1.379 0.0100 1.379 0.0100 +8R2 CAY CAW SINGLE y 1.431 0.0100 1.431 0.0100 +8R2 CAY CAX SINGLE y 1.410 0.0100 1.410 0.0100 +8R2 CAW CAF SINGLE n 1.417 0.0100 1.417 0.0100 +8R2 CAW CAS DOUBLE y 1.400 0.0200 1.400 0.0200 +8R2 CAF NAA TRIPLE n 1.143 0.0100 1.143 0.0100 +8R2 CAS NAB SINGLE n 1.346 0.0200 1.346 0.0200 +8R2 CAS NAP SINGLE y 1.376 0.0120 1.376 0.0120 +8R2 NAP CAX SINGLE y 1.384 0.0132 1.384 0.0132 +8R2 CAX CAL DOUBLE y 1.392 0.0100 1.392 0.0100 +8R2 CAL CAK SINGLE y 1.373 0.0100 1.373 0.0100 +8R2 CAK CAV DOUBLE y 1.404 0.0107 1.404 0.0107 +8R2 CAV OAQ SINGLE n 1.390 0.0161 1.390 0.0161 +8R2 OAQ CAU SINGLE n 1.393 0.0141 1.393 0.0141 +8R2 CAU CAJ DOUBLE y 1.379 0.0100 1.379 0.0100 +8R2 CAU CAI SINGLE y 1.379 0.0100 1.379 0.0100 +8R2 CAJ CAH SINGLE y 1.383 0.0100 1.383 0.0100 +8R2 CAH CAT DOUBLE y 1.387 0.0100 1.387 0.0100 +8R2 CAI CAG DOUBLE y 1.383 0.0100 1.383 0.0100 +8R2 CAG CAT SINGLE y 1.387 0.0100 1.387 0.0100 +8R2 CAT NAO SINGLE n 1.414 0.0100 1.414 0.0100 +8R2 NAO C SINGLE n 1.347 0.0111 1.347 0.0111 +8R2 C O DOUBLE n 1.234 0.0181 1.234 0.0181 +8R2 C CA SINGLE n 1.522 0.0146 1.522 0.0146 +8R2 CA N SINGLE n 1.486 0.0100 1.486 0.0100 +8R2 CA CB SINGLE n 1.532 0.0100 1.532 0.0100 +8R2 CB OG SINGLE n 1.421 0.0108 1.421 0.0108 +8R2 CAM HAM SINGLE n 1.085 0.0150 0.942 0.0200 +8R2 NAB HAB1 SINGLE n 1.013 0.0120 0.874 0.0200 +8R2 NAB HAB2 SINGLE n 1.013 0.0120 0.874 0.0200 +8R2 NAP HAP SINGLE n 1.013 0.0120 0.864 0.0100 +8R2 CAL HAL SINGLE n 1.085 0.0150 0.942 0.0198 +8R2 CAK HAK SINGLE n 1.085 0.0150 0.941 0.0192 +8R2 CAJ HAJ SINGLE n 1.085 0.0150 0.942 0.0153 +8R2 CAH HAH SINGLE n 1.085 0.0150 0.942 0.0165 +8R2 CAI HAI SINGLE n 1.085 0.0150 0.942 0.0153 +8R2 CAG HAG SINGLE n 1.085 0.0150 0.942 0.0165 +8R2 NAO HAO SINGLE n 1.013 0.0120 0.879 0.0200 +8R2 CA HA SINGLE n 1.092 0.0100 0.966 0.0200 +8R2 N HN1 SINGLE n 1.018 0.0520 0.902 0.0102 +8R2 N HN2 SINGLE n 1.018 0.0520 0.902 0.0102 +8R2 N H3 SINGLE n 1.018 0.0520 0.902 0.0102 +8R2 CB HB1C SINGLE n 1.092 0.0100 0.976 0.0180 +8R2 CB HB2C SINGLE n 1.092 0.0100 0.976 0.0180 +8R2 OG HG SINGLE n 0.972 0.0180 0.846 0.0200 loop_ _chem_comp_angle.comp_id @@ -128,81 +178,81 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8R2 CAY CAM CAV 118.662 1.50 -8R2 CAY CAM HAM 120.547 1.50 -8R2 CAV CAM HAM 120.791 1.50 -8R2 CAM CAY CAW 133.271 1.50 -8R2 CAM CAY CAX 119.355 1.50 -8R2 CAW CAY CAX 107.375 1.50 -8R2 CAY CAW CAF 125.856 1.50 -8R2 CAY CAW CAS 108.346 1.50 -8R2 CAF CAW CAS 125.798 2.00 -8R2 CAW CAF NAA 178.257 1.50 -8R2 CAW CAS NAB 129.530 1.60 -8R2 CAW CAS NAP 107.413 1.50 -8R2 NAB CAS NAP 123.056 1.89 -8R2 CAS NAB HAB1 119.832 1.50 -8R2 CAS NAB HAB2 119.832 1.50 -8R2 HAB1 NAB HAB2 120.336 1.50 -8R2 CAS NAP CAX 108.842 1.50 -8R2 CAS NAP HAP 125.111 2.08 -8R2 CAX NAP HAP 126.047 1.93 -8R2 CAY CAX NAP 108.023 1.50 -8R2 CAY CAX CAL 122.257 1.50 -8R2 NAP CAX CAL 129.720 1.50 -8R2 CAX CAL CAK 117.798 1.50 -8R2 CAX CAL HAL 121.102 1.50 -8R2 CAK CAL HAL 121.100 1.50 -8R2 CAL CAK CAV 120.881 1.50 -8R2 CAL CAK HAK 119.283 1.50 -8R2 CAV CAK HAK 119.836 1.50 -8R2 CAM CAV CAK 121.048 1.50 -8R2 CAM CAV OAQ 120.056 1.68 -8R2 CAK CAV OAQ 118.897 3.00 -8R2 CAV OAQ CAU 118.469 2.57 -8R2 OAQ CAU CAJ 119.534 3.00 -8R2 OAQ CAU CAI 119.534 3.00 -8R2 CAJ CAU CAI 120.932 1.50 -8R2 CAU CAJ CAH 119.499 1.50 -8R2 CAU CAJ HAJ 120.426 1.50 -8R2 CAH CAJ HAJ 120.075 1.50 -8R2 CAJ CAH CAT 120.421 1.50 -8R2 CAJ CAH HAH 119.799 1.50 -8R2 CAT CAH HAH 119.780 1.50 -8R2 CAU CAI CAG 119.499 1.50 -8R2 CAU CAI HAI 120.426 1.50 -8R2 CAG CAI HAI 120.075 1.50 -8R2 CAI CAG CAT 120.421 1.50 -8R2 CAI CAG HAG 119.799 1.50 -8R2 CAT CAG HAG 119.780 1.50 -8R2 CAH CAT CAG 119.227 1.50 -8R2 CAH CAT NAO 120.386 3.00 -8R2 CAG CAT NAO 120.386 3.00 -8R2 CAT NAO C 127.651 1.50 -8R2 CAT NAO HAO 115.896 1.69 -8R2 C NAO HAO 116.454 1.63 -8R2 NAO C O 123.968 1.50 -8R2 NAO C CA 115.069 1.50 -8R2 O C CA 120.964 1.62 -8R2 C CA N 109.935 2.65 -8R2 C CA CB 111.511 2.91 -8R2 C CA HA 108.362 1.50 -8R2 N CA CB 109.569 1.50 -8R2 N CA HA 109.126 1.50 -8R2 CB CA HA 109.815 1.50 -8R2 CA N HN1 110.870 3.00 -8R2 CA N HN2 110.870 3.00 -8R2 CA N H3 110.870 3.00 -8R2 HN1 N HN2 109.028 2.41 -8R2 HN1 N H3 109.028 2.41 -8R2 HN2 N H3 109.028 2.41 -8R2 CA CB OG 110.360 1.59 -8R2 CA CB HB1C 109.579 1.50 -8R2 CA CB HB2C 109.579 1.50 -8R2 OG CB HB1C 109.411 1.50 -8R2 OG CB HB2C 109.411 1.50 -8R2 HB1C CB HB2C 108.070 1.50 -8R2 CB OG HG 108.529 2.94 +8R2 CAY CAM CAV 118.603 1.50 +8R2 CAY CAM HAM 120.530 1.50 +8R2 CAV CAM HAM 120.867 1.50 +8R2 CAM CAY CAW 133.158 3.00 +8R2 CAM CAY CAX 119.487 1.50 +8R2 CAW CAY CAX 107.354 1.50 +8R2 CAY CAW CAF 124.851 2.37 +8R2 CAY CAW CAS 108.278 1.50 +8R2 CAF CAW CAS 126.871 3.00 +8R2 CAW CAF NAA 180.000 3.00 +8R2 CAW CAS NAB 130.232 3.00 +8R2 CAW CAS NAP 107.336 1.74 +8R2 NAB CAS NAP 122.432 3.00 +8R2 CAS NAB HAB1 119.177 3.00 +8R2 CAS NAB HAB2 119.177 3.00 +8R2 HAB1 NAB HAB2 121.647 3.00 +8R2 CAS NAP CAX 108.936 1.50 +8R2 CAS NAP HAP 125.700 1.50 +8R2 CAX NAP HAP 125.364 2.80 +8R2 CAY CAX NAP 108.096 1.50 +8R2 CAY CAX CAL 122.244 1.50 +8R2 NAP CAX CAL 129.661 1.50 +8R2 CAX CAL CAK 117.812 1.50 +8R2 CAX CAL HAL 121.165 1.50 +8R2 CAK CAL HAL 121.028 1.50 +8R2 CAL CAK CAV 120.829 1.50 +8R2 CAL CAK HAK 119.338 1.50 +8R2 CAV CAK HAK 119.833 1.50 +8R2 CAM CAV CAK 121.020 1.50 +8R2 CAM CAV OAQ 120.446 3.00 +8R2 CAK CAV OAQ 118.534 3.00 +8R2 CAV OAQ CAU 118.073 3.00 +8R2 OAQ CAU CAJ 119.491 3.00 +8R2 OAQ CAU CAI 119.491 3.00 +8R2 CAJ CAU CAI 121.017 1.50 +8R2 CAU CAJ CAH 119.430 1.50 +8R2 CAU CAJ HAJ 120.417 1.50 +8R2 CAH CAJ HAJ 120.153 1.50 +8R2 CAJ CAH CAT 120.449 1.50 +8R2 CAJ CAH HAH 119.790 1.50 +8R2 CAT CAH HAH 119.762 1.50 +8R2 CAU CAI CAG 119.430 1.50 +8R2 CAU CAI HAI 120.417 1.50 +8R2 CAG CAI HAI 120.153 1.50 +8R2 CAI CAG CAT 120.449 1.50 +8R2 CAI CAG HAG 119.790 1.50 +8R2 CAT CAG HAG 119.762 1.50 +8R2 CAH CAT CAG 119.225 1.50 +8R2 CAH CAT NAO 120.387 3.00 +8R2 CAG CAT NAO 120.387 3.00 +8R2 CAT NAO C 127.536 1.52 +8R2 CAT NAO HAO 115.880 3.00 +8R2 C NAO HAO 116.584 3.00 +8R2 NAO C O 124.677 1.50 +8R2 NAO C CA 115.879 1.50 +8R2 O C CA 119.445 1.50 +8R2 C CA N 109.752 3.00 +8R2 C CA CB 111.356 3.00 +8R2 C CA HA 107.697 1.50 +8R2 N CA CB 109.583 1.50 +8R2 N CA HA 108.761 1.51 +8R2 CB CA HA 110.153 1.62 +8R2 CA N HN1 110.601 3.00 +8R2 CA N HN2 110.601 3.00 +8R2 CA N H3 110.601 3.00 +8R2 HN1 N HN2 109.032 3.00 +8R2 HN1 N H3 109.032 3.00 +8R2 HN2 N H3 109.032 3.00 +8R2 CA CB OG 110.360 2.52 +8R2 CA CB HB1C 109.579 1.50 +8R2 CA CB HB2C 109.579 1.50 +8R2 OG CB HB1C 109.353 1.50 +8R2 OG CB HB2C 109.353 1.50 +8R2 HB1C CB HB2C 108.095 1.88 +8R2 CB OG HG 108.539 3.00 loop_ _chem_comp_tor.comp_id @@ -214,32 +264,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8R2 const_22 CAV CAM CAY CAW 180.000 10.0 2 -8R2 const_58 CAY CAM CAV OAQ 180.000 10.0 2 -8R2 const_38 CAL CAK CAV OAQ 180.000 10.0 2 -8R2 sp2_sp2_5 CAM CAV OAQ CAU 180.000 5.0 2 -8R2 sp2_sp2_7 CAJ CAU OAQ CAV 180.000 5.0 2 -8R2 const_sp2_sp2_2 CAH CAJ CAU OAQ 180.000 5.0 2 -8R2 const_62 CAG CAI CAU OAQ 180.000 10.0 2 -8R2 const_sp2_sp2_5 CAT CAH CAJ CAU 0.000 5.0 2 -8R2 const_10 CAJ CAH CAT NAO 180.000 10.0 2 -8R2 const_17 CAT CAG CAI CAU 0.000 10.0 2 -8R2 const_14 CAI CAG CAT NAO 180.000 10.0 2 -8R2 sp2_sp2_9 CAH CAT NAO C 180.000 5.0 2 -8R2 sp2_sp2_15 O C NAO CAT 0.000 5.0 2 -8R2 const_44 CAF CAW CAY CAM 0.000 10.0 2 -8R2 const_26 NAP CAX CAY CAM 180.000 10.0 2 -8R2 sp2_sp3_1 NAO C CA N 0.000 10.0 6 -8R2 sp3_sp3_1 C CA N HN1 180.000 10.0 3 -8R2 sp3_sp3_10 C CA CB OG 180.000 10.0 3 -8R2 sp3_sp3_19 CA CB OG HG 180.000 10.0 3 -8R2 other_tor_1 NAA CAF CAW CAY 90.000 10.0 1 -8R2 const_48 NAB CAS CAW CAF 0.000 10.0 2 -8R2 sp2_sp2_1 CAW CAS NAB HAB1 180.000 5.0 2 -8R2 const_51 NAB CAS NAP CAX 180.000 10.0 2 -8R2 const_53 CAY CAX NAP CAS 0.000 10.0 2 -8R2 const_29 CAK CAL CAX CAY 0.000 10.0 2 -8R2 const_33 CAV CAK CAL CAX 0.000 10.0 2 +8R2 const_0 CAV CAM CAY CAW 180.000 0.0 1 +8R2 const_1 CAY CAM CAV OAQ 180.000 0.0 1 +8R2 const_2 CAL CAK CAV OAQ 180.000 0.0 1 +8R2 sp2_sp2_1 CAM CAV OAQ CAU 180.000 5.0 2 +8R2 sp2_sp2_2 CAJ CAU OAQ CAV 180.000 5.0 2 +8R2 const_3 CAH CAJ CAU OAQ 180.000 0.0 1 +8R2 const_4 CAG CAI CAU OAQ 180.000 0.0 1 +8R2 const_5 CAT CAH CAJ CAU 0.000 0.0 1 +8R2 const_6 CAJ CAH CAT NAO 180.000 0.0 1 +8R2 const_7 CAT CAG CAI CAU 0.000 0.0 1 +8R2 const_8 CAI CAG CAT NAO 180.000 0.0 1 +8R2 sp2_sp2_3 CAH CAT NAO C 180.000 5.0 2 +8R2 sp2_sp2_4 O C NAO CAT 0.000 5.0 2 +8R2 const_9 CAF CAW CAY CAM 0.000 0.0 1 +8R2 const_10 NAP CAX CAY CAM 180.000 0.0 1 +8R2 sp2_sp3_1 NAO C CA N 0.000 20.0 6 +8R2 sp3_sp3_1 C CA N HN1 180.000 10.0 3 +8R2 sp3_sp3_2 C CA CB OG 180.000 10.0 3 +8R2 sp3_sp3_3 CA CB OG HG 180.000 10.0 3 +8R2 const_11 NAB CAS CAW CAF 0.000 0.0 1 +8R2 sp2_sp2_5 CAW CAS NAB HAB1 180.000 5.0 2 +8R2 const_12 NAB CAS NAP CAX 180.000 0.0 1 +8R2 const_13 CAY CAX NAP CAS 0.000 0.0 1 +8R2 const_14 CAK CAL CAX CAY 0.000 0.0 1 +8R2 const_15 CAV CAK CAL CAX 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -256,46 +305,75 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8R2 plan-1 CAF 0.020 -8R2 plan-1 CAK 0.020 -8R2 plan-1 CAL 0.020 -8R2 plan-1 CAM 0.020 -8R2 plan-1 CAS 0.020 -8R2 plan-1 CAV 0.020 -8R2 plan-1 CAW 0.020 -8R2 plan-1 CAX 0.020 -8R2 plan-1 CAY 0.020 -8R2 plan-1 HAK 0.020 -8R2 plan-1 HAL 0.020 -8R2 plan-1 HAM 0.020 -8R2 plan-1 HAP 0.020 -8R2 plan-1 NAB 0.020 -8R2 plan-1 NAP 0.020 -8R2 plan-1 OAQ 0.020 -8R2 plan-2 CAG 0.020 -8R2 plan-2 CAH 0.020 -8R2 plan-2 CAI 0.020 -8R2 plan-2 CAJ 0.020 -8R2 plan-2 CAT 0.020 -8R2 plan-2 CAU 0.020 -8R2 plan-2 HAG 0.020 -8R2 plan-2 HAH 0.020 -8R2 plan-2 HAI 0.020 -8R2 plan-2 HAJ 0.020 -8R2 plan-2 NAO 0.020 -8R2 plan-2 OAQ 0.020 -8R2 plan-3 CAS 0.020 -8R2 plan-3 HAB1 0.020 -8R2 plan-3 HAB2 0.020 -8R2 plan-3 NAB 0.020 -8R2 plan-4 C 0.020 -8R2 plan-4 CAT 0.020 -8R2 plan-4 HAO 0.020 -8R2 plan-4 NAO 0.020 -8R2 plan-5 C 0.020 -8R2 plan-5 CA 0.020 -8R2 plan-5 NAO 0.020 -8R2 plan-5 O 0.020 +8R2 plan-1 CAK 0.020 +8R2 plan-1 CAL 0.020 +8R2 plan-1 CAM 0.020 +8R2 plan-1 CAV 0.020 +8R2 plan-1 CAW 0.020 +8R2 plan-1 CAX 0.020 +8R2 plan-1 CAY 0.020 +8R2 plan-1 HAK 0.020 +8R2 plan-1 HAL 0.020 +8R2 plan-1 HAM 0.020 +8R2 plan-1 NAP 0.020 +8R2 plan-1 OAQ 0.020 +8R2 plan-2 CAG 0.020 +8R2 plan-2 CAH 0.020 +8R2 plan-2 CAI 0.020 +8R2 plan-2 CAJ 0.020 +8R2 plan-2 CAT 0.020 +8R2 plan-2 CAU 0.020 +8R2 plan-2 HAG 0.020 +8R2 plan-2 HAH 0.020 +8R2 plan-2 HAI 0.020 +8R2 plan-2 HAJ 0.020 +8R2 plan-2 NAO 0.020 +8R2 plan-2 OAQ 0.020 +8R2 plan-3 CAF 0.020 +8R2 plan-3 CAL 0.020 +8R2 plan-3 CAM 0.020 +8R2 plan-3 CAS 0.020 +8R2 plan-3 CAW 0.020 +8R2 plan-3 CAX 0.020 +8R2 plan-3 CAY 0.020 +8R2 plan-3 HAP 0.020 +8R2 plan-3 NAB 0.020 +8R2 plan-3 NAP 0.020 +8R2 plan-4 CAS 0.020 +8R2 plan-4 HAB1 0.020 +8R2 plan-4 HAB2 0.020 +8R2 plan-4 NAB 0.020 +8R2 plan-5 C 0.020 +8R2 plan-5 CAT 0.020 +8R2 plan-5 HAO 0.020 +8R2 plan-5 NAO 0.020 +8R2 plan-6 C 0.020 +8R2 plan-6 CA 0.020 +8R2 plan-6 NAO 0.020 +8R2 plan-6 O 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8R2 ring-1 CAM YES +8R2 ring-1 CAY YES +8R2 ring-1 CAX YES +8R2 ring-1 CAL YES +8R2 ring-1 CAK YES +8R2 ring-1 CAV YES +8R2 ring-2 CAU YES +8R2 ring-2 CAJ YES +8R2 ring-2 CAH YES +8R2 ring-2 CAI YES +8R2 ring-2 CAG YES +8R2 ring-2 CAT YES +8R2 ring-3 CAY YES +8R2 ring-3 CAW YES +8R2 ring-3 CAS YES +8R2 ring-3 NAP YES +8R2 ring-3 CAX YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -303,20 +381,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8R2 SMILES ACDLabs 12.01 O=C(Nc3ccc(Oc1cc2c(cc1)nc(c2C#N)N)cc3)C(N)CO -8R2 InChI InChI 1.03 InChI=1S/C18H17N5O3/c19-8-14-13-7-12(5-6-16(13)23-17(14)21)26-11-3-1-10(2-4-11)22-18(25)15(20)9-24/h1-7,15,23-24H,9,20-21H2,(H,22,25)/t15-/m0/s1 -8R2 InChIKey InChI 1.03 COLOVWUHIINYEF-HNNXBMFYSA-N -8R2 SMILES_CANONICAL CACTVS 3.385 N[C@@H](CO)C(=O)Nc1ccc(Oc2ccc3[nH]c(N)c(C#N)c3c2)cc1 -8R2 SMILES CACTVS 3.385 N[CH](CO)C(=O)Nc1ccc(Oc2ccc3[nH]c(N)c(C#N)c3c2)cc1 -8R2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(ccc1NC(=O)[C@H](CO)N)Oc2ccc3c(c2)c(c([nH]3)N)C#N -8R2 SMILES "OpenEye OEToolkits" 1.7.6 c1cc(ccc1NC(=O)C(CO)N)Oc2ccc3c(c2)c(c([nH]3)N)C#N +8R2 SMILES ACDLabs 12.01 "O=C(Nc3ccc(Oc1cc2c(cc1)nc(c2C#N)N)cc3)C(N)CO" +8R2 InChI InChI 1.03 "InChI=1S/C18H17N5O3/c19-8-14-13-7-12(5-6-16(13)23-17(14)21)26-11-3-1-10(2-4-11)22-18(25)15(20)9-24/h1-7,15,23-24H,9,20-21H2,(H,22,25)/t15-/m0/s1" +8R2 InChIKey InChI 1.03 COLOVWUHIINYEF-HNNXBMFYSA-N +8R2 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CO)C(=O)Nc1ccc(Oc2ccc3[nH]c(N)c(C#N)c3c2)cc1" +8R2 SMILES CACTVS 3.385 "N[CH](CO)C(=O)Nc1ccc(Oc2ccc3[nH]c(N)c(C#N)c3c2)cc1" +8R2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1NC(=O)[C@H](CO)N)Oc2ccc3c(c2)c(c([nH]3)N)C#N" +8R2 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1NC(=O)C(CO)N)Oc2ccc3c(c2)c(c([nH]3)N)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8R2 acedrg 243 "dictionary generator" -8R2 acedrg_database 11 "data source" -8R2 rdkit 2017.03.2 "Chemoinformatics tool" -8R2 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8R2 acedrg 326 "dictionary generator" +8R2 acedrg_database 12 "data source" +8R2 rdkit 2023.03.3 "Chemoinformatics tool" +8R2 servalcat 0.4.120 'optimization tool' diff --git a/8/8S1.cif b/8/8S1.cif index 9159a1a57..f15a72213 100644 --- a/8/8S1.cif +++ b/8/8S1.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,74 +7,103 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8S1 8S1 5-amino-1-(2-chlorophenyl)-1H-pyrazole-4-carbonitrile NON-POLYMER 22 15 . -# +8S1 8S1 "5-amino-1-(2-chlorophenyl)-1H-pyrazole-4-carbonitrile" NON-POLYMER 22 15 . + data_comp_8S1 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8S1 N1 N NRD5 0 -15.261 -12.261 34.508 -8S1 N3 N NH2 0 -14.725 -11.343 31.113 -8S1 C4 C CR6 0 -17.066 -12.031 32.903 -8S1 C5 C CR16 0 -17.888 -10.989 33.287 -8S1 C6 C CR16 0 -19.242 -11.033 32.985 -8S1 C7 C CR16 0 -19.773 -12.110 32.302 -8S1 C8 C CR16 0 -18.961 -13.153 31.915 -8S1 C10 C CR5 0 -14.622 -11.667 32.427 -8S1 C1 C CSP 0 -12.173 -11.526 32.827 -8S1 C2 C CR5 0 -13.507 -11.763 33.237 -8S1 C3 C CR15 0 -13.939 -12.126 34.493 -8S1 N2 N NR5 0 -15.680 -11.975 33.219 -8S1 C9 C CR6 0 -17.603 -13.114 32.217 -8S1 CL1 CL CL 0 -16.601 -14.430 31.724 -8S1 N4 N NSP 0 -11.085 -11.365 32.496 -8S1 H1 H H 0 -15.264 -11.795 30.593 -8S1 H2 H H 0 -14.253 -10.684 30.787 -8S1 H3 H H 0 -17.526 -10.258 33.751 -8S1 H4 H H 0 -19.801 -10.320 33.248 -8S1 H5 H H 0 -20.690 -12.134 32.100 -8S1 H6 H H 0 -19.318 -13.887 31.451 -8S1 H7 H H 0 -13.387 -12.264 35.251 +8S1 N1 N1 N N20 0 -0.192 -0.482 2.021 +8S1 N3 N2 N NH2 0 2.150 -0.930 -0.631 +8S1 C4 C1 C CR6 0 -0.688 0.359 -0.196 +8S1 C5 C2 C CR16 0 -0.152 1.351 -0.998 +8S1 C6 C3 C CR16 0 -0.957 2.100 -1.824 +8S1 C7 C4 C CR16 0 -2.317 1.914 -1.825 +8S1 C8 C5 C CR16 0 -2.881 0.970 -1.002 +8S1 C10 C6 C CR5 0 1.438 -0.857 0.505 +8S1 C1 C7 C CSP 0 3.021 -2.063 2.055 +8S1 C2 C8 C CR5 0 1.811 -1.393 1.757 +8S1 C3 C9 C CR15 0 0.791 -1.131 2.613 +8S1 N2 N3 N NH0 0 0.170 -0.372 0.689 +8S1 C9 C10 C CR6 0 -2.074 0.219 -0.155 +8S1 CL1 CL1 CL CL 0 -2.831 -0.973 0.839 +8S1 N4 N4 N NSP 0 3.998 -2.603 2.296 +8S1 H1 H1 H H 0 1.842 -0.607 -1.378 +8S1 H2 H2 H H 0 2.939 -1.305 -0.631 +8S1 H3 H3 H H 0 0.776 1.482 -1.010 +8S1 H4 H4 H H 0 -0.571 2.749 -2.389 +8S1 H5 H5 H H 0 -2.863 2.432 -2.387 +8S1 H6 H6 H H 0 -3.811 0.841 -1.001 +8S1 H7 H7 H H 0 0.782 -1.368 3.525 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8S1 N1 N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<2>,1|N<3>,2|C<3>} +8S1 N3 N(C[5a]C[5a]N[5a])(H)2 +8S1 C4 C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]Cl)(C[6a]C[6a]H){1|N<3>,2|H<1>,3|C<3>} +8S1 C5 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>} +8S1 C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +8S1 C7 C[6a](C[6a]C[6a]H)2(H){1|Cl<1>,1|C<3>,1|H<1>} +8S1 C8 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +8S1 C10 C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH){1|H<1>,2|C<3>} +8S1 C1 C(C[5a]C[5a]2)(N) +8S1 C2 C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CN){1|C<3>} +8S1 C3 C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|N<3>} +8S1 N2 N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){1|Cl<1>,1|C<2>,2|C<3>,2|H<1>} +8S1 C9 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(Cl){1|N<2>,2|C<3>,2|H<1>} +8S1 CL1 Cl(C[6a]C[6a]2) +8S1 N4 N(CC[5a]) +8S1 H1 H(NC[5a]H) +8S1 H2 H(NC[5a]H) +8S1 H3 H(C[6a]C[6a]2) +8S1 H4 H(C[6a]C[6a]2) +8S1 H5 H(C[6a]C[6a]2) +8S1 H6 H(C[6a]C[6a]2) +8S1 H7 H(C[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8S1 N3 C10 SINGLE n 1.357 0.0178 1.357 0.0178 -8S1 C9 CL1 SINGLE n 1.725 0.0100 1.725 0.0100 -8S1 C8 C9 DOUBLE y 1.388 0.0100 1.388 0.0100 -8S1 C7 C8 SINGLE y 1.374 0.0100 1.374 0.0100 -8S1 C4 C9 SINGLE y 1.385 0.0100 1.385 0.0100 -8S1 C6 C7 DOUBLE y 1.377 0.0126 1.377 0.0126 -8S1 C1 N4 TRIPLE n 1.149 0.0200 1.149 0.0200 -8S1 C10 C2 DOUBLE y 1.389 0.0159 1.389 0.0159 -8S1 C10 N2 SINGLE y 1.361 0.0118 1.361 0.0118 -8S1 C1 C2 SINGLE n 1.415 0.0100 1.415 0.0100 -8S1 C4 N2 SINGLE n 1.423 0.0100 1.423 0.0100 -8S1 C4 C5 DOUBLE y 1.377 0.0100 1.377 0.0100 -8S1 C5 C6 SINGLE y 1.384 0.0100 1.384 0.0100 -8S1 C2 C3 SINGLE y 1.371 0.0200 1.371 0.0200 -8S1 N1 N2 SINGLE y 1.384 0.0100 1.384 0.0100 -8S1 N1 C3 DOUBLE y 1.323 0.0123 1.323 0.0123 -8S1 N3 H1 SINGLE n 1.016 0.0100 0.874 0.0200 -8S1 N3 H2 SINGLE n 1.016 0.0100 0.874 0.0200 -8S1 C5 H3 SINGLE n 1.082 0.0130 0.938 0.0100 -8S1 C6 H4 SINGLE n 1.082 0.0130 0.943 0.0172 -8S1 C7 H5 SINGLE n 1.082 0.0130 0.939 0.0165 -8S1 C8 H6 SINGLE n 1.082 0.0130 0.939 0.0138 -8S1 C3 H7 SINGLE n 1.082 0.0130 0.948 0.0100 +8S1 N3 C10 SINGLE n 1.339 0.0117 1.339 0.0117 +8S1 C9 CL1 SINGLE n 1.726 0.0100 1.726 0.0100 +8S1 C8 C9 DOUBLE y 1.390 0.0123 1.390 0.0123 +8S1 C7 C8 SINGLE y 1.375 0.0100 1.375 0.0100 +8S1 C4 C9 SINGLE y 1.383 0.0124 1.383 0.0124 +8S1 C6 C7 DOUBLE y 1.376 0.0129 1.376 0.0129 +8S1 C1 N4 TRIPLE n 1.142 0.0107 1.142 0.0107 +8S1 C10 C2 DOUBLE y 1.417 0.0200 1.417 0.0200 +8S1 C10 N2 SINGLE y 1.365 0.0105 1.365 0.0105 +8S1 C1 C2 SINGLE n 1.415 0.0100 1.415 0.0100 +8S1 C4 N2 SINGLE n 1.425 0.0100 1.425 0.0100 +8S1 C4 C5 DOUBLE y 1.379 0.0100 1.379 0.0100 +8S1 C5 C6 SINGLE y 1.377 0.0122 1.377 0.0122 +8S1 C2 C3 SINGLE y 1.361 0.0187 1.361 0.0187 +8S1 N1 N2 SINGLE y 1.381 0.0100 1.381 0.0100 +8S1 N1 C3 DOUBLE y 1.317 0.0100 1.317 0.0100 +8S1 N3 H1 SINGLE n 1.013 0.0120 0.874 0.0200 +8S1 N3 H2 SINGLE n 1.013 0.0120 0.874 0.0200 +8S1 C5 H3 SINGLE n 1.085 0.0150 0.938 0.0100 +8S1 C6 H4 SINGLE n 1.085 0.0150 0.943 0.0182 +8S1 C7 H5 SINGLE n 1.085 0.0150 0.940 0.0189 +8S1 C8 H6 SINGLE n 1.085 0.0150 0.939 0.0138 +8S1 C3 H7 SINGLE n 1.085 0.0150 0.943 0.0101 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -83,41 +111,42 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8S1 N2 N1 C3 104.171 1.50 -8S1 C10 N3 H1 119.952 1.50 -8S1 C10 N3 H2 119.952 1.50 -8S1 H1 N3 H2 120.096 1.50 -8S1 C9 C4 N2 120.816 1.50 -8S1 C9 C4 C5 119.687 1.50 -8S1 N2 C4 C5 119.497 1.50 -8S1 C4 C5 C6 119.483 1.50 -8S1 C4 C5 H3 119.852 1.50 -8S1 C6 C5 H3 120.665 1.50 -8S1 C7 C6 C5 120.482 1.50 -8S1 C7 C6 H4 119.924 1.50 -8S1 C5 C6 H4 119.595 1.50 -8S1 C8 C7 C6 120.211 1.50 -8S1 C8 C7 H5 119.773 1.50 -8S1 C6 C7 H5 120.015 1.50 -8S1 C9 C8 C7 119.621 1.50 -8S1 C9 C8 H6 120.001 1.50 -8S1 C7 C8 H6 120.378 1.50 -8S1 N3 C10 C2 129.451 1.60 -8S1 N3 C10 N2 122.785 2.04 -8S1 C2 C10 N2 107.764 2.30 -8S1 N4 C1 C2 178.257 1.50 -8S1 C10 C2 C1 125.235 2.00 -8S1 C10 C2 C3 107.691 2.27 -8S1 C1 C2 C3 127.073 1.90 -8S1 C2 C3 N1 109.236 1.50 -8S1 C2 C3 H7 126.595 2.15 -8S1 N1 C3 H7 124.169 1.50 -8S1 C10 N2 C4 129.424 1.50 -8S1 C10 N2 N1 111.137 1.50 -8S1 C4 N2 N1 119.439 1.50 -8S1 CL1 C9 C8 119.101 1.50 -8S1 CL1 C9 C4 120.384 1.50 -8S1 C8 C9 C4 120.515 1.50 +8S1 N2 N1 C3 103.887 1.50 +8S1 C10 N3 H1 120.041 3.00 +8S1 C10 N3 H2 120.041 3.00 +8S1 H1 N3 H2 119.918 3.00 +8S1 C9 C4 N2 120.904 1.50 +8S1 C9 C4 C5 119.341 1.50 +8S1 N2 C4 C5 119.755 1.50 +8S1 C4 C5 C6 120.210 1.50 +8S1 C4 C5 H3 119.580 1.50 +8S1 C6 C5 H3 120.210 1.50 +8S1 C7 C6 C5 120.566 1.50 +8S1 C7 C6 H4 119.870 1.50 +8S1 C5 C6 H4 119.565 1.50 +8S1 C8 C7 C6 120.371 1.50 +8S1 C8 C7 H5 119.681 1.50 +8S1 C6 C7 H5 119.947 1.50 +8S1 C9 C8 C7 119.503 1.50 +8S1 C9 C8 H6 120.116 1.50 +8S1 C7 C8 H6 120.381 1.50 +8S1 N3 C10 C2 128.955 3.00 +8S1 N3 C10 N2 124.898 3.00 +8S1 C2 C10 N2 106.147 1.50 +8S1 N4 C1 C2 180.000 3.00 +8S1 C10 C2 C1 124.827 3.00 +8S1 C10 C2 C3 107.809 3.00 +8S1 C1 C2 C3 127.363 2.21 +8S1 C2 C3 N1 110.969 1.50 +8S1 C2 C3 H7 124.903 1.50 +8S1 N1 C3 H7 124.128 3.00 +8S1 C10 N2 C4 129.246 1.59 +8S1 C10 N2 N1 111.188 1.50 +8S1 C4 N2 N1 119.566 2.30 +8S1 CL1 C9 C8 119.516 1.50 +8S1 CL1 C9 C4 120.475 1.50 +8S1 C8 C9 C4 120.009 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -128,69 +157,88 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8S1 const_39 C2 C3 N1 N2 0.000 10.0 2 -8S1 const_sp2_sp2_1 C3 N1 N2 C10 0.000 5.0 2 -8S1 sp2_sp2_1 C2 C10 N3 H1 180.000 5.0 2 -8S1 sp2_sp2_5 C9 C4 N2 C10 180.000 5.0 2 -8S1 const_18 N2 C4 C9 CL1 0.000 10.0 2 -8S1 const_35 C9 C4 C5 C6 0.000 10.0 2 -8S1 const_31 C4 C5 C6 C7 0.000 10.0 2 -8S1 const_27 C5 C6 C7 C8 0.000 10.0 2 -8S1 const_23 C6 C7 C8 C9 0.000 10.0 2 -8S1 const_20 C7 C8 C9 CL1 180.000 10.0 2 -8S1 const_sp2_sp2_6 N3 C10 N2 C4 0.000 5.0 2 -8S1 const_10 N3 C10 C2 C1 0.000 10.0 2 -8S1 other_tor_1 N4 C1 C2 C10 90.000 10.0 1 -8S1 const_13 C1 C2 C3 N1 180.000 10.0 2 +8S1 const_0 C2 C3 N1 N2 0.000 0.0 1 +8S1 const_1 C3 N1 N2 C10 0.000 0.0 1 +8S1 sp2_sp2_1 C2 C10 N3 H1 180.000 5.0 2 +8S1 sp2_sp2_2 C9 C4 N2 C10 180.000 5.0 2 +8S1 const_2 N2 C4 C9 CL1 0.000 0.0 1 +8S1 const_3 C9 C4 C5 C6 0.000 0.0 1 +8S1 const_4 C4 C5 C6 C7 0.000 0.0 1 +8S1 const_5 C5 C6 C7 C8 0.000 0.0 1 +8S1 const_6 C6 C7 C8 C9 0.000 0.0 1 +8S1 const_7 C7 C8 C9 CL1 180.000 0.0 1 +8S1 const_8 N3 C10 N2 C4 0.000 0.0 1 +8S1 const_9 N3 C10 C2 C1 0.000 0.0 1 +8S1 const_10 C1 C2 C3 N1 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8S1 plan-1 C1 0.020 -8S1 plan-1 C10 0.020 -8S1 plan-1 C2 0.020 -8S1 plan-1 C3 0.020 -8S1 plan-1 C4 0.020 -8S1 plan-1 H7 0.020 -8S1 plan-1 N1 0.020 -8S1 plan-1 N2 0.020 -8S1 plan-1 N3 0.020 -8S1 plan-2 C4 0.020 -8S1 plan-2 C5 0.020 -8S1 plan-2 C6 0.020 -8S1 plan-2 C7 0.020 -8S1 plan-2 C8 0.020 -8S1 plan-2 C9 0.020 -8S1 plan-2 CL1 0.020 -8S1 plan-2 H3 0.020 -8S1 plan-2 H4 0.020 -8S1 plan-2 H5 0.020 -8S1 plan-2 H6 0.020 -8S1 plan-2 N2 0.020 -8S1 plan-3 C10 0.020 -8S1 plan-3 H1 0.020 -8S1 plan-3 H2 0.020 -8S1 plan-3 N3 0.020 +8S1 plan-1 C1 0.020 +8S1 plan-1 C10 0.020 +8S1 plan-1 C2 0.020 +8S1 plan-1 C3 0.020 +8S1 plan-1 C4 0.020 +8S1 plan-1 H7 0.020 +8S1 plan-1 N1 0.020 +8S1 plan-1 N2 0.020 +8S1 plan-1 N3 0.020 +8S1 plan-2 C4 0.020 +8S1 plan-2 C5 0.020 +8S1 plan-2 C6 0.020 +8S1 plan-2 C7 0.020 +8S1 plan-2 C8 0.020 +8S1 plan-2 C9 0.020 +8S1 plan-2 CL1 0.020 +8S1 plan-2 H3 0.020 +8S1 plan-2 H4 0.020 +8S1 plan-2 H5 0.020 +8S1 plan-2 H6 0.020 +8S1 plan-2 N2 0.020 +8S1 plan-3 C10 0.020 +8S1 plan-3 H1 0.020 +8S1 plan-3 H2 0.020 +8S1 plan-3 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8S1 ring-1 N1 YES +8S1 ring-1 C10 YES +8S1 ring-1 C2 YES +8S1 ring-1 C3 YES +8S1 ring-1 N2 YES +8S1 ring-2 C4 YES +8S1 ring-2 C5 YES +8S1 ring-2 C6 YES +8S1 ring-2 C7 YES +8S1 ring-2 C8 YES +8S1 ring-2 C9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8S1 SMILES ACDLabs 12.01 n1cc(c(N)n1c2ccccc2Cl)C#N -8S1 InChI InChI 1.03 InChI=1S/C10H7ClN4/c11-8-3-1-2-4-9(8)15-10(13)7(5-12)6-14-15/h1-4,6H,13H2 -8S1 InChIKey InChI 1.03 FAKNEJZRRRHJEU-UHFFFAOYSA-N -8S1 SMILES_CANONICAL CACTVS 3.385 Nc1n(ncc1C#N)c2ccccc2Cl -8S1 SMILES CACTVS 3.385 Nc1n(ncc1C#N)c2ccccc2Cl -8S1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1ccc(c(c1)n2c(c(cn2)C#N)N)Cl -8S1 SMILES "OpenEye OEToolkits" 2.0.6 c1ccc(c(c1)n2c(c(cn2)C#N)N)Cl +8S1 SMILES ACDLabs 12.01 "n1cc(c(N)n1c2ccccc2Cl)C#N" +8S1 InChI InChI 1.03 "InChI=1S/C10H7ClN4/c11-8-3-1-2-4-9(8)15-10(13)7(5-12)6-14-15/h1-4,6H,13H2" +8S1 InChIKey InChI 1.03 FAKNEJZRRRHJEU-UHFFFAOYSA-N +8S1 SMILES_CANONICAL CACTVS 3.385 "Nc1n(ncc1C#N)c2ccccc2Cl" +8S1 SMILES CACTVS 3.385 "Nc1n(ncc1C#N)c2ccccc2Cl" +8S1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)n2c(c(cn2)C#N)N)Cl" +8S1 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)n2c(c(cn2)C#N)N)Cl" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8S1 acedrg 243 "dictionary generator" -8S1 acedrg_database 11 "data source" -8S1 rdkit 2017.03.2 "Chemoinformatics tool" -8S1 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8S1 acedrg 326 "dictionary generator" +8S1 acedrg_database 12 "data source" +8S1 rdkit 2023.03.3 "Chemoinformatics tool" +8S1 servalcat 0.4.120 'optimization tool' diff --git a/8/8SW.cif b/8/8SW.cif index 421351675..912d96898 100644 --- a/8/8SW.cif +++ b/8/8SW.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,195 +7,284 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8SW 8SW ~{N}-[2-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-oxidanylidene-3-(prop-2-ynylamino)propyl]amino]-3-oxidanylidene-propyl]amino]-2-oxidanylidene-ethyl]-2,3-bis(oxidanyl)benzamide NON-POLYMER 82 50 . -# +8SW 8SW "~{N}-[2-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-oxidanylidene-3-(prop-2-ynylamino)propyl]amino]-3-oxidanylidene-propyl]amino]-2-oxidanylidene-ethyl]-2,3-bis(oxidanyl)benzamide" NON-POLYMER 82 50 . + data_comp_8SW -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8SW OAM O OH1 0 1.308 28.641 -48.650 -8SW CBS C CR6 0 0.503 28.392 -49.738 -8SW CBP C CR6 0 -0.831 28.019 -49.532 -8SW OAJ O OH1 0 -1.336 27.899 -48.259 -8SW CAT C CR16 0 -1.654 27.768 -50.617 -8SW CAQ C CR16 0 -1.154 27.886 -51.916 -8SW CAW C CR16 0 0.147 28.252 -52.118 -8SW CBV C CR6 0 1.007 28.518 -51.043 -8SW CBK C C 0 2.421 28.908 -51.300 -8SW OAE O O 0 3.140 28.173 -51.977 -8SW NBG N NH1 0 2.851 30.060 -50.760 -8SW CBX C CH1 0 4.221 30.542 -50.913 -8SW CBL C C 0 5.214 29.758 -50.049 -8SW OAF O O 0 4.813 28.966 -49.197 -8SW NBB N NH1 0 6.509 29.988 -50.276 -8SW CAX C CH2 0 7.574 29.350 -49.506 -8SW CAN C CSP 0 8.888 29.927 -49.805 -8SW CAA C CSP 0 9.935 30.414 -50.040 -8SW CBA C CH2 0 4.307 32.043 -50.617 -8SW NBE N NH1 0 4.209 32.350 -49.192 -8SW C C C 0 5.060 33.147 -48.525 -8SW O O O 0 6.075 33.622 -49.031 -8SW CA C CH1 0 4.707 33.513 -47.078 -8SW N N NH1 0 3.270 33.646 -46.851 -8SW CBJ C C 0 2.549 34.667 -47.342 -8SW OAD O O 0 3.035 35.561 -48.035 -8SW CBU C CR6 0 1.099 34.705 -47.007 -8SW CAV C CR16 0 0.564 35.824 -46.353 -8SW CAP C CR16 0 -0.763 35.896 -46.034 -8SW CAS C CR16 0 -1.619 34.843 -46.362 -8SW CBO C CR6 0 -1.125 33.724 -47.011 -8SW OAI O OH1 0 -1.980 32.694 -47.328 -8SW CBR C CR6 0 0.234 33.649 -47.340 -8SW OAL O OH1 0 0.711 32.530 -47.984 -8SW CB C CH2 0 5.349 32.532 -46.092 -8SW NBD N NH1 0 4.824 31.174 -46.165 -8SW CBH C C 0 5.327 30.166 -45.454 -8SW OAB O O 0 6.268 30.302 -44.673 -8SW CAY C CH2 0 4.679 28.808 -45.647 -8SW NBC N NH1 0 3.256 28.765 -45.357 -8SW CBI C C 0 2.772 28.799 -44.106 -8SW OAC O O 0 3.501 28.898 -43.119 -8SW CBT C CR6 0 1.300 28.697 -43.916 -8SW CAU C CR16 0 0.760 27.648 -43.158 -8SW CAO C CR16 0 -0.588 27.529 -42.965 -8SW CAR C CR16 0 -1.460 28.463 -43.527 -8SW CBN C CR6 0 -0.961 29.512 -44.281 -8SW OAH O OH1 0 -1.832 30.424 -44.829 -8SW CBQ C CR6 0 0.420 29.635 -44.479 -8SW OAK O OH1 0 0.900 30.683 -45.231 -8SW H1 H H 0 1.292 28.112 -47.971 -8SW H2 H H 0 -1.540 28.604 -47.809 -8SW H3 H H 0 -2.551 27.516 -50.476 -8SW H4 H H 0 -1.714 27.715 -52.648 -8SW H5 H H 0 0.477 28.330 -52.996 -8SW H6 H H 0 2.292 30.550 -50.301 -8SW H7 H H 0 4.485 30.418 -51.860 -8SW H8 H H 0 6.735 30.540 -50.918 -8SW H9 H H 0 7.586 28.383 -49.712 -8SW H10 H H 0 7.383 29.454 -48.542 -8SW H11 H H 0 10.776 30.814 -50.230 -8SW H12 H H 0 3.580 32.499 -51.090 -8SW H13 H H 0 5.153 32.383 -50.975 -8SW H14 H H 0 3.559 31.974 -48.753 -8SW H15 H H 0 5.115 34.399 -46.898 -8SW H16 H H 0 2.870 33.035 -46.371 -8SW H17 H H 0 1.135 36.538 -46.129 -8SW H18 H H 0 -1.101 36.652 -45.595 -8SW H19 H H 0 -2.534 34.891 -46.143 -8SW H20 H H 0 -1.895 32.279 -48.077 -8SW H21 H H 0 1.024 32.594 -48.783 -8SW H22 H H 0 5.216 32.872 -45.182 -8SW H23 H H 0 6.314 32.507 -46.260 -8SW H24 H H 0 4.147 31.024 -46.694 -8SW H25 H H 0 5.139 28.158 -45.076 -8SW H26 H H 0 4.817 28.529 -46.576 -8SW H27 H H 0 2.701 28.713 -46.038 -8SW H28 H H 0 1.342 27.014 -42.776 -8SW H29 H H 0 -0.929 26.819 -42.455 -8SW H30 H H 0 -2.390 28.382 -43.395 -8SW H31 H H 0 -2.526 30.152 -45.260 -8SW H32 H H 0 1.386 31.290 -44.862 +8SW OAM O1 O OH1 0 1.205 29.722 -49.120 +8SW CBS C1 C CR6 0 0.528 29.055 -50.089 +8SW CBP C2 C CR6 0 -0.737 28.513 -49.807 +8SW OAJ O2 O OH1 0 -1.387 28.590 -48.605 +8SW CAT C3 C CR16 0 -1.421 27.836 -50.797 +8SW CAQ C4 C CR16 0 -0.860 27.693 -52.061 +8SW CAW C5 C CR16 0 0.367 28.220 -52.332 +8SW CBV C6 C CR6 0 1.103 28.917 -51.362 +8SW CBK C7 C C 0 2.451 29.476 -51.712 +8SW OAE O3 O O 0 2.885 29.327 -52.860 +8SW NBG N1 N NH1 0 3.189 30.099 -50.764 +8SW CBX C8 C CH1 0 4.562 30.583 -50.855 +8SW CBL C9 C C 0 5.446 29.756 -49.913 +8SW OAF O4 O O 0 5.021 29.494 -48.779 +8SW NBB N2 N NH1 0 6.646 29.354 -50.358 +8SW CAX C10 C CH2 0 7.546 28.528 -49.562 +8SW CAN C11 C CSP 0 8.879 28.389 -50.147 +8SW CAA C12 C CSP 0 9.952 28.278 -50.614 +8SW CBA C13 C CH2 0 4.661 32.085 -50.542 +8SW NBE N3 N NH1 0 4.329 32.455 -49.166 +8SW C C14 C C 0 4.877 33.459 -48.457 +8SW O O5 O O 0 5.799 34.168 -48.889 +8SW CA C15 C CH1 0 4.326 33.776 -47.059 +8SW N N4 N NH1 0 2.869 33.679 -46.979 +8SW CBJ C16 C C 0 1.987 34.671 -47.231 +8SW OAD O6 O O 0 2.365 35.830 -47.445 +8SW CBU C17 C CR6 0 0.520 34.395 -47.105 +8SW CAV C18 C CR16 0 -0.272 35.425 -46.574 +8SW CAP C19 C CR16 0 -1.619 35.292 -46.420 +8SW CAS C20 C CR16 0 -2.258 34.140 -46.860 +8SW CBO C21 C CR6 0 -1.522 33.121 -47.427 +8SW OAI O7 O OH1 0 -2.165 31.994 -47.863 +8SW CBR C22 C CR6 0 -0.137 33.248 -47.588 +8SW OAL O8 O OH1 0 0.450 32.169 -48.166 +8SW CB C23 C CH2 0 5.024 32.915 -45.990 +8SW NBD N5 N NH1 0 4.782 31.474 -46.029 +8SW CBH C24 C C 0 5.383 30.606 -45.205 +8SW OAB O9 O O 0 6.217 30.943 -44.344 +8SW CAY C25 C CH2 0 5.006 29.143 -45.355 +8SW NBC N6 N NH1 0 3.618 28.876 -45.075 +8SW CBI C26 C C 0 3.094 28.839 -43.834 +8SW OAC O10 O O 0 3.810 28.873 -42.825 +8SW CBT C27 C CR6 0 1.607 28.894 -43.677 +8SW CAU C28 C CR16 0 1.086 28.108 -42.639 +8SW CAO C29 C CR16 0 -0.251 28.029 -42.394 +8SW CAR C30 C CR16 0 -1.147 28.711 -43.207 +8SW CBN C31 C CR6 0 -0.679 29.464 -44.266 +8SW OAH O11 O OH1 0 -1.499 30.169 -45.105 +8SW CBQ C32 C CR6 0 0.694 29.548 -44.526 +8SW OAK O12 O OH1 0 1.003 30.344 -45.580 +8SW H1 H1 H H 0 0.809 29.774 -48.369 +8SW H2 H2 H H 0 -0.974 29.006 -47.989 +8SW H3 H3 H H 0 -2.270 27.471 -50.611 +8SW H4 H4 H H 0 -1.331 27.230 -52.730 +8SW H5 H5 H H 0 0.729 28.112 -53.193 +8SW H6 H6 H H 0 2.820 30.224 -49.982 +8SW H7 H7 H H 0 4.883 30.447 -51.780 +8SW H8 H8 H H 0 6.924 29.589 -51.156 +8SW H9 H9 H H 0 7.145 27.637 -49.463 +8SW H10 H10 H H 0 7.630 28.926 -48.669 +8SW H11 H11 H H 0 10.823 28.188 -50.991 +8SW H12 H12 H H 0 4.058 32.570 -51.149 +8SW H13 H13 H H 0 5.577 32.381 -50.739 +8SW H14 H14 H H 0 3.711 31.970 -48.781 +8SW H15 H15 H H 0 4.574 34.715 -46.868 +8SW H16 H16 H H 0 2.544 32.909 -46.715 +8SW H17 H17 H H 0 0.148 36.203 -46.252 +8SW H18 H18 H H 0 -2.120 35.985 -46.028 +8SW H19 H19 H H 0 -3.192 34.049 -46.767 +8SW H20 H20 H H 0 -1.627 31.415 -48.200 +8SW H21 H21 H H 0 1.258 32.283 -48.398 +8SW H22 H22 H H 0 4.749 33.245 -45.106 +8SW H23 H23 H H 0 5.993 33.062 -46.065 +8SW H24 H24 H H 0 4.208 31.172 -46.621 +8SW H25 H25 H H 0 5.568 28.609 -44.752 +8SW H26 H26 H H 0 5.208 28.859 -46.269 +8SW H27 H27 H H 0 3.121 28.681 -45.767 +8SW H28 H28 H H 0 1.682 27.641 -42.079 +8SW H29 H29 H H 0 -0.570 27.512 -41.677 +8SW H30 H30 H H 0 -2.074 28.657 -43.043 +8SW H31 H31 H H 0 -2.333 30.092 -44.912 +8SW H32 H32 H H 0 1.829 30.507 -45.679 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8SW OAM O(C[6a]C[6a]2)(H) +8SW CBS C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(OH){1|C<3>,2|H<1>} +8SW CBP C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OH){1|H<1>,2|C<3>} +8SW OAJ O(C[6a]C[6a]2)(H) +8SW CAT C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +8SW CAQ C[6a](C[6a]C[6a]H)2(H){1|O<2>,2|C<3>} +8SW CAW C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +8SW CBV C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CNO){1|C<3>,1|H<1>,1|O<2>} +8SW CBK C(C[6a]C[6a]2)(NCH)(O) +8SW OAE O(CC[6a]N) +8SW NBG N(CC[6a]O)(CCCH)(H) +8SW CBX C(CHHN)(CNO)(NCH)(H) +8SW CBL C(CCHN)(NCH)(O) +8SW OAF O(CCN) +8SW NBB N(CCHH)(CCO)(H) +8SW CAX C(NCH)(CC)(H)2 +8SW CAN C(CHHN)(CH) +8SW CAA C(CC)(H) +8SW CBA C(CCHN)(NCH)(H)2 +8SW NBE N(CCHH)(CCO)(H) +8SW C C(CCHN)(NCH)(O) +8SW O O(CCN) +8SW CA C(CHHN)(CNO)(NCH)(H) +8SW N N(CC[6a]O)(CCCH)(H) +8SW CBJ C(C[6a]C[6a]2)(NCH)(O) +8SW OAD O(CC[6a]N) +8SW CBU C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CNO){1|C<3>,1|H<1>,1|O<2>} +8SW CAV C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +8SW CAP C[6a](C[6a]C[6a]H)2(H){1|O<2>,2|C<3>} +8SW CAS C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +8SW CBO C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OH){1|H<1>,2|C<3>} +8SW OAI O(C[6a]C[6a]2)(H) +8SW CBR C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(OH){1|C<3>,2|H<1>} +8SW OAL O(C[6a]C[6a]2)(H) +8SW CB C(CCHN)(NCH)(H)2 +8SW NBD N(CCHH)(CCO)(H) +8SW CBH C(CHHN)(NCH)(O) +8SW OAB O(CCN) +8SW CAY C(CNO)(NCH)(H)2 +8SW NBC N(CC[6a]O)(CCHH)(H) +8SW CBI C(C[6a]C[6a]2)(NCH)(O) +8SW OAC O(CC[6a]N) +8SW CBT C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CNO){1|C<3>,1|H<1>,1|O<2>} +8SW CAU C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +8SW CAO C[6a](C[6a]C[6a]H)2(H){1|O<2>,2|C<3>} +8SW CAR C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +8SW CBN C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OH){1|H<1>,2|C<3>} +8SW OAH O(C[6a]C[6a]2)(H) +8SW CBQ C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(OH){1|C<3>,2|H<1>} +8SW OAK O(C[6a]C[6a]2)(H) +8SW H1 H(OC[6a]) +8SW H2 H(OC[6a]) +8SW H3 H(C[6a]C[6a]2) +8SW H4 H(C[6a]C[6a]2) +8SW H5 H(C[6a]C[6a]2) +8SW H6 H(NCC) +8SW H7 H(CCCN) +8SW H8 H(NCC) +8SW H9 H(CCHN) +8SW H10 H(CCHN) +8SW H11 H(CC) +8SW H12 H(CCHN) +8SW H13 H(CCHN) +8SW H14 H(NCC) +8SW H15 H(CCCN) +8SW H16 H(NCC) +8SW H17 H(C[6a]C[6a]2) +8SW H18 H(C[6a]C[6a]2) +8SW H19 H(C[6a]C[6a]2) +8SW H20 H(OC[6a]) +8SW H21 H(OC[6a]) +8SW H22 H(CCHN) +8SW H23 H(CCHN) +8SW H24 H(NCC) +8SW H25 H(CCHN) +8SW H26 H(CCHN) +8SW H27 H(NCC) +8SW H28 H(C[6a]C[6a]2) +8SW H29 H(C[6a]C[6a]2) +8SW H30 H(C[6a]C[6a]2) +8SW H31 H(OC[6a]) +8SW H32 H(OC[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8SW CBK OAE DOUBLE n 1.230 0.0114 1.230 0.0114 -8SW CAQ CAW DOUBLE y 1.364 0.0110 1.364 0.0110 -8SW CAW CBV SINGLE y 1.399 0.0100 1.399 0.0100 -8SW CAT CAQ SINGLE y 1.393 0.0103 1.393 0.0103 -8SW CBV CBK SINGLE n 1.487 0.0100 1.487 0.0100 -8SW CBK NBG SINGLE n 1.337 0.0101 1.337 0.0101 -8SW CBS CBV DOUBLE y 1.399 0.0100 1.399 0.0100 -8SW NBG CBX SINGLE n 1.456 0.0100 1.456 0.0100 -8SW CBX CBA SINGLE n 1.530 0.0103 1.530 0.0103 -8SW CBX CBL SINGLE n 1.529 0.0100 1.529 0.0100 -8SW CBA NBE SINGLE n 1.456 0.0100 1.456 0.0100 -8SW CBP CAT DOUBLE y 1.381 0.0100 1.381 0.0100 -8SW CBL NBB SINGLE n 1.332 0.0119 1.332 0.0119 -8SW CBL OAF DOUBLE n 1.229 0.0102 1.229 0.0102 -8SW CBS CBP SINGLE y 1.395 0.0100 1.395 0.0100 -8SW OAM CBS SINGLE n 1.374 0.0155 1.374 0.0155 -8SW NBB CAX SINGLE n 1.457 0.0128 1.457 0.0128 -8SW CBP OAJ SINGLE n 1.374 0.0155 1.374 0.0155 -8SW NBE C SINGLE n 1.336 0.0104 1.336 0.0104 -8SW CAN CAA TRIPLE n 1.178 0.0107 1.178 0.0107 -8SW CAX CAN SINGLE n 1.466 0.0100 1.466 0.0100 -8SW C O DOUBLE n 1.229 0.0102 1.229 0.0102 -8SW C CA SINGLE n 1.529 0.0100 1.529 0.0100 -8SW CBJ OAD DOUBLE n 1.230 0.0114 1.230 0.0114 -8SW CAP CAS SINGLE y 1.393 0.0103 1.393 0.0103 -8SW CAV CAP DOUBLE y 1.364 0.0110 1.364 0.0110 -8SW CAS CBO DOUBLE y 1.381 0.0100 1.381 0.0100 -8SW CBO OAI SINGLE n 1.374 0.0155 1.374 0.0155 -8SW CBU CAV SINGLE y 1.399 0.0100 1.399 0.0100 -8SW CBO CBR SINGLE y 1.395 0.0100 1.395 0.0100 -8SW CBU CBR DOUBLE y 1.399 0.0100 1.399 0.0100 -8SW CBR OAL SINGLE n 1.374 0.0155 1.374 0.0155 -8SW CBJ CBU SINGLE n 1.487 0.0100 1.487 0.0100 -8SW N CBJ SINGLE n 1.337 0.0101 1.337 0.0101 -8SW CA N SINGLE n 1.456 0.0100 1.456 0.0100 -8SW CA CB SINGLE n 1.530 0.0103 1.530 0.0103 -8SW CB NBD SINGLE n 1.456 0.0100 1.456 0.0100 -8SW NBD CBH SINGLE n 1.329 0.0100 1.329 0.0100 -8SW CBQ OAK SINGLE n 1.374 0.0155 1.374 0.0155 -8SW CBN OAH SINGLE n 1.374 0.0155 1.374 0.0155 -8SW CBH CAY SINGLE n 1.516 0.0100 1.516 0.0100 -8SW CAY NBC SINGLE n 1.450 0.0124 1.450 0.0124 -8SW CBH OAB DOUBLE n 1.229 0.0102 1.229 0.0102 -8SW NBC CBI SINGLE n 1.337 0.0102 1.337 0.0102 -8SW CBN CBQ DOUBLE y 1.395 0.0100 1.395 0.0100 -8SW CBT CBQ SINGLE y 1.399 0.0100 1.399 0.0100 -8SW CAR CBN SINGLE y 1.381 0.0100 1.381 0.0100 -8SW CBI CBT SINGLE n 1.487 0.0100 1.487 0.0100 -8SW CBI OAC DOUBLE n 1.230 0.0114 1.230 0.0114 -8SW CBT CAU DOUBLE y 1.399 0.0100 1.399 0.0100 -8SW CAO CAR DOUBLE y 1.393 0.0103 1.393 0.0103 -8SW CAU CAO SINGLE y 1.364 0.0110 1.364 0.0110 -8SW OAM H1 SINGLE n 0.966 0.0059 0.861 0.0200 -8SW OAJ H2 SINGLE n 0.966 0.0059 0.861 0.0200 -8SW CAT H3 SINGLE n 1.082 0.0130 0.942 0.0174 -8SW CAQ H4 SINGLE n 1.082 0.0130 0.938 0.0149 -8SW CAW H5 SINGLE n 1.082 0.0130 0.941 0.0168 -8SW NBG H6 SINGLE n 1.016 0.0100 0.872 0.0200 -8SW CBX H7 SINGLE n 1.089 0.0100 0.991 0.0200 -8SW NBB H8 SINGLE n 1.016 0.0100 0.874 0.0200 -8SW CAX H9 SINGLE n 1.089 0.0100 0.989 0.0100 -8SW CAX H10 SINGLE n 1.089 0.0100 0.989 0.0100 -8SW CAA H11 SINGLE n 1.048 0.0100 0.950 0.0200 -8SW CBA H12 SINGLE n 1.089 0.0100 0.980 0.0157 -8SW CBA H13 SINGLE n 1.089 0.0100 0.980 0.0157 -8SW NBE H14 SINGLE n 1.016 0.0100 0.872 0.0200 -8SW CA H15 SINGLE n 1.089 0.0100 0.991 0.0200 -8SW N H16 SINGLE n 1.016 0.0100 0.872 0.0200 -8SW CAV H17 SINGLE n 1.082 0.0130 0.941 0.0168 -8SW CAP H18 SINGLE n 1.082 0.0130 0.938 0.0149 -8SW CAS H19 SINGLE n 1.082 0.0130 0.942 0.0174 -8SW OAI H20 SINGLE n 0.966 0.0059 0.861 0.0200 -8SW OAL H21 SINGLE n 0.966 0.0059 0.861 0.0200 -8SW CB H22 SINGLE n 1.089 0.0100 0.980 0.0157 -8SW CB H23 SINGLE n 1.089 0.0100 0.980 0.0157 -8SW NBD H24 SINGLE n 1.016 0.0100 0.872 0.0200 -8SW CAY H25 SINGLE n 1.089 0.0100 0.980 0.0145 -8SW CAY H26 SINGLE n 1.089 0.0100 0.980 0.0145 -8SW NBC H27 SINGLE n 1.016 0.0100 0.880 0.0200 -8SW CAU H28 SINGLE n 1.082 0.0130 0.941 0.0168 -8SW CAO H29 SINGLE n 1.082 0.0130 0.938 0.0149 -8SW CAR H30 SINGLE n 1.082 0.0130 0.942 0.0174 -8SW OAH H31 SINGLE n 0.966 0.0059 0.861 0.0200 -8SW OAK H32 SINGLE n 0.966 0.0059 0.861 0.0200 +8SW CBK OAE DOUBLE n 1.230 0.0143 1.230 0.0143 +8SW CAQ CAW DOUBLE y 1.365 0.0114 1.365 0.0114 +8SW CAW CBV SINGLE y 1.399 0.0100 1.399 0.0100 +8SW CAT CAQ SINGLE y 1.393 0.0104 1.393 0.0104 +8SW CBV CBK SINGLE n 1.488 0.0100 1.488 0.0100 +8SW CBK NBG SINGLE n 1.336 0.0139 1.336 0.0139 +8SW CBS CBV DOUBLE y 1.398 0.0100 1.398 0.0100 +8SW NBG CBX SINGLE n 1.453 0.0103 1.453 0.0103 +8SW CBX CBA SINGLE n 1.532 0.0119 1.532 0.0119 +8SW CBX CBL SINGLE n 1.528 0.0110 1.528 0.0110 +8SW CBA NBE SINGLE n 1.456 0.0100 1.456 0.0100 +8SW CBP CAT DOUBLE y 1.381 0.0100 1.381 0.0100 +8SW CBL NBB SINGLE n 1.332 0.0113 1.332 0.0113 +8SW CBL OAF DOUBLE n 1.235 0.0159 1.235 0.0159 +8SW CBS CBP SINGLE y 1.397 0.0100 1.397 0.0100 +8SW OAM CBS SINGLE n 1.353 0.0108 1.353 0.0108 +8SW NBB CAX SINGLE n 1.455 0.0100 1.455 0.0100 +8SW CBP OAJ SINGLE n 1.366 0.0100 1.366 0.0100 +8SW NBE C SINGLE n 1.337 0.0100 1.337 0.0100 +8SW CAN CAA TRIPLE n 1.176 0.0105 1.176 0.0105 +8SW CAX CAN SINGLE n 1.462 0.0100 1.462 0.0100 +8SW C O DOUBLE n 1.235 0.0159 1.235 0.0159 +8SW C CA SINGLE n 1.528 0.0110 1.528 0.0110 +8SW CBJ OAD DOUBLE n 1.230 0.0143 1.230 0.0143 +8SW CAP CAS SINGLE y 1.393 0.0104 1.393 0.0104 +8SW CAV CAP DOUBLE y 1.365 0.0114 1.365 0.0114 +8SW CAS CBO DOUBLE y 1.381 0.0100 1.381 0.0100 +8SW CBO OAI SINGLE n 1.366 0.0100 1.366 0.0100 +8SW CBU CAV SINGLE y 1.399 0.0100 1.399 0.0100 +8SW CBO CBR SINGLE y 1.397 0.0100 1.397 0.0100 +8SW CBU CBR DOUBLE y 1.398 0.0100 1.398 0.0100 +8SW CBR OAL SINGLE n 1.353 0.0108 1.353 0.0108 +8SW CBJ CBU SINGLE n 1.488 0.0100 1.488 0.0100 +8SW N CBJ SINGLE n 1.336 0.0139 1.336 0.0139 +8SW CA N SINGLE n 1.453 0.0103 1.453 0.0103 +8SW CA CB SINGLE n 1.532 0.0119 1.532 0.0119 +8SW CB NBD SINGLE n 1.456 0.0100 1.456 0.0100 +8SW NBD CBH SINGLE n 1.332 0.0100 1.332 0.0100 +8SW CBQ OAK SINGLE n 1.353 0.0108 1.353 0.0108 +8SW CBN OAH SINGLE n 1.366 0.0100 1.366 0.0100 +8SW CBH CAY SINGLE n 1.515 0.0118 1.515 0.0118 +8SW CAY NBC SINGLE n 1.438 0.0100 1.438 0.0100 +8SW CBH OAB DOUBLE n 1.238 0.0200 1.238 0.0200 +8SW NBC CBI SINGLE n 1.338 0.0131 1.338 0.0131 +8SW CBN CBQ DOUBLE y 1.397 0.0100 1.397 0.0100 +8SW CBT CBQ SINGLE y 1.398 0.0100 1.398 0.0100 +8SW CAR CBN SINGLE y 1.381 0.0100 1.381 0.0100 +8SW CBI CBT SINGLE n 1.488 0.0100 1.488 0.0100 +8SW CBI OAC DOUBLE n 1.230 0.0143 1.230 0.0143 +8SW CBT CAU DOUBLE y 1.399 0.0100 1.399 0.0100 +8SW CAO CAR DOUBLE y 1.393 0.0104 1.393 0.0104 +8SW CAU CAO SINGLE y 1.365 0.0114 1.365 0.0114 +8SW OAM H1 SINGLE n 0.966 0.0059 0.858 0.0200 +8SW OAJ H2 SINGLE n 0.966 0.0059 0.858 0.0200 +8SW CAT H3 SINGLE n 1.085 0.0150 0.943 0.0190 +8SW CAQ H4 SINGLE n 1.085 0.0150 0.940 0.0147 +8SW CAW H5 SINGLE n 1.085 0.0150 0.942 0.0169 +8SW NBG H6 SINGLE n 1.013 0.0120 0.876 0.0200 +8SW CBX H7 SINGLE n 1.092 0.0100 0.990 0.0195 +8SW NBB H8 SINGLE n 1.013 0.0120 0.873 0.0200 +8SW CAX H9 SINGLE n 1.092 0.0100 0.981 0.0140 +8SW CAX H10 SINGLE n 1.092 0.0100 0.981 0.0140 +8SW CAA H11 SINGLE n 1.044 0.0220 0.953 0.0200 +8SW CBA H12 SINGLE n 1.092 0.0100 0.983 0.0103 +8SW CBA H13 SINGLE n 1.092 0.0100 0.983 0.0103 +8SW NBE H14 SINGLE n 1.013 0.0120 0.874 0.0200 +8SW CA H15 SINGLE n 1.092 0.0100 0.990 0.0195 +8SW N H16 SINGLE n 1.013 0.0120 0.876 0.0200 +8SW CAV H17 SINGLE n 1.085 0.0150 0.942 0.0169 +8SW CAP H18 SINGLE n 1.085 0.0150 0.940 0.0147 +8SW CAS H19 SINGLE n 1.085 0.0150 0.943 0.0190 +8SW OAI H20 SINGLE n 0.966 0.0059 0.858 0.0200 +8SW OAL H21 SINGLE n 0.966 0.0059 0.858 0.0200 +8SW CB H22 SINGLE n 1.092 0.0100 0.983 0.0103 +8SW CB H23 SINGLE n 1.092 0.0100 0.983 0.0103 +8SW NBD H24 SINGLE n 1.013 0.0120 0.874 0.0200 +8SW CAY H25 SINGLE n 1.092 0.0100 0.982 0.0200 +8SW CAY H26 SINGLE n 1.092 0.0100 0.982 0.0200 +8SW NBC H27 SINGLE n 1.013 0.0120 0.874 0.0200 +8SW CAU H28 SINGLE n 1.085 0.0150 0.942 0.0169 +8SW CAO H29 SINGLE n 1.085 0.0150 0.940 0.0147 +8SW CAR H30 SINGLE n 1.085 0.0150 0.943 0.0190 +8SW OAH H31 SINGLE n 0.966 0.0059 0.858 0.0200 +8SW OAK H32 SINGLE n 0.966 0.0059 0.858 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -204,140 +292,141 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8SW CBS OAM H1 120.000 3.00 -8SW CBV CBS CBP 120.057 1.50 -8SW CBV CBS OAM 119.972 3.00 -8SW CBP CBS OAM 119.972 3.00 -8SW CAT CBP CBS 119.598 1.50 -8SW CAT CBP OAJ 120.201 3.00 -8SW CBS CBP OAJ 120.201 3.00 -8SW CBP OAJ H2 120.000 3.00 -8SW CAQ CAT CBP 119.932 1.50 -8SW CAQ CAT H3 120.228 1.50 -8SW CBP CAT H3 119.840 1.50 -8SW CAW CAQ CAT 120.302 1.50 -8SW CAW CAQ H4 119.988 1.50 -8SW CAT CAQ H4 119.710 1.50 -8SW CAQ CAW CBV 121.608 1.50 -8SW CAQ CAW H5 119.483 1.50 -8SW CBV CAW H5 118.909 1.50 -8SW CAW CBV CBK 121.280 3.00 -8SW CAW CBV CBS 118.504 1.50 -8SW CBK CBV CBS 120.217 2.42 -8SW OAE CBK CBV 120.321 1.50 -8SW OAE CBK NBG 122.654 1.50 -8SW CBV CBK NBG 117.026 1.50 -8SW CBK NBG CBX 121.852 1.50 -8SW CBK NBG H6 119.360 1.94 -8SW CBX NBG H6 118.788 1.91 -8SW NBG CBX CBA 111.308 2.28 -8SW NBG CBX CBL 110.342 2.62 -8SW NBG CBX H7 108.209 1.50 -8SW CBA CBX CBL 111.511 2.91 -8SW CBA CBX H7 107.838 1.50 -8SW CBL CBX H7 108.061 1.50 -8SW CBX CBL NBB 116.483 1.50 -8SW CBX CBL OAF 120.496 1.50 -8SW NBB CBL OAF 123.021 1.50 -8SW CBL NBB CAX 122.163 2.35 -8SW CBL NBB H8 119.086 1.52 -8SW CAX NBB H8 118.751 2.23 -8SW NBB CAX CAN 111.532 1.60 -8SW NBB CAX H9 109.150 1.50 -8SW NBB CAX H10 109.150 1.50 -8SW CAN CAX H9 109.381 1.50 -8SW CAN CAX H10 109.381 1.50 -8SW H9 CAX H10 107.977 1.50 -8SW CAA CAN CAX 178.786 1.50 -8SW CAN CAA H11 179.517 1.50 -8SW CBX CBA NBE 111.308 2.28 -8SW CBX CBA H12 108.842 1.50 -8SW CBX CBA H13 108.842 1.50 -8SW NBE CBA H12 109.031 1.50 -8SW NBE CBA H13 109.031 1.50 -8SW H12 CBA H13 107.806 1.50 -8SW CBA NBE C 123.001 1.80 -8SW CBA NBE H14 118.264 1.83 -8SW C NBE H14 118.736 1.52 -8SW NBE C O 123.021 1.50 -8SW NBE C CA 116.483 1.50 -8SW O C CA 120.496 1.50 -8SW C CA N 110.342 2.62 -8SW C CA CB 111.511 2.91 -8SW C CA H15 108.061 1.50 -8SW N CA CB 111.308 2.28 -8SW N CA H15 108.209 1.50 -8SW CB CA H15 107.838 1.50 -8SW CBJ N CA 121.852 1.50 -8SW CBJ N H16 119.360 1.94 -8SW CA N H16 118.788 1.91 -8SW OAD CBJ CBU 120.321 1.50 -8SW OAD CBJ N 122.654 1.50 -8SW CBU CBJ N 117.026 1.50 -8SW CAV CBU CBR 118.504 1.50 -8SW CAV CBU CBJ 121.280 3.00 -8SW CBR CBU CBJ 120.217 2.42 -8SW CAP CAV CBU 121.608 1.50 -8SW CAP CAV H17 119.483 1.50 -8SW CBU CAV H17 118.909 1.50 -8SW CAS CAP CAV 120.302 1.50 -8SW CAS CAP H18 119.710 1.50 -8SW CAV CAP H18 119.988 1.50 -8SW CAP CAS CBO 119.932 1.50 -8SW CAP CAS H19 120.228 1.50 -8SW CBO CAS H19 119.840 1.50 -8SW CAS CBO OAI 120.201 3.00 -8SW CAS CBO CBR 119.598 1.50 -8SW OAI CBO CBR 120.201 3.00 -8SW CBO OAI H20 120.000 3.00 -8SW CBO CBR CBU 120.057 1.50 -8SW CBO CBR OAL 119.972 3.00 -8SW CBU CBR OAL 119.972 3.00 -8SW CBR OAL H21 120.000 3.00 -8SW CA CB NBD 111.308 2.28 -8SW CA CB H22 108.842 1.50 -8SW CA CB H23 108.842 1.50 -8SW NBD CB H22 109.031 1.50 -8SW NBD CB H23 109.031 1.50 -8SW H22 CB H23 107.806 1.50 -8SW CB NBD CBH 122.830 1.80 -8SW CB NBD H24 118.093 1.83 -8SW CBH NBD H24 119.078 1.85 -8SW NBD CBH CAY 116.099 1.77 -8SW NBD CBH OAB 122.919 1.50 -8SW CAY CBH OAB 120.982 1.50 -8SW CBH CAY NBC 114.793 1.50 -8SW CBH CAY H25 108.872 1.50 -8SW CBH CAY H26 108.872 1.50 -8SW NBC CAY H25 109.070 1.50 -8SW NBC CAY H26 109.070 1.50 -8SW H25 CAY H26 107.845 1.50 -8SW CAY NBC CBI 121.545 1.50 -8SW CAY NBC H27 118.801 2.56 -8SW CBI NBC H27 119.654 1.77 -8SW NBC CBI CBT 118.378 1.50 -8SW NBC CBI OAC 121.812 1.50 -8SW CBT CBI OAC 119.811 1.50 -8SW CBQ CBT CBI 120.217 2.42 -8SW CBQ CBT CAU 118.504 1.50 -8SW CBI CBT CAU 121.280 3.00 -8SW CBT CAU CAO 121.608 1.50 -8SW CBT CAU H28 118.909 1.50 -8SW CAO CAU H28 119.483 1.50 -8SW CAR CAO CAU 120.302 1.50 -8SW CAR CAO H29 119.710 1.50 -8SW CAU CAO H29 119.988 1.50 -8SW CBN CAR CAO 119.932 1.50 -8SW CBN CAR H30 119.840 1.50 -8SW CAO CAR H30 120.228 1.50 -8SW OAH CBN CBQ 120.201 3.00 -8SW OAH CBN CAR 120.201 3.00 -8SW CBQ CBN CAR 119.598 1.50 -8SW CBN OAH H31 120.000 3.00 -8SW OAK CBQ CBN 119.972 3.00 -8SW OAK CBQ CBT 119.972 3.00 -8SW CBN CBQ CBT 120.057 1.50 -8SW CBQ OAK H32 120.000 3.00 +8SW CBS OAM H1 108.338 3.00 +8SW CBV CBS CBP 119.974 1.50 +8SW CBV CBS OAM 122.510 2.93 +8SW CBP CBS OAM 117.516 1.60 +8SW CAT CBP CBS 119.566 1.50 +8SW CAT CBP OAJ 121.436 3.00 +8SW CBS CBP OAJ 118.998 3.00 +8SW CBP OAJ H2 110.035 3.00 +8SW CAQ CAT CBP 120.052 1.50 +8SW CAQ CAT H3 120.208 1.50 +8SW CBP CAT H3 119.738 1.50 +8SW CAW CAQ CAT 120.359 1.50 +8SW CAW CAQ H4 119.961 1.50 +8SW CAT CAQ H4 119.681 1.50 +8SW CAQ CAW CBV 121.597 1.50 +8SW CAQ CAW H5 119.497 1.50 +8SW CBV CAW H5 118.906 1.50 +8SW CAW CBV CBK 120.739 3.00 +8SW CAW CBV CBS 118.455 1.50 +8SW CBK CBV CBS 120.806 3.00 +8SW OAE CBK CBV 119.804 1.50 +8SW OAE CBK NBG 121.856 1.57 +8SW CBV CBK NBG 118.340 2.25 +8SW CBK NBG CBX 121.773 3.00 +8SW CBK NBG H6 119.404 3.00 +8SW CBX NBG H6 118.823 3.00 +8SW NBG CBX CBA 110.660 1.80 +8SW NBG CBX CBL 110.703 3.00 +8SW NBG CBX H7 108.164 1.50 +8SW CBA CBX CBL 110.513 3.00 +8SW CBA CBX H7 107.998 1.50 +8SW CBL CBX H7 108.054 1.98 +8SW CBX CBL NBB 116.413 2.13 +8SW CBX CBL OAF 120.561 1.91 +8SW NBB CBL OAF 123.021 1.50 +8SW CBL NBB CAX 122.024 1.50 +8SW CBL NBB H8 118.887 3.00 +8SW CAX NBB H8 119.089 3.00 +8SW NBB CAX CAN 112.952 1.50 +8SW NBB CAX H9 108.547 1.50 +8SW NBB CAX H10 108.547 1.50 +8SW CAN CAX H9 109.087 1.50 +8SW CAN CAX H10 109.087 1.50 +8SW H9 CAX H10 108.247 1.97 +8SW CAA CAN CAX 180.000 3.00 +8SW CAN CAA H11 180.000 3.00 +8SW CBX CBA NBE 111.258 3.00 +8SW CBX CBA H12 109.115 1.50 +8SW CBX CBA H13 109.115 1.50 +8SW NBE CBA H12 109.104 1.50 +8SW NBE CBA H13 109.104 1.50 +8SW H12 CBA H13 108.018 1.50 +8SW CBA NBE C 123.064 3.00 +8SW CBA NBE H14 118.374 3.00 +8SW C NBE H14 118.562 3.00 +8SW NBE C O 123.024 1.50 +8SW NBE C CA 116.411 2.13 +8SW O C CA 120.561 1.91 +8SW C CA N 110.703 3.00 +8SW C CA CB 110.513 3.00 +8SW C CA H15 108.054 1.98 +8SW N CA CB 110.660 1.80 +8SW N CA H15 108.164 1.50 +8SW CB CA H15 107.998 1.50 +8SW CBJ N CA 121.773 3.00 +8SW CBJ N H16 119.404 3.00 +8SW CA N H16 118.823 3.00 +8SW OAD CBJ CBU 119.804 1.50 +8SW OAD CBJ N 121.856 1.57 +8SW CBU CBJ N 118.340 2.25 +8SW CAV CBU CBR 118.455 1.50 +8SW CAV CBU CBJ 120.739 3.00 +8SW CBR CBU CBJ 120.806 3.00 +8SW CAP CAV CBU 121.597 1.50 +8SW CAP CAV H17 119.497 1.50 +8SW CBU CAV H17 118.906 1.50 +8SW CAS CAP CAV 120.359 1.50 +8SW CAS CAP H18 119.681 1.50 +8SW CAV CAP H18 119.961 1.50 +8SW CAP CAS CBO 120.052 1.50 +8SW CAP CAS H19 120.208 1.50 +8SW CBO CAS H19 119.738 1.50 +8SW CAS CBO OAI 121.436 3.00 +8SW CAS CBO CBR 119.566 1.50 +8SW OAI CBO CBR 118.998 3.00 +8SW CBO OAI H20 110.035 3.00 +8SW CBO CBR CBU 119.974 1.50 +8SW CBO CBR OAL 117.516 1.60 +8SW CBU CBR OAL 122.510 2.93 +8SW CBR OAL H21 108.338 3.00 +8SW CA CB NBD 111.258 3.00 +8SW CA CB H22 109.115 1.50 +8SW CA CB H23 109.115 1.50 +8SW NBD CB H22 109.104 1.50 +8SW NBD CB H23 109.104 1.50 +8SW H22 CB H23 108.018 1.50 +8SW CB NBD CBH 122.919 3.00 +8SW CB NBD H24 118.229 3.00 +8SW CBH NBD H24 118.852 2.01 +8SW NBD CBH CAY 115.829 1.85 +8SW NBD CBH OAB 123.141 1.50 +8SW CAY CBH OAB 121.030 1.56 +8SW CBH CAY NBC 113.982 3.00 +8SW CBH CAY H25 108.839 1.76 +8SW CBH CAY H26 108.839 1.76 +8SW NBC CAY H25 109.294 1.50 +8SW NBC CAY H26 109.294 1.50 +8SW H25 CAY H26 107.977 1.96 +8SW CAY NBC CBI 122.342 1.50 +8SW CAY NBC H27 117.916 3.00 +8SW CBI NBC H27 119.742 3.00 +8SW NBC CBI CBT 118.037 1.57 +8SW NBC CBI OAC 121.942 1.50 +8SW CBT CBI OAC 120.021 1.50 +8SW CBQ CBT CBI 120.806 3.00 +8SW CBQ CBT CAU 118.455 1.50 +8SW CBI CBT CAU 120.739 3.00 +8SW CBT CAU CAO 121.597 1.50 +8SW CBT CAU H28 118.906 1.50 +8SW CAO CAU H28 119.497 1.50 +8SW CAR CAO CAU 120.359 1.50 +8SW CAR CAO H29 119.681 1.50 +8SW CAU CAO H29 119.961 1.50 +8SW CBN CAR CAO 120.052 1.50 +8SW CBN CAR H30 119.738 1.50 +8SW CAO CAR H30 120.208 1.50 +8SW OAH CBN CBQ 118.998 3.00 +8SW OAH CBN CAR 121.436 3.00 +8SW CBQ CBN CAR 119.566 1.50 +8SW CBN OAH H31 110.035 3.00 +8SW OAK CBQ CBN 117.516 1.60 +8SW OAK CBQ CBT 122.510 2.93 +8SW CBN CBQ CBT 119.974 1.50 +8SW CBQ OAK H32 108.338 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -348,52 +437,51 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8SW sp2_sp2_13 CBV CBS OAM H1 180.000 5.0 2 -8SW sp2_sp3_1 CBK NBG CBX CBA 0.000 10.0 6 -8SW sp2_sp3_7 NBB CBL CBX NBG 0.000 10.0 6 -8SW sp3_sp3_1 NBE CBA CBX NBG 180.000 10.0 3 -8SW sp2_sp2_9 CBX CBL NBB CAX 180.000 5.0 2 -8SW sp2_sp3_20 CBL NBB CAX CAN 120.000 10.0 6 -8SW sp3_sp3_10 CAA CAN CAX NBB 180.000 10.0 3 -8SW other_tor_1 H11 CAA CAN CAX 180.000 10.0 1 -8SW sp2_sp3_14 C NBE CBA CBX 120.000 10.0 6 -8SW sp2_sp2_19 O C NBE CBA 0.000 5.0 2 -8SW const_64 OAJ CBP CBS OAM 0.000 10.0 2 -8SW const_44 OAM CBS CBV CBK 0.000 10.0 2 -8SW sp2_sp3_25 NBE C CA N 0.000 10.0 6 -8SW sp2_sp3_31 CBJ N CA C 0.000 10.0 6 -8SW sp3_sp3_13 C CA CB NBD 180.000 10.0 3 -8SW sp2_sp2_31 OAD CBJ N CA 0.000 5.0 2 -8SW sp2_sp2_27 OAD CBJ CBU CAV 0.000 5.0 2 -8SW const_22 CAP CAV CBU CBJ 180.000 10.0 2 -8SW const_68 OAL CBR CBU CBJ 0.000 10.0 2 -8SW const_25 CAS CAP CAV CBU 0.000 10.0 2 -8SW const_29 CAV CAP CAS CBO 0.000 10.0 2 -8SW const_34 CAP CAS CBO OAI 180.000 10.0 2 -8SW sp2_sp2_15 CAT CBP OAJ H2 180.000 5.0 2 -8SW const_58 CAQ CAT CBP OAJ 180.000 10.0 2 -8SW sp2_sp2_21 CAS CBO OAI H20 180.000 5.0 2 -8SW const_40 OAI CBO CBR OAL 0.000 10.0 2 -8SW sp2_sp2_23 CBO CBR OAL H21 180.000 5.0 2 -8SW sp2_sp3_38 CBH NBD CB CA 120.000 10.0 6 -8SW sp2_sp2_33 CAY CBH NBD CB 180.000 5.0 2 -8SW sp2_sp3_44 NBD CBH CAY NBC 120.000 10.0 6 -8SW sp2_sp3_50 CBI NBC CAY CBH 120.000 10.0 6 -8SW sp2_sp2_43 OAC CBI NBC CAY 0.000 5.0 2 -8SW sp2_sp2_45 NBC CBI CBT CBQ 180.000 5.0 2 -8SW const_70 CAO CAU CBT CBI 180.000 10.0 2 -8SW const_sp2_sp2_4 OAK CBQ CBT CBI 0.000 5.0 2 -8SW const_17 CAR CAO CAU CBT 0.000 10.0 2 -8SW const_13 CAU CAO CAR CBN 0.000 10.0 2 -8SW const_10 CAO CAR CBN OAH 180.000 10.0 2 -8SW sp2_sp2_39 CBQ CBN OAH H31 180.000 5.0 2 -8SW const_sp2_sp2_8 OAH CBN CBQ OAK 0.000 5.0 2 -8SW sp2_sp2_37 CBN CBQ OAK H32 180.000 5.0 2 -8SW const_53 CAW CAQ CAT CBP 0.000 10.0 2 -8SW const_49 CAT CAQ CAW CBV 0.000 10.0 2 -8SW const_46 CAQ CAW CBV CBK 180.000 10.0 2 -8SW sp2_sp2_3 OAE CBK CBV CAW 0.000 5.0 2 -8SW sp2_sp2_7 OAE CBK NBG CBX 0.000 5.0 2 +8SW sp2_sp2_1 CBV CBS OAM H1 180.000 5.0 2 +8SW sp2_sp3_1 CBK NBG CBX CBA 0.000 20.0 6 +8SW sp2_sp3_2 NBB CBL CBX NBG 0.000 20.0 6 +8SW sp3_sp3_1 NBE CBA CBX NBG 180.000 10.0 3 +8SW sp2_sp2_2 CBX CBL NBB CAX 180.000 5.0 2 +8SW sp2_sp3_3 CBL NBB CAX CAN 120.000 20.0 6 +8SW sp2_sp3_4 C NBE CBA CBX 120.000 20.0 6 +8SW sp2_sp2_3 O C NBE CBA 0.000 5.0 2 +8SW const_0 OAJ CBP CBS OAM 0.000 0.0 1 +8SW const_1 OAM CBS CBV CBK 0.000 0.0 1 +8SW sp2_sp3_5 NBE C CA N 0.000 20.0 6 +8SW sp2_sp3_6 CBJ N CA C 0.000 20.0 6 +8SW sp3_sp3_2 C CA CB NBD 180.000 10.0 3 +8SW sp2_sp2_4 OAD CBJ N CA 0.000 5.0 2 +8SW sp2_sp2_5 OAD CBJ CBU CAV 0.000 5.0 2 +8SW const_2 CAP CAV CBU CBJ 180.000 0.0 1 +8SW const_3 OAL CBR CBU CBJ 0.000 0.0 1 +8SW const_4 CAS CAP CAV CBU 0.000 0.0 1 +8SW const_5 CAV CAP CAS CBO 0.000 0.0 1 +8SW const_6 CAP CAS CBO OAI 180.000 0.0 1 +8SW sp2_sp2_6 CAT CBP OAJ H2 180.000 5.0 2 +8SW const_7 CAQ CAT CBP OAJ 180.000 0.0 1 +8SW sp2_sp2_7 CAS CBO OAI H20 180.000 5.0 2 +8SW const_8 OAI CBO CBR OAL 0.000 0.0 1 +8SW sp2_sp2_8 CBO CBR OAL H21 180.000 5.0 2 +8SW sp2_sp3_7 CBH NBD CB CA 120.000 20.0 6 +8SW sp2_sp2_9 CAY CBH NBD CB 180.000 5.0 2 +8SW sp2_sp3_8 NBD CBH CAY NBC 120.000 20.0 6 +8SW sp2_sp3_9 CBI NBC CAY CBH 120.000 20.0 6 +8SW sp2_sp2_10 OAC CBI NBC CAY 0.000 5.0 2 +8SW sp2_sp2_11 NBC CBI CBT CBQ 180.000 5.0 2 +8SW const_9 CAO CAU CBT CBI 180.000 0.0 1 +8SW const_10 OAK CBQ CBT CBI 0.000 0.0 1 +8SW const_11 CAR CAO CAU CBT 0.000 0.0 1 +8SW const_12 CAU CAO CAR CBN 0.000 0.0 1 +8SW const_13 CAO CAR CBN OAH 180.000 0.0 1 +8SW sp2_sp2_12 CBQ CBN OAH H31 180.000 5.0 2 +8SW const_14 OAH CBN CBQ OAK 0.000 0.0 1 +8SW sp2_sp2_13 CBN CBQ OAK H32 180.000 5.0 2 +8SW const_15 CAW CAQ CAT CBP 0.000 0.0 1 +8SW const_16 CAT CAQ CAW CBV 0.000 0.0 1 +8SW const_17 CAQ CAW CBV CBK 180.000 0.0 1 +8SW sp2_sp2_14 OAE CBK CBV CAW 0.000 5.0 2 +8SW sp2_sp2_15 OAE CBK NBG CBX 0.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -402,115 +490,144 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8SW chir_1 CBX NBG CBL CBA positive -8SW chir_2 CA N C CB positive +8SW chir_1 CBX NBG CBL CBA positive +8SW chir_2 CA N C CB positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8SW plan-1 CAQ 0.020 -8SW plan-1 CAT 0.020 -8SW plan-1 CAW 0.020 -8SW plan-1 CBK 0.020 -8SW plan-1 CBP 0.020 -8SW plan-1 CBS 0.020 -8SW plan-1 CBV 0.020 -8SW plan-1 H3 0.020 -8SW plan-1 H4 0.020 -8SW plan-1 H5 0.020 -8SW plan-1 OAJ 0.020 -8SW plan-1 OAM 0.020 -8SW plan-2 CAP 0.020 -8SW plan-2 CAS 0.020 -8SW plan-2 CAV 0.020 -8SW plan-2 CBJ 0.020 -8SW plan-2 CBO 0.020 -8SW plan-2 CBR 0.020 -8SW plan-2 CBU 0.020 -8SW plan-2 H17 0.020 -8SW plan-2 H18 0.020 -8SW plan-2 H19 0.020 -8SW plan-2 OAI 0.020 -8SW plan-2 OAL 0.020 -8SW plan-3 CAO 0.020 -8SW plan-3 CAR 0.020 -8SW plan-3 CAU 0.020 -8SW plan-3 CBI 0.020 -8SW plan-3 CBN 0.020 -8SW plan-3 CBQ 0.020 -8SW plan-3 CBT 0.020 -8SW plan-3 H28 0.020 -8SW plan-3 H29 0.020 -8SW plan-3 H30 0.020 -8SW plan-3 OAH 0.020 -8SW plan-3 OAK 0.020 -8SW plan-4 CBK 0.020 -8SW plan-4 CBV 0.020 -8SW plan-4 NBG 0.020 -8SW plan-4 OAE 0.020 -8SW plan-5 CBK 0.020 -8SW plan-5 CBX 0.020 -8SW plan-5 H6 0.020 -8SW plan-5 NBG 0.020 -8SW plan-6 CBL 0.020 -8SW plan-6 CBX 0.020 -8SW plan-6 NBB 0.020 -8SW plan-6 OAF 0.020 -8SW plan-7 CAX 0.020 -8SW plan-7 CBL 0.020 -8SW plan-7 H8 0.020 -8SW plan-7 NBB 0.020 -8SW plan-8 C 0.020 -8SW plan-8 CBA 0.020 -8SW plan-8 H14 0.020 -8SW plan-8 NBE 0.020 -8SW plan-9 C 0.020 -8SW plan-9 CA 0.020 -8SW plan-9 NBE 0.020 -8SW plan-9 O 0.020 -8SW plan-10 CA 0.020 -8SW plan-10 CBJ 0.020 -8SW plan-10 H16 0.020 -8SW plan-10 N 0.020 -8SW plan-11 CBJ 0.020 -8SW plan-11 CBU 0.020 -8SW plan-11 N 0.020 -8SW plan-11 OAD 0.020 -8SW plan-12 CB 0.020 -8SW plan-12 CBH 0.020 -8SW plan-12 H24 0.020 -8SW plan-12 NBD 0.020 -8SW plan-13 CAY 0.020 -8SW plan-13 CBH 0.020 -8SW plan-13 NBD 0.020 -8SW plan-13 OAB 0.020 -8SW plan-14 CAY 0.020 -8SW plan-14 CBI 0.020 -8SW plan-14 H27 0.020 -8SW plan-14 NBC 0.020 -8SW plan-15 CBI 0.020 -8SW plan-15 CBT 0.020 -8SW plan-15 NBC 0.020 -8SW plan-15 OAC 0.020 +8SW plan-1 CAQ 0.020 +8SW plan-1 CAT 0.020 +8SW plan-1 CAW 0.020 +8SW plan-1 CBK 0.020 +8SW plan-1 CBP 0.020 +8SW plan-1 CBS 0.020 +8SW plan-1 CBV 0.020 +8SW plan-1 H3 0.020 +8SW plan-1 H4 0.020 +8SW plan-1 H5 0.020 +8SW plan-1 OAJ 0.020 +8SW plan-1 OAM 0.020 +8SW plan-2 CAP 0.020 +8SW plan-2 CAS 0.020 +8SW plan-2 CAV 0.020 +8SW plan-2 CBJ 0.020 +8SW plan-2 CBO 0.020 +8SW plan-2 CBR 0.020 +8SW plan-2 CBU 0.020 +8SW plan-2 H17 0.020 +8SW plan-2 H18 0.020 +8SW plan-2 H19 0.020 +8SW plan-2 OAI 0.020 +8SW plan-2 OAL 0.020 +8SW plan-3 CAO 0.020 +8SW plan-3 CAR 0.020 +8SW plan-3 CAU 0.020 +8SW plan-3 CBI 0.020 +8SW plan-3 CBN 0.020 +8SW plan-3 CBQ 0.020 +8SW plan-3 CBT 0.020 +8SW plan-3 H28 0.020 +8SW plan-3 H29 0.020 +8SW plan-3 H30 0.020 +8SW plan-3 OAH 0.020 +8SW plan-3 OAK 0.020 +8SW plan-4 CBK 0.020 +8SW plan-4 CBV 0.020 +8SW plan-4 NBG 0.020 +8SW plan-4 OAE 0.020 +8SW plan-5 CBK 0.020 +8SW plan-5 CBX 0.020 +8SW plan-5 H6 0.020 +8SW plan-5 NBG 0.020 +8SW plan-6 CBL 0.020 +8SW plan-6 CBX 0.020 +8SW plan-6 NBB 0.020 +8SW plan-6 OAF 0.020 +8SW plan-7 CAX 0.020 +8SW plan-7 CBL 0.020 +8SW plan-7 H8 0.020 +8SW plan-7 NBB 0.020 +8SW plan-8 C 0.020 +8SW plan-8 CBA 0.020 +8SW plan-8 H14 0.020 +8SW plan-8 NBE 0.020 +8SW plan-9 C 0.020 +8SW plan-9 CA 0.020 +8SW plan-9 NBE 0.020 +8SW plan-9 O 0.020 +8SW plan-10 CA 0.020 +8SW plan-10 CBJ 0.020 +8SW plan-10 H16 0.020 +8SW plan-10 N 0.020 +8SW plan-11 CBJ 0.020 +8SW plan-11 CBU 0.020 +8SW plan-11 N 0.020 +8SW plan-11 OAD 0.020 +8SW plan-12 CB 0.020 +8SW plan-12 CBH 0.020 +8SW plan-12 H24 0.020 +8SW plan-12 NBD 0.020 +8SW plan-13 CAY 0.020 +8SW plan-13 CBH 0.020 +8SW plan-13 NBD 0.020 +8SW plan-13 OAB 0.020 +8SW plan-14 CAY 0.020 +8SW plan-14 CBI 0.020 +8SW plan-14 H27 0.020 +8SW plan-14 NBC 0.020 +8SW plan-15 CBI 0.020 +8SW plan-15 CBT 0.020 +8SW plan-15 NBC 0.020 +8SW plan-15 OAC 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8SW ring-1 CBS YES +8SW ring-1 CBP YES +8SW ring-1 CAT YES +8SW ring-1 CAQ YES +8SW ring-1 CAW YES +8SW ring-1 CBV YES +8SW ring-2 CBU YES +8SW ring-2 CAV YES +8SW ring-2 CAP YES +8SW ring-2 CAS YES +8SW ring-2 CBO YES +8SW ring-2 CBR YES +8SW ring-3 CBT YES +8SW ring-3 CAU YES +8SW ring-3 CAO YES +8SW ring-3 CAR YES +8SW ring-3 CBN YES +8SW ring-3 CBQ YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8SW InChI InChI 1.03 InChI=1S/C32H32N6O12/c1-2-12-33-31(49)20(38-30(48)18-8-5-11-23(41)27(18)45)14-35-32(50)19(37-29(47)17-7-4-10-22(40)26(17)44)13-34-24(42)15-36-28(46)16-6-3-9-21(39)25(16)43/h1,3-11,19-20,39-41,43-45H,12-15H2,(H,33,49)(H,34,42)(H,35,50)(H,36,46)(H,37,47)(H,38,48)/t19-,20-/m0/s1 -8SW InChIKey InChI 1.03 XJMZSRWAQFOMTB-PMACEKPBSA-N -8SW SMILES_CANONICAL CACTVS 3.385 Oc1cccc(C(=O)NCC(=O)NC[C@H](NC(=O)c2cccc(O)c2O)C(=O)NC[C@H](NC(=O)c3cccc(O)c3O)C(=O)NCC#C)c1O -8SW SMILES CACTVS 3.385 Oc1cccc(C(=O)NCC(=O)NC[CH](NC(=O)c2cccc(O)c2O)C(=O)NC[CH](NC(=O)c3cccc(O)c3O)C(=O)NCC#C)c1O -8SW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C#CCNC(=O)[C@H](CNC(=O)[C@H](CNC(=O)CNC(=O)c1cccc(c1O)O)NC(=O)c2cccc(c2O)O)NC(=O)c3cccc(c3O)O -8SW SMILES "OpenEye OEToolkits" 2.0.6 C#CCNC(=O)C(CNC(=O)C(CNC(=O)CNC(=O)c1cccc(c1O)O)NC(=O)c2cccc(c2O)O)NC(=O)c3cccc(c3O)O +8SW InChI InChI 1.03 +;InChI=1S/C32H32N6O12/c1-2-12-33-31(49)20(38-30(48)18-8-5-11-23(41)27(18)45)14-35-32(50)19(37-29(47)17-7-4-10-22(40)26(17)44)13-34-24(42)15-36-28(46)16-6-3-9-21(39)25(16)43/h1,3-11,19-20,39-41,43-45H,12-15H2,(H,33,49)(H,34,42)(H,35,50)(H,36,46)(H,37,47)(H,38,48)/t19-,20-/m0/s1 +; +8SW InChIKey InChI 1.03 XJMZSRWAQFOMTB-PMACEKPBSA-N +8SW SMILES_CANONICAL CACTVS 3.385 "Oc1cccc(C(=O)NCC(=O)NC[C@H](NC(=O)c2cccc(O)c2O)C(=O)NC[C@H](NC(=O)c3cccc(O)c3O)C(=O)NCC#C)c1O" +8SW SMILES CACTVS 3.385 "Oc1cccc(C(=O)NCC(=O)NC[CH](NC(=O)c2cccc(O)c2O)C(=O)NC[CH](NC(=O)c3cccc(O)c3O)C(=O)NCC#C)c1O" +8SW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C#CCNC(=O)[C@H](CNC(=O)[C@H](CNC(=O)CNC(=O)c1cccc(c1O)O)NC(=O)c2cccc(c2O)O)NC(=O)c3cccc(c3O)O" +8SW SMILES "OpenEye OEToolkits" 2.0.6 "C#CCNC(=O)C(CNC(=O)C(CNC(=O)CNC(=O)c1cccc(c1O)O)NC(=O)c2cccc(c2O)O)NC(=O)c3cccc(c3O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8SW acedrg 243 "dictionary generator" -8SW acedrg_database 11 "data source" -8SW rdkit 2017.03.2 "Chemoinformatics tool" -8SW refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8SW acedrg 326 "dictionary generator" +8SW acedrg_database 12 "data source" +8SW rdkit 2023.03.3 "Chemoinformatics tool" +8SW servalcat 0.4.120 'optimization tool' diff --git a/8/8TK.cif b/8/8TK.cif index fc4622738..a4fb7b631 100644 --- a/8/8TK.cif +++ b/8/8TK.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,126 +7,180 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8TK 8TK 4-azanyl-6-[[(1~{S})-1-(3-methyl-5-oxidanylidene-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]amino]pyrimidine-5-carbonitrile NON-POLYMER 47 29 . -# +8TK 8TK "4-azanyl-6-[[(1~{S})-1-(3-methyl-5-oxidanylidene-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]amino]pyrimidine-5-carbonitrile" NON-POLYMER 47 29 . + data_comp_8TK -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8TK C1 C CH3 0 -3.068 -49.234 18.168 -8TK C2 C CR5 0 -4.434 -48.980 18.706 -8TK C3 C CR15 0 -5.400 -48.221 18.094 -8TK N6 N NR5 0 -4.891 -49.523 19.964 -8TK C7 C CR6 0 -4.205 -50.355 20.902 -8TK C9 C CR6 0 -4.855 -50.766 22.068 -8TK C10 C CR6 0 -6.182 -50.354 22.320 -8TK C11 C CR16 0 -6.834 -49.544 21.386 -8TK C12 C CH1 0 -6.970 -50.759 23.561 -8TK C14 C CH3 0 -8.126 -51.693 23.202 -8TK C16 C CR6 0 -6.757 -48.620 24.846 -8TK C20 C CR16 0 -4.788 -47.893 25.757 -8TK C27 C CR16 0 -2.475 -51.898 24.793 -8TK C30 C CR16 0 -4.356 -53.005 23.096 -8TK S4 S S2 0 -6.788 -48.174 19.003 -8TK C5 C CR56 0 -6.182 -49.135 20.220 -8TK O8 O O 0 -3.043 -50.704 20.672 -8TK N15 N NH1 0 -7.504 -49.618 24.304 -8TK C17 C CR6 0 -7.285 -47.296 25.039 -8TK C18 C CR6 0 -6.423 -46.309 25.626 -8TK N19 N NRD6 0 -5.169 -46.634 25.979 -8TK N21 N NRD6 0 -5.494 -48.892 25.224 -8TK N22 N NH2 0 -6.822 -45.045 25.844 -8TK C23 C CSP 0 -8.631 -46.946 24.658 -8TK N24 N NSP 0 -9.717 -46.682 24.391 -8TK C25 C CR6 0 -4.117 -51.631 23.030 -8TK C26 C CR16 0 -3.163 -51.092 23.895 -8TK C28 C CR16 0 -2.727 -53.254 24.842 -8TK C29 C CR16 0 -3.667 -53.808 23.996 -8TK H1 H H 0 -2.405 -48.902 18.794 -8TK H2 H H 0 -2.965 -48.777 17.319 -8TK H3 H H 0 -2.943 -50.187 18.038 -8TK H4 H H 0 -5.331 -47.769 17.270 -8TK H6 H H 0 -7.714 -49.274 21.550 -8TK H7 H H 0 -6.358 -51.252 24.167 -8TK H8 H H 0 -8.803 -51.200 22.708 -8TK H9 H H 0 -8.518 -52.054 24.016 -8TK H10 H H 0 -7.795 -52.425 22.652 -8TK H11 H H 0 -3.902 -48.105 26.011 -8TK H12 H H 0 -1.834 -51.517 25.370 -8TK H13 H H 0 -4.999 -53.392 22.521 -8TK H14 H H 0 -8.394 -49.590 24.438 -8TK H15 H H 0 -6.409 -44.382 25.446 -8TK H16 H H 0 -7.494 -44.887 26.386 -8TK H17 H H 0 -2.984 -50.164 23.868 -8TK H18 H H 0 -2.259 -53.801 25.453 -8TK H19 H H 0 -3.841 -54.734 24.027 +8TK C1 C1 C CH3 0 -3.215 -49.390 17.918 +8TK C2 C2 C CR5 0 -4.541 -49.180 18.587 +8TK C3 C3 C CR15 0 -5.489 -48.447 17.939 +8TK N6 N1 N NH0 0 -4.963 -49.675 19.891 +8TK C7 C4 C CR6 0 -4.284 -50.435 20.839 +8TK C9 C5 C CR6 0 -4.916 -50.868 22.046 +8TK C10 C6 C CR6 0 -6.219 -50.386 22.310 +8TK C11 C7 C CR16 0 -6.874 -49.593 21.360 +8TK C12 C8 C CH1 0 -7.019 -50.670 23.588 +8TK C14 C9 C CH3 0 -8.160 -51.677 23.410 +8TK C16 C10 C CR6 0 -6.759 -48.480 24.824 +8TK C20 C11 C CR16 0 -4.720 -47.742 25.526 +8TK C27 C12 C CR16 0 -2.058 -51.862 24.359 +8TK C30 C13 C CR16 0 -4.481 -52.875 23.539 +8TK S4 S1 S S2 0 -6.883 -48.309 18.891 +8TK C5 C14 C CR56 0 -6.249 -49.262 20.189 +8TK O8 O1 O O 0 -3.151 -50.833 20.559 +8TK N15 N2 N NH1 0 -7.520 -49.434 24.211 +8TK C17 C15 C CR6 0 -7.331 -47.273 25.331 +8TK C18 C16 C CR6 0 -6.458 -46.337 25.946 +8TK N19 N3 N N20 0 -5.137 -46.591 26.036 +8TK N21 N4 N N20 0 -5.427 -48.694 24.930 +8TK N22 N5 N NH2 0 -6.886 -45.168 26.463 +8TK C23 C17 C CSP 0 -8.737 -47.004 25.235 +8TK N24 N6 N NSP 0 -9.857 -46.788 25.158 +8TK C25 C18 C CR6 0 -4.048 -51.670 22.980 +8TK C26 C19 C CR16 0 -2.843 -51.151 23.464 +8TK C28 C20 C CR16 0 -2.486 -53.073 24.844 +8TK C29 C21 C CR16 0 -3.691 -53.584 24.430 +8TK H1 H1 H H 0 -2.507 -49.264 18.559 +8TK H2 H2 H H 0 -3.109 -48.756 17.199 +8TK H3 H3 H H 0 -3.173 -50.285 17.564 +8TK H4 H4 H H 0 -5.401 -48.062 17.079 +8TK H6 H6 H H 0 -7.751 -49.292 21.526 +8TK H7 H7 H H 0 -6.394 -51.061 24.247 +8TK H8 H8 H H 0 -8.858 -51.285 22.856 +8TK H9 H9 H H 0 -8.530 -51.908 24.279 +8TK H10 H10 H H 0 -7.821 -52.481 22.979 +8TK H11 H11 H H 0 -3.792 -47.906 25.596 +8TK H12 H12 H H 0 -1.231 -51.507 24.640 +8TK H13 H13 H H 0 -5.300 -53.248 23.251 +8TK H14 H14 H H 0 -8.407 -49.291 24.175 +8TK H15 H15 H H 0 -6.309 -44.621 26.832 +8TK H16 H16 H H 0 -7.726 -44.930 26.444 +8TK H17 H17 H H 0 -2.530 -50.324 23.133 +8TK H18 H18 H H 0 -1.953 -53.553 25.459 +8TK H19 H19 H H 0 -3.988 -54.416 24.761 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8TK C1 C(C[5]N[5,6a]C[5])(H)3 +8TK C2 C[5](N[5,6a]C[5,6a]C[6a])(C[5]S[5]H)(CH3){1|O<1>,2|C<3>} +8TK C3 C[5](C[5]N[5,6a]C)(S[5]C[5,6a])(H){2|C<3>} +8TK N6 N[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]O)(C[5]C[5]C){2|C<3>,2|H<1>} +8TK C7 C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]2)(O){1|S<2>,2|C<4>,4|C<3>} +8TK C9 C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]2)(C[6a]C[6a]C){3|H<1>,4|C<3>} +8TK C10 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]2)(CCHN){1|N<3>,1|O<1>,1|S<2>,2|C<3>} +8TK C11 C[6a](C[5,6a]N[5,6a]S[5])(C[6a]C[6a]C)(H){4|C<3>} +8TK C12 C(C[6a]C[6a]2)(NC[6a]H)(CH3)(H) +8TK C14 C(CC[6a]HN)(H)3 +8TK C16 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NCH){1|H<1>,1|N<2>,1|N<3>} +8TK C20 C[6a](N[6a]C[6a])2(H){1|C<3>,2|N<3>} +8TK C27 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +8TK C30 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +8TK S4 S[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]H){1|C<4>,1|H<1>,2|C<3>} +8TK C5 C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|H<1>,1|O<1>,2|C<4>} +8TK O8 O(C[6a]N[5,6a]C[6a]) +8TK N15 N(C[6a]C[6a]N[6a])(CC[6a]CH)(H) +8TK C17 C[6a](C[6a]N[6a]N)2(CN){1|C<3>} +8TK C18 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|H<1>,1|N<2>,1|N<3>} +8TK N19 N[6a](C[6a]C[6a]N)(C[6a]N[6a]H){1|C<2>,1|C<3>} +8TK N21 N[6a](C[6a]C[6a]N)(C[6a]N[6a]H){1|C<2>,1|C<3>} +8TK N22 N(C[6a]C[6a]N[6a])(H)2 +8TK C23 C(C[6a]C[6a]2)(N) +8TK N24 N(CC[6a]) +8TK C25 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>} +8TK C26 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +8TK C28 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +8TK C29 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +8TK H1 H(CC[5]HH) +8TK H2 H(CC[5]HH) +8TK H3 H(CC[5]HH) +8TK H4 H(C[5]C[5]S[5]) +8TK H6 H(C[6a]C[5,6a]C[6a]) +8TK H7 H(CC[6a]CN) +8TK H8 H(CCHH) +8TK H9 H(CCHH) +8TK H10 H(CCHH) +8TK H11 H(C[6a]N[6a]2) +8TK H12 H(C[6a]C[6a]2) +8TK H13 H(C[6a]C[6a]2) +8TK H14 H(NC[6a]C) +8TK H15 H(NC[6a]H) +8TK H16 H(NC[6a]H) +8TK H17 H(C[6a]C[6a]2) +8TK H18 H(C[6a]C[6a]2) +8TK H19 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8TK C1 C2 SINGLE n 1.489 0.0100 1.489 0.0100 -8TK C2 C3 DOUBLE y 1.359 0.0200 1.359 0.0200 -8TK C3 S4 SINGLE y 1.695 0.0200 1.695 0.0200 -8TK C2 N6 SINGLE y 1.392 0.0185 1.392 0.0185 -8TK S4 C5 SINGLE y 1.695 0.0200 1.695 0.0200 -8TK N6 C5 SINGLE y 1.363 0.0100 1.363 0.0100 -8TK N6 C7 SINGLE y 1.422 0.0100 1.422 0.0100 -8TK C11 C5 DOUBLE y 1.386 0.0172 1.386 0.0172 -8TK C7 O8 DOUBLE n 1.232 0.0157 1.232 0.0157 -8TK C7 C9 SINGLE y 1.391 0.0108 1.391 0.0108 -8TK C10 C11 SINGLE y 1.393 0.0114 1.393 0.0114 -8TK C9 C10 DOUBLE y 1.404 0.0100 1.404 0.0100 -8TK C9 C25 SINGLE n 1.487 0.0100 1.487 0.0100 -8TK C10 C12 SINGLE n 1.520 0.0100 1.520 0.0100 -8TK C30 C25 DOUBLE y 1.392 0.0100 1.392 0.0100 -8TK C30 C29 SINGLE y 1.386 0.0100 1.386 0.0100 -8TK C25 C26 SINGLE y 1.392 0.0100 1.392 0.0100 -8TK C12 C14 SINGLE n 1.528 0.0100 1.528 0.0100 -8TK C28 C29 DOUBLE y 1.376 0.0124 1.376 0.0124 -8TK C12 N15 SINGLE n 1.459 0.0100 1.459 0.0100 -8TK C27 C26 DOUBLE y 1.386 0.0100 1.386 0.0100 -8TK C16 N15 SINGLE n 1.347 0.0155 1.347 0.0155 -8TK C27 C28 SINGLE y 1.376 0.0114 1.376 0.0114 -8TK C16 N21 SINGLE y 1.341 0.0100 1.341 0.0100 -8TK C16 C17 DOUBLE y 1.433 0.0100 1.433 0.0100 -8TK C23 N24 TRIPLE n 1.149 0.0200 1.149 0.0200 -8TK C17 C23 SINGLE n 1.440 0.0102 1.440 0.0102 -8TK C20 N21 DOUBLE y 1.329 0.0101 1.329 0.0101 -8TK C17 C18 SINGLE y 1.433 0.0100 1.433 0.0100 -8TK C20 N19 SINGLE y 1.329 0.0101 1.329 0.0101 -8TK C18 N19 DOUBLE y 1.339 0.0100 1.339 0.0100 -8TK C18 N22 SINGLE n 1.343 0.0100 1.343 0.0100 -8TK C1 H1 SINGLE n 1.089 0.0100 0.970 0.0110 -8TK C1 H2 SINGLE n 1.089 0.0100 0.970 0.0110 -8TK C1 H3 SINGLE n 1.089 0.0100 0.970 0.0110 -8TK C3 H4 SINGLE n 1.082 0.0130 0.942 0.0200 -8TK C11 H6 SINGLE n 1.082 0.0130 0.935 0.0111 -8TK C12 H7 SINGLE n 1.089 0.0100 0.999 0.0200 -8TK C14 H8 SINGLE n 1.089 0.0100 0.973 0.0168 -8TK C14 H9 SINGLE n 1.089 0.0100 0.973 0.0168 -8TK C14 H10 SINGLE n 1.089 0.0100 0.973 0.0168 -8TK C20 H11 SINGLE n 1.082 0.0130 0.946 0.0100 -8TK C27 H12 SINGLE n 1.082 0.0130 0.943 0.0180 -8TK C30 H13 SINGLE n 1.082 0.0130 0.945 0.0170 -8TK N15 H14 SINGLE n 1.016 0.0100 0.900 0.0200 -8TK N22 H15 SINGLE n 1.016 0.0100 0.877 0.0200 -8TK N22 H16 SINGLE n 1.016 0.0100 0.877 0.0200 -8TK C26 H17 SINGLE n 1.082 0.0130 0.945 0.0170 -8TK C28 H18 SINGLE n 1.082 0.0130 0.944 0.0161 -8TK C29 H19 SINGLE n 1.082 0.0130 0.943 0.0180 +8TK C1 C2 SINGLE n 1.493 0.0122 1.493 0.0122 +8TK C2 C3 DOUBLE n 1.337 0.0199 1.337 0.0199 +8TK C3 S4 SINGLE n 1.719 0.0194 1.719 0.0194 +8TK C2 N6 SINGLE n 1.395 0.0200 1.395 0.0200 +8TK S4 C5 SINGLE n 1.738 0.0100 1.738 0.0100 +8TK N6 C5 SINGLE y 1.383 0.0150 1.383 0.0150 +8TK N6 C7 SINGLE y 1.381 0.0150 1.381 0.0150 +8TK C11 C5 DOUBLE y 1.373 0.0138 1.373 0.0138 +8TK C7 O8 DOUBLE n 1.233 0.0188 1.233 0.0188 +8TK C7 C9 SINGLE y 1.401 0.0200 1.401 0.0200 +8TK C10 C11 SINGLE y 1.390 0.0145 1.390 0.0145 +8TK C9 C10 DOUBLE y 1.403 0.0100 1.403 0.0100 +8TK C9 C25 SINGLE n 1.496 0.0100 1.496 0.0100 +8TK C10 C12 SINGLE n 1.524 0.0100 1.524 0.0100 +8TK C30 C25 DOUBLE y 1.393 0.0106 1.393 0.0106 +8TK C30 C29 SINGLE y 1.386 0.0100 1.386 0.0100 +8TK C25 C26 SINGLE y 1.393 0.0106 1.393 0.0106 +8TK C12 C14 SINGLE n 1.528 0.0100 1.528 0.0100 +8TK C28 C29 DOUBLE y 1.376 0.0151 1.376 0.0151 +8TK C12 N15 SINGLE n 1.463 0.0100 1.463 0.0100 +8TK C27 C26 DOUBLE y 1.386 0.0100 1.386 0.0100 +8TK C16 N15 SINGLE n 1.347 0.0136 1.347 0.0136 +8TK C27 C28 SINGLE y 1.376 0.0130 1.376 0.0130 +8TK C16 N21 SINGLE y 1.349 0.0100 1.349 0.0100 +8TK C16 C17 DOUBLE y 1.418 0.0136 1.418 0.0136 +8TK C23 N24 TRIPLE n 1.143 0.0104 1.143 0.0104 +8TK C17 C23 SINGLE n 1.433 0.0100 1.433 0.0100 +8TK C20 N21 DOUBLE y 1.328 0.0100 1.328 0.0100 +8TK C17 C18 SINGLE y 1.415 0.0120 1.415 0.0120 +8TK C20 N19 SINGLE y 1.328 0.0100 1.328 0.0100 +8TK C18 N19 DOUBLE y 1.349 0.0100 1.349 0.0100 +8TK C18 N22 SINGLE n 1.345 0.0100 1.345 0.0100 +8TK C1 H1 SINGLE n 1.092 0.0100 0.964 0.0100 +8TK C1 H2 SINGLE n 1.092 0.0100 0.964 0.0100 +8TK C1 H3 SINGLE n 1.092 0.0100 0.964 0.0100 +8TK C3 H4 SINGLE n 1.085 0.0150 0.945 0.0184 +8TK C11 H6 SINGLE n 1.085 0.0150 0.942 0.0147 +8TK C12 H7 SINGLE n 1.092 0.0100 0.997 0.0200 +8TK C14 H8 SINGLE n 1.092 0.0100 0.973 0.0157 +8TK C14 H9 SINGLE n 1.092 0.0100 0.973 0.0157 +8TK C14 H10 SINGLE n 1.092 0.0100 0.973 0.0157 +8TK C20 H11 SINGLE n 1.085 0.0150 0.945 0.0100 +8TK C27 H12 SINGLE n 1.085 0.0150 0.943 0.0175 +8TK C30 H13 SINGLE n 1.085 0.0150 0.945 0.0176 +8TK N15 H14 SINGLE n 1.013 0.0120 0.899 0.0200 +8TK N22 H15 SINGLE n 1.013 0.0120 0.875 0.0200 +8TK N22 H16 SINGLE n 1.013 0.0120 0.875 0.0200 +8TK C26 H17 SINGLE n 1.085 0.0150 0.945 0.0176 +8TK C28 H18 SINGLE n 1.085 0.0150 0.944 0.0170 +8TK C29 H19 SINGLE n 1.085 0.0150 0.943 0.0175 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -135,88 +188,89 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8TK C2 C1 H1 109.478 1.50 -8TK C2 C1 H2 109.478 1.50 -8TK C2 C1 H3 109.478 1.50 -8TK H1 C1 H2 109.465 1.50 -8TK H1 C1 H3 109.465 1.50 -8TK H2 C1 H3 109.465 1.50 -8TK C1 C2 C3 128.166 1.50 -8TK C1 C2 N6 124.061 2.52 -8TK C3 C2 N6 107.772 1.50 -8TK C2 C3 S4 108.219 3.00 -8TK C2 C3 H4 128.328 2.51 -8TK S4 C3 H4 123.452 3.00 -8TK C2 N6 C5 107.570 1.50 -8TK C2 N6 C7 130.854 1.58 -8TK C5 N6 C7 121.576 1.50 -8TK N6 C7 O8 119.130 2.08 -8TK N6 C7 C9 119.191 3.00 -8TK O8 C7 C9 121.679 1.85 -8TK C7 C9 C10 120.499 1.82 -8TK C7 C9 C25 119.555 1.63 -8TK C10 C9 C25 119.946 2.06 -8TK C11 C10 C9 119.461 1.50 -8TK C11 C10 C12 119.779 1.73 -8TK C9 C10 C12 120.760 2.26 -8TK C5 C11 C10 119.404 1.50 -8TK C5 C11 H6 120.719 1.50 -8TK C10 C11 H6 119.877 1.50 -8TK C10 C12 C14 112.546 2.01 -8TK C10 C12 N15 112.662 2.19 -8TK C10 C12 H7 107.328 1.50 -8TK C14 C12 N15 108.742 1.50 -8TK C14 C12 H7 108.588 1.50 -8TK N15 C12 H7 108.325 1.50 -8TK C12 C14 H8 109.657 1.50 -8TK C12 C14 H9 109.657 1.50 -8TK C12 C14 H10 109.657 1.50 -8TK H8 C14 H9 109.407 1.50 -8TK H8 C14 H10 109.407 1.50 -8TK H9 C14 H10 109.407 1.50 -8TK N15 C16 N21 118.673 1.87 -8TK N15 C16 C17 120.952 1.50 -8TK N21 C16 C17 120.374 1.50 -8TK N21 C20 N19 127.896 1.50 -8TK N21 C20 H11 116.052 1.50 -8TK N19 C20 H11 116.052 1.50 -8TK C26 C27 C28 120.251 1.50 -8TK C26 C27 H12 119.823 1.50 -8TK C28 C27 H12 119.926 1.50 -8TK C25 C30 C29 120.887 1.50 -8TK C25 C30 H13 119.477 1.50 -8TK C29 C30 H13 119.636 1.50 -8TK C3 S4 C5 108.219 3.00 -8TK S4 C5 N6 108.219 3.00 -8TK S4 C5 C11 131.912 3.00 -8TK N6 C5 C11 119.869 1.50 -8TK C12 N15 C16 124.473 1.50 -8TK C12 N15 H14 117.933 1.50 -8TK C16 N15 H14 117.593 1.50 -8TK C16 C17 C23 120.354 2.02 -8TK C16 C17 C18 119.291 1.50 -8TK C23 C17 C18 120.354 2.02 -8TK C17 C18 N19 120.374 1.50 -8TK C17 C18 N22 121.930 1.50 -8TK N19 C18 N22 117.696 1.55 -8TK C20 N19 C18 116.032 1.50 -8TK C16 N21 C20 116.032 1.50 -8TK C18 N22 H15 119.860 1.50 -8TK C18 N22 H16 119.860 1.50 -8TK H15 N22 H16 120.280 1.85 -8TK N24 C23 C17 177.968 1.50 -8TK C9 C25 C30 121.096 1.52 -8TK C9 C25 C26 121.096 1.52 -8TK C30 C25 C26 117.808 1.50 -8TK C25 C26 C27 120.887 1.50 -8TK C25 C26 H17 119.477 1.50 -8TK C27 C26 H17 119.636 1.50 -8TK C29 C28 C27 119.915 1.50 -8TK C29 C28 H18 120.043 1.50 -8TK C27 C28 H18 120.043 1.50 -8TK C30 C29 C28 120.251 1.50 -8TK C30 C29 H19 119.823 1.50 -8TK C28 C29 H19 119.926 1.50 +8TK C2 C1 H1 109.462 1.50 +8TK C2 C1 H2 109.462 1.50 +8TK C2 C1 H3 109.462 1.50 +8TK H1 C1 H2 109.481 1.50 +8TK H1 C1 H3 109.481 1.50 +8TK H2 C1 H3 109.481 1.50 +8TK C1 C2 C3 126.394 3.00 +8TK C1 C2 N6 124.857 3.00 +8TK C3 C2 N6 108.749 3.00 +8TK C2 C3 S4 110.873 1.50 +8TK C2 C3 H4 125.187 3.00 +8TK S4 C3 H4 123.940 1.50 +8TK C2 N6 C5 109.165 3.00 +8TK C2 N6 C7 129.840 1.50 +8TK C5 N6 C7 120.995 1.70 +8TK N6 C7 O8 117.942 1.50 +8TK N6 C7 C9 119.287 3.00 +8TK O8 C7 C9 122.770 3.00 +8TK C7 C9 C10 119.938 3.00 +8TK C7 C9 C25 117.795 2.53 +8TK C10 C9 C25 122.267 3.00 +8TK C11 C10 C9 120.195 1.50 +8TK C11 C10 C12 120.439 3.00 +8TK C9 C10 C12 119.366 3.00 +8TK C5 C11 C10 119.036 1.50 +8TK C5 C11 H6 120.831 1.50 +8TK C10 C11 H6 120.133 1.50 +8TK C10 C12 C14 112.690 3.00 +8TK C10 C12 N15 112.204 3.00 +8TK C10 C12 H7 107.391 1.50 +8TK C14 C12 N15 109.058 1.63 +8TK C14 C12 H7 108.653 1.70 +8TK N15 C12 H7 107.637 1.78 +8TK C12 C14 H8 109.677 1.50 +8TK C12 C14 H9 109.677 1.50 +8TK C12 C14 H10 109.677 1.50 +8TK H8 C14 H9 109.412 1.50 +8TK H8 C14 H10 109.412 1.50 +8TK H9 C14 H10 109.412 1.50 +8TK N15 C16 N21 117.589 3.00 +8TK N15 C16 C17 121.557 1.50 +8TK N21 C16 C17 120.854 1.50 +8TK N21 C20 N19 128.636 1.50 +8TK N21 C20 H11 115.682 2.55 +8TK N19 C20 H11 115.682 2.55 +8TK C26 C27 C28 120.265 1.50 +8TK C26 C27 H12 119.807 1.50 +8TK C28 C27 H12 119.929 1.50 +8TK C25 C30 C29 120.853 1.50 +8TK C25 C30 H13 119.500 1.50 +8TK C29 C30 H13 119.647 1.50 +8TK C3 S4 C5 100.147 1.70 +8TK S4 C5 N6 111.065 1.50 +8TK S4 C5 C11 128.386 1.93 +8TK N6 C5 C11 120.549 3.00 +8TK C12 N15 C16 124.382 1.69 +8TK C12 N15 H14 118.244 2.67 +8TK C16 N15 H14 117.374 3.00 +8TK C16 C17 C23 121.013 3.00 +8TK C16 C17 C18 117.974 2.02 +8TK C23 C17 C18 121.013 3.00 +8TK C17 C18 N19 120.854 1.50 +8TK C17 C18 N22 121.631 1.50 +8TK N19 C18 N22 117.515 2.17 +8TK C20 N19 C18 116.733 1.50 +8TK C16 N21 C20 114.950 1.50 +8TK C18 N22 H15 119.897 3.00 +8TK C18 N22 H16 119.897 3.00 +8TK H15 N22 H16 120.206 3.00 +8TK N24 C23 C17 180.000 3.00 +8TK C9 C25 C30 121.076 2.79 +8TK C9 C25 C26 121.076 2.79 +8TK C30 C25 C26 117.847 1.50 +8TK C25 C26 C27 120.853 1.50 +8TK C25 C26 H17 119.500 1.50 +8TK C27 C26 H17 119.647 1.50 +8TK C29 C28 C27 119.917 1.50 +8TK C29 C28 H18 120.041 1.50 +8TK C27 C28 H18 120.041 1.50 +8TK C30 C29 C28 120.265 1.50 +8TK C30 C29 H19 119.807 1.50 +8TK C28 C29 H19 119.929 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -227,36 +281,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8TK sp2_sp3_1 C3 C2 C1 H1 150.000 10.0 6 -8TK sp2_sp2_7 N21 C16 N15 C12 0.000 5.0 2 -8TK const_76 N15 C16 C17 C23 0.000 10.0 2 -8TK const_22 N15 C16 N21 C20 180.000 10.0 2 -8TK const_25 N21 C20 N19 C18 0.000 10.0 2 -8TK const_23 N19 C20 N21 C16 0.000 10.0 2 -8TK const_33 C25 C26 C27 C28 0.000 10.0 2 -8TK const_69 C26 C27 C28 C29 0.000 10.0 2 -8TK const_43 C9 C25 C30 C29 180.000 10.0 2 -8TK const_45 C28 C29 C30 C25 0.000 10.0 2 -8TK const_59 N6 C5 S4 C3 0.000 10.0 2 -8TK const_32 C23 C17 C18 N22 0.000 10.0 2 -8TK other_tor_1 N24 C23 C17 C16 90.000 10.0 1 -8TK const_28 N22 C18 N19 C20 180.000 10.0 2 -8TK sp2_sp2_9 C17 C18 N22 H15 180.000 5.0 2 -8TK const_55 C1 C2 C3 S4 180.000 10.0 2 -8TK const_63 C1 C2 N6 C5 180.000 10.0 2 -8TK const_39 C9 C25 C26 C27 180.000 10.0 2 -8TK const_49 C27 C28 C29 C30 0.000 10.0 2 -8TK const_57 C2 C3 S4 C5 0.000 10.0 2 -8TK const_sp2_sp2_1 S4 C5 N6 C2 0.000 5.0 2 -8TK const_68 O8 C7 N6 C2 0.000 10.0 2 -8TK const_19 O8 C7 C9 C10 180.000 10.0 2 -8TK sp2_sp2_1 C30 C25 C9 C7 180.000 5.0 2 -8TK const_15 C12 C10 C9 C7 180.000 10.0 2 -8TK const_11 C12 C10 C11 C5 180.000 10.0 2 -8TK sp2_sp3_7 C11 C10 C12 C14 150.000 10.0 6 -8TK const_sp2_sp2_6 C10 C11 C5 S4 180.000 5.0 2 -8TK sp2_sp3_14 C16 N15 C12 C14 120.000 10.0 6 -8TK sp3_sp3_4 N15 C12 C14 H8 60.000 10.0 3 +8TK sp2_sp3_1 C3 C2 C1 H1 150.000 20.0 6 +8TK sp2_sp2_1 N21 C16 N15 C12 0.000 5.0 2 +8TK const_0 N15 C16 C17 C23 0.000 0.0 1 +8TK const_1 N15 C16 N21 C20 180.000 0.0 1 +8TK const_2 N21 C20 N19 C18 0.000 0.0 1 +8TK const_3 N19 C20 N21 C16 0.000 0.0 1 +8TK const_4 C25 C26 C27 C28 0.000 0.0 1 +8TK const_5 C26 C27 C28 C29 0.000 0.0 1 +8TK const_6 C9 C25 C30 C29 180.000 0.0 1 +8TK const_7 C28 C29 C30 C25 0.000 0.0 1 +8TK sp2_sp2_2 N6 C5 S4 C3 0.000 5.0 1 +8TK const_8 C23 C17 C18 N22 0.000 0.0 1 +8TK const_9 N22 C18 N19 C20 180.000 0.0 1 +8TK sp2_sp2_3 C17 C18 N22 H15 180.000 5.0 2 +8TK sp2_sp2_4 C1 C2 C3 S4 180.000 5.0 1 +8TK sp2_sp2_5 C1 C2 N6 C5 180.000 5.0 1 +8TK const_10 C9 C25 C26 C27 180.000 0.0 1 +8TK const_11 C27 C28 C29 C30 0.000 0.0 1 +8TK sp2_sp2_6 C2 C3 S4 C5 0.000 5.0 1 +8TK const_12 S4 C5 N6 C2 0.000 0.0 1 +8TK const_13 O8 C7 N6 C2 0.000 0.0 1 +8TK const_14 O8 C7 C9 C10 180.000 0.0 1 +8TK sp2_sp2_7 C30 C25 C9 C7 180.000 5.0 2 +8TK const_15 C12 C10 C9 C7 180.000 0.0 1 +8TK const_16 C12 C10 C11 C5 180.000 0.0 1 +8TK sp2_sp3_2 C11 C10 C12 C14 150.000 20.0 6 +8TK const_17 C10 C11 C5 S4 180.000 0.0 1 +8TK sp2_sp3_3 C16 N15 C12 C14 120.000 20.0 6 +8TK sp3_sp3_1 N15 C12 C14 H8 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -265,75 +319,112 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8TK chir_1 C12 N15 C10 C14 positive +8TK chir_1 C12 N15 C10 C14 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8TK plan-1 C1 0.020 -8TK plan-1 C10 0.020 -8TK plan-1 C11 0.020 -8TK plan-1 C12 0.020 -8TK plan-1 C2 0.020 -8TK plan-1 C25 0.020 -8TK plan-1 C3 0.020 -8TK plan-1 C5 0.020 -8TK plan-1 C7 0.020 -8TK plan-1 C9 0.020 -8TK plan-1 H4 0.020 -8TK plan-1 H6 0.020 -8TK plan-1 N6 0.020 -8TK plan-1 O8 0.020 -8TK plan-1 S4 0.020 -8TK plan-2 C16 0.020 -8TK plan-2 C17 0.020 -8TK plan-2 C18 0.020 -8TK plan-2 C20 0.020 -8TK plan-2 C23 0.020 -8TK plan-2 H11 0.020 -8TK plan-2 N15 0.020 -8TK plan-2 N19 0.020 -8TK plan-2 N21 0.020 -8TK plan-2 N22 0.020 -8TK plan-3 C25 0.020 -8TK plan-3 C26 0.020 -8TK plan-3 C27 0.020 -8TK plan-3 C28 0.020 -8TK plan-3 C29 0.020 -8TK plan-3 C30 0.020 -8TK plan-3 C9 0.020 -8TK plan-3 H12 0.020 -8TK plan-3 H13 0.020 -8TK plan-3 H17 0.020 -8TK plan-3 H18 0.020 -8TK plan-3 H19 0.020 -8TK plan-4 C12 0.020 -8TK plan-4 C16 0.020 -8TK plan-4 H14 0.020 -8TK plan-4 N15 0.020 -8TK plan-5 C18 0.020 -8TK plan-5 H15 0.020 -8TK plan-5 H16 0.020 -8TK plan-5 N22 0.020 +8TK plan-1 C16 0.020 +8TK plan-1 C17 0.020 +8TK plan-1 C18 0.020 +8TK plan-1 C20 0.020 +8TK plan-1 C23 0.020 +8TK plan-1 H11 0.020 +8TK plan-1 N15 0.020 +8TK plan-1 N19 0.020 +8TK plan-1 N21 0.020 +8TK plan-1 N22 0.020 +8TK plan-2 C25 0.020 +8TK plan-2 C26 0.020 +8TK plan-2 C27 0.020 +8TK plan-2 C28 0.020 +8TK plan-2 C29 0.020 +8TK plan-2 C30 0.020 +8TK plan-2 C9 0.020 +8TK plan-2 H12 0.020 +8TK plan-2 H13 0.020 +8TK plan-2 H17 0.020 +8TK plan-2 H18 0.020 +8TK plan-2 H19 0.020 +8TK plan-3 C10 0.020 +8TK plan-3 C11 0.020 +8TK plan-3 C12 0.020 +8TK plan-3 C2 0.020 +8TK plan-3 C25 0.020 +8TK plan-3 C5 0.020 +8TK plan-3 C7 0.020 +8TK plan-3 C9 0.020 +8TK plan-3 H6 0.020 +8TK plan-3 N6 0.020 +8TK plan-3 O8 0.020 +8TK plan-3 S4 0.020 +8TK plan-4 C1 0.020 +8TK plan-4 C2 0.020 +8TK plan-4 C3 0.020 +8TK plan-4 N6 0.020 +8TK plan-5 C2 0.020 +8TK plan-5 C3 0.020 +8TK plan-5 H4 0.020 +8TK plan-5 S4 0.020 +8TK plan-6 C12 0.020 +8TK plan-6 C16 0.020 +8TK plan-6 H14 0.020 +8TK plan-6 N15 0.020 +8TK plan-7 C18 0.020 +8TK plan-7 H15 0.020 +8TK plan-7 H16 0.020 +8TK plan-7 N22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8TK ring-1 C16 YES +8TK ring-1 C20 YES +8TK ring-1 C17 YES +8TK ring-1 C18 YES +8TK ring-1 N19 YES +8TK ring-1 N21 YES +8TK ring-2 C27 YES +8TK ring-2 C30 YES +8TK ring-2 C25 YES +8TK ring-2 C26 YES +8TK ring-2 C28 YES +8TK ring-2 C29 YES +8TK ring-3 C2 NO +8TK ring-3 C3 NO +8TK ring-3 N6 NO +8TK ring-3 S4 NO +8TK ring-3 C5 NO +8TK ring-4 N6 YES +8TK ring-4 C7 YES +8TK ring-4 C9 YES +8TK ring-4 C10 YES +8TK ring-4 C11 YES +8TK ring-4 C5 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8TK InChI InChI 1.03 InChI=1S/C21H18N6OS/c1-12-10-29-17-8-15(13(2)26-20-16(9-22)19(23)24-11-25-20)18(21(28)27(12)17)14-6-4-3-5-7-14/h3-8,10-11,13H,1-2H3,(H3,23,24,25,26)/t13-/m0/s1 -8TK InChIKey InChI 1.03 XLCBQUCCOPILIO-ZDUSSCGKSA-N -8TK SMILES_CANONICAL CACTVS 3.385 C[C@H](Nc1ncnc(N)c1C#N)C2=C(C(=O)N3C(=CSC3=C2)C)c4ccccc4 -8TK SMILES CACTVS 3.385 C[CH](Nc1ncnc(N)c1C#N)C2=C(C(=O)N3C(=CSC3=C2)C)c4ccccc4 -8TK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC1=CSC2=CC(=C(C(=O)N12)c3ccccc3)[C@H](C)Nc4c(c(ncn4)N)C#N -8TK SMILES "OpenEye OEToolkits" 2.0.6 CC1=CSC2=CC(=C(C(=O)N12)c3ccccc3)C(C)Nc4c(c(ncn4)N)C#N +8TK InChI InChI 1.03 "InChI=1S/C21H18N6OS/c1-12-10-29-17-8-15(13(2)26-20-16(9-22)19(23)24-11-25-20)18(21(28)27(12)17)14-6-4-3-5-7-14/h3-8,10-11,13H,1-2H3,(H3,23,24,25,26)/t13-/m0/s1" +8TK InChIKey InChI 1.03 XLCBQUCCOPILIO-ZDUSSCGKSA-N +8TK SMILES_CANONICAL CACTVS 3.385 "C[C@H](Nc1ncnc(N)c1C#N)C2=C(C(=O)N3C(=CSC3=C2)C)c4ccccc4" +8TK SMILES CACTVS 3.385 "C[CH](Nc1ncnc(N)c1C#N)C2=C(C(=O)N3C(=CSC3=C2)C)c4ccccc4" +8TK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=CSC2=CC(=C(C(=O)N12)c3ccccc3)[C@H](C)Nc4c(c(ncn4)N)C#N" +8TK SMILES "OpenEye OEToolkits" 2.0.6 "CC1=CSC2=CC(=C(C(=O)N12)c3ccccc3)C(C)Nc4c(c(ncn4)N)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8TK acedrg 243 "dictionary generator" -8TK acedrg_database 11 "data source" -8TK rdkit 2017.03.2 "Chemoinformatics tool" -8TK refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8TK acedrg 326 "dictionary generator" +8TK acedrg_database 12 "data source" +8TK rdkit 2023.03.3 "Chemoinformatics tool" +8TK servalcat 0.4.120 'optimization tool' diff --git a/8/8TN.cif b/8/8TN.cif index 7eb6ebc3b..786a23353 100644 --- a/8/8TN.cif +++ b/8/8TN.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,148 +7,213 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8TN 8TN 4-azanyl-6-[[(1~{S})-1-[6-[3-[(dimethylamino)methyl]phenyl]-3-methyl-5-oxidanylidene-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile NON-POLYMER 58 33 . -# +8TN 8TN "4-azanyl-6-[[(1~{S})-1-[6-[3-[(dimethylamino)methyl]phenyl]-3-methyl-5-oxidanylidene-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile" NON-POLYMER 58 33 . + data_comp_8TN -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8TN C1 C CSP 0 -8.721 -47.435 25.004 -8TN C2 C CR16 0 -2.299 -52.069 24.661 -8TN C3 C CR16 0 -3.024 -51.276 23.780 -8TN C7 C CR6 0 -7.333 -47.728 25.259 -8TN C8 C CR6 0 -4.018 -51.824 22.968 -8TN C9 C CR6 0 -3.550 -54.009 23.953 -8TN C10 C CR6 0 -6.493 -46.740 25.877 -8TN C11 C CR6 0 -6.739 -48.991 24.909 -8TN C12 C CR16 0 -6.833 -49.812 21.404 -8TN C13 C CR15 0 -5.516 -48.329 18.143 -8TN C14 C CR6 0 -4.798 -50.967 22.030 -8TN C15 C CR6 0 -6.139 -50.620 22.307 -8TN C16 C CR5 0 -4.499 -49.057 18.708 -8TN C19 C CH3 0 -3.140 -49.209 18.114 -8TN C20 C CH3 0 -8.023 -52.055 23.170 -8TN C21 C CH3 0 -1.953 -56.407 22.788 -8TN C22 C CH3 0 -4.080 -57.559 22.805 -8TN C24 C CH1 0 -6.899 -51.088 23.544 -8TN N25 N NSP 0 -9.849 -47.240 24.885 -8TN N26 N NRD6 0 -5.199 -47.008 26.115 -8TN N29 N NH2 0 -6.953 -45.531 26.238 -8TN C4 C CR16 0 -2.560 -53.428 24.748 -8TN C5 C CR16 0 -4.265 -53.198 23.072 -8TN C6 C CR16 0 -4.758 -48.213 25.751 -8TN C17 C CR56 0 -6.213 -49.342 20.245 -8TN C18 C CR6 0 -4.178 -50.493 20.870 -8TN C23 C CH2 0 -3.843 -55.489 24.043 -8TN N27 N NRD6 0 -5.437 -49.207 25.176 -8TN N28 N NR5 0 -4.909 -49.664 19.961 -8TN N30 N NH1 0 -7.461 -49.987 24.326 -8TN N31 N NT 0 -3.413 -56.256 22.861 -8TN O32 O O 0 -3.006 -50.789 20.623 -8TN S33 S S2 0 -6.888 -48.375 19.073 -8TN H1 H H 0 -1.627 -51.682 25.202 -8TN H2 H H 0 -2.840 -50.351 23.727 -8TN H3 H H 0 -7.722 -49.585 21.584 -8TN H4 H H 0 -5.487 -47.848 17.334 -8TN H6 H H 0 -2.468 -49.172 18.812 -8TN H7 H H 0 -2.985 -48.486 17.485 -8TN H8 H H 0 -3.081 -50.059 17.649 -8TN H9 H H 0 -7.684 -52.727 22.553 -8TN H10 H H 0 -8.749 -51.565 22.746 -8TN H11 H H 0 -8.356 -52.493 23.973 -8TN H12 H H 0 -1.521 -55.911 23.511 -8TN H13 H H 0 -1.638 -56.061 21.931 -8TN H14 H H 0 -1.709 -57.351 22.861 -8TN H15 H H 0 -3.867 -58.069 23.611 -8TN H16 H H 0 -3.773 -58.052 22.019 -8TN H17 H H 0 -5.047 -57.431 22.748 -8TN H18 H H 0 -6.265 -51.575 24.131 -8TN H19 H H 0 -6.606 -44.808 25.883 -8TN H20 H H 0 -7.599 -45.468 26.828 -8TN H21 H H 0 -2.065 -53.963 25.347 -8TN H22 H H 0 -4.938 -53.584 22.535 -8TN H23 H H 0 -3.844 -48.386 25.926 -8TN H24 H H 0 -4.811 -55.601 24.163 -8TN H25 H H 0 -3.404 -55.853 24.841 -8TN H26 H H 0 -8.351 -49.985 24.457 +8TN C1 C1 C CSP 0 -8.758 -47.562 25.364 +8TN C2 C2 C CR16 0 -1.991 -52.026 24.241 +8TN C3 C3 C CR16 0 -2.808 -51.284 23.406 +8TN C7 C4 C CR6 0 -7.340 -47.775 25.420 +8TN C8 C5 C CR6 0 -3.939 -51.845 22.807 +8TN C9 C6 C CR6 0 -3.470 -53.906 24.032 +8TN C10 C7 C CR6 0 -6.492 -46.818 26.036 +8TN C11 C8 C CR6 0 -6.733 -48.946 24.871 +8TN C12 C9 C CR16 0 -6.880 -49.803 21.377 +8TN C13 C10 C CR15 0 -5.579 -48.308 18.058 +8TN C14 C11 C CR6 0 -4.853 -51.019 21.943 +8TN C15 C12 C CR6 0 -6.177 -50.635 22.254 +8TN C16 C13 C CR5 0 -4.589 -49.041 18.640 +8TN C19 C14 C CH3 0 -3.262 -49.128 17.946 +8TN C20 C15 C CH3 0 -8.034 -52.109 23.273 +8TN C21 C16 C CH3 0 -2.150 -56.848 23.345 +8TN C22 C17 C CH3 0 -4.541 -57.372 23.090 +8TN C24 C18 C CH1 0 -6.933 -51.071 23.516 +8TN N25 N1 N NSP 0 -9.887 -47.392 25.319 +8TN N26 N2 N N20 0 -5.160 -47.019 26.088 +8TN N29 N3 N NH2 0 -6.954 -45.681 26.594 +8TN C4 C19 C CR16 0 -2.322 -53.330 24.557 +8TN C5 C20 C CR16 0 -4.281 -53.143 23.199 +8TN C6 C21 C CR16 0 -4.708 -48.139 25.539 +8TN C17 C22 C CR56 0 -6.281 -49.344 20.235 +8TN C18 C23 C CR6 0 -4.249 -50.456 20.785 +8TN C23 C24 C CH2 0 -3.852 -55.342 24.360 +8TN N27 N4 N N20 0 -5.390 -49.104 24.935 +8TN N28 N5 N NH0 0 -4.975 -49.662 19.901 +8TN N30 N6 N NH1 0 -7.470 -49.912 24.247 +8TN N31 N7 N N30 0 -3.527 -56.298 23.244 +8TN O32 O1 O O 0 -3.098 -50.774 20.474 +8TN S33 S1 S S2 0 -6.973 -48.324 19.020 +8TN H1 H1 H H 0 -1.209 -51.638 24.601 +8TN H2 H2 H H 0 -2.565 -50.397 23.189 +8TN H3 H3 H H 0 -7.771 -49.565 21.570 +8TN H4 H4 H H 0 -5.517 -47.847 17.233 +8TN H6 H6 H H 0 -2.553 -49.054 18.595 +8TN H7 H7 H H 0 -3.182 -48.411 17.306 +8TN H8 H8 H H 0 -3.194 -49.974 17.490 +8TN H9 H9 H H 0 -8.378 -52.426 24.126 +8TN H10 H10 H H 0 -7.670 -52.861 22.773 +8TN H11 H11 H H 0 -8.758 -51.705 22.764 +8TN H12 H12 H H 0 -1.507 -56.115 23.405 +8TN H13 H13 H H 0 -1.948 -57.381 22.552 +8TN H14 H14 H H 0 -2.071 -57.409 24.141 +8TN H15 H15 H H 0 -4.319 -57.929 22.318 +8TN H16 H16 H H 0 -5.422 -56.974 22.945 +8TN H17 H17 H H 0 -4.567 -57.927 23.894 +8TN H18 H18 H H 0 -6.277 -51.487 24.126 +8TN H19 H19 H H 0 -6.391 -45.120 26.962 +8TN H20 H20 H H 0 -7.804 -45.479 26.601 +8TN H21 H21 H H 0 -1.766 -53.831 25.132 +8TN H22 H22 H H 0 -5.051 -53.541 22.827 +8TN H23 H23 H H 0 -3.773 -48.266 25.582 +8TN H24 H24 H H 0 -3.382 -55.623 25.191 +8TN H25 H25 H H 0 -4.827 -55.368 24.551 +8TN H26 H26 H H 0 -8.366 -49.835 24.287 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8TN C1 C(C[6a]C[6a]2)(N) +8TN C2 C[6a](C[6a]C[6a]H)2(H){1|C<4>,2|C<3>} +8TN C3 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +8TN C7 C[6a](C[6a]N[6a]N)2(CN){1|C<3>} +8TN C8 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>} +8TN C9 C[6a](C[6a]C[6a]H)2(CHHN){1|H<1>,2|C<3>} +8TN C10 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|H<1>,1|N<2>,1|N<3>} +8TN C11 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NCH){1|H<1>,1|N<2>,1|N<3>} +8TN C12 C[6a](C[5,6a]N[5,6a]S[5])(C[6a]C[6a]C)(H){4|C<3>} +8TN C13 C[5](C[5]N[5,6a]C)(S[5]C[5,6a])(H){2|C<3>} +8TN C14 C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]2)(C[6a]C[6a]C){3|H<1>,4|C<3>} +8TN C15 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]2)(CCHN){1|N<3>,1|O<1>,1|S<2>,2|C<3>} +8TN C16 C[5](N[5,6a]C[5,6a]C[6a])(C[5]S[5]H)(CH3){1|O<1>,2|C<3>} +8TN C19 C(C[5]N[5,6a]C[5])(H)3 +8TN C20 C(CC[6a]HN)(H)3 +8TN C21 C(NCC)(H)3 +8TN C22 C(NCC)(H)3 +8TN C24 C(C[6a]C[6a]2)(NC[6a]H)(CH3)(H) +8TN N25 N(CC[6a]) +8TN N26 N[6a](C[6a]C[6a]N)(C[6a]N[6a]H){1|C<2>,1|C<3>} +8TN N29 N(C[6a]C[6a]N[6a])(H)2 +8TN C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +8TN C5 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +8TN C6 C[6a](N[6a]C[6a])2(H){1|C<3>,2|N<3>} +8TN C17 C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|H<1>,1|O<1>,2|C<4>} +8TN C18 C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]2)(O){1|S<2>,2|C<4>,4|C<3>} +8TN C23 C(C[6a]C[6a]2)(NCC)(H)2 +8TN N27 N[6a](C[6a]C[6a]N)(C[6a]N[6a]H){1|C<2>,1|C<3>} +8TN N28 N[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]O)(C[5]C[5]C){2|C<3>,2|H<1>} +8TN N30 N(C[6a]C[6a]N[6a])(CC[6a]CH)(H) +8TN N31 N(CC[6a]HH)(CH3)2 +8TN O32 O(C[6a]N[5,6a]C[6a]) +8TN S33 S[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]H){1|C<4>,1|H<1>,2|C<3>} +8TN H1 H(C[6a]C[6a]2) +8TN H2 H(C[6a]C[6a]2) +8TN H3 H(C[6a]C[5,6a]C[6a]) +8TN H4 H(C[5]C[5]S[5]) +8TN H6 H(CC[5]HH) +8TN H7 H(CC[5]HH) +8TN H8 H(CC[5]HH) +8TN H9 H(CCHH) +8TN H10 H(CCHH) +8TN H11 H(CCHH) +8TN H12 H(CHHN) +8TN H13 H(CHHN) +8TN H14 H(CHHN) +8TN H15 H(CHHN) +8TN H16 H(CHHN) +8TN H17 H(CHHN) +8TN H18 H(CC[6a]CN) +8TN H19 H(NC[6a]H) +8TN H20 H(NC[6a]H) +8TN H21 H(C[6a]C[6a]2) +8TN H22 H(C[6a]C[6a]2) +8TN H23 H(C[6a]N[6a]2) +8TN H24 H(CC[6a]HN) +8TN H25 H(CC[6a]HN) +8TN H26 H(NC[6a]C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8TN C16 C19 SINGLE n 1.489 0.0100 1.489 0.0100 -8TN C13 C16 DOUBLE y 1.359 0.0200 1.359 0.0200 -8TN C13 S33 SINGLE y 1.695 0.0200 1.695 0.0200 -8TN C16 N28 SINGLE y 1.392 0.0185 1.392 0.0185 -8TN C17 S33 SINGLE y 1.695 0.0200 1.695 0.0200 -8TN C17 N28 SINGLE y 1.363 0.0100 1.363 0.0100 -8TN C18 N28 SINGLE y 1.422 0.0100 1.422 0.0100 -8TN C12 C17 DOUBLE y 1.386 0.0172 1.386 0.0172 -8TN C18 O32 DOUBLE n 1.232 0.0157 1.232 0.0157 -8TN C14 C18 SINGLE y 1.391 0.0108 1.391 0.0108 -8TN C12 C15 SINGLE y 1.393 0.0114 1.393 0.0114 -8TN C22 N31 SINGLE n 1.461 0.0111 1.461 0.0111 -8TN C14 C15 DOUBLE y 1.404 0.0100 1.404 0.0100 -8TN C8 C14 SINGLE n 1.487 0.0100 1.487 0.0100 -8TN C21 N31 SINGLE n 1.461 0.0111 1.461 0.0111 -8TN C23 N31 SINGLE n 1.464 0.0138 1.464 0.0138 -8TN C15 C24 SINGLE n 1.520 0.0100 1.520 0.0100 -8TN C8 C5 DOUBLE y 1.395 0.0100 1.395 0.0100 -8TN C9 C5 SINGLE y 1.391 0.0100 1.391 0.0100 -8TN C3 C8 SINGLE y 1.392 0.0100 1.392 0.0100 -8TN C9 C23 SINGLE n 1.510 0.0100 1.510 0.0100 -8TN C20 C24 SINGLE n 1.528 0.0100 1.528 0.0100 -8TN C9 C4 DOUBLE y 1.391 0.0123 1.391 0.0123 -8TN C24 N30 SINGLE n 1.459 0.0100 1.459 0.0100 -8TN C2 C3 DOUBLE y 1.379 0.0184 1.379 0.0184 -8TN C11 N30 SINGLE n 1.347 0.0155 1.347 0.0155 -8TN C2 C4 SINGLE y 1.383 0.0105 1.383 0.0105 -8TN C11 N27 SINGLE y 1.341 0.0100 1.341 0.0100 -8TN C7 C11 DOUBLE y 1.433 0.0100 1.433 0.0100 -8TN C1 N25 TRIPLE n 1.149 0.0200 1.149 0.0200 -8TN C1 C7 SINGLE n 1.440 0.0102 1.440 0.0102 -8TN C6 N27 DOUBLE y 1.329 0.0101 1.329 0.0101 -8TN C7 C10 SINGLE y 1.433 0.0100 1.433 0.0100 -8TN N26 C6 SINGLE y 1.329 0.0101 1.329 0.0101 -8TN C10 N26 DOUBLE y 1.339 0.0100 1.339 0.0100 -8TN C10 N29 SINGLE n 1.343 0.0100 1.343 0.0100 -8TN C2 H1 SINGLE n 1.082 0.0130 0.945 0.0184 -8TN C3 H2 SINGLE n 1.082 0.0130 0.945 0.0170 -8TN C12 H3 SINGLE n 1.082 0.0130 0.935 0.0111 -8TN C13 H4 SINGLE n 1.082 0.0130 0.942 0.0200 -8TN C19 H6 SINGLE n 1.089 0.0100 0.970 0.0110 -8TN C19 H7 SINGLE n 1.089 0.0100 0.970 0.0110 -8TN C19 H8 SINGLE n 1.089 0.0100 0.970 0.0110 -8TN C20 H9 SINGLE n 1.089 0.0100 0.973 0.0168 -8TN C20 H10 SINGLE n 1.089 0.0100 0.973 0.0168 -8TN C20 H11 SINGLE n 1.089 0.0100 0.973 0.0168 -8TN C21 H12 SINGLE n 1.089 0.0100 0.977 0.0113 -8TN C21 H13 SINGLE n 1.089 0.0100 0.977 0.0113 -8TN C21 H14 SINGLE n 1.089 0.0100 0.977 0.0113 -8TN C22 H15 SINGLE n 1.089 0.0100 0.977 0.0113 -8TN C22 H16 SINGLE n 1.089 0.0100 0.977 0.0113 -8TN C22 H17 SINGLE n 1.089 0.0100 0.977 0.0113 -8TN C24 H18 SINGLE n 1.089 0.0100 0.999 0.0200 -8TN N29 H19 SINGLE n 1.016 0.0100 0.877 0.0200 -8TN N29 H20 SINGLE n 1.016 0.0100 0.877 0.0200 -8TN C4 H21 SINGLE n 1.082 0.0130 0.944 0.0174 -8TN C5 H22 SINGLE n 1.082 0.0130 0.944 0.0200 -8TN C6 H23 SINGLE n 1.082 0.0130 0.946 0.0100 -8TN C23 H24 SINGLE n 1.089 0.0100 0.981 0.0172 -8TN C23 H25 SINGLE n 1.089 0.0100 0.981 0.0172 -8TN N30 H26 SINGLE n 1.016 0.0100 0.900 0.0200 +8TN C16 C19 SINGLE n 1.493 0.0122 1.493 0.0122 +8TN C13 C16 DOUBLE n 1.337 0.0199 1.337 0.0199 +8TN C13 S33 SINGLE n 1.719 0.0194 1.719 0.0194 +8TN C16 N28 SINGLE n 1.395 0.0200 1.395 0.0200 +8TN C17 S33 SINGLE n 1.738 0.0100 1.738 0.0100 +8TN C17 N28 SINGLE y 1.383 0.0150 1.383 0.0150 +8TN C18 N28 SINGLE y 1.381 0.0150 1.381 0.0150 +8TN C12 C17 DOUBLE y 1.373 0.0138 1.373 0.0138 +8TN C18 O32 DOUBLE n 1.233 0.0188 1.233 0.0188 +8TN C14 C18 SINGLE y 1.401 0.0200 1.401 0.0200 +8TN C12 C15 SINGLE y 1.390 0.0145 1.390 0.0145 +8TN C22 N31 SINGLE n 1.459 0.0155 1.459 0.0155 +8TN C14 C15 DOUBLE y 1.403 0.0100 1.403 0.0100 +8TN C8 C14 SINGLE n 1.496 0.0100 1.496 0.0100 +8TN C21 N31 SINGLE n 1.459 0.0155 1.459 0.0155 +8TN C23 N31 SINGLE n 1.462 0.0187 1.462 0.0187 +8TN C15 C24 SINGLE n 1.524 0.0100 1.524 0.0100 +8TN C8 C5 DOUBLE y 1.396 0.0100 1.396 0.0100 +8TN C9 C5 SINGLE y 1.391 0.0103 1.391 0.0103 +8TN C3 C8 SINGLE y 1.393 0.0106 1.393 0.0106 +8TN C9 C23 SINGLE n 1.517 0.0141 1.517 0.0141 +8TN C20 C24 SINGLE n 1.528 0.0100 1.528 0.0100 +8TN C9 C4 DOUBLE y 1.388 0.0100 1.388 0.0100 +8TN C24 N30 SINGLE n 1.463 0.0100 1.463 0.0100 +8TN C2 C3 DOUBLE y 1.384 0.0100 1.384 0.0100 +8TN C11 N30 SINGLE n 1.347 0.0136 1.347 0.0136 +8TN C2 C4 SINGLE y 1.383 0.0130 1.383 0.0130 +8TN C11 N27 SINGLE y 1.349 0.0100 1.349 0.0100 +8TN C7 C11 DOUBLE y 1.418 0.0136 1.418 0.0136 +8TN C1 N25 TRIPLE n 1.143 0.0104 1.143 0.0104 +8TN C1 C7 SINGLE n 1.433 0.0100 1.433 0.0100 +8TN C6 N27 DOUBLE y 1.328 0.0100 1.328 0.0100 +8TN C7 C10 SINGLE y 1.415 0.0120 1.415 0.0120 +8TN N26 C6 SINGLE y 1.328 0.0100 1.328 0.0100 +8TN C10 N26 DOUBLE y 1.349 0.0100 1.349 0.0100 +8TN C10 N29 SINGLE n 1.345 0.0100 1.345 0.0100 +8TN C2 H1 SINGLE n 1.085 0.0150 0.945 0.0197 +8TN C3 H2 SINGLE n 1.085 0.0150 0.945 0.0176 +8TN C12 H3 SINGLE n 1.085 0.0150 0.942 0.0147 +8TN C13 H4 SINGLE n 1.085 0.0150 0.945 0.0184 +8TN C19 H6 SINGLE n 1.092 0.0100 0.964 0.0100 +8TN C19 H7 SINGLE n 1.092 0.0100 0.964 0.0100 +8TN C19 H8 SINGLE n 1.092 0.0100 0.964 0.0100 +8TN C20 H9 SINGLE n 1.092 0.0100 0.973 0.0157 +8TN C20 H10 SINGLE n 1.092 0.0100 0.973 0.0157 +8TN C20 H11 SINGLE n 1.092 0.0100 0.973 0.0157 +8TN C21 H12 SINGLE n 1.092 0.0100 0.974 0.0200 +8TN C21 H13 SINGLE n 1.092 0.0100 0.974 0.0200 +8TN C21 H14 SINGLE n 1.092 0.0100 0.974 0.0200 +8TN C22 H15 SINGLE n 1.092 0.0100 0.974 0.0200 +8TN C22 H16 SINGLE n 1.092 0.0100 0.974 0.0200 +8TN C22 H17 SINGLE n 1.092 0.0100 0.974 0.0200 +8TN C24 H18 SINGLE n 1.092 0.0100 0.997 0.0200 +8TN N29 H19 SINGLE n 1.013 0.0120 0.875 0.0200 +8TN N29 H20 SINGLE n 1.013 0.0120 0.875 0.0200 +8TN C4 H21 SINGLE n 1.085 0.0150 0.944 0.0143 +8TN C5 H22 SINGLE n 1.085 0.0150 0.943 0.0173 +8TN C6 H23 SINGLE n 1.085 0.0150 0.945 0.0100 +8TN C23 H24 SINGLE n 1.092 0.0100 0.991 0.0200 +8TN C23 H25 SINGLE n 1.092 0.0100 0.991 0.0200 +8TN N30 H26 SINGLE n 1.013 0.0120 0.899 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -157,109 +221,110 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8TN N25 C1 C7 177.968 1.50 -8TN C3 C2 C4 120.081 1.50 -8TN C3 C2 H1 119.953 1.50 -8TN C4 C2 H1 119.966 1.50 -8TN C8 C3 C2 121.046 1.50 -8TN C8 C3 H2 119.398 1.50 -8TN C2 C3 H2 119.556 1.50 -8TN C11 C7 C1 120.354 2.02 -8TN C11 C7 C10 119.291 1.50 -8TN C1 C7 C10 120.354 2.02 -8TN C14 C8 C5 121.095 1.52 -8TN C14 C8 C3 121.095 1.52 -8TN C5 C8 C3 117.810 1.50 -8TN C5 C9 C23 120.557 1.50 -8TN C5 C9 C4 118.833 1.50 -8TN C23 C9 C4 120.610 1.50 -8TN C7 C10 N26 120.374 1.50 -8TN C7 C10 N29 121.930 1.50 -8TN N26 C10 N29 117.696 1.55 -8TN N30 C11 N27 118.673 1.87 -8TN N30 C11 C7 120.952 1.50 -8TN N27 C11 C7 120.374 1.50 -8TN C17 C12 C15 119.404 1.50 -8TN C17 C12 H3 120.719 1.50 -8TN C15 C12 H3 119.877 1.50 -8TN C16 C13 S33 108.219 3.00 -8TN C16 C13 H4 128.328 2.51 -8TN S33 C13 H4 123.452 3.00 -8TN C18 C14 C15 120.499 1.82 -8TN C18 C14 C8 119.555 1.63 -8TN C15 C14 C8 119.946 2.06 -8TN C12 C15 C14 119.461 1.50 -8TN C12 C15 C24 119.779 1.73 -8TN C14 C15 C24 120.760 2.26 -8TN C19 C16 C13 128.166 1.50 -8TN C19 C16 N28 124.061 2.52 -8TN C13 C16 N28 107.772 1.50 -8TN C16 C19 H6 109.478 1.50 -8TN C16 C19 H7 109.478 1.50 -8TN C16 C19 H8 109.478 1.50 -8TN H6 C19 H7 109.465 1.50 -8TN H6 C19 H8 109.465 1.50 -8TN H7 C19 H8 109.465 1.50 -8TN C24 C20 H9 109.657 1.50 -8TN C24 C20 H10 109.657 1.50 -8TN C24 C20 H11 109.657 1.50 -8TN H9 C20 H10 109.407 1.50 -8TN H9 C20 H11 109.407 1.50 -8TN H10 C20 H11 109.407 1.50 -8TN N31 C21 H12 109.500 1.50 -8TN N31 C21 H13 109.500 1.50 -8TN N31 C21 H14 109.500 1.50 -8TN H12 C21 H13 109.408 1.50 -8TN H12 C21 H14 109.408 1.50 -8TN H13 C21 H14 109.408 1.50 -8TN N31 C22 H15 109.500 1.50 -8TN N31 C22 H16 109.500 1.50 -8TN N31 C22 H17 109.500 1.50 -8TN H15 C22 H16 109.408 1.50 -8TN H15 C22 H17 109.408 1.50 -8TN H16 C22 H17 109.408 1.50 -8TN C15 C24 C20 112.546 2.01 -8TN C15 C24 N30 112.662 2.19 -8TN C15 C24 H18 107.328 1.50 -8TN C20 C24 N30 108.742 1.50 -8TN C20 C24 H18 108.588 1.50 -8TN N30 C24 H18 108.325 1.50 -8TN C6 N26 C10 116.032 1.50 -8TN C10 N29 H19 119.860 1.50 -8TN C10 N29 H20 119.860 1.50 -8TN H19 N29 H20 120.280 1.85 -8TN C9 C4 C2 120.525 1.50 -8TN C9 C4 H21 119.701 1.50 -8TN C2 C4 H21 119.774 1.50 -8TN C8 C5 C9 121.706 1.50 -8TN C8 C5 H22 119.104 1.50 -8TN C9 C5 H22 119.190 1.50 -8TN N27 C6 N26 127.896 1.50 -8TN N27 C6 H23 116.052 1.50 -8TN N26 C6 H23 116.052 1.50 -8TN S33 C17 N28 108.219 3.00 -8TN S33 C17 C12 131.912 3.00 -8TN N28 C17 C12 119.869 1.50 -8TN N28 C18 O32 119.130 2.08 -8TN N28 C18 C14 119.191 3.00 -8TN O32 C18 C14 121.679 1.85 -8TN N31 C23 C9 113.924 1.71 -8TN N31 C23 H24 109.202 1.50 -8TN N31 C23 H25 109.202 1.50 -8TN C9 C23 H24 108.961 1.50 -8TN C9 C23 H25 108.961 1.50 -8TN H24 C23 H25 107.928 1.50 -8TN C11 N27 C6 116.032 1.50 -8TN C16 N28 C17 107.570 1.50 -8TN C16 N28 C18 130.854 1.58 -8TN C17 N28 C18 121.576 1.50 -8TN C24 N30 C11 124.473 1.50 -8TN C24 N30 H26 117.933 1.50 -8TN C11 N30 H26 117.593 1.50 -8TN C22 N31 C21 109.961 1.50 -8TN C22 N31 C23 110.748 1.50 -8TN C21 N31 C23 110.748 1.50 -8TN C13 S33 C17 108.219 3.00 +8TN N25 C1 C7 180.000 3.00 +8TN C3 C2 C4 120.035 1.50 +8TN C3 C2 H1 119.976 1.50 +8TN C4 C2 H1 119.989 1.50 +8TN C8 C3 C2 120.869 1.50 +8TN C8 C3 H2 119.492 1.50 +8TN C2 C3 H2 119.639 1.50 +8TN C11 C7 C1 121.013 3.00 +8TN C11 C7 C10 117.974 2.02 +8TN C1 C7 C10 121.013 3.00 +8TN C14 C8 C5 121.158 2.79 +8TN C14 C8 C3 121.158 2.79 +8TN C5 C8 C3 117.683 1.50 +8TN C5 C9 C23 120.427 2.06 +8TN C5 C9 C4 119.068 1.50 +8TN C23 C9 C4 120.504 1.50 +8TN C7 C10 N26 120.854 1.50 +8TN C7 C10 N29 121.631 1.50 +8TN N26 C10 N29 117.515 2.17 +8TN N30 C11 N27 117.589 3.00 +8TN N30 C11 C7 121.557 1.50 +8TN N27 C11 C7 120.854 1.50 +8TN C17 C12 C15 119.036 1.50 +8TN C17 C12 H3 120.831 1.50 +8TN C15 C12 H3 120.133 1.50 +8TN C16 C13 S33 110.873 1.50 +8TN C16 C13 H4 125.187 3.00 +8TN S33 C13 H4 123.940 1.50 +8TN C18 C14 C15 119.938 3.00 +8TN C18 C14 C8 117.795 2.53 +8TN C15 C14 C8 122.267 3.00 +8TN C12 C15 C14 120.195 1.50 +8TN C12 C15 C24 120.439 3.00 +8TN C14 C15 C24 119.366 3.00 +8TN C19 C16 C13 126.394 3.00 +8TN C19 C16 N28 124.857 3.00 +8TN C13 C16 N28 108.749 3.00 +8TN C16 C19 H6 109.462 1.50 +8TN C16 C19 H7 109.462 1.50 +8TN C16 C19 H8 109.462 1.50 +8TN H6 C19 H7 109.481 1.50 +8TN H6 C19 H8 109.481 1.50 +8TN H7 C19 H8 109.481 1.50 +8TN C24 C20 H9 109.677 1.50 +8TN C24 C20 H10 109.677 1.50 +8TN C24 C20 H11 109.677 1.50 +8TN H9 C20 H10 109.412 1.50 +8TN H9 C20 H11 109.412 1.50 +8TN H10 C20 H11 109.412 1.50 +8TN N31 C21 H12 109.500 1.50 +8TN N31 C21 H13 109.500 1.50 +8TN N31 C21 H14 109.500 1.50 +8TN H12 C21 H13 109.430 1.62 +8TN H12 C21 H14 109.430 1.62 +8TN H13 C21 H14 109.430 1.62 +8TN N31 C22 H15 109.500 1.50 +8TN N31 C22 H16 109.500 1.50 +8TN N31 C22 H17 109.500 1.50 +8TN H15 C22 H16 109.430 1.62 +8TN H15 C22 H17 109.430 1.62 +8TN H16 C22 H17 109.430 1.62 +8TN C15 C24 C20 112.690 3.00 +8TN C15 C24 N30 112.204 3.00 +8TN C15 C24 H18 107.391 1.50 +8TN C20 C24 N30 109.058 1.63 +8TN C20 C24 H18 108.653 1.70 +8TN N30 C24 H18 107.637 1.78 +8TN C6 N26 C10 116.733 1.50 +8TN C10 N29 H19 119.897 3.00 +8TN C10 N29 H20 119.897 3.00 +8TN H19 N29 H20 120.206 3.00 +8TN C9 C4 C2 120.430 1.50 +8TN C9 C4 H21 119.748 1.50 +8TN C2 C4 H21 119.822 1.50 +8TN C8 C5 C9 121.914 1.50 +8TN C8 C5 H22 119.021 1.50 +8TN C9 C5 H22 119.065 1.50 +8TN N27 C6 N26 128.636 1.50 +8TN N27 C6 H23 115.682 2.55 +8TN N26 C6 H23 115.682 2.55 +8TN S33 C17 N28 111.065 1.50 +8TN S33 C17 C12 128.386 1.93 +8TN N28 C17 C12 120.549 3.00 +8TN N28 C18 O32 117.942 1.50 +8TN N28 C18 C14 119.287 3.00 +8TN O32 C18 C14 122.770 3.00 +8TN N31 C23 C9 113.360 1.50 +8TN N31 C23 H24 109.072 1.50 +8TN N31 C23 H25 109.072 1.50 +8TN C9 C23 H24 108.995 1.50 +8TN C9 C23 H25 108.995 1.50 +8TN H24 C23 H25 107.886 1.50 +8TN C11 N27 C6 114.950 1.50 +8TN C16 N28 C17 109.165 3.00 +8TN C16 N28 C18 129.840 1.50 +8TN C17 N28 C18 120.995 1.70 +8TN C24 N30 C11 124.382 1.69 +8TN C24 N30 H26 118.244 2.67 +8TN C11 N30 H26 117.374 3.00 +8TN C22 N31 C21 110.024 1.50 +8TN C22 N31 C23 110.793 1.50 +8TN C21 N31 C23 110.793 1.50 +8TN C13 S33 C17 100.147 1.70 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -270,40 +335,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8TN other_tor_1 N25 C1 C7 C11 90.000 10.0 1 -8TN const_30 C18 C14 C15 C24 180.000 10.0 2 -8TN const_26 C15 C14 C18 O32 180.000 10.0 2 -8TN sp2_sp3_7 C12 C15 C24 C20 150.000 10.0 6 -8TN sp2_sp3_1 C13 C16 C19 H6 150.000 10.0 6 -8TN const_39 C19 C16 N28 C17 180.000 10.0 2 -8TN sp3_sp3_20 H9 C20 C24 N30 -60.000 10.0 3 -8TN sp3_sp3_7 H12 C21 N31 C22 180.000 10.0 3 -8TN sp3_sp3_2 H15 C22 N31 C21 -60.000 10.0 3 -8TN sp2_sp3_20 C11 N30 C24 C20 120.000 10.0 6 -8TN const_sp2_sp2_9 N27 C6 N26 C10 0.000 5.0 2 -8TN const_43 C4 C2 C3 C8 0.000 10.0 2 -8TN const_69 C3 C2 C4 C9 0.000 10.0 2 -8TN const_sp2_sp2_7 N26 C6 N27 C11 0.000 5.0 2 -8TN const_17 S33 C17 N28 C16 0.000 10.0 2 -8TN const_41 N28 C17 S33 C13 0.000 10.0 2 -8TN const_24 O32 C18 N28 C16 0.000 10.0 2 -8TN sp3_sp3_14 C9 C23 N31 C22 -60.000 10.0 3 -8TN const_48 C2 C3 C8 C14 180.000 10.0 2 -8TN const_76 N29 C10 C7 C1 0.000 10.0 2 -8TN const_sp2_sp2_4 N30 C11 C7 C1 0.000 5.0 2 -8TN sp2_sp2_1 C18 C14 C8 C5 180.000 5.0 2 -8TN const_52 C9 C5 C8 C14 180.000 10.0 2 -8TN const_60 C2 C4 C9 C23 180.000 10.0 2 -8TN const_56 C8 C5 C9 C23 180.000 10.0 2 -8TN sp2_sp3_14 C5 C9 C23 N31 -90.000 10.0 6 -8TN const_12 N29 C10 N26 C6 180.000 10.0 2 -8TN sp2_sp2_9 C7 C10 N29 H19 180.000 5.0 2 -8TN const_sp2_sp2_6 N30 C11 N27 C6 180.000 5.0 2 -8TN sp2_sp2_7 N27 C11 N30 C24 0.000 5.0 2 -8TN const_66 C17 C12 C15 C24 180.000 10.0 2 -8TN const_14 C15 C12 C17 S33 180.000 10.0 2 -8TN const_34 S33 C13 C16 C19 180.000 10.0 2 -8TN const_63 C16 C13 S33 C17 0.000 10.0 2 +8TN const_0 C18 C14 C15 C24 180.000 0.0 1 +8TN const_1 C15 C14 C18 O32 180.000 0.0 1 +8TN sp2_sp3_1 C12 C15 C24 C20 150.000 20.0 6 +8TN sp2_sp3_2 C13 C16 C19 H6 150.000 20.0 6 +8TN sp2_sp2_1 C19 C16 N28 C17 180.000 5.0 1 +8TN sp3_sp3_1 H9 C20 C24 N30 -60.000 10.0 3 +8TN sp3_sp3_2 H12 C21 N31 C22 180.000 10.0 3 +8TN sp3_sp3_3 H15 C22 N31 C21 -60.000 10.0 3 +8TN sp2_sp3_3 C11 N30 C24 C20 120.000 20.0 6 +8TN const_2 N27 C6 N26 C10 0.000 0.0 1 +8TN const_3 C4 C2 C3 C8 0.000 0.0 1 +8TN const_4 C3 C2 C4 C9 0.000 0.0 1 +8TN const_5 N26 C6 N27 C11 0.000 0.0 1 +8TN const_6 S33 C17 N28 C16 0.000 0.0 1 +8TN sp2_sp2_2 N28 C17 S33 C13 0.000 5.0 1 +8TN const_7 O32 C18 N28 C16 0.000 0.0 1 +8TN sp3_sp3_4 C9 C23 N31 C22 -60.000 10.0 3 +8TN const_8 C2 C3 C8 C14 180.000 0.0 1 +8TN const_9 N29 C10 C7 C1 0.000 0.0 1 +8TN const_10 N30 C11 C7 C1 0.000 0.0 1 +8TN sp2_sp2_3 C18 C14 C8 C5 180.000 5.0 2 +8TN const_11 C9 C5 C8 C14 180.000 0.0 1 +8TN const_12 C2 C4 C9 C23 180.000 0.0 1 +8TN const_13 C8 C5 C9 C23 180.000 0.0 1 +8TN sp2_sp3_4 C5 C9 C23 N31 -90.000 20.0 6 +8TN const_14 N29 C10 N26 C6 180.000 0.0 1 +8TN sp2_sp2_4 C7 C10 N29 H19 180.000 5.0 2 +8TN const_15 N30 C11 N27 C6 180.000 0.0 1 +8TN sp2_sp2_5 N27 C11 N30 C24 0.000 5.0 2 +8TN const_16 C17 C12 C15 C24 180.000 0.0 1 +8TN const_17 C15 C12 C17 S33 180.000 0.0 1 +8TN sp2_sp2_6 S33 C13 C16 C19 180.000 5.0 1 +8TN sp2_sp2_7 C16 C13 S33 C17 0.000 5.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -312,76 +377,113 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8TN chir_1 C24 N30 C15 C20 positive -8TN chir_2 N31 C23 C22 C21 both +8TN chir_1 C24 N30 C15 C20 positive +8TN chir_2 N31 C23 C22 C21 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8TN plan-1 C12 0.020 -8TN plan-1 C13 0.020 -8TN plan-1 C14 0.020 -8TN plan-1 C15 0.020 -8TN plan-1 C16 0.020 -8TN plan-1 C17 0.020 -8TN plan-1 C18 0.020 -8TN plan-1 C19 0.020 -8TN plan-1 C24 0.020 -8TN plan-1 C8 0.020 -8TN plan-1 H3 0.020 -8TN plan-1 H4 0.020 -8TN plan-1 N28 0.020 -8TN plan-1 O32 0.020 -8TN plan-1 S33 0.020 -8TN plan-2 C1 0.020 -8TN plan-2 C10 0.020 -8TN plan-2 C11 0.020 -8TN plan-2 C6 0.020 -8TN plan-2 C7 0.020 -8TN plan-2 H23 0.020 -8TN plan-2 N26 0.020 -8TN plan-2 N27 0.020 -8TN plan-2 N29 0.020 -8TN plan-2 N30 0.020 -8TN plan-3 C14 0.020 -8TN plan-3 C2 0.020 -8TN plan-3 C23 0.020 -8TN plan-3 C3 0.020 -8TN plan-3 C4 0.020 -8TN plan-3 C5 0.020 -8TN plan-3 C8 0.020 -8TN plan-3 C9 0.020 -8TN plan-3 H1 0.020 -8TN plan-3 H2 0.020 -8TN plan-3 H21 0.020 -8TN plan-3 H22 0.020 -8TN plan-4 C10 0.020 -8TN plan-4 H19 0.020 -8TN plan-4 H20 0.020 -8TN plan-4 N29 0.020 -8TN plan-5 C11 0.020 -8TN plan-5 C24 0.020 -8TN plan-5 H26 0.020 -8TN plan-5 N30 0.020 +8TN plan-1 C12 0.020 +8TN plan-1 C14 0.020 +8TN plan-1 C15 0.020 +8TN plan-1 C16 0.020 +8TN plan-1 C17 0.020 +8TN plan-1 C18 0.020 +8TN plan-1 C24 0.020 +8TN plan-1 C8 0.020 +8TN plan-1 H3 0.020 +8TN plan-1 N28 0.020 +8TN plan-1 O32 0.020 +8TN plan-1 S33 0.020 +8TN plan-2 C1 0.020 +8TN plan-2 C10 0.020 +8TN plan-2 C11 0.020 +8TN plan-2 C6 0.020 +8TN plan-2 C7 0.020 +8TN plan-2 H23 0.020 +8TN plan-2 N26 0.020 +8TN plan-2 N27 0.020 +8TN plan-2 N29 0.020 +8TN plan-2 N30 0.020 +8TN plan-3 C14 0.020 +8TN plan-3 C2 0.020 +8TN plan-3 C23 0.020 +8TN plan-3 C3 0.020 +8TN plan-3 C4 0.020 +8TN plan-3 C5 0.020 +8TN plan-3 C8 0.020 +8TN plan-3 C9 0.020 +8TN plan-3 H1 0.020 +8TN plan-3 H2 0.020 +8TN plan-3 H21 0.020 +8TN plan-3 H22 0.020 +8TN plan-4 C13 0.020 +8TN plan-4 C16 0.020 +8TN plan-4 H4 0.020 +8TN plan-4 S33 0.020 +8TN plan-5 C13 0.020 +8TN plan-5 C16 0.020 +8TN plan-5 C19 0.020 +8TN plan-5 N28 0.020 +8TN plan-6 C10 0.020 +8TN plan-6 H19 0.020 +8TN plan-6 H20 0.020 +8TN plan-6 N29 0.020 +8TN plan-7 C11 0.020 +8TN plan-7 C24 0.020 +8TN plan-7 H26 0.020 +8TN plan-7 N30 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8TN ring-1 C12 YES +8TN ring-1 C14 YES +8TN ring-1 C15 YES +8TN ring-1 C17 YES +8TN ring-1 C18 YES +8TN ring-1 N28 YES +8TN ring-2 C13 NO +8TN ring-2 C16 NO +8TN ring-2 C17 NO +8TN ring-2 N28 NO +8TN ring-2 S33 NO +8TN ring-3 C7 YES +8TN ring-3 C10 YES +8TN ring-3 C11 YES +8TN ring-3 N26 YES +8TN ring-3 C6 YES +8TN ring-3 N27 YES +8TN ring-4 C2 YES +8TN ring-4 C3 YES +8TN ring-4 C8 YES +8TN ring-4 C9 YES +8TN ring-4 C4 YES +8TN ring-4 C5 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8TN InChI InChI 1.03 InChI=1S/C24H25N7OS/c1-14-12-33-20-9-18(15(2)29-23-19(10-25)22(26)27-13-28-23)21(24(32)31(14)20)17-7-5-6-16(8-17)11-30(3)4/h5-9,12-13,15H,11H2,1-4H3,(H3,26,27,28,29)/t15-/m0/s1 -8TN InChIKey InChI 1.03 OQIHNLNLZCEEGI-HNNXBMFYSA-N -8TN SMILES_CANONICAL CACTVS 3.385 C[C@H](Nc1ncnc(N)c1C#N)C2=C(C(=O)N3C(=CSC3=C2)C)c4cccc(CN(C)C)c4 -8TN SMILES CACTVS 3.385 C[CH](Nc1ncnc(N)c1C#N)C2=C(C(=O)N3C(=CSC3=C2)C)c4cccc(CN(C)C)c4 -8TN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC1=CSC2=CC(=C(C(=O)N12)c3cccc(c3)CN(C)C)[C@H](C)Nc4c(c(ncn4)N)C#N -8TN SMILES "OpenEye OEToolkits" 2.0.6 CC1=CSC2=CC(=C(C(=O)N12)c3cccc(c3)CN(C)C)C(C)Nc4c(c(ncn4)N)C#N +8TN InChI InChI 1.03 "InChI=1S/C24H25N7OS/c1-14-12-33-20-9-18(15(2)29-23-19(10-25)22(26)27-13-28-23)21(24(32)31(14)20)17-7-5-6-16(8-17)11-30(3)4/h5-9,12-13,15H,11H2,1-4H3,(H3,26,27,28,29)/t15-/m0/s1" +8TN InChIKey InChI 1.03 OQIHNLNLZCEEGI-HNNXBMFYSA-N +8TN SMILES_CANONICAL CACTVS 3.385 "C[C@H](Nc1ncnc(N)c1C#N)C2=C(C(=O)N3C(=CSC3=C2)C)c4cccc(CN(C)C)c4" +8TN SMILES CACTVS 3.385 "C[CH](Nc1ncnc(N)c1C#N)C2=C(C(=O)N3C(=CSC3=C2)C)c4cccc(CN(C)C)c4" +8TN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=CSC2=CC(=C(C(=O)N12)c3cccc(c3)CN(C)C)[C@H](C)Nc4c(c(ncn4)N)C#N" +8TN SMILES "OpenEye OEToolkits" 2.0.6 "CC1=CSC2=CC(=C(C(=O)N12)c3cccc(c3)CN(C)C)C(C)Nc4c(c(ncn4)N)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8TN acedrg 243 "dictionary generator" -8TN acedrg_database 11 "data source" -8TN rdkit 2017.03.2 "Chemoinformatics tool" -8TN refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8TN acedrg 326 "dictionary generator" +8TN acedrg_database 12 "data source" +8TN rdkit 2023.03.3 "Chemoinformatics tool" +8TN servalcat 0.4.120 'optimization tool' diff --git a/8/8TS.cif b/8/8TS.cif index 5ed8f9b71..dd6a050f9 100644 --- a/8/8TS.cif +++ b/8/8TS.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,92 +7,130 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8TS 8TS 6-(4-acetylpiperazin-1-yl)pyridine-3-carbonitrile NON-POLYMER 31 17 . -# +8TS 8TS "6-(4-acetylpiperazin-1-yl)pyridine-3-carbonitrile" NON-POLYMER 31 17 . + data_comp_8TS -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8TS N1 N NT 0 -8.344 11.844 0.862 -8TS N3 N NSP 0 -8.388 20.774 -1.771 -8TS C4 C CH2 0 -9.941 13.511 0.010 -8TS C5 C CH2 0 -7.783 13.240 -1.081 -8TS C6 C CH2 0 -7.255 12.529 0.148 -8TS C7 C CR6 0 -8.824 15.506 -0.977 -8TS C8 C CR16 0 -9.858 16.137 -1.689 -8TS C10 C CR6 0 -8.659 18.218 -1.443 -8TS C1 C CH3 0 -7.337 9.598 0.594 -8TS C2 C C 0 -8.405 10.512 1.126 -8TS C3 C CH2 0 -9.411 12.786 1.231 -8TS N2 N NR6 0 -8.850 14.165 -0.707 -8TS C9 C CR16 0 -9.766 17.499 -1.919 -8TS C11 C CSP 0 -8.502 19.635 -1.645 -8TS C12 C CR16 0 -7.681 17.504 -0.742 -8TS N4 N NRD6 0 -7.758 16.190 -0.510 -8TS O1 O O 0 -9.309 10.037 1.807 -8TS H1 H H 0 -10.603 14.180 0.287 -8TS H2 H H 0 -10.383 12.870 -0.587 -8TS H3 H H 0 -8.133 12.581 -1.718 -8TS H4 H H 0 -7.054 13.731 -1.517 -8TS H5 H H 0 -6.844 13.185 0.746 -8TS H6 H H 0 -6.564 11.897 -0.120 -8TS H7 H H 0 -10.602 15.648 -2.008 -8TS H8 H H 0 -7.286 9.681 -0.369 -8TS H9 H H 0 -7.549 8.681 0.824 -8TS H10 H H 0 -6.483 9.833 0.983 -8TS H11 H H 0 -9.057 13.441 1.865 -8TS H12 H H 0 -10.148 12.314 1.667 -8TS H13 H H 0 -10.448 17.945 -2.397 -8TS H14 H H 0 -6.935 17.973 -0.417 +8TS N1 N1 N NH0 0 -8.269 11.832 0.940 +8TS N3 N2 N NSP 0 -8.437 20.803 -1.964 +8TS C4 C1 C CH2 0 -9.889 13.373 -0.113 +8TS C5 C2 C CH2 0 -7.604 13.358 -0.876 +8TS C6 C3 C CH2 0 -7.171 12.672 0.409 +8TS C7 C4 C CR6 0 -8.812 15.571 -0.890 +8TS C8 C5 C CR16 0 -10.007 16.367 -0.897 +8TS C10 C6 C CR6 0 -8.681 18.286 -1.445 +8TS C1 C7 C CH3 0 -7.202 9.546 0.797 +8TS C2 C8 C C 0 -8.312 10.493 1.208 +8TS C3 C9 C CH2 0 -9.475 12.660 1.164 +8TS N2 N3 N NH0 0 -8.791 14.194 -0.645 +8TS C9 C10 C CR16 0 -9.915 17.718 -1.167 +8TS C11 C11 C CSP 0 -8.545 19.688 -1.734 +8TS C12 C12 C CR16 0 -7.560 17.457 -1.437 +8TS N4 N4 N N20 0 -7.627 16.150 -1.179 +8TS O1 O1 O O 0 -9.249 10.009 1.832 +8TS H1 H1 H H 0 -10.160 12.708 -0.786 +8TS H2 H2 H H 0 -10.670 13.932 0.081 +8TS H3 H3 H H 0 -6.860 13.901 -1.216 +8TS H4 H4 H H 0 -7.808 12.676 -1.556 +8TS H5 H5 H H 0 -6.929 13.349 1.069 +8TS H6 H6 H H 0 -6.382 12.141 0.235 +8TS H7 H7 H H 0 -10.849 15.995 -0.710 +8TS H8 H8 H H 0 -6.609 9.962 0.160 +8TS H9 H9 H H 0 -7.591 8.756 0.392 +8TS H10 H10 H H 0 -6.697 9.284 1.581 +8TS H11 H11 H H 0 -10.216 12.110 1.467 +8TS H12 H12 H H 0 -9.294 13.321 1.858 +8TS H13 H13 H H 0 -10.696 18.249 -1.163 +8TS H14 H14 H H 0 -6.721 17.834 -1.624 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8TS N1 N[6](C[6]C[6]HH)2(CCO){1|N<3>,4|H<1>} +8TS N3 N(CC[6a]) +8TS C4 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>} +8TS C5 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>} +8TS C6 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +8TS C7 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(N[6]C[6]2){1|C<3>,2|C<4>,6|H<1>} +8TS C8 C[6a](C[6a]N[6a]N[6])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,2|C<4>} +8TS C10 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN){1|C<3>,1|H<1>} +8TS C1 C(CN[6]O)(H)3 +8TS C2 C(N[6]C[6]2)(CH3)(O) +8TS C3 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +8TS N2 N[6](C[6a]C[6a]N[6a])(C[6]C[6]HH)2{1|N<3>,2|C<3>,5|H<1>} +8TS C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>} +8TS C11 C(C[6a]C[6a]2)(N) +8TS C12 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +8TS N4 N[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +8TS O1 O(CN[6]C) +8TS H1 H(C[6]C[6]N[6]H) +8TS H2 H(C[6]C[6]N[6]H) +8TS H3 H(C[6]C[6]N[6]H) +8TS H4 H(C[6]C[6]N[6]H) +8TS H5 H(C[6]C[6]N[6]H) +8TS H6 H(C[6]C[6]N[6]H) +8TS H7 H(C[6a]C[6a]2) +8TS H8 H(CCHH) +8TS H9 H(CCHH) +8TS H10 H(CCHH) +8TS H11 H(C[6]C[6]N[6]H) +8TS H12 H(C[6]C[6]N[6]H) +8TS H13 H(C[6a]C[6a]2) +8TS H14 H(C[6a]C[6a]N[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8TS N3 C11 TRIPLE n 1.149 0.0200 1.149 0.0200 -8TS C10 C11 SINGLE n 1.440 0.0102 1.440 0.0102 -8TS C10 C12 DOUBLE y 1.395 0.0100 1.395 0.0100 -8TS C12 N4 SINGLE y 1.333 0.0100 1.333 0.0100 -8TS C10 C9 SINGLE y 1.399 0.0124 1.399 0.0124 -8TS C7 N4 DOUBLE y 1.345 0.0100 1.345 0.0100 -8TS C8 C9 DOUBLE y 1.382 0.0100 1.382 0.0100 -8TS C7 C8 SINGLE y 1.402 0.0100 1.402 0.0100 -8TS C7 N2 SINGLE n 1.366 0.0103 1.366 0.0103 -8TS C5 N2 SINGLE n 1.458 0.0100 1.458 0.0100 -8TS C5 C6 SINGLE n 1.514 0.0100 1.514 0.0100 -8TS C4 N2 SINGLE n 1.458 0.0100 1.458 0.0100 -8TS C4 C3 SINGLE n 1.514 0.0100 1.514 0.0100 -8TS N1 C6 SINGLE n 1.463 0.0100 1.463 0.0100 -8TS N1 C3 SINGLE n 1.463 0.0100 1.463 0.0100 -8TS N1 C2 SINGLE n 1.349 0.0100 1.349 0.0100 -8TS C1 C2 SINGLE n 1.499 0.0131 1.499 0.0131 -8TS C2 O1 DOUBLE n 1.226 0.0100 1.226 0.0100 -8TS C4 H1 SINGLE n 1.089 0.0100 0.981 0.0152 -8TS C4 H2 SINGLE n 1.089 0.0100 0.981 0.0152 -8TS C5 H3 SINGLE n 1.089 0.0100 0.981 0.0152 -8TS C5 H4 SINGLE n 1.089 0.0100 0.981 0.0152 -8TS C6 H5 SINGLE n 1.089 0.0100 0.978 0.0161 -8TS C6 H6 SINGLE n 1.089 0.0100 0.978 0.0161 -8TS C8 H7 SINGLE n 1.082 0.0130 0.945 0.0127 -8TS C1 H8 SINGLE n 1.089 0.0100 0.968 0.0151 -8TS C1 H9 SINGLE n 1.089 0.0100 0.968 0.0151 -8TS C1 H10 SINGLE n 1.089 0.0100 0.968 0.0151 -8TS C3 H11 SINGLE n 1.089 0.0100 0.978 0.0161 -8TS C3 H12 SINGLE n 1.089 0.0100 0.978 0.0161 -8TS C9 H13 SINGLE n 1.082 0.0130 0.945 0.0100 -8TS C12 H14 SINGLE n 1.082 0.0130 0.939 0.0164 +8TS N3 C11 TRIPLE n 1.143 0.0104 1.143 0.0104 +8TS C10 C11 SINGLE n 1.438 0.0100 1.438 0.0100 +8TS C10 C12 DOUBLE y 1.398 0.0100 1.398 0.0100 +8TS C12 N4 SINGLE y 1.334 0.0106 1.334 0.0106 +8TS C10 C9 SINGLE y 1.390 0.0100 1.390 0.0100 +8TS C7 N4 DOUBLE y 1.344 0.0100 1.344 0.0100 +8TS C8 C9 DOUBLE y 1.381 0.0100 1.381 0.0100 +8TS C7 C8 SINGLE y 1.397 0.0200 1.397 0.0200 +8TS C7 N2 SINGLE n 1.379 0.0100 1.379 0.0100 +8TS C5 N2 SINGLE n 1.455 0.0100 1.455 0.0100 +8TS C5 C6 SINGLE n 1.516 0.0100 1.516 0.0100 +8TS C4 N2 SINGLE n 1.455 0.0100 1.455 0.0100 +8TS C4 C3 SINGLE n 1.516 0.0100 1.516 0.0100 +8TS N1 C6 SINGLE n 1.465 0.0103 1.465 0.0103 +8TS N1 C3 SINGLE n 1.465 0.0103 1.465 0.0103 +8TS N1 C2 SINGLE n 1.345 0.0100 1.345 0.0100 +8TS C1 C2 SINGLE n 1.508 0.0100 1.508 0.0100 +8TS C2 O1 DOUBLE n 1.223 0.0100 1.223 0.0100 +8TS C4 H1 SINGLE n 1.092 0.0100 0.983 0.0137 +8TS C4 H2 SINGLE n 1.092 0.0100 0.983 0.0137 +8TS C5 H3 SINGLE n 1.092 0.0100 0.983 0.0137 +8TS C5 H4 SINGLE n 1.092 0.0100 0.983 0.0137 +8TS C6 H5 SINGLE n 1.092 0.0100 0.973 0.0175 +8TS C6 H6 SINGLE n 1.092 0.0100 0.973 0.0175 +8TS C8 H7 SINGLE n 1.085 0.0150 0.944 0.0200 +8TS C1 H8 SINGLE n 1.092 0.0100 0.969 0.0158 +8TS C1 H9 SINGLE n 1.092 0.0100 0.969 0.0158 +8TS C1 H10 SINGLE n 1.092 0.0100 0.969 0.0158 +8TS C3 H11 SINGLE n 1.092 0.0100 0.973 0.0175 +8TS C3 H12 SINGLE n 1.092 0.0100 0.973 0.0175 +8TS C9 H13 SINGLE n 1.085 0.0150 0.945 0.0100 +8TS C12 H14 SINGLE n 1.085 0.0150 0.939 0.0135 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -101,62 +138,63 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8TS C6 N1 C3 113.017 1.50 -8TS C6 N1 C2 122.441 2.22 -8TS C3 N1 C2 122.441 2.22 -8TS N2 C4 C3 110.457 1.50 -8TS N2 C4 H1 109.309 1.50 -8TS N2 C4 H2 109.309 1.50 -8TS C3 C4 H1 109.514 1.50 -8TS C3 C4 H2 109.514 1.50 -8TS H1 C4 H2 108.196 1.50 -8TS N2 C5 C6 110.457 1.50 -8TS N2 C5 H3 109.309 1.50 -8TS N2 C5 H4 109.309 1.50 -8TS C6 C5 H3 109.514 1.50 -8TS C6 C5 H4 109.514 1.50 -8TS H3 C5 H4 108.196 1.50 -8TS C5 C6 N1 110.772 1.50 -8TS C5 C6 H5 109.482 1.50 -8TS C5 C6 H6 109.482 1.50 -8TS N1 C6 H5 109.490 1.50 -8TS N1 C6 H6 109.490 1.50 -8TS H5 C6 H6 108.187 1.50 -8TS N4 C7 C8 122.104 1.71 -8TS N4 C7 N2 116.216 1.50 -8TS C8 C7 N2 121.681 1.50 -8TS C9 C8 C7 118.688 1.50 -8TS C9 C8 H7 120.240 1.50 -8TS C7 C8 H7 121.072 1.50 -8TS C11 C10 C12 119.433 3.00 -8TS C11 C10 C9 122.831 1.50 -8TS C12 C10 C9 117.736 1.50 -8TS C2 C1 H8 109.694 1.50 -8TS C2 C1 H9 109.694 1.50 -8TS C2 C1 H10 109.694 1.50 -8TS H8 C1 H9 109.352 1.50 -8TS H8 C1 H10 109.352 1.50 -8TS H9 C1 H10 109.352 1.50 -8TS N1 C2 C1 118.023 1.50 -8TS N1 C2 O1 121.234 1.50 -8TS C1 C2 O1 120.743 1.50 -8TS C4 C3 N1 110.772 1.50 -8TS C4 C3 H11 109.482 1.50 -8TS C4 C3 H12 109.482 1.50 -8TS N1 C3 H11 109.490 1.50 -8TS N1 C3 H12 109.490 1.50 -8TS H11 C3 H12 108.187 1.50 -8TS C7 N2 C5 123.295 1.63 -8TS C7 N2 C4 123.295 1.63 -8TS C5 N2 C4 113.410 1.54 -8TS C10 C9 C8 120.220 1.50 -8TS C10 C9 H13 119.868 1.50 -8TS C8 C9 H13 119.911 1.50 -8TS N3 C11 C10 177.968 1.50 -8TS C10 C12 N4 123.115 1.50 -8TS C10 C12 H14 118.377 1.50 -8TS N4 C12 H14 118.508 1.50 -8TS C12 N4 C7 118.137 1.50 +8TS C6 N1 C3 113.096 1.50 +8TS C6 N1 C2 123.452 3.00 +8TS C3 N1 C2 123.452 3.00 +8TS N2 C4 C3 110.204 1.50 +8TS N2 C4 H1 109.437 1.50 +8TS N2 C4 H2 109.437 1.50 +8TS C3 C4 H1 109.538 1.50 +8TS C3 C4 H2 109.538 1.50 +8TS H1 C4 H2 108.159 1.50 +8TS N2 C5 C6 110.204 1.50 +8TS N2 C5 H3 109.437 1.50 +8TS N2 C5 H4 109.437 1.50 +8TS C6 C5 H3 109.538 1.50 +8TS C6 C5 H4 109.538 1.50 +8TS H3 C5 H4 108.159 1.50 +8TS C5 C6 N1 110.482 1.50 +8TS C5 C6 H5 109.480 1.50 +8TS C5 C6 H6 109.480 1.50 +8TS N1 C6 H5 109.469 1.50 +8TS N1 C6 H6 109.469 1.50 +8TS H5 C6 H6 108.210 1.50 +8TS N4 C7 C8 122.482 3.00 +8TS N4 C7 N2 116.183 1.50 +8TS C8 C7 N2 121.335 1.58 +8TS C9 C8 C7 118.296 1.50 +8TS C9 C8 H7 120.339 1.50 +8TS C7 C8 H7 121.365 1.50 +8TS C11 C10 C12 119.982 1.50 +8TS C11 C10 C9 121.305 1.50 +8TS C12 C10 C9 118.713 1.50 +8TS C2 C1 H8 109.641 1.50 +8TS C2 C1 H9 109.641 1.50 +8TS C2 C1 H10 109.641 1.50 +8TS H8 C1 H9 109.357 1.50 +8TS H8 C1 H10 109.357 1.50 +8TS H9 C1 H10 109.357 1.50 +8TS N1 C2 C1 118.105 1.50 +8TS N1 C2 O1 121.061 1.50 +8TS C1 C2 O1 120.834 1.50 +8TS C4 C3 N1 110.482 1.50 +8TS C4 C3 H11 109.480 1.50 +8TS C4 C3 H12 109.480 1.50 +8TS N1 C3 H11 109.469 1.50 +8TS N1 C3 H12 109.469 1.50 +8TS H11 C3 H12 108.210 1.50 +8TS C7 N2 C5 122.709 3.00 +8TS C7 N2 C4 122.709 3.00 +8TS C5 N2 C4 114.583 2.91 +8TS C10 C9 C8 119.994 1.50 +8TS C10 C9 H13 120.403 1.50 +8TS C8 C9 H13 119.603 1.50 +8TS N3 C11 C10 180.000 3.00 +8TS C10 C12 N4 122.600 1.50 +8TS C10 C12 H14 118.744 1.50 +8TS N4 C12 H14 118.656 1.50 +8TS C12 N4 C7 117.916 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -167,65 +205,89 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8TS sp2_sp3_22 C2 N1 C3 C4 180.000 10.0 6 -8TS sp2_sp3_4 C2 N1 C6 C5 180.000 10.0 6 -8TS sp2_sp2_5 C1 C2 N1 C6 180.000 5.0 2 -8TS const_sp2_sp2_3 C10 C12 N4 C7 0.000 5.0 2 -8TS sp3_sp3_10 N1 C3 C4 N2 60.000 10.0 3 -8TS sp2_sp3_16 C7 N2 C4 C3 180.000 10.0 6 -8TS sp2_sp3_10 C7 N2 C5 C6 180.000 10.0 6 -8TS sp3_sp3_1 N2 C5 C6 N1 -60.000 10.0 3 -8TS sp2_sp2_3 N4 C7 N2 C5 0.000 5.0 2 -8TS const_sp2_sp2_1 C8 C7 N4 C12 0.000 5.0 2 -8TS const_17 N4 C7 C8 C9 0.000 10.0 2 -8TS const_13 C7 C8 C9 C10 0.000 10.0 2 -8TS const_11 C11 C10 C9 C8 180.000 10.0 2 -8TS other_tor_1 N3 C11 C10 C12 90.000 10.0 1 -8TS const_sp2_sp2_7 C11 C10 C12 N4 180.000 5.0 2 -8TS sp2_sp3_28 O1 C2 C1 H8 180.000 10.0 6 +8TS sp2_sp3_1 C2 N1 C3 C4 180.000 20.0 6 +8TS sp2_sp3_2 C2 N1 C6 C5 180.000 20.0 6 +8TS sp2_sp2_1 C1 C2 N1 C6 180.000 5.0 2 +8TS const_0 C10 C12 N4 C7 0.000 0.0 1 +8TS sp3_sp3_1 N1 C3 C4 N2 60.000 10.0 3 +8TS sp2_sp3_3 C7 N2 C4 C3 180.000 20.0 6 +8TS sp2_sp3_4 C7 N2 C5 C6 180.000 20.0 6 +8TS sp3_sp3_2 N2 C5 C6 N1 -60.000 10.0 3 +8TS sp2_sp2_2 N4 C7 N2 C5 0.000 5.0 2 +8TS const_1 C8 C7 N4 C12 0.000 0.0 1 +8TS const_2 N4 C7 C8 C9 0.000 0.0 1 +8TS const_3 C7 C8 C9 C10 0.000 0.0 1 +8TS const_4 C11 C10 C9 C8 180.000 0.0 1 +8TS const_5 C11 C10 C12 N4 180.000 0.0 1 +8TS sp2_sp3_5 O1 C2 C1 H8 180.000 20.0 6 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8TS plan-1 C10 0.020 -8TS plan-1 C11 0.020 -8TS plan-1 C12 0.020 -8TS plan-1 C7 0.020 -8TS plan-1 C8 0.020 -8TS plan-1 C9 0.020 -8TS plan-1 H13 0.020 -8TS plan-1 H14 0.020 -8TS plan-1 H7 0.020 -8TS plan-1 N2 0.020 -8TS plan-1 N4 0.020 -8TS plan-2 C1 0.020 -8TS plan-2 C2 0.020 -8TS plan-2 N1 0.020 -8TS plan-2 O1 0.020 -8TS plan-3 C4 0.020 -8TS plan-3 C5 0.020 -8TS plan-3 C7 0.020 -8TS plan-3 N2 0.020 +8TS plan-1 C10 0.020 +8TS plan-1 C11 0.020 +8TS plan-1 C12 0.020 +8TS plan-1 C7 0.020 +8TS plan-1 C8 0.020 +8TS plan-1 C9 0.020 +8TS plan-1 H13 0.020 +8TS plan-1 H14 0.020 +8TS plan-1 H7 0.020 +8TS plan-1 N2 0.020 +8TS plan-1 N4 0.020 +8TS plan-2 C2 0.020 +8TS plan-2 C3 0.020 +8TS plan-2 C6 0.020 +8TS plan-2 N1 0.020 +8TS plan-3 C1 0.020 +8TS plan-3 C2 0.020 +8TS plan-3 N1 0.020 +8TS plan-3 O1 0.020 +8TS plan-4 C4 0.020 +8TS plan-4 C5 0.020 +8TS plan-4 C7 0.020 +8TS plan-4 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8TS ring-1 N1 NO +8TS ring-1 C4 NO +8TS ring-1 C5 NO +8TS ring-1 C6 NO +8TS ring-1 C3 NO +8TS ring-1 N2 NO +8TS ring-2 C7 YES +8TS ring-2 C8 YES +8TS ring-2 C10 YES +8TS ring-2 C9 YES +8TS ring-2 C12 YES +8TS ring-2 N4 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8TS SMILES ACDLabs 12.01 N1(CCN(CC1)c2ccc(C#N)cn2)C(C)=O -8TS InChI InChI 1.03 InChI=1S/C12H14N4O/c1-10(17)15-4-6-16(7-5-15)12-3-2-11(8-13)9-14-12/h2-3,9H,4-7H2,1H3 -8TS InChIKey InChI 1.03 QSGQDSQDQFHEBQ-UHFFFAOYSA-N -8TS SMILES_CANONICAL CACTVS 3.385 CC(=O)N1CCN(CC1)c2ccc(cn2)C#N -8TS SMILES CACTVS 3.385 CC(=O)N1CCN(CC1)c2ccc(cn2)C#N -8TS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC(=O)N1CCN(CC1)c2ccc(cn2)C#N -8TS SMILES "OpenEye OEToolkits" 2.0.6 CC(=O)N1CCN(CC1)c2ccc(cn2)C#N +8TS SMILES ACDLabs 12.01 "N1(CCN(CC1)c2ccc(C#N)cn2)C(C)=O" +8TS InChI InChI 1.03 "InChI=1S/C12H14N4O/c1-10(17)15-4-6-16(7-5-15)12-3-2-11(8-13)9-14-12/h2-3,9H,4-7H2,1H3" +8TS InChIKey InChI 1.03 QSGQDSQDQFHEBQ-UHFFFAOYSA-N +8TS SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1CCN(CC1)c2ccc(cn2)C#N" +8TS SMILES CACTVS 3.385 "CC(=O)N1CCN(CC1)c2ccc(cn2)C#N" +8TS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCN(CC1)c2ccc(cn2)C#N" +8TS SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCN(CC1)c2ccc(cn2)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8TS acedrg 243 "dictionary generator" -8TS acedrg_database 11 "data source" -8TS rdkit 2017.03.2 "Chemoinformatics tool" -8TS refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8TS acedrg 326 "dictionary generator" +8TS acedrg_database 12 "data source" +8TS rdkit 2023.03.3 "Chemoinformatics tool" +8TS servalcat 0.4.120 'optimization tool' diff --git a/8/8U6.cif b/8/8U6.cif index b2f97ddd0..28634ca77 100644 --- a/8/8U6.cif +++ b/8/8U6.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,136 +7,195 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8U6 8U6 N-[4-[(3-cyano-4-naphthalen-2-yloxy-phenyl)sulfamoyl]phenyl]ethanamide NON-POLYMER 52 33 . -# +8U6 8U6 "N-[4-[(3-cyano-4-naphthalen-2-yloxy-phenyl)sulfamoyl]phenyl]ethanamide" NON-POLYMER 52 33 . + data_comp_8U6 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8U6 C4 C CR16 0 -54.507 -27.597 23.376 -8U6 C14 C CR6 0 -46.488 -26.632 19.633 -8U6 C5 C CR66 0 -53.459 -27.678 22.409 -8U6 C6 C CR66 0 -53.389 -28.830 21.577 -8U6 C11 C CR6 0 -49.128 -27.577 19.584 -8U6 C7 C CR16 0 -52.489 -26.662 22.241 -8U6 C8 C CR16 0 -51.502 -26.766 21.306 -8U6 C9 C CR6 0 -51.434 -27.911 20.497 -8U6 C10 C CR16 0 -52.350 -28.916 20.614 -8U6 C12 C CR16 0 -48.390 -27.583 20.768 -8U6 C13 C CR16 0 -47.088 -27.111 20.789 -8U6 N1 N NSP 0 -49.866 -27.135 16.180 -8U6 N2 N NH1 0 -45.142 -26.168 19.706 -8U6 C3 C CR16 0 -55.420 -28.600 23.502 -8U6 N3 N NH1 0 -47.912 -20.569 17.483 -8U6 C1 C CR16 0 -54.360 -29.851 21.741 -8U6 C2 C CR16 0 -55.346 -29.739 22.676 -8U6 O1 O O2 0 -50.443 -28.050 19.524 -8U6 C15 C CR16 0 -47.206 -26.634 18.431 -8U6 C16 C CR6 0 -48.529 -27.103 18.398 -8U6 C17 C CSP 0 -49.268 -27.099 17.164 -8U6 S1 S S3 0 -44.347 -25.190 18.672 -8U6 C18 C CR6 0 -45.401 -23.827 18.320 -8U6 C19 C CR16 0 -46.079 -23.192 19.356 -8U6 C20 C CR16 0 -46.908 -22.118 19.083 -8U6 C21 C CR6 0 -47.067 -21.666 17.773 -8U6 C22 C CR16 0 -46.384 -22.307 16.740 -8U6 C23 C CR16 0 -45.554 -23.380 17.011 -8U6 O2 O O 0 -43.206 -24.697 19.379 -8U6 O3 O O 0 -44.154 -25.944 17.472 -8U6 C24 C C 0 -49.220 -20.413 17.805 -8U6 C25 C CH3 0 -49.739 -19.005 17.718 -8U6 O4 O O 0 -49.945 -21.344 18.142 -8U6 H1 H H 0 -54.566 -26.838 23.935 -8U6 H2 H H 0 -52.527 -25.895 22.786 -8U6 H3 H H 0 -50.867 -26.077 21.215 -8U6 H4 H H 0 -52.294 -29.674 20.058 -8U6 H5 H H 0 -48.781 -27.899 21.565 -8U6 H6 H H 0 -46.605 -27.116 21.598 -8U6 H7 H H 0 -44.680 -26.439 20.382 -8U6 H8 H H 0 -56.107 -28.532 24.146 -8U6 H9 H H 0 -47.538 -19.917 17.035 -8U6 H10 H H 0 -54.321 -30.620 21.195 -8U6 H11 H H 0 -55.983 -30.429 22.772 -8U6 H12 H H 0 -46.809 -26.313 17.642 -8U6 H13 H H 0 -45.976 -23.492 20.242 -8U6 H14 H H 0 -47.367 -21.690 19.784 -8U6 H15 H H 0 -46.488 -22.005 15.855 -8U6 H16 H H 0 -45.097 -23.804 16.307 -8U6 H17 H H 0 -50.555 -18.927 18.239 -8U6 H18 H H 0 -49.927 -18.785 16.791 -8U6 H19 H H 0 -49.074 -18.391 18.067 +8U6 C4 C1 C CR16 0 -54.639 -27.944 23.408 +8U6 C14 C2 C CR6 0 -46.420 -26.582 19.637 +8U6 C5 C3 C CR66 0 -53.544 -27.905 22.506 +8U6 C6 C4 C CR66 0 -53.504 -28.836 21.440 +8U6 C11 C5 C CR6 0 -49.069 -27.442 19.790 +8U6 C7 C6 C CR16 0 -52.493 -26.973 22.629 +8U6 C8 C7 C CR16 0 -51.451 -26.959 21.756 +8U6 C9 C8 C CR6 0 -51.423 -27.878 20.697 +8U6 C10 C9 C CR16 0 -52.411 -28.796 20.540 +8U6 C12 C10 C CR16 0 -48.275 -27.398 20.925 +8U6 C13 C11 C CR16 0 -46.977 -26.933 20.855 +8U6 N1 N1 N NSP 0 -49.948 -27.245 16.422 +8U6 N2 N2 N NH1 0 -45.077 -26.080 19.646 +8U6 C3 C12 C CR16 0 -55.633 -28.858 23.255 +8U6 N3 N3 N NH1 0 -47.874 -20.576 17.223 +8U6 C1 C13 C CR16 0 -54.559 -29.771 21.316 +8U6 C2 C14 C CR16 0 -55.593 -29.780 22.199 +8U6 O1 O1 O O 0 -50.380 -27.927 19.754 +8U6 C15 C15 C CR16 0 -47.208 -26.638 18.490 +8U6 C16 C16 C CR6 0 -48.509 -27.121 18.559 +8U6 C17 C17 C CSP 0 -49.312 -27.190 17.370 +8U6 S1 S1 S S3 0 -44.298 -25.178 18.532 +8U6 C18 C18 C CR6 0 -45.349 -23.815 18.168 +8U6 C19 C19 C CR16 0 -46.009 -23.159 19.198 +8U6 C20 C20 C CR16 0 -46.841 -22.095 18.920 +8U6 C21 C21 C CR6 0 -47.045 -21.669 17.607 +8U6 C22 C22 C CR16 0 -46.363 -22.330 16.584 +8U6 C23 C23 C CR16 0 -45.534 -23.398 16.857 +8U6 O2 O2 O O 0 -43.119 -24.675 19.167 +8U6 O3 O3 O O 0 -44.169 -25.997 17.367 +8U6 C24 C24 C C 0 -48.790 -19.838 17.921 +8U6 C25 C25 C CH3 0 -49.470 -18.719 17.165 +8U6 O4 O4 O O 0 -49.090 -20.056 19.090 +8U6 H1 H1 H H 0 -54.676 -27.328 24.122 +8U6 H2 H2 H H 0 -52.510 -26.350 23.334 +8U6 H3 H3 H H 0 -50.768 -26.321 21.856 +8U6 H4 H4 H H 0 -52.374 -29.411 19.828 +8U6 H5 H5 H H 0 -48.634 -27.640 21.755 +8U6 H6 H6 H H 0 -46.459 -26.878 21.640 +8U6 H7 H7 H H 0 -44.585 -26.277 20.321 +8U6 H8 H8 H H 0 -56.355 -28.872 23.863 +8U6 H9 H9 H H 0 -47.749 -20.331 16.385 +8U6 H10 H10 H H 0 -54.543 -30.397 20.609 +8U6 H11 H11 H H 0 -56.288 -30.411 22.101 +8U6 H12 H12 H H 0 -46.845 -26.394 17.657 +8U6 H13 H13 H H 0 -45.891 -23.440 20.084 +8U6 H14 H14 H H 0 -47.279 -21.662 19.624 +8U6 H15 H15 H H 0 -46.484 -22.058 15.693 +8U6 H16 H16 H H 0 -45.093 -23.836 16.156 +8U6 H17 H17 H H 0 -49.295 -18.795 16.215 +8U6 H18 H18 H H 0 -49.139 -17.865 17.483 +8U6 H19 H19 H H 0 -50.426 -18.763 17.313 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8U6 C4 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +8U6 C14 C[6a](C[6a]C[6a]H)2(NHS){1|C<2>,1|C<3>,1|H<1>} +8U6 C5 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{2|C<3>,4|H<1>} +8U6 C6 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{1|O<2>,2|C<3>,3|H<1>} +8U6 C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC[6a]){1|C<3>,2|H<1>} +8U6 C7 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +8U6 C8 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +8U6 C9 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(OC[6a]){1|H<1>,2|C<3>} +8U6 C10 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(H){2|H<1>,3|C<3>} +8U6 C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|N<3>} +8U6 C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +8U6 N1 N(CC[6a]) +8U6 N2 N(C[6a]C[6a]2)(SC[6a]OO)(H) +8U6 C3 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +8U6 N3 N(C[6a]C[6a]2)(CCO)(H) +8U6 C1 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +8U6 C2 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +8U6 O1 O(C[6a]C[6a]2)2 +8U6 C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +8U6 C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN){1|C<3>,1|H<1>,1|N<3>} +8U6 C17 C(C[6a]C[6a]2)(N) +8U6 S1 S(C[6a]C[6a]2)(NC[6a]H)(O)2 +8U6 C18 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +8U6 C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +8U6 C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|S<4>} +8U6 C21 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +8U6 C22 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|S<4>} +8U6 C23 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +8U6 O2 O(SC[6a]NO) +8U6 O3 O(SC[6a]NO) +8U6 C24 C(NC[6a]H)(CH3)(O) +8U6 C25 C(CNO)(H)3 +8U6 O4 O(CCN) +8U6 H1 H(C[6a]C[6a,6a]C[6a]) +8U6 H2 H(C[6a]C[6a,6a]C[6a]) +8U6 H3 H(C[6a]C[6a]2) +8U6 H4 H(C[6a]C[6a,6a]C[6a]) +8U6 H5 H(C[6a]C[6a]2) +8U6 H6 H(C[6a]C[6a]2) +8U6 H7 H(NC[6a]S) +8U6 H8 H(C[6a]C[6a]2) +8U6 H9 H(NC[6a]C) +8U6 H10 H(C[6a]C[6a,6a]C[6a]) +8U6 H11 H(C[6a]C[6a]2) +8U6 H12 H(C[6a]C[6a]2) +8U6 H13 H(C[6a]C[6a]2) +8U6 H14 H(C[6a]C[6a]2) +8U6 H15 H(C[6a]C[6a]2) +8U6 H16 H(C[6a]C[6a]2) +8U6 H17 H(CCHH) +8U6 H18 H(CCHH) +8U6 H19 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8U6 N1 C17 TRIPLE n 1.149 0.0200 1.149 0.0200 -8U6 C16 C17 SINGLE n 1.438 0.0100 1.438 0.0100 -8U6 S1 O3 DOUBLE n 1.430 0.0100 1.430 0.0100 -8U6 C15 C16 DOUBLE y 1.399 0.0124 1.399 0.0124 -8U6 C11 C16 SINGLE y 1.402 0.0131 1.402 0.0131 -8U6 C14 C15 SINGLE y 1.394 0.0108 1.394 0.0108 -8U6 C4 C3 DOUBLE y 1.358 0.0118 1.358 0.0118 -8U6 C4 C5 SINGLE y 1.421 0.0157 1.421 0.0157 -8U6 C3 C2 SINGLE y 1.402 0.0131 1.402 0.0131 -8U6 C5 C7 DOUBLE y 1.411 0.0100 1.411 0.0100 -8U6 C7 C8 SINGLE y 1.359 0.0100 1.359 0.0100 -8U6 C5 C6 SINGLE y 1.418 0.0100 1.418 0.0100 -8U6 C1 C2 DOUBLE y 1.358 0.0118 1.358 0.0118 -8U6 C8 C9 DOUBLE y 1.397 0.0100 1.397 0.0100 -8U6 C6 C1 SINGLE y 1.415 0.0105 1.415 0.0105 -8U6 C6 C10 DOUBLE y 1.417 0.0100 1.417 0.0100 -8U6 C9 C10 SINGLE y 1.361 0.0106 1.361 0.0106 -8U6 C9 O1 SINGLE n 1.392 0.0100 1.392 0.0100 -8U6 C11 O1 SINGLE n 1.391 0.0127 1.391 0.0127 -8U6 S1 O2 DOUBLE n 1.430 0.0100 1.430 0.0100 -8U6 S1 C18 SINGLE n 1.757 0.0100 1.757 0.0100 -8U6 N2 S1 SINGLE n 1.627 0.0106 1.627 0.0106 -8U6 C11 C12 DOUBLE y 1.388 0.0123 1.388 0.0123 -8U6 C18 C23 SINGLE y 1.388 0.0100 1.388 0.0100 -8U6 C22 C23 DOUBLE y 1.380 0.0100 1.380 0.0100 -8U6 C14 N2 SINGLE n 1.420 0.0112 1.420 0.0112 -8U6 C14 C13 DOUBLE y 1.383 0.0100 1.383 0.0100 -8U6 C18 C19 DOUBLE y 1.388 0.0100 1.388 0.0100 -8U6 C21 C22 SINGLE y 1.391 0.0100 1.391 0.0100 -8U6 C12 C13 SINGLE y 1.381 0.0100 1.381 0.0100 -8U6 C19 C20 SINGLE y 1.380 0.0100 1.380 0.0100 -8U6 C20 C21 DOUBLE y 1.391 0.0100 1.391 0.0100 -8U6 N3 C21 SINGLE n 1.414 0.0100 1.414 0.0100 -8U6 N3 C24 SINGLE n 1.353 0.0110 1.353 0.0110 -8U6 C24 C25 SINGLE n 1.501 0.0141 1.501 0.0141 -8U6 C24 O4 DOUBLE n 1.226 0.0169 1.226 0.0169 -8U6 C4 H1 SINGLE n 1.082 0.0130 0.944 0.0192 -8U6 C7 H2 SINGLE n 1.082 0.0130 0.941 0.0145 -8U6 C8 H3 SINGLE n 1.082 0.0130 0.941 0.0131 -8U6 C10 H4 SINGLE n 1.082 0.0130 0.942 0.0157 -8U6 C12 H5 SINGLE n 1.082 0.0130 0.942 0.0170 -8U6 C13 H6 SINGLE n 1.082 0.0130 0.942 0.0170 -8U6 N2 H7 SINGLE n 1.016 0.0100 0.863 0.0160 -8U6 C3 H8 SINGLE n 1.082 0.0130 0.944 0.0184 -8U6 N3 H9 SINGLE n 1.016 0.0100 0.874 0.0200 -8U6 C1 H10 SINGLE n 1.082 0.0130 0.944 0.0192 -8U6 C2 H11 SINGLE n 1.082 0.0130 0.944 0.0184 -8U6 C15 H12 SINGLE n 1.082 0.0130 0.942 0.0182 -8U6 C19 H13 SINGLE n 1.082 0.0130 0.941 0.0197 -8U6 C20 H14 SINGLE n 1.082 0.0130 0.941 0.0200 -8U6 C22 H15 SINGLE n 1.082 0.0130 0.941 0.0200 -8U6 C23 H16 SINGLE n 1.082 0.0130 0.941 0.0197 -8U6 C25 H17 SINGLE n 1.089 0.0100 0.971 0.0140 -8U6 C25 H18 SINGLE n 1.089 0.0100 0.971 0.0140 -8U6 C25 H19 SINGLE n 1.089 0.0100 0.971 0.0140 +8U6 N1 C17 TRIPLE n 1.143 0.0104 1.143 0.0104 +8U6 C16 C17 SINGLE n 1.436 0.0100 1.436 0.0100 +8U6 S1 O3 DOUBLE n 1.430 0.0100 1.430 0.0100 +8U6 C15 C16 DOUBLE y 1.390 0.0100 1.390 0.0100 +8U6 C11 C16 SINGLE y 1.390 0.0100 1.390 0.0100 +8U6 C14 C15 SINGLE y 1.390 0.0101 1.390 0.0101 +8U6 C4 C3 DOUBLE y 1.359 0.0134 1.359 0.0134 +8U6 C4 C5 SINGLE y 1.421 0.0179 1.421 0.0179 +8U6 C3 C2 SINGLE y 1.402 0.0144 1.402 0.0144 +8U6 C5 C7 DOUBLE y 1.411 0.0119 1.411 0.0119 +8U6 C7 C8 SINGLE y 1.359 0.0113 1.359 0.0113 +8U6 C5 C6 SINGLE y 1.417 0.0111 1.417 0.0111 +8U6 C1 C2 DOUBLE y 1.359 0.0134 1.359 0.0134 +8U6 C8 C9 DOUBLE y 1.399 0.0100 1.399 0.0100 +8U6 C6 C1 SINGLE y 1.415 0.0121 1.415 0.0121 +8U6 C6 C10 DOUBLE y 1.417 0.0100 1.417 0.0100 +8U6 C9 C10 SINGLE y 1.358 0.0110 1.358 0.0110 +8U6 C9 O1 SINGLE n 1.399 0.0105 1.399 0.0105 +8U6 C11 O1 SINGLE n 1.390 0.0119 1.390 0.0119 +8U6 S1 O2 DOUBLE n 1.430 0.0100 1.430 0.0100 +8U6 S1 C18 SINGLE n 1.755 0.0113 1.755 0.0113 +8U6 N2 S1 SINGLE n 1.628 0.0112 1.628 0.0112 +8U6 C11 C12 DOUBLE y 1.383 0.0100 1.383 0.0100 +8U6 C18 C23 SINGLE y 1.389 0.0100 1.389 0.0100 +8U6 C22 C23 DOUBLE y 1.379 0.0100 1.379 0.0100 +8U6 C14 N2 SINGLE n 1.424 0.0133 1.424 0.0133 +8U6 C14 C13 DOUBLE y 1.384 0.0100 1.384 0.0100 +8U6 C18 C19 DOUBLE y 1.389 0.0100 1.389 0.0100 +8U6 C21 C22 SINGLE y 1.391 0.0100 1.391 0.0100 +8U6 C12 C13 SINGLE y 1.382 0.0107 1.382 0.0107 +8U6 C19 C20 SINGLE y 1.379 0.0100 1.379 0.0100 +8U6 C20 C21 DOUBLE y 1.391 0.0100 1.391 0.0100 +8U6 N3 C21 SINGLE n 1.414 0.0100 1.414 0.0100 +8U6 N3 C24 SINGLE n 1.353 0.0115 1.353 0.0115 +8U6 C24 C25 SINGLE n 1.500 0.0160 1.500 0.0160 +8U6 C24 O4 DOUBLE n 1.226 0.0167 1.226 0.0167 +8U6 C4 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +8U6 C7 H2 SINGLE n 1.085 0.0150 0.941 0.0145 +8U6 C8 H3 SINGLE n 1.085 0.0150 0.941 0.0134 +8U6 C10 H4 SINGLE n 1.085 0.0150 0.941 0.0133 +8U6 C12 H5 SINGLE n 1.085 0.0150 0.937 0.0106 +8U6 C13 H6 SINGLE n 1.085 0.0150 0.942 0.0165 +8U6 N2 H7 SINGLE n 1.013 0.0120 0.856 0.0200 +8U6 C3 H8 SINGLE n 1.085 0.0150 0.944 0.0200 +8U6 N3 H9 SINGLE n 1.013 0.0120 0.879 0.0200 +8U6 C1 H10 SINGLE n 1.085 0.0150 0.944 0.0200 +8U6 C2 H11 SINGLE n 1.085 0.0150 0.944 0.0200 +8U6 C15 H12 SINGLE n 1.085 0.0150 0.941 0.0176 +8U6 C19 H13 SINGLE n 1.085 0.0150 0.937 0.0168 +8U6 C20 H14 SINGLE n 1.085 0.0150 0.940 0.0200 +8U6 C22 H15 SINGLE n 1.085 0.0150 0.940 0.0200 +8U6 C23 H16 SINGLE n 1.085 0.0150 0.937 0.0168 +8U6 C25 H17 SINGLE n 1.092 0.0100 0.969 0.0173 +8U6 C25 H18 SINGLE n 1.092 0.0100 0.969 0.0173 +8U6 C25 H19 SINGLE n 1.092 0.0100 0.969 0.0173 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -145,95 +203,96 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8U6 C3 C4 C5 120.911 1.50 -8U6 C3 C4 H1 119.659 1.50 -8U6 C5 C4 H1 119.431 1.50 -8U6 C15 C14 N2 119.771 1.99 -8U6 C15 C14 C13 120.121 1.50 -8U6 N2 C14 C13 120.108 2.56 -8U6 C4 C5 C7 122.687 1.50 -8U6 C4 C5 C6 118.775 1.50 -8U6 C7 C5 C6 118.538 1.50 -8U6 C5 C6 C1 118.775 1.50 -8U6 C5 C6 C10 118.918 1.50 -8U6 C1 C6 C10 122.307 1.50 -8U6 C16 C11 O1 119.439 2.02 -8U6 C16 C11 C12 119.787 1.50 -8U6 O1 C11 C12 120.774 2.24 -8U6 C5 C7 C8 121.147 1.50 -8U6 C5 C7 H2 119.456 1.50 -8U6 C8 C7 H2 119.397 1.50 -8U6 C7 C8 C9 119.174 1.50 -8U6 C7 C8 H3 120.279 1.50 -8U6 C9 C8 H3 120.547 1.50 -8U6 C8 C9 C10 121.970 1.50 -8U6 C8 C9 O1 116.734 3.00 -8U6 C10 C9 O1 121.296 2.68 -8U6 C6 C10 C9 120.254 1.50 -8U6 C6 C10 H4 119.563 1.50 -8U6 C9 C10 H4 120.184 1.50 -8U6 C11 C12 C13 120.135 1.50 -8U6 C11 C12 H5 120.041 1.50 -8U6 C13 C12 H5 119.824 1.50 -8U6 C14 C13 C12 120.335 1.50 -8U6 C14 C13 H6 119.875 1.50 -8U6 C12 C13 H6 119.789 1.50 -8U6 S1 N2 C14 124.789 3.00 -8U6 S1 N2 H7 117.438 1.95 -8U6 C14 N2 H7 117.772 1.74 -8U6 C4 C3 C2 120.314 1.50 -8U6 C4 C3 H8 119.871 1.50 -8U6 C2 C3 H8 119.815 1.50 -8U6 C21 N3 C24 127.894 1.50 -8U6 C21 N3 H9 115.674 1.69 -8U6 C24 N3 H9 116.432 1.78 -8U6 C2 C1 C6 120.911 1.50 -8U6 C2 C1 H10 119.659 1.50 -8U6 C6 C1 H10 119.431 1.50 -8U6 C3 C2 C1 120.314 1.50 -8U6 C3 C2 H11 119.815 1.50 -8U6 C1 C2 H11 119.871 1.50 -8U6 C9 O1 C11 118.469 2.57 -8U6 C16 C15 C14 120.197 1.50 -8U6 C16 C15 H12 119.926 1.50 -8U6 C14 C15 H12 119.877 1.50 -8U6 C17 C16 C15 120.611 1.50 -8U6 C17 C16 C11 119.964 1.50 -8U6 C15 C16 C11 119.425 1.50 -8U6 N1 C17 C16 177.968 1.50 -8U6 O3 S1 O2 119.445 1.50 -8U6 O3 S1 C18 108.260 1.50 -8U6 O3 S1 N2 106.760 2.22 -8U6 O2 S1 C18 108.260 1.50 -8U6 O2 S1 N2 106.760 2.22 -8U6 C18 S1 N2 106.694 1.50 -8U6 S1 C18 C23 119.828 1.50 -8U6 S1 C18 C19 119.828 1.50 -8U6 C23 C18 C19 120.344 1.50 -8U6 C18 C19 C20 119.948 1.50 -8U6 C18 C19 H13 120.172 1.50 -8U6 C20 C19 H13 119.880 1.50 -8U6 C19 C20 C21 120.206 1.50 -8U6 C19 C20 H14 120.004 1.50 -8U6 C21 C20 H14 119.790 1.50 -8U6 C22 C21 C20 119.348 1.50 -8U6 C22 C21 N3 120.326 3.00 -8U6 C20 C21 N3 120.326 3.00 -8U6 C23 C22 C21 120.206 1.50 -8U6 C23 C22 H15 120.004 1.50 -8U6 C21 C22 H15 119.790 1.50 -8U6 C18 C23 C22 119.948 1.50 -8U6 C18 C23 H16 120.172 1.50 -8U6 C22 C23 H16 119.880 1.50 -8U6 N3 C24 C25 115.097 1.50 -8U6 N3 C24 O4 123.122 1.50 -8U6 C25 C24 O4 121.781 1.50 -8U6 C24 C25 H17 109.546 1.50 -8U6 C24 C25 H18 109.546 1.50 -8U6 C24 C25 H19 109.546 1.50 -8U6 H17 C25 H18 109.365 1.50 -8U6 H17 C25 H19 109.365 1.50 -8U6 H18 C25 H19 109.365 1.50 +8U6 C3 C4 C5 120.878 1.50 +8U6 C3 C4 H1 119.679 1.50 +8U6 C5 C4 H1 119.443 1.50 +8U6 C15 C14 N2 119.725 3.00 +8U6 C15 C14 C13 120.188 1.50 +8U6 N2 C14 C13 120.087 3.00 +8U6 C4 C5 C7 122.651 1.51 +8U6 C4 C5 C6 118.817 1.50 +8U6 C7 C5 C6 118.533 1.50 +8U6 C5 C6 C1 118.817 1.50 +8U6 C5 C6 C10 118.880 1.50 +8U6 C1 C6 C10 122.304 1.50 +8U6 C16 C11 O1 118.049 2.11 +8U6 C16 C11 C12 119.932 1.50 +8U6 O1 C11 C12 122.020 3.00 +8U6 C5 C7 C8 121.092 1.50 +8U6 C5 C7 H2 119.478 1.50 +8U6 C8 C7 H2 119.431 1.50 +8U6 C7 C8 C9 118.953 1.50 +8U6 C7 C8 H3 120.340 1.50 +8U6 C9 C8 H3 120.707 1.50 +8U6 C8 C9 C10 121.990 1.50 +8U6 C8 C9 O1 117.688 3.00 +8U6 C10 C9 O1 120.322 3.00 +8U6 C6 C10 C9 120.553 1.50 +8U6 C6 C10 H4 119.474 1.50 +8U6 C9 C10 H4 119.973 1.50 +8U6 C11 C12 C13 120.102 1.50 +8U6 C11 C12 H5 119.969 1.50 +8U6 C13 C12 H5 119.929 1.50 +8U6 C14 C13 C12 120.313 1.50 +8U6 C14 C13 H6 119.894 1.50 +8U6 C12 C13 H6 119.793 1.50 +8U6 S1 N2 C14 125.772 3.00 +8U6 S1 N2 H7 116.144 3.00 +8U6 C14 N2 H7 118.084 3.00 +8U6 C4 C3 C2 120.306 1.50 +8U6 C4 C3 H8 119.862 1.50 +8U6 C2 C3 H8 119.832 1.50 +8U6 C21 N3 C24 127.846 1.81 +8U6 C21 N3 H9 115.696 3.00 +8U6 C24 N3 H9 116.458 3.00 +8U6 C2 C1 C6 120.878 1.50 +8U6 C2 C1 H10 119.679 1.50 +8U6 C6 C1 H10 119.443 1.50 +8U6 C3 C2 C1 120.306 1.50 +8U6 C3 C2 H11 119.832 1.50 +8U6 C1 C2 H11 119.862 1.50 +8U6 C9 O1 C11 118.073 3.00 +8U6 C16 C15 C14 119.750 2.36 +8U6 C16 C15 H12 120.130 1.50 +8U6 C14 C15 H12 120.119 1.50 +8U6 C17 C16 C15 120.253 1.50 +8U6 C17 C16 C11 120.032 1.50 +8U6 C15 C16 C11 119.715 1.50 +8U6 N1 C17 C16 180.000 3.00 +8U6 O3 S1 O2 119.362 1.50 +8U6 O3 S1 C18 108.386 1.50 +8U6 O3 S1 N2 106.816 3.00 +8U6 O2 S1 C18 108.386 1.50 +8U6 O2 S1 N2 106.816 3.00 +8U6 C18 S1 N2 106.770 1.50 +8U6 S1 C18 C23 119.783 1.50 +8U6 S1 C18 C19 119.783 1.50 +8U6 C23 C18 C19 120.434 1.50 +8U6 C18 C19 C20 119.906 1.50 +8U6 C18 C19 H13 120.147 1.50 +8U6 C20 C19 H13 119.946 1.50 +8U6 C19 C20 C21 120.222 1.50 +8U6 C19 C20 H14 120.000 1.50 +8U6 C21 C20 H14 119.778 1.50 +8U6 C22 C21 C20 119.310 1.50 +8U6 C22 C21 N3 120.345 3.00 +8U6 C20 C21 N3 120.345 3.00 +8U6 C23 C22 C21 120.222 1.50 +8U6 C23 C22 H15 120.000 1.50 +8U6 C21 C22 H15 119.778 1.50 +8U6 C18 C23 C22 119.906 1.50 +8U6 C18 C23 H16 120.147 1.50 +8U6 C22 C23 H16 119.946 1.50 +8U6 N3 C24 C25 115.125 1.50 +8U6 N3 C24 O4 123.036 1.50 +8U6 C25 C24 O4 121.839 1.50 +8U6 C24 C25 H17 109.598 1.50 +8U6 C24 C25 H18 109.598 1.50 +8U6 C24 C25 H19 109.598 1.50 +8U6 H17 C25 H18 109.363 2.66 +8U6 H17 C25 H19 109.363 2.66 +8U6 H18 C25 H19 109.363 2.66 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -244,38 +303,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8U6 const_61 C2 C3 C4 C5 0.000 10.0 2 -8U6 const_82 C3 C4 C5 C7 180.000 10.0 2 -8U6 sp2_sp3_8 C14 N2 S1 O3 120.000 10.0 6 -8U6 const_65 C1 C2 C3 C4 0.000 10.0 2 -8U6 sp2_sp2_9 C22 C21 N3 C24 180.000 5.0 2 -8U6 sp2_sp2_13 C25 C24 N3 C21 180.000 5.0 2 -8U6 const_69 C6 C1 C2 C3 0.000 10.0 2 -8U6 const_26 C14 C15 C16 C17 180.000 10.0 2 -8U6 other_tor_1 N1 C17 C16 C15 90.000 10.0 1 -8U6 const_86 C12 C13 C14 N2 180.000 10.0 2 -8U6 sp2_sp2_5 C15 C14 N2 S1 180.000 5.0 2 -8U6 const_23 N2 C14 C15 C16 180.000 10.0 2 -8U6 sp2_sp3_1 C23 C18 S1 O3 150.000 10.0 6 -8U6 const_91 S1 C18 C19 C20 180.000 10.0 2 -8U6 const_43 S1 C18 C23 C22 180.000 10.0 2 -8U6 const_57 C18 C19 C20 C21 0.000 10.0 2 -8U6 const_54 C19 C20 C21 N3 180.000 10.0 2 -8U6 const_51 N3 C21 C22 C23 180.000 10.0 2 -8U6 const_45 C21 C22 C23 C18 0.000 10.0 2 -8U6 const_77 C4 C5 C6 C1 0.000 10.0 2 -8U6 const_sp2_sp2_3 C4 C5 C7 C8 180.000 5.0 2 -8U6 sp2_sp3_13 N3 C24 C25 H17 0.000 10.0 6 -8U6 const_73 C2 C1 C6 C5 0.000 10.0 2 -8U6 const_17 C9 C10 C6 C5 0.000 10.0 2 -8U6 sp2_sp2_3 C16 C11 O1 C9 180.000 5.0 2 -8U6 const_32 O1 C11 C16 C17 0.000 10.0 2 -8U6 const_35 O1 C11 C12 C13 180.000 10.0 2 -8U6 const_sp2_sp2_5 C5 C7 C8 C9 0.000 5.0 2 -8U6 const_10 C7 C8 C9 O1 180.000 10.0 2 -8U6 sp2_sp2_1 C8 C9 O1 C11 180.000 5.0 2 -8U6 const_14 C6 C10 C9 O1 180.000 10.0 2 -8U6 const_37 C11 C12 C13 C14 0.000 10.0 2 +8U6 const_0 C2 C3 C4 C5 0.000 0.0 1 +8U6 const_1 C3 C4 C5 C7 180.000 0.0 1 +8U6 sp2_sp3_1 C14 N2 S1 O3 120.000 20.0 6 +8U6 const_2 C1 C2 C3 C4 0.000 0.0 1 +8U6 sp2_sp2_1 C22 C21 N3 C24 180.000 5.0 2 +8U6 sp2_sp2_2 C25 C24 N3 C21 180.000 5.0 2 +8U6 const_3 C6 C1 C2 C3 0.000 0.0 1 +8U6 const_4 C14 C15 C16 C17 180.000 0.0 1 +8U6 const_5 C12 C13 C14 N2 180.000 0.0 1 +8U6 sp2_sp2_3 C15 C14 N2 S1 180.000 5.0 2 +8U6 const_6 N2 C14 C15 C16 180.000 0.0 1 +8U6 sp2_sp3_2 C23 C18 S1 O3 150.000 20.0 6 +8U6 const_7 S1 C18 C19 C20 180.000 0.0 1 +8U6 const_8 S1 C18 C23 C22 180.000 0.0 1 +8U6 const_9 C18 C19 C20 C21 0.000 0.0 1 +8U6 const_10 C19 C20 C21 N3 180.000 0.0 1 +8U6 const_11 N3 C21 C22 C23 180.000 0.0 1 +8U6 const_12 C21 C22 C23 C18 0.000 0.0 1 +8U6 const_13 C4 C5 C6 C1 0.000 0.0 1 +8U6 const_14 C4 C5 C7 C8 180.000 0.0 1 +8U6 sp2_sp3_3 N3 C24 C25 H17 0.000 20.0 6 +8U6 const_15 C2 C1 C6 C5 0.000 0.0 1 +8U6 const_16 C9 C10 C6 C5 0.000 0.0 1 +8U6 sp2_sp2_4 C16 C11 O1 C9 180.000 5.0 2 +8U6 const_17 O1 C11 C16 C17 0.000 0.0 1 +8U6 const_18 O1 C11 C12 C13 180.000 0.0 1 +8U6 const_19 C5 C7 C8 C9 0.000 0.0 1 +8U6 const_20 C7 C8 C9 O1 180.000 0.0 1 +8U6 sp2_sp2_5 C8 C9 O1 C11 180.000 5.0 2 +8U6 const_21 C6 C10 C9 O1 180.000 0.0 1 +8U6 const_22 C11 C12 C13 C14 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -284,84 +343,123 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8U6 chir_1 S1 O3 O2 N2 both +8U6 chir_1 S1 O3 O2 N2 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8U6 plan-1 C1 0.020 -8U6 plan-1 C10 0.020 -8U6 plan-1 C2 0.020 -8U6 plan-1 C3 0.020 -8U6 plan-1 C4 0.020 -8U6 plan-1 C5 0.020 -8U6 plan-1 C6 0.020 -8U6 plan-1 C7 0.020 -8U6 plan-1 C8 0.020 -8U6 plan-1 C9 0.020 -8U6 plan-1 H1 0.020 -8U6 plan-1 H10 0.020 -8U6 plan-1 H11 0.020 -8U6 plan-1 H2 0.020 -8U6 plan-1 H3 0.020 -8U6 plan-1 H4 0.020 -8U6 plan-1 H8 0.020 -8U6 plan-1 O1 0.020 -8U6 plan-2 C11 0.020 -8U6 plan-2 C12 0.020 -8U6 plan-2 C13 0.020 -8U6 plan-2 C14 0.020 -8U6 plan-2 C15 0.020 -8U6 plan-2 C16 0.020 -8U6 plan-2 C17 0.020 -8U6 plan-2 H12 0.020 -8U6 plan-2 H5 0.020 -8U6 plan-2 H6 0.020 -8U6 plan-2 N2 0.020 -8U6 plan-2 O1 0.020 -8U6 plan-3 C18 0.020 -8U6 plan-3 C19 0.020 -8U6 plan-3 C20 0.020 -8U6 plan-3 C21 0.020 -8U6 plan-3 C22 0.020 -8U6 plan-3 C23 0.020 -8U6 plan-3 H13 0.020 -8U6 plan-3 H14 0.020 -8U6 plan-3 H15 0.020 -8U6 plan-3 H16 0.020 -8U6 plan-3 N3 0.020 -8U6 plan-3 S1 0.020 -8U6 plan-4 C14 0.020 -8U6 plan-4 H7 0.020 -8U6 plan-4 N2 0.020 -8U6 plan-4 S1 0.020 -8U6 plan-5 C21 0.020 -8U6 plan-5 C24 0.020 -8U6 plan-5 H9 0.020 -8U6 plan-5 N3 0.020 -8U6 plan-6 C24 0.020 -8U6 plan-6 C25 0.020 -8U6 plan-6 N3 0.020 -8U6 plan-6 O4 0.020 +8U6 plan-1 C1 0.020 +8U6 plan-1 C10 0.020 +8U6 plan-1 C2 0.020 +8U6 plan-1 C3 0.020 +8U6 plan-1 C4 0.020 +8U6 plan-1 C5 0.020 +8U6 plan-1 C6 0.020 +8U6 plan-1 C7 0.020 +8U6 plan-1 H1 0.020 +8U6 plan-1 H10 0.020 +8U6 plan-1 H11 0.020 +8U6 plan-1 H8 0.020 +8U6 plan-2 C11 0.020 +8U6 plan-2 C12 0.020 +8U6 plan-2 C13 0.020 +8U6 plan-2 C14 0.020 +8U6 plan-2 C15 0.020 +8U6 plan-2 C16 0.020 +8U6 plan-2 C17 0.020 +8U6 plan-2 H12 0.020 +8U6 plan-2 H5 0.020 +8U6 plan-2 H6 0.020 +8U6 plan-2 N2 0.020 +8U6 plan-2 O1 0.020 +8U6 plan-3 C18 0.020 +8U6 plan-3 C19 0.020 +8U6 plan-3 C20 0.020 +8U6 plan-3 C21 0.020 +8U6 plan-3 C22 0.020 +8U6 plan-3 C23 0.020 +8U6 plan-3 H13 0.020 +8U6 plan-3 H14 0.020 +8U6 plan-3 H15 0.020 +8U6 plan-3 H16 0.020 +8U6 plan-3 N3 0.020 +8U6 plan-3 S1 0.020 +8U6 plan-4 C1 0.020 +8U6 plan-4 C10 0.020 +8U6 plan-4 C4 0.020 +8U6 plan-4 C5 0.020 +8U6 plan-4 C6 0.020 +8U6 plan-4 C7 0.020 +8U6 plan-4 C8 0.020 +8U6 plan-4 C9 0.020 +8U6 plan-4 H2 0.020 +8U6 plan-4 H3 0.020 +8U6 plan-4 H4 0.020 +8U6 plan-4 O1 0.020 +8U6 plan-5 C14 0.020 +8U6 plan-5 H7 0.020 +8U6 plan-5 N2 0.020 +8U6 plan-5 S1 0.020 +8U6 plan-6 C21 0.020 +8U6 plan-6 C24 0.020 +8U6 plan-6 H9 0.020 +8U6 plan-6 N3 0.020 +8U6 plan-7 C24 0.020 +8U6 plan-7 C25 0.020 +8U6 plan-7 N3 0.020 +8U6 plan-7 O4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8U6 ring-1 C4 YES +8U6 ring-1 C5 YES +8U6 ring-1 C6 YES +8U6 ring-1 C3 YES +8U6 ring-1 C1 YES +8U6 ring-1 C2 YES +8U6 ring-2 C14 YES +8U6 ring-2 C11 YES +8U6 ring-2 C12 YES +8U6 ring-2 C13 YES +8U6 ring-2 C15 YES +8U6 ring-2 C16 YES +8U6 ring-3 C18 YES +8U6 ring-3 C19 YES +8U6 ring-3 C20 YES +8U6 ring-3 C21 YES +8U6 ring-3 C22 YES +8U6 ring-3 C23 YES +8U6 ring-4 C5 YES +8U6 ring-4 C6 YES +8U6 ring-4 C7 YES +8U6 ring-4 C8 YES +8U6 ring-4 C9 YES +8U6 ring-4 C10 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8U6 InChI InChI 1.03 InChI=1S/C25H19N3O4S/c1-17(29)27-21-7-11-24(12-8-21)33(30,31)28-22-9-13-25(20(14-22)16-26)32-23-10-6-18-4-2-3-5-19(18)15-23/h2-15,28H,1H3,(H,27,29) -8U6 InChIKey InChI 1.03 XLRISFAORWYVBT-UHFFFAOYSA-N -8U6 SMILES_CANONICAL CACTVS 3.385 CC(=O)Nc1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc4ccccc4c3)c(c2)C#N -8U6 SMILES CACTVS 3.385 CC(=O)Nc1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc4ccccc4c3)c(c2)C#N -8U6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccc(c(c2)C#N)Oc3ccc4ccccc4c3 -8U6 SMILES "OpenEye OEToolkits" 2.0.6 CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccc(c(c2)C#N)Oc3ccc4ccccc4c3 +8U6 InChI InChI 1.03 "InChI=1S/C25H19N3O4S/c1-17(29)27-21-7-11-24(12-8-21)33(30,31)28-22-9-13-25(20(14-22)16-26)32-23-10-6-18-4-2-3-5-19(18)15-23/h2-15,28H,1H3,(H,27,29)" +8U6 InChIKey InChI 1.03 XLRISFAORWYVBT-UHFFFAOYSA-N +8U6 SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc4ccccc4c3)c(c2)C#N" +8U6 SMILES CACTVS 3.385 "CC(=O)Nc1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc4ccccc4c3)c(c2)C#N" +8U6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccc(c(c2)C#N)Oc3ccc4ccccc4c3" +8U6 SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccc(c(c2)C#N)Oc3ccc4ccccc4c3" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8U6 acedrg 243 "dictionary generator" -8U6 acedrg_database 11 "data source" -8U6 rdkit 2017.03.2 "Chemoinformatics tool" -8U6 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8U6 acedrg 326 "dictionary generator" +8U6 acedrg_database 12 "data source" +8U6 rdkit 2023.03.3 "Chemoinformatics tool" +8U6 servalcat 0.4.120 'optimization tool' diff --git a/8/8U9.cif b/8/8U9.cif index 408ad87a4..d2d2c8656 100644 --- a/8/8U9.cif +++ b/8/8U9.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,119 +7,170 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8U9 8U9 "4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3-cyano-phenyl]sulfamoyl]benzoic acid" NON-POLYMER 44 33 . -# +8U9 8U9 "4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3-cyano-phenyl]sulfamoyl]benzoic acid" NON-POLYMER 44 33 . + data_comp_8U9 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8U9 C4 C CR16 0 -45.933 8.229 16.652 -8U9 C14 C CR6 0 -51.423 2.783 20.344 -8U9 C5 C CR16 0 -45.205 7.095 16.973 -8U9 C6 C CR6 0 -45.206 6.627 18.280 -8U9 C11 C CR6 0 -49.128 2.870 19.536 -8U9 C7 C C 0 -47.450 10.128 17.271 -8U9 C8 C CR6 0 -46.507 3.861 19.665 -8U9 C9 C CR16 0 -47.102 3.287 20.780 -8U9 C10 C CR16 0 -48.394 2.792 20.720 -8U9 C12 C CR6 0 -48.538 3.444 18.392 -8U9 C13 C CR16 0 -47.226 3.938 18.465 -8U9 N1 N NH1 0 -45.171 4.350 19.783 -8U9 N2 N NSP 0 -49.827 3.593 16.154 -8U9 C3 C CR6 0 -46.665 8.902 17.624 -8U9 C1 C CR16 0 -45.932 7.287 19.260 -8U9 C15 C CR16 0 -51.476 4.019 20.961 -8U9 C16 C CR16 0 -52.522 4.308 21.828 -8U9 C17 C CR6 0 -53.517 3.371 22.069 -8U9 C18 C CR6 0 -53.481 2.106 21.433 -8U9 C19 C CR16 0 -52.411 1.844 20.572 -8U9 C2 C CR16 0 -46.657 8.421 18.929 -8U9 C20 C CSP 0 -49.275 3.527 17.159 -8U9 C21 C CT 0 -54.537 1.055 21.666 -8U9 F1 F F 0 -55.748 1.569 21.857 -8U9 F2 F F 0 -54.287 0.308 22.735 -8U9 F3 F F 0 -54.672 0.205 20.651 -8U9 O1 O O 0 -48.275 10.041 16.344 -8U9 O2 O OC -1 -47.233 11.164 17.924 -8U9 O3 O O 0 -43.100 5.602 19.379 -8U9 O4 O O 0 -44.175 4.363 17.535 -8U9 O5 O O2 0 -50.432 2.374 19.451 -8U9 S1 S S3 0 -44.288 5.187 18.699 -8U9 CL1 CL CL 0 -54.790 3.833 23.173 -8U9 H1 H H 0 -45.930 8.545 15.766 -8U9 H2 H H 0 -44.714 6.648 16.312 -8U9 H3 H H 0 -46.622 3.231 21.589 -8U9 H4 H H 0 -48.781 2.409 21.488 -8U9 H5 H H 0 -46.836 4.323 17.702 -8U9 H6 H H 0 -44.767 4.182 20.527 -8U9 H7 H H 0 -45.932 6.969 20.142 -8U9 H8 H H 0 -50.807 4.664 20.808 -8U9 H9 H H 0 -52.557 5.144 22.253 -8U9 H10 H H 0 -52.362 1.004 20.136 -8U9 H11 H H 0 -47.148 8.867 19.596 +8U9 C4 C1 C CR16 0 -3.914 1.607 0.994 +8U9 C14 C2 C CR6 0 3.409 -0.098 -0.318 +8U9 C5 C3 C CR16 0 -3.826 0.241 0.809 +8U9 C6 C4 C CR6 0 -4.328 -0.329 -0.350 +8U9 C11 C5 C CR6 0 1.120 -0.987 -0.851 +8U9 C7 C6 C C 0 -4.601 3.930 0.249 +8U9 C8 C7 C CR6 0 -1.435 -2.012 -0.408 +8U9 C9 C8 C CR16 0 -0.388 -2.346 0.432 +8U9 C10 C9 C CR16 0 0.885 -1.873 0.188 +8U9 C12 C10 C CR6 0 0.084 -0.678 -1.725 +8U9 C13 C11 C CR16 0 -1.202 -1.143 -1.471 +8U9 N1 N1 N NH1 0 -2.732 -2.526 -0.076 +8U9 N2 N2 N NSP 0 0.506 0.921 -3.704 +8U9 C3 C12 C CR6 0 -4.504 2.420 0.037 +8U9 C1 C13 C CR16 0 -4.920 0.469 -1.315 +8U9 C15 C14 C CR16 0 3.232 0.247 1.010 +8U9 C16 C15 C CR16 0 4.327 0.605 1.778 +8U9 C17 C16 C CR6 0 5.594 0.601 1.224 +8U9 C18 C17 C CR6 0 5.795 0.244 -0.107 +8U9 C19 C18 C CR16 0 4.674 -0.106 -0.864 +8U9 C2 C19 C CR16 0 -5.004 1.833 -1.117 +8U9 C20 C20 C CSP 0 0.319 0.214 -2.826 +8U9 C21 C21 C CT 0 7.178 0.244 -0.704 +8U9 F1 F1 F F 0 7.680 1.462 -0.819 +8U9 F2 F2 F F 0 7.252 -0.294 -1.914 +8U9 F3 F3 F F 0 8.045 -0.432 0.029 +8U9 O1 O1 O O 0 -4.137 4.432 1.306 +8U9 O2 O2 O OC -1 -5.142 4.641 -0.639 +8U9 O3 O3 O O 0 -4.245 -2.351 -1.993 +8U9 O4 O4 O O 0 -5.157 -2.701 0.274 +8U9 O5 O5 O O 0 2.382 -0.483 -1.188 +8U9 S1 S1 S S3 0 -4.210 -2.068 -0.591 +8U9 CL1 CL1 CL CL 0 6.925 1.059 2.258 +8U9 H1 H1 H H 0 -3.569 1.983 1.784 +8U9 H2 H2 H H 0 -3.423 -0.298 1.461 +8U9 H3 H3 H H 0 -0.538 -2.920 1.164 +8U9 H4 H4 H H 0 1.584 -2.112 0.764 +8U9 H5 H5 H H 0 -1.907 -0.902 -2.046 +8U9 H6 H6 H H 0 -2.766 -3.187 0.470 +8U9 H7 H7 H H 0 -5.261 0.087 -2.099 +8U9 H8 H8 H H 0 2.373 0.261 1.392 +8U9 H9 H9 H H 0 4.209 0.847 2.676 +8U9 H10 H10 H H 0 4.788 -0.351 -1.771 +8U9 H11 H11 H H 0 -5.408 2.366 -1.779 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8U9 C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +8U9 C14 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,1|C<4>,1|H<1>} +8U9 C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +8U9 C6 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +8U9 C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC[6a]){1|C<3>,2|H<1>} +8U9 C7 C(C[6a]C[6a]2)(O)2 +8U9 C8 C[6a](C[6a]C[6a]H)2(NHS){1|C<2>,1|C<3>,1|H<1>} +8U9 C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +8U9 C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|N<3>} +8U9 C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN){1|C<3>,1|H<1>,1|N<3>} +8U9 C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +8U9 N1 N(C[6a]C[6a]2)(SC[6a]OO)(H) +8U9 N2 N(CC[6a]) +8U9 C3 C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>} +8U9 C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +8U9 C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|Cl<1>,1|C<3>,1|H<1>} +8U9 C16 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|O<2>} +8U9 C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(Cl){1|C<3>,2|H<1>} +8U9 C18 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CF3){1|C<3>,1|H<1>,1|O<2>} +8U9 C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|Cl<1>,1|C<3>,1|H<1>} +8U9 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +8U9 C20 C(C[6a]C[6a]2)(N) +8U9 C21 C(C[6a]C[6a]2)(F)3 +8U9 F1 F(CC[6a]FF) +8U9 F2 F(CC[6a]FF) +8U9 F3 F(CC[6a]FF) +8U9 O1 O(CC[6a]O) +8U9 O2 O(CC[6a]O) +8U9 O3 O(SC[6a]NO) +8U9 O4 O(SC[6a]NO) +8U9 O5 O(C[6a]C[6a]2)2 +8U9 S1 S(C[6a]C[6a]2)(NC[6a]H)(O)2 +8U9 CL1 Cl(C[6a]C[6a]2) +8U9 H1 H(C[6a]C[6a]2) +8U9 H2 H(C[6a]C[6a]2) +8U9 H3 H(C[6a]C[6a]2) +8U9 H4 H(C[6a]C[6a]2) +8U9 H5 H(C[6a]C[6a]2) +8U9 H6 H(NC[6a]S) +8U9 H7 H(C[6a]C[6a]2) +8U9 H8 H(C[6a]C[6a]2) +8U9 H9 H(C[6a]C[6a]2) +8U9 H10 H(C[6a]C[6a]2) +8U9 H11 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8U9 N2 C20 TRIPLE n 1.149 0.0200 1.149 0.0200 -8U9 C12 C20 SINGLE n 1.438 0.0100 1.438 0.0100 -8U9 O4 S1 DOUBLE n 1.430 0.0100 1.430 0.0100 -8U9 C21 F1 SINGLE n 1.329 0.0183 1.329 0.0183 -8U9 C12 C13 DOUBLE y 1.399 0.0124 1.399 0.0124 -8U9 C11 C12 SINGLE y 1.402 0.0131 1.402 0.0131 -8U9 C8 C13 SINGLE y 1.394 0.0108 1.394 0.0108 -8U9 C17 CL1 SINGLE n 1.746 0.0134 1.746 0.0134 -8U9 C16 C17 SINGLE y 1.384 0.0100 1.384 0.0100 -8U9 C15 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 -8U9 C17 C18 DOUBLE y 1.392 0.0183 1.392 0.0183 -8U9 C14 C15 SINGLE y 1.377 0.0108 1.377 0.0108 -8U9 C18 C21 SINGLE n 1.500 0.0124 1.500 0.0124 -8U9 C18 C19 SINGLE y 1.392 0.0100 1.392 0.0100 -8U9 C14 C19 DOUBLE y 1.379 0.0100 1.379 0.0100 -8U9 C14 O5 SINGLE n 1.391 0.0100 1.391 0.0100 -8U9 C21 F3 SINGLE n 1.329 0.0183 1.329 0.0183 -8U9 C21 F2 SINGLE n 1.329 0.0183 1.329 0.0183 -8U9 C11 O5 SINGLE n 1.391 0.0127 1.391 0.0127 -8U9 O3 S1 DOUBLE n 1.430 0.0100 1.430 0.0100 -8U9 N1 S1 SINGLE n 1.627 0.0106 1.627 0.0106 -8U9 C6 S1 SINGLE n 1.757 0.0100 1.757 0.0100 -8U9 C11 C10 DOUBLE y 1.388 0.0123 1.388 0.0123 -8U9 C5 C6 SINGLE y 1.384 0.0100 1.384 0.0100 -8U9 C4 C5 DOUBLE y 1.382 0.0100 1.382 0.0100 -8U9 C8 N1 SINGLE n 1.420 0.0112 1.420 0.0112 -8U9 C8 C9 DOUBLE y 1.383 0.0100 1.383 0.0100 -8U9 C6 C1 DOUBLE y 1.384 0.0100 1.384 0.0100 -8U9 C4 C3 SINGLE y 1.387 0.0103 1.387 0.0103 -8U9 C9 C10 SINGLE y 1.381 0.0100 1.381 0.0100 -8U9 C1 C2 SINGLE y 1.382 0.0100 1.382 0.0100 -8U9 C3 C2 DOUBLE y 1.387 0.0103 1.387 0.0103 -8U9 C7 C3 SINGLE n 1.498 0.0200 1.498 0.0200 -8U9 C7 O1 DOUBLE n 1.244 0.0200 1.244 0.0200 -8U9 C7 O2 SINGLE n 1.244 0.0200 1.244 0.0200 -8U9 C4 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -8U9 C5 H2 SINGLE n 1.082 0.0130 0.937 0.0111 -8U9 C9 H3 SINGLE n 1.082 0.0130 0.942 0.0170 -8U9 C10 H4 SINGLE n 1.082 0.0130 0.942 0.0170 -8U9 C13 H5 SINGLE n 1.082 0.0130 0.942 0.0182 -8U9 N1 H6 SINGLE n 1.016 0.0100 0.863 0.0160 -8U9 C1 H7 SINGLE n 1.082 0.0130 0.937 0.0111 -8U9 C15 H8 SINGLE n 1.082 0.0130 0.942 0.0200 -8U9 C16 H9 SINGLE n 1.082 0.0130 0.939 0.0200 -8U9 C19 H10 SINGLE n 1.082 0.0130 0.947 0.0170 -8U9 C2 H11 SINGLE n 1.082 0.0130 0.941 0.0168 +8U9 N2 C20 TRIPLE n 1.143 0.0104 1.143 0.0104 +8U9 C12 C20 SINGLE n 1.436 0.0100 1.436 0.0100 +8U9 O4 S1 DOUBLE n 1.430 0.0100 1.430 0.0100 +8U9 C21 F1 SINGLE n 1.323 0.0200 1.323 0.0200 +8U9 C12 C13 DOUBLE y 1.390 0.0100 1.390 0.0100 +8U9 C11 C12 SINGLE y 1.390 0.0100 1.390 0.0100 +8U9 C8 C13 SINGLE y 1.390 0.0101 1.390 0.0101 +8U9 C17 CL1 SINGLE n 1.746 0.0128 1.746 0.0128 +8U9 C16 C17 SINGLE y 1.384 0.0100 1.384 0.0100 +8U9 C15 C16 DOUBLE y 1.386 0.0100 1.386 0.0100 +8U9 C17 C18 DOUBLE y 1.390 0.0145 1.390 0.0145 +8U9 C14 C15 SINGLE y 1.378 0.0128 1.378 0.0128 +8U9 C18 C21 SINGLE n 1.502 0.0102 1.502 0.0102 +8U9 C18 C19 SINGLE y 1.391 0.0138 1.391 0.0138 +8U9 C14 C19 DOUBLE y 1.378 0.0100 1.378 0.0100 +8U9 C14 O5 SINGLE n 1.392 0.0100 1.392 0.0100 +8U9 C21 F3 SINGLE n 1.323 0.0200 1.323 0.0200 +8U9 C21 F2 SINGLE n 1.323 0.0200 1.323 0.0200 +8U9 C11 O5 SINGLE n 1.390 0.0119 1.390 0.0119 +8U9 O3 S1 DOUBLE n 1.430 0.0100 1.430 0.0100 +8U9 N1 S1 SINGLE n 1.628 0.0112 1.628 0.0112 +8U9 C6 S1 SINGLE n 1.755 0.0113 1.755 0.0113 +8U9 C11 C10 DOUBLE y 1.383 0.0100 1.383 0.0100 +8U9 C5 C6 SINGLE y 1.385 0.0100 1.385 0.0100 +8U9 C4 C5 DOUBLE y 1.381 0.0100 1.381 0.0100 +8U9 C8 N1 SINGLE n 1.424 0.0133 1.424 0.0133 +8U9 C8 C9 DOUBLE y 1.384 0.0100 1.384 0.0100 +8U9 C6 C1 DOUBLE y 1.385 0.0100 1.385 0.0100 +8U9 C4 C3 SINGLE y 1.384 0.0100 1.384 0.0100 +8U9 C9 C10 SINGLE y 1.382 0.0107 1.382 0.0107 +8U9 C1 C2 SINGLE y 1.381 0.0100 1.381 0.0100 +8U9 C3 C2 DOUBLE y 1.384 0.0100 1.384 0.0100 +8U9 C7 C3 SINGLE n 1.507 0.0165 1.507 0.0165 +8U9 C7 O1 DOUBLE n 1.255 0.0175 1.255 0.0175 +8U9 C7 O2 SINGLE n 1.255 0.0175 1.255 0.0175 +8U9 C4 H1 SINGLE n 1.085 0.0150 0.942 0.0169 +8U9 C5 H2 SINGLE n 1.085 0.0150 0.937 0.0168 +8U9 C9 H3 SINGLE n 1.085 0.0150 0.942 0.0165 +8U9 C10 H4 SINGLE n 1.085 0.0150 0.937 0.0106 +8U9 C13 H5 SINGLE n 1.085 0.0150 0.941 0.0176 +8U9 N1 H6 SINGLE n 1.013 0.0120 0.856 0.0200 +8U9 C1 H7 SINGLE n 1.085 0.0150 0.937 0.0168 +8U9 C15 H8 SINGLE n 1.085 0.0150 0.941 0.0163 +8U9 C16 H9 SINGLE n 1.085 0.0150 0.938 0.0200 +8U9 C19 H10 SINGLE n 1.085 0.0150 0.947 0.0147 +8U9 C2 H11 SINGLE n 1.085 0.0150 0.942 0.0169 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -128,80 +178,81 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8U9 C5 C4 C3 120.699 1.50 -8U9 C5 C4 H1 119.436 1.50 -8U9 C3 C4 H1 119.865 1.50 -8U9 C15 C14 C19 121.307 1.50 -8U9 C15 C14 O5 119.839 3.00 -8U9 C19 C14 O5 118.853 3.00 -8U9 C6 C5 C4 119.497 1.50 -8U9 C6 C5 H2 120.204 1.50 -8U9 C4 C5 H2 120.299 1.50 -8U9 S1 C6 C5 119.784 1.50 -8U9 S1 C6 C1 119.784 1.50 -8U9 C5 C6 C1 120.431 1.50 -8U9 C12 C11 O5 119.439 2.02 -8U9 C12 C11 C10 119.787 1.50 -8U9 O5 C11 C10 120.774 2.24 -8U9 C3 C7 O1 117.791 1.50 -8U9 C3 C7 O2 117.791 1.50 -8U9 O1 C7 O2 124.418 1.50 -8U9 C13 C8 N1 119.771 1.99 -8U9 C13 C8 C9 120.121 1.50 -8U9 N1 C8 C9 120.108 2.56 -8U9 C8 C9 C10 120.335 1.50 -8U9 C8 C9 H3 119.875 1.50 -8U9 C10 C9 H3 119.789 1.50 -8U9 C11 C10 C9 120.135 1.50 -8U9 C11 C10 H4 120.041 1.50 -8U9 C9 C10 H4 119.824 1.50 -8U9 C20 C12 C13 120.611 1.50 -8U9 C20 C12 C11 119.964 1.50 -8U9 C13 C12 C11 119.425 1.50 -8U9 C12 C13 C8 120.197 1.50 -8U9 C12 C13 H5 119.926 1.50 -8U9 C8 C13 H5 119.877 1.50 -8U9 S1 N1 C8 124.789 3.00 -8U9 S1 N1 H6 117.438 1.95 -8U9 C8 N1 H6 117.772 1.74 -8U9 C4 C3 C2 119.176 1.50 -8U9 C4 C3 C7 120.412 1.50 -8U9 C2 C3 C7 120.412 1.50 -8U9 C6 C1 C2 119.497 1.50 -8U9 C6 C1 H7 120.204 1.50 -8U9 C2 C1 H7 120.299 1.50 -8U9 C16 C15 C14 119.499 1.50 -8U9 C16 C15 H8 119.981 1.50 -8U9 C14 C15 H8 120.519 1.50 -8U9 C17 C16 C15 119.884 1.50 -8U9 C17 C16 H9 120.032 1.50 -8U9 C15 C16 H9 120.083 1.50 -8U9 CL1 C17 C16 117.896 1.50 -8U9 CL1 C17 C18 121.940 1.50 -8U9 C16 C17 C18 120.164 1.50 -8U9 C17 C18 C21 122.175 1.50 -8U9 C17 C18 C19 117.950 1.50 -8U9 C21 C18 C19 119.875 1.50 -8U9 C18 C19 C14 121.195 1.50 -8U9 C18 C19 H10 118.916 1.50 -8U9 C14 C19 H10 119.889 1.50 -8U9 C1 C2 C3 120.699 1.50 -8U9 C1 C2 H11 119.436 1.50 -8U9 C3 C2 H11 119.865 1.50 -8U9 N2 C20 C12 177.968 1.50 -8U9 F1 C21 C18 112.730 1.50 -8U9 F1 C21 F3 105.974 1.50 -8U9 F1 C21 F2 105.974 1.50 -8U9 C18 C21 F3 112.730 1.50 -8U9 C18 C21 F2 112.730 1.50 -8U9 F3 C21 F2 105.974 1.50 -8U9 C14 O5 C11 118.432 1.52 -8U9 O4 S1 O3 119.445 1.50 -8U9 O4 S1 N1 106.760 2.22 -8U9 O4 S1 C6 108.260 1.50 -8U9 O3 S1 N1 106.760 2.22 -8U9 O3 S1 C6 108.260 1.50 -8U9 N1 S1 C6 106.694 1.50 +8U9 C5 C4 C3 120.601 1.50 +8U9 C5 C4 H1 119.457 1.50 +8U9 C3 C4 H1 119.942 1.50 +8U9 C15 C14 C19 121.342 1.50 +8U9 C15 C14 O5 119.496 3.00 +8U9 C19 C14 O5 119.163 3.00 +8U9 C6 C5 C4 119.446 1.50 +8U9 C6 C5 H2 120.219 1.50 +8U9 C4 C5 H2 120.336 1.50 +8U9 S1 C6 C5 119.738 1.50 +8U9 S1 C6 C1 119.738 1.50 +8U9 C5 C6 C1 120.523 1.50 +8U9 C12 C11 O5 118.049 2.11 +8U9 C12 C11 C10 119.932 1.50 +8U9 O5 C11 C10 122.020 3.00 +8U9 C3 C7 O1 117.818 1.93 +8U9 C3 C7 O2 117.818 1.93 +8U9 O1 C7 O2 124.364 2.43 +8U9 C13 C8 N1 119.725 3.00 +8U9 C13 C8 C9 120.188 1.50 +8U9 N1 C8 C9 120.087 3.00 +8U9 C8 C9 C10 120.313 1.50 +8U9 C8 C9 H3 119.894 1.50 +8U9 C10 C9 H3 119.793 1.50 +8U9 C11 C10 C9 120.102 1.50 +8U9 C11 C10 H4 119.969 1.50 +8U9 C9 C10 H4 119.929 1.50 +8U9 C20 C12 C13 120.253 1.50 +8U9 C20 C12 C11 120.032 1.50 +8U9 C13 C12 C11 119.715 1.50 +8U9 C12 C13 C8 119.750 2.36 +8U9 C12 C13 H5 120.130 1.50 +8U9 C8 C13 H5 120.119 1.50 +8U9 S1 N1 C8 125.772 3.00 +8U9 S1 N1 H6 116.144 3.00 +8U9 C8 N1 H6 118.084 3.00 +8U9 C4 C3 C2 119.384 1.50 +8U9 C4 C3 C7 120.308 1.50 +8U9 C2 C3 C7 120.308 1.50 +8U9 C6 C1 C2 119.446 1.50 +8U9 C6 C1 H7 120.219 1.50 +8U9 C2 C1 H7 120.336 1.50 +8U9 C16 C15 C14 119.416 1.50 +8U9 C16 C15 H8 120.090 1.50 +8U9 C14 C15 H8 120.494 1.50 +8U9 C17 C16 C15 119.776 1.50 +8U9 C17 C16 H9 120.084 1.50 +8U9 C15 C16 H9 120.140 1.50 +8U9 CL1 C17 C16 117.877 1.50 +8U9 CL1 C17 C18 121.792 1.50 +8U9 C16 C17 C18 120.332 1.50 +8U9 C17 C18 C21 122.176 1.50 +8U9 C17 C18 C19 117.941 1.50 +8U9 C21 C18 C19 119.883 1.79 +8U9 C18 C19 C14 121.194 1.50 +8U9 C18 C19 H10 118.857 1.50 +8U9 C14 C19 H10 119.949 1.50 +8U9 C1 C2 C3 120.601 1.50 +8U9 C1 C2 H11 119.457 1.50 +8U9 C3 C2 H11 119.942 1.50 +8U9 N2 C20 C12 180.000 3.00 +8U9 F1 C21 C18 112.555 1.50 +8U9 F1 C21 F3 105.767 3.00 +8U9 F1 C21 F2 105.767 3.00 +8U9 C18 C21 F3 112.555 1.50 +8U9 C18 C21 F2 112.555 1.50 +8U9 F3 C21 F2 105.767 3.00 +8U9 C14 O5 C11 118.589 2.42 +8U9 O4 S1 O3 119.362 1.50 +8U9 O4 S1 N1 106.816 3.00 +8U9 O4 S1 C6 108.386 1.50 +8U9 O3 S1 N1 106.816 3.00 +8U9 O3 S1 C6 108.386 1.50 +8U9 N1 S1 C6 106.770 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -212,32 +263,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8U9 const_71 C7 C3 C4 C5 180.000 10.0 2 -8U9 const_41 C3 C4 C5 C6 0.000 10.0 2 -8U9 sp2_sp3_8 C8 N1 S1 O4 120.000 10.0 6 -8U9 const_58 C1 C2 C3 C7 180.000 10.0 2 -8U9 const_53 C6 C1 C2 C3 0.000 10.0 2 -8U9 const_25 C14 C15 C16 C17 0.000 10.0 2 -8U9 const_30 C15 C16 C17 CL1 180.000 10.0 2 -8U9 const_36 CL1 C17 C18 C21 0.000 10.0 2 -8U9 const_39 C21 C18 C19 C14 180.000 10.0 2 -8U9 sp2_sp3_1 C17 C18 C21 F1 150.000 10.0 6 -8U9 const_23 O5 C14 C15 C16 180.000 10.0 2 -8U9 const_63 O5 C14 C19 C18 180.000 10.0 2 -8U9 sp2_sp2_1 C15 C14 O5 C11 180.000 5.0 2 -8U9 const_46 C4 C5 C6 S1 180.000 10.0 2 -8U9 const_50 C2 C1 C6 S1 180.000 10.0 2 -8U9 sp2_sp3_13 C5 C6 S1 O4 150.000 10.0 6 -8U9 sp2_sp2_3 C12 C11 O5 C14 180.000 5.0 2 -8U9 const_66 C9 C10 C11 O5 180.000 10.0 2 -8U9 const_sp2_sp2_4 O5 C11 C12 C20 0.000 5.0 2 -8U9 sp2_sp2_9 C4 C3 C7 O1 180.000 5.0 2 -8U9 const_10 C12 C13 C8 N1 180.000 10.0 2 -8U9 sp2_sp2_5 C13 C8 N1 S1 180.000 5.0 2 -8U9 const_15 N1 C8 C9 C10 180.000 10.0 2 -8U9 const_17 C11 C10 C9 C8 0.000 10.0 2 -8U9 const_sp2_sp2_7 C20 C12 C13 C8 180.000 5.0 2 -8U9 other_tor_1 N2 C20 C12 C13 90.000 10.0 1 +8U9 const_0 C7 C3 C4 C5 180.000 0.0 1 +8U9 const_1 C3 C4 C5 C6 0.000 0.0 1 +8U9 sp2_sp3_1 C8 N1 S1 O4 120.000 20.0 6 +8U9 const_2 C1 C2 C3 C7 180.000 0.0 1 +8U9 const_3 C6 C1 C2 C3 0.000 0.0 1 +8U9 const_4 C14 C15 C16 C17 0.000 0.0 1 +8U9 const_5 C15 C16 C17 CL1 180.000 0.0 1 +8U9 const_6 CL1 C17 C18 C21 0.000 0.0 1 +8U9 const_7 C21 C18 C19 C14 180.000 0.0 1 +8U9 sp2_sp3_2 C17 C18 C21 F1 150.000 20.0 6 +8U9 const_8 O5 C14 C15 C16 180.000 0.0 1 +8U9 const_9 O5 C14 C19 C18 180.000 0.0 1 +8U9 sp2_sp2_1 C15 C14 O5 C11 180.000 5.0 2 +8U9 const_10 C4 C5 C6 S1 180.000 0.0 1 +8U9 const_11 C2 C1 C6 S1 180.000 0.0 1 +8U9 sp2_sp3_3 C5 C6 S1 O4 150.000 20.0 6 +8U9 sp2_sp2_2 C12 C11 O5 C14 180.000 5.0 2 +8U9 const_12 C9 C10 C11 O5 180.000 0.0 1 +8U9 const_13 O5 C11 C12 C20 0.000 0.0 1 +8U9 sp2_sp2_3 C4 C3 C7 O1 180.000 5.0 2 +8U9 const_14 C12 C13 C8 N1 180.000 0.0 1 +8U9 sp2_sp2_4 C13 C8 N1 S1 180.000 5.0 2 +8U9 const_15 N1 C8 C9 C10 180.000 0.0 1 +8U9 const_16 C11 C10 C9 C8 0.000 0.0 1 +8U9 const_17 C20 C12 C13 C8 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -246,75 +297,102 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8U9 chir_1 C21 F1 F3 F2 both -8U9 chir_2 S1 O4 O3 N1 both +8U9 chir_1 C21 F1 F3 F2 both +8U9 chir_2 S1 O4 O3 N1 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8U9 plan-1 C1 0.020 -8U9 plan-1 C2 0.020 -8U9 plan-1 C3 0.020 -8U9 plan-1 C4 0.020 -8U9 plan-1 C5 0.020 -8U9 plan-1 C6 0.020 -8U9 plan-1 C7 0.020 -8U9 plan-1 H1 0.020 -8U9 plan-1 H11 0.020 -8U9 plan-1 H2 0.020 -8U9 plan-1 H7 0.020 -8U9 plan-1 S1 0.020 -8U9 plan-2 C10 0.020 -8U9 plan-2 C11 0.020 -8U9 plan-2 C12 0.020 -8U9 plan-2 C13 0.020 -8U9 plan-2 C20 0.020 -8U9 plan-2 C8 0.020 -8U9 plan-2 C9 0.020 -8U9 plan-2 H3 0.020 -8U9 plan-2 H4 0.020 -8U9 plan-2 H5 0.020 -8U9 plan-2 N1 0.020 -8U9 plan-2 O5 0.020 -8U9 plan-3 C14 0.020 -8U9 plan-3 C15 0.020 -8U9 plan-3 C16 0.020 -8U9 plan-3 C17 0.020 -8U9 plan-3 C18 0.020 -8U9 plan-3 C19 0.020 -8U9 plan-3 C21 0.020 -8U9 plan-3 CL1 0.020 -8U9 plan-3 H10 0.020 -8U9 plan-3 H8 0.020 -8U9 plan-3 H9 0.020 -8U9 plan-3 O5 0.020 -8U9 plan-4 C3 0.020 -8U9 plan-4 C7 0.020 -8U9 plan-4 O1 0.020 -8U9 plan-4 O2 0.020 -8U9 plan-5 C8 0.020 -8U9 plan-5 H6 0.020 -8U9 plan-5 N1 0.020 -8U9 plan-5 S1 0.020 +8U9 plan-1 C1 0.020 +8U9 plan-1 C2 0.020 +8U9 plan-1 C3 0.020 +8U9 plan-1 C4 0.020 +8U9 plan-1 C5 0.020 +8U9 plan-1 C6 0.020 +8U9 plan-1 C7 0.020 +8U9 plan-1 H1 0.020 +8U9 plan-1 H11 0.020 +8U9 plan-1 H2 0.020 +8U9 plan-1 H7 0.020 +8U9 plan-1 S1 0.020 +8U9 plan-2 C10 0.020 +8U9 plan-2 C11 0.020 +8U9 plan-2 C12 0.020 +8U9 plan-2 C13 0.020 +8U9 plan-2 C20 0.020 +8U9 plan-2 C8 0.020 +8U9 plan-2 C9 0.020 +8U9 plan-2 H3 0.020 +8U9 plan-2 H4 0.020 +8U9 plan-2 H5 0.020 +8U9 plan-2 N1 0.020 +8U9 plan-2 O5 0.020 +8U9 plan-3 C14 0.020 +8U9 plan-3 C15 0.020 +8U9 plan-3 C16 0.020 +8U9 plan-3 C17 0.020 +8U9 plan-3 C18 0.020 +8U9 plan-3 C19 0.020 +8U9 plan-3 C21 0.020 +8U9 plan-3 CL1 0.020 +8U9 plan-3 H10 0.020 +8U9 plan-3 H8 0.020 +8U9 plan-3 H9 0.020 +8U9 plan-3 O5 0.020 +8U9 plan-4 C3 0.020 +8U9 plan-4 C7 0.020 +8U9 plan-4 O1 0.020 +8U9 plan-4 O2 0.020 +8U9 plan-5 C8 0.020 +8U9 plan-5 H6 0.020 +8U9 plan-5 N1 0.020 +8U9 plan-5 S1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8U9 ring-1 C4 YES +8U9 ring-1 C5 YES +8U9 ring-1 C6 YES +8U9 ring-1 C3 YES +8U9 ring-1 C1 YES +8U9 ring-1 C2 YES +8U9 ring-2 C11 YES +8U9 ring-2 C8 YES +8U9 ring-2 C9 YES +8U9 ring-2 C10 YES +8U9 ring-2 C12 YES +8U9 ring-2 C13 YES +8U9 ring-3 C14 YES +8U9 ring-3 C15 YES +8U9 ring-3 C16 YES +8U9 ring-3 C17 YES +8U9 ring-3 C18 YES +8U9 ring-3 C19 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8U9 InChI InChI 1.03 InChI=1S/C21H12ClF3N2O5S/c22-18-7-4-15(10-17(18)21(23,24)25)32-19-8-3-14(9-13(19)11-26)27-33(30,31)16-5-1-12(2-6-16)20(28)29/h1-10,27H,(H,28,29) -8U9 InChIKey InChI 1.03 DJDKMQCYTRHYFU-UHFFFAOYSA-N -8U9 SMILES_CANONICAL CACTVS 3.385 OC(=O)c1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc(Cl)c(c3)C(F)(F)F)c(c2)C#N -8U9 SMILES CACTVS 3.385 OC(=O)c1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc(Cl)c(c3)C(F)(F)F)c(c2)C#N -8U9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc(ccc1C(=O)O)S(=O)(=O)Nc2ccc(c(c2)C#N)Oc3ccc(c(c3)C(F)(F)F)Cl -8U9 SMILES "OpenEye OEToolkits" 2.0.6 c1cc(ccc1C(=O)O)S(=O)(=O)Nc2ccc(c(c2)C#N)Oc3ccc(c(c3)C(F)(F)F)Cl +8U9 InChI InChI 1.03 "InChI=1S/C21H12ClF3N2O5S/c22-18-7-4-15(10-17(18)21(23,24)25)32-19-8-3-14(9-13(19)11-26)27-33(30,31)16-5-1-12(2-6-16)20(28)29/h1-10,27H,(H,28,29)" +8U9 InChIKey InChI 1.03 DJDKMQCYTRHYFU-UHFFFAOYSA-N +8U9 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc(Cl)c(c3)C(F)(F)F)c(c2)C#N" +8U9 SMILES CACTVS 3.385 "OC(=O)c1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc(Cl)c(c3)C(F)(F)F)c(c2)C#N" +8U9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(=O)O)S(=O)(=O)Nc2ccc(c(c2)C#N)Oc3ccc(c(c3)C(F)(F)F)Cl" +8U9 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(=O)O)S(=O)(=O)Nc2ccc(c(c2)C#N)Oc3ccc(c(c3)C(F)(F)F)Cl" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8U9 acedrg 243 "dictionary generator" -8U9 acedrg_database 11 "data source" -8U9 rdkit 2017.03.2 "Chemoinformatics tool" -8U9 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8U9 acedrg 326 "dictionary generator" +8U9 acedrg_database 12 "data source" +8U9 rdkit 2023.03.3 "Chemoinformatics tool" +8U9 servalcat 0.4.120 'optimization tool' diff --git a/8/8UC.cif b/8/8UC.cif index 2b9ff4df4..aa782e750 100644 --- a/8/8UC.cif +++ b/8/8UC.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,133 +7,190 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8UC 8UC "(3~{S})-6'-azanyl-7-fluoranyl-2,2,3'-trimethyl-5-pyridin-4-yl-spiro[1~{H}-indene-3,4'-2~{H}-pyrano[2,3-c]pyrazole]-5'-carbonitrile" NON-POLYMER 50 30 . -# +8UC 8UC "(3~{S})-6'-azanyl-7-fluoranyl-2,2,3'-trimethyl-5-pyridin-4-yl-spiro[1~{H}-indene-3,4'-2~{H}-pyrano[2,3-c]pyrazole]-5'-carbonitrile" NON-POLYMER 50 30 . + data_comp_8UC -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8UC C2 C CR6 0 131.260 -12.304 97.292 -8UC C3 C CR6 0 131.730 -13.552 97.605 -8UC C4 C CT 0 131.500 -14.797 96.705 -8UC C5 C CR56 0 131.225 -14.277 95.293 -8UC C6 C CR56 0 130.804 -12.966 95.130 -8UC N9 N NSP 0 133.050 -13.851 99.788 -8UC C10 C CR5 0 131.307 -14.810 94.024 -8UC N12 N NRD5 0 130.624 -12.676 93.858 -8UC C13 C CH3 0 131.686 -16.157 93.514 -8UC C17 C CR56 0 132.517 -16.785 97.571 -8UC C19 C CR6 0 134.967 -16.480 96.275 -8UC C35 C CR16 0 134.736 -17.574 97.111 -8UC C38 C CH2 0 131.142 -16.730 98.178 -8UC C41 C CR6 0 136.278 -16.319 95.589 -8UC F29 F F 0 133.329 -18.794 98.560 -8UC C18 C CR6 0 133.519 -17.727 97.761 -8UC C14 C CT 0 130.364 -15.760 97.274 -8UC C30 C CH3 0 129.600 -16.588 96.234 -8UC C15 C CH3 0 129.297 -15.038 98.112 -8UC C46 C CR16 0 137.474 -16.500 96.261 -8UC C45 C CR16 0 138.674 -16.337 95.590 -8UC N44 N NRD6 0 138.759 -16.002 94.300 -8UC C43 C CR16 0 137.603 -15.824 93.656 -8UC C42 C CR16 0 136.362 -15.969 94.252 -8UC C20 C CR16 0 133.950 -15.522 96.097 -8UC C16 C CR56 0 132.736 -15.684 96.748 -8UC C8 C CSP 0 132.436 -13.716 98.826 -8UC N7 N NH2 0 131.360 -11.177 98.011 -8UC N11 N NR5 0 130.932 -13.823 93.189 -8UC O1 O O2 0 130.602 -12.046 96.120 -8UC H2 H H 0 132.019 -16.718 94.227 -8UC H3 H H 0 132.375 -16.065 92.840 -8UC H4 H H 0 130.913 -16.582 93.115 -8UC H5 H H 0 135.414 -18.216 97.237 -8UC H6 H H 0 131.185 -16.399 99.102 -8UC H7 H H 0 130.727 -17.620 98.188 -8UC H8 H H 0 130.222 -17.099 95.697 -8UC H9 H H 0 129.067 -16.005 95.668 -8UC H10 H H 0 129.001 -17.209 96.680 -8UC H11 H H 0 129.678 -14.718 98.946 -8UC H12 H H 0 128.576 -15.650 98.333 -8UC H13 H H 0 128.934 -14.290 97.612 -8UC H14 H H 0 137.476 -16.739 97.179 -8UC H15 H H 0 139.478 -16.468 96.068 -8UC H16 H H 0 137.637 -15.586 92.742 -8UC H17 H H 0 135.574 -15.829 93.744 -8UC H18 H H 0 134.096 -14.781 95.535 -8UC H19 H H 0 131.031 -10.434 97.702 -8UC H20 H H 0 131.748 -11.184 98.786 -8UC H1 H H 0 130.884 -13.882 92.296 +8UC C2 C1 C CR6 0 131.046 -12.377 97.360 +8UC C3 C2 C CR6 0 131.736 -13.555 97.579 +8UC C4 C3 C CT 0 131.473 -14.813 96.696 +8UC C5 C4 C CR56 0 131.158 -14.260 95.279 +8UC C6 C5 C CR56 0 130.702 -12.954 95.137 +8UC N9 N1 N NSP 0 133.373 -13.639 99.554 +8UC C10 C6 C CR5 0 131.204 -14.719 93.969 +8UC N12 N2 N N20 0 130.446 -12.584 93.900 +8UC C13 C7 C CH3 0 131.595 -16.017 93.355 +8UC C17 C8 C CR56 0 132.547 -16.715 97.688 +8UC C19 C9 C CR6 0 134.970 -16.485 96.312 +8UC C35 C10 C CR16 0 134.747 -17.523 97.222 +8UC C38 C11 C CH2 0 131.188 -16.630 98.321 +8UC C41 C12 C CR6 0 136.255 -16.404 95.541 +8UC F29 F1 F F 0 133.402 -18.629 98.811 +8UC C18 C13 C CR6 0 133.559 -17.627 97.918 +8UC C14 C14 C CT 0 130.347 -15.830 97.280 +8UC C30 C15 C CH3 0 129.699 -16.833 96.295 +8UC C15 C16 C CH3 0 129.162 -15.150 98.013 +8UC C46 C17 C CR16 0 137.473 -16.743 96.108 +8UC C45 C18 C CR16 0 138.640 -16.629 95.380 +8UC N44 N3 N N20 0 138.695 -16.167 94.135 +8UC C43 C19 C CR16 0 137.533 -15.811 93.597 +8UC C42 C20 C CR16 0 136.323 -15.885 94.258 +8UC C20 C21 C CR16 0 133.912 -15.584 96.073 +8UC C16 C22 C CR56 0 132.715 -15.702 96.767 +8UC C8 C23 C CSP 0 132.643 -13.601 98.674 +8UC N7 N4 N NH2 0 130.879 -11.349 98.207 +8UC N11 N5 N NH1 0 130.779 -13.698 93.198 +8UC O1 O1 O O 0 130.489 -12.056 96.150 +8UC H2 H2 H H 0 132.035 -16.573 94.011 +8UC H3 H3 H H 0 132.197 -15.856 92.616 +8UC H4 H4 H H 0 130.805 -16.471 93.030 +8UC H5 H5 H H 0 135.429 -18.150 97.388 +8UC H6 H6 H H 0 130.810 -17.535 98.482 +8UC H7 H7 H H 0 131.240 -16.150 99.190 +8UC H8 H8 H H 0 129.127 -17.461 96.776 +8UC H9 H9 H H 0 130.395 -17.333 95.832 +8UC H10 H10 H H 0 129.164 -16.353 95.636 +8UC H11 H11 H H 0 128.659 -14.601 97.384 +8UC H12 H12 H H 0 129.493 -14.584 98.733 +8UC H13 H13 H H 0 128.569 -15.824 98.394 +8UC H14 H14 H H 0 137.510 -17.082 96.989 +8UC H15 H15 H H 0 139.449 -16.890 95.790 +8UC H16 H16 H H 0 137.539 -15.479 92.713 +8UC H17 H17 H H 0 135.535 -15.628 93.805 +8UC H18 H18 H H 0 134.024 -14.880 95.456 +8UC H19 H19 H H 0 130.488 -10.616 97.938 +8UC H20 H20 H H 0 131.140 -11.414 99.036 +8UC H1 H1 H H 0 130.704 -13.715 92.325 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8UC C2 C[6](C[6]C[5,6]C)(O[6]C[5a,6])(NHH){1|C<4>,1|N<2>,2|C<3>} +8UC C3 C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[6]O[6]N)(CN){3|C<4>,4|C<3>} +8UC C4 C[5,6](C[5,6a]C[5,6a]C[6a])(C[5a,6]C[5a,6]C[5a])(C[5]C[5]CC)(C[6]C[6]C){1|C<4>,1|N<2>,1|O<2>,2|C<3>,2|N<3>,3|H<1>} +8UC C5 C[5a,6](C[5,6]C[5,6a]C[5]C[6])(C[5a,6]N[5a]O[6])(C[5a]N[5a]C){1|C<2>,1|H<1>,3|C<3>,3|C<4>} +8UC C6 C[5a,6](C[5a,6]C[5,6]C[5a])(N[5a]N[5a])(O[6]C[6]){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +8UC N9 N(CC[6]) +8UC C10 C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]N[5a]H)(CH3){1|C<4>,1|O<2>,2|C<3>} +8UC N12 N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H){1|C<3>,2|C<4>} +8UC C13 C(C[5a]C[5a,6]N[5a])(H)3 +8UC C17 C[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[6a]F)(C[5]C[5]HH){2|C<4>,2|H<1>,3|C<3>} +8UC C19 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,1|F<1>,2|H<1>,3|C<3>} +8UC C35 C[6a](C[6a]C[5,6a]F)(C[6a]C[6a]2)(H){1|C<4>,1|H<1>,3|C<3>} +8UC C38 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]CC)(H)2{1|F<1>,4|C<3>} +8UC C41 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|N<2>,2|C<3>,4|H<1>} +8UC F29 F(C[6a]C[5,6a]C[6a]) +8UC C18 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(F){2|C<3>,2|C<4>,2|H<1>} +8UC C14 C[5](C[5,6]C[5,6a]C[5a,6]C[6])(C[5]C[5,6a]HH)(CH3)2{1|C<2>,5|C<3>} +8UC C30 C(C[5]C[5,6]C[5]C)(H)3 +8UC C15 C(C[5]C[5,6]C[5]C)(H)3 +8UC C46 C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +8UC C45 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +8UC N44 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +8UC C43 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +8UC C42 C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +8UC C20 C[6a](C[5,6a]C[5,6a]C[5,6])(C[6a]C[6a]2)(H){1|H<1>,2|C<4>,5|C<3>} +8UC C16 C[5,6a](C[5,6]C[5a,6]C[5]C[6])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<2>,1|F<1>,2|C<4>,2|H<1>,5|C<3>} +8UC C8 C(C[6]C[5,6]C[6])(N) +8UC N7 N(C[6]C[6]O[6])(H)2 +8UC N11 N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<4>,1|O<2>} +8UC O1 O[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]N){1|C<2>,1|C<3>,1|C<4>,1|N<3>} +8UC H2 H(CC[5a]HH) +8UC H3 H(CC[5a]HH) +8UC H4 H(CC[5a]HH) +8UC H5 H(C[6a]C[6a]2) +8UC H6 H(C[5]C[5,6a]C[5]H) +8UC H7 H(C[5]C[5,6a]C[5]H) +8UC H8 H(CC[5]HH) +8UC H9 H(CC[5]HH) +8UC H10 H(CC[5]HH) +8UC H11 H(CC[5]HH) +8UC H12 H(CC[5]HH) +8UC H13 H(CC[5]HH) +8UC H14 H(C[6a]C[6a]2) +8UC H15 H(C[6a]C[6a]N[6a]) +8UC H16 H(C[6a]C[6a]N[6a]) +8UC H17 H(C[6a]C[6a]2) +8UC H18 H(C[6a]C[5,6a]C[6a]) +8UC H19 H(NC[6]H) +8UC H20 H(NC[6]H) +8UC H1 H(N[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8UC N12 N11 SINGLE y 1.361 0.0100 1.361 0.0100 -8UC C10 N11 SINGLE y 1.348 0.0100 1.348 0.0100 -8UC N44 C43 DOUBLE y 1.332 0.0107 1.332 0.0107 -8UC C43 C42 SINGLE y 1.381 0.0100 1.381 0.0100 -8UC C10 C13 SINGLE n 1.488 0.0100 1.488 0.0100 -8UC C6 N12 DOUBLE y 1.314 0.0100 1.314 0.0100 -8UC C45 N44 SINGLE y 1.332 0.0107 1.332 0.0107 -8UC C5 C10 DOUBLE y 1.380 0.0100 1.380 0.0100 -8UC C41 C42 DOUBLE y 1.379 0.0100 1.379 0.0100 -8UC C5 C6 SINGLE y 1.388 0.0100 1.388 0.0100 -8UC C6 O1 SINGLE n 1.368 0.0100 1.368 0.0100 -8UC C46 C45 DOUBLE y 1.381 0.0100 1.381 0.0100 -8UC C4 C5 SINGLE n 1.520 0.0129 1.520 0.0129 -8UC C41 C46 SINGLE y 1.379 0.0100 1.379 0.0100 -8UC C19 C41 SINGLE n 1.487 0.0100 1.487 0.0100 -8UC C19 C20 SINGLE y 1.403 0.0100 1.403 0.0100 -8UC C20 C16 DOUBLE y 1.383 0.0100 1.383 0.0100 -8UC C14 C30 SINGLE n 1.529 0.0112 1.529 0.0112 -8UC C2 O1 SINGLE n 1.364 0.0100 1.364 0.0100 -8UC C19 C35 DOUBLE y 1.391 0.0104 1.391 0.0104 -8UC C4 C16 SINGLE n 1.520 0.0129 1.520 0.0129 -8UC C4 C14 SINGLE n 1.552 0.0194 1.552 0.0194 -8UC C3 C4 SINGLE n 1.510 0.0191 1.510 0.0191 -8UC C17 C16 SINGLE y 1.388 0.0100 1.388 0.0100 -8UC C35 C18 SINGLE y 1.382 0.0131 1.382 0.0131 -8UC C14 C15 SINGLE n 1.529 0.0112 1.529 0.0112 -8UC C38 C14 SINGLE n 1.536 0.0100 1.536 0.0100 -8UC C2 C3 DOUBLE n 1.358 0.0100 1.358 0.0100 -8UC C2 N7 SINGLE n 1.336 0.0100 1.336 0.0100 -8UC C17 C18 DOUBLE y 1.385 0.0102 1.385 0.0102 -8UC C17 C38 SINGLE n 1.505 0.0100 1.505 0.0100 -8UC C3 C8 SINGLE n 1.417 0.0100 1.417 0.0100 -8UC F29 C18 SINGLE n 1.346 0.0115 1.346 0.0115 -8UC N9 C8 TRIPLE n 1.149 0.0200 1.149 0.0200 -8UC C13 H2 SINGLE n 1.089 0.0100 0.968 0.0120 -8UC C13 H3 SINGLE n 1.089 0.0100 0.968 0.0120 -8UC C13 H4 SINGLE n 1.089 0.0100 0.968 0.0120 -8UC C35 H5 SINGLE n 1.082 0.0130 0.942 0.0177 -8UC C38 H6 SINGLE n 1.089 0.0100 0.982 0.0165 -8UC C38 H7 SINGLE n 1.089 0.0100 0.982 0.0165 -8UC C30 H8 SINGLE n 1.089 0.0100 0.971 0.0169 -8UC C30 H9 SINGLE n 1.089 0.0100 0.971 0.0169 -8UC C30 H10 SINGLE n 1.089 0.0100 0.971 0.0169 -8UC C15 H11 SINGLE n 1.089 0.0100 0.971 0.0169 -8UC C15 H12 SINGLE n 1.089 0.0100 0.971 0.0169 -8UC C15 H13 SINGLE n 1.089 0.0100 0.971 0.0169 -8UC C46 H14 SINGLE n 1.082 0.0130 0.948 0.0200 -8UC C45 H15 SINGLE n 1.082 0.0130 0.945 0.0200 -8UC C43 H16 SINGLE n 1.082 0.0130 0.945 0.0200 -8UC C42 H17 SINGLE n 1.082 0.0130 0.948 0.0200 -8UC C20 H18 SINGLE n 1.082 0.0130 0.942 0.0200 -8UC N7 H19 SINGLE n 1.016 0.0100 0.868 0.0193 -8UC N7 H20 SINGLE n 1.016 0.0100 0.868 0.0193 -8UC N11 H1 SINGLE n 1.016 0.0100 0.896 0.0200 +8UC N12 N11 SINGLE y 1.361 0.0100 1.361 0.0100 +8UC C10 N11 SINGLE y 1.349 0.0100 1.349 0.0100 +8UC N44 C43 DOUBLE y 1.332 0.0124 1.332 0.0124 +8UC C43 C42 SINGLE y 1.381 0.0109 1.381 0.0109 +8UC C10 C13 SINGLE n 1.486 0.0100 1.486 0.0100 +8UC C6 N12 DOUBLE y 1.317 0.0100 1.317 0.0100 +8UC C45 N44 SINGLE y 1.332 0.0124 1.332 0.0124 +8UC C5 C10 DOUBLE y 1.381 0.0100 1.381 0.0100 +8UC C41 C42 DOUBLE y 1.379 0.0100 1.379 0.0100 +8UC C5 C6 SINGLE y 1.386 0.0100 1.386 0.0100 +8UC C6 O1 SINGLE n 1.369 0.0100 1.369 0.0100 +8UC C46 C45 DOUBLE y 1.381 0.0109 1.381 0.0109 +8UC C4 C5 SINGLE n 1.524 0.0147 1.524 0.0147 +8UC C41 C46 SINGLE y 1.379 0.0100 1.379 0.0100 +8UC C19 C41 SINGLE n 1.487 0.0100 1.487 0.0100 +8UC C19 C20 SINGLE y 1.403 0.0100 1.403 0.0100 +8UC C20 C16 DOUBLE y 1.387 0.0130 1.387 0.0130 +8UC C14 C30 SINGLE n 1.531 0.0119 1.531 0.0119 +8UC C2 O1 SINGLE n 1.366 0.0200 1.366 0.0200 +8UC C19 C35 DOUBLE y 1.391 0.0112 1.391 0.0112 +8UC C4 C16 SINGLE n 1.522 0.0100 1.522 0.0100 +8UC C4 C14 SINGLE n 1.553 0.0200 1.553 0.0200 +8UC C3 C4 SINGLE n 1.515 0.0177 1.515 0.0177 +8UC C17 C16 SINGLE y 1.379 0.0100 1.379 0.0100 +8UC C35 C18 SINGLE y 1.381 0.0135 1.381 0.0135 +8UC C14 C15 SINGLE n 1.531 0.0119 1.531 0.0119 +8UC C38 C14 SINGLE n 1.540 0.0185 1.540 0.0185 +8UC C2 C3 DOUBLE n 1.358 0.0200 1.358 0.0200 +8UC C2 N7 SINGLE n 1.338 0.0100 1.338 0.0100 +8UC C17 C18 DOUBLE y 1.385 0.0120 1.385 0.0120 +8UC C17 C38 SINGLE n 1.502 0.0100 1.502 0.0100 +8UC C3 C8 SINGLE n 1.418 0.0102 1.418 0.0102 +8UC F29 C18 SINGLE n 1.351 0.0102 1.351 0.0102 +8UC N9 C8 TRIPLE n 1.144 0.0144 1.144 0.0144 +8UC C13 H2 SINGLE n 1.092 0.0100 0.967 0.0110 +8UC C13 H3 SINGLE n 1.092 0.0100 0.967 0.0110 +8UC C13 H4 SINGLE n 1.092 0.0100 0.967 0.0110 +8UC C35 H5 SINGLE n 1.085 0.0150 0.942 0.0173 +8UC C38 H6 SINGLE n 1.092 0.0100 0.992 0.0188 +8UC C38 H7 SINGLE n 1.092 0.0100 0.992 0.0188 +8UC C30 H8 SINGLE n 1.092 0.0100 0.974 0.0132 +8UC C30 H9 SINGLE n 1.092 0.0100 0.974 0.0132 +8UC C30 H10 SINGLE n 1.092 0.0100 0.974 0.0132 +8UC C15 H11 SINGLE n 1.092 0.0100 0.974 0.0132 +8UC C15 H12 SINGLE n 1.092 0.0100 0.974 0.0132 +8UC C15 H13 SINGLE n 1.092 0.0100 0.974 0.0132 +8UC C46 H14 SINGLE n 1.085 0.0150 0.946 0.0200 +8UC C45 H15 SINGLE n 1.085 0.0150 0.944 0.0200 +8UC C43 H16 SINGLE n 1.085 0.0150 0.944 0.0200 +8UC C42 H17 SINGLE n 1.085 0.0150 0.946 0.0200 +8UC C20 H18 SINGLE n 1.085 0.0150 0.943 0.0143 +8UC N7 H19 SINGLE n 1.013 0.0120 0.872 0.0200 +8UC N7 H20 SINGLE n 1.013 0.0120 0.872 0.0200 +8UC N11 H1 SINGLE n 1.013 0.0120 0.877 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -142,100 +198,101 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8UC O1 C2 C3 122.139 1.50 -8UC O1 C2 N7 110.494 1.50 -8UC C3 C2 N7 127.366 1.50 -8UC C4 C3 C2 122.173 3.00 -8UC C4 C3 C8 119.120 1.50 -8UC C2 C3 C8 118.706 1.50 -8UC C5 C4 C16 113.598 1.50 -8UC C5 C4 C14 115.378 2.90 -8UC C5 C4 C3 109.592 3.00 -8UC C16 C4 C14 101.516 3.00 -8UC C16 C4 C3 112.082 3.00 -8UC C14 C4 C3 112.868 3.00 -8UC C10 C5 C6 107.665 1.55 -8UC C10 C5 C4 130.548 2.36 -8UC C6 C5 C4 121.787 2.27 -8UC N12 C6 C5 109.011 2.33 -8UC N12 C6 O1 121.580 1.50 -8UC C5 C6 O1 129.409 1.70 -8UC N11 C10 C13 121.416 1.50 -8UC N11 C10 C5 107.310 1.50 -8UC C13 C10 C5 131.274 1.50 -8UC N11 N12 C6 103.788 1.50 -8UC C10 C13 H2 111.161 2.84 -8UC C10 C13 H3 111.161 2.84 -8UC C10 C13 H4 111.161 2.84 -8UC H2 C13 H3 109.368 1.50 -8UC H2 C13 H4 109.368 1.50 -8UC H3 C13 H4 109.368 1.50 -8UC C16 C17 C18 120.437 1.50 -8UC C16 C17 C38 109.709 1.50 -8UC C18 C17 C38 129.854 2.80 -8UC C41 C19 C20 120.274 1.50 -8UC C41 C19 C35 120.376 1.53 -8UC C20 C19 C35 119.350 1.50 -8UC C19 C35 C18 120.479 1.50 -8UC C19 C35 H5 119.699 1.50 -8UC C18 C35 H5 119.823 1.73 -8UC C14 C38 C17 103.577 1.50 -8UC C14 C38 H6 110.997 1.50 -8UC C14 C38 H7 110.997 1.50 -8UC C17 C38 H6 111.158 1.50 -8UC C17 C38 H7 111.158 1.50 -8UC H6 C38 H7 108.769 1.50 -8UC C42 C41 C46 116.585 1.50 -8UC C42 C41 C19 121.708 1.50 -8UC C46 C41 C19 121.708 1.50 -8UC C35 C18 C17 119.417 1.50 -8UC C35 C18 F29 119.330 1.50 -8UC C17 C18 F29 121.253 1.50 -8UC C30 C14 C4 116.119 3.00 -8UC C30 C14 C15 109.132 1.50 -8UC C30 C14 C38 110.506 1.58 -8UC C4 C14 C15 116.119 3.00 -8UC C4 C14 C38 104.052 1.50 -8UC C15 C14 C38 110.506 1.58 -8UC C14 C30 H8 109.816 1.50 -8UC C14 C30 H9 109.816 1.50 -8UC C14 C30 H10 109.816 1.50 -8UC H8 C30 H9 109.445 3.00 -8UC H8 C30 H10 109.445 3.00 -8UC H9 C30 H10 109.445 3.00 -8UC C14 C15 H11 109.816 1.50 -8UC C14 C15 H12 109.816 1.50 -8UC C14 C15 H13 109.816 1.50 -8UC H11 C15 H12 109.445 3.00 -8UC H11 C15 H13 109.445 3.00 -8UC H12 C15 H13 109.445 3.00 -8UC C45 C46 C41 119.674 1.50 -8UC C45 C46 H14 119.966 1.50 -8UC C41 C46 H14 120.360 1.50 -8UC N44 C45 C46 123.770 1.50 -8UC N44 C45 H15 117.887 1.50 -8UC C46 C45 H15 118.343 1.50 -8UC C43 N44 C45 116.528 1.50 -8UC N44 C43 C42 123.770 1.50 -8UC N44 C43 H16 117.887 1.50 -8UC C42 C43 H16 118.343 1.50 -8UC C43 C42 C41 119.674 1.50 -8UC C43 C42 H17 119.966 1.50 -8UC C41 C42 H17 120.360 1.50 -8UC C19 C20 C16 119.231 1.50 -8UC C19 C20 H18 120.119 1.50 -8UC C16 C20 H18 120.650 1.50 -8UC C20 C16 C4 129.947 1.71 -8UC C20 C16 C17 121.086 1.50 -8UC C4 C16 C17 108.967 1.66 -8UC C3 C8 N9 177.512 1.74 -8UC C2 N7 H19 119.949 1.50 -8UC C2 N7 H20 119.949 1.50 -8UC H19 N7 H20 120.102 1.63 -8UC N12 N11 C10 112.225 1.50 -8UC N12 N11 H1 122.060 2.50 -8UC C10 N11 H1 125.715 2.09 -8UC C6 O1 C2 115.727 1.50 +8UC O1 C2 C3 123.773 2.11 +8UC O1 C2 N7 109.615 3.00 +8UC C3 C2 N7 126.612 1.50 +8UC C4 C3 C2 122.165 3.00 +8UC C4 C3 C8 119.169 2.31 +8UC C2 C3 C8 118.666 1.50 +8UC C5 C4 C16 114.885 3.00 +8UC C5 C4 C14 114.691 3.00 +8UC C5 C4 C3 107.919 3.00 +8UC C16 C4 C14 101.300 3.00 +8UC C16 C4 C3 111.899 3.00 +8UC C14 C4 C3 112.427 3.00 +8UC C10 C5 C6 104.464 1.50 +8UC C10 C5 C4 132.523 3.00 +8UC C6 C5 C4 123.014 3.00 +8UC N12 C6 C5 114.289 1.50 +8UC N12 C6 O1 119.592 1.50 +8UC C5 C6 O1 126.119 1.50 +8UC N11 C10 C13 122.073 1.50 +8UC N11 C10 C5 106.126 1.50 +8UC C13 C10 C5 131.801 1.50 +8UC N11 N12 C6 101.695 1.50 +8UC C10 C13 H2 109.967 2.64 +8UC C10 C13 H3 109.967 2.64 +8UC C10 C13 H4 109.967 2.64 +8UC H2 C13 H3 109.401 1.50 +8UC H2 C13 H4 109.401 1.50 +8UC H3 C13 H4 109.401 1.50 +8UC C16 C17 C18 120.575 1.50 +8UC C16 C17 C38 109.747 1.50 +8UC C18 C17 C38 129.679 3.00 +8UC C41 C19 C20 120.537 1.50 +8UC C41 C19 C35 120.276 3.00 +8UC C20 C19 C35 119.187 1.50 +8UC C19 C35 C18 120.431 1.50 +8UC C19 C35 H5 119.478 1.50 +8UC C18 C35 H5 120.091 1.71 +8UC C14 C38 C17 103.821 1.50 +8UC C14 C38 H6 110.828 1.50 +8UC C14 C38 H7 110.828 1.50 +8UC C17 C38 H6 111.091 1.50 +8UC C17 C38 H7 111.091 1.50 +8UC H6 C38 H7 108.848 1.50 +8UC C42 C41 C46 116.652 1.51 +8UC C42 C41 C19 121.674 1.50 +8UC C46 C41 C19 121.674 1.50 +8UC C35 C18 C17 119.380 1.50 +8UC C35 C18 F29 119.454 1.72 +8UC C17 C18 F29 121.166 2.01 +8UC C30 C14 C4 115.715 3.00 +8UC C30 C14 C15 108.469 1.85 +8UC C30 C14 C38 110.695 2.29 +8UC C4 C14 C15 115.715 3.00 +8UC C4 C14 C38 104.071 2.36 +8UC C15 C14 C38 110.695 2.29 +8UC C14 C30 H8 109.668 1.50 +8UC C14 C30 H9 109.668 1.50 +8UC C14 C30 H10 109.668 1.50 +8UC H8 C30 H9 109.397 1.56 +8UC H8 C30 H10 109.397 1.56 +8UC H9 C30 H10 109.397 1.56 +8UC C14 C15 H11 109.668 1.50 +8UC C14 C15 H12 109.668 1.50 +8UC C14 C15 H13 109.668 1.50 +8UC H11 C15 H12 109.397 1.56 +8UC H11 C15 H13 109.397 1.56 +8UC H12 C15 H13 109.397 1.56 +8UC C45 C46 C41 119.648 1.50 +8UC C45 C46 H14 120.042 1.50 +8UC C41 C46 H14 120.311 1.50 +8UC N44 C45 C46 123.691 1.50 +8UC N44 C45 H15 117.991 1.50 +8UC C46 C45 H15 118.318 1.65 +8UC C43 N44 C45 116.670 2.24 +8UC N44 C43 C42 123.691 1.50 +8UC N44 C43 H16 117.991 1.50 +8UC C42 C43 H16 118.318 1.65 +8UC C43 C42 C41 119.648 1.50 +8UC C43 C42 H17 120.042 1.50 +8UC C41 C42 H17 120.311 1.50 +8UC C19 C20 C16 119.486 1.80 +8UC C19 C20 H18 119.999 1.50 +8UC C16 C20 H18 120.515 1.50 +8UC C20 C16 C4 129.202 2.19 +8UC C20 C16 C17 120.941 1.50 +8UC C4 C16 C17 109.857 1.50 +8UC C3 C8 N9 180.000 3.00 +8UC C2 N7 H19 119.903 1.50 +8UC C2 N7 H20 119.903 1.50 +8UC H19 N7 H20 120.195 3.00 +8UC N12 N11 C10 113.427 1.50 +8UC N12 N11 H1 120.800 3.00 +8UC C10 N11 H1 125.773 3.00 +8UC C6 O1 C2 115.332 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -246,38 +303,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8UC sp2_sp2_12 N7 C2 C3 C8 0.000 5.0 2 -8UC sp2_sp2_15 O1 C2 N7 H19 0.000 5.0 2 -8UC sp2_sp2_2 N7 C2 O1 C6 180.000 5.0 2 -8UC const_27 C41 C19 C35 C18 180.000 10.0 2 -8UC sp2_sp2_5 C20 C19 C41 C42 180.000 5.0 2 -8UC const_23 C41 C19 C20 C16 180.000 10.0 2 -8UC const_31 F29 C18 C35 C19 180.000 10.0 2 -8UC sp3_sp3_4 C30 C14 C38 C17 180.000 10.0 3 -8UC const_53 C42 C41 C46 C45 0.000 10.0 2 -8UC const_37 C46 C41 C42 C43 0.000 10.0 2 -8UC sp3_sp3_16 C15 C14 C30 H8 -60.000 10.0 3 -8UC sp3_sp3_34 C30 C14 C15 H11 -60.000 10.0 3 -8UC const_49 N44 C45 C46 C41 0.000 10.0 2 -8UC sp2_sp3_22 C8 C3 C4 C5 180.000 10.0 6 -8UC other_tor_1 N9 C8 C3 C4 90.000 10.0 1 -8UC const_47 C46 C45 N44 C43 0.000 10.0 2 -8UC const_45 C42 C43 N44 C45 0.000 10.0 2 -8UC const_41 C41 C42 C43 N44 0.000 10.0 2 -8UC const_19 C4 C16 C20 C19 180.000 10.0 2 -8UC sp3_sp3_26 C30 C14 C4 C5 60.000 10.0 3 -8UC sp2_sp3_5 C20 C16 C4 C5 -60.000 10.0 6 -8UC sp2_sp3_17 C10 C5 C4 C16 -60.000 10.0 6 -8UC const_33 C10 C5 C6 N12 0.000 10.0 2 -8UC const_sp2_sp2_3 C13 C10 C5 C6 180.000 5.0 2 -8UC sp2_sp2_4 N12 C6 O1 C2 180.000 5.0 2 -8UC const_11 C5 C6 N12 N11 0.000 10.0 2 -8UC const_sp2_sp2_7 C13 C10 N11 N12 180.000 5.0 2 -8UC sp2_sp3_25 N11 C10 C13 H2 150.000 10.0 6 -8UC const_sp2_sp2_9 C10 N11 N12 C6 0.000 5.0 2 -8UC sp2_sp3_7 C16 C17 C38 C14 0.000 10.0 6 -8UC const_58 C16 C17 C18 F29 180.000 10.0 2 -8UC const_13 C20 C16 C17 C18 0.000 10.0 2 +8UC sp2_sp2_1 N7 C2 C3 C8 0.000 5.0 1 +8UC sp2_sp2_2 O1 C2 N7 H19 0.000 5.0 2 +8UC sp2_sp2_3 N7 C2 O1 C6 180.000 5.0 1 +8UC const_0 C41 C19 C35 C18 180.000 0.0 1 +8UC sp2_sp2_4 C20 C19 C41 C42 180.000 5.0 2 +8UC const_1 C41 C19 C20 C16 180.000 0.0 1 +8UC const_2 F29 C18 C35 C19 180.000 0.0 1 +8UC sp3_sp3_1 C30 C14 C38 C17 180.000 10.0 3 +8UC const_3 C42 C41 C46 C45 0.000 0.0 1 +8UC const_4 C46 C41 C42 C43 0.000 0.0 1 +8UC sp3_sp3_2 C15 C14 C30 H8 -60.000 10.0 3 +8UC sp3_sp3_3 C30 C14 C15 H11 -60.000 10.0 3 +8UC const_5 N44 C45 C46 C41 0.000 0.0 1 +8UC sp2_sp3_1 C8 C3 C4 C5 180.000 20.0 6 +8UC const_6 C46 C45 N44 C43 0.000 0.0 1 +8UC const_7 C42 C43 N44 C45 0.000 0.0 1 +8UC const_8 C41 C42 C43 N44 0.000 0.0 1 +8UC const_9 C4 C16 C20 C19 180.000 0.0 1 +8UC sp3_sp3_4 C30 C14 C4 C5 60.000 10.0 3 +8UC sp2_sp3_2 C20 C16 C4 C5 -60.000 20.0 6 +8UC sp2_sp3_3 C10 C5 C4 C16 -60.000 20.0 6 +8UC const_10 C10 C5 C6 N12 0.000 0.0 1 +8UC const_11 C13 C10 C5 C6 180.000 0.0 1 +8UC sp2_sp2_5 N12 C6 O1 C2 180.000 5.0 1 +8UC const_12 C5 C6 N12 N11 0.000 0.0 1 +8UC const_13 C13 C10 N11 N12 180.000 0.0 1 +8UC sp2_sp3_4 N11 C10 C13 H2 150.000 20.0 6 +8UC const_14 C10 N11 N12 C6 0.000 0.0 1 +8UC sp2_sp3_5 C16 C17 C38 C14 0.000 20.0 6 +8UC const_15 C16 C17 C18 F29 180.000 0.0 1 +8UC const_16 C20 C16 C17 C18 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -286,75 +343,112 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8UC chir_1 C4 C5 C3 C16 positive -8UC chir_2 C14 C4 C38 C30 both +8UC chir_1 C4 C5 C3 C16 positive +8UC chir_2 C14 C4 C38 C30 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8UC plan-1 C16 0.020 -8UC plan-1 C17 0.020 -8UC plan-1 C18 0.020 -8UC plan-1 C19 0.020 -8UC plan-1 C20 0.020 -8UC plan-1 C35 0.020 -8UC plan-1 C38 0.020 -8UC plan-1 C4 0.020 -8UC plan-1 C41 0.020 -8UC plan-1 F29 0.020 -8UC plan-1 H18 0.020 -8UC plan-1 H5 0.020 -8UC plan-2 C19 0.020 -8UC plan-2 C41 0.020 -8UC plan-2 C42 0.020 -8UC plan-2 C43 0.020 -8UC plan-2 C45 0.020 -8UC plan-2 C46 0.020 -8UC plan-2 H14 0.020 -8UC plan-2 H15 0.020 -8UC plan-2 H16 0.020 -8UC plan-2 H17 0.020 -8UC plan-2 N44 0.020 -8UC plan-3 C10 0.020 -8UC plan-3 C13 0.020 -8UC plan-3 C4 0.020 -8UC plan-3 C5 0.020 -8UC plan-3 C6 0.020 -8UC plan-3 H1 0.020 -8UC plan-3 N11 0.020 -8UC plan-3 N12 0.020 -8UC plan-3 O1 0.020 -8UC plan-4 C2 0.020 -8UC plan-4 C3 0.020 -8UC plan-4 N7 0.020 -8UC plan-4 O1 0.020 -8UC plan-5 C2 0.020 -8UC plan-5 C3 0.020 -8UC plan-5 C4 0.020 -8UC plan-5 C8 0.020 -8UC plan-6 C2 0.020 -8UC plan-6 H19 0.020 -8UC plan-6 H20 0.020 -8UC plan-6 N7 0.020 +8UC plan-1 C16 0.020 +8UC plan-1 C17 0.020 +8UC plan-1 C18 0.020 +8UC plan-1 C19 0.020 +8UC plan-1 C20 0.020 +8UC plan-1 C35 0.020 +8UC plan-1 C38 0.020 +8UC plan-1 C4 0.020 +8UC plan-1 C41 0.020 +8UC plan-1 F29 0.020 +8UC plan-1 H18 0.020 +8UC plan-1 H5 0.020 +8UC plan-2 C19 0.020 +8UC plan-2 C41 0.020 +8UC plan-2 C42 0.020 +8UC plan-2 C43 0.020 +8UC plan-2 C45 0.020 +8UC plan-2 C46 0.020 +8UC plan-2 H14 0.020 +8UC plan-2 H15 0.020 +8UC plan-2 H16 0.020 +8UC plan-2 H17 0.020 +8UC plan-2 N44 0.020 +8UC plan-3 C10 0.020 +8UC plan-3 C13 0.020 +8UC plan-3 C4 0.020 +8UC plan-3 C5 0.020 +8UC plan-3 C6 0.020 +8UC plan-3 H1 0.020 +8UC plan-3 N11 0.020 +8UC plan-3 N12 0.020 +8UC plan-3 O1 0.020 +8UC plan-4 C2 0.020 +8UC plan-4 C3 0.020 +8UC plan-4 N7 0.020 +8UC plan-4 O1 0.020 +8UC plan-5 C2 0.020 +8UC plan-5 C3 0.020 +8UC plan-5 C4 0.020 +8UC plan-5 C8 0.020 +8UC plan-6 C2 0.020 +8UC plan-6 H19 0.020 +8UC plan-6 H20 0.020 +8UC plan-6 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8UC ring-1 C2 NO +8UC ring-1 C3 NO +8UC ring-1 C4 NO +8UC ring-1 C5 NO +8UC ring-1 C6 NO +8UC ring-1 O1 NO +8UC ring-2 C17 YES +8UC ring-2 C19 YES +8UC ring-2 C35 YES +8UC ring-2 C18 YES +8UC ring-2 C20 YES +8UC ring-2 C16 YES +8UC ring-3 C4 NO +8UC ring-3 C17 NO +8UC ring-3 C38 NO +8UC ring-3 C14 NO +8UC ring-3 C16 NO +8UC ring-4 C41 YES +8UC ring-4 C46 YES +8UC ring-4 C45 YES +8UC ring-4 N44 YES +8UC ring-4 C43 YES +8UC ring-4 C42 YES +8UC ring-5 C5 YES +8UC ring-5 C6 YES +8UC ring-5 C10 YES +8UC ring-5 N12 YES +8UC ring-5 N11 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8UC InChI InChI 1.03 InChI=1S/C23H20FN5O/c1-12-19-21(29-28-12)30-20(26)17(11-25)23(19)16-8-14(13-4-6-27-7-5-13)9-18(24)15(16)10-22(23,2)3/h4-9H,10,26H2,1-3H3,(H,28,29)/t23-/m1/s1 -8UC InChIKey InChI 1.03 QSHPRVNBDFMPTJ-HSZRJFAPSA-N -8UC SMILES_CANONICAL CACTVS 3.385 Cc1[nH]nc2OC(=C(C#N)[C@]3(c4cc(cc(F)c4CC3(C)C)c5ccncc5)c12)N -8UC SMILES CACTVS 3.385 Cc1[nH]nc2OC(=C(C#N)[C]3(c4cc(cc(F)c4CC3(C)C)c5ccncc5)c12)N -8UC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1c2c(n[nH]1)OC(=C([C@]23c4cc(cc(c4CC3(C)C)F)c5ccncc5)C#N)N -8UC SMILES "OpenEye OEToolkits" 2.0.6 Cc1c2c(n[nH]1)OC(=C(C23c4cc(cc(c4CC3(C)C)F)c5ccncc5)C#N)N +8UC InChI InChI 1.03 "InChI=1S/C23H20FN5O/c1-12-19-21(29-28-12)30-20(26)17(11-25)23(19)16-8-14(13-4-6-27-7-5-13)9-18(24)15(16)10-22(23,2)3/h4-9H,10,26H2,1-3H3,(H,28,29)/t23-/m1/s1" +8UC InChIKey InChI 1.03 QSHPRVNBDFMPTJ-HSZRJFAPSA-N +8UC SMILES_CANONICAL CACTVS 3.385 "Cc1[nH]nc2OC(=C(C#N)[C@]3(c4cc(cc(F)c4CC3(C)C)c5ccncc5)c12)N" +8UC SMILES CACTVS 3.385 "Cc1[nH]nc2OC(=C(C#N)[C]3(c4cc(cc(F)c4CC3(C)C)c5ccncc5)c12)N" +8UC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C([C@]23c4cc(cc(c4CC3(C)C)F)c5ccncc5)C#N)N" +8UC SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C(C23c4cc(cc(c4CC3(C)C)F)c5ccncc5)C#N)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8UC acedrg 243 "dictionary generator" -8UC acedrg_database 11 "data source" -8UC rdkit 2017.03.2 "Chemoinformatics tool" -8UC refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8UC acedrg 326 "dictionary generator" +8UC acedrg_database 12 "data source" +8UC rdkit 2023.03.3 "Chemoinformatics tool" +8UC servalcat 0.4.120 'optimization tool' diff --git a/8/8UF.cif b/8/8UF.cif index 3dd724bc3..b5b15ab2b 100644 --- a/8/8UF.cif +++ b/8/8UF.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,155 +7,223 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8UF 8UF "2-[1-[(3~{S})-6'-azanyl-5'-cyano-7-fluoranyl-2,2,3'-trimethyl-spiro[1~{H}-indene-3,4'-2~{H}-pyrano[2,3-c]pyrazole]-5-yl]piperidin-4-yl]ethanoic acid" NON-POLYMER 61 34 . -# +8UF 8UF "2-[1-[(3~{S})-6'-azanyl-5'-cyano-7-fluoranyl-2,2,3'-trimethyl-spiro[1~{H}-indene-3,4'-2~{H}-pyrano[2,3-c]pyrazole]-5-yl]piperidin-4-yl]ethanoic acid" NON-POLYMER 61 34 . + data_comp_8UF -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8UF C2 C CR6 0 80.711 17.018 96.088 -8UF C3 C CR6 0 80.906 15.748 96.562 -8UF C4 C CT 0 80.418 14.477 95.810 -8UF C5 C CR56 0 80.254 14.868 94.340 -8UF C6 C CR56 0 80.113 16.207 94.014 -8UF N7 N NH2 0 81.059 18.178 96.662 -8UF C8 C CSP 0 81.570 15.592 97.808 -8UF C10 C CR5 0 80.218 14.180 93.144 -8UF C13 C CH3 0 80.305 12.733 92.804 -8UF C15 C CH3 0 78.218 13.025 95.509 -8UF C16 C CR56 0 81.430 13.355 95.993 -8UF C17 C CR56 0 80.986 12.451 96.956 -8UF C18 C CR6 0 81.754 11.342 97.293 -8UF C20 C CR16 0 82.641 13.157 95.349 -8UF O54 O OC -1 89.749 13.061 92.174 -8UF C52 C C 0 88.843 13.892 92.387 -8UF O53 O O 0 88.439 14.719 91.545 -8UF C51 C CH2 0 88.191 13.894 93.759 -8UF C38 C CH1 0 87.195 12.760 94.006 -8UF C37 C CH2 0 86.939 12.563 95.501 -8UF C36 C CH2 0 85.890 11.503 95.770 -8UF C39 C CH2 0 85.873 13.004 93.277 -8UF C40 C CH2 0 84.845 11.929 93.580 -8UF N35 N NR6 0 84.633 11.820 95.045 -8UF C19 C CR6 0 83.406 12.031 95.678 -8UF C41 C CR16 0 82.959 11.129 96.655 -8UF F29 F F 0 81.340 10.465 98.226 -8UF C44 C CH2 0 79.665 12.893 97.523 -8UF C14 C CT 0 79.105 13.845 96.454 -8UF C30 C CH3 0 78.186 14.876 97.126 -8UF N9 N NSP 0 82.150 15.463 98.791 -8UF N11 N NR5 0 80.054 15.116 92.191 -8UF N12 N NRD5 0 79.994 16.374 92.713 -8UF O1 O O2 0 80.111 17.262 94.883 -8UF H1 H H 0 80.893 18.930 96.258 -8UF H2 H H 0 81.448 18.186 97.437 -8UF H3 H H 0 80.568 12.210 93.573 -8UF H4 H H 0 80.957 12.605 92.100 -8UF H5 H H 0 79.442 12.422 92.493 -8UF H6 H H 0 78.744 12.336 95.078 -8UF H7 H H 0 77.814 13.605 94.844 -8UF H8 H H 0 77.506 12.596 96.011 -8UF H9 H H 0 82.932 13.768 94.694 -8UF H11 H H 0 87.723 14.746 93.879 -8UF H12 H H 0 88.897 13.837 94.435 -8UF H13 H H 0 87.598 11.925 93.648 -8UF H14 H H 0 87.777 12.308 95.934 -8UF H15 H H 0 86.650 13.412 95.887 -8UF H16 H H 0 85.715 11.457 96.734 -8UF H17 H H 0 86.223 10.629 95.475 -8UF H18 H H 0 86.041 13.030 92.315 -8UF H19 H H 0 85.520 13.875 93.542 -8UF H20 H H 0 85.161 11.068 93.234 -8UF H21 H H 0 83.999 12.148 93.136 -8UF H22 H H 0 83.482 10.377 96.879 -8UF H23 H H 0 79.793 13.354 98.380 -8UF H24 H H 0 79.070 12.125 97.668 -8UF H25 H H 0 78.598 15.224 97.933 -8UF H26 H H 0 77.345 14.460 97.377 -8UF H27 H H 0 78.007 15.607 96.512 -8UF H28 H H 0 79.991 14.962 91.310 +8UF C2 C1 C CR6 0 80.429 17.040 96.217 +8UF C3 C2 C CR6 0 80.804 15.770 96.620 +8UF C4 C3 C CT 0 80.270 14.503 95.896 +8UF C5 C4 C CR56 0 80.031 14.919 94.418 +8UF C6 C5 C CR56 0 79.891 16.263 94.093 +8UF N7 N1 N NH2 0 80.536 18.189 96.904 +8UF C8 C6 C CSP 0 81.633 15.647 97.768 +8UF C10 C7 C CR5 0 79.922 14.287 93.185 +8UF C13 C8 C CH3 0 79.974 12.862 92.757 +8UF C15 C9 C CH3 0 78.016 12.985 95.767 +8UF C16 C10 C CR56 0 81.330 13.410 96.020 +8UF C17 C11 C CR56 0 80.988 12.489 96.989 +8UF C18 C12 C CR6 0 81.818 11.421 97.271 +8UF C20 C13 C CR16 0 82.522 13.275 95.314 +8UF O54 O1 O OC -1 90.041 12.486 92.022 +8UF C52 C14 C C 0 89.284 13.443 92.324 +8UF O53 O2 O O 0 89.002 14.388 91.545 +8UF C51 C15 C CH2 0 88.670 13.454 93.714 +8UF C38 C16 C CH1 0 87.382 12.614 93.835 +8UF C37 C17 C CH2 0 87.118 12.132 95.269 +8UF C36 C18 C CH2 0 85.841 11.305 95.389 +8UF C39 C19 C CH2 0 86.132 13.343 93.319 +8UF C40 C20 C CH2 0 84.875 12.486 93.432 +8UF N35 N2 N NH0 0 84.649 12.006 94.827 +8UF C19 C21 C CR6 0 83.399 12.213 95.592 +8UF C41 C22 C CR16 0 82.995 11.263 96.569 +8UF F29 F1 F F 0 81.486 10.515 98.217 +8UF C44 C23 C CH2 0 79.685 12.845 97.643 +8UF C14 C24 C CT 0 78.991 13.814 96.635 +8UF C30 C25 C CH3 0 78.093 14.795 97.434 +8UF N9 N3 N NSP 0 82.301 15.549 98.692 +8UF N11 N4 N NH1 0 79.715 15.263 92.279 +8UF N12 N5 N N20 0 79.680 16.510 92.818 +8UF O1 O3 O O 0 79.933 17.316 94.968 +8UF H1 H1 H H 0 80.323 18.948 96.528 +8UF H2 H2 H H 0 80.801 18.183 97.733 +8UF H3 H3 H H 0 80.499 12.346 93.383 +8UF H4 H4 H H 0 80.376 12.803 91.879 +8UF H5 H5 H H 0 79.077 12.503 92.721 +8UF H6 H6 H H 0 77.336 12.562 96.326 +8UF H7 H7 H H 0 78.508 12.290 95.296 +8UF H8 H8 H H 0 77.579 13.562 95.114 +8UF H9 H9 H H 0 82.738 13.927 94.657 +8UF H11 H11 H H 0 88.489 14.387 93.965 +8UF H12 H12 H H 0 89.349 13.104 94.333 +8UF H13 H13 H H 0 87.515 11.806 93.267 +8UF H14 H14 H H 0 87.055 12.907 95.865 +8UF H15 H15 H H 0 87.876 11.588 95.566 +8UF H16 H16 H H 0 85.695 11.105 96.342 +8UF H17 H17 H H 0 85.965 10.446 94.919 +8UF H18 H18 H H 0 86.269 13.589 92.381 +8UF H19 H19 H H 0 86.006 14.170 93.829 +8UF H20 H20 H H 0 84.960 11.708 92.832 +8UF H21 H21 H H 0 84.103 13.011 93.122 +8UF H22 H22 H H 0 83.545 10.529 96.770 +8UF H23 H23 H H 0 79.137 12.031 97.806 +8UF H24 H24 H H 0 79.849 13.289 98.517 +8UF H25 H25 H H 0 77.697 15.446 96.826 +8UF H26 H26 H H 0 78.621 15.266 98.103 +8UF H27 H27 H H 0 77.380 14.308 97.888 +8UF H28 H28 H H 0 79.604 15.146 91.417 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8UF C2 C[6](C[6]C[5,6]C)(O[6]C[5a,6])(NHH){1|C<4>,1|N<2>,2|C<3>} +8UF C3 C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[6]O[6]N)(CN){3|C<4>,4|C<3>} +8UF C4 C[5,6](C[5,6a]C[5,6a]C[6a])(C[5a,6]C[5a,6]C[5a])(C[5]C[5]CC)(C[6]C[6]C){1|C<4>,1|N<2>,1|O<2>,2|C<3>,2|N<3>,3|H<1>} +8UF C5 C[5a,6](C[5,6]C[5,6a]C[5]C[6])(C[5a,6]N[5a]O[6])(C[5a]N[5a]C){1|C<2>,1|H<1>,3|C<3>,3|C<4>} +8UF C6 C[5a,6](C[5a,6]C[5,6]C[5a])(N[5a]N[5a])(O[6]C[6]){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +8UF N7 N(C[6]C[6]O[6])(H)2 +8UF C8 C(C[6]C[5,6]C[6])(N) +8UF C10 C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]N[5a]H)(CH3){1|C<4>,1|O<2>,2|C<3>} +8UF C13 C(C[5a]C[5a,6]N[5a])(H)3 +8UF C15 C(C[5]C[5,6]C[5]C)(H)3 +8UF C16 C[5,6a](C[5,6]C[5a,6]C[5]C[6])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<2>,1|F<1>,1|N<3>,2|C<4>,2|H<1>,4|C<3>} +8UF C17 C[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[6a]F)(C[5]C[5]HH){2|C<4>,2|H<1>,3|C<3>} +8UF C18 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(F){1|C<3>,1|N<3>,2|C<4>,2|H<1>} +8UF C20 C[6a](C[5,6a]C[5,6a]C[5,6])(C[6a]C[6a]N[6])(H){1|H<1>,3|C<3>,4|C<4>} +8UF O54 O(CCO) +8UF C52 C(CC[6]HH)(O)2 +8UF O53 O(CCO) +8UF C51 C(C[6]C[6]2H)(COO)(H)2 +8UF C38 C[6](C[6]C[6]HH)2(CCHH)(H){1|N<3>,4|H<1>} +8UF C37 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +8UF C36 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{2|C<3>,2|C<4>,3|H<1>} +8UF C39 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +8UF C40 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{2|C<3>,2|C<4>,3|H<1>} +8UF N35 N[6](C[6a]C[6a]2)(C[6]C[6]HH)2{1|C<4>,2|C<3>,6|H<1>} +8UF C19 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(N[6]C[6]2){1|C<3>,1|F<1>,3|C<4>,4|H<1>} +8UF C41 C[6a](C[6a]C[6a]N[6])(C[6a]C[5,6a]F)(H){1|C<3>,1|H<1>,3|C<4>} +8UF F29 F(C[6a]C[5,6a]C[6a]) +8UF C44 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]CC)(H)2{1|F<1>,4|C<3>} +8UF C14 C[5](C[5,6]C[5,6a]C[5a,6]C[6])(C[5]C[5,6a]HH)(CH3)2{1|C<2>,5|C<3>} +8UF C30 C(C[5]C[5,6]C[5]C)(H)3 +8UF N9 N(CC[6]) +8UF N11 N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<4>,1|O<2>} +8UF N12 N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H){1|C<3>,2|C<4>} +8UF O1 O[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]N){1|C<2>,1|C<3>,1|C<4>,1|N<3>} +8UF H1 H(NC[6]H) +8UF H2 H(NC[6]H) +8UF H3 H(CC[5a]HH) +8UF H4 H(CC[5a]HH) +8UF H5 H(CC[5a]HH) +8UF H6 H(CC[5]HH) +8UF H7 H(CC[5]HH) +8UF H8 H(CC[5]HH) +8UF H9 H(C[6a]C[5,6a]C[6a]) +8UF H11 H(CC[6]CH) +8UF H12 H(CC[6]CH) +8UF H13 H(C[6]C[6]2C) +8UF H14 H(C[6]C[6]2H) +8UF H15 H(C[6]C[6]2H) +8UF H16 H(C[6]C[6]N[6]H) +8UF H17 H(C[6]C[6]N[6]H) +8UF H18 H(C[6]C[6]2H) +8UF H19 H(C[6]C[6]2H) +8UF H20 H(C[6]C[6]N[6]H) +8UF H21 H(C[6]C[6]N[6]H) +8UF H22 H(C[6a]C[6a]2) +8UF H23 H(C[5]C[5,6a]C[5]H) +8UF H24 H(C[5]C[5,6a]C[5]H) +8UF H25 H(CC[5]HH) +8UF H26 H(CC[5]HH) +8UF H27 H(CC[5]HH) +8UF H28 H(N[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8UF C52 O53 DOUBLE n 1.247 0.0187 1.247 0.0187 -8UF O54 C52 SINGLE n 1.247 0.0187 1.247 0.0187 -8UF C52 C51 SINGLE n 1.519 0.0108 1.519 0.0108 -8UF C10 N11 SINGLE y 1.348 0.0100 1.348 0.0100 -8UF N11 N12 SINGLE y 1.361 0.0100 1.361 0.0100 -8UF C51 C38 SINGLE n 1.529 0.0100 1.529 0.0100 -8UF C10 C13 SINGLE n 1.488 0.0100 1.488 0.0100 -8UF C38 C39 SINGLE n 1.526 0.0100 1.526 0.0100 -8UF C39 C40 SINGLE n 1.512 0.0167 1.512 0.0167 -8UF C5 C10 DOUBLE y 1.380 0.0100 1.380 0.0100 -8UF C6 N12 DOUBLE y 1.314 0.0100 1.314 0.0100 -8UF C38 C37 SINGLE n 1.526 0.0100 1.526 0.0100 -8UF C40 N35 SINGLE n 1.475 0.0200 1.475 0.0200 -8UF C5 C6 SINGLE y 1.388 0.0100 1.388 0.0100 -8UF C6 O1 SINGLE n 1.368 0.0100 1.368 0.0100 -8UF C4 C5 SINGLE n 1.520 0.0129 1.520 0.0129 -8UF C37 C36 SINGLE n 1.512 0.0167 1.512 0.0167 -8UF N35 C19 SINGLE n 1.384 0.0200 1.384 0.0200 -8UF C36 N35 SINGLE n 1.475 0.0200 1.475 0.0200 -8UF C15 C14 SINGLE n 1.529 0.0112 1.529 0.0112 -8UF C20 C19 DOUBLE y 1.396 0.0120 1.396 0.0120 -8UF C16 C20 SINGLE y 1.382 0.0100 1.382 0.0100 -8UF C19 C41 SINGLE y 1.396 0.0142 1.396 0.0142 -8UF C2 O1 SINGLE n 1.364 0.0100 1.364 0.0100 -8UF C4 C16 SINGLE n 1.520 0.0129 1.520 0.0129 -8UF C16 C17 DOUBLE y 1.388 0.0100 1.388 0.0100 -8UF C4 C14 SINGLE n 1.552 0.0194 1.552 0.0194 -8UF C3 C4 SINGLE n 1.510 0.0191 1.510 0.0191 -8UF C18 C41 DOUBLE y 1.376 0.0100 1.376 0.0100 -8UF C14 C30 SINGLE n 1.529 0.0112 1.529 0.0112 -8UF C44 C14 SINGLE n 1.536 0.0100 1.536 0.0100 -8UF C17 C18 SINGLE y 1.385 0.0102 1.385 0.0102 -8UF C17 C44 SINGLE n 1.505 0.0100 1.505 0.0100 -8UF C18 F29 SINGLE n 1.346 0.0115 1.346 0.0115 -8UF C2 C3 DOUBLE n 1.358 0.0100 1.358 0.0100 -8UF C2 N7 SINGLE n 1.336 0.0100 1.336 0.0100 -8UF C3 C8 SINGLE n 1.417 0.0100 1.417 0.0100 -8UF C8 N9 TRIPLE n 1.149 0.0200 1.149 0.0200 -8UF N7 H1 SINGLE n 1.016 0.0100 0.868 0.0193 -8UF N7 H2 SINGLE n 1.016 0.0100 0.868 0.0193 -8UF C13 H3 SINGLE n 1.089 0.0100 0.968 0.0120 -8UF C13 H4 SINGLE n 1.089 0.0100 0.968 0.0120 -8UF C13 H5 SINGLE n 1.089 0.0100 0.968 0.0120 -8UF C15 H6 SINGLE n 1.089 0.0100 0.971 0.0169 -8UF C15 H7 SINGLE n 1.089 0.0100 0.971 0.0169 -8UF C15 H8 SINGLE n 1.089 0.0100 0.971 0.0169 -8UF C20 H9 SINGLE n 1.082 0.0130 0.942 0.0171 -8UF C51 H11 SINGLE n 1.089 0.0100 0.979 0.0200 -8UF C51 H12 SINGLE n 1.089 0.0100 0.979 0.0200 -8UF C38 H13 SINGLE n 1.089 0.0100 0.994 0.0117 -8UF C37 H14 SINGLE n 1.089 0.0100 0.977 0.0102 -8UF C37 H15 SINGLE n 1.089 0.0100 0.977 0.0102 -8UF C36 H16 SINGLE n 1.089 0.0100 0.981 0.0110 -8UF C36 H17 SINGLE n 1.089 0.0100 0.981 0.0110 -8UF C39 H18 SINGLE n 1.089 0.0100 0.977 0.0102 -8UF C39 H19 SINGLE n 1.089 0.0100 0.977 0.0102 -8UF C40 H20 SINGLE n 1.089 0.0100 0.981 0.0110 -8UF C40 H21 SINGLE n 1.089 0.0100 0.981 0.0110 -8UF C41 H22 SINGLE n 1.082 0.0130 0.943 0.0168 -8UF C44 H23 SINGLE n 1.089 0.0100 0.982 0.0165 -8UF C44 H24 SINGLE n 1.089 0.0100 0.982 0.0165 -8UF C30 H25 SINGLE n 1.089 0.0100 0.971 0.0169 -8UF C30 H26 SINGLE n 1.089 0.0100 0.971 0.0169 -8UF C30 H27 SINGLE n 1.089 0.0100 0.971 0.0169 -8UF N11 H28 SINGLE n 1.016 0.0100 0.896 0.0200 +8UF C52 O53 DOUBLE n 1.257 0.0107 1.257 0.0107 +8UF O54 C52 SINGLE n 1.257 0.0107 1.257 0.0107 +8UF C52 C51 SINGLE n 1.518 0.0135 1.518 0.0135 +8UF C10 N11 SINGLE y 1.349 0.0100 1.349 0.0100 +8UF N11 N12 SINGLE y 1.361 0.0100 1.361 0.0100 +8UF C51 C38 SINGLE n 1.525 0.0158 1.525 0.0158 +8UF C10 C13 SINGLE n 1.486 0.0100 1.486 0.0100 +8UF C38 C39 SINGLE n 1.528 0.0100 1.528 0.0100 +8UF C39 C40 SINGLE n 1.520 0.0100 1.520 0.0100 +8UF C5 C10 DOUBLE y 1.381 0.0100 1.381 0.0100 +8UF C6 N12 DOUBLE y 1.317 0.0100 1.317 0.0100 +8UF C38 C37 SINGLE n 1.528 0.0100 1.528 0.0100 +8UF C40 N35 SINGLE n 1.466 0.0130 1.466 0.0130 +8UF C5 C6 SINGLE y 1.386 0.0100 1.386 0.0100 +8UF C6 O1 SINGLE n 1.369 0.0100 1.369 0.0100 +8UF C4 C5 SINGLE n 1.524 0.0147 1.524 0.0147 +8UF C37 C36 SINGLE n 1.520 0.0100 1.520 0.0100 +8UF N35 C19 SINGLE n 1.398 0.0198 1.398 0.0198 +8UF C36 N35 SINGLE n 1.466 0.0130 1.466 0.0130 +8UF C15 C14 SINGLE n 1.531 0.0119 1.531 0.0119 +8UF C20 C19 DOUBLE y 1.396 0.0109 1.396 0.0109 +8UF C16 C20 SINGLE y 1.387 0.0130 1.387 0.0130 +8UF C19 C41 SINGLE y 1.405 0.0151 1.405 0.0151 +8UF C2 O1 SINGLE n 1.366 0.0200 1.366 0.0200 +8UF C4 C16 SINGLE n 1.522 0.0100 1.522 0.0100 +8UF C16 C17 DOUBLE y 1.379 0.0100 1.379 0.0100 +8UF C4 C14 SINGLE n 1.553 0.0200 1.553 0.0200 +8UF C3 C4 SINGLE n 1.515 0.0177 1.515 0.0177 +8UF C18 C41 DOUBLE y 1.381 0.0135 1.381 0.0135 +8UF C14 C30 SINGLE n 1.531 0.0119 1.531 0.0119 +8UF C44 C14 SINGLE n 1.540 0.0185 1.540 0.0185 +8UF C17 C18 SINGLE y 1.385 0.0120 1.385 0.0120 +8UF C17 C44 SINGLE n 1.502 0.0100 1.502 0.0100 +8UF C18 F29 SINGLE n 1.351 0.0102 1.351 0.0102 +8UF C2 C3 DOUBLE n 1.358 0.0200 1.358 0.0200 +8UF C2 N7 SINGLE n 1.338 0.0100 1.338 0.0100 +8UF C3 C8 SINGLE n 1.418 0.0102 1.418 0.0102 +8UF C8 N9 TRIPLE n 1.144 0.0144 1.144 0.0144 +8UF N7 H1 SINGLE n 1.013 0.0120 0.872 0.0200 +8UF N7 H2 SINGLE n 1.013 0.0120 0.872 0.0200 +8UF C13 H3 SINGLE n 1.092 0.0100 0.967 0.0110 +8UF C13 H4 SINGLE n 1.092 0.0100 0.967 0.0110 +8UF C13 H5 SINGLE n 1.092 0.0100 0.967 0.0110 +8UF C15 H6 SINGLE n 1.092 0.0100 0.974 0.0132 +8UF C15 H7 SINGLE n 1.092 0.0100 0.974 0.0132 +8UF C15 H8 SINGLE n 1.092 0.0100 0.974 0.0132 +8UF C20 H9 SINGLE n 1.085 0.0150 0.951 0.0100 +8UF C51 H11 SINGLE n 1.092 0.0100 0.982 0.0139 +8UF C51 H12 SINGLE n 1.092 0.0100 0.982 0.0139 +8UF C38 H13 SINGLE n 1.092 0.0100 0.995 0.0100 +8UF C37 H14 SINGLE n 1.092 0.0100 0.979 0.0100 +8UF C37 H15 SINGLE n 1.092 0.0100 0.979 0.0100 +8UF C36 H16 SINGLE n 1.092 0.0100 0.986 0.0112 +8UF C36 H17 SINGLE n 1.092 0.0100 0.986 0.0112 +8UF C39 H18 SINGLE n 1.092 0.0100 0.979 0.0100 +8UF C39 H19 SINGLE n 1.092 0.0100 0.979 0.0100 +8UF C40 H20 SINGLE n 1.092 0.0100 0.986 0.0112 +8UF C40 H21 SINGLE n 1.092 0.0100 0.986 0.0112 +8UF C41 H22 SINGLE n 1.085 0.0150 0.942 0.0173 +8UF C44 H23 SINGLE n 1.092 0.0100 0.992 0.0188 +8UF C44 H24 SINGLE n 1.092 0.0100 0.992 0.0188 +8UF C30 H25 SINGLE n 1.092 0.0100 0.974 0.0132 +8UF C30 H26 SINGLE n 1.092 0.0100 0.974 0.0132 +8UF C30 H27 SINGLE n 1.092 0.0100 0.974 0.0132 +8UF N11 H28 SINGLE n 1.013 0.0120 0.877 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -164,126 +231,127 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8UF O1 C2 C3 122.139 1.50 -8UF O1 C2 N7 110.494 1.50 -8UF C3 C2 N7 127.366 1.50 -8UF C4 C3 C2 122.173 3.00 -8UF C4 C3 C8 119.120 1.50 -8UF C2 C3 C8 118.706 1.50 -8UF C5 C4 C16 113.598 1.50 -8UF C5 C4 C14 115.378 2.90 -8UF C5 C4 C3 109.592 3.00 -8UF C16 C4 C14 101.516 3.00 -8UF C16 C4 C3 112.082 3.00 -8UF C14 C4 C3 112.868 3.00 -8UF C10 C5 C6 107.665 1.55 -8UF C10 C5 C4 130.548 2.36 -8UF C6 C5 C4 121.787 2.27 -8UF N12 C6 C5 109.011 2.33 -8UF N12 C6 O1 121.580 1.50 -8UF C5 C6 O1 129.409 1.70 -8UF C2 N7 H1 119.949 1.50 -8UF C2 N7 H2 119.949 1.50 -8UF H1 N7 H2 120.102 1.63 -8UF C3 C8 N9 177.512 1.74 -8UF N11 C10 C13 121.416 1.50 -8UF N11 C10 C5 107.310 1.50 -8UF C13 C10 C5 131.274 1.50 -8UF C10 C13 H3 111.161 2.84 -8UF C10 C13 H4 111.161 2.84 -8UF C10 C13 H5 111.161 2.84 -8UF H3 C13 H4 109.368 1.50 -8UF H3 C13 H5 109.368 1.50 -8UF H4 C13 H5 109.368 1.50 -8UF C14 C15 H6 109.816 1.50 -8UF C14 C15 H7 109.816 1.50 -8UF C14 C15 H8 109.816 1.50 -8UF H6 C15 H7 109.445 3.00 -8UF H6 C15 H8 109.445 3.00 -8UF H7 C15 H8 109.445 3.00 -8UF C20 C16 C4 130.141 1.71 -8UF C20 C16 C17 120.698 1.50 -8UF C4 C16 C17 109.161 1.66 -8UF C16 C17 C18 120.048 1.50 -8UF C16 C17 C44 109.903 1.50 -8UF C18 C17 C44 130.049 2.80 -8UF C41 C18 C17 119.029 1.50 -8UF C41 C18 F29 119.524 1.50 -8UF C17 C18 F29 121.447 1.50 -8UF C19 C20 C16 118.843 1.50 -8UF C19 C20 H9 121.170 1.50 -8UF C16 C20 H9 119.987 1.50 -8UF O53 C52 O54 124.225 1.50 -8UF O53 C52 C51 117.880 1.50 -8UF O54 C52 C51 117.880 1.50 -8UF C52 C51 C38 113.355 2.65 -8UF C52 C51 H11 107.939 1.56 -8UF C52 C51 H12 107.939 1.56 -8UF C38 C51 H11 107.400 2.12 -8UF C38 C51 H12 107.400 2.12 -8UF H11 C51 H12 107.802 1.50 -8UF C51 C38 C39 111.176 1.53 -8UF C51 C38 C37 111.176 1.53 -8UF C51 C38 H13 107.131 1.50 -8UF C39 C38 C37 109.024 1.50 -8UF C39 C38 H13 107.879 1.50 -8UF C37 C38 H13 107.879 1.50 -8UF C38 C37 C36 111.945 1.50 -8UF C38 C37 H14 109.093 1.50 -8UF C38 C37 H15 109.093 1.50 -8UF C36 C37 H14 109.561 1.50 -8UF C36 C37 H15 109.561 1.50 -8UF H14 C37 H15 107.890 1.50 -8UF C37 C36 N35 110.478 1.50 -8UF C37 C36 H16 109.381 1.50 -8UF C37 C36 H17 109.381 1.50 -8UF N35 C36 H16 109.189 1.50 -8UF N35 C36 H17 109.189 1.50 -8UF H16 C36 H17 108.202 1.50 -8UF C38 C39 C40 111.945 1.50 -8UF C38 C39 H18 109.093 1.50 -8UF C38 C39 H19 109.093 1.50 -8UF C40 C39 H18 109.561 1.50 -8UF C40 C39 H19 109.561 1.50 -8UF H18 C39 H19 107.890 1.50 -8UF C39 C40 N35 110.478 1.50 -8UF C39 C40 H20 109.381 1.50 -8UF C39 C40 H21 109.381 1.50 -8UF N35 C40 H20 109.189 1.50 -8UF N35 C40 H21 109.189 1.50 -8UF H20 C40 H21 108.202 1.50 -8UF C40 N35 C19 123.474 1.63 -8UF C40 N35 C36 113.053 1.54 -8UF C19 N35 C36 123.474 1.63 -8UF N35 C19 C20 119.259 1.87 -8UF N35 C19 C41 119.448 1.79 -8UF C20 C19 C41 121.293 1.50 -8UF C19 C41 C18 120.090 1.50 -8UF C19 C41 H22 120.028 1.50 -8UF C18 C41 H22 119.882 1.73 -8UF C14 C44 C17 103.577 1.50 -8UF C14 C44 H23 110.997 1.50 -8UF C14 C44 H24 110.997 1.50 -8UF C17 C44 H23 111.158 1.50 -8UF C17 C44 H24 111.158 1.50 -8UF H23 C44 H24 108.769 1.50 -8UF C15 C14 C4 116.119 3.00 -8UF C15 C14 C30 109.132 1.50 -8UF C15 C14 C44 110.506 1.58 -8UF C4 C14 C30 116.119 3.00 -8UF C4 C14 C44 104.052 1.50 -8UF C30 C14 C44 110.506 1.58 -8UF C14 C30 H25 109.816 1.50 -8UF C14 C30 H26 109.816 1.50 -8UF C14 C30 H27 109.816 1.50 -8UF H25 C30 H26 109.445 3.00 -8UF H25 C30 H27 109.445 3.00 -8UF H26 C30 H27 109.445 3.00 -8UF C10 N11 N12 112.225 1.50 -8UF C10 N11 H28 125.715 2.09 -8UF N12 N11 H28 122.060 2.50 -8UF N11 N12 C6 103.788 1.50 -8UF C6 O1 C2 115.727 1.50 +8UF O1 C2 C3 123.773 2.11 +8UF O1 C2 N7 109.615 3.00 +8UF C3 C2 N7 126.612 1.50 +8UF C4 C3 C2 122.165 3.00 +8UF C4 C3 C8 119.169 2.31 +8UF C2 C3 C8 118.666 1.50 +8UF C5 C4 C16 114.885 3.00 +8UF C5 C4 C14 114.691 3.00 +8UF C5 C4 C3 107.919 3.00 +8UF C16 C4 C14 101.300 3.00 +8UF C16 C4 C3 111.899 3.00 +8UF C14 C4 C3 112.427 3.00 +8UF C10 C5 C6 104.464 1.50 +8UF C10 C5 C4 132.523 3.00 +8UF C6 C5 C4 123.014 3.00 +8UF N12 C6 C5 114.289 1.50 +8UF N12 C6 O1 119.592 1.50 +8UF C5 C6 O1 126.119 1.50 +8UF C2 N7 H1 119.903 1.50 +8UF C2 N7 H2 119.903 1.50 +8UF H1 N7 H2 120.195 3.00 +8UF C3 C8 N9 180.000 3.00 +8UF N11 C10 C13 122.073 1.50 +8UF N11 C10 C5 106.126 1.50 +8UF C13 C10 C5 131.801 1.50 +8UF C10 C13 H3 109.967 2.64 +8UF C10 C13 H4 109.967 2.64 +8UF C10 C13 H5 109.967 2.64 +8UF H3 C13 H4 109.401 1.50 +8UF H3 C13 H5 109.401 1.50 +8UF H4 C13 H5 109.401 1.50 +8UF C14 C15 H6 109.668 1.50 +8UF C14 C15 H7 109.668 1.50 +8UF C14 C15 H8 109.668 1.50 +8UF H6 C15 H7 109.397 1.56 +8UF H6 C15 H8 109.397 1.56 +8UF H7 C15 H8 109.397 1.56 +8UF C20 C16 C4 129.377 2.19 +8UF C20 C16 C17 120.590 1.50 +8UF C4 C16 C17 110.033 1.50 +8UF C16 C17 C18 120.224 1.50 +8UF C16 C17 C44 109.922 1.50 +8UF C18 C17 C44 129.854 3.00 +8UF C41 C18 C17 119.029 1.50 +8UF C41 C18 F29 119.630 1.72 +8UF C17 C18 F29 121.342 2.01 +8UF C19 C20 C16 119.135 1.80 +8UF C19 C20 H9 120.949 1.50 +8UF C16 C20 H9 119.916 1.50 +8UF O53 C52 O54 123.903 2.12 +8UF O53 C52 C51 118.041 1.72 +8UF O54 C52 C51 118.041 1.72 +8UF C52 C51 C38 112.889 3.00 +8UF C52 C51 H11 107.930 2.26 +8UF C52 C51 H12 107.930 2.26 +8UF C38 C51 H11 107.400 3.00 +8UF C38 C51 H12 107.400 3.00 +8UF H11 C51 H12 107.853 1.50 +8UF C51 C38 C39 111.279 2.12 +8UF C51 C38 C37 111.279 2.12 +8UF C51 C38 H13 107.577 1.85 +8UF C39 C38 C37 108.885 1.50 +8UF C39 C38 H13 107.840 1.50 +8UF C37 C38 H13 107.840 1.50 +8UF C38 C37 C36 112.013 1.50 +8UF C38 C37 H14 109.079 1.50 +8UF C38 C37 H15 109.079 1.50 +8UF C36 C37 H14 109.321 1.50 +8UF C36 C37 H15 109.321 1.50 +8UF H14 C37 H15 107.941 1.50 +8UF C37 C36 N35 110.495 1.50 +8UF C37 C36 H16 109.494 1.50 +8UF C37 C36 H17 109.494 1.50 +8UF N35 C36 H16 109.518 1.50 +8UF N35 C36 H17 109.518 1.50 +8UF H16 C36 H17 108.210 1.50 +8UF C38 C39 C40 112.013 1.50 +8UF C38 C39 H18 109.079 1.50 +8UF C38 C39 H19 109.079 1.50 +8UF C40 C39 H18 109.321 1.50 +8UF C40 C39 H19 109.321 1.50 +8UF H18 C39 H19 107.941 1.50 +8UF C39 C40 N35 110.495 1.50 +8UF C39 C40 H20 109.494 1.50 +8UF C39 C40 H21 109.494 1.50 +8UF N35 C40 H20 109.518 1.50 +8UF N35 C40 H21 109.518 1.50 +8UF H20 C40 H21 108.210 1.50 +8UF C40 N35 C19 121.966 3.00 +8UF C40 N35 C36 116.068 2.38 +8UF C19 N35 C36 121.966 3.00 +8UF N35 C19 C20 119.526 2.68 +8UF N35 C19 C41 119.532 2.31 +8UF C20 C19 C41 120.941 1.54 +8UF C19 C41 C18 120.080 1.50 +8UF C19 C41 H22 119.812 1.50 +8UF C18 C41 H22 120.108 1.71 +8UF C14 C44 C17 103.821 1.50 +8UF C14 C44 H23 110.828 1.50 +8UF C14 C44 H24 110.828 1.50 +8UF C17 C44 H23 111.091 1.50 +8UF C17 C44 H24 111.091 1.50 +8UF H23 C44 H24 108.848 1.50 +8UF C15 C14 C4 115.715 3.00 +8UF C15 C14 C30 108.469 1.85 +8UF C15 C14 C44 110.695 2.29 +8UF C4 C14 C30 115.715 3.00 +8UF C4 C14 C44 104.071 2.36 +8UF C30 C14 C44 110.695 2.29 +8UF C14 C30 H25 109.668 1.50 +8UF C14 C30 H26 109.668 1.50 +8UF C14 C30 H27 109.668 1.50 +8UF H25 C30 H26 109.397 1.56 +8UF H25 C30 H27 109.397 1.56 +8UF H26 C30 H27 109.397 1.56 +8UF C10 N11 N12 113.427 1.50 +8UF C10 N11 H28 125.773 3.00 +8UF N12 N11 H28 120.800 3.00 +8UF N11 N12 C6 101.695 1.50 +8UF C6 O1 C2 115.332 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -294,40 +362,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8UF sp2_sp2_12 N7 C2 C3 C8 0.000 5.0 2 -8UF sp2_sp2_2 N7 C2 O1 C6 180.000 5.0 2 -8UF sp2_sp2_15 O1 C2 N7 H1 0.000 5.0 2 -8UF const_13 C20 C16 C17 C18 0.000 10.0 2 -8UF const_19 C4 C16 C20 C19 180.000 10.0 2 -8UF const_34 C16 C17 C18 F29 180.000 10.0 2 -8UF sp2_sp3_7 C16 C17 C44 C14 0.000 10.0 6 -8UF const_31 F29 C18 C41 C19 180.000 10.0 2 -8UF const_23 N35 C19 C20 C16 180.000 10.0 2 -8UF sp2_sp3_38 O53 C52 C51 C38 120.000 10.0 6 -8UF sp3_sp3_40 C39 C38 C51 C52 60.000 10.0 3 -8UF sp3_sp3_47 C36 C37 C38 C51 -60.000 10.0 3 -8UF sp3_sp3_16 C51 C38 C39 C40 180.000 10.0 3 -8UF sp3_sp3_28 N35 C36 C37 C38 60.000 10.0 3 -8UF sp2_sp3_22 C8 C3 C4 C5 180.000 10.0 6 -8UF other_tor_1 N9 C8 C3 C4 90.000 10.0 1 -8UF sp2_sp3_31 C40 N35 C36 C37 0.000 10.0 6 -8UF sp3_sp3_19 C38 C39 C40 N35 -60.000 10.0 3 -8UF sp2_sp3_28 C19 N35 C40 C39 180.000 10.0 6 -8UF sp2_sp2_5 C20 C19 N35 C40 180.000 5.0 2 -8UF const_27 N35 C19 C41 C18 180.000 10.0 2 -8UF sp3_sp3_4 C15 C14 C44 C17 180.000 10.0 3 -8UF sp3_sp3_79 C15 C14 C30 H25 -60.000 10.0 3 -8UF sp2_sp3_5 C20 C16 C4 C5 -60.000 10.0 6 -8UF sp3_sp3_71 C15 C14 C4 C5 60.000 10.0 3 -8UF sp2_sp3_17 C10 C5 C4 C16 -60.000 10.0 6 -8UF const_sp2_sp2_9 C10 N11 N12 C6 0.000 5.0 2 -8UF const_37 C10 C5 C6 N12 0.000 10.0 2 -8UF const_sp2_sp2_3 C13 C10 C5 C6 180.000 5.0 2 -8UF const_11 C5 C6 N12 N11 0.000 10.0 2 -8UF sp2_sp2_4 N12 C6 O1 C2 180.000 5.0 2 -8UF const_sp2_sp2_7 C13 C10 N11 N12 180.000 5.0 2 -8UF sp2_sp3_43 N11 C10 C13 H3 150.000 10.0 6 -8UF sp3_sp3_61 C30 C14 C15 H6 -60.000 10.0 3 +8UF sp2_sp2_1 N7 C2 C3 C8 0.000 5.0 1 +8UF sp2_sp2_2 N7 C2 O1 C6 180.000 5.0 1 +8UF sp2_sp2_3 O1 C2 N7 H1 0.000 5.0 2 +8UF const_0 C20 C16 C17 C18 0.000 0.0 1 +8UF const_1 C4 C16 C20 C19 180.000 0.0 1 +8UF const_2 C16 C17 C18 F29 180.000 0.0 1 +8UF sp2_sp3_1 C16 C17 C44 C14 0.000 20.0 6 +8UF const_3 F29 C18 C41 C19 180.000 0.0 1 +8UF const_4 N35 C19 C20 C16 180.000 0.0 1 +8UF sp2_sp3_2 O53 C52 C51 C38 120.000 20.0 6 +8UF sp3_sp3_1 C39 C38 C51 C52 60.000 10.0 3 +8UF sp3_sp3_2 C36 C37 C38 C51 -60.000 10.0 3 +8UF sp3_sp3_3 C51 C38 C39 C40 180.000 10.0 3 +8UF sp3_sp3_4 N35 C36 C37 C38 60.000 10.0 3 +8UF sp2_sp3_3 C8 C3 C4 C5 180.000 20.0 6 +8UF sp2_sp3_4 C40 N35 C36 C37 0.000 20.0 6 +8UF sp3_sp3_5 C38 C39 C40 N35 -60.000 10.0 3 +8UF sp2_sp3_5 C19 N35 C40 C39 180.000 20.0 6 +8UF sp2_sp2_4 C20 C19 N35 C40 180.000 5.0 2 +8UF const_5 N35 C19 C41 C18 180.000 0.0 1 +8UF sp3_sp3_6 C15 C14 C44 C17 180.000 10.0 3 +8UF sp3_sp3_7 C15 C14 C30 H25 -60.000 10.0 3 +8UF sp2_sp3_6 C20 C16 C4 C5 -60.000 20.0 6 +8UF sp3_sp3_8 C15 C14 C4 C5 60.000 10.0 3 +8UF sp2_sp3_7 C10 C5 C4 C16 -60.000 20.0 6 +8UF const_6 C10 N11 N12 C6 0.000 0.0 1 +8UF const_7 C10 C5 C6 N12 0.000 0.0 1 +8UF const_8 C13 C10 C5 C6 180.000 0.0 1 +8UF const_9 C5 C6 N12 N11 0.000 0.0 1 +8UF sp2_sp2_5 N12 C6 O1 C2 180.000 5.0 1 +8UF const_10 C13 C10 N11 N12 180.000 0.0 1 +8UF sp2_sp3_8 N11 C10 C13 H3 150.000 20.0 6 +8UF sp3_sp3_9 C30 C14 C15 H6 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -336,73 +404,110 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8UF chir_1 C4 C5 C3 C16 positive -8UF chir_2 C38 C51 C39 C37 both -8UF chir_3 C14 C4 C44 C15 both +8UF chir_1 C4 C5 C3 C16 positive +8UF chir_2 C38 C51 C39 C37 both +8UF chir_3 C14 C4 C44 C15 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8UF plan-1 C16 0.020 -8UF plan-1 C17 0.020 -8UF plan-1 C18 0.020 -8UF plan-1 C19 0.020 -8UF plan-1 C20 0.020 -8UF plan-1 C4 0.020 -8UF plan-1 C41 0.020 -8UF plan-1 C44 0.020 -8UF plan-1 F29 0.020 -8UF plan-1 H22 0.020 -8UF plan-1 H9 0.020 -8UF plan-1 N35 0.020 -8UF plan-2 C10 0.020 -8UF plan-2 C13 0.020 -8UF plan-2 C4 0.020 -8UF plan-2 C5 0.020 -8UF plan-2 C6 0.020 -8UF plan-2 H28 0.020 -8UF plan-2 N11 0.020 -8UF plan-2 N12 0.020 -8UF plan-2 O1 0.020 -8UF plan-3 C2 0.020 -8UF plan-3 C3 0.020 -8UF plan-3 N7 0.020 -8UF plan-3 O1 0.020 -8UF plan-4 C2 0.020 -8UF plan-4 C3 0.020 -8UF plan-4 C4 0.020 -8UF plan-4 C8 0.020 -8UF plan-5 C2 0.020 -8UF plan-5 H1 0.020 -8UF plan-5 H2 0.020 -8UF plan-5 N7 0.020 -8UF plan-6 C51 0.020 -8UF plan-6 C52 0.020 -8UF plan-6 O53 0.020 -8UF plan-6 O54 0.020 -8UF plan-7 C19 0.020 -8UF plan-7 C36 0.020 -8UF plan-7 C40 0.020 -8UF plan-7 N35 0.020 +8UF plan-1 C16 0.020 +8UF plan-1 C17 0.020 +8UF plan-1 C18 0.020 +8UF plan-1 C19 0.020 +8UF plan-1 C20 0.020 +8UF plan-1 C4 0.020 +8UF plan-1 C41 0.020 +8UF plan-1 C44 0.020 +8UF plan-1 F29 0.020 +8UF plan-1 H22 0.020 +8UF plan-1 H9 0.020 +8UF plan-1 N35 0.020 +8UF plan-2 C10 0.020 +8UF plan-2 C13 0.020 +8UF plan-2 C4 0.020 +8UF plan-2 C5 0.020 +8UF plan-2 C6 0.020 +8UF plan-2 H28 0.020 +8UF plan-2 N11 0.020 +8UF plan-2 N12 0.020 +8UF plan-2 O1 0.020 +8UF plan-3 C2 0.020 +8UF plan-3 C3 0.020 +8UF plan-3 N7 0.020 +8UF plan-3 O1 0.020 +8UF plan-4 C2 0.020 +8UF plan-4 C3 0.020 +8UF plan-4 C4 0.020 +8UF plan-4 C8 0.020 +8UF plan-5 C2 0.020 +8UF plan-5 H1 0.020 +8UF plan-5 H2 0.020 +8UF plan-5 N7 0.020 +8UF plan-6 C51 0.020 +8UF plan-6 C52 0.020 +8UF plan-6 O53 0.020 +8UF plan-6 O54 0.020 +8UF plan-7 C19 0.020 +8UF plan-7 C36 0.020 +8UF plan-7 C40 0.020 +8UF plan-7 N35 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8UF ring-1 C2 NO +8UF ring-1 C3 NO +8UF ring-1 C4 NO +8UF ring-1 C5 NO +8UF ring-1 C6 NO +8UF ring-1 O1 NO +8UF ring-2 C16 YES +8UF ring-2 C17 YES +8UF ring-2 C18 YES +8UF ring-2 C20 YES +8UF ring-2 C19 YES +8UF ring-2 C41 YES +8UF ring-3 C4 NO +8UF ring-3 C16 NO +8UF ring-3 C17 NO +8UF ring-3 C44 NO +8UF ring-3 C14 NO +8UF ring-4 C38 NO +8UF ring-4 C37 NO +8UF ring-4 C36 NO +8UF ring-4 C39 NO +8UF ring-4 C40 NO +8UF ring-4 N35 NO +8UF ring-5 C5 YES +8UF ring-5 C6 YES +8UF ring-5 C10 YES +8UF ring-5 N11 YES +8UF ring-5 N12 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8UF InChI InChI 1.03 InChI=1S/C25H28FN5O3/c1-13-21-23(30-29-13)34-22(28)18(12-27)25(21)17-9-15(10-19(26)16(17)11-24(25,2)3)31-6-4-14(5-7-31)8-20(32)33/h9-10,14H,4-8,11,28H2,1-3H3,(H,29,30)(H,32,33)/t25-/m1/s1 -8UF InChIKey InChI 1.03 IJNFEDVSEBDSHQ-RUZDIDTESA-N -8UF SMILES_CANONICAL CACTVS 3.385 Cc1[nH]nc2OC(=C(C#N)[C@]3(c4cc(cc(F)c4CC3(C)C)N5CCC(CC5)CC(O)=O)c12)N -8UF SMILES CACTVS 3.385 Cc1[nH]nc2OC(=C(C#N)[C]3(c4cc(cc(F)c4CC3(C)C)N5CCC(CC5)CC(O)=O)c12)N -8UF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1c2c(n[nH]1)OC(=C([C@]23c4cc(cc(c4CC3(C)C)F)N5CCC(CC5)CC(=O)O)C#N)N -8UF SMILES "OpenEye OEToolkits" 2.0.6 Cc1c2c(n[nH]1)OC(=C(C23c4cc(cc(c4CC3(C)C)F)N5CCC(CC5)CC(=O)O)C#N)N +8UF InChI InChI 1.03 "InChI=1S/C25H28FN5O3/c1-13-21-23(30-29-13)34-22(28)18(12-27)25(21)17-9-15(10-19(26)16(17)11-24(25,2)3)31-6-4-14(5-7-31)8-20(32)33/h9-10,14H,4-8,11,28H2,1-3H3,(H,29,30)(H,32,33)/t25-/m1/s1" +8UF InChIKey InChI 1.03 IJNFEDVSEBDSHQ-RUZDIDTESA-N +8UF SMILES_CANONICAL CACTVS 3.385 "Cc1[nH]nc2OC(=C(C#N)[C@]3(c4cc(cc(F)c4CC3(C)C)N5CCC(CC5)CC(O)=O)c12)N" +8UF SMILES CACTVS 3.385 "Cc1[nH]nc2OC(=C(C#N)[C]3(c4cc(cc(F)c4CC3(C)C)N5CCC(CC5)CC(O)=O)c12)N" +8UF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C([C@]23c4cc(cc(c4CC3(C)C)F)N5CCC(CC5)CC(=O)O)C#N)N" +8UF SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C(C23c4cc(cc(c4CC3(C)C)F)N5CCC(CC5)CC(=O)O)C#N)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8UF acedrg 243 "dictionary generator" -8UF acedrg_database 11 "data source" -8UF rdkit 2017.03.2 "Chemoinformatics tool" -8UF refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8UF acedrg 326 "dictionary generator" +8UF acedrg_database 12 "data source" +8UF rdkit 2023.03.3 "Chemoinformatics tool" +8UF servalcat 0.4.120 'optimization tool' diff --git a/8/8UL.cif b/8/8UL.cif index 1341af628..48446780a 100644 --- a/8/8UL.cif +++ b/8/8UL.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,146 +7,210 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8UL 8UL "1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidine-4-carboxylic acid" NON-POLYMER 57 32 . -# +8UL 8UL "1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidine-4-carboxylic acid" NON-POLYMER 57 32 . + data_comp_8UL -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8UL C2 C CR6 0 30.176 35.731 97.485 -8UL C3 C CR6 0 30.422 34.409 97.902 -8UL C4 C CT 0 30.037 33.177 97.062 -8UL C5 C CR56 0 29.656 33.628 95.675 -8UL C6 C CR56 0 29.462 34.986 95.415 -8UL C10 C CR5 0 29.471 32.985 94.469 -8UL C14 C CH1 0 28.780 32.556 97.774 -8UL C15 C CH3 0 28.185 31.333 97.077 -8UL C17 C CR16 0 31.417 31.102 97.800 -8UL C18 C CR6 0 32.556 30.341 97.733 -8UL C19 C CR6 0 33.545 31.850 96.169 -8UL N23 N NR6 0 34.601 32.225 95.355 -8UL C24 C CH2 0 34.446 32.523 93.906 -8UL C25 C CH2 0 35.403 31.686 93.072 -8UL O32 O OC -1 38.664 31.645 92.054 -8UL C29 C C 0 37.822 31.059 92.691 -8UL O31 O O 0 37.711 29.857 92.697 -8UL C26 C CH1 0 36.848 31.880 93.531 -8UL C27 C CH2 0 36.961 31.549 95.018 -8UL C28 C CH2 0 35.997 32.390 95.841 -8UL C30 C CR16 0 33.616 30.686 96.941 -8UL F21 F F 0 32.632 29.208 98.484 -8UL C20 C CR16 0 32.383 32.635 96.227 -8UL C16 C CR6 0 31.300 32.263 97.028 -8UL C22 C CH3 0 27.636 33.535 98.059 -8UL C8 C CSP 0 31.036 34.200 99.160 -8UL N9 N NSP 0 31.491 34.037 100.203 -8UL N7 N NH2 0 30.475 36.872 98.123 -8UL C13 C CH3 0 29.546 31.545 94.104 -8UL N11 N NR5 0 29.161 33.948 93.581 -8UL N12 N NRD5 0 29.153 35.187 94.150 -8UL O1 O O2 0 29.552 36.021 96.304 -8UL H1 H H 0 29.061 32.241 98.663 -8UL H2 H H 0 28.892 30.742 96.770 -8UL H3 H H 0 27.652 31.619 96.315 -8UL H4 H H 0 27.615 30.850 97.701 -8UL H5 H H 0 30.712 30.829 98.349 -8UL H6 H H 0 33.534 32.336 93.632 -8UL H7 H H 0 34.622 33.464 93.752 -8UL H8 H H 0 35.325 31.942 92.130 -8UL H9 H H 0 35.162 30.740 93.148 -8UL H11 H H 0 37.083 32.837 93.410 -8UL H12 H H 0 37.878 31.713 95.319 -8UL H13 H H 0 36.765 30.599 95.155 -8UL H14 H H 0 36.052 32.125 96.772 -8UL H15 H H 0 36.249 33.324 95.776 -8UL H16 H H 0 34.392 30.152 96.912 -8UL H17 H H 0 32.334 33.419 95.706 -8UL H18 H H 0 27.521 34.150 97.317 -8UL H19 H H 0 27.832 34.041 98.867 -8UL H20 H H 0 26.807 33.041 98.192 -8UL H21 H H 0 30.265 37.639 97.770 -8UL H22 H H 0 30.880 36.853 98.889 -8UL H23 H H 0 30.151 31.087 94.704 -8UL H24 H H 0 29.869 31.459 93.195 -8UL H25 H H 0 28.665 31.149 94.170 -8UL H26 H H 0 28.980 33.812 92.714 +8UL C2 C1 C CR6 0 30.218 35.655 97.603 +8UL C3 C2 C CR6 0 30.411 34.354 97.979 +8UL C4 C3 C CT 0 30.008 33.145 97.079 +8UL C5 C4 C CR56 0 29.755 33.647 95.670 +8UL C6 C5 C CR56 0 29.692 35.024 95.419 +8UL C10 C6 C CR5 0 29.595 33.085 94.415 +8UL C14 C7 C CH1 0 28.635 32.596 97.689 +8UL C15 C8 C CH3 0 28.085 31.276 97.091 +8UL C17 C9 C CR16 0 31.431 31.133 97.984 +8UL C18 C10 C CR6 0 32.595 30.413 97.969 +8UL C19 C11 C CR6 0 33.588 31.860 96.336 +8UL N23 N1 N NH0 0 34.687 32.202 95.435 +8UL C24 C12 C CH2 0 34.515 32.774 94.072 +8UL C25 C13 C CH2 0 35.288 31.971 93.033 +8UL O32 O1 O OC -1 38.441 31.420 91.751 +8UL C29 C14 C C 0 37.502 30.903 92.410 +8UL O31 O2 O O 0 37.157 29.695 92.277 +8UL C26 C15 C CH1 0 36.770 31.805 93.403 +8UL C27 C16 C CH2 0 36.925 31.301 94.847 +8UL C28 C17 C CH2 0 36.118 32.135 95.834 +8UL C30 C18 C CR16 0 33.661 30.729 97.159 +8UL F21 F1 F F 0 32.708 29.332 98.787 +8UL C20 C19 C CR16 0 32.372 32.558 96.330 +8UL C16 C20 C CR6 0 31.276 32.233 97.138 +8UL C22 C21 C CH3 0 27.435 33.584 97.793 +8UL C8 C22 C CSP 0 30.952 34.106 99.269 +8UL N9 N2 N NSP 0 31.387 33.906 100.308 +8UL N7 N3 N NH2 0 30.382 36.764 98.339 +8UL C13 C23 C CH3 0 29.580 31.681 93.929 +8UL N11 N4 N NH1 0 29.429 34.111 93.558 +8UL N12 N5 N N20 0 29.472 35.332 94.154 +8UL O1 O3 O O 0 29.806 36.022 96.347 +8UL H1 H1 H H 0 28.818 32.361 98.635 +8UL H2 H2 H H 0 27.599 31.458 96.267 +8UL H3 H3 H H 0 27.487 30.849 97.729 +8UL H4 H4 H H 0 28.819 30.673 96.894 +8UL H5 H5 H H 0 30.731 30.874 98.551 +8UL H6 H6 H H 0 33.576 32.772 93.832 +8UL H7 H7 H H 0 34.821 33.696 94.064 +8UL H8 H8 H H 0 34.876 31.083 92.941 +8UL H9 H9 H H 0 35.221 32.423 92.162 +8UL H11 H11 H H 0 37.195 32.707 93.352 +8UL H12 H12 H H 0 37.875 31.332 95.100 +8UL H13 H13 H H 0 36.631 30.365 94.898 +8UL H14 H14 H H 0 36.486 33.032 95.875 +8UL H15 H15 H H 0 36.197 31.745 96.718 +8UL H16 H16 H H 0 34.447 30.193 97.199 +8UL H17 H17 H H 0 32.301 33.314 95.777 +8UL H18 H18 H H 0 27.704 34.386 98.268 +8UL H19 H19 H H 0 26.702 33.166 98.278 +8UL H20 H20 H H 0 27.131 33.829 96.902 +8UL H21 H21 H H 0 30.236 37.553 97.992 +8UL H22 H22 H H 0 30.630 36.717 99.172 +8UL H23 H23 H H 0 30.165 31.142 94.479 +8UL H24 H24 H H 0 29.885 31.653 93.011 +8UL H25 H25 H H 0 28.680 31.331 93.979 +8UL H26 H26 H H 0 29.298 34.028 92.695 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8UL C2 C[6](O[6]C[5a,6])(C[6]C[6]C)(NHH){1|C<4>,1|N<2>,2|C<3>} +8UL C3 C[6](C[6]C[5a,6]C[6a]C)(C[6]O[6]N)(CN){4|C<3>} +8UL C4 C[6](C[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]C)(CCCH){1|C<4>,1|N<2>,1|O<2>,2|C<3>,2|H<1>,2|N<3>} +8UL C5 C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]C)(C[5a]N[5a]C){1|C<2>,1|H<1>,3|C<3>} +8UL C6 C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(O[6]C[6]){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +8UL C10 C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3){1|C<4>,1|O<2>,2|C<3>} +8UL C14 C(C[6]C[5a,6]C[6a]C[6])(CH3)2(H) +8UL C15 C(CC[6]CH)(H)3 +8UL C17 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]F)(H){1|C<4>,2|H<1>,3|C<3>} +8UL C18 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|C<4>,1|N<3>} +8UL C19 C[6a](C[6a]C[6a]H)2(N[6]C[6]2){1|C<3>,1|F<1>,3|C<4>,4|H<1>} +8UL N23 N[6](C[6a]C[6a]2)(C[6]C[6]HH)2{1|C<4>,2|C<3>,6|H<1>} +8UL C24 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{1|C<4>,3|C<3>,3|H<1>} +8UL C25 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +8UL O32 O(CC[6]O) +8UL C29 C(C[6]C[6]2H)(O)2 +8UL O31 O(CC[6]O) +8UL C26 C[6](C[6]C[6]HH)2(COO)(H){1|N<3>,4|H<1>} +8UL C27 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +8UL C28 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{1|C<4>,3|C<3>,3|H<1>} +8UL C30 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]F)(H){1|C<3>,2|C<4>,2|H<1>} +8UL F21 F(C[6a]C[6a]2) +8UL C20 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]N[6])(H){2|H<1>,3|C<3>,3|C<4>} +8UL C16 C[6a](C[6]C[5a,6]C[6]C)(C[6a]C[6a]H)2{1|C<2>,1|F<1>,1|N<3>,4|C<3>} +8UL C22 C(CC[6]CH)(H)3 +8UL C8 C(C[6]C[6]2)(N) +8UL N9 N(CC[6]) +8UL N7 N(C[6]C[6]O[6])(H)2 +8UL C13 C(C[5a]C[5a,6]N[5a])(H)3 +8UL N11 N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<4>,1|O<2>} +8UL N12 N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H){1|C<3>,2|C<4>} +8UL O1 O[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]N){1|C<2>,1|C<3>,1|C<4>,1|N<3>} +8UL H1 H(CC[6]CC) +8UL H2 H(CCHH) +8UL H3 H(CCHH) +8UL H4 H(CCHH) +8UL H5 H(C[6a]C[6a]2) +8UL H6 H(C[6]C[6]N[6]H) +8UL H7 H(C[6]C[6]N[6]H) +8UL H8 H(C[6]C[6]2H) +8UL H9 H(C[6]C[6]2H) +8UL H11 H(C[6]C[6]2C) +8UL H12 H(C[6]C[6]2H) +8UL H13 H(C[6]C[6]2H) +8UL H14 H(C[6]C[6]N[6]H) +8UL H15 H(C[6]C[6]N[6]H) +8UL H16 H(C[6a]C[6a]2) +8UL H17 H(C[6a]C[6a]2) +8UL H18 H(CCHH) +8UL H19 H(CCHH) +8UL H20 H(CCHH) +8UL H21 H(NC[6]H) +8UL H22 H(NC[6]H) +8UL H23 H(CC[5a]HH) +8UL H24 H(CC[5a]HH) +8UL H25 H(CC[5a]HH) +8UL H26 H(N[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8UL C29 O31 DOUBLE n 1.207 0.0200 1.207 0.0200 -8UL O32 C29 SINGLE n 1.207 0.0200 1.207 0.0200 -8UL C29 C26 SINGLE n 1.525 0.0129 1.525 0.0129 -8UL C25 C26 SINGLE n 1.527 0.0100 1.527 0.0100 -8UL C24 C25 SINGLE n 1.516 0.0167 1.516 0.0167 -8UL C26 C27 SINGLE n 1.527 0.0100 1.527 0.0100 -8UL N11 N12 SINGLE y 1.361 0.0100 1.361 0.0100 -8UL C10 N11 SINGLE y 1.348 0.0100 1.348 0.0100 -8UL N23 C24 SINGLE n 1.475 0.0200 1.475 0.0200 -8UL C6 N12 DOUBLE y 1.314 0.0100 1.314 0.0100 -8UL C10 C13 SINGLE n 1.487 0.0100 1.487 0.0100 -8UL C5 C10 DOUBLE y 1.381 0.0187 1.381 0.0187 -8UL C27 C28 SINGLE n 1.516 0.0167 1.516 0.0167 -8UL C5 C6 SINGLE y 1.396 0.0200 1.396 0.0200 -8UL C6 O1 SINGLE n 1.368 0.0100 1.368 0.0100 -8UL N23 C28 SINGLE n 1.475 0.0200 1.475 0.0200 -8UL C19 N23 SINGLE n 1.379 0.0200 1.379 0.0200 -8UL C4 C5 SINGLE n 1.500 0.0100 1.500 0.0100 -8UL C2 O1 SINGLE n 1.362 0.0100 1.362 0.0100 -8UL C19 C20 DOUBLE y 1.398 0.0122 1.398 0.0122 -8UL C20 C16 SINGLE y 1.387 0.0100 1.387 0.0100 -8UL C19 C30 SINGLE y 1.398 0.0122 1.398 0.0122 -8UL C4 C16 SINGLE n 1.547 0.0100 1.547 0.0100 -8UL C4 C14 SINGLE n 1.540 0.0145 1.540 0.0145 -8UL C3 C4 SINGLE n 1.510 0.0182 1.510 0.0182 -8UL C14 C15 SINGLE n 1.522 0.0129 1.522 0.0129 -8UL C17 C16 DOUBLE y 1.387 0.0100 1.387 0.0100 -8UL C18 C30 DOUBLE y 1.368 0.0111 1.368 0.0111 -8UL C14 C22 SINGLE n 1.522 0.0129 1.522 0.0129 -8UL C2 C3 DOUBLE n 1.373 0.0200 1.373 0.0200 -8UL C2 N7 SINGLE n 1.337 0.0100 1.337 0.0100 -8UL C3 C8 SINGLE n 1.413 0.0100 1.413 0.0100 -8UL C17 C18 SINGLE y 1.368 0.0100 1.368 0.0100 -8UL C18 F21 SINGLE n 1.361 0.0100 1.361 0.0100 -8UL C8 N9 TRIPLE n 1.149 0.0200 1.149 0.0200 -8UL C14 H1 SINGLE n 1.089 0.0100 0.988 0.0188 -8UL C15 H2 SINGLE n 1.089 0.0100 0.973 0.0146 -8UL C15 H3 SINGLE n 1.089 0.0100 0.973 0.0146 -8UL C15 H4 SINGLE n 1.089 0.0100 0.973 0.0146 -8UL C17 H5 SINGLE n 1.082 0.0130 0.940 0.0200 -8UL C24 H6 SINGLE n 1.089 0.0100 0.970 0.0100 -8UL C24 H7 SINGLE n 1.089 0.0100 0.970 0.0100 -8UL C25 H8 SINGLE n 1.089 0.0100 0.979 0.0136 -8UL C25 H9 SINGLE n 1.089 0.0100 0.979 0.0136 -8UL C26 H11 SINGLE n 1.089 0.0100 0.993 0.0200 -8UL C27 H12 SINGLE n 1.089 0.0100 0.979 0.0136 -8UL C27 H13 SINGLE n 1.089 0.0100 0.979 0.0136 -8UL C28 H14 SINGLE n 1.089 0.0100 0.970 0.0100 -8UL C28 H15 SINGLE n 1.089 0.0100 0.970 0.0100 -8UL C30 H16 SINGLE n 1.082 0.0130 0.943 0.0168 -8UL C20 H17 SINGLE n 1.082 0.0130 0.943 0.0168 -8UL C22 H18 SINGLE n 1.089 0.0100 0.973 0.0146 -8UL C22 H19 SINGLE n 1.089 0.0100 0.973 0.0146 -8UL C22 H20 SINGLE n 1.089 0.0100 0.973 0.0146 -8UL N7 H21 SINGLE n 1.016 0.0100 0.868 0.0193 -8UL N7 H22 SINGLE n 1.016 0.0100 0.868 0.0193 -8UL C13 H23 SINGLE n 1.089 0.0100 0.968 0.0120 -8UL C13 H24 SINGLE n 1.089 0.0100 0.968 0.0120 -8UL C13 H25 SINGLE n 1.089 0.0100 0.968 0.0120 -8UL N11 H26 SINGLE n 1.016 0.0100 0.896 0.0200 +8UL C29 O31 DOUBLE n 1.257 0.0200 1.257 0.0200 +8UL O32 C29 SINGLE n 1.257 0.0200 1.257 0.0200 +8UL C29 C26 SINGLE n 1.520 0.0152 1.520 0.0152 +8UL C25 C26 SINGLE n 1.530 0.0100 1.530 0.0100 +8UL C24 C25 SINGLE n 1.513 0.0138 1.513 0.0138 +8UL C26 C27 SINGLE n 1.530 0.0100 1.530 0.0100 +8UL N11 N12 SINGLE y 1.361 0.0100 1.361 0.0100 +8UL C10 N11 SINGLE y 1.348 0.0100 1.348 0.0100 +8UL N23 C24 SINGLE n 1.466 0.0130 1.466 0.0130 +8UL C6 N12 DOUBLE y 1.320 0.0100 1.320 0.0100 +8UL C10 C13 SINGLE n 1.486 0.0100 1.486 0.0100 +8UL C5 C10 DOUBLE y 1.379 0.0100 1.379 0.0100 +8UL C27 C28 SINGLE n 1.513 0.0138 1.513 0.0138 +8UL C5 C6 SINGLE y 1.395 0.0200 1.395 0.0200 +8UL C6 O1 SINGLE n 1.367 0.0100 1.367 0.0100 +8UL N23 C28 SINGLE n 1.466 0.0130 1.466 0.0130 +8UL C19 N23 SINGLE n 1.402 0.0200 1.402 0.0200 +8UL C4 C5 SINGLE n 1.505 0.0100 1.505 0.0100 +8UL C2 O1 SINGLE n 1.368 0.0100 1.368 0.0100 +8UL C19 C20 DOUBLE y 1.393 0.0113 1.393 0.0113 +8UL C20 C16 SINGLE y 1.391 0.0100 1.391 0.0100 +8UL C19 C30 SINGLE y 1.395 0.0113 1.395 0.0113 +8UL C4 C16 SINGLE n 1.543 0.0100 1.543 0.0100 +8UL C4 C14 SINGLE n 1.542 0.0152 1.542 0.0152 +8UL C3 C4 SINGLE n 1.522 0.0165 1.522 0.0165 +8UL C14 C15 SINGLE n 1.526 0.0167 1.526 0.0167 +8UL C17 C16 DOUBLE y 1.389 0.0100 1.389 0.0100 +8UL C18 C30 DOUBLE y 1.379 0.0100 1.379 0.0100 +8UL C14 C22 SINGLE n 1.526 0.0167 1.526 0.0167 +8UL C2 C3 DOUBLE n 1.358 0.0100 1.358 0.0100 +8UL C2 N7 SINGLE n 1.336 0.0100 1.336 0.0100 +8UL C3 C8 SINGLE n 1.416 0.0100 1.416 0.0100 +8UL C17 C18 SINGLE y 1.372 0.0102 1.372 0.0102 +8UL C18 F21 SINGLE n 1.360 0.0122 1.360 0.0122 +8UL C8 N9 TRIPLE n 1.144 0.0144 1.144 0.0144 +8UL C14 H1 SINGLE n 1.092 0.0100 0.992 0.0178 +8UL C15 H2 SINGLE n 1.092 0.0100 0.972 0.0156 +8UL C15 H3 SINGLE n 1.092 0.0100 0.972 0.0156 +8UL C15 H4 SINGLE n 1.092 0.0100 0.972 0.0156 +8UL C17 H5 SINGLE n 1.085 0.0150 0.940 0.0182 +8UL C24 H6 SINGLE n 1.092 0.0100 0.970 0.0100 +8UL C24 H7 SINGLE n 1.092 0.0100 0.970 0.0100 +8UL C25 H8 SINGLE n 1.092 0.0100 0.983 0.0121 +8UL C25 H9 SINGLE n 1.092 0.0100 0.983 0.0121 +8UL C26 H11 SINGLE n 1.092 0.0100 0.996 0.0200 +8UL C27 H12 SINGLE n 1.092 0.0100 0.983 0.0121 +8UL C27 H13 SINGLE n 1.092 0.0100 0.983 0.0121 +8UL C28 H14 SINGLE n 1.092 0.0100 0.970 0.0100 +8UL C28 H15 SINGLE n 1.092 0.0100 0.970 0.0100 +8UL C30 H16 SINGLE n 1.085 0.0150 0.954 0.0200 +8UL C20 H17 SINGLE n 1.085 0.0150 0.942 0.0153 +8UL C22 H18 SINGLE n 1.092 0.0100 0.972 0.0156 +8UL C22 H19 SINGLE n 1.092 0.0100 0.972 0.0156 +8UL C22 H20 SINGLE n 1.092 0.0100 0.972 0.0156 +8UL N7 H21 SINGLE n 1.013 0.0120 0.872 0.0200 +8UL N7 H22 SINGLE n 1.013 0.0120 0.872 0.0200 +8UL C13 H23 SINGLE n 1.092 0.0100 0.967 0.0110 +8UL C13 H24 SINGLE n 1.092 0.0100 0.967 0.0110 +8UL C13 H25 SINGLE n 1.092 0.0100 0.967 0.0110 +8UL N11 H26 SINGLE n 1.013 0.0120 0.877 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -155,114 +218,115 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8UL O1 C2 C3 122.371 1.50 -8UL O1 C2 N7 109.961 1.50 -8UL C3 C2 N7 127.668 1.50 -8UL C4 C3 C2 121.623 3.00 -8UL C4 C3 C8 119.591 2.34 -8UL C2 C3 C8 118.787 1.50 -8UL C5 C4 C16 112.967 1.87 -8UL C5 C4 C14 111.002 2.24 -8UL C5 C4 C3 110.054 2.92 -8UL C16 C4 C14 110.263 2.03 -8UL C16 C4 C3 111.501 2.34 -8UL C14 C4 C3 110.115 2.66 -8UL C10 C5 C6 107.543 1.55 -8UL C10 C5 C4 130.562 2.34 -8UL C6 C5 C4 121.895 2.35 -8UL N12 C6 C5 108.889 2.33 -8UL N12 C6 O1 121.641 1.50 -8UL C5 C6 O1 129.470 1.70 -8UL N11 C10 C13 122.865 1.50 -8UL N11 C10 C5 107.798 1.64 -8UL C13 C10 C5 129.337 1.75 -8UL C4 C14 C15 113.198 2.74 -8UL C4 C14 C22 113.198 2.74 -8UL C4 C14 H1 109.342 1.50 -8UL C15 C14 C22 110.284 1.50 -8UL C15 C14 H1 107.250 1.50 -8UL C22 C14 H1 107.250 1.50 -8UL C14 C15 H2 109.595 1.50 -8UL C14 C15 H3 109.595 1.50 -8UL C14 C15 H4 109.595 1.50 -8UL H2 C15 H3 109.356 1.50 -8UL H2 C15 H4 109.356 1.50 -8UL H3 C15 H4 109.356 1.50 -8UL C16 C17 C18 119.258 1.50 -8UL C16 C17 H5 119.923 1.50 -8UL C18 C17 H5 120.819 1.50 -8UL C30 C18 C17 122.382 1.50 -8UL C30 C18 F21 118.925 1.50 -8UL C17 C18 F21 118.693 1.50 -8UL N23 C19 C20 120.310 1.79 -8UL N23 C19 C30 120.310 1.79 -8UL C20 C19 C30 119.380 1.81 -8UL C24 N23 C28 113.053 1.54 -8UL C24 N23 C19 123.474 1.63 -8UL C28 N23 C19 123.474 1.63 -8UL C25 C24 N23 110.478 1.50 -8UL C25 C24 H6 109.381 1.50 -8UL C25 C24 H7 109.381 1.50 -8UL N23 C24 H6 109.189 1.50 -8UL N23 C24 H7 109.189 1.50 -8UL H6 C24 H7 108.202 1.50 -8UL C26 C25 C24 111.123 1.86 -8UL C26 C25 H8 109.389 1.50 -8UL C26 C25 H9 109.389 1.50 -8UL C24 C25 H8 109.561 1.50 -8UL C24 C25 H9 109.561 1.50 -8UL H8 C25 H9 107.890 1.50 -8UL O31 C29 O32 123.403 1.50 -8UL O31 C29 C26 118.298 1.50 -8UL O32 C29 C26 118.298 1.50 -8UL C29 C26 C25 111.628 2.30 -8UL C29 C26 C27 111.628 2.30 -8UL C29 C26 H11 107.416 1.50 -8UL C25 C26 C27 109.514 1.50 -8UL C25 C26 H11 108.051 1.50 -8UL C27 C26 H11 108.051 1.50 -8UL C26 C27 C28 111.123 1.86 -8UL C26 C27 H12 109.389 1.50 -8UL C26 C27 H13 109.389 1.50 -8UL C28 C27 H12 109.561 1.50 -8UL C28 C27 H13 109.561 1.50 -8UL H12 C27 H13 107.890 1.50 -8UL C27 C28 N23 110.478 1.50 -8UL C27 C28 H14 109.381 1.50 -8UL C27 C28 H15 109.381 1.50 -8UL N23 C28 H14 109.189 1.50 -8UL N23 C28 H15 109.189 1.50 -8UL H14 C28 H15 108.202 1.50 -8UL C19 C30 C18 120.366 1.50 -8UL C19 C30 H16 119.263 1.50 -8UL C18 C30 H16 120.372 1.50 -8UL C19 C20 C16 119.915 1.53 -8UL C19 C20 H17 120.200 1.50 -8UL C16 C20 H17 119.886 1.50 -8UL C20 C16 C4 120.650 1.78 -8UL C20 C16 C17 118.700 1.50 -8UL C4 C16 C17 120.650 1.78 -8UL C14 C22 H18 109.595 1.50 -8UL C14 C22 H19 109.595 1.50 -8UL C14 C22 H20 109.595 1.50 -8UL H18 C22 H19 109.356 1.50 -8UL H18 C22 H20 109.356 1.50 -8UL H19 C22 H20 109.356 1.50 -8UL C3 C8 N9 177.512 1.74 -8UL C2 N7 H21 120.064 1.50 -8UL C2 N7 H22 120.064 1.50 -8UL H21 N7 H22 119.872 1.63 -8UL C10 C13 H23 109.478 1.50 -8UL C10 C13 H24 109.478 1.50 -8UL C10 C13 H25 109.478 1.50 -8UL H23 C13 H24 109.368 1.50 -8UL H23 C13 H25 109.368 1.50 -8UL H24 C13 H25 109.368 1.50 -8UL N12 N11 C10 112.104 1.50 -8UL N12 N11 H26 122.711 2.50 -8UL C10 N11 H26 125.186 1.50 -8UL N11 N12 C6 103.666 1.50 -8UL C6 O1 C2 115.727 1.50 +8UL O1 C2 C3 122.885 1.50 +8UL O1 C2 N7 109.594 1.50 +8UL C3 C2 N7 127.521 1.50 +8UL C4 C3 C2 121.987 3.00 +8UL C4 C3 C8 119.001 3.00 +8UL C2 C3 C8 119.012 1.50 +8UL C5 C4 C16 112.017 2.58 +8UL C5 C4 C14 110.911 3.00 +8UL C5 C4 C3 109.066 3.00 +8UL C16 C4 C14 110.218 3.00 +8UL C16 C4 C3 108.926 3.00 +8UL C14 C4 C3 109.982 3.00 +8UL C10 C5 C6 104.574 1.50 +8UL C10 C5 C4 131.581 3.00 +8UL C6 C5 C4 123.845 3.00 +8UL N12 C6 C5 113.240 1.50 +8UL N12 C6 O1 120.069 1.50 +8UL C5 C6 O1 126.691 1.50 +8UL N11 C10 C13 121.486 1.50 +8UL N11 C10 C5 106.701 1.50 +8UL C13 C10 C5 131.813 1.50 +8UL C4 C14 C15 113.226 3.00 +8UL C4 C14 C22 113.226 3.00 +8UL C4 C14 H1 109.325 1.50 +8UL C15 C14 C22 110.590 1.91 +8UL C15 C14 H1 107.442 1.84 +8UL C22 C14 H1 107.442 1.84 +8UL C14 C15 H2 109.562 1.50 +8UL C14 C15 H3 109.562 1.50 +8UL C14 C15 H4 109.562 1.50 +8UL H2 C15 H3 109.348 1.81 +8UL H2 C15 H4 109.348 1.81 +8UL H3 C15 H4 109.348 1.81 +8UL C16 C17 C18 119.589 1.50 +8UL C16 C17 H5 119.782 1.50 +8UL C18 C17 H5 120.629 1.50 +8UL C30 C18 C17 122.592 1.50 +8UL C30 C18 F21 118.382 1.50 +8UL C17 C18 F21 119.027 1.50 +8UL N23 C19 C20 120.174 2.31 +8UL N23 C19 C30 120.174 2.31 +8UL C20 C19 C30 119.653 3.00 +8UL C24 N23 C28 114.630 2.38 +8UL C24 N23 C19 122.685 3.00 +8UL C28 N23 C19 122.685 3.00 +8UL C25 C24 N23 110.495 1.50 +8UL C25 C24 H6 109.494 1.50 +8UL C25 C24 H7 109.494 1.50 +8UL N23 C24 H6 109.518 1.50 +8UL N23 C24 H7 109.518 1.50 +8UL H6 C24 H7 108.210 1.50 +8UL C26 C25 C24 111.139 1.50 +8UL C26 C25 H8 109.413 1.50 +8UL C26 C25 H9 109.413 1.50 +8UL C24 C25 H8 109.321 1.50 +8UL C24 C25 H9 109.321 1.50 +8UL H8 C25 H9 107.941 1.50 +8UL O31 C29 O32 123.385 1.50 +8UL O31 C29 C26 118.307 3.00 +8UL O32 C29 C26 118.307 3.00 +8UL C29 C26 C25 111.455 3.00 +8UL C29 C26 C27 111.455 3.00 +8UL C29 C26 H11 107.659 1.50 +8UL C25 C26 C27 109.924 1.50 +8UL C25 C26 H11 107.878 1.50 +8UL C27 C26 H11 107.878 1.50 +8UL C26 C27 C28 111.139 1.50 +8UL C26 C27 H12 109.413 1.50 +8UL C26 C27 H13 109.413 1.50 +8UL C28 C27 H12 109.321 1.50 +8UL C28 C27 H13 109.321 1.50 +8UL H12 C27 H13 107.941 1.50 +8UL C27 C28 N23 110.495 1.50 +8UL C27 C28 H14 109.494 1.50 +8UL C27 C28 H15 109.494 1.50 +8UL N23 C28 H14 109.518 1.50 +8UL N23 C28 H15 109.518 1.50 +8UL H14 C28 H15 108.210 1.50 +8UL C19 C30 C18 118.926 1.50 +8UL C19 C30 H16 121.348 1.50 +8UL C18 C30 H16 119.726 1.50 +8UL C19 C20 C16 120.328 3.00 +8UL C19 C20 H17 120.010 1.50 +8UL C16 C20 H17 119.662 1.50 +8UL C20 C16 C4 120.544 3.00 +8UL C20 C16 C17 118.913 1.50 +8UL C4 C16 C17 120.544 3.00 +8UL C14 C22 H18 109.562 1.50 +8UL C14 C22 H19 109.562 1.50 +8UL C14 C22 H20 109.562 1.50 +8UL H18 C22 H19 109.348 1.81 +8UL H18 C22 H20 109.348 1.81 +8UL H19 C22 H20 109.348 1.81 +8UL C3 C8 N9 180.000 3.00 +8UL C2 N7 H21 120.116 1.96 +8UL C2 N7 H22 120.116 1.96 +8UL H21 N7 H22 119.768 3.00 +8UL C10 C13 H23 109.472 1.50 +8UL C10 C13 H24 109.472 1.50 +8UL C10 C13 H25 109.472 1.50 +8UL H23 C13 H24 109.401 1.50 +8UL H23 C13 H25 109.401 1.50 +8UL H24 C13 H25 109.401 1.50 +8UL N12 N11 C10 113.577 1.50 +8UL N12 N11 H26 121.398 3.00 +8UL C10 N11 H26 125.025 3.00 +8UL N11 N12 C6 101.909 1.50 +8UL C6 O1 C2 115.413 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -273,37 +337,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8UL sp2_sp2_12 N7 C2 C3 C8 0.000 5.0 2 -8UL sp2_sp2_15 O1 C2 N7 H21 0.000 5.0 2 -8UL sp2_sp2_2 N7 C2 O1 C6 180.000 5.0 2 -8UL sp2_sp2_5 C20 C19 N23 C24 180.000 5.0 2 -8UL const_27 N23 C19 C30 C18 180.000 10.0 2 -8UL const_23 N23 C19 C20 C16 180.000 10.0 2 -8UL sp2_sp3_1 C28 N23 C24 C25 0.000 10.0 6 -8UL sp2_sp3_31 C24 N23 C28 C27 0.000 10.0 6 -8UL sp3_sp3_1 N23 C24 C25 C26 -60.000 10.0 3 -8UL sp3_sp3_12 C24 C25 C26 C29 -60.000 10.0 3 -8UL sp2_sp3_20 O31 C29 C26 C25 120.000 10.0 6 -8UL sp3_sp3_22 C29 C26 C27 C28 180.000 10.0 3 -8UL sp3_sp3_28 C26 C27 C28 N23 60.000 10.0 3 -8UL sp2_sp3_18 C8 C3 C4 C14 60.000 10.0 6 -8UL other_tor_1 N9 C8 C3 C4 90.000 10.0 1 -8UL const_19 C4 C16 C20 C19 180.000 10.0 2 -8UL const_sp2_sp2_9 C10 N11 N12 C6 0.000 5.0 2 -8UL sp2_sp3_38 C20 C16 C4 C14 -90.000 10.0 6 -8UL sp2_sp3_12 C10 C5 C4 C14 60.000 10.0 6 -8UL sp3_sp3_40 C15 C14 C4 C5 60.000 10.0 3 -8UL const_33 C10 C5 C6 N12 0.000 10.0 2 -8UL const_sp2_sp2_3 C13 C10 C5 C6 180.000 5.0 2 -8UL const_11 C5 C6 N12 N11 0.000 10.0 2 -8UL sp2_sp2_4 N12 C6 O1 C2 180.000 5.0 2 -8UL sp2_sp3_25 N11 C10 C13 H23 150.000 10.0 6 -8UL const_sp2_sp2_7 C13 C10 N11 N12 180.000 5.0 2 -8UL sp3_sp3_55 C15 C14 C22 H18 180.000 10.0 3 -8UL sp3_sp3_49 C22 C14 C15 H2 60.000 10.0 3 -8UL const_13 C20 C16 C17 C18 0.000 10.0 2 -8UL const_38 C16 C17 C18 F21 180.000 10.0 2 -8UL const_31 F21 C18 C30 C19 180.000 10.0 2 +8UL sp2_sp2_1 N7 C2 C3 C8 0.000 5.0 1 +8UL sp2_sp2_2 O1 C2 N7 H21 0.000 5.0 2 +8UL sp2_sp2_3 N7 C2 O1 C6 180.000 5.0 1 +8UL sp2_sp2_4 C20 C19 N23 C24 180.000 5.0 2 +8UL const_0 N23 C19 C30 C18 180.000 0.0 1 +8UL const_1 N23 C19 C20 C16 180.000 0.0 1 +8UL sp2_sp3_1 C28 N23 C24 C25 0.000 20.0 6 +8UL sp2_sp3_2 C24 N23 C28 C27 0.000 20.0 6 +8UL sp3_sp3_1 N23 C24 C25 C26 -60.000 10.0 3 +8UL sp3_sp3_2 C24 C25 C26 C29 -60.000 10.0 3 +8UL sp2_sp3_3 O31 C29 C26 C25 120.000 20.0 6 +8UL sp3_sp3_3 C29 C26 C27 C28 180.000 10.0 3 +8UL sp3_sp3_4 C26 C27 C28 N23 60.000 10.0 3 +8UL sp2_sp3_4 C8 C3 C4 C14 60.000 20.0 6 +8UL const_2 C4 C16 C20 C19 180.000 0.0 1 +8UL const_3 C10 N11 N12 C6 0.000 0.0 1 +8UL sp2_sp3_5 C20 C16 C4 C14 -90.000 20.0 6 +8UL sp2_sp3_6 C10 C5 C4 C14 60.000 20.0 6 +8UL sp3_sp3_5 C15 C14 C4 C5 60.000 10.0 3 +8UL const_4 C10 C5 C6 N12 0.000 0.0 1 +8UL const_5 C13 C10 C5 C6 180.000 0.0 1 +8UL const_6 C5 C6 N12 N11 0.000 0.0 1 +8UL sp2_sp2_5 N12 C6 O1 C2 180.000 5.0 1 +8UL sp2_sp3_7 N11 C10 C13 H23 150.000 20.0 6 +8UL const_7 C13 C10 N11 N12 180.000 0.0 1 +8UL sp3_sp3_6 C15 C14 C22 H18 180.000 10.0 3 +8UL sp3_sp3_7 C22 C14 C15 H2 60.000 10.0 3 +8UL const_8 C20 C16 C17 C18 0.000 0.0 1 +8UL const_9 C16 C17 C18 F21 180.000 0.0 1 +8UL const_10 F21 C18 C30 C19 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -312,73 +376,105 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8UL chir_1 C4 C5 C3 C16 positive -8UL chir_2 C14 C4 C15 C22 both -8UL chir_3 C26 C29 C25 C27 both +8UL chir_1 C4 C5 C3 C16 positive +8UL chir_2 C14 C4 C15 C22 both +8UL chir_3 C26 C29 C25 C27 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8UL plan-1 C16 0.020 -8UL plan-1 C17 0.020 -8UL plan-1 C18 0.020 -8UL plan-1 C19 0.020 -8UL plan-1 C20 0.020 -8UL plan-1 C30 0.020 -8UL plan-1 C4 0.020 -8UL plan-1 F21 0.020 -8UL plan-1 H16 0.020 -8UL plan-1 H17 0.020 -8UL plan-1 H5 0.020 -8UL plan-1 N23 0.020 -8UL plan-2 C10 0.020 -8UL plan-2 C13 0.020 -8UL plan-2 C4 0.020 -8UL plan-2 C5 0.020 -8UL plan-2 C6 0.020 -8UL plan-2 H26 0.020 -8UL plan-2 N11 0.020 -8UL plan-2 N12 0.020 -8UL plan-2 O1 0.020 -8UL plan-3 C2 0.020 -8UL plan-3 C3 0.020 -8UL plan-3 N7 0.020 -8UL plan-3 O1 0.020 -8UL plan-4 C2 0.020 -8UL plan-4 C3 0.020 -8UL plan-4 C4 0.020 -8UL plan-4 C8 0.020 -8UL plan-5 C19 0.020 -8UL plan-5 C24 0.020 -8UL plan-5 C28 0.020 -8UL plan-5 N23 0.020 -8UL plan-6 C26 0.020 -8UL plan-6 C29 0.020 -8UL plan-6 O31 0.020 -8UL plan-6 O32 0.020 -8UL plan-7 C2 0.020 -8UL plan-7 H21 0.020 -8UL plan-7 H22 0.020 -8UL plan-7 N7 0.020 +8UL plan-1 C16 0.020 +8UL plan-1 C17 0.020 +8UL plan-1 C18 0.020 +8UL plan-1 C19 0.020 +8UL plan-1 C20 0.020 +8UL plan-1 C30 0.020 +8UL plan-1 C4 0.020 +8UL plan-1 F21 0.020 +8UL plan-1 H16 0.020 +8UL plan-1 H17 0.020 +8UL plan-1 H5 0.020 +8UL plan-1 N23 0.020 +8UL plan-2 C10 0.020 +8UL plan-2 C13 0.020 +8UL plan-2 C4 0.020 +8UL plan-2 C5 0.020 +8UL plan-2 C6 0.020 +8UL plan-2 H26 0.020 +8UL plan-2 N11 0.020 +8UL plan-2 N12 0.020 +8UL plan-2 O1 0.020 +8UL plan-3 C2 0.020 +8UL plan-3 C3 0.020 +8UL plan-3 N7 0.020 +8UL plan-3 O1 0.020 +8UL plan-4 C2 0.020 +8UL plan-4 C3 0.020 +8UL plan-4 C4 0.020 +8UL plan-4 C8 0.020 +8UL plan-5 C19 0.020 +8UL plan-5 C24 0.020 +8UL plan-5 C28 0.020 +8UL plan-5 N23 0.020 +8UL plan-6 C26 0.020 +8UL plan-6 C29 0.020 +8UL plan-6 O31 0.020 +8UL plan-6 O32 0.020 +8UL plan-7 C2 0.020 +8UL plan-7 H21 0.020 +8UL plan-7 H22 0.020 +8UL plan-7 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8UL ring-1 C2 NO +8UL ring-1 C3 NO +8UL ring-1 C4 NO +8UL ring-1 C5 NO +8UL ring-1 C6 NO +8UL ring-1 O1 NO +8UL ring-2 C17 YES +8UL ring-2 C18 YES +8UL ring-2 C19 YES +8UL ring-2 C30 YES +8UL ring-2 C20 YES +8UL ring-2 C16 YES +8UL ring-3 N23 NO +8UL ring-3 C24 NO +8UL ring-3 C25 NO +8UL ring-3 C26 NO +8UL ring-3 C27 NO +8UL ring-3 C28 NO +8UL ring-4 C5 YES +8UL ring-4 C6 YES +8UL ring-4 C10 YES +8UL ring-4 N11 YES +8UL ring-4 N12 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8UL InChI InChI 1.03 InChI=1S/C23H26FN5O3/c1-12(2)23(18(11-25)20(26)32-21-19(23)13(3)27-28-21)15-8-16(24)10-17(9-15)29-6-4-14(5-7-29)22(30)31/h8-10,12,14H,4-7,26H2,1-3H3,(H,27,28)(H,30,31)/t23-/m0/s1 -8UL InChIKey InChI 1.03 JPUKBKCOTBHVDC-QHCPKHFHSA-N -8UL SMILES_CANONICAL CACTVS 3.385 CC(C)[C@]1(c2cc(F)cc(c2)N3CCC(CC3)C(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N -8UL SMILES CACTVS 3.385 CC(C)[C]1(c2cc(F)cc(c2)N3CCC(CC3)C(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N -8UL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)F)N4CCC(CC4)C(=O)O)C(C)C)C#N)N -8UL SMILES "OpenEye OEToolkits" 2.0.6 Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)F)N4CCC(CC4)C(=O)O)C(C)C)C#N)N +8UL InChI InChI 1.03 "InChI=1S/C23H26FN5O3/c1-12(2)23(18(11-25)20(26)32-21-19(23)13(3)27-28-21)15-8-16(24)10-17(9-15)29-6-4-14(5-7-29)22(30)31/h8-10,12,14H,4-7,26H2,1-3H3,(H,27,28)(H,30,31)/t23-/m0/s1" +8UL InChIKey InChI 1.03 JPUKBKCOTBHVDC-QHCPKHFHSA-N +8UL SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@]1(c2cc(F)cc(c2)N3CCC(CC3)C(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N" +8UL SMILES CACTVS 3.385 "CC(C)[C]1(c2cc(F)cc(c2)N3CCC(CC3)C(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N" +8UL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)F)N4CCC(CC4)C(=O)O)C(C)C)C#N)N" +8UL SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)F)N4CCC(CC4)C(=O)O)C(C)C)C#N)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8UL acedrg 243 "dictionary generator" -8UL acedrg_database 11 "data source" -8UL rdkit 2017.03.2 "Chemoinformatics tool" -8UL refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8UL acedrg 326 "dictionary generator" +8UL acedrg_database 12 "data source" +8UL rdkit 2023.03.3 "Chemoinformatics tool" +8UL servalcat 0.4.120 'optimization tool' diff --git a/8/8UN.cif b/8/8UN.cif index 1f7b0b806..140ea056e 100644 --- a/8/8UN.cif +++ b/8/8UN.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,164 +7,236 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8UN 8UN 2-(6-bromanyl-1,3-benzodioxol-5-yl)-~{N}-(4-cyanophenyl)-1-[(1~{S})-1-cyclohexylethyl]benzimidazole-5-carboxamide NON-POLYMER 65 38 . -# +8UN 8UN "2-(6-bromanyl-1,3-benzodioxol-5-yl)-~{N}-(4-cyanophenyl)-1-[(1~{S})-1-cyclohexylethyl]benzimidazole-5-carboxamide" NON-POLYMER 65 38 . + data_comp_8UN -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8UN C1 C CR16 0 -1.388 13.410 48.447 -8UN C2 C CR16 0 -0.661 13.384 47.269 -8UN C3 C CR56 0 0.468 12.559 47.237 -8UN C4 C CR56 0 0.855 11.792 48.340 -8UN C5 C CR16 0 0.111 11.832 49.522 -8UN C6 C CR6 0 -1.025 12.647 49.579 -8UN C12 C CR6 0 -1.490 12.240 53.208 -8UN C13 C CR16 0 -0.858 13.413 53.631 -8UN C14 C CR16 0 -0.777 13.714 54.976 -8UN C15 C CR6 0 -1.326 12.849 55.922 -8UN C16 C CR16 0 -1.959 11.679 55.503 -8UN C17 C CR16 0 -2.041 11.378 54.158 -8UN C25 C CH2 0 1.822 14.977 43.509 -8UN C26 C CH1 0 1.671 14.404 44.922 -8UN C27 C CH2 0 2.907 14.762 45.755 -8UN C29 C CH2 0 3.351 16.795 44.338 -8UN C30 C CSP 0 -1.241 13.163 57.326 -8UN N1 N NRD5 0 2.002 11.073 48.035 -8UN C7 C CR5 0 2.291 11.402 46.789 -8UN N2 N NT 0 1.397 12.298 46.241 -8UN C8 C CR6 0 3.457 10.840 46.083 -8UN C9 C CH1 0 1.407 12.882 44.896 -8UN C10 C CH3 0 0.131 12.522 44.153 -8UN C11 C C 0 -1.880 12.745 50.816 -8UN N3 N NH1 0 -1.596 11.904 51.840 -8UN O1 O O 0 -2.794 13.562 50.887 -8UN C18 C CR16 0 4.743 11.297 46.391 -8UN C19 C CR56 0 5.804 10.762 45.721 -8UN C20 C CR56 0 5.638 9.792 44.755 -8UN C21 C CR16 0 4.392 9.328 44.434 -8UN C22 C CR6 0 3.288 9.855 45.102 -8UN O2 O O2 0 6.857 9.423 44.235 -8UN C23 C CH2 0 7.810 10.287 44.858 -8UN O3 O O2 0 7.142 11.057 45.860 -8UN BR1 BR BR 0 1.564 9.208 44.652 -8UN C24 C CH2 0 2.120 16.476 43.511 -8UN C28 C CH2 0 3.208 16.260 45.751 -8UN N4 N NSP 0 -1.212 13.413 58.447 -8UN H1 H H 0 -2.152 13.958 48.488 -8UN H2 H H 0 -0.920 13.898 46.525 -8UN H3 H H 0 0.371 11.315 50.267 -8UN H4 H H 0 -0.486 14.000 52.997 -8UN H5 H H 0 -0.348 14.506 55.249 -8UN H6 H H 0 -2.333 11.089 56.134 -8UN H7 H H 0 -2.468 10.588 53.879 -8UN H8 H H 0 2.545 14.507 43.049 -8UN H9 H H 0 0.998 14.823 43.006 -8UN H10 H H 0 0.891 14.841 45.339 -8UN H11 H H 0 3.680 14.278 45.402 -8UN H12 H H 0 2.770 14.473 46.678 -8UN H13 H H 0 3.482 17.767 44.369 -8UN H14 H H 0 4.141 16.395 43.916 -8UN H15 H H 0 2.142 12.463 44.384 -8UN H16 H H 0 -0.214 11.674 44.482 -8UN H17 H H 0 0.321 12.445 43.202 -8UN H18 H H 0 -0.535 13.217 44.292 -8UN H19 H H 0 -1.502 11.054 51.647 -8UN H20 H H 0 4.859 11.957 47.047 -8UN H21 H H 0 4.280 8.665 43.775 -8UN H22 H H 0 8.208 10.881 44.190 -8UN H23 H H 0 8.524 9.756 45.267 -8UN H24 H H 0 1.348 16.961 43.877 -8UN H25 H H 0 2.260 16.782 42.589 -8UN H26 H H 0 4.040 16.426 46.247 -8UN H27 H H 0 2.483 16.739 46.208 +8UN C1 C1 C CR16 0 2.339 -0.242 -0.629 +8UN C2 C2 C CR16 0 1.051 -0.588 -0.974 +8UN C3 C3 C CR56 0 0.025 0.299 -0.631 +8UN C4 C4 C CR56 0 0.318 1.488 0.036 +8UN C5 C5 C CR16 0 1.630 1.820 0.373 +8UN C6 C6 C CR6 0 2.657 0.947 0.056 +8UN C12 C7 C CR6 0 6.481 0.500 0.249 +8UN C13 C8 C CR16 0 7.290 -0.253 -0.607 +8UN C14 C9 C CR16 0 8.622 -0.456 -0.320 +8UN C15 C10 C CR6 0 9.182 0.084 0.831 +8UN C16 C11 C CR16 0 8.386 0.831 1.691 +8UN C17 C12 C CR16 0 7.054 1.036 1.406 +8UN C25 C13 C CH2 0 -3.497 -1.650 0.608 +8UN C26 C14 C CH1 0 -2.512 -2.014 -0.534 +8UN C27 C15 C CH2 0 -1.341 -2.867 0.000 +8UN C29 C16 C CH2 0 -3.057 -4.043 1.538 +8UN C30 C17 C CSP 0 10.574 -0.129 1.130 +8UN N1 N1 N N20 0 -0.848 2.197 0.262 +8UN C7 C18 C CR5 0 -1.841 1.450 -0.189 +8UN N2 N2 N NH0 0 -1.363 0.293 -0.819 +8UN C8 C19 C CR6 0 -3.236 1.949 -0.157 +8UN C9 C20 C CH1 0 -2.199 -0.779 -1.444 +8UN C10 C21 C CH3 0 -1.718 -1.130 -2.868 +8UN C11 C22 C C 0 4.069 1.337 0.436 +8UN N3 N3 N NH1 0 5.113 0.655 -0.126 +8UN O1 O1 O O 0 4.244 2.243 1.246 +8UN C18 C23 C CR16 0 -3.967 2.144 -1.350 +8UN C19 C24 C CR56 0 -5.223 2.659 -1.275 +8UN C20 C25 C CR56 0 -5.769 3.068 -0.082 +8UN C21 C26 C CR16 0 -5.077 2.974 1.083 +8UN C22 C27 C CR6 0 -3.776 2.459 1.034 +8UN O2 O2 O O 0 -7.034 3.562 -0.287 +8UN C23 C28 C CH2 0 -7.296 3.384 -1.680 +8UN O3 O3 O O 0 -6.120 2.862 -2.299 +8UN BR1 BR1 BR BR 0 -2.845 2.300 2.676 +8UN C24 C29 C CH2 0 -3.523 -2.617 1.818 +8UN C28 C30 C CH2 0 -1.776 -4.164 0.716 +8UN N4 N4 N NSP 0 11.679 -0.298 1.368 +8UN H1 H1 H H 0 3.029 -0.842 -0.848 +8UN H2 H2 H H 0 0.878 -1.396 -1.422 +8UN H3 H3 H H 0 1.807 2.628 0.829 +8UN H4 H4 H H 0 6.924 -0.625 -1.391 +8UN H5 H5 H H 0 9.152 -0.966 -0.912 +8UN H6 H6 H H 0 8.755 1.203 2.476 +8UN H7 H7 H H 0 6.528 1.542 1.998 +8UN H8 H8 H H 0 -3.280 -0.756 0.942 +8UN H9 H9 H H 0 -4.400 -1.605 0.230 +8UN H10 H10 H H 0 -3.037 -2.631 -1.105 +8UN H11 H11 H H 0 -0.806 -2.325 0.617 +8UN H12 H12 H H 0 -0.761 -3.109 -0.750 +8UN H13 H13 H H 0 -3.776 -4.519 1.068 +8UN H14 H14 H H 0 -2.919 -4.499 2.397 +8UN H15 H15 H H 0 -3.085 -0.372 -1.594 +8UN H16 H16 H H 0 -1.456 -0.316 -3.331 +8UN H17 H17 H H 0 -2.441 -1.558 -3.356 +8UN H18 H18 H H 0 -0.959 -1.735 -2.825 +8UN H19 H19 H H 0 4.938 0.310 -0.904 +8UN H20 H20 H H 0 -3.611 1.852 -2.167 +8UN H21 H21 H H 0 -5.451 3.256 1.897 +8UN H22 H22 H H 0 -7.536 4.241 -2.088 +8UN H23 H23 H H 0 -8.042 2.760 -1.802 +8UN H24 H24 H H 0 -4.443 -2.655 2.164 +8UN H25 H25 H H 0 -2.962 -2.239 2.531 +8UN H26 H26 H H 0 -1.903 -4.867 0.041 +8UN H27 H27 H H 0 -1.048 -4.454 1.310 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8UN C1 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<3>} +8UN C2 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,3|C<3>} +8UN C3 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>} +8UN C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>} +8UN C5 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|H<1>,1|N<3>,2|C<3>} +8UN C6 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CNO){1|C<3>,1|H<1>,1|N<2>} +8UN C12 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +8UN C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +8UN C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +8UN C15 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +8UN C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +8UN C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +8UN C25 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>} +8UN C26 C[6](C[6]C[6]HH)2(CN[5a]CH)(H){1|C<4>,4|H<1>} +8UN C27 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>} +8UN C29 C[6](C[6]C[6]HH)2(H)2{1|C<4>,4|H<1>} +8UN C30 C(C[6a]C[6a]2)(N) +8UN N1 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,1|H<1>,4|C<3>} +8UN C7 C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|Br<1>,1|H<1>,4|C<3>} +8UN N2 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6]CH){1|H<1>,4|C<3>} +8UN C8 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]Br)(C[5a]N[5a]2){1|C<4>,1|H<1>,1|O<2>,3|C<3>} +8UN C9 C(N[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(CH3)(H) +8UN C10 C(CN[5a]C[6]H)(H)3 +8UN C11 C(C[6a]C[6a]2)(NC[6a]H)(O) +8UN N3 N(C[6a]C[6a]2)(CC[6a]O)(H) +8UN O1 O(CC[6a]N) +8UN C18 C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[5a]C[6a])(H){1|Br<1>,1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<2>} +8UN C19 C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(O[5]C[5]){2|C<3>,3|H<1>} +8UN C20 C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(O[5]C[5]){1|Br<1>,1|C<3>,3|H<1>} +8UN C21 C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]Br)(H){1|C<4>,1|O<2>,2|C<3>} +8UN C22 C[6a](C[6a]C[5a]C[6a])(C[6a]C[5,6a]H)(Br){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<2>} +8UN O2 O[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH){1|H<1>,2|C<3>} +8UN C23 C[5](O[5]C[5,6a])2(H)2{2|C<3>} +8UN O3 O[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH){1|H<1>,2|C<3>} +8UN BR1 Br(C[6a]C[6a]2) +8UN C24 C[6](C[6]C[6]HH)2(H)2{2|C<4>,3|H<1>} +8UN C28 C[6](C[6]C[6]HH)2(H)2{2|C<4>,3|H<1>} +8UN N4 N(CC[6a]) +8UN H1 H(C[6a]C[6a]2) +8UN H2 H(C[6a]C[5a,6a]C[6a]) +8UN H3 H(C[6a]C[5a,6a]C[6a]) +8UN H4 H(C[6a]C[6a]2) +8UN H5 H(C[6a]C[6a]2) +8UN H6 H(C[6a]C[6a]2) +8UN H7 H(C[6a]C[6a]2) +8UN H8 H(C[6]C[6]2H) +8UN H9 H(C[6]C[6]2H) +8UN H10 H(C[6]C[6]2C) +8UN H11 H(C[6]C[6]2H) +8UN H12 H(C[6]C[6]2H) +8UN H13 H(C[6]C[6]2H) +8UN H14 H(C[6]C[6]2H) +8UN H15 H(CN[5a]C[6]C) +8UN H16 H(CCHH) +8UN H17 H(CCHH) +8UN H18 H(CCHH) +8UN H19 H(NC[6a]C) +8UN H20 H(C[6a]C[5,6a]C[6a]) +8UN H21 H(C[6a]C[5,6a]C[6a]) +8UN H22 H(C[5]O[5]2H) +8UN H23 H(C[5]O[5]2H) +8UN H24 H(C[6]C[6]2H) +8UN H25 H(C[6]C[6]2H) +8UN H26 H(C[6]C[6]2H) +8UN H27 H(C[6]C[6]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8UN C25 C24 SINGLE n 1.527 0.0100 1.527 0.0100 -8UN C29 C24 SINGLE n 1.517 0.0112 1.517 0.0112 -8UN C25 C26 SINGLE n 1.526 0.0116 1.526 0.0116 -8UN C29 C28 SINGLE n 1.517 0.0112 1.517 0.0112 -8UN O2 C23 SINGLE n 1.428 0.0104 1.428 0.0104 -8UN C20 O2 SINGLE n 1.376 0.0100 1.376 0.0100 -8UN C9 C10 SINGLE n 1.516 0.0148 1.516 0.0148 -8UN C26 C9 SINGLE n 1.533 0.0155 1.533 0.0155 -8UN C26 C27 SINGLE n 1.526 0.0116 1.526 0.0116 -8UN C23 O3 SINGLE n 1.428 0.0104 1.428 0.0104 -8UN C20 C21 DOUBLE y 1.365 0.0100 1.365 0.0100 -8UN C19 C20 SINGLE y 1.379 0.0100 1.379 0.0100 -8UN C21 C22 SINGLE y 1.385 0.0133 1.385 0.0133 -8UN N2 C9 SINGLE n 1.462 0.0101 1.462 0.0101 -8UN C19 O3 SINGLE n 1.377 0.0100 1.377 0.0100 -8UN C18 C19 DOUBLE y 1.361 0.0103 1.361 0.0103 -8UN C27 C28 SINGLE n 1.527 0.0100 1.527 0.0100 -8UN C22 BR1 SINGLE n 1.895 0.0105 1.895 0.0105 -8UN C8 C22 DOUBLE y 1.393 0.0101 1.393 0.0101 -8UN C8 C18 SINGLE y 1.394 0.0100 1.394 0.0100 -8UN C7 C8 SINGLE n 1.473 0.0100 1.473 0.0100 -8UN C7 N2 SINGLE y 1.376 0.0100 1.376 0.0100 -8UN C3 N2 SINGLE y 1.385 0.0100 1.385 0.0100 -8UN N1 C7 DOUBLE y 1.320 0.0100 1.320 0.0100 -8UN C2 C3 SINGLE y 1.396 0.0100 1.396 0.0100 -8UN C3 C4 DOUBLE y 1.397 0.0100 1.397 0.0100 -8UN C1 C2 DOUBLE y 1.381 0.0100 1.381 0.0100 -8UN C4 N1 SINGLE y 1.388 0.0100 1.388 0.0100 -8UN C4 C5 SINGLE y 1.393 0.0100 1.393 0.0100 -8UN C1 C6 SINGLE y 1.400 0.0130 1.400 0.0130 -8UN C5 C6 DOUBLE y 1.391 0.0100 1.391 0.0100 -8UN C6 C11 SINGLE n 1.498 0.0104 1.498 0.0104 -8UN C11 O1 DOUBLE n 1.226 0.0100 1.226 0.0100 -8UN C11 N3 SINGLE n 1.351 0.0126 1.351 0.0126 -8UN C12 N3 SINGLE n 1.411 0.0105 1.411 0.0105 -8UN C12 C17 SINGLE y 1.392 0.0100 1.392 0.0100 -8UN C12 C13 DOUBLE y 1.392 0.0100 1.392 0.0100 -8UN C16 C17 DOUBLE y 1.377 0.0100 1.377 0.0100 -8UN C13 C14 SINGLE y 1.377 0.0100 1.377 0.0100 -8UN C15 C16 SINGLE y 1.392 0.0100 1.392 0.0100 -8UN C14 C15 DOUBLE y 1.392 0.0100 1.392 0.0100 -8UN C15 C30 SINGLE n 1.441 0.0112 1.441 0.0112 -8UN C30 N4 TRIPLE n 1.149 0.0200 1.149 0.0200 -8UN C1 H1 SINGLE n 1.082 0.0130 0.942 0.0147 -8UN C2 H2 SINGLE n 1.082 0.0130 0.941 0.0154 -8UN C5 H3 SINGLE n 1.082 0.0130 0.945 0.0144 -8UN C13 H4 SINGLE n 1.082 0.0130 0.941 0.0138 -8UN C14 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -8UN C16 H6 SINGLE n 1.082 0.0130 0.941 0.0168 -8UN C17 H7 SINGLE n 1.082 0.0130 0.941 0.0138 -8UN C25 H8 SINGLE n 1.089 0.0100 0.978 0.0143 -8UN C25 H9 SINGLE n 1.089 0.0100 0.978 0.0143 -8UN C26 H10 SINGLE n 1.089 0.0100 0.988 0.0159 -8UN C27 H11 SINGLE n 1.089 0.0100 0.978 0.0143 -8UN C27 H12 SINGLE n 1.089 0.0100 0.978 0.0143 -8UN C29 H13 SINGLE n 1.089 0.0100 0.981 0.0138 -8UN C29 H14 SINGLE n 1.089 0.0100 0.981 0.0138 -8UN C9 H15 SINGLE n 1.089 0.0100 0.991 0.0164 -8UN C10 H16 SINGLE n 1.089 0.0100 0.973 0.0146 -8UN C10 H17 SINGLE n 1.089 0.0100 0.973 0.0146 -8UN C10 H18 SINGLE n 1.089 0.0100 0.973 0.0146 -8UN N3 H19 SINGLE n 1.016 0.0100 0.876 0.0200 -8UN C18 H20 SINGLE n 1.082 0.0130 0.938 0.0101 -8UN C21 H21 SINGLE n 1.082 0.0130 0.942 0.0171 -8UN C23 H22 SINGLE n 1.089 0.0100 0.979 0.0146 -8UN C23 H23 SINGLE n 1.089 0.0100 0.979 0.0146 -8UN C24 H24 SINGLE n 1.089 0.0100 0.982 0.0142 -8UN C24 H25 SINGLE n 1.089 0.0100 0.982 0.0142 -8UN C28 H26 SINGLE n 1.089 0.0100 0.982 0.0142 -8UN C28 H27 SINGLE n 1.089 0.0100 0.982 0.0142 +8UN C25 C24 SINGLE n 1.525 0.0173 1.525 0.0173 +8UN C29 C24 SINGLE n 1.515 0.0150 1.515 0.0150 +8UN C25 C26 SINGLE n 1.527 0.0126 1.527 0.0126 +8UN C29 C28 SINGLE n 1.515 0.0150 1.515 0.0150 +8UN O2 C23 SINGLE n 1.428 0.0111 1.428 0.0111 +8UN C20 O2 SINGLE n 1.373 0.0100 1.373 0.0100 +8UN C9 C10 SINGLE n 1.525 0.0150 1.525 0.0150 +8UN C26 C9 SINGLE n 1.549 0.0100 1.549 0.0100 +8UN C26 C27 SINGLE n 1.527 0.0126 1.527 0.0126 +8UN C23 O3 SINGLE n 1.428 0.0111 1.428 0.0111 +8UN C20 C21 DOUBLE y 1.360 0.0100 1.360 0.0100 +8UN C19 C20 SINGLE y 1.379 0.0100 1.379 0.0100 +8UN C21 C22 SINGLE y 1.398 0.0102 1.398 0.0102 +8UN N2 C9 SINGLE n 1.477 0.0100 1.477 0.0100 +8UN C19 O3 SINGLE n 1.377 0.0100 1.377 0.0100 +8UN C18 C19 DOUBLE y 1.362 0.0100 1.362 0.0100 +8UN C27 C28 SINGLE n 1.525 0.0173 1.525 0.0173 +8UN C22 BR1 SINGLE n 1.893 0.0108 1.893 0.0108 +8UN C8 C22 DOUBLE y 1.390 0.0138 1.390 0.0138 +8UN C8 C18 SINGLE y 1.409 0.0100 1.409 0.0100 +8UN C7 C8 SINGLE n 1.473 0.0100 1.473 0.0100 +8UN C7 N2 SINGLE y 1.387 0.0100 1.387 0.0100 +8UN C3 N2 SINGLE y 1.387 0.0100 1.387 0.0100 +8UN N1 C7 DOUBLE y 1.321 0.0100 1.321 0.0100 +8UN C2 C3 SINGLE y 1.396 0.0100 1.396 0.0100 +8UN C3 C4 DOUBLE y 1.398 0.0100 1.398 0.0100 +8UN C1 C2 DOUBLE y 1.379 0.0100 1.379 0.0100 +8UN C4 N1 SINGLE y 1.388 0.0100 1.388 0.0100 +8UN C4 C5 SINGLE y 1.394 0.0100 1.394 0.0100 +8UN C1 C6 SINGLE y 1.404 0.0100 1.404 0.0100 +8UN C5 C6 DOUBLE y 1.381 0.0100 1.381 0.0100 +8UN C6 C11 SINGLE n 1.498 0.0104 1.498 0.0104 +8UN C11 O1 DOUBLE n 1.226 0.0100 1.226 0.0100 +8UN C11 N3 SINGLE n 1.353 0.0118 1.353 0.0118 +8UN C12 N3 SINGLE n 1.416 0.0100 1.416 0.0100 +8UN C12 C17 SINGLE y 1.393 0.0100 1.393 0.0100 +8UN C12 C13 DOUBLE y 1.393 0.0100 1.393 0.0100 +8UN C16 C17 DOUBLE y 1.377 0.0100 1.377 0.0100 +8UN C13 C14 SINGLE y 1.377 0.0100 1.377 0.0100 +8UN C15 C16 SINGLE y 1.392 0.0100 1.392 0.0100 +8UN C14 C15 DOUBLE y 1.392 0.0100 1.392 0.0100 +8UN C15 C30 SINGLE n 1.440 0.0107 1.440 0.0107 +8UN C30 N4 TRIPLE n 1.143 0.0104 1.143 0.0104 +8UN C1 H1 SINGLE n 1.085 0.0150 0.942 0.0137 +8UN C2 H2 SINGLE n 1.085 0.0150 0.942 0.0134 +8UN C5 H3 SINGLE n 1.085 0.0150 0.945 0.0124 +8UN C13 H4 SINGLE n 1.085 0.0150 0.942 0.0140 +8UN C14 H5 SINGLE n 1.085 0.0150 0.944 0.0152 +8UN C16 H6 SINGLE n 1.085 0.0150 0.944 0.0152 +8UN C17 H7 SINGLE n 1.085 0.0150 0.942 0.0140 +8UN C25 H8 SINGLE n 1.092 0.0100 0.979 0.0138 +8UN C25 H9 SINGLE n 1.092 0.0100 0.979 0.0138 +8UN C26 H10 SINGLE n 1.092 0.0100 0.990 0.0113 +8UN C27 H11 SINGLE n 1.092 0.0100 0.979 0.0138 +8UN C27 H12 SINGLE n 1.092 0.0100 0.979 0.0138 +8UN C29 H13 SINGLE n 1.092 0.0100 0.982 0.0143 +8UN C29 H14 SINGLE n 1.092 0.0100 0.982 0.0143 +8UN C9 H15 SINGLE n 1.092 0.0100 0.993 0.0149 +8UN C10 H16 SINGLE n 1.092 0.0100 0.972 0.0148 +8UN C10 H17 SINGLE n 1.092 0.0100 0.972 0.0148 +8UN C10 H18 SINGLE n 1.092 0.0100 0.972 0.0148 +8UN N3 H19 SINGLE n 1.013 0.0120 0.873 0.0200 +8UN C18 H20 SINGLE n 1.085 0.0150 0.938 0.0101 +8UN C21 H21 SINGLE n 1.085 0.0150 0.939 0.0100 +8UN C23 H22 SINGLE n 1.092 0.0100 0.980 0.0160 +8UN C23 H23 SINGLE n 1.092 0.0100 0.980 0.0160 +8UN C24 H24 SINGLE n 1.092 0.0100 0.983 0.0126 +8UN C24 H25 SINGLE n 1.092 0.0100 0.983 0.0126 +8UN C28 H26 SINGLE n 1.092 0.0100 0.983 0.0126 +8UN C28 H27 SINGLE n 1.092 0.0100 0.983 0.0126 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -173,130 +244,131 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8UN C2 C1 C6 121.906 1.50 -8UN C2 C1 H1 118.965 1.50 -8UN C6 C1 H1 119.130 1.50 -8UN C3 C2 C1 116.679 1.50 -8UN C3 C2 H2 121.831 1.50 -8UN C1 C2 H2 121.490 1.50 -8UN N2 C3 C2 131.329 1.50 -8UN N2 C3 C4 106.072 1.50 -8UN C2 C3 C4 122.599 1.50 -8UN C3 C4 N1 110.066 1.50 -8UN C3 C4 C5 120.210 1.50 -8UN N1 C4 C5 129.724 1.50 -8UN C4 C5 C6 118.403 1.50 -8UN C4 C5 H3 121.007 1.50 -8UN C6 C5 H3 120.590 1.50 -8UN C1 C6 C5 120.211 1.50 -8UN C1 C6 C11 120.187 2.89 -8UN C5 C6 C11 119.593 2.70 -8UN N3 C12 C17 120.304 2.93 -8UN N3 C12 C13 120.304 2.93 -8UN C17 C12 C13 119.393 1.50 -8UN C12 C13 C14 120.086 1.50 -8UN C12 C13 H4 119.857 1.50 -8UN C14 C13 H4 120.057 1.50 -8UN C13 C14 C15 120.197 1.50 -8UN C13 C14 H5 119.521 1.50 -8UN C15 C14 H5 120.283 1.50 -8UN C16 C15 C14 120.039 1.50 -8UN C16 C15 C30 119.981 1.50 -8UN C14 C15 C30 119.981 1.50 -8UN C17 C16 C15 120.197 1.50 -8UN C17 C16 H6 119.521 1.50 -8UN C15 C16 H6 120.283 1.50 -8UN C12 C17 C16 120.086 1.50 -8UN C12 C17 H7 119.857 1.50 -8UN C16 C17 H7 120.057 1.50 -8UN C24 C25 C26 112.072 1.50 -8UN C24 C25 H8 109.267 1.50 -8UN C24 C25 H9 109.267 1.50 -8UN C26 C25 H8 109.162 1.50 -8UN C26 C25 H9 109.162 1.50 -8UN H8 C25 H9 107.919 1.50 -8UN C25 C26 C9 111.163 2.25 -8UN C25 C26 C27 109.460 1.50 -8UN C25 C26 H10 107.583 1.50 -8UN C9 C26 C27 111.163 2.25 -8UN C9 C26 H10 107.642 1.65 -8UN C27 C26 H10 107.583 1.50 -8UN C26 C27 C28 112.072 1.50 -8UN C26 C27 H11 109.162 1.50 -8UN C26 C27 H12 109.162 1.50 -8UN C28 C27 H11 109.267 1.50 -8UN C28 C27 H12 109.267 1.50 -8UN H11 C27 H12 107.919 1.50 -8UN C24 C29 C28 111.038 1.50 -8UN C24 C29 H13 109.386 1.50 -8UN C24 C29 H14 109.386 1.50 -8UN C28 C29 H13 109.386 1.50 -8UN C28 C29 H14 109.386 1.50 -8UN H13 C29 H14 108.036 1.50 -8UN C15 C30 N4 177.968 1.50 -8UN C7 N1 C4 105.182 1.50 -8UN C8 C7 N2 123.983 1.50 -8UN C8 C7 N1 122.570 2.12 -8UN N2 C7 N1 113.448 1.50 -8UN C9 N2 C7 124.795 3.00 -8UN C9 N2 C3 124.908 2.72 -8UN C7 N2 C3 106.123 1.50 -8UN C22 C8 C18 119.243 1.64 -8UN C22 C8 C7 120.379 1.80 -8UN C18 C8 C7 120.379 1.80 -8UN C10 C9 C26 113.198 2.74 -8UN C10 C9 N2 111.989 1.71 -8UN C10 C9 H15 107.629 1.50 -8UN C26 C9 N2 112.573 1.57 -8UN C26 C9 H15 109.342 1.50 -8UN N2 C9 H15 109.177 1.50 -8UN C9 C10 H16 109.532 1.50 -8UN C9 C10 H17 109.532 1.50 -8UN C9 C10 H18 109.532 1.50 -8UN H16 C10 H17 109.399 1.50 -8UN H16 C10 H18 109.399 1.50 -8UN H17 C10 H18 109.399 1.50 -8UN C6 C11 O1 120.941 1.50 -8UN C6 C11 N3 115.889 1.50 -8UN O1 C11 N3 123.170 1.50 -8UN C11 N3 C12 126.750 1.50 -8UN C11 N3 H19 117.086 2.38 -8UN C12 N3 H19 116.164 1.66 -8UN C19 C18 C8 118.514 1.50 -8UN C19 C18 H20 121.560 1.50 -8UN C8 C18 H20 119.925 1.50 -8UN C20 C19 O3 109.890 1.50 -8UN C20 C19 C18 122.231 1.50 -8UN O3 C19 C18 127.878 1.50 -8UN O2 C20 C21 128.254 1.50 -8UN O2 C20 C19 110.465 1.50 -8UN C21 C20 C19 121.281 1.50 -8UN C20 C21 C22 118.649 1.50 -8UN C20 C21 H21 120.838 1.50 -8UN C22 C21 H21 120.514 1.50 -8UN C21 C22 BR1 119.164 1.50 -8UN C21 C22 C8 120.082 1.50 -8UN BR1 C22 C8 120.753 1.61 -8UN C23 O2 C20 105.409 1.50 -8UN O2 C23 O3 108.187 1.50 -8UN O2 C23 H22 109.983 1.50 -8UN O2 C23 H23 109.983 1.50 -8UN O3 C23 H22 109.983 1.50 -8UN O3 C23 H23 109.983 1.50 -8UN H22 C23 H23 108.633 1.82 -8UN C23 O3 C19 105.409 1.50 -8UN C25 C24 C29 111.360 1.50 -8UN C25 C24 H24 109.388 1.50 -8UN C25 C24 H25 109.388 1.50 -8UN C29 C24 H24 109.386 1.50 -8UN C29 C24 H25 109.386 1.50 -8UN H24 C24 H25 108.036 1.50 -8UN C29 C28 C27 111.360 1.50 -8UN C29 C28 H26 109.386 1.50 -8UN C29 C28 H27 109.386 1.50 -8UN C27 C28 H26 109.388 1.50 -8UN C27 C28 H27 109.388 1.50 -8UN H26 C28 H27 108.036 1.50 +8UN C2 C1 C6 122.050 1.50 +8UN C2 C1 H1 118.855 1.50 +8UN C6 C1 H1 119.090 1.50 +8UN C3 C2 C1 116.745 1.50 +8UN C3 C2 H2 121.802 1.50 +8UN C1 C2 H2 121.453 1.50 +8UN N2 C3 C2 131.323 2.15 +8UN N2 C3 C4 106.228 1.50 +8UN C2 C3 C4 122.449 1.50 +8UN C3 C4 N1 109.954 1.50 +8UN C3 C4 C5 120.169 1.50 +8UN N1 C4 C5 129.876 1.50 +8UN C4 C5 C6 118.499 1.50 +8UN C4 C5 H3 120.658 1.50 +8UN C6 C5 H3 120.843 1.50 +8UN C1 C6 C5 120.092 1.50 +8UN C1 C6 C11 120.272 3.00 +8UN C5 C6 C11 119.636 3.00 +8UN N3 C12 C17 120.376 3.00 +8UN N3 C12 C13 120.376 3.00 +8UN C17 C12 C13 119.247 1.50 +8UN C12 C13 C14 120.027 1.50 +8UN C12 C13 H4 119.875 1.50 +8UN C14 C13 H4 120.098 1.50 +8UN C13 C14 C15 120.381 1.50 +8UN C13 C14 H5 119.449 1.50 +8UN C15 C14 H5 120.170 1.50 +8UN C16 C15 C14 119.937 1.50 +8UN C16 C15 C30 120.031 1.50 +8UN C14 C15 C30 120.031 1.50 +8UN C17 C16 C15 120.381 1.50 +8UN C17 C16 H6 119.449 1.50 +8UN C15 C16 H6 120.170 1.50 +8UN C12 C17 C16 120.027 1.50 +8UN C12 C17 H7 119.875 1.50 +8UN C16 C17 H7 120.098 1.50 +8UN C24 C25 C26 112.157 1.50 +8UN C24 C25 H8 109.268 1.50 +8UN C24 C25 H9 109.268 1.50 +8UN C26 C25 H8 109.154 1.50 +8UN C26 C25 H9 109.154 1.50 +8UN H8 C25 H9 107.916 1.50 +8UN C25 C26 C9 112.957 3.00 +8UN C25 C26 C27 109.566 1.50 +8UN C25 C26 H10 107.539 2.72 +8UN C9 C26 C27 112.957 3.00 +8UN C9 C26 H10 106.560 1.50 +8UN C27 C26 H10 107.539 2.72 +8UN C26 C27 C28 112.157 1.50 +8UN C26 C27 H11 109.154 1.50 +8UN C26 C27 H12 109.154 1.50 +8UN C28 C27 H11 109.268 1.50 +8UN C28 C27 H12 109.268 1.50 +8UN H11 C27 H12 107.916 1.50 +8UN C24 C29 C28 111.147 2.99 +8UN C24 C29 H13 109.360 1.50 +8UN C24 C29 H14 109.360 1.50 +8UN C28 C29 H13 109.360 1.50 +8UN C28 C29 H14 109.360 1.50 +8UN H13 C29 H14 108.037 1.50 +8UN C15 C30 N4 180.000 3.00 +8UN C7 N1 C4 105.287 1.50 +8UN C8 C7 N2 124.423 2.14 +8UN C8 C7 N1 123.878 1.50 +8UN N2 C7 N1 111.699 1.50 +8UN C9 N2 C7 127.135 1.72 +8UN C9 N2 C3 126.033 1.86 +8UN C7 N2 C3 106.831 1.50 +8UN C22 C8 C18 119.446 2.74 +8UN C22 C8 C7 120.277 3.00 +8UN C18 C8 C7 120.277 3.00 +8UN C10 C9 C26 113.640 1.50 +8UN C10 C9 N2 110.675 1.50 +8UN C10 C9 H15 107.619 1.50 +8UN C26 C9 N2 112.496 2.47 +8UN C26 C9 H15 106.690 1.50 +8UN N2 C9 H15 107.469 1.50 +8UN C9 C10 H16 109.531 1.50 +8UN C9 C10 H17 109.531 1.50 +8UN C9 C10 H18 109.531 1.50 +8UN H16 C10 H17 109.379 1.50 +8UN H16 C10 H18 109.379 1.50 +8UN H17 C10 H18 109.379 1.50 +8UN C6 C11 O1 120.902 1.80 +8UN C6 C11 N3 115.873 2.04 +8UN O1 C11 N3 123.221 1.50 +8UN C11 N3 C12 126.678 2.34 +8UN C11 N3 H19 117.058 3.00 +8UN C12 N3 H19 116.264 3.00 +8UN C19 C18 C8 118.722 1.50 +8UN C19 C18 H20 121.473 1.50 +8UN C8 C18 H20 119.805 1.50 +8UN C20 C19 O3 109.742 1.50 +8UN C20 C19 C18 122.540 1.50 +8UN O3 C19 C18 127.718 1.50 +8UN O2 C20 C21 128.219 1.50 +8UN O2 C20 C19 109.891 1.50 +8UN C21 C20 C19 121.890 1.50 +8UN C20 C21 C22 117.071 1.50 +8UN C20 C21 H21 121.788 1.50 +8UN C22 C21 H21 121.142 1.50 +8UN C21 C22 BR1 119.039 1.50 +8UN C21 C22 C8 120.332 1.50 +8UN BR1 C22 C8 120.629 2.33 +8UN C23 O2 C20 105.344 1.50 +8UN O2 C23 O3 108.132 1.50 +8UN O2 C23 H22 109.979 1.50 +8UN O2 C23 H23 109.979 1.50 +8UN O3 C23 H22 109.979 1.50 +8UN O3 C23 H23 109.979 1.50 +8UN H22 C23 H23 108.711 3.00 +8UN C23 O3 C19 105.344 1.50 +8UN C25 C24 C29 111.387 2.17 +8UN C25 C24 H24 109.341 1.50 +8UN C25 C24 H25 109.341 1.50 +8UN C29 C24 H24 109.360 1.50 +8UN C29 C24 H25 109.360 1.50 +8UN H24 C24 H25 108.037 1.50 +8UN C29 C28 C27 111.387 2.17 +8UN C29 C28 H26 109.360 1.50 +8UN C29 C28 H27 109.360 1.50 +8UN C27 C28 H26 109.341 1.50 +8UN C27 C28 H27 109.341 1.50 +8UN H26 C28 H27 108.037 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -307,46 +379,46 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8UN const_41 C6 C1 C2 C3 0.000 10.0 2 -8UN const_78 C2 C1 C6 C11 180.000 10.0 2 -8UN const_sp2_sp2_5 C15 C16 C17 C12 0.000 5.0 2 -8UN sp3_sp3_54 C24 C25 C26 C9 60.000 10.0 3 -8UN sp3_sp3_7 C29 C24 C25 C26 60.000 10.0 3 -8UN sp3_sp3_46 C9 C26 C27 C28 -60.000 10.0 3 -8UN sp3_sp3_73 C25 C26 C9 C10 60.000 10.0 3 -8UN sp3_sp3_34 C26 C27 C28 C29 -60.000 10.0 3 -8UN sp3_sp3_16 C25 C24 C29 C28 -60.000 10.0 3 -8UN sp3_sp3_25 C27 C28 C29 C24 60.000 10.0 3 -8UN const_70 C8 C7 N1 C4 180.000 10.0 2 -8UN const_68 C8 C7 N2 C9 0.000 10.0 2 -8UN sp2_sp2_5 N2 C7 C8 C22 180.000 5.0 2 -8UN sp2_sp3_1 C7 N2 C9 C10 150.000 10.0 6 -8UN const_46 C1 C2 C3 N2 180.000 10.0 2 -8UN const_73 C19 C18 C8 C22 0.000 10.0 2 -8UN const_23 BR1 C22 C8 C18 180.000 10.0 2 -8UN sp3_sp3_61 H16 C10 C9 C26 180.000 10.0 3 -8UN sp2_sp2_15 O1 C11 N3 C12 0.000 5.0 2 -8UN const_37 C8 C18 C19 C20 0.000 10.0 2 -8UN const_33 O3 C19 C20 O2 0.000 10.0 2 -8UN sp2_sp2_3 C20 C19 O3 C23 0.000 5.0 2 -8UN const_31 O2 C20 C21 C22 180.000 10.0 2 -8UN sp2_sp2_2 C21 C20 O2 C23 180.000 5.0 2 -8UN const_26 C20 C21 C22 BR1 180.000 10.0 2 -8UN const_64 C2 C3 N2 C9 0.000 10.0 2 -8UN const_49 N2 C3 C4 N1 0.000 10.0 2 -8UN sp3_sp3_1 O3 C23 O2 C20 60.000 10.0 3 -8UN sp3_sp3_4 O2 C23 O3 C19 -60.000 10.0 3 -8UN const_71 C3 C4 N1 C7 0.000 10.0 2 -8UN const_53 C3 C4 C5 C6 0.000 10.0 2 -8UN const_58 C4 C5 C6 C11 180.000 10.0 2 -8UN sp2_sp2_11 O1 C11 C6 C1 0.000 5.0 2 -8UN const_sp2_sp2_3 N3 C12 C17 C16 180.000 5.0 2 -8UN sp2_sp2_17 C17 C12 N3 C11 180.000 5.0 2 -8UN const_83 N3 C12 C13 C14 180.000 10.0 2 -8UN const_17 C12 C13 C14 C15 0.000 10.0 2 -8UN const_14 C13 C14 C15 C30 180.000 10.0 2 -8UN const_11 C30 C15 C16 C17 180.000 10.0 2 -8UN other_tor_1 N4 C30 C15 C16 90.000 10.0 1 +8UN const_0 C6 C1 C2 C3 0.000 0.0 1 +8UN const_1 C2 C1 C6 C11 180.000 0.0 1 +8UN const_2 C15 C16 C17 C12 0.000 0.0 1 +8UN sp3_sp3_1 C24 C25 C26 C9 60.000 10.0 3 +8UN sp3_sp3_2 C29 C24 C25 C26 60.000 10.0 3 +8UN sp3_sp3_3 C9 C26 C27 C28 -60.000 10.0 3 +8UN sp3_sp3_4 C25 C26 C9 C10 60.000 10.0 3 +8UN sp3_sp3_5 C26 C27 C28 C29 -60.000 10.0 3 +8UN sp3_sp3_6 C25 C24 C29 C28 -60.000 10.0 3 +8UN sp3_sp3_7 C27 C28 C29 C24 60.000 10.0 3 +8UN const_3 C8 C7 N1 C4 180.000 0.0 1 +8UN const_4 C8 C7 N2 C9 0.000 0.0 1 +8UN sp2_sp2_1 N2 C7 C8 C22 180.000 5.0 2 +8UN sp2_sp3_1 C7 N2 C9 C10 150.000 20.0 6 +8UN const_5 C1 C2 C3 N2 180.000 0.0 1 +8UN const_6 C19 C18 C8 C22 0.000 0.0 1 +8UN const_7 BR1 C22 C8 C18 180.000 0.0 1 +8UN sp3_sp3_8 H16 C10 C9 C26 180.000 10.0 3 +8UN sp2_sp2_2 O1 C11 N3 C12 0.000 5.0 2 +8UN const_8 C8 C18 C19 C20 0.000 0.0 1 +8UN const_9 O3 C19 C20 O2 0.000 0.0 1 +8UN sp2_sp2_3 C20 C19 O3 C23 0.000 5.0 1 +8UN const_10 O2 C20 C21 C22 180.000 0.0 1 +8UN sp2_sp2_4 C21 C20 O2 C23 180.000 5.0 1 +8UN const_11 C20 C21 C22 BR1 180.000 0.0 1 +8UN const_12 C2 C3 N2 C9 0.000 0.0 1 +8UN const_13 N2 C3 C4 N1 0.000 0.0 1 +8UN sp2_sp3_2 O3 C23 O2 C20 60.000 20.0 3 +8UN sp2_sp3_3 O2 C23 O3 C19 -60.000 20.0 3 +8UN const_14 C3 C4 N1 C7 0.000 0.0 1 +8UN const_15 C3 C4 C5 C6 0.000 0.0 1 +8UN const_16 C4 C5 C6 C11 180.000 0.0 1 +8UN sp2_sp2_5 O1 C11 C6 C1 0.000 5.0 2 +8UN const_17 N3 C12 C17 C16 180.000 0.0 1 +8UN sp2_sp2_6 C17 C12 N3 C11 180.000 5.0 2 +8UN const_18 N3 C12 C13 C14 180.000 0.0 1 +8UN const_19 C12 C13 C14 C15 0.000 0.0 1 +8UN const_20 C13 C14 C15 C30 180.000 0.0 1 +8UN const_21 C30 C15 C16 C17 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -355,78 +427,127 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8UN chir_1 C26 C9 C25 C27 both -8UN chir_2 C9 N2 C26 C10 positive +8UN chir_1 C9 N2 C26 C10 positive +8UN chir_2 C26 C9 C25 C27 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8UN plan-1 C1 0.020 -8UN plan-1 C11 0.020 -8UN plan-1 C2 0.020 -8UN plan-1 C3 0.020 -8UN plan-1 C4 0.020 -8UN plan-1 C5 0.020 -8UN plan-1 C6 0.020 -8UN plan-1 C7 0.020 -8UN plan-1 C8 0.020 -8UN plan-1 C9 0.020 -8UN plan-1 H1 0.020 -8UN plan-1 H2 0.020 -8UN plan-1 H3 0.020 -8UN plan-1 N1 0.020 -8UN plan-1 N2 0.020 -8UN plan-2 C12 0.020 -8UN plan-2 C13 0.020 -8UN plan-2 C14 0.020 -8UN plan-2 C15 0.020 -8UN plan-2 C16 0.020 -8UN plan-2 C17 0.020 -8UN plan-2 C30 0.020 -8UN plan-2 H4 0.020 -8UN plan-2 H5 0.020 -8UN plan-2 H6 0.020 -8UN plan-2 H7 0.020 -8UN plan-2 N3 0.020 -8UN plan-3 BR1 0.020 -8UN plan-3 C18 0.020 -8UN plan-3 C19 0.020 -8UN plan-3 C20 0.020 -8UN plan-3 C21 0.020 -8UN plan-3 C22 0.020 -8UN plan-3 C7 0.020 -8UN plan-3 C8 0.020 -8UN plan-3 H20 0.020 -8UN plan-3 H21 0.020 -8UN plan-3 O2 0.020 -8UN plan-3 O3 0.020 -8UN plan-4 C11 0.020 -8UN plan-4 C6 0.020 -8UN plan-4 N3 0.020 -8UN plan-4 O1 0.020 -8UN plan-5 C11 0.020 -8UN plan-5 C12 0.020 -8UN plan-5 H19 0.020 -8UN plan-5 N3 0.020 +8UN plan-1 C1 0.020 +8UN plan-1 C11 0.020 +8UN plan-1 C2 0.020 +8UN plan-1 C3 0.020 +8UN plan-1 C4 0.020 +8UN plan-1 C5 0.020 +8UN plan-1 C6 0.020 +8UN plan-1 H1 0.020 +8UN plan-1 H2 0.020 +8UN plan-1 H3 0.020 +8UN plan-1 N1 0.020 +8UN plan-1 N2 0.020 +8UN plan-2 C12 0.020 +8UN plan-2 C13 0.020 +8UN plan-2 C14 0.020 +8UN plan-2 C15 0.020 +8UN plan-2 C16 0.020 +8UN plan-2 C17 0.020 +8UN plan-2 C30 0.020 +8UN plan-2 H4 0.020 +8UN plan-2 H5 0.020 +8UN plan-2 H6 0.020 +8UN plan-2 H7 0.020 +8UN plan-2 N3 0.020 +8UN plan-3 C2 0.020 +8UN plan-3 C3 0.020 +8UN plan-3 C4 0.020 +8UN plan-3 C5 0.020 +8UN plan-3 C7 0.020 +8UN plan-3 C8 0.020 +8UN plan-3 C9 0.020 +8UN plan-3 N1 0.020 +8UN plan-3 N2 0.020 +8UN plan-4 BR1 0.020 +8UN plan-4 C18 0.020 +8UN plan-4 C19 0.020 +8UN plan-4 C20 0.020 +8UN plan-4 C21 0.020 +8UN plan-4 C22 0.020 +8UN plan-4 C7 0.020 +8UN plan-4 C8 0.020 +8UN plan-4 H20 0.020 +8UN plan-4 H21 0.020 +8UN plan-4 O2 0.020 +8UN plan-4 O3 0.020 +8UN plan-5 C11 0.020 +8UN plan-5 C6 0.020 +8UN plan-5 N3 0.020 +8UN plan-5 O1 0.020 +8UN plan-6 C11 0.020 +8UN plan-6 C12 0.020 +8UN plan-6 H19 0.020 +8UN plan-6 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8UN ring-1 C1 YES +8UN ring-1 C2 YES +8UN ring-1 C3 YES +8UN ring-1 C4 YES +8UN ring-1 C5 YES +8UN ring-1 C6 YES +8UN ring-2 C12 YES +8UN ring-2 C13 YES +8UN ring-2 C14 YES +8UN ring-2 C15 YES +8UN ring-2 C16 YES +8UN ring-2 C17 YES +8UN ring-3 C25 NO +8UN ring-3 C26 NO +8UN ring-3 C27 NO +8UN ring-3 C29 NO +8UN ring-3 C24 NO +8UN ring-3 C28 NO +8UN ring-4 C3 YES +8UN ring-4 C4 YES +8UN ring-4 N1 YES +8UN ring-4 C7 YES +8UN ring-4 N2 YES +8UN ring-5 C8 YES +8UN ring-5 C18 YES +8UN ring-5 C19 YES +8UN ring-5 C20 YES +8UN ring-5 C21 YES +8UN ring-5 C22 YES +8UN ring-6 C19 NO +8UN ring-6 C20 NO +8UN ring-6 O2 NO +8UN ring-6 C23 NO +8UN ring-6 O3 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8UN InChI InChI 1.03 InChI=1S/C30H27BrN4O3/c1-18(20-5-3-2-4-6-20)35-26-12-9-21(30(36)33-22-10-7-19(16-32)8-11-22)13-25(26)34-29(35)23-14-27-28(15-24(23)31)38-17-37-27/h7-15,18,20H,2-6,17H2,1H3,(H,33,36)/t18-/m0/s1 -8UN InChIKey InChI 1.03 FJAOGFGHTPYADT-SFHVURJKSA-N -8UN SMILES_CANONICAL CACTVS 3.385 C[C@@H](C1CCCCC1)n2c3ccc(cc3nc2c4cc5OCOc5cc4Br)C(=O)Nc6ccc(cc6)C#N -8UN SMILES CACTVS 3.385 C[CH](C1CCCCC1)n2c3ccc(cc3nc2c4cc5OCOc5cc4Br)C(=O)Nc6ccc(cc6)C#N -8UN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C[C@@H](C1CCCCC1)n2c3ccc(cc3nc2c4cc5c(cc4Br)OCO5)C(=O)Nc6ccc(cc6)C#N -8UN SMILES "OpenEye OEToolkits" 2.0.6 CC(C1CCCCC1)n2c3ccc(cc3nc2c4cc5c(cc4Br)OCO5)C(=O)Nc6ccc(cc6)C#N +8UN InChI InChI 1.03 "InChI=1S/C30H27BrN4O3/c1-18(20-5-3-2-4-6-20)35-26-12-9-21(30(36)33-22-10-7-19(16-32)8-11-22)13-25(26)34-29(35)23-14-27-28(15-24(23)31)38-17-37-27/h7-15,18,20H,2-6,17H2,1H3,(H,33,36)/t18-/m0/s1" +8UN InChIKey InChI 1.03 FJAOGFGHTPYADT-SFHVURJKSA-N +8UN SMILES_CANONICAL CACTVS 3.385 "C[C@@H](C1CCCCC1)n2c3ccc(cc3nc2c4cc5OCOc5cc4Br)C(=O)Nc6ccc(cc6)C#N" +8UN SMILES CACTVS 3.385 "C[CH](C1CCCCC1)n2c3ccc(cc3nc2c4cc5OCOc5cc4Br)C(=O)Nc6ccc(cc6)C#N" +8UN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](C1CCCCC1)n2c3ccc(cc3nc2c4cc5c(cc4Br)OCO5)C(=O)Nc6ccc(cc6)C#N" +8UN SMILES "OpenEye OEToolkits" 2.0.6 "CC(C1CCCCC1)n2c3ccc(cc3nc2c4cc5c(cc4Br)OCO5)C(=O)Nc6ccc(cc6)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8UN acedrg 243 "dictionary generator" -8UN acedrg_database 11 "data source" -8UN rdkit 2017.03.2 "Chemoinformatics tool" -8UN refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8UN acedrg 326 "dictionary generator" +8UN acedrg_database 12 "data source" +8UN rdkit 2023.03.3 "Chemoinformatics tool" +8UN servalcat 0.4.120 'optimization tool' diff --git a/8/8UO.cif b/8/8UO.cif index 6bd634b65..64a3530c8 100644 --- a/8/8UO.cif +++ b/8/8UO.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,152 +7,219 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8UO 8UO "2-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidin-4-yl]ethanoic acid" NON-POLYMER 60 33 . -# +8UO 8UO "2-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidin-4-yl]ethanoic acid" NON-POLYMER 60 33 . + data_comp_8UO -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8UO C4 C CT 0 20.611 14.537 96.893 -8UO C14 C CH1 0 21.985 14.737 97.632 -8UO C5 C CR56 0 20.864 14.352 95.418 -8UO C6 C CR56 0 20.799 13.075 94.859 -8UO C8 C CSP 0 19.472 13.263 98.773 -8UO C13 C CH3 0 21.318 16.682 94.333 -8UO C15 C CH3 0 22.780 15.965 97.188 -8UO C16 C CR6 0 19.553 15.652 97.152 -8UO C20 C CR16 0 18.404 15.695 96.357 -8UO C19 C CR6 0 17.420 16.676 96.559 -8UO C18 C CR6 0 18.711 17.545 98.369 -8UO N11 N NR5 0 21.238 14.429 93.277 -8UO C2 C CR6 0 20.003 12.020 96.758 -8UO N7 N NH2 0 19.511 10.836 97.150 -8UO C3 C CR6 0 20.015 13.237 97.466 -8UO O1 O O2 0 20.541 11.898 95.508 -8UO C10 C CR5 0 21.136 15.206 94.372 -8UO O33 O O 0 13.749 14.119 91.166 -8UO C31 C C 0 13.006 14.591 92.049 -8UO O32 O OC -1 11.945 15.205 91.820 -8UO C29 C CH2 0 13.419 14.406 93.500 -8UO C26 C CH1 0 14.154 15.595 94.121 -8UO C25 C CH2 0 14.133 15.530 95.648 -8UO C24 C CH2 0 14.908 16.670 96.280 -8UO C27 C CH2 0 15.598 15.681 93.628 -8UO C28 C CH2 0 16.350 16.827 94.275 -8UO N23 N NR6 0 16.295 16.720 95.755 -8UO C30 C CR16 0 17.591 17.607 97.587 -8UO F21 F F 0 18.871 18.455 99.368 -8UO C17 C CR16 0 19.679 16.591 98.182 -8UO C22 C CH3 0 22.934 13.535 97.601 -8UO N9 N NSP 0 19.080 13.301 99.853 -8UO N12 N NRD5 0 21.031 13.113 93.563 -8UO H1 H H 0 21.797 14.877 98.589 -8UO H2 H H 0 20.766 17.098 95.010 -8UO H3 H H 0 21.061 17.016 93.461 -8UO H4 H H 0 22.247 16.898 94.498 -8UO H5 H H 0 22.188 16.725 97.065 -8UO H6 H H 0 23.234 15.774 96.350 -8UO H7 H H 0 23.441 16.184 97.867 -8UO H8 H H 0 18.289 15.067 95.664 -8UO H9 H H 0 21.419 14.723 92.450 -8UO H10 H H 0 19.133 10.753 97.925 -8UO H11 H H 0 19.569 10.143 96.627 -8UO H13 H H 0 14.002 13.621 93.558 -8UO H14 H H 0 12.615 14.229 94.029 -8UO H15 H H 0 13.679 16.421 93.838 -8UO H16 H H 0 13.206 15.559 95.954 -8UO H17 H H 0 14.516 14.679 95.935 -8UO H18 H H 0 14.931 16.549 97.254 -8UO H19 H H 0 14.458 17.520 96.086 -8UO H20 H H 0 15.598 15.799 92.659 -8UO H21 H H 0 16.053 14.840 93.827 -8UO H22 H H 0 15.950 17.679 93.998 -8UO H23 H H 0 17.285 16.815 93.978 -8UO H24 H H 0 16.935 18.268 97.733 -8UO H25 H H 0 20.432 16.585 98.734 -8UO H26 H H 0 22.962 13.149 96.710 -8UO H27 H H 0 22.633 12.861 98.235 -8UO H28 H H 0 23.831 13.821 97.850 +8UO C4 C1 C CT 0 20.769 14.529 97.002 +8UO C14 C2 C CH1 0 22.201 14.785 97.670 +8UO C5 C3 C CR56 0 20.971 14.280 95.519 +8UO C6 C4 C CR56 0 20.847 12.982 95.004 +8UO C8 C5 C CSP 0 19.734 13.275 99.001 +8UO C13 C6 C CH3 0 21.450 16.502 94.187 +8UO C15 C7 C CH3 0 22.883 16.150 97.385 +8UO C16 C8 C CR6 0 19.629 15.567 97.262 +8UO C20 C9 C CR16 0 18.553 15.650 96.370 +8UO C19 C10 C CR6 0 17.449 16.505 96.530 +8UO C18 C11 C CR6 0 18.535 17.273 98.534 +8UO N11 N1 N NH1 0 21.266 14.193 93.353 +8UO C2 C12 C CR6 0 20.230 12.013 97.036 +8UO N7 N2 N NH2 0 19.918 10.812 97.545 +8UO C3 C13 C CR6 0 20.219 13.227 97.666 +8UO O1 O1 O O 0 20.582 11.849 95.720 +8UO C10 C14 C CR5 0 21.231 15.046 94.395 +8UO O33 O2 O O 0 13.271 14.075 91.120 +8UO C31 C15 C C 0 12.681 14.872 91.892 +8UO O32 O3 O OC -1 11.870 15.751 91.505 +8UO C29 C16 C CH2 0 12.966 14.770 93.382 +8UO C26 C17 C CH1 0 14.037 15.760 93.883 +8UO C25 C18 C CH2 0 13.912 16.066 95.383 +8UO C24 C19 C CH2 0 14.975 17.043 95.877 +8UO C27 C20 C CH2 0 15.472 15.296 93.593 +8UO C28 C21 C CH2 0 16.513 16.301 94.079 +8UO N23 N3 N NH0 0 16.361 16.611 95.531 +8UO C30 C22 C CR16 0 17.493 17.362 97.640 +8UO F21 F1 F F 0 18.523 18.094 99.618 +8UO C17 C23 C CR16 0 19.579 16.404 98.377 +8UO C22 C24 C CH3 0 23.290 13.685 97.495 +8UO N9 N4 N NSP 0 19.345 13.313 100.076 +8UO N12 N5 N N20 0 21.042 12.898 93.700 +8UO H1 H1 H H 0 22.057 14.806 98.651 +8UO H2 H2 H H 0 20.951 17.001 94.848 +8UO H3 H3 H H 0 21.149 16.750 93.302 +8UO H4 H4 H H 0 22.391 16.703 94.275 +8UO H5 H5 H H 0 23.357 16.117 96.537 +8UO H6 H6 H H 0 23.513 16.356 98.098 +8UO H7 H7 H H 0 22.214 16.851 97.343 +8UO H8 H8 H H 0 18.558 15.074 95.631 +8UO H9 H9 H H 0 21.421 14.422 92.521 +8UO H10 H10 H H 0 19.953 10.096 97.046 +8UO H11 H11 H H 0 19.681 10.725 98.378 +8UO H13 H13 H H 0 13.239 13.848 93.583 +8UO H14 H14 H H 0 12.118 14.941 93.850 +8UO H15 H15 H H 0 13.890 16.613 93.391 +8UO H16 H16 H H 0 13.984 15.231 95.891 +8UO H17 H17 H H 0 13.027 16.445 95.558 +8UO H18 H18 H H 0 14.885 17.126 96.854 +8UO H19 H19 H H 0 14.805 17.933 95.485 +8UO H20 H20 H H 0 15.579 15.169 92.627 +8UO H21 H21 H H 0 15.630 14.432 94.027 +8UO H22 H22 H H 0 16.423 17.135 93.560 +8UO H23 H23 H H 0 17.411 15.940 93.900 +8UO H24 H24 H H 0 16.797 17.987 97.814 +8UO H25 H25 H H 0 20.268 16.384 99.012 +8UO H26 H26 H H 0 22.926 12.817 97.729 +8UO H27 H27 H H 0 24.047 13.873 98.077 +8UO H28 H28 H H 0 23.594 13.664 96.571 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8UO C4 C[6](C[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]C)(CCCH){1|C<4>,1|N<2>,1|O<2>,2|C<3>,2|H<1>,2|N<3>} +8UO C14 C(C[6]C[5a,6]C[6a]C[6])(CH3)2(H) +8UO C5 C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]C)(C[5a]N[5a]C){1|C<2>,1|H<1>,3|C<3>} +8UO C6 C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(O[6]C[6]){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +8UO C8 C(C[6]C[6]2)(N) +8UO C13 C(C[5a]C[5a,6]N[5a])(H)3 +8UO C15 C(CC[6]CH)(H)3 +8UO C16 C[6a](C[6]C[5a,6]C[6]C)(C[6a]C[6a]H)2{1|C<2>,1|F<1>,1|N<3>,4|C<3>} +8UO C20 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]N[6])(H){2|H<1>,3|C<3>,3|C<4>} +8UO C19 C[6a](C[6a]C[6a]H)2(N[6]C[6]2){1|C<3>,1|F<1>,3|C<4>,4|H<1>} +8UO C18 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|C<4>,1|N<3>} +8UO N11 N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<4>,1|O<2>} +8UO C2 C[6](O[6]C[5a,6])(C[6]C[6]C)(NHH){1|C<4>,1|N<2>,2|C<3>} +8UO N7 N(C[6]C[6]O[6])(H)2 +8UO C3 C[6](C[6]C[5a,6]C[6a]C)(C[6]O[6]N)(CN){4|C<3>} +8UO O1 O[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]N){1|C<2>,1|C<3>,1|C<4>,1|N<3>} +8UO C10 C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3){1|C<4>,1|O<2>,2|C<3>} +8UO O33 O(CCO) +8UO C31 C(CC[6]HH)(O)2 +8UO O32 O(CCO) +8UO C29 C(C[6]C[6]2H)(COO)(H)2 +8UO C26 C[6](C[6]C[6]HH)2(CCHH)(H){1|N<3>,4|H<1>} +8UO C25 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +8UO C24 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{2|C<3>,2|C<4>,3|H<1>} +8UO C27 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +8UO C28 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{2|C<3>,2|C<4>,3|H<1>} +8UO N23 N[6](C[6a]C[6a]2)(C[6]C[6]HH)2{1|C<4>,2|C<3>,6|H<1>} +8UO C30 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]F)(H){1|C<3>,2|C<4>,2|H<1>} +8UO F21 F(C[6a]C[6a]2) +8UO C17 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]F)(H){1|C<4>,2|H<1>,3|C<3>} +8UO C22 C(CC[6]CH)(H)3 +8UO N9 N(CC[6]) +8UO N12 N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H){1|C<3>,2|C<4>} +8UO H1 H(CC[6]CC) +8UO H2 H(CC[5a]HH) +8UO H3 H(CC[5a]HH) +8UO H4 H(CC[5a]HH) +8UO H5 H(CCHH) +8UO H6 H(CCHH) +8UO H7 H(CCHH) +8UO H8 H(C[6a]C[6a]2) +8UO H9 H(N[5a]C[5a]N[5a]) +8UO H10 H(NC[6]H) +8UO H11 H(NC[6]H) +8UO H13 H(CC[6]CH) +8UO H14 H(CC[6]CH) +8UO H15 H(C[6]C[6]2C) +8UO H16 H(C[6]C[6]2H) +8UO H17 H(C[6]C[6]2H) +8UO H18 H(C[6]C[6]N[6]H) +8UO H19 H(C[6]C[6]N[6]H) +8UO H20 H(C[6]C[6]2H) +8UO H21 H(C[6]C[6]2H) +8UO H22 H(C[6]C[6]N[6]H) +8UO H23 H(C[6]C[6]N[6]H) +8UO H24 H(C[6a]C[6a]2) +8UO H25 H(C[6a]C[6a]2) +8UO H26 H(CCHH) +8UO H27 H(CCHH) +8UO H28 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8UO O33 C31 DOUBLE n 1.247 0.0187 1.247 0.0187 -8UO C31 O32 SINGLE n 1.247 0.0187 1.247 0.0187 -8UO C31 C29 SINGLE n 1.519 0.0108 1.519 0.0108 -8UO C29 C26 SINGLE n 1.529 0.0100 1.529 0.0100 -8UO C26 C27 SINGLE n 1.526 0.0100 1.526 0.0100 -8UO C27 C28 SINGLE n 1.512 0.0167 1.512 0.0167 -8UO N11 N12 SINGLE y 1.361 0.0100 1.361 0.0100 -8UO N11 C10 SINGLE y 1.348 0.0100 1.348 0.0100 -8UO C26 C25 SINGLE n 1.526 0.0100 1.526 0.0100 -8UO C6 N12 DOUBLE y 1.314 0.0100 1.314 0.0100 -8UO C28 N23 SINGLE n 1.475 0.0200 1.475 0.0200 -8UO C13 C10 SINGLE n 1.487 0.0100 1.487 0.0100 -8UO C5 C10 DOUBLE y 1.381 0.0187 1.381 0.0187 -8UO C5 C6 SINGLE y 1.396 0.0200 1.396 0.0200 -8UO C6 O1 SINGLE n 1.368 0.0100 1.368 0.0100 -8UO C25 C24 SINGLE n 1.512 0.0167 1.512 0.0167 -8UO C24 N23 SINGLE n 1.475 0.0200 1.475 0.0200 -8UO C19 N23 SINGLE n 1.379 0.0200 1.379 0.0200 -8UO C4 C5 SINGLE n 1.500 0.0100 1.500 0.0100 -8UO C2 O1 SINGLE n 1.362 0.0100 1.362 0.0100 -8UO C20 C19 DOUBLE y 1.398 0.0122 1.398 0.0122 -8UO C16 C20 SINGLE y 1.387 0.0100 1.387 0.0100 -8UO C19 C30 SINGLE y 1.398 0.0122 1.398 0.0122 -8UO C14 C15 SINGLE n 1.522 0.0129 1.522 0.0129 -8UO C4 C16 SINGLE n 1.547 0.0100 1.547 0.0100 -8UO C4 C14 SINGLE n 1.540 0.0145 1.540 0.0145 -8UO C4 C3 SINGLE n 1.510 0.0182 1.510 0.0182 -8UO C16 C17 DOUBLE y 1.387 0.0100 1.387 0.0100 -8UO C18 C30 DOUBLE y 1.368 0.0111 1.368 0.0111 -8UO C2 C3 DOUBLE n 1.373 0.0200 1.373 0.0200 -8UO C2 N7 SINGLE n 1.337 0.0100 1.337 0.0100 -8UO C14 C22 SINGLE n 1.522 0.0129 1.522 0.0129 -8UO C8 C3 SINGLE n 1.413 0.0100 1.413 0.0100 -8UO C18 C17 SINGLE y 1.368 0.0100 1.368 0.0100 -8UO C18 F21 SINGLE n 1.361 0.0100 1.361 0.0100 -8UO C8 N9 TRIPLE n 1.149 0.0200 1.149 0.0200 -8UO C14 H1 SINGLE n 1.089 0.0100 0.988 0.0188 -8UO C13 H2 SINGLE n 1.089 0.0100 0.968 0.0120 -8UO C13 H3 SINGLE n 1.089 0.0100 0.968 0.0120 -8UO C13 H4 SINGLE n 1.089 0.0100 0.968 0.0120 -8UO C15 H5 SINGLE n 1.089 0.0100 0.973 0.0146 -8UO C15 H6 SINGLE n 1.089 0.0100 0.973 0.0146 -8UO C15 H7 SINGLE n 1.089 0.0100 0.973 0.0146 -8UO C20 H8 SINGLE n 1.082 0.0130 0.943 0.0168 -8UO N11 H9 SINGLE n 1.016 0.0100 0.896 0.0200 -8UO N7 H10 SINGLE n 1.016 0.0100 0.868 0.0193 -8UO N7 H11 SINGLE n 1.016 0.0100 0.868 0.0193 -8UO C29 H13 SINGLE n 1.089 0.0100 0.979 0.0200 -8UO C29 H14 SINGLE n 1.089 0.0100 0.979 0.0200 -8UO C26 H15 SINGLE n 1.089 0.0100 0.994 0.0117 -8UO C25 H16 SINGLE n 1.089 0.0100 0.977 0.0102 -8UO C25 H17 SINGLE n 1.089 0.0100 0.977 0.0102 -8UO C24 H18 SINGLE n 1.089 0.0100 0.981 0.0110 -8UO C24 H19 SINGLE n 1.089 0.0100 0.981 0.0110 -8UO C27 H20 SINGLE n 1.089 0.0100 0.977 0.0102 -8UO C27 H21 SINGLE n 1.089 0.0100 0.977 0.0102 -8UO C28 H22 SINGLE n 1.089 0.0100 0.981 0.0110 -8UO C28 H23 SINGLE n 1.089 0.0100 0.981 0.0110 -8UO C30 H24 SINGLE n 1.082 0.0130 0.943 0.0168 -8UO C17 H25 SINGLE n 1.082 0.0130 0.940 0.0200 -8UO C22 H26 SINGLE n 1.089 0.0100 0.973 0.0146 -8UO C22 H27 SINGLE n 1.089 0.0100 0.973 0.0146 -8UO C22 H28 SINGLE n 1.089 0.0100 0.973 0.0146 +8UO O33 C31 DOUBLE n 1.257 0.0107 1.257 0.0107 +8UO C31 O32 SINGLE n 1.257 0.0107 1.257 0.0107 +8UO C31 C29 SINGLE n 1.518 0.0135 1.518 0.0135 +8UO C29 C26 SINGLE n 1.525 0.0158 1.525 0.0158 +8UO C26 C27 SINGLE n 1.528 0.0100 1.528 0.0100 +8UO C27 C28 SINGLE n 1.520 0.0100 1.520 0.0100 +8UO N11 N12 SINGLE y 1.361 0.0100 1.361 0.0100 +8UO N11 C10 SINGLE y 1.348 0.0100 1.348 0.0100 +8UO C26 C25 SINGLE n 1.528 0.0100 1.528 0.0100 +8UO C6 N12 DOUBLE y 1.320 0.0100 1.320 0.0100 +8UO C28 N23 SINGLE n 1.466 0.0130 1.466 0.0130 +8UO C13 C10 SINGLE n 1.486 0.0100 1.486 0.0100 +8UO C5 C10 DOUBLE y 1.379 0.0100 1.379 0.0100 +8UO C5 C6 SINGLE y 1.395 0.0200 1.395 0.0200 +8UO C6 O1 SINGLE n 1.367 0.0100 1.367 0.0100 +8UO C25 C24 SINGLE n 1.520 0.0100 1.520 0.0100 +8UO C24 N23 SINGLE n 1.466 0.0130 1.466 0.0130 +8UO C19 N23 SINGLE n 1.402 0.0200 1.402 0.0200 +8UO C4 C5 SINGLE n 1.505 0.0100 1.505 0.0100 +8UO C2 O1 SINGLE n 1.368 0.0100 1.368 0.0100 +8UO C20 C19 DOUBLE y 1.393 0.0113 1.393 0.0113 +8UO C16 C20 SINGLE y 1.391 0.0100 1.391 0.0100 +8UO C19 C30 SINGLE y 1.395 0.0113 1.395 0.0113 +8UO C14 C15 SINGLE n 1.526 0.0167 1.526 0.0167 +8UO C4 C16 SINGLE n 1.543 0.0100 1.543 0.0100 +8UO C4 C14 SINGLE n 1.542 0.0152 1.542 0.0152 +8UO C4 C3 SINGLE n 1.522 0.0165 1.522 0.0165 +8UO C16 C17 DOUBLE y 1.389 0.0100 1.389 0.0100 +8UO C18 C30 DOUBLE y 1.379 0.0100 1.379 0.0100 +8UO C2 C3 DOUBLE n 1.358 0.0100 1.358 0.0100 +8UO C2 N7 SINGLE n 1.336 0.0100 1.336 0.0100 +8UO C14 C22 SINGLE n 1.526 0.0167 1.526 0.0167 +8UO C8 C3 SINGLE n 1.416 0.0100 1.416 0.0100 +8UO C18 C17 SINGLE y 1.372 0.0102 1.372 0.0102 +8UO C18 F21 SINGLE n 1.360 0.0122 1.360 0.0122 +8UO C8 N9 TRIPLE n 1.144 0.0144 1.144 0.0144 +8UO C14 H1 SINGLE n 1.092 0.0100 0.992 0.0178 +8UO C13 H2 SINGLE n 1.092 0.0100 0.967 0.0110 +8UO C13 H3 SINGLE n 1.092 0.0100 0.967 0.0110 +8UO C13 H4 SINGLE n 1.092 0.0100 0.967 0.0110 +8UO C15 H5 SINGLE n 1.092 0.0100 0.972 0.0156 +8UO C15 H6 SINGLE n 1.092 0.0100 0.972 0.0156 +8UO C15 H7 SINGLE n 1.092 0.0100 0.972 0.0156 +8UO C20 H8 SINGLE n 1.085 0.0150 0.942 0.0153 +8UO N11 H9 SINGLE n 1.013 0.0120 0.877 0.0200 +8UO N7 H10 SINGLE n 1.013 0.0120 0.872 0.0200 +8UO N7 H11 SINGLE n 1.013 0.0120 0.872 0.0200 +8UO C29 H13 SINGLE n 1.092 0.0100 0.982 0.0139 +8UO C29 H14 SINGLE n 1.092 0.0100 0.982 0.0139 +8UO C26 H15 SINGLE n 1.092 0.0100 0.995 0.0100 +8UO C25 H16 SINGLE n 1.092 0.0100 0.979 0.0100 +8UO C25 H17 SINGLE n 1.092 0.0100 0.979 0.0100 +8UO C24 H18 SINGLE n 1.092 0.0100 0.986 0.0112 +8UO C24 H19 SINGLE n 1.092 0.0100 0.986 0.0112 +8UO C27 H20 SINGLE n 1.092 0.0100 0.979 0.0100 +8UO C27 H21 SINGLE n 1.092 0.0100 0.979 0.0100 +8UO C28 H22 SINGLE n 1.092 0.0100 0.986 0.0112 +8UO C28 H23 SINGLE n 1.092 0.0100 0.986 0.0112 +8UO C30 H24 SINGLE n 1.085 0.0150 0.954 0.0200 +8UO C17 H25 SINGLE n 1.085 0.0150 0.940 0.0182 +8UO C22 H26 SINGLE n 1.092 0.0100 0.972 0.0156 +8UO C22 H27 SINGLE n 1.092 0.0100 0.972 0.0156 +8UO C22 H28 SINGLE n 1.092 0.0100 0.972 0.0156 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -161,120 +227,121 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8UO C5 C4 C16 112.967 1.87 -8UO C5 C4 C14 111.002 2.24 -8UO C5 C4 C3 110.054 2.92 -8UO C16 C4 C14 110.263 2.03 -8UO C16 C4 C3 111.501 2.34 -8UO C14 C4 C3 110.115 2.66 -8UO C15 C14 C4 113.198 2.74 -8UO C15 C14 C22 110.284 1.50 -8UO C15 C14 H1 107.250 1.50 -8UO C4 C14 C22 113.198 2.74 -8UO C4 C14 H1 109.342 1.50 -8UO C22 C14 H1 107.250 1.50 -8UO C10 C5 C6 107.543 1.55 -8UO C10 C5 C4 130.562 2.34 -8UO C6 C5 C4 121.895 2.35 -8UO N12 C6 C5 108.889 2.33 -8UO N12 C6 O1 121.641 1.50 -8UO C5 C6 O1 129.470 1.70 -8UO C3 C8 N9 177.512 1.74 -8UO C10 C13 H2 109.478 1.50 -8UO C10 C13 H3 109.478 1.50 -8UO C10 C13 H4 109.478 1.50 -8UO H2 C13 H3 109.368 1.50 -8UO H2 C13 H4 109.368 1.50 -8UO H3 C13 H4 109.368 1.50 -8UO C14 C15 H5 109.595 1.50 -8UO C14 C15 H6 109.595 1.50 -8UO C14 C15 H7 109.595 1.50 -8UO H5 C15 H6 109.356 1.50 -8UO H5 C15 H7 109.356 1.50 -8UO H6 C15 H7 109.356 1.50 -8UO C20 C16 C4 120.650 1.78 -8UO C20 C16 C17 118.700 1.50 -8UO C4 C16 C17 120.650 1.78 -8UO C19 C20 C16 119.915 1.53 -8UO C19 C20 H8 120.200 1.50 -8UO C16 C20 H8 119.886 1.50 -8UO N23 C19 C20 120.310 1.79 -8UO N23 C19 C30 120.310 1.79 -8UO C20 C19 C30 119.380 1.81 -8UO C30 C18 C17 122.382 1.50 -8UO C30 C18 F21 118.925 1.50 -8UO C17 C18 F21 118.693 1.50 -8UO N12 N11 C10 112.104 1.50 -8UO N12 N11 H9 122.711 2.50 -8UO C10 N11 H9 125.186 1.50 -8UO O1 C2 C3 122.371 1.50 -8UO O1 C2 N7 109.961 1.50 -8UO C3 C2 N7 127.668 1.50 -8UO C2 N7 H10 120.064 1.50 -8UO C2 N7 H11 120.064 1.50 -8UO H10 N7 H11 119.872 1.63 -8UO C4 C3 C2 121.623 3.00 -8UO C4 C3 C8 119.591 2.34 -8UO C2 C3 C8 118.787 1.50 -8UO C6 O1 C2 115.727 1.50 -8UO N11 C10 C13 122.865 1.50 -8UO N11 C10 C5 107.798 1.64 -8UO C13 C10 C5 129.337 1.75 -8UO O33 C31 O32 124.225 1.50 -8UO O33 C31 C29 117.880 1.50 -8UO O32 C31 C29 117.880 1.50 -8UO C31 C29 C26 113.355 2.65 -8UO C31 C29 H13 107.939 1.56 -8UO C31 C29 H14 107.939 1.56 -8UO C26 C29 H13 107.400 2.12 -8UO C26 C29 H14 107.400 2.12 -8UO H13 C29 H14 107.802 1.50 -8UO C29 C26 C27 111.176 1.53 -8UO C29 C26 C25 111.176 1.53 -8UO C29 C26 H15 107.131 1.50 -8UO C27 C26 C25 109.024 1.50 -8UO C27 C26 H15 107.879 1.50 -8UO C25 C26 H15 107.879 1.50 -8UO C26 C25 C24 111.945 1.50 -8UO C26 C25 H16 109.093 1.50 -8UO C26 C25 H17 109.093 1.50 -8UO C24 C25 H16 109.561 1.50 -8UO C24 C25 H17 109.561 1.50 -8UO H16 C25 H17 107.890 1.50 -8UO C25 C24 N23 110.478 1.50 -8UO C25 C24 H18 109.381 1.50 -8UO C25 C24 H19 109.381 1.50 -8UO N23 C24 H18 109.189 1.50 -8UO N23 C24 H19 109.189 1.50 -8UO H18 C24 H19 108.202 1.50 -8UO C26 C27 C28 111.945 1.50 -8UO C26 C27 H20 109.093 1.50 -8UO C26 C27 H21 109.093 1.50 -8UO C28 C27 H20 109.561 1.50 -8UO C28 C27 H21 109.561 1.50 -8UO H20 C27 H21 107.890 1.50 -8UO C27 C28 N23 110.478 1.50 -8UO C27 C28 H22 109.381 1.50 -8UO C27 C28 H23 109.381 1.50 -8UO N23 C28 H22 109.189 1.50 -8UO N23 C28 H23 109.189 1.50 -8UO H22 C28 H23 108.202 1.50 -8UO C28 N23 C24 113.053 1.54 -8UO C28 N23 C19 123.474 1.63 -8UO C24 N23 C19 123.474 1.63 -8UO C19 C30 C18 120.366 1.50 -8UO C19 C30 H24 119.263 1.50 -8UO C18 C30 H24 120.372 1.50 -8UO C16 C17 C18 119.258 1.50 -8UO C16 C17 H25 119.923 1.50 -8UO C18 C17 H25 120.819 1.50 -8UO C14 C22 H26 109.595 1.50 -8UO C14 C22 H27 109.595 1.50 -8UO C14 C22 H28 109.595 1.50 -8UO H26 C22 H27 109.356 1.50 -8UO H26 C22 H28 109.356 1.50 -8UO H27 C22 H28 109.356 1.50 -8UO N11 N12 C6 103.666 1.50 +8UO C5 C4 C16 112.017 2.58 +8UO C5 C4 C14 110.911 3.00 +8UO C5 C4 C3 109.066 3.00 +8UO C16 C4 C14 110.218 3.00 +8UO C16 C4 C3 108.926 3.00 +8UO C14 C4 C3 109.982 3.00 +8UO C15 C14 C4 113.226 3.00 +8UO C15 C14 C22 110.590 1.91 +8UO C15 C14 H1 107.442 1.84 +8UO C4 C14 C22 113.226 3.00 +8UO C4 C14 H1 109.325 1.50 +8UO C22 C14 H1 107.442 1.84 +8UO C10 C5 C6 104.574 1.50 +8UO C10 C5 C4 131.581 3.00 +8UO C6 C5 C4 123.845 3.00 +8UO N12 C6 C5 113.240 1.50 +8UO N12 C6 O1 120.069 1.50 +8UO C5 C6 O1 126.691 1.50 +8UO C3 C8 N9 180.000 3.00 +8UO C10 C13 H2 109.472 1.50 +8UO C10 C13 H3 109.472 1.50 +8UO C10 C13 H4 109.472 1.50 +8UO H2 C13 H3 109.401 1.50 +8UO H2 C13 H4 109.401 1.50 +8UO H3 C13 H4 109.401 1.50 +8UO C14 C15 H5 109.562 1.50 +8UO C14 C15 H6 109.562 1.50 +8UO C14 C15 H7 109.562 1.50 +8UO H5 C15 H6 109.348 1.81 +8UO H5 C15 H7 109.348 1.81 +8UO H6 C15 H7 109.348 1.81 +8UO C20 C16 C4 120.543 3.00 +8UO C20 C16 C17 118.913 1.50 +8UO C4 C16 C17 120.543 3.00 +8UO C19 C20 C16 120.328 3.00 +8UO C19 C20 H8 120.010 1.50 +8UO C16 C20 H8 119.662 1.50 +8UO N23 C19 C20 120.174 2.31 +8UO N23 C19 C30 120.174 2.31 +8UO C20 C19 C30 119.653 3.00 +8UO C30 C18 C17 122.592 1.50 +8UO C30 C18 F21 118.381 1.50 +8UO C17 C18 F21 119.027 1.50 +8UO N12 N11 C10 113.577 1.50 +8UO N12 N11 H9 121.398 3.00 +8UO C10 N11 H9 125.025 3.00 +8UO O1 C2 C3 122.885 1.50 +8UO O1 C2 N7 109.594 1.50 +8UO C3 C2 N7 127.521 1.50 +8UO C2 N7 H10 120.116 1.96 +8UO C2 N7 H11 120.116 1.96 +8UO H10 N7 H11 119.768 3.00 +8UO C4 C3 C2 121.987 3.00 +8UO C4 C3 C8 119.001 3.00 +8UO C2 C3 C8 119.012 1.50 +8UO C6 O1 C2 115.413 1.50 +8UO N11 C10 C13 121.486 1.50 +8UO N11 C10 C5 106.701 1.50 +8UO C13 C10 C5 131.813 1.50 +8UO O33 C31 O32 123.903 2.12 +8UO O33 C31 C29 118.041 1.72 +8UO O32 C31 C29 118.041 1.72 +8UO C31 C29 C26 112.889 3.00 +8UO C31 C29 H13 107.930 2.26 +8UO C31 C29 H14 107.930 2.26 +8UO C26 C29 H13 107.400 3.00 +8UO C26 C29 H14 107.400 3.00 +8UO H13 C29 H14 107.853 1.50 +8UO C29 C26 C27 111.279 2.12 +8UO C29 C26 C25 111.279 2.12 +8UO C29 C26 H15 107.577 1.85 +8UO C27 C26 C25 108.885 1.50 +8UO C27 C26 H15 107.840 1.50 +8UO C25 C26 H15 107.840 1.50 +8UO C26 C25 C24 112.013 1.50 +8UO C26 C25 H16 109.079 1.50 +8UO C26 C25 H17 109.079 1.50 +8UO C24 C25 H16 109.321 1.50 +8UO C24 C25 H17 109.321 1.50 +8UO H16 C25 H17 107.941 1.50 +8UO C25 C24 N23 110.495 1.50 +8UO C25 C24 H18 109.494 1.50 +8UO C25 C24 H19 109.494 1.50 +8UO N23 C24 H18 109.518 1.50 +8UO N23 C24 H19 109.518 1.50 +8UO H18 C24 H19 108.210 1.50 +8UO C26 C27 C28 112.013 1.50 +8UO C26 C27 H20 109.079 1.50 +8UO C26 C27 H21 109.079 1.50 +8UO C28 C27 H20 109.321 1.50 +8UO C28 C27 H21 109.321 1.50 +8UO H20 C27 H21 107.941 1.50 +8UO C27 C28 N23 110.495 1.50 +8UO C27 C28 H22 109.494 1.50 +8UO C27 C28 H23 109.494 1.50 +8UO N23 C28 H22 109.518 1.50 +8UO N23 C28 H23 109.518 1.50 +8UO H22 C28 H23 108.210 1.50 +8UO C28 N23 C24 114.630 2.38 +8UO C28 N23 C19 122.685 3.00 +8UO C24 N23 C19 122.685 3.00 +8UO C19 C30 C18 118.926 1.50 +8UO C19 C30 H24 121.348 1.50 +8UO C18 C30 H24 119.726 1.50 +8UO C16 C17 C18 119.589 1.50 +8UO C16 C17 H25 119.782 1.50 +8UO C18 C17 H25 120.629 1.50 +8UO C14 C22 H26 109.562 1.50 +8UO C14 C22 H27 109.562 1.50 +8UO C14 C22 H28 109.562 1.50 +8UO H26 C22 H27 109.348 1.81 +8UO H26 C22 H28 109.348 1.81 +8UO H27 C22 H28 109.348 1.81 +8UO N11 N12 C6 101.909 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -285,38 +352,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8UO sp3_sp3_58 C15 C14 C4 C5 60.000 10.0 3 -8UO sp2_sp3_42 C8 C3 C4 C14 60.000 10.0 6 -8UO sp2_sp3_18 C10 C5 C4 C14 60.000 10.0 6 -8UO sp2_sp3_32 C20 C16 C4 C14 -90.000 10.0 6 -8UO const_27 F21 C18 C30 C19 180.000 10.0 2 -8UO const_30 C16 C17 C18 F21 180.000 10.0 2 -8UO const_sp2_sp2_7 C13 C10 N11 N12 180.000 5.0 2 -8UO const_sp2_sp2_9 C10 N11 N12 C6 0.000 5.0 2 -8UO sp2_sp2_15 O1 C2 N7 H10 0.000 5.0 2 -8UO sp2_sp2_8 N7 C2 C3 C8 0.000 5.0 2 -8UO sp2_sp2_4 N7 C2 O1 C6 180.000 5.0 2 -8UO sp2_sp3_20 O33 C31 C29 C26 120.000 10.0 6 -8UO sp3_sp3_64 C15 C14 C22 H26 180.000 10.0 3 -8UO sp3_sp3_49 C22 C14 C15 H5 60.000 10.0 3 -8UO sp3_sp3_31 C27 C26 C29 C31 60.000 10.0 3 -8UO sp3_sp3_38 C24 C25 C26 C29 -60.000 10.0 3 -8UO sp3_sp3_7 C29 C26 C27 C28 180.000 10.0 3 -8UO sp3_sp3_19 N23 C24 C25 C26 60.000 10.0 3 -8UO sp2_sp3_7 C28 N23 C24 C25 0.000 10.0 6 -8UO sp3_sp3_10 C26 C27 C28 N23 -60.000 10.0 3 -8UO sp2_sp3_1 C24 N23 C28 C27 0.000 10.0 6 -8UO const_sp2_sp2_3 C13 C10 C5 C6 180.000 5.0 2 -8UO const_33 C10 C5 C6 N12 0.000 10.0 2 -8UO sp2_sp2_2 N12 C6 O1 C2 180.000 5.0 2 -8UO const_11 C5 C6 N12 N11 0.000 10.0 2 -8UO other_tor_1 N9 C8 C3 C4 90.000 10.0 1 -8UO sp2_sp3_25 N11 C10 C13 H2 150.000 10.0 6 -8UO const_37 C20 C16 C17 C18 0.000 10.0 2 -8UO const_15 C4 C16 C20 C19 180.000 10.0 2 -8UO const_19 N23 C19 C20 C16 180.000 10.0 2 -8UO sp2_sp2_9 C20 C19 N23 C28 180.000 5.0 2 -8UO const_23 N23 C19 C30 C18 180.000 10.0 2 +8UO sp3_sp3_1 C15 C14 C4 C5 60.000 10.0 3 +8UO sp2_sp3_1 C8 C3 C4 C14 60.000 20.0 6 +8UO sp2_sp3_2 C10 C5 C4 C14 60.000 20.0 6 +8UO sp2_sp3_3 C20 C16 C4 C14 -90.000 20.0 6 +8UO const_0 F21 C18 C30 C19 180.000 0.0 1 +8UO const_1 C16 C17 C18 F21 180.000 0.0 1 +8UO const_2 C13 C10 N11 N12 180.000 0.0 1 +8UO const_3 C10 N11 N12 C6 0.000 0.0 1 +8UO sp2_sp2_1 O1 C2 N7 H10 0.000 5.0 2 +8UO sp2_sp2_2 N7 C2 C3 C8 0.000 5.0 1 +8UO sp2_sp2_3 N7 C2 O1 C6 180.000 5.0 1 +8UO sp2_sp3_4 O33 C31 C29 C26 120.000 20.0 6 +8UO sp3_sp3_2 C15 C14 C22 H26 180.000 10.0 3 +8UO sp3_sp3_3 C22 C14 C15 H5 60.000 10.0 3 +8UO sp3_sp3_4 C27 C26 C29 C31 60.000 10.0 3 +8UO sp3_sp3_5 C24 C25 C26 C29 -60.000 10.0 3 +8UO sp3_sp3_6 C29 C26 C27 C28 180.000 10.0 3 +8UO sp3_sp3_7 N23 C24 C25 C26 60.000 10.0 3 +8UO sp2_sp3_5 C28 N23 C24 C25 0.000 20.0 6 +8UO sp3_sp3_8 C26 C27 C28 N23 -60.000 10.0 3 +8UO sp2_sp3_6 C24 N23 C28 C27 0.000 20.0 6 +8UO const_4 C13 C10 C5 C6 180.000 0.0 1 +8UO const_5 C10 C5 C6 N12 0.000 0.0 1 +8UO sp2_sp2_4 N12 C6 O1 C2 180.000 5.0 1 +8UO const_6 C5 C6 N12 N11 0.000 0.0 1 +8UO sp2_sp3_7 N11 C10 C13 H2 150.000 20.0 6 +8UO const_7 C20 C16 C17 C18 0.000 0.0 1 +8UO const_8 C4 C16 C20 C19 180.000 0.0 1 +8UO const_9 N23 C19 C20 C16 180.000 0.0 1 +8UO sp2_sp2_5 C20 C19 N23 C28 180.000 5.0 2 +8UO const_10 N23 C19 C30 C18 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -325,73 +392,105 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8UO chir_1 C4 C5 C3 C16 positive -8UO chir_2 C14 C4 C15 C22 both -8UO chir_3 C26 C29 C27 C25 both +8UO chir_1 C4 C5 C3 C16 positive +8UO chir_2 C14 C4 C15 C22 both +8UO chir_3 C26 C29 C27 C25 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8UO plan-1 C16 0.020 -8UO plan-1 C17 0.020 -8UO plan-1 C18 0.020 -8UO plan-1 C19 0.020 -8UO plan-1 C20 0.020 -8UO plan-1 C30 0.020 -8UO plan-1 C4 0.020 -8UO plan-1 F21 0.020 -8UO plan-1 H24 0.020 -8UO plan-1 H25 0.020 -8UO plan-1 H8 0.020 -8UO plan-1 N23 0.020 -8UO plan-2 C10 0.020 -8UO plan-2 C13 0.020 -8UO plan-2 C4 0.020 -8UO plan-2 C5 0.020 -8UO plan-2 C6 0.020 -8UO plan-2 H9 0.020 -8UO plan-2 N11 0.020 -8UO plan-2 N12 0.020 -8UO plan-2 O1 0.020 -8UO plan-3 C2 0.020 -8UO plan-3 C3 0.020 -8UO plan-3 N7 0.020 -8UO plan-3 O1 0.020 -8UO plan-4 C2 0.020 -8UO plan-4 H10 0.020 -8UO plan-4 H11 0.020 -8UO plan-4 N7 0.020 -8UO plan-5 C2 0.020 -8UO plan-5 C3 0.020 -8UO plan-5 C4 0.020 -8UO plan-5 C8 0.020 -8UO plan-6 C29 0.020 -8UO plan-6 C31 0.020 -8UO plan-6 O32 0.020 -8UO plan-6 O33 0.020 -8UO plan-7 C19 0.020 -8UO plan-7 C24 0.020 -8UO plan-7 C28 0.020 -8UO plan-7 N23 0.020 +8UO plan-1 C16 0.020 +8UO plan-1 C17 0.020 +8UO plan-1 C18 0.020 +8UO plan-1 C19 0.020 +8UO plan-1 C20 0.020 +8UO plan-1 C30 0.020 +8UO plan-1 C4 0.020 +8UO plan-1 F21 0.020 +8UO plan-1 H24 0.020 +8UO plan-1 H25 0.020 +8UO plan-1 H8 0.020 +8UO plan-1 N23 0.020 +8UO plan-2 C10 0.020 +8UO plan-2 C13 0.020 +8UO plan-2 C4 0.020 +8UO plan-2 C5 0.020 +8UO plan-2 C6 0.020 +8UO plan-2 H9 0.020 +8UO plan-2 N11 0.020 +8UO plan-2 N12 0.020 +8UO plan-2 O1 0.020 +8UO plan-3 C2 0.020 +8UO plan-3 C3 0.020 +8UO plan-3 N7 0.020 +8UO plan-3 O1 0.020 +8UO plan-4 C2 0.020 +8UO plan-4 H10 0.020 +8UO plan-4 H11 0.020 +8UO plan-4 N7 0.020 +8UO plan-5 C2 0.020 +8UO plan-5 C3 0.020 +8UO plan-5 C4 0.020 +8UO plan-5 C8 0.020 +8UO plan-6 C29 0.020 +8UO plan-6 C31 0.020 +8UO plan-6 O32 0.020 +8UO plan-6 O33 0.020 +8UO plan-7 C19 0.020 +8UO plan-7 C24 0.020 +8UO plan-7 C28 0.020 +8UO plan-7 N23 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8UO ring-1 C4 NO +8UO ring-1 C5 NO +8UO ring-1 C6 NO +8UO ring-1 C2 NO +8UO ring-1 C3 NO +8UO ring-1 O1 NO +8UO ring-2 C16 YES +8UO ring-2 C20 YES +8UO ring-2 C19 YES +8UO ring-2 C18 YES +8UO ring-2 C30 YES +8UO ring-2 C17 YES +8UO ring-3 C5 YES +8UO ring-3 C6 YES +8UO ring-3 N11 YES +8UO ring-3 C10 YES +8UO ring-3 N12 YES +8UO ring-4 C26 NO +8UO ring-4 C25 NO +8UO ring-4 C24 NO +8UO ring-4 C27 NO +8UO ring-4 C28 NO +8UO ring-4 N23 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8UO InChI InChI 1.03 InChI=1S/C24H28FN5O3/c1-13(2)24(19(12-26)22(27)33-23-21(24)14(3)28-29-23)16-9-17(25)11-18(10-16)30-6-4-15(5-7-30)8-20(31)32/h9-11,13,15H,4-8,27H2,1-3H3,(H,28,29)(H,31,32)/t24-/m0/s1 -8UO InChIKey InChI 1.03 LNTOYLXMWSSXMA-DEOSSOPVSA-N -8UO SMILES_CANONICAL CACTVS 3.385 CC(C)[C@]1(c2cc(F)cc(c2)N3CCC(CC3)CC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N -8UO SMILES CACTVS 3.385 CC(C)[C]1(c2cc(F)cc(c2)N3CCC(CC3)CC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N -8UO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)F)N4CCC(CC4)CC(=O)O)C(C)C)C#N)N -8UO SMILES "OpenEye OEToolkits" 2.0.6 Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)F)N4CCC(CC4)CC(=O)O)C(C)C)C#N)N +8UO InChI InChI 1.03 "InChI=1S/C24H28FN5O3/c1-13(2)24(19(12-26)22(27)33-23-21(24)14(3)28-29-23)16-9-17(25)11-18(10-16)30-6-4-15(5-7-30)8-20(31)32/h9-11,13,15H,4-8,27H2,1-3H3,(H,28,29)(H,31,32)/t24-/m0/s1" +8UO InChIKey InChI 1.03 LNTOYLXMWSSXMA-DEOSSOPVSA-N +8UO SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@]1(c2cc(F)cc(c2)N3CCC(CC3)CC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N" +8UO SMILES CACTVS 3.385 "CC(C)[C]1(c2cc(F)cc(c2)N3CCC(CC3)CC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N" +8UO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)F)N4CCC(CC4)CC(=O)O)C(C)C)C#N)N" +8UO SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)F)N4CCC(CC4)CC(=O)O)C(C)C)C#N)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8UO acedrg 243 "dictionary generator" -8UO acedrg_database 11 "data source" -8UO rdkit 2017.03.2 "Chemoinformatics tool" -8UO refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8UO acedrg 326 "dictionary generator" +8UO acedrg_database 12 "data source" +8UO rdkit 2023.03.3 "Chemoinformatics tool" +8UO servalcat 0.4.120 'optimization tool' diff --git a/8/8UR.cif b/8/8UR.cif index d4981c633..d0ab3d001 100644 --- a/8/8UR.cif +++ b/8/8UR.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,158 +7,228 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8UR 8UR "2-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]ethanoic acid" NON-POLYMER 63 36 . -# +8UR 8UR "2-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]ethanoic acid" NON-POLYMER 63 36 . + data_comp_8UR -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8UR C4 C CH1 0 14.484 15.487 92.176 -8UR C7 C CH2 0 13.802 14.343 91.424 -8UR C6 C CH2 0 16.679 16.625 92.679 -8UR C8 C C 0 12.299 14.491 91.255 -8UR C2 C CH2 0 14.946 16.498 94.444 -8UR C3 C CH2 0 14.236 15.396 93.681 -8UR C5 C CH2 0 15.987 15.521 91.905 -8UR N1 N NR6 0 16.397 16.505 94.131 -8UR F35 F F 0 18.993 17.820 99.340 -8UR C31 C CT 0 18.502 18.306 98.203 -8UR F33 F F 0 17.316 18.819 98.521 -8UR F34 F F 0 19.272 19.343 97.890 -8UR C28 C CR6 0 18.432 17.287 97.104 -8UR C27 C CR16 0 19.355 16.246 97.033 -8UR C36 C CR16 0 17.448 17.366 96.126 -8UR C29 C CR6 0 17.384 16.417 95.096 -8UR O10 O O 0 11.562 13.966 92.113 -8UR O9 O OC -1 11.883 15.129 90.268 -8UR C30 C CR16 0 18.326 15.380 95.053 -8UR C26 C CR6 0 19.337 15.291 96.013 -8UR C14 C CT 0 20.354 14.112 95.932 -8UR C24 C CH1 0 21.597 14.232 96.889 -8UR C32 C CH3 0 22.455 12.970 97.020 -8UR C25 C CH3 0 22.535 15.399 96.580 -8UR C13 C CR6 0 19.593 12.857 96.396 -8UR C18 C CSP 0 18.843 12.929 97.594 -8UR N19 N NSP 0 18.280 13.008 98.593 -8UR C12 C CR6 0 19.622 11.637 95.693 -8UR N17 N NH2 0 18.997 10.490 95.994 -8UR C15 C CR56 0 20.834 13.900 94.519 -8UR C20 C CR5 0 21.323 14.728 93.531 -8UR C23 C CH3 0 21.597 16.190 93.524 -8UR N21 N NR5 0 21.556 13.937 92.468 -8UR N22 N NRD5 0 21.227 12.637 92.714 -8UR C16 C CR56 0 20.784 12.624 93.954 -8UR O11 O O2 0 20.354 11.471 94.551 -8UR H1 H H 0 14.090 16.339 91.847 -8UR H2 H H 0 13.978 13.510 91.907 -8UR H3 H H 0 14.206 14.273 90.535 -8UR H4 H H 0 16.363 17.496 92.359 -8UR H5 H H 0 17.647 16.574 92.527 -8UR H6 H H 0 14.820 16.362 95.407 -8UR H7 H H 0 14.559 17.366 94.201 -8UR H8 H H 0 13.275 15.452 93.850 -8UR H9 H H 0 14.545 14.527 94.002 -8UR H10 H H 0 16.135 15.652 90.948 -8UR H11 H H 0 16.374 14.658 92.152 -8UR H12 H H 0 20.029 16.197 97.693 -8UR H13 H H 0 16.817 18.060 96.155 -8UR H15 H H 0 18.279 14.743 94.359 -8UR H16 H H 0 21.262 14.398 97.800 -8UR H17 H H 0 22.598 12.566 96.149 -8UR H18 H H 0 22.012 12.330 97.603 -8UR H19 H H 0 23.318 13.202 97.407 -8UR H20 H H 0 22.023 16.195 96.359 -8UR H21 H H 0 23.107 15.167 95.828 -8UR H22 H H 0 23.089 15.583 97.358 -8UR H23 H H 0 18.490 10.437 96.695 -8UR H24 H H 0 19.098 9.790 95.487 -8UR H25 H H 0 20.959 16.645 94.091 -8UR H26 H H 0 21.521 16.528 92.621 -8UR H27 H H 0 22.493 16.353 93.853 -8UR H28 H H 0 21.887 14.212 91.682 +8UR C4 C1 C CH1 0 14.338 15.554 92.122 +8UR C7 C2 C CH2 0 13.284 14.543 91.628 +8UR C6 C3 C CH2 0 16.801 16.018 92.538 +8UR C8 C4 C C 0 11.931 15.147 91.285 +8UR C2 C5 C CH2 0 15.141 17.012 94.059 +8UR C3 C6 C CH2 0 14.072 16.048 93.552 +8UR C5 C7 C CH2 0 15.772 15.009 92.039 +8UR N1 N1 N NH0 0 16.517 16.443 93.940 +8UR F35 F1 F F 0 19.285 18.143 99.123 +8UR C31 C8 C CT 0 18.179 18.006 98.407 +8UR F33 F2 F F 0 17.247 17.628 99.262 +8UR F34 F3 F F 0 17.871 19.248 98.068 +8UR C28 C9 C CR6 0 18.305 17.073 97.236 +8UR C27 C10 C CR16 0 19.292 16.097 97.193 +8UR C36 C11 C CR16 0 17.413 17.167 96.181 +8UR C29 C12 C CR6 0 17.456 16.296 95.076 +8UR O10 O1 O O 0 10.986 14.983 92.097 +8UR O9 O2 O OC -1 11.821 15.780 90.204 +8UR C30 C13 C CR16 0 18.503 15.360 95.078 +8UR C26 C14 C CR6 0 19.440 15.230 96.109 +8UR C14 C15 C CT 0 20.529 14.111 96.018 +8UR C24 C16 C CH1 0 21.861 14.269 96.891 +8UR C32 C17 C CH3 0 22.878 13.090 96.883 +8UR C25 C18 C CH3 0 22.679 15.575 96.707 +8UR C13 C19 C CR6 0 19.795 12.857 96.589 +8UR C18 C20 C CSP 0 19.123 12.952 97.838 +8UR N19 N2 N NSP 0 18.583 13.028 98.843 +8UR C12 C21 C CR6 0 19.811 11.640 95.964 +8UR N17 N3 N NH2 0 19.339 10.469 96.417 +8UR C15 C22 C CR56 0 20.928 13.837 94.580 +8UR C20 C23 C CR5 0 21.403 14.573 93.509 +8UR C23 C24 C CH3 0 21.752 16.009 93.340 +8UR N21 N4 N NH1 0 21.530 13.713 92.481 +8UR N22 N5 N N20 0 21.168 12.439 92.788 +8UR C16 C25 C CR56 0 20.790 12.547 94.049 +8UR O11 O3 O O 0 20.343 11.441 94.716 +8UR H1 H1 H H 0 14.280 16.343 91.516 +8UR H2 H2 H H 0 13.618 14.103 90.815 +8UR H3 H3 H H 0 13.150 13.849 92.311 +8UR H4 H4 H H 0 16.793 16.810 91.949 +8UR H5 H5 H H 0 17.698 15.618 92.477 +8UR H6 H6 H H 0 14.945 17.223 95.000 +8UR H7 H7 H H 0 15.089 17.854 93.547 +8UR H8 H8 H H 0 14.025 15.278 94.156 +8UR H9 H9 H H 0 13.202 16.498 93.576 +8UR H10 H10 H H 0 15.974 14.780 91.109 +8UR H11 H11 H H 0 15.840 14.190 92.571 +8UR H12 H12 H H 0 19.895 16.034 97.910 +8UR H13 H13 H H 0 16.740 17.832 96.227 +8UR H15 H15 H H 0 18.569 14.768 94.355 +8UR H16 H16 H H 0 21.575 14.315 97.839 +8UR H17 H17 H H 0 22.419 12.254 97.064 +8UR H18 H18 H H 0 23.553 13.230 97.571 +8UR H19 H19 H H 0 23.312 13.032 96.014 +8UR H20 H20 H H 0 23.270 15.495 95.939 +8UR H21 H21 H H 0 23.209 15.745 97.505 +8UR H22 H22 H H 0 22.078 16.323 96.562 +8UR H23 H23 H H 0 19.397 9.748 95.927 +8UR H24 H24 H H 0 18.974 10.406 97.205 +8UR H25 H25 H H 0 21.199 16.546 93.924 +8UR H26 H26 H H 0 21.600 16.272 92.422 +8UR H27 H27 H H 0 22.683 16.144 93.564 +8UR H28 H28 H H 0 21.822 13.924 91.682 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8UR C4 C[6](C[6]C[6]HH)2(CCHH)(H){1|N<3>,4|H<1>} +8UR C7 C(C[6]C[6]2H)(COO)(H)2 +8UR C6 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{2|C<3>,2|C<4>,3|H<1>} +8UR C8 C(CC[6]HH)(O)2 +8UR C2 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{2|C<3>,2|C<4>,3|H<1>} +8UR C3 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +8UR C5 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +8UR N1 N[6](C[6a]C[6a]2)(C[6]C[6]HH)2{1|C<4>,2|C<3>,6|H<1>} +8UR F35 F(CC[6a]FF) +8UR C31 C(C[6a]C[6a]2)(F)3 +8UR F33 F(CC[6a]FF) +8UR F34 F(CC[6a]FF) +8UR C28 C[6a](C[6a]C[6a]H)2(CF3){1|C<3>,1|C<4>,1|N<3>} +8UR C27 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]C)(H){1|C<4>,2|H<1>,3|C<3>} +8UR C36 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]C)(H){1|C<3>,2|C<4>,2|H<1>} +8UR C29 C[6a](C[6a]C[6a]H)2(N[6]C[6]2){1|C<3>,4|C<4>,4|H<1>} +8UR O10 O(CCO) +8UR O9 O(CCO) +8UR C30 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]N[6])(H){2|H<1>,3|C<3>,3|C<4>} +8UR C26 C[6a](C[6]C[5a,6]C[6]C)(C[6a]C[6a]H)2{1|C<2>,1|C<4>,1|N<3>,4|C<3>} +8UR C14 C[6](C[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]C)(CCCH){1|C<4>,1|N<2>,1|O<2>,2|C<3>,2|H<1>,2|N<3>} +8UR C24 C(C[6]C[5a,6]C[6a]C[6])(CH3)2(H) +8UR C32 C(CC[6]CH)(H)3 +8UR C25 C(CC[6]CH)(H)3 +8UR C13 C[6](C[6]C[5a,6]C[6a]C)(C[6]O[6]N)(CN){4|C<3>} +8UR C18 C(C[6]C[6]2)(N) +8UR N19 N(CC[6]) +8UR C12 C[6](O[6]C[5a,6])(C[6]C[6]C)(NHH){1|C<4>,1|N<2>,2|C<3>} +8UR N17 N(C[6]C[6]O[6])(H)2 +8UR C15 C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]C)(C[5a]N[5a]C){1|C<2>,1|H<1>,3|C<3>} +8UR C20 C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3){1|C<4>,1|O<2>,2|C<3>} +8UR C23 C(C[5a]C[5a,6]N[5a])(H)3 +8UR N21 N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<4>,1|O<2>} +8UR N22 N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H){1|C<3>,2|C<4>} +8UR C16 C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(O[6]C[6]){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +8UR O11 O[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]N){1|C<2>,1|C<3>,1|C<4>,1|N<3>} +8UR H1 H(C[6]C[6]2C) +8UR H2 H(CC[6]CH) +8UR H3 H(CC[6]CH) +8UR H4 H(C[6]C[6]N[6]H) +8UR H5 H(C[6]C[6]N[6]H) +8UR H6 H(C[6]C[6]N[6]H) +8UR H7 H(C[6]C[6]N[6]H) +8UR H8 H(C[6]C[6]2H) +8UR H9 H(C[6]C[6]2H) +8UR H10 H(C[6]C[6]2H) +8UR H11 H(C[6]C[6]2H) +8UR H12 H(C[6a]C[6a]2) +8UR H13 H(C[6a]C[6a]2) +8UR H15 H(C[6a]C[6a]2) +8UR H16 H(CC[6]CC) +8UR H17 H(CCHH) +8UR H18 H(CCHH) +8UR H19 H(CCHH) +8UR H20 H(CCHH) +8UR H21 H(CCHH) +8UR H22 H(CCHH) +8UR H23 H(NC[6]H) +8UR H24 H(NC[6]H) +8UR H25 H(CC[5a]HH) +8UR H26 H(CC[5a]HH) +8UR H27 H(CC[5a]HH) +8UR H28 H(N[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8UR C8 O10 DOUBLE n 1.247 0.0187 1.247 0.0187 -8UR C8 O9 SINGLE n 1.247 0.0187 1.247 0.0187 -8UR C7 C8 SINGLE n 1.519 0.0108 1.519 0.0108 -8UR C4 C7 SINGLE n 1.529 0.0100 1.529 0.0100 -8UR C4 C5 SINGLE n 1.526 0.0100 1.526 0.0100 -8UR C6 C5 SINGLE n 1.512 0.0167 1.512 0.0167 -8UR C4 C3 SINGLE n 1.526 0.0100 1.526 0.0100 -8UR N21 N22 SINGLE y 1.361 0.0100 1.361 0.0100 -8UR C20 N21 SINGLE y 1.348 0.0100 1.348 0.0100 -8UR C6 N1 SINGLE n 1.475 0.0200 1.475 0.0200 -8UR C20 C23 SINGLE n 1.487 0.0100 1.487 0.0100 -8UR N22 C16 DOUBLE y 1.314 0.0100 1.314 0.0100 -8UR C15 C20 DOUBLE y 1.381 0.0187 1.381 0.0187 -8UR C2 C3 SINGLE n 1.512 0.0167 1.512 0.0167 -8UR C2 N1 SINGLE n 1.475 0.0200 1.475 0.0200 -8UR N1 C29 SINGLE n 1.379 0.0200 1.379 0.0200 -8UR C15 C16 SINGLE y 1.396 0.0200 1.396 0.0200 -8UR C16 O11 SINGLE n 1.368 0.0100 1.368 0.0100 -8UR C14 C15 SINGLE n 1.500 0.0100 1.500 0.0100 -8UR C29 C30 DOUBLE y 1.398 0.0122 1.398 0.0122 -8UR C30 C26 SINGLE y 1.387 0.0100 1.387 0.0100 -8UR C12 O11 SINGLE n 1.362 0.0100 1.362 0.0100 -8UR C36 C29 SINGLE y 1.402 0.0100 1.402 0.0100 -8UR C24 C25 SINGLE n 1.522 0.0129 1.522 0.0129 -8UR C26 C14 SINGLE n 1.547 0.0100 1.547 0.0100 -8UR C14 C24 SINGLE n 1.540 0.0145 1.540 0.0145 -8UR C14 C13 SINGLE n 1.510 0.0182 1.510 0.0182 -8UR C27 C26 DOUBLE y 1.387 0.0100 1.387 0.0100 -8UR C28 C36 DOUBLE y 1.385 0.0100 1.385 0.0100 -8UR C24 C32 SINGLE n 1.522 0.0129 1.522 0.0129 -8UR C13 C12 DOUBLE n 1.373 0.0200 1.373 0.0200 -8UR C12 N17 SINGLE n 1.337 0.0100 1.337 0.0100 -8UR C13 C18 SINGLE n 1.413 0.0100 1.413 0.0100 -8UR C28 C27 SINGLE y 1.386 0.0100 1.386 0.0100 -8UR C31 C28 SINGLE n 1.496 0.0100 1.496 0.0100 -8UR C18 N19 TRIPLE n 1.149 0.0200 1.149 0.0200 -8UR C31 F34 SINGLE n 1.329 0.0183 1.329 0.0183 -8UR C31 F33 SINGLE n 1.329 0.0183 1.329 0.0183 -8UR F35 C31 SINGLE n 1.329 0.0183 1.329 0.0183 -8UR C4 H1 SINGLE n 1.089 0.0100 0.994 0.0117 -8UR C7 H2 SINGLE n 1.089 0.0100 0.979 0.0200 -8UR C7 H3 SINGLE n 1.089 0.0100 0.979 0.0200 -8UR C6 H4 SINGLE n 1.089 0.0100 0.981 0.0110 -8UR C6 H5 SINGLE n 1.089 0.0100 0.981 0.0110 -8UR C2 H6 SINGLE n 1.089 0.0100 0.981 0.0110 -8UR C2 H7 SINGLE n 1.089 0.0100 0.981 0.0110 -8UR C3 H8 SINGLE n 1.089 0.0100 0.977 0.0102 -8UR C3 H9 SINGLE n 1.089 0.0100 0.977 0.0102 -8UR C5 H10 SINGLE n 1.089 0.0100 0.977 0.0102 -8UR C5 H11 SINGLE n 1.089 0.0100 0.977 0.0102 -8UR C27 H12 SINGLE n 1.082 0.0130 0.946 0.0100 -8UR C36 H13 SINGLE n 1.082 0.0130 0.938 0.0110 -8UR C30 H15 SINGLE n 1.082 0.0130 0.943 0.0168 -8UR C24 H16 SINGLE n 1.089 0.0100 0.988 0.0188 -8UR C32 H17 SINGLE n 1.089 0.0100 0.973 0.0146 -8UR C32 H18 SINGLE n 1.089 0.0100 0.973 0.0146 -8UR C32 H19 SINGLE n 1.089 0.0100 0.973 0.0146 -8UR C25 H20 SINGLE n 1.089 0.0100 0.973 0.0146 -8UR C25 H21 SINGLE n 1.089 0.0100 0.973 0.0146 -8UR C25 H22 SINGLE n 1.089 0.0100 0.973 0.0146 -8UR N17 H23 SINGLE n 1.016 0.0100 0.868 0.0193 -8UR N17 H24 SINGLE n 1.016 0.0100 0.868 0.0193 -8UR C23 H25 SINGLE n 1.089 0.0100 0.968 0.0120 -8UR C23 H26 SINGLE n 1.089 0.0100 0.968 0.0120 -8UR C23 H27 SINGLE n 1.089 0.0100 0.968 0.0120 -8UR N21 H28 SINGLE n 1.016 0.0100 0.896 0.0200 +8UR C8 O10 DOUBLE n 1.257 0.0107 1.257 0.0107 +8UR C8 O9 SINGLE n 1.257 0.0107 1.257 0.0107 +8UR C7 C8 SINGLE n 1.518 0.0135 1.518 0.0135 +8UR C4 C7 SINGLE n 1.525 0.0158 1.525 0.0158 +8UR C4 C5 SINGLE n 1.528 0.0100 1.528 0.0100 +8UR C6 C5 SINGLE n 1.520 0.0100 1.520 0.0100 +8UR C4 C3 SINGLE n 1.528 0.0100 1.528 0.0100 +8UR N21 N22 SINGLE y 1.361 0.0100 1.361 0.0100 +8UR C20 N21 SINGLE y 1.348 0.0100 1.348 0.0100 +8UR C6 N1 SINGLE n 1.466 0.0130 1.466 0.0130 +8UR C20 C23 SINGLE n 1.486 0.0100 1.486 0.0100 +8UR N22 C16 DOUBLE y 1.320 0.0100 1.320 0.0100 +8UR C15 C20 DOUBLE y 1.379 0.0100 1.379 0.0100 +8UR C2 C3 SINGLE n 1.520 0.0100 1.520 0.0100 +8UR C2 N1 SINGLE n 1.466 0.0130 1.466 0.0130 +8UR N1 C29 SINGLE n 1.402 0.0200 1.402 0.0200 +8UR C15 C16 SINGLE y 1.395 0.0200 1.395 0.0200 +8UR C16 O11 SINGLE n 1.367 0.0100 1.367 0.0100 +8UR C14 C15 SINGLE n 1.505 0.0100 1.505 0.0100 +8UR C29 C30 DOUBLE y 1.393 0.0113 1.393 0.0113 +8UR C30 C26 SINGLE y 1.391 0.0100 1.391 0.0100 +8UR C12 O11 SINGLE n 1.368 0.0100 1.368 0.0100 +8UR C36 C29 SINGLE y 1.401 0.0100 1.401 0.0100 +8UR C24 C25 SINGLE n 1.526 0.0167 1.526 0.0167 +8UR C26 C14 SINGLE n 1.543 0.0100 1.543 0.0100 +8UR C14 C24 SINGLE n 1.542 0.0152 1.542 0.0152 +8UR C14 C13 SINGLE n 1.522 0.0165 1.522 0.0165 +8UR C27 C26 DOUBLE y 1.390 0.0100 1.390 0.0100 +8UR C28 C36 DOUBLE y 1.385 0.0100 1.385 0.0100 +8UR C24 C32 SINGLE n 1.526 0.0167 1.526 0.0167 +8UR C13 C12 DOUBLE n 1.358 0.0100 1.358 0.0100 +8UR C12 N17 SINGLE n 1.336 0.0100 1.336 0.0100 +8UR C13 C18 SINGLE n 1.416 0.0100 1.416 0.0100 +8UR C28 C27 SINGLE y 1.390 0.0100 1.390 0.0100 +8UR C31 C28 SINGLE n 1.497 0.0100 1.497 0.0100 +8UR C18 N19 TRIPLE n 1.144 0.0144 1.144 0.0144 +8UR C31 F34 SINGLE n 1.323 0.0200 1.323 0.0200 +8UR C31 F33 SINGLE n 1.323 0.0200 1.323 0.0200 +8UR F35 C31 SINGLE n 1.323 0.0200 1.323 0.0200 +8UR C4 H1 SINGLE n 1.092 0.0100 0.995 0.0100 +8UR C7 H2 SINGLE n 1.092 0.0100 0.982 0.0139 +8UR C7 H3 SINGLE n 1.092 0.0100 0.982 0.0139 +8UR C6 H4 SINGLE n 1.092 0.0100 0.986 0.0112 +8UR C6 H5 SINGLE n 1.092 0.0100 0.986 0.0112 +8UR C2 H6 SINGLE n 1.092 0.0100 0.986 0.0112 +8UR C2 H7 SINGLE n 1.092 0.0100 0.986 0.0112 +8UR C3 H8 SINGLE n 1.092 0.0100 0.979 0.0100 +8UR C3 H9 SINGLE n 1.092 0.0100 0.979 0.0100 +8UR C5 H10 SINGLE n 1.092 0.0100 0.979 0.0100 +8UR C5 H11 SINGLE n 1.092 0.0100 0.979 0.0100 +8UR C27 H12 SINGLE n 1.085 0.0150 0.941 0.0130 +8UR C36 H13 SINGLE n 1.085 0.0150 0.948 0.0100 +8UR C30 H15 SINGLE n 1.085 0.0150 0.942 0.0153 +8UR C24 H16 SINGLE n 1.092 0.0100 0.992 0.0178 +8UR C32 H17 SINGLE n 1.092 0.0100 0.972 0.0156 +8UR C32 H18 SINGLE n 1.092 0.0100 0.972 0.0156 +8UR C32 H19 SINGLE n 1.092 0.0100 0.972 0.0156 +8UR C25 H20 SINGLE n 1.092 0.0100 0.972 0.0156 +8UR C25 H21 SINGLE n 1.092 0.0100 0.972 0.0156 +8UR C25 H22 SINGLE n 1.092 0.0100 0.972 0.0156 +8UR N17 H23 SINGLE n 1.013 0.0120 0.872 0.0200 +8UR N17 H24 SINGLE n 1.013 0.0120 0.872 0.0200 +8UR C23 H25 SINGLE n 1.092 0.0100 0.967 0.0110 +8UR C23 H26 SINGLE n 1.092 0.0100 0.967 0.0110 +8UR C23 H27 SINGLE n 1.092 0.0100 0.967 0.0110 +8UR N21 H28 SINGLE n 1.013 0.0120 0.877 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -167,126 +236,127 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8UR C7 C4 C5 111.176 1.53 -8UR C7 C4 C3 111.176 1.53 -8UR C7 C4 H1 107.131 1.50 -8UR C5 C4 C3 109.024 1.50 -8UR C5 C4 H1 107.879 1.50 -8UR C3 C4 H1 107.879 1.50 -8UR C8 C7 C4 113.355 2.65 -8UR C8 C7 H2 107.939 1.56 -8UR C8 C7 H3 107.939 1.56 -8UR C4 C7 H2 107.400 2.12 -8UR C4 C7 H3 107.400 2.12 -8UR H2 C7 H3 107.802 1.50 -8UR C5 C6 N1 110.478 1.50 -8UR C5 C6 H4 109.381 1.50 -8UR C5 C6 H5 109.381 1.50 -8UR N1 C6 H4 109.189 1.50 -8UR N1 C6 H5 109.189 1.50 -8UR H4 C6 H5 108.202 1.50 -8UR O10 C8 O9 124.225 1.50 -8UR O10 C8 C7 117.880 1.50 -8UR O9 C8 C7 117.880 1.50 -8UR C3 C2 N1 110.478 1.50 -8UR C3 C2 H6 109.381 1.50 -8UR C3 C2 H7 109.381 1.50 -8UR N1 C2 H6 109.189 1.50 -8UR N1 C2 H7 109.189 1.50 -8UR H6 C2 H7 108.202 1.50 -8UR C4 C3 C2 111.945 1.50 -8UR C4 C3 H8 109.093 1.50 -8UR C4 C3 H9 109.093 1.50 -8UR C2 C3 H8 109.561 1.50 -8UR C2 C3 H9 109.561 1.50 -8UR H8 C3 H9 107.890 1.50 -8UR C4 C5 C6 111.945 1.50 -8UR C4 C5 H10 109.093 1.50 -8UR C4 C5 H11 109.093 1.50 -8UR C6 C5 H10 109.561 1.50 -8UR C6 C5 H11 109.561 1.50 -8UR H10 C5 H11 107.890 1.50 -8UR C6 N1 C2 113.053 1.54 -8UR C6 N1 C29 123.474 1.63 -8UR C2 N1 C29 123.474 1.63 -8UR C28 C31 F34 112.813 1.50 -8UR C28 C31 F33 112.813 1.50 -8UR C28 C31 F35 112.813 1.50 -8UR F34 C31 F33 105.974 1.50 -8UR F34 C31 F35 105.974 1.50 -8UR F33 C31 F35 105.974 1.50 -8UR C36 C28 C27 118.785 1.50 -8UR C36 C28 C31 120.496 1.50 -8UR C27 C28 C31 120.719 1.50 -8UR C26 C27 C28 121.723 1.50 -8UR C26 C27 H12 118.884 1.50 -8UR C28 C27 H12 119.393 1.50 -8UR C29 C36 C28 121.134 1.50 -8UR C29 C36 H13 119.654 1.50 -8UR C28 C36 H13 119.212 1.50 -8UR N1 C29 C30 120.250 1.79 -8UR N1 C29 C36 120.250 1.79 -8UR C30 C29 C36 119.501 1.81 -8UR C29 C30 C26 120.036 1.53 -8UR C29 C30 H15 120.139 1.50 -8UR C26 C30 H15 119.825 1.50 -8UR C30 C26 C14 120.589 1.78 -8UR C30 C26 C27 118.821 1.50 -8UR C14 C26 C27 120.589 1.78 -8UR C15 C14 C26 112.967 1.87 -8UR C15 C14 C24 111.002 2.24 -8UR C15 C14 C13 110.054 2.92 -8UR C26 C14 C24 110.263 2.03 -8UR C26 C14 C13 111.501 2.34 -8UR C24 C14 C13 110.115 2.66 -8UR C25 C24 C14 113.198 2.74 -8UR C25 C24 C32 110.284 1.50 -8UR C25 C24 H16 107.250 1.50 -8UR C14 C24 C32 113.198 2.74 -8UR C14 C24 H16 109.342 1.50 -8UR C32 C24 H16 107.250 1.50 -8UR C24 C32 H17 109.595 1.50 -8UR C24 C32 H18 109.595 1.50 -8UR C24 C32 H19 109.595 1.50 -8UR H17 C32 H18 109.356 1.50 -8UR H17 C32 H19 109.356 1.50 -8UR H18 C32 H19 109.356 1.50 -8UR C24 C25 H20 109.595 1.50 -8UR C24 C25 H21 109.595 1.50 -8UR C24 C25 H22 109.595 1.50 -8UR H20 C25 H21 109.356 1.50 -8UR H20 C25 H22 109.356 1.50 -8UR H21 C25 H22 109.356 1.50 -8UR C14 C13 C12 121.623 3.00 -8UR C14 C13 C18 119.591 2.34 -8UR C12 C13 C18 118.787 1.50 -8UR C13 C18 N19 177.512 1.74 -8UR O11 C12 C13 122.371 1.50 -8UR O11 C12 N17 109.961 1.50 -8UR C13 C12 N17 127.668 1.50 -8UR C12 N17 H23 120.064 1.50 -8UR C12 N17 H24 120.064 1.50 -8UR H23 N17 H24 119.872 1.63 -8UR C20 C15 C16 107.543 1.55 -8UR C20 C15 C14 130.562 2.34 -8UR C16 C15 C14 121.895 2.35 -8UR N21 C20 C23 122.865 1.50 -8UR N21 C20 C15 107.798 1.64 -8UR C23 C20 C15 129.337 1.75 -8UR C20 C23 H25 109.478 1.50 -8UR C20 C23 H26 109.478 1.50 -8UR C20 C23 H27 109.478 1.50 -8UR H25 C23 H26 109.368 1.50 -8UR H25 C23 H27 109.368 1.50 -8UR H26 C23 H27 109.368 1.50 -8UR N22 N21 C20 112.104 1.50 -8UR N22 N21 H28 122.711 2.50 -8UR C20 N21 H28 125.186 1.50 -8UR N21 N22 C16 103.666 1.50 -8UR N22 C16 C15 108.889 2.33 -8UR N22 C16 O11 121.641 1.50 -8UR C15 C16 O11 129.470 1.70 -8UR C16 O11 C12 115.727 1.50 +8UR C7 C4 C5 111.279 2.12 +8UR C7 C4 C3 111.279 2.12 +8UR C7 C4 H1 107.577 1.85 +8UR C5 C4 C3 108.885 1.50 +8UR C5 C4 H1 107.840 1.50 +8UR C3 C4 H1 107.840 1.50 +8UR C8 C7 C4 112.889 3.00 +8UR C8 C7 H2 107.930 2.26 +8UR C8 C7 H3 107.930 2.26 +8UR C4 C7 H2 107.400 3.00 +8UR C4 C7 H3 107.400 3.00 +8UR H2 C7 H3 107.853 1.50 +8UR C5 C6 N1 110.495 1.50 +8UR C5 C6 H4 109.494 1.50 +8UR C5 C6 H5 109.494 1.50 +8UR N1 C6 H4 109.518 1.50 +8UR N1 C6 H5 109.518 1.50 +8UR H4 C6 H5 108.210 1.50 +8UR O10 C8 O9 123.903 2.12 +8UR O10 C8 C7 118.041 1.72 +8UR O9 C8 C7 118.041 1.72 +8UR C3 C2 N1 110.495 1.50 +8UR C3 C2 H6 109.494 1.50 +8UR C3 C2 H7 109.494 1.50 +8UR N1 C2 H6 109.518 1.50 +8UR N1 C2 H7 109.518 1.50 +8UR H6 C2 H7 108.210 1.50 +8UR C4 C3 C2 112.013 1.50 +8UR C4 C3 H8 109.079 1.50 +8UR C4 C3 H9 109.079 1.50 +8UR C2 C3 H8 109.321 1.50 +8UR C2 C3 H9 109.321 1.50 +8UR H8 C3 H9 107.941 1.50 +8UR C4 C5 C6 112.013 1.50 +8UR C4 C5 H10 109.079 1.50 +8UR C4 C5 H11 109.079 1.50 +8UR C6 C5 H10 109.321 1.50 +8UR C6 C5 H11 109.321 1.50 +8UR H10 C5 H11 107.941 1.50 +8UR C6 N1 C2 114.630 2.38 +8UR C6 N1 C29 122.685 3.00 +8UR C2 N1 C29 122.685 3.00 +8UR C28 C31 F34 112.985 1.80 +8UR C28 C31 F33 112.985 1.80 +8UR C28 C31 F35 112.985 1.80 +8UR F34 C31 F33 105.767 3.00 +8UR F34 C31 F35 105.767 3.00 +8UR F33 C31 F35 105.767 3.00 +8UR C36 C28 C27 118.775 1.50 +8UR C36 C28 C31 120.234 1.50 +8UR C27 C28 C31 120.991 1.50 +8UR C26 C27 C28 121.725 1.50 +8UR C26 C27 H12 118.862 1.50 +8UR C28 C27 H12 119.413 1.50 +8UR C29 C36 C28 121.059 1.50 +8UR C29 C36 H13 119.725 1.50 +8UR C28 C36 H13 119.216 1.50 +8UR N1 C29 C30 120.249 2.31 +8UR N1 C29 C36 120.249 2.31 +8UR C30 C29 C36 119.502 3.00 +8UR C29 C30 C26 120.177 3.00 +8UR C29 C30 H15 120.086 1.50 +8UR C26 C30 H15 119.737 1.50 +8UR C30 C26 C14 120.619 3.00 +8UR C30 C26 C27 118.762 1.50 +8UR C14 C26 C27 120.619 3.00 +8UR C15 C14 C26 112.017 2.58 +8UR C15 C14 C24 110.911 3.00 +8UR C15 C14 C13 109.066 3.00 +8UR C26 C14 C24 110.218 3.00 +8UR C26 C14 C13 108.926 3.00 +8UR C24 C14 C13 109.982 3.00 +8UR C25 C24 C14 113.226 3.00 +8UR C25 C24 C32 110.590 1.91 +8UR C25 C24 H16 107.442 1.84 +8UR C14 C24 C32 113.226 3.00 +8UR C14 C24 H16 109.325 1.50 +8UR C32 C24 H16 107.442 1.84 +8UR C24 C32 H17 109.562 1.50 +8UR C24 C32 H18 109.562 1.50 +8UR C24 C32 H19 109.562 1.50 +8UR H17 C32 H18 109.348 1.81 +8UR H17 C32 H19 109.348 1.81 +8UR H18 C32 H19 109.348 1.81 +8UR C24 C25 H20 109.562 1.50 +8UR C24 C25 H21 109.562 1.50 +8UR C24 C25 H22 109.562 1.50 +8UR H20 C25 H21 109.348 1.81 +8UR H20 C25 H22 109.348 1.81 +8UR H21 C25 H22 109.348 1.81 +8UR C14 C13 C12 121.987 3.00 +8UR C14 C13 C18 119.001 3.00 +8UR C12 C13 C18 119.012 1.50 +8UR C13 C18 N19 180.000 3.00 +8UR O11 C12 C13 122.885 1.50 +8UR O11 C12 N17 109.594 1.50 +8UR C13 C12 N17 127.521 1.50 +8UR C12 N17 H23 120.116 1.96 +8UR C12 N17 H24 120.116 1.96 +8UR H23 N17 H24 119.768 3.00 +8UR C20 C15 C16 104.574 1.50 +8UR C20 C15 C14 131.581 3.00 +8UR C16 C15 C14 123.845 3.00 +8UR N21 C20 C23 121.486 1.50 +8UR N21 C20 C15 106.701 1.50 +8UR C23 C20 C15 131.813 1.50 +8UR C20 C23 H25 109.472 1.50 +8UR C20 C23 H26 109.472 1.50 +8UR C20 C23 H27 109.472 1.50 +8UR H25 C23 H26 109.401 1.50 +8UR H25 C23 H27 109.401 1.50 +8UR H26 C23 H27 109.401 1.50 +8UR N22 N21 C20 113.577 1.50 +8UR N22 N21 H28 121.398 3.00 +8UR C20 N21 H28 125.025 3.00 +8UR N21 N22 C16 101.909 1.50 +8UR N22 C16 C15 113.240 1.50 +8UR N22 C16 O11 120.069 1.50 +8UR C15 C16 O11 126.691 1.50 +8UR C16 O11 C12 115.413 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -297,39 +367,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8UR sp3_sp3_31 C5 C4 C7 C8 60.000 10.0 3 -8UR sp3_sp3_38 C2 C3 C4 C7 -60.000 10.0 3 -8UR sp3_sp3_7 C7 C4 C5 C6 180.000 10.0 3 -8UR const_38 C26 C27 C28 C31 180.000 10.0 2 -8UR const_19 C31 C28 C36 C29 180.000 10.0 2 -8UR const_33 C30 C26 C27 C28 0.000 10.0 2 -8UR const_23 N1 C29 C36 C28 180.000 10.0 2 -8UR const_27 N1 C29 C30 C26 180.000 10.0 2 -8UR const_31 C14 C26 C30 C29 180.000 10.0 2 -8UR sp2_sp3_32 C30 C26 C14 C24 -90.000 10.0 6 -8UR sp2_sp3_20 O10 C8 C7 C4 120.000 10.0 6 -8UR sp3_sp3_56 C15 C14 C24 C25 -60.000 10.0 3 -8UR sp2_sp3_42 C18 C13 C14 C24 60.000 10.0 6 -8UR sp2_sp3_6 C20 C15 C14 C24 60.000 10.0 6 -8UR sp3_sp3_64 C25 C24 C32 H17 180.000 10.0 3 -8UR sp3_sp3_49 C32 C24 C25 H20 60.000 10.0 3 -8UR other_tor_1 N19 C18 C13 C14 90.000 10.0 1 -8UR sp2_sp2_8 N17 C12 C13 C18 0.000 5.0 2 -8UR sp2_sp2_15 O11 C12 N17 H23 0.000 5.0 2 -8UR sp2_sp2_4 N17 C12 O11 C16 180.000 5.0 2 -8UR const_sp2_sp2_6 C16 C15 C20 C23 180.000 5.0 2 -8UR const_sp2_sp2_1 C20 C15 C16 N22 0.000 5.0 2 -8UR sp3_sp3_10 C4 C5 C6 N1 -60.000 10.0 3 -8UR sp2_sp3_7 C2 N1 C6 C5 0.000 10.0 6 -8UR sp2_sp3_25 N21 C20 C23 H25 150.000 10.0 6 -8UR const_11 C23 C20 N21 N22 180.000 10.0 2 -8UR const_13 C20 N21 N22 C16 0.000 10.0 2 -8UR const_15 C15 C16 N22 N21 0.000 10.0 2 -8UR sp2_sp2_2 N22 C16 O11 C12 180.000 5.0 2 -8UR sp3_sp3_19 N1 C2 C3 C4 60.000 10.0 3 -8UR sp2_sp3_13 C6 N1 C2 C3 0.000 10.0 6 -8UR sp2_sp2_9 C30 C29 N1 C6 180.000 5.0 2 -8UR sp2_sp3_43 C36 C28 C31 F34 150.000 10.0 6 +8UR sp3_sp3_1 C5 C4 C7 C8 60.000 10.0 3 +8UR sp3_sp3_2 C2 C3 C4 C7 -60.000 10.0 3 +8UR sp3_sp3_3 C7 C4 C5 C6 180.000 10.0 3 +8UR const_0 C26 C27 C28 C31 180.000 0.0 1 +8UR const_1 C31 C28 C36 C29 180.000 0.0 1 +8UR const_2 C30 C26 C27 C28 0.000 0.0 1 +8UR const_3 N1 C29 C36 C28 180.000 0.0 1 +8UR const_4 N1 C29 C30 C26 180.000 0.0 1 +8UR const_5 C14 C26 C30 C29 180.000 0.0 1 +8UR sp2_sp3_1 C30 C26 C14 C24 -90.000 20.0 6 +8UR sp2_sp3_2 O10 C8 C7 C4 120.000 20.0 6 +8UR sp3_sp3_4 C15 C14 C24 C25 -60.000 10.0 3 +8UR sp2_sp3_3 C18 C13 C14 C24 60.000 20.0 6 +8UR sp2_sp3_4 C20 C15 C14 C24 60.000 20.0 6 +8UR sp3_sp3_5 C25 C24 C32 H17 180.000 10.0 3 +8UR sp3_sp3_6 C32 C24 C25 H20 60.000 10.0 3 +8UR sp2_sp2_1 N17 C12 C13 C18 0.000 5.0 1 +8UR sp2_sp2_2 O11 C12 N17 H23 0.000 5.0 2 +8UR sp2_sp2_3 N17 C12 O11 C16 180.000 5.0 1 +8UR const_6 C16 C15 C20 C23 180.000 0.0 1 +8UR const_7 C20 C15 C16 N22 0.000 0.0 1 +8UR sp3_sp3_7 C4 C5 C6 N1 -60.000 10.0 3 +8UR sp2_sp3_5 C2 N1 C6 C5 0.000 20.0 6 +8UR sp2_sp3_6 N21 C20 C23 H25 150.000 20.0 6 +8UR const_8 C23 C20 N21 N22 180.000 0.0 1 +8UR const_9 C20 N21 N22 C16 0.000 0.0 1 +8UR const_10 C15 C16 N22 N21 0.000 0.0 1 +8UR sp2_sp2_4 N22 C16 O11 C12 180.000 5.0 1 +8UR sp3_sp3_8 N1 C2 C3 C4 60.000 10.0 3 +8UR sp2_sp3_7 C6 N1 C2 C3 0.000 20.0 6 +8UR sp2_sp2_5 C30 C29 N1 C6 180.000 5.0 2 +8UR sp2_sp3_8 C36 C28 C31 F34 150.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -338,74 +408,106 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8UR chir_1 C4 C7 C5 C3 both -8UR chir_2 C31 F34 F33 F35 both -8UR chir_3 C14 C15 C13 C26 positive -8UR chir_4 C24 C14 C25 C32 both +8UR chir_1 C14 C15 C13 C26 positive +8UR chir_2 C4 C7 C5 C3 both +8UR chir_3 C31 F34 F33 F35 both +8UR chir_4 C24 C14 C25 C32 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8UR plan-1 C14 0.020 -8UR plan-1 C26 0.020 -8UR plan-1 C27 0.020 -8UR plan-1 C28 0.020 -8UR plan-1 C29 0.020 -8UR plan-1 C30 0.020 -8UR plan-1 C31 0.020 -8UR plan-1 C36 0.020 -8UR plan-1 H12 0.020 -8UR plan-1 H13 0.020 -8UR plan-1 H15 0.020 -8UR plan-1 N1 0.020 -8UR plan-2 C14 0.020 -8UR plan-2 C15 0.020 -8UR plan-2 C16 0.020 -8UR plan-2 C20 0.020 -8UR plan-2 C23 0.020 -8UR plan-2 H28 0.020 -8UR plan-2 N21 0.020 -8UR plan-2 N22 0.020 -8UR plan-2 O11 0.020 -8UR plan-3 C7 0.020 -8UR plan-3 C8 0.020 -8UR plan-3 O10 0.020 -8UR plan-3 O9 0.020 -8UR plan-4 C2 0.020 -8UR plan-4 C29 0.020 -8UR plan-4 C6 0.020 -8UR plan-4 N1 0.020 -8UR plan-5 C12 0.020 -8UR plan-5 C13 0.020 -8UR plan-5 C14 0.020 -8UR plan-5 C18 0.020 -8UR plan-6 C12 0.020 -8UR plan-6 C13 0.020 -8UR plan-6 N17 0.020 -8UR plan-6 O11 0.020 -8UR plan-7 C12 0.020 -8UR plan-7 H23 0.020 -8UR plan-7 H24 0.020 -8UR plan-7 N17 0.020 +8UR plan-1 C14 0.020 +8UR plan-1 C26 0.020 +8UR plan-1 C27 0.020 +8UR plan-1 C28 0.020 +8UR plan-1 C29 0.020 +8UR plan-1 C30 0.020 +8UR plan-1 C31 0.020 +8UR plan-1 C36 0.020 +8UR plan-1 H12 0.020 +8UR plan-1 H13 0.020 +8UR plan-1 H15 0.020 +8UR plan-1 N1 0.020 +8UR plan-2 C14 0.020 +8UR plan-2 C15 0.020 +8UR plan-2 C16 0.020 +8UR plan-2 C20 0.020 +8UR plan-2 C23 0.020 +8UR plan-2 H28 0.020 +8UR plan-2 N21 0.020 +8UR plan-2 N22 0.020 +8UR plan-2 O11 0.020 +8UR plan-3 C7 0.020 +8UR plan-3 C8 0.020 +8UR plan-3 O10 0.020 +8UR plan-3 O9 0.020 +8UR plan-4 C2 0.020 +8UR plan-4 C29 0.020 +8UR plan-4 C6 0.020 +8UR plan-4 N1 0.020 +8UR plan-5 C12 0.020 +8UR plan-5 C13 0.020 +8UR plan-5 C14 0.020 +8UR plan-5 C18 0.020 +8UR plan-6 C12 0.020 +8UR plan-6 C13 0.020 +8UR plan-6 N17 0.020 +8UR plan-6 O11 0.020 +8UR plan-7 C12 0.020 +8UR plan-7 H23 0.020 +8UR plan-7 H24 0.020 +8UR plan-7 N17 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8UR ring-1 C4 NO +8UR ring-1 C6 NO +8UR ring-1 C2 NO +8UR ring-1 C3 NO +8UR ring-1 C5 NO +8UR ring-1 N1 NO +8UR ring-2 C28 YES +8UR ring-2 C27 YES +8UR ring-2 C36 YES +8UR ring-2 C29 YES +8UR ring-2 C30 YES +8UR ring-2 C26 YES +8UR ring-3 C14 NO +8UR ring-3 C13 NO +8UR ring-3 C12 NO +8UR ring-3 C15 NO +8UR ring-3 C16 NO +8UR ring-3 O11 NO +8UR ring-4 C15 YES +8UR ring-4 C20 YES +8UR ring-4 N21 YES +8UR ring-4 N22 YES +8UR ring-4 C16 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8UR InChI InChI 1.03 InChI=1S/C25H28F3N5O3/c1-13(2)24(19(12-29)22(30)36-23-21(24)14(3)31-32-23)16-9-17(25(26,27)28)11-18(10-16)33-6-4-15(5-7-33)8-20(34)35/h9-11,13,15H,4-8,30H2,1-3H3,(H,31,32)(H,34,35)/t24-/m0/s1 -8UR InChIKey InChI 1.03 UHPFIFHQJWKZHI-DEOSSOPVSA-N -8UR SMILES_CANONICAL CACTVS 3.385 CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)N3CCC(CC3)CC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N -8UR SMILES CACTVS 3.385 CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)N3CCC(CC3)CC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N -8UR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)N4CCC(CC4)CC(=O)O)C(F)(F)F)C(C)C)C#N)N -8UR SMILES "OpenEye OEToolkits" 2.0.6 Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)N4CCC(CC4)CC(=O)O)C(F)(F)F)C(C)C)C#N)N +8UR InChI InChI 1.03 "InChI=1S/C25H28F3N5O3/c1-13(2)24(19(12-29)22(30)36-23-21(24)14(3)31-32-23)16-9-17(25(26,27)28)11-18(10-16)33-6-4-15(5-7-33)8-20(34)35/h9-11,13,15H,4-8,30H2,1-3H3,(H,31,32)(H,34,35)/t24-/m0/s1" +8UR InChIKey InChI 1.03 UHPFIFHQJWKZHI-DEOSSOPVSA-N +8UR SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)N3CCC(CC3)CC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N" +8UR SMILES CACTVS 3.385 "CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)N3CCC(CC3)CC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N" +8UR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)N4CCC(CC4)CC(=O)O)C(F)(F)F)C(C)C)C#N)N" +8UR SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)N4CCC(CC4)CC(=O)O)C(F)(F)F)C(C)C)C#N)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8UR acedrg 243 "dictionary generator" -8UR acedrg_database 11 "data source" -8UR rdkit 2017.03.2 "Chemoinformatics tool" -8UR refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8UR acedrg 326 "dictionary generator" +8UR acedrg_database 12 "data source" +8UR rdkit 2023.03.3 "Chemoinformatics tool" +8UR servalcat 0.4.120 'optimization tool' diff --git a/8/8UU.cif b/8/8UU.cif index 3ddde6869..de6d21ca2 100644 --- a/8/8UU.cif +++ b/8/8UU.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,164 +7,237 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8UU 8UU "3-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid" NON-POLYMER 66 37 . -# +8UU 8UU "3-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid" NON-POLYMER 66 37 . + data_comp_8UU -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8UU F37 F F 0 32.435 29.621 99.635 -8UU C21 C CT 0 33.054 29.459 98.468 -8UU F35 F F 0 34.336 29.279 98.771 -8UU F36 F F 0 32.627 28.295 97.991 -8UU C18 C CR6 0 32.825 30.593 97.512 -8UU C17 C CR16 0 31.650 31.341 97.555 -8UU C34 C CR16 0 33.778 30.914 96.555 -8UU C19 C CR6 0 33.567 31.973 95.659 -8UU N23 N NR6 0 34.521 32.291 94.706 -8UU C28 C CH2 0 35.945 32.581 95.029 -8UU C27 C CH2 0 36.877 31.713 94.205 -8UU C26 C CH1 0 36.613 31.860 92.710 -8UU C29 C CH2 0 37.561 31.008 91.872 -8UU C30 C CH2 0 38.981 31.571 91.750 -8UU C31 C C 0 39.830 30.915 90.674 -8UU O33 O O 0 40.359 31.646 89.812 -8UU O32 O OC -1 39.959 29.675 90.701 -8UU C25 C CH2 0 35.149 31.533 92.433 -8UU C24 C CH2 0 34.214 32.399 93.254 -8UU C20 C CR16 0 32.375 32.707 95.729 -8UU C16 C CR6 0 31.392 32.390 96.668 -8UU C4 C CT 0 30.086 33.241 96.716 -8UU C14 C CH1 0 28.922 32.631 97.579 -8UU C22 C CH3 0 27.737 33.565 97.846 -8UU C15 C CH3 0 28.362 31.308 97.057 -8UU C3 C CR6 0 30.462 34.568 97.403 -8UU C8 C CSP 0 31.187 34.516 98.618 -8UU N9 N NSP 0 31.732 34.492 99.630 -8UU C2 C CR6 0 30.102 35.828 96.889 -8UU N7 N NH2 0 30.380 37.040 97.391 -8UU C5 C CR56 0 29.573 33.535 95.329 -8UU C10 C CR5 0 29.335 32.771 94.207 -8UU C13 C CH3 0 29.474 31.309 93.968 -8UU N11 N NR5 0 28.899 33.626 93.263 -8UU N12 N NRD5 0 28.856 34.911 93.716 -8UU C6 C CR56 0 29.273 34.849 94.964 -8UU O1 O O2 0 29.366 35.967 95.746 -8UU H1 H H 0 30.997 31.118 98.200 -8UU H2 H H 0 34.576 30.423 96.510 -8UU H3 H H 0 36.132 33.526 94.844 -8UU H4 H H 0 36.106 32.418 95.983 -8UU H5 H H 0 36.761 30.777 94.459 -8UU H6 H H 0 37.804 31.962 94.390 -8UU H7 H H 0 36.760 32.799 92.470 -8UU H8 H H 0 37.181 30.913 90.972 -8UU H9 H H 0 37.608 30.113 92.270 -8UU H10 H H 0 39.436 31.464 92.613 -8UU H11 H H 0 38.925 32.532 91.561 -8UU H13 H H 0 34.988 30.592 92.640 -8UU H14 H H 0 34.967 31.666 91.483 -8UU H15 H H 0 34.306 33.335 92.973 -8UU H16 H H 0 33.288 32.120 93.092 -8UU H17 H H 0 32.237 33.416 95.123 -8UU H18 H H 0 29.281 32.430 98.474 -8UU H19 H H 0 27.496 34.045 97.037 -8UU H20 H H 0 27.970 34.203 98.542 -8UU H21 H H 0 26.971 33.043 98.143 -8UU H22 H H 0 29.082 30.733 96.751 -8UU H23 H H 0 27.753 31.481 96.318 -8UU H24 H H 0 27.877 30.858 97.771 -8UU H25 H H 0 30.845 37.117 98.119 -8UU H26 H H 0 30.094 37.757 96.989 -8UU H27 H H 0 30.192 30.956 94.511 -8UU H28 H H 0 29.672 31.152 93.033 -8UU H29 H H 0 28.646 30.863 94.199 -8UU H30 H H 0 28.660 33.399 92.430 +8UU F37 F1 F F 0 32.296 29.541 99.792 +8UU C21 C1 C CT 0 33.026 29.462 98.689 +8UU F35 F2 F F 0 34.268 29.397 99.143 +8UU F36 F3 F F 0 32.770 28.273 98.176 +8UU C18 C2 C CR6 0 32.796 30.578 97.709 +8UU C17 C3 C CR16 0 31.609 31.301 97.704 +8UU C34 C4 C CR16 0 33.769 30.885 96.772 +8UU C19 C5 C CR6 0 33.615 31.936 95.850 +8UU N23 N1 N NH0 0 34.651 32.242 94.847 +8UU C28 C6 C CH2 0 36.112 32.162 95.125 +8UU C27 C7 C CH2 0 36.851 31.386 94.039 +8UU C26 C8 C CH1 0 36.616 31.969 92.637 +8UU C29 C9 C CH2 0 37.361 31.198 91.517 +8UU C30 C10 C CH2 0 38.799 31.667 91.252 +8UU C31 C11 C C 0 39.619 30.693 90.425 +8UU O33 O1 O O 0 39.588 30.802 89.181 +8UU O32 O2 O OC -1 40.288 29.828 91.027 +8UU C25 C12 C CH2 0 35.105 32.074 92.391 +8UU C24 C13 C CH2 0 34.370 32.819 93.502 +8UU C20 C14 C CR16 0 32.383 32.607 95.879 +8UU C16 C15 C CR6 0 31.357 32.322 96.785 +8UU C4 C16 C CT 0 30.061 33.194 96.737 +8UU C14 C17 C CH1 0 28.760 32.701 97.528 +8UU C22 C18 C CH3 0 27.550 33.677 97.618 +8UU C15 C19 C CH3 0 28.190 31.310 97.145 +8UU C3 C20 C CR6 0 30.508 34.508 97.448 +8UU C8 C21 C CSP 0 31.158 34.423 98.708 +8UU N9 N2 N NSP 0 31.682 34.355 99.723 +8UU C2 C22 C CR6 0 30.259 35.750 96.933 +8UU N7 N3 N NH2 0 30.463 36.943 97.511 +8UU C5 C23 C CR56 0 29.673 33.515 95.306 +8UU C10 C24 C CR5 0 29.414 32.801 94.149 +8UU C13 C25 C CH3 0 29.381 31.347 93.841 +8UU N11 N4 N NH1 0 29.151 33.712 93.193 +8UU N12 N5 N N20 0 29.223 34.998 93.628 +8UU C6 C26 C CR56 0 29.561 34.850 94.896 +8UU O1 O3 O O 0 29.737 35.955 95.681 +8UU H1 H1 H H 0 30.948 31.083 98.334 +8UU H2 H2 H H 0 34.575 30.387 96.783 +8UU H3 H3 H H 0 36.485 33.074 95.183 +8UU H4 H4 H H 0 36.269 31.724 95.993 +8UU H5 H5 H H 0 37.811 31.400 94.233 +8UU H6 H6 H H 0 36.558 30.452 94.054 +8UU H7 H7 H H 0 36.971 32.890 92.642 +8UU H8 H8 H H 0 37.379 30.244 91.748 +8UU H9 H9 H H 0 36.852 31.287 90.682 +8UU H10 H10 H H 0 38.769 32.528 90.782 +8UU H11 H11 H H 0 39.258 31.808 92.108 +8UU H13 H13 H H 0 34.728 31.174 92.306 +8UU H14 H14 H H 0 34.954 32.541 91.543 +8UU H15 H15 H H 0 33.403 32.777 93.317 +8UU H16 H16 H H 0 34.637 33.769 93.490 +8UU H17 H17 H H 0 32.248 33.311 95.273 +8UU H18 H18 H H 0 29.031 32.584 98.474 +8UU H19 H19 H H 0 27.840 34.537 97.960 +8UU H20 H20 H H 0 26.875 33.315 98.219 +8UU H21 H21 H H 0 27.160 33.802 96.735 +8UU H22 H22 H H 0 27.622 31.386 96.359 +8UU H23 H23 H H 0 27.670 30.953 97.886 +8UU H24 H24 H H 0 28.918 30.701 96.947 +8UU H25 H25 H H 0 30.274 37.682 97.084 +8UU H26 H26 H H 0 30.781 37.002 98.319 +8UU H27 H27 H H 0 30.010 30.883 94.410 +8UU H28 H28 H H 0 29.621 31.208 92.915 +8UU H29 H29 H H 0 28.491 31.004 93.998 +8UU H30 H30 H H 0 28.945 33.522 92.361 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8UU F37 F(CC[6a]FF) +8UU C21 C(C[6a]C[6a]2)(F)3 +8UU F35 F(CC[6a]FF) +8UU F36 F(CC[6a]FF) +8UU C18 C[6a](C[6a]C[6a]H)2(CF3){1|C<3>,1|C<4>,1|N<3>} +8UU C17 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]C)(H){1|C<4>,2|H<1>,3|C<3>} +8UU C34 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]C)(H){1|C<3>,2|C<4>,2|H<1>} +8UU C19 C[6a](C[6a]C[6a]H)2(N[6]C[6]2){1|C<3>,4|C<4>,4|H<1>} +8UU N23 N[6](C[6a]C[6a]2)(C[6]C[6]HH)2{1|C<4>,2|C<3>,6|H<1>} +8UU C28 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{2|C<3>,2|C<4>,3|H<1>} +8UU C27 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +8UU C26 C[6](C[6]C[6]HH)2(CCHH)(H){1|N<3>,4|H<1>} +8UU C29 C(C[6]C[6]2H)(CCHH)(H)2 +8UU C30 C(CC[6]HH)(COO)(H)2 +8UU C31 C(CCHH)(O)2 +8UU O33 O(CCO) +8UU O32 O(CCO) +8UU C25 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +8UU C24 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{2|C<3>,2|C<4>,3|H<1>} +8UU C20 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]N[6])(H){2|H<1>,3|C<3>,3|C<4>} +8UU C16 C[6a](C[6]C[5a,6]C[6]C)(C[6a]C[6a]H)2{1|C<2>,1|C<4>,1|N<3>,4|C<3>} +8UU C4 C[6](C[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]C)(CCCH){1|C<4>,1|N<2>,1|O<2>,2|C<3>,2|H<1>,2|N<3>} +8UU C14 C(C[6]C[5a,6]C[6a]C[6])(CH3)2(H) +8UU C22 C(CC[6]CH)(H)3 +8UU C15 C(CC[6]CH)(H)3 +8UU C3 C[6](C[6]C[5a,6]C[6a]C)(C[6]O[6]N)(CN){4|C<3>} +8UU C8 C(C[6]C[6]2)(N) +8UU N9 N(CC[6]) +8UU C2 C[6](O[6]C[5a,6])(C[6]C[6]C)(NHH){1|C<4>,1|N<2>,2|C<3>} +8UU N7 N(C[6]C[6]O[6])(H)2 +8UU C5 C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]C)(C[5a]N[5a]C){1|C<2>,1|H<1>,3|C<3>} +8UU C10 C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3){1|C<4>,1|O<2>,2|C<3>} +8UU C13 C(C[5a]C[5a,6]N[5a])(H)3 +8UU N11 N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<4>,1|O<2>} +8UU N12 N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H){1|C<3>,2|C<4>} +8UU C6 C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(O[6]C[6]){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +8UU O1 O[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]N){1|C<2>,1|C<3>,1|C<4>,1|N<3>} +8UU H1 H(C[6a]C[6a]2) +8UU H2 H(C[6a]C[6a]2) +8UU H3 H(C[6]C[6]N[6]H) +8UU H4 H(C[6]C[6]N[6]H) +8UU H5 H(C[6]C[6]2H) +8UU H6 H(C[6]C[6]2H) +8UU H7 H(C[6]C[6]2C) +8UU H8 H(CC[6]CH) +8UU H9 H(CC[6]CH) +8UU H10 H(CCCH) +8UU H11 H(CCCH) +8UU H13 H(C[6]C[6]2H) +8UU H14 H(C[6]C[6]2H) +8UU H15 H(C[6]C[6]N[6]H) +8UU H16 H(C[6]C[6]N[6]H) +8UU H17 H(C[6a]C[6a]2) +8UU H18 H(CC[6]CC) +8UU H19 H(CCHH) +8UU H20 H(CCHH) +8UU H21 H(CCHH) +8UU H22 H(CCHH) +8UU H23 H(CCHH) +8UU H24 H(CCHH) +8UU H25 H(NC[6]H) +8UU H26 H(NC[6]H) +8UU H27 H(CC[5a]HH) +8UU H28 H(CC[5a]HH) +8UU H29 H(CC[5a]HH) +8UU H30 H(N[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8UU C31 O33 DOUBLE n 1.247 0.0187 1.247 0.0187 -8UU C31 O32 SINGLE n 1.247 0.0187 1.247 0.0187 -8UU C30 C31 SINGLE n 1.519 0.0109 1.519 0.0109 -8UU C29 C30 SINGLE n 1.532 0.0123 1.532 0.0123 -8UU C26 C29 SINGLE n 1.525 0.0100 1.525 0.0100 -8UU C26 C25 SINGLE n 1.524 0.0100 1.524 0.0100 -8UU C25 C24 SINGLE n 1.512 0.0167 1.512 0.0167 -8UU C27 C26 SINGLE n 1.524 0.0100 1.524 0.0100 -8UU N11 N12 SINGLE y 1.361 0.0100 1.361 0.0100 -8UU C10 N11 SINGLE y 1.348 0.0100 1.348 0.0100 -8UU N23 C24 SINGLE n 1.475 0.0200 1.475 0.0200 -8UU N12 C6 DOUBLE y 1.314 0.0100 1.314 0.0100 -8UU C10 C13 SINGLE n 1.487 0.0100 1.487 0.0100 -8UU C28 C27 SINGLE n 1.512 0.0167 1.512 0.0167 -8UU C5 C10 DOUBLE y 1.381 0.0187 1.381 0.0187 -8UU N23 C28 SINGLE n 1.475 0.0200 1.475 0.0200 -8UU C19 N23 SINGLE n 1.379 0.0200 1.379 0.0200 -8UU C5 C6 SINGLE y 1.396 0.0200 1.396 0.0200 -8UU C6 O1 SINGLE n 1.368 0.0100 1.368 0.0100 -8UU C4 C5 SINGLE n 1.500 0.0100 1.500 0.0100 -8UU C2 O1 SINGLE n 1.362 0.0100 1.362 0.0100 -8UU C19 C20 DOUBLE y 1.398 0.0122 1.398 0.0122 -8UU C20 C16 SINGLE y 1.387 0.0100 1.387 0.0100 -8UU C34 C19 SINGLE y 1.402 0.0100 1.402 0.0100 -8UU C16 C4 SINGLE n 1.547 0.0100 1.547 0.0100 -8UU C4 C14 SINGLE n 1.540 0.0145 1.540 0.0145 -8UU C4 C3 SINGLE n 1.510 0.0182 1.510 0.0182 -8UU C17 C16 DOUBLE y 1.387 0.0100 1.387 0.0100 -8UU C14 C15 SINGLE n 1.522 0.0129 1.522 0.0129 -8UU C18 C34 DOUBLE y 1.385 0.0100 1.385 0.0100 -8UU C14 C22 SINGLE n 1.522 0.0129 1.522 0.0129 -8UU C3 C2 DOUBLE n 1.373 0.0200 1.373 0.0200 -8UU C2 N7 SINGLE n 1.337 0.0100 1.337 0.0100 -8UU C3 C8 SINGLE n 1.413 0.0100 1.413 0.0100 -8UU C18 C17 SINGLE y 1.386 0.0100 1.386 0.0100 -8UU C21 C18 SINGLE n 1.496 0.0100 1.496 0.0100 -8UU C21 F36 SINGLE n 1.329 0.0183 1.329 0.0183 -8UU C8 N9 TRIPLE n 1.149 0.0200 1.149 0.0200 -8UU C21 F35 SINGLE n 1.329 0.0183 1.329 0.0183 -8UU F37 C21 SINGLE n 1.329 0.0183 1.329 0.0183 -8UU C17 H1 SINGLE n 1.082 0.0130 0.946 0.0100 -8UU C34 H2 SINGLE n 1.082 0.0130 0.938 0.0110 -8UU C28 H3 SINGLE n 1.089 0.0100 0.981 0.0110 -8UU C28 H4 SINGLE n 1.089 0.0100 0.981 0.0110 -8UU C27 H5 SINGLE n 1.089 0.0100 0.977 0.0102 -8UU C27 H6 SINGLE n 1.089 0.0100 0.977 0.0102 -8UU C26 H7 SINGLE n 1.089 0.0100 0.981 0.0100 -8UU C29 H8 SINGLE n 1.089 0.0100 0.981 0.0200 -8UU C29 H9 SINGLE n 1.089 0.0100 0.981 0.0200 -8UU C30 H10 SINGLE n 1.089 0.0100 0.981 0.0185 -8UU C30 H11 SINGLE n 1.089 0.0100 0.981 0.0185 -8UU C25 H13 SINGLE n 1.089 0.0100 0.977 0.0102 -8UU C25 H14 SINGLE n 1.089 0.0100 0.977 0.0102 -8UU C24 H15 SINGLE n 1.089 0.0100 0.981 0.0110 -8UU C24 H16 SINGLE n 1.089 0.0100 0.981 0.0110 -8UU C20 H17 SINGLE n 1.082 0.0130 0.943 0.0168 -8UU C14 H18 SINGLE n 1.089 0.0100 0.988 0.0188 -8UU C22 H19 SINGLE n 1.089 0.0100 0.973 0.0146 -8UU C22 H20 SINGLE n 1.089 0.0100 0.973 0.0146 -8UU C22 H21 SINGLE n 1.089 0.0100 0.973 0.0146 -8UU C15 H22 SINGLE n 1.089 0.0100 0.973 0.0146 -8UU C15 H23 SINGLE n 1.089 0.0100 0.973 0.0146 -8UU C15 H24 SINGLE n 1.089 0.0100 0.973 0.0146 -8UU N7 H25 SINGLE n 1.016 0.0100 0.868 0.0193 -8UU N7 H26 SINGLE n 1.016 0.0100 0.868 0.0193 -8UU C13 H27 SINGLE n 1.089 0.0100 0.968 0.0120 -8UU C13 H28 SINGLE n 1.089 0.0100 0.968 0.0120 -8UU C13 H29 SINGLE n 1.089 0.0100 0.968 0.0120 -8UU N11 H30 SINGLE n 1.016 0.0100 0.896 0.0200 +8UU C31 O33 DOUBLE n 1.249 0.0161 1.249 0.0161 +8UU C31 O32 SINGLE n 1.249 0.0161 1.249 0.0161 +8UU C30 C31 SINGLE n 1.518 0.0135 1.518 0.0135 +8UU C29 C30 SINGLE n 1.521 0.0188 1.521 0.0188 +8UU C26 C29 SINGLE n 1.522 0.0166 1.522 0.0166 +8UU C26 C25 SINGLE n 1.527 0.0100 1.527 0.0100 +8UU C25 C24 SINGLE n 1.520 0.0100 1.520 0.0100 +8UU C27 C26 SINGLE n 1.527 0.0100 1.527 0.0100 +8UU N11 N12 SINGLE y 1.361 0.0100 1.361 0.0100 +8UU C10 N11 SINGLE y 1.348 0.0100 1.348 0.0100 +8UU N23 C24 SINGLE n 1.466 0.0130 1.466 0.0130 +8UU N12 C6 DOUBLE y 1.320 0.0100 1.320 0.0100 +8UU C10 C13 SINGLE n 1.486 0.0100 1.486 0.0100 +8UU C28 C27 SINGLE n 1.520 0.0100 1.520 0.0100 +8UU C5 C10 DOUBLE y 1.379 0.0100 1.379 0.0100 +8UU N23 C28 SINGLE n 1.466 0.0130 1.466 0.0130 +8UU C19 N23 SINGLE n 1.402 0.0200 1.402 0.0200 +8UU C5 C6 SINGLE y 1.395 0.0200 1.395 0.0200 +8UU C6 O1 SINGLE n 1.367 0.0100 1.367 0.0100 +8UU C4 C5 SINGLE n 1.505 0.0100 1.505 0.0100 +8UU C2 O1 SINGLE n 1.368 0.0100 1.368 0.0100 +8UU C19 C20 DOUBLE y 1.393 0.0113 1.393 0.0113 +8UU C20 C16 SINGLE y 1.391 0.0100 1.391 0.0100 +8UU C34 C19 SINGLE y 1.401 0.0100 1.401 0.0100 +8UU C16 C4 SINGLE n 1.543 0.0100 1.543 0.0100 +8UU C4 C14 SINGLE n 1.542 0.0152 1.542 0.0152 +8UU C4 C3 SINGLE n 1.522 0.0165 1.522 0.0165 +8UU C17 C16 DOUBLE y 1.390 0.0100 1.390 0.0100 +8UU C14 C15 SINGLE n 1.526 0.0167 1.526 0.0167 +8UU C18 C34 DOUBLE y 1.385 0.0100 1.385 0.0100 +8UU C14 C22 SINGLE n 1.526 0.0167 1.526 0.0167 +8UU C3 C2 DOUBLE n 1.358 0.0100 1.358 0.0100 +8UU C2 N7 SINGLE n 1.336 0.0100 1.336 0.0100 +8UU C3 C8 SINGLE n 1.416 0.0100 1.416 0.0100 +8UU C18 C17 SINGLE y 1.390 0.0100 1.390 0.0100 +8UU C21 C18 SINGLE n 1.497 0.0100 1.497 0.0100 +8UU C21 F36 SINGLE n 1.323 0.0200 1.323 0.0200 +8UU C8 N9 TRIPLE n 1.144 0.0144 1.144 0.0144 +8UU C21 F35 SINGLE n 1.323 0.0200 1.323 0.0200 +8UU F37 C21 SINGLE n 1.323 0.0200 1.323 0.0200 +8UU C17 H1 SINGLE n 1.085 0.0150 0.941 0.0130 +8UU C34 H2 SINGLE n 1.085 0.0150 0.948 0.0100 +8UU C28 H3 SINGLE n 1.092 0.0100 0.986 0.0112 +8UU C28 H4 SINGLE n 1.092 0.0100 0.986 0.0112 +8UU C27 H5 SINGLE n 1.092 0.0100 0.979 0.0100 +8UU C27 H6 SINGLE n 1.092 0.0100 0.979 0.0100 +8UU C26 H7 SINGLE n 1.092 0.0100 0.986 0.0100 +8UU C29 H8 SINGLE n 1.092 0.0100 0.981 0.0145 +8UU C29 H9 SINGLE n 1.092 0.0100 0.981 0.0145 +8UU C30 H10 SINGLE n 1.092 0.0100 0.981 0.0172 +8UU C30 H11 SINGLE n 1.092 0.0100 0.981 0.0172 +8UU C25 H13 SINGLE n 1.092 0.0100 0.979 0.0100 +8UU C25 H14 SINGLE n 1.092 0.0100 0.979 0.0100 +8UU C24 H15 SINGLE n 1.092 0.0100 0.986 0.0112 +8UU C24 H16 SINGLE n 1.092 0.0100 0.986 0.0112 +8UU C20 H17 SINGLE n 1.085 0.0150 0.942 0.0153 +8UU C14 H18 SINGLE n 1.092 0.0100 0.992 0.0178 +8UU C22 H19 SINGLE n 1.092 0.0100 0.972 0.0156 +8UU C22 H20 SINGLE n 1.092 0.0100 0.972 0.0156 +8UU C22 H21 SINGLE n 1.092 0.0100 0.972 0.0156 +8UU C15 H22 SINGLE n 1.092 0.0100 0.972 0.0156 +8UU C15 H23 SINGLE n 1.092 0.0100 0.972 0.0156 +8UU C15 H24 SINGLE n 1.092 0.0100 0.972 0.0156 +8UU N7 H25 SINGLE n 1.013 0.0120 0.872 0.0200 +8UU N7 H26 SINGLE n 1.013 0.0120 0.872 0.0200 +8UU C13 H27 SINGLE n 1.092 0.0100 0.967 0.0110 +8UU C13 H28 SINGLE n 1.092 0.0100 0.967 0.0110 +8UU C13 H29 SINGLE n 1.092 0.0100 0.967 0.0110 +8UU N11 H30 SINGLE n 1.013 0.0120 0.877 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -173,132 +245,133 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8UU C18 C21 F36 112.813 1.50 -8UU C18 C21 F35 112.813 1.50 -8UU C18 C21 F37 112.813 1.50 -8UU F36 C21 F35 105.974 1.50 -8UU F36 C21 F37 105.974 1.50 -8UU F35 C21 F37 105.974 1.50 -8UU C34 C18 C17 118.785 1.50 -8UU C34 C18 C21 120.496 1.50 -8UU C17 C18 C21 120.719 1.50 -8UU C16 C17 C18 121.723 1.50 -8UU C16 C17 H1 118.884 1.50 -8UU C18 C17 H1 119.393 1.50 -8UU C19 C34 C18 121.134 1.50 -8UU C19 C34 H2 119.654 1.50 -8UU C18 C34 H2 119.212 1.50 -8UU N23 C19 C20 120.250 1.79 -8UU N23 C19 C34 120.250 1.79 -8UU C20 C19 C34 119.501 1.81 -8UU C24 N23 C28 113.053 1.54 -8UU C24 N23 C19 123.474 1.63 -8UU C28 N23 C19 123.474 1.63 -8UU C27 C28 N23 110.478 1.50 -8UU C27 C28 H3 109.381 1.50 -8UU C27 C28 H4 109.381 1.50 -8UU N23 C28 H3 109.189 1.50 -8UU N23 C28 H4 109.189 1.50 -8UU H3 C28 H4 108.202 1.50 -8UU C26 C27 C28 111.945 1.50 -8UU C26 C27 H5 109.093 1.50 -8UU C26 C27 H6 109.093 1.50 -8UU C28 C27 H5 109.561 1.50 -8UU C28 C27 H6 109.561 1.50 -8UU H5 C27 H6 107.890 1.50 -8UU C29 C26 C25 112.003 1.50 -8UU C29 C26 C27 112.003 1.50 -8UU C29 C26 H7 107.857 1.50 -8UU C25 C26 C27 109.024 1.50 -8UU C25 C26 H7 107.879 1.50 -8UU C27 C26 H7 107.879 1.50 -8UU C30 C29 C26 114.301 2.00 -8UU C30 C29 H8 108.885 1.50 -8UU C30 C29 H9 108.885 1.50 -8UU C26 C29 H8 108.473 1.50 -8UU C26 C29 H9 108.473 1.50 -8UU H8 C29 H9 107.696 1.50 -8UU C31 C30 C29 114.504 2.22 -8UU C31 C30 H10 108.416 1.50 -8UU C31 C30 H11 108.416 1.50 -8UU C29 C30 H10 108.701 1.50 -8UU C29 C30 H11 108.701 1.50 -8UU H10 C30 H11 107.544 1.50 -8UU O33 C31 O32 123.625 1.50 -8UU O33 C31 C30 118.187 1.67 -8UU O32 C31 C30 118.187 1.67 -8UU C26 C25 C24 111.945 1.50 -8UU C26 C25 H13 109.093 1.50 -8UU C26 C25 H14 109.093 1.50 -8UU C24 C25 H13 109.561 1.50 -8UU C24 C25 H14 109.561 1.50 -8UU H13 C25 H14 107.890 1.50 -8UU C25 C24 N23 110.478 1.50 -8UU C25 C24 H15 109.381 1.50 -8UU C25 C24 H16 109.381 1.50 -8UU N23 C24 H15 109.189 1.50 -8UU N23 C24 H16 109.189 1.50 -8UU H15 C24 H16 108.202 1.50 -8UU C19 C20 C16 120.036 1.53 -8UU C19 C20 H17 120.139 1.50 -8UU C16 C20 H17 119.825 1.50 -8UU C20 C16 C4 120.589 1.78 -8UU C20 C16 C17 118.821 1.50 -8UU C4 C16 C17 120.589 1.78 -8UU C5 C4 C16 112.967 1.87 -8UU C5 C4 C14 111.002 2.24 -8UU C5 C4 C3 110.054 2.92 -8UU C16 C4 C14 110.263 2.03 -8UU C16 C4 C3 111.501 2.34 -8UU C14 C4 C3 110.115 2.66 -8UU C4 C14 C15 113.198 2.74 -8UU C4 C14 C22 113.198 2.74 -8UU C4 C14 H18 109.342 1.50 -8UU C15 C14 C22 110.284 1.50 -8UU C15 C14 H18 107.250 1.50 -8UU C22 C14 H18 107.250 1.50 -8UU C14 C22 H19 109.595 1.50 -8UU C14 C22 H20 109.595 1.50 -8UU C14 C22 H21 109.595 1.50 -8UU H19 C22 H20 109.356 1.50 -8UU H19 C22 H21 109.356 1.50 -8UU H20 C22 H21 109.356 1.50 -8UU C14 C15 H22 109.595 1.50 -8UU C14 C15 H23 109.595 1.50 -8UU C14 C15 H24 109.595 1.50 -8UU H22 C15 H23 109.356 1.50 -8UU H22 C15 H24 109.356 1.50 -8UU H23 C15 H24 109.356 1.50 -8UU C4 C3 C2 121.623 3.00 -8UU C4 C3 C8 119.591 2.34 -8UU C2 C3 C8 118.787 1.50 -8UU C3 C8 N9 177.512 1.74 -8UU O1 C2 C3 122.371 1.50 -8UU O1 C2 N7 109.961 1.50 -8UU C3 C2 N7 127.668 1.50 -8UU C2 N7 H25 120.064 1.50 -8UU C2 N7 H26 120.064 1.50 -8UU H25 N7 H26 119.872 1.63 -8UU C10 C5 C6 107.543 1.55 -8UU C10 C5 C4 130.562 2.34 -8UU C6 C5 C4 121.895 2.35 -8UU N11 C10 C13 122.865 1.50 -8UU N11 C10 C5 107.798 1.64 -8UU C13 C10 C5 129.337 1.75 -8UU C10 C13 H27 109.478 1.50 -8UU C10 C13 H28 109.478 1.50 -8UU C10 C13 H29 109.478 1.50 -8UU H27 C13 H28 109.368 1.50 -8UU H27 C13 H29 109.368 1.50 -8UU H28 C13 H29 109.368 1.50 -8UU N12 N11 C10 112.104 1.50 -8UU N12 N11 H30 122.711 2.50 -8UU C10 N11 H30 125.186 1.50 -8UU N11 N12 C6 103.666 1.50 -8UU N12 C6 C5 108.889 2.33 -8UU N12 C6 O1 121.641 1.50 -8UU C5 C6 O1 129.470 1.70 -8UU C6 O1 C2 115.727 1.50 +8UU C18 C21 F36 112.985 1.80 +8UU C18 C21 F35 112.985 1.80 +8UU C18 C21 F37 112.985 1.80 +8UU F36 C21 F35 105.767 3.00 +8UU F36 C21 F37 105.767 3.00 +8UU F35 C21 F37 105.767 3.00 +8UU C34 C18 C17 118.775 1.50 +8UU C34 C18 C21 120.234 1.50 +8UU C17 C18 C21 120.991 1.50 +8UU C16 C17 C18 121.725 1.50 +8UU C16 C17 H1 118.862 1.50 +8UU C18 C17 H1 119.413 1.50 +8UU C19 C34 C18 121.059 1.50 +8UU C19 C34 H2 119.725 1.50 +8UU C18 C34 H2 119.216 1.50 +8UU N23 C19 C20 120.249 2.31 +8UU N23 C19 C34 120.249 2.31 +8UU C20 C19 C34 119.502 3.00 +8UU C24 N23 C28 114.630 2.38 +8UU C24 N23 C19 122.685 3.00 +8UU C28 N23 C19 122.685 3.00 +8UU C27 C28 N23 110.495 1.50 +8UU C27 C28 H3 109.494 1.50 +8UU C27 C28 H4 109.494 1.50 +8UU N23 C28 H3 109.518 1.50 +8UU N23 C28 H4 109.518 1.50 +8UU H3 C28 H4 108.210 1.50 +8UU C26 C27 C28 112.013 1.50 +8UU C26 C27 H5 109.079 1.50 +8UU C26 C27 H6 109.079 1.50 +8UU C28 C27 H5 109.321 1.50 +8UU C28 C27 H6 109.321 1.50 +8UU H5 C27 H6 107.941 1.50 +8UU C29 C26 C25 112.099 1.89 +8UU C29 C26 C27 112.099 1.89 +8UU C29 C26 H7 107.708 1.50 +8UU C25 C26 C27 108.885 1.50 +8UU C25 C26 H7 107.840 1.50 +8UU C27 C26 H7 107.840 1.50 +8UU C30 C29 C26 113.667 1.50 +8UU C30 C29 H8 108.913 1.50 +8UU C30 C29 H9 108.913 1.50 +8UU C26 C29 H8 108.442 1.50 +8UU C26 C29 H9 108.442 1.50 +8UU H8 C29 H9 107.697 1.50 +8UU C31 C30 C29 113.560 3.00 +8UU C31 C30 H10 108.531 1.50 +8UU C31 C30 H11 108.531 1.50 +8UU C29 C30 H10 108.829 1.50 +8UU C29 C30 H11 108.829 1.50 +8UU H10 C30 H11 107.755 1.50 +8UU O33 C31 O32 123.612 1.82 +8UU O33 C31 C30 118.194 3.00 +8UU O32 C31 C30 118.194 3.00 +8UU C26 C25 C24 112.013 1.50 +8UU C26 C25 H13 109.079 1.50 +8UU C26 C25 H14 109.079 1.50 +8UU C24 C25 H13 109.321 1.50 +8UU C24 C25 H14 109.321 1.50 +8UU H13 C25 H14 107.941 1.50 +8UU C25 C24 N23 110.495 1.50 +8UU C25 C24 H15 109.494 1.50 +8UU C25 C24 H16 109.494 1.50 +8UU N23 C24 H15 109.518 1.50 +8UU N23 C24 H16 109.518 1.50 +8UU H15 C24 H16 108.210 1.50 +8UU C19 C20 C16 120.177 3.00 +8UU C19 C20 H17 120.086 1.50 +8UU C16 C20 H17 119.737 1.50 +8UU C20 C16 C4 120.619 3.00 +8UU C20 C16 C17 118.762 1.50 +8UU C4 C16 C17 120.619 3.00 +8UU C5 C4 C16 112.017 2.58 +8UU C5 C4 C14 110.911 3.00 +8UU C5 C4 C3 109.066 3.00 +8UU C16 C4 C14 110.218 3.00 +8UU C16 C4 C3 108.926 3.00 +8UU C14 C4 C3 109.982 3.00 +8UU C4 C14 C15 113.226 3.00 +8UU C4 C14 C22 113.226 3.00 +8UU C4 C14 H18 109.325 1.50 +8UU C15 C14 C22 110.590 1.91 +8UU C15 C14 H18 107.442 1.84 +8UU C22 C14 H18 107.442 1.84 +8UU C14 C22 H19 109.562 1.50 +8UU C14 C22 H20 109.562 1.50 +8UU C14 C22 H21 109.562 1.50 +8UU H19 C22 H20 109.348 1.81 +8UU H19 C22 H21 109.348 1.81 +8UU H20 C22 H21 109.348 1.81 +8UU C14 C15 H22 109.562 1.50 +8UU C14 C15 H23 109.562 1.50 +8UU C14 C15 H24 109.562 1.50 +8UU H22 C15 H23 109.348 1.81 +8UU H22 C15 H24 109.348 1.81 +8UU H23 C15 H24 109.348 1.81 +8UU C4 C3 C2 121.987 3.00 +8UU C4 C3 C8 119.001 3.00 +8UU C2 C3 C8 119.012 1.50 +8UU C3 C8 N9 180.000 3.00 +8UU O1 C2 C3 122.885 1.50 +8UU O1 C2 N7 109.594 1.50 +8UU C3 C2 N7 127.521 1.50 +8UU C2 N7 H25 120.116 1.96 +8UU C2 N7 H26 120.116 1.96 +8UU H25 N7 H26 119.768 3.00 +8UU C10 C5 C6 104.574 1.50 +8UU C10 C5 C4 131.581 3.00 +8UU C6 C5 C4 123.845 3.00 +8UU N11 C10 C13 121.486 1.50 +8UU N11 C10 C5 106.701 1.50 +8UU C13 C10 C5 131.813 1.50 +8UU C10 C13 H27 109.472 1.50 +8UU C10 C13 H28 109.472 1.50 +8UU C10 C13 H29 109.472 1.50 +8UU H27 C13 H28 109.401 1.50 +8UU H27 C13 H29 109.401 1.50 +8UU H28 C13 H29 109.401 1.50 +8UU N12 N11 C10 113.577 1.50 +8UU N12 N11 H30 121.398 3.00 +8UU C10 N11 H30 125.025 3.00 +8UU N11 N12 C6 101.909 1.50 +8UU N12 C6 C5 113.240 1.50 +8UU N12 C6 O1 120.069 1.50 +8UU C5 C6 O1 126.691 1.50 +8UU C6 O1 C2 115.413 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -309,40 +382,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8UU sp3_sp3_22 C29 C26 C27 C28 180.000 10.0 3 -8UU sp3_sp3_49 C25 C26 C29 C30 60.000 10.0 3 -8UU sp3_sp3_12 C24 C25 C26 C29 -60.000 10.0 3 -8UU sp3_sp3_37 C26 C29 C30 C31 180.000 10.0 3 -8UU sp2_sp3_14 O33 C31 C30 C29 120.000 10.0 6 -8UU sp3_sp3_1 N23 C24 C25 C26 -60.000 10.0 3 -8UU const_27 C4 C16 C20 C19 180.000 10.0 2 -8UU sp2_sp3_43 C34 C18 C21 F36 150.000 10.0 6 -8UU sp2_sp3_32 C20 C16 C4 C14 -90.000 10.0 6 -8UU sp3_sp3_58 C15 C14 C4 C5 60.000 10.0 3 -8UU sp2_sp3_42 C8 C3 C4 C14 60.000 10.0 6 -8UU sp2_sp3_12 C10 C5 C4 C14 60.000 10.0 6 -8UU sp3_sp3_73 C15 C14 C22 H19 180.000 10.0 3 -8UU sp3_sp3_67 C22 C14 C15 H22 60.000 10.0 3 -8UU other_tor_1 N9 C8 C3 C4 90.000 10.0 1 -8UU sp2_sp2_8 N7 C2 C3 C8 0.000 5.0 2 -8UU sp2_sp2_15 O1 C2 N7 H25 0.000 5.0 2 -8UU sp2_sp2_4 N7 C2 O1 C6 180.000 5.0 2 -8UU const_sp2_sp2_3 C13 C10 C5 C6 180.000 5.0 2 -8UU const_33 C10 C5 C6 N12 0.000 10.0 2 -8UU sp2_sp3_19 N11 C10 C13 H27 150.000 10.0 6 -8UU const_sp2_sp2_7 C13 C10 N11 N12 180.000 5.0 2 -8UU const_sp2_sp2_9 C10 N11 N12 C6 0.000 5.0 2 -8UU const_11 C5 C6 N12 N11 0.000 10.0 2 -8UU sp2_sp2_2 N12 C6 O1 C2 180.000 5.0 2 -8UU const_38 C16 C17 C18 C21 180.000 10.0 2 -8UU const_15 C21 C18 C34 C19 180.000 10.0 2 -8UU const_29 C20 C16 C17 C18 0.000 10.0 2 -8UU const_19 N23 C19 C34 C18 180.000 10.0 2 -8UU const_23 N23 C19 C20 C16 180.000 10.0 2 -8UU sp2_sp2_9 C20 C19 N23 C24 180.000 5.0 2 -8UU sp2_sp3_1 C28 N23 C24 C25 0.000 10.0 6 -8UU sp2_sp3_25 C24 N23 C28 C27 0.000 10.0 6 -8UU sp3_sp3_28 C26 C27 C28 N23 60.000 10.0 3 +8UU sp3_sp3_1 C29 C26 C27 C28 180.000 10.0 3 +8UU sp3_sp3_2 C25 C26 C29 C30 60.000 10.0 3 +8UU sp3_sp3_3 C24 C25 C26 C29 -60.000 10.0 3 +8UU sp3_sp3_4 C26 C29 C30 C31 180.000 10.0 3 +8UU sp2_sp3_1 O33 C31 C30 C29 120.000 20.0 6 +8UU sp3_sp3_5 N23 C24 C25 C26 -60.000 10.0 3 +8UU const_0 C4 C16 C20 C19 180.000 0.0 1 +8UU sp2_sp3_2 C34 C18 C21 F36 150.000 20.0 6 +8UU sp2_sp3_3 C20 C16 C4 C14 -90.000 20.0 6 +8UU sp3_sp3_6 C15 C14 C4 C5 60.000 10.0 3 +8UU sp2_sp3_4 C8 C3 C4 C14 60.000 20.0 6 +8UU sp2_sp3_5 C10 C5 C4 C14 60.000 20.0 6 +8UU sp3_sp3_7 C15 C14 C22 H19 180.000 10.0 3 +8UU sp3_sp3_8 C22 C14 C15 H22 60.000 10.0 3 +8UU sp2_sp2_1 N7 C2 C3 C8 0.000 5.0 1 +8UU sp2_sp2_2 O1 C2 N7 H25 0.000 5.0 2 +8UU sp2_sp2_3 N7 C2 O1 C6 180.000 5.0 1 +8UU const_1 C13 C10 C5 C6 180.000 0.0 1 +8UU const_2 C10 C5 C6 N12 0.000 0.0 1 +8UU sp2_sp3_6 N11 C10 C13 H27 150.000 20.0 6 +8UU const_3 C13 C10 N11 N12 180.000 0.0 1 +8UU const_4 C10 N11 N12 C6 0.000 0.0 1 +8UU const_5 C5 C6 N12 N11 0.000 0.0 1 +8UU sp2_sp2_4 N12 C6 O1 C2 180.000 5.0 1 +8UU const_6 C16 C17 C18 C21 180.000 0.0 1 +8UU const_7 C21 C18 C34 C19 180.000 0.0 1 +8UU const_8 C20 C16 C17 C18 0.000 0.0 1 +8UU const_9 N23 C19 C34 C18 180.000 0.0 1 +8UU const_10 N23 C19 C20 C16 180.000 0.0 1 +8UU sp2_sp2_5 C20 C19 N23 C24 180.000 5.0 2 +8UU sp2_sp3_7 C28 N23 C24 C25 0.000 20.0 6 +8UU sp2_sp3_8 C24 N23 C28 C27 0.000 20.0 6 +8UU sp3_sp3_9 C26 C27 C28 N23 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -351,74 +424,106 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8UU chir_1 C21 F36 F35 F37 both -8UU chir_2 C26 C25 C27 C29 both -8UU chir_3 C4 C5 C3 C16 positive -8UU chir_4 C14 C4 C15 C22 both +8UU chir_1 C4 C5 C3 C16 positive +8UU chir_2 C21 F36 F35 F37 both +8UU chir_3 C26 C25 C27 C29 both +8UU chir_4 C14 C4 C15 C22 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8UU plan-1 C16 0.020 -8UU plan-1 C17 0.020 -8UU plan-1 C18 0.020 -8UU plan-1 C19 0.020 -8UU plan-1 C20 0.020 -8UU plan-1 C21 0.020 -8UU plan-1 C34 0.020 -8UU plan-1 C4 0.020 -8UU plan-1 H1 0.020 -8UU plan-1 H17 0.020 -8UU plan-1 H2 0.020 -8UU plan-1 N23 0.020 -8UU plan-2 C10 0.020 -8UU plan-2 C13 0.020 -8UU plan-2 C4 0.020 -8UU plan-2 C5 0.020 -8UU plan-2 C6 0.020 -8UU plan-2 H30 0.020 -8UU plan-2 N11 0.020 -8UU plan-2 N12 0.020 -8UU plan-2 O1 0.020 -8UU plan-3 C19 0.020 -8UU plan-3 C24 0.020 -8UU plan-3 C28 0.020 -8UU plan-3 N23 0.020 -8UU plan-4 C30 0.020 -8UU plan-4 C31 0.020 -8UU plan-4 O32 0.020 -8UU plan-4 O33 0.020 -8UU plan-5 C2 0.020 -8UU plan-5 C3 0.020 -8UU plan-5 C4 0.020 -8UU plan-5 C8 0.020 -8UU plan-6 C2 0.020 -8UU plan-6 C3 0.020 -8UU plan-6 N7 0.020 -8UU plan-6 O1 0.020 -8UU plan-7 C2 0.020 -8UU plan-7 H25 0.020 -8UU plan-7 H26 0.020 -8UU plan-7 N7 0.020 +8UU plan-1 C16 0.020 +8UU plan-1 C17 0.020 +8UU plan-1 C18 0.020 +8UU plan-1 C19 0.020 +8UU plan-1 C20 0.020 +8UU plan-1 C21 0.020 +8UU plan-1 C34 0.020 +8UU plan-1 C4 0.020 +8UU plan-1 H1 0.020 +8UU plan-1 H17 0.020 +8UU plan-1 H2 0.020 +8UU plan-1 N23 0.020 +8UU plan-2 C10 0.020 +8UU plan-2 C13 0.020 +8UU plan-2 C4 0.020 +8UU plan-2 C5 0.020 +8UU plan-2 C6 0.020 +8UU plan-2 H30 0.020 +8UU plan-2 N11 0.020 +8UU plan-2 N12 0.020 +8UU plan-2 O1 0.020 +8UU plan-3 C19 0.020 +8UU plan-3 C24 0.020 +8UU plan-3 C28 0.020 +8UU plan-3 N23 0.020 +8UU plan-4 C30 0.020 +8UU plan-4 C31 0.020 +8UU plan-4 O32 0.020 +8UU plan-4 O33 0.020 +8UU plan-5 C2 0.020 +8UU plan-5 C3 0.020 +8UU plan-5 C4 0.020 +8UU plan-5 C8 0.020 +8UU plan-6 C2 0.020 +8UU plan-6 C3 0.020 +8UU plan-6 N7 0.020 +8UU plan-6 O1 0.020 +8UU plan-7 C2 0.020 +8UU plan-7 H25 0.020 +8UU plan-7 H26 0.020 +8UU plan-7 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8UU ring-1 N23 NO +8UU ring-1 C28 NO +8UU ring-1 C27 NO +8UU ring-1 C26 NO +8UU ring-1 C25 NO +8UU ring-1 C24 NO +8UU ring-2 C18 YES +8UU ring-2 C17 YES +8UU ring-2 C34 YES +8UU ring-2 C19 YES +8UU ring-2 C20 YES +8UU ring-2 C16 YES +8UU ring-3 C4 NO +8UU ring-3 C3 NO +8UU ring-3 C2 NO +8UU ring-3 C5 NO +8UU ring-3 C6 NO +8UU ring-3 O1 NO +8UU ring-4 C5 YES +8UU ring-4 C10 YES +8UU ring-4 N11 YES +8UU ring-4 N12 YES +8UU ring-4 C6 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8UU InChI InChI 1.03 InChI=1S/C26H30F3N5O3/c1-14(2)25(20(13-30)23(31)37-24-22(25)15(3)32-33-24)17-10-18(26(27,28)29)12-19(11-17)34-8-6-16(7-9-34)4-5-21(35)36/h10-12,14,16H,4-9,31H2,1-3H3,(H,32,33)(H,35,36)/t25-/m0/s1 -8UU InChIKey InChI 1.03 FJQQQYACRNHDIU-VWLOTQADSA-N -8UU SMILES_CANONICAL CACTVS 3.385 CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)N3CCC(CC3)CCC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N -8UU SMILES CACTVS 3.385 CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)N3CCC(CC3)CCC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N -8UU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)N4CCC(CC4)CCC(=O)O)C(F)(F)F)C(C)C)C#N)N -8UU SMILES "OpenEye OEToolkits" 2.0.6 Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)N4CCC(CC4)CCC(=O)O)C(F)(F)F)C(C)C)C#N)N +8UU InChI InChI 1.03 "InChI=1S/C26H30F3N5O3/c1-14(2)25(20(13-30)23(31)37-24-22(25)15(3)32-33-24)17-10-18(26(27,28)29)12-19(11-17)34-8-6-16(7-9-34)4-5-21(35)36/h10-12,14,16H,4-9,31H2,1-3H3,(H,32,33)(H,35,36)/t25-/m0/s1" +8UU InChIKey InChI 1.03 FJQQQYACRNHDIU-VWLOTQADSA-N +8UU SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)N3CCC(CC3)CCC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N" +8UU SMILES CACTVS 3.385 "CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)N3CCC(CC3)CCC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N" +8UU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)N4CCC(CC4)CCC(=O)O)C(F)(F)F)C(C)C)C#N)N" +8UU SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)N4CCC(CC4)CCC(=O)O)C(F)(F)F)C(C)C)C#N)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8UU acedrg 243 "dictionary generator" -8UU acedrg_database 11 "data source" -8UU rdkit 2017.03.2 "Chemoinformatics tool" -8UU refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8UU acedrg 326 "dictionary generator" +8UU acedrg_database 12 "data source" +8UU rdkit 2023.03.3 "Chemoinformatics tool" +8UU servalcat 0.4.120 'optimization tool' diff --git a/8/8UY.cif b/8/8UY.cif index 2d1a3a88c..8c40b13a0 100644 --- a/8/8UY.cif +++ b/8/8UY.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,81 +7,113 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8UY 8UY 4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)benzonitrile NON-POLYMER 25 17 . -# +8UY 8UY "4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)benzonitrile" NON-POLYMER 25 17 . + data_comp_8UY -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8UY N1 N NSP 0 15.959 26.277 -7.825 -8UY C4 C CR16 0 14.060 26.628 -4.900 -8UY C5 C CR16 0 13.519 26.326 -3.661 -8UY C6 C CR6 0 13.814 25.119 -3.030 -8UY C7 C CR16 0 14.664 24.217 -3.669 -8UY C8 C CR16 0 15.208 24.512 -4.907 -8UY C10 C CR16 0 11.887 24.661 -1.531 -8UY C13 C CR56 0 13.549 24.334 0.648 -8UY C15 C CR15 0 15.667 24.466 0.785 -8UY C2 C CSP 0 15.471 26.031 -6.815 -8UY C3 C CR6 0 14.906 25.720 -5.526 -8UY C9 C CR6 0 13.235 24.800 -1.708 -8UY C11 C CR16 0 11.355 24.362 -0.286 -8UY C12 C CR16 0 12.155 24.197 0.800 -8UY N14 N NRD5 0 14.558 24.232 1.506 -8UY N16 N NRD5 0 15.419 24.713 -0.495 -8UY N17 N NR5 0 14.059 24.629 -0.588 -8UY H1 H H 0 13.852 27.447 -5.313 -8UY H2 H H 0 12.945 26.948 -3.242 -8UY H3 H H 0 14.873 23.395 -3.254 -8UY H4 H H 0 15.780 23.894 -5.326 -8UY H5 H H 0 11.311 24.771 -2.270 -8UY H6 H H 0 16.529 24.456 1.146 -8UY H7 H H 0 10.423 24.271 -0.189 -8UY H8 H H 0 11.786 23.993 1.645 +8UY N1 N1 N NSP 0 5.539 -1.447 1.909 +8UY C4 C1 C CR16 0 2.299 -0.161 1.741 +8UY C5 C2 C CR16 0 1.068 0.184 1.220 +8UY C6 C3 C CR6 0 0.773 -0.023 -0.125 +8UY C7 C4 C CR16 0 1.726 -0.667 -0.915 +8UY C8 C5 C CR16 0 2.955 -1.024 -0.398 +8UY C10 C6 C CR16 0 -0.740 0.747 -2.021 +8UY C13 C7 C CR56 0 -2.982 0.501 -0.394 +8UY C15 C8 C CR15 0 -3.287 -0.192 1.607 +8UY C2 C9 C CSP 0 4.524 -1.149 1.478 +8UY C3 C10 C CR6 0 3.244 -0.774 0.934 +8UY C9 C11 C CR6 0 -0.570 0.339 -0.679 +8UY C11 C12 C CR16 0 -1.994 1.076 -2.505 +8UY C12 C13 C CR16 0 -3.095 0.978 -1.719 +8UY N14 N2 N N20 0 -3.962 0.265 0.538 +8UY N16 N3 N N20 0 -1.980 -0.266 1.404 +8UY N17 N4 N NH0 0 -1.750 0.183 0.121 +8UY H1 H1 H H 0 2.488 0.012 2.648 +8UY H2 H2 H H 0 0.444 0.616 1.774 +8UY H3 H3 H H 0 1.546 -0.842 -1.822 +8UY H4 H4 H H 0 3.593 -1.440 -0.953 +8UY H5 H5 H H 0 0.012 0.812 -2.584 +8UY H6 H6 H H 0 -3.692 -0.437 2.407 +8UY H7 H7 H H 0 -2.094 1.375 -3.400 +8UY H8 H8 H H 0 -3.932 1.226 -2.049 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8UY N1 N(CC[6a]) +8UY C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +8UY C5 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +8UY C6 C[6a](C[6]N[5a,6]C[6])(C[6a]C[6a]H)2{1|N<2>,3|C<3>,3|H<1>} +8UY C7 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +8UY C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +8UY C10 C[6](C[6]N[5a,6]C[6a])(C[6]C[6]H)(H){1|H<1>,1|N<2>,3|C<3>} +8UY C13 C[5a,6](N[5a,6]N[5a]C[6])(N[5a]C[5a])(C[6]C[6]H){2|C<3>,2|H<1>} +8UY C15 C[5a](N[5a]C[5a,6])(N[5a]N[5a,6])(H){2|C<3>} +8UY C2 C(C[6a]C[6a]2)(N) +8UY C3 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +8UY C9 C[6](N[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]H){1|N<2>,3|H<1>,4|C<3>} +8UY C11 C[6](C[6]C[5a,6]H)(C[6]C[6]H)(H){1|C<3>,1|N<2>,1|N<3>} +8UY C12 C[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]H)(H){1|H<1>,1|N<2>,2|C<3>} +8UY N14 N[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]H){1|H<1>,2|C<3>} +8UY N16 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){3|C<3>} +8UY N17 N[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6a]C[6])(N[5a]C[5a]){3|C<3>,3|H<1>} +8UY H1 H(C[6a]C[6a]2) +8UY H2 H(C[6a]C[6a]2) +8UY H3 H(C[6a]C[6a]2) +8UY H4 H(C[6a]C[6a]2) +8UY H5 H(C[6]C[6]2) +8UY H6 H(C[5a]N[5a]2) +8UY H7 H(C[6]C[6]2) +8UY H8 H(C[6]C[5a,6]C[6]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8UY N1 C2 TRIPLE n 1.149 0.0200 1.149 0.0200 -8UY C2 C3 SINGLE n 1.441 0.0112 1.441 0.0112 -8UY C4 C3 DOUBLE y 1.386 0.0109 1.386 0.0109 -8UY C8 C3 SINGLE y 1.386 0.0109 1.386 0.0109 -8UY C4 C5 SINGLE y 1.381 0.0100 1.381 0.0100 -8UY C7 C8 DOUBLE y 1.381 0.0100 1.381 0.0100 -8UY C5 C6 DOUBLE y 1.391 0.0100 1.391 0.0100 -8UY C6 C7 SINGLE y 1.391 0.0100 1.391 0.0100 -8UY C6 C9 SINGLE n 1.478 0.0100 1.478 0.0100 -8UY C10 C9 DOUBLE y 1.361 0.0100 1.361 0.0100 -8UY C9 N17 SINGLE y 1.387 0.0157 1.387 0.0157 -8UY C10 C11 SINGLE y 1.380 0.0129 1.380 0.0129 -8UY N16 N17 SINGLE y 1.366 0.0100 1.366 0.0100 -8UY C13 N17 SINGLE y 1.372 0.0141 1.372 0.0141 -8UY C15 N16 DOUBLE y 1.323 0.0100 1.323 0.0100 -8UY C11 C12 DOUBLE y 1.356 0.0100 1.356 0.0100 -8UY C13 C12 SINGLE y 1.407 0.0100 1.407 0.0100 -8UY C13 N14 DOUBLE y 1.331 0.0100 1.331 0.0100 -8UY C15 N14 SINGLE y 1.331 0.0200 1.331 0.0200 -8UY C4 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -8UY C5 H2 SINGLE n 1.082 0.0130 0.944 0.0171 -8UY C7 H3 SINGLE n 1.082 0.0130 0.944 0.0171 -8UY C8 H4 SINGLE n 1.082 0.0130 0.941 0.0168 -8UY C10 H5 SINGLE n 1.082 0.0130 0.943 0.0168 -8UY C15 H6 SINGLE n 1.082 0.0130 0.935 0.0175 -8UY C11 H7 SINGLE n 1.082 0.0130 0.942 0.0176 -8UY C12 H8 SINGLE n 1.082 0.0130 0.945 0.0200 +8UY N1 C2 TRIPLE n 1.143 0.0104 1.143 0.0104 +8UY C2 C3 SINGLE n 1.440 0.0107 1.440 0.0107 +8UY C4 C3 DOUBLE y 1.388 0.0115 1.388 0.0115 +8UY C8 C3 SINGLE y 1.388 0.0115 1.388 0.0115 +8UY C4 C5 SINGLE y 1.380 0.0100 1.380 0.0100 +8UY C7 C8 DOUBLE y 1.380 0.0100 1.380 0.0100 +8UY C5 C6 DOUBLE y 1.386 0.0128 1.386 0.0128 +8UY C6 C7 SINGLE y 1.386 0.0128 1.386 0.0128 +8UY C6 C9 SINGLE n 1.484 0.0100 1.484 0.0100 +8UY C10 C9 DOUBLE n 1.391 0.0157 1.391 0.0157 +8UY C9 N17 SINGLE n 1.392 0.0200 1.392 0.0200 +8UY C10 C11 SINGLE n 1.379 0.0148 1.379 0.0148 +8UY N16 N17 SINGLE y 1.372 0.0146 1.372 0.0146 +8UY C13 N17 SINGLE y 1.361 0.0154 1.361 0.0154 +8UY C15 N16 DOUBLE y 1.332 0.0200 1.332 0.0200 +8UY C11 C12 DOUBLE n 1.354 0.0100 1.354 0.0100 +8UY C13 C12 SINGLE n 1.412 0.0100 1.412 0.0100 +8UY C13 N14 DOUBLE y 1.372 0.0200 1.372 0.0200 +8UY C15 N14 SINGLE y 1.351 0.0148 1.351 0.0148 +8UY C4 H1 SINGLE n 1.085 0.0150 0.943 0.0163 +8UY C5 H2 SINGLE n 1.085 0.0150 0.942 0.0155 +8UY C7 H3 SINGLE n 1.085 0.0150 0.942 0.0155 +8UY C8 H4 SINGLE n 1.085 0.0150 0.943 0.0163 +8UY C10 H5 SINGLE n 1.085 0.0150 0.942 0.0178 +8UY C15 H6 SINGLE n 1.085 0.0150 0.930 0.0100 +8UY C11 H7 SINGLE n 1.085 0.0150 0.949 0.0200 +8UY C12 H8 SINGLE n 1.085 0.0150 0.933 0.0106 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -90,48 +121,49 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8UY C3 C4 C5 119.836 1.50 -8UY C3 C4 H1 120.387 1.50 -8UY C5 C4 H1 119.777 1.50 -8UY C4 C5 C6 120.717 1.50 -8UY C4 C5 H2 119.444 1.50 -8UY C6 C5 H2 119.839 1.50 -8UY C5 C6 C7 118.902 1.50 -8UY C5 C6 C9 120.549 1.85 -8UY C7 C6 C9 120.549 1.85 -8UY C8 C7 C6 120.717 1.50 -8UY C8 C7 H3 119.444 1.50 -8UY C6 C7 H3 119.839 1.50 -8UY C3 C8 C7 119.836 1.50 -8UY C3 C8 H4 120.387 1.50 -8UY C7 C8 H4 119.777 1.50 -8UY C9 C10 C11 120.666 1.50 -8UY C9 C10 H5 119.471 1.50 -8UY C11 C10 H5 119.863 1.50 -8UY N17 C13 C12 119.294 1.50 -8UY N17 C13 N14 109.297 1.50 -8UY C12 C13 N14 131.409 1.50 -8UY N16 C15 N14 112.274 1.50 -8UY N16 C15 H6 123.718 1.50 -8UY N14 C15 H6 124.008 1.50 -8UY N1 C2 C3 177.968 1.50 -8UY C2 C3 C4 120.003 1.50 -8UY C2 C3 C8 120.003 1.50 -8UY C4 C3 C8 119.993 1.50 -8UY C6 C9 C10 122.010 1.63 -8UY C6 C9 N17 120.785 1.50 -8UY C10 C9 N17 117.204 1.50 -8UY C10 C11 C12 121.432 1.50 -8UY C10 C11 H7 119.364 1.50 -8UY C12 C11 H7 119.204 1.50 -8UY C11 C12 C13 119.811 1.50 -8UY C11 C12 H8 120.288 1.50 -8UY C13 C12 H8 119.901 1.50 -8UY C13 N14 C15 105.423 1.50 -8UY N17 N16 C15 103.062 1.50 -8UY C9 N17 N16 128.464 1.77 -8UY C9 N17 C13 121.593 1.50 -8UY N16 N17 C13 109.943 1.50 +8UY C3 C4 C5 119.839 1.50 +8UY C3 C4 H1 120.365 1.50 +8UY C5 C4 H1 119.797 1.50 +8UY C4 C5 C6 120.437 1.50 +8UY C4 C5 H2 119.670 1.50 +8UY C6 C5 H2 119.893 1.50 +8UY C5 C6 C7 119.354 1.50 +8UY C5 C6 C9 120.323 1.50 +8UY C7 C6 C9 120.323 1.50 +8UY C8 C7 C6 120.437 1.50 +8UY C8 C7 H3 119.670 1.50 +8UY C6 C7 H3 119.893 1.50 +8UY C3 C8 C7 119.839 1.50 +8UY C3 C8 H4 120.365 1.50 +8UY C7 C8 H4 119.797 1.50 +8UY C9 C10 C11 119.621 1.50 +8UY C9 C10 H5 119.577 2.35 +8UY C11 C10 H5 120.801 1.50 +8UY N17 C13 C12 120.053 1.50 +8UY N17 C13 N14 107.921 3.00 +8UY C12 C13 N14 132.027 3.00 +8UY N16 C15 N14 114.402 3.00 +8UY N16 C15 H6 122.524 1.50 +8UY N14 C15 H6 123.074 1.50 +8UY N1 C2 C3 180.000 3.00 +8UY C2 C3 C4 119.953 1.50 +8UY C2 C3 C8 119.953 1.50 +8UY C4 C3 C8 120.094 1.50 +8UY C6 C9 C10 122.954 3.00 +8UY C6 C9 N17 117.282 3.00 +8UY C10 C9 N17 119.764 3.00 +8UY C10 C11 C12 120.494 1.50 +8UY C10 C11 H7 120.297 1.50 +8UY C12 C11 H7 119.209 1.50 +8UY C11 C12 C13 119.395 1.50 +8UY C11 C12 H8 120.715 1.50 +8UY C13 C12 H8 119.889 1.50 +8UY C13 N14 C15 104.352 1.50 +8UY N17 N16 C15 105.631 3.00 +8UY C9 N17 N16 131.632 3.00 +8UY C9 N17 C13 120.673 3.00 +8UY N16 N17 C13 107.694 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -142,74 +174,109 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8UY const_sp2_sp2_8 C6 C9 N17 N16 0.000 5.0 2 -8UY const_17 C10 C11 C12 C13 0.000 10.0 2 -8UY const_22 C15 N16 N17 C9 180.000 10.0 2 -8UY const_29 C2 C3 C4 C5 180.000 10.0 2 -8UY const_47 C3 C4 C5 C6 0.000 10.0 2 -8UY const_43 C4 C5 C6 C7 0.000 10.0 2 -8UY sp2_sp2_1 C5 C6 C9 C10 180.000 5.0 2 -8UY const_39 C5 C6 C7 C8 0.000 10.0 2 -8UY const_35 C6 C7 C8 C3 0.000 10.0 2 -8UY const_33 C2 C3 C8 C7 180.000 10.0 2 -8UY const_sp2_sp2_2 C11 C10 C9 C6 180.000 5.0 2 -8UY const_51 C9 C10 C11 C12 0.000 10.0 2 -8UY const_13 C11 C12 C13 N17 0.000 10.0 2 -8UY const_55 N17 C13 N14 C15 0.000 10.0 2 -8UY const_sp2_sp2_9 C12 C13 N17 C9 0.000 5.0 2 -8UY const_25 N16 C15 N14 C13 0.000 10.0 2 -8UY const_23 N14 C15 N16 N17 0.000 10.0 2 -8UY other_tor_1 N1 C2 C3 C4 90.000 10.0 1 +8UY sp2_sp2_1 C6 C9 N17 N16 0.000 5.0 1 +8UY sp2_sp2_2 C10 C11 C12 C13 0.000 5.0 1 +8UY const_0 C15 N16 N17 C9 180.000 0.0 1 +8UY const_1 C2 C3 C4 C5 180.000 0.0 1 +8UY const_2 C3 C4 C5 C6 0.000 0.0 1 +8UY const_3 C4 C5 C6 C7 0.000 0.0 1 +8UY sp2_sp2_3 C5 C6 C9 C10 180.000 5.0 2 +8UY const_4 C5 C6 C7 C8 0.000 0.0 1 +8UY const_5 C6 C7 C8 C3 0.000 0.0 1 +8UY const_6 C2 C3 C8 C7 180.000 0.0 1 +8UY sp2_sp2_4 C11 C10 C9 C6 180.000 5.0 1 +8UY sp2_sp2_5 C9 C10 C11 C12 0.000 5.0 1 +8UY sp2_sp2_6 C11 C12 C13 N17 0.000 5.0 1 +8UY const_7 N17 C13 N14 C15 0.000 0.0 1 +8UY const_8 C12 C13 N17 C9 0.000 0.0 1 +8UY const_9 N16 C15 N14 C13 0.000 0.0 1 +8UY const_10 N14 C15 N16 N17 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8UY plan-1 C10 0.020 -8UY plan-1 C11 0.020 -8UY plan-1 C12 0.020 -8UY plan-1 C13 0.020 -8UY plan-1 C15 0.020 -8UY plan-1 C6 0.020 -8UY plan-1 C9 0.020 -8UY plan-1 H5 0.020 -8UY plan-1 H6 0.020 -8UY plan-1 H7 0.020 -8UY plan-1 H8 0.020 -8UY plan-1 N14 0.020 -8UY plan-1 N16 0.020 -8UY plan-1 N17 0.020 -8UY plan-2 C2 0.020 -8UY plan-2 C3 0.020 -8UY plan-2 C4 0.020 -8UY plan-2 C5 0.020 -8UY plan-2 C6 0.020 -8UY plan-2 C7 0.020 -8UY plan-2 C8 0.020 -8UY plan-2 C9 0.020 -8UY plan-2 H1 0.020 -8UY plan-2 H2 0.020 -8UY plan-2 H3 0.020 -8UY plan-2 H4 0.020 +8UY plan-1 C2 0.020 +8UY plan-1 C3 0.020 +8UY plan-1 C4 0.020 +8UY plan-1 C5 0.020 +8UY plan-1 C6 0.020 +8UY plan-1 C7 0.020 +8UY plan-1 C8 0.020 +8UY plan-1 C9 0.020 +8UY plan-1 H1 0.020 +8UY plan-1 H2 0.020 +8UY plan-1 H3 0.020 +8UY plan-1 H4 0.020 +8UY plan-2 C12 0.020 +8UY plan-2 C13 0.020 +8UY plan-2 C15 0.020 +8UY plan-2 C9 0.020 +8UY plan-2 H6 0.020 +8UY plan-2 N14 0.020 +8UY plan-2 N16 0.020 +8UY plan-2 N17 0.020 +8UY plan-3 C10 0.020 +8UY plan-3 C11 0.020 +8UY plan-3 C9 0.020 +8UY plan-3 H5 0.020 +8UY plan-4 C10 0.020 +8UY plan-4 C6 0.020 +8UY plan-4 C9 0.020 +8UY plan-4 N17 0.020 +8UY plan-5 C10 0.020 +8UY plan-5 C11 0.020 +8UY plan-5 C12 0.020 +8UY plan-5 H7 0.020 +8UY plan-6 C11 0.020 +8UY plan-6 C12 0.020 +8UY plan-6 C13 0.020 +8UY plan-6 H8 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8UY ring-1 C4 YES +8UY ring-1 C5 YES +8UY ring-1 C6 YES +8UY ring-1 C7 YES +8UY ring-1 C8 YES +8UY ring-1 C3 YES +8UY ring-2 C10 NO +8UY ring-2 C13 NO +8UY ring-2 C9 NO +8UY ring-2 C11 NO +8UY ring-2 C12 NO +8UY ring-2 N17 NO +8UY ring-3 C13 YES +8UY ring-3 C15 YES +8UY ring-3 N14 YES +8UY ring-3 N16 YES +8UY ring-3 N17 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8UY SMILES ACDLabs 12.01 N#Cc3ccc(c2cccc1ncnn12)cc3 -8UY InChI InChI 1.03 InChI=1S/C13H8N4/c14-8-10-4-6-11(7-5-10)12-2-1-3-13-15-9-16-17(12)13/h1-7,9H -8UY InChIKey InChI 1.03 DEYMFBHALUHGST-UHFFFAOYSA-N -8UY SMILES_CANONICAL CACTVS 3.385 N#Cc1ccc(cc1)c2cccc3ncnn23 -8UY SMILES CACTVS 3.385 N#Cc1ccc(cc1)c2cccc3ncnn23 -8UY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc(n2c(c1)ncn2)c3ccc(cc3)C#N -8UY SMILES "OpenEye OEToolkits" 2.0.6 c1cc(n2c(c1)ncn2)c3ccc(cc3)C#N +8UY SMILES ACDLabs 12.01 "N#Cc3ccc(c2cccc1ncnn12)cc3" +8UY InChI InChI 1.03 "InChI=1S/C13H8N4/c14-8-10-4-6-11(7-5-10)12-2-1-3-13-15-9-16-17(12)13/h1-7,9H" +8UY InChIKey InChI 1.03 DEYMFBHALUHGST-UHFFFAOYSA-N +8UY SMILES_CANONICAL CACTVS 3.385 "N#Cc1ccc(cc1)c2cccc3ncnn23" +8UY SMILES CACTVS 3.385 "N#Cc1ccc(cc1)c2cccc3ncnn23" +8UY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(n2c(c1)ncn2)c3ccc(cc3)C#N" +8UY SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(n2c(c1)ncn2)c3ccc(cc3)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8UY acedrg 243 "dictionary generator" -8UY acedrg_database 11 "data source" -8UY rdkit 2017.03.2 "Chemoinformatics tool" -8UY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8UY acedrg 326 "dictionary generator" +8UY acedrg_database 12 "data source" +8UY rdkit 2023.03.3 "Chemoinformatics tool" +8UY servalcat 0.4.120 'optimization tool' diff --git a/8/8V6.cif b/8/8V6.cif index a6b810249..8ac9fc814 100644 --- a/8/8V6.cif +++ b/8/8V6.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,146 +7,214 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8V6 8V6 "(2Z,4E)-3-methyl-5-[(1S,4S)-2,6,6-trimethyl-4-[3-(4-methylphenyl)prop-2-ynoxy]-1-oxidanyl-cyclohex-2-en-1-yl]penta-2,4-dienoic acid" NON-POLYMER 58 29 . -# +8V6 8V6 "(2Z,4E)-3-methyl-5-[(1S,4S)-2,6,6-trimethyl-4-[3-(4-methylphenyl)prop-2-ynoxy]-1-oxidanyl-cyclohex-2-en-1-yl]penta-2,4-dienoic acid" NON-POLYMER 59 29 . + data_comp_8V6 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8V6 C1 C C 0 12.219 4.888 8.212 -8V6 C2 C C1 0 12.021 3.464 8.657 -8V6 C3 C C 0 11.427 2.365 7.990 -8V6 C4 C C1 0 10.680 2.474 6.780 -8V6 C5 C C1 0 10.354 1.496 5.900 -8V6 C6 C CH3 0 11.666 0.997 8.549 -8V6 O11 O O 0 11.911 5.217 7.067 -8V6 O12 O OC -1 12.692 5.672 9.033 -8V6 "C1'" C CT 0 9.469 1.647 4.646 -8V6 "C6'" C CT 0 8.816 0.281 4.207 -8V6 "C9'" C CH3 0 8.203 -0.484 5.396 -8V6 "C5'" C CH2 0 9.880 -0.635 3.574 -8V6 "C8'" C CH3 0 7.687 0.508 3.182 -8V6 O1 O OH1 0 8.427 2.583 4.924 -8V6 "C2'" C CR6 0 10.392 2.219 3.557 -8V6 "C7'" C CH3 0 10.730 3.689 3.614 -8V6 "C3'" C CR16 0 10.905 1.451 2.600 -8V6 "C4'" C CH1 0 10.568 0.006 2.374 -8V6 "O4'" O O2 0 11.772 -0.724 2.095 -8V6 CA1 C CH2 0 12.111 -0.805 0.717 -8V6 CA2 C CSP 0 13.425 -1.427 0.546 -8V6 CA3 C CSP 0 14.488 -1.941 0.381 -8V6 CA4 C CR6 0 15.796 -2.500 0.158 -8V6 CA5 C CR16 0 16.177 -2.947 -1.109 -8V6 CA6 C CR16 0 17.439 -3.484 -1.313 -8V6 CA7 C CR6 0 18.353 -3.593 -0.270 -8V6 CA0 C CH3 0 19.725 -4.179 -0.500 -8V6 CA8 C CR16 0 17.962 -3.145 0.989 -8V6 CA9 C CR16 0 16.715 -2.610 1.203 -8V6 H1 H H 0 12.337 3.275 9.525 -8V6 H2 H H 0 10.331 3.325 6.601 -8V6 H3 H H 0 10.727 0.644 6.050 -8V6 H4 H H 0 12.106 1.058 9.410 -8V6 H5 H H 0 12.226 0.493 7.939 -8V6 H6 H H 0 10.818 0.541 8.656 -8V6 H8 H H 0 8.908 -0.877 5.937 -8V6 H9 H H 0 7.628 -1.192 5.063 -8V6 H10 H H 0 7.678 0.122 5.943 -8V6 H11 H H 0 9.444 -1.476 3.294 -8V6 H12 H H 0 10.556 -0.857 4.259 -8V6 H13 H H 0 7.465 -0.333 2.750 -8V6 H14 H H 0 7.971 1.148 2.508 -8V6 H15 H H 0 6.899 0.850 3.636 -8V6 H16 H H 0 8.060 2.392 5.663 -8V6 H17 H H 0 10.419 4.080 4.442 -8V6 H18 H H 0 10.307 4.143 2.870 -8V6 H19 H H 0 11.690 3.800 3.551 -8V6 H20 H H 0 11.535 1.853 2.014 -8V6 H21 H H 0 9.960 -0.060 1.595 -8V6 H22 H H 0 12.121 0.101 0.329 -8V6 H23 H H 0 11.430 -1.339 0.246 -8V6 H24 H H 0 15.575 -2.883 -1.829 -8V6 H25 H H 0 17.683 -3.782 -2.174 -8V6 H26 H H 0 20.239 -4.143 0.323 -8V6 H27 H H 0 20.184 -3.671 -1.189 -8V6 H28 H H 0 19.639 -5.103 -0.786 -8V6 H29 H H 0 18.567 -3.209 1.709 -8V6 H30 H H 0 16.478 -2.315 2.065 +8V6 C1 C1 C C 0 12.236 4.769 8.196 +8V6 C2 C2 C C1 0 12.256 3.312 8.578 +8V6 C3 C3 C C 0 11.755 2.223 7.938 +8V6 C4 C4 C C1 0 10.870 2.297 6.794 +8V6 C5 C5 C C1 0 10.491 1.386 5.816 +8V6 C6 C6 C CH3 0 12.243 0.870 8.442 +8V6 O11 O1 O O 0 11.793 5.215 7.147 +8V6 O12 O2 O OH1 0 12.742 5.607 9.077 +8V6 "C1'" C7 C CT 0 9.413 1.559 4.670 +8V6 "C6'" C8 C CT 0 8.718 0.186 4.186 +8V6 "C9'" C9 C CH3 0 8.225 -0.688 5.363 +8V6 "C5'" C10 C CH2 0 9.744 -0.659 3.381 +8V6 "C8'" C11 C CH3 0 7.468 0.483 3.326 +8V6 O1 O3 O OH1 0 8.408 2.460 5.191 +8V6 "C2'" C12 C CR6 0 10.214 2.245 3.517 +8V6 "C7'" C13 C CH3 0 10.378 3.749 3.532 +8V6 "C3'" C14 C CR16 0 10.788 1.504 2.563 +8V6 "C4'" C15 C CH1 0 10.528 0.046 2.270 +8V6 "O4'" O4 O O2 0 11.792 -0.611 2.063 +8V6 CA1 C16 C CH2 0 12.052 -1.094 0.744 +8V6 CA2 C17 C CSP 0 13.412 -1.618 0.608 +8V6 CA3 C18 C CSP 0 14.516 -2.049 0.459 +8V6 CA4 C19 C CR6 0 15.844 -2.575 0.235 +8V6 CA5 C20 C CR16 0 16.242 -2.982 -1.035 +8V6 CA6 C21 C CR16 0 17.512 -3.485 -1.243 +8V6 CA7 C22 C CR6 0 18.421 -3.595 -0.203 +8V6 CA0 C23 C CH3 0 19.809 -4.148 -0.437 +8V6 CA8 C24 C CR16 0 18.015 -3.189 1.059 +8V6 CA9 C25 C CR16 0 16.757 -2.688 1.281 +8V6 H1 H1 H H 0 12.683 3.138 9.405 +8V6 H2 H2 H H 0 10.430 3.126 6.707 +8V6 H3 H3 H H 0 10.957 0.566 5.815 +8V6 H4 H4 H H 0 11.729 0.154 8.041 +8V6 H5 H5 H H 0 12.142 0.823 9.406 +8V6 H6 H6 H H 0 13.178 0.757 8.214 +8V6 H7 H7 H H 0 13.054 5.261 9.827 +8V6 H8 H8 H H 0 7.634 -0.164 5.932 +8V6 H9 H9 H H 0 8.971 -1.002 5.903 +8V6 H10 H10 H H 0 7.736 -1.466 5.038 +8V6 H11 H11 H H 0 10.390 -1.025 4.006 +8V6 H12 H12 H H 0 9.280 -1.417 2.987 +8V6 H13 H13 H H 0 7.113 -0.337 2.936 +8V6 H14 H14 H H 0 7.699 1.093 2.606 +8V6 H15 H15 H H 0 6.770 0.897 3.864 +8V6 H16 H16 H H 0 8.037 2.196 5.897 +8V6 H17 H17 H H 0 9.514 4.173 3.629 +8V6 H18 H18 H H 0 10.776 4.050 2.703 +8V6 H19 H19 H H 0 10.947 4.005 4.270 +8V6 H20 H20 H H 0 11.436 1.915 2.010 +8V6 H21 H21 H H 0 9.977 -0.006 1.444 +8V6 H22 H22 H H 0 11.412 -1.806 0.526 +8V6 H23 H23 H H 0 11.926 -0.365 0.097 +8V6 H24 H24 H H 0 15.641 -2.915 -1.759 +8V6 H25 H25 H H 0 17.768 -3.757 -2.110 +8V6 H26 H26 H H 0 20.434 -3.746 0.191 +8V6 H27 H27 H H 0 20.096 -3.947 -1.344 +8V6 H28 H28 H H 0 19.801 -5.112 -0.309 +8V6 H29 H29 H H 0 18.620 -3.258 1.781 +8V6 H30 H30 H H 0 16.509 -2.418 2.150 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8V6 C1 C(CCH)(OH)(O) +8V6 C2 C(CCC)(COO)(H) +8V6 C3 C(CH3)(CCH)2 +8V6 C4 C(CC[6]H)(CCC)(H) +8V6 C5 C(C[6]C[6]2O)(CCH)(H) +8V6 C6 C(CCC)(H)3 +8V6 O11 O(CCO) +8V6 O12 O(CCO)(H) +8V6 "C1'" C[6](C[6]C[6]CC)(C[6]C[6]C)(CCH)(OH){1|C<4>,3|H<1>} +8V6 "C6'" C[6](C[6]C[6]CO)(C[6]C[6]HH)(CH3)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>} +8V6 "C9'" C(C[6]C[6]2C)(H)3 +8V6 "C5'" C[6](C[6]C[6]CC)(C[6]C[6]HO)(H)2{1|H<1>,1|O<2>,2|C<3>} +8V6 "C8'" C(C[6]C[6]2C)(H)3 +8V6 O1 O(C[6]C[6]2C)(H) +8V6 "C2'" C[6](C[6]C[6]CO)(C[6]C[6]H)(CH3){1|H<1>,1|O<2>,3|C<4>} +8V6 "C7'" C(C[6]C[6]2)(H)3 +8V6 "C3'" C[6](C[6]C[6]HO)(C[6]C[6]C)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>} +8V6 "C4'" C[6](C[6]C[6]HH)(C[6]C[6]H)(OC)(H){4|C<4>} +8V6 "O4'" O(C[6]C[6]2H)(CCHH) +8V6 CA1 C(OC[6])(CC)(H)2 +8V6 CA2 C(CC[6a])(CHHO) +8V6 CA3 C(C[6a]C[6a]2)(CC) +8V6 CA4 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +8V6 CA5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +8V6 CA6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +8V6 CA7 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,2|H<1>} +8V6 CA0 C(C[6a]C[6a]2)(H)3 +8V6 CA8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +8V6 CA9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +8V6 H1 H(CCC) +8V6 H2 H(CCC) +8V6 H3 H(CC[6]C) +8V6 H4 H(CCHH) +8V6 H5 H(CCHH) +8V6 H6 H(CCHH) +8V6 H7 H(OC) +8V6 H8 H(CC[6]HH) +8V6 H9 H(CC[6]HH) +8V6 H10 H(CC[6]HH) +8V6 H11 H(C[6]C[6]2H) +8V6 H12 H(C[6]C[6]2H) +8V6 H13 H(CC[6]HH) +8V6 H14 H(CC[6]HH) +8V6 H15 H(CC[6]HH) +8V6 H16 H(OC[6]) +8V6 H17 H(CC[6]HH) +8V6 H18 H(CC[6]HH) +8V6 H19 H(CC[6]HH) +8V6 H20 H(C[6]C[6]2) +8V6 H21 H(C[6]C[6]2O) +8V6 H22 H(CCHO) +8V6 H23 H(CCHO) +8V6 H24 H(C[6a]C[6a]2) +8V6 H25 H(C[6a]C[6a]2) +8V6 H26 H(CC[6a]HH) +8V6 H27 H(CC[6a]HH) +8V6 H28 H(CC[6a]HH) +8V6 H29 H(C[6a]C[6a]2) +8V6 H30 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8V6 CA5 CA6 DOUBLE y 1.383 0.0100 1.383 0.0100 -8V6 CA4 CA5 SINGLE y 1.393 0.0105 1.393 0.0105 -8V6 CA6 CA7 SINGLE y 1.386 0.0124 1.386 0.0124 -8V6 CA1 CA2 SINGLE n 1.464 0.0100 1.464 0.0100 -8V6 "O4'" CA1 SINGLE n 1.420 0.0100 1.420 0.0100 -8V6 CA2 CA3 TRIPLE n 1.192 0.0100 1.192 0.0100 -8V6 CA3 CA4 SINGLE n 1.440 0.0134 1.440 0.0134 -8V6 CA4 CA9 DOUBLE y 1.393 0.0105 1.393 0.0105 -8V6 CA7 CA0 SINGLE n 1.507 0.0176 1.507 0.0176 -8V6 CA7 CA8 DOUBLE y 1.386 0.0124 1.386 0.0124 -8V6 CA8 CA9 SINGLE y 1.369 0.0100 1.369 0.0100 -8V6 "C3'" "C4'" SINGLE n 1.498 0.0100 1.498 0.0100 -8V6 "C2'" "C3'" DOUBLE n 1.325 0.0100 1.325 0.0100 -8V6 "C4'" "O4'" SINGLE n 1.432 0.0134 1.432 0.0134 -8V6 "C5'" "C4'" SINGLE n 1.522 0.0100 1.522 0.0100 -8V6 "C2'" "C7'" SINGLE n 1.505 0.0100 1.505 0.0100 -8V6 "C1'" "C2'" SINGLE n 1.511 0.0174 1.511 0.0174 -8V6 "C6'" "C8'" SINGLE n 1.537 0.0100 1.537 0.0100 -8V6 "C6'" "C5'" SINGLE n 1.536 0.0100 1.536 0.0100 -8V6 "C1'" "C6'" SINGLE n 1.542 0.0186 1.542 0.0186 -8V6 "C6'" "C9'" SINGLE n 1.537 0.0100 1.537 0.0100 -8V6 "C1'" O1 SINGLE n 1.417 0.0170 1.417 0.0170 -8V6 C5 "C1'" SINGLE n 1.517 0.0200 1.517 0.0200 -8V6 C4 C5 DOUBLE n 1.339 0.0200 1.339 0.0200 -8V6 C3 C4 SINGLE n 1.408 0.0200 1.408 0.0200 -8V6 C3 C6 SINGLE n 1.483 0.0200 1.483 0.0200 -8V6 C2 C3 DOUBLE n 1.392 0.0200 1.392 0.0200 -8V6 C1 O11 DOUBLE n 1.230 0.0200 1.230 0.0200 -8V6 C1 C2 SINGLE n 1.492 0.0200 1.492 0.0200 -8V6 C1 O12 SINGLE n 1.230 0.0200 1.230 0.0200 -8V6 C2 H1 SINGLE n 1.082 0.0130 0.943 0.0196 -8V6 C4 H2 SINGLE n 1.082 0.0130 0.943 0.0200 -8V6 C5 H3 SINGLE n 1.082 0.0130 0.944 0.0200 -8V6 C6 H4 SINGLE n 1.089 0.0100 0.969 0.0177 -8V6 C6 H5 SINGLE n 1.089 0.0100 0.969 0.0177 -8V6 C6 H6 SINGLE n 1.089 0.0100 0.969 0.0177 -8V6 "C9'" H8 SINGLE n 1.089 0.0100 0.971 0.0171 -8V6 "C9'" H9 SINGLE n 1.089 0.0100 0.971 0.0171 -8V6 "C9'" H10 SINGLE n 1.089 0.0100 0.971 0.0171 -8V6 "C5'" H11 SINGLE n 1.089 0.0100 0.988 0.0100 -8V6 "C5'" H12 SINGLE n 1.089 0.0100 0.988 0.0100 -8V6 "C8'" H13 SINGLE n 1.089 0.0100 0.971 0.0171 -8V6 "C8'" H14 SINGLE n 1.089 0.0100 0.971 0.0171 -8V6 "C8'" H15 SINGLE n 1.089 0.0100 0.971 0.0171 -8V6 O1 H16 SINGLE n 0.970 0.0120 0.845 0.0200 -8V6 "C7'" H17 SINGLE n 1.089 0.0100 0.969 0.0158 -8V6 "C7'" H18 SINGLE n 1.089 0.0100 0.969 0.0158 -8V6 "C7'" H19 SINGLE n 1.089 0.0100 0.969 0.0158 -8V6 "C3'" H20 SINGLE n 1.082 0.0130 0.949 0.0200 -8V6 "C4'" H21 SINGLE n 1.089 0.0100 0.989 0.0200 -8V6 CA1 H22 SINGLE n 1.089 0.0100 0.985 0.0100 -8V6 CA1 H23 SINGLE n 1.089 0.0100 0.985 0.0100 -8V6 CA5 H24 SINGLE n 1.082 0.0130 0.941 0.0168 -8V6 CA6 H25 SINGLE n 1.082 0.0130 0.943 0.0173 -8V6 CA0 H26 SINGLE n 1.089 0.0100 0.971 0.0135 -8V6 CA0 H27 SINGLE n 1.089 0.0100 0.971 0.0135 -8V6 CA0 H28 SINGLE n 1.089 0.0100 0.971 0.0135 -8V6 CA8 H29 SINGLE n 1.082 0.0130 0.943 0.0173 -8V6 CA9 H30 SINGLE n 1.082 0.0130 0.941 0.0168 +8V6 CA5 CA6 DOUBLE y 1.382 0.0100 1.382 0.0100 +8V6 CA4 CA5 SINGLE y 1.393 0.0121 1.393 0.0121 +8V6 CA6 CA7 SINGLE y 1.385 0.0120 1.385 0.0120 +8V6 CA1 CA2 SINGLE n 1.464 0.0100 1.464 0.0100 +8V6 "O4'" CA1 SINGLE n 1.421 0.0111 1.421 0.0111 +8V6 CA2 CA3 TRIPLE n 1.194 0.0100 1.194 0.0100 +8V6 CA3 CA4 SINGLE n 1.446 0.0100 1.446 0.0100 +8V6 CA4 CA9 DOUBLE y 1.393 0.0121 1.393 0.0121 +8V6 CA7 CA0 SINGLE n 1.505 0.0200 1.505 0.0200 +8V6 CA7 CA8 DOUBLE y 1.385 0.0120 1.385 0.0120 +8V6 CA8 CA9 SINGLE y 1.372 0.0100 1.372 0.0100 +8V6 "C3'" "C4'" SINGLE n 1.503 0.0124 1.503 0.0124 +8V6 "C2'" "C3'" DOUBLE n 1.329 0.0100 1.329 0.0100 +8V6 "C4'" "O4'" SINGLE n 1.433 0.0100 1.433 0.0100 +8V6 "C5'" "C4'" SINGLE n 1.524 0.0103 1.524 0.0103 +8V6 "C2'" "C7'" SINGLE n 1.505 0.0100 1.505 0.0100 +8V6 "C1'" "C2'" SINGLE n 1.512 0.0191 1.512 0.0191 +8V6 "C6'" "C8'" SINGLE n 1.532 0.0100 1.532 0.0100 +8V6 "C6'" "C5'" SINGLE n 1.536 0.0103 1.536 0.0103 +8V6 "C1'" "C6'" SINGLE n 1.543 0.0190 1.543 0.0190 +8V6 "C6'" "C9'" SINGLE n 1.532 0.0100 1.532 0.0100 +8V6 "C1'" O1 SINGLE n 1.422 0.0200 1.422 0.0200 +8V6 C5 "C1'" SINGLE n 1.546 0.0178 1.546 0.0178 +8V6 C4 C5 DOUBLE n 1.362 0.0200 1.362 0.0200 +8V6 C3 C4 SINGLE n 1.406 0.0200 1.406 0.0200 +8V6 C3 C6 SINGLE n 1.493 0.0200 1.493 0.0200 +8V6 C2 C3 DOUBLE n 1.348 0.0100 1.348 0.0100 +8V6 C1 O11 DOUBLE n 1.222 0.0149 1.222 0.0149 +8V6 C1 C2 SINGLE n 1.474 0.0200 1.474 0.0200 +8V6 C1 O12 SINGLE n 1.305 0.0165 1.305 0.0165 +8V6 C2 H1 SINGLE n 1.085 0.0150 0.945 0.0148 +8V6 C4 H2 SINGLE n 1.085 0.0150 0.946 0.0200 +8V6 C5 H3 SINGLE n 1.085 0.0150 0.945 0.0200 +8V6 C6 H4 SINGLE n 1.092 0.0100 0.969 0.0173 +8V6 C6 H5 SINGLE n 1.092 0.0100 0.969 0.0173 +8V6 C6 H6 SINGLE n 1.092 0.0100 0.969 0.0173 +8V6 O12 H7 SINGLE n 0.966 0.0059 0.882 0.0200 +8V6 "C9'" H8 SINGLE n 1.092 0.0100 0.972 0.0162 +8V6 "C9'" H9 SINGLE n 1.092 0.0100 0.972 0.0162 +8V6 "C9'" H10 SINGLE n 1.092 0.0100 0.972 0.0162 +8V6 "C5'" H11 SINGLE n 1.092 0.0100 0.970 0.0100 +8V6 "C5'" H12 SINGLE n 1.092 0.0100 0.970 0.0100 +8V6 "C8'" H13 SINGLE n 1.092 0.0100 0.972 0.0162 +8V6 "C8'" H14 SINGLE n 1.092 0.0100 0.972 0.0162 +8V6 "C8'" H15 SINGLE n 1.092 0.0100 0.972 0.0162 +8V6 O1 H16 SINGLE n 0.972 0.0180 0.839 0.0200 +8V6 "C7'" H17 SINGLE n 1.092 0.0100 0.967 0.0130 +8V6 "C7'" H18 SINGLE n 1.092 0.0100 0.967 0.0130 +8V6 "C7'" H19 SINGLE n 1.092 0.0100 0.967 0.0130 +8V6 "C3'" H20 SINGLE n 1.085 0.0150 0.943 0.0200 +8V6 "C4'" H21 SINGLE n 1.092 0.0100 0.992 0.0163 +8V6 CA1 H22 SINGLE n 1.092 0.0100 0.980 0.0185 +8V6 CA1 H23 SINGLE n 1.092 0.0100 0.980 0.0185 +8V6 CA5 H24 SINGLE n 1.085 0.0150 0.943 0.0163 +8V6 CA6 H25 SINGLE n 1.085 0.0150 0.944 0.0143 +8V6 CA0 H26 SINGLE n 1.092 0.0100 0.972 0.0144 +8V6 CA0 H27 SINGLE n 1.092 0.0100 0.972 0.0144 +8V6 CA0 H28 SINGLE n 1.092 0.0100 0.972 0.0144 +8V6 CA8 H29 SINGLE n 1.085 0.0150 0.944 0.0143 +8V6 CA9 H30 SINGLE n 1.085 0.0150 0.943 0.0163 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -155,109 +222,111 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8V6 O11 C1 C2 118.064 1.74 -8V6 O11 C1 O12 123.870 1.50 -8V6 C2 C1 O12 118.060 1.74 -8V6 C3 C2 C1 125.527 3.00 -8V6 C3 C2 H1 116.544 1.81 -8V6 C1 C2 H1 117.929 1.95 -8V6 C4 C3 C6 119.189 3.00 -8V6 C4 C3 C2 121.623 3.00 -8V6 C6 C3 C2 119.189 3.00 -8V6 C5 C4 C3 125.403 3.00 -8V6 C5 C4 H2 118.177 2.50 -8V6 C3 C4 H2 116.420 1.81 -8V6 "C1'" C5 C4 125.011 3.00 -8V6 "C1'" C5 H3 117.438 1.94 -8V6 C4 C5 H3 117.550 1.50 -8V6 C3 C6 H4 109.517 1.50 -8V6 C3 C6 H5 109.517 1.50 -8V6 C3 C6 H6 109.517 1.50 -8V6 H4 C6 H5 109.342 1.50 -8V6 H4 C6 H6 109.342 1.50 -8V6 H5 C6 H6 109.342 1.50 -8V6 "C2'" "C1'" "C6'" 112.021 2.38 -8V6 "C2'" "C1'" O1 109.527 2.40 -8V6 "C2'" "C1'" C5 109.919 2.81 -8V6 "C6'" "C1'" O1 109.247 2.43 -8V6 "C6'" "C1'" C5 111.056 2.52 -8V6 O1 "C1'" C5 108.672 2.53 -8V6 "C8'" "C6'" "C5'" 109.793 1.96 -8V6 "C8'" "C6'" "C1'" 111.163 2.25 -8V6 "C8'" "C6'" "C9'" 109.315 1.50 -8V6 "C5'" "C6'" "C1'" 111.124 1.57 -8V6 "C5'" "C6'" "C9'" 109.793 1.96 -8V6 "C1'" "C6'" "C9'" 111.163 2.25 -8V6 "C6'" "C9'" H8 109.476 1.50 -8V6 "C6'" "C9'" H9 109.476 1.50 -8V6 "C6'" "C9'" H10 109.476 1.50 -8V6 H8 "C9'" H9 109.363 1.50 -8V6 H8 "C9'" H10 109.363 1.50 -8V6 H9 "C9'" H10 109.363 1.50 -8V6 "C4'" "C5'" "C6'" 111.124 1.57 -8V6 "C4'" "C5'" H11 109.196 1.50 -8V6 "C4'" "C5'" H12 109.196 1.50 -8V6 "C6'" "C5'" H11 108.191 1.50 -8V6 "C6'" "C5'" H12 108.191 1.50 -8V6 H11 "C5'" H12 107.757 1.50 -8V6 "C6'" "C8'" H13 109.476 1.50 -8V6 "C6'" "C8'" H14 109.476 1.50 -8V6 "C6'" "C8'" H15 109.476 1.50 -8V6 H13 "C8'" H14 109.363 1.50 -8V6 H13 "C8'" H15 109.363 1.50 -8V6 H14 "C8'" H15 109.363 1.50 -8V6 "C1'" O1 H16 108.823 1.62 -8V6 "C3'" "C2'" "C7'" 122.653 1.51 -8V6 "C3'" "C2'" "C1'" 121.117 3.00 -8V6 "C7'" "C2'" "C1'" 116.230 2.44 -8V6 "C2'" "C7'" H17 109.465 1.50 -8V6 "C2'" "C7'" H18 109.465 1.50 -8V6 "C2'" "C7'" H19 109.465 1.50 -8V6 H17 "C7'" H18 109.339 1.50 -8V6 H17 "C7'" H19 109.339 1.50 -8V6 H18 "C7'" H19 109.339 1.50 -8V6 "C4'" "C3'" "C2'" 123.908 1.50 -8V6 "C4'" "C3'" H20 118.200 1.50 -8V6 "C2'" "C3'" H20 117.891 1.92 -8V6 "C3'" "C4'" "O4'" 109.730 2.14 -8V6 "C3'" "C4'" "C5'" 111.749 1.50 -8V6 "C3'" "C4'" H21 109.070 1.50 -8V6 "O4'" "C4'" "C5'" 109.873 3.00 -8V6 "O4'" "C4'" H21 109.143 1.50 -8V6 "C5'" "C4'" H21 108.845 1.61 -8V6 CA1 "O4'" "C4'" 113.843 1.50 -8V6 CA2 CA1 "O4'" 109.984 1.89 -8V6 CA2 CA1 H22 109.370 1.50 -8V6 CA2 CA1 H23 109.370 1.50 -8V6 "O4'" CA1 H22 108.980 1.50 -8V6 "O4'" CA1 H23 108.980 1.50 -8V6 H22 CA1 H23 108.181 1.50 -8V6 CA1 CA2 CA3 180.000 3.00 -8V6 CA2 CA3 CA4 177.148 2.11 -8V6 CA5 CA4 CA3 120.804 1.50 -8V6 CA5 CA4 CA9 118.392 1.50 -8V6 CA3 CA4 CA9 120.804 1.50 -8V6 CA6 CA5 CA4 120.613 1.50 -8V6 CA6 CA5 H24 119.642 1.50 -8V6 CA4 CA5 H24 119.745 1.50 -8V6 CA5 CA6 CA7 121.267 1.50 -8V6 CA5 CA6 H25 119.497 1.50 -8V6 CA7 CA6 H25 119.236 1.50 -8V6 CA6 CA7 CA0 121.076 1.50 -8V6 CA6 CA7 CA8 117.849 1.50 -8V6 CA0 CA7 CA8 121.076 1.50 -8V6 CA7 CA0 H26 109.567 1.50 -8V6 CA7 CA0 H27 109.567 1.50 -8V6 CA7 CA0 H28 109.567 1.50 -8V6 H26 CA0 H27 109.348 1.50 -8V6 H26 CA0 H28 109.348 1.50 -8V6 H27 CA0 H28 109.348 1.50 -8V6 CA7 CA8 CA9 121.267 1.50 -8V6 CA7 CA8 H29 119.236 1.50 -8V6 CA9 CA8 H29 119.497 1.50 -8V6 CA4 CA9 CA8 120.613 1.50 -8V6 CA4 CA9 H30 119.745 1.50 -8V6 CA8 CA9 H30 119.642 1.50 +8V6 O11 C1 C2 124.106 3.00 +8V6 O11 C1 O12 122.649 2.18 +8V6 C2 C1 O12 113.245 3.00 +8V6 C3 C2 C1 127.713 1.50 +8V6 C3 C2 H1 116.695 3.00 +8V6 C1 C2 H1 115.591 2.16 +8V6 C4 C3 C6 117.801 2.81 +8V6 C4 C3 C2 120.426 3.00 +8V6 C6 C3 C2 121.773 3.00 +8V6 C5 C4 C3 126.498 2.97 +8V6 C5 C4 H2 117.640 3.00 +8V6 C3 C4 H2 115.862 3.00 +8V6 "C1'" C5 C4 125.109 3.00 +8V6 "C1'" C5 H3 117.146 3.00 +8V6 C4 C5 H3 117.745 3.00 +8V6 C3 C6 H4 109.601 1.50 +8V6 C3 C6 H5 109.601 1.50 +8V6 C3 C6 H6 109.601 1.50 +8V6 H4 C6 H5 109.310 2.16 +8V6 H4 C6 H6 109.310 2.16 +8V6 H5 C6 H6 109.310 2.16 +8V6 C1 O12 H7 110.557 3.00 +8V6 "C2'" "C1'" "C6'" 112.013 3.00 +8V6 "C2'" "C1'" O1 109.432 3.00 +8V6 "C2'" "C1'" C5 109.965 3.00 +8V6 "C6'" "C1'" O1 109.292 3.00 +8V6 "C6'" "C1'" C5 110.878 3.00 +8V6 O1 "C1'" C5 108.549 3.00 +8V6 "C8'" "C6'" "C5'" 109.672 2.83 +8V6 "C8'" "C6'" "C1'" 111.156 3.00 +8V6 "C8'" "C6'" "C9'" 107.476 1.50 +8V6 "C5'" "C6'" "C1'" 111.120 2.93 +8V6 "C5'" "C6'" "C9'" 109.672 2.83 +8V6 "C1'" "C6'" "C9'" 111.156 3.00 +8V6 "C6'" "C9'" H8 109.818 2.50 +8V6 "C6'" "C9'" H9 109.818 2.50 +8V6 "C6'" "C9'" H10 109.818 2.50 +8V6 H8 "C9'" H9 109.341 1.90 +8V6 H8 "C9'" H10 109.341 1.90 +8V6 H9 "C9'" H10 109.341 1.90 +8V6 "C4'" "C5'" "C6'" 111.120 2.93 +8V6 "C4'" "C5'" H11 109.178 1.50 +8V6 "C4'" "C5'" H12 109.178 1.50 +8V6 "C6'" "C5'" H11 108.799 1.54 +8V6 "C6'" "C5'" H12 108.799 1.54 +8V6 H11 "C5'" H12 107.607 1.50 +8V6 "C6'" "C8'" H13 109.818 2.50 +8V6 "C6'" "C8'" H14 109.818 2.50 +8V6 "C6'" "C8'" H15 109.818 2.50 +8V6 H13 "C8'" H14 109.341 1.90 +8V6 H13 "C8'" H15 109.341 1.90 +8V6 H14 "C8'" H15 109.341 1.90 +8V6 "C1'" O1 H16 110.061 3.00 +8V6 "C3'" "C2'" "C7'" 122.551 1.96 +8V6 "C3'" "C2'" "C1'" 121.261 3.00 +8V6 "C7'" "C2'" "C1'" 116.188 3.00 +8V6 "C2'" "C7'" H17 109.472 1.50 +8V6 "C2'" "C7'" H18 109.472 1.50 +8V6 "C2'" "C7'" H19 109.472 1.50 +8V6 H17 "C7'" H18 109.274 3.00 +8V6 H17 "C7'" H19 109.274 3.00 +8V6 H18 "C7'" H19 109.274 3.00 +8V6 "C4'" "C3'" "C2'" 124.081 3.00 +8V6 "C4'" "C3'" H20 117.866 2.44 +8V6 "C2'" "C3'" H20 118.053 3.00 +8V6 "C3'" "C4'" "O4'" 109.252 3.00 +8V6 "C3'" "C4'" "C5'" 111.697 1.50 +8V6 "C3'" "C4'" H21 109.040 2.11 +8V6 "O4'" "C4'" "C5'" 109.873 3.00 +8V6 "O4'" "C4'" H21 109.235 1.50 +8V6 "C5'" "C4'" H21 108.751 2.28 +8V6 CA1 "O4'" "C4'" 113.583 1.50 +8V6 CA2 CA1 "O4'" 111.574 3.00 +8V6 CA2 CA1 H22 109.317 1.50 +8V6 CA2 CA1 H23 109.317 1.50 +8V6 "O4'" CA1 H22 109.053 1.50 +8V6 "O4'" CA1 H23 109.053 1.50 +8V6 H22 CA1 H23 108.042 1.50 +8V6 CA1 CA2 CA3 180.000 3.00 +8V6 CA2 CA3 CA4 180.000 3.00 +8V6 CA5 CA4 CA3 120.768 1.50 +8V6 CA5 CA4 CA9 118.465 1.50 +8V6 CA3 CA4 CA9 120.768 1.50 +8V6 CA6 CA5 CA4 120.551 1.50 +8V6 CA6 CA5 H24 119.680 1.50 +8V6 CA4 CA5 H24 119.769 1.50 +8V6 CA5 CA6 CA7 121.258 1.50 +8V6 CA5 CA6 H25 119.496 1.50 +8V6 CA7 CA6 H25 119.246 1.50 +8V6 CA6 CA7 CA0 121.042 1.75 +8V6 CA6 CA7 CA8 117.916 1.50 +8V6 CA0 CA7 CA8 121.042 1.75 +8V6 CA7 CA0 H26 109.565 1.50 +8V6 CA7 CA0 H27 109.565 1.50 +8V6 CA7 CA0 H28 109.565 1.50 +8V6 H26 CA0 H27 109.334 1.91 +8V6 H26 CA0 H28 109.334 1.91 +8V6 H27 CA0 H28 109.334 1.91 +8V6 CA7 CA8 CA9 121.258 1.50 +8V6 CA7 CA8 H29 119.246 1.50 +8V6 CA9 CA8 H29 119.496 1.50 +8V6 CA4 CA9 CA8 120.551 1.50 +8V6 CA4 CA9 H30 119.769 1.50 +8V6 CA8 CA9 H30 119.680 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -268,34 +337,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8V6 sp2_sp2_17 O11 C1 C2 C3 180.000 5.0 2 -8V6 sp3_sp3_4 "O4'" "C4'" "C5'" "C6'" 180.000 10.0 3 -8V6 sp2_sp3_19 "C3'" "C2'" "C7'" H17 150.000 10.0 6 -8V6 sp2_sp2_3 "C7'" "C2'" "C3'" "C4'" 180.000 5.0 2 -8V6 sp2_sp3_8 "C2'" "C3'" "C4'" "O4'" 120.000 10.0 6 -8V6 sp3_sp3_25 "C3'" "C4'" "O4'" CA1 180.000 10.0 3 -8V6 sp3_sp3_22 CA2 CA1 "O4'" "C4'" 180.000 10.0 3 -8V6 sp3_sp3_19 CA3 CA2 CA1 "O4'" 180.000 10.0 3 -8V6 sp2_sp2_13 C1 C2 C3 C4 180.000 5.0 2 -8V6 other_tor_1 CA1 CA2 CA3 CA4 180.000 10.0 1 -8V6 other_tor_2 CA2 CA3 CA4 CA5 90.000 10.0 1 -8V6 const_sp2_sp2_3 CA3 CA4 CA5 CA6 180.000 5.0 2 -8V6 const_23 CA3 CA4 CA9 CA8 180.000 10.0 2 -8V6 const_sp2_sp2_5 CA4 CA5 CA6 CA7 0.000 5.0 2 -8V6 const_10 CA5 CA6 CA7 CA0 180.000 10.0 2 -8V6 sp2_sp3_13 CA6 CA7 CA0 H26 150.000 10.0 6 -8V6 const_15 CA0 CA7 CA8 CA9 180.000 10.0 2 -8V6 const_17 CA7 CA8 CA9 CA4 0.000 10.0 2 -8V6 sp2_sp2_11 C6 C3 C4 C5 0.000 5.0 2 -8V6 sp2_sp3_31 C4 C3 C6 H4 0.000 10.0 6 -8V6 sp2_sp2_5 C3 C4 C5 "C1'" 180.000 5.0 2 -8V6 sp2_sp3_27 C4 C5 "C1'" O1 -120.000 10.0 6 -8V6 sp3_sp3_57 C5 "C1'" O1 H16 -60.000 10.0 3 -8V6 sp2_sp3_5 "C7'" "C2'" "C1'" O1 -60.000 10.0 6 -8V6 sp3_sp3_42 O1 "C1'" "C6'" "C8'" -60.000 10.0 3 -8V6 sp3_sp3_52 "C8'" "C6'" "C9'" H8 -60.000 10.0 3 -8V6 sp3_sp3_11 "C4'" "C5'" "C6'" "C8'" 180.000 10.0 3 -8V6 sp3_sp3_34 "C9'" "C6'" "C8'" H13 -60.000 10.0 3 +8V6 sp2_sp2_1 O11 C1 C2 C3 0.000 5.0 2 +8V6 sp2_sp2_2 O11 C1 O12 H7 180.000 5.0 2 +8V6 sp3_sp3_1 "O4'" "C4'" "C5'" "C6'" 180.000 10.0 3 +8V6 sp2_sp3_1 "C3'" "C2'" "C7'" H17 150.000 20.0 6 +8V6 sp2_sp2_3 "C7'" "C2'" "C3'" "C4'" 180.000 5.0 1 +8V6 sp2_sp3_2 "C2'" "C3'" "C4'" "O4'" 120.000 20.0 6 +8V6 sp3_sp3_2 "C3'" "C4'" "O4'" CA1 180.000 10.0 3 +8V6 sp3_sp3_3 CA2 CA1 "O4'" "C4'" 180.000 10.0 3 +8V6 sp2_sp2_4 C1 C2 C3 C4 180.000 5.0 2 +8V6 const_0 CA3 CA4 CA5 CA6 180.000 0.0 1 +8V6 const_1 CA3 CA4 CA9 CA8 180.000 0.0 1 +8V6 const_2 CA4 CA5 CA6 CA7 0.000 0.0 1 +8V6 const_3 CA5 CA6 CA7 CA0 180.000 0.0 1 +8V6 sp2_sp3_3 CA6 CA7 CA0 H26 150.000 20.0 6 +8V6 const_4 CA0 CA7 CA8 CA9 180.000 0.0 1 +8V6 const_5 CA7 CA8 CA9 CA4 0.000 0.0 1 +8V6 sp2_sp2_5 C6 C3 C4 C5 0.000 5.0 2 +8V6 sp2_sp3_4 C4 C3 C6 H4 0.000 20.0 6 +8V6 sp2_sp2_6 C3 C4 C5 "C1'" 180.000 5.0 2 +8V6 sp2_sp3_5 C4 C5 "C1'" O1 -120.000 20.0 6 +8V6 sp3_sp3_4 C5 "C1'" O1 H16 -60.000 10.0 3 +8V6 sp2_sp3_6 "C7'" "C2'" "C1'" O1 -60.000 20.0 6 +8V6 sp3_sp3_5 O1 "C1'" "C6'" "C8'" -60.000 10.0 3 +8V6 sp3_sp3_6 "C8'" "C6'" "C9'" H8 -60.000 10.0 3 +8V6 sp3_sp3_7 "C4'" "C5'" "C6'" "C8'" 180.000 10.0 3 +8V6 sp3_sp3_8 "C9'" "C6'" "C8'" H13 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -304,72 +372,93 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8V6 chir_1 "C1'" O1 "C2'" "C6'" positive -8V6 chir_2 "C6'" "C1'" "C5'" "C8'" both -8V6 chir_3 "C4'" "O4'" "C3'" "C5'" positive +8V6 chir_1 "C1'" O1 "C2'" "C6'" positive +8V6 chir_2 "C4'" "O4'" "C3'" "C5'" positive +8V6 chir_3 "C6'" "C1'" "C5'" "C8'" both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8V6 plan-1 CA0 0.020 -8V6 plan-1 CA3 0.020 -8V6 plan-1 CA4 0.020 -8V6 plan-1 CA5 0.020 -8V6 plan-1 CA6 0.020 -8V6 plan-1 CA7 0.020 -8V6 plan-1 CA8 0.020 -8V6 plan-1 CA9 0.020 -8V6 plan-1 H24 0.020 -8V6 plan-1 H25 0.020 -8V6 plan-1 H29 0.020 -8V6 plan-1 H30 0.020 -8V6 plan-2 C1 0.020 -8V6 plan-2 C2 0.020 -8V6 plan-2 O11 0.020 -8V6 plan-2 O12 0.020 -8V6 plan-3 C1 0.020 -8V6 plan-3 C2 0.020 -8V6 plan-3 C3 0.020 -8V6 plan-3 H1 0.020 -8V6 plan-4 C2 0.020 -8V6 plan-4 C3 0.020 -8V6 plan-4 C4 0.020 -8V6 plan-4 C6 0.020 -8V6 plan-5 C3 0.020 -8V6 plan-5 C4 0.020 -8V6 plan-5 C5 0.020 -8V6 plan-5 H2 0.020 -8V6 plan-6 "C1'" 0.020 -8V6 plan-6 C4 0.020 -8V6 plan-6 C5 0.020 -8V6 plan-6 H3 0.020 -8V6 plan-7 "C1'" 0.020 -8V6 plan-7 "C2'" 0.020 -8V6 plan-7 "C3'" 0.020 -8V6 plan-7 "C7'" 0.020 -8V6 plan-8 "C2'" 0.020 -8V6 plan-8 "C3'" 0.020 -8V6 plan-8 "C4'" 0.020 -8V6 plan-8 H20 0.020 +8V6 plan-1 CA0 0.020 +8V6 plan-1 CA3 0.020 +8V6 plan-1 CA4 0.020 +8V6 plan-1 CA5 0.020 +8V6 plan-1 CA6 0.020 +8V6 plan-1 CA7 0.020 +8V6 plan-1 CA8 0.020 +8V6 plan-1 CA9 0.020 +8V6 plan-1 H24 0.020 +8V6 plan-1 H25 0.020 +8V6 plan-1 H29 0.020 +8V6 plan-1 H30 0.020 +8V6 plan-2 C1 0.020 +8V6 plan-2 C2 0.020 +8V6 plan-2 O11 0.020 +8V6 plan-2 O12 0.020 +8V6 plan-3 C1 0.020 +8V6 plan-3 C2 0.020 +8V6 plan-3 C3 0.020 +8V6 plan-3 H1 0.020 +8V6 plan-4 C2 0.020 +8V6 plan-4 C3 0.020 +8V6 plan-4 C4 0.020 +8V6 plan-4 C6 0.020 +8V6 plan-5 C3 0.020 +8V6 plan-5 C4 0.020 +8V6 plan-5 C5 0.020 +8V6 plan-5 H2 0.020 +8V6 plan-6 "C1'" 0.020 +8V6 plan-6 C4 0.020 +8V6 plan-6 C5 0.020 +8V6 plan-6 H3 0.020 +8V6 plan-7 "C1'" 0.020 +8V6 plan-7 "C2'" 0.020 +8V6 plan-7 "C3'" 0.020 +8V6 plan-7 "C7'" 0.020 +8V6 plan-8 "C2'" 0.020 +8V6 plan-8 "C3'" 0.020 +8V6 plan-8 "C4'" 0.020 +8V6 plan-8 H20 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8V6 ring-1 C1' NO +8V6 ring-1 C6' NO +8V6 ring-1 C5' NO +8V6 ring-1 C2' NO +8V6 ring-1 C3' NO +8V6 ring-1 C4' NO +8V6 ring-2 CA4 YES +8V6 ring-2 CA5 YES +8V6 ring-2 CA6 YES +8V6 ring-2 CA7 YES +8V6 ring-2 CA8 YES +8V6 ring-2 CA9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8V6 InChI InChI 1.03 InChI=1S/C25H30O4/c1-18-8-10-21(11-9-18)7-6-14-29-22-16-20(3)25(28,24(4,5)17-22)13-12-19(2)15-23(26)27/h8-13,15-16,22,28H,14,17H2,1-5H3,(H,26,27)/b13-12+,19-15-/t22-,25-/m1/s1 -8V6 InChIKey InChI 1.03 WPPIXXDTHHCJMC-CRNWAGJPSA-N -8V6 SMILES_CANONICAL CACTVS 3.385 Cc1ccc(cc1)C#CCO[C@H]2CC(C)(C)[C@@](O)(\C=C\C(C)=C/C(O)=O)C(=C2)C -8V6 SMILES CACTVS 3.385 Cc1ccc(cc1)C#CCO[CH]2CC(C)(C)[C](O)(C=CC(C)=CC(O)=O)C(=C2)C -8V6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1ccc(cc1)C#CCO[C@H]2CC([C@](C(=C2)C)(/C=C/C(=C\C(=O)O)/C)O)(C)C -8V6 SMILES "OpenEye OEToolkits" 2.0.6 Cc1ccc(cc1)C#CCOC2CC(C(C(=C2)C)(C=CC(=CC(=O)O)C)O)(C)C +8V6 InChI InChI 1.03 "InChI=1S/C25H30O4/c1-18-8-10-21(11-9-18)7-6-14-29-22-16-20(3)25(28,24(4,5)17-22)13-12-19(2)15-23(26)27/h8-13,15-16,22,28H,14,17H2,1-5H3,(H,26,27)/b13-12+,19-15-/t22-,25-/m1/s1" +8V6 InChIKey InChI 1.03 WPPIXXDTHHCJMC-CRNWAGJPSA-N +8V6 SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1)C#CCO[C@H]2CC(C)(C)[C@@](O)(\C=C\C(C)=C/C(O)=O)C(=C2)C" +8V6 SMILES CACTVS 3.385 "Cc1ccc(cc1)C#CCO[CH]2CC(C)(C)[C](O)(C=CC(C)=CC(O)=O)C(=C2)C" +8V6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)C#CCO[C@H]2CC([C@](C(=C2)C)(/C=C/C(=C\C(=O)O)/C)O)(C)C" +8V6 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)C#CCOC2CC(C(C(=C2)C)(C=CC(=CC(=O)O)C)O)(C)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8V6 acedrg 243 "dictionary generator" -8V6 acedrg_database 11 "data source" -8V6 rdkit 2017.03.2 "Chemoinformatics tool" -8V6 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8V6 acedrg 326 "dictionary generator" +8V6 acedrg_database 12 "data source" +8V6 rdkit 2023.03.3 "Chemoinformatics tool" +8V6 servalcat 0.4.120 'optimization tool' diff --git a/8/8VL.cif b/8/8VL.cif index d20fffccd..72158e565 100644 --- a/8/8VL.cif +++ b/8/8VL.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,131 +7,188 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8VL 8VL "4-[2-[[(2R)-2-(4-bromanylnaphthalen-1-yl)propanoyl]amino]-4-cyano-phenyl]butanoic acid" NON-POLYMER 50 30 . -# +8VL 8VL "4-[2-[[(2R)-2-(4-bromanylnaphthalen-1-yl)propanoyl]amino]-4-cyano-phenyl]butanoic acid" NON-POLYMER 50 30 . + data_comp_8VL -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8VL C10 C CR16 0 -46.454 -41.677 1.932 -8VL C15 C CR16 0 -47.222 -44.301 2.443 -8VL C17 C CH2 0 -45.350 -45.258 1.066 -8VL C20 C C 0 -43.534 -45.878 -1.631 -8VL C24 C CH3 0 -41.050 -41.258 0.475 -8VL C26 C CR16 0 -41.227 -43.152 -2.646 -8VL C28 C CR16 0 -41.048 -43.182 -5.046 -8VL C02 C CR6 0 -43.221 -40.294 -4.044 -8VL C03 C CR16 0 -43.714 -39.720 -2.920 -8VL C04 C CR16 0 -43.405 -40.255 -1.658 -8VL C05 C CR6 0 -42.609 -41.373 -1.508 -8VL C06 C CH1 0 -42.308 -41.906 -0.103 -8VL C07 C C 0 -43.479 -41.775 0.878 -8VL C09 C CR6 0 -45.721 -42.738 1.389 -8VL C11 C CR6 0 -47.563 -41.942 2.734 -8VL C12 C CSP 0 -48.309 -40.846 3.296 -8VL C14 C CR16 0 -47.947 -43.252 2.989 -8VL C16 C CR6 0 -46.101 -44.074 1.636 -8VL C18 C CH2 0 -45.743 -45.614 -0.364 -8VL C19 C CH2 0 -44.758 -46.555 -1.040 -8VL C25 C CR66 0 -42.067 -41.999 -2.689 -8VL C27 C CR16 0 -40.738 -43.722 -3.786 -8VL C29 C CR16 0 -41.845 -42.081 -5.147 -8VL C30 C CR66 0 -42.380 -41.452 -3.991 -8VL N08 N NH1 0 -44.591 -42.472 0.566 -8VL N13 N NSP 0 -48.852 -39.930 3.729 -8VL O21 O OC -1 -42.451 -45.981 -1.022 -8VL O22 O O 0 -43.667 -45.248 -2.700 -8VL O23 O O 0 -43.406 -41.072 1.888 -8VL BR1 BR BR 0 -43.697 -39.491 -5.706 -8VL H1 H H 0 -46.190 -40.795 1.759 -8VL H2 H H 0 -47.487 -45.188 2.620 -8VL H3 H H 0 -45.511 -46.040 1.637 -8VL H4 H H 0 -44.389 -45.068 1.090 -8VL H5 H H 0 -40.304 -41.405 -0.132 -8VL H6 H H 0 -40.846 -41.655 1.340 -8VL H7 H H 0 -41.195 -40.302 0.583 -8VL H8 H H 0 -41.000 -43.536 -1.821 -8VL H9 H H 0 -40.703 -43.585 -5.826 -8VL H10 H H 0 -44.270 -38.952 -2.985 -8VL H11 H H 0 -43.754 -39.842 -0.887 -8VL H12 H H 0 -42.129 -42.865 -0.184 -8VL H13 H H 0 -48.696 -43.432 3.530 -8VL H14 H H 0 -45.810 -44.786 -0.891 -8VL H15 H H 0 -46.632 -46.036 -0.353 -8VL H16 H H 0 -44.458 -47.221 -0.385 -8VL H17 H H 0 -45.223 -47.036 -1.758 -8VL H18 H H 0 -40.185 -44.485 -3.728 -8VL H19 H H 0 -42.040 -41.736 -5.998 -8VL H20 H H 0 -44.646 -42.810 -0.238 +8VL C10 C1 C CR16 0 2.483 2.239 -1.521 +8VL C15 C2 C CR16 0 3.532 2.271 1.033 +8VL C17 C3 C CH2 0 1.985 0.531 1.906 +8VL C20 C4 C C 0 1.835 -2.765 1.312 +8VL C24 C5 C CH3 0 -1.065 -1.155 -3.311 +8VL C26 C6 C CR16 0 -1.957 -1.233 0.989 +8VL C28 C7 C CR16 0 -3.592 -1.133 2.743 +8VL C02 C8 C CR6 0 -4.980 0.564 -0.279 +8VL C03 C9 C CR16 0 -4.624 0.865 -1.547 +8VL C04 C10 C CR16 0 -3.383 0.490 -2.032 +8VL C05 C11 C CR6 0 -2.470 -0.201 -1.270 +8VL C06 C12 C CH1 0 -1.115 -0.571 -1.891 +8VL C07 C13 C C 0 -0.158 0.623 -1.768 +8VL C09 C14 C CR6 0 1.963 1.362 -0.567 +8VL C11 C15 C CR6 0 3.540 3.081 -1.208 +8VL C12 C16 C CSP 0 4.081 3.947 -2.226 +8VL C14 C17 C CR16 0 4.064 3.104 0.071 +8VL C16 C18 C CR6 0 2.479 1.391 0.755 +8VL C18 C19 C CH2 0 2.890 -0.644 2.330 +8VL C19 C20 C CH2 0 2.990 -1.776 1.312 +8VL C25 C21 C CR66 0 -2.818 -0.530 0.095 +8VL C27 C22 C CR16 0 -2.336 -1.520 2.267 +8VL C29 C23 C CR16 0 -4.454 -0.465 1.937 +8VL C30 C24 C CR66 0 -4.108 -0.139 0.602 +8VL N08 N1 N NH1 0 0.861 0.504 -0.885 +8VL N13 N2 N NSP 0 4.510 4.633 -3.033 +8VL O21 O1 O OC -1 1.627 -3.450 2.338 +8VL O22 O2 O O 0 1.148 -2.865 0.273 +8VL O23 O3 O O 0 -0.364 1.654 -2.407 +8VL BR1 BR1 BR BR 0 -6.713 1.139 0.272 +8VL H1 H1 H H 0 2.147 2.219 -2.397 +8VL H2 H2 H H 0 3.893 2.286 1.905 +8VL H3 H3 H H 0 1.856 1.108 2.686 +8VL H4 H4 H H 0 1.097 0.181 1.695 +8VL H5 H5 H H 0 -0.169 -1.482 -3.495 +8VL H6 H6 H H 0 -1.295 -0.466 -3.957 +8VL H7 H7 H H 0 -1.698 -1.889 -3.382 +8VL H8 H8 H H 0 -1.107 -1.506 0.707 +8VL H9 H9 H H 0 -3.841 -1.338 3.630 +8VL H10 H10 H H 0 -5.228 1.337 -2.108 +8VL H11 H11 H H 0 -3.158 0.713 -2.919 +8VL H12 H12 H H 0 -0.747 -1.323 -1.379 +8VL H13 H13 H H 0 4.776 3.683 0.288 +8VL H14 H14 H H 0 3.789 -0.299 2.510 +8VL H15 H15 H H 0 2.546 -1.007 3.173 +8VL H16 H16 H H 0 3.072 -1.400 0.408 +8VL H17 H17 H H 0 3.815 -2.279 1.480 +8VL H18 H18 H H 0 -1.744 -1.986 2.836 +8VL H19 H19 H H 0 -5.294 -0.211 2.277 +8VL H20 H20 H H 0 0.932 -0.271 -0.483 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8VL C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +8VL C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|N<3>} +8VL C17 C(C[6a]C[6a]2)(CCHH)(H)2 +8VL C20 C(CCHH)(O)2 +8VL C24 C(CC[6a]CH)(H)3 +8VL C26 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +8VL C28 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +8VL C02 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(Br){2|H<1>,3|C<3>} +8VL C03 C[6a](C[6a]C[6a,6a]Br)(C[6a]C[6a]H)(H){1|C<4>,2|C<3>} +8VL C04 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(H){1|Br<1>,2|C<3>} +8VL C05 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCCH){2|H<1>,3|C<3>} +8VL C06 C(C[6a]C[6a,6a]C[6a])(CH3)(CNO)(H) +8VL C07 C(CC[6a]CH)(NC[6a]H)(O) +8VL C09 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCH){1|C<2>,1|C<3>,1|H<1>} +8VL C11 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|H<1>,1|N<3>} +8VL C12 C(C[6a]C[6a]2)(N) +8VL C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +8VL C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|H<1>} +8VL C18 C(CC[6a]HH)(CCHH)(H)2 +8VL C19 C(CCHH)(COO)(H)2 +8VL C25 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){1|Br<1>,2|C<3>,3|H<1>} +8VL C27 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +8VL C29 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|Br<1>,1|H<1>,3|C<3>} +8VL C30 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]Br)(C[6a]C[6a]H){1|C<4>,2|C<3>,3|H<1>} +8VL N08 N(C[6a]C[6a]2)(CCO)(H) +8VL N13 N(CC[6a]) +8VL O21 O(CCO) +8VL O22 O(CCO) +8VL O23 O(CCN) +8VL BR1 Br(C[6a]C[6a,6a]C[6a]) +8VL H1 H(C[6a]C[6a]2) +8VL H2 H(C[6a]C[6a]2) +8VL H3 H(CC[6a]CH) +8VL H4 H(CC[6a]CH) +8VL H5 H(CCHH) +8VL H6 H(CCHH) +8VL H7 H(CCHH) +8VL H8 H(C[6a]C[6a,6a]C[6a]) +8VL H9 H(C[6a]C[6a]2) +8VL H10 H(C[6a]C[6a]2) +8VL H11 H(C[6a]C[6a]2) +8VL H12 H(CC[6a]CC) +8VL H13 H(C[6a]C[6a]2) +8VL H14 H(CCCH) +8VL H15 H(CCCH) +8VL H16 H(CCCH) +8VL H17 H(CCCH) +8VL H18 H(C[6a]C[6a]2) +8VL H19 H(C[6a]C[6a,6a]C[6a]) +8VL H20 H(NC[6a]C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8VL C02 BR1 SINGLE n 1.905 0.0125 1.905 0.0125 -8VL C28 C29 DOUBLE y 1.359 0.0150 1.359 0.0150 -8VL C28 C27 SINGLE y 1.402 0.0131 1.402 0.0131 -8VL C29 C30 SINGLE y 1.416 0.0100 1.416 0.0100 -8VL C26 C27 DOUBLE y 1.363 0.0100 1.363 0.0100 -8VL C02 C30 SINGLE y 1.427 0.0100 1.427 0.0100 -8VL C25 C30 DOUBLE y 1.428 0.0137 1.428 0.0137 -8VL C02 C03 DOUBLE y 1.355 0.0100 1.355 0.0100 -8VL C26 C25 SINGLE y 1.419 0.0100 1.419 0.0100 -8VL C05 C25 SINGLE y 1.428 0.0100 1.428 0.0100 -8VL C03 C04 SINGLE y 1.401 0.0173 1.401 0.0173 -8VL C20 O22 DOUBLE n 1.247 0.0187 1.247 0.0187 -8VL C04 C05 DOUBLE y 1.371 0.0109 1.371 0.0109 -8VL C05 C06 SINGLE n 1.523 0.0100 1.523 0.0100 -8VL C20 C19 SINGLE n 1.519 0.0109 1.519 0.0109 -8VL C20 O21 SINGLE n 1.247 0.0187 1.247 0.0187 -8VL C18 C19 SINGLE n 1.520 0.0144 1.520 0.0144 -8VL C24 C06 SINGLE n 1.526 0.0113 1.526 0.0113 -8VL C06 C07 SINGLE n 1.526 0.0100 1.526 0.0100 -8VL C17 C18 SINGLE n 1.524 0.0200 1.524 0.0200 -8VL C07 N08 SINGLE n 1.345 0.0100 1.345 0.0100 -8VL C09 N08 SINGLE n 1.419 0.0123 1.419 0.0123 -8VL C07 O23 DOUBLE n 1.231 0.0100 1.231 0.0100 -8VL C10 C09 DOUBLE y 1.394 0.0130 1.394 0.0130 -8VL C09 C16 SINGLE y 1.395 0.0151 1.395 0.0151 -8VL C17 C16 SINGLE n 1.512 0.0101 1.512 0.0101 -8VL C10 C11 SINGLE y 1.392 0.0100 1.392 0.0100 -8VL C15 C16 DOUBLE y 1.394 0.0100 1.394 0.0100 -8VL C11 C12 SINGLE n 1.440 0.0100 1.440 0.0100 -8VL C11 C14 DOUBLE y 1.387 0.0100 1.387 0.0100 -8VL C15 C14 SINGLE y 1.383 0.0100 1.383 0.0100 -8VL C12 N13 TRIPLE n 1.149 0.0200 1.149 0.0200 -8VL C10 H1 SINGLE n 1.082 0.0130 0.937 0.0126 -8VL C15 H2 SINGLE n 1.082 0.0130 0.943 0.0173 -8VL C17 H3 SINGLE n 1.089 0.0100 0.981 0.0150 -8VL C17 H4 SINGLE n 1.089 0.0100 0.981 0.0150 -8VL C24 H5 SINGLE n 1.089 0.0100 0.973 0.0160 -8VL C24 H6 SINGLE n 1.089 0.0100 0.973 0.0160 -8VL C24 H7 SINGLE n 1.089 0.0100 0.973 0.0160 -8VL C26 H8 SINGLE n 1.082 0.0130 0.943 0.0180 -8VL C28 H9 SINGLE n 1.082 0.0130 0.944 0.0184 -8VL C03 H10 SINGLE n 1.082 0.0130 0.950 0.0100 -8VL C04 H11 SINGLE n 1.082 0.0130 0.944 0.0200 -8VL C06 H12 SINGLE n 1.089 0.0100 0.987 0.0200 -8VL C14 H13 SINGLE n 1.082 0.0130 0.941 0.0168 -8VL C18 H14 SINGLE n 1.089 0.0100 0.984 0.0164 -8VL C18 H15 SINGLE n 1.089 0.0100 0.984 0.0164 -8VL C19 H16 SINGLE n 1.089 0.0100 0.981 0.0185 -8VL C19 H17 SINGLE n 1.089 0.0100 0.981 0.0185 -8VL C27 H18 SINGLE n 1.082 0.0130 0.944 0.0184 -8VL C29 H19 SINGLE n 1.082 0.0130 0.939 0.0105 -8VL N08 H20 SINGLE n 1.016 0.0100 0.874 0.0200 +8VL C02 BR1 SINGLE n 1.906 0.0126 1.906 0.0126 +8VL C28 C29 DOUBLE y 1.359 0.0136 1.359 0.0136 +8VL C28 C27 SINGLE y 1.402 0.0144 1.402 0.0144 +8VL C29 C30 SINGLE y 1.416 0.0100 1.416 0.0100 +8VL C26 C27 DOUBLE y 1.364 0.0106 1.364 0.0106 +8VL C02 C30 SINGLE y 1.425 0.0100 1.425 0.0100 +8VL C25 C30 DOUBLE y 1.436 0.0100 1.436 0.0100 +8VL C02 C03 DOUBLE y 1.355 0.0100 1.355 0.0100 +8VL C26 C25 SINGLE y 1.419 0.0100 1.419 0.0100 +8VL C05 C25 SINGLE y 1.432 0.0100 1.432 0.0100 +8VL C03 C04 SINGLE y 1.387 0.0128 1.387 0.0128 +8VL C20 O22 DOUBLE n 1.249 0.0161 1.249 0.0161 +8VL C04 C05 DOUBLE y 1.369 0.0100 1.369 0.0100 +8VL C05 C06 SINGLE n 1.523 0.0100 1.523 0.0100 +8VL C20 C19 SINGLE n 1.518 0.0135 1.518 0.0135 +8VL C20 O21 SINGLE n 1.249 0.0161 1.249 0.0161 +8VL C18 C19 SINGLE n 1.522 0.0100 1.522 0.0100 +8VL C24 C06 SINGLE n 1.525 0.0140 1.525 0.0140 +8VL C06 C07 SINGLE n 1.526 0.0100 1.526 0.0100 +8VL C17 C18 SINGLE n 1.521 0.0200 1.521 0.0200 +8VL C07 N08 SINGLE n 1.343 0.0100 1.343 0.0100 +8VL C09 N08 SINGLE n 1.421 0.0100 1.421 0.0100 +8VL C07 O23 DOUBLE n 1.228 0.0100 1.228 0.0100 +8VL C10 C09 DOUBLE y 1.390 0.0108 1.390 0.0108 +8VL C09 C16 SINGLE y 1.405 0.0108 1.405 0.0108 +8VL C17 C16 SINGLE n 1.511 0.0100 1.511 0.0100 +8VL C10 C11 SINGLE y 1.390 0.0100 1.390 0.0100 +8VL C15 C16 DOUBLE y 1.395 0.0106 1.395 0.0106 +8VL C11 C12 SINGLE n 1.441 0.0100 1.441 0.0100 +8VL C11 C14 DOUBLE y 1.389 0.0109 1.389 0.0109 +8VL C15 C14 SINGLE y 1.382 0.0101 1.382 0.0101 +8VL C12 N13 TRIPLE n 1.143 0.0104 1.143 0.0104 +8VL C10 H1 SINGLE n 1.085 0.0150 0.939 0.0132 +8VL C15 H2 SINGLE n 1.085 0.0150 0.944 0.0143 +8VL C17 H3 SINGLE n 1.092 0.0100 0.979 0.0139 +8VL C17 H4 SINGLE n 1.092 0.0100 0.979 0.0139 +8VL C24 H5 SINGLE n 1.092 0.0100 0.972 0.0164 +8VL C24 H6 SINGLE n 1.092 0.0100 0.972 0.0164 +8VL C24 H7 SINGLE n 1.092 0.0100 0.972 0.0164 +8VL C26 H8 SINGLE n 1.085 0.0150 0.943 0.0168 +8VL C28 H9 SINGLE n 1.085 0.0150 0.944 0.0200 +8VL C03 H10 SINGLE n 1.085 0.0150 0.950 0.0100 +8VL C04 H11 SINGLE n 1.085 0.0150 0.942 0.0100 +8VL C06 H12 SINGLE n 1.092 0.0100 0.991 0.0200 +8VL C14 H13 SINGLE n 1.085 0.0150 0.943 0.0163 +8VL C18 H14 SINGLE n 1.092 0.0100 0.980 0.0174 +8VL C18 H15 SINGLE n 1.092 0.0100 0.980 0.0174 +8VL C19 H16 SINGLE n 1.092 0.0100 0.981 0.0172 +8VL C19 H17 SINGLE n 1.092 0.0100 0.981 0.0172 +8VL C27 H18 SINGLE n 1.085 0.0150 0.944 0.0200 +8VL C29 H19 SINGLE n 1.085 0.0150 0.942 0.0100 +8VL N08 H20 SINGLE n 1.013 0.0120 0.879 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -140,94 +196,95 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8VL C09 C10 C11 119.981 1.50 -8VL C09 C10 H1 119.514 1.50 -8VL C11 C10 H1 120.505 1.50 -8VL C16 C15 C14 120.892 1.50 -8VL C16 C15 H2 119.352 1.50 -8VL C14 C15 H2 119.756 1.50 -8VL C18 C17 C16 114.212 1.60 -8VL C18 C17 H3 108.665 1.50 -8VL C18 C17 H4 108.665 1.50 -8VL C16 C17 H3 108.763 1.50 -8VL C16 C17 H4 108.763 1.50 -8VL H3 C17 H4 107.745 1.50 -8VL O22 C20 C19 118.214 1.64 -8VL O22 C20 O21 123.571 1.50 -8VL C19 C20 O21 118.214 1.64 -8VL C06 C24 H5 109.459 1.84 -8VL C06 C24 H6 109.459 1.84 -8VL C06 C24 H7 109.459 1.84 -8VL H5 C24 H6 109.411 1.50 -8VL H5 C24 H7 109.411 1.50 -8VL H6 C24 H7 109.411 1.50 -8VL C27 C26 C25 120.982 1.50 -8VL C27 C26 H8 119.624 1.50 -8VL C25 C26 H8 119.388 1.50 -8VL C29 C28 C27 120.130 1.50 -8VL C29 C28 H9 119.963 1.50 -8VL C27 C28 H9 119.907 1.50 -8VL BR1 C02 C30 120.039 1.50 -8VL BR1 C02 C03 117.881 2.03 -8VL C30 C02 C03 122.079 1.50 -8VL C02 C03 C04 120.136 1.50 -8VL C02 C03 H10 119.998 1.50 -8VL C04 C03 H10 119.866 1.50 -8VL C03 C04 C05 121.394 1.50 -8VL C03 C04 H11 120.028 1.50 -8VL C05 C04 H11 118.578 1.50 -8VL C25 C05 C04 119.114 1.50 -8VL C25 C05 C06 120.209 1.50 -8VL C04 C05 C06 120.677 1.57 -8VL C05 C06 C24 112.825 1.76 -8VL C05 C06 C07 110.090 3.00 -8VL C05 C06 H12 107.562 1.50 -8VL C24 C06 C07 110.162 1.50 -8VL C24 C06 H12 108.168 1.50 -8VL C07 C06 H12 108.400 1.50 -8VL C06 C07 N08 116.073 1.50 -8VL C06 C07 O23 121.640 1.50 -8VL N08 C07 O23 122.287 1.50 -8VL N08 C09 C10 120.501 3.00 -8VL N08 C09 C16 118.880 1.50 -8VL C10 C09 C16 120.618 1.78 -8VL C10 C11 C12 119.239 1.50 -8VL C10 C11 C14 120.822 1.50 -8VL C12 C11 C14 119.939 1.50 -8VL C11 C12 N13 177.968 1.50 -8VL C11 C14 C15 119.718 1.50 -8VL C11 C14 H13 120.404 1.50 -8VL C15 C14 H13 119.878 1.50 -8VL C09 C16 C17 122.180 2.37 -8VL C09 C16 C15 117.968 1.50 -8VL C17 C16 C15 119.852 1.50 -8VL C19 C18 C17 112.984 1.80 -8VL C19 C18 H14 108.915 1.50 -8VL C19 C18 H15 108.915 1.50 -8VL C17 C18 H14 108.763 1.50 -8VL C17 C18 H15 108.763 1.50 -8VL H14 C18 H15 107.749 1.50 -8VL C20 C19 C18 114.629 2.24 -8VL C20 C19 H16 108.404 1.50 -8VL C20 C19 H17 108.404 1.50 -8VL C18 C19 H16 108.844 1.50 -8VL C18 C19 H17 108.844 1.50 -8VL H16 C19 H17 107.521 1.50 -8VL C30 C25 C26 118.991 1.50 -8VL C30 C25 C05 119.546 1.50 -8VL C26 C25 C05 121.463 1.50 -8VL C28 C27 C26 120.130 1.50 -8VL C28 C27 H18 119.907 1.50 -8VL C26 C27 H18 119.963 1.50 -8VL C28 C29 C30 120.781 1.50 -8VL C28 C29 H19 119.671 1.50 -8VL C30 C29 H19 119.549 1.50 -8VL C29 C30 C02 123.277 1.50 -8VL C29 C30 C25 118.991 1.50 -8VL C02 C30 C25 117.732 1.50 -8VL C07 N08 C09 126.523 2.46 -8VL C07 N08 H20 117.594 1.50 -8VL C09 N08 H20 115.883 2.41 +8VL C09 C10 C11 119.889 1.50 +8VL C09 C10 H1 119.503 1.50 +8VL C11 C10 H1 120.608 1.50 +8VL C16 C15 C14 120.919 1.50 +8VL C16 C15 H2 119.344 1.50 +8VL C14 C15 H2 119.737 1.50 +8VL C18 C17 C16 114.030 2.37 +8VL C18 C17 H3 108.648 1.50 +8VL C18 C17 H4 108.648 1.50 +8VL C16 C17 H3 108.778 1.50 +8VL C16 C17 H4 108.778 1.50 +8VL H3 C17 H4 107.667 2.49 +8VL O22 C20 C19 118.251 3.00 +8VL O22 C20 O21 123.498 1.82 +8VL C19 C20 O21 118.251 3.00 +8VL C06 C24 H5 109.484 3.00 +8VL C06 C24 H6 109.484 3.00 +8VL C06 C24 H7 109.484 3.00 +8VL H5 C24 H6 109.394 1.50 +8VL H5 C24 H7 109.394 1.50 +8VL H6 C24 H7 109.394 1.50 +8VL C27 C26 C25 120.977 1.50 +8VL C27 C26 H8 119.634 1.50 +8VL C25 C26 H8 119.386 1.50 +8VL C29 C28 C27 120.129 1.50 +8VL C29 C28 H9 119.951 1.50 +8VL C27 C28 H9 119.920 1.50 +8VL BR1 C02 C30 120.406 1.50 +8VL BR1 C02 C03 117.558 3.00 +8VL C30 C02 C03 122.036 1.50 +8VL C02 C03 C04 120.150 1.50 +8VL C02 C03 H10 119.941 1.50 +8VL C04 C03 H10 119.909 1.50 +8VL C03 C04 C05 121.374 1.50 +8VL C03 C04 H11 119.753 1.50 +8VL C05 C04 H11 118.873 1.50 +8VL C25 C05 C04 119.167 1.50 +8VL C25 C05 C06 120.374 1.50 +8VL C04 C05 C06 120.459 2.56 +8VL C05 C06 C24 112.748 3.00 +8VL C05 C06 C07 110.502 3.00 +8VL C05 C06 H12 107.006 1.50 +8VL C24 C06 C07 110.313 1.50 +8VL C24 C06 H12 108.115 3.00 +8VL C07 C06 H12 108.245 1.50 +8VL C06 C07 N08 115.639 1.50 +8VL C06 C07 O23 121.714 1.50 +8VL N08 C07 O23 122.647 1.50 +8VL N08 C09 C10 121.516 1.50 +8VL N08 C09 C16 117.970 2.47 +8VL C10 C09 C16 120.514 2.96 +8VL C10 C11 C12 119.184 1.50 +8VL C10 C11 C14 120.942 1.50 +8VL C12 C11 C14 119.874 1.50 +8VL C11 C12 N13 180.000 3.00 +8VL C11 C14 C15 119.714 1.50 +8VL C11 C14 H13 120.382 1.50 +8VL C15 C14 H13 119.905 1.50 +8VL C09 C16 C17 122.121 3.00 +8VL C09 C16 C15 118.022 1.96 +8VL C17 C16 C15 119.857 1.50 +8VL C19 C18 C17 112.490 1.50 +8VL C19 C18 H14 109.046 1.50 +8VL C19 C18 H15 109.046 1.50 +8VL C17 C18 H14 108.746 2.13 +8VL C17 C18 H15 108.746 2.13 +8VL H14 C18 H15 107.589 2.31 +8VL C20 C19 C18 114.708 3.00 +8VL C20 C19 H16 108.472 1.50 +8VL C20 C19 H17 108.472 1.50 +8VL C18 C19 H16 109.448 1.50 +8VL C18 C19 H17 109.448 1.50 +8VL H16 C19 H17 107.541 1.92 +8VL C30 C25 C26 118.983 1.50 +8VL C30 C25 C05 119.710 1.50 +8VL C26 C25 C05 121.307 1.71 +8VL C28 C27 C26 120.129 1.50 +8VL C28 C27 H18 119.920 1.50 +8VL C26 C27 H18 119.951 1.50 +8VL C28 C29 C30 120.801 1.50 +8VL C28 C29 H19 119.679 1.50 +8VL C30 C29 H19 119.520 1.50 +8VL C29 C30 C02 123.454 3.00 +8VL C29 C30 C25 118.983 1.50 +8VL C02 C30 C25 117.563 1.94 +8VL C07 N08 C09 126.725 3.00 +8VL C07 N08 H20 117.092 1.68 +8VL C09 N08 H20 116.184 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -238,33 +295,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8VL const_23 N08 C09 C10 C11 180.000 10.0 2 -8VL const_66 C09 C10 C11 C12 180.000 10.0 2 -8VL sp2_sp3_1 C25 C05 C06 C24 150.000 10.0 6 -8VL const_11 C06 C05 C25 C30 180.000 10.0 2 -8VL sp2_sp3_14 N08 C07 C06 C24 120.000 10.0 6 -8VL sp2_sp2_1 C06 C07 N08 C09 180.000 5.0 2 -8VL const_28 N08 C09 C16 C17 0.000 10.0 2 -8VL sp2_sp2_5 C10 C09 N08 C07 180.000 5.0 2 -8VL other_tor_1 N13 C12 C11 C10 90.000 10.0 1 -8VL const_39 C12 C11 C14 C15 180.000 10.0 2 -8VL sp3_sp3_1 C17 C18 C19 C20 180.000 10.0 3 -8VL const_33 C11 C14 C15 C16 0.000 10.0 2 -8VL const_30 C14 C15 C16 C17 180.000 10.0 2 -8VL const_sp2_sp2_5 C26 C25 C30 C29 0.000 5.0 2 -8VL const_54 C28 C29 C30 C02 180.000 10.0 2 -8VL sp2_sp3_20 C09 C16 C17 C18 -90.000 10.0 6 -8VL sp3_sp3_19 C16 C17 C18 C19 180.000 10.0 3 -8VL sp2_sp3_8 O22 C20 C19 C18 120.000 10.0 6 -8VL sp3_sp3_13 C07 C06 C24 H5 60.000 10.0 3 -8VL const_61 C30 C25 C26 C27 0.000 10.0 2 -8VL const_41 C25 C26 C27 C28 0.000 10.0 2 -8VL const_45 C26 C27 C28 C29 0.000 10.0 2 -8VL const_49 C27 C28 C29 C30 0.000 10.0 2 -8VL const_sp2_sp2_4 BR1 C02 C30 C29 0.000 5.0 2 -8VL const_59 BR1 C02 C03 C04 180.000 10.0 2 -8VL const_17 C02 C03 C04 C05 0.000 10.0 2 -8VL const_14 C03 C04 C05 C06 180.000 10.0 2 +8VL const_0 N08 C09 C10 C11 180.000 0.0 1 +8VL const_1 C09 C10 C11 C12 180.000 0.0 1 +8VL sp2_sp3_1 C25 C05 C06 C24 150.000 20.0 6 +8VL const_2 C06 C05 C25 C30 180.000 0.0 1 +8VL sp2_sp3_2 N08 C07 C06 C24 120.000 20.0 6 +8VL sp2_sp2_1 C06 C07 N08 C09 180.000 5.0 2 +8VL const_3 N08 C09 C16 C17 0.000 0.0 1 +8VL sp2_sp2_2 C10 C09 N08 C07 180.000 5.0 2 +8VL const_4 C12 C11 C14 C15 180.000 0.0 1 +8VL sp3_sp3_1 C17 C18 C19 C20 180.000 10.0 3 +8VL const_5 C11 C14 C15 C16 0.000 0.0 1 +8VL const_6 C14 C15 C16 C17 180.000 0.0 1 +8VL const_7 C26 C25 C30 C29 0.000 0.0 1 +8VL const_8 C28 C29 C30 C02 180.000 0.0 1 +8VL sp2_sp3_3 C09 C16 C17 C18 -90.000 20.0 6 +8VL sp3_sp3_2 C16 C17 C18 C19 180.000 10.0 3 +8VL sp2_sp3_4 O22 C20 C19 C18 120.000 20.0 6 +8VL sp3_sp3_3 C07 C06 C24 H5 60.000 10.0 3 +8VL const_9 C30 C25 C26 C27 0.000 0.0 1 +8VL const_10 C25 C26 C27 C28 0.000 0.0 1 +8VL const_11 C26 C27 C28 C29 0.000 0.0 1 +8VL const_12 C27 C28 C29 C30 0.000 0.0 1 +8VL const_13 BR1 C02 C30 C29 0.000 0.0 1 +8VL const_14 BR1 C02 C03 C04 180.000 0.0 1 +8VL const_15 C02 C03 C04 C05 0.000 0.0 1 +8VL const_16 C03 C04 C05 C06 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -273,72 +330,105 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8VL chir_1 C06 C07 C05 C24 negative +8VL chir_1 C06 C07 C05 C24 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8VL plan-1 BR1 0.020 -8VL plan-1 C02 0.020 -8VL plan-1 C03 0.020 -8VL plan-1 C04 0.020 -8VL plan-1 C05 0.020 -8VL plan-1 C06 0.020 -8VL plan-1 C25 0.020 -8VL plan-1 C26 0.020 -8VL plan-1 C27 0.020 -8VL plan-1 C28 0.020 -8VL plan-1 C29 0.020 -8VL plan-1 C30 0.020 -8VL plan-1 H10 0.020 -8VL plan-1 H11 0.020 -8VL plan-1 H18 0.020 -8VL plan-1 H19 0.020 -8VL plan-1 H8 0.020 -8VL plan-1 H9 0.020 -8VL plan-2 C09 0.020 -8VL plan-2 C10 0.020 -8VL plan-2 C11 0.020 -8VL plan-2 C12 0.020 -8VL plan-2 C14 0.020 -8VL plan-2 C15 0.020 -8VL plan-2 C16 0.020 -8VL plan-2 C17 0.020 -8VL plan-2 H1 0.020 -8VL plan-2 H13 0.020 -8VL plan-2 H2 0.020 -8VL plan-2 N08 0.020 -8VL plan-3 C19 0.020 -8VL plan-3 C20 0.020 -8VL plan-3 O21 0.020 -8VL plan-3 O22 0.020 -8VL plan-4 C06 0.020 -8VL plan-4 C07 0.020 -8VL plan-4 N08 0.020 -8VL plan-4 O23 0.020 -8VL plan-5 C07 0.020 -8VL plan-5 C09 0.020 -8VL plan-5 H20 0.020 -8VL plan-5 N08 0.020 +8VL plan-1 C09 0.020 +8VL plan-1 C10 0.020 +8VL plan-1 C11 0.020 +8VL plan-1 C12 0.020 +8VL plan-1 C14 0.020 +8VL plan-1 C15 0.020 +8VL plan-1 C16 0.020 +8VL plan-1 C17 0.020 +8VL plan-1 H1 0.020 +8VL plan-1 H13 0.020 +8VL plan-1 H2 0.020 +8VL plan-1 N08 0.020 +8VL plan-2 BR1 0.020 +8VL plan-2 C02 0.020 +8VL plan-2 C03 0.020 +8VL plan-2 C04 0.020 +8VL plan-2 C05 0.020 +8VL plan-2 C06 0.020 +8VL plan-2 C25 0.020 +8VL plan-2 C26 0.020 +8VL plan-2 C29 0.020 +8VL plan-2 C30 0.020 +8VL plan-2 H10 0.020 +8VL plan-2 H11 0.020 +8VL plan-3 C02 0.020 +8VL plan-3 C05 0.020 +8VL plan-3 C25 0.020 +8VL plan-3 C26 0.020 +8VL plan-3 C27 0.020 +8VL plan-3 C28 0.020 +8VL plan-3 C29 0.020 +8VL plan-3 C30 0.020 +8VL plan-3 H18 0.020 +8VL plan-3 H19 0.020 +8VL plan-3 H8 0.020 +8VL plan-3 H9 0.020 +8VL plan-4 C19 0.020 +8VL plan-4 C20 0.020 +8VL plan-4 O21 0.020 +8VL plan-4 O22 0.020 +8VL plan-5 C06 0.020 +8VL plan-5 C07 0.020 +8VL plan-5 N08 0.020 +8VL plan-5 O23 0.020 +8VL plan-6 C07 0.020 +8VL plan-6 C09 0.020 +8VL plan-6 H20 0.020 +8VL plan-6 N08 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8VL ring-1 C10 YES +8VL ring-1 C15 YES +8VL ring-1 C09 YES +8VL ring-1 C11 YES +8VL ring-1 C14 YES +8VL ring-1 C16 YES +8VL ring-2 C02 YES +8VL ring-2 C03 YES +8VL ring-2 C04 YES +8VL ring-2 C05 YES +8VL ring-2 C25 YES +8VL ring-2 C30 YES +8VL ring-3 C26 YES +8VL ring-3 C28 YES +8VL ring-3 C25 YES +8VL ring-3 C27 YES +8VL ring-3 C29 YES +8VL ring-3 C30 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8VL InChI InChI 1.03 InChI=1S/C24H21BrN2O3/c1-15(18-11-12-21(25)20-7-3-2-6-19(18)20)24(30)27-22-13-16(14-26)9-10-17(22)5-4-8-23(28)29/h2-3,6-7,9-13,15H,4-5,8H2,1H3,(H,27,30)(H,28,29)/t15-/m1/s1 -8VL InChIKey InChI 1.03 MCJIJRUBPRBSIT-OAHLLOKOSA-N -8VL SMILES_CANONICAL CACTVS 3.385 C[C@@H](C(=O)Nc1cc(ccc1CCCC(O)=O)C#N)c2ccc(Br)c3ccccc23 -8VL SMILES CACTVS 3.385 C[CH](C(=O)Nc1cc(ccc1CCCC(O)=O)C#N)c2ccc(Br)c3ccccc23 -8VL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C[C@H](c1ccc(c2c1cccc2)Br)C(=O)Nc3cc(ccc3CCCC(=O)O)C#N -8VL SMILES "OpenEye OEToolkits" 2.0.6 CC(c1ccc(c2c1cccc2)Br)C(=O)Nc3cc(ccc3CCCC(=O)O)C#N +8VL InChI InChI 1.03 "InChI=1S/C24H21BrN2O3/c1-15(18-11-12-21(25)20-7-3-2-6-19(18)20)24(30)27-22-13-16(14-26)9-10-17(22)5-4-8-23(28)29/h2-3,6-7,9-13,15H,4-5,8H2,1H3,(H,27,30)(H,28,29)/t15-/m1/s1" +8VL InChIKey InChI 1.03 MCJIJRUBPRBSIT-OAHLLOKOSA-N +8VL SMILES_CANONICAL CACTVS 3.385 "C[C@@H](C(=O)Nc1cc(ccc1CCCC(O)=O)C#N)c2ccc(Br)c3ccccc23" +8VL SMILES CACTVS 3.385 "C[CH](C(=O)Nc1cc(ccc1CCCC(O)=O)C#N)c2ccc(Br)c3ccccc23" +8VL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](c1ccc(c2c1cccc2)Br)C(=O)Nc3cc(ccc3CCCC(=O)O)C#N" +8VL SMILES "OpenEye OEToolkits" 2.0.6 "CC(c1ccc(c2c1cccc2)Br)C(=O)Nc3cc(ccc3CCCC(=O)O)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8VL acedrg 243 "dictionary generator" -8VL acedrg_database 11 "data source" -8VL rdkit 2017.03.2 "Chemoinformatics tool" -8VL refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8VL acedrg 326 "dictionary generator" +8VL acedrg_database 12 "data source" +8VL rdkit 2023.03.3 "Chemoinformatics tool" +8VL servalcat 0.4.120 'optimization tool' diff --git a/8/8WC.cif b/8/8WC.cif index c62e84375..4dbfa7c2f 100644 --- a/8/8WC.cif +++ b/8/8WC.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,140 +7,201 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8WC 8WC 4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)pyridin-3-yl]benzenecarbonitrile NON-POLYMER 54 29 . -# +8WC 8WC "4-[2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)pyridin-3-yl]benzenecarbonitrile" NON-POLYMER 54 29 . + data_comp_8WC -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8WC C4 C CR16 0 7.019 -51.125 -39.795 -8WC C5 C CR16 0 6.482 -51.441 -38.557 -8WC C6 C CR6 0 7.213 -51.231 -37.389 -8WC N1 N NT1 0 0.203 -53.401 -31.960 -8WC C7 C CR6 0 6.648 -51.565 -36.051 -8WC C8 C CR6 0 6.304 -52.876 -35.627 -8WC N2 N NRD6 0 6.478 -50.489 -35.193 -8WC C9 C CR6 0 6.456 -54.078 -36.494 -8WC C10 C CR16 0 5.343 -54.831 -36.871 -8WC C11 C CR16 0 5.470 -55.953 -37.673 -8WC C12 C CR6 0 6.726 -56.349 -38.114 -8WC C13 C CSP 0 6.865 -57.515 -38.948 -8WC C14 C CR16 0 7.849 -55.616 -37.748 -8WC C15 C CR16 0 7.710 -54.498 -36.943 -8WC N N NSP 0 6.956 -58.423 -39.647 -8WC C C CH3 0 8.867 -50.243 -41.264 -8WC O O O2 0 5.130 -51.939 -32.215 -8WC C1 C CR6 0 8.291 -50.586 -39.913 -8WC C16 C CR16 0 5.785 -53.038 -34.334 -8WC C17 C CR6 0 5.619 -51.945 -33.500 -8WC C18 C CH2 0 4.450 -53.081 -31.671 -8WC C19 C CH1 0 3.075 -53.214 -32.293 -8WC C2 C CR16 0 9.016 -50.373 -38.749 -8WC C20 C CH2 0 2.376 -54.488 -31.811 -8WC C21 C CH2 0 0.976 -54.593 -32.332 -8WC C22 C CH2 0 0.797 -52.176 -32.510 -8WC C23 C CH2 0 2.194 -51.996 -31.999 -8WC C24 C CR16 0 5.980 -50.685 -33.966 -8WC C3 C CR16 0 8.491 -50.687 -37.506 -8WC H1 H H 0 6.509 -51.278 -40.574 -8WC H2 H H 0 5.616 -51.808 -38.507 -8WC H3 H H 0 -0.620 -53.486 -32.288 -8WC H5 H H 0 4.481 -54.568 -36.574 -8WC H6 H H 0 4.704 -56.443 -37.916 -8WC H7 H H 0 8.704 -55.877 -38.041 -8WC H8 H H 0 8.481 -54.001 -36.700 -8WC H9 H H 0 9.656 -49.688 -41.153 -8WC H10 H H 0 8.206 -49.761 -41.787 -8WC H11 H H 0 9.112 -51.059 -41.730 -8WC H12 H H 0 5.545 -53.907 -34.040 -8WC H13 H H 0 4.361 -52.971 -30.705 -8WC H14 H H 0 4.972 -53.891 -31.830 -8WC H15 H H 0 3.173 -53.284 -33.273 -8WC H16 H H 0 9.884 -50.007 -38.806 -8WC H17 H H 0 2.351 -54.497 -30.841 -8WC H18 H H 0 2.879 -55.264 -32.102 -8WC H19 H H 0 0.546 -55.382 -31.963 -8WC H20 H H 0 0.990 -54.676 -33.299 -8WC H21 H H 0 0.253 -51.414 -32.254 -8WC H22 H H 0 0.806 -52.233 -33.480 -8WC H23 H H 0 2.579 -51.208 -32.413 -8WC H24 H H 0 2.161 -51.843 -31.042 -8WC H25 H H 0 5.872 -49.934 -33.399 -8WC H26 H H 0 9.005 -50.532 -36.732 +8WC C4 C1 C CR16 0 7.325 -51.174 -39.825 +8WC C5 C2 C CR16 0 6.792 -51.569 -38.613 +8WC C6 C3 C CR6 0 7.344 -51.141 -37.407 +8WC N1 N1 N N31 0 0.121 -53.494 -31.765 +8WC C7 C4 C CR6 0 6.821 -51.543 -36.067 +8WC C8 C5 C CR6 0 6.261 -52.814 -35.768 +8WC N2 N2 N N20 0 6.624 -50.501 -35.197 +8WC C9 C6 C CR6 0 6.421 -54.076 -36.560 +8WC C10 C7 C CR16 0 5.337 -54.929 -36.792 +8WC C11 C8 C CR16 0 5.467 -56.084 -37.537 +8WC C12 C9 C CR6 0 6.689 -56.400 -38.110 +8WC C13 C10 C CSP 0 6.830 -57.599 -38.895 +8WC C14 C11 C CR16 0 7.774 -55.558 -37.925 +8WC C15 C12 C CR16 0 7.630 -54.405 -37.178 +8WC N N3 N NSP 0 6.942 -58.551 -39.517 +8WC C C13 C CH3 0 9.024 -49.941 -41.222 +8WC O O1 O O 0 5.119 -51.975 -32.313 +8WC C1 C14 C CR6 0 8.441 -50.361 -39.891 +8WC C16 C15 C CR16 0 5.778 -53.002 -34.463 +8WC C17 C16 C CR6 0 5.663 -51.934 -33.577 +8WC C18 C17 C CH2 0 4.453 -53.054 -31.632 +8WC C19 C18 C CH1 0 3.023 -53.171 -32.139 +8WC C2 C19 C CR16 0 9.007 -49.951 -38.697 +8WC C20 C20 C CH2 0 2.382 -54.523 -31.784 +8WC C21 C21 C CH2 0 0.932 -54.627 -32.255 +8WC C22 C22 C CH2 0 0.677 -52.169 -32.108 +8WC C23 C23 C CH2 0 2.124 -52.029 -31.636 +8WC C24 C24 C CR16 0 6.094 -50.689 -33.989 +8WC C3 C25 C CR16 0 8.479 -50.337 -37.478 +8WC H1 H1 H H 0 6.921 -51.468 -40.626 +8WC H2 H2 H H 0 6.027 -52.113 -38.604 +8WC H3 H3 H H 0 0.018 -53.558 -30.880 +8WC H5 H5 H H 0 4.497 -54.729 -36.401 +8WC H6 H6 H H 0 4.723 -56.651 -37.658 +8WC H7 H7 H H 0 8.610 -55.765 -38.310 +8WC H8 H8 H H 0 8.381 -53.842 -37.050 +8WC H9 H9 H H 0 9.454 -49.074 -41.134 +8WC H10 H10 H H 0 8.316 -49.880 -41.887 +8WC H11 H11 H H 0 9.679 -50.598 -41.511 +8WC H12 H12 H H 0 5.483 -53.863 -34.201 +8WC H13 H13 H H 0 4.462 -52.894 -30.659 +8WC H14 H14 H H 0 4.943 -53.897 -31.784 +8WC H15 H15 H H 0 3.059 -53.109 -33.133 +8WC H16 H16 H H 0 9.770 -49.396 -38.717 +8WC H17 H17 H H 0 2.410 -54.655 -30.811 +8WC H18 H18 H H 0 2.901 -55.247 -32.198 +8WC H19 H19 H H 0 0.541 -55.464 -31.924 +8WC H20 H20 H H 0 0.904 -54.646 -33.237 +8WC H21 H21 H H 0 0.632 -52.039 -33.081 +8WC H22 H22 H H 0 0.128 -51.474 -31.683 +8WC H23 H23 H H 0 2.479 -51.171 -31.957 +8WC H24 H24 H H 0 2.137 -52.009 -30.654 +8WC H25 H25 H H 0 6.017 -49.953 -33.401 +8WC H26 H26 H H 0 8.886 -50.038 -36.687 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8WC C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +8WC C5 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +8WC C6 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>} +8WC N1 N[6](C[6]C[6]HH)2(H){1|C<4>,4|H<1>} +8WC C7 C[6a](C[6a]C[6a]2)2(N[6a]C[6a]){4|H<1>,5|C<3>} +8WC C8 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]2)(C[6a]C[6a]H){1|O<2>,2|H<1>,5|C<3>} +8WC N2 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|O<2>,4|C<3>} +8WC C9 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|N<2>,3|C<3>,3|H<1>} +8WC C10 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +8WC C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +8WC C12 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +8WC C13 C(C[6a]C[6a]2)(N) +8WC C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +8WC C15 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +8WC N N(CC[6a]) +8WC C C(C[6a]C[6a]2)(H)3 +8WC O O(C[6a]C[6a]2)(CC[6]HH) +8WC C1 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,2|H<1>} +8WC C16 C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,3|C<3>} +8WC C17 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(OC){2|C<3>} +8WC C18 C(C[6]C[6]2H)(OC[6a])(H)2 +8WC C19 C[6](C[6]C[6]HH)2(CHHO)(H){1|N<3>,4|H<1>} +8WC C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +8WC C20 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<4>,3|H<1>} +8WC C21 C[6](C[6]C[6]HH)(N[6]C[6]H)(H)2{2|C<4>,3|H<1>} +8WC C22 C[6](C[6]C[6]HH)(N[6]C[6]H)(H)2{2|C<4>,3|H<1>} +8WC C23 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<4>,3|H<1>} +8WC C24 C[6a](C[6a]C[6a]O)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +8WC C3 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +8WC H1 H(C[6a]C[6a]2) +8WC H2 H(C[6a]C[6a]2) +8WC H3 H(N[6]C[6]2) +8WC H5 H(C[6a]C[6a]2) +8WC H6 H(C[6a]C[6a]2) +8WC H7 H(C[6a]C[6a]2) +8WC H8 H(C[6a]C[6a]2) +8WC H9 H(CC[6a]HH) +8WC H10 H(CC[6a]HH) +8WC H11 H(CC[6a]HH) +8WC H12 H(C[6a]C[6a]2) +8WC H13 H(CC[6]HO) +8WC H14 H(CC[6]HO) +8WC H15 H(C[6]C[6]2C) +8WC H16 H(C[6a]C[6a]2) +8WC H17 H(C[6]C[6]2H) +8WC H18 H(C[6]C[6]2H) +8WC H19 H(C[6]C[6]N[6]H) +8WC H20 H(C[6]C[6]N[6]H) +8WC H21 H(C[6]C[6]N[6]H) +8WC H22 H(C[6]C[6]N[6]H) +8WC H23 H(C[6]C[6]2H) +8WC H24 H(C[6]C[6]2H) +8WC H25 H(C[6a]C[6a]N[6a]) +8WC H26 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8WC C C1 SINGLE n 1.507 0.0176 1.507 0.0176 -8WC C4 C1 DOUBLE y 1.383 0.0109 1.383 0.0109 -8WC C1 C2 SINGLE y 1.383 0.0109 1.383 0.0109 -8WC C4 C5 SINGLE y 1.382 0.0100 1.382 0.0100 -8WC C13 N TRIPLE n 1.149 0.0200 1.149 0.0200 -8WC C12 C13 SINGLE n 1.441 0.0112 1.441 0.0112 -8WC C2 C3 DOUBLE y 1.382 0.0100 1.382 0.0100 -8WC C5 C6 DOUBLE y 1.391 0.0100 1.391 0.0100 -8WC C12 C14 DOUBLE y 1.386 0.0109 1.386 0.0109 -8WC C11 C12 SINGLE y 1.386 0.0109 1.386 0.0109 -8WC C14 C15 SINGLE y 1.381 0.0100 1.381 0.0100 -8WC C10 C11 DOUBLE y 1.381 0.0100 1.381 0.0100 -8WC C6 C3 SINGLE y 1.391 0.0100 1.391 0.0100 -8WC C6 C7 SINGLE n 1.488 0.0100 1.488 0.0100 -8WC C9 C15 DOUBLE y 1.392 0.0100 1.392 0.0100 -8WC C9 C10 SINGLE y 1.392 0.0100 1.392 0.0100 -8WC C8 C9 SINGLE n 1.488 0.0100 1.488 0.0100 -8WC C7 C8 SINGLE y 1.415 0.0100 1.415 0.0100 -8WC C7 N2 DOUBLE y 1.373 0.0200 1.373 0.0200 -8WC C8 C16 DOUBLE y 1.396 0.0144 1.396 0.0144 -8WC N2 C24 SINGLE y 1.334 0.0100 1.334 0.0100 -8WC C16 C17 SINGLE y 1.378 0.0100 1.378 0.0100 -8WC C17 C24 DOUBLE y 1.382 0.0157 1.382 0.0157 -8WC O C17 SINGLE n 1.368 0.0100 1.368 0.0100 -8WC O C18 SINGLE n 1.431 0.0100 1.431 0.0100 -8WC C18 C19 SINGLE n 1.512 0.0100 1.512 0.0100 -8WC C19 C23 SINGLE n 1.529 0.0100 1.529 0.0100 -8WC C19 C20 SINGLE n 1.529 0.0100 1.529 0.0100 -8WC C20 C21 SINGLE n 1.493 0.0174 1.493 0.0174 -8WC N1 C21 SINGLE n 1.467 0.0100 1.467 0.0100 -8WC C22 C23 SINGLE n 1.493 0.0174 1.493 0.0174 -8WC N1 C22 SINGLE n 1.467 0.0100 1.467 0.0100 -8WC C4 H1 SINGLE n 1.082 0.0130 0.943 0.0173 -8WC C5 H2 SINGLE n 1.082 0.0130 0.942 0.0141 -8WC N1 H3 SINGLE n 1.036 0.0160 0.890 0.0200 -8WC C10 H5 SINGLE n 1.082 0.0130 0.949 0.0126 -8WC C11 H6 SINGLE n 1.082 0.0130 0.941 0.0168 -8WC C14 H7 SINGLE n 1.082 0.0130 0.941 0.0168 -8WC C15 H8 SINGLE n 1.082 0.0130 0.949 0.0126 -8WC C H9 SINGLE n 1.089 0.0100 0.971 0.0135 -8WC C H10 SINGLE n 1.089 0.0100 0.971 0.0135 -8WC C H11 SINGLE n 1.089 0.0100 0.971 0.0135 -8WC C16 H12 SINGLE n 1.082 0.0130 0.948 0.0100 -8WC C18 H13 SINGLE n 1.089 0.0100 0.977 0.0100 -8WC C18 H14 SINGLE n 1.089 0.0100 0.977 0.0100 -8WC C19 H15 SINGLE n 1.089 0.0100 0.988 0.0108 -8WC C2 H16 SINGLE n 1.082 0.0130 0.943 0.0173 -8WC C20 H17 SINGLE n 1.089 0.0100 0.970 0.0100 -8WC C20 H18 SINGLE n 1.089 0.0100 0.970 0.0100 -8WC C21 H19 SINGLE n 1.089 0.0100 0.971 0.0100 -8WC C21 H20 SINGLE n 1.089 0.0100 0.971 0.0100 -8WC C22 H21 SINGLE n 1.089 0.0100 0.971 0.0100 -8WC C22 H22 SINGLE n 1.089 0.0100 0.971 0.0100 -8WC C23 H23 SINGLE n 1.089 0.0100 0.970 0.0100 -8WC C23 H24 SINGLE n 1.089 0.0100 0.970 0.0100 -8WC C24 H25 SINGLE n 1.082 0.0130 0.947 0.0102 -8WC C3 H26 SINGLE n 1.082 0.0130 0.942 0.0141 +8WC C C1 SINGLE n 1.505 0.0200 1.505 0.0200 +8WC C4 C1 DOUBLE y 1.383 0.0132 1.383 0.0132 +8WC C1 C2 SINGLE y 1.383 0.0132 1.383 0.0132 +8WC C4 C5 SINGLE y 1.383 0.0100 1.383 0.0100 +8WC C13 N TRIPLE n 1.143 0.0104 1.143 0.0104 +8WC C12 C13 SINGLE n 1.440 0.0107 1.440 0.0107 +8WC C2 C3 DOUBLE y 1.383 0.0100 1.383 0.0100 +8WC C5 C6 DOUBLE y 1.390 0.0100 1.390 0.0100 +8WC C12 C14 DOUBLE y 1.388 0.0115 1.388 0.0115 +8WC C11 C12 SINGLE y 1.388 0.0115 1.388 0.0115 +8WC C14 C15 SINGLE y 1.381 0.0100 1.381 0.0100 +8WC C10 C11 DOUBLE y 1.381 0.0100 1.381 0.0100 +8WC C6 C3 SINGLE y 1.390 0.0100 1.390 0.0100 +8WC C6 C7 SINGLE n 1.485 0.0100 1.485 0.0100 +8WC C9 C15 DOUBLE y 1.393 0.0106 1.393 0.0106 +8WC C9 C10 SINGLE y 1.393 0.0106 1.393 0.0106 +8WC C8 C9 SINGLE n 1.488 0.0100 1.488 0.0100 +8WC C7 C8 SINGLE y 1.410 0.0100 1.410 0.0100 +8WC C7 N2 DOUBLE y 1.362 0.0200 1.362 0.0200 +8WC C8 C16 DOUBLE y 1.397 0.0122 1.397 0.0122 +8WC N2 C24 SINGLE y 1.334 0.0100 1.334 0.0100 +8WC C16 C17 SINGLE y 1.389 0.0107 1.389 0.0107 +8WC C17 C24 DOUBLE y 1.387 0.0147 1.387 0.0147 +8WC O C17 SINGLE n 1.369 0.0103 1.369 0.0103 +8WC O C18 SINGLE n 1.433 0.0100 1.433 0.0100 +8WC C18 C19 SINGLE n 1.512 0.0100 1.512 0.0100 +8WC C19 C23 SINGLE n 1.529 0.0100 1.529 0.0100 +8WC C19 C20 SINGLE n 1.529 0.0100 1.529 0.0100 +8WC C20 C21 SINGLE n 1.509 0.0173 1.509 0.0173 +8WC N1 C21 SINGLE n 1.468 0.0100 1.468 0.0100 +8WC C22 C23 SINGLE n 1.509 0.0173 1.509 0.0173 +8WC N1 C22 SINGLE n 1.468 0.0100 1.468 0.0100 +8WC C4 H1 SINGLE n 1.085 0.0150 0.944 0.0143 +8WC C5 H2 SINGLE n 1.085 0.0150 0.939 0.0149 +8WC N1 H3 SINGLE n 1.018 0.0520 0.884 0.0200 +8WC C10 H5 SINGLE n 1.085 0.0150 0.948 0.0146 +8WC C11 H6 SINGLE n 1.085 0.0150 0.943 0.0163 +8WC C14 H7 SINGLE n 1.085 0.0150 0.943 0.0163 +8WC C15 H8 SINGLE n 1.085 0.0150 0.948 0.0146 +8WC C H9 SINGLE n 1.092 0.0100 0.972 0.0144 +8WC C H10 SINGLE n 1.092 0.0100 0.972 0.0144 +8WC C H11 SINGLE n 1.092 0.0100 0.972 0.0144 +8WC C16 H12 SINGLE n 1.085 0.0150 0.948 0.0100 +8WC C18 H13 SINGLE n 1.092 0.0100 0.986 0.0128 +8WC C18 H14 SINGLE n 1.092 0.0100 0.986 0.0128 +8WC C19 H15 SINGLE n 1.092 0.0100 0.996 0.0150 +8WC C2 H16 SINGLE n 1.085 0.0150 0.944 0.0143 +8WC C20 H17 SINGLE n 1.092 0.0100 0.982 0.0100 +8WC C20 H18 SINGLE n 1.092 0.0100 0.982 0.0100 +8WC C21 H19 SINGLE n 1.092 0.0100 0.982 0.0100 +8WC C21 H20 SINGLE n 1.092 0.0100 0.982 0.0100 +8WC C22 H21 SINGLE n 1.092 0.0100 0.982 0.0100 +8WC C22 H22 SINGLE n 1.092 0.0100 0.982 0.0100 +8WC C23 H23 SINGLE n 1.092 0.0100 0.982 0.0100 +8WC C23 H24 SINGLE n 1.092 0.0100 0.982 0.0100 +8WC C24 H25 SINGLE n 1.085 0.0150 0.945 0.0100 +8WC C3 H26 SINGLE n 1.085 0.0150 0.939 0.0149 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -149,105 +209,106 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8WC C1 C4 C5 121.235 1.50 -8WC C1 C4 H1 119.294 1.50 -8WC C5 C4 H1 119.471 1.50 -8WC C4 C5 C6 120.789 1.50 -8WC C4 C5 H2 119.530 1.50 -8WC C6 C5 H2 119.681 1.50 -8WC C5 C6 C3 118.185 1.50 -8WC C5 C6 C7 120.908 1.50 -8WC C3 C6 C7 120.908 1.50 -8WC C21 N1 C22 111.207 1.50 -8WC C21 N1 H3 108.409 1.90 -8WC C22 N1 H3 108.409 1.90 -8WC C6 C7 C8 123.372 1.50 -8WC C6 C7 N2 115.976 1.50 -8WC C8 C7 N2 120.653 2.14 -8WC C9 C8 C7 121.885 1.50 -8WC C9 C8 C16 119.573 1.53 -8WC C7 C8 C16 118.542 1.79 -8WC C7 N2 C24 118.986 1.58 -8WC C15 C9 C10 117.764 1.50 -8WC C15 C9 C8 121.118 1.50 -8WC C10 C9 C8 121.118 1.50 -8WC C11 C10 C9 121.265 1.50 -8WC C11 C10 H5 119.360 1.50 -8WC C9 C10 H5 119.375 1.50 -8WC C12 C11 C10 119.849 1.50 -8WC C12 C11 H6 120.380 1.50 -8WC C10 C11 H6 119.770 1.50 -8WC C13 C12 C14 119.997 1.50 -8WC C13 C12 C11 119.997 1.50 -8WC C14 C12 C11 120.007 1.50 -8WC N C13 C12 177.968 1.50 -8WC C12 C14 C15 119.849 1.50 -8WC C12 C14 H7 120.380 1.50 -8WC C15 C14 H7 119.770 1.50 -8WC C14 C15 C9 121.265 1.50 -8WC C14 C15 H8 119.360 1.50 -8WC C9 C15 H8 119.375 1.50 -8WC C1 C H9 109.567 1.50 -8WC C1 C H10 109.567 1.50 -8WC C1 C H11 109.567 1.50 -8WC H9 C H10 109.348 1.50 -8WC H9 C H11 109.348 1.50 -8WC H10 C H11 109.348 1.50 -8WC C17 O C18 117.195 1.50 -8WC C C1 C4 121.116 1.50 -8WC C C1 C2 121.116 1.50 -8WC C4 C1 C2 117.768 1.50 -8WC C8 C16 C17 120.299 1.50 -8WC C8 C16 H12 119.616 1.50 -8WC C17 C16 H12 120.084 1.50 -8WC C16 C17 C24 119.621 1.50 -8WC C16 C17 O 120.935 3.00 -8WC C24 C17 O 119.444 3.00 -8WC O C18 C19 108.764 1.50 -8WC O C18 H13 109.881 1.50 -8WC O C18 H14 109.881 1.50 -8WC C19 C18 H13 110.169 1.50 -8WC C19 C18 H14 110.169 1.50 -8WC H13 C18 H14 108.321 1.50 -8WC C18 C19 C23 111.331 1.62 -8WC C18 C19 C20 111.331 1.62 -8WC C18 C19 H15 108.148 1.50 -8WC C23 C19 C20 109.460 1.50 -8WC C23 C19 H15 107.583 1.50 -8WC C20 C19 H15 107.583 1.50 -8WC C1 C2 C3 121.235 1.50 -8WC C1 C2 H16 119.294 1.50 -8WC C3 C2 H16 119.471 1.50 -8WC C19 C20 C21 112.062 1.50 -8WC C19 C20 H17 109.627 1.50 -8WC C19 C20 H18 109.627 1.50 -8WC C21 C20 H17 108.959 1.50 -8WC C21 C20 H18 108.959 1.50 -8WC H17 C20 H18 107.890 1.50 -8WC C20 C21 N1 110.029 1.50 -8WC C20 C21 H19 109.651 1.50 -8WC C20 C21 H20 109.651 1.50 -8WC N1 C21 H19 109.046 1.50 -8WC N1 C21 H20 109.046 1.50 -8WC H19 C21 H20 108.210 1.50 -8WC C23 C22 N1 110.029 1.50 -8WC C23 C22 H21 109.651 1.50 -8WC C23 C22 H22 109.651 1.50 -8WC N1 C22 H21 109.046 1.50 -8WC N1 C22 H22 109.046 1.50 -8WC H21 C22 H22 108.210 1.50 -8WC C19 C23 C22 112.062 1.50 -8WC C19 C23 H23 109.627 1.50 -8WC C19 C23 H24 109.627 1.50 -8WC C22 C23 H23 108.959 1.50 -8WC C22 C23 H24 108.959 1.50 -8WC H23 C23 H24 107.890 1.50 -8WC N2 C24 C17 121.899 1.50 -8WC N2 C24 H25 118.699 1.50 -8WC C17 C24 H25 119.401 1.50 -8WC C2 C3 C6 120.789 1.50 -8WC C2 C3 H26 119.530 1.50 -8WC C6 C3 H26 119.681 1.50 +8WC C1 C4 C5 121.253 1.50 +8WC C1 C4 H1 119.283 1.50 +8WC C5 C4 H1 119.465 1.50 +8WC C4 C5 C6 120.719 1.50 +8WC C4 C5 H2 119.569 1.50 +8WC C6 C5 H2 119.712 1.50 +8WC C5 C6 C3 118.204 1.50 +8WC C5 C6 C7 120.897 2.87 +8WC C3 C6 C7 120.897 2.87 +8WC C21 N1 C22 111.183 1.50 +8WC C21 N1 H3 108.616 3.00 +8WC C22 N1 H3 108.616 3.00 +8WC C6 C7 C8 121.335 1.50 +8WC C6 C7 N2 117.408 1.50 +8WC C8 C7 N2 121.257 1.50 +8WC C9 C8 C7 122.661 1.50 +8WC C9 C8 C16 119.040 3.00 +8WC C7 C8 C16 118.300 2.35 +8WC C7 N2 C24 118.876 3.00 +8WC C15 C9 C10 117.843 1.50 +8WC C15 C9 C8 121.079 1.50 +8WC C10 C9 C8 121.079 1.50 +8WC C11 C10 C9 121.252 1.50 +8WC C11 C10 H5 119.363 1.50 +8WC C9 C10 H5 119.386 1.50 +8WC C12 C11 C10 119.806 1.50 +8WC C12 C11 H6 120.370 1.50 +8WC C10 C11 H6 119.824 1.50 +8WC C13 C12 C14 119.979 1.50 +8WC C13 C12 C11 119.979 1.50 +8WC C14 C12 C11 120.042 1.50 +8WC N C13 C12 180.000 3.00 +8WC C12 C14 C15 119.806 1.50 +8WC C12 C14 H7 120.370 1.50 +8WC C15 C14 H7 119.824 1.50 +8WC C14 C15 C9 121.252 1.50 +8WC C14 C15 H8 119.363 1.50 +8WC C9 C15 H8 119.386 1.50 +8WC C1 C H9 109.565 1.50 +8WC C1 C H10 109.565 1.50 +8WC C1 C H11 109.565 1.50 +8WC H9 C H10 109.334 1.91 +8WC H9 C H11 109.334 1.91 +8WC H10 C H11 109.334 1.91 +8WC C17 O C18 117.715 3.00 +8WC C C1 C4 121.073 1.75 +8WC C C1 C2 121.073 1.75 +8WC C4 C1 C2 117.855 1.50 +8WC C8 C16 C17 120.166 1.50 +8WC C8 C16 H12 119.684 1.50 +8WC C17 C16 H12 120.150 1.50 +8WC C16 C17 C24 119.688 1.50 +8WC C16 C17 O 120.757 3.00 +8WC C24 C17 O 119.554 3.00 +8WC O C18 C19 108.912 1.50 +8WC O C18 H13 109.977 1.50 +8WC O C18 H14 109.977 1.50 +8WC C19 C18 H13 110.169 1.50 +8WC C19 C18 H14 110.169 1.50 +8WC H13 C18 H14 107.812 2.92 +8WC C18 C19 C23 111.358 2.16 +8WC C18 C19 C20 111.358 2.16 +8WC C18 C19 H15 108.148 1.50 +8WC C23 C19 C20 109.024 1.50 +8WC C23 C19 H15 108.274 1.50 +8WC C20 C19 H15 108.274 1.50 +8WC C1 C2 C3 121.253 1.50 +8WC C1 C2 H16 119.283 1.50 +8WC C3 C2 H16 119.465 1.50 +8WC C19 C20 C21 111.906 1.50 +8WC C19 C20 H17 109.374 1.50 +8WC C19 C20 H18 109.374 1.50 +8WC C21 C20 H17 109.180 1.50 +8WC C21 C20 H18 109.180 1.50 +8WC H17 C20 H18 107.941 1.50 +8WC C20 C21 N1 110.027 1.50 +8WC C20 C21 H19 109.656 1.50 +8WC C20 C21 H20 109.656 1.50 +8WC N1 C21 H19 109.208 1.50 +8WC N1 C21 H20 109.208 1.50 +8WC H19 C21 H20 108.333 1.56 +8WC C23 C22 N1 110.027 1.50 +8WC C23 C22 H21 109.656 1.50 +8WC C23 C22 H22 109.656 1.50 +8WC N1 C22 H21 109.208 1.50 +8WC N1 C22 H22 109.208 1.50 +8WC H21 C22 H22 108.333 1.56 +8WC C19 C23 C22 111.906 1.50 +8WC C19 C23 H23 109.374 1.50 +8WC C19 C23 H24 109.374 1.50 +8WC C22 C23 H23 109.180 1.50 +8WC C22 C23 H24 109.180 1.50 +8WC H23 C23 H24 107.941 1.50 +8WC N2 C24 C17 121.712 1.50 +8WC N2 C24 H25 118.989 1.50 +8WC C17 C24 H25 119.299 1.50 +8WC C2 C3 C6 120.719 1.50 +8WC C2 C3 H26 119.569 1.50 +8WC C6 C3 H26 119.712 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -258,37 +319,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8WC const_59 C1 C4 C5 C6 0.000 10.0 2 -8WC const_41 C C1 C4 C5 180.000 10.0 2 -8WC other_tor_1 N C13 C12 C14 90.000 10.0 1 -8WC const_11 C13 C12 C14 C15 180.000 10.0 2 -8WC const_sp2_sp2_5 C12 C14 C15 C9 0.000 5.0 2 -8WC sp2_sp3_1 C4 C1 C H9 150.000 10.0 6 -8WC sp2_sp2_9 C16 C17 O C18 180.000 5.0 2 -8WC sp3_sp3_43 C19 C18 O C17 180.000 10.0 3 -8WC const_45 C C1 C2 C3 180.000 10.0 2 -8WC const_30 C8 C16 C17 O 180.000 10.0 2 -8WC const_35 O C17 C24 N2 180.000 10.0 2 -8WC const_55 C4 C5 C6 C3 0.000 10.0 2 -8WC sp3_sp3_47 O C18 C19 C23 -60.000 10.0 3 -8WC sp3_sp3_19 C18 C19 C20 C21 -60.000 10.0 3 -8WC sp3_sp3_31 C18 C19 C23 C22 60.000 10.0 3 -8WC const_47 C1 C2 C3 C6 0.000 10.0 2 -8WC sp3_sp3_7 C19 C20 C21 N1 -60.000 10.0 3 -8WC sp3_sp3_34 N1 C22 C23 C19 60.000 10.0 3 -8WC const_51 C2 C3 C6 C5 0.000 10.0 2 -8WC sp2_sp2_1 C5 C6 C7 C8 180.000 5.0 2 -8WC sp3_sp3_1 C20 C21 N1 C22 60.000 10.0 3 -8WC sp3_sp3_55 C23 C22 N1 C21 180.000 10.0 3 -8WC const_24 C6 C7 C8 C9 0.000 10.0 2 -8WC const_68 C6 C7 N2 C24 180.000 10.0 2 -8WC const_26 C17 C16 C8 C9 180.000 10.0 2 -8WC sp2_sp2_5 C7 C8 C9 C15 180.000 5.0 2 -8WC const_37 C17 C24 N2 C7 0.000 10.0 2 -8WC const_sp2_sp2_1 C14 C15 C9 C10 0.000 5.0 2 -8WC const_63 C11 C10 C9 C15 0.000 10.0 2 -8WC const_17 C9 C10 C11 C12 0.000 10.0 2 -8WC const_14 C10 C11 C12 C13 180.000 10.0 2 +8WC const_0 C1 C4 C5 C6 0.000 0.0 1 +8WC const_1 C C1 C4 C5 180.000 0.0 1 +8WC const_2 C13 C12 C14 C15 180.000 0.0 1 +8WC const_3 C12 C14 C15 C9 0.000 0.0 1 +8WC sp2_sp3_1 C4 C1 C H9 150.000 20.0 6 +8WC sp2_sp2_1 C16 C17 O C18 180.000 5.0 2 +8WC sp2_sp3_2 C19 C18 O C17 180.000 20.0 3 +8WC const_4 C C1 C2 C3 180.000 0.0 1 +8WC const_5 C8 C16 C17 O 180.000 0.0 1 +8WC const_6 O C17 C24 N2 180.000 0.0 1 +8WC const_7 C4 C5 C6 C3 0.000 0.0 1 +8WC sp3_sp3_1 O C18 C19 C23 -60.000 10.0 3 +8WC sp3_sp3_2 C18 C19 C20 C21 -60.000 10.0 3 +8WC sp3_sp3_3 C18 C19 C23 C22 60.000 10.0 3 +8WC const_8 C1 C2 C3 C6 0.000 0.0 1 +8WC sp3_sp3_4 C19 C20 C21 N1 -60.000 10.0 3 +8WC sp3_sp3_5 N1 C22 C23 C19 60.000 10.0 3 +8WC const_9 C2 C3 C6 C5 0.000 0.0 1 +8WC sp2_sp2_2 C5 C6 C7 C8 180.000 5.0 2 +8WC sp3_sp3_6 C20 C21 N1 C22 60.000 10.0 3 +8WC sp3_sp3_7 C23 C22 N1 C21 180.000 10.0 3 +8WC const_10 C6 C7 C8 C9 0.000 0.0 1 +8WC const_11 C6 C7 N2 C24 180.000 0.0 1 +8WC const_12 C17 C16 C8 C9 180.000 0.0 1 +8WC sp2_sp2_3 C7 C8 C9 C15 180.000 5.0 2 +8WC const_13 C17 C24 N2 C7 0.000 0.0 1 +8WC const_14 C14 C15 C9 C10 0.000 0.0 1 +8WC const_15 C11 C10 C9 C15 0.000 0.0 1 +8WC const_16 C9 C10 C11 C12 0.000 0.0 1 +8WC const_17 C10 C11 C12 C13 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -297,66 +358,99 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8WC chir_1 C19 C18 C23 C20 both -8WC chir_2 N1 C21 C22 H3 both +8WC chir_1 C19 C18 C23 C20 both +8WC chir_2 N1 C21 C22 H3 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8WC plan-1 C 0.020 -8WC plan-1 C1 0.020 -8WC plan-1 C2 0.020 -8WC plan-1 C3 0.020 -8WC plan-1 C4 0.020 -8WC plan-1 C5 0.020 -8WC plan-1 C6 0.020 -8WC plan-1 C7 0.020 -8WC plan-1 H1 0.020 -8WC plan-1 H16 0.020 -8WC plan-1 H2 0.020 -8WC plan-1 H26 0.020 -8WC plan-2 C10 0.020 -8WC plan-2 C11 0.020 -8WC plan-2 C12 0.020 -8WC plan-2 C13 0.020 -8WC plan-2 C14 0.020 -8WC plan-2 C15 0.020 -8WC plan-2 C8 0.020 -8WC plan-2 C9 0.020 -8WC plan-2 H5 0.020 -8WC plan-2 H6 0.020 -8WC plan-2 H7 0.020 -8WC plan-2 H8 0.020 -8WC plan-3 C16 0.020 -8WC plan-3 C17 0.020 -8WC plan-3 C24 0.020 -8WC plan-3 C6 0.020 -8WC plan-3 C7 0.020 -8WC plan-3 C8 0.020 -8WC plan-3 C9 0.020 -8WC plan-3 H12 0.020 -8WC plan-3 H25 0.020 -8WC plan-3 N2 0.020 -8WC plan-3 O 0.020 +8WC plan-1 C 0.020 +8WC plan-1 C1 0.020 +8WC plan-1 C2 0.020 +8WC plan-1 C3 0.020 +8WC plan-1 C4 0.020 +8WC plan-1 C5 0.020 +8WC plan-1 C6 0.020 +8WC plan-1 C7 0.020 +8WC plan-1 H1 0.020 +8WC plan-1 H16 0.020 +8WC plan-1 H2 0.020 +8WC plan-1 H26 0.020 +8WC plan-2 C10 0.020 +8WC plan-2 C11 0.020 +8WC plan-2 C12 0.020 +8WC plan-2 C13 0.020 +8WC plan-2 C14 0.020 +8WC plan-2 C15 0.020 +8WC plan-2 C8 0.020 +8WC plan-2 C9 0.020 +8WC plan-2 H5 0.020 +8WC plan-2 H6 0.020 +8WC plan-2 H7 0.020 +8WC plan-2 H8 0.020 +8WC plan-3 C16 0.020 +8WC plan-3 C17 0.020 +8WC plan-3 C24 0.020 +8WC plan-3 C6 0.020 +8WC plan-3 C7 0.020 +8WC plan-3 C8 0.020 +8WC plan-3 C9 0.020 +8WC plan-3 H12 0.020 +8WC plan-3 H25 0.020 +8WC plan-3 N2 0.020 +8WC plan-3 O 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8WC ring-1 C4 YES +8WC ring-1 C5 YES +8WC ring-1 C6 YES +8WC ring-1 C1 YES +8WC ring-1 C2 YES +8WC ring-1 C3 YES +8WC ring-2 C9 YES +8WC ring-2 C10 YES +8WC ring-2 C11 YES +8WC ring-2 C12 YES +8WC ring-2 C14 YES +8WC ring-2 C15 YES +8WC ring-3 C7 YES +8WC ring-3 C8 YES +8WC ring-3 N2 YES +8WC ring-3 C16 YES +8WC ring-3 C17 YES +8WC ring-3 C24 YES +8WC ring-4 N1 NO +8WC ring-4 C19 NO +8WC ring-4 C20 NO +8WC ring-4 C21 NO +8WC ring-4 C22 NO +8WC ring-4 C23 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8WC InChI InChI 1.03 InChI=1S/C25H25N3O/c1-18-2-6-22(7-3-18)25-24(21-8-4-19(15-26)5-9-21)14-23(16-28-25)29-17-20-10-12-27-13-11-20/h2-9,14,16,20,27H,10-13,17H2,1H3 -8WC InChIKey InChI 1.03 JQPWKVGXPWCDEE-UHFFFAOYSA-N -8WC SMILES_CANONICAL CACTVS 3.385 Cc1ccc(cc1)c2ncc(OCC3CCNCC3)cc2c4ccc(cc4)C#N -8WC SMILES CACTVS 3.385 Cc1ccc(cc1)c2ncc(OCC3CCNCC3)cc2c4ccc(cc4)C#N -8WC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1ccc(cc1)c2c(cc(cn2)OCC3CCNCC3)c4ccc(cc4)C#N -8WC SMILES "OpenEye OEToolkits" 2.0.6 Cc1ccc(cc1)c2c(cc(cn2)OCC3CCNCC3)c4ccc(cc4)C#N +8WC InChI InChI 1.03 "InChI=1S/C25H25N3O/c1-18-2-6-22(7-3-18)25-24(21-8-4-19(15-26)5-9-21)14-23(16-28-25)29-17-20-10-12-27-13-11-20/h2-9,14,16,20,27H,10-13,17H2,1H3" +8WC InChIKey InChI 1.03 JQPWKVGXPWCDEE-UHFFFAOYSA-N +8WC SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1)c2ncc(OCC3CCNCC3)cc2c4ccc(cc4)C#N" +8WC SMILES CACTVS 3.385 "Cc1ccc(cc1)c2ncc(OCC3CCNCC3)cc2c4ccc(cc4)C#N" +8WC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)c2c(cc(cn2)OCC3CCNCC3)c4ccc(cc4)C#N" +8WC SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)c2c(cc(cn2)OCC3CCNCC3)c4ccc(cc4)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8WC acedrg 243 "dictionary generator" -8WC acedrg_database 11 "data source" -8WC rdkit 2017.03.2 "Chemoinformatics tool" -8WC refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8WC acedrg 326 "dictionary generator" +8WC acedrg_database 12 "data source" +8WC rdkit 2023.03.3 "Chemoinformatics tool" +8WC servalcat 0.4.120 'optimization tool' diff --git a/8/8Y5.cif b/8/8Y5.cif index 5fa4810ec..66beb2f78 100644 --- a/8/8Y5.cif +++ b/8/8Y5.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,150 +7,216 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8Y5 8Y5 ~{N}-[4-[2-[(3-cyanophenyl)methoxy]pyridin-3-yl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide NON-POLYMER 59 36 . -# +8Y5 8Y5 "~{N}-[4-[2-[(3-cyanophenyl)methoxy]pyridin-3-yl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide" NON-POLYMER 59 36 . + data_comp_8Y5 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8Y5 C1 C CSP 0 -25.477 12.625 -18.899 -8Y5 C2 C CR16 0 -24.402 10.957 -15.772 -8Y5 C3 C CR16 0 -28.568 6.713 -18.985 -8Y5 C7 C CR16 0 -28.527 -0.457 -13.646 -8Y5 C8 C CR16 0 -27.027 -0.403 -11.794 -8Y5 C9 C CR16 0 -27.766 -1.445 -14.251 -8Y5 C10 C CR16 0 -26.250 -1.390 -12.378 -8Y5 C11 C CR16 0 -26.732 11.440 -17.171 -8Y5 C12 C CR15 0 -28.625 4.759 -14.995 -8Y5 C13 C CR16 0 -28.693 8.081 -18.909 -8Y5 C14 C CR15 0 -26.826 6.208 -14.486 -8Y5 C15 C CR6 0 -25.515 11.900 -17.664 -8Y5 C16 C CR6 0 -28.152 6.705 -16.621 -8Y5 C19 C CR6 0 -26.796 10.735 -15.979 -8Y5 C20 C CR6 0 -26.625 -1.910 -13.610 -8Y5 C21 C CR6 0 -28.298 8.120 -16.635 -8Y5 C22 C CR5 0 -28.152 4.209 -13.814 -8Y5 C24 C CH3 0 -24.695 -1.340 -16.174 -8Y5 C27 C CH2 0 -24.270 -2.304 -15.089 -8Y5 N29 N NRD6 0 -28.566 8.776 -17.759 -8Y5 C4 C CR16 0 -24.343 11.658 -16.961 -8Y5 C5 C CR16 0 -28.296 6.021 -17.827 -8Y5 C6 C CR16 0 -25.619 10.499 -15.284 -8Y5 C17 C CR5 0 -27.864 5.944 -15.391 -8Y5 C18 C CR6 0 -28.171 0.084 -12.416 -8Y5 C23 C C 0 -28.463 2.552 -11.968 -8Y5 C25 C CH2 0 -29.014 1.154 -11.763 -8Y5 C26 C CH2 0 -28.113 10.238 -15.448 -8Y5 N28 N NSP 0 -25.494 13.206 -19.891 -8Y5 N30 N NH1 0 -28.680 3.088 -13.208 -8Y5 O31 O O 0 -27.891 3.150 -11.057 -8Y5 O32 O O 0 -26.392 -3.789 -15.405 -8Y5 O33 O O 0 -25.121 -4.005 -13.310 -8Y5 O34 O O2 0 -28.164 8.783 -15.475 -8Y5 S35 S S2 0 -26.841 5.088 -13.254 -8Y5 S36 S S3 0 -25.636 -3.169 -14.356 -8Y5 H1 H H 0 -23.615 10.789 -15.290 -8Y5 H2 H H 0 -28.666 6.261 -19.806 -8Y5 H3 H H 0 -29.302 -0.142 -14.082 -8Y5 H4 H H 0 -26.771 -0.051 -10.957 -8Y5 H5 H H 0 -28.022 -1.794 -15.085 -8Y5 H6 H H 0 -25.477 -1.704 -11.945 -8Y5 H7 H H 0 -27.525 11.607 -17.655 -8Y5 H8 H H 0 -29.354 4.424 -15.488 -8Y5 H9 H H 0 -28.879 8.561 -19.695 -8Y5 H10 H H 0 -26.196 6.908 -14.512 -8Y5 H11 H H 0 -23.910 -0.999 -16.628 -8Y5 H12 H H 0 -25.184 -0.603 -15.779 -8Y5 H13 H H 0 -25.262 -1.799 -16.812 -8Y5 H14 H H 0 -23.804 -1.814 -14.384 -8Y5 H15 H H 0 -23.656 -2.965 -15.464 -8Y5 H16 H H 0 -23.516 11.967 -17.287 -8Y5 H17 H H 0 -28.203 5.084 -17.844 -8Y5 H18 H H 0 -25.645 10.021 -14.471 -8Y5 H19 H H 0 -29.066 0.975 -10.804 -8Y5 H20 H H 0 -29.921 1.112 -12.123 -8Y5 H21 H H 0 -28.848 10.612 -15.974 -8Y5 H22 H H 0 -28.222 10.547 -14.526 -8Y5 H23 H H 0 -29.252 2.658 -13.718 +8Y5 C1 C1 C CSP 0 -25.360 12.841 -18.615 +8Y5 C2 C2 C CR16 0 -24.541 11.190 -15.402 +8Y5 C3 C3 C CR16 0 -28.706 6.763 -18.913 +8Y5 C7 C4 C CR16 0 -28.460 -0.627 -13.865 +8Y5 C8 C5 C CR16 0 -26.993 -0.586 -11.992 +8Y5 C9 C6 C CR16 0 -27.661 -1.569 -14.486 +8Y5 C10 C7 C CR16 0 -26.179 -1.527 -12.594 +8Y5 C11 C8 C CR16 0 -26.733 11.600 -17.019 +8Y5 C12 C9 C CR15 0 -28.649 4.690 -15.046 +8Y5 C13 C10 C CR16 0 -28.716 8.118 -18.877 +8Y5 C14 C11 C CR15 0 -27.352 6.411 -14.215 +8Y5 C15 C12 C CR6 0 -25.493 12.103 -17.386 +8Y5 C16 C13 C CR6 0 -28.312 6.769 -16.532 +8Y5 C19 C14 C CR6 0 -26.889 10.882 -15.841 +8Y5 C20 C15 C CR6 0 -26.519 -2.018 -13.842 +8Y5 C21 C16 C CR6 0 -28.365 8.191 -16.608 +8Y5 C22 C17 C CR5 0 -28.322 4.168 -13.806 +8Y5 C24 C18 C CH3 0 -24.389 -1.301 -16.299 +8Y5 C27 C19 C CH2 0 -24.060 -2.303 -15.218 +8Y5 N29 N1 N N20 0 -28.550 8.830 -17.750 +8Y5 C4 C20 C CR16 0 -24.390 11.900 -16.576 +8Y5 C5 C21 C CR16 0 -28.529 6.082 -17.734 +8Y5 C6 C22 C CR16 0 -25.779 10.688 -15.038 +8Y5 C17 C23 C CR5 0 -28.139 6.003 -15.270 +8Y5 C18 C24 C CR6 0 -28.144 -0.120 -12.611 +8Y5 C23 C25 C C 0 -28.460 2.318 -12.085 +8Y5 C25 C26 C CH2 0 -29.023 0.910 -11.939 +8Y5 C26 C27 C CH2 0 -28.229 10.335 -15.431 +8Y5 N28 N2 N NSP 0 -25.255 13.427 -19.591 +8Y5 N30 N3 N NH1 0 -28.702 2.923 -13.292 +8Y5 O31 O1 O O 0 -27.846 2.860 -11.180 +8Y5 O32 O2 O O 0 -26.166 -3.799 -15.727 +8Y5 O33 O3 O O 0 -24.987 -4.101 -13.588 +8Y5 O34 O4 O O 0 -28.203 8.877 -15.463 +8Y5 S35 S1 S S2 0 -27.322 5.271 -12.956 +8Y5 S36 S2 S S3 0 -25.478 -3.217 -14.608 +8Y5 H1 H1 H H 0 -23.798 11.046 -14.847 +8Y5 H2 H2 H H 0 -28.826 6.300 -19.724 +8Y5 H3 H3 H H 0 -29.238 -0.323 -14.304 +8Y5 H4 H4 H H 0 -26.760 -0.254 -11.139 +8Y5 H5 H5 H H 0 -27.892 -1.898 -15.331 +8Y5 H6 H6 H H 0 -25.406 -1.831 -12.160 +8Y5 H7 H7 H H 0 -27.482 11.743 -17.577 +8Y5 H8 H8 H H 0 -29.204 4.235 -15.656 +8Y5 H9 H9 H H 0 -28.847 8.589 -19.682 +8Y5 H10 H10 H H 0 -26.901 7.232 -14.161 +8Y5 H11 H11 H H 0 -23.571 -0.852 -16.587 +8Y5 H12 H12 H H 0 -25.017 -0.640 -15.951 +8Y5 H13 H13 H H 0 -24.791 -1.762 -17.060 +8Y5 H14 H14 H H 0 -23.653 -1.837 -14.461 +8Y5 H15 H15 H H 0 -23.412 -2.949 -15.565 +8Y5 H16 H16 H H 0 -23.545 12.240 -16.821 +8Y5 H17 H17 H H 0 -28.503 5.143 -17.742 +8Y5 H18 H18 H H 0 -25.866 10.204 -14.232 +8Y5 H19 H19 H H 0 -29.103 0.695 -10.986 +8Y5 H20 H20 H H 0 -29.923 0.879 -12.329 +8Y5 H21 H21 H H 0 -28.933 10.677 -16.022 +8Y5 H22 H22 H H 0 -28.434 10.635 -14.521 +8Y5 H23 H23 H H 0 -29.174 2.483 -13.876 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8Y5 C1 C(C[6a]C[6a]2)(N) +8Y5 C2 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|C<4>} +8Y5 C3 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){2|C<3>} +8Y5 C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +8Y5 C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +8Y5 C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +8Y5 C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +8Y5 C11 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +8Y5 C12 C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)(H){1|H<1>,2|C<3>} +8Y5 C13 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|O<2>} +8Y5 C14 C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){1|H<1>,1|N<3>,2|C<3>} +8Y5 C15 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|H<1>} +8Y5 C16 C[6a](C[5a]C[5a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|S<2>,2|C<3>,3|H<1>} +8Y5 C19 C[6a](C[6a]C[6a]H)2(CHHO){1|C<2>,1|C<3>,1|H<1>} +8Y5 C20 C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>} +8Y5 C21 C[6a](C[6a]C[5a]C[6a])(N[6a]C[6a])(OC){2|H<1>,3|C<3>} +8Y5 C22 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCH){1|C<3>,1|H<1>} +8Y5 C24 C(CHHS)(H)3 +8Y5 C27 C(SC[6a]OO)(CH3)(H)2 +8Y5 N29 N[6a](C[6a]C[6a]H)(C[6a]C[6a]O){1|H<1>,2|C<3>} +8Y5 C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +8Y5 C5 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|O<2>,2|C<3>} +8Y5 C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +8Y5 C17 C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[6a]C[6a]2){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<2>} +8Y5 C18 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +8Y5 C23 C(CC[6a]HH)(NC[5a]H)(O) +8Y5 C25 C(C[6a]C[6a]2)(CNO)(H)2 +8Y5 C26 C(C[6a]C[6a]2)(OC[6a])(H)2 +8Y5 N28 N(CC[6a]) +8Y5 N30 N(C[5a]C[5a]S[5a])(CCO)(H) +8Y5 O31 O(CCN) +8Y5 O32 O(SC[6a]CO) +8Y5 O33 O(SC[6a]CO) +8Y5 O34 O(C[6a]C[6a]N[6a])(CC[6a]HH) +8Y5 S35 S[5a](C[5a]C[5a]H)(C[5a]C[5a]N){1|C<3>,1|H<1>} +8Y5 S36 S(C[6a]C[6a]2)(CCHH)(O)2 +8Y5 H1 H(C[6a]C[6a]2) +8Y5 H2 H(C[6a]C[6a]2) +8Y5 H3 H(C[6a]C[6a]2) +8Y5 H4 H(C[6a]C[6a]2) +8Y5 H5 H(C[6a]C[6a]2) +8Y5 H6 H(C[6a]C[6a]2) +8Y5 H7 H(C[6a]C[6a]2) +8Y5 H8 H(C[5a]C[5a]2) +8Y5 H9 H(C[6a]C[6a]N[6a]) +8Y5 H10 H(C[5a]C[5a]S[5a]) +8Y5 H11 H(CCHH) +8Y5 H12 H(CCHH) +8Y5 H13 H(CCHH) +8Y5 H14 H(CCHS) +8Y5 H15 H(CCHS) +8Y5 H16 H(C[6a]C[6a]2) +8Y5 H17 H(C[6a]C[6a]2) +8Y5 H18 H(C[6a]C[6a]2) +8Y5 H19 H(CC[6a]CH) +8Y5 H20 H(CC[6a]CH) +8Y5 H21 H(CC[6a]HO) +8Y5 H22 H(CC[6a]HO) +8Y5 H23 H(NC[5a]C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8Y5 C1 N28 TRIPLE n 1.149 0.0200 1.149 0.0200 -8Y5 C3 C13 DOUBLE y 1.374 0.0152 1.374 0.0152 -8Y5 C3 C5 SINGLE y 1.376 0.0200 1.376 0.0200 -8Y5 C13 N29 SINGLE y 1.345 0.0100 1.345 0.0100 -8Y5 C1 C15 SINGLE n 1.433 0.0140 1.433 0.0140 -8Y5 O32 S36 DOUBLE n 1.434 0.0100 1.434 0.0100 -8Y5 C16 C5 DOUBLE y 1.391 0.0100 1.391 0.0100 -8Y5 C21 N29 DOUBLE y 1.316 0.0116 1.316 0.0116 -8Y5 C24 C27 SINGLE n 1.511 0.0200 1.511 0.0200 -8Y5 C11 C15 DOUBLE y 1.389 0.0100 1.389 0.0100 -8Y5 C15 C4 SINGLE y 1.384 0.0119 1.384 0.0119 -8Y5 C11 C19 SINGLE y 1.382 0.0100 1.382 0.0100 -8Y5 C27 S36 SINGLE n 1.775 0.0100 1.775 0.0100 -8Y5 C16 C21 SINGLE y 1.412 0.0100 1.412 0.0100 -8Y5 C21 O34 SINGLE n 1.336 0.0100 1.336 0.0100 -8Y5 O33 S36 DOUBLE n 1.434 0.0100 1.434 0.0100 -8Y5 C20 S36 SINGLE n 1.765 0.0100 1.765 0.0100 -8Y5 C16 C17 SINGLE n 1.472 0.0100 1.472 0.0100 -8Y5 C2 C4 DOUBLE y 1.377 0.0109 1.377 0.0109 -8Y5 C9 C20 SINGLE y 1.385 0.0100 1.385 0.0100 -8Y5 C7 C9 DOUBLE y 1.382 0.0100 1.382 0.0100 -8Y5 C19 C26 SINGLE n 1.502 0.0100 1.502 0.0100 -8Y5 C19 C6 DOUBLE y 1.383 0.0105 1.383 0.0105 -8Y5 C26 O34 SINGLE n 1.449 0.0117 1.449 0.0117 -8Y5 C12 C17 SINGLE y 1.422 0.0200 1.422 0.0200 -8Y5 C14 C17 DOUBLE y 1.389 0.0200 1.389 0.0200 -8Y5 C10 C20 DOUBLE y 1.385 0.0100 1.385 0.0100 -8Y5 C2 C6 SINGLE y 1.383 0.0105 1.383 0.0105 -8Y5 C12 C22 DOUBLE y 1.366 0.0199 1.366 0.0199 -8Y5 C7 C18 SINGLE y 1.386 0.0100 1.386 0.0100 -8Y5 C14 S35 SINGLE y 1.695 0.0200 1.695 0.0200 -8Y5 C22 S35 SINGLE y 1.695 0.0200 1.695 0.0200 -8Y5 C22 N30 SINGLE n 1.374 0.0100 1.374 0.0100 -8Y5 C8 C10 SINGLE y 1.382 0.0100 1.382 0.0100 -8Y5 C8 C18 DOUBLE y 1.386 0.0100 1.386 0.0100 -8Y5 C18 C25 SINGLE n 1.510 0.0100 1.510 0.0100 -8Y5 C23 N30 SINGLE n 1.357 0.0146 1.357 0.0146 -8Y5 C23 C25 SINGLE n 1.514 0.0100 1.514 0.0100 -8Y5 C23 O31 DOUBLE n 1.230 0.0104 1.230 0.0104 -8Y5 C2 H1 SINGLE n 1.082 0.0130 0.938 0.0101 -8Y5 C3 H2 SINGLE n 1.082 0.0130 0.942 0.0155 -8Y5 C7 H3 SINGLE n 1.082 0.0130 0.943 0.0173 -8Y5 C8 H4 SINGLE n 1.082 0.0130 0.943 0.0173 -8Y5 C9 H5 SINGLE n 1.082 0.0130 0.940 0.0163 -8Y5 C10 H6 SINGLE n 1.082 0.0130 0.940 0.0163 -8Y5 C11 H7 SINGLE n 1.082 0.0130 0.944 0.0123 -8Y5 C12 H8 SINGLE n 1.082 0.0130 0.942 0.0169 -8Y5 C13 H9 SINGLE n 1.082 0.0130 0.940 0.0133 -8Y5 C14 H10 SINGLE n 1.082 0.0130 0.942 0.0200 -8Y5 C24 H11 SINGLE n 1.089 0.0100 0.969 0.0134 -8Y5 C24 H12 SINGLE n 1.089 0.0100 0.969 0.0134 -8Y5 C24 H13 SINGLE n 1.089 0.0100 0.969 0.0134 -8Y5 C27 H14 SINGLE n 1.089 0.0100 0.977 0.0100 -8Y5 C27 H15 SINGLE n 1.089 0.0100 0.977 0.0100 -8Y5 C4 H16 SINGLE n 1.082 0.0130 0.941 0.0168 -8Y5 C5 H17 SINGLE n 1.082 0.0130 0.942 0.0160 -8Y5 C6 H18 SINGLE n 1.082 0.0130 0.944 0.0174 -8Y5 C25 H19 SINGLE n 1.089 0.0100 0.977 0.0143 -8Y5 C25 H20 SINGLE n 1.089 0.0100 0.977 0.0143 -8Y5 C26 H21 SINGLE n 1.089 0.0100 0.978 0.0133 -8Y5 C26 H22 SINGLE n 1.089 0.0100 0.978 0.0133 -8Y5 N30 H23 SINGLE n 1.016 0.0100 0.878 0.0200 +8Y5 C1 N28 TRIPLE n 1.143 0.0104 1.143 0.0104 +8Y5 C3 C13 DOUBLE y 1.373 0.0197 1.373 0.0197 +8Y5 C3 C5 SINGLE y 1.378 0.0122 1.378 0.0122 +8Y5 C13 N29 SINGLE y 1.345 0.0100 1.345 0.0100 +8Y5 C1 C15 SINGLE n 1.440 0.0100 1.440 0.0100 +8Y5 O32 S36 DOUBLE n 1.436 0.0100 1.436 0.0100 +8Y5 C16 C5 DOUBLE y 1.397 0.0100 1.397 0.0100 +8Y5 C21 N29 DOUBLE y 1.315 0.0104 1.315 0.0104 +8Y5 C24 C27 SINGLE n 1.509 0.0156 1.509 0.0156 +8Y5 C11 C15 DOUBLE y 1.388 0.0100 1.388 0.0100 +8Y5 C15 C4 SINGLE y 1.384 0.0100 1.384 0.0100 +8Y5 C11 C19 SINGLE y 1.387 0.0100 1.387 0.0100 +8Y5 C27 S36 SINGLE n 1.788 0.0200 1.788 0.0200 +8Y5 C16 C21 SINGLE y 1.409 0.0126 1.409 0.0126 +8Y5 C21 O34 SINGLE n 1.337 0.0100 1.337 0.0100 +8Y5 O33 S36 DOUBLE n 1.436 0.0100 1.436 0.0100 +8Y5 C20 S36 SINGLE n 1.759 0.0100 1.759 0.0100 +8Y5 C16 C17 SINGLE n 1.472 0.0110 1.472 0.0110 +8Y5 C2 C4 DOUBLE y 1.380 0.0112 1.380 0.0112 +8Y5 C9 C20 SINGLE y 1.384 0.0100 1.384 0.0100 +8Y5 C7 C9 DOUBLE y 1.382 0.0100 1.382 0.0100 +8Y5 C19 C26 SINGLE n 1.501 0.0100 1.501 0.0100 +8Y5 C19 C6 DOUBLE y 1.383 0.0121 1.383 0.0121 +8Y5 C26 O34 SINGLE n 1.450 0.0119 1.450 0.0119 +8Y5 C12 C17 SINGLE y 1.416 0.0100 1.416 0.0100 +8Y5 C14 C17 DOUBLE y 1.373 0.0100 1.373 0.0100 +8Y5 C10 C20 DOUBLE y 1.384 0.0100 1.384 0.0100 +8Y5 C2 C6 SINGLE y 1.383 0.0130 1.383 0.0130 +8Y5 C12 C22 DOUBLE y 1.374 0.0200 1.374 0.0200 +8Y5 C7 C18 SINGLE y 1.387 0.0116 1.387 0.0116 +8Y5 C14 S35 SINGLE y 1.712 0.0174 1.712 0.0174 +8Y5 C22 S35 SINGLE y 1.725 0.0162 1.725 0.0162 +8Y5 C22 N30 SINGLE n 1.385 0.0164 1.385 0.0164 +8Y5 C8 C10 SINGLE y 1.382 0.0100 1.382 0.0100 +8Y5 C8 C18 DOUBLE y 1.387 0.0116 1.387 0.0116 +8Y5 C18 C25 SINGLE n 1.510 0.0100 1.510 0.0100 +8Y5 C23 N30 SINGLE n 1.361 0.0120 1.361 0.0120 +8Y5 C23 C25 SINGLE n 1.520 0.0100 1.520 0.0100 +8Y5 C23 O31 DOUBLE n 1.221 0.0100 1.221 0.0100 +8Y5 C2 H1 SINGLE n 1.085 0.0150 0.938 0.0100 +8Y5 C3 H2 SINGLE n 1.085 0.0150 0.941 0.0160 +8Y5 C7 H3 SINGLE n 1.085 0.0150 0.944 0.0143 +8Y5 C8 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +8Y5 C9 H5 SINGLE n 1.085 0.0150 0.937 0.0168 +8Y5 C10 H6 SINGLE n 1.085 0.0150 0.937 0.0168 +8Y5 C11 H7 SINGLE n 1.085 0.0150 0.945 0.0132 +8Y5 C12 H8 SINGLE n 1.085 0.0150 0.942 0.0186 +8Y5 C13 H9 SINGLE n 1.085 0.0150 0.942 0.0125 +8Y5 C14 H10 SINGLE n 1.085 0.0150 0.939 0.0100 +8Y5 C24 H11 SINGLE n 1.092 0.0100 0.976 0.0140 +8Y5 C24 H12 SINGLE n 1.092 0.0100 0.976 0.0140 +8Y5 C24 H13 SINGLE n 1.092 0.0100 0.976 0.0140 +8Y5 C27 H14 SINGLE n 1.092 0.0100 0.978 0.0156 +8Y5 C27 H15 SINGLE n 1.092 0.0100 0.978 0.0156 +8Y5 C4 H16 SINGLE n 1.085 0.0150 0.943 0.0163 +8Y5 C5 H17 SINGLE n 1.085 0.0150 0.941 0.0195 +8Y5 C6 H18 SINGLE n 1.085 0.0150 0.944 0.0143 +8Y5 C25 H19 SINGLE n 1.092 0.0100 0.980 0.0163 +8Y5 C25 H20 SINGLE n 1.092 0.0100 0.980 0.0163 +8Y5 C26 H21 SINGLE n 1.092 0.0100 0.980 0.0134 +8Y5 C26 H22 SINGLE n 1.092 0.0100 0.980 0.0134 +8Y5 N30 H23 SINGLE n 1.013 0.0120 0.867 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -159,109 +224,110 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8Y5 N28 C1 C15 177.968 1.50 -8Y5 C4 C2 C6 120.057 1.50 -8Y5 C4 C2 H1 119.971 1.50 -8Y5 C6 C2 H1 119.971 1.50 -8Y5 C13 C3 C5 118.906 1.50 -8Y5 C13 C3 H2 120.634 1.50 -8Y5 C5 C3 H2 120.460 1.50 -8Y5 C9 C7 C18 121.241 1.50 -8Y5 C9 C7 H3 119.313 1.50 -8Y5 C18 C7 H3 119.446 1.50 -8Y5 C10 C8 C18 121.241 1.50 -8Y5 C10 C8 H4 119.313 1.50 -8Y5 C18 C8 H4 119.446 1.50 -8Y5 C20 C9 C7 119.287 1.50 -8Y5 C20 C9 H5 120.390 1.50 -8Y5 C7 C9 H5 120.326 1.50 -8Y5 C20 C10 C8 119.287 1.50 -8Y5 C20 C10 H6 120.390 1.50 -8Y5 C8 C10 H6 120.326 1.50 -8Y5 C15 C11 C19 121.156 1.50 -8Y5 C15 C11 H7 119.587 1.50 -8Y5 C19 C11 H7 119.257 1.50 -8Y5 C17 C12 C22 107.331 1.50 -8Y5 C17 C12 H8 125.565 1.50 -8Y5 C22 C12 H8 127.104 1.56 -8Y5 C3 C13 N29 123.454 1.50 -8Y5 C3 C13 H9 118.595 1.50 -8Y5 N29 C13 H9 117.950 1.60 -8Y5 C17 C14 S35 108.545 3.00 -8Y5 C17 C14 H10 128.923 3.00 -8Y5 S35 C14 H10 122.532 3.00 -8Y5 C1 C15 C11 119.556 1.50 -8Y5 C1 C15 C4 120.015 1.50 -8Y5 C11 C15 C4 120.429 1.50 -8Y5 C5 C16 C21 118.405 1.50 -8Y5 C5 C16 C17 120.846 1.50 -8Y5 C21 C16 C17 120.749 1.64 -8Y5 C11 C19 C26 120.554 1.50 -8Y5 C11 C19 C6 118.725 1.50 -8Y5 C26 C19 C6 120.721 1.50 -8Y5 S36 C20 C9 119.481 1.50 -8Y5 S36 C20 C10 119.481 1.50 -8Y5 C9 C20 C10 121.038 1.50 -8Y5 N29 C21 C16 121.887 1.53 -8Y5 N29 C21 O34 119.485 2.62 -8Y5 C16 C21 O34 118.628 1.83 -8Y5 C12 C22 S35 108.545 3.00 -8Y5 C12 C22 N30 129.824 3.00 -8Y5 S35 C22 N30 121.631 3.00 -8Y5 C27 C24 H11 109.469 1.50 -8Y5 C27 C24 H12 109.469 1.50 -8Y5 C27 C24 H13 109.469 1.50 -8Y5 H11 C24 H12 109.451 1.50 -8Y5 H11 C24 H13 109.451 1.50 -8Y5 H12 C24 H13 109.451 1.50 -8Y5 C24 C27 S36 111.256 2.92 -8Y5 C24 C27 H14 109.321 1.50 -8Y5 C24 C27 H15 109.321 1.50 -8Y5 S36 C27 H14 108.132 1.86 -8Y5 S36 C27 H15 108.132 1.86 -8Y5 H14 C27 H15 108.426 1.50 -8Y5 C13 N29 C21 116.874 1.50 -8Y5 C15 C4 C2 119.147 1.50 -8Y5 C15 C4 H16 120.666 1.50 -8Y5 C2 C4 H16 120.186 1.50 -8Y5 C3 C5 C16 120.474 1.50 -8Y5 C3 C5 H17 120.102 1.50 -8Y5 C16 C5 H17 119.424 1.50 -8Y5 C19 C6 C2 120.485 1.50 -8Y5 C19 C6 H18 119.746 1.50 -8Y5 C2 C6 H18 119.769 1.50 -8Y5 C16 C17 C12 125.272 1.62 -8Y5 C16 C17 C14 127.695 2.56 -8Y5 C12 C17 C14 107.033 1.50 -8Y5 C7 C18 C8 117.900 1.50 -8Y5 C7 C18 C25 121.050 1.50 -8Y5 C8 C18 C25 121.050 1.50 -8Y5 N30 C23 C25 114.956 1.58 -8Y5 N30 C23 O31 123.014 1.50 -8Y5 C25 C23 O31 122.030 1.50 -8Y5 C18 C25 C23 111.650 2.25 -8Y5 C18 C25 H19 109.288 1.50 -8Y5 C18 C25 H20 109.288 1.50 -8Y5 C23 C25 H19 109.007 1.50 -8Y5 C23 C25 H20 109.007 1.50 -8Y5 H19 C25 H20 108.049 1.50 -8Y5 C19 C26 O34 108.862 2.45 -8Y5 C19 C26 H21 109.862 1.50 -8Y5 C19 C26 H22 109.862 1.50 -8Y5 O34 C26 H21 109.955 1.50 -8Y5 O34 C26 H22 109.955 1.50 -8Y5 H21 C26 H22 108.398 1.50 -8Y5 C22 N30 C23 125.152 2.96 -8Y5 C22 N30 H23 116.784 2.55 -8Y5 C23 N30 H23 118.063 2.44 -8Y5 C21 O34 C26 117.250 1.50 -8Y5 C14 S35 C22 108.545 3.00 -8Y5 O32 S36 C27 108.280 1.50 -8Y5 O32 S36 O33 118.453 1.50 -8Y5 O32 S36 C20 108.186 1.50 -8Y5 C27 S36 O33 108.280 1.50 -8Y5 C27 S36 C20 104.781 1.50 -8Y5 O33 S36 C20 108.186 1.50 +8Y5 N28 C1 C15 180.000 3.00 +8Y5 C4 C2 C6 120.177 1.50 +8Y5 C4 C2 H1 119.912 1.50 +8Y5 C6 C2 H1 119.912 1.50 +8Y5 C13 C3 C5 118.721 1.50 +8Y5 C13 C3 H2 120.683 1.50 +8Y5 C5 C3 H2 120.587 1.50 +8Y5 C9 C7 C18 121.266 1.50 +8Y5 C9 C7 H3 119.293 1.50 +8Y5 C18 C7 H3 119.441 1.50 +8Y5 C10 C8 C18 121.266 1.50 +8Y5 C10 C8 H4 119.293 1.50 +8Y5 C18 C8 H4 119.441 1.50 +8Y5 C20 C9 C7 119.239 1.50 +8Y5 C20 C9 H5 120.398 1.50 +8Y5 C7 C9 H5 120.359 1.50 +8Y5 C20 C10 C8 119.239 1.50 +8Y5 C20 C10 H6 120.398 1.50 +8Y5 C8 C10 H6 120.359 1.50 +8Y5 C15 C11 C19 121.038 1.50 +8Y5 C15 C11 H7 119.776 1.50 +8Y5 C19 C11 H7 119.186 1.50 +8Y5 C17 C12 C22 109.244 3.00 +8Y5 C17 C12 H8 125.911 1.74 +8Y5 C22 C12 H8 124.845 1.50 +8Y5 C3 C13 N29 123.490 1.50 +8Y5 C3 C13 H9 118.563 1.50 +8Y5 N29 C13 H9 117.948 1.55 +8Y5 C17 C14 S35 112.178 1.50 +8Y5 C17 C14 H10 124.142 3.00 +8Y5 S35 C14 H10 123.688 2.49 +8Y5 C1 C15 C11 119.493 1.50 +8Y5 C1 C15 C4 119.970 1.50 +8Y5 C11 C15 C4 120.537 1.50 +8Y5 C5 C16 C21 118.738 3.00 +8Y5 C5 C16 C17 120.646 1.66 +8Y5 C21 C16 C17 120.616 2.82 +8Y5 C11 C19 C26 120.316 3.00 +8Y5 C11 C19 C6 118.680 1.50 +8Y5 C26 C19 C6 121.004 1.89 +8Y5 S36 C20 C9 119.481 1.50 +8Y5 S36 C20 C10 119.481 1.50 +8Y5 C9 C20 C10 121.039 1.50 +8Y5 N29 C21 C16 121.774 2.23 +8Y5 N29 C21 O34 119.613 3.00 +8Y5 C16 C21 O34 118.613 3.00 +8Y5 C12 C22 S35 111.987 2.97 +8Y5 C12 C22 N30 127.081 3.00 +8Y5 S35 C22 N30 120.932 1.50 +8Y5 C27 C24 H11 109.463 1.50 +8Y5 C27 C24 H12 109.463 1.50 +8Y5 C27 C24 H13 109.463 1.50 +8Y5 H11 C24 H12 109.433 2.27 +8Y5 H11 C24 H13 109.433 2.27 +8Y5 H12 C24 H13 109.433 2.27 +8Y5 C24 C27 S36 112.945 2.21 +8Y5 C24 C27 H14 109.342 1.50 +8Y5 C24 C27 H15 109.342 1.50 +8Y5 S36 C27 H14 108.327 2.23 +8Y5 S36 C27 H15 108.327 2.23 +8Y5 H14 C27 H15 108.427 1.60 +8Y5 C13 N29 C21 116.874 1.50 +8Y5 C15 C4 C2 119.068 1.50 +8Y5 C15 C4 H16 120.681 1.50 +8Y5 C2 C4 H16 120.252 1.50 +8Y5 C3 C5 C16 120.412 1.50 +8Y5 C3 C5 H17 120.123 1.50 +8Y5 C16 C5 H17 119.465 1.50 +8Y5 C19 C6 C2 120.500 1.50 +8Y5 C19 C6 H18 119.733 1.50 +8Y5 C2 C6 H18 119.767 1.50 +8Y5 C16 C17 C12 125.856 3.00 +8Y5 C16 C17 C14 123.582 2.85 +8Y5 C12 C17 C14 110.563 1.50 +8Y5 C7 C18 C8 117.959 1.50 +8Y5 C7 C18 C25 121.021 1.50 +8Y5 C8 C18 C25 121.021 1.50 +8Y5 N30 C23 C25 114.702 1.50 +8Y5 N30 C23 O31 122.379 1.50 +8Y5 C25 C23 O31 122.919 1.50 +8Y5 C18 C25 C23 111.684 3.00 +8Y5 C18 C25 H19 109.234 1.50 +8Y5 C18 C25 H20 109.234 1.50 +8Y5 C23 C25 H19 109.229 1.50 +8Y5 C23 C25 H20 109.229 1.50 +8Y5 H19 C25 H20 107.963 1.50 +8Y5 C19 C26 O34 108.538 3.00 +8Y5 C19 C26 H21 109.908 1.50 +8Y5 C19 C26 H22 109.908 1.50 +8Y5 O34 C26 H21 110.033 1.50 +8Y5 O34 C26 H22 110.033 1.50 +8Y5 H21 C26 H22 108.452 1.50 +8Y5 C22 N30 C23 125.514 3.00 +8Y5 C22 N30 H23 115.890 3.00 +8Y5 C23 N30 H23 118.597 2.31 +8Y5 C21 O34 C26 117.123 1.50 +8Y5 C14 S35 C22 96.020 1.50 +8Y5 O32 S36 C27 108.138 2.90 +8Y5 O32 S36 O33 118.485 1.50 +8Y5 O32 S36 C20 108.266 1.50 +8Y5 C27 S36 O33 108.138 2.90 +8Y5 C27 S36 C20 105.135 2.65 +8Y5 O33 S36 C20 108.266 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -272,41 +338,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8Y5 other_tor_1 N28 C1 C15 C11 90.000 10.0 1 -8Y5 const_46 S35 C14 C17 C16 180.000 10.0 2 -8Y5 const_49 C17 C14 S35 C22 0.000 10.0 2 -8Y5 const_27 C1 C15 C4 C2 180.000 10.0 2 -8Y5 const_62 C5 C16 C21 O34 180.000 10.0 2 -8Y5 const_65 C21 C16 C5 C3 0.000 10.0 2 -8Y5 sp2_sp2_3 C5 C16 C17 C12 180.000 5.0 2 -8Y5 const_39 C26 C19 C6 C2 180.000 10.0 2 -8Y5 sp2_sp3_8 C11 C19 C26 O34 -90.000 10.0 6 -8Y5 sp2_sp3_2 C9 C20 S36 O32 -90.000 10.0 6 -8Y5 const_60 O34 C21 N29 C13 180.000 10.0 2 -8Y5 sp2_sp2_1 N29 C21 O34 C26 180.000 5.0 2 -8Y5 sp2_sp2_7 C12 C22 N30 C23 180.000 5.0 2 -8Y5 const_52 N30 C22 S35 C14 180.000 10.0 2 -8Y5 sp3_sp3_1 H11 C24 C27 S36 180.000 10.0 3 -8Y5 sp3_sp3_10 C24 C27 S36 O32 180.000 10.0 3 -8Y5 const_21 C6 C2 C4 C15 0.000 10.0 2 -8Y5 const_73 C4 C2 C6 C19 0.000 10.0 2 -8Y5 sp2_sp3_14 C7 C18 C25 C23 -90.000 10.0 6 -8Y5 sp2_sp3_20 N30 C23 C25 C18 120.000 10.0 6 -8Y5 sp2_sp2_11 C25 C23 N30 C22 180.000 5.0 2 -8Y5 sp3_sp3_19 C19 C26 O34 C21 180.000 10.0 3 -8Y5 const_69 C13 C3 C5 C16 0.000 10.0 2 -8Y5 const_53 N29 C13 C3 C5 0.000 10.0 2 -8Y5 const_83 C25 C18 C7 C9 180.000 10.0 2 -8Y5 const_sp2_sp2_1 C18 C7 C9 C20 0.000 5.0 2 -8Y5 const_19 C25 C18 C8 C10 180.000 10.0 2 -8Y5 const_13 C20 C10 C8 C18 0.000 10.0 2 -8Y5 const_sp2_sp2_7 S36 C20 C9 C7 180.000 5.0 2 -8Y5 const_10 C8 C10 C20 S36 180.000 10.0 2 -8Y5 const_30 C19 C11 C15 C1 180.000 10.0 2 -8Y5 const_34 C15 C11 C19 C26 180.000 10.0 2 -8Y5 const_78 C17 C12 C22 N30 180.000 10.0 2 -8Y5 const_42 C22 C12 C17 C16 180.000 10.0 2 -8Y5 const_57 C3 C13 N29 C21 0.000 10.0 2 +8Y5 const_0 S35 C14 C17 C16 180.000 0.0 1 +8Y5 const_1 C17 C14 S35 C22 0.000 0.0 1 +8Y5 const_2 C1 C15 C4 C2 180.000 0.0 1 +8Y5 const_3 C5 C16 C21 O34 180.000 0.0 1 +8Y5 const_4 C21 C16 C5 C3 0.000 0.0 1 +8Y5 sp2_sp2_1 C5 C16 C17 C12 180.000 5.0 2 +8Y5 const_5 C26 C19 C6 C2 180.000 0.0 1 +8Y5 sp2_sp3_1 C11 C19 C26 O34 -90.000 20.0 6 +8Y5 sp2_sp3_2 C9 C20 S36 O32 -90.000 20.0 6 +8Y5 const_6 O34 C21 N29 C13 180.000 0.0 1 +8Y5 sp2_sp2_2 N29 C21 O34 C26 180.000 5.0 2 +8Y5 sp2_sp2_3 C12 C22 N30 C23 180.000 5.0 2 +8Y5 const_7 N30 C22 S35 C14 180.000 0.0 1 +8Y5 sp3_sp3_1 H11 C24 C27 S36 180.000 10.0 3 +8Y5 sp3_sp3_2 C24 C27 S36 O32 180.000 10.0 3 +8Y5 const_8 C6 C2 C4 C15 0.000 0.0 1 +8Y5 const_9 C4 C2 C6 C19 0.000 0.0 1 +8Y5 sp2_sp3_3 C7 C18 C25 C23 -90.000 20.0 6 +8Y5 sp2_sp3_4 N30 C23 C25 C18 120.000 20.0 6 +8Y5 sp2_sp2_4 C25 C23 N30 C22 180.000 5.0 2 +8Y5 sp2_sp3_5 C19 C26 O34 C21 180.000 20.0 3 +8Y5 const_10 C13 C3 C5 C16 0.000 0.0 1 +8Y5 const_11 N29 C13 C3 C5 0.000 0.0 1 +8Y5 const_12 C25 C18 C7 C9 180.000 0.0 1 +8Y5 const_13 C18 C7 C9 C20 0.000 0.0 1 +8Y5 const_14 C25 C18 C8 C10 180.000 0.0 1 +8Y5 const_15 C20 C10 C8 C18 0.000 0.0 1 +8Y5 const_16 S36 C20 C9 C7 180.000 0.0 1 +8Y5 const_17 C8 C10 C20 S36 180.000 0.0 1 +8Y5 const_18 C19 C11 C15 C1 180.000 0.0 1 +8Y5 const_19 C15 C11 C19 C26 180.000 0.0 1 +8Y5 const_20 C17 C12 C22 N30 180.000 0.0 1 +8Y5 const_21 C22 C12 C17 C16 180.000 0.0 1 +8Y5 const_22 C3 C13 N29 C21 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -315,82 +381,114 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8Y5 chir_1 S36 O32 O33 C20 both +8Y5 chir_1 S36 O32 O33 C20 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8Y5 plan-1 C12 0.020 -8Y5 plan-1 C14 0.020 -8Y5 plan-1 C16 0.020 -8Y5 plan-1 C17 0.020 -8Y5 plan-1 C22 0.020 -8Y5 plan-1 H10 0.020 -8Y5 plan-1 H8 0.020 -8Y5 plan-1 N30 0.020 -8Y5 plan-1 S35 0.020 -8Y5 plan-2 C1 0.020 -8Y5 plan-2 C11 0.020 -8Y5 plan-2 C15 0.020 -8Y5 plan-2 C19 0.020 -8Y5 plan-2 C2 0.020 -8Y5 plan-2 C26 0.020 -8Y5 plan-2 C4 0.020 -8Y5 plan-2 C6 0.020 -8Y5 plan-2 H1 0.020 -8Y5 plan-2 H16 0.020 -8Y5 plan-2 H18 0.020 -8Y5 plan-2 H7 0.020 -8Y5 plan-3 C13 0.020 -8Y5 plan-3 C16 0.020 -8Y5 plan-3 C17 0.020 -8Y5 plan-3 C21 0.020 -8Y5 plan-3 C3 0.020 -8Y5 plan-3 C5 0.020 -8Y5 plan-3 H17 0.020 -8Y5 plan-3 H2 0.020 -8Y5 plan-3 H9 0.020 -8Y5 plan-3 N29 0.020 -8Y5 plan-3 O34 0.020 -8Y5 plan-4 C10 0.020 -8Y5 plan-4 C18 0.020 -8Y5 plan-4 C20 0.020 -8Y5 plan-4 C25 0.020 -8Y5 plan-4 C7 0.020 -8Y5 plan-4 C8 0.020 -8Y5 plan-4 C9 0.020 -8Y5 plan-4 H3 0.020 -8Y5 plan-4 H4 0.020 -8Y5 plan-4 H5 0.020 -8Y5 plan-4 H6 0.020 -8Y5 plan-4 S36 0.020 -8Y5 plan-5 C23 0.020 -8Y5 plan-5 C25 0.020 -8Y5 plan-5 N30 0.020 -8Y5 plan-5 O31 0.020 -8Y5 plan-6 C22 0.020 -8Y5 plan-6 C23 0.020 -8Y5 plan-6 H23 0.020 -8Y5 plan-6 N30 0.020 +8Y5 plan-1 C12 0.020 +8Y5 plan-1 C14 0.020 +8Y5 plan-1 C16 0.020 +8Y5 plan-1 C17 0.020 +8Y5 plan-1 C22 0.020 +8Y5 plan-1 H10 0.020 +8Y5 plan-1 H8 0.020 +8Y5 plan-1 N30 0.020 +8Y5 plan-1 S35 0.020 +8Y5 plan-2 C1 0.020 +8Y5 plan-2 C11 0.020 +8Y5 plan-2 C15 0.020 +8Y5 plan-2 C19 0.020 +8Y5 plan-2 C2 0.020 +8Y5 plan-2 C26 0.020 +8Y5 plan-2 C4 0.020 +8Y5 plan-2 C6 0.020 +8Y5 plan-2 H1 0.020 +8Y5 plan-2 H16 0.020 +8Y5 plan-2 H18 0.020 +8Y5 plan-2 H7 0.020 +8Y5 plan-3 C13 0.020 +8Y5 plan-3 C16 0.020 +8Y5 plan-3 C17 0.020 +8Y5 plan-3 C21 0.020 +8Y5 plan-3 C3 0.020 +8Y5 plan-3 C5 0.020 +8Y5 plan-3 H17 0.020 +8Y5 plan-3 H2 0.020 +8Y5 plan-3 H9 0.020 +8Y5 plan-3 N29 0.020 +8Y5 plan-3 O34 0.020 +8Y5 plan-4 C10 0.020 +8Y5 plan-4 C18 0.020 +8Y5 plan-4 C20 0.020 +8Y5 plan-4 C25 0.020 +8Y5 plan-4 C7 0.020 +8Y5 plan-4 C8 0.020 +8Y5 plan-4 C9 0.020 +8Y5 plan-4 H3 0.020 +8Y5 plan-4 H4 0.020 +8Y5 plan-4 H5 0.020 +8Y5 plan-4 H6 0.020 +8Y5 plan-4 S36 0.020 +8Y5 plan-5 C23 0.020 +8Y5 plan-5 C25 0.020 +8Y5 plan-5 N30 0.020 +8Y5 plan-5 O31 0.020 +8Y5 plan-6 C22 0.020 +8Y5 plan-6 C23 0.020 +8Y5 plan-6 H23 0.020 +8Y5 plan-6 N30 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8Y5 ring-1 C12 YES +8Y5 ring-1 C14 YES +8Y5 ring-1 C22 YES +8Y5 ring-1 C17 YES +8Y5 ring-1 S35 YES +8Y5 ring-2 C2 YES +8Y5 ring-2 C11 YES +8Y5 ring-2 C15 YES +8Y5 ring-2 C19 YES +8Y5 ring-2 C4 YES +8Y5 ring-2 C6 YES +8Y5 ring-3 C3 YES +8Y5 ring-3 C13 YES +8Y5 ring-3 C16 YES +8Y5 ring-3 C21 YES +8Y5 ring-3 N29 YES +8Y5 ring-3 C5 YES +8Y5 ring-4 C7 YES +8Y5 ring-4 C8 YES +8Y5 ring-4 C9 YES +8Y5 ring-4 C10 YES +8Y5 ring-4 C20 YES +8Y5 ring-4 C18 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8Y5 InChI InChI 1.03 InChI=1S/C27H23N3O4S2/c1-2-36(32,33)23-10-8-19(9-11-23)14-25(31)30-26-15-22(18-35-26)24-7-4-12-29-27(24)34-17-21-6-3-5-20(13-21)16-28/h3-13,15,18H,2,14,17H2,1H3,(H,30,31) -8Y5 InChIKey InChI 1.03 JXRNAZFJZOAFOB-UHFFFAOYSA-N -8Y5 SMILES_CANONICAL CACTVS 3.385 CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cccnc3OCc4cccc(c4)C#N)cc1 -8Y5 SMILES CACTVS 3.385 CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cccnc3OCc4cccc(c4)C#N)cc1 -8Y5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(cs2)c3cccnc3OCc4cccc(c4)C#N -8Y5 SMILES "OpenEye OEToolkits" 2.0.6 CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(cs2)c3cccnc3OCc4cccc(c4)C#N +8Y5 InChI InChI 1.03 "InChI=1S/C27H23N3O4S2/c1-2-36(32,33)23-10-8-19(9-11-23)14-25(31)30-26-15-22(18-35-26)24-7-4-12-29-27(24)34-17-21-6-3-5-20(13-21)16-28/h3-13,15,18H,2,14,17H2,1H3,(H,30,31)" +8Y5 InChIKey InChI 1.03 JXRNAZFJZOAFOB-UHFFFAOYSA-N +8Y5 SMILES_CANONICAL CACTVS 3.385 "CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cccnc3OCc4cccc(c4)C#N)cc1" +8Y5 SMILES CACTVS 3.385 "CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cccnc3OCc4cccc(c4)C#N)cc1" +8Y5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(cs2)c3cccnc3OCc4cccc(c4)C#N" +8Y5 SMILES "OpenEye OEToolkits" 2.0.6 "CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(cs2)c3cccnc3OCc4cccc(c4)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8Y5 acedrg 243 "dictionary generator" -8Y5 acedrg_database 11 "data source" -8Y5 rdkit 2017.03.2 "Chemoinformatics tool" -8Y5 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8Y5 acedrg 326 "dictionary generator" +8Y5 acedrg_database 12 "data source" +8Y5 rdkit 2023.03.3 "Chemoinformatics tool" +8Y5 servalcat 0.4.120 'optimization tool' diff --git a/8/8Y8.cif b/8/8Y8.cif index b81cc9af1..d697df226 100644 --- a/8/8Y8.cif +++ b/8/8Y8.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,131 +7,188 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8Y8 8Y8 ~{N}-[4-(5-cyano-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide NON-POLYMER 50 30 . -# +8Y8 8Y8 "~{N}-[4-(5-cyano-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide" NON-POLYMER 50 30 . + data_comp_8Y8 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8Y8 C1 C CSP 0 -29.474 6.447 -19.928 -8Y8 C2 C CR16 0 -29.840 8.338 -18.403 -8Y8 C3 C CR16 0 -28.259 -0.507 -13.909 -8Y8 C4 C CR16 0 -26.413 -0.527 -12.401 -8Y8 C5 C CR16 0 -29.771 8.907 -17.146 -8Y8 C6 C CR16 0 -27.606 -1.403 -14.741 -8Y8 C7 C CR16 0 -25.740 -1.423 -13.216 -8Y8 C8 C CR16 0 -28.882 6.303 -17.546 -8Y8 C9 C CR15 0 -28.831 4.758 -14.771 -8Y8 C10 C CR15 0 -27.096 6.333 -14.443 -8Y8 C11 C CR6 0 -29.399 7.037 -18.614 -8Y8 C12 C CR6 0 -28.800 6.860 -16.270 -8Y8 C13 C CR5 0 -28.248 6.034 -15.181 -8Y8 C14 C CR6 0 -27.676 -0.050 -12.733 -8Y8 C15 C CR6 0 -29.251 8.184 -16.071 -8Y8 C16 C CR6 0 -26.343 -1.859 -14.388 -8Y8 C17 C CR5 0 -28.116 4.171 -13.739 -8Y8 C18 C C 0 -27.957 2.356 -12.026 -8Y8 C19 C CH3 0 -25.023 -0.997 -17.244 -8Y8 C20 C CH3 0 -28.680 10.024 -14.623 -8Y8 C21 C CH2 0 -28.401 0.919 -11.830 -8Y8 C22 C CH2 0 -24.341 -2.011 -16.353 -8Y8 N23 N NSP 0 -29.524 5.939 -20.958 -8Y8 N24 N NH1 0 -28.437 2.964 -13.154 -8Y8 O25 O O 0 -27.237 2.917 -11.202 -8Y8 O26 O O 0 -26.425 -3.582 -16.346 -8Y8 O27 O O 0 -24.732 -3.886 -14.588 -8Y8 O28 O O2 0 -29.162 8.693 -14.804 -8Y8 S29 S S2 0 -26.804 5.129 -13.330 -8Y8 S30 S S3 0 -25.487 -3.003 -15.428 -8Y8 H1 H H 0 -30.191 8.840 -19.119 -8Y8 H2 H H 0 -29.117 -0.197 -14.150 -8Y8 H3 H H 0 -26.002 -0.232 -11.605 -8Y8 H4 H H 0 -30.074 9.789 -17.016 -8Y8 H5 H H 0 -28.016 -1.695 -15.534 -8Y8 H6 H H 0 -24.885 -1.731 -12.977 -8Y8 H7 H H 0 -28.586 5.430 -17.688 -8Y8 H8 H H 0 -29.605 4.392 -15.163 -8Y8 H9 H H 0 -26.539 7.089 -14.513 -8Y8 H10 H H 0 -24.364 -0.578 -17.819 -8Y8 H11 H H 0 -25.450 -0.320 -16.697 -8Y8 H12 H H 0 -25.690 -1.440 -17.789 -8Y8 H13 H H 0 -29.379 10.655 -14.860 -8Y8 H14 H H 0 -27.905 10.172 -15.190 -8Y8 H15 H H 0 -28.429 10.153 -13.694 -8Y8 H16 H H 0 -28.243 0.667 -10.899 -8Y8 H17 H H 0 -29.362 0.857 -11.997 -8Y8 H18 H H 0 -23.758 -1.548 -15.721 -8Y8 H19 H H 0 -23.794 -2.607 -16.900 -8Y8 H20 H H 0 -29.058 2.523 -13.593 +8Y8 C1 C1 C CSP 0 -6.249 -1.679 -0.139 +8Y8 C2 C2 C CR16 0 -6.774 -0.835 2.099 +8Y8 C3 C3 C CR16 0 4.145 0.703 -0.428 +8Y8 C4 C4 C CR16 0 2.377 0.937 -2.003 +8Y8 C5 C5 C CR16 0 -6.402 -0.225 3.271 +8Y8 C6 C6 C CR16 0 4.659 -0.361 -1.144 +8Y8 C7 C7 C CR16 0 2.873 -0.125 -2.735 +8Y8 C8 C8 C CR16 0 -4.544 -0.600 1.258 +8Y8 C9 C9 C CR15 0 -1.914 0.882 1.471 +8Y8 C10 C10 C CR15 0 -1.948 0.365 3.722 +8Y8 C11 C11 C CR6 0 -5.852 -1.036 1.091 +8Y8 C12 C12 C CR6 0 -4.113 -0.013 2.452 +8Y8 C13 C13 C CR5 0 -2.707 0.449 2.574 +8Y8 C14 C14 C CR6 0 3.000 1.371 -0.840 +8Y8 C15 C15 C CR6 0 -5.085 0.205 3.453 +8Y8 C16 C16 C CR6 0 4.014 -0.776 -2.298 +8Y8 C17 C17 C CR5 0 -0.615 1.216 1.813 +8Y8 C18 C18 C C 0 1.682 2.076 1.185 +8Y8 C19 C19 C CH3 0 6.271 -2.375 -5.453 +8Y8 C20 C20 C CH3 0 -5.413 1.059 5.753 +8Y8 C21 C21 C CH2 0 2.453 2.535 -0.046 +8Y8 C22 C22 C CH2 0 5.629 -1.372 -4.524 +8Y8 N23 N1 N NSP 0 -6.562 -2.188 -1.113 +8Y8 N24 N2 N NH1 0 0.380 1.707 0.959 +8Y8 O25 O1 O O 0 2.198 2.047 2.291 +8Y8 O26 O2 O O 0 5.538 -2.896 -2.398 +8Y8 O27 O3 O O 0 3.553 -2.814 -3.852 +8Y8 O28 O4 O O 0 -4.613 0.830 4.584 +8Y8 S29 S1 S S2 0 -0.357 0.912 3.481 +8Y8 S30 S2 S S3 0 4.652 -2.130 -3.230 +8Y8 H1 H1 H H 0 -7.666 -1.118 1.988 +8Y8 H2 H2 H H 0 4.585 0.983 0.359 +8Y8 H3 H3 H H 0 1.597 1.377 -2.301 +8Y8 H4 H4 H H 0 -7.045 -0.096 3.945 +8Y8 H5 H5 H H 0 5.433 -0.798 -0.848 +8Y8 H6 H6 H H 0 2.438 -0.404 -3.516 +8Y8 H7 H7 H H 0 -3.924 -0.757 0.573 +8Y8 H8 H8 H H 0 -2.252 0.992 0.599 +8Y8 H9 H9 H H 0 -2.261 0.082 4.560 +8Y8 H10 H10 H H 0 6.785 -1.903 -6.135 +8Y8 H11 H11 H H 0 5.578 -2.911 -5.881 +8Y8 H12 H12 H H 0 6.865 -2.957 -4.943 +8Y8 H13 H13 H H 0 -6.167 1.628 5.527 +8Y8 H14 H14 H H 0 -4.872 1.496 6.431 +8Y8 H15 H15 H H 0 -5.736 0.211 6.098 +8Y8 H16 H16 H H 0 1.863 3.074 -0.616 +8Y8 H17 H17 H H 0 3.196 3.108 0.239 +8Y8 H18 H18 H H 0 5.047 -0.780 -5.040 +8Y8 H19 H19 H H 0 6.326 -0.829 -4.103 +8Y8 H20 H20 H H 0 0.076 1.773 0.146 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8Y8 C1 C(C[6a]C[6a]2)(N) +8Y8 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +8Y8 C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +8Y8 C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +8Y8 C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,2|C<3>} +8Y8 C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +8Y8 C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +8Y8 C8 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|H<1>,1|O<2>,3|C<3>} +8Y8 C9 C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)(H){1|H<1>,2|C<3>} +8Y8 C10 C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){1|H<1>,1|N<3>,2|C<3>} +8Y8 C11 C[6a](C[6a]C[6a]H)2(CN){1|H<1>,2|C<3>} +8Y8 C12 C[6a](C[5a]C[5a]2)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<2>,1|S<2>,2|C<3>,3|H<1>} +8Y8 C13 C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[6a]C[6a]2){1|H<1>,1|N<3>,1|O<2>,2|C<3>} +8Y8 C14 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +8Y8 C15 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(OC){2|H<1>,3|C<3>} +8Y8 C16 C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>} +8Y8 C17 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCH){1|C<3>,1|H<1>} +8Y8 C18 C(CC[6a]HH)(NC[5a]H)(O) +8Y8 C19 C(CHHS)(H)3 +8Y8 C20 C(OC[6a])(H)3 +8Y8 C21 C(C[6a]C[6a]2)(CNO)(H)2 +8Y8 C22 C(SC[6a]OO)(CH3)(H)2 +8Y8 N23 N(CC[6a]) +8Y8 N24 N(C[5a]C[5a]S[5a])(CCO)(H) +8Y8 O25 O(CCN) +8Y8 O26 O(SC[6a]CO) +8Y8 O27 O(SC[6a]CO) +8Y8 O28 O(C[6a]C[6a]2)(CH3) +8Y8 S29 S[5a](C[5a]C[5a]H)(C[5a]C[5a]N){1|C<3>,1|H<1>} +8Y8 S30 S(C[6a]C[6a]2)(CCHH)(O)2 +8Y8 H1 H(C[6a]C[6a]2) +8Y8 H2 H(C[6a]C[6a]2) +8Y8 H3 H(C[6a]C[6a]2) +8Y8 H4 H(C[6a]C[6a]2) +8Y8 H5 H(C[6a]C[6a]2) +8Y8 H6 H(C[6a]C[6a]2) +8Y8 H7 H(C[6a]C[6a]2) +8Y8 H8 H(C[5a]C[5a]2) +8Y8 H9 H(C[5a]C[5a]S[5a]) +8Y8 H10 H(CCHH) +8Y8 H11 H(CCHH) +8Y8 H12 H(CCHH) +8Y8 H13 H(CHHO) +8Y8 H14 H(CHHO) +8Y8 H15 H(CHHO) +8Y8 H16 H(CC[6a]CH) +8Y8 H17 H(CC[6a]CH) +8Y8 H18 H(CCHS) +8Y8 H19 H(CCHS) +8Y8 H20 H(NC[5a]C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8Y8 C1 N23 TRIPLE n 1.149 0.0200 1.149 0.0200 -8Y8 C1 C11 SINGLE n 1.443 0.0100 1.443 0.0100 -8Y8 C2 C11 DOUBLE y 1.387 0.0100 1.387 0.0100 -8Y8 C2 C5 SINGLE y 1.379 0.0100 1.379 0.0100 -8Y8 C8 C11 SINGLE y 1.392 0.0100 1.392 0.0100 -8Y8 C5 C15 DOUBLE y 1.390 0.0100 1.390 0.0100 -8Y8 C8 C12 DOUBLE y 1.391 0.0100 1.391 0.0100 -8Y8 O26 S30 DOUBLE n 1.434 0.0100 1.434 0.0100 -8Y8 C19 C22 SINGLE n 1.511 0.0200 1.511 0.0200 -8Y8 C12 C15 SINGLE y 1.402 0.0120 1.402 0.0120 -8Y8 C15 O28 SINGLE n 1.365 0.0100 1.365 0.0100 -8Y8 C12 C13 SINGLE n 1.472 0.0100 1.472 0.0100 -8Y8 C22 S30 SINGLE n 1.775 0.0100 1.775 0.0100 -8Y8 O27 S30 DOUBLE n 1.434 0.0100 1.434 0.0100 -8Y8 C16 S30 SINGLE n 1.765 0.0100 1.765 0.0100 -8Y8 C20 O28 SINGLE n 1.424 0.0117 1.424 0.0117 -8Y8 C6 C16 SINGLE y 1.385 0.0100 1.385 0.0100 -8Y8 C3 C6 DOUBLE y 1.382 0.0100 1.382 0.0100 -8Y8 C9 C13 SINGLE y 1.422 0.0200 1.422 0.0200 -8Y8 C10 C13 DOUBLE y 1.389 0.0200 1.389 0.0200 -8Y8 C9 C17 DOUBLE y 1.366 0.0199 1.366 0.0199 -8Y8 C7 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 -8Y8 C10 S29 SINGLE y 1.695 0.0200 1.695 0.0200 -8Y8 C3 C14 SINGLE y 1.386 0.0100 1.386 0.0100 -8Y8 C17 S29 SINGLE y 1.695 0.0200 1.695 0.0200 -8Y8 C17 N24 SINGLE n 1.374 0.0100 1.374 0.0100 -8Y8 C4 C7 SINGLE y 1.382 0.0100 1.382 0.0100 -8Y8 C18 N24 SINGLE n 1.357 0.0146 1.357 0.0146 -8Y8 C4 C14 DOUBLE y 1.386 0.0100 1.386 0.0100 -8Y8 C14 C21 SINGLE n 1.510 0.0100 1.510 0.0100 -8Y8 C18 C21 SINGLE n 1.514 0.0100 1.514 0.0100 -8Y8 C18 O25 DOUBLE n 1.230 0.0104 1.230 0.0104 -8Y8 C2 H1 SINGLE n 1.082 0.0130 0.942 0.0184 -8Y8 C3 H2 SINGLE n 1.082 0.0130 0.943 0.0173 -8Y8 C4 H3 SINGLE n 1.082 0.0130 0.943 0.0173 -8Y8 C5 H4 SINGLE n 1.082 0.0130 0.942 0.0170 -8Y8 C6 H5 SINGLE n 1.082 0.0130 0.940 0.0163 -8Y8 C7 H6 SINGLE n 1.082 0.0130 0.940 0.0163 -8Y8 C8 H7 SINGLE n 1.082 0.0130 0.932 0.0100 -8Y8 C9 H8 SINGLE n 1.082 0.0130 0.942 0.0169 -8Y8 C10 H9 SINGLE n 1.082 0.0130 0.942 0.0200 -8Y8 C19 H10 SINGLE n 1.089 0.0100 0.969 0.0134 -8Y8 C19 H11 SINGLE n 1.089 0.0100 0.969 0.0134 -8Y8 C19 H12 SINGLE n 1.089 0.0100 0.969 0.0134 -8Y8 C20 H13 SINGLE n 1.089 0.0100 0.971 0.0157 -8Y8 C20 H14 SINGLE n 1.089 0.0100 0.971 0.0157 -8Y8 C20 H15 SINGLE n 1.089 0.0100 0.971 0.0157 -8Y8 C21 H16 SINGLE n 1.089 0.0100 0.977 0.0143 -8Y8 C21 H17 SINGLE n 1.089 0.0100 0.977 0.0143 -8Y8 C22 H18 SINGLE n 1.089 0.0100 0.977 0.0100 -8Y8 C22 H19 SINGLE n 1.089 0.0100 0.977 0.0100 -8Y8 N24 H20 SINGLE n 1.016 0.0100 0.878 0.0200 +8Y8 C1 N23 TRIPLE n 1.143 0.0104 1.143 0.0104 +8Y8 C1 C11 SINGLE n 1.443 0.0100 1.443 0.0100 +8Y8 C2 C11 DOUBLE y 1.383 0.0100 1.383 0.0100 +8Y8 C2 C5 SINGLE y 1.374 0.0100 1.374 0.0100 +8Y8 C8 C11 SINGLE y 1.390 0.0100 1.390 0.0100 +8Y8 C5 C15 DOUBLE y 1.390 0.0100 1.390 0.0100 +8Y8 C8 C12 DOUBLE y 1.393 0.0116 1.393 0.0116 +8Y8 O26 S30 DOUBLE n 1.436 0.0100 1.436 0.0100 +8Y8 C19 C22 SINGLE n 1.509 0.0156 1.509 0.0156 +8Y8 C12 C15 SINGLE y 1.404 0.0100 1.404 0.0100 +8Y8 C15 O28 SINGLE n 1.365 0.0100 1.365 0.0100 +8Y8 C12 C13 SINGLE n 1.472 0.0110 1.472 0.0110 +8Y8 C22 S30 SINGLE n 1.788 0.0200 1.788 0.0200 +8Y8 O27 S30 DOUBLE n 1.436 0.0100 1.436 0.0100 +8Y8 C16 S30 SINGLE n 1.759 0.0100 1.759 0.0100 +8Y8 C20 O28 SINGLE n 1.424 0.0142 1.424 0.0142 +8Y8 C6 C16 SINGLE y 1.384 0.0100 1.384 0.0100 +8Y8 C3 C6 DOUBLE y 1.382 0.0100 1.382 0.0100 +8Y8 C9 C13 SINGLE y 1.416 0.0100 1.416 0.0100 +8Y8 C10 C13 DOUBLE y 1.373 0.0100 1.373 0.0100 +8Y8 C9 C17 DOUBLE y 1.374 0.0200 1.374 0.0200 +8Y8 C7 C16 DOUBLE y 1.384 0.0100 1.384 0.0100 +8Y8 C10 S29 SINGLE y 1.712 0.0174 1.712 0.0174 +8Y8 C3 C14 SINGLE y 1.387 0.0116 1.387 0.0116 +8Y8 C17 S29 SINGLE y 1.725 0.0162 1.725 0.0162 +8Y8 C17 N24 SINGLE n 1.385 0.0164 1.385 0.0164 +8Y8 C4 C7 SINGLE y 1.382 0.0100 1.382 0.0100 +8Y8 C18 N24 SINGLE n 1.361 0.0120 1.361 0.0120 +8Y8 C4 C14 DOUBLE y 1.387 0.0116 1.387 0.0116 +8Y8 C14 C21 SINGLE n 1.510 0.0100 1.510 0.0100 +8Y8 C18 C21 SINGLE n 1.520 0.0100 1.520 0.0100 +8Y8 C18 O25 DOUBLE n 1.221 0.0100 1.221 0.0100 +8Y8 C2 H1 SINGLE n 1.085 0.0150 0.942 0.0182 +8Y8 C3 H2 SINGLE n 1.085 0.0150 0.944 0.0143 +8Y8 C4 H3 SINGLE n 1.085 0.0150 0.944 0.0143 +8Y8 C5 H4 SINGLE n 1.085 0.0150 0.942 0.0176 +8Y8 C6 H5 SINGLE n 1.085 0.0150 0.937 0.0168 +8Y8 C7 H6 SINGLE n 1.085 0.0150 0.937 0.0168 +8Y8 C8 H7 SINGLE n 1.085 0.0150 0.937 0.0100 +8Y8 C9 H8 SINGLE n 1.085 0.0150 0.942 0.0186 +8Y8 C10 H9 SINGLE n 1.085 0.0150 0.939 0.0100 +8Y8 C19 H10 SINGLE n 1.092 0.0100 0.976 0.0140 +8Y8 C19 H11 SINGLE n 1.092 0.0100 0.976 0.0140 +8Y8 C19 H12 SINGLE n 1.092 0.0100 0.976 0.0140 +8Y8 C20 H13 SINGLE n 1.092 0.0100 0.971 0.0159 +8Y8 C20 H14 SINGLE n 1.092 0.0100 0.971 0.0159 +8Y8 C20 H15 SINGLE n 1.092 0.0100 0.971 0.0159 +8Y8 C21 H16 SINGLE n 1.092 0.0100 0.980 0.0163 +8Y8 C21 H17 SINGLE n 1.092 0.0100 0.980 0.0163 +8Y8 C22 H18 SINGLE n 1.092 0.0100 0.978 0.0156 +8Y8 C22 H19 SINGLE n 1.092 0.0100 0.978 0.0156 +8Y8 N24 H20 SINGLE n 1.013 0.0120 0.867 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -140,93 +196,94 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8Y8 N23 C1 C11 177.968 1.50 -8Y8 C11 C2 C5 120.375 1.50 -8Y8 C11 C2 H1 120.204 1.50 -8Y8 C5 C2 H1 119.421 1.50 -8Y8 C6 C3 C14 121.241 1.50 -8Y8 C6 C3 H2 119.313 1.50 -8Y8 C14 C3 H2 119.446 1.50 -8Y8 C7 C4 C14 121.241 1.50 -8Y8 C7 C4 H3 119.313 1.50 -8Y8 C14 C4 H3 119.446 1.50 -8Y8 C2 C5 C15 120.192 1.50 -8Y8 C2 C5 H4 119.978 1.50 -8Y8 C15 C5 H4 119.830 1.50 -8Y8 C16 C6 C3 119.287 1.50 -8Y8 C16 C6 H5 120.390 1.50 -8Y8 C3 C6 H5 120.326 1.50 -8Y8 C16 C7 C4 119.287 1.50 -8Y8 C16 C7 H6 120.390 1.50 -8Y8 C4 C7 H6 120.326 1.50 -8Y8 C11 C8 C12 120.318 1.50 -8Y8 C11 C8 H7 119.925 1.50 -8Y8 C12 C8 H7 119.758 1.50 -8Y8 C13 C9 C17 107.331 1.50 -8Y8 C13 C9 H8 125.565 1.50 -8Y8 C17 C9 H8 127.104 1.56 -8Y8 C13 C10 S29 108.545 3.00 -8Y8 C13 C10 H9 128.923 3.00 -8Y8 S29 C10 H9 122.532 3.00 -8Y8 C1 C11 C2 120.315 1.50 -8Y8 C1 C11 C8 120.165 1.50 -8Y8 C2 C11 C8 119.520 1.50 -8Y8 C8 C12 C15 119.127 1.50 -8Y8 C8 C12 C13 119.566 1.50 -8Y8 C15 C12 C13 121.307 1.50 -8Y8 C12 C13 C9 125.272 1.62 -8Y8 C12 C13 C10 127.695 2.56 -8Y8 C9 C13 C10 107.033 1.50 -8Y8 C3 C14 C4 117.900 1.50 -8Y8 C3 C14 C21 121.050 1.50 -8Y8 C4 C14 C21 121.050 1.50 -8Y8 C5 C15 C12 120.468 1.50 -8Y8 C5 C15 O28 123.130 1.56 -8Y8 C12 C15 O28 116.402 1.92 -8Y8 S30 C16 C6 119.481 1.50 -8Y8 S30 C16 C7 119.481 1.50 -8Y8 C6 C16 C7 121.038 1.50 -8Y8 C9 C17 S29 108.545 3.00 -8Y8 C9 C17 N24 129.824 3.00 -8Y8 S29 C17 N24 121.631 3.00 -8Y8 N24 C18 C21 114.956 1.58 -8Y8 N24 C18 O25 123.014 1.50 -8Y8 C21 C18 O25 122.030 1.50 -8Y8 C22 C19 H10 109.469 1.50 -8Y8 C22 C19 H11 109.469 1.50 -8Y8 C22 C19 H12 109.469 1.50 -8Y8 H10 C19 H11 109.451 1.50 -8Y8 H10 C19 H12 109.451 1.50 -8Y8 H11 C19 H12 109.451 1.50 -8Y8 O28 C20 H13 109.428 1.50 -8Y8 O28 C20 H14 109.428 1.50 -8Y8 O28 C20 H15 109.428 1.50 -8Y8 H13 C20 H14 109.509 1.50 -8Y8 H13 C20 H15 109.509 1.50 -8Y8 H14 C20 H15 109.509 1.50 -8Y8 C14 C21 C18 111.650 2.25 -8Y8 C14 C21 H16 109.288 1.50 -8Y8 C14 C21 H17 109.288 1.50 -8Y8 C18 C21 H16 109.007 1.50 -8Y8 C18 C21 H17 109.007 1.50 -8Y8 H16 C21 H17 108.049 1.50 -8Y8 C19 C22 S30 111.256 2.92 -8Y8 C19 C22 H18 109.321 1.50 -8Y8 C19 C22 H19 109.321 1.50 -8Y8 S30 C22 H18 108.132 1.86 -8Y8 S30 C22 H19 108.132 1.86 -8Y8 H18 C22 H19 108.426 1.50 -8Y8 C17 N24 C18 125.152 2.96 -8Y8 C17 N24 H20 116.784 2.55 -8Y8 C18 N24 H20 118.063 2.44 -8Y8 C15 O28 C20 117.877 1.50 -8Y8 C10 S29 C17 108.545 3.00 -8Y8 O26 S30 C22 108.280 1.50 -8Y8 O26 S30 O27 118.453 1.50 -8Y8 O26 S30 C16 108.186 1.50 -8Y8 C22 S30 O27 108.280 1.50 -8Y8 C22 S30 C16 104.781 1.50 -8Y8 O27 S30 C16 108.186 1.50 +8Y8 N23 C1 C11 180.000 3.00 +8Y8 C11 C2 C5 119.980 1.50 +8Y8 C11 C2 H1 120.385 1.50 +8Y8 C5 C2 H1 119.636 1.50 +8Y8 C6 C3 C14 121.266 1.50 +8Y8 C6 C3 H2 119.293 1.50 +8Y8 C14 C3 H2 119.441 1.50 +8Y8 C7 C4 C14 121.266 1.50 +8Y8 C7 C4 H3 119.293 1.50 +8Y8 C14 C4 H3 119.441 1.50 +8Y8 C2 C5 C15 119.758 1.50 +8Y8 C2 C5 H4 120.169 1.50 +8Y8 C15 C5 H4 120.073 1.50 +8Y8 C16 C6 C3 119.239 1.50 +8Y8 C16 C6 H5 120.398 1.50 +8Y8 C3 C6 H5 120.359 1.50 +8Y8 C16 C7 C4 119.239 1.50 +8Y8 C16 C7 H6 120.398 1.50 +8Y8 C4 C7 H6 120.359 1.50 +8Y8 C11 C8 C12 120.659 1.50 +8Y8 C11 C8 H7 119.767 1.50 +8Y8 C12 C8 H7 119.574 1.50 +8Y8 C13 C9 C17 109.244 3.00 +8Y8 C13 C9 H8 125.911 1.74 +8Y8 C17 C9 H8 124.845 1.50 +8Y8 C13 C10 S29 112.178 1.50 +8Y8 C13 C10 H9 124.142 3.00 +8Y8 S29 C10 H9 123.688 2.49 +8Y8 C1 C11 C2 120.512 1.50 +8Y8 C1 C11 C8 120.368 1.50 +8Y8 C2 C11 C8 119.119 1.50 +8Y8 C8 C12 C15 118.435 1.50 +8Y8 C8 C12 C13 120.385 1.66 +8Y8 C15 C12 C13 121.180 1.50 +8Y8 C12 C13 C9 125.856 3.00 +8Y8 C12 C13 C10 123.582 2.85 +8Y8 C9 C13 C10 110.563 1.50 +8Y8 C3 C14 C4 117.959 1.50 +8Y8 C3 C14 C21 121.021 1.50 +8Y8 C4 C14 C21 121.021 1.50 +8Y8 C5 C15 C12 122.049 1.50 +8Y8 C5 C15 O28 122.376 1.50 +8Y8 C12 C15 O28 115.576 3.00 +8Y8 S30 C16 C6 119.481 1.50 +8Y8 S30 C16 C7 119.481 1.50 +8Y8 C6 C16 C7 121.039 1.50 +8Y8 C9 C17 S29 111.987 2.97 +8Y8 C9 C17 N24 127.081 3.00 +8Y8 S29 C17 N24 120.932 1.50 +8Y8 N24 C18 C21 114.702 1.50 +8Y8 N24 C18 O25 122.379 1.50 +8Y8 C21 C18 O25 122.919 1.50 +8Y8 C22 C19 H10 109.463 1.50 +8Y8 C22 C19 H11 109.463 1.50 +8Y8 C22 C19 H12 109.463 1.50 +8Y8 H10 C19 H11 109.433 2.27 +8Y8 H10 C19 H12 109.433 2.27 +8Y8 H11 C19 H12 109.433 2.27 +8Y8 O28 C20 H13 109.437 1.50 +8Y8 O28 C20 H14 109.437 1.50 +8Y8 O28 C20 H15 109.437 1.50 +8Y8 H13 C20 H14 109.501 1.55 +8Y8 H13 C20 H15 109.501 1.55 +8Y8 H14 C20 H15 109.501 1.55 +8Y8 C14 C21 C18 111.684 3.00 +8Y8 C14 C21 H16 109.234 1.50 +8Y8 C14 C21 H17 109.234 1.50 +8Y8 C18 C21 H16 109.229 1.50 +8Y8 C18 C21 H17 109.229 1.50 +8Y8 H16 C21 H17 107.963 1.50 +8Y8 C19 C22 S30 112.945 2.21 +8Y8 C19 C22 H18 109.342 1.50 +8Y8 C19 C22 H19 109.342 1.50 +8Y8 S30 C22 H18 108.327 2.23 +8Y8 S30 C22 H19 108.327 2.23 +8Y8 H18 C22 H19 108.427 1.60 +8Y8 C17 N24 C18 125.514 3.00 +8Y8 C17 N24 H20 115.890 3.00 +8Y8 C18 N24 H20 118.597 2.31 +8Y8 C15 O28 C20 117.888 1.50 +8Y8 C10 S29 C17 96.020 1.50 +8Y8 O26 S30 C22 108.138 2.90 +8Y8 O26 S30 O27 118.485 1.50 +8Y8 O26 S30 C16 108.266 1.50 +8Y8 C22 S30 O27 108.138 2.90 +8Y8 C22 S30 C16 105.135 2.65 +8Y8 O27 S30 C16 108.266 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -237,34 +294,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8Y8 other_tor_1 N23 C1 C11 C2 90.000 10.0 1 -8Y8 sp2_sp2_3 C8 C12 C13 C9 180.000 5.0 2 -8Y8 const_26 C8 C12 C15 O28 180.000 10.0 2 -8Y8 sp2_sp3_8 C3 C14 C21 C18 -90.000 10.0 6 -8Y8 sp2_sp2_1 C5 C15 O28 C20 180.000 5.0 2 -8Y8 sp2_sp3_2 C6 C16 S30 O26 -90.000 10.0 6 -8Y8 sp2_sp2_7 C9 C17 N24 C18 180.000 5.0 2 -8Y8 const_12 N24 C17 S29 C10 180.000 10.0 2 -8Y8 sp2_sp3_14 N24 C18 C21 C14 120.000 10.0 6 -8Y8 sp2_sp2_11 C21 C18 N24 C17 180.000 5.0 2 -8Y8 sp3_sp3_1 H10 C19 C22 S30 180.000 10.0 3 -8Y8 sp3_sp3_20 H13 C20 O28 C15 -60.000 10.0 3 -8Y8 const_15 C1 C11 C2 C5 180.000 10.0 2 -8Y8 const_53 C11 C2 C5 C15 0.000 10.0 2 -8Y8 sp3_sp3_10 C19 C22 S30 O26 180.000 10.0 3 -8Y8 const_63 C21 C14 C3 C6 180.000 10.0 2 -8Y8 const_33 C14 C3 C6 C16 0.000 10.0 2 -8Y8 const_51 C21 C14 C4 C7 180.000 10.0 2 -8Y8 const_45 C14 C4 C7 C16 0.000 10.0 2 -8Y8 const_31 O28 C15 C5 C2 180.000 10.0 2 -8Y8 const_39 S30 C16 C6 C3 180.000 10.0 2 -8Y8 const_43 S30 C16 C7 C4 180.000 10.0 2 -8Y8 const_19 C1 C11 C8 C12 180.000 10.0 2 -8Y8 const_21 C15 C12 C8 C11 0.000 10.0 2 -8Y8 const_sp2_sp2_3 C12 C13 C9 C17 180.000 5.0 2 -8Y8 const_59 N24 C17 C9 C13 180.000 10.0 2 -8Y8 const_sp2_sp2_6 S29 C10 C13 C12 180.000 5.0 2 -8Y8 const_sp2_sp2_9 C13 C10 S29 C17 0.000 5.0 2 +8Y8 sp2_sp2_1 C8 C12 C13 C9 180.000 5.0 2 +8Y8 const_0 C8 C12 C15 O28 180.000 0.0 1 +8Y8 sp2_sp3_1 C3 C14 C21 C18 -90.000 20.0 6 +8Y8 sp2_sp2_2 C5 C15 O28 C20 180.000 5.0 2 +8Y8 sp2_sp3_2 C6 C16 S30 O26 -90.000 20.0 6 +8Y8 sp2_sp2_3 C9 C17 N24 C18 180.000 5.0 2 +8Y8 const_1 N24 C17 S29 C10 180.000 0.0 1 +8Y8 sp2_sp3_3 N24 C18 C21 C14 120.000 20.0 6 +8Y8 sp2_sp2_4 C21 C18 N24 C17 180.000 5.0 2 +8Y8 sp3_sp3_1 H10 C19 C22 S30 180.000 10.0 3 +8Y8 sp2_sp3_4 H13 C20 O28 C15 -60.000 20.0 3 +8Y8 const_2 C1 C11 C2 C5 180.000 0.0 1 +8Y8 const_3 C11 C2 C5 C15 0.000 0.0 1 +8Y8 sp3_sp3_2 C19 C22 S30 O26 180.000 10.0 3 +8Y8 const_4 C21 C14 C3 C6 180.000 0.0 1 +8Y8 const_5 C14 C3 C6 C16 0.000 0.0 1 +8Y8 const_6 C21 C14 C4 C7 180.000 0.0 1 +8Y8 const_7 C14 C4 C7 C16 0.000 0.0 1 +8Y8 const_8 O28 C15 C5 C2 180.000 0.0 1 +8Y8 const_9 S30 C16 C6 C3 180.000 0.0 1 +8Y8 const_10 S30 C16 C7 C4 180.000 0.0 1 +8Y8 const_11 C1 C11 C8 C12 180.000 0.0 1 +8Y8 const_12 C15 C12 C8 C11 0.000 0.0 1 +8Y8 const_13 C12 C13 C9 C17 180.000 0.0 1 +8Y8 const_14 N24 C17 C9 C13 180.000 0.0 1 +8Y8 const_15 S29 C10 C13 C12 180.000 0.0 1 +8Y8 const_16 C13 C10 S29 C17 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -273,71 +330,97 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8Y8 chir_1 S30 O26 O27 C16 both +8Y8 chir_1 S30 O26 O27 C16 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8Y8 plan-1 C1 0.020 -8Y8 plan-1 C11 0.020 -8Y8 plan-1 C12 0.020 -8Y8 plan-1 C13 0.020 -8Y8 plan-1 C15 0.020 -8Y8 plan-1 C2 0.020 -8Y8 plan-1 C5 0.020 -8Y8 plan-1 C8 0.020 -8Y8 plan-1 H1 0.020 -8Y8 plan-1 H4 0.020 -8Y8 plan-1 H7 0.020 -8Y8 plan-1 O28 0.020 -8Y8 plan-2 C10 0.020 -8Y8 plan-2 C12 0.020 -8Y8 plan-2 C13 0.020 -8Y8 plan-2 C17 0.020 -8Y8 plan-2 C9 0.020 -8Y8 plan-2 H8 0.020 -8Y8 plan-2 H9 0.020 -8Y8 plan-2 N24 0.020 -8Y8 plan-2 S29 0.020 -8Y8 plan-3 C14 0.020 -8Y8 plan-3 C16 0.020 -8Y8 plan-3 C21 0.020 -8Y8 plan-3 C3 0.020 -8Y8 plan-3 C4 0.020 -8Y8 plan-3 C6 0.020 -8Y8 plan-3 C7 0.020 -8Y8 plan-3 H2 0.020 -8Y8 plan-3 H3 0.020 -8Y8 plan-3 H5 0.020 -8Y8 plan-3 H6 0.020 -8Y8 plan-3 S30 0.020 -8Y8 plan-4 C18 0.020 -8Y8 plan-4 C21 0.020 -8Y8 plan-4 N24 0.020 -8Y8 plan-4 O25 0.020 -8Y8 plan-5 C17 0.020 -8Y8 plan-5 C18 0.020 -8Y8 plan-5 H20 0.020 -8Y8 plan-5 N24 0.020 +8Y8 plan-1 C1 0.020 +8Y8 plan-1 C11 0.020 +8Y8 plan-1 C12 0.020 +8Y8 plan-1 C13 0.020 +8Y8 plan-1 C15 0.020 +8Y8 plan-1 C2 0.020 +8Y8 plan-1 C5 0.020 +8Y8 plan-1 C8 0.020 +8Y8 plan-1 H1 0.020 +8Y8 plan-1 H4 0.020 +8Y8 plan-1 H7 0.020 +8Y8 plan-1 O28 0.020 +8Y8 plan-2 C10 0.020 +8Y8 plan-2 C12 0.020 +8Y8 plan-2 C13 0.020 +8Y8 plan-2 C17 0.020 +8Y8 plan-2 C9 0.020 +8Y8 plan-2 H8 0.020 +8Y8 plan-2 H9 0.020 +8Y8 plan-2 N24 0.020 +8Y8 plan-2 S29 0.020 +8Y8 plan-3 C14 0.020 +8Y8 plan-3 C16 0.020 +8Y8 plan-3 C21 0.020 +8Y8 plan-3 C3 0.020 +8Y8 plan-3 C4 0.020 +8Y8 plan-3 C6 0.020 +8Y8 plan-3 C7 0.020 +8Y8 plan-3 H2 0.020 +8Y8 plan-3 H3 0.020 +8Y8 plan-3 H5 0.020 +8Y8 plan-3 H6 0.020 +8Y8 plan-3 S30 0.020 +8Y8 plan-4 C18 0.020 +8Y8 plan-4 C21 0.020 +8Y8 plan-4 N24 0.020 +8Y8 plan-4 O25 0.020 +8Y8 plan-5 C17 0.020 +8Y8 plan-5 C18 0.020 +8Y8 plan-5 H20 0.020 +8Y8 plan-5 N24 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8Y8 ring-1 C2 YES +8Y8 ring-1 C5 YES +8Y8 ring-1 C8 YES +8Y8 ring-1 C11 YES +8Y8 ring-1 C12 YES +8Y8 ring-1 C15 YES +8Y8 ring-2 C9 YES +8Y8 ring-2 C10 YES +8Y8 ring-2 C13 YES +8Y8 ring-2 C17 YES +8Y8 ring-2 S29 YES +8Y8 ring-3 C3 YES +8Y8 ring-3 C4 YES +8Y8 ring-3 C6 YES +8Y8 ring-3 C7 YES +8Y8 ring-3 C14 YES +8Y8 ring-3 C16 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8Y8 InChI InChI 1.03 InChI=1S/C22H20N2O4S2/c1-3-30(26,27)18-7-4-15(5-8-18)11-21(25)24-22-12-17(14-29-22)19-10-16(13-23)6-9-20(19)28-2/h4-10,12,14H,3,11H2,1-2H3,(H,24,25) -8Y8 InChIKey InChI 1.03 QMPAKLUOYZNDSW-UHFFFAOYSA-N -8Y8 SMILES_CANONICAL CACTVS 3.385 CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cc(ccc3OC)C#N)cc1 -8Y8 SMILES CACTVS 3.385 CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cc(ccc3OC)C#N)cc1 -8Y8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(cs2)c3cc(ccc3OC)C#N -8Y8 SMILES "OpenEye OEToolkits" 2.0.6 CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(cs2)c3cc(ccc3OC)C#N +8Y8 InChI InChI 1.03 "InChI=1S/C22H20N2O4S2/c1-3-30(26,27)18-7-4-15(5-8-18)11-21(25)24-22-12-17(14-29-22)19-10-16(13-23)6-9-20(19)28-2/h4-10,12,14H,3,11H2,1-2H3,(H,24,25)" +8Y8 InChIKey InChI 1.03 QMPAKLUOYZNDSW-UHFFFAOYSA-N +8Y8 SMILES_CANONICAL CACTVS 3.385 "CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cc(ccc3OC)C#N)cc1" +8Y8 SMILES CACTVS 3.385 "CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cc(ccc3OC)C#N)cc1" +8Y8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(cs2)c3cc(ccc3OC)C#N" +8Y8 SMILES "OpenEye OEToolkits" 2.0.6 "CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(cs2)c3cc(ccc3OC)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8Y8 acedrg 243 "dictionary generator" -8Y8 acedrg_database 11 "data source" -8Y8 rdkit 2017.03.2 "Chemoinformatics tool" -8Y8 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8Y8 acedrg 326 "dictionary generator" +8Y8 acedrg_database 12 "data source" +8Y8 rdkit 2023.03.3 "Chemoinformatics tool" +8Y8 servalcat 0.4.120 'optimization tool' diff --git a/8/8YC.cif b/8/8YC.cif index 5cbc7c6d8..b8eb73ef1 100644 --- a/8/8YC.cif +++ b/8/8YC.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,110 +7,157 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8YC 8YC (2S,5R)-1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]ethanoyl]pyrrolidine-2,5-dicarbonitrile NON-POLYMER 40 20 . -# +8YC 8YC "(2S,5R)-1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]ethanoyl]pyrrolidine-2,5-dicarbonitrile" NON-POLYMER 40 20 . + data_comp_8YC -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8YC O1 O O 0 23.810 9.118 25.104 -8YC C5 C C 0 24.988 9.414 24.906 -8YC N1 N NR5 0 25.588 10.389 25.640 -8YC C1 C CH1 0 27.010 10.717 25.638 -8YC C6 C CSP 0 27.354 11.693 24.593 -8YC N2 N NSP 0 27.617 12.417 23.740 -8YC C3 C CH2 0 27.208 11.261 27.044 -8YC C4 C CH2 0 25.928 12.071 27.272 -8YC C2 C CH1 0 24.848 11.271 26.546 -8YC C7 C CSP 0 23.906 12.145 25.829 -8YC N3 N NSP 0 23.119 12.769 25.269 -8YC C8 C CH2 0 25.781 8.663 23.862 -8YC N4 N NT1 0 24.960 7.951 22.887 -8YC C9 C CT 0 24.700 8.536 21.561 -8YC C14 C CH2 0 23.914 9.840 21.730 -8YC O2 O OH1 0 24.738 10.956 22.038 -8YC C10 C CH2 0 23.901 7.545 20.687 -8YC C11 C CH2 0 24.229 7.892 19.238 -8YC C12 C CH2 0 25.507 8.706 19.272 -8YC C13 C CH2 0 25.980 8.657 20.712 -8YC H1 H H 0 27.564 9.903 25.527 -8YC H2 H H 0 28.010 11.840 27.097 -8YC H3 H H 0 27.289 10.529 27.705 -8YC H4 H H 0 26.017 12.981 26.893 -8YC H5 H H 0 25.726 12.144 28.238 -8YC H6 H H 0 24.338 10.739 27.209 -8YC H9 H H 0 26.353 8.021 24.314 -8YC H10 H H 0 26.358 9.287 23.396 -8YC H11 H H 0 25.246 7.115 22.847 -8YC H13 H H 0 23.258 9.723 22.450 -8YC H14 H H 0 23.421 10.031 20.904 -8YC H15 H H 0 24.257 11.567 22.377 -8YC H16 H H 0 24.159 6.628 20.882 -8YC H17 H H 0 22.947 7.635 20.852 -8YC H18 H H 0 23.495 8.418 18.831 -8YC H19 H H 0 24.357 7.069 18.702 -8YC H20 H H 0 25.334 9.639 18.992 -8YC H21 H H 0 26.186 8.315 18.666 -8YC H22 H H 0 26.558 7.887 20.855 -8YC H23 H H 0 26.480 9.459 20.939 +8YC O1 O1 O O 0 0.539 2.305 0.820 +8YC C5 C1 C C 0 1.013 1.192 0.551 +8YC N1 N1 N NH0 0 2.401 1.008 0.596 +8YC C1 C2 C CH1 0 3.324 2.123 0.816 +8YC C6 C3 C CSP 0 3.594 2.345 2.251 +8YC N2 N2 N NSP 0 3.804 2.517 3.368 +8YC C3 C4 C CH2 0 4.578 1.680 0.070 +8YC C4 C5 C CH2 0 4.625 0.177 0.286 +8YC C2 C6 C CH1 0 3.162 -0.243 0.461 +8YC C7 C7 C CSP 0 3.010 -1.083 1.664 +8YC N3 N3 N NSP 0 2.891 -1.739 2.600 +8YC C8 C8 C CH2 0 0.082 0.038 0.204 +8YC N4 N4 N N31 0 -1.314 0.402 -0.065 +8YC C9 C9 C CT 0 -2.328 -0.478 -0.768 +8YC C14 C10 C CH2 0 -1.880 -0.787 -2.208 +8YC O2 O2 O OH1 0 -1.518 0.392 -2.922 +8YC C10 C11 C CH2 0 -2.610 -1.790 0.040 +8YC C11 C12 C CH2 0 -4.089 -1.880 0.370 +8YC C12 C13 C CH2 0 -4.794 -0.752 -0.387 +8YC C13 C14 C CH2 0 -3.717 0.244 -0.782 +8YC H1 H1 H H 0 2.999 2.973 0.433 +8YC H2 H2 H H 0 5.387 2.115 0.440 +8YC H3 H3 H H 0 4.512 1.895 -0.895 +8YC H4 H4 H H 0 5.029 -0.276 -0.496 +8YC H5 H5 H H 0 5.161 -0.044 1.089 +8YC H6 H6 H H 0 2.881 -0.777 -0.321 +8YC H9 H9 H H 0 0.442 -0.420 -0.577 +8YC H10 H10 H H 0 0.098 -0.596 0.946 +8YC H11 H11 H H 0 -1.636 0.711 0.695 +8YC H13 H13 H H 0 -2.603 -1.247 -2.685 +8YC H14 H14 H H 0 -1.113 -1.397 -2.185 +8YC H15 H15 H H 0 -1.274 0.198 -3.709 +8YC H16 H16 H H 0 -2.338 -2.573 -0.475 +8YC H17 H17 H H 0 -2.094 -1.790 0.867 +8YC H18 H18 H H 0 -4.451 -2.759 0.092 +8YC H19 H19 H H 0 -4.231 -1.782 1.345 +8YC H20 H20 H H 0 -5.470 -0.319 0.192 +8YC H21 H21 H H 0 -5.251 -1.107 -1.190 +8YC H22 H22 H H 0 -3.714 0.993 -0.157 +8YC H23 H23 H H 0 -3.908 0.604 -1.668 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8YC O1 O(CN[5]C) +8YC C5 C(N[5]C[5]2)(CHHN)(O) +8YC N1 N[5](C[5]C[5]CH)2(CCO){4|H<1>} +8YC C1 C[5](C[5]C[5]HH)(N[5]C[5]C)(CN)(H){1|C<2>,3|H<1>} +8YC C6 C(C[5]C[5]N[5]H)(N) +8YC N2 N(CC[5]) +8YC C3 C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<2>,1|C<3>,1|H<1>} +8YC C4 C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<2>,1|C<3>,1|H<1>} +8YC C2 C[5](C[5]C[5]HH)(N[5]C[5]C)(CN)(H){1|C<2>,3|H<1>} +8YC C7 C(C[5]C[5]N[5]H)(N) +8YC N3 N(CC[5]) +8YC C8 C(CN[5]O)(NC[5]H)(H)2 +8YC N4 N(C[5]C[5]2C)(CCHH)(H) +8YC C9 C[5](C[5]C[5]HH)2(CHHO)(NCH){4|H<1>} +8YC C14 C(C[5]C[5]2N)(OH)(H)2 +8YC O2 O(CC[5]HH)(H) +8YC C10 C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2{4|H<1>} +8YC C11 C[5](C[5]C[5]HH)2(H)2{1|C<4>,1|N<3>,2|H<1>} +8YC C12 C[5](C[5]C[5]HH)2(H)2{1|C<4>,1|N<3>,2|H<1>} +8YC C13 C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2{4|H<1>} +8YC H1 H(C[5]C[5]N[5]C) +8YC H2 H(C[5]C[5]2H) +8YC H3 H(C[5]C[5]2H) +8YC H4 H(C[5]C[5]2H) +8YC H5 H(C[5]C[5]2H) +8YC H6 H(C[5]C[5]N[5]C) +8YC H9 H(CCHN) +8YC H10 H(CCHN) +8YC H11 H(NC[5]C) +8YC H13 H(CC[5]HO) +8YC H14 H(CC[5]HO) +8YC H15 H(OC) +8YC H16 H(C[5]C[5]2H) +8YC H17 H(C[5]C[5]2H) +8YC H18 H(C[5]C[5]2H) +8YC H19 H(C[5]C[5]2H) +8YC H20 H(C[5]C[5]2H) +8YC H21 H(C[5]C[5]2H) +8YC H22 H(C[5]C[5]2H) +8YC H23 H(C[5]C[5]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8YC C11 C12 SINGLE n 1.512 0.0200 1.512 0.0200 -8YC C12 C13 SINGLE n 1.519 0.0200 1.519 0.0200 -8YC C10 C11 SINGLE n 1.519 0.0200 1.519 0.0200 -8YC C9 C13 SINGLE n 1.540 0.0147 1.540 0.0147 -8YC C9 C10 SINGLE n 1.540 0.0147 1.540 0.0147 -8YC C9 C14 SINGLE n 1.527 0.0100 1.527 0.0100 -8YC N4 C9 SINGLE n 1.462 0.0146 1.462 0.0146 -8YC C14 O2 SINGLE n 1.420 0.0125 1.420 0.0125 -8YC C8 N4 SINGLE n 1.455 0.0100 1.455 0.0100 -8YC C5 C8 SINGLE n 1.501 0.0161 1.501 0.0161 -8YC C6 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -8YC C1 C6 SINGLE n 1.470 0.0108 1.470 0.0108 -8YC O1 C5 DOUBLE n 1.227 0.0149 1.227 0.0149 -8YC C5 N1 SINGLE n 1.346 0.0136 1.346 0.0136 -8YC C7 N3 TRIPLE n 1.149 0.0200 1.149 0.0200 -8YC N1 C1 SINGLE n 1.457 0.0141 1.457 0.0141 -8YC N1 C2 SINGLE n 1.457 0.0141 1.457 0.0141 -8YC C1 C3 SINGLE n 1.523 0.0107 1.523 0.0107 -8YC C2 C7 SINGLE n 1.470 0.0108 1.470 0.0108 -8YC C4 C2 SINGLE n 1.523 0.0107 1.523 0.0107 -8YC C3 C4 SINGLE n 1.532 0.0165 1.532 0.0165 -8YC C1 H1 SINGLE n 1.089 0.0100 0.991 0.0142 -8YC C3 H2 SINGLE n 1.089 0.0100 0.990 0.0100 -8YC C3 H3 SINGLE n 1.089 0.0100 0.990 0.0100 -8YC C4 H4 SINGLE n 1.089 0.0100 0.990 0.0100 -8YC C4 H5 SINGLE n 1.089 0.0100 0.990 0.0100 -8YC C2 H6 SINGLE n 1.089 0.0100 0.991 0.0142 -8YC C8 H9 SINGLE n 1.089 0.0100 0.971 0.0200 -8YC C8 H10 SINGLE n 1.089 0.0100 0.971 0.0200 -8YC N4 H11 SINGLE n 1.036 0.0160 0.882 0.0200 -8YC C14 H13 SINGLE n 1.089 0.0100 0.981 0.0200 -8YC C14 H14 SINGLE n 1.089 0.0100 0.981 0.0200 -8YC O2 H15 SINGLE n 0.970 0.0120 0.848 0.0200 -8YC C10 H16 SINGLE n 1.089 0.0100 0.973 0.0100 -8YC C10 H17 SINGLE n 1.089 0.0100 0.973 0.0100 -8YC C11 H18 SINGLE n 1.089 0.0100 0.990 0.0100 -8YC C11 H19 SINGLE n 1.089 0.0100 0.990 0.0100 -8YC C12 H20 SINGLE n 1.089 0.0100 0.990 0.0100 -8YC C12 H21 SINGLE n 1.089 0.0100 0.990 0.0100 -8YC C13 H22 SINGLE n 1.089 0.0100 0.973 0.0100 -8YC C13 H23 SINGLE n 1.089 0.0100 0.973 0.0100 +8YC C11 C12 SINGLE n 1.535 0.0134 1.535 0.0134 +8YC C12 C13 SINGLE n 1.520 0.0200 1.520 0.0200 +8YC C10 C11 SINGLE n 1.520 0.0200 1.520 0.0200 +8YC C9 C13 SINGLE n 1.546 0.0142 1.546 0.0142 +8YC C9 C10 SINGLE n 1.546 0.0142 1.546 0.0142 +8YC C9 C14 SINGLE n 1.528 0.0100 1.528 0.0100 +8YC N4 C9 SINGLE n 1.479 0.0163 1.479 0.0163 +8YC C14 O2 SINGLE n 1.424 0.0100 1.424 0.0100 +8YC C8 N4 SINGLE n 1.459 0.0103 1.459 0.0103 +8YC C5 C8 SINGLE n 1.517 0.0100 1.517 0.0100 +8YC C6 N2 TRIPLE n 1.149 0.0190 1.149 0.0190 +8YC C1 C6 SINGLE n 1.473 0.0100 1.473 0.0100 +8YC O1 C5 DOUBLE n 1.232 0.0162 1.232 0.0162 +8YC C5 N1 SINGLE n 1.353 0.0179 1.353 0.0179 +8YC C7 N3 TRIPLE n 1.149 0.0190 1.149 0.0190 +8YC N1 C1 SINGLE n 1.457 0.0112 1.457 0.0112 +8YC N1 C2 SINGLE n 1.457 0.0112 1.457 0.0112 +8YC C1 C3 SINGLE n 1.525 0.0127 1.525 0.0127 +8YC C2 C7 SINGLE n 1.473 0.0100 1.473 0.0100 +8YC C4 C2 SINGLE n 1.525 0.0127 1.525 0.0127 +8YC C3 C4 SINGLE n 1.520 0.0111 1.520 0.0111 +8YC C1 H1 SINGLE n 1.092 0.0100 0.987 0.0135 +8YC C3 H2 SINGLE n 1.092 0.0100 0.990 0.0100 +8YC C3 H3 SINGLE n 1.092 0.0100 0.990 0.0100 +8YC C4 H4 SINGLE n 1.092 0.0100 0.990 0.0100 +8YC C4 H5 SINGLE n 1.092 0.0100 0.990 0.0100 +8YC C2 H6 SINGLE n 1.092 0.0100 0.987 0.0135 +8YC C8 H9 SINGLE n 1.092 0.0100 0.976 0.0135 +8YC C8 H10 SINGLE n 1.092 0.0100 0.976 0.0135 +8YC N4 H11 SINGLE n 1.018 0.0520 0.874 0.0200 +8YC C14 H13 SINGLE n 1.092 0.0100 0.980 0.0102 +8YC C14 H14 SINGLE n 1.092 0.0100 0.980 0.0102 +8YC O2 H15 SINGLE n 0.972 0.0180 0.846 0.0200 +8YC C10 H16 SINGLE n 1.092 0.0100 0.975 0.0100 +8YC C10 H17 SINGLE n 1.092 0.0100 0.975 0.0100 +8YC C11 H18 SINGLE n 1.092 0.0100 0.990 0.0100 +8YC C11 H19 SINGLE n 1.092 0.0100 0.990 0.0100 +8YC C12 H20 SINGLE n 1.092 0.0100 0.990 0.0100 +8YC C12 H21 SINGLE n 1.092 0.0100 0.990 0.0100 +8YC C13 H22 SINGLE n 1.092 0.0100 0.975 0.0100 +8YC C13 H23 SINGLE n 1.092 0.0100 0.975 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -119,84 +165,85 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8YC C8 C5 O1 120.730 1.50 -8YC C8 C5 N1 118.311 1.83 -8YC O1 C5 N1 120.959 1.54 -8YC C5 N1 C1 123.642 3.00 -8YC C5 N1 C2 123.642 3.00 -8YC C1 N1 C2 112.717 1.77 -8YC C6 C1 N1 111.581 1.50 -8YC C6 C1 C3 111.690 2.21 -8YC C6 C1 H1 107.056 3.00 -8YC N1 C1 C3 102.542 1.50 -8YC N1 C1 H1 110.164 1.50 -8YC C3 C1 H1 108.819 1.50 -8YC N2 C6 C1 177.846 1.50 -8YC C1 C3 C4 102.527 1.50 -8YC C1 C3 H2 111.011 1.50 -8YC C1 C3 H3 111.011 1.50 -8YC C4 C3 H2 110.811 1.50 -8YC C4 C3 H3 110.811 1.50 -8YC H2 C3 H3 108.922 1.50 -8YC C2 C4 C3 102.527 1.50 -8YC C2 C4 H4 111.011 1.50 -8YC C2 C4 H5 111.011 1.50 -8YC C3 C4 H4 110.811 1.50 -8YC C3 C4 H5 110.811 1.50 -8YC H4 C4 H5 108.922 1.50 -8YC N1 C2 C7 111.581 1.50 -8YC N1 C2 C4 102.542 1.50 -8YC N1 C2 H6 110.164 1.50 -8YC C7 C2 C4 111.690 2.21 -8YC C7 C2 H6 107.056 3.00 -8YC C4 C2 H6 108.819 1.50 -8YC N3 C7 C2 177.846 1.50 -8YC N4 C8 C5 114.120 1.50 -8YC N4 C8 H9 109.040 1.50 -8YC N4 C8 H10 109.040 1.50 -8YC C5 C8 H9 109.078 1.50 -8YC C5 C8 H10 109.078 1.50 -8YC H9 C8 H10 107.908 1.50 -8YC C9 N4 C8 114.793 2.66 -8YC C9 N4 H11 113.194 3.00 -8YC C8 N4 H11 109.185 3.00 -8YC C13 C9 C10 104.443 2.26 -8YC C13 C9 C14 113.745 2.48 -8YC C13 C9 N4 113.888 3.00 -8YC C10 C9 C14 113.745 2.48 -8YC C10 C9 N4 113.888 3.00 -8YC C14 C9 N4 109.661 2.31 -8YC C9 C14 O2 109.648 2.81 -8YC C9 C14 H13 109.360 1.50 -8YC C9 C14 H14 109.360 1.50 -8YC O2 C14 H13 109.269 1.50 -8YC O2 C14 H14 109.269 1.50 -8YC H13 C14 H14 108.335 1.56 -8YC C14 O2 H15 108.898 3.00 -8YC C11 C10 C9 106.191 1.50 -8YC C11 C10 H16 110.839 1.50 -8YC C11 C10 H17 110.839 1.50 -8YC C9 C10 H16 110.815 1.50 -8YC C9 C10 H17 110.815 1.50 -8YC H16 C10 H17 108.567 1.50 -8YC C12 C11 C10 105.475 1.91 -8YC C12 C11 H18 110.679 1.50 -8YC C12 C11 H19 110.679 1.50 -8YC C10 C11 H18 110.839 1.50 -8YC C10 C11 H19 110.839 1.50 -8YC H18 C11 H19 108.634 1.62 -8YC C11 C12 C13 105.475 1.91 -8YC C11 C12 H20 110.679 1.50 -8YC C11 C12 H21 110.679 1.50 -8YC C13 C12 H20 110.839 1.50 -8YC C13 C12 H21 110.839 1.50 -8YC H20 C12 H21 108.634 1.62 -8YC C12 C13 C9 106.191 1.50 -8YC C12 C13 H22 110.839 1.50 -8YC C12 C13 H23 110.839 1.50 -8YC C9 C13 H22 110.815 1.50 -8YC C9 C13 H23 110.815 1.50 -8YC H22 C13 H23 108.567 1.50 +8YC C8 C5 O1 122.379 1.50 +8YC C8 C5 N1 116.652 2.87 +8YC O1 C5 N1 120.969 2.36 +8YC C5 N1 C1 123.826 3.00 +8YC C5 N1 C2 123.826 3.00 +8YC C1 N1 C2 112.347 3.00 +8YC C6 C1 N1 110.765 1.90 +8YC C6 C1 C3 110.522 1.50 +8YC C6 C1 H1 108.013 3.00 +8YC N1 C1 C3 102.837 1.50 +8YC N1 C1 H1 111.694 3.00 +8YC C3 C1 H1 109.651 1.50 +8YC N2 C6 C1 180.000 3.00 +8YC C1 C3 C4 102.741 1.50 +8YC C1 C3 H2 110.966 1.50 +8YC C1 C3 H3 110.966 1.50 +8YC C4 C3 H2 110.810 1.50 +8YC C4 C3 H3 110.810 1.50 +8YC H2 C3 H3 108.880 2.25 +8YC C2 C4 C3 102.741 1.50 +8YC C2 C4 H4 110.966 1.50 +8YC C2 C4 H5 110.966 1.50 +8YC C3 C4 H4 110.810 1.50 +8YC C3 C4 H5 110.810 1.50 +8YC H4 C4 H5 108.880 2.25 +8YC N1 C2 C7 110.765 1.90 +8YC N1 C2 C4 102.837 1.50 +8YC N1 C2 H6 111.694 3.00 +8YC C7 C2 C4 110.522 1.50 +8YC C7 C2 H6 108.013 3.00 +8YC C4 C2 H6 109.651 1.50 +8YC N3 C7 C2 180.000 3.00 +8YC N4 C8 C5 113.416 3.00 +8YC N4 C8 H9 109.064 1.50 +8YC N4 C8 H10 109.064 1.50 +8YC C5 C8 H9 108.613 1.50 +8YC C5 C8 H10 108.613 1.50 +8YC H9 C8 H10 107.945 1.84 +8YC C9 N4 C8 114.789 3.00 +8YC C9 N4 H11 110.694 3.00 +8YC C8 N4 H11 111.099 3.00 +8YC C13 C9 C10 104.087 2.00 +8YC C13 C9 C14 111.025 3.00 +8YC C13 C9 N4 111.162 3.00 +8YC C10 C9 C14 111.025 3.00 +8YC C10 C9 N4 111.162 3.00 +8YC C14 C9 N4 109.143 3.00 +8YC C9 C14 O2 110.764 3.00 +8YC C9 C14 H13 109.228 1.50 +8YC C9 C14 H14 109.228 1.50 +8YC O2 C14 H13 109.588 1.50 +8YC O2 C14 H14 109.588 1.50 +8YC H13 C14 H14 108.361 2.31 +8YC C14 O2 H15 110.455 3.00 +8YC C11 C10 C9 106.963 3.00 +8YC C11 C10 H16 110.975 1.50 +8YC C11 C10 H17 110.975 1.50 +8YC C9 C10 H16 110.703 1.50 +8YC C9 C10 H17 110.703 1.50 +8YC H16 C10 H17 108.736 1.50 +8YC C12 C11 C10 105.779 3.00 +8YC C12 C11 H18 110.565 1.50 +8YC C12 C11 H19 110.565 1.50 +8YC C10 C11 H18 110.668 1.50 +8YC C10 C11 H19 110.668 1.50 +8YC H18 C11 H19 108.604 1.88 +8YC C11 C12 C13 105.779 3.00 +8YC C11 C12 H20 110.565 1.50 +8YC C11 C12 H21 110.565 1.50 +8YC C13 C12 H20 110.668 1.50 +8YC C13 C12 H21 110.668 1.50 +8YC H20 C12 H21 108.604 1.88 +8YC C12 C13 C9 106.963 3.00 +8YC C12 C13 H22 110.975 1.50 +8YC C12 C13 H23 110.975 1.50 +8YC C9 C13 H22 110.703 1.50 +8YC C9 C13 H23 110.703 1.50 +8YC H22 C13 H23 108.736 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -207,22 +254,23 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8YC sp3_sp3_91 C5 C8 N4 C9 180.000 10.0 3 -8YC sp3_sp3_85 C14 C9 N4 C8 180.000 10.0 3 -8YC sp3_sp3_73 O2 C14 C9 N4 180.000 10.0 3 -8YC sp3_sp3_66 C11 C10 C9 C14 60.000 10.0 3 -8YC sp3_sp3_2 C12 C13 C9 C14 180.000 10.0 3 -8YC sp3_sp3_88 C9 C14 O2 H15 180.000 10.0 3 -8YC sp3_sp3_28 C9 C10 C11 C12 -60.000 10.0 3 -8YC sp3_sp3_19 C10 C11 C12 C13 60.000 10.0 3 -8YC sp3_sp3_10 C11 C12 C13 C9 -60.000 10.0 3 -8YC sp2_sp3_8 O1 C5 C8 N4 120.000 10.0 6 -8YC sp2_sp2_1 C8 C5 N1 C1 180.000 5.0 2 -8YC sp2_sp3_5 C5 N1 C1 C6 -60.000 10.0 6 -8YC sp2_sp3_17 C5 N1 C2 C7 -60.000 10.0 6 -8YC sp3_sp3_40 C6 C1 C3 C4 180.000 10.0 3 -8YC sp3_sp3_46 C1 C3 C4 C2 60.000 10.0 3 -8YC sp3_sp3_58 C7 C2 C4 C3 180.000 10.0 3 +8YC sp3_sp3_1 C5 C8 N4 C9 180.000 10.0 3 +8YC sp3_sp3_2 C14 C9 N4 C8 180.000 10.0 3 +8YC sp3_sp3_3 O2 C14 C9 N4 180.000 10.0 3 +8YC sp3_sp3_4 C11 C10 C9 C14 60.000 10.0 3 +8YC sp3_sp3_5 C12 C13 C9 C14 180.000 10.0 3 +8YC sp3_sp3_6 C9 C14 O2 H15 180.000 10.0 3 +8YC sp3_sp3_7 C9 C10 C11 C12 -60.000 10.0 3 +8YC sp3_sp3_8 C10 C11 C12 C13 60.000 10.0 3 +8YC sp3_sp3_9 C11 C12 C13 C9 -60.000 10.0 3 +8YC sp2_sp3_1 O1 C5 C8 N4 120.000 20.0 6 +8YC sp2_sp2_1 C8 C5 N1 C1 180.000 5.0 2 +8YC sp2_sp3_2 C5 N1 C1 C6 -60.000 20.0 6 +8YC sp2_sp3_3 C5 N1 C2 C7 -60.000 20.0 6 +8YC sp3_sp3_10 C6 C1 C3 C4 180.000 10.0 3 +8YC sp3_sp3_11 C1 C3 C4 C2 60.000 10.0 3 +8YC sp3_sp3_12 C7 C2 C4 C3 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -231,41 +279,60 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8YC chir_1 C1 N1 C6 C3 negative -8YC chir_2 C2 N1 C7 C4 positive -8YC chir_3 C9 N4 C14 C13 both -8YC chir_4 N4 C9 C8 H11 both +8YC chir_1 C1 N1 C6 C3 negative +8YC chir_2 C2 N1 C7 C4 positive +8YC chir_3 C9 N4 C14 C13 both +8YC chir_4 N4 C9 C8 H11 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8YC plan-1 C5 0.020 -8YC plan-1 C8 0.020 -8YC plan-1 N1 0.020 -8YC plan-1 O1 0.020 -8YC plan-2 C1 0.020 -8YC plan-2 C2 0.020 -8YC plan-2 C5 0.020 -8YC plan-2 N1 0.020 +8YC plan-1 C5 0.020 +8YC plan-1 C8 0.020 +8YC plan-1 N1 0.020 +8YC plan-1 O1 0.020 +8YC plan-2 C1 0.020 +8YC plan-2 C2 0.020 +8YC plan-2 C5 0.020 +8YC plan-2 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8YC ring-1 C9 NO +8YC ring-1 C10 NO +8YC ring-1 C11 NO +8YC ring-1 C12 NO +8YC ring-1 C13 NO +8YC ring-2 N1 NO +8YC ring-2 C1 NO +8YC ring-2 C3 NO +8YC ring-2 C4 NO +8YC ring-2 C2 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8YC InChI InChI 1.03 InChI=1S/C14H20N4O2/c15-7-11-3-4-12(8-16)18(11)13(20)9-17-14(10-19)5-1-2-6-14/h11-12,17,19H,1-6,9-10H2/t11-,12+ -8YC InChIKey InChI 1.03 VZOVKVCGZDERPK-TXEJJXNPSA-N -8YC SMILES_CANONICAL CACTVS 3.385 OCC1(CCCC1)NCC(=O)N2[C@H](CC[C@H]2C#N)C#N -8YC SMILES CACTVS 3.385 OCC1(CCCC1)NCC(=O)N2[CH](CC[CH]2C#N)C#N -8YC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C1CCC(C1)(CO)NCC(=O)N2[C@H](CC[C@H]2C#N)C#N -8YC SMILES "OpenEye OEToolkits" 2.0.6 C1CCC(C1)(CO)NCC(=O)N2C(CCC2C#N)C#N +8YC InChI InChI 1.03 "InChI=1S/C14H20N4O2/c15-7-11-3-4-12(8-16)18(11)13(20)9-17-14(10-19)5-1-2-6-14/h11-12,17,19H,1-6,9-10H2/t11-,12+" +8YC InChIKey InChI 1.03 VZOVKVCGZDERPK-TXEJJXNPSA-N +8YC SMILES_CANONICAL CACTVS 3.385 "OCC1(CCCC1)NCC(=O)N2[C@H](CC[C@H]2C#N)C#N" +8YC SMILES CACTVS 3.385 "OCC1(CCCC1)NCC(=O)N2[CH](CC[CH]2C#N)C#N" +8YC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CCC(C1)(CO)NCC(=O)N2[C@H](CC[C@H]2C#N)C#N" +8YC SMILES "OpenEye OEToolkits" 2.0.6 "C1CCC(C1)(CO)NCC(=O)N2C(CCC2C#N)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8YC acedrg 243 "dictionary generator" -8YC acedrg_database 11 "data source" -8YC rdkit 2017.03.2 "Chemoinformatics tool" -8YC refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8YC acedrg 326 "dictionary generator" +8YC acedrg_database 12 "data source" +8YC rdkit 2023.03.3 "Chemoinformatics tool" +8YC servalcat 0.4.120 'optimization tool' diff --git a/8/8YZ.cif b/8/8YZ.cif index e6c71a838..b3da8b725 100644 --- a/8/8YZ.cif +++ b/8/8YZ.cif @@ -13,181 +13,264 @@ data_comp_8YZ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8YZ N1 N NSP 0 -2.021 18.373 190.213 -8YZ C15 C CSP 0 -1.146 17.775 190.662 -8YZ C14 C CR6 0 -0.076 17.006 191.225 -8YZ C13 C CR16 0 0.296 17.192 192.549 -8YZ C12 C CR16 0 1.330 16.439 193.071 -8YZ C11 C CR16 0 1.991 15.508 192.282 -8YZ C16 C CR16 0 0.589 16.071 190.437 -8YZ C10 C CR6 0 1.624 15.310 190.958 -8YZ C9 C CH2 0 2.345 14.303 190.106 -8YZ O3 O O2 0 1.404 13.509 189.363 -8YZ C8 C CR6 0 1.809 12.283 188.866 -8YZ C4 C CR6 0 0.983 11.175 189.111 -8YZ C3 C CH2 0 -0.304 11.318 189.890 -8YZ N N NT1 0 -0.094 11.450 191.338 -8YZ C1 C CH1 0 -1.262 11.924 192.107 -8YZ C2 C C 0 -2.444 10.938 192.102 -8YZ O2 O O 0 -2.237 9.801 192.571 -8YZ O1 O OC -1 -3.524 11.345 191.629 -8YZ C C CH2 0 -0.861 12.246 193.545 -8YZ O O OH1 0 0.131 13.261 193.576 -8YZ C17 C CR16 0 2.991 12.143 188.140 -8YZ C18 C CR6 0 3.368 10.892 187.658 -8YZ C6 C CR6 0 2.556 9.756 187.888 -8YZ C7 C CH3 0 2.955 8.403 187.367 -8YZ C5 C CR16 0 1.379 9.932 188.614 -8YZ O4 O O2 0 4.527 10.676 186.932 -8YZ C19 C CH2 0 5.765 11.215 187.427 -8YZ C20 C CR6 0 6.977 10.604 186.767 -8YZ C34 C CR16 0 6.839 9.473 185.954 -8YZ C33 C CR16 0 7.932 8.889 185.338 -8YZ C32 C CR16 0 9.191 9.427 185.534 -8YZ C23 C CR6 0 9.383 10.552 186.342 -8YZ C21 C CR6 0 8.266 11.150 186.969 -8YZ C22 C CH3 0 8.423 12.372 187.855 -8YZ C24 C CR6 0 10.770 11.089 186.513 -8YZ C31 C CR16 0 11.527 10.768 187.649 -8YZ C30 C CR16 0 12.806 11.258 187.813 -8YZ C27 C CR66 0 13.358 12.076 186.840 -8YZ O5 O O2 0 14.635 12.555 187.032 -8YZ C28 C CH2 0 15.254 13.080 185.847 -8YZ C29 C CH2 0 14.311 13.940 185.078 -8YZ O6 O O2 0 13.124 13.219 184.711 -8YZ C26 C CR66 0 12.619 12.411 185.708 -8YZ C25 C CR16 0 11.339 11.916 185.543 -8YZ H1 H H 0 -0.149 17.823 193.088 -8YZ H2 H H 0 1.588 16.559 193.965 -8YZ H3 H H 0 2.695 15.000 192.652 -8YZ H4 H H 0 0.330 15.950 189.538 -8YZ H5 H H 0 2.890 13.721 190.673 -8YZ H6 H H 0 2.941 14.766 189.484 -8YZ H7 H H 0 -0.865 10.531 189.724 -8YZ H8 H H 0 -0.792 12.105 189.566 -8YZ H9 H H 0 0.147 10.683 191.686 -8YZ H11 H H 0 -1.580 12.768 191.699 -8YZ H13 H H 0 -0.511 11.437 193.981 -8YZ H14 H H 0 -1.650 12.547 194.050 -8YZ H15 H H 0 0.135 13.610 194.346 -8YZ H16 H H 0 3.541 12.898 187.979 -8YZ H17 H H 0 2.266 7.752 187.580 -8YZ H18 H H 0 3.791 8.130 187.778 -8YZ H19 H H 0 3.069 8.446 186.404 -8YZ H20 H H 0 0.831 9.181 188.774 -8YZ H21 H H 0 5.816 11.067 188.392 -8YZ H22 H H 0 5.762 12.180 187.274 -8YZ H23 H H 0 5.986 9.102 185.817 -8YZ H24 H H 0 7.819 8.127 184.790 -8YZ H25 H H 0 9.937 9.029 185.115 -8YZ H26 H H 0 7.922 13.113 187.476 -8YZ H27 H H 0 9.354 12.627 187.929 -8YZ H28 H H 0 8.078 12.175 188.742 -8YZ H29 H H 0 11.150 10.209 188.309 -8YZ H30 H H 0 13.296 11.035 188.576 -8YZ H31 H H 0 15.546 12.333 185.275 -8YZ H32 H H 0 16.042 13.613 186.100 -8YZ H33 H H 0 14.761 14.262 184.264 -8YZ H34 H H 0 14.062 14.717 185.631 -8YZ H35 H H 0 10.841 12.137 184.777 +8YZ N1 N1 N NSP 0 -2.782 17.554 190.901 +8YZ C15 C1 C CSP 0 -1.731 17.192 191.166 +8YZ C14 C2 C CR6 0 -0.407 16.735 191.499 +8YZ C13 C3 C CR16 0 0.227 17.213 192.632 +8YZ C12 C4 C CR16 0 1.496 16.762 192.933 +8YZ C11 C5 C CR16 0 2.128 15.843 192.113 +8YZ C16 C6 C CR16 0 0.228 15.816 190.678 +8YZ C10 C7 C CR6 0 1.500 15.353 190.979 +8YZ C9 C8 C CH2 0 2.180 14.362 190.077 +8YZ O3 O1 O O 0 1.377 13.168 189.919 +8YZ C8 C9 C CR6 0 1.822 12.031 189.255 +8YZ C4 C10 C CR6 0 0.914 10.972 189.253 +8YZ C3 C11 C CH2 0 -0.434 11.130 189.912 +8YZ N N2 N N31 0 -0.379 11.362 191.373 +8YZ C1 C12 C CH1 0 -1.548 11.976 192.033 +8YZ C2 C13 C C 0 -2.738 11.005 192.177 +8YZ O2 O2 O O 0 -2.490 9.826 192.519 +8YZ O1 O3 O OC -1 -3.876 11.471 191.942 +8YZ C C14 C CH2 0 -1.194 12.557 193.405 +8YZ O O4 O OH1 0 -0.152 13.518 193.297 +8YZ C17 C15 C CR16 0 3.069 11.903 188.648 +8YZ C18 C16 C CR6 0 3.422 10.710 188.018 +8YZ C6 C17 C CR6 0 2.520 9.632 187.992 +8YZ C7 C18 C CH3 0 2.893 8.342 187.313 +8YZ C5 C19 C CR16 0 1.283 9.794 188.612 +8YZ O4 O5 O O 0 4.630 10.471 187.374 +8YZ C19 C20 C CH2 0 5.690 11.457 187.304 +8YZ C20 C21 C CR6 0 6.945 10.977 186.598 +8YZ C34 C22 C CR16 0 6.789 10.056 185.561 +8YZ C33 C23 C CR16 0 7.871 9.570 184.867 +8YZ C32 C24 C CR16 0 9.133 10.026 185.169 +8YZ C23 C25 C CR6 0 9.366 10.914 186.227 +8YZ C21 C26 C CR6 0 8.243 11.444 186.921 +8YZ C22 C27 C CH3 0 8.415 12.468 188.031 +8YZ C24 C28 C CR6 0 10.797 11.331 186.446 +8YZ C31 C29 C CR16 0 11.405 11.142 187.693 +8YZ C30 C30 C CR16 0 12.730 11.462 187.918 +8YZ C27 C31 C CR66 0 13.513 11.903 186.874 +8YZ O5 O6 O O 0 14.842 12.176 187.134 +8YZ C28 C32 C CH2 0 15.680 12.342 185.973 +8YZ C29 C33 C CH2 0 15.005 12.949 184.788 +8YZ O6 O7 O O 0 13.686 12.440 184.506 +8YZ C26 C34 C CR66 0 12.963 12.019 185.604 +8YZ C25 C35 C CR16 0 11.638 11.685 185.388 +8YZ H1 H1 H H 0 -0.200 17.839 193.194 +8YZ H2 H2 H H 0 1.934 17.080 193.700 +8YZ H3 H3 H H 0 2.996 15.544 192.332 +8YZ H4 H4 H H 0 -0.211 15.492 189.906 +8YZ H5 H5 H H 0 2.330 14.770 189.199 +8YZ H6 H6 H H 0 3.054 14.120 190.452 +8YZ H7 H7 H H 0 -0.969 10.322 189.746 +8YZ H8 H8 H H 0 -0.901 11.882 189.482 +8YZ H9 H9 H H 0 0.351 11.865 191.573 +8YZ H11 H11 H H 0 -1.854 12.734 191.479 +8YZ H13 H13 H H 0 -0.910 11.839 194.001 +8YZ H14 H14 H H 0 -1.983 12.979 193.794 +8YZ H15 H15 H H 0 0.018 13.819 194.069 +8YZ H16 H16 H H 0 3.676 12.624 188.663 +8YZ H17 H17 H H 0 2.205 7.671 187.467 +8YZ H18 H18 H H 0 3.736 8.015 187.670 +8YZ H19 H19 H H 0 2.986 8.491 186.357 +8YZ H20 H20 H H 0 0.673 9.069 188.599 +8YZ H21 H21 H H 0 5.352 12.252 186.840 +8YZ H22 H22 H H 0 5.908 11.721 188.220 +8YZ H23 H23 H H 0 5.925 9.751 185.338 +8YZ H24 H24 H H 0 7.746 8.940 184.174 +8YZ H25 H25 H H 0 9.868 9.665 184.701 +8YZ H26 H26 H H 0 7.739 13.161 187.955 +8YZ H27 H27 H H 0 9.281 12.896 187.969 +8YZ H28 H28 H H 0 8.332 12.030 188.895 +8YZ H29 H29 H H 0 10.877 10.860 188.426 +8YZ H30 H30 H H 0 13.099 11.376 188.772 +8YZ H31 H31 H H 0 16.455 12.903 186.217 +8YZ H32 H32 H H 0 16.044 11.461 185.714 +8YZ H33 H33 H H 0 14.948 13.926 184.921 +8YZ H34 H34 H H 0 15.575 12.809 183.993 +8YZ H35 H35 H H 0 11.273 11.802 184.532 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8YZ N1 N(CC[6a]) +8YZ C15 C(C[6a]C[6a]2)(N) +8YZ C14 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|H<1>} +8YZ C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +8YZ C12 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|C<4>} +8YZ C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +8YZ C16 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +8YZ C10 C[6a](C[6a]C[6a]H)2(CHHO){1|C<2>,1|C<3>,1|H<1>} +8YZ C9 C(C[6a]C[6a]2)(OC[6a])(H)2 +8YZ O3 O(C[6a]C[6a]2)(CC[6a]HH) +8YZ C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,1|H<1>,1|O<2>} +8YZ C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHHN){1|C<3>,1|C<4>,1|H<1>} +8YZ C3 C(C[6a]C[6a]2)(NCH)(H)2 +8YZ N N(CC[6a]HH)(CCCH)(H) +8YZ C1 C(CHHO)(COO)(NCH)(H) +8YZ C2 C(CCHN)(O)2 +8YZ O2 O(CCO) +8YZ O1 O(CCO) +8YZ C C(CCHN)(OH)(H)2 +8YZ O O(CCHH)(H) +8YZ C17 C[6a](C[6a]C[6a]O)2(H){1|C<3>,2|C<4>} +8YZ C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,1|H<1>,1|O<2>} +8YZ C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CH3){1|C<3>,1|C<4>,1|H<1>} +8YZ C7 C(C[6a]C[6a]2)(H)3 +8YZ C5 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|O<2>} +8YZ O4 O(C[6a]C[6a]2)(CC[6a]HH) +8YZ C19 C(C[6a]C[6a]2)(OC[6a])(H)2 +8YZ C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHO){1|H<1>,2|C<3>} +8YZ C34 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +8YZ C33 C[6a](C[6a]C[6a]H)2(H){1|C<4>,2|C<3>} +8YZ C32 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +8YZ C23 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>} +8YZ C21 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(CH3){2|H<1>,3|C<3>} +8YZ C22 C(C[6a]C[6a]2)(H)3 +8YZ C24 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,1|O<2>,2|H<1>,3|C<3>} +8YZ C31 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]2)(H){1|H<1>,1|O<2>,3|C<3>} +8YZ C30 C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(H){1|C<4>,1|O<2>,2|C<3>} +8YZ C27 C[6,6a](C[6,6a]C[6a]O[6])(C[6a]C[6a]H)(O[6]C[6]){1|C<3>,1|C<4>,4|H<1>} +8YZ O5 O[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH){1|O<2>,2|C<3>,3|H<1>} +8YZ C28 C[6](O[6]C[6,6a])(C[6]O[6]HH)(H)2{2|C<3>} +8YZ C29 C[6](O[6]C[6,6a])(C[6]O[6]HH)(H)2{2|C<3>} +8YZ O6 O[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH){1|O<2>,2|C<3>,3|H<1>} +8YZ C26 C[6,6a](C[6,6a]C[6a]O[6])(C[6a]C[6a]H)(O[6]C[6]){1|C<4>,2|C<3>,3|H<1>} +8YZ C25 C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]2)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>} +8YZ H1 H(C[6a]C[6a]2) +8YZ H2 H(C[6a]C[6a]2) +8YZ H3 H(C[6a]C[6a]2) +8YZ H4 H(C[6a]C[6a]2) +8YZ H5 H(CC[6a]HO) +8YZ H6 H(CC[6a]HO) +8YZ H7 H(CC[6a]HN) +8YZ H8 H(CC[6a]HN) +8YZ H9 H(NCC) +8YZ H11 H(CCCN) +8YZ H13 H(CCHO) +8YZ H14 H(CCHO) +8YZ H15 H(OC) +8YZ H16 H(C[6a]C[6a]2) +8YZ H17 H(CC[6a]HH) +8YZ H18 H(CC[6a]HH) +8YZ H19 H(CC[6a]HH) +8YZ H20 H(C[6a]C[6a]2) +8YZ H21 H(CC[6a]HO) +8YZ H22 H(CC[6a]HO) +8YZ H23 H(C[6a]C[6a]2) +8YZ H24 H(C[6a]C[6a]2) +8YZ H25 H(C[6a]C[6a]2) +8YZ H26 H(CC[6a]HH) +8YZ H27 H(CC[6a]HH) +8YZ H28 H(CC[6a]HH) +8YZ H29 H(C[6a]C[6a]2) +8YZ H30 H(C[6a]C[6,6a]C[6a]) +8YZ H31 H(C[6]C[6]O[6]H) +8YZ H32 H(C[6]C[6]O[6]H) +8YZ H33 H(C[6]C[6]O[6]H) +8YZ H34 H(C[6]C[6]O[6]H) +8YZ H35 H(C[6a]C[6,6a]C[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8YZ C33 C32 SINGLE y 1.384 0.0100 1.384 0.0100 -8YZ C34 C33 DOUBLE y 1.383 0.0105 1.383 0.0105 -8YZ C29 O6 SINGLE n 1.433 0.0100 1.433 0.0100 -8YZ O6 C26 SINGLE n 1.377 0.0100 1.377 0.0100 -8YZ C28 C29 SINGLE n 1.484 0.0131 1.484 0.0131 +8YZ C33 C32 SINGLE y 1.380 0.0100 1.380 0.0100 +8YZ C34 C33 DOUBLE y 1.383 0.0130 1.383 0.0130 +8YZ C29 O6 SINGLE n 1.435 0.0116 1.435 0.0116 +8YZ O6 C26 SINGLE n 1.376 0.0100 1.376 0.0100 +8YZ C28 C29 SINGLE n 1.479 0.0200 1.479 0.0200 8YZ C32 C23 DOUBLE y 1.396 0.0100 1.396 0.0100 -8YZ C20 C34 SINGLE y 1.392 0.0100 1.392 0.0100 -8YZ C26 C25 DOUBLE y 1.377 0.0127 1.377 0.0127 -8YZ C24 C25 SINGLE y 1.392 0.0100 1.392 0.0100 -8YZ C27 C26 SINGLE y 1.389 0.0100 1.389 0.0100 -8YZ O5 C28 SINGLE n 1.433 0.0100 1.433 0.0100 -8YZ C23 C24 SINGLE n 1.495 0.0101 1.495 0.0101 -8YZ C23 C21 SINGLE y 1.402 0.0100 1.402 0.0100 -8YZ C20 C21 DOUBLE y 1.403 0.0100 1.403 0.0100 -8YZ C19 C20 SINGLE n 1.502 0.0100 1.502 0.0100 -8YZ C24 C31 DOUBLE y 1.398 0.0100 1.398 0.0100 -8YZ O4 C19 SINGLE n 1.432 0.0146 1.432 0.0146 -8YZ C18 O4 SINGLE n 1.381 0.0100 1.381 0.0100 +8YZ C20 C34 SINGLE y 1.394 0.0100 1.394 0.0100 +8YZ C26 C25 DOUBLE y 1.383 0.0102 1.383 0.0102 +8YZ C24 C25 SINGLE y 1.391 0.0100 1.391 0.0100 +8YZ C27 C26 SINGLE y 1.387 0.0100 1.387 0.0100 +8YZ O5 C28 SINGLE n 1.435 0.0116 1.435 0.0116 +8YZ C23 C24 SINGLE n 1.494 0.0100 1.494 0.0100 +8YZ C23 C21 SINGLE y 1.407 0.0100 1.407 0.0100 +8YZ C20 C21 DOUBLE y 1.401 0.0111 1.401 0.0111 +8YZ C19 C20 SINGLE n 1.506 0.0123 1.506 0.0123 +8YZ C24 C31 DOUBLE y 1.397 0.0100 1.397 0.0100 +8YZ O4 C19 SINGLE n 1.434 0.0150 1.434 0.0150 +8YZ C18 O4 SINGLE n 1.380 0.0100 1.380 0.0100 8YZ C21 C22 SINGLE n 1.511 0.0100 1.511 0.0100 -8YZ C6 C7 SINGLE n 1.502 0.0100 1.502 0.0100 -8YZ C27 O5 SINGLE n 1.375 0.0100 1.375 0.0100 -8YZ C30 C27 DOUBLE y 1.382 0.0100 1.382 0.0100 -8YZ C18 C6 DOUBLE y 1.406 0.0144 1.406 0.0144 +8YZ C6 C7 SINGLE n 1.502 0.0122 1.502 0.0122 +8YZ C27 O5 SINGLE n 1.378 0.0100 1.378 0.0100 +8YZ C30 C27 DOUBLE y 1.380 0.0100 1.380 0.0100 +8YZ C18 C6 DOUBLE y 1.402 0.0132 1.402 0.0132 8YZ C17 C18 SINGLE y 1.389 0.0100 1.389 0.0100 8YZ C6 C5 SINGLE y 1.390 0.0100 1.390 0.0100 -8YZ C31 C30 SINGLE y 1.376 0.0100 1.376 0.0100 +8YZ C31 C30 SINGLE y 1.382 0.0100 1.382 0.0100 8YZ C8 C17 DOUBLE y 1.389 0.0100 1.389 0.0100 -8YZ C4 C5 DOUBLE y 1.391 0.0100 1.391 0.0100 -8YZ C8 C4 SINGLE y 1.396 0.0100 1.396 0.0100 -8YZ O3 C8 SINGLE n 1.381 0.0100 1.381 0.0100 -8YZ C4 C3 SINGLE n 1.509 0.0100 1.509 0.0100 -8YZ C9 O3 SINGLE n 1.432 0.0146 1.432 0.0146 -8YZ C10 C9 SINGLE n 1.502 0.0100 1.502 0.0100 -8YZ C16 C10 SINGLE y 1.382 0.0100 1.382 0.0100 -8YZ C14 C16 DOUBLE y 1.389 0.0100 1.389 0.0100 -8YZ C11 C10 DOUBLE y 1.383 0.0105 1.383 0.0105 -8YZ N1 C15 TRIPLE n 1.149 0.0200 1.149 0.0200 -8YZ C3 N SINGLE n 1.466 0.0168 1.466 0.0168 -8YZ C15 C14 SINGLE n 1.433 0.0140 1.433 0.0140 -8YZ C14 C13 SINGLE y 1.384 0.0119 1.384 0.0119 -8YZ C12 C11 SINGLE y 1.383 0.0105 1.383 0.0105 -8YZ C13 C12 DOUBLE y 1.377 0.0109 1.377 0.0109 -8YZ N C1 SINGLE n 1.472 0.0190 1.472 0.0190 -8YZ C2 O2 DOUBLE n 1.247 0.0187 1.247 0.0187 -8YZ C1 C2 SINGLE n 1.539 0.0100 1.539 0.0100 -8YZ C2 O1 SINGLE n 1.247 0.0187 1.247 0.0187 -8YZ C1 C SINGLE n 1.527 0.0103 1.527 0.0103 -8YZ C O SINGLE n 1.420 0.0140 1.420 0.0140 -8YZ C13 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -8YZ C12 H2 SINGLE n 1.082 0.0130 0.938 0.0101 -8YZ C11 H3 SINGLE n 1.082 0.0130 0.944 0.0174 -8YZ C16 H4 SINGLE n 1.082 0.0130 0.944 0.0123 -8YZ C9 H5 SINGLE n 1.089 0.0100 0.978 0.0133 -8YZ C9 H6 SINGLE n 1.089 0.0100 0.978 0.0133 -8YZ C3 H7 SINGLE n 1.089 0.0100 0.981 0.0172 -8YZ C3 H8 SINGLE n 1.089 0.0100 0.981 0.0172 -8YZ N H9 SINGLE n 1.036 0.0160 0.875 0.0200 -8YZ C1 H11 SINGLE n 1.089 0.0100 0.990 0.0200 -8YZ C H13 SINGLE n 1.089 0.0100 0.984 0.0200 -8YZ C H14 SINGLE n 1.089 0.0100 0.984 0.0200 -8YZ O H15 SINGLE n 0.970 0.0120 0.846 0.0200 -8YZ C17 H16 SINGLE n 1.082 0.0130 0.948 0.0138 -8YZ C7 H17 SINGLE n 1.089 0.0100 0.971 0.0135 -8YZ C7 H18 SINGLE n 1.089 0.0100 0.971 0.0135 -8YZ C7 H19 SINGLE n 1.089 0.0100 0.971 0.0135 -8YZ C5 H20 SINGLE n 1.082 0.0130 0.944 0.0155 -8YZ C19 H21 SINGLE n 1.089 0.0100 0.978 0.0133 -8YZ C19 H22 SINGLE n 1.089 0.0100 0.978 0.0133 -8YZ C34 H23 SINGLE n 1.082 0.0130 0.942 0.0167 -8YZ C33 H24 SINGLE n 1.082 0.0130 0.945 0.0184 -8YZ C32 H25 SINGLE n 1.082 0.0130 0.943 0.0170 -8YZ C22 H26 SINGLE n 1.089 0.0100 0.971 0.0135 -8YZ C22 H27 SINGLE n 1.089 0.0100 0.971 0.0135 -8YZ C22 H28 SINGLE n 1.089 0.0100 0.971 0.0135 -8YZ C31 H29 SINGLE n 1.082 0.0130 0.943 0.0100 -8YZ C30 H30 SINGLE n 1.082 0.0130 0.934 0.0129 -8YZ C28 H31 SINGLE n 1.089 0.0100 0.985 0.0200 -8YZ C28 H32 SINGLE n 1.089 0.0100 0.985 0.0200 -8YZ C29 H33 SINGLE n 1.089 0.0100 0.985 0.0200 -8YZ C29 H34 SINGLE n 1.089 0.0100 0.985 0.0200 -8YZ C25 H35 SINGLE n 1.082 0.0130 0.940 0.0113 +8YZ C4 C5 DOUBLE y 1.389 0.0134 1.389 0.0134 +8YZ C8 C4 SINGLE y 1.395 0.0100 1.395 0.0100 +8YZ O3 C8 SINGLE n 1.380 0.0100 1.380 0.0100 +8YZ C4 C3 SINGLE n 1.504 0.0100 1.504 0.0100 +8YZ C9 O3 SINGLE n 1.434 0.0150 1.434 0.0150 +8YZ C10 C9 SINGLE n 1.501 0.0100 1.501 0.0100 +8YZ C16 C10 SINGLE y 1.387 0.0100 1.387 0.0100 +8YZ C14 C16 DOUBLE y 1.388 0.0100 1.388 0.0100 +8YZ C11 C10 DOUBLE y 1.383 0.0121 1.383 0.0121 +8YZ N1 C15 TRIPLE n 1.143 0.0104 1.143 0.0104 +8YZ C3 N SINGLE n 1.469 0.0128 1.469 0.0128 +8YZ C15 C14 SINGLE n 1.440 0.0100 1.440 0.0100 +8YZ C14 C13 SINGLE y 1.384 0.0100 1.384 0.0100 +8YZ C12 C11 SINGLE y 1.383 0.0130 1.383 0.0130 +8YZ C13 C12 DOUBLE y 1.380 0.0112 1.380 0.0112 +8YZ N C1 SINGLE n 1.468 0.0100 1.468 0.0100 +8YZ C2 O2 DOUBLE n 1.251 0.0183 1.251 0.0183 +8YZ C1 C2 SINGLE n 1.541 0.0100 1.541 0.0100 +8YZ C2 O1 SINGLE n 1.251 0.0183 1.251 0.0183 +8YZ C1 C SINGLE n 1.529 0.0100 1.529 0.0100 +8YZ C O SINGLE n 1.421 0.0108 1.421 0.0108 +8YZ C13 H1 SINGLE n 1.085 0.0150 0.943 0.0163 +8YZ C12 H2 SINGLE n 1.085 0.0150 0.938 0.0100 +8YZ C11 H3 SINGLE n 1.085 0.0150 0.944 0.0143 +8YZ C16 H4 SINGLE n 1.085 0.0150 0.945 0.0132 +8YZ C9 H5 SINGLE n 1.092 0.0100 0.980 0.0134 +8YZ C9 H6 SINGLE n 1.092 0.0100 0.980 0.0134 +8YZ C3 H7 SINGLE n 1.092 0.0100 0.983 0.0132 +8YZ C3 H8 SINGLE n 1.092 0.0100 0.983 0.0132 +8YZ N H9 SINGLE n 1.018 0.0520 0.903 0.0200 +8YZ C1 H11 SINGLE n 1.092 0.0100 0.985 0.0200 +8YZ C H13 SINGLE n 1.092 0.0100 0.976 0.0180 +8YZ C H14 SINGLE n 1.092 0.0100 0.976 0.0180 +8YZ O H15 SINGLE n 0.972 0.0180 0.846 0.0200 +8YZ C17 H16 SINGLE n 1.085 0.0150 0.946 0.0149 +8YZ C7 H17 SINGLE n 1.092 0.0100 0.972 0.0144 +8YZ C7 H18 SINGLE n 1.092 0.0100 0.972 0.0144 +8YZ C7 H19 SINGLE n 1.092 0.0100 0.972 0.0144 +8YZ C5 H20 SINGLE n 1.085 0.0150 0.947 0.0147 +8YZ C19 H21 SINGLE n 1.092 0.0100 0.980 0.0134 +8YZ C19 H22 SINGLE n 1.092 0.0100 0.980 0.0134 +8YZ C34 H23 SINGLE n 1.085 0.0150 0.944 0.0143 +8YZ C33 H24 SINGLE n 1.085 0.0150 0.945 0.0197 +8YZ C32 H25 SINGLE n 1.085 0.0150 0.944 0.0150 +8YZ C22 H26 SINGLE n 1.092 0.0100 0.972 0.0144 +8YZ C22 H27 SINGLE n 1.092 0.0100 0.972 0.0144 +8YZ C22 H28 SINGLE n 1.092 0.0100 0.972 0.0144 +8YZ C31 H29 SINGLE n 1.085 0.0150 0.946 0.0100 +8YZ C30 H30 SINGLE n 1.085 0.0150 0.934 0.0114 +8YZ C28 H31 SINGLE n 1.092 0.0100 0.988 0.0200 +8YZ C28 H32 SINGLE n 1.092 0.0100 0.988 0.0200 +8YZ C29 H33 SINGLE n 1.092 0.0100 0.988 0.0200 +8YZ C29 H34 SINGLE n 1.092 0.0100 0.988 0.0200 +8YZ C25 H35 SINGLE n 1.085 0.0150 0.938 0.0100 loop_ _chem_comp_angle.comp_id @@ -196,144 +279,144 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8YZ N1 C15 C14 177.968 1.50 -8YZ C16 C14 C15 119.556 1.50 -8YZ C16 C14 C13 120.429 1.50 -8YZ C15 C14 C13 120.015 1.50 -8YZ C14 C13 C12 119.147 1.50 -8YZ C14 C13 H1 120.666 1.50 -8YZ C12 C13 H1 120.186 1.50 -8YZ C11 C12 C13 120.057 1.50 -8YZ C11 C12 H2 119.971 1.50 -8YZ C13 C12 H2 119.971 1.50 -8YZ C10 C11 C12 120.485 1.50 -8YZ C10 C11 H3 119.746 1.50 -8YZ C12 C11 H3 119.769 1.50 -8YZ C10 C16 C14 121.156 1.50 -8YZ C10 C16 H4 119.257 1.50 -8YZ C14 C16 H4 119.587 1.50 -8YZ C9 C10 C16 120.554 1.50 -8YZ C9 C10 C11 120.721 1.50 -8YZ C16 C10 C11 118.725 1.50 -8YZ O3 C9 C10 109.292 2.21 -8YZ O3 C9 H5 109.697 1.50 -8YZ O3 C9 H6 109.697 1.50 -8YZ C10 C9 H5 109.862 1.50 -8YZ C10 C9 H6 109.862 1.50 -8YZ H5 C9 H6 108.398 1.50 -8YZ C8 O3 C9 118.066 1.50 -8YZ C17 C8 C4 120.946 1.50 -8YZ C17 C8 O3 121.989 1.50 -8YZ C4 C8 O3 117.065 2.07 -8YZ C5 C4 C8 118.254 1.50 -8YZ C5 C4 C3 121.376 1.50 -8YZ C8 C4 C3 120.369 1.51 -8YZ C4 C3 N 112.898 1.76 -8YZ C4 C3 H7 108.972 1.50 -8YZ C4 C3 H8 108.972 1.50 -8YZ N C3 H7 108.705 1.50 -8YZ N C3 H8 108.705 1.50 -8YZ H7 C3 H8 107.860 1.50 -8YZ C3 N C1 113.152 3.00 -8YZ C3 N H9 110.633 2.02 -8YZ C1 N H9 106.958 3.00 -8YZ N C1 C2 113.481 2.07 -8YZ N C1 C 111.883 2.59 -8YZ N C1 H11 108.712 1.50 -8YZ C2 C1 C 110.594 1.50 -8YZ C2 C1 H11 107.898 1.50 -8YZ C C1 H11 107.641 1.50 -8YZ O2 C2 C1 117.118 2.07 -8YZ O2 C2 O1 125.765 1.50 -8YZ C1 C2 O1 117.118 2.07 -8YZ C1 C O 110.859 1.50 -8YZ C1 C H13 109.826 1.50 -8YZ C1 C H14 109.826 1.50 -8YZ O C H13 109.411 1.50 -8YZ O C H14 109.411 1.50 -8YZ H13 C H14 108.070 1.50 -8YZ C O H15 108.529 2.94 -8YZ C18 C17 C8 119.668 1.50 -8YZ C18 C17 H16 120.166 1.50 -8YZ C8 C17 H16 120.166 1.50 -8YZ O4 C18 C6 115.814 1.50 -8YZ O4 C18 C17 123.240 1.50 -8YZ C6 C18 C17 120.946 1.50 -8YZ C7 C6 C18 120.551 1.50 -8YZ C7 C6 C5 121.291 1.50 -8YZ C18 C6 C5 118.152 1.50 -8YZ C6 C7 H17 109.597 1.50 -8YZ C6 C7 H18 109.597 1.50 -8YZ C6 C7 H19 109.597 1.50 -8YZ H17 C7 H18 109.348 1.50 -8YZ H17 C7 H19 109.348 1.50 -8YZ H18 C7 H19 109.348 1.50 -8YZ C6 C5 C4 122.034 1.50 -8YZ C6 C5 H20 118.769 1.50 -8YZ C4 C5 H20 119.198 1.50 -8YZ C19 O4 C18 118.066 1.50 -8YZ C20 C19 O4 109.567 2.18 -8YZ C20 C19 H21 110.054 1.50 -8YZ C20 C19 H22 110.054 1.50 -8YZ O4 C19 H21 109.697 1.50 -8YZ O4 C19 H22 109.697 1.50 -8YZ H21 C19 H22 108.398 1.50 -8YZ C34 C20 C21 119.003 1.50 -8YZ C34 C20 C19 119.903 1.55 -8YZ C21 C20 C19 121.094 1.51 -8YZ C33 C34 C20 121.222 1.50 -8YZ C33 C34 H23 119.621 1.50 -8YZ C20 C34 H23 119.162 1.50 -8YZ C32 C33 C34 119.814 1.50 -8YZ C32 C33 H24 120.087 1.50 -8YZ C34 C33 H24 120.099 1.50 -8YZ C33 C32 C23 121.379 1.50 -8YZ C33 C32 H25 119.497 1.50 -8YZ C23 C32 H25 119.123 1.50 -8YZ C32 C23 C24 120.536 1.52 -8YZ C32 C23 C21 119.098 1.50 -8YZ C24 C23 C21 120.366 1.56 -8YZ C23 C21 C20 119.479 1.50 -8YZ C23 C21 C22 120.523 1.50 -8YZ C20 C21 C22 119.998 1.50 -8YZ C21 C22 H26 109.601 1.50 -8YZ C21 C22 H27 109.601 1.50 -8YZ C21 C22 H28 109.601 1.50 -8YZ H26 C22 H27 109.348 1.50 -8YZ H26 C22 H28 109.348 1.50 -8YZ H27 C22 H28 109.348 1.50 -8YZ C25 C24 C23 120.715 1.56 -8YZ C25 C24 C31 118.598 1.50 -8YZ C23 C24 C31 120.687 1.52 -8YZ C24 C31 C30 121.035 1.50 -8YZ C24 C31 H29 119.121 1.50 -8YZ C30 C31 H29 119.845 1.50 -8YZ C27 C30 C31 119.730 1.50 -8YZ C27 C30 H30 120.352 1.50 -8YZ C31 C30 H30 119.918 1.50 -8YZ C26 C27 O5 121.780 1.50 -8YZ C26 C27 C30 120.091 1.50 -8YZ O5 C27 C30 118.129 1.50 -8YZ C28 O5 C27 113.316 1.50 -8YZ C29 C28 O5 110.782 1.50 -8YZ C29 C28 H31 109.125 1.66 -8YZ C29 C28 H32 109.125 1.66 -8YZ O5 C28 H31 109.362 1.50 -8YZ O5 C28 H32 109.362 1.50 -8YZ H31 C28 H32 109.013 3.00 -8YZ O6 C29 C28 110.782 1.50 -8YZ O6 C29 H33 109.362 1.50 -8YZ O6 C29 H34 109.362 1.50 -8YZ C28 C29 H33 109.125 1.66 -8YZ C28 C29 H34 109.125 1.66 -8YZ H33 C29 H34 109.013 3.00 -8YZ C29 O6 C26 113.316 1.50 -8YZ O6 C26 C25 117.218 1.50 -8YZ O6 C26 C27 122.658 1.50 -8YZ C25 C26 C27 120.124 1.50 -8YZ C26 C25 C24 120.422 1.50 -8YZ C26 C25 H35 120.225 1.50 -8YZ C24 C25 H35 119.353 1.50 +8YZ N1 C15 C14 180.000 3.00 +8YZ C16 C14 C15 119.493 1.50 +8YZ C16 C14 C13 120.537 1.50 +8YZ C15 C14 C13 119.970 1.50 +8YZ C14 C13 C12 119.068 1.50 +8YZ C14 C13 H1 120.681 1.50 +8YZ C12 C13 H1 120.252 1.50 +8YZ C11 C12 C13 120.177 1.50 +8YZ C11 C12 H2 119.912 1.50 +8YZ C13 C12 H2 119.912 1.50 +8YZ C10 C11 C12 120.500 1.50 +8YZ C10 C11 H3 119.733 1.50 +8YZ C12 C11 H3 119.767 1.50 +8YZ C10 C16 C14 121.038 1.50 +8YZ C10 C16 H4 119.186 1.50 +8YZ C14 C16 H4 119.776 1.50 +8YZ C9 C10 C16 120.316 3.00 +8YZ C9 C10 C11 121.004 1.89 +8YZ C16 C10 C11 118.680 1.50 +8YZ O3 C9 C10 109.078 3.00 +8YZ O3 C9 H5 109.776 1.50 +8YZ O3 C9 H6 109.776 1.50 +8YZ C10 C9 H5 109.908 1.50 +8YZ C10 C9 H6 109.908 1.50 +8YZ H5 C9 H6 108.452 1.50 +8YZ C8 O3 C9 117.953 1.72 +8YZ C17 C8 C4 121.490 1.50 +8YZ C17 C8 O3 121.731 1.50 +8YZ C4 C8 O3 116.779 3.00 +8YZ C5 C4 C8 118.354 1.50 +8YZ C5 C4 C3 121.336 2.06 +8YZ C8 C4 C3 120.310 1.79 +8YZ C4 C3 N 112.759 3.00 +8YZ C4 C3 H7 109.016 1.50 +8YZ C4 C3 H8 109.016 1.50 +8YZ N C3 H7 109.018 1.50 +8YZ N C3 H8 109.018 1.50 +8YZ H7 C3 H8 107.905 1.50 +8YZ C3 N C1 113.407 2.80 +8YZ C3 N H9 109.997 3.00 +8YZ C1 N H9 107.482 3.00 +8YZ N C1 C2 113.481 3.00 +8YZ N C1 C 111.845 3.00 +8YZ N C1 H11 108.850 1.50 +8YZ C2 C1 C 110.573 1.50 +8YZ C2 C1 H11 108.085 1.50 +8YZ C C1 H11 107.781 1.50 +8YZ O2 C2 C1 117.094 3.00 +8YZ O2 C2 O1 125.812 1.50 +8YZ C1 C2 O1 117.094 3.00 +8YZ C1 C O 111.145 2.28 +8YZ C1 C H13 109.603 1.50 +8YZ C1 C H14 109.603 1.50 +8YZ O C H13 109.353 1.50 +8YZ O C H14 109.353 1.50 +8YZ H13 C H14 108.095 1.88 +8YZ C O H15 108.539 3.00 +8YZ C18 C17 C8 119.741 1.50 +8YZ C18 C17 H16 120.129 1.50 +8YZ C8 C17 H16 120.129 1.50 +8YZ O4 C18 C6 115.789 1.50 +8YZ O4 C18 C17 123.394 1.50 +8YZ C6 C18 C17 120.817 1.50 +8YZ C7 C6 C18 120.797 1.50 +8YZ C7 C6 C5 121.494 1.50 +8YZ C18 C6 C5 117.708 1.50 +8YZ C6 C7 H17 109.613 1.50 +8YZ C6 C7 H18 109.613 1.50 +8YZ C6 C7 H19 109.613 1.50 +8YZ H17 C7 H18 109.334 1.91 +8YZ H17 C7 H19 109.334 1.91 +8YZ H18 C7 H19 109.334 1.91 +8YZ C6 C5 C4 121.890 1.54 +8YZ C6 C5 H20 118.852 1.50 +8YZ C4 C5 H20 119.258 1.50 +8YZ C19 O4 C18 117.953 1.72 +8YZ C20 C19 O4 109.418 3.00 +8YZ C20 C19 H21 110.066 1.50 +8YZ C20 C19 H22 110.066 1.50 +8YZ O4 C19 H21 109.776 1.50 +8YZ O4 C19 H22 109.776 1.50 +8YZ H21 C19 H22 108.452 1.50 +8YZ C34 C20 C21 119.019 1.50 +8YZ C34 C20 C19 120.108 2.39 +8YZ C21 C20 C19 120.873 1.82 +8YZ C33 C34 C20 121.149 1.50 +8YZ C33 C34 H23 119.605 1.50 +8YZ C20 C34 H23 119.246 1.50 +8YZ C32 C33 C34 119.935 1.50 +8YZ C32 C33 H24 120.026 1.50 +8YZ C34 C33 H24 120.038 1.50 +8YZ C33 C32 C23 121.328 1.50 +8YZ C33 C32 H25 119.508 1.50 +8YZ C23 C32 H25 119.164 1.50 +8YZ C32 C23 C24 120.598 2.79 +8YZ C32 C23 C21 119.090 1.50 +8YZ C24 C23 C21 120.312 2.27 +8YZ C23 C21 C20 119.478 1.50 +8YZ C23 C21 C22 120.344 1.50 +8YZ C20 C21 C22 120.178 1.68 +8YZ C21 C22 H26 109.577 1.50 +8YZ C21 C22 H27 109.577 1.50 +8YZ C21 C22 H28 109.577 1.50 +8YZ H26 C22 H27 109.334 1.91 +8YZ H26 C22 H28 109.334 1.91 +8YZ H27 C22 H28 109.334 1.91 +8YZ C25 C24 C23 121.192 1.50 +8YZ C25 C24 C31 118.065 1.50 +8YZ C23 C24 C31 120.743 2.79 +8YZ C24 C31 C30 121.513 1.50 +8YZ C24 C31 H29 119.327 1.50 +8YZ C30 C31 H29 119.159 1.50 +8YZ C27 C30 C31 119.652 1.50 +8YZ C27 C30 H30 119.880 1.50 +8YZ C31 C30 H30 120.468 1.50 +8YZ C26 C27 O5 121.908 1.50 +8YZ C26 C27 C30 119.951 1.50 +8YZ O5 C27 C30 118.141 1.50 +8YZ C28 O5 C27 112.959 1.50 +8YZ C29 C28 O5 111.161 3.00 +8YZ C29 C28 H31 109.275 1.50 +8YZ C29 C28 H32 109.275 1.50 +8YZ O5 C28 H31 109.350 1.50 +8YZ O5 C28 H32 109.350 1.50 +8YZ H31 C28 H32 108.431 3.00 +8YZ O6 C29 C28 111.161 3.00 +8YZ O6 C29 H33 109.350 1.50 +8YZ O6 C29 H34 109.350 1.50 +8YZ C28 C29 H33 109.275 1.50 +8YZ C28 C29 H34 109.275 1.50 +8YZ H33 C29 H34 108.431 3.00 +8YZ C29 O6 C26 112.959 1.50 +8YZ O6 C26 C25 117.205 1.75 +8YZ O6 C26 C27 122.747 1.50 +8YZ C25 C26 C27 120.047 1.50 +8YZ C26 C25 C24 120.771 1.50 +8YZ C26 C25 H35 119.781 1.50 +8YZ C24 C25 H35 119.448 1.50 loop_ _chem_comp_tor.comp_id @@ -345,51 +428,50 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8YZ const_92 C3 C4 C8 O3 0.000 10.0 2 -8YZ const_22 C18 C17 C8 O3 180.000 10.0 2 -8YZ sp2_sp3_20 C5 C4 C3 N -90.000 10.0 6 -8YZ const_39 C3 C4 C5 C6 180.000 10.0 2 -8YZ sp3_sp3_22 C4 C3 N C1 180.000 10.0 3 -8YZ sp3_sp3_29 C2 C1 N C3 -60.000 10.0 3 -8YZ sp2_sp3_31 O2 C2 C1 N 0.000 10.0 6 -8YZ sp3_sp3_34 O C C1 N 180.000 10.0 3 -8YZ sp3_sp3_43 C1 C O H15 180.000 10.0 3 -8YZ other_tor_1 N1 C15 C14 C16 90.000 10.0 1 -8YZ const_26 C8 C17 C18 O4 180.000 10.0 2 -8YZ const_32 O4 C18 C6 C7 0.000 10.0 2 -8YZ sp2_sp2_7 C6 C18 O4 C19 180.000 5.0 2 -8YZ sp2_sp3_13 C18 C6 C7 H17 150.000 10.0 6 -8YZ const_34 C4 C5 C6 C7 180.000 10.0 2 -8YZ sp3_sp3_16 C20 C19 O4 C18 180.000 10.0 3 -8YZ sp2_sp3_2 C34 C20 C19 O4 -90.000 10.0 6 -8YZ const_43 C19 C20 C34 C33 180.000 10.0 2 -8YZ const_84 C19 C20 C21 C22 0.000 10.0 2 -8YZ const_45 C32 C33 C34 C20 0.000 10.0 2 -8YZ const_49 C23 C32 C33 C34 0.000 10.0 2 -8YZ const_94 C12 C13 C14 C15 180.000 10.0 2 -8YZ const_sp2_sp2_3 C15 C14 C16 C10 180.000 5.0 2 -8YZ const_55 C24 C23 C32 C33 180.000 10.0 2 -8YZ const_59 C22 C21 C23 C32 180.000 10.0 2 -8YZ sp2_sp2_3 C32 C23 C24 C25 180.000 5.0 2 -8YZ sp2_sp3_7 C23 C21 C22 H26 150.000 10.0 6 -8YZ const_85 C25 C24 C31 C30 0.000 10.0 2 -8YZ const_63 C23 C24 C25 C26 180.000 10.0 2 -8YZ const_77 C27 C30 C31 C24 0.000 10.0 2 -8YZ const_73 C26 C27 C30 C31 0.000 10.0 2 -8YZ sp2_sp2_9 C26 C27 O5 C28 0.000 5.0 2 -8YZ const_69 O6 C26 C27 O5 0.000 10.0 2 -8YZ sp3_sp3_13 C29 C28 O5 C27 60.000 10.0 3 -8YZ sp3_sp3_4 O5 C28 C29 O6 -60.000 10.0 3 -8YZ const_17 C11 C12 C13 C14 0.000 10.0 2 -8YZ sp3_sp3_1 C28 C29 O6 C26 60.000 10.0 3 -8YZ sp2_sp2_2 C25 C26 O6 C29 180.000 5.0 2 -8YZ const_66 C24 C25 C26 O6 180.000 10.0 2 -8YZ const_13 C10 C11 C12 C13 0.000 10.0 2 -8YZ const_11 C9 C10 C11 C12 180.000 10.0 2 -8YZ const_sp2_sp2_7 C9 C10 C16 C14 180.000 5.0 2 -8YZ sp2_sp3_26 C16 C10 C9 O3 -90.000 10.0 6 -8YZ sp3_sp3_19 C10 C9 O3 C8 180.000 10.0 3 -8YZ sp2_sp2_11 C17 C8 O3 C9 180.000 5.0 2 +8YZ const_0 C3 C4 C8 O3 0.000 0.0 1 +8YZ const_1 C18 C17 C8 O3 180.000 0.0 1 +8YZ sp2_sp3_1 C5 C4 C3 N -90.000 20.0 6 +8YZ const_2 C3 C4 C5 C6 180.000 0.0 1 +8YZ sp3_sp3_1 C4 C3 N C1 180.000 10.0 3 +8YZ sp3_sp3_2 C2 C1 N C3 -60.000 10.0 3 +8YZ sp2_sp3_2 O2 C2 C1 N 0.000 20.0 6 +8YZ sp3_sp3_3 O C C1 N 180.000 10.0 3 +8YZ sp3_sp3_4 C1 C O H15 180.000 10.0 3 +8YZ const_3 C8 C17 C18 O4 180.000 0.0 1 +8YZ const_4 O4 C18 C6 C7 0.000 0.0 1 +8YZ sp2_sp2_1 C6 C18 O4 C19 180.000 5.0 2 +8YZ sp2_sp3_3 C18 C6 C7 H17 150.000 20.0 6 +8YZ const_5 C4 C5 C6 C7 180.000 0.0 1 +8YZ sp2_sp3_4 C20 C19 O4 C18 180.000 20.0 3 +8YZ sp2_sp3_5 C34 C20 C19 O4 -90.000 20.0 6 +8YZ const_6 C19 C20 C34 C33 180.000 0.0 1 +8YZ const_7 C19 C20 C21 C22 0.000 0.0 1 +8YZ const_8 C32 C33 C34 C20 0.000 0.0 1 +8YZ const_9 C23 C32 C33 C34 0.000 0.0 1 +8YZ const_10 C12 C13 C14 C15 180.000 0.0 1 +8YZ const_11 C15 C14 C16 C10 180.000 0.0 1 +8YZ const_12 C24 C23 C32 C33 180.000 0.0 1 +8YZ const_13 C22 C21 C23 C32 180.000 0.0 1 +8YZ sp2_sp2_2 C32 C23 C24 C25 180.000 5.0 2 +8YZ sp2_sp3_6 C23 C21 C22 H26 150.000 20.0 6 +8YZ const_14 C25 C24 C31 C30 0.000 0.0 1 +8YZ const_15 C23 C24 C25 C26 180.000 0.0 1 +8YZ const_16 C27 C30 C31 C24 0.000 0.0 1 +8YZ const_17 C26 C27 C30 C31 0.000 0.0 1 +8YZ sp2_sp2_3 C26 C27 O5 C28 0.000 5.0 1 +8YZ const_18 O6 C26 C27 O5 0.000 0.0 1 +8YZ sp2_sp3_7 C29 C28 O5 C27 60.000 20.0 3 +8YZ sp3_sp3_5 O5 C28 C29 O6 -60.000 10.0 3 +8YZ const_19 C11 C12 C13 C14 0.000 0.0 1 +8YZ sp2_sp3_8 C28 C29 O6 C26 60.000 20.0 3 +8YZ sp2_sp2_4 C25 C26 O6 C29 180.000 5.0 1 +8YZ const_20 C24 C25 C26 O6 180.000 0.0 1 +8YZ const_21 C10 C11 C12 C13 0.000 0.0 1 +8YZ const_22 C9 C10 C11 C12 180.000 0.0 1 +8YZ const_23 C9 C10 C16 C14 180.000 0.0 1 +8YZ sp2_sp3_9 C16 C10 C9 O3 -90.000 20.0 6 +8YZ sp2_sp3_10 C10 C9 O3 C8 180.000 20.0 3 +8YZ sp2_sp2_5 C17 C8 O3 C9 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -460,28 +542,64 @@ _chem_comp_plane_atom.dist_esd 8YZ plan-5 O1 0.020 8YZ plan-5 O2 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8YZ ring-1 C8 YES +8YZ ring-1 C4 YES +8YZ ring-1 C17 YES +8YZ ring-1 C18 YES +8YZ ring-1 C6 YES +8YZ ring-1 C5 YES +8YZ ring-2 C20 YES +8YZ ring-2 C34 YES +8YZ ring-2 C33 YES +8YZ ring-2 C32 YES +8YZ ring-2 C23 YES +8YZ ring-2 C21 YES +8YZ ring-3 C14 YES +8YZ ring-3 C13 YES +8YZ ring-3 C12 YES +8YZ ring-3 C11 YES +8YZ ring-3 C16 YES +8YZ ring-3 C10 YES +8YZ ring-4 C24 YES +8YZ ring-4 C31 YES +8YZ ring-4 C30 YES +8YZ ring-4 C27 YES +8YZ ring-4 C26 YES +8YZ ring-4 C25 YES +8YZ ring-5 C27 NO +8YZ ring-5 O5 NO +8YZ ring-5 C28 NO +8YZ ring-5 C29 NO +8YZ ring-5 O6 NO +8YZ ring-5 C26 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8YZ InChI InChI 1.03 InChI=1S/C35H34N2O7/c1-22-13-28(18-37-30(19-38)35(39)40)33(43-20-25-6-3-5-24(14-25)17-36)16-32(22)44-21-27-7-4-8-29(23(27)2)26-9-10-31-34(15-26)42-12-11-41-31/h3-10,13-16,30,37-38H,11-12,18-21H2,1-2H3,(H,39,40)/t30-/m1/s1 +8YZ InChI InChI 1.03 "InChI=1S/C35H34N2O7/c1-22-13-28(18-37-30(19-38)35(39)40)33(43-20-25-6-3-5-24(14-25)17-36)16-32(22)44-21-27-7-4-8-29(23(27)2)26-9-10-31-34(15-26)42-12-11-41-31/h3-10,13-16,30,37-38H,11-12,18-21H2,1-2H3,(H,39,40)/t30-/m1/s1" 8YZ InChIKey InChI 1.03 UWNXGZKSIKQKAH-SSEXGKCCSA-N -8YZ SMILES_CANONICAL CACTVS 3.385 Cc1cc(CN[C@H](CO)C(O)=O)c(OCc2cccc(c2)C#N)cc1OCc3cccc(c3C)c4ccc5OCCOc5c4 -8YZ SMILES CACTVS 3.385 Cc1cc(CN[CH](CO)C(O)=O)c(OCc2cccc(c2)C#N)cc1OCc3cccc(c3C)c4ccc5OCCOc5c4 -8YZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1cc(c(cc1OCc2cccc(c2C)c3ccc4c(c3)OCCO4)OCc5cccc(c5)C#N)CN[C@H](CO)C(=O)O -8YZ SMILES "OpenEye OEToolkits" 2.0.6 Cc1cc(c(cc1OCc2cccc(c2C)c3ccc4c(c3)OCCO4)OCc5cccc(c5)C#N)CNC(CO)C(=O)O +8YZ SMILES_CANONICAL CACTVS 3.385 "Cc1cc(CN[C@H](CO)C(O)=O)c(OCc2cccc(c2)C#N)cc1OCc3cccc(c3C)c4ccc5OCCOc5c4" +8YZ SMILES CACTVS 3.385 "Cc1cc(CN[CH](CO)C(O)=O)c(OCc2cccc(c2)C#N)cc1OCc3cccc(c3C)c4ccc5OCCOc5c4" +8YZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(c(cc1OCc2cccc(c2C)c3ccc4c(c3)OCCO4)OCc5cccc(c5)C#N)CN[C@H](CO)C(=O)O" +8YZ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(c(cc1OCc2cccc(c2C)c3ccc4c(c3)OCCO4)OCc5cccc(c5)C#N)CNC(CO)C(=O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8YZ acedrg 243 "dictionary generator" -8YZ acedrg_database 11 "data source" -8YZ rdkit 2017.03.2 "Chemoinformatics tool" -8YZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8YZ acedrg 326 "dictionary generator" +8YZ acedrg_database 12 "data source" +8YZ rdkit 2023.03.3 "Chemoinformatics tool" +8YZ servalcat 0.4.120 'optimization tool' loop_ _chem_comp_alias.comp_id diff --git a/8/8Z1.cif b/8/8Z1.cif index 1f47fc739..1faab4a3d 100644 --- a/8/8Z1.cif +++ b/8/8Z1.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,142 +7,204 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8Z1 8Z1 (4R)-6-amino-3-methyl-4-(propan-2-yl)-4-[3-(pyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile NON-POLYMER 55 31 . -# +8Z1 8Z1 "(4R)-6-amino-3-methyl-4-(propan-2-yl)-4-[3-(pyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile" NON-POLYMER 55 31 . + data_comp_8Z1 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8Z1 NAU N NSP 0 -42.160 66.704 4.065 -8Z1 CAT C CSP 0 -41.011 66.734 4.065 -8Z1 CAP C CR6 0 -39.598 66.702 4.135 -8Z1 CAO C CR6 0 -38.893 65.997 3.140 -8Z1 NAY N NH2 0 -39.386 65.339 2.081 -8Z1 OAN O O2 0 -37.527 65.888 3.149 -8Z1 CAM C CR56 0 -36.876 66.735 4.002 -8Z1 NAX N NR5 0 -35.555 66.965 3.955 -8Z1 NAW N NRD5 0 -35.211 67.854 4.928 -8Z1 CAV C CR5 0 -36.331 68.186 5.590 -8Z1 CAZ C CH3 0 -36.296 69.151 6.728 -8Z1 CAL C CR56 0 -37.419 67.476 5.034 -8Z1 CAK C CT 0 -38.901 67.423 5.304 -8Z1 CAQ C CH1 0 -39.164 66.528 6.570 -8Z1 CAS C CH3 0 -38.790 65.049 6.423 -8Z1 CAR C CH3 0 -38.532 67.045 7.861 -8Z1 CAD C CR6 0 -39.517 68.857 5.369 -8Z1 CAC C CR16 0 -39.109 69.817 4.442 -8Z1 CAE C CR16 0 -40.512 69.212 6.283 -8Z1 CAF C CR6 0 -41.066 70.489 6.327 -8Z1 CAG C CT 0 -42.120 70.836 7.337 -8Z1 FAI F F 0 -42.090 72.112 7.710 -8Z1 FAJ F F 0 -42.021 70.136 8.465 -8Z1 FAH F F 0 -43.351 70.620 6.885 -8Z1 CAB C CR16 0 -40.635 71.432 5.402 -8Z1 CAA C CR6 0 -39.653 71.110 4.457 -8Z1 NBA N NR5 0 -39.228 72.052 3.549 -8Z1 CBB C CH2 0 -38.485 71.741 2.333 -8Z1 CBC C CH2 0 -38.450 73.048 1.570 -8Z1 CBD C CH2 0 -38.589 74.108 2.618 -8Z1 CBE C CH2 0 -39.463 73.485 3.684 -8Z1 H1 H H 0 -38.851 64.930 1.531 -8Z1 H2 H H 0 -40.241 65.320 1.936 -8Z1 H3 H H 0 -34.984 66.599 3.382 -8Z1 H4 H H 0 -37.154 69.595 6.808 -8Z1 H5 H H 0 -35.606 69.814 6.570 -8Z1 H6 H H 0 -36.102 68.676 7.551 -8Z1 H7 H H 0 -40.134 66.519 6.738 -8Z1 H8 H H 0 -37.952 64.957 5.942 -8Z1 H9 H H 0 -39.492 64.580 5.939 -8Z1 H10 H H 0 -38.695 64.647 7.305 -8Z1 H11 H H 0 -38.639 68.008 7.928 -8Z1 H12 H H 0 -37.584 66.826 7.870 -8Z1 H13 H H 0 -38.965 66.623 8.624 -8Z1 H14 H H 0 -38.451 69.594 3.808 -8Z1 H15 H H 0 -40.806 68.570 6.911 -8Z1 H16 H H 0 -41.010 72.298 5.420 -8Z1 H17 H H 0 -37.575 71.435 2.548 -8Z1 H18 H H 0 -38.942 71.042 1.812 -8Z1 H19 H H 0 -39.187 73.095 0.927 -8Z1 H20 H H 0 -37.603 73.145 1.088 -8Z1 H21 H H 0 -39.012 74.909 2.247 -8Z1 H22 H H 0 -37.714 74.352 2.984 -8Z1 H23 H H 0 -39.204 73.800 4.580 -8Z1 H24 H H 0 -40.411 73.701 3.533 +8Z1 NAU N1 N NSP 0 -42.210 66.834 4.058 +8Z1 CAT C1 C CSP 0 -41.068 66.796 4.112 +8Z1 CAP C2 C CR6 0 -39.650 66.747 4.179 +8Z1 CAO C3 C CR6 0 -38.984 66.063 3.200 +8Z1 NAY N2 N NH2 0 -39.497 65.325 2.204 +8Z1 OAN O1 O O 0 -37.616 66.043 3.102 +8Z1 CAM C4 C CR56 0 -36.934 66.832 3.982 +8Z1 NAX N3 N NH1 0 -35.612 67.032 3.883 +8Z1 NAW N4 N N20 0 -35.231 67.858 4.883 +8Z1 CAV C5 C CR5 0 -36.295 68.160 5.614 +8Z1 CAZ C6 C CH3 0 -36.173 69.068 6.796 +8Z1 CAL C7 C CR56 0 -37.432 67.502 5.083 +8Z1 CAK C8 C CT 0 -38.917 67.420 5.385 +8Z1 CAQ C9 C CH1 0 -39.144 66.430 6.620 +8Z1 CAS C10 C CH3 0 -38.657 64.958 6.477 +8Z1 CAR C11 C CH3 0 -38.670 66.931 8.009 +8Z1 CAD C12 C CR6 0 -39.565 68.842 5.427 +8Z1 CAC C13 C CR16 0 -39.116 69.805 4.517 +8Z1 CAE C14 C CR16 0 -40.618 69.219 6.264 +8Z1 CAF C15 C CR6 0 -41.168 70.497 6.254 +8Z1 CAG C16 C CT 0 -42.288 70.863 7.185 +8Z1 FAI F1 F F 0 -42.255 72.122 7.596 +8Z1 FAJ F2 F F 0 -42.311 70.169 8.313 +8Z1 FAH F3 F F 0 -43.480 70.698 6.640 +8Z1 CAB C17 C CR16 0 -40.683 71.427 5.344 +8Z1 CAA C18 C CR6 0 -39.634 71.108 4.470 +8Z1 NBA N5 N NH0 0 -39.143 72.055 3.546 +8Z1 CBB C19 C CH2 0 -38.255 71.749 2.420 +8Z1 CBC C20 C CH2 0 -38.222 73.016 1.589 +8Z1 CBD C21 C CH2 0 -38.522 74.109 2.554 +8Z1 CBE C22 C CH2 0 -39.478 73.482 3.549 +8Z1 H1 H1 H H 0 -38.972 64.936 1.624 +8Z1 H2 H2 H H 0 -40.357 65.218 2.122 +8Z1 H3 H3 H H 0 -35.054 66.719 3.278 +8Z1 H4 H4 H H 0 -36.996 69.564 6.909 +8Z1 H5 H5 H H 0 -35.443 69.686 6.655 +8Z1 H6 H6 H H 0 -36.002 68.544 7.590 +8Z1 H7 H7 H H 0 -40.124 66.336 6.733 +8Z1 H8 H8 H H 0 -38.950 64.435 7.245 +8Z1 H9 H9 H H 0 -37.686 64.934 6.422 +8Z1 H10 H10 H H 0 -39.032 64.560 5.675 +8Z1 H11 H11 H H 0 -38.842 67.882 8.092 +8Z1 H12 H12 H H 0 -37.717 66.770 8.116 +8Z1 H13 H13 H H 0 -39.156 66.461 8.710 +8Z1 H14 H14 H H 0 -38.418 69.571 3.936 +8Z1 H15 H15 H H 0 -40.956 68.592 6.876 +8Z1 H16 H16 H H 0 -41.053 72.291 5.327 +8Z1 H17 H17 H H 0 -37.356 71.515 2.744 +8Z1 H18 H18 H H 0 -38.608 70.995 1.894 +8Z1 H19 H19 H H 0 -37.338 73.143 1.185 +8Z1 H20 H20 H H 0 -38.895 72.984 0.877 +8Z1 H21 H21 H H 0 -38.942 74.869 2.100 +8Z1 H22 H22 H H 0 -37.705 74.417 3.000 +8Z1 H23 H23 H H 0 -40.413 73.618 3.276 +8Z1 H24 H24 H H 0 -39.351 73.867 4.446 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8Z1 NAU N(CC[6]) +8Z1 CAT C(C[6]C[6]2)(N) +8Z1 CAP C[6](C[6]C[5a,6]C[6a]C)(C[6]O[6]N)(CN){4|C<3>} +8Z1 CAO C[6](O[6]C[5a,6])(C[6]C[6]C)(NHH){1|C<4>,1|N<3>,2|C<3>} +8Z1 NAY N(C[6]C[6]O[6])(H)2 +8Z1 OAN O[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]N){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|N<2>} +8Z1 CAM C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a]H)(O[6]C[6]){1|N<3>,2|C<3>,2|C<4>} +8Z1 NAX N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a])(H){1|C<3>,2|C<4>} +8Z1 NAW N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H){1|C<4>,1|O<2>} +8Z1 CAV C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +8Z1 CAZ C(C[5a]C[5a,6]N[5a])(H)3 +8Z1 CAL C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]C)(C[5a]N[5a]C){1|C<2>,1|H<1>,3|C<3>} +8Z1 CAK C[6](C[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]C)(CCCH){1|C<4>,1|N<2>,1|O<2>,2|C<3>,2|H<1>,2|N<3>} +8Z1 CAQ C(C[6]C[5a,6]C[6a]C[6])(CH3)2(H) +8Z1 CAS C(CC[6]CH)(H)3 +8Z1 CAR C(CC[6]CH)(H)3 +8Z1 CAD C[6a](C[6]C[5a,6]C[6]C)(C[6a]C[6a]H)2{1|C<2>,1|C<4>,1|N<3>,4|C<3>} +8Z1 CAC C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]N[5])(H){2|H<1>,3|C<3>,3|C<4>} +8Z1 CAE C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]C)(H){1|C<4>,2|H<1>,3|C<3>} +8Z1 CAF C[6a](C[6a]C[6a]H)2(CF3){1|C<3>,1|C<4>,1|N<3>} +8Z1 CAG C(C[6a]C[6a]2)(F)3 +8Z1 FAI F(CC[6a]FF) +8Z1 FAJ F(CC[6a]FF) +8Z1 FAH F(CC[6a]FF) +8Z1 CAB C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]C)(H){1|C<3>,2|C<4>,2|H<1>} +8Z1 CAA C[6a](C[6a]C[6a]H)2(N[5]C[5]2){1|C<3>,4|C<4>,4|H<1>} +8Z1 NBA N[5](C[6a]C[6a]2)(C[5]C[5]HH)2{2|C<3>,6|H<1>} +8Z1 CBB C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(H)2{2|C<3>,4|H<1>} +8Z1 CBC C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,2|H<1>} +8Z1 CBD C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,2|H<1>} +8Z1 CBE C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(H)2{2|C<3>,4|H<1>} +8Z1 H1 H(NC[6]H) +8Z1 H2 H(NC[6]H) +8Z1 H3 H(N[5a]C[5a,6]N[5a]) +8Z1 H4 H(CC[5a]HH) +8Z1 H5 H(CC[5a]HH) +8Z1 H6 H(CC[5a]HH) +8Z1 H7 H(CC[6]CC) +8Z1 H8 H(CCHH) +8Z1 H9 H(CCHH) +8Z1 H10 H(CCHH) +8Z1 H11 H(CCHH) +8Z1 H12 H(CCHH) +8Z1 H13 H(CCHH) +8Z1 H14 H(C[6a]C[6a]2) +8Z1 H15 H(C[6a]C[6a]2) +8Z1 H16 H(C[6a]C[6a]2) +8Z1 H17 H(C[5]C[5]N[5]H) +8Z1 H18 H(C[5]C[5]N[5]H) +8Z1 H19 H(C[5]C[5]2H) +8Z1 H20 H(C[5]C[5]2H) +8Z1 H21 H(C[5]C[5]2H) +8Z1 H22 H(C[5]C[5]2H) +8Z1 H23 H(C[5]C[5]N[5]H) +8Z1 H24 H(C[5]C[5]N[5]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8Z1 CBC CBD SINGLE n 1.500 0.0200 1.500 0.0200 -8Z1 CBB CBC SINGLE n 1.514 0.0135 1.514 0.0135 -8Z1 CBD CBE SINGLE n 1.514 0.0135 1.514 0.0135 -8Z1 CAO NAY SINGLE n 1.337 0.0100 1.337 0.0100 -8Z1 NBA CBE SINGLE n 1.456 0.0100 1.456 0.0100 -8Z1 NBA CBB SINGLE n 1.456 0.0100 1.456 0.0100 -8Z1 CAM NAX SINGLE y 1.340 0.0104 1.340 0.0104 -8Z1 NAX NAW SINGLE y 1.358 0.0119 1.358 0.0119 -8Z1 CAO OAN SINGLE n 1.366 0.0101 1.366 0.0101 -8Z1 OAN CAM SINGLE n 1.367 0.0100 1.367 0.0100 -8Z1 CAP CAO DOUBLE n 1.373 0.0200 1.373 0.0200 -8Z1 CAA NBA SINGLE n 1.367 0.0100 1.367 0.0100 -8Z1 CAM CAL DOUBLE y 1.387 0.0145 1.387 0.0145 -8Z1 NAW CAV DOUBLE y 1.342 0.0100 1.342 0.0100 -8Z1 CAC CAA DOUBLE y 1.394 0.0113 1.394 0.0113 -8Z1 CAD CAC SINGLE y 1.387 0.0100 1.387 0.0100 -8Z1 CAB CAA SINGLE y 1.394 0.0113 1.394 0.0113 -8Z1 CAT CAP SINGLE n 1.413 0.0100 1.413 0.0100 -8Z1 CAP CAK SINGLE n 1.510 0.0182 1.510 0.0182 -8Z1 CAV CAL SINGLE y 1.413 0.0100 1.413 0.0100 -8Z1 CAL CAK SINGLE n 1.500 0.0100 1.500 0.0100 -8Z1 CAV CAZ SINGLE n 1.492 0.0100 1.492 0.0100 -8Z1 NAU CAT TRIPLE n 1.149 0.0200 1.149 0.0200 -8Z1 CAK CAD SINGLE n 1.547 0.0100 1.547 0.0100 -8Z1 CAK CAQ SINGLE n 1.540 0.0145 1.540 0.0145 -8Z1 CAD CAE DOUBLE y 1.387 0.0100 1.387 0.0100 -8Z1 CAF CAB DOUBLE y 1.386 0.0100 1.386 0.0100 -8Z1 CAE CAF SINGLE y 1.386 0.0100 1.386 0.0100 -8Z1 CAF CAG SINGLE n 1.496 0.0100 1.496 0.0100 -8Z1 CAQ CAS SINGLE n 1.522 0.0129 1.522 0.0129 -8Z1 CAQ CAR SINGLE n 1.522 0.0129 1.522 0.0129 -8Z1 CAG FAH SINGLE n 1.329 0.0183 1.329 0.0183 -8Z1 CAG FAI SINGLE n 1.329 0.0183 1.329 0.0183 -8Z1 CAG FAJ SINGLE n 1.329 0.0183 1.329 0.0183 -8Z1 NAY H1 SINGLE n 1.016 0.0100 0.868 0.0193 -8Z1 NAY H2 SINGLE n 1.016 0.0100 0.868 0.0193 -8Z1 NAX H3 SINGLE n 1.016 0.0100 0.888 0.0200 -8Z1 CAZ H4 SINGLE n 1.089 0.0100 0.970 0.0153 -8Z1 CAZ H5 SINGLE n 1.089 0.0100 0.970 0.0153 -8Z1 CAZ H6 SINGLE n 1.089 0.0100 0.970 0.0153 -8Z1 CAQ H7 SINGLE n 1.089 0.0100 0.988 0.0188 -8Z1 CAS H8 SINGLE n 1.089 0.0100 0.973 0.0146 -8Z1 CAS H9 SINGLE n 1.089 0.0100 0.973 0.0146 -8Z1 CAS H10 SINGLE n 1.089 0.0100 0.973 0.0146 -8Z1 CAR H11 SINGLE n 1.089 0.0100 0.973 0.0146 -8Z1 CAR H12 SINGLE n 1.089 0.0100 0.973 0.0146 -8Z1 CAR H13 SINGLE n 1.089 0.0100 0.973 0.0146 -8Z1 CAC H14 SINGLE n 1.082 0.0130 0.943 0.0168 -8Z1 CAE H15 SINGLE n 1.082 0.0130 0.946 0.0100 -8Z1 CAB H16 SINGLE n 1.082 0.0130 0.945 0.0101 -8Z1 CBB H17 SINGLE n 1.089 0.0100 0.984 0.0172 -8Z1 CBB H18 SINGLE n 1.089 0.0100 0.984 0.0172 -8Z1 CBC H19 SINGLE n 1.089 0.0100 0.979 0.0132 -8Z1 CBC H20 SINGLE n 1.089 0.0100 0.979 0.0132 -8Z1 CBD H21 SINGLE n 1.089 0.0100 0.979 0.0132 -8Z1 CBD H22 SINGLE n 1.089 0.0100 0.979 0.0132 -8Z1 CBE H23 SINGLE n 1.089 0.0100 0.984 0.0172 -8Z1 CBE H24 SINGLE n 1.089 0.0100 0.984 0.0172 +8Z1 CBC CBD SINGLE n 1.498 0.0200 1.498 0.0200 +8Z1 CBB CBC SINGLE n 1.516 0.0109 1.516 0.0109 +8Z1 CBD CBE SINGLE n 1.516 0.0109 1.516 0.0109 +8Z1 CAO NAY SINGLE n 1.336 0.0100 1.336 0.0100 +8Z1 NBA CBE SINGLE n 1.459 0.0100 1.459 0.0100 +8Z1 NBA CBB SINGLE n 1.459 0.0100 1.459 0.0100 +8Z1 CAM NAX SINGLE y 1.341 0.0100 1.341 0.0100 +8Z1 NAX NAW SINGLE y 1.358 0.0200 1.358 0.0200 +8Z1 CAO OAN SINGLE n 1.368 0.0100 1.368 0.0100 +8Z1 OAN CAM SINGLE n 1.366 0.0104 1.366 0.0104 +8Z1 CAP CAO DOUBLE n 1.358 0.0100 1.358 0.0100 +8Z1 CAA NBA SINGLE n 1.363 0.0156 1.363 0.0156 +8Z1 CAM CAL DOUBLE y 1.379 0.0155 1.379 0.0155 +8Z1 NAW CAV DOUBLE y 1.329 0.0200 1.329 0.0200 +8Z1 CAC CAA DOUBLE y 1.393 0.0114 1.393 0.0114 +8Z1 CAD CAC SINGLE y 1.391 0.0100 1.391 0.0100 +8Z1 CAB CAA SINGLE y 1.397 0.0100 1.397 0.0100 +8Z1 CAT CAP SINGLE n 1.416 0.0100 1.416 0.0100 +8Z1 CAP CAK SINGLE n 1.522 0.0165 1.522 0.0165 +8Z1 CAV CAL SINGLE y 1.412 0.0100 1.412 0.0100 +8Z1 CAL CAK SINGLE n 1.505 0.0100 1.505 0.0100 +8Z1 CAV CAZ SINGLE n 1.495 0.0100 1.495 0.0100 +8Z1 NAU CAT TRIPLE n 1.144 0.0144 1.144 0.0144 +8Z1 CAK CAD SINGLE n 1.543 0.0100 1.543 0.0100 +8Z1 CAK CAQ SINGLE n 1.542 0.0152 1.542 0.0152 +8Z1 CAD CAE DOUBLE y 1.390 0.0100 1.390 0.0100 +8Z1 CAF CAB DOUBLE y 1.390 0.0200 1.390 0.0200 +8Z1 CAE CAF SINGLE y 1.390 0.0100 1.390 0.0100 +8Z1 CAF CAG SINGLE n 1.497 0.0100 1.497 0.0100 +8Z1 CAQ CAS SINGLE n 1.526 0.0167 1.526 0.0167 +8Z1 CAQ CAR SINGLE n 1.526 0.0167 1.526 0.0167 +8Z1 CAG FAH SINGLE n 1.323 0.0200 1.323 0.0200 +8Z1 CAG FAI SINGLE n 1.323 0.0200 1.323 0.0200 +8Z1 CAG FAJ SINGLE n 1.323 0.0200 1.323 0.0200 +8Z1 NAY H1 SINGLE n 1.013 0.0120 0.872 0.0200 +8Z1 NAY H2 SINGLE n 1.013 0.0120 0.872 0.0200 +8Z1 NAX H3 SINGLE n 1.013 0.0120 0.881 0.0200 +8Z1 CAZ H4 SINGLE n 1.092 0.0100 0.967 0.0110 +8Z1 CAZ H5 SINGLE n 1.092 0.0100 0.967 0.0110 +8Z1 CAZ H6 SINGLE n 1.092 0.0100 0.967 0.0110 +8Z1 CAQ H7 SINGLE n 1.092 0.0100 0.992 0.0178 +8Z1 CAS H8 SINGLE n 1.092 0.0100 0.972 0.0156 +8Z1 CAS H9 SINGLE n 1.092 0.0100 0.972 0.0156 +8Z1 CAS H10 SINGLE n 1.092 0.0100 0.972 0.0156 +8Z1 CAR H11 SINGLE n 1.092 0.0100 0.972 0.0156 +8Z1 CAR H12 SINGLE n 1.092 0.0100 0.972 0.0156 +8Z1 CAR H13 SINGLE n 1.092 0.0100 0.972 0.0156 +8Z1 CAC H14 SINGLE n 1.085 0.0150 0.942 0.0153 +8Z1 CAE H15 SINGLE n 1.085 0.0150 0.941 0.0130 +8Z1 CAB H16 SINGLE n 1.085 0.0150 0.941 0.0103 +8Z1 CBB H17 SINGLE n 1.092 0.0100 0.984 0.0162 +8Z1 CBB H18 SINGLE n 1.092 0.0100 0.984 0.0162 +8Z1 CBC H19 SINGLE n 1.092 0.0100 0.980 0.0127 +8Z1 CBC H20 SINGLE n 1.092 0.0100 0.980 0.0127 +8Z1 CBD H21 SINGLE n 1.092 0.0100 0.980 0.0127 +8Z1 CBD H22 SINGLE n 1.092 0.0100 0.980 0.0127 +8Z1 CBE H23 SINGLE n 1.092 0.0100 0.984 0.0162 +8Z1 CBE H24 SINGLE n 1.092 0.0100 0.984 0.0162 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -151,111 +212,112 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8Z1 CAP CAT NAU 177.512 1.74 -8Z1 CAO CAP CAT 118.787 1.50 -8Z1 CAO CAP CAK 121.623 3.00 -8Z1 CAT CAP CAK 119.591 2.34 -8Z1 NAY CAO OAN 109.961 1.50 -8Z1 NAY CAO CAP 127.668 1.50 -8Z1 OAN CAO CAP 122.371 1.50 -8Z1 CAO NAY H1 120.064 1.50 -8Z1 CAO NAY H2 120.064 1.50 -8Z1 H1 NAY H2 119.872 1.63 -8Z1 CAO OAN CAM 115.727 1.50 -8Z1 NAX CAM OAN 122.898 1.50 -8Z1 NAX CAM CAL 108.005 1.96 -8Z1 OAN CAM CAL 129.097 1.70 -8Z1 CAM NAX NAW 108.507 1.50 -8Z1 CAM NAX H3 126.597 2.36 -8Z1 NAW NAX H3 124.896 1.50 -8Z1 NAX NAW CAV 106.447 1.50 -8Z1 NAW CAV CAL 109.684 1.50 -8Z1 NAW CAV CAZ 121.502 2.32 -8Z1 CAL CAV CAZ 128.814 1.50 -8Z1 CAV CAZ H4 109.564 1.50 -8Z1 CAV CAZ H5 109.564 1.50 -8Z1 CAV CAZ H6 109.564 1.50 -8Z1 H4 CAZ H5 109.368 1.50 -8Z1 H4 CAZ H6 109.368 1.50 -8Z1 H5 CAZ H6 109.368 1.50 -8Z1 CAM CAL CAV 107.358 1.55 -8Z1 CAM CAL CAK 121.988 2.35 -8Z1 CAV CAL CAK 130.654 2.34 -8Z1 CAP CAK CAL 110.054 2.92 -8Z1 CAP CAK CAD 111.501 2.34 -8Z1 CAP CAK CAQ 110.115 2.66 -8Z1 CAL CAK CAD 112.967 1.87 -8Z1 CAL CAK CAQ 111.002 2.24 -8Z1 CAD CAK CAQ 110.263 2.03 -8Z1 CAK CAQ CAS 113.198 2.74 -8Z1 CAK CAQ CAR 113.198 2.74 -8Z1 CAK CAQ H7 109.342 1.50 -8Z1 CAS CAQ CAR 110.284 1.50 -8Z1 CAS CAQ H7 107.250 1.50 -8Z1 CAR CAQ H7 107.250 1.50 -8Z1 CAQ CAS H8 109.595 1.50 -8Z1 CAQ CAS H9 109.595 1.50 -8Z1 CAQ CAS H10 109.595 1.50 -8Z1 H8 CAS H9 109.356 1.50 -8Z1 H8 CAS H10 109.356 1.50 -8Z1 H9 CAS H10 109.356 1.50 -8Z1 CAQ CAR H11 109.595 1.50 -8Z1 CAQ CAR H12 109.595 1.50 -8Z1 CAQ CAR H13 109.595 1.50 -8Z1 H11 CAR H12 109.356 1.50 -8Z1 H11 CAR H13 109.356 1.50 -8Z1 H12 CAR H13 109.356 1.50 -8Z1 CAC CAD CAK 120.670 1.78 -8Z1 CAC CAD CAE 118.661 1.50 -8Z1 CAK CAD CAE 120.670 1.78 -8Z1 CAA CAC CAD 119.875 1.53 -8Z1 CAA CAC H14 120.431 1.50 -8Z1 CAD CAC H14 119.694 1.50 -8Z1 CAD CAE CAF 121.562 1.50 -8Z1 CAD CAE H15 118.965 1.50 -8Z1 CAF CAE H15 119.473 1.50 -8Z1 CAB CAF CAE 118.625 1.50 -8Z1 CAB CAF CAG 120.644 1.50 -8Z1 CAE CAF CAG 120.731 1.50 -8Z1 CAF CAG FAH 112.813 1.50 -8Z1 CAF CAG FAI 112.813 1.50 -8Z1 CAF CAG FAJ 112.813 1.50 -8Z1 FAH CAG FAI 105.974 1.50 -8Z1 FAH CAG FAJ 105.974 1.50 -8Z1 FAI CAG FAJ 105.974 1.50 -8Z1 CAA CAB CAF 120.776 1.50 -8Z1 CAA CAB H16 120.050 1.50 -8Z1 CAF CAB H16 119.174 1.50 -8Z1 NBA CAA CAC 119.749 1.50 -8Z1 NBA CAA CAB 119.749 1.50 -8Z1 CAC CAA CAB 120.501 1.50 -8Z1 CBE NBA CBB 112.723 1.50 -8Z1 CBE NBA CAA 123.638 1.50 -8Z1 CBB NBA CAA 123.638 1.50 -8Z1 CBC CBB NBA 103.849 1.50 -8Z1 CBC CBB H17 111.096 1.50 -8Z1 CBC CBB H18 111.096 1.50 -8Z1 NBA CBB H17 110.981 1.50 -8Z1 NBA CBB H18 110.981 1.50 -8Z1 H17 CBB H18 109.052 1.50 -8Z1 CBD CBC CBB 104.689 2.29 -8Z1 CBD CBC H19 110.800 1.50 -8Z1 CBD CBC H20 110.800 1.50 -8Z1 CBB CBC H19 110.806 1.50 -8Z1 CBB CBC H20 110.806 1.50 -8Z1 H19 CBC H20 108.899 1.50 -8Z1 CBC CBD CBE 104.689 2.29 -8Z1 CBC CBD H21 110.800 1.50 -8Z1 CBC CBD H22 110.800 1.50 -8Z1 CBE CBD H21 110.806 1.50 -8Z1 CBE CBD H22 110.806 1.50 -8Z1 H21 CBD H22 108.899 1.50 -8Z1 CBD CBE NBA 103.849 1.50 -8Z1 CBD CBE H23 111.096 1.50 -8Z1 CBD CBE H24 111.096 1.50 -8Z1 NBA CBE H23 110.981 1.50 -8Z1 NBA CBE H24 110.981 1.50 -8Z1 H23 CBE H24 109.052 1.50 +8Z1 CAP CAT NAU 180.000 3.00 +8Z1 CAO CAP CAT 119.012 1.50 +8Z1 CAO CAP CAK 121.987 3.00 +8Z1 CAT CAP CAK 119.001 3.00 +8Z1 NAY CAO OAN 109.594 1.50 +8Z1 NAY CAO CAP 127.521 1.50 +8Z1 OAN CAO CAP 122.885 1.50 +8Z1 CAO NAY H1 120.116 1.96 +8Z1 CAO NAY H2 120.116 1.96 +8Z1 H1 NAY H2 119.768 3.00 +8Z1 CAO OAN CAM 115.885 1.50 +8Z1 NAX CAM OAN 122.843 2.11 +8Z1 NAX CAM CAL 107.954 3.00 +8Z1 OAN CAM CAL 129.203 1.50 +8Z1 CAM NAX NAW 108.320 2.18 +8Z1 CAM NAX H3 128.566 1.50 +8Z1 NAW NAX H3 123.114 3.00 +8Z1 NAX NAW CAV 109.518 3.00 +8Z1 NAW CAV CAL 109.547 1.50 +8Z1 NAW CAV CAZ 121.905 2.04 +8Z1 CAL CAV CAZ 128.548 1.50 +8Z1 CAV CAZ H4 109.523 1.50 +8Z1 CAV CAZ H5 109.523 1.50 +8Z1 CAV CAZ H6 109.523 1.50 +8Z1 H4 CAZ H5 109.401 1.50 +8Z1 H4 CAZ H6 109.401 1.50 +8Z1 H5 CAZ H6 109.401 1.50 +8Z1 CAM CAL CAV 104.661 1.50 +8Z1 CAM CAL CAK 123.801 3.00 +8Z1 CAV CAL CAK 131.537 3.00 +8Z1 CAP CAK CAL 109.066 3.00 +8Z1 CAP CAK CAD 108.926 3.00 +8Z1 CAP CAK CAQ 109.982 3.00 +8Z1 CAL CAK CAD 112.017 2.58 +8Z1 CAL CAK CAQ 110.911 3.00 +8Z1 CAD CAK CAQ 110.218 3.00 +8Z1 CAK CAQ CAS 113.226 3.00 +8Z1 CAK CAQ CAR 113.226 3.00 +8Z1 CAK CAQ H7 109.325 1.50 +8Z1 CAS CAQ CAR 110.590 1.91 +8Z1 CAS CAQ H7 107.442 1.84 +8Z1 CAR CAQ H7 107.442 1.84 +8Z1 CAQ CAS H8 109.562 1.50 +8Z1 CAQ CAS H9 109.562 1.50 +8Z1 CAQ CAS H10 109.562 1.50 +8Z1 H8 CAS H9 109.348 1.81 +8Z1 H8 CAS H10 109.348 1.81 +8Z1 H9 CAS H10 109.348 1.81 +8Z1 CAQ CAR H11 109.562 1.50 +8Z1 CAQ CAR H12 109.562 1.50 +8Z1 CAQ CAR H13 109.562 1.50 +8Z1 H11 CAR H12 109.348 1.81 +8Z1 H11 CAR H13 109.348 1.81 +8Z1 H12 CAR H13 109.348 1.81 +8Z1 CAC CAD CAK 120.670 3.00 +8Z1 CAC CAD CAE 118.661 1.50 +8Z1 CAK CAD CAE 120.670 3.00 +8Z1 CAA CAC CAD 120.076 3.00 +8Z1 CAA CAC H14 120.312 1.50 +8Z1 CAD CAC H14 119.613 1.50 +8Z1 CAD CAE CAF 121.623 1.50 +8Z1 CAD CAE H15 118.913 1.50 +8Z1 CAF CAE H15 119.464 1.50 +8Z1 CAB CAF CAE 118.673 1.50 +8Z1 CAB CAF CAG 120.477 1.50 +8Z1 CAE CAF CAG 120.850 1.50 +8Z1 CAF CAG FAH 112.985 1.80 +8Z1 CAF CAG FAI 112.985 1.80 +8Z1 CAF CAG FAJ 112.985 1.80 +8Z1 FAH CAG FAI 105.767 3.00 +8Z1 FAH CAG FAJ 105.767 3.00 +8Z1 FAI CAG FAJ 105.767 3.00 +8Z1 CAA CAB CAF 120.579 1.50 +8Z1 CAA CAB H16 119.141 1.50 +8Z1 CAF CAB H16 120.280 1.50 +8Z1 NBA CAA CAC 119.806 1.50 +8Z1 NBA CAA CAB 119.806 1.50 +8Z1 CAC CAA CAB 120.388 1.79 +8Z1 CBE NBA CBB 112.358 1.50 +8Z1 CBE NBA CAA 123.821 2.28 +8Z1 CBB NBA CAA 123.821 2.28 +8Z1 CBC CBB NBA 103.762 1.50 +8Z1 CBC CBB H17 111.236 1.50 +8Z1 CBC CBB H18 111.236 1.50 +8Z1 NBA CBB H17 110.697 1.50 +8Z1 NBA CBB H18 110.697 1.50 +8Z1 H17 CBB H18 108.858 1.50 +8Z1 CBD CBC CBB 104.515 3.00 +8Z1 CBD CBC H19 110.771 1.50 +8Z1 CBD CBC H20 110.771 1.50 +8Z1 CBB CBC H19 110.813 1.50 +8Z1 CBB CBC H20 110.813 1.50 +8Z1 H19 CBC H20 108.871 1.50 +8Z1 CBC CBD CBE 104.515 3.00 +8Z1 CBC CBD H21 110.771 1.50 +8Z1 CBC CBD H22 110.771 1.50 +8Z1 CBE CBD H21 110.813 1.50 +8Z1 CBE CBD H22 110.813 1.50 +8Z1 H21 CBD H22 108.871 1.50 +8Z1 CBD CBE NBA 103.762 1.50 +8Z1 CBD CBE H23 111.236 1.50 +8Z1 CBD CBE H24 111.236 1.50 +8Z1 NBA CBE H23 110.697 1.50 +8Z1 NBA CBE H24 110.697 1.50 +8Z1 H23 CBE H24 108.858 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -266,36 +328,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8Z1 sp2_sp3_3 CAM CAL CAK CAQ -120.000 10.0 6 -8Z1 sp3_sp3_29 CAP CAK CAQ CAS -60.000 10.0 3 -8Z1 sp2_sp3_33 CAC CAD CAK CAQ 30.000 10.0 6 -8Z1 sp3_sp3_40 CAR CAQ CAS H8 60.000 10.0 3 -8Z1 sp3_sp3_46 CAS CAQ CAR H11 180.000 10.0 3 -8Z1 const_sp2_sp2_2 CAA CAC CAD CAK 180.000 5.0 2 -8Z1 const_37 CAC CAD CAE CAF 0.000 10.0 2 -8Z1 const_sp2_sp2_7 NBA CAA CAC CAD 180.000 5.0 2 -8Z1 const_18 CAD CAE CAF CAG 180.000 10.0 2 -8Z1 sp2_sp3_37 CAB CAF CAG FAH 150.000 10.0 6 -8Z1 const_14 CAA CAB CAF CAG 180.000 10.0 2 -8Z1 other_tor_1 NAU CAT CAP CAO 90.000 10.0 1 -8Z1 const_11 NBA CAA CAB CAF 180.000 10.0 2 -8Z1 sp2_sp2_13 CAC CAA NBA CBE 180.000 5.0 2 -8Z1 sp2_sp3_13 CBE NBA CBB CBC 0.000 10.0 6 -8Z1 sp2_sp3_7 CBB NBA CBE CBD 0.000 10.0 6 -8Z1 sp3_sp3_19 NBA CBB CBC CBD -60.000 10.0 3 -8Z1 sp3_sp3_10 CBB CBC CBD CBE 60.000 10.0 3 -8Z1 sp3_sp3_1 CBC CBD CBE NBA -60.000 10.0 3 -8Z1 sp2_sp3_24 CAT CAP CAK CAQ 60.000 10.0 6 -8Z1 sp2_sp2_4 NAY CAO CAP CAT 0.000 5.0 2 -8Z1 sp2_sp2_11 OAN CAO NAY H1 0.000 5.0 2 -8Z1 sp2_sp2_6 NAY CAO OAN CAM 180.000 5.0 2 -8Z1 sp2_sp2_8 NAX CAM OAN CAO 180.000 5.0 2 -8Z1 const_21 CAV CAL CAM NAX 0.000 10.0 2 -8Z1 const_27 OAN CAM NAX NAW 180.000 10.0 2 -8Z1 const_29 CAV NAW NAX CAM 0.000 10.0 2 -8Z1 const_32 CAZ CAV NAW NAX 180.000 10.0 2 -8Z1 sp2_sp3_25 NAW CAV CAZ H4 150.000 10.0 6 -8Z1 const_34 CAM CAL CAV CAZ 180.000 10.0 2 +8Z1 sp2_sp3_1 CAM CAL CAK CAQ -120.000 20.0 6 +8Z1 sp3_sp3_1 CAP CAK CAQ CAS -60.000 10.0 3 +8Z1 sp2_sp3_2 CAC CAD CAK CAQ 30.000 20.0 6 +8Z1 sp3_sp3_2 CAR CAQ CAS H8 60.000 10.0 3 +8Z1 sp3_sp3_3 CAS CAQ CAR H11 180.000 10.0 3 +8Z1 const_0 CAA CAC CAD CAK 180.000 0.0 1 +8Z1 const_1 CAC CAD CAE CAF 0.000 0.0 1 +8Z1 const_2 NBA CAA CAC CAD 180.000 0.0 1 +8Z1 const_3 CAD CAE CAF CAG 180.000 0.0 1 +8Z1 sp2_sp3_3 CAB CAF CAG FAH 150.000 20.0 6 +8Z1 const_4 CAA CAB CAF CAG 180.000 0.0 1 +8Z1 const_5 NBA CAA CAB CAF 180.000 0.0 1 +8Z1 sp2_sp2_1 CAC CAA NBA CBE 180.000 5.0 2 +8Z1 sp2_sp3_4 CBE NBA CBB CBC 0.000 20.0 6 +8Z1 sp2_sp3_5 CBB NBA CBE CBD 0.000 20.0 6 +8Z1 sp3_sp3_4 NBA CBB CBC CBD -60.000 10.0 3 +8Z1 sp3_sp3_5 CBB CBC CBD CBE 60.000 10.0 3 +8Z1 sp3_sp3_6 CBC CBD CBE NBA -60.000 10.0 3 +8Z1 sp2_sp3_6 CAT CAP CAK CAQ 60.000 20.0 6 +8Z1 sp2_sp2_2 NAY CAO CAP CAT 0.000 5.0 1 +8Z1 sp2_sp2_3 OAN CAO NAY H1 0.000 5.0 2 +8Z1 sp2_sp2_4 NAY CAO OAN CAM 180.000 5.0 1 +8Z1 sp2_sp2_5 NAX CAM OAN CAO 180.000 5.0 1 +8Z1 const_6 CAV CAL CAM NAX 0.000 0.0 1 +8Z1 const_7 OAN CAM NAX NAW 180.000 0.0 1 +8Z1 const_8 CAV NAW NAX CAM 0.000 0.0 1 +8Z1 const_9 CAZ CAV NAW NAX 180.000 0.0 1 +8Z1 sp2_sp3_7 NAW CAV CAZ H4 150.000 20.0 6 +8Z1 const_10 CAM CAL CAV CAZ 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -304,70 +366,101 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8Z1 chir_1 CAK CAP CAL CAD negative -8Z1 chir_2 CAQ CAK CAS CAR both -8Z1 chir_3 CAG FAH FAI FAJ both +8Z1 chir_1 CAK CAP CAL CAD negative +8Z1 chir_2 CAQ CAK CAS CAR both +8Z1 chir_3 CAG FAH FAI FAJ both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8Z1 plan-1 CAK 0.020 -8Z1 plan-1 CAL 0.020 -8Z1 plan-1 CAM 0.020 -8Z1 plan-1 CAV 0.020 -8Z1 plan-1 CAZ 0.020 -8Z1 plan-1 H3 0.020 -8Z1 plan-1 NAW 0.020 -8Z1 plan-1 NAX 0.020 -8Z1 plan-1 OAN 0.020 -8Z1 plan-2 CAA 0.020 -8Z1 plan-2 CAB 0.020 -8Z1 plan-2 CAC 0.020 -8Z1 plan-2 CAD 0.020 -8Z1 plan-2 CAE 0.020 -8Z1 plan-2 CAF 0.020 -8Z1 plan-2 CAG 0.020 -8Z1 plan-2 CAK 0.020 -8Z1 plan-2 H14 0.020 -8Z1 plan-2 H15 0.020 -8Z1 plan-2 H16 0.020 -8Z1 plan-2 NBA 0.020 -8Z1 plan-3 CAK 0.020 -8Z1 plan-3 CAO 0.020 -8Z1 plan-3 CAP 0.020 -8Z1 plan-3 CAT 0.020 -8Z1 plan-4 CAO 0.020 -8Z1 plan-4 CAP 0.020 -8Z1 plan-4 NAY 0.020 -8Z1 plan-4 OAN 0.020 -8Z1 plan-5 CAO 0.020 -8Z1 plan-5 H1 0.020 -8Z1 plan-5 H2 0.020 -8Z1 plan-5 NAY 0.020 -8Z1 plan-6 CAA 0.020 -8Z1 plan-6 CBB 0.020 -8Z1 plan-6 CBE 0.020 -8Z1 plan-6 NBA 0.020 +8Z1 plan-1 CAK 0.020 +8Z1 plan-1 CAL 0.020 +8Z1 plan-1 CAM 0.020 +8Z1 plan-1 CAV 0.020 +8Z1 plan-1 CAZ 0.020 +8Z1 plan-1 H3 0.020 +8Z1 plan-1 NAW 0.020 +8Z1 plan-1 NAX 0.020 +8Z1 plan-1 OAN 0.020 +8Z1 plan-2 CAA 0.020 +8Z1 plan-2 CAB 0.020 +8Z1 plan-2 CAC 0.020 +8Z1 plan-2 CAD 0.020 +8Z1 plan-2 CAE 0.020 +8Z1 plan-2 CAF 0.020 +8Z1 plan-2 CAG 0.020 +8Z1 plan-2 CAK 0.020 +8Z1 plan-2 H14 0.020 +8Z1 plan-2 H15 0.020 +8Z1 plan-2 H16 0.020 +8Z1 plan-2 NBA 0.020 +8Z1 plan-3 CAK 0.020 +8Z1 plan-3 CAO 0.020 +8Z1 plan-3 CAP 0.020 +8Z1 plan-3 CAT 0.020 +8Z1 plan-4 CAO 0.020 +8Z1 plan-4 CAP 0.020 +8Z1 plan-4 NAY 0.020 +8Z1 plan-4 OAN 0.020 +8Z1 plan-5 CAO 0.020 +8Z1 plan-5 H1 0.020 +8Z1 plan-5 H2 0.020 +8Z1 plan-5 NAY 0.020 +8Z1 plan-6 CAA 0.020 +8Z1 plan-6 CBB 0.020 +8Z1 plan-6 CBE 0.020 +8Z1 plan-6 NBA 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8Z1 ring-1 CAP NO +8Z1 ring-1 CAO NO +8Z1 ring-1 OAN NO +8Z1 ring-1 CAM NO +8Z1 ring-1 CAL NO +8Z1 ring-1 CAK NO +8Z1 ring-2 CAM YES +8Z1 ring-2 NAX YES +8Z1 ring-2 NAW YES +8Z1 ring-2 CAV YES +8Z1 ring-2 CAL YES +8Z1 ring-3 CAD YES +8Z1 ring-3 CAC YES +8Z1 ring-3 CAE YES +8Z1 ring-3 CAF YES +8Z1 ring-3 CAB YES +8Z1 ring-3 CAA YES +8Z1 ring-4 NBA NO +8Z1 ring-4 CBB NO +8Z1 ring-4 CBC NO +8Z1 ring-4 CBD NO +8Z1 ring-4 CBE NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -8Z1 SMILES ACDLabs 12.01 N#CC=1C(c2c(OC=1N)nnc2C)(c3cc(C(F)(F)F)cc(c3)N4CCCC4)C(C)C -8Z1 InChI InChI 1.03 InChI=1S/C22H24F3N5O/c1-12(2)21(17(11-26)19(27)31-20-18(21)13(3)28-29-20)14-8-15(22(23,24)25)10-16(9-14)30-6-4-5-7-30/h8-10,12H,4-7,27H2,1-3H3,(H,28,29)/t21-/m0/s1 -8Z1 InChIKey InChI 1.03 NOKJZHRLDAOFCV-NRFANRHFSA-N -8Z1 SMILES_CANONICAL CACTVS 3.385 CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)N3CCCC3)C(=C(N)Oc4[nH]nc(C)c14)C#N -8Z1 SMILES CACTVS 3.385 CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)N3CCCC3)C(=C(N)Oc4[nH]nc(C)c14)C#N -8Z1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1c2c([nH]n1)OC(=C([C@@]2(c3cc(cc(c3)N4CCCC4)C(F)(F)F)C(C)C)C#N)N -8Z1 SMILES "OpenEye OEToolkits" 2.0.6 Cc1c2c([nH]n1)OC(=C(C2(c3cc(cc(c3)N4CCCC4)C(F)(F)F)C(C)C)C#N)N +8Z1 SMILES ACDLabs 12.01 "N#CC=1C(c2c(OC=1N)nnc2C)(c3cc(C(F)(F)F)cc(c3)N4CCCC4)C(C)C" +8Z1 InChI InChI 1.03 "InChI=1S/C22H24F3N5O/c1-12(2)21(17(11-26)19(27)31-20-18(21)13(3)28-29-20)14-8-15(22(23,24)25)10-16(9-14)30-6-4-5-7-30/h8-10,12H,4-7,27H2,1-3H3,(H,28,29)/t21-/m0/s1" +8Z1 InChIKey InChI 1.03 NOKJZHRLDAOFCV-NRFANRHFSA-N +8Z1 SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)N3CCCC3)C(=C(N)Oc4[nH]nc(C)c14)C#N" +8Z1 SMILES CACTVS 3.385 "CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)N3CCCC3)C(=C(N)Oc4[nH]nc(C)c14)C#N" +8Z1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2c([nH]n1)OC(=C([C@@]2(c3cc(cc(c3)N4CCCC4)C(F)(F)F)C(C)C)C#N)N" +8Z1 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2c([nH]n1)OC(=C(C2(c3cc(cc(c3)N4CCCC4)C(F)(F)F)C(C)C)C#N)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8Z1 acedrg 243 "dictionary generator" -8Z1 acedrg_database 11 "data source" -8Z1 rdkit 2017.03.2 "Chemoinformatics tool" -8Z1 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8Z1 acedrg 326 "dictionary generator" +8Z1 acedrg_database 12 "data source" +8Z1 rdkit 2023.03.3 "Chemoinformatics tool" +8Z1 servalcat 0.4.120 'optimization tool' diff --git a/9/91R.cif b/9/91R.cif index 98103b1d1..2d603a156 100644 --- a/9/91R.cif +++ b/9/91R.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,134 +7,193 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -91R 91R "[[(2~{R},3~{S},5~{R})-5-[4-[(4~{S})-4,5-bis(oxidanyl)pent-1-ynyl]-2-nitro-pyrrol-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate" NON-POLYMER 52 35 . -# +91R 91R "[[(2~{R},3~{S},5~{R})-5-[4-[(4~{S})-4,5-bis(oxidanyl)pent-1-ynyl]-2-nitro-pyrrol-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate" NON-POLYMER 52 35 . + data_comp_91R -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -91R N N N 1 17.655 -20.591 -5.576 -91R C C CR5 0 18.163 -19.416 -6.147 -91R O O O 0 18.425 -21.312 -4.960 -91R C1 C CR15 0 17.941 -18.097 -5.709 -91R C10 C CH2 0 18.357 -21.152 -8.899 -91R C11 C CH1 0 18.724 -20.620 -10.281 -91R C12 C CH1 0 20.244 -20.561 -10.196 -91R C13 C CH2 0 20.909 -19.573 -11.125 -91R C2 C CR5 0 18.627 -17.257 -6.556 -91R C3 C CSP 0 18.677 -15.839 -6.478 -91R C4 C CSP 0 18.773 -14.651 -6.448 -91R C5 C CH2 0 18.933 -13.193 -6.507 -91R C6 C CH1 0 20.148 -12.812 -7.329 -91R C7 C CH2 0 20.221 -11.330 -7.644 -91R C8 C CR15 0 19.275 -18.059 -7.523 -91R C9 C CH1 0 19.432 -20.560 -7.995 -91R N1 N NR5 0 18.980 -19.378 -7.254 -91R O1 O OC -1 16.468 -20.836 -5.723 -91R O10 O OP -1 18.001 -16.323 -9.913 -91R O11 O O2 0 18.527 -13.986 -10.675 -91R O12 O O 0 18.499 -11.492 -10.643 -91R O13 O OP -1 20.509 -12.724 -11.512 -91R O14 O OP -1 18.366 -12.731 -12.825 -91R O15 O O2 0 20.532 -20.212 -8.827 -91R O2 O OH1 0 21.335 -13.204 -6.638 -91R O3 O OH1 0 21.350 -11.027 -8.460 -91R O4 O OH1 0 18.312 -21.513 -11.311 -91R O5 O O2 0 20.508 -18.223 -10.775 -91R O6 O O 0 20.674 -17.237 -13.097 -91R O7 O OP -1 22.475 -16.740 -11.342 -91R O8 O O2 0 20.153 -15.795 -11.100 -91R O9 O O 0 18.016 -15.721 -12.422 -91R P P P 0 21.042 -17.003 -11.669 -91R P1 P P 0 18.573 -15.542 -11.049 -91R P2 P P 0 19.002 -12.658 -11.458 -91R H4 H H 0 17.419 -17.835 -4.970 -91R H12 H H 0 17.466 -20.852 -8.632 -91R H13 H H 0 18.383 -22.129 -8.881 -91R H2 H H 0 18.342 -19.720 -10.424 -91R H3 H H 0 20.613 -21.458 -10.383 -91R H15 H H 0 20.647 -19.768 -12.058 -91R H16 H H 0 21.891 -19.660 -11.052 -91R H5 H H 0 19.027 -12.839 -5.595 -91R H6 H H 0 18.127 -12.795 -6.906 -91R H H H 0 20.118 -13.311 -8.185 -91R H8 H H 0 20.283 -10.817 -6.802 -91R H9 H H 0 19.398 -11.052 -8.114 -91R H11 H H 0 19.816 -17.748 -8.227 -91R H1 H H 0 19.721 -21.248 -7.350 -91R H7 H H 0 21.396 -12.786 -5.901 -91R H10 H H 0 21.452 -10.188 -8.471 -91R H14 H H 0 17.465 -21.569 -11.305 +91R N N1 N NH0 1 18.137 -20.716 -5.235 +91R C C1 C CR5 0 18.541 -19.591 -6.011 +91R O O1 O O 0 18.331 -21.861 -5.625 +91R C1 C2 C CR15 0 18.340 -18.276 -5.602 +91R C10 C3 C CH2 0 18.486 -21.231 -8.964 +91R C11 C4 C CH1 0 18.721 -20.665 -10.363 +91R C12 C5 C CH1 0 20.247 -20.520 -10.400 +91R C13 C6 C CH2 0 20.807 -19.472 -11.335 +91R C2 C7 C CR5 0 18.836 -17.428 -6.567 +91R C3 C8 C CSP 0 18.810 -16.004 -6.498 +91R C4 C9 C CSP 0 18.809 -14.809 -6.472 +91R C5 C10 C CH2 0 18.829 -13.344 -6.470 +91R C6 C11 C CH1 0 19.978 -12.790 -7.301 +91R C7 C12 C CH2 0 19.867 -11.300 -7.583 +91R C8 C13 C CR15 0 19.347 -18.211 -7.582 +91R C9 C14 C CH1 0 19.610 -20.632 -8.127 +91R N1 N2 N NH0 0 19.183 -19.539 -7.263 +91R O1 O2 O OC -1 17.587 -20.491 -4.162 +91R O10 O3 O OP -1 18.026 -16.106 -9.783 +91R O11 O4 O O2 0 18.594 -13.821 -10.621 +91R O12 O5 O O 0 18.495 -11.319 -10.732 +91R O13 O6 O OP -1 20.604 -12.539 -11.392 +91R O14 O7 O OP -1 18.554 -12.676 -12.857 +91R O15 O8 O O2 0 20.620 -20.197 -9.042 +91R O2 O9 O OH1 0 21.236 -13.016 -6.654 +91R O3 O10 O OH1 0 20.933 -10.848 -8.412 +91R O4 O11 O OH1 0 18.292 -21.563 -11.385 +91R O5 O12 O O2 0 20.366 -18.147 -10.937 +91R O6 O13 O O 0 20.464 -17.017 -13.197 +91R O7 O14 O OP -1 22.374 -16.737 -11.522 +91R O8 O15 O O2 0 20.121 -15.718 -11.090 +91R O9 O16 O O 0 17.928 -15.575 -12.281 +91R P P1 P P 0 20.923 -16.913 -11.788 +91R P1 P2 P P 0 18.559 -15.386 -10.959 +91R P2 P3 P P 0 19.089 -12.517 -11.447 +91R H4 H4 H H 0 17.941 -17.984 -4.814 +91R H12 H12 H H 0 18.538 -22.200 -8.965 +91R H13 H13 H H 0 17.620 -20.962 -8.620 +91R H2 H2 H H 0 18.275 -19.784 -10.465 +91R H3 H3 H H 0 20.648 -21.393 -10.646 +91R H15 H15 H H 0 21.797 -19.513 -11.317 +91R H16 H16 H H 0 20.506 -19.660 -12.261 +91R H5 H5 H H 0 17.975 -13.012 -6.827 +91R H6 H6 H H 0 18.928 -13.010 -5.553 +91R H H H H 0 19.986 -13.274 -8.167 +91R H8 H8 H H 0 19.013 -11.110 -8.031 +91R H9 H9 H H 0 19.888 -10.801 -6.736 +91R H11 H11 H H 0 19.747 -17.867 -8.361 +91R H1 H1 H H 0 19.993 -21.345 -7.563 +91R H7 H7 H H 0 21.454 -13.854 -6.669 +91R H10 H10 H H 0 20.840 -10.018 -8.548 +91R H14 H14 H H 0 17.453 -21.555 -11.439 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +91R N N(C[5a]C[5a]N[5a])(O)2 +91R C C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(NOO){1|C<2>,1|C<4>,1|O<2>,2|H<1>} +91R O O(NC[5a]O) +91R C1 C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(H){1|C<4>,1|H<1>} +91R C10 C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(H)2{1|C<4>,1|H<1>,2|C<3>} +91R C11 C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +91R C12 C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>} +91R C13 C(C[5]C[5]O[5]H)(OP)(H)2 +91R C2 C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC){1|C<4>,1|N<3>} +91R C3 C(C[5a]C[5a]2)(CC) +91R C4 C(CC[5a])(CCHH) +91R C5 C(CCHO)(CC)(H)2 +91R C6 C(CCHH)(CHHO)(OH)(H) +91R C7 C(CCHO)(OH)(H)2 +91R C8 C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>} +91R C9 C[5](N[5a]C[5a]2)(C[5]C[5]HH)(O[5]C[5])(H){1|C<4>,1|N<3>,1|O<2>,2|C<3>,3|H<1>} +91R N1 N[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(C[5a]C[5a]N){1|C<2>,2|C<4>,3|H<1>} +91R O1 O(NC[5a]O) +91R O10 O(PO3) +91R O11 O(PO3)2 +91R O12 O(PO3) +91R O13 O(PO3) +91R O14 O(PO3) +91R O15 O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){1|O<2>,2|C<3>,3|H<1>} +91R O2 O(CCCH)(H) +91R O3 O(CCHH)(H) +91R O4 O(C[5]C[5]2H)(H) +91R O5 O(CC[5]HH)(PO3) +91R O6 O(PO3) +91R O7 O(PO3) +91R O8 O(PO3)2 +91R O9 O(PO3) +91R P P(OC)(OP)(O)2 +91R P1 P(OP)2(O)2 +91R P2 P(OP)(O)3 +91R H4 H(C[5a]C[5a]2) +91R H12 H(C[5]C[5]2H) +91R H13 H(C[5]C[5]2H) +91R H2 H(C[5]C[5]2O) +91R H3 H(C[5]C[5]O[5]C) +91R H15 H(CC[5]HO) +91R H16 H(CC[5]HO) +91R H5 H(CCCH) +91R H6 H(CCCH) +91R H H(CCCO) +91R H8 H(CCHO) +91R H9 H(CCHO) +91R H11 H(C[5a]C[5a]N[5a]) +91R H1 H(C[5]N[5a]C[5]O[5]) +91R H7 H(OC) +91R H10 H(OC) +91R H14 H(OC[5]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -91R O12 P2 DOUBLE n 1.509 0.0200 1.509 0.0200 -91R O14 P2 SINGLE n 1.509 0.0200 1.509 0.0200 -91R O13 P2 SINGLE n 1.509 0.0200 1.509 0.0200 -91R O11 P2 SINGLE n 1.614 0.0178 1.614 0.0178 -91R O9 P1 DOUBLE n 1.493 0.0157 1.493 0.0157 -91R O6 P DOUBLE n 1.493 0.0122 1.493 0.0122 -91R O11 P1 SINGLE n 1.601 0.0114 1.601 0.0114 -91R O10 P1 SINGLE n 1.493 0.0157 1.493 0.0157 -91R O8 P1 SINGLE n 1.601 0.0114 1.601 0.0114 -91R C13 O5 SINGLE n 1.450 0.0166 1.450 0.0166 -91R C12 C13 SINGLE n 1.509 0.0100 1.509 0.0100 -91R O8 P SINGLE n 1.604 0.0133 1.604 0.0133 -91R O5 P SINGLE n 1.604 0.0133 1.604 0.0133 -91R O7 P SINGLE n 1.493 0.0122 1.493 0.0122 -91R C11 O4 SINGLE n 1.424 0.0100 1.424 0.0100 -91R C11 C12 SINGLE n 1.526 0.0115 1.526 0.0115 -91R C12 O15 SINGLE n 1.442 0.0100 1.442 0.0100 -91R C10 C11 SINGLE n 1.526 0.0101 1.526 0.0101 -91R C9 O15 SINGLE n 1.418 0.0128 1.418 0.0128 -91R C10 C9 SINGLE n 1.521 0.0139 1.521 0.0139 -91R C9 N1 SINGLE n 1.461 0.0136 1.461 0.0136 -91R C8 N1 SINGLE y 1.374 0.0149 1.374 0.0149 -91R C2 C8 DOUBLE y 1.417 0.0200 1.417 0.0200 -91R C N1 SINGLE y 1.375 0.0131 1.375 0.0131 -91R C7 O3 SINGLE n 1.425 0.0100 1.425 0.0100 -91R C6 C7 SINGLE n 1.517 0.0100 1.517 0.0100 -91R C2 C3 SINGLE n 1.421 0.0102 1.421 0.0102 -91R C1 C2 SINGLE y 1.379 0.0200 1.379 0.0200 -91R N O DOUBLE n 1.221 0.0162 1.221 0.0162 -91R C5 C6 SINGLE n 1.515 0.0100 1.515 0.0100 -91R C4 C5 SINGLE n 1.468 0.0104 1.468 0.0104 -91R C3 C4 TRIPLE n 1.192 0.0100 1.192 0.0100 -91R C6 O2 SINGLE n 1.426 0.0165 1.426 0.0165 -91R N C SINGLE n 1.402 0.0200 1.402 0.0200 -91R C C1 DOUBLE y 1.407 0.0200 1.407 0.0200 -91R N O1 SINGLE n 1.221 0.0162 1.221 0.0162 -91R C1 H4 SINGLE n 1.082 0.0130 0.942 0.0152 -91R C10 H12 SINGLE n 1.089 0.0100 0.977 0.0113 -91R C10 H13 SINGLE n 1.089 0.0100 0.977 0.0113 -91R C11 H2 SINGLE n 1.089 0.0100 0.988 0.0189 -91R C12 H3 SINGLE n 1.089 0.0100 0.987 0.0170 -91R C13 H15 SINGLE n 1.089 0.0100 0.989 0.0200 -91R C13 H16 SINGLE n 1.089 0.0100 0.989 0.0200 -91R C5 H5 SINGLE n 1.089 0.0100 0.983 0.0183 -91R C5 H6 SINGLE n 1.089 0.0100 0.983 0.0183 -91R C6 H SINGLE n 1.089 0.0100 0.991 0.0193 -91R C7 H8 SINGLE n 1.089 0.0100 0.988 0.0200 -91R C7 H9 SINGLE n 1.089 0.0100 0.988 0.0200 -91R C8 H11 SINGLE n 1.082 0.0130 0.941 0.0142 -91R C9 H1 SINGLE n 1.089 0.0100 0.986 0.0200 -91R O2 H7 SINGLE n 0.970 0.0120 0.848 0.0200 -91R O3 H10 SINGLE n 0.970 0.0120 0.846 0.0200 -91R O4 H14 SINGLE n 0.970 0.0120 0.849 0.0200 +91R O12 P2 DOUBLE n 1.516 0.0200 1.516 0.0200 +91R O14 P2 SINGLE n 1.516 0.0200 1.516 0.0200 +91R O13 P2 SINGLE n 1.516 0.0200 1.516 0.0200 +91R O11 P2 SINGLE n 1.620 0.0143 1.620 0.0143 +91R O9 P1 DOUBLE n 1.478 0.0100 1.478 0.0100 +91R O6 P DOUBLE n 1.485 0.0100 1.485 0.0100 +91R O11 P1 SINGLE n 1.601 0.0108 1.601 0.0108 +91R O10 P1 SINGLE n 1.478 0.0100 1.478 0.0100 +91R O8 P1 SINGLE n 1.602 0.0126 1.602 0.0126 +91R C13 O5 SINGLE n 1.445 0.0200 1.445 0.0200 +91R C12 C13 SINGLE n 1.507 0.0100 1.507 0.0100 +91R O8 P SINGLE n 1.600 0.0185 1.600 0.0185 +91R O5 P SINGLE n 1.598 0.0100 1.598 0.0100 +91R O7 P SINGLE n 1.485 0.0100 1.485 0.0100 +91R C11 O4 SINGLE n 1.425 0.0128 1.425 0.0128 +91R C11 C12 SINGLE n 1.530 0.0119 1.530 0.0119 +91R C12 O15 SINGLE n 1.444 0.0100 1.444 0.0100 +91R C10 C11 SINGLE n 1.526 0.0100 1.526 0.0100 +91R C9 O15 SINGLE n 1.427 0.0100 1.427 0.0100 +91R C10 C9 SINGLE n 1.519 0.0134 1.519 0.0134 +91R C9 N1 SINGLE n 1.451 0.0100 1.451 0.0100 +91R C8 N1 SINGLE y 1.366 0.0200 1.366 0.0200 +91R C2 C8 DOUBLE y 1.390 0.0177 1.390 0.0177 +91R C N1 SINGLE y 1.378 0.0188 1.378 0.0188 +91R C7 O3 SINGLE n 1.424 0.0117 1.424 0.0117 +91R C6 C7 SINGLE n 1.517 0.0113 1.517 0.0113 +91R C2 C3 SINGLE n 1.426 0.0100 1.426 0.0100 +91R C1 C2 SINGLE y 1.387 0.0200 1.387 0.0200 +91R N O DOUBLE n 1.225 0.0106 1.225 0.0106 +91R C5 C6 SINGLE n 1.516 0.0119 1.516 0.0119 +91R C4 C5 SINGLE n 1.465 0.0100 1.465 0.0100 +91R C3 C4 TRIPLE n 1.196 0.0100 1.196 0.0100 +91R C6 O2 SINGLE n 1.427 0.0184 1.427 0.0184 +91R N C SINGLE n 1.417 0.0100 1.417 0.0100 +91R C C1 DOUBLE y 1.377 0.0200 1.377 0.0200 +91R N O1 SINGLE n 1.225 0.0106 1.225 0.0106 +91R C1 H4 SINGLE n 1.085 0.0150 0.930 0.0100 +91R C10 H12 SINGLE n 1.092 0.0100 0.970 0.0100 +91R C10 H13 SINGLE n 1.092 0.0100 0.970 0.0100 +91R C11 H2 SINGLE n 1.092 0.0100 0.991 0.0181 +91R C12 H3 SINGLE n 1.092 0.0100 0.990 0.0200 +91R C13 H15 SINGLE n 1.092 0.0100 0.991 0.0200 +91R C13 H16 SINGLE n 1.092 0.0100 0.991 0.0200 +91R C5 H5 SINGLE n 1.092 0.0100 0.981 0.0200 +91R C5 H6 SINGLE n 1.092 0.0100 0.981 0.0200 +91R C6 H SINGLE n 1.092 0.0100 0.992 0.0200 +91R C7 H8 SINGLE n 1.092 0.0100 0.983 0.0103 +91R C7 H9 SINGLE n 1.092 0.0100 0.983 0.0103 +91R C8 H11 SINGLE n 1.085 0.0150 0.942 0.0157 +91R C9 H1 SINGLE n 1.092 0.0100 0.987 0.0107 +91R O2 H7 SINGLE n 0.972 0.0180 0.864 0.0200 +91R O3 H10 SINGLE n 0.972 0.0180 0.846 0.0200 +91R O4 H14 SINGLE n 0.972 0.0180 0.839 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -143,99 +201,100 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -91R O N C 118.128 1.50 -91R O N O1 123.744 1.50 -91R C N O1 118.128 1.50 -91R N1 C N 124.655 1.89 -91R N1 C C1 108.039 2.30 -91R N C C1 127.306 2.16 -91R C2 C1 C 107.646 1.50 -91R C2 C1 H4 126.090 1.50 -91R C C1 H4 126.264 1.50 -91R C11 C10 C9 102.967 1.50 -91R C11 C10 H12 111.194 1.50 -91R C11 C10 H13 111.194 1.50 -91R C9 C10 H12 111.139 1.50 -91R C9 C10 H13 111.139 1.50 -91R H12 C10 H13 109.148 1.50 -91R O4 C11 C12 110.527 2.37 -91R O4 C11 C10 111.424 1.96 -91R O4 C11 H2 110.713 1.50 -91R C12 C11 C10 102.433 1.50 -91R C12 C11 H2 110.775 1.50 -91R C10 C11 H2 110.846 1.50 -91R C13 C12 C11 114.866 1.63 -91R C13 C12 O15 109.123 1.50 -91R C13 C12 H3 108.268 1.50 -91R C11 C12 O15 105.506 1.50 -91R C11 C12 H3 109.069 1.50 -91R O15 C12 H3 108.947 1.50 -91R O5 C13 C12 109.342 1.50 -91R O5 C13 H15 109.845 1.50 -91R O5 C13 H16 109.845 1.50 -91R C12 C13 H15 109.624 1.50 -91R C12 C13 H16 109.624 1.50 -91R H15 C13 H16 108.472 1.50 -91R C8 C2 C3 126.017 1.89 -91R C8 C2 C1 107.966 2.27 -91R C3 C2 C1 126.017 1.89 -91R C2 C3 C4 177.524 1.50 -91R C5 C4 C3 176.661 1.84 -91R C6 C5 C4 110.326 2.62 -91R C6 C5 H5 109.492 1.50 -91R C6 C5 H6 109.492 1.50 -91R C4 C5 H5 108.676 3.00 -91R C4 C5 H6 108.676 3.00 -91R H5 C5 H6 107.947 1.50 -91R C7 C6 C5 113.504 1.50 -91R C7 C6 O2 109.314 1.96 -91R C7 C6 H 108.656 1.50 -91R C5 C6 O2 109.489 1.87 -91R C5 C6 H 108.682 1.50 -91R O2 C6 H 108.183 1.96 -91R O3 C7 C6 111.469 1.50 -91R O3 C7 H8 109.268 1.50 -91R O3 C7 H9 109.268 1.50 -91R C6 C7 H8 109.582 1.50 -91R C6 C7 H9 109.582 1.50 -91R H8 C7 H9 108.313 1.50 -91R N1 C8 C2 108.039 2.30 -91R N1 C8 H11 125.704 1.50 -91R C2 C8 H11 126.257 1.50 -91R O15 C9 C10 106.091 1.50 -91R O15 C9 N1 108.771 1.50 -91R O15 C9 H1 109.409 1.50 -91R C10 C9 N1 113.527 1.51 -91R C10 C9 H1 109.265 1.50 -91R N1 C9 H1 109.222 1.50 -91R C9 N1 C8 125.845 2.24 -91R C9 N1 C 125.845 2.24 -91R C8 N1 C 108.309 2.04 -91R P2 O11 P1 132.584 3.00 -91R C12 O15 C9 109.426 1.50 -91R C6 O2 H7 109.265 3.00 -91R C7 O3 H10 108.280 3.00 -91R C11 O4 H14 109.026 2.38 -91R C13 O5 P 118.553 2.41 -91R P1 O8 P 132.542 3.00 -91R O6 P O8 108.816 2.14 -91R O6 P O5 109.410 1.50 -91R O6 P O7 118.411 2.35 -91R O8 P O5 101.065 1.97 -91R O8 P O7 108.816 2.14 -91R O5 P O7 109.410 1.50 -91R O9 P1 O11 108.678 2.29 -91R O9 P1 O10 119.630 1.50 -91R O9 P1 O8 108.678 2.29 -91R O11 P1 O10 108.678 2.29 -91R O11 P1 O8 100.890 2.10 -91R O10 P1 O8 108.678 2.29 -91R O12 P2 O14 112.716 1.50 -91R O12 P2 O13 112.716 1.50 -91R O12 P2 O11 105.965 2.38 -91R O14 P2 O13 112.716 1.50 -91R O14 P2 O11 105.965 2.38 -91R O13 P2 O11 105.965 2.38 +91R O N C 118.157 3.00 +91R O N O1 123.685 1.67 +91R C N O1 118.158 3.00 +91R N1 C N 124.991 3.00 +91R N1 C C1 107.689 1.50 +91R N C C1 127.320 3.00 +91R C2 C1 C 108.029 3.00 +91R C2 C1 H4 124.638 2.35 +91R C C1 H4 127.333 1.50 +91R C11 C10 C9 102.805 2.11 +91R C11 C10 H12 111.186 1.50 +91R C11 C10 H13 111.186 1.50 +91R C9 C10 H12 110.765 1.50 +91R C9 C10 H13 110.765 1.50 +91R H12 C10 H13 109.191 1.50 +91R O4 C11 C12 110.611 3.00 +91R O4 C11 C10 111.092 3.00 +91R O4 C11 H2 110.786 1.88 +91R C12 C11 C10 102.567 1.50 +91R C12 C11 H2 110.734 1.65 +91R C10 C11 H2 110.933 1.50 +91R C13 C12 C11 113.954 2.40 +91R C13 C12 O15 109.154 1.50 +91R C13 C12 H3 108.351 1.59 +91R C11 C12 O15 105.638 1.50 +91R C11 C12 H3 109.033 1.50 +91R O15 C12 H3 109.120 1.50 +91R O5 C13 C12 109.454 1.61 +91R O5 C13 H15 109.882 1.50 +91R O5 C13 H16 109.882 1.50 +91R C12 C13 H15 109.589 1.50 +91R C12 C13 H16 109.589 1.50 +91R H15 C13 H16 108.471 1.50 +91R C8 C2 C3 127.893 3.00 +91R C8 C2 C1 107.662 1.50 +91R C3 C2 C1 124.445 1.69 +91R C2 C3 C4 180.000 3.00 +91R C5 C4 C3 180.000 3.00 +91R C6 C5 C4 110.534 3.00 +91R C6 C5 H5 107.067 3.00 +91R C6 C5 H6 107.067 3.00 +91R C4 C5 H5 109.104 3.00 +91R C4 C5 H6 109.104 3.00 +91R H5 C5 H6 107.891 1.50 +91R C7 C6 C5 112.491 1.93 +91R C7 C6 O2 109.162 3.00 +91R C7 C6 H 108.615 1.79 +91R C5 C6 O2 110.524 1.50 +91R C5 C6 H 107.654 2.06 +91R O2 C6 H 108.176 3.00 +91R O3 C7 C6 111.540 1.86 +91R O3 C7 H8 109.147 1.50 +91R O3 C7 H9 109.147 1.50 +91R C6 C7 H8 109.594 1.50 +91R C6 C7 H9 109.594 1.50 +91R H8 C7 H9 108.342 2.03 +91R N1 C8 C2 108.167 3.00 +91R N1 C8 H11 126.328 1.50 +91R C2 C8 H11 125.505 3.00 +91R O15 C9 C10 106.473 1.50 +91R O15 C9 N1 109.196 2.19 +91R O15 C9 H1 109.069 1.50 +91R C10 C9 N1 114.548 1.50 +91R C10 C9 H1 109.085 1.50 +91R N1 C9 H1 109.029 1.50 +91R C9 N1 C8 125.773 3.00 +91R C9 N1 C 125.773 3.00 +91R C8 N1 C 108.454 3.00 +91R P2 O11 P1 132.613 3.00 +91R C12 O15 C9 109.799 1.91 +91R C6 O2 H7 109.126 3.00 +91R C7 O3 H10 108.800 3.00 +91R C11 O4 H14 108.690 3.00 +91R C13 O5 P 116.362 1.50 +91R P1 O8 P 133.108 3.00 +91R O6 P O8 109.053 3.00 +91R O6 P O5 109.340 2.31 +91R O6 P O7 118.805 3.00 +91R O8 P O5 100.137 3.00 +91R O8 P O7 109.053 3.00 +91R O5 P O7 109.340 2.31 +91R O9 P1 O11 108.634 3.00 +91R O9 P1 O10 119.776 1.50 +91R O9 P1 O8 108.634 3.00 +91R O11 P1 O10 108.634 3.00 +91R O11 P1 O8 100.990 3.00 +91R O10 P1 O8 108.634 3.00 +91R O12 P2 O14 112.609 3.00 +91R O12 P2 O13 112.609 3.00 +91R O12 P2 O11 106.004 3.00 +91R O14 P2 O13 112.609 3.00 +91R O14 P2 O11 106.004 3.00 +91R O13 P2 O11 106.004 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -246,33 +305,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -91R sp2_sp2_1 N1 C N O 180.000 5.0 2 -91R sp3_sp3_85 C3 C4 C5 C6 180.000 10.0 3 -91R sp3_sp3_76 C4 C5 C6 C7 180.000 10.0 3 -91R sp3_sp3_67 C5 C6 C7 O3 180.000 10.0 3 -91R sp3_sp3_88 C7 C6 O2 H7 180.000 10.0 3 -91R sp3_sp3_64 C6 C7 O3 H10 180.000 10.0 3 -91R const_sp2_sp2_6 C2 C8 N1 C9 180.000 5.0 2 -91R sp2_sp3_1 C8 N1 C9 O15 150.000 10.0 6 -91R sp3_sp3_22 C10 C9 O15 C12 -60.000 10.0 3 -91R sp3_sp3_30 P2 O11 P1 O9 60.000 10.0 3 -91R sp3_sp3_27 P1 O11 P2 O12 60.000 10.0 3 -91R const_sp2_sp2_4 N C N1 C9 0.000 5.0 2 -91R const_19 N C C1 C2 180.000 10.0 2 -91R sp3_sp3_51 C13 O5 P O6 60.000 10.0 3 -91R sp3_sp3_48 P1 O8 P O6 60.000 10.0 3 -91R sp3_sp3_33 P O8 P1 O9 60.000 10.0 3 -91R const_14 C C1 C2 C3 180.000 10.0 2 -91R sp3_sp3_55 C11 C10 C9 O15 180.000 10.0 3 -91R sp3_sp3_2 C9 C10 C11 O4 180.000 10.0 3 -91R sp3_sp3_52 C12 C11 O4 H14 180.000 10.0 3 -91R sp3_sp3_14 O4 C11 C12 C13 -60.000 10.0 3 -91R sp3_sp3_20 C13 C12 O15 C9 -60.000 10.0 3 -91R sp3_sp3_37 C11 C12 C13 O5 180.000 10.0 3 -91R sp3_sp3_34 C12 C13 O5 P 180.000 10.0 3 -91R const_11 C3 C2 C8 N1 180.000 10.0 2 -91R other_tor_1 C4 C3 C2 C8 90.000 10.0 1 -91R other_tor_3 C2 C3 C4 C5 180.000 10.0 1 +91R sp2_sp2_1 N1 C N O 180.000 5.0 2 +91R sp3_sp3_1 C4 C5 C6 C7 180.000 10.0 3 +91R sp3_sp3_2 C5 C6 C7 O3 180.000 10.0 3 +91R sp3_sp3_3 C7 C6 O2 H7 180.000 10.0 3 +91R sp3_sp3_4 C6 C7 O3 H10 180.000 10.0 3 +91R const_0 C2 C8 N1 C9 180.000 0.0 1 +91R sp2_sp3_1 C8 N1 C9 O15 150.000 20.0 6 +91R sp3_sp3_5 C10 C9 O15 C12 -60.000 10.0 3 +91R sp3_sp3_6 P2 O11 P1 O9 60.000 10.0 3 +91R sp3_sp3_7 P1 O11 P2 O12 60.000 10.0 3 +91R const_1 N C N1 C9 0.000 0.0 1 +91R const_2 N C C1 C2 180.000 0.0 1 +91R sp3_sp3_8 C13 O5 P O6 60.000 10.0 3 +91R sp3_sp3_9 P1 O8 P O6 60.000 10.0 3 +91R sp3_sp3_10 P O8 P1 O9 60.000 10.0 3 +91R const_3 C C1 C2 C3 180.000 0.0 1 +91R sp3_sp3_11 C11 C10 C9 O15 180.000 10.0 3 +91R sp3_sp3_12 C9 C10 C11 O4 180.000 10.0 3 +91R sp3_sp3_13 C12 C11 O4 H14 180.000 10.0 3 +91R sp3_sp3_14 O4 C11 C12 C13 -60.000 10.0 3 +91R sp3_sp3_15 C13 C12 O15 C9 -60.000 10.0 3 +91R sp3_sp3_16 C11 C12 C13 O5 180.000 10.0 3 +91R sp3_sp3_17 C12 C13 O5 P 180.000 10.0 3 +91R const_4 C3 C2 C8 N1 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -281,50 +338,69 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -91R chir_1 C11 O4 C12 C10 positive -91R chir_2 C12 O15 C11 C13 negative -91R chir_3 C6 O2 C7 C5 positive -91R chir_4 C9 O15 N1 C10 negative -91R chir_5 P O8 O5 O7 both -91R chir_6 P1 O8 O11 O10 both -91R chir_7 P2 O11 O14 O13 both +91R chir_1 C11 O4 C12 C10 positive +91R chir_2 C12 O15 C11 C13 negative +91R chir_3 C6 O2 C7 C5 positive +91R chir_4 C9 O15 N1 C10 negative +91R chir_5 P O8 O5 O7 both +91R chir_6 P1 O8 O11 O10 both +91R chir_7 P2 O11 O14 O13 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -91R plan-1 C 0.020 -91R plan-1 C1 0.020 -91R plan-1 C2 0.020 -91R plan-1 C3 0.020 -91R plan-1 C8 0.020 -91R plan-1 C9 0.020 -91R plan-1 H11 0.020 -91R plan-1 H4 0.020 -91R plan-1 N 0.020 -91R plan-1 N1 0.020 -91R plan-2 C 0.020 -91R plan-2 N 0.020 -91R plan-2 O 0.020 -91R plan-2 O1 0.020 +91R plan-1 C 0.020 +91R plan-1 C1 0.020 +91R plan-1 C2 0.020 +91R plan-1 C3 0.020 +91R plan-1 C8 0.020 +91R plan-1 C9 0.020 +91R plan-1 H11 0.020 +91R plan-1 H4 0.020 +91R plan-1 N 0.020 +91R plan-1 N1 0.020 +91R plan-2 C 0.020 +91R plan-2 N 0.020 +91R plan-2 O 0.020 +91R plan-2 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +91R ring-1 C YES +91R ring-1 C1 YES +91R ring-1 C2 YES +91R ring-1 C8 YES +91R ring-1 N1 YES +91R ring-2 C10 NO +91R ring-2 C11 NO +91R ring-2 C12 NO +91R ring-2 C9 NO +91R ring-2 O15 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -91R InChI InChI 1.03 InChI=1S/C14H21N2O16P3/c17-7-10(18)3-1-2-9-4-13(16(20)21)15(6-9)14-5-11(19)12(30-14)8-29-34(25,26)32-35(27,28)31-33(22,23)24/h4,6,10-12,14,17-19H,3,5,7-8H2,(H,25,26)(H,27,28)(H2,22,23,24)/t10-,11-,12+,14+/m0/s1 -91R InChIKey InChI 1.03 JIVPAQSXWIKFCI-CIQGVGRVSA-N -91R SMILES_CANONICAL CACTVS 3.385 OC[C@@H](O)CC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c(c1)[N+]([O-])=O -91R SMILES CACTVS 3.385 OC[CH](O)CC#Cc1cn([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c(c1)[N+]([O-])=O -91R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1c(cn(c1[N+](=O)[O-])[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)C#CC[C@@H](CO)O -91R SMILES "OpenEye OEToolkits" 2.0.6 c1c(cn(c1[N+](=O)[O-])C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)C#CCC(CO)O +91R InChI InChI 1.03 "InChI=1S/C14H21N2O16P3/c17-7-10(18)3-1-2-9-4-13(16(20)21)15(6-9)14-5-11(19)12(30-14)8-29-34(25,26)32-35(27,28)31-33(22,23)24/h4,6,10-12,14,17-19H,3,5,7-8H2,(H,25,26)(H,27,28)(H2,22,23,24)/t10-,11-,12+,14+/m0/s1" +91R InChIKey InChI 1.03 JIVPAQSXWIKFCI-CIQGVGRVSA-N +91R SMILES_CANONICAL CACTVS 3.385 "OC[C@@H](O)CC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c(c1)[N+]([O-])=O" +91R SMILES CACTVS 3.385 "OC[CH](O)CC#Cc1cn([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c(c1)[N+]([O-])=O" +91R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(cn(c1[N+](=O)[O-])[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)C#CC[C@@H](CO)O" +91R SMILES "OpenEye OEToolkits" 2.0.6 "c1c(cn(c1[N+](=O)[O-])C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)C#CCC(CO)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -91R acedrg 243 "dictionary generator" -91R acedrg_database 11 "data source" -91R rdkit 2017.03.2 "Chemoinformatics tool" -91R refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +91R acedrg 326 "dictionary generator" +91R acedrg_database 12 "data source" +91R rdkit 2023.03.3 "Chemoinformatics tool" +91R servalcat 0.4.120 'optimization tool' diff --git a/9/91T.cif b/9/91T.cif index 379dda843..6c138cf3a 100644 --- a/9/91T.cif +++ b/9/91T.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,134 +7,193 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -91T 91T "[[(2~{R},3~{S},5~{R})-5-[4-[(4~{R})-4,5-bis(oxidanyl)pent-1-ynyl]-2-nitro-pyrrol-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate" NON-POLYMER 52 35 . -# +91T 91T "[[(2~{R},3~{S},5~{R})-5-[4-[(4~{R})-4,5-bis(oxidanyl)pent-1-ynyl]-2-nitro-pyrrol-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate" NON-POLYMER 52 35 . + data_comp_91T -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -91T N N N 1 17.039 -20.425 -5.950 -91T C C CR5 0 17.762 -19.276 -6.299 -91T O O O 0 17.635 -21.332 -5.391 -91T C1 C CR15 0 17.640 -17.995 -5.731 -91T C10 C CH2 0 18.077 -20.807 -9.117 -91T C11 C CH1 0 18.565 -20.184 -10.421 -91T C12 C CH1 0 20.077 -20.247 -10.247 -91T C13 C CH2 0 20.865 -19.231 -11.039 -91T C2 C CR5 0 18.533 -17.169 -6.372 -91T C3 C CSP 0 18.739 -15.788 -6.107 -91T C4 C CSP 0 18.965 -14.636 -5.899 -91T C5 C CH2 0 19.324 -13.229 -5.681 -91T C6 C CH1 0 20.484 -12.774 -6.547 -91T C7 C CH2 0 20.184 -12.772 -8.035 -91T C8 C CR15 0 19.212 -17.941 -7.344 -91T C9 C CH1 0 19.132 -20.376 -8.103 -91T N1 N NR5 0 18.723 -19.230 -7.284 -91T O1 O OC -1 15.849 -20.462 -6.222 -91T O10 O OP -1 18.052 -15.708 -9.692 -91T O11 O O2 0 18.554 -13.657 -11.055 -91T O12 O OP -1 18.858 -13.143 -13.480 -91T O13 O O 0 20.573 -12.397 -11.803 -91T O14 O OP -1 18.309 -11.308 -11.855 -91T O15 O O2 0 20.305 -20.047 -8.837 -91T O2 O OH1 0 21.618 -13.605 -6.304 -91T O3 O OH1 0 19.091 -11.912 -8.348 -91T O4 O OH1 0 18.156 -20.950 -11.549 -91T O5 O O2 0 20.523 -17.890 -10.599 -91T O6 O OP -1 22.571 -16.410 -10.695 -91T O7 O O 0 21.153 -16.800 -12.794 -91T O8 O O2 0 20.253 -15.443 -10.875 -91T O9 O O 0 18.195 -15.834 -12.265 -91T P P P 0 21.231 -16.638 -11.311 -91T P1 P P 0 18.667 -15.252 -10.974 -91T P2 P P 0 19.105 -12.565 -12.109 -91T H4 H H 0 17.053 -17.746 -5.037 -91T H13 H H 0 17.193 -20.467 -8.874 -91T H12 H H 0 18.035 -21.780 -9.187 -91T H2 H H 0 18.255 -19.250 -10.501 -91T H3 H H 0 20.394 -21.148 -10.498 -91T H15 H H 0 20.658 -19.330 -12.001 -91T H16 H H 0 21.833 -19.388 -10.910 -91T H5 H H 0 19.560 -13.115 -4.733 -91T H6 H H 0 18.536 -12.671 -5.863 -91T H H H 0 20.728 -11.852 -6.279 -91T H8 H H 0 19.971 -13.688 -8.334 -91T H9 H H 0 20.984 -12.467 -8.529 -91T H11 H H 0 19.880 -17.632 -7.930 -91T H1 H H 0 19.329 -21.137 -7.507 -91T H7 H H 0 22.316 -13.216 -6.588 -91T H10 H H 0 19.151 -11.688 -9.161 -91T H14 H H 0 18.461 -20.588 -12.254 +91T N N1 N NH0 1 -3.116 -4.289 -1.137 +91T C C1 C CR5 0 -2.560 -3.059 -0.679 +91T O O1 O O 0 -2.399 -5.213 -1.500 +91T C1 C2 C CR15 0 -3.337 -1.960 -0.330 +91T C10 C3 C CH2 0 0.529 -3.414 -2.109 +91T C11 C4 C CH1 0 1.651 -2.381 -2.044 +91T C12 C5 C CH1 0 2.183 -2.560 -0.614 +91T C13 C6 C CH2 0 2.762 -1.329 0.044 +91T C2 C7 C CR5 0 -2.511 -0.935 0.073 +91T C3 C8 C CSP 0 -2.960 0.350 0.495 +91T C4 C9 C CSP 0 -3.336 1.436 0.825 +91T C5 C10 C CH2 0 -3.809 2.772 1.198 +91T C6 C11 C CH1 0 -5.323 2.859 1.328 +91T C7 C12 C CH2 0 -6.075 2.796 0.004 +91T C8 C13 C CR15 0 -1.211 -1.392 -0.020 +91T C9 C14 C CH1 0 -0.002 -3.471 -0.684 +91T N1 N2 N NH0 0 -1.216 -2.694 -0.471 +91T O1 O2 O OC -1 -4.338 -4.386 -1.147 +91T O10 O3 O OP -1 5.873 0.932 3.522 +91T O11 O4 O O2 0 6.383 2.421 1.578 +91T O12 O5 O OP -1 6.069 4.838 2.163 +91T O13 O6 O O 0 7.949 3.513 3.202 +91T O14 O7 O OP -1 8.034 4.117 0.753 +91T O15 O8 O O2 0 1.053 -3.013 0.164 +91T O2 O9 O OH1 0 -5.683 4.056 2.030 +91T O3 O10 O OH1 0 -5.832 3.945 -0.803 +91T O4 O11 O OH1 0 2.649 -2.677 -3.019 +91T O5 O12 O O2 0 4.015 -0.966 -0.605 +91T O6 O13 O OP -1 5.917 0.607 -1.027 +91T O7 O14 O O 0 3.608 1.544 -0.579 +91T O8 O15 O O2 0 4.930 0.441 1.256 +91T O9 O16 O O 0 4.062 2.426 2.508 +91T P P1 P P 0 4.619 0.488 -0.315 +91T P1 P2 P P 0 5.258 1.574 2.341 +91T P2 P3 P P 0 7.152 3.799 1.945 +91T H4 H4 H H 0 -4.265 -1.894 -0.359 +91T H13 H13 H H 0 0.866 -4.281 -2.386 +91T H12 H12 H H 0 -0.167 -3.134 -2.724 +91T H2 H2 H H 0 1.292 -1.465 -2.181 +91T H3 H3 H H 0 2.879 -3.265 -0.615 +91T H15 H15 H H 0 2.925 -1.516 1.004 +91T H16 H16 H H 0 2.114 -0.580 -0.021 +91T H5 H5 H H 0 -3.503 3.434 0.539 +91T H6 H6 H H 0 -3.430 3.017 2.069 +91T H H H H 0 -5.613 2.093 1.887 +91T H8 H8 H H 0 -7.039 2.732 0.181 +91T H9 H9 H H 0 -5.807 1.992 -0.494 +91T H11 H11 H H 0 -0.452 -0.879 0.199 +91T H1 H1 H H 0 -0.189 -4.413 -0.458 +91T H7 H7 H H 0 -6.513 4.033 2.280 +91T H10 H10 H H 0 -6.264 3.868 -1.526 +91T H14 H14 H H 0 3.194 -2.039 -3.076 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +91T N N(C[5a]C[5a]N[5a])(O)2 +91T C C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(NOO){1|C<2>,1|C<4>,1|O<2>,2|H<1>} +91T O O(NC[5a]O) +91T C1 C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(H){1|C<4>,1|H<1>} +91T C10 C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(H)2{1|C<4>,1|H<1>,2|C<3>} +91T C11 C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +91T C12 C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>} +91T C13 C(C[5]C[5]O[5]H)(OP)(H)2 +91T C2 C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC){1|C<4>,1|N<3>} +91T C3 C(C[5a]C[5a]2)(CC) +91T C4 C(CC[5a])(CCHH) +91T C5 C(CCHO)(CC)(H)2 +91T C6 C(CCHH)(CHHO)(OH)(H) +91T C7 C(CCHO)(OH)(H)2 +91T C8 C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>} +91T C9 C[5](N[5a]C[5a]2)(C[5]C[5]HH)(O[5]C[5])(H){1|C<4>,1|N<3>,1|O<2>,2|C<3>,3|H<1>} +91T N1 N[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(C[5a]C[5a]N){1|C<2>,2|C<4>,3|H<1>} +91T O1 O(NC[5a]O) +91T O10 O(PO3) +91T O11 O(PO3)2 +91T O12 O(PO3) +91T O13 O(PO3) +91T O14 O(PO3) +91T O15 O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){1|O<2>,2|C<3>,3|H<1>} +91T O2 O(CCCH)(H) +91T O3 O(CCHH)(H) +91T O4 O(C[5]C[5]2H)(H) +91T O5 O(CC[5]HH)(PO3) +91T O6 O(PO3) +91T O7 O(PO3) +91T O8 O(PO3)2 +91T O9 O(PO3) +91T P P(OC)(OP)(O)2 +91T P1 P(OP)2(O)2 +91T P2 P(OP)(O)3 +91T H4 H(C[5a]C[5a]2) +91T H13 H(C[5]C[5]2H) +91T H12 H(C[5]C[5]2H) +91T H2 H(C[5]C[5]2O) +91T H3 H(C[5]C[5]O[5]C) +91T H15 H(CC[5]HO) +91T H16 H(CC[5]HO) +91T H5 H(CCCH) +91T H6 H(CCCH) +91T H H(CCCO) +91T H8 H(CCHO) +91T H9 H(CCHO) +91T H11 H(C[5a]C[5a]N[5a]) +91T H1 H(C[5]N[5a]C[5]O[5]) +91T H7 H(OC) +91T H10 H(OC) +91T H14 H(OC[5]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -91T N C SINGLE n 1.402 0.0200 1.402 0.0200 -91T N O DOUBLE n 1.221 0.0162 1.221 0.0162 -91T N O1 SINGLE n 1.221 0.0162 1.221 0.0162 -91T C C1 DOUBLE y 1.407 0.0200 1.407 0.0200 -91T C N1 SINGLE y 1.375 0.0131 1.375 0.0131 -91T C1 C2 SINGLE y 1.379 0.0200 1.379 0.0200 -91T C10 C11 SINGLE n 1.526 0.0101 1.526 0.0101 -91T C10 C9 SINGLE n 1.521 0.0139 1.521 0.0139 -91T C11 C12 SINGLE n 1.526 0.0115 1.526 0.0115 -91T C11 O4 SINGLE n 1.424 0.0100 1.424 0.0100 -91T C12 C13 SINGLE n 1.509 0.0100 1.509 0.0100 -91T C12 O15 SINGLE n 1.442 0.0100 1.442 0.0100 -91T C13 O5 SINGLE n 1.450 0.0166 1.450 0.0166 -91T C2 C3 SINGLE n 1.421 0.0102 1.421 0.0102 -91T C2 C8 DOUBLE y 1.417 0.0200 1.417 0.0200 -91T C3 C4 TRIPLE n 1.192 0.0100 1.192 0.0100 -91T C4 C5 SINGLE n 1.468 0.0104 1.468 0.0104 -91T C5 C6 SINGLE n 1.515 0.0100 1.515 0.0100 -91T C6 C7 SINGLE n 1.517 0.0100 1.517 0.0100 -91T C6 O2 SINGLE n 1.426 0.0165 1.426 0.0165 -91T C7 O3 SINGLE n 1.425 0.0100 1.425 0.0100 -91T C8 N1 SINGLE y 1.374 0.0149 1.374 0.0149 -91T C9 N1 SINGLE n 1.461 0.0136 1.461 0.0136 -91T C9 O15 SINGLE n 1.418 0.0128 1.418 0.0128 -91T O10 P1 SINGLE n 1.493 0.0157 1.493 0.0157 -91T O11 P1 SINGLE n 1.601 0.0114 1.601 0.0114 -91T O11 P2 SINGLE n 1.614 0.0178 1.614 0.0178 -91T O12 P2 SINGLE n 1.509 0.0200 1.509 0.0200 -91T O13 P2 DOUBLE n 1.509 0.0200 1.509 0.0200 -91T O14 P2 SINGLE n 1.509 0.0200 1.509 0.0200 -91T O5 P SINGLE n 1.604 0.0133 1.604 0.0133 -91T O6 P SINGLE n 1.493 0.0122 1.493 0.0122 -91T O7 P DOUBLE n 1.493 0.0122 1.493 0.0122 -91T O8 P SINGLE n 1.604 0.0133 1.604 0.0133 -91T O8 P1 SINGLE n 1.601 0.0114 1.601 0.0114 -91T O9 P1 DOUBLE n 1.493 0.0157 1.493 0.0157 -91T C1 H4 SINGLE n 1.082 0.0130 0.942 0.0152 -91T C10 H13 SINGLE n 1.089 0.0100 0.977 0.0113 -91T C10 H12 SINGLE n 1.089 0.0100 0.977 0.0113 -91T C11 H2 SINGLE n 1.089 0.0100 0.988 0.0189 -91T C12 H3 SINGLE n 1.089 0.0100 0.987 0.0170 -91T C13 H15 SINGLE n 1.089 0.0100 0.989 0.0200 -91T C13 H16 SINGLE n 1.089 0.0100 0.989 0.0200 -91T C5 H5 SINGLE n 1.089 0.0100 0.983 0.0183 -91T C5 H6 SINGLE n 1.089 0.0100 0.983 0.0183 -91T C6 H SINGLE n 1.089 0.0100 0.991 0.0193 -91T C7 H8 SINGLE n 1.089 0.0100 0.988 0.0200 -91T C7 H9 SINGLE n 1.089 0.0100 0.988 0.0200 -91T C8 H11 SINGLE n 1.082 0.0130 0.941 0.0142 -91T C9 H1 SINGLE n 1.089 0.0100 0.986 0.0200 -91T O2 H7 SINGLE n 0.970 0.0120 0.848 0.0200 -91T O3 H10 SINGLE n 0.970 0.0120 0.846 0.0200 -91T O4 H14 SINGLE n 0.970 0.0120 0.849 0.0200 +91T N C SINGLE n 1.417 0.0100 1.417 0.0100 +91T N O DOUBLE n 1.225 0.0106 1.225 0.0106 +91T N O1 SINGLE n 1.225 0.0106 1.225 0.0106 +91T C C1 DOUBLE y 1.377 0.0200 1.377 0.0200 +91T C N1 SINGLE y 1.378 0.0188 1.378 0.0188 +91T C1 C2 SINGLE y 1.387 0.0200 1.387 0.0200 +91T C10 C11 SINGLE n 1.526 0.0100 1.526 0.0100 +91T C10 C9 SINGLE n 1.519 0.0134 1.519 0.0134 +91T C11 C12 SINGLE n 1.530 0.0119 1.530 0.0119 +91T C11 O4 SINGLE n 1.425 0.0128 1.425 0.0128 +91T C12 C13 SINGLE n 1.507 0.0100 1.507 0.0100 +91T C12 O15 SINGLE n 1.444 0.0100 1.444 0.0100 +91T C13 O5 SINGLE n 1.445 0.0200 1.445 0.0200 +91T C2 C3 SINGLE n 1.426 0.0100 1.426 0.0100 +91T C2 C8 DOUBLE y 1.390 0.0177 1.390 0.0177 +91T C3 C4 TRIPLE n 1.196 0.0100 1.196 0.0100 +91T C4 C5 SINGLE n 1.465 0.0100 1.465 0.0100 +91T C5 C6 SINGLE n 1.516 0.0119 1.516 0.0119 +91T C6 C7 SINGLE n 1.517 0.0113 1.517 0.0113 +91T C6 O2 SINGLE n 1.427 0.0184 1.427 0.0184 +91T C7 O3 SINGLE n 1.424 0.0117 1.424 0.0117 +91T C8 N1 SINGLE y 1.366 0.0200 1.366 0.0200 +91T C9 N1 SINGLE n 1.451 0.0100 1.451 0.0100 +91T C9 O15 SINGLE n 1.427 0.0100 1.427 0.0100 +91T O10 P1 SINGLE n 1.478 0.0100 1.478 0.0100 +91T O11 P1 SINGLE n 1.601 0.0108 1.601 0.0108 +91T O11 P2 SINGLE n 1.620 0.0143 1.620 0.0143 +91T O12 P2 SINGLE n 1.516 0.0200 1.516 0.0200 +91T O13 P2 DOUBLE n 1.516 0.0200 1.516 0.0200 +91T O14 P2 SINGLE n 1.516 0.0200 1.516 0.0200 +91T O5 P SINGLE n 1.598 0.0100 1.598 0.0100 +91T O6 P SINGLE n 1.485 0.0100 1.485 0.0100 +91T O7 P DOUBLE n 1.485 0.0100 1.485 0.0100 +91T O8 P SINGLE n 1.600 0.0185 1.600 0.0185 +91T O8 P1 SINGLE n 1.602 0.0126 1.602 0.0126 +91T O9 P1 DOUBLE n 1.478 0.0100 1.478 0.0100 +91T C1 H4 SINGLE n 1.085 0.0150 0.930 0.0100 +91T C10 H13 SINGLE n 1.092 0.0100 0.970 0.0100 +91T C10 H12 SINGLE n 1.092 0.0100 0.970 0.0100 +91T C11 H2 SINGLE n 1.092 0.0100 0.991 0.0181 +91T C12 H3 SINGLE n 1.092 0.0100 0.990 0.0200 +91T C13 H15 SINGLE n 1.092 0.0100 0.991 0.0200 +91T C13 H16 SINGLE n 1.092 0.0100 0.991 0.0200 +91T C5 H5 SINGLE n 1.092 0.0100 0.981 0.0200 +91T C5 H6 SINGLE n 1.092 0.0100 0.981 0.0200 +91T C6 H SINGLE n 1.092 0.0100 0.992 0.0200 +91T C7 H8 SINGLE n 1.092 0.0100 0.983 0.0103 +91T C7 H9 SINGLE n 1.092 0.0100 0.983 0.0103 +91T C8 H11 SINGLE n 1.085 0.0150 0.942 0.0157 +91T C9 H1 SINGLE n 1.092 0.0100 0.987 0.0107 +91T O2 H7 SINGLE n 0.972 0.0180 0.864 0.0200 +91T O3 H10 SINGLE n 0.972 0.0180 0.846 0.0200 +91T O4 H14 SINGLE n 0.972 0.0180 0.839 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -143,99 +201,100 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -91T C N O 118.128 1.50 -91T C N O1 118.128 1.50 -91T O N O1 123.744 1.50 -91T N C C1 127.306 2.16 -91T N C N1 124.655 1.89 -91T C1 C N1 108.039 2.30 -91T C C1 C2 107.646 1.50 -91T C C1 H4 126.264 1.50 -91T C2 C1 H4 126.090 1.50 -91T C11 C10 C9 102.967 1.50 -91T C11 C10 H13 111.194 1.50 -91T C11 C10 H12 111.194 1.50 -91T C9 C10 H13 111.139 1.50 -91T C9 C10 H12 111.139 1.50 -91T H13 C10 H12 109.148 1.50 -91T C10 C11 C12 102.433 1.50 -91T C10 C11 O4 111.424 1.96 -91T C10 C11 H2 110.846 1.50 -91T C12 C11 O4 110.527 2.37 -91T C12 C11 H2 110.775 1.50 -91T O4 C11 H2 110.713 1.50 -91T C11 C12 C13 114.866 1.63 -91T C11 C12 O15 105.506 1.50 -91T C11 C12 H3 109.069 1.50 -91T C13 C12 O15 109.123 1.50 -91T C13 C12 H3 108.268 1.50 -91T O15 C12 H3 108.947 1.50 -91T C12 C13 O5 109.342 1.50 -91T C12 C13 H15 109.624 1.50 -91T C12 C13 H16 109.624 1.50 -91T O5 C13 H15 109.845 1.50 -91T O5 C13 H16 109.845 1.50 -91T H15 C13 H16 108.472 1.50 -91T C1 C2 C3 126.017 1.89 -91T C1 C2 C8 107.966 2.27 -91T C3 C2 C8 126.017 1.89 -91T C2 C3 C4 177.524 1.50 -91T C3 C4 C5 176.661 1.84 -91T C4 C5 C6 110.326 2.62 -91T C4 C5 H5 108.676 3.00 -91T C4 C5 H6 108.676 3.00 -91T C6 C5 H5 109.492 1.50 -91T C6 C5 H6 109.492 1.50 -91T H5 C5 H6 107.947 1.50 -91T C5 C6 C7 113.504 1.50 -91T C5 C6 O2 109.489 1.87 -91T C5 C6 H 108.682 1.50 -91T C7 C6 O2 109.314 1.96 -91T C7 C6 H 108.656 1.50 -91T O2 C6 H 108.183 1.96 -91T C6 C7 O3 111.469 1.50 -91T C6 C7 H8 109.582 1.50 -91T C6 C7 H9 109.582 1.50 -91T O3 C7 H8 109.268 1.50 -91T O3 C7 H9 109.268 1.50 -91T H8 C7 H9 108.313 1.50 -91T C2 C8 N1 108.039 2.30 -91T C2 C8 H11 126.257 1.50 -91T N1 C8 H11 125.704 1.50 -91T C10 C9 N1 113.527 1.51 -91T C10 C9 O15 106.091 1.50 -91T C10 C9 H1 109.265 1.50 -91T N1 C9 O15 108.771 1.50 -91T N1 C9 H1 109.222 1.50 -91T O15 C9 H1 109.409 1.50 -91T C N1 C8 108.309 2.04 -91T C N1 C9 125.845 2.24 -91T C8 N1 C9 125.845 2.24 -91T P1 O11 P2 132.584 3.00 -91T C12 O15 C9 109.426 1.50 -91T C6 O2 H7 109.265 3.00 -91T C7 O3 H10 108.280 3.00 -91T C11 O4 H14 109.026 2.38 -91T C13 O5 P 118.553 2.41 -91T P O8 P1 132.542 3.00 -91T O5 P O6 109.410 1.50 -91T O5 P O7 109.410 1.50 -91T O5 P O8 101.065 1.97 -91T O6 P O7 118.411 2.35 -91T O6 P O8 108.816 2.14 -91T O7 P O8 108.816 2.14 -91T O10 P1 O11 108.678 2.29 -91T O10 P1 O8 108.678 2.29 -91T O10 P1 O9 119.630 1.50 -91T O11 P1 O8 100.890 2.10 -91T O11 P1 O9 108.678 2.29 -91T O8 P1 O9 108.678 2.29 -91T O11 P2 O12 105.965 2.38 -91T O11 P2 O13 105.965 2.38 -91T O11 P2 O14 105.965 2.38 -91T O12 P2 O13 112.716 1.50 -91T O12 P2 O14 112.716 1.50 -91T O13 P2 O14 112.716 1.50 +91T C N O 118.157 3.00 +91T C N O1 118.158 3.00 +91T O N O1 123.685 1.67 +91T N C C1 127.320 3.00 +91T N C N1 124.991 3.00 +91T C1 C N1 107.689 1.50 +91T C C1 C2 108.029 3.00 +91T C C1 H4 127.333 1.50 +91T C2 C1 H4 124.638 2.35 +91T C11 C10 C9 102.805 2.11 +91T C11 C10 H13 111.186 1.50 +91T C11 C10 H12 111.186 1.50 +91T C9 C10 H13 110.765 1.50 +91T C9 C10 H12 110.765 1.50 +91T H13 C10 H12 109.191 1.50 +91T C10 C11 C12 102.567 1.50 +91T C10 C11 O4 111.092 3.00 +91T C10 C11 H2 110.933 1.50 +91T C12 C11 O4 110.611 3.00 +91T C12 C11 H2 110.734 1.65 +91T O4 C11 H2 110.786 1.88 +91T C11 C12 C13 113.954 2.40 +91T C11 C12 O15 105.638 1.50 +91T C11 C12 H3 109.033 1.50 +91T C13 C12 O15 109.154 1.50 +91T C13 C12 H3 108.351 1.59 +91T O15 C12 H3 109.120 1.50 +91T C12 C13 O5 109.454 1.61 +91T C12 C13 H15 109.589 1.50 +91T C12 C13 H16 109.589 1.50 +91T O5 C13 H15 109.882 1.50 +91T O5 C13 H16 109.882 1.50 +91T H15 C13 H16 108.471 1.50 +91T C1 C2 C3 124.445 1.69 +91T C1 C2 C8 107.662 1.50 +91T C3 C2 C8 127.893 3.00 +91T C2 C3 C4 180.000 3.00 +91T C3 C4 C5 180.000 3.00 +91T C4 C5 C6 110.534 3.00 +91T C4 C5 H5 109.104 3.00 +91T C4 C5 H6 109.104 3.00 +91T C6 C5 H5 107.067 3.00 +91T C6 C5 H6 107.067 3.00 +91T H5 C5 H6 107.891 1.50 +91T C5 C6 C7 112.491 1.93 +91T C5 C6 O2 110.524 1.50 +91T C5 C6 H 107.654 2.06 +91T C7 C6 O2 109.162 3.00 +91T C7 C6 H 108.615 1.79 +91T O2 C6 H 108.176 3.00 +91T C6 C7 O3 111.540 1.86 +91T C6 C7 H8 109.594 1.50 +91T C6 C7 H9 109.594 1.50 +91T O3 C7 H8 109.147 1.50 +91T O3 C7 H9 109.147 1.50 +91T H8 C7 H9 108.342 2.03 +91T C2 C8 N1 108.167 3.00 +91T C2 C8 H11 125.505 3.00 +91T N1 C8 H11 126.328 1.50 +91T C10 C9 N1 114.548 1.50 +91T C10 C9 O15 106.473 1.50 +91T C10 C9 H1 109.085 1.50 +91T N1 C9 O15 109.196 2.19 +91T N1 C9 H1 109.029 1.50 +91T O15 C9 H1 109.069 1.50 +91T C N1 C8 108.454 3.00 +91T C N1 C9 125.773 3.00 +91T C8 N1 C9 125.773 3.00 +91T P1 O11 P2 132.613 3.00 +91T C12 O15 C9 109.799 1.91 +91T C6 O2 H7 109.126 3.00 +91T C7 O3 H10 108.800 3.00 +91T C11 O4 H14 108.690 3.00 +91T C13 O5 P 116.362 1.50 +91T P O8 P1 133.108 3.00 +91T O5 P O6 109.340 2.31 +91T O5 P O7 109.340 2.31 +91T O5 P O8 100.137 3.00 +91T O6 P O7 118.805 3.00 +91T O6 P O8 109.053 3.00 +91T O7 P O8 109.053 3.00 +91T O10 P1 O11 108.634 3.00 +91T O10 P1 O8 108.634 3.00 +91T O10 P1 O9 119.776 1.50 +91T O11 P1 O8 100.990 3.00 +91T O11 P1 O9 108.634 3.00 +91T O8 P1 O9 108.634 3.00 +91T O11 P2 O12 106.004 3.00 +91T O11 P2 O13 106.004 3.00 +91T O11 P2 O14 106.004 3.00 +91T O12 P2 O13 112.609 3.00 +91T O12 P2 O14 112.609 3.00 +91T O13 P2 O14 112.609 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -246,33 +305,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -91T sp2_sp2_1 C1 C N O 180.000 5.0 2 -91T sp3_sp3_49 C3 C4 C5 C6 180.000 10.0 3 -91T sp3_sp3_52 C4 C5 C6 C7 180.000 10.0 3 -91T sp3_sp3_61 C5 C6 C7 O3 180.000 10.0 3 -91T sp3_sp3_70 C5 C6 O2 H7 180.000 10.0 3 -91T sp3_sp3_73 C6 C7 O3 H10 180.000 10.0 3 -91T const_13 C2 C8 N1 C 0.000 10.0 2 -91T sp2_sp3_1 C N1 C9 C10 150.000 10.0 6 -91T sp3_sp3_22 C10 C9 O15 C12 -60.000 10.0 3 -91T sp3_sp3_77 P2 O11 P1 O10 -60.000 10.0 3 -91T sp3_sp3_80 P1 O11 P2 O12 -60.000 10.0 3 -91T const_19 N C N1 C8 180.000 10.0 2 -91T const_sp2_sp2_3 N C C1 C2 180.000 5.0 2 -91T sp3_sp3_83 C13 O5 P O6 -60.000 10.0 3 -91T sp3_sp3_86 P1 O8 P O5 -60.000 10.0 3 -91T sp3_sp3_88 P O8 P1 O10 180.000 10.0 3 -91T const_sp2_sp2_6 C C1 C2 C3 180.000 5.0 2 -91T sp3_sp3_26 C11 C10 C9 N1 -60.000 10.0 3 -91T sp3_sp3_2 C9 C10 C11 O4 180.000 10.0 3 -91T sp3_sp3_34 C10 C11 O4 H14 180.000 10.0 3 -91T sp3_sp3_14 O4 C11 C12 C13 -60.000 10.0 3 -91T sp3_sp3_20 C13 C12 O15 C9 -60.000 10.0 3 -91T sp3_sp3_37 C11 C12 C13 O5 180.000 10.0 3 -91T sp3_sp3_46 C12 C13 O5 P 180.000 10.0 3 -91T const_11 C3 C2 C8 N1 180.000 10.0 2 -91T other_tor_1 C4 C3 C2 C1 90.000 10.0 1 -91T other_tor_3 C2 C3 C4 C5 180.000 10.0 1 +91T sp2_sp2_1 C1 C N O 180.000 5.0 2 +91T sp3_sp3_1 C4 C5 C6 C7 180.000 10.0 3 +91T sp3_sp3_2 C5 C6 C7 O3 180.000 10.0 3 +91T sp3_sp3_3 C5 C6 O2 H7 180.000 10.0 3 +91T sp3_sp3_4 C6 C7 O3 H10 180.000 10.0 3 +91T const_0 C2 C8 N1 C 0.000 0.0 1 +91T sp2_sp3_1 C N1 C9 C10 150.000 20.0 6 +91T sp3_sp3_5 C10 C9 O15 C12 -60.000 10.0 3 +91T sp3_sp3_6 P2 O11 P1 O10 -60.000 10.0 3 +91T sp3_sp3_7 P1 O11 P2 O12 -60.000 10.0 3 +91T const_1 N C N1 C8 180.000 0.0 1 +91T const_2 N C C1 C2 180.000 0.0 1 +91T sp3_sp3_8 C13 O5 P O6 -60.000 10.0 3 +91T sp3_sp3_9 P1 O8 P O5 -60.000 10.0 3 +91T sp3_sp3_10 P O8 P1 O10 180.000 10.0 3 +91T const_3 C C1 C2 C3 180.000 0.0 1 +91T sp3_sp3_11 C11 C10 C9 N1 -60.000 10.0 3 +91T sp3_sp3_12 C9 C10 C11 O4 180.000 10.0 3 +91T sp3_sp3_13 C10 C11 O4 H14 180.000 10.0 3 +91T sp3_sp3_14 O4 C11 C12 C13 -60.000 10.0 3 +91T sp3_sp3_15 C13 C12 O15 C9 -60.000 10.0 3 +91T sp3_sp3_16 C11 C12 C13 O5 180.000 10.0 3 +91T sp3_sp3_17 C12 C13 O5 P 180.000 10.0 3 +91T const_4 C3 C2 C8 N1 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -281,50 +338,69 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -91T chir_1 C11 O4 C12 C10 positive -91T chir_2 C12 O15 C11 C13 negative -91T chir_3 C6 O2 C7 C5 negative -91T chir_4 C9 O15 N1 C10 negative -91T chir_5 P O8 O5 O6 both -91T chir_6 P1 O8 O11 O10 both -91T chir_7 P2 O11 O12 O14 both +91T chir_1 C11 O4 C12 C10 positive +91T chir_2 C12 O15 C11 C13 negative +91T chir_3 C6 O2 C7 C5 negative +91T chir_4 C9 O15 N1 C10 negative +91T chir_5 P O8 O5 O6 both +91T chir_6 P1 O8 O11 O10 both +91T chir_7 P2 O11 O12 O14 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -91T plan-1 C 0.020 -91T plan-1 C1 0.020 -91T plan-1 C2 0.020 -91T plan-1 C3 0.020 -91T plan-1 C8 0.020 -91T plan-1 C9 0.020 -91T plan-1 H11 0.020 -91T plan-1 H4 0.020 -91T plan-1 N 0.020 -91T plan-1 N1 0.020 -91T plan-2 C 0.020 -91T plan-2 N 0.020 -91T plan-2 O 0.020 -91T plan-2 O1 0.020 +91T plan-1 C 0.020 +91T plan-1 C1 0.020 +91T plan-1 C2 0.020 +91T plan-1 C3 0.020 +91T plan-1 C8 0.020 +91T plan-1 C9 0.020 +91T plan-1 H11 0.020 +91T plan-1 H4 0.020 +91T plan-1 N 0.020 +91T plan-1 N1 0.020 +91T plan-2 C 0.020 +91T plan-2 N 0.020 +91T plan-2 O 0.020 +91T plan-2 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +91T ring-1 C YES +91T ring-1 C1 YES +91T ring-1 C2 YES +91T ring-1 C8 YES +91T ring-1 N1 YES +91T ring-2 C10 NO +91T ring-2 C11 NO +91T ring-2 C12 NO +91T ring-2 C9 NO +91T ring-2 O15 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -91T InChI InChI 1.03 InChI=1S/C14H21N2O16P3/c17-7-10(18)3-1-2-9-4-13(16(20)21)15(6-9)14-5-11(19)12(30-14)8-29-34(25,26)32-35(27,28)31-33(22,23)24/h4,6,10-12,14,17-19H,3,5,7-8H2,(H,25,26)(H,27,28)(H2,22,23,24)/t10-,11+,12-,14-/m1/s1 -91T InChIKey InChI 1.03 JIVPAQSXWIKFCI-GFQSEFKGSA-N -91T SMILES_CANONICAL CACTVS 3.385 OC[C@H](O)CC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c(c1)[N+]([O-])=O -91T SMILES CACTVS 3.385 OC[CH](O)CC#Cc1cn([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c(c1)[N+]([O-])=O -91T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1c(cn(c1[N+](=O)[O-])[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)C#CC[C@H](CO)O -91T SMILES "OpenEye OEToolkits" 2.0.6 c1c(cn(c1[N+](=O)[O-])C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)C#CCC(CO)O +91T InChI InChI 1.03 "InChI=1S/C14H21N2O16P3/c17-7-10(18)3-1-2-9-4-13(16(20)21)15(6-9)14-5-11(19)12(30-14)8-29-34(25,26)32-35(27,28)31-33(22,23)24/h4,6,10-12,14,17-19H,3,5,7-8H2,(H,25,26)(H,27,28)(H2,22,23,24)/t10-,11+,12-,14-/m1/s1" +91T InChIKey InChI 1.03 JIVPAQSXWIKFCI-GFQSEFKGSA-N +91T SMILES_CANONICAL CACTVS 3.385 "OC[C@H](O)CC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c(c1)[N+]([O-])=O" +91T SMILES CACTVS 3.385 "OC[CH](O)CC#Cc1cn([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c(c1)[N+]([O-])=O" +91T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(cn(c1[N+](=O)[O-])[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)C#CC[C@H](CO)O" +91T SMILES "OpenEye OEToolkits" 2.0.6 "c1c(cn(c1[N+](=O)[O-])C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)C#CCC(CO)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -91T acedrg 243 "dictionary generator" -91T acedrg_database 11 "data source" -91T rdkit 2017.03.2 "Chemoinformatics tool" -91T refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +91T acedrg 326 "dictionary generator" +91T acedrg_database 12 "data source" +91T rdkit 2023.03.3 "Chemoinformatics tool" +91T servalcat 0.4.120 'optimization tool' diff --git a/9/928.cif b/9/928.cif index 900b804d8..df3aefe5f 100644 --- a/9/928.cif +++ b/9/928.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,74 +7,103 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -928 928 5-amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile NON-POLYMER 22 15 . -# +928 928 "5-amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile" NON-POLYMER 22 15 . + data_comp_928 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -928 N15 N NSP 0 9.291 -16.380 5.492 -928 C14 C CSP 0 9.217 -17.151 4.644 -928 C4 C CR5 0 9.168 -18.110 3.604 -928 C3 C CR15 0 9.159 -19.480 3.737 -928 N2 N NRD5 0 9.107 -20.061 2.544 -928 C5 C CR5 0 9.120 -17.823 2.253 -928 N13 N NH2 0 9.107 -16.624 1.617 -928 N1 N NR5 0 9.084 -19.026 1.623 -928 C6 C CR6 0 9.027 -19.324 0.231 -928 C11 C CR16 0 8.078 -18.704 -0.568 -928 C10 C CR16 0 8.024 -18.996 -1.923 -928 C9 C CR6 0 8.915 -19.902 -2.459 -928 CL12 CL CL 0 8.844 -20.268 -4.160 -928 C8 C CR16 0 9.860 -20.525 -1.671 -928 C7 C CR16 0 9.919 -20.234 -0.316 -928 H3 H H 0 9.186 -19.958 4.555 -928 HN13 H H 0 9.568 -16.515 0.882 -928 HN1A H H 0 8.637 -15.962 1.942 -928 H11 H H 0 7.477 -18.088 -0.195 -928 H10 H H 0 7.385 -18.579 -2.470 -928 H8 H H 0 10.461 -21.140 -2.048 -928 H7 H H 0 10.559 -20.653 0.227 +928 N15 N15 N NSP 0 2.001 -4.302 2.365 +928 C14 C14 C CSP 0 1.728 -3.466 1.637 +928 C4 C4 C CR5 0 1.389 -2.428 0.736 +928 C3 C3 C CR15 0 1.783 -2.320 -0.555 +928 N2 N2 N N20 0 1.280 -1.247 -1.133 +928 C5 C5 C CR5 0 0.559 -1.316 1.008 +928 N13 N13 N NH2 0 -0.027 -1.074 2.193 +928 N1 N1 N NH0 0 0.554 -0.588 -0.155 +928 C6 C6 C CR6 0 -0.137 0.615 -0.521 +928 C11 C11 C CR16 0 -0.356 1.616 0.414 +928 C10 C10 C CR16 0 -1.034 2.766 0.056 +928 C9 C9 C CR6 0 -1.527 2.891 -1.221 +928 CL12 CL12 CL CL 0 -2.394 4.333 -1.667 +928 C8 C8 C CR16 0 -1.347 1.896 -2.152 +928 C7 C7 C CR16 0 -0.660 0.748 -1.799 +928 H3 H3 H H 0 2.342 -2.936 -1.000 +928 HN13 HN13 H H 0 -0.584 -0.417 2.303 +928 HN1A HN1A H H 0 0.151 -1.579 2.883 +928 H11 H11 H H 0 -0.004 1.536 1.280 +928 H10 H10 H H 0 -1.163 3.453 0.683 +928 H8 H8 H H 0 -1.689 1.993 -3.021 +928 H7 H7 H H 0 -0.538 0.070 -2.435 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +928 N15 N(CC[5a]) +928 C14 C(C[5a]C[5a]2)(N) +928 C4 C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CN){1|C<3>} +928 C3 C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|N<3>} +928 N2 N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<2>,1|N<3>,2|C<3>} +928 C5 C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH){1|H<1>,2|C<3>} +928 N13 N(C[5a]C[5a]N[5a])(H)2 +928 N1 N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<2>,2|C<3>,3|H<1>} +928 C6 C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|N<3>,2|H<1>,3|C<3>} +928 C11 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>} +928 C10 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +928 C9 C[6a](C[6a]C[6a]H)2(Cl){1|C<3>,2|H<1>} +928 CL12 Cl(C[6a]C[6a]2) +928 C8 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +928 C7 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>} +928 H3 H(C[5a]C[5a]N[5a]) +928 HN13 H(NC[5a]H) +928 HN1A H(NC[5a]H) +928 H11 H(C[6a]C[6a]2) +928 H10 H(C[6a]C[6a]2) +928 H8 H(C[6a]C[6a]2) +928 H7 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -928 N15 C14 TRIPLE n 1.149 0.0200 1.149 0.0200 -928 C14 C4 SINGLE n 1.415 0.0100 1.415 0.0100 -928 C4 C3 SINGLE y 1.371 0.0200 1.371 0.0200 -928 C4 C5 DOUBLE y 1.389 0.0159 1.389 0.0159 -928 C3 N2 DOUBLE y 1.323 0.0123 1.323 0.0123 -928 N2 N1 SINGLE y 1.384 0.0100 1.384 0.0100 -928 C5 N13 SINGLE n 1.357 0.0178 1.357 0.0178 -928 C5 N1 SINGLE y 1.361 0.0118 1.361 0.0118 -928 N1 C6 SINGLE n 1.423 0.0100 1.423 0.0100 -928 C6 C11 DOUBLE y 1.383 0.0100 1.383 0.0100 -928 C6 C7 SINGLE y 1.383 0.0100 1.383 0.0100 -928 C11 C10 SINGLE y 1.383 0.0100 1.383 0.0100 -928 C10 C9 DOUBLE y 1.376 0.0102 1.376 0.0102 -928 C9 CL12 SINGLE n 1.741 0.0100 1.741 0.0100 -928 C9 C8 SINGLE y 1.376 0.0102 1.376 0.0102 -928 C8 C7 DOUBLE y 1.383 0.0100 1.383 0.0100 -928 C3 H3 SINGLE n 1.082 0.0130 0.948 0.0100 -928 N13 HN13 SINGLE n 1.016 0.0100 0.874 0.0200 -928 N13 HN1A SINGLE n 1.016 0.0100 0.874 0.0200 -928 C11 H11 SINGLE n 1.082 0.0130 0.938 0.0100 -928 C10 H10 SINGLE n 1.082 0.0130 0.939 0.0138 -928 C8 H8 SINGLE n 1.082 0.0130 0.939 0.0138 -928 C7 H7 SINGLE n 1.082 0.0130 0.938 0.0100 +928 N15 C14 TRIPLE n 1.142 0.0107 1.142 0.0107 +928 C14 C4 SINGLE n 1.415 0.0100 1.415 0.0100 +928 C4 C3 SINGLE y 1.361 0.0187 1.361 0.0187 +928 C4 C5 DOUBLE y 1.417 0.0200 1.417 0.0200 +928 C3 N2 DOUBLE y 1.317 0.0100 1.317 0.0100 +928 N2 N1 SINGLE y 1.381 0.0100 1.381 0.0100 +928 C5 N13 SINGLE n 1.339 0.0117 1.339 0.0117 +928 C5 N1 SINGLE y 1.365 0.0105 1.365 0.0105 +928 N1 C6 SINGLE n 1.424 0.0100 1.424 0.0100 +928 C6 C11 DOUBLE y 1.383 0.0100 1.383 0.0100 +928 C6 C7 SINGLE y 1.383 0.0100 1.383 0.0100 +928 C11 C10 SINGLE y 1.383 0.0100 1.383 0.0100 +928 C10 C9 DOUBLE y 1.376 0.0106 1.376 0.0106 +928 C9 CL12 SINGLE n 1.741 0.0126 1.741 0.0126 +928 C9 C8 SINGLE y 1.376 0.0106 1.376 0.0106 +928 C8 C7 DOUBLE y 1.383 0.0100 1.383 0.0100 +928 C3 H3 SINGLE n 1.085 0.0150 0.943 0.0101 +928 N13 HN13 SINGLE n 1.013 0.0120 0.874 0.0200 +928 N13 HN1A SINGLE n 1.013 0.0120 0.874 0.0200 +928 C11 H11 SINGLE n 1.085 0.0150 0.938 0.0100 +928 C10 H10 SINGLE n 1.085 0.0150 0.939 0.0138 +928 C8 H8 SINGLE n 1.085 0.0150 0.939 0.0138 +928 C7 H7 SINGLE n 1.085 0.0150 0.938 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -83,41 +111,42 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -928 N15 C14 C4 178.257 1.50 -928 C14 C4 C3 127.073 1.90 -928 C14 C4 C5 125.235 2.00 -928 C3 C4 C5 107.691 2.27 -928 C4 C3 N2 109.236 1.50 -928 C4 C3 H3 126.595 2.15 -928 N2 C3 H3 124.169 1.50 -928 C3 N2 N1 104.171 1.50 -928 C4 C5 N13 129.451 1.60 -928 C4 C5 N1 107.764 2.30 -928 N13 C5 N1 122.785 2.04 -928 C5 N13 HN13 119.952 1.50 -928 C5 N13 HN1A 119.952 1.50 -928 HN13 N13 HN1A 120.096 1.50 -928 N2 N1 C5 111.137 1.50 -928 N2 N1 C6 119.463 1.50 -928 C5 N1 C6 129.399 1.50 -928 N1 C6 C11 119.675 1.50 -928 N1 C6 C7 119.675 1.50 -928 C11 C6 C7 120.651 1.50 -928 C6 C11 C10 119.633 1.50 -928 C6 C11 H11 120.271 1.50 -928 C10 C11 H11 120.096 1.50 -928 C11 C10 C9 119.438 1.50 -928 C11 C10 H10 120.216 1.50 -928 C9 C10 H10 120.347 1.50 -928 C10 C9 CL12 119.396 1.50 -928 C10 C9 C8 121.209 1.50 -928 CL12 C9 C8 119.396 1.50 -928 C9 C8 C7 119.438 1.50 -928 C9 C8 H8 120.347 1.50 -928 C7 C8 H8 120.216 1.50 -928 C6 C7 C8 119.633 1.50 -928 C6 C7 H7 120.271 1.50 -928 C8 C7 H7 120.096 1.50 +928 N15 C14 C4 180.000 3.00 +928 C14 C4 C3 127.363 2.21 +928 C14 C4 C5 124.827 3.00 +928 C3 C4 C5 107.809 3.00 +928 C4 C3 N2 110.969 1.50 +928 C4 C3 H3 124.903 1.50 +928 N2 C3 H3 124.128 3.00 +928 C3 N2 N1 103.887 1.50 +928 C4 C5 N13 128.955 3.00 +928 C4 C5 N1 106.147 1.50 +928 N13 C5 N1 124.898 3.00 +928 C5 N13 HN13 120.041 3.00 +928 C5 N13 HN1A 120.041 3.00 +928 HN13 N13 HN1A 119.918 3.00 +928 N2 N1 C5 111.188 1.50 +928 N2 N1 C6 118.994 1.50 +928 C5 N1 C6 129.818 1.50 +928 N1 C6 C11 119.643 1.50 +928 N1 C6 C7 119.643 1.50 +928 C11 C6 C7 120.713 1.50 +928 C6 C11 C10 119.675 1.50 +928 C6 C11 H11 120.256 1.50 +928 C10 C11 H11 120.069 1.50 +928 C11 C10 C9 119.352 1.50 +928 C11 C10 H10 120.268 1.50 +928 C9 C10 H10 120.380 1.50 +928 C10 C9 CL12 119.384 1.50 +928 C10 C9 C8 121.233 1.50 +928 CL12 C9 C8 119.374 1.50 +928 C9 C8 C7 119.352 1.50 +928 C9 C8 H8 120.380 1.50 +928 C7 C8 H8 120.268 1.50 +928 C6 C7 C8 119.675 1.50 +928 C6 C7 H7 120.256 1.50 +928 C8 C7 H7 120.069 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -128,69 +157,88 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -928 const_10 C11 C10 C9 CL12 180.000 10.0 2 -928 const_14 C7 C8 C9 CL12 180.000 10.0 2 -928 const_17 C6 C7 C8 C9 0.000 10.0 2 -928 other_tor_1 N15 C14 C4 C3 90.000 10.0 1 -928 const_22 N2 C3 C4 C14 180.000 10.0 2 -928 const_36 C14 C4 C5 N13 0.000 10.0 2 -928 const_25 C4 C3 N2 N1 0.000 10.0 2 -928 const_27 C5 N1 N2 C3 0.000 10.0 2 -928 sp2_sp2_1 C4 C5 N13 HN13 180.000 5.0 2 -928 const_31 N13 C5 N1 N2 180.000 10.0 2 -928 sp2_sp2_6 C11 C6 N1 N2 0.000 5.0 2 -928 const_39 N1 C6 C7 C8 180.000 10.0 2 -928 const_sp2_sp2_2 C10 C11 C6 N1 180.000 5.0 2 -928 const_sp2_sp2_5 C9 C10 C11 C6 0.000 5.0 2 +928 const_0 C11 C10 C9 CL12 180.000 0.0 1 +928 const_1 C7 C8 C9 CL12 180.000 0.0 1 +928 const_2 C6 C7 C8 C9 0.000 0.0 1 +928 const_3 N2 C3 C4 C14 180.000 0.0 1 +928 const_4 C14 C4 C5 N13 0.000 0.0 1 +928 const_5 C4 C3 N2 N1 0.000 0.0 1 +928 const_6 C5 N1 N2 C3 0.000 0.0 1 +928 sp2_sp2_1 C4 C5 N13 HN13 180.000 5.0 2 +928 const_7 N13 C5 N1 N2 180.000 0.0 1 +928 sp2_sp2_2 C11 C6 N1 N2 0.000 5.0 2 +928 const_8 N1 C6 C7 C8 180.000 0.0 1 +928 const_9 C10 C11 C6 N1 180.000 0.0 1 +928 const_10 C9 C10 C11 C6 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -928 plan-1 C10 0.020 -928 plan-1 C11 0.020 -928 plan-1 C6 0.020 -928 plan-1 C7 0.020 -928 plan-1 C8 0.020 -928 plan-1 C9 0.020 -928 plan-1 CL12 0.020 -928 plan-1 H10 0.020 -928 plan-1 H11 0.020 -928 plan-1 H7 0.020 -928 plan-1 H8 0.020 -928 plan-1 N1 0.020 -928 plan-2 C14 0.020 -928 plan-2 C3 0.020 -928 plan-2 C4 0.020 -928 plan-2 C5 0.020 -928 plan-2 C6 0.020 -928 plan-2 H3 0.020 -928 plan-2 N1 0.020 -928 plan-2 N13 0.020 -928 plan-2 N2 0.020 -928 plan-3 C5 0.020 -928 plan-3 HN13 0.020 -928 plan-3 HN1A 0.020 -928 plan-3 N13 0.020 +928 plan-1 C10 0.020 +928 plan-1 C11 0.020 +928 plan-1 C6 0.020 +928 plan-1 C7 0.020 +928 plan-1 C8 0.020 +928 plan-1 C9 0.020 +928 plan-1 CL12 0.020 +928 plan-1 H10 0.020 +928 plan-1 H11 0.020 +928 plan-1 H7 0.020 +928 plan-1 H8 0.020 +928 plan-1 N1 0.020 +928 plan-2 C14 0.020 +928 plan-2 C3 0.020 +928 plan-2 C4 0.020 +928 plan-2 C5 0.020 +928 plan-2 C6 0.020 +928 plan-2 H3 0.020 +928 plan-2 N1 0.020 +928 plan-2 N13 0.020 +928 plan-2 N2 0.020 +928 plan-3 C5 0.020 +928 plan-3 HN13 0.020 +928 plan-3 HN1A 0.020 +928 plan-3 N13 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +928 ring-1 C6 YES +928 ring-1 C11 YES +928 ring-1 C10 YES +928 ring-1 C9 YES +928 ring-1 C8 YES +928 ring-1 C7 YES +928 ring-2 C4 YES +928 ring-2 C3 YES +928 ring-2 N2 YES +928 ring-2 C5 YES +928 ring-2 N1 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -928 SMILES ACDLabs 10.04 Clc2ccc(n1ncc(C#N)c1N)cc2 -928 SMILES_CANONICAL CACTVS 3.341 Nc1n(ncc1C#N)c2ccc(Cl)cc2 -928 SMILES CACTVS 3.341 Nc1n(ncc1C#N)c2ccc(Cl)cc2 -928 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1n2c(c(cn2)C#N)N)Cl -928 SMILES "OpenEye OEToolkits" 1.5.0 c1cc(ccc1n2c(c(cn2)C#N)N)Cl -928 InChI InChI 1.03 InChI=1S/C10H7ClN4/c11-8-1-3-9(4-2-8)15-10(13)7(5-12)6-14-15/h1-4,6H,13H2 -928 InChIKey InChI 1.03 WIWSALMJHPGFDY-UHFFFAOYSA-N +928 SMILES ACDLabs 10.04 "Clc2ccc(n1ncc(C#N)c1N)cc2" +928 SMILES_CANONICAL CACTVS 3.341 "Nc1n(ncc1C#N)c2ccc(Cl)cc2" +928 SMILES CACTVS 3.341 "Nc1n(ncc1C#N)c2ccc(Cl)cc2" +928 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1n2c(c(cn2)C#N)N)Cl" +928 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1n2c(c(cn2)C#N)N)Cl" +928 InChI InChI 1.03 "InChI=1S/C10H7ClN4/c11-8-1-3-9(4-2-8)15-10(13)7(5-12)6-14-15/h1-4,6H,13H2" +928 InChIKey InChI 1.03 WIWSALMJHPGFDY-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -928 acedrg 243 "dictionary generator" -928 acedrg_database 11 "data source" -928 rdkit 2017.03.2 "Chemoinformatics tool" -928 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +928 acedrg 326 "dictionary generator" +928 acedrg_database 12 "data source" +928 rdkit 2023.03.3 "Chemoinformatics tool" +928 servalcat 0.4.120 'optimization tool' diff --git a/9/92F.cif b/9/92F.cif index 004c2db2d..2ac6b8896 100644 --- a/9/92F.cif +++ b/9/92F.cif @@ -7,107 +7,151 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -92F 92F 7-amino-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-2-oxo-2,3-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile NON-POLYMER 38 26 . +92F 92F "7-amino-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-2-oxo-2,3-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile" NON-POLYMER 38 26 . data_comp_92F loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -92F P P P 0 -25.393 -2.402 22.141 -92F OP1 O O 0 -24.928 -3.844 22.069 -92F OP2 O OP -1 -24.251 -1.423 22.338 -92F "O5'" O O2 0 -26.014 -2.068 20.689 -92F "C5'" C CH2 0 -27.157 -2.831 20.226 -92F "C4'" C CH1 0 -27.544 -2.364 18.845 -92F "O4'" O O2 0 -26.449 -2.581 17.930 -92F "C3'" C CH1 0 -28.730 -3.094 18.227 -92F "C2'" C CH2 0 -28.461 -2.967 16.733 -92F "C1'" C CH1 0 -26.945 -2.848 16.633 -92F N1 N NR6 0 -26.274 -4.080 16.133 -92F C6 C CR16 0 -26.366 -5.199 16.866 -92F C2 C CR6 0 -25.561 -4.068 14.902 -92F O2 O O 0 -25.492 -3.020 14.238 -92F N3 N NRD6 0 -24.956 -5.196 14.457 -92F C4 C CR66 0 -25.042 -6.337 15.197 -92F C5 C CR66 0 -25.755 -6.363 16.430 -92F C20 C CR16 0 -25.790 -7.586 17.127 -92F N23 N NRD6 0 -24.413 -7.442 14.697 -92F C22 C CR6 0 -24.459 -8.584 15.371 -92F N26 N NH2 0 -23.823 -9.650 14.840 -92F C21 C CR6 0 -25.148 -8.691 16.606 -92F C24 C CSP 0 -25.188 -9.940 17.324 -92F N25 N NSP 0 -25.183 -10.927 17.911 -92F "O3'" O OH1 0 -29.951 -2.449 18.575 -92F OP3 O OP -1 -26.524 -2.196 23.132 -92F H3 H H 0 -27.918 -2.705 20.845 -92F H4 H H 0 -26.930 -3.793 20.201 -92F H5 H H 0 -27.741 -1.398 18.885 -92F H6 H H 0 -28.743 -4.041 18.504 -92F H7 H H 0 -28.900 -2.171 16.363 -92F H8 H H 0 -28.785 -3.758 16.249 -92F H9 H H 0 -26.723 -2.082 16.046 -92F H10 H H 0 -26.840 -5.189 17.671 -92F H13 H H 0 -26.252 -7.649 17.949 -92F H14 H H 0 -24.109 -10.000 14.089 -92F H15 H H 0 -23.126 -9.991 15.248 -92F H16 H H 0 -30.086 -2.544 19.408 +92F P P1 P P 0 -4.060 3.213 0.735 +92F OP1 O1 O O 0 -2.714 3.591 1.336 +92F OP2 O2 O OP -1 -5.131 2.978 1.791 +92F "O5'" O3 O O2 0 -3.844 1.802 -0.034 +92F "C5'" C1 C CH2 0 -3.417 0.610 0.661 +92F "C4'" C2 C CH1 0 -3.029 -0.444 -0.347 +92F "O4'" O4 O O2 0 -1.910 0.018 -1.137 +92F "C3'" C3 C CH1 0 -2.570 -1.789 0.230 +92F "C2'" C4 C CH2 0 -1.673 -2.331 -0.877 +92F "C1'" C5 C CH1 0 -1.140 -1.080 -1.591 +92F N1 N1 N NH0 0 0.314 -0.824 -1.327 +92F C6 C6 C CR16 0 0.722 -0.126 -0.260 +92F C2 C7 C CR6 0 1.269 -1.359 -2.229 +92F O2 O5 O O 0 0.856 -2.005 -3.198 +92F N3 N2 N N20 0 2.601 -1.165 -2.039 +92F C4 C8 C CR66 0 3.023 -0.452 -0.961 +92F C5 C9 C CR66 0 2.102 0.087 -0.042 +92F C20 C10 C CR16 0 2.623 0.814 1.048 +92F N23 N3 N N20 0 4.369 -0.292 -0.823 +92F C22 C11 C CR6 0 4.849 0.393 0.206 +92F N26 N4 N NH2 0 6.187 0.519 0.291 +92F C21 C12 C CR6 0 3.970 0.970 1.179 +92F C24 C13 C CSP 0 4.489 1.712 2.295 +92F N25 N5 N NSP 0 4.902 2.302 3.183 +92F "O3'" O6 O OH1 0 -3.668 -2.675 0.444 +92F OP3 OP3 O OP -1 -4.509 4.195 -0.336 +92F H3 H3 H H 0 -2.640 0.819 1.242 +92F H4 H4 H H 0 -4.154 0.271 1.232 +92F H5 H5 H H 0 -3.805 -0.595 -0.947 +92F H6 H6 H H 0 -2.055 -1.661 1.068 +92F H7 H7 H H 0 -0.946 -2.854 -0.505 +92F H8 H8 H H 0 -2.177 -2.890 -1.489 +92F H9 H9 H H 0 -1.288 -1.175 -2.568 +92F H10 H10 H H 0 0.088 0.224 0.343 +92F H13 H13 H H 0 2.039 1.191 1.685 +92F H14 H14 H H 0 6.685 0.149 -0.328 +92F H15 H15 H H 0 6.564 0.958 0.945 +92F H16 H16 H H 0 -4.088 -2.451 1.138 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +92F P P(OC)(O)3 +92F OP1 O(PO3) +92F OP2 O(PO3) +92F "O5'" O(CC[5]HH)(PO3) +92F "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +92F "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>} +92F "O4'" O[5](C[5]N[6a]C[5]H)(C[5]C[5]CH){1|O<2>,2|C<3>,3|H<1>} +92F "C3'" C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +92F "C2'" C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(H)2{1|C<4>,1|H<1>,2|C<3>} +92F "C1'" C[5](N[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(H){1|C<3>,1|C<4>,1|N<2>,1|O<1>,1|O<2>,3|H<1>} +92F N1 N[6a](C[6a]C[6a,6a]H)(C[5]C[5]O[5]H)(C[6a]N[6a]O){2|C<3>,2|C<4>,2|H<1>} +92F C6 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C[5])(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>,2|N<2>} +92F C2 C[6a](N[6a]C[6a]C[5])(N[6a]C[6a,6a])(O){1|C<3>,1|C<4>,1|N<2>,1|O<2>,2|H<1>} +92F O2 O(C[6a]N[6a]2) +92F N3 N[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]N[6a]O){1|C<4>,3|C<3>} +92F C4 C[6a,6a](C[6a,6a]C[6a]2)(N[6a]C[6a])2{1|C<3>,1|O<1>,2|H<1>,2|N<3>} +92F C5 C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]H){1|C<2>,1|C<4>,2|C<3>} +92F C20 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){1|H<1>,2|N<2>,2|N<3>} +92F N23 N[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]N){1|C<2>,3|C<3>} +92F C22 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(NHH){1|C<3>,1|H<1>,1|N<2>} +92F N26 N(C[6a]C[6a]N[6a])(H)2 +92F C21 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]N)(CN){2|C<3>} +92F C24 C(C[6a]C[6a]2)(N) +92F N25 N(CC[6a]) +92F "O3'" O(C[5]C[5]2H)(H) +92F OP3 O(PO3) +92F H3 H(CC[5]HO) +92F H4 H(CC[5]HO) +92F H5 H(C[5]C[5]O[5]C) +92F H6 H(C[5]C[5]2O) +92F H7 H(C[5]C[5]2H) +92F H8 H(C[5]C[5]2H) +92F H9 H(C[5]N[6a]C[5]O[5]) +92F H10 H(C[6a]C[6a,6a]N[6a]) +92F H13 H(C[6a]C[6a,6a]C[6a]) +92F H14 H(NC[6a]H) +92F H15 H(NC[6a]H) +92F H16 H(OC[5]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -92F C2 O2 DOUBLE n 1.241 0.0134 1.241 0.0134 -92F C2 N3 SINGLE y 1.339 0.0200 1.339 0.0200 -92F N3 C4 DOUBLE y 1.362 0.0100 1.362 0.0100 +92F C2 O2 DOUBLE n 1.236 0.0123 1.236 0.0123 +92F C2 N3 SINGLE y 1.359 0.0105 1.359 0.0105 +92F N3 C4 DOUBLE y 1.361 0.0100 1.361 0.0100 92F C4 N23 SINGLE y 1.361 0.0100 1.361 0.0100 -92F N23 C22 DOUBLE y 1.315 0.0131 1.315 0.0131 -92F C22 N26 SINGLE n 1.348 0.0160 1.348 0.0160 -92F N1 C2 SINGLE y 1.411 0.0100 1.411 0.0100 -92F C4 C5 SINGLE y 1.417 0.0200 1.417 0.0200 -92F C22 C21 SINGLE y 1.396 0.0185 1.396 0.0185 -92F "C1'" N1 SINGLE n 1.474 0.0141 1.474 0.0141 +92F N23 C22 DOUBLE y 1.320 0.0140 1.320 0.0140 +92F C22 N26 SINGLE n 1.342 0.0107 1.342 0.0107 +92F N1 C2 SINGLE y 1.413 0.0100 1.413 0.0100 +92F C4 C5 SINGLE y 1.411 0.0100 1.411 0.0100 +92F C22 C21 SINGLE y 1.419 0.0184 1.419 0.0184 +92F "C1'" N1 SINGLE n 1.489 0.0100 1.489 0.0100 92F N1 C6 SINGLE y 1.333 0.0100 1.333 0.0100 -92F C6 C5 DOUBLE y 1.380 0.0132 1.380 0.0132 -92F C5 C20 SINGLE y 1.405 0.0186 1.405 0.0186 -92F "C2'" "C1'" SINGLE n 1.520 0.0100 1.520 0.0100 -92F "C3'" "C2'" SINGLE n 1.522 0.0100 1.522 0.0100 -92F "O4'" "C1'" SINGLE n 1.413 0.0100 1.413 0.0100 -92F C20 C21 DOUBLE y 1.378 0.0100 1.378 0.0100 -92F C21 C24 SINGLE n 1.440 0.0102 1.440 0.0102 -92F C24 N25 TRIPLE n 1.149 0.0200 1.149 0.0200 -92F "C3'" "O3'" SINGLE n 1.424 0.0100 1.424 0.0100 -92F "C4'" "C3'" SINGLE n 1.526 0.0115 1.526 0.0115 +92F C6 C5 DOUBLE y 1.413 0.0163 1.413 0.0163 +92F C5 C20 SINGLE y 1.412 0.0100 1.412 0.0100 +92F "C2'" "C1'" SINGLE n 1.532 0.0100 1.532 0.0100 +92F "C3'" "C2'" SINGLE n 1.523 0.0101 1.523 0.0101 +92F "O4'" "C1'" SINGLE n 1.412 0.0100 1.412 0.0100 +92F C20 C21 DOUBLE y 1.365 0.0117 1.365 0.0117 +92F C21 C24 SINGLE n 1.436 0.0100 1.436 0.0100 +92F C24 N25 TRIPLE n 1.143 0.0104 1.143 0.0104 +92F "C3'" "O3'" SINGLE n 1.425 0.0128 1.425 0.0128 +92F "C4'" "C3'" SINGLE n 1.530 0.0119 1.530 0.0119 92F "C4'" "O4'" SINGLE n 1.445 0.0100 1.445 0.0100 -92F "C5'" "C4'" SINGLE n 1.509 0.0100 1.509 0.0100 -92F "O5'" "C5'" SINGLE n 1.450 0.0166 1.450 0.0166 -92F P "O5'" SINGLE n 1.614 0.0178 1.614 0.0178 -92F P OP1 DOUBLE n 1.517 0.0192 1.517 0.0192 -92F P OP2 SINGLE n 1.517 0.0192 1.517 0.0192 -92F P OP3 SINGLE n 1.517 0.0192 1.517 0.0192 -92F "C5'" H3 SINGLE n 1.089 0.0100 0.989 0.0200 -92F "C5'" H4 SINGLE n 1.089 0.0100 0.989 0.0200 -92F "C4'" H5 SINGLE n 1.089 0.0100 0.987 0.0170 -92F "C3'" H6 SINGLE n 1.089 0.0100 0.988 0.0189 -92F "C2'" H7 SINGLE n 1.089 0.0100 0.982 0.0200 -92F "C2'" H8 SINGLE n 1.089 0.0100 0.982 0.0200 -92F "C1'" H9 SINGLE n 1.089 0.0100 0.991 0.0103 -92F C6 H10 SINGLE n 1.082 0.0130 0.934 0.0100 -92F C20 H13 SINGLE n 1.082 0.0130 0.945 0.0200 -92F N26 H14 SINGLE n 1.016 0.0100 0.877 0.0200 -92F N26 H15 SINGLE n 1.016 0.0100 0.877 0.0200 -92F "O3'" H16 SINGLE n 0.970 0.0120 0.849 0.0200 +92F "C5'" "C4'" SINGLE n 1.507 0.0100 1.507 0.0100 +92F "O5'" "C5'" SINGLE n 1.444 0.0118 1.444 0.0118 +92F P "O5'" SINGLE n 1.621 0.0100 1.621 0.0100 +92F P OP1 DOUBLE n 1.521 0.0200 1.521 0.0200 +92F P OP2 SINGLE n 1.521 0.0200 1.521 0.0200 +92F P OP3 SINGLE n 1.521 0.0200 1.521 0.0200 +92F "C5'" H3 SINGLE n 1.092 0.0100 0.991 0.0200 +92F "C5'" H4 SINGLE n 1.092 0.0100 0.991 0.0200 +92F "C4'" H5 SINGLE n 1.092 0.0100 0.990 0.0200 +92F "C3'" H6 SINGLE n 1.092 0.0100 0.991 0.0181 +92F "C2'" H7 SINGLE n 1.092 0.0100 0.970 0.0100 +92F "C2'" H8 SINGLE n 1.092 0.0100 0.970 0.0100 +92F "C1'" H9 SINGLE n 1.092 0.0100 0.993 0.0100 +92F C6 H10 SINGLE n 1.085 0.0150 0.943 0.0200 +92F C20 H13 SINGLE n 1.085 0.0150 0.943 0.0176 +92F N26 H14 SINGLE n 1.013 0.0120 0.875 0.0200 +92F N26 H15 SINGLE n 1.013 0.0120 0.875 0.0200 +92F "O3'" H16 SINGLE n 0.972 0.0180 0.839 0.0200 loop_ _chem_comp_angle.comp_id @@ -116,75 +160,75 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -92F "O5'" P OP1 105.808 2.07 -92F "O5'" P OP2 105.808 2.07 -92F "O5'" P OP3 105.808 2.07 -92F OP1 P OP2 112.864 1.69 -92F OP1 P OP3 112.864 1.69 -92F OP2 P OP3 112.864 1.69 -92F "C5'" "O5'" P 118.783 1.50 -92F "C4'" "C5'" "O5'" 109.342 1.50 -92F "C4'" "C5'" H3 109.624 1.50 -92F "C4'" "C5'" H4 109.624 1.50 -92F "O5'" "C5'" H3 109.845 1.50 -92F "O5'" "C5'" H4 109.845 1.50 -92F H3 "C5'" H4 108.472 1.50 -92F "C3'" "C4'" "O4'" 105.770 1.50 -92F "C3'" "C4'" "C5'" 114.866 1.63 -92F "C3'" "C4'" H5 109.069 1.50 -92F "O4'" "C4'" "C5'" 109.615 1.50 -92F "O4'" "C4'" H5 108.698 1.50 -92F "C5'" "C4'" H5 108.268 1.50 -92F "C1'" "O4'" "C4'" 109.692 1.50 -92F "C2'" "C3'" "O3'" 110.636 2.59 -92F "C2'" "C3'" "C4'" 102.800 1.50 -92F "C2'" "C3'" H6 110.862 1.50 -92F "O3'" "C3'" "C4'" 110.527 2.37 -92F "O3'" "C3'" H6 110.713 1.50 -92F "C4'" "C3'" H6 110.775 1.50 -92F "C1'" "C2'" "C3'" 102.834 1.50 -92F "C1'" "C2'" H7 111.187 1.50 -92F "C1'" "C2'" H8 111.187 1.50 -92F "C3'" "C2'" H7 111.310 1.50 -92F "C3'" "C2'" H8 111.310 1.50 -92F H7 "C2'" H8 108.952 1.50 -92F N1 "C1'" "C2'" 113.941 1.50 -92F N1 "C1'" "O4'" 107.505 1.50 -92F N1 "C1'" H9 109.002 1.83 -92F "C2'" "C1'" "O4'" 106.308 1.50 -92F "C2'" "C1'" H9 109.741 1.50 -92F "O4'" "C1'" H9 109.550 1.50 -92F C2 N1 "C1'" 119.310 1.50 -92F C2 N1 C6 120.974 2.37 -92F "C1'" N1 C6 119.716 2.37 -92F N1 C6 C5 118.967 1.65 -92F N1 C6 H10 120.173 2.80 -92F C5 C6 H10 120.860 1.50 -92F O2 C2 N3 121.394 1.50 -92F O2 C2 N1 118.637 1.50 -92F N3 C2 N1 119.969 3.00 -92F C2 N3 C4 119.537 1.50 -92F N3 C4 N23 116.159 1.50 -92F N3 C4 C5 121.923 1.50 -92F N23 C4 C5 121.918 1.50 -92F C4 C5 C6 118.631 1.50 -92F C4 C5 C20 118.064 1.50 -92F C6 C5 C20 123.305 1.75 -92F C5 C20 C21 120.601 1.50 -92F C5 C20 H13 119.610 1.50 -92F C21 C20 H13 119.789 1.50 -92F C4 N23 C22 118.253 1.50 -92F N23 C22 N26 118.265 1.50 -92F N23 C22 C21 121.158 1.50 -92F N26 C22 C21 120.577 2.27 -92F C22 N26 H14 119.936 1.50 -92F C22 N26 H15 119.936 1.50 -92F H14 N26 H15 120.128 1.85 -92F C22 C21 C20 120.007 1.50 -92F C22 C21 C24 120.301 1.50 -92F C20 C21 C24 119.692 1.50 -92F C21 C24 N25 177.968 1.50 -92F "C3'" "O3'" H16 109.026 2.38 +92F "O5'" P OP1 105.989 3.00 +92F "O5'" P OP2 105.989 3.00 +92F "O5'" P OP3 105.989 3.00 +92F OP1 P OP2 112.951 3.00 +92F OP1 P OP3 112.951 3.00 +92F OP2 P OP3 112.951 3.00 +92F "C5'" "O5'" P 120.200 3.00 +92F "C4'" "C5'" "O5'" 109.454 1.61 +92F "C4'" "C5'" H3 109.589 1.50 +92F "C4'" "C5'" H4 109.589 1.50 +92F "O5'" "C5'" H3 109.882 1.50 +92F "O5'" "C5'" H4 109.882 1.50 +92F H3 "C5'" H4 108.471 1.50 +92F "C3'" "C4'" "O4'" 105.546 1.50 +92F "C3'" "C4'" "C5'" 113.954 2.40 +92F "C3'" "C4'" H5 109.033 1.50 +92F "O4'" "C4'" "C5'" 110.351 1.93 +92F "O4'" "C4'" H5 108.778 1.50 +92F "C5'" "C4'" H5 108.351 1.59 +92F "C1'" "O4'" "C4'" 109.881 1.50 +92F "C2'" "C3'" "O3'" 110.452 3.00 +92F "C2'" "C3'" "C4'" 102.581 1.50 +92F "C2'" "C3'" H6 110.938 1.50 +92F "O3'" "C3'" "C4'" 110.611 3.00 +92F "O3'" "C3'" H6 110.786 1.88 +92F "C4'" "C3'" H6 110.734 1.65 +92F "C1'" "C2'" "C3'" 102.658 2.13 +92F "C1'" "C2'" H7 111.181 1.50 +92F "C1'" "C2'" H8 111.181 1.50 +92F "C3'" "C2'" H7 111.287 1.86 +92F "C3'" "C2'" H8 111.287 1.86 +92F H7 "C2'" H8 109.095 1.50 +92F N1 "C1'" "C2'" 113.317 2.06 +92F N1 "C1'" "O4'" 108.191 1.50 +92F N1 "C1'" H9 108.786 3.00 +92F "C2'" "C1'" "O4'" 106.263 1.50 +92F "C2'" "C1'" H9 109.883 1.50 +92F "O4'" "C1'" H9 109.467 1.50 +92F C2 N1 "C1'" 118.923 1.50 +92F C2 N1 C6 121.109 1.50 +92F "C1'" N1 C6 119.968 3.00 +92F N1 C6 C5 118.771 2.73 +92F N1 C6 H10 120.164 3.00 +92F C5 C6 H10 121.065 1.50 +92F O2 C2 N3 121.801 1.50 +92F O2 C2 N1 117.507 1.50 +92F N3 C2 N1 120.692 3.00 +92F C2 N3 C4 119.306 1.50 +92F N3 C4 N23 116.682 1.50 +92F N3 C4 C5 121.590 1.50 +92F N23 C4 C5 121.729 1.50 +92F C4 C5 C6 118.531 1.50 +92F C4 C5 C20 118.039 1.50 +92F C6 C5 C20 123.429 3.00 +92F C5 C20 C21 120.637 1.50 +92F C5 C20 H13 119.643 1.50 +92F C21 C20 H13 119.720 1.50 +92F C4 N23 C22 118.165 1.50 +92F N23 C22 N26 118.052 1.50 +92F N23 C22 C21 120.905 1.50 +92F N26 C22 C21 121.044 1.50 +92F C22 N26 H14 119.037 3.00 +92F C22 N26 H15 119.037 3.00 +92F H14 N26 H15 121.926 3.00 +92F C22 C21 C20 120.525 3.00 +92F C22 C21 C24 119.251 1.60 +92F C20 C21 C24 120.224 2.79 +92F C21 C24 N25 180.000 3.00 +92F "C3'" "O3'" H16 108.690 3.00 loop_ _chem_comp_tor.comp_id @@ -196,35 +240,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -92F C2e-chi "O4'" "C1'" N1 C2 210.000 10.000 6 -92F C2e-nyu0 "C4'" "O4'" "C1'" "C2" 340.700 6.300 1 -92F C2e-nyu1 "O4'" "C1'" "C2'" "C3'" 32.800 4.900 1 -92F C2e-nyu2 "C1'" "C2'" "C3'" "C4'" 326.9 3.600 1 -92F C2e-nyu3 "C2'" "C3'" "C4'" "O4'" 22.600 4.500 1 -92F C2e-nyu4 "C3'" "C4'" "O4'" "C1'" 357.700 6.100 1 -92F C3e-chi "O4'" "C1'" N1 C2 210.000 10.000 6 -92F C3e-nyu0 "C4'" "O4'" "C1'" "C2'" 2.8 6.100 1 -92F C3e-nyu1 "O4'" "C1'" "C2'" "C3'" 335.00 4.900 1 -92F C3e-nyu2 "C1'" "C2'" "C3'" "C4'" 35.9 2.800 1 -92F C3e-nyu3 "C2'" "C3'" "C4'" "O4'" 324.700 3.100 1 -92F C3e-nyu4 "C3'" "C4'" "O4'" "C1'" 20.500 5.100 1 -92F alpha "C5'" "O5'" P OP3 -60.000 10.00 3 -92F beta P "O5'" "C5'" "C4'" 180.000 10.00 3 -92F gamma "O5'" "C5'" "C4'" "C3'" 180.000 10.00 3 -92F const_33 C5 C6 N1 C2 0.000 10.0 2 -92F const_20 O2 C2 N1 "C1'" 0.000 10.0 2 -92F const_29 C4 C5 C6 N1 0.000 10.0 2 -92F const_22 O2 C2 N3 C4 180.000 10.0 2 -92F const_24 N23 C4 N3 C2 180.000 10.0 2 -92F const_25 N3 C4 C5 C6 0.000 10.0 2 -92F const_sp2_sp2_2 N3 C4 N23 C22 180.000 5.0 2 -92F const_13 C21 C20 C5 C4 0.000 10.0 2 -92F const_10 C5 C20 C21 C24 180.000 10.0 2 -92F const_sp2_sp2_4 N26 C22 N23 C4 180.000 5.0 2 -92F sp2_sp2_3 N23 C22 N26 H14 0.000 5.0 2 -92F const_sp2_sp2_8 C24 C21 C22 N26 0.000 5.0 2 -92F other_tor_1 N25 C24 C21 C22 90.000 10.0 1 -92F sp3_sp3_31 "C2'" "C3'" "O3'" H16 180.000 10.0 3 +92F sp3_sp3_1 "C5'" "O5'" P OP1 60.000 10.0 3 +92F const_0 C5 C6 N1 C2 0.000 0.0 1 +92F const_1 O2 C2 N1 "C1'" 0.000 0.0 1 +92F const_2 C4 C5 C6 N1 0.000 0.0 1 +92F const_3 O2 C2 N3 C4 180.000 0.0 1 +92F const_4 N23 C4 N3 C2 180.000 0.0 1 +92F const_5 N3 C4 C5 C6 0.000 0.0 1 +92F const_6 N3 C4 N23 C22 180.000 0.0 1 +92F const_7 C21 C20 C5 C4 0.000 0.0 1 +92F const_8 C5 C20 C21 C24 180.000 0.0 1 +92F const_9 N26 C22 N23 C4 180.000 0.0 1 +92F sp2_sp2_1 N23 C22 N26 H14 0.000 5.0 2 +92F const_10 C24 C21 C22 N26 0.000 0.0 1 +92F sp3_sp3_2 "C4'" "C5'" "O5'" P 180.000 10.0 3 +92F sp3_sp3_3 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +92F sp3_sp3_4 "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 +92F sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +92F sp3_sp3_6 N1 "C1'" "O4'" "C4'" 180.000 10.0 3 +92F sp3_sp3_7 "C2'" "C3'" "O3'" H16 180.000 10.0 3 +92F sp3_sp3_8 "C1'" "C2'" "C3'" "O3'" 60.000 10.0 3 +92F sp3_sp3_9 N1 "C1'" "C2'" "C3'" -60.000 10.0 3 +92F sp2_sp3_1 C2 N1 "C1'" "C2'" 150.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -234,10 +271,10 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -92F chir_1 P "O5'" OP2 OP3 both -92F chir_2 "C4'" "O4'" "C3'" "C5'" negative -92F chir_3 "C3'" "O3'" "C4'" "C2'" positive -92F chir_4 "C1'" "O4'" N1 "C2'" negative +92F chir_1 "C4'" "O4'" "C3'" "C5'" negative +92F chir_2 "C3'" "O3'" "C4'" "C2'" positive +92F chir_3 "C1'" "O4'" N1 "C2'" negative +92F chir_4 P "O5'" OP2 OP3 both loop_ _chem_comp_plane_atom.comp_id @@ -247,23 +284,52 @@ _chem_comp_plane_atom.dist_esd 92F plan-1 "C1'" 0.020 92F plan-1 C2 0.020 92F plan-1 C20 0.020 -92F plan-1 C21 0.020 -92F plan-1 C22 0.020 -92F plan-1 C24 0.020 92F plan-1 C4 0.020 92F plan-1 C5 0.020 92F plan-1 C6 0.020 92F plan-1 H10 0.020 -92F plan-1 H13 0.020 92F plan-1 N1 0.020 92F plan-1 N23 0.020 -92F plan-1 N26 0.020 92F plan-1 N3 0.020 92F plan-1 O2 0.020 +92F plan-2 C20 0.020 +92F plan-2 C21 0.020 92F plan-2 C22 0.020 -92F plan-2 H14 0.020 -92F plan-2 H15 0.020 +92F plan-2 C24 0.020 +92F plan-2 C4 0.020 +92F plan-2 C5 0.020 +92F plan-2 C6 0.020 +92F plan-2 H13 0.020 +92F plan-2 N23 0.020 92F plan-2 N26 0.020 +92F plan-2 N3 0.020 +92F plan-3 C22 0.020 +92F plan-3 H14 0.020 +92F plan-3 H15 0.020 +92F plan-3 N26 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +92F ring-1 N1 YES +92F ring-1 C6 YES +92F ring-1 C2 YES +92F ring-1 N3 YES +92F ring-1 C4 YES +92F ring-1 C5 YES +92F ring-2 C4 YES +92F ring-2 C5 YES +92F ring-2 C20 YES +92F ring-2 N23 YES +92F ring-2 C22 YES +92F ring-2 C21 YES +92F ring-3 C4' NO +92F ring-3 O4' NO +92F ring-3 C3' NO +92F ring-3 C2' NO +92F ring-3 C1' NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -271,23 +337,23 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -92F SMILES ACDLabs 12.01 P(=O)(O)(O)OCC1OC(CC1O)N2C=C3C(=NC2=O)N=C(C(=C3)C#N)N -92F InChI InChI 1.03 InChI=1S/C13H14N5O7P/c14-3-6-1-7-4-18(13(20)17-12(7)16-11(6)15)10-2-8(19)9(25-10)5-24-26(21,22)23/h1,4,8-10,19H,2,5H2,(H2,21,22,23)(H2,15,16,17,20)/t8-,9+,10+/m0/s1 +92F SMILES ACDLabs 12.01 "P(=O)(O)(O)OCC1OC(CC1O)N2C=C3C(=NC2=O)N=C(C(=C3)C#N)N" +92F InChI InChI 1.03 "InChI=1S/C13H14N5O7P/c14-3-6-1-7-4-18(13(20)17-12(7)16-11(6)15)10-2-8(19)9(25-10)5-24-26(21,22)23/h1,4,8-10,19H,2,5H2,(H2,21,22,23)(H2,15,16,17,20)/t8-,9+,10+/m0/s1" 92F InChIKey InChI 1.03 PQSYAYGDMFQUTR-IVZWLZJFSA-N -92F SMILES_CANONICAL CACTVS 3.385 NC1=NC2=NC(=O)N(C=C2C=C1C#N)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3 -92F SMILES CACTVS 3.385 NC1=NC2=NC(=O)N(C=C2C=C1C#N)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3 -92F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C1[C@@H]([C@H](O[C@H]1N2C=C3C=C(C(=NC3=NC2=O)N)C#N)COP(=O)(O)O)O -92F SMILES "OpenEye OEToolkits" 2.0.6 C1C(C(OC1N2C=C3C=C(C(=NC3=NC2=O)N)C#N)COP(=O)(O)O)O +92F SMILES_CANONICAL CACTVS 3.385 "NC1=NC2=NC(=O)N(C=C2C=C1C#N)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3" +92F SMILES CACTVS 3.385 "NC1=NC2=NC(=O)N(C=C2C=C1C#N)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3" +92F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1[C@@H]([C@H](O[C@H]1N2C=C3C=C(C(=NC3=NC2=O)N)C#N)COP(=O)(O)O)O" +92F SMILES "OpenEye OEToolkits" 2.0.6 "C1C(C(OC1N2C=C3C=C(C(=NC3=NC2=O)N)C#N)COP(=O)(O)O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -92F acedrg 243 "dictionary generator" -92F acedrg_database 11 "data source" -92F rdkit 2017.03.2 "Chemoinformatics tool" -92F refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +92F acedrg 326 "dictionary generator" +92F acedrg_database 12 "data source" +92F rdkit 2023.03.3 "Chemoinformatics tool" +92F servalcat 0.4.120 'optimization tool' loop_ _chem_comp_alias.comp_id diff --git a/9/92T.cif b/9/92T.cif index 7f11faec2..5d906c640 100644 --- a/9/92T.cif +++ b/9/92T.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,136 +7,194 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -92T 92T 1-[3-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]cyclobutyl]-2-oxidanylidene-3~{H}-benzimidazole-5-carbonitrile NON-POLYMER 51 34 . -# +92T 92T "1-[3-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]cyclobutyl]-2-oxidanylidene-3~{H}-benzimidazole-5-carbonitrile" NON-POLYMER 51 34 . + data_comp_92T -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -92T C2 C CR16 0 24.531 8.640 -26.724 -92T C4 C CR6 0 24.717 6.476 -27.469 -92T OBD O O 0 30.662 -0.457 -25.986 -92T CAY C CR5 0 31.311 0.077 -26.891 -92T NAX N NR5 0 32.576 -0.253 -27.286 -92T CAW C CR56 0 32.962 0.570 -28.329 -92T CBC C CR16 0 34.146 0.643 -29.081 -92T CBB C CR6 0 34.231 1.603 -30.088 -92T CBE C CSP 0 35.431 1.710 -30.882 -92T NBF N NSP 0 36.408 1.796 -31.479 -92T CBA C CR16 0 33.150 2.467 -30.331 -92T CAZ C CR16 0 31.985 2.388 -29.587 -92T CAV C CR56 0 31.895 1.436 -28.583 -92T NAU N NR5 0 30.878 1.121 -27.688 -92T CAN C CH1 0 29.554 1.751 -27.554 -92T CBH C CH2 0 28.736 1.896 -28.858 -92T CBG C CH2 0 29.575 3.291 -27.427 -92T CAH C CH1 0 28.541 3.404 -28.568 -92T CAE C CR5 0 27.190 3.900 -28.198 -92T NAD N NRD5 0 26.118 3.178 -27.919 -92T NAC N NRD5 0 25.082 4.053 -27.619 -92T CAB C CR5 0 25.542 5.280 -27.716 -92T N3 N NRD6 0 25.298 7.569 -26.942 -92T N1 N NRD6 0 23.223 8.724 -26.970 -92T C6 C CR16 0 22.646 7.635 -27.483 -92T C5 C CR16 0 23.352 6.476 -27.751 -92T NAA N NT 0 26.869 5.251 -28.080 -92T CAG C CR6 0 27.777 6.345 -28.297 -92T CAI C CR6 0 27.802 7.017 -29.513 -92T CL1 CL CL 0 26.732 6.545 -30.784 -92T CAJ C CR16 0 28.686 8.074 -29.714 -92T CAK C CR16 0 29.540 8.452 -28.702 -92T CAL C CR16 0 29.521 7.786 -27.493 -92T CAM C CR16 0 28.641 6.731 -27.284 -92T H1 H H 0 24.950 9.392 -26.365 -92T H2 H H 0 33.066 -0.905 -26.916 -92T H3 H H 0 34.872 0.057 -28.911 -92T H4 H H 0 33.211 3.113 -31.012 -92T H5 H H 0 31.269 2.972 -29.758 -92T H6 H H 0 28.987 1.355 -26.836 -92T H7 H H 0 29.243 1.715 -29.669 -92T H8 H H 0 27.908 1.383 -28.856 -92T H9 H H 0 30.434 3.699 -27.634 -92T H10 H H 0 29.244 3.615 -26.569 -92T H11 H H 0 28.918 3.931 -29.307 -92T H12 H H 0 21.722 7.657 -27.671 -92T H13 H H 0 22.926 5.712 -28.115 -92T H14 H H 0 28.698 8.525 -30.538 -92T H15 H H 0 30.137 9.164 -28.837 -92T H16 H H 0 30.107 8.048 -26.802 -92T H17 H H 0 28.630 6.281 -26.463 +92T C2 C1 C CR16 0 -6.162 2.174 0.381 +92T C4 C2 C CR6 0 -4.914 0.275 0.671 +92T OBD O1 O O 0 3.074 -4.143 -2.359 +92T CAY C3 C CR5 0 3.580 -3.221 -1.712 +92T NAX N1 N NH1 0 4.908 -2.917 -1.637 +92T CAW C4 C CR56 0 5.096 -1.817 -0.816 +92T CBC C5 C CR16 0 6.247 -1.147 -0.439 +92T CBB C6 C CR6 0 6.106 -0.065 0.409 +92T CBE C7 C CSP 0 7.276 0.659 0.825 +92T NBF N2 N NSP 0 8.207 1.234 1.156 +92T CBA C8 C CR16 0 4.850 0.344 0.871 +92T CAZ C9 C CR16 0 3.710 -0.325 0.493 +92T CAV C10 C CR56 0 3.829 -1.422 -0.362 +92T NAU N3 N NH0 0 2.892 -2.311 -0.931 +92T CAN C11 C CH1 0 1.452 -2.307 -0.757 +92T CBH C12 C CH2 0 0.643 -1.042 -1.166 +92T CBG C13 C CH2 0 0.809 -2.243 0.660 +92T CAH C14 C CH1 0 -0.014 -0.987 0.245 +92T CAE C15 C CR5 0 -1.504 -1.020 0.324 +92T NAD N4 N N20 0 -2.237 -2.126 0.395 +92T NAC N5 N N20 0 -3.563 -1.756 0.518 +92T CAB C16 C CR5 0 -3.626 -0.447 0.575 +92T N3 N6 N N20 0 -4.977 1.565 0.299 +92T N1 N7 N N20 0 -7.308 1.618 0.758 +92T C6 C17 C CR16 0 -7.247 0.330 1.093 +92T C5 C18 C CR16 0 -6.075 -0.397 1.046 +92T NAA N8 N NH0 0 -2.344 0.074 0.512 +92T CAG C19 C CR6 0 -1.937 1.461 0.440 +92T CAI C20 C CR6 0 -2.251 2.367 1.445 +92T CL1 CL1 CL CL 0 -2.942 1.810 2.928 +92T CAJ C21 C CR16 0 -1.893 3.706 1.340 +92T CAK C22 C CR16 0 -1.318 4.165 0.180 +92T CAL C23 C CR16 0 -1.075 3.297 -0.854 +92T CAM C24 C CR16 0 -1.417 1.959 -0.743 +92T H1 H1 H H 0 -6.184 3.081 0.140 +92T H2 H2 H H 0 5.550 -3.376 -2.066 +92T H3 H3 H H 0 7.091 -1.425 -0.751 +92T H4 H4 H H 0 4.780 1.087 1.448 +92T H5 H5 H H 0 2.871 -0.044 0.806 +92T H6 H6 H H 0 1.057 -3.079 -1.228 +92T H7 H7 H H 0 1.200 -0.268 -1.367 +92T H8 H8 H H 0 0.006 -1.200 -1.887 +92T H9 H9 H H 0 0.262 -3.020 0.876 +92T H10 H10 H H 0 1.450 -2.071 1.374 +92T H11 H11 H H 0 0.326 -0.201 0.734 +92T H12 H12 H H 0 -8.037 -0.107 1.369 +92T H13 H13 H H 0 -6.050 -1.311 1.299 +92T H14 H14 H H 0 -2.061 4.295 2.052 +92T H15 H15 H H 0 -1.091 5.073 0.098 +92T H16 H16 H H 0 -0.681 3.613 -1.650 +92T H17 H17 H H 0 -1.240 1.375 -1.449 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +92T C2 C[6a](N[6a]C[6a])2(H){1|H<1>,2|C<3>} +92T C4 C[6a](C[5a]N[5a]2)(C[6a]C[6a]H)(N[6a]C[6a]){2|C<3>,2|H<1>,2|N<2>} +92T OBD O(C[5a]N[5a]2) +92T CAY C[5a](N[5a]C[5a,6a]C[4])(N[5a]C[5a,6a]H)(O){1|H<1>,2|C<3>,2|C<4>} +92T NAX N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|C<4>,1|H<1>,2|C<3>} +92T CAW C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|O<1>} +92T CBC C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|N<3>,2|C<3>,2|H<1>} +92T CBB C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CN){1|C<3>,1|H<1>,1|N<3>} +92T CBE C(C[6a]C[6a]2)(N) +92T NBF N(CC[6a]) +92T CBA C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<3>} +92T CAZ C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<2>,1|C<4>,1|N<3>,2|C<3>} +92T CAV C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[4])(C[6a]C[6a]H){1|C<3>,1|O<1>,2|C<4>,4|H<1>} +92T NAU N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[4]C[4]2H){1|C<4>,2|C<3>,6|H<1>} +92T CAN C[4](N[5a]C[5a,6a]C[5a])(C[4]C[4]HH)2(H){1|H<1>,1|N<3>,1|O<1>,3|C<3>} +92T CBH C[4](C[4]C[5a]C[4]H)(C[4]N[5a]C[4]H)(H)2{1|N<2>,1|N<3>,2|C<3>,2|H<1>} +92T CBG C[4](C[4]C[5a]C[4]H)(C[4]N[5a]C[4]H)(H)2{1|N<2>,1|N<3>,2|C<3>,2|H<1>} +92T CAH C[4](C[5a]N[5a]2)(C[4]C[4]HH)2(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +92T CAE C[5a](N[5a]C[5a]C[6a])(C[4]C[4]2H)(N[5a]N[5a]){1|C<4>,3|C<3>,4|H<1>} +92T NAD N[5a](C[5a]N[5a]C[4])(N[5a]C[5a]){1|H<1>,2|C<3>,2|C<4>} +92T NAC N[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>} +92T CAB C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,4|C<3>} +92T N3 N[6a](C[6a]C[5a]C[6a])(C[6a]N[6a]H){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +92T N1 N[6a](C[6a]C[6a]H)(C[6a]N[6a]H){1|C<3>,1|H<1>} +92T C6 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<2>} +92T C5 C[6a](C[6a]C[5a]N[6a])(C[6a]N[6a]H)(H){1|C<3>,1|N<2>,1|N<3>} +92T NAA N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[4])(C[6a]C[6a]2){1|Cl<1>,1|N<2>,2|C<4>,2|H<1>,3|C<3>} +92T CAG C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(N[5a]C[5a]2){1|C<4>,2|C<3>,2|H<1>,2|N<2>} +92T CAI C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(Cl){2|H<1>,3|C<3>} +92T CL1 Cl(C[6a]C[6a]2) +92T CAJ C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +92T CAK C[6a](C[6a]C[6a]H)2(H){1|Cl<1>,1|C<3>,1|H<1>} +92T CAL C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +92T CAM C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|Cl<1>,1|H<1>,3|C<3>} +92T H1 H(C[6a]N[6a]2) +92T H2 H(N[5a]C[5a,6a]C[5a]) +92T H3 H(C[6a]C[5a,6a]C[6a]) +92T H4 H(C[6a]C[6a]2) +92T H5 H(C[6a]C[5a,6a]C[6a]) +92T H6 H(C[4]N[5a]C[4]2) +92T H7 H(C[4]C[4]2H) +92T H8 H(C[4]C[4]2H) +92T H9 H(C[4]C[4]2H) +92T H10 H(C[4]C[4]2H) +92T H11 H(C[4]C[5a]C[4]2) +92T H12 H(C[6a]C[6a]N[6a]) +92T H13 H(C[6a]C[6a]2) +92T H14 H(C[6a]C[6a]2) +92T H15 H(C[6a]C[6a]2) +92T H16 H(C[6a]C[6a]2) +92T H17 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -92T CBE NBF TRIPLE n 1.149 0.0200 1.149 0.0200 -92T CAI CL1 SINGLE n 1.727 0.0100 1.727 0.0100 -92T CBB CBE SINGLE n 1.442 0.0100 1.442 0.0100 -92T CAI CAJ DOUBLE y 1.388 0.0100 1.388 0.0100 -92T CAJ CAK SINGLE y 1.374 0.0100 1.374 0.0100 -92T CBB CBA DOUBLE y 1.399 0.0124 1.399 0.0124 -92T CBC CBB SINGLE y 1.392 0.0107 1.392 0.0107 -92T CBA CAZ SINGLE y 1.378 0.0106 1.378 0.0106 -92T CAG CAI SINGLE y 1.385 0.0100 1.385 0.0100 -92T CAK CAL DOUBLE y 1.376 0.0124 1.376 0.0124 -92T CAW CBC DOUBLE y 1.398 0.0200 1.398 0.0200 -92T CAZ CAV DOUBLE y 1.381 0.0100 1.381 0.0100 -92T CBH CAH SINGLE n 1.541 0.0191 1.541 0.0191 -92T CAN CBH SINGLE n 1.541 0.0191 1.541 0.0191 -92T CAW CAV SINGLE y 1.397 0.0100 1.397 0.0100 -92T NAX CAW SINGLE y 1.386 0.0100 1.386 0.0100 -92T CAV NAU SINGLE y 1.387 0.0100 1.387 0.0100 -92T NAA CAG SINGLE n 1.436 0.0100 1.436 0.0100 -92T CAG CAM DOUBLE y 1.382 0.0100 1.382 0.0100 -92T CAH CAE SINGLE n 1.484 0.0103 1.484 0.0103 -92T CBG CAH SINGLE n 1.541 0.0191 1.541 0.0191 -92T CAL CAM SINGLE y 1.386 0.0100 1.386 0.0100 -92T C6 C5 DOUBLE y 1.381 0.0100 1.381 0.0100 -92T C4 C5 SINGLE y 1.392 0.0100 1.392 0.0100 -92T CAE NAA SINGLE y 1.396 0.0157 1.396 0.0157 -92T CAB NAA SINGLE y 1.373 0.0100 1.373 0.0100 -92T CAY NAX SINGLE y 1.365 0.0100 1.365 0.0100 -92T CAE NAD DOUBLE y 1.325 0.0100 1.325 0.0100 -92T CAY NAU SINGLE y 1.378 0.0100 1.378 0.0100 -92T NAU CAN SINGLE n 1.460 0.0156 1.460 0.0156 -92T N1 C6 SINGLE y 1.330 0.0100 1.330 0.0100 -92T OBD CAY DOUBLE n 1.235 0.0131 1.235 0.0131 -92T C4 CAB SINGLE n 1.470 0.0100 1.470 0.0100 -92T NAC CAB DOUBLE y 1.310 0.0100 1.310 0.0100 -92T CAN CBG SINGLE n 1.541 0.0191 1.541 0.0191 -92T NAD NAC SINGLE y 1.387 0.0125 1.387 0.0125 -92T C4 N3 DOUBLE y 1.342 0.0100 1.342 0.0100 -92T C2 N1 DOUBLE y 1.327 0.0100 1.327 0.0100 -92T C2 N3 SINGLE y 1.331 0.0102 1.331 0.0102 -92T C2 H1 SINGLE n 1.082 0.0130 0.933 0.0100 -92T NAX H2 SINGLE n 1.016 0.0100 0.896 0.0200 -92T CBC H3 SINGLE n 1.082 0.0130 0.949 0.0200 -92T CBA H4 SINGLE n 1.082 0.0130 0.941 0.0161 -92T CAZ H5 SINGLE n 1.082 0.0130 0.940 0.0168 -92T CAN H6 SINGLE n 1.089 0.0100 0.996 0.0100 -92T CBH H7 SINGLE n 1.089 0.0100 0.975 0.0189 -92T CBH H8 SINGLE n 1.089 0.0100 0.975 0.0189 -92T CBG H9 SINGLE n 1.089 0.0100 0.975 0.0189 -92T CBG H10 SINGLE n 1.089 0.0100 0.975 0.0189 -92T CAH H11 SINGLE n 1.089 0.0100 0.983 0.0200 -92T C6 H12 SINGLE n 1.082 0.0130 0.943 0.0147 -92T C5 H13 SINGLE n 1.082 0.0130 0.948 0.0100 -92T CAJ H14 SINGLE n 1.082 0.0130 0.939 0.0138 -92T CAK H15 SINGLE n 1.082 0.0130 0.939 0.0165 -92T CAL H16 SINGLE n 1.082 0.0130 0.943 0.0172 -92T CAM H17 SINGLE n 1.082 0.0130 0.937 0.0130 +92T CBE NBF TRIPLE n 1.143 0.0104 1.143 0.0104 +92T CAI CL1 SINGLE n 1.728 0.0100 1.728 0.0100 +92T CBB CBE SINGLE n 1.437 0.0100 1.437 0.0100 +92T CAI CAJ DOUBLE y 1.389 0.0105 1.389 0.0105 +92T CAJ CAK SINGLE y 1.375 0.0100 1.375 0.0100 +92T CBB CBA DOUBLE y 1.402 0.0118 1.402 0.0118 +92T CBC CBB SINGLE y 1.384 0.0100 1.384 0.0100 +92T CBA CAZ SINGLE y 1.375 0.0100 1.375 0.0100 +92T CAG CAI SINGLE y 1.385 0.0100 1.385 0.0100 +92T CAK CAL DOUBLE y 1.376 0.0151 1.376 0.0151 +92T CAW CBC DOUBLE y 1.384 0.0100 1.384 0.0100 +92T CAZ CAV DOUBLE y 1.391 0.0100 1.391 0.0100 +92T CBH CAH SINGLE n 1.555 0.0100 1.555 0.0100 +92T CAN CBH SINGLE n 1.555 0.0100 1.555 0.0100 +92T CAW CAV SINGLE y 1.401 0.0100 1.401 0.0100 +92T NAX CAW SINGLE y 1.387 0.0100 1.387 0.0100 +92T CAV NAU SINGLE y 1.390 0.0156 1.390 0.0156 +92T NAA CAG SINGLE n 1.439 0.0100 1.439 0.0100 +92T CAG CAM DOUBLE y 1.381 0.0100 1.381 0.0100 +92T CAH CAE SINGLE n 1.486 0.0100 1.486 0.0100 +92T CBG CAH SINGLE n 1.555 0.0100 1.555 0.0100 +92T CAL CAM SINGLE y 1.386 0.0100 1.386 0.0100 +92T C6 C5 DOUBLE y 1.381 0.0102 1.381 0.0102 +92T C4 C5 SINGLE y 1.390 0.0100 1.390 0.0100 +92T CAE NAA SINGLE y 1.380 0.0129 1.380 0.0129 +92T CAB NAA SINGLE y 1.374 0.0100 1.374 0.0100 +92T CAY NAX SINGLE y 1.365 0.0100 1.365 0.0100 +92T CAE NAD DOUBLE y 1.337 0.0200 1.337 0.0200 +92T CAY NAU SINGLE y 1.379 0.0100 1.379 0.0100 +92T NAU CAN SINGLE n 1.441 0.0100 1.441 0.0100 +92T N1 C6 SINGLE y 1.333 0.0100 1.333 0.0100 +92T OBD CAY DOUBLE n 1.234 0.0136 1.234 0.0136 +92T C4 CAB SINGLE n 1.471 0.0100 1.471 0.0100 +92T NAC CAB DOUBLE y 1.309 0.0100 1.309 0.0100 +92T CAN CBG SINGLE n 1.555 0.0100 1.555 0.0100 +92T NAD NAC SINGLE y 1.387 0.0107 1.387 0.0107 +92T C4 N3 DOUBLE y 1.344 0.0123 1.344 0.0123 +92T C2 N1 DOUBLE y 1.328 0.0100 1.328 0.0100 +92T C2 N3 SINGLE y 1.334 0.0100 1.334 0.0100 +92T C2 H1 SINGLE n 1.085 0.0150 0.938 0.0101 +92T NAX H2 SINGLE n 1.013 0.0120 0.899 0.0200 +92T CBC H3 SINGLE n 1.085 0.0150 0.942 0.0197 +92T CBA H4 SINGLE n 1.085 0.0150 0.944 0.0168 +92T CAZ H5 SINGLE n 1.085 0.0150 0.941 0.0169 +92T CAN H6 SINGLE n 1.092 0.0100 0.986 0.0200 +92T CBH H7 SINGLE n 1.092 0.0100 0.975 0.0100 +92T CBH H8 SINGLE n 1.092 0.0100 0.975 0.0100 +92T CBG H9 SINGLE n 1.092 0.0100 0.975 0.0100 +92T CBG H10 SINGLE n 1.092 0.0100 0.975 0.0100 +92T CAH H11 SINGLE n 1.092 0.0100 0.986 0.0200 +92T C6 H12 SINGLE n 1.085 0.0150 0.944 0.0153 +92T C5 H13 SINGLE n 1.085 0.0150 0.949 0.0100 +92T CAJ H14 SINGLE n 1.085 0.0150 0.939 0.0138 +92T CAK H15 SINGLE n 1.085 0.0150 0.940 0.0189 +92T CAL H16 SINGLE n 1.085 0.0150 0.943 0.0182 +92T CAM H17 SINGLE n 1.085 0.0150 0.934 0.0132 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -145,101 +202,102 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -92T N1 C2 N3 125.147 1.50 -92T N1 C2 H1 117.741 1.50 -92T N3 C2 H1 117.112 1.50 -92T C5 C4 CAB 120.874 1.50 -92T C5 C4 N3 121.439 1.50 -92T CAB C4 N3 117.687 1.60 -92T NAX CAY NAU 107.024 1.50 -92T NAX CAY OBD 127.158 1.50 -92T NAU CAY OBD 125.818 1.50 -92T CAW NAX CAY 109.452 1.50 -92T CAW NAX H2 126.287 1.53 -92T CAY NAX H2 124.261 1.80 -92T CBC CAW CAV 121.176 1.50 -92T CBC CAW NAX 131.468 1.50 -92T CAV CAW NAX 107.356 1.50 -92T CBB CBC CAW 118.896 1.50 -92T CBB CBC H3 120.277 1.50 -92T CAW CBC H3 120.827 1.50 -92T CBE CBB CBA 119.835 1.50 -92T CBE CBB CBC 119.778 1.50 -92T CBA CBB CBC 120.383 1.50 -92T NBF CBE CBB 177.968 1.50 -92T CBB CBA CAZ 120.850 1.50 -92T CBB CBA H4 120.043 1.50 -92T CAZ CBA H4 119.107 1.50 -92T CBA CAZ CAV 118.006 1.50 -92T CBA CAZ H5 121.044 1.50 -92T CAV CAZ H5 120.950 1.50 -92T CAZ CAV CAW 120.689 1.50 -92T CAZ CAV NAU 131.348 1.50 -92T CAW CAV NAU 107.963 1.50 -92T CAV NAU CAY 108.205 1.50 -92T CAV NAU CAN 125.897 3.00 -92T CAY NAU CAN 125.897 3.00 -92T CBH CAN NAU 109.471 3.00 -92T CBH CAN CBG 87.816 1.50 -92T CBH CAN H6 109.613 1.50 -92T NAU CAN CBG 109.471 3.00 -92T NAU CAN H6 109.471 3.00 -92T CBG CAN H6 109.613 1.50 -92T CAH CBH CAN 89.015 2.00 -92T CAH CBH H7 113.753 1.84 -92T CAH CBH H8 113.753 1.84 -92T CAN CBH H7 113.753 1.84 -92T CAN CBH H8 113.753 1.84 -92T H7 CBH H8 110.546 1.50 -92T CAH CBG CAN 89.015 2.00 -92T CAH CBG H9 113.753 1.84 -92T CAH CBG H10 113.753 1.84 -92T CAN CBG H9 113.753 1.84 -92T CAN CBG H10 113.753 1.84 -92T H9 CBG H10 110.546 1.50 -92T CBH CAH CAE 117.491 2.32 -92T CBH CAH CBG 87.816 1.50 -92T CBH CAH H11 109.613 1.50 -92T CAE CAH CBG 117.491 2.32 -92T CAE CAH H11 110.647 1.50 -92T CBG CAH H11 109.613 1.50 -92T CAH CAE NAA 120.500 3.00 -92T CAH CAE NAD 126.892 1.96 -92T NAA CAE NAD 112.608 1.94 -92T CAE NAD NAC 108.840 1.50 -92T CAB NAC NAD 107.591 1.50 -92T NAA CAB C4 125.069 2.23 -92T NAA CAB NAC 110.620 1.50 -92T C4 CAB NAC 124.311 1.50 -92T C4 N3 C2 117.869 1.51 -92T C6 N1 C2 114.938 1.50 -92T C5 C6 N1 122.324 1.50 -92T C5 C6 H12 118.851 1.50 -92T N1 C6 H12 118.825 1.50 -92T C6 C5 C4 118.283 1.50 -92T C6 C5 H13 120.970 1.50 -92T C4 C5 H13 120.747 1.50 -92T CAG NAA CAE 124.897 2.56 -92T CAG NAA CAB 127.407 2.07 -92T CAE NAA CAB 108.641 1.96 -92T CAI CAG NAA 120.396 1.50 -92T CAI CAG CAM 119.535 1.64 -92T NAA CAG CAM 120.069 1.50 -92T CL1 CAI CAJ 119.928 1.50 -92T CL1 CAI CAG 119.698 1.50 -92T CAJ CAI CAG 120.374 1.50 -92T CAI CAJ CAK 119.704 1.50 -92T CAI CAJ H14 119.960 1.50 -92T CAK CAJ H14 120.337 1.50 -92T CAJ CAK CAL 120.294 1.50 -92T CAJ CAK H15 119.732 1.50 -92T CAL CAK H15 119.974 1.50 -92T CAK CAL CAM 120.564 1.50 -92T CAK CAL H16 119.883 1.50 -92T CAM CAL H16 119.553 1.50 -92T CAG CAM CAL 119.530 1.50 -92T CAG CAM H17 120.080 1.50 -92T CAL CAM H17 120.391 1.50 +92T N1 C2 N3 125.703 1.50 +92T N1 C2 H1 117.498 1.50 +92T N3 C2 H1 116.800 1.50 +92T C5 C4 CAB 120.772 3.00 +92T C5 C4 N3 121.869 1.50 +92T CAB C4 N3 117.359 3.00 +92T NAX CAY NAU 107.143 1.50 +92T NAX CAY OBD 127.210 1.50 +92T NAU CAY OBD 125.647 2.52 +92T CAW NAX CAY 109.531 1.50 +92T CAW NAX H2 126.490 3.00 +92T CAY NAX H2 123.979 3.00 +92T CBC CAW CAV 121.033 1.50 +92T CBC CAW NAX 131.857 1.53 +92T CAV CAW NAX 107.111 1.50 +92T CBB CBC CAW 117.397 1.50 +92T CBB CBC H3 121.736 1.50 +92T CAW CBC H3 120.867 1.50 +92T CBE CBB CBA 119.040 1.50 +92T CBE CBB CBC 119.105 1.50 +92T CBA CBB CBC 121.854 1.50 +92T NBF CBE CBB 180.000 3.00 +92T CBB CBA CAZ 120.832 1.50 +92T CBB CBA H4 119.885 1.50 +92T CAZ CBA H4 119.283 1.50 +92T CBA CAZ CAV 118.158 1.50 +92T CBA CAZ H5 120.923 1.50 +92T CAV CAZ H5 120.918 1.50 +92T CAZ CAV CAW 120.725 1.50 +92T CAZ CAV NAU 131.215 2.10 +92T CAW CAV NAU 108.060 1.50 +92T CAV NAU CAY 108.155 1.50 +92T CAV NAU CAN 124.473 1.50 +92T CAY NAU CAN 127.371 3.00 +92T CBH CAN NAU 118.915 3.00 +92T CBH CAN CBG 88.064 1.50 +92T CBH CAN H6 109.040 1.50 +92T NAU CAN CBG 118.915 3.00 +92T NAU CAN H6 111.103 1.50 +92T CBG CAN H6 109.040 1.50 +92T CAH CBH CAN 88.418 1.50 +92T CAH CBH H7 113.733 1.50 +92T CAH CBH H8 113.733 1.50 +92T CAN CBH H7 113.833 1.50 +92T CAN CBH H8 113.833 1.50 +92T H7 CBH H8 110.656 1.67 +92T CAH CBG CAN 88.418 1.50 +92T CAH CBG H9 113.733 1.50 +92T CAH CBG H10 113.733 1.50 +92T CAN CBG H9 113.833 1.50 +92T CAN CBG H10 113.833 1.50 +92T H9 CBG H10 110.656 1.67 +92T CBH CAH CAE 118.393 2.40 +92T CBH CAH CBG 87.794 1.50 +92T CBH CAH H11 109.844 1.50 +92T CAE CAH CBG 118.393 2.40 +92T CAE CAH H11 110.147 1.50 +92T CBG CAH H11 109.844 1.50 +92T CAH CAE NAA 124.763 1.50 +92T CAH CAE NAD 126.950 3.00 +92T NAA CAE NAD 108.287 3.00 +92T CAE NAD NAC 107.956 1.50 +92T CAB NAC NAD 107.095 1.50 +92T NAA CAB C4 127.034 1.50 +92T NAA CAB NAC 109.085 1.50 +92T C4 CAB NAC 123.881 1.50 +92T C4 N3 C2 116.593 1.50 +92T C6 N1 C2 115.206 1.75 +92T C5 C6 N1 122.739 1.50 +92T C5 C6 H12 118.474 1.50 +92T N1 C6 H12 118.787 1.50 +92T C6 C5 C4 117.891 1.50 +92T C6 C5 H13 121.536 1.50 +92T C4 C5 H13 120.572 1.50 +92T CAG NAA CAE 125.765 3.00 +92T CAG NAA CAB 126.658 3.00 +92T CAE NAA CAB 107.578 3.00 +92T CAI CAG NAA 120.789 1.50 +92T CAI CAG CAM 119.390 2.74 +92T NAA CAG CAM 119.821 1.50 +92T CL1 CAI CAJ 119.657 1.50 +92T CL1 CAI CAG 119.519 1.50 +92T CAJ CAI CAG 120.824 1.50 +92T CAI CAJ CAK 119.350 1.50 +92T CAI CAJ H14 120.192 1.50 +92T CAK CAJ H14 120.457 1.50 +92T CAJ CAK CAL 120.219 1.50 +92T CAJ CAK H15 119.757 1.50 +92T CAL CAK H15 120.024 1.50 +92T CAK CAL CAM 120.413 1.50 +92T CAK CAL H16 119.946 1.50 +92T CAM CAL H16 119.641 1.50 +92T CAG CAM CAL 119.803 1.50 +92T CAG CAM H17 119.889 1.50 +92T CAL CAM H17 120.308 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -250,42 +308,42 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -92T const_92 N1 C2 N3 C4 0.000 10.0 2 -92T const_sp2_sp2_1 N3 C2 N1 C6 0.000 5.0 2 -92T const_74 CAV CAZ CBA CBB 0.000 10.0 2 -92T const_78 CAW CAV CAZ CBA 0.000 10.0 2 -92T const_60 CAZ CAV NAU CAY 180.000 10.0 2 -92T sp2_sp3_8 CAV NAU CAN CBH -90.000 10.0 6 -92T sp3_sp3_7 NAU CAN CBH CAH 180.000 10.0 3 -92T sp3_sp3_28 CBH CAN CBG CAH 180.000 10.0 3 -92T sp3_sp3_16 CAE CAH CBH CAN 60.000 10.0 3 -92T sp3_sp3_19 CBH CAH CBG CAN 60.000 10.0 3 -92T sp2_sp3_2 NAA CAE CAH CBH -90.000 10.0 6 -92T const_87 CAH CAE NAD NAC 180.000 10.0 2 -92T const_18 CAH CAE NAA CAG 0.000 10.0 2 -92T const_25 CAB NAC NAD CAE 0.000 10.0 2 -92T sp2_sp2_5 C5 C4 CAB NAA 180.000 5.0 2 -92T const_13 C5 C4 N3 C2 0.000 10.0 2 -92T const_11 CAB C4 C5 C6 180.000 10.0 2 -92T const_23 NAA CAB NAC NAD 0.000 10.0 2 -92T const_22 C4 CAB NAA CAG 0.000 10.0 2 -92T const_sp2_sp2_3 C5 C6 N1 C2 0.000 5.0 2 -92T const_sp2_sp2_5 C4 C5 C6 N1 0.000 5.0 2 -92T sp2_sp2_1 CAI CAG NAA CAE 180.000 5.0 2 -92T const_29 NAA CAG CAI CL1 0.000 10.0 2 -92T const_82 CAI CAG CAM CAL 0.000 10.0 2 -92T const_32 CL1 CAI CAJ CAK 180.000 10.0 2 -92T const_34 CAI CAJ CAK CAL 0.000 10.0 2 -92T const_38 CAJ CAK CAL CAM 0.000 10.0 2 -92T const_42 CAK CAL CAM CAG 0.000 10.0 2 -92T const_90 OBD CAY NAU CAV 180.000 10.0 2 -92T const_48 OBD CAY NAX CAW 180.000 10.0 2 -92T const_52 CBC CAW NAX CAY 180.000 10.0 2 -92T const_54 CAZ CAV CAW CBC 0.000 10.0 2 -92T const_62 CAV CAW CBC CBB 0.000 10.0 2 -92T const_68 CBE CBB CBC CAW 180.000 10.0 2 -92T const_71 CAZ CBA CBB CBE 180.000 10.0 2 -92T other_tor_1 NBF CBE CBB CBA 90.000 10.0 1 +92T const_0 N1 C2 N3 C4 0.000 0.0 1 +92T const_1 N3 C2 N1 C6 0.000 0.0 1 +92T const_2 CAV CAZ CBA CBB 0.000 0.0 1 +92T const_3 CAW CAV CAZ CBA 0.000 0.0 1 +92T const_4 CAZ CAV NAU CAY 180.000 0.0 1 +92T sp2_sp3_1 CAV NAU CAN CBH -90.000 20.0 6 +92T sp3_sp3_1 NAU CAN CBH CAH 180.000 10.0 3 +92T sp3_sp3_2 CBH CAN CBG CAH 180.000 10.0 3 +92T sp3_sp3_3 CAE CAH CBH CAN 60.000 10.0 3 +92T sp3_sp3_4 CBH CAH CBG CAN 60.000 10.0 3 +92T sp2_sp3_2 NAA CAE CAH CBH -90.000 20.0 6 +92T const_5 CAH CAE NAD NAC 180.000 0.0 1 +92T const_6 CAH CAE NAA CAG 0.000 0.0 1 +92T const_7 CAB NAC NAD CAE 0.000 0.0 1 +92T sp2_sp2_1 C5 C4 CAB NAA 180.000 5.0 2 +92T const_8 C5 C4 N3 C2 0.000 0.0 1 +92T const_9 CAB C4 C5 C6 180.000 0.0 1 +92T const_10 NAA CAB NAC NAD 0.000 0.0 1 +92T const_11 C4 CAB NAA CAG 0.000 0.0 1 +92T const_12 C5 C6 N1 C2 0.000 0.0 1 +92T const_13 C4 C5 C6 N1 0.000 0.0 1 +92T sp2_sp2_2 CAI CAG NAA CAE 180.000 5.0 2 +92T const_14 NAA CAG CAI CL1 0.000 0.0 1 +92T const_15 CAI CAG CAM CAL 0.000 0.0 1 +92T const_16 CL1 CAI CAJ CAK 180.000 0.0 1 +92T const_17 CAI CAJ CAK CAL 0.000 0.0 1 +92T const_18 CAJ CAK CAL CAM 0.000 0.0 1 +92T const_19 CAK CAL CAM CAG 0.000 0.0 1 +92T const_20 OBD CAY NAU CAV 180.000 0.0 1 +92T const_21 OBD CAY NAX CAW 180.000 0.0 1 +92T const_22 CBC CAW NAX CAY 180.000 0.0 1 +92T const_23 CAZ CAV CAW CBC 0.000 0.0 1 +92T const_24 CAV CAW CBC CBB 0.000 0.0 1 +92T const_25 CBE CBB CBC CAW 180.000 0.0 1 +92T const_26 CAZ CBA CBB CBE 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -294,77 +352,124 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -92T chir_1 CAN NAU CBH CBG both -92T chir_2 CAH CAE CBH CBG both +92T chir_1 CAN NAU CBH CBG both +92T chir_2 CAH CAE CBH CBG both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -92T plan-1 CAN 0.020 -92T plan-1 CAV 0.020 -92T plan-1 CAW 0.020 -92T plan-1 CAY 0.020 -92T plan-1 CAZ 0.020 -92T plan-1 CBA 0.020 -92T plan-1 CBB 0.020 -92T plan-1 CBC 0.020 -92T plan-1 CBE 0.020 -92T plan-1 H2 0.020 -92T plan-1 H3 0.020 -92T plan-1 H4 0.020 -92T plan-1 H5 0.020 -92T plan-1 NAU 0.020 -92T plan-1 NAX 0.020 -92T plan-1 OBD 0.020 -92T plan-2 C2 0.020 -92T plan-2 C4 0.020 -92T plan-2 C5 0.020 -92T plan-2 C6 0.020 -92T plan-2 CAB 0.020 -92T plan-2 H1 0.020 -92T plan-2 H12 0.020 -92T plan-2 H13 0.020 -92T plan-2 N1 0.020 -92T plan-2 N3 0.020 -92T plan-3 C4 0.020 -92T plan-3 CAB 0.020 -92T plan-3 CAE 0.020 -92T plan-3 CAG 0.020 -92T plan-3 CAH 0.020 -92T plan-3 NAA 0.020 -92T plan-3 NAC 0.020 -92T plan-3 NAD 0.020 -92T plan-4 CAG 0.020 -92T plan-4 CAI 0.020 -92T plan-4 CAJ 0.020 -92T plan-4 CAK 0.020 -92T plan-4 CAL 0.020 -92T plan-4 CAM 0.020 -92T plan-4 CL1 0.020 -92T plan-4 H14 0.020 -92T plan-4 H15 0.020 -92T plan-4 H16 0.020 -92T plan-4 H17 0.020 -92T plan-4 NAA 0.020 +92T plan-1 C2 0.020 +92T plan-1 C4 0.020 +92T plan-1 C5 0.020 +92T plan-1 C6 0.020 +92T plan-1 CAB 0.020 +92T plan-1 H1 0.020 +92T plan-1 H12 0.020 +92T plan-1 H13 0.020 +92T plan-1 N1 0.020 +92T plan-1 N3 0.020 +92T plan-2 CAV 0.020 +92T plan-2 CAW 0.020 +92T plan-2 CAZ 0.020 +92T plan-2 CBA 0.020 +92T plan-2 CBB 0.020 +92T plan-2 CBC 0.020 +92T plan-2 CBE 0.020 +92T plan-2 H3 0.020 +92T plan-2 H4 0.020 +92T plan-2 H5 0.020 +92T plan-2 NAU 0.020 +92T plan-2 NAX 0.020 +92T plan-3 CAN 0.020 +92T plan-3 CAV 0.020 +92T plan-3 CAW 0.020 +92T plan-3 CAY 0.020 +92T plan-3 CAZ 0.020 +92T plan-3 CBC 0.020 +92T plan-3 H2 0.020 +92T plan-3 NAU 0.020 +92T plan-3 NAX 0.020 +92T plan-3 OBD 0.020 +92T plan-4 C4 0.020 +92T plan-4 CAB 0.020 +92T plan-4 CAE 0.020 +92T plan-4 CAG 0.020 +92T plan-4 CAH 0.020 +92T plan-4 NAA 0.020 +92T plan-4 NAC 0.020 +92T plan-4 NAD 0.020 +92T plan-5 CAG 0.020 +92T plan-5 CAI 0.020 +92T plan-5 CAJ 0.020 +92T plan-5 CAK 0.020 +92T plan-5 CAL 0.020 +92T plan-5 CAM 0.020 +92T plan-5 CL1 0.020 +92T plan-5 H14 0.020 +92T plan-5 H15 0.020 +92T plan-5 H16 0.020 +92T plan-5 H17 0.020 +92T plan-5 NAA 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +92T ring-1 C2 YES +92T ring-1 C4 YES +92T ring-1 N3 YES +92T ring-1 N1 YES +92T ring-1 C6 YES +92T ring-1 C5 YES +92T ring-2 CAW YES +92T ring-2 CBC YES +92T ring-2 CBB YES +92T ring-2 CBA YES +92T ring-2 CAZ YES +92T ring-2 CAV YES +92T ring-3 CAY YES +92T ring-3 NAX YES +92T ring-3 CAW YES +92T ring-3 CAV YES +92T ring-3 NAU YES +92T ring-4 CAN NO +92T ring-4 CBH NO +92T ring-4 CBG NO +92T ring-4 CAH NO +92T ring-5 CAE YES +92T ring-5 NAD YES +92T ring-5 NAC YES +92T ring-5 CAB YES +92T ring-5 NAA YES +92T ring-6 CAG YES +92T ring-6 CAI YES +92T ring-6 CAJ YES +92T ring-6 CAK YES +92T ring-6 CAL YES +92T ring-6 CAM YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -92T InChI InChI 1.03 InChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16- -92T InChIKey InChI 1.03 MYNRZMIPPXBMLY-WKILWMFISA-N -92T SMILES_CANONICAL CACTVS 3.385 Clc1ccccc1n2c(nnc2c3ccncn3)[C@@H]4C[C@H](C4)N5C(=O)Nc6cc(ccc56)C#N -92T SMILES CACTVS 3.385 Clc1ccccc1n2c(nnc2c3ccncn3)[CH]4C[CH](C4)N5C(=O)Nc6cc(ccc56)C#N -92T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1ccc(c(c1)n2c(nnc2C3CC(C3)N4c5ccc(cc5NC4=O)C#N)c6ccncn6)Cl -92T SMILES "OpenEye OEToolkits" 2.0.6 c1ccc(c(c1)n2c(nnc2C3CC(C3)N4c5ccc(cc5NC4=O)C#N)c6ccncn6)Cl +92T InChI InChI 1.03 "InChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16-" +92T InChIKey InChI 1.03 MYNRZMIPPXBMLY-WKILWMFISA-N +92T SMILES_CANONICAL CACTVS 3.385 "Clc1ccccc1n2c(nnc2c3ccncn3)[C@@H]4C[C@H](C4)N5C(=O)Nc6cc(ccc56)C#N" +92T SMILES CACTVS 3.385 "Clc1ccccc1n2c(nnc2c3ccncn3)[CH]4C[CH](C4)N5C(=O)Nc6cc(ccc56)C#N" +92T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)n2c(nnc2C3CC(C3)N4c5ccc(cc5NC4=O)C#N)c6ccncn6)Cl" +92T SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)n2c(nnc2C3CC(C3)N4c5ccc(cc5NC4=O)C#N)c6ccncn6)Cl" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -92T acedrg 243 "dictionary generator" -92T acedrg_database 11 "data source" -92T rdkit 2017.03.2 "Chemoinformatics tool" -92T refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +92T acedrg 326 "dictionary generator" +92T acedrg_database 12 "data source" +92T rdkit 2023.03.3 "Chemoinformatics tool" +92T servalcat 0.4.120 'optimization tool' diff --git a/9/93J.cif b/9/93J.cif index 8b51895e2..3f3325efb 100644 --- a/9/93J.cif +++ b/9/93J.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,143 +7,206 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -93J 93J (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide NON-POLYMER 56 33 . -# +93J 93J "(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide" NON-POLYMER 56 33 . + data_comp_93J -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -93J C10 C CR66 0 18.721 14.257 9.023 -93J C13 C CR6 0 17.850 11.652 9.639 -93J C15 C CR66 0 19.574 13.358 9.727 -93J C17 C CH3 0 17.291 8.058 10.111 -93J C20 C CR16 0 19.599 16.586 5.878 -93J C21 C CR6 0 19.757 17.179 4.629 -93J C22 C CR6 0 18.966 18.244 4.272 -93J C24 C CR16 0 17.844 18.164 6.373 -93J C01 C C 0 14.532 12.708 8.746 -93J C02 C C1 0 13.460 12.317 7.795 -93J C03 C C1 0 12.228 12.811 7.786 -93J C04 C CH2 0 11.114 12.358 6.866 -93J O01 O O 0 14.362 13.551 9.636 -93J N01 N NH1 0 15.712 12.075 8.578 -93J N02 N NT 0 10.981 13.056 5.576 -93J C05 C CH3 0 12.133 12.828 4.707 -93J C06 C CH3 0 10.741 14.488 5.743 -93J N03 N NRD6 0 20.845 13.682 10.143 -93J C07 C CR16 0 21.306 14.887 9.880 -93J C08 C CR6 0 20.519 15.884 9.167 -93J C09 C CR6 0 19.217 15.567 8.731 -93J C11 C CR16 0 17.425 13.815 8.641 -93J C12 C CR6 0 17.001 12.538 8.946 -93J C14 C CR16 0 19.108 12.057 10.026 -93J O02 O O2 0 17.307 10.416 9.892 -93J C16 C CH2 0 18.158 9.280 10.096 -93J C18 C CSP 0 21.149 17.161 8.948 -93J N04 N NSP 0 21.617 18.199 8.797 -93J N05 N NH1 0 18.432 16.517 8.044 -93J C19 C CR6 0 18.631 17.082 6.764 -93J C23 C CR16 0 18.010 18.748 5.124 -93J F01 F F 0 19.132 18.810 3.052 -93J CL1 CL CL 0 20.948 16.573 3.531 -93J H1 H H 0 17.786 7.314 10.491 -93J H2 H H 0 17.025 7.838 9.204 -93J H3 H H 0 16.500 8.227 10.647 -93J H4 H H 0 20.142 15.856 6.121 -93J H5 H H 0 17.194 18.503 6.960 -93J H6 H H 0 13.685 11.669 7.148 -93J H7 H H 0 12.028 13.503 8.399 -93J H8 H H 0 10.276 12.454 7.347 -93J H9 H H 0 11.242 11.412 6.688 -93J H10 H H 0 15.685 11.277 8.215 -93J H12 H H 0 12.296 11.868 4.623 -93J H13 H H 0 12.924 13.259 5.084 -93J H14 H H 0 11.952 13.202 3.823 -93J H15 H H 0 10.029 14.627 6.398 -93J H16 H H 0 10.471 14.873 4.887 -93J H17 H H 0 11.556 14.928 6.052 -93J H18 H H 0 22.174 15.110 10.163 -93J H19 H H 0 16.854 14.399 8.177 -93J H20 H H 0 19.669 11.468 10.489 -93J H21 H H 0 18.818 9.220 9.375 -93J H22 H H 0 18.634 9.366 10.948 -93J H23 H H 0 17.699 16.801 8.477 -93J H24 H H 0 17.477 19.480 4.860 +93J C10 C1 C CR66 0 -2.103 2.207 0.307 +93J C13 C2 C CR6 0 -0.124 2.111 -1.699 +93J C15 C3 C CR66 0 -2.006 3.225 -0.672 +93J C17 C4 C CH3 0 0.787 1.896 -4.943 +93J C20 C5 C CR16 0 -3.130 -0.764 3.453 +93J C21 C6 C CR6 0 -3.217 -2.146 3.449 +93J C22 C7 C CR6 0 -3.605 -2.801 2.303 +93J C24 C8 C CR16 0 -3.810 -0.739 1.150 +93J C01 C9 C C 0 0.869 -1.154 -0.271 +93J C02 C10 C C1 0 2.237 -1.752 -0.054 +93J C03 C11 C C1 0 3.400 -1.217 -0.417 +93J C04 C12 C CH2 0 4.772 -1.752 -0.141 +93J O01 O1 O O 0 -0.124 -1.743 0.157 +93J N01 N1 N NH1 0 0.774 0.082 -0.849 +93J N02 N2 N N30 0 4.874 -3.250 -0.195 +93J C05 C13 C CH3 0 5.696 -3.774 -1.332 +93J C06 C14 C CH3 0 5.216 -3.891 1.117 +93J N03 N3 N N20 0 -2.845 4.316 -0.745 +93J C07 C15 C CR16 0 -3.774 4.403 0.169 +93J C08 C16 C CR6 0 -3.974 3.446 1.222 +93J C09 C17 C CR6 0 -3.117 2.335 1.332 +93J C11 C18 C CR16 0 -1.156 1.162 0.252 +93J C12 C19 C CR6 0 -0.195 1.114 -0.714 +93J C14 C20 C CR16 0 -1.011 3.154 -1.671 +93J O02 O2 O O 0 0.910 1.851 -2.575 +93J C16 C21 C CH2 0 1.329 2.592 -3.735 +93J C18 C22 C CSP 0 -5.055 3.726 2.119 +93J N04 N4 N NSP 0 -5.917 3.950 2.835 +93J N05 N5 N NH1 0 -3.312 1.379 2.296 +93J C19 C23 C CR6 0 -3.373 -0.046 2.283 +93J C23 C24 C CR16 0 -3.896 -2.125 1.157 +93J F01 F1 F F 0 -3.701 -4.153 2.316 +93J CL1 CL1 CL CL 0 -2.857 -3.042 4.882 +93J H1 H1 H H 0 1.041 2.387 -5.742 +93J H2 H2 H H 0 -0.181 1.850 -4.886 +93J H3 H3 H H 0 1.150 0.996 -4.989 +93J H4 H4 H H 0 -2.851 -0.318 4.231 +93J H5 H5 H H 0 -3.997 -0.266 0.359 +93J H6 H6 H H 0 2.262 -2.588 0.385 +93J H7 H7 H H 0 3.376 -0.408 -0.904 +93J H8 H8 H H 0 5.381 -1.358 -0.790 +93J H9 H9 H H 0 5.042 -1.436 0.739 +93J H10 H10 H H 0 1.364 0.262 -1.464 +93J H12 H12 H H 0 6.635 -3.547 -1.194 +93J H13 H13 H H 0 5.389 -3.378 -2.170 +93J H14 H14 H H 0 5.604 -4.745 -1.387 +93J H15 H15 H H 0 4.610 -3.566 1.810 +93J H16 H16 H H 0 6.134 -3.668 1.364 +93J H17 H17 H H 0 5.127 -4.860 1.045 +93J H18 H18 H H 0 -4.356 5.154 0.128 +93J H19 H19 H H 0 -1.177 0.490 0.903 +93J H20 H20 H H 0 -0.971 3.826 -2.324 +93J H21 H21 H H 0 2.306 2.623 -3.775 +93J H22 H22 H H 0 0.992 3.511 -3.694 +93J H23 H23 H H 0 -3.421 1.689 3.113 +93J H24 H24 H H 0 -4.161 -2.594 0.383 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +93J C10 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +93J C13 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(OC){1|C<3>,1|H<1>,1|N<2>} +93J C15 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|N<3>,1|O<2>,2|C<3>,2|H<1>} +93J C17 C(CHHO)(H)3 +93J C20 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +93J C21 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(Cl){1|C<3>,1|H<1>,1|N<3>} +93J C22 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(F){1|C<3>,2|H<1>} +93J C24 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +93J C01 C(NC[6a]H)(CCH)(O) +93J C02 C(CCH)(CNO)(H) +93J C03 C(CHHN)(CCH)(H) +93J C04 C(CCH)(NCC)(H)2 +93J O01 O(CCN) +93J N01 N(C[6a]C[6a]2)(CCO)(H) +93J N02 N(CCHH)(CH3)2 +93J C05 C(NCC)(H)3 +93J C06 C(NCC)(H)3 +93J N03 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>} +93J C07 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(H){1|N<3>,2|C<3>} +93J C08 C[6a](C[6a]C[6a,6a]N)(C[6a]N[6a]H)(CN){2|C<3>} +93J C09 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(NC[6a]H){1|N<2>,2|C<3>,2|H<1>} +93J C11 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(H){1|N<2>,1|N<3>,1|O<2>,2|C<3>} +93J C12 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(NCH){1|H<1>,2|C<3>} +93J C14 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]O)(H){1|N<3>,3|C<3>} +93J O02 O(C[6a]C[6a]2)(CCHH) +93J C16 C(OC[6a])(CH3)(H)2 +93J C18 C(C[6a]C[6a]2)(N) +93J N04 N(CC[6a]) +93J N05 N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(H) +93J C19 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|Cl<1>,1|C<3>,1|H<1>} +93J C23 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|N<3>} +93J F01 F(C[6a]C[6a]2) +93J CL1 Cl(C[6a]C[6a]2) +93J H1 H(CCHH) +93J H2 H(CCHH) +93J H3 H(CCHH) +93J H4 H(C[6a]C[6a]2) +93J H5 H(C[6a]C[6a]2) +93J H6 H(CCC) +93J H7 H(CCC) +93J H8 H(CCHN) +93J H9 H(CCHN) +93J H10 H(NC[6a]C) +93J H12 H(CHHN) +93J H13 H(CHHN) +93J H14 H(CHHN) +93J H15 H(CHHN) +93J H16 H(CHHN) +93J H17 H(CHHN) +93J H18 H(C[6a]C[6a]N[6a]) +93J H19 H(C[6a]C[6a,6a]C[6a]) +93J H20 H(C[6a]C[6a,6a]C[6a]) +93J H21 H(CCHO) +93J H22 H(CCHO) +93J H23 H(NC[6a]2) +93J H24 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -93J N02 C05 SINGLE n 1.458 0.0123 1.458 0.0123 -93J C21 CL1 SINGLE n 1.730 0.0100 1.730 0.0100 -93J C22 F01 SINGLE n 1.355 0.0100 1.355 0.0100 -93J C21 C22 SINGLE y 1.369 0.0120 1.369 0.0120 -93J C22 C23 DOUBLE y 1.373 0.0103 1.373 0.0103 -93J C20 C21 DOUBLE y 1.386 0.0113 1.386 0.0113 -93J N02 C06 SINGLE n 1.458 0.0123 1.458 0.0123 -93J C04 N02 SINGLE n 1.463 0.0165 1.463 0.0165 -93J C24 C23 SINGLE y 1.386 0.0100 1.386 0.0100 -93J C20 C19 SINGLE y 1.397 0.0100 1.397 0.0100 -93J C24 C19 DOUBLE y 1.389 0.0100 1.389 0.0100 -93J N05 C19 SINGLE n 1.406 0.0136 1.406 0.0136 -93J C03 C04 SINGLE n 1.511 0.0129 1.511 0.0129 -93J C02 C03 DOUBLE n 1.324 0.0147 1.324 0.0147 -93J C01 O01 DOUBLE n 1.236 0.0100 1.236 0.0100 -93J C01 C02 SINGLE n 1.481 0.0118 1.481 0.0118 -93J C01 N01 SINGLE n 1.345 0.0116 1.345 0.0116 -93J C09 N05 SINGLE n 1.400 0.0200 1.400 0.0200 -93J N01 C12 SINGLE n 1.414 0.0116 1.414 0.0116 -93J C11 C12 SINGLE y 1.368 0.0156 1.368 0.0156 -93J C10 C11 DOUBLE y 1.415 0.0145 1.415 0.0145 -93J C13 C12 DOUBLE y 1.401 0.0100 1.401 0.0100 -93J C10 C09 SINGLE y 1.425 0.0132 1.425 0.0132 -93J C08 C09 DOUBLE y 1.406 0.0100 1.406 0.0100 -93J C10 C15 SINGLE y 1.421 0.0100 1.421 0.0100 -93J C18 N04 TRIPLE n 1.149 0.0200 1.149 0.0200 -93J C08 C18 SINGLE n 1.440 0.0102 1.440 0.0102 -93J C07 C08 SINGLE y 1.447 0.0174 1.447 0.0174 -93J C13 O02 SINGLE n 1.368 0.0103 1.368 0.0103 -93J C13 C14 SINGLE y 1.368 0.0109 1.368 0.0109 -93J O02 C16 SINGLE n 1.432 0.0104 1.432 0.0104 -93J C15 C14 DOUBLE y 1.411 0.0100 1.411 0.0100 -93J C15 N03 SINGLE y 1.370 0.0100 1.370 0.0100 -93J N03 C07 DOUBLE y 1.311 0.0100 1.311 0.0100 -93J C17 C16 SINGLE n 1.498 0.0164 1.498 0.0164 -93J C17 H1 SINGLE n 1.089 0.0100 0.971 0.0156 -93J C17 H2 SINGLE n 1.089 0.0100 0.971 0.0156 -93J C17 H3 SINGLE n 1.089 0.0100 0.971 0.0156 -93J C20 H4 SINGLE n 1.082 0.0130 0.942 0.0118 -93J C24 H5 SINGLE n 1.082 0.0130 0.939 0.0128 -93J C02 H6 SINGLE n 1.082 0.0130 0.943 0.0200 -93J C03 H7 SINGLE n 1.082 0.0130 0.946 0.0190 -93J C04 H8 SINGLE n 1.089 0.0100 0.971 0.0200 -93J C04 H9 SINGLE n 1.089 0.0100 0.971 0.0200 -93J N01 H10 SINGLE n 1.016 0.0100 0.876 0.0200 -93J C05 H12 SINGLE n 1.089 0.0100 0.977 0.0113 -93J C05 H13 SINGLE n 1.089 0.0100 0.977 0.0113 -93J C05 H14 SINGLE n 1.089 0.0100 0.977 0.0113 -93J C06 H15 SINGLE n 1.089 0.0100 0.977 0.0113 -93J C06 H16 SINGLE n 1.089 0.0100 0.977 0.0113 -93J C06 H17 SINGLE n 1.089 0.0100 0.977 0.0113 -93J C07 H18 SINGLE n 1.082 0.0130 0.940 0.0102 -93J C11 H19 SINGLE n 1.082 0.0130 0.940 0.0175 -93J C14 H20 SINGLE n 1.082 0.0130 0.936 0.0100 -93J C16 H21 SINGLE n 1.089 0.0100 0.979 0.0127 -93J C16 H22 SINGLE n 1.089 0.0100 0.979 0.0127 -93J N05 H23 SINGLE n 1.016 0.0100 0.897 0.0200 -93J C23 H24 SINGLE n 1.082 0.0130 0.942 0.0102 +93J N02 C05 SINGLE n 1.462 0.0200 1.462 0.0200 +93J C21 CL1 SINGLE n 1.728 0.0100 1.728 0.0100 +93J C22 F01 SINGLE n 1.356 0.0100 1.356 0.0100 +93J C21 C22 SINGLE y 1.376 0.0123 1.376 0.0123 +93J C22 C23 DOUBLE y 1.362 0.0100 1.362 0.0100 +93J C20 C21 DOUBLE y 1.385 0.0100 1.385 0.0100 +93J N02 C06 SINGLE n 1.462 0.0200 1.462 0.0200 +93J C04 N02 SINGLE n 1.466 0.0179 1.466 0.0179 +93J C24 C23 SINGLE y 1.388 0.0100 1.388 0.0100 +93J C20 C19 SINGLE y 1.393 0.0100 1.393 0.0100 +93J C24 C19 DOUBLE y 1.396 0.0100 1.396 0.0100 +93J N05 C19 SINGLE n 1.394 0.0200 1.394 0.0200 +93J C03 C04 SINGLE n 1.493 0.0153 1.493 0.0153 +93J C02 C03 DOUBLE n 1.320 0.0123 1.320 0.0123 +93J C01 O01 DOUBLE n 1.230 0.0186 1.230 0.0186 +93J C01 C02 SINGLE n 1.473 0.0200 1.473 0.0200 +93J C01 N01 SINGLE n 1.348 0.0136 1.348 0.0136 +93J C09 N05 SINGLE n 1.363 0.0100 1.363 0.0100 +93J N01 C12 SINGLE n 1.414 0.0100 1.414 0.0100 +93J C11 C12 SINGLE y 1.357 0.0147 1.357 0.0147 +93J C10 C11 DOUBLE y 1.406 0.0114 1.406 0.0114 +93J C13 C12 DOUBLE y 1.402 0.0103 1.402 0.0103 +93J C10 C09 SINGLE y 1.435 0.0100 1.435 0.0100 +93J C08 C09 DOUBLE y 1.405 0.0100 1.405 0.0100 +93J C10 C15 SINGLE y 1.412 0.0100 1.412 0.0100 +93J C18 N04 TRIPLE n 1.143 0.0104 1.143 0.0104 +93J C08 C18 SINGLE n 1.432 0.0100 1.432 0.0100 +93J C07 C08 SINGLE y 1.453 0.0200 1.453 0.0200 +93J C13 O02 SINGLE n 1.368 0.0137 1.368 0.0137 +93J C13 C14 SINGLE y 1.367 0.0104 1.367 0.0104 +93J O02 C16 SINGLE n 1.430 0.0154 1.430 0.0154 +93J C15 C14 DOUBLE y 1.412 0.0100 1.412 0.0100 +93J C15 N03 SINGLE y 1.379 0.0100 1.379 0.0100 +93J N03 C07 DOUBLE y 1.311 0.0100 1.311 0.0100 +93J C17 C16 SINGLE n 1.496 0.0200 1.496 0.0200 +93J C17 H1 SINGLE n 1.092 0.0100 0.971 0.0156 +93J C17 H2 SINGLE n 1.092 0.0100 0.971 0.0156 +93J C17 H3 SINGLE n 1.092 0.0100 0.971 0.0156 +93J C20 H4 SINGLE n 1.085 0.0150 0.939 0.0114 +93J C24 H5 SINGLE n 1.085 0.0150 0.940 0.0138 +93J C02 H6 SINGLE n 1.085 0.0150 0.944 0.0160 +93J C03 H7 SINGLE n 1.085 0.0150 0.949 0.0200 +93J C04 H8 SINGLE n 1.092 0.0100 0.972 0.0179 +93J C04 H9 SINGLE n 1.092 0.0100 0.972 0.0179 +93J N01 H10 SINGLE n 1.013 0.0120 0.873 0.0200 +93J C05 H12 SINGLE n 1.092 0.0100 0.974 0.0200 +93J C05 H13 SINGLE n 1.092 0.0100 0.974 0.0200 +93J C05 H14 SINGLE n 1.092 0.0100 0.974 0.0200 +93J C06 H15 SINGLE n 1.092 0.0100 0.974 0.0200 +93J C06 H16 SINGLE n 1.092 0.0100 0.974 0.0200 +93J C06 H17 SINGLE n 1.092 0.0100 0.974 0.0200 +93J C07 H18 SINGLE n 1.085 0.0150 0.951 0.0130 +93J C11 H19 SINGLE n 1.085 0.0150 0.943 0.0160 +93J C14 H20 SINGLE n 1.085 0.0150 0.938 0.0112 +93J C16 H21 SINGLE n 1.092 0.0100 0.979 0.0131 +93J C16 H22 SINGLE n 1.092 0.0100 0.979 0.0131 +93J N05 H23 SINGLE n 1.013 0.0120 0.879 0.0194 +93J C23 H24 SINGLE n 1.085 0.0150 0.943 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -152,102 +214,103 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -93J C11 C10 C09 121.975 1.55 -93J C11 C10 C15 119.572 1.50 -93J C09 C10 C15 118.453 1.50 -93J C12 C13 O02 115.896 2.40 -93J C12 C13 C14 120.202 1.50 -93J O02 C13 C14 123.902 2.49 -93J C10 C15 C14 119.633 1.50 -93J C10 C15 N03 123.060 1.50 -93J C14 C15 N03 117.307 1.50 -93J C16 C17 H1 109.553 1.50 -93J C16 C17 H2 109.553 1.50 -93J C16 C17 H3 109.553 1.50 -93J H1 C17 H2 109.410 1.50 -93J H1 C17 H3 109.410 1.50 -93J H2 C17 H3 109.410 1.50 -93J C21 C20 C19 119.363 1.50 -93J C21 C20 H4 120.140 1.50 -93J C19 C20 H4 120.497 1.50 -93J CL1 C21 C22 120.293 1.50 -93J CL1 C21 C20 120.032 1.50 -93J C22 C21 C20 119.675 1.50 -93J F01 C22 C21 119.115 1.50 -93J F01 C22 C23 119.274 1.50 -93J C21 C22 C23 121.610 1.50 -93J C23 C24 C19 120.702 1.50 -93J C23 C24 H5 119.677 1.50 -93J C19 C24 H5 119.621 1.50 -93J O01 C01 C02 122.973 1.50 -93J O01 C01 N01 122.375 1.50 -93J C02 C01 N01 114.652 1.50 -93J C03 C02 C01 124.590 2.80 -93J C03 C02 H6 118.877 2.29 -93J C01 C02 H6 116.532 1.50 -93J C04 C03 C02 124.913 3.00 -93J C04 C03 H7 117.465 1.50 -93J C02 C03 H7 117.621 2.02 -93J N02 C04 C03 115.447 2.16 -93J N02 C04 H8 108.700 1.50 -93J N02 C04 H9 108.700 1.50 -93J C03 C04 H8 108.455 1.50 -93J C03 C04 H9 108.455 1.50 -93J H8 C04 H9 108.160 1.50 -93J C01 N01 C12 127.261 2.72 -93J C01 N01 H10 116.471 1.89 -93J C12 N01 H10 116.269 2.05 -93J C05 N02 C06 109.730 1.50 -93J C05 N02 C04 110.923 1.50 -93J C06 N02 C04 110.923 1.50 -93J N02 C05 H12 109.516 1.50 -93J N02 C05 H13 109.516 1.50 -93J N02 C05 H14 109.516 1.50 -93J H12 C05 H13 109.408 1.50 -93J H12 C05 H14 109.408 1.50 -93J H13 C05 H14 109.408 1.50 -93J N02 C06 H15 109.516 1.50 -93J N02 C06 H16 109.516 1.50 -93J N02 C06 H17 109.516 1.50 -93J H15 C06 H16 109.408 1.50 -93J H15 C06 H17 109.408 1.50 -93J H16 C06 H17 109.408 1.50 -93J C15 N03 C07 116.914 1.50 -93J C08 C07 N03 121.832 1.50 -93J C08 C07 H18 119.180 1.50 -93J N03 C07 H18 118.988 1.50 -93J C09 C08 C18 122.176 2.35 -93J C09 C08 C07 120.674 1.50 -93J C18 C08 C07 117.151 3.00 -93J N05 C09 C10 121.341 1.50 -93J N05 C09 C08 119.591 2.76 -93J C10 C09 C08 119.067 1.50 -93J C12 C11 C10 120.455 1.50 -93J C12 C11 H19 120.026 1.50 -93J C10 C11 H19 119.519 1.50 -93J N01 C12 C11 123.258 2.44 -93J N01 C12 C13 116.933 2.41 -93J C11 C12 C13 119.809 1.50 -93J C13 C14 C15 120.329 1.50 -93J C13 C14 H20 119.974 1.50 -93J C15 C14 H20 119.698 1.50 -93J C13 O02 C16 117.464 1.77 -93J O02 C16 C17 107.613 1.50 -93J O02 C16 H21 110.040 1.50 -93J O02 C16 H22 110.040 1.50 -93J C17 C16 H21 110.271 1.50 -93J C17 C16 H22 110.271 1.50 -93J H21 C16 H22 108.599 1.50 -93J N04 C18 C08 177.968 1.50 -93J C19 N05 C09 126.124 3.00 -93J C19 N05 H23 116.408 2.39 -93J C09 N05 H23 117.467 1.97 -93J C20 C19 C24 119.661 1.50 -93J C20 C19 N05 120.006 2.70 -93J C24 C19 N05 120.332 3.00 -93J C22 C23 C24 118.988 1.50 -93J C22 C23 H24 120.255 1.50 -93J C24 C23 H24 120.757 1.50 +93J C11 C10 C09 122.562 2.12 +93J C11 C10 C15 119.385 1.50 +93J C09 C10 C15 118.053 1.50 +93J C12 C13 O02 116.073 3.00 +93J C12 C13 C14 119.876 1.50 +93J O02 C13 C14 124.051 3.00 +93J C10 C15 C14 119.746 1.50 +93J C10 C15 N03 123.409 1.50 +93J C14 C15 N03 116.845 1.50 +93J C16 C17 H1 109.543 1.50 +93J C16 C17 H2 109.543 1.50 +93J C16 C17 H3 109.543 1.50 +93J H1 C17 H2 109.425 1.50 +93J H1 C17 H3 109.425 1.50 +93J H2 C17 H3 109.425 1.50 +93J C21 C20 C19 119.943 1.50 +93J C21 C20 H4 119.878 1.50 +93J C19 C20 H4 120.179 1.50 +93J CL1 C21 C22 120.303 1.50 +93J CL1 C21 C20 120.129 1.50 +93J C22 C21 C20 119.569 1.50 +93J F01 C22 C21 119.133 1.50 +93J F01 C22 C23 119.329 1.50 +93J C21 C22 C23 121.538 1.50 +93J C23 C24 C19 120.421 1.50 +93J C23 C24 H5 119.829 1.50 +93J C19 C24 H5 119.750 1.50 +93J O01 C01 C02 122.966 1.70 +93J O01 C01 N01 122.398 1.50 +93J C02 C01 N01 114.636 1.61 +93J C03 C02 C01 122.368 1.50 +93J C03 C02 H6 119.948 3.00 +93J C01 C02 H6 117.684 1.66 +93J C04 C03 C02 127.288 1.50 +93J C04 C03 H7 116.091 1.50 +93J C02 C03 H7 116.621 3.00 +93J N02 C04 C03 113.567 3.00 +93J N02 C04 H8 108.711 1.96 +93J N02 C04 H9 108.711 1.96 +93J C03 C04 H8 108.375 1.50 +93J C03 C04 H9 108.375 1.50 +93J H8 C04 H9 108.011 1.50 +93J C01 N01 C12 127.108 3.00 +93J C01 N01 H10 116.569 3.00 +93J C12 N01 H10 116.323 3.00 +93J C05 N02 C06 109.297 3.00 +93J C05 N02 C04 110.410 3.00 +93J C06 N02 C04 110.410 3.00 +93J N02 C05 H12 109.518 1.50 +93J N02 C05 H13 109.518 1.50 +93J N02 C05 H14 109.518 1.50 +93J H12 C05 H13 109.430 1.62 +93J H12 C05 H14 109.430 1.62 +93J H13 C05 H14 109.430 1.62 +93J N02 C06 H15 109.518 1.50 +93J N02 C06 H16 109.518 1.50 +93J N02 C06 H17 109.518 1.50 +93J H15 C06 H16 109.430 1.62 +93J H15 C06 H17 109.430 1.62 +93J H16 C06 H17 109.430 1.62 +93J C15 N03 C07 117.191 1.50 +93J C08 C07 N03 125.386 1.50 +93J C08 C07 H18 117.752 1.50 +93J N03 C07 H18 116.862 1.50 +93J C09 C08 C18 124.290 1.50 +93J C09 C08 C07 119.619 1.50 +93J C18 C08 C07 116.091 1.50 +93J N05 C09 C10 119.229 1.50 +93J N05 C09 C08 124.428 1.50 +93J C10 C09 C08 116.343 1.50 +93J C12 C11 C10 120.269 1.50 +93J C12 C11 H19 120.091 1.50 +93J C10 C11 H19 119.640 1.50 +93J N01 C12 C11 122.917 3.00 +93J N01 C12 C13 116.503 3.00 +93J C11 C12 C13 120.580 1.50 +93J C13 C14 C15 120.145 1.50 +93J C13 C14 H20 120.188 1.50 +93J C15 C14 H20 119.667 1.50 +93J C13 O02 C16 117.354 3.00 +93J O02 C16 C17 107.879 3.00 +93J O02 C16 H21 110.008 1.50 +93J O02 C16 H22 110.008 1.50 +93J C17 C16 H21 110.187 1.50 +93J C17 C16 H22 110.187 1.50 +93J H21 C16 H22 108.501 1.50 +93J N04 C18 C08 180.000 3.00 +93J C19 N05 C09 125.756 3.00 +93J C19 N05 H23 117.025 3.00 +93J C09 N05 H23 117.219 1.50 +93J C20 C19 C24 119.675 1.50 +93J C20 C19 N05 120.252 3.00 +93J C24 C19 N05 120.073 2.62 +93J C22 C23 C24 118.854 1.50 +93J C22 C23 H24 120.345 1.50 +93J C24 C23 H24 120.801 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -258,37 +321,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -93J const_61 C11 C10 C15 C14 0.000 10.0 2 -93J const_sp2_sp2_4 N05 C09 C10 C11 0.000 5.0 2 -93J const_19 C09 C10 C11 C12 180.000 10.0 2 -93J sp2_sp3_2 C02 C03 C04 N02 120.000 10.0 6 -93J sp3_sp3_14 C03 C04 N02 C05 -60.000 10.0 3 -93J sp2_sp2_21 C11 C12 N01 C01 180.000 5.0 2 -93J sp3_sp3_2 H12 C05 N02 C06 -60.000 10.0 3 -93J sp3_sp3_7 H15 C06 N02 C05 180.000 10.0 3 -93J const_13 C08 C07 N03 C15 0.000 10.0 2 -93J const_10 N03 C07 C08 C18 180.000 10.0 2 -93J const_sp2_sp2_8 C18 C08 C09 N05 0.000 5.0 2 -93J other_tor_1 N04 C18 C08 C09 90.000 10.0 1 -93J const_28 N01 C12 C13 O02 0.000 10.0 2 -93J const_31 O02 C13 C14 C15 180.000 10.0 2 -93J sp2_sp2_25 C12 C13 O02 C16 180.000 5.0 2 -93J sp2_sp2_17 C10 C09 N05 C19 180.000 5.0 2 -93J const_22 C10 C11 C12 N01 180.000 10.0 2 -93J sp3_sp3_19 C17 C16 O02 C13 180.000 10.0 3 -93J sp2_sp2_1 C20 C19 N05 C09 180.000 5.0 2 -93J const_15 C10 C15 N03 C07 0.000 10.0 2 -93J const_33 C13 C14 C15 C10 0.000 10.0 2 -93J sp3_sp3_22 O02 C16 C17 H1 180.000 10.0 3 -93J const_59 N05 C19 C20 C21 180.000 10.0 2 -93J const_38 C19 C20 C21 CL1 180.000 10.0 2 -93J const_44 CL1 C21 C22 F01 0.000 10.0 2 -93J const_47 F01 C22 C23 C24 180.000 10.0 2 -93J const_55 N05 C19 C24 C23 180.000 10.0 2 -93J const_49 C22 C23 C24 C19 0.000 10.0 2 -93J sp2_sp2_15 O01 C01 N01 C12 0.000 5.0 2 -93J sp2_sp2_11 O01 C01 C02 C03 0.000 5.0 2 -93J sp2_sp2_5 C01 C02 C03 C04 180.000 5.0 2 +93J const_0 C11 C10 C15 C14 0.000 0.0 1 +93J const_1 N05 C09 C10 C11 0.000 0.0 1 +93J const_2 C09 C10 C11 C12 180.000 0.0 1 +93J sp2_sp3_1 C02 C03 C04 N02 120.000 20.0 6 +93J sp3_sp3_1 C03 C04 N02 C05 -60.000 10.0 3 +93J sp2_sp2_1 C11 C12 N01 C01 180.000 5.0 2 +93J sp3_sp3_2 H12 C05 N02 C06 -60.000 10.0 3 +93J sp3_sp3_3 H15 C06 N02 C05 180.000 10.0 3 +93J const_3 C08 C07 N03 C15 0.000 0.0 1 +93J const_4 N03 C07 C08 C18 180.000 0.0 1 +93J const_5 C18 C08 C09 N05 0.000 0.0 1 +93J const_6 N01 C12 C13 O02 0.000 0.0 1 +93J const_7 O02 C13 C14 C15 180.000 0.0 1 +93J sp2_sp2_2 C12 C13 O02 C16 180.000 5.0 2 +93J sp2_sp2_3 C10 C09 N05 C19 180.000 5.0 2 +93J const_8 C10 C11 C12 N01 180.000 0.0 1 +93J sp2_sp3_2 C17 C16 O02 C13 180.000 20.0 3 +93J sp2_sp2_4 C20 C19 N05 C09 180.000 5.0 2 +93J const_9 C10 C15 N03 C07 0.000 0.0 1 +93J const_10 C13 C14 C15 C10 0.000 0.0 1 +93J sp3_sp3_4 O02 C16 C17 H1 180.000 10.0 3 +93J const_11 N05 C19 C20 C21 180.000 0.0 1 +93J const_12 C19 C20 C21 CL1 180.000 0.0 1 +93J const_13 CL1 C21 C22 F01 0.000 0.0 1 +93J const_14 F01 C22 C23 C24 180.000 0.0 1 +93J const_15 N05 C19 C24 C23 180.000 0.0 1 +93J const_16 C22 C23 C24 C19 0.000 0.0 1 +93J sp2_sp2_5 O01 C01 N01 C12 0.000 5.0 2 +93J sp2_sp2_6 O01 C01 C02 C03 0.000 5.0 2 +93J sp2_sp2_7 C01 C02 C03 C04 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -297,80 +360,113 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -93J chir_1 N02 C04 C05 C06 both +93J chir_1 N02 C04 C05 C06 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -93J plan-1 C07 0.020 -93J plan-1 C08 0.020 -93J plan-1 C09 0.020 -93J plan-1 C10 0.020 -93J plan-1 C11 0.020 -93J plan-1 C12 0.020 -93J plan-1 C13 0.020 -93J plan-1 C14 0.020 -93J plan-1 C15 0.020 -93J plan-1 C18 0.020 -93J plan-1 H18 0.020 -93J plan-1 H19 0.020 -93J plan-1 H20 0.020 -93J plan-1 N01 0.020 -93J plan-1 N03 0.020 -93J plan-1 N05 0.020 -93J plan-1 O02 0.020 -93J plan-2 C19 0.020 -93J plan-2 C20 0.020 -93J plan-2 C21 0.020 -93J plan-2 C22 0.020 -93J plan-2 C23 0.020 -93J plan-2 C24 0.020 -93J plan-2 CL1 0.020 -93J plan-2 F01 0.020 -93J plan-2 H24 0.020 -93J plan-2 H4 0.020 -93J plan-2 H5 0.020 -93J plan-2 N05 0.020 -93J plan-3 C01 0.020 -93J plan-3 C02 0.020 -93J plan-3 N01 0.020 -93J plan-3 O01 0.020 -93J plan-4 C01 0.020 -93J plan-4 C02 0.020 -93J plan-4 C03 0.020 -93J plan-4 H6 0.020 -93J plan-5 C02 0.020 -93J plan-5 C03 0.020 -93J plan-5 C04 0.020 -93J plan-5 H7 0.020 -93J plan-6 C01 0.020 -93J plan-6 C12 0.020 -93J plan-6 H10 0.020 -93J plan-6 N01 0.020 -93J plan-7 C09 0.020 -93J plan-7 C19 0.020 -93J plan-7 H23 0.020 -93J plan-7 N05 0.020 +93J plan-1 C07 0.020 +93J plan-1 C08 0.020 +93J plan-1 C09 0.020 +93J plan-1 C10 0.020 +93J plan-1 C11 0.020 +93J plan-1 C14 0.020 +93J plan-1 C15 0.020 +93J plan-1 C18 0.020 +93J plan-1 H18 0.020 +93J plan-1 N03 0.020 +93J plan-1 N05 0.020 +93J plan-2 C09 0.020 +93J plan-2 C10 0.020 +93J plan-2 C11 0.020 +93J plan-2 C12 0.020 +93J plan-2 C13 0.020 +93J plan-2 C14 0.020 +93J plan-2 C15 0.020 +93J plan-2 H19 0.020 +93J plan-2 H20 0.020 +93J plan-2 N01 0.020 +93J plan-2 N03 0.020 +93J plan-2 O02 0.020 +93J plan-3 C19 0.020 +93J plan-3 C20 0.020 +93J plan-3 C21 0.020 +93J plan-3 C22 0.020 +93J plan-3 C23 0.020 +93J plan-3 C24 0.020 +93J plan-3 CL1 0.020 +93J plan-3 F01 0.020 +93J plan-3 H24 0.020 +93J plan-3 H4 0.020 +93J plan-3 H5 0.020 +93J plan-3 N05 0.020 +93J plan-4 C01 0.020 +93J plan-4 C02 0.020 +93J plan-4 N01 0.020 +93J plan-4 O01 0.020 +93J plan-5 C01 0.020 +93J plan-5 C02 0.020 +93J plan-5 C03 0.020 +93J plan-5 H6 0.020 +93J plan-6 C02 0.020 +93J plan-6 C03 0.020 +93J plan-6 C04 0.020 +93J plan-6 H7 0.020 +93J plan-7 C01 0.020 +93J plan-7 C12 0.020 +93J plan-7 H10 0.020 +93J plan-7 N01 0.020 +93J plan-8 C09 0.020 +93J plan-8 C19 0.020 +93J plan-8 H23 0.020 +93J plan-8 N05 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +93J ring-1 C10 YES +93J ring-1 C15 YES +93J ring-1 N03 YES +93J ring-1 C07 YES +93J ring-1 C08 YES +93J ring-1 C09 YES +93J ring-2 C10 YES +93J ring-2 C13 YES +93J ring-2 C15 YES +93J ring-2 C11 YES +93J ring-2 C12 YES +93J ring-2 C14 YES +93J ring-3 C20 YES +93J ring-3 C21 YES +93J ring-3 C22 YES +93J ring-3 C24 YES +93J ring-3 C19 YES +93J ring-3 C23 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -93J SMILES ACDLabs 12.01 c21c(cc(OCC)c(NC([C@H]=CCN(C)C)=O)c1)ncc(c2Nc3cc(c(cc3)F)Cl)C#N -93J InChI InChI 1.03 InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+ -93J InChIKey InChI 1.03 WVUNYSQLFKLYNI-AATRIKPKSA-N -93J SMILES_CANONICAL CACTVS 3.385 CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C -93J SMILES CACTVS 3.385 CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C -93J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CCOc1cc2c(cc1NC(=O)/C=C/CN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3)Cl)F -93J SMILES "OpenEye OEToolkits" 2.0.6 CCOc1cc2c(cc1NC(=O)C=CCN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3)Cl)F +93J SMILES ACDLabs 12.01 "c21c(cc(OCC)c(NC([C@H]=CCN(C)C)=O)c1)ncc(c2Nc3cc(c(cc3)F)Cl)C#N" +93J InChI InChI 1.03 "InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+" +93J InChIKey InChI 1.03 WVUNYSQLFKLYNI-AATRIKPKSA-N +93J SMILES_CANONICAL CACTVS 3.385 "CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C" +93J SMILES CACTVS 3.385 "CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C" +93J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOc1cc2c(cc1NC(=O)/C=C/CN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3)Cl)F" +93J SMILES "OpenEye OEToolkits" 2.0.6 "CCOc1cc2c(cc1NC(=O)C=CCN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3)Cl)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -93J acedrg 243 "dictionary generator" -93J acedrg_database 11 "data source" -93J rdkit 2017.03.2 "Chemoinformatics tool" -93J refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +93J acedrg 326 "dictionary generator" +93J acedrg_database 12 "data source" +93J rdkit 2023.03.3 "Chemoinformatics tool" +93J servalcat 0.4.120 'optimization tool' diff --git a/9/93N.cif b/9/93N.cif index f2a65b28c..46016ddf7 100644 --- a/9/93N.cif +++ b/9/93N.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,135 +7,194 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -93N 93N 6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridine-2-carbonitrile NON-POLYMER 52 29 . -# +93N 93N "6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridine-2-carbonitrile" NON-POLYMER 52 29 . + data_comp_93N -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -93N N1 N NRD6 0 13.507 -7.889 20.077 -93N C2 C CR6 0 12.610 -7.587 19.112 -93N C3 C CR16 0 11.847 -6.419 19.176 -93N C4 C CR16 0 12.006 -5.560 20.249 -93N C5 C CR16 0 12.922 -5.870 21.232 -93N C6 C CR6 0 13.658 -7.041 21.115 -93N C7 C CR6 0 12.493 -8.553 17.983 -93N C8 C CR16 0 11.260 -8.819 17.385 -93N C9 C CR6 0 11.125 -9.710 16.320 -93N C10 C CR6 0 12.281 -10.369 15.850 -93N C11 C CR16 0 13.517 -10.109 16.435 -93N C12 C CR16 0 13.615 -9.213 17.485 -93N O13 O O2 0 12.106 -11.238 14.795 -93N C14 C CH2 0 13.146 -12.133 14.373 -93N C15 C CH2 0 12.642 -12.867 13.150 -93N C16 C CH2 0 11.450 -13.771 13.435 -93N N17 N NT 0 10.144 -13.116 13.250 -93N C18 C CSP 0 14.633 -7.416 22.118 -93N N19 N NSP 0 15.437 -7.709 22.885 -93N C20 C CT 0 9.787 -9.983 15.697 -93N F21 F F 0 9.841 -10.121 14.375 -93N F22 F F 0 8.892 -9.021 15.909 -93N F23 F F 0 9.227 -11.098 16.152 -93N C24 C CH2 0 7.756 -13.092 13.843 -93N N25 N NT 0 7.375 -13.046 12.435 -93N C26 C CH2 0 8.420 -12.384 11.660 -93N C27 C CH2 0 9.744 -13.092 11.830 -93N C28 C CH2 0 9.085 -13.789 14.027 -93N C29 C CH3 0 6.095 -12.358 12.270 -93N H3 H H 0 11.221 -6.221 18.492 -93N H4 H H 0 11.495 -4.773 20.304 -93N H5 H H 0 13.046 -5.295 21.973 -93N H8 H H 0 10.488 -8.375 17.714 -93N H11 H H 0 14.294 -10.537 16.124 -93N H12 H H 0 14.461 -9.052 17.869 -93N H14 H H 0 13.360 -12.766 15.088 -93N H14A H H 0 13.955 -11.631 14.145 -93N H15 H H 0 13.372 -13.410 12.781 -93N H15A H H 0 12.394 -12.209 12.466 -93N H16 H H 0 11.517 -14.093 14.355 -93N H16A H H 0 11.500 -14.551 12.847 -93N H24 H H 0 7.068 -13.567 14.351 -93N H24A H H 0 7.816 -12.181 14.193 -93N H26 H H 0 8.506 -11.456 11.956 -93N H26A H H 0 8.171 -12.380 10.715 -93N H27 H H 0 10.427 -12.632 11.303 -93N H27A H H 0 9.666 -14.008 11.496 -93N H28 H H 0 9.322 -13.786 14.976 -93N H28A H H 0 9.008 -14.719 13.735 -93N H29 H H 0 6.175 -11.440 12.589 -93N H29A H H 0 5.407 -12.821 12.784 -93N H29B H H 0 5.847 -12.353 11.327 +93N N1 N1 N N20 0 13.585 -7.708 20.040 +93N C2 C2 C CR6 0 12.552 -7.550 19.187 +93N C3 C3 C CR16 0 11.673 -6.472 19.346 +93N C4 C4 C CR16 0 11.833 -5.596 20.403 +93N C5 C5 C CR16 0 12.876 -5.772 21.289 +93N C6 C6 C CR6 0 13.718 -6.847 21.061 +93N C7 C7 C CR6 0 12.471 -8.540 18.063 +93N C8 C8 C CR16 0 11.308 -8.747 17.331 +93N C9 C9 C CR6 0 11.224 -9.672 16.291 +93N C10 C10 C CR6 0 12.340 -10.465 15.992 +93N C11 C11 C CR16 0 13.502 -10.283 16.731 +93N C12 C12 C CR16 0 13.555 -9.355 17.751 +93N O13 O13 O O 0 12.133 -11.349 14.958 +93N C14 C14 C CH2 0 13.095 -12.302 14.448 +93N C15 C15 C CH2 0 12.614 -12.751 13.084 +93N C16 C16 C CH2 0 11.505 -13.800 13.091 +93N N17 N17 N N30 0 10.119 -13.199 13.010 +93N C18 C18 C CSP 0 14.840 -7.099 21.948 +93N N19 N19 N NSP 0 15.724 -7.299 22.645 +93N C20 C20 C CT 0 9.936 -9.835 15.527 +93N F21 F21 F F 0 10.110 -10.096 14.242 +93N F22 F22 F F 0 9.170 -8.753 15.516 +93N F23 F23 F F 0 9.178 -10.805 16.006 +93N C24 C24 C CH2 0 7.798 -13.167 13.888 +93N N25 N25 N N30 0 7.267 -13.086 12.488 +93N C26 C26 C CH2 0 8.254 -12.447 11.558 +93N C27 C27 C CH2 0 9.592 -13.154 11.621 +93N C28 C28 C CH2 0 9.148 -13.856 13.922 +93N C29 C29 C CH3 0 5.934 -12.445 12.425 +93N H3 H3 H H 0 10.957 -6.348 18.743 +93N H4 H4 H H 0 11.233 -4.880 20.516 +93N H5 H5 H H 0 13.006 -5.185 22.016 +93N H8 H8 H H 0 10.547 -8.224 17.527 +93N H11 H11 H H 0 14.268 -10.800 16.542 +93N H12 H12 H H 0 14.362 -9.255 18.221 +93N H14 H14 H H 0 13.172 -13.065 15.065 +93N H14A H14A H H 0 13.978 -11.879 14.370 +93N H15 H15 H H 0 13.382 -13.111 12.589 +93N H15A H15A H H 0 12.298 -11.962 12.591 +93N H16 H16 H H 0 11.579 -14.342 13.903 +93N H16A H16A H H 0 11.640 -14.402 12.331 +93N H24 H24 H H 0 7.173 -13.667 14.447 +93N H24A H24A H H 0 7.886 -12.270 14.261 +93N H26 H26 H H 0 8.375 -11.508 11.796 +93N H26A H26A H H 0 7.916 -12.486 10.643 +93N H27 H27 H H 0 9.494 -14.061 11.274 +93N H27A H27A H H 0 10.226 -12.682 11.048 +93N H28 H28 H H 0 9.490 -13.830 14.835 +93N H28A H28A H H 0 9.039 -14.793 13.670 +93N H29 H29 H H 0 5.301 -12.942 12.989 +93N H29A H29A H H 0 5.606 -12.451 11.499 +93N H29B H29B H H 0 5.992 -11.516 12.743 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +93N N1 N[6a](C[6a]C[6a]2)(C[6a]C[6a]C){2|H<1>,3|C<3>} +93N C2 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|C<2>,3|C<3>,3|H<1>} +93N C3 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +93N C4 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|N<2>} +93N C5 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +93N C6 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CN){1|H<1>,2|C<3>} +93N C7 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>} +93N C8 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){1|H<1>,1|N<2>,1|O<2>,2|C<3>} +93N C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CF3){1|H<1>,2|C<3>} +93N C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +93N C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<4>,2|C<3>} +93N C12 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|O<2>,2|C<3>} +93N O13 O(C[6a]C[6a]2)(CCHH) +93N C14 C(OC[6a])(CCHH)(H)2 +93N C15 C(CN[6]HH)(CHHO)(H)2 +93N C16 C(N[6]C[6]2)(CCHH)(H)2 +93N N17 N[6](C[6]C[6]HH)2(CCHH){1|N<3>,4|H<1>} +93N C18 C(C[6a]C[6a]N[6a])(N) +93N N19 N(CC[6a]) +93N C20 C(C[6a]C[6a]2)(F)3 +93N F21 F(CC[6a]FF) +93N F22 F(CC[6a]FF) +93N F23 F(CC[6a]FF) +93N C24 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +93N N25 N[6](C[6]C[6]HH)2(CH3){1|N<3>,4|H<1>} +93N C26 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +93N C27 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +93N C28 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +93N C29 C(N[6]C[6]2)(H)3 +93N H3 H(C[6a]C[6a]2) +93N H4 H(C[6a]C[6a]2) +93N H5 H(C[6a]C[6a]2) +93N H8 H(C[6a]C[6a]2) +93N H11 H(C[6a]C[6a]2) +93N H12 H(C[6a]C[6a]2) +93N H14 H(CCHO) +93N H14A H(CCHO) +93N H15 H(CCCH) +93N H15A H(CCCH) +93N H16 H(CN[6]CH) +93N H16A H(CN[6]CH) +93N H24 H(C[6]C[6]N[6]H) +93N H24A H(C[6]C[6]N[6]H) +93N H26 H(C[6]C[6]N[6]H) +93N H26A H(C[6]C[6]N[6]H) +93N H27 H(C[6]C[6]N[6]H) +93N H27A H(C[6]C[6]N[6]H) +93N H28 H(C[6]C[6]N[6]H) +93N H28A H(C[6]C[6]N[6]H) +93N H29 H(CN[6]HH) +93N H29A H(CN[6]HH) +93N H29B H(CN[6]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -93N N1 C2 DOUBLE y 1.345 0.0105 1.345 0.0105 -93N N1 C6 SINGLE y 1.343 0.0113 1.343 0.0113 -93N C2 C7 SINGLE n 1.486 0.0100 1.486 0.0100 -93N C2 C3 SINGLE y 1.389 0.0113 1.389 0.0113 -93N C3 C4 DOUBLE y 1.379 0.0123 1.379 0.0123 -93N C4 C5 SINGLE y 1.377 0.0105 1.377 0.0105 -93N C5 C6 DOUBLE y 1.386 0.0100 1.386 0.0100 -93N C6 C18 SINGLE n 1.449 0.0100 1.449 0.0100 -93N C7 C12 SINGLE y 1.391 0.0100 1.391 0.0100 -93N C7 C8 DOUBLE y 1.391 0.0104 1.391 0.0104 -93N C8 C9 SINGLE y 1.386 0.0100 1.386 0.0100 -93N C9 C10 DOUBLE y 1.399 0.0108 1.399 0.0108 -93N C9 C20 SINGLE n 1.495 0.0102 1.495 0.0102 -93N C10 O13 SINGLE n 1.368 0.0107 1.368 0.0107 -93N C10 C11 SINGLE y 1.385 0.0100 1.385 0.0100 -93N C11 C12 DOUBLE y 1.383 0.0100 1.383 0.0100 -93N O13 C14 SINGLE n 1.432 0.0101 1.432 0.0101 -93N C14 C15 SINGLE n 1.512 0.0100 1.512 0.0100 -93N C15 C16 SINGLE n 1.519 0.0160 1.519 0.0160 -93N C16 N17 SINGLE n 1.469 0.0100 1.469 0.0100 -93N N17 C27 SINGLE n 1.469 0.0137 1.469 0.0137 -93N N17 C28 SINGLE n 1.469 0.0137 1.469 0.0137 -93N C18 N19 TRIPLE n 1.149 0.0200 1.149 0.0200 -93N C20 F21 SINGLE n 1.329 0.0183 1.329 0.0183 -93N C20 F23 SINGLE n 1.329 0.0183 1.329 0.0183 -93N C20 F22 SINGLE n 1.329 0.0183 1.329 0.0183 -93N C24 N25 SINGLE n 1.457 0.0100 1.457 0.0100 -93N C24 C28 SINGLE n 1.509 0.0100 1.509 0.0100 -93N N25 C29 SINGLE n 1.462 0.0100 1.462 0.0100 -93N N25 C26 SINGLE n 1.457 0.0100 1.457 0.0100 -93N C26 C27 SINGLE n 1.509 0.0100 1.509 0.0100 -93N C3 H3 SINGLE n 1.082 0.0130 0.948 0.0199 -93N C4 H4 SINGLE n 1.082 0.0130 0.940 0.0108 -93N C5 H5 SINGLE n 1.082 0.0130 0.946 0.0200 -93N C8 H8 SINGLE n 1.082 0.0130 0.949 0.0100 -93N C11 H11 SINGLE n 1.082 0.0130 0.943 0.0200 -93N C12 H12 SINGLE n 1.082 0.0130 0.943 0.0153 -93N C14 H14 SINGLE n 1.089 0.0100 0.979 0.0131 -93N C14 H14A SINGLE n 1.089 0.0100 0.979 0.0131 -93N C15 H15 SINGLE n 1.089 0.0100 0.982 0.0148 -93N C15 H15A SINGLE n 1.089 0.0100 0.982 0.0148 -93N C16 H16 SINGLE n 1.089 0.0100 0.977 0.0152 -93N C16 H16A SINGLE n 1.089 0.0100 0.977 0.0152 -93N C24 H24 SINGLE n 1.089 0.0100 0.978 0.0109 -93N C24 H24A SINGLE n 1.089 0.0100 0.978 0.0109 -93N C26 H26 SINGLE n 1.089 0.0100 0.978 0.0109 -93N C26 H26A SINGLE n 1.089 0.0100 0.978 0.0109 -93N C27 H27 SINGLE n 1.089 0.0100 0.978 0.0109 -93N C27 H27A SINGLE n 1.089 0.0100 0.978 0.0109 -93N C28 H28 SINGLE n 1.089 0.0100 0.978 0.0109 -93N C28 H28A SINGLE n 1.089 0.0100 0.978 0.0109 -93N C29 H29 SINGLE n 1.089 0.0100 0.975 0.0100 -93N C29 H29A SINGLE n 1.089 0.0100 0.975 0.0100 -93N C29 H29B SINGLE n 1.089 0.0100 0.975 0.0100 +93N N1 C2 DOUBLE y 1.346 0.0100 1.346 0.0100 +93N N1 C6 SINGLE y 1.344 0.0100 1.344 0.0100 +93N C2 C7 SINGLE n 1.486 0.0100 1.486 0.0100 +93N C2 C3 SINGLE y 1.389 0.0116 1.389 0.0116 +93N C3 C4 DOUBLE y 1.380 0.0125 1.380 0.0125 +93N C4 C5 SINGLE y 1.382 0.0100 1.382 0.0100 +93N C5 C6 DOUBLE y 1.387 0.0100 1.387 0.0100 +93N C6 C18 SINGLE n 1.452 0.0100 1.452 0.0100 +93N C7 C12 SINGLE y 1.390 0.0100 1.390 0.0100 +93N C7 C8 DOUBLE y 1.369 0.0200 1.369 0.0200 +93N C8 C9 SINGLE y 1.390 0.0100 1.390 0.0100 +93N C9 C10 DOUBLE y 1.397 0.0100 1.397 0.0100 +93N C9 C20 SINGLE n 1.492 0.0165 1.492 0.0165 +93N C10 O13 SINGLE n 1.368 0.0100 1.368 0.0100 +93N C10 C11 SINGLE y 1.385 0.0100 1.385 0.0100 +93N C11 C12 DOUBLE y 1.383 0.0100 1.383 0.0100 +93N O13 C14 SINGLE n 1.439 0.0123 1.439 0.0123 +93N C14 C15 SINGLE n 1.510 0.0108 1.510 0.0108 +93N C15 C16 SINGLE n 1.521 0.0110 1.521 0.0110 +93N C16 N17 SINGLE n 1.472 0.0176 1.472 0.0176 +93N N17 C27 SINGLE n 1.468 0.0110 1.468 0.0110 +93N N17 C28 SINGLE n 1.468 0.0110 1.468 0.0110 +93N C18 N19 TRIPLE n 1.143 0.0100 1.143 0.0100 +93N C20 F21 SINGLE n 1.323 0.0200 1.323 0.0200 +93N C20 F23 SINGLE n 1.323 0.0200 1.323 0.0200 +93N C20 F22 SINGLE n 1.323 0.0200 1.323 0.0200 +93N C24 N25 SINGLE n 1.457 0.0200 1.457 0.0200 +93N C24 C28 SINGLE n 1.509 0.0132 1.509 0.0132 +93N N25 C29 SINGLE n 1.465 0.0124 1.465 0.0124 +93N N25 C26 SINGLE n 1.457 0.0200 1.457 0.0200 +93N C26 C27 SINGLE n 1.509 0.0132 1.509 0.0132 +93N C3 H3 SINGLE n 1.085 0.0150 0.946 0.0178 +93N C4 H4 SINGLE n 1.085 0.0150 0.941 0.0100 +93N C5 H5 SINGLE n 1.085 0.0150 0.943 0.0188 +93N C8 H8 SINGLE n 1.085 0.0150 0.946 0.0123 +93N C11 H11 SINGLE n 1.085 0.0150 0.944 0.0200 +93N C12 H12 SINGLE n 1.085 0.0150 0.940 0.0129 +93N C14 H14 SINGLE n 1.092 0.0100 0.983 0.0200 +93N C14 H14A SINGLE n 1.092 0.0100 0.983 0.0200 +93N C15 H15 SINGLE n 1.092 0.0100 0.982 0.0161 +93N C15 H15A SINGLE n 1.092 0.0100 0.982 0.0161 +93N C16 H16 SINGLE n 1.092 0.0100 0.978 0.0107 +93N C16 H16A SINGLE n 1.092 0.0100 0.978 0.0107 +93N C24 H24 SINGLE n 1.092 0.0100 0.975 0.0100 +93N C24 H24A SINGLE n 1.092 0.0100 0.975 0.0100 +93N C26 H26 SINGLE n 1.092 0.0100 0.975 0.0100 +93N C26 H26A SINGLE n 1.092 0.0100 0.975 0.0100 +93N C27 H27 SINGLE n 1.092 0.0100 0.975 0.0100 +93N C27 H27A SINGLE n 1.092 0.0100 0.975 0.0100 +93N C28 H28 SINGLE n 1.092 0.0100 0.975 0.0100 +93N C28 H28A SINGLE n 1.092 0.0100 0.975 0.0100 +93N C29 H29 SINGLE n 1.092 0.0100 0.980 0.0200 +93N C29 H29A SINGLE n 1.092 0.0100 0.980 0.0200 +93N C29 H29B SINGLE n 1.092 0.0100 0.980 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -144,102 +202,103 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -93N C2 N1 C6 117.680 1.50 -93N N1 C2 C7 116.536 1.50 -93N N1 C2 C3 121.377 1.50 -93N C7 C2 C3 122.088 1.50 -93N C2 C3 C4 119.590 1.50 -93N C2 C3 H3 119.995 1.50 -93N C4 C3 H3 120.416 1.50 -93N C3 C4 C5 119.660 1.50 -93N C3 C4 H4 120.081 1.50 -93N C5 C4 H4 120.259 1.50 -93N C4 C5 C6 119.232 1.50 -93N C4 C5 H5 120.397 1.50 -93N C6 C5 H5 120.371 1.50 -93N N1 C6 C5 122.461 1.50 -93N N1 C6 C18 116.469 1.50 -93N C5 C6 C18 121.070 1.50 -93N C2 C7 C12 120.897 1.50 -93N C2 C7 C8 120.705 1.50 -93N C12 C7 C8 118.399 1.50 -93N C7 C8 C9 121.364 1.50 -93N C7 C8 H8 119.449 1.50 -93N C9 C8 H8 119.187 1.50 -93N C8 C9 C10 118.018 1.50 -93N C8 C9 C20 122.134 1.50 -93N C10 C9 C20 119.848 2.37 -93N C9 C10 O13 116.733 2.07 -93N C9 C10 C11 120.710 1.50 -93N O13 C10 C11 122.557 1.50 -93N C10 C11 C12 119.999 1.50 -93N C10 C11 H11 120.017 1.50 -93N C12 C11 H11 119.984 1.50 -93N C7 C12 C11 121.510 1.50 -93N C7 C12 H12 119.456 1.50 -93N C11 C12 H12 119.033 1.50 -93N C10 O13 C14 118.290 1.50 -93N O13 C14 C15 106.976 1.50 -93N O13 C14 H14 109.943 1.50 -93N O13 C14 H14A 109.943 1.50 -93N C15 C14 H14 110.133 1.50 -93N C15 C14 H14A 110.133 1.50 -93N H14 C14 H14A 108.474 1.50 -93N C14 C15 C16 112.643 1.89 -93N C14 C15 H15 109.146 1.50 -93N C14 C15 H15A 109.146 1.50 -93N C16 C15 H15 109.199 1.59 -93N C16 C15 H15A 109.199 1.59 -93N H15 C15 H15A 107.514 1.50 -93N C15 C16 N17 114.142 2.66 -93N C15 C16 H16 109.033 1.50 -93N C15 C16 H16A 109.033 1.50 -93N N17 C16 H16 108.728 1.50 -93N N17 C16 H16A 108.728 1.50 -93N H16 C16 H16A 107.831 1.50 -93N C16 N17 C27 110.623 1.50 -93N C16 N17 C28 110.623 1.50 -93N C27 N17 C28 108.582 1.50 -93N C6 C18 N19 177.968 1.50 -93N C9 C20 F21 113.162 1.50 -93N C9 C20 F23 113.162 1.50 -93N C9 C20 F22 113.162 1.50 -93N F21 C20 F23 105.974 1.50 -93N F21 C20 F22 105.974 1.50 -93N F23 C20 F22 105.974 1.50 -93N N25 C24 C28 110.810 1.50 -93N N25 C24 H24 109.480 1.50 -93N N25 C24 H24A 109.480 1.50 -93N C28 C24 H24 109.532 1.50 -93N C28 C24 H24A 109.532 1.50 -93N H24 C24 H24A 108.187 1.50 -93N C24 N25 C29 110.746 1.50 -93N C24 N25 C26 109.130 1.50 -93N C29 N25 C26 110.746 1.50 -93N N25 C26 C27 110.810 1.50 -93N N25 C26 H26 109.480 1.50 -93N N25 C26 H26A 109.480 1.50 -93N C27 C26 H26 109.532 1.50 -93N C27 C26 H26A 109.532 1.50 -93N H26 C26 H26A 108.187 1.50 -93N N17 C27 C26 110.891 1.50 -93N N17 C27 H27 109.491 1.50 -93N N17 C27 H27A 109.491 1.50 -93N C26 C27 H27 109.532 1.50 -93N C26 C27 H27A 109.532 1.50 -93N H27 C27 H27A 108.187 1.50 -93N N17 C28 C24 110.891 1.50 -93N N17 C28 H28 109.491 1.50 -93N N17 C28 H28A 109.491 1.50 -93N C24 C28 H28 109.532 1.50 -93N C24 C28 H28A 109.532 1.50 -93N H28 C28 H28A 108.187 1.50 -93N N25 C29 H29 109.526 1.50 -93N N25 C29 H29A 109.526 1.50 -93N N25 C29 H29B 109.526 1.50 -93N H29 C29 H29A 109.428 1.50 -93N H29 C29 H29B 109.428 1.50 -93N H29A C29 H29B 109.428 1.50 +93N C2 N1 C6 118.007 1.50 +93N N1 C2 C7 116.713 2.39 +93N N1 C2 C3 121.197 1.50 +93N C7 C2 C3 122.091 1.50 +93N C2 C3 C4 119.244 1.50 +93N C2 C3 H3 120.224 1.50 +93N C4 C3 H3 120.531 1.50 +93N C3 C4 C5 119.373 1.50 +93N C3 C4 H4 120.236 1.50 +93N C5 C4 H4 120.392 1.50 +93N C4 C5 C6 117.418 1.50 +93N C4 C5 H5 121.053 1.50 +93N C6 C5 H5 121.530 1.50 +93N N1 C6 C5 124.761 1.50 +93N N1 C6 C18 115.222 1.50 +93N C5 C6 C18 120.017 1.50 +93N C2 C7 C12 121.216 1.50 +93N C2 C7 C8 119.747 2.12 +93N C12 C7 C8 119.037 1.50 +93N C7 C8 C9 121.921 1.50 +93N C7 C8 H8 118.969 1.50 +93N C9 C8 H8 119.110 1.50 +93N C8 C9 C10 118.386 1.50 +93N C8 C9 C20 120.525 1.79 +93N C10 C9 C20 121.089 1.50 +93N C9 C10 O13 117.654 3.00 +93N C9 C10 C11 118.739 1.50 +93N O13 C10 C11 123.607 2.58 +93N C10 C11 C12 120.202 1.50 +93N C10 C11 H11 119.900 1.50 +93N C12 C11 H11 119.898 1.50 +93N C7 C12 C11 121.716 1.50 +93N C7 C12 H12 119.333 1.50 +93N C11 C12 H12 118.952 1.50 +93N C10 O13 C14 118.109 2.33 +93N O13 C14 C15 106.865 1.50 +93N O13 C14 H14 109.949 1.50 +93N O13 C14 H14A 109.949 1.50 +93N C15 C14 H14 110.512 1.50 +93N C15 C14 H14A 110.512 1.50 +93N H14 C14 H14A 108.429 1.50 +93N C14 C15 C16 112.150 2.10 +93N C14 C15 H15 109.014 1.50 +93N C14 C15 H15A 109.014 1.50 +93N C16 C15 H15 109.251 1.50 +93N C16 C15 H15A 109.251 1.50 +93N H15 C15 H15A 107.727 1.50 +93N C15 C16 N17 113.103 3.00 +93N C15 C16 H16 109.159 1.50 +93N C15 C16 H16A 109.159 1.50 +93N N17 C16 H16 108.786 1.50 +93N N17 C16 H16A 108.786 1.50 +93N H16 C16 H16A 107.914 1.50 +93N C16 N17 C27 110.538 1.97 +93N C16 N17 C28 110.538 1.97 +93N C27 N17 C28 108.598 1.50 +93N C6 C18 N19 180.000 3.00 +93N C9 C20 F21 112.937 1.50 +93N C9 C20 F23 112.937 1.50 +93N C9 C20 F22 112.937 1.50 +93N F21 C20 F23 105.767 3.00 +93N F21 C20 F22 105.767 3.00 +93N F23 C20 F22 105.767 3.00 +93N N25 C24 C28 110.944 1.50 +93N N25 C24 H24 109.438 1.50 +93N N25 C24 H24A 109.438 1.50 +93N C28 C24 H24 109.518 1.50 +93N C28 C24 H24A 109.518 1.50 +93N H24 C24 H24A 108.210 1.50 +93N C24 N25 C29 110.681 1.50 +93N C24 N25 C26 109.327 1.83 +93N C29 N25 C26 110.681 1.50 +93N N25 C26 C27 110.944 1.50 +93N N25 C26 H26 109.438 1.50 +93N N25 C26 H26A 109.438 1.50 +93N C27 C26 H26 109.518 1.50 +93N C27 C26 H26A 109.518 1.50 +93N H26 C26 H26A 108.210 1.50 +93N N17 C27 C26 110.921 1.50 +93N N17 C27 H27 109.441 1.50 +93N N17 C27 H27A 109.441 1.50 +93N C26 C27 H27 109.518 1.50 +93N C26 C27 H27A 109.518 1.50 +93N H27 C27 H27A 108.210 1.50 +93N N17 C28 C24 110.921 1.50 +93N N17 C28 H28 109.441 1.50 +93N N17 C28 H28A 109.441 1.50 +93N C24 C28 H28 109.518 1.50 +93N C24 C28 H28A 109.518 1.50 +93N H28 C28 H28A 108.210 1.50 +93N N25 C29 H29 109.514 1.50 +93N N25 C29 H29A 109.514 1.50 +93N N25 C29 H29B 109.514 1.50 +93N H29 C29 H29A 109.444 1.72 +93N H29 C29 H29B 109.444 1.72 +93N H29A C29 H29B 109.444 1.72 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -250,33 +309,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -93N const_22 C7 C2 N1 C6 180.000 10.0 2 -93N const_40 C18 C6 N1 C2 180.000 10.0 2 -93N const_sp2_sp2_5 C10 C11 C12 C7 0.000 5.0 2 -93N sp3_sp3_37 C15 C14 O13 C10 180.000 10.0 3 -93N sp3_sp3_40 O13 C14 C15 C16 180.000 10.0 3 -93N sp3_sp3_49 C14 C15 C16 N17 180.000 10.0 3 -93N sp3_sp3_59 C15 C16 N17 C27 -60.000 10.0 3 -93N sp3_sp3_2 C26 C27 N17 C16 180.000 10.0 3 -93N sp3_sp3_65 C24 C28 N17 C16 -60.000 10.0 3 -93N const_23 N1 C2 C3 C4 0.000 10.0 2 -93N sp2_sp2_3 N1 C2 C7 C12 0.000 5.0 2 -93N sp3_sp3_23 C28 C24 N25 C29 60.000 10.0 3 -93N sp3_sp3_28 N25 C24 C28 N17 60.000 10.0 3 -93N sp3_sp3_17 C27 C26 N25 C29 180.000 10.0 3 -93N sp3_sp3_71 H29 C29 N25 C24 -60.000 10.0 3 -93N sp3_sp3_7 N25 C26 C27 N17 -60.000 10.0 3 -93N const_27 C2 C3 C4 C5 0.000 10.0 2 -93N const_31 C3 C4 C5 C6 0.000 10.0 2 -93N const_36 C4 C5 C6 C18 180.000 10.0 2 -93N other_tor_1 N19 C18 C6 N1 90.000 10.0 1 -93N const_sp2_sp2_2 C11 C12 C7 C2 180.000 5.0 2 -93N const_43 C2 C7 C8 C9 180.000 10.0 2 -93N const_18 C7 C8 C9 C20 180.000 10.0 2 -93N sp2_sp3_1 C8 C9 C20 F21 150.000 10.0 6 -93N const_16 O13 C10 C9 C20 0.000 10.0 2 -93N const_11 O13 C10 C11 C12 180.000 10.0 2 -93N sp2_sp2_5 C9 C10 O13 C14 180.000 5.0 2 +93N const_0 C7 C2 N1 C6 180.000 0.0 1 +93N const_1 C18 C6 N1 C2 180.000 0.0 1 +93N const_2 C10 C11 C12 C7 0.000 0.0 1 +93N sp2_sp3_1 C15 C14 O13 C10 180.000 20.0 3 +93N sp3_sp3_1 O13 C14 C15 C16 180.000 10.0 3 +93N sp3_sp3_2 C14 C15 C16 N17 180.000 10.0 3 +93N sp3_sp3_3 C15 C16 N17 C27 -60.000 10.0 3 +93N sp3_sp3_4 C26 C27 N17 C16 180.000 10.0 3 +93N sp3_sp3_5 C24 C28 N17 C16 -60.000 10.0 3 +93N const_3 N1 C2 C3 C4 0.000 0.0 1 +93N sp2_sp2_1 N1 C2 C7 C12 0.000 5.0 2 +93N sp3_sp3_6 C28 C24 N25 C29 60.000 10.0 3 +93N sp3_sp3_7 N25 C24 C28 N17 60.000 10.0 3 +93N sp3_sp3_8 C27 C26 N25 C29 180.000 10.0 3 +93N sp3_sp3_9 H29 C29 N25 C24 -60.000 10.0 3 +93N sp3_sp3_10 N25 C26 C27 N17 -60.000 10.0 3 +93N const_4 C2 C3 C4 C5 0.000 0.0 1 +93N const_5 C3 C4 C5 C6 0.000 0.0 1 +93N const_6 C4 C5 C6 C18 180.000 0.0 1 +93N const_7 C11 C12 C7 C2 180.000 0.0 1 +93N const_8 C2 C7 C8 C9 180.000 0.0 1 +93N const_9 C7 C8 C9 C20 180.000 0.0 1 +93N sp2_sp3_2 C8 C9 C20 F21 150.000 20.0 6 +93N const_10 O13 C10 C9 C20 0.000 0.0 1 +93N const_11 O13 C10 C11 C12 180.000 0.0 1 +93N sp2_sp2_2 C9 C10 O13 C14 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -285,56 +344,83 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -93N chir_1 N17 C27 C28 C16 both -93N chir_2 C20 F21 F23 F22 both -93N chir_3 N25 C24 C26 C29 both +93N chir_1 N17 C27 C28 C16 both +93N chir_2 C20 F21 F23 F22 both +93N chir_3 N25 C24 C26 C29 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -93N plan-1 C18 0.020 -93N plan-1 C2 0.020 -93N plan-1 C3 0.020 -93N plan-1 C4 0.020 -93N plan-1 C5 0.020 -93N plan-1 C6 0.020 -93N plan-1 C7 0.020 -93N plan-1 H3 0.020 -93N plan-1 H4 0.020 -93N plan-1 H5 0.020 -93N plan-1 N1 0.020 -93N plan-2 C10 0.020 -93N plan-2 C11 0.020 -93N plan-2 C12 0.020 -93N plan-2 C2 0.020 -93N plan-2 C20 0.020 -93N plan-2 C7 0.020 -93N plan-2 C8 0.020 -93N plan-2 C9 0.020 -93N plan-2 H11 0.020 -93N plan-2 H12 0.020 -93N plan-2 H8 0.020 -93N plan-2 O13 0.020 +93N plan-1 C18 0.020 +93N plan-1 C2 0.020 +93N plan-1 C3 0.020 +93N plan-1 C4 0.020 +93N plan-1 C5 0.020 +93N plan-1 C6 0.020 +93N plan-1 C7 0.020 +93N plan-1 H3 0.020 +93N plan-1 H4 0.020 +93N plan-1 H5 0.020 +93N plan-1 N1 0.020 +93N plan-2 C10 0.020 +93N plan-2 C11 0.020 +93N plan-2 C12 0.020 +93N plan-2 C2 0.020 +93N plan-2 C20 0.020 +93N plan-2 C7 0.020 +93N plan-2 C8 0.020 +93N plan-2 C9 0.020 +93N plan-2 H11 0.020 +93N plan-2 H12 0.020 +93N plan-2 H8 0.020 +93N plan-2 O13 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +93N ring-1 N1 YES +93N ring-1 C2 YES +93N ring-1 C3 YES +93N ring-1 C4 YES +93N ring-1 C5 YES +93N ring-1 C6 YES +93N ring-2 C7 YES +93N ring-2 C8 YES +93N ring-2 C9 YES +93N ring-2 C10 YES +93N ring-2 C11 YES +93N ring-2 C12 YES +93N ring-3 N17 NO +93N ring-3 C24 NO +93N ring-3 N25 NO +93N ring-3 C26 NO +93N ring-3 C27 NO +93N ring-3 C28 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -93N SMILES ACDLabs 12.01 N#Cc1nc(ccc1)c3ccc(OCCCN2CCN(CC2)C)c(c3)C(F)(F)F -93N SMILES_CANONICAL CACTVS 3.370 CN1CCN(CCCOc2ccc(cc2C(F)(F)F)c3cccc(n3)C#N)CC1 -93N SMILES CACTVS 3.370 CN1CCN(CCCOc2ccc(cc2C(F)(F)F)c3cccc(n3)C#N)CC1 -93N SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 CN1CCN(CC1)CCCOc2ccc(cc2C(F)(F)F)c3cccc(n3)C#N -93N SMILES "OpenEye OEToolkits" 1.7.0 CN1CCN(CC1)CCCOc2ccc(cc2C(F)(F)F)c3cccc(n3)C#N -93N InChI InChI 1.03 InChI=1S/C21H23F3N4O/c1-27-9-11-28(12-10-27)8-3-13-29-20-7-6-16(14-18(20)21(22,23)24)19-5-2-4-17(15-25)26-19/h2,4-7,14H,3,8-13H2,1H3 -93N InChIKey InChI 1.03 CWICZCHZPOSFKO-UHFFFAOYSA-N +93N SMILES ACDLabs 12.01 "N#Cc1nc(ccc1)c3ccc(OCCCN2CCN(CC2)C)c(c3)C(F)(F)F" +93N SMILES_CANONICAL CACTVS 3.370 "CN1CCN(CCCOc2ccc(cc2C(F)(F)F)c3cccc(n3)C#N)CC1" +93N SMILES CACTVS 3.370 "CN1CCN(CCCOc2ccc(cc2C(F)(F)F)c3cccc(n3)C#N)CC1" +93N SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN1CCN(CC1)CCCOc2ccc(cc2C(F)(F)F)c3cccc(n3)C#N" +93N SMILES "OpenEye OEToolkits" 1.7.0 "CN1CCN(CC1)CCCOc2ccc(cc2C(F)(F)F)c3cccc(n3)C#N" +93N InChI InChI 1.03 "InChI=1S/C21H23F3N4O/c1-27-9-11-28(12-10-27)8-3-13-29-20-7-6-16(14-18(20)21(22,23)24)19-5-2-4-17(15-25)26-19/h2,4-7,14H,3,8-13H2,1H3" +93N InChIKey InChI 1.03 CWICZCHZPOSFKO-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -93N acedrg 243 "dictionary generator" -93N acedrg_database 11 "data source" -93N rdkit 2017.03.2 "Chemoinformatics tool" -93N refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +93N acedrg 326 "dictionary generator" +93N acedrg_database 12 "data source" +93N rdkit 2023.03.3 "Chemoinformatics tool" +93N servalcat 0.4.120 'optimization tool' diff --git a/9/94Q.cif b/9/94Q.cif index 2085c2932..8d1db85a4 100644 --- a/9/94Q.cif +++ b/9/94Q.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,266 +7,390 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -94Q 94Q "~{S}-[2-[3-[[(2~{S})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 9-(3-but-3-ynyl-1,2-diazirin-3-yl)nonanethioate" NON-POLYMER 117 65 . -# +94Q 94Q "~{S}-[2-[3-[[(2~{S})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 9-(3-but-3-ynyl-1,2-diazirin-3-yl)nonanethioate" NON-POLYMER 117 65 . + data_comp_94Q -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -94Q C02 C CH1 0 -17.350 29.445 -4.203 -94Q C03 C CT 0 -18.357 30.532 -3.772 -94Q C04 C CH3 0 -17.823 31.932 -4.108 -94Q C05 C CH2 0 -18.642 30.483 -2.269 -94Q C11 C CH2 0 -21.601 29.708 0.311 -94Q C12 C CH1 0 -22.817 30.484 -0.131 -94Q C13 C CH1 0 -24.106 29.678 -0.208 -94Q C14 C CH1 0 -24.905 30.452 -1.260 -94Q C15 C CH1 0 -23.809 30.931 -2.213 -94Q C18 C CR15 0 -23.052 28.801 -3.352 -94Q C20 C CR56 0 -23.558 29.184 -5.385 -94Q C21 C CR56 0 -23.940 30.309 -4.674 -94Q C23 C CR16 0 -24.688 31.310 -6.502 -94Q C25 C CR6 0 -23.791 29.188 -6.778 -94Q C37 C CH3 0 -19.681 30.336 -4.524 -94Q C38 C C 0 -16.960 29.469 -5.679 -94Q C40 C CH2 0 -17.458 28.661 -7.958 -94Q C41 C CH2 0 -18.725 28.458 -8.772 -94Q C42 C C 0 -19.413 29.762 -9.121 -94Q C44 C CH2 0 -20.960 31.289 -7.960 -94Q C45 C CH2 0 -21.453 32.271 -8.997 -94Q C47 C C 0 -21.872 34.939 -7.480 -94Q C48 C CH2 0 -22.385 35.116 -6.079 -94Q C49 C CH2 0 -21.733 34.226 -5.067 -94Q C50 C CH2 0 -22.255 34.436 -3.656 -94Q C51 C CH2 0 -21.347 33.903 -2.574 -94Q C52 C CH2 0 -21.872 34.097 -1.173 -94Q C53 C CH2 0 -21.734 35.505 -0.649 -94Q C54 C CH2 0 -22.176 35.712 0.782 -94Q C55 C CH2 0 -22.489 37.157 1.148 -94Q C56 C CT 0 -21.271 38.046 1.239 -94Q C59 C CH2 0 -20.833 38.823 0.021 -94Q C60 C CH2 0 -21.609 40.125 -0.165 -94Q C61 C CSP 0 -21.169 40.869 -1.362 -94Q C62 C CSP 0 -20.825 41.509 -2.292 -94Q N17 N NR5 0 -23.609 30.056 -3.363 -94Q N19 N NRD5 0 -22.999 28.242 -4.535 -94Q N22 N NRD6 0 -24.516 31.415 -5.184 -94Q N24 N NRD6 0 -24.370 30.292 -7.317 -94Q N26 N NH2 0 -23.475 28.177 -7.581 -94Q N39 N NH1 0 -17.720 28.779 -6.526 -94Q N43 N NH1 0 -20.597 30.008 -8.547 -94Q N57 N N 0 -21.038 38.736 2.575 -94Q N58 N N 0 -20.205 37.704 2.268 -94Q O01 O OH1 0 -16.171 29.512 -3.398 -94Q O06 O O2 0 -19.182 29.172 -1.911 -94Q O08 O O2 0 -18.861 28.707 0.531 -94Q O10 O O2 0 -20.461 30.604 0.394 -94Q O16 O O2 0 -22.607 30.984 -1.476 -94Q O27 O OH1 0 -25.645 31.531 -0.727 -94Q O28 O O2 0 -24.755 29.654 1.068 -94Q O30 O OP -1 -26.438 28.610 2.609 -94Q O31 O O 0 -24.657 27.187 1.544 -94Q O32 O OP -1 -26.534 28.111 0.144 -94Q O33 O O 0 -18.022 31.058 0.884 -94Q O34 O OP -1 -19.508 29.926 2.634 -94Q O35 O O 0 -18.940 26.814 -1.121 -94Q O36 O OP -1 -16.915 28.374 -1.049 -94Q O63 O O 0 -21.072 35.680 -7.999 -94Q O64 O O 0 -18.895 30.555 -9.905 -94Q O65 O O 0 -15.975 30.119 -6.029 -94Q P07 P P 0 -18.391 28.187 -0.915 -94Q P09 P P 0 -19.154 30.137 1.199 -94Q P29 P P 0 -25.639 28.327 1.350 -94Q S46 S S2 0 -22.548 33.537 -8.308 -94Q H1 H H 0 -17.776 28.572 -4.028 -94Q H2 H H 0 -16.932 32.043 -3.735 -94Q H3 H H 0 -18.414 32.604 -3.726 -94Q H4 H H 0 -17.786 32.053 -5.072 -94Q H5 H H 0 -19.293 31.177 -2.040 -94Q H6 H H 0 -17.823 30.668 -1.770 -94Q H7 H H 0 -21.414 28.985 -0.337 -94Q H8 H H 0 -21.772 29.299 1.196 -94Q H9 H H 0 -22.942 31.242 0.479 -94Q H10 H H 0 -23.918 28.765 -0.527 -94Q H11 H H 0 -25.520 29.829 -1.732 -94Q H12 H H 0 -24.038 31.835 -2.528 -94Q H13 H H 0 -22.736 28.384 -2.568 -94Q H14 H H 0 -25.089 32.056 -6.921 -94Q H15 H H 0 -19.944 29.400 -4.483 -94Q H16 H H 0 -19.575 30.598 -5.455 -94Q H17 H H 0 -20.374 30.882 -4.116 -94Q H18 H H 0 -17.003 29.469 -8.276 -94Q H19 H H 0 -16.859 27.901 -8.110 -94Q H20 H H 0 -19.344 27.894 -8.277 -94Q H21 H H 0 -18.504 27.992 -9.597 -94Q H22 H H 0 -21.663 31.148 -7.290 -94Q H23 H H 0 -20.179 31.670 -7.504 -94Q H24 H H 0 -21.931 31.782 -9.696 -94Q H25 H H 0 -20.682 32.708 -9.412 -94Q H26 H H 0 -23.321 34.951 -6.081 -94Q H27 H H 0 -22.250 36.022 -5.826 -94Q H28 H H 0 -20.767 34.389 -5.074 -94Q H55 H H 0 -21.880 33.291 -5.322 -94Q H29 H H 0 -23.129 33.998 -3.575 -94Q H56 H H 0 -22.388 35.397 -3.509 -94Q H30 H H 0 -20.476 34.349 -2.648 -94Q H31 H H 0 -21.204 32.945 -2.727 -94Q H32 H H 0 -21.393 33.489 -0.570 -94Q H57 H H 0 -22.821 33.846 -1.155 -94Q H33 H H 0 -22.258 36.104 -1.222 -94Q H58 H H 0 -20.793 35.774 -0.721 -94Q H34 H H 0 -21.469 35.380 1.377 -94Q H35 H H 0 -22.979 35.170 0.938 -94Q H36 H H 0 -22.955 37.162 2.010 -94Q H37 H H 0 -23.104 37.524 0.478 -94Q H38 H H 0 -20.952 38.268 -0.778 -94Q H39 H H 0 -19.878 39.032 0.098 -94Q H40 H H 0 -21.487 40.694 0.628 -94Q H41 H H 0 -22.568 39.925 -0.247 -94Q H42 H H 0 -20.565 42.035 -3.041 -94Q H43 H H 0 -24.043 27.916 -8.197 -94Q H44 H H 0 -22.700 27.776 -7.491 -94Q H45 H H 0 -18.421 28.366 -6.211 -94Q H46 H H 0 -21.182 29.362 -8.530 -94Q H49 H H 0 -15.635 30.108 -3.678 -94Q H50 H H 0 -25.121 32.087 -0.357 +94Q C02 C1 C CH1 0 -20.141 28.459 -4.805 +94Q C03 C2 C CT 0 -19.449 29.725 -4.175 +94Q C04 C3 C CH3 0 -19.041 30.729 -5.282 +94Q C05 C4 C CH2 0 -18.161 29.376 -3.343 +94Q C11 C5 C CH2 0 -20.667 30.187 0.868 +94Q C12 C6 C CH1 0 -21.978 30.938 0.819 +94Q C13 C7 C CH1 0 -23.230 30.145 1.196 +94Q C14 C8 C CH1 0 -24.346 30.871 0.426 +94Q C15 C9 C CH1 0 -23.619 31.395 -0.821 +94Q C18 C10 C CR15 0 -23.763 29.282 -2.267 +94Q C20 C11 C CR56 0 -24.212 30.117 -4.168 +94Q C21 C12 C CR56 0 -24.112 31.184 -3.295 +94Q C23 C13 C CR16 0 -24.537 32.636 -4.901 +94Q C25 C14 C CR6 0 -24.504 30.405 -5.515 +94Q C37 C15 C CH3 0 -20.452 30.451 -3.246 +94Q C38 C16 C C 0 -19.402 27.763 -5.963 +94Q C40 C17 C CH2 0 -19.260 27.450 -8.422 +94Q C41 C18 C CH2 0 -19.432 28.383 -9.624 +94Q C42 C19 C C 0 -19.579 29.857 -9.301 +94Q C44 C20 C CH2 0 -21.188 31.635 -8.574 +94Q C45 C21 C CH2 0 -21.507 32.678 -9.614 +94Q C47 C22 C C 0 -20.643 34.945 -8.197 +94Q C48 C23 C CH2 0 -20.913 36.081 -7.234 +94Q C49 C24 C CH2 0 -20.271 35.858 -5.858 +94Q C50 C25 C CH2 0 -20.985 34.879 -4.904 +94Q C51 C26 C CH2 0 -20.163 34.337 -3.730 +94Q C52 C27 C CH2 0 -20.838 34.227 -2.360 +94Q C53 C28 C CH2 0 -20.649 35.409 -1.408 +94Q C54 C29 C CH2 0 -21.230 35.235 0.001 +94Q C55 C30 C CH2 0 -22.277 36.262 0.459 +94Q C56 C31 C CT 0 -21.758 37.642 0.815 +94Q C59 C32 C CH2 0 -21.867 38.776 -0.186 +94Q C60 C33 C CH2 0 -23.189 39.546 -0.109 +94Q C61 C34 C CSP 0 -23.288 40.566 -1.158 +94Q C62 C35 C CSP 0 -23.369 41.381 -2.004 +94Q N17 N1 N NH0 0 -23.829 30.639 -2.062 +94Q N19 N2 N N20 0 -23.993 28.919 -3.505 +94Q N22 N3 N N20 0 -24.267 32.482 -3.609 +94Q N24 N4 N N20 0 -24.662 31.707 -5.855 +94Q N26 N5 N NH2 0 -24.625 29.476 -6.461 +94Q N39 N6 N NH1 0 -19.905 27.922 -7.196 +94Q N43 N7 N NH1 0 -20.824 30.347 -9.155 +94Q N57 N8 N N20 0 -21.759 38.022 2.319 +94Q N58 N9 N N20 0 -20.631 37.756 1.874 +94Q O01 O1 O OH1 0 -20.384 27.462 -3.817 +94Q O06 O2 O O2 0 -18.436 28.472 -2.229 +94Q O08 O3 O O2 0 -18.069 29.032 0.123 +94Q O10 O4 O O2 0 -19.600 31.038 0.363 +94Q O16 O5 O O2 0 -22.224 31.379 -0.532 +94Q O27 O6 O OH1 0 -24.918 31.939 1.156 +94Q O28 O7 O O2 0 -23.403 30.192 2.611 +94Q O30 O8 O OP -1 -23.851 29.406 4.956 +94Q O31 O9 O O 0 -22.674 27.876 3.335 +94Q O32 O10 O OP -1 -25.130 28.391 3.036 +94Q O33 O11 O O 0 -17.202 31.359 -0.285 +94Q O34 O12 O OP -1 -17.800 30.591 2.061 +94Q O35 O13 O O 0 -17.415 26.767 -0.722 +94Q O36 O14 O OP -1 -16.047 28.818 -1.359 +94Q O63 O15 O O 0 -19.525 34.570 -8.480 +94Q O64 O16 O O 0 -18.566 30.549 -9.121 +94Q O65 O17 O O 0 -18.388 27.106 -5.708 +94Q P07 P1 P P 0 -17.372 28.211 -1.065 +94Q P09 P2 P P 0 -18.089 30.566 0.604 +94Q P29 P3 P P 0 -23.782 28.904 3.522 +94Q S46 S1 S S2 0 -22.119 34.190 -8.832 +94Q H1 H1 H H 0 -21.026 28.753 -5.141 +94Q H2 H2 H H 0 -18.342 30.343 -5.844 +94Q H3 H3 H H 0 -18.700 31.551 -4.880 +94Q H4 H4 H H 0 -19.814 30.944 -5.840 +94Q H5 H5 H H 0 -17.761 30.197 -2.991 +94Q H6 H6 H H 0 -17.501 28.955 -3.931 +94Q H7 H7 H H 0 -20.730 29.366 0.315 +94Q H8 H8 H H 0 -20.474 29.924 1.804 +94Q H9 H9 H H 0 -21.902 31.730 1.411 +94Q H10 H10 H H 0 -23.171 29.209 0.885 +94Q H11 H11 H H 0 -25.041 30.215 0.164 +94Q H12 H12 H H 0 -23.892 32.361 -0.971 +94Q H13 H13 H H 0 -23.580 28.668 -1.576 +94Q H14 H14 H H 0 -24.658 33.530 -5.187 +94Q H15 H15 H H 0 -20.035 31.243 -2.854 +94Q H16 H16 H H 0 -20.731 29.851 -2.527 +94Q H17 H17 H H 0 -21.241 30.724 -3.754 +94Q H18 H18 H H 0 -18.303 27.331 -8.258 +94Q H19 H19 H H 0 -19.629 26.573 -8.652 +94Q H20 H20 H H 0 -18.657 28.279 -10.207 +94Q H21 H21 H H 0 -20.212 28.096 -10.133 +94Q H22 H22 H H 0 -21.991 31.511 -7.985 +94Q H23 H23 H H 0 -20.436 31.968 -7.998 +94Q H24 H24 H H 0 -20.701 32.881 -10.137 +94Q H25 H25 H H 0 -22.191 32.331 -10.227 +94Q H26 H26 H H 0 -21.869 36.184 -7.130 +94Q H27 H27 H H 0 -20.550 36.887 -7.625 +94Q H28 H28 H H 0 -20.207 36.728 -5.407 +94Q H55 H55 H H 0 -19.351 35.542 -5.996 +94Q H29 H29 H H 0 -21.302 34.111 -5.430 +94Q H56 H56 H H 0 -21.783 35.330 -4.550 +94Q H30 H30 H H 0 -19.356 34.892 -3.631 +94Q H31 H31 H H 0 -19.850 33.441 -3.977 +94Q H32 H32 H H 0 -20.496 33.418 -1.919 +94Q H57 H57 H H 0 -21.803 34.091 -2.494 +94Q H33 H33 H H 0 -21.050 36.205 -1.821 +94Q H58 H58 H H 0 -19.687 35.584 -1.318 +94Q H34 H34 H H 0 -20.482 35.259 0.639 +94Q H35 H35 H H 0 -21.635 34.342 0.067 +94Q H36 H36 H H 0 -22.709 35.877 1.251 +94Q H37 H37 H H 0 -22.963 36.339 -0.240 +94Q H38 H38 H H 0 -21.765 38.418 -1.094 +94Q H39 H39 H H 0 -21.131 39.406 -0.032 +94Q H40 H40 H H 0 -23.266 39.977 0.766 +94Q H41 H41 H H 0 -23.937 38.921 -0.201 +94Q H42 H42 H H 0 -23.435 42.040 -2.690 +94Q H43 H43 H H 0 -25.425 29.211 -6.715 +94Q H44 H44 H H 0 -23.904 29.129 -6.828 +94Q H45 H45 H H 0 -20.701 28.281 -7.293 +94Q H46 H46 H H 0 -21.485 29.851 -9.446 +94Q H49 H49 H H 0 -21.215 27.438 -3.622 +94Q H50 H50 H H 0 -25.736 31.994 0.978 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +94Q C02 C(CC3)(CNO)(OH)(H) +94Q C03 C(CCHO)(CHHO)(CH3)2 +94Q C04 C(CC3)(H)3 +94Q C05 C(CC3)(OP)(H)2 +94Q C11 C(C[5]C[5]O[5]H)(OP)(H)2 +94Q C12 C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +94Q C13 C[5](C[5]C[5]HO)(C[5]O[5]CH)(OP)(H){1|H<1>,1|N<3>} +94Q C14 C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +94Q C15 C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +94Q C18 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +94Q C20 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +94Q C21 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +94Q C23 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +94Q C25 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +94Q C37 C(CC3)(H)3 +94Q C38 C(CCHO)(NCH)(O) +94Q C40 C(CCHH)(NCH)(H)2 +94Q C41 C(CHHN)(CNO)(H)2 +94Q C42 C(CCHH)(NCH)(O) +94Q C44 C(CHHS)(NCH)(H)2 +94Q C45 C(CHHN)(SC)(H)2 +94Q C47 C(CCHH)(SC)(O) +94Q C48 C(CCHH)(COS)(H)2 +94Q C49 C(CCHH)2(H)2 +94Q C50 C(CCHH)2(H)2 +94Q C51 C(CCHH)2(H)2 +94Q C52 C(CCHH)2(H)2 +94Q C53 C(CCHH)2(H)2 +94Q C54 C(CC[3]HH)(CCHH)(H)2 +94Q C55 C(C[3]N[3]2C)(CCHH)(H)2 +94Q C56 C[3](N[3]N[3])2(CCHH)2 +94Q C59 C(C[3]N[3]2C)(CCHH)(H)2 +94Q C60 C(CC[3]HH)(CC)(H)2 +94Q C61 C(CCHH)(CH) +94Q C62 C(CC)(H) +94Q N17 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +94Q N19 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +94Q N22 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +94Q N24 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +94Q N26 N(C[6a]C[5a,6a]N[6a])(H)2 +94Q N39 N(CCHH)(CCO)(H) +94Q N43 N(CCHH)(CCO)(H) +94Q N57 N[3](C[3]N[3]CC)(N[3]C[3]) +94Q N58 N[3](C[3]N[3]CC)(N[3]C[3]) +94Q O01 O(CCCH)(H) +94Q O06 O(CCHH)(PO3) +94Q O08 O(PO3)2 +94Q O10 O(CC[5]HH)(PO3) +94Q O16 O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +94Q O27 O(C[5]C[5]2H)(H) +94Q O28 O(C[5]C[5]2H)(PO3) +94Q O30 O(PO3) +94Q O31 O(PO3) +94Q O32 O(PO3) +94Q O33 O(PO3) +94Q O34 O(PO3) +94Q O35 O(PO3) +94Q O36 O(PO3) +94Q O63 O(CCS) +94Q O64 O(CCN) +94Q O65 O(CCN) +94Q P07 P(OC)(OP)(O)2 +94Q P09 P(OC)(OP)(O)2 +94Q P29 P(OC[5])(O)3 +94Q S46 S(CCHH)(CCO) +94Q H1 H(CCCO) +94Q H2 H(CCHH) +94Q H3 H(CCHH) +94Q H4 H(CCHH) +94Q H5 H(CCHO) +94Q H6 H(CCHO) +94Q H7 H(CC[5]HO) +94Q H8 H(CC[5]HO) +94Q H9 H(C[5]C[5]O[5]C) +94Q H10 H(C[5]C[5]2O) +94Q H11 H(C[5]C[5]2O) +94Q H12 H(C[5]N[5a]C[5]O[5]) +94Q H13 H(C[5a]N[5a]2) +94Q H14 H(C[6a]N[6a]2) +94Q H15 H(CCHH) +94Q H16 H(CCHH) +94Q H17 H(CCHH) +94Q H18 H(CCHN) +94Q H19 H(CCHN) +94Q H20 H(CCCH) +94Q H21 H(CCCH) +94Q H22 H(CCHN) +94Q H23 H(CCHN) +94Q H24 H(CCHS) +94Q H25 H(CCHS) +94Q H26 H(CCCH) +94Q H27 H(CCCH) +94Q H28 H(CCCH) +94Q H55 H(CCCH) +94Q H29 H(CCCH) +94Q H56 H(CCCH) +94Q H30 H(CCCH) +94Q H31 H(CCCH) +94Q H32 H(CCCH) +94Q H57 H(CCCH) +94Q H33 H(CCCH) +94Q H58 H(CCCH) +94Q H34 H(CCCH) +94Q H35 H(CCCH) +94Q H36 H(CC[3]CH) +94Q H37 H(CC[3]CH) +94Q H38 H(CC[3]CH) +94Q H39 H(CC[3]CH) +94Q H40 H(CCCH) +94Q H41 H(CCCH) +94Q H42 H(CC) +94Q H43 H(NC[6a]H) +94Q H44 H(NC[6a]H) +94Q H45 H(NCC) +94Q H46 H(NCC) +94Q H49 H(OC) +94Q H50 H(OC[5]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -94Q C45 S46 SINGLE n 1.809 0.0191 1.809 0.0191 -94Q C47 S46 SINGLE n 1.762 0.0200 1.762 0.0200 -94Q C44 C45 SINGLE n 1.510 0.0158 1.510 0.0158 -94Q C47 O63 DOUBLE n 1.207 0.0100 1.207 0.0100 -94Q C47 C48 SINGLE n 1.502 0.0151 1.502 0.0151 -94Q C48 C49 SINGLE n 1.497 0.0200 1.497 0.0200 -94Q C42 O64 DOUBLE n 1.229 0.0102 1.229 0.0102 -94Q C41 C42 SINGLE n 1.514 0.0100 1.514 0.0100 -94Q C40 C41 SINGLE n 1.513 0.0195 1.513 0.0195 -94Q C42 N43 SINGLE n 1.337 0.0118 1.337 0.0118 -94Q C44 N43 SINGLE n 1.455 0.0100 1.455 0.0100 -94Q C40 N39 SINGLE n 1.457 0.0100 1.457 0.0100 -94Q C49 C50 SINGLE n 1.519 0.0164 1.519 0.0164 -94Q C50 C51 SINGLE n 1.509 0.0200 1.509 0.0200 -94Q C25 N26 SINGLE n 1.330 0.0100 1.330 0.0100 -94Q C38 N39 SINGLE n 1.326 0.0100 1.326 0.0100 -94Q C25 N24 SINGLE y 1.354 0.0100 1.354 0.0100 -94Q C20 C25 DOUBLE y 1.408 0.0100 1.408 0.0100 -94Q C51 C52 SINGLE n 1.509 0.0200 1.509 0.0200 -94Q C23 N24 DOUBLE y 1.339 0.0100 1.339 0.0100 -94Q C38 O65 DOUBLE n 1.229 0.0102 1.229 0.0102 -94Q C02 C38 SINGLE n 1.519 0.0108 1.519 0.0108 -94Q C52 C53 SINGLE n 1.509 0.0200 1.509 0.0200 -94Q C53 C54 SINGLE n 1.509 0.0200 1.509 0.0200 -94Q C54 C55 SINGLE n 1.517 0.0200 1.517 0.0200 -94Q C55 C56 SINGLE n 1.509 0.0113 1.509 0.0113 -94Q C56 C59 SINGLE n 1.509 0.0113 1.509 0.0113 -94Q C59 C60 SINGLE n 1.526 0.0111 1.526 0.0111 -94Q C56 N58 SINGLE n 1.521 0.0200 1.521 0.0200 -94Q C56 N57 SINGLE n 1.521 0.0200 1.521 0.0200 -94Q C20 N19 SINGLE y 1.388 0.0100 1.388 0.0100 -94Q C20 C21 SINGLE y 1.381 0.0100 1.381 0.0100 -94Q C23 N22 SINGLE y 1.330 0.0100 1.330 0.0100 -94Q C02 C03 SINGLE n 1.532 0.0112 1.532 0.0112 -94Q C02 O01 SINGLE n 1.419 0.0162 1.419 0.0162 -94Q C61 C62 TRIPLE n 1.180 0.0167 1.180 0.0167 -94Q N57 N58 DOUBLE n 1.352 0.0200 1.352 0.0200 -94Q C18 N19 DOUBLE y 1.310 0.0100 1.310 0.0100 -94Q C03 C37 SINGLE n 1.531 0.0109 1.531 0.0109 -94Q C03 C04 SINGLE n 1.531 0.0109 1.531 0.0109 -94Q C60 C61 SINGLE n 1.477 0.0200 1.477 0.0200 -94Q C03 C05 SINGLE n 1.526 0.0108 1.526 0.0108 -94Q C21 N22 DOUBLE y 1.343 0.0100 1.343 0.0100 -94Q C21 N17 SINGLE y 1.374 0.0101 1.374 0.0101 -94Q C18 N17 SINGLE y 1.372 0.0100 1.372 0.0100 -94Q C15 N17 SINGLE n 1.458 0.0100 1.458 0.0100 -94Q C05 O06 SINGLE n 1.454 0.0165 1.454 0.0165 -94Q O06 P07 SINGLE n 1.604 0.0133 1.604 0.0133 -94Q O35 P07 DOUBLE n 1.493 0.0122 1.493 0.0122 -94Q C14 O27 SINGLE n 1.411 0.0100 1.411 0.0100 -94Q C14 C15 SINGLE n 1.525 0.0100 1.525 0.0100 -94Q C15 O16 SINGLE n 1.409 0.0100 1.409 0.0100 -94Q C13 C14 SINGLE n 1.529 0.0125 1.529 0.0125 -94Q O36 P07 SINGLE n 1.493 0.0122 1.493 0.0122 -94Q O08 P07 SINGLE n 1.604 0.0133 1.604 0.0133 -94Q C12 O16 SINGLE n 1.451 0.0100 1.451 0.0100 -94Q O08 P09 SINGLE n 1.604 0.0133 1.604 0.0133 -94Q C12 C13 SINGLE n 1.525 0.0133 1.525 0.0133 -94Q C13 O28 SINGLE n 1.425 0.0152 1.425 0.0152 -94Q C11 C12 SINGLE n 1.509 0.0100 1.509 0.0100 -94Q O31 P29 DOUBLE n 1.517 0.0192 1.517 0.0192 -94Q O28 P29 SINGLE n 1.614 0.0178 1.614 0.0178 -94Q C11 O10 SINGLE n 1.450 0.0166 1.450 0.0166 -94Q O10 P09 SINGLE n 1.604 0.0133 1.604 0.0133 -94Q O33 P09 DOUBLE n 1.493 0.0122 1.493 0.0122 -94Q O34 P09 SINGLE n 1.493 0.0122 1.493 0.0122 -94Q O32 P29 SINGLE n 1.517 0.0192 1.517 0.0192 -94Q O30 P29 SINGLE n 1.517 0.0192 1.517 0.0192 -94Q C02 H1 SINGLE n 1.089 0.0100 0.988 0.0129 -94Q C04 H2 SINGLE n 1.089 0.0100 0.973 0.0146 -94Q C04 H3 SINGLE n 1.089 0.0100 0.973 0.0146 -94Q C04 H4 SINGLE n 1.089 0.0100 0.973 0.0146 -94Q C05 H5 SINGLE n 1.089 0.0100 0.978 0.0102 -94Q C05 H6 SINGLE n 1.089 0.0100 0.978 0.0102 -94Q C11 H7 SINGLE n 1.089 0.0100 0.989 0.0200 -94Q C11 H8 SINGLE n 1.089 0.0100 0.989 0.0200 -94Q C12 H9 SINGLE n 1.089 0.0100 0.981 0.0200 -94Q C13 H10 SINGLE n 1.089 0.0100 0.985 0.0119 -94Q C14 H11 SINGLE n 1.089 0.0100 0.994 0.0200 -94Q C15 H12 SINGLE n 1.089 0.0100 0.984 0.0200 -94Q C18 H13 SINGLE n 1.082 0.0130 0.942 0.0170 -94Q C23 H14 SINGLE n 1.082 0.0130 0.945 0.0200 -94Q C37 H15 SINGLE n 1.089 0.0100 0.973 0.0146 -94Q C37 H16 SINGLE n 1.089 0.0100 0.973 0.0146 -94Q C37 H17 SINGLE n 1.089 0.0100 0.973 0.0146 -94Q C40 H18 SINGLE n 1.089 0.0100 0.980 0.0159 -94Q C40 H19 SINGLE n 1.089 0.0100 0.980 0.0159 -94Q C41 H20 SINGLE n 1.089 0.0100 0.973 0.0156 -94Q C41 H21 SINGLE n 1.089 0.0100 0.973 0.0156 -94Q C44 H22 SINGLE n 1.089 0.0100 0.981 0.0127 -94Q C44 H23 SINGLE n 1.089 0.0100 0.981 0.0127 -94Q C45 H24 SINGLE n 1.089 0.0100 0.978 0.0177 -94Q C45 H25 SINGLE n 1.089 0.0100 0.978 0.0177 -94Q C48 H26 SINGLE n 1.089 0.0100 0.950 0.0162 -94Q C48 H27 SINGLE n 1.089 0.0100 0.950 0.0162 -94Q C49 H28 SINGLE n 1.089 0.0100 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H38 109.257 1.50 -94Q C56 C59 H39 109.257 1.50 -94Q C60 C59 H38 108.910 1.50 -94Q C60 C59 H39 108.910 1.50 -94Q H38 C59 H39 107.717 1.63 -94Q C59 C60 C61 112.496 2.19 -94Q C59 C60 H40 109.556 1.50 -94Q C59 C60 H41 109.556 1.50 -94Q C61 C60 H40 109.115 1.50 -94Q C61 C60 H41 109.115 1.50 -94Q H40 C60 H41 107.947 1.50 -94Q C62 C61 C60 177.449 1.50 -94Q C61 C62 H42 179.884 1.50 -94Q C21 N17 C18 105.693 1.50 -94Q C21 N17 C15 127.459 1.80 -94Q C18 N17 C15 126.848 1.91 -94Q C20 N19 C18 104.739 1.50 -94Q C23 N22 C21 110.982 1.50 -94Q C25 N24 C23 118.521 1.50 -94Q C25 N26 H43 119.723 1.50 -94Q C25 N26 H44 119.723 1.50 -94Q H43 N26 H44 120.554 1.88 -94Q C40 N39 C38 122.964 1.80 -94Q C40 N39 H45 118.351 1.90 -94Q C38 N39 H45 118.685 1.94 -94Q C42 N43 C44 123.437 1.80 -94Q C42 N43 H46 117.862 2.10 -94Q C44 N43 H46 118.700 1.83 -94Q C56 N57 N58 120.000 3.00 -94Q C56 N58 N57 120.000 3.00 -94Q C02 O01 H49 108.894 3.00 -94Q C05 O06 P07 119.251 1.51 -94Q P07 O08 P09 132.542 3.00 -94Q C11 O10 P09 118.553 2.41 -94Q C15 O16 C12 109.903 1.50 -94Q C14 O27 H50 109.103 2.13 -94Q C13 O28 P29 109.471 3.00 -94Q O06 P07 O35 107.912 2.57 -94Q O06 P07 O36 107.912 2.57 -94Q O06 P07 O08 101.065 1.97 -94Q O35 P07 O36 118.411 2.35 -94Q O35 P07 O08 108.816 2.14 -94Q O36 P07 O08 108.816 2.14 -94Q O08 P09 O10 101.065 1.97 -94Q O08 P09 O33 108.816 2.14 -94Q O08 P09 O34 108.816 2.14 -94Q O10 P09 O33 109.410 1.50 -94Q O10 P09 O34 109.410 1.50 -94Q O33 P09 O34 118.411 2.35 -94Q O31 P29 O28 106.518 3.00 -94Q O31 P29 O32 112.139 1.52 -94Q O31 P29 O30 112.139 1.52 -94Q O28 P29 O32 106.518 3.00 -94Q O28 P29 O30 106.518 3.00 -94Q O32 P29 O30 112.139 1.52 -94Q C45 S46 C47 120.000 3.00 +94Q C38 C02 C03 111.339 3.00 +94Q C38 C02 O01 110.594 2.83 +94Q C38 C02 H1 108.654 1.51 +94Q C03 C02 O01 109.581 3.00 +94Q C03 C02 H1 107.435 1.50 +94Q O01 C02 H1 108.653 2.04 +94Q C02 C03 C37 109.335 2.52 +94Q C02 C03 C04 109.335 2.52 +94Q C02 C03 C05 110.837 3.00 +94Q C37 C03 C04 108.612 2.42 +94Q C37 C03 C05 109.045 3.00 +94Q C04 C03 C05 109.045 3.00 +94Q C03 C04 H2 109.460 1.50 +94Q C03 C04 H3 109.460 1.50 +94Q C03 C04 H4 109.460 1.50 +94Q H2 C04 H3 109.371 1.86 +94Q H2 C04 H4 109.371 1.86 +94Q H3 C04 H4 109.371 1.86 +94Q C03 C05 O06 109.394 3.00 +94Q C03 C05 H5 109.575 1.50 +94Q C03 C05 H6 109.575 1.50 +94Q O06 C05 H5 109.524 1.50 +94Q O06 C05 H6 109.524 1.50 +94Q H5 C05 H6 108.155 1.50 +94Q C12 C11 O10 109.454 1.61 +94Q C12 C11 H7 109.589 1.50 +94Q C12 C11 H8 109.589 1.50 +94Q O10 C11 H7 109.882 1.50 +94Q O10 C11 H8 109.882 1.50 +94Q H7 C11 H8 108.471 1.50 +94Q O16 C12 C13 105.543 1.50 +94Q O16 C12 C11 109.154 1.50 +94Q O16 C12 H9 109.120 1.50 +94Q C13 C12 C11 114.817 2.32 +94Q C13 C12 H9 109.150 1.50 +94Q C11 C12 H9 108.351 1.59 +94Q C14 C13 C12 102.511 1.50 +94Q C14 C13 O28 111.755 2.80 +94Q C14 C13 H10 110.368 2.92 +94Q C12 C13 O28 109.279 2.42 +94Q C12 C13 H10 110.726 2.46 +94Q O28 C13 H10 110.576 1.50 +94Q O27 C14 C15 110.814 3.00 +94Q O27 C14 C13 112.059 3.00 +94Q O27 C14 H11 110.904 1.50 +94Q C15 C14 C13 101.348 1.50 +94Q C15 C14 H11 110.342 1.91 +94Q C13 C14 H11 110.368 2.92 +94Q N17 C15 C14 113.380 2.77 +94Q N17 C15 O16 108.577 1.50 +94Q N17 C15 H12 109.411 1.50 +94Q C14 C15 O16 106.114 1.65 +94Q C14 C15 H12 109.222 1.50 +94Q O16 C15 H12 109.833 2.53 +94Q N19 C18 N17 113.692 1.50 +94Q N19 C18 H13 123.359 1.50 +94Q N17 C18 H13 122.949 1.50 +94Q C25 C20 N19 131.998 1.50 +94Q C25 C20 C21 117.356 1.50 +94Q N19 C20 C21 110.646 1.50 +94Q C20 C21 N22 126.355 1.50 +94Q C20 C21 N17 105.797 1.50 +94Q N22 C21 N17 127.848 1.50 +94Q N24 C23 N22 129.210 1.50 +94Q N24 C23 H14 115.363 1.50 +94Q N22 C23 H14 115.427 1.50 +94Q N26 C25 N24 118.852 1.50 +94Q N26 C25 C20 123.773 1.50 +94Q N24 C25 C20 117.375 1.50 +94Q C03 C37 H15 109.460 1.50 +94Q C03 C37 H16 109.460 1.50 +94Q C03 C37 H17 109.460 1.50 +94Q H15 C37 H16 109.371 1.86 +94Q H15 C37 H17 109.371 1.86 +94Q H16 C37 H17 109.371 1.86 +94Q N39 C38 O65 123.639 1.50 +94Q N39 C38 C02 116.391 1.50 +94Q O65 C38 C02 119.970 2.13 +94Q C41 C40 N39 112.270 1.50 +94Q C41 C40 H18 108.999 1.50 +94Q C41 C40 H19 108.999 1.50 +94Q N39 C40 H18 108.989 1.50 +94Q N39 C40 H19 108.989 1.50 +94Q H18 C40 H19 107.932 1.94 +94Q C42 C41 C40 112.591 3.00 +94Q C42 C41 H20 108.923 1.50 +94Q C42 C41 H21 108.923 1.50 +94Q C40 C41 H20 109.400 1.50 +94Q C40 C41 H21 109.400 1.50 +94Q H20 C41 H21 107.930 1.50 +94Q O64 C42 C41 121.082 1.50 +94Q O64 C42 N43 122.056 1.50 +94Q C41 C42 N43 116.862 2.82 +94Q C45 C44 N43 111.887 1.67 +94Q C45 C44 H22 109.083 1.50 +94Q C45 C44 H23 109.083 1.50 +94Q N43 C44 H22 109.233 1.50 +94Q N43 C44 H23 109.233 1.50 +94Q H22 C44 H23 108.024 1.50 +94Q S46 C45 C44 112.631 3.00 +94Q S46 C45 H24 108.878 1.50 +94Q S46 C45 H25 108.878 1.50 +94Q C44 C45 H24 109.027 1.50 +94Q C44 C45 H25 109.027 1.50 +94Q H24 C45 H25 107.789 1.50 +94Q S46 C47 O63 123.024 1.50 +94Q S46 C47 C48 113.494 1.50 +94Q O63 C47 C48 123.475 1.50 +94Q C47 C48 C49 111.865 1.88 +94Q C47 C48 H26 108.591 2.20 +94Q C47 C48 H27 108.591 2.20 +94Q C49 C48 H26 109.597 1.50 +94Q C49 C48 H27 109.597 1.50 +94Q H26 C48 H27 109.496 1.50 +94Q C48 C49 C50 113.296 3.00 +94Q C48 C49 H28 108.849 1.67 +94Q C48 C49 H55 108.849 1.67 +94Q C50 C49 H28 108.648 1.50 +94Q C50 C49 H55 108.648 1.50 +94Q H28 C49 H55 107.566 1.82 +94Q C49 C50 C51 114.444 3.00 +94Q C49 C50 H29 108.648 1.50 +94Q C49 C50 H56 108.648 1.50 +94Q C51 C50 H29 108.648 1.50 +94Q C51 C50 H56 108.648 1.50 +94Q H29 C50 H56 107.566 1.82 +94Q C50 C51 C52 114.444 3.00 +94Q C50 C51 H30 108.648 1.50 +94Q C50 C51 H31 108.648 1.50 +94Q C52 C51 H30 108.648 1.50 +94Q C52 C51 H31 108.648 1.50 +94Q H30 C51 H31 107.566 1.82 +94Q C51 C52 C53 114.444 3.00 +94Q C51 C52 H32 108.648 1.50 +94Q C51 C52 H57 108.648 1.50 +94Q C53 C52 H32 108.648 1.50 +94Q C53 C52 H57 108.648 1.50 +94Q H32 C52 H57 107.566 1.82 +94Q C52 C53 C54 114.760 1.50 +94Q C52 C53 H33 108.648 1.50 +94Q C52 C53 H58 108.648 1.50 +94Q C54 C53 H33 108.410 1.50 +94Q C54 C53 H58 108.410 1.50 +94Q H33 C53 H58 107.566 1.82 +94Q C53 C54 C55 114.273 2.11 +94Q C53 C54 H34 108.573 1.50 +94Q C53 C54 H35 108.573 1.50 +94Q C55 C54 H34 108.660 1.50 +94Q C55 C54 H35 108.660 1.50 +94Q H34 C54 H35 107.810 1.50 +94Q C54 C55 C56 112.591 3.00 +94Q C54 C55 H36 108.769 3.00 +94Q C54 C55 H37 108.769 3.00 +94Q C56 C55 H36 109.219 1.50 +94Q C56 C55 H37 109.219 1.50 +94Q H36 C55 H37 107.876 1.50 +94Q C55 C56 C59 114.336 3.00 +94Q C55 C56 N58 117.260 3.00 +94Q C55 C56 N57 117.260 3.00 +94Q C59 C56 N58 117.260 3.00 +94Q C59 C56 N57 117.260 3.00 +94Q N58 C56 N57 48.607 1.50 +94Q C56 C59 C60 112.591 3.00 +94Q C56 C59 H38 109.219 1.50 +94Q C56 C59 H39 109.219 1.50 +94Q C60 C59 H38 108.877 1.50 +94Q C60 C59 H39 108.877 1.50 +94Q H38 C59 H39 107.876 1.50 +94Q C59 C60 C61 112.407 3.00 +94Q C59 C60 H40 109.504 1.51 +94Q C59 C60 H41 109.504 1.51 +94Q C61 C60 H40 109.201 1.50 +94Q C61 C60 H41 109.201 1.50 +94Q H40 C60 H41 107.784 3.00 +94Q C62 C61 C60 180.000 3.00 +94Q C61 C62 H42 180.000 3.00 +94Q C21 N17 C18 105.958 1.50 +94Q C21 N17 C15 126.969 2.94 +94Q C18 N17 C15 127.072 3.00 +94Q C20 N19 C18 103.906 1.50 +94Q C23 N22 C21 111.101 1.50 +94Q C25 N24 C23 118.603 1.50 +94Q C25 N26 H43 119.818 3.00 +94Q C25 N26 H44 119.818 3.00 +94Q H43 N26 H44 120.363 3.00 +94Q C40 N39 C38 122.775 1.66 +94Q C40 N39 H45 118.270 3.00 +94Q C38 N39 H45 118.954 3.00 +94Q C42 N43 C44 123.453 3.00 +94Q C42 N43 H46 118.201 3.00 +94Q C44 N43 H46 118.345 1.64 +94Q C56 N57 N58 65.697 1.50 +94Q C56 N58 N57 65.697 1.50 +94Q C02 O01 H49 108.978 3.00 +94Q C05 O06 P07 119.008 2.40 +94Q P07 O08 P09 133.108 3.00 +94Q C11 O10 P09 116.362 1.50 +94Q C15 O16 C12 109.502 2.85 +94Q C14 O27 H50 109.217 3.00 +94Q C13 O28 P29 121.582 3.00 +94Q O06 P07 O35 108.662 3.00 +94Q O06 P07 O36 108.662 3.00 +94Q O06 P07 O08 100.260 3.00 +94Q O35 P07 O36 118.805 3.00 +94Q O35 P07 O08 109.053 3.00 +94Q O36 P07 O08 109.053 3.00 +94Q O08 P09 O10 100.137 3.00 +94Q O08 P09 O33 109.053 3.00 +94Q O08 P09 O34 109.053 3.00 +94Q O10 P09 O33 109.340 2.31 +94Q O10 P09 O34 109.340 2.31 +94Q O33 P09 O34 118.805 3.00 +94Q O31 P29 O28 106.327 3.00 +94Q O31 P29 O32 112.049 3.00 +94Q O31 P29 O30 112.049 3.00 +94Q O28 P29 O32 106.327 3.00 +94Q O28 P29 O30 106.327 3.00 +94Q O32 P29 O30 112.049 3.00 +94Q C45 S46 C47 101.222 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -504,63 +628,61 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -94Q sp3_sp3_136 C38 C02 C03 C37 180.000 10.0 3 -94Q sp2_sp3_30 N39 C38 C02 H1 -120.000 10.0 6 -94Q other_tor_1 C60 C61 C62 H42 180.000 10.0 1 -94Q const_sp2_sp2_5 C25 C20 C21 N22 0.000 5.0 2 -94Q const_16 N19 C20 C25 N26 0.000 10.0 2 -94Q const_sp2_sp2_4 C25 C20 N19 C18 180.000 5.0 2 -94Q const_sp2_sp2_9 C20 C21 N17 C18 0.000 5.0 2 -94Q const_23 C20 C21 N22 C23 0.000 10.0 2 -94Q const_21 N24 C23 N22 C21 0.000 10.0 2 -94Q const_19 N22 C23 N24 C25 0.000 10.0 2 -94Q const_18 N26 C25 N24 C23 180.000 10.0 2 -94Q sp2_sp2_12 C02 C38 N39 C40 180.000 5.0 2 -94Q sp3_sp3_73 C50 C51 C52 C53 180.000 10.0 3 -94Q sp3_sp3_48 N39 C40 C41 H21 60.000 10.0 3 -94Q sp2_sp3_25 H45 N39 C40 H18 180.000 10.0 6 -94Q sp2_sp3_13 N43 C42 C41 H20 180.000 10.0 6 -94Q sp2_sp3_16 C42 N43 C44 H22 0.000 10.0 6 -94Q sp3_sp3_30 N43 C44 C45 H25 60.000 10.0 3 -94Q sp2_sp3_19 H46 N43 C44 H22 180.000 10.0 6 -94Q sp3_sp3_154 C04 C03 C37 H15 -60.000 10.0 3 -94Q sp3_sp3_160 C05 C03 C04 H2 60.000 10.0 3 -94Q sp3_sp3_172 C37 C03 C05 O06 60.000 10.0 3 -94Q sp3_sp3_27 H25 C45 S46 C47 60.000 10.0 3 -94Q sp2_sp3_7 O63 C47 C48 H26 180.000 10.0 6 -94Q sp3_sp3_28 N43 C44 C45 S46 180.000 10.0 3 -94Q sp3_sp3_39 C47 C48 C49 H55 60.000 10.0 3 -94Q sp3_sp3_57 C48 C49 C50 H56 60.000 10.0 3 -94Q sp3_sp3_66 C49 C50 C51 H31 60.000 10.0 3 -94Q sp3_sp3_75 C50 C51 C52 H57 60.000 10.0 3 -94Q sp3_sp3_84 C51 C52 C53 H58 60.000 10.0 3 -94Q sp3_sp3_93 C52 C53 C54 H35 60.000 10.0 3 -94Q sp3_sp3_102 C53 C54 C55 H37 60.000 10.0 3 -94Q sp3_sp3_113 H36 C55 C56 N57 180.000 10.0 3 -94Q sp3_sp3_126 C55 C56 C59 H39 180.000 10.0 3 -94Q sp3_sp3_138 C38 C02 C03 C04 60.000 10.0 3 -94Q sp3_sp3_25 C44 C45 S46 C47 180.000 10.0 3 -94Q sp3_sp3_129 C56 C59 C60 H41 60.000 10.0 3 -94Q sp3_sp3_169 C02 C03 C05 O06 180.000 10.0 3 -94Q sp3_sp3_150 C05 C03 C37 H17 60.000 10.0 3 -94Q sp3_sp3_181 C05 O06 P07 O08 180.000 10.0 3 -94Q sp3_sp3_186 H11 C14 O27 H50 -60.000 10.0 3 -94Q sp3_sp3_191 P07 O08 P09 O10 -60.000 10.0 3 -94Q sp3_sp3_194 O16 C12 C13 O28 -60.000 10.0 3 -94Q sp3_sp3_220 C11 O10 P09 O08 180.000 10.0 3 -94Q sp3_sp3_220 C11 O10 P09 O08 180.000 10.0 3 -94Q sp3_sp3_208 H7 C11 C12 O16 60.000 10.0 3 -94Q sp3_sp3_219 H8 C11 O10 P09 -60.000 10.0 3 -94Q sp3_sp3_2 C11 C12 O16 C15 -60.000 10.0 3 -94Q sp3_sp3_200 H9 C12 C13 O28 60.000 10.0 3 -94Q sp3_sp3_205 O10 C11 C12 O16 180.000 10.0 3 -94Q sp3_sp3_20 O28 C13 C14 O27 -60.000 10.0 3 -94Q sp3_sp3_187 P09 O08 P07 O36 180.000 10.0 3 -94Q sp3_sp3_11 O27 C14 C15 N17 60.000 10.0 3 -94Q sp2_sp3_40 C18 N17 C15 C14 -30.000 10.0 6 -94Q sp3_sp3_5 N17 C15 O16 C12 180.000 10.0 3 -94Q const_28 H13 C18 N17 C15 0.000 10.0 2 -94Q const_sp2_sp2_1 N17 C18 N19 C20 0.000 5.0 2 +94Q sp3_sp3_1 C38 C02 C03 C37 180.000 10.0 3 +94Q sp2_sp3_1 N39 C38 C02 C03 0.000 20.0 6 +94Q const_0 C25 C20 C21 N22 0.000 0.0 1 +94Q const_1 N19 C20 C25 N26 0.000 0.0 1 +94Q const_2 C25 C20 N19 C18 180.000 0.0 1 +94Q const_3 C20 C21 N17 C18 0.000 0.0 1 +94Q const_4 C20 C21 N22 C23 0.000 0.0 1 +94Q const_5 N24 C23 N22 C21 0.000 0.0 1 +94Q const_6 N22 C23 N24 C25 0.000 0.0 1 +94Q const_7 N26 C25 N24 C23 180.000 0.0 1 +94Q sp2_sp2_1 C02 C38 N39 C40 180.000 5.0 2 +94Q sp2_sp2_2 O65 C38 N39 C40 0.000 5.0 2 +94Q sp3_sp3_2 N39 C40 C41 C42 180.000 10.0 3 +94Q sp2_sp3_2 C38 N39 C40 C41 120.000 20.0 6 +94Q sp2_sp3_3 O64 C42 C41 C40 120.000 20.0 6 +94Q sp2_sp2_3 O64 C42 N43 C44 0.000 5.0 2 +94Q sp3_sp3_3 N43 C44 C45 S46 180.000 10.0 3 +94Q sp2_sp3_4 C42 N43 C44 C45 120.000 20.0 6 +94Q sp3_sp3_4 C04 C03 C37 H15 -60.000 10.0 3 +94Q sp3_sp3_5 C05 C03 C04 H2 60.000 10.0 3 +94Q sp3_sp3_6 C02 C03 C05 O06 180.000 10.0 3 +94Q sp2_sp3_5 C44 C45 S46 C47 180.000 20.0 3 +94Q sp2_sp3_6 S46 C47 C48 C49 120.000 20.0 6 +94Q sp2_sp2_4 O63 C47 S46 C45 180.000 5.0 2 +94Q sp3_sp3_7 C47 C48 C49 C50 180.000 10.0 3 +94Q sp3_sp3_8 C48 C49 C50 C51 180.000 10.0 3 +94Q sp3_sp3_9 C49 C50 C51 C52 180.000 10.0 3 +94Q sp3_sp3_10 C50 C51 C52 C53 180.000 10.0 3 +94Q sp3_sp3_11 C51 C52 C53 C54 180.000 10.0 3 +94Q sp3_sp3_12 C52 C53 C54 C55 180.000 10.0 3 +94Q sp3_sp3_13 C53 C54 C55 H37 60.000 10.0 3 +94Q sp3_sp3_14 C54 C55 C56 C59 60.000 10.0 3 +94Q sp3_sp3_15 C55 C56 C59 C60 -60.000 10.0 3 +94Q sp3_sp3_16 C38 C02 C03 C04 60.000 10.0 3 +94Q sp2_sp3_7 C44 C45 S46 C47 180.000 20.0 3 +94Q sp3_sp3_17 C56 C59 C60 H41 60.000 10.0 3 +94Q sp3_sp3_18 C03 C05 O06 P07 180.000 10.0 3 +94Q sp3_sp3_19 C05 O06 P07 O35 60.000 10.0 3 +94Q sp3_sp3_20 P09 O08 P07 O06 -60.000 10.0 3 +94Q sp3_sp3_21 P07 O08 P09 O10 -60.000 10.0 3 +94Q sp3_sp3_22 C11 O10 P09 O08 180.000 10.0 3 +94Q sp3_sp3_23 C11 O10 P09 O08 180.000 10.0 3 +94Q sp3_sp3_24 H7 C11 C12 O16 60.000 10.0 3 +94Q sp3_sp3_25 H8 C11 O10 P09 -60.000 10.0 3 +94Q sp3_sp3_26 C11 C12 O16 C15 -60.000 10.0 3 +94Q sp3_sp3_27 C11 C12 C13 O28 180.000 10.0 3 +94Q sp3_sp3_28 O10 C11 C12 O16 180.000 10.0 3 +94Q sp3_sp3_29 O28 C13 C14 O27 -60.000 10.0 3 +94Q sp3_sp3_30 P09 O08 P07 O36 180.000 10.0 3 +94Q sp3_sp3_31 O27 C14 C15 N17 60.000 10.0 3 +94Q sp2_sp3_8 C18 N17 C15 C14 -30.000 20.0 6 +94Q sp3_sp3_32 N17 C15 O16 C12 180.000 10.0 3 +94Q const_8 H13 C18 N17 C15 0.000 0.0 1 +94Q const_9 N17 C18 N19 C20 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -569,76 +691,110 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -94Q chir_1 C02 O01 C38 C03 positive -94Q chir_2 C03 C02 C05 C37 both -94Q chir_3 C12 O16 C13 C11 negative -94Q chir_4 C13 O28 C12 C14 positive -94Q chir_5 C14 O27 C15 C13 negative -94Q chir_6 C15 O16 N17 C14 negative -94Q chir_7 C56 N58 N57 C59 both -94Q chir_8 P07 O08 O06 O36 both -94Q chir_9 P09 O08 O10 O34 both -94Q chir_10 P29 O28 O32 O30 both +94Q chir_1 C02 O01 C38 C03 positive +94Q chir_2 C12 O16 C13 C11 negative +94Q chir_3 C13 O28 C12 C14 positive +94Q chir_4 C14 O27 C15 C13 negative +94Q chir_5 C15 O16 N17 C14 negative +94Q chir_6 P07 O08 O06 O36 both +94Q chir_7 P09 O08 O10 O34 both +94Q chir_8 C03 C02 C05 C37 both +94Q chir_9 C56 N58 N57 C59 both +94Q chir_10 P29 O28 O32 O30 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -94Q plan-1 C15 0.020 -94Q plan-1 C18 0.020 -94Q plan-1 C20 0.020 -94Q plan-1 C21 0.020 -94Q plan-1 C23 0.020 -94Q plan-1 C25 0.020 -94Q plan-1 H13 0.020 -94Q plan-1 H14 0.020 -94Q plan-1 N17 0.020 -94Q plan-1 N19 0.020 -94Q plan-1 N22 0.020 -94Q plan-1 N24 0.020 -94Q plan-1 N26 0.020 -94Q plan-2 C02 0.020 -94Q plan-2 C38 0.020 -94Q plan-2 N39 0.020 -94Q plan-2 O65 0.020 -94Q plan-3 C41 0.020 -94Q plan-3 C42 0.020 -94Q plan-3 N43 0.020 -94Q plan-3 O64 0.020 -94Q plan-4 C47 0.020 -94Q plan-4 C48 0.020 -94Q plan-4 O63 0.020 -94Q plan-4 S46 0.020 -94Q plan-5 C25 0.020 -94Q plan-5 H43 0.020 -94Q plan-5 H44 0.020 -94Q plan-5 N26 0.020 -94Q plan-6 C38 0.020 -94Q plan-6 C40 0.020 -94Q plan-6 H45 0.020 -94Q plan-6 N39 0.020 -94Q plan-7 C42 0.020 -94Q plan-7 C44 0.020 -94Q plan-7 H46 0.020 -94Q plan-7 N43 0.020 +94Q plan-1 C20 0.020 +94Q plan-1 C21 0.020 +94Q plan-1 C23 0.020 +94Q plan-1 C25 0.020 +94Q plan-1 H14 0.020 +94Q plan-1 N17 0.020 +94Q plan-1 N19 0.020 +94Q plan-1 N22 0.020 +94Q plan-1 N24 0.020 +94Q plan-1 N26 0.020 +94Q plan-2 C15 0.020 +94Q plan-2 C18 0.020 +94Q plan-2 C20 0.020 +94Q plan-2 C21 0.020 +94Q plan-2 C25 0.020 +94Q plan-2 H13 0.020 +94Q plan-2 N17 0.020 +94Q plan-2 N19 0.020 +94Q plan-2 N22 0.020 +94Q plan-3 C02 0.020 +94Q plan-3 C38 0.020 +94Q plan-3 N39 0.020 +94Q plan-3 O65 0.020 +94Q plan-4 C41 0.020 +94Q plan-4 C42 0.020 +94Q plan-4 N43 0.020 +94Q plan-4 O64 0.020 +94Q plan-5 C47 0.020 +94Q plan-5 C48 0.020 +94Q plan-5 O63 0.020 +94Q plan-5 S46 0.020 +94Q plan-6 C25 0.020 +94Q plan-6 H43 0.020 +94Q plan-6 H44 0.020 +94Q plan-6 N26 0.020 +94Q plan-7 C38 0.020 +94Q plan-7 C40 0.020 +94Q plan-7 H45 0.020 +94Q plan-7 N39 0.020 +94Q plan-8 C42 0.020 +94Q plan-8 C44 0.020 +94Q plan-8 H46 0.020 +94Q plan-8 N43 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +94Q ring-1 C20 YES +94Q ring-1 C21 YES +94Q ring-1 C23 YES +94Q ring-1 C25 YES +94Q ring-1 N22 YES +94Q ring-1 N24 YES +94Q ring-2 C18 YES +94Q ring-2 C20 YES +94Q ring-2 C21 YES +94Q ring-2 N17 YES +94Q ring-2 N19 YES +94Q ring-3 C56 NO +94Q ring-3 N57 NO +94Q ring-3 N58 NO +94Q ring-4 C12 NO +94Q ring-4 C13 NO +94Q ring-4 C14 NO +94Q ring-4 C15 NO +94Q ring-4 O16 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -94Q InChI InChI 1.03 InChI=1S/C35H56N9O17P3S/c1-4-5-14-35(42-43-35)15-11-9-7-6-8-10-12-25(46)65-18-17-37-24(45)13-16-38-32(49)29(48)34(2,3)20-58-64(55,56)61-63(53,54)57-19-23-28(60-62(50,51)52)27(47)33(59-23)44-22-41-26-30(36)39-21-40-31(26)44/h1,21-23,27-29,33,47-48H,5-20H2,2-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/t23-,27-,28-,29-,33-/m1/s1 -94Q InChIKey InChI 1.03 MSSDNISEPWMHOQ-CUJMRACVSA-N -94Q SMILES_CANONICAL CACTVS 3.385 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC4(CCC#C)N=N4 -94Q SMILES CACTVS 3.385 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC4(CCC#C)N=N4 -94Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC4(N=N4)CCC#C)O -94Q SMILES "OpenEye OEToolkits" 2.0.6 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC4(N=N4)CCC#C)O +94Q InChI InChI 1.03 "InChI=1S/C35H56N9O17P3S/c1-4-5-14-35(42-43-35)15-11-9-7-6-8-10-12-25(46)65-18-17-37-24(45)13-16-38-32(49)29(48)34(2,3)20-58-64(55,56)61-63(53,54)57-19-23-28(60-62(50,51)52)27(47)33(59-23)44-22-41-26-30(36)39-21-40-31(26)44/h1,21-23,27-29,33,47-48H,5-20H2,2-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/t23-,27-,28-,29-,33-/m1/s1" +94Q InChIKey InChI 1.03 MSSDNISEPWMHOQ-CUJMRACVSA-N +94Q SMILES_CANONICAL CACTVS 3.385 "CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC4(CCC#C)N=N4" +94Q SMILES CACTVS 3.385 "CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC4(CCC#C)N=N4" +94Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC4(N=N4)CCC#C)O" +94Q SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC4(N=N4)CCC#C)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -94Q acedrg 243 "dictionary generator" -94Q acedrg_database 11 "data source" -94Q rdkit 2017.03.2 "Chemoinformatics tool" -94Q refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +94Q acedrg 326 "dictionary generator" +94Q acedrg_database 12 "data source" +94Q rdkit 2023.03.3 "Chemoinformatics tool" +94Q servalcat 0.4.120 'optimization tool' diff --git a/9/954.cif b/9/954.cif index eaa3dffce..542b40599 100644 --- a/9/954.cif +++ b/9/954.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,128 +7,183 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -954 954 5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylsulfanyl)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile NON-POLYMER 48 29 . -# +954 954 "5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylsulfanyl)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile" NON-POLYMER 48 29 . + data_comp_954 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -954 F F F 0 13.995 9.721 21.686 -954 C15 C CR6 0 15.320 9.951 21.792 -954 C13 C CR6 0 16.231 9.240 21.028 -954 C14 C CH3 0 15.812 8.185 20.047 -954 N5 N NRD6 0 17.551 9.479 21.143 -954 C16 C CR6 0 15.788 10.922 22.686 -954 S1 S S2 0 14.677 11.867 23.693 -954 C17 C CH3 0 14.039 13.450 23.094 -954 N6 N NRD6 0 17.099 11.173 22.814 -954 C12 C CR6 0 17.950 10.438 22.033 -954 N4 N NR5 0 19.334 10.688 22.150 -954 C10 C CH2 0 19.944 11.514 23.204 -954 C9 C CH1 0 21.310 11.863 22.609 -954 O O O 0 22.629 13.435 23.836 -954 N3 N NR6 0 22.973 11.239 24.326 -954 N2 N NH2 1 23.211 8.880 24.861 -954 N1 N NR6 0 22.106 9.584 22.855 -954 C11 C CH2 0 20.339 10.152 21.217 -954 C5 C CT 0 21.686 10.556 21.842 -954 C C CR5 0 22.742 10.787 20.812 -954 C1 C CR15 0 22.805 11.779 19.875 -954 C2 C CR15 0 23.972 11.670 19.050 -954 C3 C CR5 0 24.756 10.577 19.396 -954 S S S2 0 24.059 9.763 20.666 -954 C4 C CSP 0 25.981 10.115 18.835 -954 N N NSP 0 26.985 9.756 18.406 -954 C8 C CR6 0 22.353 12.264 23.612 -954 C7 C CH3 0 23.864 11.638 25.449 -954 C6 C CR6 0 22.764 9.919 24.027 -954 H1 H H 0 15.084 7.662 20.420 -954 H2 H H 0 16.562 7.597 19.855 -954 H3 H H 0 15.516 8.605 19.223 -954 H4 H H 0 13.560 13.308 22.262 -954 H5 H H 0 14.780 14.058 22.945 -954 H6 H H 0 13.438 13.825 23.757 -954 H7 H H 0 19.417 12.322 23.375 -954 H8 H H 0 20.035 11.010 24.039 -954 H9 H H 0 21.169 12.598 21.956 -954 H10 H H 0 22.938 8.840 25.695 -954 H19 H H 0 23.762 8.272 24.547 -954 H11 H H 0 21.932 8.742 22.695 -954 H12 H H 0 20.238 10.547 20.325 -954 H13 H H 0 20.272 9.177 21.143 -954 H14 H H 0 22.161 12.460 19.784 -954 H15 H H 0 24.187 12.267 18.351 -954 H16 H H 0 24.223 10.857 25.893 -954 H17 H H 0 23.359 12.164 26.089 -954 H18 H H 0 24.597 12.172 25.104 +954 F F1 F F 0 13.966 9.747 21.814 +954 C15 C1 C CR6 0 15.295 9.992 21.885 +954 C13 C2 C CR6 0 16.204 9.304 21.103 +954 C14 C3 C CH3 0 15.779 8.246 20.129 +954 N5 N1 N N20 0 17.522 9.568 21.184 +954 C16 C4 C CR6 0 15.772 10.961 22.761 +954 S1 S1 S S2 0 14.571 11.803 23.731 +954 C17 C5 C CH3 0 15.537 12.976 24.690 +954 N6 N2 N N20 0 17.078 11.218 22.846 +954 C12 C6 C CR6 0 17.919 10.511 22.060 +954 N4 N3 N NH0 0 19.321 10.793 22.146 +954 C10 C7 C CH2 0 19.918 11.731 23.104 +954 C9 C8 C CH1 0 21.348 11.916 22.576 +954 O O1 O O 0 22.645 13.436 23.824 +954 N3 N4 N NH0 0 22.909 11.257 24.424 +954 N2 N5 N NH2 1 23.127 8.792 24.831 +954 N1 N6 N NH1 0 22.179 9.601 22.845 +954 C11 C9 C CH2 0 20.332 10.167 21.284 +954 C5 C10 C CT 0 21.712 10.581 21.844 +954 C C11 C CR5 0 22.771 10.766 20.792 +954 C1 C12 C CR15 0 22.734 11.574 19.658 +954 C2 C13 C CR15 0 23.917 11.521 18.861 +954 C3 C14 C CR5 0 24.881 10.680 19.361 +954 S S2 S S2 0 24.293 9.968 20.822 +954 C4 C15 C CSP 0 26.170 10.390 18.829 +954 N N7 N NSP 0 27.206 10.157 18.402 +954 C8 C16 C CR6 0 22.353 12.266 23.641 +954 C7 C17 C CH3 0 23.698 11.675 25.605 +954 C6 C18 C CR6 0 22.739 9.850 24.067 +954 H1 H1 H H 0 15.039 7.741 20.499 +954 H2 H2 H H 0 16.520 7.645 19.956 +954 H3 H3 H H 0 15.501 8.663 19.299 +954 H4 H4 H H 0 16.174 12.495 25.241 +954 H5 H5 H H 0 14.944 13.494 25.257 +954 H6 H6 H H 0 16.012 13.570 24.089 +954 H7 H7 H H 0 19.919 11.354 24.009 +954 H8 H8 H H 0 19.433 12.582 23.113 +954 H9 H9 H H 0 21.325 12.636 21.901 +954 H10 H10 H H 0 23.465 8.872 25.625 +954 H19 H19 H H 0 23.038 7.984 24.519 +954 H11 H11 H H 0 22.113 8.757 22.610 +954 H12 H12 H H 0 20.246 9.191 21.299 +954 H13 H13 H H 0 20.232 10.473 20.359 +954 H14 H14 H H 0 21.986 12.106 19.442 +954 H15 H15 H H 0 24.032 12.015 18.064 +954 H16 H16 H H 0 23.792 10.940 26.222 +954 H17 H17 H H 0 23.248 12.406 26.060 +954 H18 H18 H H 0 24.578 11.968 25.317 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +954 F F(C[6a]C[6a]2) +954 C15 C[6a](C[6a]N[6a]C)(C[6a]N[6a]S)(F){1|C<3>} +954 C13 C[6a](C[6a]C[6a]F)(N[6a]C[6a])(CH3){1|N<2>,1|N<3>,1|S<2>} +954 C14 C(C[6a]C[6a]N[6a])(H)3 +954 N5 N[6a](C[6a]N[6a]N[5])(C[6a]C[6a]C){1|C<3>,1|F<1>,2|C<4>} +954 C16 C[6a](C[6a]C[6a]F)(N[6a]C[6a])(SC){1|C<4>,1|N<2>,1|N<3>} +954 S1 S(C[6a]C[6a]N[6a])(CH3) +954 C17 C(SC[6a])(H)3 +954 N6 N[6a](C[6a]N[6a]N[5])(C[6a]C[6a]S){1|C<3>,1|F<1>,2|C<4>} +954 C12 C[6a](N[6a]C[6a])2(N[5]C[5]2){1|C<3>,1|S<2>,3|C<4>,4|H<1>} +954 N4 N[5](C[5]C[5,6]HH)2(C[6a]N[6a]2){1|H<1>,1|N<3>,4|C<3>} +954 C10 C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(H)2{1|C<3>,1|O<1>,2|H<1>,2|N<2>,2|N<3>} +954 C9 C[5,6](C[5,6]C[5a]C[5]N[6])(C[5]N[5]HH)(C[6]N[6]O)(H){1|C<4>,1|S<2>,3|C<3>,3|H<1>} +954 O O(C[6]C[5,6]N[6]) +954 N3 N[6](C[6]C[5,6]O)(C[6]N[6]N)(CH3){2|C<4>,2|H<1>} +954 N2 N(C[6]N[6]2)(H)2 +954 N1 N[6](C[5,6]C[5,6]C[5a]C[5])(C[6]N[6]N)(H){1|N<3>,1|S<2>,2|C<3>,2|C<4>,3|H<1>} +954 C11 C[5](C[5,6]C[5,6]C[5a]N[6])(N[5]C[6a]C[5])(H)2{1|S<2>,2|N<2>,3|C<3>,4|H<1>} +954 C5 C[5,6](C[5,6]C[5]C[6]H)(C[5a]C[5a]S[5a])(C[5]N[5]HH)(N[6]C[6]H){1|O<1>,2|N<3>,3|C<3>,3|H<1>} +954 C C[5a](C[5,6]C[5,6]C[5]N[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<2>,1|C<4>,1|N<3>,2|C<3>,5|H<1>} +954 C1 C[5a](C[5a]C[5,6]S[5a])(C[5a]C[5a]H)(H){1|C<2>,1|N<3>,2|C<4>} +954 C2 C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>} +954 C3 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN){1|C<4>,1|H<1>} +954 S S[5a](C[5a]C[5,6]C[5a])(C[5a]C[5a]C){1|N<3>,2|C<4>,2|H<1>} +954 C4 C(C[5a]C[5a]S[5a])(N) +954 N N(CC[5a]) +954 C8 C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6]C)(O){1|C<3>,1|C<4>,2|H<1>,3|N<3>} +954 C7 C(N[6]C[6]2)(H)3 +954 C6 C[6](N[6]C[5,6]H)(N[6]C[6]C)(NHH){1|C<3>,1|O<1>,2|C<4>} +954 H1 H(CC[6a]HH) +954 H2 H(CC[6a]HH) +954 H3 H(CC[6a]HH) +954 H4 H(CHHS) +954 H5 H(CHHS) +954 H6 H(CHHS) +954 H7 H(C[5]C[5,6]N[5]H) +954 H8 H(C[5]C[5,6]N[5]H) +954 H9 H(C[5,6]C[5,6]C[5]C[6]) +954 H10 H(NC[6]H) +954 H19 H(NC[6]H) +954 H11 H(N[6]C[5,6]C[6]) +954 H12 H(C[5]C[5,6]N[5]H) +954 H13 H(C[5]C[5,6]N[5]H) +954 H14 H(C[5a]C[5a]2) +954 H15 H(C[5a]C[5a]2) +954 H16 H(CN[6]HH) +954 H17 H(CN[6]HH) +954 H18 H(CN[6]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -954 C1 C2 SINGLE y 1.393 0.0200 1.393 0.0200 -954 C2 C3 DOUBLE y 1.385 0.0125 1.385 0.0125 -954 C C1 DOUBLE y 1.344 0.0196 1.344 0.0196 -954 C13 C14 SINGLE n 1.500 0.0100 1.500 0.0100 -954 C4 N TRIPLE n 1.149 0.0200 1.149 0.0200 -954 C3 C4 SINGLE n 1.425 0.0143 1.425 0.0143 -954 C3 S SINGLE y 1.695 0.0200 1.695 0.0200 -954 C S SINGLE y 1.695 0.0200 1.695 0.0200 -954 C5 C SINGLE n 1.490 0.0100 1.490 0.0100 -954 C13 N5 SINGLE y 1.341 0.0100 1.341 0.0100 -954 N5 C12 DOUBLE y 1.361 0.0128 1.361 0.0128 -954 C15 C13 DOUBLE y 1.369 0.0200 1.369 0.0200 -954 C11 C5 SINGLE n 1.537 0.0100 1.537 0.0100 -954 N4 C11 SINGLE n 1.470 0.0105 1.470 0.0105 -954 C9 C5 SINGLE n 1.558 0.0129 1.558 0.0129 -954 N1 C5 SINGLE n 1.461 0.0100 1.461 0.0100 -954 C12 N4 SINGLE n 1.390 0.0200 1.390 0.0200 -954 N6 C12 SINGLE y 1.361 0.0128 1.361 0.0128 -954 N4 C10 SINGLE n 1.470 0.0105 1.470 0.0105 -954 F C15 SINGLE n 1.348 0.0100 1.348 0.0100 -954 C15 C16 SINGLE y 1.385 0.0198 1.385 0.0198 -954 C10 C9 SINGLE n 1.531 0.0175 1.531 0.0175 -954 C9 C8 SINGLE n 1.500 0.0100 1.500 0.0100 -954 C16 N6 DOUBLE y 1.333 0.0137 1.333 0.0137 -954 C16 S1 SINGLE n 1.772 0.0127 1.772 0.0127 -954 N1 C6 SINGLE n 1.370 0.0200 1.370 0.0200 -954 O C8 DOUBLE n 1.222 0.0130 1.222 0.0130 -954 N3 C8 SINGLE n 1.376 0.0151 1.376 0.0151 -954 S1 C17 SINGLE n 1.809 0.0191 1.809 0.0191 -954 N3 C6 SINGLE n 1.361 0.0100 1.361 0.0100 -954 N2 C6 DOUBLE n 1.401 0.0200 1.401 0.0200 -954 N3 C7 SINGLE n 1.476 0.0147 1.476 0.0147 -954 C14 H1 SINGLE n 1.089 0.0100 0.971 0.0138 -954 C14 H2 SINGLE n 1.089 0.0100 0.971 0.0138 -954 C14 H3 SINGLE n 1.089 0.0100 0.971 0.0138 -954 C17 H4 SINGLE n 1.089 0.0100 0.970 0.0166 -954 C17 H5 SINGLE n 1.089 0.0100 0.970 0.0166 -954 C17 H6 SINGLE n 1.089 0.0100 0.970 0.0166 -954 C10 H7 SINGLE n 1.089 0.0100 0.980 0.0174 -954 C10 H8 SINGLE n 1.089 0.0100 0.980 0.0174 -954 C9 H9 SINGLE n 1.089 0.0100 0.993 0.0100 -954 N2 H10 SINGLE n 1.016 0.0100 0.879 0.0200 -954 N2 H19 SINGLE n 1.016 0.0100 0.879 0.0200 -954 N1 H11 SINGLE n 1.016 0.0100 0.874 0.0200 -954 C11 H12 SINGLE n 1.089 0.0100 0.980 0.0174 -954 C11 H13 SINGLE n 1.089 0.0100 0.980 0.0174 -954 C1 H14 SINGLE n 1.082 0.0130 0.942 0.0153 -954 C2 H15 SINGLE n 1.082 0.0130 0.944 0.0130 -954 C7 H16 SINGLE n 1.089 0.0100 0.970 0.0158 -954 C7 H17 SINGLE n 1.089 0.0100 0.970 0.0158 -954 C7 H18 SINGLE n 1.089 0.0100 0.970 0.0158 +954 C1 C2 SINGLE y 1.410 0.0200 1.410 0.0200 +954 C2 C3 DOUBLE y 1.374 0.0200 1.374 0.0200 +954 C C1 DOUBLE y 1.368 0.0200 1.368 0.0200 +954 C13 C14 SINGLE n 1.499 0.0100 1.499 0.0100 +954 C4 N TRIPLE n 1.145 0.0100 1.145 0.0100 +954 C3 C4 SINGLE n 1.424 0.0100 1.424 0.0100 +954 C3 S SINGLE y 1.733 0.0100 1.733 0.0100 +954 C S SINGLE y 1.720 0.0174 1.720 0.0174 +954 C5 C SINGLE n 1.495 0.0116 1.495 0.0116 +954 C13 N5 SINGLE y 1.345 0.0100 1.345 0.0100 +954 N5 C12 DOUBLE y 1.342 0.0127 1.342 0.0127 +954 C15 C13 DOUBLE y 1.382 0.0106 1.382 0.0106 +954 C11 C5 SINGLE n 1.540 0.0100 1.540 0.0100 +954 N4 C11 SINGLE n 1.464 0.0125 1.464 0.0125 +954 C9 C5 SINGLE n 1.559 0.0122 1.559 0.0122 +954 N1 C5 SINGLE n 1.458 0.0169 1.458 0.0169 +954 C12 N4 SINGLE n 1.397 0.0200 1.397 0.0200 +954 N6 C12 SINGLE y 1.344 0.0167 1.344 0.0167 +954 N4 C10 SINGLE n 1.464 0.0128 1.464 0.0128 +954 F C15 SINGLE n 1.353 0.0100 1.353 0.0100 +954 C15 C16 SINGLE y 1.392 0.0100 1.392 0.0100 +954 C10 C9 SINGLE n 1.532 0.0163 1.532 0.0163 +954 C9 C8 SINGLE n 1.502 0.0100 1.502 0.0100 +954 C16 N6 DOUBLE y 1.333 0.0100 1.333 0.0100 +954 C16 S1 SINGLE n 1.755 0.0109 1.755 0.0109 +954 N1 C6 SINGLE n 1.336 0.0200 1.336 0.0200 +954 O C8 DOUBLE n 1.215 0.0131 1.215 0.0131 +954 N3 C8 SINGLE n 1.377 0.0113 1.377 0.0113 +954 S1 C17 SINGLE n 1.794 0.0124 1.794 0.0124 +954 N3 C6 SINGLE n 1.398 0.0200 1.398 0.0200 +954 N2 C6 DOUBLE n 1.330 0.0197 1.330 0.0197 +954 N3 C7 SINGLE n 1.470 0.0100 1.470 0.0100 +954 C14 H1 SINGLE n 1.092 0.0100 0.969 0.0191 +954 C14 H2 SINGLE n 1.092 0.0100 0.969 0.0191 +954 C14 H3 SINGLE n 1.092 0.0100 0.969 0.0191 +954 C17 H4 SINGLE n 1.092 0.0100 0.970 0.0191 +954 C17 H5 SINGLE n 1.092 0.0100 0.970 0.0191 +954 C17 H6 SINGLE n 1.092 0.0100 0.970 0.0191 +954 C10 H7 SINGLE n 1.092 0.0100 0.980 0.0188 +954 C10 H8 SINGLE n 1.092 0.0100 0.980 0.0188 +954 C9 H9 SINGLE n 1.092 0.0100 0.987 0.0171 +954 N2 H10 SINGLE n 1.013 0.0120 0.871 0.0200 +954 N2 H19 SINGLE n 1.013 0.0120 0.871 0.0200 +954 N1 H11 SINGLE n 1.013 0.0120 0.875 0.0200 +954 C11 H12 SINGLE n 1.092 0.0100 0.980 0.0188 +954 C11 H13 SINGLE n 1.092 0.0100 0.980 0.0188 +954 C1 H14 SINGLE n 1.085 0.0150 0.943 0.0157 +954 C2 H15 SINGLE n 1.085 0.0150 0.944 0.0107 +954 C7 H16 SINGLE n 1.092 0.0100 0.971 0.0200 +954 C7 H17 SINGLE n 1.092 0.0100 0.971 0.0200 +954 C7 H18 SINGLE n 1.092 0.0100 0.971 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -137,95 +191,96 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -954 C13 C15 F 121.067 1.65 -954 C13 C15 C16 119.150 1.50 -954 F C15 C16 119.784 1.50 -954 C14 C13 N5 117.089 1.50 -954 C14 C13 C15 122.717 1.50 -954 N5 C13 C15 120.194 1.50 -954 C13 C14 H1 109.614 1.50 -954 C13 C14 H2 109.614 1.50 -954 C13 C14 H3 109.614 1.50 -954 H1 C14 H2 109.339 1.66 -954 H1 C14 H3 109.339 1.66 -954 H2 C14 H3 109.339 1.66 -954 C13 N5 C12 117.398 1.50 -954 C15 C16 N6 120.900 1.50 -954 C15 C16 S1 121.273 2.83 -954 N6 C16 S1 117.827 3.00 -954 C16 S1 C17 120.000 3.00 -954 S1 C17 H4 109.066 1.50 -954 S1 C17 H5 109.066 1.50 -954 S1 C17 H6 109.066 1.50 -954 H4 C17 H5 109.472 1.50 -954 H4 C17 H6 109.472 1.50 -954 H5 C17 H6 109.472 1.50 -954 C12 N6 C16 116.629 1.50 -954 N5 C12 N4 117.136 1.50 -954 N5 C12 N6 125.729 1.78 -954 N4 C12 N6 117.136 1.50 -954 C11 N4 C12 123.667 2.19 -954 C11 N4 C10 112.667 1.50 -954 C12 N4 C10 123.667 2.19 -954 N4 C10 C9 102.804 1.50 -954 N4 C10 H7 111.070 1.50 -954 N4 C10 H8 111.070 1.50 -954 C9 C10 H7 111.508 1.50 -954 C9 C10 H8 111.508 1.50 -954 H7 C10 H8 109.039 1.50 -954 C5 C9 C10 102.638 2.08 -954 C5 C9 C8 112.393 3.00 -954 C5 C9 H9 109.946 2.14 -954 C10 C9 C8 117.066 3.00 -954 C10 C9 H9 108.225 1.50 -954 C8 C9 H9 110.631 1.50 -954 C8 N3 C6 122.258 2.15 -954 C8 N3 C7 117.411 1.50 -954 C6 N3 C7 120.331 1.50 -954 C6 N2 H10 119.948 1.50 -954 C6 N2 H19 119.948 1.50 -954 H10 N2 H19 120.105 1.81 -954 C5 N1 C6 122.140 3.00 -954 C5 N1 H11 118.346 2.73 -954 C6 N1 H11 119.514 1.50 -954 C5 C11 N4 102.804 1.50 -954 C5 C11 H12 110.336 1.62 -954 C5 C11 H13 110.336 1.62 -954 N4 C11 H12 111.070 1.50 -954 N4 C11 H13 111.070 1.50 -954 H12 C11 H13 108.986 1.50 -954 C C5 C11 115.058 2.94 -954 C C5 C9 115.058 2.94 -954 C C5 N1 113.333 2.80 -954 C11 C5 C9 102.638 2.08 -954 C11 C5 N1 111.306 3.00 -954 C9 C5 N1 109.653 2.87 -954 C1 C S 108.361 3.00 -954 C1 C C5 130.015 2.40 -954 S C C5 121.624 3.00 -954 C2 C1 C 107.685 1.50 -954 C2 C1 H14 126.000 1.50 -954 C C1 H14 126.316 1.50 -954 C1 C2 C3 107.232 1.50 -954 C1 C2 H15 125.483 1.50 -954 C3 C2 H15 127.285 2.63 -954 C2 C3 C4 130.594 2.67 -954 C2 C3 S 108.361 3.00 -954 C4 C3 S 121.044 3.00 -954 C3 S C 108.361 3.00 -954 N C4 C3 178.257 1.50 -954 C9 C8 O 123.546 1.55 -954 C9 C8 N3 116.152 1.83 -954 O C8 N3 120.301 1.50 -954 N3 C7 H16 109.481 1.50 -954 N3 C7 H17 109.481 1.50 -954 N3 C7 H18 109.481 1.50 -954 H16 C7 H17 109.428 1.50 -954 H16 C7 H18 109.428 1.50 -954 H17 C7 H18 109.428 1.50 -954 N1 C6 N3 118.400 2.84 -954 N1 C6 N2 119.824 1.58 -954 N3 C6 N2 121.776 1.50 +954 C13 C15 F 121.692 1.98 +954 C13 C15 C16 118.414 1.50 +954 F C15 C16 119.894 1.50 +954 C14 C13 N5 117.374 1.50 +954 C14 C13 C15 122.840 2.30 +954 N5 C13 C15 119.786 2.91 +954 C13 C14 H1 109.491 1.50 +954 C13 C14 H2 109.491 1.50 +954 C13 C14 H3 109.491 1.50 +954 H1 C14 H2 109.327 3.00 +954 H1 C14 H3 109.327 3.00 +954 H2 C14 H3 109.327 3.00 +954 C13 N5 C12 116.304 1.50 +954 C15 C16 N6 121.593 2.00 +954 C15 C16 S1 119.253 3.00 +954 N6 C16 S1 119.154 3.00 +954 C16 S1 C17 101.900 1.50 +954 S1 C17 H4 109.456 1.50 +954 S1 C17 H5 109.456 1.50 +954 S1 C17 H6 109.456 1.50 +954 H4 C17 H5 109.504 1.50 +954 H4 C17 H6 109.504 1.50 +954 H5 C17 H6 109.504 1.50 +954 C12 N6 C16 117.436 1.65 +954 N5 C12 N4 116.767 3.00 +954 N5 C12 N6 126.467 3.00 +954 N4 C12 N6 116.767 3.00 +954 C11 N4 C12 123.442 3.00 +954 C11 N4 C10 113.117 1.50 +954 C12 N4 C10 123.442 3.00 +954 N4 C10 C9 102.684 3.00 +954 N4 C10 H7 111.135 1.50 +954 N4 C10 H8 111.135 1.50 +954 C9 C10 H7 111.326 1.50 +954 C9 C10 H8 111.326 1.50 +954 H7 C10 H8 109.089 1.50 +954 C5 C9 C10 102.599 3.00 +954 C5 C9 C8 112.188 3.00 +954 C5 C9 H9 108.541 2.44 +954 C10 C9 C8 115.040 3.00 +954 C10 C9 H9 108.413 1.50 +954 C8 C9 H9 110.338 1.56 +954 C8 N3 C6 121.168 3.00 +954 C8 N3 C7 118.036 1.50 +954 C6 N3 C7 120.796 1.51 +954 C6 N2 H10 119.833 3.00 +954 C6 N2 H19 119.833 3.00 +954 H10 N2 H19 120.335 3.00 +954 C5 N1 C6 122.493 3.00 +954 C5 N1 H11 118.394 3.00 +954 C6 N1 H11 119.113 3.00 +954 C5 C11 N4 102.684 3.00 +954 C5 C11 H12 110.336 2.67 +954 C5 C11 H13 110.336 2.67 +954 N4 C11 H12 111.135 1.50 +954 N4 C11 H13 111.135 1.50 +954 H12 C11 H13 109.021 1.50 +954 C C5 C11 114.955 3.00 +954 C C5 C9 113.804 1.50 +954 C C5 N1 112.904 3.00 +954 C11 C5 C9 102.599 3.00 +954 C11 C5 N1 111.606 3.00 +954 C9 C5 N1 109.947 3.00 +954 C1 C S 108.981 2.01 +954 C1 C C5 127.729 3.00 +954 S C C5 123.290 3.00 +954 C2 C1 C 107.716 3.00 +954 C2 C1 H14 126.018 2.30 +954 C C1 H14 126.265 2.83 +954 C1 C2 C3 110.573 3.00 +954 C1 C2 H15 125.652 2.30 +954 C3 C2 H15 123.775 1.50 +954 C2 C3 C4 128.275 1.50 +954 C2 C3 S 109.374 1.50 +954 C4 C3 S 122.351 1.50 +954 C3 S C 103.355 3.00 +954 N C4 C3 180.000 3.00 +954 C9 C8 O 122.817 1.80 +954 C9 C8 N3 116.666 3.00 +954 O C8 N3 120.517 1.50 +954 N3 C7 H16 109.472 1.50 +954 N3 C7 H17 109.472 1.50 +954 N3 C7 H18 109.472 1.50 +954 H16 C7 H17 109.444 1.72 +954 H16 C7 H18 109.444 1.72 +954 H17 C7 H18 109.444 1.72 +954 N1 C6 N3 118.047 3.00 +954 N1 C6 N2 121.097 1.50 +954 N3 C6 N2 120.856 2.41 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -236,35 +291,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -954 sp2_sp3_25 C11 N4 C10 C9 0.000 10.0 6 -954 sp2_sp3_4 C12 N4 C11 C5 180.000 10.0 6 -954 sp3_sp3_19 N4 C10 C9 C5 -60.000 10.0 3 -954 sp3_sp3_13 C C5 C9 C10 -60.000 10.0 3 -954 sp2_sp3_34 O C8 C9 C5 180.000 10.0 6 -954 sp2_sp2_12 O C8 N3 C7 0.000 5.0 2 -954 sp2_sp3_37 C8 N3 C7 H16 150.000 10.0 6 -954 sp2_sp2_8 N2 C6 N3 C7 0.000 5.0 2 -954 sp2_sp2_19 N1 C6 N2 H10 180.000 5.0 2 -954 sp2_sp3_8 C6 N1 C5 C 120.000 10.0 6 -954 sp2_sp2_3 N2 C6 N1 C5 180.000 5.0 2 -954 sp3_sp3_2 N4 C11 C5 C 60.000 10.0 3 -954 sp2_sp3_19 C1 C C5 C11 150.000 10.0 6 -954 const_13 S C C1 C2 0.000 10.0 2 -954 const_27 C1 C S C3 0.000 10.0 2 -954 const_sp2_sp2_4 C14 C13 C15 F 0.000 5.0 2 -954 const_32 F C15 C16 S1 0.000 10.0 2 -954 const_17 C C1 C2 C3 0.000 10.0 2 -954 const_22 C1 C2 C3 C4 180.000 10.0 2 -954 const_26 C4 C3 S C 180.000 10.0 2 -954 other_tor_1 N C4 C3 C2 90.000 10.0 1 -954 sp2_sp3_13 N5 C13 C14 H1 150.000 10.0 6 -954 const_sp2_sp2_6 C14 C13 N5 C12 180.000 5.0 2 -954 const_sp2_sp2_8 N4 C12 N5 C13 180.000 5.0 2 -954 sp2_sp2_17 C15 C16 S1 C17 180.000 5.0 2 -954 const_12 S1 C16 N6 C12 180.000 10.0 2 -954 sp3_sp3_29 H4 C17 S1 C16 -60.000 10.0 3 -954 const_sp2_sp2_9 N5 C12 N6 C16 0.000 5.0 2 -954 sp2_sp2_13 N5 C12 N4 C11 180.000 5.0 2 +954 sp2_sp3_1 C11 N4 C10 C9 0.000 20.0 6 +954 sp2_sp3_2 C12 N4 C11 C5 180.000 20.0 6 +954 sp3_sp3_1 N4 C10 C9 C5 -60.000 10.0 3 +954 sp3_sp3_2 C C5 C9 C10 -60.000 10.0 3 +954 sp2_sp3_3 O C8 C9 C5 180.000 20.0 6 +954 sp2_sp2_1 O C8 N3 C7 0.000 5.0 1 +954 sp2_sp3_4 C8 N3 C7 H16 150.000 20.0 6 +954 sp2_sp2_2 N2 C6 N3 C7 0.000 5.0 1 +954 sp2_sp2_3 N1 C6 N2 H10 180.000 5.0 2 +954 sp2_sp3_5 C6 N1 C5 C 120.000 20.0 6 +954 sp2_sp2_4 N2 C6 N1 C5 180.000 5.0 1 +954 sp3_sp3_3 N4 C11 C5 C 60.000 10.0 3 +954 sp2_sp3_6 C1 C C5 C11 150.000 20.0 6 +954 const_0 S C C1 C2 0.000 0.0 1 +954 const_1 C1 C S C3 0.000 0.0 1 +954 const_2 C14 C13 C15 F 0.000 0.0 1 +954 const_3 F C15 C16 S1 0.000 0.0 1 +954 const_4 C C1 C2 C3 0.000 0.0 1 +954 const_5 C1 C2 C3 C4 180.000 0.0 1 +954 const_6 C4 C3 S C 180.000 0.0 1 +954 sp2_sp3_7 N5 C13 C14 H1 150.000 20.0 6 +954 const_7 C14 C13 N5 C12 180.000 0.0 1 +954 const_8 N4 C12 N5 C13 180.000 0.0 1 +954 sp2_sp2_5 C15 C16 S1 C17 180.000 5.0 2 +954 const_9 S1 C16 N6 C12 180.000 0.0 1 +954 sp2_sp3_8 H4 C17 S1 C16 -60.000 20.0 3 +954 const_10 N5 C12 N6 C16 0.000 0.0 1 +954 sp2_sp2_6 N5 C12 N4 C11 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -273,75 +328,106 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -954 chir_1 C9 C8 C5 C10 negative -954 chir_2 C5 N1 C C11 negative +954 chir_1 C9 C8 C5 C10 negative +954 chir_2 C5 N1 C C11 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -954 plan-1 C 0.020 -954 plan-1 C1 0.020 -954 plan-1 C2 0.020 -954 plan-1 C3 0.020 -954 plan-1 C4 0.020 -954 plan-1 C5 0.020 -954 plan-1 H14 0.020 -954 plan-1 H15 0.020 -954 plan-1 S 0.020 -954 plan-2 C12 0.020 -954 plan-2 C13 0.020 -954 plan-2 C14 0.020 -954 plan-2 C15 0.020 -954 plan-2 C16 0.020 -954 plan-2 F 0.020 -954 plan-2 N4 0.020 -954 plan-2 N5 0.020 -954 plan-2 N6 0.020 -954 plan-2 S1 0.020 -954 plan-3 C10 0.020 -954 plan-3 C11 0.020 -954 plan-3 C12 0.020 -954 plan-3 N4 0.020 -954 plan-4 C6 0.020 -954 plan-4 C7 0.020 -954 plan-4 C8 0.020 -954 plan-4 N3 0.020 -954 plan-5 C6 0.020 -954 plan-5 H10 0.020 -954 plan-5 H19 0.020 -954 plan-5 N2 0.020 -954 plan-6 C5 0.020 -954 plan-6 C6 0.020 -954 plan-6 H11 0.020 -954 plan-6 N1 0.020 -954 plan-7 C8 0.020 -954 plan-7 C9 0.020 -954 plan-7 N3 0.020 -954 plan-7 O 0.020 -954 plan-8 C6 0.020 -954 plan-8 N1 0.020 -954 plan-8 N2 0.020 -954 plan-8 N3 0.020 +954 plan-1 C 0.020 +954 plan-1 C1 0.020 +954 plan-1 C2 0.020 +954 plan-1 C3 0.020 +954 plan-1 C4 0.020 +954 plan-1 C5 0.020 +954 plan-1 H14 0.020 +954 plan-1 H15 0.020 +954 plan-1 S 0.020 +954 plan-2 C12 0.020 +954 plan-2 C13 0.020 +954 plan-2 C14 0.020 +954 plan-2 C15 0.020 +954 plan-2 C16 0.020 +954 plan-2 F 0.020 +954 plan-2 N4 0.020 +954 plan-2 N5 0.020 +954 plan-2 N6 0.020 +954 plan-2 S1 0.020 +954 plan-3 C10 0.020 +954 plan-3 C11 0.020 +954 plan-3 C12 0.020 +954 plan-3 N4 0.020 +954 plan-4 C6 0.020 +954 plan-4 C7 0.020 +954 plan-4 C8 0.020 +954 plan-4 N3 0.020 +954 plan-5 C6 0.020 +954 plan-5 H10 0.020 +954 plan-5 H19 0.020 +954 plan-5 N2 0.020 +954 plan-6 C5 0.020 +954 plan-6 C6 0.020 +954 plan-6 H11 0.020 +954 plan-6 N1 0.020 +954 plan-7 C8 0.020 +954 plan-7 C9 0.020 +954 plan-7 N3 0.020 +954 plan-7 O 0.020 +954 plan-8 C6 0.020 +954 plan-8 N1 0.020 +954 plan-8 N2 0.020 +954 plan-8 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +954 ring-1 N4 NO +954 ring-1 C10 NO +954 ring-1 C9 NO +954 ring-1 C11 NO +954 ring-1 C5 NO +954 ring-2 C9 NO +954 ring-2 N3 NO +954 ring-2 N1 NO +954 ring-2 C5 NO +954 ring-2 C8 NO +954 ring-2 C6 NO +954 ring-3 C YES +954 ring-3 C1 YES +954 ring-3 C2 YES +954 ring-3 C3 YES +954 ring-3 S YES +954 ring-4 C15 YES +954 ring-4 C13 YES +954 ring-4 N5 YES +954 ring-4 C16 YES +954 ring-4 N6 YES +954 ring-4 C12 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -954 SMILES ACDLabs 12.01 Fc1c(SC)nc(nc1C)N3CC2C(=O)N(C)C(=[N@H])NC2(C3)c4sc(cc4)C#N -954 InChI InChI 1.03 InChI=1S/C18H18FN7OS2/c1-9-13(19)14(28-3)23-17(22-9)26-7-11-15(27)25(2)16(21)24-18(11,8-26)12-5-4-10(6-20)29-12/h4-5,11H,7-8H2,1-3H3,(H2,21,24)/t11-,18-/m0/s1 -954 InChIKey InChI 1.03 RVOBSBJZKQOYEK-VOJFVSQTSA-N -954 SMILES_CANONICAL CACTVS 3.385 CSc1nc(nc(C)c1F)N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4sc(cc4)C#N -954 SMILES CACTVS 3.385 CSc1nc(nc(C)c1F)N2C[CH]3C(=O)N(C)C(=N)N[C]3(C2)c4sc(cc4)C#N -954 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "[H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3nc(c(c(n3)SC)F)C)c4ccc(s4)C#N" -954 SMILES "OpenEye OEToolkits" 2.0.4 Cc1c(c(nc(n1)N2CC3C(=O)N(C(=N)NC3(C2)c4ccc(s4)C#N)C)SC)F +954 SMILES ACDLabs 12.01 "Fc1c(SC)nc(nc1C)N3CC2C(=O)N(C)C(=[N@H])NC2(C3)c4sc(cc4)C#N" +954 InChI InChI 1.03 "InChI=1S/C18H18FN7OS2/c1-9-13(19)14(28-3)23-17(22-9)26-7-11-15(27)25(2)16(21)24-18(11,8-26)12-5-4-10(6-20)29-12/h4-5,11H,7-8H2,1-3H3,(H2,21,24)/t11-,18-/m0/s1" +954 InChIKey InChI 1.03 RVOBSBJZKQOYEK-VOJFVSQTSA-N +954 SMILES_CANONICAL CACTVS 3.385 "CSc1nc(nc(C)c1F)N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4sc(cc4)C#N" +954 SMILES CACTVS 3.385 "CSc1nc(nc(C)c1F)N2C[CH]3C(=O)N(C)C(=N)N[C]3(C2)c4sc(cc4)C#N" +954 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "[H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3nc(c(c(n3)SC)F)C)c4ccc(s4)C#N" +954 SMILES "OpenEye OEToolkits" 2.0.4 "Cc1c(c(nc(n1)N2CC3C(=O)N(C(=N)NC3(C2)c4ccc(s4)C#N)C)SC)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -954 acedrg 243 "dictionary generator" -954 acedrg_database 11 "data source" -954 rdkit 2017.03.2 "Chemoinformatics tool" -954 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +954 acedrg 326 "dictionary generator" +954 acedrg_database 12 "data source" +954 rdkit 2023.03.3 "Chemoinformatics tool" +954 servalcat 0.4.120 'optimization tool' diff --git a/9/956.cif b/9/956.cif index 2d8ed2b6f..7b428bc93 100644 --- a/9/956.cif +++ b/9/956.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,122 +7,174 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -956 956 1-methyl-2-oxo-4-[4-(thiophen-2-ylcarbonyl)piperazin-1-yl]-1,2-dihydroquinoline-3-carbonitrile NON-POLYMER 45 27 . -# +956 956 "1-methyl-2-oxo-4-[4-(thiophen-2-ylcarbonyl)piperazin-1-yl]-1,2-dihydroquinoline-3-carbonitrile" NON-POLYMER 45 27 . + data_comp_956 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -956 CAA C CR16 0 7.910 -0.935 0.991 -956 CAB C CR16 0 6.859 -0.212 1.540 -956 CAC C CR16 0 7.078 0.683 2.560 -956 CAD C CR16 0 9.187 -0.762 1.465 -956 CAE C CR66 0 9.456 0.149 2.515 -956 CAF C CR66 0 8.381 0.885 3.072 -956 NAG N NR6 0 8.629 1.794 4.114 -956 CAH C CR6 0 9.908 2.003 4.628 -956 CAI C CR6 0 11.006 1.258 4.066 -956 CAJ C CR6 0 10.783 0.339 3.020 -956 OAK O O 0 10.098 2.812 5.548 -956 CAL C CH3 0 7.514 2.565 4.700 -956 NAM N NR6 0 11.855 -0.380 2.479 -956 CAN C CH2 0 12.504 -0.018 1.216 -956 CAO C CH2 0 14.005 0.080 1.392 -956 NAP N NR6 0 14.529 -1.179 1.942 -956 CAQ C CH2 0 13.920 -1.464 3.250 -956 CAR C CH2 0 12.416 -1.579 3.109 -956 CAS C C 0 15.412 -2.002 1.311 -956 OAT O O 0 15.897 -2.964 1.904 -956 CAU C CR5 0 15.804 -1.849 -0.087 -956 SAV S S2 0 17.393 -1.505 -0.443 -956 CAW C CR15 0 17.148 -1.469 -2.090 -956 CAX C CR15 0 15.848 -1.718 -2.399 -956 CAY C CR15 0 15.058 -1.942 -1.220 -956 CAZ C CSP 0 12.335 1.463 4.587 -956 NBA N NSP 0 13.378 1.632 5.039 -956 HAA H H 0 7.746 -1.547 0.291 -956 HAB H H 0 5.986 -0.335 1.210 -956 HAC H H 0 6.353 1.157 2.912 -956 HAD H H 0 9.891 -1.260 1.084 -956 HAL H H 0 7.829 3.149 5.405 -956 HALA H H 0 6.858 1.952 5.071 -956 HALB H H 0 7.097 3.105 4.009 -956 HAN H H 0 12.299 -0.695 0.538 -956 HANA H H 0 12.157 0.843 0.901 -956 HAO H H 0 14.210 0.812 2.007 -956 HAOA H H 0 14.421 0.282 0.533 -956 HAQ H H 0 14.133 -0.740 3.873 -956 HAQA H H 0 14.274 -2.296 3.621 -956 HAR H H 0 12.200 -2.364 2.565 -956 HARA H H 0 12.015 -1.703 3.995 -956 HAW H H 0 17.854 -1.293 -2.688 -956 HAX H H 0 15.503 -1.743 -3.275 -956 HAY H H 0 14.135 -2.129 -1.235 +956 CAA CAA C CR16 0 7.891 -0.890 0.943 +956 CAB CAB C CR16 0 6.846 -0.159 1.480 +956 CAC CAC C CR16 0 7.062 0.705 2.522 +956 CAD CAD C CR16 0 9.157 -0.746 1.443 +956 CAE CAE C CR66 0 9.435 0.162 2.499 +956 CAF CAF C CR66 0 8.356 0.882 3.057 +956 NAG NAG N NH0 0 8.592 1.772 4.115 +956 CAH CAH C CR6 0 9.859 1.966 4.646 +956 CAI CAI C CR6 0 10.967 1.233 4.098 +956 CAJ CAJ C CR6 0 10.769 0.292 3.067 +956 OAK OAK O O 0 10.022 2.757 5.572 +956 CAL CAL C CH3 0 7.487 2.549 4.712 +956 NAM NAM N NH0 0 11.960 -0.342 2.539 +956 CAN CAN C CH2 0 12.407 -0.182 1.146 +956 CAO CAO C CH2 0 13.896 0.110 1.124 +956 NAP NAP N NH0 0 14.638 -0.952 1.832 +956 CAQ CAQ C CH2 0 14.195 -1.102 3.237 +956 CAR CAR C CH2 0 12.697 -1.351 3.321 +956 CAS CAS C C 0 15.629 -1.749 1.324 +956 OAT OAT O O 0 16.408 -2.346 2.075 +956 CAU CAU C CR5 0 15.919 -2.041 -0.108 +956 SAV SAV S S2 0 17.448 -2.743 -0.483 +956 CAW CAW C CR15 0 17.167 -2.793 -2.150 +956 CAX CAX C CR15 0 15.948 -2.287 -2.461 +956 CAY CAY C CR15 0 15.224 -1.843 -1.316 +956 CAZ CAZ C CSP 0 12.236 1.504 4.707 +956 NBA NBA N NSP 0 13.242 1.730 5.200 +956 HAA HAA H H 0 7.731 -1.487 0.230 +956 HAB HAB H H 0 5.976 -0.260 1.131 +956 HAC HAC H H 0 6.337 1.193 2.857 +956 HAD HAD H H 0 9.851 -1.257 1.071 +956 HAL HAL H H 0 7.795 3.074 5.464 +956 HALA HALA H H 0 6.805 1.946 5.045 +956 HALB HALB H H 0 7.114 3.150 4.049 +956 HAN HAN H H 0 11.924 0.556 0.721 +956 HANA HANA H H 0 12.226 -0.998 0.635 +956 HAO HAO H H 0 14.060 0.968 1.557 +956 HAOA HAOA H H 0 14.198 0.182 0.209 +956 HAQ HAQ H H 0 14.415 -0.295 3.735 +956 HAQA HAQA H H 0 14.657 -1.845 3.660 +956 HAR HAR H H 0 12.498 -2.248 2.981 +956 HARA HARA H H 0 12.417 -1.318 4.259 +956 HAW HAW H H 0 17.781 -3.129 -2.776 +956 HAX HAX H H 0 15.618 -2.233 -3.338 +956 HAY HAY H H 0 14.365 -1.480 -1.368 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +956 CAA C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +956 CAB C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +956 CAC C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +956 CAD C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<3>} +956 CAE C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]N[6])(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>,3|C<4>} +956 CAF C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]C){1|N<3>,1|O<1>,2|C<3>,2|H<1>} +956 NAG N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CH3){1|C<2>,1|H<1>,3|C<3>} +956 CAH C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]C)(O){1|N<3>,2|C<3>} +956 CAI C[6a](C[6a]C[6a,6a]N[6])(C[6a]N[6a]O)(CN){2|C<3>,3|C<4>} +956 CAJ C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(N[6]C[6]2){1|N<3>,1|O<1>,2|C<3>,2|C<4>,5|H<1>} +956 OAK O(C[6a]C[6a]N[6a]) +956 CAL C(N[6a]C[6a,6a]C[6a])(H)3 +956 NAM N[6](C[6a]C[6a,6a]C[6a])(C[6]C[6]HH)2{1|C<2>,1|N<3>,3|C<3>,4|H<1>} +956 CAN C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>,3|C<3>} +956 CAO C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +956 NAP N[6](C[6]C[6]HH)2(CC[5a]O){1|N<3>,4|H<1>} +956 CAQ C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +956 CAR C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>,3|C<3>} +956 CAS C(C[5a]C[5a]S[5a])(N[6]C[6]2)(O) +956 OAT O(CC[5a]N[6]) +956 CAU C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6]O){2|H<1>} +956 SAV S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>} +956 CAW C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>} +956 CAX C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>} +956 CAY C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>} +956 CAZ C(C[6a]C[6a]2)(N) +956 NBA N(CC[6a]) +956 HAA H(C[6a]C[6a]2) +956 HAB H(C[6a]C[6a]2) +956 HAC H(C[6a]C[6a,6a]C[6a]) +956 HAD H(C[6a]C[6a,6a]C[6a]) +956 HAL H(CN[6a]HH) +956 HALA H(CN[6a]HH) +956 HALB H(CN[6a]HH) +956 HAN H(C[6]C[6]N[6]H) +956 HANA H(C[6]C[6]N[6]H) +956 HAO H(C[6]C[6]N[6]H) +956 HAOA H(C[6]C[6]N[6]H) +956 HAQ H(C[6]C[6]N[6]H) +956 HAQA H(C[6]C[6]N[6]H) +956 HAR H(C[6]C[6]N[6]H) +956 HARA H(C[6]C[6]N[6]H) +956 HAW H(C[5a]C[5a]S[5a]) +956 HAX H(C[5a]C[5a]2) +956 HAY H(C[5a]C[5a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -956 CAA CAB DOUBLE y 1.389 0.0100 1.389 0.0100 -956 CAA CAD SINGLE y 1.371 0.0100 1.371 0.0100 -956 CAB CAC SINGLE y 1.372 0.0100 1.372 0.0100 -956 CAC CAF DOUBLE y 1.405 0.0100 1.405 0.0100 -956 CAD CAE DOUBLE y 1.405 0.0129 1.405 0.0129 -956 CAE CAF SINGLE y 1.404 0.0111 1.404 0.0111 -956 CAE CAJ SINGLE y 1.412 0.0182 1.412 0.0182 -956 CAF NAG SINGLE y 1.392 0.0100 1.392 0.0100 -956 NAG CAL SINGLE n 1.467 0.0100 1.467 0.0100 -956 NAG CAH SINGLE y 1.383 0.0100 1.383 0.0100 -956 CAH CAI SINGLE y 1.437 0.0100 1.437 0.0100 -956 CAH OAK DOUBLE n 1.238 0.0100 1.238 0.0100 -956 CAI CAJ DOUBLE y 1.407 0.0100 1.407 0.0100 -956 CAI CAZ SINGLE n 1.440 0.0102 1.440 0.0102 -956 CAJ NAM SINGLE n 1.387 0.0200 1.387 0.0200 -956 NAM CAN SINGLE n 1.462 0.0100 1.462 0.0100 -956 NAM CAR SINGLE n 1.462 0.0100 1.462 0.0100 -956 CAN CAO SINGLE n 1.513 0.0100 1.513 0.0100 -956 CAO NAP SINGLE n 1.466 0.0100 1.466 0.0100 -956 NAP CAS SINGLE n 1.343 0.0147 1.343 0.0147 -956 NAP CAQ SINGLE n 1.466 0.0100 1.466 0.0100 -956 CAQ CAR SINGLE n 1.513 0.0100 1.513 0.0100 -956 CAS CAU SINGLE n 1.454 0.0200 1.454 0.0200 -956 CAS OAT DOUBLE n 1.228 0.0115 1.228 0.0115 -956 CAU CAY DOUBLE y 1.352 0.0140 1.352 0.0140 -956 CAU SAV SINGLE y 1.695 0.0200 1.695 0.0200 -956 SAV CAW SINGLE y 1.695 0.0200 1.695 0.0200 -956 CAW CAX DOUBLE y 1.343 0.0200 1.343 0.0200 -956 CAX CAY SINGLE y 1.413 0.0154 1.413 0.0154 -956 CAZ NBA TRIPLE n 1.149 0.0200 1.149 0.0200 -956 CAA HAA SINGLE n 1.082 0.0130 0.944 0.0184 -956 CAB HAB SINGLE n 1.082 0.0130 0.941 0.0176 -956 CAC HAC SINGLE n 1.082 0.0130 0.936 0.0122 -956 CAD HAD SINGLE n 1.082 0.0130 0.944 0.0178 -956 CAL HAL SINGLE n 1.089 0.0100 0.971 0.0182 -956 CAL HALA SINGLE n 1.089 0.0100 0.971 0.0182 -956 CAL HALB SINGLE n 1.089 0.0100 0.971 0.0182 -956 CAN HAN SINGLE n 1.089 0.0100 0.980 0.0138 -956 CAN HANA SINGLE n 1.089 0.0100 0.980 0.0138 -956 CAO HAO SINGLE n 1.089 0.0100 0.978 0.0161 -956 CAO HAOA SINGLE n 1.089 0.0100 0.978 0.0161 -956 CAQ HAQ SINGLE n 1.089 0.0100 0.978 0.0161 -956 CAQ HAQA SINGLE n 1.089 0.0100 0.978 0.0161 -956 CAR HAR SINGLE n 1.089 0.0100 0.980 0.0138 -956 CAR HARA SINGLE n 1.089 0.0100 0.980 0.0138 -956 CAW HAW SINGLE n 1.082 0.0130 0.942 0.0200 -956 CAX HAX SINGLE n 1.082 0.0130 0.942 0.0153 -956 CAY HAY SINGLE n 1.082 0.0130 0.942 0.0154 +956 CAA CAB DOUBLE y 1.389 0.0108 1.389 0.0108 +956 CAA CAD SINGLE y 1.371 0.0100 1.371 0.0100 +956 CAB CAC SINGLE y 1.372 0.0100 1.372 0.0100 +956 CAC CAF DOUBLE y 1.403 0.0100 1.403 0.0100 +956 CAD CAE DOUBLE y 1.415 0.0100 1.415 0.0100 +956 CAE CAF SINGLE y 1.405 0.0100 1.405 0.0100 +956 CAE CAJ SINGLE y 1.425 0.0174 1.425 0.0174 +956 CAF NAG SINGLE y 1.393 0.0100 1.393 0.0100 +956 NAG CAL SINGLE n 1.468 0.0100 1.468 0.0100 +956 NAG CAH SINGLE y 1.383 0.0128 1.383 0.0128 +956 CAH CAI SINGLE y 1.440 0.0100 1.440 0.0100 +956 CAH OAK DOUBLE n 1.228 0.0100 1.228 0.0100 +956 CAI CAJ DOUBLE y 1.402 0.0129 1.402 0.0129 +956 CAI CAZ SINGLE n 1.433 0.0100 1.433 0.0100 +956 CAJ NAM SINGLE n 1.402 0.0200 1.402 0.0200 +956 NAM CAN SINGLE n 1.461 0.0116 1.461 0.0116 +956 NAM CAR SINGLE n 1.461 0.0116 1.461 0.0116 +956 CAN CAO SINGLE n 1.510 0.0142 1.510 0.0142 +956 CAO NAP SINGLE n 1.466 0.0100 1.466 0.0100 +956 NAP CAS SINGLE n 1.352 0.0100 1.352 0.0100 +956 NAP CAQ SINGLE n 1.466 0.0100 1.466 0.0100 +956 CAQ CAR SINGLE n 1.510 0.0142 1.510 0.0142 +956 CAS CAU SINGLE n 1.471 0.0132 1.471 0.0132 +956 CAS OAT DOUBLE n 1.233 0.0100 1.233 0.0100 +956 CAU CAY DOUBLE y 1.387 0.0200 1.387 0.0200 +956 CAU SAV SINGLE y 1.720 0.0149 1.720 0.0149 +956 SAV CAW SINGLE y 1.698 0.0145 1.698 0.0145 +956 CAW CAX DOUBLE y 1.360 0.0200 1.360 0.0200 +956 CAX CAY SINGLE y 1.417 0.0175 1.417 0.0175 +956 CAZ NBA TRIPLE n 1.143 0.0104 1.143 0.0104 +956 CAA HAA SINGLE n 1.085 0.0150 0.944 0.0200 +956 CAB HAB SINGLE n 1.085 0.0150 0.943 0.0200 +956 CAC HAC SINGLE n 1.085 0.0150 0.939 0.0166 +956 CAD HAD SINGLE n 1.085 0.0150 0.944 0.0178 +956 CAL HAL SINGLE n 1.092 0.0100 0.969 0.0163 +956 CAL HALA SINGLE n 1.092 0.0100 0.969 0.0163 +956 CAL HALB SINGLE n 1.092 0.0100 0.969 0.0163 +956 CAN HAN SINGLE n 1.092 0.0100 0.979 0.0126 +956 CAN HANA SINGLE n 1.092 0.0100 0.979 0.0126 +956 CAO HAO SINGLE n 1.092 0.0100 0.973 0.0175 +956 CAO HAOA SINGLE n 1.092 0.0100 0.973 0.0175 +956 CAQ HAQ SINGLE n 1.092 0.0100 0.973 0.0175 +956 CAQ HAQA SINGLE n 1.092 0.0100 0.973 0.0175 +956 CAR HAR SINGLE n 1.092 0.0100 0.979 0.0126 +956 CAR HARA SINGLE n 1.092 0.0100 0.979 0.0126 +956 CAW HAW SINGLE n 1.085 0.0150 0.939 0.0195 +956 CAX HAX SINGLE n 1.085 0.0150 0.939 0.0155 +956 CAY HAY SINGLE n 1.085 0.0150 0.935 0.0138 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -131,89 +182,90 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -956 CAB CAA CAD 120.232 1.50 -956 CAB CAA HAA 119.856 1.50 -956 CAD CAA HAA 119.912 1.50 -956 CAA CAB CAC 120.627 1.50 -956 CAA CAB HAB 119.760 1.50 -956 CAC CAB HAB 119.613 1.50 -956 CAB CAC CAF 119.898 1.50 -956 CAB CAC HAC 120.173 1.50 -956 CAF CAC HAC 119.929 1.50 -956 CAA CAD CAE 120.586 1.50 -956 CAA CAD HAD 119.848 1.50 -956 CAE CAD HAD 119.566 1.50 -956 CAD CAE CAF 118.793 1.50 -956 CAD CAE CAJ 121.648 1.50 -956 CAF CAE CAJ 119.559 1.50 -956 CAC CAF CAE 119.864 1.50 -956 CAC CAF NAG 120.395 1.50 -956 CAE CAF NAG 119.741 1.50 -956 CAF NAG CAL 119.742 1.50 -956 CAF NAG CAH 122.738 1.50 -956 CAL NAG CAH 117.520 1.50 -956 NAG CAH CAI 118.000 1.50 -956 NAG CAH OAK 119.509 1.50 -956 CAI CAH OAK 122.491 1.97 -956 CAH CAI CAJ 120.299 1.50 -956 CAH CAI CAZ 119.367 1.50 -956 CAJ CAI CAZ 120.334 2.35 -956 CAE CAJ CAI 119.663 1.50 -956 CAE CAJ NAM 119.983 1.50 -956 CAI CAJ NAM 120.354 1.50 -956 NAG CAL HAL 109.345 1.50 -956 NAG CAL HALA 109.345 1.50 -956 NAG CAL HALB 109.345 1.50 -956 HAL CAL HALA 109.454 1.88 -956 HAL CAL HALB 109.454 1.88 -956 HALA CAL HALB 109.454 1.88 -956 CAJ NAM CAN 123.369 1.59 -956 CAJ NAM CAR 123.369 1.59 -956 CAN NAM CAR 113.262 1.54 -956 NAM CAN CAO 110.454 1.50 -956 NAM CAN HAN 109.564 1.50 -956 NAM CAN HANA 109.564 1.50 -956 CAO CAN HAN 109.514 1.50 -956 CAO CAN HANA 109.514 1.50 -956 HAN CAN HANA 108.196 1.50 -956 CAN CAO NAP 110.353 1.50 -956 CAN CAO HAO 109.482 1.50 -956 CAN CAO HAOA 109.482 1.50 -956 NAP CAO HAO 109.599 1.50 -956 NAP CAO HAOA 109.599 1.50 -956 HAO CAO HAOA 108.187 1.50 -956 CAO NAP CAS 123.368 3.00 -956 CAO NAP CAQ 113.263 1.50 -956 CAS NAP CAQ 123.368 3.00 -956 NAP CAQ CAR 110.353 1.50 -956 NAP CAQ HAQ 109.599 1.50 -956 NAP CAQ HAQA 109.599 1.50 -956 CAR CAQ HAQ 109.482 1.50 -956 CAR CAQ HAQA 109.482 1.50 -956 HAQ CAQ HAQA 108.187 1.50 -956 NAM CAR CAQ 110.454 1.50 -956 NAM CAR HAR 109.564 1.50 -956 NAM CAR HARA 109.564 1.50 -956 CAQ CAR HAR 109.514 1.50 -956 CAQ CAR HARA 109.514 1.50 -956 HAR CAR HARA 108.196 1.50 -956 NAP CAS CAU 121.731 3.00 -956 NAP CAS OAT 120.147 1.50 -956 CAU CAS OAT 118.122 1.72 -956 CAS CAU CAY 131.864 3.00 -956 CAS CAU SAV 119.801 3.00 -956 CAY CAU SAV 108.336 3.00 -956 CAU SAV CAW 108.336 3.00 -956 SAV CAW CAX 108.336 3.00 -956 SAV CAW HAW 123.204 3.00 -956 CAX CAW HAW 128.460 2.40 -956 CAW CAX CAY 107.373 1.50 -956 CAW CAX HAX 126.679 1.50 -956 CAY CAX HAX 125.949 1.50 -956 CAU CAY CAX 107.620 1.50 -956 CAU CAY HAY 126.542 1.56 -956 CAX CAY HAY 125.837 1.50 -956 CAI CAZ NBA 177.968 1.50 +956 CAB CAA CAD 120.194 1.50 +956 CAB CAA HAA 119.888 1.50 +956 CAD CAA HAA 119.918 1.50 +956 CAA CAB CAC 120.589 1.50 +956 CAA CAB HAB 119.786 1.50 +956 CAC CAB HAB 119.625 1.50 +956 CAB CAC CAF 119.956 1.50 +956 CAB CAC HAC 120.128 1.50 +956 CAF CAC HAC 119.914 1.50 +956 CAA CAD CAE 120.540 1.50 +956 CAA CAD HAD 119.831 1.50 +956 CAE CAD HAD 119.629 1.50 +956 CAD CAE CAF 118.855 1.50 +956 CAD CAE CAJ 121.543 1.50 +956 CAF CAE CAJ 119.602 1.50 +956 CAC CAF CAE 119.869 1.50 +956 CAC CAF NAG 120.456 1.50 +956 CAE CAF NAG 119.675 1.50 +956 CAF NAG CAL 119.656 1.50 +956 CAF NAG CAH 123.063 1.50 +956 CAL NAG CAH 117.281 1.50 +956 NAG CAH CAI 118.049 2.23 +956 NAG CAH OAK 119.284 1.81 +956 CAI CAH OAK 122.667 1.50 +956 CAH CAI CAJ 119.950 3.00 +956 CAH CAI CAZ 117.611 1.50 +956 CAJ CAI CAZ 122.438 3.00 +956 CAE CAJ CAI 119.661 1.50 +956 CAE CAJ NAM 119.720 3.00 +956 CAI CAJ NAM 120.619 3.00 +956 NAG CAL HAL 109.365 1.50 +956 NAG CAL HALA 109.365 1.50 +956 NAG CAL HALB 109.365 1.50 +956 HAL CAL HALA 109.451 3.00 +956 HAL CAL HALB 109.451 3.00 +956 HALA CAL HALB 109.451 3.00 +956 CAJ NAM CAN 121.873 3.00 +956 CAJ NAM CAR 121.873 3.00 +956 CAN NAM CAR 116.255 1.50 +956 NAM CAN CAO 109.596 1.50 +956 NAM CAN HAN 110.091 1.50 +956 NAM CAN HANA 110.091 1.50 +956 CAO CAN HAN 109.538 1.50 +956 CAO CAN HANA 109.538 1.50 +956 HAN CAN HANA 108.159 1.50 +956 CAN CAO NAP 110.116 1.50 +956 CAN CAO HAO 109.480 1.50 +956 CAN CAO HAOA 109.480 1.50 +956 NAP CAO HAO 109.597 1.50 +956 NAP CAO HAOA 109.597 1.50 +956 HAO CAO HAOA 108.210 1.50 +956 CAO NAP CAS 123.127 3.00 +956 CAO NAP CAQ 113.746 1.50 +956 CAS NAP CAQ 123.127 3.00 +956 NAP CAQ CAR 110.116 1.50 +956 NAP CAQ HAQ 109.597 1.50 +956 NAP CAQ HAQA 109.597 1.50 +956 CAR CAQ HAQ 109.480 1.50 +956 CAR CAQ HAQA 109.480 1.50 +956 HAQ CAQ HAQA 108.210 1.50 +956 NAM CAR CAQ 109.596 1.50 +956 NAM CAR HAR 110.091 1.50 +956 NAM CAR HARA 110.091 1.50 +956 CAQ CAR HAR 109.538 1.50 +956 CAQ CAR HARA 109.538 1.50 +956 HAR CAR HARA 108.159 1.50 +956 NAP CAS CAU 119.047 2.17 +956 NAP CAS OAT 121.420 1.50 +956 CAU CAS OAT 119.533 3.00 +956 CAS CAU CAY 128.328 3.00 +956 CAS CAU SAV 121.900 3.00 +956 CAY CAU SAV 109.772 1.50 +956 CAU SAV CAW 95.306 1.50 +956 SAV CAW CAX 112.045 1.50 +956 SAV CAW HAW 123.652 2.63 +956 CAX CAW HAW 124.302 2.36 +956 CAW CAX CAY 112.097 2.38 +956 CAW CAX HAX 123.883 1.50 +956 CAY CAX HAX 124.020 1.50 +956 CAU CAY CAX 110.779 3.00 +956 CAU CAY HAY 124.208 1.56 +956 CAX CAY HAY 125.013 2.04 +956 CAI CAZ NBA 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -224,95 +276,132 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -956 const_sp2_sp2_1 CAD CAA CAB CAC 0.000 5.0 2 -956 const_51 CAB CAA CAD CAE 0.000 10.0 2 -956 sp2_sp3_4 CAJ NAM CAN CAO 180.000 10.0 6 -956 sp2_sp3_28 CAJ NAM CAR CAQ 180.000 10.0 6 -956 sp3_sp3_1 NAM CAN CAO NAP -60.000 10.0 3 -956 sp2_sp3_10 CAS NAP CAO CAN 180.000 10.0 6 -956 sp2_sp3_16 CAS NAP CAQ CAR 180.000 10.0 6 -956 sp2_sp2_7 OAT CAS NAP CAO 0.000 5.0 2 -956 sp3_sp3_10 NAP CAQ CAR NAM 60.000 10.0 3 -956 sp2_sp2_11 OAT CAS CAU CAY 0.000 5.0 2 -956 const_sp2_sp2_5 CAA CAB CAC CAF 0.000 5.0 2 -956 const_60 CAS CAU SAV CAW 180.000 10.0 2 -956 const_39 CAS CAU CAY CAX 180.000 10.0 2 -956 const_49 CAX CAW SAV CAU 0.000 10.0 2 -956 const_45 SAV CAW CAX CAY 0.000 10.0 2 -956 const_41 CAW CAX CAY CAU 0.000 10.0 2 -956 const_sp2_sp2_9 CAB CAC CAF CAE 0.000 5.0 2 -956 const_17 CAA CAD CAE CAF 0.000 10.0 2 -956 const_13 CAD CAE CAF CAC 0.000 10.0 2 -956 const_57 CAD CAE CAJ CAI 180.000 10.0 2 -956 const_24 CAC CAF NAG CAL 0.000 10.0 2 -956 sp2_sp3_19 CAF NAG CAL HAL 150.000 10.0 6 -956 const_28 OAK CAH NAG CAL 0.000 10.0 2 -956 const_32 OAK CAH CAI CAZ 0.000 10.0 2 -956 other_tor_1 NBA CAZ CAI CAH 90.000 10.0 1 -956 const_35 CAZ CAI CAJ CAE 180.000 10.0 2 -956 sp2_sp2_1 CAE CAJ NAM CAN 180.000 5.0 2 +956 const_0 CAD CAA CAB CAC 0.000 0.0 1 +956 const_1 CAB CAA CAD CAE 0.000 0.0 1 +956 sp2_sp3_1 CAJ NAM CAN CAO 180.000 20.0 6 +956 sp2_sp3_2 CAJ NAM CAR CAQ 180.000 20.0 6 +956 sp3_sp3_1 NAM CAN CAO NAP -60.000 10.0 3 +956 sp2_sp3_3 CAS NAP CAO CAN 180.000 20.0 6 +956 sp2_sp3_4 CAS NAP CAQ CAR 180.000 20.0 6 +956 sp2_sp2_1 OAT CAS NAP CAO 0.000 5.0 2 +956 sp3_sp3_2 NAP CAQ CAR NAM 60.000 10.0 3 +956 sp2_sp2_2 OAT CAS CAU CAY 0.000 5.0 2 +956 const_2 CAA CAB CAC CAF 0.000 0.0 1 +956 const_3 CAS CAU SAV CAW 180.000 0.0 1 +956 const_4 CAS CAU CAY CAX 180.000 0.0 1 +956 const_5 CAX CAW SAV CAU 0.000 0.0 1 +956 const_6 SAV CAW CAX CAY 0.000 0.0 1 +956 const_7 CAW CAX CAY CAU 0.000 0.0 1 +956 const_8 CAB CAC CAF CAE 0.000 0.0 1 +956 const_9 CAA CAD CAE CAF 0.000 0.0 1 +956 const_10 CAD CAE CAF CAC 0.000 0.0 1 +956 const_11 CAD CAE CAJ CAI 180.000 0.0 1 +956 const_12 CAC CAF NAG CAL 0.000 0.0 1 +956 sp2_sp3_5 CAF NAG CAL HAL 150.000 20.0 6 +956 const_13 OAK CAH NAG CAL 0.000 0.0 1 +956 const_14 OAK CAH CAI CAZ 0.000 0.0 1 +956 const_15 CAZ CAI CAJ CAE 180.000 0.0 1 +956 sp2_sp2_3 CAE CAJ NAM CAN 180.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -956 plan-1 CAA 0.020 -956 plan-1 CAB 0.020 -956 plan-1 CAC 0.020 -956 plan-1 CAD 0.020 -956 plan-1 CAE 0.020 -956 plan-1 CAF 0.020 -956 plan-1 CAH 0.020 -956 plan-1 CAI 0.020 -956 plan-1 CAJ 0.020 -956 plan-1 CAL 0.020 -956 plan-1 CAZ 0.020 -956 plan-1 HAA 0.020 -956 plan-1 HAB 0.020 -956 plan-1 HAC 0.020 -956 plan-1 HAD 0.020 -956 plan-1 NAG 0.020 -956 plan-1 NAM 0.020 -956 plan-1 OAK 0.020 -956 plan-2 CAS 0.020 -956 plan-2 CAU 0.020 -956 plan-2 CAW 0.020 -956 plan-2 CAX 0.020 -956 plan-2 CAY 0.020 -956 plan-2 HAW 0.020 -956 plan-2 HAX 0.020 -956 plan-2 HAY 0.020 -956 plan-2 SAV 0.020 -956 plan-3 CAJ 0.020 -956 plan-3 CAN 0.020 -956 plan-3 CAR 0.020 -956 plan-3 NAM 0.020 -956 plan-4 CAO 0.020 -956 plan-4 CAQ 0.020 -956 plan-4 CAS 0.020 -956 plan-4 NAP 0.020 -956 plan-5 CAS 0.020 -956 plan-5 CAU 0.020 -956 plan-5 NAP 0.020 -956 plan-5 OAT 0.020 +956 plan-1 CAA 0.020 +956 plan-1 CAB 0.020 +956 plan-1 CAC 0.020 +956 plan-1 CAD 0.020 +956 plan-1 CAE 0.020 +956 plan-1 CAF 0.020 +956 plan-1 CAJ 0.020 +956 plan-1 HAA 0.020 +956 plan-1 HAB 0.020 +956 plan-1 HAC 0.020 +956 plan-1 HAD 0.020 +956 plan-1 NAG 0.020 +956 plan-2 CAS 0.020 +956 plan-2 CAU 0.020 +956 plan-2 CAW 0.020 +956 plan-2 CAX 0.020 +956 plan-2 CAY 0.020 +956 plan-2 HAW 0.020 +956 plan-2 HAX 0.020 +956 plan-2 HAY 0.020 +956 plan-2 SAV 0.020 +956 plan-3 CAC 0.020 +956 plan-3 CAD 0.020 +956 plan-3 CAE 0.020 +956 plan-3 CAF 0.020 +956 plan-3 CAH 0.020 +956 plan-3 CAI 0.020 +956 plan-3 CAJ 0.020 +956 plan-3 CAL 0.020 +956 plan-3 CAZ 0.020 +956 plan-3 NAG 0.020 +956 plan-3 NAM 0.020 +956 plan-3 OAK 0.020 +956 plan-4 CAJ 0.020 +956 plan-4 CAN 0.020 +956 plan-4 CAR 0.020 +956 plan-4 NAM 0.020 +956 plan-5 CAO 0.020 +956 plan-5 CAQ 0.020 +956 plan-5 CAS 0.020 +956 plan-5 NAP 0.020 +956 plan-6 CAS 0.020 +956 plan-6 CAU 0.020 +956 plan-6 NAP 0.020 +956 plan-6 OAT 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +956 ring-1 CAA YES +956 ring-1 CAB YES +956 ring-1 CAC YES +956 ring-1 CAD YES +956 ring-1 CAE YES +956 ring-1 CAF YES +956 ring-2 NAM NO +956 ring-2 CAN NO +956 ring-2 CAO NO +956 ring-2 NAP NO +956 ring-2 CAQ NO +956 ring-2 CAR NO +956 ring-3 CAU YES +956 ring-3 SAV YES +956 ring-3 CAW YES +956 ring-3 CAX YES +956 ring-3 CAY YES +956 ring-4 CAE YES +956 ring-4 CAF YES +956 ring-4 NAG YES +956 ring-4 CAH YES +956 ring-4 CAI YES +956 ring-4 CAJ YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -956 SMILES_CANONICAL CACTVS 3.352 CN1C(=O)C(=C(N2CCN(CC2)C(=O)c3sccc3)c4ccccc14)C#N -956 SMILES CACTVS 3.352 CN1C(=O)C(=C(N2CCN(CC2)C(=O)c3sccc3)c4ccccc14)C#N -956 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 CN1c2ccccc2C(=C(C1=O)C#N)N3CCN(CC3)C(=O)c4cccs4 -956 SMILES "OpenEye OEToolkits" 1.7.0 CN1c2ccccc2C(=C(C1=O)C#N)N3CCN(CC3)C(=O)c4cccs4 -956 InChI InChI 1.03 InChI=1S/C20H18N4O2S/c1-22-16-6-3-2-5-14(16)18(15(13-21)19(22)25)23-8-10-24(11-9-23)20(26)17-7-4-12-27-17/h2-7,12H,8-11H2,1H3 -956 InChIKey InChI 1.03 GGGJOEPOPVIHEK-UHFFFAOYSA-N +956 SMILES_CANONICAL CACTVS 3.352 "CN1C(=O)C(=C(N2CCN(CC2)C(=O)c3sccc3)c4ccccc14)C#N" +956 SMILES CACTVS 3.352 "CN1C(=O)C(=C(N2CCN(CC2)C(=O)c3sccc3)c4ccccc14)C#N" +956 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN1c2ccccc2C(=C(C1=O)C#N)N3CCN(CC3)C(=O)c4cccs4" +956 SMILES "OpenEye OEToolkits" 1.7.0 "CN1c2ccccc2C(=C(C1=O)C#N)N3CCN(CC3)C(=O)c4cccs4" +956 InChI InChI 1.03 "InChI=1S/C20H18N4O2S/c1-22-16-6-3-2-5-14(16)18(15(13-21)19(22)25)23-8-10-24(11-9-23)20(26)17-7-4-12-27-17/h2-7,12H,8-11H2,1H3" +956 InChIKey InChI 1.03 GGGJOEPOPVIHEK-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -956 acedrg 243 "dictionary generator" -956 acedrg_database 11 "data source" -956 rdkit 2017.03.2 "Chemoinformatics tool" -956 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +956 acedrg 326 "dictionary generator" +956 acedrg_database 12 "data source" +956 rdkit 2023.03.3 "Chemoinformatics tool" +956 servalcat 0.4.120 'optimization tool' diff --git a/9/96D.cif b/9/96D.cif index d6f44eba5..e66fe8f78 100644 --- a/9/96D.cif +++ b/9/96D.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,98 +7,139 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -96D 96D N-[(5-cyanopyrazin-2-yl)carbamoyl]-3-(difluoromethoxy)benzene-1-sulfonamide NON-POLYMER 34 25 . -# +96D 96D "N-[(5-cyanopyrazin-2-yl)carbamoyl]-3-(difluoromethoxy)benzene-1-sulfonamide" NON-POLYMER 34 25 . + data_comp_96D -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -96D N3 N NH1 0 14.663 61.557 18.722 -96D C4 C C 0 14.898 61.793 20.052 -96D C8 C CR6 0 16.978 60.354 17.938 -96D C10 C CR16 0 19.007 61.612 18.084 -96D C13 C CR16 0 17.719 59.182 17.881 -96D C15 C CH1 0 19.836 57.246 18.943 -96D C20 C CR6 0 12.994 63.869 24.295 -96D C21 C CR16 0 13.671 64.794 23.519 -96D C24 C CSP 0 12.501 64.173 25.625 -96D C11 C CR16 0 19.755 60.445 18.031 -96D C12 C CR6 0 19.105 59.220 17.931 -96D C18 C CR16 0 13.197 62.307 22.628 -96D C23 C CR6 0 13.886 63.245 21.832 -96D C9 C CR16 0 17.621 61.580 18.036 -96D F16 F F 0 18.806 56.399 18.812 -96D F17 F F 0 20.922 56.463 18.889 -96D N19 N NRD6 0 12.759 62.633 23.852 -96D N2 N NH1 0 14.369 62.958 20.543 -96D N22 N NRD6 0 14.117 64.487 22.295 -96D N25 N NSP 0 12.130 64.390 26.692 -96D O14 O O2 0 19.854 58.073 17.876 -96D O5 O O 0 15.530 61.014 20.735 -96D O6 O O 0 14.798 59.093 18.563 -96D O7 O O 0 14.816 60.475 16.516 -96D S1 S S3 0 15.216 60.273 17.873 -96D H1 H H 0 14.175 62.131 18.291 -96D H2 H H 0 19.450 62.442 18.153 -96D H3 H H 0 17.280 58.354 17.813 -96D H4 H H 0 19.793 57.732 19.799 -96D H5 H H 0 13.825 65.661 23.854 -96D H6 H H 0 20.696 60.481 18.064 -96D H7 H H 0 13.037 61.439 22.304 -96D H8 H H 0 17.126 62.378 18.073 -96D H9 H H 0 14.337 63.642 19.976 +96D N3 N1 N NH1 0 14.674 61.594 18.635 +96D C4 C1 C C 0 14.699 61.633 20.023 +96D C8 C2 C CR6 0 17.046 60.428 18.025 +96D C10 C3 C CR16 0 19.072 61.661 18.271 +96D C13 C4 C CR16 0 17.747 59.246 18.231 +96D C15 C5 C CH1 0 19.624 56.922 18.728 +96D C20 C6 C CR6 0 13.187 64.049 24.340 +96D C21 C7 C CR16 0 13.068 64.861 23.226 +96D C24 C8 C CSP 0 12.843 64.543 25.660 +96D C11 C9 C CR16 0 19.779 60.493 18.482 +96D C12 C10 C CR6 0 19.121 59.272 18.464 +96D C18 C11 C CR16 0 13.933 62.330 23.054 +96D C23 C12 C CR6 0 13.827 63.149 21.914 +96D C9 C13 C CR16 0 17.709 61.644 18.039 +96D F16 F1 F F 0 19.346 56.522 17.482 +96D F17 F2 F F 0 20.672 56.180 19.102 +96D N19 N2 N N20 0 13.619 62.784 24.263 +96D N2 N3 N NH1 0 14.122 62.763 20.593 +96D N22 N4 N N20 0 13.381 64.403 22.014 +96D N25 N5 N NSP 0 12.571 64.931 26.700 +96D O14 O1 O O 0 20.015 58.218 18.698 +96D O5 O2 O O 0 15.218 60.757 20.682 +96D O6 O3 O O 0 14.772 59.158 18.227 +96D O7 O4 O O 0 15.086 60.748 16.360 +96D S1 S1 S S3 0 15.305 60.388 17.727 +96D H1 H1 H H 0 14.302 62.238 18.195 +96D H2 H2 H H 0 19.530 62.486 18.285 +96D H3 H3 H H 0 17.283 58.421 18.216 +96D H4 H4 H H 0 18.858 56.779 19.328 +96D H5 H5 H H 0 12.759 65.748 23.320 +96D H6 H6 H H 0 20.710 60.525 18.638 +96D H7 H7 H H 0 14.240 61.450 22.963 +96D H8 H8 H H 0 17.240 62.443 17.898 +96D H9 H9 H H 0 13.889 63.386 20.011 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +96D N3 N(SC[6a]OO)(CNO)(H) +96D C4 C(NC[6a]H)(NHS)(O) +96D C8 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>,1|O<2>} +96D C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|O<2>,1|S<4>} +96D C13 C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +96D C15 C(OC[6a])(F)2(H) +96D C20 C[6a](C[6a]N[6a]H)(N[6a]C[6a])(CN){1|C<3>,1|H<1>} +96D C21 C[6a](C[6a]N[6a]C)(N[6a]C[6a])(H){1|C<3>,1|N<3>} +96D C24 C(C[6a]C[6a]N[6a])(N) +96D C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +96D C12 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|H<1>,1|S<4>} +96D C18 C[6a](C[6a]N[6a]N)(N[6a]C[6a])(H){1|C<2>,1|C<3>} +96D C23 C[6a](C[6a]N[6a]H)(N[6a]C[6a])(NCH){1|C<3>,1|H<1>} +96D C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +96D F16 F(CFHO) +96D F17 F(CFHO) +96D N19 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|H<1>,1|N<2>,1|N<3>} +96D N2 N(C[6a]C[6a]N[6a])(CNO)(H) +96D N22 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<2>,1|H<1>,1|N<2>} +96D N25 N(CC[6a]) +96D O14 O(C[6a]C[6a]2)(CFFH) +96D O5 O(CNN) +96D O6 O(SC[6a]NO) +96D O7 O(SC[6a]NO) +96D S1 S(C[6a]C[6a]2)(NCH)(O)2 +96D H1 H(NCS) +96D H2 H(C[6a]C[6a]2) +96D H3 H(C[6a]C[6a]2) +96D H4 H(CFFO) +96D H5 H(C[6a]C[6a]N[6a]) +96D H6 H(C[6a]C[6a]2) +96D H7 H(C[6a]C[6a]N[6a]) +96D H8 H(C[6a]C[6a]2) +96D H9 H(NC[6a]C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -96D O7 S1 DOUBLE n 1.429 0.0100 1.429 0.0100 -96D C10 C9 DOUBLE y 1.383 0.0100 1.383 0.0100 -96D C8 C9 SINGLE y 1.384 0.0100 1.384 0.0100 -96D C10 C11 SINGLE y 1.382 0.0116 1.382 0.0116 -96D C8 S1 SINGLE n 1.762 0.0152 1.762 0.0152 -96D O6 S1 DOUBLE n 1.429 0.0100 1.429 0.0100 -96D N3 S1 SINGLE n 1.630 0.0155 1.630 0.0155 -96D C8 C13 DOUBLE y 1.384 0.0100 1.384 0.0100 -96D C11 C12 DOUBLE y 1.386 0.0109 1.386 0.0109 -96D C13 C12 SINGLE y 1.384 0.0105 1.384 0.0105 -96D C12 O14 SINGLE n 1.369 0.0100 1.369 0.0100 -96D C15 F16 SINGLE n 1.339 0.0165 1.339 0.0165 -96D N3 C4 SINGLE n 1.351 0.0200 1.351 0.0200 -96D C15 O14 SINGLE n 1.347 0.0121 1.347 0.0121 -96D C15 F17 SINGLE n 1.339 0.0165 1.339 0.0165 -96D C4 N2 SINGLE n 1.363 0.0173 1.363 0.0173 -96D C4 O5 DOUBLE n 1.212 0.0100 1.212 0.0100 -96D C23 N2 SINGLE n 1.404 0.0136 1.404 0.0136 -96D C23 N22 DOUBLE y 1.335 0.0160 1.335 0.0160 -96D C18 C23 SINGLE y 1.405 0.0124 1.405 0.0124 -96D C21 N22 SINGLE y 1.334 0.0106 1.334 0.0106 -96D C18 N19 DOUBLE y 1.334 0.0134 1.334 0.0134 -96D C20 C21 DOUBLE y 1.379 0.0115 1.379 0.0115 -96D C20 N19 SINGLE y 1.324 0.0159 1.324 0.0159 -96D C20 C24 SINGLE n 1.450 0.0100 1.450 0.0100 -96D C24 N25 TRIPLE n 1.149 0.0200 1.149 0.0200 -96D N3 H1 SINGLE n 1.016 0.0100 0.868 0.0105 -96D C10 H2 SINGLE n 1.082 0.0130 0.944 0.0165 -96D C13 H3 SINGLE n 1.082 0.0130 0.940 0.0147 -96D C15 H4 SINGLE n 1.089 0.0100 0.985 0.0104 -96D C21 H5 SINGLE n 1.082 0.0130 0.942 0.0200 -96D C11 H6 SINGLE n 1.082 0.0130 0.942 0.0163 -96D C18 H7 SINGLE n 1.082 0.0130 0.940 0.0115 -96D C9 H8 SINGLE n 1.082 0.0130 0.940 0.0163 -96D N2 H9 SINGLE n 1.016 0.0100 0.887 0.0200 +96D O7 S1 DOUBLE n 1.430 0.0100 1.430 0.0100 +96D C10 C9 DOUBLE y 1.384 0.0100 1.384 0.0100 +96D C8 C9 SINGLE y 1.386 0.0100 1.386 0.0100 +96D C10 C11 SINGLE y 1.382 0.0125 1.382 0.0125 +96D C8 S1 SINGLE n 1.762 0.0140 1.762 0.0140 +96D O6 S1 DOUBLE n 1.430 0.0100 1.430 0.0100 +96D N3 S1 SINGLE n 1.630 0.0167 1.630 0.0167 +96D C8 C13 DOUBLE y 1.388 0.0100 1.388 0.0100 +96D C11 C12 DOUBLE y 1.385 0.0121 1.385 0.0121 +96D C13 C12 SINGLE y 1.387 0.0100 1.387 0.0100 +96D C12 O14 SINGLE n 1.393 0.0100 1.393 0.0100 +96D C15 F16 SINGLE n 1.338 0.0158 1.338 0.0158 +96D N3 C4 SINGLE n 1.383 0.0100 1.383 0.0100 +96D C15 O14 SINGLE n 1.349 0.0114 1.349 0.0114 +96D C15 F17 SINGLE n 1.338 0.0158 1.338 0.0158 +96D C4 N2 SINGLE n 1.379 0.0128 1.379 0.0128 +96D C4 O5 DOUBLE n 1.212 0.0105 1.212 0.0105 +96D C23 N2 SINGLE n 1.401 0.0100 1.401 0.0100 +96D C23 N22 DOUBLE y 1.333 0.0100 1.333 0.0100 +96D C18 C23 SINGLE y 1.404 0.0100 1.404 0.0100 +96D C21 N22 SINGLE y 1.334 0.0106 1.334 0.0106 +96D C18 N19 DOUBLE y 1.328 0.0100 1.328 0.0100 +96D C20 C21 DOUBLE y 1.385 0.0100 1.385 0.0100 +96D C20 N19 SINGLE y 1.341 0.0100 1.341 0.0100 +96D C20 C24 SINGLE n 1.451 0.0100 1.451 0.0100 +96D C24 N25 TRIPLE n 1.143 0.0100 1.143 0.0100 +96D N3 H1 SINGLE n 1.013 0.0120 0.864 0.0200 +96D C10 H2 SINGLE n 1.085 0.0150 0.944 0.0172 +96D C13 H3 SINGLE n 1.085 0.0150 0.947 0.0100 +96D C15 H4 SINGLE n 1.092 0.0100 0.984 0.0100 +96D C21 H5 SINGLE n 1.085 0.0150 0.944 0.0200 +96D C11 H6 SINGLE n 1.085 0.0150 0.945 0.0200 +96D C18 H7 SINGLE n 1.085 0.0150 0.938 0.0150 +96D C9 H8 SINGLE n 1.085 0.0150 0.937 0.0168 +96D N2 H9 SINGLE n 1.013 0.0120 0.881 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -107,61 +147,62 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -96D S1 N3 C4 124.271 1.97 -96D S1 N3 H1 117.816 1.50 -96D C4 N3 H1 117.913 1.50 -96D N3 C4 N2 114.734 2.00 -96D N3 C4 O5 121.427 1.50 -96D N2 C4 O5 123.839 1.50 -96D C9 C8 S1 119.900 1.50 -96D C9 C8 C13 120.444 1.50 -96D S1 C8 C13 119.657 1.50 -96D C9 C10 C11 120.995 1.50 -96D C9 C10 H2 119.586 1.50 -96D C11 C10 H2 119.419 1.50 -96D C8 C13 C12 120.629 1.50 -96D C8 C13 H3 119.813 1.50 -96D C12 C13 H3 119.559 1.50 -96D F16 C15 O14 108.585 1.50 -96D F16 C15 F17 104.663 1.50 -96D F16 C15 H4 111.255 1.50 -96D O14 C15 F17 108.585 1.50 -96D O14 C15 H4 112.110 1.50 -96D F17 C15 H4 111.255 1.50 -96D C21 C20 N19 121.374 1.50 -96D C21 C20 C24 122.666 1.50 -96D N19 C20 C24 115.960 1.50 -96D N22 C21 C20 121.347 1.50 -96D N22 C21 H5 118.837 1.50 -96D C20 C21 H5 119.816 1.50 -96D C20 C24 N25 177.968 1.50 -96D C10 C11 C12 119.283 1.50 -96D C10 C11 H6 120.393 1.50 -96D C12 C11 H6 120.324 1.50 -96D C11 C12 C13 119.721 1.50 -96D C11 C12 O14 119.415 3.00 -96D C13 C12 O14 120.864 3.00 -96D C23 C18 N19 121.142 1.50 -96D C23 C18 H7 120.043 1.50 -96D N19 C18 H7 118.815 1.50 -96D N2 C23 N22 116.269 2.68 -96D N2 C23 C18 122.926 3.00 -96D N22 C23 C18 120.804 1.50 -96D C10 C9 C8 118.928 1.50 -96D C10 C9 H8 120.526 1.50 -96D C8 C9 H8 120.545 1.50 -96D C18 N19 C20 117.909 1.50 -96D C4 N2 C23 129.354 1.50 -96D C4 N2 H9 115.794 1.98 -96D C23 N2 H9 114.852 1.88 -96D C23 N22 C21 117.424 1.50 -96D C12 O14 C15 116.103 2.19 -96D O7 S1 C8 107.960 1.50 -96D O7 S1 O6 119.599 1.50 -96D O7 S1 N3 106.840 2.68 -96D C8 S1 O6 107.960 1.50 -96D C8 S1 N3 105.407 1.50 -96D O6 S1 N3 106.840 2.68 +96D S1 N3 C4 123.877 1.50 +96D S1 N3 H1 118.079 3.00 +96D C4 N3 H1 118.044 3.00 +96D N3 C4 N2 114.484 1.50 +96D N3 C4 O5 122.597 1.50 +96D N2 C4 O5 122.920 2.03 +96D C9 C8 S1 119.844 1.50 +96D C9 C8 C13 120.501 1.50 +96D S1 C8 C13 119.655 1.50 +96D C9 C10 C11 121.245 1.50 +96D C9 C10 H2 119.471 1.50 +96D C11 C10 H2 119.284 1.50 +96D C8 C13 C12 120.013 1.50 +96D C8 C13 H3 120.084 1.50 +96D C12 C13 H3 119.902 1.50 +96D F16 C15 O14 108.497 2.94 +96D F16 C15 F17 105.199 2.30 +96D F16 C15 H4 111.208 1.50 +96D O14 C15 F17 108.497 2.94 +96D O14 C15 H4 111.876 1.70 +96D F17 C15 H4 111.208 1.50 +96D C21 C20 N19 122.970 1.50 +96D C21 C20 C24 120.591 1.50 +96D N19 C20 C24 116.440 1.50 +96D N22 C21 C20 121.144 1.50 +96D N22 C21 H5 119.072 1.50 +96D C20 C21 H5 119.784 1.50 +96D C20 C24 N25 180.000 3.00 +96D C10 C11 C12 119.383 1.50 +96D C10 C11 H6 120.369 1.50 +96D C12 C11 H6 120.248 1.50 +96D C11 C12 C13 119.853 1.50 +96D C11 C12 O14 119.372 3.00 +96D C13 C12 O14 120.775 3.00 +96D C23 C18 N19 120.873 1.50 +96D C23 C18 H7 119.503 1.50 +96D N19 C18 H7 119.624 1.50 +96D N2 C23 N22 114.525 3.00 +96D N2 C23 C18 124.628 1.50 +96D N22 C23 C18 120.846 1.50 +96D C10 C9 C8 119.005 1.50 +96D C10 C9 H8 120.498 1.50 +96D C8 C9 H8 120.498 1.50 +96D C18 N19 C20 116.668 2.25 +96D C4 N2 C23 128.796 3.00 +96D C4 N2 H9 116.079 3.00 +96D C23 N2 H9 115.125 3.00 +96D C23 N22 C21 117.499 2.11 +96D C12 O14 C15 118.377 1.50 +96D O7 S1 C8 107.904 1.50 +96D O7 S1 O6 119.639 1.50 +96D O7 S1 N3 106.907 3.00 +96D C8 S1 O6 107.904 1.50 +96D C8 S1 N3 105.307 1.50 +96D O6 S1 N3 106.907 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -172,26 +213,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -96D sp2_sp2_3 N2 C4 N3 S1 180.000 5.0 2 -96D sp2_sp3_8 C4 N3 S1 O7 120.000 10.0 6 -96D sp2_sp2_1 C11 C12 O14 C15 180.000 5.0 2 -96D const_30 N19 C18 C23 N2 180.000 10.0 2 -96D const_33 C23 C18 N19 C20 0.000 10.0 2 -96D sp2_sp2_13 N22 C23 N2 C4 0.000 5.0 2 -96D const_28 N2 C23 N22 C21 180.000 10.0 2 -96D sp2_sp2_7 N3 C4 N2 C23 180.000 5.0 2 -96D const_sp2_sp2_3 S1 C8 C9 C10 180.000 5.0 2 -96D sp2_sp3_1 C9 C8 S1 O7 150.000 10.0 6 -96D const_36 C12 C13 C8 S1 180.000 10.0 2 -96D const_sp2_sp2_5 C11 C10 C9 C8 0.000 5.0 2 -96D const_sp2_sp2_9 C9 C10 C11 C12 0.000 5.0 2 -96D const_19 O14 C12 C13 C8 180.000 10.0 2 -96D sp3_sp3_1 F16 C15 O14 C12 180.000 10.0 3 -96D const_40 C24 C20 N19 C18 180.000 10.0 2 -96D const_23 C24 C20 C21 N22 180.000 10.0 2 -96D other_tor_1 N25 C24 C20 C21 90.000 10.0 1 -96D const_25 C20 C21 N22 C23 0.000 10.0 2 -96D const_14 C10 C11 C12 O14 180.000 10.0 2 +96D sp2_sp2_1 N2 C4 N3 S1 180.000 5.0 2 +96D sp2_sp3_1 C4 N3 S1 O7 120.000 20.0 6 +96D sp2_sp2_2 C11 C12 O14 C15 180.000 5.0 2 +96D const_0 N19 C18 C23 N2 180.000 0.0 1 +96D const_1 C23 C18 N19 C20 0.000 0.0 1 +96D sp2_sp2_3 N22 C23 N2 C4 0.000 5.0 2 +96D const_2 N2 C23 N22 C21 180.000 0.0 1 +96D sp2_sp2_4 N3 C4 N2 C23 180.000 5.0 2 +96D const_3 S1 C8 C9 C10 180.000 0.0 1 +96D sp2_sp3_2 C9 C8 S1 O7 150.000 20.0 6 +96D const_4 C12 C13 C8 S1 180.000 0.0 1 +96D const_5 C11 C10 C9 C8 0.000 0.0 1 +96D const_6 C9 C10 C11 C12 0.000 0.0 1 +96D const_7 O14 C12 C13 C8 180.000 0.0 1 +96D sp2_sp3_3 F16 C15 O14 C12 180.000 20.0 3 +96D const_8 C24 C20 N19 C18 180.000 0.0 1 +96D const_9 C24 C20 C21 N22 180.000 0.0 1 +96D const_10 C20 C21 N22 C23 0.000 0.0 1 +96D const_11 C10 C11 C12 O14 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -200,66 +241,87 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -96D chir_1 C15 F16 F17 O14 both -96D chir_2 S1 O7 O6 N3 both +96D chir_1 C15 F16 F17 O14 both +96D chir_2 S1 O7 O6 N3 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -96D plan-1 C10 0.020 -96D plan-1 C11 0.020 -96D plan-1 C12 0.020 -96D plan-1 C13 0.020 -96D plan-1 C8 0.020 -96D plan-1 C9 0.020 -96D plan-1 H2 0.020 -96D plan-1 H3 0.020 -96D plan-1 H6 0.020 -96D plan-1 H8 0.020 -96D plan-1 O14 0.020 -96D plan-1 S1 0.020 -96D plan-2 C18 0.020 -96D plan-2 C20 0.020 -96D plan-2 C21 0.020 -96D plan-2 C23 0.020 -96D plan-2 C24 0.020 -96D plan-2 H5 0.020 -96D plan-2 H7 0.020 -96D plan-2 N19 0.020 -96D plan-2 N2 0.020 -96D plan-2 N22 0.020 -96D plan-3 C4 0.020 -96D plan-3 H1 0.020 -96D plan-3 N3 0.020 -96D plan-3 S1 0.020 -96D plan-4 C4 0.020 -96D plan-4 N2 0.020 -96D plan-4 N3 0.020 -96D plan-4 O5 0.020 -96D plan-5 C23 0.020 -96D plan-5 C4 0.020 -96D plan-5 H9 0.020 -96D plan-5 N2 0.020 +96D plan-1 C10 0.020 +96D plan-1 C11 0.020 +96D plan-1 C12 0.020 +96D plan-1 C13 0.020 +96D plan-1 C8 0.020 +96D plan-1 C9 0.020 +96D plan-1 H2 0.020 +96D plan-1 H3 0.020 +96D plan-1 H6 0.020 +96D plan-1 H8 0.020 +96D plan-1 O14 0.020 +96D plan-1 S1 0.020 +96D plan-2 C18 0.020 +96D plan-2 C20 0.020 +96D plan-2 C21 0.020 +96D plan-2 C23 0.020 +96D plan-2 C24 0.020 +96D plan-2 H5 0.020 +96D plan-2 H7 0.020 +96D plan-2 N19 0.020 +96D plan-2 N2 0.020 +96D plan-2 N22 0.020 +96D plan-3 C4 0.020 +96D plan-3 H1 0.020 +96D plan-3 N3 0.020 +96D plan-3 S1 0.020 +96D plan-4 C4 0.020 +96D plan-4 N2 0.020 +96D plan-4 N3 0.020 +96D plan-4 O5 0.020 +96D plan-5 C23 0.020 +96D plan-5 C4 0.020 +96D plan-5 H9 0.020 +96D plan-5 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +96D ring-1 C8 YES +96D ring-1 C10 YES +96D ring-1 C13 YES +96D ring-1 C11 YES +96D ring-1 C12 YES +96D ring-1 C9 YES +96D ring-2 C20 YES +96D ring-2 C21 YES +96D ring-2 C18 YES +96D ring-2 C23 YES +96D ring-2 N19 YES +96D ring-2 N22 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -96D SMILES ACDLabs 12.01 N(C(Nc1cnc(C#N)cn1)=O)S(c2cc(ccc2)OC(F)F)(=O)=O -96D InChI InChI 1.03 InChI=1S/C13H9F2N5O4S/c14-12(15)24-9-2-1-3-10(4-9)25(22,23)20-13(21)19-11-7-17-8(5-16)6-18-11/h1-4,6-7,12H,(H2,18,19,20,21) -96D InChIKey InChI 1.03 OWMYCUOZBLTFPG-UHFFFAOYSA-N -96D SMILES_CANONICAL CACTVS 3.385 FC(F)Oc1cccc(c1)[S](=O)(=O)NC(=O)Nc2cnc(cn2)C#N -96D SMILES CACTVS 3.385 FC(F)Oc1cccc(c1)[S](=O)(=O)NC(=O)Nc2cnc(cn2)C#N -96D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc(cc(c1)S(=O)(=O)NC(=O)Nc2cnc(cn2)C#N)OC(F)F -96D SMILES "OpenEye OEToolkits" 2.0.6 c1cc(cc(c1)S(=O)(=O)NC(=O)Nc2cnc(cn2)C#N)OC(F)F +96D SMILES ACDLabs 12.01 "N(C(Nc1cnc(C#N)cn1)=O)S(c2cc(ccc2)OC(F)F)(=O)=O" +96D InChI InChI 1.03 "InChI=1S/C13H9F2N5O4S/c14-12(15)24-9-2-1-3-10(4-9)25(22,23)20-13(21)19-11-7-17-8(5-16)6-18-11/h1-4,6-7,12H,(H2,18,19,20,21)" +96D InChIKey InChI 1.03 OWMYCUOZBLTFPG-UHFFFAOYSA-N +96D SMILES_CANONICAL CACTVS 3.385 "FC(F)Oc1cccc(c1)[S](=O)(=O)NC(=O)Nc2cnc(cn2)C#N" +96D SMILES CACTVS 3.385 "FC(F)Oc1cccc(c1)[S](=O)(=O)NC(=O)Nc2cnc(cn2)C#N" +96D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)S(=O)(=O)NC(=O)Nc2cnc(cn2)C#N)OC(F)F" +96D SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)S(=O)(=O)NC(=O)Nc2cnc(cn2)C#N)OC(F)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -96D acedrg 243 "dictionary generator" -96D acedrg_database 11 "data source" -96D rdkit 2017.03.2 "Chemoinformatics tool" -96D refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +96D acedrg 326 "dictionary generator" +96D acedrg_database 12 "data source" +96D rdkit 2023.03.3 "Chemoinformatics tool" +96D servalcat 0.4.120 'optimization tool' diff --git a/9/97A.cif b/9/97A.cif index aa8ba12c5..252c06b7d 100644 --- a/9/97A.cif +++ b/9/97A.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,98 +7,139 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -97A 97A 4-[(2S,3S)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile NON-POLYMER 34 21 . -# +97A 97A "4-[(2S,3S)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile" NON-POLYMER 34 21 . + data_comp_97A -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -97A C5 C CH1 0 29.647 -0.529 3.347 -97A C8 C CH2 0 28.313 -1.221 3.094 -97A C13 C CR16 0 27.916 3.389 3.236 -97A C15 C CR6 0 26.108 4.773 4.051 -97A C20 C CT 0 24.151 3.738 5.367 -97A C1 C CH3 0 29.205 1.765 6.512 -97A C2 C CH2 0 29.177 0.476 5.706 -97A C3 C CH1 0 29.245 0.684 4.199 -97A O7 O OH1 0 30.541 -1.444 3.959 -97A C9 C CR5 0 27.339 -0.078 3.009 -97A O10 O O 0 26.248 -0.082 2.472 -97A N11 N NR5 0 27.909 0.992 3.652 -97A C12 C CR6 0 27.301 2.272 3.785 -97A C14 C CR16 0 27.319 4.631 3.371 -97A C16 C CSP 0 25.530 6.089 4.162 -97A N17 N NSP 0 25.066 7.139 4.209 -97A C18 C CR6 0 25.472 3.632 4.617 -97A C19 C CR16 0 26.096 2.386 4.469 -97A F21 F F 0 23.701 2.575 5.831 -97A F22 F F 0 24.224 4.536 6.428 -97A F23 F F 0 23.168 4.221 4.613 -97A H1 H H 0 30.042 -0.211 2.497 -97A H2 H H 0 28.327 -1.722 2.264 -97A H3 H H 0 28.080 -1.817 3.824 -97A H4 H H 0 28.732 3.302 2.777 -97A H5 H H 0 29.460 1.567 7.430 -97A H6 H H 0 28.321 2.173 6.504 -97A H7 H H 0 29.849 2.381 6.123 -97A H8 H H 0 28.356 -0.012 5.918 -97A H9 H H 0 29.932 -0.077 5.984 -97A H10 H H 0 29.865 1.416 3.995 -97A H11 H H 0 31.240 -1.033 4.213 -97A H12 H H 0 27.735 5.383 3.000 -97A H13 H H 0 25.693 1.614 4.835 +97A C5 C1 C CH1 0 29.604 -0.635 3.397 +97A C8 C2 C CH2 0 28.234 -1.284 3.375 +97A C13 C3 C CR16 0 28.046 3.475 3.668 +97A C15 C4 C CR6 0 26.139 4.779 4.369 +97A C20 C5 C CT 0 24.009 3.667 5.167 +97A C1 C6 C CH3 0 30.293 1.900 6.240 +97A C2 C7 C CH2 0 29.485 0.728 5.699 +97A C3 C8 C CH1 0 29.341 0.693 4.136 +97A O7 O1 O OH1 0 30.567 -1.513 3.958 +97A C9 C9 C CR5 0 27.309 -0.105 3.204 +97A O10 O2 O O 0 26.199 -0.130 2.703 +97A N11 N1 N NH0 0 27.962 1.016 3.686 +97A C12 C10 C CR6 0 27.334 2.298 3.875 +97A C14 C11 C CR16 0 27.443 4.694 3.878 +97A C16 C12 C CSP 0 25.575 6.089 4.584 +97A N17 N2 N NSP 0 25.128 7.128 4.754 +97A C18 C13 C CR6 0 25.420 3.604 4.637 +97A C19 C14 C CR16 0 26.045 2.378 4.406 +97A F21 F1 F F 0 23.448 2.484 5.375 +97A F22 F2 F F 0 23.923 4.278 6.338 +97A F23 F3 F F 0 23.174 4.282 4.346 +97A H1 H1 H H 0 29.887 -0.424 2.483 +97A H2 H2 H H 0 28.049 -1.755 4.203 +97A H3 H3 H H 0 28.148 -1.901 2.631 +97A H4 H4 H H 0 28.919 3.447 3.316 +97A H5 H5 H H 0 30.332 1.847 7.213 +97A H6 H6 H H 0 29.868 2.740 5.980 +97A H7 H7 H H 0 31.199 1.869 5.879 +97A H8 H8 H H 0 29.904 -0.107 6.000 +97A H9 H9 H H 0 28.583 0.761 6.087 +97A H10 H10 H H 0 29.947 1.362 3.730 +97A H11 H11 H H 0 31.333 -1.177 3.878 +97A H12 H12 H H 0 27.924 5.481 3.699 +97A H13 H13 H H 0 25.568 1.586 4.580 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +97A C5 C[5](C[5]C[5]HH)(C[5]N[5]CH)(OH)(H){1|C<3>,1|O<1>} +97A C8 C[5](C[5]C[5]HO)(C[5]N[5]O)(H)2{1|C<3>,1|C<4>,1|H<1>} +97A C13 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(H){1|C<2>,1|C<4>,1|H<1>,2|C<3>} +97A C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +97A C20 C(C[6a]C[6a]2)(F)3 +97A C1 C(CC[5]HH)(H)3 +97A C2 C(C[5]C[5]N[5]H)(CH3)(H)2 +97A C3 C[5](N[5]C[6a]C[5])(C[5]C[5]HO)(CCHH)(H){1|O<1>,2|C<3>,2|H<1>} +97A O7 O(C[5]C[5]2H)(H) +97A C9 C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){1|C<4>,1|O<2>,2|C<3>,2|H<1>} +97A O10 O(C[5]C[5]N[5]) +97A N11 N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]O){1|O<2>,2|C<3>,5|H<1>} +97A C12 C[6a](C[6a]C[6a]H)2(N[5]C[5]2){1|C<3>,1|O<1>,2|H<1>,4|C<4>} +97A C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +97A C16 C(C[6a]C[6a]2)(N) +97A N17 N(CC[6a]) +97A C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CF3){1|C<3>,1|H<1>,1|N<3>} +97A C19 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]C)(H){1|C<2>,1|C<4>,1|H<1>,2|C<3>} +97A F21 F(CC[6a]FF) +97A F22 F(CC[6a]FF) +97A F23 F(CC[6a]FF) +97A H1 H(C[5]C[5]2O) +97A H2 H(C[5]C[5]2H) +97A H3 H(C[5]C[5]2H) +97A H4 H(C[6a]C[6a]2) +97A H5 H(CCHH) +97A H6 H(CCHH) +97A H7 H(CCHH) +97A H8 H(CC[5]CH) +97A H9 H(CC[5]CH) +97A H10 H(C[5]C[5]N[5]C) +97A H11 H(OC[5]) +97A H12 H(C[6a]C[6a]2) +97A H13 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -97A C5 C8 SINGLE n 1.524 0.0101 1.524 0.0101 -97A C5 O7 SINGLE n 1.418 0.0100 1.418 0.0100 -97A C5 C3 SINGLE n 1.532 0.0110 1.532 0.0110 -97A C9 O10 DOUBLE n 1.216 0.0100 1.216 0.0100 -97A C8 C9 SINGLE n 1.504 0.0100 1.504 0.0100 -97A C9 N11 SINGLE n 1.369 0.0142 1.369 0.0142 -97A C13 C14 DOUBLE y 1.382 0.0100 1.382 0.0100 -97A C13 C12 SINGLE y 1.387 0.0100 1.387 0.0100 -97A C15 C14 SINGLE y 1.392 0.0100 1.392 0.0100 -97A C3 N11 SINGLE n 1.474 0.0100 1.474 0.0100 -97A N11 C12 SINGLE n 1.421 0.0100 1.421 0.0100 -97A C2 C3 SINGLE n 1.519 0.0100 1.519 0.0100 -97A C12 C19 DOUBLE y 1.387 0.0108 1.387 0.0108 -97A C20 F21 SINGLE n 1.329 0.0183 1.329 0.0183 -97A C15 C16 SINGLE n 1.440 0.0102 1.440 0.0102 -97A C15 C18 DOUBLE y 1.400 0.0153 1.400 0.0153 -97A C20 F23 SINGLE n 1.329 0.0183 1.329 0.0183 -97A C16 N17 TRIPLE n 1.149 0.0200 1.149 0.0200 -97A C18 C19 SINGLE y 1.393 0.0100 1.393 0.0100 -97A C20 C18 SINGLE n 1.509 0.0138 1.509 0.0138 -97A C20 F22 SINGLE n 1.329 0.0183 1.329 0.0183 -97A C1 C2 SINGLE n 1.518 0.0159 1.518 0.0159 -97A C5 H1 SINGLE n 1.089 0.0100 0.990 0.0111 -97A C8 H2 SINGLE n 1.089 0.0100 0.970 0.0100 -97A C8 H3 SINGLE n 1.089 0.0100 0.970 0.0100 -97A C13 H4 SINGLE n 1.082 0.0130 0.940 0.0144 -97A C1 H5 SINGLE n 1.089 0.0100 0.973 0.0146 -97A C1 H6 SINGLE n 1.089 0.0100 0.973 0.0146 -97A C1 H7 SINGLE n 1.089 0.0100 0.973 0.0146 -97A C2 H8 SINGLE n 1.089 0.0100 0.978 0.0200 -97A C2 H9 SINGLE n 1.089 0.0100 0.978 0.0200 -97A C3 H10 SINGLE n 1.089 0.0100 0.981 0.0193 -97A O7 H11 SINGLE n 0.970 0.0120 0.849 0.0200 -97A C14 H12 SINGLE n 1.082 0.0130 0.936 0.0143 -97A C19 H13 SINGLE n 1.082 0.0130 0.945 0.0101 +97A C5 C8 SINGLE n 1.518 0.0128 1.518 0.0128 +97A C5 O7 SINGLE n 1.416 0.0100 1.416 0.0100 +97A C5 C3 SINGLE n 1.535 0.0103 1.535 0.0103 +97A C9 O10 DOUBLE n 1.217 0.0100 1.217 0.0100 +97A C8 C9 SINGLE n 1.510 0.0100 1.510 0.0100 +97A C9 N11 SINGLE n 1.369 0.0128 1.369 0.0128 +97A C13 C14 DOUBLE y 1.377 0.0100 1.377 0.0100 +97A C13 C12 SINGLE y 1.387 0.0101 1.387 0.0101 +97A C15 C14 SINGLE y 1.396 0.0100 1.396 0.0100 +97A C3 N11 SINGLE n 1.476 0.0100 1.476 0.0100 +97A N11 C12 SINGLE n 1.423 0.0100 1.423 0.0100 +97A C2 C3 SINGLE n 1.528 0.0200 1.528 0.0200 +97A C12 C19 DOUBLE y 1.391 0.0112 1.391 0.0112 +97A C20 F21 SINGLE n 1.323 0.0200 1.323 0.0200 +97A C15 C16 SINGLE n 1.442 0.0100 1.442 0.0100 +97A C15 C18 DOUBLE y 1.401 0.0100 1.401 0.0100 +97A C20 F23 SINGLE n 1.323 0.0200 1.323 0.0200 +97A C16 N17 TRIPLE n 1.143 0.0104 1.143 0.0104 +97A C18 C19 SINGLE y 1.388 0.0144 1.388 0.0144 +97A C20 C18 SINGLE n 1.502 0.0100 1.502 0.0100 +97A C20 F22 SINGLE n 1.323 0.0200 1.323 0.0200 +97A C1 C2 SINGLE n 1.518 0.0149 1.518 0.0149 +97A C5 H1 SINGLE n 1.092 0.0100 0.980 0.0100 +97A C8 H2 SINGLE n 1.092 0.0100 0.970 0.0100 +97A C8 H3 SINGLE n 1.092 0.0100 0.970 0.0100 +97A C13 H4 SINGLE n 1.085 0.0150 0.942 0.0164 +97A C1 H5 SINGLE n 1.092 0.0100 0.976 0.0140 +97A C1 H6 SINGLE n 1.092 0.0100 0.976 0.0140 +97A C1 H7 SINGLE n 1.092 0.0100 0.976 0.0140 +97A C2 H8 SINGLE n 1.092 0.0100 0.982 0.0194 +97A C2 H9 SINGLE n 1.092 0.0100 0.982 0.0194 +97A C3 H10 SINGLE n 1.092 0.0100 0.989 0.0162 +97A O7 H11 SINGLE n 0.972 0.0180 0.839 0.0200 +97A C14 H12 SINGLE n 1.085 0.0150 0.940 0.0176 +97A C19 H13 SINGLE n 1.085 0.0150 0.941 0.0103 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -107,68 +147,69 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -97A C8 C5 O7 110.518 2.79 -97A C8 C5 C3 104.443 2.26 -97A C8 C5 H1 111.244 1.50 -97A O7 C5 C3 112.780 3.00 -97A O7 C5 H1 109.908 1.74 -97A C3 C5 H1 110.108 1.94 -97A C5 C8 C9 103.525 1.50 -97A C5 C8 H2 111.082 1.50 -97A C5 C8 H3 111.082 1.50 -97A C9 C8 H2 110.429 1.50 -97A C9 C8 H3 110.429 1.50 -97A H2 C8 H3 108.956 1.50 -97A C14 C13 C12 119.494 1.50 -97A C14 C13 H4 120.309 1.50 -97A C12 C13 H4 120.195 1.50 -97A C14 C15 C16 119.950 1.50 -97A C14 C15 C18 119.872 1.50 -97A C16 C15 C18 120.178 1.54 -97A F21 C20 F23 105.974 1.50 -97A F21 C20 C18 112.758 1.50 -97A F21 C20 F22 105.974 1.50 -97A F23 C20 C18 112.758 1.50 -97A F23 C20 F22 105.974 1.50 -97A C18 C20 F22 112.758 1.50 -97A C2 C1 H5 109.516 1.50 -97A C2 C1 H6 109.516 1.50 -97A C2 C1 H7 109.516 1.50 -97A H5 C1 H6 109.441 1.50 -97A H5 C1 H7 109.441 1.50 -97A H6 C1 H7 109.441 1.50 -97A C3 C2 C1 112.518 2.73 -97A C3 C2 H8 108.704 1.50 -97A C3 C2 H9 108.704 1.50 -97A C1 C2 H8 109.021 1.50 -97A C1 C2 H9 109.021 1.50 -97A H8 C2 H9 107.922 1.50 -97A C5 C3 N11 102.354 1.84 -97A C5 C3 C2 113.745 2.48 -97A C5 C3 H10 107.878 1.50 -97A N11 C3 C2 109.797 2.76 -97A N11 C3 H10 109.501 1.50 -97A C2 C3 H10 109.223 1.50 -97A C5 O7 H11 109.603 3.00 -97A O10 C9 C8 127.282 1.50 -97A O10 C9 N11 125.025 1.50 -97A C8 C9 N11 107.693 1.50 -97A C9 N11 C3 113.333 1.50 -97A C9 N11 C12 124.068 2.09 -97A C3 N11 C12 122.599 1.50 -97A C13 C12 N11 119.682 1.50 -97A C13 C12 C19 120.993 1.50 -97A N11 C12 C19 119.325 1.67 -97A C13 C14 C15 120.345 1.50 -97A C13 C14 H12 119.651 1.50 -97A C15 C14 H12 120.004 1.50 -97A C15 C16 N17 177.968 1.50 -97A C15 C18 C19 118.834 1.50 -97A C15 C18 C20 121.263 1.50 -97A C19 C18 C20 119.903 1.50 -97A C12 C19 C18 120.464 1.50 -97A C12 C19 H13 120.206 1.50 -97A C18 C19 H13 119.330 1.50 +97A C8 C5 O7 111.343 2.04 +97A C8 C5 C3 104.595 3.00 +97A C8 C5 H1 110.659 1.86 +97A O7 C5 C3 112.536 3.00 +97A O7 C5 H1 110.066 3.00 +97A C3 C5 H1 110.084 2.94 +97A C5 C8 C9 103.642 1.50 +97A C5 C8 H2 111.001 1.50 +97A C5 C8 H3 111.001 1.50 +97A C9 C8 H2 110.615 1.50 +97A C9 C8 H3 110.615 1.50 +97A H2 C8 H3 108.957 1.50 +97A C14 C13 C12 119.668 1.50 +97A C14 C13 H4 120.184 1.50 +97A C12 C13 H4 120.148 1.50 +97A C14 C15 C16 119.354 1.68 +97A C14 C15 C18 119.226 1.50 +97A C16 C15 C18 121.420 1.50 +97A F21 C20 F23 105.767 3.00 +97A F21 C20 C18 112.688 1.50 +97A F21 C20 F22 105.767 3.00 +97A F23 C20 C18 112.688 1.50 +97A F23 C20 F22 105.767 3.00 +97A C18 C20 F22 112.688 1.50 +97A C2 C1 H5 109.519 1.50 +97A C2 C1 H6 109.519 1.50 +97A C2 C1 H7 109.519 1.50 +97A H5 C1 H6 109.357 2.19 +97A H5 C1 H7 109.357 2.19 +97A H6 C1 H7 109.357 2.19 +97A C3 C2 C1 113.617 1.50 +97A C3 C2 H8 108.282 1.50 +97A C3 C2 H9 108.282 1.50 +97A C1 C2 H8 109.102 1.50 +97A C1 C2 H9 109.102 1.50 +97A H8 C2 H9 107.784 1.50 +97A C5 C3 N11 102.532 3.00 +97A C5 C3 C2 113.530 3.00 +97A C5 C3 H10 108.109 1.56 +97A N11 C3 C2 112.888 1.50 +97A N11 C3 H10 108.862 2.95 +97A C2 C3 H10 110.542 2.34 +97A C5 O7 H11 109.060 1.99 +97A O10 C9 C8 127.083 1.50 +97A O10 C9 N11 125.206 1.50 +97A C8 C9 N11 107.712 1.50 +97A C9 N11 C3 113.583 1.50 +97A C9 N11 C12 123.661 2.29 +97A C3 N11 C12 122.757 3.00 +97A C13 C12 N11 119.798 1.50 +97A C13 C12 C19 120.771 1.50 +97A N11 C12 C19 119.431 2.40 +97A C13 C14 C15 120.381 1.50 +97A C13 C14 H12 119.579 1.50 +97A C15 C14 H12 120.040 1.50 +97A C15 C16 N17 180.000 3.00 +97A C15 C18 C19 118.823 1.50 +97A C15 C18 C20 120.911 1.50 +97A C19 C18 C20 120.266 1.79 +97A C12 C19 C18 121.130 1.50 +97A C12 C19 H13 119.730 1.50 +97A C18 C19 H13 119.140 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -179,23 +220,23 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -97A sp3_sp3_4 O7 C5 C8 C9 -60.000 10.0 3 -97A sp3_sp3_17 C2 C3 C5 O7 180.000 10.0 3 -97A sp3_sp3_10 C8 C5 O7 H11 180.000 10.0 3 -97A sp2_sp2_6 C13 C12 N11 C9 0.000 5.0 2 -97A const_17 C13 C12 C19 C18 0.000 10.0 2 -97A const_15 C20 C18 C19 C12 180.000 10.0 2 -97A sp2_sp3_4 O10 C9 C8 C5 180.000 10.0 6 -97A const_23 N11 C12 C13 C14 180.000 10.0 2 -97A const_sp2_sp2_1 C12 C13 C14 C15 0.000 5.0 2 -97A const_sp2_sp2_6 C13 C14 C15 C16 180.000 5.0 2 -97A other_tor_1 N17 C16 C15 C14 90.000 10.0 1 -97A const_12 C16 C15 C18 C20 0.000 10.0 2 -97A sp2_sp3_13 C15 C18 C20 F21 150.000 10.0 6 -97A sp3_sp3_31 H5 C1 C2 C3 180.000 10.0 3 -97A sp3_sp3_22 C1 C2 C3 C5 180.000 10.0 3 -97A sp2_sp3_8 C9 N11 C3 C2 120.000 10.0 6 -97A sp2_sp2_3 O10 C9 N11 C3 180.000 5.0 2 +97A sp3_sp3_1 O7 C5 C8 C9 -60.000 10.0 3 +97A sp3_sp3_2 C2 C3 C5 O7 180.000 10.0 3 +97A sp3_sp3_3 C8 C5 O7 H11 180.000 10.0 3 +97A sp2_sp2_1 C13 C12 N11 C9 0.000 5.0 2 +97A const_0 C13 C12 C19 C18 0.000 0.0 1 +97A const_1 C20 C18 C19 C12 180.000 0.0 1 +97A sp2_sp3_1 O10 C9 C8 C5 180.000 20.0 6 +97A const_2 N11 C12 C13 C14 180.000 0.0 1 +97A const_3 C12 C13 C14 C15 0.000 0.0 1 +97A const_4 C13 C14 C15 C16 180.000 0.0 1 +97A const_5 C16 C15 C18 C20 0.000 0.0 1 +97A sp2_sp3_2 C15 C18 C20 F21 150.000 20.0 6 +97A sp3_sp3_4 H5 C1 C2 C3 180.000 10.0 3 +97A sp3_sp3_5 C1 C2 C3 C5 180.000 10.0 3 +97A sp2_sp3_3 C9 N11 C3 C2 120.000 20.0 6 +97A sp2_sp2_2 O10 C9 N11 C3 180.000 5.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -204,53 +245,73 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -97A chir_1 C5 O7 C3 C8 positive -97A chir_2 C20 F21 F23 F22 both -97A chir_3 C3 N11 C5 C2 positive +97A chir_1 C5 O7 C3 C8 positive +97A chir_2 C3 N11 C5 C2 positive +97A chir_3 C20 F21 F23 F22 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -97A plan-1 C12 0.020 -97A plan-1 C13 0.020 -97A plan-1 C14 0.020 -97A plan-1 C15 0.020 -97A plan-1 C16 0.020 -97A plan-1 C18 0.020 -97A plan-1 C19 0.020 -97A plan-1 C20 0.020 -97A plan-1 H12 0.020 -97A plan-1 H13 0.020 -97A plan-1 H4 0.020 -97A plan-1 N11 0.020 -97A plan-2 C8 0.020 -97A plan-2 C9 0.020 -97A plan-2 N11 0.020 -97A plan-2 O10 0.020 -97A plan-3 C12 0.020 -97A plan-3 C3 0.020 -97A plan-3 C9 0.020 -97A plan-3 N11 0.020 +97A plan-1 C12 0.020 +97A plan-1 C13 0.020 +97A plan-1 C14 0.020 +97A plan-1 C15 0.020 +97A plan-1 C16 0.020 +97A plan-1 C18 0.020 +97A plan-1 C19 0.020 +97A plan-1 C20 0.020 +97A plan-1 H12 0.020 +97A plan-1 H13 0.020 +97A plan-1 H4 0.020 +97A plan-1 N11 0.020 +97A plan-2 C8 0.020 +97A plan-2 C9 0.020 +97A plan-2 N11 0.020 +97A plan-2 O10 0.020 +97A plan-3 C12 0.020 +97A plan-3 C3 0.020 +97A plan-3 C9 0.020 +97A plan-3 N11 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +97A ring-1 C5 NO +97A ring-1 C8 NO +97A ring-1 C3 NO +97A ring-1 C9 NO +97A ring-1 N11 NO +97A ring-2 C13 YES +97A ring-2 C15 YES +97A ring-2 C12 YES +97A ring-2 C14 YES +97A ring-2 C18 YES +97A ring-2 C19 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -97A SMILES ACDLabs 12.01 C1(CC(N(C1CC)c2ccc(C#N)c(C(F)(F)F)c2)=O)O -97A InChI InChI 1.03 InChI=1S/C14H13F3N2O2/c1-2-11-12(20)6-13(21)19(11)9-4-3-8(7-18)10(5-9)14(15,16)17/h3-5,11-12,20H,2,6H2,1H3/t11-,12-/m0/s1 -97A InChIKey InChI 1.03 LJQBTMVNFWIQQC-RYUDHWBXSA-N -97A SMILES_CANONICAL CACTVS 3.385 CC[C@H]1[C@@H](O)CC(=O)N1c2ccc(C#N)c(c2)C(F)(F)F -97A SMILES CACTVS 3.385 CC[CH]1[CH](O)CC(=O)N1c2ccc(C#N)c(c2)C(F)(F)F -97A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC[C@H]1[C@H](CC(=O)N1c2ccc(c(c2)C(F)(F)F)C#N)O -97A SMILES "OpenEye OEToolkits" 2.0.6 CCC1C(CC(=O)N1c2ccc(c(c2)C(F)(F)F)C#N)O +97A SMILES ACDLabs 12.01 "C1(CC(N(C1CC)c2ccc(C#N)c(C(F)(F)F)c2)=O)O" +97A InChI InChI 1.03 "InChI=1S/C14H13F3N2O2/c1-2-11-12(20)6-13(21)19(11)9-4-3-8(7-18)10(5-9)14(15,16)17/h3-5,11-12,20H,2,6H2,1H3/t11-,12-/m0/s1" +97A InChIKey InChI 1.03 LJQBTMVNFWIQQC-RYUDHWBXSA-N +97A SMILES_CANONICAL CACTVS 3.385 "CC[C@H]1[C@@H](O)CC(=O)N1c2ccc(C#N)c(c2)C(F)(F)F" +97A SMILES CACTVS 3.385 "CC[CH]1[CH](O)CC(=O)N1c2ccc(C#N)c(c2)C(F)(F)F" +97A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@H]1[C@H](CC(=O)N1c2ccc(c(c2)C(F)(F)F)C#N)O" +97A SMILES "OpenEye OEToolkits" 2.0.6 "CCC1C(CC(=O)N1c2ccc(c(c2)C(F)(F)F)C#N)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -97A acedrg 243 "dictionary generator" -97A acedrg_database 11 "data source" -97A rdkit 2017.03.2 "Chemoinformatics tool" -97A refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +97A acedrg 326 "dictionary generator" +97A acedrg_database 12 "data source" +97A rdkit 2023.03.3 "Chemoinformatics tool" +97A servalcat 0.4.120 'optimization tool' diff --git a/9/97E.cif b/9/97E.cif index f6a1e6690..7deea881c 100644 --- a/9/97E.cif +++ b/9/97E.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,136 +7,194 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -97E 97E 1-[4-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]phenyl]-2-oxidanylidene-3~{H}-benzimidazole-5-carbonitrile NON-POLYMER 51 36 . -# +97E 97E "1-[4-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]phenyl]-2-oxidanylidene-3~{H}-benzimidazole-5-carbonitrile" NON-POLYMER 51 36 . + data_comp_97E -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -97E C4 C CR6 0 9.113 -3.746 19.235 -97E C5 C CR16 0 9.910 -4.119 18.155 -97E C6 C CR16 0 11.264 -3.849 18.239 -97E N1 N NRD6 0 11.810 -3.250 19.300 -97E N3 N NRD6 0 9.658 -3.133 20.300 -97E OBA O O 0 -0.640 -6.105 20.742 -97E CAZ C CR5 0 -0.350 -6.414 21.896 -97E NBB N NR5 0 -1.195 -6.886 22.856 -97E CBC C CR56 0 -0.491 -7.117 24.026 -97E CBH C CR16 0 -0.895 -7.594 25.280 -97E CBG C CR6 0 0.070 -7.719 26.278 -97E CBI C CSP 0 -0.303 -8.206 27.583 -97E NBJ N NSP 0 -0.580 -8.553 28.643 -97E CBF C CR16 0 1.406 -7.371 26.014 -97E CBE C CR16 0 1.802 -6.899 24.773 -97E CBD C CR56 0 0.838 -6.777 23.784 -97E NAY N NR5 0 0.925 -6.341 22.456 -97E CAV C CR6 0 2.108 -5.891 21.786 -97E CAW C CR16 0 2.512 -6.519 20.620 -97E CAX C CR16 0 3.649 -6.086 19.963 -97E CAU C CR16 0 2.825 -4.827 22.307 -97E CAT C CR16 0 3.965 -4.382 21.662 -97E CAS C CR6 0 4.411 -5.007 20.472 -97E CAI C CR5 0 5.619 -4.540 19.762 -97E NAJ N NRD5 0 5.603 -4.084 18.525 -97E NAK N NRD5 0 6.898 -3.738 18.187 -97E CAL C CR5 0 7.661 -3.987 19.223 -97E C2 C CR16 0 10.977 -2.920 20.288 -97E NAH N NT 0 6.904 -4.502 20.253 -97E CAC C CR6 0 7.341 -4.906 21.558 -97E CAB C CR6 0 7.721 -6.220 21.805 -97E CLA CL CL 0 7.668 -7.389 20.534 -97E CAG C CR16 0 8.144 -6.602 23.075 -97E CAF C CR16 0 8.187 -5.672 24.090 -97E CAE C CR16 0 7.811 -4.365 23.849 -97E CAD C CR16 0 7.387 -3.976 22.584 -97E H1 H H 0 9.538 -4.546 17.394 -97E H2 H H 0 11.822 -4.098 17.521 -97E H3 H H 0 -2.044 -7.016 22.736 -97E H4 H H 0 -1.799 -7.827 25.450 -97E H5 H H 0 2.052 -7.457 26.692 -97E H6 H H 0 2.699 -6.670 24.609 -97E H7 H H 0 2.014 -7.238 20.277 -97E H8 H H 0 3.921 -6.516 19.171 -97E H9 H H 0 2.538 -4.409 23.099 -97E H10 H H 0 4.451 -3.660 22.020 -97E H11 H H 0 11.343 -2.500 21.037 -97E H12 H H 0 8.399 -7.491 23.236 -97E H13 H H 0 8.472 -5.929 24.947 -97E H14 H H 0 7.841 -3.730 24.546 -97E H15 H H 0 7.132 -3.088 22.424 +97E C4 C1 C CR6 0 9.194 -4.107 19.107 +97E C5 C2 C CR16 0 9.816 -4.114 17.862 +97E C6 C3 C CR16 0 11.163 -3.820 17.819 +97E N1 N1 N N20 0 11.863 -3.492 18.905 +97E N3 N2 N N20 0 9.886 -3.741 20.201 +97E OBA O1 O O 0 -0.668 -5.663 20.878 +97E CAZ C4 C CR5 0 -0.433 -6.179 21.972 +97E NBB N3 N NH1 0 -1.360 -6.630 22.860 +97E CBC C5 C CR56 0 -0.730 -7.108 23.995 +97E CBH C6 C CR16 0 -1.239 -7.686 25.144 +97E CBG C7 C CR6 0 -0.332 -8.074 26.111 +97E CBI C8 C CSP 0 -0.811 -8.687 27.319 +97E NBJ N4 N NSP 0 -1.192 -9.174 28.280 +97E CBF C9 C CR16 0 1.043 -7.878 25.943 +97E CBE C10 C CR16 0 1.544 -7.297 24.801 +97E CBD C11 C CR56 0 0.640 -6.910 23.816 +97E NAY N5 N NH0 0 0.827 -6.292 22.573 +97E CAV C12 C CR6 0 2.086 -5.951 21.947 +97E CAW C13 C CR16 0 2.293 -6.212 20.604 +97E CAX C14 C CR16 0 3.474 -5.844 19.996 +97E CAU C15 C CR16 0 3.023 -5.214 22.649 +97E CAT C16 C CR16 0 4.209 -4.841 22.053 +97E CAS C17 C CR6 0 4.500 -5.173 20.708 +97E CAI C18 C CR5 0 5.714 -4.787 19.946 +97E NAJ N6 N N20 0 5.670 -4.609 18.645 +97E NAK N7 N N20 0 6.942 -4.323 18.202 +97E CAL C19 C CR5 0 7.745 -4.384 19.233 +97E C2 C20 C CR16 0 11.185 -3.474 20.048 +97E NAH N8 N NH0 0 7.022 -4.626 20.383 +97E CAC C21 C CR6 0 7.567 -4.867 21.699 +97E CAB C22 C CR6 0 8.469 -5.898 21.936 +97E CLA CL1 CL CL 0 8.740 -7.104 20.727 +97E CAG C23 C CR16 0 9.037 -6.079 23.191 +97E CAF C24 C CR16 0 8.812 -5.149 24.175 +97E CAE C25 C CR16 0 8.005 -4.067 23.923 +97E CAD C26 C CR16 0 7.430 -3.896 22.674 +97E H1 H1 H H 0 9.338 -4.356 17.079 +97E H2 H2 H H 0 11.604 -3.846 16.985 +97E H3 H3 H H 0 -2.234 -6.636 22.702 +97E H4 H4 H H 0 -2.165 -7.822 25.249 +97E H5 H5 H H 0 1.642 -8.149 26.622 +97E H6 H6 H H 0 2.469 -7.169 24.696 +97E H7 H7 H H 0 1.655 -6.700 20.116 +97E H8 H8 H H 0 3.614 -6.084 19.095 +97E H9 H9 H H 0 2.873 -5.005 23.553 +97E H10 H10 H H 0 4.837 -4.376 22.559 +97E H11 H11 H H 0 11.660 -3.245 20.824 +97E H12 H12 H H 0 9.587 -6.822 23.356 +97E H13 H13 H H 0 9.211 -5.254 25.020 +97E H14 H14 H H 0 7.851 -3.428 24.599 +97E H15 H15 H H 0 6.869 -3.165 22.518 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +97E C4 C[6a](C[5a]N[5a]2)(C[6a]C[6a]H)(N[6a]C[6a]){2|C<3>,2|H<1>,2|N<2>} +97E C5 C[6a](C[6a]C[5a]N[6a])(C[6a]N[6a]H)(H){1|C<3>,1|N<2>,1|N<3>} +97E C6 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<2>} +97E N1 N[6a](C[6a]C[6a]H)(C[6a]N[6a]H){1|C<3>,1|H<1>} +97E N3 N[6a](C[6a]C[5a]C[6a])(C[6a]N[6a]H){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +97E OBA O(C[5a]N[5a]2) +97E CAZ C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(O){4|C<3>} +97E NBB N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|H<1>,3|C<3>} +97E CBC C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<2>,1|H<1>,1|O<1>,2|C<3>} +97E CBH C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|N<3>,2|C<3>,2|H<1>} +97E CBG C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CN){1|C<3>,1|H<1>,1|N<3>} +97E CBI C(C[6a]C[6a]2)(N) +97E NBJ N(CC[6a]) +97E CBF C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<3>} +97E CBE C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<2>,1|N<3>,3|C<3>} +97E CBD C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|O<1>,3|C<3>,3|H<1>} +97E NAY N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[6a]C[6a]2){4|C<3>,4|H<1>} +97E CAV C[6a](N[5a]C[5a,6a]C[5a])(C[6a]C[6a]H)2{1|N<3>,1|O<1>,2|H<1>,3|C<3>} +97E CAW C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +97E CAX C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,2|N<3>} +97E CAU C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +97E CAT C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,2|N<3>} +97E CAS C[6a](C[5a]N[5a]2)(C[6a]C[6a]H)2{1|N<2>,2|H<1>,3|C<3>} +97E CAI C[5a](N[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,5|C<3>} +97E NAJ N[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]){4|C<3>} +97E NAK N[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]){1|N<2>,3|C<3>} +97E CAL C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C[6a])(N[5a]N[5a]){1|H<1>,5|C<3>} +97E C2 C[6a](N[6a]C[6a])2(H){1|H<1>,2|C<3>} +97E NAH N[5a](C[5a]C[6a]N[5a])2(C[6a]C[6a]2){1|Cl<1>,1|H<1>,1|N<2>,5|C<3>} +97E CAC C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(N[5a]C[5a]2){2|H<1>,2|N<2>,3|C<3>} +97E CAB C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(Cl){2|H<1>,3|C<3>} +97E CLA Cl(C[6a]C[6a]2) +97E CAG C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +97E CAF C[6a](C[6a]C[6a]H)2(H){1|Cl<1>,1|C<3>,1|H<1>} +97E CAE C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +97E CAD C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|Cl<1>,1|H<1>,3|C<3>} +97E H1 H(C[6a]C[6a]2) +97E H2 H(C[6a]C[6a]N[6a]) +97E H3 H(N[5a]C[5a,6a]C[5a]) +97E H4 H(C[6a]C[5a,6a]C[6a]) +97E H5 H(C[6a]C[6a]2) +97E H6 H(C[6a]C[5a,6a]C[6a]) +97E H7 H(C[6a]C[6a]2) +97E H8 H(C[6a]C[6a]2) +97E H9 H(C[6a]C[6a]2) +97E H10 H(C[6a]C[6a]2) +97E H11 H(C[6a]N[6a]2) +97E H12 H(C[6a]C[6a]2) +97E H13 H(C[6a]C[6a]2) +97E H14 H(C[6a]C[6a]2) +97E H15 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -97E C5 C6 DOUBLE y 1.381 0.0100 1.381 0.0100 -97E C4 C5 SINGLE y 1.392 0.0100 1.392 0.0100 -97E C6 N1 SINGLE y 1.330 0.0100 1.330 0.0100 -97E NAJ NAK SINGLE y 1.383 0.0100 1.383 0.0100 -97E NAK CAL DOUBLE y 1.310 0.0100 1.310 0.0100 -97E CAI NAJ DOUBLE y 1.318 0.0100 1.318 0.0100 -97E C4 CAL SINGLE n 1.470 0.0100 1.470 0.0100 -97E C4 N3 DOUBLE y 1.342 0.0100 1.342 0.0100 -97E CAL NAH SINGLE y 1.375 0.0100 1.375 0.0100 -97E N1 C2 DOUBLE y 1.327 0.0100 1.327 0.0100 -97E CAI NAH SINGLE y 1.375 0.0100 1.375 0.0100 -97E CAS CAI SINGLE n 1.476 0.0104 1.476 0.0104 -97E CAB CLA SINGLE n 1.727 0.0100 1.727 0.0100 -97E NAH CAC SINGLE n 1.433 0.0100 1.433 0.0100 -97E N3 C2 SINGLE y 1.331 0.0102 1.331 0.0102 -97E CAX CAS SINGLE y 1.414 0.0100 1.414 0.0100 -97E CAW CAX DOUBLE y 1.379 0.0100 1.379 0.0100 -97E CAT CAS DOUBLE y 1.414 0.0100 1.414 0.0100 -97E OBA CAZ DOUBLE n 1.229 0.0100 1.229 0.0100 -97E CAV CAW SINGLE y 1.380 0.0100 1.380 0.0100 -97E CAU CAT SINGLE y 1.379 0.0100 1.379 0.0100 -97E CAC CAB DOUBLE y 1.385 0.0100 1.385 0.0100 -97E CAB CAG SINGLE y 1.388 0.0100 1.388 0.0100 -97E CAC CAD SINGLE y 1.382 0.0100 1.382 0.0100 -97E CAV CAU DOUBLE y 1.380 0.0100 1.380 0.0100 -97E NAY CAV SINGLE n 1.431 0.0100 1.431 0.0100 -97E CAZ NAY SINGLE y 1.388 0.0147 1.388 0.0147 -97E CAZ NBB SINGLE y 1.362 0.0100 1.362 0.0100 -97E CBD NAY SINGLE y 1.401 0.0100 1.401 0.0100 -97E CAG CAF DOUBLE y 1.374 0.0100 1.374 0.0100 -97E CAE CAD DOUBLE y 1.386 0.0100 1.386 0.0100 -97E NBB CBC SINGLE y 1.386 0.0100 1.386 0.0100 -97E CBC CBD DOUBLE y 1.392 0.0100 1.392 0.0100 -97E CBE CBD SINGLE y 1.380 0.0100 1.380 0.0100 -97E CAF CAE SINGLE y 1.377 0.0126 1.377 0.0126 -97E CBC CBH SINGLE y 1.398 0.0200 1.398 0.0200 -97E CBF CBE DOUBLE y 1.378 0.0106 1.378 0.0106 -97E CBH CBG DOUBLE y 1.392 0.0107 1.392 0.0107 -97E CBG CBF SINGLE y 1.399 0.0124 1.399 0.0124 -97E CBG CBI SINGLE n 1.442 0.0100 1.442 0.0100 -97E CBI NBJ TRIPLE n 1.149 0.0200 1.149 0.0200 -97E C5 H1 SINGLE n 1.082 0.0130 0.948 0.0100 -97E C6 H2 SINGLE n 1.082 0.0130 0.943 0.0147 -97E NBB H3 SINGLE n 1.016 0.0100 0.867 0.0119 -97E CBH H4 SINGLE n 1.082 0.0130 0.949 0.0200 -97E CBF H5 SINGLE n 1.082 0.0130 0.941 0.0161 -97E CBE H6 SINGLE n 1.082 0.0130 0.940 0.0168 -97E CAW H7 SINGLE n 1.082 0.0130 0.940 0.0133 -97E CAX H8 SINGLE n 1.082 0.0130 0.941 0.0157 -97E CAU H9 SINGLE n 1.082 0.0130 0.940 0.0133 -97E CAT H10 SINGLE n 1.082 0.0130 0.941 0.0157 -97E C2 H11 SINGLE n 1.082 0.0130 0.933 0.0100 -97E CAG H12 SINGLE n 1.082 0.0130 0.939 0.0138 -97E CAF H13 SINGLE n 1.082 0.0130 0.939 0.0165 -97E CAE H14 SINGLE n 1.082 0.0130 0.943 0.0172 -97E CAD H15 SINGLE n 1.082 0.0130 0.937 0.0130 +97E C5 C6 DOUBLE y 1.381 0.0102 1.381 0.0102 +97E C4 C5 SINGLE y 1.390 0.0100 1.390 0.0100 +97E C6 N1 SINGLE y 1.333 0.0100 1.333 0.0100 +97E NAJ NAK SINGLE y 1.383 0.0100 1.383 0.0100 +97E NAK CAL DOUBLE y 1.309 0.0100 1.309 0.0100 +97E CAI NAJ DOUBLE y 1.313 0.0105 1.313 0.0105 +97E C4 CAL SINGLE n 1.471 0.0100 1.471 0.0100 +97E C4 N3 DOUBLE y 1.344 0.0123 1.344 0.0123 +97E CAL NAH SINGLE y 1.369 0.0100 1.369 0.0100 +97E N1 C2 DOUBLE y 1.328 0.0100 1.328 0.0100 +97E CAI NAH SINGLE y 1.375 0.0100 1.375 0.0100 +97E CAS CAI SINGLE n 1.473 0.0100 1.473 0.0100 +97E CAB CLA SINGLE n 1.728 0.0100 1.728 0.0100 +97E NAH CAC SINGLE n 1.439 0.0100 1.439 0.0100 +97E N3 C2 SINGLE y 1.334 0.0100 1.334 0.0100 +97E CAX CAS SINGLE y 1.414 0.0100 1.414 0.0100 +97E CAW CAX DOUBLE y 1.379 0.0100 1.379 0.0100 +97E CAT CAS DOUBLE y 1.414 0.0100 1.414 0.0100 +97E OBA CAZ DOUBLE n 1.231 0.0100 1.231 0.0100 +97E CAV CAW SINGLE y 1.381 0.0100 1.381 0.0100 +97E CAU CAT SINGLE y 1.379 0.0100 1.379 0.0100 +97E CAC CAB DOUBLE y 1.385 0.0100 1.385 0.0100 +97E CAB CAG SINGLE y 1.389 0.0105 1.389 0.0105 +97E CAC CAD SINGLE y 1.381 0.0100 1.381 0.0100 +97E CAV CAU DOUBLE y 1.381 0.0100 1.381 0.0100 +97E NAY CAV SINGLE n 1.436 0.0100 1.436 0.0100 +97E CAZ NAY SINGLE y 1.392 0.0108 1.392 0.0108 +97E CAZ NBB SINGLE y 1.362 0.0100 1.362 0.0100 +97E CBD NAY SINGLE y 1.392 0.0100 1.392 0.0100 +97E CAG CAF DOUBLE y 1.375 0.0100 1.375 0.0100 +97E CAE CAD DOUBLE y 1.386 0.0100 1.386 0.0100 +97E NBB CBC SINGLE y 1.387 0.0100 1.387 0.0100 +97E CBC CBD DOUBLE y 1.395 0.0100 1.395 0.0100 +97E CBE CBD SINGLE y 1.388 0.0100 1.388 0.0100 +97E CAF CAE SINGLE y 1.376 0.0129 1.376 0.0129 +97E CBC CBH SINGLE y 1.384 0.0100 1.384 0.0100 +97E CBF CBE DOUBLE y 1.375 0.0100 1.375 0.0100 +97E CBH CBG DOUBLE y 1.384 0.0100 1.384 0.0100 +97E CBG CBF SINGLE y 1.402 0.0118 1.402 0.0118 +97E CBG CBI SINGLE n 1.437 0.0100 1.437 0.0100 +97E CBI NBJ TRIPLE n 1.143 0.0104 1.143 0.0104 +97E C5 H1 SINGLE n 1.085 0.0150 0.949 0.0100 +97E C6 H2 SINGLE n 1.085 0.0150 0.944 0.0153 +97E NBB H3 SINGLE n 1.013 0.0120 0.888 0.0200 +97E CBH H4 SINGLE n 1.085 0.0150 0.942 0.0197 +97E CBF H5 SINGLE n 1.085 0.0150 0.944 0.0168 +97E CBE H6 SINGLE n 1.085 0.0150 0.941 0.0169 +97E CAW H7 SINGLE n 1.085 0.0150 0.940 0.0136 +97E CAX H8 SINGLE n 1.085 0.0150 0.944 0.0198 +97E CAU H9 SINGLE n 1.085 0.0150 0.940 0.0136 +97E CAT H10 SINGLE n 1.085 0.0150 0.944 0.0198 +97E C2 H11 SINGLE n 1.085 0.0150 0.938 0.0101 +97E CAG H12 SINGLE n 1.085 0.0150 0.939 0.0138 +97E CAF H13 SINGLE n 1.085 0.0150 0.940 0.0189 +97E CAE H14 SINGLE n 1.085 0.0150 0.943 0.0182 +97E CAD H15 SINGLE n 1.085 0.0150 0.934 0.0132 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -145,95 +202,96 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -97E C5 C4 CAL 120.874 1.50 -97E C5 C4 N3 121.439 1.50 -97E CAL C4 N3 117.687 1.60 -97E C6 C5 C4 118.283 1.50 -97E C6 C5 H1 120.970 1.50 -97E C4 C5 H1 120.747 1.50 -97E C5 C6 N1 122.324 1.50 -97E C5 C6 H2 118.851 1.50 -97E N1 C6 H2 118.825 1.50 -97E C6 N1 C2 114.938 1.50 -97E C4 N3 C2 117.869 1.51 -97E OBA CAZ NAY 125.448 2.16 -97E OBA CAZ NBB 127.499 1.50 -97E NAY CAZ NBB 107.053 1.50 -97E CAZ NBB CBC 109.581 1.50 -97E CAZ NBB H3 124.197 1.80 -97E CBC NBB H3 126.223 1.53 -97E NBB CBC CBD 107.484 1.50 -97E NBB CBC CBH 131.131 1.50 -97E CBD CBC CBH 121.385 1.50 -97E CBC CBH CBG 119.105 1.50 -97E CBC CBH H4 120.723 1.50 -97E CBG CBH H4 120.173 1.50 -97E CBH CBG CBF 120.592 1.50 -97E CBH CBG CBI 119.678 1.50 -97E CBF CBG CBI 119.730 1.50 -97E CBG CBI NBJ 177.968 1.50 -97E CBE CBF CBG 121.059 1.50 -97E CBE CBF H5 119.003 1.50 -97E CBG CBF H5 119.938 1.50 -97E CBD CBE CBF 116.961 1.50 -97E CBD CBE H6 121.704 1.50 -97E CBF CBE H6 121.335 1.50 -97E NAY CBD CBC 108.009 1.50 -97E NAY CBD CBE 131.092 1.50 -97E CBC CBD CBE 120.898 1.50 -97E CAV NAY CAZ 125.929 2.29 -97E CAV NAY CBD 126.198 1.87 -97E CAZ NAY CBD 107.873 1.50 -97E CAW CAV CAU 120.659 1.50 -97E CAW CAV NAY 119.670 1.50 -97E CAU CAV NAY 119.670 1.50 -97E CAX CAW CAV 119.575 1.50 -97E CAX CAW H7 120.258 1.50 -97E CAV CAW H7 120.167 1.50 -97E CAS CAX CAW 120.789 1.50 -97E CAS CAX H8 119.593 1.50 -97E CAW CAX H8 119.618 1.50 -97E CAT CAU CAV 119.575 1.50 -97E CAT CAU H9 120.258 1.50 -97E CAV CAU H9 120.167 1.50 -97E CAS CAT CAU 120.789 1.50 -97E CAS CAT H10 119.593 1.50 -97E CAU CAT H10 119.618 1.50 -97E CAI CAS CAX 120.694 2.66 -97E CAI CAS CAT 120.694 2.66 -97E CAX CAS CAT 118.613 1.50 -97E NAJ CAI NAH 110.160 1.50 -97E NAJ CAI CAS 123.968 1.50 -97E NAH CAI CAS 125.872 1.88 -97E NAK NAJ CAI 107.655 1.50 -97E NAJ NAK CAL 107.430 1.50 -97E NAK CAL C4 124.311 1.50 -97E NAK CAL NAH 110.620 1.50 -97E C4 CAL NAH 125.069 2.23 -97E N1 C2 N3 125.147 1.50 -97E N1 C2 H11 117.741 1.50 -97E N3 C2 H11 117.112 1.50 -97E CAL NAH CAI 105.749 1.50 -97E CAL NAH CAC 127.407 2.07 -97E CAI NAH CAC 127.256 2.10 -97E NAH CAC CAB 120.396 1.50 -97E NAH CAC CAD 120.069 1.50 -97E CAB CAC CAD 119.535 1.64 -97E CLA CAB CAC 119.698 1.50 -97E CLA CAB CAG 119.928 1.50 -97E CAC CAB CAG 120.374 1.50 -97E CAB CAG CAF 119.704 1.50 -97E CAB CAG H12 119.960 1.50 -97E CAF CAG H12 120.337 1.50 -97E CAG CAF CAE 120.294 1.50 -97E CAG CAF H13 119.732 1.50 -97E CAE CAF H13 119.974 1.50 -97E CAD CAE CAF 120.564 1.50 -97E CAD CAE H14 119.553 1.50 -97E CAF CAE H14 119.883 1.50 -97E CAC CAD CAE 119.530 1.50 -97E CAC CAD H15 120.080 1.50 -97E CAE CAD H15 120.391 1.50 +97E C5 C4 CAL 120.772 3.00 +97E C5 C4 N3 121.869 1.50 +97E CAL C4 N3 117.359 3.00 +97E C6 C5 C4 117.891 1.50 +97E C6 C5 H1 121.536 1.50 +97E C4 C5 H1 120.572 1.50 +97E C5 C6 N1 122.739 1.50 +97E C5 C6 H2 118.474 1.50 +97E N1 C6 H2 118.787 1.50 +97E C6 N1 C2 115.206 1.75 +97E C4 N3 C2 116.593 1.50 +97E OBA CAZ NAY 125.292 3.00 +97E OBA CAZ NBB 127.580 1.50 +97E NAY CAZ NBB 107.128 1.50 +97E CAZ NBB CBC 109.623 1.50 +97E CAZ NBB H3 123.932 3.00 +97E CBC NBB H3 126.444 3.00 +97E NBB CBC CBD 107.203 1.50 +97E NBB CBC CBH 131.552 1.53 +97E CBD CBC CBH 121.245 1.50 +97E CBC CBH CBG 117.609 1.50 +97E CBC CBH H4 120.761 1.50 +97E CBG CBH H4 121.630 1.50 +97E CBH CBG CBF 122.067 1.50 +97E CBH CBG CBI 118.999 1.50 +97E CBF CBG CBI 118.934 1.50 +97E CBG CBI NBJ 180.000 3.00 +97E CBE CBF CBG 121.045 1.50 +97E CBE CBF H5 119.177 1.50 +97E CBG CBF H5 119.779 1.50 +97E CBD CBE CBF 117.096 1.50 +97E CBD CBE H6 121.700 1.50 +97E CBF CBE H6 121.204 1.50 +97E NAY CBD CBC 108.097 1.50 +97E NAY CBD CBE 130.965 1.50 +97E CBC CBD CBE 120.938 1.50 +97E CAV NAY CAZ 125.244 3.00 +97E CAV NAY CBD 126.806 3.00 +97E CAZ NAY CBD 107.949 1.50 +97E CAW CAV CAU 120.654 1.50 +97E CAW CAV NAY 119.675 1.50 +97E CAU CAV NAY 119.675 1.50 +97E CAX CAW CAV 119.518 1.50 +97E CAX CAW H7 120.191 1.50 +97E CAV CAW H7 120.292 1.50 +97E CAS CAX CAW 120.862 1.50 +97E CAS CAX H8 119.602 1.50 +97E CAW CAX H8 119.536 1.50 +97E CAT CAU CAV 119.518 1.50 +97E CAT CAU H9 120.191 1.50 +97E CAV CAU H9 120.292 1.50 +97E CAS CAT CAU 120.862 1.50 +97E CAS CAT H10 119.602 1.50 +97E CAU CAT H10 119.536 1.50 +97E CAI CAS CAX 120.709 3.00 +97E CAI CAS CAT 120.709 3.00 +97E CAX CAS CAT 118.583 1.50 +97E NAJ CAI NAH 109.897 1.50 +97E NAJ CAI CAS 123.473 1.50 +97E NAH CAI CAS 126.629 1.57 +97E NAK NAJ CAI 107.616 1.50 +97E NAJ NAK CAL 107.433 1.50 +97E NAK CAL C4 123.216 1.50 +97E NAK CAL NAH 110.269 1.50 +97E C4 CAL NAH 126.507 1.50 +97E N1 C2 N3 125.703 1.50 +97E N1 C2 H11 117.498 1.50 +97E N3 C2 H11 116.800 1.50 +97E CAL NAH CAI 104.784 1.50 +97E CAL NAH CAC 127.785 3.00 +97E CAI NAH CAC 127.431 2.30 +97E NAH CAC CAB 120.789 1.50 +97E NAH CAC CAD 119.821 1.50 +97E CAB CAC CAD 119.390 2.74 +97E CLA CAB CAC 119.519 1.50 +97E CLA CAB CAG 119.657 1.50 +97E CAC CAB CAG 120.824 1.50 +97E CAB CAG CAF 119.350 1.50 +97E CAB CAG H12 120.192 1.50 +97E CAF CAG H12 120.457 1.50 +97E CAG CAF CAE 120.219 1.50 +97E CAG CAF H13 119.757 1.50 +97E CAE CAF H13 120.024 1.50 +97E CAD CAE CAF 120.413 1.50 +97E CAD CAE H14 119.641 1.50 +97E CAF CAE H14 119.946 1.50 +97E CAC CAD CAE 119.803 1.50 +97E CAC CAD H15 119.889 1.50 +97E CAE CAD H15 120.308 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -244,125 +302,173 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -97E const_sp2_sp2_3 CAL C4 C5 C6 180.000 5.0 2 -97E sp2_sp2_2 C5 C4 CAL NAK 0.000 5.0 2 -97E const_96 C5 C4 N3 C2 0.000 10.0 2 -97E other_tor_1 NBJ CBI CBG CBH 90.000 10.0 1 -97E const_89 CBE CBF CBG CBI 180.000 10.0 2 -97E const_84 CBD CBE CBF CBG 0.000 10.0 2 -97E const_82 NAY CBD CBE CBF 180.000 10.0 2 -97E const_69 CBC CBD NAY CAV 180.000 10.0 2 -97E sp2_sp2_13 CAW CAV NAY CAZ 180.000 5.0 2 -97E const_44 CAU CAV CAW CAX 0.000 10.0 2 -97E const_106 CAT CAU CAV CAW 0.000 10.0 2 -97E const_48 CAV CAW CAX CAS 0.000 10.0 2 -97E const_54 CAI CAS CAX CAW 180.000 10.0 2 -97E const_sp2_sp2_5 C4 C5 C6 N1 0.000 5.0 2 -97E const_60 CAS CAT CAU CAV 0.000 10.0 2 -97E const_58 CAI CAS CAT CAU 180.000 10.0 2 -97E sp2_sp2_7 NAJ CAI CAS CAX 0.000 5.0 2 -97E const_35 NAH CAI NAJ NAK 0.000 10.0 2 -97E const_98 NAJ CAI NAH CAL 0.000 10.0 2 -97E const_37 CAI NAJ NAK CAL 0.000 10.0 2 -97E const_39 C4 CAL NAK NAJ 180.000 10.0 2 -97E const_40 NAK CAL NAH CAI 0.000 10.0 2 -97E sp2_sp2_9 CAB CAC NAH CAL 180.000 5.0 2 -97E const_18 CLA CAB CAC NAH 0.000 10.0 2 -97E const_104 NAH CAC CAD CAE 180.000 10.0 2 -97E const_sp2_sp2_9 C5 C6 N1 C2 0.000 5.0 2 -97E const_21 CLA CAB CAG CAF 180.000 10.0 2 -97E const_23 CAE CAF CAG CAB 0.000 10.0 2 -97E const_27 CAD CAE CAF CAG 0.000 10.0 2 -97E const_31 CAC CAD CAE CAF 0.000 10.0 2 -97E const_11 N3 C2 N1 C6 0.000 10.0 2 -97E const_13 N1 C2 N3 C4 0.000 10.0 2 -97E const_67 OBA CAZ NAY CAV 0.000 10.0 2 -97E const_112 OBA CAZ NBB CBC 180.000 10.0 2 -97E const_76 CBD CBC NBB CAZ 0.000 10.0 2 -97E const_72 NBB CBC CBD NAY 0.000 10.0 2 -97E const_116 NBB CBC CBH CBG 180.000 10.0 2 -97E const_94 CBI CBG CBH CBC 180.000 10.0 2 +97E const_0 CAL C4 C5 C6 180.000 0.0 1 +97E sp2_sp2_1 C5 C4 CAL NAK 0.000 5.0 2 +97E const_1 C5 C4 N3 C2 0.000 0.0 1 +97E const_2 CBE CBF CBG CBI 180.000 0.0 1 +97E const_3 CBD CBE CBF CBG 0.000 0.0 1 +97E const_4 NAY CBD CBE CBF 180.000 0.0 1 +97E const_5 CBC CBD NAY CAV 180.000 0.0 1 +97E sp2_sp2_2 CAW CAV NAY CAZ 180.000 5.0 2 +97E const_6 CAU CAV CAW CAX 0.000 0.0 1 +97E const_7 CAT CAU CAV CAW 0.000 0.0 1 +97E const_8 CAV CAW CAX CAS 0.000 0.0 1 +97E const_9 CAI CAS CAX CAW 180.000 0.0 1 +97E const_10 C4 C5 C6 N1 0.000 0.0 1 +97E const_11 CAS CAT CAU CAV 0.000 0.0 1 +97E const_12 CAI CAS CAT CAU 180.000 0.0 1 +97E sp2_sp2_3 NAJ CAI CAS CAX 0.000 5.0 2 +97E const_13 NAH CAI NAJ NAK 0.000 0.0 1 +97E const_14 NAJ CAI NAH CAL 0.000 0.0 1 +97E const_15 CAI NAJ NAK CAL 0.000 0.0 1 +97E const_16 C4 CAL NAK NAJ 180.000 0.0 1 +97E const_17 NAK CAL NAH CAI 0.000 0.0 1 +97E sp2_sp2_4 CAB CAC NAH CAL 180.000 5.0 2 +97E const_18 CLA CAB CAC NAH 0.000 0.0 1 +97E const_19 NAH CAC CAD CAE 180.000 0.0 1 +97E const_20 C5 C6 N1 C2 0.000 0.0 1 +97E const_21 CLA CAB CAG CAF 180.000 0.0 1 +97E const_22 CAE CAF CAG CAB 0.000 0.0 1 +97E const_23 CAD CAE CAF CAG 0.000 0.0 1 +97E const_24 CAC CAD CAE CAF 0.000 0.0 1 +97E const_25 N3 C2 N1 C6 0.000 0.0 1 +97E const_26 N1 C2 N3 C4 0.000 0.0 1 +97E const_27 OBA CAZ NAY CAV 0.000 0.0 1 +97E const_28 OBA CAZ NBB CBC 180.000 0.0 1 +97E const_29 CBD CBC NBB CAZ 0.000 0.0 1 +97E const_30 NBB CBC CBD NAY 0.000 0.0 1 +97E const_31 NBB CBC CBH CBG 180.000 0.0 1 +97E const_32 CBI CBG CBH CBC 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -97E plan-1 CAV 0.020 -97E plan-1 CAZ 0.020 -97E plan-1 CBC 0.020 -97E plan-1 CBD 0.020 -97E plan-1 CBE 0.020 -97E plan-1 CBF 0.020 -97E plan-1 CBG 0.020 -97E plan-1 CBH 0.020 -97E plan-1 CBI 0.020 -97E plan-1 H3 0.020 -97E plan-1 H4 0.020 -97E plan-1 H5 0.020 -97E plan-1 H6 0.020 -97E plan-1 NAY 0.020 -97E plan-1 NBB 0.020 -97E plan-1 OBA 0.020 -97E plan-2 C2 0.020 -97E plan-2 C4 0.020 -97E plan-2 C5 0.020 -97E plan-2 C6 0.020 -97E plan-2 CAL 0.020 -97E plan-2 H1 0.020 -97E plan-2 H11 0.020 -97E plan-2 H2 0.020 -97E plan-2 N1 0.020 -97E plan-2 N3 0.020 -97E plan-3 CAI 0.020 -97E plan-3 CAS 0.020 -97E plan-3 CAT 0.020 -97E plan-3 CAU 0.020 -97E plan-3 CAV 0.020 -97E plan-3 CAW 0.020 -97E plan-3 CAX 0.020 -97E plan-3 H10 0.020 -97E plan-3 H7 0.020 -97E plan-3 H8 0.020 -97E plan-3 H9 0.020 -97E plan-3 NAY 0.020 -97E plan-4 C4 0.020 -97E plan-4 CAC 0.020 -97E plan-4 CAI 0.020 -97E plan-4 CAL 0.020 -97E plan-4 CAS 0.020 -97E plan-4 NAH 0.020 -97E plan-4 NAJ 0.020 -97E plan-4 NAK 0.020 -97E plan-5 CAB 0.020 -97E plan-5 CAC 0.020 -97E plan-5 CAD 0.020 -97E plan-5 CAE 0.020 -97E plan-5 CAF 0.020 -97E plan-5 CAG 0.020 -97E plan-5 CLA 0.020 -97E plan-5 H12 0.020 -97E plan-5 H13 0.020 -97E plan-5 H14 0.020 -97E plan-5 H15 0.020 -97E plan-5 NAH 0.020 +97E plan-1 C2 0.020 +97E plan-1 C4 0.020 +97E plan-1 C5 0.020 +97E plan-1 C6 0.020 +97E plan-1 CAL 0.020 +97E plan-1 H1 0.020 +97E plan-1 H11 0.020 +97E plan-1 H2 0.020 +97E plan-1 N1 0.020 +97E plan-1 N3 0.020 +97E plan-2 CBC 0.020 +97E plan-2 CBD 0.020 +97E plan-2 CBE 0.020 +97E plan-2 CBF 0.020 +97E plan-2 CBG 0.020 +97E plan-2 CBH 0.020 +97E plan-2 CBI 0.020 +97E plan-2 H4 0.020 +97E plan-2 H5 0.020 +97E plan-2 H6 0.020 +97E plan-2 NAY 0.020 +97E plan-2 NBB 0.020 +97E plan-3 CAV 0.020 +97E plan-3 CAZ 0.020 +97E plan-3 CBC 0.020 +97E plan-3 CBD 0.020 +97E plan-3 CBE 0.020 +97E plan-3 CBH 0.020 +97E plan-3 H3 0.020 +97E plan-3 NAY 0.020 +97E plan-3 NBB 0.020 +97E plan-3 OBA 0.020 +97E plan-4 CAI 0.020 +97E plan-4 CAS 0.020 +97E plan-4 CAT 0.020 +97E plan-4 CAU 0.020 +97E plan-4 CAV 0.020 +97E plan-4 CAW 0.020 +97E plan-4 CAX 0.020 +97E plan-4 H10 0.020 +97E plan-4 H7 0.020 +97E plan-4 H8 0.020 +97E plan-4 H9 0.020 +97E plan-4 NAY 0.020 +97E plan-5 C4 0.020 +97E plan-5 CAC 0.020 +97E plan-5 CAI 0.020 +97E plan-5 CAL 0.020 +97E plan-5 CAS 0.020 +97E plan-5 NAH 0.020 +97E plan-5 NAJ 0.020 +97E plan-5 NAK 0.020 +97E plan-6 CAB 0.020 +97E plan-6 CAC 0.020 +97E plan-6 CAD 0.020 +97E plan-6 CAE 0.020 +97E plan-6 CAF 0.020 +97E plan-6 CAG 0.020 +97E plan-6 CLA 0.020 +97E plan-6 H12 0.020 +97E plan-6 H13 0.020 +97E plan-6 H14 0.020 +97E plan-6 H15 0.020 +97E plan-6 NAH 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +97E ring-1 C4 YES +97E ring-1 C5 YES +97E ring-1 C6 YES +97E ring-1 N1 YES +97E ring-1 N3 YES +97E ring-1 C2 YES +97E ring-2 CBC YES +97E ring-2 CBH YES +97E ring-2 CBG YES +97E ring-2 CBF YES +97E ring-2 CBE YES +97E ring-2 CBD YES +97E ring-3 CAZ YES +97E ring-3 NBB YES +97E ring-3 CBC YES +97E ring-3 CBD YES +97E ring-3 NAY YES +97E ring-4 CAV YES +97E ring-4 CAW YES +97E ring-4 CAX YES +97E ring-4 CAU YES +97E ring-4 CAT YES +97E ring-4 CAS YES +97E ring-5 CAI YES +97E ring-5 NAJ YES +97E ring-5 NAK YES +97E ring-5 CAL YES +97E ring-5 NAH YES +97E ring-6 CAC YES +97E ring-6 CAB YES +97E ring-6 CAG YES +97E ring-6 CAF YES +97E ring-6 CAE YES +97E ring-6 CAD YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -97E InChI InChI 1.03 InChI=1S/C26H15ClN8O/c27-19-3-1-2-4-22(19)35-24(32-33-25(35)20-11-12-29-15-30-20)17-6-8-18(9-7-17)34-23-10-5-16(14-28)13-21(23)31-26(34)36/h1-13,15H,(H,31,36) -97E InChIKey InChI 1.03 GQOVEMXVWLBEGU-UHFFFAOYSA-N -97E SMILES_CANONICAL CACTVS 3.385 Clc1ccccc1n2c(nnc2c3ccncn3)c4ccc(cc4)N5C(=O)Nc6cc(ccc56)C#N -97E SMILES CACTVS 3.385 Clc1ccccc1n2c(nnc2c3ccncn3)c4ccc(cc4)N5C(=O)Nc6cc(ccc56)C#N -97E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1ccc(c(c1)n2c(nnc2c3ccncn3)c4ccc(cc4)N5c6ccc(cc6NC5=O)C#N)Cl -97E SMILES "OpenEye OEToolkits" 2.0.6 c1ccc(c(c1)n2c(nnc2c3ccncn3)c4ccc(cc4)N5c6ccc(cc6NC5=O)C#N)Cl +97E InChI InChI 1.03 "InChI=1S/C26H15ClN8O/c27-19-3-1-2-4-22(19)35-24(32-33-25(35)20-11-12-29-15-30-20)17-6-8-18(9-7-17)34-23-10-5-16(14-28)13-21(23)31-26(34)36/h1-13,15H,(H,31,36)" +97E InChIKey InChI 1.03 GQOVEMXVWLBEGU-UHFFFAOYSA-N +97E SMILES_CANONICAL CACTVS 3.385 "Clc1ccccc1n2c(nnc2c3ccncn3)c4ccc(cc4)N5C(=O)Nc6cc(ccc56)C#N" +97E SMILES CACTVS 3.385 "Clc1ccccc1n2c(nnc2c3ccncn3)c4ccc(cc4)N5C(=O)Nc6cc(ccc56)C#N" +97E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)n2c(nnc2c3ccncn3)c4ccc(cc4)N5c6ccc(cc6NC5=O)C#N)Cl" +97E SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)n2c(nnc2c3ccncn3)c4ccc(cc4)N5c6ccc(cc6NC5=O)C#N)Cl" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -97E acedrg 243 "dictionary generator" -97E acedrg_database 11 "data source" -97E rdkit 2017.03.2 "Chemoinformatics tool" -97E refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +97E acedrg 326 "dictionary generator" +97E acedrg_database 12 "data source" +97E rdkit 2023.03.3 "Chemoinformatics tool" +97E servalcat 0.4.120 'optimization tool' diff --git a/9/97L.cif b/9/97L.cif index 8032d49af..d45feb780 100644 --- a/9/97L.cif +++ b/9/97L.cif @@ -7,125 +7,177 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -97L 97L (2M)-2-{4-[4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-6-yl]-1-methyl-1H-pyrazol-5-yl}-1-benzothiophene-3-carbonitrile NON-POLYMER 46 30 . +97L 97L "(2M)-2-{4-[4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-6-yl]-1-methyl-1H-pyrazol-5-yl}-1-benzothiophene-3-carbonitrile" NON-POLYMER 46 30 . data_comp_97L loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -97L N1 N NR6 0 -29.127 -42.298 -10.390 -97L N12 N NT2 0 -32.706 -41.532 -8.548 -97L C13 C CR66 0 -30.759 -44.474 -10.115 -97L C15 C CR16 0 -29.154 -45.850 -11.310 -97L C17 C CR6 0 -31.120 -43.184 -9.590 -97L N N NRD6 0 -30.332 -42.156 -9.726 -97L C C CR5 0 -32.050 -48.039 -10.384 -97L O O O 0 -27.545 -43.451 -11.514 -97L C1 C CR6 0 -31.184 -46.851 -10.517 -97L S S S2 0 -29.666 -49.242 -8.125 -97L C12 C CR16 0 -31.591 -45.620 -9.985 -97L C14 C CR66 0 -29.526 -44.603 -10.789 -97L C16 C CR16 0 -29.961 -46.943 -11.180 -97L C18 C CR6 0 -28.650 -43.434 -10.936 -97L C19 C CH2 0 -32.416 -42.940 -8.852 -97L C1A C CR15 0 -33.422 -48.099 -10.682 -97L C1B C CR5 0 -31.703 -49.312 -9.942 -97L C1C C CH3 0 -33.029 -51.461 -9.643 -97L C1D C CR5 0 -30.417 -49.823 -9.503 -97L C1E C CR5 0 -29.578 -50.811 -10.050 -97L C1F C CR56 0 -28.355 -51.066 -9.336 -97L C1G C CR56 0 -28.291 -50.203 -8.181 -97L C1H C CR16 0 -27.301 -51.958 -9.578 -97L C1I C CR16 0 -26.232 -51.986 -8.707 -97L C1K C CR16 0 -27.203 -50.253 -7.322 -97L C1L C CR16 0 -26.182 -51.144 -7.591 -97L C1M C CSP 0 -29.939 -51.504 -11.241 -97L N13 N NRD5 0 -33.886 -49.315 -10.446 -97L N14 N NR5 0 -32.836 -50.059 -9.994 -97L N15 N NSP 0 -30.209 -52.116 -12.176 -97L H123 H H 0 -28.635 -41.583 -10.457 -97L H21 H H 0 -33.584 -41.542 -8.148 -97L H3 H H 0 -32.078 -41.296 -7.854 -97L H1 H H 0 -28.332 -45.942 -11.761 -97L H H H 0 -32.415 -45.559 -9.541 -97L H12 H H 0 -29.691 -47.766 -11.535 -97L H11 H H 0 -33.158 -43.288 -9.392 -97L H2 H H 0 -32.397 -43.437 -8.007 -97L H124 H H 0 -33.956 -47.391 -11.005 -97L H113 H H 0 -32.595 -51.644 -8.796 -97L H212 H H 0 -32.642 -52.021 -10.333 -97L H31 H H 0 -33.977 -51.650 -9.568 -97L H125 H H 0 -27.322 -52.530 -10.326 -97L H126 H H 0 -25.520 -52.585 -8.866 -97L H128 H H 0 -27.160 -49.691 -6.568 -97L H127 H H 0 -25.439 -51.186 -7.013 +97L N1 N1 N NH1 0 -29.133 -42.100 -10.132 +97L N12 N2 N N32 0 -33.618 -42.685 -10.084 +97L C13 C1 C CR66 0 -30.753 -44.314 -9.947 +97L C15 C2 C CR16 0 -28.957 -45.698 -10.789 +97L C17 C3 C CR6 0 -31.206 -43.006 -9.575 +97L N N3 N N20 0 -30.416 -41.951 -9.671 +97L C C4 C CR5 0 -31.946 -47.931 -10.137 +97L O O1 O O 0 -27.389 -43.286 -10.924 +97L C1 C5 C CR6 0 -31.094 -46.721 -10.249 +97L S S1 S S2 0 -29.494 -49.289 -8.249 +97L C12 C6 C CR16 0 -31.564 -45.485 -9.864 +97L C14 C7 C CR66 0 -29.433 -44.438 -10.417 +97L C16 C8 C CR16 0 -29.751 -46.810 -10.693 +97L C18 C9 C CR6 0 -28.566 -43.263 -10.518 +97L C19 C10 C CH2 0 -32.594 -42.706 -9.052 +97L C1A C11 C CR15 0 -33.350 -47.928 -10.249 +97L C1B C12 C CR5 0 -31.607 -49.313 -9.956 +97L C1C C13 C CH3 0 -33.093 -51.389 -9.686 +97L C1D C14 C CR5 0 -30.300 -49.927 -9.646 +97L C1E C15 C CR5 0 -29.610 -51.069 -10.124 +97L C1F C16 C CR56 0 -28.376 -51.318 -9.421 +97L C1G C17 C CR56 0 -28.178 -50.416 -8.348 +97L C1H C18 C CR16 0 -27.410 -52.301 -9.647 +97L C1I C19 C CR16 0 -26.299 -52.364 -8.832 +97L C1K C20 C CR16 0 -27.054 -50.488 -7.526 +97L C1L C21 C CR16 0 -26.121 -51.464 -7.784 +97L C1M C22 C CSP 0 -30.006 -51.816 -11.264 +97L N13 N4 N N20 0 -33.850 -49.145 -10.120 +97L N14 N5 N NH0 0 -32.798 -49.976 -9.897 +97L N15 N6 N NSP 0 -30.326 -52.417 -12.182 +97L H123 H123 H H 0 -28.655 -41.374 -10.175 +97L H21 H21 H H 0 -34.412 -42.478 -9.709 +97L H3 H3 H H 0 -33.684 -43.502 -10.456 +97L H1 H1 H H 0 -28.075 -45.793 -11.105 +97L H H H H 0 -32.444 -45.417 -9.553 +97L H12 H12 H H 0 -29.410 -47.643 -10.962 +97L H11 H11 H H 0 -32.588 -41.832 -8.610 +97L H2 H2 H H 0 -32.841 -43.376 -8.383 +97L H124 H124 H H 0 -33.865 -47.163 -10.435 +97L H113 H113 H H 0 -32.396 -51.930 -10.066 +97L H212 H212 H H 0 -33.932 -51.612 -10.108 +97L H31 H31 H H 0 -33.155 -51.566 -8.740 +97L H125 H125 H H 0 -27.519 -52.913 -10.349 +97L H126 H126 H H 0 -25.646 -53.027 -8.988 +97L H128 H128 H H 0 -26.932 -49.876 -6.819 +97L H127 H127 H H 0 -25.353 -51.528 -7.243 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +97L N1 N[6a](C[6a]C[6a,6a]O)(N[6a]C[6a])(H){1|C<4>,2|C<3>} +97L N12 N(CC[6a]HH)(H)2 +97L C13 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]C){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +97L C15 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<3>,1|O<1>,3|C<3>} +97L C17 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a])(CHHN){2|H<1>,3|C<3>} +97L N N[6a](C[6a]C[6a,6a]C)(N[6a]C[6a]H){1|O<1>,2|C<3>} +97L C C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,1|S<2>,2|H<1>,3|C<3>} +97L O O(C[6a]C[6a,6a]N[6a]) +97L C1 C[6a](C[6a]C[6a,6a]H)(C[5a]C[5a]2)(C[6a]C[6a]H){1|N<2>,1|N<3>,2|H<1>,3|C<3>} +97L S S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2){1|C<2>,1|H<1>,1|N<3>,3|C<3>} +97L C12 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a]C[6a])(H){1|C<4>,1|H<1>,1|N<2>,4|C<3>} +97L C14 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|N<2>,3|H<1>} +97L C16 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,4|C<3>} +97L C18 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a]H)(O){1|H<1>,3|C<3>} +97L C19 C(C[6a]C[6a,6a]N[6a])(NHH)(H)2 +97L C1A C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<4>,3|C<3>} +97L C1B C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S[5a])(N[5a]N[5a]C){1|C<2>,1|H<1>,4|C<3>} +97L C1C C(N[5a]C[5a]N[5a])(H)3 +97L C1D C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]C)(S[5a]C[5a,6a]){1|C<4>,1|N<2>,4|C<3>} +97L C1E C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(CN){1|H<1>,1|N<3>,3|C<3>} +97L C1F C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>} +97L C1G C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<2>,2|C<3>,2|H<1>} +97L C1H C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|S<2>,2|C<3>} +97L C1I C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +97L C1K C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +97L C1L C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<2>} +97L C1M C(C[5a]C[5a,6a]C[5a])(N) +97L N13 N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){2|C<3>} +97L N14 N[5a](C[5a]C[5a]2)(N[5a]C[5a])(CH3){1|H<1>,1|S<2>,2|C<3>} +97L N15 N(CC[5a]) +97L H123 H(N[6a]C[6a]N[6a]) +97L H21 H(NCH) +97L H3 H(NCH) +97L H1 H(C[6a]C[6a,6a]C[6a]) +97L H H(C[6a]C[6a,6a]C[6a]) +97L H12 H(C[6a]C[6a]2) +97L H11 H(CC[6a]HN) +97L H2 H(CC[6a]HN) +97L H124 H(C[5a]C[5a]N[5a]) +97L H113 H(CN[5a]HH) +97L H212 H(CN[5a]HH) +97L H31 H(CN[5a]HH) +97L H125 H(C[6a]C[5a,6a]C[6a]) +97L H126 H(C[6a]C[6a]2) +97L H128 H(C[6a]C[5a,6a]C[6a]) +97L H127 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -97L C1M N15 TRIPLE n 1.149 0.0200 1.149 0.0200 -97L C1E C1M SINGLE n 1.424 0.0100 1.424 0.0100 -97L O C18 DOUBLE n 1.246 0.0100 1.246 0.0100 -97L N1 C18 SINGLE y 1.345 0.0100 1.345 0.0100 -97L C14 C18 SINGLE y 1.464 0.0100 1.464 0.0100 -97L C15 C14 DOUBLE y 1.396 0.0101 1.396 0.0101 -97L C15 C16 SINGLE y 1.361 0.0100 1.361 0.0100 -97L N1 N SINGLE y 1.378 0.0148 1.378 0.0148 -97L C13 C14 SINGLE y 1.400 0.0118 1.400 0.0118 -97L C1 C16 DOUBLE y 1.391 0.0100 1.391 0.0100 -97L C17 N DOUBLE y 1.298 0.0100 1.298 0.0100 -97L C13 C17 SINGLE y 1.432 0.0100 1.432 0.0100 -97L C13 C12 DOUBLE y 1.416 0.0111 1.416 0.0111 -97L C1 C12 SINGLE y 1.391 0.0200 1.391 0.0200 -97L C C1 SINGLE n 1.475 0.0100 1.475 0.0100 -97L C17 C19 SINGLE n 1.507 0.0100 1.507 0.0100 -97L C C1A SINGLE y 1.407 0.0100 1.407 0.0100 -97L C1A N13 DOUBLE y 1.322 0.0100 1.322 0.0100 -97L C1E C1F SINGLE y 1.433 0.0100 1.433 0.0100 -97L C1D C1E DOUBLE y 1.399 0.0200 1.399 0.0200 -97L C C1B DOUBLE y 1.400 0.0200 1.400 0.0200 -97L C1F C1H SINGLE y 1.398 0.0100 1.398 0.0100 -97L C1H C1I DOUBLE y 1.376 0.0100 1.376 0.0100 -97L N13 N14 SINGLE y 1.360 0.0100 1.360 0.0100 -97L N12 C19 SINGLE n 1.467 0.0144 1.467 0.0144 -97L C1B N14 SINGLE y 1.357 0.0100 1.357 0.0100 -97L C1B C1D SINGLE n 1.449 0.0166 1.449 0.0166 -97L C1F C1G DOUBLE y 1.437 0.0100 1.437 0.0100 -97L C1C N14 SINGLE n 1.457 0.0100 1.457 0.0100 -97L C1I C1L SINGLE y 1.395 0.0112 1.395 0.0112 -97L S C1D SINGLE y 1.695 0.0200 1.695 0.0200 -97L S C1G SINGLE y 1.695 0.0200 1.695 0.0200 -97L C1G C1K SINGLE y 1.382 0.0123 1.382 0.0123 -97L C1K C1L DOUBLE y 1.378 0.0108 1.378 0.0108 -97L N1 H123 SINGLE n 1.016 0.0100 0.869 0.0200 -97L N12 H21 SINGLE n 1.036 0.0160 0.965 0.0200 -97L N12 H3 SINGLE n 1.036 0.0160 0.965 0.0200 -97L C15 H1 SINGLE n 1.082 0.0130 0.943 0.0175 -97L C12 H SINGLE n 1.082 0.0130 0.939 0.0152 -97L C16 H12 SINGLE n 1.082 0.0130 0.936 0.0100 -97L C19 H11 SINGLE n 1.089 0.0100 0.981 0.0172 -97L C19 H2 SINGLE n 1.089 0.0100 0.981 0.0172 -97L C1A H124 SINGLE n 1.082 0.0130 0.943 0.0100 -97L C1C H113 SINGLE n 1.089 0.0100 0.969 0.0184 -97L C1C H212 SINGLE n 1.089 0.0100 0.969 0.0184 -97L C1C H31 SINGLE n 1.089 0.0100 0.969 0.0184 -97L C1H H125 SINGLE n 1.082 0.0130 0.942 0.0182 -97L C1I H126 SINGLE n 1.082 0.0130 0.944 0.0181 -97L C1K H128 SINGLE n 1.082 0.0130 0.941 0.0170 -97L C1L H127 SINGLE n 1.082 0.0130 0.942 0.0176 +97L C1M N15 TRIPLE n 1.143 0.0100 1.143 0.0100 +97L C1E C1M SINGLE n 1.419 0.0100 1.419 0.0100 +97L O C18 DOUBLE n 1.245 0.0100 1.245 0.0100 +97L N1 C18 SINGLE y 1.352 0.0124 1.352 0.0124 +97L C14 C18 SINGLE y 1.463 0.0100 1.463 0.0100 +97L C15 C14 DOUBLE y 1.398 0.0101 1.398 0.0101 +97L C15 C16 SINGLE y 1.371 0.0100 1.371 0.0100 +97L N1 N SINGLE y 1.374 0.0133 1.374 0.0133 +97L C13 C14 SINGLE y 1.405 0.0100 1.405 0.0100 +97L C1 C16 DOUBLE y 1.415 0.0100 1.415 0.0100 +97L C17 N DOUBLE y 1.321 0.0105 1.321 0.0105 +97L C13 C17 SINGLE y 1.427 0.0100 1.427 0.0100 +97L C13 C12 DOUBLE y 1.419 0.0133 1.419 0.0133 +97L C1 C12 SINGLE y 1.373 0.0100 1.373 0.0100 +97L C C1 SINGLE n 1.474 0.0100 1.474 0.0100 +97L C17 C19 SINGLE n 1.509 0.0100 1.509 0.0100 +97L C C1A SINGLE y 1.408 0.0100 1.408 0.0100 +97L C1A N13 DOUBLE y 1.324 0.0100 1.324 0.0100 +97L C1E C1F SINGLE y 1.437 0.0100 1.437 0.0100 +97L C1D C1E DOUBLE y 1.393 0.0200 1.393 0.0200 +97L C C1B DOUBLE y 1.410 0.0200 1.410 0.0200 +97L C1F C1H SINGLE y 1.396 0.0100 1.396 0.0100 +97L C1H C1I DOUBLE y 1.379 0.0100 1.379 0.0100 +97L N13 N14 SINGLE y 1.358 0.0117 1.358 0.0117 +97L N12 C19 SINGLE n 1.452 0.0200 1.452 0.0200 +97L C1B N14 SINGLE y 1.356 0.0108 1.356 0.0108 +97L C1B C1D SINGLE n 1.456 0.0200 1.456 0.0200 +97L C1F C1G DOUBLE y 1.415 0.0187 1.415 0.0187 +97L C1C N14 SINGLE n 1.456 0.0100 1.456 0.0100 +97L C1I C1L SINGLE y 1.393 0.0101 1.393 0.0101 +97L S C1D SINGLE y 1.736 0.0119 1.736 0.0119 +97L S C1G SINGLE y 1.741 0.0120 1.741 0.0120 +97L C1G C1K SINGLE y 1.395 0.0109 1.395 0.0109 +97L C1K C1L DOUBLE y 1.375 0.0109 1.375 0.0109 +97L N1 H123 SINGLE n 1.013 0.0120 0.870 0.0200 +97L N12 H21 SINGLE n 1.018 0.0520 0.902 0.0200 +97L N12 H3 SINGLE n 1.018 0.0520 0.902 0.0200 +97L C15 H1 SINGLE n 1.085 0.0150 0.942 0.0200 +97L C12 H SINGLE n 1.085 0.0150 0.940 0.0200 +97L C16 H12 SINGLE n 1.085 0.0150 0.940 0.0109 +97L C19 H11 SINGLE n 1.092 0.0100 0.979 0.0183 +97L C19 H2 SINGLE n 1.092 0.0100 0.979 0.0183 +97L C1A H124 SINGLE n 1.085 0.0150 0.941 0.0121 +97L C1C H113 SINGLE n 1.092 0.0100 0.965 0.0145 +97L C1C H212 SINGLE n 1.092 0.0100 0.965 0.0145 +97L C1C H31 SINGLE n 1.092 0.0100 0.965 0.0145 +97L C1H H125 SINGLE n 1.085 0.0150 0.938 0.0110 +97L C1I H126 SINGLE n 1.085 0.0150 0.943 0.0167 +97L C1K H128 SINGLE n 1.085 0.0150 0.943 0.0171 +97L C1L H127 SINGLE n 1.085 0.0150 0.942 0.0200 loop_ _chem_comp_angle.comp_id @@ -134,88 +186,88 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -97L C18 N1 N 126.205 1.50 -97L C18 N1 H123 117.319 1.50 -97L N N1 H123 116.477 1.70 -97L C19 N12 H21 104.789 3.00 -97L C19 N12 H3 104.789 3.00 -97L H21 N12 H3 107.163 3.00 -97L C14 C13 C17 118.323 1.50 -97L C14 C13 C12 119.376 1.50 -97L C17 C13 C12 122.300 1.50 -97L C14 C15 C16 120.870 1.50 -97L C14 C15 H1 119.803 1.50 -97L C16 C15 H1 119.327 1.50 -97L N C17 C13 121.352 1.50 -97L N C17 C19 116.510 1.50 -97L C13 C17 C19 122.138 1.50 -97L N1 N C17 119.280 1.54 -97L C1 C C1A 125.798 2.56 -97L C1 C C1B 125.566 2.75 -97L C1A C C1B 108.636 3.00 -97L C16 C1 C12 119.643 1.64 -97L C16 C1 C 120.064 1.50 -97L C12 C1 C 120.293 1.50 -97L C1D S C1G 107.877 3.00 -97L C13 C12 C1 120.252 2.81 -97L C13 C12 H 119.937 1.50 -97L C1 C12 H 119.811 1.50 -97L C18 C14 C15 120.840 1.50 -97L C18 C14 C13 119.784 1.50 -97L C15 C14 C13 119.376 1.50 -97L C15 C16 C1 120.483 1.50 -97L C15 C16 H12 119.946 1.50 -97L C1 C16 H12 119.572 1.50 -97L O C18 N1 121.003 1.50 -97L O C18 C14 123.941 1.50 -97L N1 C18 C14 115.057 1.50 -97L C17 C19 N12 112.424 2.20 -97L C17 C19 H11 108.665 1.50 -97L C17 C19 H2 108.665 1.50 -97L N12 C19 H11 107.542 2.93 -97L N12 C19 H2 107.542 2.93 -97L H11 C19 H2 107.838 1.50 -97L C C1A N13 109.718 1.50 -97L C C1A H124 126.627 3.00 -97L N13 C1A H124 123.655 2.33 -97L C C1B N14 106.827 1.50 -97L C C1B C1D 129.126 3.00 -97L N14 C1B C1D 124.047 3.00 -97L N14 C1C H113 109.411 1.50 -97L N14 C1C H212 109.411 1.50 -97L N14 C1C H31 109.411 1.50 -97L H113 C1C H212 109.466 1.50 -97L H113 C1C H31 109.466 1.50 -97L H212 C1C H31 109.466 1.50 -97L C1E C1D C1B 130.748 3.00 -97L C1E C1D S 107.877 3.00 -97L C1B C1D S 121.374 3.00 -97L C1M C1E C1F 124.746 1.50 -97L C1M C1E C1D 125.392 2.48 -97L C1F C1E C1D 109.862 3.00 -97L C1E C1F C1H 133.110 1.50 -97L C1E C1F C1G 106.506 1.50 -97L C1H C1F C1G 120.384 1.84 -97L C1F C1G S 107.877 3.00 -97L C1F C1G C1K 120.597 1.99 -97L S C1G C1K 131.526 3.00 -97L C1F C1H C1I 118.793 1.50 -97L C1F C1H H125 120.625 1.50 -97L C1I C1H H125 120.582 1.50 -97L C1H C1I C1L 121.019 1.50 -97L C1H C1I H126 119.568 1.50 -97L C1L C1I H126 119.413 1.50 -97L C1G C1K C1L 118.340 1.50 -97L C1G C1K H128 120.964 1.50 -97L C1L C1K H128 120.697 1.50 -97L C1I C1L C1K 120.867 1.50 -97L C1I C1L H127 119.550 1.50 -97L C1K C1L H127 119.583 1.50 -97L N15 C1M C1E 178.257 1.50 -97L C1A N13 N14 104.929 1.50 -97L N13 N14 C1B 109.890 1.50 -97L N13 N14 C1C 120.659 1.50 -97L C1B N14 C1C 129.451 1.50 +97L C18 N1 N 125.712 1.50 +97L C18 N1 H123 118.231 1.50 +97L N N1 H123 116.057 3.00 +97L C19 N12 H21 109.190 1.50 +97L C19 N12 H3 109.190 1.50 +97L H21 N12 H3 108.471 2.31 +97L C14 C13 C17 118.358 1.50 +97L C14 C13 C12 119.393 1.50 +97L C17 C13 C12 122.249 1.50 +97L C14 C15 C16 120.889 1.50 +97L C14 C15 H1 119.811 1.50 +97L C16 C15 H1 119.295 1.50 +97L N C17 C13 121.513 1.50 +97L N C17 C19 116.577 2.50 +97L C13 C17 C19 121.909 1.50 +97L N1 N C17 119.248 2.38 +97L C1 C C1A 125.516 1.64 +97L C1 C C1B 126.203 3.00 +97L C1A C C1B 108.280 3.00 +97L C16 C1 C12 119.091 1.50 +97L C16 C1 C 119.545 3.00 +97L C12 C1 C 121.364 2.12 +97L C1D S C1G 95.621 1.50 +97L C13 C12 C1 120.326 3.00 +97L C13 C12 H 119.948 1.50 +97L C1 C12 H 119.726 1.50 +97L C18 C14 C15 120.415 1.50 +97L C18 C14 C13 120.192 1.50 +97L C15 C14 C13 119.393 1.50 +97L C15 C16 C1 120.913 1.50 +97L C15 C16 H12 119.711 1.50 +97L C1 C16 H12 119.377 1.50 +97L O C18 N1 120.729 1.50 +97L O C18 C14 124.295 1.50 +97L N1 C18 C14 114.976 1.50 +97L C17 C19 N12 112.385 3.00 +97L C17 C19 H11 108.553 1.80 +97L C17 C19 H2 108.553 1.80 +97L N12 C19 H11 108.258 1.50 +97L N12 C19 H2 108.258 1.50 +97L H11 C19 H2 107.846 1.50 +97L C C1A N13 110.488 1.50 +97L C C1A H124 124.812 3.00 +97L N13 C1A H124 124.700 1.50 +97L C C1B N14 106.452 2.13 +97L C C1B C1D 129.834 3.00 +97L N14 C1B C1D 123.714 3.00 +97L N14 C1C H113 109.486 1.50 +97L N14 C1C H212 109.486 1.50 +97L N14 C1C H31 109.486 1.50 +97L H113 C1C H212 109.386 2.49 +97L H113 C1C H31 109.386 2.49 +97L H212 C1C H31 109.386 2.49 +97L C1E C1D C1B 127.488 3.00 +97L C1E C1D S 112.909 3.00 +97L C1B C1D S 119.603 3.00 +97L C1M C1E C1F 125.493 2.00 +97L C1M C1E C1D 125.213 3.00 +97L C1F C1E C1D 109.294 3.00 +97L C1E C1F C1H 130.493 3.00 +97L C1E C1F C1G 111.014 1.50 +97L C1H C1F C1G 118.493 1.50 +97L C1F C1G S 111.163 1.50 +97L C1F C1G C1K 121.533 1.50 +97L S C1G C1K 127.304 2.35 +97L C1F C1H C1I 119.530 1.50 +97L C1F C1H H125 119.948 1.50 +97L C1I C1H H125 120.522 1.50 +97L C1H C1I C1L 121.167 1.50 +97L C1H C1I H126 119.455 1.50 +97L C1L C1I H126 119.378 1.50 +97L C1G C1K C1L 118.273 1.50 +97L C1G C1K H128 120.789 1.50 +97L C1L C1K H128 120.938 1.50 +97L C1I C1L C1K 121.005 1.50 +97L C1I C1L H127 119.427 1.50 +97L C1K C1L H127 119.569 1.50 +97L N15 C1M C1E 180.000 3.00 +97L C1A N13 N14 104.385 1.50 +97L N13 N14 C1B 110.395 1.50 +97L N13 N14 C1C 119.863 1.78 +97L C1B N14 C1C 129.742 1.50 loop_ _chem_comp_tor.comp_id @@ -227,85 +279,130 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -97L const_23 O C18 N1 N 180.000 10.0 2 -97L const_81 C17 N N1 C18 0.000 10.0 2 -97L const_28 C15 C14 C18 O 0.000 10.0 2 -97L const_39 C C1A N13 N14 0.000 10.0 2 -97L sp2_sp2_5 C C1B C1D C1E 180.000 5.0 2 -97L const_44 C C1B N14 C1C 180.000 10.0 2 -97L sp2_sp3_7 N13 N14 C1C H113 150.000 10.0 6 -97L const_52 C1B C1D C1E C1M 0.000 10.0 2 -97L const_56 C1M C1E C1F C1H 0.000 10.0 2 -97L other_tor_1 N15 C1M C1E C1F 90.000 10.0 1 -97L sp3_sp3_1 C17 C19 N12 H21 180.000 10.0 3 -97L const_57 C1E C1F C1G S 0.000 10.0 2 -97L const_63 C1E C1F C1H C1I 180.000 10.0 2 -97L const_77 C1F C1G C1K C1L 0.000 10.0 2 -97L const_65 C1F C1H C1I C1L 0.000 10.0 2 -97L const_69 C1H C1I C1L C1K 0.000 10.0 2 -97L const_73 C1G C1K C1L C1I 0.000 10.0 2 -97L const_42 C1A N13 N14 C1C 180.000 10.0 2 -97L const_83 C1 C12 C13 C14 0.000 10.0 2 -97L const_sp2_sp2_1 C17 C13 C14 C18 0.000 5.0 2 -97L const_30 C14 C13 C17 C19 180.000 10.0 2 -97L const_sp2_sp2_7 C18 C14 C15 C16 180.000 5.0 2 -97L const_sp2_sp2_9 C14 C15 C16 C1 0.000 5.0 2 -97L sp2_sp3_2 N C17 C19 N12 -90.000 10.0 6 -97L const_34 C19 C17 N N1 180.000 10.0 2 -97L const_37 C1 C C1A N13 180.000 10.0 2 -97L const_89 C1 C C1B N14 180.000 10.0 2 -97L sp2_sp2_1 C1A C C1 C16 180.000 5.0 2 -97L const_17 C16 C1 C12 C13 0.000 10.0 2 -97L const_13 C12 C1 C16 C15 0.000 10.0 2 -97L const_47 C1E C1D S C1G 0.000 10.0 2 -97L const_91 C1F C1G S C1D 0.000 10.0 2 +97L const_0 O C18 N1 N 180.000 0.0 1 +97L const_1 C17 N N1 C18 0.000 0.0 1 +97L const_2 C15 C14 C18 O 0.000 0.0 1 +97L const_3 C C1A N13 N14 0.000 0.0 1 +97L sp2_sp2_1 C C1B C1D C1E 180.000 5.0 2 +97L const_4 C C1B N14 C1C 180.000 0.0 1 +97L sp2_sp3_1 N13 N14 C1C H113 150.000 20.0 6 +97L const_5 C1B C1D C1E C1M 0.000 0.0 1 +97L const_6 C1M C1E C1F C1H 0.000 0.0 1 +97L sp3_sp3_1 C17 C19 N12 H21 180.000 10.0 3 +97L const_7 C1E C1F C1G S 0.000 0.0 1 +97L const_8 C1E C1F C1H C1I 180.000 0.0 1 +97L const_9 C1F C1G C1K C1L 0.000 0.0 1 +97L const_10 C1F C1H C1I C1L 0.000 0.0 1 +97L const_11 C1H C1I C1L C1K 0.000 0.0 1 +97L const_12 C1G C1K C1L C1I 0.000 0.0 1 +97L const_13 C1A N13 N14 C1C 180.000 0.0 1 +97L const_14 C1 C12 C13 C14 0.000 0.0 1 +97L const_15 C17 C13 C14 C18 0.000 0.0 1 +97L const_16 C14 C13 C17 C19 180.000 0.0 1 +97L const_17 C18 C14 C15 C16 180.000 0.0 1 +97L const_18 C14 C15 C16 C1 0.000 0.0 1 +97L sp2_sp3_2 N C17 C19 N12 -90.000 20.0 6 +97L const_19 C19 C17 N N1 180.000 0.0 1 +97L const_20 C1 C C1A N13 180.000 0.0 1 +97L const_21 C1 C C1B N14 180.000 0.0 1 +97L sp2_sp2_2 C1A C C1 C16 180.000 5.0 2 +97L const_22 C16 C1 C12 C13 0.000 0.0 1 +97L const_23 C12 C1 C16 C15 0.000 0.0 1 +97L const_24 C1E C1D S C1G 0.000 0.0 1 +97L const_25 C1F C1G S C1D 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -97L plan-1 C 0.020 -97L plan-1 C1 0.020 -97L plan-1 C12 0.020 -97L plan-1 C13 0.020 -97L plan-1 C14 0.020 -97L plan-1 C15 0.020 -97L plan-1 C16 0.020 -97L plan-1 C17 0.020 -97L plan-1 C18 0.020 -97L plan-1 C19 0.020 -97L plan-1 H 0.020 -97L plan-1 H1 0.020 -97L plan-1 H12 0.020 +97L plan-1 C12 0.020 +97L plan-1 C13 0.020 +97L plan-1 C14 0.020 +97L plan-1 C15 0.020 +97L plan-1 C17 0.020 +97L plan-1 C18 0.020 +97L plan-1 C19 0.020 97L plan-1 H123 0.020 -97L plan-1 N 0.020 -97L plan-1 N1 0.020 -97L plan-1 O 0.020 -97L plan-2 C1B 0.020 -97L plan-2 C1D 0.020 -97L plan-2 C1E 0.020 -97L plan-2 C1F 0.020 -97L plan-2 C1G 0.020 -97L plan-2 C1H 0.020 -97L plan-2 C1I 0.020 -97L plan-2 C1K 0.020 -97L plan-2 C1L 0.020 -97L plan-2 C1M 0.020 -97L plan-2 H125 0.020 -97L plan-2 H126 0.020 -97L plan-2 H127 0.020 -97L plan-2 H128 0.020 -97L plan-2 S 0.020 -97L plan-3 C 0.020 -97L plan-3 C1 0.020 -97L plan-3 C1A 0.020 -97L plan-3 C1B 0.020 -97L plan-3 C1C 0.020 -97L plan-3 C1D 0.020 +97L plan-1 N 0.020 +97L plan-1 N1 0.020 +97L plan-1 O 0.020 +97L plan-2 C 0.020 +97L plan-2 C1 0.020 +97L plan-2 C12 0.020 +97L plan-2 C13 0.020 +97L plan-2 C14 0.020 +97L plan-2 C15 0.020 +97L plan-2 C16 0.020 +97L plan-2 C17 0.020 +97L plan-2 C18 0.020 +97L plan-2 H 0.020 +97L plan-2 H1 0.020 +97L plan-2 H12 0.020 +97L plan-3 C 0.020 +97L plan-3 C1 0.020 +97L plan-3 C1A 0.020 +97L plan-3 C1B 0.020 +97L plan-3 C1C 0.020 +97L plan-3 C1D 0.020 97L plan-3 H124 0.020 -97L plan-3 N13 0.020 -97L plan-3 N14 0.020 +97L plan-3 N13 0.020 +97L plan-3 N14 0.020 +97L plan-4 C1B 0.020 +97L plan-4 C1D 0.020 +97L plan-4 C1E 0.020 +97L plan-4 C1F 0.020 +97L plan-4 C1G 0.020 +97L plan-4 C1H 0.020 +97L plan-4 C1K 0.020 +97L plan-4 C1M 0.020 +97L plan-4 S 0.020 +97L plan-5 C1E 0.020 +97L plan-5 C1F 0.020 +97L plan-5 C1G 0.020 +97L plan-5 C1H 0.020 +97L plan-5 C1I 0.020 +97L plan-5 C1K 0.020 +97L plan-5 C1L 0.020 +97L plan-5 H125 0.020 +97L plan-5 H126 0.020 +97L plan-5 H127 0.020 +97L plan-5 H128 0.020 +97L plan-5 S 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +97L ring-1 N1 YES +97L ring-1 C13 YES +97L ring-1 C17 YES +97L ring-1 N YES +97L ring-1 C14 YES +97L ring-1 C18 YES +97L ring-2 C13 YES +97L ring-2 C15 YES +97L ring-2 C1 YES +97L ring-2 C12 YES +97L ring-2 C14 YES +97L ring-2 C16 YES +97L ring-3 C YES +97L ring-3 C1A YES +97L ring-3 C1B YES +97L ring-3 N13 YES +97L ring-3 N14 YES +97L ring-4 S YES +97L ring-4 C1D YES +97L ring-4 C1E YES +97L ring-4 C1F YES +97L ring-4 C1G YES +97L ring-5 C1F YES +97L ring-5 C1G YES +97L ring-5 C1H YES +97L ring-5 C1I YES +97L ring-5 C1K YES +97L ring-5 C1L YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -313,20 +410,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -97L SMILES ACDLabs 12.01 O=C1NN=C(CN)c2cc(ccc12)c1cnn(C)c1c1sc2ccccc2c1C#N -97L InChI InChI 1.03 InChI=1S/C22H16N6OS/c1-28-20(21-16(9-23)13-4-2-3-5-19(13)30-21)17(11-25-28)12-6-7-14-15(8-12)18(10-24)26-27-22(14)29/h2-8,11H,10,24H2,1H3,(H,27,29) -97L InChIKey InChI 1.03 RDTXSYQRBOBLFV-UHFFFAOYSA-N -97L SMILES_CANONICAL CACTVS 3.385 Cn1ncc(c2ccc3C(=O)NN=C(CN)c3c2)c1c4sc5ccccc5c4C#N -97L SMILES CACTVS 3.385 Cn1ncc(c2ccc3C(=O)NN=C(CN)c3c2)c1c4sc5ccccc5c4C#N -97L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cn1c(c(cn1)c2ccc3c(c2)C(=NNC3=O)CN)c4c(c5ccccc5s4)C#N -97L SMILES "OpenEye OEToolkits" 2.0.7 Cn1c(c(cn1)c2ccc3c(c2)C(=NNC3=O)CN)c4c(c5ccccc5s4)C#N +97L SMILES ACDLabs 12.01 "O=C1NN=C(CN)c2cc(ccc12)c1cnn(C)c1c1sc2ccccc2c1C#N" +97L InChI InChI 1.03 "InChI=1S/C22H16N6OS/c1-28-20(21-16(9-23)13-4-2-3-5-19(13)30-21)17(11-25-28)12-6-7-14-15(8-12)18(10-24)26-27-22(14)29/h2-8,11H,10,24H2,1H3,(H,27,29)" +97L InChIKey InChI 1.03 RDTXSYQRBOBLFV-UHFFFAOYSA-N +97L SMILES_CANONICAL CACTVS 3.385 "Cn1ncc(c2ccc3C(=O)NN=C(CN)c3c2)c1c4sc5ccccc5c4C#N" +97L SMILES CACTVS 3.385 "Cn1ncc(c2ccc3C(=O)NN=C(CN)c3c2)c1c4sc5ccccc5c4C#N" +97L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c(c(cn1)c2ccc3c(c2)C(=NNC3=O)CN)c4c(c5ccccc5s4)C#N" +97L SMILES "OpenEye OEToolkits" 2.0.7 "Cn1c(c(cn1)c2ccc3c(c2)C(=NNC3=O)CN)c4c(c5ccccc5s4)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -97L acedrg 243 "dictionary generator" -97L acedrg_database 11 "data source" -97L rdkit 2017.03.2 "Chemoinformatics tool" -97L refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +97L acedrg 326 "dictionary generator" +97L acedrg_database 12 "data source" +97L rdkit 2023.03.3 "Chemoinformatics tool" +97L servalcat 0.4.120 'optimization tool' diff --git a/9/97X.cif b/9/97X.cif index f4e7e8a75..8248141fe 100644 --- a/9/97X.cif +++ b/9/97X.cif @@ -7,131 +7,186 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -97X 97X (2P)-2-{4-[4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-6-yl]-1-methyl-1H-pyrazol-5-yl}naphthalene-1-carbonitrile NON-POLYMER 49 31 . +97X 97X "(2P)-2-{4-[4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-6-yl]-1-methyl-1H-pyrazol-5-yl}naphthalene-1-carbonitrile" NON-POLYMER 49 31 . data_comp_97X loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -97X N1 N NSP 0 -30.647 -51.527 -12.375 -97X C4 C CR66 0 -28.540 -51.214 -9.573 -97X C7 C CR66 0 -28.105 -50.786 -8.280 -97X C8 C CR16 0 -28.927 -49.914 -7.521 -97X C10 C CR6 0 -30.599 -49.861 -9.254 -97X N12 N NT 0 -33.036 -50.139 -9.758 -97X C13 C CH3 0 -33.183 -51.535 -9.353 -97X C15 C CR15 0 -33.670 -48.241 -10.508 -97X C17 C CR6 0 -31.478 -46.906 -10.394 -97X C20 C CR66 0 -29.905 -44.608 -10.749 -97X C21 C CR66 0 -31.180 -44.488 -10.154 -97X C22 C CR16 0 -31.967 -45.660 -9.981 -97X C11 C CR5 0 -31.906 -49.359 -9.728 -97X C16 C CR5 0 -32.299 -48.119 -10.216 -97X C18 C CR16 0 -30.216 -46.989 -10.981 -97X C19 C CR16 0 -29.451 -45.872 -11.151 -97X C2 C CSP 0 -30.265 -51.156 -11.357 -97X C23 C CR6 0 -31.626 -43.181 -9.750 -97X C27 C CR6 0 -29.074 -43.413 -10.938 -97X C29 C CH2 0 -32.971 -42.945 -9.105 -97X C3 C CR6 0 -29.805 -50.739 -10.056 -97X C31 C CR16 0 -26.859 -51.238 -7.775 -97X C32 C CR16 0 -26.072 -52.073 -8.505 -97X C33 C CR16 0 -26.487 -52.502 -9.778 -97X C34 C CR16 0 -27.681 -52.086 -10.293 -97X C9 C CR16 0 -30.130 -49.470 -7.995 -97X N14 N NRD5 0 -34.126 -49.454 -10.236 -97X N24 N NRD6 0 -30.876 -42.130 -9.923 -97X N25 N NR6 0 -29.630 -42.263 -10.508 -97X N30 N NT2 0 -33.338 -41.534 -8.924 -97X O28 O O 0 -27.938 -43.421 -11.453 -97X H1 H H 0 -28.637 -49.633 -6.668 -97X H2 H H 0 -32.468 -52.061 -9.741 -97X H3 H H 0 -34.037 -51.875 -9.661 -97X H4 H H 0 -33.140 -51.596 -8.387 -97X H5 H H 0 -34.219 -47.557 -10.856 -97X H6 H H 0 -32.817 -45.605 -9.589 -97X H7 H H 0 -29.891 -47.822 -11.256 -97X H8 H H 0 -28.601 -45.958 -11.549 -97X H9 H H 0 -32.980 -43.378 -8.224 -97X H10 H H 0 -33.665 -43.365 -9.656 -97X H11 H H 0 -26.574 -50.954 -6.922 -97X H12 H H 0 -25.245 -52.366 -8.157 -97X H13 H H 0 -25.937 -53.082 -10.279 -97X H14 H H 0 -27.937 -52.388 -11.151 -97X H15 H H 0 -30.648 -48.896 -7.468 -97X H16 H H 0 -29.167 -41.533 -10.603 -97X H17 H H 0 -34.214 -41.557 -8.521 -97X H18 H H 0 -32.725 -41.204 -8.255 +97X N1 N1 N NSP 0 -30.773 -52.114 -12.210 +97X C4 C1 C CR66 0 -28.567 -51.461 -9.568 +97X C7 C2 C CR66 0 -28.046 -50.830 -8.406 +97X C8 C3 C CR16 0 -28.787 -49.797 -7.791 +97X C10 C4 C CR6 0 -30.530 -49.936 -9.450 +97X N12 N2 N NH0 0 -33.021 -50.169 -9.827 +97X C13 C5 C CH3 0 -33.263 -51.583 -9.539 +97X C15 C6 C CR15 0 -33.659 -48.183 -10.350 +97X C17 C7 C CR6 0 -31.464 -46.866 -10.308 +97X C20 C8 C CR66 0 -29.887 -44.530 -10.518 +97X C21 C9 C CR66 0 -31.221 -44.436 -10.078 +97X C22 C10 C CR16 0 -31.989 -45.638 -9.972 +97X C11 C11 C CR5 0 -31.866 -49.453 -9.878 +97X C16 C12 C CR5 0 -32.266 -48.105 -10.165 +97X C18 C13 C CR16 0 -30.109 -46.920 -10.716 +97X C19 C14 C CR16 0 -29.356 -45.783 -10.836 +97X C2 C15 C CSP 0 -30.358 -51.632 -11.255 +97X C23 C16 C CR6 0 -31.720 -43.127 -9.761 +97X C27 C17 C CR6 0 -29.056 -43.331 -10.644 +97X C29 C18 C CH2 0 -33.118 -42.811 -9.275 +97X C3 C19 C CR6 0 -29.838 -51.030 -10.060 +97X C31 C20 C CR16 0 -26.798 -51.242 -7.884 +97X C32 C21 C CR16 0 -26.087 -52.230 -8.483 +97X C33 C22 C CR16 0 -26.589 -52.863 -9.626 +97X C34 C23 C CR16 0 -27.789 -52.493 -10.152 +97X C9 C24 C CR16 0 -29.995 -49.385 -8.288 +97X N14 N3 N N20 0 -34.100 -49.416 -10.169 +97X N24 N4 N N20 0 -30.961 -42.052 -9.881 +97X N25 N5 N NH1 0 -29.666 -42.175 -10.311 +97X N30 N6 N N32 0 -33.954 -42.225 -10.307 +97X O28 O1 O O 0 -27.870 -43.330 -11.025 +97X H1 H1 H H 0 -28.440 -49.377 -7.020 +97X H2 H2 H H 0 -32.428 -52.045 -9.414 +97X H3 H3 H H 0 -33.744 -51.983 -10.274 +97X H4 H4 H H 0 -33.790 -51.660 -8.734 +97X H5 H5 H H 0 -34.200 -47.461 -10.618 +97X H6 H6 H H 0 -32.876 -45.597 -9.682 +97X H7 H7 H H 0 -29.731 -47.747 -10.950 +97X H8 H8 H H 0 -28.465 -45.855 -11.131 +97X H9 H9 H H 0 -33.055 -42.173 -8.534 +97X H10 H10 H H 0 -33.556 -43.613 -8.938 +97X H11 H11 H H 0 -26.452 -50.816 -7.117 +97X H12 H12 H H 0 -25.254 -52.493 -8.126 +97X H13 H13 H H 0 -26.091 -53.552 -10.036 +97X H14 H14 H H 0 -28.106 -52.936 -10.922 +97X H15 H15 H H 0 -30.456 -48.690 -7.855 +97X H16 H16 H H 0 -29.210 -41.436 -10.371 +97X H17 H17 H H 0 -34.771 -42.055 -9.965 +97X H18 H18 H H 0 -33.590 -41.445 -10.576 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +97X N1 N(CC[6a]) +97X C4 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){3|C<3>,3|H<1>} +97X C7 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{1|C<2>,2|C<3>,3|H<1>} +97X C8 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +97X C10 C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a,6a]C)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,4|C<3>} +97X N12 N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CH3){1|H<1>,3|C<3>} +97X C13 C(N[5a]C[5a]N[5a])(H)3 +97X C15 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<4>,3|C<3>} +97X C17 C[6a](C[6a]C[6a,6a]H)(C[5a]C[5a]2)(C[6a]C[6a]H){1|N<2>,1|N<3>,2|H<1>,3|C<3>} +97X C20 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|N<2>,3|H<1>} +97X C21 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]C){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +97X C22 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a]C[6a])(H){1|C<4>,1|H<1>,1|N<2>,4|C<3>} +97X C11 C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]C){1|C<2>,2|H<1>,4|C<3>} +97X C16 C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,4|C<3>} +97X C18 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,4|C<3>} +97X C19 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<3>,1|O<1>,3|C<3>} +97X C2 C(C[6a]C[6a,6a]C[6a])(N) +97X C23 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a])(CHHN){2|H<1>,3|C<3>} +97X C27 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a]H)(O){1|H<1>,3|C<3>} +97X C29 C(C[6a]C[6a,6a]N[6a])(NHH)(H)2 +97X C3 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a]C[6a])(CN){1|N<3>,2|H<1>,4|C<3>} +97X C31 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +97X C32 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +97X C33 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +97X C34 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +97X C9 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(H){1|C<2>,1|N<3>,3|C<3>} +97X N14 N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){2|C<3>} +97X N24 N[6a](C[6a]C[6a,6a]C)(N[6a]C[6a]H){1|O<1>,2|C<3>} +97X N25 N[6a](C[6a]C[6a,6a]O)(N[6a]C[6a])(H){1|C<4>,2|C<3>} +97X N30 N(CC[6a]HH)(H)2 +97X O28 O(C[6a]C[6a,6a]N[6a]) +97X H1 H(C[6a]C[6a,6a]C[6a]) +97X H2 H(CN[5a]HH) +97X H3 H(CN[5a]HH) +97X H4 H(CN[5a]HH) +97X H5 H(C[5a]C[5a]N[5a]) +97X H6 H(C[6a]C[6a,6a]C[6a]) +97X H7 H(C[6a]C[6a]2) +97X H8 H(C[6a]C[6a,6a]C[6a]) +97X H9 H(CC[6a]HN) +97X H10 H(CC[6a]HN) +97X H11 H(C[6a]C[6a,6a]C[6a]) +97X H12 H(C[6a]C[6a]2) +97X H13 H(C[6a]C[6a]2) +97X H14 H(C[6a]C[6a,6a]C[6a]) +97X H15 H(C[6a]C[6a]2) +97X H16 H(N[6a]C[6a]N[6a]) +97X H17 H(NCH) +97X H18 H(NCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -97X N1 C2 TRIPLE n 1.149 0.0200 1.149 0.0200 -97X C2 C3 SINGLE n 1.439 0.0100 1.439 0.0100 -97X C27 O28 DOUBLE n 1.246 0.0100 1.246 0.0100 -97X C27 N25 SINGLE y 1.345 0.0100 1.345 0.0100 -97X C20 C27 SINGLE y 1.464 0.0100 1.464 0.0100 -97X C20 C19 DOUBLE y 1.396 0.0101 1.396 0.0101 -97X C18 C19 SINGLE y 1.361 0.0100 1.361 0.0100 -97X N24 N25 SINGLE y 1.378 0.0148 1.378 0.0148 -97X C20 C21 SINGLE y 1.400 0.0118 1.400 0.0118 -97X C17 C18 DOUBLE y 1.391 0.0100 1.391 0.0100 -97X C33 C34 DOUBLE y 1.361 0.0108 1.361 0.0108 -97X C4 C34 SINGLE y 1.409 0.0119 1.409 0.0119 -97X C23 N24 DOUBLE y 1.298 0.0100 1.298 0.0100 -97X C21 C23 SINGLE y 1.432 0.0100 1.432 0.0100 -97X C21 C22 DOUBLE y 1.416 0.0111 1.416 0.0111 -97X C17 C22 SINGLE y 1.391 0.0200 1.391 0.0200 -97X C17 C16 SINGLE n 1.475 0.0100 1.475 0.0100 -97X C32 C33 SINGLE y 1.402 0.0131 1.402 0.0131 -97X C15 C16 SINGLE y 1.407 0.0100 1.407 0.0100 -97X C15 N14 DOUBLE y 1.322 0.0100 1.322 0.0100 -97X C23 C29 SINGLE n 1.507 0.0100 1.507 0.0100 -97X C4 C3 DOUBLE y 1.421 0.0138 1.421 0.0138 -97X C10 C3 SINGLE y 1.407 0.0200 1.407 0.0200 -97X C11 C16 DOUBLE y 1.391 0.0113 1.391 0.0113 -97X C29 N30 SINGLE n 1.467 0.0144 1.467 0.0144 -97X N12 N14 SINGLE y 1.371 0.0112 1.371 0.0112 -97X C4 C7 SINGLE y 1.422 0.0100 1.422 0.0100 -97X N12 C11 SINGLE y 1.376 0.0176 1.376 0.0176 -97X C10 C11 SINGLE n 1.476 0.0100 1.476 0.0100 +97X N1 C2 TRIPLE n 1.147 0.0187 1.147 0.0187 +97X C2 C3 SINGLE n 1.435 0.0100 1.435 0.0100 +97X C27 O28 DOUBLE n 1.245 0.0100 1.245 0.0100 +97X C27 N25 SINGLE y 1.352 0.0124 1.352 0.0124 +97X C20 C27 SINGLE y 1.463 0.0100 1.463 0.0100 +97X C20 C19 DOUBLE y 1.398 0.0101 1.398 0.0101 +97X C18 C19 SINGLE y 1.371 0.0100 1.371 0.0100 +97X N24 N25 SINGLE y 1.374 0.0133 1.374 0.0133 +97X C20 C21 SINGLE y 1.405 0.0100 1.405 0.0100 +97X C17 C18 DOUBLE y 1.415 0.0100 1.415 0.0100 +97X C33 C34 DOUBLE y 1.361 0.0100 1.361 0.0100 +97X C4 C34 SINGLE y 1.413 0.0110 1.413 0.0110 +97X C23 N24 DOUBLE y 1.321 0.0105 1.321 0.0105 +97X C21 C23 SINGLE y 1.427 0.0100 1.427 0.0100 +97X C21 C22 DOUBLE y 1.419 0.0133 1.419 0.0133 +97X C17 C22 SINGLE y 1.373 0.0100 1.373 0.0100 +97X C17 C16 SINGLE n 1.474 0.0100 1.474 0.0100 +97X C32 C33 SINGLE y 1.402 0.0144 1.402 0.0144 +97X C15 C16 SINGLE y 1.408 0.0100 1.408 0.0100 +97X C15 N14 DOUBLE y 1.324 0.0100 1.324 0.0100 +97X C23 C29 SINGLE n 1.509 0.0100 1.509 0.0100 +97X C4 C3 DOUBLE y 1.426 0.0100 1.426 0.0100 +97X C10 C3 SINGLE y 1.416 0.0172 1.416 0.0172 +97X C11 C16 DOUBLE y 1.411 0.0200 1.411 0.0200 +97X C29 N30 SINGLE n 1.452 0.0200 1.452 0.0200 +97X N12 N14 SINGLE y 1.358 0.0117 1.358 0.0117 +97X C4 C7 SINGLE y 1.421 0.0100 1.421 0.0100 +97X N12 C11 SINGLE y 1.351 0.0100 1.351 0.0100 +97X C10 C11 SINGLE n 1.478 0.0100 1.478 0.0100 97X N12 C13 SINGLE n 1.460 0.0100 1.460 0.0100 -97X C10 C9 DOUBLE y 1.394 0.0127 1.394 0.0127 -97X C31 C32 DOUBLE y 1.358 0.0118 1.358 0.0118 -97X C7 C31 SINGLE y 1.415 0.0105 1.415 0.0105 -97X C7 C8 DOUBLE y 1.415 0.0105 1.415 0.0105 -97X C8 C9 SINGLE y 1.363 0.0106 1.363 0.0106 -97X C8 H1 SINGLE n 1.082 0.0130 0.944 0.0160 -97X C13 H2 SINGLE n 1.089 0.0100 0.969 0.0184 -97X C13 H3 SINGLE n 1.089 0.0100 0.969 0.0184 -97X C13 H4 SINGLE n 1.089 0.0100 0.969 0.0184 -97X C15 H5 SINGLE n 1.082 0.0130 0.943 0.0100 -97X C22 H6 SINGLE n 1.082 0.0130 0.939 0.0152 -97X C18 H7 SINGLE n 1.082 0.0130 0.936 0.0100 -97X C19 H8 SINGLE n 1.082 0.0130 0.943 0.0175 -97X C29 H9 SINGLE n 1.089 0.0100 0.981 0.0172 -97X C29 H10 SINGLE n 1.089 0.0100 0.981 0.0172 -97X C31 H11 SINGLE n 1.082 0.0130 0.944 0.0192 -97X C32 H12 SINGLE n 1.082 0.0130 0.944 0.0184 -97X C33 H13 SINGLE n 1.082 0.0130 0.944 0.0184 -97X C34 H14 SINGLE n 1.082 0.0130 0.947 0.0180 -97X C9 H15 SINGLE n 1.082 0.0130 0.936 0.0100 -97X N25 H16 SINGLE n 1.016 0.0100 0.869 0.0200 -97X N30 H17 SINGLE n 1.036 0.0160 0.965 0.0200 -97X N30 H18 SINGLE n 1.036 0.0160 0.965 0.0200 +97X C10 C9 DOUBLE y 1.391 0.0100 1.391 0.0100 +97X C31 C32 DOUBLE y 1.359 0.0134 1.359 0.0134 +97X C7 C31 SINGLE y 1.415 0.0121 1.415 0.0121 +97X C7 C8 DOUBLE y 1.415 0.0121 1.415 0.0121 +97X C8 C9 SINGLE y 1.371 0.0100 1.371 0.0100 +97X C8 H1 SINGLE n 1.085 0.0150 0.944 0.0171 +97X C13 H2 SINGLE n 1.092 0.0100 0.965 0.0145 +97X C13 H3 SINGLE n 1.092 0.0100 0.965 0.0145 +97X C13 H4 SINGLE n 1.092 0.0100 0.965 0.0145 +97X C15 H5 SINGLE n 1.085 0.0150 0.941 0.0121 +97X C22 H6 SINGLE n 1.085 0.0150 0.940 0.0200 +97X C18 H7 SINGLE n 1.085 0.0150 0.940 0.0109 +97X C19 H8 SINGLE n 1.085 0.0150 0.942 0.0200 +97X C29 H9 SINGLE n 1.092 0.0100 0.979 0.0183 +97X C29 H10 SINGLE n 1.092 0.0100 0.979 0.0183 +97X C31 H11 SINGLE n 1.085 0.0150 0.944 0.0200 +97X C32 H12 SINGLE n 1.085 0.0150 0.944 0.0200 +97X C33 H13 SINGLE n 1.085 0.0150 0.944 0.0200 +97X C34 H14 SINGLE n 1.085 0.0150 0.944 0.0132 +97X C9 H15 SINGLE n 1.085 0.0150 0.940 0.0109 +97X N25 H16 SINGLE n 1.013 0.0120 0.870 0.0200 +97X N30 H17 SINGLE n 1.018 0.0520 0.902 0.0200 +97X N30 H18 SINGLE n 1.018 0.0520 0.902 0.0200 loop_ _chem_comp_angle.comp_id @@ -140,93 +195,93 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -97X C34 C4 C3 123.289 1.85 -97X C34 C4 C7 117.614 1.50 -97X C3 C4 C7 119.097 1.50 -97X C4 C7 C31 119.337 1.50 -97X C4 C7 C8 119.230 1.50 -97X C31 C7 C8 121.433 1.50 -97X C7 C8 C9 121.239 1.50 -97X C7 C8 H1 119.396 1.50 -97X C9 C8 H1 119.358 1.50 -97X C3 C10 C11 120.914 1.50 -97X C3 C10 C9 119.228 1.58 -97X C11 C10 C9 119.858 1.50 -97X N14 N12 C11 112.029 1.50 -97X N14 N12 C13 118.244 2.18 -97X C11 N12 C13 124.795 3.00 -97X N12 C13 H2 109.462 1.50 -97X N12 C13 H3 109.462 1.50 -97X N12 C13 H4 109.462 1.50 -97X H2 C13 H3 109.466 1.50 -97X H2 C13 H4 109.466 1.50 -97X H3 C13 H4 109.466 1.50 -97X C16 C15 N14 111.175 1.50 -97X C16 C15 H5 125.898 3.00 -97X N14 C15 H5 122.927 2.33 -97X C18 C17 C22 119.643 1.64 -97X C18 C17 C16 120.064 1.50 -97X C22 C17 C16 120.293 1.50 -97X C27 C20 C19 120.840 1.50 -97X C27 C20 C21 119.784 1.50 -97X C19 C20 C21 119.376 1.50 -97X C20 C21 C23 118.323 1.50 -97X C20 C21 C22 119.376 1.50 -97X C23 C21 C22 122.300 1.50 -97X C21 C22 C17 120.252 2.81 -97X C21 C22 H6 119.937 1.50 -97X C17 C22 H6 119.811 1.50 -97X C16 C11 N12 107.287 2.05 -97X C16 C11 C10 130.593 2.03 -97X N12 C11 C10 122.121 1.71 -97X C17 C16 C15 126.212 2.56 -97X C17 C16 C11 125.980 2.75 -97X C15 C16 C11 107.808 3.00 -97X C19 C18 C17 120.483 1.50 -97X C19 C18 H7 119.946 1.50 -97X C17 C18 H7 119.572 1.50 -97X C20 C19 C18 120.870 1.50 -97X C20 C19 H8 119.803 1.50 -97X C18 C19 H8 119.327 1.50 -97X N1 C2 C3 177.968 1.50 -97X N24 C23 C21 121.352 1.50 -97X N24 C23 C29 116.510 1.50 -97X C21 C23 C29 122.138 1.50 -97X O28 C27 N25 121.003 1.50 -97X O28 C27 C20 123.941 1.50 -97X N25 C27 C20 115.057 1.50 -97X C23 C29 N30 112.424 2.20 -97X C23 C29 H9 108.665 1.50 -97X C23 C29 H10 108.665 1.50 -97X N30 C29 H9 107.542 2.93 -97X N30 C29 H10 107.542 2.93 -97X H9 C29 H10 107.838 1.50 -97X C2 C3 C4 118.432 1.50 -97X C2 C3 C10 120.980 2.35 -97X C4 C3 C10 120.587 1.50 -97X C32 C31 C7 120.989 1.50 -97X C32 C31 H11 119.624 1.50 -97X C7 C31 H11 119.396 1.50 -97X C33 C32 C31 120.402 1.50 -97X C33 C32 H12 119.771 1.50 -97X C31 C32 H12 119.827 1.50 -97X C34 C33 C32 120.402 1.50 -97X C34 C33 H13 119.827 1.50 -97X C32 C33 H13 119.771 1.50 -97X C33 C34 C4 121.247 1.50 -97X C33 C34 H14 119.494 1.50 -97X C4 C34 H14 119.258 1.50 -97X C10 C9 C8 120.626 1.50 -97X C10 C9 H15 119.718 1.50 -97X C8 C9 H15 119.656 1.50 -97X C15 N14 N12 103.919 1.50 -97X N25 N24 C23 119.280 1.54 -97X C27 N25 N24 126.205 1.50 -97X C27 N25 H16 117.319 1.50 -97X N24 N25 H16 116.477 1.70 -97X C29 N30 H17 104.789 3.00 -97X C29 N30 H18 104.789 3.00 -97X H17 N30 H18 107.163 3.00 +97X C34 C4 C3 123.781 1.50 +97X C34 C4 C7 117.652 1.50 +97X C3 C4 C7 118.568 1.50 +97X C4 C7 C31 119.335 1.50 +97X C4 C7 C8 119.378 1.50 +97X C31 C7 C8 121.288 1.51 +97X C7 C8 C9 121.536 1.50 +97X C7 C8 H1 119.283 1.50 +97X C9 C8 H1 119.181 1.50 +97X C3 C10 C11 120.850 2.61 +97X C3 C10 C9 119.376 2.58 +97X C11 C10 C9 119.774 1.72 +97X N14 N12 C11 110.474 1.50 +97X N14 N12 C13 120.154 1.78 +97X C11 N12 C13 129.372 1.50 +97X N12 C13 H2 109.467 1.50 +97X N12 C13 H3 109.467 1.50 +97X N12 C13 H4 109.467 1.50 +97X H2 C13 H3 109.386 2.49 +97X H2 C13 H4 109.386 2.49 +97X H3 C13 H4 109.386 2.49 +97X C16 C15 N14 110.468 1.50 +97X C16 C15 H5 124.822 3.00 +97X N14 C15 H5 124.710 1.50 +97X C18 C17 C22 119.091 1.50 +97X C18 C17 C16 119.545 3.00 +97X C22 C17 C16 121.364 2.12 +97X C27 C20 C19 120.415 1.50 +97X C27 C20 C21 120.192 1.50 +97X C19 C20 C21 119.393 1.50 +97X C20 C21 C23 118.358 1.50 +97X C20 C21 C22 119.393 1.50 +97X C23 C21 C22 122.249 1.50 +97X C21 C22 C17 120.326 3.00 +97X C21 C22 H6 119.948 1.50 +97X C17 C22 H6 119.726 1.50 +97X C16 C11 N12 106.432 2.13 +97X C16 C11 C10 130.018 3.00 +97X N12 C11 C10 123.550 3.00 +97X C17 C16 C15 125.526 1.64 +97X C17 C16 C11 126.213 3.00 +97X C15 C16 C11 108.260 3.00 +97X C19 C18 C17 120.913 1.50 +97X C19 C18 H7 119.711 1.50 +97X C17 C18 H7 119.377 1.50 +97X C20 C19 C18 120.889 1.50 +97X C20 C19 H8 119.811 1.50 +97X C18 C19 H8 119.295 1.50 +97X N1 C2 C3 180.000 3.00 +97X N24 C23 C21 121.513 1.50 +97X N24 C23 C29 116.577 2.50 +97X C21 C23 C29 121.909 1.50 +97X O28 C27 N25 120.729 1.50 +97X O28 C27 C20 124.295 1.50 +97X N25 C27 C20 114.976 1.50 +97X C23 C29 N30 112.385 3.00 +97X C23 C29 H9 108.553 1.80 +97X C23 C29 H10 108.553 1.80 +97X N30 C29 H9 108.258 1.50 +97X N30 C29 H10 108.258 1.50 +97X H9 C29 H10 107.846 1.50 +97X C2 C3 C4 118.841 1.50 +97X C2 C3 C10 120.807 3.00 +97X C4 C3 C10 120.352 2.47 +97X C32 C31 C7 120.969 1.50 +97X C32 C31 H11 119.634 1.50 +97X C7 C31 H11 119.398 1.50 +97X C33 C32 C31 120.399 1.50 +97X C33 C32 H12 119.785 1.50 +97X C31 C32 H12 119.816 1.50 +97X C34 C33 C32 120.399 1.50 +97X C34 C33 H13 119.816 1.50 +97X C32 C33 H13 119.785 1.50 +97X C33 C34 C4 121.244 1.50 +97X C33 C34 H14 119.502 1.50 +97X C4 C34 H14 119.254 1.50 +97X C10 C9 C8 120.790 1.50 +97X C10 C9 H15 119.670 1.50 +97X C8 C9 H15 119.539 1.50 +97X C15 N14 N12 104.365 1.50 +97X N25 N24 C23 119.248 2.38 +97X C27 N25 N24 125.712 1.50 +97X C27 N25 H16 118.231 1.50 +97X N24 N25 H16 116.057 3.00 +97X C29 N30 H17 109.190 1.50 +97X C29 N30 H18 109.190 1.50 +97X H17 N30 H18 108.471 2.31 loop_ _chem_comp_tor.comp_id @@ -238,39 +293,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -97X const_49 C20 C21 C22 C17 0.000 10.0 2 -97X const_66 C20 C21 C23 C29 180.000 10.0 2 -97X const_30 N12 C11 C16 C17 180.000 10.0 2 -97X const_37 C17 C18 C19 C20 0.000 10.0 2 -97X other_tor_1 N1 C2 C3 C4 90.000 10.0 1 -97X sp2_sp3_2 N24 C23 C29 N30 -90.000 10.0 6 -97X const_64 C29 C23 N24 N25 180.000 10.0 2 -97X const_59 O28 C27 N25 N24 180.000 10.0 2 +97X const_0 C20 C21 C22 C17 0.000 0.0 1 +97X const_1 C20 C21 C23 C29 180.000 0.0 1 +97X const_2 N12 C11 C16 C17 180.000 0.0 1 +97X const_3 C17 C18 C19 C20 0.000 0.0 1 +97X sp2_sp3_1 N24 C23 C29 N30 -90.000 20.0 6 +97X const_4 C29 C23 N24 N25 180.000 0.0 1 +97X const_5 O28 C27 N25 N24 180.000 0.0 1 97X sp3_sp3_1 C23 C29 N30 H17 180.000 10.0 3 -97X const_93 C34 C4 C7 C31 0.000 10.0 2 -97X const_sp2_sp2_4 C2 C3 C4 C34 0.000 5.0 2 -97X const_70 C33 C34 C4 C3 180.000 10.0 2 -97X const_81 C7 C31 C32 C33 0.000 10.0 2 -97X const_77 C31 C32 C33 C34 0.000 10.0 2 -97X const_73 C32 C33 C34 C4 0.000 10.0 2 -97X const_61 C23 N24 N25 C27 0.000 10.0 2 -97X const_85 C32 C31 C7 C4 0.000 10.0 2 -97X const_17 C4 C7 C8 C9 0.000 10.0 2 -97X const_13 C7 C8 C9 C10 0.000 10.0 2 -97X sp2_sp2_5 C3 C10 C11 C16 180.000 5.0 2 -97X const_sp2_sp2_8 C11 C10 C3 C2 0.000 5.0 2 -97X const_sp2_sp2_9 C3 C10 C9 C8 0.000 5.0 2 -97X const_98 C16 C11 N12 C13 180.000 10.0 2 -97X const_22 C13 N12 N14 C15 180.000 10.0 2 -97X sp2_sp3_7 N14 N12 C13 H2 150.000 10.0 6 -97X const_26 N14 C15 C16 C17 180.000 10.0 2 -97X const_23 C16 C15 N14 N12 0.000 10.0 2 -97X const_89 C18 C17 C22 C21 0.000 10.0 2 -97X sp2_sp2_1 C15 C16 C17 C18 180.000 5.0 2 -97X const_33 C22 C17 C18 C19 0.000 10.0 2 -97X const_45 C27 C20 C21 C23 0.000 10.0 2 -97X const_42 C18 C19 C20 C27 180.000 10.0 2 -97X const_56 C19 C20 C27 O28 0.000 10.0 2 +97X const_6 C34 C4 C7 C31 0.000 0.0 1 +97X const_7 C2 C3 C4 C34 0.000 0.0 1 +97X const_8 C33 C34 C4 C3 180.000 0.0 1 +97X const_9 C7 C31 C32 C33 0.000 0.0 1 +97X const_10 C31 C32 C33 C34 0.000 0.0 1 +97X const_11 C32 C33 C34 C4 0.000 0.0 1 +97X const_12 C23 N24 N25 C27 0.000 0.0 1 +97X const_13 C32 C31 C7 C4 0.000 0.0 1 +97X const_14 C4 C7 C8 C9 0.000 0.0 1 +97X const_15 C7 C8 C9 C10 0.000 0.0 1 +97X sp2_sp2_1 C3 C10 C11 C16 180.000 5.0 2 +97X const_16 C11 C10 C3 C2 0.000 0.0 1 +97X const_17 C3 C10 C9 C8 0.000 0.0 1 +97X const_18 C16 C11 N12 C13 180.000 0.0 1 +97X const_19 C13 N12 N14 C15 180.000 0.0 1 +97X sp2_sp3_2 N14 N12 C13 H2 150.000 20.0 6 +97X const_20 N14 C15 C16 C17 180.000 0.0 1 +97X const_21 C16 C15 N14 N12 0.000 0.0 1 +97X const_22 C18 C17 C22 C21 0.000 0.0 1 +97X sp2_sp2_2 C15 C16 C17 C18 180.000 5.0 2 +97X const_23 C22 C17 C18 C19 0.000 0.0 1 +97X const_24 C27 C20 C21 C23 0.000 0.0 1 +97X const_25 C18 C19 C20 C27 180.000 0.0 1 +97X const_26 C19 C20 C27 O28 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -286,41 +340,88 @@ _chem_comp_plane_atom.dist_esd 97X plan-1 C22 0.020 97X plan-1 C23 0.020 97X plan-1 C27 0.020 -97X plan-1 C29 0.020 -97X plan-1 H16 0.020 -97X plan-1 H6 0.020 -97X plan-1 H7 0.020 -97X plan-1 H8 0.020 -97X plan-1 N24 0.020 -97X plan-1 N25 0.020 -97X plan-1 O28 0.020 -97X plan-2 C10 0.020 -97X plan-2 C11 0.020 -97X plan-2 C2 0.020 -97X plan-2 C3 0.020 -97X plan-2 C31 0.020 -97X plan-2 C32 0.020 -97X plan-2 C33 0.020 -97X plan-2 C34 0.020 -97X plan-2 C4 0.020 -97X plan-2 C7 0.020 -97X plan-2 C8 0.020 -97X plan-2 C9 0.020 -97X plan-2 H1 0.020 -97X plan-2 H11 0.020 -97X plan-2 H12 0.020 -97X plan-2 H13 0.020 -97X plan-2 H14 0.020 -97X plan-2 H15 0.020 +97X plan-1 H6 0.020 +97X plan-1 H7 0.020 +97X plan-1 H8 0.020 +97X plan-2 C19 0.020 +97X plan-2 C20 0.020 +97X plan-2 C21 0.020 +97X plan-2 C22 0.020 +97X plan-2 C23 0.020 +97X plan-2 C27 0.020 +97X plan-2 C29 0.020 +97X plan-2 H16 0.020 +97X plan-2 N24 0.020 +97X plan-2 N25 0.020 +97X plan-2 O28 0.020 97X plan-3 C10 0.020 97X plan-3 C11 0.020 97X plan-3 C13 0.020 97X plan-3 C15 0.020 97X plan-3 C16 0.020 97X plan-3 C17 0.020 -97X plan-3 H5 0.020 +97X plan-3 H5 0.020 97X plan-3 N12 0.020 97X plan-3 N14 0.020 +97X plan-4 C10 0.020 +97X plan-4 C11 0.020 +97X plan-4 C2 0.020 +97X plan-4 C3 0.020 +97X plan-4 C31 0.020 +97X plan-4 C34 0.020 +97X plan-4 C4 0.020 +97X plan-4 C7 0.020 +97X plan-4 C8 0.020 +97X plan-4 C9 0.020 +97X plan-4 H1 0.020 +97X plan-4 H15 0.020 +97X plan-5 C3 0.020 +97X plan-5 C31 0.020 +97X plan-5 C32 0.020 +97X plan-5 C33 0.020 +97X plan-5 C34 0.020 +97X plan-5 C4 0.020 +97X plan-5 C7 0.020 +97X plan-5 C8 0.020 +97X plan-5 H11 0.020 +97X plan-5 H12 0.020 +97X plan-5 H13 0.020 +97X plan-5 H14 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +97X ring-1 C17 YES +97X ring-1 C20 YES +97X ring-1 C21 YES +97X ring-1 C22 YES +97X ring-1 C18 YES +97X ring-1 C19 YES +97X ring-2 C20 YES +97X ring-2 C21 YES +97X ring-2 C23 YES +97X ring-2 C27 YES +97X ring-2 N24 YES +97X ring-2 N25 YES +97X ring-3 N12 YES +97X ring-3 C15 YES +97X ring-3 C11 YES +97X ring-3 C16 YES +97X ring-3 N14 YES +97X ring-4 C4 YES +97X ring-4 C7 YES +97X ring-4 C8 YES +97X ring-4 C10 YES +97X ring-4 C3 YES +97X ring-4 C9 YES +97X ring-5 C4 YES +97X ring-5 C7 YES +97X ring-5 C31 YES +97X ring-5 C32 YES +97X ring-5 C33 YES +97X ring-5 C34 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -328,20 +429,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -97X SMILES ACDLabs 12.01 N#Cc1c2ccccc2ccc1c1n(C)ncc1c1ccc2C(=O)NN=C(CN)c2c1 -97X InChI InChI 1.03 InChI=1S/C24H18N6O/c1-30-23(17-8-6-14-4-2-3-5-16(14)20(17)11-25)21(13-27-30)15-7-9-18-19(10-15)22(12-26)28-29-24(18)31/h2-10,13H,12,26H2,1H3,(H,29,31) -97X InChIKey InChI 1.03 KRKVZAJFLCDWPU-UHFFFAOYSA-N -97X SMILES_CANONICAL CACTVS 3.385 Cn1ncc(c2ccc3C(=O)NN=C(CN)c3c2)c1c4ccc5ccccc5c4C#N -97X SMILES CACTVS 3.385 Cn1ncc(c2ccc3C(=O)NN=C(CN)c3c2)c1c4ccc5ccccc5c4C#N -97X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cn1c(c(cn1)c2ccc3c(c2)C(=NNC3=O)CN)c4ccc5ccccc5c4C#N -97X SMILES "OpenEye OEToolkits" 2.0.7 Cn1c(c(cn1)c2ccc3c(c2)C(=NNC3=O)CN)c4ccc5ccccc5c4C#N +97X SMILES ACDLabs 12.01 "N#Cc1c2ccccc2ccc1c1n(C)ncc1c1ccc2C(=O)NN=C(CN)c2c1" +97X InChI InChI 1.03 "InChI=1S/C24H18N6O/c1-30-23(17-8-6-14-4-2-3-5-16(14)20(17)11-25)21(13-27-30)15-7-9-18-19(10-15)22(12-26)28-29-24(18)31/h2-10,13H,12,26H2,1H3,(H,29,31)" +97X InChIKey InChI 1.03 KRKVZAJFLCDWPU-UHFFFAOYSA-N +97X SMILES_CANONICAL CACTVS 3.385 "Cn1ncc(c2ccc3C(=O)NN=C(CN)c3c2)c1c4ccc5ccccc5c4C#N" +97X SMILES CACTVS 3.385 "Cn1ncc(c2ccc3C(=O)NN=C(CN)c3c2)c1c4ccc5ccccc5c4C#N" +97X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c(c(cn1)c2ccc3c(c2)C(=NNC3=O)CN)c4ccc5ccccc5c4C#N" +97X SMILES "OpenEye OEToolkits" 2.0.7 "Cn1c(c(cn1)c2ccc3c(c2)C(=NNC3=O)CN)c4ccc5ccccc5c4C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -97X acedrg 243 "dictionary generator" -97X acedrg_database 11 "data source" -97X rdkit 2017.03.2 "Chemoinformatics tool" -97X refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +97X acedrg 326 "dictionary generator" +97X acedrg_database 12 "data source" +97X rdkit 2023.03.3 "Chemoinformatics tool" +97X servalcat 0.4.120 'optimization tool' diff --git a/9/98Z.cif b/9/98Z.cif index a4cdc2f42..e42a15fa2 100644 --- a/9/98Z.cif +++ b/9/98Z.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,64 +7,88 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -98Z 98Z 1~{H}-indole-3-carbonitrile NON-POLYMER 17 11 . -# +98Z 98Z "1~{H}-indole-3-carbonitrile" NON-POLYMER 17 11 . + data_comp_98Z -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -98Z C10 C CR16 0 185.159 285.390 109.110 -98Z N01 N NSP 0 183.916 284.569 105.272 -98Z C02 C CSP 0 184.433 284.107 106.188 -98Z C03 C CR5 0 185.093 283.508 107.297 -98Z C04 C CR15 0 185.571 282.214 107.345 -98Z N05 N NR5 0 186.139 282.009 108.573 -98Z C06 C CR56 0 186.042 283.151 109.333 -98Z C07 C CR16 0 186.477 283.406 110.634 -98Z C08 C CR16 0 186.238 284.665 111.146 -98Z C09 C CR16 0 185.586 285.647 110.392 -98Z C11 C CR56 0 185.385 284.123 108.561 -98Z H1 H H 0 184.724 286.051 108.613 -98Z H2 H H 0 185.525 281.566 106.664 -98Z H3 H H 0 186.511 281.258 108.834 -98Z H4 H H 0 186.916 282.744 111.140 -98Z H5 H H 0 186.520 284.866 112.020 -98Z H6 H H 0 185.438 286.498 110.771 +98Z C10 C1 C CR16 0 -0.677 0.231 -1.431 +98Z N01 N1 N NSP 0 2.575 2.648 -1.755 +98Z C02 C2 C CSP 0 2.062 1.932 -1.027 +98Z C03 C3 C CR5 0 1.423 1.043 -0.121 +98Z C04 C4 C CR15 0 1.856 0.714 1.153 +98Z N05 N2 N NH1 0 0.969 -0.171 1.700 +98Z C06 C5 C CR56 0 -0.041 -0.430 0.805 +98Z C07 C6 C CR16 0 -1.152 -1.259 0.922 +98Z C08 C7 C CR16 0 -2.008 -1.322 -0.154 +98Z C09 C8 C CR16 0 -1.774 -0.587 -1.314 +98Z C11 C9 C CR56 0 0.215 0.322 -0.359 +98Z H1 H1 H H 0 -0.528 0.721 -2.214 +98Z H2 H2 H H 0 2.627 1.041 1.575 +98Z H3 H3 H H 0 1.036 -0.519 2.500 +98Z H4 H4 H H 0 -1.311 -1.757 1.706 +98Z H5 H5 H H 0 -2.768 -1.875 -0.104 +98Z H6 H6 H H 0 -2.380 -0.653 -2.033 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +98Z C10 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +98Z N01 N(CC[5a]) +98Z C02 C(C[5a]C[5a,6a]C[5a])(N) +98Z C03 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN){2|C<3>,2|H<1>} +98Z C04 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>} +98Z N05 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<2>,1|H<1>,2|C<3>} +98Z C06 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<2>,1|C<3>,3|H<1>} +98Z C07 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +98Z C08 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +98Z C09 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +98Z C11 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>} +98Z H1 H(C[6a]C[5a,6a]C[6a]) +98Z H2 H(C[5a]C[5a]N[5a]) +98Z H3 H(N[5a]C[5a,6a]C[5a]) +98Z H4 H(C[6a]C[5a,6a]C[6a]) +98Z H5 H(C[6a]C[6a]2) +98Z H6 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -98Z N01 C02 TRIPLE n 1.149 0.0200 1.149 0.0200 -98Z C02 C03 SINGLE n 1.423 0.0100 1.423 0.0100 -98Z C03 C04 DOUBLE y 1.379 0.0200 1.379 0.0200 -98Z C03 C11 SINGLE y 1.438 0.0100 1.438 0.0100 -98Z C04 N05 SINGLE y 1.364 0.0124 1.364 0.0124 -98Z N05 C06 SINGLE y 1.373 0.0100 1.373 0.0100 -98Z C10 C11 DOUBLE y 1.396 0.0100 1.396 0.0100 -98Z C06 C11 SINGLE y 1.403 0.0100 1.403 0.0100 -98Z C10 C09 SINGLE y 1.372 0.0100 1.372 0.0100 -98Z C06 C07 DOUBLE y 1.392 0.0100 1.392 0.0100 -98Z C08 C09 DOUBLE y 1.395 0.0112 1.395 0.0112 -98Z C07 C08 SINGLE y 1.376 0.0100 1.376 0.0100 -98Z C10 H1 SINGLE n 1.082 0.0130 0.934 0.0100 -98Z C04 H2 SINGLE n 1.082 0.0130 0.941 0.0142 -98Z N05 H3 SINGLE n 1.016 0.0100 0.878 0.0200 -98Z C07 H4 SINGLE n 1.082 0.0130 0.942 0.0188 -98Z C08 H5 SINGLE n 1.082 0.0130 0.941 0.0181 -98Z C09 H6 SINGLE n 1.082 0.0130 0.944 0.0181 +98Z N01 C02 TRIPLE n 1.143 0.0100 1.143 0.0100 +98Z C02 C03 SINGLE n 1.421 0.0100 1.421 0.0100 +98Z C03 C04 DOUBLE y 1.385 0.0142 1.385 0.0142 +98Z C03 C11 SINGLE y 1.433 0.0200 1.433 0.0200 +98Z C04 N05 SINGLE y 1.365 0.0124 1.365 0.0124 +98Z N05 C06 SINGLE y 1.373 0.0100 1.373 0.0100 +98Z C10 C11 DOUBLE y 1.397 0.0100 1.397 0.0100 +98Z C06 C11 SINGLE y 1.410 0.0100 1.410 0.0100 +98Z C10 C09 SINGLE y 1.373 0.0100 1.373 0.0100 +98Z C06 C07 DOUBLE y 1.392 0.0100 1.392 0.0100 +98Z C08 C09 DOUBLE y 1.394 0.0120 1.394 0.0120 +98Z C07 C08 SINGLE y 1.376 0.0101 1.376 0.0101 +98Z C10 H1 SINGLE n 1.085 0.0150 0.936 0.0100 +98Z C04 H2 SINGLE n 1.085 0.0150 0.938 0.0112 +98Z N05 H3 SINGLE n 1.013 0.0120 0.875 0.0200 +98Z C07 H4 SINGLE n 1.085 0.0150 0.942 0.0181 +98Z C08 H5 SINGLE n 1.085 0.0150 0.941 0.0176 +98Z C09 H6 SINGLE n 1.085 0.0150 0.943 0.0167 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -73,34 +96,35 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -98Z C11 C10 C09 118.817 1.50 -98Z C11 C10 H1 120.505 1.50 -98Z C09 C10 H1 120.678 1.50 -98Z N01 C02 C03 178.257 1.50 -98Z C02 C03 C04 125.292 2.24 -98Z C02 C03 C11 126.685 1.50 -98Z C04 C03 C11 108.023 1.50 -98Z C03 C04 N05 107.858 1.50 -98Z C03 C04 H2 127.357 1.50 -98Z N05 C04 H2 124.785 1.50 -98Z C04 N05 C06 109.230 1.50 -98Z C04 N05 H3 125.237 1.77 -98Z C06 N05 H3 125.539 1.60 -98Z N05 C06 C11 107.651 1.50 -98Z N05 C06 C07 130.099 1.50 -98Z C11 C06 C07 122.250 1.50 -98Z C06 C07 C08 117.385 1.50 -98Z C06 C07 H4 121.137 1.50 -98Z C08 C07 H4 121.477 1.50 -98Z C09 C08 C07 121.628 1.50 -98Z C09 C08 H5 119.240 1.50 -98Z C07 C08 H5 119.132 1.50 -98Z C10 C09 C08 121.212 1.50 -98Z C10 C09 H6 119.471 1.50 -98Z C08 C09 H6 119.316 1.50 -98Z C03 C11 C10 134.063 1.50 -98Z C03 C11 C06 107.231 1.50 -98Z C10 C11 C06 118.706 1.50 +98Z C11 C10 C09 118.811 1.50 +98Z C11 C10 H1 120.479 1.50 +98Z C09 C10 H1 120.709 1.50 +98Z N01 C02 C03 180.000 3.00 +98Z C02 C03 C04 126.156 3.00 +98Z C02 C03 C11 126.008 2.00 +98Z C04 C03 C11 107.836 1.50 +98Z C03 C04 N05 108.072 3.00 +98Z C03 C04 H2 126.406 3.00 +98Z N05 C04 H2 125.522 1.81 +98Z C04 N05 C06 109.249 1.50 +98Z C04 N05 H3 125.270 3.00 +98Z C06 N05 H3 125.480 3.00 +98Z N05 C06 C11 107.630 1.50 +98Z N05 C06 C07 130.096 1.50 +98Z C11 C06 C07 122.273 1.50 +98Z C06 C07 C08 117.418 1.50 +98Z C06 C07 H4 121.196 1.50 +98Z C08 C07 H4 121.386 1.50 +98Z C09 C08 C07 121.574 1.50 +98Z C09 C08 H5 119.272 1.50 +98Z C07 C08 H5 119.154 1.50 +98Z C10 C09 C08 121.228 1.50 +98Z C10 C09 H6 119.424 1.50 +98Z C08 C09 H6 119.348 1.50 +98Z C03 C11 C10 134.093 3.00 +98Z C03 C11 C06 107.212 1.50 +98Z C10 C11 C06 118.695 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -111,56 +135,81 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -98Z const_18 C09 C10 C11 C03 180.000 10.0 2 -98Z const_37 C08 C09 C10 C11 0.000 10.0 2 -98Z other_tor_1 N01 C02 C03 C04 90.000 10.0 1 -98Z const_36 C02 C03 C11 C10 0.000 10.0 2 -98Z const_sp2_sp2_3 C02 C03 C04 N05 180.000 5.0 2 -98Z const_sp2_sp2_5 C03 C04 N05 C06 0.000 5.0 2 -98Z const_sp2_sp2_9 C11 C06 N05 C04 0.000 5.0 2 -98Z const_13 N05 C06 C11 C03 0.000 10.0 2 -98Z const_23 N05 C06 C07 C08 180.000 10.0 2 -98Z const_25 C06 C07 C08 C09 0.000 10.0 2 -98Z const_29 C07 C08 C09 C10 0.000 10.0 2 +98Z const_0 C09 C10 C11 C03 180.000 0.0 1 +98Z const_1 C08 C09 C10 C11 0.000 0.0 1 +98Z const_2 C02 C03 C11 C10 0.000 0.0 1 +98Z const_3 C02 C03 C04 N05 180.000 0.0 1 +98Z const_4 C03 C04 N05 C06 0.000 0.0 1 +98Z const_5 C11 C06 N05 C04 0.000 0.0 1 +98Z const_6 N05 C06 C11 C03 0.000 0.0 1 +98Z const_7 N05 C06 C07 C08 180.000 0.0 1 +98Z const_8 C06 C07 C08 C09 0.000 0.0 1 +98Z const_9 C07 C08 C09 C10 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -98Z plan-1 C02 0.020 -98Z plan-1 C03 0.020 -98Z plan-1 C04 0.020 -98Z plan-1 C06 0.020 -98Z plan-1 C07 0.020 -98Z plan-1 C08 0.020 -98Z plan-1 C09 0.020 -98Z plan-1 C10 0.020 -98Z plan-1 C11 0.020 -98Z plan-1 H1 0.020 -98Z plan-1 H2 0.020 -98Z plan-1 H3 0.020 -98Z plan-1 H4 0.020 -98Z plan-1 H5 0.020 -98Z plan-1 H6 0.020 -98Z plan-1 N05 0.020 +98Z plan-1 C03 0.020 +98Z plan-1 C06 0.020 +98Z plan-1 C07 0.020 +98Z plan-1 C08 0.020 +98Z plan-1 C09 0.020 +98Z plan-1 C10 0.020 +98Z plan-1 C11 0.020 +98Z plan-1 H1 0.020 +98Z plan-1 H4 0.020 +98Z plan-1 H5 0.020 +98Z plan-1 H6 0.020 +98Z plan-1 N05 0.020 +98Z plan-2 C02 0.020 +98Z plan-2 C03 0.020 +98Z plan-2 C04 0.020 +98Z plan-2 C06 0.020 +98Z plan-2 C07 0.020 +98Z plan-2 C10 0.020 +98Z plan-2 C11 0.020 +98Z plan-2 H2 0.020 +98Z plan-2 H3 0.020 +98Z plan-2 N05 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +98Z ring-1 C10 YES +98Z ring-1 C06 YES +98Z ring-1 C07 YES +98Z ring-1 C08 YES +98Z ring-1 C09 YES +98Z ring-1 C11 YES +98Z ring-2 C03 YES +98Z ring-2 C04 YES +98Z ring-2 N05 YES +98Z ring-2 C06 YES +98Z ring-2 C11 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -98Z InChI InChI 1.03 InChI=1S/C9H6N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H -98Z InChIKey InChI 1.03 CHIFTAQVXHNVRW-UHFFFAOYSA-N -98Z SMILES_CANONICAL CACTVS 3.385 N#Cc1c[nH]c2ccccc12 -98Z SMILES CACTVS 3.385 N#Cc1c[nH]c2ccccc12 -98Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1ccc2c(c1)c(c[nH]2)C#N -98Z SMILES "OpenEye OEToolkits" 2.0.6 c1ccc2c(c1)c(c[nH]2)C#N +98Z InChI InChI 1.03 "InChI=1S/C9H6N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H" +98Z InChIKey InChI 1.03 CHIFTAQVXHNVRW-UHFFFAOYSA-N +98Z SMILES_CANONICAL CACTVS 3.385 "N#Cc1c[nH]c2ccccc12" +98Z SMILES CACTVS 3.385 "N#Cc1c[nH]c2ccccc12" +98Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)c(c[nH]2)C#N" +98Z SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)c(c[nH]2)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -98Z acedrg 243 "dictionary generator" -98Z acedrg_database 11 "data source" -98Z rdkit 2017.03.2 "Chemoinformatics tool" -98Z refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +98Z acedrg 326 "dictionary generator" +98Z acedrg_database 12 "data source" +98Z rdkit 2023.03.3 "Chemoinformatics tool" +98Z servalcat 0.4.120 'optimization tool' diff --git a/9/99S.cif b/9/99S.cif index 746bef9fa..e7c616dca 100644 --- a/9/99S.cif +++ b/9/99S.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,140 +7,201 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -99S 99S "methyl 5-{3-[(4S)-6-amino-5-cyano-3-methyl-4-(propan-2-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-5-cyanophenyl}thiophene-2-carboxylate" NON-POLYMER 54 33 . -# +99S 99S "methyl 5-{3-[(4S)-6-amino-5-cyano-3-methyl-4-(propan-2-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-5-cyanophenyl}thiophene-2-carboxylate" NON-POLYMER 54 33 . + data_comp_99S -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -99S O31 O O 0 12.019 -30.843 -23.694 -99S C30 C C 0 12.922 -30.559 -24.448 -99S O32 O O2 0 12.741 -30.216 -25.724 -99S C33 C CH3 0 12.614 -28.802 -25.999 -99S C28 C CR5 0 14.347 -30.554 -24.064 -99S C27 C CR15 0 15.454 -30.335 -24.829 -99S C26 C CR15 0 16.648 -30.418 -24.065 -99S S29 S S2 0 14.763 -30.848 -22.475 -99S C25 C CR5 0 16.397 -30.698 -22.740 -99S C21 C CR6 0 17.342 -30.863 -21.633 -99S C20 C CR16 0 17.212 -30.102 -20.473 -99S C19 C CR6 0 18.118 -30.260 -19.428 -99S C23 C CSP 0 17.981 -29.476 -18.227 -99S N24 N NSP 0 17.898 -28.886 -17.244 -99S C18 C CR16 0 19.153 -31.181 -19.546 -99S C22 C CR16 0 18.390 -31.780 -21.738 -99S C17 C CR6 0 19.320 -31.942 -20.706 -99S C4 C CT 0 20.465 -32.991 -20.867 -99S C14 C CH1 0 21.650 -32.838 -19.846 -99S C16 C CH3 0 22.423 -31.524 -19.952 -99S C15 C CH3 0 22.677 -33.974 -19.845 -99S C3 C CR6 0 19.837 -34.369 -20.584 -99S C8 C CSP 0 19.028 -34.522 -19.432 -99S N9 N NSP 0 18.416 -34.621 -18.463 -99S C2 C CR6 0 20.050 -35.492 -21.406 -99S N7 N NH2 0 19.559 -36.732 -21.264 -99S C5 C CR56 0 21.029 -32.988 -22.265 -99S C10 C CR5 0 21.465 -32.005 -23.129 -99S C13 C CH3 0 21.558 -30.529 -22.967 -99S N11 N NR5 0 21.841 -32.642 -24.254 -99S N12 N NRD5 0 21.661 -33.990 -24.163 -99S C6 C CR56 0 21.165 -34.191 -22.960 -99S O1 O O2 0 20.850 -35.445 -22.513 -99S H1 H H 0 13.432 -28.347 -25.740 -99S H2 H H 0 11.867 -28.439 -25.497 -99S H3 H H 0 12.459 -28.673 -26.948 -99S H4 H H 0 15.435 -30.151 -25.753 -99S H5 H H 0 17.508 -30.295 -24.428 -99S H6 H H 0 16.515 -29.487 -20.396 -99S H7 H H 0 19.761 -31.274 -18.831 -99S H8 H H 0 18.471 -32.288 -22.526 -99S H9 H H 0 21.270 -32.849 -18.937 -99S H10 H H 0 21.815 -30.783 -20.107 -99S H11 H H 0 23.057 -31.578 -20.688 -99S H12 H H 0 22.910 -31.368 -19.124 -99S H13 H H 0 22.992 -34.144 -20.748 -99S H14 H H 0 22.278 -34.784 -19.485 -99S H15 H H 0 23.435 -33.724 -19.288 -99S H16 H H 0 19.029 -36.920 -20.604 -99S H17 H H 0 19.769 -37.354 -21.834 -99S H18 H H 0 20.848 -30.218 -22.388 -99S H19 H H 0 21.473 -30.104 -23.833 -99S H20 H H 0 22.414 -30.299 -22.580 -99S H21 H H 0 22.172 -32.245 -24.985 +99S O31 O1 O O 0 5.246 0.319 3.367 +99S C30 C1 C C 0 5.698 0.321 2.245 +99S O32 O2 O O 0 7.004 0.354 1.944 +99S C33 C2 C CH3 0 7.962 0.386 3.029 +99S C28 C3 C CR5 0 4.865 0.287 1.025 +99S C27 C4 C CR15 0 5.240 0.289 -0.291 +99S C26 C5 C CR15 0 4.154 0.247 -1.181 +99S S29 S1 S S2 0 3.156 0.231 1.134 +99S C25 C6 C CR5 0 2.916 0.214 -0.570 +99S C21 C7 C CR6 0 1.569 0.162 -1.182 +99S C20 C8 C CR16 0 1.411 0.107 -2.562 +99S C19 C9 C CR6 0 0.149 0.056 -3.135 +99S C23 C10 C CSP 0 0.007 0.002 -4.568 +99S N24 N1 N NSP 0 -0.105 -0.041 -5.705 +99S C18 C11 C CR16 0 -0.976 0.052 -2.322 +99S C22 C12 C CR16 0 0.413 0.156 -0.392 +99S C17 C13 C CR6 0 -0.879 0.128 -0.931 +99S C4 C14 C CT 0 -2.207 0.100 -0.109 +99S C14 C15 C CH1 0 -2.166 0.358 1.467 +99S C16 C16 C CH3 0 -3.470 0.076 2.269 +99S C15 C17 C CH3 0 -1.628 1.738 1.936 +99S C3 C18 C CR6 0 -3.227 1.097 -0.744 +99S C8 C19 C CSP 0 -2.839 2.448 -0.951 +99S N9 N2 N NSP 0 -2.526 3.536 -1.117 +99S C2 C20 C CR6 0 -4.482 0.721 -1.136 +99S N7 N3 N NH2 0 -5.486 1.504 -1.555 +99S C5 C21 C CR56 0 -2.716 -1.315 -0.290 +99S C10 C22 C CR5 0 -2.233 -2.588 -0.049 +99S C13 C23 C CH3 0 -0.955 -3.098 0.519 +99S N11 N4 N NH1 0 -3.202 -3.439 -0.436 +99S N12 N5 N N20 0 -4.309 -2.820 -0.927 +99S C6 C24 C CR56 0 -3.987 -1.543 -0.832 +99S O1 O3 O O 0 -4.881 -0.588 -1.232 +99S H1 H1 H H 0 7.813 1.180 3.569 +99S H2 H2 H H 0 8.862 0.407 2.665 +99S H3 H3 H H 0 7.854 -0.406 3.580 +99S H4 H4 H H 0 6.130 0.316 -0.574 +99S H5 H5 H H 0 4.266 0.244 -2.121 +99S H6 H6 H H 0 2.168 0.107 -3.114 +99S H7 H7 H H 0 -1.823 0.018 -2.724 +99S H8 H8 H H 0 0.510 0.190 0.538 +99S H9 H9 H H 0 -1.515 -0.290 1.844 +99S H10 H10 H H 0 -4.168 0.692 1.989 +99S H11 H11 H H 0 -3.305 0.191 3.221 +99S H12 H12 H H 0 -3.766 -0.836 2.115 +99S H13 H13 H H 0 -0.867 1.995 1.393 +99S H14 H14 H H 0 -1.348 1.682 2.866 +99S H15 H15 H H 0 -2.322 2.415 1.849 +99S H16 H16 H H 0 -6.232 1.153 -1.846 +99S H17 H17 H H 0 -5.420 2.372 -1.529 +99S H18 H18 H H 0 -0.211 -2.710 0.041 +99S H19 H19 H H 0 -0.924 -4.061 0.435 +99S H20 H20 H H 0 -0.898 -2.855 1.453 +99S H21 H21 H H 0 -3.152 -4.314 -0.391 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +99S O31 O(CC[5a]O) +99S C30 C(C[5a]C[5a]S[5a])(OC)(O) +99S O32 O(CC[5a]O)(CH3) +99S C33 C(OC)(H)3 +99S C28 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<3>,1|H<1>} +99S C27 C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>} +99S C26 C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){3|C<3>} +99S S29 S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>} +99S C25 C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>} +99S C21 C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|C<2>,1|C<4>,1|H<1>,3|C<3>} +99S C20 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|S<2>,2|C<3>,2|H<1>} +99S C19 C[6a](C[6a]C[6a]H)2(CN){1|C<4>,2|C<3>} +99S C23 C(C[6a]C[6a]2)(N) +99S N24 N(CC[6a]) +99S C18 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]C)(H){1|C<4>,2|H<1>,3|C<3>} +99S C22 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C[6])(H){1|C<4>,1|S<2>,2|H<1>,4|C<3>} +99S C17 C[6a](C[6]C[5a,6]C[6]C)(C[6a]C[6a]H)2{2|C<2>,5|C<3>} +99S C4 C[6](C[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]C)(CCCH){1|C<4>,1|N<2>,1|O<2>,2|C<3>,2|H<1>,2|N<3>} +99S C14 C(C[6]C[5a,6]C[6a]C[6])(CH3)2(H) +99S C16 C(CC[6]CH)(H)3 +99S C15 C(CC[6]CH)(H)3 +99S C3 C[6](C[6]C[5a,6]C[6a]C)(C[6]O[6]N)(CN){4|C<3>} +99S C8 C(C[6]C[6]2)(N) +99S N9 N(CC[6]) +99S C2 C[6](O[6]C[5a,6])(C[6]C[6]C)(NHH){1|C<4>,1|N<2>,2|C<3>} +99S N7 N(C[6]C[6]O[6])(H)2 +99S C5 C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]C)(C[5a]N[5a]C){1|C<2>,1|H<1>,3|C<3>} +99S C10 C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3){1|C<4>,1|O<2>,2|C<3>} +99S C13 C(C[5a]C[5a,6]N[5a])(H)3 +99S N11 N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<4>,1|O<2>} +99S N12 N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H){1|C<3>,2|C<4>} +99S C6 C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(O[6]C[6]){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +99S O1 O[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]N){1|C<2>,1|C<3>,1|C<4>,1|N<3>} +99S H1 H(CHHO) +99S H2 H(CHHO) +99S H3 H(CHHO) +99S H4 H(C[5a]C[5a]2) +99S H5 H(C[5a]C[5a]2) +99S H6 H(C[6a]C[6a]2) +99S H7 H(C[6a]C[6a]2) +99S H8 H(C[6a]C[6a]2) +99S H9 H(CC[6]CC) +99S H10 H(CCHH) +99S H11 H(CCHH) +99S H12 H(CCHH) +99S H13 H(CCHH) +99S H14 H(CCHH) +99S H15 H(CCHH) +99S H16 H(NC[6]H) +99S H17 H(NC[6]H) +99S H18 H(CC[5a]HH) +99S H19 H(CC[5a]HH) +99S H20 H(CC[5a]HH) +99S H21 H(N[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -99S O32 C33 SINGLE n 1.445 0.0100 1.445 0.0100 -99S C30 O32 SINGLE n 1.332 0.0100 1.332 0.0100 -99S C28 C27 DOUBLE y 1.352 0.0140 1.352 0.0140 -99S C27 C26 SINGLE y 1.377 0.0200 1.377 0.0200 -99S C30 C28 SINGLE n 1.468 0.0173 1.468 0.0173 -99S O31 C30 DOUBLE n 1.209 0.0115 1.209 0.0115 -99S C28 S29 SINGLE y 1.695 0.0200 1.695 0.0200 -99S N11 N12 SINGLE y 1.361 0.0100 1.361 0.0100 -99S C10 N11 SINGLE y 1.348 0.0100 1.348 0.0100 -99S C26 C25 DOUBLE y 1.363 0.0200 1.363 0.0200 -99S C10 C13 SINGLE n 1.487 0.0100 1.487 0.0100 -99S N12 C6 DOUBLE y 1.314 0.0100 1.314 0.0100 -99S C5 C10 DOUBLE y 1.381 0.0187 1.381 0.0187 -99S S29 C25 SINGLE y 1.695 0.0200 1.695 0.0200 -99S C25 C21 SINGLE n 1.464 0.0100 1.464 0.0100 -99S C5 C6 SINGLE y 1.396 0.0200 1.396 0.0200 -99S C6 O1 SINGLE n 1.368 0.0100 1.368 0.0100 -99S C4 C5 SINGLE n 1.500 0.0100 1.500 0.0100 -99S C21 C22 SINGLE y 1.392 0.0100 1.392 0.0100 -99S C22 C17 DOUBLE y 1.389 0.0100 1.389 0.0100 -99S C21 C20 DOUBLE y 1.392 0.0100 1.392 0.0100 -99S C2 O1 SINGLE n 1.362 0.0100 1.362 0.0100 -99S C14 C16 SINGLE n 1.522 0.0129 1.522 0.0129 -99S C17 C4 SINGLE n 1.547 0.0100 1.547 0.0100 -99S C4 C14 SINGLE n 1.540 0.0145 1.540 0.0145 -99S C4 C3 SINGLE n 1.510 0.0182 1.510 0.0182 -99S C18 C17 SINGLE y 1.387 0.0100 1.387 0.0100 -99S C20 C19 SINGLE y 1.392 0.0100 1.392 0.0100 -99S C14 C15 SINGLE n 1.522 0.0129 1.522 0.0129 -99S C3 C2 DOUBLE n 1.373 0.0200 1.373 0.0200 -99S C2 N7 SINGLE n 1.337 0.0100 1.337 0.0100 -99S C3 C8 SINGLE n 1.413 0.0100 1.413 0.0100 -99S C19 C18 DOUBLE y 1.387 0.0103 1.387 0.0103 -99S C19 C23 SINGLE n 1.441 0.0104 1.441 0.0104 -99S C8 N9 TRIPLE n 1.149 0.0200 1.149 0.0200 -99S C23 N24 TRIPLE n 1.149 0.0200 1.149 0.0200 -99S C33 H1 SINGLE n 1.089 0.0100 0.970 0.0175 -99S C33 H2 SINGLE n 1.089 0.0100 0.970 0.0175 -99S C33 H3 SINGLE n 1.089 0.0100 0.970 0.0175 -99S C27 H4 SINGLE n 1.082 0.0130 0.942 0.0154 -99S C26 H5 SINGLE n 1.082 0.0130 0.942 0.0154 -99S C20 H6 SINGLE n 1.082 0.0130 0.932 0.0100 -99S C18 H7 SINGLE n 1.082 0.0130 0.945 0.0102 -99S C22 H8 SINGLE n 1.082 0.0130 0.942 0.0177 -99S C14 H9 SINGLE n 1.089 0.0100 0.988 0.0188 -99S C16 H10 SINGLE n 1.089 0.0100 0.973 0.0146 -99S C16 H11 SINGLE n 1.089 0.0100 0.973 0.0146 -99S C16 H12 SINGLE n 1.089 0.0100 0.973 0.0146 -99S C15 H13 SINGLE n 1.089 0.0100 0.973 0.0146 -99S C15 H14 SINGLE n 1.089 0.0100 0.973 0.0146 -99S C15 H15 SINGLE n 1.089 0.0100 0.973 0.0146 -99S N7 H16 SINGLE n 1.016 0.0100 0.868 0.0193 -99S N7 H17 SINGLE n 1.016 0.0100 0.868 0.0193 -99S C13 H18 SINGLE n 1.089 0.0100 0.968 0.0120 -99S C13 H19 SINGLE n 1.089 0.0100 0.968 0.0120 -99S C13 H20 SINGLE n 1.089 0.0100 0.968 0.0120 -99S N11 H21 SINGLE n 1.016 0.0100 0.896 0.0200 +99S O32 C33 SINGLE n 1.445 0.0100 1.445 0.0100 +99S C30 O32 SINGLE n 1.335 0.0100 1.335 0.0100 +99S C28 C27 DOUBLE y 1.365 0.0111 1.365 0.0111 +99S C27 C26 SINGLE y 1.399 0.0114 1.399 0.0114 +99S C30 C28 SINGLE n 1.474 0.0100 1.474 0.0100 +99S O31 C30 DOUBLE n 1.207 0.0100 1.207 0.0100 +99S C28 S29 SINGLE y 1.716 0.0100 1.716 0.0100 +99S N11 N12 SINGLE y 1.361 0.0100 1.361 0.0100 +99S C10 N11 SINGLE y 1.348 0.0100 1.348 0.0100 +99S C26 C25 DOUBLE y 1.370 0.0145 1.370 0.0145 +99S C10 C13 SINGLE n 1.486 0.0100 1.486 0.0100 +99S N12 C6 DOUBLE y 1.320 0.0100 1.320 0.0100 +99S C5 C10 DOUBLE y 1.379 0.0100 1.379 0.0100 +99S S29 C25 SINGLE y 1.721 0.0100 1.721 0.0100 +99S C25 C21 SINGLE n 1.469 0.0100 1.469 0.0100 +99S C5 C6 SINGLE y 1.395 0.0200 1.395 0.0200 +99S C6 O1 SINGLE n 1.367 0.0100 1.367 0.0100 +99S C4 C5 SINGLE n 1.505 0.0100 1.505 0.0100 +99S C21 C22 SINGLE y 1.394 0.0100 1.394 0.0100 +99S C22 C17 DOUBLE y 1.391 0.0100 1.391 0.0100 +99S C21 C20 DOUBLE y 1.389 0.0100 1.389 0.0100 +99S C2 O1 SINGLE n 1.368 0.0100 1.368 0.0100 +99S C14 C16 SINGLE n 1.526 0.0167 1.526 0.0167 +99S C17 C4 SINGLE n 1.543 0.0100 1.543 0.0100 +99S C4 C14 SINGLE n 1.542 0.0152 1.542 0.0152 +99S C4 C3 SINGLE n 1.522 0.0165 1.522 0.0165 +99S C18 C17 SINGLE y 1.389 0.0100 1.389 0.0100 +99S C20 C19 SINGLE y 1.390 0.0100 1.390 0.0100 +99S C14 C15 SINGLE n 1.526 0.0167 1.526 0.0167 +99S C3 C2 DOUBLE n 1.358 0.0100 1.358 0.0100 +99S C2 N7 SINGLE n 1.336 0.0100 1.336 0.0100 +99S C3 C8 SINGLE n 1.416 0.0100 1.416 0.0100 +99S C19 C18 DOUBLE y 1.390 0.0100 1.390 0.0100 +99S C19 C23 SINGLE n 1.441 0.0105 1.441 0.0105 +99S C8 N9 TRIPLE n 1.144 0.0144 1.144 0.0144 +99S C23 N24 TRIPLE n 1.143 0.0104 1.143 0.0104 +99S C33 H1 SINGLE n 1.092 0.0100 0.971 0.0163 +99S C33 H2 SINGLE n 1.092 0.0100 0.971 0.0163 +99S C33 H3 SINGLE n 1.092 0.0100 0.971 0.0163 +99S C27 H4 SINGLE n 1.085 0.0150 0.935 0.0138 +99S C26 H5 SINGLE n 1.085 0.0150 0.948 0.0200 +99S C20 H6 SINGLE n 1.085 0.0150 0.937 0.0100 +99S C18 H7 SINGLE n 1.085 0.0150 0.939 0.0102 +99S C22 H8 SINGLE n 1.085 0.0150 0.942 0.0153 +99S C14 H9 SINGLE n 1.092 0.0100 0.992 0.0178 +99S C16 H10 SINGLE n 1.092 0.0100 0.972 0.0156 +99S C16 H11 SINGLE n 1.092 0.0100 0.972 0.0156 +99S C16 H12 SINGLE n 1.092 0.0100 0.972 0.0156 +99S C15 H13 SINGLE n 1.092 0.0100 0.972 0.0156 +99S C15 H14 SINGLE n 1.092 0.0100 0.972 0.0156 +99S C15 H15 SINGLE n 1.092 0.0100 0.972 0.0156 +99S N7 H16 SINGLE n 1.013 0.0120 0.872 0.0200 +99S N7 H17 SINGLE n 1.013 0.0120 0.872 0.0200 +99S C13 H18 SINGLE n 1.092 0.0100 0.967 0.0110 +99S C13 H19 SINGLE n 1.092 0.0100 0.967 0.0110 +99S C13 H20 SINGLE n 1.092 0.0100 0.967 0.0110 +99S N11 H21 SINGLE n 1.013 0.0120 0.877 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -149,102 +209,103 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -99S O32 C30 C28 112.065 1.50 -99S O32 C30 O31 124.173 1.50 -99S C28 C30 O31 123.762 1.69 -99S C33 O32 C30 115.910 1.50 -99S O32 C33 H1 109.345 1.50 -99S O32 C33 H2 109.345 1.50 -99S O32 C33 H3 109.345 1.50 -99S H1 C33 H2 109.532 1.53 -99S H1 C33 H3 109.532 1.53 -99S H2 C33 H3 109.532 1.53 -99S C27 C28 C30 131.137 2.33 -99S C27 C28 S29 108.465 3.00 -99S C30 C28 S29 120.398 3.00 -99S C28 C27 C26 106.966 1.50 -99S C28 C27 H4 126.870 1.56 -99S C26 C27 H4 126.164 1.50 -99S C27 C26 C25 107.639 1.50 -99S C27 C26 H5 125.796 1.50 -99S C25 C26 H5 126.565 1.50 -99S C28 S29 C25 108.465 3.00 -99S C26 C25 S29 108.465 3.00 -99S C26 C25 C21 131.025 2.36 -99S S29 C25 C21 120.510 3.00 -99S C25 C21 C22 120.326 1.61 -99S C25 C21 C20 120.326 1.61 -99S C22 C21 C20 119.349 1.50 -99S C21 C20 C19 120.591 1.50 -99S C21 C20 H6 119.621 1.50 -99S C19 C20 H6 119.788 1.50 -99S C20 C19 C18 119.793 1.50 -99S C20 C19 C23 120.104 1.50 -99S C18 C19 C23 120.104 1.50 -99S C19 C23 N24 177.968 1.50 -99S C17 C18 C19 120.778 1.50 -99S C17 C18 H7 119.433 1.50 -99S C19 C18 H7 119.789 1.50 -99S C21 C22 C17 120.352 1.53 -99S C21 C22 H8 119.918 1.50 -99S C17 C22 H8 119.730 1.50 -99S C22 C17 C4 120.431 1.78 -99S C22 C17 C18 119.138 1.50 -99S C4 C17 C18 120.431 1.78 -99S C5 C4 C17 112.967 1.87 -99S C5 C4 C14 111.002 2.24 -99S C5 C4 C3 110.054 2.92 -99S C17 C4 C14 110.263 2.03 -99S C17 C4 C3 111.501 2.34 -99S C14 C4 C3 110.115 2.66 -99S C16 C14 C4 113.198 2.74 -99S C16 C14 C15 110.284 1.50 -99S C16 C14 H9 107.250 1.50 -99S C4 C14 C15 113.198 2.74 -99S C4 C14 H9 109.342 1.50 -99S C15 C14 H9 107.250 1.50 -99S C14 C16 H10 109.595 1.50 -99S C14 C16 H11 109.595 1.50 -99S C14 C16 H12 109.595 1.50 -99S H10 C16 H11 109.356 1.50 -99S H10 C16 H12 109.356 1.50 -99S H11 C16 H12 109.356 1.50 -99S C14 C15 H13 109.595 1.50 -99S C14 C15 H14 109.595 1.50 -99S C14 C15 H15 109.595 1.50 -99S H13 C15 H14 109.356 1.50 -99S H13 C15 H15 109.356 1.50 -99S H14 C15 H15 109.356 1.50 -99S C4 C3 C2 121.623 3.00 -99S C4 C3 C8 119.591 2.34 -99S C2 C3 C8 118.787 1.50 -99S C3 C8 N9 177.512 1.74 -99S O1 C2 C3 122.371 1.50 -99S O1 C2 N7 109.961 1.50 -99S C3 C2 N7 127.668 1.50 -99S C2 N7 H16 120.064 1.50 -99S C2 N7 H17 120.064 1.50 -99S H16 N7 H17 119.872 1.63 -99S C10 C5 C6 107.543 1.55 -99S C10 C5 C4 130.562 2.34 -99S C6 C5 C4 121.895 2.35 -99S N11 C10 C13 122.865 1.50 -99S N11 C10 C5 107.798 1.64 -99S C13 C10 C5 129.337 1.75 -99S C10 C13 H18 109.478 1.50 -99S C10 C13 H19 109.478 1.50 -99S C10 C13 H20 109.478 1.50 -99S H18 C13 H19 109.368 1.50 -99S H18 C13 H20 109.368 1.50 -99S H19 C13 H20 109.368 1.50 -99S N12 N11 C10 112.104 1.50 -99S N12 N11 H21 122.711 2.50 -99S C10 N11 H21 125.186 1.50 -99S N11 N12 C6 103.666 1.50 -99S N12 C6 C5 108.889 2.33 -99S N12 C6 O1 121.641 1.50 -99S C5 C6 O1 129.470 1.70 -99S C6 O1 C2 115.727 1.50 +99S O32 C30 C28 111.465 1.50 +99S O32 C30 O31 124.062 1.50 +99S C28 C30 O31 124.472 1.50 +99S C33 O32 C30 116.117 1.50 +99S O32 C33 H1 109.409 1.50 +99S O32 C33 H2 109.409 1.50 +99S O32 C33 H3 109.409 1.50 +99S H1 C33 H2 109.526 2.98 +99S H1 C33 H3 109.526 2.98 +99S H2 C33 H3 109.526 2.98 +99S C27 C28 C30 128.468 3.00 +99S C27 C28 S29 109.747 1.50 +99S C30 C28 S29 121.786 3.00 +99S C28 C27 C26 111.605 1.50 +99S C28 C27 H4 124.533 1.99 +99S C26 C27 H4 123.862 1.50 +99S C27 C26 C25 112.775 1.50 +99S C27 C26 H5 123.584 1.50 +99S C25 C26 H5 123.641 1.92 +99S C28 S29 C25 95.750 1.50 +99S C26 C25 S29 110.123 1.50 +99S C26 C25 C21 128.659 1.50 +99S S29 C25 C21 121.217 1.50 +99S C25 C21 C22 120.346 1.50 +99S C25 C21 C20 120.585 2.14 +99S C22 C21 C20 119.069 1.50 +99S C21 C20 C19 121.112 1.50 +99S C21 C20 H6 119.083 1.50 +99S C19 C20 H6 119.805 1.50 +99S C20 C19 C18 119.572 1.50 +99S C20 C19 C23 120.214 1.50 +99S C18 C19 C23 120.214 1.50 +99S C19 C23 N24 180.000 3.00 +99S C17 C18 C19 120.974 1.50 +99S C17 C18 H7 119.348 1.50 +99S C19 C18 H7 119.679 1.50 +99S C21 C22 C17 120.344 3.00 +99S C21 C22 H8 119.897 1.50 +99S C17 C22 H8 119.759 1.50 +99S C22 C17 C4 120.536 3.00 +99S C22 C17 C18 118.929 1.50 +99S C4 C17 C18 120.536 3.00 +99S C5 C4 C17 112.017 2.58 +99S C5 C4 C14 110.911 3.00 +99S C5 C4 C3 109.066 3.00 +99S C17 C4 C14 110.218 3.00 +99S C17 C4 C3 108.926 3.00 +99S C14 C4 C3 109.982 3.00 +99S C16 C14 C4 113.226 3.00 +99S C16 C14 C15 110.590 1.91 +99S C16 C14 H9 107.442 1.84 +99S C4 C14 C15 113.226 3.00 +99S C4 C14 H9 109.325 1.50 +99S C15 C14 H9 107.442 1.84 +99S C14 C16 H10 109.562 1.50 +99S C14 C16 H11 109.562 1.50 +99S C14 C16 H12 109.562 1.50 +99S H10 C16 H11 109.348 1.81 +99S H10 C16 H12 109.348 1.81 +99S H11 C16 H12 109.348 1.81 +99S C14 C15 H13 109.562 1.50 +99S C14 C15 H14 109.562 1.50 +99S C14 C15 H15 109.562 1.50 +99S H13 C15 H14 109.348 1.81 +99S H13 C15 H15 109.348 1.81 +99S H14 C15 H15 109.348 1.81 +99S C4 C3 C2 121.987 3.00 +99S C4 C3 C8 119.001 3.00 +99S C2 C3 C8 119.012 1.50 +99S C3 C8 N9 180.000 3.00 +99S O1 C2 C3 122.885 1.50 +99S O1 C2 N7 109.594 1.50 +99S C3 C2 N7 127.521 1.50 +99S C2 N7 H16 120.116 1.96 +99S C2 N7 H17 120.116 1.96 +99S H16 N7 H17 119.768 3.00 +99S C10 C5 C6 104.574 1.50 +99S C10 C5 C4 131.581 3.00 +99S C6 C5 C4 123.845 3.00 +99S N11 C10 C13 121.486 1.50 +99S N11 C10 C5 106.701 1.50 +99S C13 C10 C5 131.813 1.50 +99S C10 C13 H18 109.472 1.50 +99S C10 C13 H19 109.472 1.50 +99S C10 C13 H20 109.472 1.50 +99S H18 C13 H19 109.401 1.50 +99S H18 C13 H20 109.401 1.50 +99S H19 C13 H20 109.401 1.50 +99S N12 N11 C10 113.577 1.50 +99S N12 N11 H21 121.398 3.00 +99S C10 N11 H21 125.025 3.00 +99S N11 N12 C6 101.909 1.50 +99S N12 C6 C5 113.240 1.50 +99S N12 C6 O1 120.069 1.50 +99S C5 C6 O1 126.691 1.50 +99S C6 O1 C2 115.413 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -255,39 +316,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -99S const_31 C23 C19 C20 C21 180.000 10.0 2 -99S other_tor_3 N24 C23 C19 C20 90.000 10.0 1 -99S const_26 C17 C18 C19 C23 180.000 10.0 2 -99S const_21 C22 C17 C18 C19 0.000 10.0 2 -99S const_19 C4 C17 C22 C21 180.000 10.0 2 -99S sp2_sp3_14 C22 C17 C4 C14 -90.000 10.0 6 -99S sp3_sp3_17 C16 C14 C4 C5 60.000 10.0 3 -99S sp2_sp3_24 C8 C3 C4 C14 60.000 10.0 6 -99S sp2_sp3_6 C10 C5 C4 C14 60.000 10.0 6 -99S sp3_sp3_8 C15 C14 C16 H10 60.000 10.0 3 -99S sp3_sp3_23 C16 C14 C15 H13 180.000 10.0 3 -99S sp2_sp2_10 O31 C30 O32 C33 0.000 5.0 2 -99S sp2_sp2_11 C27 C28 C30 O32 180.000 5.0 2 -99S other_tor_1 N9 C8 C3 C4 90.000 10.0 1 -99S sp2_sp2_8 N7 C2 C3 C8 0.000 5.0 2 -99S sp2_sp2_21 O1 C2 N7 H16 0.000 5.0 2 -99S sp2_sp2_4 N7 C2 O1 C6 180.000 5.0 2 -99S const_sp2_sp2_3 C13 C10 C5 C6 180.000 5.0 2 -99S const_47 C10 C5 C6 N12 0.000 10.0 2 -99S sp2_sp3_7 N11 C10 C13 H18 150.000 10.0 6 -99S const_sp2_sp2_7 C13 C10 N11 N12 180.000 5.0 2 -99S const_sp2_sp2_9 C10 N11 N12 C6 0.000 5.0 2 -99S sp3_sp3_2 H1 C33 O32 C30 -60.000 10.0 3 -99S const_11 C5 C6 N12 N11 0.000 10.0 2 -99S sp2_sp2_2 N12 C6 O1 C2 180.000 5.0 2 -99S const_34 C26 C27 C28 C30 180.000 10.0 2 -99S const_52 C30 C28 S29 C25 180.000 10.0 2 -99S const_37 C25 C26 C27 C28 0.000 10.0 2 -99S const_41 S29 C25 C26 C27 0.000 10.0 2 -99S const_45 C26 C25 S29 C28 0.000 10.0 2 -99S sp2_sp2_15 C22 C21 C25 C26 180.000 5.0 2 -99S const_54 C19 C20 C21 C25 180.000 10.0 2 -99S const_15 C25 C21 C22 C17 180.000 10.0 2 +99S const_0 C23 C19 C20 C21 180.000 0.0 1 +99S const_1 C17 C18 C19 C23 180.000 0.0 1 +99S const_2 C22 C17 C18 C19 0.000 0.0 1 +99S const_3 C4 C17 C22 C21 180.000 0.0 1 +99S sp2_sp3_1 C22 C17 C4 C14 -90.000 20.0 6 +99S sp3_sp3_1 C16 C14 C4 C5 60.000 10.0 3 +99S sp2_sp3_2 C8 C3 C4 C14 60.000 20.0 6 +99S sp2_sp3_3 C10 C5 C4 C14 60.000 20.0 6 +99S sp3_sp3_2 C15 C14 C16 H10 60.000 10.0 3 +99S sp3_sp3_3 C16 C14 C15 H13 180.000 10.0 3 +99S sp2_sp2_1 O31 C30 O32 C33 0.000 5.0 2 +99S sp2_sp2_2 C27 C28 C30 O32 180.000 5.0 2 +99S sp2_sp2_3 N7 C2 C3 C8 0.000 5.0 1 +99S sp2_sp2_4 O1 C2 N7 H16 0.000 5.0 2 +99S sp2_sp2_5 N7 C2 O1 C6 180.000 5.0 1 +99S const_4 C13 C10 C5 C6 180.000 0.0 1 +99S const_5 C10 C5 C6 N12 0.000 0.0 1 +99S sp2_sp3_4 N11 C10 C13 H18 150.000 20.0 6 +99S const_6 C13 C10 N11 N12 180.000 0.0 1 +99S const_7 C10 N11 N12 C6 0.000 0.0 1 +99S sp2_sp3_5 H1 C33 O32 C30 -60.000 20.0 3 +99S const_8 C5 C6 N12 N11 0.000 0.0 1 +99S sp2_sp2_6 N12 C6 O1 C2 180.000 5.0 1 +99S const_9 C26 C27 C28 C30 180.000 0.0 1 +99S const_10 C30 C28 S29 C25 180.000 0.0 1 +99S const_11 C25 C26 C27 C28 0.000 0.0 1 +99S const_12 S29 C25 C26 C27 0.000 0.0 1 +99S const_13 C26 C25 S29 C28 0.000 0.0 1 +99S sp2_sp2_7 C22 C21 C25 C26 180.000 5.0 2 +99S const_14 C19 C20 C21 C25 180.000 0.0 1 +99S const_15 C25 C21 C22 C17 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -296,78 +356,109 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -99S chir_1 C4 C5 C3 C17 positive -99S chir_2 C14 C4 C16 C15 both +99S chir_1 C4 C5 C3 C17 positive +99S chir_2 C14 C4 C16 C15 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -99S plan-1 C17 0.020 -99S plan-1 C18 0.020 -99S plan-1 C19 0.020 -99S plan-1 C20 0.020 -99S plan-1 C21 0.020 -99S plan-1 C22 0.020 -99S plan-1 C23 0.020 -99S plan-1 C25 0.020 -99S plan-1 C4 0.020 -99S plan-1 H6 0.020 -99S plan-1 H7 0.020 -99S plan-1 H8 0.020 -99S plan-2 C10 0.020 -99S plan-2 C13 0.020 -99S plan-2 C4 0.020 -99S plan-2 C5 0.020 -99S plan-2 C6 0.020 -99S plan-2 H21 0.020 -99S plan-2 N11 0.020 -99S plan-2 N12 0.020 -99S plan-2 O1 0.020 -99S plan-3 C21 0.020 -99S plan-3 C25 0.020 -99S plan-3 C26 0.020 -99S plan-3 C27 0.020 -99S plan-3 C28 0.020 -99S plan-3 C30 0.020 -99S plan-3 H4 0.020 -99S plan-3 H5 0.020 -99S plan-3 S29 0.020 -99S plan-4 C28 0.020 -99S plan-4 C30 0.020 -99S plan-4 O31 0.020 -99S plan-4 O32 0.020 -99S plan-5 C2 0.020 -99S plan-5 C3 0.020 -99S plan-5 C4 0.020 -99S plan-5 C8 0.020 -99S plan-6 C2 0.020 -99S plan-6 C3 0.020 -99S plan-6 N7 0.020 -99S plan-6 O1 0.020 -99S plan-7 C2 0.020 -99S plan-7 H16 0.020 -99S plan-7 H17 0.020 -99S plan-7 N7 0.020 +99S plan-1 C17 0.020 +99S plan-1 C18 0.020 +99S plan-1 C19 0.020 +99S plan-1 C20 0.020 +99S plan-1 C21 0.020 +99S plan-1 C22 0.020 +99S plan-1 C23 0.020 +99S plan-1 C25 0.020 +99S plan-1 C4 0.020 +99S plan-1 H6 0.020 +99S plan-1 H7 0.020 +99S plan-1 H8 0.020 +99S plan-2 C10 0.020 +99S plan-2 C13 0.020 +99S plan-2 C4 0.020 +99S plan-2 C5 0.020 +99S plan-2 C6 0.020 +99S plan-2 H21 0.020 +99S plan-2 N11 0.020 +99S plan-2 N12 0.020 +99S plan-2 O1 0.020 +99S plan-3 C21 0.020 +99S plan-3 C25 0.020 +99S plan-3 C26 0.020 +99S plan-3 C27 0.020 +99S plan-3 C28 0.020 +99S plan-3 C30 0.020 +99S plan-3 H4 0.020 +99S plan-3 H5 0.020 +99S plan-3 S29 0.020 +99S plan-4 C28 0.020 +99S plan-4 C30 0.020 +99S plan-4 O31 0.020 +99S plan-4 O32 0.020 +99S plan-5 C2 0.020 +99S plan-5 C3 0.020 +99S plan-5 C4 0.020 +99S plan-5 C8 0.020 +99S plan-6 C2 0.020 +99S plan-6 C3 0.020 +99S plan-6 N7 0.020 +99S plan-6 O1 0.020 +99S plan-7 C2 0.020 +99S plan-7 H16 0.020 +99S plan-7 H17 0.020 +99S plan-7 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +99S ring-1 C21 YES +99S ring-1 C20 YES +99S ring-1 C19 YES +99S ring-1 C18 YES +99S ring-1 C22 YES +99S ring-1 C17 YES +99S ring-2 C4 NO +99S ring-2 C3 NO +99S ring-2 C2 NO +99S ring-2 C5 NO +99S ring-2 C6 NO +99S ring-2 O1 NO +99S ring-3 C5 YES +99S ring-3 C10 YES +99S ring-3 N11 YES +99S ring-3 N12 YES +99S ring-3 C6 YES +99S ring-4 C28 YES +99S ring-4 C27 YES +99S ring-4 C26 YES +99S ring-4 S29 YES +99S ring-4 C25 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -99S SMILES ACDLabs 12.01 N#CC2=C(Oc1nnc(c1C2(c4cc(C#N)cc(c3sc(C(=O)OC)cc3)c4)C(C)C)C)N -99S InChI InChI 1.03 InChI=1S/C24H21N5O3S/c1-12(2)24(17(11-26)21(27)32-22-20(24)13(3)28-29-22)16-8-14(10-25)7-15(9-16)18-5-6-19(33-18)23(30)31-4/h5-9,12H,27H2,1-4H3,(H,28,29)/t24-/m0/s1 -99S InChIKey InChI 1.03 CTJJXDPGSNOYMV-DEOSSOPVSA-N -99S SMILES_CANONICAL CACTVS 3.385 COC(=O)c1sc(cc1)c2cc(cc(c2)[C@@]3(C(C)C)C(=C(N)Oc4n[nH]c(C)c34)C#N)C#N -99S SMILES CACTVS 3.385 COC(=O)c1sc(cc1)c2cc(cc(c2)[C]3(C(C)C)C(=C(N)Oc4n[nH]c(C)c34)C#N)C#N -99S SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)c4ccc(s4)C(=O)OC)C#N)C(C)C)C#N)N -99S SMILES "OpenEye OEToolkits" 1.9.2 Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)c4ccc(s4)C(=O)OC)C#N)C(C)C)C#N)N +99S SMILES ACDLabs 12.01 "N#CC2=C(Oc1nnc(c1C2(c4cc(C#N)cc(c3sc(C(=O)OC)cc3)c4)C(C)C)C)N" +99S InChI InChI 1.03 "InChI=1S/C24H21N5O3S/c1-12(2)24(17(11-26)21(27)32-22-20(24)13(3)28-29-22)16-8-14(10-25)7-15(9-16)18-5-6-19(33-18)23(30)31-4/h5-9,12H,27H2,1-4H3,(H,28,29)/t24-/m0/s1" +99S InChIKey InChI 1.03 CTJJXDPGSNOYMV-DEOSSOPVSA-N +99S SMILES_CANONICAL CACTVS 3.385 "COC(=O)c1sc(cc1)c2cc(cc(c2)[C@@]3(C(C)C)C(=C(N)Oc4n[nH]c(C)c34)C#N)C#N" +99S SMILES CACTVS 3.385 "COC(=O)c1sc(cc1)c2cc(cc(c2)[C]3(C(C)C)C(=C(N)Oc4n[nH]c(C)c34)C#N)C#N" +99S SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)c4ccc(s4)C(=O)OC)C#N)C(C)C)C#N)N" +99S SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)c4ccc(s4)C(=O)OC)C#N)C(C)C)C#N)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -99S acedrg 243 "dictionary generator" -99S acedrg_database 11 "data source" -99S rdkit 2017.03.2 "Chemoinformatics tool" -99S refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +99S acedrg 326 "dictionary generator" +99S acedrg_database 12 "data source" +99S rdkit 2023.03.3 "Chemoinformatics tool" +99S servalcat 0.4.120 'optimization tool' diff --git a/9/9DR.cif b/9/9DR.cif index 798bf888b..d2c4b1664 100644 --- a/9/9DR.cif +++ b/9/9DR.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,127 +7,182 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -9DR 9DR 6-ethyl-5-{3-[3-methoxy-5-(pyridin-4-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine NON-POLYMER 48 27 . -# +9DR 9DR "6-ethyl-5-{3-[3-methoxy-5-(pyridin-4-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine" NON-POLYMER 48 27 . + data_comp_9DR -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9DR N1 N NRD6 0 14.202 -8.548 9.611 -9DR C2 C CR6 0 14.944 -8.905 8.545 -9DR N3 N NRD6 0 14.447 -9.406 7.387 -9DR C4 C CR6 0 13.117 -9.565 7.266 -9DR C5 C CR6 0 12.279 -9.219 8.326 -9DR C6 C CR6 0 12.871 -8.696 9.524 -9DR CAA C CH3 0 12.259 -11.583 6.027 -9DR CAB C CH3 0 6.195 -7.668 3.434 -9DR NAC N NH2 0 16.266 -8.755 8.638 -9DR NAD N NH2 0 12.136 -8.338 10.590 -9DR CAE C CSP 0 9.677 -9.590 8.137 -9DR CAF C CSP 0 10.851 -9.381 8.227 -9DR CAG C CR16 0 9.975 -13.830 2.130 -9DR CAH C CR16 0 9.395 -15.133 3.897 -9DR CAI C CR16 0 9.402 -12.712 2.710 -9DR CAJ C CR16 0 8.799 -14.065 4.545 -9DR CAK C CR16 0 6.987 -9.435 5.852 -9DR CAL C CR16 0 8.473 -11.312 5.933 -9DR CAM C CR16 0 7.251 -10.843 3.913 -9DR CAN C CH2 0 12.649 -10.127 5.949 -9DR CAO C CH2 0 8.245 -9.877 8.005 -9DR NAP N NRD6 0 9.982 -15.038 2.701 -9DR OAS O O2 0 5.768 -8.963 3.847 -9DR CAU C CR6 0 7.894 -10.213 6.564 -9DR CAW C CR6 0 6.667 -9.744 4.535 -9DR CAX C CR6 0 8.794 -12.817 3.949 -9DR CAY C CR6 0 8.167 -11.643 4.609 -9DR HAA H H 0 11.790 -11.838 5.215 -9DR HAAA H H 0 11.677 -11.724 6.793 -9DR HAAB H H 0 13.058 -12.129 6.123 -9DR HAB H H 0 6.985 -7.751 2.875 -9DR HABA H H 0 6.407 -7.132 4.216 -9DR HABB H H 0 5.485 -7.239 2.931 -9DR HNAC H H 0 16.708 -8.366 7.989 -9DR HNAA H H 0 16.689 -9.047 9.349 -9DR HNAD H H 0 12.267 -8.731 11.363 -9DR HNAB H H 0 11.527 -7.712 10.510 -9DR HAG H H 0 10.385 -13.738 1.284 -9DR HAH H H 0 9.387 -15.978 4.321 -9DR HAI H H 0 9.426 -11.879 2.258 -9DR HAJ H H 0 8.397 -14.191 5.394 -9DR HAK H H 0 6.586 -8.688 6.269 -9DR HAL H H 0 9.089 -11.843 6.412 -9DR HAM H H 0 7.029 -11.049 3.017 -9DR HAN H H 0 13.366 -10.027 5.285 -9DR HANA H H 0 11.879 -9.607 5.633 -9DR HAO H H 0 7.720 -9.105 8.292 -9DR HAOA H H 0 8.001 -10.632 8.575 +9DR N1 N1 N N20 0 3.694 0.918 2.922 +9DR C2 C2 C CR6 0 4.938 1.155 2.472 +9DR N3 N3 N N20 0 5.283 1.434 1.196 +9DR C4 C4 C CR6 0 4.298 1.484 0.282 +9DR C5 C5 C CR6 0 2.974 1.250 0.656 +9DR C6 C6 C CR6 0 2.696 0.961 2.028 +9DR CAA CAA C CH3 0 4.985 0.565 -1.968 +9DR CAB CAB C CH3 0 -2.782 -4.092 -3.036 +9DR NAC NAC N NH2 0 5.934 1.109 3.384 +9DR NAD NAD N NH2 0 1.460 0.722 2.496 +9DR CAE CAE C CSP 0 1.019 1.338 -1.108 +9DR CAF CAF C CSP 0 1.911 1.299 -0.312 +9DR CAG CAG C CR16 0 -6.161 -0.697 1.698 +9DR CAH CAH C CR16 0 -4.742 0.725 2.710 +9DR CAI CAI C CR16 0 -5.277 -0.912 0.660 +9DR CAJ CAJ C CR16 0 -3.803 0.572 1.708 +9DR CAK CAK C CR16 0 -1.131 -0.879 -2.502 +9DR CAL CAL C CR16 0 -2.061 0.488 -0.779 +9DR CAM CAM C CR16 0 -3.015 -1.658 -1.234 +9DR CAN CAN C CH2 0 4.725 1.796 -1.125 +9DR CAO CAO C CH2 0 -0.083 1.380 -2.073 +9DR NAP NAP N N20 0 -5.916 0.105 2.728 +9DR OAS OAS O O 0 -1.900 -2.966 -3.086 +9DR CAU CAU C CR6 0 -1.122 0.305 -1.783 +9DR CAW CAW C CR6 0 -2.071 -1.858 -2.243 +9DR CAX CAX C CR6 0 -4.063 -0.245 0.618 +9DR CAY CAY C CR6 0 -3.052 -0.463 -0.494 +9DR HAA HAA H H 0 5.251 0.834 -2.861 +9DR HAAA HAAA H H 0 4.177 0.031 -2.019 +9DR HAAB HAAB H H 0 5.694 0.040 -1.564 +9DR HAB HAB H H 0 -2.741 -4.497 -2.154 +9DR HABA HABA H H 0 -2.512 -4.743 -3.704 +9DR HABB HABB H H 0 -3.690 -3.800 -3.218 +9DR HNAC HNAC H H 0 6.765 1.256 3.140 +9DR HNAA HNAA H H 0 5.758 0.931 4.226 +9DR HNAD HNAD H H 0 1.343 0.550 3.347 +9DR HNAB HNAB H H 0 0.759 0.732 1.975 +9DR HAG HAG H H 0 -6.988 -1.152 1.681 +9DR HAH HAH H H 0 -4.536 1.302 3.428 +9DR HAI HAI H H 0 -5.530 -1.487 -0.044 +9DR HAJ HAJ H H 0 -2.991 1.047 1.767 +9DR HAK HAK H H 0 -0.490 -1.014 -3.183 +9DR HAL HAL H H 0 -2.050 1.301 -0.306 +9DR HAM HAM H H 0 -3.654 -2.331 -1.058 +9DR HAN HAN H H 0 5.547 2.332 -1.098 +9DR HANA HANA H H 0 4.053 2.365 -1.555 +9DR HAO HAO H H 0 0.278 1.254 -2.977 +9DR HAOA HAOA H H 0 -0.509 2.263 -2.033 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9DR N1 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +9DR C2 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|C<4>,1|N<3>} +9DR N3 N[6a](C[6a]C[6a]C)(C[6a]N[6a]N){1|C<2>,1|C<3>} +9DR C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH){1|N<2>,2|N<3>} +9DR C5 C[6a](C[6a]N[6a]C)(C[6a]N[6a]N)(CC){1|C<3>} +9DR C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<4>,1|N<2>,1|N<3>} +9DR CAA C(CC[6a]HH)(H)3 +9DR CAB C(OC[6a])(H)3 +9DR NAC N(C[6a]N[6a]2)(H)2 +9DR NAD N(C[6a]C[6a]N[6a])(H)2 +9DR CAE C(CC[6a]HH)(CC[6a]) +9DR CAF C(C[6a]C[6a]2)(CC) +9DR CAG C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +9DR CAH C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +9DR CAI C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +9DR CAJ C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +9DR CAK C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +9DR CAL C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +9DR CAM C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(H){2|H<1>,3|C<3>} +9DR CAN C(C[6a]C[6a]N[6a])(CH3)(H)2 +9DR CAO C(C[6a]C[6a]2)(CC)(H)2 +9DR NAP N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +9DR OAS O(C[6a]C[6a]2)(CH3) +9DR CAU C[6a](C[6a]C[6a]H)2(CCHH){1|O<2>,2|C<3>} +9DR CAW C[6a](C[6a]C[6a]H)2(OC){1|C<4>,2|C<3>} +9DR CAX C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|N<2>,2|C<3>,4|H<1>} +9DR CAY C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>} +9DR HAA H(CCHH) +9DR HAAA H(CCHH) +9DR HAAB H(CCHH) +9DR HAB H(CHHO) +9DR HABA H(CHHO) +9DR HABB H(CHHO) +9DR HNAC H(NC[6a]H) +9DR HNAA H(NC[6a]H) +9DR HNAD H(NC[6a]H) +9DR HNAB H(NC[6a]H) +9DR HAG H(C[6a]C[6a]N[6a]) +9DR HAH H(C[6a]C[6a]N[6a]) +9DR HAI H(C[6a]C[6a]2) +9DR HAJ H(C[6a]C[6a]2) +9DR HAK H(C[6a]C[6a]2) +9DR HAL H(C[6a]C[6a]2) +9DR HAM H(C[6a]C[6a]2) +9DR HAN H(CC[6a]CH) +9DR HANA H(CC[6a]CH) +9DR HAO H(CC[6a]CH) +9DR HAOA H(CC[6a]CH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9DR N1 C2 DOUBLE y 1.342 0.0100 1.342 0.0100 -9DR N1 C6 SINGLE y 1.339 0.0100 1.339 0.0100 -9DR C2 N3 SINGLE y 1.350 0.0100 1.350 0.0100 -9DR C2 NAC SINGLE n 1.334 0.0100 1.334 0.0100 -9DR N3 C4 DOUBLE y 1.339 0.0100 1.339 0.0100 -9DR C4 CAN SINGLE n 1.504 0.0100 1.504 0.0100 -9DR C4 C5 SINGLE y 1.376 0.0200 1.376 0.0200 -9DR C5 CAF SINGLE n 1.439 0.0120 1.439 0.0120 -9DR C5 C6 DOUBLE y 1.433 0.0100 1.433 0.0100 -9DR C6 NAD SINGLE n 1.343 0.0100 1.343 0.0100 -9DR CAA CAN SINGLE n 1.509 0.0200 1.509 0.0200 -9DR CAB OAS SINGLE n 1.424 0.0117 1.424 0.0117 -9DR CAE CAO SINGLE n 1.466 0.0100 1.466 0.0100 -9DR CAE CAF TRIPLE n 1.195 0.0100 1.195 0.0100 -9DR CAG CAI DOUBLE y 1.381 0.0100 1.381 0.0100 -9DR CAG NAP SINGLE y 1.332 0.0107 1.332 0.0107 -9DR CAH NAP DOUBLE y 1.332 0.0107 1.332 0.0107 -9DR CAH CAJ SINGLE y 1.381 0.0100 1.381 0.0100 -9DR CAI CAX SINGLE y 1.379 0.0100 1.379 0.0100 -9DR CAJ CAX DOUBLE y 1.379 0.0100 1.379 0.0100 -9DR CAK CAW DOUBLE y 1.386 0.0100 1.386 0.0100 -9DR CAK CAU SINGLE y 1.386 0.0100 1.386 0.0100 -9DR CAL CAY SINGLE y 1.395 0.0100 1.395 0.0100 -9DR CAL CAU DOUBLE y 1.390 0.0100 1.390 0.0100 -9DR CAM CAW SINGLE y 1.387 0.0100 1.387 0.0100 -9DR CAM CAY DOUBLE y 1.398 0.0100 1.398 0.0100 -9DR CAO CAU SINGLE n 1.520 0.0100 1.520 0.0100 -9DR OAS CAW SINGLE n 1.375 0.0133 1.375 0.0133 -9DR CAX CAY SINGLE n 1.486 0.0100 1.486 0.0100 -9DR CAA HAA SINGLE n 1.089 0.0100 0.972 0.0140 -9DR CAA HAAA SINGLE n 1.089 0.0100 0.972 0.0140 -9DR CAA HAAB SINGLE n 1.089 0.0100 0.972 0.0140 -9DR CAB HAB SINGLE n 1.089 0.0100 0.971 0.0157 -9DR CAB HABA SINGLE n 1.089 0.0100 0.971 0.0157 -9DR CAB HABB SINGLE n 1.089 0.0100 0.971 0.0157 -9DR NAC HNAC SINGLE n 1.016 0.0100 0.877 0.0200 -9DR NAC HNAA SINGLE n 1.016 0.0100 0.877 0.0200 -9DR NAD HNAD SINGLE n 1.016 0.0100 0.877 0.0200 -9DR NAD HNAB SINGLE n 1.016 0.0100 0.877 0.0200 -9DR CAG HAG SINGLE n 1.082 0.0130 0.945 0.0200 -9DR CAH HAH SINGLE n 1.082 0.0130 0.945 0.0200 -9DR CAI HAI SINGLE n 1.082 0.0130 0.948 0.0200 -9DR CAJ HAJ SINGLE n 1.082 0.0130 0.948 0.0200 -9DR CAK HAK SINGLE n 1.082 0.0130 0.945 0.0164 -9DR CAL HAL SINGLE n 1.082 0.0130 0.944 0.0200 -9DR CAM HAM SINGLE n 1.082 0.0130 0.946 0.0100 -9DR CAN HAN SINGLE n 1.089 0.0100 0.981 0.0150 -9DR CAN HANA SINGLE n 1.089 0.0100 0.981 0.0150 -9DR CAO HAO SINGLE n 1.089 0.0100 0.977 0.0103 -9DR CAO HAOA SINGLE n 1.089 0.0100 0.977 0.0103 +9DR N1 C2 DOUBLE y 1.343 0.0100 1.343 0.0100 +9DR N1 C6 SINGLE y 1.340 0.0100 1.340 0.0100 +9DR C2 N3 SINGLE y 1.350 0.0100 1.350 0.0100 +9DR C2 NAC SINGLE n 1.350 0.0100 1.350 0.0100 +9DR N3 C4 DOUBLE y 1.344 0.0128 1.344 0.0128 +9DR C4 CAN SINGLE n 1.501 0.0100 1.501 0.0100 +9DR C4 C5 SINGLE y 1.392 0.0100 1.392 0.0100 +9DR C5 CAF SINGLE n 1.437 0.0100 1.437 0.0100 +9DR C5 C6 DOUBLE y 1.426 0.0115 1.426 0.0115 +9DR C6 NAD SINGLE n 1.340 0.0100 1.340 0.0100 +9DR CAA CAN SINGLE n 1.512 0.0200 1.512 0.0200 +9DR CAB OAS SINGLE n 1.424 0.0142 1.424 0.0142 +9DR CAE CAO SINGLE n 1.466 0.0100 1.466 0.0100 +9DR CAE CAF TRIPLE n 1.195 0.0153 1.195 0.0153 +9DR CAG CAI DOUBLE y 1.381 0.0109 1.381 0.0109 +9DR CAG NAP SINGLE y 1.332 0.0124 1.332 0.0124 +9DR CAH NAP DOUBLE y 1.332 0.0124 1.332 0.0124 +9DR CAH CAJ SINGLE y 1.381 0.0109 1.381 0.0109 +9DR CAI CAX SINGLE y 1.379 0.0100 1.379 0.0100 +9DR CAJ CAX DOUBLE y 1.379 0.0100 1.379 0.0100 +9DR CAK CAW DOUBLE y 1.384 0.0108 1.384 0.0108 +9DR CAK CAU SINGLE y 1.388 0.0100 1.388 0.0100 +9DR CAL CAY SINGLE y 1.396 0.0100 1.396 0.0100 +9DR CAL CAU DOUBLE y 1.388 0.0127 1.388 0.0127 +9DR CAM CAW SINGLE y 1.389 0.0100 1.389 0.0100 +9DR CAM CAY DOUBLE y 1.398 0.0100 1.398 0.0100 +9DR CAO CAU SINGLE n 1.521 0.0100 1.521 0.0100 +9DR OAS CAW SINGLE n 1.377 0.0177 1.377 0.0177 +9DR CAX CAY SINGLE n 1.486 0.0138 1.486 0.0138 +9DR CAA HAA SINGLE n 1.092 0.0100 0.970 0.0138 +9DR CAA HAAA SINGLE n 1.092 0.0100 0.970 0.0138 +9DR CAA HAAB SINGLE n 1.092 0.0100 0.970 0.0138 +9DR CAB HAB SINGLE n 1.092 0.0100 0.971 0.0159 +9DR CAB HABA SINGLE n 1.092 0.0100 0.971 0.0159 +9DR CAB HABB SINGLE n 1.092 0.0100 0.971 0.0159 +9DR NAC HNAC SINGLE n 1.013 0.0120 0.877 0.0200 +9DR NAC HNAA SINGLE n 1.013 0.0120 0.877 0.0200 +9DR NAD HNAD SINGLE n 1.013 0.0120 0.875 0.0200 +9DR NAD HNAB SINGLE n 1.013 0.0120 0.875 0.0200 +9DR CAG HAG SINGLE n 1.085 0.0150 0.944 0.0200 +9DR CAH HAH SINGLE n 1.085 0.0150 0.944 0.0200 +9DR CAI HAI SINGLE n 1.085 0.0150 0.946 0.0200 +9DR CAJ HAJ SINGLE n 1.085 0.0150 0.946 0.0200 +9DR CAK HAK SINGLE n 1.085 0.0150 0.945 0.0144 +9DR CAL HAL SINGLE n 1.085 0.0150 0.943 0.0173 +9DR CAM HAM SINGLE n 1.085 0.0150 0.946 0.0105 +9DR CAN HAN SINGLE n 1.092 0.0100 0.981 0.0200 +9DR CAN HANA SINGLE n 1.092 0.0100 0.981 0.0200 +9DR CAO HAO SINGLE n 1.092 0.0100 0.981 0.0102 +9DR CAO HAOA SINGLE n 1.092 0.0100 0.981 0.0102 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -136,87 +190,88 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9DR C2 N1 C6 117.338 1.50 -9DR N1 C2 N3 124.155 1.50 -9DR N1 C2 NAC 117.794 1.50 -9DR N3 C2 NAC 118.051 1.50 -9DR C2 N3 C4 117.291 1.50 -9DR N3 C4 CAN 115.998 1.50 -9DR N3 C4 C5 120.348 1.50 -9DR CAN C4 C5 123.654 3.00 -9DR C4 C5 CAF 120.054 1.50 -9DR C4 C5 C6 119.892 1.50 -9DR CAF C5 C6 120.054 1.50 -9DR N1 C6 C5 120.975 1.50 -9DR N1 C6 NAD 117.395 1.55 -9DR C5 C6 NAD 121.629 1.50 -9DR CAN CAA HAA 109.510 1.50 -9DR CAN CAA HAAA 109.510 1.50 -9DR CAN CAA HAAB 109.510 1.50 -9DR HAA CAA HAAA 109.417 1.50 -9DR HAA CAA HAAB 109.417 1.50 -9DR HAAA CAA HAAB 109.417 1.50 -9DR OAS CAB HAB 109.428 1.50 -9DR OAS CAB HABA 109.428 1.50 -9DR OAS CAB HABB 109.428 1.50 -9DR HAB CAB HABA 109.509 1.50 -9DR HAB CAB HABB 109.509 1.50 -9DR HABA CAB HABB 109.509 1.50 -9DR C2 NAC HNAC 119.826 1.50 -9DR C2 NAC HNAA 119.826 1.50 -9DR HNAC NAC HNAA 120.348 1.96 -9DR C6 NAD HNAD 119.860 1.50 -9DR C6 NAD HNAB 119.860 1.50 -9DR HNAD NAD HNAB 120.280 1.85 -9DR CAO CAE CAF 180.000 3.00 -9DR C5 CAF CAE 176.822 1.59 -9DR CAI CAG NAP 123.770 1.50 -9DR CAI CAG HAG 118.343 1.50 -9DR NAP CAG HAG 117.887 1.50 -9DR NAP CAH CAJ 123.770 1.50 -9DR NAP CAH HAH 117.887 1.50 -9DR CAJ CAH HAH 118.343 1.50 -9DR CAG CAI CAX 119.674 1.50 -9DR CAG CAI HAI 119.966 1.50 -9DR CAX CAI HAI 120.360 1.50 -9DR CAH CAJ CAX 119.674 1.50 -9DR CAH CAJ HAJ 119.966 1.50 -9DR CAX CAJ HAJ 120.360 1.50 -9DR CAW CAK CAU 120.560 1.50 -9DR CAW CAK HAK 119.855 1.50 -9DR CAU CAK HAK 119.585 1.50 -9DR CAY CAL CAU 121.786 1.50 -9DR CAY CAL HAL 119.286 1.50 -9DR CAU CAL HAL 118.927 1.50 -9DR CAW CAM CAY 120.105 1.50 -9DR CAW CAM HAM 119.888 1.50 -9DR CAY CAM HAM 120.007 1.50 -9DR C4 CAN CAA 113.109 2.01 -9DR C4 CAN HAN 108.900 1.50 -9DR C4 CAN HANA 108.900 1.50 -9DR CAA CAN HAN 108.961 1.50 -9DR CAA CAN HANA 108.961 1.50 -9DR HAN CAN HANA 107.833 1.50 -9DR CAE CAO CAU 110.391 2.26 -9DR CAE CAO HAO 110.098 1.50 -9DR CAE CAO HAOA 110.098 1.50 -9DR CAU CAO HAO 108.985 1.50 -9DR CAU CAO HAOA 108.985 1.50 -9DR HAO CAO HAOA 107.820 1.50 -9DR CAG NAP CAH 116.528 1.50 -9DR CAB OAS CAW 117.529 1.50 -9DR CAK CAU CAL 118.913 1.50 -9DR CAK CAU CAO 120.543 1.50 -9DR CAL CAU CAO 120.543 1.50 -9DR CAK CAW CAM 119.945 1.50 -9DR CAK CAW OAS 119.893 3.00 -9DR CAM CAW OAS 120.162 3.00 -9DR CAI CAX CAJ 116.585 1.50 -9DR CAI CAX CAY 121.708 1.50 -9DR CAJ CAX CAY 121.708 1.50 -9DR CAL CAY CAM 118.690 1.50 -9DR CAL CAY CAX 120.998 1.50 -9DR CAM CAY CAX 120.311 1.50 +9DR C2 N1 C6 116.740 1.50 +9DR N1 C2 N3 125.941 1.50 +9DR N1 C2 NAC 116.812 1.50 +9DR N3 C2 NAC 117.248 1.50 +9DR C2 N3 C4 116.811 1.50 +9DR N3 C4 CAN 116.852 2.16 +9DR N3 C4 C5 120.490 1.50 +9DR CAN C4 C5 122.658 1.50 +9DR C4 C5 CAF 120.153 2.34 +9DR C4 C5 C6 119.549 2.35 +9DR CAF C5 C6 120.298 1.50 +9DR N1 C6 C5 120.470 1.50 +9DR N1 C6 NAD 117.095 1.50 +9DR C5 C6 NAD 122.435 1.50 +9DR CAN CAA HAA 109.516 1.50 +9DR CAN CAA HAAA 109.516 1.50 +9DR CAN CAA HAAB 109.516 1.50 +9DR HAA CAA HAAA 109.418 1.57 +9DR HAA CAA HAAB 109.418 1.57 +9DR HAAA CAA HAAB 109.418 1.57 +9DR OAS CAB HAB 109.437 1.50 +9DR OAS CAB HABA 109.437 1.50 +9DR OAS CAB HABB 109.437 1.50 +9DR HAB CAB HABA 109.501 1.55 +9DR HAB CAB HABB 109.501 1.55 +9DR HABA CAB HABB 109.501 1.55 +9DR C2 NAC HNAC 119.879 3.00 +9DR C2 NAC HNAA 119.879 3.00 +9DR HNAC NAC HNAA 120.242 3.00 +9DR C6 NAD HNAD 119.897 3.00 +9DR C6 NAD HNAB 119.897 3.00 +9DR HNAD NAD HNAB 120.206 3.00 +9DR CAO CAE CAF 180.000 3.00 +9DR C5 CAF CAE 180.000 3.00 +9DR CAI CAG NAP 123.691 1.50 +9DR CAI CAG HAG 118.318 1.65 +9DR NAP CAG HAG 117.991 1.50 +9DR NAP CAH CAJ 123.691 1.50 +9DR NAP CAH HAH 117.991 1.50 +9DR CAJ CAH HAH 118.318 1.65 +9DR CAG CAI CAX 119.648 1.50 +9DR CAG CAI HAI 120.042 1.50 +9DR CAX CAI HAI 120.311 1.50 +9DR CAH CAJ CAX 119.648 1.50 +9DR CAH CAJ HAJ 120.042 1.50 +9DR CAX CAJ HAJ 120.311 1.50 +9DR CAW CAK CAU 120.614 1.50 +9DR CAW CAK HAK 119.777 1.50 +9DR CAU CAK HAK 119.609 1.50 +9DR CAY CAL CAU 121.636 1.50 +9DR CAY CAL HAL 119.332 1.50 +9DR CAU CAL HAL 119.032 1.50 +9DR CAW CAM CAY 120.116 1.50 +9DR CAW CAM HAM 119.924 1.50 +9DR CAY CAM HAM 119.960 1.50 +9DR C4 CAN CAA 112.756 3.00 +9DR C4 CAN HAN 108.956 1.50 +9DR C4 CAN HANA 108.956 1.50 +9DR CAA CAN HAN 109.226 3.00 +9DR CAA CAN HANA 109.226 3.00 +9DR HAN CAN HANA 106.738 3.00 +9DR CAE CAO CAU 111.099 3.00 +9DR CAE CAO HAO 108.778 1.50 +9DR CAE CAO HAOA 108.778 1.50 +9DR CAU CAO HAO 109.027 1.50 +9DR CAU CAO HAOA 109.027 1.50 +9DR HAO CAO HAOA 108.071 1.50 +9DR CAG NAP CAH 116.670 2.24 +9DR CAB OAS CAW 117.513 1.50 +9DR CAK CAU CAL 118.858 1.50 +9DR CAK CAU CAO 120.374 1.50 +9DR CAL CAU CAO 120.768 2.39 +9DR CAK CAW CAM 120.053 1.50 +9DR CAK CAW OAS 120.145 3.00 +9DR CAM CAW OAS 119.803 3.00 +9DR CAI CAX CAJ 116.652 1.51 +9DR CAI CAX CAY 121.674 1.50 +9DR CAJ CAX CAY 121.674 1.50 +9DR CAL CAY CAM 118.724 1.70 +9DR CAL CAY CAX 121.082 1.50 +9DR CAM CAY CAX 120.194 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -227,100 +282,124 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9DR const_sp2_sp2_2 NAC C2 N1 C6 180.000 5.0 2 -9DR const_54 NAD C6 N1 C2 180.000 10.0 2 -9DR other_tor_3 CAO CAE CAF C5 180.000 10.0 1 -9DR sp3_sp3_14 CAF CAE CAO CAU 180.000 10.0 3 -9DR const_15 NAP CAG CAI CAX 0.000 10.0 2 -9DR const_55 CAI CAG NAP CAH 0.000 10.0 2 -9DR const_27 NAP CAH CAJ CAX 0.000 10.0 2 -9DR const_31 CAJ CAH NAP CAG 0.000 10.0 2 -9DR const_19 CAG CAI CAX CAJ 0.000 10.0 2 -9DR const_23 CAH CAJ CAX CAI 0.000 10.0 2 -9DR const_58 CAW CAK CAU CAO 180.000 10.0 2 -9DR const_34 CAU CAK CAW OAS 180.000 10.0 2 -9DR const_50 CAY CAL CAU CAO 180.000 10.0 2 -9DR const_45 CAU CAL CAY CAM 0.000 10.0 2 -9DR const_38 CAY CAM CAW OAS 180.000 10.0 2 -9DR const_41 CAW CAM CAY CAL 0.000 10.0 2 -9DR const_sp2_sp2_4 NAC C2 N3 C4 180.000 5.0 2 -9DR sp2_sp2_1 N1 C2 NAC HNAC 180.000 5.0 2 -9DR sp2_sp3_8 CAK CAU CAO CAE -90.000 10.0 6 -9DR sp2_sp2_9 CAK CAW OAS CAB 180.000 5.0 2 -9DR sp2_sp2_11 CAI CAX CAY CAL 180.000 5.0 2 -9DR const_sp2_sp2_6 CAN C4 N3 C2 180.000 5.0 2 -9DR sp2_sp3_2 N3 C4 CAN CAA -90.000 10.0 6 -9DR const_10 CAN C4 C5 CAF 0.000 10.0 2 -9DR other_tor_1 CAE CAF C5 C4 90.000 10.0 1 -9DR const_14 CAF C5 C6 NAD 0.000 10.0 2 -9DR sp2_sp2_7 N1 C6 NAD HNAD 0.000 5.0 2 -9DR sp3_sp3_1 HAA CAA CAN C4 180.000 10.0 3 -9DR sp3_sp3_11 HAB CAB OAS CAW -60.000 10.0 3 +9DR const_0 NAC C2 N1 C6 180.000 0.0 1 +9DR const_1 NAD C6 N1 C2 180.000 0.0 1 +9DR const_2 NAP CAG CAI CAX 0.000 0.0 1 +9DR const_3 CAI CAG NAP CAH 0.000 0.0 1 +9DR const_4 NAP CAH CAJ CAX 0.000 0.0 1 +9DR const_5 CAJ CAH NAP CAG 0.000 0.0 1 +9DR const_6 CAG CAI CAX CAJ 0.000 0.0 1 +9DR const_7 CAH CAJ CAX CAI 0.000 0.0 1 +9DR const_8 CAW CAK CAU CAO 180.000 0.0 1 +9DR const_9 CAU CAK CAW OAS 180.000 0.0 1 +9DR const_10 CAY CAL CAU CAO 180.000 0.0 1 +9DR const_11 CAU CAL CAY CAM 0.000 0.0 1 +9DR const_12 CAY CAM CAW OAS 180.000 0.0 1 +9DR const_13 CAW CAM CAY CAL 0.000 0.0 1 +9DR const_14 NAC C2 N3 C4 180.000 0.0 1 +9DR sp2_sp2_1 N1 C2 NAC HNAC 180.000 5.0 2 +9DR sp2_sp3_1 CAK CAU CAO CAE -90.000 20.0 6 +9DR sp2_sp2_2 CAK CAW OAS CAB 180.000 5.0 2 +9DR sp2_sp2_3 CAI CAX CAY CAL 180.000 5.0 2 +9DR const_15 CAN C4 N3 C2 180.000 0.0 1 +9DR sp2_sp3_2 N3 C4 CAN CAA -90.000 20.0 6 +9DR const_16 CAN C4 C5 CAF 0.000 0.0 1 +9DR const_17 CAF C5 C6 NAD 0.000 0.0 1 +9DR sp2_sp2_4 N1 C6 NAD HNAD 0.000 5.0 2 +9DR sp3_sp3_1 HAA CAA CAN C4 180.000 10.0 3 +9DR sp2_sp3_3 HAB CAB OAS CAW -60.000 20.0 3 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -9DR plan-1 C2 0.020 -9DR plan-1 C4 0.020 -9DR plan-1 C5 0.020 -9DR plan-1 C6 0.020 -9DR plan-1 CAF 0.020 -9DR plan-1 CAN 0.020 -9DR plan-1 N1 0.020 -9DR plan-1 N3 0.020 -9DR plan-1 NAC 0.020 -9DR plan-1 NAD 0.020 -9DR plan-2 CAG 0.020 -9DR plan-2 CAH 0.020 -9DR plan-2 CAI 0.020 -9DR plan-2 CAJ 0.020 -9DR plan-2 CAX 0.020 -9DR plan-2 CAY 0.020 -9DR plan-2 HAG 0.020 -9DR plan-2 HAH 0.020 -9DR plan-2 HAI 0.020 -9DR plan-2 HAJ 0.020 -9DR plan-2 NAP 0.020 -9DR plan-3 CAK 0.020 -9DR plan-3 CAL 0.020 -9DR plan-3 CAM 0.020 -9DR plan-3 CAO 0.020 -9DR plan-3 CAU 0.020 -9DR plan-3 CAW 0.020 -9DR plan-3 CAX 0.020 -9DR plan-3 CAY 0.020 -9DR plan-3 HAK 0.020 -9DR plan-3 HAL 0.020 -9DR plan-3 HAM 0.020 -9DR plan-3 OAS 0.020 -9DR plan-4 C2 0.020 -9DR plan-4 HNAA 0.020 -9DR plan-4 HNAC 0.020 -9DR plan-4 NAC 0.020 -9DR plan-5 C6 0.020 -9DR plan-5 HNAB 0.020 -9DR plan-5 HNAD 0.020 -9DR plan-5 NAD 0.020 +9DR plan-1 C2 0.020 +9DR plan-1 C4 0.020 +9DR plan-1 C5 0.020 +9DR plan-1 C6 0.020 +9DR plan-1 CAF 0.020 +9DR plan-1 CAN 0.020 +9DR plan-1 N1 0.020 +9DR plan-1 N3 0.020 +9DR plan-1 NAC 0.020 +9DR plan-1 NAD 0.020 +9DR plan-2 CAG 0.020 +9DR plan-2 CAH 0.020 +9DR plan-2 CAI 0.020 +9DR plan-2 CAJ 0.020 +9DR plan-2 CAX 0.020 +9DR plan-2 CAY 0.020 +9DR plan-2 HAG 0.020 +9DR plan-2 HAH 0.020 +9DR plan-2 HAI 0.020 +9DR plan-2 HAJ 0.020 +9DR plan-2 NAP 0.020 +9DR plan-3 CAK 0.020 +9DR plan-3 CAL 0.020 +9DR plan-3 CAM 0.020 +9DR plan-3 CAO 0.020 +9DR plan-3 CAU 0.020 +9DR plan-3 CAW 0.020 +9DR plan-3 CAX 0.020 +9DR plan-3 CAY 0.020 +9DR plan-3 HAK 0.020 +9DR plan-3 HAL 0.020 +9DR plan-3 HAM 0.020 +9DR plan-3 OAS 0.020 +9DR plan-4 C2 0.020 +9DR plan-4 HNAA 0.020 +9DR plan-4 HNAC 0.020 +9DR plan-4 NAC 0.020 +9DR plan-5 C6 0.020 +9DR plan-5 HNAB 0.020 +9DR plan-5 HNAD 0.020 +9DR plan-5 NAD 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9DR ring-1 N1 YES +9DR ring-1 C2 YES +9DR ring-1 N3 YES +9DR ring-1 C4 YES +9DR ring-1 C5 YES +9DR ring-1 C6 YES +9DR ring-2 CAG YES +9DR ring-2 CAH YES +9DR ring-2 CAI YES +9DR ring-2 CAJ YES +9DR ring-2 NAP YES +9DR ring-2 CAX YES +9DR ring-3 CAK YES +9DR ring-3 CAL YES +9DR ring-3 CAM YES +9DR ring-3 CAU YES +9DR ring-3 CAW YES +9DR ring-3 CAY YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -9DR SMILES ACDLabs 12.01 n3c(c(C#CCc2cc(c1ccncc1)cc(OC)c2)c(nc3N)N)CC -9DR InChI InChI 1.03 InChI=1S/C21H21N5O/c1-3-19-18(20(22)26-21(23)25-19)6-4-5-14-11-16(13-17(12-14)27-2)15-7-9-24-10-8-15/h7-13H,3,5H2,1-2H3,(H4,22,23,25,26) -9DR InChIKey InChI 1.03 COHGVYNMDPBQFR-UHFFFAOYSA-N -9DR SMILES_CANONICAL CACTVS 3.370 CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccncc3 -9DR SMILES CACTVS 3.370 CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccncc3 -9DR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3ccncc3 -9DR SMILES "OpenEye OEToolkits" 1.7.2 CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3ccncc3 +9DR SMILES ACDLabs 12.01 "n3c(c(C#CCc2cc(c1ccncc1)cc(OC)c2)c(nc3N)N)CC" +9DR InChI InChI 1.03 "InChI=1S/C21H21N5O/c1-3-19-18(20(22)26-21(23)25-19)6-4-5-14-11-16(13-17(12-14)27-2)15-7-9-24-10-8-15/h7-13H,3,5H2,1-2H3,(H4,22,23,25,26)" +9DR InChIKey InChI 1.03 COHGVYNMDPBQFR-UHFFFAOYSA-N +9DR SMILES_CANONICAL CACTVS 3.370 "CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccncc3" +9DR SMILES CACTVS 3.370 "CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccncc3" +9DR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3ccncc3" +9DR SMILES "OpenEye OEToolkits" 1.7.2 "CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3ccncc3" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -9DR acedrg 243 "dictionary generator" -9DR acedrg_database 11 "data source" -9DR rdkit 2017.03.2 "Chemoinformatics tool" -9DR refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9DR acedrg 326 "dictionary generator" +9DR acedrg_database 12 "data source" +9DR rdkit 2023.03.3 "Chemoinformatics tool" +9DR servalcat 0.4.120 'optimization tool' diff --git a/9/9EL.cif b/9/9EL.cif index 6a276c81d..1bb0f861f 100644 --- a/9/9EL.cif +++ b/9/9EL.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,120 +7,168 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -9EL 9EL (2S,3R)-2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-naphtho[2,1-b]pyran-8-carbonitrile NON-POLYMER 44 28 . -# +9EL 9EL "(2S,3R)-2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-naphtho[2,1-b]pyran-8-carbonitrile" NON-POLYMER 43 28 . + data_comp_9EL -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9EL C1 C CR6 0 37.597 -7.173 93.469 -9EL C2 C CR6 0 38.468 -7.816 94.340 -9EL C3 C CR16 0 38.854 -9.118 94.017 -9EL C4 C CR6 0 38.366 -9.715 92.882 -9EL C5 C CR6 0 37.502 -9.045 92.047 -9EL C6 C CR16 0 37.103 -7.763 92.327 -9EL F7 F F 0 37.191 -5.908 93.725 -9EL F8 F F 0 37.046 -9.666 90.941 -9EL F9 F F 0 38.744 -10.979 92.583 -9EL C10 C CH1 0 38.999 -7.142 95.584 -9EL O11 O O2 0 38.798 -8.046 96.689 -9EL C12 C CR66 0 39.351 -7.676 97.896 -9EL C13 C CR66 0 40.438 -6.827 97.991 -9EL C14 C CH2 0 41.068 -6.237 96.746 -9EL C15 C CH1 0 40.483 -6.750 95.436 -9EL N16 N NT3 1 40.648 -5.713 94.370 -9EL C17 C CR66 0 40.942 -6.507 99.308 -9EL C20 C CR66 0 40.314 -7.083 100.453 -9EL C21 C CR16 0 39.208 -7.951 100.274 -9EL C22 C CR16 0 38.737 -8.245 99.037 -9EL C23 C CR16 0 42.050 -5.639 99.511 -9EL C24 C CR6 0 42.505 -5.357 100.777 -9EL C25 C CR6 0 41.881 -5.930 101.906 -9EL C26 C CR16 0 40.804 -6.777 101.743 -9EL O27 O O2 0 43.568 -4.531 101.028 -9EL C28 C CH3 0 43.456 -3.163 100.641 -9EL C30 C CSP 0 42.363 -5.633 103.232 -9EL N31 N NSP 0 42.740 -5.433 104.301 -9EL H1 H H 0 39.444 -9.579 94.586 -9EL H2 H H 0 36.511 -7.303 91.756 -9EL H3 H H 0 38.467 -6.327 95.764 -9EL H4 H H 0 42.029 -6.437 96.748 -9EL H5 H H 0 40.964 -5.261 96.767 -9EL H6 H H 0 41.002 -7.546 95.165 -9EL H7 H H 0 41.459 -5.329 94.436 -9EL H8 H H 0 40.016 -5.079 94.457 -9EL H9 H H 0 40.578 -6.091 93.558 -9EL H10 H H 0 38.794 -8.330 101.029 -9EL H11 H H 0 38.007 -8.820 98.936 -9EL H12 H H 0 42.489 -5.239 98.754 -9EL H13 H H 0 40.378 -7.165 102.492 -9EL H14 H H 0 42.654 -2.779 101.033 -9EL H15 H H 0 43.405 -3.104 99.673 -9EL H16 H H 0 44.235 -2.676 100.954 +9EL C1 C1 C CR6 0 37.663 -7.132 93.344 +9EL C2 C2 C CR6 0 38.392 -7.773 94.326 +9EL C3 C3 C CR16 0 38.713 -9.110 94.111 +9EL C4 C4 C CR6 0 38.297 -9.740 92.964 +9EL C5 C5 C CR6 0 37.567 -9.072 92.010 +9EL C6 C6 C CR16 0 37.235 -7.755 92.181 +9EL F7 F1 F F 0 37.325 -5.829 93.493 +9EL F8 F2 F F 0 37.179 -9.730 90.900 +9EL F9 F3 F F 0 38.602 -11.041 92.754 +9EL C10 C7 C CH1 0 38.842 -7.036 95.582 +9EL O11 O1 O O 0 38.689 -7.899 96.736 +9EL C12 C8 C CR66 0 39.351 -7.613 97.911 +9EL C13 C9 C CR66 0 40.329 -6.648 98.038 +9EL C14 C10 C CH2 0 40.734 -5.871 96.803 +9EL C15 C11 C CH1 0 40.265 -6.463 95.465 +9EL N16 N1 N N32 0 40.386 -5.501 94.352 +9EL C17 C12 C CR66 0 40.921 -6.449 99.336 +9EL C20 C13 C CR66 0 40.472 -7.238 100.431 +9EL C21 C14 C CR16 0 39.457 -8.199 100.224 +9EL C22 C15 C CR16 0 38.905 -8.384 99.005 +9EL C23 C16 C CR16 0 41.946 -5.489 99.586 +9EL C24 C17 C CR6 0 42.484 -5.330 100.847 +9EL C25 C18 C CR6 0 42.021 -6.123 101.908 +9EL C26 C19 C CR16 0 41.043 -7.051 101.707 +9EL O27 O2 O O 0 43.465 -4.486 101.327 +9EL C28 C20 C CH3 0 44.127 -3.556 100.464 +9EL C30 C21 C CSP 0 42.585 -5.956 103.218 +9EL N31 N2 N NSP 0 43.033 -5.822 104.261 +9EL H1 H1 H H 0 39.212 -9.580 94.754 +9EL H2 H2 H H 0 36.733 -7.290 91.528 +9EL H3 H3 H H 0 38.235 -6.272 95.726 +9EL H4 H4 H H 0 40.388 -4.955 96.882 +9EL H5 H5 H H 0 41.712 -5.814 96.771 +9EL H6 H6 H H 0 40.871 -7.220 95.269 +9EL H7 H7 H H 0 41.231 -5.263 94.222 +9EL H8 H8 H H 0 39.906 -4.764 94.485 +9EL H10 H10 H H 0 39.160 -8.720 100.951 +9EL H11 H11 H H 0 38.235 -9.023 98.882 +9EL H12 H12 H H 0 42.264 -4.947 98.871 +9EL H13 H13 H H 0 40.736 -7.581 102.423 +9EL H14 H14 H H 0 44.575 -4.039 99.750 +9EL H15 H15 H H 0 44.781 -3.051 100.973 +9EL H16 H16 H H 0 43.474 -2.947 100.083 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9EL C1 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(F){1|C<3>,1|C<4>,1|F<1>,1|O<2>,2|H<1>} +9EL C2 C[6a](C[6]C[6]O[6]H)(C[6a]C[6a]F)(C[6a]C[6a]H){1|C<4>,1|F<1>,1|N<3>,2|C<3>,2|H<1>} +9EL C3 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]F)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>,2|F<1>} +9EL C4 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(F){1|C<3>,1|C<4>,1|H<1>} +9EL C5 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(F){1|C<3>,1|F<1>,1|H<1>} +9EL C6 C[6a](C[6a]C[6a]F)2(H){1|C<3>,1|C<4>,1|F<1>} +9EL F7 F(C[6a]C[6a]2) +9EL F8 F(C[6a]C[6a]2) +9EL F9 F(C[6a]C[6a]2) +9EL C10 C[6](C[6a]C[6a]2)(O[6]C[6,6a])(C[6]C[6]HN)(H){1|F<1>,3|H<1>,4|C<3>} +9EL O11 O[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H){1|C<4>,1|N<3>,2|H<1>,4|C<3>} +9EL C12 C[6,6a](C[6,6a]C[6a,6a]C[6])(C[6a]C[6a]H)(O[6]C[6]){1|C<4>,3|C<3>,4|H<1>} +9EL C13 C[6,6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6a]O[6])(C[6]C[6]HH){1|C<4>,1|N<3>,3|C<3>,3|H<1>} +9EL C14 C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]HN)(H)2{1|H<1>,1|O<2>,4|C<3>} +9EL C15 C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]HH)(NHH)(H){4|C<3>} +9EL N16 N(C[6]C[6]2H)(H)2 +9EL C17 C[6a,6a](C[6,6a]C[6,6a]C[6])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|O<2>,4|H<1>} +9EL C20 C[6a,6a](C[6a,6a]C[6,6a]C[6a])(C[6a]C[6a]H)2{1|C<2>,1|C<4>,2|C<3>,2|H<1>} +9EL C21 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6,6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +9EL C22 C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a,6a]H)(H){2|C<3>,2|C<4>} +9EL C23 C[6a](C[6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]O)(H){1|C<2>,1|C<4>,3|C<3>} +9EL C24 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(OC){1|H<1>,2|C<3>} +9EL C25 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(CN){1|H<1>,2|C<3>} +9EL C26 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){1|H<1>,1|O<2>,3|C<3>} +9EL O27 O(C[6a]C[6a]2)(CH3) +9EL C28 C(OC[6a])(H)3 +9EL C30 C(C[6a]C[6a]2)(N) +9EL N31 N(CC[6a]) +9EL H1 H(C[6a]C[6a]2) +9EL H2 H(C[6a]C[6a]2) +9EL H3 H(C[6]C[6a]C[6]O[6]) +9EL H4 H(C[6]C[6,6a]C[6]H) +9EL H5 H(C[6]C[6,6a]C[6]H) +9EL H6 H(C[6]C[6]2N) +9EL H7 H(NC[6]H) +9EL H8 H(NC[6]H) +9EL H10 H(C[6a]C[6a,6a]C[6a]) +9EL H11 H(C[6a]C[6,6a]C[6a]) +9EL H12 H(C[6a]C[6a,6a]C[6a]) +9EL H13 H(C[6a]C[6a,6a]C[6a]) +9EL H14 H(CHHO) +9EL H15 H(CHHO) +9EL H16 H(CHHO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9EL C5 F8 SINGLE n 1.348 0.0100 1.348 0.0100 -9EL C5 C6 SINGLE y 1.369 0.0100 1.369 0.0100 -9EL C4 C5 DOUBLE y 1.372 0.0134 1.372 0.0134 -9EL C1 C6 DOUBLE y 1.372 0.0105 1.372 0.0105 -9EL C4 F9 SINGLE n 1.353 0.0100 1.353 0.0100 -9EL C3 C4 SINGLE y 1.369 0.0100 1.369 0.0100 -9EL C1 F7 SINGLE n 1.351 0.0200 1.351 0.0200 -9EL C1 C2 SINGLE y 1.382 0.0100 1.382 0.0100 -9EL C2 C3 DOUBLE y 1.390 0.0100 1.390 0.0100 -9EL C2 C10 SINGLE n 1.506 0.0118 1.506 0.0118 -9EL C15 N16 SINGLE n 1.494 0.0100 1.494 0.0100 -9EL C10 C15 SINGLE n 1.535 0.0152 1.535 0.0152 -9EL C14 C15 SINGLE n 1.520 0.0100 1.520 0.0100 -9EL C10 O11 SINGLE n 1.435 0.0165 1.435 0.0165 -9EL O11 C12 SINGLE n 1.374 0.0130 1.374 0.0130 -9EL C13 C14 SINGLE n 1.511 0.0100 1.511 0.0100 -9EL C12 C13 DOUBLE y 1.377 0.0100 1.377 0.0100 -9EL C12 C22 SINGLE y 1.413 0.0100 1.413 0.0100 -9EL C13 C17 SINGLE y 1.438 0.0100 1.438 0.0100 -9EL C21 C22 DOUBLE y 1.353 0.0100 1.353 0.0100 -9EL C17 C23 DOUBLE y 1.415 0.0100 1.415 0.0100 -9EL C17 C20 SINGLE y 1.421 0.0100 1.421 0.0100 -9EL C23 C24 SINGLE y 1.367 0.0117 1.367 0.0117 -9EL O27 C28 SINGLE n 1.424 0.0117 1.424 0.0117 -9EL C20 C21 SINGLE y 1.414 0.0100 1.414 0.0100 -9EL C20 C26 DOUBLE y 1.410 0.0105 1.410 0.0105 -9EL C24 O27 SINGLE n 1.368 0.0100 1.368 0.0100 -9EL C24 C25 DOUBLE y 1.406 0.0100 1.406 0.0100 -9EL C25 C26 SINGLE y 1.378 0.0100 1.378 0.0100 -9EL C25 C30 SINGLE n 1.440 0.0102 1.440 0.0102 -9EL C30 N31 TRIPLE n 1.149 0.0200 1.149 0.0200 -9EL C3 H1 SINGLE n 1.082 0.0130 0.940 0.0200 -9EL C6 H2 SINGLE n 1.082 0.0130 0.943 0.0100 -9EL C10 H3 SINGLE n 1.089 0.0100 0.990 0.0102 -9EL C14 H4 SINGLE n 1.089 0.0100 0.982 0.0193 -9EL C14 H5 SINGLE n 1.089 0.0100 0.982 0.0193 -9EL C15 H6 SINGLE n 1.089 0.0100 0.988 0.0163 -9EL N16 H7 SINGLE n 1.036 0.0160 0.899 0.0200 -9EL N16 H8 SINGLE n 1.036 0.0160 0.899 0.0200 -9EL N16 H9 SINGLE n 1.036 0.0160 0.899 0.0200 -9EL C21 H10 SINGLE n 1.082 0.0130 0.941 0.0200 -9EL C22 H11 SINGLE n 1.082 0.0130 0.934 0.0100 -9EL C23 H12 SINGLE n 1.082 0.0130 0.965 0.0200 -9EL C26 H13 SINGLE n 1.082 0.0130 0.945 0.0200 -9EL C28 H14 SINGLE n 1.089 0.0100 0.971 0.0157 -9EL C28 H15 SINGLE n 1.089 0.0100 0.971 0.0157 -9EL C28 H16 SINGLE n 1.089 0.0100 0.971 0.0157 +9EL C5 F8 SINGLE n 1.348 0.0100 1.348 0.0100 +9EL C5 C6 SINGLE y 1.370 0.0100 1.370 0.0100 +9EL C4 C5 DOUBLE y 1.375 0.0102 1.375 0.0102 +9EL C1 C6 DOUBLE y 1.388 0.0200 1.388 0.0200 +9EL C4 F9 SINGLE n 1.353 0.0100 1.353 0.0100 +9EL C3 C4 SINGLE y 1.373 0.0100 1.373 0.0100 +9EL C1 F7 SINGLE n 1.353 0.0200 1.353 0.0200 +9EL C1 C2 SINGLE y 1.377 0.0105 1.377 0.0105 +9EL C2 C3 DOUBLE y 1.388 0.0100 1.388 0.0100 +9EL C2 C10 SINGLE n 1.508 0.0159 1.508 0.0159 +9EL C15 N16 SINGLE n 1.471 0.0117 1.471 0.0117 +9EL C10 C15 SINGLE n 1.523 0.0192 1.523 0.0192 +9EL C14 C15 SINGLE n 1.530 0.0127 1.530 0.0127 +9EL C10 O11 SINGLE n 1.442 0.0106 1.442 0.0106 +9EL O11 C12 SINGLE n 1.372 0.0112 1.372 0.0112 +9EL C13 C14 SINGLE n 1.508 0.0100 1.508 0.0100 +9EL C12 C13 DOUBLE y 1.374 0.0110 1.374 0.0110 +9EL C12 C22 SINGLE y 1.411 0.0100 1.411 0.0100 +9EL C13 C17 SINGLE y 1.433 0.0100 1.433 0.0100 +9EL C21 C22 DOUBLE y 1.353 0.0100 1.353 0.0100 +9EL C17 C23 DOUBLE y 1.405 0.0200 1.405 0.0200 +9EL C17 C20 SINGLE y 1.422 0.0100 1.422 0.0100 +9EL C23 C24 SINGLE y 1.370 0.0127 1.370 0.0127 +9EL O27 C28 SINGLE n 1.424 0.0142 1.424 0.0142 +9EL C20 C21 SINGLE y 1.414 0.0100 1.414 0.0100 +9EL C20 C26 DOUBLE y 1.412 0.0100 1.412 0.0100 +9EL C24 O27 SINGLE n 1.370 0.0118 1.370 0.0118 +9EL C24 C25 DOUBLE y 1.403 0.0106 1.403 0.0106 +9EL C25 C26 SINGLE y 1.365 0.0117 1.365 0.0117 +9EL C25 C30 SINGLE n 1.436 0.0100 1.436 0.0100 +9EL C30 N31 TRIPLE n 1.143 0.0104 1.143 0.0104 +9EL C3 H1 SINGLE n 1.085 0.0150 0.940 0.0182 +9EL C6 H2 SINGLE n 1.085 0.0150 0.946 0.0100 +9EL C10 H3 SINGLE n 1.092 0.0100 0.987 0.0102 +9EL C14 H4 SINGLE n 1.092 0.0100 0.982 0.0200 +9EL C14 H5 SINGLE n 1.092 0.0100 0.982 0.0200 +9EL C15 H6 SINGLE n 1.092 0.0100 0.990 0.0198 +9EL N16 H7 SINGLE n 1.018 0.0520 0.886 0.0200 +9EL N16 H8 SINGLE n 1.018 0.0520 0.886 0.0200 +9EL C21 H10 SINGLE n 1.085 0.0150 0.942 0.0200 +9EL C22 H11 SINGLE n 1.085 0.0150 0.934 0.0115 +9EL C23 H12 SINGLE n 1.085 0.0150 0.956 0.0200 +9EL C26 H13 SINGLE n 1.085 0.0150 0.943 0.0155 +9EL C28 H14 SINGLE n 1.092 0.0100 0.971 0.0159 +9EL C28 H15 SINGLE n 1.092 0.0100 0.971 0.0159 +9EL C28 H16 SINGLE n 1.092 0.0100 0.971 0.0159 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -129,87 +176,85 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9EL C6 C1 F7 117.384 1.50 -9EL C6 C1 C2 123.029 1.50 -9EL F7 C1 C2 119.586 1.50 -9EL C1 C2 C3 117.389 1.50 -9EL C1 C2 C10 121.299 1.50 -9EL C3 C2 C10 121.312 1.50 -9EL C4 C3 C2 119.399 1.50 -9EL C4 C3 H1 121.012 1.50 -9EL C2 C3 H1 119.589 1.50 -9EL C5 C4 F9 119.589 1.50 -9EL C5 C4 C3 121.230 1.50 -9EL F9 C4 C3 119.181 1.50 -9EL F8 C5 C6 119.809 1.50 -9EL F8 C5 C4 118.881 1.50 -9EL C6 C5 C4 121.310 1.50 -9EL C5 C6 C1 117.642 1.50 -9EL C5 C6 H2 121.032 1.50 -9EL C1 C6 H2 121.326 1.50 -9EL C2 C10 C15 112.164 2.36 -9EL C2 C10 O11 107.918 1.55 -9EL C2 C10 H3 108.538 1.50 -9EL C15 C10 O11 110.991 2.73 -9EL C15 C10 H3 109.200 1.50 -9EL O11 C10 H3 108.157 1.50 -9EL C10 O11 C12 115.253 1.53 -9EL O11 C12 C13 122.495 1.50 -9EL O11 C12 C22 115.488 1.50 -9EL C13 C12 C22 122.018 1.50 -9EL C14 C13 C12 121.132 1.50 -9EL C14 C13 C17 120.380 1.50 -9EL C12 C13 C17 118.488 1.50 -9EL C15 C14 C13 112.623 1.67 -9EL C15 C14 H4 108.268 1.50 -9EL C15 C14 H5 108.268 1.50 -9EL C13 C14 H4 109.087 1.50 -9EL C13 C14 H5 109.087 1.50 -9EL H4 C14 H5 107.873 1.50 -9EL N16 C15 C10 110.019 1.64 -9EL N16 C15 C14 109.754 1.50 -9EL N16 C15 H6 107.932 1.50 -9EL C10 C15 C14 111.124 1.57 -9EL C10 C15 H6 109.200 1.50 -9EL C14 C15 H6 107.862 1.50 -9EL C15 N16 H7 109.791 1.72 -9EL C15 N16 H8 109.791 1.72 -9EL C15 N16 H9 109.791 1.72 -9EL H7 N16 H8 109.122 2.58 -9EL H7 N16 H9 109.122 2.58 -9EL H8 N16 H9 109.122 2.58 -9EL C13 C17 C23 121.475 1.50 -9EL C13 C17 C20 119.750 1.50 -9EL C23 C17 C20 118.775 1.50 -9EL C17 C20 C21 119.052 1.50 -9EL C17 C20 C26 119.512 1.50 -9EL C21 C20 C26 121.436 1.50 -9EL C22 C21 C20 121.132 1.50 -9EL C22 C21 H10 119.503 1.50 -9EL C20 C21 H10 119.365 1.50 -9EL C12 C22 C21 119.553 1.50 -9EL C12 C22 H11 120.050 1.50 -9EL C21 C22 H11 120.404 1.50 -9EL C17 C23 C24 120.370 1.50 -9EL C17 C23 H12 119.558 1.50 -9EL C24 C23 H12 120.072 1.50 -9EL C23 C24 O27 124.256 2.49 -9EL C23 C24 C25 120.246 1.50 -9EL O27 C24 C25 115.498 1.50 -9EL C24 C25 C26 120.246 1.50 -9EL C24 C25 C30 119.579 1.50 -9EL C26 C25 C30 120.174 1.50 -9EL C20 C26 C25 120.850 1.50 -9EL C20 C26 H13 118.538 1.50 -9EL C25 C26 H13 120.612 1.50 -9EL C28 O27 C24 117.510 1.50 -9EL O27 C28 H14 109.428 1.50 -9EL O27 C28 H15 109.428 1.50 -9EL O27 C28 H16 109.428 1.50 -9EL H14 C28 H15 109.509 1.50 -9EL H14 C28 H16 109.509 1.50 -9EL H15 C28 H16 109.509 1.50 -9EL C25 C30 N31 177.968 1.50 +9EL C6 C1 F7 117.269 1.50 +9EL C6 C1 C2 123.162 1.50 +9EL F7 C1 C2 119.569 1.50 +9EL C1 C2 C3 117.477 1.50 +9EL C1 C2 C10 121.274 2.46 +9EL C3 C2 C10 121.249 2.49 +9EL C4 C3 C2 119.478 1.50 +9EL C4 C3 H1 120.609 1.50 +9EL C2 C3 H1 119.913 1.50 +9EL C5 C4 F9 118.704 1.50 +9EL C5 C4 C3 121.234 1.50 +9EL F9 C4 C3 120.063 1.50 +9EL F8 C5 C6 119.976 1.50 +9EL F8 C5 C4 118.944 1.50 +9EL C6 C5 C4 121.079 1.50 +9EL C5 C6 C1 117.570 1.50 +9EL C5 C6 H2 121.017 1.50 +9EL C1 C6 H2 121.413 1.50 +9EL C2 C10 C15 114.450 3.00 +9EL C2 C10 O11 107.981 2.78 +9EL C2 C10 H3 108.493 1.50 +9EL C15 C10 O11 109.787 3.00 +9EL C15 C10 H3 107.768 1.68 +9EL O11 C10 H3 107.764 1.70 +9EL C10 O11 C12 115.686 1.88 +9EL O11 C12 C13 123.746 1.50 +9EL O11 C12 C22 114.173 1.50 +9EL C13 C12 C22 122.080 1.50 +9EL C14 C13 C12 120.923 1.94 +9EL C14 C13 C17 120.549 3.00 +9EL C12 C13 C17 118.528 1.50 +9EL C15 C14 C13 112.086 3.00 +9EL C15 C14 H4 109.740 2.07 +9EL C15 C14 H5 109.740 2.07 +9EL C13 C14 H4 109.185 1.50 +9EL C13 C14 H5 109.185 1.50 +9EL H4 C14 H5 107.850 1.50 +9EL N16 C15 C10 111.791 3.00 +9EL N16 C15 C14 112.180 1.54 +9EL N16 C15 H6 108.041 1.50 +9EL C10 C15 C14 111.120 2.93 +9EL C10 C15 H6 108.240 1.88 +9EL C14 C15 H6 108.761 3.00 +9EL C15 N16 H7 109.966 3.00 +9EL C15 N16 H8 109.966 3.00 +9EL H7 N16 H8 108.175 3.00 +9EL C13 C17 C23 121.736 1.50 +9EL C13 C17 C20 119.600 1.50 +9EL C23 C17 C20 118.664 1.50 +9EL C17 C20 C21 119.075 1.50 +9EL C17 C20 C26 119.568 1.50 +9EL C21 C20 C26 121.358 1.50 +9EL C22 C21 C20 121.180 1.50 +9EL C22 C21 H10 119.485 1.50 +9EL C20 C21 H10 119.335 1.50 +9EL C12 C22 C21 119.536 1.50 +9EL C12 C22 H11 120.037 1.50 +9EL C21 C22 H11 120.427 1.50 +9EL C17 C23 C24 120.576 1.50 +9EL C17 C23 H12 119.518 1.50 +9EL C24 C23 H12 119.906 1.50 +9EL C23 C24 O27 123.787 3.00 +9EL C23 C24 C25 120.151 1.50 +9EL O27 C24 C25 116.062 3.00 +9EL C24 C25 C26 120.151 1.50 +9EL C24 C25 C30 119.748 1.50 +9EL C26 C25 C30 120.101 2.79 +9EL C20 C26 C25 120.890 1.50 +9EL C20 C26 H13 118.792 1.96 +9EL C25 C26 H13 120.318 1.50 +9EL C28 O27 C24 117.391 1.50 +9EL O27 C28 H14 109.437 1.50 +9EL O27 C28 H15 109.437 1.50 +9EL O27 C28 H16 109.437 1.50 +9EL H14 C28 H15 109.501 1.55 +9EL H14 C28 H16 109.501 1.55 +9EL H15 C28 H16 109.501 1.55 +9EL C25 C30 N31 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -220,33 +265,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9EL const_63 F7 C1 C2 C3 180.000 10.0 2 -9EL const_43 F7 C1 C6 C5 180.000 10.0 2 -9EL sp2_sp2_1 C13 C12 O11 C10 0.000 5.0 2 -9EL const_sp2_sp2_1 O11 C12 C13 C14 0.000 5.0 2 -9EL const_67 O11 C12 C22 C21 180.000 10.0 2 -9EL sp2_sp3_1 C12 C13 C14 C15 0.000 10.0 6 -9EL const_sp2_sp2_8 C14 C13 C17 C23 0.000 5.0 2 -9EL sp3_sp3_11 C13 C14 C15 N16 60.000 10.0 3 -9EL sp3_sp3_19 C10 C15 N16 H7 180.000 10.0 3 -9EL const_sp2_sp2_9 C13 C17 C20 C21 0.000 5.0 2 -9EL const_23 C13 C17 C23 C24 180.000 10.0 2 -9EL const_13 C17 C20 C21 C22 0.000 10.0 2 -9EL const_37 C17 C20 C26 C25 0.000 10.0 2 -9EL const_17 C20 C21 C22 C12 0.000 10.0 2 -9EL const_57 C1 C2 C3 C4 0.000 10.0 2 -9EL sp2_sp3_7 C1 C2 C10 C15 150.000 10.0 6 -9EL const_26 C17 C23 C24 O27 180.000 10.0 2 -9EL const_32 O27 C24 C25 C30 0.000 10.0 2 -9EL sp2_sp2_3 C23 C24 O27 C28 180.000 5.0 2 -9EL const_35 C30 C25 C26 C20 180.000 10.0 2 -9EL other_tor_1 N31 C30 C25 C24 90.000 10.0 1 -9EL sp3_sp3_32 H14 C28 O27 C24 -60.000 10.0 3 -9EL const_54 C2 C3 C4 F9 180.000 10.0 2 -9EL const_52 F9 C4 C5 F8 0.000 10.0 2 -9EL const_47 F8 C5 C6 C1 180.000 10.0 2 -9EL sp3_sp3_29 C2 C10 O11 C12 180.000 10.0 3 -9EL sp3_sp3_5 C2 C10 C15 N16 60.000 10.0 3 +9EL const_0 F7 C1 C2 C3 180.000 0.0 1 +9EL const_1 F7 C1 C6 C5 180.000 0.0 1 +9EL sp2_sp2_1 C13 C12 O11 C10 0.000 5.0 1 +9EL const_2 O11 C12 C13 C14 0.000 0.0 1 +9EL const_3 O11 C12 C22 C21 180.000 0.0 1 +9EL sp2_sp3_1 C12 C13 C14 C15 0.000 20.0 6 +9EL const_4 C14 C13 C17 C23 0.000 0.0 1 +9EL sp3_sp3_1 C13 C14 C15 N16 60.000 10.0 3 +9EL sp3_sp3_2 C10 C15 N16 H7 180.000 10.0 3 +9EL const_5 C13 C17 C20 C21 0.000 0.0 1 +9EL const_6 C13 C17 C23 C24 180.000 0.0 1 +9EL const_7 C17 C20 C21 C22 0.000 0.0 1 +9EL const_8 C17 C20 C26 C25 0.000 0.0 1 +9EL const_9 C20 C21 C22 C12 0.000 0.0 1 +9EL const_10 C1 C2 C3 C4 0.000 0.0 1 +9EL sp2_sp3_2 C1 C2 C10 C15 150.000 20.0 6 +9EL const_11 C17 C23 C24 O27 180.000 0.0 1 +9EL const_12 O27 C24 C25 C30 0.000 0.0 1 +9EL sp2_sp2_2 C23 C24 O27 C28 180.000 5.0 2 +9EL const_13 C30 C25 C26 C20 180.000 0.0 1 +9EL sp2_sp3_3 H14 C28 O27 C24 -60.000 20.0 3 +9EL const_14 C2 C3 C4 F9 180.000 0.0 1 +9EL const_15 F9 C4 C5 F8 0.000 0.0 1 +9EL const_16 F8 C5 C6 C1 180.000 0.0 1 +9EL sp2_sp3_4 C2 C10 O11 C12 180.000 20.0 3 +9EL sp3_sp3_3 C2 C10 C15 N16 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -255,62 +300,101 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -9EL chir_1 C10 O11 C15 C2 negative -9EL chir_2 C15 N16 C10 C14 positive +9EL chir_1 C10 O11 C15 C2 negative +9EL chir_2 C15 N16 C10 C14 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -9EL plan-1 C12 0.020 -9EL plan-1 C13 0.020 -9EL plan-1 C14 0.020 -9EL plan-1 C17 0.020 -9EL plan-1 C20 0.020 -9EL plan-1 C21 0.020 -9EL plan-1 C22 0.020 -9EL plan-1 C23 0.020 -9EL plan-1 C24 0.020 -9EL plan-1 C25 0.020 -9EL plan-1 C26 0.020 -9EL plan-1 C30 0.020 -9EL plan-1 H10 0.020 -9EL plan-1 H11 0.020 -9EL plan-1 H12 0.020 -9EL plan-1 H13 0.020 -9EL plan-1 O11 0.020 -9EL plan-1 O27 0.020 -9EL plan-2 C1 0.020 -9EL plan-2 C10 0.020 -9EL plan-2 C2 0.020 -9EL plan-2 C3 0.020 -9EL plan-2 C4 0.020 -9EL plan-2 C5 0.020 -9EL plan-2 C6 0.020 -9EL plan-2 F7 0.020 -9EL plan-2 F8 0.020 -9EL plan-2 F9 0.020 -9EL plan-2 H1 0.020 -9EL plan-2 H2 0.020 +9EL plan-1 C1 0.020 +9EL plan-1 C10 0.020 +9EL plan-1 C2 0.020 +9EL plan-1 C3 0.020 +9EL plan-1 C4 0.020 +9EL plan-1 C5 0.020 +9EL plan-1 C6 0.020 +9EL plan-1 F7 0.020 +9EL plan-1 F8 0.020 +9EL plan-1 F9 0.020 +9EL plan-1 H1 0.020 +9EL plan-1 H2 0.020 +9EL plan-2 C12 0.020 +9EL plan-2 C13 0.020 +9EL plan-2 C14 0.020 +9EL plan-2 C17 0.020 +9EL plan-2 C20 0.020 +9EL plan-2 C21 0.020 +9EL plan-2 C22 0.020 +9EL plan-2 C23 0.020 +9EL plan-2 C26 0.020 +9EL plan-2 H10 0.020 +9EL plan-2 H11 0.020 +9EL plan-2 O11 0.020 +9EL plan-3 C13 0.020 +9EL plan-3 C17 0.020 +9EL plan-3 C20 0.020 +9EL plan-3 C21 0.020 +9EL plan-3 C23 0.020 +9EL plan-3 C24 0.020 +9EL plan-3 C25 0.020 +9EL plan-3 C26 0.020 +9EL plan-3 C30 0.020 +9EL plan-3 H12 0.020 +9EL plan-3 H13 0.020 +9EL plan-3 O27 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9EL ring-1 C1 YES +9EL ring-1 C2 YES +9EL ring-1 C3 YES +9EL ring-1 C4 YES +9EL ring-1 C5 YES +9EL ring-1 C6 YES +9EL ring-2 C10 NO +9EL ring-2 O11 NO +9EL ring-2 C12 NO +9EL ring-2 C13 NO +9EL ring-2 C14 NO +9EL ring-2 C15 NO +9EL ring-3 C12 YES +9EL ring-3 C13 YES +9EL ring-3 C17 YES +9EL ring-3 C20 YES +9EL ring-3 C21 YES +9EL ring-3 C22 YES +9EL ring-4 C17 YES +9EL ring-4 C20 YES +9EL ring-4 C23 YES +9EL ring-4 C24 YES +9EL ring-4 C25 YES +9EL ring-4 C26 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -9EL SMILES ACDLabs 12.01 c4(F)c(C3Oc2c(c1cc(OC)c(C#N)cc1cc2)CC3N)cc(c(c4)F)F -9EL InChI InChI 1.03 InChI=1S/C21H15F3N2O2/c1-27-20-7-12-10(4-11(20)9-25)2-3-19-13(12)6-18(26)21(28-19)14-5-16(23)17(24)8-15(14)22/h2-5,7-8,18,21H,6,26H2,1H3/t18-,21+/m0/s1 -9EL InChIKey InChI 1.03 OGGAKUIGELBYAA-GHTZIAJQSA-N -9EL SMILES_CANONICAL CACTVS 3.385 COc1cc2c(ccc3O[C@@H]([C@@H](N)Cc23)c4cc(F)c(F)cc4F)cc1C#N -9EL SMILES CACTVS 3.385 COc1cc2c(ccc3O[CH]([CH](N)Cc23)c4cc(F)c(F)cc4F)cc1C#N -9EL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 COc1cc2c(ccc3c2C[C@@H]([C@H](O3)c4cc(c(cc4F)F)F)N)cc1C#N -9EL SMILES "OpenEye OEToolkits" 2.0.6 COc1cc2c(ccc3c2CC(C(O3)c4cc(c(cc4F)F)F)N)cc1C#N +9EL SMILES ACDLabs 12.01 "c4(F)c(C3Oc2c(c1cc(OC)c(C#N)cc1cc2)CC3N)cc(c(c4)F)F" +9EL InChI InChI 1.03 "InChI=1S/C21H15F3N2O2/c1-27-20-7-12-10(4-11(20)9-25)2-3-19-13(12)6-18(26)21(28-19)14-5-16(23)17(24)8-15(14)22/h2-5,7-8,18,21H,6,26H2,1H3/t18-,21+/m0/s1" +9EL InChIKey InChI 1.03 OGGAKUIGELBYAA-GHTZIAJQSA-N +9EL SMILES_CANONICAL CACTVS 3.385 "COc1cc2c(ccc3O[C@@H]([C@@H](N)Cc23)c4cc(F)c(F)cc4F)cc1C#N" +9EL SMILES CACTVS 3.385 "COc1cc2c(ccc3O[CH]([CH](N)Cc23)c4cc(F)c(F)cc4F)cc1C#N" +9EL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cc2c(ccc3c2C[C@@H]([C@H](O3)c4cc(c(cc4F)F)F)N)cc1C#N" +9EL SMILES "OpenEye OEToolkits" 2.0.6 "COc1cc2c(ccc3c2CC(C(O3)c4cc(c(cc4F)F)F)N)cc1C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -9EL acedrg 243 "dictionary generator" -9EL acedrg_database 11 "data source" -9EL rdkit 2017.03.2 "Chemoinformatics tool" -9EL refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9EL acedrg 326 "dictionary generator" +9EL acedrg_database 12 "data source" +9EL rdkit 2023.03.3 "Chemoinformatics tool" +9EL servalcat 0.4.120 'optimization tool' diff --git a/9/9EU.cif b/9/9EU.cif index ee0559a12..32f5fdb8d 100644 --- a/9/9EU.cif +++ b/9/9EU.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,149 +7,214 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -9EU 9EU 4-ethynyl-3-{3-fluoro-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]benzene-1-carbonyl}-N,N-dimethyl-1H-indole-1-carboxamide NON-POLYMER 58 36 . -# +9EU 9EU "4-ethynyl-3-{3-fluoro-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]benzene-1-carbonyl}-N,N-dimethyl-1H-indole-1-carboxamide" NON-POLYMER 58 36 . + data_comp_9EU -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9EU CAB C CH3 0 45.304 -10.401 231.530 -9EU CAX C CR5 0 44.780 -9.032 231.323 -9EU NAU N NRD5 0 44.768 -8.096 232.253 -9EU CBD C CR56 0 44.202 -6.974 231.657 -9EU CAP C CR16 0 43.937 -5.703 232.152 -9EU NAT N NRD6 0 43.377 -4.773 231.374 -9EU CAJ C CR16 0 43.065 -5.077 230.091 -9EU CAO C CR16 0 43.293 -6.308 229.524 -9EU CBE C CR56 0 43.876 -7.275 230.335 -9EU NBJ N NR5 0 44.250 -8.593 230.140 -9EU CAS C CH2 0 44.094 -9.325 228.883 -9EU CBB C CR6 0 45.046 -8.858 227.805 -9EU CAY C CR6 0 44.626 -8.173 226.668 -9EU FAG F F 0 43.310 -7.909 226.487 -9EU CAQ C CR16 0 45.500 -7.743 225.689 -9EU CAM C CR16 0 46.415 -9.098 227.931 -9EU CAL C CR16 0 47.310 -8.675 226.959 -9EU CAZ C CR6 0 46.864 -7.994 225.828 -9EU CAV C C 0 47.840 -7.543 224.789 -9EU OAE O O 0 48.956 -7.144 225.142 -9EU CBC C CR5 0 47.477 -7.587 223.381 -9EU CAR C CR15 0 47.087 -8.713 222.696 -9EU CBG C CR56 0 47.437 -6.488 222.440 -9EU CBA C CR6 0 47.721 -5.106 222.532 -9EU CAH C CSP 0 48.156 -4.462 223.742 -9EU CAA C CSP 0 48.518 -3.966 224.747 -9EU CAK C CR16 0 47.578 -4.308 221.394 -9EU CAI C CR16 0 47.162 -4.865 220.192 -9EU CAN C CR16 0 46.877 -6.213 220.073 -9EU CBF C CR56 0 47.018 -7.015 221.205 -9EU NBI N NR5 0 46.796 -8.394 221.381 -9EU CAW C C 0 46.370 -9.293 220.359 -9EU OAF O O 0 47.137 -9.601 219.469 -9EU NBH N N 0 45.149 -9.789 220.492 -9EU CAC C CH3 0 44.130 -9.216 221.385 -9EU CAD C CH3 0 44.690 -10.936 219.695 -9EU H1 H H 0 45.826 -10.429 232.348 -9EU H2 H H 0 45.867 -10.649 230.779 -9EU H3 H H 0 44.563 -11.025 231.598 -9EU H4 H H 0 44.154 -5.492 233.043 -9EU H5 H H 0 42.670 -4.404 229.564 -9EU H6 H H 0 43.067 -6.485 228.643 -9EU H7 H H 0 43.172 -9.221 228.574 -9EU H8 H H 0 44.244 -10.279 229.045 -9EU H9 H H 0 45.179 -7.284 224.935 -9EU H10 H H 0 46.735 -9.558 228.690 -9EU H11 H H 0 48.228 -8.851 227.066 -9EU H12 H H 0 47.017 -9.572 223.071 -9EU H13 H H 0 48.857 -3.573 225.533 -9EU H14 H H 0 47.763 -3.394 221.442 -9EU H15 H H 0 47.071 -4.311 219.436 -9EU H16 H H 0 46.595 -6.580 219.252 -9EU H17 H H 0 44.131 -8.248 221.304 -9EU H18 H H 0 44.329 -9.462 222.303 -9EU H19 H H 0 43.250 -9.551 221.147 -9EU H20 H H 0 45.441 -11.514 219.480 -9EU H21 H H 0 44.286 -10.616 218.872 -9EU H22 H H 0 44.035 -11.447 220.198 +9EU CAB C1 C CH3 0 45.335 -10.398 231.704 +9EU CAX C2 C CR5 0 44.802 -9.042 231.420 +9EU NAU N1 N N20 0 44.782 -8.067 232.308 +9EU CBD C3 C CR56 0 44.218 -6.970 231.668 +9EU CAP C4 C CR16 0 43.956 -5.684 232.124 +9EU NAT N2 N N20 0 43.391 -4.771 231.299 +9EU CAJ C5 C CR16 0 43.092 -5.147 230.031 +9EU CAO C6 C CR16 0 43.317 -6.395 229.504 +9EU CBE C7 C CR56 0 43.898 -7.323 230.357 +9EU NBJ N3 N NH0 0 44.276 -8.651 230.215 +9EU CAS C8 C CH2 0 44.121 -9.422 228.982 +9EU CBB C9 C CR6 0 45.024 -8.950 227.863 +9EU CAY C10 C CR6 0 44.549 -8.576 226.615 +9EU FAG F1 F F 0 43.212 -8.637 226.358 +9EU CAQ C11 C CR16 0 45.380 -8.147 225.596 +9EU CAM C12 C CR16 0 46.392 -8.867 228.065 +9EU CAL C13 C CR16 0 47.241 -8.432 227.063 +9EU CAZ C14 C CR6 0 46.754 -8.055 225.813 +9EU CAV C15 C C 0 47.730 -7.593 224.766 +9EU OAE O1 O O 0 48.854 -7.227 225.121 +9EU CBC C16 C CR5 0 47.357 -7.490 223.355 +9EU CAR C17 C CR15 0 46.789 -8.482 222.632 +9EU CBG C18 C CR56 0 47.690 -6.434 222.409 +9EU CBA C19 C CR6 0 48.304 -5.167 222.491 +9EU CAH C20 C CSP 0 48.843 -4.650 223.724 +9EU CAA C21 C CSP 0 49.283 -4.187 224.713 +9EU CAK C22 C CR16 0 48.427 -4.393 221.368 +9EU CAI C23 C CR16 0 47.929 -4.823 220.136 +9EU CAN C24 C CR16 0 47.295 -6.038 220.014 +9EU CBF C25 C CR56 0 47.195 -6.836 221.154 +9EU NBI N4 N NH0 0 46.583 -8.096 221.313 +9EU CAW C26 C C 0 46.016 -8.915 220.277 +9EU OAF O2 O O 0 46.492 -8.830 219.156 +9EU NBH N5 N NH0 0 45.017 -9.771 220.580 +9EU CAC C27 C CH3 0 43.913 -9.452 221.497 +9EU CAD C28 C CH3 0 44.872 -11.039 219.853 +9EU H1 H1 H H 0 45.720 -10.415 232.595 +9EU H2 H2 H H 0 46.025 -10.619 231.058 +9EU H3 H3 H H 0 44.615 -11.048 231.648 +9EU H4 H4 H H 0 44.173 -5.439 233.014 +9EU H5 H5 H H 0 42.695 -4.490 229.469 +9EU H6 H6 H H 0 43.092 -6.611 228.614 +9EU H7 H7 H H 0 44.305 -10.367 229.157 +9EU H8 H8 H H 0 43.188 -9.356 228.696 +9EU H9 H9 H H 0 45.013 -7.893 224.764 +9EU H10 H10 H H 0 46.752 -9.110 228.903 +9EU H11 H11 H H 0 48.165 -8.388 227.237 +9EU H12 H12 H H 0 46.482 -9.289 223.007 +9EU H13 H13 H H 0 49.636 -3.817 225.505 +9EU H14 H14 H H 0 48.851 -3.559 221.427 +9EU H15 H15 H H 0 48.023 -4.274 219.381 +9EU H16 H16 H H 0 46.966 -6.328 219.184 +9EU H17 H17 H H 0 43.064 -9.746 221.119 +9EU H18 H18 H H 0 43.878 -8.490 221.643 +9EU H19 H19 H H 0 44.061 -9.901 222.348 +9EU H20 H20 H H 0 45.702 -11.257 219.393 +9EU H21 H21 H H 0 44.155 -10.958 219.197 +9EU H22 H22 H H 0 44.658 -11.757 220.477 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9EU CAB C(C[5a]N[5a]2)(H)3 +9EU CAX C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CH3){2|C<3>} +9EU NAU N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +9EU CBD C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]N[6a]H)(N[5a]C[5a]){1|C<3>,1|H<1>,2|C<4>} +9EU CAP C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(H){1|H<1>,1|N<3>,2|C<3>} +9EU NAT N[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|N<2>} +9EU CAJ C[6a](C[6a]C[5a,6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +9EU CAO C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H)(H){1|C<4>,1|N<2>,2|C<3>} +9EU CBE C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,1|N<2>,2|H<1>} +9EU NBJ N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HH){1|H<1>,2|C<3>} +9EU CAS C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2 +9EU CBB C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CN[5a]HH){1|C<3>,2|H<1>} +9EU CAY C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|H<1>,2|C<3>} +9EU FAG F(C[6a]C[6a]2) +9EU CAQ C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<3>,1|C<4>,1|H<1>} +9EU CAM C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|F<1>,2|C<3>} +9EU CAL C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +9EU CAZ C[6a](C[6a]C[6a]H)2(CC[5a]O){1|C<3>,1|F<1>,1|H<1>} +9EU CAV C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O) +9EU OAE O(CC[5a]C[6a]) +9EU CBC C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O){1|C<2>,3|C<3>} +9EU CAR C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>} +9EU CBG C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]C){2|C<3>,3|H<1>} +9EU CBA C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(CC){1|H<1>,1|N<3>,3|C<3>} +9EU CAH C(C[6a]C[5a,6a]C[6a])(CH) +9EU CAA C(CC[6a])(H) +9EU CAK C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +9EU CAI C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|N<3>} +9EU CAN C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +9EU CBF C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<2>,2|C<3>,2|H<1>} +9EU NBI N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CNO){1|H<1>,3|C<3>} +9EU CAW C(N[5a]C[5a,6a]C[5a])(NCC)(O) +9EU OAF O(CN[5a]N) +9EU NBH N(CN[5a]O)(CH3)2 +9EU CAC C(NCC)(H)3 +9EU CAD C(NCC)(H)3 +9EU H1 H(CC[5a]HH) +9EU H2 H(CC[5a]HH) +9EU H3 H(CC[5a]HH) +9EU H4 H(C[6a]C[5a,6a]N[6a]) +9EU H5 H(C[6a]C[6a]N[6a]) +9EU H6 H(C[6a]C[5a,6a]C[6a]) +9EU H7 H(CC[6a]N[5a]H) +9EU H8 H(CC[6a]N[5a]H) +9EU H9 H(C[6a]C[6a]2) +9EU H10 H(C[6a]C[6a]2) +9EU H11 H(C[6a]C[6a]2) +9EU H12 H(C[5a]C[5a]N[5a]) +9EU H13 H(CC) +9EU H14 H(C[6a]C[6a]2) +9EU H15 H(C[6a]C[6a]2) +9EU H16 H(C[6a]C[5a,6a]C[6a]) +9EU H17 H(CHHN) +9EU H18 H(CHHN) +9EU H19 H(CHHN) +9EU H20 H(CHHN) +9EU H21 H(CHHN) +9EU H22 H(CHHN) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9EU CAI CAN SINGLE y 1.378 0.0100 1.378 0.0100 -9EU CAK CAI DOUBLE y 1.385 0.0100 1.385 0.0100 -9EU CAN CBF DOUBLE y 1.390 0.0100 1.390 0.0100 -9EU CAW OAF DOUBLE n 1.214 0.0100 1.214 0.0100 -9EU NBH CAD SINGLE n 1.465 0.0100 1.465 0.0100 -9EU CBA CAK SINGLE y 1.391 0.0136 1.391 0.0136 -9EU CAW NBH SINGLE n 1.315 0.0100 1.315 0.0100 -9EU NBI CAW SINGLE n 1.420 0.0162 1.420 0.0162 -9EU NBH CAC SINGLE n 1.465 0.0100 1.465 0.0100 -9EU CBF NBI SINGLE y 1.408 0.0100 1.408 0.0100 -9EU CBG CBF SINGLE y 1.403 0.0100 1.403 0.0100 -9EU CAR NBI SINGLE y 1.386 0.0167 1.386 0.0167 -9EU CBG CBA DOUBLE y 1.400 0.0159 1.400 0.0159 -9EU CBA CAH SINGLE n 1.438 0.0113 1.438 0.0113 -9EU CBC CBG SINGLE y 1.444 0.0100 1.444 0.0100 -9EU CBC CAR DOUBLE y 1.375 0.0138 1.375 0.0138 -9EU CAH CAA TRIPLE n 1.177 0.0144 1.177 0.0144 -9EU CAV CBC SINGLE n 1.453 0.0101 1.453 0.0101 -9EU CAV OAE DOUBLE n 1.234 0.0194 1.234 0.0194 -9EU CAZ CAV SINGLE n 1.492 0.0100 1.492 0.0100 -9EU CAQ CAZ SINGLE y 1.388 0.0100 1.388 0.0100 -9EU CAY CAQ DOUBLE y 1.370 0.0179 1.370 0.0179 -9EU CAL CAZ DOUBLE y 1.388 0.0100 1.388 0.0100 -9EU CAY FAG SINGLE n 1.354 0.0100 1.354 0.0100 -9EU CBB CAY SINGLE y 1.385 0.0121 1.385 0.0121 -9EU CAM CAL SINGLE y 1.384 0.0100 1.384 0.0100 -9EU CBB CAM DOUBLE y 1.392 0.0100 1.392 0.0100 -9EU CAS CBB SINGLE n 1.510 0.0100 1.510 0.0100 -9EU NBJ CAS SINGLE n 1.461 0.0100 1.461 0.0100 -9EU CBE NBJ SINGLE y 1.384 0.0100 1.384 0.0100 -9EU CAX NBJ SINGLE y 1.365 0.0100 1.365 0.0100 -9EU CAO CBE DOUBLE y 1.390 0.0100 1.390 0.0100 -9EU CAJ CAO SINGLE y 1.369 0.0100 1.369 0.0100 -9EU CAB CAX SINGLE n 1.480 0.0100 1.480 0.0100 -9EU CBD CBE SINGLE y 1.397 0.0100 1.397 0.0100 -9EU CAX NAU DOUBLE y 1.317 0.0100 1.317 0.0100 -9EU NAT CAJ DOUBLE y 1.347 0.0107 1.347 0.0107 -9EU NAU CBD SINGLE y 1.392 0.0100 1.392 0.0100 -9EU CBD CAP DOUBLE y 1.385 0.0122 1.385 0.0122 -9EU CAP NAT SINGLE y 1.329 0.0100 1.329 0.0100 -9EU CAB H1 SINGLE n 1.089 0.0100 0.971 0.0200 -9EU CAB H2 SINGLE n 1.089 0.0100 0.971 0.0200 -9EU CAB H3 SINGLE n 1.089 0.0100 0.971 0.0200 -9EU CAP H4 SINGLE n 1.082 0.0130 0.941 0.0200 -9EU CAJ H5 SINGLE n 1.082 0.0130 0.941 0.0200 -9EU CAO H6 SINGLE n 1.082 0.0130 0.928 0.0100 -9EU CAS H7 SINGLE n 1.089 0.0100 0.979 0.0121 -9EU CAS H8 SINGLE n 1.089 0.0100 0.979 0.0121 -9EU CAQ H9 SINGLE n 1.082 0.0130 0.940 0.0126 -9EU CAM H10 SINGLE n 1.082 0.0130 0.943 0.0173 -9EU CAL H11 SINGLE n 1.082 0.0130 0.941 0.0168 -9EU CAR H12 SINGLE n 1.082 0.0130 0.940 0.0149 -9EU CAA H13 SINGLE n 1.048 0.0100 0.940 0.0200 -9EU CAK H14 SINGLE n 1.082 0.0130 0.934 0.0100 -9EU CAI H15 SINGLE n 1.082 0.0130 0.942 0.0176 -9EU CAN H16 SINGLE n 1.082 0.0130 0.943 0.0168 -9EU CAC H17 SINGLE n 1.089 0.0100 0.971 0.0181 -9EU CAC H18 SINGLE n 1.089 0.0100 0.971 0.0181 -9EU CAC H19 SINGLE n 1.089 0.0100 0.971 0.0181 -9EU CAD H20 SINGLE n 1.089 0.0100 0.971 0.0181 -9EU CAD H21 SINGLE n 1.089 0.0100 0.971 0.0181 -9EU CAD H22 SINGLE n 1.089 0.0100 0.971 0.0181 +9EU CAI CAN SINGLE y 1.378 0.0115 1.378 0.0115 +9EU CAK CAI DOUBLE y 1.405 0.0163 1.405 0.0163 +9EU CAN CBF DOUBLE y 1.391 0.0100 1.391 0.0100 +9EU CAW OAF DOUBLE n 1.218 0.0105 1.218 0.0105 +9EU NBH CAD SINGLE n 1.460 0.0100 1.460 0.0100 +9EU CBA CAK SINGLE y 1.372 0.0100 1.372 0.0100 +9EU CAW NBH SINGLE n 1.337 0.0100 1.337 0.0100 +9EU NBI CAW SINGLE n 1.400 0.0174 1.400 0.0174 +9EU NBH CAC SINGLE n 1.460 0.0100 1.460 0.0100 +9EU CBF NBI SINGLE y 1.405 0.0100 1.405 0.0100 +9EU CBG CBF SINGLE y 1.403 0.0100 1.403 0.0100 +9EU CAR NBI SINGLE y 1.388 0.0100 1.388 0.0100 +9EU CBG CBA DOUBLE y 1.402 0.0119 1.402 0.0119 +9EU CBA CAH SINGLE n 1.440 0.0135 1.440 0.0135 +9EU CBC CBG SINGLE y 1.433 0.0200 1.433 0.0200 +9EU CBC CAR DOUBLE y 1.352 0.0100 1.352 0.0100 +9EU CAH CAA TRIPLE n 1.176 0.0200 1.176 0.0200 +9EU CAV CBC SINGLE n 1.455 0.0122 1.455 0.0122 +9EU CAV OAE DOUBLE n 1.232 0.0161 1.232 0.0161 +9EU CAZ CAV SINGLE n 1.492 0.0100 1.492 0.0100 +9EU CAQ CAZ SINGLE y 1.389 0.0100 1.389 0.0100 +9EU CAY CAQ DOUBLE y 1.383 0.0100 1.383 0.0100 +9EU CAL CAZ DOUBLE y 1.389 0.0100 1.389 0.0100 +9EU CAY FAG SINGLE n 1.363 0.0100 1.363 0.0100 +9EU CBB CAY SINGLE y 1.386 0.0100 1.386 0.0100 +9EU CAM CAL SINGLE y 1.384 0.0100 1.384 0.0100 +9EU CBB CAM DOUBLE y 1.387 0.0126 1.387 0.0126 +9EU CAS CBB SINGLE n 1.510 0.0100 1.510 0.0100 +9EU NBJ CAS SINGLE n 1.458 0.0100 1.458 0.0100 +9EU CBE NBJ SINGLE y 1.385 0.0100 1.385 0.0100 +9EU CAX NBJ SINGLE y 1.365 0.0100 1.365 0.0100 +9EU CAO CBE DOUBLE y 1.388 0.0100 1.388 0.0100 +9EU CAJ CAO SINGLE y 1.373 0.0100 1.373 0.0100 +9EU CAB CAX SINGLE n 1.483 0.0100 1.483 0.0100 +9EU CBD CBE SINGLE y 1.398 0.0100 1.398 0.0100 +9EU CAX NAU DOUBLE y 1.318 0.0100 1.318 0.0100 +9EU NAT CAJ DOUBLE y 1.355 0.0130 1.355 0.0130 +9EU NAU CBD SINGLE y 1.392 0.0100 1.392 0.0100 +9EU CBD CAP DOUBLE y 1.389 0.0155 1.389 0.0155 +9EU CAP NAT SINGLE y 1.350 0.0171 1.350 0.0171 +9EU CAB H1 SINGLE n 1.092 0.0100 0.971 0.0200 +9EU CAB H2 SINGLE n 1.092 0.0100 0.971 0.0200 +9EU CAB H3 SINGLE n 1.092 0.0100 0.971 0.0200 +9EU CAP H4 SINGLE n 1.085 0.0150 0.949 0.0200 +9EU CAJ H5 SINGLE n 1.085 0.0150 0.951 0.0151 +9EU CAO H6 SINGLE n 1.085 0.0150 0.943 0.0152 +9EU CAS H7 SINGLE n 1.092 0.0100 0.979 0.0122 +9EU CAS H8 SINGLE n 1.092 0.0100 0.979 0.0122 +9EU CAQ H9 SINGLE n 1.085 0.0150 0.946 0.0200 +9EU CAM H10 SINGLE n 1.085 0.0150 0.944 0.0143 +9EU CAL H11 SINGLE n 1.085 0.0150 0.942 0.0169 +9EU CAR H12 SINGLE n 1.085 0.0150 0.942 0.0200 +9EU CAA H13 SINGLE n 1.044 0.0220 0.943 0.0200 +9EU CAK H14 SINGLE n 1.085 0.0150 0.938 0.0102 +9EU CAI H15 SINGLE n 1.085 0.0150 0.938 0.0110 +9EU CAN H16 SINGLE n 1.085 0.0150 0.941 0.0166 +9EU CAC H17 SINGLE n 1.092 0.0100 0.973 0.0189 +9EU CAC H18 SINGLE n 1.092 0.0100 0.973 0.0189 +9EU CAC H19 SINGLE n 1.092 0.0100 0.973 0.0189 +9EU CAD H20 SINGLE n 1.092 0.0100 0.973 0.0189 +9EU CAD H21 SINGLE n 1.092 0.0100 0.973 0.0189 +9EU CAD H22 SINGLE n 1.092 0.0100 0.973 0.0189 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -158,109 +222,110 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9EU CAX CAB H1 109.463 1.50 -9EU CAX CAB H2 109.463 1.50 -9EU CAX CAB H3 109.463 1.50 -9EU H1 CAB H2 109.308 2.38 -9EU H1 CAB H3 109.308 2.38 -9EU H2 CAB H3 109.308 2.38 -9EU NBJ CAX CAB 123.185 1.50 -9EU NBJ CAX NAU 112.009 1.50 -9EU CAB CAX NAU 124.806 1.50 -9EU CAX NAU CBD 105.659 1.50 -9EU CBE CBD NAU 109.282 1.50 -9EU CBE CBD CAP 120.432 1.50 -9EU NAU CBD CAP 130.286 1.89 -9EU CBD CAP NAT 120.175 1.68 -9EU CBD CAP H4 120.144 1.50 -9EU NAT CAP H4 119.681 1.50 -9EU CAJ NAT CAP 117.635 1.50 -9EU CAO CAJ NAT 122.983 1.50 -9EU CAO CAJ H5 118.976 1.50 -9EU NAT CAJ H5 118.041 1.50 -9EU CBE CAO CAJ 117.521 1.76 -9EU CBE CAO H6 121.183 1.50 -9EU CAJ CAO H6 121.295 1.50 -9EU NBJ CBE CAO 132.764 1.50 -9EU NBJ CBE CBD 105.982 1.50 -9EU CAO CBE CBD 121.255 1.50 -9EU CAS NBJ CBE 125.130 1.50 -9EU CAS NBJ CAX 127.803 1.50 -9EU CBE NBJ CAX 107.067 1.50 -9EU CBB CAS NBJ 113.445 1.50 -9EU CBB CAS H7 109.047 1.50 -9EU CBB CAS H8 109.047 1.50 -9EU NBJ CAS H7 108.806 1.50 -9EU NBJ CAS H8 108.806 1.50 -9EU H7 CAS H8 107.872 1.50 -9EU CAY CBB CAM 117.449 1.50 -9EU CAY CBB CAS 121.960 1.50 -9EU CAM CBB CAS 120.591 1.50 -9EU CAQ CAY FAG 117.885 1.50 -9EU CAQ CAY CBB 122.993 1.50 -9EU FAG CAY CBB 119.122 1.50 -9EU CAZ CAQ CAY 119.175 1.50 -9EU CAZ CAQ H9 120.076 1.50 -9EU CAY CAQ H9 120.749 1.50 -9EU CAL CAM CBB 120.859 1.50 -9EU CAL CAM H10 119.725 1.50 -9EU CBB CAM H10 119.417 1.50 -9EU CAZ CAL CAM 120.495 1.50 -9EU CAZ CAL H11 119.816 1.50 -9EU CAM CAL H11 119.689 1.50 -9EU CAV CAZ CAQ 120.472 2.30 -9EU CAV CAZ CAL 120.508 1.66 -9EU CAQ CAZ CAL 119.029 1.50 -9EU CBC CAV OAE 121.035 1.50 -9EU CBC CAV CAZ 119.739 1.50 -9EU OAE CAV CAZ 119.226 1.50 -9EU CBG CBC CAR 106.977 1.50 -9EU CBG CBC CAV 126.532 3.00 -9EU CAR CBC CAV 126.491 1.50 -9EU NBI CAR CBC 109.854 1.50 -9EU NBI CAR H12 125.174 1.50 -9EU CBC CAR H12 124.972 1.50 -9EU CBF CBG CBA 120.128 1.72 -9EU CBF CBG CBC 107.279 1.50 -9EU CBA CBG CBC 132.593 2.04 -9EU CAK CBA CBG 119.354 1.50 -9EU CAK CBA CAH 119.604 3.00 -9EU CBG CBA CAH 121.042 2.95 -9EU CBA CAH CAA 177.922 1.50 -9EU CAH CAA H13 180.000 3.00 -9EU CAI CAK CBA 120.116 1.50 -9EU CAI CAK H14 119.987 1.50 -9EU CBA CAK H14 119.898 1.50 -9EU CAN CAI CAK 121.275 1.50 -9EU CAN CAI H15 119.248 1.50 -9EU CAK CAI H15 119.477 1.50 -9EU CAI CAN CBF 117.385 1.50 -9EU CAI CAN H16 121.391 1.50 -9EU CBF CAN H16 121.224 1.50 -9EU CAN CBF NBI 130.608 1.50 -9EU CAN CBF CBG 121.742 1.50 -9EU NBI CBF CBG 107.650 1.50 -9EU CAW NBI CBF 124.989 1.50 -9EU CAW NBI CAR 126.770 2.79 -9EU CBF NBI CAR 108.241 1.50 -9EU OAF CAW NBH 124.369 1.50 -9EU OAF CAW NBI 121.376 1.50 -9EU NBH CAW NBI 114.255 1.87 -9EU CAD NBH CAW 122.362 2.67 -9EU CAD NBH CAC 115.275 1.50 -9EU CAW NBH CAC 122.362 2.67 -9EU NBH CAC H17 109.528 1.50 -9EU NBH CAC H18 109.528 1.50 -9EU NBH CAC H19 109.528 1.50 -9EU H17 CAC H18 109.408 1.50 -9EU H17 CAC H19 109.408 1.50 -9EU H18 CAC H19 109.408 1.50 -9EU NBH CAD H20 109.528 1.50 -9EU NBH CAD H21 109.528 1.50 -9EU NBH CAD H22 109.528 1.50 -9EU H20 CAD H21 109.408 1.50 -9EU H20 CAD H22 109.408 1.50 -9EU H21 CAD H22 109.408 1.50 +9EU CAX CAB H1 109.466 1.50 +9EU CAX CAB H2 109.466 1.50 +9EU CAX CAB H3 109.466 1.50 +9EU H1 CAB H2 109.274 3.00 +9EU H1 CAB H3 109.274 3.00 +9EU H2 CAB H3 109.274 3.00 +9EU NBJ CAX CAB 123.255 1.50 +9EU NBJ CAX NAU 111.993 1.50 +9EU CAB CAX NAU 124.752 1.50 +9EU CAX NAU CBD 105.840 1.50 +9EU CBE CBD NAU 109.144 1.50 +9EU CBE CBD CAP 120.096 3.00 +9EU NAU CBD CAP 130.761 3.00 +9EU CBD CAP NAT 119.884 1.50 +9EU CBD CAP H4 120.368 1.50 +9EU NAT CAP H4 119.748 1.50 +9EU CAJ NAT CAP 117.637 1.50 +9EU CAO CAJ NAT 124.786 1.50 +9EU CAO CAJ H5 118.155 1.50 +9EU NAT CAJ H5 117.059 1.50 +9EU CBE CAO CAJ 116.345 1.50 +9EU CBE CAO H6 121.470 1.50 +9EU CAJ CAO H6 122.185 1.50 +9EU NBJ CBE CAO 132.774 2.15 +9EU NBJ CBE CBD 105.973 1.50 +9EU CAO CBE CBD 121.253 1.50 +9EU CAS NBJ CBE 125.086 1.50 +9EU CAS NBJ CAX 127.863 1.50 +9EU CBE NBJ CAX 107.051 1.50 +9EU CBB CAS NBJ 113.488 1.55 +9EU CBB CAS H7 109.028 1.50 +9EU CBB CAS H8 109.028 1.50 +9EU NBJ CAS H7 108.764 1.50 +9EU NBJ CAS H8 108.764 1.50 +9EU H7 CAS H8 107.841 1.50 +9EU CAY CBB CAM 117.682 1.79 +9EU CAY CBB CAS 121.694 1.85 +9EU CAM CBB CAS 120.624 2.22 +9EU CAQ CAY FAG 118.592 1.50 +9EU CAQ CAY CBB 122.954 1.50 +9EU FAG CAY CBB 118.454 2.96 +9EU CAZ CAQ CAY 119.034 1.50 +9EU CAZ CAQ H9 120.123 1.50 +9EU CAY CAQ H9 120.844 1.50 +9EU CAL CAM CBB 120.851 1.50 +9EU CAL CAM H10 119.569 1.50 +9EU CBB CAM H10 119.580 1.50 +9EU CAZ CAL CAM 120.512 1.50 +9EU CAZ CAL H11 119.816 1.50 +9EU CAM CAL H11 119.672 1.50 +9EU CAV CAZ CAQ 120.508 3.00 +9EU CAV CAZ CAL 120.524 2.88 +9EU CAQ CAZ CAL 118.968 1.50 +9EU CBC CAV OAE 120.670 1.50 +9EU CBC CAV CAZ 119.886 1.50 +9EU OAE CAV CAZ 119.444 1.57 +9EU CBG CBC CAR 106.917 1.50 +9EU CBG CBC CAV 126.270 3.00 +9EU CAR CBC CAV 126.813 1.50 +9EU NBI CAR CBC 109.991 1.50 +9EU NBI CAR H12 124.602 1.67 +9EU CBC CAR H12 125.407 3.00 +9EU CBF CBG CBA 119.618 2.24 +9EU CBF CBG CBC 107.252 1.50 +9EU CBA CBG CBC 133.130 3.00 +9EU CAK CBA CBG 118.760 2.13 +9EU CAK CBA CAH 121.395 3.00 +9EU CBG CBA CAH 119.845 1.50 +9EU CBA CAH CAA 180.000 3.00 +9EU CAH CAA H13 180.000 3.00 +9EU CAI CAK CBA 121.189 1.50 +9EU CAI CAK H14 119.406 1.50 +9EU CBA CAK H14 119.405 1.50 +9EU CAN CAI CAK 120.904 1.50 +9EU CAN CAI H15 119.446 1.50 +9EU CAK CAI H15 119.649 1.50 +9EU CAI CAN CBF 116.872 1.50 +9EU CAI CAN H16 121.583 1.50 +9EU CBF CAN H16 121.545 1.50 +9EU CAN CBF NBI 129.655 1.50 +9EU CAN CBF CBG 122.657 1.50 +9EU NBI CBF CBG 107.688 1.50 +9EU CAW NBI CBF 124.775 2.76 +9EU CAW NBI CAR 127.074 3.00 +9EU CBF NBI CAR 108.151 1.50 +9EU OAF CAW NBH 125.071 1.50 +9EU OAF CAW NBI 120.302 1.50 +9EU NBH CAW NBI 114.627 3.00 +9EU CAD NBH CAW 121.880 3.00 +9EU CAD NBH CAC 116.240 1.50 +9EU CAW NBH CAC 121.880 3.00 +9EU NBH CAC H17 109.481 1.50 +9EU NBH CAC H18 109.481 1.50 +9EU NBH CAC H19 109.481 1.50 +9EU H17 CAC H18 109.430 1.62 +9EU H17 CAC H19 109.430 1.62 +9EU H18 CAC H19 109.430 1.62 +9EU NBH CAD H20 109.481 1.50 +9EU NBH CAD H21 109.481 1.50 +9EU NBH CAD H22 109.481 1.50 +9EU H20 CAD H21 109.430 1.62 +9EU H20 CAD H22 109.430 1.62 +9EU H21 CAD H22 109.430 1.62 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -271,121 +336,168 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9EU sp2_sp3_25 NBJ CAX CAB H1 150.000 10.0 6 -9EU sp2_sp3_14 CAY CBB CAS NBJ -90.000 10.0 6 -9EU const_40 FAG CAY CBB CAS 0.000 10.0 2 -9EU const_88 CAL CAM CBB CAS 180.000 10.0 2 -9EU const_42 CAZ CAQ CAY FAG 180.000 10.0 2 -9EU const_46 CAY CAQ CAZ CAV 180.000 10.0 2 -9EU const_53 CAZ CAL CAM CBB 0.000 10.0 2 -9EU const_50 CAM CAL CAZ CAV 180.000 10.0 2 -9EU sp2_sp2_15 OAE CAV CAZ CAQ 0.000 5.0 2 -9EU sp2_sp2_11 OAE CAV CBC CBG 0.000 5.0 2 -9EU const_92 CAB CAX NAU CBD 180.000 10.0 2 -9EU const_72 CAB CAX NBJ CAS 0.000 10.0 2 -9EU const_84 NBI CAR CBC CAV 180.000 10.0 2 -9EU const_59 CAV CBC CBG CBF 180.000 10.0 2 -9EU const_66 CBC CAR NBI CAW 180.000 10.0 2 -9EU const_81 CAH CBA CBG CBF 180.000 10.0 2 -9EU const_sp2_sp2_1 CAN CBF CBG CBA 0.000 5.0 2 -9EU other_tor_1 CAA CAH CBA CAK 90.000 10.0 1 -9EU const_18 CAI CAK CBA CAH 180.000 10.0 2 -9EU other_tor_3 H13 CAA CAH CBA 180.000 10.0 1 -9EU const_13 CAN CAI CAK CBA 0.000 10.0 2 -9EU const_sp2_sp2_9 CAK CAI CAN CBF 0.000 5.0 2 -9EU const_sp2_sp2_6 CAI CAN CBF NBI 180.000 5.0 2 -9EU const_64 CAN CBF NBI CAW 0.000 10.0 2 -9EU const_77 CBE CBD NAU CAX 0.000 10.0 2 -9EU sp2_sp2_7 OAF CAW NBI CBF 0.000 5.0 2 -9EU sp2_sp2_3 OAF CAW NBH CAD 0.000 5.0 2 -9EU sp2_sp3_7 CAD NBH CAC H17 0.000 10.0 6 -9EU sp2_sp3_1 CAW NBH CAD H20 0.000 10.0 6 -9EU const_93 NAT CAP CBD CBE 0.000 10.0 2 -9EU const_21 NAU CBD CBE NBJ 0.000 10.0 2 -9EU const_35 CBD CAP NAT CAJ 0.000 10.0 2 -9EU const_33 CAO CAJ NAT CAP 0.000 10.0 2 -9EU const_29 NAT CAJ CAO CBE 0.000 10.0 2 -9EU const_26 CAJ CAO CBE NBJ 180.000 10.0 2 -9EU const_76 CAO CBE NBJ CAS 0.000 10.0 2 -9EU sp2_sp3_20 CBE NBJ CAS CBB -90.000 10.0 6 +9EU sp2_sp3_1 NBJ CAX CAB H1 150.000 20.0 6 +9EU sp2_sp3_2 CAY CBB CAS NBJ -90.000 20.0 6 +9EU const_0 FAG CAY CBB CAS 0.000 0.0 1 +9EU const_1 CAL CAM CBB CAS 180.000 0.0 1 +9EU const_2 CAZ CAQ CAY FAG 180.000 0.0 1 +9EU const_3 CAY CAQ CAZ CAV 180.000 0.0 1 +9EU const_4 CAZ CAL CAM CBB 0.000 0.0 1 +9EU const_5 CAM CAL CAZ CAV 180.000 0.0 1 +9EU sp2_sp2_1 OAE CAV CAZ CAQ 0.000 5.0 2 +9EU sp2_sp2_2 OAE CAV CBC CBG 0.000 5.0 2 +9EU const_6 CAB CAX NAU CBD 180.000 0.0 1 +9EU const_7 CAB CAX NBJ CAS 0.000 0.0 1 +9EU const_8 NBI CAR CBC CAV 180.000 0.0 1 +9EU const_9 CAV CBC CBG CBF 180.000 0.0 1 +9EU const_10 CBC CAR NBI CAW 180.000 0.0 1 +9EU const_11 CAH CBA CBG CBF 180.000 0.0 1 +9EU const_12 CAN CBF CBG CBA 0.000 0.0 1 +9EU const_13 CAI CAK CBA CAH 180.000 0.0 1 +9EU const_14 CAN CAI CAK CBA 0.000 0.0 1 +9EU const_15 CAK CAI CAN CBF 0.000 0.0 1 +9EU const_16 CAI CAN CBF NBI 180.000 0.0 1 +9EU const_17 CAN CBF NBI CAW 0.000 0.0 1 +9EU const_18 CBE CBD NAU CAX 0.000 0.0 1 +9EU sp2_sp2_3 OAF CAW NBI CBF 0.000 5.0 2 +9EU sp2_sp2_4 OAF CAW NBH CAD 0.000 5.0 2 +9EU sp2_sp3_3 CAD NBH CAC H17 0.000 20.0 6 +9EU sp2_sp3_4 CAW NBH CAD H20 0.000 20.0 6 +9EU const_19 NAT CAP CBD CBE 0.000 0.0 1 +9EU const_20 NAU CBD CBE NBJ 0.000 0.0 1 +9EU const_21 CBD CAP NAT CAJ 0.000 0.0 1 +9EU const_22 CAO CAJ NAT CAP 0.000 0.0 1 +9EU const_23 NAT CAJ CAO CBE 0.000 0.0 1 +9EU const_24 CAJ CAO CBE NBJ 180.000 0.0 1 +9EU const_25 CAO CBE NBJ CAS 0.000 0.0 1 +9EU sp2_sp3_5 CBE NBJ CAS CBB -90.000 20.0 6 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -9EU plan-1 CAB 0.020 -9EU plan-1 CAJ 0.020 -9EU plan-1 CAO 0.020 -9EU plan-1 CAP 0.020 -9EU plan-1 CAS 0.020 -9EU plan-1 CAX 0.020 -9EU plan-1 CBD 0.020 -9EU plan-1 CBE 0.020 -9EU plan-1 H4 0.020 -9EU plan-1 H5 0.020 -9EU plan-1 H6 0.020 -9EU plan-1 NAT 0.020 -9EU plan-1 NAU 0.020 -9EU plan-1 NBJ 0.020 -9EU plan-2 CAH 0.020 -9EU plan-2 CAI 0.020 -9EU plan-2 CAK 0.020 -9EU plan-2 CAN 0.020 -9EU plan-2 CAR 0.020 -9EU plan-2 CAV 0.020 -9EU plan-2 CAW 0.020 -9EU plan-2 CBA 0.020 -9EU plan-2 CBC 0.020 -9EU plan-2 CBF 0.020 -9EU plan-2 CBG 0.020 -9EU plan-2 H12 0.020 -9EU plan-2 H14 0.020 -9EU plan-2 H15 0.020 -9EU plan-2 H16 0.020 -9EU plan-2 NBI 0.020 -9EU plan-3 CAL 0.020 -9EU plan-3 CAM 0.020 -9EU plan-3 CAQ 0.020 -9EU plan-3 CAS 0.020 -9EU plan-3 CAV 0.020 -9EU plan-3 CAY 0.020 -9EU plan-3 CAZ 0.020 -9EU plan-3 CBB 0.020 -9EU plan-3 FAG 0.020 -9EU plan-3 H10 0.020 -9EU plan-3 H11 0.020 -9EU plan-3 H9 0.020 -9EU plan-4 CAV 0.020 -9EU plan-4 CAZ 0.020 -9EU plan-4 CBC 0.020 -9EU plan-4 OAE 0.020 -9EU plan-5 CAW 0.020 -9EU plan-5 NBH 0.020 -9EU plan-5 NBI 0.020 -9EU plan-5 OAF 0.020 -9EU plan-6 CAC 0.020 -9EU plan-6 CAD 0.020 -9EU plan-6 CAW 0.020 -9EU plan-6 NBH 0.020 +9EU plan-1 CAL 0.020 +9EU plan-1 CAM 0.020 +9EU plan-1 CAQ 0.020 +9EU plan-1 CAS 0.020 +9EU plan-1 CAV 0.020 +9EU plan-1 CAY 0.020 +9EU plan-1 CAZ 0.020 +9EU plan-1 CBB 0.020 +9EU plan-1 FAG 0.020 +9EU plan-1 H10 0.020 +9EU plan-1 H11 0.020 +9EU plan-1 H9 0.020 +9EU plan-2 CAB 0.020 +9EU plan-2 CAO 0.020 +9EU plan-2 CAP 0.020 +9EU plan-2 CAS 0.020 +9EU plan-2 CAX 0.020 +9EU plan-2 CBD 0.020 +9EU plan-2 CBE 0.020 +9EU plan-2 NAU 0.020 +9EU plan-2 NBJ 0.020 +9EU plan-3 CAN 0.020 +9EU plan-3 CAR 0.020 +9EU plan-3 CAV 0.020 +9EU plan-3 CAW 0.020 +9EU plan-3 CBA 0.020 +9EU plan-3 CBC 0.020 +9EU plan-3 CBF 0.020 +9EU plan-3 CBG 0.020 +9EU plan-3 H12 0.020 +9EU plan-3 NBI 0.020 +9EU plan-4 CAH 0.020 +9EU plan-4 CAI 0.020 +9EU plan-4 CAK 0.020 +9EU plan-4 CAN 0.020 +9EU plan-4 CBA 0.020 +9EU plan-4 CBC 0.020 +9EU plan-4 CBF 0.020 +9EU plan-4 CBG 0.020 +9EU plan-4 H14 0.020 +9EU plan-4 H15 0.020 +9EU plan-4 H16 0.020 +9EU plan-4 NBI 0.020 +9EU plan-5 CAJ 0.020 +9EU plan-5 CAO 0.020 +9EU plan-5 CAP 0.020 +9EU plan-5 CBD 0.020 +9EU plan-5 CBE 0.020 +9EU plan-5 H4 0.020 +9EU plan-5 H5 0.020 +9EU plan-5 H6 0.020 +9EU plan-5 NAT 0.020 +9EU plan-5 NAU 0.020 +9EU plan-5 NBJ 0.020 +9EU plan-6 CAV 0.020 +9EU plan-6 CAZ 0.020 +9EU plan-6 CBC 0.020 +9EU plan-6 OAE 0.020 +9EU plan-7 CAW 0.020 +9EU plan-7 NBH 0.020 +9EU plan-7 NBI 0.020 +9EU plan-7 OAF 0.020 +9EU plan-8 CAC 0.020 +9EU plan-8 CAD 0.020 +9EU plan-8 CAW 0.020 +9EU plan-8 NBH 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9EU ring-1 CBB YES +9EU ring-1 CAY YES +9EU ring-1 CAQ YES +9EU ring-1 CAM YES +9EU ring-1 CAL YES +9EU ring-1 CAZ YES +9EU ring-2 CAX YES +9EU ring-2 NAU YES +9EU ring-2 CBD YES +9EU ring-2 CBE YES +9EU ring-2 NBJ YES +9EU ring-3 CBC YES +9EU ring-3 CAR YES +9EU ring-3 CBG YES +9EU ring-3 CBF YES +9EU ring-3 NBI YES +9EU ring-4 CBG YES +9EU ring-4 CBA YES +9EU ring-4 CAK YES +9EU ring-4 CAI YES +9EU ring-4 CAN YES +9EU ring-4 CBF YES +9EU ring-5 CBD YES +9EU ring-5 CAP YES +9EU ring-5 NAT YES +9EU ring-5 CAJ YES +9EU ring-5 CAO YES +9EU ring-5 CBE YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -9EU SMILES ACDLabs 12.01 Cc2nc1cnccc1n2Cc3ccc(cc3F)C(=O)c4cn(c5c4c(C#C)ccc5)C(N(C)C)=O -9EU InChI InChI 1.03 InChI=1S/C28H22FN5O2/c1-5-18-7-6-8-25-26(18)21(16-34(25)28(36)32(3)4)27(35)19-9-10-20(22(29)13-19)15-33-17(2)31-23-14-30-12-11-24(23)33/h1,6-14,16H,15H2,2-4H3 -9EU InChIKey InChI 1.03 GDLNHSUSOZEAOR-UHFFFAOYSA-N -9EU SMILES_CANONICAL CACTVS 3.385 CN(C)C(=O)n1cc(C(=O)c2ccc(Cn3c(C)nc4cnccc34)c(F)c2)c5c(cccc15)C#C -9EU SMILES CACTVS 3.385 CN(C)C(=O)n1cc(C(=O)c2ccc(Cn3c(C)nc4cnccc34)c(F)c2)c5c(cccc15)C#C -9EU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1nc2cnccc2n1Cc3ccc(cc3F)C(=O)c4cn(c5c4c(ccc5)C#C)C(=O)N(C)C -9EU SMILES "OpenEye OEToolkits" 2.0.6 Cc1nc2cnccc2n1Cc3ccc(cc3F)C(=O)c4cn(c5c4c(ccc5)C#C)C(=O)N(C)C +9EU SMILES ACDLabs 12.01 "Cc2nc1cnccc1n2Cc3ccc(cc3F)C(=O)c4cn(c5c4c(C#C)ccc5)C(N(C)C)=O" +9EU InChI InChI 1.03 "InChI=1S/C28H22FN5O2/c1-5-18-7-6-8-25-26(18)21(16-34(25)28(36)32(3)4)27(35)19-9-10-20(22(29)13-19)15-33-17(2)31-23-14-30-12-11-24(23)33/h1,6-14,16H,15H2,2-4H3" +9EU InChIKey InChI 1.03 GDLNHSUSOZEAOR-UHFFFAOYSA-N +9EU SMILES_CANONICAL CACTVS 3.385 "CN(C)C(=O)n1cc(C(=O)c2ccc(Cn3c(C)nc4cnccc34)c(F)c2)c5c(cccc15)C#C" +9EU SMILES CACTVS 3.385 "CN(C)C(=O)n1cc(C(=O)c2ccc(Cn3c(C)nc4cnccc34)c(F)c2)c5c(cccc15)C#C" +9EU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1nc2cnccc2n1Cc3ccc(cc3F)C(=O)c4cn(c5c4c(ccc5)C#C)C(=O)N(C)C" +9EU SMILES "OpenEye OEToolkits" 2.0.6 "Cc1nc2cnccc2n1Cc3ccc(cc3F)C(=O)c4cn(c5c4c(ccc5)C#C)C(=O)N(C)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -9EU acedrg 243 "dictionary generator" -9EU acedrg_database 11 "data source" -9EU rdkit 2017.03.2 "Chemoinformatics tool" -9EU refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9EU acedrg 326 "dictionary generator" +9EU acedrg_database 12 "data source" +9EU rdkit 2023.03.3 "Chemoinformatics tool" +9EU servalcat 0.4.120 'optimization tool' diff --git a/9/9FC.cif b/9/9FC.cif index ff505e427..5b00461af 100644 --- a/9/9FC.cif +++ b/9/9FC.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,135 +7,191 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -9FC 9FC 6-{[(1R,2S)-2-aminocyclohexyl]amino}-5-cyano-2-[(3-methylphenyl)amino]pyridine-3-carboxamide NON-POLYMER 52 27 . -# +9FC 9FC "6-{[(1R,2S)-2-aminocyclohexyl]amino}-5-cyano-2-[(3-methylphenyl)amino]pyridine-3-carboxamide" NON-POLYMER 51 27 . + data_comp_9FC -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9FC C7 C CR6 0 -12.738 28.664 10.690 -9FC C4 C CR6 0 -15.217 28.931 9.443 -9FC C5 C CR6 0 -15.111 28.220 10.692 -9FC C6 C CR16 0 -13.859 28.104 11.291 -9FC C3 C CH3 0 -10.162 30.422 4.130 -9FC C2 C CSP 0 -16.263 27.634 11.331 -9FC C1 C C 0 -11.418 28.503 11.385 -9FC C8 C CR6 0 -12.911 29.364 9.433 -9FC N9 N NRD6 0 -14.126 29.467 8.862 -9FC N10 N NH1 0 -11.866 29.944 8.777 -9FC N11 N NH1 0 -16.436 29.078 8.796 -9FC C12 C CR6 0 -11.824 30.647 7.559 -9FC C13 C CR16 0 -11.047 30.206 6.490 -9FC C14 C CR6 0 -11.005 30.915 5.276 -9FC C15 C CR16 0 -11.758 32.073 5.167 -9FC C16 C CR16 0 -12.532 32.523 6.225 -9FC C17 C CR16 0 -12.564 31.819 7.420 -9FC C18 C CH1 0 -16.658 29.923 7.625 -9FC C19 C CH2 0 -18.110 30.396 7.552 -9FC C20 C CH2 0 -18.360 31.240 6.302 -9FC C21 C CH2 0 -17.938 30.506 5.044 -9FC C22 C CH2 0 -16.478 30.081 5.124 -9FC C23 C CH1 0 -16.213 29.195 6.344 -9FC N24 N NT3 1 -16.873 27.856 6.196 -9FC N25 N NSP 0 -17.167 27.160 11.861 -9FC O26 O O 0 -10.492 27.885 10.837 -9FC N27 N NH2 0 -11.280 29.036 12.592 -9FC H1 H H 0 -13.770 27.641 12.114 -9FC H2 H H 0 -9.334 30.049 4.473 -9FC H3 H H 0 -9.960 31.161 3.533 -9FC H4 H H 0 -10.646 29.736 3.641 -9FC H5 H H 0 -11.080 29.881 9.162 -9FC H6 H H 0 -17.116 28.624 9.097 -9FC H7 H H 0 -10.541 29.416 6.580 -9FC H8 H H 0 -11.742 32.562 4.359 -9FC H9 H H 0 -13.038 33.314 6.134 -9FC H10 H H 0 -13.095 32.127 8.136 -9FC H11 H H 0 -16.098 30.734 7.719 -9FC H12 H H 0 -18.709 29.619 7.547 -9FC H13 H H 0 -18.315 30.930 8.350 -9FC H14 H H 0 -17.859 32.081 6.372 -9FC H15 H H 0 -19.316 31.460 6.245 -9FC H16 H H 0 -18.064 31.090 4.268 -9FC H17 H H 0 -18.501 29.714 4.923 -9FC H18 H H 0 -15.911 30.877 5.179 -9FC H19 H H 0 -16.234 29.593 4.310 -9FC H20 H H 0 -15.240 29.040 6.399 -9FC H21 H H 0 -17.580 27.790 6.743 -9FC H22 H H 0 -16.285 27.209 6.404 -9FC H23 H H 0 -17.148 27.737 5.349 -9FC H24 H H 0 -10.508 28.956 13.031 -9FC H25 H H 0 -11.952 29.480 12.976 +9FC C7 C1 C CR6 0 -12.005 28.598 10.019 +9FC C4 C2 C CR6 0 -14.767 28.833 9.559 +9FC C5 C3 C CR6 0 -14.298 28.060 10.666 +9FC C6 C4 C CR16 0 -12.923 27.964 10.869 +9FC C3 C5 C CH3 0 -10.333 33.145 4.495 +9FC C2 C6 C CSP 0 -15.195 27.392 11.554 +9FC C1 C7 C C 0 -10.510 28.513 10.220 +9FC C8 C8 C CR6 0 -12.569 29.364 8.946 +9FC N9 N1 N N20 0 -13.888 29.441 8.752 +9FC N10 N2 N NH1 0 -11.777 30.022 8.046 +9FC N11 N3 N NH1 0 -16.104 28.984 9.283 +9FC C12 C9 C CR6 0 -11.970 30.529 6.739 +9FC C13 C10 C CR16 0 -11.113 31.518 6.257 +9FC C14 C11 C CR6 0 -11.248 32.045 4.976 +9FC C15 C12 C CR16 0 -12.226 31.518 4.153 +9FC C16 C13 C CR16 0 -13.059 30.514 4.594 +9FC C17 C14 C CR16 0 -12.926 30.004 5.870 +9FC C18 C15 C CH1 0 -16.720 29.800 8.233 +9FC C19 C16 C CH2 0 -18.107 30.335 8.630 +9FC C20 C17 C CH2 0 -18.730 31.219 7.536 +9FC C21 C18 C CH2 0 -18.754 30.519 6.171 +9FC C22 C19 C CH2 0 -17.389 29.925 5.800 +9FC C23 C20 C CH1 0 -16.788 29.036 6.900 +9FC N24 N4 N N32 0 -17.501 27.739 6.977 +9FC N25 N5 N NSP 0 -15.912 26.858 12.266 +9FC O26 O1 O O 0 -9.758 29.159 9.473 +9FC N27 N6 N NH2 0 -9.992 27.749 11.181 +9FC H1 H1 H H 0 -12.609 27.454 11.598 +9FC H2 H2 H H 0 -10.053 33.693 5.248 +9FC H3 H3 H H 0 -10.801 33.703 3.851 +9FC H4 H4 H H 0 -9.550 32.755 4.073 +9FC H5 H5 H H 0 -10.972 30.196 8.349 +9FC H6 H6 H H 0 -16.669 28.529 9.762 +9FC H7 H7 H H 0 -10.459 31.878 6.830 +9FC H8 H8 H H 0 -12.325 31.856 3.277 +9FC H9 H9 H H 0 -13.722 30.168 4.020 +9FC H10 H10 H H 0 -13.501 29.320 6.160 +9FC H11 H11 H H 0 -16.143 30.586 8.084 +9FC H12 H12 H H 0 -18.704 29.581 8.817 +9FC H13 H13 H H 0 -18.022 30.858 9.454 +9FC H14 H14 H H 0 -19.648 31.453 7.794 +9FC H15 H15 H H 0 -18.217 32.054 7.462 +9FC H16 H16 H H 0 -19.424 29.802 6.189 +9FC H17 H17 H H 0 -19.022 31.165 5.482 +9FC H18 H18 H H 0 -16.761 30.657 5.602 +9FC H19 H19 H H 0 -17.486 29.388 4.981 +9FC H20 H20 H H 0 -15.851 28.853 6.658 +9FC H21 H21 H H 0 -17.142 27.187 7.571 +9FC H22 H22 H H 0 -17.502 27.313 6.197 +9FC H24 H24 H H 0 -9.107 27.734 11.278 +9FC H25 H25 H H 0 -10.463 27.240 11.728 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9FC C7 C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(CNO){1|C<2>,1|C<3>} +9FC C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NC[6]H){1|C<3>,1|H<1>,1|N<3>} +9FC C5 C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(CN){2|C<3>} +9FC C6 C[6a](C[6a]C[6a]C)2(H){1|N<2>,2|N<3>} +9FC C3 C(C[6a]C[6a]2)(H)3 +9FC C2 C(C[6a]C[6a]2)(N) +9FC C1 C(C[6a]C[6a]2)(NHH)(O) +9FC C8 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NC[6a]H){1|C<3>,1|H<1>,1|N<3>} +9FC N9 N[6a](C[6a]C[6a]N)2{1|C<2>,2|C<3>} +9FC N10 N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(H) +9FC N11 N(C[6a]C[6a]N[6a])(C[6]C[6]2H)(H) +9FC C12 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,1|C<4>,1|H<1>} +9FC C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +9FC C14 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,1|H<1>,1|N<3>} +9FC C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +9FC C16 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<3>} +9FC C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +9FC C18 C[6](C[6]C[6]HH)(C[6]C[6]HN)(NC[6a]H)(H){1|C<4>,4|H<1>} +9FC C19 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|N<3>,3|H<1>} +9FC C20 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<3>,3|H<1>} +9FC C21 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<3>,3|H<1>} +9FC C22 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|N<3>,3|H<1>} +9FC C23 C[6](C[6]C[6]HH)(C[6]C[6]HN)(NHH)(H){1|C<4>,4|H<1>} +9FC N24 N(C[6]C[6]2H)(H)2 +9FC N25 N(CC[6a]) +9FC O26 O(CC[6a]N) +9FC N27 N(CC[6a]O)(H)2 +9FC H1 H(C[6a]C[6a]2) +9FC H2 H(CC[6a]HH) +9FC H3 H(CC[6a]HH) +9FC H4 H(CC[6a]HH) +9FC H5 H(NC[6a]2) +9FC H6 H(NC[6a]C[6]) +9FC H7 H(C[6a]C[6a]2) +9FC H8 H(C[6a]C[6a]2) +9FC H9 H(C[6a]C[6a]2) +9FC H10 H(C[6a]C[6a]2) +9FC H11 H(C[6]C[6]2N) +9FC H12 H(C[6]C[6]2H) +9FC H13 H(C[6]C[6]2H) +9FC H14 H(C[6]C[6]2H) +9FC H15 H(C[6]C[6]2H) +9FC H16 H(C[6]C[6]2H) +9FC H17 H(C[6]C[6]2H) +9FC H18 H(C[6]C[6]2H) +9FC H19 H(C[6]C[6]2H) +9FC H20 H(C[6]C[6]2N) +9FC H21 H(NC[6]H) +9FC H22 H(NC[6]H) +9FC H24 H(NCH) +9FC H25 H(NCH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9FC C3 C14 SINGLE n 1.505 0.0143 1.505 0.0143 -9FC C14 C15 SINGLE y 1.382 0.0114 1.382 0.0114 -9FC C15 C16 DOUBLE y 1.380 0.0131 1.380 0.0131 -9FC C13 C14 DOUBLE y 1.393 0.0192 1.393 0.0192 -9FC C16 C17 SINGLE y 1.381 0.0144 1.381 0.0144 -9FC C21 C22 SINGLE n 1.522 0.0131 1.522 0.0131 -9FC C22 C23 SINGLE n 1.527 0.0100 1.527 0.0100 -9FC C20 C21 SINGLE n 1.516 0.0136 1.516 0.0136 -9FC C12 C13 SINGLE y 1.390 0.0100 1.390 0.0100 -9FC C12 C17 DOUBLE y 1.389 0.0100 1.389 0.0100 -9FC N10 C12 SINGLE n 1.404 0.0100 1.404 0.0100 -9FC C19 C20 SINGLE n 1.527 0.0110 1.527 0.0110 -9FC C23 N24 SINGLE n 1.494 0.0100 1.494 0.0100 -9FC C18 C23 SINGLE n 1.532 0.0100 1.532 0.0100 -9FC C8 N10 SINGLE n 1.357 0.0100 1.357 0.0100 -9FC C18 C19 SINGLE n 1.525 0.0100 1.525 0.0100 -9FC N11 C18 SINGLE n 1.457 0.0100 1.457 0.0100 -9FC C8 N9 SINGLE y 1.341 0.0103 1.341 0.0103 -9FC C4 N9 DOUBLE y 1.341 0.0100 1.341 0.0100 -9FC C7 C8 DOUBLE y 1.422 0.0200 1.422 0.0200 -9FC C1 O26 DOUBLE n 1.241 0.0105 1.241 0.0105 -9FC C4 N11 SINGLE n 1.359 0.0200 1.359 0.0200 -9FC C4 C5 SINGLE y 1.433 0.0100 1.433 0.0100 -9FC C7 C1 SINGLE n 1.498 0.0105 1.498 0.0105 -9FC C7 C6 SINGLE y 1.388 0.0100 1.388 0.0100 -9FC C1 N27 SINGLE n 1.326 0.0100 1.326 0.0100 -9FC C5 C6 DOUBLE y 1.390 0.0116 1.390 0.0116 -9FC C5 C2 SINGLE n 1.440 0.0102 1.440 0.0102 -9FC C2 N25 TRIPLE n 1.149 0.0200 1.149 0.0200 -9FC C6 H1 SINGLE n 1.082 0.0130 0.948 0.0147 -9FC C3 H2 SINGLE n 1.089 0.0100 0.971 0.0135 -9FC C3 H3 SINGLE n 1.089 0.0100 0.971 0.0135 -9FC C3 H4 SINGLE n 1.089 0.0100 0.971 0.0135 -9FC N10 H5 SINGLE n 1.016 0.0100 0.880 0.0200 -9FC N11 H6 SINGLE n 1.016 0.0100 0.873 0.0200 -9FC C13 H7 SINGLE n 1.082 0.0130 0.942 0.0139 -9FC C15 H8 SINGLE n 1.082 0.0130 0.944 0.0174 -9FC C16 H9 SINGLE n 1.082 0.0130 0.943 0.0185 -9FC C17 H10 SINGLE n 1.082 0.0130 0.943 0.0178 -9FC C18 H11 SINGLE n 1.089 0.0100 0.990 0.0147 -9FC C19 H12 SINGLE n 1.089 0.0100 0.982 0.0131 -9FC C19 H13 SINGLE n 1.089 0.0100 0.982 0.0131 -9FC C20 H14 SINGLE n 1.089 0.0100 0.982 0.0131 -9FC C20 H15 SINGLE n 1.089 0.0100 0.982 0.0131 -9FC C21 H16 SINGLE n 1.089 0.0100 0.979 0.0127 -9FC C21 H17 SINGLE n 1.089 0.0100 0.979 0.0127 -9FC C22 H18 SINGLE n 1.089 0.0100 0.979 0.0145 -9FC C22 H19 SINGLE n 1.089 0.0100 0.979 0.0145 -9FC C23 H20 SINGLE n 1.089 0.0100 0.987 0.0108 -9FC N24 H21 SINGLE n 1.036 0.0160 0.899 0.0200 -9FC N24 H22 SINGLE n 1.036 0.0160 0.899 0.0200 -9FC N24 H23 SINGLE n 1.036 0.0160 0.899 0.0200 -9FC N27 H24 SINGLE n 1.016 0.0100 0.891 0.0200 -9FC N27 H25 SINGLE n 1.016 0.0100 0.891 0.0200 +9FC C3 C14 SINGLE n 1.505 0.0152 1.505 0.0152 +9FC C14 C15 SINGLE y 1.383 0.0113 1.383 0.0113 +9FC C15 C16 DOUBLE y 1.379 0.0116 1.379 0.0116 +9FC C13 C14 DOUBLE y 1.390 0.0100 1.390 0.0100 +9FC C16 C17 SINGLE y 1.381 0.0100 1.381 0.0100 +9FC C21 C22 SINGLE n 1.527 0.0109 1.527 0.0109 +9FC C22 C23 SINGLE n 1.526 0.0100 1.526 0.0100 +9FC C20 C21 SINGLE n 1.513 0.0200 1.513 0.0200 +9FC C12 C13 SINGLE y 1.392 0.0100 1.392 0.0100 +9FC C12 C17 DOUBLE y 1.390 0.0108 1.390 0.0108 +9FC N10 C12 SINGLE n 1.406 0.0100 1.406 0.0100 +9FC C19 C20 SINGLE n 1.525 0.0144 1.525 0.0144 +9FC C23 N24 SINGLE n 1.473 0.0124 1.473 0.0124 +9FC C18 C23 SINGLE n 1.524 0.0100 1.524 0.0100 +9FC C8 N10 SINGLE n 1.359 0.0100 1.359 0.0100 +9FC C18 C19 SINGLE n 1.528 0.0100 1.528 0.0100 +9FC N11 C18 SINGLE n 1.457 0.0100 1.457 0.0100 +9FC C8 N9 SINGLE y 1.334 0.0100 1.334 0.0100 +9FC C4 N9 DOUBLE y 1.339 0.0117 1.339 0.0117 +9FC C7 C8 DOUBLE y 1.423 0.0100 1.423 0.0100 +9FC C1 O26 DOUBLE n 1.240 0.0103 1.240 0.0103 +9FC C4 N11 SINGLE n 1.352 0.0156 1.352 0.0156 +9FC C4 C5 SINGLE y 1.428 0.0116 1.428 0.0116 +9FC C7 C1 SINGLE n 1.494 0.0112 1.494 0.0112 +9FC C7 C6 SINGLE y 1.394 0.0121 1.394 0.0121 +9FC C1 N27 SINGLE n 1.327 0.0100 1.327 0.0100 +9FC C5 C6 DOUBLE y 1.395 0.0100 1.395 0.0100 +9FC C5 C2 SINGLE n 1.427 0.0111 1.427 0.0111 +9FC C2 N25 TRIPLE n 1.143 0.0104 1.143 0.0104 +9FC C6 H1 SINGLE n 1.085 0.0150 0.947 0.0149 +9FC C3 H2 SINGLE n 1.092 0.0100 0.972 0.0144 +9FC C3 H3 SINGLE n 1.092 0.0100 0.972 0.0144 +9FC C3 H4 SINGLE n 1.092 0.0100 0.972 0.0144 +9FC N10 H5 SINGLE n 1.013 0.0120 0.879 0.0200 +9FC N11 H6 SINGLE n 1.013 0.0120 0.869 0.0200 +9FC C13 H7 SINGLE n 1.085 0.0150 0.941 0.0133 +9FC C15 H8 SINGLE n 1.085 0.0150 0.944 0.0143 +9FC C16 H9 SINGLE n 1.085 0.0150 0.943 0.0184 +9FC C17 H10 SINGLE n 1.085 0.0150 0.942 0.0189 +9FC C18 H11 SINGLE n 1.092 0.0100 0.986 0.0100 +9FC C19 H12 SINGLE n 1.092 0.0100 0.979 0.0164 +9FC C19 H13 SINGLE n 1.092 0.0100 0.979 0.0164 +9FC C20 H14 SINGLE n 1.092 0.0100 0.982 0.0133 +9FC C20 H15 SINGLE n 1.092 0.0100 0.982 0.0133 +9FC C21 H16 SINGLE n 1.092 0.0100 0.982 0.0133 +9FC C21 H17 SINGLE n 1.092 0.0100 0.982 0.0133 +9FC C22 H18 SINGLE n 1.092 0.0100 0.984 0.0109 +9FC C22 H19 SINGLE n 1.092 0.0100 0.984 0.0109 +9FC C23 H20 SINGLE n 1.092 0.0100 0.985 0.0159 +9FC N24 H21 SINGLE n 1.018 0.0520 0.886 0.0200 +9FC N24 H22 SINGLE n 1.018 0.0520 0.886 0.0200 +9FC N27 H24 SINGLE n 1.013 0.0120 0.889 0.0200 +9FC N27 H25 SINGLE n 1.013 0.0120 0.889 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -144,101 +199,99 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9FC C8 C7 C1 121.305 2.25 -9FC C8 C7 C6 119.243 1.85 -9FC C1 C7 C6 119.451 2.89 -9FC N9 C4 N11 118.282 1.50 -9FC N9 C4 C5 121.204 1.50 -9FC N11 C4 C5 120.514 1.50 -9FC C4 C5 C6 119.342 1.50 -9FC C4 C5 C2 119.925 2.02 -9FC C6 C5 C2 120.733 1.50 -9FC C7 C6 C5 120.307 1.50 -9FC C7 C6 H1 119.737 1.50 -9FC C5 C6 H1 119.956 1.50 -9FC C14 C3 H2 109.567 1.50 -9FC C14 C3 H3 109.567 1.50 -9FC C14 C3 H4 109.567 1.50 -9FC H2 C3 H3 109.348 1.50 -9FC H2 C3 H4 109.348 1.50 -9FC H3 C3 H4 109.348 1.50 -9FC C5 C2 N25 177.968 1.50 -9FC O26 C1 C7 120.569 1.50 -9FC O26 C1 N27 121.689 1.50 -9FC C7 C1 N27 117.742 1.50 -9FC N10 C8 N9 117.951 2.42 -9FC N10 C8 C7 120.847 1.50 -9FC N9 C8 C7 121.203 1.50 -9FC C8 N9 C4 118.701 1.50 -9FC C12 N10 C8 129.188 2.56 -9FC C12 N10 H5 115.498 2.63 -9FC C8 N10 H5 115.313 2.34 -9FC C18 N11 C4 123.093 2.33 -9FC C18 N11 H6 118.683 1.57 -9FC C4 N11 H6 118.224 1.89 -9FC C13 C12 C17 119.159 1.50 -9FC C13 C12 N10 121.984 2.48 -9FC C17 C12 N10 118.857 3.00 -9FC C14 C13 C12 121.231 1.50 -9FC C14 C13 H7 119.336 1.50 -9FC C12 C13 H7 119.433 1.50 -9FC C3 C14 C15 121.239 1.50 -9FC C3 C14 C13 120.579 1.50 -9FC C15 C14 C13 118.182 1.50 -9FC C14 C15 C16 121.070 1.50 -9FC C14 C15 H8 119.314 1.50 -9FC C16 C15 H8 119.621 1.50 -9FC C15 C16 C17 120.420 1.50 -9FC C15 C16 H9 119.886 1.50 -9FC C17 C16 H9 119.694 1.50 -9FC C16 C17 C12 119.932 1.50 -9FC C16 C17 H10 120.159 1.50 -9FC C12 C17 H10 119.909 1.50 -9FC C23 C18 C19 111.024 1.50 -9FC C23 C18 N11 110.829 2.03 -9FC C23 C18 H11 108.075 1.50 -9FC C19 C18 N11 111.209 2.04 -9FC C19 C18 H11 107.655 1.50 -9FC N11 C18 H11 108.206 1.50 -9FC C20 C19 C18 110.796 1.50 -9FC C20 C19 H12 109.472 1.50 -9FC C20 C19 H13 109.472 1.50 -9FC C18 C19 H12 109.341 1.50 -9FC C18 C19 H13 109.341 1.50 -9FC H12 C19 H13 108.076 1.50 -9FC C21 C20 C19 111.328 1.50 -9FC C21 C20 H14 109.386 1.50 -9FC C21 C20 H15 109.386 1.50 -9FC C19 C20 H14 109.340 1.50 -9FC C19 C20 H15 109.340 1.50 -9FC H14 C20 H15 108.036 1.50 -9FC C22 C21 C20 111.328 1.50 -9FC C22 C21 H16 109.340 1.50 -9FC C22 C21 H17 109.340 1.50 -9FC C20 C21 H16 109.386 1.50 -9FC C20 C21 H17 109.386 1.50 -9FC H16 C21 H17 108.036 1.50 -9FC C21 C22 C23 111.396 1.50 -9FC C21 C22 H18 109.472 1.50 -9FC C21 C22 H19 109.472 1.50 -9FC C23 C22 H18 109.133 1.50 -9FC C23 C22 H19 109.133 1.50 -9FC H18 C22 H19 108.076 1.50 -9FC C22 C23 N24 109.758 1.51 -9FC C22 C23 C18 108.561 1.97 -9FC C22 C23 H20 108.244 1.76 -9FC N24 C23 C18 110.184 1.50 -9FC N24 C23 H20 107.688 1.67 -9FC C18 C23 H20 108.246 1.50 -9FC C23 N24 H21 109.530 1.50 -9FC C23 N24 H22 109.530 1.50 -9FC C23 N24 H23 109.530 1.50 -9FC H21 N24 H22 109.122 2.58 -9FC H21 N24 H23 109.122 2.58 -9FC H22 N24 H23 109.122 2.58 -9FC C1 N27 H24 120.236 2.75 -9FC C1 N27 H25 120.236 2.75 -9FC H24 N27 H25 119.529 2.83 +9FC C8 C7 C1 122.346 3.00 +9FC C8 C7 C6 117.581 1.50 +9FC C1 C7 C6 120.073 3.00 +9FC N9 C4 N11 117.970 1.50 +9FC N9 C4 C5 121.372 1.50 +9FC N11 C4 C5 120.658 2.68 +9FC C4 C5 C6 119.071 1.50 +9FC C4 C5 C2 119.306 3.00 +9FC C6 C5 C2 121.623 2.00 +9FC C7 C6 C5 121.100 1.50 +9FC C7 C6 H1 119.331 1.50 +9FC C5 C6 H1 119.569 1.50 +9FC C14 C3 H2 109.565 1.50 +9FC C14 C3 H3 109.565 1.50 +9FC C14 C3 H4 109.565 1.50 +9FC H2 C3 H3 109.334 1.91 +9FC H2 C3 H4 109.334 1.91 +9FC H3 C3 H4 109.334 1.91 +9FC C5 C2 N25 180.000 3.00 +9FC O26 C1 C7 120.498 1.80 +9FC O26 C1 N27 121.866 1.50 +9FC C7 C1 N27 117.636 1.50 +9FC N10 C8 N9 118.240 1.50 +9FC N10 C8 C7 120.085 1.50 +9FC N9 C8 C7 121.675 1.50 +9FC C8 N9 C4 119.201 1.50 +9FC C12 N10 C8 129.620 3.00 +9FC C12 N10 H5 115.407 3.00 +9FC C8 N10 H5 114.973 3.00 +9FC C18 N11 C4 124.628 2.63 +9FC C18 N11 H6 116.965 3.00 +9FC C4 N11 H6 118.407 3.00 +9FC C13 C12 C17 119.187 1.50 +9FC C13 C12 N10 120.929 3.00 +9FC C17 C12 N10 119.884 3.00 +9FC C14 C13 C12 121.272 1.50 +9FC C14 C13 H7 119.355 1.50 +9FC C12 C13 H7 119.372 1.50 +9FC C3 C14 C15 121.218 1.75 +9FC C3 C14 C13 120.645 1.50 +9FC C15 C14 C13 118.138 1.50 +9FC C14 C15 C16 121.091 1.55 +9FC C14 C15 H8 119.306 1.50 +9FC C16 C15 H8 119.604 1.50 +9FC C15 C16 C17 120.457 1.50 +9FC C15 C16 H9 119.868 1.50 +9FC C17 C16 H9 119.675 1.50 +9FC C16 C17 C12 119.856 1.50 +9FC C16 C17 H10 120.195 1.50 +9FC C12 C17 H10 119.949 1.50 +9FC C23 C18 C19 109.253 1.50 +9FC C23 C18 N11 110.887 3.00 +9FC C23 C18 H11 107.574 3.00 +9FC C19 C18 N11 110.857 3.00 +9FC C19 C18 H11 107.760 1.78 +9FC N11 C18 H11 108.403 1.50 +9FC C20 C19 C18 110.633 1.80 +9FC C20 C19 H12 109.465 1.50 +9FC C20 C19 H13 109.465 1.50 +9FC C18 C19 H12 109.316 1.50 +9FC C18 C19 H13 109.316 1.50 +9FC H12 C19 H13 108.064 1.50 +9FC C21 C20 C19 111.327 1.50 +9FC C21 C20 H14 109.360 1.50 +9FC C21 C20 H15 109.360 1.50 +9FC C19 C20 H14 109.346 1.50 +9FC C19 C20 H15 109.346 1.50 +9FC H14 C20 H15 108.037 1.50 +9FC C22 C21 C20 111.327 1.50 +9FC C22 C21 H16 109.346 1.50 +9FC C22 C21 H17 109.346 1.50 +9FC C20 C21 H16 109.360 1.50 +9FC C20 C21 H17 109.360 1.50 +9FC H16 C21 H17 108.037 1.50 +9FC C21 C22 C23 112.207 1.50 +9FC C21 C22 H18 109.465 1.50 +9FC C21 C22 H19 109.465 1.50 +9FC C23 C22 H18 109.126 1.50 +9FC C23 C22 H19 109.126 1.50 +9FC H18 C22 H19 108.064 1.50 +9FC C22 C23 N24 110.576 3.00 +9FC C22 C23 C18 109.253 1.50 +9FC C22 C23 H20 108.227 1.50 +9FC N24 C23 C18 111.034 3.00 +9FC N24 C23 H20 108.463 1.50 +9FC C18 C23 H20 107.574 3.00 +9FC C23 N24 H21 110.717 3.00 +9FC C23 N24 H22 110.717 3.00 +9FC H21 N24 H22 108.175 3.00 +9FC C1 N27 H24 120.142 3.00 +9FC C1 N27 H25 120.142 3.00 +9FC H24 N27 H25 119.717 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -249,33 +302,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9FC const_42 C5 C6 C7 C1 180.000 10.0 2 -9FC sp2_sp2_15 O26 C1 C7 C8 0.000 5.0 2 -9FC const_24 C1 C7 C8 N10 0.000 10.0 2 -9FC sp2_sp3_7 C4 N11 C18 C23 0.000 10.0 6 -9FC const_sp2_sp2_3 N10 C12 C13 C14 180.000 5.0 2 -9FC const_39 N10 C12 C17 C16 180.000 10.0 2 -9FC const_sp2_sp2_6 C12 C13 C14 C3 180.000 5.0 2 -9FC const_11 C3 C14 C15 C16 180.000 10.0 2 -9FC const_13 C14 C15 C16 C17 0.000 10.0 2 -9FC const_17 C15 C16 C17 C12 0.000 10.0 2 -9FC sp3_sp3_58 N11 C18 C19 C20 60.000 10.0 3 -9FC sp3_sp3_5 N11 C18 C23 N24 60.000 10.0 3 -9FC sp3_sp3_37 C18 C19 C20 C21 60.000 10.0 3 -9FC sp3_sp3_28 C19 C20 C21 C22 -60.000 10.0 3 -9FC sp2_sp2_11 N9 C4 N11 C18 0.000 5.0 2 -9FC const_32 N11 C4 C5 C2 0.000 10.0 2 -9FC const_28 N11 C4 N9 C8 180.000 10.0 2 -9FC sp3_sp3_19 C20 C21 C22 C23 60.000 10.0 3 -9FC sp3_sp3_11 C21 C22 C23 N24 60.000 10.0 3 -9FC sp3_sp3_46 C22 C23 N24 H21 180.000 10.0 3 -9FC const_35 C2 C5 C6 C7 180.000 10.0 2 -9FC other_tor_1 N25 C2 C5 C4 90.000 10.0 1 -9FC sp2_sp3_1 C15 C14 C3 H2 150.000 10.0 6 -9FC sp2_sp2_19 O26 C1 N27 H24 0.000 5.0 2 -9FC const_26 N10 C8 N9 C4 180.000 10.0 2 -9FC sp2_sp2_7 N9 C8 N10 C12 0.000 5.0 2 -9FC sp2_sp2_1 C13 C12 N10 C8 180.000 5.0 2 +9FC const_0 C5 C6 C7 C1 180.000 0.0 1 +9FC sp2_sp2_1 O26 C1 C7 C8 0.000 5.0 2 +9FC const_1 C1 C7 C8 N10 0.000 0.0 1 +9FC sp2_sp3_1 C4 N11 C18 C23 0.000 20.0 6 +9FC const_2 N10 C12 C13 C14 180.000 0.0 1 +9FC const_3 N10 C12 C17 C16 180.000 0.0 1 +9FC const_4 C12 C13 C14 C3 180.000 0.0 1 +9FC const_5 C3 C14 C15 C16 180.000 0.0 1 +9FC const_6 C14 C15 C16 C17 0.000 0.0 1 +9FC const_7 C15 C16 C17 C12 0.000 0.0 1 +9FC sp3_sp3_1 N11 C18 C19 C20 60.000 10.0 3 +9FC sp3_sp3_2 N11 C18 C23 N24 60.000 10.0 3 +9FC sp3_sp3_3 C18 C19 C20 C21 60.000 10.0 3 +9FC sp3_sp3_4 C19 C20 C21 C22 -60.000 10.0 3 +9FC sp2_sp2_2 N9 C4 N11 C18 0.000 5.0 2 +9FC const_8 N11 C4 C5 C2 0.000 0.0 1 +9FC const_9 N11 C4 N9 C8 180.000 0.0 1 +9FC sp3_sp3_5 C20 C21 C22 C23 60.000 10.0 3 +9FC sp3_sp3_6 C21 C22 C23 N24 60.000 10.0 3 +9FC sp3_sp3_7 C22 C23 N24 H21 180.000 10.0 3 +9FC const_10 C2 C5 C6 C7 180.000 0.0 1 +9FC sp2_sp3_2 C15 C14 C3 H2 150.000 20.0 6 +9FC sp2_sp2_3 O26 C1 N27 H24 0.000 5.0 2 +9FC const_11 N10 C8 N9 C4 180.000 0.0 1 +9FC sp2_sp2_4 N9 C8 N10 C12 0.000 5.0 2 +9FC sp2_sp2_5 C13 C12 N10 C8 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -284,71 +337,98 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -9FC chir_1 C18 N11 C23 C19 negative -9FC chir_2 C23 N24 C18 C22 positive +9FC chir_1 C18 N11 C23 C19 negative +9FC chir_2 C23 N24 C18 C22 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -9FC plan-1 C1 0.020 -9FC plan-1 C2 0.020 -9FC plan-1 C4 0.020 -9FC plan-1 C5 0.020 -9FC plan-1 C6 0.020 -9FC plan-1 C7 0.020 -9FC plan-1 C8 0.020 -9FC plan-1 H1 0.020 -9FC plan-1 N10 0.020 -9FC plan-1 N11 0.020 -9FC plan-1 N9 0.020 -9FC plan-2 C12 0.020 -9FC plan-2 C13 0.020 -9FC plan-2 C14 0.020 -9FC plan-2 C15 0.020 -9FC plan-2 C16 0.020 -9FC plan-2 C17 0.020 -9FC plan-2 C3 0.020 -9FC plan-2 H10 0.020 -9FC plan-2 H7 0.020 -9FC plan-2 H8 0.020 -9FC plan-2 H9 0.020 -9FC plan-2 N10 0.020 -9FC plan-3 C1 0.020 -9FC plan-3 C7 0.020 -9FC plan-3 N27 0.020 -9FC plan-3 O26 0.020 -9FC plan-4 C12 0.020 -9FC plan-4 C8 0.020 -9FC plan-4 H5 0.020 -9FC plan-4 N10 0.020 -9FC plan-5 C18 0.020 -9FC plan-5 C4 0.020 -9FC plan-5 H6 0.020 -9FC plan-5 N11 0.020 -9FC plan-6 C1 0.020 -9FC plan-6 H24 0.020 -9FC plan-6 H25 0.020 -9FC plan-6 N27 0.020 +9FC plan-1 C1 0.020 +9FC plan-1 C2 0.020 +9FC plan-1 C4 0.020 +9FC plan-1 C5 0.020 +9FC plan-1 C6 0.020 +9FC plan-1 C7 0.020 +9FC plan-1 C8 0.020 +9FC plan-1 H1 0.020 +9FC plan-1 N10 0.020 +9FC plan-1 N11 0.020 +9FC plan-1 N9 0.020 +9FC plan-2 C12 0.020 +9FC plan-2 C13 0.020 +9FC plan-2 C14 0.020 +9FC plan-2 C15 0.020 +9FC plan-2 C16 0.020 +9FC plan-2 C17 0.020 +9FC plan-2 C3 0.020 +9FC plan-2 H10 0.020 +9FC plan-2 H7 0.020 +9FC plan-2 H8 0.020 +9FC plan-2 H9 0.020 +9FC plan-2 N10 0.020 +9FC plan-3 C1 0.020 +9FC plan-3 C7 0.020 +9FC plan-3 N27 0.020 +9FC plan-3 O26 0.020 +9FC plan-4 C12 0.020 +9FC plan-4 C8 0.020 +9FC plan-4 H5 0.020 +9FC plan-4 N10 0.020 +9FC plan-5 C18 0.020 +9FC plan-5 C4 0.020 +9FC plan-5 H6 0.020 +9FC plan-5 N11 0.020 +9FC plan-6 C1 0.020 +9FC plan-6 H24 0.020 +9FC plan-6 H25 0.020 +9FC plan-6 N27 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9FC ring-1 C7 YES +9FC ring-1 C4 YES +9FC ring-1 C5 YES +9FC ring-1 C6 YES +9FC ring-1 C8 YES +9FC ring-1 N9 YES +9FC ring-2 C12 YES +9FC ring-2 C13 YES +9FC ring-2 C14 YES +9FC ring-2 C15 YES +9FC ring-2 C16 YES +9FC ring-2 C17 YES +9FC ring-3 C18 NO +9FC ring-3 C19 NO +9FC ring-3 C20 NO +9FC ring-3 C21 NO +9FC ring-3 C22 NO +9FC ring-3 C23 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -9FC SMILES ACDLabs 12.01 c1(C(N)=O)cc(c(nc1Nc2cc(C)ccc2)NC3CCCCC3N)C#N -9FC InChI InChI 1.03 InChI=1S/C20H24N6O/c1-12-5-4-6-14(9-12)24-20-15(18(23)27)10-13(11-21)19(26-20)25-17-8-3-2-7-16(17)22/h4-6,9-10,16-17H,2-3,7-8,22H2,1H3,(H2,23,27)(H2,24,25,26)/t16-,17+/m0/s1 -9FC InChIKey InChI 1.03 XAMCCSYNPOEISO-DLBZAZTESA-N -9FC SMILES_CANONICAL CACTVS 3.385 Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(cc2C(N)=O)C#N)c1 -9FC SMILES CACTVS 3.385 Cc1cccc(Nc2nc(N[CH]3CCCC[CH]3N)c(cc2C(N)=O)C#N)c1 -9FC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1cccc(c1)Nc2c(cc(c(n2)N[C@@H]3CCCC[C@@H]3N)C#N)C(=O)N -9FC SMILES "OpenEye OEToolkits" 2.0.6 Cc1cccc(c1)Nc2c(cc(c(n2)NC3CCCCC3N)C#N)C(=O)N +9FC SMILES ACDLabs 12.01 "c1(C(N)=O)cc(c(nc1Nc2cc(C)ccc2)NC3CCCCC3N)C#N" +9FC InChI InChI 1.03 "InChI=1S/C20H24N6O/c1-12-5-4-6-14(9-12)24-20-15(18(23)27)10-13(11-21)19(26-20)25-17-8-3-2-7-16(17)22/h4-6,9-10,16-17H,2-3,7-8,22H2,1H3,(H2,23,27)(H2,24,25,26)/t16-,17+/m0/s1" +9FC InChIKey InChI 1.03 XAMCCSYNPOEISO-DLBZAZTESA-N +9FC SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(cc2C(N)=O)C#N)c1" +9FC SMILES CACTVS 3.385 "Cc1cccc(Nc2nc(N[CH]3CCCC[CH]3N)c(cc2C(N)=O)C#N)c1" +9FC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1)Nc2c(cc(c(n2)N[C@@H]3CCCC[C@@H]3N)C#N)C(=O)N" +9FC SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1)Nc2c(cc(c(n2)NC3CCCCC3N)C#N)C(=O)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -9FC acedrg 243 "dictionary generator" -9FC acedrg_database 11 "data source" -9FC rdkit 2017.03.2 "Chemoinformatics tool" -9FC refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9FC acedrg 326 "dictionary generator" +9FC acedrg_database 12 "data source" +9FC rdkit 2023.03.3 "Chemoinformatics tool" +9FC servalcat 0.4.120 'optimization tool' diff --git a/9/9FG.cif b/9/9FG.cif index a08fdd42e..8832adc19 100644 --- a/9/9FG.cif +++ b/9/9FG.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,80 +7,112 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -9FG 9FG 5-(2-fluoro-4-hydroxyphenyl)-1-methyl-1H-pyrrole-2-carbonitrile NON-POLYMER 25 16 . -# +9FG 9FG "5-(2-fluoro-4-hydroxyphenyl)-1-methyl-1H-pyrrole-2-carbonitrile" NON-POLYMER 25 16 . + data_comp_9FG -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9FG C12 C CSP 0 2.230 26.813 4.188 -9FG C11 C CR6 0 -0.857 31.548 4.682 -9FG C10 C CR16 0 -1.747 32.565 4.414 -9FG C9 C CR6 0 -1.459 33.452 3.382 -9FG N2 N NSP 0 2.385 25.675 4.121 -9FG C8 C CR16 0 -0.294 33.312 2.636 -9FG C7 C CR16 0 0.590 32.283 2.920 -9FG N1 N NT 0 1.014 28.951 3.913 -9FG C1 C CH3 0 -0.178 28.467 3.214 -9FG C5 C CR5 0 1.248 30.295 4.255 -9FG C6 C CR6 0 0.314 31.386 3.951 -9FG C4 C CR15 0 2.477 30.353 4.902 -9FG C3 C CR15 0 2.999 29.053 4.958 -9FG C2 C CR5 0 2.088 28.215 4.347 -9FG F1 F F 0 -1.147 30.689 5.690 -9FG O1 O OH1 0 -2.332 34.474 3.097 -9FG H1 H H 0 -2.546 32.666 4.921 -9FG H2 H H 0 -0.106 33.916 1.940 -9FG H3 H H 0 1.378 32.191 2.413 -9FG H4 H H 0 -0.970 28.801 3.661 -9FG H5 H H 0 -0.193 27.499 3.218 -9FG H6 H H 0 -0.164 28.786 2.299 -9FG H7 H H 0 2.890 31.138 5.246 -9FG H8 H H 0 3.823 28.802 5.343 -9FG H9 H H 0 -3.180 34.352 3.183 +9FG C12 C1 C CSP 0 2.357 26.810 4.451 +9FG C11 C2 C CR6 0 -1.035 31.373 4.430 +9FG C10 C3 C CR16 0 -1.911 32.414 4.242 +9FG C9 C4 C CR6 0 -1.511 33.492 3.466 +9FG N2 N1 N NSP 0 2.510 25.680 4.487 +9FG C8 C5 C CR16 0 -0.250 33.502 2.895 +9FG C7 C6 C CR16 0 0.619 32.450 3.116 +9FG N1 N2 N NH0 0 0.969 28.825 4.056 +9FG C1 C7 C CH3 0 -0.215 28.094 3.616 +9FG C5 C8 C CR5 0 1.188 30.234 4.074 +9FG C6 C9 C CR6 0 0.217 31.322 3.828 +9FG C4 C10 C CR15 0 2.476 30.453 4.536 +9FG C3 C11 C CR15 0 3.097 29.218 4.721 +9FG C2 C12 C CR5 0 2.166 28.218 4.406 +9FG F1 F1 F F 0 -1.458 30.343 5.197 +9FG O1 O1 O OH1 0 -2.323 34.564 3.238 +9FG H1 H1 H H 0 -2.768 32.397 4.637 +9FG H2 H2 H H 0 0.021 34.233 2.369 +9FG H3 H3 H H 0 1.464 32.460 2.702 +9FG H4 H4 H H 0 -0.844 28.709 3.204 +9FG H5 H5 H H 0 -0.634 27.664 4.381 +9FG H6 H6 H H 0 0.040 27.421 2.963 +9FG H7 H7 H H 0 2.873 31.301 4.675 +9FG H8 H8 H H 0 3.986 29.080 5.009 +9FG H9 H9 H H 0 -3.092 34.502 3.618 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9FG C12 C(C[5a]C[5a]N[5a])(N) +9FG C11 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(F){1|H<1>,1|N<3>,1|O<2>,2|C<3>} +9FG C10 C[6a](C[6a]C[6a]F)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +9FG C9 C[6a](C[6a]C[6a]H)2(OH){1|C<3>,1|F<1>,1|H<1>} +9FG N2 N(CC[5a]) +9FG C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +9FG C7 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|F<1>,1|N<3>,1|O<2>,2|C<3>} +9FG N1 N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){2|C<3>,2|H<1>} +9FG C1 C(N[5a]C[5a]2)(H)3 +9FG C5 C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<2>,1|F<1>,2|C<3>,2|H<1>} +9FG C6 C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]F)(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>} +9FG C4 C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<2>,1|C<4>,2|C<3>} +9FG C3 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>} +9FG C2 C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN){1|C<3>,1|H<1>} +9FG F1 F(C[6a]C[6a]2) +9FG O1 O(C[6a]C[6a]2)(H) +9FG H1 H(C[6a]C[6a]2) +9FG H2 H(C[6a]C[6a]2) +9FG H3 H(C[6a]C[6a]2) +9FG H4 H(CN[5a]HH) +9FG H5 H(CN[5a]HH) +9FG H6 H(CN[5a]HH) +9FG H7 H(C[5a]C[5a]2) +9FG H8 H(C[5a]C[5a]2) +9FG H9 H(OC[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9FG C8 C7 DOUBLE y 1.382 0.0100 1.382 0.0100 -9FG C9 C8 SINGLE y 1.386 0.0100 1.386 0.0100 -9FG C7 C6 SINGLE y 1.392 0.0100 1.392 0.0100 -9FG N1 C1 SINGLE n 1.461 0.0100 1.461 0.0100 -9FG C9 O1 SINGLE n 1.374 0.0155 1.374 0.0155 -9FG C10 C9 DOUBLE y 1.386 0.0100 1.386 0.0100 -9FG C12 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -9FG N1 C2 SINGLE y 1.371 0.0105 1.371 0.0105 -9FG N1 C5 SINGLE y 1.403 0.0200 1.403 0.0200 -9FG C12 C2 SINGLE n 1.417 0.0100 1.417 0.0100 -9FG C5 C6 SINGLE n 1.467 0.0100 1.467 0.0100 -9FG C11 C6 DOUBLE y 1.386 0.0100 1.386 0.0100 -9FG C3 C2 DOUBLE y 1.379 0.0200 1.379 0.0200 -9FG C5 C4 DOUBLE y 1.390 0.0162 1.390 0.0162 -9FG C11 C10 SINGLE y 1.374 0.0100 1.374 0.0100 -9FG C11 F1 SINGLE n 1.355 0.0164 1.355 0.0164 -9FG C4 C3 SINGLE y 1.401 0.0152 1.401 0.0152 -9FG C10 H1 SINGLE n 1.082 0.0130 0.952 0.0160 -9FG C8 H2 SINGLE n 1.082 0.0130 0.941 0.0179 -9FG C7 H3 SINGLE n 1.082 0.0130 0.941 0.0147 -9FG C1 H4 SINGLE n 1.089 0.0100 0.969 0.0162 -9FG C1 H5 SINGLE n 1.089 0.0100 0.969 0.0162 -9FG C1 H6 SINGLE n 1.089 0.0100 0.969 0.0162 -9FG C4 H7 SINGLE n 1.082 0.0130 0.951 0.0139 -9FG C3 H8 SINGLE n 1.082 0.0130 0.944 0.0119 -9FG O1 H9 SINGLE n 0.966 0.0059 0.861 0.0200 +9FG C8 C7 DOUBLE y 1.382 0.0100 1.382 0.0100 +9FG C9 C8 SINGLE y 1.386 0.0100 1.386 0.0100 +9FG C7 C6 SINGLE y 1.391 0.0100 1.391 0.0100 +9FG N1 C1 SINGLE n 1.457 0.0102 1.457 0.0102 +9FG C9 O1 SINGLE n 1.357 0.0160 1.357 0.0160 +9FG C10 C9 DOUBLE y 1.387 0.0105 1.387 0.0105 +9FG C12 N2 TRIPLE n 1.141 0.0100 1.141 0.0100 +9FG N1 C2 SINGLE y 1.384 0.0131 1.384 0.0131 +9FG N1 C5 SINGLE y 1.397 0.0193 1.397 0.0193 +9FG C12 C2 SINGLE n 1.421 0.0100 1.421 0.0100 +9FG C5 C6 SINGLE n 1.471 0.0100 1.471 0.0100 +9FG C11 C6 DOUBLE y 1.386 0.0100 1.386 0.0100 +9FG C3 C2 DOUBLE y 1.413 0.0200 1.413 0.0200 +9FG C5 C4 DOUBLE y 1.383 0.0100 1.383 0.0100 +9FG C11 C10 SINGLE y 1.374 0.0100 1.374 0.0100 +9FG C11 F1 SINGLE n 1.352 0.0100 1.352 0.0100 +9FG C4 C3 SINGLE y 1.402 0.0194 1.402 0.0194 +9FG C10 H1 SINGLE n 1.085 0.0150 0.943 0.0175 +9FG C8 H2 SINGLE n 1.085 0.0150 0.941 0.0175 +9FG C7 H3 SINGLE n 1.085 0.0150 0.941 0.0149 +9FG C1 H4 SINGLE n 1.092 0.0100 0.972 0.0165 +9FG C1 H5 SINGLE n 1.092 0.0100 0.972 0.0165 +9FG C1 H6 SINGLE n 1.092 0.0100 0.972 0.0165 +9FG C4 H7 SINGLE n 1.085 0.0150 0.947 0.0129 +9FG C3 H8 SINGLE n 1.085 0.0150 0.945 0.0138 +9FG O1 H9 SINGLE n 0.966 0.0059 0.858 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -89,47 +120,48 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9FG N2 C12 C2 178.257 1.50 -9FG C6 C11 C10 122.170 1.50 -9FG C6 C11 F1 119.481 1.50 -9FG C10 C11 F1 118.349 1.50 -9FG C9 C10 C11 118.327 1.50 -9FG C9 C10 H1 120.381 1.50 -9FG C11 C10 H1 121.292 1.50 -9FG C8 C9 O1 120.002 3.00 -9FG C8 C9 C10 119.996 1.50 -9FG O1 C9 C10 120.002 3.00 -9FG C7 C8 C9 119.844 1.50 -9FG C7 C8 H2 120.122 1.50 -9FG C9 C8 H2 120.034 1.50 -9FG C8 C7 C6 120.352 1.50 -9FG C8 C7 H3 119.656 1.50 -9FG C6 C7 H3 119.992 1.50 -9FG C1 N1 C2 124.795 3.00 -9FG C1 N1 C5 124.835 2.75 -9FG C2 N1 C5 108.641 1.96 -9FG N1 C1 H4 109.303 1.50 -9FG N1 C1 H5 109.303 1.50 -9FG N1 C1 H6 109.303 1.50 -9FG H4 C1 H5 109.448 1.52 -9FG H4 C1 H6 109.448 1.52 -9FG H5 C1 H6 109.448 1.52 -9FG N1 C5 C6 123.016 2.46 -9FG N1 C5 C4 107.677 1.50 -9FG C6 C5 C4 129.307 1.52 -9FG C7 C6 C5 120.306 1.50 -9FG C7 C6 C11 119.312 1.64 -9FG C5 C6 C11 120.382 1.50 -9FG C5 C4 C3 107.622 1.50 -9FG C5 C4 H7 126.122 1.50 -9FG C3 C4 H7 126.256 1.50 -9FG C2 C3 C4 106.947 1.50 -9FG C2 C3 H8 126.719 1.50 -9FG C4 C3 H8 126.334 2.01 -9FG N1 C2 C12 124.198 1.50 -9FG N1 C2 C3 109.130 2.05 -9FG C12 C2 C3 126.672 2.24 -9FG C9 O1 H9 120.000 3.00 +9FG N2 C12 C2 180.000 3.00 +9FG C6 C11 C10 122.472 1.50 +9FG C6 C11 F1 119.356 1.50 +9FG C10 C11 F1 118.172 1.50 +9FG C9 C10 C11 118.438 1.50 +9FG C9 C10 H1 120.783 1.50 +9FG C11 C10 H1 120.780 1.50 +9FG C8 C9 O1 119.664 3.00 +9FG C8 C9 C10 121.315 2.81 +9FG O1 C9 C10 119.022 3.00 +9FG C7 C8 C9 119.793 1.50 +9FG C7 C8 H2 120.148 1.50 +9FG C9 C8 H2 120.059 1.50 +9FG C8 C7 C6 120.325 1.50 +9FG C8 C7 H3 119.693 1.50 +9FG C6 C7 H3 119.982 1.50 +9FG C1 N1 C2 125.862 1.50 +9FG C1 N1 C5 126.505 2.45 +9FG C2 N1 C5 107.633 1.50 +9FG N1 C1 H4 109.463 1.50 +9FG N1 C1 H5 109.463 1.50 +9FG N1 C1 H6 109.463 1.50 +9FG H4 C1 H5 109.457 2.81 +9FG H4 C1 H6 109.457 2.81 +9FG H5 C1 H6 109.457 2.81 +9FG N1 C5 C6 122.612 2.77 +9FG N1 C5 C4 108.107 1.50 +9FG C6 C5 C4 129.281 2.85 +9FG C7 C6 C5 121.125 1.72 +9FG C7 C6 C11 117.658 1.50 +9FG C5 C6 C11 121.217 2.12 +9FG C5 C4 C3 108.058 1.50 +9FG C5 C4 H7 125.612 1.50 +9FG C3 C4 H7 126.331 1.50 +9FG C2 C3 C4 107.981 1.50 +9FG C2 C3 H8 125.978 1.50 +9FG C4 C3 H8 126.041 1.50 +9FG N1 C2 C12 123.312 3.00 +9FG N1 C2 C3 108.222 1.50 +9FG C12 C2 C3 128.466 2.71 +9FG C9 O1 H9 109.970 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -140,67 +172,86 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9FG other_tor_1 N2 C12 C2 N1 90.000 10.0 1 -9FG const_29 C2 C3 C4 C5 0.000 10.0 2 -9FG const_27 C12 C2 C3 C4 180.000 10.0 2 -9FG const_sp2_sp2_3 F1 C11 C6 C7 180.000 5.0 2 -9FG const_42 C9 C10 C11 F1 180.000 10.0 2 -9FG const_18 C11 C10 C9 O1 180.000 10.0 2 -9FG sp2_sp2_1 C8 C9 O1 H9 180.000 5.0 2 -9FG const_14 C7 C8 C9 O1 180.000 10.0 2 -9FG const_sp2_sp2_9 C6 C7 C8 C9 0.000 5.0 2 -9FG const_sp2_sp2_7 C5 C6 C7 C8 180.000 5.0 2 -9FG const_24 C12 C2 N1 C1 0.000 10.0 2 -9FG sp2_sp3_1 C2 N1 C1 H4 150.000 10.0 6 -9FG const_40 C6 C5 N1 C1 0.000 10.0 2 -9FG sp2_sp2_3 N1 C5 C6 C7 180.000 5.0 2 -9FG const_33 C3 C4 C5 N1 0.000 10.0 2 +9FG const_0 C2 C3 C4 C5 0.000 0.0 1 +9FG const_1 C12 C2 C3 C4 180.000 0.0 1 +9FG const_2 F1 C11 C6 C7 180.000 0.0 1 +9FG const_3 C9 C10 C11 F1 180.000 0.0 1 +9FG const_4 C11 C10 C9 O1 180.000 0.0 1 +9FG sp2_sp2_1 C8 C9 O1 H9 180.000 5.0 2 +9FG const_5 C7 C8 C9 O1 180.000 0.0 1 +9FG const_6 C6 C7 C8 C9 0.000 0.0 1 +9FG const_7 C5 C6 C7 C8 180.000 0.0 1 +9FG const_8 C12 C2 N1 C1 0.000 0.0 1 +9FG sp2_sp3_1 C2 N1 C1 H4 150.000 20.0 6 +9FG const_9 C6 C5 N1 C1 0.000 0.0 1 +9FG sp2_sp2_2 N1 C5 C6 C7 180.000 5.0 2 +9FG const_10 C3 C4 C5 N1 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -9FG plan-1 C10 0.020 -9FG plan-1 C11 0.020 -9FG plan-1 C5 0.020 -9FG plan-1 C6 0.020 -9FG plan-1 C7 0.020 -9FG plan-1 C8 0.020 -9FG plan-1 C9 0.020 -9FG plan-1 F1 0.020 -9FG plan-1 H1 0.020 -9FG plan-1 H2 0.020 -9FG plan-1 H3 0.020 -9FG plan-1 O1 0.020 -9FG plan-2 C1 0.020 -9FG plan-2 C12 0.020 -9FG plan-2 C2 0.020 -9FG plan-2 C3 0.020 -9FG plan-2 C4 0.020 -9FG plan-2 C5 0.020 -9FG plan-2 C6 0.020 -9FG plan-2 H7 0.020 -9FG plan-2 H8 0.020 -9FG plan-2 N1 0.020 +9FG plan-1 C10 0.020 +9FG plan-1 C11 0.020 +9FG plan-1 C5 0.020 +9FG plan-1 C6 0.020 +9FG plan-1 C7 0.020 +9FG plan-1 C8 0.020 +9FG plan-1 C9 0.020 +9FG plan-1 F1 0.020 +9FG plan-1 H1 0.020 +9FG plan-1 H2 0.020 +9FG plan-1 H3 0.020 +9FG plan-1 O1 0.020 +9FG plan-2 C1 0.020 +9FG plan-2 C12 0.020 +9FG plan-2 C2 0.020 +9FG plan-2 C3 0.020 +9FG plan-2 C4 0.020 +9FG plan-2 C5 0.020 +9FG plan-2 C6 0.020 +9FG plan-2 H7 0.020 +9FG plan-2 H8 0.020 +9FG plan-2 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9FG ring-1 C11 YES +9FG ring-1 C10 YES +9FG ring-1 C9 YES +9FG ring-1 C8 YES +9FG ring-1 C7 YES +9FG ring-1 C6 YES +9FG ring-2 N1 YES +9FG ring-2 C5 YES +9FG ring-2 C4 YES +9FG ring-2 C3 YES +9FG ring-2 C2 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -9FG SMILES ACDLabs 12.01 C(c1n(c(cc1)c2c(F)cc(cc2)O)C)#N -9FG InChI InChI 1.03 InChI=1S/C12H9FN2O/c1-15-8(7-14)2-5-12(15)10-4-3-9(16)6-11(10)13/h2-6,16H,1H3 -9FG InChIKey InChI 1.03 WVKAVGHFAICIIO-UHFFFAOYSA-N -9FG SMILES_CANONICAL CACTVS 3.385 Cn1c(ccc1c2ccc(O)cc2F)C#N -9FG SMILES CACTVS 3.385 Cn1c(ccc1c2ccc(O)cc2F)C#N -9FG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cn1c(ccc1c2ccc(cc2F)O)C#N -9FG SMILES "OpenEye OEToolkits" 2.0.6 Cn1c(ccc1c2ccc(cc2F)O)C#N +9FG SMILES ACDLabs 12.01 "C(c1n(c(cc1)c2c(F)cc(cc2)O)C)#N" +9FG InChI InChI 1.03 "InChI=1S/C12H9FN2O/c1-15-8(7-14)2-5-12(15)10-4-3-9(16)6-11(10)13/h2-6,16H,1H3" +9FG InChIKey InChI 1.03 WVKAVGHFAICIIO-UHFFFAOYSA-N +9FG SMILES_CANONICAL CACTVS 3.385 "Cn1c(ccc1c2ccc(O)cc2F)C#N" +9FG SMILES CACTVS 3.385 "Cn1c(ccc1c2ccc(O)cc2F)C#N" +9FG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1c(ccc1c2ccc(cc2F)O)C#N" +9FG SMILES "OpenEye OEToolkits" 2.0.6 "Cn1c(ccc1c2ccc(cc2F)O)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -9FG acedrg 243 "dictionary generator" -9FG acedrg_database 11 "data source" -9FG rdkit 2017.03.2 "Chemoinformatics tool" -9FG refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9FG acedrg 326 "dictionary generator" +9FG acedrg_database 12 "data source" +9FG rdkit 2023.03.3 "Chemoinformatics tool" +9FG servalcat 0.4.120 'optimization tool' diff --git a/9/9HY.cif b/9/9HY.cif index 14ffe9bca..96868c563 100644 --- a/9/9HY.cif +++ b/9/9HY.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,152 +7,219 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -9HY 9HY N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylacetamide NON-POLYMER 60 36 . -# +9HY 9HY "N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylacetamide" NON-POLYMER 60 36 . + data_comp_9HY -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9HY C26 C CH3 0 -30.245 -38.189 40.650 -9HY C25 C C 0 -31.442 -37.439 40.128 -9HY C27 C CH3 0 -33.572 -37.405 38.916 -9HY N4 N NSP 0 -36.186 -43.819 42.986 -9HY C24 C CH3 0 -32.105 -43.825 38.373 -9HY C22 C CR16 0 -34.022 -39.977 41.045 -9HY C21 C CR16 0 -34.773 -40.841 41.794 -9HY N3 N N 0 -32.416 -38.141 39.446 -9HY C23 C CSP 0 -35.522 -43.118 42.363 -9HY C20 C CR6 0 -34.724 -42.222 41.565 -9HY C1 C CR16 0 -27.648 -41.017 35.060 -9HY C2 C CR6 0 -28.930 -41.472 35.358 -9HY C7 C CH2 0 -29.320 -42.659 33.301 -9HY C6 C CR16 0 -26.805 -40.568 36.071 -9HY C5 C CR16 0 -27.237 -40.566 37.374 -9HY C4 C CR16 0 -28.516 -41.019 37.687 -9HY C3 C CR6 0 -29.363 -41.463 36.692 -9HY C8 C CH2 0 -30.451 -43.429 32.671 -9HY C9 C CR6 0 -30.203 -45.685 33.650 -9HY C10 C CR6 0 -31.946 -46.580 35.158 -9HY C11 C CR16 0 -32.664 -45.351 34.975 -9HY C12 C CR16 0 -32.154 -44.388 34.185 -9HY C13 C CR6 0 -31.488 -41.432 37.972 -9HY O2 O O2 0 -29.826 -41.935 34.427 -9HY O1 O O2 0 -30.655 -41.918 36.958 -9HY N1 N NR6 0 -30.957 -44.522 33.528 -9HY C14 C CR6 0 -32.237 -42.356 38.708 -9HY N2 N NR6 0 -30.748 -46.651 34.467 -9HY C15 C CR66 0 -33.108 -41.860 39.765 -9HY C19 C CR16 0 -33.906 -42.718 40.568 -9HY O5 O O 0 -31.535 -36.230 40.307 -9HY C16 C CR66 0 -33.169 -40.454 40.011 -9HY C17 C CR6 0 -32.376 -39.563 39.218 -9HY C18 C CR16 0 -31.567 -40.061 38.219 -9HY O4 O O 0 -32.305 -47.531 35.853 -9HY O3 O O 0 -29.131 -45.856 33.087 -9HY H1 H H 0 -30.536 -38.891 41.255 -9HY H2 H H 0 -29.663 -37.576 41.127 -9HY H3 H H 0 -29.757 -38.582 39.908 -9HY H4 H H 0 -34.176 -38.017 38.464 -9HY H5 H H 0 -33.268 -36.732 38.288 -9HY H6 H H 0 -34.043 -36.973 39.646 -9HY H7 H H 0 -32.687 -44.363 38.918 -9HY H8 H H 0 -31.186 -44.109 38.518 -9HY H9 H H 0 -32.334 -43.964 37.440 -9HY H10 H H 0 -34.075 -39.054 41.222 -9HY H11 H H 0 -35.331 -40.499 42.475 -9HY H12 H H 0 -27.345 -41.016 34.168 -9HY H13 H H 0 -28.938 -42.030 32.639 -9HY H14 H H 0 -28.606 -43.284 33.585 -9HY H15 H H 0 -25.937 -40.265 35.859 -9HY H16 H H 0 -26.668 -40.261 38.061 -9HY H17 H H 0 -28.805 -41.012 38.583 -9HY H18 H H 0 -30.144 -43.806 31.817 -9HY H19 H H 0 -31.185 -42.807 32.471 -9HY H20 H H 0 -33.483 -45.219 35.408 -9HY H21 H H 0 -32.637 -43.596 34.081 -9HY H22 H H 0 -30.274 -47.399 34.554 -9HY H23 H H 0 -33.885 -43.645 40.429 -9HY H24 H H 0 -31.048 -39.461 37.710 +9HY C26 C1 C CH3 0 -30.163 -37.997 40.749 +9HY C25 C2 C C 0 -31.275 -37.271 40.049 +9HY C27 C3 C CH3 0 -33.591 -37.202 39.326 +9HY N4 N1 N NSP 0 -36.311 -43.788 42.853 +9HY C24 C4 C CH3 0 -32.165 -43.681 38.415 +9HY C22 C5 C CR16 0 -34.117 -39.892 41.090 +9HY C21 C6 C CR16 0 -34.890 -40.770 41.788 +9HY N3 N2 N NH0 0 -32.368 -37.995 39.569 +9HY C23 C7 C CSP 0 -35.656 -43.065 42.257 +9HY C20 C8 C CR6 0 -34.829 -42.150 41.508 +9HY C1 C9 C CR16 0 -27.568 -41.288 35.081 +9HY C2 C10 C CR6 0 -28.857 -41.669 35.456 +9HY C7 C11 C CH2 0 -29.557 -42.671 33.311 +9HY C6 C12 C CR16 0 -26.727 -40.646 35.978 +9HY C5 C13 C CR16 0 -27.154 -40.366 37.242 +9HY C4 C14 C CR16 0 -28.428 -40.731 37.639 +9HY C3 C15 C CR6 0 -29.290 -41.328 36.738 +9HY C8 C16 C CH2 0 -30.777 -43.413 32.814 +9HY C9 C17 C CR6 0 -30.353 -45.795 33.335 +9HY C10 C18 C CR6 0 -31.727 -46.941 35.032 +9HY C11 C19 C CR16 0 -32.437 -45.708 35.210 +9HY C12 C20 C CR16 0 -32.104 -44.640 34.497 +9HY C13 C21 C CR6 0 -31.479 -41.282 38.052 +9HY O2 O1 O O 0 -29.801 -42.297 34.678 +9HY O1 O2 O O 0 -30.577 -41.758 37.091 +9HY N1 N3 N NH0 0 -31.092 -44.638 33.579 +9HY C14 C22 C CR6 0 -32.259 -42.210 38.744 +9HY N2 N4 N NH1 0 -30.719 -46.884 34.089 +9HY C15 C23 C CR66 0 -33.162 -41.722 39.779 +9HY C19 C24 C CR16 0 -33.996 -42.615 40.522 +9HY O5 O3 O O 0 -31.240 -36.051 39.993 +9HY C16 C25 C CR66 0 -33.224 -40.320 40.069 +9HY C17 C26 C CR6 0 -32.408 -39.416 39.304 +9HY C18 C27 C CR16 0 -31.505 -39.938 38.386 +9HY O4 O4 O O 0 -31.944 -47.995 35.633 +9HY O3 O5 O O 0 -29.441 -45.856 32.524 +9HY H1 H1 H H 0 -30.533 -38.645 41.366 +9HY H2 H2 H H 0 -29.621 -37.363 41.243 +9HY H3 H3 H H 0 -29.606 -38.447 40.096 +9HY H4 H4 H H 0 -34.317 -37.783 39.038 +9HY H5 H5 H H 0 -33.425 -36.546 38.627 +9HY H6 H6 H H 0 -33.853 -36.744 40.143 +9HY H7 H7 H H 0 -31.945 -44.183 39.216 +9HY H8 H8 H H 0 -31.481 -43.843 37.752 +9HY H9 H9 H H 0 -33.016 -43.993 38.069 +9HY H10 H10 H H 0 -34.178 -38.962 41.311 +9HY H11 H11 H H 0 -35.469 -40.449 42.462 +9HY H12 H12 H H 0 -27.255 -41.473 34.213 +9HY H13 H13 H H 0 -29.398 -41.863 32.765 +9HY H14 H14 H H 0 -28.759 -43.251 33.257 +9HY H15 H15 H H 0 -25.856 -40.403 35.709 +9HY H16 H16 H H 0 -26.580 -39.929 37.851 +9HY H17 H17 H H 0 -28.720 -40.530 38.510 +9HY H18 H18 H H 0 -30.638 -43.653 31.876 +9HY H19 H19 H H 0 -31.544 -42.806 32.845 +9HY H20 H20 H H 0 -33.138 -45.658 35.833 +9HY H21 H21 H H 0 -32.583 -43.849 34.636 +9HY H22 H22 H H 0 -30.263 -47.614 33.950 +9HY H23 H23 H H 0 -33.960 -43.543 40.355 +9HY H24 H24 H H 0 -30.983 -39.334 37.886 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9HY C26 C(CNO)(H)3 +9HY C25 C(NC[6a]C)(CH3)(O) +9HY C27 C(NC[6a]C)(H)3 +9HY N4 N(CC[6a]) +9HY C24 C(C[6a]C[6a,6a]C[6a])(H)3 +9HY C22 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|N<3>,3|C<3>} +9HY C21 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +9HY N3 N(C[6a]C[6a,6a]C[6a])(CH3)(CCO) +9HY C23 C(C[6a]C[6a]2)(N) +9HY C20 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CN){1|H<1>,2|C<3>} +9HY C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +9HY C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,2|H<1>} +9HY C7 C(CN[6a]HH)(OC[6a])(H)2 +9HY C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +9HY C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +9HY C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +9HY C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC[6a]){1|C<3>,2|H<1>} +9HY C8 C(N[6a]C[6a]2)(CHHO)(H)2 +9HY C9 C[6a](N[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|O<1>} +9HY C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +9HY C11 C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +9HY C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(H){1|N<3>,2|O<1>} +9HY C13 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(OC[6a]){1|N<3>,2|C<3>} +9HY O2 O(C[6a]C[6a]2)(CCHH) +9HY O1 O(C[6a]C[6a]2)2 +9HY N1 N[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CCHH){1|C<3>,2|H<1>} +9HY C14 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CH3){2|H<1>,3|C<3>} +9HY N2 N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +9HY C15 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){1|C<2>,1|H<1>,1|N<3>,1|O<2>,2|C<3>} +9HY C19 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,3|C<3>} +9HY O5 O(CCN) +9HY C16 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]N){1|C<4>,2|C<3>,3|H<1>} +9HY C17 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NCC){1|H<1>,1|O<2>,3|C<3>} +9HY C18 C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]O)(H){1|C<4>,2|C<3>} +9HY O4 O(C[6a]C[6a]N[6a]) +9HY O3 O(C[6a]N[6a]2) +9HY H1 H(CCHH) +9HY H2 H(CCHH) +9HY H3 H(CCHH) +9HY H4 H(CHHN) +9HY H5 H(CHHN) +9HY H6 H(CHHN) +9HY H7 H(CC[6a]HH) +9HY H8 H(CC[6a]HH) +9HY H9 H(CC[6a]HH) +9HY H10 H(C[6a]C[6a,6a]C[6a]) +9HY H11 H(C[6a]C[6a]2) +9HY H12 H(C[6a]C[6a]2) +9HY H13 H(CCHO) +9HY H14 H(CCHO) +9HY H15 H(C[6a]C[6a]2) +9HY H16 H(C[6a]C[6a]2) +9HY H17 H(C[6a]C[6a]2) +9HY H18 H(CN[6a]CH) +9HY H19 H(CN[6a]CH) +9HY H20 H(C[6a]C[6a]2) +9HY H21 H(C[6a]C[6a]N[6a]) +9HY H22 H(N[6a]C[6a]2) +9HY H23 H(C[6a]C[6a,6a]C[6a]) +9HY H24 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9HY C9 O3 DOUBLE n 1.222 0.0104 1.222 0.0104 -9HY C7 C8 SINGLE n 1.504 0.0170 1.504 0.0170 -9HY C8 N1 SINGLE n 1.471 0.0138 1.471 0.0138 -9HY C9 N1 SINGLE y 1.383 0.0100 1.383 0.0100 -9HY C9 N2 SINGLE y 1.373 0.0104 1.373 0.0104 -9HY C7 O2 SINGLE n 1.427 0.0103 1.427 0.0103 -9HY C12 N1 SINGLE y 1.367 0.0110 1.367 0.0110 -9HY C10 N2 SINGLE y 1.381 0.0100 1.381 0.0100 -9HY C11 C12 DOUBLE y 1.343 0.0119 1.343 0.0119 -9HY C2 O2 SINGLE n 1.367 0.0100 1.367 0.0100 -9HY C10 C11 SINGLE y 1.434 0.0100 1.434 0.0100 -9HY C10 O4 DOUBLE n 1.231 0.0100 1.231 0.0100 -9HY C1 C2 DOUBLE y 1.386 0.0100 1.386 0.0100 -9HY C1 C6 SINGLE y 1.390 0.0100 1.390 0.0100 -9HY C2 C3 SINGLE y 1.392 0.0100 1.392 0.0100 -9HY C6 C5 DOUBLE y 1.373 0.0107 1.373 0.0107 -9HY C3 O1 SINGLE n 1.389 0.0100 1.389 0.0100 -9HY C4 C3 DOUBLE y 1.372 0.0100 1.372 0.0100 -9HY C13 O1 SINGLE n 1.388 0.0129 1.388 0.0129 -9HY C5 C4 SINGLE y 1.390 0.0100 1.390 0.0100 -9HY C13 C18 SINGLE y 1.387 0.0131 1.387 0.0131 -9HY C13 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 -9HY C17 C18 DOUBLE y 1.374 0.0138 1.374 0.0138 -9HY C24 C14 SINGLE n 1.504 0.0124 1.504 0.0124 -9HY C27 N3 SINGLE n 1.466 0.0100 1.466 0.0100 -9HY C14 C15 SINGLE y 1.429 0.0140 1.429 0.0140 -9HY N3 C17 SINGLE n 1.436 0.0106 1.436 0.0106 -9HY C16 C17 SINGLE y 1.424 0.0115 1.424 0.0115 -9HY C25 N3 SINGLE n 1.352 0.0199 1.352 0.0199 -9HY C25 O5 DOUBLE n 1.223 0.0143 1.223 0.0143 -9HY C26 C25 SINGLE n 1.500 0.0130 1.500 0.0130 -9HY C15 C16 SINGLE y 1.419 0.0100 1.419 0.0100 -9HY C15 C19 DOUBLE y 1.410 0.0105 1.410 0.0105 -9HY C22 C16 DOUBLE y 1.417 0.0100 1.417 0.0100 -9HY C20 C19 SINGLE y 1.378 0.0100 1.378 0.0100 -9HY C22 C21 SINGLE y 1.366 0.0125 1.366 0.0125 -9HY C21 C20 DOUBLE y 1.399 0.0124 1.399 0.0124 -9HY C23 C20 SINGLE n 1.440 0.0102 1.440 0.0102 -9HY N4 C23 TRIPLE n 1.149 0.0200 1.149 0.0200 -9HY C26 H1 SINGLE n 1.089 0.0100 0.971 0.0140 -9HY C26 H2 SINGLE n 1.089 0.0100 0.971 0.0140 -9HY C26 H3 SINGLE n 1.089 0.0100 0.971 0.0140 -9HY C27 H4 SINGLE n 1.089 0.0100 0.970 0.0149 -9HY C27 H5 SINGLE n 1.089 0.0100 0.970 0.0149 -9HY C27 H6 SINGLE n 1.089 0.0100 0.970 0.0149 -9HY C24 H7 SINGLE n 1.089 0.0100 0.973 0.0200 -9HY C24 H8 SINGLE n 1.089 0.0100 0.973 0.0200 -9HY C24 H9 SINGLE n 1.089 0.0100 0.973 0.0200 -9HY C22 H10 SINGLE n 1.082 0.0130 0.943 0.0175 -9HY C21 H11 SINGLE n 1.082 0.0130 0.945 0.0184 -9HY C1 H12 SINGLE n 1.082 0.0130 0.942 0.0174 -9HY C7 H13 SINGLE n 1.089 0.0100 0.990 0.0100 -9HY C7 H14 SINGLE n 1.089 0.0100 0.990 0.0100 -9HY C6 H15 SINGLE n 1.082 0.0130 0.943 0.0183 -9HY C5 H16 SINGLE n 1.082 0.0130 0.943 0.0183 -9HY C4 H17 SINGLE n 1.082 0.0130 0.942 0.0174 -9HY C8 H18 SINGLE n 1.089 0.0100 0.983 0.0100 -9HY C8 H19 SINGLE n 1.089 0.0100 0.983 0.0100 -9HY C11 H20 SINGLE n 1.082 0.0130 0.935 0.0100 -9HY C12 H21 SINGLE n 1.082 0.0130 0.933 0.0100 -9HY N2 H22 SINGLE n 1.016 0.0100 0.889 0.0200 -9HY C19 H23 SINGLE n 1.082 0.0130 0.945 0.0200 -9HY C18 H24 SINGLE n 1.082 0.0130 0.943 0.0168 +9HY C9 O3 DOUBLE n 1.221 0.0110 1.221 0.0110 +9HY C7 C8 SINGLE n 1.508 0.0133 1.508 0.0133 +9HY C8 N1 SINGLE n 1.472 0.0100 1.472 0.0100 +9HY C9 N1 SINGLE y 1.381 0.0163 1.381 0.0163 +9HY C9 N2 SINGLE y 1.375 0.0100 1.375 0.0100 +9HY C7 O2 SINGLE n 1.431 0.0120 1.431 0.0120 +9HY C12 N1 SINGLE y 1.364 0.0100 1.364 0.0100 +9HY C10 N2 SINGLE y 1.382 0.0100 1.382 0.0100 +9HY C11 C12 DOUBLE y 1.327 0.0100 1.327 0.0100 +9HY C2 O2 SINGLE n 1.366 0.0103 1.366 0.0103 +9HY C10 C11 SINGLE y 1.435 0.0100 1.435 0.0100 +9HY C10 O4 DOUBLE n 1.233 0.0100 1.233 0.0100 +9HY C1 C2 DOUBLE y 1.386 0.0102 1.386 0.0102 +9HY C1 C6 SINGLE y 1.389 0.0128 1.389 0.0128 +9HY C2 C3 SINGLE y 1.391 0.0100 1.391 0.0100 +9HY C6 C5 DOUBLE y 1.371 0.0139 1.371 0.0139 +9HY C3 O1 SINGLE n 1.394 0.0100 1.394 0.0100 +9HY C4 C3 DOUBLE y 1.373 0.0138 1.373 0.0138 +9HY C13 O1 SINGLE n 1.392 0.0100 1.392 0.0100 +9HY C5 C4 SINGLE y 1.389 0.0128 1.389 0.0128 +9HY C13 C18 SINGLE y 1.384 0.0100 1.384 0.0100 +9HY C13 C14 DOUBLE y 1.393 0.0100 1.393 0.0100 +9HY C17 C18 DOUBLE y 1.388 0.0141 1.388 0.0141 +9HY C24 C14 SINGLE n 1.504 0.0100 1.504 0.0100 +9HY C27 N3 SINGLE n 1.466 0.0110 1.466 0.0110 +9HY C14 C15 SINGLE y 1.443 0.0140 1.443 0.0140 +9HY N3 C17 SINGLE n 1.431 0.0100 1.431 0.0100 +9HY C16 C17 SINGLE y 1.425 0.0100 1.425 0.0100 +9HY C25 N3 SINGLE n 1.335 0.0200 1.335 0.0200 +9HY C25 O5 DOUBLE n 1.216 0.0149 1.216 0.0149 +9HY C26 C25 SINGLE n 1.496 0.0114 1.496 0.0114 +9HY C15 C16 SINGLE y 1.426 0.0100 1.426 0.0100 +9HY C15 C19 DOUBLE y 1.420 0.0134 1.420 0.0134 +9HY C22 C16 DOUBLE y 1.414 0.0107 1.414 0.0107 +9HY C20 C19 SINGLE y 1.374 0.0100 1.374 0.0100 +9HY C22 C21 SINGLE y 1.364 0.0100 1.364 0.0100 +9HY C21 C20 DOUBLE y 1.414 0.0100 1.414 0.0100 +9HY C23 C20 SINGLE n 1.443 0.0100 1.443 0.0100 +9HY N4 C23 TRIPLE n 1.143 0.0104 1.143 0.0104 +9HY C26 H1 SINGLE n 1.092 0.0100 0.969 0.0173 +9HY C26 H2 SINGLE n 1.092 0.0100 0.969 0.0173 +9HY C26 H3 SINGLE n 1.092 0.0100 0.969 0.0173 +9HY C27 H4 SINGLE n 1.092 0.0100 0.973 0.0155 +9HY C27 H5 SINGLE n 1.092 0.0100 0.973 0.0155 +9HY C27 H6 SINGLE n 1.092 0.0100 0.973 0.0155 +9HY C24 H7 SINGLE n 1.092 0.0100 0.970 0.0185 +9HY C24 H8 SINGLE n 1.092 0.0100 0.970 0.0185 +9HY C24 H9 SINGLE n 1.092 0.0100 0.970 0.0185 +9HY C22 H10 SINGLE n 1.085 0.0150 0.960 0.0100 +9HY C21 H11 SINGLE n 1.085 0.0150 0.944 0.0182 +9HY C1 H12 SINGLE n 1.085 0.0150 0.943 0.0190 +9HY C7 H13 SINGLE n 1.092 0.0100 0.988 0.0100 +9HY C7 H14 SINGLE n 1.092 0.0100 0.988 0.0100 +9HY C6 H15 SINGLE n 1.085 0.0150 0.944 0.0200 +9HY C5 H16 SINGLE n 1.085 0.0150 0.944 0.0200 +9HY C4 H17 SINGLE n 1.085 0.0150 0.943 0.0190 +9HY C8 H18 SINGLE n 1.092 0.0100 0.978 0.0135 +9HY C8 H19 SINGLE n 1.092 0.0100 0.978 0.0135 +9HY C11 H20 SINGLE n 1.085 0.0150 0.939 0.0100 +9HY C12 H21 SINGLE n 1.085 0.0150 0.934 0.0100 +9HY N2 H22 SINGLE n 1.013 0.0120 0.872 0.0200 +9HY C19 H23 SINGLE n 1.085 0.0150 0.945 0.0100 +9HY C18 H24 SINGLE n 1.085 0.0150 0.943 0.0186 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -161,111 +227,112 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9HY C25 C26 H1 109.488 1.50 -9HY C25 C26 H2 109.488 1.50 -9HY C25 C26 H3 109.488 1.50 -9HY H1 C26 H2 109.365 1.50 -9HY H1 C26 H3 109.365 1.50 -9HY H2 C26 H3 109.365 1.50 -9HY N3 C25 O5 121.450 1.50 -9HY N3 C25 C26 117.251 1.50 -9HY O5 C25 C26 121.298 1.50 -9HY N3 C27 H4 109.527 1.50 -9HY N3 C27 H5 109.527 1.50 -9HY N3 C27 H6 109.527 1.50 -9HY H4 C27 H5 109.352 1.56 -9HY H4 C27 H6 109.352 1.56 -9HY H5 C27 H6 109.352 1.56 -9HY C14 C24 H7 109.749 1.50 -9HY C14 C24 H8 109.749 1.50 -9HY C14 C24 H9 109.749 1.50 -9HY H7 C24 H8 109.180 1.50 -9HY H7 C24 H9 109.180 1.50 -9HY H8 C24 H9 109.180 1.50 -9HY C16 C22 C21 120.853 1.50 -9HY C16 C22 H10 119.570 1.50 -9HY C21 C22 H10 119.572 1.50 -9HY C22 C21 C20 120.997 1.50 -9HY C22 C21 H11 119.328 1.50 -9HY C20 C21 H11 119.676 1.50 -9HY C27 N3 C17 118.010 1.70 -9HY C27 N3 C25 118.768 1.64 -9HY C17 N3 C25 123.222 1.50 -9HY C20 C23 N4 177.968 1.50 -9HY C19 C20 C21 119.052 1.50 -9HY C19 C20 C23 120.448 1.50 -9HY C21 C20 C23 120.500 1.50 -9HY C2 C1 C6 120.251 1.50 -9HY C2 C1 H12 119.730 1.50 -9HY C6 C1 H12 120.019 1.50 -9HY O2 C2 C1 124.866 1.50 -9HY O2 C2 C3 116.316 2.33 -9HY C1 C2 C3 118.818 1.50 -9HY C8 C7 O2 107.560 1.73 -9HY C8 C7 H13 109.619 1.50 -9HY C8 C7 H14 109.619 1.50 -9HY O2 C7 H13 109.991 1.50 -9HY O2 C7 H14 109.991 1.50 -9HY H13 C7 H14 108.319 1.50 -9HY C1 C6 C5 120.648 1.50 -9HY C1 C6 H15 119.492 1.50 -9HY C5 C6 H15 119.861 1.50 -9HY C6 C5 C4 120.648 1.50 -9HY C6 C5 H16 119.861 1.50 -9HY C4 C5 H16 119.492 1.50 -9HY C3 C4 C5 119.955 1.50 -9HY C3 C4 H17 119.953 1.50 -9HY C5 C4 H17 120.092 1.50 -9HY C2 C3 O1 117.867 2.02 -9HY C2 C3 C4 119.680 1.50 -9HY O1 C3 C4 122.453 2.43 -9HY C7 C8 N1 112.567 1.89 -9HY C7 C8 H18 109.062 1.50 -9HY C7 C8 H19 109.062 1.50 -9HY N1 C8 H18 108.980 1.50 -9HY N1 C8 H19 108.980 1.50 -9HY H18 C8 H19 107.833 1.50 -9HY O3 C9 N1 122.932 1.50 -9HY O3 C9 N2 122.187 1.50 -9HY N1 C9 N2 114.881 1.50 -9HY N2 C10 C11 114.483 1.50 -9HY N2 C10 O4 119.489 1.50 -9HY C11 C10 O4 126.028 1.50 -9HY C12 C11 C10 119.971 1.50 -9HY C12 C11 H20 120.072 1.50 -9HY C10 C11 H20 119.958 1.50 -9HY N1 C12 C11 122.666 1.50 -9HY N1 C12 H21 118.649 1.50 -9HY C11 C12 H21 118.685 1.50 -9HY O1 C13 C18 119.987 3.00 -9HY O1 C13 C14 118.458 1.78 -9HY C18 C13 C14 121.555 1.50 -9HY C7 O2 C2 117.255 1.53 -9HY C3 O1 C13 118.469 2.57 -9HY C8 N1 C9 118.165 1.50 -9HY C8 N1 C12 120.778 1.50 -9HY C9 N1 C12 121.057 1.50 -9HY C13 C14 C24 120.960 1.50 -9HY C13 C14 C15 119.017 1.50 -9HY C24 C14 C15 120.022 1.70 -9HY C9 N2 C10 126.946 1.50 -9HY C9 N2 H22 115.970 1.50 -9HY C10 N2 H22 117.080 1.73 -9HY C14 C15 C16 119.678 1.50 -9HY C14 C15 C19 120.966 1.50 -9HY C16 C15 C19 119.355 1.50 -9HY C15 C19 C20 120.765 1.50 -9HY C15 C19 H23 119.569 1.50 -9HY C20 C19 H23 119.665 1.50 -9HY C17 C16 C15 119.391 1.50 -9HY C17 C16 C22 121.627 1.55 -9HY C15 C16 C22 118.982 1.50 -9HY C18 C17 N3 120.435 1.50 -9HY C18 C17 C16 120.097 1.61 -9HY N3 C17 C16 119.468 2.28 -9HY C13 C18 C17 120.262 1.50 -9HY C13 C18 H24 120.111 1.50 -9HY C17 C18 H24 119.627 1.50 +9HY C25 C26 H1 109.486 1.50 +9HY C25 C26 H2 109.486 1.50 +9HY C25 C26 H3 109.486 1.50 +9HY H1 C26 H2 109.363 2.66 +9HY H1 C26 H3 109.363 2.66 +9HY H2 C26 H3 109.363 2.66 +9HY N3 C25 O5 121.450 1.50 +9HY N3 C25 C26 117.300 1.50 +9HY O5 C25 C26 121.250 1.50 +9HY N3 C27 H4 109.705 1.75 +9HY N3 C27 H5 109.705 1.75 +9HY N3 C27 H6 109.705 1.75 +9HY H4 C27 H5 109.349 2.63 +9HY H4 C27 H6 109.349 2.63 +9HY H5 C27 H6 109.349 2.63 +9HY C14 C24 H7 109.710 1.50 +9HY C14 C24 H8 109.710 1.50 +9HY C14 C24 H9 109.710 1.50 +9HY H7 C24 H8 109.207 2.17 +9HY H7 C24 H9 109.207 2.17 +9HY H8 C24 H9 109.207 2.17 +9HY C16 C22 C21 120.715 1.50 +9HY C16 C22 H10 119.634 1.50 +9HY C21 C22 H10 119.651 1.50 +9HY C22 C21 C20 120.129 1.50 +9HY C22 C21 H11 119.686 1.50 +9HY C20 C21 H11 120.184 1.50 +9HY C27 N3 C17 117.990 2.73 +9HY C27 N3 C25 118.661 2.80 +9HY C17 N3 C25 123.349 2.56 +9HY C20 C23 N4 180.000 3.00 +9HY C19 C20 C21 120.406 1.50 +9HY C19 C20 C23 120.214 1.50 +9HY C21 C20 C23 119.379 1.50 +9HY C2 C1 C6 120.069 1.50 +9HY C2 C1 H12 119.799 1.50 +9HY C6 C1 H12 120.131 1.50 +9HY O2 C2 C1 125.009 2.84 +9HY O2 C2 C3 116.489 1.50 +9HY C1 C2 C3 118.502 1.50 +9HY C8 C7 O2 106.136 1.50 +9HY C8 C7 H13 110.465 1.50 +9HY C8 C7 H14 110.465 1.50 +9HY O2 C7 H13 109.849 1.50 +9HY O2 C7 H14 109.849 1.50 +9HY H13 C7 H14 108.657 1.50 +9HY C1 C6 C5 120.473 1.50 +9HY C1 C6 H15 119.569 1.50 +9HY C5 C6 H15 119.959 1.50 +9HY C6 C5 C4 120.473 1.50 +9HY C6 C5 H16 119.959 1.50 +9HY C4 C5 H16 119.569 1.50 +9HY C3 C4 C5 119.598 1.50 +9HY C3 C4 H17 120.153 1.50 +9HY C5 C4 H17 120.249 1.50 +9HY C2 C3 O1 117.555 3.00 +9HY C2 C3 C4 120.885 1.50 +9HY O1 C3 C4 121.560 3.00 +9HY C7 C8 N1 112.456 2.03 +9HY C7 C8 H18 109.172 1.50 +9HY C7 C8 H19 109.172 1.50 +9HY N1 C8 H18 108.972 1.50 +9HY N1 C8 H19 108.972 1.50 +9HY H18 C8 H19 107.892 1.50 +9HY O3 C9 N1 122.959 1.50 +9HY O3 C9 N2 122.243 1.50 +9HY N1 C9 N2 114.799 1.50 +9HY N2 C10 C11 114.496 1.50 +9HY N2 C10 O4 119.668 1.50 +9HY C11 C10 O4 125.836 1.50 +9HY C12 C11 C10 119.994 1.50 +9HY C12 C11 H20 120.078 1.50 +9HY C10 C11 H20 119.928 1.50 +9HY N1 C12 C11 122.741 1.50 +9HY N1 C12 H21 118.629 1.50 +9HY C11 C12 H21 118.630 1.50 +9HY O1 C13 C18 120.024 3.00 +9HY O1 C13 C14 118.584 3.00 +9HY C18 C13 C14 121.392 1.50 +9HY C7 O2 C2 117.353 2.02 +9HY C3 O1 C13 118.073 3.00 +9HY C8 N1 C9 118.246 1.50 +9HY C8 N1 C12 120.745 1.50 +9HY C9 N1 C12 121.008 1.50 +9HY C13 C14 C24 121.049 1.77 +9HY C13 C14 C15 118.849 1.50 +9HY C24 C14 C15 120.102 2.86 +9HY C9 N2 C10 126.957 1.50 +9HY C9 N2 H22 115.864 2.73 +9HY C10 N2 H22 117.183 3.00 +9HY C14 C15 C16 119.722 1.50 +9HY C14 C15 C19 121.055 1.71 +9HY C16 C15 C19 119.223 1.50 +9HY C15 C19 C20 120.771 1.50 +9HY C15 C19 H23 119.218 1.50 +9HY C20 C19 H23 120.012 1.50 +9HY C17 C16 C15 119.645 1.50 +9HY C17 C16 C22 121.599 2.12 +9HY C15 C16 C22 118.756 1.50 +9HY C18 C17 N3 120.989 1.50 +9HY C18 C17 C16 120.070 2.36 +9HY N3 C17 C16 118.941 1.50 +9HY C13 C18 C17 120.320 1.50 +9HY C13 C18 H24 119.993 1.50 +9HY C17 C18 H24 119.689 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -276,115 +343,153 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9HY sp2_sp3_19 N3 C25 C26 H1 0.000 10.0 6 -9HY const_58 C6 C1 C2 O2 180.000 10.0 2 -9HY const_81 C2 C1 C6 C5 0.000 10.0 2 -9HY const_64 O2 C2 C3 O1 0.000 10.0 2 -9HY sp2_sp2_1 C1 C2 O2 C7 180.000 5.0 2 -9HY sp3_sp3_1 O2 C7 C8 N1 180.000 10.0 3 -9HY sp3_sp3_10 C8 C7 O2 C2 180.000 10.0 3 -9HY const_73 C4 C5 C6 C1 0.000 10.0 2 -9HY const_69 C3 C4 C5 C6 0.000 10.0 2 -9HY const_67 O1 C3 C4 C5 180.000 10.0 2 -9HY sp2_sp2_3 C2 C3 O1 C13 180.000 5.0 2 -9HY sp2_sp3_2 C9 N1 C8 C7 -90.000 10.0 6 -9HY const_sp2_sp2_4 O3 C9 N1 C8 0.000 5.0 2 -9HY const_79 O3 C9 N2 C10 180.000 10.0 2 -9HY const_15 O4 C10 C11 C12 180.000 10.0 2 -9HY const_19 O4 C10 N2 C9 180.000 10.0 2 -9HY sp2_sp2_14 O5 C25 N3 C27 180.000 5.0 2 -9HY const_sp2_sp2_9 C10 C11 C12 N1 0.000 5.0 2 -9HY const_sp2_sp2_6 C11 C12 N1 C8 180.000 5.0 2 -9HY sp2_sp2_5 C18 C13 O1 C3 180.000 5.0 2 -9HY const_88 O1 C13 C14 C24 0.000 10.0 2 -9HY const_23 O1 C13 C18 C17 180.000 10.0 2 -9HY const_39 C24 C14 C15 C16 180.000 10.0 2 -9HY const_47 C14 C15 C19 C20 180.000 10.0 2 -9HY const_33 C14 C15 C16 C17 0.000 10.0 2 -9HY sp2_sp3_16 C25 N3 C27 H4 180.000 10.0 6 -9HY const_30 C15 C16 C17 N3 180.000 10.0 2 -9HY const_27 N3 C17 C18 C13 180.000 10.0 2 -9HY sp2_sp3_7 C13 C14 C24 H7 150.000 10.0 6 -9HY const_43 C17 C16 C22 C21 180.000 10.0 2 -9HY const_89 C20 C21 C22 C16 0.000 10.0 2 -9HY const_55 C23 C20 C21 C22 180.000 10.0 2 -9HY sp2_sp2_8 C18 C17 N3 C27 0.000 5.0 2 -9HY other_tor_1 N4 C23 C20 C19 90.000 10.0 1 -9HY const_50 C15 C19 C20 C23 180.000 10.0 2 +9HY sp2_sp3_1 N3 C25 C26 H1 0.000 20.0 6 +9HY const_0 C6 C1 C2 O2 180.000 0.0 1 +9HY const_1 C2 C1 C6 C5 0.000 0.0 1 +9HY const_2 O2 C2 C3 O1 0.000 0.0 1 +9HY sp2_sp2_1 C1 C2 O2 C7 180.000 5.0 2 +9HY sp3_sp3_1 O2 C7 C8 N1 180.000 10.0 3 +9HY sp2_sp3_2 C8 C7 O2 C2 180.000 20.0 3 +9HY const_3 C4 C5 C6 C1 0.000 0.0 1 +9HY const_4 C3 C4 C5 C6 0.000 0.0 1 +9HY const_5 O1 C3 C4 C5 180.000 0.0 1 +9HY sp2_sp2_2 C2 C3 O1 C13 180.000 5.0 2 +9HY sp2_sp3_3 C9 N1 C8 C7 -90.000 20.0 6 +9HY const_6 O3 C9 N1 C8 0.000 0.0 1 +9HY const_7 O3 C9 N2 C10 180.000 0.0 1 +9HY const_8 O4 C10 C11 C12 180.000 0.0 1 +9HY const_9 O4 C10 N2 C9 180.000 0.0 1 +9HY sp2_sp2_3 O5 C25 N3 C27 180.000 5.0 2 +9HY const_10 C10 C11 C12 N1 0.000 0.0 1 +9HY const_11 C11 C12 N1 C8 180.000 0.0 1 +9HY sp2_sp2_4 C18 C13 O1 C3 180.000 5.0 2 +9HY const_12 O1 C13 C14 C24 0.000 0.0 1 +9HY const_13 O1 C13 C18 C17 180.000 0.0 1 +9HY const_14 C24 C14 C15 C16 180.000 0.0 1 +9HY const_15 C14 C15 C19 C20 180.000 0.0 1 +9HY const_16 C14 C15 C16 C17 0.000 0.0 1 +9HY sp2_sp3_4 C25 N3 C27 H4 180.000 20.0 6 +9HY const_17 C15 C16 C17 N3 180.000 0.0 1 +9HY const_18 N3 C17 C18 C13 180.000 0.0 1 +9HY sp2_sp3_5 C13 C14 C24 H7 150.000 20.0 6 +9HY const_19 C17 C16 C22 C21 180.000 0.0 1 +9HY const_20 C20 C21 C22 C16 0.000 0.0 1 +9HY const_21 C23 C20 C21 C22 180.000 0.0 1 +9HY sp2_sp2_5 C18 C17 N3 C27 0.000 5.0 2 +9HY const_22 C15 C19 C20 C23 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -9HY plan-1 C13 0.020 -9HY plan-1 C14 0.020 -9HY plan-1 C15 0.020 -9HY plan-1 C16 0.020 -9HY plan-1 C17 0.020 -9HY plan-1 C18 0.020 -9HY plan-1 C19 0.020 -9HY plan-1 C20 0.020 -9HY plan-1 C21 0.020 -9HY plan-1 C22 0.020 -9HY plan-1 C23 0.020 -9HY plan-1 C24 0.020 -9HY plan-1 H10 0.020 -9HY plan-1 H11 0.020 -9HY plan-1 H23 0.020 -9HY plan-1 H24 0.020 -9HY plan-1 N3 0.020 -9HY plan-1 O1 0.020 -9HY plan-2 C1 0.020 -9HY plan-2 C2 0.020 -9HY plan-2 C3 0.020 -9HY plan-2 C4 0.020 -9HY plan-2 C5 0.020 -9HY plan-2 C6 0.020 -9HY plan-2 H12 0.020 -9HY plan-2 H15 0.020 -9HY plan-2 H16 0.020 -9HY plan-2 H17 0.020 -9HY plan-2 O1 0.020 -9HY plan-2 O2 0.020 -9HY plan-3 C10 0.020 -9HY plan-3 C11 0.020 -9HY plan-3 C12 0.020 -9HY plan-3 C8 0.020 -9HY plan-3 C9 0.020 -9HY plan-3 H20 0.020 -9HY plan-3 H21 0.020 -9HY plan-3 H22 0.020 -9HY plan-3 N1 0.020 -9HY plan-3 N2 0.020 -9HY plan-3 O3 0.020 -9HY plan-3 O4 0.020 -9HY plan-4 C25 0.020 -9HY plan-4 C26 0.020 -9HY plan-4 N3 0.020 -9HY plan-4 O5 0.020 -9HY plan-5 C17 0.020 -9HY plan-5 C25 0.020 -9HY plan-5 C27 0.020 -9HY plan-5 N3 0.020 +9HY plan-1 C1 0.020 +9HY plan-1 C2 0.020 +9HY plan-1 C3 0.020 +9HY plan-1 C4 0.020 +9HY plan-1 C5 0.020 +9HY plan-1 C6 0.020 +9HY plan-1 H12 0.020 +9HY plan-1 H15 0.020 +9HY plan-1 H16 0.020 +9HY plan-1 H17 0.020 +9HY plan-1 O1 0.020 +9HY plan-1 O2 0.020 +9HY plan-2 C10 0.020 +9HY plan-2 C11 0.020 +9HY plan-2 C12 0.020 +9HY plan-2 C8 0.020 +9HY plan-2 C9 0.020 +9HY plan-2 H20 0.020 +9HY plan-2 H21 0.020 +9HY plan-2 H22 0.020 +9HY plan-2 N1 0.020 +9HY plan-2 N2 0.020 +9HY plan-2 O3 0.020 +9HY plan-2 O4 0.020 +9HY plan-3 C13 0.020 +9HY plan-3 C14 0.020 +9HY plan-3 C15 0.020 +9HY plan-3 C16 0.020 +9HY plan-3 C17 0.020 +9HY plan-3 C18 0.020 +9HY plan-3 C19 0.020 +9HY plan-3 C22 0.020 +9HY plan-3 C24 0.020 +9HY plan-3 H24 0.020 +9HY plan-3 N3 0.020 +9HY plan-3 O1 0.020 +9HY plan-4 C14 0.020 +9HY plan-4 C15 0.020 +9HY plan-4 C16 0.020 +9HY plan-4 C17 0.020 +9HY plan-4 C19 0.020 +9HY plan-4 C20 0.020 +9HY plan-4 C21 0.020 +9HY plan-4 C22 0.020 +9HY plan-4 C23 0.020 +9HY plan-4 H10 0.020 +9HY plan-4 H11 0.020 +9HY plan-4 H23 0.020 +9HY plan-5 C25 0.020 +9HY plan-5 C26 0.020 +9HY plan-5 N3 0.020 +9HY plan-5 O5 0.020 +9HY plan-6 C17 0.020 +9HY plan-6 C25 0.020 +9HY plan-6 C27 0.020 +9HY plan-6 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9HY ring-1 C1 YES +9HY ring-1 C2 YES +9HY ring-1 C6 YES +9HY ring-1 C5 YES +9HY ring-1 C4 YES +9HY ring-1 C3 YES +9HY ring-2 C9 YES +9HY ring-2 C10 YES +9HY ring-2 C11 YES +9HY ring-2 C12 YES +9HY ring-2 N1 YES +9HY ring-2 N2 YES +9HY ring-3 C13 YES +9HY ring-3 C14 YES +9HY ring-3 C15 YES +9HY ring-3 C16 YES +9HY ring-3 C17 YES +9HY ring-3 C18 YES +9HY ring-4 C22 YES +9HY ring-4 C21 YES +9HY ring-4 C20 YES +9HY ring-4 C15 YES +9HY ring-4 C19 YES +9HY ring-4 C16 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -9HY SMILES ACDLabs 12.01 CC(=O)N(C)c1c4ccc(C#N)cc4c(C)c(c1)Oc2c(cccc2)OCCN3C(NC(C=C3)=O)=O -9HY InChI InChI 1.03 InChI=1S/C27H24N4O5/c1-17-21-14-19(16-28)8-9-20(21)22(30(3)18(2)32)15-25(17)36-24-7-5-4-6-23(24)35-13-12-31-11-10-26(33)29-27(31)34/h4-11,14-15H,12-13H2,1-3H3,(H,29,33,34) -9HY InChIKey InChI 1.03 BUPXJFBLNQOLSS-UHFFFAOYSA-N -9HY SMILES_CANONICAL CACTVS 3.385 CN(C(C)=O)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N -9HY SMILES CACTVS 3.385 CN(C(C)=O)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N -9HY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)N(C)C(=O)C)C#N -9HY SMILES "OpenEye OEToolkits" 2.0.6 Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)N(C)C(=O)C)C#N +9HY SMILES ACDLabs 12.01 "CC(=O)N(C)c1c4ccc(C#N)cc4c(C)c(c1)Oc2c(cccc2)OCCN3C(NC(C=C3)=O)=O" +9HY InChI InChI 1.03 "InChI=1S/C27H24N4O5/c1-17-21-14-19(16-28)8-9-20(21)22(30(3)18(2)32)15-25(17)36-24-7-5-4-6-23(24)35-13-12-31-11-10-26(33)29-27(31)34/h4-11,14-15H,12-13H2,1-3H3,(H,29,33,34)" +9HY InChIKey InChI 1.03 BUPXJFBLNQOLSS-UHFFFAOYSA-N +9HY SMILES_CANONICAL CACTVS 3.385 "CN(C(C)=O)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N" +9HY SMILES CACTVS 3.385 "CN(C(C)=O)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N" +9HY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)N(C)C(=O)C)C#N" +9HY SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)N(C)C(=O)C)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -9HY acedrg 243 "dictionary generator" -9HY acedrg_database 11 "data source" -9HY rdkit 2017.03.2 "Chemoinformatics tool" -9HY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9HY acedrg 326 "dictionary generator" +9HY acedrg_database 12 "data source" +9HY rdkit 2023.03.3 "Chemoinformatics tool" +9HY servalcat 0.4.120 'optimization tool' diff --git a/9/9J1.cif b/9/9J1.cif index 04fed6d6c..f516ae73e 100644 --- a/9/9J1.cif +++ b/9/9J1.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,158 +7,228 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -9J1 9J1 N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylpropanamide NON-POLYMER 63 37 . -# +9J1 9J1 "N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylpropanamide" NON-POLYMER 63 37 . + data_comp_9J1 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9J1 N1 N NR6 0 844.896 -33.548 141.424 -9J1 C2 C CR6 0 846.799 -30.311 143.272 -9J1 N2 N NR6 0 845.294 -35.787 141.957 -9J1 N3 N N 0 843.114 -27.095 147.192 -9J1 C4 C CR16 0 847.167 -30.013 145.633 -9J1 N4 N NSP 0 839.500 -32.808 150.820 -9J1 C6 C CR16 0 848.918 -29.484 144.083 -9J1 C7 C CH2 0 846.402 -31.572 141.268 -9J1 C9 C CR6 0 845.673 -34.685 141.224 -9J1 C1 C CR16 0 848.092 -29.857 143.028 -9J1 C3 C CR6 0 846.338 -30.381 144.593 -9J1 C5 C CR16 0 848.458 -29.560 145.375 -9J1 O1 O O2 0 845.035 -30.837 144.794 -9J1 O2 O O2 0 845.920 -30.701 142.296 -9J1 C8 C CH2 0 845.229 -32.314 140.680 -9J1 C10 C CR6 0 844.240 -35.874 142.850 -9J1 C11 C CR16 0 843.488 -34.660 142.998 -9J1 C12 C CR16 0 843.836 -33.566 142.296 -9J1 C13 C CR6 0 844.173 -30.381 145.795 -9J1 C14 C CR6 0 843.446 -31.314 146.547 -9J1 C15 C CR66 0 842.557 -30.824 147.582 -9J1 C16 C CR66 0 842.442 -29.418 147.799 -9J1 C17 C CR6 0 843.207 -28.518 146.991 -9J1 C18 C CR16 0 844.046 -29.008 146.013 -9J1 C19 C CR16 0 841.789 -31.700 148.393 -9J1 C20 C CR6 0 840.943 -31.218 149.374 -9J1 C21 C CR16 0 840.840 -29.834 149.576 -9J1 C22 C CR16 0 841.563 -28.955 148.817 -9J1 O3 O O 0 846.630 -34.721 140.462 -9J1 O4 O O 0 844.022 -36.935 143.434 -9J1 C23 C CSP 0 840.176 -32.129 150.182 -9J1 C24 C CH3 0 843.592 -32.798 146.293 -9J1 C25 C C 0 844.007 -26.358 147.946 -9J1 O5 O O 0 843.891 -25.142 148.055 -9J1 C26 C CH2 0 845.128 -27.106 148.642 -9J1 C27 C CH3 0 841.993 -26.398 146.546 -9J1 C28 C CH3 0 846.007 -26.226 149.485 -9J1 H1 H H 0 845.785 -36.521 141.838 -9J1 H2 H H 0 846.858 -30.060 146.521 -9J1 H3 H H 0 849.794 -29.180 143.908 -9J1 H4 H H 0 847.056 -32.216 141.639 -9J1 H5 H H 0 846.851 -31.045 140.560 -9J1 H6 H H 0 848.410 -29.805 142.143 -9J1 H7 H H 0 849.017 -29.307 146.091 -9J1 H8 H H 0 844.446 -31.720 140.673 -9J1 H9 H H 0 845.431 -32.544 139.746 -9J1 H10 H H 0 842.758 -34.630 143.582 -9J1 H11 H H 0 843.334 -32.787 142.407 -9J1 H12 H H 0 844.545 -28.401 145.492 -9J1 H13 H H 0 841.850 -32.631 148.267 -9J1 H14 H H 0 840.263 -29.501 150.247 -9J1 H15 H H 0 841.474 -28.030 148.975 -9J1 H16 H H 0 842.713 -33.208 146.214 -9J1 H17 H H 0 844.072 -33.211 147.033 -9J1 H18 H H 0 844.082 -32.956 145.470 -9J1 H19 H H 0 845.683 -27.550 147.965 -9J1 H20 H H 0 844.740 -27.802 149.216 -9J1 H21 H H 0 841.440 -27.034 146.065 -9J1 H22 H H 0 842.338 -25.739 145.923 -9J1 H23 H H 0 841.457 -25.953 147.220 -9J1 H24 H H 0 846.693 -26.767 149.914 -9J1 H25 H H 0 845.470 -25.786 150.166 -9J1 H26 H H 0 846.430 -25.555 148.922 +9J1 N1 N1 N NH0 0 844.819 -33.618 141.431 +9J1 C2 C1 C CR6 0 846.901 -30.554 143.335 +9J1 N2 N2 N NH1 0 845.271 -35.850 141.941 +9J1 N3 N3 N NH0 0 843.205 -27.034 147.420 +9J1 C4 C2 C CR16 0 847.249 -29.601 145.525 +9J1 N4 N4 N NSP 0 839.362 -33.013 150.518 +9J1 C6 C3 C CR16 0 848.984 -29.461 143.903 +9J1 C7 C4 C CH2 0 846.281 -31.595 141.184 +9J1 C9 C5 C CR6 0 845.604 -34.745 141.193 +9J1 C1 C6 C CR16 0 848.185 -30.132 142.989 +9J1 C3 C7 C CR6 0 846.428 -30.227 144.607 +9J1 C5 C8 C CR16 0 848.519 -29.194 145.156 +9J1 O1 O1 O O 0 845.147 -30.702 144.921 +9J1 O2 O2 O O 0 845.994 -31.216 142.541 +9J1 C8 C9 C CH2 0 845.095 -32.380 140.671 +9J1 C10 C10 C CR6 0 844.256 -35.947 142.873 +9J1 C11 C11 C CR16 0 843.497 -34.742 143.045 +9J1 C12 C12 C CR16 0 843.797 -33.660 142.338 +9J1 C13 C13 C CR6 0 844.211 -30.271 145.870 +9J1 C14 C14 C CR6 0 843.446 -31.233 146.530 +9J1 C15 C15 C CR66 0 842.510 -30.790 147.555 +9J1 C16 C16 C CR66 0 842.401 -29.396 147.871 +9J1 C17 C17 C CR6 0 843.207 -28.454 147.140 +9J1 C18 C18 C CR16 0 844.136 -28.934 146.224 +9J1 C19 C19 C CR16 0 841.689 -31.723 148.264 +9J1 C20 C20 C CR6 0 840.822 -31.304 149.239 +9J1 C21 C21 C CR16 0 840.714 -29.933 149.546 +9J1 C22 C22 C CR16 0 841.475 -29.018 148.882 +9J1 O3 O3 O O 0 846.526 -34.770 140.393 +9J1 O4 O4 O O 0 844.072 -37.009 143.470 +9J1 C23 C23 C CSP 0 840.008 -32.258 149.952 +9J1 C24 C24 C CH3 0 843.591 -32.694 146.177 +9J1 C25 C25 C C 0 844.266 -26.257 147.836 +9J1 O5 O5 O O 0 844.274 -25.044 147.665 +9J1 C26 C26 C CH2 0 845.391 -26.883 148.639 +9J1 C27 C27 C CH3 0 841.950 -26.286 147.194 +9J1 C28 C28 C CH3 0 845.108 -26.929 150.118 +9J1 H1 H1 H H 0 845.756 -36.562 141.805 +9J1 H2 H2 H H 0 846.931 -29.408 146.390 +9J1 H3 H3 H H 0 849.852 -29.190 143.653 +9J1 H4 H4 H H 0 846.425 -30.787 140.632 +9J1 H5 H5 H H 0 847.098 -32.149 141.153 +9J1 H6 H6 H H 0 848.523 -30.308 142.128 +9J1 H7 H7 H H 0 849.065 -28.737 145.777 +9J1 H8 H8 H H 0 845.254 -32.613 139.735 +9J1 H9 H9 H H 0 844.305 -31.803 140.695 +9J1 H10 H10 H H 0 842.788 -34.720 143.661 +9J1 H11 H11 H H 0 843.288 -32.889 142.473 +9J1 H12 H12 H H 0 844.652 -28.307 145.748 +9J1 H13 H13 H H 0 841.755 -32.646 148.077 +9J1 H14 H14 H H 0 840.112 -29.643 150.213 +9J1 H15 H15 H H 0 841.381 -28.095 149.121 +9J1 H16 H16 H H 0 843.811 -33.205 146.972 +9J1 H17 H17 H H 0 844.291 -32.824 145.524 +9J1 H18 H18 H H 0 842.756 -33.025 145.809 +9J1 H19 H19 H H 0 846.207 -26.357 148.499 +9J1 H20 H20 H H 0 845.573 -27.786 148.320 +9J1 H21 H21 H H 0 841.236 -26.891 146.929 +9J1 H22 H22 H H 0 842.074 -25.636 146.480 +9J1 H23 H23 H H 0 841.690 -25.824 148.011 +9J1 H24 H24 H H 0 845.868 -27.326 150.581 +9J1 H25 H25 H H 0 844.313 -27.467 150.282 +9J1 H26 H26 H H 0 844.962 -26.026 150.450 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9J1 N1 N[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CCHH){1|C<3>,2|H<1>} +9J1 C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,2|H<1>} +9J1 N2 N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +9J1 N3 N(C[6a]C[6a,6a]C[6a])(CH3)(CCO) +9J1 C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +9J1 N4 N(CC[6a]) +9J1 C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +9J1 C7 C(CN[6a]HH)(OC[6a])(H)2 +9J1 C9 C[6a](N[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|O<1>} +9J1 C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +9J1 C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC[6a]){1|C<3>,2|H<1>} +9J1 C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +9J1 O1 O(C[6a]C[6a]2)2 +9J1 O2 O(C[6a]C[6a]2)(CCHH) +9J1 C8 C(N[6a]C[6a]2)(CHHO)(H)2 +9J1 C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +9J1 C11 C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +9J1 C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(H){1|N<3>,2|O<1>} +9J1 C13 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(OC[6a]){1|N<3>,2|C<3>} +9J1 C14 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CH3){2|H<1>,3|C<3>} +9J1 C15 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){1|C<2>,1|H<1>,1|N<3>,1|O<2>,2|C<3>} +9J1 C16 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]N){1|C<4>,2|C<3>,3|H<1>} +9J1 C17 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NCC){1|H<1>,1|O<2>,3|C<3>} +9J1 C18 C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]O)(H){1|C<4>,2|C<3>} +9J1 C19 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,3|C<3>} +9J1 C20 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CN){1|H<1>,2|C<3>} +9J1 C21 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +9J1 C22 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|N<3>,3|C<3>} +9J1 O3 O(C[6a]N[6a]2) +9J1 O4 O(C[6a]C[6a]N[6a]) +9J1 C23 C(C[6a]C[6a]2)(N) +9J1 C24 C(C[6a]C[6a,6a]C[6a])(H)3 +9J1 C25 C(NC[6a]C)(CCHH)(O) +9J1 O5 O(CCN) +9J1 C26 C(CH3)(CNO)(H)2 +9J1 C27 C(NC[6a]C)(H)3 +9J1 C28 C(CCHH)(H)3 +9J1 H1 H(N[6a]C[6a]2) +9J1 H2 H(C[6a]C[6a]2) +9J1 H3 H(C[6a]C[6a]2) +9J1 H4 H(CCHO) +9J1 H5 H(CCHO) +9J1 H6 H(C[6a]C[6a]2) +9J1 H7 H(C[6a]C[6a]2) +9J1 H8 H(CN[6a]CH) +9J1 H9 H(CN[6a]CH) +9J1 H10 H(C[6a]C[6a]2) +9J1 H11 H(C[6a]C[6a]N[6a]) +9J1 H12 H(C[6a]C[6a]2) +9J1 H13 H(C[6a]C[6a,6a]C[6a]) +9J1 H14 H(C[6a]C[6a]2) +9J1 H15 H(C[6a]C[6a,6a]C[6a]) +9J1 H16 H(CC[6a]HH) +9J1 H17 H(CC[6a]HH) +9J1 H18 H(CC[6a]HH) +9J1 H19 H(CCCH) +9J1 H20 H(CCCH) +9J1 H21 H(CHHN) +9J1 H22 H(CHHN) +9J1 H23 H(CHHN) +9J1 H24 H(CCHH) +9J1 H25 H(CCHH) +9J1 H26 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9J1 C9 O3 DOUBLE n 1.222 0.0104 1.222 0.0104 -9J1 C7 C8 SINGLE n 1.504 0.0170 1.504 0.0170 -9J1 N1 C8 SINGLE n 1.471 0.0138 1.471 0.0138 -9J1 N1 C9 SINGLE y 1.383 0.0100 1.383 0.0100 -9J1 N2 C9 SINGLE y 1.373 0.0104 1.373 0.0104 -9J1 C7 O2 SINGLE n 1.427 0.0103 1.427 0.0103 -9J1 N1 C12 SINGLE y 1.367 0.0110 1.367 0.0110 -9J1 N2 C10 SINGLE y 1.381 0.0100 1.381 0.0100 -9J1 C11 C12 DOUBLE y 1.343 0.0119 1.343 0.0119 -9J1 C2 O2 SINGLE n 1.367 0.0100 1.367 0.0100 -9J1 C10 C11 SINGLE y 1.434 0.0100 1.434 0.0100 -9J1 C10 O4 DOUBLE n 1.231 0.0100 1.231 0.0100 -9J1 C2 C1 DOUBLE y 1.386 0.0100 1.386 0.0100 -9J1 C6 C1 SINGLE y 1.390 0.0100 1.390 0.0100 -9J1 C2 C3 SINGLE y 1.392 0.0100 1.392 0.0100 -9J1 C6 C5 DOUBLE y 1.373 0.0107 1.373 0.0107 -9J1 C3 O1 SINGLE n 1.389 0.0100 1.389 0.0100 -9J1 C4 C3 DOUBLE y 1.372 0.0100 1.372 0.0100 -9J1 O1 C13 SINGLE n 1.388 0.0129 1.388 0.0129 -9J1 C4 C5 SINGLE y 1.390 0.0100 1.390 0.0100 -9J1 C13 C18 SINGLE y 1.387 0.0131 1.387 0.0131 -9J1 C13 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 -9J1 C17 C18 DOUBLE y 1.374 0.0138 1.374 0.0138 -9J1 N3 C27 SINGLE n 1.466 0.0100 1.466 0.0100 -9J1 C14 C24 SINGLE n 1.504 0.0124 1.504 0.0124 -9J1 C14 C15 SINGLE y 1.429 0.0140 1.429 0.0140 -9J1 N3 C17 SINGLE n 1.436 0.0106 1.436 0.0106 -9J1 C16 C17 SINGLE y 1.424 0.0115 1.424 0.0115 -9J1 N3 C25 SINGLE n 1.352 0.0199 1.352 0.0199 -9J1 C25 O5 DOUBLE n 1.223 0.0143 1.223 0.0143 -9J1 C25 C26 SINGLE n 1.511 0.0100 1.511 0.0100 -9J1 C15 C16 DOUBLE y 1.419 0.0100 1.419 0.0100 -9J1 C15 C19 SINGLE y 1.410 0.0105 1.410 0.0105 -9J1 C16 C22 SINGLE y 1.417 0.0100 1.417 0.0100 -9J1 C26 C28 SINGLE n 1.498 0.0200 1.498 0.0200 -9J1 C19 C20 DOUBLE y 1.378 0.0100 1.378 0.0100 -9J1 C21 C22 DOUBLE y 1.366 0.0125 1.366 0.0125 -9J1 C20 C21 SINGLE y 1.399 0.0124 1.399 0.0124 -9J1 C20 C23 SINGLE n 1.440 0.0102 1.440 0.0102 -9J1 N4 C23 TRIPLE n 1.149 0.0200 1.149 0.0200 -9J1 N2 H1 SINGLE n 1.016 0.0100 0.889 0.0200 -9J1 C4 H2 SINGLE n 1.082 0.0130 0.942 0.0174 -9J1 C6 H3 SINGLE n 1.082 0.0130 0.943 0.0183 -9J1 C7 H4 SINGLE n 1.089 0.0100 0.990 0.0100 -9J1 C7 H5 SINGLE n 1.089 0.0100 0.990 0.0100 -9J1 C1 H6 SINGLE n 1.082 0.0130 0.942 0.0174 -9J1 C5 H7 SINGLE n 1.082 0.0130 0.943 0.0183 -9J1 C8 H8 SINGLE n 1.089 0.0100 0.983 0.0100 -9J1 C8 H9 SINGLE n 1.089 0.0100 0.983 0.0100 -9J1 C11 H10 SINGLE n 1.082 0.0130 0.935 0.0100 -9J1 C12 H11 SINGLE n 1.082 0.0130 0.933 0.0100 -9J1 C18 H12 SINGLE n 1.082 0.0130 0.943 0.0168 -9J1 C19 H13 SINGLE n 1.082 0.0130 0.945 0.0200 -9J1 C21 H14 SINGLE n 1.082 0.0130 0.945 0.0184 -9J1 C22 H15 SINGLE n 1.082 0.0130 0.943 0.0175 -9J1 C24 H16 SINGLE n 1.089 0.0100 0.973 0.0200 -9J1 C24 H17 SINGLE n 1.089 0.0100 0.973 0.0200 -9J1 C24 H18 SINGLE n 1.089 0.0100 0.973 0.0200 -9J1 C26 H19 SINGLE n 1.089 0.0100 0.981 0.0185 -9J1 C26 H20 SINGLE n 1.089 0.0100 0.981 0.0185 -9J1 C27 H21 SINGLE n 1.089 0.0100 0.970 0.0149 -9J1 C27 H22 SINGLE n 1.089 0.0100 0.970 0.0149 -9J1 C27 H23 SINGLE n 1.089 0.0100 0.970 0.0149 -9J1 C28 H24 SINGLE n 1.089 0.0100 0.973 0.0141 -9J1 C28 H25 SINGLE n 1.089 0.0100 0.973 0.0141 -9J1 C28 H26 SINGLE n 1.089 0.0100 0.973 0.0141 +9J1 C9 O3 DOUBLE n 1.221 0.0110 1.221 0.0110 +9J1 C7 C8 SINGLE n 1.508 0.0133 1.508 0.0133 +9J1 N1 C8 SINGLE n 1.472 0.0100 1.472 0.0100 +9J1 N1 C9 SINGLE y 1.381 0.0163 1.381 0.0163 +9J1 N2 C9 SINGLE y 1.375 0.0100 1.375 0.0100 +9J1 C7 O2 SINGLE n 1.431 0.0120 1.431 0.0120 +9J1 N1 C12 SINGLE y 1.364 0.0100 1.364 0.0100 +9J1 N2 C10 SINGLE y 1.382 0.0100 1.382 0.0100 +9J1 C11 C12 DOUBLE y 1.327 0.0100 1.327 0.0100 +9J1 C2 O2 SINGLE n 1.366 0.0103 1.366 0.0103 +9J1 C10 C11 SINGLE y 1.435 0.0100 1.435 0.0100 +9J1 C10 O4 DOUBLE n 1.233 0.0100 1.233 0.0100 +9J1 C2 C1 DOUBLE y 1.386 0.0102 1.386 0.0102 +9J1 C6 C1 SINGLE y 1.389 0.0128 1.389 0.0128 +9J1 C2 C3 SINGLE y 1.391 0.0100 1.391 0.0100 +9J1 C6 C5 DOUBLE y 1.371 0.0139 1.371 0.0139 +9J1 C3 O1 SINGLE n 1.394 0.0100 1.394 0.0100 +9J1 C4 C3 DOUBLE y 1.373 0.0138 1.373 0.0138 +9J1 O1 C13 SINGLE n 1.392 0.0100 1.392 0.0100 +9J1 C4 C5 SINGLE y 1.389 0.0128 1.389 0.0128 +9J1 C13 C18 SINGLE y 1.384 0.0100 1.384 0.0100 +9J1 C13 C14 DOUBLE y 1.393 0.0100 1.393 0.0100 +9J1 C17 C18 DOUBLE y 1.388 0.0141 1.388 0.0141 +9J1 N3 C27 SINGLE n 1.466 0.0110 1.466 0.0110 +9J1 C14 C24 SINGLE n 1.504 0.0100 1.504 0.0100 +9J1 C14 C15 SINGLE y 1.443 0.0140 1.443 0.0140 +9J1 N3 C17 SINGLE n 1.431 0.0100 1.431 0.0100 +9J1 C16 C17 SINGLE y 1.425 0.0100 1.425 0.0100 +9J1 N3 C25 SINGLE n 1.360 0.0104 1.360 0.0104 +9J1 C25 O5 DOUBLE n 1.222 0.0100 1.222 0.0100 +9J1 C25 C26 SINGLE n 1.511 0.0100 1.511 0.0100 +9J1 C15 C16 DOUBLE y 1.426 0.0100 1.426 0.0100 +9J1 C15 C19 SINGLE y 1.420 0.0134 1.420 0.0134 +9J1 C16 C22 SINGLE y 1.414 0.0107 1.414 0.0107 +9J1 C26 C28 SINGLE n 1.508 0.0200 1.508 0.0200 +9J1 C19 C20 DOUBLE y 1.374 0.0100 1.374 0.0100 +9J1 C21 C22 DOUBLE y 1.364 0.0100 1.364 0.0100 +9J1 C20 C21 SINGLE y 1.414 0.0100 1.414 0.0100 +9J1 C20 C23 SINGLE n 1.443 0.0100 1.443 0.0100 +9J1 N4 C23 TRIPLE n 1.143 0.0104 1.143 0.0104 +9J1 N2 H1 SINGLE n 1.013 0.0120 0.872 0.0200 +9J1 C4 H2 SINGLE n 1.085 0.0150 0.943 0.0190 +9J1 C6 H3 SINGLE n 1.085 0.0150 0.944 0.0200 +9J1 C7 H4 SINGLE n 1.092 0.0100 0.988 0.0100 +9J1 C7 H5 SINGLE n 1.092 0.0100 0.988 0.0100 +9J1 C1 H6 SINGLE n 1.085 0.0150 0.943 0.0190 +9J1 C5 H7 SINGLE n 1.085 0.0150 0.944 0.0200 +9J1 C8 H8 SINGLE n 1.092 0.0100 0.978 0.0135 +9J1 C8 H9 SINGLE n 1.092 0.0100 0.978 0.0135 +9J1 C11 H10 SINGLE n 1.085 0.0150 0.939 0.0100 +9J1 C12 H11 SINGLE n 1.085 0.0150 0.934 0.0100 +9J1 C18 H12 SINGLE n 1.085 0.0150 0.943 0.0186 +9J1 C19 H13 SINGLE n 1.085 0.0150 0.945 0.0100 +9J1 C21 H14 SINGLE n 1.085 0.0150 0.944 0.0182 +9J1 C22 H15 SINGLE n 1.085 0.0150 0.960 0.0100 +9J1 C24 H16 SINGLE n 1.092 0.0100 0.970 0.0185 +9J1 C24 H17 SINGLE n 1.092 0.0100 0.970 0.0185 +9J1 C24 H18 SINGLE n 1.092 0.0100 0.970 0.0185 +9J1 C26 H19 SINGLE n 1.092 0.0100 0.981 0.0200 +9J1 C26 H20 SINGLE n 1.092 0.0100 0.981 0.0200 +9J1 C27 H21 SINGLE n 1.092 0.0100 0.973 0.0155 +9J1 C27 H22 SINGLE n 1.092 0.0100 0.973 0.0155 +9J1 C27 H23 SINGLE n 1.092 0.0100 0.973 0.0155 +9J1 C28 H24 SINGLE n 1.092 0.0100 0.974 0.0137 +9J1 C28 H25 SINGLE n 1.092 0.0100 0.974 0.0137 +9J1 C28 H26 SINGLE n 1.092 0.0100 0.974 0.0137 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -167,117 +236,118 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9J1 C8 N1 C9 118.165 1.50 -9J1 C8 N1 C12 120.778 1.50 -9J1 C9 N1 C12 121.057 1.50 -9J1 O2 C2 C1 124.866 1.50 -9J1 O2 C2 C3 116.316 2.33 -9J1 C1 C2 C3 118.818 1.50 -9J1 C9 N2 C10 126.946 1.50 -9J1 C9 N2 H1 115.970 1.50 -9J1 C10 N2 H1 117.080 1.73 -9J1 C27 N3 C17 118.010 1.70 -9J1 C27 N3 C25 118.768 1.64 -9J1 C17 N3 C25 123.222 1.50 -9J1 C3 C4 C5 119.955 1.50 -9J1 C3 C4 H2 119.953 1.50 -9J1 C5 C4 H2 120.092 1.50 -9J1 C1 C6 C5 120.648 1.50 -9J1 C1 C6 H3 119.492 1.50 -9J1 C5 C6 H3 119.861 1.50 -9J1 C8 C7 O2 107.560 1.73 -9J1 C8 C7 H4 109.619 1.50 -9J1 C8 C7 H5 109.619 1.50 -9J1 O2 C7 H4 109.991 1.50 -9J1 O2 C7 H5 109.991 1.50 -9J1 H4 C7 H5 108.319 1.50 -9J1 O3 C9 N1 122.932 1.50 -9J1 O3 C9 N2 122.187 1.50 -9J1 N1 C9 N2 114.881 1.50 -9J1 C2 C1 C6 120.251 1.50 -9J1 C2 C1 H6 119.730 1.50 -9J1 C6 C1 H6 120.019 1.50 -9J1 C2 C3 O1 117.867 2.02 -9J1 C2 C3 C4 119.680 1.50 -9J1 O1 C3 C4 122.453 2.43 -9J1 C6 C5 C4 120.648 1.50 -9J1 C6 C5 H7 119.861 1.50 -9J1 C4 C5 H7 119.492 1.50 -9J1 C3 O1 C13 118.469 2.57 -9J1 C7 O2 C2 117.255 1.53 -9J1 C7 C8 N1 112.567 1.89 -9J1 C7 C8 H8 109.062 1.50 -9J1 C7 C8 H9 109.062 1.50 -9J1 N1 C8 H8 108.980 1.50 -9J1 N1 C8 H9 108.980 1.50 -9J1 H8 C8 H9 107.833 1.50 -9J1 N2 C10 C11 114.483 1.50 -9J1 N2 C10 O4 119.489 1.50 -9J1 C11 C10 O4 126.028 1.50 -9J1 C12 C11 C10 119.971 1.50 -9J1 C12 C11 H10 120.072 1.50 -9J1 C10 C11 H10 119.958 1.50 -9J1 N1 C12 C11 122.666 1.50 -9J1 N1 C12 H11 118.649 1.50 -9J1 C11 C12 H11 118.685 1.50 -9J1 O1 C13 C18 119.987 3.00 -9J1 O1 C13 C14 118.458 1.78 -9J1 C18 C13 C14 121.555 1.50 -9J1 C13 C14 C24 120.960 1.50 -9J1 C13 C14 C15 119.017 1.50 -9J1 C24 C14 C15 120.022 1.70 -9J1 C14 C15 C16 119.678 1.50 -9J1 C14 C15 C19 120.966 1.50 -9J1 C16 C15 C19 119.355 1.50 -9J1 C17 C16 C15 119.391 1.50 -9J1 C17 C16 C22 121.627 1.55 -9J1 C15 C16 C22 118.982 1.50 -9J1 C18 C17 N3 120.435 1.50 -9J1 C18 C17 C16 120.097 1.61 -9J1 N3 C17 C16 119.468 2.28 -9J1 C13 C18 C17 120.262 1.50 -9J1 C13 C18 H12 120.111 1.50 -9J1 C17 C18 H12 119.627 1.50 -9J1 C15 C19 C20 120.765 1.50 -9J1 C15 C19 H13 119.569 1.50 -9J1 C20 C19 H13 119.665 1.50 -9J1 C19 C20 C21 119.052 1.50 -9J1 C19 C20 C23 120.448 1.50 -9J1 C21 C20 C23 120.500 1.50 -9J1 C22 C21 C20 120.997 1.50 -9J1 C22 C21 H14 119.328 1.50 -9J1 C20 C21 H14 119.676 1.50 -9J1 C16 C22 C21 120.853 1.50 -9J1 C16 C22 H15 119.570 1.50 -9J1 C21 C22 H15 119.572 1.50 -9J1 C20 C23 N4 177.968 1.50 -9J1 C14 C24 H16 109.749 1.50 -9J1 C14 C24 H17 109.749 1.50 -9J1 C14 C24 H18 109.749 1.50 -9J1 H16 C24 H17 109.180 1.50 -9J1 H16 C24 H18 109.180 1.50 -9J1 H17 C24 H18 109.180 1.50 -9J1 N3 C25 O5 121.472 1.50 -9J1 N3 C25 C26 116.572 1.50 -9J1 O5 C25 C26 121.956 1.50 -9J1 C25 C26 C28 112.924 1.50 -9J1 C25 C26 H19 108.894 1.50 -9J1 C25 C26 H20 108.894 1.50 -9J1 C28 C26 H19 109.044 1.50 -9J1 C28 C26 H20 109.044 1.50 -9J1 H19 C26 H20 107.827 1.50 -9J1 N3 C27 H21 109.527 1.50 -9J1 N3 C27 H22 109.527 1.50 -9J1 N3 C27 H23 109.527 1.50 -9J1 H21 C27 H22 109.352 1.56 -9J1 H21 C27 H23 109.352 1.56 -9J1 H22 C27 H23 109.352 1.56 -9J1 C26 C28 H24 109.502 1.50 -9J1 C26 C28 H25 109.502 1.50 -9J1 C26 C28 H26 109.502 1.50 -9J1 H24 C28 H25 109.380 1.50 -9J1 H24 C28 H26 109.380 1.50 -9J1 H25 C28 H26 109.380 1.50 +9J1 C8 N1 C9 118.246 1.50 +9J1 C8 N1 C12 120.745 1.50 +9J1 C9 N1 C12 121.008 1.50 +9J1 O2 C2 C1 125.009 2.84 +9J1 O2 C2 C3 116.489 1.50 +9J1 C1 C2 C3 118.502 1.50 +9J1 C9 N2 C10 126.957 1.50 +9J1 C9 N2 H1 115.864 2.73 +9J1 C10 N2 H1 117.183 3.00 +9J1 C27 N3 C17 117.990 2.73 +9J1 C27 N3 C25 118.661 2.80 +9J1 C17 N3 C25 123.349 2.56 +9J1 C3 C4 C5 119.598 1.50 +9J1 C3 C4 H2 120.153 1.50 +9J1 C5 C4 H2 120.249 1.50 +9J1 C1 C6 C5 120.473 1.50 +9J1 C1 C6 H3 119.569 1.50 +9J1 C5 C6 H3 119.959 1.50 +9J1 C8 C7 O2 106.136 1.50 +9J1 C8 C7 H4 110.465 1.50 +9J1 C8 C7 H5 110.465 1.50 +9J1 O2 C7 H4 109.849 1.50 +9J1 O2 C7 H5 109.849 1.50 +9J1 H4 C7 H5 108.657 1.50 +9J1 O3 C9 N1 122.959 1.50 +9J1 O3 C9 N2 122.243 1.50 +9J1 N1 C9 N2 114.799 1.50 +9J1 C2 C1 C6 120.069 1.50 +9J1 C2 C1 H6 119.799 1.50 +9J1 C6 C1 H6 120.131 1.50 +9J1 C2 C3 O1 117.555 3.00 +9J1 C2 C3 C4 120.885 1.50 +9J1 O1 C3 C4 121.560 3.00 +9J1 C6 C5 C4 120.473 1.50 +9J1 C6 C5 H7 119.959 1.50 +9J1 C4 C5 H7 119.569 1.50 +9J1 C3 O1 C13 118.073 3.00 +9J1 C7 O2 C2 117.353 2.02 +9J1 C7 C8 N1 112.456 2.03 +9J1 C7 C8 H8 109.172 1.50 +9J1 C7 C8 H9 109.172 1.50 +9J1 N1 C8 H8 108.972 1.50 +9J1 N1 C8 H9 108.972 1.50 +9J1 H8 C8 H9 107.892 1.50 +9J1 N2 C10 C11 114.496 1.50 +9J1 N2 C10 O4 119.668 1.50 +9J1 C11 C10 O4 125.836 1.50 +9J1 C12 C11 C10 119.994 1.50 +9J1 C12 C11 H10 120.078 1.50 +9J1 C10 C11 H10 119.928 1.50 +9J1 N1 C12 C11 122.741 1.50 +9J1 N1 C12 H11 118.629 1.50 +9J1 C11 C12 H11 118.630 1.50 +9J1 O1 C13 C18 120.024 3.00 +9J1 O1 C13 C14 118.584 3.00 +9J1 C18 C13 C14 121.392 1.50 +9J1 C13 C14 C24 121.049 1.77 +9J1 C13 C14 C15 118.849 1.50 +9J1 C24 C14 C15 120.102 2.86 +9J1 C14 C15 C16 119.722 1.50 +9J1 C14 C15 C19 121.055 1.71 +9J1 C16 C15 C19 119.223 1.50 +9J1 C17 C16 C15 119.645 1.50 +9J1 C17 C16 C22 121.599 2.12 +9J1 C15 C16 C22 118.756 1.50 +9J1 C18 C17 N3 120.989 1.50 +9J1 C18 C17 C16 120.070 2.36 +9J1 N3 C17 C16 118.941 1.50 +9J1 C13 C18 C17 120.320 1.50 +9J1 C13 C18 H12 119.993 1.50 +9J1 C17 C18 H12 119.689 1.50 +9J1 C15 C19 C20 120.771 1.50 +9J1 C15 C19 H13 119.218 1.50 +9J1 C20 C19 H13 120.012 1.50 +9J1 C19 C20 C21 120.406 1.50 +9J1 C19 C20 C23 120.214 1.50 +9J1 C21 C20 C23 119.379 1.50 +9J1 C22 C21 C20 120.129 1.50 +9J1 C22 C21 H14 119.686 1.50 +9J1 C20 C21 H14 120.184 1.50 +9J1 C16 C22 C21 120.715 1.50 +9J1 C16 C22 H15 119.634 1.50 +9J1 C21 C22 H15 119.651 1.50 +9J1 C20 C23 N4 180.000 3.00 +9J1 C14 C24 H16 109.710 1.50 +9J1 C14 C24 H17 109.710 1.50 +9J1 C14 C24 H18 109.710 1.50 +9J1 H16 C24 H17 109.207 2.17 +9J1 H16 C24 H18 109.207 2.17 +9J1 H17 C24 H18 109.207 2.17 +9J1 N3 C25 O5 121.616 1.50 +9J1 N3 C25 C26 116.520 1.56 +9J1 O5 C25 C26 121.864 1.50 +9J1 C25 C26 C28 112.680 1.50 +9J1 C25 C26 H19 108.903 1.50 +9J1 C25 C26 H20 108.903 1.50 +9J1 C28 C26 H19 108.930 2.36 +9J1 C28 C26 H20 108.930 2.36 +9J1 H19 C26 H20 107.921 2.42 +9J1 N3 C27 H21 109.705 1.75 +9J1 N3 C27 H22 109.705 1.75 +9J1 N3 C27 H23 109.705 1.75 +9J1 H21 C27 H22 109.349 2.63 +9J1 H21 C27 H23 109.349 2.63 +9J1 H22 C27 H23 109.349 2.63 +9J1 C26 C28 H24 109.562 2.26 +9J1 C26 C28 H25 109.562 2.26 +9J1 C26 C28 H26 109.562 2.26 +9J1 H24 C28 H25 109.381 1.50 +9J1 H24 C28 H26 109.381 1.50 +9J1 H25 C28 H26 109.381 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -288,116 +358,154 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9J1 sp2_sp3_2 C9 N1 C8 C7 -90.000 10.0 6 -9J1 const_78 C11 C12 N1 C8 180.000 10.0 2 -9J1 const_sp2_sp2_4 O3 C9 N1 C8 0.000 5.0 2 -9J1 sp2_sp2_3 C2 C3 O1 C13 180.000 5.0 2 -9J1 sp2_sp2_5 C18 C13 O1 C3 180.000 5.0 2 -9J1 const_15 O4 C10 C11 C12 180.000 10.0 2 -9J1 const_17 C10 C11 C12 N1 0.000 10.0 2 -9J1 const_88 O1 C13 C14 C24 0.000 10.0 2 -9J1 const_23 O1 C13 C18 C17 180.000 10.0 2 -9J1 const_39 C24 C14 C15 C16 180.000 10.0 2 -9J1 sp2_sp3_13 C13 C14 C24 H16 150.000 10.0 6 -9J1 const_84 O2 C2 C3 O1 0.000 10.0 2 -9J1 sp2_sp2_1 C1 C2 O2 C7 180.000 5.0 2 -9J1 const_58 C6 C1 C2 O2 180.000 10.0 2 -9J1 const_33 C14 C15 C16 C17 0.000 10.0 2 -9J1 const_91 C14 C15 C19 C20 180.000 10.0 2 -9J1 const_30 C15 C16 C17 N3 180.000 10.0 2 -9J1 const_43 C17 C16 C22 C21 180.000 10.0 2 -9J1 const_27 N3 C17 C18 C13 180.000 10.0 2 -9J1 const_54 C15 C19 C20 C23 180.000 10.0 2 -9J1 const_51 C23 C20 C21 C22 180.000 10.0 2 -9J1 other_tor_1 N4 C23 C20 C19 90.000 10.0 1 -9J1 const_45 C20 C21 C22 C16 0.000 10.0 2 -9J1 const_11 O4 C10 N2 C9 180.000 10.0 2 -9J1 const_sp2_sp2_7 O3 C9 N2 C10 180.000 5.0 2 -9J1 sp2_sp3_20 N3 C25 C26 C28 120.000 10.0 6 -9J1 sp3_sp3_13 C25 C26 C28 H24 180.000 10.0 3 -9J1 sp2_sp2_8 C18 C17 N3 C27 0.000 5.0 2 -9J1 sp2_sp2_14 O5 C25 N3 C27 180.000 5.0 2 -9J1 sp2_sp3_10 C25 N3 C27 H21 180.000 10.0 6 -9J1 const_75 O1 C3 C4 C5 180.000 10.0 2 -9J1 const_69 C3 C4 C5 C6 0.000 10.0 2 -9J1 const_65 C4 C5 C6 C1 0.000 10.0 2 -9J1 const_61 C2 C1 C6 C5 0.000 10.0 2 -9J1 sp3_sp3_10 C8 C7 O2 C2 180.000 10.0 3 -9J1 sp3_sp3_1 O2 C7 C8 N1 180.000 10.0 3 +9J1 sp2_sp3_1 C9 N1 C8 C7 -90.000 20.0 6 +9J1 const_0 C11 C12 N1 C8 180.000 0.0 1 +9J1 const_1 O3 C9 N1 C8 0.000 0.0 1 +9J1 sp2_sp2_1 C2 C3 O1 C13 180.000 5.0 2 +9J1 sp2_sp2_2 C18 C13 O1 C3 180.000 5.0 2 +9J1 const_2 O4 C10 C11 C12 180.000 0.0 1 +9J1 const_3 C10 C11 C12 N1 0.000 0.0 1 +9J1 const_4 O1 C13 C14 C24 0.000 0.0 1 +9J1 const_5 O1 C13 C18 C17 180.000 0.0 1 +9J1 const_6 C24 C14 C15 C16 180.000 0.0 1 +9J1 sp2_sp3_2 C13 C14 C24 H16 150.000 20.0 6 +9J1 const_7 O2 C2 C3 O1 0.000 0.0 1 +9J1 sp2_sp2_3 C1 C2 O2 C7 180.000 5.0 2 +9J1 const_8 C6 C1 C2 O2 180.000 0.0 1 +9J1 const_9 C14 C15 C16 C17 0.000 0.0 1 +9J1 const_10 C14 C15 C19 C20 180.000 0.0 1 +9J1 const_11 C15 C16 C17 N3 180.000 0.0 1 +9J1 const_12 C17 C16 C22 C21 180.000 0.0 1 +9J1 const_13 N3 C17 C18 C13 180.000 0.0 1 +9J1 const_14 C15 C19 C20 C23 180.000 0.0 1 +9J1 const_15 C23 C20 C21 C22 180.000 0.0 1 +9J1 const_16 C20 C21 C22 C16 0.000 0.0 1 +9J1 const_17 O4 C10 N2 C9 180.000 0.0 1 +9J1 const_18 O3 C9 N2 C10 180.000 0.0 1 +9J1 sp2_sp3_3 N3 C25 C26 C28 120.000 20.0 6 +9J1 sp3_sp3_1 C25 C26 C28 H24 180.000 10.0 3 +9J1 sp2_sp2_4 C18 C17 N3 C27 0.000 5.0 2 +9J1 sp2_sp2_5 O5 C25 N3 C27 180.000 5.0 2 +9J1 sp2_sp3_4 C25 N3 C27 H21 180.000 20.0 6 +9J1 const_19 O1 C3 C4 C5 180.000 0.0 1 +9J1 const_20 C3 C4 C5 C6 0.000 0.0 1 +9J1 const_21 C4 C5 C6 C1 0.000 0.0 1 +9J1 const_22 C2 C1 C6 C5 0.000 0.0 1 +9J1 sp2_sp3_5 C8 C7 O2 C2 180.000 20.0 3 +9J1 sp3_sp3_2 O2 C7 C8 N1 180.000 10.0 3 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -9J1 plan-1 C13 0.020 -9J1 plan-1 C14 0.020 -9J1 plan-1 C15 0.020 -9J1 plan-1 C16 0.020 -9J1 plan-1 C17 0.020 -9J1 plan-1 C18 0.020 -9J1 plan-1 C19 0.020 -9J1 plan-1 C20 0.020 -9J1 plan-1 C21 0.020 -9J1 plan-1 C22 0.020 -9J1 plan-1 C23 0.020 -9J1 plan-1 C24 0.020 -9J1 plan-1 H12 0.020 -9J1 plan-1 H13 0.020 -9J1 plan-1 H14 0.020 -9J1 plan-1 H15 0.020 -9J1 plan-1 N3 0.020 -9J1 plan-1 O1 0.020 -9J1 plan-2 C10 0.020 -9J1 plan-2 C11 0.020 -9J1 plan-2 C12 0.020 -9J1 plan-2 C8 0.020 -9J1 plan-2 C9 0.020 -9J1 plan-2 H1 0.020 -9J1 plan-2 H10 0.020 -9J1 plan-2 H11 0.020 -9J1 plan-2 N1 0.020 -9J1 plan-2 N2 0.020 -9J1 plan-2 O3 0.020 -9J1 plan-2 O4 0.020 -9J1 plan-3 C1 0.020 -9J1 plan-3 C2 0.020 -9J1 plan-3 C3 0.020 -9J1 plan-3 C4 0.020 -9J1 plan-3 C5 0.020 -9J1 plan-3 C6 0.020 -9J1 plan-3 H2 0.020 -9J1 plan-3 H3 0.020 -9J1 plan-3 H6 0.020 -9J1 plan-3 H7 0.020 -9J1 plan-3 O1 0.020 -9J1 plan-3 O2 0.020 -9J1 plan-4 C17 0.020 -9J1 plan-4 C25 0.020 -9J1 plan-4 C27 0.020 -9J1 plan-4 N3 0.020 -9J1 plan-5 C25 0.020 -9J1 plan-5 C26 0.020 -9J1 plan-5 N3 0.020 -9J1 plan-5 O5 0.020 +9J1 plan-1 C10 0.020 +9J1 plan-1 C11 0.020 +9J1 plan-1 C12 0.020 +9J1 plan-1 C8 0.020 +9J1 plan-1 C9 0.020 +9J1 plan-1 H1 0.020 +9J1 plan-1 H10 0.020 +9J1 plan-1 H11 0.020 +9J1 plan-1 N1 0.020 +9J1 plan-1 N2 0.020 +9J1 plan-1 O3 0.020 +9J1 plan-1 O4 0.020 +9J1 plan-2 C1 0.020 +9J1 plan-2 C2 0.020 +9J1 plan-2 C3 0.020 +9J1 plan-2 C4 0.020 +9J1 plan-2 C5 0.020 +9J1 plan-2 C6 0.020 +9J1 plan-2 H2 0.020 +9J1 plan-2 H3 0.020 +9J1 plan-2 H6 0.020 +9J1 plan-2 H7 0.020 +9J1 plan-2 O1 0.020 +9J1 plan-2 O2 0.020 +9J1 plan-3 C13 0.020 +9J1 plan-3 C14 0.020 +9J1 plan-3 C15 0.020 +9J1 plan-3 C16 0.020 +9J1 plan-3 C17 0.020 +9J1 plan-3 C18 0.020 +9J1 plan-3 C19 0.020 +9J1 plan-3 C22 0.020 +9J1 plan-3 C24 0.020 +9J1 plan-3 H12 0.020 +9J1 plan-3 N3 0.020 +9J1 plan-3 O1 0.020 +9J1 plan-4 C14 0.020 +9J1 plan-4 C15 0.020 +9J1 plan-4 C16 0.020 +9J1 plan-4 C17 0.020 +9J1 plan-4 C19 0.020 +9J1 plan-4 C20 0.020 +9J1 plan-4 C21 0.020 +9J1 plan-4 C22 0.020 +9J1 plan-4 C23 0.020 +9J1 plan-4 H13 0.020 +9J1 plan-4 H14 0.020 +9J1 plan-4 H15 0.020 +9J1 plan-5 C17 0.020 +9J1 plan-5 C25 0.020 +9J1 plan-5 C27 0.020 +9J1 plan-5 N3 0.020 +9J1 plan-6 C25 0.020 +9J1 plan-6 C26 0.020 +9J1 plan-6 N3 0.020 +9J1 plan-6 O5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9J1 ring-1 N1 YES +9J1 ring-1 N2 YES +9J1 ring-1 C9 YES +9J1 ring-1 C10 YES +9J1 ring-1 C11 YES +9J1 ring-1 C12 YES +9J1 ring-2 C2 YES +9J1 ring-2 C4 YES +9J1 ring-2 C6 YES +9J1 ring-2 C1 YES +9J1 ring-2 C3 YES +9J1 ring-2 C5 YES +9J1 ring-3 C13 YES +9J1 ring-3 C14 YES +9J1 ring-3 C15 YES +9J1 ring-3 C16 YES +9J1 ring-3 C17 YES +9J1 ring-3 C18 YES +9J1 ring-4 C15 YES +9J1 ring-4 C16 YES +9J1 ring-4 C19 YES +9J1 ring-4 C20 YES +9J1 ring-4 C21 YES +9J1 ring-4 C22 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -9J1 SMILES ACDLabs 12.01 N1(C=CC(NC1=O)=O)CCOc2c(cccc2)Oc3cc(N(C(=O)CC)C)c4c(c3C)cc(cc4)C#N -9J1 InChI InChI 1.03 InChI=1S/C28H26N4O5/c1-4-27(34)31(3)22-16-25(18(2)21-15-19(17-29)9-10-20(21)22)37-24-8-6-5-7-23(24)36-14-13-32-12-11-26(33)30-28(32)35/h5-12,15-16H,4,13-14H2,1-3H3,(H,30,33,35) -9J1 InChIKey InChI 1.03 PCQZQAHLCHIVOG-UHFFFAOYSA-N -9J1 SMILES_CANONICAL CACTVS 3.385 CCC(=O)N(C)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N -9J1 SMILES CACTVS 3.385 CCC(=O)N(C)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N -9J1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CCC(=O)N(C)c1cc(c(c2c1ccc(c2)C#N)C)Oc3ccccc3OCCN4C=CC(=O)NC4=O -9J1 SMILES "OpenEye OEToolkits" 2.0.6 CCC(=O)N(C)c1cc(c(c2c1ccc(c2)C#N)C)Oc3ccccc3OCCN4C=CC(=O)NC4=O +9J1 SMILES ACDLabs 12.01 "N1(C=CC(NC1=O)=O)CCOc2c(cccc2)Oc3cc(N(C(=O)CC)C)c4c(c3C)cc(cc4)C#N" +9J1 InChI InChI 1.03 "InChI=1S/C28H26N4O5/c1-4-27(34)31(3)22-16-25(18(2)21-15-19(17-29)9-10-20(21)22)37-24-8-6-5-7-23(24)36-14-13-32-12-11-26(33)30-28(32)35/h5-12,15-16H,4,13-14H2,1-3H3,(H,30,33,35)" +9J1 InChIKey InChI 1.03 PCQZQAHLCHIVOG-UHFFFAOYSA-N +9J1 SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N(C)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N" +9J1 SMILES CACTVS 3.385 "CCC(=O)N(C)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N" +9J1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)N(C)c1cc(c(c2c1ccc(c2)C#N)C)Oc3ccccc3OCCN4C=CC(=O)NC4=O" +9J1 SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)N(C)c1cc(c(c2c1ccc(c2)C#N)C)Oc3ccccc3OCCN4C=CC(=O)NC4=O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -9J1 acedrg 243 "dictionary generator" -9J1 acedrg_database 11 "data source" -9J1 rdkit 2017.03.2 "Chemoinformatics tool" -9J1 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9J1 acedrg 326 "dictionary generator" +9J1 acedrg_database 12 "data source" +9J1 rdkit 2023.03.3 "Chemoinformatics tool" +9J1 servalcat 0.4.120 'optimization tool' diff --git a/9/9JG.cif b/9/9JG.cif index dae487a51..62c3195c1 100644 --- a/9/9JG.cif +++ b/9/9JG.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,133 +7,191 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -9JG 9JG "prop-2-ynyl ~{N}-[[3-(ethylcarbamoylamino)-5-pyridin-4-yl-isoquinolin-8-yl]methyl]carbamate" NON-POLYMER 51 30 . -# +9JG 9JG "prop-2-ynyl ~{N}-[[3-(ethylcarbamoylamino)-5-pyridin-4-yl-isoquinolin-8-yl]methyl]carbamate" NON-POLYMER 51 30 . + data_comp_9JG -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9JG O27 O O 0 -46.105 5.991 4.053 -9JG C25 C C 0 -45.212 5.222 3.672 -9JG N28 N NH1 0 -43.895 5.422 3.893 -9JG C29 C CH2 0 -43.409 6.505 4.730 -9JG C30 C CH3 0 -43.563 7.859 4.095 -9JG N22 N NH1 0 -45.561 4.067 2.962 -9JG C19 C CR6 0 -46.784 3.368 2.934 -9JG N17 N NRD6 0 -47.123 2.791 1.769 -9JG C13 C CR16 0 -48.260 2.127 1.664 -9JG C10 C CR66 0 -49.200 1.972 2.747 -9JG C16 C CR16 0 -47.616 3.290 4.066 -9JG C12 C CR66 0 -48.851 2.586 3.990 -9JG C15 C CR6 0 -49.740 2.472 5.113 -9JG C18 C CR6 0 -49.466 3.080 6.450 -9JG C21 C CR16 0 -49.428 4.463 6.627 -9JG C24 C CR16 0 -49.170 4.980 7.885 -9JG N26 N NRD6 0 -48.962 4.226 8.968 -9JG C23 C CR16 0 -49.006 2.902 8.798 -9JG C20 C CR16 0 -49.252 2.291 7.580 -9JG C14 C CR16 0 -50.915 1.771 4.962 -9JG C11 C CR16 0 -51.264 1.166 3.739 -9JG C8 C CR6 0 -50.448 1.241 2.636 -9JG C6 C CH2 0 -50.866 0.573 1.342 -9JG N4 N NH1 0 -51.938 -0.423 1.469 -9JG C2 C C 0 -53.213 -0.190 1.087 -9JG O1 O O 0 -53.606 0.826 0.554 -9JG O3 O O2 0 -53.988 -1.243 1.416 -9JG C5 C CH2 0 -55.371 -1.300 0.999 -9JG C7 C CSP 0 -56.179 -0.451 1.868 -9JG C9 C CSP 0 -56.804 0.277 2.540 -9JG H1 H H 0 -43.317 4.885 3.522 -9JG H2 H H 0 -42.460 6.350 4.927 -9JG H3 H H 0 -43.897 6.492 5.581 -9JG H4 H H 0 -43.120 8.526 4.644 -9JG H5 H H 0 -44.505 8.079 4.020 -9JG H6 H H 0 -43.162 7.850 3.211 -9JG H7 H H 0 -44.920 3.731 2.446 -9JG H8 H H 0 -48.462 1.735 0.833 -9JG H9 H H 0 -47.362 3.706 4.871 -9JG H10 H H 0 -49.565 5.046 5.892 -9JG H11 H H 0 -49.143 5.919 7.988 -9JG H12 H H 0 -48.860 2.353 9.554 -9JG H13 H H 0 -49.272 1.346 7.517 -9JG H14 H H 0 -51.499 1.698 5.701 -9JG H15 H H 0 -52.077 0.696 3.678 -9JG H16 H H 0 -50.079 0.120 0.958 -9JG H17 H H 0 -51.139 1.274 0.703 -9JG H18 H H 0 -51.732 -1.202 1.808 -9JG H19 H H 0 -55.693 -2.216 1.054 -9JG H20 H H 0 -55.459 -1.003 0.077 -9JG H21 H H 0 -57.310 0.869 3.084 +9JG O27 O1 O O 0 3.465 2.840 -0.933 +9JG C25 C1 C C 0 3.888 1.702 -1.086 +9JG N28 N1 N NH1 0 5.125 1.421 -1.603 +9JG C29 C2 C CH2 0 6.085 2.451 -2.037 +9JG C30 C3 C CH3 0 7.186 1.921 -2.909 +9JG N22 N2 N NH1 0 3.082 0.609 -0.720 +9JG C19 C4 C CR6 0 1.817 0.477 -0.117 +9JG N17 N3 N N20 0 1.150 1.592 0.190 +9JG C13 C5 C CR16 0 -0.034 1.513 0.752 +9JG C10 C6 C CR66 0 -0.688 0.284 1.100 +9JG C16 C7 C CR16 0 1.291 -0.768 0.167 +9JG C12 C8 C CR66 0 0.034 -0.908 0.802 +9JG C15 C9 C CR6 0 -0.572 -2.182 1.081 +9JG C18 C10 C CR6 0 0.064 -3.531 0.887 +9JG C21 C11 C CR16 0 1.378 -3.804 1.259 +9JG C24 C12 C CR16 0 1.916 -5.055 1.031 +9JG N26 N4 N N20 0 1.269 -6.041 0.416 +9JG C23 C13 C CR16 0 0.027 -5.774 0.021 +9JG C20 C14 C CR16 0 -0.596 -4.556 0.210 +9JG C14 C15 C CR16 0 -1.791 -2.188 1.721 +9JG C11 C16 C CR16 0 -2.496 -1.019 2.017 +9JG C8 C17 C CR6 0 -1.983 0.214 1.730 +9JG C6 C18 C CH2 0 -2.795 1.456 2.078 +9JG N4 N5 N NH1 0 -3.349 2.119 0.901 +9JG C2 C19 C C 0 -4.419 1.613 0.198 +9JG O1 O2 O O 0 -5.031 0.600 0.496 +9JG O3 O3 O O 0 -4.664 2.410 -0.877 +9JG C5 C20 C CH2 0 -5.732 2.030 -1.785 +9JG C7 C21 C CSP 0 -7.031 2.387 -1.231 +9JG C9 C22 C CSP 0 -8.076 2.677 -0.786 +9JG H1 H1 H H 0 5.362 0.582 -1.667 +9JG H2 H2 H H 0 5.602 3.148 -2.530 +9JG H3 H3 H H 0 6.483 2.868 -1.243 +9JG H4 H4 H H 0 7.788 2.648 -3.150 +9JG H5 H5 H H 0 6.804 1.535 -3.717 +9JG H6 H6 H H 0 7.682 1.236 -2.426 +9JG H7 H7 H H 0 3.444 -0.171 -0.920 +9JG H8 H8 H H 0 -0.458 2.326 0.950 +9JG H9 H9 H H 0 1.778 -1.534 -0.059 +9JG H10 H10 H H 0 1.888 -3.153 1.716 +9JG H11 H11 H H 0 2.799 -5.221 1.321 +9JG H12 H12 H H 0 -0.453 -6.457 -0.418 +9JG H13 H13 H H 0 -1.484 -4.434 -0.091 +9JG H14 H14 H H 0 -2.189 -3.018 1.938 +9JG H15 H15 H H 0 -3.342 -1.078 2.428 +9JG H16 H16 H H 0 -3.533 1.212 2.679 +9JG H17 H17 H H 0 -2.222 2.091 2.561 +9JG H18 H18 H H 0 -2.977 2.865 0.645 +9JG H19 H19 H H 0 -5.599 2.503 -2.630 +9JG H20 H20 H H 0 -5.703 1.070 -1.970 +9JG H21 H21 H H 0 -8.926 2.912 -0.425 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9JG O27 O(CNN) +9JG C25 C(NC[6a]H)(NCH)(O) +9JG N28 N(CCHH)(CNO)(H) +9JG C29 C(CH3)(NCH)(H)2 +9JG C30 C(CHHN)(H)3 +9JG N22 N(C[6a]C[6a]N[6a])(CNO)(H) +9JG C19 C[6a](C[6a]C[6a,6a]H)(N[6a]C[6a])(NCH){1|H<1>,2|C<3>} +9JG N17 N[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N){1|H<1>,2|C<3>} +9JG C13 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(H){1|C<4>,1|N<3>,3|C<3>} +9JG C10 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C)(C[6a]N[6a]H){2|H<1>,3|C<3>} +9JG C16 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]N)(H){4|C<3>} +9JG C12 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,1|N<2>,1|N<3>,2|H<1>,3|C<3>} +9JG C15 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(C[6a]C[6a]H){4|H<1>,5|C<3>} +9JG C18 C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)2{1|N<2>,3|C<3>,3|H<1>} +9JG C21 C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +9JG C24 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +9JG N26 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +9JG C23 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +9JG C20 C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +9JG C14 C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,4|C<3>} +9JG C11 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(H){3|C<3>} +9JG C8 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CHHN){1|N<2>,2|C<3>,2|H<1>} +9JG C6 C(C[6a]C[6a,6a]C[6a])(NCH)(H)2 +9JG N4 N(CC[6a]HH)(COO)(H) +9JG C2 C(NCH)(OC)(O) +9JG O1 O(CNO) +9JG O3 O(CCHH)(CNO) +9JG C5 C(CC)(OC)(H)2 +9JG C7 C(CHHO)(CH) +9JG C9 C(CC)(H) +9JG H1 H(NCC) +9JG H2 H(CCHN) +9JG H3 H(CCHN) +9JG H4 H(CCHH) +9JG H5 H(CCHH) +9JG H6 H(CCHH) +9JG H7 H(NC[6a]C) +9JG H8 H(C[6a]C[6a,6a]N[6a]) +9JG H9 H(C[6a]C[6a,6a]C[6a]) +9JG H10 H(C[6a]C[6a]2) +9JG H11 H(C[6a]C[6a]N[6a]) +9JG H12 H(C[6a]C[6a]N[6a]) +9JG H13 H(C[6a]C[6a]2) +9JG H14 H(C[6a]C[6a]2) +9JG H15 H(C[6a]C[6a]2) +9JG H16 H(CC[6a]HN) +9JG H17 H(CC[6a]HN) +9JG H18 H(NCC) +9JG H19 H(CCHO) +9JG H20 H(CCHO) +9JG H21 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9JG C2 O1 DOUBLE n 1.210 0.0102 1.210 0.0102 -9JG C5 C7 SINGLE n 1.458 0.0100 1.458 0.0100 -9JG O3 C5 SINGLE n 1.436 0.0178 1.436 0.0178 -9JG C7 C9 TRIPLE n 1.171 0.0134 1.171 0.0134 -9JG C2 O3 SINGLE n 1.341 0.0122 1.341 0.0122 -9JG N4 C2 SINGLE n 1.345 0.0108 1.345 0.0108 -9JG C6 N4 SINGLE n 1.454 0.0173 1.454 0.0173 -9JG C8 C6 SINGLE n 1.506 0.0119 1.506 0.0119 -9JG N17 C13 SINGLE y 1.314 0.0113 1.314 0.0113 -9JG C19 N17 DOUBLE y 1.338 0.0104 1.338 0.0104 -9JG C13 C10 DOUBLE y 1.414 0.0200 1.414 0.0200 -9JG N22 C19 SINGLE n 1.404 0.0136 1.404 0.0136 -9JG C25 N22 SINGLE n 1.395 0.0100 1.395 0.0100 -9JG C19 C16 SINGLE y 1.398 0.0176 1.398 0.0176 -9JG C10 C8 SINGLE y 1.432 0.0135 1.432 0.0135 -9JG C10 C12 SINGLE y 1.423 0.0100 1.423 0.0100 -9JG C11 C8 DOUBLE y 1.368 0.0100 1.368 0.0100 -9JG C29 C30 SINGLE n 1.499 0.0200 1.499 0.0200 -9JG C25 N28 SINGLE n 1.344 0.0119 1.344 0.0119 -9JG N28 C29 SINGLE n 1.450 0.0113 1.450 0.0113 -9JG O27 C25 DOUBLE n 1.235 0.0158 1.235 0.0158 -9JG C16 C12 DOUBLE y 1.419 0.0103 1.419 0.0103 -9JG C14 C11 SINGLE y 1.406 0.0100 1.406 0.0100 -9JG C12 C15 SINGLE y 1.430 0.0100 1.430 0.0100 -9JG C15 C14 DOUBLE y 1.375 0.0100 1.375 0.0100 -9JG C15 C18 SINGLE n 1.491 0.0100 1.491 0.0100 -9JG C18 C21 DOUBLE y 1.391 0.0100 1.391 0.0100 -9JG C18 C20 SINGLE y 1.391 0.0100 1.391 0.0100 -9JG C21 C24 SINGLE y 1.381 0.0100 1.381 0.0100 -9JG C23 C20 DOUBLE y 1.381 0.0100 1.381 0.0100 -9JG C24 N26 DOUBLE y 1.332 0.0107 1.332 0.0107 -9JG N26 C23 SINGLE y 1.332 0.0107 1.332 0.0107 -9JG N28 H1 SINGLE n 1.016 0.0100 0.872 0.0200 -9JG C29 H2 SINGLE n 1.089 0.0100 0.981 0.0142 -9JG C29 H3 SINGLE n 1.089 0.0100 0.981 0.0142 -9JG C30 H4 SINGLE n 1.089 0.0100 0.971 0.0145 -9JG C30 H5 SINGLE n 1.089 0.0100 0.971 0.0145 -9JG C30 H6 SINGLE n 1.089 0.0100 0.971 0.0145 -9JG N22 H7 SINGLE n 1.016 0.0100 0.887 0.0200 -9JG C13 H8 SINGLE n 1.082 0.0130 0.943 0.0200 -9JG C16 H9 SINGLE n 1.082 0.0130 0.944 0.0183 -9JG C21 H10 SINGLE n 1.082 0.0130 0.948 0.0200 -9JG C24 H11 SINGLE n 1.082 0.0130 0.945 0.0200 -9JG C23 H12 SINGLE n 1.082 0.0130 0.945 0.0200 -9JG C20 H13 SINGLE n 1.082 0.0130 0.948 0.0200 -9JG C14 H14 SINGLE n 1.082 0.0130 0.944 0.0141 -9JG C11 H15 SINGLE n 1.082 0.0130 0.944 0.0200 -9JG C6 H16 SINGLE n 1.089 0.0100 0.987 0.0100 -9JG C6 H17 SINGLE n 1.089 0.0100 0.987 0.0100 -9JG N4 H18 SINGLE n 1.016 0.0100 0.873 0.0200 -9JG C5 H19 SINGLE n 1.089 0.0100 0.972 0.0155 -9JG C5 H20 SINGLE n 1.089 0.0100 0.972 0.0155 -9JG C9 H21 SINGLE n 1.048 0.0100 0.950 0.0200 +9JG C2 O1 DOUBLE n 1.217 0.0100 1.217 0.0100 +9JG C5 C7 SINGLE n 1.456 0.0102 1.456 0.0102 +9JG O3 C5 SINGLE n 1.448 0.0100 1.448 0.0100 +9JG C7 C9 TRIPLE n 1.172 0.0135 1.172 0.0135 +9JG C2 O3 SINGLE n 1.347 0.0137 1.347 0.0137 +9JG N4 C2 SINGLE n 1.357 0.0200 1.357 0.0200 +9JG C6 N4 SINGLE n 1.458 0.0101 1.458 0.0101 +9JG C8 C6 SINGLE n 1.514 0.0148 1.514 0.0148 +9JG N17 C13 SINGLE y 1.314 0.0100 1.314 0.0100 +9JG C19 N17 DOUBLE y 1.337 0.0127 1.337 0.0127 +9JG C13 C10 DOUBLE y 1.420 0.0200 1.420 0.0200 +9JG N22 C19 SINGLE n 1.401 0.0100 1.401 0.0100 +9JG C25 N22 SINGLE n 1.385 0.0186 1.385 0.0186 +9JG C19 C16 SINGLE y 1.375 0.0200 1.375 0.0200 +9JG C10 C8 SINGLE y 1.427 0.0147 1.427 0.0147 +9JG C10 C12 SINGLE y 1.419 0.0100 1.419 0.0100 +9JG C11 C8 DOUBLE y 1.367 0.0117 1.367 0.0117 +9JG C29 C30 SINGLE n 1.494 0.0200 1.494 0.0200 +9JG C25 N28 SINGLE n 1.342 0.0199 1.342 0.0199 +9JG N28 C29 SINGLE n 1.455 0.0200 1.455 0.0200 +9JG O27 C25 DOUBLE n 1.219 0.0160 1.219 0.0160 +9JG C16 C12 DOUBLE y 1.411 0.0100 1.411 0.0100 +9JG C14 C11 SINGLE y 1.401 0.0100 1.401 0.0100 +9JG C12 C15 SINGLE y 1.427 0.0100 1.427 0.0100 +9JG C15 C14 DOUBLE y 1.375 0.0100 1.375 0.0100 +9JG C15 C18 SINGLE n 1.491 0.0100 1.491 0.0100 +9JG C18 C21 DOUBLE y 1.389 0.0100 1.389 0.0100 +9JG C18 C20 SINGLE y 1.389 0.0100 1.389 0.0100 +9JG C21 C24 SINGLE y 1.381 0.0109 1.381 0.0109 +9JG C23 C20 DOUBLE y 1.381 0.0109 1.381 0.0109 +9JG C24 N26 DOUBLE y 1.332 0.0124 1.332 0.0124 +9JG N26 C23 SINGLE y 1.332 0.0124 1.332 0.0124 +9JG N28 H1 SINGLE n 1.013 0.0120 0.871 0.0200 +9JG C29 H2 SINGLE n 1.092 0.0100 0.981 0.0158 +9JG C29 H3 SINGLE n 1.092 0.0100 0.981 0.0158 +9JG C30 H4 SINGLE n 1.092 0.0100 0.974 0.0137 +9JG C30 H5 SINGLE n 1.092 0.0100 0.974 0.0137 +9JG C30 H6 SINGLE n 1.092 0.0100 0.974 0.0137 +9JG N22 H7 SINGLE n 1.013 0.0120 0.881 0.0200 +9JG C13 H8 SINGLE n 1.085 0.0150 0.940 0.0183 +9JG C16 H9 SINGLE n 1.085 0.0150 0.942 0.0177 +9JG C21 H10 SINGLE n 1.085 0.0150 0.946 0.0200 +9JG C24 H11 SINGLE n 1.085 0.0150 0.944 0.0200 +9JG C23 H12 SINGLE n 1.085 0.0150 0.944 0.0200 +9JG C20 H13 SINGLE n 1.085 0.0150 0.946 0.0200 +9JG C14 H14 SINGLE n 1.085 0.0150 0.946 0.0181 +9JG C11 H15 SINGLE n 1.085 0.0150 0.942 0.0100 +9JG C6 H16 SINGLE n 1.092 0.0100 0.982 0.0100 +9JG C6 H17 SINGLE n 1.092 0.0100 0.982 0.0100 +9JG N4 H18 SINGLE n 1.013 0.0120 0.871 0.0127 +9JG C5 H19 SINGLE n 1.092 0.0100 0.977 0.0200 +9JG C5 H20 SINGLE n 1.092 0.0100 0.977 0.0200 +9JG C9 H21 SINGLE n 1.044 0.0220 0.953 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -142,92 +199,93 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9JG N22 C25 N28 115.265 1.67 -9JG N22 C25 O27 120.495 2.18 -9JG N28 C25 O27 124.240 1.50 -9JG C25 N28 C29 121.738 1.50 -9JG C25 N28 H1 118.855 1.50 -9JG C29 N28 H1 119.407 1.50 -9JG C30 C29 N28 112.535 1.50 -9JG C30 C29 H2 109.375 1.50 -9JG C30 C29 H3 109.375 1.50 -9JG N28 C29 H2 109.030 1.50 -9JG N28 C29 H3 109.030 1.50 -9JG H2 C29 H3 108.054 1.50 -9JG C29 C30 H4 109.548 1.50 -9JG C29 C30 H5 109.548 1.50 -9JG C29 C30 H6 109.548 1.50 -9JG H4 C30 H5 109.415 1.50 -9JG H4 C30 H6 109.415 1.50 -9JG H5 C30 H6 109.415 1.50 -9JG C19 N22 C25 129.819 1.50 -9JG C19 N22 H7 115.316 1.88 -9JG C25 N22 H7 114.865 1.52 -9JG N17 C19 N22 115.608 2.68 -9JG N17 C19 C16 121.256 1.50 -9JG N22 C19 C16 123.135 2.90 -9JG C13 N17 C19 118.726 1.50 -9JG N17 C13 C10 123.154 1.50 -9JG N17 C13 H8 118.478 1.50 -9JG C10 C13 H8 118.368 1.50 -9JG C13 C10 C8 122.371 1.75 -9JG C13 C10 C12 118.122 1.50 -9JG C8 C10 C12 119.507 1.50 -9JG C19 C16 C12 119.655 1.50 -9JG C19 C16 H9 120.819 1.50 -9JG C12 C16 H9 119.526 1.50 -9JG C10 C12 C16 119.087 1.50 -9JG C10 C12 C15 119.440 1.50 -9JG C16 C12 C15 121.473 1.50 -9JG C12 C15 C14 119.088 1.50 -9JG C12 C15 C18 122.314 1.50 -9JG C14 C15 C18 118.598 2.00 -9JG C15 C18 C21 121.521 1.50 -9JG C15 C18 C20 121.521 1.50 -9JG C21 C18 C20 116.958 1.50 -9JG C18 C21 C24 119.465 1.50 -9JG C18 C21 H10 120.435 1.50 -9JG C24 C21 H10 120.100 1.50 -9JG C21 C24 N26 123.785 1.50 -9JG C21 C24 H11 118.335 1.50 -9JG N26 C24 H11 117.879 1.50 -9JG C24 N26 C23 116.543 1.50 -9JG C20 C23 N26 123.785 1.50 -9JG C20 C23 H12 118.335 1.50 -9JG N26 C23 H12 117.879 1.50 -9JG C18 C20 C23 119.465 1.50 -9JG C18 C20 H13 120.435 1.50 -9JG C23 C20 H13 120.100 1.50 -9JG C11 C14 C15 121.536 1.50 -9JG C11 C14 H14 119.717 1.50 -9JG C15 C14 H14 118.747 1.50 -9JG C8 C11 C14 121.354 1.50 -9JG C8 C11 H15 118.906 1.50 -9JG C14 C11 H15 119.739 1.50 -9JG C6 C8 C10 121.063 1.50 -9JG C6 C8 C11 119.862 1.50 -9JG C10 C8 C11 119.074 1.50 -9JG N4 C6 C8 114.094 1.50 -9JG N4 C6 H16 108.967 1.50 -9JG N4 C6 H17 108.967 1.50 -9JG C8 C6 H16 108.807 1.50 -9JG C8 C6 H17 108.807 1.50 -9JG H16 C6 H17 107.656 1.50 -9JG C2 N4 C6 121.228 1.67 -9JG C2 N4 H18 119.716 1.99 -9JG C6 N4 H18 119.057 1.76 -9JG O1 C2 O3 125.010 1.50 -9JG O1 C2 N4 124.806 1.50 -9JG O3 C2 N4 110.184 1.50 -9JG C5 O3 C2 116.852 2.05 -9JG C7 C5 O3 109.080 1.65 -9JG C7 C5 H19 109.570 1.50 -9JG C7 C5 H20 109.570 1.50 -9JG O3 C5 H19 109.875 1.50 -9JG O3 C5 H20 109.875 1.50 -9JG H19 C5 H20 108.277 1.50 -9JG C5 C7 C9 177.445 1.50 -9JG C7 C9 H21 179.396 1.50 +9JG N22 C25 N28 116.849 3.00 +9JG N22 C25 O27 119.882 3.00 +9JG N28 C25 O27 123.268 1.50 +9JG C25 N28 C29 121.985 3.00 +9JG C25 N28 H1 118.892 1.65 +9JG C29 N28 H1 119.122 1.50 +9JG C30 C29 N28 111.802 3.00 +9JG C30 C29 H2 109.303 1.78 +9JG C30 C29 H3 109.303 1.78 +9JG N28 C29 H2 109.225 1.50 +9JG N28 C29 H3 109.225 1.50 +9JG H2 C29 H3 108.050 1.50 +9JG C29 C30 H4 109.516 1.50 +9JG C29 C30 H5 109.516 1.50 +9JG C29 C30 H6 109.516 1.50 +9JG H4 C30 H5 109.405 1.50 +9JG H4 C30 H6 109.405 1.50 +9JG H5 C30 H6 109.405 1.50 +9JG C19 N22 C25 129.154 3.00 +9JG C19 N22 H7 115.483 3.00 +9JG C25 N22 H7 115.364 2.81 +9JG N17 C19 N22 115.399 3.00 +9JG N17 C19 C16 121.201 1.65 +9JG N22 C19 C16 123.400 3.00 +9JG C13 N17 C19 118.702 1.90 +9JG N17 C13 C10 122.893 3.00 +9JG N17 C13 H8 118.762 2.22 +9JG C10 C13 H8 118.345 2.05 +9JG C13 C10 C8 122.317 2.19 +9JG C13 C10 C12 118.233 3.00 +9JG C8 C10 C12 119.450 1.50 +9JG C19 C16 C12 119.978 1.64 +9JG C19 C16 H9 120.665 1.50 +9JG C12 C16 H9 119.357 1.50 +9JG C10 C12 C16 118.994 1.50 +9JG C10 C12 C15 119.172 1.50 +9JG C16 C12 C15 121.834 1.50 +9JG C12 C15 C14 118.914 1.50 +9JG C12 C15 C18 122.516 1.50 +9JG C14 C15 C18 118.570 3.00 +9JG C15 C18 C21 121.621 1.50 +9JG C15 C18 C20 121.621 1.50 +9JG C21 C18 C20 116.758 1.50 +9JG C18 C21 C24 119.516 1.50 +9JG C18 C21 H10 120.395 1.50 +9JG C24 C21 H10 120.089 1.50 +9JG C21 C24 N26 123.744 1.50 +9JG C21 C24 H11 118.292 1.65 +9JG N26 C24 H11 117.965 1.50 +9JG C24 N26 C23 116.723 2.24 +9JG C20 C23 N26 123.744 1.50 +9JG C20 C23 H12 118.292 1.65 +9JG N26 C23 H12 117.965 1.50 +9JG C18 C20 C23 119.516 1.50 +9JG C18 C20 H13 120.395 1.50 +9JG C23 C20 H13 120.089 1.50 +9JG C11 C14 C15 122.474 1.50 +9JG C11 C14 H14 118.765 1.50 +9JG C15 C14 H14 118.761 1.50 +9JG C8 C11 C14 121.114 1.50 +9JG C8 C11 H15 119.011 1.50 +9JG C14 C11 H15 119.874 1.50 +9JG C6 C8 C10 120.405 3.00 +9JG C6 C8 C11 120.721 1.50 +9JG C10 C8 C11 118.874 1.50 +9JG N4 C6 C8 113.241 3.00 +9JG N4 C6 H16 108.922 1.50 +9JG N4 C6 H17 108.922 1.50 +9JG C8 C6 H16 108.959 1.50 +9JG C8 C6 H17 108.959 1.50 +9JG H16 C6 H17 107.742 1.50 +9JG C2 N4 C6 121.548 1.50 +9JG C2 N4 H18 119.572 1.50 +9JG C6 N4 H18 118.880 3.00 +9JG O1 C2 O3 124.986 1.72 +9JG O1 C2 N4 124.921 1.50 +9JG O3 C2 N4 110.094 1.50 +9JG C5 O3 C2 114.856 1.50 +9JG C7 C5 O3 109.601 3.00 +9JG C7 C5 H19 109.724 1.50 +9JG C7 C5 H20 109.724 1.50 +9JG O3 C5 H19 109.183 2.54 +9JG O3 C5 H20 109.183 2.54 +9JG H19 C5 H20 108.267 1.56 +9JG C5 C7 C9 180.000 3.00 +9JG C7 C9 H21 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -238,107 +296,138 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9JG const_33 C10 C12 C16 C19 0.000 10.0 2 -9JG const_17 C10 C12 C15 C14 0.000 10.0 2 -9JG sp2_sp2_19 C12 C15 C18 C21 180.000 5.0 2 -9JG const_13 C11 C14 C15 C12 0.000 10.0 2 -9JG const_39 C15 C18 C21 C24 180.000 10.0 2 -9JG const_59 C15 C18 C20 C23 180.000 10.0 2 -9JG const_41 C18 C21 C24 N26 0.000 10.0 2 -9JG const_45 C21 C24 N26 C23 0.000 10.0 2 -9JG const_47 C20 C23 N26 C24 0.000 10.0 2 -9JG const_49 C18 C20 C23 N26 0.000 10.0 2 -9JG const_sp2_sp2_9 C8 C11 C14 C15 0.000 5.0 2 -9JG sp2_sp2_15 N22 C25 N28 C29 180.000 5.0 2 -9JG sp2_sp2_11 N28 C25 N22 C19 180.000 5.0 2 -9JG const_sp2_sp2_6 C14 C11 C8 C6 180.000 5.0 2 -9JG sp2_sp3_8 C10 C8 C6 N4 -90.000 10.0 6 -9JG sp2_sp3_2 C2 N4 C6 C8 120.000 10.0 6 -9JG sp2_sp2_5 O1 C2 N4 C6 0.000 5.0 2 -9JG sp2_sp2_1 O1 C2 O3 C5 180.000 5.0 2 -9JG sp3_sp3_4 C7 C5 O3 C2 180.000 10.0 3 -9JG sp3_sp3_1 C9 C7 C5 O3 180.000 10.0 3 -9JG other_tor_1 C5 C7 C9 H21 180.000 10.0 1 -9JG sp2_sp3_14 C25 N28 C29 C30 120.000 10.0 6 -9JG sp3_sp3_7 N28 C29 C30 H4 180.000 10.0 3 -9JG sp2_sp2_9 N17 C19 N22 C25 0.000 5.0 2 -9JG const_54 C12 C16 C19 N22 180.000 10.0 2 -9JG const_22 N22 C19 N17 C13 180.000 10.0 2 -9JG const_23 C10 C13 N17 C19 0.000 10.0 2 -9JG const_27 C8 C10 C13 N17 180.000 10.0 2 -9JG const_29 C13 C10 C12 C16 0.000 10.0 2 -9JG const_sp2_sp2_4 C13 C10 C8 C6 0.000 5.0 2 +9JG const_0 C10 C12 C16 C19 0.000 0.0 1 +9JG const_1 C10 C12 C15 C14 0.000 0.0 1 +9JG sp2_sp2_1 C12 C15 C18 C21 180.000 5.0 2 +9JG const_2 C11 C14 C15 C12 0.000 0.0 1 +9JG const_3 C15 C18 C21 C24 180.000 0.0 1 +9JG const_4 C15 C18 C20 C23 180.000 0.0 1 +9JG const_5 C18 C21 C24 N26 0.000 0.0 1 +9JG const_6 C21 C24 N26 C23 0.000 0.0 1 +9JG const_7 C20 C23 N26 C24 0.000 0.0 1 +9JG const_8 C18 C20 C23 N26 0.000 0.0 1 +9JG const_9 C8 C11 C14 C15 0.000 0.0 1 +9JG sp2_sp2_2 N22 C25 N28 C29 180.000 5.0 2 +9JG sp2_sp2_3 N28 C25 N22 C19 180.000 5.0 2 +9JG const_10 C14 C11 C8 C6 180.000 0.0 1 +9JG sp2_sp3_1 C10 C8 C6 N4 -90.000 20.0 6 +9JG sp2_sp3_2 C2 N4 C6 C8 120.000 20.0 6 +9JG sp2_sp2_4 O1 C2 N4 C6 0.000 5.0 2 +9JG sp2_sp2_5 O1 C2 O3 C5 180.000 5.0 2 +9JG sp2_sp3_3 C7 C5 O3 C2 180.000 20.0 3 +9JG sp2_sp3_4 C25 N28 C29 C30 120.000 20.0 6 +9JG sp3_sp3_1 N28 C29 C30 H4 180.000 10.0 3 +9JG sp2_sp2_6 N17 C19 N22 C25 0.000 5.0 2 +9JG const_11 C12 C16 C19 N22 180.000 0.0 1 +9JG const_12 N22 C19 N17 C13 180.000 0.0 1 +9JG const_13 C10 C13 N17 C19 0.000 0.0 1 +9JG const_14 C8 C10 C13 N17 180.000 0.0 1 +9JG const_15 C13 C10 C12 C16 0.000 0.0 1 +9JG const_16 C13 C10 C8 C6 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -9JG plan-1 C10 0.020 -9JG plan-1 C11 0.020 -9JG plan-1 C12 0.020 -9JG plan-1 C13 0.020 -9JG plan-1 C14 0.020 -9JG plan-1 C15 0.020 -9JG plan-1 C16 0.020 -9JG plan-1 C18 0.020 -9JG plan-1 C19 0.020 -9JG plan-1 C6 0.020 -9JG plan-1 C8 0.020 -9JG plan-1 H14 0.020 -9JG plan-1 H15 0.020 -9JG plan-1 H8 0.020 -9JG plan-1 H9 0.020 -9JG plan-1 N17 0.020 -9JG plan-1 N22 0.020 -9JG plan-2 C15 0.020 -9JG plan-2 C18 0.020 -9JG plan-2 C20 0.020 -9JG plan-2 C21 0.020 -9JG plan-2 C23 0.020 -9JG plan-2 C24 0.020 -9JG plan-2 H10 0.020 -9JG plan-2 H11 0.020 -9JG plan-2 H12 0.020 -9JG plan-2 H13 0.020 -9JG plan-2 N26 0.020 -9JG plan-3 C25 0.020 -9JG plan-3 N22 0.020 -9JG plan-3 N28 0.020 -9JG plan-3 O27 0.020 -9JG plan-4 C25 0.020 -9JG plan-4 C29 0.020 -9JG plan-4 H1 0.020 -9JG plan-4 N28 0.020 -9JG plan-5 C19 0.020 -9JG plan-5 C25 0.020 -9JG plan-5 H7 0.020 -9JG plan-5 N22 0.020 -9JG plan-6 C2 0.020 -9JG plan-6 C6 0.020 -9JG plan-6 H18 0.020 -9JG plan-6 N4 0.020 -9JG plan-7 C2 0.020 -9JG plan-7 N4 0.020 -9JG plan-7 O1 0.020 -9JG plan-7 O3 0.020 +9JG plan-1 C10 0.020 +9JG plan-1 C12 0.020 +9JG plan-1 C13 0.020 +9JG plan-1 C15 0.020 +9JG plan-1 C16 0.020 +9JG plan-1 C19 0.020 +9JG plan-1 C8 0.020 +9JG plan-1 H8 0.020 +9JG plan-1 H9 0.020 +9JG plan-1 N17 0.020 +9JG plan-1 N22 0.020 +9JG plan-2 C10 0.020 +9JG plan-2 C11 0.020 +9JG plan-2 C12 0.020 +9JG plan-2 C13 0.020 +9JG plan-2 C14 0.020 +9JG plan-2 C15 0.020 +9JG plan-2 C16 0.020 +9JG plan-2 C18 0.020 +9JG plan-2 C6 0.020 +9JG plan-2 C8 0.020 +9JG plan-2 H14 0.020 +9JG plan-2 H15 0.020 +9JG plan-3 C15 0.020 +9JG plan-3 C18 0.020 +9JG plan-3 C20 0.020 +9JG plan-3 C21 0.020 +9JG plan-3 C23 0.020 +9JG plan-3 C24 0.020 +9JG plan-3 H10 0.020 +9JG plan-3 H11 0.020 +9JG plan-3 H12 0.020 +9JG plan-3 H13 0.020 +9JG plan-3 N26 0.020 +9JG plan-4 C25 0.020 +9JG plan-4 N22 0.020 +9JG plan-4 N28 0.020 +9JG plan-4 O27 0.020 +9JG plan-5 C25 0.020 +9JG plan-5 C29 0.020 +9JG plan-5 H1 0.020 +9JG plan-5 N28 0.020 +9JG plan-6 C19 0.020 +9JG plan-6 C25 0.020 +9JG plan-6 H7 0.020 +9JG plan-6 N22 0.020 +9JG plan-7 C2 0.020 +9JG plan-7 C6 0.020 +9JG plan-7 H18 0.020 +9JG plan-7 N4 0.020 +9JG plan-8 C2 0.020 +9JG plan-8 N4 0.020 +9JG plan-8 O1 0.020 +9JG plan-8 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9JG ring-1 C19 YES +9JG ring-1 N17 YES +9JG ring-1 C13 YES +9JG ring-1 C10 YES +9JG ring-1 C16 YES +9JG ring-1 C12 YES +9JG ring-2 C10 YES +9JG ring-2 C12 YES +9JG ring-2 C15 YES +9JG ring-2 C14 YES +9JG ring-2 C11 YES +9JG ring-2 C8 YES +9JG ring-3 C18 YES +9JG ring-3 C21 YES +9JG ring-3 C24 YES +9JG ring-3 N26 YES +9JG ring-3 C23 YES +9JG ring-3 C20 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -9JG InChI InChI 1.03 InChI=1S/C22H21N5O3/c1-3-11-30-22(29)26-13-16-5-6-17(15-7-9-23-10-8-15)18-12-20(25-14-19(16)18)27-21(28)24-4-2/h1,5-10,12,14H,4,11,13H2,2H3,(H,26,29)(H2,24,25,27,28) -9JG InChIKey InChI 1.03 BRRCVBAIWLLLPK-UHFFFAOYSA-N -9JG SMILES_CANONICAL CACTVS 3.385 CCNC(=O)Nc1cc2c(ccc(CNC(=O)OCC#C)c2cn1)c3ccncc3 -9JG SMILES CACTVS 3.385 CCNC(=O)Nc1cc2c(ccc(CNC(=O)OCC#C)c2cn1)c3ccncc3 -9JG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CCNC(=O)Nc1cc2c(ccc(c2cn1)CNC(=O)OCC#C)c3ccncc3 -9JG SMILES "OpenEye OEToolkits" 2.0.6 CCNC(=O)Nc1cc2c(ccc(c2cn1)CNC(=O)OCC#C)c3ccncc3 +9JG InChI InChI 1.03 "InChI=1S/C22H21N5O3/c1-3-11-30-22(29)26-13-16-5-6-17(15-7-9-23-10-8-15)18-12-20(25-14-19(16)18)27-21(28)24-4-2/h1,5-10,12,14H,4,11,13H2,2H3,(H,26,29)(H2,24,25,27,28)" +9JG InChIKey InChI 1.03 BRRCVBAIWLLLPK-UHFFFAOYSA-N +9JG SMILES_CANONICAL CACTVS 3.385 "CCNC(=O)Nc1cc2c(ccc(CNC(=O)OCC#C)c2cn1)c3ccncc3" +9JG SMILES CACTVS 3.385 "CCNC(=O)Nc1cc2c(ccc(CNC(=O)OCC#C)c2cn1)c3ccncc3" +9JG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCNC(=O)Nc1cc2c(ccc(c2cn1)CNC(=O)OCC#C)c3ccncc3" +9JG SMILES "OpenEye OEToolkits" 2.0.6 "CCNC(=O)Nc1cc2c(ccc(c2cn1)CNC(=O)OCC#C)c3ccncc3" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -9JG acedrg 243 "dictionary generator" -9JG acedrg_database 11 "data source" -9JG rdkit 2017.03.2 "Chemoinformatics tool" -9JG refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9JG acedrg 326 "dictionary generator" +9JG acedrg_database 12 "data source" +9JG rdkit 2023.03.3 "Chemoinformatics tool" +9JG servalcat 0.4.120 'optimization tool' diff --git a/9/9JM.cif b/9/9JM.cif index 239b31da3..210cdc166 100644 --- a/9/9JM.cif +++ b/9/9JM.cif @@ -7,240 +7,348 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -9JM 9JM . NON-POLYMER 102 66 . +9JM 9JM "[[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-4-[[5-[4-cyano-2-[(~{E})-hydroxyiminomethyl]phenoxy]-1-oxidanyl-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]oxy]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate" NON-POLYMER 102 66 . data_comp_9JM loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9JM C3 C CH2 0 -4.234 1.840 0.951 -9JM C4 C CR56 0 -4.068 0.424 0.461 -9JM C5 C CR56 0 -3.950 0.409 -0.926 -9JM C12 C CR16 0 -3.794 -0.789 -1.604 -9JM C13 C CR16 0 -3.747 -1.981 -0.889 -9JM C14 C CR6 0 -3.869 -1.968 0.499 -9JM C17 C CR6 0 -4.385 -3.453 2.437 -9JM C18 C CR6 0 -3.598 -4.072 3.414 -9JM C19 C CR16 0 -4.161 -4.356 4.656 -9JM C20 C CR6 0 -5.487 -4.031 4.917 -9JM C21 C CR16 0 -6.259 -3.419 3.938 -9JM O2A O OP -1 3.964 4.474 -5.412 -9JM PA P P 0 4.456 4.294 -4.014 -9JM O1A O O 0 5.931 4.253 -3.784 -9JM O5B O O2 0 3.778 2.988 -3.375 -9JM C5B C CH2 0 4.475 1.716 -3.443 -9JM C4B C CH1 0 3.496 0.599 -3.178 -9JM O4B O O2 0 3.213 0.544 -1.755 -9JM C1B C CH1 0 3.187 -0.803 -1.346 -9JM N9A N NR5 0 3.412 -0.906 0.097 -9JM C8A C CR15 0 3.895 -2.014 0.751 -9JM N7A N NRD5 0 3.995 -1.859 2.047 -9JM C5A C CR56 0 3.536 -0.571 2.274 -9JM C6A C CR6 0 3.389 0.187 3.456 -9JM N6A N NH2 0 3.700 -0.268 4.667 -9JM N1A N NRD6 0 2.898 1.448 3.342 -9JM C2A C CR16 0 2.584 1.900 2.118 -9JM N3A N NRD6 0 2.682 1.279 0.942 -9JM C4A C CR56 0 3.169 0.029 1.080 -9JM C2B C CH1 0 4.253 -1.469 -2.209 -9JM O2B O OH1 0 5.567 -1.193 -1.772 -9JM C3B C CH1 0 3.965 -0.815 -3.564 -9JM O3B O OH1 0 2.954 -1.524 -4.270 -9JM O3 O O2 0 3.825 5.446 -3.093 -9JM PN P P 0 3.769 5.656 -1.504 -9JM O1N O OP -1 5.077 5.235 -0.920 -9JM O2N O O 0 3.283 7.039 -1.220 -9JM O5D O O2 0 2.636 4.597 -1.088 -9JM C5D C CH2 0 1.300 4.744 -1.634 -9JM C4D C CH1 0 0.381 3.740 -0.984 -9JM O4D O O2 0 0.714 2.418 -1.464 -9JM C3D C CH1 0 -1.118 3.930 -1.260 -9JM O3D O OH1 0 -1.734 4.708 -0.241 -9JM C2D C CH1 0 -1.631 2.487 -1.282 -9JM O2D O O2 0 -2.807 2.385 -2.084 -9JM C1D C CH1 0 -0.459 1.732 -1.900 -9JM N1N N NR6 1 -0.376 0.304 -1.456 -9JM C2N C CR16 0 -0.168 -0.005 -0.117 -9JM C6N C CR16 0 -0.500 -0.715 -2.365 -9JM C5N C CR16 0 -0.526 -2.038 -1.965 -9JM C4N C CR16 0 -0.352 -2.353 -0.627 -9JM C3N C CR6 0 -0.233 -1.329 0.321 -9JM C7N C C 0 -0.179 -1.610 1.803 -9JM O7N O O 0 -0.968 -1.037 2.551 -9JM N7N N NH2 0 0.729 -2.472 2.240 -9JM B1 B B -1 -4.042 1.930 -1.434 -9JM O2 O O2 0 -4.323 2.669 -0.214 -9JM C15 C CR16 0 -4.019 -0.767 1.184 -9JM C22 C CR16 0 -5.709 -3.137 2.701 -9JM C23 C CSP 0 -6.056 -4.331 6.209 -9JM O1 O OH1 0 -5.194 2.108 -2.315 -9JM C1 C C1 0 -2.209 -4.423 3.159 -9JM N2 N N 0 -1.911 -5.461 2.488 -9JM O6 O OH1 0 -0.900 -5.212 1.554 -9JM N7 N N 0 -6.477 -4.560 7.247 -9JM O4 O O2 0 -3.809 -3.177 1.194 -9JM H1 H H 0 -5.048 1.925 1.489 -9JM H2 H H 0 -3.467 2.107 1.498 -9JM H3 H H 0 -3.716 -0.786 -2.546 -9JM H4 H H 0 -3.638 -2.797 -1.349 -9JM H5 H H 0 -3.631 -4.774 5.321 -9JM H6 H H 0 -7.158 -3.196 4.110 -9JM H8 H H 0 5.197 1.693 -2.768 -9JM H9 H H 0 4.878 1.600 -4.339 -9JM H10 H H 0 2.664 0.804 -3.657 -9JM H11 H H 0 2.312 -1.196 -1.566 -9JM H12 H H 0 4.142 -2.807 0.308 -9JM H13 H H 0 3.161 -0.113 5.341 -9JM H14 H H 0 4.441 -0.722 4.784 -9JM H15 H H 0 2.247 2.782 2.085 -9JM H16 H H 0 4.101 -2.451 -2.257 -9JM H17 H H 0 5.872 -1.868 -1.357 -9JM H18 H H 0 4.793 -0.767 -4.107 -9JM H19 H H 0 2.855 -1.169 -5.035 -9JM H21 H H 0 1.317 4.594 -2.611 -9JM H22 H H 0 0.966 5.659 -1.463 -9JM H23 H H 0 0.535 3.767 -0.015 -9JM H24 H H 0 -1.254 4.355 -2.146 -9JM H25 H H 0 -2.569 4.743 -0.392 -9JM H26 H H 0 -1.798 2.180 -0.363 -9JM H27 H H 0 -0.514 1.774 -2.887 -9JM H28 H H 0 0.010 0.681 0.502 -9JM H29 H H 0 -0.566 -0.488 -3.276 -9JM H30 H H 0 -0.661 -2.715 -2.606 -9JM H31 H H 0 -0.315 -3.255 -0.357 -9JM H32 H H 0 1.289 -2.866 1.675 -9JM H33 H H 0 0.782 -2.662 3.106 -9JM H34 H H 0 -4.098 -0.750 2.120 -9JM H35 H H 0 -6.234 -2.719 2.040 -9JM H36 H H 0 -5.076 1.663 -3.027 -9JM H37 H H 0 -1.524 -3.872 3.500 -9JM H38 H H 0 -0.559 -5.984 1.384 +9JM C3 C1 C CH2 0 -6.761 -1.900 -3.139 +9JM C4 C2 C CR56 0 -6.895 -1.043 -1.921 +9JM C5 C3 C CR56 0 -5.869 -1.340 -1.030 +9JM C12 C4 C CR16 0 -5.788 -0.677 0.177 +9JM C13 C5 C CR16 0 -6.717 0.302 0.487 +9JM C14 C6 C CR6 0 -7.764 0.566 -0.389 +9JM C17 C7 C CR6 0 -9.227 2.138 1.009 +9JM C18 C8 C CR6 0 -9.810 3.433 0.907 +9JM C19 C9 C CR16 0 -10.338 4.011 2.067 +9JM C20 C10 C CR6 0 -10.353 3.314 3.266 +9JM C21 C11 C CR16 0 -9.829 2.039 3.334 +9JM O2A O1 O OP -1 3.464 4.386 -2.594 +9JM PA P1 P P 0 3.719 3.230 -1.697 +9JM O1A O2 O O 0 3.441 3.384 -0.246 +9JM O5B O3 O O2 0 5.199 2.675 -1.954 +9JM C5B C12 C CH2 0 6.299 3.283 -1.222 +9JM C4B C13 C CH1 0 6.705 2.368 -0.090 +9JM O4B O4 O O2 0 7.350 1.196 -0.631 +9JM C1B C14 C CH1 0 8.357 0.724 0.260 +9JM N9A N1 N NH0 0 9.641 0.667 -0.444 +9JM C8A C15 C CR15 0 10.056 1.371 -1.546 +9JM N7A N2 N N20 0 11.277 1.084 -1.927 +9JM C5A C16 C CR56 0 11.697 0.129 -1.012 +9JM C6A C17 C CR6 0 12.909 -0.575 -0.875 +9JM N6A N3 N NH2 0 13.954 -0.417 -1.689 +9JM N1A N4 N N20 0 13.003 -1.458 0.149 +9JM C2A C18 C CR16 0 11.952 -1.611 0.963 +9JM N3A N5 N N20 0 10.769 -1.006 0.929 +9JM C4A C19 C CR56 0 10.700 -0.136 -0.094 +9JM C2B C20 C CH1 0 8.378 1.665 1.472 +9JM O2B O5 O OH1 0 7.670 1.108 2.563 +9JM C3B C21 C CH1 0 7.721 2.935 0.910 +9JM O3B O6 O OH1 0 7.076 3.694 1.928 +9JM O3 O7 O O2 0 2.886 1.966 -2.215 +9JM PN P2 P P 0 3.112 0.384 -2.053 +9JM O1N O8 O OP -1 3.486 0.104 -0.642 +9JM O2N O9 O O 0 4.061 -0.049 -3.110 +9JM O5D O10 O O2 0 1.668 -0.224 -2.382 +9JM C5D C22 C CH2 0 0.560 0.139 -1.515 +9JM C4D C23 C CH1 0 -0.618 -0.757 -1.814 +9JM O4D O11 O O2 0 -0.304 -2.118 -1.434 +9JM C3D C24 C CH1 0 -1.922 -0.420 -1.083 +9JM O3D O12 O OH1 0 -2.642 0.558 -1.826 +9JM C2D C25 C CH1 0 -2.624 -1.781 -0.987 +9JM O2D O13 O O2 0 -3.579 -1.997 -2.030 +9JM C1D C26 C CH1 0 -1.474 -2.799 -1.032 +9JM N1N N6 N NH0 1 -1.241 -3.486 0.289 +9JM C2N C27 C CR16 0 -1.853 -4.690 0.500 +9JM C6N C28 C CR16 0 -0.472 -2.953 1.277 +9JM C5N C29 C CR16 0 -0.296 -3.611 2.466 +9JM C4N C30 C CR16 0 -0.908 -4.834 2.683 +9JM C3N C31 C CR6 0 -1.707 -5.410 1.694 +9JM C7N C32 C C 0 -2.367 -6.751 1.965 +9JM O7N O14 O O 0 -2.119 -7.341 3.020 +9JM N7N N7 N NH2 0 -3.192 -7.288 1.060 +9JM B1 B1 B B -1 -4.941 -2.504 -1.672 +9JM O2 O15 O O2 0 -5.682 -2.806 -2.875 +9JM C15 C33 C CR16 0 -7.829 -0.065 -1.618 +9JM C22 C34 C CR16 0 -9.299 1.450 2.213 +9JM C23 C35 C CSP 0 -10.919 3.927 4.444 +9JM O1 O16 O OH1 0 -4.966 -3.666 -0.794 +9JM C1 C36 C C1 0 -9.777 4.174 -0.355 +9JM N2 N8 N N20 0 -10.319 5.322 -0.484 +9JM O6 O17 O OH1 0 -10.164 5.850 -1.771 +9JM N7 N9 N NSP 0 -11.364 4.410 5.379 +9JM O4 O18 O O 0 -8.723 1.555 -0.170 +9JM H1 H1 H H 0 -7.590 -2.395 -3.305 +9JM H2 H2 H H 0 -6.563 -1.352 -3.927 +9JM H3 H3 H H 0 -5.086 -0.884 0.777 +9JM H4 H4 H H 0 -6.661 0.750 1.312 +9JM H5 H5 H H 0 -10.699 4.885 2.027 +9JM H6 H6 H H 0 -9.839 1.564 4.147 +9JM H8 H8 H H 0 6.024 4.167 -0.860 +9JM H9 H9 H H 0 7.070 3.420 -1.829 +9JM H10 H10 H H 0 5.882 2.093 0.392 +9JM H11 H11 H H 0 8.108 -0.211 0.572 +9JM H12 H12 H H 0 9.512 2.000 -1.989 +9JM H13 H13 H H 0 14.692 -0.881 -1.559 +9JM H14 H14 H H 0 13.907 0.153 -2.358 +9JM H15 H15 H H 0 12.067 -2.239 1.661 +9JM H16 H16 H H 0 9.315 1.856 1.732 +9JM H17 H17 H H 0 8.125 0.507 2.938 +9JM H18 H18 H H 0 8.402 3.496 0.453 +9JM H19 H19 H H 0 6.842 4.448 1.635 +9JM H21 H21 H H 0 0.310 1.087 -1.670 +9JM H22 H22 H H 0 0.823 0.035 -0.565 +9JM H23 H23 H H 0 -0.780 -0.731 -2.793 +9JM H24 H24 H H 0 -1.746 -0.087 -0.164 +9JM H25 H25 H H 0 -3.305 0.833 -1.388 +9JM H26 H26 H H 0 -3.075 -1.841 -0.108 +9JM H27 H27 H H 0 -1.648 -3.493 -1.743 +9JM H28 H28 H H 0 -2.382 -5.041 -0.190 +9JM H29 H29 H H 0 -0.063 -2.124 1.124 +9JM H30 H30 H H 0 0.249 -3.217 3.133 +9JM H31 H31 H H 0 -0.777 -5.276 3.507 +9JM H32 H32 H H 0 -3.539 -8.079 1.225 +9JM H33 H33 H H 0 -3.427 -6.898 0.316 +9JM H34 H34 H H 0 -8.527 0.122 -2.223 +9JM H35 H35 H H 0 -8.939 0.583 2.276 +9JM H36 H36 H H 0 -4.802 -3.500 0.020 +9JM H37 H37 H H 0 -9.336 3.792 -1.096 +9JM H38 H38 H H 0 -10.561 6.619 -1.752 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9JM C3 C[5](C[5,6a]C[5,6a]C[6a])(O[5]B[5])(H)2{1|H<1>,2|C<3>,2|O<2>} +9JM C4 C[5,6a](C[5,6a]C[6a]B[5])(C[6a]C[6a]H)(C[5]O[5]HH){1|C<3>,1|H<1>,3|O<2>} +9JM C5 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(B[5]O[5]OO){1|C<3>,4|H<1>} +9JM C12 C[6a](C[5,6a]C[5,6a]B[5])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,4|O<2>} +9JM C13 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]O)(H){1|B<4>,1|C<3>,1|H<1>} +9JM C14 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(OC[6a]){1|C<3>,1|C<4>,1|H<1>} +9JM C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC[6a]){1|C<3>,2|H<1>} +9JM C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHN){1|C<2>,1|C<3>,1|H<1>} +9JM C19 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|O<2>} +9JM C20 C[6a](C[6a]C[6a]H)2(CN){1|H<1>,2|C<3>} +9JM C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +9JM O2A O(PO3) +9JM PA P(OC)(OP)(O)2 +9JM O1A O(PO3) +9JM O5B O(CC[5]HH)(PO3) +9JM C5B C(C[5]C[5]O[5]H)(OP)(H)2 +9JM C4B C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +9JM O4B O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +9JM C1B C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +9JM N9A N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +9JM C8A C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +9JM N7A N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +9JM C5A C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +9JM C6A C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +9JM N6A N(C[6a]C[5a,6a]N[6a])(H)2 +9JM N1A N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +9JM C2A C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +9JM N3A N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +9JM C4A C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +9JM C2B C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +9JM O2B O(C[5]C[5]2H)(H) +9JM C3B C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +9JM O3B O(C[5]C[5]2H)(H) +9JM O3 O(PO3)2 +9JM PN P(OC)(OP)(O)2 +9JM O1N O(PO3) +9JM O2N O(PO3) +9JM O5D O(CC[5]HH)(PO3) +9JM C5D C(C[5]C[5]O[5]H)(OP)(H)2 +9JM C4D C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +9JM O4D O[5](C[5]N[6a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +9JM C3D C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +9JM O3D O(C[5]C[5]2H)(H) +9JM C2D C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(OB[5])(H){1|C<4>,1|H<1>,2|C<3>} +9JM O2D O(B[5]C[5,6a]O[5]O)(C[5]C[5]2H) +9JM C1D C[5](N[6a]C[6a]2)(C[5]C[5]HO)(O[5]C[5])(H){1|C<4>,1|O<2>,2|C<3>,4|H<1>} +9JM N1N N[6a](C[5]C[5]O[5]H)(C[6a]C[6a]H)2{1|O<2>,2|C<3>,2|C<4>,2|H<1>} +9JM C2N C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>} +9JM C6N C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>} +9JM C5N C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<4>,2|C<3>} +9JM C4N C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|N<3>,2|H<1>} +9JM C3N C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CNO){1|C<3>,1|C<4>,1|H<1>} +9JM C7N C(C[6a]C[6a]2)(NHH)(O) +9JM O7N O(CC[6a]N) +9JM N7N N(CC[6a]O)(H)2 +9JM B1 B[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OC[5])(OH){2|C<3>,3|H<1>} +9JM O2 O[5](B[5]C[5,6a]OO)(C[5]C[5,6a]HH){2|C<3>} +9JM C15 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]O)(H){1|B<4>,1|C<3>,1|O<2>,3|H<1>} +9JM C22 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,2|C<3>} +9JM C23 C(C[6a]C[6a]2)(N) +9JM O1 O(B[5]C[5,6a]O[5]O)(H) +9JM C1 C(C[6a]C[6a]2)(NO)(H) +9JM N2 N(CC[6a]H)(OH) +9JM O6 O(NC)(H) +9JM N7 N(CC[6a]) +9JM O4 O(C[6a]C[6a]2)2 +9JM H1 H(C[5]C[5,6a]O[5]H) +9JM H2 H(C[5]C[5,6a]O[5]H) +9JM H3 H(C[6a]C[5,6a]C[6a]) +9JM H4 H(C[6a]C[6a]2) +9JM H5 H(C[6a]C[6a]2) +9JM H6 H(C[6a]C[6a]2) +9JM H8 H(CC[5]HO) +9JM H9 H(CC[5]HO) +9JM H10 H(C[5]C[5]O[5]C) +9JM H11 H(C[5]N[5a]C[5]O[5]) +9JM H12 H(C[5a]N[5a]2) +9JM H13 H(NC[6a]H) +9JM H14 H(NC[6a]H) +9JM H15 H(C[6a]N[6a]2) +9JM H16 H(C[5]C[5]2O) +9JM H17 H(OC[5]) +9JM H18 H(C[5]C[5]2O) +9JM H19 H(OC[5]) +9JM H21 H(CC[5]HO) +9JM H22 H(CC[5]HO) +9JM H23 H(C[5]C[5]O[5]C) +9JM H24 H(C[5]C[5]2O) +9JM H25 H(OC[5]) +9JM H26 H(C[5]C[5]2O) +9JM H27 H(C[5]N[6a]C[5]O[5]) +9JM H28 H(C[6a]C[6a]N[6a]) +9JM H29 H(C[6a]C[6a]N[6a]) +9JM H30 H(C[6a]C[6a]2) +9JM H31 H(C[6a]C[6a]2) +9JM H32 H(NCH) +9JM H33 H(NCH) +9JM H34 H(C[6a]C[5,6a]C[6a]) +9JM H35 H(C[6a]C[6a]2) +9JM H36 H(OB[5]) +9JM H37 H(CC[6a]N) +9JM H38 H(ON) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9JM C2B O2B SINGLE n 1.411 0.010 1.411 0.010 -9JM C3B O3B SINGLE n 1.422 0.010 1.422 0.010 -9JM PA O1A DOUBLE n 1.493 0.012 1.493 0.012 -9JM C2B C3B SINGLE n 1.531 0.010 1.531 0.010 -9JM C4B C3B SINGLE n 1.535 0.010 1.535 0.010 -9JM C1B C2B SINGLE n 1.525 0.010 1.525 0.010 -9JM O2A PA SINGLE n 1.493 0.012 1.493 0.012 -9JM PA O5B SINGLE n 1.604 0.014 1.604 0.014 -9JM PA O3 SINGLE n 1.604 0.014 1.604 0.014 -9JM O5B C5B SINGLE n 1.450 0.017 1.450 0.017 -9JM C5B C4B SINGLE n 1.509 0.010 1.509 0.010 -9JM C4B O4B SINGLE n 1.451 0.010 1.451 0.010 -9JM C1B N9A SINGLE n 1.458 0.010 1.458 0.010 -9JM O4B C1B SINGLE n 1.409 0.010 1.409 0.010 -9JM O3 PN SINGLE n 1.604 0.014 1.604 0.014 -9JM PN O2N DOUBLE n 1.493 0.012 1.493 0.012 -9JM N3A C4A DOUBLE y 1.343 0.010 1.343 0.010 -9JM C2A N3A SINGLE y 1.330 0.010 1.330 0.010 -9JM N9A C4A SINGLE y 1.374 0.010 1.374 0.010 -9JM N9A C8A SINGLE y 1.372 0.010 1.372 0.010 -9JM C5A C4A SINGLE y 1.381 0.010 1.381 0.010 -9JM N1A C2A DOUBLE y 1.339 0.010 1.339 0.010 -9JM C8A N7A DOUBLE y 1.310 0.010 1.310 0.010 -9JM PN O1N SINGLE n 1.493 0.012 1.493 0.012 -9JM PN O5D SINGLE n 1.604 0.014 1.604 0.014 -9JM C6A N1A SINGLE y 1.354 0.010 1.354 0.010 -9JM N7A C5A SINGLE y 1.388 0.010 1.388 0.010 -9JM C5A C6A DOUBLE y 1.408 0.010 1.408 0.010 -9JM C6A N6A SINGLE n 1.330 0.010 1.330 0.010 -9JM O5D C5D SINGLE n 1.450 0.017 1.450 0.017 -9JM C5D C4D SINGLE n 1.509 0.010 1.509 0.010 -9JM C7N N7N SINGLE n 1.325 0.011 1.325 0.011 -9JM N2 O6 SINGLE n 1.399 0.010 1.399 0.010 -9JM C4D O4D SINGLE n 1.443 0.012 1.443 0.012 -9JM C4D C3D SINGLE n 1.535 0.010 1.535 0.010 -9JM C7N O7N DOUBLE n 1.229 0.011 1.229 0.011 -9JM C3N C7N SINGLE n 1.508 0.011 1.508 0.011 -9JM C1 N2 DOUBLE n 1.271 0.011 1.271 0.011 -9JM C3 O2 SINGLE n 1.428 0.012 1.428 0.012 -9JM C3 C4 SINGLE n 1.505 0.010 1.505 0.010 -9JM O4D C1D SINGLE n 1.424 0.019 1.424 0.019 -9JM C18 C1 SINGLE n 1.454 0.013 1.454 0.013 -9JM C3D C2D SINGLE n 1.533 0.010 1.533 0.010 -9JM C3D O3D SINGLE n 1.422 0.010 1.422 0.010 -9JM C2N C3N DOUBLE n 1.389 0.016 1.389 0.016 -9JM N1N C2N SINGLE n 1.374 0.020 1.374 0.020 -9JM C4 C15 SINGLE y 1.389 0.010 1.389 0.010 -9JM C14 C15 DOUBLE y 1.382 0.010 1.382 0.010 -9JM C4N C3N SINGLE n 1.388 0.018 1.388 0.018 -9JM B1 O2 SINGLE n 1.453 0.020 1.453 0.020 -9JM C4 C5 DOUBLE y 1.389 0.011 1.389 0.011 -9JM C2D C1D SINGLE n 1.526 0.013 1.526 0.013 -9JM C2D O2D SINGLE n 1.422 0.013 1.422 0.013 -9JM C1D N1N SINGLE n 1.492 0.013 1.492 0.013 -9JM C14 O4 SINGLE n 1.388 0.013 1.388 0.013 -9JM C17 O4 SINGLE n 1.392 0.012 1.392 0.012 -9JM N1N C6N DOUBLE n 1.356 0.020 1.356 0.020 -9JM C17 C18 DOUBLE y 1.392 0.010 1.392 0.010 -9JM C18 C19 SINGLE y 1.388 0.011 1.388 0.011 -9JM C13 C14 SINGLE y 1.387 0.014 1.387 0.014 -9JM C5N C4N DOUBLE n 1.375 0.017 1.375 0.017 -9JM C5 B1 SINGLE n 1.614 0.016 1.614 0.016 -9JM C5 C12 SINGLE y 1.381 0.014 1.381 0.014 -9JM O2D B1 SINGLE n 1.456 0.020 1.456 0.020 -9JM B1 O1 SINGLE n 1.463 0.020 1.463 0.020 -9JM C17 C22 SINGLE y 1.382 0.010 1.382 0.010 -9JM C19 C20 DOUBLE y 1.387 0.010 1.387 0.010 -9JM C12 C13 DOUBLE y 1.389 0.010 1.389 0.010 -9JM C6N C5N SINGLE n 1.377 0.014 1.377 0.014 -9JM C21 C22 DOUBLE y 1.379 0.010 1.379 0.010 -9JM C20 C21 SINGLE y 1.387 0.010 1.387 0.010 -9JM C20 C23 SINGLE n 1.443 0.010 1.443 0.010 -9JM C23 N7 TRIPLE n 1.143 0.010 1.143 0.010 -9JM C3 H1 SINGLE n 1.089 0.010 0.979 0.014 -9JM C3 H2 SINGLE n 1.089 0.010 0.979 0.014 -9JM C12 H3 SINGLE n 1.082 0.013 0.945 0.010 -9JM C13 H4 SINGLE n 1.082 0.013 0.942 0.017 -9JM C19 H5 SINGLE n 1.082 0.013 0.948 0.015 -9JM C21 H6 SINGLE n 1.082 0.013 0.942 0.018 -9JM C5B H8 SINGLE n 1.089 0.010 0.989 0.020 -9JM C5B H9 SINGLE n 1.089 0.010 0.989 0.020 -9JM C4B H10 SINGLE n 1.089 0.010 0.981 0.020 -9JM C1B H11 SINGLE n 1.089 0.010 0.984 0.020 -9JM C8A H12 SINGLE n 1.082 0.013 0.942 0.017 -9JM N6A H13 SINGLE n 1.016 0.010 0.877 0.020 -9JM N6A H14 SINGLE n 1.016 0.010 0.877 0.020 -9JM C2A H15 SINGLE n 1.082 0.013 0.945 0.020 -9JM C2B H16 SINGLE n 1.089 0.010 0.994 0.020 -9JM O2B H17 SINGLE n 0.970 0.012 0.849 0.020 -9JM C3B H18 SINGLE n 1.089 0.010 0.992 0.020 -9JM O3B H19 SINGLE n 0.970 0.012 0.849 0.020 -9JM C5D H21 SINGLE n 1.089 0.010 0.989 0.020 -9JM C5D H22 SINGLE n 1.089 0.010 0.989 0.020 -9JM C4D H23 SINGLE n 1.089 0.010 0.981 0.020 -9JM C3D H24 SINGLE n 1.089 0.010 0.992 0.020 -9JM O3D H25 SINGLE n 0.970 0.012 0.849 0.020 -9JM C2D H26 SINGLE n 1.089 0.010 0.989 0.020 -9JM C1D H27 SINGLE n 1.089 0.010 0.989 0.019 -9JM C2N H28 SINGLE n 1.082 0.013 0.941 0.016 -9JM C6N H29 SINGLE n 1.082 0.013 0.941 0.017 -9JM C5N H30 SINGLE n 1.082 0.013 0.942 0.017 -9JM C4N H31 SINGLE n 1.082 0.013 0.943 0.020 -9JM N7N H32 SINGLE n 1.016 0.010 0.887 0.020 -9JM N7N H33 SINGLE n 1.016 0.010 0.887 0.020 -9JM C15 H34 SINGLE n 1.082 0.013 0.940 0.012 -9JM C22 H35 SINGLE n 1.082 0.013 0.942 0.017 -9JM O1 H36 SINGLE n 0.970 0.012 0.848 0.020 -9JM C1 H37 SINGLE n 1.082 0.013 0.942 0.016 -9JM O6 H38 SINGLE n 0.970 0.012 0.861 0.020 +9JM C2B O2B SINGLE n 1.412 0.0100 1.412 0.0100 +9JM C3B O3B SINGLE n 1.422 0.0100 1.422 0.0100 +9JM PA O1A DOUBLE n 1.485 0.0100 1.485 0.0100 +9JM C2B C3B SINGLE n 1.532 0.0103 1.532 0.0103 +9JM C4B C3B SINGLE n 1.532 0.0100 1.532 0.0100 +9JM C1B C2B SINGLE n 1.528 0.0100 1.528 0.0100 +9JM O2A PA SINGLE n 1.485 0.0100 1.485 0.0100 +9JM PA O5B SINGLE n 1.598 0.0100 1.598 0.0100 +9JM PA O3 SINGLE n 1.600 0.0185 1.600 0.0185 +9JM O5B C5B SINGLE n 1.445 0.0200 1.445 0.0200 +9JM C5B C4B SINGLE n 1.509 0.0100 1.509 0.0100 +9JM C4B O4B SINGLE n 1.444 0.0100 1.444 0.0100 +9JM C1B N9A SINGLE n 1.462 0.0102 1.462 0.0102 +9JM O4B C1B SINGLE n 1.423 0.0100 1.423 0.0100 +9JM O3 PN SINGLE n 1.600 0.0185 1.600 0.0185 +9JM PN O2N DOUBLE n 1.485 0.0100 1.485 0.0100 +9JM N3A C4A DOUBLE y 1.344 0.0100 1.344 0.0100 +9JM C2A N3A SINGLE y 1.329 0.0100 1.329 0.0100 +9JM N9A C4A SINGLE y 1.374 0.0101 1.374 0.0101 +9JM N9A C8A SINGLE y 1.371 0.0100 1.371 0.0100 +9JM C5A C4A SINGLE y 1.382 0.0100 1.382 0.0100 +9JM N1A C2A DOUBLE y 1.338 0.0100 1.338 0.0100 +9JM C8A N7A DOUBLE y 1.311 0.0100 1.311 0.0100 +9JM PN O1N SINGLE n 1.485 0.0100 1.485 0.0100 +9JM PN O5D SINGLE n 1.598 0.0100 1.598 0.0100 +9JM C6A N1A SINGLE y 1.355 0.0106 1.355 0.0106 +9JM N7A C5A SINGLE y 1.388 0.0100 1.388 0.0100 +9JM C5A C6A DOUBLE y 1.407 0.0100 1.407 0.0100 +9JM C6A N6A SINGLE n 1.332 0.0107 1.332 0.0107 +9JM O5D C5D SINGLE n 1.445 0.0200 1.445 0.0200 +9JM C5D C4D SINGLE n 1.509 0.0100 1.509 0.0100 +9JM C7N N7N SINGLE n 1.330 0.0117 1.330 0.0117 +9JM N2 O6 SINGLE n 1.399 0.0103 1.399 0.0103 +9JM C4D O4D SINGLE n 1.450 0.0100 1.450 0.0100 +9JM C4D C3D SINGLE n 1.532 0.0100 1.532 0.0100 +9JM C7N O7N DOUBLE n 1.232 0.0100 1.232 0.0100 +9JM C3N C7N SINGLE n 1.506 0.0100 1.506 0.0100 +9JM C1 N2 DOUBLE n 1.272 0.0107 1.272 0.0107 +9JM C3 O2 SINGLE n 1.430 0.0130 1.430 0.0130 +9JM C3 C4 SINGLE n 1.494 0.0123 1.494 0.0123 +9JM O4D C1D SINGLE n 1.404 0.0187 1.404 0.0187 +9JM C18 C1 SINGLE n 1.455 0.0118 1.455 0.0118 +9JM C3D C2D SINGLE n 1.529 0.0100 1.529 0.0100 +9JM C3D O3D SINGLE n 1.422 0.0100 1.422 0.0100 +9JM C2N C3N DOUBLE y 1.389 0.0175 1.389 0.0175 +9JM N1N C2N SINGLE y 1.366 0.0193 1.366 0.0193 +9JM C4 C15 SINGLE y 1.384 0.0100 1.384 0.0100 +9JM C14 C15 DOUBLE y 1.382 0.0100 1.382 0.0100 +9JM C4N C3N SINGLE y 1.390 0.0100 1.390 0.0100 +9JM B1 O2 SINGLE n 1.446 0.0200 1.446 0.0200 +9JM C4 C5 DOUBLE y 1.391 0.0109 1.391 0.0109 +9JM C2D C1D SINGLE n 1.526 0.0137 1.526 0.0137 +9JM C2D O2D SINGLE n 1.419 0.0163 1.419 0.0163 +9JM C1D N1N SINGLE n 1.488 0.0147 1.488 0.0147 +9JM C14 O4 SINGLE n 1.388 0.0100 1.388 0.0100 +9JM C17 O4 SINGLE n 1.395 0.0138 1.395 0.0138 +9JM N1N C6N DOUBLE y 1.357 0.0200 1.357 0.0200 +9JM C17 C18 DOUBLE y 1.409 0.0168 1.409 0.0168 +9JM C18 C19 SINGLE y 1.395 0.0100 1.395 0.0100 +9JM C13 C14 SINGLE y 1.389 0.0100 1.389 0.0100 +9JM C5N C4N DOUBLE y 1.382 0.0111 1.382 0.0111 +9JM C5 B1 SINGLE n 1.619 0.0168 1.619 0.0168 +9JM C5 C12 SINGLE y 1.381 0.0124 1.381 0.0124 +9JM O2D B1 SINGLE n 1.474 0.0200 1.474 0.0200 +9JM B1 O1 SINGLE n 1.447 0.0200 1.447 0.0200 +9JM C17 C22 SINGLE y 1.383 0.0114 1.383 0.0114 +9JM C19 C20 DOUBLE y 1.389 0.0100 1.389 0.0100 +9JM C12 C13 DOUBLE y 1.388 0.0107 1.388 0.0107 +9JM C6N C5N SINGLE y 1.371 0.0115 1.371 0.0115 +9JM C21 C22 DOUBLE y 1.374 0.0100 1.374 0.0100 +9JM C20 C21 SINGLE y 1.383 0.0100 1.383 0.0100 +9JM C20 C23 SINGLE n 1.443 0.0100 1.443 0.0100 +9JM C23 N7 TRIPLE n 1.143 0.0104 1.143 0.0104 +9JM C3 H1 SINGLE n 1.092 0.0100 0.980 0.0157 +9JM C3 H2 SINGLE n 1.092 0.0100 0.980 0.0157 +9JM C12 H3 SINGLE n 1.085 0.0150 0.947 0.0100 +9JM C13 H4 SINGLE n 1.085 0.0150 0.942 0.0152 +9JM C19 H5 SINGLE n 1.085 0.0150 0.947 0.0149 +9JM C21 H6 SINGLE n 1.085 0.0150 0.942 0.0182 +9JM C5B H8 SINGLE n 1.092 0.0100 0.991 0.0200 +9JM C5B H9 SINGLE n 1.092 0.0100 0.991 0.0200 +9JM C4B H10 SINGLE n 1.092 0.0100 0.990 0.0200 +9JM C1B H11 SINGLE n 1.092 0.0100 1.016 0.0200 +9JM C8A H12 SINGLE n 1.085 0.0150 0.942 0.0168 +9JM N6A H13 SINGLE n 1.013 0.0120 0.880 0.0200 +9JM N6A H14 SINGLE n 1.013 0.0120 0.880 0.0200 +9JM C2A H15 SINGLE n 1.085 0.0150 0.946 0.0200 +9JM C2B H16 SINGLE n 1.092 0.0100 0.991 0.0200 +9JM O2B H17 SINGLE n 0.972 0.0180 0.839 0.0200 +9JM C3B H18 SINGLE n 1.092 0.0100 0.991 0.0200 +9JM O3B H19 SINGLE n 0.972 0.0180 0.839 0.0200 +9JM C5D H21 SINGLE n 1.092 0.0100 0.991 0.0200 +9JM C5D H22 SINGLE n 1.092 0.0100 0.991 0.0200 +9JM C4D H23 SINGLE n 1.092 0.0100 0.990 0.0200 +9JM C3D H24 SINGLE n 1.092 0.0100 0.991 0.0200 +9JM O3D H25 SINGLE n 0.972 0.0180 0.839 0.0200 +9JM C2D H26 SINGLE n 1.092 0.0100 0.990 0.0134 +9JM C1D H27 SINGLE n 1.092 0.0100 1.007 0.0200 +9JM C2N H28 SINGLE n 1.085 0.0150 0.941 0.0177 +9JM C6N H29 SINGLE n 1.085 0.0150 0.938 0.0200 +9JM C5N H30 SINGLE n 1.085 0.0150 0.947 0.0200 +9JM C4N H31 SINGLE n 1.085 0.0150 0.946 0.0200 +9JM N7N H32 SINGLE n 1.013 0.0120 0.878 0.0200 +9JM N7N H33 SINGLE n 1.013 0.0120 0.878 0.0200 +9JM C15 H34 SINGLE n 1.085 0.0150 0.942 0.0147 +9JM C22 H35 SINGLE n 1.085 0.0150 0.942 0.0176 +9JM O1 H36 SINGLE n 0.972 0.0180 0.846 0.0200 +9JM C1 H37 SINGLE n 1.085 0.0150 0.943 0.0156 +9JM O6 H38 SINGLE n 0.966 0.0059 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -249,192 +357,192 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9JM O2 C3 C4 105.239 1.50 -9JM O2 C3 H1 110.513 1.50 -9JM O2 C3 H2 110.513 1.50 -9JM C4 C3 H1 110.938 1.50 -9JM C4 C3 H2 110.938 1.50 -9JM H1 C3 H2 109.034 1.50 -9JM C3 C4 C15 129.865 1.50 -9JM C3 C4 C5 109.990 2.98 -9JM C15 C4 C5 120.146 1.50 -9JM C4 C5 B1 109.182 2.30 -9JM C4 C5 C12 120.146 1.50 -9JM B1 C5 C12 130.673 2.19 -9JM C5 C12 C13 120.031 1.50 -9JM C5 C12 H3 119.396 1.50 -9JM C13 C12 H3 120.572 1.50 -9JM C14 C13 C12 120.286 1.50 -9JM C14 C13 H4 120.175 1.50 -9JM C12 C13 H4 119.539 1.50 -9JM C15 C14 O4 118.279 1.50 -9JM C15 C14 C13 120.719 1.50 -9JM O4 C14 C13 121.002 3.00 -9JM O4 C17 C18 119.049 2.59 -9JM O4 C17 C22 120.684 2.24 -9JM C18 C17 C22 120.267 1.50 -9JM C1 C18 C17 121.221 1.50 -9JM C1 C18 C19 120.126 1.58 -9JM C17 C18 C19 118.653 1.50 -9JM C18 C19 C20 120.288 1.50 -9JM C18 C19 H5 119.329 1.50 -9JM C20 C19 H5 120.382 1.50 -9JM C19 C20 C21 120.491 1.50 -9JM C19 C20 C23 119.522 1.50 -9JM C21 C20 C23 119.981 1.50 -9JM C22 C21 C20 120.237 1.50 -9JM C22 C21 H6 119.490 1.50 -9JM C20 C21 H6 120.273 1.50 -9JM O1A PA O2A 118.411 2.35 -9JM O1A PA O5B 109.410 1.50 -9JM O1A PA O3 108.816 2.14 -9JM O2A PA O5B 109.410 1.50 -9JM O2A PA O3 108.816 2.14 -9JM O5B PA O3 101.065 1.97 -9JM PA O5B C5B 118.553 2.41 -9JM O5B C5B C4B 109.342 1.50 -9JM O5B C5B H8 109.845 1.50 -9JM O5B C5B H9 109.845 1.50 -9JM C4B C5B H8 109.624 1.50 -9JM C4B C5B H9 109.624 1.50 -9JM H8 C5B H9 108.472 1.50 -9JM C3B C4B C5B 116.008 1.52 -9JM C3B C4B O4B 105.388 1.50 -9JM C3B C4B H10 109.363 1.86 -9JM C5B C4B O4B 109.123 1.50 -9JM C5B C4B H10 108.268 1.50 -9JM O4B C4B H10 108.947 1.50 -9JM C4B O4B C1B 109.903 1.50 -9JM C2B C1B N9A 113.824 1.50 -9JM C2B C1B O4B 106.047 1.50 -9JM C2B C1B H11 109.015 1.50 -9JM N9A C1B O4B 108.477 1.50 -9JM N9A C1B H11 109.561 1.50 -9JM O4B C1B H11 109.807 1.50 -9JM C1B N9A C4A 127.459 1.80 -9JM C1B N9A C8A 126.848 1.91 -9JM C4A N9A C8A 105.693 1.50 -9JM N9A C8A N7A 113.469 1.50 -9JM N9A C8A H12 123.206 1.50 -9JM N7A C8A H12 123.326 1.50 -9JM C8A N7A C5A 104.739 1.50 -9JM C4A C5A N7A 110.486 1.50 -9JM C4A C5A C6A 117.267 1.50 -9JM N7A C5A C6A 132.247 1.50 -9JM N1A C6A C5A 117.409 1.50 -9JM N1A C6A N6A 118.799 1.50 -9JM C5A C6A N6A 123.792 1.50 -9JM C6A N6A H13 119.723 1.50 -9JM C6A N6A H14 119.723 1.50 -9JM H13 N6A H14 120.554 1.88 -9JM C2A N1A C6A 118.521 1.50 -9JM N3A C2A N1A 129.332 1.50 -9JM N3A C2A H15 115.355 1.50 -9JM N1A C2A H15 115.313 1.50 -9JM C4A N3A C2A 110.982 1.50 -9JM N3A C4A N9A 127.895 1.50 -9JM N3A C4A C5A 126.489 1.50 -9JM N9A C4A C5A 105.616 1.50 -9JM O2B C2B C3B 112.782 2.45 -9JM O2B C2B C1B 111.715 2.69 -9JM O2B C2B H16 110.448 1.97 -9JM C3B C2B C1B 101.239 1.50 -9JM C3B C2B H16 110.596 1.51 -9JM C1B C2B H16 110.636 1.70 -9JM C2B O2B H17 109.103 2.13 -9JM O3B C3B C2B 111.581 2.83 -9JM O3B C3B C4B 111.281 2.46 -9JM O3B C3B H18 110.380 1.67 -9JM C2B C3B C4B 102.602 1.50 -9JM C2B C3B H18 110.504 1.75 -9JM C4B C3B H18 110.452 2.54 -9JM C3B O3B H19 108.744 3.00 -9JM PA O3 PN 132.542 3.00 -9JM O3 PN O2N 108.816 2.14 -9JM O3 PN O1N 108.816 2.14 -9JM O3 PN O5D 101.065 1.97 -9JM O2N PN O1N 118.411 2.35 -9JM O2N PN O5D 109.410 1.50 -9JM O1N PN O5D 109.410 1.50 -9JM PN O5D C5D 118.553 2.41 -9JM O5D C5D C4D 109.342 1.50 -9JM O5D C5D H21 109.845 1.50 -9JM O5D C5D H22 109.845 1.50 -9JM C4D C5D H21 109.624 1.50 -9JM C4D C5D H22 109.624 1.50 -9JM H21 C5D H22 108.472 1.50 -9JM C5D C4D O4D 109.123 1.50 -9JM C5D C4D C3D 116.008 1.52 -9JM C5D C4D H23 108.268 1.50 -9JM O4D C4D C3D 105.508 1.50 -9JM O4D C4D H23 108.642 1.50 -9JM C3D C4D H23 109.363 1.86 -9JM C4D O4D C1D 109.926 1.50 -9JM C4D C3D C2D 102.352 1.50 -9JM C4D C3D O3D 111.281 2.46 -9JM C4D C3D H24 110.452 2.54 -9JM C2D C3D O3D 112.463 2.73 -9JM C2D C3D H24 110.255 2.04 -9JM O3D C3D H24 110.380 1.67 -9JM C3D O3D H25 108.744 3.00 -9JM C3D C2D C1D 104.443 2.26 -9JM C3D C2D O2D 110.766 3.00 -9JM C3D C2D H26 110.255 2.04 -9JM C1D C2D O2D 110.722 2.96 -9JM C1D C2D H26 110.518 1.74 -9JM O2D C2D H26 110.343 1.64 -9JM C2D O2D B1 109.471 3.00 -9JM O4D C1D C2D 106.204 2.50 -9JM O4D C1D N1N 108.278 1.50 -9JM O4D C1D H27 109.395 1.50 -9JM C2D C1D N1N 112.110 1.66 -9JM C2D C1D H27 109.914 1.68 -9JM N1N C1D H27 109.209 1.50 -9JM C2N N1N C1D 119.977 1.78 -9JM C2N N1N C6N 120.046 1.80 -9JM C1D N1N C6N 119.977 1.78 -9JM C3N C2N N1N 120.436 3.00 -9JM C3N C2N H28 119.527 1.77 -9JM N1N C2N H28 120.037 1.52 -9JM N1N C6N C5N 121.670 1.50 -9JM N1N C6N H29 117.592 1.52 -9JM C5N C6N H29 120.738 2.85 -9JM C4N C5N C6N 119.495 1.50 -9JM C4N C5N H30 120.819 1.50 -9JM C6N C5N H30 119.686 1.63 -9JM C3N C4N C5N 119.477 1.50 -9JM C3N C4N H31 120.345 1.50 -9JM C5N C4N H31 120.178 1.50 -9JM C7N C3N C2N 118.986 2.69 -9JM C7N C3N C4N 122.137 2.67 -9JM C2N C3N C4N 118.877 1.50 -9JM N7N C7N O7N 122.958 1.50 -9JM N7N C7N C3N 117.601 1.50 -9JM O7N C7N C3N 119.442 1.50 -9JM C7N N7N H32 120.214 2.13 -9JM C7N N7N H33 120.224 2.13 -9JM H32 N7N H33 119.583 2.34 -9JM O2 B1 C5 109.471 3.00 -9JM O2 B1 O2D 109.471 3.00 -9JM O2 B1 O1 109.471 3.00 -9JM C5 B1 O2D 113.061 2.40 -9JM C5 B1 O1 113.061 2.40 -9JM O2D B1 O1 114.116 3.00 -9JM C3 O2 B1 109.306 3.00 -9JM C4 C15 C14 118.671 1.50 -9JM C4 C15 H34 120.440 1.50 -9JM C14 C15 H34 120.889 1.50 -9JM C17 C22 C21 120.069 1.50 -9JM C17 C22 H35 119.986 1.50 -9JM C21 C22 H35 119.945 1.50 -9JM C20 C23 N7 178.291 1.50 -9JM B1 O1 H36 109.471 3.00 -9JM N2 C1 C18 120.868 1.50 -9JM N2 C1 H37 119.807 1.50 -9JM C18 C1 H37 119.325 1.50 -9JM O6 N2 C1 111.932 1.50 -9JM N2 O6 H38 104.949 3.00 -9JM C14 O4 C17 118.469 2.57 +9JM O2 C3 C4 105.255 1.50 +9JM O2 C3 H1 110.568 1.50 +9JM O2 C3 H2 110.568 1.50 +9JM C4 C3 H1 110.723 1.50 +9JM C4 C3 H2 110.723 1.50 +9JM H1 C3 H2 108.631 1.50 +9JM C3 C4 C15 130.175 2.46 +9JM C3 C4 C5 109.884 3.00 +9JM C15 C4 C5 119.942 1.50 +9JM C4 C5 B1 110.025 3.00 +9JM C4 C5 C12 119.942 1.50 +9JM B1 C5 C12 130.033 3.00 +9JM C5 C12 C13 119.816 1.50 +9JM C5 C12 H3 119.519 1.50 +9JM C13 C12 H3 120.665 1.50 +9JM C14 C13 C12 120.005 1.50 +9JM C14 C13 H4 120.278 1.50 +9JM C12 C13 H4 119.717 1.50 +9JM C15 C14 O4 118.287 3.00 +9JM C15 C14 C13 121.784 1.50 +9JM O4 C14 C13 119.930 3.00 +9JM O4 C17 C18 119.622 3.00 +9JM O4 C17 C22 120.743 3.00 +9JM C18 C17 C22 119.636 2.35 +9JM C1 C18 C17 121.324 1.50 +9JM C1 C18 C19 120.046 2.14 +9JM C17 C18 C19 118.630 1.50 +9JM C18 C19 C20 120.788 1.50 +9JM C18 C19 H5 118.986 1.50 +9JM C20 C19 H5 120.225 1.50 +9JM C19 C20 C21 120.574 1.50 +9JM C19 C20 C23 119.475 1.50 +9JM C21 C20 C23 119.951 1.50 +9JM C22 C21 C20 120.296 1.50 +9JM C22 C21 H6 119.477 1.50 +9JM C20 C21 H6 120.226 1.50 +9JM O1A PA O2A 118.805 3.00 +9JM O1A PA O5B 109.340 2.31 +9JM O1A PA O3 109.053 3.00 +9JM O2A PA O5B 109.340 2.31 +9JM O2A PA O3 109.053 3.00 +9JM O5B PA O3 100.137 3.00 +9JM PA O5B C5B 116.362 1.50 +9JM O5B C5B C4B 109.454 1.61 +9JM O5B C5B H8 109.882 1.50 +9JM O5B C5B H9 109.882 1.50 +9JM C4B C5B H8 109.589 1.50 +9JM C4B C5B H9 109.589 1.50 +9JM H8 C5B H9 108.471 1.50 +9JM C3B C4B C5B 115.288 1.50 +9JM C3B C4B O4B 105.318 1.50 +9JM C3B C4B H10 109.322 2.54 +9JM C5B C4B O4B 109.154 1.50 +9JM C5B C4B H10 108.351 1.59 +9JM O4B C4B H10 109.120 1.50 +9JM C4B O4B C1B 109.502 2.85 +9JM C2B C1B N9A 113.380 2.77 +9JM C2B C1B O4B 106.114 1.65 +9JM C2B C1B H11 109.222 1.50 +9JM N9A C1B O4B 108.577 1.50 +9JM N9A C1B H11 109.411 1.50 +9JM O4B C1B H11 109.833 2.53 +9JM C1B N9A C4A 126.969 2.94 +9JM C1B N9A C8A 127.072 3.00 +9JM C4A N9A C8A 105.958 1.50 +9JM N9A C8A N7A 113.692 1.50 +9JM N9A C8A H12 122.949 1.50 +9JM N7A C8A H12 123.359 1.50 +9JM C8A N7A C5A 103.906 1.50 +9JM C4A C5A N7A 110.646 1.50 +9JM C4A C5A C6A 117.356 1.50 +9JM N7A C5A C6A 131.998 1.50 +9JM N1A C6A C5A 117.375 1.50 +9JM N1A C6A N6A 118.852 1.50 +9JM C5A C6A N6A 123.773 1.50 +9JM C6A N6A H13 119.818 3.00 +9JM C6A N6A H14 119.818 3.00 +9JM H13 N6A H14 120.363 3.00 +9JM C2A N1A C6A 118.603 1.50 +9JM N3A C2A N1A 129.210 1.50 +9JM N3A C2A H15 115.427 1.50 +9JM N1A C2A H15 115.363 1.50 +9JM C4A N3A C2A 111.101 1.50 +9JM N3A C4A N9A 127.848 1.50 +9JM N3A C4A C5A 126.355 1.50 +9JM N9A C4A C5A 105.797 1.50 +9JM O2B C2B C3B 112.677 3.00 +9JM O2B C2B C1B 110.814 3.00 +9JM O2B C2B H16 110.904 1.50 +9JM C3B C2B C1B 101.406 1.50 +9JM C3B C2B H16 110.788 1.91 +9JM C1B C2B H16 110.342 1.91 +9JM C2B O2B H17 109.217 3.00 +9JM O3B C3B C2B 111.671 3.00 +9JM O3B C3B C4B 110.713 3.00 +9JM O3B C3B H18 110.541 2.08 +9JM C2B C3B C4B 102.593 1.50 +9JM C2B C3B H18 110.454 1.85 +9JM C4B C3B H18 110.577 3.00 +9JM C3B O3B H19 109.389 3.00 +9JM PA O3 PN 133.108 3.00 +9JM O3 PN O2N 109.053 3.00 +9JM O3 PN O1N 109.053 3.00 +9JM O3 PN O5D 100.137 3.00 +9JM O2N PN O1N 118.805 3.00 +9JM O2N PN O5D 109.340 2.31 +9JM O1N PN O5D 109.340 2.31 +9JM PN O5D C5D 116.362 1.50 +9JM O5D C5D C4D 109.454 1.61 +9JM O5D C5D H21 109.882 1.50 +9JM O5D C5D H22 109.882 1.50 +9JM C4D C5D H21 109.589 1.50 +9JM C4D C5D H22 109.589 1.50 +9JM H21 C5D H22 108.471 1.50 +9JM C5D C4D O4D 109.847 1.50 +9JM C5D C4D C3D 115.288 1.50 +9JM C5D C4D H23 108.351 1.59 +9JM O4D C4D C3D 106.613 1.50 +9JM O4D C4D H23 108.713 1.50 +9JM C3D C4D H23 109.322 2.54 +9JM C4D O4D C1D 110.681 1.50 +9JM C4D C3D C2D 102.511 1.50 +9JM C4D C3D O3D 110.713 3.00 +9JM C4D C3D H24 110.577 3.00 +9JM C2D C3D O3D 112.059 3.00 +9JM C2D C3D H24 110.368 2.92 +9JM O3D C3D H24 110.541 2.08 +9JM C3D O3D H25 109.389 3.00 +9JM C3D C2D C1D 102.087 1.50 +9JM C3D C2D O2D 111.294 3.00 +9JM C3D C2D H26 110.368 2.92 +9JM C1D C2D O2D 112.899 3.00 +9JM C1D C2D H26 109.451 1.50 +9JM O2D C2D H26 110.394 2.13 +9JM C2D O2D B1 109.046 3.00 +9JM O4D C1D C2D 107.012 1.50 +9JM O4D C1D N1N 108.239 1.50 +9JM O4D C1D H27 109.439 3.00 +9JM C2D C1D N1N 112.387 3.00 +9JM C2D C1D H27 112.549 3.00 +9JM N1N C1D H27 108.793 2.47 +9JM C2N N1N C1D 119.419 3.00 +9JM C2N N1N C6N 121.161 1.50 +9JM C1D N1N C6N 119.419 3.00 +9JM C3N C2N N1N 121.837 3.00 +9JM C3N C2N H28 119.165 1.50 +9JM N1N C2N H28 118.999 2.60 +9JM N1N C6N C5N 121.013 1.50 +9JM N1N C6N H29 117.407 2.60 +9JM C5N C6N H29 121.580 3.00 +9JM C4N C5N C6N 118.830 1.50 +9JM C4N C5N H30 121.136 1.50 +9JM C6N C5N H30 120.034 2.69 +9JM C3N C4N C5N 118.947 1.50 +9JM C3N C4N H31 120.673 1.50 +9JM C5N C4N H31 120.380 1.50 +9JM C7N C3N C2N 119.576 3.00 +9JM C7N C3N C4N 122.212 3.00 +9JM C2N C3N C4N 118.212 1.50 +9JM N7N C7N O7N 122.990 1.50 +9JM N7N C7N C3N 117.573 1.50 +9JM O7N C7N C3N 119.449 1.50 +9JM C7N N7N H32 120.199 3.00 +9JM C7N N7N H33 120.194 3.00 +9JM H32 N7N H33 119.598 3.00 +9JM O2 B1 C5 102.535 1.50 +9JM O2 B1 O2D 111.419 1.50 +9JM O2 B1 O1 110.889 1.50 +9JM C5 B1 O2D 113.614 3.00 +9JM C5 B1 O1 113.614 3.00 +9JM O2D B1 O1 113.636 3.00 +9JM C3 O2 B1 110.097 3.00 +9JM C4 C15 C14 118.512 1.50 +9JM C4 C15 H34 120.254 1.50 +9JM C14 C15 H34 121.234 1.50 +9JM C17 C22 C21 120.076 1.50 +9JM C17 C22 H35 119.915 1.50 +9JM C21 C22 H35 120.009 1.50 +9JM C20 C23 N7 180.000 3.00 +9JM B1 O1 H36 112.517 3.00 +9JM N2 C1 C18 121.017 1.64 +9JM N2 C1 H37 119.649 1.50 +9JM C18 C1 H37 119.334 1.50 +9JM O6 N2 C1 111.871 1.50 +9JM N2 O6 H38 105.320 3.00 +9JM C14 O4 C17 118.073 3.00 loop_ _chem_comp_tor.comp_id @@ -446,73 +554,72 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9JM sp2_sp3_17 C15 C4 C3 O2 180.000 10.00 6 -9JM sp3_sp3_1 C4 C3 O2 B1 60.000 10.00 3 -9JM const_41 C20 C21 C22 C17 0.000 10.00 2 -9JM sp3_sp3_69 C5B O5B PA O1A 60.000 10.00 3 -9JM sp3_sp3_72 PN O3 PA O1A 60.000 10.00 3 -9JM sp3_sp3_73 C4B C5B O5B PA 180.000 10.00 3 -9JM sp3_sp3_76 C3B C4B C5B O5B 180.000 10.00 3 -9JM sp3_sp3_87 C5B C4B O4B C1B -60.000 10.00 3 -9JM sp3_sp3_14 O3B C3B C4B C5B -60.000 10.00 3 -9JM sp3_sp3_34 C2B C1B O4B C4B -60.000 10.00 3 -9JM sp2_sp3_8 C4A N9A C1B C2B -90.000 10.00 6 -9JM sp3_sp3_33 N9A C1B C2B O2B 60.000 10.00 3 -9JM const_66 N7A C8A N9A C1B 180.000 10.00 2 -9JM const_60 N3A C4A N9A C1B 0.000 10.00 2 -9JM const_sp2_sp2_1 C3 C4 C5 B1 0.000 10.00 2 -9JM const_sp2_sp2_6 C14 C15 C4 C3 180.000 10.00 2 -9JM const_63 N9A C8A N7A C5A 0.000 10.00 2 -9JM const_61 C4A C5A N7A C8A 0.000 10.00 2 -9JM const_70 C4A C5A C6A N6A 180.000 10.00 2 -9JM const_46 N3A C4A C5A N7A 180.000 10.00 2 -9JM sp2_sp2_23 N1A C6A N6A H13 0.000 5.00 2 -9JM const_56 N6A C6A N1A C2A 180.000 10.00 2 -9JM const_53 N3A C2A N1A C6A 0.000 10.00 2 -9JM const_51 N1A C2A N3A C4A 0.000 10.00 2 -9JM const_50 N9A C4A N3A C2A 180.000 10.00 2 -9JM sp3_sp3_61 C3B C2B O2B H17 180.000 10.00 3 -9JM sp3_sp3_20 O2B C2B C3B O3B -60.000 10.00 3 -9JM const_21 C13 C12 C5 C4 0.000 10.00 2 -9JM sp2_sp3_3 C4 C5 B1 O2D -120.000 10.00 6 -9JM sp3_sp3_64 C2B C3B O3B H19 180.000 10.00 3 -9JM sp3_sp3_90 PA O3 PN O2N 60.000 10.00 3 -9JM sp3_sp3_91 C5D O5D PN O3 180.000 10.00 3 -9JM sp3_sp3_94 C4D C5D O5D PN 180.000 10.00 3 -9JM sp3_sp3_100 O4D C4D C5D O5D 60.000 10.00 3 -9JM sp3_sp3_39 C5D C4D O4D C1D 180.000 10.00 3 -9JM sp3_sp3_113 O3D C3D C4D C5D 60.000 10.00 3 -9JM const_17 C5 C12 C13 C14 0.000 10.00 2 -9JM sp3_sp3_40 C2D C1D O4D C4D -60.000 10.00 3 -9JM sp3_sp3_116 C4D C3D O3D H25 60.000 10.00 3 -9JM sp3_sp3_56 O2D C2D C3D O3D -60.000 10.00 3 -9JM sp3_sp3_118 C3D C2D O2D B1 180.000 10.00 3 -9JM sp3_sp3_45 O4D C1D C2D O2D -60.000 10.00 3 -9JM sp3_sp3_121 O1 B1 O2D C2D 180.000 10.00 3 -9JM sp2_sp3_20 C2N N1N C1D O4D 150.000 10.00 6 -9JM sp2_sp2_2 C3N C2N N1N C1D 180.000 5.00 2 -9JM sp2_sp2_43 C5N C6N N1N C2N 0.000 5.00 2 -9JM sp2_sp2_6 N1N C2N C3N C7N 180.000 5.00 2 -9JM sp2_sp2_17 C4N C5N C6N N1N 0.000 5.00 2 -9JM sp2_sp2_13 C3N C4N C5N C6N 0.000 5.00 2 -9JM const_14 C12 C13 C14 O4 180.000 10.00 2 -9JM sp2_sp2_11 C7N C3N C4N C5N 180.000 5.00 2 -9JM sp2_sp2_29 C2N C3N C7N N7N 180.000 5.00 2 -9JM sp2_sp2_27 O7N C7N N7N H32 0.000 5.00 2 -9JM sp3_sp3_5 O2D B1 O2 C3 180.000 10.00 3 -9JM sp3_sp3_125 O2D B1 O1 H36 60.000 10.00 3 -9JM const_11 O4 C14 C15 C4 180.000 10.00 2 -9JM sp2_sp2_39 C15 C14 O4 C17 180.000 5.00 2 -9JM sp2_sp2_33 C18 C1 N2 O6 180.000 5.00 2 -9JM sp2_sp3_13 C1 N2 O6 H38 0.000 10.00 6 -9JM const_75 O4 C17 C22 C21 180.000 10.00 2 -9JM sp2_sp2_41 C18 C17 O4 C14 180.000 5.00 2 -9JM const_28 O4 C17 C18 C1 0.000 10.00 2 -9JM sp2_sp2_35 N2 C1 C18 C17 180.000 5.00 2 -9JM const_31 C1 C18 C19 C20 180.000 10.00 2 -9JM const_34 C18 C19 C20 C23 180.000 10.00 2 -9JM const_39 C23 C20 C21 C22 180.000 10.00 2 -9JM other_tor_1 N7 C23 C20 C19 90.000 10.00 1 +9JM sp2_sp3_1 C15 C4 C3 O2 180.000 20.0 6 +9JM sp3_sp3_1 C4 C3 O2 B1 60.000 10.0 3 +9JM const_0 C20 C21 C22 C17 0.000 0.0 1 +9JM sp3_sp3_2 C5B O5B PA O1A 60.000 10.0 3 +9JM sp3_sp3_3 PN O3 PA O1A 60.000 10.0 3 +9JM sp3_sp3_4 C4B C5B O5B PA 180.000 10.0 3 +9JM sp3_sp3_5 C3B C4B C5B O5B 180.000 10.0 3 +9JM sp3_sp3_6 C5B C4B O4B C1B 60.000 10.0 3 +9JM sp3_sp3_7 O3B C3B C4B C5B 60.000 10.0 3 +9JM sp3_sp3_8 C2B C1B O4B C4B -60.000 10.0 3 +9JM sp2_sp3_2 C4A N9A C1B C2B 150.000 20.0 6 +9JM sp3_sp3_9 N9A C1B C2B O2B 60.000 10.0 3 +9JM const_1 N7A C8A N9A C1B 180.000 0.0 1 +9JM const_2 N3A C4A N9A C1B 0.000 0.0 1 +9JM const_3 C3 C4 C5 B1 0.000 0.0 1 +9JM const_4 C14 C15 C4 C3 180.000 0.0 1 +9JM const_5 N9A C8A N7A C5A 0.000 0.0 1 +9JM const_6 C4A C5A N7A C8A 0.000 0.0 1 +9JM const_7 C4A C5A C6A N6A 180.000 0.0 1 +9JM const_8 N3A C4A C5A N7A 180.000 0.0 1 +9JM sp2_sp2_1 N1A C6A N6A H13 0.000 5.0 2 +9JM const_9 N6A C6A N1A C2A 180.000 0.0 1 +9JM const_10 N3A C2A N1A C6A 0.000 0.0 1 +9JM const_11 N1A C2A N3A C4A 0.000 0.0 1 +9JM const_12 N9A C4A N3A C2A 180.000 0.0 1 +9JM sp3_sp3_10 C3B C2B O2B H17 180.000 10.0 3 +9JM sp3_sp3_11 O2B C2B C3B O3B -60.000 10.0 3 +9JM const_13 C13 C12 C5 C4 0.000 0.0 1 +9JM sp2_sp3_3 C4 C5 B1 O2D -120.000 20.0 6 +9JM sp3_sp3_12 C2B C3B O3B H19 180.000 10.0 3 +9JM sp3_sp3_13 PA O3 PN O2N 60.000 10.0 3 +9JM sp3_sp3_14 C5D O5D PN O3 180.000 10.0 3 +9JM sp3_sp3_15 C4D C5D O5D PN 180.000 10.0 3 +9JM sp3_sp3_16 O4D C4D C5D O5D 180.000 10.0 3 +9JM sp3_sp3_17 C5D C4D O4D C1D -60.000 10.0 3 +9JM sp3_sp3_18 O3D C3D C4D C5D 180.000 10.0 3 +9JM const_14 C5 C12 C13 C14 0.000 0.0 1 +9JM sp3_sp3_19 C2D C1D O4D C4D -60.000 10.0 3 +9JM sp3_sp3_20 C4D C3D O3D H25 180.000 10.0 3 +9JM sp3_sp3_21 O2D C2D C3D O3D -60.000 10.0 3 +9JM sp3_sp3_22 C3D C2D O2D B1 180.000 10.0 3 +9JM sp3_sp3_23 O4D C1D C2D O2D 180.000 10.0 3 +9JM sp3_sp3_24 O1 B1 O2D C2D 180.000 10.0 3 +9JM sp2_sp3_4 C2N N1N C1D O4D 150.000 20.0 6 +9JM const_15 C3N C2N N1N C1D 180.000 0.0 1 +9JM const_16 C5N C6N N1N C2N 0.000 0.0 1 +9JM const_17 N1N C2N C3N C7N 180.000 0.0 1 +9JM const_18 C4N C5N C6N N1N 0.000 0.0 1 +9JM const_19 C3N C4N C5N C6N 0.000 0.0 1 +9JM const_20 C12 C13 C14 O4 180.000 0.0 1 +9JM const_21 C7N C3N C4N C5N 180.000 0.0 1 +9JM sp2_sp2_2 C2N C3N C7N N7N 180.000 5.0 2 +9JM sp2_sp2_3 O7N C7N N7N H32 0.000 5.0 2 +9JM sp3_sp3_25 O2D B1 O2 C3 180.000 10.0 3 +9JM sp3_sp3_26 O2D B1 O1 H36 60.000 10.0 3 +9JM const_22 O4 C14 C15 C4 180.000 0.0 1 +9JM sp2_sp2_4 C15 C14 O4 C17 180.000 5.0 2 +9JM sp2_sp2_5 C18 C1 N2 O6 180.000 5.0 2 +9JM sp2_sp2_6 C1 N2 O6 H38 180.000 5.0 2 +9JM const_23 O4 C17 C22 C21 180.000 0.0 1 +9JM sp2_sp2_7 C18 C17 O4 C14 180.000 5.0 2 +9JM const_24 O4 C17 C18 C1 0.000 0.0 1 +9JM sp2_sp2_8 N2 C1 C18 C17 180.000 5.0 2 +9JM const_25 C1 C18 C19 C20 180.000 0.0 1 +9JM const_26 C18 C19 C20 C23 180.000 0.0 1 +9JM const_27 C23 C20 C21 C22 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -522,24 +629,24 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -9JM chir_1 PA O3 O5B O2A both -9JM chir_2 C4B O4B C3B C5B both -9JM chir_3 C1B O4B N9A C2B both -9JM chir_4 C2B O2B C1B C3B both -9JM chir_5 C3B O3B C4B C2B both -9JM chir_6 PN O3 O5D O1N both -9JM chir_7 C4D O4D C3D C5D both -9JM chir_8 C3D O3D C4D C2D both -9JM chir_9 C2D O2D C1D C3D both -9JM chir_10 C1D O4D N1N C2D both -9JM chir_11 B1 O2D O2 O1 both +9JM chir_1 PA O3 O5B O2A both +9JM chir_2 C4B O4B C3B C5B negative +9JM chir_3 C1B O4B N9A C2B negative +9JM chir_4 C2B O2B C1B C3B negative +9JM chir_5 C3B O3B C4B C2B positive +9JM chir_6 PN O3 O5D O1N both +9JM chir_7 C4D O4D C3D C5D negative +9JM chir_8 C3D O3D C4D C2D positive +9JM chir_9 C2D O2D C1D C3D negative +9JM chir_10 C1D O4D N1N C2D negative +9JM chir_11 B1 O2D O2 O1 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -9JM plan-1 C1 0.020 +9JM plan-1 C1 0.020 9JM plan-1 C17 0.020 9JM plan-1 C18 0.020 9JM plan-1 C19 0.020 @@ -548,9 +655,9 @@ _chem_comp_plane_atom.dist_esd 9JM plan-1 C22 0.020 9JM plan-1 C23 0.020 9JM plan-1 H35 0.020 -9JM plan-1 H5 0.020 -9JM plan-1 H6 0.020 -9JM plan-1 O4 0.020 +9JM plan-1 H5 0.020 +9JM plan-1 H6 0.020 +9JM plan-1 O4 0.020 9JM plan-2 C1B 0.020 9JM plan-2 C4A 0.020 9JM plan-2 C5A 0.020 @@ -560,18 +667,18 @@ _chem_comp_plane_atom.dist_esd 9JM plan-2 N3A 0.020 9JM plan-2 N7A 0.020 9JM plan-2 N9A 0.020 -9JM plan-3 B1 0.020 +9JM plan-3 B1 0.020 9JM plan-3 C12 0.020 9JM plan-3 C13 0.020 9JM plan-3 C14 0.020 9JM plan-3 C15 0.020 -9JM plan-3 C3 0.020 -9JM plan-3 C4 0.020 -9JM plan-3 C5 0.020 -9JM plan-3 H3 0.020 +9JM plan-3 C3 0.020 +9JM plan-3 C4 0.020 +9JM plan-3 C5 0.020 +9JM plan-3 H3 0.020 9JM plan-3 H34 0.020 -9JM plan-3 H4 0.020 -9JM plan-3 O4 0.020 +9JM plan-3 H4 0.020 +9JM plan-3 O4 0.020 9JM plan-4 C2A 0.020 9JM plan-4 C4A 0.020 9JM plan-4 C5A 0.020 @@ -582,46 +689,84 @@ _chem_comp_plane_atom.dist_esd 9JM plan-4 N6A 0.020 9JM plan-4 N7A 0.020 9JM plan-4 N9A 0.020 -9JM plan-5 C6A 0.020 -9JM plan-5 H13 0.020 -9JM plan-5 H14 0.020 -9JM plan-5 N6A 0.020 -9JM plan-6 C1D 0.020 -9JM plan-6 C2N 0.020 -9JM plan-6 C6N 0.020 -9JM plan-6 N1N 0.020 -9JM plan-7 C2N 0.020 +9JM plan-5 C1D 0.020 +9JM plan-5 C2N 0.020 +9JM plan-5 C3N 0.020 +9JM plan-5 C4N 0.020 +9JM plan-5 C5N 0.020 +9JM plan-5 C6N 0.020 +9JM plan-5 C7N 0.020 +9JM plan-5 H28 0.020 +9JM plan-5 H29 0.020 +9JM plan-5 H30 0.020 +9JM plan-5 H31 0.020 +9JM plan-5 N1N 0.020 +9JM plan-6 C6A 0.020 +9JM plan-6 H13 0.020 +9JM plan-6 H14 0.020 +9JM plan-6 N6A 0.020 9JM plan-7 C3N 0.020 -9JM plan-7 H28 0.020 -9JM plan-7 N1N 0.020 -9JM plan-8 C5N 0.020 -9JM plan-8 C6N 0.020 -9JM plan-8 H29 0.020 -9JM plan-8 N1N 0.020 -9JM plan-9 C4N 0.020 -9JM plan-9 C5N 0.020 -9JM plan-9 C6N 0.020 -9JM plan-9 H30 0.020 -9JM plan-10 C3N 0.020 -9JM plan-10 C4N 0.020 -9JM plan-10 C5N 0.020 -9JM plan-10 H31 0.020 -9JM plan-11 C2N 0.020 -9JM plan-11 C3N 0.020 -9JM plan-11 C4N 0.020 -9JM plan-11 C7N 0.020 -9JM plan-12 C3N 0.020 -9JM plan-12 C7N 0.020 -9JM plan-12 N7N 0.020 -9JM plan-12 O7N 0.020 -9JM plan-13 C7N 0.020 -9JM plan-13 H32 0.020 -9JM plan-13 H33 0.020 -9JM plan-13 N7N 0.020 -9JM plan-14 C1 0.020 -9JM plan-14 C18 0.020 -9JM plan-14 H37 0.020 -9JM plan-14 N2 0.020 +9JM plan-7 C7N 0.020 +9JM plan-7 N7N 0.020 +9JM plan-7 O7N 0.020 +9JM plan-8 C7N 0.020 +9JM plan-8 H32 0.020 +9JM plan-8 H33 0.020 +9JM plan-8 N7N 0.020 +9JM plan-9 C1 0.020 +9JM plan-9 C18 0.020 +9JM plan-9 H37 0.020 +9JM plan-9 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9JM ring-1 C3 NO +9JM ring-1 C4 NO +9JM ring-1 C5 NO +9JM ring-1 B1 NO +9JM ring-1 O2 NO +9JM ring-2 C17 YES +9JM ring-2 C18 YES +9JM ring-2 C19 YES +9JM ring-2 C20 YES +9JM ring-2 C21 YES +9JM ring-2 C22 YES +9JM ring-3 C4B NO +9JM ring-3 O4B NO +9JM ring-3 C1B NO +9JM ring-3 C2B NO +9JM ring-3 C3B NO +9JM ring-4 N9A YES +9JM ring-4 C8A YES +9JM ring-4 N7A YES +9JM ring-4 C5A YES +9JM ring-4 C4A YES +9JM ring-5 C4 YES +9JM ring-5 C5 YES +9JM ring-5 C12 YES +9JM ring-5 C13 YES +9JM ring-5 C14 YES +9JM ring-5 C15 YES +9JM ring-6 C5A YES +9JM ring-6 C6A YES +9JM ring-6 N1A YES +9JM ring-6 C2A YES +9JM ring-6 N3A YES +9JM ring-6 C4A YES +9JM ring-7 C4D NO +9JM ring-7 O4D NO +9JM ring-7 C3D NO +9JM ring-7 C2D NO +9JM ring-7 C1D NO +9JM ring-8 N1N YES +9JM ring-8 C2N YES +9JM ring-8 C6N YES +9JM ring-8 C5N YES +9JM ring-8 C4N YES +9JM ring-8 C3N YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -629,7 +774,21 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -9JM ? acedrg 204 "dictionary generator" -9JM ? acedrg_database 11 "data source" -9JM ? rdkit 2017.03.2 "Chemoinformatics tool" -9JM ? refmac5 5.8.0232 "optimization tool" +9JM InChI InChI 1.03 +;InChI=1S/C36H37BN9O18P2/c38-10-18-3-6-24(20(8-18)11-44-52)60-22-4-5-23-21(9-22)13-57-37(23,51)63-31-29(48)26(62-36(31)45-7-1-2-19(12-45)33(40)50)15-59-66(55,56)64-65(53,54)58-14-25-28(47)30(49)35(61-25)46-17-43-27-32(39)41-16-42-34(27)46/h1-9,11-12,16-17,25-26,28-31,35-36,47-49,51H,13-15H2,(H6-,39,40,41,42,50,52,53,54,55,56)/p+1/b44-11+/t25-,26-,28-,29-,30-,31-,35-,36-/m1/s1 +; +9JM InChIKey InChI 1.03 FIJWIPIHKAAZRO-KPRSXZNCSA-O +9JM SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O[B]6(O)OCc7cc(Oc8ccc(cc8/C=N/O)C#N)ccc67" +9JM SMILES CACTVS 3.385 "NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O[B]6(O)OCc7cc(Oc8ccc(cc8C=NO)C#N)ccc67" +9JM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "B1(c2ccc(cc2CO1)Oc3ccc(cc3/C=N/O)C#N)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4[n+]5cccc(c5)C(=O)N)COP(=O)(O)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)n7cnc8c7ncnc8N)O)O)O" +9JM SMILES "OpenEye OEToolkits" 2.0.6 "B1(c2ccc(cc2CO1)Oc3ccc(cc3C=NO)C#N)(O)OC4C(C(OC4[n+]5cccc(c5)C(=O)N)COP(=O)(O)OP(=O)(O)OCC6C(C(C(O6)n7cnc8c7ncnc8N)O)O)O" + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9JM acedrg 326 "dictionary generator" +9JM acedrg_database 12 "data source" +9JM rdkit 2023.03.3 "Chemoinformatics tool" +9JM servalcat 0.4.120 'optimization tool' diff --git a/9/9JP.cif b/9/9JP.cif index f3830634b..e007fc351 100644 --- a/9/9JP.cif +++ b/9/9JP.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,152 +7,219 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -9JP 9JP N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-2-fluoro-N-methylacetamide NON-POLYMER 60 37 . -# +9JP 9JP "N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-2-fluoro-N-methylacetamide" NON-POLYMER 60 37 . + data_comp_9JP -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9JP C4 C CR16 0 847.969 -30.965 145.296 -9JP N1 N NR6 0 845.587 -33.988 140.990 -9JP C1 C CR16 0 848.902 -30.480 142.733 -9JP C10 C CR6 0 845.029 -36.412 142.289 -9JP C11 C CR16 0 844.301 -35.211 142.587 -9JP C12 C CR16 0 844.599 -34.068 141.941 -9JP C13 C CR6 0 844.954 -31.153 145.358 -9JP C14 C CR6 0 844.275 -32.093 146.142 -9JP C15 C CR66 0 843.383 -31.616 147.175 -9JP C16 C CR66 0 843.219 -30.212 147.366 -9JP C17 C CR6 0 843.940 -29.301 146.529 -9JP C18 C CR16 0 844.784 -29.782 145.550 -9JP C19 C CR16 0 842.663 -32.508 148.010 -9JP C2 C CR6 0 847.595 -30.918 142.918 -9JP C20 C CR6 0 841.814 -32.042 148.995 -9JP C21 C CR16 0 841.660 -30.659 149.174 -9JP C22 C CR16 0 842.337 -29.764 148.389 -9JP C23 C CSP 0 841.093 -32.967 149.830 -9JP C24 C CH3 0 844.460 -33.578 145.926 -9JP C25 C C 0 844.665 -27.097 147.431 -9JP C26 C CH2 0 845.839 -27.770 148.105 -9JP C27 C CH3 0 842.648 -27.234 146.049 -9JP C3 C CR6 0 847.131 -31.158 144.217 -9JP C5 C CR16 0 849.276 -30.526 145.099 -9JP C6 C CR16 0 849.740 -30.286 143.828 -9JP C7 C CH2 0 847.100 -32.012 140.841 -9JP C8 C CH2 0 845.868 -32.703 140.312 -9JP C9 C CR6 0 846.336 -35.108 140.644 -9JP F1 F F 0 846.593 -26.906 148.779 -9JP N2 N NR6 0 846.009 -36.261 141.323 -9JP N3 N N 0 843.796 -27.878 146.700 -9JP N4 N NSP 0 840.486 -33.731 150.438 -9JP O1 O O2 0 845.816 -31.596 144.355 -9JP O2 O O2 0 846.705 -31.139 141.902 -9JP O3 O O 0 847.227 -35.089 139.807 -9JP O4 O O 0 844.852 -37.514 142.809 -9JP O5 O O 0 844.505 -25.886 147.545 -9JP H1 H H 0 847.657 -31.128 146.169 -9JP H2 H H 0 849.221 -30.317 141.862 -9JP H3 H H 0 843.620 -35.224 143.228 -9JP H4 H H 0 844.114 -33.299 142.149 -9JP H5 H H 0 845.253 -29.170 145.007 -9JP H6 H H 0 842.761 -33.439 147.896 -9JP H7 H H 0 841.080 -30.337 149.847 -9JP H8 H H 0 842.214 -28.842 148.532 -9JP H9 H H 0 843.604 -33.984 145.705 -9JP H10 H H 0 844.803 -33.985 146.741 -9JP H11 H H 0 845.084 -33.745 145.203 -9JP H12 H H 0 846.400 -28.197 147.437 -9JP H13 H H 0 845.518 -28.438 148.733 -9JP H14 H H 0 842.122 -27.896 145.572 -9JP H15 H H 0 842.964 -26.565 145.422 -9JP H16 H H 0 842.093 -26.807 146.720 -9JP H17 H H 0 849.841 -30.394 145.842 -9JP H18 H H 0 850.625 -29.989 143.694 -9JP H19 H H 0 847.528 -31.492 140.115 -9JP H20 H H 0 847.750 -32.684 141.168 -9JP H21 H H 0 845.094 -32.105 140.420 -9JP H22 H H 0 845.981 -32.865 139.349 -9JP H23 H H 0 846.483 -36.985 141.111 +9JP C4 C1 C CR16 0 848.007 -30.226 145.185 +9JP N1 N1 N NH0 0 845.593 -34.117 140.945 +9JP C1 C2 C CR16 0 848.935 -30.658 142.627 +9JP C10 C3 C CR6 0 845.064 -36.513 142.285 +9JP C11 C4 C CR16 0 844.299 -35.324 142.521 +9JP C12 C5 C CR16 0 844.583 -34.208 141.861 +9JP C13 C6 C CR6 0 844.972 -30.949 145.516 +9JP C14 C7 C CR6 0 844.211 -31.947 146.127 +9JP C15 C8 C CR66 0 843.258 -31.558 147.159 +9JP C16 C9 C CR66 0 843.127 -30.180 147.527 +9JP C17 C10 C CR6 0 843.925 -29.200 146.842 +9JP C18 C11 C CR16 0 844.877 -29.629 145.925 +9JP C19 C12 C CR16 0 842.442 -32.528 147.822 +9JP C2 C13 C CR6 0 847.660 -31.110 142.965 +9JP C20 C14 C CR6 0 841.562 -32.158 148.806 +9JP C21 C15 C CR16 0 841.432 -30.801 149.163 +9JP C22 C16 C CR16 0 842.186 -29.851 148.542 +9JP C23 C17 C CSP 0 840.754 -33.149 149.474 +9JP C24 C18 C CH3 0 844.379 -33.391 145.719 +9JP C25 C19 C C 0 844.950 -27.064 147.736 +9JP C26 C20 C CH2 0 846.201 -27.734 148.300 +9JP C27 C21 C CH3 0 842.648 -27.039 146.979 +9JP C3 C22 C CR6 0 847.190 -30.831 144.250 +9JP C5 C23 C CR16 0 849.270 -29.790 144.823 +9JP C6 C24 C CR16 0 849.730 -30.009 143.559 +9JP C7 C25 C CH2 0 847.035 -32.072 140.778 +9JP C8 C26 C CH2 0 845.852 -32.844 140.240 +9JP C9 C27 C CR6 0 846.383 -35.226 140.647 +9JP F1 F1 F F 0 846.846 -26.952 149.255 +9JP N2 N2 N NH1 0 846.067 -36.366 141.347 +9JP N3 N3 N NH0 0 843.898 -27.796 147.188 +9JP N4 N4 N NSP 0 840.114 -33.933 150.005 +9JP O1 O1 O O 0 845.918 -31.334 144.557 +9JP O2 O2 O O 0 846.756 -31.754 142.153 +9JP O3 O3 O O 0 847.297 -35.207 139.835 +9JP O4 O4 O O 0 844.895 -37.604 142.835 +9JP O5 O5 O O 0 844.916 -25.848 147.853 +9JP H1 H1 H H 0 847.691 -30.068 146.057 +9JP H2 H2 H H 0 849.271 -30.800 141.759 +9JP H3 H3 H H 0 843.598 -35.335 143.145 +9JP H4 H4 H H 0 844.070 -33.448 142.036 +9JP H5 H5 H H 0 845.387 -28.975 145.477 +9JP H6 H6 H H 0 842.524 -33.442 147.603 +9JP H7 H7 H H 0 840.820 -30.545 149.835 +9JP H8 H8 H H 0 842.079 -28.939 148.815 +9JP H9 H9 H H 0 844.597 -33.929 146.495 +9JP H10 H10 H H 0 845.088 -33.486 145.068 +9JP H11 H11 H H 0 843.552 -33.717 145.329 +9JP H12 H12 H H 0 846.830 -27.917 147.558 +9JP H13 H13 H H 0 845.951 -28.598 148.712 +9JP H14 H14 H H 0 841.959 -27.621 146.613 +9JP H15 H15 H H 0 842.804 -26.312 146.350 +9JP H16 H16 H H 0 842.340 -26.672 147.826 +9JP H17 H17 H H 0 849.813 -29.348 145.457 +9JP H18 H18 H H 0 850.594 -29.717 143.314 +9JP H19 H19 H H 0 847.169 -31.240 140.261 +9JP H20 H20 H H 0 847.857 -32.617 140.717 +9JP H21 H21 H H 0 846.005 -33.032 139.292 +9JP H22 H22 H H 0 845.057 -32.276 140.296 +9JP H23 H23 H H 0 846.556 -37.068 141.173 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9JP C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +9JP N1 N[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CCHH){1|C<3>,2|H<1>} +9JP C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +9JP C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +9JP C11 C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +9JP C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(H){1|N<3>,2|O<1>} +9JP C13 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(OC[6a]){1|N<3>,2|C<3>} +9JP C14 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CH3){2|H<1>,3|C<3>} +9JP C15 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){1|C<2>,1|H<1>,1|N<3>,1|O<2>,2|C<3>} +9JP C16 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]N){1|C<4>,2|C<3>,3|H<1>} +9JP C17 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NCC){1|H<1>,1|O<2>,3|C<3>} +9JP C18 C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]O)(H){1|C<4>,2|C<3>} +9JP C19 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,3|C<3>} +9JP C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,2|H<1>} +9JP C20 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CN){1|H<1>,2|C<3>} +9JP C21 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +9JP C22 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|N<3>,3|C<3>} +9JP C23 C(C[6a]C[6a]2)(N) +9JP C24 C(C[6a]C[6a,6a]C[6a])(H)3 +9JP C25 C(NC[6a]C)(CFHH)(O) +9JP C26 C(CNO)(F)(H)2 +9JP C27 C(NC[6a]C)(H)3 +9JP C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC[6a]){1|C<3>,2|H<1>} +9JP C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +9JP C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +9JP C7 C(CN[6a]HH)(OC[6a])(H)2 +9JP C8 C(N[6a]C[6a]2)(CHHO)(H)2 +9JP C9 C[6a](N[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|O<1>} +9JP F1 F(CCHH) +9JP N2 N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +9JP N3 N(C[6a]C[6a,6a]C[6a])(CH3)(CCO) +9JP N4 N(CC[6a]) +9JP O1 O(C[6a]C[6a]2)2 +9JP O2 O(C[6a]C[6a]2)(CCHH) +9JP O3 O(C[6a]N[6a]2) +9JP O4 O(C[6a]C[6a]N[6a]) +9JP O5 O(CCN) +9JP H1 H(C[6a]C[6a]2) +9JP H2 H(C[6a]C[6a]2) +9JP H3 H(C[6a]C[6a]2) +9JP H4 H(C[6a]C[6a]N[6a]) +9JP H5 H(C[6a]C[6a]2) +9JP H6 H(C[6a]C[6a,6a]C[6a]) +9JP H7 H(C[6a]C[6a]2) +9JP H8 H(C[6a]C[6a,6a]C[6a]) +9JP H9 H(CC[6a]HH) +9JP H10 H(CC[6a]HH) +9JP H11 H(CC[6a]HH) +9JP H12 H(CCFH) +9JP H13 H(CCFH) +9JP H14 H(CHHN) +9JP H15 H(CHHN) +9JP H16 H(CHHN) +9JP H17 H(C[6a]C[6a]2) +9JP H18 H(C[6a]C[6a]2) +9JP H19 H(CCHO) +9JP H20 H(CCHO) +9JP H21 H(CN[6a]CH) +9JP H22 H(CN[6a]CH) +9JP H23 H(N[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9JP C9 O3 DOUBLE n 1.222 0.0104 1.222 0.0104 -9JP C7 C8 SINGLE n 1.504 0.0170 1.504 0.0170 -9JP N1 C8 SINGLE n 1.471 0.0138 1.471 0.0138 -9JP N1 C9 SINGLE y 1.383 0.0100 1.383 0.0100 -9JP C9 N2 SINGLE y 1.373 0.0104 1.373 0.0104 -9JP C7 O2 SINGLE n 1.427 0.0103 1.427 0.0103 -9JP N1 C12 SINGLE y 1.367 0.0110 1.367 0.0110 -9JP C10 N2 SINGLE y 1.381 0.0100 1.381 0.0100 -9JP C11 C12 DOUBLE y 1.343 0.0119 1.343 0.0119 -9JP C2 O2 SINGLE n 1.367 0.0100 1.367 0.0100 -9JP C10 C11 SINGLE y 1.434 0.0100 1.434 0.0100 -9JP C10 O4 DOUBLE n 1.231 0.0100 1.231 0.0100 -9JP C1 C2 DOUBLE y 1.386 0.0100 1.386 0.0100 -9JP C1 C6 SINGLE y 1.390 0.0100 1.390 0.0100 -9JP C2 C3 SINGLE y 1.392 0.0100 1.392 0.0100 -9JP C5 C6 DOUBLE y 1.373 0.0107 1.373 0.0107 -9JP C3 O1 SINGLE n 1.389 0.0100 1.389 0.0100 -9JP C4 C3 DOUBLE y 1.372 0.0100 1.372 0.0100 -9JP C13 O1 SINGLE n 1.388 0.0129 1.388 0.0129 -9JP C4 C5 SINGLE y 1.390 0.0100 1.390 0.0100 -9JP C13 C18 SINGLE y 1.387 0.0131 1.387 0.0131 -9JP C13 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 -9JP C17 C18 DOUBLE y 1.374 0.0138 1.374 0.0138 -9JP C27 N3 SINGLE n 1.466 0.0100 1.466 0.0100 -9JP C14 C24 SINGLE n 1.504 0.0124 1.504 0.0124 -9JP C14 C15 SINGLE y 1.429 0.0140 1.429 0.0140 -9JP C17 N3 SINGLE n 1.436 0.0106 1.436 0.0106 -9JP C16 C17 SINGLE y 1.424 0.0115 1.424 0.0115 -9JP C25 N3 SINGLE n 1.352 0.0199 1.352 0.0199 -9JP C15 C16 DOUBLE y 1.419 0.0100 1.419 0.0100 -9JP C15 C19 SINGLE y 1.410 0.0105 1.410 0.0105 -9JP C25 O5 DOUBLE n 1.223 0.0143 1.223 0.0143 -9JP C25 C26 SINGLE n 1.503 0.0158 1.503 0.0158 -9JP C16 C22 SINGLE y 1.417 0.0100 1.417 0.0100 -9JP C19 C20 DOUBLE y 1.378 0.0100 1.378 0.0100 -9JP C26 F1 SINGLE n 1.328 0.0174 1.328 0.0174 -9JP C21 C22 DOUBLE y 1.366 0.0125 1.366 0.0125 -9JP C20 C21 SINGLE y 1.399 0.0124 1.399 0.0124 -9JP C20 C23 SINGLE n 1.440 0.0102 1.440 0.0102 -9JP C23 N4 TRIPLE n 1.149 0.0200 1.149 0.0200 -9JP C4 H1 SINGLE n 1.082 0.0130 0.942 0.0174 -9JP C1 H2 SINGLE n 1.082 0.0130 0.942 0.0174 -9JP C11 H3 SINGLE n 1.082 0.0130 0.935 0.0100 -9JP C12 H4 SINGLE n 1.082 0.0130 0.933 0.0100 -9JP C18 H5 SINGLE n 1.082 0.0130 0.943 0.0168 -9JP C19 H6 SINGLE n 1.082 0.0130 0.945 0.0200 -9JP C21 H7 SINGLE n 1.082 0.0130 0.945 0.0184 -9JP C22 H8 SINGLE n 1.082 0.0130 0.943 0.0175 -9JP C24 H9 SINGLE n 1.089 0.0100 0.973 0.0200 -9JP C24 H10 SINGLE n 1.089 0.0100 0.973 0.0200 -9JP C24 H11 SINGLE n 1.089 0.0100 0.973 0.0200 -9JP C26 H12 SINGLE n 1.089 0.0100 0.971 0.0145 -9JP C26 H13 SINGLE n 1.089 0.0100 0.971 0.0145 -9JP C27 H14 SINGLE n 1.089 0.0100 0.970 0.0149 -9JP C27 H15 SINGLE n 1.089 0.0100 0.970 0.0149 -9JP C27 H16 SINGLE n 1.089 0.0100 0.970 0.0149 -9JP C5 H17 SINGLE n 1.082 0.0130 0.943 0.0183 -9JP C6 H18 SINGLE n 1.082 0.0130 0.943 0.0183 -9JP C7 H19 SINGLE n 1.089 0.0100 0.990 0.0100 -9JP C7 H20 SINGLE n 1.089 0.0100 0.990 0.0100 -9JP C8 H21 SINGLE n 1.089 0.0100 0.983 0.0100 -9JP C8 H22 SINGLE n 1.089 0.0100 0.983 0.0100 -9JP N2 H23 SINGLE n 1.016 0.0100 0.889 0.0200 +9JP C9 O3 DOUBLE n 1.221 0.0110 1.221 0.0110 +9JP C7 C8 SINGLE n 1.508 0.0133 1.508 0.0133 +9JP N1 C8 SINGLE n 1.472 0.0100 1.472 0.0100 +9JP N1 C9 SINGLE y 1.381 0.0163 1.381 0.0163 +9JP C9 N2 SINGLE y 1.375 0.0100 1.375 0.0100 +9JP C7 O2 SINGLE n 1.431 0.0120 1.431 0.0120 +9JP N1 C12 SINGLE y 1.364 0.0100 1.364 0.0100 +9JP C10 N2 SINGLE y 1.382 0.0100 1.382 0.0100 +9JP C11 C12 DOUBLE y 1.327 0.0100 1.327 0.0100 +9JP C2 O2 SINGLE n 1.366 0.0103 1.366 0.0103 +9JP C10 C11 SINGLE y 1.435 0.0100 1.435 0.0100 +9JP C10 O4 DOUBLE n 1.233 0.0100 1.233 0.0100 +9JP C1 C2 DOUBLE y 1.386 0.0102 1.386 0.0102 +9JP C1 C6 SINGLE y 1.389 0.0128 1.389 0.0128 +9JP C2 C3 SINGLE y 1.391 0.0100 1.391 0.0100 +9JP C5 C6 DOUBLE y 1.371 0.0139 1.371 0.0139 +9JP C3 O1 SINGLE n 1.394 0.0100 1.394 0.0100 +9JP C4 C3 DOUBLE y 1.373 0.0138 1.373 0.0138 +9JP C13 O1 SINGLE n 1.392 0.0100 1.392 0.0100 +9JP C4 C5 SINGLE y 1.389 0.0128 1.389 0.0128 +9JP C13 C18 SINGLE y 1.384 0.0100 1.384 0.0100 +9JP C13 C14 DOUBLE y 1.393 0.0100 1.393 0.0100 +9JP C17 C18 DOUBLE y 1.388 0.0141 1.388 0.0141 +9JP C27 N3 SINGLE n 1.466 0.0110 1.466 0.0110 +9JP C14 C24 SINGLE n 1.504 0.0100 1.504 0.0100 +9JP C14 C15 SINGLE y 1.443 0.0140 1.443 0.0140 +9JP C17 N3 SINGLE n 1.431 0.0100 1.431 0.0100 +9JP C16 C17 SINGLE y 1.425 0.0100 1.425 0.0100 +9JP C25 N3 SINGLE n 1.335 0.0200 1.335 0.0200 +9JP C15 C16 DOUBLE y 1.426 0.0100 1.426 0.0100 +9JP C15 C19 SINGLE y 1.420 0.0134 1.420 0.0134 +9JP C25 O5 DOUBLE n 1.216 0.0149 1.216 0.0149 +9JP C25 C26 SINGLE n 1.511 0.0175 1.511 0.0175 +9JP C16 C22 SINGLE y 1.414 0.0107 1.414 0.0107 +9JP C19 C20 DOUBLE y 1.374 0.0100 1.374 0.0100 +9JP C26 F1 SINGLE n 1.392 0.0116 1.392 0.0116 +9JP C21 C22 DOUBLE y 1.364 0.0100 1.364 0.0100 +9JP C20 C21 SINGLE y 1.414 0.0100 1.414 0.0100 +9JP C20 C23 SINGLE n 1.443 0.0100 1.443 0.0100 +9JP C23 N4 TRIPLE n 1.143 0.0104 1.143 0.0104 +9JP C4 H1 SINGLE n 1.085 0.0150 0.943 0.0190 +9JP C1 H2 SINGLE n 1.085 0.0150 0.943 0.0190 +9JP C11 H3 SINGLE n 1.085 0.0150 0.939 0.0100 +9JP C12 H4 SINGLE n 1.085 0.0150 0.934 0.0100 +9JP C18 H5 SINGLE n 1.085 0.0150 0.943 0.0186 +9JP C19 H6 SINGLE n 1.085 0.0150 0.945 0.0100 +9JP C21 H7 SINGLE n 1.085 0.0150 0.944 0.0182 +9JP C22 H8 SINGLE n 1.085 0.0150 0.960 0.0100 +9JP C24 H9 SINGLE n 1.092 0.0100 0.970 0.0185 +9JP C24 H10 SINGLE n 1.092 0.0100 0.970 0.0185 +9JP C24 H11 SINGLE n 1.092 0.0100 0.970 0.0185 +9JP C26 H12 SINGLE n 1.092 0.0100 0.990 0.0100 +9JP C26 H13 SINGLE n 1.092 0.0100 0.990 0.0100 +9JP C27 H14 SINGLE n 1.092 0.0100 0.973 0.0155 +9JP C27 H15 SINGLE n 1.092 0.0100 0.973 0.0155 +9JP C27 H16 SINGLE n 1.092 0.0100 0.973 0.0155 +9JP C5 H17 SINGLE n 1.085 0.0150 0.944 0.0200 +9JP C6 H18 SINGLE n 1.085 0.0150 0.944 0.0200 +9JP C7 H19 SINGLE n 1.092 0.0100 0.988 0.0100 +9JP C7 H20 SINGLE n 1.092 0.0100 0.988 0.0100 +9JP C8 H21 SINGLE n 1.092 0.0100 0.978 0.0135 +9JP C8 H22 SINGLE n 1.092 0.0100 0.978 0.0135 +9JP N2 H23 SINGLE n 1.013 0.0120 0.872 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -161,111 +227,112 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9JP C3 C4 C5 119.955 1.50 -9JP C3 C4 H1 119.953 1.50 -9JP C5 C4 H1 120.092 1.50 -9JP C8 N1 C9 118.165 1.50 -9JP C8 N1 C12 120.778 1.50 -9JP C9 N1 C12 121.057 1.50 -9JP C2 C1 C6 120.251 1.50 -9JP C2 C1 H2 119.730 1.50 -9JP C6 C1 H2 120.019 1.50 -9JP N2 C10 C11 114.483 1.50 -9JP N2 C10 O4 119.489 1.50 -9JP C11 C10 O4 126.028 1.50 -9JP C12 C11 C10 119.971 1.50 -9JP C12 C11 H3 120.072 1.50 -9JP C10 C11 H3 119.958 1.50 -9JP N1 C12 C11 122.666 1.50 -9JP N1 C12 H4 118.649 1.50 -9JP C11 C12 H4 118.685 1.50 -9JP O1 C13 C18 119.987 3.00 -9JP O1 C13 C14 118.458 1.78 -9JP C18 C13 C14 121.555 1.50 -9JP C13 C14 C24 120.960 1.50 -9JP C13 C14 C15 119.017 1.50 -9JP C24 C14 C15 120.022 1.70 -9JP C14 C15 C16 119.678 1.50 -9JP C14 C15 C19 120.966 1.50 -9JP C16 C15 C19 119.355 1.50 -9JP C17 C16 C15 119.391 1.50 -9JP C17 C16 C22 121.627 1.55 -9JP C15 C16 C22 118.982 1.50 -9JP C18 C17 N3 120.435 1.50 -9JP C18 C17 C16 120.097 1.61 -9JP N3 C17 C16 119.468 2.28 -9JP C13 C18 C17 120.262 1.50 -9JP C13 C18 H5 120.111 1.50 -9JP C17 C18 H5 119.627 1.50 -9JP C15 C19 C20 120.765 1.50 -9JP C15 C19 H6 119.569 1.50 -9JP C20 C19 H6 119.665 1.50 -9JP O2 C2 C1 124.866 1.50 -9JP O2 C2 C3 116.316 2.33 -9JP C1 C2 C3 118.818 1.50 -9JP C19 C20 C21 119.052 1.50 -9JP C19 C20 C23 120.448 1.50 -9JP C21 C20 C23 120.500 1.50 -9JP C22 C21 C20 120.997 1.50 -9JP C22 C21 H7 119.328 1.50 -9JP C20 C21 H7 119.676 1.50 -9JP C16 C22 C21 120.853 1.50 -9JP C16 C22 H8 119.570 1.50 -9JP C21 C22 H8 119.572 1.50 -9JP C20 C23 N4 177.968 1.50 -9JP C14 C24 H9 109.749 1.50 -9JP C14 C24 H10 109.749 1.50 -9JP C14 C24 H11 109.749 1.50 -9JP H9 C24 H10 109.180 1.50 -9JP H9 C24 H11 109.180 1.50 -9JP H10 C24 H11 109.180 1.50 -9JP N3 C25 O5 121.822 1.50 -9JP N3 C25 C26 117.033 1.50 -9JP O5 C25 C26 121.145 1.91 -9JP C25 C26 F1 111.785 1.69 -9JP C25 C26 H12 109.559 1.50 -9JP C25 C26 H13 109.559 1.50 -9JP F1 C26 H12 108.415 2.17 -9JP F1 C26 H13 108.415 2.17 -9JP H12 C26 H13 109.375 1.50 -9JP N3 C27 H14 109.527 1.50 -9JP N3 C27 H15 109.527 1.50 -9JP N3 C27 H16 109.527 1.50 -9JP H14 C27 H15 109.352 1.56 -9JP H14 C27 H16 109.352 1.56 -9JP H15 C27 H16 109.352 1.56 -9JP C2 C3 O1 117.867 2.02 -9JP C2 C3 C4 119.680 1.50 -9JP O1 C3 C4 122.453 2.43 -9JP C6 C5 C4 120.648 1.50 -9JP C6 C5 H17 119.861 1.50 -9JP C4 C5 H17 119.492 1.50 -9JP C1 C6 C5 120.648 1.50 -9JP C1 C6 H18 119.492 1.50 -9JP C5 C6 H18 119.861 1.50 -9JP C8 C7 O2 107.560 1.73 -9JP C8 C7 H19 109.619 1.50 -9JP C8 C7 H20 109.619 1.50 -9JP O2 C7 H19 109.991 1.50 -9JP O2 C7 H20 109.991 1.50 -9JP H19 C7 H20 108.319 1.50 -9JP C7 C8 N1 112.567 1.89 -9JP C7 C8 H21 109.062 1.50 -9JP C7 C8 H22 109.062 1.50 -9JP N1 C8 H21 108.980 1.50 -9JP N1 C8 H22 108.980 1.50 -9JP H21 C8 H22 107.833 1.50 -9JP O3 C9 N1 122.932 1.50 -9JP O3 C9 N2 122.187 1.50 -9JP N1 C9 N2 114.881 1.50 -9JP C9 N2 C10 126.946 1.50 -9JP C9 N2 H23 115.970 1.50 -9JP C10 N2 H23 117.080 1.73 -9JP C27 N3 C17 118.010 1.70 -9JP C27 N3 C25 118.768 1.64 -9JP C17 N3 C25 123.222 1.50 -9JP C3 O1 C13 118.469 2.57 -9JP C7 O2 C2 117.255 1.53 +9JP C3 C4 C5 119.598 1.50 +9JP C3 C4 H1 120.153 1.50 +9JP C5 C4 H1 120.249 1.50 +9JP C8 N1 C9 118.246 1.50 +9JP C8 N1 C12 120.745 1.50 +9JP C9 N1 C12 121.008 1.50 +9JP C2 C1 C6 120.069 1.50 +9JP C2 C1 H2 119.799 1.50 +9JP C6 C1 H2 120.131 1.50 +9JP N2 C10 C11 114.496 1.50 +9JP N2 C10 O4 119.668 1.50 +9JP C11 C10 O4 125.836 1.50 +9JP C12 C11 C10 119.994 1.50 +9JP C12 C11 H3 120.078 1.50 +9JP C10 C11 H3 119.928 1.50 +9JP N1 C12 C11 122.741 1.50 +9JP N1 C12 H4 118.629 1.50 +9JP C11 C12 H4 118.630 1.50 +9JP O1 C13 C18 120.024 3.00 +9JP O1 C13 C14 118.584 3.00 +9JP C18 C13 C14 121.392 1.50 +9JP C13 C14 C24 121.049 1.77 +9JP C13 C14 C15 118.849 1.50 +9JP C24 C14 C15 120.102 2.86 +9JP C14 C15 C16 119.722 1.50 +9JP C14 C15 C19 121.055 1.71 +9JP C16 C15 C19 119.223 1.50 +9JP C17 C16 C15 119.645 1.50 +9JP C17 C16 C22 121.599 2.12 +9JP C15 C16 C22 118.756 1.50 +9JP C18 C17 N3 120.989 1.50 +9JP C18 C17 C16 120.070 2.36 +9JP N3 C17 C16 118.941 1.50 +9JP C13 C18 C17 120.320 1.50 +9JP C13 C18 H5 119.993 1.50 +9JP C17 C18 H5 119.689 1.50 +9JP C15 C19 C20 120.771 1.50 +9JP C15 C19 H6 119.218 1.50 +9JP C20 C19 H6 120.012 1.50 +9JP O2 C2 C1 125.009 2.84 +9JP O2 C2 C3 116.489 1.50 +9JP C1 C2 C3 118.502 1.50 +9JP C19 C20 C21 120.406 1.50 +9JP C19 C20 C23 120.214 1.50 +9JP C21 C20 C23 119.379 1.50 +9JP C22 C21 C20 120.129 1.50 +9JP C22 C21 H7 119.686 1.50 +9JP C20 C21 H7 120.184 1.50 +9JP C16 C22 C21 120.715 1.50 +9JP C16 C22 H8 119.634 1.50 +9JP C21 C22 H8 119.651 1.50 +9JP C20 C23 N4 180.000 3.00 +9JP C14 C24 H9 109.710 1.50 +9JP C14 C24 H10 109.710 1.50 +9JP C14 C24 H11 109.710 1.50 +9JP H9 C24 H10 109.207 2.17 +9JP H9 C24 H11 109.207 2.17 +9JP H10 C24 H11 109.207 2.17 +9JP N3 C25 O5 121.949 1.50 +9JP N3 C25 C26 116.975 2.22 +9JP O5 C25 C26 121.076 3.00 +9JP C25 C26 F1 111.816 3.00 +9JP C25 C26 H12 109.114 1.50 +9JP C25 C26 H13 109.114 1.50 +9JP F1 C26 H12 109.136 1.50 +9JP F1 C26 H13 109.136 1.50 +9JP H12 C26 H13 108.280 1.50 +9JP N3 C27 H14 109.705 1.75 +9JP N3 C27 H15 109.705 1.75 +9JP N3 C27 H16 109.705 1.75 +9JP H14 C27 H15 109.349 2.63 +9JP H14 C27 H16 109.349 2.63 +9JP H15 C27 H16 109.349 2.63 +9JP C2 C3 O1 117.555 3.00 +9JP C2 C3 C4 120.885 1.50 +9JP O1 C3 C4 121.560 3.00 +9JP C6 C5 C4 120.473 1.50 +9JP C6 C5 H17 119.959 1.50 +9JP C4 C5 H17 119.569 1.50 +9JP C1 C6 C5 120.473 1.50 +9JP C1 C6 H18 119.569 1.50 +9JP C5 C6 H18 119.959 1.50 +9JP C8 C7 O2 106.136 1.50 +9JP C8 C7 H19 110.465 1.50 +9JP C8 C7 H20 110.465 1.50 +9JP O2 C7 H19 109.849 1.50 +9JP O2 C7 H20 109.849 1.50 +9JP H19 C7 H20 108.657 1.50 +9JP C7 C8 N1 112.456 2.03 +9JP C7 C8 H21 109.172 1.50 +9JP C7 C8 H22 109.172 1.50 +9JP N1 C8 H21 108.972 1.50 +9JP N1 C8 H22 108.972 1.50 +9JP H21 C8 H22 107.892 1.50 +9JP O3 C9 N1 122.959 1.50 +9JP O3 C9 N2 122.243 1.50 +9JP N1 C9 N2 114.799 1.50 +9JP C9 N2 C10 126.957 1.50 +9JP C9 N2 H23 115.864 2.73 +9JP C10 N2 H23 117.183 3.00 +9JP C27 N3 C17 117.990 2.73 +9JP C27 N3 C25 118.661 2.80 +9JP C17 N3 C25 123.349 2.56 +9JP C3 O1 C13 118.073 3.00 +9JP C7 O2 C2 117.353 2.02 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -276,115 +343,153 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9JP const_59 O1 C3 C4 C5 180.000 10.0 2 -9JP const_81 C3 C4 C5 C6 0.000 10.0 2 -9JP const_27 N3 C17 C18 C13 180.000 10.0 2 -9JP sp2_sp2_8 C18 C17 N3 C27 0.000 5.0 2 -9JP const_54 C15 C19 C20 C23 180.000 10.0 2 -9JP const_64 O2 C2 C3 O1 0.000 10.0 2 -9JP sp2_sp2_1 C1 C2 O2 C7 180.000 5.0 2 -9JP const_51 C23 C20 C21 C22 180.000 10.0 2 -9JP other_tor_1 N4 C23 C20 C19 90.000 10.0 1 -9JP const_45 C20 C21 C22 C16 0.000 10.0 2 -9JP sp2_sp3_20 N3 C25 C26 F1 120.000 10.0 6 -9JP sp2_sp2_14 O5 C25 N3 C27 180.000 5.0 2 -9JP sp2_sp3_2 C9 N1 C8 C7 -90.000 10.0 6 -9JP const_sp2_sp2_4 O3 C9 N1 C8 0.000 5.0 2 -9JP const_78 C11 C12 N1 C8 180.000 10.0 2 -9JP sp2_sp3_10 C25 N3 C27 H14 180.000 10.0 6 -9JP sp2_sp2_3 C2 C3 O1 C13 180.000 5.0 2 -9JP const_73 C4 C5 C6 C1 0.000 10.0 2 -9JP sp3_sp3_1 O2 C7 C8 N1 180.000 10.0 3 -9JP sp3_sp3_10 C8 C7 O2 C2 180.000 10.0 3 -9JP const_sp2_sp2_7 O3 C9 N2 C10 180.000 5.0 2 -9JP const_66 C6 C1 C2 O2 180.000 10.0 2 -9JP const_69 C2 C1 C6 C5 0.000 10.0 2 -9JP const_11 O4 C10 N2 C9 180.000 10.0 2 -9JP const_15 O4 C10 C11 C12 180.000 10.0 2 -9JP const_17 C10 C11 C12 N1 0.000 10.0 2 -9JP const_23 O1 C13 C18 C17 180.000 10.0 2 -9JP sp2_sp2_5 C18 C13 O1 C3 180.000 5.0 2 -9JP const_88 O1 C13 C14 C24 0.000 10.0 2 -9JP sp2_sp3_13 C13 C14 C24 H9 150.000 10.0 6 -9JP const_39 C24 C14 C15 C16 180.000 10.0 2 -9JP const_91 C14 C15 C19 C20 180.000 10.0 2 -9JP const_33 C14 C15 C16 C17 0.000 10.0 2 -9JP const_30 C15 C16 C17 N3 180.000 10.0 2 -9JP const_43 C17 C16 C22 C21 180.000 10.0 2 +9JP const_0 O1 C3 C4 C5 180.000 0.0 1 +9JP const_1 C3 C4 C5 C6 0.000 0.0 1 +9JP const_2 N3 C17 C18 C13 180.000 0.0 1 +9JP sp2_sp2_1 C18 C17 N3 C27 0.000 5.0 2 +9JP const_3 C15 C19 C20 C23 180.000 0.0 1 +9JP const_4 O2 C2 C3 O1 0.000 0.0 1 +9JP sp2_sp2_2 C1 C2 O2 C7 180.000 5.0 2 +9JP const_5 C23 C20 C21 C22 180.000 0.0 1 +9JP const_6 C20 C21 C22 C16 0.000 0.0 1 +9JP sp2_sp3_1 N3 C25 C26 F1 120.000 20.0 6 +9JP sp2_sp2_3 O5 C25 N3 C27 180.000 5.0 2 +9JP sp2_sp3_2 C9 N1 C8 C7 -90.000 20.0 6 +9JP const_7 O3 C9 N1 C8 0.000 0.0 1 +9JP const_8 C11 C12 N1 C8 180.000 0.0 1 +9JP sp2_sp3_3 C25 N3 C27 H14 180.000 20.0 6 +9JP sp2_sp2_4 C2 C3 O1 C13 180.000 5.0 2 +9JP const_9 C4 C5 C6 C1 0.000 0.0 1 +9JP sp3_sp3_1 O2 C7 C8 N1 180.000 10.0 3 +9JP sp2_sp3_4 C8 C7 O2 C2 180.000 20.0 3 +9JP const_10 O3 C9 N2 C10 180.000 0.0 1 +9JP const_11 C6 C1 C2 O2 180.000 0.0 1 +9JP const_12 C2 C1 C6 C5 0.000 0.0 1 +9JP const_13 O4 C10 N2 C9 180.000 0.0 1 +9JP const_14 O4 C10 C11 C12 180.000 0.0 1 +9JP const_15 C10 C11 C12 N1 0.000 0.0 1 +9JP const_16 O1 C13 C18 C17 180.000 0.0 1 +9JP sp2_sp2_5 C18 C13 O1 C3 180.000 5.0 2 +9JP const_17 O1 C13 C14 C24 0.000 0.0 1 +9JP sp2_sp3_5 C13 C14 C24 H9 150.000 20.0 6 +9JP const_18 C24 C14 C15 C16 180.000 0.0 1 +9JP const_19 C14 C15 C19 C20 180.000 0.0 1 +9JP const_20 C14 C15 C16 C17 0.000 0.0 1 +9JP const_21 C15 C16 C17 N3 180.000 0.0 1 +9JP const_22 C17 C16 C22 C21 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -9JP plan-1 C13 0.020 -9JP plan-1 C14 0.020 -9JP plan-1 C15 0.020 -9JP plan-1 C16 0.020 -9JP plan-1 C17 0.020 -9JP plan-1 C18 0.020 -9JP plan-1 C19 0.020 -9JP plan-1 C20 0.020 -9JP plan-1 C21 0.020 -9JP plan-1 C22 0.020 -9JP plan-1 C23 0.020 -9JP plan-1 C24 0.020 -9JP plan-1 H5 0.020 -9JP plan-1 H6 0.020 -9JP plan-1 H7 0.020 -9JP plan-1 H8 0.020 -9JP plan-1 N3 0.020 -9JP plan-1 O1 0.020 -9JP plan-2 C1 0.020 -9JP plan-2 C2 0.020 -9JP plan-2 C3 0.020 -9JP plan-2 C4 0.020 -9JP plan-2 C5 0.020 -9JP plan-2 C6 0.020 -9JP plan-2 H1 0.020 -9JP plan-2 H17 0.020 -9JP plan-2 H18 0.020 -9JP plan-2 H2 0.020 -9JP plan-2 O1 0.020 -9JP plan-2 O2 0.020 -9JP plan-3 C10 0.020 -9JP plan-3 C11 0.020 -9JP plan-3 C12 0.020 -9JP plan-3 C8 0.020 -9JP plan-3 C9 0.020 -9JP plan-3 H23 0.020 -9JP plan-3 H3 0.020 -9JP plan-3 H4 0.020 -9JP plan-3 N1 0.020 -9JP plan-3 N2 0.020 -9JP plan-3 O3 0.020 -9JP plan-3 O4 0.020 -9JP plan-4 C25 0.020 -9JP plan-4 C26 0.020 -9JP plan-4 N3 0.020 -9JP plan-4 O5 0.020 -9JP plan-5 C17 0.020 -9JP plan-5 C25 0.020 -9JP plan-5 C27 0.020 -9JP plan-5 N3 0.020 +9JP plan-1 C1 0.020 +9JP plan-1 C2 0.020 +9JP plan-1 C3 0.020 +9JP plan-1 C4 0.020 +9JP plan-1 C5 0.020 +9JP plan-1 C6 0.020 +9JP plan-1 H1 0.020 +9JP plan-1 H17 0.020 +9JP plan-1 H18 0.020 +9JP plan-1 H2 0.020 +9JP plan-1 O1 0.020 +9JP plan-1 O2 0.020 +9JP plan-2 C13 0.020 +9JP plan-2 C14 0.020 +9JP plan-2 C15 0.020 +9JP plan-2 C16 0.020 +9JP plan-2 C17 0.020 +9JP plan-2 C18 0.020 +9JP plan-2 C19 0.020 +9JP plan-2 C22 0.020 +9JP plan-2 C24 0.020 +9JP plan-2 H5 0.020 +9JP plan-2 N3 0.020 +9JP plan-2 O1 0.020 +9JP plan-3 C14 0.020 +9JP plan-3 C15 0.020 +9JP plan-3 C16 0.020 +9JP plan-3 C17 0.020 +9JP plan-3 C19 0.020 +9JP plan-3 C20 0.020 +9JP plan-3 C21 0.020 +9JP plan-3 C22 0.020 +9JP plan-3 C23 0.020 +9JP plan-3 H6 0.020 +9JP plan-3 H7 0.020 +9JP plan-3 H8 0.020 +9JP plan-4 C10 0.020 +9JP plan-4 C11 0.020 +9JP plan-4 C12 0.020 +9JP plan-4 C8 0.020 +9JP plan-4 C9 0.020 +9JP plan-4 H23 0.020 +9JP plan-4 H3 0.020 +9JP plan-4 H4 0.020 +9JP plan-4 N1 0.020 +9JP plan-4 N2 0.020 +9JP plan-4 O3 0.020 +9JP plan-4 O4 0.020 +9JP plan-5 C25 0.020 +9JP plan-5 C26 0.020 +9JP plan-5 N3 0.020 +9JP plan-5 O5 0.020 +9JP plan-6 C17 0.020 +9JP plan-6 C25 0.020 +9JP plan-6 C27 0.020 +9JP plan-6 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9JP ring-1 C4 YES +9JP ring-1 C1 YES +9JP ring-1 C2 YES +9JP ring-1 C3 YES +9JP ring-1 C5 YES +9JP ring-1 C6 YES +9JP ring-2 C13 YES +9JP ring-2 C14 YES +9JP ring-2 C15 YES +9JP ring-2 C16 YES +9JP ring-2 C17 YES +9JP ring-2 C18 YES +9JP ring-3 C15 YES +9JP ring-3 C16 YES +9JP ring-3 C19 YES +9JP ring-3 C20 YES +9JP ring-3 C21 YES +9JP ring-3 C22 YES +9JP ring-4 N1 YES +9JP ring-4 C10 YES +9JP ring-4 C11 YES +9JP ring-4 C12 YES +9JP ring-4 C9 YES +9JP ring-4 N2 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -9JP SMILES ACDLabs 12.01 c1c(c(ccc1)OCCN2C=CC(=O)NC2=O)Oc3cc(c4c(c3C)cc(cc4)C#N)N(C(=O)CF)C -9JP InChI InChI 1.03 InChI=1S/C27H23FN4O5/c1-17-20-13-18(16-29)7-8-19(20)21(31(2)26(34)15-28)14-24(17)37-23-6-4-3-5-22(23)36-12-11-32-10-9-25(33)30-27(32)35/h3-10,13-14H,11-12,15H2,1-2H3,(H,30,33,35) -9JP InChIKey InChI 1.03 FGIZVIJZVLIADM-UHFFFAOYSA-N -9JP SMILES_CANONICAL CACTVS 3.385 CN(C(=O)CF)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N -9JP SMILES CACTVS 3.385 CN(C(=O)CF)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N -9JP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)N(C)C(=O)CF)C#N -9JP SMILES "OpenEye OEToolkits" 2.0.6 Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)N(C)C(=O)CF)C#N +9JP SMILES ACDLabs 12.01 "c1c(c(ccc1)OCCN2C=CC(=O)NC2=O)Oc3cc(c4c(c3C)cc(cc4)C#N)N(C(=O)CF)C" +9JP InChI InChI 1.03 "InChI=1S/C27H23FN4O5/c1-17-20-13-18(16-29)7-8-19(20)21(31(2)26(34)15-28)14-24(17)37-23-6-4-3-5-22(23)36-12-11-32-10-9-25(33)30-27(32)35/h3-10,13-14H,11-12,15H2,1-2H3,(H,30,33,35)" +9JP InChIKey InChI 1.03 FGIZVIJZVLIADM-UHFFFAOYSA-N +9JP SMILES_CANONICAL CACTVS 3.385 "CN(C(=O)CF)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N" +9JP SMILES CACTVS 3.385 "CN(C(=O)CF)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N" +9JP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)N(C)C(=O)CF)C#N" +9JP SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)N(C)C(=O)CF)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -9JP acedrg 243 "dictionary generator" -9JP acedrg_database 11 "data source" -9JP rdkit 2017.03.2 "Chemoinformatics tool" -9JP refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9JP acedrg 326 "dictionary generator" +9JP acedrg_database 12 "data source" +9JP rdkit 2023.03.3 "Chemoinformatics tool" +9JP servalcat 0.4.120 'optimization tool' diff --git a/9/9K7.cif b/9/9K7.cif index a7ee306be..694eef962 100644 --- a/9/9K7.cif +++ b/9/9K7.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,152 +7,219 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -9K7 9K7 2-chloro-N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylacetamide NON-POLYMER 60 37 . -# +9K7 9K7 "2-chloro-N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylacetamide" NON-POLYMER 60 37 . + data_comp_9K7 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9K7 C26 C CH2 0 845.241 -30.140 147.241 -9K7 C25 C C 0 844.018 -29.548 146.557 -9K7 C27 C CH3 0 841.955 -29.869 145.270 -9K7 N4 N NSP 0 840.160 -36.249 149.874 -9K7 C24 C CH3 0 844.119 -36.096 145.231 -9K7 C22 C CR16 0 841.829 -32.328 147.647 -9K7 C21 C CR16 0 841.207 -33.231 148.466 -9K7 N3 N N 0 843.167 -30.418 145.892 -9K7 C23 C CSP 0 840.762 -35.543 149.193 -9K7 C20 C CR6 0 841.425 -34.608 148.322 -9K7 C1 C CR16 0 848.224 -32.883 141.690 -9K7 C2 C CR6 0 846.991 -33.451 141.999 -9K7 C7 C CH2 0 846.658 -34.807 140.049 -9K7 C6 C CR16 0 849.047 -32.393 142.700 -9K7 C5 C CR16 0 848.642 -32.466 144.010 -9K7 C4 C CR16 0 847.412 -33.033 144.332 -9K7 C3 C CR6 0 846.587 -33.519 143.339 -9K7 C8 C CH2 0 845.544 -35.657 139.495 -9K7 C9 C CR6 0 846.018 -37.893 140.439 -9K7 C10 C CR6 0 844.443 -38.924 142.041 -9K7 C11 C CR16 0 843.625 -37.751 141.914 -9K7 C12 C CR16 0 844.011 -36.749 141.102 -9K7 C13 C CR6 0 844.471 -33.664 144.612 -9K7 O2 O O2 0 846.123 -33.962 141.070 -9K7 O1 O O2 0 845.344 -34.090 143.606 -9K7 N1 N NR6 0 845.174 -36.789 140.374 -9K7 C14 C CR6 0 843.850 -34.620 145.425 -9K7 N2 N NR6 0 845.598 -38.900 141.279 -9K7 C15 C CR66 0 842.949 -34.161 146.465 -9K7 C19 C CR16 0 842.283 -35.061 147.338 -9K7 O5 O O 0 843.795 -28.349 146.604 -9K7 C16 C CR66 0 842.717 -32.761 146.623 -9K7 C17 C CR6 0 843.383 -31.837 145.757 -9K7 C18 C CR16 0 844.229 -32.299 144.772 -9K7 O4 O O 0 844.199 -39.903 142.747 -9K7 O3 O O 0 847.065 -37.979 139.811 -9K7 CL1 CL CL 0 844.831 -31.019 148.720 -9K7 H1 H H 0 845.852 -29.419 147.470 -9K7 H2 H H 0 845.707 -30.737 146.631 -9K7 H3 H H 0 841.443 -30.581 144.854 -9K7 H4 H H 0 842.204 -29.218 144.596 -9K7 H5 H H 0 841.411 -29.437 145.947 -9K7 H6 H H 0 843.279 -36.587 145.214 -9K7 H7 H H 0 844.669 -36.428 145.965 -9K7 H8 H H 0 844.585 -36.249 144.391 -9K7 H9 H H 0 841.664 -31.409 147.767 -9K7 H10 H H 0 840.621 -32.918 149.139 -9K7 H11 H H 0 848.505 -32.832 140.792 -9K7 H12 H H 0 847.048 -34.257 139.324 -9K7 H13 H H 0 847.372 -35.385 140.419 -9K7 H14 H H 0 849.881 -32.011 142.481 -9K7 H15 H H 0 849.198 -32.133 144.696 -9K7 H16 H H 0 847.141 -33.077 145.233 -9K7 H17 H H 0 845.817 -36.009 138.619 -9K7 H18 H H 0 844.755 -35.089 139.351 -9K7 H19 H H 0 842.825 -37.684 142.395 -9K7 H20 H H 0 843.465 -35.996 141.035 -9K7 H21 H H 0 846.132 -39.611 141.331 -9K7 H22 H H 0 842.422 -35.988 147.251 -9K7 H23 H H 0 844.660 -31.676 144.211 +9K7 C26 C1 C CH2 0 -5.411 -1.406 2.130 +9K7 C25 C2 C C 0 -4.735 -0.567 3.207 +9K7 C27 C3 C CH3 0 -2.889 0.898 3.747 +9K7 N4 N1 N NSP 0 -0.696 -7.505 3.749 +9K7 C24 C4 C CH3 0 0.590 -3.057 -0.197 +9K7 C22 C5 C CR16 0 -2.639 -3.109 3.664 +9K7 C21 C6 C CR16 0 -2.296 -4.396 3.951 +9K7 N3 N2 N NH0 0 -3.361 -0.332 3.077 +9K7 C23 C7 C CSP 0 -0.975 -6.426 3.494 +9K7 C20 C8 C CR6 0 -1.330 -5.065 3.171 +9K7 C1 C9 C CR16 0 -0.436 2.297 -3.151 +9K7 C2 C10 C CR6 0 0.108 1.395 -2.235 +9K7 C7 C11 C CH2 0 2.424 2.202 -2.379 +9K7 C6 C12 C CR16 0 -1.791 2.296 -3.438 +9K7 C5 C13 C CR16 0 -2.624 1.420 -2.811 +9K7 C4 C14 C CR16 0 -2.115 0.517 -1.894 +9K7 C3 C15 C CR6 0 -0.772 0.542 -1.563 +9K7 C8 C16 C CH2 0 3.780 1.774 -1.869 +9K7 C9 C17 C CR6 0 5.149 3.826 -1.675 +9K7 C10 C18 C CR6 0 6.835 4.347 -3.398 +9K7 C11 C19 C CR16 0 6.450 3.136 -4.062 +9K7 C12 C20 C CR16 0 5.498 2.368 -3.546 +9K7 C13 C21 C CR6 0 -0.795 -1.046 0.433 +9K7 O2 O1 O O 0 1.429 1.304 -1.854 +9K7 O1 O2 O O 0 -0.224 -0.388 -0.666 +9K7 N1 N3 N NH0 0 4.845 2.664 -2.381 +9K7 C14 C22 C CR6 0 -0.444 -2.377 0.668 +9K7 N2 N4 N NH1 0 6.139 4.601 -2.233 +9K7 C15 C23 C CR66 0 -1.072 -3.076 1.783 +9K7 C19 C24 C CR16 0 -0.738 -4.427 2.110 +9K7 O5 O3 O O 0 -5.407 -0.043 4.082 +9K7 C16 C25 C CR66 0 -2.049 -2.402 2.582 +9K7 C17 C26 C CR6 0 -2.418 -1.056 2.253 +9K7 C18 C27 C CR16 0 -1.748 -0.408 1.214 +9K7 O4 O4 O O 0 7.703 5.137 -3.777 +9K7 O3 O5 O O 0 4.594 4.148 -0.635 +9K7 CL1 CL1 CL CL 0 -7.001 -0.776 1.701 +9K7 H1 H1 H H 0 -5.510 -2.318 2.451 +9K7 H2 H2 H H 0 -4.860 -1.426 1.331 +9K7 H3 H3 H H 0 -1.929 1.006 3.636 +9K7 H4 H4 H H 0 -3.075 0.848 4.701 +9K7 H5 H5 H H 0 -3.344 1.671 3.370 +9K7 H6 H6 H H 0 1.312 -3.394 0.356 +9K7 H7 H7 H H 0 0.960 -2.439 -0.843 +9K7 H8 H8 H H 0 0.182 -3.799 -0.671 +9K7 H9 H9 H H 0 -3.300 -2.680 4.209 +9K7 H10 H10 H H 0 -2.706 -4.837 4.678 +9K7 H11 H11 H H 0 0.122 2.910 -3.597 +9K7 H12 H12 H H 0 2.414 2.175 -3.367 +9K7 H13 H13 H H 0 2.226 3.126 -2.089 +9K7 H14 H14 H H 0 -2.136 2.906 -4.069 +9K7 H15 H15 H H 0 -3.547 1.420 -3.006 +9K7 H16 H16 H H 0 -2.698 -0.081 -1.460 +9K7 H17 H17 H H 0 3.956 0.856 -2.157 +9K7 H18 H18 H H 0 3.778 1.784 -0.891 +9K7 H19 H19 H H 0 6.874 2.886 -4.862 +9K7 H20 H20 H H 0 5.265 1.586 -3.999 +9K7 H21 H21 H H 0 6.343 5.329 -1.797 +9K7 H22 H22 H H 0 -0.088 -4.889 1.604 +9K7 H23 H23 H H 0 -1.989 0.478 1.004 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9K7 C26 C(CNO)(Cl)(H)2 +9K7 C25 C(NC[6a]C)(CClHH)(O) +9K7 C27 C(NC[6a]C)(H)3 +9K7 N4 N(CC[6a]) +9K7 C24 C(C[6a]C[6a,6a]C[6a])(H)3 +9K7 C22 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|N<3>,3|C<3>} +9K7 C21 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +9K7 N3 N(C[6a]C[6a,6a]C[6a])(CH3)(CCO) +9K7 C23 C(C[6a]C[6a]2)(N) +9K7 C20 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CN){1|H<1>,2|C<3>} +9K7 C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +9K7 C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,2|H<1>} +9K7 C7 C(CN[6a]HH)(OC[6a])(H)2 +9K7 C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +9K7 C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +9K7 C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +9K7 C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC[6a]){1|C<3>,2|H<1>} +9K7 C8 C(N[6a]C[6a]2)(CHHO)(H)2 +9K7 C9 C[6a](N[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|O<1>} +9K7 C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +9K7 C11 C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +9K7 C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(H){1|N<3>,2|O<1>} +9K7 C13 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(OC[6a]){1|N<3>,2|C<3>} +9K7 O2 O(C[6a]C[6a]2)(CCHH) +9K7 O1 O(C[6a]C[6a]2)2 +9K7 N1 N[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CCHH){1|C<3>,2|H<1>} +9K7 C14 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CH3){2|H<1>,3|C<3>} +9K7 N2 N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +9K7 C15 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){1|C<2>,1|H<1>,1|N<3>,1|O<2>,2|C<3>} +9K7 C19 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,3|C<3>} +9K7 O5 O(CCN) +9K7 C16 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]N){1|C<4>,2|C<3>,3|H<1>} +9K7 C17 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NCC){1|H<1>,1|O<2>,3|C<3>} +9K7 C18 C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]O)(H){1|C<4>,2|C<3>} +9K7 O4 O(C[6a]C[6a]N[6a]) +9K7 O3 O(C[6a]N[6a]2) +9K7 CL1 Cl(CCHH) +9K7 H1 H(CClCH) +9K7 H2 H(CClCH) +9K7 H3 H(CHHN) +9K7 H4 H(CHHN) +9K7 H5 H(CHHN) +9K7 H6 H(CC[6a]HH) +9K7 H7 H(CC[6a]HH) +9K7 H8 H(CC[6a]HH) +9K7 H9 H(C[6a]C[6a,6a]C[6a]) +9K7 H10 H(C[6a]C[6a]2) +9K7 H11 H(C[6a]C[6a]2) +9K7 H12 H(CCHO) +9K7 H13 H(CCHO) +9K7 H14 H(C[6a]C[6a]2) +9K7 H15 H(C[6a]C[6a]2) +9K7 H16 H(C[6a]C[6a]2) +9K7 H17 H(CN[6a]CH) +9K7 H18 H(CN[6a]CH) +9K7 H19 H(C[6a]C[6a]2) +9K7 H20 H(C[6a]C[6a]N[6a]) +9K7 H21 H(N[6a]C[6a]2) +9K7 H22 H(C[6a]C[6a,6a]C[6a]) +9K7 H23 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9K7 C9 O3 DOUBLE n 1.222 0.0104 1.222 0.0104 -9K7 C7 C8 SINGLE n 1.504 0.0170 1.504 0.0170 -9K7 C8 N1 SINGLE n 1.471 0.0138 1.471 0.0138 -9K7 C9 N1 SINGLE y 1.383 0.0100 1.383 0.0100 -9K7 C9 N2 SINGLE y 1.373 0.0104 1.373 0.0104 -9K7 C7 O2 SINGLE n 1.427 0.0103 1.427 0.0103 -9K7 C12 N1 SINGLE y 1.367 0.0110 1.367 0.0110 -9K7 C10 N2 SINGLE y 1.381 0.0100 1.381 0.0100 -9K7 C11 C12 DOUBLE y 1.343 0.0119 1.343 0.0119 -9K7 C2 O2 SINGLE n 1.367 0.0100 1.367 0.0100 -9K7 C10 C11 SINGLE y 1.434 0.0100 1.434 0.0100 -9K7 C10 O4 DOUBLE n 1.231 0.0100 1.231 0.0100 -9K7 C1 C2 DOUBLE y 1.386 0.0100 1.386 0.0100 -9K7 C1 C6 SINGLE y 1.390 0.0100 1.390 0.0100 -9K7 C2 C3 SINGLE y 1.392 0.0100 1.392 0.0100 -9K7 C6 C5 DOUBLE y 1.373 0.0107 1.373 0.0107 -9K7 C3 O1 SINGLE n 1.389 0.0100 1.389 0.0100 -9K7 C4 C3 DOUBLE y 1.372 0.0100 1.372 0.0100 -9K7 C13 O1 SINGLE n 1.388 0.0129 1.388 0.0129 -9K7 C5 C4 SINGLE y 1.390 0.0100 1.390 0.0100 -9K7 C13 C18 SINGLE y 1.387 0.0131 1.387 0.0131 -9K7 C17 C18 DOUBLE y 1.374 0.0138 1.374 0.0138 -9K7 C13 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 -9K7 C27 N3 SINGLE n 1.466 0.0100 1.466 0.0100 -9K7 N3 C17 SINGLE n 1.436 0.0106 1.436 0.0106 -9K7 C25 N3 SINGLE n 1.352 0.0199 1.352 0.0199 -9K7 C16 C17 SINGLE y 1.424 0.0115 1.424 0.0115 -9K7 C24 C14 SINGLE n 1.504 0.0124 1.504 0.0124 -9K7 C14 C15 SINGLE y 1.429 0.0140 1.429 0.0140 -9K7 C25 O5 DOUBLE n 1.219 0.0100 1.219 0.0100 -9K7 C26 C25 SINGLE n 1.517 0.0100 1.517 0.0100 -9K7 C15 C16 SINGLE y 1.419 0.0100 1.419 0.0100 -9K7 C22 C16 DOUBLE y 1.417 0.0100 1.417 0.0100 -9K7 C15 C19 DOUBLE y 1.410 0.0105 1.410 0.0105 -9K7 C26 CL1 SINGLE n 1.767 0.0200 1.767 0.0200 -9K7 C22 C21 SINGLE y 1.366 0.0125 1.366 0.0125 -9K7 C20 C19 SINGLE y 1.378 0.0100 1.378 0.0100 -9K7 C21 C20 DOUBLE y 1.399 0.0124 1.399 0.0124 -9K7 C23 C20 SINGLE n 1.440 0.0102 1.440 0.0102 -9K7 N4 C23 TRIPLE n 1.149 0.0200 1.149 0.0200 -9K7 C26 H1 SINGLE n 1.089 0.0100 0.973 0.0130 -9K7 C26 H2 SINGLE n 1.089 0.0100 0.973 0.0130 -9K7 C27 H3 SINGLE n 1.089 0.0100 0.970 0.0149 -9K7 C27 H4 SINGLE n 1.089 0.0100 0.970 0.0149 -9K7 C27 H5 SINGLE n 1.089 0.0100 0.970 0.0149 -9K7 C24 H6 SINGLE n 1.089 0.0100 0.973 0.0200 -9K7 C24 H7 SINGLE n 1.089 0.0100 0.973 0.0200 -9K7 C24 H8 SINGLE n 1.089 0.0100 0.973 0.0200 -9K7 C22 H9 SINGLE n 1.082 0.0130 0.943 0.0175 -9K7 C21 H10 SINGLE n 1.082 0.0130 0.945 0.0184 -9K7 C1 H11 SINGLE n 1.082 0.0130 0.942 0.0174 -9K7 C7 H12 SINGLE n 1.089 0.0100 0.990 0.0100 -9K7 C7 H13 SINGLE n 1.089 0.0100 0.990 0.0100 -9K7 C6 H14 SINGLE n 1.082 0.0130 0.943 0.0183 -9K7 C5 H15 SINGLE n 1.082 0.0130 0.943 0.0183 -9K7 C4 H16 SINGLE n 1.082 0.0130 0.942 0.0174 -9K7 C8 H17 SINGLE n 1.089 0.0100 0.983 0.0100 -9K7 C8 H18 SINGLE n 1.089 0.0100 0.983 0.0100 -9K7 C11 H19 SINGLE n 1.082 0.0130 0.935 0.0100 -9K7 C12 H20 SINGLE n 1.082 0.0130 0.933 0.0100 -9K7 N2 H21 SINGLE n 1.016 0.0100 0.889 0.0200 -9K7 C19 H22 SINGLE n 1.082 0.0130 0.945 0.0200 -9K7 C18 H23 SINGLE n 1.082 0.0130 0.943 0.0168 +9K7 C9 O3 DOUBLE n 1.221 0.0110 1.221 0.0110 +9K7 C7 C8 SINGLE n 1.508 0.0133 1.508 0.0133 +9K7 C8 N1 SINGLE n 1.472 0.0100 1.472 0.0100 +9K7 C9 N1 SINGLE y 1.381 0.0163 1.381 0.0163 +9K7 C9 N2 SINGLE y 1.375 0.0100 1.375 0.0100 +9K7 C7 O2 SINGLE n 1.431 0.0120 1.431 0.0120 +9K7 C12 N1 SINGLE y 1.364 0.0100 1.364 0.0100 +9K7 C10 N2 SINGLE y 1.382 0.0100 1.382 0.0100 +9K7 C11 C12 DOUBLE y 1.327 0.0100 1.327 0.0100 +9K7 C2 O2 SINGLE n 1.366 0.0103 1.366 0.0103 +9K7 C10 C11 SINGLE y 1.435 0.0100 1.435 0.0100 +9K7 C10 O4 DOUBLE n 1.233 0.0100 1.233 0.0100 +9K7 C1 C2 DOUBLE y 1.386 0.0102 1.386 0.0102 +9K7 C1 C6 SINGLE y 1.389 0.0128 1.389 0.0128 +9K7 C2 C3 SINGLE y 1.391 0.0100 1.391 0.0100 +9K7 C6 C5 DOUBLE y 1.371 0.0139 1.371 0.0139 +9K7 C3 O1 SINGLE n 1.394 0.0100 1.394 0.0100 +9K7 C4 C3 DOUBLE y 1.373 0.0138 1.373 0.0138 +9K7 C13 O1 SINGLE n 1.392 0.0100 1.392 0.0100 +9K7 C5 C4 SINGLE y 1.389 0.0128 1.389 0.0128 +9K7 C13 C18 SINGLE y 1.384 0.0100 1.384 0.0100 +9K7 C17 C18 DOUBLE y 1.388 0.0141 1.388 0.0141 +9K7 C13 C14 DOUBLE y 1.393 0.0100 1.393 0.0100 +9K7 C27 N3 SINGLE n 1.466 0.0110 1.466 0.0110 +9K7 N3 C17 SINGLE n 1.431 0.0100 1.431 0.0100 +9K7 C25 N3 SINGLE n 1.335 0.0200 1.335 0.0200 +9K7 C16 C17 SINGLE y 1.425 0.0100 1.425 0.0100 +9K7 C24 C14 SINGLE n 1.504 0.0100 1.504 0.0100 +9K7 C14 C15 SINGLE y 1.443 0.0140 1.443 0.0140 +9K7 C25 O5 DOUBLE n 1.219 0.0100 1.219 0.0100 +9K7 C26 C25 SINGLE n 1.517 0.0100 1.517 0.0100 +9K7 C15 C16 SINGLE y 1.426 0.0100 1.426 0.0100 +9K7 C22 C16 DOUBLE y 1.414 0.0107 1.414 0.0107 +9K7 C15 C19 DOUBLE y 1.420 0.0134 1.420 0.0134 +9K7 C26 CL1 SINGLE n 1.763 0.0132 1.763 0.0132 +9K7 C22 C21 SINGLE y 1.364 0.0100 1.364 0.0100 +9K7 C20 C19 SINGLE y 1.374 0.0100 1.374 0.0100 +9K7 C21 C20 DOUBLE y 1.414 0.0100 1.414 0.0100 +9K7 C23 C20 SINGLE n 1.443 0.0100 1.443 0.0100 +9K7 N4 C23 TRIPLE n 1.143 0.0104 1.143 0.0104 +9K7 C26 H1 SINGLE n 1.092 0.0100 0.972 0.0112 +9K7 C26 H2 SINGLE n 1.092 0.0100 0.972 0.0112 +9K7 C27 H3 SINGLE n 1.092 0.0100 0.973 0.0155 +9K7 C27 H4 SINGLE n 1.092 0.0100 0.973 0.0155 +9K7 C27 H5 SINGLE n 1.092 0.0100 0.973 0.0155 +9K7 C24 H6 SINGLE n 1.092 0.0100 0.970 0.0185 +9K7 C24 H7 SINGLE n 1.092 0.0100 0.970 0.0185 +9K7 C24 H8 SINGLE n 1.092 0.0100 0.970 0.0185 +9K7 C22 H9 SINGLE n 1.085 0.0150 0.960 0.0100 +9K7 C21 H10 SINGLE n 1.085 0.0150 0.944 0.0182 +9K7 C1 H11 SINGLE n 1.085 0.0150 0.943 0.0190 +9K7 C7 H12 SINGLE n 1.092 0.0100 0.988 0.0100 +9K7 C7 H13 SINGLE n 1.092 0.0100 0.988 0.0100 +9K7 C6 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +9K7 C5 H15 SINGLE n 1.085 0.0150 0.944 0.0200 +9K7 C4 H16 SINGLE n 1.085 0.0150 0.943 0.0190 +9K7 C8 H17 SINGLE n 1.092 0.0100 0.978 0.0135 +9K7 C8 H18 SINGLE n 1.092 0.0100 0.978 0.0135 +9K7 C11 H19 SINGLE n 1.085 0.0150 0.939 0.0100 +9K7 C12 H20 SINGLE n 1.085 0.0150 0.934 0.0100 +9K7 N2 H21 SINGLE n 1.013 0.0120 0.872 0.0200 +9K7 C19 H22 SINGLE n 1.085 0.0150 0.945 0.0100 +9K7 C18 H23 SINGLE n 1.085 0.0150 0.943 0.0186 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -161,111 +227,112 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9K7 C25 C26 CL1 112.042 1.50 -9K7 C25 C26 H1 109.203 1.50 -9K7 C25 C26 H2 109.203 1.50 -9K7 CL1 C26 H1 108.911 1.50 -9K7 CL1 C26 H2 108.911 1.50 -9K7 H1 C26 H2 107.950 1.50 -9K7 N3 C25 O5 122.105 1.50 -9K7 N3 C25 C26 115.371 1.50 -9K7 O5 C25 C26 122.524 1.50 -9K7 N3 C27 H3 109.527 1.50 -9K7 N3 C27 H4 109.527 1.50 -9K7 N3 C27 H5 109.527 1.50 -9K7 H3 C27 H4 109.352 1.56 -9K7 H3 C27 H5 109.352 1.56 -9K7 H4 C27 H5 109.352 1.56 -9K7 C14 C24 H6 109.749 1.50 -9K7 C14 C24 H7 109.749 1.50 -9K7 C14 C24 H8 109.749 1.50 -9K7 H6 C24 H7 109.180 1.50 -9K7 H6 C24 H8 109.180 1.50 -9K7 H7 C24 H8 109.180 1.50 -9K7 C16 C22 C21 120.853 1.50 -9K7 C16 C22 H9 119.570 1.50 -9K7 C21 C22 H9 119.572 1.50 -9K7 C22 C21 C20 120.997 1.50 -9K7 C22 C21 H10 119.328 1.50 -9K7 C20 C21 H10 119.676 1.50 -9K7 C27 N3 C17 118.010 1.70 -9K7 C27 N3 C25 118.768 1.64 -9K7 C17 N3 C25 123.222 1.50 -9K7 C20 C23 N4 177.968 1.50 -9K7 C19 C20 C21 119.052 1.50 -9K7 C19 C20 C23 120.448 1.50 -9K7 C21 C20 C23 120.500 1.50 -9K7 C2 C1 C6 120.251 1.50 -9K7 C2 C1 H11 119.730 1.50 -9K7 C6 C1 H11 120.019 1.50 -9K7 O2 C2 C1 124.866 1.50 -9K7 O2 C2 C3 116.316 2.33 -9K7 C1 C2 C3 118.818 1.50 -9K7 C8 C7 O2 107.560 1.73 -9K7 C8 C7 H12 109.619 1.50 -9K7 C8 C7 H13 109.619 1.50 -9K7 O2 C7 H12 109.991 1.50 -9K7 O2 C7 H13 109.991 1.50 -9K7 H12 C7 H13 108.319 1.50 -9K7 C1 C6 C5 120.648 1.50 -9K7 C1 C6 H14 119.492 1.50 -9K7 C5 C6 H14 119.861 1.50 -9K7 C6 C5 C4 120.648 1.50 -9K7 C6 C5 H15 119.861 1.50 -9K7 C4 C5 H15 119.492 1.50 -9K7 C3 C4 C5 119.955 1.50 -9K7 C3 C4 H16 119.953 1.50 -9K7 C5 C4 H16 120.092 1.50 -9K7 C2 C3 O1 117.867 2.02 -9K7 C2 C3 C4 119.680 1.50 -9K7 O1 C3 C4 122.453 2.43 -9K7 C7 C8 N1 112.567 1.89 -9K7 C7 C8 H17 109.062 1.50 -9K7 C7 C8 H18 109.062 1.50 -9K7 N1 C8 H17 108.980 1.50 -9K7 N1 C8 H18 108.980 1.50 -9K7 H17 C8 H18 107.833 1.50 -9K7 O3 C9 N1 122.932 1.50 -9K7 O3 C9 N2 122.187 1.50 -9K7 N1 C9 N2 114.881 1.50 -9K7 N2 C10 C11 114.483 1.50 -9K7 N2 C10 O4 119.489 1.50 -9K7 C11 C10 O4 126.028 1.50 -9K7 C12 C11 C10 119.971 1.50 -9K7 C12 C11 H19 120.072 1.50 -9K7 C10 C11 H19 119.958 1.50 -9K7 N1 C12 C11 122.666 1.50 -9K7 N1 C12 H20 118.649 1.50 -9K7 C11 C12 H20 118.685 1.50 -9K7 O1 C13 C18 119.987 3.00 -9K7 O1 C13 C14 118.458 1.78 -9K7 C18 C13 C14 121.555 1.50 -9K7 C7 O2 C2 117.255 1.53 -9K7 C3 O1 C13 118.469 2.57 -9K7 C8 N1 C9 118.165 1.50 -9K7 C8 N1 C12 120.778 1.50 -9K7 C9 N1 C12 121.057 1.50 -9K7 C13 C14 C24 120.960 1.50 -9K7 C13 C14 C15 119.017 1.50 -9K7 C24 C14 C15 120.022 1.70 -9K7 C9 N2 C10 126.946 1.50 -9K7 C9 N2 H21 115.970 1.50 -9K7 C10 N2 H21 117.080 1.73 -9K7 C14 C15 C16 119.678 1.50 -9K7 C14 C15 C19 120.966 1.50 -9K7 C16 C15 C19 119.355 1.50 -9K7 C15 C19 C20 120.765 1.50 -9K7 C15 C19 H22 119.569 1.50 -9K7 C20 C19 H22 119.665 1.50 -9K7 C17 C16 C15 119.391 1.50 -9K7 C17 C16 C22 121.627 1.55 -9K7 C15 C16 C22 118.982 1.50 -9K7 C18 C17 N3 120.435 1.50 -9K7 C18 C17 C16 120.097 1.61 -9K7 N3 C17 C16 119.468 2.28 -9K7 C13 C18 C17 120.262 1.50 -9K7 C13 C18 H23 120.111 1.50 -9K7 C17 C18 H23 119.627 1.50 +9K7 C25 C26 CL1 112.042 1.50 +9K7 C25 C26 H1 109.218 1.50 +9K7 C25 C26 H2 109.218 1.50 +9K7 CL1 C26 H1 108.990 1.50 +9K7 CL1 C26 H2 108.990 1.50 +9K7 H1 C26 H2 107.984 1.50 +9K7 N3 C25 O5 122.190 1.50 +9K7 N3 C25 C26 115.329 1.50 +9K7 O5 C25 C26 122.482 1.50 +9K7 N3 C27 H3 109.705 1.75 +9K7 N3 C27 H4 109.705 1.75 +9K7 N3 C27 H5 109.705 1.75 +9K7 H3 C27 H4 109.349 2.63 +9K7 H3 C27 H5 109.349 2.63 +9K7 H4 C27 H5 109.349 2.63 +9K7 C14 C24 H6 109.710 1.50 +9K7 C14 C24 H7 109.710 1.50 +9K7 C14 C24 H8 109.710 1.50 +9K7 H6 C24 H7 109.207 2.17 +9K7 H6 C24 H8 109.207 2.17 +9K7 H7 C24 H8 109.207 2.17 +9K7 C16 C22 C21 120.715 1.50 +9K7 C16 C22 H9 119.634 1.50 +9K7 C21 C22 H9 119.651 1.50 +9K7 C22 C21 C20 120.129 1.50 +9K7 C22 C21 H10 119.686 1.50 +9K7 C20 C21 H10 120.184 1.50 +9K7 C27 N3 C17 117.990 2.73 +9K7 C27 N3 C25 118.661 2.80 +9K7 C17 N3 C25 123.349 2.56 +9K7 C20 C23 N4 180.000 3.00 +9K7 C19 C20 C21 120.406 1.50 +9K7 C19 C20 C23 120.214 1.50 +9K7 C21 C20 C23 119.379 1.50 +9K7 C2 C1 C6 120.069 1.50 +9K7 C2 C1 H11 119.799 1.50 +9K7 C6 C1 H11 120.131 1.50 +9K7 O2 C2 C1 125.009 2.84 +9K7 O2 C2 C3 116.489 1.50 +9K7 C1 C2 C3 118.502 1.50 +9K7 C8 C7 O2 106.136 1.50 +9K7 C8 C7 H12 110.465 1.50 +9K7 C8 C7 H13 110.465 1.50 +9K7 O2 C7 H12 109.849 1.50 +9K7 O2 C7 H13 109.849 1.50 +9K7 H12 C7 H13 108.657 1.50 +9K7 C1 C6 C5 120.473 1.50 +9K7 C1 C6 H14 119.569 1.50 +9K7 C5 C6 H14 119.959 1.50 +9K7 C6 C5 C4 120.473 1.50 +9K7 C6 C5 H15 119.959 1.50 +9K7 C4 C5 H15 119.569 1.50 +9K7 C3 C4 C5 119.598 1.50 +9K7 C3 C4 H16 120.153 1.50 +9K7 C5 C4 H16 120.249 1.50 +9K7 C2 C3 O1 117.555 3.00 +9K7 C2 C3 C4 120.885 1.50 +9K7 O1 C3 C4 121.560 3.00 +9K7 C7 C8 N1 112.456 2.03 +9K7 C7 C8 H17 109.172 1.50 +9K7 C7 C8 H18 109.172 1.50 +9K7 N1 C8 H17 108.972 1.50 +9K7 N1 C8 H18 108.972 1.50 +9K7 H17 C8 H18 107.892 1.50 +9K7 O3 C9 N1 122.959 1.50 +9K7 O3 C9 N2 122.243 1.50 +9K7 N1 C9 N2 114.799 1.50 +9K7 N2 C10 C11 114.496 1.50 +9K7 N2 C10 O4 119.668 1.50 +9K7 C11 C10 O4 125.836 1.50 +9K7 C12 C11 C10 119.994 1.50 +9K7 C12 C11 H19 120.078 1.50 +9K7 C10 C11 H19 119.928 1.50 +9K7 N1 C12 C11 122.741 1.50 +9K7 N1 C12 H20 118.629 1.50 +9K7 C11 C12 H20 118.630 1.50 +9K7 O1 C13 C18 120.024 3.00 +9K7 O1 C13 C14 118.584 3.00 +9K7 C18 C13 C14 121.392 1.50 +9K7 C7 O2 C2 117.353 2.02 +9K7 C3 O1 C13 118.073 3.00 +9K7 C8 N1 C9 118.246 1.50 +9K7 C8 N1 C12 120.745 1.50 +9K7 C9 N1 C12 121.008 1.50 +9K7 C13 C14 C24 121.049 1.77 +9K7 C13 C14 C15 118.849 1.50 +9K7 C24 C14 C15 120.102 2.86 +9K7 C9 N2 C10 126.957 1.50 +9K7 C9 N2 H21 115.864 2.73 +9K7 C10 N2 H21 117.183 3.00 +9K7 C14 C15 C16 119.722 1.50 +9K7 C14 C15 C19 121.055 1.71 +9K7 C16 C15 C19 119.223 1.50 +9K7 C15 C19 C20 120.771 1.50 +9K7 C15 C19 H22 119.218 1.50 +9K7 C20 C19 H22 120.012 1.50 +9K7 C17 C16 C15 119.645 1.50 +9K7 C17 C16 C22 121.599 2.12 +9K7 C15 C16 C22 118.756 1.50 +9K7 C18 C17 N3 120.989 1.50 +9K7 C18 C17 C16 120.070 2.36 +9K7 N3 C17 C16 118.941 1.50 +9K7 C13 C18 C17 120.320 1.50 +9K7 C13 C18 H23 119.993 1.50 +9K7 C17 C18 H23 119.689 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -276,115 +343,153 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9K7 sp2_sp3_20 N3 C25 C26 CL1 120.000 10.0 6 -9K7 const_58 C6 C1 C2 O2 180.000 10.0 2 -9K7 const_81 C2 C1 C6 C5 0.000 10.0 2 -9K7 const_64 O2 C2 C3 O1 0.000 10.0 2 -9K7 sp2_sp2_1 C1 C2 O2 C7 180.000 5.0 2 -9K7 sp3_sp3_1 O2 C7 C8 N1 180.000 10.0 3 -9K7 sp3_sp3_10 C8 C7 O2 C2 180.000 10.0 3 -9K7 const_73 C4 C5 C6 C1 0.000 10.0 2 -9K7 const_69 C3 C4 C5 C6 0.000 10.0 2 -9K7 const_67 O1 C3 C4 C5 180.000 10.0 2 -9K7 sp2_sp2_3 C2 C3 O1 C13 180.000 5.0 2 -9K7 sp2_sp3_2 C9 N1 C8 C7 -90.000 10.0 6 -9K7 const_sp2_sp2_4 O3 C9 N1 C8 0.000 5.0 2 -9K7 const_79 O3 C9 N2 C10 180.000 10.0 2 -9K7 const_15 O4 C10 C11 C12 180.000 10.0 2 -9K7 const_19 O4 C10 N2 C9 180.000 10.0 2 -9K7 sp2_sp2_14 O5 C25 N3 C27 180.000 5.0 2 -9K7 const_sp2_sp2_9 C10 C11 C12 N1 0.000 5.0 2 -9K7 const_sp2_sp2_6 C11 C12 N1 C8 180.000 5.0 2 -9K7 sp2_sp2_5 C18 C13 O1 C3 180.000 5.0 2 -9K7 const_88 O1 C13 C14 C24 0.000 10.0 2 -9K7 const_23 O1 C13 C18 C17 180.000 10.0 2 -9K7 const_39 C24 C14 C15 C16 180.000 10.0 2 -9K7 const_47 C14 C15 C19 C20 180.000 10.0 2 -9K7 const_33 C14 C15 C16 C17 0.000 10.0 2 -9K7 sp2_sp3_10 C25 N3 C27 H3 180.000 10.0 6 -9K7 const_30 C15 C16 C17 N3 180.000 10.0 2 -9K7 const_27 N3 C17 C18 C13 180.000 10.0 2 -9K7 sp2_sp3_13 C13 C14 C24 H6 150.000 10.0 6 -9K7 const_43 C17 C16 C22 C21 180.000 10.0 2 -9K7 const_89 C20 C21 C22 C16 0.000 10.0 2 -9K7 const_55 C23 C20 C21 C22 180.000 10.0 2 -9K7 sp2_sp2_8 C18 C17 N3 C27 0.000 5.0 2 -9K7 other_tor_1 N4 C23 C20 C19 90.000 10.0 1 -9K7 const_50 C15 C19 C20 C23 180.000 10.0 2 +9K7 sp2_sp3_1 N3 C25 C26 CL1 120.000 20.0 6 +9K7 const_0 C6 C1 C2 O2 180.000 0.0 1 +9K7 const_1 C2 C1 C6 C5 0.000 0.0 1 +9K7 const_2 O2 C2 C3 O1 0.000 0.0 1 +9K7 sp2_sp2_1 C1 C2 O2 C7 180.000 5.0 2 +9K7 sp3_sp3_1 O2 C7 C8 N1 180.000 10.0 3 +9K7 sp2_sp3_2 C8 C7 O2 C2 180.000 20.0 3 +9K7 const_3 C4 C5 C6 C1 0.000 0.0 1 +9K7 const_4 C3 C4 C5 C6 0.000 0.0 1 +9K7 const_5 O1 C3 C4 C5 180.000 0.0 1 +9K7 sp2_sp2_2 C2 C3 O1 C13 180.000 5.0 2 +9K7 sp2_sp3_3 C9 N1 C8 C7 -90.000 20.0 6 +9K7 const_6 O3 C9 N1 C8 0.000 0.0 1 +9K7 const_7 O3 C9 N2 C10 180.000 0.0 1 +9K7 const_8 O4 C10 C11 C12 180.000 0.0 1 +9K7 const_9 O4 C10 N2 C9 180.000 0.0 1 +9K7 sp2_sp2_3 O5 C25 N3 C27 180.000 5.0 2 +9K7 const_10 C10 C11 C12 N1 0.000 0.0 1 +9K7 const_11 C11 C12 N1 C8 180.000 0.0 1 +9K7 sp2_sp2_4 C18 C13 O1 C3 180.000 5.0 2 +9K7 const_12 O1 C13 C14 C24 0.000 0.0 1 +9K7 const_13 O1 C13 C18 C17 180.000 0.0 1 +9K7 const_14 C24 C14 C15 C16 180.000 0.0 1 +9K7 const_15 C14 C15 C19 C20 180.000 0.0 1 +9K7 const_16 C14 C15 C16 C17 0.000 0.0 1 +9K7 sp2_sp3_4 C25 N3 C27 H3 180.000 20.0 6 +9K7 const_17 C15 C16 C17 N3 180.000 0.0 1 +9K7 const_18 N3 C17 C18 C13 180.000 0.0 1 +9K7 sp2_sp3_5 C13 C14 C24 H6 150.000 20.0 6 +9K7 const_19 C17 C16 C22 C21 180.000 0.0 1 +9K7 const_20 C20 C21 C22 C16 0.000 0.0 1 +9K7 const_21 C23 C20 C21 C22 180.000 0.0 1 +9K7 sp2_sp2_5 C18 C17 N3 C27 0.000 5.0 2 +9K7 const_22 C15 C19 C20 C23 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -9K7 plan-1 C13 0.020 -9K7 plan-1 C14 0.020 -9K7 plan-1 C15 0.020 -9K7 plan-1 C16 0.020 -9K7 plan-1 C17 0.020 -9K7 plan-1 C18 0.020 -9K7 plan-1 C19 0.020 -9K7 plan-1 C20 0.020 -9K7 plan-1 C21 0.020 -9K7 plan-1 C22 0.020 -9K7 plan-1 C23 0.020 -9K7 plan-1 C24 0.020 -9K7 plan-1 H10 0.020 -9K7 plan-1 H22 0.020 -9K7 plan-1 H23 0.020 -9K7 plan-1 H9 0.020 -9K7 plan-1 N3 0.020 -9K7 plan-1 O1 0.020 -9K7 plan-2 C1 0.020 -9K7 plan-2 C2 0.020 -9K7 plan-2 C3 0.020 -9K7 plan-2 C4 0.020 -9K7 plan-2 C5 0.020 -9K7 plan-2 C6 0.020 -9K7 plan-2 H11 0.020 -9K7 plan-2 H14 0.020 -9K7 plan-2 H15 0.020 -9K7 plan-2 H16 0.020 -9K7 plan-2 O1 0.020 -9K7 plan-2 O2 0.020 -9K7 plan-3 C10 0.020 -9K7 plan-3 C11 0.020 -9K7 plan-3 C12 0.020 -9K7 plan-3 C8 0.020 -9K7 plan-3 C9 0.020 -9K7 plan-3 H19 0.020 -9K7 plan-3 H20 0.020 -9K7 plan-3 H21 0.020 -9K7 plan-3 N1 0.020 -9K7 plan-3 N2 0.020 -9K7 plan-3 O3 0.020 -9K7 plan-3 O4 0.020 -9K7 plan-4 C25 0.020 -9K7 plan-4 C26 0.020 -9K7 plan-4 N3 0.020 -9K7 plan-4 O5 0.020 -9K7 plan-5 C17 0.020 -9K7 plan-5 C25 0.020 -9K7 plan-5 C27 0.020 -9K7 plan-5 N3 0.020 +9K7 plan-1 C1 0.020 +9K7 plan-1 C2 0.020 +9K7 plan-1 C3 0.020 +9K7 plan-1 C4 0.020 +9K7 plan-1 C5 0.020 +9K7 plan-1 C6 0.020 +9K7 plan-1 H11 0.020 +9K7 plan-1 H14 0.020 +9K7 plan-1 H15 0.020 +9K7 plan-1 H16 0.020 +9K7 plan-1 O1 0.020 +9K7 plan-1 O2 0.020 +9K7 plan-2 C10 0.020 +9K7 plan-2 C11 0.020 +9K7 plan-2 C12 0.020 +9K7 plan-2 C8 0.020 +9K7 plan-2 C9 0.020 +9K7 plan-2 H19 0.020 +9K7 plan-2 H20 0.020 +9K7 plan-2 H21 0.020 +9K7 plan-2 N1 0.020 +9K7 plan-2 N2 0.020 +9K7 plan-2 O3 0.020 +9K7 plan-2 O4 0.020 +9K7 plan-3 C13 0.020 +9K7 plan-3 C14 0.020 +9K7 plan-3 C15 0.020 +9K7 plan-3 C16 0.020 +9K7 plan-3 C17 0.020 +9K7 plan-3 C18 0.020 +9K7 plan-3 C19 0.020 +9K7 plan-3 C22 0.020 +9K7 plan-3 C24 0.020 +9K7 plan-3 H23 0.020 +9K7 plan-3 N3 0.020 +9K7 plan-3 O1 0.020 +9K7 plan-4 C14 0.020 +9K7 plan-4 C15 0.020 +9K7 plan-4 C16 0.020 +9K7 plan-4 C17 0.020 +9K7 plan-4 C19 0.020 +9K7 plan-4 C20 0.020 +9K7 plan-4 C21 0.020 +9K7 plan-4 C22 0.020 +9K7 plan-4 C23 0.020 +9K7 plan-4 H10 0.020 +9K7 plan-4 H22 0.020 +9K7 plan-4 H9 0.020 +9K7 plan-5 C25 0.020 +9K7 plan-5 C26 0.020 +9K7 plan-5 N3 0.020 +9K7 plan-5 O5 0.020 +9K7 plan-6 C17 0.020 +9K7 plan-6 C25 0.020 +9K7 plan-6 C27 0.020 +9K7 plan-6 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9K7 ring-1 C1 YES +9K7 ring-1 C2 YES +9K7 ring-1 C6 YES +9K7 ring-1 C5 YES +9K7 ring-1 C4 YES +9K7 ring-1 C3 YES +9K7 ring-2 C9 YES +9K7 ring-2 C10 YES +9K7 ring-2 C11 YES +9K7 ring-2 C12 YES +9K7 ring-2 N1 YES +9K7 ring-2 N2 YES +9K7 ring-3 C13 YES +9K7 ring-3 C14 YES +9K7 ring-3 C15 YES +9K7 ring-3 C16 YES +9K7 ring-3 C17 YES +9K7 ring-3 C18 YES +9K7 ring-4 C22 YES +9K7 ring-4 C21 YES +9K7 ring-4 C20 YES +9K7 ring-4 C15 YES +9K7 ring-4 C19 YES +9K7 ring-4 C16 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -9K7 SMILES ACDLabs 12.01 C(Cl)C(N(C)c3c4ccc(C#N)cc4c(C)c(Oc1c(cccc1)OCCN2C(NC(C=C2)=O)=O)c3)=O -9K7 InChI InChI 1.03 InChI=1S/C27H23ClN4O5/c1-17-20-13-18(16-29)7-8-19(20)21(31(2)26(34)15-28)14-24(17)37-23-6-4-3-5-22(23)36-12-11-32-10-9-25(33)30-27(32)35/h3-10,13-14H,11-12,15H2,1-2H3,(H,30,33,35) -9K7 InChIKey InChI 1.03 MXVYCFLMSJUAJE-UHFFFAOYSA-N -9K7 SMILES_CANONICAL CACTVS 3.385 CN(C(=O)CCl)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N -9K7 SMILES CACTVS 3.385 CN(C(=O)CCl)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N -9K7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)N(C)C(=O)CCl)C#N -9K7 SMILES "OpenEye OEToolkits" 2.0.6 Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)N(C)C(=O)CCl)C#N +9K7 SMILES ACDLabs 12.01 "C(Cl)C(N(C)c3c4ccc(C#N)cc4c(C)c(Oc1c(cccc1)OCCN2C(NC(C=C2)=O)=O)c3)=O" +9K7 InChI InChI 1.03 "InChI=1S/C27H23ClN4O5/c1-17-20-13-18(16-29)7-8-19(20)21(31(2)26(34)15-28)14-24(17)37-23-6-4-3-5-22(23)36-12-11-32-10-9-25(33)30-27(32)35/h3-10,13-14H,11-12,15H2,1-2H3,(H,30,33,35)" +9K7 InChIKey InChI 1.03 MXVYCFLMSJUAJE-UHFFFAOYSA-N +9K7 SMILES_CANONICAL CACTVS 3.385 "CN(C(=O)CCl)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N" +9K7 SMILES CACTVS 3.385 "CN(C(=O)CCl)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N" +9K7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)N(C)C(=O)CCl)C#N" +9K7 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)N(C)C(=O)CCl)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -9K7 acedrg 243 "dictionary generator" -9K7 acedrg_database 11 "data source" -9K7 rdkit 2017.03.2 "Chemoinformatics tool" -9K7 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9K7 acedrg 326 "dictionary generator" +9K7 acedrg_database 12 "data source" +9K7 rdkit 2023.03.3 "Chemoinformatics tool" +9K7 servalcat 0.4.120 'optimization tool' diff --git a/9/9KD.cif b/9/9KD.cif index 319252691..0cab1a77d 100644 --- a/9/9KD.cif +++ b/9/9KD.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,148 +7,213 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -9KD 9KD N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)prop-2-enamide NON-POLYMER 58 36 . -# +9KD 9KD "N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)prop-2-enamide" NON-POLYMER 58 36 . + data_comp_9KD -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9KD C1 C CR16 0 460.301 3.152 117.491 -9KD C2 C CR6 0 460.763 2.723 118.733 -9KD C4 C CR16 0 462.884 3.772 118.276 -9KD O5 O O 0 458.301 4.811 124.012 -9KD C7 C CH2 0 458.645 2.315 119.812 -9KD C9 C CR6 0 458.715 -0.511 121.213 -9KD C11 C CR16 0 460.457 -0.106 123.388 -9KD C13 C CR6 0 462.220 3.101 121.614 -9KD C14 C CR6 0 462.786 2.439 122.709 -9KD C15 C CR66 0 462.470 2.911 124.049 -9KD C16 C CR66 0 461.598 4.032 124.201 -9KD C17 C CR6 0 461.054 4.662 123.036 -9KD C19 C CR16 0 462.995 2.305 125.222 -9KD C21 C CR16 0 461.824 3.876 126.614 -9KD C22 C CR16 0 461.295 4.492 125.513 -9KD C23 C CSP 0 463.229 2.138 127.652 -9KD C24 C CH3 0 463.697 1.258 122.451 -9KD C25 C C 0 458.860 5.739 123.414 -9KD C26 C C1 0 458.116 6.904 122.866 -9KD C27 C C2 0 456.814 7.047 122.993 -9KD C3 C CR6 0 462.070 3.047 119.117 -9KD C5 C CR16 0 462.409 4.200 117.039 -9KD C6 C CR16 0 461.127 3.893 116.650 -9KD O1 O O2 0 462.547 2.607 120.349 -9KD O2 O O2 0 460.027 1.990 119.629 -9KD C8 C CH2 0 458.202 1.907 121.200 -9KD N1 N NR6 0 458.926 0.747 121.767 -9KD N2 N NR6 0 459.423 -1.534 121.804 -9KD C10 C CR6 0 460.299 -1.436 122.871 -9KD C12 C CR16 0 459.777 0.913 122.832 -9KD C18 C CR16 0 461.368 4.196 121.779 -9KD C20 C CR6 0 462.680 2.775 126.482 -9KD O3 O O 0 457.964 -0.714 120.269 -9KD O4 O O 0 460.861 -2.447 123.292 -9KD N3 N NH1 0 460.190 5.779 123.208 -9KD N4 N NSP 0 463.666 1.606 128.573 -9KD H1 H H 0 459.423 2.946 117.220 -9KD H2 H H 0 463.763 3.983 118.541 -9KD H3 H H 0 458.096 1.842 119.138 -9KD H4 H H 0 458.504 3.288 119.699 -9KD H5 H H 0 461.031 0.050 124.110 -9KD H6 H H 0 463.569 1.568 125.152 -9KD H7 H H 0 461.607 4.200 127.475 -9KD H8 H H 0 460.722 5.230 125.631 -9KD H9 H H 0 464.029 0.884 123.272 -9KD H10 H H 0 464.453 1.544 121.909 -9KD H11 H H 0 463.207 0.569 121.969 -9KD H12 H H 0 458.612 7.559 122.410 -9KD H13 H H 0 456.382 7.808 122.629 -9KD H14 H H 0 456.301 6.393 123.449 -9KD H15 H H 0 462.969 4.701 116.469 -9KD H16 H H 0 460.804 4.183 115.813 -9KD H17 H H 0 457.243 1.692 121.171 -9KD H18 H H 0 458.309 2.677 121.800 -9KD H19 H H 0 459.298 -2.344 121.456 -9KD H20 H H 0 459.896 1.770 123.182 -9KD H21 H H 0 460.998 4.627 121.027 -9KD H22 H H 0 460.554 6.569 123.200 +9KD C1 C1 C CR16 0 460.085 2.840 117.500 +9KD C2 C2 C CR6 0 460.112 2.451 118.839 +9KD C4 C3 C CR16 0 461.629 4.280 119.272 +9KD O5 O1 O O 0 459.214 7.238 125.422 +9KD C7 C4 C CH2 0 458.566 0.532 118.680 +9KD C9 C5 C CR6 0 459.491 -2.422 119.601 +9KD C11 C6 C CR16 0 460.280 -1.831 122.227 +9KD C13 C7 C CR6 0 461.109 3.467 122.247 +9KD C14 C8 C CR6 0 461.821 2.837 123.271 +9KD C15 C9 C CR66 0 462.089 3.580 124.500 +9KD C16 C10 C CR66 0 461.632 4.932 124.632 +9KD C17 C11 C CR6 0 460.890 5.501 123.535 +9KD C19 C12 C CR16 0 462.804 2.991 125.588 +9KD C21 C13 C CR16 0 462.613 5.031 126.857 +9KD C22 C14 C CR16 0 461.917 5.619 125.843 +9KD C23 C15 C CSP 0 463.802 3.097 127.815 +9KD C24 C16 C CH3 0 462.293 1.413 123.102 +9KD C25 C17 C C 0 459.791 7.669 124.418 +9KD C26 C18 C C1 0 459.743 9.108 124.037 +9KD C27 C19 C C2 0 459.162 10.027 124.775 +9KD C3 C20 C CR6 0 460.912 3.185 119.715 +9KD C5 C21 C CR16 0 461.591 4.639 117.936 +9KD C6 C22 C CR16 0 460.824 3.929 117.061 +9KD O1 O2 O O 0 460.894 2.766 121.053 +9KD O2 O3 O O 0 459.438 1.403 119.422 +9KD C8 C23 C CH2 0 457.980 -0.463 119.656 +9KD N1 N1 N NH0 0 458.983 -1.333 120.307 +9KD N2 N2 N NH1 0 460.412 -3.177 120.288 +9KD C10 C24 C CR6 0 460.862 -2.968 121.576 +9KD C12 C25 C CR16 0 459.389 -1.083 121.588 +9KD C18 C26 C CR16 0 460.726 4.793 122.356 +9KD C20 C27 C CR6 0 463.067 3.703 126.730 +9KD O3 O4 O O 0 459.163 -2.698 118.457 +9KD O4 O5 O O 0 461.696 -3.733 122.066 +9KD N3 N3 N NH1 0 460.429 6.860 123.526 +9KD N4 N4 N NSP 0 464.385 2.619 128.673 +9KD H1 H1 H H 0 459.562 2.363 116.880 +9KD H2 H2 H H 0 462.169 4.766 119.871 +9KD H3 H3 H H 0 459.077 0.064 117.976 +9KD H4 H4 H H 0 457.847 1.058 118.253 +9KD H5 H5 H H 0 460.530 -1.615 123.106 +9KD H6 H6 H H 0 463.126 2.106 125.517 +9KD H7 H7 H H 0 462.787 5.519 127.646 +9KD H8 H8 H H 0 461.628 6.525 125.955 +9KD H9 H9 H H 0 463.254 1.367 123.233 +9KD H10 H10 H H 0 462.087 1.083 122.217 +9KD H11 H11 H H 0 461.857 0.844 123.756 +9KD H12 H12 H H 0 460.152 9.361 123.230 +9KD H13 H13 H H 0 459.154 10.931 124.490 +9KD H14 H14 H H 0 458.749 9.795 125.596 +9KD H15 H15 H H 0 462.093 5.380 117.635 +9KD H16 H16 H H 0 460.793 4.177 116.151 +9KD H17 H17 H H 0 457.334 -1.025 119.182 +9KD H18 H18 H H 0 457.485 0.028 120.342 +9KD H19 H19 H H 0 460.742 -3.859 119.856 +9KD H20 H20 H H 0 459.027 -0.348 122.035 +9KD H21 H21 H H 0 460.226 5.186 121.661 +9KD H22 H22 H H 0 460.626 7.237 122.760 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9KD C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +9KD C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,2|H<1>} +9KD C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +9KD O5 O(CCN) +9KD C7 C(CN[6a]HH)(OC[6a])(H)2 +9KD C9 C[6a](N[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|O<1>} +9KD C11 C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +9KD C13 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(OC[6a]){1|N<3>,2|C<3>} +9KD C14 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CH3){2|H<1>,3|C<3>} +9KD C15 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){1|C<2>,1|H<1>,1|N<3>,1|O<2>,2|C<3>} +9KD C16 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]N){1|C<4>,2|C<3>,3|H<1>} +9KD C17 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NCH){1|H<1>,1|O<2>,3|C<3>} +9KD C19 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,3|C<3>} +9KD C21 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +9KD C22 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|N<3>,3|C<3>} +9KD C23 C(C[6a]C[6a]2)(N) +9KD C24 C(C[6a]C[6a,6a]C[6a])(H)3 +9KD C25 C(NC[6a]H)(CCH)(O) +9KD C26 C(CHH)(CNO)(H) +9KD C27 C(CCH)(H)2 +9KD C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC[6a]){1|C<3>,2|H<1>} +9KD C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +9KD C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +9KD O1 O(C[6a]C[6a]2)2 +9KD O2 O(C[6a]C[6a]2)(CCHH) +9KD C8 C(N[6a]C[6a]2)(CHHO)(H)2 +9KD N1 N[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CCHH){1|C<3>,2|H<1>} +9KD N2 N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +9KD C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +9KD C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(H){1|N<3>,2|O<1>} +9KD C18 C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]O)(H){1|C<4>,2|C<3>} +9KD C20 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CN){1|H<1>,2|C<3>} +9KD O3 O(C[6a]N[6a]2) +9KD O4 O(C[6a]C[6a]N[6a]) +9KD N3 N(C[6a]C[6a,6a]C[6a])(CCO)(H) +9KD N4 N(CC[6a]) +9KD H1 H(C[6a]C[6a]2) +9KD H2 H(C[6a]C[6a]2) +9KD H3 H(CCHO) +9KD H4 H(CCHO) +9KD H5 H(C[6a]C[6a]2) +9KD H6 H(C[6a]C[6a,6a]C[6a]) +9KD H7 H(C[6a]C[6a]2) +9KD H8 H(C[6a]C[6a,6a]C[6a]) +9KD H9 H(CC[6a]HH) +9KD H10 H(CC[6a]HH) +9KD H11 H(CC[6a]HH) +9KD H12 H(CCC) +9KD H13 H(CCH) +9KD H14 H(CCH) +9KD H15 H(C[6a]C[6a]2) +9KD H16 H(C[6a]C[6a]2) +9KD H17 H(CN[6a]CH) +9KD H18 H(CN[6a]CH) +9KD H19 H(N[6a]C[6a]2) +9KD H20 H(C[6a]C[6a]N[6a]) +9KD H21 H(C[6a]C[6a]2) +9KD H22 H(NC[6a]C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9KD C5 C6 SINGLE y 1.373 0.0107 1.373 0.0107 -9KD C1 C6 DOUBLE y 1.390 0.0100 1.390 0.0100 -9KD C4 C5 DOUBLE y 1.390 0.0100 1.390 0.0100 -9KD C1 C2 SINGLE y 1.386 0.0100 1.386 0.0100 -9KD C9 O3 DOUBLE n 1.222 0.0104 1.222 0.0104 -9KD C4 C3 SINGLE y 1.372 0.0100 1.372 0.0100 -9KD C2 C3 DOUBLE y 1.392 0.0100 1.392 0.0100 -9KD C2 O2 SINGLE n 1.367 0.0100 1.367 0.0100 -9KD C7 O2 SINGLE n 1.427 0.0103 1.427 0.0103 -9KD C7 C8 SINGLE n 1.504 0.0170 1.504 0.0170 -9KD C3 O1 SINGLE n 1.389 0.0100 1.389 0.0100 -9KD C8 N1 SINGLE n 1.471 0.0138 1.471 0.0138 -9KD C9 N1 SINGLE y 1.383 0.0100 1.383 0.0100 -9KD C9 N2 SINGLE y 1.373 0.0104 1.373 0.0104 -9KD N1 C12 SINGLE y 1.367 0.0110 1.367 0.0110 -9KD N2 C10 SINGLE y 1.381 0.0100 1.381 0.0100 -9KD C13 O1 SINGLE n 1.388 0.0129 1.388 0.0129 -9KD C13 C18 SINGLE y 1.387 0.0131 1.387 0.0131 -9KD C13 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 -9KD C11 C12 DOUBLE y 1.343 0.0119 1.343 0.0119 -9KD C10 O4 DOUBLE n 1.231 0.0100 1.231 0.0100 -9KD C11 C10 SINGLE y 1.434 0.0100 1.434 0.0100 -9KD C17 C18 DOUBLE y 1.374 0.0138 1.374 0.0138 -9KD C14 C24 SINGLE n 1.504 0.0124 1.504 0.0124 -9KD C14 C15 SINGLE y 1.429 0.0140 1.429 0.0140 -9KD C17 N3 SINGLE n 1.420 0.0125 1.420 0.0125 -9KD C16 C17 SINGLE y 1.425 0.0115 1.425 0.0115 -9KD C25 N3 SINGLE n 1.343 0.0112 1.343 0.0112 -9KD C25 C26 SINGLE n 1.483 0.0100 1.483 0.0100 -9KD C26 C27 DOUBLE n 1.310 0.0200 1.310 0.0200 -9KD O5 C25 DOUBLE n 1.236 0.0100 1.236 0.0100 -9KD C15 C16 DOUBLE y 1.419 0.0100 1.419 0.0100 -9KD C15 C19 SINGLE y 1.410 0.0105 1.410 0.0105 -9KD C16 C22 SINGLE y 1.417 0.0100 1.417 0.0100 -9KD C19 C20 DOUBLE y 1.378 0.0100 1.378 0.0100 -9KD C21 C22 DOUBLE y 1.366 0.0125 1.366 0.0125 -9KD C21 C20 SINGLE y 1.399 0.0124 1.399 0.0124 -9KD C23 C20 SINGLE n 1.440 0.0102 1.440 0.0102 -9KD C23 N4 TRIPLE n 1.149 0.0200 1.149 0.0200 -9KD C1 H1 SINGLE n 1.082 0.0130 0.942 0.0174 -9KD C4 H2 SINGLE n 1.082 0.0130 0.942 0.0174 -9KD C7 H3 SINGLE n 1.089 0.0100 0.990 0.0100 -9KD C7 H4 SINGLE n 1.089 0.0100 0.990 0.0100 -9KD C11 H5 SINGLE n 1.082 0.0130 0.935 0.0100 -9KD C19 H6 SINGLE n 1.082 0.0130 0.945 0.0200 -9KD C21 H7 SINGLE n 1.082 0.0130 0.945 0.0184 -9KD C22 H8 SINGLE n 1.082 0.0130 0.943 0.0175 -9KD C24 H9 SINGLE n 1.089 0.0100 0.973 0.0200 -9KD C24 H10 SINGLE n 1.089 0.0100 0.973 0.0200 -9KD C24 H11 SINGLE n 1.089 0.0100 0.973 0.0200 -9KD C26 H12 SINGLE n 1.082 0.0130 0.940 0.0118 -9KD C27 H13 SINGLE n 1.082 0.0130 0.948 0.0200 -9KD C27 H14 SINGLE n 1.082 0.0130 0.948 0.0200 -9KD C5 H15 SINGLE n 1.082 0.0130 0.943 0.0183 -9KD C6 H16 SINGLE n 1.082 0.0130 0.943 0.0183 -9KD C8 H17 SINGLE n 1.089 0.0100 0.983 0.0100 -9KD C8 H18 SINGLE n 1.089 0.0100 0.983 0.0100 -9KD N2 H19 SINGLE n 1.016 0.0100 0.889 0.0200 -9KD C12 H20 SINGLE n 1.082 0.0130 0.933 0.0100 -9KD C18 H21 SINGLE n 1.082 0.0130 0.943 0.0168 -9KD N3 H22 SINGLE n 1.016 0.0100 0.869 0.0173 +9KD C5 C6 SINGLE y 1.371 0.0139 1.371 0.0139 +9KD C1 C6 DOUBLE y 1.389 0.0128 1.389 0.0128 +9KD C4 C5 DOUBLE y 1.389 0.0128 1.389 0.0128 +9KD C1 C2 SINGLE y 1.386 0.0102 1.386 0.0102 +9KD C9 O3 DOUBLE n 1.221 0.0110 1.221 0.0110 +9KD C4 C3 SINGLE y 1.373 0.0138 1.373 0.0138 +9KD C2 C3 DOUBLE y 1.391 0.0100 1.391 0.0100 +9KD C2 O2 SINGLE n 1.366 0.0103 1.366 0.0103 +9KD C7 O2 SINGLE n 1.431 0.0120 1.431 0.0120 +9KD C7 C8 SINGLE n 1.508 0.0133 1.508 0.0133 +9KD C3 O1 SINGLE n 1.394 0.0100 1.394 0.0100 +9KD C8 N1 SINGLE n 1.472 0.0100 1.472 0.0100 +9KD C9 N1 SINGLE y 1.381 0.0163 1.381 0.0163 +9KD C9 N2 SINGLE y 1.375 0.0100 1.375 0.0100 +9KD N1 C12 SINGLE y 1.364 0.0100 1.364 0.0100 +9KD N2 C10 SINGLE y 1.382 0.0100 1.382 0.0100 +9KD C13 O1 SINGLE n 1.392 0.0100 1.392 0.0100 +9KD C13 C18 SINGLE y 1.384 0.0100 1.384 0.0100 +9KD C13 C14 DOUBLE y 1.393 0.0100 1.393 0.0100 +9KD C11 C12 DOUBLE y 1.327 0.0100 1.327 0.0100 +9KD C10 O4 DOUBLE n 1.233 0.0100 1.233 0.0100 +9KD C11 C10 SINGLE y 1.435 0.0100 1.435 0.0100 +9KD C17 C18 DOUBLE y 1.388 0.0144 1.388 0.0144 +9KD C14 C24 SINGLE n 1.504 0.0100 1.504 0.0100 +9KD C14 C15 SINGLE y 1.443 0.0140 1.443 0.0140 +9KD C17 N3 SINGLE n 1.426 0.0100 1.426 0.0100 +9KD C16 C17 SINGLE y 1.425 0.0145 1.425 0.0145 +9KD C25 N3 SINGLE n 1.355 0.0100 1.355 0.0100 +9KD C25 C26 SINGLE n 1.480 0.0121 1.480 0.0121 +9KD C26 C27 DOUBLE n 1.306 0.0200 1.306 0.0200 +9KD O5 C25 DOUBLE n 1.230 0.0186 1.230 0.0186 +9KD C15 C16 DOUBLE y 1.426 0.0100 1.426 0.0100 +9KD C15 C19 SINGLE y 1.420 0.0134 1.420 0.0134 +9KD C16 C22 SINGLE y 1.414 0.0107 1.414 0.0107 +9KD C19 C20 DOUBLE y 1.374 0.0100 1.374 0.0100 +9KD C21 C22 DOUBLE y 1.364 0.0100 1.364 0.0100 +9KD C21 C20 SINGLE y 1.414 0.0100 1.414 0.0100 +9KD C23 C20 SINGLE n 1.443 0.0100 1.443 0.0100 +9KD C23 N4 TRIPLE n 1.143 0.0104 1.143 0.0104 +9KD C1 H1 SINGLE n 1.085 0.0150 0.943 0.0190 +9KD C4 H2 SINGLE n 1.085 0.0150 0.943 0.0190 +9KD C7 H3 SINGLE n 1.092 0.0100 0.988 0.0100 +9KD C7 H4 SINGLE n 1.092 0.0100 0.988 0.0100 +9KD C11 H5 SINGLE n 1.085 0.0150 0.939 0.0100 +9KD C19 H6 SINGLE n 1.085 0.0150 0.945 0.0100 +9KD C21 H7 SINGLE n 1.085 0.0150 0.944 0.0182 +9KD C22 H8 SINGLE n 1.085 0.0150 0.960 0.0100 +9KD C24 H9 SINGLE n 1.092 0.0100 0.970 0.0185 +9KD C24 H10 SINGLE n 1.092 0.0100 0.970 0.0185 +9KD C24 H11 SINGLE n 1.092 0.0100 0.970 0.0185 +9KD C26 H12 SINGLE n 1.085 0.0150 0.939 0.0171 +9KD C27 H13 SINGLE n 1.085 0.0150 0.948 0.0200 +9KD C27 H14 SINGLE n 1.085 0.0150 0.948 0.0200 +9KD C5 H15 SINGLE n 1.085 0.0150 0.944 0.0200 +9KD C6 H16 SINGLE n 1.085 0.0150 0.944 0.0200 +9KD C8 H17 SINGLE n 1.092 0.0100 0.978 0.0135 +9KD C8 H18 SINGLE n 1.092 0.0100 0.978 0.0135 +9KD N2 H19 SINGLE n 1.013 0.0120 0.872 0.0200 +9KD C12 H20 SINGLE n 1.085 0.0150 0.934 0.0100 +9KD C18 H21 SINGLE n 1.085 0.0150 0.943 0.0186 +9KD N3 H22 SINGLE n 1.013 0.0120 0.872 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -157,105 +221,106 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9KD C6 C1 C2 120.251 1.50 -9KD C6 C1 H1 120.019 1.50 -9KD C2 C1 H1 119.730 1.50 -9KD C1 C2 C3 118.818 1.50 -9KD C1 C2 O2 124.866 1.50 -9KD C3 C2 O2 116.316 2.33 -9KD C5 C4 C3 119.955 1.50 -9KD C5 C4 H2 120.092 1.50 -9KD C3 C4 H2 119.953 1.50 -9KD O2 C7 C8 107.560 1.73 -9KD O2 C7 H3 109.991 1.50 -9KD O2 C7 H4 109.991 1.50 -9KD C8 C7 H3 109.619 1.50 -9KD C8 C7 H4 109.619 1.50 -9KD H3 C7 H4 108.319 1.50 -9KD O3 C9 N1 122.932 1.50 -9KD O3 C9 N2 122.187 1.50 -9KD N1 C9 N2 114.881 1.50 -9KD C12 C11 C10 119.971 1.50 -9KD C12 C11 H5 120.072 1.50 -9KD C10 C11 H5 119.958 1.50 -9KD O1 C13 C18 119.987 3.00 -9KD O1 C13 C14 118.458 1.78 -9KD C18 C13 C14 121.555 1.50 -9KD C13 C14 C24 120.960 1.50 -9KD C13 C14 C15 119.017 1.50 -9KD C24 C14 C15 120.022 1.70 -9KD C14 C15 C16 119.678 1.50 -9KD C14 C15 C19 120.966 1.50 -9KD C16 C15 C19 119.355 1.50 -9KD C17 C16 C15 119.391 1.50 -9KD C17 C16 C22 121.627 1.55 -9KD C15 C16 C22 118.982 1.50 -9KD C18 C17 N3 122.252 2.38 -9KD C18 C17 C16 120.097 1.61 -9KD N3 C17 C16 117.652 1.50 -9KD C15 C19 C20 120.765 1.50 -9KD C15 C19 H6 119.569 1.50 -9KD C20 C19 H6 119.665 1.50 -9KD C22 C21 C20 120.997 1.50 -9KD C22 C21 H7 119.328 1.50 -9KD C20 C21 H7 119.676 1.50 -9KD C16 C22 C21 120.853 1.50 -9KD C16 C22 H8 119.570 1.50 -9KD C21 C22 H8 119.572 1.50 -9KD C20 C23 N4 177.968 1.50 -9KD C14 C24 H9 109.749 1.50 -9KD C14 C24 H10 109.749 1.50 -9KD C14 C24 H11 109.749 1.50 -9KD H9 C24 H10 109.180 1.50 -9KD H9 C24 H11 109.180 1.50 -9KD H10 C24 H11 109.180 1.50 -9KD N3 C25 C26 114.066 1.50 -9KD N3 C25 O5 123.659 2.59 -9KD C26 C25 O5 122.274 1.77 -9KD C25 C26 C27 122.226 1.50 -9KD C25 C26 H12 117.733 2.14 -9KD C27 C26 H12 120.041 1.50 -9KD C26 C27 H13 120.127 1.50 -9KD C26 C27 H14 120.127 1.50 -9KD H13 C27 H14 119.746 2.15 -9KD C4 C3 C2 119.680 1.50 -9KD C4 C3 O1 122.453 2.43 -9KD C2 C3 O1 117.867 2.02 -9KD C6 C5 C4 120.648 1.50 -9KD C6 C5 H15 119.861 1.50 -9KD C4 C5 H15 119.492 1.50 -9KD C5 C6 C1 120.648 1.50 -9KD C5 C6 H16 119.861 1.50 -9KD C1 C6 H16 119.492 1.50 -9KD C3 O1 C13 118.469 2.57 -9KD C2 O2 C7 117.255 1.53 -9KD C7 C8 N1 112.567 1.89 -9KD C7 C8 H17 109.062 1.50 -9KD C7 C8 H18 109.062 1.50 -9KD N1 C8 H17 108.980 1.50 -9KD N1 C8 H18 108.980 1.50 -9KD H17 C8 H18 107.833 1.50 -9KD C8 N1 C9 118.165 1.50 -9KD C8 N1 C12 120.778 1.50 -9KD C9 N1 C12 121.057 1.50 -9KD C9 N2 C10 126.946 1.50 -9KD C9 N2 H19 115.970 1.50 -9KD C10 N2 H19 117.080 1.73 -9KD N2 C10 O4 119.489 1.50 -9KD N2 C10 C11 114.483 1.50 -9KD O4 C10 C11 126.028 1.50 -9KD N1 C12 C11 122.666 1.50 -9KD N1 C12 H20 118.649 1.50 -9KD C11 C12 H20 118.685 1.50 -9KD C13 C18 C17 120.262 1.50 -9KD C13 C18 H21 120.111 1.50 -9KD C17 C18 H21 119.627 1.50 -9KD C19 C20 C21 119.052 1.50 -9KD C19 C20 C23 120.448 1.50 -9KD C21 C20 C23 120.500 1.50 -9KD C17 N3 C25 126.385 2.57 -9KD C17 N3 H22 117.671 1.59 -9KD C25 N3 H22 115.944 1.95 +9KD C6 C1 C2 120.069 1.50 +9KD C6 C1 H1 120.131 1.50 +9KD C2 C1 H1 119.799 1.50 +9KD C1 C2 C3 118.502 1.50 +9KD C1 C2 O2 125.009 2.84 +9KD C3 C2 O2 116.489 1.50 +9KD C5 C4 C3 119.598 1.50 +9KD C5 C4 H2 120.249 1.50 +9KD C3 C4 H2 120.153 1.50 +9KD O2 C7 C8 106.136 1.50 +9KD O2 C7 H3 109.849 1.50 +9KD O2 C7 H4 109.849 1.50 +9KD C8 C7 H3 110.465 1.50 +9KD C8 C7 H4 110.465 1.50 +9KD H3 C7 H4 108.657 1.50 +9KD O3 C9 N1 122.959 1.50 +9KD O3 C9 N2 122.243 1.50 +9KD N1 C9 N2 114.799 1.50 +9KD C12 C11 C10 119.994 1.50 +9KD C12 C11 H5 120.078 1.50 +9KD C10 C11 H5 119.928 1.50 +9KD O1 C13 C18 119.984 3.00 +9KD O1 C13 C14 118.545 3.00 +9KD C18 C13 C14 121.471 1.50 +9KD C13 C14 C24 121.009 1.77 +9KD C13 C14 C15 118.928 1.50 +9KD C24 C14 C15 120.062 2.86 +9KD C14 C15 C16 119.800 1.50 +9KD C14 C15 C19 120.976 1.71 +9KD C16 C15 C19 119.223 1.50 +9KD C17 C16 C15 119.251 1.57 +9KD C17 C16 C22 121.993 2.12 +9KD C15 C16 C22 118.756 1.50 +9KD C18 C17 N3 122.375 3.00 +9KD C18 C17 C16 120.149 2.36 +9KD N3 C17 C16 117.477 1.50 +9KD C15 C19 C20 120.771 1.50 +9KD C15 C19 H6 119.218 1.50 +9KD C20 C19 H6 120.012 1.50 +9KD C22 C21 C20 120.129 1.50 +9KD C22 C21 H7 119.686 1.50 +9KD C20 C21 H7 120.184 1.50 +9KD C16 C22 C21 120.715 1.50 +9KD C16 C22 H8 119.634 1.50 +9KD C21 C22 H8 119.651 1.50 +9KD C20 C23 N4 180.000 3.00 +9KD C14 C24 H9 109.710 1.50 +9KD C14 C24 H10 109.710 1.50 +9KD C14 C24 H11 109.710 1.50 +9KD H9 C24 H10 109.207 2.17 +9KD H9 C24 H11 109.207 2.17 +9KD H10 C24 H11 109.207 2.17 +9KD N3 C25 C26 114.080 1.73 +9KD N3 C25 O5 123.547 1.50 +9KD C26 C25 O5 122.372 3.00 +9KD C25 C26 C27 122.011 1.50 +9KD C25 C26 H12 117.994 3.00 +9KD C27 C26 H12 119.995 1.57 +9KD C26 C27 H13 120.169 1.50 +9KD C26 C27 H14 120.169 1.50 +9KD H13 C27 H14 119.663 3.00 +9KD C4 C3 C2 120.885 1.50 +9KD C4 C3 O1 121.560 3.00 +9KD C2 C3 O1 117.555 3.00 +9KD C6 C5 C4 120.473 1.50 +9KD C6 C5 H15 119.959 1.50 +9KD C4 C5 H15 119.569 1.50 +9KD C5 C6 C1 120.473 1.50 +9KD C5 C6 H16 119.959 1.50 +9KD C1 C6 H16 119.569 1.50 +9KD C3 O1 C13 118.073 3.00 +9KD C2 O2 C7 117.353 2.02 +9KD C7 C8 N1 112.456 2.03 +9KD C7 C8 H17 109.172 1.50 +9KD C7 C8 H18 109.172 1.50 +9KD N1 C8 H17 108.972 1.50 +9KD N1 C8 H18 108.972 1.50 +9KD H17 C8 H18 107.892 1.50 +9KD C8 N1 C9 118.246 1.50 +9KD C8 N1 C12 120.745 1.50 +9KD C9 N1 C12 121.008 1.50 +9KD C9 N2 C10 126.957 1.50 +9KD C9 N2 H19 115.864 2.73 +9KD C10 N2 H19 117.183 3.00 +9KD N2 C10 O4 119.668 1.50 +9KD N2 C10 C11 114.496 1.50 +9KD O4 C10 C11 125.836 1.50 +9KD N1 C12 C11 122.741 1.50 +9KD N1 C12 H20 118.629 1.50 +9KD C11 C12 H20 118.630 1.50 +9KD C13 C18 C17 120.401 1.50 +9KD C13 C18 H21 119.952 1.50 +9KD C17 C18 H21 119.648 1.50 +9KD C19 C20 C21 120.406 1.50 +9KD C19 C20 C23 120.214 1.50 +9KD C21 C20 C23 119.379 1.50 +9KD C17 N3 C25 127.188 3.00 +9KD C17 N3 H22 116.797 3.00 +9KD C25 N3 H22 116.015 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -266,123 +331,161 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9KD const_78 C6 C1 C2 O2 180.000 10.0 2 -9KD const_57 C2 C1 C6 C5 0.000 10.0 2 -9KD const_30 C15 C16 C17 N3 180.000 10.0 2 -9KD const_43 C17 C16 C22 C21 180.000 10.0 2 -9KD const_27 N3 C17 C18 C13 180.000 10.0 2 -9KD sp2_sp2_7 C18 C17 N3 C25 180.000 5.0 2 -9KD const_54 C15 C19 C20 C23 180.000 10.0 2 -9KD const_45 C20 C21 C22 C16 0.000 10.0 2 -9KD const_51 C23 C20 C21 C22 180.000 10.0 2 -9KD other_tor_1 N4 C23 C20 C19 90.000 10.0 1 -9KD sp2_sp2_15 N3 C25 C26 C27 180.000 5.0 2 -9KD sp2_sp2_11 C26 C25 N3 C17 180.000 5.0 2 -9KD sp2_sp2_19 C25 C26 C27 H13 180.000 5.0 2 -9KD const_76 O2 C2 C3 O1 0.000 10.0 2 -9KD sp2_sp2_1 C1 C2 O2 C7 180.000 5.0 2 -9KD sp2_sp2_3 C4 C3 O1 C13 180.000 5.0 2 -9KD const_61 C4 C5 C6 C1 0.000 10.0 2 -9KD sp2_sp3_2 C9 N1 C8 C7 -90.000 10.0 6 -9KD const_sp2_sp2_6 C11 C12 N1 C8 180.000 5.0 2 -9KD const_19 O4 C10 N2 C9 180.000 10.0 2 -9KD const_71 O1 C3 C4 C5 180.000 10.0 2 -9KD const_65 C3 C4 C5 C6 0.000 10.0 2 -9KD sp3_sp3_1 C8 C7 O2 C2 180.000 10.0 3 -9KD sp3_sp3_4 O2 C7 C8 N1 180.000 10.0 3 -9KD const_sp2_sp2_4 O3 C9 N1 C8 0.000 5.0 2 -9KD const_83 O3 C9 N2 C10 180.000 10.0 2 -9KD const_15 O4 C10 C11 C12 180.000 10.0 2 -9KD const_sp2_sp2_9 C10 C11 C12 N1 0.000 5.0 2 -9KD sp2_sp2_5 C18 C13 O1 C3 180.000 5.0 2 -9KD const_23 O1 C13 C18 C17 180.000 10.0 2 -9KD const_88 O1 C13 C14 C24 0.000 10.0 2 -9KD sp2_sp3_7 C13 C14 C24 H9 150.000 10.0 6 -9KD const_39 C24 C14 C15 C16 180.000 10.0 2 -9KD const_33 C14 C15 C16 C17 0.000 10.0 2 -9KD const_91 C14 C15 C19 C20 180.000 10.0 2 +9KD const_0 C6 C1 C2 O2 180.000 0.0 1 +9KD const_1 C2 C1 C6 C5 0.000 0.0 1 +9KD const_2 C15 C16 C17 N3 180.000 0.0 1 +9KD const_3 C17 C16 C22 C21 180.000 0.0 1 +9KD const_4 N3 C17 C18 C13 180.000 0.0 1 +9KD sp2_sp2_1 C18 C17 N3 C25 180.000 5.0 2 +9KD const_5 C15 C19 C20 C23 180.000 0.0 1 +9KD const_6 C20 C21 C22 C16 0.000 0.0 1 +9KD const_7 C23 C20 C21 C22 180.000 0.0 1 +9KD sp2_sp2_2 N3 C25 C26 C27 180.000 5.0 2 +9KD sp2_sp2_3 C26 C25 N3 C17 180.000 5.0 2 +9KD sp2_sp2_4 C25 C26 C27 H13 180.000 5.0 2 +9KD const_8 O2 C2 C3 O1 0.000 0.0 1 +9KD sp2_sp2_5 C1 C2 O2 C7 180.000 5.0 2 +9KD sp2_sp2_6 C4 C3 O1 C13 180.000 5.0 2 +9KD const_9 C4 C5 C6 C1 0.000 0.0 1 +9KD sp2_sp3_1 C9 N1 C8 C7 -90.000 20.0 6 +9KD const_10 C11 C12 N1 C8 180.000 0.0 1 +9KD const_11 O4 C10 N2 C9 180.000 0.0 1 +9KD const_12 O1 C3 C4 C5 180.000 0.0 1 +9KD const_13 C3 C4 C5 C6 0.000 0.0 1 +9KD sp2_sp3_2 C8 C7 O2 C2 180.000 20.0 3 +9KD sp3_sp3_1 O2 C7 C8 N1 180.000 10.0 3 +9KD const_14 O3 C9 N1 C8 0.000 0.0 1 +9KD const_15 O3 C9 N2 C10 180.000 0.0 1 +9KD const_16 O4 C10 C11 C12 180.000 0.0 1 +9KD const_17 C10 C11 C12 N1 0.000 0.0 1 +9KD sp2_sp2_7 C18 C13 O1 C3 180.000 5.0 2 +9KD const_18 O1 C13 C18 C17 180.000 0.0 1 +9KD const_19 O1 C13 C14 C24 0.000 0.0 1 +9KD sp2_sp3_3 C13 C14 C24 H9 150.000 20.0 6 +9KD const_20 C24 C14 C15 C16 180.000 0.0 1 +9KD const_21 C14 C15 C16 C17 0.000 0.0 1 +9KD const_22 C14 C15 C19 C20 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -9KD plan-1 C13 0.020 -9KD plan-1 C14 0.020 -9KD plan-1 C15 0.020 -9KD plan-1 C16 0.020 -9KD plan-1 C17 0.020 -9KD plan-1 C18 0.020 -9KD plan-1 C19 0.020 -9KD plan-1 C20 0.020 -9KD plan-1 C21 0.020 -9KD plan-1 C22 0.020 -9KD plan-1 C23 0.020 -9KD plan-1 C24 0.020 -9KD plan-1 H21 0.020 -9KD plan-1 H6 0.020 -9KD plan-1 H7 0.020 -9KD plan-1 H8 0.020 -9KD plan-1 N3 0.020 -9KD plan-1 O1 0.020 -9KD plan-2 C1 0.020 -9KD plan-2 C2 0.020 -9KD plan-2 C3 0.020 -9KD plan-2 C4 0.020 -9KD plan-2 C5 0.020 -9KD plan-2 C6 0.020 -9KD plan-2 H1 0.020 -9KD plan-2 H15 0.020 -9KD plan-2 H16 0.020 -9KD plan-2 H2 0.020 -9KD plan-2 O1 0.020 -9KD plan-2 O2 0.020 -9KD plan-3 C10 0.020 -9KD plan-3 C11 0.020 -9KD plan-3 C12 0.020 -9KD plan-3 C8 0.020 -9KD plan-3 C9 0.020 -9KD plan-3 H19 0.020 -9KD plan-3 H20 0.020 -9KD plan-3 H5 0.020 -9KD plan-3 N1 0.020 -9KD plan-3 N2 0.020 -9KD plan-3 O3 0.020 -9KD plan-3 O4 0.020 -9KD plan-4 C25 0.020 -9KD plan-4 C26 0.020 -9KD plan-4 N3 0.020 -9KD plan-4 O5 0.020 -9KD plan-5 C25 0.020 -9KD plan-5 C26 0.020 -9KD plan-5 C27 0.020 -9KD plan-5 H12 0.020 -9KD plan-6 C26 0.020 -9KD plan-6 C27 0.020 -9KD plan-6 H13 0.020 -9KD plan-6 H14 0.020 -9KD plan-7 C17 0.020 -9KD plan-7 C25 0.020 -9KD plan-7 H22 0.020 -9KD plan-7 N3 0.020 +9KD plan-1 C1 0.020 +9KD plan-1 C2 0.020 +9KD plan-1 C3 0.020 +9KD plan-1 C4 0.020 +9KD plan-1 C5 0.020 +9KD plan-1 C6 0.020 +9KD plan-1 H1 0.020 +9KD plan-1 H15 0.020 +9KD plan-1 H16 0.020 +9KD plan-1 H2 0.020 +9KD plan-1 O1 0.020 +9KD plan-1 O2 0.020 +9KD plan-2 C13 0.020 +9KD plan-2 C14 0.020 +9KD plan-2 C15 0.020 +9KD plan-2 C16 0.020 +9KD plan-2 C17 0.020 +9KD plan-2 C18 0.020 +9KD plan-2 C19 0.020 +9KD plan-2 C22 0.020 +9KD plan-2 C24 0.020 +9KD plan-2 H21 0.020 +9KD plan-2 N3 0.020 +9KD plan-2 O1 0.020 +9KD plan-3 C14 0.020 +9KD plan-3 C15 0.020 +9KD plan-3 C16 0.020 +9KD plan-3 C17 0.020 +9KD plan-3 C19 0.020 +9KD plan-3 C20 0.020 +9KD plan-3 C21 0.020 +9KD plan-3 C22 0.020 +9KD plan-3 C23 0.020 +9KD plan-3 H6 0.020 +9KD plan-3 H7 0.020 +9KD plan-3 H8 0.020 +9KD plan-4 C10 0.020 +9KD plan-4 C11 0.020 +9KD plan-4 C12 0.020 +9KD plan-4 C8 0.020 +9KD plan-4 C9 0.020 +9KD plan-4 H19 0.020 +9KD plan-4 H20 0.020 +9KD plan-4 H5 0.020 +9KD plan-4 N1 0.020 +9KD plan-4 N2 0.020 +9KD plan-4 O3 0.020 +9KD plan-4 O4 0.020 +9KD plan-5 C25 0.020 +9KD plan-5 C26 0.020 +9KD plan-5 N3 0.020 +9KD plan-5 O5 0.020 +9KD plan-6 C25 0.020 +9KD plan-6 C26 0.020 +9KD plan-6 C27 0.020 +9KD plan-6 H12 0.020 +9KD plan-7 C26 0.020 +9KD plan-7 C27 0.020 +9KD plan-7 H13 0.020 +9KD plan-7 H14 0.020 +9KD plan-8 C17 0.020 +9KD plan-8 C25 0.020 +9KD plan-8 H22 0.020 +9KD plan-8 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9KD ring-1 C1 YES +9KD ring-1 C2 YES +9KD ring-1 C4 YES +9KD ring-1 C3 YES +9KD ring-1 C5 YES +9KD ring-1 C6 YES +9KD ring-2 C13 YES +9KD ring-2 C14 YES +9KD ring-2 C15 YES +9KD ring-2 C16 YES +9KD ring-2 C17 YES +9KD ring-2 C18 YES +9KD ring-3 C15 YES +9KD ring-3 C16 YES +9KD ring-3 C19 YES +9KD ring-3 C21 YES +9KD ring-3 C22 YES +9KD ring-3 C20 YES +9KD ring-4 C9 YES +9KD ring-4 C11 YES +9KD ring-4 N1 YES +9KD ring-4 N2 YES +9KD ring-4 C10 YES +9KD ring-4 C12 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -9KD SMILES ACDLabs 12.01 c1c(c(ccc1)Oc2cc(c3c(c2C)cc(cc3)C#N)NC(=O)\C=C)OCCN4C(NC(C=C4)=O)=O -9KD InChI InChI 1.03 InChI=1S/C27H22N4O5/c1-3-25(32)29-21-15-24(17(2)20-14-18(16-28)8-9-19(20)21)36-23-7-5-4-6-22(23)35-13-12-31-11-10-26(33)30-27(31)34/h3-11,14-15H,1,12-13H2,2H3,(H,29,32)(H,30,33,34) -9KD InChIKey InChI 1.03 FFULUQDOKSUESE-UHFFFAOYSA-N -9KD SMILES_CANONICAL CACTVS 3.385 Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(NC(=O)C=C)c4ccc(cc14)C#N -9KD SMILES CACTVS 3.385 Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(NC(=O)C=C)c4ccc(cc14)C#N -9KD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)NC(=O)C=C)C#N -9KD SMILES "OpenEye OEToolkits" 2.0.6 Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)NC(=O)C=C)C#N +9KD SMILES ACDLabs 12.01 "c1c(c(ccc1)Oc2cc(c3c(c2C)cc(cc3)C#N)NC(=O)\C=C)OCCN4C(NC(C=C4)=O)=O" +9KD InChI InChI 1.03 "InChI=1S/C27H22N4O5/c1-3-25(32)29-21-15-24(17(2)20-14-18(16-28)8-9-19(20)21)36-23-7-5-4-6-22(23)35-13-12-31-11-10-26(33)30-27(31)34/h3-11,14-15H,1,12-13H2,2H3,(H,29,32)(H,30,33,34)" +9KD InChIKey InChI 1.03 FFULUQDOKSUESE-UHFFFAOYSA-N +9KD SMILES_CANONICAL CACTVS 3.385 "Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(NC(=O)C=C)c4ccc(cc14)C#N" +9KD SMILES CACTVS 3.385 "Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(NC(=O)C=C)c4ccc(cc14)C#N" +9KD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)NC(=O)C=C)C#N" +9KD SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)NC(=O)C=C)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -9KD acedrg 243 "dictionary generator" -9KD acedrg_database 11 "data source" -9KD rdkit 2017.03.2 "Chemoinformatics tool" -9KD refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9KD acedrg 326 "dictionary generator" +9KD acedrg_database 12 "data source" +9KD rdkit 2023.03.3 "Chemoinformatics tool" +9KD servalcat 0.4.120 'optimization tool' diff --git a/9/9KG.cif b/9/9KG.cif index 850368f86..5d709fb8b 100644 --- a/9/9KG.cif +++ b/9/9KG.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,154 +7,222 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -9KG 9KG N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylprop-2-enamide NON-POLYMER 61 37 . -# +9KG 9KG "N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylprop-2-enamide" NON-POLYMER 61 37 . + data_comp_9KG -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9KG N1 N NR6 0 844.311 -37.418 140.281 -9KG C2 C CR6 0 846.125 -34.030 141.981 -9KG N2 N NR6 0 844.827 -39.623 140.857 -9KG N3 N N 0 842.458 -30.864 145.945 -9KG C4 C CR16 0 846.570 -33.625 144.313 -9KG N4 N NSP 0 838.910 -36.596 149.595 -9KG C6 C CR16 0 848.223 -33.053 142.673 -9KG C7 C CH2 0 845.724 -35.382 140.039 -9KG C9 C CR6 0 845.137 -38.521 140.091 -9KG C1 C CR16 0 847.378 -33.511 141.667 -9KG C10 C CR6 0 843.796 -39.738 141.774 -9KG C11 C CR16 0 842.989 -38.558 141.910 -9KG C12 C CR16 0 843.271 -37.465 141.175 -9KG C13 C CR6 0 843.589 -34.128 144.584 -9KG C14 C CR6 0 842.879 -35.072 145.334 -9KG C15 C CR66 0 841.965 -34.596 146.361 -9KG C16 C CR66 0 841.822 -33.189 146.566 -9KG C17 C CR6 0 842.578 -32.279 145.759 -9KG C18 C CR16 0 843.433 -32.758 144.791 -9KG C19 C CR16 0 841.201 -35.474 147.177 -9KG C20 C CR6 0 840.340 -34.997 148.146 -9KG C21 C CR16 0 840.212 -33.615 148.334 -9KG C22 C CR16 0 840.927 -32.732 147.572 -9KG C23 C CSP 0 839.581 -35.914 148.957 -9KG C24 C CH3 0 843.098 -36.540 145.042 -9KG C25 C C 0 843.088 -30.140 146.920 -9KG C26 C C1 0 843.972 -30.857 147.885 -9KG C27 C CH3 0 841.583 -30.155 144.997 -9KG C28 C C2 0 844.602 -30.243 148.867 -9KG C3 C CR6 0 845.723 -34.078 143.323 -9KG C5 C CR16 0 847.821 -33.108 143.985 -9KG C8 C CH2 0 844.569 -36.188 139.502 -9KG O1 O O2 0 844.460 -34.601 143.598 -9KG O2 O O2 0 845.233 -34.506 141.057 -9KG O3 O O 0 846.079 -38.531 139.310 -9KG O4 O O 0 843.641 -40.794 142.388 -9KG O5 O O 0 842.925 -28.924 146.994 -9KG H1 H H 0 845.349 -40.335 140.745 -9KG H2 H H 0 846.300 -33.658 145.214 -9KG H3 H H 0 849.071 -32.705 142.451 -9KG H4 H H 0 846.132 -34.856 139.306 -9KG H5 H H 0 846.414 -35.989 140.409 -9KG H6 H H 0 847.657 -33.473 140.768 -9KG H7 H H 0 842.271 -38.548 142.509 -9KG H8 H H 0 842.734 -36.709 141.279 -9KG H9 H H 0 843.925 -32.144 144.271 -9KG H10 H H 0 841.276 -36.402 147.064 -9KG H11 H H 0 839.624 -33.285 148.996 -9KG H12 H H 0 840.820 -31.808 147.721 -9KG H13 H H 0 842.570 -37.096 145.622 -9KG H14 H H 0 844.038 -36.759 145.167 -9KG H15 H H 0 842.852 -36.725 144.120 -9KG H16 H H 0 844.083 -31.783 147.783 -9KG H17 H H 0 841.201 -30.784 144.363 -9KG H18 H H 0 842.099 -29.490 144.514 -9KG H19 H H 0 840.866 -29.717 145.482 -9KG H20 H H 0 845.154 -30.737 149.458 -9KG H21 H H 0 844.507 -29.308 148.990 -9KG H22 H H 0 848.392 -32.797 144.669 -9KG H23 H H 0 843.760 -35.629 139.504 -9KG H24 H H 0 844.755 -36.431 138.568 +9KG N1 N1 N NH0 0 844.249 -37.490 140.279 +9KG C2 C1 C CR6 0 846.271 -34.296 142.021 +9KG N2 N2 N NH1 0 844.807 -39.681 140.861 +9KG N3 N3 N NH0 0 842.460 -30.787 146.100 +9KG C4 C2 C CR16 0 846.647 -33.247 144.162 +9KG N4 N4 N NSP 0 838.777 -36.721 149.297 +9KG C6 C3 C CR16 0 848.311 -33.075 142.470 +9KG C7 C4 C CH2 0 845.620 -35.419 139.919 +9KG C9 C5 C CR6 0 845.075 -38.593 140.064 +9KG C1 C6 C CR16 0 847.515 -33.818 141.610 +9KG C10 C7 C CR6 0 843.820 -39.783 141.821 +9KG C11 C8 C CR16 0 843.016 -38.605 141.968 +9KG C12 C9 C CR16 0 843.253 -37.540 141.214 +9KG C13 C10 C CR6 0 843.646 -34.032 144.630 +9KG C14 C11 C CR6 0 842.920 -34.997 145.333 +9KG C15 C12 C CR66 0 841.958 -34.550 146.332 +9KG C16 C13 C CR66 0 841.809 -33.151 146.597 +9KG C17 C14 C CR6 0 842.630 -32.212 145.891 +9KG C18 C15 C CR16 0 843.492 -32.681 144.899 +9KG C19 C16 C CR16 0 841.148 -35.473 147.065 +9KG C20 C17 C CR6 0 840.240 -35.033 147.994 +9KG C21 C18 C CR16 0 840.101 -33.654 148.253 +9KG C22 C19 C CR16 0 840.861 -32.749 147.575 +9KG C23 C20 C CSP 0 839.424 -35.976 148.720 +9KG C24 C21 C CH3 0 843.100 -36.463 145.024 +9KG C25 C22 C C 0 842.784 -30.069 147.285 +9KG C26 C23 C C1 0 843.585 -30.746 148.362 +9KG C27 C24 C CH3 0 842.092 -29.947 144.946 +9KG C28 C25 C C2 0 843.880 -30.173 149.510 +9KG C3 C26 C CR6 0 845.828 -33.945 143.297 +9KG C5 C27 C CR16 0 847.879 -32.787 143.731 +9KG C8 C28 C CH2 0 844.455 -36.272 139.468 +9KG O1 O1 O O 0 844.589 -34.470 143.691 +9KG O2 O2 O O 0 845.371 -35.028 141.282 +9KG O3 O3 O O 0 845.978 -38.610 139.241 +9KG O4 O4 O O 0 843.695 -40.829 142.462 +9KG O5 O5 O O 0 842.508 -28.875 147.412 +9KG H1 H1 H H 0 845.318 -40.376 140.739 +9KG H2 H2 H H 0 846.350 -33.040 145.031 +9KG H3 H3 H H 0 849.154 -32.769 142.178 +9KG H4 H4 H H 0 845.701 -34.616 139.349 +9KG H5 H5 H H 0 846.462 -35.933 139.864 +9KG H6 H6 H H 0 847.831 -34.007 140.744 +9KG H7 H7 H H 0 842.322 -38.588 142.600 +9KG H8 H8 H H 0 842.715 -36.785 141.333 +9KG H9 H9 H H 0 844.025 -32.061 144.433 +9KG H10 H10 H H 0 841.222 -36.400 146.901 +9KG H11 H11 H H 0 839.478 -33.353 148.896 +9KG H12 H12 H H 0 840.745 -31.818 147.772 +9KG H13 H13 H H 0 843.314 -36.947 145.838 +9KG H14 H14 H H 0 843.816 -36.598 144.389 +9KG H15 H15 H H 0 842.279 -36.821 144.650 +9KG H16 H16 H H 0 843.895 -31.616 148.196 +9KG H17 H17 H H 0 841.838 -30.499 144.185 +9KG H18 H18 H H 0 842.847 -29.385 144.697 +9KG H19 H19 H H 0 841.333 -29.384 145.175 +9KG H20 H20 H H 0 844.393 -30.639 150.156 +9KG H21 H21 H H 0 843.580 -29.295 149.702 +9KG H22 H22 H H 0 848.422 -32.282 144.314 +9KG H23 H23 H H 0 844.600 -36.533 138.537 +9KG H24 H24 H H 0 843.643 -35.727 139.491 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9KG N1 N[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CCHH){1|C<3>,2|H<1>} +9KG C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,2|H<1>} +9KG N2 N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +9KG N3 N(C[6a]C[6a,6a]C[6a])(CH3)(CCO) +9KG C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +9KG N4 N(CC[6a]) +9KG C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +9KG C7 C(CN[6a]HH)(OC[6a])(H)2 +9KG C9 C[6a](N[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|O<1>} +9KG C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +9KG C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +9KG C11 C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +9KG C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(H){1|N<3>,2|O<1>} +9KG C13 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(OC[6a]){1|N<3>,2|C<3>} +9KG C14 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CH3){2|H<1>,3|C<3>} +9KG C15 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){1|C<2>,1|H<1>,1|N<3>,1|O<2>,2|C<3>} +9KG C16 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]N){1|C<4>,2|C<3>,3|H<1>} +9KG C17 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NCC){1|H<1>,1|O<2>,3|C<3>} +9KG C18 C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]O)(H){1|C<4>,2|C<3>} +9KG C19 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,3|C<3>} +9KG C20 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CN){1|H<1>,2|C<3>} +9KG C21 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +9KG C22 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|N<3>,3|C<3>} +9KG C23 C(C[6a]C[6a]2)(N) +9KG C24 C(C[6a]C[6a,6a]C[6a])(H)3 +9KG C25 C(NC[6a]C)(CCH)(O) +9KG C26 C(CHH)(CNO)(H) +9KG C27 C(NC[6a]C)(H)3 +9KG C28 C(CCH)(H)2 +9KG C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC[6a]){1|C<3>,2|H<1>} +9KG C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +9KG C8 C(N[6a]C[6a]2)(CHHO)(H)2 +9KG O1 O(C[6a]C[6a]2)2 +9KG O2 O(C[6a]C[6a]2)(CCHH) +9KG O3 O(C[6a]N[6a]2) +9KG O4 O(C[6a]C[6a]N[6a]) +9KG O5 O(CCN) +9KG H1 H(N[6a]C[6a]2) +9KG H2 H(C[6a]C[6a]2) +9KG H3 H(C[6a]C[6a]2) +9KG H4 H(CCHO) +9KG H5 H(CCHO) +9KG H6 H(C[6a]C[6a]2) +9KG H7 H(C[6a]C[6a]2) +9KG H8 H(C[6a]C[6a]N[6a]) +9KG H9 H(C[6a]C[6a]2) +9KG H10 H(C[6a]C[6a,6a]C[6a]) +9KG H11 H(C[6a]C[6a]2) +9KG H12 H(C[6a]C[6a,6a]C[6a]) +9KG H13 H(CC[6a]HH) +9KG H14 H(CC[6a]HH) +9KG H15 H(CC[6a]HH) +9KG H16 H(CCC) +9KG H17 H(CHHN) +9KG H18 H(CHHN) +9KG H19 H(CHHN) +9KG H20 H(CCH) +9KG H21 H(CCH) +9KG H22 H(C[6a]C[6a]2) +9KG H23 H(CN[6a]CH) +9KG H24 H(CN[6a]CH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9KG C9 O3 DOUBLE n 1.222 0.0104 1.222 0.0104 -9KG C7 C8 SINGLE n 1.504 0.0170 1.504 0.0170 -9KG N1 C8 SINGLE n 1.471 0.0138 1.471 0.0138 -9KG N1 C9 SINGLE y 1.383 0.0100 1.383 0.0100 -9KG N2 C9 SINGLE y 1.373 0.0104 1.373 0.0104 -9KG C7 O2 SINGLE n 1.427 0.0103 1.427 0.0103 -9KG N1 C12 SINGLE y 1.367 0.0110 1.367 0.0110 -9KG N2 C10 SINGLE y 1.381 0.0100 1.381 0.0100 -9KG C11 C12 DOUBLE y 1.343 0.0119 1.343 0.0119 -9KG C2 O2 SINGLE n 1.367 0.0100 1.367 0.0100 -9KG C10 C11 SINGLE y 1.434 0.0100 1.434 0.0100 -9KG C10 O4 DOUBLE n 1.231 0.0100 1.231 0.0100 -9KG C2 C1 DOUBLE y 1.386 0.0100 1.386 0.0100 -9KG C6 C1 SINGLE y 1.390 0.0100 1.390 0.0100 -9KG C2 C3 SINGLE y 1.392 0.0100 1.392 0.0100 -9KG C6 C5 DOUBLE y 1.373 0.0107 1.373 0.0107 -9KG C3 O1 SINGLE n 1.389 0.0100 1.389 0.0100 -9KG C4 C3 DOUBLE y 1.372 0.0100 1.372 0.0100 -9KG C13 O1 SINGLE n 1.388 0.0129 1.388 0.0129 -9KG C4 C5 SINGLE y 1.390 0.0100 1.390 0.0100 -9KG C13 C18 SINGLE y 1.387 0.0131 1.387 0.0131 -9KG C13 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 -9KG N3 C27 SINGLE n 1.468 0.0105 1.468 0.0105 -9KG C17 C18 DOUBLE y 1.374 0.0138 1.374 0.0138 -9KG C14 C24 SINGLE n 1.504 0.0124 1.504 0.0124 -9KG C14 C15 SINGLE y 1.429 0.0140 1.429 0.0140 -9KG N3 C17 SINGLE n 1.427 0.0100 1.427 0.0100 -9KG C16 C17 SINGLE y 1.424 0.0115 1.424 0.0115 -9KG N3 C25 SINGLE n 1.359 0.0102 1.359 0.0102 -9KG C25 O5 DOUBLE n 1.227 0.0100 1.227 0.0100 -9KG C15 C16 DOUBLE y 1.419 0.0100 1.419 0.0100 -9KG C15 C19 SINGLE y 1.410 0.0105 1.410 0.0105 -9KG C25 C26 SINGLE n 1.482 0.0119 1.482 0.0119 -9KG C16 C22 SINGLE y 1.417 0.0100 1.417 0.0100 -9KG C19 C20 DOUBLE y 1.378 0.0100 1.378 0.0100 -9KG C26 C28 DOUBLE n 1.310 0.0200 1.310 0.0200 -9KG C21 C22 DOUBLE y 1.366 0.0125 1.366 0.0125 -9KG C20 C21 SINGLE y 1.399 0.0124 1.399 0.0124 -9KG C20 C23 SINGLE n 1.440 0.0102 1.440 0.0102 -9KG N4 C23 TRIPLE n 1.149 0.0200 1.149 0.0200 -9KG N2 H1 SINGLE n 1.016 0.0100 0.889 0.0200 -9KG C4 H2 SINGLE n 1.082 0.0130 0.942 0.0174 -9KG C6 H3 SINGLE n 1.082 0.0130 0.943 0.0183 -9KG C7 H4 SINGLE n 1.089 0.0100 0.990 0.0100 -9KG C7 H5 SINGLE n 1.089 0.0100 0.990 0.0100 -9KG C1 H6 SINGLE n 1.082 0.0130 0.942 0.0174 -9KG C11 H7 SINGLE n 1.082 0.0130 0.935 0.0100 -9KG C12 H8 SINGLE n 1.082 0.0130 0.933 0.0100 -9KG C18 H9 SINGLE n 1.082 0.0130 0.943 0.0168 -9KG C19 H10 SINGLE n 1.082 0.0130 0.945 0.0200 -9KG C21 H11 SINGLE n 1.082 0.0130 0.945 0.0184 -9KG C22 H12 SINGLE n 1.082 0.0130 0.943 0.0175 -9KG C24 H13 SINGLE n 1.089 0.0100 0.973 0.0200 -9KG C24 H14 SINGLE n 1.089 0.0100 0.973 0.0200 -9KG C24 H15 SINGLE n 1.089 0.0100 0.973 0.0200 -9KG C26 H16 SINGLE n 1.082 0.0130 0.940 0.0118 -9KG C27 H17 SINGLE n 1.089 0.0100 0.970 0.0149 -9KG C27 H18 SINGLE n 1.089 0.0100 0.970 0.0149 -9KG C27 H19 SINGLE n 1.089 0.0100 0.970 0.0149 -9KG C28 H20 SINGLE n 1.082 0.0130 0.948 0.0200 -9KG C28 H21 SINGLE n 1.082 0.0130 0.948 0.0200 -9KG C5 H22 SINGLE n 1.082 0.0130 0.943 0.0183 -9KG C8 H23 SINGLE n 1.089 0.0100 0.983 0.0100 -9KG C8 H24 SINGLE n 1.089 0.0100 0.983 0.0100 +9KG C9 O3 DOUBLE n 1.221 0.0110 1.221 0.0110 +9KG C7 C8 SINGLE n 1.508 0.0133 1.508 0.0133 +9KG N1 C8 SINGLE n 1.472 0.0100 1.472 0.0100 +9KG N1 C9 SINGLE y 1.381 0.0163 1.381 0.0163 +9KG N2 C9 SINGLE y 1.375 0.0100 1.375 0.0100 +9KG C7 O2 SINGLE n 1.431 0.0120 1.431 0.0120 +9KG N1 C12 SINGLE y 1.364 0.0100 1.364 0.0100 +9KG N2 C10 SINGLE y 1.382 0.0100 1.382 0.0100 +9KG C11 C12 DOUBLE y 1.327 0.0100 1.327 0.0100 +9KG C2 O2 SINGLE n 1.366 0.0103 1.366 0.0103 +9KG C10 C11 SINGLE y 1.435 0.0100 1.435 0.0100 +9KG C10 O4 DOUBLE n 1.233 0.0100 1.233 0.0100 +9KG C2 C1 DOUBLE y 1.386 0.0102 1.386 0.0102 +9KG C6 C1 SINGLE y 1.389 0.0128 1.389 0.0128 +9KG C2 C3 SINGLE y 1.391 0.0100 1.391 0.0100 +9KG C6 C5 DOUBLE y 1.371 0.0139 1.371 0.0139 +9KG C3 O1 SINGLE n 1.394 0.0100 1.394 0.0100 +9KG C4 C3 DOUBLE y 1.373 0.0138 1.373 0.0138 +9KG C13 O1 SINGLE n 1.392 0.0100 1.392 0.0100 +9KG C4 C5 SINGLE y 1.389 0.0128 1.389 0.0128 +9KG C13 C18 SINGLE y 1.384 0.0100 1.384 0.0100 +9KG C13 C14 DOUBLE y 1.393 0.0100 1.393 0.0100 +9KG N3 C27 SINGLE n 1.464 0.0105 1.464 0.0105 +9KG C17 C18 DOUBLE y 1.388 0.0141 1.388 0.0141 +9KG C14 C24 SINGLE n 1.504 0.0100 1.504 0.0100 +9KG C14 C15 SINGLE y 1.443 0.0140 1.443 0.0140 +9KG N3 C17 SINGLE n 1.432 0.0113 1.432 0.0113 +9KG C16 C17 SINGLE y 1.425 0.0100 1.425 0.0100 +9KG N3 C25 SINGLE n 1.369 0.0194 1.369 0.0194 +9KG C25 O5 DOUBLE n 1.228 0.0100 1.228 0.0100 +9KG C15 C16 DOUBLE y 1.426 0.0100 1.426 0.0100 +9KG C15 C19 SINGLE y 1.420 0.0134 1.420 0.0134 +9KG C25 C26 SINGLE n 1.481 0.0169 1.481 0.0169 +9KG C16 C22 SINGLE y 1.414 0.0107 1.414 0.0107 +9KG C19 C20 DOUBLE y 1.374 0.0100 1.374 0.0100 +9KG C26 C28 DOUBLE n 1.306 0.0200 1.306 0.0200 +9KG C21 C22 DOUBLE y 1.364 0.0100 1.364 0.0100 +9KG C20 C21 SINGLE y 1.414 0.0100 1.414 0.0100 +9KG C20 C23 SINGLE n 1.443 0.0100 1.443 0.0100 +9KG N4 C23 TRIPLE n 1.143 0.0104 1.143 0.0104 +9KG N2 H1 SINGLE n 1.013 0.0120 0.872 0.0200 +9KG C4 H2 SINGLE n 1.085 0.0150 0.943 0.0190 +9KG C6 H3 SINGLE n 1.085 0.0150 0.944 0.0200 +9KG C7 H4 SINGLE n 1.092 0.0100 0.988 0.0100 +9KG C7 H5 SINGLE n 1.092 0.0100 0.988 0.0100 +9KG C1 H6 SINGLE n 1.085 0.0150 0.943 0.0190 +9KG C11 H7 SINGLE n 1.085 0.0150 0.939 0.0100 +9KG C12 H8 SINGLE n 1.085 0.0150 0.934 0.0100 +9KG C18 H9 SINGLE n 1.085 0.0150 0.943 0.0186 +9KG C19 H10 SINGLE n 1.085 0.0150 0.945 0.0100 +9KG C21 H11 SINGLE n 1.085 0.0150 0.944 0.0182 +9KG C22 H12 SINGLE n 1.085 0.0150 0.960 0.0100 +9KG C24 H13 SINGLE n 1.092 0.0100 0.970 0.0185 +9KG C24 H14 SINGLE n 1.092 0.0100 0.970 0.0185 +9KG C24 H15 SINGLE n 1.092 0.0100 0.970 0.0185 +9KG C26 H16 SINGLE n 1.085 0.0150 0.939 0.0171 +9KG C27 H17 SINGLE n 1.092 0.0100 0.973 0.0155 +9KG C27 H18 SINGLE n 1.092 0.0100 0.973 0.0155 +9KG C27 H19 SINGLE n 1.092 0.0100 0.973 0.0155 +9KG C28 H20 SINGLE n 1.085 0.0150 0.948 0.0200 +9KG C28 H21 SINGLE n 1.085 0.0150 0.948 0.0200 +9KG C5 H22 SINGLE n 1.085 0.0150 0.944 0.0200 +9KG C8 H23 SINGLE n 1.092 0.0100 0.978 0.0135 +9KG C8 H24 SINGLE n 1.092 0.0100 0.978 0.0135 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -163,111 +230,112 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9KG C8 N1 C9 118.165 1.50 -9KG C8 N1 C12 120.778 1.50 -9KG C9 N1 C12 121.057 1.50 -9KG O2 C2 C1 124.866 1.50 -9KG O2 C2 C3 116.316 2.33 -9KG C1 C2 C3 118.818 1.50 -9KG C9 N2 C10 126.946 1.50 -9KG C9 N2 H1 115.970 1.50 -9KG C10 N2 H1 117.080 1.73 -9KG C27 N3 C17 117.883 1.70 -9KG C27 N3 C25 119.765 3.00 -9KG C17 N3 C25 122.352 2.60 -9KG C3 C4 C5 119.955 1.50 -9KG C3 C4 H2 119.953 1.50 -9KG C5 C4 H2 120.092 1.50 -9KG C1 C6 C5 120.648 1.50 -9KG C1 C6 H3 119.492 1.50 -9KG C5 C6 H3 119.861 1.50 -9KG C8 C7 O2 107.560 1.73 -9KG C8 C7 H4 109.619 1.50 -9KG C8 C7 H5 109.619 1.50 -9KG O2 C7 H4 109.991 1.50 -9KG O2 C7 H5 109.991 1.50 -9KG H4 C7 H5 108.319 1.50 -9KG O3 C9 N1 122.932 1.50 -9KG O3 C9 N2 122.187 1.50 -9KG N1 C9 N2 114.881 1.50 -9KG C2 C1 C6 120.251 1.50 -9KG C2 C1 H6 119.730 1.50 -9KG C6 C1 H6 120.019 1.50 -9KG N2 C10 C11 114.483 1.50 -9KG N2 C10 O4 119.489 1.50 -9KG C11 C10 O4 126.028 1.50 -9KG C12 C11 C10 119.971 1.50 -9KG C12 C11 H7 120.072 1.50 -9KG C10 C11 H7 119.958 1.50 -9KG N1 C12 C11 122.666 1.50 -9KG N1 C12 H8 118.649 1.50 -9KG C11 C12 H8 118.685 1.50 -9KG O1 C13 C18 119.987 3.00 -9KG O1 C13 C14 118.458 1.78 -9KG C18 C13 C14 121.555 1.50 -9KG C13 C14 C24 120.960 1.50 -9KG C13 C14 C15 119.017 1.50 -9KG C24 C14 C15 120.022 1.70 -9KG C14 C15 C16 119.678 1.50 -9KG C14 C15 C19 120.966 1.50 -9KG C16 C15 C19 119.355 1.50 -9KG C17 C16 C15 119.391 1.50 -9KG C17 C16 C22 121.627 1.55 -9KG C15 C16 C22 118.982 1.50 -9KG C18 C17 N3 120.435 1.50 -9KG C18 C17 C16 120.097 1.61 -9KG N3 C17 C16 119.468 2.28 -9KG C13 C18 C17 120.262 1.50 -9KG C13 C18 H9 120.111 1.50 -9KG C17 C18 H9 119.627 1.50 -9KG C15 C19 C20 120.765 1.50 -9KG C15 C19 H10 119.569 1.50 -9KG C20 C19 H10 119.665 1.50 -9KG C19 C20 C21 119.052 1.50 -9KG C19 C20 C23 120.448 1.50 -9KG C21 C20 C23 120.500 1.50 -9KG C22 C21 C20 120.997 1.50 -9KG C22 C21 H11 119.328 1.50 -9KG C20 C21 H11 119.676 1.50 -9KG C16 C22 C21 120.853 1.50 -9KG C16 C22 H12 119.570 1.50 -9KG C21 C22 H12 119.572 1.50 -9KG C20 C23 N4 177.968 1.50 -9KG C14 C24 H13 109.749 1.50 -9KG C14 C24 H14 109.749 1.50 -9KG C14 C24 H15 109.749 1.50 -9KG H13 C24 H14 109.180 1.50 -9KG H13 C24 H15 109.180 1.50 -9KG H14 C24 H15 109.180 1.50 -9KG N3 C25 O5 120.893 1.50 -9KG N3 C25 C26 116.859 1.50 -9KG O5 C25 C26 122.248 1.77 -9KG C25 C26 C28 122.226 1.50 -9KG C25 C26 H16 117.733 2.14 -9KG C28 C26 H16 120.041 1.50 -9KG N3 C27 H17 109.527 1.50 -9KG N3 C27 H18 109.527 1.50 -9KG N3 C27 H19 109.527 1.50 -9KG H17 C27 H18 109.352 1.56 -9KG H17 C27 H19 109.352 1.56 -9KG H18 C27 H19 109.352 1.56 -9KG C26 C28 H20 120.127 1.50 -9KG C26 C28 H21 120.127 1.50 -9KG H20 C28 H21 119.746 2.15 -9KG C2 C3 O1 117.867 2.02 -9KG C2 C3 C4 119.680 1.50 -9KG O1 C3 C4 122.453 2.43 -9KG C6 C5 C4 120.648 1.50 -9KG C6 C5 H22 119.861 1.50 -9KG C4 C5 H22 119.492 1.50 -9KG C7 C8 N1 112.567 1.89 -9KG C7 C8 H23 109.062 1.50 -9KG C7 C8 H24 109.062 1.50 -9KG N1 C8 H23 108.980 1.50 -9KG N1 C8 H24 108.980 1.50 -9KG H23 C8 H24 107.833 1.50 -9KG C3 O1 C13 118.469 2.57 -9KG C7 O2 C2 117.255 1.53 +9KG C8 N1 C9 118.246 1.50 +9KG C8 N1 C12 120.745 1.50 +9KG C9 N1 C12 121.008 1.50 +9KG O2 C2 C1 125.009 2.84 +9KG O2 C2 C3 116.489 1.50 +9KG C1 C2 C3 118.502 1.50 +9KG C9 N2 C10 126.957 1.50 +9KG C9 N2 H1 115.864 2.73 +9KG C10 N2 H1 117.183 3.00 +9KG C27 N3 C17 118.268 2.73 +9KG C27 N3 C25 119.354 3.00 +9KG C17 N3 C25 122.378 3.00 +9KG C3 C4 C5 119.598 1.50 +9KG C3 C4 H2 120.153 1.50 +9KG C5 C4 H2 120.249 1.50 +9KG C1 C6 C5 120.473 1.50 +9KG C1 C6 H3 119.569 1.50 +9KG C5 C6 H3 119.959 1.50 +9KG C8 C7 O2 106.136 1.50 +9KG C8 C7 H4 110.465 1.50 +9KG C8 C7 H5 110.465 1.50 +9KG O2 C7 H4 109.849 1.50 +9KG O2 C7 H5 109.849 1.50 +9KG H4 C7 H5 108.657 1.50 +9KG O3 C9 N1 122.959 1.50 +9KG O3 C9 N2 122.243 1.50 +9KG N1 C9 N2 114.799 1.50 +9KG C2 C1 C6 120.069 1.50 +9KG C2 C1 H6 119.799 1.50 +9KG C6 C1 H6 120.131 1.50 +9KG N2 C10 C11 114.496 1.50 +9KG N2 C10 O4 119.668 1.50 +9KG C11 C10 O4 125.836 1.50 +9KG C12 C11 C10 119.994 1.50 +9KG C12 C11 H7 120.078 1.50 +9KG C10 C11 H7 119.928 1.50 +9KG N1 C12 C11 122.741 1.50 +9KG N1 C12 H8 118.629 1.50 +9KG C11 C12 H8 118.630 1.50 +9KG O1 C13 C18 120.024 3.00 +9KG O1 C13 C14 118.584 3.00 +9KG C18 C13 C14 121.392 1.50 +9KG C13 C14 C24 121.049 1.77 +9KG C13 C14 C15 118.849 1.50 +9KG C24 C14 C15 120.102 2.86 +9KG C14 C15 C16 119.722 1.50 +9KG C14 C15 C19 121.055 1.71 +9KG C16 C15 C19 119.223 1.50 +9KG C17 C16 C15 119.645 1.50 +9KG C17 C16 C22 121.599 2.12 +9KG C15 C16 C22 118.756 1.50 +9KG C18 C17 N3 120.989 1.50 +9KG C18 C17 C16 120.070 2.36 +9KG N3 C17 C16 118.941 1.50 +9KG C13 C18 C17 120.320 1.50 +9KG C13 C18 H9 119.993 1.50 +9KG C17 C18 H9 119.689 1.50 +9KG C15 C19 C20 120.771 1.50 +9KG C15 C19 H10 119.218 1.50 +9KG C20 C19 H10 120.012 1.50 +9KG C19 C20 C21 120.406 1.50 +9KG C19 C20 C23 120.214 1.50 +9KG C21 C20 C23 119.379 1.50 +9KG C22 C21 C20 120.129 1.50 +9KG C22 C21 H11 119.686 1.50 +9KG C20 C21 H11 120.184 1.50 +9KG C16 C22 C21 120.715 1.50 +9KG C16 C22 H12 119.634 1.50 +9KG C21 C22 H12 119.651 1.50 +9KG C20 C23 N4 180.000 3.00 +9KG C14 C24 H13 109.710 1.50 +9KG C14 C24 H14 109.710 1.50 +9KG C14 C24 H15 109.710 1.50 +9KG H13 C24 H14 109.207 2.17 +9KG H13 C24 H15 109.207 2.17 +9KG H14 C24 H15 109.207 2.17 +9KG N3 C25 O5 120.669 3.00 +9KG N3 C25 C26 117.264 1.80 +9KG O5 C25 C26 122.067 3.00 +9KG C25 C26 C28 122.011 1.50 +9KG C25 C26 H16 117.994 3.00 +9KG C28 C26 H16 119.995 1.57 +9KG N3 C27 H17 109.705 1.75 +9KG N3 C27 H18 109.705 1.75 +9KG N3 C27 H19 109.705 1.75 +9KG H17 C27 H18 109.349 2.63 +9KG H17 C27 H19 109.349 2.63 +9KG H18 C27 H19 109.349 2.63 +9KG C26 C28 H20 120.169 1.50 +9KG C26 C28 H21 120.169 1.50 +9KG H20 C28 H21 119.663 3.00 +9KG C2 C3 O1 117.555 3.00 +9KG C2 C3 C4 120.885 1.50 +9KG O1 C3 C4 121.560 3.00 +9KG C6 C5 C4 120.473 1.50 +9KG C6 C5 H22 119.959 1.50 +9KG C4 C5 H22 119.569 1.50 +9KG C7 C8 N1 112.456 2.03 +9KG C7 C8 H23 109.172 1.50 +9KG C7 C8 H24 109.172 1.50 +9KG N1 C8 H23 108.972 1.50 +9KG N1 C8 H24 108.972 1.50 +9KG H23 C8 H24 107.892 1.50 +9KG C3 O1 C13 118.073 3.00 +9KG C7 O2 C2 117.353 2.02 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -278,124 +346,162 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9KG const_78 C11 C12 N1 C8 180.000 10.0 2 -9KG sp2_sp3_2 C9 N1 C8 C7 -90.000 10.0 6 -9KG const_sp2_sp2_4 O3 C9 N1 C8 0.000 5.0 2 -9KG const_15 O4 C10 C11 C12 180.000 10.0 2 -9KG const_17 C10 C11 C12 N1 0.000 10.0 2 -9KG const_88 O1 C13 C14 C24 0.000 10.0 2 -9KG const_23 O1 C13 C18 C17 180.000 10.0 2 -9KG sp2_sp2_5 C18 C13 O1 C3 180.000 5.0 2 -9KG const_39 C24 C14 C15 C16 180.000 10.0 2 -9KG sp2_sp3_13 C13 C14 C24 H13 150.000 10.0 6 -9KG const_33 C14 C15 C16 C17 0.000 10.0 2 -9KG const_91 C14 C15 C19 C20 180.000 10.0 2 -9KG const_30 C15 C16 C17 N3 180.000 10.0 2 -9KG const_43 C17 C16 C22 C21 180.000 10.0 2 -9KG const_27 N3 C17 C18 C13 180.000 10.0 2 -9KG const_54 C15 C19 C20 C23 180.000 10.0 2 -9KG const_84 O2 C2 C3 O1 0.000 10.0 2 -9KG sp2_sp2_1 C1 C2 O2 C7 180.000 5.0 2 -9KG const_58 C6 C1 C2 O2 180.000 10.0 2 -9KG const_51 C23 C20 C21 C22 180.000 10.0 2 -9KG other_tor_1 N4 C23 C20 C19 90.000 10.0 1 -9KG const_45 C20 C21 C22 C16 0.000 10.0 2 -9KG sp2_sp2_15 N3 C25 C26 C28 180.000 5.0 2 -9KG sp2_sp2_19 C25 C26 C28 H20 180.000 5.0 2 -9KG sp2_sp2_3 C2 C3 O1 C13 180.000 5.0 2 -9KG const_11 O4 C10 N2 C9 180.000 10.0 2 -9KG const_sp2_sp2_7 O3 C9 N2 C10 180.000 5.0 2 -9KG sp2_sp2_8 C18 C17 N3 C27 0.000 5.0 2 -9KG sp2_sp2_14 O5 C25 N3 C27 180.000 5.0 2 -9KG sp2_sp3_10 C25 N3 C27 H17 180.000 10.0 6 -9KG const_75 O1 C3 C4 C5 180.000 10.0 2 -9KG const_69 C3 C4 C5 C6 0.000 10.0 2 -9KG const_65 C4 C5 C6 C1 0.000 10.0 2 -9KG const_61 C2 C1 C6 C5 0.000 10.0 2 -9KG sp3_sp3_1 O2 C7 C8 N1 180.000 10.0 3 -9KG sp3_sp3_10 C8 C7 O2 C2 180.000 10.0 3 +9KG const_0 C11 C12 N1 C8 180.000 0.0 1 +9KG sp2_sp3_1 C9 N1 C8 C7 -90.000 20.0 6 +9KG const_1 O3 C9 N1 C8 0.000 0.0 1 +9KG const_2 O4 C10 C11 C12 180.000 0.0 1 +9KG const_3 C10 C11 C12 N1 0.000 0.0 1 +9KG const_4 O1 C13 C14 C24 0.000 0.0 1 +9KG const_5 O1 C13 C18 C17 180.000 0.0 1 +9KG sp2_sp2_1 C18 C13 O1 C3 180.000 5.0 2 +9KG const_6 C24 C14 C15 C16 180.000 0.0 1 +9KG sp2_sp3_2 C13 C14 C24 H13 150.000 20.0 6 +9KG const_7 C14 C15 C16 C17 0.000 0.0 1 +9KG const_8 C14 C15 C19 C20 180.000 0.0 1 +9KG const_9 C15 C16 C17 N3 180.000 0.0 1 +9KG const_10 C17 C16 C22 C21 180.000 0.0 1 +9KG const_11 N3 C17 C18 C13 180.000 0.0 1 +9KG const_12 C15 C19 C20 C23 180.000 0.0 1 +9KG const_13 O2 C2 C3 O1 0.000 0.0 1 +9KG sp2_sp2_2 C1 C2 O2 C7 180.000 5.0 2 +9KG const_14 C6 C1 C2 O2 180.000 0.0 1 +9KG const_15 C23 C20 C21 C22 180.000 0.0 1 +9KG const_16 C20 C21 C22 C16 0.000 0.0 1 +9KG sp2_sp2_3 N3 C25 C26 C28 180.000 5.0 2 +9KG sp2_sp2_4 C25 C26 C28 H20 180.000 5.0 2 +9KG sp2_sp2_5 C2 C3 O1 C13 180.000 5.0 2 +9KG const_17 O4 C10 N2 C9 180.000 0.0 1 +9KG const_18 O3 C9 N2 C10 180.000 0.0 1 +9KG sp2_sp2_6 C18 C17 N3 C27 0.000 5.0 2 +9KG sp2_sp2_7 O5 C25 N3 C27 180.000 5.0 2 +9KG sp2_sp3_3 C25 N3 C27 H17 180.000 20.0 6 +9KG const_19 O1 C3 C4 C5 180.000 0.0 1 +9KG const_20 C3 C4 C5 C6 0.000 0.0 1 +9KG const_21 C4 C5 C6 C1 0.000 0.0 1 +9KG const_22 C2 C1 C6 C5 0.000 0.0 1 +9KG sp3_sp3_1 O2 C7 C8 N1 180.000 10.0 3 +9KG sp2_sp3_4 C8 C7 O2 C2 180.000 20.0 3 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -9KG plan-1 C13 0.020 -9KG plan-1 C14 0.020 -9KG plan-1 C15 0.020 -9KG plan-1 C16 0.020 -9KG plan-1 C17 0.020 -9KG plan-1 C18 0.020 -9KG plan-1 C19 0.020 -9KG plan-1 C20 0.020 -9KG plan-1 C21 0.020 -9KG plan-1 C22 0.020 -9KG plan-1 C23 0.020 -9KG plan-1 C24 0.020 -9KG plan-1 H10 0.020 -9KG plan-1 H11 0.020 -9KG plan-1 H12 0.020 -9KG plan-1 H9 0.020 -9KG plan-1 N3 0.020 -9KG plan-1 O1 0.020 -9KG plan-2 C10 0.020 -9KG plan-2 C11 0.020 -9KG plan-2 C12 0.020 -9KG plan-2 C8 0.020 -9KG plan-2 C9 0.020 -9KG plan-2 H1 0.020 -9KG plan-2 H7 0.020 -9KG plan-2 H8 0.020 -9KG plan-2 N1 0.020 -9KG plan-2 N2 0.020 -9KG plan-2 O3 0.020 -9KG plan-2 O4 0.020 -9KG plan-3 C1 0.020 -9KG plan-3 C2 0.020 -9KG plan-3 C3 0.020 -9KG plan-3 C4 0.020 -9KG plan-3 C5 0.020 -9KG plan-3 C6 0.020 -9KG plan-3 H2 0.020 -9KG plan-3 H22 0.020 -9KG plan-3 H3 0.020 -9KG plan-3 H6 0.020 -9KG plan-3 O1 0.020 -9KG plan-3 O2 0.020 -9KG plan-4 C17 0.020 -9KG plan-4 C25 0.020 -9KG plan-4 C27 0.020 -9KG plan-4 N3 0.020 -9KG plan-5 C25 0.020 -9KG plan-5 C26 0.020 -9KG plan-5 N3 0.020 -9KG plan-5 O5 0.020 -9KG plan-6 C25 0.020 -9KG plan-6 C26 0.020 -9KG plan-6 C28 0.020 -9KG plan-6 H16 0.020 -9KG plan-7 C26 0.020 -9KG plan-7 C28 0.020 -9KG plan-7 H20 0.020 -9KG plan-7 H21 0.020 +9KG plan-1 C10 0.020 +9KG plan-1 C11 0.020 +9KG plan-1 C12 0.020 +9KG plan-1 C8 0.020 +9KG plan-1 C9 0.020 +9KG plan-1 H1 0.020 +9KG plan-1 H7 0.020 +9KG plan-1 H8 0.020 +9KG plan-1 N1 0.020 +9KG plan-1 N2 0.020 +9KG plan-1 O3 0.020 +9KG plan-1 O4 0.020 +9KG plan-2 C13 0.020 +9KG plan-2 C14 0.020 +9KG plan-2 C15 0.020 +9KG plan-2 C16 0.020 +9KG plan-2 C17 0.020 +9KG plan-2 C18 0.020 +9KG plan-2 C19 0.020 +9KG plan-2 C22 0.020 +9KG plan-2 C24 0.020 +9KG plan-2 H9 0.020 +9KG plan-2 N3 0.020 +9KG plan-2 O1 0.020 +9KG plan-3 C14 0.020 +9KG plan-3 C15 0.020 +9KG plan-3 C16 0.020 +9KG plan-3 C17 0.020 +9KG plan-3 C19 0.020 +9KG plan-3 C20 0.020 +9KG plan-3 C21 0.020 +9KG plan-3 C22 0.020 +9KG plan-3 C23 0.020 +9KG plan-3 H10 0.020 +9KG plan-3 H11 0.020 +9KG plan-3 H12 0.020 +9KG plan-4 C1 0.020 +9KG plan-4 C2 0.020 +9KG plan-4 C3 0.020 +9KG plan-4 C4 0.020 +9KG plan-4 C5 0.020 +9KG plan-4 C6 0.020 +9KG plan-4 H2 0.020 +9KG plan-4 H22 0.020 +9KG plan-4 H3 0.020 +9KG plan-4 H6 0.020 +9KG plan-4 O1 0.020 +9KG plan-4 O2 0.020 +9KG plan-5 C17 0.020 +9KG plan-5 C25 0.020 +9KG plan-5 C27 0.020 +9KG plan-5 N3 0.020 +9KG plan-6 C25 0.020 +9KG plan-6 C26 0.020 +9KG plan-6 N3 0.020 +9KG plan-6 O5 0.020 +9KG plan-7 C25 0.020 +9KG plan-7 C26 0.020 +9KG plan-7 C28 0.020 +9KG plan-7 H16 0.020 +9KG plan-8 C26 0.020 +9KG plan-8 C28 0.020 +9KG plan-8 H20 0.020 +9KG plan-8 H21 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9KG ring-1 N1 YES +9KG ring-1 N2 YES +9KG ring-1 C9 YES +9KG ring-1 C10 YES +9KG ring-1 C11 YES +9KG ring-1 C12 YES +9KG ring-2 C13 YES +9KG ring-2 C14 YES +9KG ring-2 C15 YES +9KG ring-2 C16 YES +9KG ring-2 C17 YES +9KG ring-2 C18 YES +9KG ring-3 C15 YES +9KG ring-3 C16 YES +9KG ring-3 C19 YES +9KG ring-3 C20 YES +9KG ring-3 C21 YES +9KG ring-3 C22 YES +9KG ring-4 C2 YES +9KG ring-4 C4 YES +9KG ring-4 C6 YES +9KG ring-4 C1 YES +9KG ring-4 C3 YES +9KG ring-4 C5 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -9KG SMILES ACDLabs 12.01 N1(C=CC(NC1=O)=O)CCOc2c(cccc2)Oc3cc(N(C(\C=C)=O)C)c4c(c3C)cc(cc4)C#N -9KG InChI InChI 1.03 InChI=1S/C28H24N4O5/c1-4-27(34)31(3)22-16-25(18(2)21-15-19(17-29)9-10-20(21)22)37-24-8-6-5-7-23(24)36-14-13-32-12-11-26(33)30-28(32)35/h4-12,15-16H,1,13-14H2,2-3H3,(H,30,33,35) -9KG InChIKey InChI 1.03 OFTCTICPJPOVAI-UHFFFAOYSA-N -9KG SMILES_CANONICAL CACTVS 3.385 CN(C(=O)C=C)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N -9KG SMILES CACTVS 3.385 CN(C(=O)C=C)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N -9KG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)N(C)C(=O)C=C)C#N -9KG SMILES "OpenEye OEToolkits" 2.0.6 Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)N(C)C(=O)C=C)C#N +9KG SMILES ACDLabs 12.01 "N1(C=CC(NC1=O)=O)CCOc2c(cccc2)Oc3cc(N(C(\C=C)=O)C)c4c(c3C)cc(cc4)C#N" +9KG InChI InChI 1.03 "InChI=1S/C28H24N4O5/c1-4-27(34)31(3)22-16-25(18(2)21-15-19(17-29)9-10-20(21)22)37-24-8-6-5-7-23(24)36-14-13-32-12-11-26(33)30-28(32)35/h4-12,15-16H,1,13-14H2,2-3H3,(H,30,33,35)" +9KG InChIKey InChI 1.03 OFTCTICPJPOVAI-UHFFFAOYSA-N +9KG SMILES_CANONICAL CACTVS 3.385 "CN(C(=O)C=C)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N" +9KG SMILES CACTVS 3.385 "CN(C(=O)C=C)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N" +9KG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)N(C)C(=O)C=C)C#N" +9KG SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)N(C)C(=O)C=C)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -9KG acedrg 243 "dictionary generator" -9KG acedrg_database 11 "data source" -9KG rdkit 2017.03.2 "Chemoinformatics tool" -9KG refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9KG acedrg 326 "dictionary generator" +9KG acedrg_database 12 "data source" +9KG rdkit 2023.03.3 "Chemoinformatics tool" +9KG servalcat 0.4.120 'optimization tool' diff --git a/9/9LJ.cif b/9/9LJ.cif index 88ec3b751..397fc929f 100644 --- a/9/9LJ.cif +++ b/9/9LJ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,151 +7,217 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -9LJ 9LJ (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-N-(2-cyanophenyl)-2-cyclohexylacetamide NON-POLYMER 59 36 . -# +9LJ 9LJ "(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-N-(2-cyanophenyl)-2-cyclohexylacetamide" NON-POLYMER 59 36 . + data_comp_9LJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9LJ C4 C CR16 0 10.875 27.170 2.980 -9LJ C7 C CR56 0 11.969 26.315 3.123 -9LJ C8 C CR56 0 11.851 25.159 3.897 -9LJ C10 C CR5 0 13.881 25.329 3.046 -9LJ C13 C CR16 0 15.692 24.007 1.910 -9LJ C15 C CR6 0 17.974 24.676 2.109 -9LJ C17 C CR16 0 16.272 25.943 3.195 -9LJ C20 C CH1 0 13.580 23.440 6.040 -9LJ C21 C C 0 12.523 22.116 4.105 -9LJ C24 C CH2 0 14.226 22.210 6.688 -9LJ C26 C CH2 0 15.159 23.605 8.562 -9LJ C28 C CH2 0 14.367 24.694 6.436 -9LJ C1 C CR6 0 9.694 26.854 3.607 -9LJ C2 C CR6 0 9.578 25.709 4.371 -9LJ C3 C CR16 0 10.647 24.852 4.527 -9LJ N11 N NRD5 0 13.253 26.402 2.604 -9LJ N9 N NT 0 13.089 24.519 3.838 -9LJ C19 C CH1 0 13.462 23.266 4.508 -9LJ C25 C CH2 0 14.380 22.355 8.201 -9LJ C27 C CH2 0 14.522 24.837 7.949 -9LJ O23 O O 0 11.598 21.766 4.837 -9LJ N22 N NH1 0 12.794 21.508 2.930 -9LJ C29 C CR6 0 12.128 20.376 2.391 -9LJ C30 C CR6 0 12.410 19.089 2.912 -9LJ C31 C CR16 0 11.754 17.972 2.393 -9LJ C32 C CR16 0 10.831 18.118 1.379 -9LJ C33 C CR16 0 10.548 19.370 0.870 -9LJ C34 C CR16 0 11.189 20.497 1.371 -9LJ C35 C CSP 0 13.372 18.916 3.969 -9LJ N36 N NSP 0 14.102 18.752 4.842 -9LJ C12 C CR6 0 15.294 25.075 2.713 -9LJ C14 C CR16 0 17.029 23.802 1.612 -9LJ C16 C CR16 0 17.610 25.746 2.899 -9LJ CL18 CL CL 0 19.655 24.423 1.734 -9LJ F6 F F 0 8.411 25.416 4.979 -9LJ F5 F F 0 8.639 27.681 3.467 -9LJ H1 H H 0 10.952 27.952 2.459 -9LJ H2 H H 0 15.050 23.414 1.576 -9LJ H3 H H 0 16.023 26.669 3.731 -9LJ H4 H H 0 12.666 23.533 6.411 -9LJ H5 H H 0 13.682 21.420 6.502 -9LJ H6 H H 0 15.107 22.066 6.289 -9LJ H7 H H 0 16.082 23.519 8.239 -9LJ H8 H H 0 15.187 23.702 9.538 -9LJ H9 H H 0 13.909 25.487 6.093 -9LJ H10 H H 0 15.254 24.659 6.024 -9LJ H11 H H 0 10.566 24.077 5.047 -9LJ H12 H H 0 14.355 23.005 4.184 -9LJ H13 H H 0 14.845 21.567 8.557 -9LJ H14 H H 0 13.490 22.395 8.616 -9LJ H15 H H 0 15.077 25.623 8.147 -9LJ H16 H H 0 13.639 24.981 8.354 -9LJ H17 H H 0 13.436 21.840 2.437 -9LJ H18 H H 0 11.942 17.115 2.734 -9LJ H19 H H 0 10.391 17.358 1.031 -9LJ H20 H H 0 9.916 19.464 0.177 -9LJ H21 H H 0 10.990 21.346 1.019 -9LJ H22 H H 0 17.289 23.077 1.076 -9LJ H23 H H 0 18.261 26.334 3.232 +9LJ C4 C1 C CR16 0 -4.343 1.378 2.895 +9LJ C7 C2 C CR56 0 -3.350 1.139 1.945 +9LJ C8 C3 C CR56 0 -2.313 0.241 2.207 +9LJ C10 C4 C CR5 0 -2.077 1.189 0.184 +9LJ C13 C5 C CR16 0 -2.650 1.600 -2.194 +9LJ C15 C6 C CR6 0 -1.042 2.343 -3.780 +9LJ C17 C7 C CR16 0 -0.397 1.993 -1.518 +9LJ C20 C8 C CH1 0 -0.171 -1.503 -0.327 +9LJ C21 C9 C C 0 0.976 0.219 1.261 +9LJ C24 C10 C CH2 0 -1.510 -2.162 -0.717 +9LJ C26 C11 C CH2 0 -0.306 -4.108 -1.856 +9LJ C28 C12 C CH2 0 0.910 -2.596 -0.191 +9LJ C1 C13 C CR6 0 -4.269 0.714 4.084 +9LJ C2 C14 C CR6 0 -3.228 -0.182 4.344 +9LJ C3 C15 C CR16 0 -2.247 -0.436 3.424 +9LJ N11 N1 N N20 0 -3.205 1.671 0.676 +9LJ N9 N2 N NH0 0 -1.506 0.245 1.046 +9LJ C19 C16 C CH1 0 -0.293 -0.607 0.951 +9LJ C25 C17 C CH2 0 -1.412 -3.063 -1.967 +9LJ C27 C18 C CH2 0 1.034 -3.493 -1.440 +9LJ O23 O1 O O 0 0.970 0.679 2.399 +9LJ N22 N3 N NH1 0 1.996 0.497 0.406 +9LJ C29 C19 C CR6 0 3.324 1.036 0.585 +9LJ C30 C20 C CR6 0 4.086 1.421 -0.544 +9LJ C31 C21 C CR16 0 5.376 1.951 -0.390 +9LJ C32 C22 C CR16 0 5.910 2.108 0.866 +9LJ C33 C23 C CR16 0 5.181 1.744 1.968 +9LJ C34 C24 C CR16 0 3.907 1.223 1.836 +9LJ C35 C25 C CSP 0 3.565 1.273 -1.877 +9LJ N36 N4 N NSP 0 3.157 1.151 -2.938 +9LJ C12 C26 C CR6 0 -1.673 1.530 -1.200 +9LJ C14 C27 C CR16 0 -2.328 1.954 -3.490 +9LJ C16 C28 C CR16 0 -0.070 2.363 -2.809 +9LJ CL18 CL1 CL CL 0 -0.638 2.819 -5.406 +9LJ F6 F1 F F 0 -3.199 -0.812 5.534 +9LJ F5 F2 F F 0 -5.208 0.920 5.027 +9LJ H1 H1 H H 0 -5.039 1.979 2.714 +9LJ H2 H2 H H 0 -3.525 1.311 -2.003 +9LJ H3 H3 H H 0 0.266 2.007 -0.858 +9LJ H4 H4 H H 0 0.082 -0.916 -1.079 +9LJ H5 H5 H H 0 -2.174 -1.465 -0.894 +9LJ H6 H6 H H 0 -1.838 -2.698 0.035 +9LJ H7 H7 H H 0 -0.569 -4.786 -1.195 +9LJ H8 H8 H H 0 -0.200 -4.558 -2.722 +9LJ H9 H9 H H 0 0.704 -3.159 0.584 +9LJ H10 H10 H H 0 1.778 -2.175 -0.027 +9LJ H11 H11 H H 0 -1.553 -1.036 3.614 +9LJ H12 H12 H H 0 -0.348 -1.239 1.704 +9LJ H13 H13 H H 0 -1.245 -2.501 -2.756 +9LJ H14 H14 H H 0 -2.272 -3.520 -2.101 +9LJ H15 H15 H H 0 1.675 -4.215 -1.255 +9LJ H16 H16 H H 0 1.389 -2.961 -2.186 +9LJ H17 H17 H H 0 1.826 0.336 -0.428 +9LJ H18 H18 H H 0 5.879 2.202 -1.148 +9LJ H19 H19 H H 0 6.779 2.466 0.969 +9LJ H20 H20 H H 0 5.551 1.853 2.829 +9LJ H21 H21 H H 0 3.434 0.976 2.610 +9LJ H22 H22 H H 0 -2.984 1.944 -4.161 +9LJ H23 H23 H H 0 0.804 2.631 -3.018 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9LJ C4 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]F)(H){1|F<1>,1|N<3>,2|C<3>} +9LJ C7 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,1|F<1>,1|H<1>,2|C<3>} +9LJ C8 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|F<1>,1|H<1>,2|C<3>} +9LJ C10 C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>} +9LJ C13 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|H<1>,1|N<2>,1|N<3>} +9LJ C15 C[6a](C[6a]C[6a]H)2(Cl){1|C<3>,2|H<1>} +9LJ C17 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|H<1>,1|N<2>,1|N<3>} +9LJ C20 C[6](C[6]C[6]HH)2(CN[5a]CH)(H){1|C<4>,4|H<1>} +9LJ C21 C(CN[5a]C[6]H)(NC[6a]H)(O) +9LJ C24 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>} +9LJ C26 C[6](C[6]C[6]HH)2(H)2{1|C<4>,4|H<1>} +9LJ C28 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>} +9LJ C1 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]F)(F){1|C<3>,1|H<1>,1|N<2>} +9LJ C2 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]F)(F){1|C<3>,1|H<1>,1|N<3>} +9LJ C3 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]F)(H){1|C<4>,1|F<1>,1|N<2>,2|C<3>} +9LJ N11 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,1|H<1>,4|C<3>} +9LJ N9 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6]CH){1|H<1>,4|C<3>} +9LJ C19 C(N[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(CNO)(H) +9LJ C25 C[6](C[6]C[6]HH)2(H)2{2|C<4>,3|H<1>} +9LJ C27 C[6](C[6]C[6]HH)2(H)2{2|C<4>,3|H<1>} +9LJ O23 O(CCN) +9LJ N22 N(C[6a]C[6a]2)(CCO)(H) +9LJ C29 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCH){1|C<3>,2|H<1>} +9LJ C30 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CN){1|C<3>,2|H<1>} +9LJ C31 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +9LJ C32 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +9LJ C33 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +9LJ C34 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +9LJ C35 C(C[6a]C[6a]2)(N) +9LJ N36 N(CC[6a]) +9LJ C12 C[6a](C[5a]N[5a]2)(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>} +9LJ C14 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +9LJ C16 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +9LJ CL18 Cl(C[6a]C[6a]2) +9LJ F6 F(C[6a]C[6a]2) +9LJ F5 F(C[6a]C[6a]2) +9LJ H1 H(C[6a]C[5a,6a]C[6a]) +9LJ H2 H(C[6a]C[6a]2) +9LJ H3 H(C[6a]C[6a]2) +9LJ H4 H(C[6]C[6]2C) +9LJ H5 H(C[6]C[6]2H) +9LJ H6 H(C[6]C[6]2H) +9LJ H7 H(C[6]C[6]2H) +9LJ H8 H(C[6]C[6]2H) +9LJ H9 H(C[6]C[6]2H) +9LJ H10 H(C[6]C[6]2H) +9LJ H11 H(C[6a]C[5a,6a]C[6a]) +9LJ H12 H(CN[5a]C[6]C) +9LJ H13 H(C[6]C[6]2H) +9LJ H14 H(C[6]C[6]2H) +9LJ H15 H(C[6]C[6]2H) +9LJ H16 H(C[6]C[6]2H) +9LJ H17 H(NC[6a]C) +9LJ H18 H(C[6a]C[6a]2) +9LJ H19 H(C[6a]C[6a]2) +9LJ H20 H(C[6a]C[6a]2) +9LJ H21 H(C[6a]C[6a]2) +9LJ H22 H(C[6a]C[6a]2) +9LJ H23 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9LJ C32 C33 DOUBLE y 1.376 0.0124 1.376 0.0124 -9LJ C31 C32 SINGLE y 1.376 0.0100 1.376 0.0100 -9LJ C33 C34 SINGLE y 1.386 0.0100 1.386 0.0100 -9LJ C30 C31 DOUBLE y 1.392 0.0100 1.392 0.0100 -9LJ C13 C14 DOUBLE y 1.381 0.0100 1.381 0.0100 -9LJ C15 C14 SINGLE y 1.376 0.0100 1.376 0.0100 -9LJ C29 C34 DOUBLE y 1.385 0.0135 1.385 0.0135 -9LJ C29 C30 SINGLE y 1.410 0.0100 1.410 0.0100 -9LJ C30 C35 SINGLE n 1.438 0.0100 1.438 0.0100 -9LJ C13 C12 SINGLE y 1.390 0.0100 1.390 0.0100 -9LJ C15 CL18 SINGLE n 1.741 0.0100 1.741 0.0100 -9LJ N22 C29 SINGLE n 1.413 0.0148 1.413 0.0148 -9LJ C7 N11 SINGLE y 1.390 0.0100 1.390 0.0100 -9LJ C10 N11 DOUBLE y 1.319 0.0100 1.319 0.0100 -9LJ C35 N36 TRIPLE n 1.149 0.0200 1.149 0.0200 -9LJ C15 C16 DOUBLE y 1.376 0.0100 1.376 0.0100 -9LJ C4 C7 DOUBLE y 1.393 0.0100 1.393 0.0100 -9LJ C4 C1 SINGLE y 1.369 0.0100 1.369 0.0100 -9LJ C1 F5 SINGLE n 1.348 0.0100 1.348 0.0100 -9LJ C7 C8 SINGLE y 1.397 0.0100 1.397 0.0100 -9LJ C10 C12 SINGLE n 1.472 0.0100 1.472 0.0100 -9LJ C17 C12 DOUBLE y 1.390 0.0100 1.390 0.0100 -9LJ C10 N9 SINGLE y 1.376 0.0100 1.376 0.0100 -9LJ C21 N22 SINGLE n 1.347 0.0100 1.347 0.0100 -9LJ C1 C2 DOUBLE y 1.375 0.0100 1.375 0.0100 -9LJ C17 C16 SINGLE y 1.381 0.0100 1.381 0.0100 -9LJ C8 N9 SINGLE y 1.387 0.0135 1.387 0.0135 -9LJ C8 C3 DOUBLE y 1.390 0.0100 1.390 0.0100 -9LJ N9 C19 SINGLE n 1.462 0.0102 1.462 0.0102 -9LJ C2 C3 SINGLE y 1.374 0.0107 1.374 0.0107 -9LJ C2 F6 SINGLE n 1.348 0.0100 1.348 0.0100 -9LJ C21 C19 SINGLE n 1.531 0.0108 1.531 0.0108 -9LJ C21 O23 DOUBLE n 1.229 0.0107 1.229 0.0107 -9LJ C20 C19 SINGLE n 1.532 0.0150 1.532 0.0150 -9LJ C20 C28 SINGLE n 1.528 0.0100 1.528 0.0100 -9LJ C20 C24 SINGLE n 1.528 0.0100 1.528 0.0100 -9LJ C28 C27 SINGLE n 1.527 0.0100 1.527 0.0100 -9LJ C24 C25 SINGLE n 1.527 0.0100 1.527 0.0100 -9LJ C26 C27 SINGLE n 1.516 0.0136 1.516 0.0136 -9LJ C26 C25 SINGLE n 1.517 0.0112 1.517 0.0112 -9LJ C4 H1 SINGLE n 1.082 0.0130 0.942 0.0173 -9LJ C13 H2 SINGLE n 1.082 0.0130 0.936 0.0125 -9LJ C17 H3 SINGLE n 1.082 0.0130 0.936 0.0125 -9LJ C20 H4 SINGLE n 1.089 0.0100 0.992 0.0136 -9LJ C24 H5 SINGLE n 1.089 0.0100 0.978 0.0143 -9LJ C24 H6 SINGLE n 1.089 0.0100 0.978 0.0143 -9LJ C26 H7 SINGLE n 1.089 0.0100 0.981 0.0138 -9LJ C26 H8 SINGLE n 1.089 0.0100 0.981 0.0138 -9LJ C28 H9 SINGLE n 1.089 0.0100 0.978 0.0143 -9LJ C28 H10 SINGLE n 1.089 0.0100 0.978 0.0143 -9LJ C3 H11 SINGLE n 1.082 0.0130 0.941 0.0170 -9LJ C19 H12 SINGLE n 1.089 0.0100 0.988 0.0164 -9LJ C25 H13 SINGLE n 1.089 0.0100 0.982 0.0142 -9LJ C25 H14 SINGLE n 1.089 0.0100 0.982 0.0142 -9LJ C27 H15 SINGLE n 1.089 0.0100 0.982 0.0142 -9LJ C27 H16 SINGLE n 1.089 0.0100 0.982 0.0142 -9LJ N22 H17 SINGLE n 1.016 0.0100 0.874 0.0200 -9LJ C31 H18 SINGLE n 1.082 0.0130 0.941 0.0168 -9LJ C32 H19 SINGLE n 1.082 0.0130 0.944 0.0150 -9LJ C33 H20 SINGLE n 1.082 0.0130 0.943 0.0172 -9LJ C34 H21 SINGLE n 1.082 0.0130 0.941 0.0138 -9LJ C14 H22 SINGLE n 1.082 0.0130 0.938 0.0140 -9LJ C16 H23 SINGLE n 1.082 0.0130 0.938 0.0140 +9LJ C32 C33 DOUBLE y 1.376 0.0151 1.376 0.0151 +9LJ C31 C32 SINGLE y 1.377 0.0100 1.377 0.0100 +9LJ C33 C34 SINGLE y 1.383 0.0100 1.383 0.0100 +9LJ C30 C31 DOUBLE y 1.403 0.0100 1.403 0.0100 +9LJ C13 C14 DOUBLE y 1.382 0.0100 1.382 0.0100 +9LJ C15 C14 SINGLE y 1.376 0.0103 1.376 0.0103 +9LJ C29 C34 DOUBLE y 1.387 0.0100 1.387 0.0100 +9LJ C29 C30 SINGLE y 1.408 0.0100 1.408 0.0100 +9LJ C30 C35 SINGLE n 1.438 0.0100 1.438 0.0100 +9LJ C13 C12 SINGLE y 1.393 0.0100 1.393 0.0100 +9LJ C15 CL18 SINGLE n 1.741 0.0126 1.741 0.0126 +9LJ N22 C29 SINGLE n 1.409 0.0176 1.409 0.0176 +9LJ C7 N11 SINGLE y 1.389 0.0100 1.389 0.0100 +9LJ C10 N11 DOUBLE y 1.320 0.0100 1.320 0.0100 +9LJ C35 N36 TRIPLE n 1.143 0.0104 1.143 0.0104 +9LJ C15 C16 DOUBLE y 1.376 0.0103 1.376 0.0103 +9LJ C4 C7 DOUBLE y 1.396 0.0114 1.396 0.0114 +9LJ C4 C1 SINGLE y 1.367 0.0100 1.367 0.0100 +9LJ C1 F5 SINGLE n 1.346 0.0100 1.346 0.0100 +9LJ C7 C8 SINGLE y 1.398 0.0100 1.398 0.0100 +9LJ C10 C12 SINGLE n 1.474 0.0100 1.474 0.0100 +9LJ C17 C12 DOUBLE y 1.393 0.0100 1.393 0.0100 +9LJ C10 N9 SINGLE y 1.379 0.0119 1.379 0.0119 +9LJ C21 N22 SINGLE n 1.346 0.0100 1.346 0.0100 +9LJ C1 C2 DOUBLE y 1.400 0.0100 1.400 0.0100 +9LJ C17 C16 SINGLE y 1.382 0.0100 1.382 0.0100 +9LJ C8 N9 SINGLE y 1.390 0.0156 1.390 0.0156 +9LJ C8 C3 DOUBLE y 1.388 0.0100 1.388 0.0100 +9LJ N9 C19 SINGLE n 1.468 0.0100 1.468 0.0100 +9LJ C2 C3 SINGLE y 1.367 0.0100 1.367 0.0100 +9LJ C2 F6 SINGLE n 1.346 0.0100 1.346 0.0100 +9LJ C21 C19 SINGLE n 1.528 0.0100 1.528 0.0100 +9LJ C21 O23 DOUBLE n 1.227 0.0106 1.227 0.0106 +9LJ C20 C19 SINGLE n 1.544 0.0100 1.544 0.0100 +9LJ C20 C28 SINGLE n 1.529 0.0100 1.529 0.0100 +9LJ C20 C24 SINGLE n 1.529 0.0100 1.529 0.0100 +9LJ C28 C27 SINGLE n 1.525 0.0173 1.525 0.0173 +9LJ C24 C25 SINGLE n 1.525 0.0173 1.525 0.0173 +9LJ C26 C27 SINGLE n 1.515 0.0198 1.515 0.0198 +9LJ C26 C25 SINGLE n 1.515 0.0150 1.515 0.0150 +9LJ C4 H1 SINGLE n 1.085 0.0150 0.938 0.0100 +9LJ C13 H2 SINGLE n 1.085 0.0150 0.941 0.0137 +9LJ C17 H3 SINGLE n 1.085 0.0150 0.941 0.0137 +9LJ C20 H4 SINGLE n 1.092 0.0100 0.988 0.0149 +9LJ C24 H5 SINGLE n 1.092 0.0100 0.979 0.0138 +9LJ C24 H6 SINGLE n 1.092 0.0100 0.979 0.0138 +9LJ C26 H7 SINGLE n 1.092 0.0100 0.982 0.0143 +9LJ C26 H8 SINGLE n 1.092 0.0100 0.982 0.0143 +9LJ C28 H9 SINGLE n 1.092 0.0100 0.979 0.0138 +9LJ C28 H10 SINGLE n 1.092 0.0100 0.979 0.0138 +9LJ C3 H11 SINGLE n 1.085 0.0150 0.938 0.0100 +9LJ C19 H12 SINGLE n 1.092 0.0100 0.989 0.0195 +9LJ C25 H13 SINGLE n 1.092 0.0100 0.983 0.0126 +9LJ C25 H14 SINGLE n 1.092 0.0100 0.983 0.0126 +9LJ C27 H15 SINGLE n 1.092 0.0100 0.983 0.0126 +9LJ C27 H16 SINGLE n 1.092 0.0100 0.983 0.0126 +9LJ N22 H17 SINGLE n 1.013 0.0120 0.879 0.0200 +9LJ C31 H18 SINGLE n 1.085 0.0150 0.944 0.0152 +9LJ C32 H19 SINGLE n 1.085 0.0150 0.945 0.0183 +9LJ C33 H20 SINGLE n 1.085 0.0150 0.943 0.0182 +9LJ C34 H21 SINGLE n 1.085 0.0150 0.942 0.0140 +9LJ C14 H22 SINGLE n 1.085 0.0150 0.938 0.0164 +9LJ C16 H23 SINGLE n 1.085 0.0150 0.938 0.0164 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -160,116 +225,117 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9LJ C7 C4 C1 118.604 1.50 -9LJ C7 C4 H1 120.282 1.50 -9LJ C1 C4 H1 121.114 1.50 -9LJ N11 C7 C4 129.982 1.50 -9LJ N11 C7 C8 109.805 1.50 -9LJ C4 C7 C8 120.213 1.50 -9LJ C7 C8 N9 106.423 1.50 -9LJ C7 C8 C3 121.897 1.50 -9LJ N9 C8 C3 131.680 1.50 -9LJ N11 C10 C12 122.734 1.50 -9LJ N11 C10 N9 113.363 1.50 -9LJ C12 C10 N9 123.903 1.50 -9LJ C14 C13 C12 120.891 1.50 -9LJ C14 C13 H2 119.454 1.50 -9LJ C12 C13 H2 119.657 1.50 -9LJ C14 C15 CL18 119.358 1.50 -9LJ C14 C15 C16 121.283 1.50 -9LJ CL18 C15 C16 119.358 1.50 -9LJ C12 C17 C16 120.891 1.50 -9LJ C12 C17 H3 119.657 1.50 -9LJ C16 C17 H3 119.454 1.50 -9LJ C19 C20 C28 111.163 2.25 -9LJ C19 C20 C24 111.163 2.25 -9LJ C19 C20 H4 107.642 1.65 -9LJ C28 C20 C24 109.460 1.50 -9LJ C28 C20 H4 107.583 1.50 -9LJ C24 C20 H4 107.583 1.50 -9LJ N22 C21 C19 115.056 1.97 -9LJ N22 C21 O23 123.788 1.50 -9LJ C19 C21 O23 121.156 1.50 -9LJ C20 C24 C25 112.072 1.50 -9LJ C20 C24 H5 109.162 1.50 -9LJ C20 C24 H6 109.162 1.50 -9LJ C25 C24 H5 109.267 1.50 -9LJ C25 C24 H6 109.267 1.50 -9LJ H5 C24 H6 107.919 1.50 -9LJ C27 C26 C25 111.038 1.50 -9LJ C27 C26 H7 109.386 1.50 -9LJ C27 C26 H8 109.386 1.50 -9LJ C25 C26 H7 109.386 1.50 -9LJ C25 C26 H8 109.386 1.50 -9LJ H7 C26 H8 108.036 1.50 -9LJ C20 C28 C27 112.072 1.50 -9LJ C20 C28 H9 109.162 1.50 -9LJ C20 C28 H10 109.162 1.50 -9LJ C27 C28 H9 109.267 1.50 -9LJ C27 C28 H10 109.267 1.50 -9LJ H9 C28 H10 107.919 1.50 -9LJ C4 C1 F5 119.277 1.50 -9LJ C4 C1 C2 120.141 1.50 -9LJ F5 C1 C2 120.582 1.84 -9LJ C1 C2 C3 120.141 1.50 -9LJ C1 C2 F6 120.582 1.84 -9LJ C3 C2 F6 119.277 1.50 -9LJ C8 C3 C2 119.004 1.50 -9LJ C8 C3 H11 120.216 1.50 -9LJ C2 C3 H11 120.780 1.50 -9LJ C7 N11 C10 105.182 1.50 -9LJ C10 N9 C8 106.123 1.50 -9LJ C10 N9 C19 124.795 3.00 -9LJ C8 N9 C19 124.908 2.72 -9LJ N9 C19 C21 112.849 2.16 -9LJ N9 C19 C20 112.573 1.57 -9LJ N9 C19 H12 109.177 1.50 -9LJ C21 C19 C20 113.355 2.65 -9LJ C21 C19 H12 107.903 1.50 -9LJ C20 C19 H12 109.342 1.50 -9LJ C24 C25 C26 111.360 1.50 -9LJ C24 C25 H13 109.388 1.50 -9LJ C24 C25 H14 109.388 1.50 -9LJ C26 C25 H13 109.386 1.50 -9LJ C26 C25 H14 109.386 1.50 -9LJ H13 C25 H14 108.036 1.50 -9LJ C28 C27 C26 111.360 1.50 -9LJ C28 C27 H15 109.388 1.50 -9LJ C28 C27 H16 109.388 1.50 -9LJ C26 C27 H15 109.386 1.50 -9LJ C26 C27 H16 109.386 1.50 -9LJ H15 C27 H16 108.036 1.50 -9LJ C29 N22 C21 126.804 2.46 -9LJ C29 N22 H17 116.163 2.41 -9LJ C21 N22 H17 117.033 1.95 -9LJ C34 C29 C30 119.257 1.58 -9LJ C34 C29 N22 122.284 1.70 -9LJ C30 C29 N22 118.459 1.50 -9LJ C31 C30 C29 120.123 1.50 -9LJ C31 C30 C35 120.235 1.50 -9LJ C29 C30 C35 119.641 2.08 -9LJ C32 C31 C30 119.911 1.50 -9LJ C32 C31 H18 119.957 1.50 -9LJ C30 C31 H18 120.132 1.50 -9LJ C33 C32 C31 120.104 1.50 -9LJ C33 C32 H19 119.998 1.50 -9LJ C31 C32 H19 119.907 1.50 -9LJ C32 C33 C34 120.438 1.50 -9LJ C32 C33 H20 119.922 1.50 -9LJ C34 C33 H20 119.640 1.50 -9LJ C33 C34 C29 120.165 1.50 -9LJ C33 C34 H21 120.051 1.50 -9LJ C29 C34 H21 119.775 1.50 -9LJ C30 C35 N36 177.968 1.50 -9LJ C13 C12 C10 120.727 2.67 -9LJ C13 C12 C17 118.546 1.50 -9LJ C10 C12 C17 120.727 2.67 -9LJ C13 C14 C15 119.201 1.50 -9LJ C13 C14 H22 120.375 1.50 -9LJ C15 C14 H22 120.415 1.50 -9LJ C15 C16 C17 119.201 1.50 -9LJ C15 C16 H23 120.415 1.50 -9LJ C17 C16 H23 120.375 1.50 +9LJ C7 C4 C1 118.622 1.50 +9LJ C7 C4 H1 120.250 1.50 +9LJ C1 C4 H1 121.128 1.50 +9LJ N11 C7 C4 130.022 3.00 +9LJ N11 C7 C8 109.954 1.50 +9LJ C4 C7 C8 120.024 1.50 +9LJ C7 C8 N9 106.228 1.50 +9LJ C7 C8 C3 121.600 1.50 +9LJ N9 C8 C3 132.171 2.15 +9LJ N11 C10 C12 123.173 1.50 +9LJ N11 C10 N9 111.699 1.50 +9LJ C12 C10 N9 125.129 2.12 +9LJ C14 C13 C12 120.886 1.50 +9LJ C14 C13 H2 119.468 1.50 +9LJ C12 C13 H2 119.646 1.50 +9LJ C14 C15 CL18 119.361 1.50 +9LJ C14 C15 C16 121.279 1.50 +9LJ CL18 C15 C16 119.361 1.50 +9LJ C12 C17 C16 120.886 1.50 +9LJ C12 C17 H3 119.646 1.50 +9LJ C16 C17 H3 119.468 1.50 +9LJ C19 C20 C28 111.120 1.50 +9LJ C19 C20 C24 111.120 1.50 +9LJ C19 C20 H4 107.524 1.50 +9LJ C28 C20 C24 109.566 1.50 +9LJ C28 C20 H4 107.539 2.72 +9LJ C24 C20 H4 107.539 2.72 +9LJ N22 C21 C19 115.021 3.00 +9LJ N22 C21 O23 123.903 1.84 +9LJ C19 C21 O23 121.076 2.12 +9LJ C20 C24 C25 112.157 1.50 +9LJ C20 C24 H5 109.154 1.50 +9LJ C20 C24 H6 109.154 1.50 +9LJ C25 C24 H5 109.268 1.50 +9LJ C25 C24 H6 109.268 1.50 +9LJ H5 C24 H6 107.916 1.50 +9LJ C27 C26 C25 111.147 2.99 +9LJ C27 C26 H7 109.360 1.50 +9LJ C27 C26 H8 109.360 1.50 +9LJ C25 C26 H7 109.360 1.50 +9LJ C25 C26 H8 109.360 1.50 +9LJ H7 C26 H8 108.037 1.50 +9LJ C20 C28 C27 112.157 1.50 +9LJ C20 C28 H9 109.154 1.50 +9LJ C20 C28 H10 109.154 1.50 +9LJ C27 C28 H9 109.268 1.50 +9LJ C27 C28 H10 109.268 1.50 +9LJ H9 C28 H10 107.916 1.50 +9LJ C4 C1 F5 119.613 1.50 +9LJ C4 C1 C2 121.560 1.50 +9LJ F5 C1 C2 118.826 1.50 +9LJ C1 C2 C3 121.560 1.50 +9LJ C1 C2 F6 118.826 1.50 +9LJ C3 C2 F6 119.613 1.50 +9LJ C8 C3 C2 116.633 1.50 +9LJ C8 C3 H11 121.447 1.50 +9LJ C2 C3 H11 121.920 1.50 +9LJ C7 N11 C10 105.287 1.50 +9LJ C10 N9 C8 106.831 1.50 +9LJ C10 N9 C19 127.044 3.00 +9LJ C8 N9 C19 126.125 3.00 +9LJ N9 C19 C21 112.309 1.50 +9LJ N9 C19 C20 112.496 2.47 +9LJ N9 C19 H12 107.130 1.50 +9LJ C21 C19 C20 108.665 1.50 +9LJ C21 C19 H12 107.690 1.95 +9LJ C20 C19 H12 108.141 1.50 +9LJ C24 C25 C26 111.387 2.17 +9LJ C24 C25 H13 109.341 1.50 +9LJ C24 C25 H14 109.341 1.50 +9LJ C26 C25 H13 109.360 1.50 +9LJ C26 C25 H14 109.360 1.50 +9LJ H13 C25 H14 108.037 1.50 +9LJ C28 C27 C26 111.387 2.17 +9LJ C28 C27 H15 109.341 1.50 +9LJ C28 C27 H16 109.341 1.50 +9LJ C26 C27 H15 109.360 1.50 +9LJ C26 C27 H16 109.360 1.50 +9LJ H15 C27 H16 108.037 1.50 +9LJ C29 N22 C21 126.810 3.00 +9LJ C29 N22 H17 116.270 3.00 +9LJ C21 N22 H17 116.920 3.00 +9LJ C34 C29 C30 118.844 2.44 +9LJ C34 C29 N22 121.519 2.60 +9LJ C30 C29 N22 119.637 1.50 +9LJ C31 C30 C29 120.112 2.09 +9LJ C31 C30 C35 119.836 1.50 +9LJ C29 C30 C35 120.052 1.50 +9LJ C32 C31 C30 120.007 1.50 +9LJ C32 C31 H18 119.830 1.50 +9LJ C30 C31 H18 120.163 1.50 +9LJ C33 C32 C31 120.246 1.50 +9LJ C33 C32 H19 119.932 1.50 +9LJ C31 C32 H19 119.822 1.50 +9LJ C32 C33 C34 120.541 1.50 +9LJ C32 C33 H20 119.881 1.50 +9LJ C34 C33 H20 119.578 1.50 +9LJ C33 C34 C29 120.251 1.50 +9LJ C33 C34 H21 120.024 1.50 +9LJ C29 C34 H21 119.725 1.50 +9LJ C30 C35 N36 180.000 3.00 +9LJ C13 C12 C10 120.702 3.00 +9LJ C13 C12 C17 118.595 1.50 +9LJ C10 C12 C17 120.702 3.00 +9LJ C13 C14 C15 119.177 1.50 +9LJ C13 C14 H22 120.387 1.50 +9LJ C15 C14 H22 120.436 1.50 +9LJ C15 C16 C17 119.177 1.50 +9LJ C15 C16 H23 120.436 1.50 +9LJ C17 C16 H23 120.387 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -280,41 +346,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9LJ const_34 C1 C4 C7 N11 180.000 10.0 2 -9LJ const_83 F5 C1 C4 C7 180.000 10.0 2 -9LJ sp3_sp3_28 C24 C25 C26 C27 -60.000 10.0 3 -9LJ sp3_sp3_19 C25 C26 C27 C28 60.000 10.0 3 -9LJ sp3_sp3_10 C26 C27 C28 C20 -60.000 10.0 3 -9LJ const_52 F5 C1 C2 F6 0.000 10.0 2 -9LJ const_47 F6 C2 C3 C8 180.000 10.0 2 -9LJ sp2_sp3_1 C10 N9 C19 C21 150.000 10.0 6 -9LJ const_sp2_sp2_2 C4 C7 N11 C10 180.000 5.0 2 -9LJ const_37 N11 C7 C8 N9 0.000 10.0 2 -9LJ sp2_sp2_1 C34 C29 N22 C21 180.000 5.0 2 -9LJ const_76 N22 C29 C30 C35 0.000 10.0 2 -9LJ const_55 N22 C29 C34 C33 180.000 10.0 2 -9LJ const_71 C35 C30 C31 C32 180.000 10.0 2 -9LJ other_tor_1 N36 C35 C30 C31 90.000 10.0 1 -9LJ const_65 C30 C31 C32 C33 0.000 10.0 2 -9LJ const_61 C31 C32 C33 C34 0.000 10.0 2 -9LJ const_57 C32 C33 C34 C29 0.000 10.0 2 -9LJ const_41 C2 C3 C8 C7 0.000 10.0 2 -9LJ const_10 C7 C8 N9 C19 180.000 10.0 2 -9LJ const_sp2_sp2_4 C12 C10 N11 C7 180.000 5.0 2 -9LJ const_sp2_sp2_6 N11 C10 N9 C19 180.000 5.0 2 -9LJ sp2_sp2_7 N11 C10 C12 C13 0.000 5.0 2 -9LJ const_79 C10 C12 C13 C14 180.000 10.0 2 -9LJ const_13 C12 C13 C14 C15 0.000 10.0 2 -9LJ const_18 C13 C14 C15 CL18 180.000 10.0 2 -9LJ const_23 CL18 C15 C16 C17 180.000 10.0 2 -9LJ const_29 C13 C12 C17 C16 0.000 10.0 2 -9LJ const_25 C15 C16 C17 C12 0.000 10.0 2 -9LJ sp3_sp3_7 C19 C20 C28 C27 180.000 10.0 3 -9LJ sp3_sp3_50 C21 C19 C20 C28 180.000 10.0 3 -9LJ sp3_sp3_58 C19 C20 C24 C25 60.000 10.0 3 -9LJ sp2_sp3_7 N22 C21 C19 N9 0.000 10.0 6 -9LJ sp2_sp2_9 C19 C21 N22 C29 180.000 5.0 2 -9LJ sp3_sp3_37 C20 C24 C25 C26 60.000 10.0 3 +9LJ const_0 C1 C4 C7 N11 180.000 0.0 1 +9LJ const_1 F5 C1 C4 C7 180.000 0.0 1 +9LJ sp3_sp3_1 C24 C25 C26 C27 -60.000 10.0 3 +9LJ sp3_sp3_2 C25 C26 C27 C28 60.000 10.0 3 +9LJ sp3_sp3_3 C26 C27 C28 C20 -60.000 10.0 3 +9LJ const_2 F5 C1 C2 F6 0.000 0.0 1 +9LJ const_3 F6 C2 C3 C8 180.000 0.0 1 +9LJ sp2_sp3_1 C10 N9 C19 C21 150.000 20.0 6 +9LJ const_4 C4 C7 N11 C10 180.000 0.0 1 +9LJ const_5 N11 C7 C8 N9 0.000 0.0 1 +9LJ sp2_sp2_1 C34 C29 N22 C21 180.000 5.0 2 +9LJ const_6 N22 C29 C30 C35 0.000 0.0 1 +9LJ const_7 N22 C29 C34 C33 180.000 0.0 1 +9LJ const_8 C35 C30 C31 C32 180.000 0.0 1 +9LJ const_9 C30 C31 C32 C33 0.000 0.0 1 +9LJ const_10 C31 C32 C33 C34 0.000 0.0 1 +9LJ const_11 C32 C33 C34 C29 0.000 0.0 1 +9LJ const_12 C2 C3 C8 C7 0.000 0.0 1 +9LJ const_13 C7 C8 N9 C19 180.000 0.0 1 +9LJ const_14 C12 C10 N11 C7 180.000 0.0 1 +9LJ const_15 N11 C10 N9 C19 180.000 0.0 1 +9LJ sp2_sp2_2 N11 C10 C12 C13 0.000 5.0 2 +9LJ const_16 C10 C12 C13 C14 180.000 0.0 1 +9LJ const_17 C12 C13 C14 C15 0.000 0.0 1 +9LJ const_18 C13 C14 C15 CL18 180.000 0.0 1 +9LJ const_19 CL18 C15 C16 C17 180.000 0.0 1 +9LJ const_20 C13 C12 C17 C16 0.000 0.0 1 +9LJ const_21 C15 C16 C17 C12 0.000 0.0 1 +9LJ sp3_sp3_4 C19 C20 C28 C27 180.000 10.0 3 +9LJ sp3_sp3_5 C21 C19 C20 C28 180.000 10.0 3 +9LJ sp3_sp3_6 C19 C20 C24 C25 60.000 10.0 3 +9LJ sp2_sp3_2 N22 C21 C19 N9 0.000 20.0 6 +9LJ sp2_sp2_3 C19 C21 N22 C29 180.000 5.0 2 +9LJ sp3_sp3_7 C20 C24 C25 C26 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -323,79 +389,123 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -9LJ chir_1 C20 C19 C28 C24 both -9LJ chir_2 C19 N9 C21 C20 positive +9LJ chir_1 C19 N9 C21 C20 positive +9LJ chir_2 C20 C19 C28 C24 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -9LJ plan-1 C1 0.020 -9LJ plan-1 C10 0.020 -9LJ plan-1 C12 0.020 -9LJ plan-1 C19 0.020 -9LJ plan-1 C2 0.020 -9LJ plan-1 C3 0.020 -9LJ plan-1 C4 0.020 -9LJ plan-1 C7 0.020 -9LJ plan-1 C8 0.020 -9LJ plan-1 F5 0.020 -9LJ plan-1 F6 0.020 -9LJ plan-1 H1 0.020 -9LJ plan-1 H11 0.020 -9LJ plan-1 N11 0.020 -9LJ plan-1 N9 0.020 -9LJ plan-2 C29 0.020 -9LJ plan-2 C30 0.020 -9LJ plan-2 C31 0.020 -9LJ plan-2 C32 0.020 -9LJ plan-2 C33 0.020 -9LJ plan-2 C34 0.020 -9LJ plan-2 C35 0.020 -9LJ plan-2 H18 0.020 -9LJ plan-2 H19 0.020 -9LJ plan-2 H20 0.020 -9LJ plan-2 H21 0.020 -9LJ plan-2 N22 0.020 -9LJ plan-3 C10 0.020 -9LJ plan-3 C12 0.020 -9LJ plan-3 C13 0.020 -9LJ plan-3 C14 0.020 -9LJ plan-3 C15 0.020 -9LJ plan-3 C16 0.020 -9LJ plan-3 C17 0.020 -9LJ plan-3 CL18 0.020 -9LJ plan-3 H2 0.020 -9LJ plan-3 H22 0.020 -9LJ plan-3 H23 0.020 -9LJ plan-3 H3 0.020 -9LJ plan-4 C19 0.020 -9LJ plan-4 C21 0.020 -9LJ plan-4 N22 0.020 -9LJ plan-4 O23 0.020 -9LJ plan-5 C21 0.020 -9LJ plan-5 C29 0.020 -9LJ plan-5 H17 0.020 -9LJ plan-5 N22 0.020 +9LJ plan-1 C1 0.020 +9LJ plan-1 C2 0.020 +9LJ plan-1 C3 0.020 +9LJ plan-1 C4 0.020 +9LJ plan-1 C7 0.020 +9LJ plan-1 C8 0.020 +9LJ plan-1 F5 0.020 +9LJ plan-1 F6 0.020 +9LJ plan-1 H1 0.020 +9LJ plan-1 H11 0.020 +9LJ plan-1 N11 0.020 +9LJ plan-1 N9 0.020 +9LJ plan-2 C10 0.020 +9LJ plan-2 C12 0.020 +9LJ plan-2 C19 0.020 +9LJ plan-2 C3 0.020 +9LJ plan-2 C4 0.020 +9LJ plan-2 C7 0.020 +9LJ plan-2 C8 0.020 +9LJ plan-2 N11 0.020 +9LJ plan-2 N9 0.020 +9LJ plan-3 C29 0.020 +9LJ plan-3 C30 0.020 +9LJ plan-3 C31 0.020 +9LJ plan-3 C32 0.020 +9LJ plan-3 C33 0.020 +9LJ plan-3 C34 0.020 +9LJ plan-3 C35 0.020 +9LJ plan-3 H18 0.020 +9LJ plan-3 H19 0.020 +9LJ plan-3 H20 0.020 +9LJ plan-3 H21 0.020 +9LJ plan-3 N22 0.020 +9LJ plan-4 C10 0.020 +9LJ plan-4 C12 0.020 +9LJ plan-4 C13 0.020 +9LJ plan-4 C14 0.020 +9LJ plan-4 C15 0.020 +9LJ plan-4 C16 0.020 +9LJ plan-4 C17 0.020 +9LJ plan-4 CL18 0.020 +9LJ plan-4 H2 0.020 +9LJ plan-4 H22 0.020 +9LJ plan-4 H23 0.020 +9LJ plan-4 H3 0.020 +9LJ plan-5 C19 0.020 +9LJ plan-5 C21 0.020 +9LJ plan-5 N22 0.020 +9LJ plan-5 O23 0.020 +9LJ plan-6 C21 0.020 +9LJ plan-6 C29 0.020 +9LJ plan-6 H17 0.020 +9LJ plan-6 N22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9LJ ring-1 C4 YES +9LJ ring-1 C7 YES +9LJ ring-1 C8 YES +9LJ ring-1 C1 YES +9LJ ring-1 C2 YES +9LJ ring-1 C3 YES +9LJ ring-2 C20 NO +9LJ ring-2 C24 NO +9LJ ring-2 C26 NO +9LJ ring-2 C28 NO +9LJ ring-2 C25 NO +9LJ ring-2 C27 NO +9LJ ring-3 C7 YES +9LJ ring-3 C8 YES +9LJ ring-3 C10 YES +9LJ ring-3 N11 YES +9LJ ring-3 N9 YES +9LJ ring-4 C29 YES +9LJ ring-4 C30 YES +9LJ ring-4 C31 YES +9LJ ring-4 C32 YES +9LJ ring-4 C33 YES +9LJ ring-4 C34 YES +9LJ ring-5 C13 YES +9LJ ring-5 C15 YES +9LJ ring-5 C17 YES +9LJ ring-5 C12 YES +9LJ ring-5 C14 YES +9LJ ring-5 C16 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -9LJ SMILES ACDLabs 12.01 c5c1c(n(c(n1)c2ccc(cc2)Cl)C(C3CCCCC3)C(=O)Nc4c(C#N)cccc4)cc(c5F)F -9LJ InChI InChI 1.03 InChI=1S/C28H23ClF2N4O/c29-20-12-10-18(11-13-20)27-33-24-14-21(30)22(31)15-25(24)35(27)26(17-6-2-1-3-7-17)28(36)34-23-9-5-4-8-19(23)16-32/h4-5,8-15,17,26H,1-3,6-7H2,(H,34,36)/t26-/m0/s1 -9LJ InChIKey InChI 1.03 KQOKFDLIIQSPMA-SANMLTNESA-N -9LJ SMILES_CANONICAL CACTVS 3.385 Fc1cc2nc(n([C@@H](C3CCCCC3)C(=O)Nc4ccccc4C#N)c2cc1F)c5ccc(Cl)cc5 -9LJ SMILES CACTVS 3.385 Fc1cc2nc(n([CH](C3CCCCC3)C(=O)Nc4ccccc4C#N)c2cc1F)c5ccc(Cl)cc5 -9LJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1ccc(c(c1)C#N)NC(=O)[C@H](C2CCCCC2)n3c4cc(c(cc4nc3c5ccc(cc5)Cl)F)F -9LJ SMILES "OpenEye OEToolkits" 2.0.6 c1ccc(c(c1)C#N)NC(=O)C(C2CCCCC2)n3c4cc(c(cc4nc3c5ccc(cc5)Cl)F)F +9LJ SMILES ACDLabs 12.01 "c5c1c(n(c(n1)c2ccc(cc2)Cl)C(C3CCCCC3)C(=O)Nc4c(C#N)cccc4)cc(c5F)F" +9LJ InChI InChI 1.03 "InChI=1S/C28H23ClF2N4O/c29-20-12-10-18(11-13-20)27-33-24-14-21(30)22(31)15-25(24)35(27)26(17-6-2-1-3-7-17)28(36)34-23-9-5-4-8-19(23)16-32/h4-5,8-15,17,26H,1-3,6-7H2,(H,34,36)/t26-/m0/s1" +9LJ InChIKey InChI 1.03 KQOKFDLIIQSPMA-SANMLTNESA-N +9LJ SMILES_CANONICAL CACTVS 3.385 "Fc1cc2nc(n([C@@H](C3CCCCC3)C(=O)Nc4ccccc4C#N)c2cc1F)c5ccc(Cl)cc5" +9LJ SMILES CACTVS 3.385 "Fc1cc2nc(n([CH](C3CCCCC3)C(=O)Nc4ccccc4C#N)c2cc1F)c5ccc(Cl)cc5" +9LJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C#N)NC(=O)[C@H](C2CCCCC2)n3c4cc(c(cc4nc3c5ccc(cc5)Cl)F)F" +9LJ SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C#N)NC(=O)C(C2CCCCC2)n3c4cc(c(cc4nc3c5ccc(cc5)Cl)F)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -9LJ acedrg 243 "dictionary generator" -9LJ acedrg_database 11 "data source" -9LJ rdkit 2017.03.2 "Chemoinformatics tool" -9LJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9LJ acedrg 326 "dictionary generator" +9LJ acedrg_database 12 "data source" +9LJ rdkit 2023.03.3 "Chemoinformatics tool" +9LJ servalcat 0.4.120 'optimization tool' diff --git a/9/9N2.cif b/9/9N2.cif index 0db5bc6b1..80a4e3d86 100644 --- a/9/9N2.cif +++ b/9/9N2.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,93 +7,131 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -9N2 9N2 2-(4-fluoranyl-3-oxidanyl-phenyl)carbonylquinoline-7-carbonitrile NON-POLYMER 31 22 . -# +9N2 9N2 "2-(4-fluoranyl-3-oxidanyl-phenyl)carbonylquinoline-7-carbonitrile" NON-POLYMER 31 22 . + data_comp_9N2 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9N2 F F F 0 -39.409 11.379 -9.953 -9N2 C12 C CR6 0 -38.847 12.300 -10.760 -9N2 C11 C CR16 0 -38.725 13.595 -10.328 -9N2 C10 C CR16 0 -38.145 14.530 -11.160 -9N2 C13 C CR6 0 -38.403 11.906 -12.018 -9N2 O1 O OH1 0 -38.538 10.601 -12.427 -9N2 C14 C CR16 0 -37.827 12.843 -12.849 -9N2 C9 C CR6 0 -37.693 14.175 -12.431 -9N2 C8 C C 0 -37.063 15.173 -13.344 -9N2 O O O 0 -36.083 14.865 -14.010 -9N2 C7 C CR6 0 -37.604 16.579 -13.499 -9N2 C6 C CR16 0 -36.733 17.636 -13.889 -9N2 C5 C CR16 0 -37.229 18.897 -14.029 -9N2 N1 N NRD6 0 -38.896 16.770 -13.269 -9N2 C15 C CR66 0 -39.411 18.035 -13.400 -9N2 C4 C CR66 0 -38.599 19.133 -13.785 -9N2 C3 C CR16 0 -39.188 20.413 -13.908 -9N2 C2 C CR16 0 -40.525 20.581 -13.657 -9N2 C16 C CR16 0 -40.788 18.236 -13.148 -9N2 C1 C CR6 0 -41.338 19.499 -13.276 -9N2 C C CSP 0 -42.740 19.704 -13.019 -9N2 N N NSP 0 -43.849 19.878 -12.775 -9N2 H1 H H 0 -39.030 13.834 -9.478 -9N2 H2 H H 0 -38.062 15.420 -10.867 -9N2 H3 H H 0 -38.365 9.958 -11.881 -9N2 H4 H H 0 -37.523 12.586 -13.705 -9N2 H5 H H 0 -35.820 17.465 -14.049 -9N2 H6 H H 0 -36.665 19.609 -14.286 -9N2 H7 H H 0 -38.669 21.142 -14.158 -9N2 H8 H H 0 -40.905 21.441 -13.743 -9N2 H9 H H 0 -41.331 17.506 -12.892 +9N2 F F1 F F 0 -39.337 11.215 -10.019 +9N2 C12 C1 C CR6 0 -38.808 12.189 -10.794 +9N2 C11 C2 C CR16 0 -39.032 13.498 -10.473 +9N2 C10 C3 C CR16 0 -38.487 14.486 -11.259 +9N2 C13 C4 C CR6 0 -38.048 11.828 -11.899 +9N2 O1 O1 O OH1 0 -37.812 10.526 -12.239 +9N2 C14 C5 C CR16 0 -37.496 12.828 -12.685 +9N2 C9 C6 C CR6 0 -37.749 14.178 -12.404 +9N2 C8 C7 C C 0 -37.104 15.218 -13.272 +9N2 O O2 O O 0 -36.096 14.919 -13.899 +9N2 C7 C8 C CR6 0 -37.646 16.613 -13.451 +9N2 C6 C9 C CR16 0 -36.803 17.600 -14.013 +9N2 C5 C10 C CR16 0 -37.286 18.858 -14.201 +9N2 N1 N1 N N20 0 -38.922 16.831 -13.168 +9N2 C15 C11 C CR66 0 -39.417 18.092 -13.354 +9N2 C4 C12 C CR66 0 -38.625 19.137 -13.874 +9N2 C3 C13 C CR16 0 -39.198 20.419 -14.049 +9N2 C2 C14 C CR16 0 -40.502 20.640 -13.713 +9N2 C16 C15 C CR16 0 -40.764 18.339 -13.016 +9N2 C1 C16 C CR6 0 -41.296 19.600 -13.195 +9N2 C C17 C CSP 0 -42.672 19.856 -12.849 +9N2 N N2 N NSP 0 -43.762 20.060 -12.574 +9N2 H1 H1 H H 0 -39.546 13.713 -9.724 +9N2 H2 H2 H H 0 -38.646 15.384 -11.034 +9N2 H3 H3 H H 0 -38.193 9.980 -11.695 +9N2 H4 H4 H H 0 -36.991 12.591 -13.445 +9N2 H5 H5 H H 0 -35.905 17.405 -14.217 +9N2 H6 H6 H H 0 -36.732 19.536 -14.550 +9N2 H7 H7 H H 0 -38.677 21.125 -14.393 +9N2 H8 H8 H H 0 -40.872 21.500 -13.833 +9N2 H9 H9 H H 0 -41.295 17.648 -12.670 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9N2 F F(C[6a]C[6a]2) +9N2 C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(F){1|C<3>,2|H<1>} +9N2 C11 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|O<2>,2|C<3>} +9N2 C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|H<1>} +9N2 C13 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(OH){1|H<1>,2|C<3>} +9N2 O1 O(C[6a]C[6a]2)(H) +9N2 C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|F<1>,1|H<1>} +9N2 C9 C[6a](C[6a]C[6a]H)2(CC[6a]O){1|C<3>,1|H<1>,1|O<2>} +9N2 C8 C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(O) +9N2 O O(CC[6a]2) +9N2 C7 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CC[6a]O){1|H<1>,2|C<3>} +9N2 C6 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C)(H){2|C<3>} +9N2 C5 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +9N2 N1 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C){2|H<1>,3|C<3>} +9N2 C15 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|C<2>,2|H<1>,3|C<3>} +9N2 C4 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} +9N2 C3 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<2>,2|C<3>} +9N2 C2 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +9N2 C16 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(H){1|H<1>,3|C<3>} +9N2 C1 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CN){1|C<3>,1|H<1>,1|N<2>} +9N2 C C(C[6a]C[6a]2)(N) +9N2 N N(CC[6a]) +9N2 H1 H(C[6a]C[6a]2) +9N2 H2 H(C[6a]C[6a]2) +9N2 H3 H(OC[6a]) +9N2 H4 H(C[6a]C[6a]2) +9N2 H5 H(C[6a]C[6a]2) +9N2 H6 H(C[6a]C[6a,6a]C[6a]) +9N2 H7 H(C[6a]C[6a,6a]C[6a]) +9N2 H8 H(C[6a]C[6a]2) +9N2 H9 H(C[6a]C[6a,6a]C[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9N2 C8 O DOUBLE n 1.223 0.0104 1.223 0.0104 -9N2 C N TRIPLE n 1.149 0.0200 1.149 0.0200 -9N2 C3 C2 SINGLE y 1.366 0.0125 1.366 0.0125 -9N2 C2 C1 DOUBLE y 1.399 0.0124 1.399 0.0124 -9N2 C8 C7 SINGLE n 1.510 0.0100 1.510 0.0100 -9N2 C9 C8 SINGLE n 1.489 0.0100 1.489 0.0100 -9N2 C4 C3 DOUBLE y 1.412 0.0100 1.412 0.0100 -9N2 C1 C SINGLE n 1.440 0.0102 1.440 0.0102 -9N2 C6 C5 DOUBLE y 1.359 0.0100 1.359 0.0100 -9N2 C5 C4 SINGLE y 1.410 0.0100 1.410 0.0100 -9N2 C16 C1 SINGLE y 1.378 0.0100 1.378 0.0100 -9N2 C7 C6 SINGLE y 1.396 0.0200 1.396 0.0200 -9N2 C15 C4 SINGLE y 1.416 0.0100 1.416 0.0100 -9N2 C7 N1 DOUBLE y 1.319 0.0100 1.319 0.0100 -9N2 C15 C16 DOUBLE y 1.411 0.0101 1.411 0.0101 -9N2 N1 C15 SINGLE y 1.369 0.0100 1.369 0.0100 -9N2 C14 C9 DOUBLE y 1.398 0.0100 1.398 0.0100 -9N2 C13 C14 SINGLE y 1.375 0.0100 1.375 0.0100 -9N2 C10 C9 SINGLE y 1.391 0.0100 1.391 0.0100 -9N2 C13 O1 SINGLE n 1.374 0.0155 1.374 0.0155 -9N2 C12 C13 DOUBLE y 1.388 0.0100 1.388 0.0100 -9N2 C11 C10 DOUBLE y 1.375 0.0100 1.375 0.0100 -9N2 C12 C11 SINGLE y 1.367 0.0100 1.367 0.0100 -9N2 F C12 SINGLE n 1.347 0.0163 1.347 0.0163 -9N2 C11 H1 SINGLE n 1.082 0.0130 0.935 0.0118 -9N2 C10 H2 SINGLE n 1.082 0.0130 0.941 0.0168 -9N2 O1 H3 SINGLE n 0.966 0.0059 0.861 0.0200 -9N2 C14 H4 SINGLE n 1.082 0.0130 0.944 0.0127 -9N2 C6 H5 SINGLE n 1.082 0.0130 0.942 0.0177 -9N2 C5 H6 SINGLE n 1.082 0.0130 0.944 0.0190 -9N2 C3 H7 SINGLE n 1.082 0.0130 0.930 0.0100 -9N2 C2 H8 SINGLE n 1.082 0.0130 0.945 0.0184 -9N2 C16 H9 SINGLE n 1.082 0.0130 0.945 0.0200 +9N2 C8 O DOUBLE n 1.221 0.0100 1.221 0.0100 +9N2 C N TRIPLE n 1.143 0.0104 1.143 0.0104 +9N2 C3 C2 SINGLE y 1.364 0.0100 1.364 0.0100 +9N2 C2 C1 DOUBLE y 1.405 0.0142 1.405 0.0142 +9N2 C8 C7 SINGLE n 1.497 0.0100 1.497 0.0100 +9N2 C9 C8 SINGLE n 1.488 0.0105 1.488 0.0105 +9N2 C4 C3 DOUBLE y 1.416 0.0100 1.416 0.0100 +9N2 C1 C SINGLE n 1.442 0.0100 1.442 0.0100 +9N2 C6 C5 DOUBLE y 1.360 0.0100 1.360 0.0100 +9N2 C5 C4 SINGLE y 1.409 0.0100 1.409 0.0100 +9N2 C16 C1 SINGLE y 1.378 0.0112 1.378 0.0112 +9N2 C7 C6 SINGLE y 1.408 0.0100 1.408 0.0100 +9N2 C15 C4 SINGLE y 1.415 0.0100 1.415 0.0100 +9N2 C7 N1 DOUBLE y 1.321 0.0100 1.321 0.0100 +9N2 C15 C16 DOUBLE y 1.410 0.0109 1.410 0.0109 +9N2 N1 C15 SINGLE y 1.368 0.0100 1.368 0.0100 +9N2 C14 C9 DOUBLE y 1.398 0.0100 1.398 0.0100 +9N2 C13 C14 SINGLE y 1.387 0.0100 1.387 0.0100 +9N2 C10 C9 SINGLE y 1.391 0.0100 1.391 0.0100 +9N2 C13 O1 SINGLE n 1.364 0.0133 1.364 0.0133 +9N2 C12 C13 DOUBLE y 1.389 0.0107 1.389 0.0107 +9N2 C11 C10 DOUBLE y 1.375 0.0100 1.375 0.0100 +9N2 C12 C11 SINGLE y 1.368 0.0100 1.368 0.0100 +9N2 F C12 SINGLE n 1.352 0.0100 1.352 0.0100 +9N2 C11 H1 SINGLE n 1.085 0.0150 0.934 0.0147 +9N2 C10 H2 SINGLE n 1.085 0.0150 0.942 0.0169 +9N2 O1 H3 SINGLE n 0.966 0.0059 0.858 0.0200 +9N2 C14 H4 SINGLE n 1.085 0.0150 0.943 0.0126 +9N2 C6 H5 SINGLE n 1.085 0.0150 0.942 0.0173 +9N2 C5 H6 SINGLE n 1.085 0.0150 0.943 0.0174 +9N2 C3 H7 SINGLE n 1.085 0.0150 0.943 0.0105 +9N2 C2 H8 SINGLE n 1.085 0.0150 0.944 0.0182 +9N2 C16 H9 SINGLE n 1.085 0.0150 0.938 0.0104 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -102,57 +139,58 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9N2 C13 C12 C11 121.835 1.50 -9N2 C13 C12 F 118.645 1.50 -9N2 C11 C12 F 119.521 1.50 -9N2 C10 C11 C12 119.065 1.50 -9N2 C10 C11 H1 120.906 1.50 -9N2 C12 C11 H1 120.029 1.50 -9N2 C9 C10 C11 120.693 1.50 -9N2 C9 C10 H2 119.756 1.50 -9N2 C11 C10 H2 119.551 1.50 -9N2 C14 C13 O1 120.401 3.00 -9N2 C14 C13 C12 119.199 1.50 -9N2 O1 C13 C12 120.401 3.00 -9N2 C13 O1 H3 120.000 3.00 -9N2 C9 C14 C13 120.145 1.50 -9N2 C9 C14 H4 119.927 1.50 -9N2 C13 C14 H4 119.929 1.50 -9N2 C8 C9 C14 120.325 2.12 -9N2 C8 C9 C10 120.611 2.58 -9N2 C14 C9 C10 119.064 1.50 -9N2 O C8 C7 117.739 1.50 -9N2 O C8 C9 121.236 1.68 -9N2 C7 C8 C9 121.025 2.00 -9N2 C8 C7 C6 119.855 2.30 -9N2 C8 C7 N1 117.600 1.74 -9N2 C6 C7 N1 122.545 1.50 -9N2 C5 C6 C7 119.069 1.50 -9N2 C5 C6 H5 120.602 1.50 -9N2 C7 C6 H5 120.329 1.50 -9N2 C6 C5 C4 119.547 1.50 -9N2 C6 C5 H6 120.451 1.50 -9N2 C4 C5 H6 120.002 1.50 -9N2 C7 N1 C15 118.004 1.50 -9N2 C4 C15 C16 119.822 1.50 -9N2 C4 C15 N1 122.050 1.50 -9N2 C16 C15 N1 118.129 1.50 -9N2 C3 C4 C5 121.776 1.50 -9N2 C3 C4 C15 119.438 1.50 -9N2 C5 C4 C15 118.785 1.50 -9N2 C2 C3 C4 120.586 1.50 -9N2 C2 C3 H7 119.602 1.50 -9N2 C4 C3 H7 119.813 1.50 -9N2 C3 C2 C1 121.249 1.50 -9N2 C3 C2 H8 119.201 1.50 -9N2 C1 C2 H8 119.549 1.50 -9N2 C1 C16 C15 119.600 1.50 -9N2 C1 C16 H9 120.348 1.50 -9N2 C15 C16 H9 120.051 1.50 -9N2 C2 C1 C 120.374 1.50 -9N2 C2 C1 C16 119.305 1.50 -9N2 C C1 C16 120.321 1.50 -9N2 N C C1 177.968 1.50 +9N2 C13 C12 C11 121.866 2.06 +9N2 C13 C12 F 118.783 1.50 +9N2 C11 C12 F 119.351 1.50 +9N2 C10 C11 C12 118.958 1.50 +9N2 C10 C11 H1 120.937 1.50 +9N2 C12 C11 H1 120.114 1.50 +9N2 C9 C10 C11 120.592 1.50 +9N2 C9 C10 H2 119.826 1.50 +9N2 C11 C10 H2 119.583 1.50 +9N2 C14 C13 O1 119.789 3.00 +9N2 C14 C13 C12 119.074 1.50 +9N2 O1 C13 C12 121.137 3.00 +9N2 C13 O1 H3 109.451 3.00 +9N2 C9 C14 C13 120.025 1.50 +9N2 C9 C14 H4 120.010 1.50 +9N2 C13 C14 H4 119.965 1.50 +9N2 C8 C9 C14 120.115 3.00 +9N2 C8 C9 C10 120.410 3.00 +9N2 C14 C9 C10 119.475 1.50 +9N2 O C8 C7 118.214 1.50 +9N2 O C8 C9 120.462 2.00 +9N2 C7 C8 C9 121.324 1.50 +9N2 C8 C7 C6 118.396 1.50 +9N2 C8 C7 N1 117.904 1.50 +9N2 C6 C7 N1 123.700 1.50 +9N2 C5 C6 C7 118.673 1.50 +9N2 C5 C6 H5 120.670 1.50 +9N2 C7 C6 H5 120.657 1.50 +9N2 C6 C5 C4 119.601 1.50 +9N2 C6 C5 H6 120.384 1.50 +9N2 C4 C5 H6 120.016 1.50 +9N2 C7 N1 C15 117.043 1.50 +9N2 C4 C15 C16 119.894 1.50 +9N2 C4 C15 N1 122.149 1.50 +9N2 C16 C15 N1 117.957 1.50 +9N2 C3 C4 C5 121.706 1.50 +9N2 C3 C4 C15 119.459 1.50 +9N2 C5 C4 C15 118.835 1.50 +9N2 C2 C3 C4 120.648 1.50 +9N2 C2 C3 H7 119.551 1.50 +9N2 C4 C3 H7 119.801 1.50 +9N2 C3 C2 C1 120.519 1.50 +9N2 C3 C2 H8 119.492 1.50 +9N2 C1 C2 H8 119.989 1.50 +9N2 C1 C16 C15 119.653 1.50 +9N2 C1 C16 H9 120.275 1.50 +9N2 C15 C16 H9 120.072 1.50 +9N2 C2 C1 C 119.795 1.50 +9N2 C2 C1 C16 119.827 1.50 +9N2 C C1 C16 120.378 2.79 +9N2 N C C1 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -163,83 +201,115 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9N2 const_42 C5 C6 C7 C8 180.000 10.0 2 -9N2 const_56 C8 C7 N1 C15 180.000 10.0 2 -9N2 const_45 C4 C5 C6 C7 0.000 10.0 2 -9N2 const_51 C3 C4 C5 C6 180.000 10.0 2 -9N2 const_53 C4 C15 N1 C7 0.000 10.0 2 -9N2 const_21 C16 C15 C4 C3 0.000 10.0 2 -9N2 const_57 C4 C15 C16 C1 0.000 10.0 2 -9N2 const_26 C2 C3 C4 C5 180.000 10.0 2 -9N2 const_29 C1 C2 C3 C4 0.000 10.0 2 -9N2 const_35 C C1 C2 C3 180.000 10.0 2 -9N2 const_39 C C1 C16 C15 180.000 10.0 2 -9N2 other_tor_1 N C C1 C2 90.000 10.0 1 -9N2 const_62 C10 C11 C12 F 180.000 10.0 2 -9N2 const_sp2_sp2_4 F C12 C13 O1 0.000 5.0 2 -9N2 const_17 C9 C10 C11 C12 0.000 10.0 2 -9N2 const_14 C11 C10 C9 C8 180.000 10.0 2 -9N2 sp2_sp2_9 C14 C13 O1 H3 180.000 5.0 2 -9N2 const_sp2_sp2_7 O1 C13 C14 C9 180.000 5.0 2 -9N2 const_10 C13 C14 C9 C8 180.000 10.0 2 -9N2 sp2_sp2_7 O C8 C9 C14 0.000 5.0 2 -9N2 sp2_sp2_2 C6 C7 C8 O 0.000 5.0 2 +9N2 const_0 C5 C6 C7 C8 180.000 0.0 1 +9N2 const_1 C8 C7 N1 C15 180.000 0.0 1 +9N2 const_2 C4 C5 C6 C7 0.000 0.0 1 +9N2 const_3 C3 C4 C5 C6 180.000 0.0 1 +9N2 const_4 C4 C15 N1 C7 0.000 0.0 1 +9N2 const_5 C16 C15 C4 C3 0.000 0.0 1 +9N2 const_6 C4 C15 C16 C1 0.000 0.0 1 +9N2 const_7 C2 C3 C4 C5 180.000 0.0 1 +9N2 const_8 C1 C2 C3 C4 0.000 0.0 1 +9N2 const_9 C C1 C2 C3 180.000 0.0 1 +9N2 const_10 C C1 C16 C15 180.000 0.0 1 +9N2 const_11 C10 C11 C12 F 180.000 0.0 1 +9N2 const_12 F C12 C13 O1 0.000 0.0 1 +9N2 const_13 C9 C10 C11 C12 0.000 0.0 1 +9N2 const_14 C11 C10 C9 C8 180.000 0.0 1 +9N2 sp2_sp2_1 C14 C13 O1 H3 180.000 5.0 2 +9N2 const_15 O1 C13 C14 C9 180.000 0.0 1 +9N2 const_16 C13 C14 C9 C8 180.000 0.0 1 +9N2 sp2_sp2_2 O C8 C9 C14 0.000 5.0 2 +9N2 sp2_sp2_3 C6 C7 C8 O 0.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -9N2 plan-1 C 0.020 -9N2 plan-1 C1 0.020 -9N2 plan-1 C15 0.020 -9N2 plan-1 C16 0.020 -9N2 plan-1 C2 0.020 -9N2 plan-1 C3 0.020 -9N2 plan-1 C4 0.020 -9N2 plan-1 C5 0.020 -9N2 plan-1 C6 0.020 -9N2 plan-1 C7 0.020 -9N2 plan-1 C8 0.020 -9N2 plan-1 H5 0.020 -9N2 plan-1 H6 0.020 -9N2 plan-1 H7 0.020 -9N2 plan-1 H8 0.020 -9N2 plan-1 H9 0.020 -9N2 plan-1 N1 0.020 -9N2 plan-2 C10 0.020 -9N2 plan-2 C11 0.020 -9N2 plan-2 C12 0.020 -9N2 plan-2 C13 0.020 -9N2 plan-2 C14 0.020 -9N2 plan-2 C8 0.020 -9N2 plan-2 C9 0.020 -9N2 plan-2 F 0.020 -9N2 plan-2 H1 0.020 -9N2 plan-2 H2 0.020 -9N2 plan-2 H4 0.020 -9N2 plan-2 O1 0.020 -9N2 plan-3 C7 0.020 -9N2 plan-3 C8 0.020 -9N2 plan-3 C9 0.020 -9N2 plan-3 O 0.020 +9N2 plan-1 C15 0.020 +9N2 plan-1 C16 0.020 +9N2 plan-1 C3 0.020 +9N2 plan-1 C4 0.020 +9N2 plan-1 C5 0.020 +9N2 plan-1 C6 0.020 +9N2 plan-1 C7 0.020 +9N2 plan-1 C8 0.020 +9N2 plan-1 H5 0.020 +9N2 plan-1 H6 0.020 +9N2 plan-1 N1 0.020 +9N2 plan-2 C 0.020 +9N2 plan-2 C1 0.020 +9N2 plan-2 C15 0.020 +9N2 plan-2 C16 0.020 +9N2 plan-2 C2 0.020 +9N2 plan-2 C3 0.020 +9N2 plan-2 C4 0.020 +9N2 plan-2 C5 0.020 +9N2 plan-2 H7 0.020 +9N2 plan-2 H8 0.020 +9N2 plan-2 H9 0.020 +9N2 plan-2 N1 0.020 +9N2 plan-3 C10 0.020 +9N2 plan-3 C11 0.020 +9N2 plan-3 C12 0.020 +9N2 plan-3 C13 0.020 +9N2 plan-3 C14 0.020 +9N2 plan-3 C8 0.020 +9N2 plan-3 C9 0.020 +9N2 plan-3 F 0.020 +9N2 plan-3 H1 0.020 +9N2 plan-3 H2 0.020 +9N2 plan-3 H4 0.020 +9N2 plan-3 O1 0.020 +9N2 plan-4 C7 0.020 +9N2 plan-4 C8 0.020 +9N2 plan-4 C9 0.020 +9N2 plan-4 O 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9N2 ring-1 C7 YES +9N2 ring-1 C6 YES +9N2 ring-1 C5 YES +9N2 ring-1 N1 YES +9N2 ring-1 C15 YES +9N2 ring-1 C4 YES +9N2 ring-2 C15 YES +9N2 ring-2 C4 YES +9N2 ring-2 C3 YES +9N2 ring-2 C2 YES +9N2 ring-2 C16 YES +9N2 ring-2 C1 YES +9N2 ring-3 C12 YES +9N2 ring-3 C11 YES +9N2 ring-3 C10 YES +9N2 ring-3 C13 YES +9N2 ring-3 C14 YES +9N2 ring-3 C9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -9N2 InChI InChI 1.03 InChI=1S/C17H9FN2O2/c18-13-5-3-12(8-16(13)21)17(22)14-6-4-11-2-1-10(9-19)7-15(11)20-14/h1-8,21H -9N2 InChIKey InChI 1.03 LDOZUOMHDNDABQ-UHFFFAOYSA-N -9N2 SMILES_CANONICAL CACTVS 3.385 Oc1cc(ccc1F)C(=O)c2ccc3ccc(cc3n2)C#N -9N2 SMILES CACTVS 3.385 Oc1cc(ccc1F)C(=O)c2ccc3ccc(cc3n2)C#N -9N2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc(cc2c1ccc(n2)C(=O)c3ccc(c(c3)O)F)C#N -9N2 SMILES "OpenEye OEToolkits" 2.0.6 c1cc(cc2c1ccc(n2)C(=O)c3ccc(c(c3)O)F)C#N +9N2 InChI InChI 1.03 "InChI=1S/C17H9FN2O2/c18-13-5-3-12(8-16(13)21)17(22)14-6-4-11-2-1-10(9-19)7-15(11)20-14/h1-8,21H" +9N2 InChIKey InChI 1.03 LDOZUOMHDNDABQ-UHFFFAOYSA-N +9N2 SMILES_CANONICAL CACTVS 3.385 "Oc1cc(ccc1F)C(=O)c2ccc3ccc(cc3n2)C#N" +9N2 SMILES CACTVS 3.385 "Oc1cc(ccc1F)C(=O)c2ccc3ccc(cc3n2)C#N" +9N2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc2c1ccc(n2)C(=O)c3ccc(c(c3)O)F)C#N" +9N2 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc2c1ccc(n2)C(=O)c3ccc(c(c3)O)F)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -9N2 acedrg 243 "dictionary generator" -9N2 acedrg_database 11 "data source" -9N2 rdkit 2017.03.2 "Chemoinformatics tool" -9N2 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9N2 acedrg 326 "dictionary generator" +9N2 acedrg_database 12 "data source" +9N2 rdkit 2023.03.3 "Chemoinformatics tool" +9N2 servalcat 0.4.120 'optimization tool' diff --git a/9/9N5.cif b/9/9N5.cif index 49dcd4544..6eec52059 100644 --- a/9/9N5.cif +++ b/9/9N5.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,124 +7,178 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -9N5 9N5 (2~{R})-2-(3-ethynylquinolin-6-yl)oxy-2-methoxy-~{N}-[(1~{E})-1-methoxyimino-2-methyl-propan-2-yl]ethanamide NON-POLYMER 47 26 . -# +9N5 9N5 "(2~{R})-2-(3-ethynylquinolin-6-yl)oxy-2-methoxy-~{N}-[(1~{E})-1-methoxyimino-2-methyl-propan-2-yl]ethanamide" NON-POLYMER 47 26 . + data_comp_9N5 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9N5 CAA C CR16 0 17.074 63.765 34.896 -9N5 CAB C CR6 0 17.868 62.988 34.084 -9N5 CAC C CR16 0 18.418 61.752 34.624 -9N5 CAE C CR66 0 17.388 62.136 36.669 -9N5 CAF C CR66 0 16.813 63.355 36.217 -9N5 CAG C CR16 0 17.129 61.721 37.994 -9N5 CAH C CR16 0 16.349 62.467 38.820 -9N5 CAI C CR6 0 15.773 63.680 38.372 -9N5 CAJ C CR16 0 16.002 64.126 37.092 -9N5 CAK C CSP 0 18.157 63.375 32.727 -9N5 CAL C CSP 0 18.366 63.663 31.605 -9N5 CAN C CH1 0 14.194 65.451 38.999 -9N5 CAO C C 0 13.533 65.952 40.272 -9N5 CAQ C CH3 0 12.760 66.217 37.200 -9N5 CAT C CT 0 13.971 66.946 42.533 -9N5 CAU C C1 0 15.228 67.309 43.330 -9N5 CAX C CH3 0 18.108 66.058 44.749 -9N5 CAY C CH3 0 13.193 65.898 43.333 -9N5 CAZ C CH3 0 13.141 68.218 42.349 -9N5 NAD N NRD6 0 18.182 61.353 35.864 -9N5 NAS N NH1 0 14.374 66.404 41.222 -9N5 NAV N N 0 16.102 66.460 43.675 -9N5 OAM O O2 0 15.013 64.314 39.341 -9N5 OAP O O2 0 13.204 65.133 38.012 -9N5 OAR O O 0 12.307 65.926 40.385 -9N5 OAW O O2 0 17.146 67.061 44.403 -9N5 HAA H H 0 16.706 64.572 34.569 -9N5 HAC H H 0 18.960 61.218 34.074 -9N5 HAG H H 0 17.504 60.911 38.309 -9N5 HAH H H 0 16.186 62.172 39.707 -9N5 HAJ H H 0 15.620 64.937 36.787 -9N5 HAL H H 0 18.511 63.874 30.700 -9N5 HAN H H 0 14.770 66.158 38.655 -9N5 HAQ H H 0 12.060 65.907 36.603 -9N5 HAR H H 0 13.505 66.554 36.676 -9N5 HAS H H 0 12.414 66.926 37.765 -9N5 HAU H H 0 15.347 68.210 43.566 -9N5 HAX H H 0 18.468 65.660 43.940 -9N5 HAY H H 0 17.682 65.371 45.286 -9N5 HAZ H H 0 18.828 66.464 45.257 -9N5 HA1 H H 0 13.213 66.127 44.279 -9N5 HA2 H H 0 13.599 65.024 43.204 -9N5 HA0 H H 0 12.269 65.872 43.030 -9N5 HA3 H H 0 12.260 67.991 42.005 -9N5 HA4 H H 0 13.590 68.810 41.721 -9N5 HA5 H H 0 13.043 68.670 43.206 -9N5 HA6 H H 0 15.231 66.377 41.045 +9N5 CAA C1 C CR16 0 17.242 63.226 35.001 +9N5 CAB C2 C CR6 0 17.809 62.374 34.086 +9N5 CAC C3 C CR16 0 17.637 60.952 34.308 +9N5 CAE C4 C CR66 0 16.423 61.304 36.216 +9N5 CAF C5 C CR66 0 16.538 62.707 36.082 +9N5 CAG C6 C CR16 0 15.709 60.787 37.312 +9N5 CAH C7 C CR16 0 15.141 61.616 38.225 +9N5 CAI C8 C CR6 0 15.250 63.018 38.100 +9N5 CAJ C9 C CR16 0 15.941 63.560 37.043 +9N5 CAK C10 C CSP 0 18.549 62.855 32.946 +9N5 CAL C11 C CSP 0 19.151 63.250 32.017 +9N5 CAN C12 C CH1 0 14.540 65.110 39.300 +9N5 CAO C13 C C 0 13.857 65.465 40.614 +9N5 CAQ C14 C CH3 0 14.194 66.970 37.659 +9N5 CAT C15 C CT 0 13.906 66.943 42.687 +9N5 CAU C16 C C1 0 14.943 67.923 43.284 +9N5 CAX C17 C CH3 0 18.383 68.511 43.608 +9N5 CAY C18 C CH3 0 13.708 65.874 43.775 +9N5 CAZ C19 C CH3 0 12.612 67.733 42.431 +9N5 NAD N1 N N20 0 16.982 60.435 35.313 +9N5 NAS N2 N NH1 0 14.435 66.388 41.425 +9N5 NAV N3 N N20 0 16.242 67.767 43.148 +9N5 OAM O1 O O 0 14.607 63.673 39.126 +9N5 OAP O2 O O2 0 13.799 65.716 38.225 +9N5 OAR O3 O O 0 12.790 64.883 40.859 +9N5 OAW O4 O O 0 16.986 68.774 43.777 +9N5 HAA HAA H H 0 17.326 64.161 34.900 +9N5 HAC HAC H H 0 18.021 60.357 33.688 +9N5 HAG HAG H H 0 15.624 59.851 37.413 +9N5 HAH HAH H H 0 14.664 61.249 38.957 +9N5 HAJ HAJ H H 0 16.021 64.498 36.948 +9N5 HAL HAL H H 0 19.634 63.567 31.272 +9N5 HAN HAN H H 0 15.451 65.462 39.310 +9N5 HAQ HAQ H H 0 13.577 67.212 36.953 +9N5 HAR HAR H H 0 15.086 66.896 37.289 +9N5 HAS HAS H H 0 14.178 67.657 38.343 +9N5 HAU HAU H H 0 14.621 68.660 43.786 +9N5 HAX HAX H H 0 18.606 67.661 44.022 +9N5 HAY HAY H H 0 18.898 69.219 44.028 +9N5 HAZ HAZ H H 0 18.595 68.476 42.661 +9N5 HA1 HA1 H H 0 13.411 66.292 44.605 +9N5 HA2 HA2 H H 0 14.549 65.408 43.933 +9N5 HA0 HA0 H H 0 13.037 65.230 43.485 +9N5 HA3 HA3 H H 0 11.926 67.135 42.082 +9N5 HA4 HA4 H H 0 12.784 68.436 41.778 +9N5 HA5 HA5 H H 0 12.297 68.137 43.261 +9N5 HA6 HA6 H H 0 15.212 66.701 41.186 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9N5 CAA C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|H<1>} +9N5 CAB C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(CC){2|C<3>} +9N5 CAC C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +9N5 CAE C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){2|C<3>,4|H<1>} +9N5 CAF C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{1|C<2>,1|H<1>,1|O<2>,2|C<3>} +9N5 CAG C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>} +9N5 CAH C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +9N5 CAI C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(OC){1|H<1>,2|C<3>} +9N5 CAJ C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(H){1|N<2>,2|C<3>,2|H<1>} +9N5 CAK C(C[6a]C[6a]2)(CH) +9N5 CAL C(CC[6a])(H) +9N5 CAN C(OC[6a])(CNO)(OC)(H) +9N5 CAO C(CHOO)(NCH)(O) +9N5 CAQ C(OC)(H)3 +9N5 CAT C(CH3)2(CHN)(NCH) +9N5 CAU C(CCCN)(NO)(H) +9N5 CAX C(ON)(H)3 +9N5 CAY C(CCCN)(H)3 +9N5 CAZ C(CCCN)(H)3 +9N5 NAD N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>} +9N5 NAS N(CC3)(CCO)(H) +9N5 NAV N(CCH)(OC) +9N5 OAM O(C[6a]C[6a]2)(CCHO) +9N5 OAP O(CCHO)(CH3) +9N5 OAR O(CCN) +9N5 OAW O(CH3)(NC) +9N5 HAA H(C[6a]C[6a,6a]C[6a]) +9N5 HAC H(C[6a]C[6a]N[6a]) +9N5 HAG H(C[6a]C[6a,6a]C[6a]) +9N5 HAH H(C[6a]C[6a]2) +9N5 HAJ H(C[6a]C[6a,6a]C[6a]) +9N5 HAL H(CC) +9N5 HAN H(CCOO) +9N5 HAQ H(CHHO) +9N5 HAR H(CHHO) +9N5 HAS H(CHHO) +9N5 HAU H(CCN) +9N5 HAX H(CHHO) +9N5 HAY H(CHHO) +9N5 HAZ H(CHHO) +9N5 HA1 H(CCHH) +9N5 HA2 H(CCHH) +9N5 HA0 H(CCHH) +9N5 HA3 H(CCHH) +9N5 HA4 H(CCHH) +9N5 HA5 H(CCHH) +9N5 HA6 H(NCC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9N5 CAK CAL TRIPLE n 1.177 0.0147 1.177 0.0147 -9N5 CAB CAK SINGLE n 1.441 0.0118 1.441 0.0118 -9N5 CAB CAC SINGLE y 1.447 0.0174 1.447 0.0174 -9N5 CAA CAB DOUBLE y 1.375 0.0100 1.375 0.0100 -9N5 CAC NAD DOUBLE y 1.318 0.0100 1.318 0.0100 -9N5 CAA CAF SINGLE y 1.406 0.0100 1.406 0.0100 -9N5 CAE NAD SINGLE y 1.370 0.0100 1.370 0.0100 -9N5 CAE CAF DOUBLE y 1.416 0.0100 1.416 0.0100 -9N5 CAF CAJ SINGLE y 1.417 0.0100 1.417 0.0100 -9N5 CAE CAG SINGLE y 1.410 0.0100 1.410 0.0100 -9N5 CAI CAJ DOUBLE y 1.367 0.0100 1.367 0.0100 -9N5 CAG CAH DOUBLE y 1.356 0.0100 1.356 0.0100 -9N5 CAQ OAP SINGLE n 1.423 0.0140 1.423 0.0140 -9N5 CAN OAP SINGLE n 1.425 0.0200 1.425 0.0200 -9N5 CAH CAI SINGLE y 1.410 0.0112 1.410 0.0112 -9N5 CAI OAM SINGLE n 1.371 0.0156 1.371 0.0156 -9N5 CAN OAM SINGLE n 1.434 0.0185 1.434 0.0185 -9N5 CAN CAO SINGLE n 1.509 0.0200 1.509 0.0200 -9N5 CAO OAR DOUBLE n 1.229 0.0102 1.229 0.0102 -9N5 CAO NAS SINGLE n 1.340 0.0100 1.340 0.0100 -9N5 CAT NAS SINGLE n 1.467 0.0100 1.467 0.0100 -9N5 CAT CAZ SINGLE n 1.528 0.0100 1.528 0.0100 -9N5 CAT CAY SINGLE n 1.528 0.0100 1.528 0.0100 -9N5 CAT CAU SINGLE n 1.528 0.0123 1.528 0.0123 -9N5 CAU NAV DOUBLE n 1.264 0.0100 1.264 0.0100 -9N5 NAV OAW SINGLE n 1.405 0.0130 1.405 0.0130 -9N5 CAX OAW SINGLE n 1.431 0.0100 1.431 0.0100 -9N5 CAA HAA SINGLE n 1.082 0.0130 0.945 0.0200 -9N5 CAC HAC SINGLE n 1.082 0.0130 0.939 0.0101 -9N5 CAG HAG SINGLE n 1.082 0.0130 0.946 0.0200 -9N5 CAH HAH SINGLE n 1.082 0.0130 0.948 0.0200 -9N5 CAJ HAJ SINGLE n 1.082 0.0130 0.948 0.0200 -9N5 CAL HAL SINGLE n 1.048 0.0100 0.940 0.0200 -9N5 CAN HAN SINGLE n 1.089 0.0100 0.974 0.0160 -9N5 CAQ HAQ SINGLE n 1.089 0.0100 0.971 0.0146 -9N5 CAQ HAR SINGLE n 1.089 0.0100 0.971 0.0146 -9N5 CAQ HAS SINGLE n 1.089 0.0100 0.971 0.0146 -9N5 CAU HAU SINGLE n 1.082 0.0130 0.938 0.0120 -9N5 CAX HAX SINGLE n 1.089 0.0100 0.970 0.0177 -9N5 CAX HAY SINGLE n 1.089 0.0100 0.970 0.0177 -9N5 CAX HAZ SINGLE n 1.089 0.0100 0.970 0.0177 -9N5 CAY HA1 SINGLE n 1.089 0.0100 0.973 0.0141 -9N5 CAY HA2 SINGLE n 1.089 0.0100 0.973 0.0141 -9N5 CAY HA0 SINGLE n 1.089 0.0100 0.973 0.0141 -9N5 CAZ HA3 SINGLE n 1.089 0.0100 0.973 0.0141 -9N5 CAZ HA4 SINGLE n 1.089 0.0100 0.973 0.0141 -9N5 CAZ HA5 SINGLE n 1.089 0.0100 0.973 0.0141 -9N5 NAS HA6 SINGLE n 1.016 0.0100 0.873 0.0200 +9N5 CAK CAL TRIPLE n 1.175 0.0200 1.175 0.0200 +9N5 CAB CAK SINGLE n 1.442 0.0152 1.442 0.0152 +9N5 CAB CAC SINGLE y 1.453 0.0200 1.453 0.0200 +9N5 CAA CAB DOUBLE y 1.374 0.0100 1.374 0.0100 +9N5 CAC NAD DOUBLE y 1.306 0.0100 1.306 0.0100 +9N5 CAA CAF SINGLE y 1.391 0.0200 1.391 0.0200 +9N5 CAE NAD SINGLE y 1.371 0.0100 1.371 0.0100 +9N5 CAE CAF DOUBLE y 1.415 0.0100 1.415 0.0100 +9N5 CAF CAJ SINGLE y 1.417 0.0100 1.417 0.0100 +9N5 CAE CAG SINGLE y 1.408 0.0100 1.408 0.0100 +9N5 CAI CAJ DOUBLE y 1.368 0.0100 1.368 0.0100 +9N5 CAG CAH DOUBLE y 1.357 0.0100 1.357 0.0100 +9N5 CAQ OAP SINGLE n 1.424 0.0136 1.424 0.0136 +9N5 CAN OAP SINGLE n 1.424 0.0200 1.424 0.0200 +9N5 CAH CAI SINGLE y 1.409 0.0121 1.409 0.0121 +9N5 CAI OAM SINGLE n 1.369 0.0101 1.369 0.0101 +9N5 CAN OAM SINGLE n 1.434 0.0200 1.434 0.0200 +9N5 CAN CAO SINGLE n 1.509 0.0200 1.509 0.0200 +9N5 CAO OAR DOUBLE n 1.235 0.0159 1.235 0.0159 +9N5 CAO NAS SINGLE n 1.342 0.0110 1.342 0.0110 +9N5 CAT NAS SINGLE n 1.465 0.0100 1.465 0.0100 +9N5 CAT CAZ SINGLE n 1.529 0.0110 1.529 0.0110 +9N5 CAT CAY SINGLE n 1.529 0.0110 1.529 0.0110 +9N5 CAT CAU SINGLE n 1.534 0.0127 1.534 0.0127 +9N5 CAU NAV DOUBLE n 1.307 0.0200 1.307 0.0200 +9N5 NAV OAW SINGLE n 1.399 0.0139 1.399 0.0139 +9N5 CAX OAW SINGLE n 1.431 0.0100 1.431 0.0100 +9N5 CAA HAA SINGLE n 1.085 0.0150 0.945 0.0200 +9N5 CAC HAC SINGLE n 1.085 0.0150 0.941 0.0114 +9N5 CAG HAG SINGLE n 1.085 0.0150 0.946 0.0200 +9N5 CAH HAH SINGLE n 1.085 0.0150 0.947 0.0200 +9N5 CAJ HAJ SINGLE n 1.085 0.0150 0.947 0.0200 +9N5 CAL HAL SINGLE n 1.044 0.0220 0.943 0.0200 +9N5 CAN HAN SINGLE n 1.092 0.0100 0.975 0.0166 +9N5 CAQ HAQ SINGLE n 1.092 0.0100 0.968 0.0164 +9N5 CAQ HAR SINGLE n 1.092 0.0100 0.968 0.0164 +9N5 CAQ HAS SINGLE n 1.092 0.0100 0.968 0.0164 +9N5 CAU HAU SINGLE n 1.085 0.0150 0.944 0.0200 +9N5 CAX HAX SINGLE n 1.092 0.0100 0.971 0.0162 +9N5 CAX HAY SINGLE n 1.092 0.0100 0.971 0.0162 +9N5 CAX HAZ SINGLE n 1.092 0.0100 0.971 0.0162 +9N5 CAY HA1 SINGLE n 1.092 0.0100 0.974 0.0130 +9N5 CAY HA2 SINGLE n 1.092 0.0100 0.974 0.0130 +9N5 CAY HA0 SINGLE n 1.092 0.0100 0.974 0.0130 +9N5 CAZ HA3 SINGLE n 1.092 0.0100 0.974 0.0130 +9N5 CAZ HA4 SINGLE n 1.092 0.0100 0.974 0.0130 +9N5 CAZ HA5 SINGLE n 1.092 0.0100 0.974 0.0130 +9N5 NAS HA6 SINGLE n 1.013 0.0120 0.867 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -133,85 +186,86 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9N5 CAB CAA CAF 120.494 1.50 -9N5 CAB CAA HAA 119.788 1.50 -9N5 CAF CAA HAA 119.718 1.50 -9N5 CAK CAB CAC 119.600 1.50 -9N5 CAK CAB CAA 120.763 1.50 -9N5 CAC CAB CAA 119.637 2.06 -9N5 CAB CAC NAD 122.151 1.50 -9N5 CAB CAC HAC 119.021 1.50 -9N5 NAD CAC HAC 118.828 1.50 -9N5 NAD CAE CAF 121.870 1.50 -9N5 NAD CAE CAG 119.070 1.50 -9N5 CAF CAE CAG 119.060 1.50 -9N5 CAA CAF CAE 118.614 1.50 -9N5 CAA CAF CAJ 121.355 1.50 -9N5 CAE CAF CAJ 120.031 1.50 -9N5 CAE CAG CAH 120.893 1.50 -9N5 CAE CAG HAG 119.459 1.50 -9N5 CAH CAG HAG 119.648 1.50 -9N5 CAG CAH CAI 120.221 1.50 -9N5 CAG CAH HAH 120.035 1.50 -9N5 CAI CAH HAH 119.744 1.50 -9N5 CAJ CAI CAH 120.504 1.50 -9N5 CAJ CAI OAM 121.359 2.49 -9N5 CAH CAI OAM 118.137 3.00 -9N5 CAF CAJ CAI 119.291 1.50 -9N5 CAF CAJ HAJ 120.374 1.50 -9N5 CAI CAJ HAJ 120.335 1.50 -9N5 CAL CAK CAB 178.016 1.50 -9N5 CAK CAL HAL 178.126 3.00 -9N5 OAP CAN OAM 113.007 3.00 -9N5 OAP CAN CAO 110.427 2.31 -9N5 OAP CAN HAN 109.424 1.50 -9N5 OAM CAN CAO 110.354 2.51 -9N5 OAM CAN HAN 109.515 1.50 -9N5 CAO CAN HAN 109.227 1.50 -9N5 CAN CAO OAR 121.347 3.00 -9N5 CAN CAO NAS 115.939 1.98 -9N5 OAR CAO NAS 122.713 1.50 -9N5 OAP CAQ HAQ 109.428 1.50 -9N5 OAP CAQ HAR 109.428 1.50 -9N5 OAP CAQ HAS 109.428 1.50 -9N5 HAQ CAQ HAR 109.532 1.53 -9N5 HAQ CAQ HAS 109.532 1.53 -9N5 HAR CAQ HAS 109.532 1.53 -9N5 NAS CAT CAZ 109.228 1.75 -9N5 NAS CAT CAY 109.228 1.75 -9N5 NAS CAT CAU 109.528 2.19 -9N5 CAZ CAT CAY 110.449 1.50 -9N5 CAZ CAT CAU 109.016 2.44 -9N5 CAY CAT CAU 109.016 2.44 -9N5 CAT CAU NAV 123.516 3.00 -9N5 CAT CAU HAU 117.568 2.53 -9N5 NAV CAU HAU 118.916 1.58 -9N5 OAW CAX HAX 109.449 1.50 -9N5 OAW CAX HAY 109.449 1.50 -9N5 OAW CAX HAZ 109.449 1.50 -9N5 HAX CAX HAY 109.461 1.50 -9N5 HAX CAX HAZ 109.461 1.50 -9N5 HAY CAX HAZ 109.461 1.50 -9N5 CAT CAY HA1 109.477 1.50 -9N5 CAT CAY HA2 109.477 1.50 -9N5 CAT CAY HA0 109.477 1.50 -9N5 HA1 CAY HA2 109.412 1.50 -9N5 HA1 CAY HA0 109.412 1.50 -9N5 HA2 CAY HA0 109.412 1.50 -9N5 CAT CAZ HA3 109.477 1.50 -9N5 CAT CAZ HA4 109.477 1.50 -9N5 CAT CAZ HA5 109.477 1.50 -9N5 HA3 CAZ HA4 109.412 1.50 -9N5 HA3 CAZ HA5 109.412 1.50 -9N5 HA4 CAZ HA5 109.412 1.50 -9N5 CAC NAD CAE 117.234 1.50 -9N5 CAO NAS CAT 122.890 1.50 -9N5 CAO NAS HA6 118.792 1.94 -9N5 CAT NAS HA6 118.320 1.64 -9N5 CAU NAV OAW 110.625 1.59 -9N5 CAI OAM CAN 117.287 1.50 -9N5 CAQ OAP CAN 113.350 3.00 -9N5 NAV OAW CAX 108.634 1.50 +9N5 CAB CAA CAF 119.942 1.50 +9N5 CAB CAA HAA 120.360 1.50 +9N5 CAF CAA HAA 119.698 1.50 +9N5 CAK CAB CAC 120.444 1.50 +9N5 CAK CAB CAA 121.854 2.31 +9N5 CAC CAB CAA 117.703 1.50 +9N5 CAB CAC NAD 124.636 1.50 +9N5 CAB CAC HAC 117.986 1.50 +9N5 NAD CAC HAC 117.378 1.50 +9N5 NAD CAE CAF 121.814 1.50 +9N5 NAD CAE CAG 119.069 1.50 +9N5 CAF CAE CAG 119.117 1.50 +9N5 CAA CAF CAE 118.705 1.50 +9N5 CAA CAF CAJ 121.293 1.50 +9N5 CAE CAF CAJ 120.002 1.50 +9N5 CAE CAG CAH 120.765 1.50 +9N5 CAE CAG HAG 119.488 1.50 +9N5 CAH CAG HAG 119.747 1.50 +9N5 CAG CAH CAI 120.317 1.50 +9N5 CAG CAH HAH 119.878 1.50 +9N5 CAI CAH HAH 119.806 1.50 +9N5 CAJ CAI CAH 120.480 1.50 +9N5 CAJ CAI OAM 121.306 3.00 +9N5 CAH CAI OAM 118.214 3.00 +9N5 CAF CAJ CAI 119.319 1.50 +9N5 CAF CAJ HAJ 120.314 1.50 +9N5 CAI CAJ HAJ 120.366 1.50 +9N5 CAL CAK CAB 180.000 3.00 +9N5 CAK CAL HAL 180.000 3.00 +9N5 OAP CAN OAM 112.268 3.00 +9N5 OAP CAN CAO 110.352 3.00 +9N5 OAP CAN HAN 109.405 1.66 +9N5 OAM CAN CAO 110.111 3.00 +9N5 OAM CAN HAN 109.521 1.50 +9N5 CAO CAN HAN 109.211 1.50 +9N5 CAN CAO OAR 121.164 3.00 +9N5 CAN CAO NAS 116.123 3.00 +9N5 OAR CAO NAS 122.713 1.64 +9N5 OAP CAQ HAQ 109.448 1.50 +9N5 OAP CAQ HAR 109.448 1.50 +9N5 OAP CAQ HAS 109.448 1.50 +9N5 HAQ CAQ HAR 109.526 2.98 +9N5 HAQ CAQ HAS 109.526 2.98 +9N5 HAR CAQ HAS 109.526 2.98 +9N5 NAS CAT CAZ 109.241 3.00 +9N5 NAS CAT CAY 109.241 3.00 +9N5 NAS CAT CAU 109.371 3.00 +9N5 CAZ CAT CAY 110.441 1.50 +9N5 CAZ CAT CAU 108.972 3.00 +9N5 CAY CAT CAU 108.972 3.00 +9N5 CAT CAU NAV 122.934 3.00 +9N5 CAT CAU HAU 117.394 3.00 +9N5 NAV CAU HAU 119.671 2.42 +9N5 OAW CAX HAX 109.457 1.50 +9N5 OAW CAX HAY 109.457 1.50 +9N5 OAW CAX HAZ 109.457 1.50 +9N5 HAX CAX HAY 109.488 1.50 +9N5 HAX CAX HAZ 109.488 1.50 +9N5 HAY CAX HAZ 109.488 1.50 +9N5 CAT CAY HA1 109.521 1.50 +9N5 CAT CAY HA2 109.521 1.50 +9N5 CAT CAY HA0 109.521 1.50 +9N5 HA1 CAY HA2 109.381 1.55 +9N5 HA1 CAY HA0 109.381 1.55 +9N5 HA2 CAY HA0 109.381 1.55 +9N5 CAT CAZ HA3 109.521 1.50 +9N5 CAT CAZ HA4 109.521 1.50 +9N5 CAT CAZ HA5 109.521 1.50 +9N5 HA3 CAZ HA4 109.381 1.55 +9N5 HA3 CAZ HA5 109.381 1.55 +9N5 HA4 CAZ HA5 109.381 1.55 +9N5 CAC NAD CAE 117.200 1.50 +9N5 CAO NAS CAT 122.829 1.76 +9N5 CAO NAS HA6 118.906 3.00 +9N5 CAT NAS HA6 118.265 3.00 +9N5 CAU NAV OAW 111.325 2.83 +9N5 CAI OAM CAN 117.237 2.45 +9N5 CAQ OAP CAN 113.449 3.00 +9N5 NAV OAW CAX 109.175 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -222,32 +276,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9N5 const_sp2_sp2_2 CAF CAA CAB CAK 180.000 5.0 2 -9N5 const_33 CAB CAA CAF CAE 0.000 10.0 2 -9N5 sp2_sp3_1 OAR CAO CAN OAP 0.000 10.0 6 -9N5 sp3_sp3_7 OAP CAN OAM CAI 180.000 10.0 3 -9N5 sp3_sp3_4 OAM CAN OAP CAQ 180.000 10.0 3 -9N5 sp2_sp2_3 CAN CAO NAS CAT 180.000 5.0 2 -9N5 sp3_sp3_1 HAQ CAQ OAP CAN 180.000 10.0 3 -9N5 sp2_sp3_13 NAV CAU CAT NAS 0.000 10.0 6 -9N5 sp3_sp3_19 NAS CAT CAY HA1 180.000 10.0 3 -9N5 sp3_sp3_13 NAS CAT CAZ HA3 60.000 10.0 3 -9N5 sp2_sp3_7 CAO NAS CAT CAZ 0.000 10.0 6 -9N5 sp2_sp2_7 CAT CAU NAV OAW 180.000 5.0 2 -9N5 sp3_sp3_29 HAX CAX OAW NAV -60.000 10.0 3 -9N5 const_sp2_sp2_7 CAK CAB CAC NAD 180.000 5.0 2 -9N5 other_tor_2 CAL CAK CAB CAC 90.000 10.0 1 -9N5 sp2_sp2_9 CAU NAV OAW CAX 180.000 5.0 2 -9N5 const_sp2_sp2_9 CAB CAC NAD CAE 0.000 5.0 2 -9N5 const_11 CAF CAE NAD CAC 0.000 10.0 2 -9N5 const_13 NAD CAE CAF CAA 0.000 10.0 2 -9N5 const_39 NAD CAE CAG CAH 180.000 10.0 2 -9N5 const_19 CAA CAF CAJ CAI 180.000 10.0 2 -9N5 const_29 CAE CAG CAH CAI 0.000 10.0 2 -9N5 const_26 CAG CAH CAI OAM 180.000 10.0 2 -9N5 sp2_sp2_1 CAJ CAI OAM CAN 180.000 5.0 2 -9N5 const_23 OAM CAI CAJ CAF 180.000 10.0 2 -9N5 other_tor_1 CAB CAK CAL HAL 180.000 10.0 1 +9N5 const_0 CAF CAA CAB CAK 180.000 0.0 1 +9N5 const_1 CAB CAA CAF CAE 0.000 0.0 1 +9N5 sp2_sp3_1 OAR CAO CAN OAP 0.000 20.0 6 +9N5 sp2_sp3_2 OAP CAN OAM CAI 180.000 20.0 3 +9N5 sp3_sp3_1 OAM CAN OAP CAQ 180.000 10.0 3 +9N5 sp2_sp2_1 CAN CAO NAS CAT 180.000 5.0 2 +9N5 sp3_sp3_2 HAQ CAQ OAP CAN 180.000 10.0 3 +9N5 sp2_sp3_3 NAV CAU CAT NAS 0.000 20.0 6 +9N5 sp3_sp3_3 NAS CAT CAY HA1 180.000 10.0 3 +9N5 sp3_sp3_4 NAS CAT CAZ HA3 60.000 10.0 3 +9N5 sp2_sp3_4 CAO NAS CAT CAZ 0.000 20.0 6 +9N5 sp2_sp2_2 CAT CAU NAV OAW 180.000 5.0 2 +9N5 sp2_sp3_5 HAX CAX OAW NAV -60.000 20.0 3 +9N5 const_2 CAK CAB CAC NAD 180.000 0.0 1 +9N5 sp2_sp2_3 CAU NAV OAW CAX 180.000 5.0 2 +9N5 const_3 CAB CAC NAD CAE 0.000 0.0 1 +9N5 const_4 CAF CAE NAD CAC 0.000 0.0 1 +9N5 const_5 NAD CAE CAF CAA 0.000 0.0 1 +9N5 const_6 NAD CAE CAG CAH 180.000 0.0 1 +9N5 const_7 CAA CAF CAJ CAI 180.000 0.0 1 +9N5 const_8 CAE CAG CAH CAI 0.000 0.0 1 +9N5 const_9 CAG CAH CAI OAM 180.000 0.0 1 +9N5 sp2_sp2_4 CAJ CAI OAM CAN 180.000 5.0 2 +9N5 const_10 OAM CAI CAJ CAF 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -256,60 +309,87 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -9N5 chir_1 CAN OAM OAP CAO negative -9N5 chir_2 CAT NAS CAU CAZ both +9N5 chir_1 CAN OAM OAP CAO negative +9N5 chir_2 CAT NAS CAU CAZ both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -9N5 plan-1 CAA 0.020 -9N5 plan-1 CAB 0.020 -9N5 plan-1 CAC 0.020 -9N5 plan-1 CAE 0.020 -9N5 plan-1 CAF 0.020 -9N5 plan-1 CAG 0.020 -9N5 plan-1 CAH 0.020 -9N5 plan-1 CAI 0.020 -9N5 plan-1 CAJ 0.020 -9N5 plan-1 CAK 0.020 -9N5 plan-1 HAA 0.020 -9N5 plan-1 HAC 0.020 -9N5 plan-1 HAG 0.020 -9N5 plan-1 HAH 0.020 -9N5 plan-1 HAJ 0.020 -9N5 plan-1 NAD 0.020 -9N5 plan-1 OAM 0.020 -9N5 plan-2 CAN 0.020 -9N5 plan-2 CAO 0.020 -9N5 plan-2 NAS 0.020 -9N5 plan-2 OAR 0.020 -9N5 plan-3 CAT 0.020 -9N5 plan-3 CAU 0.020 -9N5 plan-3 HAU 0.020 -9N5 plan-3 NAV 0.020 -9N5 plan-4 CAO 0.020 -9N5 plan-4 CAT 0.020 -9N5 plan-4 HA6 0.020 -9N5 plan-4 NAS 0.020 +9N5 plan-1 CAA 0.020 +9N5 plan-1 CAB 0.020 +9N5 plan-1 CAC 0.020 +9N5 plan-1 CAE 0.020 +9N5 plan-1 CAF 0.020 +9N5 plan-1 CAG 0.020 +9N5 plan-1 CAJ 0.020 +9N5 plan-1 CAK 0.020 +9N5 plan-1 HAA 0.020 +9N5 plan-1 HAC 0.020 +9N5 plan-1 NAD 0.020 +9N5 plan-2 CAA 0.020 +9N5 plan-2 CAE 0.020 +9N5 plan-2 CAF 0.020 +9N5 plan-2 CAG 0.020 +9N5 plan-2 CAH 0.020 +9N5 plan-2 CAI 0.020 +9N5 plan-2 CAJ 0.020 +9N5 plan-2 HAG 0.020 +9N5 plan-2 HAH 0.020 +9N5 plan-2 HAJ 0.020 +9N5 plan-2 NAD 0.020 +9N5 plan-2 OAM 0.020 +9N5 plan-3 CAN 0.020 +9N5 plan-3 CAO 0.020 +9N5 plan-3 NAS 0.020 +9N5 plan-3 OAR 0.020 +9N5 plan-4 CAT 0.020 +9N5 plan-4 CAU 0.020 +9N5 plan-4 HAU 0.020 +9N5 plan-4 NAV 0.020 +9N5 plan-5 CAO 0.020 +9N5 plan-5 CAT 0.020 +9N5 plan-5 HA6 0.020 +9N5 plan-5 NAS 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9N5 ring-1 CAA YES +9N5 ring-1 CAB YES +9N5 ring-1 CAC YES +9N5 ring-1 CAE YES +9N5 ring-1 CAF YES +9N5 ring-1 NAD YES +9N5 ring-2 CAE YES +9N5 ring-2 CAF YES +9N5 ring-2 CAG YES +9N5 ring-2 CAH YES +9N5 ring-2 CAI YES +9N5 ring-2 CAJ YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -9N5 InChI InChI 1.03 InChI=1S/C19H21N3O4/c1-6-13-9-14-10-15(7-8-16(14)20-11-13)26-18(24-4)17(23)22-19(2,3)12-21-25-5/h1,7-12,18H,2-5H3,(H,22,23)/b21-12+/t18-/m1/s1 -9N5 InChIKey InChI 1.03 PCSOIAVOYXKQKF-AGKWGAAGSA-N -9N5 SMILES_CANONICAL CACTVS 3.385 CO/N=C/C(C)(C)NC(=O)[C@H](OC)Oc1ccc2ncc(cc2c1)C#C -9N5 SMILES CACTVS 3.385 CON=CC(C)(C)NC(=O)[CH](OC)Oc1ccc2ncc(cc2c1)C#C -9N5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC(C)(/C=N/OC)NC(=O)[C@H](OC)Oc1ccc2c(c1)cc(cn2)C#C -9N5 SMILES "OpenEye OEToolkits" 2.0.6 CC(C)(C=NOC)NC(=O)C(OC)Oc1ccc2c(c1)cc(cn2)C#C +9N5 InChI InChI 1.03 "InChI=1S/C19H21N3O4/c1-6-13-9-14-10-15(7-8-16(14)20-11-13)26-18(24-4)17(23)22-19(2,3)12-21-25-5/h1,7-12,18H,2-5H3,(H,22,23)/b21-12+/t18-/m1/s1" +9N5 InChIKey InChI 1.03 PCSOIAVOYXKQKF-AGKWGAAGSA-N +9N5 SMILES_CANONICAL CACTVS 3.385 "CO/N=C/C(C)(C)NC(=O)[C@H](OC)Oc1ccc2ncc(cc2c1)C#C" +9N5 SMILES CACTVS 3.385 "CON=CC(C)(C)NC(=O)[CH](OC)Oc1ccc2ncc(cc2c1)C#C" +9N5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(/C=N/OC)NC(=O)[C@H](OC)Oc1ccc2c(c1)cc(cn2)C#C" +9N5 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C=NOC)NC(=O)C(OC)Oc1ccc2c(c1)cc(cn2)C#C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -9N5 acedrg 243 "dictionary generator" -9N5 acedrg_database 11 "data source" -9N5 rdkit 2017.03.2 "Chemoinformatics tool" -9N5 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9N5 acedrg 326 "dictionary generator" +9N5 acedrg_database 12 "data source" +9N5 rdkit 2023.03.3 "Chemoinformatics tool" +9N5 servalcat 0.4.120 'optimization tool' diff --git a/9/9N9.cif b/9/9N9.cif index 14d7201f1..4cb57c711 100644 --- a/9/9N9.cif +++ b/9/9N9.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,163 +7,236 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -9N9 9N9 (E,2S)-2-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-6-en-4-yn-3-one NON-POLYMER 66 30 . -# +9N9 9N9 "(E,2S)-2-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-6-en-4-yn-3-one" NON-POLYMER 66 30 . + data_comp_9N9 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9N9 C8 C CR6 0 14.718 6.190 24.386 -9N9 C5 C CR6 0 14.055 7.392 21.047 -9N9 C6 C C1 0 14.568 7.444 22.301 -9N9 C2 C CR6 0 14.271 7.456 18.126 -9N9 C4 C CH2 0 13.838 6.132 20.243 -9N9 O2 O O 0 13.835 3.218 29.235 -9N9 C20 C C 0 13.523 2.286 28.539 -9N9 C22 C CSP 0 12.376 1.594 28.961 -9N9 C23 C CSP 0 11.263 1.006 29.380 -9N9 C24 C C1 0 9.984 1.583 29.202 -9N9 C25 C C1 0 9.475 1.794 27.979 -9N9 C26 C CH3 0 8.138 2.403 27.739 -9N9 C18 C CH1 0 14.340 1.863 27.319 -9N9 C19 C CH3 0 13.544 0.894 26.425 -9N9 C16 C CH1 0 14.951 3.101 26.603 -9N9 C15 C CH2 0 16.031 2.742 25.546 -9N9 C14 C CH2 0 16.072 3.897 24.526 -9N9 C9 C CH1 0 15.211 4.986 25.159 -9N9 C10 C CT 0 14.079 4.187 25.876 -9N9 C17 C CH3 0 13.094 3.573 24.860 -9N9 C11 C CH2 0 13.347 5.179 26.783 -9N9 C12 C CH2 0 12.839 6.420 26.048 -9N9 C13 C CH2 0 13.948 7.139 25.269 -9N9 C7 C C1 0 14.973 6.375 23.083 -9N9 C C CH2 0 13.626 8.622 20.289 -9N9 C3 C CH1 0 14.555 6.176 18.892 -9N9 O O OH1 0 14.179 4.995 18.188 -9N9 C21 C C2 0 14.023 7.481 16.826 -9N9 C1 C CH1 0 14.322 8.736 18.934 -9N9 O1 O OH1 0 15.678 9.116 19.147 -9N9 H2 H H 0 14.665 8.298 22.680 -9N9 H3 H H 0 12.880 6.011 20.089 -9N9 H1 H H 0 14.157 5.357 20.744 -9N9 H4 H H 0 9.464 1.830 29.970 -9N9 H5 H H 0 9.991 1.543 27.220 -9N9 H6 H H 0 7.543 2.182 28.474 -9N9 H7 H H 0 7.768 2.059 26.910 -9N9 H8 H H 0 8.227 3.368 27.677 -9N9 H9 H H 0 15.099 1.337 27.663 -9N9 H10 H H 0 12.637 1.220 26.301 -9N9 H11 H H 0 13.511 0.019 26.849 -9N9 H12 H H 0 13.971 0.808 25.559 -9N9 H13 H H 0 15.436 3.593 27.308 -9N9 H14 H H 0 16.903 2.644 25.978 -9N9 H15 H H 0 15.815 1.904 25.096 -9N9 H16 H H 0 15.707 3.617 23.672 -9N9 H17 H H 0 16.980 4.209 24.389 -9N9 H18 H H 0 15.765 5.355 25.880 -9N9 H19 H H 0 13.505 2.821 24.403 -9N9 H20 H H 0 12.836 4.239 24.201 -9N9 H21 H H 0 12.297 3.268 25.327 -9N9 H22 H H 0 13.955 5.465 27.508 -9N9 H23 H H 0 12.579 4.724 27.207 -9N9 H24 H H 0 12.456 7.038 26.696 -9N9 H25 H H 0 12.130 6.163 25.431 -9N9 H26 H H 0 13.550 7.841 24.731 -9N9 H27 H H 0 14.559 7.554 25.898 -9N9 H28 H H 0 15.490 5.713 22.664 -9N9 H29 H H 0 13.826 9.419 20.818 -9N9 H30 H H 0 12.658 8.593 20.148 -9N9 H31 H H 0 15.522 6.126 19.047 -9N9 H32 H H 0 14.579 4.332 18.524 -9N9 H33 H H 0 13.840 8.291 16.396 -9N9 H34 H H 0 14.040 6.695 16.321 -9N9 H35 H H 0 13.894 9.451 18.416 -9N9 H36 H H 0 15.706 9.931 19.361 +9N9 C8 C1 C CR6 0 -1.048 1.753 0.057 +9N9 C5 C2 C CR6 0 -3.944 -0.630 -0.455 +9N9 C6 C3 C C1 0 -3.195 0.516 -0.263 +9N9 C2 C4 C CR6 0 -5.566 -2.762 -1.751 +9N9 C4 C5 C CH2 0 -5.456 -0.561 -0.468 +9N9 O2 O1 O O 0 4.299 1.011 3.471 +9N9 C20 C6 C C 0 4.407 0.978 2.254 +9N9 C22 C7 C CSP 0 4.935 -0.244 1.688 +9N9 C23 C8 C CSP 0 5.335 -1.294 1.194 +9N9 C24 C9 C C1 0 5.750 -2.518 0.613 +9N9 C25 C10 C C1 0 5.005 -3.198 -0.271 +9N9 C26 C11 C CH3 0 5.365 -4.500 -0.912 +9N9 C18 C12 C CH1 0 3.993 2.207 1.430 +9N9 C19 C13 C CH3 0 5.253 2.722 0.707 +9N9 C16 C14 C CH1 0 2.719 2.163 0.530 +9N9 C15 C15 C CH2 0 2.717 1.052 -0.566 +9N9 C14 C16 C CH2 0 1.248 0.800 -0.960 +9N9 C9 C17 C CH1 0 0.456 1.843 -0.170 +9N9 C10 C18 C CT 0 1.270 2.086 1.153 +9N9 C17 C19 C CH3 0 1.121 0.932 2.182 +9N9 C11 C20 C CH2 0 0.743 3.401 1.779 +9N9 C12 C21 C CH2 0 -0.787 3.504 1.904 +9N9 C13 C22 C CH2 0 -1.545 3.066 0.643 +9N9 C7 C23 C C1 0 -1.787 0.637 -0.163 +9N9 C C24 C CH2 0 -3.352 -2.009 -0.656 +9N9 C3 C25 C CH1 0 -6.110 -1.348 -1.601 +9N9 O O2 O OH1 0 -5.932 -0.649 -2.834 +9N9 C21 C26 C C2 0 -6.208 -3.646 -2.505 +9N9 C1 C27 C CH1 0 -4.290 -3.162 -1.019 +9N9 O1 O3 O OH1 0 -4.684 -3.864 0.160 +9N9 H2 H2 H H 0 -3.678 1.324 -0.214 +9N9 H3 H3 H H 0 -5.794 -0.897 0.377 +9N9 H1 H1 H H 0 -5.738 0.364 -0.542 +9N9 H4 H4 H H 0 6.611 -2.881 0.865 +9N9 H5 H5 H H 0 4.167 -2.817 -0.515 +9N9 H6 H6 H H 0 6.199 -4.837 -0.544 +9N9 H7 H7 H H 0 5.467 -4.374 -1.869 +9N9 H8 H8 H H 0 4.660 -5.148 -0.749 +9N9 H9 H9 H H 0 3.818 2.898 2.119 +9N9 H10 H10 H H 0 5.560 2.057 0.068 +9N9 H11 H11 H H 0 5.956 2.889 1.357 +9N9 H12 H12 H H 0 5.051 3.550 0.237 +9N9 H13 H13 H H 0 2.741 3.020 0.028 +9N9 H14 H14 H H 0 3.233 1.346 -1.345 +9N9 H15 H15 H H 0 3.115 0.225 -0.228 +9N9 H16 H16 H H 0 1.120 0.922 -1.923 +9N9 H17 H17 H H 0 0.978 -0.110 -0.721 +9N9 H18 H18 H H 0 0.561 2.670 -0.711 +9N9 H19 H19 H H 0 1.569 1.174 3.016 +9N9 H20 H20 H H 0 1.519 0.109 1.847 +9N9 H21 H21 H H 0 0.179 0.764 2.372 +9N9 H22 H22 H H 0 1.053 4.158 1.239 +9N9 H23 H23 H H 0 1.134 3.511 2.671 +9N9 H24 H24 H H 0 -1.086 2.959 2.657 +9N9 H25 H25 H H 0 -1.024 4.430 2.105 +9N9 H26 H26 H H 0 -2.495 2.988 0.870 +9N9 H27 H27 H H 0 -1.463 3.772 -0.035 +9N9 H28 H28 H H 0 -1.308 -0.170 -0.213 +9N9 H29 H29 H H 0 -2.683 -1.949 -1.356 +9N9 H30 H30 H H 0 -2.881 -2.254 0.156 +9N9 H31 H31 H H 0 -7.083 -1.401 -1.429 +9N9 H32 H32 H H 0 -6.389 0.062 -2.842 +9N9 H33 H33 H H 0 -5.897 -4.528 -2.620 +9N9 H34 H34 H H 0 -7.005 -3.435 -2.960 +9N9 H35 H35 H H 0 -3.790 -3.800 -1.587 +9N9 H36 H36 H H 0 -4.033 -4.293 0.485 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9N9 C8 C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCH){4|C<4>,4|H<1>} +9N9 C5 C[6](C[6]C[6]HH)2(CCH){1|C<3>,2|H<1>,2|O<2>} +9N9 C6 C(C[6]C[6]2)(CC[6]H)(H) +9N9 C2 C[6](C[6]C[6]HO)2(CHH){1|C<3>,4|H<1>} +9N9 C4 C[6](C[6]C[6]HO)(C[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +9N9 O2 O(CCC) +9N9 C20 C(CC[5]CH)(CC)(O) +9N9 C22 C(CCO)(CC) +9N9 C23 C(CCH)(CC) +9N9 C24 C(CCH)(CC)(H) +9N9 C25 C(CH3)(CCH)(H) +9N9 C26 C(CCH)(H)3 +9N9 C18 C(C[5]C[5,6]C[5]H)(CH3)(CCO)(H) +9N9 C19 C(CC[5]CH)(H)3 +9N9 C16 C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,5|H<1>} +9N9 C15 C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,1|H<1>,2|C<4>} +9N9 C14 C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(H)2{1|C<3>,1|H<1>,4|C<4>} +9N9 C9 C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]C)(H){2|C<4>,7|H<1>} +9N9 C10 C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>} +9N9 C17 C(C[5,6]C[5,6]C[5]C[6])(H)3 +9N9 C11 C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(H)2{1|C<3>,3|C<4>,4|H<1>} +9N9 C12 C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(H)2{1|C<3>,3|C<4>} +9N9 C13 C[6](C[6]C[5,6]C)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>} +9N9 C7 C(C[6]C[5,6]C[6])(CC[6]H)(H) +9N9 C C[6](C[6]C[6]HO)(C[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +9N9 C3 C[6](C[6]C[6]HH)(C[6]C[6]C)(OH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>} +9N9 O O(C[6]C[6]2H)(H) +9N9 C21 C(C[6]C[6]2)(H)2 +9N9 C1 C[6](C[6]C[6]HH)(C[6]C[6]C)(OH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>} +9N9 O1 O(C[6]C[6]2H)(H) +9N9 H2 H(CC[6]C) +9N9 H3 H(C[6]C[6]2H) +9N9 H1 H(C[6]C[6]2H) +9N9 H4 H(CCC) +9N9 H5 H(CCC) +9N9 H6 H(CCHH) +9N9 H7 H(CCHH) +9N9 H8 H(CCHH) +9N9 H9 H(CC[5]CC) +9N9 H10 H(CCHH) +9N9 H11 H(CCHH) +9N9 H12 H(CCHH) +9N9 H13 H(C[5]C[5,6]C[5]C) +9N9 H14 H(C[5]C[5]2H) +9N9 H15 H(C[5]C[5]2H) +9N9 H16 H(C[5]C[5,6]C[5]H) +9N9 H17 H(C[5]C[5,6]C[5]H) +9N9 H18 H(C[5,6]C[5,6]C[5]C[6]) +9N9 H19 H(CC[5,6]HH) +9N9 H20 H(CC[5,6]HH) +9N9 H21 H(CC[5,6]HH) +9N9 H22 H(C[6]C[5,6]C[6]H) +9N9 H23 H(C[6]C[5,6]C[6]H) +9N9 H24 H(C[6]C[6]2H) +9N9 H25 H(C[6]C[6]2H) +9N9 H26 H(C[6]C[6]2H) +9N9 H27 H(C[6]C[6]2H) +9N9 H28 H(CC[6]C) +9N9 H29 H(C[6]C[6]2H) +9N9 H30 H(C[6]C[6]2H) +9N9 H31 H(C[6]C[6]2O) +9N9 H32 H(OC[6]) +9N9 H33 H(CC[6]H) +9N9 H34 H(CC[6]H) +9N9 H35 H(C[6]C[6]2O) +9N9 H36 H(OC[6]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9N9 C2 C21 DOUBLE n 1.321 0.0103 1.321 0.0103 -9N9 C3 O SINGLE n 1.424 0.0100 1.424 0.0100 -9N9 C2 C3 SINGLE n 1.509 0.0131 1.509 0.0131 -9N9 C2 C1 SINGLE n 1.509 0.0131 1.509 0.0131 -9N9 C4 C3 SINGLE n 1.523 0.0173 1.523 0.0173 -9N9 C1 O1 SINGLE n 1.424 0.0100 1.424 0.0100 -9N9 C C1 SINGLE n 1.523 0.0173 1.523 0.0173 -9N9 C5 C4 SINGLE n 1.504 0.0130 1.504 0.0130 -9N9 C5 C SINGLE n 1.504 0.0130 1.504 0.0130 -9N9 C5 C6 DOUBLE n 1.342 0.0200 1.342 0.0200 -9N9 C6 C7 SINGLE n 1.376 0.0200 1.376 0.0200 -9N9 C8 C7 DOUBLE n 1.334 0.0110 1.334 0.0110 -9N9 C8 C9 SINGLE n 1.506 0.0107 1.506 0.0107 -9N9 C8 C13 SINGLE n 1.504 0.0100 1.504 0.0100 -9N9 C10 C17 SINGLE n 1.537 0.0100 1.537 0.0100 -9N9 C14 C9 SINGLE n 1.522 0.0100 1.522 0.0100 -9N9 C15 C14 SINGLE n 1.540 0.0100 1.540 0.0100 -9N9 C18 C19 SINGLE n 1.524 0.0163 1.524 0.0163 -9N9 C9 C10 SINGLE n 1.554 0.0100 1.554 0.0100 -9N9 C12 C13 SINGLE n 1.532 0.0100 1.532 0.0100 -9N9 C16 C15 SINGLE n 1.550 0.0100 1.550 0.0100 -9N9 C16 C10 SINGLE n 1.550 0.0170 1.550 0.0170 -9N9 C10 C11 SINGLE n 1.528 0.0100 1.528 0.0100 -9N9 C18 C16 SINGLE n 1.542 0.0100 1.542 0.0100 -9N9 C20 C18 SINGLE n 1.517 0.0121 1.517 0.0121 -9N9 C11 C12 SINGLE n 1.527 0.0100 1.527 0.0100 -9N9 C25 C26 SINGLE n 1.488 0.0200 1.488 0.0200 -9N9 C24 C25 DOUBLE n 1.338 0.0200 1.338 0.0200 -9N9 C20 C22 SINGLE n 1.398 0.0200 1.398 0.0200 -9N9 O2 C20 DOUBLE n 1.203 0.0136 1.203 0.0136 -9N9 C22 C23 TRIPLE n 1.322 0.0200 1.322 0.0200 -9N9 C23 C24 SINGLE n 1.413 0.0143 1.413 0.0143 -9N9 C6 H2 SINGLE n 1.082 0.0130 0.940 0.0103 -9N9 C4 H3 SINGLE n 1.089 0.0100 0.978 0.0152 -9N9 C4 H1 SINGLE n 1.089 0.0100 0.978 0.0152 -9N9 C24 H4 SINGLE n 1.082 0.0130 0.959 0.0106 -9N9 C25 H5 SINGLE n 1.082 0.0130 0.950 0.0200 -9N9 C26 H6 SINGLE n 1.089 0.0100 0.971 0.0140 -9N9 C26 H7 SINGLE n 1.089 0.0100 0.971 0.0140 -9N9 C26 H8 SINGLE n 1.089 0.0100 0.971 0.0140 -9N9 C18 H9 SINGLE n 1.089 0.0100 0.986 0.0200 -9N9 C19 H10 SINGLE n 1.089 0.0100 0.973 0.0141 -9N9 C19 H11 SINGLE n 1.089 0.0100 0.973 0.0141 -9N9 C19 H12 SINGLE n 1.089 0.0100 0.973 0.0141 -9N9 C16 H13 SINGLE n 1.089 0.0100 0.987 0.0107 -9N9 C15 H14 SINGLE n 1.089 0.0100 0.978 0.0141 -9N9 C15 H15 SINGLE n 1.089 0.0100 0.978 0.0141 -9N9 C14 H16 SINGLE n 1.089 0.0100 0.970 0.0100 -9N9 C14 H17 SINGLE n 1.089 0.0100 0.970 0.0100 -9N9 C9 H18 SINGLE n 1.089 0.0100 0.980 0.0100 -9N9 C17 H19 SINGLE n 1.089 0.0100 0.974 0.0200 -9N9 C17 H20 SINGLE n 1.089 0.0100 0.974 0.0200 -9N9 C17 H21 SINGLE n 1.089 0.0100 0.974 0.0200 -9N9 C11 H22 SINGLE n 1.089 0.0100 0.988 0.0200 -9N9 C11 H23 SINGLE n 1.089 0.0100 0.988 0.0200 -9N9 C12 H24 SINGLE n 1.089 0.0100 0.974 0.0100 -9N9 C12 H25 SINGLE n 1.089 0.0100 0.974 0.0100 -9N9 C13 H26 SINGLE n 1.089 0.0100 0.970 0.0100 -9N9 C13 H27 SINGLE n 1.089 0.0100 0.970 0.0100 -9N9 C7 H28 SINGLE n 1.082 0.0130 0.940 0.0103 -9N9 C H29 SINGLE n 1.089 0.0100 0.978 0.0152 -9N9 C H30 SINGLE n 1.089 0.0100 0.978 0.0152 -9N9 C3 H31 SINGLE n 1.089 0.0100 0.981 0.0200 -9N9 O H32 SINGLE n 0.970 0.0120 0.843 0.0200 -9N9 C21 H33 SINGLE n 1.082 0.0130 0.935 0.0139 -9N9 C21 H34 SINGLE n 1.082 0.0130 0.935 0.0139 -9N9 C1 H35 SINGLE n 1.089 0.0100 0.981 0.0200 -9N9 O1 H36 SINGLE n 0.970 0.0120 0.843 0.0200 +9N9 C2 C21 DOUBLE n 1.322 0.0100 1.322 0.0100 +9N9 C3 O SINGLE n 1.425 0.0127 1.425 0.0127 +9N9 C2 C3 SINGLE n 1.511 0.0135 1.511 0.0135 +9N9 C2 C1 SINGLE n 1.511 0.0135 1.511 0.0135 +9N9 C4 C3 SINGLE n 1.523 0.0100 1.523 0.0100 +9N9 C1 O1 SINGLE n 1.425 0.0127 1.425 0.0127 +9N9 C C1 SINGLE n 1.523 0.0100 1.523 0.0100 +9N9 C5 C4 SINGLE n 1.504 0.0100 1.504 0.0100 +9N9 C5 C SINGLE n 1.504 0.0100 1.504 0.0100 +9N9 C5 C6 DOUBLE n 1.341 0.0200 1.341 0.0200 +9N9 C6 C7 SINGLE n 1.380 0.0200 1.380 0.0200 +9N9 C8 C7 DOUBLE n 1.335 0.0127 1.335 0.0127 +9N9 C8 C9 SINGLE n 1.506 0.0100 1.506 0.0100 +9N9 C8 C13 SINGLE n 1.508 0.0100 1.508 0.0100 +9N9 C10 C17 SINGLE n 1.530 0.0100 1.530 0.0100 +9N9 C14 C9 SINGLE n 1.520 0.0100 1.520 0.0100 +9N9 C15 C14 SINGLE n 1.540 0.0100 1.540 0.0100 +9N9 C18 C19 SINGLE n 1.520 0.0171 1.520 0.0171 +9N9 C9 C10 SINGLE n 1.554 0.0100 1.554 0.0100 +9N9 C12 C13 SINGLE n 1.529 0.0100 1.529 0.0100 +9N9 C16 C15 SINGLE n 1.550 0.0100 1.550 0.0100 +9N9 C16 C10 SINGLE n 1.550 0.0122 1.550 0.0122 +9N9 C10 C11 SINGLE n 1.532 0.0100 1.532 0.0100 +9N9 C18 C16 SINGLE n 1.539 0.0100 1.539 0.0100 +9N9 C20 C18 SINGLE n 1.520 0.0137 1.520 0.0137 +9N9 C11 C12 SINGLE n 1.527 0.0100 1.527 0.0100 +9N9 C25 C26 SINGLE n 1.489 0.0200 1.489 0.0200 +9N9 C24 C25 DOUBLE n 1.332 0.0200 1.332 0.0200 +9N9 C20 C22 SINGLE n 1.439 0.0200 1.439 0.0200 +9N9 O2 C20 DOUBLE n 1.221 0.0138 1.221 0.0138 +9N9 C22 C23 TRIPLE n 1.229 0.0200 1.229 0.0200 +9N9 C23 C24 SINGLE n 1.417 0.0181 1.417 0.0181 +9N9 C6 H2 SINGLE n 1.085 0.0150 0.943 0.0200 +9N9 C4 H3 SINGLE n 1.092 0.0100 0.970 0.0100 +9N9 C4 H1 SINGLE n 1.092 0.0100 0.970 0.0100 +9N9 C24 H4 SINGLE n 1.085 0.0150 0.966 0.0200 +9N9 C25 H5 SINGLE n 1.085 0.0150 0.953 0.0200 +9N9 C26 H6 SINGLE n 1.092 0.0100 0.971 0.0159 +9N9 C26 H7 SINGLE n 1.092 0.0100 0.971 0.0159 +9N9 C26 H8 SINGLE n 1.092 0.0100 0.971 0.0159 +9N9 C18 H9 SINGLE n 1.092 0.0100 0.990 0.0200 +9N9 C19 H10 SINGLE n 1.092 0.0100 0.972 0.0148 +9N9 C19 H11 SINGLE n 1.092 0.0100 0.972 0.0148 +9N9 C19 H12 SINGLE n 1.092 0.0100 0.972 0.0148 +9N9 C16 H13 SINGLE n 1.092 0.0100 0.987 0.0185 +9N9 C15 H14 SINGLE n 1.092 0.0100 0.980 0.0133 +9N9 C15 H15 SINGLE n 1.092 0.0100 0.980 0.0133 +9N9 C14 H16 SINGLE n 1.092 0.0100 0.979 0.0101 +9N9 C14 H17 SINGLE n 1.092 0.0100 0.979 0.0101 +9N9 C9 H18 SINGLE n 1.092 0.0100 0.991 0.0104 +9N9 C17 H19 SINGLE n 1.092 0.0100 0.975 0.0200 +9N9 C17 H20 SINGLE n 1.092 0.0100 0.975 0.0200 +9N9 C17 H21 SINGLE n 1.092 0.0100 0.975 0.0200 +9N9 C11 H22 SINGLE n 1.092 0.0100 0.980 0.0100 +9N9 C11 H23 SINGLE n 1.092 0.0100 0.980 0.0100 +9N9 C12 H24 SINGLE n 1.092 0.0100 0.977 0.0100 +9N9 C12 H25 SINGLE n 1.092 0.0100 0.977 0.0100 +9N9 C13 H26 SINGLE n 1.092 0.0100 0.981 0.0101 +9N9 C13 H27 SINGLE n 1.092 0.0100 0.981 0.0101 +9N9 C7 H28 SINGLE n 1.085 0.0150 0.941 0.0102 +9N9 C H29 SINGLE n 1.092 0.0100 0.970 0.0100 +9N9 C H30 SINGLE n 1.092 0.0100 0.970 0.0100 +9N9 C3 H31 SINGLE n 1.092 0.0100 0.989 0.0172 +9N9 O H32 SINGLE n 0.972 0.0180 0.842 0.0200 +9N9 C21 H33 SINGLE n 1.085 0.0150 0.941 0.0102 +9N9 C21 H34 SINGLE n 1.085 0.0150 0.941 0.0102 +9N9 C1 H35 SINGLE n 1.092 0.0100 0.989 0.0172 +9N9 O1 H36 SINGLE n 0.972 0.0180 0.842 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -172,133 +244,134 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9N9 C7 C8 C9 121.876 1.50 -9N9 C7 C8 C13 124.694 1.50 -9N9 C9 C8 C13 113.430 2.23 -9N9 C4 C5 C 113.034 1.50 -9N9 C4 C5 C6 123.483 1.92 -9N9 C C5 C6 123.483 1.92 -9N9 C5 C6 C7 125.078 2.77 -9N9 C5 C6 H2 117.424 1.50 -9N9 C7 C6 H2 117.498 1.56 -9N9 C21 C2 C3 121.696 2.01 -9N9 C21 C2 C1 121.696 2.01 -9N9 C3 C2 C1 116.608 1.99 -9N9 C3 C4 C5 112.021 2.38 -9N9 C3 C4 H3 109.200 1.50 -9N9 C3 C4 H1 109.200 1.50 -9N9 C5 C4 H3 109.465 1.50 -9N9 C5 C4 H1 109.465 1.50 -9N9 H3 C4 H1 107.887 1.50 -9N9 C18 C20 C22 118.993 3.00 -9N9 C18 C20 O2 121.984 1.76 -9N9 C22 C20 O2 119.023 3.00 -9N9 C20 C22 C23 180.000 3.00 -9N9 C22 C23 C24 122.821 1.50 -9N9 C25 C24 C23 121.036 2.85 -9N9 C25 C24 H4 119.105 1.50 -9N9 C23 C24 H4 119.858 1.79 -9N9 C26 C25 C24 123.644 3.00 -9N9 C26 C25 H5 117.808 1.69 -9N9 C24 C25 H5 118.548 1.50 -9N9 C25 C26 H6 109.554 1.50 -9N9 C25 C26 H7 109.554 1.50 -9N9 C25 C26 H8 109.554 1.50 -9N9 H6 C26 H7 109.305 1.50 -9N9 H6 C26 H8 109.305 1.50 -9N9 H7 C26 H8 109.305 1.50 -9N9 C19 C18 C16 113.119 1.50 -9N9 C19 C18 C20 110.636 2.31 -9N9 C19 C18 H9 107.811 1.72 -9N9 C16 C18 C20 109.949 2.54 -9N9 C16 C18 H9 108.295 1.50 -9N9 C20 C18 H9 108.083 1.50 -9N9 C18 C19 H10 109.629 1.50 -9N9 C18 C19 H11 109.629 1.50 -9N9 C18 C19 H12 109.629 1.50 -9N9 H10 C19 H11 109.345 1.50 -9N9 H10 C19 H12 109.345 1.50 -9N9 H11 C19 H12 109.345 1.50 -9N9 C15 C16 C10 103.557 1.50 -9N9 C15 C16 C18 112.233 1.50 -9N9 C15 C16 H13 107.200 1.50 -9N9 C10 C16 C18 119.284 1.50 -9N9 C10 C16 H13 106.586 1.50 -9N9 C18 C16 H13 107.153 1.50 -9N9 C14 C15 C16 107.063 1.50 -9N9 C14 C15 H14 110.337 1.50 -9N9 C14 C15 H15 110.337 1.50 -9N9 C16 C15 H14 110.194 1.50 -9N9 C16 C15 H15 110.194 1.50 -9N9 H14 C15 H15 108.534 1.50 -9N9 C9 C14 C15 103.717 1.50 -9N9 C9 C14 H16 111.016 1.50 -9N9 C9 C14 H17 111.016 1.50 -9N9 C15 C14 H16 111.137 1.50 -9N9 C15 C14 H17 111.137 1.50 -9N9 H16 C14 H17 108.883 1.50 -9N9 C8 C9 C14 119.251 3.00 -9N9 C8 C9 C10 113.565 1.50 -9N9 C8 C9 H18 107.579 1.77 -9N9 C14 C9 C10 103.847 1.50 -9N9 C14 C9 H18 105.970 1.50 -9N9 C10 C9 H18 105.939 1.50 -9N9 C17 C10 C9 110.993 1.50 -9N9 C17 C10 C16 110.477 1.50 -9N9 C17 C10 C11 111.010 1.50 -9N9 C9 C10 C16 102.638 2.08 -9N9 C9 C10 C11 107.382 1.50 -9N9 C16 C10 C11 116.563 1.50 -9N9 C10 C17 H19 109.618 1.50 -9N9 C10 C17 H20 109.618 1.50 -9N9 C10 C17 H21 109.618 1.50 -9N9 H19 C17 H20 109.337 1.50 -9N9 H19 C17 H21 109.337 1.50 -9N9 H20 C17 H21 109.337 1.50 -9N9 C10 C11 C12 112.828 1.50 -9N9 C10 C11 H22 109.703 1.50 -9N9 C10 C11 H23 109.703 1.50 -9N9 C12 C11 H22 109.396 1.50 -9N9 C12 C11 H23 109.396 1.50 -9N9 H22 C11 H23 107.912 1.50 -9N9 C13 C12 C11 111.930 1.50 -9N9 C13 C12 H24 109.240 1.50 -9N9 C13 C12 H25 109.240 1.50 -9N9 C11 C12 H24 109.250 1.50 -9N9 C11 C12 H25 109.250 1.50 -9N9 H24 C12 H25 107.912 1.50 -9N9 C8 C13 C12 111.193 1.50 -9N9 C8 C13 H26 108.984 1.50 -9N9 C8 C13 H27 108.984 1.50 -9N9 C12 C13 H26 109.046 1.50 -9N9 C12 C13 H27 109.046 1.50 -9N9 H26 C13 H27 107.904 1.50 -9N9 C6 C7 C8 125.644 2.77 -9N9 C6 C7 H28 118.064 1.56 -9N9 C8 C7 H28 116.291 1.53 -9N9 C1 C C5 112.021 2.38 -9N9 C1 C H29 109.200 1.50 -9N9 C1 C H30 109.200 1.50 -9N9 C5 C H29 109.465 1.50 -9N9 C5 C H30 109.465 1.50 -9N9 H29 C H30 107.887 1.50 -9N9 O C3 C2 110.376 2.91 -9N9 O C3 C4 109.247 2.43 -9N9 O C3 H31 107.694 1.50 -9N9 C2 C3 C4 112.021 2.38 -9N9 C2 C3 H31 108.363 1.50 -9N9 C4 C3 H31 109.200 1.50 -9N9 C3 O H32 109.127 2.79 -9N9 C2 C21 H33 120.214 1.50 -9N9 C2 C21 H34 120.214 1.50 -9N9 H33 C21 H34 119.572 2.66 -9N9 C2 C1 O1 110.376 2.91 -9N9 C2 C1 C 112.021 2.38 -9N9 C2 C1 H35 108.363 1.50 -9N9 O1 C1 C 109.247 2.43 -9N9 O1 C1 H35 107.694 1.50 -9N9 C C1 H35 109.200 1.50 -9N9 C1 O1 H36 109.127 2.79 +9N9 C7 C8 C9 123.246 1.50 +9N9 C7 C8 C13 125.529 1.50 +9N9 C9 C8 C13 111.225 1.50 +9N9 C4 C5 C 113.230 2.50 +9N9 C4 C5 C6 123.385 3.00 +9N9 C C5 C6 123.385 3.00 +9N9 C5 C6 C7 126.597 1.50 +9N9 C5 C6 H2 116.890 1.50 +9N9 C7 C6 H2 116.513 1.50 +9N9 C21 C2 C3 121.622 3.00 +9N9 C21 C2 C1 121.623 3.00 +9N9 C3 C2 C1 116.755 3.00 +9N9 C3 C4 C5 112.013 3.00 +9N9 C3 C4 H3 109.017 1.50 +9N9 C3 C4 H1 109.017 1.50 +9N9 C5 C4 H3 109.470 1.50 +9N9 C5 C4 H1 109.470 1.50 +9N9 H3 C4 H1 107.917 1.50 +9N9 C18 C20 C22 118.574 3.00 +9N9 C18 C20 O2 121.871 3.00 +9N9 C22 C20 O2 119.555 2.52 +9N9 C20 C22 C23 180.000 3.00 +9N9 C22 C23 C24 180.000 3.00 +9N9 C25 C24 C23 123.604 1.70 +9N9 C25 C24 H4 117.402 3.00 +9N9 C23 C24 H4 118.994 2.06 +9N9 C26 C25 C24 123.533 3.00 +9N9 C26 C25 H5 118.269 3.00 +9N9 C24 C25 H5 118.198 3.00 +9N9 C25 C26 H6 109.620 2.09 +9N9 C25 C26 H7 109.620 2.09 +9N9 C25 C26 H8 109.620 2.09 +9N9 H6 C26 H7 109.277 3.00 +9N9 H6 C26 H8 109.277 3.00 +9N9 H7 C26 H8 109.277 3.00 +9N9 C19 C18 C16 113.402 1.50 +9N9 C19 C18 C20 110.768 3.00 +9N9 C19 C18 H9 107.884 2.34 +9N9 C16 C18 C20 110.150 3.00 +9N9 C16 C18 H9 108.069 1.50 +9N9 C20 C18 H9 108.060 2.67 +9N9 C18 C19 H10 109.588 1.50 +9N9 C18 C19 H11 109.588 1.50 +9N9 C18 C19 H12 109.588 1.50 +9N9 H10 C19 H11 109.332 1.50 +9N9 H10 C19 H12 109.332 1.50 +9N9 H11 C19 H12 109.332 1.50 +9N9 C15 C16 C10 103.319 1.50 +9N9 C15 C16 C18 112.193 1.50 +9N9 C15 C16 H13 107.187 1.50 +9N9 C10 C16 C18 119.340 1.50 +9N9 C10 C16 H13 106.819 1.50 +9N9 C18 C16 H13 107.099 1.50 +9N9 C14 C15 C16 107.156 1.50 +9N9 C14 C15 H14 110.423 1.50 +9N9 C14 C15 H15 110.423 1.50 +9N9 C16 C15 H14 110.225 1.50 +9N9 C16 C15 H15 110.225 1.50 +9N9 H14 C15 H15 108.440 1.94 +9N9 C9 C14 C15 103.898 1.50 +9N9 C9 C14 H16 110.979 1.50 +9N9 C9 C14 H17 110.979 1.50 +9N9 C15 C14 H16 111.011 1.50 +9N9 C15 C14 H17 111.011 1.50 +9N9 H16 C14 H17 108.831 1.50 +9N9 C8 C9 C14 120.660 1.50 +9N9 C8 C9 C10 113.315 1.50 +9N9 C8 C9 H18 105.914 1.50 +9N9 C14 C9 C10 104.025 1.50 +9N9 C14 C9 H18 106.047 1.50 +9N9 C10 C9 H18 106.023 1.50 +9N9 C17 C10 C9 110.956 1.50 +9N9 C17 C10 C16 110.415 1.50 +9N9 C17 C10 C11 110.678 1.50 +9N9 C9 C10 C16 100.482 3.00 +9N9 C9 C10 C11 107.562 1.50 +9N9 C16 C10 C11 116.518 1.50 +9N9 C10 C17 H19 109.522 1.50 +9N9 C10 C17 H20 109.522 1.50 +9N9 C10 C17 H21 109.522 1.50 +9N9 H19 C17 H20 109.325 1.85 +9N9 H19 C17 H21 109.325 1.85 +9N9 H20 C17 H21 109.325 1.85 +9N9 C10 C11 C12 111.695 1.50 +9N9 C10 C11 H22 109.480 1.50 +9N9 C10 C11 H23 109.480 1.50 +9N9 C12 C11 H22 109.257 1.50 +9N9 C12 C11 H23 109.257 1.50 +9N9 H22 C11 H23 107.913 1.50 +9N9 C13 C12 C11 112.049 1.50 +9N9 C13 C12 H24 109.144 1.50 +9N9 C13 C12 H25 109.144 1.50 +9N9 C11 C12 H24 109.273 1.50 +9N9 C11 C12 H25 109.273 1.50 +9N9 H24 C12 H25 107.897 1.74 +9N9 C8 C13 C12 112.831 1.50 +9N9 C8 C13 H26 109.019 1.50 +9N9 C8 C13 H27 109.019 1.50 +9N9 C12 C13 H26 108.820 1.50 +9N9 C12 C13 H27 108.820 1.50 +9N9 H26 C13 H27 107.725 1.50 +9N9 C6 C7 C8 126.450 1.50 +9N9 C6 C7 H28 116.799 1.50 +9N9 C8 C7 H28 116.751 1.50 +9N9 C1 C C5 112.013 3.00 +9N9 C1 C H29 109.017 1.50 +9N9 C1 C H30 109.017 1.50 +9N9 C5 C H29 109.470 1.50 +9N9 C5 C H30 109.470 1.50 +9N9 H29 C H30 107.917 1.50 +9N9 O C3 C2 110.862 3.00 +9N9 O C3 C4 109.292 3.00 +9N9 O C3 H31 107.834 1.50 +9N9 C2 C3 C4 112.013 3.00 +9N9 C2 C3 H31 109.014 1.77 +9N9 C4 C3 H31 109.507 1.86 +9N9 C3 O H32 108.704 3.00 +9N9 C2 C21 H33 121.349 3.00 +9N9 C2 C21 H34 121.349 3.00 +9N9 H33 C21 H34 117.302 3.00 +9N9 C2 C1 O1 110.862 3.00 +9N9 C2 C1 C 112.013 3.00 +9N9 C2 C1 H35 109.014 1.77 +9N9 O1 C1 C 109.292 3.00 +9N9 O1 C1 H35 107.834 1.50 +9N9 C C1 H35 109.507 1.86 +9N9 C1 O1 H36 108.704 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -309,37 +382,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9N9 sp2_sp3_5 C7 C8 C9 C14 -60.000 10.0 6 -9N9 sp2_sp3_34 C7 C8 C13 C12 180.000 10.0 6 -9N9 sp2_sp2_13 C6 C7 C8 C9 180.000 5.0 2 -9N9 sp2_sp3_43 C24 C25 C26 H6 0.000 10.0 6 -9N9 sp3_sp3_100 C20 C18 C19 H10 60.000 10.0 3 -9N9 sp3_sp3_115 C15 C16 C18 C19 180.000 10.0 3 -9N9 sp3_sp3_38 C14 C15 C16 C18 180.000 10.0 3 -9N9 sp3_sp3_110 C17 C10 C16 C18 180.000 10.0 3 -9N9 sp3_sp3_46 C9 C14 C15 C16 -60.000 10.0 3 -9N9 sp3_sp3_56 C15 C14 C9 C8 180.000 10.0 3 -9N9 sp3_sp3_5 C17 C10 C9 C8 -60.000 10.0 3 -9N9 sp3_sp3_88 C9 C10 C17 H19 180.000 10.0 3 -9N9 sp3_sp3_13 C17 C10 C11 C12 -60.000 10.0 3 -9N9 sp2_sp2_5 C4 C5 C6 C7 180.000 5.0 2 -9N9 sp2_sp3_28 C6 C5 C C1 180.000 10.0 6 -9N9 sp2_sp3_10 C6 C5 C4 C3 180.000 10.0 6 -9N9 sp3_sp3_19 C10 C11 C12 C13 -60.000 10.0 3 -9N9 sp3_sp3_28 C11 C12 C13 C8 60.000 10.0 3 -9N9 sp3_sp3_74 C5 C C1 O1 180.000 10.0 3 -9N9 sp3_sp3_82 C2 C3 O H32 180.000 10.0 3 -9N9 sp3_sp3_85 C2 C1 O1 H36 180.000 10.0 3 -9N9 sp2_sp2_9 C5 C6 C7 C8 180.000 5.0 2 -9N9 sp2_sp3_17 C21 C2 C3 O -60.000 10.0 6 -9N9 sp2_sp2_1 C3 C2 C21 H33 180.000 5.0 2 -9N9 sp2_sp3_23 C21 C2 C1 O1 -60.000 10.0 6 -9N9 sp3_sp3_67 O C3 C4 C5 180.000 10.0 3 -9N9 sp2_sp3_37 C22 C20 C18 C19 0.000 10.0 6 -9N9 other_tor_1 C23 C22 C20 C18 90.000 10.0 1 -9N9 other_tor_3 C20 C22 C23 C24 180.000 10.0 1 -9N9 other_tor_4 C22 C23 C24 C25 90.000 10.0 1 -9N9 sp2_sp2_17 C23 C24 C25 C26 180.000 5.0 2 +9N9 sp2_sp3_1 C7 C8 C9 C14 -60.000 20.0 6 +9N9 sp2_sp3_2 C7 C8 C13 C12 180.000 20.0 6 +9N9 sp2_sp2_1 C6 C7 C8 C9 180.000 5.0 2 +9N9 sp2_sp3_3 C24 C25 C26 H6 0.000 20.0 6 +9N9 sp3_sp3_1 C20 C18 C19 H10 60.000 10.0 3 +9N9 sp3_sp3_2 C15 C16 C18 C19 180.000 10.0 3 +9N9 sp3_sp3_3 C14 C15 C16 C18 180.000 10.0 3 +9N9 sp3_sp3_4 C17 C10 C16 C18 180.000 10.0 3 +9N9 sp3_sp3_5 C9 C14 C15 C16 -60.000 10.0 3 +9N9 sp3_sp3_6 C15 C14 C9 C8 180.000 10.0 3 +9N9 sp3_sp3_7 C17 C10 C9 C8 -60.000 10.0 3 +9N9 sp3_sp3_8 C9 C10 C17 H19 180.000 10.0 3 +9N9 sp3_sp3_9 C17 C10 C11 C12 -60.000 10.0 3 +9N9 sp2_sp2_2 C4 C5 C6 C7 180.000 5.0 2 +9N9 sp2_sp3_4 C6 C5 C C1 180.000 20.0 6 +9N9 sp2_sp3_5 C6 C5 C4 C3 180.000 20.0 6 +9N9 sp3_sp3_10 C10 C11 C12 C13 -60.000 10.0 3 +9N9 sp3_sp3_11 C11 C12 C13 C8 60.000 10.0 3 +9N9 sp3_sp3_12 C5 C C1 O1 180.000 10.0 3 +9N9 sp3_sp3_13 C2 C3 O H32 180.000 10.0 3 +9N9 sp3_sp3_14 C2 C1 O1 H36 180.000 10.0 3 +9N9 sp2_sp2_3 C5 C6 C7 C8 180.000 5.0 2 +9N9 sp2_sp3_6 C21 C2 C3 O -60.000 20.0 6 +9N9 sp2_sp2_4 C3 C2 C21 H33 180.000 5.0 2 +9N9 sp2_sp3_7 C21 C2 C1 O1 -60.000 20.0 6 +9N9 sp3_sp3_15 O C3 C4 C5 180.000 10.0 3 +9N9 sp2_sp3_8 C22 C20 C18 C19 0.000 20.0 6 +9N9 sp2_sp2_5 C23 C24 C25 C26 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -348,72 +419,98 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -9N9 chir_1 C18 C20 C16 C19 positive -9N9 chir_2 C16 C10 C18 C15 negative -9N9 chir_3 C9 C8 C10 C14 negative -9N9 chir_4 C10 C9 C16 C11 negative -9N9 chir_5 C3 O C2 C4 negative -9N9 chir_6 C1 O1 C2 C negative +9N9 chir_1 C18 C20 C16 C19 positive +9N9 chir_2 C16 C10 C18 C15 negative +9N9 chir_3 C9 C8 C10 C14 negative +9N9 chir_4 C10 C9 C16 C11 negative +9N9 chir_5 C3 O C2 C4 negative +9N9 chir_6 C1 O1 C2 C negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -9N9 plan-1 C13 0.020 -9N9 plan-1 C7 0.020 -9N9 plan-1 C8 0.020 -9N9 plan-1 C9 0.020 -9N9 plan-2 C 0.020 -9N9 plan-2 C4 0.020 -9N9 plan-2 C5 0.020 -9N9 plan-2 C6 0.020 -9N9 plan-3 C5 0.020 -9N9 plan-3 C6 0.020 -9N9 plan-3 C7 0.020 -9N9 plan-3 H2 0.020 -9N9 plan-4 C1 0.020 -9N9 plan-4 C2 0.020 -9N9 plan-4 C21 0.020 -9N9 plan-4 C3 0.020 -9N9 plan-5 C18 0.020 -9N9 plan-5 C20 0.020 -9N9 plan-5 C22 0.020 -9N9 plan-5 O2 0.020 -9N9 plan-6 C23 0.020 -9N9 plan-6 C24 0.020 -9N9 plan-6 C25 0.020 -9N9 plan-6 H4 0.020 -9N9 plan-7 C24 0.020 -9N9 plan-7 C25 0.020 -9N9 plan-7 C26 0.020 -9N9 plan-7 H5 0.020 -9N9 plan-8 C6 0.020 -9N9 plan-8 C7 0.020 -9N9 plan-8 C8 0.020 -9N9 plan-8 H28 0.020 -9N9 plan-9 C2 0.020 -9N9 plan-9 C21 0.020 -9N9 plan-9 H33 0.020 -9N9 plan-9 H34 0.020 +9N9 plan-1 C13 0.020 +9N9 plan-1 C7 0.020 +9N9 plan-1 C8 0.020 +9N9 plan-1 C9 0.020 +9N9 plan-2 C 0.020 +9N9 plan-2 C4 0.020 +9N9 plan-2 C5 0.020 +9N9 plan-2 C6 0.020 +9N9 plan-3 C5 0.020 +9N9 plan-3 C6 0.020 +9N9 plan-3 C7 0.020 +9N9 plan-3 H2 0.020 +9N9 plan-4 C1 0.020 +9N9 plan-4 C2 0.020 +9N9 plan-4 C21 0.020 +9N9 plan-4 C3 0.020 +9N9 plan-5 C18 0.020 +9N9 plan-5 C20 0.020 +9N9 plan-5 C22 0.020 +9N9 plan-5 O2 0.020 +9N9 plan-6 C23 0.020 +9N9 plan-6 C24 0.020 +9N9 plan-6 C25 0.020 +9N9 plan-6 H4 0.020 +9N9 plan-7 C24 0.020 +9N9 plan-7 C25 0.020 +9N9 plan-7 C26 0.020 +9N9 plan-7 H5 0.020 +9N9 plan-8 C6 0.020 +9N9 plan-8 C7 0.020 +9N9 plan-8 C8 0.020 +9N9 plan-8 H28 0.020 +9N9 plan-9 C2 0.020 +9N9 plan-9 C21 0.020 +9N9 plan-9 H33 0.020 +9N9 plan-9 H34 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9N9 ring-1 C8 NO +9N9 ring-1 C9 NO +9N9 ring-1 C10 NO +9N9 ring-1 C11 NO +9N9 ring-1 C12 NO +9N9 ring-1 C13 NO +9N9 ring-2 C16 NO +9N9 ring-2 C15 NO +9N9 ring-2 C14 NO +9N9 ring-2 C9 NO +9N9 ring-2 C10 NO +9N9 ring-3 C5 NO +9N9 ring-3 C2 NO +9N9 ring-3 C4 NO +9N9 ring-3 C NO +9N9 ring-3 C3 NO +9N9 ring-3 C1 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -9N9 SMILES ACDLabs 12.01 C2(\C1CCC(C(C(=O)C#C[C@H]=CC)C)C1(CCC2)C)=C/C=C3\CC(/C(C(C3)O)=C)O -9N9 InChI InChI 1.03 InChI=1S/C27H36O3/c1-5-6-7-10-24(28)18(2)22-13-14-23-21(9-8-15-27(22,23)4)12-11-20-16-25(29)19(3)26(30)17-20/h5-6,11-12,18,22-23,25-26,29-30H,3,8-9,13-17H2,1-2,4H3/b6-5+,21-12+/t18-,22+,23-,25+,26+,27+/m0/s1 -9N9 InChIKey InChI 1.03 LQJPGHNFADIMOG-QHQWRQFTSA-N -9N9 SMILES_CANONICAL CACTVS 3.385 C\C=C\C#CC(=O)[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3/C[C@@H](O)C(=C)[C@H](O)C3 -9N9 SMILES CACTVS 3.385 CC=CC#CC(=O)[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3 -9N9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C/C=C/C#CC(=O)[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C -9N9 SMILES "OpenEye OEToolkits" 2.0.6 CC=CC#CC(=O)C(C)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C +9N9 SMILES ACDLabs 12.01 "C2(\C1CCC(C(C(=O)C#C[C@H]=CC)C)C1(CCC2)C)=C/C=C3\CC(/C(C(C3)O)=C)O" +9N9 InChI InChI 1.03 "InChI=1S/C27H36O3/c1-5-6-7-10-24(28)18(2)22-13-14-23-21(9-8-15-27(22,23)4)12-11-20-16-25(29)19(3)26(30)17-20/h5-6,11-12,18,22-23,25-26,29-30H,3,8-9,13-17H2,1-2,4H3/b6-5+,21-12+/t18-,22+,23-,25+,26+,27+/m0/s1" +9N9 InChIKey InChI 1.03 LQJPGHNFADIMOG-QHQWRQFTSA-N +9N9 SMILES_CANONICAL CACTVS 3.385 "C\C=C\C#CC(=O)[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3/C[C@@H](O)C(=C)[C@H](O)C3" +9N9 SMILES CACTVS 3.385 "CC=CC#CC(=O)[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3" +9N9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C/C=C/C#CC(=O)[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C" +9N9 SMILES "OpenEye OEToolkits" 2.0.6 "CC=CC#CC(=O)C(C)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -9N9 acedrg 243 "dictionary generator" -9N9 acedrg_database 11 "data source" -9N9 rdkit 2017.03.2 "Chemoinformatics tool" -9N9 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9N9 acedrg 326 "dictionary generator" +9N9 acedrg_database 12 "data source" +9N9 rdkit 2023.03.3 "Chemoinformatics tool" +9N9 servalcat 0.4.120 'optimization tool' diff --git a/9/9OG.cif b/9/9OG.cif index a01fa393c..5f6b7e0f2 100644 --- a/9/9OG.cif +++ b/9/9OG.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,119 +7,170 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -9OG 9OG 4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)benzonitrile NON-POLYMER 44 24 . -# +9OG 9OG "4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)benzonitrile" NON-POLYMER 44 24 . + data_comp_9OG -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9OG C14 C CH2 0 60.092 29.699 -183.835 -9OG C12 C CH2 0 61.821 29.496 -185.568 -9OG C11 C CH3 0 66.255 33.610 -188.522 -9OG C10 C CR66 0 65.265 30.175 -187.080 -9OG C15 C CH2 0 60.098 28.263 -183.315 -9OG N28 N NSP 0 54.192 26.661 -180.146 -9OG C27 C CSP 0 55.193 26.917 -180.649 -9OG C24 C CR6 0 56.422 27.255 -181.320 -9OG C23 C CR16 0 57.594 27.410 -180.591 -9OG C22 C CR16 0 58.763 27.732 -181.235 -9OG C25 C CR16 0 56.439 27.425 -182.698 -9OG C26 C CR16 0 57.628 27.750 -183.333 -9OG C21 C CR6 0 58.807 27.908 -182.614 -9OG N13 N NT1 0 61.416 30.131 -184.323 -9OG C08 C CR6 0 62.998 30.176 -186.223 -9OG C07 C CR16 0 62.878 31.539 -186.602 -9OG C09 C CR16 0 64.178 29.520 -186.465 -9OG C05 C CR66 0 65.146 31.549 -187.463 -9OG C06 C CR16 0 63.911 32.204 -187.199 -9OG N01 N NRD6 0 66.422 29.451 -187.292 -9OG C02 C CR6 0 67.453 30.056 -187.871 -9OG N02 N NH2 0 68.573 29.325 -188.066 -9OG C03 C CR16 0 67.413 31.423 -188.280 -9OG C04 C CR6 0 66.282 32.169 -188.086 -9OG H1 H H 0 59.807 30.298 -183.111 -9OG H2 H H 0 59.437 29.773 -184.562 -9OG H3 H H 0 61.067 29.503 -186.196 -9OG H4 H H 0 62.055 28.560 -185.389 -9OG H5 H H 0 65.451 33.780 -189.044 -9OG H6 H H 0 67.035 33.811 -189.068 -9OG H7 H H 0 66.255 34.190 -187.741 -9OG H8 H H 0 60.849 28.149 -182.694 -9OG H9 H H 0 60.235 27.649 -184.068 -9OG H10 H H 0 57.591 27.296 -179.657 -9OG H11 H H 0 59.554 27.836 -180.732 -9OG H12 H H 0 55.651 27.322 -183.202 -9OG H13 H H 0 57.638 27.866 -184.268 -9OG H14 H H 0 62.027 29.944 -183.702 -9OG H16 H H 0 62.071 31.993 -186.438 -9OG H17 H H 0 64.262 28.627 -186.220 -9OG H18 H H 0 63.800 33.108 -187.438 -9OG H19 H H 0 68.515 28.520 -188.411 -9OG H20 H H 0 69.355 29.657 -187.849 -9OG H21 H H 0 68.164 31.821 -188.688 +9OG C14 C1 C CH2 0 -1.846 -0.413 1.227 +9OG C12 C2 C CH2 0 -0.717 -0.761 -0.997 +9OG C11 C3 C CH3 0 5.183 -1.337 -4.209 +9OG C10 C4 C CR66 0 2.156 0.719 -3.011 +9OG C15 C5 C CH2 0 -1.624 0.050 2.667 +9OG N28 N1 N NSP 0 -7.445 0.149 6.344 +9OG C27 C6 C CSP 0 -6.478 0.131 5.735 +9OG C24 C7 C CR6 0 -5.260 0.108 4.967 +9OG C23 C8 C CR16 0 -4.888 1.217 4.224 +9OG C22 C9 C CR16 0 -3.726 1.192 3.494 +9OG C25 C10 C CR16 0 -4.460 -1.023 4.969 +9OG C26 C11 C CR16 0 -3.293 -1.035 4.229 +9OG C21 C12 C CR6 0 -2.903 0.069 3.478 +9OG N13 N2 N N31 0 -0.627 -0.258 0.397 +9OG C08 C13 C CR6 0 0.579 -0.635 -1.763 +9OG C07 C14 C CR16 0 1.400 -1.731 -1.949 +9OG C09 C15 C CR16 0 0.956 0.576 -2.290 +9OG C05 C16 C CR66 0 3.000 -0.410 -3.200 +9OG C06 C17 C CR16 0 2.573 -1.642 -2.640 +9OG N01 N3 N N20 0 2.471 1.961 -3.510 +9OG C02 C18 C CR6 0 3.600 2.103 -4.191 +9OG N02 N4 N NH2 0 3.895 3.333 -4.677 +9OG C03 C19 C CR16 0 4.485 1.026 -4.420 +9OG C04 C20 C CR6 0 4.213 -0.212 -3.940 +9OG H1 H1 H H 0 -2.119 -1.356 1.235 +9OG H2 H2 H H 0 -2.577 0.111 0.833 +9OG H3 H3 H H 0 -0.990 -1.707 -0.980 +9OG H4 H4 H H 0 -1.417 -0.258 -1.472 +9OG H5 H5 H H 0 5.387 -1.802 -3.382 +9OG H6 H6 H H 0 6.010 -0.993 -4.584 +9OG H7 H7 H H 0 4.790 -1.965 -4.835 +9OG H8 H8 H H 0 -1.235 0.948 2.654 +9OG H9 H9 H H 0 -0.977 -0.548 3.095 +9OG H10 H10 H H 0 -5.429 1.990 4.219 +9OG H11 H11 H H 0 -3.480 1.951 2.990 +9OG H12 H12 H H 0 -4.706 -1.781 5.472 +9OG H13 H13 H H 0 -2.750 -1.807 4.232 +9OG H14 H14 H H 0 -0.401 0.600 0.370 +9OG H16 H16 H H 0 1.142 -2.565 -1.588 +9OG H17 H17 H H 0 0.395 1.330 -2.166 +9OG H18 H18 H H 0 3.100 -2.415 -2.740 +9OG H19 H19 H H 0 3.347 4.002 -4.535 +9OG H20 H20 H H 0 4.632 3.469 -5.133 +9OG H21 H21 H H 0 5.280 1.163 -4.907 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9OG C14 C(CC[6a]HH)(NCH)(H)2 +9OG C12 C(C[6a]C[6a]2)(NCH)(H)2 +9OG C11 C(C[6a]C[6a,6a]C[6a])(H)3 +9OG C10 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +9OG C15 C(C[6a]C[6a]2)(CHHN)(H)2 +9OG N28 N(CC[6a]) +9OG C27 C(C[6a]C[6a]2)(N) +9OG C24 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +9OG C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +9OG C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +9OG C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +9OG C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +9OG C21 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +9OG N13 N(CC[6a]HH)(CCHH)(H) +9OG C08 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CHHN){1|C<3>,1|H<1>,1|N<2>} +9OG C07 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +9OG C09 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(H){1|H<1>,3|C<3>} +9OG C05 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>} +9OG C06 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|C<4>} +9OG N01 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N){2|H<1>,3|C<3>} +9OG C02 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(NHH){1|C<4>,2|C<3>} +9OG N02 N(C[6a]C[6a]N[6a])(H)2 +9OG C03 C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]N)(H){2|C<3>} +9OG C04 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CH3){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +9OG H1 H(CCHN) +9OG H2 H(CCHN) +9OG H3 H(CC[6a]HN) +9OG H4 H(CC[6a]HN) +9OG H5 H(CC[6a]HH) +9OG H6 H(CC[6a]HH) +9OG H7 H(CC[6a]HH) +9OG H8 H(CC[6a]CH) +9OG H9 H(CC[6a]CH) +9OG H10 H(C[6a]C[6a]2) +9OG H11 H(C[6a]C[6a]2) +9OG H12 H(C[6a]C[6a]2) +9OG H13 H(C[6a]C[6a]2) +9OG H14 H(NCC) +9OG H16 H(C[6a]C[6a]2) +9OG H17 H(C[6a]C[6a,6a]C[6a]) +9OG H18 H(C[6a]C[6a,6a]C[6a]) +9OG H19 H(NC[6a]H) +9OG H20 H(NC[6a]H) +9OG H21 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9OG C02 N02 SINGLE n 1.351 0.0187 1.351 0.0187 -9OG C02 C03 DOUBLE y 1.424 0.0118 1.424 0.0118 -9OG C03 C04 SINGLE y 1.357 0.0169 1.357 0.0169 -9OG N01 C02 SINGLE y 1.325 0.0100 1.325 0.0100 -9OG C11 C04 SINGLE n 1.502 0.0139 1.502 0.0139 -9OG C05 C04 DOUBLE y 1.430 0.0100 1.430 0.0100 -9OG C10 N01 DOUBLE y 1.375 0.0112 1.375 0.0112 -9OG C10 C05 SINGLE y 1.424 0.0100 1.424 0.0100 -9OG C05 C06 SINGLE y 1.417 0.0100 1.417 0.0100 -9OG C10 C09 SINGLE y 1.407 0.0100 1.407 0.0100 -9OG C07 C06 DOUBLE y 1.363 0.0100 1.363 0.0100 -9OG C08 C09 DOUBLE y 1.368 0.0100 1.368 0.0100 -9OG C08 C07 SINGLE y 1.417 0.0100 1.417 0.0100 -9OG C12 C08 SINGLE n 1.506 0.0191 1.506 0.0191 -9OG C12 N13 SINGLE n 1.454 0.0100 1.454 0.0100 -9OG C14 N13 SINGLE n 1.471 0.0137 1.471 0.0137 -9OG C14 C15 SINGLE n 1.525 0.0180 1.525 0.0180 -9OG C15 C21 SINGLE n 1.511 0.0100 1.511 0.0100 -9OG C25 C26 SINGLE y 1.383 0.0100 1.383 0.0100 -9OG C26 C21 DOUBLE y 1.385 0.0110 1.385 0.0110 -9OG C24 C25 DOUBLE y 1.386 0.0100 1.386 0.0100 -9OG C22 C21 SINGLE y 1.385 0.0110 1.385 0.0110 -9OG C27 C24 SINGLE n 1.441 0.0112 1.441 0.0112 -9OG C24 C23 SINGLE y 1.386 0.0100 1.386 0.0100 -9OG C23 C22 DOUBLE y 1.369 0.0100 1.369 0.0100 -9OG N28 C27 TRIPLE n 1.149 0.0200 1.149 0.0200 -9OG C14 H1 SINGLE n 1.089 0.0100 0.982 0.0143 -9OG C14 H2 SINGLE n 1.089 0.0100 0.982 0.0143 -9OG C12 H3 SINGLE n 1.089 0.0100 0.981 0.0172 -9OG C12 H4 SINGLE n 1.089 0.0100 0.981 0.0172 -9OG C11 H5 SINGLE n 1.089 0.0100 0.973 0.0200 -9OG C11 H6 SINGLE n 1.089 0.0100 0.973 0.0200 -9OG C11 H7 SINGLE n 1.089 0.0100 0.973 0.0200 -9OG C15 H8 SINGLE n 1.089 0.0100 0.981 0.0158 -9OG C15 H9 SINGLE n 1.089 0.0100 0.981 0.0158 -9OG C23 H10 SINGLE n 1.082 0.0130 0.941 0.0168 -9OG C22 H11 SINGLE n 1.082 0.0130 0.943 0.0173 -9OG C25 H12 SINGLE n 1.082 0.0130 0.941 0.0168 -9OG C26 H13 SINGLE n 1.082 0.0130 0.943 0.0173 -9OG N13 H14 SINGLE n 1.036 0.0160 0.890 0.0200 -9OG C07 H16 SINGLE n 1.082 0.0130 0.941 0.0105 -9OG C09 H17 SINGLE n 1.082 0.0130 0.930 0.0100 -9OG C06 H18 SINGLE n 1.082 0.0130 0.943 0.0175 -9OG N02 H19 SINGLE n 1.016 0.0100 0.877 0.0200 -9OG N02 H20 SINGLE n 1.016 0.0100 0.877 0.0200 -9OG C03 H21 SINGLE n 1.082 0.0130 0.943 0.0168 +9OG C02 N02 SINGLE n 1.351 0.0115 1.351 0.0115 +9OG C02 C03 DOUBLE y 1.410 0.0179 1.410 0.0179 +9OG C03 C04 SINGLE y 1.351 0.0126 1.351 0.0126 +9OG N01 C02 SINGLE y 1.326 0.0100 1.326 0.0100 +9OG C11 C04 SINGLE n 1.501 0.0141 1.501 0.0141 +9OG C05 C04 DOUBLE y 1.429 0.0100 1.429 0.0100 +9OG C10 N01 DOUBLE y 1.376 0.0100 1.376 0.0100 +9OG C10 C05 SINGLE y 1.423 0.0100 1.423 0.0100 +9OG C05 C06 SINGLE y 1.415 0.0100 1.415 0.0100 +9OG C10 C09 SINGLE y 1.408 0.0100 1.408 0.0100 +9OG C07 C06 DOUBLE y 1.363 0.0117 1.363 0.0117 +9OG C08 C09 DOUBLE y 1.373 0.0112 1.373 0.0112 +9OG C08 C07 SINGLE y 1.377 0.0200 1.377 0.0200 +9OG C12 C08 SINGLE n 1.508 0.0100 1.508 0.0100 +9OG C12 N13 SINGLE n 1.471 0.0194 1.471 0.0194 +9OG C14 N13 SINGLE n 1.464 0.0200 1.464 0.0200 +9OG C14 C15 SINGLE n 1.522 0.0182 1.522 0.0182 +9OG C15 C21 SINGLE n 1.511 0.0105 1.511 0.0105 +9OG C25 C26 SINGLE y 1.382 0.0100 1.382 0.0100 +9OG C26 C21 DOUBLE y 1.390 0.0116 1.390 0.0116 +9OG C24 C25 DOUBLE y 1.386 0.0113 1.386 0.0113 +9OG C22 C21 SINGLE y 1.390 0.0116 1.390 0.0116 +9OG C27 C24 SINGLE n 1.440 0.0107 1.440 0.0107 +9OG C24 C23 SINGLE y 1.386 0.0113 1.386 0.0113 +9OG C23 C22 DOUBLE y 1.372 0.0100 1.372 0.0100 +9OG N28 C27 TRIPLE n 1.143 0.0104 1.143 0.0104 +9OG C14 H1 SINGLE n 1.092 0.0100 0.981 0.0146 +9OG C14 H2 SINGLE n 1.092 0.0100 0.981 0.0146 +9OG C12 H3 SINGLE n 1.092 0.0100 0.983 0.0132 +9OG C12 H4 SINGLE n 1.092 0.0100 0.983 0.0132 +9OG C11 H5 SINGLE n 1.092 0.0100 0.970 0.0185 +9OG C11 H6 SINGLE n 1.092 0.0100 0.970 0.0185 +9OG C11 H7 SINGLE n 1.092 0.0100 0.970 0.0185 +9OG C15 H8 SINGLE n 1.092 0.0100 0.979 0.0139 +9OG C15 H9 SINGLE n 1.092 0.0100 0.979 0.0139 +9OG C23 H10 SINGLE n 1.085 0.0150 0.943 0.0163 +9OG C22 H11 SINGLE n 1.085 0.0150 0.944 0.0143 +9OG C25 H12 SINGLE n 1.085 0.0150 0.943 0.0163 +9OG C26 H13 SINGLE n 1.085 0.0150 0.944 0.0143 +9OG N13 H14 SINGLE n 1.018 0.0520 0.885 0.0200 +9OG C07 H16 SINGLE n 1.085 0.0150 0.945 0.0100 +9OG C09 H17 SINGLE n 1.085 0.0150 0.948 0.0100 +9OG C06 H18 SINGLE n 1.085 0.0150 0.943 0.0187 +9OG N02 H19 SINGLE n 1.013 0.0120 0.875 0.0200 +9OG N02 H20 SINGLE n 1.013 0.0120 0.875 0.0200 +9OG C03 H21 SINGLE n 1.085 0.0150 0.942 0.0153 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -128,83 +178,84 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9OG N13 C14 C15 111.644 2.18 -9OG N13 C14 H1 109.402 1.50 -9OG N13 C14 H2 109.402 1.50 -9OG C15 C14 H1 109.189 1.50 -9OG C15 C14 H2 109.189 1.50 -9OG H1 C14 H2 108.162 1.50 -9OG C08 C12 N13 113.235 1.50 -9OG C08 C12 H3 108.726 1.50 -9OG C08 C12 H4 108.726 1.50 -9OG N13 C12 H3 108.965 1.50 -9OG N13 C12 H4 108.965 1.50 -9OG H3 C12 H4 107.860 1.50 -9OG C04 C11 H5 109.769 1.50 -9OG C04 C11 H6 109.769 1.50 -9OG C04 C11 H7 109.769 1.50 -9OG H5 C11 H6 109.180 1.50 -9OG H5 C11 H7 109.180 1.50 -9OG H6 C11 H7 109.180 1.50 -9OG N01 C10 C05 121.933 1.50 -9OG N01 C10 C09 118.430 1.50 -9OG C05 C10 C09 119.637 1.50 -9OG C14 C15 C21 112.139 1.84 -9OG C14 C15 H8 109.025 1.50 -9OG C14 C15 H9 109.025 1.50 -9OG C21 C15 H8 109.239 1.50 -9OG C21 C15 H9 109.239 1.50 -9OG H8 C15 H9 107.823 1.50 -9OG C24 C27 N28 177.968 1.50 -9OG C25 C24 C27 119.956 1.50 -9OG C25 C24 C23 120.088 1.50 -9OG C27 C24 C23 119.956 1.50 -9OG C24 C23 C22 119.818 1.50 -9OG C24 C23 H10 120.354 1.50 -9OG C22 C23 H10 119.828 1.50 -9OG C21 C22 C23 121.153 1.50 -9OG C21 C22 H11 119.348 1.50 -9OG C23 C22 H11 119.498 1.50 -9OG C26 C25 C24 119.818 1.50 -9OG C26 C25 H12 119.828 1.50 -9OG C24 C25 H12 120.354 1.50 -9OG C25 C26 C21 121.153 1.50 -9OG C25 C26 H13 119.498 1.50 -9OG C21 C26 H13 119.348 1.50 -9OG C15 C21 C26 121.016 1.50 -9OG C15 C21 C22 121.016 1.50 -9OG C26 C21 C22 117.969 1.50 -9OG C12 N13 C14 112.912 1.50 -9OG C12 N13 H14 107.963 3.00 -9OG C14 N13 H14 108.280 3.00 -9OG C09 C08 C07 119.051 1.50 -9OG C09 C08 C12 121.812 1.50 -9OG C07 C08 C12 119.137 1.79 -9OG C06 C07 C08 121.407 1.50 -9OG C06 C07 H16 119.331 1.50 -9OG C08 C07 H16 119.262 1.50 -9OG C10 C09 C08 120.934 1.50 -9OG C10 C09 H17 119.599 1.50 -9OG C08 C09 H17 119.468 1.50 -9OG C04 C05 C10 118.010 1.50 -9OG C04 C05 C06 123.954 1.50 -9OG C10 C05 C06 118.037 1.50 -9OG C05 C06 C07 120.930 1.50 -9OG C05 C06 H18 119.502 1.50 -9OG C07 C06 H18 119.572 1.50 -9OG C02 N01 C10 117.907 1.50 -9OG N02 C02 C03 119.976 1.50 -9OG N02 C02 N01 117.389 1.50 -9OG C03 C02 N01 122.635 1.50 -9OG C02 N02 H19 119.897 1.50 -9OG C02 N02 H20 119.897 1.50 -9OG H19 N02 H20 120.205 1.85 -9OG C02 C03 C04 120.451 1.50 -9OG C02 C03 H21 120.470 1.50 -9OG C04 C03 H21 119.079 1.50 -9OG C03 C04 C11 119.904 2.09 -9OG C03 C04 C05 119.064 1.50 -9OG C11 C04 C05 121.032 1.50 +9OG N13 C14 C15 110.731 2.06 +9OG N13 C14 H1 109.328 1.50 +9OG N13 C14 H2 109.328 1.50 +9OG C15 C14 H1 109.173 1.50 +9OG C15 C14 H2 109.173 1.50 +9OG H1 C14 H2 108.141 1.50 +9OG C08 C12 N13 113.118 1.50 +9OG C08 C12 H3 108.951 1.50 +9OG C08 C12 H4 108.951 1.50 +9OG N13 C12 H3 108.872 1.50 +9OG N13 C12 H4 108.872 1.50 +9OG H3 C12 H4 107.905 1.50 +9OG C04 C11 H5 109.753 1.50 +9OG C04 C11 H6 109.753 1.50 +9OG C04 C11 H7 109.753 1.50 +9OG H5 C11 H6 109.207 2.17 +9OG H5 C11 H7 109.207 2.17 +9OG H6 C11 H7 109.207 2.17 +9OG N01 C10 C05 121.932 1.50 +9OG N01 C10 C09 118.484 1.50 +9OG C05 C10 C09 119.584 1.50 +9OG C14 C15 C21 112.595 3.00 +9OG C14 C15 H8 108.963 1.50 +9OG C14 C15 H9 108.963 1.50 +9OG C21 C15 H8 109.203 1.50 +9OG C21 C15 H9 109.203 1.50 +9OG H8 C15 H9 107.848 1.76 +9OG C24 C27 N28 180.000 3.00 +9OG C25 C24 C27 119.958 1.50 +9OG C25 C24 C23 120.083 1.50 +9OG C27 C24 C23 119.958 1.50 +9OG C24 C23 C22 119.760 1.50 +9OG C24 C23 H10 120.359 1.50 +9OG C22 C23 H10 119.882 1.50 +9OG C21 C22 C23 121.181 1.50 +9OG C21 C22 H11 119.334 1.50 +9OG C23 C22 H11 119.485 1.50 +9OG C26 C25 C24 119.760 1.50 +9OG C26 C25 H12 119.882 1.50 +9OG C24 C25 H12 120.359 1.50 +9OG C25 C26 C21 121.181 1.50 +9OG C25 C26 H13 119.485 1.50 +9OG C21 C26 H13 119.334 1.50 +9OG C15 C21 C26 120.982 1.98 +9OG C15 C21 C22 120.982 1.98 +9OG C26 C21 C22 118.036 1.50 +9OG C12 N13 C14 112.626 3.00 +9OG C12 N13 H14 109.678 3.00 +9OG C14 N13 H14 108.653 3.00 +9OG C09 C08 C07 118.996 1.50 +9OG C09 C08 C12 120.677 3.00 +9OG C07 C08 C12 120.326 2.42 +9OG C06 C07 C08 121.196 1.50 +9OG C06 C07 H16 119.417 1.50 +9OG C08 C07 H16 119.387 1.50 +9OG C10 C09 C08 121.200 1.50 +9OG C10 C09 H17 119.479 1.50 +9OG C08 C09 H17 119.321 1.50 +9OG C04 C05 C10 118.082 1.50 +9OG C04 C05 C06 123.743 1.50 +9OG C10 C05 C06 118.175 1.50 +9OG C05 C06 C07 120.843 1.50 +9OG C05 C06 H18 119.599 1.50 +9OG C07 C06 H18 119.564 1.50 +9OG C02 N01 C10 118.090 2.05 +9OG N02 C02 C03 119.647 1.50 +9OG N02 C02 N01 117.948 1.50 +9OG C03 C02 N01 122.405 1.50 +9OG C02 N02 H19 119.708 3.00 +9OG C02 N02 H20 119.708 3.00 +9OG H19 N02 H20 120.585 3.00 +9OG C02 C03 C04 120.398 1.50 +9OG C02 C03 H21 120.480 1.50 +9OG C04 C03 H21 119.121 1.50 +9OG C03 C04 C11 119.948 3.00 +9OG C03 C04 C05 119.096 1.50 +9OG C11 C04 C05 120.956 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -215,31 +266,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9OG sp3_sp3_7 C15 C14 N13 C12 180.000 10.0 3 -9OG sp3_sp3_13 N13 C14 C15 C21 180.000 10.0 3 -9OG const_41 C24 C25 C26 C21 0.000 10.0 2 -9OG const_47 C15 C21 C26 C25 180.000 10.0 2 -9OG const_30 C06 C07 C08 C12 180.000 10.0 2 -9OG const_35 C12 C08 C09 C10 180.000 10.0 2 -9OG const_25 C05 C06 C07 C08 0.000 10.0 2 -9OG const_23 C04 C05 C06 C07 180.000 10.0 2 -9OG const_15 C11 C04 C05 C10 180.000 10.0 2 -9OG const_sp2_sp2_4 N02 C02 N01 C10 180.000 5.0 2 -9OG sp3_sp3_2 C08 C12 N13 C14 -60.000 10.0 3 -9OG sp2_sp3_8 C09 C08 C12 N13 -90.000 10.0 6 -9OG sp2_sp2_1 C03 C02 N02 H19 180.000 5.0 2 -9OG const_sp2_sp2_7 N02 C02 C03 C04 180.000 5.0 2 -9OG const_10 C02 C03 C04 C11 180.000 10.0 2 -9OG sp2_sp3_1 C03 C04 C11 H5 150.000 10.0 6 -9OG const_58 C08 C09 C10 N01 180.000 10.0 2 -9OG const_17 C04 C05 C10 N01 0.000 10.0 2 -9OG const_sp2_sp2_1 C05 C10 N01 C02 0.000 5.0 2 -9OG sp2_sp3_14 C26 C21 C15 C14 -90.000 10.0 6 -9OG other_tor_1 N28 C27 C24 C25 90.000 10.0 1 -9OG const_39 C27 C24 C25 C26 180.000 10.0 2 -9OG const_62 C22 C23 C24 C27 180.000 10.0 2 -9OG const_53 C21 C22 C23 C24 0.000 10.0 2 -9OG const_51 C15 C21 C22 C23 180.000 10.0 2 +9OG sp3_sp3_1 C15 C14 N13 C12 180.000 10.0 3 +9OG sp3_sp3_2 N13 C14 C15 C21 180.000 10.0 3 +9OG const_0 C24 C25 C26 C21 0.000 0.0 1 +9OG const_1 C15 C21 C26 C25 180.000 0.0 1 +9OG const_2 C06 C07 C08 C12 180.000 0.0 1 +9OG const_3 C12 C08 C09 C10 180.000 0.0 1 +9OG const_4 C05 C06 C07 C08 0.000 0.0 1 +9OG const_5 C04 C05 C06 C07 180.000 0.0 1 +9OG const_6 C11 C04 C05 C10 180.000 0.0 1 +9OG const_7 N02 C02 N01 C10 180.000 0.0 1 +9OG sp3_sp3_3 C08 C12 N13 C14 -60.000 10.0 3 +9OG sp2_sp3_1 C09 C08 C12 N13 -90.000 20.0 6 +9OG sp2_sp2_1 C03 C02 N02 H19 180.000 5.0 2 +9OG const_8 N02 C02 C03 C04 180.000 0.0 1 +9OG const_9 C02 C03 C04 C11 180.000 0.0 1 +9OG sp2_sp3_2 C03 C04 C11 H5 150.000 20.0 6 +9OG const_10 C08 C09 C10 N01 180.000 0.0 1 +9OG const_11 C04 C05 C10 N01 0.000 0.0 1 +9OG const_12 C05 C10 N01 C02 0.000 0.0 1 +9OG sp2_sp3_3 C26 C21 C15 C14 -90.000 20.0 6 +9OG const_13 C27 C24 C25 C26 180.000 0.0 1 +9OG const_14 C22 C23 C24 C27 180.000 0.0 1 +9OG const_15 C21 C22 C23 C24 0.000 0.0 1 +9OG const_16 C15 C21 C22 C23 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -248,64 +299,97 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -9OG chir_1 N13 C12 C14 H14 both +9OG chir_1 N13 C12 C14 H14 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -9OG plan-1 C02 0.020 -9OG plan-1 C03 0.020 -9OG plan-1 C04 0.020 -9OG plan-1 C05 0.020 -9OG plan-1 C06 0.020 -9OG plan-1 C07 0.020 -9OG plan-1 C08 0.020 -9OG plan-1 C09 0.020 -9OG plan-1 C10 0.020 -9OG plan-1 C11 0.020 -9OG plan-1 C12 0.020 -9OG plan-1 H16 0.020 -9OG plan-1 H17 0.020 -9OG plan-1 H18 0.020 -9OG plan-1 H21 0.020 -9OG plan-1 N01 0.020 -9OG plan-1 N02 0.020 -9OG plan-2 C15 0.020 -9OG plan-2 C21 0.020 -9OG plan-2 C22 0.020 -9OG plan-2 C23 0.020 -9OG plan-2 C24 0.020 -9OG plan-2 C25 0.020 -9OG plan-2 C26 0.020 -9OG plan-2 C27 0.020 -9OG plan-2 H10 0.020 -9OG plan-2 H11 0.020 -9OG plan-2 H12 0.020 -9OG plan-2 H13 0.020 -9OG plan-3 C02 0.020 -9OG plan-3 H19 0.020 -9OG plan-3 H20 0.020 -9OG plan-3 N02 0.020 +9OG plan-1 C15 0.020 +9OG plan-1 C21 0.020 +9OG plan-1 C22 0.020 +9OG plan-1 C23 0.020 +9OG plan-1 C24 0.020 +9OG plan-1 C25 0.020 +9OG plan-1 C26 0.020 +9OG plan-1 C27 0.020 +9OG plan-1 H10 0.020 +9OG plan-1 H11 0.020 +9OG plan-1 H12 0.020 +9OG plan-1 H13 0.020 +9OG plan-2 C04 0.020 +9OG plan-2 C05 0.020 +9OG plan-2 C06 0.020 +9OG plan-2 C07 0.020 +9OG plan-2 C08 0.020 +9OG plan-2 C09 0.020 +9OG plan-2 C10 0.020 +9OG plan-2 C12 0.020 +9OG plan-2 H16 0.020 +9OG plan-2 H17 0.020 +9OG plan-2 H18 0.020 +9OG plan-2 N01 0.020 +9OG plan-3 C02 0.020 +9OG plan-3 C03 0.020 +9OG plan-3 C04 0.020 +9OG plan-3 C05 0.020 +9OG plan-3 C06 0.020 +9OG plan-3 C09 0.020 +9OG plan-3 C10 0.020 +9OG plan-3 C11 0.020 +9OG plan-3 H21 0.020 +9OG plan-3 N01 0.020 +9OG plan-3 N02 0.020 +9OG plan-4 C02 0.020 +9OG plan-4 H19 0.020 +9OG plan-4 H20 0.020 +9OG plan-4 N02 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9OG ring-1 C24 YES +9OG ring-1 C23 YES +9OG ring-1 C22 YES +9OG ring-1 C25 YES +9OG ring-1 C26 YES +9OG ring-1 C21 YES +9OG ring-2 C10 YES +9OG ring-2 C08 YES +9OG ring-2 C07 YES +9OG ring-2 C09 YES +9OG ring-2 C05 YES +9OG ring-2 C06 YES +9OG ring-3 C10 YES +9OG ring-3 C05 YES +9OG ring-3 N01 YES +9OG ring-3 C02 YES +9OG ring-3 C03 YES +9OG ring-3 C04 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -9OG SMILES ACDLabs 12.01 C(Cc1ccc(C#N)cc1)NCc2ccc3c(c2)nc(N)cc3C -9OG InChI InChI 1.03 InChI=1S/C20H20N4/c1-14-10-20(22)24-19-11-17(6-7-18(14)19)13-23-9-8-15-2-4-16(12-21)5-3-15/h2-7,10-11,23H,8-9,13H2,1H3,(H2,22,24) -9OG InChIKey InChI 1.03 CNMLPDIDKJDXOA-UHFFFAOYSA-N -9OG SMILES_CANONICAL CACTVS 3.385 Cc1cc(N)nc2cc(CNCCc3ccc(cc3)C#N)ccc12 -9OG SMILES CACTVS 3.385 Cc1cc(N)nc2cc(CNCCc3ccc(cc3)C#N)ccc12 -9OG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1cc(nc2c1ccc(c2)CNCCc3ccc(cc3)C#N)N -9OG SMILES "OpenEye OEToolkits" 2.0.6 Cc1cc(nc2c1ccc(c2)CNCCc3ccc(cc3)C#N)N +9OG SMILES ACDLabs 12.01 "C(Cc1ccc(C#N)cc1)NCc2ccc3c(c2)nc(N)cc3C" +9OG InChI InChI 1.03 "InChI=1S/C20H20N4/c1-14-10-20(22)24-19-11-17(6-7-18(14)19)13-23-9-8-15-2-4-16(12-21)5-3-15/h2-7,10-11,23H,8-9,13H2,1H3,(H2,22,24)" +9OG InChIKey InChI 1.03 CNMLPDIDKJDXOA-UHFFFAOYSA-N +9OG SMILES_CANONICAL CACTVS 3.385 "Cc1cc(N)nc2cc(CNCCc3ccc(cc3)C#N)ccc12" +9OG SMILES CACTVS 3.385 "Cc1cc(N)nc2cc(CNCCc3ccc(cc3)C#N)ccc12" +9OG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc2c1ccc(c2)CNCCc3ccc(cc3)C#N)N" +9OG SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc2c1ccc(c2)CNCCc3ccc(cc3)C#N)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -9OG acedrg 243 "dictionary generator" -9OG acedrg_database 11 "data source" -9OG rdkit 2017.03.2 "Chemoinformatics tool" -9OG refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9OG acedrg 326 "dictionary generator" +9OG acedrg_database 12 "data source" +9OG rdkit 2023.03.3 "Chemoinformatics tool" +9OG servalcat 0.4.120 'optimization tool' diff --git a/9/9OJ.cif b/9/9OJ.cif index b27806320..da50a9789 100644 --- a/9/9OJ.cif +++ b/9/9OJ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,125 +7,179 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -9OJ 9OJ 4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile NON-POLYMER 47 25 . -# +9OJ 9OJ "4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile" NON-POLYMER 47 25 . + data_comp_9OJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9OJ N25 N NSP 0 53.534 25.636 -179.314 -9OJ C24 C CSP 0 54.541 25.891 -179.806 -9OJ C23 C CR6 0 55.777 26.239 -180.459 -9OJ C02 C CR6 0 56.743 27.022 -179.797 -9OJ C01 C CH3 0 56.531 27.529 -178.392 -9OJ C22 C CR16 0 56.018 25.792 -181.759 -9OJ C21 C CR16 0 57.190 26.112 -182.398 -9OJ C04 C CR6 0 58.165 26.883 -181.778 -9OJ C03 C CR16 0 57.924 27.330 -180.476 -9OJ C05 C CH2 0 59.452 27.231 -182.489 -9OJ C06 C CH2 0 59.327 28.516 -183.305 -9OJ N07 N NT1 0 60.621 28.969 -183.849 -9OJ C08 C CH2 0 61.121 28.146 -184.940 -9OJ C09 C CR6 0 62.280 28.776 -185.673 -9OJ C20 C CR16 0 63.503 28.163 -185.767 -9OJ C19 C CR66 0 64.574 28.769 -186.458 -9OJ C12 C CR66 0 64.390 30.047 -187.077 -9OJ C11 C CR16 0 63.111 30.658 -186.964 -9OJ C10 C CR16 0 62.096 30.043 -186.287 -9OJ N18 N NRD6 0 65.776 28.093 -186.511 -9OJ C16 C CR6 0 66.792 28.653 -187.159 -9OJ N17 N NH2 0 67.957 27.971 -187.195 -9OJ C15 C CR16 0 66.688 29.924 -187.801 -9OJ C13 C CR6 0 65.510 30.620 -187.769 -9OJ C14 C CH3 0 65.416 31.960 -188.450 -9OJ H1 H H 0 55.739 28.091 -178.366 -9OJ H2 H H 0 57.301 28.047 -178.108 -9OJ H3 H H 0 56.411 26.776 -177.790 -9OJ H4 H H 0 55.373 25.269 -182.202 -9OJ H5 H H 0 57.337 25.803 -183.277 -9OJ H6 H H 0 58.579 27.854 -180.044 -9OJ H7 H H 0 59.701 26.493 -183.087 -9OJ H8 H H 0 60.169 27.337 -181.828 -9OJ H9 H H 0 58.956 29.221 -182.731 -9OJ H10 H H 0 58.697 28.366 -184.043 -9OJ H11 H H 0 61.227 28.965 -183.196 -9OJ H13 H H 0 60.397 27.984 -185.582 -9OJ H14 H H 0 61.406 27.278 -184.582 -9OJ H15 H H 0 63.630 27.332 -185.368 -9OJ H16 H H 0 62.956 31.499 -187.359 -9OJ H17 H H 0 61.259 30.467 -186.225 -9OJ H18 H H 0 68.279 27.616 -186.461 -9OJ H19 H H 0 68.390 27.886 -187.954 -9OJ H20 H H 0 67.430 30.292 -188.252 -9OJ H21 H H 0 64.624 31.987 -189.014 -9OJ H22 H H 0 66.203 32.112 -189.002 -9OJ H23 H H 0 65.355 32.664 -187.782 +9OJ N25 N1 N NSP 0 -9.213 -1.677 -1.380 +9OJ C24 C1 C CSP 0 -8.156 -1.333 -1.112 +9OJ C23 C2 C CR6 0 -6.823 -0.901 -0.775 +9OJ C02 C3 C CR6 0 -6.123 -0.030 -1.624 +9OJ C01 C4 C CH3 0 -6.730 0.488 -2.906 +9OJ C22 C5 C CR16 0 -6.230 -1.357 0.404 +9OJ C21 C6 C CR16 0 -4.963 -0.954 0.739 +9OJ C04 C7 C CR6 0 -4.241 -0.088 -0.077 +9OJ C03 C8 C CR16 0 -4.845 0.359 -1.249 +9OJ C05 C9 C CH2 0 -2.841 0.352 0.296 +9OJ C06 C10 C CH2 0 -1.760 -0.526 -0.332 +9OJ N07 N2 N N31 0 -0.399 0.014 -0.098 +9OJ C08 C11 C CH2 0 0.728 -0.815 -0.591 +9OJ C09 C12 C CR6 0 2.082 -0.234 -0.259 +9OJ C20 C13 C CR16 0 2.805 -0.696 0.813 +9OJ C19 C14 C CR66 0 4.068 -0.162 1.129 +9OJ C12 C15 C CR66 0 4.612 0.878 0.324 +9OJ C11 C16 C CR16 0 3.832 1.324 -0.774 +9OJ C10 C17 C CR16 0 2.612 0.775 -1.040 +9OJ N18 N3 N N20 0 4.736 -0.671 2.217 +9OJ C16 C18 C CR6 0 5.927 -0.173 2.521 +9OJ N17 N4 N NH2 0 6.571 -0.686 3.597 +9OJ C15 C19 C CR16 0 6.528 0.861 1.768 +9OJ C13 C20 C CR6 0 5.903 1.387 0.687 +9OJ C14 C21 C CH3 0 6.579 2.491 -0.091 +9OJ H1 H1 H H 0 -7.051 -0.257 -3.442 +9OJ H2 H2 H H 0 -6.066 0.983 -3.417 +9OJ H3 H3 H H 0 -7.475 1.077 -2.697 +9OJ H4 H4 H H 0 -6.701 -1.943 0.972 +9OJ H5 H5 H H 0 -4.572 -1.268 1.538 +9OJ H6 H6 H H 0 -4.363 0.947 -1.814 +9OJ H7 H7 H H 0 -2.705 1.278 0.006 +9OJ H8 H8 H H 0 -2.742 0.330 1.270 +9OJ H9 H9 H H 0 -1.823 -1.429 0.049 +9OJ H10 H10 H H 0 -1.923 -0.591 -1.298 +9OJ H11 H11 H H 0 -0.336 0.818 -0.471 +9OJ H13 H13 H H 0 0.659 -1.715 -0.199 +9OJ H14 H14 H H 0 0.652 -0.908 -1.567 +9OJ H15 H15 H H 0 2.445 -1.388 1.351 +9OJ H16 H16 H H 0 4.152 2.009 -1.334 +9OJ H17 H17 H H 0 2.116 1.093 -1.778 +9OJ H18 H18 H H 0 6.199 -1.327 4.064 +9OJ H19 H19 H H 0 7.361 -0.384 3.832 +9OJ H20 H20 H H 0 7.376 1.190 2.012 +9OJ H21 H21 H H 0 6.573 2.279 -1.037 +9OJ H22 H22 H H 0 7.500 2.598 0.198 +9OJ H23 H23 H H 0 6.105 3.326 0.049 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9OJ N25 N(CC[6a]) +9OJ C24 C(C[6a]C[6a]2)(N) +9OJ C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +9OJ C02 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<3>,1|C<4>,1|H<1>} +9OJ C01 C(C[6a]C[6a]2)(H)3 +9OJ C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|C<4>} +9OJ C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +9OJ C04 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|C<4>,1|H<1>} +9OJ C03 C[6a](C[6a]C[6a]C)2(H){1|C<2>,1|C<3>,1|H<1>} +9OJ C05 C(C[6a]C[6a]2)(CHHN)(H)2 +9OJ C06 C(CC[6a]HH)(NCH)(H)2 +9OJ N07 N(CC[6a]HH)(CCHH)(H) +9OJ C08 C(C[6a]C[6a]2)(NCH)(H)2 +9OJ C09 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CHHN){1|C<3>,1|H<1>,1|N<2>} +9OJ C20 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(H){1|H<1>,3|C<3>} +9OJ C19 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +9OJ C12 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>} +9OJ C11 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|C<4>} +9OJ C10 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +9OJ N18 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N){2|H<1>,3|C<3>} +9OJ C16 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(NHH){1|C<4>,2|C<3>} +9OJ N17 N(C[6a]C[6a]N[6a])(H)2 +9OJ C15 C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]N)(H){2|C<3>} +9OJ C13 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CH3){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +9OJ C14 C(C[6a]C[6a,6a]C[6a])(H)3 +9OJ H1 H(CC[6a]HH) +9OJ H2 H(CC[6a]HH) +9OJ H3 H(CC[6a]HH) +9OJ H4 H(C[6a]C[6a]2) +9OJ H5 H(C[6a]C[6a]2) +9OJ H6 H(C[6a]C[6a]2) +9OJ H7 H(CC[6a]CH) +9OJ H8 H(CC[6a]CH) +9OJ H9 H(CCHN) +9OJ H10 H(CCHN) +9OJ H11 H(NCC) +9OJ H13 H(CC[6a]HN) +9OJ H14 H(CC[6a]HN) +9OJ H15 H(C[6a]C[6a,6a]C[6a]) +9OJ H16 H(C[6a]C[6a,6a]C[6a]) +9OJ H17 H(C[6a]C[6a]2) +9OJ H18 H(NC[6a]H) +9OJ H19 H(NC[6a]H) +9OJ H20 H(C[6a]C[6a]2) +9OJ H21 H(CC[6a]HH) +9OJ H22 H(CC[6a]HH) +9OJ H23 H(CC[6a]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9OJ C16 N17 SINGLE n 1.351 0.0187 1.351 0.0187 -9OJ C16 C15 SINGLE y 1.424 0.0118 1.424 0.0118 -9OJ C15 C13 DOUBLE y 1.357 0.0169 1.357 0.0169 -9OJ N18 C16 DOUBLE y 1.325 0.0100 1.325 0.0100 -9OJ C13 C14 SINGLE n 1.502 0.0139 1.502 0.0139 -9OJ C12 C13 SINGLE y 1.430 0.0100 1.430 0.0100 -9OJ C19 N18 SINGLE y 1.375 0.0112 1.375 0.0112 -9OJ C19 C12 SINGLE y 1.424 0.0100 1.424 0.0100 -9OJ C12 C11 DOUBLE y 1.417 0.0100 1.417 0.0100 -9OJ C20 C19 DOUBLE y 1.407 0.0100 1.407 0.0100 -9OJ C11 C10 SINGLE y 1.363 0.0100 1.363 0.0100 -9OJ C09 C20 SINGLE y 1.368 0.0100 1.368 0.0100 -9OJ C09 C10 DOUBLE y 1.417 0.0100 1.417 0.0100 -9OJ C08 C09 SINGLE n 1.506 0.0191 1.506 0.0191 -9OJ N07 C08 SINGLE n 1.454 0.0100 1.454 0.0100 -9OJ C06 N07 SINGLE n 1.471 0.0137 1.471 0.0137 -9OJ C05 C06 SINGLE n 1.525 0.0180 1.525 0.0180 -9OJ C04 C05 SINGLE n 1.511 0.0100 1.511 0.0100 -9OJ C21 C04 DOUBLE y 1.385 0.0110 1.385 0.0110 -9OJ C22 C21 SINGLE y 1.369 0.0100 1.369 0.0100 -9OJ C04 C03 SINGLE y 1.394 0.0100 1.394 0.0100 -9OJ C23 C22 DOUBLE y 1.392 0.0100 1.392 0.0100 -9OJ C02 C03 DOUBLE y 1.393 0.0100 1.393 0.0100 -9OJ C23 C02 SINGLE y 1.397 0.0144 1.397 0.0144 -9OJ C24 C23 SINGLE n 1.440 0.0102 1.440 0.0102 -9OJ C02 C01 SINGLE n 1.506 0.0112 1.506 0.0112 -9OJ N25 C24 TRIPLE n 1.149 0.0200 1.149 0.0200 -9OJ C01 H1 SINGLE n 1.089 0.0100 0.971 0.0135 -9OJ C01 H2 SINGLE n 1.089 0.0100 0.971 0.0135 -9OJ C01 H3 SINGLE n 1.089 0.0100 0.971 0.0135 -9OJ C22 H4 SINGLE n 1.082 0.0130 0.941 0.0168 -9OJ C21 H5 SINGLE n 1.082 0.0130 0.943 0.0173 -9OJ C03 H6 SINGLE n 1.082 0.0130 0.944 0.0155 -9OJ C05 H7 SINGLE n 1.089 0.0100 0.981 0.0158 -9OJ C05 H8 SINGLE n 1.089 0.0100 0.981 0.0158 -9OJ C06 H9 SINGLE n 1.089 0.0100 0.982 0.0143 -9OJ C06 H10 SINGLE n 1.089 0.0100 0.982 0.0143 -9OJ N07 H11 SINGLE n 1.036 0.0160 0.890 0.0200 -9OJ C08 H13 SINGLE n 1.089 0.0100 0.981 0.0172 -9OJ C08 H14 SINGLE n 1.089 0.0100 0.981 0.0172 -9OJ C20 H15 SINGLE n 1.082 0.0130 0.930 0.0100 -9OJ C11 H16 SINGLE n 1.082 0.0130 0.943 0.0175 -9OJ C10 H17 SINGLE n 1.082 0.0130 0.941 0.0105 -9OJ N17 H18 SINGLE n 1.016 0.0100 0.877 0.0200 -9OJ N17 H19 SINGLE n 1.016 0.0100 0.877 0.0200 -9OJ C15 H20 SINGLE n 1.082 0.0130 0.943 0.0168 -9OJ C14 H21 SINGLE n 1.089 0.0100 0.973 0.0200 -9OJ C14 H22 SINGLE n 1.089 0.0100 0.973 0.0200 -9OJ C14 H23 SINGLE n 1.089 0.0100 0.973 0.0200 +9OJ C16 N17 SINGLE n 1.351 0.0115 1.351 0.0115 +9OJ C16 C15 SINGLE y 1.410 0.0179 1.410 0.0179 +9OJ C15 C13 DOUBLE y 1.351 0.0126 1.351 0.0126 +9OJ N18 C16 DOUBLE y 1.326 0.0100 1.326 0.0100 +9OJ C13 C14 SINGLE n 1.501 0.0141 1.501 0.0141 +9OJ C12 C13 SINGLE y 1.429 0.0100 1.429 0.0100 +9OJ C19 N18 SINGLE y 1.376 0.0100 1.376 0.0100 +9OJ C19 C12 SINGLE y 1.423 0.0100 1.423 0.0100 +9OJ C12 C11 DOUBLE y 1.415 0.0100 1.415 0.0100 +9OJ C20 C19 DOUBLE y 1.408 0.0100 1.408 0.0100 +9OJ C11 C10 SINGLE y 1.363 0.0117 1.363 0.0117 +9OJ C09 C20 SINGLE y 1.373 0.0112 1.373 0.0112 +9OJ C09 C10 DOUBLE y 1.377 0.0200 1.377 0.0200 +9OJ C08 C09 SINGLE n 1.508 0.0100 1.508 0.0100 +9OJ N07 C08 SINGLE n 1.471 0.0194 1.471 0.0194 +9OJ C06 N07 SINGLE n 1.464 0.0200 1.464 0.0200 +9OJ C05 C06 SINGLE n 1.522 0.0182 1.522 0.0182 +9OJ C04 C05 SINGLE n 1.511 0.0105 1.511 0.0105 +9OJ C21 C04 DOUBLE y 1.390 0.0116 1.390 0.0116 +9OJ C22 C21 SINGLE y 1.372 0.0100 1.372 0.0100 +9OJ C04 C03 SINGLE y 1.390 0.0114 1.390 0.0114 +9OJ C23 C22 DOUBLE y 1.396 0.0100 1.396 0.0100 +9OJ C02 C03 DOUBLE y 1.386 0.0100 1.386 0.0100 +9OJ C23 C02 SINGLE y 1.402 0.0100 1.402 0.0100 +9OJ C24 C23 SINGLE n 1.442 0.0100 1.442 0.0100 +9OJ C02 C01 SINGLE n 1.507 0.0106 1.507 0.0106 +9OJ N25 C24 TRIPLE n 1.143 0.0104 1.143 0.0104 +9OJ C01 H1 SINGLE n 1.092 0.0100 0.972 0.0144 +9OJ C01 H2 SINGLE n 1.092 0.0100 0.972 0.0144 +9OJ C01 H3 SINGLE n 1.092 0.0100 0.972 0.0144 +9OJ C22 H4 SINGLE n 1.085 0.0150 0.943 0.0163 +9OJ C21 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +9OJ C03 H6 SINGLE n 1.085 0.0150 0.947 0.0147 +9OJ C05 H7 SINGLE n 1.092 0.0100 0.979 0.0139 +9OJ C05 H8 SINGLE n 1.092 0.0100 0.979 0.0139 +9OJ C06 H9 SINGLE n 1.092 0.0100 0.981 0.0146 +9OJ C06 H10 SINGLE n 1.092 0.0100 0.981 0.0146 +9OJ N07 H11 SINGLE n 1.018 0.0520 0.885 0.0200 +9OJ C08 H13 SINGLE n 1.092 0.0100 0.983 0.0132 +9OJ C08 H14 SINGLE n 1.092 0.0100 0.983 0.0132 +9OJ C20 H15 SINGLE n 1.085 0.0150 0.948 0.0100 +9OJ C11 H16 SINGLE n 1.085 0.0150 0.943 0.0187 +9OJ C10 H17 SINGLE n 1.085 0.0150 0.945 0.0100 +9OJ N17 H18 SINGLE n 1.013 0.0120 0.875 0.0200 +9OJ N17 H19 SINGLE n 1.013 0.0120 0.875 0.0200 +9OJ C15 H20 SINGLE n 1.085 0.0150 0.942 0.0153 +9OJ C14 H21 SINGLE n 1.092 0.0100 0.970 0.0185 +9OJ C14 H22 SINGLE n 1.092 0.0100 0.970 0.0185 +9OJ C14 H23 SINGLE n 1.092 0.0100 0.970 0.0185 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -134,89 +187,90 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9OJ C23 C24 N25 177.968 1.50 -9OJ C22 C23 C02 119.959 1.50 -9OJ C22 C23 C24 119.907 1.50 -9OJ C02 C23 C24 120.135 1.54 -9OJ C03 C02 C23 118.690 1.50 -9OJ C03 C02 C01 119.757 1.50 -9OJ C23 C02 C01 121.553 1.50 -9OJ C02 C01 H1 109.545 1.50 -9OJ C02 C01 H2 109.545 1.50 -9OJ C02 C01 H3 109.545 1.50 -9OJ H1 C01 H2 109.348 1.50 -9OJ H1 C01 H3 109.348 1.50 -9OJ H2 C01 H3 109.348 1.50 -9OJ C21 C22 C23 120.070 1.50 -9OJ C21 C22 H4 119.877 1.50 -9OJ C23 C22 H4 120.054 1.50 -9OJ C04 C21 C22 121.206 1.50 -9OJ C04 C21 H5 119.322 1.50 -9OJ C22 C21 H5 119.472 1.50 -9OJ C05 C04 C21 121.054 1.50 -9OJ C05 C04 C03 120.811 1.50 -9OJ C21 C04 C03 118.136 1.50 -9OJ C04 C03 C02 121.940 1.50 -9OJ C04 C03 H6 119.110 1.50 -9OJ C02 C03 H6 118.950 1.50 -9OJ C06 C05 C04 112.139 1.84 -9OJ C06 C05 H7 109.025 1.50 -9OJ C06 C05 H8 109.025 1.50 -9OJ C04 C05 H7 109.239 1.50 -9OJ C04 C05 H8 109.239 1.50 -9OJ H7 C05 H8 107.823 1.50 -9OJ N07 C06 C05 111.644 2.18 -9OJ N07 C06 H9 109.402 1.50 -9OJ N07 C06 H10 109.402 1.50 -9OJ C05 C06 H9 109.189 1.50 -9OJ C05 C06 H10 109.189 1.50 -9OJ H9 C06 H10 108.162 1.50 -9OJ C08 N07 C06 112.912 1.50 -9OJ C08 N07 H11 107.963 3.00 -9OJ C06 N07 H11 108.280 3.00 -9OJ C09 C08 N07 113.235 1.50 -9OJ C09 C08 H13 108.726 1.50 -9OJ C09 C08 H14 108.726 1.50 -9OJ N07 C08 H13 108.965 1.50 -9OJ N07 C08 H14 108.965 1.50 -9OJ H13 C08 H14 107.860 1.50 -9OJ C20 C09 C10 119.051 1.50 -9OJ C20 C09 C08 121.812 1.50 -9OJ C10 C09 C08 119.137 1.79 -9OJ C19 C20 C09 120.934 1.50 -9OJ C19 C20 H15 119.599 1.50 -9OJ C09 C20 H15 119.468 1.50 -9OJ N18 C19 C12 121.933 1.50 -9OJ N18 C19 C20 118.430 1.50 -9OJ C12 C19 C20 119.637 1.50 -9OJ C13 C12 C19 118.010 1.50 -9OJ C13 C12 C11 123.954 1.50 -9OJ C19 C12 C11 118.037 1.50 -9OJ C12 C11 C10 120.930 1.50 -9OJ C12 C11 H16 119.502 1.50 -9OJ C10 C11 H16 119.572 1.50 -9OJ C11 C10 C09 121.407 1.50 -9OJ C11 C10 H17 119.331 1.50 -9OJ C09 C10 H17 119.262 1.50 -9OJ C16 N18 C19 117.907 1.50 -9OJ N17 C16 C15 119.976 1.50 -9OJ N17 C16 N18 117.389 1.50 -9OJ C15 C16 N18 122.635 1.50 -9OJ C16 N17 H18 119.897 1.50 -9OJ C16 N17 H19 119.897 1.50 -9OJ H18 N17 H19 120.205 1.85 -9OJ C16 C15 C13 120.451 1.50 -9OJ C16 C15 H20 120.470 1.50 -9OJ C13 C15 H20 119.079 1.50 -9OJ C15 C13 C14 119.904 2.09 -9OJ C15 C13 C12 119.064 1.50 -9OJ C14 C13 C12 121.032 1.50 -9OJ C13 C14 H21 109.769 1.50 -9OJ C13 C14 H22 109.769 1.50 -9OJ C13 C14 H23 109.769 1.50 -9OJ H21 C14 H22 109.180 1.50 -9OJ H21 C14 H23 109.180 1.50 -9OJ H22 C14 H23 109.180 1.50 +9OJ C23 C24 N25 180.000 3.00 +9OJ C22 C23 C02 120.215 1.50 +9OJ C22 C23 C24 119.838 1.68 +9OJ C02 C23 C24 119.947 1.81 +9OJ C03 C02 C23 118.261 1.50 +9OJ C03 C02 C01 119.905 1.50 +9OJ C23 C02 C01 121.834 1.50 +9OJ C02 C01 H1 109.560 1.50 +9OJ C02 C01 H2 109.560 1.50 +9OJ C02 C01 H3 109.560 1.50 +9OJ H1 C01 H2 109.334 1.91 +9OJ H1 C01 H3 109.334 1.91 +9OJ H2 C01 H3 109.334 1.91 +9OJ C21 C22 C23 120.164 1.50 +9OJ C21 C22 H4 119.812 1.50 +9OJ C23 C22 H4 120.024 1.50 +9OJ C04 C21 C22 121.177 1.50 +9OJ C04 C21 H5 119.336 1.50 +9OJ C22 C21 H5 119.487 1.50 +9OJ C05 C04 C21 121.020 1.98 +9OJ C05 C04 C03 120.966 1.50 +9OJ C21 C04 C03 118.013 1.50 +9OJ C04 C03 C02 122.160 1.50 +9OJ C04 C03 H6 119.044 1.50 +9OJ C02 C03 H6 118.805 1.50 +9OJ C06 C05 C04 112.595 3.00 +9OJ C06 C05 H7 108.963 1.50 +9OJ C06 C05 H8 108.963 1.50 +9OJ C04 C05 H7 109.203 1.50 +9OJ C04 C05 H8 109.203 1.50 +9OJ H7 C05 H8 107.848 1.76 +9OJ N07 C06 C05 110.731 2.06 +9OJ N07 C06 H9 109.328 1.50 +9OJ N07 C06 H10 109.328 1.50 +9OJ C05 C06 H9 109.173 1.50 +9OJ C05 C06 H10 109.173 1.50 +9OJ H9 C06 H10 108.141 1.50 +9OJ C08 N07 C06 112.626 3.00 +9OJ C08 N07 H11 109.678 3.00 +9OJ C06 N07 H11 108.653 3.00 +9OJ C09 C08 N07 113.118 1.50 +9OJ C09 C08 H13 108.951 1.50 +9OJ C09 C08 H14 108.951 1.50 +9OJ N07 C08 H13 108.872 1.50 +9OJ N07 C08 H14 108.872 1.50 +9OJ H13 C08 H14 107.905 1.50 +9OJ C20 C09 C10 118.996 1.50 +9OJ C20 C09 C08 120.677 3.00 +9OJ C10 C09 C08 120.326 2.42 +9OJ C19 C20 C09 121.200 1.50 +9OJ C19 C20 H15 119.479 1.50 +9OJ C09 C20 H15 119.321 1.50 +9OJ N18 C19 C12 121.932 1.50 +9OJ N18 C19 C20 118.484 1.50 +9OJ C12 C19 C20 119.584 1.50 +9OJ C13 C12 C19 118.082 1.50 +9OJ C13 C12 C11 123.743 1.50 +9OJ C19 C12 C11 118.175 1.50 +9OJ C12 C11 C10 120.843 1.50 +9OJ C12 C11 H16 119.599 1.50 +9OJ C10 C11 H16 119.564 1.50 +9OJ C11 C10 C09 121.196 1.50 +9OJ C11 C10 H17 119.417 1.50 +9OJ C09 C10 H17 119.387 1.50 +9OJ C16 N18 C19 118.090 2.05 +9OJ N17 C16 C15 119.647 1.50 +9OJ N17 C16 N18 117.948 1.50 +9OJ C15 C16 N18 122.405 1.50 +9OJ C16 N17 H18 119.708 3.00 +9OJ C16 N17 H19 119.708 3.00 +9OJ H18 N17 H19 120.585 3.00 +9OJ C16 C15 C13 120.398 1.50 +9OJ C16 C15 H20 120.480 1.50 +9OJ C13 C15 H20 119.121 1.50 +9OJ C15 C13 C14 119.948 3.00 +9OJ C15 C13 C12 119.096 1.50 +9OJ C14 C13 C12 120.956 1.50 +9OJ C13 C14 H21 109.753 1.50 +9OJ C13 C14 H22 109.753 1.50 +9OJ C13 C14 H23 109.753 1.50 +9OJ H21 C14 H22 109.207 2.17 +9OJ H21 C14 H23 109.207 2.17 +9OJ H22 C14 H23 109.207 2.17 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -227,32 +281,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9OJ sp3_sp3_7 C05 C06 N07 C08 180.000 10.0 3 -9OJ sp3_sp3_2 C09 C08 N07 C06 -60.000 10.0 3 -9OJ sp2_sp3_8 C20 C09 C08 N07 -90.000 10.0 6 -9OJ const_23 C08 C09 C20 C19 180.000 10.0 2 -9OJ const_59 C08 C09 C10 C11 180.000 10.0 2 -9OJ const_27 N18 C19 C20 C09 180.000 10.0 2 -9OJ const_29 C13 C12 C19 N18 0.000 10.0 2 -9OJ const_41 C12 C19 N18 C16 0.000 10.0 2 -9OJ const_34 C10 C11 C12 C13 180.000 10.0 2 -9OJ const_54 C19 C12 C13 C14 180.000 10.0 2 -9OJ const_37 C09 C10 C11 C12 0.000 10.0 2 -9OJ const_44 N17 C16 N18 C19 180.000 10.0 2 -9OJ other_tor_1 N25 C24 C23 C22 90.000 10.0 1 -9OJ sp2_sp2_1 C15 C16 N17 H18 180.000 5.0 2 -9OJ const_46 C13 C15 C16 N17 180.000 10.0 2 -9OJ const_51 C14 C13 C15 C16 180.000 10.0 2 -9OJ sp2_sp3_1 C15 C13 C14 H21 150.000 10.0 6 -9OJ const_64 C01 C02 C23 C24 0.000 10.0 2 -9OJ const_sp2_sp2_2 C21 C22 C23 C24 180.000 5.0 2 -9OJ sp2_sp3_19 C03 C02 C01 H1 150.000 10.0 6 -9OJ const_19 C01 C02 C03 C04 180.000 10.0 2 -9OJ const_sp2_sp2_5 C04 C21 C22 C23 0.000 5.0 2 -9OJ const_11 C05 C04 C21 C22 180.000 10.0 2 -9OJ const_14 C02 C03 C04 C05 180.000 10.0 2 -9OJ sp2_sp3_14 C21 C04 C05 C06 -90.000 10.0 6 -9OJ sp3_sp3_13 C04 C05 C06 N07 180.000 10.0 3 +9OJ sp3_sp3_1 C05 C06 N07 C08 180.000 10.0 3 +9OJ sp3_sp3_2 C09 C08 N07 C06 -60.000 10.0 3 +9OJ sp2_sp3_1 C20 C09 C08 N07 -90.000 20.0 6 +9OJ const_0 C08 C09 C20 C19 180.000 0.0 1 +9OJ const_1 C08 C09 C10 C11 180.000 0.0 1 +9OJ const_2 N18 C19 C20 C09 180.000 0.0 1 +9OJ const_3 C13 C12 C19 N18 0.000 0.0 1 +9OJ const_4 C12 C19 N18 C16 0.000 0.0 1 +9OJ const_5 C10 C11 C12 C13 180.000 0.0 1 +9OJ const_6 C19 C12 C13 C14 180.000 0.0 1 +9OJ const_7 C09 C10 C11 C12 0.000 0.0 1 +9OJ const_8 N17 C16 N18 C19 180.000 0.0 1 +9OJ sp2_sp2_1 C15 C16 N17 H18 180.000 5.0 2 +9OJ const_9 C13 C15 C16 N17 180.000 0.0 1 +9OJ const_10 C14 C13 C15 C16 180.000 0.0 1 +9OJ sp2_sp3_2 C15 C13 C14 H21 150.000 20.0 6 +9OJ const_11 C01 C02 C23 C24 0.000 0.0 1 +9OJ const_12 C21 C22 C23 C24 180.000 0.0 1 +9OJ sp2_sp3_3 C03 C02 C01 H1 150.000 20.0 6 +9OJ const_13 C01 C02 C03 C04 180.000 0.0 1 +9OJ const_14 C04 C21 C22 C23 0.000 0.0 1 +9OJ const_15 C05 C04 C21 C22 180.000 0.0 1 +9OJ const_16 C02 C03 C04 C05 180.000 0.0 1 +9OJ sp2_sp3_4 C21 C04 C05 C06 -90.000 20.0 6 +9OJ sp3_sp3_3 C04 C05 C06 N07 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -261,64 +315,97 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -9OJ chir_1 N07 C08 C06 H11 both +9OJ chir_1 N07 C08 C06 H11 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -9OJ plan-1 C08 0.020 -9OJ plan-1 C09 0.020 -9OJ plan-1 C10 0.020 -9OJ plan-1 C11 0.020 -9OJ plan-1 C12 0.020 -9OJ plan-1 C13 0.020 -9OJ plan-1 C14 0.020 -9OJ plan-1 C15 0.020 -9OJ plan-1 C16 0.020 -9OJ plan-1 C19 0.020 -9OJ plan-1 C20 0.020 -9OJ plan-1 H15 0.020 -9OJ plan-1 H16 0.020 -9OJ plan-1 H17 0.020 -9OJ plan-1 H20 0.020 -9OJ plan-1 N17 0.020 -9OJ plan-1 N18 0.020 -9OJ plan-2 C01 0.020 -9OJ plan-2 C02 0.020 -9OJ plan-2 C03 0.020 -9OJ plan-2 C04 0.020 -9OJ plan-2 C05 0.020 -9OJ plan-2 C21 0.020 -9OJ plan-2 C22 0.020 -9OJ plan-2 C23 0.020 -9OJ plan-2 C24 0.020 -9OJ plan-2 H4 0.020 -9OJ plan-2 H5 0.020 -9OJ plan-2 H6 0.020 -9OJ plan-3 C16 0.020 -9OJ plan-3 H18 0.020 -9OJ plan-3 H19 0.020 -9OJ plan-3 N17 0.020 +9OJ plan-1 C08 0.020 +9OJ plan-1 C09 0.020 +9OJ plan-1 C10 0.020 +9OJ plan-1 C11 0.020 +9OJ plan-1 C12 0.020 +9OJ plan-1 C13 0.020 +9OJ plan-1 C19 0.020 +9OJ plan-1 C20 0.020 +9OJ plan-1 H15 0.020 +9OJ plan-1 H16 0.020 +9OJ plan-1 H17 0.020 +9OJ plan-1 N18 0.020 +9OJ plan-2 C11 0.020 +9OJ plan-2 C12 0.020 +9OJ plan-2 C13 0.020 +9OJ plan-2 C14 0.020 +9OJ plan-2 C15 0.020 +9OJ plan-2 C16 0.020 +9OJ plan-2 C19 0.020 +9OJ plan-2 C20 0.020 +9OJ plan-2 H20 0.020 +9OJ plan-2 N17 0.020 +9OJ plan-2 N18 0.020 +9OJ plan-3 C01 0.020 +9OJ plan-3 C02 0.020 +9OJ plan-3 C03 0.020 +9OJ plan-3 C04 0.020 +9OJ plan-3 C05 0.020 +9OJ plan-3 C21 0.020 +9OJ plan-3 C22 0.020 +9OJ plan-3 C23 0.020 +9OJ plan-3 C24 0.020 +9OJ plan-3 H4 0.020 +9OJ plan-3 H5 0.020 +9OJ plan-3 H6 0.020 +9OJ plan-4 C16 0.020 +9OJ plan-4 H18 0.020 +9OJ plan-4 H19 0.020 +9OJ plan-4 N17 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9OJ ring-1 C09 YES +9OJ ring-1 C20 YES +9OJ ring-1 C19 YES +9OJ ring-1 C12 YES +9OJ ring-1 C11 YES +9OJ ring-1 C10 YES +9OJ ring-2 C19 YES +9OJ ring-2 C12 YES +9OJ ring-2 N18 YES +9OJ ring-2 C16 YES +9OJ ring-2 C15 YES +9OJ ring-2 C13 YES +9OJ ring-3 C23 YES +9OJ ring-3 C02 YES +9OJ ring-3 C22 YES +9OJ ring-3 C21 YES +9OJ ring-3 C04 YES +9OJ ring-3 C03 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -9OJ SMILES ACDLabs 12.01 N#Cc1c(C)cc(cc1)CCNCc2cc3c(cc2)c(cc(n3)N)C -9OJ InChI InChI 1.03 InChI=1S/C21H22N4/c1-14-9-16(3-5-18(14)12-22)7-8-24-13-17-4-6-19-15(2)10-21(23)25-20(19)11-17/h3-6,9-11,24H,7-8,13H2,1-2H3,(H2,23,25) -9OJ InChIKey InChI 1.03 GMHLRRHIOCDMQV-UHFFFAOYSA-N -9OJ SMILES_CANONICAL CACTVS 3.385 Cc1cc(CCNCc2ccc3c(C)cc(N)nc3c2)ccc1C#N -9OJ SMILES CACTVS 3.385 Cc1cc(CCNCc2ccc3c(C)cc(N)nc3c2)ccc1C#N -9OJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1cc(ccc1C#N)CCNCc2ccc3c(cc(nc3c2)N)C -9OJ SMILES "OpenEye OEToolkits" 2.0.6 Cc1cc(ccc1C#N)CCNCc2ccc3c(cc(nc3c2)N)C +9OJ SMILES ACDLabs 12.01 "N#Cc1c(C)cc(cc1)CCNCc2cc3c(cc2)c(cc(n3)N)C" +9OJ InChI InChI 1.03 "InChI=1S/C21H22N4/c1-14-9-16(3-5-18(14)12-22)7-8-24-13-17-4-6-19-15(2)10-21(23)25-20(19)11-17/h3-6,9-11,24H,7-8,13H2,1-2H3,(H2,23,25)" +9OJ InChIKey InChI 1.03 GMHLRRHIOCDMQV-UHFFFAOYSA-N +9OJ SMILES_CANONICAL CACTVS 3.385 "Cc1cc(CCNCc2ccc3c(C)cc(N)nc3c2)ccc1C#N" +9OJ SMILES CACTVS 3.385 "Cc1cc(CCNCc2ccc3c(C)cc(N)nc3c2)ccc1C#N" +9OJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1C#N)CCNCc2ccc3c(cc(nc3c2)N)C" +9OJ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1C#N)CCNCc2ccc3c(cc(nc3c2)N)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -9OJ acedrg 243 "dictionary generator" -9OJ acedrg_database 11 "data source" -9OJ rdkit 2017.03.2 "Chemoinformatics tool" -9OJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9OJ acedrg 326 "dictionary generator" +9OJ acedrg_database 12 "data source" +9OJ rdkit 2023.03.3 "Chemoinformatics tool" +9OJ servalcat 0.4.120 'optimization tool' diff --git a/9/9P7.cif b/9/9P7.cif index 31b0a5a00..ec55bd616 100644 --- a/9/9P7.cif +++ b/9/9P7.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,119 +7,170 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -9P7 9P7 4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile NON-POLYMER 44 24 . -# +9P7 9P7 "4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile" NON-POLYMER 44 24 . + data_comp_9P7 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9P7 C10 C CR66 0 11.973 1.466 24.028 -9P7 C11 C CH2 0 8.311 2.263 24.769 -9P7 C13 C CH2 0 6.536 3.059 26.242 -9P7 C14 C CH2 0 6.217 3.972 27.421 -9P7 N29 N NSP 0 -0.466 3.791 29.185 -9P7 C28 C CSP 0 0.646 3.799 28.887 -9P7 C24 C CR6 0 2.036 3.861 28.510 -9P7 C25 C CR16 0 2.879 2.793 28.820 -9P7 C23 C CR6 0 2.548 4.987 27.835 -9P7 C27 C CH3 0 1.679 6.167 27.479 -9P7 C22 C CR16 0 3.904 4.998 27.495 -9P7 C21 C CR6 0 4.754 3.931 27.801 -9P7 C26 C CR16 0 4.219 2.836 28.467 -9P7 N12 N NT1 0 7.950 3.169 25.847 -9P7 C08 C CR6 0 9.756 2.384 24.350 -9P7 C09 C CR16 0 10.627 1.326 24.425 -9P7 C07 C CR16 0 10.227 3.635 23.866 -9P7 C06 C CR16 0 11.525 3.803 23.474 -9P7 C05 C CR66 0 12.432 2.720 23.545 -9P7 C04 C CR16 0 13.794 2.827 23.154 -9P7 C03 C CR16 0 14.606 1.749 23.250 -9P7 C02 C CR6 0 14.077 0.513 23.746 -9P7 N02 N NH2 0 14.883 -0.569 23.843 -9P7 N01 N NRD6 0 12.809 0.372 24.121 -9P7 H1 H H 0 7.741 2.448 23.992 -9P7 H2 H H 0 8.138 1.341 25.055 -9P7 H3 H H 0 5.965 3.303 25.481 -9P7 H4 H H 0 6.338 2.130 26.489 -9P7 H5 H H 0 6.467 4.892 27.190 -9P7 H6 H H 0 6.758 3.699 28.192 -9P7 H7 H H 0 2.539 2.040 29.271 -9P7 H8 H H 0 0.914 5.865 26.961 -9P7 H9 H H 0 2.188 6.806 26.954 -9P7 H10 H H 0 1.366 6.597 28.292 -9P7 H11 H H 0 4.256 5.748 27.043 -9P7 H12 H H 0 4.779 2.109 28.682 -9P7 H13 H H 0 8.452 2.970 26.555 -9P7 H15 H H 0 10.325 0.505 24.741 -9P7 H16 H H 0 9.632 4.362 23.814 -9P7 H17 H H 0 11.816 4.646 23.154 -9P7 H18 H H 0 14.129 3.643 22.830 -9P7 H19 H H 0 15.511 1.796 22.996 -9P7 H20 H H 0 14.765 -1.146 24.494 -9P7 H21 H H 0 15.523 -0.691 23.256 +9P7 C10 C1 C CR66 0 11.911 1.588 24.030 +9P7 C11 C2 C CH2 0 8.243 2.530 24.427 +9P7 C13 C3 C CH2 0 6.473 3.118 26.120 +9P7 C14 C4 C CH2 0 6.246 3.725 27.504 +9P7 N29 N1 N NSP 0 -0.408 3.810 29.328 +9P7 C28 C5 C CSP 0 0.693 3.805 29.021 +9P7 C24 C6 C CR6 0 2.082 3.798 28.633 +9P7 C25 C7 C CR16 0 2.895 2.727 29.007 +9P7 C23 C8 C CR6 0 2.614 4.859 27.884 +9P7 C27 C9 C CH3 0 1.768 6.037 27.464 +9P7 C22 C10 C CR16 0 3.959 4.808 27.542 +9P7 C21 C11 C CR6 0 4.785 3.747 27.903 +9P7 C26 C12 C CR16 0 4.227 2.710 28.643 +9P7 N12 N2 N N31 0 7.895 3.192 25.709 +9P7 C08 C13 C CR6 0 9.715 2.601 24.099 +9P7 C09 C14 C CR16 0 10.544 1.529 24.335 +9P7 C07 C15 C CR16 0 10.247 3.760 23.551 +9P7 C06 C16 C CR16 0 11.573 3.861 23.241 +9P7 C05 C17 C CR66 0 12.440 2.773 23.474 +9P7 C04 C18 C CR16 0 13.826 2.812 23.174 +9P7 C03 C19 C CR16 0 14.593 1.732 23.423 +9P7 C02 C20 C CR6 0 13.995 0.562 23.989 +9P7 N02 N3 N NH2 0 14.765 -0.527 24.242 +9P7 N01 N4 N N20 0 12.701 0.491 24.283 +9P7 H1 H1 H H 0 7.967 1.586 24.469 +9P7 H2 H2 H H 0 7.735 2.957 23.700 +9P7 H3 H3 H H 0 6.184 2.180 26.134 +9P7 H4 H4 H H 0 5.920 3.598 25.467 +9P7 H5 H5 H H 0 6.597 4.640 27.510 +9P7 H6 H6 H H 0 6.755 3.210 28.163 +9P7 H7 H7 H H 0 2.536 2.014 29.508 +9P7 H8 H8 H H 0 0.973 5.721 27.002 +9P7 H9 H9 H H 0 2.271 6.617 26.868 +9P7 H10 H10 H H 0 1.501 6.541 28.251 +9P7 H11 H11 H H 0 4.327 5.519 27.036 +9P7 H12 H12 H H 0 4.770 1.981 28.900 +9P7 H13 H13 H H 0 8.139 4.045 25.656 +9P7 H15 H15 H H 0 10.183 0.735 24.708 +9P7 H16 H16 H H 0 9.678 4.496 23.390 +9P7 H17 H17 H H 0 11.909 4.664 22.868 +9P7 H18 H18 H H 0 14.208 3.588 22.801 +9P7 H19 H19 H H 0 15.513 1.739 23.231 +9P7 H20 H20 H H 0 14.403 -1.246 24.588 +9P7 H21 H21 H H 0 15.624 -0.520 24.062 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9P7 C10 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,1|N<3>,2|C<3>,2|H<1>} +9P7 C11 C(C[6a]C[6a]2)(NCH)(H)2 +9P7 C13 C(CC[6a]HH)(NCH)(H)2 +9P7 C14 C(C[6a]C[6a]2)(CHHN)(H)2 +9P7 N29 N(CC[6a]) +9P7 C28 C(C[6a]C[6a]2)(N) +9P7 C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +9P7 C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|C<4>} +9P7 C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<3>,1|C<4>,1|H<1>} +9P7 C27 C(C[6a]C[6a]2)(H)3 +9P7 C22 C[6a](C[6a]C[6a]C)2(H){1|C<2>,1|C<3>,1|H<1>} +9P7 C21 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|C<4>,1|H<1>} +9P7 C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +9P7 N12 N(CC[6a]HH)(CCHH)(H) +9P7 C08 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CHHN){1|C<3>,1|H<1>,1|N<2>} +9P7 C09 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(H){1|H<1>,3|C<3>} +9P7 C07 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +9P7 C06 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +9P7 C05 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} +9P7 C04 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +9P7 C03 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]N)(H){2|C<3>} +9P7 C02 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(NHH){1|H<1>,2|C<3>} +9P7 N02 N(C[6a]C[6a]N[6a])(H)2 +9P7 N01 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N){2|H<1>,3|C<3>} +9P7 H1 H(CC[6a]HN) +9P7 H2 H(CC[6a]HN) +9P7 H3 H(CCHN) +9P7 H4 H(CCHN) +9P7 H5 H(CC[6a]CH) +9P7 H6 H(CC[6a]CH) +9P7 H7 H(C[6a]C[6a]2) +9P7 H8 H(CC[6a]HH) +9P7 H9 H(CC[6a]HH) +9P7 H10 H(CC[6a]HH) +9P7 H11 H(C[6a]C[6a]2) +9P7 H12 H(C[6a]C[6a]2) +9P7 H13 H(NCC) +9P7 H15 H(C[6a]C[6a,6a]C[6a]) +9P7 H16 H(C[6a]C[6a]2) +9P7 H17 H(C[6a]C[6a,6a]C[6a]) +9P7 H18 H(C[6a]C[6a,6a]C[6a]) +9P7 H19 H(C[6a]C[6a]2) +9P7 H20 H(NC[6a]H) +9P7 H21 H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9P7 C04 C03 DOUBLE y 1.348 0.0118 1.348 0.0118 -9P7 C05 C04 SINGLE y 1.419 0.0101 1.419 0.0101 -9P7 C03 C02 SINGLE y 1.427 0.0100 1.427 0.0100 -9P7 C06 C05 DOUBLE y 1.412 0.0100 1.412 0.0100 -9P7 C07 C06 SINGLE y 1.363 0.0100 1.363 0.0100 -9P7 C10 C05 SINGLE y 1.416 0.0100 1.416 0.0100 -9P7 C02 N02 SINGLE n 1.351 0.0187 1.351 0.0187 -9P7 C02 N01 DOUBLE y 1.325 0.0100 1.325 0.0100 -9P7 C08 C07 DOUBLE y 1.417 0.0100 1.417 0.0100 -9P7 C10 N01 SINGLE y 1.375 0.0112 1.375 0.0112 -9P7 C10 C09 DOUBLE y 1.407 0.0100 1.407 0.0100 -9P7 C08 C09 SINGLE y 1.368 0.0100 1.368 0.0100 -9P7 C11 C08 SINGLE n 1.506 0.0191 1.506 0.0191 -9P7 C11 N12 SINGLE n 1.454 0.0100 1.454 0.0100 -9P7 C13 N12 SINGLE n 1.471 0.0137 1.471 0.0137 -9P7 C13 C14 SINGLE n 1.525 0.0180 1.525 0.0180 -9P7 C14 C21 SINGLE n 1.511 0.0100 1.511 0.0100 -9P7 C22 C21 DOUBLE y 1.394 0.0100 1.394 0.0100 -9P7 C23 C22 SINGLE y 1.393 0.0100 1.393 0.0100 -9P7 C23 C27 SINGLE n 1.506 0.0112 1.506 0.0112 -9P7 C21 C26 SINGLE y 1.385 0.0110 1.385 0.0110 -9P7 C24 C23 DOUBLE y 1.397 0.0144 1.397 0.0144 -9P7 C25 C26 DOUBLE y 1.383 0.0100 1.383 0.0100 -9P7 C24 C25 SINGLE y 1.392 0.0100 1.392 0.0100 -9P7 C28 C24 SINGLE n 1.440 0.0102 1.440 0.0102 -9P7 N29 C28 TRIPLE n 1.149 0.0200 1.149 0.0200 -9P7 C11 H1 SINGLE n 1.089 0.0100 0.981 0.0172 -9P7 C11 H2 SINGLE n 1.089 0.0100 0.981 0.0172 -9P7 C13 H3 SINGLE n 1.089 0.0100 0.982 0.0143 -9P7 C13 H4 SINGLE n 1.089 0.0100 0.982 0.0143 -9P7 C14 H5 SINGLE n 1.089 0.0100 0.981 0.0158 -9P7 C14 H6 SINGLE n 1.089 0.0100 0.981 0.0158 -9P7 C25 H7 SINGLE n 1.082 0.0130 0.941 0.0168 -9P7 C27 H8 SINGLE n 1.089 0.0100 0.971 0.0135 -9P7 C27 H9 SINGLE n 1.089 0.0100 0.971 0.0135 -9P7 C27 H10 SINGLE n 1.089 0.0100 0.971 0.0135 -9P7 C22 H11 SINGLE n 1.082 0.0130 0.944 0.0155 -9P7 C26 H12 SINGLE n 1.082 0.0130 0.943 0.0173 -9P7 N12 H13 SINGLE n 1.036 0.0160 0.890 0.0200 -9P7 C09 H15 SINGLE n 1.082 0.0130 0.930 0.0100 -9P7 C07 H16 SINGLE n 1.082 0.0130 0.941 0.0105 -9P7 C06 H17 SINGLE n 1.082 0.0130 0.948 0.0200 -9P7 C04 H18 SINGLE n 1.082 0.0130 0.940 0.0117 -9P7 C03 H19 SINGLE n 1.082 0.0130 0.941 0.0161 -9P7 N02 H20 SINGLE n 1.016 0.0100 0.877 0.0200 -9P7 N02 H21 SINGLE n 1.016 0.0100 0.877 0.0200 +9P7 C04 C03 DOUBLE y 1.348 0.0100 1.348 0.0100 +9P7 C05 C04 SINGLE y 1.420 0.0115 1.420 0.0115 +9P7 C03 C02 SINGLE y 1.428 0.0100 1.428 0.0100 +9P7 C06 C05 DOUBLE y 1.412 0.0100 1.412 0.0100 +9P7 C07 C06 SINGLE y 1.364 0.0100 1.364 0.0100 +9P7 C10 C05 SINGLE y 1.415 0.0100 1.415 0.0100 +9P7 C02 N02 SINGLE n 1.355 0.0110 1.355 0.0110 +9P7 C02 N01 DOUBLE y 1.326 0.0100 1.326 0.0100 +9P7 C08 C07 DOUBLE y 1.377 0.0200 1.377 0.0200 +9P7 C10 N01 SINGLE y 1.376 0.0100 1.376 0.0100 +9P7 C10 C09 DOUBLE y 1.403 0.0100 1.403 0.0100 +9P7 C08 C09 SINGLE y 1.373 0.0112 1.373 0.0112 +9P7 C11 C08 SINGLE n 1.508 0.0100 1.508 0.0100 +9P7 C11 N12 SINGLE n 1.471 0.0194 1.471 0.0194 +9P7 C13 N12 SINGLE n 1.464 0.0200 1.464 0.0200 +9P7 C13 C14 SINGLE n 1.522 0.0182 1.522 0.0182 +9P7 C14 C21 SINGLE n 1.511 0.0105 1.511 0.0105 +9P7 C22 C21 DOUBLE y 1.390 0.0114 1.390 0.0114 +9P7 C23 C22 SINGLE y 1.386 0.0100 1.386 0.0100 +9P7 C23 C27 SINGLE n 1.507 0.0106 1.507 0.0106 +9P7 C21 C26 SINGLE y 1.390 0.0116 1.390 0.0116 +9P7 C24 C23 DOUBLE y 1.402 0.0100 1.402 0.0100 +9P7 C25 C26 DOUBLE y 1.382 0.0101 1.382 0.0101 +9P7 C24 C25 SINGLE y 1.396 0.0100 1.396 0.0100 +9P7 C28 C24 SINGLE n 1.442 0.0100 1.442 0.0100 +9P7 N29 C28 TRIPLE n 1.143 0.0104 1.143 0.0104 +9P7 C11 H1 SINGLE n 1.092 0.0100 0.983 0.0132 +9P7 C11 H2 SINGLE n 1.092 0.0100 0.983 0.0132 +9P7 C13 H3 SINGLE n 1.092 0.0100 0.981 0.0146 +9P7 C13 H4 SINGLE n 1.092 0.0100 0.981 0.0146 +9P7 C14 H5 SINGLE n 1.092 0.0100 0.979 0.0139 +9P7 C14 H6 SINGLE n 1.092 0.0100 0.979 0.0139 +9P7 C25 H7 SINGLE n 1.085 0.0150 0.943 0.0163 +9P7 C27 H8 SINGLE n 1.092 0.0100 0.972 0.0144 +9P7 C27 H9 SINGLE n 1.092 0.0100 0.972 0.0144 +9P7 C27 H10 SINGLE n 1.092 0.0100 0.972 0.0144 +9P7 C22 H11 SINGLE n 1.085 0.0150 0.947 0.0147 +9P7 C26 H12 SINGLE n 1.085 0.0150 0.944 0.0143 +9P7 N12 H13 SINGLE n 1.018 0.0520 0.885 0.0200 +9P7 C09 H15 SINGLE n 1.085 0.0150 0.948 0.0100 +9P7 C07 H16 SINGLE n 1.085 0.0150 0.945 0.0100 +9P7 C06 H17 SINGLE n 1.085 0.0150 0.947 0.0200 +9P7 C04 H18 SINGLE n 1.085 0.0150 0.942 0.0160 +9P7 C03 H19 SINGLE n 1.085 0.0150 0.940 0.0200 +9P7 N02 H20 SINGLE n 1.013 0.0120 0.875 0.0200 +9P7 N02 H21 SINGLE n 1.013 0.0120 0.875 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -128,83 +178,84 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9P7 C05 C10 N01 122.197 1.50 -9P7 C05 C10 C09 119.532 1.50 -9P7 N01 C10 C09 118.272 1.50 -9P7 C08 C11 N12 113.235 1.50 -9P7 C08 C11 H1 108.726 1.50 -9P7 C08 C11 H2 108.726 1.50 -9P7 N12 C11 H1 108.965 1.50 -9P7 N12 C11 H2 108.965 1.50 -9P7 H1 C11 H2 107.860 1.50 -9P7 N12 C13 C14 111.644 2.18 -9P7 N12 C13 H3 109.402 1.50 -9P7 N12 C13 H4 109.402 1.50 -9P7 C14 C13 H3 109.189 1.50 -9P7 C14 C13 H4 109.189 1.50 -9P7 H3 C13 H4 108.162 1.50 -9P7 C13 C14 C21 112.139 1.84 -9P7 C13 C14 H5 109.025 1.50 -9P7 C13 C14 H6 109.025 1.50 -9P7 C21 C14 H5 109.239 1.50 -9P7 C21 C14 H6 109.239 1.50 -9P7 H5 C14 H6 107.823 1.50 -9P7 C24 C28 N29 177.968 1.50 -9P7 C23 C24 C25 119.959 1.50 -9P7 C23 C24 C28 120.135 1.54 -9P7 C25 C24 C28 119.907 1.50 -9P7 C26 C25 C24 120.070 1.50 -9P7 C26 C25 H7 119.877 1.50 -9P7 C24 C25 H7 120.054 1.50 -9P7 C22 C23 C27 119.757 1.50 -9P7 C22 C23 C24 118.690 1.50 -9P7 C27 C23 C24 121.553 1.50 -9P7 C23 C27 H8 109.545 1.50 -9P7 C23 C27 H9 109.545 1.50 -9P7 C23 C27 H10 109.545 1.50 -9P7 H8 C27 H9 109.348 1.50 -9P7 H8 C27 H10 109.348 1.50 -9P7 H9 C27 H10 109.348 1.50 -9P7 C21 C22 C23 121.940 1.50 -9P7 C21 C22 H11 119.110 1.50 -9P7 C23 C22 H11 118.950 1.50 -9P7 C14 C21 C22 120.811 1.50 -9P7 C14 C21 C26 121.055 1.50 -9P7 C22 C21 C26 118.136 1.50 -9P7 C21 C26 C25 121.206 1.50 -9P7 C21 C26 H12 119.322 1.50 -9P7 C25 C26 H12 119.472 1.50 -9P7 C11 N12 C13 112.912 1.50 -9P7 C11 N12 H13 107.963 3.00 -9P7 C13 N12 H13 108.280 3.00 -9P7 C07 C08 C09 118.928 1.50 -9P7 C07 C08 C11 119.198 1.79 -9P7 C09 C08 C11 121.874 1.50 -9P7 C10 C09 C08 120.811 1.50 -9P7 C10 C09 H15 119.660 1.50 -9P7 C08 C09 H15 119.529 1.50 -9P7 C06 C07 C08 121.285 1.50 -9P7 C06 C07 H16 119.392 1.50 -9P7 C08 C07 H16 119.323 1.50 -9P7 C05 C06 C07 120.296 1.50 -9P7 C05 C06 H17 119.958 1.50 -9P7 C07 C06 H17 119.747 1.50 -9P7 C04 C05 C06 122.157 1.50 -9P7 C04 C05 C10 118.695 1.50 -9P7 C06 C05 C10 119.148 1.50 -9P7 C03 C04 C05 120.068 1.50 -9P7 C03 C04 H18 119.989 1.50 -9P7 C05 C04 H18 119.942 1.50 -9P7 C04 C03 C02 119.143 1.50 -9P7 C04 C03 H19 121.257 1.50 -9P7 C02 C03 H19 119.600 2.17 -9P7 C03 C02 N02 120.023 1.50 -9P7 C03 C02 N01 122.313 1.50 -9P7 N02 C02 N01 117.664 1.50 -9P7 C02 N02 H20 119.897 1.50 -9P7 C02 N02 H21 119.897 1.50 -9P7 H20 N02 H21 120.205 1.85 -9P7 C02 N01 C10 117.585 1.50 +9P7 C05 C10 N01 121.924 1.50 +9P7 C05 C10 C09 119.534 1.50 +9P7 N01 C10 C09 118.542 1.50 +9P7 C08 C11 N12 113.118 1.50 +9P7 C08 C11 H1 108.951 1.50 +9P7 C08 C11 H2 108.951 1.50 +9P7 N12 C11 H1 108.872 1.50 +9P7 N12 C11 H2 108.872 1.50 +9P7 H1 C11 H2 107.905 1.50 +9P7 N12 C13 C14 110.731 2.06 +9P7 N12 C13 H3 109.328 1.50 +9P7 N12 C13 H4 109.328 1.50 +9P7 C14 C13 H3 109.173 1.50 +9P7 C14 C13 H4 109.173 1.50 +9P7 H3 C13 H4 108.141 1.50 +9P7 C13 C14 C21 112.595 3.00 +9P7 C13 C14 H5 108.963 1.50 +9P7 C13 C14 H6 108.963 1.50 +9P7 C21 C14 H5 109.203 1.50 +9P7 C21 C14 H6 109.203 1.50 +9P7 H5 C14 H6 107.848 1.76 +9P7 C24 C28 N29 180.000 3.00 +9P7 C23 C24 C25 120.215 1.50 +9P7 C23 C24 C28 119.947 1.81 +9P7 C25 C24 C28 119.838 1.68 +9P7 C26 C25 C24 120.164 1.50 +9P7 C26 C25 H7 119.812 1.50 +9P7 C24 C25 H7 120.024 1.50 +9P7 C22 C23 C27 119.905 1.50 +9P7 C22 C23 C24 118.261 1.50 +9P7 C27 C23 C24 121.834 1.50 +9P7 C23 C27 H8 109.560 1.50 +9P7 C23 C27 H9 109.560 1.50 +9P7 C23 C27 H10 109.560 1.50 +9P7 H8 C27 H9 109.334 1.91 +9P7 H8 C27 H10 109.334 1.91 +9P7 H9 C27 H10 109.334 1.91 +9P7 C21 C22 C23 122.160 1.50 +9P7 C21 C22 H11 119.044 1.50 +9P7 C23 C22 H11 118.805 1.50 +9P7 C14 C21 C22 120.966 1.50 +9P7 C14 C21 C26 121.020 1.98 +9P7 C22 C21 C26 118.013 1.50 +9P7 C21 C26 C25 121.177 1.50 +9P7 C21 C26 H12 119.336 1.50 +9P7 C25 C26 H12 119.487 1.50 +9P7 C11 N12 C13 112.626 3.00 +9P7 C11 N12 H13 109.678 3.00 +9P7 C13 N12 H13 108.653 3.00 +9P7 C07 C08 C09 118.892 1.50 +9P7 C07 C08 C11 120.379 2.42 +9P7 C09 C08 C11 120.730 3.00 +9P7 C10 C09 C08 121.095 1.50 +9P7 C10 C09 H15 119.532 1.50 +9P7 C08 C09 H15 119.373 1.50 +9P7 C06 C07 C08 121.092 1.50 +9P7 C06 C07 H16 119.469 1.50 +9P7 C08 C07 H16 119.439 1.50 +9P7 C05 C06 C07 120.288 1.50 +9P7 C05 C06 H17 119.981 1.50 +9P7 C07 C06 H17 119.731 1.50 +9P7 C04 C05 C06 122.205 1.50 +9P7 C04 C05 C10 118.695 1.50 +9P7 C06 C05 C10 119.099 1.50 +9P7 C03 C04 C05 120.114 1.50 +9P7 C03 C04 H18 119.869 1.50 +9P7 C05 C04 H18 120.018 1.50 +9P7 C04 C03 C02 119.061 1.50 +9P7 C04 C03 H19 121.007 1.71 +9P7 C02 C03 H19 119.932 2.47 +9P7 C03 C02 N02 119.449 1.50 +9P7 C03 C02 N01 122.431 1.50 +9P7 N02 C02 N01 118.120 1.50 +9P7 C02 N02 H20 119.708 3.00 +9P7 C02 N02 H21 119.708 3.00 +9P7 H20 N02 H21 120.585 3.00 +9P7 C02 N01 C10 117.774 2.05 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -215,31 +266,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9P7 const_57 C08 C09 C10 C05 0.000 10.0 2 -9P7 const_sp2_sp2_1 C04 C05 C10 N01 0.000 5.0 2 -9P7 const_55 C05 C10 N01 C02 0.000 10.0 2 -9P7 const_45 C14 C21 C22 C23 180.000 10.0 2 -9P7 const_49 C14 C21 C26 C25 180.000 10.0 2 -9P7 const_33 C11 C08 C09 C10 180.000 10.0 2 -9P7 const_28 C06 C07 C08 C11 180.000 10.0 2 -9P7 const_23 C05 C06 C07 C08 0.000 10.0 2 -9P7 const_21 C04 C05 C06 C07 180.000 10.0 2 -9P7 const_sp2_sp2_6 C03 C04 C05 C06 180.000 5.0 2 -9P7 const_sp2_sp2_9 C02 C03 C04 C05 0.000 5.0 2 -9P7 sp3_sp3_2 C08 C11 N12 C13 -60.000 10.0 3 -9P7 sp2_sp3_2 C07 C08 C11 N12 -90.000 10.0 6 -9P7 const_15 N02 C02 C03 C04 180.000 10.0 2 -9P7 sp2_sp2_1 C03 C02 N02 H20 180.000 5.0 2 -9P7 const_18 N02 C02 N01 C10 180.000 10.0 2 -9P7 sp3_sp3_7 C14 C13 N12 C11 180.000 10.0 3 -9P7 sp3_sp3_13 N12 C13 C14 C21 180.000 10.0 3 -9P7 sp2_sp3_8 C22 C21 C14 C13 -90.000 10.0 6 -9P7 other_tor_1 N29 C28 C24 C23 90.000 10.0 1 -9P7 const_63 C28 C24 C25 C26 180.000 10.0 2 -9P7 const_38 C27 C23 C24 C28 0.000 10.0 2 -9P7 const_51 C24 C25 C26 C21 0.000 10.0 2 -9P7 const_40 C21 C22 C23 C27 180.000 10.0 2 -9P7 sp2_sp3_13 C22 C23 C27 H8 150.000 10.0 6 +9P7 const_0 C08 C09 C10 C05 0.000 0.0 1 +9P7 const_1 C04 C05 C10 N01 0.000 0.0 1 +9P7 const_2 C05 C10 N01 C02 0.000 0.0 1 +9P7 const_3 C14 C21 C22 C23 180.000 0.0 1 +9P7 const_4 C14 C21 C26 C25 180.000 0.0 1 +9P7 const_5 C11 C08 C09 C10 180.000 0.0 1 +9P7 const_6 C06 C07 C08 C11 180.000 0.0 1 +9P7 const_7 C05 C06 C07 C08 0.000 0.0 1 +9P7 const_8 C04 C05 C06 C07 180.000 0.0 1 +9P7 const_9 C03 C04 C05 C06 180.000 0.0 1 +9P7 const_10 C02 C03 C04 C05 0.000 0.0 1 +9P7 sp3_sp3_1 C08 C11 N12 C13 -60.000 10.0 3 +9P7 sp2_sp3_1 C07 C08 C11 N12 -90.000 20.0 6 +9P7 const_11 N02 C02 C03 C04 180.000 0.0 1 +9P7 sp2_sp2_1 C03 C02 N02 H20 180.000 5.0 2 +9P7 const_12 N02 C02 N01 C10 180.000 0.0 1 +9P7 sp3_sp3_2 C14 C13 N12 C11 180.000 10.0 3 +9P7 sp3_sp3_3 N12 C13 C14 C21 180.000 10.0 3 +9P7 sp2_sp3_2 C22 C21 C14 C13 -90.000 20.0 6 +9P7 const_13 C28 C24 C25 C26 180.000 0.0 1 +9P7 const_14 C27 C23 C24 C28 0.000 0.0 1 +9P7 const_15 C24 C25 C26 C21 0.000 0.0 1 +9P7 const_16 C21 C22 C23 C27 180.000 0.0 1 +9P7 sp2_sp3_3 C22 C23 C27 H8 150.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -248,64 +299,97 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -9P7 chir_1 N12 C11 C13 H13 both +9P7 chir_1 N12 C11 C13 H13 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -9P7 plan-1 C02 0.020 -9P7 plan-1 C03 0.020 -9P7 plan-1 C04 0.020 -9P7 plan-1 C05 0.020 -9P7 plan-1 C06 0.020 -9P7 plan-1 C07 0.020 -9P7 plan-1 C08 0.020 -9P7 plan-1 C09 0.020 -9P7 plan-1 C10 0.020 -9P7 plan-1 C11 0.020 -9P7 plan-1 H15 0.020 -9P7 plan-1 H16 0.020 -9P7 plan-1 H17 0.020 -9P7 plan-1 H18 0.020 -9P7 plan-1 H19 0.020 -9P7 plan-1 N01 0.020 -9P7 plan-1 N02 0.020 -9P7 plan-2 C14 0.020 -9P7 plan-2 C21 0.020 -9P7 plan-2 C22 0.020 -9P7 plan-2 C23 0.020 -9P7 plan-2 C24 0.020 -9P7 plan-2 C25 0.020 -9P7 plan-2 C26 0.020 -9P7 plan-2 C27 0.020 -9P7 plan-2 C28 0.020 -9P7 plan-2 H11 0.020 -9P7 plan-2 H12 0.020 -9P7 plan-2 H7 0.020 -9P7 plan-3 C02 0.020 -9P7 plan-3 H20 0.020 -9P7 plan-3 H21 0.020 -9P7 plan-3 N02 0.020 +9P7 plan-1 C04 0.020 +9P7 plan-1 C05 0.020 +9P7 plan-1 C06 0.020 +9P7 plan-1 C07 0.020 +9P7 plan-1 C08 0.020 +9P7 plan-1 C09 0.020 +9P7 plan-1 C10 0.020 +9P7 plan-1 C11 0.020 +9P7 plan-1 H15 0.020 +9P7 plan-1 H16 0.020 +9P7 plan-1 H17 0.020 +9P7 plan-1 N01 0.020 +9P7 plan-2 C02 0.020 +9P7 plan-2 C03 0.020 +9P7 plan-2 C04 0.020 +9P7 plan-2 C05 0.020 +9P7 plan-2 C06 0.020 +9P7 plan-2 C09 0.020 +9P7 plan-2 C10 0.020 +9P7 plan-2 H18 0.020 +9P7 plan-2 H19 0.020 +9P7 plan-2 N01 0.020 +9P7 plan-2 N02 0.020 +9P7 plan-3 C14 0.020 +9P7 plan-3 C21 0.020 +9P7 plan-3 C22 0.020 +9P7 plan-3 C23 0.020 +9P7 plan-3 C24 0.020 +9P7 plan-3 C25 0.020 +9P7 plan-3 C26 0.020 +9P7 plan-3 C27 0.020 +9P7 plan-3 C28 0.020 +9P7 plan-3 H11 0.020 +9P7 plan-3 H12 0.020 +9P7 plan-3 H7 0.020 +9P7 plan-4 C02 0.020 +9P7 plan-4 H20 0.020 +9P7 plan-4 H21 0.020 +9P7 plan-4 N02 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9P7 ring-1 C10 YES +9P7 ring-1 C08 YES +9P7 ring-1 C09 YES +9P7 ring-1 C07 YES +9P7 ring-1 C06 YES +9P7 ring-1 C05 YES +9P7 ring-2 C10 YES +9P7 ring-2 C05 YES +9P7 ring-2 C04 YES +9P7 ring-2 C03 YES +9P7 ring-2 C02 YES +9P7 ring-2 N01 YES +9P7 ring-3 C24 YES +9P7 ring-3 C25 YES +9P7 ring-3 C23 YES +9P7 ring-3 C22 YES +9P7 ring-3 C21 YES +9P7 ring-3 C26 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -9P7 SMILES ACDLabs 12.01 c31nc(ccc1ccc(CNCCc2cc(c(C#N)cc2)C)c3)N -9P7 InChI InChI 1.03 InChI=1S/C20H20N4/c1-14-10-15(2-5-18(14)12-21)8-9-23-13-16-3-4-17-6-7-20(22)24-19(17)11-16/h2-7,10-11,23H,8-9,13H2,1H3,(H2,22,24) -9P7 InChIKey InChI 1.03 OFELXUWNGBXCPK-UHFFFAOYSA-N -9P7 SMILES_CANONICAL CACTVS 3.385 Cc1cc(CCNCc2ccc3ccc(N)nc3c2)ccc1C#N -9P7 SMILES CACTVS 3.385 Cc1cc(CCNCc2ccc3ccc(N)nc3c2)ccc1C#N -9P7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1cc(ccc1C#N)CCNCc2ccc3ccc(nc3c2)N -9P7 SMILES "OpenEye OEToolkits" 2.0.6 Cc1cc(ccc1C#N)CCNCc2ccc3ccc(nc3c2)N +9P7 SMILES ACDLabs 12.01 "c31nc(ccc1ccc(CNCCc2cc(c(C#N)cc2)C)c3)N" +9P7 InChI InChI 1.03 "InChI=1S/C20H20N4/c1-14-10-15(2-5-18(14)12-21)8-9-23-13-16-3-4-17-6-7-20(22)24-19(17)11-16/h2-7,10-11,23H,8-9,13H2,1H3,(H2,22,24)" +9P7 InChIKey InChI 1.03 OFELXUWNGBXCPK-UHFFFAOYSA-N +9P7 SMILES_CANONICAL CACTVS 3.385 "Cc1cc(CCNCc2ccc3ccc(N)nc3c2)ccc1C#N" +9P7 SMILES CACTVS 3.385 "Cc1cc(CCNCc2ccc3ccc(N)nc3c2)ccc1C#N" +9P7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1C#N)CCNCc2ccc3ccc(nc3c2)N" +9P7 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1C#N)CCNCc2ccc3ccc(nc3c2)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -9P7 acedrg 243 "dictionary generator" -9P7 acedrg_database 11 "data source" -9P7 rdkit 2017.03.2 "Chemoinformatics tool" -9P7 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9P7 acedrg 326 "dictionary generator" +9P7 acedrg_database 12 "data source" +9P7 rdkit 2023.03.3 "Chemoinformatics tool" +9P7 servalcat 0.4.120 'optimization tool' diff --git a/9/9PM.cif b/9/9PM.cif index 96610b02a..e774d9f50 100644 --- a/9/9PM.cif +++ b/9/9PM.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,113 +7,161 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -9PM 9PM 4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-chlorobenzonitrile NON-POLYMER 41 24 . -# +9PM 9PM "4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-chlorobenzonitrile" NON-POLYMER 41 24 . + data_comp_9PM -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9PM N28 N NSP 0 -0.261 2.879 29.408 -9PM C27 C CSP 0 0.822 2.997 29.045 -9PM C24 C CR6 0 2.169 3.152 28.540 -9PM C23 C CR6 0 2.725 4.421 28.345 -9PM CL2 CL CL 0 1.826 5.866 28.699 -9PM C22 C CR16 0 4.019 4.546 27.859 -9PM C25 C CR16 0 2.924 2.019 28.243 -9PM C26 C CR16 0 4.215 2.162 27.759 -9PM C21 C CR6 0 4.777 3.418 27.561 -9PM C14 C CH2 0 6.187 3.554 27.032 -9PM C13 C CH2 0 6.282 3.172 25.555 -9PM N12 N NT1 0 7.623 3.406 24.986 -9PM C11 C CH2 0 8.629 2.457 25.444 -9PM C08 C CR6 0 9.970 2.539 24.735 -9PM C09 C CR16 0 10.880 1.518 24.852 -9PM C07 C CR16 0 10.317 3.678 23.953 -9PM C06 C CR16 0 11.522 3.764 23.314 -9PM C05 C CR66 0 12.463 2.714 23.427 -9PM C04 C CR16 0 13.733 2.740 22.791 -9PM C03 C CR16 0 14.582 1.698 22.944 -9PM C02 C CR6 0 14.184 0.581 23.747 -9PM N02 N NH2 0 15.024 -0.465 23.907 -9PM N01 N NRD6 0 13.004 0.518 24.358 -9PM C10 C CR66 0 12.132 1.576 24.208 -9PM H1 H H 0 4.383 5.400 27.732 -9PM H2 H H 0 2.562 1.160 28.370 -9PM H3 H H 0 4.723 1.393 27.559 -9PM H4 H H 0 6.781 2.976 27.555 -9PM H5 H H 0 6.491 4.480 27.145 -9PM H6 H H 0 5.625 3.698 25.050 -9PM H7 H H 0 6.048 2.224 25.456 -9PM H8 H H 0 7.546 3.326 24.103 -9PM H10 H H 0 8.278 1.547 25.333 -9PM H11 H H 0 8.783 2.598 26.402 -9PM H12 H H 0 10.663 0.772 25.364 -9PM H13 H H 0 9.704 4.386 23.866 -9PM H14 H H 0 11.728 4.531 22.796 -9PM H15 H H 0 13.983 3.479 22.266 -9PM H16 H H 0 15.428 1.694 22.532 -9PM H17 H H 0 15.145 -0.812 24.703 -9PM H18 H H 0 15.448 -0.795 23.213 +9PM N28 N1 N NSP 0 -0.195 3.479 29.530 +9PM C27 C1 C CSP 0 0.881 3.351 29.167 +9PM C24 C2 C CR6 0 2.242 3.188 28.707 +9PM C23 C3 C CR6 0 3.220 4.134 29.016 +9PM CL2 CL1 CL CL 0 2.839 5.539 29.963 +9PM C22 C4 C CR16 0 4.521 3.969 28.570 +9PM C25 C5 C CR16 0 2.587 2.078 27.946 +9PM C26 C6 C CR16 0 3.887 1.920 27.506 +9PM C21 C7 C CR6 0 4.870 2.858 27.808 +9PM C14 C8 C CH2 0 6.292 2.675 27.318 +9PM C13 C9 C CH2 0 6.536 3.304 25.948 +9PM N12 N2 N N31 0 7.948 3.150 25.522 +9PM C11 C10 C CH2 0 8.275 2.104 24.516 +9PM C08 C11 C CR6 0 9.675 2.227 23.962 +9PM C09 C12 C CR16 0 10.754 1.856 24.730 +9PM C07 C13 C CR16 0 9.893 2.719 22.681 +9PM C06 C14 C CR16 0 11.151 2.838 22.166 +9PM C05 C15 C CR66 0 12.271 2.461 22.936 +9PM C04 C16 C CR16 0 13.603 2.560 22.460 +9PM C03 C17 C CR16 0 14.625 2.181 23.252 +9PM C02 C18 C CR6 0 14.347 1.683 24.565 +9PM N02 N3 N NH2 0 15.374 1.299 25.366 +9PM N01 N4 N N20 0 13.112 1.576 25.043 +9PM C10 C19 C CR66 0 12.064 1.962 24.240 +9PM H1 H1 H H 0 5.164 4.608 28.784 +9PM H2 H2 H H 0 1.936 1.430 27.729 +9PM H3 H3 H H 0 4.113 1.164 26.989 +9PM H4 H4 H H 0 6.911 3.075 27.964 +9PM H5 H5 H H 0 6.497 1.719 27.267 +9PM H6 H6 H H 0 5.937 2.887 25.291 +9PM H7 H7 H H 0 6.316 4.259 25.993 +9PM H8 H8 H H 0 8.224 3.940 25.223 +9PM H10 H10 H H 0 8.175 1.220 24.936 +9PM H11 H11 H H 0 7.629 2.157 23.775 +9PM H12 H12 H H 0 10.608 1.520 25.605 +9PM H13 H13 H H 0 9.153 2.975 22.153 +9PM H14 H14 H H 0 11.270 3.175 21.289 +9PM H15 H15 H H 0 13.774 2.890 21.594 +9PM H16 H16 H H 0 15.515 2.239 22.955 +9PM H17 H17 H H 0 15.209 0.994 26.171 +9PM H18 H18 H H 0 16.204 1.354 25.087 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9PM N28 N(CC[6a]) +9PM C27 C(C[6a]C[6a]2)(N) +9PM C24 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +9PM C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(Cl){1|C<3>,1|C<4>,1|H<1>} +9PM CL2 Cl(C[6a]C[6a]2) +9PM C22 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<2>,1|C<3>,1|H<1>} +9PM C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|C<4>} +9PM C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +9PM C21 C[6a](C[6a]C[6a]H)2(CCHH){1|Cl<1>,1|C<3>,1|H<1>} +9PM C14 C(C[6a]C[6a]2)(CHHN)(H)2 +9PM C13 C(CC[6a]HH)(NCH)(H)2 +9PM N12 N(CC[6a]HH)(CCHH)(H) +9PM C11 C(C[6a]C[6a]2)(NCH)(H)2 +9PM C08 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CHHN){1|C<3>,1|H<1>,1|N<2>} +9PM C09 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(H){1|H<1>,3|C<3>} +9PM C07 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +9PM C06 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +9PM C05 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} +9PM C04 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +9PM C03 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]N)(H){2|C<3>} +9PM C02 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(NHH){1|H<1>,2|C<3>} +9PM N02 N(C[6a]C[6a]N[6a])(H)2 +9PM N01 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N){2|H<1>,3|C<3>} +9PM C10 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,1|N<3>,2|C<3>,2|H<1>} +9PM H1 H(C[6a]C[6a]2) +9PM H2 H(C[6a]C[6a]2) +9PM H3 H(C[6a]C[6a]2) +9PM H4 H(CC[6a]CH) +9PM H5 H(CC[6a]CH) +9PM H6 H(CCHN) +9PM H7 H(CCHN) +9PM H8 H(NCC) +9PM H10 H(CC[6a]HN) +9PM H11 H(CC[6a]HN) +9PM H12 H(C[6a]C[6a,6a]C[6a]) +9PM H13 H(C[6a]C[6a]2) +9PM H14 H(C[6a]C[6a,6a]C[6a]) +9PM H15 H(C[6a]C[6a,6a]C[6a]) +9PM H16 H(C[6a]C[6a]2) +9PM H17 H(NC[6a]H) +9PM H18 H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9PM C04 C03 DOUBLE y 1.348 0.0118 1.348 0.0118 -9PM C05 C04 SINGLE y 1.419 0.0101 1.419 0.0101 -9PM C03 C02 SINGLE y 1.427 0.0100 1.427 0.0100 -9PM C06 C05 DOUBLE y 1.412 0.0100 1.412 0.0100 -9PM C07 C06 SINGLE y 1.363 0.0100 1.363 0.0100 -9PM C05 C10 SINGLE y 1.416 0.0100 1.416 0.0100 -9PM C02 N02 SINGLE n 1.351 0.0187 1.351 0.0187 -9PM C02 N01 DOUBLE y 1.325 0.0100 1.325 0.0100 -9PM C08 C07 DOUBLE y 1.417 0.0100 1.417 0.0100 -9PM N01 C10 SINGLE y 1.375 0.0112 1.375 0.0112 -9PM C09 C10 DOUBLE y 1.407 0.0100 1.407 0.0100 -9PM C08 C09 SINGLE y 1.368 0.0100 1.368 0.0100 -9PM C11 C08 SINGLE n 1.506 0.0191 1.506 0.0191 -9PM N12 C11 SINGLE n 1.454 0.0100 1.454 0.0100 -9PM C13 N12 SINGLE n 1.471 0.0137 1.471 0.0137 -9PM C14 C13 SINGLE n 1.525 0.0180 1.525 0.0180 -9PM C21 C14 SINGLE n 1.511 0.0100 1.511 0.0100 -9PM C22 C21 DOUBLE y 1.385 0.0109 1.385 0.0109 -9PM C23 C22 SINGLE y 1.380 0.0128 1.380 0.0128 -9PM C26 C21 SINGLE y 1.385 0.0110 1.385 0.0110 -9PM C23 CL2 SINGLE n 1.738 0.0100 1.738 0.0100 -9PM C24 C23 DOUBLE y 1.396 0.0100 1.396 0.0100 -9PM C25 C26 DOUBLE y 1.383 0.0100 1.383 0.0100 -9PM C24 C25 SINGLE y 1.392 0.0100 1.392 0.0100 -9PM C27 C24 SINGLE n 1.446 0.0100 1.446 0.0100 -9PM N28 C27 TRIPLE n 1.149 0.0200 1.149 0.0200 -9PM C22 H1 SINGLE n 1.082 0.0130 0.937 0.0118 -9PM C25 H2 SINGLE n 1.082 0.0130 0.941 0.0168 -9PM C26 H3 SINGLE n 1.082 0.0130 0.943 0.0173 -9PM C14 H4 SINGLE n 1.089 0.0100 0.981 0.0158 -9PM C14 H5 SINGLE n 1.089 0.0100 0.981 0.0158 -9PM C13 H6 SINGLE n 1.089 0.0100 0.982 0.0143 -9PM C13 H7 SINGLE n 1.089 0.0100 0.982 0.0143 -9PM N12 H8 SINGLE n 1.036 0.0160 0.890 0.0200 -9PM C11 H10 SINGLE n 1.089 0.0100 0.981 0.0172 -9PM C11 H11 SINGLE n 1.089 0.0100 0.981 0.0172 -9PM C09 H12 SINGLE n 1.082 0.0130 0.930 0.0100 -9PM C07 H13 SINGLE n 1.082 0.0130 0.941 0.0105 -9PM C06 H14 SINGLE n 1.082 0.0130 0.948 0.0200 -9PM C04 H15 SINGLE n 1.082 0.0130 0.940 0.0117 -9PM C03 H16 SINGLE n 1.082 0.0130 0.941 0.0161 -9PM N02 H17 SINGLE n 1.016 0.0100 0.877 0.0200 -9PM N02 H18 SINGLE n 1.016 0.0100 0.877 0.0200 +9PM C04 C03 DOUBLE y 1.348 0.0100 1.348 0.0100 +9PM C05 C04 SINGLE y 1.420 0.0115 1.420 0.0115 +9PM C03 C02 SINGLE y 1.428 0.0100 1.428 0.0100 +9PM C06 C05 DOUBLE y 1.412 0.0100 1.412 0.0100 +9PM C07 C06 SINGLE y 1.364 0.0100 1.364 0.0100 +9PM C05 C10 SINGLE y 1.415 0.0100 1.415 0.0100 +9PM C02 N02 SINGLE n 1.355 0.0110 1.355 0.0110 +9PM C02 N01 DOUBLE y 1.326 0.0100 1.326 0.0100 +9PM C08 C07 DOUBLE y 1.377 0.0200 1.377 0.0200 +9PM N01 C10 SINGLE y 1.376 0.0100 1.376 0.0100 +9PM C09 C10 DOUBLE y 1.403 0.0100 1.403 0.0100 +9PM C08 C09 SINGLE y 1.373 0.0112 1.373 0.0112 +9PM C11 C08 SINGLE n 1.508 0.0100 1.508 0.0100 +9PM N12 C11 SINGLE n 1.471 0.0194 1.471 0.0194 +9PM C13 N12 SINGLE n 1.464 0.0200 1.464 0.0200 +9PM C14 C13 SINGLE n 1.522 0.0182 1.522 0.0182 +9PM C21 C14 SINGLE n 1.511 0.0105 1.511 0.0105 +9PM C22 C21 DOUBLE y 1.390 0.0100 1.390 0.0100 +9PM C23 C22 SINGLE y 1.383 0.0118 1.383 0.0118 +9PM C26 C21 SINGLE y 1.390 0.0116 1.390 0.0116 +9PM C23 CL2 SINGLE n 1.737 0.0100 1.737 0.0100 +9PM C24 C23 DOUBLE y 1.396 0.0100 1.396 0.0100 +9PM C25 C26 DOUBLE y 1.382 0.0101 1.382 0.0101 +9PM C24 C25 SINGLE y 1.391 0.0111 1.391 0.0111 +9PM C27 C24 SINGLE n 1.445 0.0100 1.445 0.0100 +9PM N28 C27 TRIPLE n 1.143 0.0104 1.143 0.0104 +9PM C22 H1 SINGLE n 1.085 0.0150 0.932 0.0100 +9PM C25 H2 SINGLE n 1.085 0.0150 0.943 0.0163 +9PM C26 H3 SINGLE n 1.085 0.0150 0.944 0.0143 +9PM C14 H4 SINGLE n 1.092 0.0100 0.979 0.0139 +9PM C14 H5 SINGLE n 1.092 0.0100 0.979 0.0139 +9PM C13 H6 SINGLE n 1.092 0.0100 0.981 0.0146 +9PM C13 H7 SINGLE n 1.092 0.0100 0.981 0.0146 +9PM N12 H8 SINGLE n 1.018 0.0520 0.885 0.0200 +9PM C11 H10 SINGLE n 1.092 0.0100 0.983 0.0132 +9PM C11 H11 SINGLE n 1.092 0.0100 0.983 0.0132 +9PM C09 H12 SINGLE n 1.085 0.0150 0.948 0.0100 +9PM C07 H13 SINGLE n 1.085 0.0150 0.945 0.0100 +9PM C06 H14 SINGLE n 1.085 0.0150 0.947 0.0200 +9PM C04 H15 SINGLE n 1.085 0.0150 0.942 0.0160 +9PM C03 H16 SINGLE n 1.085 0.0150 0.940 0.0200 +9PM N02 H17 SINGLE n 1.013 0.0120 0.875 0.0200 +9PM N02 H18 SINGLE n 1.013 0.0120 0.875 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -122,77 +169,78 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9PM C24 C27 N28 177.968 1.50 -9PM C23 C24 C25 120.153 1.50 -9PM C23 C24 C27 120.479 1.50 -9PM C25 C24 C27 119.368 1.50 -9PM C22 C23 CL2 118.772 1.50 -9PM C22 C23 C24 120.224 1.50 -9PM CL2 C23 C24 121.004 1.50 -9PM C21 C22 C23 120.017 1.50 -9PM C21 C22 H1 120.145 1.50 -9PM C23 C22 H1 119.839 1.50 -9PM C26 C25 C24 120.107 1.50 -9PM C26 C25 H2 119.814 1.50 -9PM C24 C25 H2 120.079 1.50 -9PM C21 C26 C25 121.243 1.50 -9PM C21 C26 H3 119.304 1.50 -9PM C25 C26 H3 119.454 1.50 -9PM C14 C21 C22 120.750 1.50 -9PM C14 C21 C26 120.993 1.50 -9PM C22 C21 C26 118.256 1.50 -9PM C13 C14 C21 112.139 1.84 -9PM C13 C14 H4 109.025 1.50 -9PM C13 C14 H5 109.025 1.50 -9PM C21 C14 H4 109.239 1.50 -9PM C21 C14 H5 109.239 1.50 -9PM H4 C14 H5 107.823 1.50 -9PM N12 C13 C14 111.644 2.18 -9PM N12 C13 H6 109.402 1.50 -9PM N12 C13 H7 109.402 1.50 -9PM C14 C13 H6 109.189 1.50 -9PM C14 C13 H7 109.189 1.50 -9PM H6 C13 H7 108.162 1.50 -9PM C11 N12 C13 112.912 1.50 -9PM C11 N12 H8 107.963 3.00 -9PM C13 N12 H8 108.280 3.00 -9PM C08 C11 N12 113.235 1.50 -9PM C08 C11 H10 108.726 1.50 -9PM C08 C11 H11 108.726 1.50 -9PM N12 C11 H10 108.965 1.50 -9PM N12 C11 H11 108.965 1.50 -9PM H10 C11 H11 107.860 1.50 -9PM C07 C08 C09 118.928 1.50 -9PM C07 C08 C11 119.198 1.79 -9PM C09 C08 C11 121.874 1.50 -9PM C10 C09 C08 120.811 1.50 -9PM C10 C09 H12 119.660 1.50 -9PM C08 C09 H12 119.529 1.50 -9PM C06 C07 C08 121.285 1.50 -9PM C06 C07 H13 119.392 1.50 -9PM C08 C07 H13 119.323 1.50 -9PM C05 C06 C07 120.296 1.50 -9PM C05 C06 H14 119.958 1.50 -9PM C07 C06 H14 119.747 1.50 -9PM C04 C05 C06 122.157 1.50 -9PM C04 C05 C10 118.695 1.50 -9PM C06 C05 C10 119.148 1.50 -9PM C03 C04 C05 120.068 1.50 -9PM C03 C04 H15 119.989 1.50 -9PM C05 C04 H15 119.942 1.50 -9PM C04 C03 C02 119.143 1.50 -9PM C04 C03 H16 121.257 1.50 -9PM C02 C03 H16 119.600 2.17 -9PM C03 C02 N02 120.023 1.50 -9PM C03 C02 N01 122.313 1.50 -9PM N02 C02 N01 117.664 1.50 -9PM C02 N02 H17 119.897 1.50 -9PM C02 N02 H18 119.897 1.50 -9PM H17 N02 H18 120.205 1.85 -9PM C02 N01 C10 117.585 1.50 -9PM C05 C10 N01 122.197 1.50 -9PM C05 C10 C09 119.532 1.50 -9PM N01 C10 C09 118.272 1.50 +9PM C24 C27 N28 180.000 3.00 +9PM C23 C24 C25 119.501 1.50 +9PM C23 C24 C27 120.741 1.50 +9PM C25 C24 C27 119.758 1.50 +9PM C22 C23 CL2 118.648 1.50 +9PM C22 C23 C24 120.257 1.61 +9PM CL2 C23 C24 121.096 1.50 +9PM C21 C22 C23 119.969 1.50 +9PM C21 C22 H1 120.222 1.50 +9PM C23 C22 H1 119.809 1.50 +9PM C26 C25 C24 120.308 1.50 +9PM C26 C25 H2 119.686 1.50 +9PM C24 C25 H2 120.006 1.50 +9PM C21 C26 C25 121.321 1.50 +9PM C21 C26 H3 119.264 1.50 +9PM C25 C26 H3 119.415 1.50 +9PM C14 C21 C22 120.536 2.28 +9PM C14 C21 C26 120.820 1.98 +9PM C22 C21 C26 118.644 1.50 +9PM C13 C14 C21 112.595 3.00 +9PM C13 C14 H4 108.963 1.50 +9PM C13 C14 H5 108.963 1.50 +9PM C21 C14 H4 109.203 1.50 +9PM C21 C14 H5 109.203 1.50 +9PM H4 C14 H5 107.848 1.76 +9PM N12 C13 C14 110.731 2.06 +9PM N12 C13 H6 109.328 1.50 +9PM N12 C13 H7 109.328 1.50 +9PM C14 C13 H6 109.173 1.50 +9PM C14 C13 H7 109.173 1.50 +9PM H6 C13 H7 108.141 1.50 +9PM C11 N12 C13 112.626 3.00 +9PM C11 N12 H8 109.678 3.00 +9PM C13 N12 H8 108.653 3.00 +9PM C08 C11 N12 113.118 1.50 +9PM C08 C11 H10 108.951 1.50 +9PM C08 C11 H11 108.951 1.50 +9PM N12 C11 H10 108.872 1.50 +9PM N12 C11 H11 108.872 1.50 +9PM H10 C11 H11 107.905 1.50 +9PM C07 C08 C09 118.892 1.50 +9PM C07 C08 C11 120.379 2.42 +9PM C09 C08 C11 120.730 3.00 +9PM C10 C09 C08 121.095 1.50 +9PM C10 C09 H12 119.532 1.50 +9PM C08 C09 H12 119.373 1.50 +9PM C06 C07 C08 121.092 1.50 +9PM C06 C07 H13 119.469 1.50 +9PM C08 C07 H13 119.439 1.50 +9PM C05 C06 C07 120.288 1.50 +9PM C05 C06 H14 119.981 1.50 +9PM C07 C06 H14 119.731 1.50 +9PM C04 C05 C06 122.205 1.50 +9PM C04 C05 C10 118.695 1.50 +9PM C06 C05 C10 119.099 1.50 +9PM C03 C04 C05 120.114 1.50 +9PM C03 C04 H15 119.869 1.50 +9PM C05 C04 H15 120.018 1.50 +9PM C04 C03 C02 119.061 1.50 +9PM C04 C03 H16 121.007 1.71 +9PM C02 C03 H16 119.932 2.47 +9PM C03 C02 N02 119.449 1.50 +9PM C03 C02 N01 122.431 1.50 +9PM N02 C02 N01 118.120 1.50 +9PM C02 N02 H17 119.708 3.00 +9PM C02 N02 H18 119.708 3.00 +9PM H17 N02 H18 120.585 3.00 +9PM C02 N01 C10 117.774 2.05 +9PM C05 C10 N01 121.924 1.50 +9PM C05 C10 C09 119.534 1.50 +9PM N01 C10 C09 118.542 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -203,30 +251,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9PM sp3_sp3_7 C14 C13 N12 C11 180.000 10.0 3 -9PM sp3_sp3_2 C08 C11 N12 C13 -60.000 10.0 3 -9PM sp2_sp3_2 C07 C08 C11 N12 -90.000 10.0 6 -9PM const_59 C11 C08 C09 C10 180.000 10.0 2 -9PM const_18 C06 C07 C08 C11 180.000 10.0 2 -9PM const_33 C08 C09 C10 C05 0.000 10.0 2 -9PM const_21 C05 C06 C07 C08 0.000 10.0 2 -9PM const_27 C04 C05 C06 C07 180.000 10.0 2 -9PM const_sp2_sp2_2 C03 C04 C05 C06 180.000 5.0 2 -9PM const_29 C04 C05 C10 N01 0.000 10.0 2 -9PM const_sp2_sp2_5 C02 C03 C04 C05 0.000 5.0 2 -9PM const_11 N02 C02 C03 C04 180.000 10.0 2 -9PM other_tor_1 N28 C27 C24 C23 90.000 10.0 1 -9PM sp2_sp2_1 C03 C02 N02 H17 180.000 5.0 2 -9PM const_14 N02 C02 N01 C10 180.000 10.0 2 -9PM const_15 C05 C10 N01 C02 0.000 10.0 2 -9PM const_40 CL2 C23 C24 C27 0.000 10.0 2 -9PM const_63 C27 C24 C25 C26 180.000 10.0 2 -9PM const_42 C21 C22 C23 CL2 180.000 10.0 2 -9PM const_47 C14 C21 C22 C23 180.000 10.0 2 -9PM const_53 C24 C25 C26 C21 0.000 10.0 2 -9PM const_51 C14 C21 C26 C25 180.000 10.0 2 -9PM sp2_sp3_8 C22 C21 C14 C13 -90.000 10.0 6 -9PM sp3_sp3_13 N12 C13 C14 C21 180.000 10.0 3 +9PM sp3_sp3_1 C14 C13 N12 C11 180.000 10.0 3 +9PM sp3_sp3_2 C08 C11 N12 C13 -60.000 10.0 3 +9PM sp2_sp3_1 C07 C08 C11 N12 -90.000 20.0 6 +9PM const_0 C11 C08 C09 C10 180.000 0.0 1 +9PM const_1 C06 C07 C08 C11 180.000 0.0 1 +9PM const_2 C08 C09 C10 C05 0.000 0.0 1 +9PM const_3 C05 C06 C07 C08 0.000 0.0 1 +9PM const_4 C04 C05 C06 C07 180.000 0.0 1 +9PM const_5 C03 C04 C05 C06 180.000 0.0 1 +9PM const_6 C04 C05 C10 N01 0.000 0.0 1 +9PM const_7 C02 C03 C04 C05 0.000 0.0 1 +9PM const_8 N02 C02 C03 C04 180.000 0.0 1 +9PM sp2_sp2_1 C03 C02 N02 H17 180.000 5.0 2 +9PM const_9 N02 C02 N01 C10 180.000 0.0 1 +9PM const_10 C05 C10 N01 C02 0.000 0.0 1 +9PM const_11 CL2 C23 C24 C27 0.000 0.0 1 +9PM const_12 C27 C24 C25 C26 180.000 0.0 1 +9PM const_13 C21 C22 C23 CL2 180.000 0.0 1 +9PM const_14 C14 C21 C22 C23 180.000 0.0 1 +9PM const_15 C24 C25 C26 C21 0.000 0.0 1 +9PM const_16 C14 C21 C26 C25 180.000 0.0 1 +9PM sp2_sp3_2 C22 C21 C14 C13 -90.000 20.0 6 +9PM sp3_sp3_3 N12 C13 C14 C21 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -235,64 +283,97 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -9PM chir_1 N12 C11 C13 H8 both +9PM chir_1 N12 C11 C13 H8 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -9PM plan-1 C02 0.020 -9PM plan-1 C03 0.020 -9PM plan-1 C04 0.020 -9PM plan-1 C05 0.020 -9PM plan-1 C06 0.020 -9PM plan-1 C07 0.020 -9PM plan-1 C08 0.020 -9PM plan-1 C09 0.020 -9PM plan-1 C10 0.020 -9PM plan-1 C11 0.020 -9PM plan-1 H12 0.020 -9PM plan-1 H13 0.020 -9PM plan-1 H14 0.020 -9PM plan-1 H15 0.020 -9PM plan-1 H16 0.020 -9PM plan-1 N01 0.020 -9PM plan-1 N02 0.020 -9PM plan-2 C14 0.020 -9PM plan-2 C21 0.020 -9PM plan-2 C22 0.020 -9PM plan-2 C23 0.020 -9PM plan-2 C24 0.020 -9PM plan-2 C25 0.020 -9PM plan-2 C26 0.020 -9PM plan-2 C27 0.020 -9PM plan-2 CL2 0.020 -9PM plan-2 H1 0.020 -9PM plan-2 H2 0.020 -9PM plan-2 H3 0.020 -9PM plan-3 C02 0.020 -9PM plan-3 H17 0.020 -9PM plan-3 H18 0.020 -9PM plan-3 N02 0.020 +9PM plan-1 C04 0.020 +9PM plan-1 C05 0.020 +9PM plan-1 C06 0.020 +9PM plan-1 C07 0.020 +9PM plan-1 C08 0.020 +9PM plan-1 C09 0.020 +9PM plan-1 C10 0.020 +9PM plan-1 C11 0.020 +9PM plan-1 H12 0.020 +9PM plan-1 H13 0.020 +9PM plan-1 H14 0.020 +9PM plan-1 N01 0.020 +9PM plan-2 C02 0.020 +9PM plan-2 C03 0.020 +9PM plan-2 C04 0.020 +9PM plan-2 C05 0.020 +9PM plan-2 C06 0.020 +9PM plan-2 C09 0.020 +9PM plan-2 C10 0.020 +9PM plan-2 H15 0.020 +9PM plan-2 H16 0.020 +9PM plan-2 N01 0.020 +9PM plan-2 N02 0.020 +9PM plan-3 C14 0.020 +9PM plan-3 C21 0.020 +9PM plan-3 C22 0.020 +9PM plan-3 C23 0.020 +9PM plan-3 C24 0.020 +9PM plan-3 C25 0.020 +9PM plan-3 C26 0.020 +9PM plan-3 C27 0.020 +9PM plan-3 CL2 0.020 +9PM plan-3 H1 0.020 +9PM plan-3 H2 0.020 +9PM plan-3 H3 0.020 +9PM plan-4 C02 0.020 +9PM plan-4 H17 0.020 +9PM plan-4 H18 0.020 +9PM plan-4 N02 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9PM ring-1 C08 YES +9PM ring-1 C09 YES +9PM ring-1 C07 YES +9PM ring-1 C06 YES +9PM ring-1 C05 YES +9PM ring-1 C10 YES +9PM ring-2 C05 YES +9PM ring-2 C04 YES +9PM ring-2 C03 YES +9PM ring-2 C02 YES +9PM ring-2 N01 YES +9PM ring-2 C10 YES +9PM ring-3 C24 YES +9PM ring-3 C23 YES +9PM ring-3 C22 YES +9PM ring-3 C25 YES +9PM ring-3 C26 YES +9PM ring-3 C21 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -9PM SMILES ACDLabs 12.01 N#Cc1ccc(cc1Cl)CCNCc2cc3c(cc2)ccc(N)n3 -9PM InChI InChI 1.03 InChI=1S/C19H17ClN4/c20-17-9-13(1-4-16(17)11-21)7-8-23-12-14-2-3-15-5-6-19(22)24-18(15)10-14/h1-6,9-10,23H,7-8,12H2,(H2,22,24) -9PM InChIKey InChI 1.03 KZMLSFIKJMMRRD-UHFFFAOYSA-N -9PM SMILES_CANONICAL CACTVS 3.385 Nc1ccc2ccc(CNCCc3ccc(C#N)c(Cl)c3)cc2n1 -9PM SMILES CACTVS 3.385 Nc1ccc2ccc(CNCCc3ccc(C#N)c(Cl)c3)cc2n1 -9PM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc(cc2c1ccc(n2)N)CNCCc3ccc(c(c3)Cl)C#N -9PM SMILES "OpenEye OEToolkits" 2.0.6 c1cc(cc2c1ccc(n2)N)CNCCc3ccc(c(c3)Cl)C#N +9PM SMILES ACDLabs 12.01 "N#Cc1ccc(cc1Cl)CCNCc2cc3c(cc2)ccc(N)n3" +9PM InChI InChI 1.03 "InChI=1S/C19H17ClN4/c20-17-9-13(1-4-16(17)11-21)7-8-23-12-14-2-3-15-5-6-19(22)24-18(15)10-14/h1-6,9-10,23H,7-8,12H2,(H2,22,24)" +9PM InChIKey InChI 1.03 KZMLSFIKJMMRRD-UHFFFAOYSA-N +9PM SMILES_CANONICAL CACTVS 3.385 "Nc1ccc2ccc(CNCCc3ccc(C#N)c(Cl)c3)cc2n1" +9PM SMILES CACTVS 3.385 "Nc1ccc2ccc(CNCCc3ccc(C#N)c(Cl)c3)cc2n1" +9PM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc2c1ccc(n2)N)CNCCc3ccc(c(c3)Cl)C#N" +9PM SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc2c1ccc(n2)N)CNCCc3ccc(c(c3)Cl)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -9PM acedrg 243 "dictionary generator" -9PM acedrg_database 11 "data source" -9PM rdkit 2017.03.2 "Chemoinformatics tool" -9PM refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9PM acedrg 326 "dictionary generator" +9PM acedrg_database 12 "data source" +9PM rdkit 2023.03.3 "Chemoinformatics tool" +9PM servalcat 0.4.120 'optimization tool' diff --git a/9/9S0.cif b/9/9S0.cif index fab826c30..7f18df301 100644 --- a/9/9S0.cif +++ b/9/9S0.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,119 +7,170 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -9S0 9S0 (4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile NON-POLYMER 44 27 . -# +9S0 9S0 "(4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile" NON-POLYMER 44 27 . + data_comp_9S0 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9S0 O1 O O2 0 1.658 2.269 54.476 -9S0 O2 O O2 0 7.468 -1.540 57.984 -9S0 C11 C CH1 0 3.744 1.390 56.403 -9S0 C12 C CR56 0 2.329 0.921 56.428 -9S0 C13 C CR6 0 4.708 0.221 56.226 -9S0 C14 C CR56 0 1.429 1.381 55.492 -9S0 C15 C CR6 0 3.929 2.444 55.320 -9S0 C19 C CR6 0 5.543 -1.629 54.898 -9S0 C18 C CR16 0 4.664 -0.552 55.066 -9S0 C17 C CR6 0 2.916 2.812 54.420 -9S0 C16 C CR5 0 1.610 0.030 57.249 -9S0 N7 N NRD5 0 0.341 -0.025 56.811 -9S0 N8 N N 1 5.470 -2.430 53.650 -9S0 N9 N NH2 0 2.977 3.704 53.420 -9S0 C20 C CR16 0 5.636 -0.088 57.222 -9S0 C21 C CR6 0 6.517 -1.153 57.074 -9S0 C22 C CR6 0 6.480 -1.937 55.906 -9S0 N6 N NR5 0 0.240 0.807 55.733 -9S0 C26 C CH3 0 7.558 -0.886 59.249 -9S0 C25 C CH2 0 2.353 0.101 59.668 -9S0 C24 C CH2 0 2.108 -0.753 58.423 -9S0 C23 C CSP 0 5.191 3.079 55.234 -9S0 O3 O OH1 0 7.350 -2.993 55.749 -9S0 O4 O OC -1 4.493 -2.305 52.923 -9S0 O5 O O 0 6.387 -3.194 53.384 -9S0 N10 N NSP 0 6.221 3.589 55.244 -9S0 C27 C CH3 0 2.987 -0.680 60.795 -9S0 H5 H H 0 3.938 1.816 57.272 -9S0 H6 H H 0 4.042 -0.342 54.404 -9S0 H3 H H 0 3.713 4.131 53.258 -9S0 H4 H H 0 2.276 3.858 52.929 -9S0 H7 H H 0 5.660 0.435 57.997 -9S0 H2 H H 0 -0.505 0.941 55.269 -9S0 H13 H H 0 6.711 -0.965 59.717 -9S0 H14 H H 0 7.770 0.053 59.115 -9S0 H12 H H 0 8.258 -1.302 59.778 -9S0 H11 H H 0 1.501 0.467 59.973 -9S0 H10 H H 0 2.933 0.848 59.430 -9S0 H9 H H 0 2.947 -1.198 58.175 -9S0 H8 H H 0 1.453 -1.451 58.641 -9S0 H1 H H 0 7.685 -3.389 56.438 -9S0 H15 H H 0 3.106 -0.099 61.567 -9S0 H16 H H 0 3.853 -1.019 60.509 -9S0 H17 H H 0 2.412 -1.426 61.038 +9S0 O1 O1 O O 0 1.730 2.476 54.539 +9S0 O2 O2 O O 0 7.375 -1.779 57.918 +9S0 C11 C1 C CH1 0 3.815 1.419 56.406 +9S0 C12 C2 C CR56 0 2.356 1.046 56.446 +9S0 C13 C3 C CR6 0 4.707 0.193 56.210 +9S0 C14 C4 C CR56 0 1.465 1.586 55.541 +9S0 C15 C5 C CR6 0 4.000 2.472 55.307 +9S0 C19 C6 C CR6 0 5.423 -1.686 54.862 +9S0 C18 C7 C CR16 0 4.616 -0.563 55.051 +9S0 C17 C8 C CR6 0 3.031 2.901 54.450 +9S0 C16 C9 C CR5 0 1.583 0.205 57.248 +9S0 N7 N1 N N20 0 0.321 0.248 56.838 +9S0 N8 N2 N NH0 1 5.301 -2.466 53.617 +9S0 N9 N3 N NH2 0 3.144 3.774 53.438 +9S0 C20 C10 C CR16 0 5.615 -0.177 57.197 +9S0 C21 C11 C CR6 0 6.435 -1.290 57.041 +9S0 C22 C12 C CR6 0 6.348 -2.069 55.856 +9S0 N6 N4 N NH1 0 0.239 1.097 55.783 +9S0 C26 C13 C CH3 0 7.634 -1.157 59.183 +9S0 C25 C14 C CH2 0 2.259 0.141 59.690 +9S0 C24 C15 C CH2 0 2.016 -0.646 58.400 +9S0 C23 C16 C CSP 0 5.299 3.027 55.194 +9S0 O3 O3 O OH1 0 7.171 -3.121 55.785 +9S0 O4 O4 O OC -1 4.492 -2.118 52.766 +9S0 O5 O5 O O 0 6.016 -3.447 53.469 +9S0 N10 N5 N NSP 0 6.347 3.474 55.102 +9S0 C27 C17 C CH3 0 2.891 -0.660 60.812 +9S0 H5 H5 H H 0 4.042 1.838 57.263 +9S0 H6 H6 H H 0 4.002 -0.309 54.393 +9S0 H3 H3 H H 0 2.446 3.991 52.960 +9S0 H4 H4 H H 0 3.912 4.133 53.239 +9S0 H7 H7 H H 0 5.670 0.338 57.978 +9S0 H2 H2 H H 0 -0.515 1.271 55.361 +9S0 H13 H13 H H 0 7.931 -0.243 59.042 +9S0 H14 H14 H H 0 8.327 -1.653 59.648 +9S0 H12 H12 H H 0 6.823 -1.157 59.718 +9S0 H11 H11 H H 0 1.406 0.497 60.004 +9S0 H10 H10 H H 0 2.836 0.903 59.487 +9S0 H9 H9 H H 0 2.833 -1.108 58.154 +9S0 H8 H8 H H 0 1.335 -1.316 58.569 +9S0 H1 H1 H H 0 7.667 -3.202 56.484 +9S0 H15 H15 H H 0 3.007 -0.088 61.595 +9S0 H16 H16 H H 0 3.763 -0.995 60.526 +9S0 H17 H17 H H 0 2.314 -1.413 61.044 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9S0 O1 O[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]N){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|N<2>} +9S0 O2 O(C[6a]C[6a]2)(CH3) +9S0 C11 C[6](C[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]C)(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>,2|H<1>,2|N<3>} +9S0 C12 C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]H)(C[5a]N[5a]C){1|C<2>,1|H<1>,3|C<3>} +9S0 C13 C[6a](C[6]C[5a,6]C[6]H)(C[6a]C[6a]H)2{1|C<2>,1|N<3>,1|O<2>,4|C<3>} +9S0 C14 C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a]H)(O[6]C[6]){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +9S0 C15 C[6](C[6]C[5a,6]C[6a]H)(C[6]O[6]N)(CN){4|C<3>} +9S0 C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NOO){1|C<3>,1|C<4>,1|O<2>} +9S0 C18 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]N)(H){1|O<2>,2|H<1>,3|C<3>} +9S0 C17 C[6](O[6]C[5a,6])(C[6]C[6]C)(NHH){1|H<1>,1|N<3>,2|C<3>} +9S0 C16 C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CCHH){1|O<2>,2|C<3>,2|H<1>} +9S0 N7 N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H){1|C<4>,1|O<2>} +9S0 N8 N(C[6a]C[6a]2)(O)2 +9S0 N9 N(C[6]C[6]O[6])(H)2 +9S0 C20 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]O)(H){1|O<2>,2|H<1>,3|C<3>} +9S0 C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|N<3>} +9S0 C22 C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(OH){1|C<3>,2|H<1>} +9S0 N6 N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a])(H){1|C<3>,2|C<4>} +9S0 C26 C(OC[6a])(H)3 +9S0 C25 C(CC[5a]HH)(CH3)(H)2 +9S0 C24 C(C[5a]C[5a,6]N[5a])(CCHH)(H)2 +9S0 C23 C(C[6]C[6]2)(N) +9S0 O3 O(C[6a]C[6a]2)(H) +9S0 O4 O(NC[6a]O) +9S0 O5 O(NC[6a]O) +9S0 N10 N(CC[6]) +9S0 C27 C(CCHH)(H)3 +9S0 H5 H(C[6]C[5a,6]C[6a]C[6]) +9S0 H6 H(C[6a]C[6a]2) +9S0 H3 H(NC[6]H) +9S0 H4 H(NC[6]H) +9S0 H7 H(C[6a]C[6a]2) +9S0 H2 H(N[5a]C[5a,6]N[5a]) +9S0 H13 H(CHHO) +9S0 H14 H(CHHO) +9S0 H12 H(CHHO) +9S0 H11 H(CCCH) +9S0 H10 H(CCCH) +9S0 H9 H(CC[5a]CH) +9S0 H8 H(CC[5a]CH) +9S0 H1 H(OC[6a]) +9S0 H15 H(CCHH) +9S0 H16 H(CCHH) +9S0 H17 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9S0 N8 O4 SINGLE n 1.221 0.0162 1.221 0.0162 -9S0 N8 O5 DOUBLE n 1.221 0.0162 1.221 0.0162 -9S0 C19 N8 SINGLE n 1.457 0.0200 1.457 0.0200 -9S0 C17 N9 SINGLE n 1.337 0.0100 1.337 0.0100 -9S0 O1 C17 SINGLE n 1.366 0.0101 1.366 0.0101 -9S0 C15 C17 DOUBLE n 1.373 0.0200 1.373 0.0200 -9S0 O1 C14 SINGLE n 1.367 0.0100 1.367 0.0100 -9S0 C19 C18 DOUBLE y 1.393 0.0100 1.393 0.0100 -9S0 C19 C22 SINGLE y 1.404 0.0100 1.404 0.0100 -9S0 C13 C18 SINGLE y 1.389 0.0100 1.389 0.0100 -9S0 C23 N10 TRIPLE n 1.149 0.0200 1.149 0.0200 -9S0 C15 C23 SINGLE n 1.413 0.0100 1.413 0.0100 -9S0 C11 C15 SINGLE n 1.518 0.0100 1.518 0.0100 -9S0 C22 O3 SINGLE n 1.374 0.0155 1.374 0.0155 -9S0 C21 C22 DOUBLE y 1.402 0.0100 1.402 0.0100 -9S0 C14 N6 SINGLE y 1.340 0.0104 1.340 0.0104 -9S0 C12 C14 DOUBLE y 1.387 0.0145 1.387 0.0145 -9S0 N7 N6 SINGLE y 1.358 0.0119 1.358 0.0119 -9S0 C11 C13 SINGLE n 1.523 0.0100 1.523 0.0100 -9S0 C13 C20 DOUBLE y 1.392 0.0100 1.392 0.0100 -9S0 C11 C12 SINGLE n 1.490 0.0100 1.490 0.0100 -9S0 C12 C16 SINGLE y 1.413 0.0100 1.413 0.0100 -9S0 C20 C21 SINGLE y 1.384 0.0100 1.384 0.0100 -9S0 O2 C21 SINGLE n 1.366 0.0100 1.366 0.0100 -9S0 C16 N7 DOUBLE y 1.342 0.0100 1.342 0.0100 -9S0 C16 C24 SINGLE n 1.497 0.0100 1.497 0.0100 -9S0 O2 C26 SINGLE n 1.424 0.0117 1.424 0.0117 -9S0 C25 C24 SINGLE n 1.529 0.0200 1.529 0.0200 -9S0 C25 C27 SINGLE n 1.511 0.0178 1.511 0.0178 -9S0 C11 H5 SINGLE n 1.089 0.0100 0.987 0.0159 -9S0 C18 H6 SINGLE n 1.082 0.0130 0.933 0.0100 -9S0 N9 H3 SINGLE n 1.016 0.0100 0.868 0.0193 -9S0 N9 H4 SINGLE n 1.016 0.0100 0.868 0.0193 -9S0 C20 H7 SINGLE n 1.082 0.0130 0.936 0.0100 -9S0 N6 H2 SINGLE n 1.016 0.0100 0.888 0.0200 -9S0 C26 H13 SINGLE n 1.089 0.0100 0.971 0.0157 -9S0 C26 H14 SINGLE n 1.089 0.0100 0.971 0.0157 -9S0 C26 H12 SINGLE n 1.089 0.0100 0.971 0.0157 -9S0 C25 H11 SINGLE n 1.089 0.0100 0.976 0.0106 -9S0 C25 H10 SINGLE n 1.089 0.0100 0.976 0.0106 -9S0 C24 H9 SINGLE n 1.089 0.0100 0.982 0.0147 -9S0 C24 H8 SINGLE n 1.089 0.0100 0.982 0.0147 -9S0 O3 H1 SINGLE n 0.966 0.0059 0.861 0.0200 -9S0 C27 H15 SINGLE n 1.089 0.0100 0.973 0.0157 -9S0 C27 H16 SINGLE n 1.089 0.0100 0.973 0.0157 -9S0 C27 H17 SINGLE n 1.089 0.0100 0.973 0.0157 +9S0 N8 O4 SINGLE n 1.222 0.0124 1.222 0.0124 +9S0 N8 O5 DOUBLE n 1.222 0.0124 1.222 0.0124 +9S0 C19 N8 SINGLE n 1.462 0.0115 1.462 0.0115 +9S0 C17 N9 SINGLE n 1.336 0.0100 1.336 0.0100 +9S0 O1 C17 SINGLE n 1.368 0.0100 1.368 0.0100 +9S0 C15 C17 DOUBLE n 1.354 0.0100 1.354 0.0100 +9S0 O1 C14 SINGLE n 1.366 0.0104 1.366 0.0104 +9S0 C19 C18 DOUBLE y 1.391 0.0100 1.391 0.0100 +9S0 C19 C22 SINGLE y 1.403 0.0152 1.403 0.0152 +9S0 C13 C18 SINGLE y 1.385 0.0100 1.385 0.0100 +9S0 C23 N10 TRIPLE n 1.144 0.0144 1.144 0.0144 +9S0 C15 C23 SINGLE n 1.415 0.0100 1.415 0.0100 +9S0 C11 C15 SINGLE n 1.526 0.0100 1.526 0.0100 +9S0 C22 O3 SINGLE n 1.334 0.0100 1.334 0.0100 +9S0 C21 C22 DOUBLE y 1.419 0.0108 1.419 0.0108 +9S0 C14 N6 SINGLE y 1.341 0.0100 1.341 0.0100 +9S0 C12 C14 DOUBLE y 1.379 0.0155 1.379 0.0155 +9S0 N7 N6 SINGLE y 1.358 0.0200 1.358 0.0200 +9S0 C11 C13 SINGLE n 1.523 0.0100 1.523 0.0100 +9S0 C13 C20 DOUBLE y 1.391 0.0100 1.391 0.0100 +9S0 C11 C12 SINGLE n 1.501 0.0100 1.501 0.0100 +9S0 C12 C16 SINGLE y 1.392 0.0200 1.392 0.0200 +9S0 C20 C21 SINGLE y 1.385 0.0100 1.385 0.0100 +9S0 O2 C21 SINGLE n 1.366 0.0100 1.366 0.0100 +9S0 C16 N7 DOUBLE y 1.329 0.0200 1.329 0.0200 +9S0 C16 C24 SINGLE n 1.496 0.0100 1.496 0.0100 +9S0 O2 C26 SINGLE n 1.424 0.0142 1.424 0.0142 +9S0 C25 C24 SINGLE n 1.521 0.0200 1.521 0.0200 +9S0 C25 C27 SINGLE n 1.509 0.0200 1.509 0.0200 +9S0 C11 H5 SINGLE n 1.092 0.0100 0.980 0.0100 +9S0 C18 H6 SINGLE n 1.085 0.0150 0.936 0.0100 +9S0 N9 H3 SINGLE n 1.013 0.0120 0.872 0.0200 +9S0 N9 H4 SINGLE n 1.013 0.0120 0.872 0.0200 +9S0 C20 H7 SINGLE n 1.085 0.0150 0.938 0.0101 +9S0 N6 H2 SINGLE n 1.013 0.0120 0.881 0.0200 +9S0 C26 H13 SINGLE n 1.092 0.0100 0.971 0.0159 +9S0 C26 H14 SINGLE n 1.092 0.0100 0.971 0.0159 +9S0 C26 H12 SINGLE n 1.092 0.0100 0.971 0.0159 +9S0 C25 H11 SINGLE n 1.092 0.0100 0.977 0.0112 +9S0 C25 H10 SINGLE n 1.092 0.0100 0.977 0.0112 +9S0 C24 H9 SINGLE n 1.092 0.0100 0.970 0.0100 +9S0 C24 H8 SINGLE n 1.092 0.0100 0.970 0.0100 +9S0 O3 H1 SINGLE n 0.966 0.0059 0.858 0.0200 +9S0 C27 H15 SINGLE n 1.092 0.0100 0.976 0.0140 +9S0 C27 H16 SINGLE n 1.092 0.0100 0.976 0.0140 +9S0 C27 H17 SINGLE n 1.092 0.0100 0.976 0.0140 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -128,83 +178,84 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9S0 C17 O1 C14 115.727 1.50 -9S0 C21 O2 C26 117.276 1.50 -9S0 C15 C11 C13 111.480 1.50 -9S0 C15 C11 C12 110.054 2.92 -9S0 C15 C11 H5 108.070 1.50 -9S0 C13 C11 C12 111.882 2.26 -9S0 C13 C11 H5 107.947 1.50 -9S0 C12 C11 H5 108.249 1.50 -9S0 C14 C12 C11 121.988 2.35 -9S0 C14 C12 C16 107.358 1.55 -9S0 C11 C12 C16 130.654 2.34 -9S0 C18 C13 C11 120.494 1.50 -9S0 C18 C13 C20 119.012 1.50 -9S0 C11 C13 C20 120.494 1.50 -9S0 O1 C14 N6 122.898 1.50 -9S0 O1 C14 C12 129.097 1.70 -9S0 N6 C14 C12 108.005 1.96 -9S0 C17 C15 C23 118.416 1.50 -9S0 C17 C15 C11 123.593 1.50 -9S0 C23 C15 C11 117.991 1.55 -9S0 N8 C19 C18 118.606 1.50 -9S0 N8 C19 C22 120.598 1.50 -9S0 C18 C19 C22 120.796 1.96 -9S0 C19 C18 C13 119.735 1.50 -9S0 C19 C18 H6 120.418 1.50 -9S0 C13 C18 H6 119.847 1.50 -9S0 N9 C17 O1 109.961 1.50 -9S0 N9 C17 C15 127.668 1.50 -9S0 O1 C17 C15 122.371 1.50 -9S0 C12 C16 N7 109.684 1.50 -9S0 C12 C16 C24 127.796 1.76 -9S0 N7 C16 C24 122.520 2.43 -9S0 N6 N7 C16 106.447 1.50 -9S0 O4 N8 O5 123.383 1.50 -9S0 O4 N8 C19 118.308 1.50 -9S0 O5 N8 C19 118.308 1.50 -9S0 C17 N9 H3 120.064 1.50 -9S0 C17 N9 H4 120.064 1.50 -9S0 H3 N9 H4 119.872 1.63 -9S0 C13 C20 C21 120.795 1.50 -9S0 C13 C20 H7 119.458 1.50 -9S0 C21 C20 H7 119.747 1.50 -9S0 C22 C21 C20 120.467 1.50 -9S0 C22 C21 O2 115.605 2.33 -9S0 C20 C21 O2 123.928 1.50 -9S0 C19 C22 O3 120.402 3.00 -9S0 C19 C22 C21 119.197 1.50 -9S0 O3 C22 C21 120.402 3.00 -9S0 C14 N6 N7 108.507 1.50 -9S0 C14 N6 H2 126.597 2.36 -9S0 N7 N6 H2 124.896 1.50 -9S0 O2 C26 H13 109.428 1.50 -9S0 O2 C26 H14 109.428 1.50 -9S0 O2 C26 H12 109.428 1.50 -9S0 H13 C26 H14 109.509 1.50 -9S0 H13 C26 H12 109.509 1.50 -9S0 H14 C26 H12 109.509 1.50 -9S0 C24 C25 C27 112.673 1.50 -9S0 C24 C25 H11 108.882 1.50 -9S0 C24 C25 H10 108.882 1.50 -9S0 C27 C25 H11 109.082 1.50 -9S0 C27 C25 H10 109.082 1.50 -9S0 H11 C25 H10 107.830 1.50 -9S0 C16 C24 C25 113.585 1.50 -9S0 C16 C24 H9 108.883 1.50 -9S0 C16 C24 H8 108.883 1.50 -9S0 C25 C24 H9 108.831 1.50 -9S0 C25 C24 H8 108.831 1.50 -9S0 H9 C24 H8 107.724 1.50 -9S0 N10 C23 C15 177.512 1.74 -9S0 C22 O3 H1 120.000 3.00 -9S0 C25 C27 H15 109.482 1.50 -9S0 C25 C27 H16 109.482 1.50 -9S0 C25 C27 H17 109.482 1.50 -9S0 H15 C27 H16 109.380 1.50 -9S0 H15 C27 H17 109.380 1.50 -9S0 H16 C27 H17 109.380 1.50 +9S0 C17 O1 C14 115.885 1.50 +9S0 C21 O2 C26 117.201 1.50 +9S0 C15 C11 C13 112.789 1.50 +9S0 C15 C11 C12 106.333 1.50 +9S0 C15 C11 H5 108.495 1.50 +9S0 C13 C11 C12 111.713 1.50 +9S0 C13 C11 H5 108.513 1.50 +9S0 C12 C11 H5 108.594 1.50 +9S0 C14 C12 C11 121.258 1.50 +9S0 C14 C12 C16 104.661 1.50 +9S0 C11 C12 C16 134.081 1.50 +9S0 C18 C13 C11 120.342 1.50 +9S0 C18 C13 C20 119.316 1.50 +9S0 C11 C13 C20 120.342 1.50 +9S0 O1 C14 N6 122.843 2.11 +9S0 O1 C14 C12 129.203 1.50 +9S0 N6 C14 C12 107.954 3.00 +9S0 C17 C15 C23 117.504 1.50 +9S0 C17 C15 C11 125.718 1.50 +9S0 C23 C15 C11 116.778 1.50 +9S0 N8 C19 C18 118.612 1.50 +9S0 N8 C19 C22 120.577 1.50 +9S0 C18 C19 C22 120.810 2.52 +9S0 C19 C18 C13 119.994 1.50 +9S0 C19 C18 H6 120.277 1.50 +9S0 C13 C18 H6 119.729 1.50 +9S0 N9 C17 O1 109.711 1.50 +9S0 N9 C17 C15 126.988 1.50 +9S0 O1 C17 C15 123.302 1.50 +9S0 C12 C16 N7 109.547 1.50 +9S0 C12 C16 C24 127.909 3.00 +9S0 N7 C16 C24 122.544 3.00 +9S0 N6 N7 C16 109.518 3.00 +9S0 O4 N8 O5 123.366 1.50 +9S0 O4 N8 C19 118.317 1.50 +9S0 O5 N8 C19 118.317 1.50 +9S0 C17 N9 H3 120.116 1.96 +9S0 C17 N9 H4 120.116 1.96 +9S0 H3 N9 H4 119.768 3.00 +9S0 C13 C20 C21 121.060 1.50 +9S0 C13 C20 H7 119.513 1.50 +9S0 C21 C20 H7 119.427 1.50 +9S0 C22 C21 C20 120.756 1.50 +9S0 C22 C21 O2 114.398 1.50 +9S0 C20 C21 O2 124.847 1.50 +9S0 C19 C22 O3 126.033 1.50 +9S0 C19 C22 C21 118.064 1.50 +9S0 O3 C22 C21 115.903 1.50 +9S0 C14 N6 N7 108.320 2.18 +9S0 C14 N6 H2 128.566 1.50 +9S0 N7 N6 H2 123.114 3.00 +9S0 O2 C26 H13 109.437 1.50 +9S0 O2 C26 H14 109.437 1.50 +9S0 O2 C26 H12 109.437 1.50 +9S0 H13 C26 H14 109.501 1.55 +9S0 H13 C26 H12 109.501 1.55 +9S0 H14 C26 H12 109.501 1.55 +9S0 C24 C25 C27 112.849 2.59 +9S0 C24 C25 H11 109.094 1.50 +9S0 C24 C25 H10 109.094 1.50 +9S0 C27 C25 H11 109.057 1.50 +9S0 C27 C25 H10 109.057 1.50 +9S0 H11 C25 H10 107.696 1.50 +9S0 C16 C24 C25 113.804 2.60 +9S0 C16 C24 H9 108.859 1.50 +9S0 C16 C24 H8 108.859 1.50 +9S0 C25 C24 H9 108.552 1.50 +9S0 C25 C24 H8 108.552 1.50 +9S0 H9 C24 H8 107.743 1.50 +9S0 N10 C23 C15 180.000 3.00 +9S0 C22 O3 H1 108.759 3.00 +9S0 C25 C27 H15 109.477 1.50 +9S0 C25 C27 H16 109.477 1.50 +9S0 C25 C27 H17 109.477 1.50 +9S0 H15 C27 H16 109.381 1.50 +9S0 H15 C27 H17 109.381 1.50 +9S0 H16 C27 H17 109.381 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -215,32 +266,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9S0 sp2_sp2_16 N6 C14 O1 C17 180.000 5.0 2 -9S0 sp2_sp2_2 N9 C17 O1 C14 180.000 5.0 2 -9S0 const_12 C24 C16 N7 N6 180.000 10.0 2 -9S0 sp2_sp3_20 C12 C16 C24 C25 -90.000 10.0 6 -9S0 const_sp2_sp2_9 C14 N6 N7 C16 0.000 5.0 2 -9S0 const_30 C13 C20 C21 O2 180.000 10.0 2 -9S0 const_28 O2 C21 C22 O3 0.000 10.0 2 -9S0 sp2_sp2_17 C19 C22 O3 H1 180.000 5.0 2 -9S0 sp3_sp3_5 C16 C24 C25 C27 180.000 10.0 3 -9S0 sp3_sp3_14 C24 C25 C27 H15 180.000 10.0 3 -9S0 sp2_sp2_19 C22 C21 O2 C26 180.000 5.0 2 -9S0 sp3_sp3_2 H13 C26 O2 C21 -60.000 10.0 3 -9S0 sp2_sp3_7 C14 C12 C11 C15 0.000 10.0 6 -9S0 sp2_sp3_13 C18 C13 C11 C15 150.000 10.0 6 -9S0 sp2_sp3_5 C23 C15 C11 C13 -60.000 10.0 6 -9S0 const_38 C14 C12 C16 C24 180.000 10.0 2 -9S0 const_sp2_sp2_1 C11 C12 C14 O1 0.000 5.0 2 -9S0 const_33 C18 C13 C20 C21 0.000 10.0 2 -9S0 const_15 C11 C13 C18 C19 180.000 10.0 2 -9S0 const_sp2_sp2_7 O1 C14 N6 N7 180.000 5.0 2 -9S0 other_tor_1 N10 C23 C15 C17 90.000 10.0 1 -9S0 sp2_sp2_6 C23 C15 C17 N9 0.000 5.0 2 -9S0 sp2_sp2_7 C18 C19 N8 O4 180.000 5.0 2 -9S0 const_24 N8 C19 C22 O3 0.000 10.0 2 -9S0 const_18 C13 C18 C19 N8 180.000 10.0 2 -9S0 sp2_sp2_13 O1 C17 N9 H3 0.000 5.0 2 +9S0 sp2_sp2_1 N6 C14 O1 C17 180.000 5.0 1 +9S0 sp2_sp2_2 N9 C17 O1 C14 180.000 5.0 1 +9S0 const_0 C24 C16 N7 N6 180.000 0.0 1 +9S0 sp2_sp3_1 C12 C16 C24 C25 -90.000 20.0 6 +9S0 const_1 C14 N6 N7 C16 0.000 0.0 1 +9S0 const_2 C13 C20 C21 O2 180.000 0.0 1 +9S0 const_3 O2 C21 C22 O3 0.000 0.0 1 +9S0 sp2_sp2_3 C19 C22 O3 H1 180.000 5.0 2 +9S0 sp3_sp3_1 C16 C24 C25 C27 180.000 10.0 3 +9S0 sp3_sp3_2 C24 C25 C27 H15 180.000 10.0 3 +9S0 sp2_sp2_4 C22 C21 O2 C26 180.000 5.0 2 +9S0 sp2_sp3_2 H13 C26 O2 C21 -60.000 20.0 3 +9S0 sp2_sp3_3 C14 C12 C11 C15 0.000 20.0 6 +9S0 sp2_sp3_4 C18 C13 C11 C15 150.000 20.0 6 +9S0 sp2_sp3_5 C23 C15 C11 C13 -60.000 20.0 6 +9S0 const_4 C14 C12 C16 C24 180.000 0.0 1 +9S0 const_5 C11 C12 C14 O1 0.000 0.0 1 +9S0 const_6 C18 C13 C20 C21 0.000 0.0 1 +9S0 const_7 C11 C13 C18 C19 180.000 0.0 1 +9S0 const_8 O1 C14 N6 N7 180.000 0.0 1 +9S0 sp2_sp2_5 C23 C15 C17 N9 0.000 5.0 1 +9S0 sp2_sp2_6 C18 C19 N8 O4 180.000 5.0 2 +9S0 const_9 N8 C19 C22 O3 0.000 0.0 1 +9S0 const_10 C13 C18 C19 N8 180.000 0.0 1 +9S0 sp2_sp2_7 O1 C17 N9 H3 0.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -249,68 +300,94 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -9S0 chir_1 C11 C15 C12 C13 negative +9S0 chir_1 C11 C15 C12 C13 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -9S0 plan-1 C11 0.020 -9S0 plan-1 C12 0.020 -9S0 plan-1 C14 0.020 -9S0 plan-1 C16 0.020 -9S0 plan-1 C24 0.020 -9S0 plan-1 H2 0.020 -9S0 plan-1 N6 0.020 -9S0 plan-1 N7 0.020 -9S0 plan-1 O1 0.020 -9S0 plan-2 C11 0.020 -9S0 plan-2 C13 0.020 -9S0 plan-2 C18 0.020 -9S0 plan-2 C19 0.020 -9S0 plan-2 C20 0.020 -9S0 plan-2 C21 0.020 -9S0 plan-2 C22 0.020 -9S0 plan-2 H6 0.020 -9S0 plan-2 H7 0.020 -9S0 plan-2 N8 0.020 -9S0 plan-2 O2 0.020 -9S0 plan-2 O3 0.020 -9S0 plan-3 C11 0.020 -9S0 plan-3 C15 0.020 -9S0 plan-3 C17 0.020 -9S0 plan-3 C23 0.020 -9S0 plan-4 C15 0.020 -9S0 plan-4 C17 0.020 -9S0 plan-4 N9 0.020 -9S0 plan-4 O1 0.020 -9S0 plan-5 C19 0.020 -9S0 plan-5 N8 0.020 -9S0 plan-5 O4 0.020 -9S0 plan-5 O5 0.020 -9S0 plan-6 C17 0.020 -9S0 plan-6 H3 0.020 -9S0 plan-6 H4 0.020 -9S0 plan-6 N9 0.020 +9S0 plan-1 C11 0.020 +9S0 plan-1 C12 0.020 +9S0 plan-1 C14 0.020 +9S0 plan-1 C16 0.020 +9S0 plan-1 C24 0.020 +9S0 plan-1 H2 0.020 +9S0 plan-1 N6 0.020 +9S0 plan-1 N7 0.020 +9S0 plan-1 O1 0.020 +9S0 plan-2 C11 0.020 +9S0 plan-2 C13 0.020 +9S0 plan-2 C18 0.020 +9S0 plan-2 C19 0.020 +9S0 plan-2 C20 0.020 +9S0 plan-2 C21 0.020 +9S0 plan-2 C22 0.020 +9S0 plan-2 H6 0.020 +9S0 plan-2 H7 0.020 +9S0 plan-2 N8 0.020 +9S0 plan-2 O2 0.020 +9S0 plan-2 O3 0.020 +9S0 plan-3 C11 0.020 +9S0 plan-3 C15 0.020 +9S0 plan-3 C17 0.020 +9S0 plan-3 C23 0.020 +9S0 plan-4 C15 0.020 +9S0 plan-4 C17 0.020 +9S0 plan-4 N9 0.020 +9S0 plan-4 O1 0.020 +9S0 plan-5 C19 0.020 +9S0 plan-5 N8 0.020 +9S0 plan-5 O4 0.020 +9S0 plan-5 O5 0.020 +9S0 plan-6 C17 0.020 +9S0 plan-6 H3 0.020 +9S0 plan-6 H4 0.020 +9S0 plan-6 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9S0 ring-1 O1 NO +9S0 ring-1 C11 NO +9S0 ring-1 C12 NO +9S0 ring-1 C14 NO +9S0 ring-1 C15 NO +9S0 ring-1 C17 NO +9S0 ring-2 C12 YES +9S0 ring-2 C14 YES +9S0 ring-2 C16 YES +9S0 ring-2 N7 YES +9S0 ring-2 N6 YES +9S0 ring-3 C13 YES +9S0 ring-3 C19 YES +9S0 ring-3 C18 YES +9S0 ring-3 C20 YES +9S0 ring-3 C21 YES +9S0 ring-3 C22 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -9S0 SMILES ACDLabs 12.01 O2c3c(C(c1cc(OC)c(c(c1)N(=O)=O)O)C(=C2N)C#N)c(CCC)nn3 -9S0 InChI InChI 1.03 InChI=1S/C17H17N5O5/c1-3-4-10-14-13(9(7-18)16(19)27-17(14)21-20-10)8-5-11(22(24)25)15(23)12(6-8)26-2/h5-6,13,23H,3-4,19H2,1-2H3,(H,20,21)/t13-/m0/s1 -9S0 InChIKey InChI 1.03 RWKXJNWNTFOJQN-ZDUSSCGKSA-N -9S0 SMILES_CANONICAL CACTVS 3.385 CCCc1n[nH]c2OC(=C(C#N)[C@H](c3cc(OC)c(O)c(c3)[N](=O)=O)c12)N -9S0 SMILES CACTVS 3.385 CCCc1n[nH]c2OC(=C(C#N)[CH](c3cc(OC)c(O)c(c3)[N](=O)=O)c12)N -9S0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CCCc1c2c([nH]n1)OC(=C([C@@H]2c3cc(c(c(c3)OC)O)N(=O)=O)C#N)N -9S0 SMILES "OpenEye OEToolkits" 2.0.6 CCCc1c2c([nH]n1)OC(=C(C2c3cc(c(c(c3)OC)O)N(=O)=O)C#N)N +9S0 SMILES ACDLabs 12.01 "O2c3c(C(c1cc(OC)c(c(c1)N(=O)=O)O)C(=C2N)C#N)c(CCC)nn3" +9S0 InChI InChI 1.03 "InChI=1S/C17H17N5O5/c1-3-4-10-14-13(9(7-18)16(19)27-17(14)21-20-10)8-5-11(22(24)25)15(23)12(6-8)26-2/h5-6,13,23H,3-4,19H2,1-2H3,(H,20,21)/t13-/m0/s1" +9S0 InChIKey InChI 1.03 RWKXJNWNTFOJQN-ZDUSSCGKSA-N +9S0 SMILES_CANONICAL CACTVS 3.385 "CCCc1n[nH]c2OC(=C(C#N)[C@H](c3cc(OC)c(O)c(c3)[N](=O)=O)c12)N" +9S0 SMILES CACTVS 3.385 "CCCc1n[nH]c2OC(=C(C#N)[CH](c3cc(OC)c(O)c(c3)[N](=O)=O)c12)N" +9S0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCc1c2c([nH]n1)OC(=C([C@@H]2c3cc(c(c(c3)OC)O)N(=O)=O)C#N)N" +9S0 SMILES "OpenEye OEToolkits" 2.0.6 "CCCc1c2c([nH]n1)OC(=C(C2c3cc(c(c(c3)OC)O)N(=O)=O)C#N)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -9S0 acedrg 243 "dictionary generator" -9S0 acedrg_database 11 "data source" -9S0 rdkit 2017.03.2 "Chemoinformatics tool" -9S0 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9S0 acedrg 326 "dictionary generator" +9S0 acedrg_database 12 "data source" +9S0 rdkit 2023.03.3 "Chemoinformatics tool" +9S0 servalcat 0.4.120 'optimization tool' diff --git a/9/9SS.cif b/9/9SS.cif index 60776f7ea..8a878e9c9 100644 --- a/9/9SS.cif +++ b/9/9SS.cif @@ -7,122 +7,173 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -9SS 9SS (3R)-1-(2-{[1-(pyrimidin-5-yl)cyclopropyl]amino}pyrimidine-5-carbonyl)piperidine-3-carbonitrile NON-POLYMER 45 26 . +9SS 9SS "(3R)-1-(2-{[1-(pyrimidin-5-yl)cyclopropyl]amino}pyrimidine-5-carbonyl)piperidine-3-carbonitrile" NON-POLYMER 45 26 . data_comp_9SS loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9SS N3 N NH1 0 17.103 -30.198 -29.470 -9SS C4 C CR6 0 17.690 -29.938 -28.257 -9SS N2 N NRD6 0 16.901 -30.002 -27.156 -9SS C7 C CH2 0 17.450 -31.656 -31.509 -9SS C6 C CH2 0 18.752 -31.614 -30.812 -9SS C9 C CR16 0 17.187 -28.539 -32.222 -9SS C13 C CH2 0 18.916 -28.823 -22.157 -9SS C8 C CR6 0 18.126 -29.146 -31.408 -9SS N5 N NRD6 0 19.640 -27.395 -31.909 -9SS C18 C CSP 0 16.013 -25.935 -23.361 -9SS C16 C CH1 0 16.688 -27.230 -23.169 -9SS C1 C CR16 0 17.471 -29.745 -25.970 -9SS C2 C CR6 0 18.813 -29.416 -25.841 -9SS C3 C CR16 0 19.547 -29.374 -27.019 -9SS N1 N NRD6 0 19.008 -29.625 -28.219 -9SS C5 C CT 0 17.812 -30.433 -30.693 -9SS N4 N NRD6 0 17.461 -27.397 -32.859 -9SS C10 C CR16 0 18.674 -26.883 -32.669 -9SS C11 C CR16 0 19.361 -28.537 -31.274 -9SS C12 C C 0 19.482 -29.130 -24.524 -9SS O1 O O 0 20.631 -29.531 -24.351 -9SS N6 N NR6 0 18.826 -28.440 -23.573 -9SS C14 C CH2 0 17.553 -28.876 -21.495 -9SS C15 C CH2 0 16.782 -27.574 -21.694 -9SS C17 C CH2 0 18.087 -27.187 -23.800 -9SS N7 N NSP 0 15.514 -24.905 -23.464 -9SS H3 H H 0 16.230 -30.218 -29.487 -9SS H7 H H 0 17.449 -31.564 -32.478 -9SS H6 H H 0 16.762 -32.245 -31.153 -9SS H5 H H 0 18.866 -32.177 -30.026 -9SS H4 H H 0 19.554 -31.495 -31.351 -9SS H8 H H 0 16.336 -28.937 -32.329 -9SS H12 H H 0 19.343 -29.706 -22.077 -9SS H11 H H 0 19.481 -28.173 -21.683 -9SS H17 H H 0 16.150 -27.919 -23.611 -9SS H1 H H 0 16.942 -29.787 -25.200 -9SS H2 H H 0 20.456 -29.159 -26.976 -9SS H9 H H 0 18.870 -26.075 -33.120 -9SS H10 H H 0 20.019 -28.933 -30.724 -9SS H14 H H 0 17.667 -29.043 -20.534 -9SS H13 H H 0 17.038 -29.620 -21.872 -9SS H15 H H 0 15.880 -27.664 -21.321 -9SS H16 H H 0 17.237 -26.846 -21.218 -9SS H19 H H 0 18.585 -26.440 -23.409 -9SS H18 H H 0 17.994 -27.016 -24.760 +9SS N3 N1 N NH1 0 17.159 -30.207 -29.532 +9SS C4 C1 C CR6 0 17.744 -29.890 -28.325 +9SS N2 N2 N N20 0 16.898 -29.578 -27.327 +9SS C7 C2 C CH2 0 17.325 -31.714 -31.556 +9SS C6 C3 C CH2 0 18.680 -31.728 -30.955 +9SS C9 C4 C CR16 0 17.178 -28.579 -32.306 +9SS C13 C5 C CH2 0 18.962 -28.772 -22.152 +9SS C8 C6 C CR6 0 18.114 -29.209 -31.504 +9SS N5 N3 N N20 0 19.613 -27.429 -32.001 +9SS C18 C7 C CSP 0 15.904 -25.907 -22.987 +9SS C16 C8 C CH1 0 16.583 -27.216 -22.972 +9SS C1 C9 C CR16 0 17.422 -29.254 -26.147 +9SS C2 C10 C CR6 0 18.789 -29.222 -25.887 +9SS C3 C11 C CR16 0 19.573 -29.565 -26.984 +9SS N1 N4 N N20 0 19.082 -29.878 -28.181 +9SS C5 C12 C CT 0 17.806 -30.500 -30.784 +9SS N4 N5 N N20 0 17.439 -27.435 -32.941 +9SS C10 C13 C CR16 0 18.646 -26.919 -32.752 +9SS C11 C14 C CR16 0 19.336 -28.573 -31.374 +9SS C12 C15 C C 0 19.457 -28.870 -24.571 +9SS O1 O1 O O 0 20.636 -29.205 -24.426 +9SS N6 N6 N NH0 0 18.757 -28.327 -23.544 +9SS C14 C16 C CH2 0 17.628 -28.971 -21.424 +9SS C15 C17 C CH2 0 16.710 -27.759 -21.532 +9SS C17 C18 C CH2 0 17.967 -27.082 -23.634 +9SS N7 N7 N NSP 0 15.378 -24.894 -22.998 +9SS H3 H3 H H 0 16.285 -30.223 -29.542 +9SS H7 H7 H H 0 16.632 -32.274 -31.138 +9SS H6 H6 H H 0 17.257 -31.634 -32.534 +9SS H5 H5 H H 0 19.451 -31.657 -31.562 +9SS H4 H4 H H 0 18.826 -32.296 -30.166 +9SS H8 H8 H H 0 16.328 -28.977 -32.418 +9SS H12 H12 H H 0 19.500 -28.103 -21.669 +9SS H11 H11 H H 0 19.459 -29.621 -22.143 +9SS H17 H17 H H 0 16.031 -27.847 -23.501 +9SS H1 H1 H H 0 16.830 -29.051 -25.454 +9SS H2 H2 H H 0 20.503 -29.557 -26.890 +9SS H9 H9 H H 0 18.836 -26.110 -33.196 +9SS H10 H10 H H 0 20.001 -28.967 -30.831 +9SS H14 H14 H H 0 17.805 -29.160 -20.479 +9SS H13 H13 H H 0 17.173 -29.753 -21.802 +9SS H15 H15 H H 0 15.814 -28.001 -21.211 +9SS H16 H16 H H 0 17.051 -27.040 -20.956 +9SS H19 H19 H H 0 17.843 -26.834 -24.573 +9SS H18 H18 H H 0 18.456 -26.350 -23.199 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9SS N3 N(C[3]C[6a]C[3]2)(C[6a]N[6a]2)(H) +9SS C4 C[6a](N[6a]C[6a])2(NC[3]H){1|C<3>,2|H<1>} +9SS N2 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){2|C<3>} +9SS C7 C[3](C[3]C[6a]C[3]N)(C[3]C[3]HH)(H)2{2|C<3>} +9SS C6 C[3](C[3]C[6a]C[3]N)(C[3]C[3]HH)(H)2{2|C<3>} +9SS C9 C[6a](C[6a]C[6a]C[3])(N[6a]C[6a])(H){1|N<2>,1|N<3>,2|C<4>,2|H<1>} +9SS C13 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +9SS C8 C[6a](C[6a]N[6a]H)2(C[3]C[3]2N){1|C<3>,4|H<1>} +9SS N5 N[6a](C[6a]C[6a]H)(C[6a]N[6a]H){1|C<3>,1|C<4>} +9SS C18 C(C[6]C[6]2H)(N) +9SS C16 C[6](C[6]C[6]HH)(C[6]N[6]HH)(CN)(H){1|C<3>,1|C<4>,2|H<1>} +9SS C1 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,1|N<2>,1|N<3>} +9SS C2 C[6a](C[6a]N[6a]H)2(CN[6]O){1|C<3>} +9SS C3 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,1|N<2>,1|N<3>} +9SS N1 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){2|C<3>} +9SS C5 C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(NC[6a]H){2|H<1>,2|N<2>} +9SS N4 N[6a](C[6a]C[6a]H)(C[6a]N[6a]H){1|C<3>,1|C<4>} +9SS C10 C[6a](N[6a]C[6a])2(H){1|C<3>,2|H<1>} +9SS C11 C[6a](C[6a]C[6a]C[3])(N[6a]C[6a])(H){1|N<2>,1|N<3>,2|C<4>,2|H<1>} +9SS C12 C(C[6a]C[6a]2)(N[6]C[6]2)(O) +9SS O1 O(CC[6a]N[6]) +9SS N6 N[6](C[6]C[6]HH)2(CC[6a]O){1|C<2>,1|C<4>,3|H<1>} +9SS C14 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<2>,1|C<3>,1|C<4>,1|H<1>} +9SS C15 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|N<3>,4|H<1>} +9SS C17 C[6](C[6]C[6]CH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +9SS N7 N(CC[6]) +9SS H3 H(NC[6a]C[3]) +9SS H7 H(C[3]C[3]2H) +9SS H6 H(C[3]C[3]2H) +9SS H5 H(C[3]C[3]2H) +9SS H4 H(C[3]C[3]2H) +9SS H8 H(C[6a]C[6a]N[6a]) +9SS H12 H(C[6]C[6]N[6]H) +9SS H11 H(C[6]C[6]N[6]H) +9SS H17 H(C[6]C[6]2C) +9SS H1 H(C[6a]C[6a]N[6a]) +9SS H2 H(C[6a]C[6a]N[6a]) +9SS H9 H(C[6a]N[6a]2) +9SS H10 H(C[6a]C[6a]N[6a]) +9SS H14 H(C[6]C[6]2H) +9SS H13 H(C[6]C[6]2H) +9SS H15 H(C[6]C[6]2H) +9SS H16 H(C[6]C[6]2H) +9SS H19 H(C[6]C[6]N[6]H) +9SS H18 H(C[6]C[6]N[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9SS C7 C6 SINGLE n 1.476 0.0137 1.476 0.0137 -9SS C7 C5 SINGLE n 1.515 0.0139 1.515 0.0139 -9SS N5 C10 DOUBLE y 1.326 0.0100 1.326 0.0100 -9SS N4 C10 SINGLE y 1.326 0.0100 1.326 0.0100 -9SS N5 C11 SINGLE y 1.332 0.0100 1.332 0.0100 -9SS C9 N4 DOUBLE y 1.332 0.0100 1.332 0.0100 -9SS C8 C11 DOUBLE y 1.380 0.0100 1.380 0.0100 -9SS C9 C8 SINGLE y 1.380 0.0100 1.380 0.0100 -9SS C8 C5 SINGLE n 1.504 0.0100 1.504 0.0100 -9SS C6 C5 SINGLE n 1.515 0.0139 1.515 0.0139 -9SS N3 C5 SINGLE n 1.429 0.0100 1.429 0.0100 -9SS N3 C4 SINGLE n 1.349 0.0200 1.349 0.0200 -9SS C4 N1 SINGLE y 1.348 0.0113 1.348 0.0113 -9SS C4 N2 DOUBLE y 1.348 0.0113 1.348 0.0113 -9SS C3 N1 DOUBLE y 1.336 0.0100 1.336 0.0100 -9SS N2 C1 SINGLE y 1.336 0.0100 1.336 0.0100 -9SS C2 C3 SINGLE y 1.384 0.0100 1.384 0.0100 -9SS C1 C2 DOUBLE y 1.384 0.0100 1.384 0.0100 -9SS C2 C12 SINGLE n 1.501 0.0100 1.501 0.0100 -9SS C12 O1 DOUBLE n 1.228 0.0115 1.228 0.0115 -9SS C12 N6 SINGLE n 1.339 0.0103 1.339 0.0103 -9SS N6 C17 SINGLE n 1.465 0.0100 1.465 0.0100 -9SS C16 C17 SINGLE n 1.529 0.0165 1.529 0.0165 -9SS C18 N7 TRIPLE n 1.149 0.0200 1.149 0.0200 -9SS C18 C16 SINGLE n 1.473 0.0100 1.473 0.0100 -9SS C13 N6 SINGLE n 1.462 0.0100 1.462 0.0100 -9SS C16 C15 SINGLE n 1.518 0.0129 1.518 0.0129 -9SS C13 C14 SINGLE n 1.515 0.0114 1.515 0.0114 -9SS C14 C15 SINGLE n 1.527 0.0100 1.527 0.0100 -9SS N3 H3 SINGLE n 1.016 0.0100 0.872 0.0200 -9SS C7 H7 SINGLE n 1.089 0.0100 0.973 0.0200 -9SS C7 H6 SINGLE n 1.089 0.0100 0.973 0.0200 -9SS C6 H5 SINGLE n 1.089 0.0100 0.973 0.0200 -9SS C6 H4 SINGLE n 1.089 0.0100 0.973 0.0200 -9SS C9 H8 SINGLE n 1.082 0.0130 0.944 0.0200 -9SS C13 H12 SINGLE n 1.089 0.0100 0.983 0.0130 -9SS C13 H11 SINGLE n 1.089 0.0100 0.983 0.0130 -9SS C16 H17 SINGLE n 1.089 0.0100 0.980 0.0200 -9SS C1 H1 SINGLE n 1.082 0.0130 0.935 0.0100 -9SS C3 H2 SINGLE n 1.082 0.0130 0.935 0.0100 -9SS C10 H9 SINGLE n 1.082 0.0130 0.946 0.0200 -9SS C11 H10 SINGLE n 1.082 0.0130 0.944 0.0200 -9SS C14 H14 SINGLE n 1.089 0.0100 0.981 0.0134 -9SS C14 H13 SINGLE n 1.089 0.0100 0.981 0.0134 -9SS C15 H15 SINGLE n 1.089 0.0100 0.981 0.0144 -9SS C15 H16 SINGLE n 1.089 0.0100 0.981 0.0144 -9SS C17 H19 SINGLE n 1.089 0.0100 0.980 0.0149 -9SS C17 H18 SINGLE n 1.089 0.0100 0.980 0.0149 +9SS C7 C6 SINGLE n 1.485 0.0148 1.485 0.0148 +9SS C7 C5 SINGLE n 1.513 0.0113 1.513 0.0113 +9SS N5 C10 DOUBLE y 1.327 0.0100 1.327 0.0100 +9SS N4 C10 SINGLE y 1.327 0.0100 1.327 0.0100 +9SS N5 C11 SINGLE y 1.334 0.0100 1.334 0.0100 +9SS C9 N4 DOUBLE y 1.334 0.0100 1.334 0.0100 +9SS C8 C11 DOUBLE y 1.381 0.0100 1.381 0.0100 +9SS C9 C8 SINGLE y 1.381 0.0100 1.381 0.0100 +9SS C8 C5 SINGLE n 1.505 0.0100 1.505 0.0100 +9SS C6 C5 SINGLE n 1.513 0.0113 1.513 0.0113 +9SS N3 C5 SINGLE n 1.435 0.0100 1.435 0.0100 +9SS N3 C4 SINGLE n 1.353 0.0200 1.353 0.0200 +9SS C4 N1 SINGLE y 1.346 0.0155 1.346 0.0155 +9SS C4 N2 DOUBLE y 1.346 0.0155 1.346 0.0155 +9SS C3 N1 DOUBLE y 1.331 0.0100 1.331 0.0100 +9SS N2 C1 SINGLE y 1.331 0.0100 1.331 0.0100 +9SS C2 C3 SINGLE y 1.387 0.0100 1.387 0.0100 +9SS C1 C2 DOUBLE y 1.387 0.0100 1.387 0.0100 +9SS C2 C12 SINGLE n 1.503 0.0100 1.503 0.0100 +9SS C12 O1 DOUBLE n 1.231 0.0100 1.231 0.0100 +9SS C12 N6 SINGLE n 1.344 0.0100 1.344 0.0100 +9SS N6 C17 SINGLE n 1.464 0.0100 1.464 0.0100 +9SS C16 C17 SINGLE n 1.526 0.0170 1.526 0.0170 +9SS C18 N7 TRIPLE n 1.141 0.0100 1.141 0.0100 +9SS C18 C16 SINGLE n 1.475 0.0100 1.475 0.0100 +9SS C13 N6 SINGLE n 1.463 0.0100 1.463 0.0100 +9SS C16 C15 SINGLE n 1.541 0.0100 1.541 0.0100 +9SS C13 C14 SINGLE n 1.512 0.0200 1.512 0.0200 +9SS C14 C15 SINGLE n 1.509 0.0200 1.509 0.0200 +9SS N3 H3 SINGLE n 1.013 0.0120 0.871 0.0200 +9SS C7 H7 SINGLE n 1.092 0.0100 0.984 0.0117 +9SS C7 H6 SINGLE n 1.092 0.0100 0.984 0.0117 +9SS C6 H5 SINGLE n 1.092 0.0100 0.984 0.0117 +9SS C6 H4 SINGLE n 1.092 0.0100 0.984 0.0117 +9SS C9 H8 SINGLE n 1.085 0.0150 0.945 0.0200 +9SS C13 H12 SINGLE n 1.092 0.0100 0.984 0.0128 +9SS C13 H11 SINGLE n 1.092 0.0100 0.984 0.0128 +9SS C16 H17 SINGLE n 1.092 0.0100 0.991 0.0200 +9SS C1 H1 SINGLE n 1.085 0.0150 0.935 0.0108 +9SS C3 H2 SINGLE n 1.085 0.0150 0.935 0.0108 +9SS C10 H9 SINGLE n 1.085 0.0150 0.943 0.0156 +9SS C11 H10 SINGLE n 1.085 0.0150 0.945 0.0200 +9SS C14 H14 SINGLE n 1.092 0.0100 0.980 0.0143 +9SS C14 H13 SINGLE n 1.092 0.0100 0.980 0.0143 +9SS C15 H15 SINGLE n 1.092 0.0100 0.982 0.0150 +9SS C15 H16 SINGLE n 1.092 0.0100 0.982 0.0150 +9SS C17 H19 SINGLE n 1.092 0.0100 0.980 0.0174 +9SS C17 H18 SINGLE n 1.092 0.0100 0.980 0.0174 loop_ _chem_comp_angle.comp_id @@ -131,92 +182,92 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9SS C5 N3 C4 123.788 1.50 -9SS C5 N3 H3 118.842 1.50 -9SS C4 N3 H3 117.370 2.62 -9SS N3 C4 N1 117.951 2.18 -9SS N3 C4 N2 117.951 2.18 -9SS N1 C4 N2 124.097 1.50 -9SS C4 N2 C1 116.597 1.50 -9SS C6 C7 C5 60.658 1.50 -9SS C6 C7 H7 117.823 1.50 -9SS C6 C7 H6 117.823 1.50 -9SS C5 C7 H7 117.361 1.50 -9SS C5 C7 H6 117.361 1.50 -9SS H7 C7 H6 114.868 1.50 -9SS C7 C6 C5 60.658 1.50 -9SS C7 C6 H5 117.823 1.50 -9SS C7 C6 H4 117.823 1.50 -9SS C5 C6 H5 117.361 1.50 -9SS C5 C6 H4 117.361 1.50 -9SS H5 C6 H4 114.868 1.50 -9SS N4 C9 C8 121.391 1.50 -9SS N4 C9 H8 119.330 1.50 -9SS C8 C9 H8 119.279 1.50 -9SS N6 C13 C14 110.373 1.50 -9SS N6 C13 H12 109.572 1.50 -9SS N6 C13 H11 109.572 1.50 -9SS C14 C13 H12 109.566 1.50 -9SS C14 C13 H11 109.566 1.50 -9SS H12 C13 H11 108.159 1.50 -9SS C11 C8 C9 119.245 1.50 -9SS C11 C8 C5 120.377 1.80 -9SS C9 C8 C5 120.377 1.80 -9SS C10 N5 C11 115.970 1.50 -9SS N7 C18 C16 177.116 1.87 -9SS C17 C16 C18 109.549 1.94 -9SS C17 C16 C15 110.366 1.50 -9SS C17 C16 H17 109.300 1.50 -9SS C18 C16 C15 110.604 1.50 -9SS C18 C16 H17 107.673 1.50 -9SS C15 C16 H17 108.054 1.50 -9SS N2 C1 C2 122.681 1.50 -9SS N2 C1 H1 118.560 1.50 -9SS C2 C1 H1 118.759 1.50 -9SS C3 C2 C1 117.347 1.64 -9SS C3 C2 C12 121.327 2.71 -9SS C1 C2 C12 121.327 2.71 -9SS N1 C3 C2 122.681 1.50 -9SS N1 C3 H2 118.560 1.50 -9SS C2 C3 H2 118.759 1.50 -9SS C4 N1 C3 116.597 1.50 -9SS C7 C5 C8 119.194 1.50 -9SS C7 C5 C6 58.683 1.50 -9SS C7 C5 N3 118.171 2.10 -9SS C8 C5 C6 119.194 1.50 -9SS C8 C5 N3 109.471 3.00 -9SS C6 C5 N3 118.171 2.10 -9SS C10 N4 C9 115.970 1.50 -9SS N5 C10 N4 126.034 1.50 -9SS N5 C10 H9 116.983 1.50 -9SS N4 C10 H9 116.983 1.50 -9SS N5 C11 C8 121.391 1.50 -9SS N5 C11 H10 119.330 1.50 -9SS C8 C11 H10 119.279 1.50 -9SS C2 C12 O1 119.421 1.50 -9SS C2 C12 N6 118.176 1.50 -9SS O1 C12 N6 122.403 1.50 -9SS C12 N6 C17 123.383 2.77 -9SS C12 N6 C13 123.429 2.85 -9SS C17 N6 C13 113.189 1.50 -9SS C13 C14 C15 111.801 1.55 -9SS C13 C14 H14 109.380 1.50 -9SS C13 C14 H13 109.380 1.50 -9SS C15 C14 H14 109.500 1.50 -9SS C15 C14 H13 109.500 1.50 -9SS H14 C14 H13 108.022 1.50 -9SS C16 C15 C14 111.383 1.50 -9SS C16 C15 H15 109.246 1.50 -9SS C16 C15 H16 109.246 1.50 -9SS C14 C15 H15 109.433 1.50 -9SS C14 C15 H16 109.433 1.50 -9SS H15 C15 H16 107.919 1.50 -9SS N6 C17 C16 110.160 1.50 -9SS N6 C17 H19 109.531 1.50 -9SS N6 C17 H18 109.531 1.50 -9SS C16 C17 H19 108.813 1.50 -9SS C16 C17 H18 108.813 1.50 -9SS H19 C17 H18 107.931 1.50 +9SS C5 N3 C4 122.759 3.00 +9SS C5 N3 H3 118.967 3.00 +9SS C4 N3 H3 118.274 3.00 +9SS N3 C4 N1 117.868 3.00 +9SS N3 C4 N2 117.868 3.00 +9SS N1 C4 N2 124.264 2.05 +9SS C4 N2 C1 116.707 1.50 +9SS C6 C7 C5 60.615 1.50 +9SS C6 C7 H7 117.812 1.50 +9SS C6 C7 H6 117.812 1.50 +9SS C5 C7 H7 117.540 1.50 +9SS C5 C7 H6 117.540 1.50 +9SS H7 C7 H6 114.850 2.58 +9SS C7 C6 C5 60.615 1.50 +9SS C7 C6 H5 117.812 1.50 +9SS C7 C6 H4 117.812 1.50 +9SS C5 C6 H5 117.540 1.50 +9SS C5 C6 H4 117.540 1.50 +9SS H5 C6 H4 114.850 2.58 +9SS N4 C9 C8 121.812 1.84 +9SS N4 C9 H8 119.115 1.50 +9SS C8 C9 H8 119.072 1.50 +9SS N6 C13 C14 110.543 1.50 +9SS N6 C13 H12 109.413 2.17 +9SS N6 C13 H11 109.413 2.17 +9SS C14 C13 H12 109.570 1.50 +9SS C14 C13 H11 109.570 1.50 +9SS H12 C13 H11 108.220 1.50 +9SS C11 C8 C9 117.085 3.00 +9SS C11 C8 C5 121.457 3.00 +9SS C9 C8 C5 121.457 3.00 +9SS C10 N5 C11 116.305 1.50 +9SS N7 C18 C16 180.000 3.00 +9SS C17 C16 C18 109.580 3.00 +9SS C17 C16 C15 110.328 2.00 +9SS C17 C16 H17 109.191 1.51 +9SS C18 C16 C15 111.049 1.50 +9SS C18 C16 H17 107.981 2.26 +9SS C15 C16 H17 109.159 3.00 +9SS N2 C1 C2 122.835 1.50 +9SS N2 C1 H1 118.375 1.50 +9SS C2 C1 H1 118.790 1.50 +9SS C3 C2 C1 116.652 2.87 +9SS C3 C2 C12 121.674 3.00 +9SS C1 C2 C12 121.674 3.00 +9SS N1 C3 C2 122.835 1.50 +9SS N1 C3 H2 118.375 1.50 +9SS C2 C3 H2 118.790 1.50 +9SS C4 N1 C3 116.707 1.50 +9SS C7 C5 C8 119.284 2.12 +9SS C7 C5 C6 58.770 1.50 +9SS C7 C5 N3 117.852 3.00 +9SS C8 C5 C6 119.284 2.12 +9SS C8 C5 N3 109.471 3.00 +9SS C6 C5 N3 117.852 3.00 +9SS C10 N4 C9 116.305 1.50 +9SS N5 C10 N4 126.679 1.50 +9SS N5 C10 H9 116.661 1.50 +9SS N4 C10 H9 116.661 1.50 +9SS N5 C11 C8 121.812 1.84 +9SS N5 C11 H10 119.115 1.50 +9SS C8 C11 H10 119.072 1.50 +9SS C2 C12 O1 119.505 1.94 +9SS C2 C12 N6 118.066 1.50 +9SS O1 C12 N6 122.430 1.50 +9SS C12 N6 C17 123.325 3.00 +9SS C12 N6 C13 123.463 3.00 +9SS C17 N6 C13 113.212 1.60 +9SS C13 C14 C15 111.768 3.00 +9SS C13 C14 H14 109.342 1.50 +9SS C13 C14 H13 109.342 1.50 +9SS C15 C14 H14 109.441 1.50 +9SS C15 C14 H13 109.441 1.50 +9SS H14 C14 H13 107.996 1.76 +9SS C16 C15 C14 111.291 3.00 +9SS C16 C15 H15 108.825 3.00 +9SS C16 C15 H16 108.825 3.00 +9SS C14 C15 H15 109.443 1.50 +9SS C14 C15 H16 109.443 1.50 +9SS H15 C15 H16 107.916 1.50 +9SS N6 C17 C16 110.984 1.74 +9SS N6 C17 H19 109.503 1.50 +9SS N6 C17 H18 109.503 1.50 +9SS C16 C17 H19 108.963 1.50 +9SS C16 C17 H18 108.963 1.50 +9SS H19 C17 H18 107.940 1.50 loop_ _chem_comp_tor.comp_id @@ -228,31 +279,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9SS sp2_sp2_1 N1 C4 N3 C5 180.000 5.0 2 -9SS sp2_sp3_22 H3 N3 C5 C7 180.000 10.0 6 -9SS sp3_sp3_11 C14 C15 C16 C18 60.000 10.0 3 -9SS sp3_sp3_4 C18 C16 C17 N6 -60.000 10.0 3 -9SS const_22 N2 C1 C2 C12 180.000 10.0 2 -9SS const_19 C12 C2 C3 N1 180.000 10.0 2 -9SS sp2_sp2_10 C2 C12 N6 C13 0.000 5.0 2 -9SS const_15 C2 C3 N1 C4 0.000 10.0 2 -9SS const_sp2_sp2_3 N5 C10 N4 C9 0.000 5.0 2 -9SS sp3_sp3_56 N6 C13 C14 H14 -60.000 10.0 3 -9SS const_14 N3 C4 N1 C3 180.000 10.0 2 -9SS sp2_sp2_7 O1 C12 C2 C3 0.000 5.0 2 -9SS sp2_sp3_10 C12 N6 C17 C16 180.000 10.0 6 -9SS sp3_sp3_19 C13 C14 C15 C16 60.000 10.0 3 -9SS const_25 C2 C1 N2 C4 0.000 10.0 2 -9SS sp3_sp3_51 N3 C5 C7 H6 -60.000 10.0 3 -9SS sp3_sp3_38 N3 C5 C6 H5 60.000 10.0 3 -9SS const_sp2_sp2_1 C8 C9 N4 C10 0.000 5.0 2 -9SS const_30 C5 C8 C9 H8 0.000 10.0 2 -9SS sp2_sp3_4 C12 N6 C13 C14 180.000 10.0 6 -9SS sp3_sp3_58 H12 C13 C14 C15 60.000 10.0 3 -9SS sp2_sp3_16 C9 C8 C5 N3 -30.000 10.0 6 -9SS const_sp2_sp2_9 N5 C11 C8 C9 0.000 5.0 2 -9SS const_sp2_sp2_5 N4 C10 N5 C11 0.000 5.0 2 -9SS const_sp2_sp2_7 C8 C11 N5 C10 0.000 5.0 2 +9SS sp2_sp2_1 N1 C4 N3 C5 180.000 5.0 2 +9SS sp2_sp3_1 C4 N3 C5 C8 120.000 20.0 6 +9SS sp3_sp3_1 C14 C15 C16 C18 60.000 10.0 3 +9SS sp3_sp3_2 C18 C16 C17 N6 -60.000 10.0 3 +9SS const_0 N2 C1 C2 C12 180.000 0.0 1 +9SS const_1 C12 C2 C3 N1 180.000 0.0 1 +9SS sp2_sp2_2 O1 C12 C2 C1 180.000 5.0 2 +9SS const_2 C2 C3 N1 C4 0.000 0.0 1 +9SS const_3 N5 C10 N4 C9 0.000 0.0 1 +9SS sp2_sp2_3 O1 C12 N6 C13 180.000 5.0 2 +9SS const_4 N3 C4 N1 C3 180.000 0.0 1 +9SS sp2_sp2_4 N6 C12 C2 C3 180.000 5.0 2 +9SS sp2_sp3_2 C12 N6 C17 C16 180.000 20.0 6 +9SS sp3_sp3_3 C13 C14 C15 C16 60.000 10.0 3 +9SS const_5 C2 C1 N2 C4 0.000 0.0 1 +9SS sp3_sp3_4 N3 C5 C7 C6 60.000 10.0 3 +9SS sp3_sp3_5 N3 C5 C6 C7 -60.000 10.0 3 +9SS const_6 C8 C9 N4 C10 0.000 0.0 1 +9SS const_7 C11 C8 C9 H8 180.000 0.0 1 +9SS sp2_sp3_3 C12 N6 C13 C14 180.000 20.0 6 +9SS sp3_sp3_6 N6 C13 C14 H14 -60.000 10.0 3 +9SS sp2_sp3_4 C11 C8 C5 C7 -90.000 20.0 6 +9SS const_8 N5 C11 C8 C9 0.000 0.0 1 +9SS const_9 N4 C10 N5 C11 0.000 0.0 1 +9SS const_10 C8 C11 N5 C10 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -263,45 +314,72 @@ _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign 9SS chir_1 C16 C18 C17 C15 negative -9SS chir_2 C5 N3 C8 C7 both +9SS chir_2 C5 N3 C8 C7 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -9SS plan-1 C1 0.020 +9SS plan-1 C1 0.020 9SS plan-1 C12 0.020 -9SS plan-1 C2 0.020 -9SS plan-1 C3 0.020 -9SS plan-1 C4 0.020 -9SS plan-1 H1 0.020 -9SS plan-1 H2 0.020 -9SS plan-1 N1 0.020 -9SS plan-1 N2 0.020 -9SS plan-1 N3 0.020 +9SS plan-1 C2 0.020 +9SS plan-1 C3 0.020 +9SS plan-1 C4 0.020 +9SS plan-1 H1 0.020 +9SS plan-1 H2 0.020 +9SS plan-1 N1 0.020 +9SS plan-1 N2 0.020 +9SS plan-1 N3 0.020 9SS plan-2 C10 0.020 9SS plan-2 C11 0.020 -9SS plan-2 C5 0.020 -9SS plan-2 C8 0.020 -9SS plan-2 C9 0.020 +9SS plan-2 C5 0.020 +9SS plan-2 C8 0.020 +9SS plan-2 C9 0.020 9SS plan-2 H10 0.020 -9SS plan-2 H8 0.020 -9SS plan-2 H9 0.020 -9SS plan-2 N4 0.020 -9SS plan-2 N5 0.020 -9SS plan-3 C4 0.020 -9SS plan-3 C5 0.020 -9SS plan-3 H3 0.020 -9SS plan-3 N3 0.020 +9SS plan-2 H8 0.020 +9SS plan-2 H9 0.020 +9SS plan-2 N4 0.020 +9SS plan-2 N5 0.020 +9SS plan-3 C4 0.020 +9SS plan-3 C5 0.020 +9SS plan-3 H3 0.020 +9SS plan-3 N3 0.020 9SS plan-4 C12 0.020 -9SS plan-4 C2 0.020 -9SS plan-4 N6 0.020 -9SS plan-4 O1 0.020 +9SS plan-4 C2 0.020 +9SS plan-4 N6 0.020 +9SS plan-4 O1 0.020 9SS plan-5 C12 0.020 9SS plan-5 C13 0.020 9SS plan-5 C17 0.020 -9SS plan-5 N6 0.020 +9SS plan-5 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9SS ring-1 C13 NO +9SS ring-1 C16 NO +9SS ring-1 N6 NO +9SS ring-1 C14 NO +9SS ring-1 C15 NO +9SS ring-1 C17 NO +9SS ring-2 C4 YES +9SS ring-2 N2 YES +9SS ring-2 C1 YES +9SS ring-2 C2 YES +9SS ring-2 C3 YES +9SS ring-2 N1 YES +9SS ring-3 C7 NO +9SS ring-3 C6 NO +9SS ring-3 C5 NO +9SS ring-4 C9 YES +9SS ring-4 C8 YES +9SS ring-4 N5 YES +9SS ring-4 N4 YES +9SS ring-4 C10 YES +9SS ring-4 C11 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -309,20 +387,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -9SS SMILES ACDLabs 12.01 O=C(c1cnc(NC2(CC2)c2cncnc2)nc1)N1CCCC(C#N)C1 -9SS InChI InChI 1.03 InChI=1S/C18H19N7O/c19-6-13-2-1-5-25(11-13)16(26)14-7-22-17(23-8-14)24-18(3-4-18)15-9-20-12-21-10-15/h7-10,12-13H,1-5,11H2,(H,22,23,24)/t13-/m0/s1 -9SS InChIKey InChI 1.03 CDTXEVWHMGPGKZ-ZDUSSCGKSA-N -9SS SMILES_CANONICAL CACTVS 3.385 O=C(N1CCC[C@H](C1)C#N)c2cnc(NC3(CC3)c4cncnc4)nc2 -9SS SMILES CACTVS 3.385 O=C(N1CCC[CH](C1)C#N)c2cnc(NC3(CC3)c4cncnc4)nc2 -9SS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1c(cnc(n1)NC2(CC2)c3cncnc3)C(=O)N4CCC[C@H](C4)C#N -9SS SMILES "OpenEye OEToolkits" 2.0.7 c1c(cnc(n1)NC2(CC2)c3cncnc3)C(=O)N4CCCC(C4)C#N +9SS SMILES ACDLabs 12.01 "O=C(c1cnc(NC2(CC2)c2cncnc2)nc1)N1CCCC(C#N)C1" +9SS InChI InChI 1.03 "InChI=1S/C18H19N7O/c19-6-13-2-1-5-25(11-13)16(26)14-7-22-17(23-8-14)24-18(3-4-18)15-9-20-12-21-10-15/h7-10,12-13H,1-5,11H2,(H,22,23,24)/t13-/m0/s1" +9SS InChIKey InChI 1.03 CDTXEVWHMGPGKZ-ZDUSSCGKSA-N +9SS SMILES_CANONICAL CACTVS 3.385 "O=C(N1CCC[C@H](C1)C#N)c2cnc(NC3(CC3)c4cncnc4)nc2" +9SS SMILES CACTVS 3.385 "O=C(N1CCC[CH](C1)C#N)c2cnc(NC3(CC3)c4cncnc4)nc2" +9SS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cnc(n1)NC2(CC2)c3cncnc3)C(=O)N4CCC[C@H](C4)C#N" +9SS SMILES "OpenEye OEToolkits" 2.0.7 "c1c(cnc(n1)NC2(CC2)c3cncnc3)C(=O)N4CCCC(C4)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -9SS acedrg 243 "dictionary generator" -9SS acedrg_database 11 "data source" -9SS rdkit 2017.03.2 "Chemoinformatics tool" -9SS refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9SS acedrg 326 "dictionary generator" +9SS acedrg_database 12 "data source" +9SS rdkit 2023.03.3 "Chemoinformatics tool" +9SS servalcat 0.4.120 'optimization tool' diff --git a/9/9TX.cif b/9/9TX.cif index 365f30b23..3da61b8e8 100644 --- a/9/9TX.cif +++ b/9/9TX.cif @@ -20,48 +20,48 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9TX C15 C1 C CR6 0 -21.824 3.391 11.724 -9TX C17 C2 C CR6 0 -21.600 4.935 9.855 -9TX C20 C3 C CR16 0 -21.948 3.911 8.971 -9TX C21 C4 C CR16 0 -22.231 2.643 9.455 -9TX C22 C5 C CR16 0 -22.172 2.385 10.822 -9TX O O1 O O 0 -30.844 4.997 18.835 -9TX C C6 C C 0 -29.629 5.195 18.596 -9TX OXT O2 O OC -1 -29.121 6.293 18.278 -9TX CA C7 C CH1 0 -28.675 3.987 18.700 -9TX N N1 N NT3 1 -28.910 3.296 19.999 -9TX CB C8 C CH2 0 -28.834 3.021 17.511 -9TX CG C9 C CH2 0 -28.342 3.490 16.127 -9TX CD C10 C CH2 0 -26.839 3.403 15.857 -9TX CE C11 C CH2 0 -26.381 4.068 14.559 -9TX NZ N2 N NH1 0 -24.924 4.223 14.492 -9TX C11 C12 C C 0 -24.095 3.383 13.825 -9TX O12 O3 O O 0 -24.439 2.357 13.261 -9TX O13 O4 O O 0 -22.818 3.847 13.897 -9TX C14 C13 C CH2 0 -21.759 3.126 13.204 -9TX C16 C14 C CR16 0 -21.543 4.662 11.226 -9TX C18 C15 C CSP 0 -21.303 6.258 9.365 -9TX C19 C16 C CSP 0 -21.099 7.341 8.955 -9TX H201 H201 H H 0 -21.990 4.082 8.045 -9TX H211 H211 H H 0 -22.464 1.957 8.859 -9TX H221 H221 H H 0 -22.367 1.516 11.138 -9TX HA HA H H 0 -27.743 4.326 18.701 -9TX H2 H2 H H 0 -28.357 2.590 20.099 -9TX H H H H 0 -29.764 3.011 20.062 -9TX H3 H3 H H 0 -28.753 3.871 20.677 -9TX HB2 HB2 H H 0 -28.367 2.188 17.736 -9TX HB3 HB3 H H 0 -29.787 2.803 17.430 -9TX HG2 HG2 H H 0 -28.807 2.953 15.448 -9TX HG3 HG3 H H 0 -28.632 4.421 15.997 -9TX HD2 HD2 H H 0 -26.357 3.816 16.607 -9TX HD3 HD3 H H 0 -26.583 2.455 15.831 -9TX HE2 HE2 H H 0 -26.690 3.531 13.801 -9TX HE3 HE3 H H 0 -26.795 4.954 14.483 -9TX HZ HZ H H 0 -24.567 4.901 14.910 -9TX H142 H142 H H 0 -20.890 3.420 13.551 -9TX H141 H141 H H 0 -21.837 2.162 13.384 -9TX H161 H161 H H 0 -21.308 5.355 11.825 -9TX H191 H191 H H 0 -20.899 8.209 8.642 +9TX C15 C1 C CR6 0 4.482 -1.147 0.591 +9TX C17 C2 C CR6 0 6.409 -0.125 -0.471 +9TX C20 C3 C CR16 0 6.919 -1.390 -0.747 +9TX C21 C4 C CR16 0 6.220 -2.515 -0.361 +9TX C22 C5 C CR16 0 5.011 -2.394 0.302 +9TX O O1 O O 0 -6.363 2.701 1.627 +9TX C C6 C C 0 -6.303 2.448 0.403 +9TX OXT O2 O OC -1 -6.475 3.278 -0.521 +9TX CA C7 C CH1 0 -5.990 0.991 0.005 +9TX N N1 N NT3 1 -6.958 0.550 -1.039 +9TX CB C8 C CH2 0 -4.533 0.844 -0.466 +9TX CG C9 C CH2 0 -3.460 0.746 0.632 +9TX CD C10 C CH2 0 -2.013 0.582 0.164 +9TX CE C11 C CH2 0 -1.524 -0.855 -0.055 +9TX NZ N2 N NH1 0 -0.069 -0.941 -0.222 +9TX C11 C12 C C 0 0.811 -0.931 0.809 +9TX O12 O3 O O 0 0.507 -0.848 1.988 +9TX O13 O4 O O 0 2.083 -1.024 0.341 +9TX C14 C13 C CH2 0 3.168 -1.017 1.308 +9TX C16 C14 C CR16 0 5.189 -0.020 0.197 +9TX C18 C15 C CSP 0 7.126 1.061 -0.868 +9TX C19 C16 C CSP 0 7.711 2.027 -1.191 +9TX H201 H201 H H 0 7.743 -1.478 -1.198 +9TX H211 H211 H H 0 6.566 -3.366 -0.548 +9TX H221 H221 H H 0 4.541 -3.171 0.562 +9TX HA HA H H 0 -6.126 0.416 0.802 +9TX H2 H2 H H 0 -6.815 -0.309 -1.276 +9TX H H H H 0 -6.900 1.071 -1.773 +9TX H3 H3 H H 0 -7.798 0.612 -0.714 +9TX HB2 HB2 H H 0 -4.471 0.040 -1.025 +9TX HB3 HB3 H H 0 -4.314 1.612 -1.037 +9TX HG2 HG2 H H 0 -3.514 1.559 1.181 +9TX HG3 HG3 H H 0 -3.691 -0.009 1.219 +9TX HD2 HD2 H H 0 -1.891 1.083 -0.673 +9TX HD3 HD3 H H 0 -1.432 1.007 0.831 +9TX HE2 HE2 H H 0 -1.791 -1.414 0.705 +9TX HE3 HE3 H H 0 -1.957 -1.216 -0.855 +9TX HZ HZ H H 0 0.247 -1.003 -1.034 +9TX H142 H142 H H 0 3.144 -0.180 1.822 +9TX H141 H141 H H 0 3.052 -1.762 1.937 +9TX H161 H161 H H 0 4.837 0.836 0.388 +9TX H191 H191 H H 0 8.181 2.802 -1.451 loop_ _chem_comp_acedrg.comp_id @@ -240,8 +240,8 @@ _chem_comp_angle.value_angle_esd 9TX C17 C16 C15 121.486 1.50 9TX C17 C16 H161 119.366 1.50 9TX C15 C16 H161 119.147 1.50 -9TX C17 C18 C19 178.007 2.13 -9TX C18 C19 H191 179.054 3.00 +9TX C17 C18 C19 180.000 3.00 +9TX C18 C19 H191 180.000 3.00 loop_ _chem_comp_tor.comp_id @@ -253,25 +253,23 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9TX chi1 N CA CB CG -60.000 10.0 3 -9TX chi2 CA CB CG CD 180.000 10.0 3 -9TX chi3 CB CG CD CE 180.000 10.0 3 -9TX chi4 CG CD CE NZ 180.000 10.0 3 -9TX sp2_sp2_1 O13 C11 NZ CE 180.000 5.0 2 -9TX sp2_sp2_2 NZ C11 O13 C14 180.000 5.0 2 -9TX sp2_sp3_1 C15 C14 O13 C11 180.000 20.0 3 -9TX sp2_sp3_2 C22 C15 C14 H142 150.000 20.0 6 -9TX const_0 C22 C15 C16 C17 0.000 0.0 1 -9TX const_1 C16 C15 C22 C21 0.000 0.0 1 -9TX const_2 C15 C16 C17 C20 0.000 0.0 1 -9TX const_3 C16 C17 C20 C21 0.000 0.0 1 -9TX other_tor_1 C19 C18 C17 C20 90.000 20.0 1 -9TX other_tor_3 C17 C18 C19 H191 180.000 20.0 1 -9TX const_4 C17 C20 C21 C22 0.000 0.0 1 -9TX const_5 C20 C21 C22 C15 0.000 0.0 1 -9TX sp3_sp3_1 C CA N H2 180.000 10.0 3 -9TX sp2_sp3_3 O C CA CB 0.000 20.0 6 -9TX sp2_sp3_4 C11 NZ CE HE2 0.000 20.0 6 +9TX chi1 N CA CB CG -60.000 10.0 3 +9TX chi2 CA CB CG CD 180.000 10.0 3 +9TX chi3 CB CG CD CE 180.000 10.0 3 +9TX chi4 CG CD CE NZ 180.000 10.0 3 +9TX sp2_sp2_1 O13 C11 NZ CE 180.000 5.0 2 +9TX sp2_sp2_2 NZ C11 O13 C14 180.000 5.0 2 +9TX sp2_sp3_1 C15 C14 O13 C11 180.000 20.0 3 +9TX sp2_sp3_2 C22 C15 C14 H142 150.000 20.0 6 +9TX const_0 C22 C15 C16 C17 0.000 0.0 1 +9TX const_1 C16 C15 C22 C21 0.000 0.0 1 +9TX const_2 C15 C16 C17 C20 0.000 0.0 1 +9TX const_3 C16 C17 C20 C21 0.000 0.0 1 +9TX const_4 C17 C20 C21 C22 0.000 0.0 1 +9TX const_5 C20 C21 C22 C15 0.000 0.0 1 +9TX sp3_sp3_1 C CA N H2 180.000 10.0 3 +9TX sp2_sp3_3 O C CA CB 0.000 20.0 6 +9TX sp2_sp3_4 C11 NZ CE HE2 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -344,7 +342,7 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -9TX acedrg 290 "dictionary generator" +9TX acedrg 326 "dictionary generator" 9TX acedrg_database 12 "data source" -9TX rdkit 2019.09.1 "Chemoinformatics tool" -9TX servalcat 0.4.57 'optimization tool' +9TX rdkit 2023.03.3 "Chemoinformatics tool" +9TX servalcat 0.4.120 'optimization tool' diff --git a/9/9U5.cif b/9/9U5.cif index bce4dd003..74a1e9ebb 100644 --- a/9/9U5.cif +++ b/9/9U5.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,127 +7,182 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -9U5 9U5 "4-[2-(4,4-dimethyl-1-propan-2-yl-quinolin-6-yl)ethynyl]benzoic acid" NON-POLYMER 48 26 . -# +9U5 9U5 "4-[2-(4,4-dimethyl-1-propan-2-yl-quinolin-6-yl)ethynyl]benzoic acid" NON-POLYMER 48 26 . + data_comp_9U5 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9U5 C4 C CR16 0 2.748 -0.974 0.889 -9U5 C14 C CH3 0 2.689 -5.300 4.467 -9U5 C5 C CR6 0 1.464 -0.493 0.624 -9U5 C6 C CR16 0 0.426 -0.814 1.496 -9U5 C11 C CH3 0 -1.498 -2.933 2.920 -9U5 C7 C CT 0 -0.516 -1.943 3.588 -9U5 C8 C CR16 0 -0.005 -2.544 4.882 -9U5 C9 C CR16 0 1.284 -2.769 5.073 -9U5 C10 C CH3 0 -1.264 -0.656 3.995 -9U5 C12 C CH1 0 3.246 -3.922 4.149 -9U5 C13 C CH3 0 4.329 -3.480 5.122 -9U5 N1 N NR6 0 2.145 -2.888 4.041 -9U5 C3 C CR16 0 2.985 -1.752 2.003 -9U5 C1 C CR66 0 0.642 -1.605 2.630 -9U5 C2 C CR66 0 1.942 -2.086 2.878 -9U5 C15 C CSP 0 1.216 0.320 -0.535 -9U5 C16 C CSP 0 1.015 0.980 -1.512 -9U5 C17 C CR6 0 0.773 1.718 -2.721 -9U5 C18 C CR16 0 1.830 2.073 -3.567 -9U5 C19 C CR16 0 1.597 2.785 -4.732 -9U5 C20 C CR6 0 0.302 3.163 -5.084 -9U5 C21 C CR16 0 -0.757 2.813 -4.247 -9U5 C22 C CR16 0 -0.525 2.099 -3.079 -9U5 C23 C C 0 0.052 3.933 -6.346 -9U5 O1 O O 0 -0.676 4.940 -6.278 -9U5 O2 O OC -1 0.590 3.523 -7.390 -9U5 H1 H H 0 3.465 -0.764 0.304 -9U5 H2 H H 0 1.900 -5.466 3.922 -9U5 H3 H H 0 2.446 -5.350 5.408 -9U5 H4 H H 0 3.362 -5.976 4.272 -9U5 H5 H H 0 -0.458 -0.483 1.308 -9U5 H6 H H 0 -1.264 -3.056 1.980 -9U5 H7 H H 0 -2.410 -2.589 2.978 -9U5 H8 H H 0 -1.457 -3.798 3.372 -9U5 H9 H H 0 -0.629 -2.759 5.563 -9U5 H10 H H 0 1.617 -2.850 5.949 -9U5 H11 H H 0 -0.621 0.025 4.270 -9U5 H12 H H 0 -1.869 -0.845 4.738 -9U5 H13 H H 0 -1.783 -0.320 3.240 -9U5 H14 H H 0 3.670 -3.998 3.272 -9U5 H15 H H 0 4.161 -2.565 5.408 -9U5 H16 H H 0 5.196 -3.524 4.683 -9U5 H17 H H 0 4.334 -4.063 5.901 -9U5 H18 H H 0 3.857 -2.065 2.164 -9U5 H19 H H 0 2.710 1.826 -3.343 -9U5 H20 H H 0 2.319 3.015 -5.289 -9U5 H21 H H 0 -1.635 3.062 -4.474 -9U5 H22 H H 0 -1.248 1.870 -2.523 +9U5 C4 C1 C CR16 0 2.694 -1.150 0.744 +9U5 C14 C2 C CH3 0 3.370 -5.280 4.349 +9U5 C5 C3 C CR6 0 1.441 -0.594 0.518 +9U5 C6 C4 C CR16 0 0.435 -0.859 1.437 +9U5 C11 C5 C CH3 0 -1.684 -2.647 2.850 +9U5 C7 C6 C CT 0 -0.522 -1.907 3.550 +9U5 C8 C7 C CR16 0 -0.123 -2.750 4.734 +9U5 C9 C8 C CR16 0 1.086 -3.246 4.901 +9U5 C10 C9 C CH3 0 -1.042 -0.571 4.128 +9U5 C12 C10 C CH1 0 3.484 -3.749 4.291 +9U5 C13 C11 C CH3 0 4.179 -3.146 5.518 +9U5 N1 N1 N NH0 0 2.141 -3.051 3.966 +9U5 C3 C12 C CR16 0 2.921 -1.937 1.847 +9U5 C1 C13 C CR66 0 0.642 -1.657 2.571 +9U5 C2 C14 C CR66 0 1.920 -2.220 2.795 +9U5 C15 C15 C CSP 0 1.207 0.226 -0.633 +9U5 C16 C16 C CSP 0 1.012 0.910 -1.594 +9U5 C17 C17 C CR6 0 0.777 1.732 -2.748 +9U5 C18 C18 C CR16 0 1.818 2.056 -3.613 +9U5 C19 C19 C CR16 0 1.594 2.847 -4.724 +9U5 C20 C20 C CR6 0 0.318 3.337 -5.001 +9U5 C21 C21 C CR16 0 -0.724 3.010 -4.132 +9U5 C22 C22 C CR16 0 -0.496 2.222 -3.026 +9U5 C23 C23 C C 0 0.067 4.211 -6.228 +9U5 O1 O1 O O 0 -1.097 4.637 -6.450 +9U5 O2 O2 O OC -1 1.029 4.487 -6.992 +9U5 H1 H1 H H 0 3.399 -0.988 0.137 +9U5 H2 H2 H H 0 2.910 -5.549 5.163 +9U5 H3 H3 H H 0 4.259 -5.674 4.337 +9U5 H4 H4 H H 0 2.869 -5.597 3.578 +9U5 H5 H5 H H 0 -0.424 -0.475 1.279 +9U5 H6 H6 H H 0 -2.066 -2.087 2.155 +9U5 H7 H7 H H 0 -2.376 -2.867 3.496 +9U5 H8 H8 H H 0 -1.350 -3.465 2.451 +9U5 H9 H9 H H 0 -0.781 -2.929 5.382 +9U5 H10 H10 H H 0 1.248 -3.744 5.692 +9U5 H11 H11 H H 0 -1.709 -0.742 4.815 +9U5 H12 H12 H H 0 -1.444 -0.036 3.425 +9U5 H13 H13 H H 0 -0.302 -0.079 4.518 +9U5 H14 H14 H H 0 4.090 -3.571 3.539 +9U5 H15 H15 H H 0 4.193 -2.178 5.438 +9U5 H16 H16 H H 0 5.092 -3.476 5.571 +9U5 H17 H17 H H 0 3.699 -3.396 6.326 +9U5 H18 H18 H H 0 3.781 -2.286 1.954 +9U5 H19 H19 H H 0 2.687 1.733 -3.440 +9U5 H20 H20 H H 0 2.313 3.053 -5.295 +9U5 H21 H21 H H 0 -1.594 3.330 -4.299 +9U5 H22 H22 H H 0 -1.212 2.011 -2.449 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9U5 C4 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<3>} +9U5 C14 C(CN[6]CH)(H)3 +9U5 C5 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC){1|C<3>,1|C<4>,1|H<1>} +9U5 C6 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]C)(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +9U5 C11 C(C[6]C[6,6a]C[6]C)(H)3 +9U5 C7 C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CH3)2{1|N<3>,2|C<3>,2|H<1>} +9U5 C8 C[6](C[6]C[6,6a]CC)(C[6]N[6]H)(H){1|C<4>,2|C<3>} +9U5 C9 C[6](N[6]C[6,6a]C)(C[6]C[6]H)(H){2|C<3>,2|C<4>} +9U5 C10 C(C[6]C[6,6a]C[6]C)(H)3 +9U5 C12 C(N[6]C[6,6a]C[6])(CH3)2(H) +9U5 C13 C(CN[6]CH)(H)3 +9U5 N1 N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCCH){1|C<4>,2|C<3>,2|H<1>} +9U5 C3 C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(H){1|C<2>,2|C<3>,2|C<4>} +9U5 C1 C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(C[6]C[6]CC){1|C<2>,1|C<4>,2|C<3>,2|H<1>} +9U5 C2 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(N[6]C[6]C){2|C<3>,2|C<4>,3|H<1>} +9U5 C15 C(C[6a]C[6a]2)(CC[6a]) +9U5 C16 C(C[6a]C[6a]2)(CC[6a]) +9U5 C17 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +9U5 C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +9U5 C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +9U5 C20 C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>} +9U5 C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +9U5 C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +9U5 C23 C(C[6a]C[6a]2)(O)2 +9U5 O1 O(CC[6a]O) +9U5 O2 O(CC[6a]O) +9U5 H1 H(C[6a]C[6a]2) +9U5 H2 H(CCHH) +9U5 H3 H(CCHH) +9U5 H4 H(CCHH) +9U5 H5 H(C[6a]C[6,6a]C[6a]) +9U5 H6 H(CC[6]HH) +9U5 H7 H(CC[6]HH) +9U5 H8 H(CC[6]HH) +9U5 H9 H(C[6]C[6]2) +9U5 H10 H(C[6]C[6]N[6]) +9U5 H11 H(CC[6]HH) +9U5 H12 H(CC[6]HH) +9U5 H13 H(CC[6]HH) +9U5 H14 H(CN[6]CC) +9U5 H15 H(CCHH) +9U5 H16 H(CCHH) +9U5 H17 H(CCHH) +9U5 H18 H(C[6a]C[6,6a]C[6a]) +9U5 H19 H(C[6a]C[6a]2) +9U5 H20 H(C[6a]C[6a]2) +9U5 H21 H(C[6a]C[6a]2) +9U5 H22 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9U5 C23 O1 DOUBLE n 1.244 0.0200 1.244 0.0200 -9U5 C23 O2 SINGLE n 1.244 0.0200 1.244 0.0200 -9U5 C20 C23 SINGLE n 1.498 0.0200 1.498 0.0200 -9U5 C19 C20 SINGLE y 1.391 0.0100 1.391 0.0100 -9U5 C20 C21 DOUBLE y 1.391 0.0100 1.391 0.0100 -9U5 C18 C19 DOUBLE y 1.381 0.0100 1.381 0.0100 -9U5 C21 C22 SINGLE y 1.383 0.0120 1.383 0.0120 -9U5 C17 C18 SINGLE y 1.396 0.0100 1.396 0.0100 -9U5 C17 C22 DOUBLE y 1.396 0.0100 1.396 0.0100 -9U5 C16 C17 SINGLE n 1.437 0.0100 1.437 0.0100 -9U5 C15 C16 TRIPLE n 1.196 0.0181 1.196 0.0181 -9U5 C5 C15 SINGLE n 1.437 0.0100 1.437 0.0100 -9U5 C4 C5 DOUBLE y 1.395 0.0100 1.395 0.0100 -9U5 C5 C6 SINGLE y 1.391 0.0100 1.391 0.0100 -9U5 C4 C3 SINGLE y 1.376 0.0100 1.376 0.0100 -9U5 C6 C1 DOUBLE y 1.394 0.0104 1.394 0.0104 -9U5 C3 C2 DOUBLE y 1.393 0.0100 1.393 0.0100 -9U5 C1 C2 SINGLE y 1.398 0.0100 1.398 0.0100 -9U5 C7 C1 SINGLE n 1.525 0.0129 1.525 0.0129 -9U5 N1 C2 SINGLE n 1.419 0.0100 1.419 0.0100 -9U5 C11 C7 SINGLE n 1.541 0.0101 1.541 0.0101 -9U5 C7 C10 SINGLE n 1.541 0.0101 1.541 0.0101 -9U5 C7 C8 SINGLE n 1.510 0.0107 1.510 0.0107 -9U5 C12 N1 SINGLE n 1.505 0.0122 1.505 0.0122 -9U5 C9 N1 SINGLE n 1.342 0.0200 1.342 0.0200 -9U5 C14 C12 SINGLE n 1.516 0.0148 1.516 0.0148 -9U5 C12 C13 SINGLE n 1.516 0.0148 1.516 0.0148 -9U5 C8 C9 DOUBLE n 1.321 0.0100 1.321 0.0100 -9U5 C4 H1 SINGLE n 1.082 0.0130 0.949 0.0200 -9U5 C14 H2 SINGLE n 1.089 0.0100 0.973 0.0146 -9U5 C14 H3 SINGLE n 1.089 0.0100 0.973 0.0146 -9U5 C14 H4 SINGLE n 1.089 0.0100 0.973 0.0146 -9U5 C6 H5 SINGLE n 1.082 0.0130 0.963 0.0200 -9U5 C11 H6 SINGLE n 1.089 0.0100 0.976 0.0200 -9U5 C11 H7 SINGLE n 1.089 0.0100 0.976 0.0200 -9U5 C11 H8 SINGLE n 1.089 0.0100 0.976 0.0200 -9U5 C8 H9 SINGLE n 1.082 0.0130 0.948 0.0200 -9U5 C9 H10 SINGLE n 1.082 0.0130 0.941 0.0198 -9U5 C10 H11 SINGLE n 1.089 0.0100 0.976 0.0200 -9U5 C10 H12 SINGLE n 1.089 0.0100 0.976 0.0200 -9U5 C10 H13 SINGLE n 1.089 0.0100 0.976 0.0200 -9U5 C12 H14 SINGLE n 1.089 0.0100 0.981 0.0189 -9U5 C13 H15 SINGLE n 1.089 0.0100 0.973 0.0146 -9U5 C13 H16 SINGLE n 1.089 0.0100 0.973 0.0146 -9U5 C13 H17 SINGLE n 1.089 0.0100 0.973 0.0146 -9U5 C3 H18 SINGLE n 1.082 0.0130 0.942 0.0164 -9U5 C18 H19 SINGLE n 1.082 0.0130 0.941 0.0168 -9U5 C19 H20 SINGLE n 1.082 0.0130 0.941 0.0168 -9U5 C21 H21 SINGLE n 1.082 0.0130 0.941 0.0168 -9U5 C22 H22 SINGLE n 1.082 0.0130 0.941 0.0168 +9U5 C23 O1 DOUBLE n 1.255 0.0175 1.255 0.0175 +9U5 C23 O2 SINGLE n 1.255 0.0175 1.255 0.0175 +9U5 C20 C23 SINGLE n 1.507 0.0165 1.507 0.0165 +9U5 C19 C20 SINGLE y 1.392 0.0100 1.392 0.0100 +9U5 C20 C21 DOUBLE y 1.392 0.0100 1.392 0.0100 +9U5 C18 C19 DOUBLE y 1.381 0.0100 1.381 0.0100 +9U5 C21 C22 SINGLE y 1.378 0.0100 1.378 0.0100 +9U5 C17 C18 SINGLE y 1.393 0.0121 1.393 0.0121 +9U5 C17 C22 DOUBLE y 1.393 0.0121 1.393 0.0121 +9U5 C16 C17 SINGLE n 1.436 0.0111 1.436 0.0111 +9U5 C15 C16 TRIPLE n 1.196 0.0158 1.196 0.0158 +9U5 C5 C15 SINGLE n 1.432 0.0100 1.432 0.0100 +9U5 C4 C5 DOUBLE y 1.398 0.0100 1.398 0.0100 +9U5 C5 C6 SINGLE y 1.393 0.0100 1.393 0.0100 +9U5 C4 C3 SINGLE y 1.378 0.0100 1.378 0.0100 +9U5 C6 C1 DOUBLE y 1.390 0.0102 1.390 0.0102 +9U5 C3 C2 DOUBLE y 1.395 0.0100 1.395 0.0100 +9U5 C1 C2 SINGLE y 1.398 0.0100 1.398 0.0100 +9U5 C7 C1 SINGLE n 1.524 0.0100 1.524 0.0100 +9U5 N1 C2 SINGLE n 1.416 0.0130 1.416 0.0130 +9U5 C11 C7 SINGLE n 1.535 0.0100 1.535 0.0100 +9U5 C7 C10 SINGLE n 1.535 0.0100 1.535 0.0100 +9U5 C7 C8 SINGLE n 1.505 0.0100 1.505 0.0100 +9U5 C12 N1 SINGLE n 1.507 0.0145 1.507 0.0145 +9U5 C9 N1 SINGLE n 1.386 0.0200 1.386 0.0200 +9U5 C14 C12 SINGLE n 1.512 0.0200 1.512 0.0200 +9U5 C12 C13 SINGLE n 1.512 0.0200 1.512 0.0200 +9U5 C8 C9 DOUBLE n 1.323 0.0119 1.323 0.0119 +9U5 C4 H1 SINGLE n 1.085 0.0150 0.944 0.0175 +9U5 C14 H2 SINGLE n 1.092 0.0100 0.972 0.0148 +9U5 C14 H3 SINGLE n 1.092 0.0100 0.972 0.0148 +9U5 C14 H4 SINGLE n 1.092 0.0100 0.972 0.0148 +9U5 C6 H5 SINGLE n 1.085 0.0150 0.954 0.0200 +9U5 C11 H6 SINGLE n 1.092 0.0100 0.970 0.0148 +9U5 C11 H7 SINGLE n 1.092 0.0100 0.970 0.0148 +9U5 C11 H8 SINGLE n 1.092 0.0100 0.970 0.0148 +9U5 C8 H9 SINGLE n 1.085 0.0150 0.936 0.0200 +9U5 C9 H10 SINGLE n 1.085 0.0150 0.946 0.0200 +9U5 C10 H11 SINGLE n 1.092 0.0100 0.970 0.0148 +9U5 C10 H12 SINGLE n 1.092 0.0100 0.970 0.0148 +9U5 C10 H13 SINGLE n 1.092 0.0100 0.970 0.0148 +9U5 C12 H14 SINGLE n 1.092 0.0100 0.989 0.0140 +9U5 C13 H15 SINGLE n 1.092 0.0100 0.972 0.0148 +9U5 C13 H16 SINGLE n 1.092 0.0100 0.972 0.0148 +9U5 C13 H17 SINGLE n 1.092 0.0100 0.972 0.0148 +9U5 C3 H18 SINGLE n 1.085 0.0150 0.941 0.0170 +9U5 C18 H19 SINGLE n 1.085 0.0150 0.943 0.0163 +9U5 C19 H20 SINGLE n 1.085 0.0150 0.942 0.0169 +9U5 C21 H21 SINGLE n 1.085 0.0150 0.942 0.0169 +9U5 C22 H22 SINGLE n 1.085 0.0150 0.943 0.0163 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -136,92 +190,93 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9U5 C5 C4 C3 120.030 1.50 -9U5 C5 C4 H1 120.255 1.50 -9U5 C3 C4 H1 119.715 1.50 -9U5 C12 C14 H2 109.618 1.50 -9U5 C12 C14 H3 109.618 1.50 -9U5 C12 C14 H4 109.618 1.50 -9U5 H2 C14 H3 109.406 1.50 -9U5 H2 C14 H4 109.406 1.50 -9U5 H3 C14 H4 109.406 1.50 -9U5 C15 C5 C4 120.330 1.50 -9U5 C15 C5 C6 120.329 1.50 -9U5 C4 C5 C6 119.341 1.50 -9U5 C5 C6 C1 121.680 1.50 -9U5 C5 C6 H5 119.080 1.50 -9U5 C1 C6 H5 119.240 1.50 -9U5 C7 C11 H6 109.735 1.52 -9U5 C7 C11 H7 109.735 1.52 -9U5 C7 C11 H8 109.735 1.52 -9U5 H6 C11 H7 109.285 1.50 -9U5 H6 C11 H8 109.285 1.50 -9U5 H7 C11 H8 109.285 1.50 -9U5 C1 C7 C11 109.805 1.50 -9U5 C1 C7 C10 109.805 1.50 -9U5 C1 C7 C8 111.466 2.73 -9U5 C11 C7 C10 109.375 1.50 -9U5 C11 C7 C8 108.610 2.50 -9U5 C10 C7 C8 108.610 2.50 -9U5 C7 C8 C9 121.778 3.00 -9U5 C7 C8 H9 118.491 1.50 -9U5 C9 C8 H9 119.731 1.50 -9U5 N1 C9 C8 122.681 1.51 -9U5 N1 C9 H10 118.172 1.50 -9U5 C8 C9 H10 119.147 1.50 -9U5 C7 C10 H11 109.735 1.52 -9U5 C7 C10 H12 109.735 1.52 -9U5 C7 C10 H13 109.735 1.52 -9U5 H11 C10 H12 109.285 1.50 -9U5 H11 C10 H13 109.285 1.50 -9U5 H12 C10 H13 109.285 1.50 -9U5 N1 C12 C14 111.321 1.50 -9U5 N1 C12 C13 111.321 1.50 -9U5 N1 C12 H14 107.070 1.50 -9U5 C14 C12 C13 112.644 1.50 -9U5 C14 C12 H14 107.166 1.50 -9U5 C13 C12 H14 107.166 1.50 -9U5 C12 C13 H15 109.618 1.50 -9U5 C12 C13 H16 109.618 1.50 -9U5 C12 C13 H17 109.618 1.50 -9U5 H15 C13 H16 109.406 1.50 -9U5 H15 C13 H17 109.406 1.50 -9U5 H16 C13 H17 109.406 1.50 -9U5 C2 N1 C12 120.869 1.50 -9U5 C2 N1 C9 120.519 1.50 -9U5 C12 N1 C9 118.611 1.50 -9U5 C4 C3 C2 120.004 1.50 -9U5 C4 C3 H18 119.784 1.50 -9U5 C2 C3 H18 120.212 1.50 -9U5 C6 C1 C2 118.933 1.50 -9U5 C6 C1 C7 120.513 1.55 -9U5 C2 C1 C7 120.554 1.50 -9U5 C3 C2 C1 120.013 1.50 -9U5 C3 C2 N1 121.218 1.50 -9U5 C1 C2 N1 118.769 1.50 -9U5 C16 C15 C5 180.000 3.00 -9U5 C17 C16 C15 177.489 1.61 -9U5 C18 C17 C22 118.494 1.50 -9U5 C18 C17 C16 120.753 1.50 -9U5 C22 C17 C16 120.753 1.50 -9U5 C19 C18 C17 120.715 1.50 -9U5 C19 C18 H19 119.591 1.50 -9U5 C17 C18 H19 119.694 1.50 -9U5 C20 C19 C18 120.484 1.50 -9U5 C20 C19 H20 119.831 1.50 -9U5 C18 C19 H20 119.685 1.50 -9U5 C23 C20 C19 120.446 1.50 -9U5 C23 C20 C21 120.446 1.50 -9U5 C19 C20 C21 119.107 1.50 -9U5 C20 C21 C22 120.484 1.50 -9U5 C20 C21 H21 119.831 1.50 -9U5 C22 C21 H21 119.685 1.50 -9U5 C21 C22 C17 120.715 1.50 -9U5 C21 C22 H22 119.591 1.50 -9U5 C17 C22 H22 119.694 1.50 -9U5 O1 C23 O2 124.418 1.50 -9U5 O1 C23 C20 117.791 1.50 -9U5 O2 C23 C20 117.791 1.50 +9U5 C5 C4 C3 121.235 1.50 +9U5 C5 C4 H1 119.701 1.50 +9U5 C3 C4 H1 119.063 1.50 +9U5 C12 C14 H2 109.576 1.50 +9U5 C12 C14 H3 109.576 1.50 +9U5 C12 C14 H4 109.576 1.50 +9U5 H2 C14 H3 109.419 1.50 +9U5 H2 C14 H4 109.419 1.50 +9U5 H3 C14 H4 109.419 1.50 +9U5 C15 C5 C4 119.967 1.50 +9U5 C15 C5 C6 121.051 1.50 +9U5 C4 C5 C6 118.982 1.50 +9U5 C5 C6 C1 121.274 1.60 +9U5 C5 C6 H5 119.066 1.50 +9U5 C1 C6 H5 119.660 1.50 +9U5 C7 C11 H6 109.477 1.50 +9U5 C7 C11 H7 109.477 1.50 +9U5 C7 C11 H8 109.477 1.50 +9U5 H6 C11 H7 109.300 1.50 +9U5 H6 C11 H8 109.300 1.50 +9U5 H7 C11 H8 109.300 1.50 +9U5 C1 C7 C11 110.395 3.00 +9U5 C1 C7 C10 110.395 3.00 +9U5 C1 C7 C8 113.432 3.00 +9U5 C11 C7 C10 108.829 1.50 +9U5 C11 C7 C8 109.237 1.50 +9U5 C10 C7 C8 109.237 1.50 +9U5 C7 C8 C9 123.216 3.00 +9U5 C7 C8 H9 117.069 2.16 +9U5 C9 C8 H9 119.715 1.68 +9U5 N1 C9 C8 122.563 3.00 +9U5 N1 C9 H10 118.875 1.50 +9U5 C8 C9 H10 118.562 1.50 +9U5 C7 C10 H11 109.477 1.50 +9U5 C7 C10 H12 109.477 1.50 +9U5 C7 C10 H13 109.477 1.50 +9U5 H11 C10 H12 109.300 1.50 +9U5 H11 C10 H13 109.300 1.50 +9U5 H12 C10 H13 109.300 1.50 +9U5 N1 C12 C14 111.492 1.64 +9U5 N1 C12 C13 111.492 1.64 +9U5 N1 C12 H14 106.764 1.50 +9U5 C14 C12 C13 112.525 1.50 +9U5 C14 C12 H14 107.089 1.50 +9U5 C13 C12 H14 107.089 1.50 +9U5 C12 C13 H15 109.576 1.50 +9U5 C12 C13 H16 109.576 1.50 +9U5 C12 C13 H17 109.576 1.50 +9U5 H15 C13 H16 109.419 1.50 +9U5 H15 C13 H17 109.419 1.50 +9U5 H16 C13 H17 109.419 1.50 +9U5 C2 N1 C12 121.095 1.50 +9U5 C2 N1 C9 120.619 1.50 +9U5 C12 N1 C9 118.286 3.00 +9U5 C4 C3 C2 121.247 1.50 +9U5 C4 C3 H18 119.118 1.50 +9U5 C2 C3 H18 119.635 1.50 +9U5 C6 C1 C2 119.317 1.50 +9U5 C6 C1 C7 120.062 1.96 +9U5 C2 C1 C7 120.621 2.25 +9U5 C3 C2 C1 117.945 1.50 +9U5 C3 C2 N1 122.088 1.50 +9U5 C1 C2 N1 119.967 1.50 +9U5 C16 C15 C5 180.000 3.00 +9U5 C17 C16 C15 180.000 3.00 +9U5 C18 C17 C22 118.593 1.50 +9U5 C18 C17 C16 120.701 1.50 +9U5 C22 C17 C16 120.701 1.50 +9U5 C19 C18 C17 120.674 1.50 +9U5 C19 C18 H19 119.618 1.50 +9U5 C17 C18 H19 119.707 1.50 +9U5 C20 C19 C18 120.373 1.50 +9U5 C20 C19 H20 119.907 1.50 +9U5 C18 C19 H20 119.720 1.50 +9U5 C23 C20 C19 120.341 1.50 +9U5 C23 C20 C21 120.341 1.50 +9U5 C19 C20 C21 119.318 1.50 +9U5 C20 C21 C22 120.373 1.50 +9U5 C20 C21 H21 119.907 1.50 +9U5 C22 C21 H21 119.720 1.50 +9U5 C21 C22 C17 120.674 1.50 +9U5 C21 C22 H22 119.618 1.50 +9U5 C17 C22 H22 119.707 1.50 +9U5 O1 C23 O2 124.364 2.43 +9U5 O1 C23 C20 117.818 1.93 +9U5 O2 C23 C20 117.818 1.93 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -232,32 +287,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9U5 const_45 C2 C3 C4 C5 0.000 10.0 2 -9U5 const_22 C3 C4 C5 C15 180.000 10.0 2 -9U5 sp2_sp2_4 C3 C2 N1 C12 0.000 5.0 2 -9U5 const_37 C1 C2 C3 C4 0.000 10.0 2 -9U5 const_33 C6 C1 C2 C3 0.000 10.0 2 -9U5 other_tor_3 C5 C15 C16 C17 180.000 10.0 1 -9U5 other_tor_1 C15 C16 C17 C18 90.000 10.0 1 -9U5 const_sp2_sp2_3 C16 C17 C18 C19 180.000 5.0 2 -9U5 const_43 C16 C17 C22 C21 180.000 10.0 2 -9U5 const_sp2_sp2_5 C17 C18 C19 C20 0.000 5.0 2 -9U5 const_10 C18 C19 C20 C23 180.000 10.0 2 -9U5 sp3_sp3_22 C13 C12 C14 H2 60.000 10.0 3 -9U5 const_15 C23 C20 C21 C22 180.000 10.0 2 -9U5 sp2_sp2_13 C19 C20 C23 O1 180.000 5.0 2 -9U5 const_17 C20 C21 C22 C17 0.000 10.0 2 -9U5 other_tor_4 C16 C15 C5 C4 90.000 10.0 1 -9U5 const_27 C15 C5 C6 C1 180.000 10.0 2 -9U5 const_29 C2 C1 C6 C5 0.000 10.0 2 -9U5 sp3_sp3_3 H6 C11 C7 C10 60.000 10.0 3 -9U5 sp2_sp3_6 C6 C1 C7 C11 60.000 10.0 6 -9U5 sp2_sp3_8 C9 C8 C7 C11 120.000 10.0 6 -9U5 sp3_sp3_12 H11 C10 C7 C11 60.000 10.0 3 -9U5 sp2_sp2_9 C7 C8 C9 N1 0.000 5.0 2 -9U5 sp2_sp2_6 C8 C9 N1 C12 180.000 5.0 2 -9U5 sp3_sp3_28 C14 C12 C13 H15 180.000 10.0 3 -9U5 sp2_sp3_14 C2 N1 C12 C14 -90.000 10.0 6 +9U5 const_0 C2 C3 C4 C5 0.000 0.0 1 +9U5 const_1 C3 C4 C5 C15 180.000 0.0 1 +9U5 sp2_sp2_1 C3 C2 N1 C12 0.000 5.0 1 +9U5 const_2 C1 C2 C3 C4 0.000 0.0 1 +9U5 const_3 C6 C1 C2 C3 0.000 0.0 1 +9U5 const_4 C16 C17 C18 C19 180.000 0.0 1 +9U5 const_5 C16 C17 C22 C21 180.000 0.0 1 +9U5 const_6 C17 C18 C19 C20 0.000 0.0 1 +9U5 const_7 C18 C19 C20 C23 180.000 0.0 1 +9U5 sp3_sp3_1 C13 C12 C14 H2 60.000 10.0 3 +9U5 const_8 C23 C20 C21 C22 180.000 0.0 1 +9U5 sp2_sp2_2 C19 C20 C23 O1 180.000 5.0 2 +9U5 const_9 C20 C21 C22 C17 0.000 0.0 1 +9U5 const_10 C15 C5 C6 C1 180.000 0.0 1 +9U5 const_11 C2 C1 C6 C5 0.000 0.0 1 +9U5 sp3_sp3_2 H6 C11 C7 C10 60.000 10.0 3 +9U5 sp2_sp3_1 C6 C1 C7 C11 60.000 20.0 6 +9U5 sp2_sp3_2 C9 C8 C7 C11 120.000 20.0 6 +9U5 sp3_sp3_3 H11 C10 C7 C11 60.000 10.0 3 +9U5 sp2_sp2_3 C7 C8 C9 N1 0.000 5.0 1 +9U5 sp2_sp2_4 C8 C9 N1 C12 180.000 5.0 1 +9U5 sp3_sp3_4 C14 C12 C13 H15 180.000 10.0 3 +9U5 sp2_sp3_3 C2 N1 C12 C14 -90.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -266,71 +319,98 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -9U5 chir_1 C7 C1 C8 C11 both -9U5 chir_2 C12 N1 C14 C13 both +9U5 chir_1 C7 C1 C8 C11 both +9U5 chir_2 C12 N1 C14 C13 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -9U5 plan-1 C1 0.020 -9U5 plan-1 C15 0.020 -9U5 plan-1 C2 0.020 -9U5 plan-1 C3 0.020 -9U5 plan-1 C4 0.020 -9U5 plan-1 C5 0.020 -9U5 plan-1 C6 0.020 -9U5 plan-1 C7 0.020 -9U5 plan-1 H1 0.020 -9U5 plan-1 H18 0.020 -9U5 plan-1 H5 0.020 -9U5 plan-1 N1 0.020 -9U5 plan-2 C16 0.020 -9U5 plan-2 C17 0.020 -9U5 plan-2 C18 0.020 -9U5 plan-2 C19 0.020 -9U5 plan-2 C20 0.020 -9U5 plan-2 C21 0.020 -9U5 plan-2 C22 0.020 -9U5 plan-2 C23 0.020 -9U5 plan-2 H19 0.020 -9U5 plan-2 H20 0.020 -9U5 plan-2 H21 0.020 -9U5 plan-2 H22 0.020 -9U5 plan-3 C7 0.020 -9U5 plan-3 C8 0.020 -9U5 plan-3 C9 0.020 -9U5 plan-3 H9 0.020 -9U5 plan-4 C8 0.020 -9U5 plan-4 C9 0.020 -9U5 plan-4 H10 0.020 -9U5 plan-4 N1 0.020 -9U5 plan-5 C12 0.020 -9U5 plan-5 C2 0.020 -9U5 plan-5 C9 0.020 -9U5 plan-5 N1 0.020 -9U5 plan-6 C20 0.020 -9U5 plan-6 C23 0.020 -9U5 plan-6 O1 0.020 -9U5 plan-6 O2 0.020 +9U5 plan-1 C1 0.020 +9U5 plan-1 C15 0.020 +9U5 plan-1 C2 0.020 +9U5 plan-1 C3 0.020 +9U5 plan-1 C4 0.020 +9U5 plan-1 C5 0.020 +9U5 plan-1 C6 0.020 +9U5 plan-1 C7 0.020 +9U5 plan-1 H1 0.020 +9U5 plan-1 H18 0.020 +9U5 plan-1 H5 0.020 +9U5 plan-1 N1 0.020 +9U5 plan-2 C16 0.020 +9U5 plan-2 C17 0.020 +9U5 plan-2 C18 0.020 +9U5 plan-2 C19 0.020 +9U5 plan-2 C20 0.020 +9U5 plan-2 C21 0.020 +9U5 plan-2 C22 0.020 +9U5 plan-2 C23 0.020 +9U5 plan-2 H19 0.020 +9U5 plan-2 H20 0.020 +9U5 plan-2 H21 0.020 +9U5 plan-2 H22 0.020 +9U5 plan-3 C7 0.020 +9U5 plan-3 C8 0.020 +9U5 plan-3 C9 0.020 +9U5 plan-3 H9 0.020 +9U5 plan-4 C8 0.020 +9U5 plan-4 C9 0.020 +9U5 plan-4 H10 0.020 +9U5 plan-4 N1 0.020 +9U5 plan-5 C12 0.020 +9U5 plan-5 C2 0.020 +9U5 plan-5 C9 0.020 +9U5 plan-5 N1 0.020 +9U5 plan-6 C20 0.020 +9U5 plan-6 C23 0.020 +9U5 plan-6 O1 0.020 +9U5 plan-6 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9U5 ring-1 C4 YES +9U5 ring-1 C5 YES +9U5 ring-1 C6 YES +9U5 ring-1 C3 YES +9U5 ring-1 C1 YES +9U5 ring-1 C2 YES +9U5 ring-2 C7 NO +9U5 ring-2 C8 NO +9U5 ring-2 C9 NO +9U5 ring-2 N1 NO +9U5 ring-2 C1 NO +9U5 ring-2 C2 NO +9U5 ring-3 C17 YES +9U5 ring-3 C18 YES +9U5 ring-3 C19 YES +9U5 ring-3 C20 YES +9U5 ring-3 C21 YES +9U5 ring-3 C22 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -9U5 InChI InChI 1.03 InChI=1S/C23H23NO2/c1-16(2)24-14-13-23(3,4)20-15-18(9-12-21(20)24)6-5-17-7-10-19(11-8-17)22(25)26/h7-16H,1-4H3,(H,25,26) -9U5 InChIKey InChI 1.03 HXWVRWZLWIKKOS-UHFFFAOYSA-N -9U5 SMILES_CANONICAL CACTVS 3.385 CC(C)N1C=CC(C)(C)c2cc(ccc12)C#Cc3ccc(cc3)C(O)=O -9U5 SMILES CACTVS 3.385 CC(C)N1C=CC(C)(C)c2cc(ccc12)C#Cc3ccc(cc3)C(O)=O -9U5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC(C)N1C=CC(c2c1ccc(c2)C#Cc3ccc(cc3)C(=O)O)(C)C -9U5 SMILES "OpenEye OEToolkits" 2.0.6 CC(C)N1C=CC(c2c1ccc(c2)C#Cc3ccc(cc3)C(=O)O)(C)C +9U5 InChI InChI 1.03 "InChI=1S/C23H23NO2/c1-16(2)24-14-13-23(3,4)20-15-18(9-12-21(20)24)6-5-17-7-10-19(11-8-17)22(25)26/h7-16H,1-4H3,(H,25,26)" +9U5 InChIKey InChI 1.03 HXWVRWZLWIKKOS-UHFFFAOYSA-N +9U5 SMILES_CANONICAL CACTVS 3.385 "CC(C)N1C=CC(C)(C)c2cc(ccc12)C#Cc3ccc(cc3)C(O)=O" +9U5 SMILES CACTVS 3.385 "CC(C)N1C=CC(C)(C)c2cc(ccc12)C#Cc3ccc(cc3)C(O)=O" +9U5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)N1C=CC(c2c1ccc(c2)C#Cc3ccc(cc3)C(=O)O)(C)C" +9U5 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)N1C=CC(c2c1ccc(c2)C#Cc3ccc(cc3)C(=O)O)(C)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -9U5 acedrg 243 "dictionary generator" -9U5 acedrg_database 11 "data source" -9U5 rdkit 2017.03.2 "Chemoinformatics tool" -9U5 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9U5 acedrg 326 "dictionary generator" +9U5 acedrg_database 12 "data source" +9U5 rdkit 2023.03.3 "Chemoinformatics tool" +9U5 servalcat 0.4.120 'optimization tool' diff --git a/9/9U9.cif b/9/9U9.cif index 08537031f..f36974f4d 100644 --- a/9/9U9.cif +++ b/9/9U9.cif @@ -20,55 +20,55 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9U9 C15 C1 C CH1 0 264.935 48.517 139.325 -9U9 C17 C2 C CH2 0 264.654 50.865 140.663 -9U9 C20 C3 C CSP 0 266.842 52.381 138.954 -9U9 C21 C4 C CH2 0 267.154 49.952 138.708 -9U9 C22 C5 C CH1 0 265.687 49.561 138.517 -9U9 C C6 C C 0 259.259 49.707 145.824 -9U9 CA C7 C CH1 0 260.369 48.717 146.232 -9U9 CB C8 C CH2 0 260.056 47.283 145.766 -9U9 CG C9 C CH2 0 260.156 46.977 144.258 -9U9 CD C10 C CH2 0 261.556 46.756 143.681 -9U9 CE C11 C CH2 0 261.644 46.784 142.153 -9U9 C11 C12 C C 0 263.717 45.979 141.016 -9U9 C14 C13 C CH2 0 265.521 47.695 140.439 -9U9 C16 C14 C CH1 0 264.534 49.979 139.421 -9U9 C18 C15 C CH2 0 264.733 52.401 140.433 -9U9 C19 C16 C CSP 0 265.946 52.708 139.663 -9U9 C23 C17 C CH2 0 267.582 51.358 138.202 -9U9 N N1 N NT3 1 260.560 48.783 147.709 -9U9 NZ N2 N NH1 0 263.021 46.956 141.671 -9U9 OXT O1 O OC -1 259.513 50.484 144.877 -9U9 O O2 O O 0 258.182 49.667 146.464 -9U9 O12 O3 O O 0 263.337 44.823 140.938 -9U9 O13 O4 O O 0 264.904 46.362 140.457 -9U9 H15 H15 H H 0 264.309 47.992 138.769 -9U9 H171 H171 H H 0 265.453 50.594 141.162 -9U9 H172 H172 H H 0 263.879 50.684 141.236 -9U9 H211 H211 H H 0 267.369 49.898 139.663 -9U9 H212 H212 H H 0 267.705 49.283 138.248 -9U9 H22 H22 H H 0 265.459 49.560 137.555 -9U9 HA HA H H 0 261.216 49.006 145.805 -9U9 HB2 HB2 H H 0 260.658 46.672 146.243 -9U9 HB3 HB3 H H 0 259.143 47.069 146.054 -9U9 HG2 HG2 H H 0 259.623 46.171 144.081 -9U9 HG3 HG3 H H 0 259.726 47.712 143.767 -9U9 HD2 HD2 H H 0 262.161 47.442 144.039 -9U9 HD3 HD3 H H 0 261.886 45.886 143.997 -9U9 HE2 HE2 H H 0 261.267 45.954 141.799 -9U9 HE3 HE3 H H 0 261.099 47.524 141.811 -9U9 H141 H141 H H 0 265.400 48.136 141.310 -9U9 H142 H142 H H 0 266.491 47.584 140.301 -9U9 H16 H16 H H 0 263.703 50.196 138.930 -9U9 H181 H181 H H 0 263.945 52.705 139.939 -9U9 H182 H182 H H 0 264.768 52.864 141.295 -9U9 H231 H231 H H 0 267.381 51.444 137.248 -9U9 H232 H232 H H 0 268.543 51.482 138.339 -9U9 H H H H 0 260.770 49.628 147.947 -9U9 H2 H2 H H 0 261.231 48.242 147.975 -9U9 H3 H3 H H 0 259.804 48.549 148.142 -9U9 HZ HZ H H 0 263.397 47.707 141.853 +9U9 C15 C1 C CH1 0 -2.355 1.588 -1.949 +9U9 C17 C2 C CH2 0 -3.484 1.481 -4.413 +9U9 C20 C3 C CSP 0 -5.538 -0.765 -3.593 +9U9 C21 C4 C CH2 0 -3.714 -0.755 -1.970 +9U9 C22 C5 C CH1 0 -3.619 0.763 -1.792 +9U9 C C6 C C 0 6.669 -0.616 3.816 +9U9 CA C7 C CH1 0 5.256 -1.231 3.761 +9U9 CB C8 C CH2 0 4.488 -0.679 2.547 +9U9 CG C9 C CH2 0 3.181 -1.393 2.138 +9U9 CD C10 C CH2 0 1.878 -0.866 2.742 +9U9 CE C11 C CH2 0 1.242 0.342 2.036 +9U9 C11 C12 C C 0 0.193 0.884 -0.155 +9U9 C14 C13 C CH2 0 -1.013 1.007 -2.283 +9U9 C16 C14 C CH1 0 -3.510 1.789 -2.914 +9U9 C18 C15 C CH2 0 -4.852 1.212 -5.105 +9U9 C19 C16 C CSP 0 -5.455 0.034 -4.468 +9U9 C23 C17 C CH2 0 -5.116 -1.339 -2.309 +9U9 N N1 N NT3 1 4.561 -0.981 5.057 +9U9 NZ N2 N NH1 0 0.520 -0.012 0.807 +9U9 OXT O1 O OC -1 6.777 0.554 4.256 +9U9 O O2 O O 0 7.615 -1.330 3.415 +9U9 O12 O3 O O 0 0.498 2.066 -0.134 +9U9 O13 O4 O O 0 -0.520 0.254 -1.127 +9U9 H15 H15 H H 0 -2.290 2.315 -1.282 +9U9 H171 H171 H H 0 -2.915 0.696 -4.558 +9U9 H172 H172 H H 0 -3.056 2.238 -4.868 +9U9 H211 H211 H H 0 -3.097 -1.024 -2.683 +9U9 H212 H212 H H 0 -3.401 -1.175 -1.141 +9U9 H22 H22 H H 0 -4.193 1.054 -1.041 +9U9 HA HA H H 0 5.350 -2.212 3.650 +9U9 HB2 HB2 H H 0 4.283 0.265 2.722 +9U9 HB3 HB3 H H 0 5.092 -0.702 1.773 +9U9 HG2 HG2 H H 0 3.112 -1.352 1.158 +9U9 HG3 HG3 H H 0 3.264 -2.344 2.371 +9U9 HD2 HD2 H H 0 1.227 -1.601 2.745 +9U9 HD3 HD3 H H 0 2.038 -0.629 3.682 +9U9 HE2 HE2 H H 0 0.618 0.774 2.655 +9U9 HE3 HE3 H H 0 1.941 0.994 1.821 +9U9 H141 H141 H H 0 -0.379 1.724 -2.519 +9U9 H142 H142 H H 0 -1.080 0.400 -3.056 +9U9 H16 H16 H H 0 -4.027 2.615 -2.748 +9U9 H181 H181 H H 0 -5.442 1.985 -4.993 +9U9 H182 H182 H H 0 -4.716 1.037 -6.059 +9U9 H231 H231 H H 0 -5.759 -1.096 -1.612 +9U9 H232 H232 H H 0 -5.063 -2.314 -2.386 +9U9 H H H H 0 5.078 -1.272 5.737 +9U9 H2 H2 H H 0 3.781 -1.430 5.103 +9U9 H3 H3 H H 0 4.404 -0.101 5.178 +9U9 HZ HZ H H 0 0.279 -0.845 0.689 loop_ _chem_comp_acedrg.comp_id @@ -204,7 +204,7 @@ _chem_comp_angle.value_angle_esd 9U9 C18 C17 H171 108.877 1.50 9U9 C18 C17 H172 108.877 1.50 9U9 H171 C17 H172 107.928 1.50 -9U9 C23 C20 C19 173.660 3.00 +9U9 C23 C20 C19 180.000 3.00 9U9 C23 C21 C22 112.819 3.00 9U9 C23 C21 H211 108.877 1.50 9U9 C23 C21 H212 108.877 1.50 @@ -271,7 +271,7 @@ _chem_comp_angle.value_angle_esd 9U9 C17 C18 H181 109.504 1.51 9U9 C17 C18 H182 109.504 1.51 9U9 H181 C18 H182 107.784 3.00 -9U9 C20 C19 C18 173.660 3.00 +9U9 C20 C19 C18 180.000 3.00 9U9 C21 C23 C20 112.407 3.00 9U9 C21 C23 H231 109.504 1.51 9U9 C21 C23 H232 109.504 1.51 @@ -299,27 +299,24 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9U9 chi1 N CA CB CG -60.000 10.0 3 -9U9 chi2 CA CB CG CD 180.000 10.0 3 -9U9 chi3 CB CG CD CE 180.000 10.0 3 -9U9 chi4 CG CD CE NZ 180.000 10.0 3 -9U9 sp2_sp2_1 O13 C11 NZ CE 180.000 5.0 2 -9U9 sp2_sp2_2 NZ C11 O13 C14 180.000 5.0 2 -9U9 sp3_sp3_1 O13 C14 C15 C22 180.000 10.0 3 -9U9 sp2_sp3_1 C15 C14 O13 C11 180.000 20.0 3 -9U9 sp3_sp3_2 C22 C15 C16 C17 -60.000 10.0 3 -9U9 sp3_sp3_3 C16 C15 C22 C21 60.000 10.0 3 -9U9 sp3_sp3_4 C22 C16 C17 C18 180.000 10.0 3 -9U9 sp3_sp3_5 C15 C16 C22 C21 -60.000 10.0 3 -9U9 sp3_sp3_6 C16 C17 C18 C19 180.000 10.0 3 -9U9 sp3_sp3_38 C20 C19 C18 C17 180.000 20.0 3 -9U9 other_tor_1 C18 C19 C20 C23 180.000 20.0 1 -9U9 sp3_sp3_26 C19 C20 C23 C21 180.000 20.0 3 -9U9 sp3_sp3_7 C23 C21 C22 C15 180.000 10.0 3 -9U9 sp3_sp3_8 C22 C21 C23 C20 180.000 10.0 3 -9U9 sp3_sp3_9 CB CA N H 180.000 10.0 3 -9U9 sp2_sp3_2 O C CA CB 0.000 20.0 6 -9U9 sp2_sp3_3 C11 NZ CE HE2 0.000 20.0 6 +9U9 chi1 N CA CB CG -60.000 10.0 3 +9U9 chi2 CA CB CG CD 180.000 10.0 3 +9U9 chi3 CB CG CD CE 180.000 10.0 3 +9U9 chi4 CG CD CE NZ 180.000 10.0 3 +9U9 sp2_sp2_1 O13 C11 NZ CE 180.000 5.0 2 +9U9 sp2_sp2_2 NZ C11 O13 C14 180.000 5.0 2 +9U9 sp3_sp3_1 O13 C14 C15 C16 180.000 10.0 3 +9U9 sp2_sp3_1 C15 C14 O13 C11 180.000 20.0 3 +9U9 sp3_sp3_2 C22 C15 C16 C17 -60.000 10.0 3 +9U9 sp3_sp3_3 C14 C15 C22 C21 60.000 10.0 3 +9U9 sp3_sp3_4 C22 C16 C17 C18 180.000 10.0 3 +9U9 sp3_sp3_5 C15 C16 C22 C21 -60.000 10.0 3 +9U9 sp3_sp3_6 C16 C17 C18 C19 180.000 10.0 3 +9U9 sp3_sp3_7 C23 C21 C22 C15 180.000 10.0 3 +9U9 sp3_sp3_8 C22 C21 C23 C20 180.000 10.0 3 +9U9 sp3_sp3_9 CB CA N H 180.000 10.0 3 +9U9 sp2_sp3_2 O C CA CB 0.000 20.0 6 +9U9 sp2_sp3_3 C11 NZ CE HE2 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -329,7 +326,7 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -9U9 chir_1 C15 C14 C22 C16 positive +9U9 chir_1 C15 C14 C22 C16 both 9U9 chir_2 C22 C15 C16 C21 negative 9U9 chir_3 CA N C CB positive 9U9 chir_4 C16 C15 C22 C17 positive @@ -380,7 +377,7 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -9U9 acedrg 290 "dictionary generator" +9U9 acedrg 326 "dictionary generator" 9U9 acedrg_database 12 "data source" -9U9 rdkit 2019.09.1 "Chemoinformatics tool" -9U9 servalcat 0.4.57 'optimization tool' +9U9 rdkit 2023.03.3 "Chemoinformatics tool" +9U9 servalcat 0.4.120 'optimization tool' diff --git a/9/9VG.cif b/9/9VG.cif index d4b7c622c..eadd969d9 100644 --- a/9/9VG.cif +++ b/9/9VG.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,146 +7,209 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -9VG 9VG "methyl (2E)-3-[(1aS,11S,11aS,14Z,18R)-3,18-dihydroxy-4,9-dioxo-4,9,10,11-tetrahydro-11aH-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinolin-11a-yl]but-2-enoate" NON-POLYMER 56 37 . -# +9VG 9VG "methyl (2E)-3-[(1aS,11S,11aS,14Z,18R)-3,18-dihydroxy-4,9-dioxo-4,9,10,11-tetrahydro-11aH-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinolin-11a-yl]but-2-enoate" NON-POLYMER 56 37 . + data_comp_9VG -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9VG CAA C CH3 0 -8.740 5.884 -2.139 -9VG OAU O O2 0 -8.353 5.726 -3.526 -9VG CAW C C 0 -9.098 6.371 -4.427 -9VG OAC O O 0 -9.164 7.585 -4.487 -9VG CAN C C1 0 -9.819 5.425 -5.318 -9VG CAX C C 0 -10.701 5.692 -6.291 -9VG CAB C CH3 0 -11.306 7.064 -6.473 -9VG CBJ C CT 0 -11.201 4.636 -7.241 -9VG OAV O O2 0 -11.222 5.105 -8.614 -9VG CBK C CT 0 -10.356 3.993 -8.285 -9VG CAZ C CR66 0 -10.822 2.672 -8.825 -9VG CAS C CR16 0 -10.005 1.811 -9.573 -9VG CAY C CR6 0 -10.475 0.603 -10.063 -9VG OAF O OH1 0 -9.622 -0.202 -10.784 -9VG CBF C CR66 0 -11.807 0.192 -9.823 -9VG CBB C CR6 0 -12.297 -1.107 -10.369 -9VG OAD O O 0 -11.528 -2.034 -10.614 -9VG CBD C CR66 0 -13.764 -1.247 -10.564 -9VG CAQ C CR16 0 -14.278 -2.169 -11.480 -9VG CAO C CR16 0 -15.646 -2.284 -11.654 -9VG CAP C CR16 0 -16.517 -1.477 -10.920 -9VG CAR C CR16 0 -16.018 -0.557 -10.015 -9VG CBE C CR66 0 -14.638 -0.434 -9.831 -9VG CBC C CR6 0 -14.075 0.547 -8.864 -9VG OAE O O 0 -14.732 0.876 -7.866 -9VG CBG C CR66 0 -12.679 1.032 -9.079 -9VG CBA C CR66 0 -12.196 2.279 -8.589 -9VG NAT N NR6 0 -13.001 3.133 -7.843 -9VG CBI C CH1 0 -12.381 3.823 -6.729 -9VG CAK C CSP 0 -11.881 2.850 -5.722 -9VG CAI C CSP 0 -10.975 2.334 -4.793 -9VG CAM C C1 0 -9.866 1.358 -4.707 -9VG CAL C C1 0 -8.642 1.377 -5.440 -9VG CAH C CSP 0 -8.289 2.407 -6.377 -9VG CAJ C CSP 0 -8.301 3.406 -7.211 -9VG CBH C CH1 0 -8.848 4.300 -8.272 -9VG OAG O OH1 0 -8.135 4.142 -9.503 -9VG H1 H H 0 -9.645 5.556 -2.015 -9VG H2 H H 0 -8.698 6.823 -1.895 -9VG H3 H H 0 -8.132 5.378 -1.577 -9VG H4 H H 0 -9.641 4.514 -5.161 -9VG H5 H H 0 -12.095 7.013 -7.037 -9VG H6 H H 0 -10.654 7.653 -6.886 -9VG H7 H H 0 -11.560 7.423 -5.608 -9VG H8 H H 0 -9.117 2.050 -9.740 -9VG H9 H H 0 -9.320 -0.929 -10.437 -9VG H10 H H 0 -13.695 -2.715 -11.976 -9VG H11 H H 0 -15.990 -2.910 -12.270 -9VG H12 H H 0 -17.449 -1.558 -11.042 -9VG H13 H H 0 -16.608 -0.015 -9.523 -9VG H14 H H 0 -13.834 3.287 -8.060 -9VG H15 H H 0 -13.035 4.426 -6.294 -9VG H16 H H 0 -9.996 0.645 -4.095 -9VG H18 H H 0 -7.979 0.667 -5.309 -9VG H20 H H 0 -8.707 5.239 -7.972 -9VG H21 H H 0 -7.399 4.567 -9.446 +9VG CAA C1 C CH3 0 -8.597 7.233 -2.436 +9VG OAU O1 O O 0 -9.105 6.387 -3.492 +9VG CAW C2 C C 0 -10.165 6.819 -4.208 +9VG OAC O2 O O 0 -10.730 7.873 -4.029 +9VG CAN C3 C C1 0 -10.509 5.799 -5.230 +9VG CAX C4 C C 0 -11.463 5.711 -6.171 +9VG CAB C5 C CH3 0 -12.516 6.801 -6.322 +9VG CBJ C6 C CT 0 -11.566 4.527 -7.128 +9VG OAV O3 O O2 0 -11.932 4.911 -8.480 +9VG CBK C7 C CT 0 -10.727 4.116 -8.333 +9VG CAZ C8 C CR66 0 -11.022 2.835 -9.071 +9VG CAS C9 C CR16 0 -10.347 2.400 -10.229 +9VG CAY C10 C CR6 0 -10.674 1.222 -10.878 +9VG OAF O4 O OH1 0 -9.970 0.855 -11.976 +9VG CBF C11 C CR66 0 -11.732 0.416 -10.420 +9VG CBB C12 C CR6 0 -12.049 -0.843 -11.154 +9VG OAD O5 O O 0 -11.368 -1.200 -12.121 +9VG CBD C13 C CR66 0 -13.220 -1.648 -10.716 +9VG CAQ C14 C CR16 0 -13.593 -2.789 -11.428 +9VG CAO C15 C CR16 0 -14.679 -3.540 -11.026 +9VG CAP C16 C CR16 0 -15.404 -3.168 -9.905 +9VG CAR C17 C CR16 0 -15.044 -2.044 -9.189 +9VG CBE C18 C CR66 0 -13.946 -1.274 -9.581 +9VG CBC C19 C CR6 0 -13.560 -0.058 -8.810 +9VG OAE O6 O O 0 -14.188 0.230 -7.784 +9VG CBG C20 C CR66 0 -12.469 0.811 -9.276 +9VG CBA C21 C CR66 0 -12.104 2.009 -8.593 +9VG NAT N1 N NH1 0 -12.837 2.415 -7.479 +9VG CBI C22 C CH1 0 -12.299 3.339 -6.519 +9VG CAK C23 C CSP 0 -11.323 2.610 -5.690 +9VG CAI C24 C CSP 0 -10.342 2.132 -5.202 +9VG CAM C25 C C1 0 -9.024 1.718 -4.841 +9VG CAL C26 C C1 0 -7.961 2.210 -5.535 +9VG CAH C27 C CSP 0 -8.166 3.138 -6.602 +9VG CAJ C28 C CSP 0 -8.568 3.894 -7.437 +9VG CBH C29 C CH1 0 -9.334 4.761 -8.345 +9VG OAG O7 O OH1 0 -8.635 4.957 -9.578 +9VG H1 H1 H H 0 -8.314 8.083 -2.811 +9VG H2 H2 H H 0 -7.840 6.799 -2.010 +9VG H3 H3 H H 0 -9.296 7.384 -1.778 +9VG H4 H4 H H 0 -9.930 5.054 -5.209 +9VG H5 H5 H H 0 -13.259 6.479 -6.855 +9VG H6 H6 H H 0 -12.123 7.574 -6.755 +9VG H7 H7 H H 0 -12.849 7.057 -5.449 +9VG H8 H8 H H 0 -9.643 2.911 -10.565 +9VG H9 H9 H H 0 -9.346 1.397 -12.184 +9VG H10 H10 H H 0 -13.109 -3.049 -12.190 +9VG H11 H11 H H 0 -14.926 -4.307 -11.513 +9VG H12 H12 H H 0 -16.144 -3.683 -9.632 +9VG H13 H13 H H 0 -15.543 -1.802 -8.431 +9VG H14 H14 H H 0 -13.651 2.131 -7.371 +9VG H15 H15 H H 0 -13.016 3.679 -5.940 +9VG H16 H16 H H 0 -8.883 1.108 -4.128 +9VG H18 H18 H H 0 -7.081 1.936 -5.310 +9VG H20 H20 H H 0 -9.386 5.650 -7.917 +9VG H21 H21 H H 0 -8.156 4.307 -9.776 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9VG CAA C(OC)(H)3 +9VG OAU O(CH3)(CCO) +9VG CAW C(CCH)(OC)(O) +9VG OAC O(CCO) +9VG CAN C(CC[3,6]C)(COO)(H) +9VG CAX C(C[3,6]C[3,6]C[6]O[3])(CH3)(CCH) +9VG CAB C(CC[3,6]C)(H)3 +9VG CBJ C[3,6](C[3,6]C[6,6a]O[3]C)(C[6]N[6]CH)(O[3]C[3,6])(CCC){1|H<1>,2|C<3>} +9VG OAV O[3](C[3,6]C[6,6a]C[3,6]C)(C[3,6]C[3,6]C[6]C){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +9VG CBK C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6]O[3]C)(O[3]C[3,6])(CCHO){1|C<2>,1|N<3>,2|C<3>,2|H<1>} +9VG CAZ C[6,6a](C[6,6a]C[6,6a]N[6])(C[3,6]C[3,6]O[3]C)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|O<2>,3|C<3>} +9VG CAS C[6a](C[6,6a]C[6,6a]C[3,6])(C[6a]C[6,6a]O)(H){1|N<3>,1|O<2>,2|C<3>,2|C<4>} +9VG CAY C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]H)(OH){1|C<4>,1|O<1>,3|C<3>} +9VG OAF O(C[6a]C[6,6a]C[6a])(H) +9VG CBF C[6,6a](C[6,6a]C[6,6a]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]O){1|H<1>,1|N<3>,1|O<1>,3|C<3>} +9VG CBB C[6](C[6,6a]C[6,6a]C[6a])2(O){1|H<1>,1|O<2>,5|C<3>} +9VG OAD O(C[6]C[6,6a]2) +9VG CBD C[6,6a](C[6,6a]C[6a]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>} +9VG CAQ C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(H){1|H<1>,1|O<1>,3|C<3>} +9VG CAO C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +9VG CAP C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +9VG CAR C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(H){1|H<1>,1|O<1>,3|C<3>} +9VG CBE C[6,6a](C[6,6a]C[6a]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>} +9VG CBC C[6](C[6,6a]C[6,6a]C[6a])(C[6,6a]C[6,6a]2)(O){1|H<1>,1|N<3>,5|C<3>} +9VG OAE O(C[6]C[6,6a]2) +9VG CBG C[6,6a](C[6,6a]C[6,6a]N[6])(C[6,6a]C[6a]C[6])(C[6]C[6,6a]O){1|H<1>,1|O<1>,1|O<2>,2|C<4>,3|C<3>} +9VG CBA C[6,6a](C[6,6a]C[3,6]C[6a])(C[6,6a]C[6,6a]C[6])(N[6]C[6]H){1|C<2>,1|O<1>,1|O<2>,2|C<4>,2|H<1>,3|C<3>} +9VG NAT N[6](C[6,6a]C[6,6a]2)(C[6]C[3,6]CH)(H){1|C<4>,1|O<2>,4|C<3>} +9VG CBI C[6](C[3,6]C[3,6]O[3]C)(N[6]C[6,6a]H)(CC)(H){1|C<4>,2|C<3>} +9VG CAK C(C[6]C[3,6]N[6]H)(CC) +9VG CAI C(CC[6])(CCH) +9VG CAM C(CCH)(CC)(H) +9VG CAL C(CCH)(CC)(H) +9VG CAH C(CCH)(CC) +9VG CAJ C(CC[3,6]HO)(CC) +9VG CBH C(C[3,6]C[6,6a]C[3,6]O[3])(CC)(OH)(H) +9VG OAG O(CC[3,6]CH)(H) +9VG H1 H(CHHO) +9VG H2 H(CHHO) +9VG H3 H(CHHO) +9VG H4 H(CCC) +9VG H5 H(CCHH) +9VG H6 H(CCHH) +9VG H7 H(CCHH) +9VG H8 H(C[6a]C[6,6a]C[6a]) +9VG H9 H(OC[6a]) +9VG H10 H(C[6a]C[6,6a]C[6a]) +9VG H11 H(C[6a]C[6a]2) +9VG H12 H(C[6a]C[6a]2) +9VG H13 H(C[6a]C[6,6a]C[6a]) +9VG H14 H(N[6]C[6,6a]C[6]) +9VG H15 H(C[6]C[3,6]N[6]C) +9VG H16 H(CCC) +9VG H18 H(CCC) +9VG H20 H(CC[3,6]CO) +9VG H21 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9VG CBB OAD DOUBLE n 1.227 0.0124 1.227 0.0124 -9VG CAY OAF SINGLE n 1.374 0.0155 1.374 0.0155 -9VG CAQ CAO DOUBLE y 1.380 0.0100 1.380 0.0100 -9VG CBD CAQ SINGLE y 1.393 0.0100 1.393 0.0100 -9VG CBB CBD SINGLE n 1.483 0.0100 1.483 0.0100 -9VG CBF CBB SINGLE n 1.483 0.0122 1.483 0.0122 -9VG CAY CBF DOUBLE y 1.408 0.0113 1.408 0.0113 -9VG CAS CAY SINGLE y 1.382 0.0100 1.382 0.0100 -9VG CAO CAP SINGLE y 1.389 0.0136 1.389 0.0136 -9VG CBD CBE DOUBLE y 1.396 0.0100 1.396 0.0100 -9VG CBF CBG SINGLE y 1.412 0.0126 1.412 0.0126 -9VG CAZ CAS DOUBLE y 1.393 0.0100 1.393 0.0100 -9VG CBH OAG SINGLE n 1.425 0.0122 1.425 0.0122 -9VG CAP CAR DOUBLE y 1.380 0.0100 1.380 0.0100 -9VG CAR CBE SINGLE y 1.393 0.0100 1.393 0.0100 -9VG CBE CBC SINGLE n 1.484 0.0103 1.484 0.0103 -9VG CBC CBG SINGLE n 1.482 0.0124 1.482 0.0124 -9VG CBG CBA DOUBLE y 1.415 0.0113 1.415 0.0113 -9VG CAZ CBA SINGLE y 1.407 0.0200 1.407 0.0200 -9VG CBK CAZ SINGLE n 1.484 0.0102 1.484 0.0102 -9VG CBC OAE DOUBLE n 1.238 0.0100 1.238 0.0100 -9VG CBA NAT SINGLE n 1.380 0.0164 1.380 0.0164 -9VG CBK CBH SINGLE n 1.523 0.0150 1.523 0.0150 -9VG CAJ CBH SINGLE n 1.472 0.0100 1.472 0.0100 -9VG OAV CBK SINGLE n 1.445 0.0133 1.445 0.0133 -9VG CBJ OAV SINGLE n 1.447 0.0120 1.447 0.0120 -9VG CBJ CBK SINGLE n 1.475 0.0120 1.475 0.0120 -9VG CAH CAJ TRIPLE n 1.194 0.0100 1.194 0.0100 -9VG NAT CBI SINGLE n 1.444 0.0135 1.444 0.0135 -9VG CBJ CBI SINGLE n 1.512 0.0192 1.512 0.0192 -9VG CAX CBJ SINGLE n 1.498 0.0108 1.498 0.0108 -9VG CAL CAH SINGLE n 1.426 0.0200 1.426 0.0200 -9VG CBI CAK SINGLE n 1.477 0.0100 1.477 0.0100 -9VG CAX CAB SINGLE n 1.497 0.0172 1.497 0.0172 -9VG CAN CAX DOUBLE n 1.330 0.0121 1.330 0.0121 -9VG CAK CAI TRIPLE n 1.188 0.0200 1.188 0.0200 -9VG CAM CAL DOUBLE n 1.355 0.0200 1.355 0.0200 -9VG CAI CAM SINGLE n 1.423 0.0100 1.423 0.0100 -9VG CAW CAN SINGLE n 1.469 0.0200 1.469 0.0200 -9VG CAW OAC DOUBLE n 1.216 0.0164 1.216 0.0164 -9VG OAU CAW SINGLE n 1.332 0.0160 1.332 0.0160 -9VG CAA OAU SINGLE n 1.447 0.0130 1.447 0.0130 -9VG CAA H1 SINGLE n 1.089 0.0100 0.970 0.0175 -9VG CAA H2 SINGLE n 1.089 0.0100 0.970 0.0175 -9VG CAA H3 SINGLE n 1.089 0.0100 0.970 0.0175 -9VG CAN H4 SINGLE n 1.082 0.0130 0.943 0.0200 -9VG CAB H5 SINGLE n 1.089 0.0100 0.971 0.0140 -9VG CAB H6 SINGLE n 1.089 0.0100 0.971 0.0140 -9VG CAB H7 SINGLE n 1.089 0.0100 0.971 0.0140 -9VG CAS H8 SINGLE n 1.082 0.0130 0.943 0.0181 -9VG OAF H9 SINGLE n 0.966 0.0059 0.861 0.0200 -9VG CAQ H10 SINGLE n 1.082 0.0130 0.941 0.0157 -9VG CAO H11 SINGLE n 1.082 0.0130 0.943 0.0198 -9VG CAP H12 SINGLE n 1.082 0.0130 0.943 0.0198 -9VG CAR H13 SINGLE n 1.082 0.0130 0.941 0.0157 -9VG NAT H14 SINGLE n 1.016 0.0100 0.875 0.0200 -9VG CBI H15 SINGLE n 1.089 0.0100 0.988 0.0200 -9VG CAM H16 SINGLE n 1.082 0.0130 0.949 0.0165 -9VG CAL H18 SINGLE n 1.082 0.0130 0.949 0.0165 -9VG CBH H20 SINGLE n 1.089 0.0100 0.987 0.0104 -9VG OAG H21 SINGLE n 0.970 0.0120 0.848 0.0200 +9VG CBB OAD DOUBLE n 1.232 0.0130 1.232 0.0130 +9VG CAY OAF SINGLE n 1.350 0.0100 1.350 0.0100 +9VG CAQ CAO DOUBLE y 1.381 0.0100 1.381 0.0100 +9VG CBD CAQ SINGLE y 1.393 0.0100 1.393 0.0100 +9VG CBB CBD SINGLE n 1.482 0.0100 1.482 0.0100 +9VG CBF CBB SINGLE n 1.475 0.0174 1.475 0.0174 +9VG CAY CBF DOUBLE y 1.406 0.0100 1.406 0.0100 +9VG CAS CAY SINGLE y 1.382 0.0100 1.382 0.0100 +9VG CAO CAP SINGLE y 1.390 0.0153 1.390 0.0153 +9VG CBD CBE DOUBLE y 1.397 0.0100 1.397 0.0100 +9VG CBF CBG SINGLE y 1.414 0.0137 1.414 0.0137 +9VG CAZ CAS DOUBLE y 1.394 0.0155 1.394 0.0155 +9VG CBH OAG SINGLE n 1.427 0.0104 1.427 0.0104 +9VG CAP CAR DOUBLE y 1.381 0.0100 1.381 0.0100 +9VG CAR CBE SINGLE y 1.393 0.0100 1.393 0.0100 +9VG CBE CBC SINGLE n 1.484 0.0100 1.484 0.0100 +9VG CBC CBG SINGLE n 1.460 0.0112 1.460 0.0112 +9VG CBG CBA DOUBLE y 1.415 0.0123 1.415 0.0123 +9VG CAZ CBA SINGLE y 1.407 0.0194 1.407 0.0194 +9VG CBK CAZ SINGLE n 1.487 0.0100 1.487 0.0100 +9VG CBC OAE DOUBLE n 1.235 0.0100 1.235 0.0100 +9VG CBA NAT SINGLE n 1.380 0.0168 1.380 0.0168 +9VG CBK CBH SINGLE n 1.518 0.0108 1.518 0.0108 +9VG CAJ CBH SINGLE n 1.468 0.0100 1.468 0.0100 +9VG OAV CBK SINGLE n 1.452 0.0159 1.452 0.0159 +9VG CBJ OAV SINGLE n 1.447 0.0132 1.447 0.0132 +9VG CBJ CBK SINGLE n 1.486 0.0200 1.486 0.0200 +9VG CAH CAJ TRIPLE n 1.195 0.0100 1.195 0.0100 +9VG NAT CBI SINGLE n 1.443 0.0170 1.443 0.0170 +9VG CBJ CBI SINGLE n 1.516 0.0168 1.516 0.0168 +9VG CAX CBJ SINGLE n 1.497 0.0135 1.497 0.0135 +9VG CAL CAH SINGLE n 1.426 0.0100 1.426 0.0100 +9VG CBI CAK SINGLE n 1.472 0.0100 1.472 0.0100 +9VG CAX CAB SINGLE n 1.497 0.0185 1.497 0.0185 +9VG CAN CAX DOUBLE n 1.331 0.0100 1.331 0.0100 +9VG CAK CAI TRIPLE n 1.195 0.0100 1.195 0.0100 +9VG CAM CAL DOUBLE n 1.344 0.0200 1.344 0.0200 +9VG CAI CAM SINGLE n 1.426 0.0100 1.426 0.0100 +9VG CAW CAN SINGLE n 1.468 0.0163 1.468 0.0163 +9VG CAW OAC DOUBLE n 1.205 0.0123 1.205 0.0123 +9VG OAU CAW SINGLE n 1.335 0.0161 1.335 0.0161 +9VG CAA OAU SINGLE n 1.443 0.0100 1.443 0.0100 +9VG CAA H1 SINGLE n 1.092 0.0100 0.971 0.0163 +9VG CAA H2 SINGLE n 1.092 0.0100 0.971 0.0163 +9VG CAA H3 SINGLE n 1.092 0.0100 0.971 0.0163 +9VG CAN H4 SINGLE n 1.085 0.0150 0.943 0.0200 +9VG CAB H5 SINGLE n 1.092 0.0100 0.969 0.0191 +9VG CAB H6 SINGLE n 1.092 0.0100 0.969 0.0191 +9VG CAB H7 SINGLE n 1.092 0.0100 0.969 0.0191 +9VG CAS H8 SINGLE n 1.085 0.0150 0.945 0.0189 +9VG OAF H9 SINGLE n 0.966 0.0059 0.851 0.0200 +9VG CAQ H10 SINGLE n 1.085 0.0150 0.940 0.0159 +9VG CAO H11 SINGLE n 1.085 0.0150 0.942 0.0190 +9VG CAP H12 SINGLE n 1.085 0.0150 0.942 0.0190 +9VG CAR H13 SINGLE n 1.085 0.0150 0.940 0.0159 +9VG NAT H14 SINGLE n 1.013 0.0120 0.871 0.0200 +9VG CBI H15 SINGLE n 1.092 0.0100 0.982 0.0140 +9VG CAM H16 SINGLE n 1.085 0.0150 0.949 0.0200 +9VG CAL H18 SINGLE n 1.085 0.0150 0.949 0.0200 +9VG CBH H20 SINGLE n 1.092 0.0100 0.990 0.0143 +9VG OAG H21 SINGLE n 0.972 0.0180 0.832 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -155,110 +217,111 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9VG OAU CAA H1 109.367 1.50 -9VG OAU CAA H2 109.367 1.50 -9VG OAU CAA H3 109.367 1.50 -9VG H1 CAA H2 109.532 1.53 -9VG H1 CAA H3 109.532 1.53 -9VG H2 CAA H3 109.532 1.53 -9VG CAW OAU CAA 115.950 1.50 -9VG CAN CAW OAC 123.743 3.00 -9VG CAN CAW OAU 112.293 1.50 -9VG OAC CAW OAU 123.964 1.53 -9VG CAX CAN CAW 127.214 1.50 -9VG CAX CAN H4 116.045 1.55 -9VG CAW CAN H4 116.741 2.39 -9VG CBJ CAX CAB 115.868 1.90 -9VG CBJ CAX CAN 122.621 3.00 -9VG CAB CAX CAN 121.511 2.47 -9VG CAX CAB H5 109.584 1.50 -9VG CAX CAB H6 109.584 1.50 -9VG CAX CAB H7 109.584 1.50 -9VG H5 CAB H6 109.387 1.50 -9VG H5 CAB H7 109.387 1.50 -9VG H6 CAB H7 109.387 1.50 -9VG OAV CBJ CBK 59.525 1.50 -9VG OAV CBJ CBI 115.323 1.82 -9VG OAV CBJ CAX 115.167 2.61 -9VG CBK CBJ CBI 119.493 2.89 -9VG CBK CBJ CAX 118.623 1.91 -9VG CBI CBJ CAX 115.541 2.76 -9VG CBK OAV CBJ 60.944 1.50 -9VG CAZ CBK CBH 115.404 1.85 -9VG CAZ CBK OAV 116.490 1.58 -9VG CAZ CBK CBJ 117.449 2.07 -9VG CBH CBK OAV 114.393 1.66 -9VG CBH CBK CBJ 119.984 1.83 -9VG OAV CBK CBJ 59.525 1.50 -9VG CAS CAZ CBA 119.506 1.50 -9VG CAS CAZ CBK 120.835 1.76 -9VG CBA CAZ CBK 119.659 1.50 -9VG CAY CAS CAZ 120.561 1.50 -9VG CAY CAS H8 120.203 1.50 -9VG CAZ CAS H8 119.236 1.50 -9VG OAF CAY CBF 118.500 2.42 -9VG OAF CAY CAS 121.380 3.00 -9VG CBF CAY CAS 120.120 1.50 -9VG CAY OAF H9 120.000 3.00 -9VG CBB CBF CAY 118.625 1.50 -9VG CBB CBF CBG 121.445 1.50 -9VG CAY CBF CBG 119.930 1.64 -9VG OAD CBB CBD 120.690 1.50 -9VG OAD CBB CBF 120.780 1.50 -9VG CBD CBB CBF 118.530 1.50 -9VG CAQ CBD CBB 119.472 1.50 -9VG CAQ CBD CBE 119.591 1.50 -9VG CBB CBD CBE 120.937 1.50 -9VG CAO CAQ CBD 120.221 1.50 -9VG CAO CAQ H10 119.965 1.50 -9VG CBD CAQ H10 119.814 1.50 -9VG CAQ CAO CAP 120.187 1.50 -9VG CAQ CAO H11 119.869 1.50 -9VG CAP CAO H11 119.943 1.50 -9VG CAO CAP CAR 120.187 1.50 -9VG CAO CAP H12 119.943 1.50 -9VG CAR CAP H12 119.869 1.50 -9VG CAP CAR CBE 120.221 1.50 -9VG CAP CAR H13 119.965 1.50 -9VG CBE CAR H13 119.814 1.50 -9VG CBD CBE CAR 119.591 1.50 -9VG CBD CBE CBC 120.462 1.50 -9VG CAR CBE CBC 119.947 1.50 -9VG CBE CBC CBG 119.615 1.50 -9VG CBE CBC OAE 119.753 1.50 -9VG CBG CBC OAE 120.633 1.50 -9VG CBF CBG CBC 119.012 1.61 -9VG CBF CBG CBA 119.799 1.50 -9VG CBC CBG CBA 121.189 1.50 -9VG CBG CBA CAZ 120.084 1.50 -9VG CBG CBA NAT 120.431 1.72 -9VG CAZ CBA NAT 119.485 1.50 -9VG CBA NAT CBI 119.824 3.00 -9VG CBA NAT H14 120.622 1.74 -9VG CBI NAT H14 119.554 2.75 -9VG NAT CBI CBJ 109.471 3.00 -9VG NAT CBI CAK 110.476 1.50 -9VG NAT CBI H15 109.078 1.50 -9VG CBJ CBI CAK 109.471 3.00 -9VG CBJ CBI H15 108.600 1.50 -9VG CAK CBI H15 107.865 1.50 -9VG CBI CAK CAI 176.950 1.93 -9VG CAK CAI CAM 180.000 3.00 -9VG CAL CAM CAI 121.532 2.85 -9VG CAL CAM H16 120.212 1.60 -9VG CAI CAM H16 118.256 1.50 -9VG CAH CAL CAM 121.955 1.96 -9VG CAH CAL H18 119.093 1.79 -9VG CAM CAL H18 118.952 1.60 -9VG CAJ CAH CAL 173.864 2.06 -9VG CBH CAJ CAH 180.000 3.00 -9VG OAG CBH CBK 110.254 2.96 -9VG OAG CBH CAJ 109.931 1.50 -9VG OAG CBH H20 108.816 1.50 -9VG CBK CBH CAJ 109.471 3.00 -9VG CBK CBH H20 109.514 1.50 -9VG CAJ CBH H20 108.669 1.50 -9VG CBH OAG H21 109.233 2.58 +9VG OAU CAA H1 109.391 1.50 +9VG OAU CAA H2 109.391 1.50 +9VG OAU CAA H3 109.391 1.50 +9VG H1 CAA H2 109.526 2.98 +9VG H1 CAA H3 109.526 2.98 +9VG H2 CAA H3 109.526 2.98 +9VG CAW OAU CAA 115.955 1.50 +9VG CAN CAW OAC 123.888 3.00 +9VG CAN CAW OAU 112.203 3.00 +9VG OAC CAW OAU 123.908 1.50 +9VG CAX CAN CAW 126.639 2.43 +9VG CAX CAN H4 116.494 3.00 +9VG CAW CAN H4 116.867 3.00 +9VG CBJ CAX CAB 116.987 1.50 +9VG CBJ CAX CAN 122.662 3.00 +9VG CAB CAX CAN 120.351 3.00 +9VG CAX CAB H5 109.612 1.50 +9VG CAX CAB H6 109.612 1.50 +9VG CAX CAB H7 109.612 1.50 +9VG H5 CAB H6 109.357 2.65 +9VG H5 CAB H7 109.357 2.65 +9VG H6 CAB H7 109.357 2.65 +9VG OAV CBJ CBK 59.537 1.50 +9VG OAV CBJ CBI 112.813 1.50 +9VG OAV CBJ CAX 114.647 1.50 +9VG CBK CBJ CBI 119.513 3.00 +9VG CBK CBJ CAX 118.514 3.00 +9VG CBI CBJ CAX 115.513 3.00 +9VG CBK OAV CBJ 60.927 1.50 +9VG CAZ CBK CBH 114.626 3.00 +9VG CAZ CBK OAV 116.825 3.00 +9VG CAZ CBK CBJ 117.740 3.00 +9VG CBH CBK OAV 114.285 2.55 +9VG CBH CBK CBJ 120.052 3.00 +9VG OAV CBK CBJ 59.537 1.50 +9VG CAS CAZ CBA 119.633 1.78 +9VG CAS CAZ CBK 121.005 3.00 +9VG CBA CAZ CBK 119.362 2.42 +9VG CAY CAS CAZ 120.680 1.50 +9VG CAY CAS H8 119.924 1.50 +9VG CAZ CAS H8 119.396 1.50 +9VG OAF CAY CBF 121.298 1.85 +9VG OAF CAY CAS 118.851 3.00 +9VG CBF CAY CAS 119.851 2.80 +9VG CAY OAF H9 107.838 3.00 +9VG CBB CBF CAY 118.419 1.67 +9VG CBB CBF CBG 121.334 1.50 +9VG CAY CBF CBG 120.247 3.00 +9VG OAD CBB CBD 120.586 1.50 +9VG OAD CBB CBF 120.715 1.50 +9VG CBD CBB CBF 118.699 1.50 +9VG CAQ CBD CBB 119.421 1.50 +9VG CAQ CBD CBE 119.635 1.50 +9VG CBB CBD CBE 120.943 1.50 +9VG CAO CAQ CBD 120.192 1.50 +9VG CAO CAQ H10 119.905 1.50 +9VG CBD CAQ H10 119.903 1.50 +9VG CAQ CAO CAP 120.182 1.50 +9VG CAQ CAO H11 119.883 1.50 +9VG CAP CAO H11 119.924 1.50 +9VG CAO CAP CAR 120.182 1.50 +9VG CAO CAP H12 119.924 1.50 +9VG CAR CAP H12 119.883 1.50 +9VG CAP CAR CBE 120.192 1.50 +9VG CAP CAR H13 119.905 1.50 +9VG CBE CAR H13 119.903 1.50 +9VG CBD CBE CAR 119.635 1.50 +9VG CBD CBE CBC 120.492 1.50 +9VG CAR CBE CBC 119.873 1.50 +9VG CBE CBC CBG 119.575 1.50 +9VG CBE CBC OAE 119.554 1.50 +9VG CBG CBC OAE 120.871 1.50 +9VG CBF CBG CBC 118.956 2.19 +9VG CBF CBG CBA 119.363 1.50 +9VG CBC CBG CBA 121.681 1.50 +9VG CBG CBA CAZ 120.226 1.50 +9VG CBG CBA NAT 120.059 1.58 +9VG CAZ CBA NAT 119.716 1.62 +9VG CBA NAT CBI 120.360 3.00 +9VG CBA NAT H14 119.701 3.00 +9VG CBI NAT H14 119.939 1.70 +9VG NAT CBI CBJ 111.502 3.00 +9VG NAT CBI CAK 110.127 2.66 +9VG NAT CBI H15 109.106 1.50 +9VG CBJ CBI CAK 108.171 1.50 +9VG CBJ CBI H15 107.204 1.50 +9VG CAK CBI H15 107.869 1.50 +9VG CBI CAK CAI 180.000 3.00 +9VG CAK CAI CAM 180.000 3.00 +9VG CAL CAM CAI 121.292 3.00 +9VG CAL CAM H16 119.334 1.92 +9VG CAI CAM H16 119.374 3.00 +9VG CAH CAL CAM 121.762 3.00 +9VG CAH CAL H18 119.011 2.06 +9VG CAM CAL H18 119.227 1.92 +9VG CAJ CAH CAL 180.000 3.00 +9VG CBH CAJ CAH 180.000 3.00 +9VG OAG CBH CBK 110.795 3.00 +9VG OAG CBH CAJ 109.549 2.43 +9VG OAG CBH H20 108.754 1.61 +9VG CBK CBH CAJ 109.937 3.00 +9VG CBK CBH H20 109.560 1.87 +9VG CAJ CBH H20 108.741 2.00 +9VG CBH OAG H21 109.042 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -269,43 +332,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9VG sp3_sp3_38 H1 CAA OAU CAW -60.000 10.0 3 -9VG const_21 CAY CAS CAZ CBA 0.000 10.0 2 -9VG const_42 CAS CAZ CBA NAT 180.000 10.0 2 -9VG const_26 CAZ CAS CAY OAF 180.000 10.0 2 -9VG sp3_sp3_17 CAJ CBH OAG H21 60.000 10.0 3 -9VG const_32 OAF CAY CBF CBB 0.000 10.0 2 -9VG sp2_sp2_9 CBF CBB CBD CBE 0.000 5.0 2 -9VG const_33 CBB CBF CBG CBC 0.000 10.0 2 -9VG const_45 CAQ CBD CBE CAR 0.000 10.0 2 -9VG const_sp2_sp2_2 CAO CAQ CBD CBB 180.000 5.0 2 -9VG const_46 CAQ CBD CBE CBC 180.000 10.0 2 -9VG const_sp2_sp2_5 CAP CAO CAQ CBD 0.000 5.0 2 -9VG const_sp2_sp2_9 CAQ CAO CAP CAR 0.000 5.0 2 -9VG sp3_sp3_38 H1 CAA OAU CAW -60.000 10.0 3 -9VG const_13 CAO CAP CAR CBE 0.000 10.0 2 -9VG const_17 CAP CAR CBE CBD 0.000 10.0 2 -9VG sp2_sp2_16 OAE CBC CBE CAR 0.000 5.0 2 -9VG sp2_sp2_20 OAE CBC CBG CBA 0.000 5.0 2 -9VG const_37 CAZ CBA CBG CBF 0.000 10.0 2 -9VG sp2_sp2_4 CBG CBA NAT H14 0.000 5.0 2 -9VG sp2_sp3_9 CBA NAT CBI H15 -120.000 10.0 6 -9VG sp2_sp2_29 H18 CAL CAM CAI 0.000 5.0 2 -9VG sp2_sp2_35 CAN CAW OAU CAA 180.000 5.0 2 -9VG sp2_sp2_32 CAX CAN CAW OAC 0.000 5.0 2 -9VG sp2_sp2_30 H18 CAL CAM H16 180.000 5.0 2 -9VG sp2_sp3_20 CBJ CAX CAB H6 120.000 10.0 6 -9VG sp3_sp3_30 NAT CBI CBJ CAX 60.000 10.0 3 -9VG sp3_sp3_20 OAG CBH CBK OAV -60.000 10.0 3 -9VG other_tor_4 CAM CAI CAK CBI 180.000 10.0 1 -9VG sp2_sp2_23 CAW CAN CAX CBJ 180.000 5.0 2 -9VG sp2_sp3_16 CAN CAX CBJ OAV 180.000 10.0 6 -9VG sp3_sp3_36 H15 CBI CBJ CAX 180.000 10.0 3 -9VG sp3_sp3_14 CBH CBK OAV CBJ 180.000 10.0 3 -9VG sp3_sp3_9 CAX CBJ CBK OAV 60.000 10.0 3 -9VG sp2_sp2_22 CAS CAY OAF H9 0.000 5.0 2 -9VG sp2_sp3_6 CAS CAZ CBK OAV 60.000 10.0 6 -9VG sp3_sp3_22 CAJ CBH CBK CAZ 60.000 10.0 3 +9VG sp2_sp3_1 H1 CAA OAU CAW -60.000 20.0 3 +9VG const_0 CAY CAS CAZ CBA 0.000 0.0 1 +9VG const_1 CAS CAZ CBA CBG 0.000 0.0 1 +9VG const_2 CAZ CAS CAY OAF 180.000 0.0 1 +9VG sp2_sp2_1 CBF CAY OAF H9 180.000 5.0 2 +9VG const_3 OAF CAY CBF CBB 0.000 0.0 1 +9VG sp2_sp2_2 OAD CBB CBF CAY 0.000 5.0 1 +9VG const_4 CBB CBF CBG CBC 0.000 0.0 1 +9VG sp2_sp2_3 OAD CBB CBD CAQ 0.000 5.0 1 +9VG const_5 CAO CAQ CBD CBB 180.000 0.0 1 +9VG const_6 CAQ CBD CBE CAR 0.000 0.0 1 +9VG const_7 CAP CAO CAQ CBD 0.000 0.0 1 +9VG const_8 CAQ CAO CAP CAR 0.000 0.0 1 +9VG sp2_sp2_4 CAN CAW OAU CAA 180.000 5.0 2 +9VG const_9 CAO CAP CAR CBE 0.000 0.0 1 +9VG const_10 CAP CAR CBE CBD 0.000 0.0 1 +9VG sp2_sp2_5 OAE CBC CBE CBD 180.000 5.0 1 +9VG sp2_sp2_6 OAE CBC CBG CBF 180.000 5.0 1 +9VG const_11 CAZ CBA CBG CBF 0.000 0.0 1 +9VG sp2_sp2_7 CBG CBA NAT CBI 180.000 5.0 1 +9VG sp2_sp3_2 CBA NAT CBI CAK 120.000 20.0 6 +9VG sp2_sp2_8 CAX CAN CAW OAC 0.000 5.0 2 +9VG sp2_sp2_9 CAH CAL CAM CAI 180.000 5.0 2 +9VG sp3_sp3_1 CAJ CBH OAG H21 60.000 10.0 3 +9VG sp2_sp2_10 CAW CAN CAX CAB 0.000 5.0 2 +9VG sp2_sp3_3 CAN CAX CAB H5 180.000 20.0 6 +9VG sp2_sp3_4 CAB CAX CBJ OAV 0.000 20.0 6 +9VG sp3_sp3_2 CAK CBI CBJ CAX -60.000 10.0 3 +9VG sp3_sp3_3 CAX CBJ OAV CBK 180.000 10.0 3 +9VG sp3_sp3_4 CAX CBJ CBK CBH -60.000 10.0 3 +9VG sp3_sp3_5 CBH CBK OAV CBJ 180.000 10.0 3 +9VG sp2_sp3_5 CAS CAZ CBK CBH -60.000 20.0 6 +9VG sp3_sp3_6 OAG CBH CBK CAZ 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -314,90 +374,126 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -9VG chir_1 CBJ OAV CBK CBI positive -9VG chir_2 CBK OAV CBJ CBH positive -9VG chir_3 CBI NAT CBJ CAK positive -9VG chir_4 CBH OAG CBK CAJ negative +9VG chir_1 CBJ OAV CBK CBI positive +9VG chir_2 CBK OAV CBJ CBH positive +9VG chir_3 CBI NAT CBJ CAK positive +9VG chir_4 CBH OAG CBK CAJ negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -9VG plan-1 CAS 0.020 -9VG plan-1 CAY 0.020 -9VG plan-1 CAZ 0.020 -9VG plan-1 CBA 0.020 -9VG plan-1 CBB 0.020 -9VG plan-1 CBC 0.020 -9VG plan-1 CBF 0.020 -9VG plan-1 CBG 0.020 -9VG plan-1 CBK 0.020 -9VG plan-1 H8 0.020 -9VG plan-1 NAT 0.020 -9VG plan-1 OAF 0.020 -9VG plan-2 CAO 0.020 -9VG plan-2 CAP 0.020 -9VG plan-2 CAQ 0.020 -9VG plan-2 CAR 0.020 -9VG plan-2 CBB 0.020 -9VG plan-2 CBC 0.020 -9VG plan-2 CBD 0.020 -9VG plan-2 CBE 0.020 -9VG plan-2 H10 0.020 -9VG plan-2 H11 0.020 -9VG plan-2 H12 0.020 -9VG plan-2 H13 0.020 -9VG plan-3 CAN 0.020 -9VG plan-3 CAW 0.020 -9VG plan-3 OAC 0.020 -9VG plan-3 OAU 0.020 -9VG plan-4 CAN 0.020 -9VG plan-4 CAW 0.020 -9VG plan-4 CAX 0.020 -9VG plan-4 H4 0.020 -9VG plan-5 CAB 0.020 -9VG plan-5 CAN 0.020 -9VG plan-5 CAX 0.020 -9VG plan-5 CBJ 0.020 -9VG plan-6 CBB 0.020 -9VG plan-6 CBD 0.020 -9VG plan-6 CBF 0.020 -9VG plan-6 OAD 0.020 -9VG plan-7 CBC 0.020 -9VG plan-7 CBE 0.020 -9VG plan-7 CBG 0.020 -9VG plan-7 OAE 0.020 -9VG plan-8 CBA 0.020 -9VG plan-8 CBI 0.020 -9VG plan-8 H14 0.020 -9VG plan-8 NAT 0.020 -9VG plan-9 CAI 0.020 -9VG plan-9 CAL 0.020 -9VG plan-9 CAM 0.020 -9VG plan-9 H16 0.020 -9VG plan-10 CAH 0.020 -9VG plan-10 CAL 0.020 -9VG plan-10 CAM 0.020 -9VG plan-10 H18 0.020 +9VG plan-1 CAS 0.020 +9VG plan-1 CAY 0.020 +9VG plan-1 CAZ 0.020 +9VG plan-1 CBA 0.020 +9VG plan-1 CBB 0.020 +9VG plan-1 CBC 0.020 +9VG plan-1 CBF 0.020 +9VG plan-1 CBG 0.020 +9VG plan-1 CBK 0.020 +9VG plan-1 H8 0.020 +9VG plan-1 NAT 0.020 +9VG plan-1 OAF 0.020 +9VG plan-2 CAO 0.020 +9VG plan-2 CAP 0.020 +9VG plan-2 CAQ 0.020 +9VG plan-2 CAR 0.020 +9VG plan-2 CBB 0.020 +9VG plan-2 CBC 0.020 +9VG plan-2 CBD 0.020 +9VG plan-2 CBE 0.020 +9VG plan-2 H10 0.020 +9VG plan-2 H11 0.020 +9VG plan-2 H12 0.020 +9VG plan-2 H13 0.020 +9VG plan-3 CAN 0.020 +9VG plan-3 CAW 0.020 +9VG plan-3 OAC 0.020 +9VG plan-3 OAU 0.020 +9VG plan-4 CAN 0.020 +9VG plan-4 CAW 0.020 +9VG plan-4 CAX 0.020 +9VG plan-4 H4 0.020 +9VG plan-5 CAB 0.020 +9VG plan-5 CAN 0.020 +9VG plan-5 CAX 0.020 +9VG plan-5 CBJ 0.020 +9VG plan-6 CBB 0.020 +9VG plan-6 CBD 0.020 +9VG plan-6 CBF 0.020 +9VG plan-6 OAD 0.020 +9VG plan-7 CBC 0.020 +9VG plan-7 CBE 0.020 +9VG plan-7 CBG 0.020 +9VG plan-7 OAE 0.020 +9VG plan-8 CBA 0.020 +9VG plan-8 CBI 0.020 +9VG plan-8 H14 0.020 +9VG plan-8 NAT 0.020 +9VG plan-9 CAI 0.020 +9VG plan-9 CAL 0.020 +9VG plan-9 CAM 0.020 +9VG plan-9 H16 0.020 +9VG plan-10 CAH 0.020 +9VG plan-10 CAL 0.020 +9VG plan-10 CAM 0.020 +9VG plan-10 H18 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9VG ring-1 CAZ YES +9VG ring-1 CAS YES +9VG ring-1 CAY YES +9VG ring-1 CBF YES +9VG ring-1 CBG YES +9VG ring-1 CBA YES +9VG ring-2 CBJ NO +9VG ring-2 CBK NO +9VG ring-2 CAZ NO +9VG ring-2 CBA NO +9VG ring-2 NAT NO +9VG ring-2 CBI NO +9VG ring-3 CBF NO +9VG ring-3 CBB NO +9VG ring-3 CBD NO +9VG ring-3 CBE NO +9VG ring-3 CBC NO +9VG ring-3 CBG NO +9VG ring-4 CBD YES +9VG ring-4 CAQ YES +9VG ring-4 CAO YES +9VG ring-4 CAP YES +9VG ring-4 CAR YES +9VG ring-4 CBE YES +9VG ring-5 CBJ NO +9VG ring-5 OAV NO +9VG ring-5 CBK NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -9VG SMILES ACDLabs 12.01 COC(=O)[C@H]=C(C)C21C3Nc6c(C1(O2)C(C#CC=CC#C3)O)cc(c4c6C(c5c(C4=O)cccc5)=O)O -9VG InChI InChI 1.03 InChI=1S/C29H19NO7/c1-15(13-22(33)36-2)28-20-11-5-3-4-6-12-21(32)29(28,37-28)18-14-19(31)23-24(25(18)30-20)27(35)17-10-8-7-9-16(17)26(23)34/h3-4,7-10,13-14,20-21,30-32H,1-2H3/b4-3-,15-13+/t20-,21+,28-,29-/m0/s1 -9VG InChIKey InChI 1.03 VNWTWPJYWHYMNF-PUHZCEAISA-N -9VG SMILES_CANONICAL CACTVS 3.385 COC(=O)\C=C(/C)[C@@]12O[C@@]13[C@H](O)C#C\C=C/C#C[C@@H]2Nc4c3cc(O)c5C(=O)c6ccccc6C(=O)c45 -9VG SMILES CACTVS 3.385 COC(=O)C=C(C)[C]12O[C]13[CH](O)C#CC=CC#C[CH]2Nc4c3cc(O)c5C(=O)c6ccccc6C(=O)c45 -9VG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C/C(=C\C(=O)OC)/[C@]12[C@@H]3C#C/C=C\C#C[C@H]([C@@]1(O2)c4cc(c5c(c4N3)C(=O)c6ccccc6C5=O)O)O -9VG SMILES "OpenEye OEToolkits" 2.0.6 CC(=CC(=O)OC)C12C3C#CC=CC#CC(C1(O2)c4cc(c5c(c4N3)C(=O)c6ccccc6C5=O)O)O +9VG SMILES ACDLabs 12.01 "COC(=O)[C@H]=C(C)C21C3Nc6c(C1(O2)C(C#CC=CC#C3)O)cc(c4c6C(c5c(C4=O)cccc5)=O)O" +9VG InChI InChI 1.03 "InChI=1S/C29H19NO7/c1-15(13-22(33)36-2)28-20-11-5-3-4-6-12-21(32)29(28,37-28)18-14-19(31)23-24(25(18)30-20)27(35)17-10-8-7-9-16(17)26(23)34/h3-4,7-10,13-14,20-21,30-32H,1-2H3/b4-3-,15-13+/t20-,21+,28-,29-/m0/s1" +9VG InChIKey InChI 1.03 VNWTWPJYWHYMNF-PUHZCEAISA-N +9VG SMILES_CANONICAL CACTVS 3.385 "COC(=O)\C=C(/C)[C@@]12O[C@@]13[C@H](O)C#C\C=C/C#C[C@@H]2Nc4c3cc(O)c5C(=O)c6ccccc6C(=O)c45" +9VG SMILES CACTVS 3.385 "COC(=O)C=C(C)[C]12O[C]13[CH](O)C#CC=CC#C[CH]2Nc4c3cc(O)c5C(=O)c6ccccc6C(=O)c45" +9VG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C/C(=C\C(=O)OC)/[C@]12[C@@H]3C#C/C=C\C#C[C@H]([C@@]1(O2)c4cc(c5c(c4N3)C(=O)c6ccccc6C5=O)O)O" +9VG SMILES "OpenEye OEToolkits" 2.0.6 "CC(=CC(=O)OC)C12C3C#CC=CC#CC(C1(O2)c4cc(c5c(c4N3)C(=O)c6ccccc6C5=O)O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -9VG acedrg 243 "dictionary generator" -9VG acedrg_database 11 "data source" -9VG rdkit 2017.03.2 "Chemoinformatics tool" -9VG refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9VG acedrg 326 "dictionary generator" +9VG acedrg_database 12 "data source" +9VG rdkit 2023.03.3 "Chemoinformatics tool" +9VG servalcat 0.4.120 'optimization tool' diff --git a/9/9VS.cif b/9/9VS.cif index 02be13c33..fa2847c8a 100644 --- a/9/9VS.cif +++ b/9/9VS.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,217 +7,315 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -9VS 9VS cis-4-[(2-[(4-{[4-(1,3-dioxolan-2-yl)pyridin-2-yl]ethynyl}phenyl)amino]-5-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}pyrimidin-4-yl)amino]cyclohexan-1-ol NON-POLYMER 91 48 . -# +9VS 9VS "cis-4-[(2-[(4-{[4-(1,3-dioxolan-2-yl)pyridin-2-yl]ethynyl}phenyl)amino]-5-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}pyrimidin-4-yl)amino]cyclohexan-1-ol" NON-POLYMER 91 48 . + data_comp_9VS -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9VS O01 O OH1 0 -13.324 40.221 -17.731 -9VS C02 C CH1 0 -13.895 41.332 -17.031 -9VS C03 C CH2 0 -14.115 40.977 -15.577 -9VS C04 C CH2 0 -15.284 41.757 -14.956 -9VS C05 C CH2 0 -15.162 41.782 -17.722 -9VS C06 C CH2 0 -15.764 43.031 -17.060 -9VS C07 C CH1 0 -15.432 43.132 -15.581 -9VS N08 N NH1 0 -16.450 43.928 -14.897 -9VS C09 C CR6 0 -16.241 45.142 -14.322 -9VS C10 C CR6 0 -17.030 45.650 -13.230 -9VS C11 C CR6 0 -18.151 44.879 -12.626 -9VS C12 C CR16 0 -17.937 43.627 -12.050 -9VS C13 C CR16 0 -18.982 42.905 -11.491 -9VS C14 C CR6 0 -20.278 43.416 -11.485 -9VS C15 C CH2 0 -21.419 42.628 -10.887 -9VS N16 N NT 0 -22.386 42.163 -11.890 -9VS C17 C CH2 0 -23.665 41.790 -11.276 -9VS C18 C CH2 0 -24.612 41.188 -12.291 -9VS N19 N NT 0 -24.103 41.345 -13.651 -9VS C20 C CH3 0 -25.075 40.902 -14.655 -9VS C21 C CH2 0 -22.822 40.653 -13.783 -9VS C22 C CH2 0 -21.867 41.035 -12.674 -9VS C23 C CR16 0 -20.500 44.662 -12.064 -9VS C24 C CR16 0 -19.453 45.382 -12.623 -9VS C25 C CR16 0 -16.685 46.916 -12.764 -9VS N26 N NRD6 0 -15.691 47.641 -13.276 -9VS C27 C CR6 0 -14.995 47.102 -14.303 -9VS N28 N NH1 0 -13.972 47.815 -14.843 -9VS C29 C CR6 0 -12.919 47.385 -15.687 -9VS C30 C CR16 0 -12.245 46.178 -15.445 -9VS C31 C CR16 0 -11.230 45.767 -16.284 -9VS C32 C CR6 0 -10.843 46.537 -17.382 -9VS C33 C CSP 0 -9.784 46.099 -18.247 -9VS C34 C CSP 0 -8.930 45.679 -18.971 -9VS C35 C CR6 0 -7.959 45.157 -19.891 -9VS N36 N NRD6 0 -7.580 43.870 -19.719 -9VS C37 C CR16 0 -6.672 43.355 -20.566 -9VS C38 C CR16 0 -6.116 44.087 -21.597 -9VS C39 C CR6 0 -6.502 45.411 -21.781 -9VS C40 C CH1 0 -5.918 46.229 -22.889 -9VS O41 O O2 0 -6.037 45.554 -24.126 -9VS C42 C CH2 0 -4.893 45.918 -24.887 -9VS C43 C CH2 0 -3.830 46.105 -23.852 -9VS O44 O O2 0 -4.538 46.459 -22.665 -9VS C45 C CR16 0 -7.441 45.950 -20.907 -9VS C46 C CR16 0 -11.517 47.738 -17.618 -9VS C47 C CR16 0 -12.538 48.161 -16.790 -9VS N48 N NRD6 0 -15.255 45.887 -14.841 -9VS H011 H H 0 -13.893 39.603 -17.786 -9VS H021 H H 0 -13.251 42.086 -17.063 -9VS H031 H H 0 -14.292 40.012 -15.507 -9VS H032 H H 0 -13.290 41.170 -15.077 -9VS H042 H H 0 -15.133 41.857 -13.985 -9VS H041 H H 0 -16.124 41.250 -15.080 -9VS H052 H H 0 -15.816 41.047 -17.698 -9VS H051 H H 0 -14.957 41.975 -18.665 -9VS H061 H H 0 -16.746 43.014 -17.168 -9VS H062 H H 0 -15.426 43.838 -17.520 -9VS H071 H H 0 -14.564 43.591 -15.495 -9VS H081 H H 0 -17.261 43.608 -14.875 -9VS H121 H H 0 -17.067 43.264 -12.040 -9VS H131 H H 0 -18.810 42.061 -11.107 -9VS H151 H H 0 -21.883 43.194 -10.233 -9VS H152 H H 0 -21.059 41.851 -10.406 -9VS H171 H H 0 -23.505 41.143 -10.560 -9VS H172 H H 0 -24.078 42.583 -10.881 -9VS H182 H H 0 -25.484 41.624 -12.218 -9VS H181 H H 0 -24.731 40.236 -12.097 -9VS H201 H H 0 -24.626 40.393 -15.355 -9VS H203 H H 0 -25.505 41.681 -15.053 -9VS H202 H H 0 -25.754 40.339 -14.237 -9VS H212 H H 0 -22.421 40.878 -14.646 -9VS H211 H H 0 -22.973 39.687 -13.762 -9VS H221 H H 0 -21.731 40.267 -12.085 -9VS H222 H H 0 -21.004 41.273 -13.065 -9VS H231 H H 0 -21.371 45.024 -12.074 -9VS H241 H H 0 -19.624 46.226 -13.007 -9VS H251 H H 0 -17.178 47.280 -12.047 -9VS H3 H H 0 -13.969 48.667 -14.642 -9VS H301 H H 0 -12.493 45.644 -14.711 -9VS H311 H H 0 -10.789 44.955 -16.107 -9VS H371 H H 0 -6.403 42.457 -20.451 -9VS H381 H H 0 -5.488 43.703 -22.169 -9VS H401 H H 0 -6.390 47.099 -22.944 -9VS H422 H H 0 -5.054 46.749 -25.384 -9VS H421 H H 0 -4.651 45.204 -25.516 -9VS H432 H H 0 -3.210 46.821 -24.112 -9VS H431 H H 0 -3.321 45.276 -23.718 -9VS H451 H H 0 -7.719 46.844 -21.010 -9VS H461 H H 0 -11.272 48.271 -18.354 -9VS H471 H H 0 -12.980 48.973 -16.965 +9VS O01 O1 O OH1 0 -13.106 40.151 -17.709 +9VS C02 C1 C CH1 0 -13.847 41.285 -17.230 +9VS C03 C2 C CH2 0 -13.319 41.722 -15.870 +9VS C04 C3 C CH2 0 -14.350 42.449 -14.987 +9VS C05 C4 C CH2 0 -15.331 40.946 -17.213 +9VS C06 C5 C CH2 0 -16.232 42.053 -16.636 +9VS C07 C6 C CH1 0 -15.492 43.086 -15.779 +9VS N08 N1 N NH1 0 -16.405 43.782 -14.867 +9VS C09 C7 C CR6 0 -16.234 45.022 -14.268 +9VS C10 C8 C CR6 0 -17.101 45.596 -13.277 +9VS C11 C9 C CR6 0 -18.210 44.846 -12.604 +9VS C12 C10 C CR16 0 -18.081 43.506 -12.229 +9VS C13 C11 C CR16 0 -19.124 42.811 -11.642 +9VS C14 C12 C CR6 0 -20.364 43.409 -11.457 +9VS C15 C13 C CH2 0 -21.512 42.652 -10.837 +9VS N16 N2 N N30 0 -22.541 42.222 -11.817 +9VS C17 C14 C CH2 0 -23.880 42.079 -11.205 +9VS C18 C15 C CH2 0 -24.931 41.694 -12.232 +9VS N19 N3 N N30 0 -24.344 41.570 -13.609 +9VS C20 C16 C CH3 0 -25.359 41.217 -14.627 +9VS C21 C17 C CH2 0 -23.165 40.643 -13.628 +9VS C22 C18 C CH2 0 -22.156 40.994 -12.549 +9VS C23 C19 C CR16 0 -20.521 44.727 -11.868 +9VS C24 C20 C CR16 0 -19.473 45.422 -12.447 +9VS C25 C21 C CR16 0 -16.739 46.873 -12.837 +9VS N26 N4 N N20 0 -15.746 47.587 -13.359 +9VS C27 C22 C CR6 0 -14.999 46.993 -14.308 +9VS N28 N5 N NH1 0 -13.976 47.677 -14.904 +9VS C29 C23 C CR6 0 -12.893 47.262 -15.729 +9VS C30 C24 C CR16 0 -12.418 45.947 -15.743 +9VS C31 C25 C CR16 0 -11.391 45.577 -16.578 +9VS C32 C26 C CR6 0 -10.818 46.487 -17.457 +9VS C33 C27 C CSP 0 -9.761 46.074 -18.334 +9VS C34 C28 C CSP 0 -8.923 45.661 -19.080 +9VS C35 C29 C CR6 0 -7.950 45.142 -20.004 +9VS N36 N6 N N20 0 -7.637 43.834 -19.897 +9VS C37 C30 C CR16 0 -6.737 43.335 -20.751 +9VS C38 C31 C CR16 0 -6.125 44.099 -21.727 +9VS C39 C32 C CR6 0 -6.446 45.445 -21.849 +9VS C40 C33 C CH1 0 -5.813 46.323 -22.887 +9VS O41 O2 O O2 0 -5.965 45.775 -24.183 +9VS C42 C34 C CH2 0 -4.864 46.245 -24.966 +9VS C43 C35 C CH2 0 -3.817 46.653 -23.960 +9VS O44 O3 O O2 0 -4.416 46.418 -22.683 +9VS C45 C36 C CR16 0 -7.378 45.968 -20.963 +9VS C46 C37 C CR16 0 -11.313 47.789 -17.473 +9VS C47 C38 C CR16 0 -12.337 48.171 -16.633 +9VS N48 N7 N N20 0 -15.266 45.779 -14.799 +9VS H011 H011 H H 0 -13.185 39.466 -17.218 +9VS H021 H021 H H 0 -13.704 42.034 -17.876 +9VS H031 H031 H H 0 -12.540 42.315 -16.012 +9VS H032 H032 H H 0 -12.988 40.924 -15.388 +9VS H042 H042 H H 0 -13.891 43.157 -14.474 +9VS H041 H041 H H 0 -14.729 41.810 -14.334 +9VS H052 H052 H H 0 -15.458 40.116 -16.689 +9VS H051 H051 H H 0 -15.616 40.747 -18.138 +9VS H061 H061 H H 0 -16.939 41.631 -16.090 +9VS H062 H062 H H 0 -16.678 42.525 -17.381 +9VS H071 H071 H H 0 -15.106 43.758 -16.389 +9VS H081 H081 H H 0 -17.156 43.385 -14.721 +9VS H121 H121 H H 0 -17.247 43.078 -12.332 +9VS H131 H131 H H 0 -18.993 41.915 -11.374 +9VS H151 H151 H H 0 -21.927 43.225 -10.153 +9VS H152 H152 H H 0 -21.168 41.866 -10.355 +9VS H171 H171 H H 0 -24.143 42.923 -10.794 +9VS H172 H172 H H 0 -23.855 41.400 -10.504 +9VS H182 H182 H H 0 -25.631 42.373 -12.237 +9VS H181 H181 H H 0 -25.336 40.846 -11.970 +9VS H201 H201 H H 0 -25.750 40.338 -14.422 +9VS H203 H203 H H 0 -24.942 41.187 -15.516 +9VS H202 H202 H H 0 -26.071 41.893 -14.633 +9VS H212 H212 H H 0 -22.727 40.694 -14.499 +9VS H211 H211 H H 0 -23.465 39.724 -13.496 +9VS H221 H221 H H 0 -22.081 40.246 -11.927 +9VS H222 H222 H H 0 -21.284 41.122 -12.967 +9VS H231 H231 H H 0 -21.355 45.154 -11.752 +9VS H241 H241 H H 0 -19.609 46.318 -12.713 +9VS H251 H251 H H 0 -17.252 47.273 -12.153 +9VS H3 H3 H H 0 -13.995 48.539 -14.733 +9VS H301 H301 H H 0 -12.776 45.315 -15.146 +9VS H311 H311 H H 0 -11.072 44.689 -16.553 +9VS H371 H371 H H 0 -6.502 42.387 -20.678 +9VS H381 H381 H H 0 -5.500 43.716 -22.308 +9VS H401 H401 H H 0 -6.219 47.229 -22.856 +9VS H422 H422 H H 0 -5.132 47.009 -25.521 +9VS H421 H421 H H 0 -4.527 45.535 -25.552 +9VS H432 H432 H H 0 -3.582 47.600 -24.064 +9VS H431 H431 H H 0 -3.003 46.116 -24.065 +9VS H451 H451 H H 0 -7.617 46.880 -21.017 +9VS H461 H461 H H 0 -10.940 48.422 -18.065 +9VS H471 H471 H H 0 -12.656 49.057 -16.656 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9VS O01 O(C[6]C[6]2H)(H) +9VS C02 C[6](C[6]C[6]HH)2(OH)(H){1|C<4>,4|H<1>} +9VS C03 C[6](C[6]C[6]HH)(C[6]C[6]HO)(H)2{1|C<4>,1|N<3>,3|H<1>} +9VS C04 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|O<2>,3|H<1>} +9VS C05 C[6](C[6]C[6]HH)(C[6]C[6]HO)(H)2{1|C<4>,1|N<3>,3|H<1>} +9VS C06 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|O<2>,3|H<1>} +9VS C07 C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|C<4>,4|H<1>} +9VS N08 N(C[6a]C[6a]N[6a])(C[6]C[6]2H)(H) +9VS C09 C[6a](C[6a]C[6a]2)(N[6a]C[6a])(NC[6]H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +9VS C10 C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(C[6a]N[6a]N){2|H<1>,3|C<3>} +9VS C11 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<3>,1|N<3>,2|N<2>,3|H<1>} +9VS C12 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +9VS C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +9VS C14 C[6a](C[6a]C[6a]H)2(CN[6]HH){1|C<3>,2|H<1>} +9VS C15 C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +9VS N16 N[6](C[6]C[6]HH)2(CC[6a]HH){1|N<3>,4|H<1>} +9VS C17 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +9VS C18 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +9VS N19 N[6](C[6]C[6]HH)2(CH3){1|N<3>,4|H<1>} +9VS C20 C(N[6]C[6]2)(H)3 +9VS C21 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +9VS C22 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +9VS C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +9VS C24 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +9VS C25 C[6a](C[6a]C[6a]2)(N[6a]C[6a])(H){1|N<2>,2|C<3>,2|N<3>} +9VS N26 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){2|C<3>} +9VS C27 C[6a](N[6a]C[6a])2(NC[6a]H){1|C<3>,1|H<1>,1|N<3>} +9VS N28 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +9VS C29 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,2|H<1>} +9VS C30 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +9VS C31 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +9VS C32 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +9VS C33 C(C[6a]C[6a]2)(CC[6a]) +9VS C34 C(C[6a]C[6a]N[6a])(CC[6a]) +9VS C35 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC){1|C<3>,1|C<4>,1|H<1>} +9VS N36 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +9VS C37 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<2>,1|C<3>,1|C<4>} +9VS C38 C[6a](C[6a]C[6a]C[5])(C[6a]N[6a]H)(H){1|C<3>,2|H<1>,2|O<2>} +9VS C39 C[6a](C[6a]C[6a]H)2(C[5]O[5]2H){1|C<2>,1|H<1>,1|N<2>,2|C<4>} +9VS C40 C[5](C[6a]C[6a]2)(O[5]C[5])2(H){2|C<3>,6|H<1>} +9VS O41 O[5](C[5]C[6a]O[5]H)(C[5]C[5]HH){2|C<3>,2|H<1>} +9VS C42 C[5](C[5]O[5]HH)(O[5]C[5])(H)2{1|C<3>,1|H<1>} +9VS C43 C[5](C[5]O[5]HH)(O[5]C[5])(H)2{1|C<3>,1|H<1>} +9VS O44 O[5](C[5]C[6a]O[5]H)(C[5]C[5]HH){2|C<3>,2|H<1>} +9VS C45 C[6a](C[6a]C[6a]C[5])(C[6a]N[6a]C)(H){1|C<3>,2|H<1>,2|O<2>} +9VS C46 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +9VS C47 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +9VS N48 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){2|C<3>} +9VS H011 H(OC[6]) +9VS H021 H(C[6]C[6]2O) +9VS H031 H(C[6]C[6]2H) +9VS H032 H(C[6]C[6]2H) +9VS H042 H(C[6]C[6]2H) +9VS H041 H(C[6]C[6]2H) +9VS H052 H(C[6]C[6]2H) +9VS H051 H(C[6]C[6]2H) +9VS H061 H(C[6]C[6]2H) +9VS H062 H(C[6]C[6]2H) +9VS H071 H(C[6]C[6]2N) +9VS H081 H(NC[6a]C[6]) +9VS H121 H(C[6a]C[6a]2) +9VS H131 H(C[6a]C[6a]2) +9VS H151 H(CC[6a]N[6]H) +9VS H152 H(CC[6a]N[6]H) +9VS H171 H(C[6]C[6]N[6]H) +9VS H172 H(C[6]C[6]N[6]H) +9VS H182 H(C[6]C[6]N[6]H) +9VS H181 H(C[6]C[6]N[6]H) +9VS H201 H(CN[6]HH) +9VS H203 H(CN[6]HH) +9VS H202 H(CN[6]HH) +9VS H212 H(C[6]C[6]N[6]H) +9VS H211 H(C[6]C[6]N[6]H) +9VS H221 H(C[6]C[6]N[6]H) +9VS H222 H(C[6]C[6]N[6]H) +9VS H231 H(C[6a]C[6a]2) +9VS H241 H(C[6a]C[6a]2) +9VS H251 H(C[6a]C[6a]N[6a]) +9VS H3 H(NC[6a]2) +9VS H301 H(C[6a]C[6a]2) +9VS H311 H(C[6a]C[6a]2) +9VS H371 H(C[6a]C[6a]N[6a]) +9VS H381 H(C[6a]C[6a]2) +9VS H401 H(C[5]C[6a]O[5]2) +9VS H422 H(C[5]C[5]O[5]H) +9VS H421 H(C[5]C[5]O[5]H) +9VS H432 H(C[5]C[5]O[5]H) +9VS H431 H(C[5]C[5]O[5]H) +9VS H451 H(C[6a]C[6a]2) +9VS H461 H(C[6a]C[6a]2) +9VS H471 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9VS O01 C02 SINGLE n 1.429 0.0148 1.429 0.0148 -9VS C02 C03 SINGLE n 1.509 0.0100 1.509 0.0100 -9VS C02 C05 SINGLE n 1.509 0.0100 1.509 0.0100 -9VS C03 C04 SINGLE n 1.532 0.0104 1.532 0.0104 -9VS C04 C07 SINGLE n 1.516 0.0100 1.516 0.0100 -9VS C05 C06 SINGLE n 1.532 0.0104 1.532 0.0104 -9VS C06 C07 SINGLE n 1.516 0.0100 1.516 0.0100 -9VS C07 N08 SINGLE n 1.457 0.0100 1.457 0.0100 -9VS N08 C09 SINGLE n 1.338 0.0175 1.338 0.0175 -9VS C09 C10 SINGLE y 1.420 0.0177 1.420 0.0177 -9VS C09 N48 DOUBLE y 1.337 0.0100 1.337 0.0100 -9VS C10 C11 SINGLE n 1.487 0.0100 1.487 0.0100 -9VS C10 C25 DOUBLE y 1.388 0.0100 1.388 0.0100 -9VS C11 C12 DOUBLE y 1.392 0.0100 1.392 0.0100 -9VS C11 C24 SINGLE y 1.392 0.0100 1.392 0.0100 -9VS C12 C13 SINGLE y 1.385 0.0100 1.385 0.0100 -9VS C13 C14 DOUBLE y 1.389 0.0102 1.389 0.0102 -9VS C14 C15 SINGLE n 1.509 0.0100 1.509 0.0100 -9VS C14 C23 SINGLE y 1.389 0.0102 1.389 0.0102 -9VS C15 N16 SINGLE n 1.465 0.0100 1.465 0.0100 -9VS N16 C17 SINGLE n 1.463 0.0100 1.463 0.0100 -9VS N16 C22 SINGLE n 1.463 0.0100 1.463 0.0100 -9VS C17 C18 SINGLE n 1.509 0.0100 1.509 0.0100 -9VS C18 N19 SINGLE n 1.457 0.0100 1.457 0.0100 -9VS N19 C20 SINGLE n 1.462 0.0100 1.462 0.0100 -9VS N19 C21 SINGLE n 1.457 0.0100 1.457 0.0100 -9VS C21 C22 SINGLE n 1.509 0.0100 1.509 0.0100 -9VS C23 C24 DOUBLE y 1.385 0.0100 1.385 0.0100 -9VS C25 N26 SINGLE y 1.329 0.0100 1.329 0.0100 -9VS N26 C27 DOUBLE y 1.348 0.0100 1.348 0.0100 -9VS C27 N28 SINGLE n 1.352 0.0129 1.352 0.0129 -9VS C27 N48 SINGLE y 1.347 0.0125 1.347 0.0125 -9VS C29 C30 DOUBLE y 1.398 0.0100 1.398 0.0100 -9VS C29 C47 SINGLE y 1.398 0.0100 1.398 0.0100 -9VS C30 C31 SINGLE y 1.377 0.0100 1.377 0.0100 -9VS C31 C32 DOUBLE y 1.394 0.0100 1.394 0.0100 -9VS C32 C33 SINGLE n 1.437 0.0100 1.437 0.0100 -9VS C32 C46 SINGLE y 1.394 0.0100 1.394 0.0100 -9VS C33 C34 TRIPLE n 1.197 0.0100 1.197 0.0100 -9VS C34 C35 SINGLE n 1.436 0.0100 1.436 0.0100 -9VS C35 N36 DOUBLE y 1.343 0.0145 1.343 0.0145 -9VS C35 C45 SINGLE y 1.386 0.0100 1.386 0.0100 -9VS N36 C37 SINGLE y 1.341 0.0102 1.341 0.0102 -9VS C37 C38 DOUBLE y 1.378 0.0100 1.378 0.0100 -9VS C38 C39 SINGLE y 1.388 0.0100 1.388 0.0100 -9VS C39 C40 SINGLE n 1.495 0.0119 1.495 0.0119 -9VS C39 C45 DOUBLE y 1.388 0.0100 1.388 0.0100 -9VS C40 O41 SINGLE n 1.414 0.0100 1.414 0.0100 -9VS C40 O44 SINGLE n 1.414 0.0100 1.414 0.0100 -9VS O41 C42 SINGLE n 1.425 0.0119 1.425 0.0119 -9VS C42 C43 SINGLE n 1.501 0.0159 1.501 0.0159 -9VS C43 O44 SINGLE n 1.425 0.0119 1.425 0.0119 -9VS C46 C47 DOUBLE y 1.377 0.0100 1.377 0.0100 -9VS N28 C29 SINGLE n 1.413 0.0102 1.413 0.0102 -9VS O01 H011 SINGLE n 0.970 0.0120 0.841 0.0200 -9VS C02 H021 SINGLE n 1.089 0.0100 0.992 0.0121 -9VS C03 H031 SINGLE n 1.089 0.0100 0.984 0.0118 -9VS C03 H032 SINGLE n 1.089 0.0100 0.984 0.0118 -9VS C04 H042 SINGLE n 1.089 0.0100 0.988 0.0140 -9VS C04 H041 SINGLE n 1.089 0.0100 0.988 0.0140 -9VS C05 H052 SINGLE n 1.089 0.0100 0.984 0.0118 -9VS C05 H051 SINGLE n 1.089 0.0100 0.984 0.0118 -9VS C06 H061 SINGLE n 1.089 0.0100 0.988 0.0140 -9VS C06 H062 SINGLE n 1.089 0.0100 0.988 0.0140 -9VS C07 H071 SINGLE n 1.089 0.0100 0.986 0.0100 -9VS N08 H081 SINGLE n 1.016 0.0100 0.873 0.0200 -9VS C12 H121 SINGLE n 1.082 0.0130 0.943 0.0170 -9VS C13 H131 SINGLE n 1.082 0.0130 0.943 0.0173 -9VS C15 H151 SINGLE n 1.089 0.0100 0.982 0.0103 -9VS C15 H152 SINGLE n 1.089 0.0100 0.982 0.0103 -9VS C17 H171 SINGLE n 1.089 0.0100 0.978 0.0109 -9VS C17 H172 SINGLE n 1.089 0.0100 0.978 0.0109 -9VS C18 H182 SINGLE n 1.089 0.0100 0.978 0.0109 -9VS C18 H181 SINGLE n 1.089 0.0100 0.978 0.0109 -9VS C20 H201 SINGLE n 1.089 0.0100 0.975 0.0100 -9VS C20 H203 SINGLE n 1.089 0.0100 0.975 0.0100 -9VS C20 H202 SINGLE n 1.089 0.0100 0.975 0.0100 -9VS C21 H212 SINGLE n 1.089 0.0100 0.978 0.0109 -9VS C21 H211 SINGLE n 1.089 0.0100 0.978 0.0109 -9VS C22 H221 SINGLE n 1.089 0.0100 0.978 0.0109 -9VS C22 H222 SINGLE n 1.089 0.0100 0.978 0.0109 -9VS C23 H231 SINGLE n 1.082 0.0130 0.943 0.0173 -9VS C24 H241 SINGLE n 1.082 0.0130 0.943 0.0170 -9VS C25 H251 SINGLE n 1.082 0.0130 0.943 0.0180 -9VS N28 H3 SINGLE n 1.016 0.0100 0.874 0.0200 -9VS C30 H301 SINGLE n 1.082 0.0130 0.941 0.0138 -9VS C31 H311 SINGLE n 1.082 0.0130 0.941 0.0168 -9VS C37 H371 SINGLE n 1.082 0.0130 0.944 0.0200 -9VS C38 H381 SINGLE n 1.082 0.0130 0.932 0.0100 -9VS C40 H401 SINGLE n 1.089 0.0100 0.991 0.0100 -9VS C42 H422 SINGLE n 1.089 0.0100 0.982 0.0100 -9VS C42 H421 SINGLE n 1.089 0.0100 0.982 0.0100 -9VS C43 H432 SINGLE n 1.089 0.0100 0.982 0.0100 -9VS C43 H431 SINGLE n 1.089 0.0100 0.982 0.0100 -9VS C45 H451 SINGLE n 1.082 0.0130 0.942 0.0168 -9VS C46 H461 SINGLE n 1.082 0.0130 0.941 0.0168 -9VS C47 H471 SINGLE n 1.082 0.0130 0.941 0.0138 +9VS O01 C02 SINGLE n 1.433 0.0100 1.433 0.0100 +9VS C02 C03 SINGLE n 1.513 0.0100 1.513 0.0100 +9VS C02 C05 SINGLE n 1.513 0.0100 1.513 0.0100 +9VS C03 C04 SINGLE n 1.530 0.0100 1.530 0.0100 +9VS C04 C07 SINGLE n 1.521 0.0100 1.521 0.0100 +9VS C05 C06 SINGLE n 1.530 0.0100 1.530 0.0100 +9VS C06 C07 SINGLE n 1.521 0.0100 1.521 0.0100 +9VS C07 N08 SINGLE n 1.456 0.0100 1.456 0.0100 +9VS N08 C09 SINGLE n 1.349 0.0200 1.349 0.0200 +9VS C09 C10 SINGLE y 1.422 0.0131 1.422 0.0131 +9VS C09 N48 DOUBLE y 1.338 0.0100 1.338 0.0100 +9VS C10 C11 SINGLE n 1.489 0.0100 1.489 0.0100 +9VS C10 C25 DOUBLE y 1.391 0.0118 1.391 0.0118 +9VS C11 C12 DOUBLE y 1.393 0.0106 1.393 0.0106 +9VS C11 C24 SINGLE y 1.393 0.0106 1.393 0.0106 +9VS C12 C13 SINGLE y 1.385 0.0100 1.385 0.0100 +9VS C13 C14 DOUBLE y 1.390 0.0115 1.390 0.0115 +9VS C14 C15 SINGLE n 1.506 0.0100 1.506 0.0100 +9VS C14 C23 SINGLE y 1.390 0.0115 1.390 0.0115 +9VS C15 N16 SINGLE n 1.469 0.0100 1.469 0.0100 +9VS N16 C17 SINGLE n 1.464 0.0100 1.464 0.0100 +9VS N16 C22 SINGLE n 1.464 0.0100 1.464 0.0100 +9VS C17 C18 SINGLE n 1.509 0.0132 1.509 0.0132 +9VS C18 N19 SINGLE n 1.457 0.0200 1.457 0.0200 +9VS N19 C20 SINGLE n 1.465 0.0124 1.465 0.0124 +9VS N19 C21 SINGLE n 1.457 0.0200 1.457 0.0200 +9VS C21 C22 SINGLE n 1.509 0.0132 1.509 0.0132 +9VS C23 C24 DOUBLE y 1.385 0.0100 1.385 0.0100 +9VS C25 N26 SINGLE y 1.329 0.0100 1.329 0.0100 +9VS N26 C27 DOUBLE y 1.347 0.0100 1.347 0.0100 +9VS C27 N28 SINGLE n 1.356 0.0124 1.356 0.0124 +9VS C27 N48 SINGLE y 1.340 0.0110 1.340 0.0110 +9VS C29 C30 DOUBLE y 1.394 0.0100 1.394 0.0100 +9VS C29 C47 SINGLE y 1.394 0.0100 1.394 0.0100 +9VS C30 C31 SINGLE y 1.377 0.0100 1.377 0.0100 +9VS C31 C32 DOUBLE y 1.393 0.0121 1.393 0.0121 +9VS C32 C33 SINGLE n 1.436 0.0111 1.436 0.0111 +9VS C32 C46 SINGLE y 1.393 0.0121 1.393 0.0121 +9VS C33 C34 TRIPLE n 1.196 0.0100 1.196 0.0100 +9VS C34 C35 SINGLE n 1.439 0.0100 1.439 0.0100 +9VS C35 N36 DOUBLE y 1.349 0.0100 1.349 0.0100 +9VS C35 C45 SINGLE y 1.391 0.0111 1.391 0.0111 +9VS N36 C37 SINGLE y 1.336 0.0100 1.336 0.0100 +9VS C37 C38 DOUBLE y 1.381 0.0117 1.381 0.0117 +9VS C38 C39 SINGLE y 1.389 0.0100 1.389 0.0100 +9VS C39 C40 SINGLE n 1.496 0.0100 1.496 0.0100 +9VS C39 C45 DOUBLE y 1.389 0.0105 1.389 0.0105 +9VS C40 O41 SINGLE n 1.414 0.0100 1.414 0.0100 +9VS C40 O44 SINGLE n 1.414 0.0100 1.414 0.0100 +9VS O41 C42 SINGLE n 1.428 0.0130 1.428 0.0130 +9VS C42 C43 SINGLE n 1.506 0.0153 1.506 0.0153 +9VS C43 O44 SINGLE n 1.428 0.0130 1.428 0.0130 +9VS C46 C47 DOUBLE y 1.377 0.0100 1.377 0.0100 +9VS N28 C29 SINGLE n 1.414 0.0100 1.414 0.0100 +9VS O01 H011 SINGLE n 0.972 0.0180 0.840 0.0200 +9VS C02 H021 SINGLE n 1.092 0.0100 0.998 0.0138 +9VS C03 H031 SINGLE n 1.092 0.0100 0.989 0.0200 +9VS C03 H032 SINGLE n 1.092 0.0100 0.989 0.0200 +9VS C04 H042 SINGLE n 1.092 0.0100 0.988 0.0163 +9VS C04 H041 SINGLE n 1.092 0.0100 0.988 0.0163 +9VS C05 H052 SINGLE n 1.092 0.0100 0.989 0.0200 +9VS C05 H051 SINGLE n 1.092 0.0100 0.989 0.0200 +9VS C06 H061 SINGLE n 1.092 0.0100 0.988 0.0163 +9VS C06 H062 SINGLE n 1.092 0.0100 0.988 0.0163 +9VS C07 H071 SINGLE n 1.092 0.0100 0.985 0.0100 +9VS N08 H081 SINGLE n 1.013 0.0120 0.869 0.0200 +9VS C12 H121 SINGLE n 1.085 0.0150 0.944 0.0150 +9VS C13 H131 SINGLE n 1.085 0.0150 0.944 0.0143 +9VS C15 H151 SINGLE n 1.092 0.0100 0.982 0.0141 +9VS C15 H152 SINGLE n 1.092 0.0100 0.982 0.0141 +9VS C17 H171 SINGLE n 1.092 0.0100 0.975 0.0100 +9VS C17 H172 SINGLE n 1.092 0.0100 0.975 0.0100 +9VS C18 H182 SINGLE n 1.092 0.0100 0.975 0.0100 +9VS C18 H181 SINGLE n 1.092 0.0100 0.975 0.0100 +9VS C20 H201 SINGLE n 1.092 0.0100 0.980 0.0200 +9VS C20 H203 SINGLE n 1.092 0.0100 0.980 0.0200 +9VS C20 H202 SINGLE n 1.092 0.0100 0.980 0.0200 +9VS C21 H212 SINGLE n 1.092 0.0100 0.975 0.0100 +9VS C21 H211 SINGLE n 1.092 0.0100 0.975 0.0100 +9VS C22 H221 SINGLE n 1.092 0.0100 0.975 0.0100 +9VS C22 H222 SINGLE n 1.092 0.0100 0.975 0.0100 +9VS C23 H231 SINGLE n 1.085 0.0150 0.944 0.0143 +9VS C24 H241 SINGLE n 1.085 0.0150 0.944 0.0150 +9VS C25 H251 SINGLE n 1.085 0.0150 0.944 0.0162 +9VS N28 H3 SINGLE n 1.013 0.0120 0.876 0.0200 +9VS C30 H301 SINGLE n 1.085 0.0150 0.942 0.0140 +9VS C31 H311 SINGLE n 1.085 0.0150 0.944 0.0152 +9VS C37 H371 SINGLE n 1.085 0.0150 0.980 0.0200 +9VS C38 H381 SINGLE n 1.085 0.0150 0.935 0.0100 +9VS C40 H401 SINGLE n 1.092 0.0100 0.991 0.0117 +9VS C42 H422 SINGLE n 1.092 0.0100 0.981 0.0102 +9VS C42 H421 SINGLE n 1.092 0.0100 0.981 0.0102 +9VS C43 H432 SINGLE n 1.092 0.0100 0.981 0.0102 +9VS C43 H431 SINGLE n 1.092 0.0100 0.981 0.0102 +9VS C45 H451 SINGLE n 1.085 0.0150 0.945 0.0155 +9VS C46 H461 SINGLE n 1.085 0.0150 0.944 0.0152 +9VS C47 H471 SINGLE n 1.085 0.0150 0.942 0.0140 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -226,179 +323,180 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9VS C02 O01 H011 108.820 1.99 -9VS O01 C02 C03 110.157 2.24 -9VS O01 C02 C05 110.157 2.24 -9VS O01 C02 H021 108.828 1.50 -9VS C03 C02 C05 111.508 2.90 -9VS C03 C02 H021 108.353 2.24 -9VS C05 C02 H021 108.353 2.24 -9VS C02 C03 C04 110.983 1.50 -9VS C02 C03 H031 109.029 1.50 -9VS C02 C03 H032 109.029 1.50 -9VS C04 C03 H031 109.824 1.50 -9VS C04 C03 H032 109.824 1.50 -9VS H031 C03 H032 108.174 1.50 -9VS C03 C04 C07 111.008 1.50 -9VS C03 C04 H042 109.720 1.50 -9VS C03 C04 H041 109.720 1.50 -9VS C07 C04 H042 109.355 1.50 -9VS C07 C04 H041 109.355 1.50 -9VS H042 C04 H041 108.076 1.50 -9VS C02 C05 C06 110.983 1.50 -9VS C02 C05 H052 109.029 1.50 -9VS C02 C05 H051 109.029 1.50 -9VS C06 C05 H052 109.824 1.50 -9VS C06 C05 H051 109.824 1.50 -9VS H052 C05 H051 108.174 1.50 -9VS C05 C06 C07 111.008 1.50 -9VS C05 C06 H061 109.720 1.50 -9VS C05 C06 H062 109.720 1.50 -9VS C07 C06 H061 109.355 1.50 -9VS C07 C06 H062 109.355 1.50 -9VS H061 C06 H062 108.076 1.50 -9VS C04 C07 C06 110.640 1.50 -9VS C04 C07 N08 111.209 2.04 -9VS C04 C07 H071 108.434 1.50 -9VS C06 C07 N08 111.209 2.04 -9VS C06 C07 H071 108.434 1.50 -9VS N08 C07 H071 108.206 1.50 -9VS C07 N08 C09 123.093 2.33 -9VS C07 N08 H081 118.683 1.57 -9VS C09 N08 H081 118.224 1.89 -9VS N08 C09 C10 121.795 2.43 -9VS N08 C09 N48 116.969 1.50 -9VS C10 C09 N48 121.236 1.50 -9VS C09 C10 C11 120.864 2.60 -9VS C09 C10 C25 116.856 1.50 -9VS C11 C10 C25 122.280 1.50 -9VS C10 C11 C12 121.172 1.52 -9VS C10 C11 C24 121.172 1.52 -9VS C12 C11 C24 117.656 1.50 -9VS C11 C12 C13 121.158 1.50 -9VS C11 C12 H121 119.429 1.50 -9VS C13 C12 H121 119.413 1.50 -9VS C12 C13 C14 120.784 1.50 -9VS C12 C13 H131 119.546 1.50 -9VS C14 C13 H131 119.671 1.50 -9VS C13 C14 C15 120.770 1.50 -9VS C13 C14 C23 118.460 1.50 -9VS C15 C14 C23 120.770 1.50 -9VS C14 C15 N16 113.287 1.50 -9VS C14 C15 H151 109.108 1.50 -9VS C14 C15 H152 109.108 1.50 -9VS N16 C15 H151 108.958 1.50 -9VS N16 C15 H152 108.958 1.50 -9VS H151 C15 H152 107.841 1.50 -9VS C15 N16 C17 111.092 1.50 -9VS C15 N16 C22 111.092 1.50 -9VS C17 N16 C22 109.260 1.50 -9VS N16 C17 C18 110.702 1.50 -9VS N16 C17 H171 109.507 1.50 -9VS N16 C17 H172 109.507 1.50 -9VS C18 C17 H171 109.532 1.50 -9VS C18 C17 H172 109.532 1.50 -9VS H171 C17 H172 108.187 1.50 -9VS C17 C18 N19 110.810 1.50 -9VS C17 C18 H182 109.532 1.50 -9VS C17 C18 H181 109.532 1.50 -9VS N19 C18 H182 109.480 1.50 -9VS N19 C18 H181 109.480 1.50 -9VS H182 C18 H181 108.187 1.50 -9VS C18 N19 C20 110.746 1.50 -9VS C18 N19 C21 109.130 1.50 -9VS C20 N19 C21 110.746 1.50 -9VS N19 C20 H201 109.526 1.50 -9VS N19 C20 H203 109.526 1.50 -9VS N19 C20 H202 109.526 1.50 -9VS H201 C20 H203 109.428 1.50 -9VS H201 C20 H202 109.428 1.50 -9VS H203 C20 H202 109.428 1.50 -9VS N19 C21 C22 110.810 1.50 -9VS N19 C21 H212 109.480 1.50 -9VS N19 C21 H211 109.480 1.50 -9VS C22 C21 H212 109.532 1.50 -9VS C22 C21 H211 109.532 1.50 -9VS H212 C21 H211 108.187 1.50 -9VS N16 C22 C21 110.702 1.50 -9VS N16 C22 H221 109.507 1.50 -9VS N16 C22 H222 109.507 1.50 -9VS C21 C22 H221 109.532 1.50 -9VS C21 C22 H222 109.532 1.50 -9VS H221 C22 H222 108.187 1.50 -9VS C14 C23 C24 120.784 1.50 -9VS C14 C23 H231 119.671 1.50 -9VS C24 C23 H231 119.546 1.50 -9VS C11 C24 C23 121.158 1.50 -9VS C11 C24 H241 119.429 1.50 -9VS C23 C24 H241 119.413 1.50 -9VS C10 C25 N26 123.221 1.50 -9VS C10 C25 H251 118.541 1.50 -9VS N26 C25 H251 118.238 1.50 -9VS C25 N26 C27 116.835 1.50 -9VS N26 C27 N28 117.363 2.94 -9VS N26 C27 N48 124.335 1.50 -9VS N28 C27 N48 118.302 2.95 -9VS C27 N28 C29 129.384 1.99 -9VS C27 N28 H3 114.882 1.54 -9VS C29 N28 H3 115.734 1.50 -9VS C30 C29 C47 118.758 1.50 -9VS C30 C29 N28 120.621 3.00 -9VS C47 C29 N28 120.621 3.00 -9VS C29 C30 C31 120.104 1.50 -9VS C29 C30 H301 119.789 1.50 -9VS C31 C30 H301 120.107 1.50 -9VS C30 C31 C32 121.293 1.50 -9VS C30 C31 H311 119.184 1.50 -9VS C32 C31 H311 119.523 1.50 -9VS C31 C32 C33 120.776 1.50 -9VS C31 C32 C46 118.449 1.50 -9VS C33 C32 C46 120.776 1.50 -9VS C32 C33 C34 177.778 1.75 -9VS C33 C34 C35 177.197 1.64 -9VS C34 C35 N36 116.917 1.50 -9VS C34 C35 C45 121.052 1.50 -9VS N36 C35 C45 122.031 1.50 -9VS C35 N36 C37 117.843 1.50 -9VS N36 C37 C38 122.592 1.50 -9VS N36 C37 H371 118.652 1.50 -9VS C38 C37 H371 118.755 1.50 -9VS C37 C38 C39 119.597 1.50 -9VS C37 C38 H381 120.622 1.50 -9VS C39 C38 H381 119.781 1.50 -9VS C38 C39 C40 120.773 1.97 -9VS C38 C39 C45 118.454 1.50 -9VS C40 C39 C45 120.773 1.97 -9VS C39 C40 O41 111.314 1.80 -9VS C39 C40 O44 111.314 1.80 -9VS C39 C40 H401 109.638 1.50 -9VS O41 C40 O44 105.779 1.50 -9VS O41 C40 H401 109.536 1.50 -9VS O44 C40 H401 109.536 1.50 -9VS C40 O41 C42 106.124 1.50 -9VS O41 C42 C43 104.397 1.50 -9VS O41 C42 H422 110.860 1.50 -9VS O41 C42 H421 110.860 1.50 -9VS C43 C42 H422 111.116 1.50 -9VS C43 C42 H421 111.116 1.50 -9VS H422 C42 H421 109.334 1.83 -9VS C42 C43 O44 104.397 1.50 -9VS C42 C43 H432 111.116 1.50 -9VS C42 C43 H431 111.116 1.50 -9VS O44 C43 H432 110.860 1.50 -9VS O44 C43 H431 110.860 1.50 -9VS H432 C43 H431 109.334 1.83 -9VS C40 O44 C43 106.124 1.50 -9VS C35 C45 C39 119.483 1.50 -9VS C35 C45 H451 120.825 1.50 -9VS C39 C45 H451 119.692 1.50 -9VS C32 C46 C47 121.293 1.50 -9VS C32 C46 H461 119.523 1.50 -9VS C47 C46 H461 119.184 1.50 -9VS C29 C47 C46 120.104 1.50 -9VS C29 C47 H471 119.789 1.50 -9VS C46 C47 H471 120.107 1.50 -9VS C09 N48 C27 117.518 1.50 +9VS C02 O01 H011 108.762 3.00 +9VS O01 C02 C03 110.019 3.00 +9VS O01 C02 C05 110.019 3.00 +9VS O01 C02 H021 108.885 1.50 +9VS C03 C02 C05 110.895 1.50 +9VS C03 C02 H021 108.838 1.50 +9VS C05 C02 H021 108.838 1.50 +9VS C02 C03 C04 111.275 1.50 +9VS C02 C03 H031 109.199 1.50 +9VS C02 C03 H032 109.199 1.50 +9VS C04 C03 H031 109.894 1.50 +9VS C04 C03 H032 109.894 1.50 +9VS H031 C03 H032 108.159 1.99 +9VS C03 C04 C07 111.082 1.50 +9VS C03 C04 H042 109.791 1.50 +9VS C03 C04 H041 109.791 1.50 +9VS C07 C04 H042 109.322 1.50 +9VS C07 C04 H041 109.322 1.50 +9VS H042 C04 H041 108.064 1.50 +9VS C02 C05 C06 111.275 1.50 +9VS C02 C05 H052 109.199 1.50 +9VS C02 C05 H051 109.199 1.50 +9VS C06 C05 H052 109.894 1.50 +9VS C06 C05 H051 109.894 1.50 +9VS H052 C05 H051 108.159 1.99 +9VS C05 C06 C07 111.082 1.50 +9VS C05 C06 H061 109.791 1.50 +9VS C05 C06 H062 109.791 1.50 +9VS C07 C06 H061 109.322 1.50 +9VS C07 C06 H062 109.322 1.50 +9VS H061 C06 H062 108.064 1.50 +9VS C04 C07 C06 110.455 1.50 +9VS C04 C07 N08 110.203 1.50 +9VS C04 C07 H071 108.398 1.50 +9VS C06 C07 N08 110.203 1.50 +9VS C06 C07 H071 108.398 1.50 +9VS N08 C07 H071 108.648 1.50 +9VS C07 N08 C09 124.744 2.63 +9VS C07 N08 H081 116.733 3.00 +9VS C09 N08 H081 118.523 3.00 +9VS N08 C09 C10 121.440 3.00 +9VS N08 C09 N48 116.966 1.50 +9VS C10 C09 N48 121.594 2.83 +9VS C09 C10 C11 121.170 3.00 +9VS C09 C10 C25 116.691 1.50 +9VS C11 C10 C25 122.139 1.50 +9VS C10 C11 C12 121.151 2.79 +9VS C10 C11 C24 121.151 2.79 +9VS C12 C11 C24 117.698 1.50 +9VS C11 C12 C13 121.106 1.50 +9VS C11 C12 H121 119.458 1.50 +9VS C13 C12 H121 119.435 1.50 +9VS C12 C13 C14 120.770 1.50 +9VS C12 C13 H131 119.562 1.50 +9VS C14 C13 H131 119.668 1.50 +9VS C13 C14 C15 120.725 1.61 +9VS C13 C14 C23 118.550 1.50 +9VS C15 C14 C23 120.725 1.61 +9VS C14 C15 N16 113.381 1.82 +9VS C14 C15 H151 109.210 1.50 +9VS C14 C15 H152 109.210 1.50 +9VS N16 C15 H151 108.907 1.50 +9VS N16 C15 H152 108.907 1.50 +9VS H151 C15 H152 107.874 3.00 +9VS C15 N16 C17 111.070 1.50 +9VS C15 N16 C22 111.070 1.50 +9VS C17 N16 C22 109.085 1.50 +9VS N16 C17 C18 110.540 1.50 +9VS N16 C17 H171 109.495 1.50 +9VS N16 C17 H172 109.495 1.50 +9VS C18 C17 H171 109.518 1.50 +9VS C18 C17 H172 109.518 1.50 +9VS H171 C17 H172 108.210 1.50 +9VS C17 C18 N19 110.944 1.50 +9VS C17 C18 H182 109.518 1.50 +9VS C17 C18 H181 109.518 1.50 +9VS N19 C18 H182 109.438 1.50 +9VS N19 C18 H181 109.438 1.50 +9VS H182 C18 H181 108.210 1.50 +9VS C18 N19 C20 110.681 1.50 +9VS C18 N19 C21 109.327 1.83 +9VS C20 N19 C21 110.681 1.50 +9VS N19 C20 H201 109.514 1.50 +9VS N19 C20 H203 109.514 1.50 +9VS N19 C20 H202 109.514 1.50 +9VS H201 C20 H203 109.444 1.72 +9VS H201 C20 H202 109.444 1.72 +9VS H203 C20 H202 109.444 1.72 +9VS N19 C21 C22 110.944 1.50 +9VS N19 C21 H212 109.438 1.50 +9VS N19 C21 H211 109.438 1.50 +9VS C22 C21 H212 109.518 1.50 +9VS C22 C21 H211 109.518 1.50 +9VS H212 C21 H211 108.210 1.50 +9VS N16 C22 C21 110.540 1.50 +9VS N16 C22 H221 109.495 1.50 +9VS N16 C22 H222 109.495 1.50 +9VS C21 C22 H221 109.518 1.50 +9VS C21 C22 H222 109.518 1.50 +9VS H221 C22 H222 108.210 1.50 +9VS C14 C23 C24 120.770 1.50 +9VS C14 C23 H231 119.668 1.50 +9VS C24 C23 H231 119.562 1.50 +9VS C11 C24 C23 121.106 1.50 +9VS C11 C24 H241 119.458 1.50 +9VS C23 C24 H241 119.435 1.50 +9VS C10 C25 N26 123.168 1.50 +9VS C10 C25 H251 118.565 1.50 +9VS N26 C25 H251 118.267 1.50 +9VS C25 N26 C27 116.762 1.50 +9VS N26 C27 N28 117.480 3.00 +9VS N26 C27 N48 124.319 2.05 +9VS N28 C27 N48 118.201 3.00 +9VS C27 N28 C29 129.169 3.00 +9VS C27 N28 H3 114.799 3.00 +9VS C29 N28 H3 116.032 3.00 +9VS C30 C29 C47 118.784 1.50 +9VS C30 C29 N28 120.608 3.00 +9VS C47 C29 N28 120.608 3.00 +9VS C29 C30 C31 120.249 1.50 +9VS C29 C30 H301 119.733 1.50 +9VS C31 C30 H301 120.017 1.50 +9VS C30 C31 C32 121.094 1.50 +9VS C30 C31 H311 119.286 1.50 +9VS C32 C31 H311 119.619 1.50 +9VS C31 C32 C33 120.735 1.50 +9VS C31 C32 C46 118.530 1.50 +9VS C33 C32 C46 120.735 1.50 +9VS C32 C33 C34 180.000 3.00 +9VS C33 C34 C35 180.000 3.00 +9VS C34 C35 N36 116.884 1.50 +9VS C34 C35 C45 120.851 1.50 +9VS N36 C35 C45 122.265 1.50 +9VS C35 N36 C37 116.920 2.25 +9VS N36 C37 C38 122.661 1.50 +9VS N36 C37 H371 118.489 1.50 +9VS C38 C37 H371 118.850 1.50 +9VS C37 C38 C39 119.749 1.50 +9VS C37 C38 H381 120.535 1.50 +9VS C39 C38 H381 119.716 1.50 +9VS C38 C39 C40 120.678 3.00 +9VS C38 C39 C45 118.644 1.50 +9VS C40 C39 C45 120.678 3.00 +9VS C39 C40 O41 110.804 1.50 +9VS C39 C40 O44 110.804 1.50 +9VS C39 C40 H401 109.773 1.50 +9VS O41 C40 O44 105.453 1.50 +9VS O41 C40 H401 109.801 1.50 +9VS O44 C40 H401 109.801 1.50 +9VS C40 O41 C42 105.504 2.35 +9VS O41 C42 C43 104.341 1.50 +9VS O41 C42 H422 110.886 1.50 +9VS O41 C42 H421 110.886 1.50 +9VS C43 C42 H422 111.021 1.50 +9VS C43 C42 H421 111.021 1.50 +9VS H422 C42 H421 109.201 2.59 +9VS C42 C43 O44 104.341 1.50 +9VS C42 C43 H432 111.021 1.50 +9VS C42 C43 H431 111.021 1.50 +9VS O44 C43 H432 110.886 1.50 +9VS O44 C43 H431 110.886 1.50 +9VS H432 C43 H431 109.201 2.59 +9VS C40 O44 C43 105.504 2.35 +9VS C35 C45 C39 119.761 1.50 +9VS C35 C45 H451 120.681 1.50 +9VS C39 C45 H451 119.558 1.50 +9VS C32 C46 C47 121.094 1.50 +9VS C32 C46 H461 119.619 1.50 +9VS C47 C46 H461 119.286 1.50 +9VS C29 C47 C46 120.249 1.50 +9VS C29 C47 H471 119.733 1.50 +9VS C46 C47 H471 120.017 1.50 +9VS C09 N48 C27 117.467 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -409,60 +507,58 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9VS sp3_sp3_101 C03 C02 O01 H011 60.000 10.0 3 -9VS const_17 C10 C11 C12 C13 180.000 10.0 2 -9VS const_75 C10 C11 C24 C23 180.000 10.0 2 -9VS const_19 C11 C12 C13 C14 0.000 10.0 2 -9VS const_24 C12 C13 C14 C15 180.000 10.0 2 -9VS sp2_sp3_8 C13 C14 C15 N16 -90.000 10.0 6 -9VS const_29 C15 C14 C23 C24 180.000 10.0 2 -9VS sp3_sp3_113 C14 C15 N16 C17 -60.000 10.0 3 -9VS sp3_sp3_47 C18 C17 N16 C15 180.000 10.0 3 -9VS sp3_sp3_119 C21 C22 N16 C15 -60.000 10.0 3 -9VS sp3_sp3_52 N16 C17 C18 N19 -60.000 10.0 3 -9VS sp3_sp3_62 C17 C18 N19 C20 180.000 10.0 3 -9VS sp3_sp3_125 H201 C20 N19 C18 -60.000 10.0 3 -9VS sp3_sp3_68 C22 C21 N19 C20 60.000 10.0 3 -9VS sp3_sp3_7 O01 C02 C03 C04 180.000 10.0 3 -9VS sp3_sp3_106 O01 C02 C05 C06 60.000 10.0 3 -9VS sp3_sp3_73 N19 C21 C22 N16 60.000 10.0 3 -9VS const_31 C14 C23 C24 C11 0.000 10.0 2 -9VS const_sp2_sp2_9 C10 C25 N26 C27 0.000 5.0 2 -9VS const_12 N28 C27 N26 C25 180.000 10.0 2 -9VS sp2_sp2_9 N26 C27 N28 C29 180.000 5.0 2 -9VS const_14 N28 C27 N48 C09 180.000 10.0 2 -9VS sp2_sp2_13 C30 C29 N28 C27 180.000 5.0 2 -9VS const_37 N28 C29 C30 C31 180.000 10.0 2 -9VS const_79 N28 C29 C47 C46 180.000 10.0 2 -9VS const_39 C29 C30 C31 C32 0.000 10.0 2 -9VS sp3_sp3_10 C02 C03 C04 C07 -60.000 10.0 3 -9VS const_44 C30 C31 C32 C33 180.000 10.0 2 -9VS other_tor_1 C34 C33 C32 C31 90.000 10.0 1 -9VS const_49 C33 C32 C46 C47 180.000 10.0 2 -9VS other_tor_3 C32 C33 C34 C35 180.000 10.0 1 -9VS other_tor_4 C33 C34 C35 N36 90.000 10.0 1 -9VS const_56 C34 C35 N36 C37 180.000 10.0 2 -9VS const_83 C34 C35 C45 C39 180.000 10.0 2 -9VS const_57 C38 C37 N36 C35 0.000 10.0 2 -9VS const_59 N36 C37 C38 C39 0.000 10.0 2 -9VS const_64 C37 C38 C39 C40 180.000 10.0 2 -9VS sp2_sp3_14 C38 C39 C40 O41 -90.000 10.0 6 -9VS const_67 C38 C39 C45 C35 0.000 10.0 2 -9VS sp3_sp3_84 C39 C40 O41 C42 180.000 10.0 3 -9VS sp3_sp3_131 C39 C40 O44 C43 60.000 10.0 3 -9VS sp3_sp3_21 C03 C04 C07 N08 -60.000 10.0 3 -9VS sp3_sp3_85 C43 C42 O41 C40 -60.000 10.0 3 -9VS sp3_sp3_88 O41 C42 C43 O44 60.000 10.0 3 -9VS sp3_sp3_97 C42 C43 O44 C40 -60.000 10.0 3 -9VS const_51 C32 C46 C47 C29 0.000 10.0 2 -9VS sp3_sp3_37 C02 C05 C06 C07 60.000 10.0 3 -9VS sp3_sp3_29 C05 C06 C07 N08 60.000 10.0 3 -9VS sp2_sp3_2 C09 N08 C07 C04 120.000 10.0 6 -9VS sp2_sp2_1 C10 C09 N08 C07 180.000 5.0 2 -9VS const_72 N08 C09 N48 C27 180.000 10.0 2 -9VS const_sp2_sp2_4 N08 C09 C10 C11 0.000 5.0 2 -9VS sp2_sp2_5 C09 C10 C11 C12 180.000 5.0 2 -9VS const_sp2_sp2_5 C09 C10 C25 N26 0.000 5.0 2 +9VS sp3_sp3_1 C03 C02 O01 H011 60.000 10.0 3 +9VS const_0 C10 C11 C12 C13 180.000 0.0 1 +9VS const_1 C10 C11 C24 C23 180.000 0.0 1 +9VS const_2 C11 C12 C13 C14 0.000 0.0 1 +9VS const_3 C12 C13 C14 C15 180.000 0.0 1 +9VS sp2_sp3_1 C13 C14 C15 N16 -90.000 20.0 6 +9VS const_4 C15 C14 C23 C24 180.000 0.0 1 +9VS sp3_sp3_2 C14 C15 N16 C17 -60.000 10.0 3 +9VS sp3_sp3_3 C18 C17 N16 C15 180.000 10.0 3 +9VS sp3_sp3_4 C21 C22 N16 C15 -60.000 10.0 3 +9VS sp3_sp3_5 N16 C17 C18 N19 -60.000 10.0 3 +9VS sp3_sp3_6 C17 C18 N19 C20 180.000 10.0 3 +9VS sp3_sp3_7 H201 C20 N19 C18 -60.000 10.0 3 +9VS sp3_sp3_8 C22 C21 N19 C20 60.000 10.0 3 +9VS sp3_sp3_9 O01 C02 C03 C04 180.000 10.0 3 +9VS sp3_sp3_10 O01 C02 C05 C06 60.000 10.0 3 +9VS sp3_sp3_11 N19 C21 C22 N16 60.000 10.0 3 +9VS const_5 C14 C23 C24 C11 0.000 0.0 1 +9VS const_6 C10 C25 N26 C27 0.000 0.0 1 +9VS const_7 N28 C27 N26 C25 180.000 0.0 1 +9VS sp2_sp2_1 N26 C27 N28 C29 180.000 5.0 2 +9VS const_8 N28 C27 N48 C09 180.000 0.0 1 +9VS sp2_sp2_2 C30 C29 N28 C27 180.000 5.0 2 +9VS const_9 N28 C29 C30 C31 180.000 0.0 1 +9VS const_10 N28 C29 C47 C46 180.000 0.0 1 +9VS const_11 C29 C30 C31 C32 0.000 0.0 1 +9VS sp3_sp3_12 C02 C03 C04 C07 -60.000 10.0 3 +9VS const_12 C30 C31 C32 C33 180.000 0.0 1 +9VS const_13 C33 C32 C46 C47 180.000 0.0 1 +9VS const_14 C34 C35 N36 C37 180.000 0.0 1 +9VS const_15 C34 C35 C45 C39 180.000 0.0 1 +9VS const_16 C38 C37 N36 C35 0.000 0.0 1 +9VS const_17 N36 C37 C38 C39 0.000 0.0 1 +9VS const_18 C37 C38 C39 C40 180.000 0.0 1 +9VS sp2_sp3_2 C38 C39 C40 O41 -90.000 20.0 6 +9VS const_19 C38 C39 C45 C35 0.000 0.0 1 +9VS sp3_sp3_13 C39 C40 O41 C42 180.000 10.0 3 +9VS sp3_sp3_14 C39 C40 O44 C43 60.000 10.0 3 +9VS sp3_sp3_15 C03 C04 C07 N08 -60.000 10.0 3 +9VS sp3_sp3_16 C43 C42 O41 C40 -60.000 10.0 3 +9VS sp3_sp3_17 O41 C42 C43 O44 60.000 10.0 3 +9VS sp3_sp3_18 C42 C43 O44 C40 -60.000 10.0 3 +9VS const_20 C32 C46 C47 C29 0.000 0.0 1 +9VS sp3_sp3_19 C02 C05 C06 C07 60.000 10.0 3 +9VS sp3_sp3_20 C05 C06 C07 N08 60.000 10.0 3 +9VS sp2_sp3_3 C09 N08 C07 C04 120.000 20.0 6 +9VS sp2_sp2_3 C10 C09 N08 C07 180.000 5.0 2 +9VS const_21 N08 C09 N48 C27 180.000 0.0 1 +9VS const_22 N08 C09 C10 C11 0.000 0.0 1 +9VS sp2_sp2_4 C09 C10 C11 C12 180.000 5.0 2 +9VS const_23 C09 C10 C25 N26 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -471,88 +567,138 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -9VS chir_1 C02 O01 C03 C05 both -9VS chir_2 C07 N08 C04 C06 both -9VS chir_3 N16 C17 C22 C15 both -9VS chir_4 N19 C18 C21 C20 both -9VS chir_5 C40 O41 O44 C39 both +9VS chir_1 C02 O01 C03 C05 both +9VS chir_2 C07 N08 C04 C06 both +9VS chir_3 N16 C17 C22 C15 both +9VS chir_4 N19 C18 C21 C20 both +9VS chir_5 C40 O41 O44 C39 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -9VS plan-1 C10 0.020 -9VS plan-1 C11 0.020 -9VS plan-1 C12 0.020 -9VS plan-1 C13 0.020 -9VS plan-1 C14 0.020 -9VS plan-1 C15 0.020 -9VS plan-1 C23 0.020 -9VS plan-1 C24 0.020 -9VS plan-1 H121 0.020 -9VS plan-1 H131 0.020 -9VS plan-1 H231 0.020 -9VS plan-1 H241 0.020 -9VS plan-2 C09 0.020 -9VS plan-2 C10 0.020 -9VS plan-2 C11 0.020 -9VS plan-2 C25 0.020 -9VS plan-2 C27 0.020 -9VS plan-2 H251 0.020 -9VS plan-2 N08 0.020 -9VS plan-2 N26 0.020 -9VS plan-2 N28 0.020 -9VS plan-2 N48 0.020 -9VS plan-3 C29 0.020 -9VS plan-3 C30 0.020 -9VS plan-3 C31 0.020 -9VS plan-3 C32 0.020 -9VS plan-3 C33 0.020 -9VS plan-3 C46 0.020 -9VS plan-3 C47 0.020 -9VS plan-3 H301 0.020 -9VS plan-3 H311 0.020 -9VS plan-3 H461 0.020 -9VS plan-3 H471 0.020 -9VS plan-3 N28 0.020 -9VS plan-4 C34 0.020 -9VS plan-4 C35 0.020 -9VS plan-4 C37 0.020 -9VS plan-4 C38 0.020 -9VS plan-4 C39 0.020 -9VS plan-4 C40 0.020 -9VS plan-4 C45 0.020 -9VS plan-4 H371 0.020 -9VS plan-4 H381 0.020 -9VS plan-4 H451 0.020 -9VS plan-4 N36 0.020 -9VS plan-5 C07 0.020 -9VS plan-5 C09 0.020 -9VS plan-5 H081 0.020 -9VS plan-5 N08 0.020 -9VS plan-6 C27 0.020 -9VS plan-6 C29 0.020 -9VS plan-6 H3 0.020 -9VS plan-6 N28 0.020 +9VS plan-1 C10 0.020 +9VS plan-1 C11 0.020 +9VS plan-1 C12 0.020 +9VS plan-1 C13 0.020 +9VS plan-1 C14 0.020 +9VS plan-1 C15 0.020 +9VS plan-1 C23 0.020 +9VS plan-1 C24 0.020 +9VS plan-1 H121 0.020 +9VS plan-1 H131 0.020 +9VS plan-1 H231 0.020 +9VS plan-1 H241 0.020 +9VS plan-2 C09 0.020 +9VS plan-2 C10 0.020 +9VS plan-2 C11 0.020 +9VS plan-2 C25 0.020 +9VS plan-2 C27 0.020 +9VS plan-2 H251 0.020 +9VS plan-2 N08 0.020 +9VS plan-2 N26 0.020 +9VS plan-2 N28 0.020 +9VS plan-2 N48 0.020 +9VS plan-3 C29 0.020 +9VS plan-3 C30 0.020 +9VS plan-3 C31 0.020 +9VS plan-3 C32 0.020 +9VS plan-3 C33 0.020 +9VS plan-3 C46 0.020 +9VS plan-3 C47 0.020 +9VS plan-3 H301 0.020 +9VS plan-3 H311 0.020 +9VS plan-3 H461 0.020 +9VS plan-3 H471 0.020 +9VS plan-3 N28 0.020 +9VS plan-4 C34 0.020 +9VS plan-4 C35 0.020 +9VS plan-4 C37 0.020 +9VS plan-4 C38 0.020 +9VS plan-4 C39 0.020 +9VS plan-4 C40 0.020 +9VS plan-4 C45 0.020 +9VS plan-4 H371 0.020 +9VS plan-4 H381 0.020 +9VS plan-4 H451 0.020 +9VS plan-4 N36 0.020 +9VS plan-5 C07 0.020 +9VS plan-5 C09 0.020 +9VS plan-5 H081 0.020 +9VS plan-5 N08 0.020 +9VS plan-6 C27 0.020 +9VS plan-6 C29 0.020 +9VS plan-6 H3 0.020 +9VS plan-6 N28 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9VS ring-1 C11 YES +9VS ring-1 C12 YES +9VS ring-1 C13 YES +9VS ring-1 C14 YES +9VS ring-1 C23 YES +9VS ring-1 C24 YES +9VS ring-2 N16 NO +9VS ring-2 C17 NO +9VS ring-2 C18 NO +9VS ring-2 N19 NO +9VS ring-2 C21 NO +9VS ring-2 C22 NO +9VS ring-3 C02 NO +9VS ring-3 C03 NO +9VS ring-3 C04 NO +9VS ring-3 C05 NO +9VS ring-3 C06 NO +9VS ring-3 C07 NO +9VS ring-4 C09 YES +9VS ring-4 C10 YES +9VS ring-4 C25 YES +9VS ring-4 N26 YES +9VS ring-4 C27 YES +9VS ring-4 N48 YES +9VS ring-5 C29 YES +9VS ring-5 C30 YES +9VS ring-5 C31 YES +9VS ring-5 C32 YES +9VS ring-5 C46 YES +9VS ring-5 C47 YES +9VS ring-6 C35 YES +9VS ring-6 N36 YES +9VS ring-6 C37 YES +9VS ring-6 C38 YES +9VS ring-6 C39 YES +9VS ring-6 C45 YES +9VS ring-7 C40 NO +9VS ring-7 O41 NO +9VS ring-7 C42 NO +9VS ring-7 C43 NO +9VS ring-7 O44 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -9VS SMILES ACDLabs 12.01 OC1CCC(CC1)Nc7c(c3ccc(CN2CCN(C)CC2)cc3)cnc(Nc6ccc(C#Cc5nccc(C4OCCO4)c5)cc6)n7 -9VS InChI InChI 1.03 InChI=1S/C38H43N7O3/c1-44-18-20-45(21-19-44)26-28-2-7-29(8-3-28)35-25-40-38(43-36(35)41-31-12-14-34(46)15-13-31)42-32-9-4-27(5-10-32)6-11-33-24-30(16-17-39-33)37-47-22-23-48-37/h2-5,7-10,16-17,24-25,31,34,37,46H,12-15,18-23,26H2,1H3,(H2,40,41,42,43)/t31-,34+ -9VS InChIKey InChI 1.03 NUKXTUWDAYJQEV-GXJRYFAHSA-N -9VS SMILES_CANONICAL CACTVS 3.385 CN1CCN(CC1)Cc2ccc(cc2)c3cnc(Nc4ccc(cc4)C#Cc5cc(ccn5)C6OCCO6)nc3N[C@H]7CC[C@@H](O)CC7 -9VS SMILES CACTVS 3.385 CN1CCN(CC1)Cc2ccc(cc2)c3cnc(Nc4ccc(cc4)C#Cc5cc(ccn5)C6OCCO6)nc3N[CH]7CC[CH](O)CC7 -9VS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CN1CCN(CC1)Cc2ccc(cc2)c3cnc(nc3NC4CCC(CC4)O)Nc5ccc(cc5)C#Cc6cc(ccn6)C7OCCO7 -9VS SMILES "OpenEye OEToolkits" 2.0.6 CN1CCN(CC1)Cc2ccc(cc2)c3cnc(nc3NC4CCC(CC4)O)Nc5ccc(cc5)C#Cc6cc(ccn6)C7OCCO7 +9VS SMILES ACDLabs 12.01 "OC1CCC(CC1)Nc7c(c3ccc(CN2CCN(C)CC2)cc3)cnc(Nc6ccc(C#Cc5nccc(C4OCCO4)c5)cc6)n7" +9VS InChI InChI 1.03 "InChI=1S/C38H43N7O3/c1-44-18-20-45(21-19-44)26-28-2-7-29(8-3-28)35-25-40-38(43-36(35)41-31-12-14-34(46)15-13-31)42-32-9-4-27(5-10-32)6-11-33-24-30(16-17-39-33)37-47-22-23-48-37/h2-5,7-10,16-17,24-25,31,34,37,46H,12-15,18-23,26H2,1H3,(H2,40,41,42,43)/t31-,34+" +9VS InChIKey InChI 1.03 NUKXTUWDAYJQEV-GXJRYFAHSA-N +9VS SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)Cc2ccc(cc2)c3cnc(Nc4ccc(cc4)C#Cc5cc(ccn5)C6OCCO6)nc3N[C@H]7CC[C@@H](O)CC7" +9VS SMILES CACTVS 3.385 "CN1CCN(CC1)Cc2ccc(cc2)c3cnc(Nc4ccc(cc4)C#Cc5cc(ccn5)C6OCCO6)nc3N[CH]7CC[CH](O)CC7" +9VS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)Cc2ccc(cc2)c3cnc(nc3NC4CCC(CC4)O)Nc5ccc(cc5)C#Cc6cc(ccn6)C7OCCO7" +9VS SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)Cc2ccc(cc2)c3cnc(nc3NC4CCC(CC4)O)Nc5ccc(cc5)C#Cc6cc(ccn6)C7OCCO7" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -9VS acedrg 243 "dictionary generator" -9VS acedrg_database 11 "data source" -9VS rdkit 2017.03.2 "Chemoinformatics tool" -9VS refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9VS acedrg 326 "dictionary generator" +9VS acedrg_database 12 "data source" +9VS rdkit 2023.03.3 "Chemoinformatics tool" +9VS servalcat 0.4.120 'optimization tool' diff --git a/9/9X4.cif b/9/9X4.cif index 1647ac32b..b8f19af4c 100644 --- a/9/9X4.cif +++ b/9/9X4.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,149 +7,214 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -9X4 9X4 (5s,7s)-N~3~-methyl-10-[3-methyl-3-(5-methyl-1,3-oxazol-2-yl)but-1-yn-1-yl]-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide NON-POLYMER 58 33 . -# +9X4 9X4 "(5s,7s)-N~3~-methyl-10-[3-methyl-3-(5-methyl-1,3-oxazol-2-yl)but-1-yn-1-yl]-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide" NON-POLYMER 58 33 . + data_comp_9X4 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9X4 C14 C CR16 0 -18.529 -6.866 25.380 -9X4 C5 C CR5 0 -18.534 -11.631 30.785 -9X4 C11 C CSP 0 -18.636 -9.465 28.045 -9X4 C7 C CT 0 -19.324 -11.570 29.526 -9X4 C8 C CH3 0 -19.052 -12.823 28.698 -9X4 C9 C CH3 0 -20.821 -11.463 29.813 -9X4 C10 C CSP 0 -18.944 -10.403 28.719 -9X4 C12 C CR6 0 -18.257 -8.294 27.298 -9X4 C13 C CR16 0 -18.895 -7.991 26.095 -9X4 C3 C CR15 0 -16.953 -11.717 32.245 -9X4 C1 C CH3 0 -18.415 -11.758 34.377 -9X4 C2 C CR5 0 -18.107 -11.715 32.929 -9X4 N4 N NRD5 0 -17.216 -11.665 30.899 -9X4 O6 O O2 0 -19.124 -11.661 32.012 -9X4 C15 C CR6 0 -17.522 -6.015 25.841 -9X4 C16 C CR6 0 -16.865 -6.309 27.055 -9X4 C17 C CR16 0 -17.247 -7.453 27.770 -9X4 C18 C CR5 0 -15.790 -5.463 27.614 -9X4 N19 N NRD5 0 -15.195 -5.759 28.763 -9X4 C20 C CR5 0 -14.249 -4.795 29.015 -9X4 C21 C CR5 0 -14.260 -3.873 27.987 -9X4 N22 N NR5 0 -15.241 -4.302 27.099 -9X4 C23 C CH1 0 -15.606 -3.622 25.850 -9X4 C24 C CH2 0 -17.124 -3.416 25.699 -9X4 C25 C CH1 0 -17.154 -4.802 25.029 -9X4 C26 C CH2 0 -15.683 -4.570 24.640 -9X4 C27 C C 0 -13.437 -2.660 27.798 -9X4 O28 O O 0 -13.967 -1.548 27.822 -9X4 N29 N NH1 0 -12.132 -2.826 27.607 -9X4 C30 C CH3 0 -11.239 -1.700 27.417 -9X4 C31 C C 0 -13.408 -4.837 30.226 -9X4 O32 O O 0 -13.219 -3.814 30.892 -9X4 N33 N NH2 0 -12.879 -6.014 30.550 -9X4 H1 H H 0 -18.966 -6.671 24.570 -9X4 H2 H H 0 -19.311 -13.612 29.206 -9X4 H3 H H 0 -18.104 -12.873 28.485 -9X4 H4 H H 0 -19.567 -12.787 27.874 -9X4 H5 H H 0 -21.311 -11.406 28.973 -9X4 H6 H H 0 -20.996 -10.665 30.342 -9X4 H7 H H 0 -21.117 -12.248 30.305 -9X4 H8 H H 0 -19.577 -8.553 25.770 -9X4 H9 H H 0 -16.086 -11.749 32.620 -9X4 H10 H H 0 -19.375 -11.842 34.503 -9X4 H11 H H 0 -18.105 -10.941 34.800 -9X4 H12 H H 0 -17.970 -12.520 34.782 -9X4 H13 H H 0 -16.823 -7.658 28.574 -9X4 H14 H H 0 -15.114 -2.789 25.612 -9X4 H15 H H 0 -17.602 -3.362 26.547 -9X4 H16 H H 0 -17.368 -2.673 25.116 -9X4 H17 H H 0 -17.709 -4.753 24.220 -9X4 H18 H H 0 -15.112 -5.357 24.716 -9X4 H19 H H 0 -15.552 -4.129 23.780 -9X4 H20 H H 0 -11.797 -3.618 27.594 -9X4 H21 H H 0 -11.540 -1.171 26.660 -9X4 H22 H H 0 -10.340 -2.023 27.247 -9X4 H23 H H 0 -11.238 -1.148 28.216 -9X4 H24 H H 0 -12.370 -6.073 31.271 -9X4 H25 H H 0 -13.038 -6.727 30.049 +9X4 C14 C1 C CR16 0 -18.584 -6.861 25.387 +9X4 C5 C2 C CR5 0 -18.698 -11.485 30.877 +9X4 C11 C3 C CSP 0 -18.668 -9.387 28.120 +9X4 C7 C4 C CT 0 -19.481 -11.466 29.595 +9X4 C8 C5 C CH3 0 -19.206 -12.767 28.821 +9X4 C9 C6 C CH3 0 -20.992 -11.281 29.842 +9X4 C10 C7 C CSP 0 -19.019 -10.322 28.777 +9X4 C12 C8 C CR6 0 -18.281 -8.243 27.325 +9X4 C13 C9 C CR16 0 -18.951 -7.954 26.143 +9X4 C3 C10 C CR15 0 -17.134 -11.368 32.363 +9X4 C1 C11 C CH3 0 -18.539 -12.001 34.443 +9X4 C2 C12 C CR5 0 -18.254 -11.719 33.016 +9X4 N4 N1 N N20 0 -17.412 -11.226 31.036 +9X4 O6 O1 O O 0 -19.260 -11.801 32.076 +9X4 C15 C13 C CR6 0 -17.544 -6.028 25.789 +9X4 C16 C14 C CR6 0 -16.847 -6.301 26.985 +9X4 C17 C15 C CR16 0 -17.244 -7.417 27.735 +9X4 C18 C16 C CR5 0 -15.721 -5.463 27.504 +9X4 N19 N2 N N20 0 -15.107 -5.778 28.627 +9X4 C20 C17 C CR5 0 -14.122 -4.855 28.875 +9X4 C21 C18 C CR5 0 -14.098 -3.920 27.825 +9X4 N22 N3 N NH0 0 -15.167 -4.304 26.986 +9X4 C23 C19 C CH1 0 -15.603 -3.713 25.739 +9X4 C24 C20 C CH2 0 -17.122 -3.431 25.552 +9X4 C25 C21 C CH1 0 -17.191 -4.848 24.920 +9X4 C26 C22 C CH2 0 -15.713 -4.635 24.490 +9X4 C27 C23 C C 0 -13.238 -2.714 27.710 +9X4 O28 O2 O O 0 -13.665 -1.696 27.157 +9X4 N29 N4 N NH1 0 -11.976 -2.774 28.157 +9X4 C30 C24 C CH3 0 -11.019 -1.683 28.179 +9X4 C31 C25 C C 0 -13.304 -5.023 30.114 +9X4 O32 O3 O O 0 -12.408 -4.219 30.407 +9X4 N33 N5 N NH2 0 -13.584 -6.081 30.874 +9X4 H1 H1 H H 0 -19.045 -6.678 24.589 +9X4 H2 H2 H H 0 -19.515 -13.532 29.339 +9X4 H3 H3 H H 0 -18.249 -12.854 28.664 +9X4 H4 H4 H H 0 -19.669 -12.747 27.964 +9X4 H5 H5 H H 0 -21.462 -11.232 28.991 +9X4 H6 H6 H H 0 -21.141 -10.457 30.338 +9X4 H7 H7 H H 0 -21.337 -12.031 30.359 +9X4 H8 H8 H H 0 -19.658 -8.508 25.855 +9X4 H9 H9 H H 0 -16.287 -11.238 32.745 +9X4 H10 H10 H H 0 -19.452 -11.744 34.649 +9X4 H11 H11 H H 0 -17.927 -11.496 35.003 +9X4 H12 H12 H H 0 -18.425 -12.950 34.615 +9X4 H13 H13 H H 0 -16.800 -7.619 28.534 +9X4 H14 H14 H H 0 -15.090 -2.912 25.504 +9X4 H15 H15 H H 0 -17.616 -3.341 26.388 +9X4 H16 H16 H H 0 -17.329 -2.698 24.941 +9X4 H17 H17 H H 0 -17.766 -4.810 24.115 +9X4 H18 H18 H H 0 -15.597 -4.180 23.634 +9X4 H19 H19 H H 0 -15.163 -5.439 24.538 +9X4 H20 H20 H H 0 -11.663 -3.515 28.433 +9X4 H21 H21 H H 0 -11.228 -1.041 27.483 +9X4 H22 H22 H H 0 -10.127 -2.034 28.030 +9X4 H23 H23 H H 0 -11.050 -1.243 29.043 +9X4 H24 H24 H H 0 -13.125 -6.218 31.605 +9X4 H25 H25 H H 0 -14.221 -6.636 30.646 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9X4 C14 C[6a](C[6a]C[6a]C[4])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>,2|C<4>} +9X4 C5 C[5a](N[5a]C[5a])(O[5a]C[5a])(CC3){1|C<4>,1|H<1>} +9X4 C11 C(C[6a]C[6a]2)(CC) +9X4 C7 C(C[5a]N[5a]O[5a])(CH3)2(CC) +9X4 C8 C(CC[5a]CC)(H)3 +9X4 C9 C(CC[5a]CC)(H)3 +9X4 C10 C(CC[5a]CC)(CC[6a]) +9X4 C12 C[6a](C[6a]C[6a]H)2(CC){1|H<1>,2|C<3>} +9X4 C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +9X4 C3 C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H){1|C<4>} +9X4 C1 C(C[5a]C[5a]O[5a])(H)3 +9X4 C2 C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CH3){1|C<4>} +9X4 N4 N[5a](C[5a]C[5a]H)(C[5a]O[5a]C){1|C<4>} +9X4 O6 O[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|H<1>} +9X4 C15 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(C[4]C[4]2H){1|C<3>,1|C<4>,1|N<2>,1|N<3>,6|H<1>} +9X4 C16 C[6a](C[6a]C[6a]C[4])(C[5a]N[5a]2)(C[6a]C[6a]H){1|C<2>,2|H<1>,3|C<3>,3|C<4>} +9X4 C17 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|N<3>} +9X4 C18 C[5a](N[5a]C[5a]C[4])(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,3|C<4>,4|C<3>} +9X4 N19 N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|C<4>,3|C<3>} +9X4 C20 C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO){1|C<3>,1|C<4>} +9X4 C21 C[5a](N[5a]C[5a]C[4])(C[5a]N[5a]C)(CNO){1|C<3>,1|H<1>,2|C<4>} +9X4 N22 N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[4]C[4]2H){1|C<4>,3|C<3>,4|H<1>} +9X4 C23 C[4](N[5a]C[5a]2)(C[4]C[4]HH)2(H){1|H<1>,1|N<2>,4|C<3>} +9X4 C24 C[4](C[4]C[6a]C[4]H)(C[4]N[5a]C[4]H)(H)2{2|H<1>,4|C<3>} +9X4 C25 C[4](C[6a]C[6a]2)(C[4]C[4]HH)2(H){1|N<3>,2|H<1>,3|C<3>} +9X4 C26 C[4](C[4]C[6a]C[4]H)(C[4]N[5a]C[4]H)(H)2{2|H<1>,4|C<3>} +9X4 C27 C(C[5a]C[5a]N[5a])(NCH)(O) +9X4 O28 O(CC[5a]N) +9X4 N29 N(CC[5a]O)(CH3)(H) +9X4 C30 C(NCH)(H)3 +9X4 C31 C(C[5a]C[5a]N[5a])(NHH)(O) +9X4 O32 O(CC[5a]N) +9X4 N33 N(CC[5a]O)(H)2 +9X4 H1 H(C[6a]C[6a]2) +9X4 H2 H(CCHH) +9X4 H3 H(CCHH) +9X4 H4 H(CCHH) +9X4 H5 H(CCHH) +9X4 H6 H(CCHH) +9X4 H7 H(CCHH) +9X4 H8 H(C[6a]C[6a]2) +9X4 H9 H(C[5a]C[5a]N[5a]) +9X4 H10 H(CC[5a]HH) +9X4 H11 H(CC[5a]HH) +9X4 H12 H(CC[5a]HH) +9X4 H13 H(C[6a]C[6a]2) +9X4 H14 H(C[4]N[5a]C[4]2) +9X4 H15 H(C[4]C[4]2H) +9X4 H16 H(C[4]C[4]2H) +9X4 H17 H(C[4]C[6a]C[4]2) +9X4 H18 H(C[4]C[4]2H) +9X4 H19 H(C[4]C[4]2H) +9X4 H20 H(NCC) +9X4 H21 H(CHHN) +9X4 H22 H(CHHN) +9X4 H23 H(CHHN) +9X4 H24 H(NCH) +9X4 H25 H(NCH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9X4 C25 C26 SINGLE n 1.541 0.0191 1.541 0.0191 -9X4 C23 C26 SINGLE n 1.541 0.0191 1.541 0.0191 -9X4 C24 C25 SINGLE n 1.541 0.0191 1.541 0.0191 -9X4 C15 C25 SINGLE n 1.505 0.0100 1.505 0.0100 -9X4 C23 C24 SINGLE n 1.541 0.0191 1.541 0.0191 -9X4 C14 C15 DOUBLE y 1.391 0.0103 1.391 0.0103 -9X4 C14 C13 SINGLE y 1.382 0.0100 1.382 0.0100 -9X4 N22 C23 SINGLE n 1.460 0.0156 1.460 0.0156 -9X4 C15 C16 SINGLE y 1.401 0.0100 1.401 0.0100 -9X4 C12 C13 DOUBLE y 1.394 0.0102 1.394 0.0102 -9X4 C27 O28 DOUBLE n 1.231 0.0100 1.231 0.0100 -9X4 C16 C18 SINGLE n 1.467 0.0102 1.467 0.0102 -9X4 C16 C17 DOUBLE y 1.392 0.0100 1.392 0.0100 -9X4 C18 N22 SINGLE y 1.374 0.0112 1.374 0.0112 -9X4 C21 N22 SINGLE y 1.379 0.0200 1.379 0.0200 -9X4 C12 C17 SINGLE y 1.394 0.0100 1.394 0.0100 -9X4 C11 C12 SINGLE n 1.440 0.0134 1.440 0.0134 -9X4 C18 N19 DOUBLE y 1.323 0.0100 1.323 0.0100 -9X4 C21 C27 SINGLE n 1.476 0.0100 1.476 0.0100 -9X4 C27 N29 SINGLE n 1.324 0.0129 1.324 0.0129 -9X4 C20 C21 DOUBLE y 1.384 0.0100 1.384 0.0100 -9X4 C11 C10 TRIPLE n 1.195 0.0100 1.195 0.0100 -9X4 N29 C30 SINGLE n 1.448 0.0100 1.448 0.0100 -9X4 N19 C20 SINGLE y 1.378 0.0125 1.378 0.0125 -9X4 C7 C10 SINGLE n 1.470 0.0133 1.470 0.0133 -9X4 C20 C31 SINGLE n 1.473 0.0147 1.473 0.0147 -9X4 C7 C8 SINGLE n 1.527 0.0111 1.527 0.0111 -9X4 C5 N4 DOUBLE y 1.332 0.0200 1.332 0.0200 -9X4 C3 N4 SINGLE y 1.371 0.0139 1.371 0.0139 -9X4 C5 C7 SINGLE n 1.486 0.0109 1.486 0.0109 -9X4 C7 C9 SINGLE n 1.527 0.0111 1.527 0.0111 -9X4 C31 O32 DOUBLE n 1.235 0.0149 1.235 0.0149 -9X4 C31 N33 SINGLE n 1.329 0.0100 1.329 0.0100 -9X4 C5 O6 SINGLE y 1.363 0.0100 1.363 0.0100 -9X4 C3 C2 DOUBLE y 1.339 0.0100 1.339 0.0100 -9X4 C2 O6 SINGLE y 1.369 0.0148 1.369 0.0148 -9X4 C1 C2 SINGLE n 1.481 0.0100 1.481 0.0100 -9X4 C14 H1 SINGLE n 1.082 0.0130 0.941 0.0163 -9X4 C8 H2 SINGLE n 1.089 0.0100 0.973 0.0148 -9X4 C8 H3 SINGLE n 1.089 0.0100 0.973 0.0148 -9X4 C8 H4 SINGLE n 1.089 0.0100 0.973 0.0148 -9X4 C9 H5 SINGLE n 1.089 0.0100 0.973 0.0148 -9X4 C9 H6 SINGLE n 1.089 0.0100 0.973 0.0148 -9X4 C9 H7 SINGLE n 1.089 0.0100 0.973 0.0148 -9X4 C13 H8 SINGLE n 1.082 0.0130 0.941 0.0168 -9X4 C3 H9 SINGLE n 1.082 0.0130 0.945 0.0116 -9X4 C1 H10 SINGLE n 1.089 0.0100 0.971 0.0130 -9X4 C1 H11 SINGLE n 1.089 0.0100 0.971 0.0130 -9X4 C1 H12 SINGLE n 1.089 0.0100 0.971 0.0130 -9X4 C17 H13 SINGLE n 1.082 0.0130 0.932 0.0100 -9X4 C23 H14 SINGLE n 1.089 0.0100 0.996 0.0100 -9X4 C24 H15 SINGLE n 1.089 0.0100 0.975 0.0189 -9X4 C24 H16 SINGLE n 1.089 0.0100 0.975 0.0189 -9X4 C25 H17 SINGLE n 1.089 0.0100 0.983 0.0200 -9X4 C26 H18 SINGLE n 1.089 0.0100 0.975 0.0189 -9X4 C26 H19 SINGLE n 1.089 0.0100 0.975 0.0189 -9X4 N29 H20 SINGLE n 1.016 0.0100 0.860 0.0100 -9X4 C30 H21 SINGLE n 1.089 0.0100 0.971 0.0198 -9X4 C30 H22 SINGLE n 1.089 0.0100 0.971 0.0198 -9X4 C30 H23 SINGLE n 1.089 0.0100 0.971 0.0198 -9X4 N33 H24 SINGLE n 1.016 0.0100 0.884 0.0200 -9X4 N33 H25 SINGLE n 1.016 0.0100 0.884 0.0200 +9X4 C25 C26 SINGLE n 1.552 0.0101 1.552 0.0101 +9X4 C23 C26 SINGLE n 1.555 0.0100 1.555 0.0100 +9X4 C24 C25 SINGLE n 1.552 0.0101 1.552 0.0101 +9X4 C15 C25 SINGLE n 1.504 0.0100 1.504 0.0100 +9X4 C23 C24 SINGLE n 1.555 0.0100 1.555 0.0100 +9X4 C14 C15 DOUBLE y 1.391 0.0100 1.391 0.0100 +9X4 C14 C13 SINGLE y 1.382 0.0100 1.382 0.0100 +9X4 N22 C23 SINGLE n 1.441 0.0100 1.441 0.0100 +9X4 C15 C16 SINGLE y 1.401 0.0100 1.401 0.0100 +9X4 C12 C13 DOUBLE y 1.393 0.0100 1.393 0.0100 +9X4 C27 O28 DOUBLE n 1.232 0.0107 1.232 0.0107 +9X4 C16 C18 SINGLE n 1.481 0.0100 1.481 0.0100 +9X4 C16 C17 DOUBLE y 1.391 0.0121 1.391 0.0121 +9X4 C18 N22 SINGLE y 1.371 0.0118 1.371 0.0118 +9X4 C21 N22 SINGLE y 1.387 0.0183 1.387 0.0183 +9X4 C12 C17 SINGLE y 1.387 0.0100 1.387 0.0100 +9X4 C11 C12 SINGLE n 1.446 0.0100 1.446 0.0100 +9X4 C18 N19 DOUBLE y 1.318 0.0100 1.318 0.0100 +9X4 C21 C27 SINGLE n 1.477 0.0100 1.477 0.0100 +9X4 C27 N29 SINGLE n 1.323 0.0145 1.323 0.0145 +9X4 C20 C21 DOUBLE y 1.393 0.0181 1.393 0.0181 +9X4 C11 C10 TRIPLE n 1.195 0.0153 1.195 0.0153 +9X4 N29 C30 SINGLE n 1.447 0.0100 1.447 0.0100 +9X4 N19 C20 SINGLE y 1.374 0.0111 1.374 0.0111 +9X4 C7 C10 SINGLE n 1.481 0.0101 1.481 0.0101 +9X4 C20 C31 SINGLE n 1.476 0.0183 1.476 0.0183 +9X4 C7 C8 SINGLE n 1.537 0.0100 1.537 0.0100 +9X4 C5 N4 DOUBLE y 1.325 0.0200 1.325 0.0200 +9X4 C3 N4 SINGLE y 1.361 0.0200 1.361 0.0200 +9X4 C5 C7 SINGLE n 1.493 0.0156 1.493 0.0156 +9X4 C7 C9 SINGLE n 1.537 0.0100 1.537 0.0100 +9X4 C31 O32 DOUBLE n 1.239 0.0100 1.239 0.0100 +9X4 C31 N33 SINGLE n 1.329 0.0100 1.329 0.0100 +9X4 C5 O6 SINGLE y 1.361 0.0100 1.361 0.0100 +9X4 C3 C2 DOUBLE y 1.341 0.0100 1.341 0.0100 +9X4 C2 O6 SINGLE y 1.378 0.0100 1.378 0.0100 +9X4 C1 C2 SINGLE n 1.482 0.0100 1.482 0.0100 +9X4 C14 H1 SINGLE n 1.085 0.0150 0.940 0.0173 +9X4 C8 H2 SINGLE n 1.092 0.0100 0.973 0.0153 +9X4 C8 H3 SINGLE n 1.092 0.0100 0.973 0.0153 +9X4 C8 H4 SINGLE n 1.092 0.0100 0.973 0.0153 +9X4 C9 H5 SINGLE n 1.092 0.0100 0.973 0.0153 +9X4 C9 H6 SINGLE n 1.092 0.0100 0.973 0.0153 +9X4 C9 H7 SINGLE n 1.092 0.0100 0.973 0.0153 +9X4 C13 H8 SINGLE n 1.085 0.0150 0.943 0.0163 +9X4 C3 H9 SINGLE n 1.085 0.0150 0.938 0.0191 +9X4 C1 H10 SINGLE n 1.092 0.0100 0.971 0.0129 +9X4 C1 H11 SINGLE n 1.092 0.0100 0.971 0.0129 +9X4 C1 H12 SINGLE n 1.092 0.0100 0.971 0.0129 +9X4 C17 H13 SINGLE n 1.085 0.0150 0.937 0.0100 +9X4 C23 H14 SINGLE n 1.092 0.0100 0.986 0.0200 +9X4 C24 H15 SINGLE n 1.092 0.0100 0.975 0.0100 +9X4 C24 H16 SINGLE n 1.092 0.0100 0.975 0.0100 +9X4 C25 H17 SINGLE n 1.092 0.0100 0.990 0.0101 +9X4 C26 H18 SINGLE n 1.092 0.0100 0.975 0.0100 +9X4 C26 H19 SINGLE n 1.092 0.0100 0.975 0.0100 +9X4 N29 H20 SINGLE n 1.013 0.0120 0.853 0.0200 +9X4 C30 H21 SINGLE n 1.092 0.0100 0.970 0.0200 +9X4 C30 H22 SINGLE n 1.092 0.0100 0.970 0.0200 +9X4 C30 H23 SINGLE n 1.092 0.0100 0.970 0.0200 +9X4 N33 H24 SINGLE n 1.013 0.0120 0.874 0.0200 +9X4 N33 H25 SINGLE n 1.013 0.0120 0.874 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -158,116 +222,117 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9X4 C15 C14 C13 120.805 1.50 -9X4 C15 C14 H1 119.577 1.50 -9X4 C13 C14 H1 119.618 1.50 -9X4 N4 C5 C7 127.126 3.00 -9X4 N4 C5 O6 111.780 1.50 -9X4 C7 C5 O6 121.094 1.50 -9X4 C12 C11 C10 176.822 1.59 -9X4 C10 C7 C8 110.326 2.62 -9X4 C10 C7 C5 111.869 1.50 -9X4 C10 C7 C9 110.326 2.62 -9X4 C8 C7 C5 110.747 2.16 -9X4 C8 C7 C9 110.452 1.50 -9X4 C5 C7 C9 110.747 2.16 -9X4 C7 C8 H2 109.548 1.50 -9X4 C7 C8 H3 109.548 1.50 -9X4 C7 C8 H4 109.548 1.50 -9X4 H2 C8 H3 109.335 1.50 -9X4 H2 C8 H4 109.335 1.50 -9X4 H3 C8 H4 109.335 1.50 -9X4 C7 C9 H5 109.548 1.50 -9X4 C7 C9 H6 109.548 1.50 -9X4 C7 C9 H7 109.548 1.50 -9X4 H5 C9 H6 109.335 1.50 -9X4 H5 C9 H7 109.335 1.50 -9X4 H6 C9 H7 109.335 1.50 -9X4 C11 C10 C7 180.000 3.00 -9X4 C13 C12 C17 119.458 1.50 -9X4 C13 C12 C11 120.235 1.50 -9X4 C17 C12 C11 120.308 1.50 -9X4 C14 C13 C12 120.434 1.50 -9X4 C14 C13 H8 119.741 1.50 -9X4 C12 C13 H8 119.825 1.50 -9X4 N4 C3 C2 108.833 1.50 -9X4 N4 C3 H9 124.848 1.50 -9X4 C2 C3 H9 126.319 1.54 -9X4 C2 C1 H10 109.556 1.50 -9X4 C2 C1 H11 109.556 1.50 -9X4 C2 C1 H12 109.556 1.50 -9X4 H10 C1 H11 109.377 1.50 -9X4 H10 C1 H12 109.377 1.50 -9X4 H11 C1 H12 109.377 1.50 -9X4 C3 C2 O6 106.397 1.50 -9X4 C3 C2 C1 133.383 3.00 -9X4 O6 C2 C1 120.220 1.50 -9X4 C5 N4 C3 106.335 1.65 -9X4 C5 O6 C2 106.655 1.75 -9X4 C25 C15 C14 120.468 1.66 -9X4 C25 C15 C16 120.373 1.78 -9X4 C14 C15 C16 119.160 1.50 -9X4 C15 C16 C18 121.320 1.90 -9X4 C15 C16 C17 119.888 1.61 -9X4 C18 C16 C17 118.792 1.54 -9X4 C16 C17 C12 120.256 1.50 -9X4 C16 C17 H13 119.570 1.50 -9X4 C12 C17 H13 120.174 1.50 -9X4 C16 C18 N22 127.447 1.75 -9X4 C16 C18 N19 122.822 1.95 -9X4 N22 C18 N19 109.731 1.50 -9X4 C18 N19 C20 107.031 1.50 -9X4 C21 C20 N19 109.580 1.50 -9X4 C21 C20 C31 129.214 3.00 -9X4 N19 C20 C31 121.206 2.60 -9X4 N22 C21 C27 122.208 2.17 -9X4 N22 C21 C20 106.359 1.63 -9X4 C27 C21 C20 131.432 3.00 -9X4 C23 N22 C18 126.351 3.00 -9X4 C23 N22 C21 126.351 3.00 -9X4 C18 N22 C21 107.299 1.50 -9X4 C26 C23 C24 87.816 1.50 -9X4 C26 C23 N22 109.471 3.00 -9X4 C26 C23 H14 109.613 1.50 -9X4 C24 C23 N22 109.471 3.00 -9X4 C24 C23 H14 109.613 1.50 -9X4 N22 C23 H14 109.471 3.00 -9X4 C25 C24 C23 89.015 2.00 -9X4 C25 C24 H15 114.196 2.65 -9X4 C25 C24 H16 114.196 2.65 -9X4 C23 C24 H15 113.753 1.84 -9X4 C23 C24 H16 113.753 1.84 -9X4 H15 C24 H16 110.546 1.50 -9X4 C26 C25 C24 87.816 1.50 -9X4 C26 C25 C15 120.084 1.50 -9X4 C26 C25 H17 108.797 1.50 -9X4 C24 C25 C15 120.084 1.50 -9X4 C24 C25 H17 108.797 1.50 -9X4 C15 C25 H17 109.575 1.50 -9X4 C25 C26 C23 89.015 2.00 -9X4 C25 C26 H18 114.196 2.65 -9X4 C25 C26 H19 114.196 2.65 -9X4 C23 C26 H18 113.753 1.84 -9X4 C23 C26 H19 113.753 1.84 -9X4 H18 C26 H19 110.546 1.50 -9X4 O28 C27 C21 120.634 1.84 -9X4 O28 C27 N29 122.076 1.50 -9X4 C21 C27 N29 117.290 2.07 -9X4 C27 N29 C30 121.101 1.96 -9X4 C27 N29 H20 120.081 1.50 -9X4 C30 N29 H20 118.818 1.50 -9X4 N29 C30 H21 109.483 1.50 -9X4 N29 C30 H22 109.483 1.50 -9X4 N29 C30 H23 109.483 1.50 -9X4 H21 C30 H22 109.279 1.79 -9X4 H21 C30 H23 109.279 1.79 -9X4 H22 C30 H23 109.279 1.79 -9X4 C20 C31 O32 120.695 1.50 -9X4 C20 C31 N33 116.435 1.62 -9X4 O32 C31 N33 122.869 1.50 -9X4 C31 N33 H24 119.305 2.54 -9X4 C31 N33 H25 119.305 2.54 -9X4 H24 N33 H25 121.391 3.00 +9X4 C15 C14 C13 121.003 1.50 +9X4 C15 C14 H1 119.505 1.50 +9X4 C13 C14 H1 119.493 1.50 +9X4 N4 C5 C7 127.298 3.00 +9X4 N4 C5 O6 111.297 1.50 +9X4 C7 C5 O6 121.404 1.76 +9X4 C12 C11 C10 180.000 3.00 +9X4 C10 C7 C8 109.341 1.50 +9X4 C10 C7 C5 110.385 3.00 +9X4 C10 C7 C9 109.341 1.50 +9X4 C8 C7 C5 111.290 3.00 +9X4 C8 C7 C9 110.319 1.78 +9X4 C5 C7 C9 111.290 3.00 +9X4 C7 C8 H2 109.510 1.50 +9X4 C7 C8 H3 109.510 1.50 +9X4 C7 C8 H4 109.510 1.50 +9X4 H2 C8 H3 109.305 1.82 +9X4 H2 C8 H4 109.305 1.82 +9X4 H3 C8 H4 109.305 1.82 +9X4 C7 C9 H5 109.510 1.50 +9X4 C7 C9 H6 109.510 1.50 +9X4 C7 C9 H7 109.510 1.50 +9X4 H5 C9 H6 109.305 1.82 +9X4 H5 C9 H7 109.305 1.82 +9X4 H6 C9 H7 109.305 1.82 +9X4 C11 C10 C7 180.000 3.00 +9X4 C13 C12 C17 118.765 1.50 +9X4 C13 C12 C11 120.604 1.50 +9X4 C17 C12 C11 120.632 1.67 +9X4 C14 C13 C12 120.563 1.50 +9X4 C14 C13 H8 119.713 1.50 +9X4 C12 C13 H8 119.724 1.50 +9X4 N4 C3 C2 108.455 1.50 +9X4 N4 C3 H9 125.160 3.00 +9X4 C2 C3 H9 126.384 1.50 +9X4 C2 C1 H10 109.569 1.50 +9X4 C2 C1 H11 109.569 1.50 +9X4 C2 C1 H12 109.569 1.50 +9X4 H10 C1 H11 109.353 1.99 +9X4 H10 C1 H12 109.353 1.99 +9X4 H11 C1 H12 109.353 1.99 +9X4 C3 C2 O6 106.114 1.50 +9X4 C3 C2 C1 133.303 2.44 +9X4 O6 C2 C1 120.583 1.50 +9X4 C5 N4 C3 107.823 3.00 +9X4 C5 O6 C2 106.310 3.00 +9X4 C25 C15 C14 120.336 3.00 +9X4 C25 C15 C16 120.320 3.00 +9X4 C14 C15 C16 119.343 1.50 +9X4 C15 C16 C18 121.426 3.00 +9X4 C15 C16 C17 119.865 3.00 +9X4 C18 C16 C17 118.709 2.39 +9X4 C16 C17 C12 120.462 1.50 +9X4 C16 C17 H13 119.762 1.50 +9X4 C12 C17 H13 119.777 1.50 +9X4 C16 C18 N22 127.348 2.60 +9X4 C16 C18 N19 122.713 3.00 +9X4 N22 C18 N19 109.940 1.50 +9X4 C18 N19 C20 107.159 1.50 +9X4 C21 C20 N19 108.993 1.50 +9X4 C21 C20 C31 130.043 3.00 +9X4 N19 C20 C31 120.964 3.00 +9X4 N22 C21 C27 125.002 3.00 +9X4 N22 C21 C20 106.596 2.29 +9X4 C27 C21 C20 128.401 3.00 +9X4 C23 N22 C18 126.344 3.00 +9X4 C23 N22 C21 126.344 3.00 +9X4 C18 N22 C21 107.312 1.50 +9X4 C26 C23 C24 88.064 1.50 +9X4 C26 C23 N22 118.915 3.00 +9X4 C26 C23 H14 109.040 1.50 +9X4 C24 C23 N22 118.915 3.00 +9X4 C24 C23 H14 109.040 1.50 +9X4 N22 C23 H14 111.103 1.50 +9X4 C25 C24 C23 88.418 1.50 +9X4 C25 C24 H15 113.960 1.50 +9X4 C25 C24 H16 113.960 1.50 +9X4 C23 C24 H15 113.833 1.50 +9X4 C23 C24 H16 113.833 1.50 +9X4 H15 C24 H16 110.656 1.67 +9X4 C26 C25 C24 88.005 1.50 +9X4 C26 C25 C15 120.575 2.54 +9X4 C26 C25 H17 108.504 1.50 +9X4 C24 C25 C15 120.575 2.54 +9X4 C24 C25 H17 108.504 1.50 +9X4 C15 C25 H17 109.364 1.77 +9X4 C25 C26 C23 88.418 1.50 +9X4 C25 C26 H18 113.960 1.50 +9X4 C25 C26 H19 113.960 1.50 +9X4 C23 C26 H18 113.833 1.50 +9X4 C23 C26 H19 113.833 1.50 +9X4 H18 C26 H19 110.656 1.67 +9X4 O28 C27 C21 121.513 3.00 +9X4 O28 C27 N29 121.523 2.10 +9X4 C21 C27 N29 116.964 3.00 +9X4 C27 N29 C30 121.227 3.00 +9X4 C27 N29 H20 120.245 1.50 +9X4 C30 N29 H20 118.528 2.52 +9X4 N29 C30 H21 109.482 1.50 +9X4 N29 C30 H22 109.482 1.50 +9X4 N29 C30 H23 109.482 1.50 +9X4 H21 C30 H22 109.325 3.00 +9X4 H21 C30 H23 109.325 3.00 +9X4 H22 C30 H23 109.325 3.00 +9X4 C20 C31 O32 121.260 1.50 +9X4 C20 C31 N33 115.707 1.50 +9X4 O32 C31 N33 123.032 1.50 +9X4 C31 N33 H24 119.684 2.87 +9X4 C31 N33 H25 119.684 2.87 +9X4 H24 N33 H25 120.632 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -278,40 +343,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9X4 const_sp2_sp2_2 C13 C14 C15 C25 180.000 5.0 2 -9X4 const_45 C12 C13 C14 C15 0.000 10.0 2 -9X4 sp2_sp3_25 C3 C2 C1 H10 150.000 10.0 6 -9X4 const_44 C1 C2 O6 C5 180.000 10.0 2 -9X4 const_sp2_sp2_8 C25 C15 C16 C18 0.000 5.0 2 -9X4 sp2_sp3_2 C14 C15 C25 C26 -90.000 10.0 6 -9X4 const_sp2_sp2_9 C15 C16 C17 C12 0.000 5.0 2 -9X4 sp2_sp2_1 C15 C16 C18 N22 180.000 5.0 2 -9X4 const_50 C16 C18 N19 C20 180.000 10.0 2 -9X4 const_24 C16 C18 N22 C23 0.000 10.0 2 -9X4 const_34 C31 C20 N19 C18 180.000 10.0 2 -9X4 const_32 C31 C20 C21 C27 0.000 10.0 2 -9X4 sp2_sp2_14 C21 C20 C31 O32 0.000 5.0 2 -9X4 const_36 C7 C5 N4 C3 180.000 10.0 2 -9X4 const_52 C7 C5 O6 C2 180.000 10.0 2 -9X4 sp2_sp3_20 N4 C5 C7 C10 -90.000 10.0 6 -9X4 const_28 C27 C21 N22 C23 0.000 10.0 2 -9X4 sp2_sp2_6 N22 C21 C27 O28 0.000 5.0 2 -9X4 sp2_sp3_8 C18 N22 C23 C26 -90.000 10.0 6 -9X4 sp3_sp3_28 C26 C23 C24 C25 180.000 10.0 3 -9X4 sp3_sp3_1 C24 C23 C26 C25 60.000 10.0 3 -9X4 sp3_sp3_19 C23 C24 C25 C26 60.000 10.0 3 -9X4 sp3_sp3_10 C24 C25 C26 C23 -60.000 10.0 3 -9X4 sp2_sp2_11 O28 C27 N29 C30 0.000 5.0 2 -9X4 sp2_sp3_13 C27 N29 C30 H21 0.000 10.0 6 -9X4 other_tor_3 C7 C10 C11 C12 180.000 10.0 1 -9X4 other_tor_1 C10 C11 C12 C13 90.000 10.0 1 -9X4 sp2_sp2_19 O32 C31 N33 H24 0.000 5.0 2 -9X4 sp3_sp3_37 C10 C7 C8 H2 180.000 10.0 3 -9X4 sp3_sp3_49 C10 C7 C9 H5 60.000 10.0 3 -9X4 const_15 C11 C12 C17 C16 180.000 10.0 2 -9X4 const_19 C11 C12 C13 C14 180.000 10.0 2 -9X4 const_41 C1 C2 C3 N4 180.000 10.0 2 -9X4 const_37 C2 C3 N4 C5 0.000 10.0 2 +9X4 const_0 C13 C14 C15 C25 180.000 0.0 1 +9X4 const_1 C12 C13 C14 C15 0.000 0.0 1 +9X4 sp2_sp3_1 C3 C2 C1 H10 150.000 20.0 6 +9X4 const_2 C1 C2 O6 C5 180.000 0.0 1 +9X4 const_3 C25 C15 C16 C18 0.000 0.0 1 +9X4 sp2_sp3_2 C14 C15 C25 C26 -90.000 20.0 6 +9X4 const_4 C15 C16 C17 C12 0.000 0.0 1 +9X4 sp2_sp2_1 C15 C16 C18 N22 180.000 5.0 2 +9X4 const_5 C16 C18 N19 C20 180.000 0.0 1 +9X4 const_6 C16 C18 N22 C23 0.000 0.0 1 +9X4 const_7 C31 C20 N19 C18 180.000 0.0 1 +9X4 const_8 C31 C20 C21 C27 0.000 0.0 1 +9X4 sp2_sp2_2 C21 C20 C31 O32 0.000 5.0 2 +9X4 const_9 C7 C5 N4 C3 180.000 0.0 1 +9X4 const_10 C7 C5 O6 C2 180.000 0.0 1 +9X4 sp2_sp3_3 N4 C5 C7 C10 -90.000 20.0 6 +9X4 const_11 C27 C21 N22 C23 0.000 0.0 1 +9X4 sp2_sp2_3 N22 C21 C27 O28 0.000 5.0 2 +9X4 sp2_sp3_4 C18 N22 C23 C26 -90.000 20.0 6 +9X4 sp3_sp3_1 C26 C23 C24 C25 180.000 10.0 3 +9X4 sp3_sp3_2 C24 C23 C26 C25 60.000 10.0 3 +9X4 sp3_sp3_3 C23 C24 C25 C26 60.000 10.0 3 +9X4 sp3_sp3_4 C24 C25 C26 C23 -60.000 10.0 3 +9X4 sp2_sp2_4 O28 C27 N29 C30 0.000 5.0 2 +9X4 sp2_sp3_5 C27 N29 C30 H21 0.000 20.0 6 +9X4 sp2_sp2_5 O32 C31 N33 H24 0.000 5.0 2 +9X4 sp3_sp3_5 C10 C7 C8 H2 180.000 10.0 3 +9X4 sp3_sp3_6 C10 C7 C9 H5 60.000 10.0 3 +9X4 const_12 C11 C12 C17 C16 180.000 0.0 1 +9X4 const_13 C11 C12 C13 C14 180.000 0.0 1 +9X4 const_14 C1 C2 C3 N4 180.000 0.0 1 +9X4 const_15 C2 C3 N4 C5 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -320,78 +384,107 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -9X4 chir_1 C7 C5 C10 C8 both -9X4 chir_2 C23 N22 C26 C24 both -9X4 chir_3 C25 C15 C26 C24 both +9X4 chir_1 C7 C5 C10 C8 both +9X4 chir_2 C23 N22 C26 C24 both +9X4 chir_3 C25 C15 C26 C24 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -9X4 plan-1 C11 0.020 -9X4 plan-1 C12 0.020 -9X4 plan-1 C13 0.020 -9X4 plan-1 C14 0.020 -9X4 plan-1 C15 0.020 -9X4 plan-1 C16 0.020 -9X4 plan-1 C17 0.020 -9X4 plan-1 C18 0.020 -9X4 plan-1 C25 0.020 -9X4 plan-1 H1 0.020 -9X4 plan-1 H13 0.020 -9X4 plan-1 H8 0.020 -9X4 plan-2 C1 0.020 -9X4 plan-2 C2 0.020 -9X4 plan-2 C3 0.020 -9X4 plan-2 C5 0.020 -9X4 plan-2 C7 0.020 -9X4 plan-2 H9 0.020 -9X4 plan-2 N4 0.020 -9X4 plan-2 O6 0.020 -9X4 plan-3 C16 0.020 -9X4 plan-3 C18 0.020 -9X4 plan-3 C20 0.020 -9X4 plan-3 C21 0.020 -9X4 plan-3 C23 0.020 -9X4 plan-3 C27 0.020 -9X4 plan-3 C31 0.020 -9X4 plan-3 N19 0.020 -9X4 plan-3 N22 0.020 -9X4 plan-4 C21 0.020 -9X4 plan-4 C27 0.020 -9X4 plan-4 N29 0.020 -9X4 plan-4 O28 0.020 -9X4 plan-5 C27 0.020 -9X4 plan-5 C30 0.020 -9X4 plan-5 H20 0.020 -9X4 plan-5 N29 0.020 -9X4 plan-6 C20 0.020 -9X4 plan-6 C31 0.020 -9X4 plan-6 N33 0.020 -9X4 plan-6 O32 0.020 -9X4 plan-7 C31 0.020 -9X4 plan-7 H24 0.020 -9X4 plan-7 H25 0.020 -9X4 plan-7 N33 0.020 +9X4 plan-1 C11 0.020 +9X4 plan-1 C12 0.020 +9X4 plan-1 C13 0.020 +9X4 plan-1 C14 0.020 +9X4 plan-1 C15 0.020 +9X4 plan-1 C16 0.020 +9X4 plan-1 C17 0.020 +9X4 plan-1 C18 0.020 +9X4 plan-1 C25 0.020 +9X4 plan-1 H1 0.020 +9X4 plan-1 H13 0.020 +9X4 plan-1 H8 0.020 +9X4 plan-2 C1 0.020 +9X4 plan-2 C2 0.020 +9X4 plan-2 C3 0.020 +9X4 plan-2 C5 0.020 +9X4 plan-2 C7 0.020 +9X4 plan-2 H9 0.020 +9X4 plan-2 N4 0.020 +9X4 plan-2 O6 0.020 +9X4 plan-3 C16 0.020 +9X4 plan-3 C18 0.020 +9X4 plan-3 C20 0.020 +9X4 plan-3 C21 0.020 +9X4 plan-3 C23 0.020 +9X4 plan-3 C27 0.020 +9X4 plan-3 C31 0.020 +9X4 plan-3 N19 0.020 +9X4 plan-3 N22 0.020 +9X4 plan-4 C21 0.020 +9X4 plan-4 C27 0.020 +9X4 plan-4 N29 0.020 +9X4 plan-4 O28 0.020 +9X4 plan-5 C27 0.020 +9X4 plan-5 C30 0.020 +9X4 plan-5 H20 0.020 +9X4 plan-5 N29 0.020 +9X4 plan-6 C20 0.020 +9X4 plan-6 C31 0.020 +9X4 plan-6 N33 0.020 +9X4 plan-6 O32 0.020 +9X4 plan-7 C31 0.020 +9X4 plan-7 H24 0.020 +9X4 plan-7 H25 0.020 +9X4 plan-7 N33 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9X4 ring-1 C14 YES +9X4 ring-1 C12 YES +9X4 ring-1 C13 YES +9X4 ring-1 C15 YES +9X4 ring-1 C16 YES +9X4 ring-1 C17 YES +9X4 ring-2 C5 YES +9X4 ring-2 C3 YES +9X4 ring-2 C2 YES +9X4 ring-2 N4 YES +9X4 ring-2 O6 YES +9X4 ring-3 C18 YES +9X4 ring-3 N19 YES +9X4 ring-3 C20 YES +9X4 ring-3 C21 YES +9X4 ring-3 N22 YES +9X4 ring-4 C23 NO +9X4 ring-4 C24 NO +9X4 ring-4 C25 NO +9X4 ring-4 C26 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -9X4 SMILES ACDLabs 12.01 c5c2c(c1nc(C(=O)N)c(n1C3CC2C3)C(NC)=O)cc(C#CC(c4oc(cn4)C)(C)C)c5 -9X4 InChI InChI 1.03 InChI=1S/C25H25N5O3/c1-13-12-28-24(33-13)25(2,3)8-7-14-5-6-17-15-10-16(11-15)30-20(23(32)27-4)19(21(26)31)29-22(30)18(17)9-14/h5-6,9,12,15-16H,10-11H2,1-4H3,(H2,26,31)(H,27,32)/t15-,16+ -9X4 InChIKey InChI 1.03 BVQAJAHFWBYNPF-IYBDPMFKSA-N -9X4 SMILES_CANONICAL CACTVS 3.385 CNC(=O)c1n2C3CC(C3)c4ccc(cc4c2nc1C(N)=O)C#CC(C)(C)c5oc(C)cn5 -9X4 SMILES CACTVS 3.385 CNC(=O)c1n2C3CC(C3)c4ccc(cc4c2nc1C(N)=O)C#CC(C)(C)c5oc(C)cn5 -9X4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1cnc(o1)C(C)(C)C#Cc2ccc3c(c2)-c4nc(c(n4C5CC3C5)C(=O)NC)C(=O)N -9X4 SMILES "OpenEye OEToolkits" 2.0.6 Cc1cnc(o1)C(C)(C)C#Cc2ccc3c(c2)-c4nc(c(n4C5CC3C5)C(=O)NC)C(=O)N +9X4 SMILES ACDLabs 12.01 "c5c2c(c1nc(C(=O)N)c(n1C3CC2C3)C(NC)=O)cc(C#CC(c4oc(cn4)C)(C)C)c5" +9X4 InChI InChI 1.03 "InChI=1S/C25H25N5O3/c1-13-12-28-24(33-13)25(2,3)8-7-14-5-6-17-15-10-16(11-15)30-20(23(32)27-4)19(21(26)31)29-22(30)18(17)9-14/h5-6,9,12,15-16H,10-11H2,1-4H3,(H2,26,31)(H,27,32)/t15-,16+" +9X4 InChIKey InChI 1.03 BVQAJAHFWBYNPF-IYBDPMFKSA-N +9X4 SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1n2C3CC(C3)c4ccc(cc4c2nc1C(N)=O)C#CC(C)(C)c5oc(C)cn5" +9X4 SMILES CACTVS 3.385 "CNC(=O)c1n2C3CC(C3)c4ccc(cc4c2nc1C(N)=O)C#CC(C)(C)c5oc(C)cn5" +9X4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cnc(o1)C(C)(C)C#Cc2ccc3c(c2)-c4nc(c(n4C5CC3C5)C(=O)NC)C(=O)N" +9X4 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cnc(o1)C(C)(C)C#Cc2ccc3c(c2)-c4nc(c(n4C5CC3C5)C(=O)NC)C(=O)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -9X4 acedrg 243 "dictionary generator" -9X4 acedrg_database 11 "data source" -9X4 rdkit 2017.03.2 "Chemoinformatics tool" -9X4 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9X4 acedrg 326 "dictionary generator" +9X4 acedrg_database 12 "data source" +9X4 rdkit 2023.03.3 "Chemoinformatics tool" +9X4 servalcat 0.4.120 'optimization tool' diff --git a/9/9ZJ.cif b/9/9ZJ.cif index 81fab7f58..b2bcbcf4e 100644 --- a/9/9ZJ.cif +++ b/9/9ZJ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,99 +7,140 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -9ZJ 9ZJ (2R,4S)-6-chloro-4-(cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazine NON-POLYMER 34 21 . -# +9ZJ 9ZJ "(2R,4S)-6-chloro-4-(cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazine" NON-POLYMER 34 21 . + data_comp_9ZJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9ZJ CAK C CH2 0 1.962 -5.200 -1.395 -9ZJ CAL C CH2 0 2.603 -6.268 -0.598 -9ZJ CAS C CH1 0 1.566 -6.637 -1.631 -9ZJ CAF C CSP 0 1.997 -7.294 -2.847 -9ZJ CAG C CSP 0 2.437 -7.841 -3.819 -9ZJ CAU C CT 0 3.073 -8.517 -4.970 -9ZJ CAT C CT 0 2.126 -9.624 -5.468 -9ZJ FAC F F 0 2.526 -10.137 -6.626 -9ZJ FAD F F 0 2.049 -10.638 -4.611 -9ZJ FAB F F 0 0.881 -9.196 -5.649 -9ZJ OAN O O2 0 4.229 -9.234 -4.473 -9ZJ CAR C CH1 0 5.530 -8.653 -4.633 -9ZJ CAA C CH3 0 5.766 -7.642 -3.535 -9ZJ NAM N NR6 0 5.723 -8.052 -5.952 -9ZJ CAP C CR66 0 4.710 -7.310 -6.493 -9ZJ CAQ C CR66 0 3.387 -7.494 -6.050 -9ZJ CAJ C CR16 0 2.382 -6.703 -6.621 -9ZJ CAO C CR6 0 2.690 -5.774 -7.602 -9ZJ CL CL CL 0 1.418 -4.812 -8.299 -9ZJ CAH C CR16 0 3.988 -5.595 -8.038 -9ZJ CAI C CR16 0 5.002 -6.361 -7.484 -9ZJ H1 H H 0 1.304 -4.625 -0.950 -9ZJ H2 H H 0 2.493 -4.765 -2.094 -9ZJ H3 H H 0 3.534 -6.498 -0.801 -9ZJ H4 H H 0 2.345 -6.359 0.343 -9ZJ H5 H H 0 0.699 -6.914 -1.304 -9ZJ H6 H H 0 6.197 -9.374 -4.510 -9ZJ H7 H H 0 5.524 -8.030 -2.684 -9ZJ H8 H H 0 5.228 -6.855 -3.695 -9ZJ H9 H H 0 6.700 -7.394 -3.522 -9ZJ H10 H H 0 6.462 -8.168 -6.373 -9ZJ H11 H H 0 1.491 -6.806 -6.340 -9ZJ H12 H H 0 4.184 -4.960 -8.705 -9ZJ H13 H H 0 5.885 -6.243 -7.777 +9ZJ CAK C1 C CH2 0 3.403 2.781 0.778 +9ZJ CAL C2 C CH2 0 4.338 1.760 0.266 +9ZJ CAS C3 C CH1 0 3.114 2.102 -0.524 +9ZJ CAF C4 C CSP 0 2.035 1.159 -0.619 +9ZJ CAG C5 C CSP 0 1.144 0.361 -0.679 +9ZJ CAU C6 C CT 0 0.063 -0.646 -0.714 +9ZJ CAT C7 C CT 0 0.724 -2.034 -1.040 +9ZJ FAC F1 F F 0 1.773 -2.282 -0.262 +9ZJ FAD F2 F F 0 1.155 -2.092 -2.295 +9ZJ FAB F3 F F 0 -0.126 -3.039 -0.873 +9ZJ OAN O1 O O2 0 -0.725 -0.339 -1.862 +9ZJ CAR C8 C CH1 0 -2.134 -0.604 -1.913 +9ZJ CAA C9 C CH3 0 -2.726 0.444 -2.833 +9ZJ NAM N1 N NH1 0 -2.781 -0.601 -0.597 +9ZJ CAP C10 C CR66 0 -2.071 -0.640 0.619 +9ZJ CAQ C11 C CR66 0 -0.666 -0.667 0.623 +9ZJ CAJ C12 C CR16 0 -0.008 -0.707 1.853 +9ZJ CAO C13 C CR6 0 -0.727 -0.722 3.031 +9ZJ CL CL1 CL CL 0 0.124 -0.773 4.550 +9ZJ CAH C14 C CR16 0 -2.107 -0.697 3.031 +9ZJ CAI C15 C CR16 0 -2.785 -0.656 1.827 +9ZJ H1 H1 H H 0 2.846 2.544 1.552 +9ZJ H2 H2 H H 0 3.691 3.719 0.752 +9ZJ H3 H3 H H 0 4.361 0.890 0.721 +9ZJ H4 H4 H H 0 5.206 2.065 -0.079 +9ZJ H5 H5 H H 0 3.268 2.652 -1.338 +9ZJ H6 H6 H H 0 -2.265 -1.484 -2.329 +9ZJ H7 H7 H H 0 -2.274 0.411 -3.693 +9ZJ H8 H8 H H 0 -2.609 1.324 -2.439 +9ZJ H9 H9 H H 0 -3.674 0.267 -2.958 +9ZJ H10 H10 H H 0 -3.648 -0.592 -0.568 +9ZJ H11 H11 H H 0 0.933 -0.727 1.877 +9ZJ H12 H12 H H 0 -2.581 -0.708 3.844 +9ZJ H13 H13 H H 0 -3.724 -0.639 1.820 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9ZJ CAK C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +9ZJ CAL C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +9ZJ CAS C[3](C[3]C[3]HH)2(CC)(H) +9ZJ CAF C(C[3]C[3]2H)(CC[6]) +9ZJ CAG C(C[6]C[6,6a]O[6]C)(CC[3]) +9ZJ CAU C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CF3)(CC){1|C<4>,1|N<3>,2|C<3>,2|H<1>} +9ZJ CAT C(C[6]C[6,6a]O[6]C)(F)3 +9ZJ FAC F(CC[6]FF) +9ZJ FAD F(CC[6]FF) +9ZJ FAB F(CC[6]FF) +9ZJ OAN O[6](C[6]C[6,6a]CC)(C[6]N[6]CH){1|H<1>,2|C<3>} +9ZJ CAR C[6](N[6]C[6,6a]H)(O[6]C[6])(CH3)(H){1|C<2>,1|C<4>,2|C<3>} +9ZJ CAA C(C[6]N[6]O[6]H)(H)3 +9ZJ NAM N[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CH)(H){1|C<4>,1|H<1>,2|C<3>} +9ZJ CAP C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(N[6]C[6]H){1|C<2>,1|C<3>,1|O<2>,2|C<4>,3|H<1>} +9ZJ CAQ C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(C[6]O[6]CC){1|Cl<1>,1|C<3>,1|C<4>,2|H<1>} +9ZJ CAJ C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]Cl)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<2>} +9ZJ CAO C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(Cl){1|C<3>,1|C<4>,1|H<1>} +9ZJ CL Cl(C[6a]C[6a]2) +9ZJ CAH C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]Cl)(H){1|C<3>,1|H<1>,1|N<3>} +9ZJ CAI C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|H<1>,2|C<4>} +9ZJ H1 H(C[3]C[3]2H) +9ZJ H2 H(C[3]C[3]2H) +9ZJ H3 H(C[3]C[3]2H) +9ZJ H4 H(C[3]C[3]2H) +9ZJ H5 H(C[3]C[3]2C) +9ZJ H6 H(C[6]N[6]O[6]C) +9ZJ H7 H(CC[6]HH) +9ZJ H8 H(CC[6]HH) +9ZJ H9 H(CC[6]HH) +9ZJ H10 H(N[6]C[6,6a]C[6]) +9ZJ H11 H(C[6a]C[6,6a]C[6a]) +9ZJ H12 H(C[6a]C[6a]2) +9ZJ H13 H(C[6a]C[6,6a]C[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9ZJ CAO CL SINGLE n 1.741 0.0133 1.741 0.0133 -9ZJ CAO CAH DOUBLE y 1.379 0.0100 1.379 0.0100 -9ZJ CAJ CAO SINGLE y 1.380 0.0134 1.380 0.0134 -9ZJ CAH CAI SINGLE y 1.383 0.0100 1.383 0.0100 -9ZJ CAQ CAJ DOUBLE y 1.393 0.0100 1.393 0.0100 -9ZJ CAT FAC SINGLE n 1.328 0.0139 1.328 0.0139 -9ZJ CAP CAI DOUBLE y 1.399 0.0100 1.399 0.0100 -9ZJ CAP CAQ SINGLE y 1.400 0.0100 1.400 0.0100 -9ZJ CAU CAQ SINGLE n 1.509 0.0109 1.509 0.0109 -9ZJ NAM CAP SINGLE n 1.368 0.0108 1.368 0.0108 -9ZJ CAT FAB SINGLE n 1.328 0.0139 1.328 0.0139 -9ZJ CAT FAD SINGLE n 1.328 0.0139 1.328 0.0139 -9ZJ CAU CAT SINGLE n 1.530 0.0134 1.530 0.0134 -9ZJ CAU OAN SINGLE n 1.429 0.0161 1.429 0.0161 -9ZJ CAG CAU SINGLE n 1.477 0.0100 1.477 0.0100 -9ZJ CAR NAM SINGLE n 1.461 0.0156 1.461 0.0156 -9ZJ OAN CAR SINGLE n 1.430 0.0100 1.430 0.0100 -9ZJ CAR CAA SINGLE n 1.509 0.0116 1.509 0.0116 -9ZJ CAF CAG TRIPLE n 1.200 0.0200 1.200 0.0200 -9ZJ CAS CAF SINGLE n 1.448 0.0100 1.448 0.0100 -9ZJ CAK CAS SINGLE n 1.508 0.0200 1.508 0.0200 -9ZJ CAK CAL SINGLE n 1.482 0.0190 1.482 0.0190 -9ZJ CAL CAS SINGLE n 1.508 0.0200 1.508 0.0200 -9ZJ CAK H1 SINGLE n 1.089 0.0100 0.980 0.0128 -9ZJ CAK H2 SINGLE n 1.089 0.0100 0.980 0.0128 -9ZJ CAL H3 SINGLE n 1.089 0.0100 0.980 0.0128 -9ZJ CAL H4 SINGLE n 1.089 0.0100 0.980 0.0128 -9ZJ CAS H5 SINGLE n 1.089 0.0100 0.967 0.0161 -9ZJ CAR H6 SINGLE n 1.089 0.0100 0.990 0.0200 -9ZJ CAA H7 SINGLE n 1.089 0.0100 0.966 0.0100 -9ZJ CAA H8 SINGLE n 1.089 0.0100 0.966 0.0100 -9ZJ CAA H9 SINGLE n 1.089 0.0100 0.966 0.0100 -9ZJ NAM H10 SINGLE n 1.016 0.0100 0.858 0.0200 -9ZJ CAJ H11 SINGLE n 1.082 0.0130 0.940 0.0108 -9ZJ CAH H12 SINGLE n 1.082 0.0130 0.942 0.0105 -9ZJ CAI H13 SINGLE n 1.082 0.0130 0.937 0.0179 +9ZJ CAO CL SINGLE n 1.742 0.0106 1.742 0.0106 +9ZJ CAO CAH DOUBLE y 1.381 0.0100 1.381 0.0100 +9ZJ CAJ CAO SINGLE y 1.381 0.0115 1.381 0.0115 +9ZJ CAH CAI SINGLE y 1.384 0.0100 1.384 0.0100 +9ZJ CAQ CAJ DOUBLE y 1.392 0.0100 1.392 0.0100 +9ZJ CAT FAC SINGLE n 1.328 0.0195 1.328 0.0195 +9ZJ CAP CAI DOUBLE y 1.401 0.0100 1.401 0.0100 +9ZJ CAP CAQ SINGLE y 1.402 0.0100 1.402 0.0100 +9ZJ CAU CAQ SINGLE n 1.510 0.0115 1.510 0.0115 +9ZJ NAM CAP SINGLE n 1.393 0.0200 1.393 0.0200 +9ZJ CAT FAB SINGLE n 1.328 0.0195 1.328 0.0195 +9ZJ CAT FAD SINGLE n 1.328 0.0195 1.328 0.0195 +9ZJ CAU CAT SINGLE n 1.542 0.0200 1.542 0.0200 +9ZJ CAU OAN SINGLE n 1.408 0.0157 1.408 0.0157 +9ZJ CAG CAU SINGLE n 1.475 0.0105 1.475 0.0105 +9ZJ CAR NAM SINGLE n 1.458 0.0165 1.458 0.0165 +9ZJ OAN CAR SINGLE n 1.430 0.0123 1.430 0.0123 +9ZJ CAR CAA SINGLE n 1.513 0.0100 1.513 0.0100 +9ZJ CAF CAG TRIPLE n 1.198 0.0148 1.198 0.0148 +9ZJ CAS CAF SINGLE n 1.437 0.0100 1.437 0.0100 +9ZJ CAK CAS SINGLE n 1.496 0.0200 1.496 0.0200 +9ZJ CAK CAL SINGLE n 1.480 0.0200 1.480 0.0200 +9ZJ CAL CAS SINGLE n 1.496 0.0200 1.496 0.0200 +9ZJ CAK H1 SINGLE n 1.092 0.0100 0.982 0.0189 +9ZJ CAK H2 SINGLE n 1.092 0.0100 0.982 0.0189 +9ZJ CAL H3 SINGLE n 1.092 0.0100 0.982 0.0189 +9ZJ CAL H4 SINGLE n 1.092 0.0100 0.982 0.0189 +9ZJ CAS H5 SINGLE n 1.092 0.0100 0.994 0.0200 +9ZJ CAR H6 SINGLE n 1.092 0.0100 0.983 0.0200 +9ZJ CAA H7 SINGLE n 1.092 0.0100 0.972 0.0150 +9ZJ CAA H8 SINGLE n 1.092 0.0100 0.972 0.0150 +9ZJ CAA H9 SINGLE n 1.092 0.0100 0.972 0.0150 +9ZJ NAM H10 SINGLE n 1.013 0.0120 0.863 0.0200 +9ZJ CAJ H11 SINGLE n 1.085 0.0150 0.941 0.0105 +9ZJ CAH H12 SINGLE n 1.085 0.0150 0.941 0.0128 +9ZJ CAI H13 SINGLE n 1.085 0.0150 0.939 0.0169 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -108,72 +148,73 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9ZJ CAS CAK CAL 60.852 1.50 -9ZJ CAS CAK H1 116.418 2.25 -9ZJ CAS CAK H2 116.418 2.25 -9ZJ CAL CAK H1 117.759 1.50 -9ZJ CAL CAK H2 117.759 1.50 -9ZJ H1 CAK H2 114.868 1.50 -9ZJ CAK CAL CAS 60.852 1.50 -9ZJ CAK CAL H3 117.759 1.50 -9ZJ CAK CAL H4 117.759 1.50 -9ZJ CAS CAL H3 116.418 2.25 -9ZJ CAS CAL H4 116.418 2.25 -9ZJ H3 CAL H4 114.868 1.50 -9ZJ CAF CAS CAK 118.441 1.96 -9ZJ CAF CAS CAL 118.441 1.96 -9ZJ CAF CAS H5 114.348 1.50 -9ZJ CAK CAS CAL 58.463 1.50 -9ZJ CAK CAS H5 116.559 1.82 -9ZJ CAL CAS H5 116.559 1.82 -9ZJ CAG CAF CAS 176.631 2.32 -9ZJ CAU CAG CAF 176.950 1.93 -9ZJ CAQ CAU CAT 110.307 2.08 -9ZJ CAQ CAU OAN 111.138 1.86 -9ZJ CAQ CAU CAG 109.344 1.81 -9ZJ CAT CAU OAN 107.499 2.66 -9ZJ CAT CAU CAG 108.037 1.63 -9ZJ OAN CAU CAG 108.703 1.66 -9ZJ FAC CAT FAB 106.784 1.50 -9ZJ FAC CAT FAD 106.784 1.50 -9ZJ FAC CAT CAU 111.854 1.50 -9ZJ FAB CAT FAD 106.784 1.50 -9ZJ FAB CAT CAU 111.854 1.50 -9ZJ FAD CAT CAU 111.854 1.50 -9ZJ CAU OAN CAR 111.559 2.21 -9ZJ NAM CAR OAN 112.004 2.16 -9ZJ NAM CAR CAA 110.271 2.01 -9ZJ NAM CAR H6 109.078 1.50 -9ZJ OAN CAR CAA 107.515 2.41 -9ZJ OAN CAR H6 108.026 2.13 -9ZJ CAA CAR H6 107.769 3.00 -9ZJ CAR CAA H7 109.411 1.50 -9ZJ CAR CAA H8 109.411 1.50 -9ZJ CAR CAA H9 109.411 1.50 -9ZJ H7 CAA H8 109.450 1.50 -9ZJ H7 CAA H9 109.450 1.50 -9ZJ H8 CAA H9 109.450 1.50 -9ZJ CAP NAM CAR 119.754 3.00 -9ZJ CAP NAM H10 120.763 1.76 -9ZJ CAR NAM H10 119.483 2.75 -9ZJ CAI CAP CAQ 119.972 1.50 -9ZJ CAI CAP NAM 119.974 1.50 -9ZJ CAQ CAP NAM 120.054 1.50 -9ZJ CAJ CAQ CAP 118.891 1.50 -9ZJ CAJ CAQ CAU 120.928 2.12 -9ZJ CAP CAQ CAU 120.180 1.98 -9ZJ CAO CAJ CAQ 120.172 1.50 -9ZJ CAO CAJ H11 120.252 1.50 -9ZJ CAQ CAJ H11 119.576 1.50 -9ZJ CL CAO CAH 119.218 1.50 -9ZJ CL CAO CAJ 119.333 1.50 -9ZJ CAH CAO CAJ 121.449 1.50 -9ZJ CAO CAH CAI 119.554 1.50 -9ZJ CAO CAH H12 120.305 1.50 -9ZJ CAI CAH H12 120.141 1.50 -9ZJ CAH CAI CAP 119.962 1.50 -9ZJ CAH CAI H13 119.803 1.50 -9ZJ CAP CAI H13 120.234 1.50 +9ZJ CAS CAK CAL 60.506 1.50 +9ZJ CAS CAK H1 117.799 1.59 +9ZJ CAS CAK H2 117.799 1.59 +9ZJ CAL CAK H1 117.797 2.46 +9ZJ CAL CAK H2 117.797 2.46 +9ZJ H1 CAK H2 114.685 3.00 +9ZJ CAK CAL CAS 60.506 1.50 +9ZJ CAK CAL H3 117.797 2.46 +9ZJ CAK CAL H4 117.797 2.46 +9ZJ CAS CAL H3 117.799 1.59 +9ZJ CAS CAL H4 117.799 1.59 +9ZJ H3 CAL H4 114.685 3.00 +9ZJ CAF CAS CAK 120.319 1.50 +9ZJ CAF CAS CAL 120.319 1.50 +9ZJ CAF CAS H5 115.697 1.50 +9ZJ CAK CAS CAL 58.993 3.00 +9ZJ CAK CAS H5 115.973 1.50 +9ZJ CAL CAS H5 115.973 1.50 +9ZJ CAG CAF CAS 180.000 3.00 +9ZJ CAU CAG CAF 180.000 3.00 +9ZJ CAQ CAU CAT 110.217 3.00 +9ZJ CAQ CAU OAN 111.817 3.00 +9ZJ CAQ CAU CAG 108.946 3.00 +9ZJ CAT CAU OAN 104.598 1.50 +9ZJ CAT CAU CAG 108.493 2.85 +9ZJ OAN CAU CAG 109.488 2.38 +9ZJ FAC CAT FAB 107.205 1.50 +9ZJ FAC CAT FAD 107.205 1.50 +9ZJ FAC CAT CAU 111.654 1.50 +9ZJ FAB CAT FAD 107.205 1.50 +9ZJ FAB CAT CAU 111.654 1.50 +9ZJ FAD CAT CAU 111.654 1.50 +9ZJ CAU OAN CAR 111.490 3.00 +9ZJ NAM CAR OAN 112.353 3.00 +9ZJ NAM CAR CAA 109.840 3.00 +9ZJ NAM CAR H6 109.119 1.50 +9ZJ OAN CAR CAA 107.274 3.00 +9ZJ OAN CAR H6 108.281 1.50 +9ZJ CAA CAR H6 108.529 2.35 +9ZJ CAR CAA H7 109.435 1.50 +9ZJ CAR CAA H8 109.435 1.50 +9ZJ CAR CAA H9 109.435 1.50 +9ZJ H7 CAA H8 109.472 1.50 +9ZJ H7 CAA H9 109.472 1.50 +9ZJ H8 CAA H9 109.472 1.50 +9ZJ CAP NAM CAR 120.418 3.00 +9ZJ CAP NAM H10 119.779 3.00 +9ZJ CAR NAM H10 119.803 3.00 +9ZJ CAI CAP CAQ 120.507 1.50 +9ZJ CAI CAP NAM 119.718 1.68 +9ZJ CAQ CAP NAM 119.774 1.50 +9ZJ CAJ CAQ CAP 119.072 1.50 +9ZJ CAJ CAQ CAU 121.885 3.00 +9ZJ CAP CAQ CAU 119.043 3.00 +9ZJ CAO CAJ CAQ 120.071 1.50 +9ZJ CAO CAJ H11 120.291 1.50 +9ZJ CAQ CAJ H11 119.638 1.50 +9ZJ CL CAO CAH 119.285 1.50 +9ZJ CL CAO CAJ 119.377 1.50 +9ZJ CAH CAO CAJ 121.339 1.50 +9ZJ CAO CAH CAI 119.365 1.50 +9ZJ CAO CAH H12 120.328 1.50 +9ZJ CAI CAH H12 120.307 1.50 +9ZJ CAH CAI CAP 119.647 1.50 +9ZJ CAH CAI H13 120.027 1.50 +9ZJ CAP CAI H13 120.326 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -184,22 +225,22 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9ZJ sp3_sp3_1 CAL CAK CAS CAF 60.000 10.0 3 -9ZJ sp3_sp3_22 FAC CAT CAU CAQ 180.000 10.0 3 -9ZJ sp3_sp3_36 H7 CAA CAR H6 60.000 10.0 3 -9ZJ sp2_sp3_10 H10 NAM CAR OAN 180.000 10.0 6 -9ZJ sp2_sp3_7 CAP NAM CAR OAN 0.000 10.0 6 -9ZJ const_23 NAM CAP CAQ CAJ 180.000 10.0 2 -9ZJ const_sp2_sp2_1 CAH CAI CAP CAQ 0.000 5.0 2 -9ZJ const_17 CAO CAJ CAQ CAP 0.000 10.0 2 -9ZJ const_14 CAQ CAJ CAO CL 180.000 10.0 2 -9ZJ const_10 CAI CAH CAO CL 180.000 10.0 2 -9ZJ const_sp2_sp2_5 CAO CAH CAI CAP 0.000 5.0 2 -9ZJ sp3_sp3_13 H3 CAL CAS CAK 180.000 10.0 3 -9ZJ sp3_sp3_45 CAS CAK CAL H4 60.000 10.0 3 -9ZJ sp3_sp3_34 H7 CAA CAR NAM 180.000 10.0 3 -9ZJ const_21 CAI CAP CAQ CAJ 0.000 10.0 2 -9ZJ sp3_sp3_26 FAB CAT CAU OAN 180.000 10.0 3 +9ZJ sp3_sp3_1 CAL CAK CAS CAF 60.000 10.0 3 +9ZJ sp3_sp3_2 CAA CAR OAN CAU -60.000 10.0 3 +9ZJ sp3_sp3_3 H7 CAA CAR NAM 180.000 10.0 3 +9ZJ sp2_sp3_1 CAP NAM CAR CAA 120.000 20.0 6 +9ZJ sp2_sp2_1 CAI CAP NAM CAR 180.000 5.0 1 +9ZJ const_0 CAI CAP CAQ CAJ 0.000 0.0 1 +9ZJ const_1 CAH CAI CAP CAQ 0.000 0.0 1 +9ZJ const_2 CAO CAJ CAQ CAP 0.000 0.0 1 +9ZJ const_3 CAQ CAJ CAO CL 180.000 0.0 1 +9ZJ const_4 CAI CAH CAO CL 180.000 0.0 1 +9ZJ const_5 CAO CAH CAI CAP 0.000 0.0 1 +9ZJ sp3_sp3_4 CAK CAL CAS CAF 60.000 10.0 3 +9ZJ sp3_sp3_5 CAT CAU OAN CAR 60.000 10.0 3 +9ZJ sp2_sp3_2 CAJ CAQ CAU CAT -60.000 20.0 6 +9ZJ sp3_sp3_6 FAC CAT CAU CAG 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -208,50 +249,74 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -9ZJ chir_1 CAS CAF CAK CAL both -9ZJ chir_2 CAU OAN CAT CAQ positive -9ZJ chir_3 CAT FAC FAB FAD both -9ZJ chir_4 CAR OAN NAM CAA negative +9ZJ chir_1 CAU OAN CAT CAQ positive +9ZJ chir_2 CAR OAN NAM CAA negative +9ZJ chir_3 CAS CAF CAK CAL both +9ZJ chir_4 CAT FAC FAB FAD both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -9ZJ plan-1 CAH 0.020 -9ZJ plan-1 CAI 0.020 -9ZJ plan-1 CAJ 0.020 -9ZJ plan-1 CAO 0.020 -9ZJ plan-1 CAP 0.020 -9ZJ plan-1 CAQ 0.020 -9ZJ plan-1 CAU 0.020 -9ZJ plan-1 CL 0.020 -9ZJ plan-1 H11 0.020 -9ZJ plan-1 H12 0.020 -9ZJ plan-1 H13 0.020 -9ZJ plan-1 NAM 0.020 -9ZJ plan-2 CAP 0.020 -9ZJ plan-2 CAR 0.020 -9ZJ plan-2 H10 0.020 -9ZJ plan-2 NAM 0.020 +9ZJ plan-1 CAH 0.020 +9ZJ plan-1 CAI 0.020 +9ZJ plan-1 CAJ 0.020 +9ZJ plan-1 CAO 0.020 +9ZJ plan-1 CAP 0.020 +9ZJ plan-1 CAQ 0.020 +9ZJ plan-1 CAU 0.020 +9ZJ plan-1 CL 0.020 +9ZJ plan-1 H11 0.020 +9ZJ plan-1 H12 0.020 +9ZJ plan-1 H13 0.020 +9ZJ plan-1 NAM 0.020 +9ZJ plan-2 CAP 0.020 +9ZJ plan-2 CAR 0.020 +9ZJ plan-2 H10 0.020 +9ZJ plan-2 NAM 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9ZJ ring-1 CAK NO +9ZJ ring-1 CAL NO +9ZJ ring-1 CAS NO +9ZJ ring-2 CAU NO +9ZJ ring-2 OAN NO +9ZJ ring-2 CAR NO +9ZJ ring-2 NAM NO +9ZJ ring-2 CAP NO +9ZJ ring-2 CAQ NO +9ZJ ring-3 CAP YES +9ZJ ring-3 CAQ YES +9ZJ ring-3 CAJ YES +9ZJ ring-3 CAO YES +9ZJ ring-3 CAH YES +9ZJ ring-3 CAI YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -9ZJ SMILES ACDLabs 12.01 C1C(C1)C#CC2(OC(C)Nc3c2cc(cc3)Cl)C(F)(F)F -9ZJ InChI InChI 1.03 InChI=1S/C15H13ClF3NO/c1-9-20-13-5-4-11(16)8-12(13)14(21-9,15(17,18)19)7-6-10-2-3-10/h4-5,8-10,20H,2-3H2,1H3/t9-,14+/m1/s1 -9ZJ InChIKey InChI 1.03 IMPMOBJZWFZYGR-OTYXRUKQSA-N -9ZJ SMILES_CANONICAL CACTVS 3.385 C[C@@H]1Nc2ccc(Cl)cc2[C@@](O1)(C#CC3CC3)C(F)(F)F -9ZJ SMILES CACTVS 3.385 C[CH]1Nc2ccc(Cl)cc2[C](O1)(C#CC3CC3)C(F)(F)F -9ZJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C[C@@H]1Nc2ccc(cc2[C@@](O1)(C#CC3CC3)C(F)(F)F)Cl -9ZJ SMILES "OpenEye OEToolkits" 2.0.6 CC1Nc2ccc(cc2C(O1)(C#CC3CC3)C(F)(F)F)Cl +9ZJ SMILES ACDLabs 12.01 "C1C(C1)C#CC2(OC(C)Nc3c2cc(cc3)Cl)C(F)(F)F" +9ZJ InChI InChI 1.03 "InChI=1S/C15H13ClF3NO/c1-9-20-13-5-4-11(16)8-12(13)14(21-9,15(17,18)19)7-6-10-2-3-10/h4-5,8-10,20H,2-3H2,1H3/t9-,14+/m1/s1" +9ZJ InChIKey InChI 1.03 IMPMOBJZWFZYGR-OTYXRUKQSA-N +9ZJ SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1Nc2ccc(Cl)cc2[C@@](O1)(C#CC3CC3)C(F)(F)F" +9ZJ SMILES CACTVS 3.385 "C[CH]1Nc2ccc(Cl)cc2[C](O1)(C#CC3CC3)C(F)(F)F" +9ZJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1Nc2ccc(cc2[C@@](O1)(C#CC3CC3)C(F)(F)F)Cl" +9ZJ SMILES "OpenEye OEToolkits" 2.0.6 "CC1Nc2ccc(cc2C(O1)(C#CC3CC3)C(F)(F)F)Cl" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -9ZJ acedrg 243 "dictionary generator" -9ZJ acedrg_database 11 "data source" -9ZJ rdkit 2017.03.2 "Chemoinformatics tool" -9ZJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9ZJ acedrg 326 "dictionary generator" +9ZJ acedrg_database 12 "data source" +9ZJ rdkit 2023.03.3 "Chemoinformatics tool" +9ZJ servalcat 0.4.120 'optimization tool' diff --git a/a/A1Y.cif b/a/A1Y.cif index f089504ff..81aa6dbb0 100644 --- a/a/A1Y.cif +++ b/a/A1Y.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,92 +7,130 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -A1Y A1Y 4,6-dimethyl-2-(morpholin-4-yl)pyridine-3-carbonitrile NON-POLYMER 31 16 . -# +A1Y A1Y "4,6-dimethyl-2-(morpholin-4-yl)pyridine-3-carbonitrile" NON-POLYMER 31 16 . + data_comp_A1Y -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -A1Y N3 N NT 0 -3.481 -0.612 17.707 -A1Y C4 C CR6 0 -5.996 -0.360 20.239 -A1Y N2 N NSP 0 -1.993 -3.659 18.972 -A1Y C7 C CSP 0 -2.878 -2.984 19.257 -A1Y C6 C CR6 0 -3.957 -2.097 19.616 -A1Y C9 C CH2 0 -2.519 -1.265 15.566 -A1Y C8 C CH2 0 -3.757 -1.277 16.429 -A1Y C1 C CH3 0 -4.519 -3.574 21.612 -A1Y C2 C CR6 0 -4.757 -2.362 20.743 -A1Y C3 C CR16 0 -5.784 -1.472 21.042 -A1Y N1 N NRD6 0 -5.236 -0.101 19.159 -A1Y C5 C CR6 0 -4.228 -0.930 18.830 -A1Y O1 O O2 0 -2.012 0.055 15.384 -A1Y C10 C CH2 0 -1.692 0.654 16.639 -A1Y C11 C CH2 0 -2.892 0.723 17.551 -A1Y C12 C CH3 0 -7.093 0.620 20.531 -A1Y H7 H H 0 -2.732 -1.650 14.690 -A1Y H8 H H 0 -1.828 -1.822 15.982 -A1Y H5 H H 0 -4.037 -2.206 16.591 -A1Y H6 H H 0 -4.488 -0.812 15.966 -A1Y H3 H H 0 -5.165 -3.590 22.337 -A1Y H2 H H 0 -3.622 -3.538 21.982 -A1Y H1 H H 0 -4.615 -4.380 21.079 -A1Y H4 H H 0 -6.334 -1.627 21.792 -A1Y H10 H H 0 -1.352 1.560 16.484 -A1Y H9 H H 0 -0.984 0.133 17.073 -A1Y H11 H H 0 -2.620 1.070 18.430 -A1Y H12 H H 0 -3.561 1.336 17.173 -A1Y H14 H H 0 -7.766 0.199 21.090 -A1Y H13 H H 0 -7.502 0.910 19.699 -A1Y H15 H H 0 -6.726 1.391 20.994 +A1Y N3 N1 N NH0 0 -1.236 -0.439 -0.369 +A1Y C4 C1 C CR6 0 2.238 -1.204 -0.326 +A1Y N2 N2 N NSP 0 -0.613 3.167 0.718 +A1Y C7 C2 C CSP 0 -0.016 2.219 0.489 +A1Y C6 C3 C CR6 0 0.723 1.023 0.198 +A1Y C9 C4 C CH2 0 -3.277 0.866 -0.059 +A1Y C8 C5 C CH2 0 -2.192 0.464 -1.032 +A1Y C1 C6 C CH3 0 2.802 2.386 0.752 +A1Y C2 C7 C CR6 0 2.123 1.103 0.329 +A1Y C3 C8 C CR16 0 2.864 -0.038 0.062 +A1Y N1 N3 N N20 0 0.903 -1.282 -0.430 +A1Y C5 C9 C CR6 0 0.115 -0.200 -0.241 +A1Y O1 O1 O O2 0 -3.906 -0.272 0.540 +A1Y C10 C10 C CH2 0 -2.982 -1.159 1.183 +A1Y C11 C11 C CH2 0 -1.874 -1.610 0.257 +A1Y C12 C12 C CH3 0 3.012 -2.457 -0.621 +A1Y H7 H7 H H 0 -2.891 1.435 0.641 +A1Y H8 H8 H H 0 -3.954 1.389 -0.535 +A1Y H5 H5 H H 0 -1.730 1.263 -1.364 +A1Y H6 H6 H H 0 -2.596 0.009 -1.803 +A1Y H3 H3 H H 0 3.761 2.243 0.834 +A1Y H2 H2 H H 0 2.455 2.673 1.614 +A1Y H1 H1 H H 0 2.639 3.078 0.089 +A1Y H4 H4 H H 0 3.802 -0.016 0.142 +A1Y H10 H10 H H 0 -3.470 -1.946 1.501 +A1Y H9 H9 H H 0 -2.590 -0.712 1.964 +A1Y H11 H11 H H 0 -2.242 -2.200 -0.437 +A1Y H12 H12 H H 0 -1.214 -2.124 0.772 +A1Y H14 H14 H H 0 3.856 -2.230 -1.041 +A1Y H13 H13 H H 0 2.501 -3.024 -1.219 +A1Y H15 H15 H H 0 3.183 -2.935 0.205 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +A1Y N3 N[6](C[6a]C[6a]N[6a])(C[6]C[6]HH)2{1|C<2>,1|O<2>,2|C<3>,4|H<1>} +A1Y C4 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CH3){1|C<3>,1|C<4>,1|N<3>} +A1Y N2 N(CC[6a]) +A1Y C7 C(C[6a]C[6a]2)(N) +A1Y C6 C[6a](C[6a]N[6a]N[6])(C[6a]C[6a]C)(CN){1|C<3>,1|H<1>,2|C<4>} +A1Y C9 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +A1Y C8 C[6](N[6]C[6a]C[6])(C[6]O[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,2|H<1>} +A1Y C1 C(C[6a]C[6a]2)(H)3 +A1Y C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<4>,1|N<2>,1|N<3>} +A1Y C3 C[6a](C[6a]C[6a]C)(C[6a]N[6a]C)(H){1|C<2>,1|C<3>} +A1Y N1 N[6a](C[6a]C[6a]N[6])(C[6a]C[6a]C){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +A1Y C5 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(N[6]C[6]2){1|C<3>,4|C<4>,4|H<1>} +A1Y O1 O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +A1Y C10 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +A1Y C11 C[6](N[6]C[6a]C[6])(C[6]O[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,2|H<1>} +A1Y C12 C(C[6a]C[6a]N[6a])(H)3 +A1Y H7 H(C[6]C[6]O[6]H) +A1Y H8 H(C[6]C[6]O[6]H) +A1Y H5 H(C[6]C[6]N[6]H) +A1Y H6 H(C[6]C[6]N[6]H) +A1Y H3 H(CC[6a]HH) +A1Y H2 H(CC[6a]HH) +A1Y H1 H(CC[6a]HH) +A1Y H4 H(C[6a]C[6a]2) +A1Y H10 H(C[6]C[6]O[6]H) +A1Y H9 H(C[6]C[6]O[6]H) +A1Y H11 H(C[6]C[6]N[6]H) +A1Y H12 H(C[6]C[6]N[6]H) +A1Y H14 H(CC[6a]HH) +A1Y H13 H(CC[6a]HH) +A1Y H15 H(CC[6a]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -A1Y C9 O1 SINGLE n 1.423 0.0105 1.423 0.0105 -A1Y O1 C10 SINGLE n 1.423 0.0105 1.423 0.0105 -A1Y C9 C8 SINGLE n 1.508 0.0100 1.508 0.0100 -A1Y C10 C11 SINGLE n 1.508 0.0100 1.508 0.0100 -A1Y N3 C8 SINGLE n 1.464 0.0100 1.464 0.0100 -A1Y N3 C11 SINGLE n 1.464 0.0100 1.464 0.0100 -A1Y N3 C5 SINGLE n 1.377 0.0197 1.377 0.0197 -A1Y N1 C5 SINGLE y 1.339 0.0118 1.339 0.0118 -A1Y C6 C5 DOUBLE y 1.425 0.0142 1.425 0.0142 -A1Y C4 N1 DOUBLE y 1.339 0.0119 1.339 0.0119 -A1Y N2 C7 TRIPLE n 1.149 0.0200 1.149 0.0200 -A1Y C7 C6 SINGLE n 1.440 0.0102 1.440 0.0102 -A1Y C6 C2 SINGLE y 1.403 0.0100 1.403 0.0100 -A1Y C4 C12 SINGLE n 1.500 0.0105 1.500 0.0105 -A1Y C4 C3 SINGLE y 1.383 0.0103 1.383 0.0103 -A1Y C2 C3 DOUBLE y 1.385 0.0132 1.385 0.0132 -A1Y C1 C2 SINGLE n 1.504 0.0163 1.504 0.0163 -A1Y C9 H7 SINGLE n 1.089 0.0100 0.980 0.0155 -A1Y C9 H8 SINGLE n 1.089 0.0100 0.980 0.0155 -A1Y C8 H5 SINGLE n 1.089 0.0100 0.983 0.0140 -A1Y C8 H6 SINGLE n 1.089 0.0100 0.983 0.0140 -A1Y C1 H3 SINGLE n 1.089 0.0100 0.971 0.0135 -A1Y C1 H2 SINGLE n 1.089 0.0100 0.971 0.0135 -A1Y C1 H1 SINGLE n 1.089 0.0100 0.971 0.0135 -A1Y C3 H4 SINGLE n 1.082 0.0130 0.943 0.0168 -A1Y C10 H10 SINGLE n 1.089 0.0100 0.980 0.0155 -A1Y C10 H9 SINGLE n 1.089 0.0100 0.980 0.0155 -A1Y C11 H11 SINGLE n 1.089 0.0100 0.983 0.0140 -A1Y C11 H12 SINGLE n 1.089 0.0100 0.983 0.0140 -A1Y C12 H14 SINGLE n 1.089 0.0100 0.971 0.0138 -A1Y C12 H13 SINGLE n 1.089 0.0100 0.971 0.0138 -A1Y C12 H15 SINGLE n 1.089 0.0100 0.971 0.0138 +A1Y C9 O1 SINGLE n 1.423 0.0108 1.423 0.0108 +A1Y O1 C10 SINGLE n 1.423 0.0108 1.423 0.0108 +A1Y C9 C8 SINGLE n 1.506 0.0123 1.506 0.0123 +A1Y C10 C11 SINGLE n 1.506 0.0123 1.506 0.0123 +A1Y N3 C8 SINGLE n 1.462 0.0100 1.462 0.0100 +A1Y N3 C11 SINGLE n 1.462 0.0100 1.462 0.0100 +A1Y N3 C5 SINGLE n 1.351 0.0144 1.351 0.0144 +A1Y N1 C5 SINGLE y 1.341 0.0134 1.341 0.0134 +A1Y C6 C5 DOUBLE y 1.424 0.0100 1.424 0.0100 +A1Y C4 N1 DOUBLE y 1.341 0.0120 1.341 0.0120 +A1Y N2 C7 TRIPLE n 1.143 0.0104 1.143 0.0104 +A1Y C7 C6 SINGLE n 1.434 0.0100 1.434 0.0100 +A1Y C6 C2 SINGLE y 1.405 0.0100 1.405 0.0100 +A1Y C4 C12 SINGLE n 1.501 0.0100 1.501 0.0100 +A1Y C4 C3 SINGLE y 1.382 0.0100 1.382 0.0100 +A1Y C2 C3 DOUBLE y 1.391 0.0138 1.391 0.0138 +A1Y C1 C2 SINGLE n 1.506 0.0129 1.506 0.0129 +A1Y C9 H7 SINGLE n 1.092 0.0100 0.979 0.0170 +A1Y C9 H8 SINGLE n 1.092 0.0100 0.979 0.0170 +A1Y C8 H5 SINGLE n 1.092 0.0100 0.982 0.0129 +A1Y C8 H6 SINGLE n 1.092 0.0100 0.982 0.0129 +A1Y C1 H3 SINGLE n 1.092 0.0100 0.972 0.0144 +A1Y C1 H2 SINGLE n 1.092 0.0100 0.972 0.0144 +A1Y C1 H1 SINGLE n 1.092 0.0100 0.972 0.0144 +A1Y C3 H4 SINGLE n 1.085 0.0150 0.942 0.0101 +A1Y C10 H10 SINGLE n 1.092 0.0100 0.979 0.0170 +A1Y C10 H9 SINGLE n 1.092 0.0100 0.979 0.0170 +A1Y C11 H11 SINGLE n 1.092 0.0100 0.982 0.0129 +A1Y C11 H12 SINGLE n 1.092 0.0100 0.982 0.0129 +A1Y C12 H14 SINGLE n 1.092 0.0100 0.969 0.0191 +A1Y C12 H13 SINGLE n 1.092 0.0100 0.969 0.0191 +A1Y C12 H15 SINGLE n 1.092 0.0100 0.969 0.0191 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -101,63 +138,64 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -A1Y C8 N3 C11 112.623 1.64 -A1Y C8 N3 C5 119.535 2.41 -A1Y C11 N3 C5 119.535 2.41 -A1Y N1 C4 C12 116.616 1.50 -A1Y N1 C4 C3 121.619 1.50 -A1Y C12 C4 C3 121.764 1.50 -A1Y N2 C7 C6 177.968 1.50 -A1Y C5 C6 C7 119.879 2.59 -A1Y C5 C6 C2 120.064 1.50 -A1Y C7 C6 C2 120.058 1.54 -A1Y O1 C9 C8 111.654 1.50 -A1Y O1 C9 H7 109.195 1.50 -A1Y O1 C9 H8 109.195 1.50 -A1Y C8 C9 H7 109.316 1.50 -A1Y C8 C9 H8 109.316 1.50 -A1Y H7 C9 H8 108.175 1.50 -A1Y C9 C8 N3 109.761 1.50 -A1Y C9 C8 H5 109.720 1.50 -A1Y C9 C8 H6 109.720 1.50 -A1Y N3 C8 H5 109.667 1.50 -A1Y N3 C8 H6 109.667 1.50 -A1Y H5 C8 H6 108.247 1.50 -A1Y C2 C1 H3 109.545 1.50 -A1Y C2 C1 H2 109.545 1.50 -A1Y C2 C1 H1 109.545 1.50 -A1Y H3 C1 H2 109.348 1.50 -A1Y H3 C1 H1 109.348 1.50 -A1Y H2 C1 H1 109.348 1.50 -A1Y C6 C2 C3 118.578 1.50 -A1Y C6 C2 C1 120.967 1.50 -A1Y C3 C2 C1 120.455 1.50 -A1Y C4 C3 C2 119.728 1.50 -A1Y C4 C3 H4 120.521 1.50 -A1Y C2 C3 H4 119.751 1.50 -A1Y C5 N1 C4 119.021 1.50 -A1Y N3 C5 N1 117.510 1.50 -A1Y N3 C5 C6 121.500 2.00 -A1Y N1 C5 C6 120.990 1.50 -A1Y C9 O1 C10 109.829 1.50 -A1Y O1 C10 C11 111.654 1.50 -A1Y O1 C10 H10 109.195 1.50 -A1Y O1 C10 H9 109.195 1.50 -A1Y C11 C10 H10 109.316 1.50 -A1Y C11 C10 H9 109.316 1.50 -A1Y H10 C10 H9 108.175 1.50 -A1Y C10 C11 N3 109.761 1.50 -A1Y C10 C11 H11 109.720 1.50 -A1Y C10 C11 H12 109.720 1.50 -A1Y N3 C11 H11 109.667 1.50 -A1Y N3 C11 H12 109.667 1.50 -A1Y H11 C11 H12 108.247 1.50 -A1Y C4 C12 H14 109.592 1.50 -A1Y C4 C12 H13 109.592 1.50 -A1Y C4 C12 H15 109.592 1.50 -A1Y H14 C12 H13 109.339 1.66 -A1Y H14 C12 H15 109.339 1.66 -A1Y H13 C12 H15 109.339 1.66 +A1Y C8 N3 C11 114.683 1.51 +A1Y C8 N3 C5 122.659 3.00 +A1Y C11 N3 C5 122.659 3.00 +A1Y N1 C4 C12 116.710 1.50 +A1Y N1 C4 C3 121.522 1.50 +A1Y C12 C4 C3 121.768 1.50 +A1Y N2 C7 C6 180.000 3.00 +A1Y C5 C6 C7 121.261 3.00 +A1Y C5 C6 C2 120.032 2.35 +A1Y C7 C6 C2 118.708 1.81 +A1Y O1 C9 C8 111.667 1.50 +A1Y O1 C9 H7 109.192 1.50 +A1Y O1 C9 H8 109.192 1.50 +A1Y C8 C9 H7 109.304 1.50 +A1Y C8 C9 H8 109.304 1.50 +A1Y H7 C9 H8 108.237 1.54 +A1Y C9 C8 N3 109.540 1.50 +A1Y C9 C8 H5 109.739 1.50 +A1Y C9 C8 H6 109.739 1.50 +A1Y N3 C8 H5 109.724 1.50 +A1Y N3 C8 H6 109.724 1.50 +A1Y H5 C8 H6 108.263 1.50 +A1Y C2 C1 H3 109.560 1.50 +A1Y C2 C1 H2 109.560 1.50 +A1Y C2 C1 H1 109.560 1.50 +A1Y H3 C1 H2 109.334 1.91 +A1Y H3 C1 H1 109.334 1.91 +A1Y H2 C1 H1 109.334 1.91 +A1Y C6 C2 C3 118.182 1.50 +A1Y C6 C2 C1 120.740 1.50 +A1Y C3 C2 C1 121.079 2.29 +A1Y C4 C3 C2 121.034 1.50 +A1Y C4 C3 H4 119.535 1.50 +A1Y C2 C3 H4 119.431 1.50 +A1Y C5 N1 C4 118.999 1.50 +A1Y N3 C5 N1 116.999 1.50 +A1Y N3 C5 C6 122.770 3.00 +A1Y N1 C5 C6 120.231 1.94 +A1Y C9 O1 C10 109.840 1.50 +A1Y O1 C10 C11 111.667 1.50 +A1Y O1 C10 H10 109.192 1.50 +A1Y O1 C10 H9 109.192 1.50 +A1Y C11 C10 H10 109.304 1.50 +A1Y C11 C10 H9 109.304 1.50 +A1Y H10 C10 H9 108.237 1.54 +A1Y C10 C11 N3 109.540 1.50 +A1Y C10 C11 H11 109.739 1.50 +A1Y C10 C11 H12 109.739 1.50 +A1Y N3 C11 H11 109.724 1.50 +A1Y N3 C11 H12 109.724 1.50 +A1Y H11 C11 H12 108.263 1.50 +A1Y C4 C12 H14 109.559 1.50 +A1Y C4 C12 H13 109.559 1.50 +A1Y C4 C12 H15 109.559 1.50 +A1Y H14 C12 H13 109.327 3.00 +A1Y H14 C12 H15 109.327 3.00 +A1Y H13 C12 H15 109.327 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -168,57 +206,81 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -A1Y sp2_sp2_3 N1 C5 N3 C8 0.000 5.0 2 -A1Y sp2_sp3_7 C8 N3 C11 C10 0.000 10.0 6 -A1Y sp2_sp3_1 C11 N3 C8 C9 0.000 10.0 6 -A1Y const_sp2_sp2_4 N3 C5 N1 C4 180.000 5.0 2 -A1Y sp3_sp3_13 C11 C10 O1 C9 -60.000 10.0 3 -A1Y sp3_sp3_16 O1 C10 C11 N3 60.000 10.0 3 -A1Y const_sp2_sp2_2 C12 C4 N1 C5 180.000 5.0 2 -A1Y sp2_sp3_13 N1 C4 C12 H14 150.000 10.0 6 -A1Y const_18 C2 C3 C4 C12 180.000 10.0 2 -A1Y other_tor_1 N2 C7 C6 C5 90.000 10.0 1 -A1Y const_sp2_sp2_8 N3 C5 C6 C7 0.000 5.0 2 -A1Y const_12 C1 C2 C6 C7 0.000 10.0 2 -A1Y sp3_sp3_10 C8 C9 O1 C10 60.000 10.0 3 -A1Y sp3_sp3_1 N3 C8 C9 O1 -60.000 10.0 3 -A1Y sp2_sp3_19 C6 C2 C1 H3 150.000 10.0 6 -A1Y const_15 C1 C2 C3 C4 180.000 10.0 2 +A1Y sp2_sp2_1 N1 C5 N3 C8 0.000 5.0 2 +A1Y sp2_sp3_1 C8 N3 C11 C10 0.000 20.0 6 +A1Y sp2_sp3_2 C11 N3 C8 C9 0.000 20.0 6 +A1Y const_0 N3 C5 N1 C4 180.000 0.0 1 +A1Y sp3_sp3_1 C11 C10 O1 C9 -60.000 10.0 3 +A1Y sp3_sp3_2 O1 C10 C11 N3 60.000 10.0 3 +A1Y const_1 C12 C4 N1 C5 180.000 0.0 1 +A1Y sp2_sp3_3 N1 C4 C12 H14 150.000 20.0 6 +A1Y const_2 C2 C3 C4 C12 180.000 0.0 1 +A1Y const_3 N3 C5 C6 C7 0.000 0.0 1 +A1Y const_4 C1 C2 C6 C7 0.000 0.0 1 +A1Y sp3_sp3_3 C8 C9 O1 C10 60.000 10.0 3 +A1Y sp3_sp3_4 N3 C8 C9 O1 -60.000 10.0 3 +A1Y sp2_sp3_4 C6 C2 C1 H3 150.000 20.0 6 +A1Y const_5 C1 C2 C3 C4 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -A1Y plan-1 C1 0.020 -A1Y plan-1 C12 0.020 -A1Y plan-1 C2 0.020 -A1Y plan-1 C3 0.020 -A1Y plan-1 C4 0.020 -A1Y plan-1 C5 0.020 -A1Y plan-1 C6 0.020 -A1Y plan-1 C7 0.020 -A1Y plan-1 H4 0.020 -A1Y plan-1 N1 0.020 -A1Y plan-1 N3 0.020 +A1Y plan-1 C1 0.020 +A1Y plan-1 C12 0.020 +A1Y plan-1 C2 0.020 +A1Y plan-1 C3 0.020 +A1Y plan-1 C4 0.020 +A1Y plan-1 C5 0.020 +A1Y plan-1 C6 0.020 +A1Y plan-1 C7 0.020 +A1Y plan-1 H4 0.020 +A1Y plan-1 N1 0.020 +A1Y plan-1 N3 0.020 +A1Y plan-2 C11 0.020 +A1Y plan-2 C5 0.020 +A1Y plan-2 C8 0.020 +A1Y plan-2 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +A1Y ring-1 N3 NO +A1Y ring-1 C9 NO +A1Y ring-1 C8 NO +A1Y ring-1 O1 NO +A1Y ring-1 C10 NO +A1Y ring-1 C11 NO +A1Y ring-2 C4 YES +A1Y ring-2 C6 YES +A1Y ring-2 C2 YES +A1Y ring-2 C3 YES +A1Y ring-2 N1 YES +A1Y ring-2 C5 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -A1Y SMILES ACDLabs 12.01 N2(c1c(C#N)c(C)cc(C)n1)CCOCC2 -A1Y InChI InChI 1.03 InChI=1S/C12H15N3O/c1-9-7-10(2)14-12(11(9)8-13)15-3-5-16-6-4-15/h7H,3-6H2,1-2H3 -A1Y InChIKey InChI 1.03 LUTZBWBXBMVIOV-UHFFFAOYSA-N -A1Y SMILES_CANONICAL CACTVS 3.385 Cc1cc(C)c(C#N)c(n1)N2CCOCC2 -A1Y SMILES CACTVS 3.385 Cc1cc(C)c(C#N)c(n1)N2CCOCC2 -A1Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1cc(nc(c1C#N)N2CCOCC2)C -A1Y SMILES "OpenEye OEToolkits" 2.0.6 Cc1cc(nc(c1C#N)N2CCOCC2)C +A1Y SMILES ACDLabs 12.01 "N2(c1c(C#N)c(C)cc(C)n1)CCOCC2" +A1Y InChI InChI 1.03 "InChI=1S/C12H15N3O/c1-9-7-10(2)14-12(11(9)8-13)15-3-5-16-6-4-15/h7H,3-6H2,1-2H3" +A1Y InChIKey InChI 1.03 LUTZBWBXBMVIOV-UHFFFAOYSA-N +A1Y SMILES_CANONICAL CACTVS 3.385 "Cc1cc(C)c(C#N)c(n1)N2CCOCC2" +A1Y SMILES CACTVS 3.385 "Cc1cc(C)c(C#N)c(n1)N2CCOCC2" +A1Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1C#N)N2CCOCC2)C" +A1Y SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1C#N)N2CCOCC2)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -A1Y acedrg 243 "dictionary generator" -A1Y acedrg_database 11 "data source" -A1Y rdkit 2017.03.2 "Chemoinformatics tool" -A1Y refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +A1Y acedrg 326 "dictionary generator" +A1Y acedrg_database 12 "data source" +A1Y rdkit 2023.03.3 "Chemoinformatics tool" +A1Y servalcat 0.4.120 'optimization tool' diff --git a/a/A3H.cif b/a/A3H.cif index 35796ac32..0100a4ed2 100644 --- a/a/A3H.cif +++ b/a/A3H.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,114 +7,162 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -A3H A3H 4-(3-methylphenyl)-6-[(1-methylpyrazol-3-yl)amino]-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile NON-POLYMER 41 25 . -# +A3H A3H "4-(3-methylphenyl)-6-[(1-methylpyrazol-3-yl)amino]-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile" NON-POLYMER 41 25 . + data_comp_A3H -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -A3H N N NRD6 0 -18.515 -2.399 19.829 -A3H C C CR16 0 -19.447 -4.084 18.396 -A3H C1 C CR6 0 -19.573 -3.031 19.339 -A3H N1 N NR5 0 -16.098 -2.272 19.800 -A3H C2 C CR6 0 -18.188 -4.503 17.955 -A3H N2 N NSP 0 -14.304 -5.487 16.816 -A3H C3 C CR15 0 -15.087 -2.935 19.157 -A3H N3 N NH1 0 -20.827 -2.605 19.781 -A3H C4 C CR5 0 -15.639 -3.901 18.339 -A3H N4 N NT 0 -23.187 -5.019 20.662 -A3H C5 C CR56 0 -17.064 -3.832 18.483 -A3H N5 N NRD5 0 -21.910 -4.682 20.299 -A3H C6 C CR56 0 -17.298 -2.792 19.412 -A3H C7 C CSP 0 -14.898 -4.792 17.513 -A3H C8 C CR6 0 -18.080 -5.617 16.974 -A3H C9 C CR16 0 -18.430 -6.914 17.336 -A3H C10 C CR16 0 -18.332 -7.954 16.422 -A3H C11 C CR16 0 -17.884 -7.702 15.135 -A3H C12 C CR6 0 -17.528 -6.422 14.734 -A3H C13 C CR16 0 -17.635 -5.387 15.671 -A3H C14 C CR5 0 -21.942 -3.358 20.153 -A3H C15 C CR15 0 -23.220 -2.856 20.421 -A3H C16 C CR15 0 -23.993 -3.929 20.742 -A3H C17 C CH3 0 -23.532 -6.416 20.910 -A3H C18 C CH3 0 -17.041 -6.153 13.331 -A3H H1 H H 0 -20.211 -4.521 18.060 -A3H H2 H H 0 -15.987 -1.611 20.375 -A3H H3 H H 0 -14.172 -2.745 19.271 -A3H H4 H H 0 -20.928 -1.737 19.829 -A3H H5 H H 0 -18.735 -7.088 18.213 -A3H H6 H H 0 -18.571 -8.832 16.677 -A3H H7 H H 0 -17.820 -8.413 14.517 -A3H H8 H H 0 -17.395 -4.510 15.414 -A3H H9 H H 0 -23.500 -1.958 20.389 -A3H H10 H H 0 -24.909 -3.917 20.974 -A3H H11 H H 0 -24.485 -6.490 21.069 -A3H H12 H H 0 -23.049 -6.735 21.686 -A3H H13 H H 0 -23.292 -6.949 20.137 -A3H H14 H H 0 -16.688 -5.250 13.275 -A3H H15 H H 0 -17.778 -6.249 12.707 -A3H H16 H H 0 -16.341 -6.786 13.103 +A3H N N1 N N20 0 1.405 0.129 -1.385 +A3H C C1 C CR16 0 -0.001 -0.095 0.545 +A3H C1 C2 C CR6 0 1.273 0.064 -0.068 +A3H N1 N2 N NH1 0 0.234 0.090 -3.481 +A3H C2 C3 C CR6 0 -1.180 -0.143 -0.201 +A3H N2 N3 N NSP 0 -4.431 -0.358 -2.896 +A3H C3 C4 C CR15 0 -1.065 -0.026 -3.886 +A3H N3 N4 N NH1 0 2.415 0.147 0.748 +A3H C4 C5 C CR5 0 -1.879 -0.142 -2.773 +A3H N4 N5 N NH0 0 5.849 0.500 0.871 +A3H C5 C6 C CR56 0 -1.031 -0.115 -1.611 +A3H N5 N6 N N20 0 4.645 0.349 1.452 +A3H C6 C7 C CR56 0 0.282 0.046 -2.119 +A3H C7 C8 C CSP 0 -3.293 -0.262 -2.841 +A3H C8 C9 C CR6 0 -2.476 -0.362 0.511 +A3H C9 C10 C CR16 0 -3.310 -1.416 0.150 +A3H C10 C11 C CR16 0 -4.490 -1.661 0.829 +A3H C11 C12 C CR16 0 -4.825 -0.899 1.930 +A3H C12 C13 C CR6 0 -4.001 0.121 2.369 +A3H C13 C14 C CR16 0 -2.808 0.348 1.670 +A3H C14 C15 C CR5 0 3.770 0.302 0.447 +A3H C15 C16 C CR15 0 4.409 0.422 -0.773 +A3H C16 C17 C CR15 0 5.736 0.547 -0.469 +A3H C17 C18 C CH3 0 7.051 0.590 1.679 +A3H C18 C19 C CH3 0 -4.364 0.957 3.572 +A3H H1 H1 H H 0 -0.066 -0.139 1.483 +A3H H2 H2 H H 0 0.935 0.167 -4.013 +A3H H3 H3 H H 0 -1.358 -0.025 -4.777 +A3H H4 H4 H H 0 2.230 0.089 1.597 +A3H H5 H5 H H 0 -3.096 -1.939 -0.607 +A3H H6 H6 H H 0 -5.064 -2.356 0.544 +A3H H7 H7 H H 0 -5.627 -1.077 2.395 +A3H H8 H8 H H 0 -2.250 1.055 1.948 +A3H H9 H9 H H 0 4.013 0.419 -1.636 +A3H H10 H10 H H 0 6.444 0.649 -1.085 +A3H H11 H11 H H 0 7.805 0.262 1.176 +A3H H12 H12 H H 0 6.946 0.059 2.478 +A3H H13 H13 H H 0 7.207 1.510 1.926 +A3H H14 H14 H H 0 -3.556 1.268 4.014 +A3H H15 H15 H H 0 -4.886 0.426 4.198 +A3H H16 H16 H H 0 -4.889 1.724 3.287 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +A3H N N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]N){2|H<1>,3|C<3>} +A3H C C[6a](C[6a]C[5a,6a]C[6a])(C[6a]N[6a]N)(H){4|C<3>} +A3H C1 C[6a](N[6a]C[5a,6a])(C[6a]C[6a]H)(NC[5a]H){1|N<3>,2|C<3>} +A3H N1 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|C<2>,2|C<3>} +A3H C2 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,1|N<2>,2|H<1>,2|N<3>,3|C<3>} +A3H N2 N(CC[5a]) +A3H C3 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>} +A3H N3 N(C[5a]C[5a]N[5a])(C[6a]C[6a]N[6a])(H) +A3H C4 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN){1|H<1>,1|N<2>,2|C<3>} +A3H N4 N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CH3){1|H<1>,1|N<3>} +A3H C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){3|C<3>,3|H<1>} +A3H N5 N[5a](C[5a]C[5a]N)(N[5a]C[5a]C){2|H<1>} +A3H C6 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +A3H C7 C(C[5a]C[5a,6a]C[5a])(N) +A3H C8 C[6a](C[6a]C[5a,6a]C[6a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,4|C<3>} +A3H C9 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +A3H C10 C[6a](C[6a]C[6a]H)2(H){1|C<4>,2|C<3>} +A3H C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +A3H C12 C[6a](C[6a]C[6a]H)2(CH3){1|H<1>,2|C<3>} +A3H C13 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +A3H C14 C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[6a]H){1|C<4>,1|H<1>} +A3H C15 C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|C<4>} +A3H C16 C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|N<3>} +A3H C17 C(N[5a]C[5a]N[5a])(H)3 +A3H C18 C(C[6a]C[6a]2)(H)3 +A3H H1 H(C[6a]C[6a]2) +A3H H2 H(N[5a]C[5a,6a]C[5a]) +A3H H3 H(C[5a]C[5a]N[5a]) +A3H H4 H(NC[5a]C[6a]) +A3H H5 H(C[6a]C[6a]2) +A3H H6 H(C[6a]C[6a]2) +A3H H7 H(C[6a]C[6a]2) +A3H H8 H(C[6a]C[6a]2) +A3H H9 H(C[5a]C[5a]2) +A3H H10 H(C[5a]C[5a]N[5a]) +A3H H11 H(CN[5a]HH) +A3H H12 H(CN[5a]HH) +A3H H13 H(CN[5a]HH) +A3H H14 H(CC[6a]HH) +A3H H15 H(CC[6a]HH) +A3H H16 H(CC[6a]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -A3H C12 C18 SINGLE n 1.508 0.0107 1.508 0.0107 -A3H C11 C12 DOUBLE y 1.384 0.0100 1.384 0.0100 -A3H C12 C13 SINGLE y 1.396 0.0100 1.396 0.0100 -A3H C10 C11 SINGLE y 1.383 0.0105 1.383 0.0105 -A3H C8 C13 DOUBLE y 1.392 0.0100 1.392 0.0100 -A3H N2 C7 TRIPLE n 1.149 0.0200 1.149 0.0200 -A3H C9 C10 DOUBLE y 1.379 0.0184 1.379 0.0184 -A3H C4 C7 SINGLE n 1.423 0.0100 1.423 0.0100 -A3H C8 C9 SINGLE y 1.388 0.0100 1.388 0.0100 -A3H C2 C8 SINGLE n 1.488 0.0100 1.488 0.0100 -A3H C4 C5 SINGLE y 1.436 0.0137 1.436 0.0137 -A3H C3 C4 DOUBLE y 1.379 0.0200 1.379 0.0200 -A3H C2 C5 DOUBLE y 1.407 0.0104 1.407 0.0104 -A3H C C2 SINGLE y 1.392 0.0118 1.392 0.0118 -A3H C5 C6 SINGLE y 1.413 0.0133 1.413 0.0133 -A3H N1 C3 SINGLE y 1.364 0.0124 1.364 0.0124 -A3H C C1 DOUBLE y 1.399 0.0200 1.399 0.0200 -A3H N1 C6 SINGLE y 1.363 0.0100 1.363 0.0100 -A3H N C6 DOUBLE y 1.342 0.0100 1.342 0.0100 -A3H N C1 SINGLE y 1.320 0.0117 1.320 0.0117 -A3H C1 N3 SINGLE n 1.391 0.0152 1.391 0.0152 -A3H N4 N5 SINGLE y 1.371 0.0100 1.371 0.0100 -A3H N5 C14 DOUBLE y 1.331 0.0100 1.331 0.0100 -A3H N4 C17 SINGLE n 1.460 0.0100 1.460 0.0100 -A3H N4 C16 SINGLE y 1.358 0.0100 1.358 0.0100 -A3H N3 C14 SINGLE n 1.392 0.0150 1.392 0.0150 -A3H C14 C15 SINGLE y 1.398 0.0108 1.398 0.0108 -A3H C15 C16 DOUBLE y 1.361 0.0140 1.361 0.0140 -A3H C H1 SINGLE n 1.082 0.0130 0.942 0.0177 -A3H N1 H2 SINGLE n 1.016 0.0100 0.883 0.0200 -A3H C3 H3 SINGLE n 1.082 0.0130 0.941 0.0142 -A3H N3 H4 SINGLE n 1.016 0.0100 0.875 0.0200 -A3H C9 H5 SINGLE n 1.082 0.0130 0.945 0.0170 -A3H C10 H6 SINGLE n 1.082 0.0130 0.945 0.0184 -A3H C11 H7 SINGLE n 1.082 0.0130 0.944 0.0174 -A3H C13 H8 SINGLE n 1.082 0.0130 0.944 0.0200 -A3H C15 H9 SINGLE n 1.082 0.0130 0.941 0.0146 -A3H C16 H10 SINGLE n 1.082 0.0130 0.945 0.0191 -A3H C17 H11 SINGLE n 1.089 0.0100 0.969 0.0184 -A3H C17 H12 SINGLE n 1.089 0.0100 0.969 0.0184 -A3H C17 H13 SINGLE n 1.089 0.0100 0.969 0.0184 -A3H C18 H14 SINGLE n 1.089 0.0100 0.971 0.0135 -A3H C18 H15 SINGLE n 1.089 0.0100 0.971 0.0135 -A3H C18 H16 SINGLE n 1.089 0.0100 0.971 0.0135 +A3H C12 C18 SINGLE n 1.506 0.0136 1.506 0.0136 +A3H C11 C12 DOUBLE y 1.383 0.0120 1.383 0.0120 +A3H C12 C13 SINGLE y 1.399 0.0142 1.399 0.0142 +A3H C10 C11 SINGLE y 1.383 0.0130 1.383 0.0130 +A3H C8 C13 DOUBLE y 1.394 0.0100 1.394 0.0100 +A3H N2 C7 TRIPLE n 1.143 0.0100 1.143 0.0100 +A3H C9 C10 DOUBLE y 1.384 0.0100 1.384 0.0100 +A3H C4 C7 SINGLE n 1.421 0.0100 1.421 0.0100 +A3H C8 C9 SINGLE y 1.390 0.0100 1.390 0.0100 +A3H C2 C8 SINGLE n 1.486 0.0100 1.486 0.0100 +A3H C4 C5 SINGLE y 1.436 0.0100 1.436 0.0100 +A3H C3 C4 DOUBLE y 1.385 0.0142 1.385 0.0142 +A3H C2 C5 DOUBLE y 1.409 0.0133 1.409 0.0133 +A3H C C2 SINGLE y 1.384 0.0146 1.384 0.0146 +A3H C5 C6 SINGLE y 1.419 0.0163 1.419 0.0163 +A3H N1 C3 SINGLE y 1.365 0.0124 1.365 0.0124 +A3H C C1 DOUBLE y 1.409 0.0200 1.409 0.0200 +A3H N1 C6 SINGLE y 1.363 0.0100 1.363 0.0100 +A3H N C6 DOUBLE y 1.346 0.0100 1.346 0.0100 +A3H N C1 SINGLE y 1.325 0.0164 1.325 0.0164 +A3H C1 N3 SINGLE n 1.390 0.0145 1.390 0.0145 +A3H N4 N5 SINGLE y 1.349 0.0200 1.349 0.0200 +A3H N5 C14 DOUBLE y 1.330 0.0158 1.330 0.0158 +A3H N4 C17 SINGLE n 1.451 0.0100 1.451 0.0100 +A3H N4 C16 SINGLE y 1.348 0.0123 1.348 0.0123 +A3H N3 C14 SINGLE n 1.388 0.0123 1.388 0.0123 +A3H C14 C15 SINGLE y 1.370 0.0200 1.370 0.0200 +A3H C15 C16 DOUBLE y 1.367 0.0100 1.367 0.0100 +A3H C H1 SINGLE n 1.085 0.0150 0.943 0.0186 +A3H N1 H2 SINGLE n 1.013 0.0120 0.884 0.0200 +A3H C3 H3 SINGLE n 1.085 0.0150 0.938 0.0112 +A3H N3 H4 SINGLE n 1.013 0.0120 0.868 0.0200 +A3H C9 H5 SINGLE n 1.085 0.0150 0.945 0.0176 +A3H C10 H6 SINGLE n 1.085 0.0150 0.945 0.0197 +A3H C11 H7 SINGLE n 1.085 0.0150 0.944 0.0143 +A3H C13 H8 SINGLE n 1.085 0.0150 0.943 0.0173 +A3H C15 H9 SINGLE n 1.085 0.0150 0.950 0.0100 +A3H C16 H10 SINGLE n 1.085 0.0150 0.944 0.0136 +A3H C17 H11 SINGLE n 1.092 0.0100 0.965 0.0145 +A3H C17 H12 SINGLE n 1.092 0.0100 0.965 0.0145 +A3H C17 H13 SINGLE n 1.092 0.0100 0.965 0.0145 +A3H C18 H14 SINGLE n 1.092 0.0100 0.972 0.0144 +A3H C18 H15 SINGLE n 1.092 0.0100 0.972 0.0144 +A3H C18 H16 SINGLE n 1.092 0.0100 0.972 0.0144 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -123,78 +170,79 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -A3H C6 N C1 117.075 2.40 -A3H C2 C C1 120.451 1.50 -A3H C2 C H1 118.766 1.50 -A3H C1 C H1 120.783 1.50 -A3H C C1 N 121.619 1.50 -A3H C C1 N3 120.839 3.00 -A3H N C1 N3 117.542 3.00 -A3H C3 N1 C6 108.416 1.50 -A3H C3 N1 H2 125.670 1.67 -A3H C6 N1 H2 125.914 1.50 -A3H C8 C2 C5 121.878 2.41 -A3H C8 C2 C 120.849 1.84 -A3H C5 C2 C 117.273 1.50 -A3H C4 C3 N1 107.966 1.50 -A3H C4 C3 H3 127.335 1.50 -A3H N1 C3 H3 124.699 1.50 -A3H C1 N3 C14 127.915 3.00 -A3H C1 N3 H4 116.110 2.17 -A3H C14 N3 H4 115.975 1.50 -A3H C7 C4 C5 126.630 1.50 -A3H C7 C4 C3 125.238 2.24 -A3H C5 C4 C3 108.132 1.50 -A3H N5 N4 C17 118.244 2.18 -A3H N5 N4 C16 111.649 1.50 -A3H C17 N4 C16 124.795 3.00 -A3H C4 C5 C2 134.642 2.28 -A3H C4 C5 C6 106.871 1.50 -A3H C2 C5 C6 118.487 1.50 -A3H N4 N5 C14 104.747 1.50 -A3H C5 C6 N1 108.615 1.50 -A3H C5 C6 N 125.095 1.50 -A3H N1 C6 N 126.291 1.65 -A3H N2 C7 C4 178.257 1.50 -A3H C13 C8 C9 118.542 1.50 -A3H C13 C8 C2 120.813 1.50 -A3H C9 C8 C2 120.645 1.50 -A3H C10 C9 C8 120.851 1.50 -A3H C10 C9 H5 119.588 1.50 -A3H C8 C9 H5 119.560 1.50 -A3H C11 C10 C9 120.012 1.50 -A3H C11 C10 H6 120.000 1.50 -A3H C9 C10 H6 119.988 1.50 -A3H C12 C11 C10 121.235 1.50 -A3H C12 C11 H7 119.229 1.50 -A3H C10 C11 H7 119.536 1.50 -A3H C18 C12 C11 121.334 1.50 -A3H C18 C12 C13 120.943 1.50 -A3H C11 C12 C13 117.723 1.50 -A3H C12 C13 C8 121.637 1.50 -A3H C12 C13 H8 119.011 1.50 -A3H C8 C13 H8 119.352 1.50 -A3H N5 C14 N3 122.301 1.53 -A3H N5 C14 C15 110.980 1.50 -A3H N3 C14 C15 126.720 3.00 -A3H C14 C15 C16 106.236 1.50 -A3H C14 C15 H9 127.449 1.50 -A3H C16 C15 H9 126.316 1.50 -A3H N4 C16 C15 106.670 1.50 -A3H N4 C16 H10 126.811 1.50 -A3H C15 C16 H10 126.518 1.85 -A3H N4 C17 H11 109.462 1.50 -A3H N4 C17 H12 109.462 1.50 -A3H N4 C17 H13 109.462 1.50 -A3H H11 C17 H12 109.466 1.50 -A3H H11 C17 H13 109.466 1.50 -A3H H12 C17 H13 109.466 1.50 -A3H C12 C18 H14 109.567 1.50 -A3H C12 C18 H15 109.567 1.50 -A3H C12 C18 H16 109.567 1.50 -A3H H14 C18 H15 109.348 1.50 -A3H H14 C18 H16 109.348 1.50 -A3H H15 C18 H16 109.348 1.50 +A3H C6 N C1 116.098 1.50 +A3H C2 C C1 120.661 1.50 +A3H C2 C H1 118.661 1.50 +A3H C1 C H1 120.678 1.50 +A3H C C1 N 121.810 2.04 +A3H C C1 N3 120.678 3.00 +A3H N C1 N3 117.511 3.00 +A3H C3 N1 C6 108.473 1.50 +A3H C3 N1 H2 126.012 1.50 +A3H C6 N1 H2 125.520 1.50 +A3H C8 C2 C5 121.684 3.00 +A3H C8 C2 C 120.775 3.00 +A3H C5 C2 C 117.541 1.50 +A3H C4 C3 N1 108.020 3.00 +A3H C4 C3 H3 126.343 3.00 +A3H N1 C3 H3 125.637 1.50 +A3H C1 N3 C14 125.504 3.00 +A3H C1 N3 H4 117.008 3.00 +A3H C14 N3 H4 117.488 1.75 +A3H C7 C4 C5 126.035 2.00 +A3H C7 C4 C3 126.182 3.00 +A3H C5 C4 C3 107.783 1.50 +A3H N5 N4 C17 120.414 1.50 +A3H N5 N4 C16 111.168 1.50 +A3H C17 N4 C16 128.418 1.50 +A3H C4 C5 C2 134.229 3.00 +A3H C4 C5 C6 107.238 1.51 +A3H C2 C5 C6 118.533 1.50 +A3H N4 N5 C14 104.957 1.50 +A3H C5 C6 N1 108.481 1.50 +A3H C5 C6 N 125.357 1.50 +A3H N1 C6 N 126.162 2.85 +A3H N2 C7 C4 180.000 3.00 +A3H C13 C8 C9 118.274 1.50 +A3H C13 C8 C2 120.973 1.50 +A3H C9 C8 C2 120.753 1.50 +A3H C10 C9 C8 120.806 1.50 +A3H C10 C9 H5 119.642 1.50 +A3H C8 C9 H5 119.552 1.50 +A3H C11 C10 C9 120.117 1.50 +A3H C11 C10 H6 119.948 1.50 +A3H C9 C10 H6 119.935 1.50 +A3H C12 C11 C10 121.272 1.55 +A3H C12 C11 H7 119.215 1.50 +A3H C10 C11 H7 119.513 1.50 +A3H C18 C12 C11 121.222 1.75 +A3H C18 C12 C13 120.864 1.50 +A3H C11 C12 C13 117.914 1.50 +A3H C12 C13 C8 121.617 1.50 +A3H C12 C13 H8 119.168 1.50 +A3H C8 C13 H8 119.215 1.50 +A3H N5 C14 N3 122.440 3.00 +A3H N5 C14 C15 111.971 2.48 +A3H N3 C14 C15 125.589 3.00 +A3H C14 C15 C16 104.623 1.50 +A3H C14 C15 H9 127.474 1.50 +A3H C16 C15 H9 127.903 1.50 +A3H N4 C16 C15 107.281 1.50 +A3H N4 C16 H10 126.331 3.00 +A3H C15 C16 H10 126.388 1.50 +A3H N4 C17 H11 109.677 1.73 +A3H N4 C17 H12 109.677 1.73 +A3H N4 C17 H13 109.677 1.73 +A3H H11 C17 H12 109.386 2.49 +A3H H11 C17 H13 109.386 2.49 +A3H H12 C17 H13 109.386 2.49 +A3H C12 C18 H14 109.565 1.50 +A3H C12 C18 H15 109.565 1.50 +A3H C12 C18 H16 109.565 1.50 +A3H H14 C18 H15 109.334 1.91 +A3H H14 C18 H16 109.334 1.91 +A3H H15 C18 H16 109.334 1.91 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -205,96 +253,132 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -A3H const_33 C5 C6 N C1 0.000 10.0 2 -A3H const_72 N3 C1 N C6 180.000 10.0 2 -A3H const_35 C4 C5 C6 N1 0.000 10.0 2 -A3H const_24 N3 C14 N5 N4 180.000 10.0 2 -A3H const_63 C13 C8 C9 C10 0.000 10.0 2 -A3H const_sp2_sp2_1 C12 C13 C8 C9 0.000 5.0 2 -A3H const_17 C11 C10 C9 C8 0.000 10.0 2 -A3H const_13 C9 C10 C11 C12 0.000 10.0 2 -A3H const_10 C10 C11 C12 C18 180.000 10.0 2 -A3H const_sp2_sp2_7 C18 C12 C13 C8 180.000 5.0 2 -A3H sp2_sp3_1 C11 C12 C18 H14 150.000 10.0 6 -A3H const_48 C2 C C1 N3 180.000 10.0 2 -A3H const_44 C1 C C2 C8 180.000 10.0 2 -A3H const_27 N3 C14 C15 C16 180.000 10.0 2 -A3H const_29 C14 C15 C16 N4 0.000 10.0 2 -A3H sp2_sp2_5 C C1 N3 C14 180.000 5.0 2 -A3H const_67 C5 C6 N1 C3 0.000 10.0 2 -A3H const_51 C4 C3 N1 C6 0.000 10.0 2 -A3H const_42 C8 C2 C5 C4 0.000 10.0 2 -A3H sp2_sp2_1 C5 C2 C8 C13 180.000 5.0 2 -A3H const_56 N1 C3 C4 C7 180.000 10.0 2 -A3H sp2_sp2_11 N5 C14 N3 C1 0.000 5.0 2 -A3H const_62 C7 C4 C5 C2 0.000 10.0 2 -A3H other_tor_1 N2 C7 C4 C5 90.000 10.0 1 -A3H const_22 C17 N4 N5 C14 180.000 10.0 2 -A3H const_74 C15 C16 N4 C17 180.000 10.0 2 -A3H sp2_sp3_7 N5 N4 C17 H11 150.000 10.0 6 +A3H const_0 C5 C6 N C1 0.000 0.0 1 +A3H const_1 N3 C1 N C6 180.000 0.0 1 +A3H const_2 C4 C5 C6 N1 0.000 0.0 1 +A3H const_3 N3 C14 N5 N4 180.000 0.0 1 +A3H const_4 C13 C8 C9 C10 0.000 0.0 1 +A3H const_5 C12 C13 C8 C9 0.000 0.0 1 +A3H const_6 C11 C10 C9 C8 0.000 0.0 1 +A3H const_7 C9 C10 C11 C12 0.000 0.0 1 +A3H const_8 C10 C11 C12 C18 180.000 0.0 1 +A3H const_9 C18 C12 C13 C8 180.000 0.0 1 +A3H sp2_sp3_1 C11 C12 C18 H14 150.000 20.0 6 +A3H const_10 C2 C C1 N3 180.000 0.0 1 +A3H const_11 C1 C C2 C8 180.000 0.0 1 +A3H const_12 N3 C14 C15 C16 180.000 0.0 1 +A3H const_13 C14 C15 C16 N4 0.000 0.0 1 +A3H sp2_sp2_1 C C1 N3 C14 180.000 5.0 2 +A3H const_14 C5 C6 N1 C3 0.000 0.0 1 +A3H const_15 C4 C3 N1 C6 0.000 0.0 1 +A3H const_16 C8 C2 C5 C4 0.000 0.0 1 +A3H sp2_sp2_2 C5 C2 C8 C13 180.000 5.0 2 +A3H const_17 N1 C3 C4 C7 180.000 0.0 1 +A3H sp2_sp2_3 N5 C14 N3 C1 0.000 5.0 2 +A3H const_18 C7 C4 C5 C2 0.000 0.0 1 +A3H const_19 C17 N4 N5 C14 180.000 0.0 1 +A3H const_20 C15 C16 N4 C17 180.000 0.0 1 +A3H sp2_sp3_2 N5 N4 C17 H11 150.000 20.0 6 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -A3H plan-1 C 0.020 -A3H plan-1 C1 0.020 -A3H plan-1 C2 0.020 -A3H plan-1 C3 0.020 -A3H plan-1 C4 0.020 -A3H plan-1 C5 0.020 -A3H plan-1 C6 0.020 -A3H plan-1 C7 0.020 -A3H plan-1 C8 0.020 -A3H plan-1 H1 0.020 -A3H plan-1 H2 0.020 -A3H plan-1 H3 0.020 -A3H plan-1 N 0.020 -A3H plan-1 N1 0.020 -A3H plan-1 N3 0.020 -A3H plan-2 C14 0.020 -A3H plan-2 C15 0.020 -A3H plan-2 C16 0.020 -A3H plan-2 C17 0.020 -A3H plan-2 H10 0.020 -A3H plan-2 H9 0.020 -A3H plan-2 N3 0.020 -A3H plan-2 N4 0.020 -A3H plan-2 N5 0.020 -A3H plan-3 C10 0.020 -A3H plan-3 C11 0.020 -A3H plan-3 C12 0.020 -A3H plan-3 C13 0.020 -A3H plan-3 C18 0.020 -A3H plan-3 C2 0.020 -A3H plan-3 C8 0.020 -A3H plan-3 C9 0.020 -A3H plan-3 H5 0.020 -A3H plan-3 H6 0.020 -A3H plan-3 H7 0.020 -A3H plan-3 H8 0.020 -A3H plan-4 C1 0.020 -A3H plan-4 C14 0.020 -A3H plan-4 H4 0.020 -A3H plan-4 N3 0.020 +A3H plan-1 C 0.020 +A3H plan-1 C1 0.020 +A3H plan-1 C2 0.020 +A3H plan-1 C4 0.020 +A3H plan-1 C5 0.020 +A3H plan-1 C6 0.020 +A3H plan-1 C8 0.020 +A3H plan-1 H1 0.020 +A3H plan-1 N 0.020 +A3H plan-1 N1 0.020 +A3H plan-1 N3 0.020 +A3H plan-2 C2 0.020 +A3H plan-2 C3 0.020 +A3H plan-2 C4 0.020 +A3H plan-2 C5 0.020 +A3H plan-2 C6 0.020 +A3H plan-2 C7 0.020 +A3H plan-2 H2 0.020 +A3H plan-2 H3 0.020 +A3H plan-2 N 0.020 +A3H plan-2 N1 0.020 +A3H plan-3 C14 0.020 +A3H plan-3 C15 0.020 +A3H plan-3 C16 0.020 +A3H plan-3 C17 0.020 +A3H plan-3 H10 0.020 +A3H plan-3 H9 0.020 +A3H plan-3 N3 0.020 +A3H plan-3 N4 0.020 +A3H plan-3 N5 0.020 +A3H plan-4 C10 0.020 +A3H plan-4 C11 0.020 +A3H plan-4 C12 0.020 +A3H plan-4 C13 0.020 +A3H plan-4 C18 0.020 +A3H plan-4 C2 0.020 +A3H plan-4 C8 0.020 +A3H plan-4 C9 0.020 +A3H plan-4 H5 0.020 +A3H plan-4 H6 0.020 +A3H plan-4 H7 0.020 +A3H plan-4 H8 0.020 +A3H plan-5 C1 0.020 +A3H plan-5 C14 0.020 +A3H plan-5 H4 0.020 +A3H plan-5 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +A3H ring-1 N YES +A3H ring-1 C YES +A3H ring-1 C1 YES +A3H ring-1 C2 YES +A3H ring-1 C5 YES +A3H ring-1 C6 YES +A3H ring-2 N1 YES +A3H ring-2 C3 YES +A3H ring-2 C4 YES +A3H ring-2 C5 YES +A3H ring-2 C6 YES +A3H ring-3 N4 YES +A3H ring-3 N5 YES +A3H ring-3 C14 YES +A3H ring-3 C15 YES +A3H ring-3 C16 YES +A3H ring-4 C8 YES +A3H ring-4 C9 YES +A3H ring-4 C10 YES +A3H ring-4 C11 YES +A3H ring-4 C12 YES +A3H ring-4 C13 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -A3H InChI InChI 1.03 InChI=1S/C19H16N6/c1-12-4-3-5-13(8-12)15-9-17(22-16-6-7-25(2)24-16)23-19-18(15)14(10-20)11-21-19/h3-9,11H,1-2H3,(H2,21,22,23,24) -A3H InChIKey InChI 1.03 IQBHNQCIUDQGPV-UHFFFAOYSA-N -A3H SMILES_CANONICAL CACTVS 3.385 Cn1ccc(Nc2cc(c3cccc(C)c3)c4c([nH]cc4C#N)n2)n1 -A3H SMILES CACTVS 3.385 Cn1ccc(Nc2cc(c3cccc(C)c3)c4c([nH]cc4C#N)n2)n1 -A3H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1cccc(c1)c2cc(nc3c2c(c[nH]3)C#N)Nc4ccn(n4)C -A3H SMILES "OpenEye OEToolkits" 2.0.6 Cc1cccc(c1)c2cc(nc3c2c(c[nH]3)C#N)Nc4ccn(n4)C +A3H InChI InChI 1.03 "InChI=1S/C19H16N6/c1-12-4-3-5-13(8-12)15-9-17(22-16-6-7-25(2)24-16)23-19-18(15)14(10-20)11-21-19/h3-9,11H,1-2H3,(H2,21,22,23,24)" +A3H InChIKey InChI 1.03 IQBHNQCIUDQGPV-UHFFFAOYSA-N +A3H SMILES_CANONICAL CACTVS 3.385 "Cn1ccc(Nc2cc(c3cccc(C)c3)c4c([nH]cc4C#N)n2)n1" +A3H SMILES CACTVS 3.385 "Cn1ccc(Nc2cc(c3cccc(C)c3)c4c([nH]cc4C#N)n2)n1" +A3H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1)c2cc(nc3c2c(c[nH]3)C#N)Nc4ccn(n4)C" +A3H SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1)c2cc(nc3c2c(c[nH]3)C#N)Nc4ccn(n4)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -A3H acedrg 243 "dictionary generator" -A3H acedrg_database 11 "data source" -A3H rdkit 2017.03.2 "Chemoinformatics tool" -A3H refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +A3H acedrg 326 "dictionary generator" +A3H acedrg_database 12 "data source" +A3H rdkit 2023.03.3 "Chemoinformatics tool" +A3H servalcat 0.4.120 'optimization tool' diff --git a/a/A3J.cif b/a/A3J.cif index 424e3d800..2f498e594 100644 --- a/a/A3J.cif +++ b/a/A3J.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,113 +7,161 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -A3J A3J 2-ethyl-7-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile NON-POLYMER 41 24 . -# +A3J A3J "2-ethyl-7-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile" NON-POLYMER 41 24 . + data_comp_A3J -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -A3J N3 N NSP 0 -1.960 -1.760 18.676 -A3J C4 C CR15 0 -7.652 -2.292 22.182 -A3J N2 N NRD6 0 -5.508 -3.365 21.533 -A3J C7 C CR6 0 -5.099 -1.018 20.038 -A3J C6 C CR56 0 -6.265 -1.189 20.796 -A3J C9 C CR6 0 -4.383 -3.234 20.820 -A3J C13 C CH2 0 -4.675 2.378 18.826 -A3J C8 C CR6 0 -4.139 -2.055 20.048 -A3J C16 C CH3 0 -3.199 1.539 16.930 -A3J C1 C CH3 0 -10.716 -1.292 21.773 -A3J C2 C CH2 0 -9.533 -0.538 22.313 -A3J C3 C CR5 0 -8.224 -1.104 21.870 -A3J C5 C CR56 0 -6.434 -2.370 21.527 -A3J N1 N NR5 0 -7.380 -0.421 21.021 -A3J C10 C CT 0 -3.410 -4.384 20.882 -A3J F1 F F 0 -2.225 -4.023 21.368 -A3J F2 F F 0 -3.837 -5.380 21.658 -A3J F3 F F 0 -3.181 -4.922 19.687 -A3J C11 C CSP 0 -2.926 -1.913 19.279 -A3J N4 N NR5 0 -4.868 0.109 19.302 -A3J C12 C CH2 0 -4.318 1.341 19.864 -A3J C14 C CT 0 -4.601 1.607 17.502 -A3J C15 C CH2 0 -5.155 0.218 17.871 -A3J O1 O OH1 0 -5.456 2.274 16.558 -A3J H7 H H 0 -8.031 -2.943 22.748 -A3J H10 H H 0 -5.581 2.729 18.974 -A3J H11 H H 0 -4.034 3.123 18.835 -A3J H15 H H 0 -2.676 0.894 17.432 -A3J H14 H H 0 -2.780 2.413 16.990 -A3J H16 H H 0 -3.242 1.266 15.999 -A3J H2 H H 0 -11.538 -0.882 22.093 -A3J H4 H H 0 -10.678 -2.216 22.073 -A3J H3 H H 0 -10.701 -1.268 20.800 -A3J H5 H H 0 -9.568 -0.552 23.289 -A3J H6 H H 0 -9.590 0.392 22.020 -A3J H1 H H 0 -7.538 0.379 20.681 -A3J H8 H H 0 -3.349 1.274 19.978 -A3J H9 H H 0 -4.729 1.549 20.726 -A3J H12 H H 0 -6.119 0.169 17.700 -A3J H13 H H 0 -4.702 -0.488 17.364 -A3J H17 H H 0 -5.569 1.794 15.867 +A3J N3 N1 N NSP 0 -2.361 3.824 -0.034 +A3J C4 C1 C CR15 0 3.354 0.377 0.093 +A3J N2 N2 N N20 0 2.222 2.587 0.131 +A3J C7 C2 C CR6 0 -0.148 1.062 -0.061 +A3J C6 C3 C CR56 0 1.113 0.435 -0.005 +A3J C9 C4 C CR6 0 1.044 3.205 0.118 +A3J C13 C5 C CH2 0 -3.470 -0.492 0.446 +A3J C8 C6 C CR6 0 -0.164 2.478 0.071 +A3J C16 C7 C CH3 0 -3.787 -1.923 -1.675 +A3J C1 C8 C CH3 0 3.969 -2.715 1.395 +A3J C2 C9 C CH2 0 3.678 -2.191 0.019 +A3J C3 C10 C CR5 0 2.907 -0.901 0.030 +A3J C5 C11 C CR56 0 2.248 1.222 0.077 +A3J N1 N3 N NH1 0 1.538 -0.873 -0.038 +A3J C10 C12 C CT 0 1.131 4.711 0.186 +A3J F1 F1 F F 0 0.508 5.209 1.248 +A3J F2 F2 F F 0 2.383 5.152 0.259 +A3J F3 F3 F F 0 0.599 5.301 -0.878 +A3J C11 C13 C CSP 0 -1.387 3.227 0.013 +A3J N4 N4 N NH0 0 -1.322 0.320 -0.083 +A3J C12 C14 C CH2 0 -2.303 0.292 1.013 +A3J C14 C15 C CT 0 -2.844 -1.476 -0.565 +A3J C15 C16 C CH2 0 -1.630 -0.692 -1.105 +A3J O1 O1 O OH1 0 -2.423 -2.699 0.075 +A3J H7 H7 H H 0 4.253 0.643 0.156 +A3J H10 H10 H H 0 -3.939 -0.981 1.157 +A3J H11 H11 H H 0 -4.108 0.112 0.002 +A3J H15 H15 H H 0 -4.106 -1.147 -2.172 +A3J H14 H14 H H 0 -4.548 -2.391 -1.286 +A3J H16 H16 H H 0 -3.317 -2.524 -2.282 +A3J H2 H2 H H 0 4.461 -3.554 1.327 +A3J H4 H4 H H 0 3.131 -2.868 1.869 +A3J H3 H3 H H 0 4.504 -2.064 1.885 +A3J H5 H5 H H 0 4.520 -2.051 -0.452 +A3J H6 H6 H H 0 3.168 -2.859 -0.474 +A3J H1 H1 H H 0 1.042 -1.587 -0.086 +A3J H8 H8 H H 0 -1.933 -0.155 1.801 +A3J H9 H9 H H 0 -2.582 1.193 1.268 +A3J H12 H12 H H 0 -1.843 -0.256 -1.960 +A3J H13 H13 H H 0 -0.873 -1.296 -1.244 +A3J H17 H17 H H 0 -1.851 -2.605 0.687 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +A3J N3 N(CC[6a]) +A3J C4 C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>} +A3J N2 N[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +A3J C7 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(N[5]C[5]2){1|N<2>,2|C<3>,3|C<4>,5|H<1>} +A3J C6 C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]C[6a]N[5])(N[5a]C[5a]H){1|C<2>,1|C<3>,1|H<1>,3|C<4>} +A3J C9 C[6a](N[6a]C[5a,6a])(C[6a]C[6a]C)(CF3){1|N<3>,2|C<3>} +A3J C13 C[5](C[5]C[5]CO)(C[5]N[5]HH)(H)2{1|C<3>,2|H<1>} +A3J C8 C[6a](C[6a]C[5a,6a]N[5])(C[6a]N[6a]C)(CN){1|C<3>,1|N<3>,2|C<4>} +A3J C16 C(C[5]C[5]2O)(H)3 +A3J C1 C(CC[5a]HH)(H)3 +A3J C2 C(C[5a]C[5a]N[5a])(CH3)(H)2 +A3J C3 C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCHH){1|C<3>,1|N<2>} +A3J C5 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]){1|C<3>,1|H<1>,1|N<3>,2|C<4>} +A3J N1 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +A3J C10 C(C[6a]C[6a]N[6a])(F)3 +A3J F1 F(CC[6a]FF) +A3J F2 F(CC[6a]FF) +A3J F3 F(CC[6a]FF) +A3J C11 C(C[6a]C[6a]2)(N) +A3J N4 N[5](C[6a]C[5a,6a]C[6a])(C[5]C[5]HH)2{1|C<2>,1|C<4>,1|N<3>,1|O<2>,2|C<3>,2|H<1>} +A3J C12 C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(H)2{1|C<4>,1|O<2>,2|C<3>,2|H<1>} +A3J C14 C[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)(OH){1|C<3>,2|H<1>} +A3J C15 C[5](N[5]C[6a]C[5])(C[5]C[5]CO)(H)2{2|C<3>,4|H<1>} +A3J O1 O(C[5]C[5]2C)(H) +A3J H7 H(C[5a]C[5a,6a]C[5a]) +A3J H10 H(C[5]C[5]2H) +A3J H11 H(C[5]C[5]2H) +A3J H15 H(CC[5]HH) +A3J H14 H(CC[5]HH) +A3J H16 H(CC[5]HH) +A3J H2 H(CCHH) +A3J H4 H(CCHH) +A3J H3 H(CCHH) +A3J H5 H(CC[5a]CH) +A3J H6 H(CC[5a]CH) +A3J H1 H(N[5a]C[5a,6a]C[5a]) +A3J H8 H(C[5]C[5]N[5]H) +A3J H9 H(C[5]C[5]N[5]H) +A3J H12 H(C[5]C[5]N[5]H) +A3J H13 H(C[5]C[5]N[5]H) +A3J H17 H(OC[5]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -A3J C14 O1 SINGLE n 1.437 0.0121 1.437 0.0121 -A3J C16 C14 SINGLE n 1.515 0.0100 1.515 0.0100 -A3J C14 C15 SINGLE n 1.537 0.0197 1.537 0.0197 -A3J C13 C14 SINGLE n 1.534 0.0100 1.534 0.0100 -A3J N4 C15 SINGLE n 1.462 0.0100 1.462 0.0100 -A3J C13 C12 SINGLE n 1.513 0.0154 1.513 0.0154 -A3J N3 C11 TRIPLE n 1.149 0.0200 1.149 0.0200 -A3J N4 C12 SINGLE n 1.461 0.0100 1.461 0.0100 -A3J C7 N4 SINGLE n 1.363 0.0155 1.363 0.0155 -A3J C8 C11 SINGLE n 1.440 0.0102 1.440 0.0102 -A3J C10 F3 SINGLE n 1.330 0.0180 1.330 0.0180 -A3J C7 C8 DOUBLE y 1.407 0.0100 1.407 0.0100 -A3J C7 C6 SINGLE y 1.400 0.0102 1.400 0.0102 -A3J C9 C8 SINGLE y 1.396 0.0185 1.396 0.0185 -A3J C6 N1 SINGLE y 1.374 0.0100 1.374 0.0100 -A3J C6 C5 DOUBLE y 1.397 0.0100 1.397 0.0100 -A3J C9 C10 SINGLE n 1.503 0.0102 1.503 0.0102 -A3J C10 F1 SINGLE n 1.330 0.0180 1.330 0.0180 -A3J C10 F2 SINGLE n 1.330 0.0180 1.330 0.0180 -A3J N2 C9 DOUBLE y 1.320 0.0163 1.320 0.0163 -A3J C3 N1 SINGLE y 1.379 0.0100 1.379 0.0100 -A3J N2 C5 SINGLE y 1.355 0.0100 1.355 0.0100 -A3J C4 C5 SINGLE y 1.379 0.0200 1.379 0.0200 -A3J C4 C3 DOUBLE y 1.354 0.0148 1.354 0.0148 -A3J C2 C3 SINGLE n 1.493 0.0100 1.493 0.0100 -A3J C1 C2 SINGLE n 1.503 0.0200 1.503 0.0200 -A3J C4 H7 SINGLE n 1.082 0.0130 0.942 0.0149 -A3J C13 H10 SINGLE n 1.089 0.0100 0.983 0.0154 -A3J C13 H11 SINGLE n 1.089 0.0100 0.983 0.0154 -A3J C16 H15 SINGLE n 1.089 0.0100 0.971 0.0169 -A3J C16 H14 SINGLE n 1.089 0.0100 0.971 0.0169 -A3J C16 H16 SINGLE n 1.089 0.0100 0.971 0.0169 -A3J C1 H2 SINGLE n 1.089 0.0100 0.973 0.0120 -A3J C1 H4 SINGLE n 1.089 0.0100 0.973 0.0120 -A3J C1 H3 SINGLE n 1.089 0.0100 0.973 0.0120 -A3J C2 H5 SINGLE n 1.089 0.0100 0.976 0.0100 -A3J C2 H6 SINGLE n 1.089 0.0100 0.976 0.0100 -A3J N1 H1 SINGLE n 1.016 0.0100 0.884 0.0200 -A3J C12 H8 SINGLE n 1.089 0.0100 0.978 0.0120 -A3J C12 H9 SINGLE n 1.089 0.0100 0.978 0.0120 -A3J C15 H12 SINGLE n 1.089 0.0100 0.980 0.0135 -A3J C15 H13 SINGLE n 1.089 0.0100 0.980 0.0135 -A3J O1 H17 SINGLE n 0.970 0.0120 0.849 0.0200 +A3J C14 O1 SINGLE n 1.435 0.0129 1.435 0.0129 +A3J C16 C14 SINGLE n 1.519 0.0100 1.519 0.0100 +A3J C14 C15 SINGLE n 1.537 0.0100 1.537 0.0100 +A3J C13 C14 SINGLE n 1.538 0.0133 1.538 0.0133 +A3J N4 C15 SINGLE n 1.465 0.0103 1.465 0.0103 +A3J C13 C12 SINGLE n 1.515 0.0135 1.515 0.0135 +A3J N3 C11 TRIPLE n 1.143 0.0104 1.143 0.0104 +A3J N4 C12 SINGLE n 1.465 0.0105 1.465 0.0105 +A3J C7 N4 SINGLE n 1.357 0.0167 1.357 0.0167 +A3J C8 C11 SINGLE n 1.434 0.0100 1.434 0.0100 +A3J C10 F3 SINGLE n 1.328 0.0174 1.328 0.0174 +A3J C7 C8 DOUBLE y 1.410 0.0130 1.410 0.0130 +A3J C7 C6 SINGLE y 1.401 0.0109 1.401 0.0109 +A3J C9 C8 SINGLE y 1.398 0.0193 1.398 0.0193 +A3J C6 N1 SINGLE y 1.373 0.0100 1.373 0.0100 +A3J C6 C5 DOUBLE y 1.379 0.0176 1.379 0.0176 +A3J C9 C10 SINGLE n 1.506 0.0100 1.506 0.0100 +A3J C10 F1 SINGLE n 1.328 0.0174 1.328 0.0174 +A3J C10 F2 SINGLE n 1.328 0.0174 1.328 0.0174 +A3J N2 C9 DOUBLE y 1.330 0.0143 1.330 0.0143 +A3J C3 N1 SINGLE y 1.372 0.0100 1.372 0.0100 +A3J N2 C5 SINGLE y 1.369 0.0171 1.369 0.0171 +A3J C4 C5 SINGLE y 1.391 0.0200 1.391 0.0200 +A3J C4 C3 DOUBLE y 1.363 0.0200 1.363 0.0200 +A3J C2 C3 SINGLE n 1.502 0.0104 1.502 0.0104 +A3J C1 C2 SINGLE n 1.501 0.0200 1.501 0.0200 +A3J C4 H7 SINGLE n 1.085 0.0150 0.940 0.0100 +A3J C13 H10 SINGLE n 1.092 0.0100 0.983 0.0167 +A3J C13 H11 SINGLE n 1.092 0.0100 0.983 0.0167 +A3J C16 H15 SINGLE n 1.092 0.0100 0.974 0.0132 +A3J C16 H14 SINGLE n 1.092 0.0100 0.974 0.0132 +A3J C16 H16 SINGLE n 1.092 0.0100 0.974 0.0132 +A3J C1 H2 SINGLE n 1.092 0.0100 0.975 0.0134 +A3J C1 H4 SINGLE n 1.092 0.0100 0.975 0.0134 +A3J C1 H3 SINGLE n 1.092 0.0100 0.975 0.0134 +A3J C2 H5 SINGLE n 1.092 0.0100 0.975 0.0121 +A3J C2 H6 SINGLE n 1.092 0.0100 0.975 0.0121 +A3J N1 H1 SINGLE n 1.013 0.0120 0.875 0.0200 +A3J C12 H8 SINGLE n 1.092 0.0100 0.979 0.0143 +A3J C12 H9 SINGLE n 1.092 0.0100 0.979 0.0143 +A3J C15 H12 SINGLE n 1.092 0.0100 0.982 0.0158 +A3J C15 H13 SINGLE n 1.092 0.0100 0.982 0.0158 +A3J O1 H17 SINGLE n 0.972 0.0180 0.838 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -122,84 +169,85 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -A3J C5 C4 C3 107.749 1.50 -A3J C5 C4 H7 127.007 1.50 -A3J C3 C4 H7 125.244 1.50 -A3J C9 N2 C5 118.233 1.50 -A3J N4 C7 C8 118.752 1.50 -A3J N4 C7 C6 122.657 1.50 -A3J C8 C7 C6 118.591 1.50 -A3J C7 C6 N1 133.820 1.66 -A3J C7 C6 C5 119.388 1.51 -A3J N1 C6 C5 106.792 1.50 -A3J C8 C9 C10 121.599 1.56 -A3J C8 C9 N2 120.997 1.50 -A3J C10 C9 N2 117.405 1.50 -A3J C14 C13 C12 104.443 2.26 -A3J C14 C13 H10 110.448 1.50 -A3J C14 C13 H11 110.448 1.50 -A3J C12 C13 H10 110.805 1.50 -A3J C12 C13 H11 110.805 1.50 -A3J H10 C13 H11 108.877 1.50 -A3J C11 C8 C7 120.070 2.35 -A3J C11 C8 C9 119.713 1.50 -A3J C7 C8 C9 120.217 1.50 -A3J C14 C16 H15 109.501 1.50 -A3J C14 C16 H14 109.501 1.50 -A3J C14 C16 H16 109.501 1.50 -A3J H15 C16 H14 109.473 1.50 -A3J H15 C16 H16 109.473 1.50 -A3J H14 C16 H16 109.473 1.50 -A3J C2 C1 H2 109.659 1.50 -A3J C2 C1 H4 109.659 1.50 -A3J C2 C1 H3 109.659 1.50 -A3J H2 C1 H4 109.422 1.50 -A3J H2 C1 H3 109.422 1.50 -A3J H4 C1 H3 109.422 1.50 -A3J C3 C2 C1 113.066 1.50 -A3J C3 C2 H5 108.808 1.50 -A3J C3 C2 H6 108.808 1.50 -A3J C1 C2 H5 108.833 1.50 -A3J C1 C2 H6 108.833 1.50 -A3J H5 C2 H6 108.101 1.50 -A3J N1 C3 C4 108.570 1.50 -A3J N1 C3 C2 122.146 1.50 -A3J C4 C3 C2 129.284 1.50 -A3J C6 C5 N2 122.574 1.50 -A3J C6 C5 C4 107.600 1.70 -A3J N2 C5 C4 129.826 1.50 -A3J C6 N1 C3 109.290 1.50 -A3J C6 N1 H1 125.733 1.93 -A3J C3 N1 H1 124.977 1.50 -A3J F3 C10 C9 112.364 1.50 -A3J F3 C10 F1 106.502 1.50 -A3J F3 C10 F2 106.502 1.50 -A3J C9 C10 F1 112.364 1.50 -A3J C9 C10 F2 112.364 1.50 -A3J F1 C10 F2 106.502 1.50 -A3J N3 C11 C8 177.968 1.50 -A3J C15 N4 C12 112.580 1.50 -A3J C15 N4 C7 123.710 1.50 -A3J C12 N4 C7 123.710 1.50 -A3J C13 C12 N4 103.431 1.50 -A3J C13 C12 H8 111.145 1.50 -A3J C13 C12 H9 111.145 1.50 -A3J N4 C12 H8 111.085 1.50 -A3J N4 C12 H9 111.085 1.50 -A3J H8 C12 H9 109.052 1.50 -A3J O1 C14 C16 109.843 2.13 -A3J O1 C14 C15 111.535 1.50 -A3J O1 C14 C13 108.470 2.08 -A3J C16 C14 C15 113.745 2.48 -A3J C16 C14 C13 113.396 1.61 -A3J C15 C14 C13 104.443 2.26 -A3J C14 C15 N4 102.354 1.84 -A3J C14 C15 H12 110.842 1.50 -A3J C14 C15 H13 110.842 1.50 -A3J N4 C15 H12 111.085 1.50 -A3J N4 C15 H13 111.085 1.50 -A3J H12 C15 H13 109.083 1.50 -A3J C14 O1 H17 110.317 3.00 +A3J C5 C4 C3 107.702 3.00 +A3J C5 C4 H7 126.400 3.00 +A3J C3 C4 H7 125.898 1.50 +A3J C9 N2 C5 117.209 1.50 +A3J N4 C7 C8 121.005 1.67 +A3J N4 C7 C6 120.164 3.00 +A3J C8 C7 C6 118.831 1.54 +A3J C7 C6 N1 132.305 2.56 +A3J C7 C6 C5 119.912 3.00 +A3J N1 C6 C5 107.784 1.50 +A3J C8 C9 C10 123.759 3.00 +A3J C8 C9 N2 121.139 2.43 +A3J C10 C9 N2 115.102 1.50 +A3J C14 C13 C12 104.595 3.00 +A3J C14 C13 H10 110.514 1.50 +A3J C14 C13 H11 110.514 1.50 +A3J C12 C13 H10 110.780 1.50 +A3J C12 C13 H11 110.780 1.50 +A3J H10 C13 H11 108.849 1.50 +A3J C11 C8 C7 119.814 3.00 +A3J C11 C8 C9 119.820 2.34 +A3J C7 C8 C9 120.366 2.35 +A3J C14 C16 H15 109.543 1.50 +A3J C14 C16 H14 109.543 1.50 +A3J C14 C16 H16 109.543 1.50 +A3J H15 C16 H14 109.433 1.50 +A3J H15 C16 H16 109.433 1.50 +A3J H14 C16 H16 109.433 1.50 +A3J C2 C1 H2 109.538 1.50 +A3J C2 C1 H4 109.538 1.50 +A3J C2 C1 H3 109.538 1.50 +A3J H2 C1 H4 109.323 2.47 +A3J H2 C1 H3 109.323 2.47 +A3J H4 C1 H3 109.323 2.47 +A3J C3 C2 C1 112.980 1.50 +A3J C3 C2 H5 108.867 1.50 +A3J C3 C2 H6 108.867 1.50 +A3J C1 C2 H5 108.991 1.50 +A3J C1 C2 H6 108.991 1.50 +A3J H5 C2 H6 107.771 1.50 +A3J N1 C3 C4 108.370 1.50 +A3J N1 C3 C2 121.902 1.93 +A3J C4 C3 C2 129.728 2.70 +A3J C6 C5 N2 122.543 1.50 +A3J C6 C5 C4 107.101 1.50 +A3J N2 C5 C4 130.356 3.00 +A3J C6 N1 C3 109.043 1.50 +A3J C6 N1 H1 125.819 3.00 +A3J C3 N1 H1 125.138 2.75 +A3J F3 C10 C9 112.209 1.50 +A3J F3 C10 F1 106.376 1.57 +A3J F3 C10 F2 106.376 1.57 +A3J C9 C10 F1 112.209 1.50 +A3J C9 C10 F2 112.209 1.50 +A3J F1 C10 F2 106.376 1.57 +A3J N3 C11 C8 180.000 3.00 +A3J C15 N4 C12 112.741 1.50 +A3J C15 N4 C7 123.629 3.00 +A3J C12 N4 C7 123.629 3.00 +A3J C13 C12 N4 103.531 1.50 +A3J C13 C12 H8 111.122 1.50 +A3J C13 C12 H9 111.122 1.50 +A3J N4 C12 H8 111.059 1.50 +A3J N4 C12 H9 111.059 1.50 +A3J H8 C12 H9 108.858 1.50 +A3J O1 C14 C16 109.574 3.00 +A3J O1 C14 C15 108.558 3.00 +A3J O1 C14 C13 108.855 3.00 +A3J C16 C14 C15 111.248 1.50 +A3J C16 C14 C13 113.085 2.46 +A3J C15 C14 C13 104.595 3.00 +A3J C14 C15 N4 102.532 3.00 +A3J C14 C15 H12 110.761 1.50 +A3J C14 C15 H13 110.761 1.50 +A3J N4 C15 H12 110.961 1.50 +A3J N4 C15 H13 110.961 1.50 +A3J H12 C15 H13 109.051 1.50 +A3J C14 O1 H17 109.350 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -210,28 +258,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -A3J sp2_sp3_20 N1 C3 C2 C1 -90.000 10.0 6 -A3J const_15 C2 C3 N1 C6 180.000 10.0 2 -A3J sp2_sp3_7 C15 N4 C12 C13 0.000 10.0 6 -A3J sp2_sp3_1 C12 N4 C15 C14 0.000 10.0 6 -A3J const_35 C2 C3 C4 C5 180.000 10.0 2 -A3J const_sp2_sp2_1 C3 C4 C5 C6 0.000 5.0 2 -A3J sp3_sp3_13 O1 C14 C15 N4 180.000 10.0 3 -A3J sp3_sp3_19 C16 C14 O1 H17 180.000 10.0 3 -A3J const_31 C6 C5 N2 C9 0.000 10.0 2 -A3J const_18 C10 C9 N2 C5 180.000 10.0 2 -A3J sp2_sp2_1 C8 C7 N4 C15 180.000 5.0 2 -A3J const_30 N1 C6 C7 N4 0.000 10.0 2 -A3J const_26 N4 C7 C8 C11 0.000 10.0 2 -A3J const_sp2_sp2_5 N2 C5 C6 C7 0.000 5.0 2 -A3J const_11 C7 C6 N1 C3 180.000 10.0 2 -A3J sp2_sp3_13 C8 C9 C10 F3 150.000 10.0 6 -A3J const_22 C11 C8 C9 C10 0.000 10.0 2 -A3J sp3_sp3_31 N4 C12 C13 C14 180.000 10.0 3 -A3J sp3_sp3_2 C12 C13 C14 O1 180.000 10.0 3 -A3J other_tor_1 N3 C11 C8 C7 90.000 10.0 1 -A3J sp3_sp3_22 O1 C14 C16 H15 180.000 10.0 3 -A3J sp3_sp3_40 H2 C1 C2 C3 180.000 10.0 3 +A3J sp2_sp3_1 N1 C3 C2 C1 -90.000 20.0 6 +A3J const_0 C2 C3 N1 C6 180.000 0.0 1 +A3J sp2_sp3_2 C15 N4 C12 C13 0.000 20.0 6 +A3J sp2_sp3_3 C12 N4 C15 C14 0.000 20.0 6 +A3J const_1 C2 C3 C4 C5 180.000 0.0 1 +A3J const_2 C3 C4 C5 C6 0.000 0.0 1 +A3J sp3_sp3_1 O1 C14 C15 N4 180.000 10.0 3 +A3J sp3_sp3_2 C16 C14 O1 H17 180.000 10.0 3 +A3J const_3 C6 C5 N2 C9 0.000 0.0 1 +A3J const_4 C10 C9 N2 C5 180.000 0.0 1 +A3J sp2_sp2_1 C8 C7 N4 C15 180.000 5.0 2 +A3J const_5 N1 C6 C7 N4 0.000 0.0 1 +A3J const_6 N4 C7 C8 C11 0.000 0.0 1 +A3J const_7 N2 C5 C6 C7 0.000 0.0 1 +A3J const_8 C7 C6 N1 C3 180.000 0.0 1 +A3J sp2_sp3_4 C8 C9 C10 F3 150.000 20.0 6 +A3J const_9 C11 C8 C9 C10 0.000 0.0 1 +A3J sp3_sp3_3 N4 C12 C13 C14 180.000 10.0 3 +A3J sp3_sp3_4 C12 C13 C14 O1 180.000 10.0 3 +A3J sp3_sp3_5 O1 C14 C16 H15 180.000 10.0 3 +A3J sp3_sp3_6 H2 C1 C2 C3 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -240,51 +288,82 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -A3J chir_1 C10 F3 F1 F2 both -A3J chir_2 C14 O1 C15 C13 positive +A3J chir_1 C14 O1 C15 C13 positive +A3J chir_2 C10 F3 F1 F2 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -A3J plan-1 C10 0.020 -A3J plan-1 C11 0.020 -A3J plan-1 C2 0.020 -A3J plan-1 C3 0.020 -A3J plan-1 C4 0.020 -A3J plan-1 C5 0.020 -A3J plan-1 C6 0.020 -A3J plan-1 C7 0.020 -A3J plan-1 C8 0.020 -A3J plan-1 C9 0.020 -A3J plan-1 H1 0.020 -A3J plan-1 H7 0.020 -A3J plan-1 N1 0.020 -A3J plan-1 N2 0.020 -A3J plan-1 N4 0.020 -A3J plan-2 C12 0.020 -A3J plan-2 C15 0.020 -A3J plan-2 C7 0.020 -A3J plan-2 N4 0.020 +A3J plan-1 C2 0.020 +A3J plan-1 C3 0.020 +A3J plan-1 C4 0.020 +A3J plan-1 C5 0.020 +A3J plan-1 C6 0.020 +A3J plan-1 C7 0.020 +A3J plan-1 H1 0.020 +A3J plan-1 H7 0.020 +A3J plan-1 N1 0.020 +A3J plan-1 N2 0.020 +A3J plan-2 C10 0.020 +A3J plan-2 C11 0.020 +A3J plan-2 C4 0.020 +A3J plan-2 C5 0.020 +A3J plan-2 C6 0.020 +A3J plan-2 C7 0.020 +A3J plan-2 C8 0.020 +A3J plan-2 C9 0.020 +A3J plan-2 N1 0.020 +A3J plan-2 N2 0.020 +A3J plan-2 N4 0.020 +A3J plan-3 C12 0.020 +A3J plan-3 C15 0.020 +A3J plan-3 C7 0.020 +A3J plan-3 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +A3J ring-1 C4 YES +A3J ring-1 C6 YES +A3J ring-1 C3 YES +A3J ring-1 C5 YES +A3J ring-1 N1 YES +A3J ring-2 N2 YES +A3J ring-2 C7 YES +A3J ring-2 C6 YES +A3J ring-2 C9 YES +A3J ring-2 C8 YES +A3J ring-2 C5 YES +A3J ring-3 C13 NO +A3J ring-3 N4 NO +A3J ring-3 C12 NO +A3J ring-3 C14 NO +A3J ring-3 C15 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -A3J SMILES ACDLabs 12.01 N#Cc1c(c2nc(cc2nc1C(F)(F)F)CC)N3CCC(C)(C3)O -A3J InChI InChI 1.03 InChI=1S/C16H17F3N4O/c1-3-9-6-11-12(21-9)13(23-5-4-15(2,24)8-23)10(7-20)14(22-11)16(17,18)19/h6,21,24H,3-5,8H2,1-2H3/t15-/m0/s1 -A3J InChIKey InChI 1.03 PSWIJUOHBAWLCU-HNNXBMFYSA-N -A3J SMILES_CANONICAL CACTVS 3.385 CCc1[nH]c2c(c1)nc(c(C#N)c2N3CC[C@](C)(O)C3)C(F)(F)F -A3J SMILES CACTVS 3.385 CCc1[nH]c2c(c1)nc(c(C#N)c2N3CC[C](C)(O)C3)C(F)(F)F -A3J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CCc1cc2c([nH]1)c(c(c(n2)C(F)(F)F)C#N)N3CC[C@](C3)(C)O -A3J SMILES "OpenEye OEToolkits" 2.0.6 CCc1cc2c([nH]1)c(c(c(n2)C(F)(F)F)C#N)N3CCC(C3)(C)O +A3J SMILES ACDLabs 12.01 "N#Cc1c(c2nc(cc2nc1C(F)(F)F)CC)N3CCC(C)(C3)O" +A3J InChI InChI 1.03 "InChI=1S/C16H17F3N4O/c1-3-9-6-11-12(21-9)13(23-5-4-15(2,24)8-23)10(7-20)14(22-11)16(17,18)19/h6,21,24H,3-5,8H2,1-2H3/t15-/m0/s1" +A3J InChIKey InChI 1.03 PSWIJUOHBAWLCU-HNNXBMFYSA-N +A3J SMILES_CANONICAL CACTVS 3.385 "CCc1[nH]c2c(c1)nc(c(C#N)c2N3CC[C@](C)(O)C3)C(F)(F)F" +A3J SMILES CACTVS 3.385 "CCc1[nH]c2c(c1)nc(c(C#N)c2N3CC[C](C)(O)C3)C(F)(F)F" +A3J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1cc2c([nH]1)c(c(c(n2)C(F)(F)F)C#N)N3CC[C@](C3)(C)O" +A3J SMILES "OpenEye OEToolkits" 2.0.6 "CCc1cc2c([nH]1)c(c(c(n2)C(F)(F)F)C#N)N3CCC(C3)(C)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -A3J acedrg 243 "dictionary generator" -A3J acedrg_database 11 "data source" -A3J rdkit 2017.03.2 "Chemoinformatics tool" -A3J refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +A3J acedrg 326 "dictionary generator" +A3J acedrg_database 12 "data source" +A3J rdkit 2023.03.3 "Chemoinformatics tool" +A3J servalcat 0.4.120 'optimization tool' diff --git a/a/A3K.cif b/a/A3K.cif index fb5074958..acd5e418a 100644 --- a/a/A3K.cif +++ b/a/A3K.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,93 +7,131 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -A3K A3K 6-azanyl-4-(3-methylphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile NON-POLYMER 31 19 . -# +A3K A3K "6-azanyl-4-(3-methylphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile" NON-POLYMER 31 19 . + data_comp_A3K -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -A3K C01 C CH3 0 5.514 -5.695 13.596 -A3K C23 C CR6 0 5.183 -5.971 15.041 -A3K C21 C CR16 0 5.044 -4.923 15.958 -A3K C24 C CR16 0 5.008 -7.268 15.503 -A3K C26 C CR16 0 4.705 -7.523 16.832 -A3K C28 C CR16 0 4.573 -6.468 17.725 -A3K C30 C CR6 0 4.744 -5.155 17.302 -A3K C31 C CR6 0 4.599 -4.024 18.259 -A3K C15 C CR56 0 5.680 -3.201 18.644 -A3K C19 C CR16 0 3.349 -3.743 18.820 -A3K C18 C CR6 0 3.188 -2.674 19.733 -A3K N05 N NH2 0 1.966 -2.426 20.258 -A3K N17 N NRD6 0 4.214 -1.893 20.096 -A3K C16 C CR56 0 5.419 -2.158 19.562 -A3K N13 N NR5 0 6.580 -1.484 19.803 -A3K C10 C CR15 0 7.592 -2.048 19.076 -A3K C12 C CR5 0 7.081 -3.106 18.350 -A3K C09 C CSP 0 7.839 -3.936 17.476 -A3K N08 N NSP 0 8.436 -4.583 16.738 -A3K H1 H H 0 5.205 -4.806 13.356 -A3K H2 H H 0 5.076 -6.352 13.031 -A3K H3 H H 0 6.475 -5.748 13.466 -A3K H4 H H 0 5.163 -4.035 15.659 -A3K H5 H H 0 5.096 -7.988 14.900 -A3K H6 H H 0 4.588 -8.413 17.129 -A3K H7 H H 0 4.366 -6.645 18.630 -A3K H8 H H 0 2.615 -4.280 18.577 -A3K H9 H H 0 1.700 -1.599 20.376 -A3K H10 H H 0 1.441 -3.093 20.479 -A3K H11 H H 0 6.668 -0.791 20.344 -A3K H12 H H 0 8.484 -1.747 19.085 +A3K C01 C1 C CH3 0 2.239 -3.497 -0.446 +A3K C23 C2 C CR6 0 1.942 -2.103 -0.943 +A3K C21 C3 C CR16 0 1.023 -1.282 -0.276 +A3K C24 C4 C CR16 0 2.548 -1.605 -2.082 +A3K C26 C5 C CR16 0 2.273 -0.330 -2.536 +A3K C28 C6 C CR16 0 1.371 0.468 -1.856 +A3K C30 C7 C CR6 0 0.760 0.027 -0.682 +A3K C31 C8 C CR6 0 -0.242 0.874 0.036 +A3K C15 C9 C CR56 0 -1.502 0.447 0.535 +A3K C19 C10 C CR16 0 0.151 2.168 0.381 +A3K C18 C11 C CR6 0 -0.701 3.038 1.102 +A3K N05 N1 N NH2 0 -0.301 4.304 1.380 +A3K N17 N2 N N20 0 -1.896 2.663 1.535 +A3K C16 C12 C CR56 0 -2.272 1.404 1.248 +A3K N13 N3 N NH1 0 -3.460 0.845 1.614 +A3K C10 C13 C CR15 0 -3.505 -0.441 1.161 +A3K C12 C14 C CR5 0 -2.334 -0.727 0.482 +A3K C09 C15 C CSP 0 -2.078 -1.983 -0.131 +A3K N08 N4 N NSP 0 -1.881 -2.996 -0.623 +A3K H1 H1 H H 0 2.138 -3.529 0.521 +A3K H2 H2 H H 0 3.150 -3.743 -0.680 +A3K H3 H3 H H 0 1.621 -4.126 -0.854 +A3K H4 H4 H H 0 0.617 -1.604 0.511 +A3K H5 H5 H H 0 3.161 -2.145 -2.553 +A3K H6 H6 H H 0 2.698 -0.005 -3.315 +A3K H7 H7 H H 0 1.195 1.340 -2.174 +A3K H8 H8 H H 0 0.993 2.473 0.090 +A3K H9 H9 H H 0 -0.830 4.841 1.827 +A3K H10 H10 H H 0 0.485 4.592 1.117 +A3K H11 H11 H H 0 -4.090 1.249 2.085 +A3K H12 H12 H H 0 -4.219 -1.037 1.288 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +A3K C01 C(C[6a]C[6a]2)(H)3 +A3K C23 C[6a](C[6a]C[6a]H)2(CH3){1|H<1>,2|C<3>} +A3K C21 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +A3K C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +A3K C26 C[6a](C[6a]C[6a]H)2(H){1|C<4>,2|C<3>} +A3K C28 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +A3K C30 C[6a](C[6a]C[5a,6a]C[6a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,4|C<3>} +A3K C31 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,1|N<2>,2|H<1>,2|N<3>,3|C<3>} +A3K C15 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){3|C<3>,3|H<1>} +A3K C19 C[6a](C[6a]C[5a,6a]C[6a])(C[6a]N[6a]N)(H){4|C<3>} +A3K C18 C[6a](N[6a]C[5a,6a])(C[6a]C[6a]H)(NHH){1|N<3>,2|C<3>} +A3K N05 N(C[6a]C[6a]N[6a])(H)2 +A3K N17 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]N){2|H<1>,3|C<3>} +A3K C16 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +A3K N13 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|C<2>,2|C<3>} +A3K C10 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>} +A3K C12 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN){1|H<1>,1|N<2>,2|C<3>} +A3K C09 C(C[5a]C[5a,6a]C[5a])(N) +A3K N08 N(CC[5a]) +A3K H1 H(CC[6a]HH) +A3K H2 H(CC[6a]HH) +A3K H3 H(CC[6a]HH) +A3K H4 H(C[6a]C[6a]2) +A3K H5 H(C[6a]C[6a]2) +A3K H6 H(C[6a]C[6a]2) +A3K H7 H(C[6a]C[6a]2) +A3K H8 H(C[6a]C[6a]2) +A3K H9 H(NC[6a]H) +A3K H10 H(NC[6a]H) +A3K H11 H(N[5a]C[5a,6a]C[5a]) +A3K H12 H(C[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -A3K C01 C23 SINGLE n 1.508 0.0107 1.508 0.0107 -A3K C23 C24 DOUBLE y 1.384 0.0100 1.384 0.0100 -A3K C23 C21 SINGLE y 1.396 0.0100 1.396 0.0100 -A3K C24 C26 SINGLE y 1.383 0.0105 1.383 0.0105 -A3K C21 C30 DOUBLE y 1.392 0.0100 1.392 0.0100 -A3K C09 N08 TRIPLE n 1.149 0.0200 1.149 0.0200 -A3K C26 C28 DOUBLE y 1.379 0.0184 1.379 0.0184 -A3K C12 C09 SINGLE n 1.423 0.0100 1.423 0.0100 -A3K C28 C30 SINGLE y 1.388 0.0100 1.388 0.0100 -A3K C30 C31 SINGLE n 1.488 0.0100 1.488 0.0100 -A3K C15 C12 SINGLE y 1.436 0.0137 1.436 0.0137 -A3K C10 C12 DOUBLE y 1.379 0.0200 1.379 0.0200 -A3K C31 C15 SINGLE y 1.407 0.0104 1.407 0.0104 -A3K C31 C19 DOUBLE y 1.392 0.0118 1.392 0.0118 -A3K C15 C16 DOUBLE y 1.413 0.0133 1.413 0.0133 -A3K N13 C10 SINGLE y 1.364 0.0124 1.364 0.0124 -A3K C19 C18 SINGLE y 1.404 0.0155 1.404 0.0155 -A3K C16 N13 SINGLE y 1.363 0.0100 1.363 0.0100 -A3K N17 C16 SINGLE y 1.342 0.0100 1.342 0.0100 -A3K C18 N17 DOUBLE y 1.330 0.0151 1.330 0.0151 -A3K C18 N05 SINGLE n 1.353 0.0118 1.353 0.0118 -A3K C01 H1 SINGLE n 1.089 0.0100 0.971 0.0135 -A3K C01 H2 SINGLE n 1.089 0.0100 0.971 0.0135 -A3K C01 H3 SINGLE n 1.089 0.0100 0.971 0.0135 -A3K C21 H4 SINGLE n 1.082 0.0130 0.944 0.0200 -A3K C24 H5 SINGLE n 1.082 0.0130 0.944 0.0174 -A3K C26 H6 SINGLE n 1.082 0.0130 0.945 0.0184 -A3K C28 H7 SINGLE n 1.082 0.0130 0.945 0.0170 -A3K C19 H8 SINGLE n 1.082 0.0130 0.942 0.0177 -A3K N05 H9 SINGLE n 1.016 0.0100 0.877 0.0200 -A3K N05 H10 SINGLE n 1.016 0.0100 0.877 0.0200 -A3K N13 H11 SINGLE n 1.016 0.0100 0.883 0.0200 -A3K C10 H12 SINGLE n 1.082 0.0130 0.941 0.0142 +A3K C01 C23 SINGLE n 1.506 0.0136 1.506 0.0136 +A3K C23 C24 DOUBLE y 1.383 0.0120 1.383 0.0120 +A3K C23 C21 SINGLE y 1.399 0.0142 1.399 0.0142 +A3K C24 C26 SINGLE y 1.383 0.0130 1.383 0.0130 +A3K C21 C30 DOUBLE y 1.394 0.0100 1.394 0.0100 +A3K C09 N08 TRIPLE n 1.143 0.0100 1.143 0.0100 +A3K C26 C28 DOUBLE y 1.384 0.0100 1.384 0.0100 +A3K C12 C09 SINGLE n 1.421 0.0100 1.421 0.0100 +A3K C28 C30 SINGLE y 1.390 0.0100 1.390 0.0100 +A3K C30 C31 SINGLE n 1.486 0.0100 1.486 0.0100 +A3K C15 C12 SINGLE y 1.436 0.0100 1.436 0.0100 +A3K C10 C12 DOUBLE y 1.385 0.0142 1.385 0.0142 +A3K C31 C15 SINGLE y 1.409 0.0133 1.409 0.0133 +A3K C31 C19 DOUBLE y 1.384 0.0146 1.384 0.0146 +A3K C15 C16 DOUBLE y 1.419 0.0163 1.419 0.0163 +A3K N13 C10 SINGLE y 1.365 0.0124 1.365 0.0124 +A3K C19 C18 SINGLE y 1.412 0.0173 1.412 0.0173 +A3K C16 N13 SINGLE y 1.363 0.0100 1.363 0.0100 +A3K N17 C16 SINGLE y 1.346 0.0100 1.346 0.0100 +A3K C18 N17 DOUBLE y 1.328 0.0176 1.328 0.0176 +A3K C18 N05 SINGLE n 1.353 0.0106 1.353 0.0106 +A3K C01 H1 SINGLE n 1.092 0.0100 0.972 0.0144 +A3K C01 H2 SINGLE n 1.092 0.0100 0.972 0.0144 +A3K C01 H3 SINGLE n 1.092 0.0100 0.972 0.0144 +A3K C21 H4 SINGLE n 1.085 0.0150 0.943 0.0173 +A3K C24 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +A3K C26 H6 SINGLE n 1.085 0.0150 0.945 0.0197 +A3K C28 H7 SINGLE n 1.085 0.0150 0.945 0.0176 +A3K C19 H8 SINGLE n 1.085 0.0150 0.943 0.0186 +A3K N05 H9 SINGLE n 1.013 0.0120 0.875 0.0200 +A3K N05 H10 SINGLE n 1.013 0.0120 0.875 0.0200 +A3K N13 H11 SINGLE n 1.013 0.0120 0.884 0.0200 +A3K C10 H12 SINGLE n 1.085 0.0150 0.938 0.0112 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -102,59 +139,60 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -A3K C23 C01 H1 109.567 1.50 -A3K C23 C01 H2 109.567 1.50 -A3K C23 C01 H3 109.567 1.50 -A3K H1 C01 H2 109.348 1.50 -A3K H1 C01 H3 109.348 1.50 -A3K H2 C01 H3 109.348 1.50 -A3K C01 C23 C24 121.334 1.50 -A3K C01 C23 C21 120.943 1.50 -A3K C24 C23 C21 117.723 1.50 -A3K C23 C21 C30 121.637 1.50 -A3K C23 C21 H4 119.011 1.50 -A3K C30 C21 H4 119.352 1.50 -A3K C23 C24 C26 121.235 1.50 -A3K C23 C24 H5 119.229 1.50 -A3K C26 C24 H5 119.536 1.50 -A3K C24 C26 C28 120.012 1.50 -A3K C24 C26 H6 120.000 1.50 -A3K C28 C26 H6 119.988 1.50 -A3K C26 C28 C30 120.851 1.50 -A3K C26 C28 H7 119.588 1.50 -A3K C30 C28 H7 119.560 1.50 -A3K C21 C30 C28 118.542 1.50 -A3K C21 C30 C31 120.813 1.50 -A3K C28 C30 C31 120.645 1.50 -A3K C30 C31 C15 121.878 2.41 -A3K C30 C31 C19 120.849 1.84 -A3K C15 C31 C19 117.273 1.50 -A3K C12 C15 C31 134.642 2.28 -A3K C12 C15 C16 106.871 1.50 -A3K C31 C15 C16 118.487 1.50 -A3K C31 C19 C18 120.451 1.50 -A3K C31 C19 H8 118.766 1.50 -A3K C18 C19 H8 120.783 1.50 -A3K C19 C18 N17 121.619 1.50 -A3K C19 C18 N05 119.573 1.50 -A3K N17 C18 N05 118.808 1.50 -A3K C18 N05 H9 119.936 1.50 -A3K C18 N05 H10 119.936 1.50 -A3K H9 N05 H10 120.128 1.85 -A3K C16 N17 C18 117.075 2.40 -A3K C15 C16 N13 108.615 1.50 -A3K C15 C16 N17 125.095 1.50 -A3K N13 C16 N17 126.291 1.65 -A3K C10 N13 C16 108.416 1.50 -A3K C10 N13 H11 125.670 1.67 -A3K C16 N13 H11 125.914 1.50 -A3K C12 C10 N13 107.966 1.50 -A3K C12 C10 H12 127.335 1.50 -A3K N13 C10 H12 124.699 1.50 -A3K C09 C12 C15 126.630 1.50 -A3K C09 C12 C10 125.238 2.24 -A3K C15 C12 C10 108.132 1.50 -A3K N08 C09 C12 178.257 1.50 +A3K C23 C01 H1 109.565 1.50 +A3K C23 C01 H2 109.565 1.50 +A3K C23 C01 H3 109.565 1.50 +A3K H1 C01 H2 109.334 1.91 +A3K H1 C01 H3 109.334 1.91 +A3K H2 C01 H3 109.334 1.91 +A3K C01 C23 C24 121.222 1.75 +A3K C01 C23 C21 120.864 1.50 +A3K C24 C23 C21 117.914 1.50 +A3K C23 C21 C30 121.617 1.50 +A3K C23 C21 H4 119.168 1.50 +A3K C30 C21 H4 119.215 1.50 +A3K C23 C24 C26 121.272 1.55 +A3K C23 C24 H5 119.215 1.50 +A3K C26 C24 H5 119.513 1.50 +A3K C24 C26 C28 120.117 1.50 +A3K C24 C26 H6 119.948 1.50 +A3K C28 C26 H6 119.935 1.50 +A3K C26 C28 C30 120.806 1.50 +A3K C26 C28 H7 119.642 1.50 +A3K C30 C28 H7 119.552 1.50 +A3K C21 C30 C28 118.274 1.50 +A3K C21 C30 C31 120.973 1.50 +A3K C28 C30 C31 120.753 1.50 +A3K C30 C31 C15 121.684 3.00 +A3K C30 C31 C19 120.775 3.00 +A3K C15 C31 C19 117.541 1.50 +A3K C12 C15 C31 134.229 3.00 +A3K C12 C15 C16 107.238 1.51 +A3K C31 C15 C16 118.533 1.50 +A3K C31 C19 C18 120.661 1.50 +A3K C31 C19 H8 118.661 1.50 +A3K C18 C19 H8 120.678 1.50 +A3K C19 C18 N17 121.810 2.04 +A3K C19 C18 N05 120.201 1.50 +A3K N17 C18 N05 117.989 1.50 +A3K C18 N05 H9 119.647 3.00 +A3K C18 N05 H10 119.647 3.00 +A3K H9 N05 H10 120.706 3.00 +A3K C16 N17 C18 116.098 1.50 +A3K C15 C16 N13 108.481 1.50 +A3K C15 C16 N17 125.357 1.50 +A3K N13 C16 N17 126.162 2.85 +A3K C10 N13 C16 108.473 1.50 +A3K C10 N13 H11 126.012 1.50 +A3K C16 N13 H11 125.520 1.50 +A3K C12 C10 N13 108.020 3.00 +A3K C12 C10 H12 126.343 3.00 +A3K N13 C10 H12 125.637 1.50 +A3K C09 C12 C15 126.035 2.00 +A3K C09 C12 C10 126.182 3.00 +A3K C15 C12 C10 107.783 1.50 +A3K N08 C09 C12 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -165,80 +203,111 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -A3K sp2_sp3_1 C24 C23 C01 H1 150.000 10.0 6 -A3K sp2_sp2_5 C19 C18 N05 H9 180.000 5.0 2 -A3K const_28 N05 C18 N17 C16 180.000 10.0 2 -A3K const_25 C15 C16 N17 C18 0.000 10.0 2 -A3K const_13 C15 C16 N13 C10 0.000 10.0 2 -A3K const_sp2_sp2_9 C12 C10 N13 C16 0.000 5.0 2 -A3K const_sp2_sp2_6 N13 C10 C12 C09 180.000 5.0 2 -A3K other_tor_1 N08 C09 C12 C15 90.000 10.0 1 -A3K const_54 C30 C21 C23 C01 180.000 10.0 2 -A3K const_35 C01 C23 C24 C26 180.000 10.0 2 -A3K const_49 C23 C21 C30 C28 0.000 10.0 2 -A3K const_37 C23 C24 C26 C28 0.000 10.0 2 -A3K const_41 C24 C26 C28 C30 0.000 10.0 2 -A3K const_45 C26 C28 C30 C21 0.000 10.0 2 -A3K sp2_sp2_1 C21 C30 C31 C15 180.000 5.0 2 -A3K const_20 C12 C15 C31 C30 0.000 10.0 2 -A3K const_58 C18 C19 C31 C30 180.000 10.0 2 -A3K const_21 C12 C15 C16 N13 0.000 10.0 2 -A3K const_sp2_sp2_4 C09 C12 C15 C31 0.000 5.0 2 -A3K const_31 N05 C18 C19 C31 180.000 10.0 2 +A3K sp2_sp3_1 C24 C23 C01 H1 150.000 20.0 6 +A3K sp2_sp2_1 C19 C18 N05 H9 180.000 5.0 2 +A3K const_0 N05 C18 N17 C16 180.000 0.0 1 +A3K const_1 C15 C16 N17 C18 0.000 0.0 1 +A3K const_2 C15 C16 N13 C10 0.000 0.0 1 +A3K const_3 C12 C10 N13 C16 0.000 0.0 1 +A3K const_4 N13 C10 C12 C09 180.000 0.0 1 +A3K const_5 C30 C21 C23 C01 180.000 0.0 1 +A3K const_6 C01 C23 C24 C26 180.000 0.0 1 +A3K const_7 C23 C21 C30 C28 0.000 0.0 1 +A3K const_8 C23 C24 C26 C28 0.000 0.0 1 +A3K const_9 C24 C26 C28 C30 0.000 0.0 1 +A3K const_10 C26 C28 C30 C21 0.000 0.0 1 +A3K sp2_sp2_2 C21 C30 C31 C15 180.000 5.0 2 +A3K const_11 C12 C15 C31 C30 0.000 0.0 1 +A3K const_12 C18 C19 C31 C30 180.000 0.0 1 +A3K const_13 C12 C15 C16 N13 0.000 0.0 1 +A3K const_14 C09 C12 C15 C31 0.000 0.0 1 +A3K const_15 N05 C18 C19 C31 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -A3K plan-1 C09 0.020 -A3K plan-1 C10 0.020 -A3K plan-1 C12 0.020 -A3K plan-1 C15 0.020 -A3K plan-1 C16 0.020 -A3K plan-1 C18 0.020 -A3K plan-1 C19 0.020 -A3K plan-1 C30 0.020 -A3K plan-1 C31 0.020 -A3K plan-1 H11 0.020 -A3K plan-1 H12 0.020 -A3K plan-1 H8 0.020 -A3K plan-1 N05 0.020 -A3K plan-1 N13 0.020 -A3K plan-1 N17 0.020 -A3K plan-2 C01 0.020 -A3K plan-2 C21 0.020 -A3K plan-2 C23 0.020 -A3K plan-2 C24 0.020 -A3K plan-2 C26 0.020 -A3K plan-2 C28 0.020 -A3K plan-2 C30 0.020 -A3K plan-2 C31 0.020 -A3K plan-2 H4 0.020 -A3K plan-2 H5 0.020 -A3K plan-2 H6 0.020 -A3K plan-2 H7 0.020 -A3K plan-3 C18 0.020 -A3K plan-3 H10 0.020 -A3K plan-3 H9 0.020 -A3K plan-3 N05 0.020 +A3K plan-1 C12 0.020 +A3K plan-1 C15 0.020 +A3K plan-1 C16 0.020 +A3K plan-1 C18 0.020 +A3K plan-1 C19 0.020 +A3K plan-1 C30 0.020 +A3K plan-1 C31 0.020 +A3K plan-1 H8 0.020 +A3K plan-1 N05 0.020 +A3K plan-1 N13 0.020 +A3K plan-1 N17 0.020 +A3K plan-2 C09 0.020 +A3K plan-2 C10 0.020 +A3K plan-2 C12 0.020 +A3K plan-2 C15 0.020 +A3K plan-2 C16 0.020 +A3K plan-2 C31 0.020 +A3K plan-2 H11 0.020 +A3K plan-2 H12 0.020 +A3K plan-2 N13 0.020 +A3K plan-2 N17 0.020 +A3K plan-3 C01 0.020 +A3K plan-3 C21 0.020 +A3K plan-3 C23 0.020 +A3K plan-3 C24 0.020 +A3K plan-3 C26 0.020 +A3K plan-3 C28 0.020 +A3K plan-3 C30 0.020 +A3K plan-3 C31 0.020 +A3K plan-3 H4 0.020 +A3K plan-3 H5 0.020 +A3K plan-3 H6 0.020 +A3K plan-3 H7 0.020 +A3K plan-4 C18 0.020 +A3K plan-4 H10 0.020 +A3K plan-4 H9 0.020 +A3K plan-4 N05 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +A3K ring-1 C31 YES +A3K ring-1 C15 YES +A3K ring-1 C19 YES +A3K ring-1 C18 YES +A3K ring-1 N17 YES +A3K ring-1 C16 YES +A3K ring-2 C15 YES +A3K ring-2 C16 YES +A3K ring-2 N13 YES +A3K ring-2 C10 YES +A3K ring-2 C12 YES +A3K ring-3 C23 YES +A3K ring-3 C21 YES +A3K ring-3 C24 YES +A3K ring-3 C26 YES +A3K ring-3 C28 YES +A3K ring-3 C30 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -A3K InChI InChI 1.03 InChI=1S/C15H12N4/c1-9-3-2-4-10(5-9)12-6-13(17)19-15-14(12)11(7-16)8-18-15/h2-6,8H,1H3,(H3,17,18,19) -A3K InChIKey InChI 1.03 KWTGXMXCSXFSJX-UHFFFAOYSA-N -A3K SMILES_CANONICAL CACTVS 3.385 Cc1cccc(c1)c2cc(N)nc3[nH]cc(C#N)c23 -A3K SMILES CACTVS 3.385 Cc1cccc(c1)c2cc(N)nc3[nH]cc(C#N)c23 -A3K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1cccc(c1)c2cc(nc3c2c(c[nH]3)C#N)N -A3K SMILES "OpenEye OEToolkits" 2.0.6 Cc1cccc(c1)c2cc(nc3c2c(c[nH]3)C#N)N +A3K InChI InChI 1.03 "InChI=1S/C15H12N4/c1-9-3-2-4-10(5-9)12-6-13(17)19-15-14(12)11(7-16)8-18-15/h2-6,8H,1H3,(H3,17,18,19)" +A3K InChIKey InChI 1.03 KWTGXMXCSXFSJX-UHFFFAOYSA-N +A3K SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(c1)c2cc(N)nc3[nH]cc(C#N)c23" +A3K SMILES CACTVS 3.385 "Cc1cccc(c1)c2cc(N)nc3[nH]cc(C#N)c23" +A3K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1)c2cc(nc3c2c(c[nH]3)C#N)N" +A3K SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1)c2cc(nc3c2c(c[nH]3)C#N)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -A3K acedrg 243 "dictionary generator" -A3K acedrg_database 11 "data source" -A3K rdkit 2017.03.2 "Chemoinformatics tool" -A3K refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +A3K acedrg 326 "dictionary generator" +A3K acedrg_database 12 "data source" +A3K rdkit 2023.03.3 "Chemoinformatics tool" +A3K servalcat 0.4.120 'optimization tool' diff --git a/a/A3N.cif b/a/A3N.cif index 7251028a0..9ff6188bd 100644 --- a/a/A3N.cif +++ b/a/A3N.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,107 +7,152 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -A3N A3N "5'-deoxy-5'-(prop-2-yn-1-ylamino)adenosine" NON-POLYMER 38 22 . -# +A3N A3N "5'-deoxy-5'-(prop-2-yn-1-ylamino)adenosine" NON-POLYMER 38 22 . + data_comp_A3N -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -A3N C13 C CSP 0 15.591 10.054 13.504 -A3N C12 C CSP 0 14.612 10.126 12.854 -A3N C11 C CH2 0 13.374 10.216 12.072 -A3N N5 N NT1 0 13.297 9.187 11.019 -A3N C10 C CH2 0 13.680 9.612 9.667 -A3N C9 C CH1 0 15.168 9.884 9.549 -A3N O1 O O2 0 15.900 8.723 9.999 -A3N C8 C CH1 0 15.671 10.135 8.131 -A3N O2 O OH1 0 15.517 11.504 7.775 -A3N C7 C CH1 0 17.141 9.713 8.233 -A3N O3 O OH1 0 17.994 10.747 8.679 -A3N C6 C CH1 0 17.078 8.562 9.238 -A3N N3 N NR5 0 17.045 7.242 8.617 -A3N C5 C CR15 0 16.027 6.720 7.857 -A3N N4 N NRD5 0 16.267 5.508 7.424 -A3N C2 C CR56 0 17.524 5.206 7.926 -A3N C3 C CR56 0 18.017 6.269 8.665 -A3N N2 N NRD6 0 19.207 6.317 9.294 -A3N C4 C CR16 0 19.892 5.186 9.124 -A3N N1 N NRD6 0 19.547 4.083 8.441 -A3N C1 C CR6 0 18.342 4.060 7.817 -A3N N6 N NH2 0 17.994 2.969 7.139 -A3N H1 H H 0 16.377 9.996 14.035 -A3N H2 H H 0 13.315 11.106 11.663 -A3N H3 H H 0 12.606 10.113 12.673 -A3N H4 H H 0 13.754 8.453 11.213 -A3N H6 H H 0 13.187 10.428 9.430 -A3N H7 H H 0 13.436 8.908 9.028 -A3N H8 H H 0 15.408 10.657 10.116 -A3N H9 H H 0 15.190 9.557 7.485 -A3N H10 H H 0 14.688 11.683 7.734 -A3N H11 H H 0 17.461 9.379 7.353 -A3N H12 H H 0 17.742 11.021 9.441 -A3N H13 H H 0 17.859 8.621 9.834 -A3N H14 H H 0 15.232 7.188 7.668 -A3N H15 H H 0 20.739 5.156 9.542 -A3N H16 H H 0 18.188 2.177 7.461 -A3N H17 H H 0 17.572 3.049 6.374 +A3N C13 C13 C CSP 0 -6.122 2.691 1.659 +A3N C12 C12 C CSP 0 -5.502 1.694 1.581 +A3N C11 C11 C CH2 0 -4.742 0.445 1.491 +A3N N5 N5 N N31 0 -3.920 0.362 0.264 +A3N C10 C10 C CH2 0 -2.488 0.743 0.340 +A3N C9 C9 C CH1 0 -1.643 0.213 -0.797 +A3N O1 O1 O O2 0 -0.454 1.023 -0.920 +A3N C8 C8 C CH1 0 -1.131 -1.226 -0.658 +A3N O2 O2 O OH1 0 -2.062 -2.167 -1.183 +A3N C7 C7 C CH1 0 0.170 -1.208 -1.476 +A3N O3 O3 O OH1 0 -0.033 -1.467 -2.852 +A3N C6 C6 C CH1 0 0.677 0.222 -1.252 +A3N N3 N3 N NH0 0 1.674 0.326 -0.184 +A3N C5 C5 C CR15 0 1.485 0.618 1.144 +A3N N4 N4 N N20 0 2.592 0.633 1.845 +A3N C2 C2 C CR56 0 3.579 0.326 0.919 +A3N C3 C3 C CR56 0 3.027 0.134 -0.334 +A3N N2 N2 N N20 0 3.695 -0.176 -1.458 +A3N C4 C4 C CR16 0 4.999 -0.284 -1.226 +A3N N1 N1 N N20 0 5.669 -0.127 -0.078 +A3N C1 C1 C CR6 0 4.974 0.186 1.042 +A3N N6 N6 N NH2 0 5.635 0.343 2.190 +A3N H1 H1 H H 0 -6.626 3.497 1.724 +A3N H2 H2 H H 0 -4.169 0.362 2.285 +A3N H3 H3 H H 0 -5.372 -0.309 1.500 +A3N H4 H4 H H 0 -4.003 -0.447 -0.071 +A3N H6 H6 H H 0 -2.426 1.723 0.338 +A3N H7 H7 H H 0 -2.109 0.424 1.190 +A3N H8 H8 H H 0 -2.170 0.291 -1.632 +A3N H9 H9 H H 0 -0.931 -1.446 0.290 +A3N H10 H10 H H 0 -2.684 -2.307 -0.636 +A3N H11 H11 H H 0 0.816 -1.856 -1.095 +A3N H12 H12 H H 0 0.701 -1.598 -3.241 +A3N H13 H13 H H 0 1.082 0.568 -2.118 +A3N H14 H14 H H 0 0.637 0.795 1.514 +A3N H15 H15 H H 0 5.529 -0.501 -1.978 +A3N H16 H16 H H 0 6.511 0.245 2.215 +A3N H17 H17 H H 0 5.197 0.546 2.926 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +A3N C13 C(CC)(H) +A3N C12 C(CHHN)(CH) +A3N C11 C(NCH)(CC)(H)2 +A3N N5 N(CC[5]HH)(CCHH)(H) +A3N C10 C(C[5]C[5]O[5]H)(NCH)(H)2 +A3N C9 C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H){1|N<3>,1|O<2>,2|H<1>} +A3N O1 O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +A3N C8 C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +A3N O2 O(C[5]C[5]2H)(H) +A3N C7 C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +A3N O3 O(C[5]C[5]2H)(H) +A3N C6 C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +A3N N3 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +A3N C5 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +A3N N4 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +A3N C2 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +A3N C3 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +A3N N2 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +A3N C4 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +A3N N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +A3N C1 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +A3N N6 N(C[6a]C[5a,6a]N[6a])(H)2 +A3N H1 H(CC) +A3N H2 H(CCHN) +A3N H3 H(CCHN) +A3N H4 H(NCC) +A3N H6 H(CC[5]HN) +A3N H7 H(CC[5]HN) +A3N H8 H(C[5]C[5]O[5]C) +A3N H9 H(C[5]C[5]2O) +A3N H10 H(OC[5]) +A3N H11 H(C[5]C[5]2O) +A3N H12 H(OC[5]) +A3N H13 H(C[5]N[5a]C[5]O[5]) +A3N H14 H(C[5a]N[5a]2) +A3N H15 H(C[6a]N[6a]2) +A3N H16 H(NC[6a]H) +A3N H17 H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -A3N C1 N6 SINGLE n 1.330 0.0100 1.330 0.0100 -A3N N4 C2 SINGLE y 1.388 0.0100 1.388 0.0100 -A3N C5 N4 DOUBLE y 1.310 0.0100 1.310 0.0100 -A3N C2 C1 DOUBLE y 1.408 0.0100 1.408 0.0100 -A3N N1 C1 SINGLE y 1.354 0.0100 1.354 0.0100 -A3N C2 C3 SINGLE y 1.381 0.0100 1.381 0.0100 -A3N N3 C5 SINGLE y 1.372 0.0100 1.372 0.0100 -A3N C7 O3 SINGLE n 1.411 0.0100 1.411 0.0100 -A3N C8 C7 SINGLE n 1.531 0.0100 1.531 0.0100 -A3N C7 C6 SINGLE n 1.525 0.0100 1.525 0.0100 -A3N C4 N1 DOUBLE y 1.339 0.0100 1.339 0.0100 -A3N C8 O2 SINGLE n 1.422 0.0100 1.422 0.0100 -A3N C9 C8 SINGLE n 1.528 0.0117 1.528 0.0117 -A3N N3 C3 SINGLE y 1.374 0.0101 1.374 0.0101 -A3N C3 N2 DOUBLE y 1.343 0.0100 1.343 0.0100 -A3N C6 N3 SINGLE n 1.458 0.0100 1.458 0.0100 -A3N N2 C4 SINGLE y 1.330 0.0100 1.330 0.0100 -A3N O1 C6 SINGLE n 1.409 0.0100 1.409 0.0100 -A3N C9 O1 SINGLE n 1.446 0.0100 1.446 0.0100 -A3N C10 C9 SINGLE n 1.516 0.0118 1.516 0.0118 -A3N N5 C10 SINGLE n 1.465 0.0114 1.465 0.0114 -A3N C11 N5 SINGLE n 1.469 0.0136 1.469 0.0136 -A3N C12 C11 SINGLE n 1.466 0.0100 1.466 0.0100 -A3N C13 C12 TRIPLE n 1.178 0.0107 1.178 0.0107 -A3N C13 H1 SINGLE n 1.048 0.0100 0.950 0.0200 -A3N C11 H2 SINGLE n 1.089 0.0100 0.981 0.0131 -A3N C11 H3 SINGLE n 1.089 0.0100 0.981 0.0131 -A3N N5 H4 SINGLE n 1.036 0.0160 0.882 0.0200 -A3N C10 H6 SINGLE n 1.089 0.0100 0.982 0.0100 -A3N C10 H7 SINGLE n 1.089 0.0100 0.982 0.0100 -A3N C9 H8 SINGLE n 1.089 0.0100 0.988 0.0100 -A3N C8 H9 SINGLE n 1.089 0.0100 0.992 0.0200 -A3N O2 H10 SINGLE n 0.970 0.0120 0.849 0.0200 -A3N C7 H11 SINGLE n 1.089 0.0100 0.994 0.0200 -A3N O3 H12 SINGLE n 0.970 0.0120 0.849 0.0200 -A3N C6 H13 SINGLE n 1.089 0.0100 0.984 0.0200 -A3N C5 H14 SINGLE n 1.082 0.0130 0.942 0.0170 -A3N C4 H15 SINGLE n 1.082 0.0130 0.945 0.0200 -A3N N6 H16 SINGLE n 1.016 0.0100 0.877 0.0200 -A3N N6 H17 SINGLE n 1.016 0.0100 0.877 0.0200 +A3N C1 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +A3N N4 C2 SINGLE y 1.388 0.0100 1.388 0.0100 +A3N C5 N4 DOUBLE y 1.311 0.0100 1.311 0.0100 +A3N C2 C1 DOUBLE y 1.407 0.0100 1.407 0.0100 +A3N N1 C1 SINGLE y 1.355 0.0106 1.355 0.0106 +A3N C2 C3 SINGLE y 1.382 0.0100 1.382 0.0100 +A3N N3 C5 SINGLE y 1.371 0.0100 1.371 0.0100 +A3N C7 O3 SINGLE n 1.412 0.0100 1.412 0.0100 +A3N C8 C7 SINGLE n 1.532 0.0103 1.532 0.0103 +A3N C7 C6 SINGLE n 1.528 0.0100 1.528 0.0100 +A3N C4 N1 DOUBLE y 1.338 0.0100 1.338 0.0100 +A3N C8 O2 SINGLE n 1.422 0.0100 1.422 0.0100 +A3N C9 C8 SINGLE n 1.527 0.0118 1.527 0.0118 +A3N N3 C3 SINGLE y 1.374 0.0101 1.374 0.0101 +A3N C3 N2 DOUBLE y 1.344 0.0100 1.344 0.0100 +A3N C6 N3 SINGLE n 1.462 0.0102 1.462 0.0102 +A3N N2 C4 SINGLE y 1.329 0.0100 1.329 0.0100 +A3N O1 C6 SINGLE n 1.423 0.0100 1.423 0.0100 +A3N C9 O1 SINGLE n 1.444 0.0100 1.444 0.0100 +A3N C10 C9 SINGLE n 1.504 0.0122 1.504 0.0122 +A3N N5 C10 SINGLE n 1.465 0.0150 1.465 0.0150 +A3N C11 N5 SINGLE n 1.469 0.0153 1.469 0.0153 +A3N C12 C11 SINGLE n 1.465 0.0138 1.465 0.0138 +A3N C13 C12 TRIPLE n 1.177 0.0139 1.177 0.0139 +A3N C13 H1 SINGLE n 1.044 0.0220 0.953 0.0200 +A3N C11 H2 SINGLE n 1.092 0.0100 0.982 0.0153 +A3N C11 H3 SINGLE n 1.092 0.0100 0.982 0.0153 +A3N N5 H4 SINGLE n 1.018 0.0520 0.874 0.0200 +A3N C10 H6 SINGLE n 1.092 0.0100 0.981 0.0171 +A3N C10 H7 SINGLE n 1.092 0.0100 0.981 0.0171 +A3N C9 H8 SINGLE n 1.092 0.0100 0.989 0.0200 +A3N C8 H9 SINGLE n 1.092 0.0100 0.991 0.0200 +A3N O2 H10 SINGLE n 0.972 0.0180 0.839 0.0200 +A3N C7 H11 SINGLE n 1.092 0.0100 0.991 0.0200 +A3N O3 H12 SINGLE n 0.972 0.0180 0.839 0.0200 +A3N C6 H13 SINGLE n 1.092 0.0100 1.016 0.0200 +A3N C5 H14 SINGLE n 1.085 0.0150 0.942 0.0168 +A3N C4 H15 SINGLE n 1.085 0.0150 0.946 0.0200 +A3N N6 H16 SINGLE n 1.013 0.0120 0.880 0.0200 +A3N N6 H17 SINGLE n 1.013 0.0120 0.880 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -116,74 +160,75 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -A3N C12 C13 H1 179.517 1.50 -A3N C11 C12 C13 178.786 1.50 -A3N N5 C11 C12 111.850 1.90 -A3N N5 C11 H2 109.140 1.50 -A3N N5 C11 H3 109.140 1.50 -A3N C12 C11 H2 109.381 1.50 -A3N C12 C11 H3 109.381 1.50 -A3N H2 C11 H3 107.977 1.50 -A3N C10 N5 C11 112.615 2.70 -A3N C10 N5 H4 107.704 3.00 -A3N C11 N5 H4 111.861 3.00 -A3N C9 C10 N5 110.786 2.77 -A3N C9 C10 H6 109.022 1.50 -A3N C9 C10 H7 109.022 1.50 -A3N N5 C10 H6 109.389 1.50 -A3N N5 C10 H7 109.389 1.50 -A3N H6 C10 H7 108.479 1.50 -A3N C8 C9 O1 105.508 1.50 -A3N C8 C9 C10 115.298 1.50 -A3N C8 C9 H8 109.143 1.50 -A3N O1 C9 C10 108.989 1.51 -A3N O1 C9 H8 109.115 1.50 -A3N C10 C9 H8 109.467 1.50 -A3N C6 O1 C9 109.426 1.50 -A3N C7 C8 O2 111.581 2.83 -A3N C7 C8 C9 102.352 1.50 -A3N C7 C8 H9 110.504 1.75 -A3N O2 C8 C9 110.985 2.41 -A3N O2 C8 H9 110.380 1.67 -A3N C9 C8 H9 110.624 1.81 -A3N C8 O2 H10 108.744 3.00 -A3N O3 C7 C8 112.782 2.45 -A3N O3 C7 C6 111.715 2.69 -A3N O3 C7 H11 110.448 1.97 -A3N C8 C7 C6 101.239 1.50 -A3N C8 C7 H11 110.596 1.51 -A3N C6 C7 H11 110.636 1.70 -A3N C7 O3 H12 109.103 2.13 -A3N C7 C6 N3 113.824 1.50 -A3N C7 C6 O1 106.047 1.50 -A3N C7 C6 H13 109.015 1.50 -A3N N3 C6 O1 108.477 1.50 -A3N N3 C6 H13 109.561 1.50 -A3N O1 C6 H13 109.807 1.50 -A3N C5 N3 C3 105.693 1.50 -A3N C5 N3 C6 126.848 1.91 -A3N C3 N3 C6 127.459 1.80 -A3N N4 C5 N3 113.469 1.50 -A3N N4 C5 H14 123.326 1.50 -A3N N3 C5 H14 123.206 1.50 -A3N C2 N4 C5 104.739 1.50 -A3N N4 C2 C1 132.250 1.50 -A3N N4 C2 C3 110.483 1.50 -A3N C1 C2 C3 117.267 1.50 -A3N C2 C3 N3 105.616 1.50 -A3N C2 C3 N2 126.489 1.50 -A3N N3 C3 N2 127.895 1.50 -A3N C3 N2 C4 110.982 1.50 -A3N N1 C4 N2 129.332 1.50 -A3N N1 C4 H15 115.313 1.50 -A3N N2 C4 H15 115.355 1.50 -A3N C1 N1 C4 118.521 1.50 -A3N N6 C1 C2 123.792 1.50 -A3N N6 C1 N1 118.799 1.50 -A3N C2 C1 N1 117.409 1.50 -A3N C1 N6 H16 119.723 1.50 -A3N C1 N6 H17 119.723 1.50 -A3N H16 N6 H17 120.554 1.88 +A3N C12 C13 H1 180.000 3.00 +A3N C11 C12 C13 180.000 3.00 +A3N N5 C11 C12 112.422 3.00 +A3N N5 C11 H2 109.059 1.56 +A3N N5 C11 H3 109.059 1.56 +A3N C12 C11 H2 109.087 1.50 +A3N C12 C11 H3 109.087 1.50 +A3N H2 C11 H3 108.247 1.97 +A3N C10 N5 C11 112.451 3.00 +A3N C10 N5 H4 107.412 3.00 +A3N C11 N5 H4 111.478 3.00 +A3N C9 C10 N5 110.715 3.00 +A3N C9 C10 H6 108.953 1.50 +A3N C9 C10 H7 108.953 1.50 +A3N N5 C10 H6 109.396 1.50 +A3N N5 C10 H7 109.396 1.50 +A3N H6 C10 H7 108.343 1.50 +A3N C8 C9 O1 105.543 1.50 +A3N C8 C9 C10 115.315 1.50 +A3N C8 C9 H8 109.150 1.50 +A3N O1 C9 C10 108.990 2.06 +A3N O1 C9 H8 109.056 2.47 +A3N C10 C9 H8 108.985 3.00 +A3N C6 O1 C9 109.526 3.00 +A3N C7 C8 O2 111.671 3.00 +A3N C7 C8 C9 102.511 1.50 +A3N C7 C8 H9 110.454 1.85 +A3N O2 C8 C9 110.821 3.00 +A3N O2 C8 H9 110.541 2.08 +A3N C9 C8 H9 110.726 2.46 +A3N C8 O2 H10 109.389 3.00 +A3N O3 C7 C8 112.677 3.00 +A3N O3 C7 C6 110.814 3.00 +A3N O3 C7 H11 110.904 1.50 +A3N C8 C7 C6 101.406 1.50 +A3N C8 C7 H11 110.788 1.91 +A3N C6 C7 H11 110.342 1.91 +A3N C7 O3 H12 109.217 3.00 +A3N C7 C6 N3 113.380 2.77 +A3N C7 C6 O1 106.114 1.65 +A3N C7 C6 H13 109.222 1.50 +A3N N3 C6 O1 108.577 1.50 +A3N N3 C6 H13 109.411 1.50 +A3N O1 C6 H13 109.833 2.53 +A3N C5 N3 C3 105.958 1.50 +A3N C5 N3 C6 127.072 3.00 +A3N C3 N3 C6 126.969 2.94 +A3N N4 C5 N3 113.692 1.50 +A3N N4 C5 H14 123.359 1.50 +A3N N3 C5 H14 122.949 1.50 +A3N C2 N4 C5 103.906 1.50 +A3N N4 C2 C1 131.998 1.50 +A3N N4 C2 C3 110.646 1.50 +A3N C1 C2 C3 117.356 1.50 +A3N C2 C3 N3 105.797 1.50 +A3N C2 C3 N2 126.355 1.50 +A3N N3 C3 N2 127.848 1.50 +A3N C3 N2 C4 111.101 1.50 +A3N N1 C4 N2 129.210 1.50 +A3N N1 C4 H15 115.363 1.50 +A3N N2 C4 H15 115.427 1.50 +A3N C1 N1 C4 118.603 1.50 +A3N N6 C1 C2 123.773 1.50 +A3N N6 C1 N1 118.852 1.50 +A3N C2 C1 N1 117.375 1.50 +A3N C1 N6 H16 119.818 3.00 +A3N C1 N6 H17 119.818 3.00 +A3N H16 N6 H17 120.363 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -194,30 +239,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -A3N other_tor_1 C11 C12 C13 H1 180.000 10.0 1 -A3N sp2_sp3_1 C5 N3 C6 C7 150.000 10.0 6 -A3N const_13 N4 C5 N3 C3 0.000 10.0 2 -A3N const_25 C2 C3 N3 C5 0.000 10.0 2 -A3N const_17 N3 C5 N4 C2 0.000 10.0 2 -A3N const_20 C1 C2 N4 C5 180.000 10.0 2 -A3N const_21 N4 C2 C3 N3 0.000 10.0 2 -A3N const_sp2_sp2_4 N6 C1 C2 N4 0.000 5.0 2 -A3N const_11 C2 C3 N2 C4 0.000 10.0 2 -A3N const_sp2_sp2_9 N1 C4 N2 C3 0.000 5.0 2 -A3N const_sp2_sp2_7 N2 C4 N1 C1 0.000 5.0 2 -A3N const_sp2_sp2_6 N6 C1 N1 C4 180.000 5.0 2 -A3N sp3_sp3_61 C13 C12 C11 N5 180.000 10.0 3 -A3N sp2_sp2_1 C2 C1 N6 H16 180.000 5.0 2 -A3N sp3_sp3_55 C12 C11 N5 C10 180.000 10.0 3 -A3N sp3_sp3_50 C9 C10 N5 C11 -60.000 10.0 3 -A3N sp3_sp3_40 N5 C10 C9 C8 180.000 10.0 3 -A3N sp3_sp3_38 C10 C9 O1 C6 60.000 10.0 3 -A3N sp3_sp3_5 O2 C8 C9 C10 60.000 10.0 3 -A3N sp3_sp3_28 C7 C6 O1 C9 -60.000 10.0 3 -A3N sp3_sp3_34 C7 C8 O2 H10 180.000 10.0 3 -A3N sp3_sp3_14 O3 C7 C8 O2 -60.000 10.0 3 -A3N sp3_sp3_31 C8 C7 O3 H12 180.000 10.0 3 -A3N sp3_sp3_23 N3 C6 C7 O3 60.000 10.0 3 +A3N sp2_sp3_1 C5 N3 C6 C7 150.000 20.0 6 +A3N const_0 N4 C5 N3 C3 0.000 0.0 1 +A3N const_1 C2 C3 N3 C5 0.000 0.0 1 +A3N const_2 N3 C5 N4 C2 0.000 0.0 1 +A3N const_3 C1 C2 N4 C5 180.000 0.0 1 +A3N const_4 N4 C2 C3 N3 0.000 0.0 1 +A3N const_5 N6 C1 C2 N4 0.000 0.0 1 +A3N const_6 C2 C3 N2 C4 0.000 0.0 1 +A3N const_7 N1 C4 N2 C3 0.000 0.0 1 +A3N const_8 N2 C4 N1 C1 0.000 0.0 1 +A3N const_9 N6 C1 N1 C4 180.000 0.0 1 +A3N sp2_sp2_1 C2 C1 N6 H16 180.000 5.0 2 +A3N sp3_sp3_1 C12 C11 N5 C10 180.000 10.0 3 +A3N sp3_sp3_2 C9 C10 N5 C11 -60.000 10.0 3 +A3N sp3_sp3_3 N5 C10 C9 C8 180.000 10.0 3 +A3N sp3_sp3_4 C10 C9 O1 C6 60.000 10.0 3 +A3N sp3_sp3_5 O2 C8 C9 C10 60.000 10.0 3 +A3N sp3_sp3_6 C7 C6 O1 C9 -60.000 10.0 3 +A3N sp3_sp3_7 C7 C8 O2 H10 180.000 10.0 3 +A3N sp3_sp3_8 O3 C7 C8 O2 -60.000 10.0 3 +A3N sp3_sp3_9 C8 C7 O3 H12 180.000 10.0 3 +A3N sp3_sp3_10 N3 C6 C7 O3 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -226,52 +270,83 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -A3N chir_1 C9 O1 C8 C10 negative -A3N chir_2 C8 O2 C9 C7 positive -A3N chir_3 C7 O3 C6 C8 negative -A3N chir_4 C6 O1 N3 C7 negative -A3N chir_5 N5 C10 C11 H4 both +A3N chir_1 C9 O1 C8 C10 negative +A3N chir_2 C8 O2 C9 C7 positive +A3N chir_3 C7 O3 C6 C8 negative +A3N chir_4 C6 O1 N3 C7 negative +A3N chir_5 N5 C10 C11 H4 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -A3N plan-1 C1 0.020 -A3N plan-1 C2 0.020 -A3N plan-1 C3 0.020 -A3N plan-1 C4 0.020 -A3N plan-1 C5 0.020 -A3N plan-1 C6 0.020 -A3N plan-1 H14 0.020 -A3N plan-1 H15 0.020 -A3N plan-1 N1 0.020 -A3N plan-1 N2 0.020 -A3N plan-1 N3 0.020 -A3N plan-1 N4 0.020 -A3N plan-1 N6 0.020 -A3N plan-2 C1 0.020 -A3N plan-2 H16 0.020 -A3N plan-2 H17 0.020 -A3N plan-2 N6 0.020 +A3N plan-1 C1 0.020 +A3N plan-1 C2 0.020 +A3N plan-1 C3 0.020 +A3N plan-1 C5 0.020 +A3N plan-1 C6 0.020 +A3N plan-1 H14 0.020 +A3N plan-1 N2 0.020 +A3N plan-1 N3 0.020 +A3N plan-1 N4 0.020 +A3N plan-2 C1 0.020 +A3N plan-2 C2 0.020 +A3N plan-2 C3 0.020 +A3N plan-2 C4 0.020 +A3N plan-2 H15 0.020 +A3N plan-2 N1 0.020 +A3N plan-2 N2 0.020 +A3N plan-2 N3 0.020 +A3N plan-2 N4 0.020 +A3N plan-2 N6 0.020 +A3N plan-3 C1 0.020 +A3N plan-3 H16 0.020 +A3N plan-3 H17 0.020 +A3N plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +A3N ring-1 C9 NO +A3N ring-1 O1 NO +A3N ring-1 C8 NO +A3N ring-1 C7 NO +A3N ring-1 C6 NO +A3N ring-2 N3 YES +A3N ring-2 C5 YES +A3N ring-2 N4 YES +A3N ring-2 C2 YES +A3N ring-2 C3 YES +A3N ring-3 C2 YES +A3N ring-3 C3 YES +A3N ring-3 N2 YES +A3N ring-3 C4 YES +A3N ring-3 N1 YES +A3N ring-3 C1 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -A3N SMILES ACDLabs 12.01 n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CNCC#C)N -A3N InChI InChI 1.03 InChI=1S/C13H16N6O3/c1-2-3-15-4-7-9(20)10(21)13(22-7)19-6-18-8-11(14)16-5-17-12(8)19/h1,5-7,9-10,13,15,20-21H,3-4H2,(H2,14,16,17)/t7-,9-,10-,13-/m1/s1 -A3N InChIKey InChI 1.03 WYZJLWUBEMXBJJ-QYVSTXNMSA-N -A3N SMILES_CANONICAL CACTVS 3.370 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CNCC#C)[C@@H](O)[C@H]3O -A3N SMILES CACTVS 3.370 Nc1ncnc2n(cnc12)[CH]3O[CH](CNCC#C)[CH](O)[CH]3O -A3N SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C#CCNC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O -A3N SMILES "OpenEye OEToolkits" 1.7.6 C#CCNCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O +A3N SMILES ACDLabs 12.01 "n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CNCC#C)N" +A3N InChI InChI 1.03 "InChI=1S/C13H16N6O3/c1-2-3-15-4-7-9(20)10(21)13(22-7)19-6-18-8-11(14)16-5-17-12(8)19/h1,5-7,9-10,13,15,20-21H,3-4H2,(H2,14,16,17)/t7-,9-,10-,13-/m1/s1" +A3N InChIKey InChI 1.03 WYZJLWUBEMXBJJ-QYVSTXNMSA-N +A3N SMILES_CANONICAL CACTVS 3.370 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CNCC#C)[C@@H](O)[C@H]3O" +A3N SMILES CACTVS 3.370 "Nc1ncnc2n(cnc12)[CH]3O[CH](CNCC#C)[CH](O)[CH]3O" +A3N SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C#CCNC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O" +A3N SMILES "OpenEye OEToolkits" 1.7.6 "C#CCNCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -A3N acedrg 243 "dictionary generator" -A3N acedrg_database 11 "data source" -A3N rdkit 2017.03.2 "Chemoinformatics tool" -A3N refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +A3N acedrg 326 "dictionary generator" +A3N acedrg_database 12 "data source" +A3N rdkit 2023.03.3 "Chemoinformatics tool" +A3N servalcat 0.4.120 'optimization tool' diff --git a/a/A3Q.cif b/a/A3Q.cif index 543673770..0fd81431b 100644 --- a/a/A3Q.cif +++ b/a/A3Q.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,85 +7,119 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -A3Q A3Q 4-(3-hydroxyphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile NON-POLYMER 27 18 . -# +A3Q A3Q "4-(3-hydroxyphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile" NON-POLYMER 27 18 . + data_comp_A3Q -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -A3Q C1 C CR16 0 4.560 -7.815 17.556 -A3Q C2 C CR16 0 4.519 -6.642 18.311 -A3Q C3 C CR6 0 4.594 -5.400 17.692 -A3Q C4 C CR16 0 4.709 -5.353 16.301 -A3Q C5 C CR6 0 4.749 -6.523 15.551 -A3Q C6 C CR16 0 4.674 -7.759 16.179 -A3Q C7 C CR6 0 4.551 -4.149 18.496 -A3Q C8 C CR16 0 3.357 -3.735 19.090 -A3Q C9 C CR16 0 3.317 -2.556 19.848 -A3Q N10 N NRD6 0 4.379 -1.759 20.057 -A3Q C11 C CR56 0 5.682 -3.330 18.700 -A3Q C12 C CR56 0 5.525 -2.162 19.483 -A3Q N13 N NR5 0 6.727 -1.521 19.554 -A3Q C14 C CR15 0 7.662 -2.227 18.847 -A3Q C15 C CR5 0 7.060 -3.346 18.306 -A3Q C16 C CSP 0 7.716 -4.322 17.506 -A3Q N17 N NSP 0 8.242 -5.134 16.885 -A3Q O18 O OH1 0 4.863 -6.457 14.183 -A3Q H1 H H 0 4.509 -8.648 17.984 -A3Q H2 H H 0 4.441 -6.693 19.251 -A3Q H3 H H 0 4.760 -4.514 15.868 -A3Q H4 H H 0 4.701 -8.552 15.671 -A3Q H5 H H 0 2.584 -4.260 18.974 -A3Q H6 H H 0 2.501 -2.304 20.235 -A3Q H7 H H 0 6.881 -0.768 19.988 -A3Q H8 H H 0 8.564 -1.972 18.758 -A3Q H9 H H 0 5.436 -5.923 13.825 +A3Q C1 C1 C CR16 0 1.488 -2.627 -1.765 +A3Q C2 C2 C CR16 0 0.343 -1.886 -1.512 +A3Q C3 C3 C CR6 0 0.421 -0.643 -0.895 +A3Q C4 C4 C CR16 0 1.671 -0.206 -0.452 +A3Q C5 C5 C CR6 0 2.830 -0.954 -0.716 +A3Q C6 C6 C CR16 0 2.728 -2.172 -1.368 +A3Q C7 C7 C CR6 0 -0.816 0.140 -0.591 +A3Q C8 C8 C CR16 0 -1.677 0.399 -1.647 +A3Q C9 C9 C CR16 0 -2.833 1.163 -1.475 +A3Q N10 N1 N N20 0 -3.190 1.747 -0.327 +A3Q C11 C10 C CR56 0 -1.136 0.784 0.637 +A3Q C12 C11 C CR56 0 -2.346 1.542 0.692 +A3Q N13 N2 N NH1 0 -2.498 2.040 1.953 +A3Q C14 C12 C CR15 0 -1.451 1.635 2.727 +A3Q C15 C13 C CR5 0 -0.598 0.854 1.971 +A3Q C16 C14 C CSP 0 0.582 0.260 2.497 +A3Q N17 N3 N NSP 0 1.527 -0.215 2.930 +A3Q O18 O1 O OH1 0 4.075 -0.532 -0.337 +A3Q H1 H1 H H 0 1.419 -3.454 -2.207 +A3Q H2 H2 H H 0 -0.495 -2.217 -1.798 +A3Q H3 H3 H H 0 1.745 0.634 -0.024 +A3Q H4 H4 H H 0 3.503 -2.685 -1.540 +A3Q H5 H5 H H 0 -1.501 0.019 -2.500 +A3Q H6 H6 H H 0 -3.394 1.279 -2.215 +A3Q H7 H7 H H 0 -3.164 2.558 2.218 +A3Q H8 H8 H H 0 -1.329 1.851 3.632 +A3Q H9 H9 H H 0 4.071 0.230 0.062 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +A3Q C1 C[6a](C[6a]C[6a]H)2(H){1|O<2>,2|C<3>} +A3Q C2 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +A3Q C3 C[6a](C[6a]C[5a,6a]C[6a])(C[6a]C[6a]H)2{1|O<2>,2|H<1>,4|C<3>} +A3Q C4 C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(H){2|H<1>,3|C<3>} +A3Q C5 C[6a](C[6a]C[6a]H)2(OH){1|H<1>,2|C<3>} +A3Q C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +A3Q C7 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,1|N<2>,1|N<3>,3|C<3>,3|H<1>} +A3Q C8 C[6a](C[6a]C[5a,6a]C[6a])(C[6a]N[6a]H)(H){4|C<3>} +A3Q C9 C[6a](N[6a]C[5a,6a])(C[6a]C[6a]H)(H){1|N<3>,2|C<3>} +A3Q N10 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +A3Q C11 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){3|C<3>,3|H<1>} +A3Q C12 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<2>,2|C<3>,2|H<1>} +A3Q N13 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|C<2>,2|C<3>} +A3Q C14 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>} +A3Q C15 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN){1|H<1>,1|N<2>,2|C<3>} +A3Q C16 C(C[5a]C[5a,6a]C[5a])(N) +A3Q N17 N(CC[5a]) +A3Q O18 O(C[6a]C[6a]2)(H) +A3Q H1 H(C[6a]C[6a]2) +A3Q H2 H(C[6a]C[6a]2) +A3Q H3 H(C[6a]C[6a]2) +A3Q H4 H(C[6a]C[6a]2) +A3Q H5 H(C[6a]C[6a]2) +A3Q H6 H(C[6a]C[6a]N[6a]) +A3Q H7 H(N[5a]C[5a,6a]C[5a]) +A3Q H8 H(C[5a]C[5a]N[5a]) +A3Q H9 H(OC[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -A3Q C5 O18 SINGLE n 1.374 0.0155 1.374 0.0155 -A3Q C5 C6 SINGLE y 1.385 0.0100 1.385 0.0100 -A3Q C4 C5 DOUBLE y 1.385 0.0120 1.385 0.0120 -A3Q C1 C6 DOUBLE y 1.380 0.0100 1.380 0.0100 -A3Q C3 C4 SINGLE y 1.393 0.0100 1.393 0.0100 -A3Q C16 N17 TRIPLE n 1.149 0.0200 1.149 0.0200 -A3Q C15 C16 SINGLE n 1.423 0.0100 1.423 0.0100 -A3Q C1 C2 SINGLE y 1.392 0.0100 1.392 0.0100 -A3Q C2 C3 DOUBLE y 1.386 0.0100 1.386 0.0100 -A3Q C3 C7 SINGLE n 1.488 0.0100 1.488 0.0100 -A3Q C14 C15 DOUBLE y 1.379 0.0200 1.379 0.0200 -A3Q C11 C15 SINGLE y 1.436 0.0137 1.436 0.0137 -A3Q N13 C14 SINGLE y 1.364 0.0124 1.364 0.0124 -A3Q C7 C11 SINGLE y 1.407 0.0104 1.407 0.0104 -A3Q C7 C8 DOUBLE y 1.392 0.0118 1.392 0.0118 -A3Q C11 C12 DOUBLE y 1.413 0.0133 1.413 0.0133 -A3Q C8 C9 SINGLE y 1.398 0.0114 1.398 0.0114 -A3Q C12 N13 SINGLE y 1.363 0.0100 1.363 0.0100 -A3Q N10 C12 SINGLE y 1.339 0.0100 1.339 0.0100 -A3Q C9 N10 DOUBLE y 1.339 0.0100 1.339 0.0100 -A3Q C1 H1 SINGLE n 1.082 0.0130 0.938 0.0149 -A3Q C2 H2 SINGLE n 1.082 0.0130 0.945 0.0170 -A3Q C4 H3 SINGLE n 1.082 0.0130 0.946 0.0100 -A3Q C6 H4 SINGLE n 1.082 0.0130 0.942 0.0163 -A3Q C8 H5 SINGLE n 1.082 0.0130 0.942 0.0177 -A3Q C9 H6 SINGLE n 1.082 0.0130 0.937 0.0102 -A3Q N13 H7 SINGLE n 1.016 0.0100 0.883 0.0200 -A3Q C14 H8 SINGLE n 1.082 0.0130 0.941 0.0142 -A3Q O18 H9 SINGLE n 0.966 0.0059 0.861 0.0200 +A3Q C5 O18 SINGLE n 1.366 0.0100 1.366 0.0100 +A3Q C5 C6 SINGLE y 1.386 0.0100 1.386 0.0100 +A3Q C4 C5 DOUBLE y 1.402 0.0127 1.402 0.0127 +A3Q C1 C6 DOUBLE y 1.380 0.0103 1.380 0.0103 +A3Q C3 C4 SINGLE y 1.395 0.0100 1.395 0.0100 +A3Q C16 N17 TRIPLE n 1.143 0.0100 1.143 0.0100 +A3Q C15 C16 SINGLE n 1.421 0.0100 1.421 0.0100 +A3Q C1 C2 SINGLE y 1.387 0.0136 1.387 0.0136 +A3Q C2 C3 DOUBLE y 1.386 0.0100 1.386 0.0100 +A3Q C3 C7 SINGLE n 1.486 0.0100 1.486 0.0100 +A3Q C14 C15 DOUBLE y 1.385 0.0142 1.385 0.0142 +A3Q C11 C15 SINGLE y 1.436 0.0100 1.436 0.0100 +A3Q N13 C14 SINGLE y 1.365 0.0124 1.365 0.0124 +A3Q C7 C11 SINGLE y 1.409 0.0133 1.409 0.0133 +A3Q C7 C8 DOUBLE y 1.384 0.0100 1.384 0.0100 +A3Q C11 C12 DOUBLE y 1.419 0.0163 1.419 0.0163 +A3Q C8 C9 SINGLE y 1.400 0.0128 1.400 0.0128 +A3Q C12 N13 SINGLE y 1.363 0.0100 1.363 0.0100 +A3Q N10 C12 SINGLE y 1.339 0.0100 1.339 0.0100 +A3Q C9 N10 DOUBLE y 1.339 0.0100 1.339 0.0100 +A3Q C1 H1 SINGLE n 1.085 0.0150 0.940 0.0147 +A3Q C2 H2 SINGLE n 1.085 0.0150 0.945 0.0176 +A3Q C4 H3 SINGLE n 1.085 0.0150 0.946 0.0105 +A3Q C6 H4 SINGLE n 1.085 0.0150 0.945 0.0200 +A3Q C8 H5 SINGLE n 1.085 0.0150 0.950 0.0100 +A3Q C9 H6 SINGLE n 1.085 0.0150 0.936 0.0100 +A3Q N13 H7 SINGLE n 1.013 0.0120 0.884 0.0200 +A3Q C14 H8 SINGLE n 1.085 0.0150 0.938 0.0112 +A3Q O18 H9 SINGLE n 0.966 0.0059 0.858 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -94,51 +127,52 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -A3Q C6 C1 C2 120.624 1.50 -A3Q C6 C1 H1 119.555 1.50 -A3Q C2 C1 H1 119.821 1.50 -A3Q C1 C2 C3 120.732 1.50 -A3Q C1 C2 H2 119.648 1.50 -A3Q C3 C2 H2 119.620 1.50 -A3Q C4 C3 C2 118.422 1.50 -A3Q C4 C3 C7 120.873 1.50 -A3Q C2 C3 C7 120.705 1.50 -A3Q C5 C4 C3 120.535 1.50 -A3Q C5 C4 H3 119.992 1.50 -A3Q C3 C4 H3 119.474 1.50 -A3Q O18 C5 C6 119.904 3.00 -A3Q O18 C5 C4 119.904 3.00 -A3Q C6 C5 C4 120.191 1.50 -A3Q C5 C6 C1 119.496 1.50 -A3Q C5 C6 H4 120.155 1.50 -A3Q C1 C6 H4 120.349 1.50 -A3Q C3 C7 C11 121.775 2.41 -A3Q C3 C7 C8 120.746 1.84 -A3Q C11 C7 C8 117.479 1.50 -A3Q C7 C8 C9 120.458 1.50 -A3Q C7 C8 H5 118.873 1.50 -A3Q C9 C8 H5 120.669 1.50 -A3Q C8 C9 N10 123.697 1.50 -A3Q C8 C9 H6 118.473 1.50 -A3Q N10 C9 H6 117.831 1.50 -A3Q C12 N10 C9 114.371 1.50 -A3Q C15 C11 C7 134.436 2.28 -A3Q C15 C11 C12 106.871 1.50 -A3Q C7 C11 C12 118.693 1.50 -A3Q C11 C12 N13 108.615 1.50 -A3Q C11 C12 N10 125.301 1.50 -A3Q N13 C12 N10 126.084 1.50 -A3Q C14 N13 C12 108.416 1.50 -A3Q C14 N13 H7 125.670 1.67 -A3Q C12 N13 H7 125.914 1.50 -A3Q C15 C14 N13 107.966 1.50 -A3Q C15 C14 H8 127.335 1.50 -A3Q N13 C14 H8 124.699 1.50 -A3Q C16 C15 C14 125.238 2.24 -A3Q C16 C15 C11 126.630 1.50 -A3Q C14 C15 C11 108.132 1.50 -A3Q N17 C16 C15 178.257 1.50 -A3Q C5 O18 H9 120.000 3.00 +A3Q C6 C1 C2 120.659 1.50 +A3Q C6 C1 H1 119.537 1.50 +A3Q C2 C1 H1 119.804 1.50 +A3Q C1 C2 C3 120.514 1.50 +A3Q C1 C2 H2 119.788 1.50 +A3Q C3 C2 H2 119.698 1.50 +A3Q C4 C3 C2 119.345 1.50 +A3Q C4 C3 C7 120.437 1.50 +A3Q C2 C3 C7 120.218 1.50 +A3Q C5 C4 C3 120.368 1.50 +A3Q C5 C4 H3 119.831 1.50 +A3Q C3 C4 H3 119.801 1.50 +A3Q O18 C5 C6 120.218 3.00 +A3Q O18 C5 C4 119.938 3.00 +A3Q C6 C5 C4 119.843 1.50 +A3Q C5 C6 C1 119.271 1.50 +A3Q C5 C6 H4 120.254 1.50 +A3Q C1 C6 H4 120.475 1.50 +A3Q C3 C7 C11 121.891 3.00 +A3Q C3 C7 C8 120.983 3.00 +A3Q C11 C7 C8 117.125 1.50 +A3Q C7 C8 C9 121.172 1.50 +A3Q C7 C8 H5 119.407 1.50 +A3Q C9 C8 H5 119.421 1.50 +A3Q C8 C9 N10 124.549 1.50 +A3Q C8 C9 H6 117.761 1.50 +A3Q N10 C9 H6 117.689 1.50 +A3Q C12 N10 C9 114.094 1.50 +A3Q C15 C11 C7 134.645 3.00 +A3Q C15 C11 C12 107.238 1.51 +A3Q C7 C11 C12 118.117 1.50 +A3Q C11 C12 N13 108.481 1.50 +A3Q C11 C12 N10 124.941 1.50 +A3Q N13 C12 N10 126.578 1.50 +A3Q C14 N13 C12 108.473 1.50 +A3Q C14 N13 H7 126.012 1.50 +A3Q C12 N13 H7 125.520 1.50 +A3Q C15 C14 N13 108.020 3.00 +A3Q C15 C14 H8 126.343 3.00 +A3Q N13 C14 H8 125.637 1.50 +A3Q C16 C15 C14 126.182 3.00 +A3Q C16 C15 C11 126.035 2.00 +A3Q C14 C15 C11 107.783 1.50 +A3Q N17 C16 C15 180.000 3.00 +A3Q C5 O18 H9 109.970 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -149,75 +183,106 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -A3Q const_53 C6 C1 C2 C3 0.000 10.0 2 -A3Q const_33 C2 C1 C6 C5 0.000 10.0 2 -A3Q const_21 C15 C11 C12 N13 0.000 10.0 2 -A3Q const_sp2_sp2_4 C7 C11 C15 C16 0.000 5.0 2 -A3Q const_13 C11 C12 N13 C14 0.000 10.0 2 -A3Q const_sp2_sp2_9 C15 C14 N13 C12 0.000 5.0 2 -A3Q const_sp2_sp2_6 N13 C14 C15 C16 180.000 5.0 2 -A3Q other_tor_1 N17 C16 C15 C14 90.000 10.0 1 -A3Q const_49 C1 C2 C3 C4 0.000 10.0 2 -A3Q const_45 C2 C3 C4 C5 0.000 10.0 2 -A3Q sp2_sp2_3 C4 C3 C7 C11 180.000 5.0 2 -A3Q const_42 C3 C4 C5 O18 180.000 10.0 2 -A3Q sp2_sp2_1 C6 C5 O18 H9 180.000 5.0 2 -A3Q const_39 O18 C5 C6 C1 180.000 10.0 2 -A3Q const_20 C15 C11 C7 C3 0.000 10.0 2 -A3Q const_59 C3 C7 C8 C9 180.000 10.0 2 -A3Q const_29 C7 C8 C9 N10 0.000 10.0 2 -A3Q const_27 C8 C9 N10 C12 0.000 10.0 2 -A3Q const_25 C11 C12 N10 C9 0.000 10.0 2 +A3Q const_0 C6 C1 C2 C3 0.000 0.0 1 +A3Q const_1 C2 C1 C6 C5 0.000 0.0 1 +A3Q const_2 C15 C11 C12 N13 0.000 0.0 1 +A3Q const_3 C7 C11 C15 C16 0.000 0.0 1 +A3Q const_4 C11 C12 N13 C14 0.000 0.0 1 +A3Q const_5 C15 C14 N13 C12 0.000 0.0 1 +A3Q const_6 N13 C14 C15 C16 180.000 0.0 1 +A3Q const_7 C1 C2 C3 C4 0.000 0.0 1 +A3Q const_8 C2 C3 C4 C5 0.000 0.0 1 +A3Q sp2_sp2_1 C4 C3 C7 C11 180.000 5.0 2 +A3Q const_9 C3 C4 C5 O18 180.000 0.0 1 +A3Q sp2_sp2_2 C6 C5 O18 H9 180.000 5.0 2 +A3Q const_10 O18 C5 C6 C1 180.000 0.0 1 +A3Q const_11 C15 C11 C7 C3 0.000 0.0 1 +A3Q const_12 C3 C7 C8 C9 180.000 0.0 1 +A3Q const_13 C7 C8 C9 N10 0.000 0.0 1 +A3Q const_14 C8 C9 N10 C12 0.000 0.0 1 +A3Q const_15 C11 C12 N10 C9 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -A3Q plan-1 C11 0.020 -A3Q plan-1 C12 0.020 -A3Q plan-1 C14 0.020 -A3Q plan-1 C15 0.020 -A3Q plan-1 C16 0.020 -A3Q plan-1 C3 0.020 -A3Q plan-1 C7 0.020 -A3Q plan-1 C8 0.020 -A3Q plan-1 C9 0.020 -A3Q plan-1 H5 0.020 -A3Q plan-1 H6 0.020 -A3Q plan-1 H7 0.020 -A3Q plan-1 H8 0.020 -A3Q plan-1 N10 0.020 -A3Q plan-1 N13 0.020 -A3Q plan-2 C1 0.020 -A3Q plan-2 C2 0.020 -A3Q plan-2 C3 0.020 -A3Q plan-2 C4 0.020 -A3Q plan-2 C5 0.020 -A3Q plan-2 C6 0.020 -A3Q plan-2 C7 0.020 -A3Q plan-2 H1 0.020 -A3Q plan-2 H2 0.020 -A3Q plan-2 H3 0.020 -A3Q plan-2 H4 0.020 -A3Q plan-2 O18 0.020 +A3Q plan-1 C1 0.020 +A3Q plan-1 C2 0.020 +A3Q plan-1 C3 0.020 +A3Q plan-1 C4 0.020 +A3Q plan-1 C5 0.020 +A3Q plan-1 C6 0.020 +A3Q plan-1 C7 0.020 +A3Q plan-1 H1 0.020 +A3Q plan-1 H2 0.020 +A3Q plan-1 H3 0.020 +A3Q plan-1 H4 0.020 +A3Q plan-1 O18 0.020 +A3Q plan-2 C11 0.020 +A3Q plan-2 C12 0.020 +A3Q plan-2 C14 0.020 +A3Q plan-2 C15 0.020 +A3Q plan-2 C16 0.020 +A3Q plan-2 C7 0.020 +A3Q plan-2 H7 0.020 +A3Q plan-2 H8 0.020 +A3Q plan-2 N10 0.020 +A3Q plan-2 N13 0.020 +A3Q plan-3 C11 0.020 +A3Q plan-3 C12 0.020 +A3Q plan-3 C15 0.020 +A3Q plan-3 C3 0.020 +A3Q plan-3 C7 0.020 +A3Q plan-3 C8 0.020 +A3Q plan-3 C9 0.020 +A3Q plan-3 H5 0.020 +A3Q plan-3 H6 0.020 +A3Q plan-3 N10 0.020 +A3Q plan-3 N13 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +A3Q ring-1 C1 YES +A3Q ring-1 C2 YES +A3Q ring-1 C3 YES +A3Q ring-1 C4 YES +A3Q ring-1 C5 YES +A3Q ring-1 C6 YES +A3Q ring-2 C11 YES +A3Q ring-2 C12 YES +A3Q ring-2 N13 YES +A3Q ring-2 C14 YES +A3Q ring-2 C15 YES +A3Q ring-3 C7 YES +A3Q ring-3 C8 YES +A3Q ring-3 C9 YES +A3Q ring-3 N10 YES +A3Q ring-3 C11 YES +A3Q ring-3 C12 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -A3Q InChI InChI 1.03 InChI=1S/C14H9N3O/c15-7-10-8-17-14-13(10)12(4-5-16-14)9-2-1-3-11(18)6-9/h1-6,8,18H,(H,16,17) -A3Q InChIKey InChI 1.03 NSJGIUMXLVXGPU-UHFFFAOYSA-N -A3Q SMILES_CANONICAL CACTVS 3.385 Oc1cccc(c1)c2ccnc3[nH]cc(C#N)c23 -A3Q SMILES CACTVS 3.385 Oc1cccc(c1)c2ccnc3[nH]cc(C#N)c23 -A3Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc(cc(c1)O)c2ccnc3c2c(c[nH]3)C#N -A3Q SMILES "OpenEye OEToolkits" 2.0.6 c1cc(cc(c1)O)c2ccnc3c2c(c[nH]3)C#N +A3Q InChI InChI 1.03 "InChI=1S/C14H9N3O/c15-7-10-8-17-14-13(10)12(4-5-16-14)9-2-1-3-11(18)6-9/h1-6,8,18H,(H,16,17)" +A3Q InChIKey InChI 1.03 NSJGIUMXLVXGPU-UHFFFAOYSA-N +A3Q SMILES_CANONICAL CACTVS 3.385 "Oc1cccc(c1)c2ccnc3[nH]cc(C#N)c23" +A3Q SMILES CACTVS 3.385 "Oc1cccc(c1)c2ccnc3[nH]cc(C#N)c23" +A3Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)O)c2ccnc3c2c(c[nH]3)C#N" +A3Q SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)O)c2ccnc3c2c(c[nH]3)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -A3Q acedrg 243 "dictionary generator" -A3Q acedrg_database 11 "data source" -A3Q rdkit 2017.03.2 "Chemoinformatics tool" -A3Q refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +A3Q acedrg 326 "dictionary generator" +A3Q acedrg_database 12 "data source" +A3Q rdkit 2023.03.3 "Chemoinformatics tool" +A3Q servalcat 0.4.120 'optimization tool' diff --git a/a/A3Y.cif b/a/A3Y.cif index 047e87ccb..6bc2b328d 100644 --- a/a/A3Y.cif +++ b/a/A3Y.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,141 +7,203 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -A3Y A3Y 6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile NON-POLYMER 55 29 . -# +A3Y A3Y "6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile" NON-POLYMER 55 29 . + data_comp_A3Y -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -A3Y N3 N NT 0 -24.819 18.287 51.903 -A3Y C4 C CR6 0 -25.588 23.479 55.492 -A3Y N2 N NT 0 -25.527 20.791 53.117 -A3Y C7 C CH2 0 -26.123 18.927 51.641 -A3Y C6 C CH2 0 -26.547 19.783 52.817 -A3Y C9 C CH2 0 -24.191 20.214 53.304 -A3Y C13 C CH2 0 -25.302 22.954 59.018 -A3Y C8 C CH2 0 -23.811 19.339 52.127 -A3Y N5 N NSP 0 -27.014 26.684 56.058 -A3Y C18 C CSP 0 -26.781 25.674 55.562 -A3Y C16 C CH2 0 -23.503 23.707 56.854 -A3Y C19 C CT 0 -28.065 25.065 52.967 -A3Y C1 C CR16 0 -26.766 22.894 53.058 -A3Y C2 C CR6 0 -27.093 24.118 53.654 -A3Y C3 C CR6 0 -26.494 24.426 54.895 -A3Y N1 N NRD6 0 -25.307 22.314 54.881 -A3Y C5 C CR6 0 -25.872 22.011 53.694 -A3Y C10 C CH2 0 -24.416 17.369 50.827 -A3Y C11 C CH2 0 -23.439 16.300 51.255 -A3Y O1 O OH1 0 -23.955 15.538 52.326 -A3Y N4 N NR6 0 -24.960 23.718 56.699 -A3Y C12 C CH2 0 -25.670 23.975 57.960 -A3Y C14 C CH2 0 -23.797 22.831 59.179 -A3Y C15 C CH1 0 -23.093 22.620 57.840 -A3Y C17 C CH2 0 -21.584 22.551 58.011 -A3Y O2 O OH1 0 -20.943 22.098 56.821 -A3Y F1 F F 0 -28.533 24.607 51.808 -A3Y F2 F F 0 -29.142 25.323 53.703 -A3Y F3 F F 0 -27.522 26.246 52.684 -A3Y H4 H H 0 -26.058 19.484 50.839 -A3Y H5 H H 0 -26.800 18.241 51.481 -A3Y H2 H H 0 -27.405 20.223 52.607 -A3Y H3 H H 0 -26.684 19.208 53.608 -A3Y H8 H H 0 -24.179 19.675 54.131 -A3Y H9 H H 0 -23.526 20.937 53.398 -A3Y H18 H H 0 -25.697 23.217 59.867 -A3Y H17 H H 0 -25.672 22.089 58.771 -A3Y H7 H H 0 -23.733 19.893 51.325 -A3Y H6 H H 0 -22.940 18.928 52.299 -A3Y H23 H H 0 -23.203 24.580 57.181 -A3Y H22 H H 0 -23.077 23.545 55.987 -A3Y H1 H H 0 -27.153 22.662 52.231 -A3Y H10 H H 0 -24.017 17.887 50.101 -A3Y H11 H H 0 -25.213 16.931 50.468 -A3Y H13 H H 0 -22.599 16.718 51.529 -A3Y H12 H H 0 -23.252 15.710 50.497 -A3Y H14 H H 0 -23.389 14.945 52.533 -A3Y H16 H H 0 -26.642 23.942 57.801 -A3Y H15 H H 0 -25.442 24.879 58.281 -A3Y H19 H H 0 -23.596 22.084 59.764 -A3Y H20 H H 0 -23.451 23.636 59.596 -A3Y H21 H H 0 -23.391 21.751 57.479 -A3Y H24 H H 0 -21.364 21.939 58.745 -A3Y H25 H H 0 -21.238 23.438 58.244 -A3Y H26 H H 0 -20.112 22.015 56.964 +A3Y N3 N1 N N30 0 -24.693 18.423 51.915 +A3Y C4 C1 C CR6 0 -25.550 23.664 55.466 +A3Y N2 N2 N NH0 0 -25.642 20.703 53.410 +A3Y C7 C2 C CH2 0 -25.952 19.125 51.526 +A3Y C6 C3 C CH2 0 -26.577 19.790 52.735 +A3Y C9 C4 C CH2 0 -24.321 20.118 53.694 +A3Y C13 C5 C CH2 0 -25.184 23.483 58.958 +A3Y C8 C6 C CH2 0 -23.729 19.415 52.488 +A3Y N5 N3 N NSP 0 -26.952 26.920 55.696 +A3Y C18 C7 C CSP 0 -26.735 25.869 55.303 +A3Y C16 C8 C CH2 0 -23.362 23.613 56.685 +A3Y C19 C9 C CT 0 -28.151 25.010 52.969 +A3Y C1 C10 C CR16 0 -26.897 22.836 53.186 +A3Y C2 C11 C CR6 0 -27.154 24.119 53.660 +A3Y C3 C12 C CR6 0 -26.464 24.548 54.810 +A3Y N1 N4 N N20 0 -25.307 22.460 54.921 +A3Y C5 C13 C CR6 0 -25.931 22.024 53.803 +A3Y C10 C14 C CH2 0 -24.119 17.548 50.863 +A3Y C11 C15 C CH2 0 -23.642 16.202 51.374 +A3Y O1 O1 O OH1 0 -24.531 15.647 52.330 +A3Y N4 N5 N NH0 0 -24.784 23.978 56.564 +A3Y C12 C16 C CH2 0 -25.324 24.505 57.834 +A3Y C14 C17 C CH2 0 -23.752 22.972 59.096 +A3Y C15 C18 C CH1 0 -23.142 22.519 57.753 +A3Y C17 C19 C CH2 0 -21.678 22.108 57.877 +A3Y O2 O2 O OH1 0 -21.190 21.476 56.698 +A3Y F1 F1 F F 0 -28.724 24.466 51.905 +A3Y F2 F2 F F 0 -29.176 25.342 53.738 +A3Y F3 F3 F F 0 -27.618 26.127 52.501 +A3Y H4 H4 H H 0 -26.592 18.479 51.151 +A3Y H5 H5 H H 0 -25.762 19.802 50.837 +A3Y H2 H2 H H 0 -26.861 19.094 53.372 +A3Y H3 H3 H H 0 -27.384 20.276 52.451 +A3Y H8 H8 H H 0 -23.696 20.823 53.979 +A3Y H9 H9 H H 0 -24.406 19.475 54.434 +A3Y H18 H18 H H 0 -25.782 22.727 58.782 +A3Y H17 H17 H H 0 -25.463 23.894 59.803 +A3Y H7 H7 H H 0 -23.488 20.082 51.805 +A3Y H6 H6 H H 0 -22.905 18.952 52.762 +A3Y H23 H23 H H 0 -22.838 24.412 56.921 +A3Y H22 H22 H H 0 -23.027 23.293 55.818 +A3Y H1 H1 H H 0 -27.338 22.548 52.408 +A3Y H10 H10 H H 0 -24.792 17.389 50.170 +A3Y H11 H11 H H 0 -23.366 18.005 50.438 +A3Y H13 H13 H H 0 -22.756 16.308 51.779 +A3Y H12 H12 H H 0 -23.555 15.585 50.618 +A3Y H14 H14 H H 0 -24.219 14.904 52.586 +A3Y H16 H16 H H 0 -26.274 24.722 57.723 +A3Y H15 H15 H H 0 -24.853 25.331 58.079 +A3Y H19 H19 H H 0 -23.200 23.675 59.475 +A3Y H20 H20 H H 0 -23.741 22.225 59.714 +A3Y H21 H21 H H 0 -23.640 21.709 57.460 +A3Y H24 H24 H H 0 -21.123 22.904 58.067 +A3Y H25 H25 H H 0 -21.572 21.482 58.636 +A3Y H26 H26 H H 0 -20.378 21.264 56.809 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +A3Y N3 N[6](C[6]C[6]HH)2(CCHH){1|N<3>,4|H<1>} +A3Y C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(N[6]C[6]2){1|C<3>,1|N<3>,3|C<4>,4|H<1>} +A3Y N2 N[6](C[6a]C[6a]N[6a])(C[6]C[6]HH)2{1|N<3>,2|C<3>,5|H<1>} +A3Y C7 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +A3Y C6 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<3>,1|N<2>,2|C<4>,2|H<1>} +A3Y C9 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<3>,1|N<2>,2|C<4>,2|H<1>} +A3Y C13 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<3>,1|H<1>,2|C<4>} +A3Y C8 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +A3Y N5 N(CC[6a]) +A3Y C18 C(C[6a]C[6a]2)(N) +A3Y C16 C[6](N[6]C[6a]C[6])(C[6]C[6]CH)(H)2{1|C<3>,1|C<4>,1|N<2>,4|H<1>} +A3Y C19 C(C[6a]C[6a]2)(F)3 +A3Y C1 C[6a](C[6a]N[6a]N[6])(C[6a]C[6a]C)(H){1|C<2>,1|C<3>,2|C<4>} +A3Y C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CF3){1|N<2>,2|N<3>} +A3Y C3 C[6a](C[6a]N[6a]N[6])(C[6a]C[6a]C)(CN){1|C<3>,1|H<1>,2|C<4>} +A3Y N1 N[6a](C[6a]C[6a]N[6])2{1|C<2>,1|C<3>,1|H<1>,4|C<4>} +A3Y C5 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(N[6]C[6]2){1|C<3>,1|N<3>,3|C<4>,4|H<1>} +A3Y C10 C(N[6]C[6]2)(CHHO)(H)2 +A3Y C11 C(CN[6]HH)(OH)(H)2 +A3Y O1 O(CCHH)(H) +A3Y N4 N[6](C[6a]C[6a]N[6a])(C[6]C[6]HH)2{1|C<2>,2|C<3>,2|C<4>,3|H<1>} +A3Y C12 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,4|H<1>} +A3Y C14 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|N<3>,4|H<1>} +A3Y C15 C[6](C[6]C[6]HH)(C[6]N[6]HH)(CHHO)(H){1|C<3>,1|C<4>,2|H<1>} +A3Y C17 C(C[6]C[6]2H)(OH)(H)2 +A3Y O2 O(CC[6]HH)(H) +A3Y F1 F(CC[6a]FF) +A3Y F2 F(CC[6a]FF) +A3Y F3 F(CC[6a]FF) +A3Y H4 H(C[6]C[6]N[6]H) +A3Y H5 H(C[6]C[6]N[6]H) +A3Y H2 H(C[6]C[6]N[6]H) +A3Y H3 H(C[6]C[6]N[6]H) +A3Y H8 H(C[6]C[6]N[6]H) +A3Y H9 H(C[6]C[6]N[6]H) +A3Y H18 H(C[6]C[6]2H) +A3Y H17 H(C[6]C[6]2H) +A3Y H7 H(C[6]C[6]N[6]H) +A3Y H6 H(C[6]C[6]N[6]H) +A3Y H23 H(C[6]C[6]N[6]H) +A3Y H22 H(C[6]C[6]N[6]H) +A3Y H1 H(C[6a]C[6a]2) +A3Y H10 H(CN[6]CH) +A3Y H11 H(CN[6]CH) +A3Y H13 H(CCHO) +A3Y H12 H(CCHO) +A3Y H14 H(OC) +A3Y H16 H(C[6]C[6]N[6]H) +A3Y H15 H(C[6]C[6]N[6]H) +A3Y H19 H(C[6]C[6]2H) +A3Y H20 H(C[6]C[6]2H) +A3Y H21 H(C[6]C[6]2C) +A3Y H24 H(CC[6]HO) +A3Y H25 H(CC[6]HO) +A3Y H26 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -A3Y C10 C11 SINGLE n 1.509 0.0178 1.509 0.0178 -A3Y N3 C10 SINGLE n 1.467 0.0100 1.467 0.0100 -A3Y C11 O1 SINGLE n 1.412 0.0124 1.412 0.0124 -A3Y N3 C7 SINGLE n 1.469 0.0137 1.469 0.0137 -A3Y C7 C6 SINGLE n 1.513 0.0100 1.513 0.0100 -A3Y N3 C8 SINGLE n 1.469 0.0137 1.469 0.0137 -A3Y N2 C6 SINGLE n 1.462 0.0100 1.462 0.0100 -A3Y C9 C8 SINGLE n 1.513 0.0100 1.513 0.0100 -A3Y C19 F1 SINGLE n 1.329 0.0183 1.329 0.0183 -A3Y C19 F3 SINGLE n 1.329 0.0183 1.329 0.0183 -A3Y C1 C5 DOUBLE y 1.405 0.0100 1.405 0.0100 -A3Y C1 C2 SINGLE y 1.393 0.0100 1.393 0.0100 -A3Y N2 C5 SINGLE n 1.385 0.0136 1.385 0.0136 -A3Y N2 C9 SINGLE n 1.462 0.0100 1.462 0.0100 -A3Y C19 C2 SINGLE n 1.510 0.0121 1.510 0.0121 -A3Y C19 F2 SINGLE n 1.329 0.0183 1.329 0.0183 -A3Y N1 C5 SINGLE y 1.344 0.0100 1.344 0.0100 -A3Y C2 C3 DOUBLE y 1.403 0.0100 1.403 0.0100 -A3Y C4 N1 DOUBLE y 1.339 0.0118 1.339 0.0118 -A3Y C18 C3 SINGLE n 1.440 0.0102 1.440 0.0102 -A3Y C4 C3 SINGLE y 1.425 0.0142 1.425 0.0142 -A3Y N5 C18 TRIPLE n 1.149 0.0200 1.149 0.0200 -A3Y C4 N4 SINGLE n 1.364 0.0191 1.364 0.0191 -A3Y C16 N4 SINGLE n 1.462 0.0100 1.462 0.0100 -A3Y N4 C12 SINGLE n 1.465 0.0100 1.465 0.0100 -A3Y C16 C15 SINGLE n 1.522 0.0100 1.522 0.0100 -A3Y C17 O2 SINGLE n 1.425 0.0187 1.425 0.0187 -A3Y C13 C12 SINGLE n 1.512 0.0144 1.512 0.0144 -A3Y C15 C17 SINGLE n 1.520 0.0100 1.520 0.0100 -A3Y C14 C15 SINGLE n 1.526 0.0112 1.526 0.0112 -A3Y C13 C14 SINGLE n 1.517 0.0103 1.517 0.0103 -A3Y C7 H4 SINGLE n 1.089 0.0100 0.978 0.0109 -A3Y C7 H5 SINGLE n 1.089 0.0100 0.978 0.0109 -A3Y C6 H2 SINGLE n 1.089 0.0100 0.987 0.0100 -A3Y C6 H3 SINGLE n 1.089 0.0100 0.987 0.0100 -A3Y C9 H8 SINGLE n 1.089 0.0100 0.987 0.0100 -A3Y C9 H9 SINGLE n 1.089 0.0100 0.987 0.0100 -A3Y C13 H18 SINGLE n 1.089 0.0100 0.973 0.0100 -A3Y C13 H17 SINGLE n 1.089 0.0100 0.973 0.0100 -A3Y C8 H7 SINGLE n 1.089 0.0100 0.978 0.0109 -A3Y C8 H6 SINGLE n 1.089 0.0100 0.978 0.0109 -A3Y C16 H23 SINGLE n 1.089 0.0100 0.979 0.0100 -A3Y C16 H22 SINGLE n 1.089 0.0100 0.979 0.0100 -A3Y C1 H1 SINGLE n 1.082 0.0130 0.943 0.0168 -A3Y C10 H10 SINGLE n 1.089 0.0100 0.977 0.0152 -A3Y C10 H11 SINGLE n 1.089 0.0100 0.977 0.0152 -A3Y C11 H13 SINGLE n 1.089 0.0100 0.978 0.0200 -A3Y C11 H12 SINGLE n 1.089 0.0100 0.978 0.0200 -A3Y O1 H14 SINGLE n 0.970 0.0120 0.846 0.0200 -A3Y C12 H16 SINGLE n 1.089 0.0100 0.986 0.0100 -A3Y C12 H15 SINGLE n 1.089 0.0100 0.986 0.0100 -A3Y C14 H19 SINGLE n 1.089 0.0100 0.970 0.0100 -A3Y C14 H20 SINGLE n 1.089 0.0100 0.970 0.0100 -A3Y C15 H21 SINGLE n 1.089 0.0100 0.988 0.0159 -A3Y C17 H24 SINGLE n 1.089 0.0100 0.980 0.0170 -A3Y C17 H25 SINGLE n 1.089 0.0100 0.980 0.0170 -A3Y O2 H26 SINGLE n 0.970 0.0120 0.848 0.0200 +A3Y C10 C11 SINGLE n 1.510 0.0165 1.510 0.0165 +A3Y N3 C10 SINGLE n 1.471 0.0100 1.471 0.0100 +A3Y C11 O1 SINGLE n 1.418 0.0127 1.418 0.0127 +A3Y N3 C7 SINGLE n 1.453 0.0200 1.453 0.0200 +A3Y C7 C6 SINGLE n 1.512 0.0100 1.512 0.0100 +A3Y N3 C8 SINGLE n 1.453 0.0200 1.453 0.0200 +A3Y N2 C6 SINGLE n 1.456 0.0100 1.456 0.0100 +A3Y C9 C8 SINGLE n 1.512 0.0100 1.512 0.0100 +A3Y C19 F1 SINGLE n 1.323 0.0200 1.323 0.0200 +A3Y C19 F3 SINGLE n 1.323 0.0200 1.323 0.0200 +A3Y C1 C5 DOUBLE y 1.399 0.0100 1.399 0.0100 +A3Y C1 C2 SINGLE y 1.388 0.0144 1.388 0.0144 +A3Y N2 C5 SINGLE n 1.374 0.0141 1.374 0.0141 +A3Y N2 C9 SINGLE n 1.456 0.0100 1.456 0.0100 +A3Y C19 C2 SINGLE n 1.497 0.0100 1.497 0.0100 +A3Y C19 F2 SINGLE n 1.323 0.0200 1.323 0.0200 +A3Y N1 C5 SINGLE y 1.349 0.0100 1.349 0.0100 +A3Y C2 C3 DOUBLE y 1.405 0.0100 1.405 0.0100 +A3Y C4 N1 DOUBLE y 1.339 0.0117 1.339 0.0117 +A3Y C18 C3 SINGLE n 1.434 0.0100 1.434 0.0100 +A3Y C4 C3 SINGLE y 1.424 0.0100 1.424 0.0100 +A3Y N5 C18 TRIPLE n 1.143 0.0104 1.143 0.0104 +A3Y C4 N4 SINGLE n 1.351 0.0144 1.351 0.0144 +A3Y C16 N4 SINGLE n 1.460 0.0101 1.460 0.0101 +A3Y N4 C12 SINGLE n 1.465 0.0100 1.465 0.0100 +A3Y C16 C15 SINGLE n 1.511 0.0200 1.511 0.0200 +A3Y C17 O2 SINGLE n 1.422 0.0156 1.422 0.0156 +A3Y C13 C12 SINGLE n 1.513 0.0150 1.513 0.0150 +A3Y C15 C17 SINGLE n 1.520 0.0100 1.520 0.0100 +A3Y C14 C15 SINGLE n 1.531 0.0122 1.531 0.0122 +A3Y C13 C14 SINGLE n 1.517 0.0136 1.517 0.0136 +A3Y C7 H4 SINGLE n 1.092 0.0100 0.983 0.0115 +A3Y C7 H5 SINGLE n 1.092 0.0100 0.983 0.0115 +A3Y C6 H2 SINGLE n 1.092 0.0100 0.985 0.0100 +A3Y C6 H3 SINGLE n 1.092 0.0100 0.985 0.0100 +A3Y C9 H8 SINGLE n 1.092 0.0100 0.985 0.0100 +A3Y C9 H9 SINGLE n 1.092 0.0100 0.985 0.0100 +A3Y C13 H18 SINGLE n 1.092 0.0100 0.980 0.0100 +A3Y C13 H17 SINGLE n 1.092 0.0100 0.980 0.0100 +A3Y C8 H7 SINGLE n 1.092 0.0100 0.983 0.0115 +A3Y C8 H6 SINGLE n 1.092 0.0100 0.983 0.0115 +A3Y C16 H23 SINGLE n 1.092 0.0100 0.983 0.0102 +A3Y C16 H22 SINGLE n 1.092 0.0100 0.983 0.0102 +A3Y C1 H1 SINGLE n 1.085 0.0150 0.942 0.0153 +A3Y C10 H10 SINGLE n 1.092 0.0100 0.978 0.0107 +A3Y C10 H11 SINGLE n 1.092 0.0100 0.978 0.0107 +A3Y C11 H13 SINGLE n 1.092 0.0100 0.980 0.0132 +A3Y C11 H12 SINGLE n 1.092 0.0100 0.980 0.0132 +A3Y O1 H14 SINGLE n 0.972 0.0180 0.846 0.0200 +A3Y C12 H16 SINGLE n 1.092 0.0100 0.981 0.0102 +A3Y C12 H15 SINGLE n 1.092 0.0100 0.981 0.0102 +A3Y C14 H19 SINGLE n 1.092 0.0100 0.970 0.0100 +A3Y C14 H20 SINGLE n 1.092 0.0100 0.970 0.0100 +A3Y C15 H21 SINGLE n 1.092 0.0100 0.995 0.0100 +A3Y C17 H24 SINGLE n 1.092 0.0100 0.988 0.0153 +A3Y C17 H25 SINGLE n 1.092 0.0100 0.988 0.0153 +A3Y O2 H26 SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -150,112 +211,113 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -A3Y C10 N3 C7 110.993 1.77 -A3Y C10 N3 C8 110.993 1.77 -A3Y C7 N3 C8 108.582 1.50 -A3Y N1 C4 C3 121.075 1.50 -A3Y N1 C4 N4 118.029 1.50 -A3Y C3 C4 N4 120.896 1.50 -A3Y C6 N2 C5 118.984 1.87 -A3Y C6 N2 C9 112.023 1.50 -A3Y C5 N2 C9 118.984 1.87 -A3Y N3 C7 C6 110.815 1.50 -A3Y N3 C7 H4 109.491 1.50 -A3Y N3 C7 H5 109.491 1.50 -A3Y C6 C7 H4 109.482 1.50 -A3Y C6 C7 H5 109.482 1.50 -A3Y H4 C7 H5 108.187 1.50 -A3Y C7 C6 N2 110.514 1.50 -A3Y C7 C6 H2 109.514 1.50 -A3Y C7 C6 H3 109.514 1.50 -A3Y N2 C6 H2 109.537 1.50 -A3Y N2 C6 H3 109.537 1.50 -A3Y H2 C6 H3 108.196 1.50 -A3Y C8 C9 N2 110.514 1.50 -A3Y C8 C9 H8 109.514 1.50 -A3Y C8 C9 H9 109.514 1.50 -A3Y N2 C9 H8 109.537 1.50 -A3Y N2 C9 H9 109.537 1.50 -A3Y H8 C9 H9 108.196 1.50 -A3Y C12 C13 C14 111.236 1.50 -A3Y C12 C13 H18 109.299 1.50 -A3Y C12 C13 H17 109.299 1.50 -A3Y C14 C13 H18 109.500 1.50 -A3Y C14 C13 H17 109.500 1.50 -A3Y H18 C13 H17 108.022 1.50 -A3Y N3 C8 C9 110.815 1.50 -A3Y N3 C8 H7 109.491 1.50 -A3Y N3 C8 H6 109.491 1.50 -A3Y C9 C8 H7 109.482 1.50 -A3Y C9 C8 H6 109.482 1.50 -A3Y H7 C8 H6 108.187 1.50 -A3Y C3 C18 N5 177.968 1.50 -A3Y N4 C16 C15 110.160 1.50 -A3Y N4 C16 H23 109.564 1.50 -A3Y N4 C16 H22 109.564 1.50 -A3Y C15 C16 H23 109.808 1.50 -A3Y C15 C16 H22 109.808 1.50 -A3Y H23 C16 H22 108.194 1.50 -A3Y F1 C19 F3 105.974 1.50 -A3Y F1 C19 C2 112.758 1.50 -A3Y F1 C19 F2 105.974 1.50 -A3Y F3 C19 C2 112.758 1.50 -A3Y F3 C19 F2 105.974 1.50 -A3Y C2 C19 F2 112.758 1.50 -A3Y C5 C1 C2 119.781 1.50 -A3Y C5 C1 H1 121.019 1.50 -A3Y C2 C1 H1 119.201 1.50 -A3Y C1 C2 C19 119.988 1.50 -A3Y C1 C2 C3 118.664 1.50 -A3Y C19 C2 C3 121.348 1.50 -A3Y C2 C3 C18 120.015 1.54 -A3Y C2 C3 C4 120.149 1.50 -A3Y C18 C3 C4 119.836 2.59 -A3Y C5 N1 C4 119.014 1.50 -A3Y C1 C5 N2 121.752 1.50 -A3Y C1 C5 N1 121.317 1.50 -A3Y N2 C5 N1 116.931 1.50 -A3Y C11 C10 N3 114.643 1.61 -A3Y C11 C10 H10 108.992 1.50 -A3Y C11 C10 H11 108.992 1.50 -A3Y N3 C10 H10 108.784 1.50 -A3Y N3 C10 H11 108.784 1.50 -A3Y H10 C10 H11 107.745 1.50 -A3Y C10 C11 O1 111.219 2.30 -A3Y C10 C11 H13 109.353 1.50 -A3Y C10 C11 H12 109.353 1.50 -A3Y O1 C11 H13 109.427 1.50 -A3Y O1 C11 H12 109.427 1.50 -A3Y H13 C11 H12 108.203 1.50 -A3Y C11 O1 H14 108.643 2.83 -A3Y C4 N4 C16 123.295 1.63 -A3Y C4 N4 C12 123.295 1.63 -A3Y C16 N4 C12 113.410 1.54 -A3Y N4 C12 C13 110.602 1.50 -A3Y N4 C12 H16 109.264 1.50 -A3Y N4 C12 H15 109.264 1.50 -A3Y C13 C12 H16 109.573 1.50 -A3Y C13 C12 H15 109.573 1.50 -A3Y H16 C12 H15 108.202 1.50 -A3Y C15 C14 C13 112.072 1.50 -A3Y C15 C14 H19 109.162 1.50 -A3Y C15 C14 H20 109.162 1.50 -A3Y C13 C14 H19 109.433 1.50 -A3Y C13 C14 H20 109.433 1.50 -A3Y H19 C14 H20 107.919 1.50 -A3Y C16 C15 C17 111.490 1.50 -A3Y C16 C15 C14 110.259 1.53 -A3Y C16 C15 H21 107.951 1.92 -A3Y C17 C15 C14 111.331 1.62 -A3Y C17 C15 H21 107.420 1.84 -A3Y C14 C15 H21 107.583 1.50 -A3Y O2 C17 C15 111.464 2.00 -A3Y O2 C17 H24 109.070 1.50 -A3Y O2 C17 H25 109.070 1.50 -A3Y C15 C17 H24 109.628 1.50 -A3Y C15 C17 H25 109.628 1.50 -A3Y H24 C17 H25 107.925 1.50 -A3Y C17 O2 H26 109.369 3.00 +A3Y C10 N3 C7 110.979 2.04 +A3Y C10 N3 C8 110.979 2.04 +A3Y C7 N3 C8 108.598 1.50 +A3Y N1 C4 C3 120.460 1.94 +A3Y N1 C4 N4 116.884 1.50 +A3Y C3 C4 N4 122.656 3.00 +A3Y C6 N2 C5 122.709 3.00 +A3Y C6 N2 C9 114.583 2.91 +A3Y C5 N2 C9 122.709 3.00 +A3Y N3 C7 C6 110.918 1.50 +A3Y N3 C7 H4 109.441 1.50 +A3Y N3 C7 H5 109.441 1.50 +A3Y C6 C7 H4 109.480 1.50 +A3Y C6 C7 H5 109.480 1.50 +A3Y H4 C7 H5 108.210 1.50 +A3Y C7 C6 N2 110.204 1.50 +A3Y C7 C6 H2 109.538 1.50 +A3Y C7 C6 H3 109.538 1.50 +A3Y N2 C6 H2 109.437 1.50 +A3Y N2 C6 H3 109.437 1.50 +A3Y H2 C6 H3 108.159 1.50 +A3Y C8 C9 N2 110.204 1.50 +A3Y C8 C9 H8 109.538 1.50 +A3Y C8 C9 H9 109.538 1.50 +A3Y N2 C9 H8 109.437 1.50 +A3Y N2 C9 H9 109.437 1.50 +A3Y H8 C9 H9 108.159 1.50 +A3Y C12 C13 C14 111.201 1.50 +A3Y C12 C13 H18 109.325 1.50 +A3Y C12 C13 H17 109.325 1.50 +A3Y C14 C13 H18 109.441 1.50 +A3Y C14 C13 H17 109.441 1.50 +A3Y H18 C13 H17 107.996 1.76 +A3Y N3 C8 C9 110.918 1.50 +A3Y N3 C8 H7 109.441 1.50 +A3Y N3 C8 H6 109.441 1.50 +A3Y C9 C8 H7 109.480 1.50 +A3Y C9 C8 H6 109.480 1.50 +A3Y H7 C8 H6 108.210 1.50 +A3Y C3 C18 N5 180.000 3.00 +A3Y N4 C16 C15 111.449 1.50 +A3Y N4 C16 H23 109.612 1.50 +A3Y N4 C16 H22 109.612 1.50 +A3Y C15 C16 H23 109.758 1.87 +A3Y C15 C16 H22 109.758 1.87 +A3Y H23 C16 H22 107.974 1.50 +A3Y F1 C19 F3 105.767 3.00 +A3Y F1 C19 C2 112.688 1.50 +A3Y F1 C19 F2 105.767 3.00 +A3Y F3 C19 C2 112.688 1.50 +A3Y F3 C19 F2 105.767 3.00 +A3Y C2 C19 F2 112.688 1.50 +A3Y C5 C1 C2 119.964 1.50 +A3Y C5 C1 H1 120.925 1.50 +A3Y C2 C1 H1 119.111 1.50 +A3Y C1 C2 C19 120.501 1.79 +A3Y C1 C2 C3 118.411 1.50 +A3Y C19 C2 C3 121.089 1.50 +A3Y C2 C3 C18 118.593 1.81 +A3Y C2 C3 C4 120.260 2.35 +A3Y C18 C3 C4 121.146 3.00 +A3Y C5 N1 C4 119.145 1.50 +A3Y C1 C5 N2 121.696 1.50 +A3Y C1 C5 N1 121.760 2.52 +A3Y N2 C5 N1 116.543 1.50 +A3Y C11 C10 N3 114.503 3.00 +A3Y C11 C10 H10 109.060 1.50 +A3Y C11 C10 H11 109.060 1.50 +A3Y N3 C10 H10 108.706 1.50 +A3Y N3 C10 H11 108.706 1.50 +A3Y H10 C10 H11 107.982 1.50 +A3Y C10 C11 O1 111.367 3.00 +A3Y C10 C11 H13 109.327 1.50 +A3Y C10 C11 H12 109.327 1.50 +A3Y O1 C11 H13 109.517 1.50 +A3Y O1 C11 H12 109.517 1.50 +A3Y H13 C11 H12 108.118 1.50 +A3Y C11 O1 H14 108.433 3.00 +A3Y C4 N4 C16 122.852 3.00 +A3Y C4 N4 C12 123.890 3.00 +A3Y C16 N4 C12 113.258 3.00 +A3Y N4 C12 C13 110.379 1.50 +A3Y N4 C12 H16 109.483 1.50 +A3Y N4 C12 H15 109.483 1.50 +A3Y C13 C12 H16 109.551 1.50 +A3Y C13 C12 H15 109.551 1.50 +A3Y H16 C12 H15 108.210 1.50 +A3Y C15 C14 C13 112.157 1.50 +A3Y C15 C14 H19 109.154 1.50 +A3Y C15 C14 H20 109.154 1.50 +A3Y C13 C14 H19 109.443 1.50 +A3Y C13 C14 H20 109.443 1.50 +A3Y H19 C14 H20 107.916 1.50 +A3Y C16 C15 C17 111.135 1.69 +A3Y C16 C15 C14 109.614 1.50 +A3Y C16 C15 H21 107.955 2.58 +A3Y C17 C15 C14 111.358 2.16 +A3Y C17 C15 H21 107.351 2.95 +A3Y C14 C15 H21 107.539 2.72 +A3Y O2 C17 C15 111.710 3.00 +A3Y O2 C17 H24 109.108 1.50 +A3Y O2 C17 H25 109.108 1.50 +A3Y C15 C17 H24 109.653 1.50 +A3Y C15 C17 H25 109.653 1.50 +A3Y H24 C17 H25 107.901 1.50 +A3Y C17 O2 H26 109.372 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -266,33 +328,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -A3Y sp3_sp3_62 C11 C10 N3 C7 -60.000 10.0 3 -A3Y sp3_sp3_29 C6 C7 N3 C10 180.000 10.0 3 -A3Y sp3_sp3_71 C9 C8 N3 C10 -60.000 10.0 3 -A3Y sp2_sp3_10 C4 N4 C16 C15 180.000 10.0 6 -A3Y sp3_sp3_13 C17 C15 C16 N4 180.000 10.0 3 -A3Y sp2_sp3_25 C1 C2 C19 F1 150.000 10.0 6 -A3Y const_10 C5 C1 C2 C19 180.000 10.0 2 -A3Y const_sp2_sp2_6 C2 C1 C5 N2 180.000 5.0 2 -A3Y const_16 C19 C2 C3 C18 0.000 10.0 2 -A3Y const_sp2_sp2_3 C1 C5 N1 C4 0.000 5.0 2 -A3Y sp3_sp3_52 N3 C10 C11 O1 180.000 10.0 3 -A3Y sp3_sp3_67 C10 C11 O1 H14 180.000 10.0 3 -A3Y const_19 C18 C3 C4 N1 180.000 10.0 2 -A3Y const_sp2_sp2_1 C3 C4 N1 C5 0.000 5.0 2 -A3Y sp2_sp2_7 N1 C4 N4 C16 0.000 5.0 2 -A3Y sp2_sp3_4 C4 N4 C12 C13 180.000 10.0 6 -A3Y sp3_sp3_20 C13 C14 C15 C17 180.000 10.0 3 -A3Y sp3_sp3_79 C16 C15 C17 O2 180.000 10.0 3 -A3Y sp3_sp3_76 C15 C17 O2 H26 180.000 10.0 3 -A3Y sp2_sp2_1 C1 C5 N2 C6 180.000 5.0 2 -A3Y sp2_sp3_16 C5 N2 C6 C7 180.000 10.0 6 -A3Y sp2_sp3_19 C6 N2 C9 C8 0.000 10.0 6 -A3Y sp3_sp3_34 N2 C6 C7 N3 -60.000 10.0 3 -A3Y sp3_sp3_43 N3 C8 C9 N2 60.000 10.0 3 -A3Y sp3_sp3_1 N4 C12 C13 C14 60.000 10.0 3 -A3Y sp3_sp3_88 C12 C13 C14 C15 180.000 10.0 3 -A3Y other_tor_1 N5 C18 C3 C2 90.000 10.0 1 +A3Y sp3_sp3_1 C11 C10 N3 C7 -60.000 10.0 3 +A3Y sp3_sp3_2 C6 C7 N3 C10 180.000 10.0 3 +A3Y sp3_sp3_3 C9 C8 N3 C10 -60.000 10.0 3 +A3Y sp2_sp3_1 C4 N4 C16 C15 180.000 20.0 6 +A3Y sp3_sp3_4 C17 C15 C16 N4 180.000 10.0 3 +A3Y sp2_sp3_2 C1 C2 C19 F1 150.000 20.0 6 +A3Y const_0 C5 C1 C2 C19 180.000 0.0 1 +A3Y const_1 C2 C1 C5 N2 180.000 0.0 1 +A3Y const_2 C19 C2 C3 C18 0.000 0.0 1 +A3Y const_3 C1 C5 N1 C4 0.000 0.0 1 +A3Y sp3_sp3_5 N3 C10 C11 O1 180.000 10.0 3 +A3Y sp3_sp3_6 C10 C11 O1 H14 180.000 10.0 3 +A3Y const_4 C18 C3 C4 N1 180.000 0.0 1 +A3Y const_5 C3 C4 N1 C5 0.000 0.0 1 +A3Y sp2_sp2_1 N1 C4 N4 C16 0.000 5.0 2 +A3Y sp2_sp3_3 C4 N4 C12 C13 180.000 20.0 6 +A3Y sp3_sp3_7 C13 C14 C15 C17 180.000 10.0 3 +A3Y sp3_sp3_8 C16 C15 C17 O2 180.000 10.0 3 +A3Y sp3_sp3_9 C15 C17 O2 H26 180.000 10.0 3 +A3Y sp2_sp2_2 C1 C5 N2 C6 180.000 5.0 2 +A3Y sp2_sp3_4 C5 N2 C6 C7 180.000 20.0 6 +A3Y sp2_sp3_5 C6 N2 C9 C8 0.000 20.0 6 +A3Y sp3_sp3_10 N2 C6 C7 N3 -60.000 10.0 3 +A3Y sp3_sp3_11 N3 C8 C9 N2 60.000 10.0 3 +A3Y sp3_sp3_12 N4 C12 C13 C14 60.000 10.0 3 +A3Y sp3_sp3_13 C12 C13 C14 C15 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -301,48 +363,79 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -A3Y chir_1 N3 C10 C7 C8 both -A3Y chir_2 C19 F1 F3 F2 both -A3Y chir_3 C15 C17 C16 C14 positive +A3Y chir_1 C15 C17 C16 C14 positive +A3Y chir_2 N3 C10 C7 C8 both +A3Y chir_3 C19 F1 F3 F2 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -A3Y plan-1 C1 0.020 -A3Y plan-1 C18 0.020 -A3Y plan-1 C19 0.020 -A3Y plan-1 C2 0.020 -A3Y plan-1 C3 0.020 -A3Y plan-1 C4 0.020 -A3Y plan-1 C5 0.020 -A3Y plan-1 H1 0.020 -A3Y plan-1 N1 0.020 -A3Y plan-1 N2 0.020 -A3Y plan-1 N4 0.020 -A3Y plan-2 C12 0.020 -A3Y plan-2 C16 0.020 -A3Y plan-2 C4 0.020 -A3Y plan-2 N4 0.020 +A3Y plan-1 C1 0.020 +A3Y plan-1 C18 0.020 +A3Y plan-1 C19 0.020 +A3Y plan-1 C2 0.020 +A3Y plan-1 C3 0.020 +A3Y plan-1 C4 0.020 +A3Y plan-1 C5 0.020 +A3Y plan-1 H1 0.020 +A3Y plan-1 N1 0.020 +A3Y plan-1 N2 0.020 +A3Y plan-1 N4 0.020 +A3Y plan-2 C5 0.020 +A3Y plan-2 C6 0.020 +A3Y plan-2 C9 0.020 +A3Y plan-2 N2 0.020 +A3Y plan-3 C12 0.020 +A3Y plan-3 C16 0.020 +A3Y plan-3 C4 0.020 +A3Y plan-3 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +A3Y ring-1 N3 NO +A3Y ring-1 N2 NO +A3Y ring-1 C7 NO +A3Y ring-1 C6 NO +A3Y ring-1 C9 NO +A3Y ring-1 C8 NO +A3Y ring-2 C13 NO +A3Y ring-2 C16 NO +A3Y ring-2 N4 NO +A3Y ring-2 C12 NO +A3Y ring-2 C14 NO +A3Y ring-2 C15 NO +A3Y ring-3 C4 YES +A3Y ring-3 C1 YES +A3Y ring-3 C2 YES +A3Y ring-3 C3 YES +A3Y ring-3 N1 YES +A3Y ring-3 C5 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -A3Y SMILES ACDLabs 12.01 N3(CCN(c2cc(C(F)(F)F)c(c(N1CC(CCC1)CO)n2)C#N)CC3)CCO -A3Y InChI InChI 1.03 InChI=1S/C19H26F3N5O2/c20-19(21,22)16-10-17(26-6-4-25(5-7-26)8-9-28)24-18(15(16)11-23)27-3-1-2-14(12-27)13-29/h10,14,28-29H,1-9,12-13H2/t14-/m0/s1 -A3Y InChIKey InChI 1.03 XNJVLRJGPUMHDH-AWEZNQCLSA-N -A3Y SMILES_CANONICAL CACTVS 3.385 OCCN1CCN(CC1)c2cc(c(C#N)c(n2)N3CCC[C@H](CO)C3)C(F)(F)F -A3Y SMILES CACTVS 3.385 OCCN1CCN(CC1)c2cc(c(C#N)c(n2)N3CCC[CH](CO)C3)C(F)(F)F -A3Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1c(c(c(nc1N2CCN(CC2)CCO)N3CCC[C@@H](C3)CO)C#N)C(F)(F)F -A3Y SMILES "OpenEye OEToolkits" 2.0.6 c1c(c(c(nc1N2CCN(CC2)CCO)N3CCCC(C3)CO)C#N)C(F)(F)F +A3Y SMILES ACDLabs 12.01 "N3(CCN(c2cc(C(F)(F)F)c(c(N1CC(CCC1)CO)n2)C#N)CC3)CCO" +A3Y InChI InChI 1.03 "InChI=1S/C19H26F3N5O2/c20-19(21,22)16-10-17(26-6-4-25(5-7-26)8-9-28)24-18(15(16)11-23)27-3-1-2-14(12-27)13-29/h10,14,28-29H,1-9,12-13H2/t14-/m0/s1" +A3Y InChIKey InChI 1.03 XNJVLRJGPUMHDH-AWEZNQCLSA-N +A3Y SMILES_CANONICAL CACTVS 3.385 "OCCN1CCN(CC1)c2cc(c(C#N)c(n2)N3CCC[C@H](CO)C3)C(F)(F)F" +A3Y SMILES CACTVS 3.385 "OCCN1CCN(CC1)c2cc(c(C#N)c(n2)N3CCC[CH](CO)C3)C(F)(F)F" +A3Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(c(c(nc1N2CCN(CC2)CCO)N3CCC[C@@H](C3)CO)C#N)C(F)(F)F" +A3Y SMILES "OpenEye OEToolkits" 2.0.6 "c1c(c(c(nc1N2CCN(CC2)CCO)N3CCCC(C3)CO)C#N)C(F)(F)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -A3Y acedrg 243 "dictionary generator" -A3Y acedrg_database 11 "data source" -A3Y rdkit 2017.03.2 "Chemoinformatics tool" -A3Y refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +A3Y acedrg 326 "dictionary generator" +A3Y acedrg_database 12 "data source" +A3Y rdkit 2023.03.3 "Chemoinformatics tool" +A3Y servalcat 0.4.120 'optimization tool' diff --git a/a/A42.cif b/a/A42.cif index 2026be564..bac982397 100644 --- a/a/A42.cif +++ b/a/A42.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,100 +7,142 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -A42 A42 1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL)UREA NON-POLYMER 35 23 . -# +A42 A42 "1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL)UREA" NON-POLYMER 35 23 . + data_comp_A42 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -A42 C1 C CR6 0 -8.078 9.262 -16.360 -A42 N2 N NRD6 0 -8.460 10.457 -16.811 -A42 C3 C CR16 0 -7.565 11.194 -17.483 -A42 C4 C CR6 0 -6.257 10.720 -17.707 -A42 N5 N NRD6 0 -5.887 9.510 -17.245 -A42 C6 C CR16 0 -6.795 8.789 -16.576 -A42 C7 C CSP 0 -9.081 8.502 -15.640 -A42 N8 N NSP 0 -9.868 7.878 -15.078 -A42 N9 N NH1 0 -5.298 11.472 -18.410 -A42 C10 C C 0 -3.965 11.220 -18.670 -A42 O11 O O 0 -3.120 12.027 -18.299 -A42 N12 N NH1 0 -3.680 10.057 -19.342 -A42 C13 C CR6 0 -2.396 9.514 -19.566 -A42 C14 C CR16 0 -1.506 10.167 -20.409 -A42 C15 C CR6 0 -0.250 9.633 -20.616 -A42 C16 C CR6 0 0.148 8.446 -19.996 -A42 C17 C CR16 0 -0.745 7.800 -19.141 -A42 C18 C CR6 0 -2.019 8.318 -18.923 -A42 O19 O O2 0 -2.961 7.755 -18.108 -A42 C20 C CH3 0 -3.196 6.350 -18.204 -A42 O21 O O2 0 1.413 7.992 -20.246 -A42 C22 C CH3 0 1.630 6.592 -20.414 -A42 CL1 CL CL 0 0.847 10.459 -21.675 -A42 H3 H H 0 -7.823 12.039 -17.806 -A42 H6 H H 0 -6.548 7.941 -16.248 -A42 HN9 H H 0 -5.584 12.240 -18.749 -A42 HN12 H H 0 -4.360 9.604 -19.668 -A42 H14 H H 0 -1.766 10.970 -20.838 -A42 H17 H H 0 -0.492 7.000 -18.711 -A42 H201 H H 0 -2.447 5.871 -17.814 -A42 H202 H H 0 -3.294 6.098 -19.137 -A42 H203 H H 0 -4.009 6.127 -17.721 -A42 H221 H H 0 0.940 6.219 -20.987 -A42 H222 H H 0 1.602 6.155 -19.546 -A42 H223 H H 0 2.501 6.448 -20.819 +A42 C1 C1 C CR6 0 -7.980 9.199 -16.473 +A42 N2 N2 N N20 0 -8.375 10.470 -16.630 +A42 C3 C3 C CR16 0 -7.532 11.283 -17.257 +A42 C4 C4 C CR6 0 -6.288 10.827 -17.731 +A42 N5 N5 N N20 0 -5.916 9.557 -17.562 +A42 C6 C6 C CR16 0 -6.760 8.738 -16.933 +A42 C7 C7 C CSP 0 -8.901 8.311 -15.788 +A42 N8 N8 N NSP 0 -9.627 7.612 -15.249 +A42 N9 N9 N NH1 0 -5.353 11.637 -18.400 +A42 C10 C10 C C 0 -4.096 11.450 -18.972 +A42 O11 O11 O O 0 -3.559 12.430 -19.477 +A42 N12 N12 N NH1 0 -3.546 10.183 -18.932 +A42 C13 C13 C CR6 0 -2.337 9.618 -19.412 +A42 C14 C14 C CR16 0 -1.362 10.326 -20.103 +A42 C15 C15 C CR6 0 -0.220 9.684 -20.529 +A42 C16 C16 C CR6 0 -0.009 8.328 -20.287 +A42 C17 C17 C CR16 0 -0.979 7.611 -19.595 +A42 C18 C18 C CR6 0 -2.139 8.249 -19.159 +A42 O19 O19 O O 0 -3.184 7.691 -18.470 +A42 C20 C20 C CH3 0 -3.216 6.308 -18.094 +A42 O21 O21 O O 0 1.178 7.850 -20.779 +A42 C22 C22 C CH3 0 1.576 6.480 -20.643 +A42 CL1 CL1 CL CL 0 0.981 10.584 -21.388 +A42 H3 H3 H H 0 -7.770 12.180 -17.388 +A42 H6 H6 H H 0 -6.517 7.835 -16.803 +A42 HN9 HN9 H H 0 -5.621 12.476 -18.482 +A42 HN12 HN12 H H 0 -4.038 9.589 -18.522 +A42 H14 H14 H H 0 -1.476 11.236 -20.281 +A42 H17 H17 H H 0 -0.856 6.696 -19.421 +A42 H201 H201 H H 0 -3.173 5.753 -18.891 +A42 H202 H202 H H 0 -4.041 6.123 -17.617 +A42 H203 H203 H H 0 -2.460 6.110 -17.519 +A42 H221 H221 H H 0 1.638 6.251 -19.701 +A42 H222 H222 H H 0 2.443 6.355 -21.062 +A42 H223 H223 H H 0 0.923 5.906 -21.075 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +A42 C1 C[6a](C[6a]N[6a]H)(N[6a]C[6a])(CN){1|C<3>,1|H<1>} +A42 N2 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|H<1>,1|N<2>,1|N<3>} +A42 C3 C[6a](C[6a]N[6a]N)(N[6a]C[6a])(H){1|C<2>,1|C<3>} +A42 C4 C[6a](C[6a]N[6a]H)(N[6a]C[6a])(NCH){1|C<3>,1|H<1>} +A42 N5 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<2>,1|H<1>,1|N<2>} +A42 C6 C[6a](C[6a]N[6a]C)(N[6a]C[6a])(H){1|C<3>,1|N<3>} +A42 C7 C(C[6a]C[6a]N[6a])(N) +A42 N8 N(CC[6a]) +A42 N9 N(C[6a]C[6a]N[6a])(CNO)(H) +A42 C10 C(NC[6a]H)2(O) +A42 O11 O(CNN) +A42 N12 N(C[6a]C[6a]2)(CNO)(H) +A42 C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NCH){1|Cl<1>,1|C<3>,1|H<1>} +A42 C14 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]N)(H){1|C<3>,2|O<2>} +A42 C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(Cl){1|C<3>,1|H<1>,1|N<3>} +A42 C16 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(OC){1|C<3>,1|H<1>,1|O<2>} +A42 C17 C[6a](C[6a]C[6a]O)2(H){1|Cl<1>,1|C<3>,1|N<3>} +A42 C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(OC){1|C<3>,1|H<1>,1|O<2>} +A42 O19 O(C[6a]C[6a]2)(CH3) +A42 C20 C(OC[6a])(H)3 +A42 O21 O(C[6a]C[6a]2)(CH3) +A42 C22 C(OC[6a])(H)3 +A42 CL1 Cl(C[6a]C[6a]2) +A42 H3 H(C[6a]C[6a]N[6a]) +A42 H6 H(C[6a]C[6a]N[6a]) +A42 HN9 H(NC[6a]C) +A42 HN12 H(NC[6a]C) +A42 H14 H(C[6a]C[6a]2) +A42 H17 H(C[6a]C[6a]2) +A42 H201 H(CHHO) +A42 H202 H(CHHO) +A42 H203 H(CHHO) +A42 H221 H(CHHO) +A42 H222 H(CHHO) +A42 H223 H(CHHO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -A42 C1 C6 DOUBLE y 1.379 0.0115 1.379 0.0115 -A42 C1 N2 SINGLE y 1.324 0.0159 1.324 0.0159 -A42 C1 C7 SINGLE n 1.450 0.0100 1.450 0.0100 -A42 N2 C3 DOUBLE y 1.334 0.0134 1.334 0.0134 -A42 C3 C4 SINGLE y 1.405 0.0124 1.405 0.0124 -A42 C4 N9 SINGLE n 1.404 0.0136 1.404 0.0136 -A42 C4 N5 DOUBLE y 1.335 0.0160 1.335 0.0160 -A42 N5 C6 SINGLE y 1.334 0.0106 1.334 0.0106 -A42 C7 N8 TRIPLE n 1.149 0.0200 1.149 0.0200 -A42 N9 C10 SINGLE n 1.380 0.0100 1.380 0.0100 -A42 C10 O11 DOUBLE n 1.225 0.0102 1.225 0.0102 -A42 C10 N12 SINGLE n 1.371 0.0114 1.371 0.0114 -A42 N12 C13 SINGLE n 1.410 0.0100 1.410 0.0100 -A42 C13 C14 DOUBLE y 1.387 0.0100 1.387 0.0100 -A42 C13 C18 SINGLE y 1.404 0.0100 1.404 0.0100 -A42 C14 C15 SINGLE y 1.378 0.0107 1.378 0.0107 -A42 C15 CL1 SINGLE n 1.733 0.0100 1.733 0.0100 -A42 C15 C16 DOUBLE y 1.392 0.0100 1.392 0.0100 -A42 C16 O21 SINGLE n 1.363 0.0100 1.363 0.0100 -A42 C16 C17 SINGLE y 1.388 0.0104 1.388 0.0104 -A42 C17 C18 DOUBLE y 1.383 0.0123 1.383 0.0123 -A42 C18 O19 SINGLE n 1.364 0.0100 1.364 0.0100 -A42 O19 C20 SINGLE n 1.424 0.0117 1.424 0.0117 -A42 O21 C22 SINGLE n 1.424 0.0117 1.424 0.0117 -A42 C3 H3 SINGLE n 1.082 0.0130 0.940 0.0115 -A42 C6 H6 SINGLE n 1.082 0.0130 0.942 0.0200 -A42 N9 HN9 SINGLE n 1.016 0.0100 0.887 0.0200 -A42 N12 HN12 SINGLE n 1.016 0.0100 0.879 0.0200 -A42 C14 H14 SINGLE n 1.082 0.0130 0.946 0.0200 -A42 C17 H17 SINGLE n 1.082 0.0130 0.943 0.0179 -A42 C20 H201 SINGLE n 1.089 0.0100 0.971 0.0157 -A42 C20 H202 SINGLE n 1.089 0.0100 0.971 0.0157 -A42 C20 H203 SINGLE n 1.089 0.0100 0.971 0.0157 -A42 C22 H221 SINGLE n 1.089 0.0100 0.971 0.0157 -A42 C22 H222 SINGLE n 1.089 0.0100 0.971 0.0157 -A42 C22 H223 SINGLE n 1.089 0.0100 0.971 0.0157 +A42 C1 C6 DOUBLE y 1.385 0.0100 1.385 0.0100 +A42 C1 N2 SINGLE y 1.341 0.0100 1.341 0.0100 +A42 C1 C7 SINGLE n 1.451 0.0100 1.451 0.0100 +A42 N2 C3 DOUBLE y 1.328 0.0100 1.328 0.0100 +A42 C3 C4 SINGLE y 1.404 0.0100 1.404 0.0100 +A42 C4 N9 SINGLE n 1.401 0.0100 1.401 0.0100 +A42 C4 N5 DOUBLE y 1.333 0.0100 1.333 0.0100 +A42 N5 C6 SINGLE y 1.334 0.0106 1.334 0.0106 +A42 C7 N8 TRIPLE n 1.143 0.0100 1.143 0.0100 +A42 N9 C10 SINGLE n 1.382 0.0128 1.382 0.0128 +A42 C10 O11 DOUBLE n 1.225 0.0119 1.225 0.0119 +A42 C10 N12 SINGLE n 1.370 0.0123 1.370 0.0123 +A42 N12 C13 SINGLE n 1.411 0.0100 1.411 0.0100 +A42 C13 C14 DOUBLE y 1.387 0.0100 1.387 0.0100 +A42 C13 C18 SINGLE y 1.403 0.0100 1.403 0.0100 +A42 C14 C15 SINGLE y 1.379 0.0100 1.379 0.0100 +A42 C15 CL1 SINGLE n 1.729 0.0100 1.729 0.0100 +A42 C15 C16 DOUBLE y 1.396 0.0100 1.396 0.0100 +A42 C16 O21 SINGLE n 1.360 0.0100 1.360 0.0100 +A42 C16 C17 SINGLE y 1.384 0.0100 1.384 0.0100 +A42 C17 C18 DOUBLE y 1.386 0.0100 1.386 0.0100 +A42 C18 O19 SINGLE n 1.360 0.0104 1.360 0.0104 +A42 O19 C20 SINGLE n 1.424 0.0142 1.424 0.0142 +A42 O21 C22 SINGLE n 1.424 0.0142 1.424 0.0142 +A42 C3 H3 SINGLE n 1.085 0.0150 0.938 0.0150 +A42 C6 H6 SINGLE n 1.085 0.0150 0.944 0.0200 +A42 N9 HN9 SINGLE n 1.013 0.0120 0.881 0.0200 +A42 N12 HN12 SINGLE n 1.013 0.0120 0.874 0.0200 +A42 C14 H14 SINGLE n 1.085 0.0150 0.938 0.0190 +A42 C17 H17 SINGLE n 1.085 0.0150 0.942 0.0186 +A42 C20 H201 SINGLE n 1.092 0.0100 0.971 0.0159 +A42 C20 H202 SINGLE n 1.092 0.0100 0.971 0.0159 +A42 C20 H203 SINGLE n 1.092 0.0100 0.971 0.0159 +A42 C22 H221 SINGLE n 1.092 0.0100 0.971 0.0159 +A42 C22 H222 SINGLE n 1.092 0.0100 0.971 0.0159 +A42 C22 H223 SINGLE n 1.092 0.0100 0.971 0.0159 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -109,62 +150,63 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -A42 C6 C1 N2 121.374 1.50 -A42 C6 C1 C7 122.666 1.50 -A42 N2 C1 C7 115.960 1.50 -A42 C1 N2 C3 117.909 1.50 -A42 N2 C3 C4 121.142 1.50 -A42 N2 C3 H3 118.815 1.50 -A42 C4 C3 H3 120.043 1.50 -A42 C3 C4 N9 122.926 3.00 -A42 C3 C4 N5 120.804 1.50 -A42 N9 C4 N5 116.269 2.68 -A42 C4 N5 C6 117.424 1.50 -A42 C1 C6 N5 121.347 1.50 -A42 C1 C6 H6 119.816 1.50 -A42 N5 C6 H6 118.837 1.50 -A42 C1 C7 N8 177.968 1.50 -A42 C4 N9 C10 130.315 1.50 -A42 C4 N9 HN9 115.813 1.88 -A42 C10 N9 HN9 113.872 2.42 -A42 N9 C10 O11 119.569 1.56 -A42 N9 C10 N12 116.314 1.50 -A42 O11 C10 N12 124.116 1.50 -A42 C10 N12 C13 126.462 2.10 -A42 C10 N12 HN12 117.019 1.80 -A42 C13 N12 HN12 116.520 1.72 -A42 N12 C13 C14 121.469 3.00 -A42 N12 C13 C18 117.919 2.41 -A42 C14 C13 C18 120.612 1.96 -A42 C13 C14 C15 119.591 1.50 -A42 C13 C14 H14 119.792 1.50 -A42 C15 C14 H14 120.617 1.50 -A42 C14 C15 CL1 119.101 1.50 -A42 C14 C15 C16 121.633 1.50 -A42 CL1 C15 C16 119.266 1.50 -A42 C15 C16 O21 118.231 1.50 -A42 C15 C16 C17 119.161 1.50 -A42 O21 C16 C17 122.608 3.00 -A42 C16 C17 C18 119.745 1.50 -A42 C16 C17 H17 120.331 1.50 -A42 C18 C17 H17 119.924 1.50 -A42 C13 C18 C17 119.258 1.50 -A42 C13 C18 O19 115.721 1.50 -A42 C17 C18 O19 125.021 1.50 -A42 C18 O19 C20 117.777 1.50 -A42 O19 C20 H201 109.428 1.50 -A42 O19 C20 H202 109.428 1.50 -A42 O19 C20 H203 109.428 1.50 -A42 H201 C20 H202 109.509 1.50 -A42 H201 C20 H203 109.509 1.50 -A42 H202 C20 H203 109.509 1.50 -A42 C16 O21 C22 117.550 1.50 -A42 O21 C22 H221 109.428 1.50 -A42 O21 C22 H222 109.428 1.50 -A42 O21 C22 H223 109.428 1.50 -A42 H221 C22 H222 109.509 1.50 -A42 H221 C22 H223 109.509 1.50 -A42 H222 C22 H223 109.509 1.50 +A42 C6 C1 N2 122.970 1.50 +A42 C6 C1 C7 120.591 1.50 +A42 N2 C1 C7 116.440 1.50 +A42 C1 N2 C3 116.668 2.25 +A42 N2 C3 C4 120.873 1.50 +A42 N2 C3 H3 119.624 1.50 +A42 C4 C3 H3 119.503 1.50 +A42 C3 C4 N9 124.628 1.50 +A42 C3 C4 N5 120.846 1.50 +A42 N9 C4 N5 114.525 3.00 +A42 C4 N5 C6 117.499 2.11 +A42 C1 C6 N5 121.144 1.50 +A42 C1 C6 H6 119.784 1.50 +A42 N5 C6 H6 119.072 1.50 +A42 C1 C7 N8 180.000 3.00 +A42 C4 N9 C10 129.766 3.00 +A42 C4 N9 HN9 116.095 3.00 +A42 C10 N9 HN9 114.139 3.00 +A42 N9 C10 O11 119.550 2.73 +A42 N9 C10 N12 116.297 1.50 +A42 O11 C10 N12 124.153 1.50 +A42 C10 N12 C13 127.425 3.00 +A42 C10 N12 HN12 116.820 3.00 +A42 C13 N12 HN12 115.740 3.00 +A42 N12 C13 C14 122.071 3.00 +A42 N12 C13 C18 117.925 1.50 +A42 C14 C13 C18 120.004 2.52 +A42 C13 C14 C15 119.317 1.50 +A42 C13 C14 H14 120.313 1.50 +A42 C15 C14 H14 120.371 1.50 +A42 C14 C15 CL1 119.391 1.50 +A42 C14 C15 C16 121.237 1.50 +A42 CL1 C15 C16 119.372 1.50 +A42 C15 C16 O21 116.436 1.50 +A42 C15 C16 C17 119.822 1.50 +A42 O21 C16 C17 123.743 1.50 +A42 C16 C17 C18 119.354 1.50 +A42 C16 C17 H17 120.510 1.50 +A42 C18 C17 H17 120.136 1.50 +A42 C13 C18 C17 120.266 1.50 +A42 C13 C18 O19 115.100 1.50 +A42 C17 C18 O19 124.634 1.50 +A42 C18 O19 C20 117.766 1.50 +A42 O19 C20 H201 109.437 1.50 +A42 O19 C20 H202 109.437 1.50 +A42 O19 C20 H203 109.437 1.50 +A42 H201 C20 H202 109.501 1.55 +A42 H201 C20 H203 109.501 1.55 +A42 H202 C20 H203 109.501 1.55 +A42 C16 O21 C22 117.425 1.50 +A42 O21 C22 H221 109.437 1.50 +A42 O21 C22 H222 109.437 1.50 +A42 O21 C22 H223 109.437 1.50 +A42 H221 C22 H222 109.501 1.55 +A42 H221 C22 H223 109.501 1.55 +A42 H222 C22 H223 109.501 1.55 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -175,85 +217,105 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -A42 const_36 C7 C1 N2 C3 180.000 10.0 2 -A42 const_23 C7 C1 C6 N5 180.000 10.0 2 -A42 other_tor_1 N8 C7 C1 C6 90.000 10.0 1 -A42 sp2_sp2_13 C14 C13 N12 C10 180.000 5.0 2 -A42 const_sp2_sp2_3 N12 C13 C14 C15 180.000 5.0 2 -A42 const_40 N12 C13 C18 O19 0.000 10.0 2 -A42 const_sp2_sp2_6 C13 C14 C15 CL1 180.000 5.0 2 -A42 const_12 CL1 C15 C16 O21 0.000 10.0 2 -A42 const_15 O21 C16 C17 C18 180.000 10.0 2 -A42 sp2_sp2_17 C15 C16 O21 C22 180.000 5.0 2 -A42 const_18 C16 C17 C18 O19 180.000 10.0 2 -A42 sp2_sp2_19 C13 C18 O19 C20 180.000 5.0 2 -A42 sp3_sp3_2 H201 C20 O19 C18 -60.000 10.0 3 -A42 const_33 C4 C3 N2 C1 0.000 10.0 2 -A42 sp3_sp3_6 H221 C22 O21 C16 -60.000 10.0 3 -A42 const_30 N2 C3 C4 N9 180.000 10.0 2 -A42 const_28 N9 C4 N5 C6 180.000 10.0 2 -A42 sp2_sp2_1 C3 C4 N9 C10 180.000 5.0 2 -A42 const_25 C1 C6 N5 C4 0.000 10.0 2 -A42 sp2_sp2_7 O11 C10 N9 C4 0.000 5.0 2 -A42 sp2_sp2_9 N9 C10 N12 C13 180.000 5.0 2 +A42 const_0 C7 C1 N2 C3 180.000 0.0 1 +A42 const_1 C7 C1 C6 N5 180.000 0.0 1 +A42 sp2_sp2_1 C14 C13 N12 C10 180.000 5.0 2 +A42 const_2 N12 C13 C14 C15 180.000 0.0 1 +A42 const_3 N12 C13 C18 O19 0.000 0.0 1 +A42 const_4 C13 C14 C15 CL1 180.000 0.0 1 +A42 const_5 CL1 C15 C16 O21 0.000 0.0 1 +A42 const_6 O21 C16 C17 C18 180.000 0.0 1 +A42 sp2_sp2_2 C15 C16 O21 C22 180.000 5.0 2 +A42 const_7 C16 C17 C18 O19 180.000 0.0 1 +A42 sp2_sp2_3 C13 C18 O19 C20 180.000 5.0 2 +A42 sp2_sp3_1 H201 C20 O19 C18 -60.000 20.0 3 +A42 const_8 C4 C3 N2 C1 0.000 0.0 1 +A42 sp2_sp3_2 H221 C22 O21 C16 -60.000 20.0 3 +A42 const_9 N2 C3 C4 N9 180.000 0.0 1 +A42 const_10 N9 C4 N5 C6 180.000 0.0 1 +A42 sp2_sp2_4 C3 C4 N9 C10 180.000 5.0 2 +A42 const_11 C1 C6 N5 C4 0.000 0.0 1 +A42 sp2_sp2_5 O11 C10 N9 C4 0.000 5.0 2 +A42 sp2_sp2_6 N9 C10 N12 C13 180.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -A42 plan-1 C1 0.020 -A42 plan-1 C3 0.020 -A42 plan-1 C4 0.020 -A42 plan-1 C6 0.020 -A42 plan-1 C7 0.020 -A42 plan-1 H3 0.020 -A42 plan-1 H6 0.020 -A42 plan-1 N2 0.020 -A42 plan-1 N5 0.020 -A42 plan-1 N9 0.020 -A42 plan-2 C13 0.020 -A42 plan-2 C14 0.020 -A42 plan-2 C15 0.020 -A42 plan-2 C16 0.020 -A42 plan-2 C17 0.020 -A42 plan-2 C18 0.020 -A42 plan-2 CL1 0.020 -A42 plan-2 H14 0.020 -A42 plan-2 H17 0.020 -A42 plan-2 N12 0.020 -A42 plan-2 O19 0.020 -A42 plan-2 O21 0.020 -A42 plan-3 C10 0.020 -A42 plan-3 C4 0.020 -A42 plan-3 HN9 0.020 -A42 plan-3 N9 0.020 -A42 plan-4 C10 0.020 -A42 plan-4 N12 0.020 -A42 plan-4 N9 0.020 -A42 plan-4 O11 0.020 -A42 plan-5 C10 0.020 -A42 plan-5 C13 0.020 -A42 plan-5 HN12 0.020 -A42 plan-5 N12 0.020 +A42 plan-1 C1 0.020 +A42 plan-1 C3 0.020 +A42 plan-1 C4 0.020 +A42 plan-1 C6 0.020 +A42 plan-1 C7 0.020 +A42 plan-1 H3 0.020 +A42 plan-1 H6 0.020 +A42 plan-1 N2 0.020 +A42 plan-1 N5 0.020 +A42 plan-1 N9 0.020 +A42 plan-2 C13 0.020 +A42 plan-2 C14 0.020 +A42 plan-2 C15 0.020 +A42 plan-2 C16 0.020 +A42 plan-2 C17 0.020 +A42 plan-2 C18 0.020 +A42 plan-2 CL1 0.020 +A42 plan-2 H14 0.020 +A42 plan-2 H17 0.020 +A42 plan-2 N12 0.020 +A42 plan-2 O19 0.020 +A42 plan-2 O21 0.020 +A42 plan-3 C10 0.020 +A42 plan-3 C4 0.020 +A42 plan-3 HN9 0.020 +A42 plan-3 N9 0.020 +A42 plan-4 C10 0.020 +A42 plan-4 N12 0.020 +A42 plan-4 N9 0.020 +A42 plan-4 O11 0.020 +A42 plan-5 C10 0.020 +A42 plan-5 C13 0.020 +A42 plan-5 HN12 0.020 +A42 plan-5 N12 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +A42 ring-1 C1 YES +A42 ring-1 N2 YES +A42 ring-1 C3 YES +A42 ring-1 C4 YES +A42 ring-1 N5 YES +A42 ring-1 C6 YES +A42 ring-2 C13 YES +A42 ring-2 C14 YES +A42 ring-2 C15 YES +A42 ring-2 C16 YES +A42 ring-2 C17 YES +A42 ring-2 C18 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -A42 SMILES ACDLabs 10.04 N#Cc1ncc(nc1)NC(=O)Nc2cc(Cl)c(OC)cc2OC -A42 SMILES_CANONICAL CACTVS 3.341 COc1cc(OC)c(NC(=O)Nc2cnc(cn2)C#N)cc1Cl -A42 SMILES CACTVS 3.341 COc1cc(OC)c(NC(=O)Nc2cnc(cn2)C#N)cc1Cl -A42 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1cc(c(cc1NC(=O)Nc2cnc(cn2)C#N)Cl)OC -A42 SMILES "OpenEye OEToolkits" 1.5.0 COc1cc(c(cc1NC(=O)Nc2cnc(cn2)C#N)Cl)OC -A42 InChI InChI 1.03 InChI=1S/C14H12ClN5O3/c1-22-11-4-12(23-2)10(3-9(11)15)19-14(21)20-13-7-17-8(5-16)6-18-13/h3-4,6-7H,1-2H3,(H2,18,19,20,21) -A42 InChIKey InChI 1.03 URQYPXQXSVUVRG-UHFFFAOYSA-N +A42 SMILES ACDLabs 10.04 "N#Cc1ncc(nc1)NC(=O)Nc2cc(Cl)c(OC)cc2OC" +A42 SMILES_CANONICAL CACTVS 3.341 "COc1cc(OC)c(NC(=O)Nc2cnc(cn2)C#N)cc1Cl" +A42 SMILES CACTVS 3.341 "COc1cc(OC)c(NC(=O)Nc2cnc(cn2)C#N)cc1Cl" +A42 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cc(c(cc1NC(=O)Nc2cnc(cn2)C#N)Cl)OC" +A42 SMILES "OpenEye OEToolkits" 1.5.0 "COc1cc(c(cc1NC(=O)Nc2cnc(cn2)C#N)Cl)OC" +A42 InChI InChI 1.03 "InChI=1S/C14H12ClN5O3/c1-22-11-4-12(23-2)10(3-9(11)15)19-14(21)20-13-7-17-8(5-16)6-18-13/h3-4,6-7H,1-2H3,(H2,18,19,20,21)" +A42 InChIKey InChI 1.03 URQYPXQXSVUVRG-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -A42 acedrg 243 "dictionary generator" -A42 acedrg_database 11 "data source" -A42 rdkit 2017.03.2 "Chemoinformatics tool" -A42 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +A42 acedrg 326 "dictionary generator" +A42 acedrg_database 12 "data source" +A42 rdkit 2023.03.3 "Chemoinformatics tool" +A42 servalcat 0.4.120 'optimization tool' diff --git a/a/A4J.cif b/a/A4J.cif index 7281fc0e1..6c8de4941 100644 --- a/a/A4J.cif +++ b/a/A4J.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,121 +7,173 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -A4J A4J 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile NON-POLYMER 45 26 . -# +A4J A4J "6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile" NON-POLYMER 45 26 . + data_comp_A4J -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -A4J N3 N NR5 0 -7.768 -1.237 21.483 -A4J C4 C CH2 0 -4.283 1.798 19.352 -A4J N2 N NRD6 0 -6.030 -0.454 20.168 -A4J C7 C CR6 0 -3.985 -1.742 19.939 -A4J C6 C CR6 0 -4.798 -0.587 19.644 -A4J C9 C CR16 0 -5.782 -2.583 21.303 -A4J C13 C CH1 0 -9.518 -0.125 22.566 -A4J C8 C CR6 0 -4.496 -2.755 20.780 -A4J C16 C CSP 0 -2.662 -1.859 19.374 -A4J C1 C CH3 0 -3.033 1.978 15.824 -A4J C2 C CT 0 -4.038 1.742 16.933 -A4J C3 C CH2 0 -3.745 2.587 18.179 -A4J N1 N NR5 0 -4.369 0.426 18.861 -A4J C5 C CH2 0 -4.001 0.294 17.449 -A4J C10 C CR6 0 -6.516 -1.434 20.980 -A4J C11 C CH2 0 -8.620 -2.299 22.027 -A4J C12 C CH1 0 -9.924 -1.584 22.372 -A4J C14 C CH2 0 -8.407 0.080 21.545 -A4J O1 O OH1 0 -9.030 0.143 23.867 -A4J O2 O OH1 0 -10.860 -1.752 21.324 -A4J C15 C CT 0 -3.695 -4.003 21.123 -A4J F1 F F 0 -4.336 -4.850 21.924 -A4J F2 F F 0 -3.366 -4.716 20.049 -A4J F3 F F 0 -2.552 -3.728 21.745 -A4J N4 N NSP 0 -1.626 -1.956 18.886 -A4J O3 O OH1 0 -5.346 2.091 16.448 -A4J H9 H H 0 -3.679 1.856 20.119 -A4J H8 H H 0 -5.164 2.128 19.619 -A4J H12 H H 0 -6.140 -3.247 21.867 -A4J H2 H H 0 -10.276 0.462 22.364 -A4J H3 H H 0 -2.137 1.808 16.157 -A4J H5 H H 0 -3.096 2.899 15.521 -A4J H4 H H 0 -3.222 1.380 15.083 -A4J H7 H H 0 -4.192 3.460 18.114 -A4J H6 H H 0 -2.777 2.734 18.274 -A4J H11 H H 0 -3.104 -0.085 17.347 -A4J H10 H H 0 -4.644 -0.266 16.966 -A4J H14 H H 0 -8.772 -3.004 21.363 -A4J H13 H H 0 -8.221 -2.695 22.829 -A4J H1 H H 0 -10.291 -1.939 23.208 -A4J H16 H H 0 -8.774 0.337 20.673 -A4J H15 H H 0 -7.778 0.768 21.847 -A4J H17 H H 0 -9.676 0.368 24.370 -A4J H18 H H 0 -11.239 -2.508 21.403 -A4J H19 H H 0 -5.948 1.893 17.014 +A4J N3 N1 N NH0 0 -7.700 -1.253 21.536 +A4J C4 C1 C CH2 0 -4.915 1.790 19.137 +A4J N2 N2 N N20 0 -5.982 -0.512 20.192 +A4J C7 C2 C CR6 0 -4.047 -1.868 19.749 +A4J C6 C3 C CR6 0 -4.777 -0.640 19.605 +A4J C9 C4 C CR16 0 -5.786 -2.706 21.164 +A4J C13 C5 C CH1 0 -9.498 -0.012 22.486 +A4J C8 C6 C CR6 0 -4.551 -2.904 20.560 +A4J C16 C7 C CSP 0 -2.759 -2.072 19.147 +A4J C1 C8 C CH3 0 -2.681 2.289 16.109 +A4J C2 C9 C CT 0 -3.848 1.756 16.931 +A4J C3 C10 C CH2 0 -4.307 2.685 18.073 +A4J N1 N3 N NH0 0 -4.419 0.436 18.836 +A4J C5 C11 C CH2 0 -3.483 0.474 17.703 +A4J C10 C12 C CR6 0 -6.478 -1.505 20.960 +A4J C11 C13 C CH2 0 -8.502 -2.196 22.329 +A4J C12 C14 C CH1 0 -9.839 -1.504 22.595 +A4J C14 C15 C CH2 0 -8.406 0.031 21.417 +A4J O1 O1 O OH1 0 -9.003 0.561 23.687 +A4J O2 O2 O OH1 0 -10.823 -1.907 21.655 +A4J C15 C16 C CT 0 -3.792 -4.188 20.760 +A4J F1 F1 F F 0 -4.408 -5.073 21.530 +A4J F2 F2 F F 0 -3.580 -4.851 19.635 +A4J F3 F3 F F 0 -2.623 -4.016 21.356 +A4J N4 N4 N NSP 0 -1.729 -2.266 18.688 +A4J O3 O3 O OH1 0 -4.907 1.504 15.984 +A4J H9 H9 H H 0 -5.892 1.825 19.093 +A4J H8 H8 H H 0 -4.632 2.070 20.031 +A4J H12 H12 H H 0 -6.140 -3.392 21.700 +A4J H2 H2 H H 0 -10.290 0.491 22.176 +A4J H3 H3 H H 0 -1.923 2.479 16.692 +A4J H5 H5 H H 0 -2.951 3.108 15.656 +A4J H4 H4 H H 0 -2.419 1.626 15.445 +A4J H7 H7 H H 0 -4.975 3.326 17.741 +A4J H6 H6 H H 0 -3.546 3.188 18.443 +A4J H11 H11 H H 0 -2.553 0.506 18.023 +A4J H10 H10 H H 0 -3.596 -0.314 17.129 +A4J H14 H14 H H 0 -8.053 -2.404 23.171 +A4J H13 H13 H H 0 -8.644 -3.027 21.837 +A4J H1 H1 H H 0 -10.145 -1.710 23.511 +A4J H16 H16 H H 0 -8.799 0.129 20.529 +A4J H15 H15 H H 0 -7.803 0.780 21.580 +A4J H17 H17 H H 0 -9.635 0.652 24.235 +A4J H18 H18 H H 0 -11.084 -2.686 21.839 +A4J H19 H19 H H 0 -5.603 1.161 16.312 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +A4J N3 N[5](C[6a]C[6a]N[6a])(C[5]C[5]HH)2{2|C<3>,2|O<2>,3|H<1>} +A4J C4 C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,1|O<2>,2|H<1>} +A4J N2 N[6a](C[6a]C[6a]N[5])2{1|C<2>,1|C<3>,1|H<1>,4|C<4>} +A4J C7 C[6a](C[6a]N[6a]N[5])(C[6a]C[6a]C)(CN){1|C<3>,1|H<1>,2|C<4>} +A4J C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(N[5]C[5]2){1|C<3>,1|N<3>,3|C<4>,4|H<1>} +A4J C9 C[6a](C[6a]N[6a]N[5])(C[6a]C[6a]C)(H){1|C<2>,1|C<3>,2|C<4>} +A4J C13 C[5](C[5]C[5]HO)(C[5]N[5]HH)(OH)(H){1|C<3>,2|H<1>} +A4J C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CF3){1|N<2>,2|N<3>} +A4J C16 C(C[6a]C[6a]2)(N) +A4J C1 C(C[5]C[5]2O)(H)3 +A4J C2 C[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)(OH){1|C<3>,2|H<1>} +A4J C3 C[5](C[5]C[5]CO)(C[5]N[5]HH)(H)2{1|C<3>,2|H<1>} +A4J N1 N[5](C[6a]C[6a]N[6a])(C[5]C[5]HH)2{1|C<2>,1|C<4>,1|O<2>,2|C<3>,2|H<1>} +A4J C5 C[5](N[5]C[6a]C[5])(C[5]C[5]CO)(H)2{1|C<3>,1|N<2>,4|H<1>} +A4J C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(N[5]C[5]2){1|C<3>,1|N<3>,3|C<4>,4|H<1>} +A4J C11 C[5](N[5]C[6a]C[5])(C[5]C[5]HO)(H)2{1|C<3>,1|N<2>,1|O<2>,3|H<1>} +A4J C12 C[5](C[5]C[5]HO)(C[5]N[5]HH)(OH)(H){1|C<3>,2|H<1>} +A4J C14 C[5](N[5]C[6a]C[5])(C[5]C[5]HO)(H)2{1|C<3>,1|N<2>,1|O<2>,3|H<1>} +A4J O1 O(C[5]C[5]2H)(H) +A4J O2 O(C[5]C[5]2H)(H) +A4J C15 C(C[6a]C[6a]2)(F)3 +A4J F1 F(CC[6a]FF) +A4J F2 F(CC[6a]FF) +A4J F3 F(CC[6a]FF) +A4J N4 N(CC[6a]) +A4J O3 O(C[5]C[5]2C)(H) +A4J H9 H(C[5]C[5]N[5]H) +A4J H8 H(C[5]C[5]N[5]H) +A4J H12 H(C[6a]C[6a]2) +A4J H2 H(C[5]C[5]2O) +A4J H3 H(CC[5]HH) +A4J H5 H(CC[5]HH) +A4J H4 H(CC[5]HH) +A4J H7 H(C[5]C[5]2H) +A4J H6 H(C[5]C[5]2H) +A4J H11 H(C[5]C[5]N[5]H) +A4J H10 H(C[5]C[5]N[5]H) +A4J H14 H(C[5]C[5]N[5]H) +A4J H13 H(C[5]C[5]N[5]H) +A4J H1 H(C[5]C[5]2O) +A4J H16 H(C[5]C[5]N[5]H) +A4J H15 H(C[5]C[5]N[5]H) +A4J H17 H(OC[5]) +A4J H18 H(OC[5]) +A4J H19 H(OC[5]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -A4J C2 O3 SINGLE n 1.437 0.0121 1.437 0.0121 -A4J C1 C2 SINGLE n 1.515 0.0100 1.515 0.0100 -A4J C2 C5 SINGLE n 1.537 0.0197 1.537 0.0197 -A4J C2 C3 SINGLE n 1.534 0.0100 1.534 0.0100 -A4J N1 C5 SINGLE n 1.462 0.0100 1.462 0.0100 -A4J C4 C3 SINGLE n 1.513 0.0154 1.513 0.0154 -A4J C16 N4 TRIPLE n 1.149 0.0200 1.149 0.0200 -A4J C4 N1 SINGLE n 1.458 0.0100 1.458 0.0100 -A4J C6 N1 SINGLE n 1.344 0.0113 1.344 0.0113 -A4J C7 C16 SINGLE n 1.440 0.0102 1.440 0.0102 -A4J C15 F2 SINGLE n 1.329 0.0183 1.329 0.0183 -A4J C7 C6 SINGLE y 1.433 0.0100 1.433 0.0100 -A4J N2 C6 DOUBLE y 1.339 0.0118 1.339 0.0118 -A4J C7 C8 DOUBLE y 1.403 0.0100 1.403 0.0100 -A4J N2 C10 SINGLE y 1.351 0.0159 1.351 0.0159 -A4J C8 C15 SINGLE n 1.510 0.0121 1.510 0.0121 -A4J C9 C8 SINGLE y 1.393 0.0100 1.393 0.0100 -A4J C15 F1 SINGLE n 1.329 0.0183 1.329 0.0183 -A4J C15 F3 SINGLE n 1.329 0.0183 1.329 0.0183 -A4J C9 C10 DOUBLE y 1.393 0.0127 1.393 0.0127 -A4J N3 C10 SINGLE n 1.356 0.0100 1.356 0.0100 -A4J C12 O2 SINGLE n 1.415 0.0100 1.415 0.0100 -A4J N3 C14 SINGLE n 1.462 0.0100 1.462 0.0100 -A4J C13 C14 SINGLE n 1.525 0.0138 1.525 0.0138 -A4J N3 C11 SINGLE n 1.462 0.0100 1.462 0.0100 -A4J C13 C12 SINGLE n 1.529 0.0127 1.529 0.0127 -A4J C11 C12 SINGLE n 1.525 0.0138 1.525 0.0138 -A4J C13 O1 SINGLE n 1.415 0.0100 1.415 0.0100 -A4J C4 H9 SINGLE n 1.089 0.0100 0.978 0.0120 -A4J C4 H8 SINGLE n 1.089 0.0100 0.978 0.0120 -A4J C9 H12 SINGLE n 1.082 0.0130 0.943 0.0168 -A4J C13 H2 SINGLE n 1.089 0.0100 0.980 0.0100 -A4J C1 H3 SINGLE n 1.089 0.0100 0.971 0.0169 -A4J C1 H5 SINGLE n 1.089 0.0100 0.971 0.0169 -A4J C1 H4 SINGLE n 1.089 0.0100 0.971 0.0169 -A4J C3 H7 SINGLE n 1.089 0.0100 0.983 0.0154 -A4J C3 H6 SINGLE n 1.089 0.0100 0.983 0.0154 -A4J C5 H11 SINGLE n 1.089 0.0100 0.980 0.0135 -A4J C5 H10 SINGLE n 1.089 0.0100 0.980 0.0135 -A4J C11 H14 SINGLE n 1.089 0.0100 0.980 0.0135 -A4J C11 H13 SINGLE n 1.089 0.0100 0.980 0.0135 -A4J C12 H1 SINGLE n 1.089 0.0100 0.980 0.0100 -A4J C14 H16 SINGLE n 1.089 0.0100 0.980 0.0135 -A4J C14 H15 SINGLE n 1.089 0.0100 0.980 0.0135 -A4J O1 H17 SINGLE n 0.970 0.0120 0.849 0.0200 -A4J O2 H18 SINGLE n 0.970 0.0120 0.849 0.0200 -A4J O3 H19 SINGLE n 0.970 0.0120 0.849 0.0200 +A4J C2 O3 SINGLE n 1.435 0.0129 1.435 0.0129 +A4J C1 C2 SINGLE n 1.519 0.0100 1.519 0.0100 +A4J C2 C5 SINGLE n 1.537 0.0100 1.537 0.0100 +A4J C2 C3 SINGLE n 1.538 0.0133 1.538 0.0133 +A4J N1 C5 SINGLE n 1.465 0.0103 1.465 0.0103 +A4J C4 C3 SINGLE n 1.515 0.0135 1.515 0.0135 +A4J C16 N4 TRIPLE n 1.143 0.0104 1.143 0.0104 +A4J C4 N1 SINGLE n 1.464 0.0102 1.464 0.0102 +A4J C6 N1 SINGLE n 1.354 0.0100 1.354 0.0100 +A4J C7 C16 SINGLE n 1.434 0.0100 1.434 0.0100 +A4J C15 F2 SINGLE n 1.323 0.0200 1.323 0.0200 +A4J C7 C6 SINGLE y 1.421 0.0113 1.421 0.0113 +A4J N2 C6 DOUBLE y 1.339 0.0117 1.339 0.0117 +A4J C7 C8 DOUBLE y 1.405 0.0100 1.405 0.0100 +A4J N2 C10 SINGLE y 1.345 0.0131 1.345 0.0131 +A4J C8 C15 SINGLE n 1.497 0.0100 1.497 0.0100 +A4J C9 C8 SINGLE y 1.388 0.0144 1.388 0.0144 +A4J C15 F1 SINGLE n 1.323 0.0200 1.323 0.0200 +A4J C15 F3 SINGLE n 1.323 0.0200 1.323 0.0200 +A4J C9 C10 DOUBLE y 1.395 0.0151 1.395 0.0151 +A4J N3 C10 SINGLE n 1.358 0.0100 1.358 0.0100 +A4J C12 O2 SINGLE n 1.417 0.0100 1.417 0.0100 +A4J N3 C14 SINGLE n 1.465 0.0103 1.465 0.0103 +A4J C13 C14 SINGLE n 1.527 0.0108 1.527 0.0108 +A4J N3 C11 SINGLE n 1.465 0.0103 1.465 0.0103 +A4J C13 C12 SINGLE n 1.532 0.0100 1.532 0.0100 +A4J C11 C12 SINGLE n 1.527 0.0108 1.527 0.0108 +A4J C13 O1 SINGLE n 1.417 0.0100 1.417 0.0100 +A4J C4 H9 SINGLE n 1.092 0.0100 0.979 0.0143 +A4J C4 H8 SINGLE n 1.092 0.0100 0.979 0.0143 +A4J C9 H12 SINGLE n 1.085 0.0150 0.942 0.0153 +A4J C13 H2 SINGLE n 1.092 0.0100 0.988 0.0106 +A4J C1 H3 SINGLE n 1.092 0.0100 0.974 0.0132 +A4J C1 H5 SINGLE n 1.092 0.0100 0.974 0.0132 +A4J C1 H4 SINGLE n 1.092 0.0100 0.974 0.0132 +A4J C3 H7 SINGLE n 1.092 0.0100 0.983 0.0167 +A4J C3 H6 SINGLE n 1.092 0.0100 0.983 0.0167 +A4J C5 H11 SINGLE n 1.092 0.0100 0.982 0.0158 +A4J C5 H10 SINGLE n 1.092 0.0100 0.982 0.0158 +A4J C11 H14 SINGLE n 1.092 0.0100 0.976 0.0146 +A4J C11 H13 SINGLE n 1.092 0.0100 0.976 0.0146 +A4J C12 H1 SINGLE n 1.092 0.0100 0.988 0.0106 +A4J C14 H16 SINGLE n 1.092 0.0100 0.976 0.0146 +A4J C14 H15 SINGLE n 1.092 0.0100 0.976 0.0146 +A4J O1 H17 SINGLE n 0.972 0.0180 0.839 0.0200 +A4J O2 H18 SINGLE n 0.972 0.0180 0.839 0.0200 +A4J O3 H19 SINGLE n 0.972 0.0180 0.838 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -130,92 +181,93 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -A4J C10 N3 C14 123.481 1.98 -A4J C10 N3 C11 123.481 1.98 -A4J C14 N3 C11 113.037 1.50 -A4J C3 C4 N1 103.431 1.50 -A4J C3 C4 H9 111.145 1.50 -A4J C3 C4 H8 111.145 1.50 -A4J N1 C4 H9 111.072 1.50 -A4J N1 C4 H8 111.072 1.50 -A4J H9 C4 H8 109.052 1.50 -A4J C6 N2 C10 117.255 1.50 -A4J C16 C7 C6 119.894 2.59 -A4J C16 C7 C8 120.073 1.54 -A4J C6 C7 C8 120.032 1.50 -A4J N1 C6 C7 121.248 1.50 -A4J N1 C6 N2 117.794 1.50 -A4J C7 C6 N2 120.958 1.50 -A4J C8 C9 C10 119.664 1.50 -A4J C8 C9 H12 119.014 1.50 -A4J C10 C9 H12 121.323 1.50 -A4J C14 C13 C12 104.443 2.26 -A4J C14 C13 O1 109.741 2.71 -A4J C14 C13 H2 110.261 1.50 -A4J C12 C13 O1 112.851 3.00 -A4J C12 C13 H2 109.915 1.50 -A4J O1 C13 H2 110.027 1.50 -A4J C7 C8 C15 121.407 1.50 -A4J C7 C8 C9 118.547 1.50 -A4J C15 C8 C9 120.047 1.50 -A4J N4 C16 C7 177.968 1.50 -A4J C2 C1 H3 109.501 1.50 -A4J C2 C1 H5 109.501 1.50 -A4J C2 C1 H4 109.501 1.50 -A4J H3 C1 H5 109.473 1.50 -A4J H3 C1 H4 109.473 1.50 -A4J H5 C1 H4 109.473 1.50 -A4J O3 C2 C1 109.843 2.13 -A4J O3 C2 C5 111.535 1.50 -A4J O3 C2 C3 108.470 2.08 -A4J C1 C2 C5 113.745 2.48 -A4J C1 C2 C3 113.396 1.61 -A4J C5 C2 C3 104.443 2.26 -A4J C2 C3 C4 104.443 2.26 -A4J C2 C3 H7 110.448 1.50 -A4J C2 C3 H6 110.448 1.50 -A4J C4 C3 H7 110.805 1.50 -A4J C4 C3 H6 110.805 1.50 -A4J H7 C3 H6 108.877 1.50 -A4J C5 N1 C4 113.037 1.50 -A4J C5 N1 C6 123.481 1.98 -A4J C4 N1 C6 123.481 1.98 -A4J C2 C5 N1 102.354 1.84 -A4J C2 C5 H11 110.842 1.50 -A4J C2 C5 H10 110.842 1.50 -A4J N1 C5 H11 111.085 1.50 -A4J N1 C5 H10 111.085 1.50 -A4J H11 C5 H10 109.083 1.50 -A4J N2 C10 C9 123.544 1.50 -A4J N2 C10 N3 116.501 1.50 -A4J C9 C10 N3 119.955 1.50 -A4J N3 C11 C12 102.354 1.84 -A4J N3 C11 H14 111.085 1.50 -A4J N3 C11 H13 111.085 1.50 -A4J C12 C11 H14 110.826 1.50 -A4J C12 C11 H13 110.826 1.50 -A4J H14 C11 H13 109.083 1.50 -A4J O2 C12 C13 112.851 3.00 -A4J O2 C12 C11 109.741 2.71 -A4J O2 C12 H1 110.027 1.50 -A4J C13 C12 C11 104.443 2.26 -A4J C13 C12 H1 109.915 1.50 -A4J C11 C12 H1 110.261 1.50 -A4J N3 C14 C13 102.354 1.84 -A4J N3 C14 H16 111.085 1.50 -A4J N3 C14 H15 111.085 1.50 -A4J C13 C14 H16 110.826 1.50 -A4J C13 C14 H15 110.826 1.50 -A4J H16 C14 H15 109.083 1.50 -A4J C13 O1 H17 109.442 1.50 -A4J C12 O2 H18 109.442 1.50 -A4J F2 C15 C8 112.758 1.50 -A4J F2 C15 F1 105.974 1.50 -A4J F2 C15 F3 105.974 1.50 -A4J C8 C15 F1 112.758 1.50 -A4J C8 C15 F3 112.758 1.50 -A4J F1 C15 F3 105.974 1.50 -A4J C2 O3 H19 110.317 3.00 +A4J C10 N3 C14 123.820 3.00 +A4J C10 N3 C11 123.820 3.00 +A4J C14 N3 C11 112.360 1.50 +A4J C3 C4 N1 103.531 1.50 +A4J C3 C4 H9 111.122 1.50 +A4J C3 C4 H8 111.122 1.50 +A4J N1 C4 H9 110.921 1.50 +A4J N1 C4 H8 110.921 1.50 +A4J H9 C4 H8 108.858 1.50 +A4J C6 N2 C10 117.297 1.50 +A4J C16 C7 C6 120.717 1.50 +A4J C16 C7 C8 119.174 1.81 +A4J C6 C7 C8 120.109 2.35 +A4J N1 C6 C7 123.910 1.50 +A4J N1 C6 N2 115.351 1.50 +A4J C7 C6 N2 120.740 1.50 +A4J C8 C9 C10 119.813 1.50 +A4J C8 C9 H12 118.942 1.50 +A4J C10 C9 H12 121.245 1.50 +A4J C14 C13 C12 102.624 1.83 +A4J C14 C13 O1 109.741 3.00 +A4J C14 C13 H2 109.932 1.50 +A4J C12 C13 O1 112.851 3.00 +A4J C12 C13 H2 109.915 1.50 +A4J O1 C13 H2 110.032 1.50 +A4J C7 C8 C15 121.164 1.50 +A4J C7 C8 C9 118.260 1.50 +A4J C15 C8 C9 120.576 1.79 +A4J N4 C16 C7 180.000 3.00 +A4J C2 C1 H3 109.543 1.50 +A4J C2 C1 H5 109.543 1.50 +A4J C2 C1 H4 109.543 1.50 +A4J H3 C1 H5 109.433 1.50 +A4J H3 C1 H4 109.433 1.50 +A4J H5 C1 H4 109.433 1.50 +A4J O3 C2 C1 109.574 3.00 +A4J O3 C2 C5 108.558 3.00 +A4J O3 C2 C3 108.855 3.00 +A4J C1 C2 C5 111.248 1.50 +A4J C1 C2 C3 113.085 2.46 +A4J C5 C2 C3 104.595 3.00 +A4J C2 C3 C4 104.595 3.00 +A4J C2 C3 H7 110.514 1.50 +A4J C2 C3 H6 110.514 1.50 +A4J C4 C3 H7 110.780 1.50 +A4J C4 C3 H6 110.780 1.50 +A4J H7 C3 H6 108.849 1.50 +A4J C5 N1 C4 112.356 1.50 +A4J C5 N1 C6 123.815 3.00 +A4J C4 N1 C6 123.829 3.00 +A4J C2 C5 N1 102.532 3.00 +A4J C2 C5 H11 110.761 1.50 +A4J C2 C5 H10 110.761 1.50 +A4J N1 C5 H11 110.961 1.50 +A4J N1 C5 H10 110.961 1.50 +A4J H11 C5 H10 109.051 1.50 +A4J N2 C10 C9 123.782 1.50 +A4J N2 C10 N3 115.349 1.50 +A4J C9 C10 N3 120.869 1.50 +A4J N3 C11 C12 102.532 3.00 +A4J N3 C11 H14 110.961 1.50 +A4J N3 C11 H13 110.961 1.50 +A4J C12 C11 H14 110.742 1.50 +A4J C12 C11 H13 110.742 1.50 +A4J H14 C11 H13 109.058 1.50 +A4J O2 C12 C13 112.851 3.00 +A4J O2 C12 C11 109.741 3.00 +A4J O2 C12 H1 110.032 1.50 +A4J C13 C12 C11 102.624 1.83 +A4J C13 C12 H1 109.915 1.50 +A4J C11 C12 H1 109.932 1.50 +A4J N3 C14 C13 102.532 3.00 +A4J N3 C14 H16 110.961 1.50 +A4J N3 C14 H15 110.961 1.50 +A4J C13 C14 H16 110.742 1.50 +A4J C13 C14 H15 110.742 1.50 +A4J H16 C14 H15 109.058 1.50 +A4J C13 O1 H17 109.140 1.50 +A4J C12 O2 H18 109.140 1.50 +A4J F2 C15 C8 112.688 1.50 +A4J F2 C15 F1 105.767 3.00 +A4J F2 C15 F3 105.767 3.00 +A4J C8 C15 F1 112.688 1.50 +A4J C8 C15 F3 112.688 1.50 +A4J F1 C15 F3 105.767 3.00 +A4J C2 O3 H19 109.350 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -226,30 +278,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -A4J sp2_sp2_7 N2 C10 N3 C14 0.000 5.0 2 -A4J sp2_sp3_28 C10 N3 C11 C12 180.000 10.0 6 -A4J sp2_sp3_4 C10 N3 C14 C13 180.000 10.0 6 -A4J sp3_sp3_40 O3 C2 C3 C4 180.000 10.0 3 -A4J sp3_sp3_49 O3 C2 C5 N1 -60.000 10.0 3 -A4J sp3_sp3_55 C1 C2 O3 H19 180.000 10.0 3 -A4J sp2_sp3_7 C4 N1 C5 C2 0.000 10.0 6 -A4J sp3_sp3_20 N3 C11 C12 O2 60.000 10.0 3 -A4J sp3_sp3_67 C13 C12 O2 H18 180.000 10.0 3 -A4J sp3_sp3_28 C2 C3 C4 N1 60.000 10.0 3 -A4J sp2_sp3_13 C5 N1 C4 C3 0.000 10.0 6 -A4J const_19 C9 C10 N2 C6 0.000 10.0 2 -A4J const_sp2_sp2_2 N1 C6 N2 C10 180.000 5.0 2 -A4J const_sp2_sp2_6 N1 C6 C7 C16 0.000 5.0 2 -A4J const_10 C16 C7 C8 C15 0.000 10.0 2 -A4J other_tor_1 N4 C16 C7 C6 90.000 10.0 1 -A4J sp2_sp2_1 C7 C6 N1 C5 180.000 5.0 2 -A4J const_15 N2 C10 C9 C8 0.000 10.0 2 -A4J const_13 C15 C8 C9 C10 180.000 10.0 2 -A4J sp3_sp3_14 O2 C12 C13 O1 60.000 10.0 3 -A4J sp3_sp3_4 O1 C13 C14 N3 180.000 10.0 3 -A4J sp3_sp3_70 C14 C13 O1 H17 180.000 10.0 3 -A4J sp2_sp3_19 C7 C8 C15 F2 150.000 10.0 6 -A4J sp3_sp3_58 H3 C1 C2 O3 180.000 10.0 3 +A4J sp2_sp2_1 N2 C10 N3 C14 0.000 5.0 2 +A4J sp2_sp3_1 C10 N3 C11 C12 180.000 20.0 6 +A4J sp2_sp3_2 C10 N3 C14 C13 180.000 20.0 6 +A4J sp3_sp3_1 O3 C2 C3 C4 180.000 10.0 3 +A4J sp3_sp3_2 O3 C2 C5 N1 -60.000 10.0 3 +A4J sp3_sp3_3 C1 C2 O3 H19 180.000 10.0 3 +A4J sp2_sp3_3 C4 N1 C5 C2 0.000 20.0 6 +A4J sp3_sp3_4 N3 C11 C12 O2 60.000 10.0 3 +A4J sp3_sp3_5 C13 C12 O2 H18 180.000 10.0 3 +A4J sp3_sp3_6 C2 C3 C4 N1 60.000 10.0 3 +A4J sp2_sp3_4 C5 N1 C4 C3 0.000 20.0 6 +A4J const_0 C9 C10 N2 C6 0.000 0.0 1 +A4J const_1 N1 C6 N2 C10 180.000 0.0 1 +A4J const_2 N1 C6 C7 C16 0.000 0.0 1 +A4J const_3 C16 C7 C8 C15 0.000 0.0 1 +A4J sp2_sp2_2 C7 C6 N1 C5 180.000 5.0 2 +A4J const_4 N2 C10 C9 C8 0.000 0.0 1 +A4J const_5 C15 C8 C9 C10 180.000 0.0 1 +A4J sp3_sp3_7 O2 C12 C13 O1 60.000 10.0 3 +A4J sp3_sp3_8 O1 C13 C14 N3 180.000 10.0 3 +A4J sp3_sp3_9 C14 C13 O1 H17 180.000 10.0 3 +A4J sp2_sp3_5 C7 C8 C15 F2 150.000 20.0 6 +A4J sp3_sp3_10 H3 C1 C2 O3 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -258,53 +310,78 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -A4J chir_1 C13 O1 C12 C14 positive -A4J chir_2 C2 O3 C5 C3 positive -A4J chir_3 C12 O2 C13 C11 positive -A4J chir_4 C15 F2 F1 F3 both +A4J chir_1 C13 O1 C12 C14 positive +A4J chir_2 C2 O3 C5 C3 positive +A4J chir_3 C12 O2 C13 C11 positive +A4J chir_4 C15 F2 F1 F3 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -A4J plan-1 C10 0.020 -A4J plan-1 C15 0.020 -A4J plan-1 C16 0.020 -A4J plan-1 C6 0.020 -A4J plan-1 C7 0.020 -A4J plan-1 C8 0.020 -A4J plan-1 C9 0.020 -A4J plan-1 H12 0.020 -A4J plan-1 N1 0.020 -A4J plan-1 N2 0.020 -A4J plan-1 N3 0.020 -A4J plan-2 C10 0.020 -A4J plan-2 C11 0.020 -A4J plan-2 C14 0.020 -A4J plan-2 N3 0.020 -A4J plan-3 C4 0.020 -A4J plan-3 C5 0.020 -A4J plan-3 C6 0.020 -A4J plan-3 N1 0.020 +A4J plan-1 C10 0.020 +A4J plan-1 C15 0.020 +A4J plan-1 C16 0.020 +A4J plan-1 C6 0.020 +A4J plan-1 C7 0.020 +A4J plan-1 C8 0.020 +A4J plan-1 C9 0.020 +A4J plan-1 H12 0.020 +A4J plan-1 N1 0.020 +A4J plan-1 N2 0.020 +A4J plan-1 N3 0.020 +A4J plan-2 C10 0.020 +A4J plan-2 C11 0.020 +A4J plan-2 C14 0.020 +A4J plan-2 N3 0.020 +A4J plan-3 C4 0.020 +A4J plan-3 C5 0.020 +A4J plan-3 C6 0.020 +A4J plan-3 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +A4J ring-1 N3 NO +A4J ring-1 C13 NO +A4J ring-1 C11 NO +A4J ring-1 C12 NO +A4J ring-1 C14 NO +A4J ring-2 C4 NO +A4J ring-2 C2 NO +A4J ring-2 C3 NO +A4J ring-2 N1 NO +A4J ring-2 C5 NO +A4J ring-3 N2 YES +A4J ring-3 C7 YES +A4J ring-3 C6 YES +A4J ring-3 C9 YES +A4J ring-3 C8 YES +A4J ring-3 C10 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -A4J SMILES ACDLabs 12.01 N1(CC(C(O)C1)O)c2nc(c(c(c2)C(F)(F)F)C#N)N3CCC(C)(C3)O -A4J InChI InChI 1.03 InChI=1S/C16H19F3N4O3/c1-15(26)2-3-22(8-15)14-9(5-20)10(16(17,18)19)4-13(21-14)23-6-11(24)12(25)7-23/h4,11-12,24-26H,2-3,6-8H2,1H3/t11-,12-,15-/m0/s1 -A4J InChIKey InChI 1.03 FAXXYODRCHXHTQ-HUBLWGQQSA-N -A4J SMILES_CANONICAL CACTVS 3.385 C[C@]1(O)CCN(C1)c2nc(cc(c2C#N)C(F)(F)F)N3C[C@H](O)[C@@H](O)C3 -A4J SMILES CACTVS 3.385 C[C]1(O)CCN(C1)c2nc(cc(c2C#N)C(F)(F)F)N3C[CH](O)[CH](O)C3 -A4J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C[C@@]1(CCN(C1)c2c(c(cc(n2)N3C[C@@H]([C@H](C3)O)O)C(F)(F)F)C#N)O -A4J SMILES "OpenEye OEToolkits" 2.0.6 CC1(CCN(C1)c2c(c(cc(n2)N3CC(C(C3)O)O)C(F)(F)F)C#N)O +A4J SMILES ACDLabs 12.01 "N1(CC(C(O)C1)O)c2nc(c(c(c2)C(F)(F)F)C#N)N3CCC(C)(C3)O" +A4J InChI InChI 1.03 "InChI=1S/C16H19F3N4O3/c1-15(26)2-3-22(8-15)14-9(5-20)10(16(17,18)19)4-13(21-14)23-6-11(24)12(25)7-23/h4,11-12,24-26H,2-3,6-8H2,1H3/t11-,12-,15-/m0/s1" +A4J InChIKey InChI 1.03 FAXXYODRCHXHTQ-HUBLWGQQSA-N +A4J SMILES_CANONICAL CACTVS 3.385 "C[C@]1(O)CCN(C1)c2nc(cc(c2C#N)C(F)(F)F)N3C[C@H](O)[C@@H](O)C3" +A4J SMILES CACTVS 3.385 "C[C]1(O)CCN(C1)c2nc(cc(c2C#N)C(F)(F)F)N3C[CH](O)[CH](O)C3" +A4J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@]1(CCN(C1)c2c(c(cc(n2)N3C[C@@H]([C@H](C3)O)O)C(F)(F)F)C#N)O" +A4J SMILES "OpenEye OEToolkits" 2.0.6 "CC1(CCN(C1)c2c(c(cc(n2)N3CC(C(C3)O)O)C(F)(F)F)C#N)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -A4J acedrg 243 "dictionary generator" -A4J acedrg_database 11 "data source" -A4J rdkit 2017.03.2 "Chemoinformatics tool" -A4J refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +A4J acedrg 326 "dictionary generator" +A4J acedrg_database 12 "data source" +A4J rdkit 2023.03.3 "Chemoinformatics tool" +A4J servalcat 0.4.120 'optimization tool' diff --git a/a/A4K.cif b/a/A4K.cif index 6de056445..548365940 100644 --- a/a/A4K.cif +++ b/a/A4K.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,101 +7,147 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -A4K A4K "(~{E})-3-(trifluoromethyl)-5-[(1~{S})-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]pent-2-en-4-ynoic acid" NON-POLYMER 36 22 . -# +A4K A4K "(~{E})-3-(trifluoromethyl)-5-[(1~{S})-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]pent-2-en-4-ynoic acid" NON-POLYMER 37 22 . + data_comp_A4K -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -A4K C1 C C 0 2.748 23.062 36.723 -A4K C2 C C1 0 1.466 22.278 36.670 -A4K C4 C CSP 0 1.163 22.139 34.165 -A4K C5 C CSP 0 1.477 22.489 33.072 -A4K C6 C CT 0 -0.528 21.024 35.652 -A4K C8 C CR6 0 0.970 21.906 30.818 -A4K C9 C CR16 0 -0.225 22.322 30.334 -A4K C10 C CR6 0 -0.717 23.688 30.477 -A4K C11 C CH2 0 0.083 24.632 31.340 -A4K C12 C CT 0 1.598 24.344 31.373 -A4K C13 C CH3 0 1.483 20.516 30.549 -A4K C14 C CH3 0 2.199 24.732 30.015 -A4K C15 C CH3 0 2.243 25.255 32.428 -A4K O11 O O 0 3.295 23.397 35.673 -A4K O12 O OC -1 3.196 23.335 37.836 -A4K C3 C C 0 0.729 21.829 35.504 -A4K F20 F F 0 -0.501 20.239 36.720 -A4K F21 F F 0 -0.746 20.234 34.610 -A4K F22 F F 0 -1.597 21.797 35.774 -A4K C7 C CT 0 1.850 22.816 31.678 -A4K O7 O OH1 0 3.197 22.498 31.477 -A4K O10 O O 0 -1.742 24.071 29.922 -A4K H1 H H 0 1.102 22.062 37.514 -A4K H2 H H 0 -0.770 21.701 29.881 -A4K H3 H H 0 -0.269 24.588 32.256 -A4K H4 H H 0 -0.058 25.548 31.015 -A4K H5 H H 0 1.842 20.137 31.366 -A4K H6 H H 0 2.182 20.553 29.879 -A4K H7 H H 0 0.760 19.956 30.228 -A4K H8 H H 0 1.918 25.631 29.782 -A4K H9 H H 0 1.899 24.116 29.328 -A4K H10 H H 0 3.168 24.706 30.068 -A4K H11 H H 0 1.741 25.209 33.258 -A4K H12 H H 0 2.241 26.172 32.108 -A4K H13 H H 0 3.158 24.976 32.590 -A4K H15 H H 0 3.689 22.766 32.116 +A4K C1 C1 C C 0 2.575 23.132 36.722 +A4K C2 C2 C C1 0 1.330 22.313 36.629 +A4K C4 C3 C CSP 0 1.077 22.158 34.156 +A4K C5 C4 C CSP 0 1.450 22.419 33.047 +A4K C6 C5 C CT 0 -0.621 21.042 35.643 +A4K C8 C6 C CR6 0 1.128 21.812 30.796 +A4K C9 C7 C CR16 0 -0.088 22.219 30.226 +A4K C10 C8 C CR6 0 -0.615 23.575 30.342 +A4K C11 C9 C CH2 0 0.138 24.564 31.202 +A4K C12 C10 C CT 0 1.665 24.321 31.341 +A4K C13 C11 C CH3 0 1.617 20.402 30.556 +A4K C14 C12 C CH3 0 2.379 24.712 30.028 +A4K C15 C13 C CH3 0 2.214 25.266 32.433 +A4K O11 O1 O O 0 3.184 23.538 35.743 +A4K O12 O2 O OH1 0 3.015 23.417 37.929 +A4K C3 C14 C C 0 0.642 21.866 35.489 +A4K F20 F1 F F 0 -0.401 19.912 36.322 +A4K F21 F2 F F 0 -1.186 20.672 34.488 +A4K F22 F3 F F 0 -1.567 21.700 36.320 +A4K C7 C15 C CT 0 1.924 22.771 31.690 +A4K O7 O3 O OH1 0 3.290 22.464 31.648 +A4K O10 O4 O O 0 -1.653 23.909 29.781 +A4K H1 H1 H H 0 0.951 22.059 37.456 +A4K H2 H2 H H 0 -0.598 21.592 29.746 +A4K H3 H3 H H 0 -0.264 24.544 32.097 +A4K H4 H4 H H 0 -0.013 25.463 30.838 +A4K H5 H5 H H 0 2.557 20.412 30.330 +A4K H6 H6 H H 0 1.130 20.001 29.822 +A4K H7 H7 H H 0 1.484 19.873 31.354 +A4K H8 H8 H H 0 2.177 25.634 29.783 +A4K H9 H9 H H 0 2.079 24.127 29.311 +A4K H10 H10 H H 0 3.344 24.617 30.120 +A4K H11 H11 H H 0 3.160 25.087 32.579 +A4K H12 H12 H H 0 1.742 25.132 33.273 +A4K H13 H13 H H 0 2.110 26.199 32.170 +A4K H14 H14 H H 0 2.543 23.104 38.607 +A4K H15 H15 H H 0 3.717 22.784 32.306 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +A4K C1 C(CCH)(OH)(O) +A4K C2 C(CCC)(COO)(H) +A4K C4 C(CC[6])(CCC) +A4K C5 C(C[6]C[6]2O)(CC) +A4K C6 C(CCC)(F)3 +A4K C8 C[6](C[6]C[6]CO)(C[6]C[6]H)(CH3){1|O<1>,3|C<4>} +A4K C9 C[6](C[6]C[6]C)(C[6]C[6]O)(H){1|C<2>,1|C<4>,1|O<2>,2|H<1>} +A4K C10 C[6](C[6]C[6]HH)(C[6]C[6]H)(O){4|C<4>} +A4K C11 C[6](C[6]C[6]CC)(C[6]C[6]O)(H)2{1|C<2>,1|C<3>,1|H<1>,1|O<2>} +A4K C12 C[6](C[6]C[6]CO)(C[6]C[6]HH)(CH3)2{1|C<3>,1|C<4>,1|O<1>} +A4K C13 C(C[6]C[6]2)(H)3 +A4K C14 C(C[6]C[6]2C)(H)3 +A4K C15 C(C[6]C[6]2C)(H)3 +A4K O11 O(CCO) +A4K O12 O(CCO)(H) +A4K C3 C(CF3)(CCH)(CC) +A4K F20 F(CCFF) +A4K F21 F(CCFF) +A4K F22 F(CCFF) +A4K C7 C[6](C[6]C[6]CC)(C[6]C[6]C)(CC)(OH){1|C<3>,3|H<1>} +A4K O7 O(C[6]C[6]2C)(H) +A4K O10 O(C[6]C[6]2) +A4K H1 H(CCC) +A4K H2 H(C[6]C[6]2) +A4K H3 H(C[6]C[6]2H) +A4K H4 H(C[6]C[6]2H) +A4K H5 H(CC[6]HH) +A4K H6 H(CC[6]HH) +A4K H7 H(CC[6]HH) +A4K H8 H(CC[6]HH) +A4K H9 H(CC[6]HH) +A4K H10 H(CC[6]HH) +A4K H11 H(CC[6]HH) +A4K H12 H(CC[6]HH) +A4K H13 H(CC[6]HH) +A4K H14 H(OC) +A4K H15 H(OC[6]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -A4K C10 O10 DOUBLE n 1.227 0.0100 1.227 0.0100 -A4K C12 C14 SINGLE n 1.532 0.0100 1.532 0.0100 -A4K C9 C10 SINGLE n 1.456 0.0100 1.456 0.0100 -A4K C8 C9 DOUBLE n 1.341 0.0181 1.341 0.0181 -A4K C10 C11 SINGLE n 1.506 0.0108 1.506 0.0108 -A4K C8 C13 SINGLE n 1.504 0.0100 1.504 0.0100 -A4K C8 C7 SINGLE n 1.511 0.0178 1.511 0.0178 -A4K C11 C12 SINGLE n 1.539 0.0104 1.539 0.0104 -A4K C12 C7 SINGLE n 1.542 0.0186 1.542 0.0186 -A4K C12 C15 SINGLE n 1.532 0.0100 1.532 0.0100 -A4K C7 O7 SINGLE n 1.396 0.0100 1.396 0.0100 -A4K C5 C7 SINGLE n 1.478 0.0100 1.478 0.0100 -A4K C4 C5 TRIPLE n 1.188 0.0200 1.188 0.0200 -A4K C4 C3 SINGLE n 1.439 0.0100 1.439 0.0100 -A4K C6 F21 SINGLE n 1.324 0.0172 1.324 0.0172 -A4K C1 O11 DOUBLE n 1.230 0.0200 1.230 0.0200 -A4K C6 C3 SINGLE n 1.494 0.0137 1.494 0.0137 -A4K C2 C3 DOUBLE n 1.432 0.0200 1.432 0.0200 -A4K C6 F22 SINGLE n 1.324 0.0172 1.324 0.0172 -A4K C6 F20 SINGLE n 1.324 0.0172 1.324 0.0172 -A4K C1 C2 SINGLE n 1.498 0.0136 1.498 0.0136 -A4K C1 O12 SINGLE n 1.230 0.0200 1.230 0.0200 -A4K C2 H1 SINGLE n 1.082 0.0130 0.943 0.0200 -A4K C9 H2 SINGLE n 1.082 0.0130 0.942 0.0101 -A4K C11 H3 SINGLE n 1.089 0.0100 0.982 0.0108 -A4K C11 H4 SINGLE n 1.089 0.0100 0.982 0.0108 -A4K C13 H5 SINGLE n 1.089 0.0100 0.969 0.0158 -A4K C13 H6 SINGLE n 1.089 0.0100 0.969 0.0158 -A4K C13 H7 SINGLE n 1.089 0.0100 0.969 0.0158 -A4K C14 H8 SINGLE n 1.089 0.0100 0.971 0.0171 -A4K C14 H9 SINGLE n 1.089 0.0100 0.971 0.0171 -A4K C14 H10 SINGLE n 1.089 0.0100 0.971 0.0171 -A4K C15 H11 SINGLE n 1.089 0.0100 0.971 0.0171 -A4K C15 H12 SINGLE n 1.089 0.0100 0.971 0.0171 -A4K C15 H13 SINGLE n 1.089 0.0100 0.971 0.0171 -A4K O7 H15 SINGLE n 0.970 0.0120 0.848 0.0200 +A4K C10 O10 DOUBLE n 1.226 0.0100 1.226 0.0100 +A4K C12 C14 SINGLE n 1.532 0.0100 1.532 0.0100 +A4K C9 C10 SINGLE n 1.456 0.0100 1.456 0.0100 +A4K C8 C9 DOUBLE n 1.376 0.0200 1.376 0.0200 +A4K C10 C11 SINGLE n 1.506 0.0104 1.506 0.0104 +A4K C8 C13 SINGLE n 1.505 0.0100 1.505 0.0100 +A4K C8 C7 SINGLE n 1.522 0.0100 1.522 0.0100 +A4K C11 C12 SINGLE n 1.538 0.0105 1.538 0.0105 +A4K C12 C7 SINGLE n 1.543 0.0190 1.543 0.0190 +A4K C12 C15 SINGLE n 1.532 0.0100 1.532 0.0100 +A4K C7 O7 SINGLE n 1.394 0.0117 1.394 0.0117 +A4K C5 C7 SINGLE n 1.476 0.0104 1.476 0.0104 +A4K C4 C5 TRIPLE n 1.199 0.0100 1.199 0.0100 +A4K C4 C3 SINGLE n 1.431 0.0104 1.431 0.0104 +A4K C6 F21 SINGLE n 1.337 0.0161 1.337 0.0161 +A4K C1 O11 DOUBLE n 1.222 0.0149 1.222 0.0149 +A4K C6 C3 SINGLE n 1.509 0.0157 1.509 0.0157 +A4K C2 C3 DOUBLE n 1.390 0.0191 1.390 0.0191 +A4K C6 F22 SINGLE n 1.337 0.0161 1.337 0.0161 +A4K C6 F20 SINGLE n 1.337 0.0161 1.337 0.0161 +A4K C1 C2 SINGLE n 1.482 0.0139 1.482 0.0139 +A4K C1 O12 SINGLE n 1.305 0.0165 1.305 0.0165 +A4K C2 H1 SINGLE n 1.085 0.0150 0.943 0.0200 +A4K C9 H2 SINGLE n 1.085 0.0150 0.939 0.0103 +A4K C11 H3 SINGLE n 1.092 0.0100 0.980 0.0140 +A4K C11 H4 SINGLE n 1.092 0.0100 0.980 0.0140 +A4K C13 H5 SINGLE n 1.092 0.0100 0.967 0.0130 +A4K C13 H6 SINGLE n 1.092 0.0100 0.967 0.0130 +A4K C13 H7 SINGLE n 1.092 0.0100 0.967 0.0130 +A4K C14 H8 SINGLE n 1.092 0.0100 0.972 0.0162 +A4K C14 H9 SINGLE n 1.092 0.0100 0.972 0.0162 +A4K C14 H10 SINGLE n 1.092 0.0100 0.972 0.0162 +A4K C15 H11 SINGLE n 1.092 0.0100 0.972 0.0162 +A4K C15 H12 SINGLE n 1.092 0.0100 0.972 0.0162 +A4K C15 H13 SINGLE n 1.092 0.0100 0.972 0.0162 +A4K O12 H14 SINGLE n 0.966 0.0059 0.882 0.0200 +A4K O7 H15 SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -110,69 +155,71 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -A4K O11 C1 C2 118.064 1.74 -A4K O11 C1 O12 123.870 1.50 -A4K C2 C1 O12 118.060 1.74 -A4K C3 C2 C1 124.903 3.00 -A4K C3 C2 H1 117.790 1.50 -A4K C1 C2 H1 117.306 1.95 -A4K C5 C4 C3 180.000 3.00 -A4K C7 C5 C4 176.950 1.93 -A4K F21 C6 C3 111.977 1.56 -A4K F21 C6 F22 106.908 1.50 -A4K F21 C6 F20 106.908 1.50 -A4K C3 C6 F22 111.977 1.56 -A4K C3 C6 F20 111.977 1.56 -A4K F22 C6 F20 106.908 1.50 -A4K C9 C8 C13 122.244 2.06 -A4K C9 C8 C7 121.322 3.00 -A4K C13 C8 C7 116.434 2.44 -A4K C10 C9 C8 123.100 1.50 -A4K C10 C9 H2 118.177 1.50 -A4K C8 C9 H2 118.723 1.50 -A4K O10 C10 C9 122.071 1.50 -A4K O10 C10 C11 120.392 1.50 -A4K C9 C10 C11 117.537 1.50 -A4K C10 C11 C12 114.401 1.50 -A4K C10 C11 H3 108.744 1.50 -A4K C10 C11 H4 108.744 1.50 -A4K C12 C11 H3 108.798 1.50 -A4K C12 C11 H4 108.798 1.50 -A4K H3 C11 H4 107.695 1.50 -A4K C14 C12 C11 109.937 1.50 -A4K C14 C12 C7 111.163 2.25 -A4K C14 C12 C15 109.315 1.50 -A4K C11 C12 C7 111.124 1.57 -A4K C11 C12 C15 109.937 1.50 -A4K C7 C12 C15 111.163 2.25 -A4K C8 C13 H5 109.465 1.50 -A4K C8 C13 H6 109.465 1.50 -A4K C8 C13 H7 109.465 1.50 -A4K H5 C13 H6 109.339 1.50 -A4K H5 C13 H7 109.339 1.50 -A4K H6 C13 H7 109.339 1.50 -A4K C12 C14 H8 109.476 1.50 -A4K C12 C14 H9 109.476 1.50 -A4K C12 C14 H10 109.476 1.50 -A4K H8 C14 H9 109.363 1.50 -A4K H8 C14 H10 109.363 1.50 -A4K H9 C14 H10 109.363 1.50 -A4K C12 C15 H11 109.476 1.50 -A4K C12 C15 H12 109.476 1.50 -A4K C12 C15 H13 109.476 1.50 -A4K H11 C15 H12 109.363 1.50 -A4K H11 C15 H13 109.363 1.50 -A4K H12 C15 H13 109.363 1.50 -A4K C4 C3 C6 119.582 3.00 -A4K C4 C3 C2 119.849 2.85 -A4K C6 C3 C2 120.570 3.00 -A4K C8 C7 C12 112.021 2.38 -A4K C8 C7 O7 109.527 2.40 -A4K C8 C7 C5 108.942 2.57 -A4K C12 C7 O7 109.247 2.43 -A4K C12 C7 C5 109.549 1.94 -A4K O7 C7 C5 109.070 2.23 -A4K C7 O7 H15 109.130 3.00 +A4K O11 C1 C2 124.106 3.00 +A4K O11 C1 O12 122.649 2.18 +A4K C2 C1 O12 113.245 3.00 +A4K C3 C2 C1 127.039 3.00 +A4K C3 C2 H1 116.200 1.50 +A4K C1 C2 H1 116.761 2.16 +A4K C5 C4 C3 180.000 3.00 +A4K C7 C5 C4 180.000 3.00 +A4K F21 C6 C3 112.228 3.00 +A4K F21 C6 F22 105.993 1.60 +A4K F21 C6 F20 105.993 1.60 +A4K C3 C6 F22 112.228 3.00 +A4K C3 C6 F20 112.228 3.00 +A4K F22 C6 F20 105.993 1.60 +A4K C9 C8 C13 121.062 3.00 +A4K C9 C8 C7 122.006 3.00 +A4K C13 C8 C7 116.932 3.00 +A4K C10 C9 C8 123.103 1.50 +A4K C10 C9 H2 118.251 1.50 +A4K C8 C9 H2 118.646 1.50 +A4K O10 C10 C9 121.901 1.50 +A4K O10 C10 C11 120.743 1.50 +A4K C9 C10 C11 117.356 1.50 +A4K C10 C11 C12 114.480 1.50 +A4K C10 C11 H3 108.727 1.50 +A4K C10 C11 H4 108.727 1.50 +A4K C12 C11 H3 108.815 1.50 +A4K C12 C11 H4 108.815 1.50 +A4K H3 C11 H4 107.690 1.50 +A4K C14 C12 C11 109.908 1.50 +A4K C14 C12 C7 111.156 3.00 +A4K C14 C12 C15 107.476 1.50 +A4K C11 C12 C7 111.120 2.93 +A4K C11 C12 C15 109.908 1.50 +A4K C7 C12 C15 111.156 3.00 +A4K C8 C13 H5 109.472 1.50 +A4K C8 C13 H6 109.472 1.50 +A4K C8 C13 H7 109.472 1.50 +A4K H5 C13 H6 109.274 3.00 +A4K H5 C13 H7 109.274 3.00 +A4K H6 C13 H7 109.274 3.00 +A4K C12 C14 H8 109.818 2.50 +A4K C12 C14 H9 109.818 2.50 +A4K C12 C14 H10 109.818 2.50 +A4K H8 C14 H9 109.341 1.90 +A4K H8 C14 H10 109.341 1.90 +A4K H9 C14 H10 109.341 1.90 +A4K C12 C15 H11 109.818 2.50 +A4K C12 C15 H12 109.818 2.50 +A4K C12 C15 H13 109.818 2.50 +A4K H11 C15 H12 109.341 1.90 +A4K H11 C15 H13 109.341 1.90 +A4K H12 C15 H13 109.341 1.90 +A4K C1 O12 H14 110.557 3.00 +A4K C4 C3 C6 117.665 1.50 +A4K C4 C3 C2 121.780 3.00 +A4K C6 C3 C2 120.555 1.94 +A4K C8 C7 C12 112.013 3.00 +A4K C8 C7 O7 109.432 3.00 +A4K C8 C7 C5 109.351 3.00 +A4K C12 C7 O7 109.292 3.00 +A4K C12 C7 C5 109.580 3.00 +A4K O7 C7 C5 108.956 3.00 +A4K C7 O7 H15 107.837 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -183,21 +230,21 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -A4K sp2_sp2_13 O11 C1 C2 C3 180.000 5.0 2 -A4K sp3_sp3_39 C5 C7 O7 H15 -60.000 10.0 3 -A4K sp2_sp2_10 C1 C2 C3 C4 0.000 5.0 2 -A4K other_tor_2 C5 C4 C3 C6 90.000 10.0 1 -A4K other_tor_1 C3 C4 C5 C7 180.000 10.0 1 -A4K sp2_sp3_19 C4 C3 C6 F21 0.000 10.0 6 -A4K sp2_sp3_7 C9 C8 C13 H5 150.000 10.0 6 -A4K sp2_sp3_17 C13 C8 C7 O7 -60.000 10.0 6 -A4K sp2_sp2_3 C13 C8 C9 C10 180.000 5.0 2 -A4K sp2_sp2_7 O10 C10 C9 C8 180.000 5.0 2 -A4K sp2_sp3_4 O10 C10 C11 C12 180.000 10.0 6 -A4K sp3_sp3_2 C10 C11 C12 C14 60.000 10.0 3 -A4K sp3_sp3_25 C15 C12 C14 H8 -60.000 10.0 3 -A4K sp3_sp3_34 C14 C12 C15 H11 -60.000 10.0 3 -A4K sp3_sp3_17 C14 C12 C7 O7 -60.000 10.0 3 +A4K sp2_sp2_1 O11 C1 C2 C3 0.000 5.0 2 +A4K sp2_sp2_2 O11 C1 O12 H14 180.000 5.0 2 +A4K sp3_sp3_1 C5 C7 O7 H15 -60.000 10.0 3 +A4K sp2_sp2_3 C1 C2 C3 C4 0.000 5.0 2 +A4K sp2_sp3_1 C4 C3 C6 F21 0.000 20.0 6 +A4K sp2_sp3_2 C9 C8 C13 H5 150.000 20.0 6 +A4K sp2_sp3_3 C13 C8 C7 O7 -60.000 20.0 6 +A4K sp2_sp2_4 C13 C8 C9 C10 180.000 5.0 1 +A4K sp2_sp2_5 O10 C10 C9 C8 180.000 5.0 1 +A4K sp2_sp3_4 O10 C10 C11 C12 180.000 20.0 6 +A4K sp3_sp3_2 C10 C11 C12 C14 60.000 10.0 3 +A4K sp3_sp3_3 C15 C12 C14 H8 -60.000 10.0 3 +A4K sp3_sp3_4 C14 C12 C15 H11 -60.000 10.0 3 +A4K sp3_sp3_5 C14 C12 C7 O7 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -206,56 +253,71 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -A4K chir_1 C6 F21 F22 F20 both -A4K chir_2 C12 C7 C11 C14 both -A4K chir_3 C7 O7 C5 C8 positive +A4K chir_1 C7 O7 C5 C8 positive +A4K chir_2 C6 F21 F22 F20 both +A4K chir_3 C12 C7 C11 C14 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -A4K plan-1 C1 0.020 -A4K plan-1 C2 0.020 -A4K plan-1 O11 0.020 -A4K plan-1 O12 0.020 -A4K plan-2 C1 0.020 -A4K plan-2 C2 0.020 -A4K plan-2 C3 0.020 -A4K plan-2 H1 0.020 -A4K plan-3 C13 0.020 -A4K plan-3 C7 0.020 -A4K plan-3 C8 0.020 -A4K plan-3 C9 0.020 -A4K plan-4 C10 0.020 -A4K plan-4 C8 0.020 -A4K plan-4 C9 0.020 -A4K plan-4 H2 0.020 -A4K plan-5 C10 0.020 -A4K plan-5 C11 0.020 -A4K plan-5 C9 0.020 -A4K plan-5 O10 0.020 -A4K plan-6 C2 0.020 -A4K plan-6 C3 0.020 -A4K plan-6 C4 0.020 -A4K plan-6 C6 0.020 +A4K plan-1 C1 0.020 +A4K plan-1 C2 0.020 +A4K plan-1 O11 0.020 +A4K plan-1 O12 0.020 +A4K plan-2 C1 0.020 +A4K plan-2 C2 0.020 +A4K plan-2 C3 0.020 +A4K plan-2 H1 0.020 +A4K plan-3 C13 0.020 +A4K plan-3 C7 0.020 +A4K plan-3 C8 0.020 +A4K plan-3 C9 0.020 +A4K plan-4 C10 0.020 +A4K plan-4 C8 0.020 +A4K plan-4 C9 0.020 +A4K plan-4 H2 0.020 +A4K plan-5 C10 0.020 +A4K plan-5 C11 0.020 +A4K plan-5 C9 0.020 +A4K plan-5 O10 0.020 +A4K plan-6 C2 0.020 +A4K plan-6 C3 0.020 +A4K plan-6 C4 0.020 +A4K plan-6 C6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +A4K ring-1 C8 NO +A4K ring-1 C9 NO +A4K ring-1 C10 NO +A4K ring-1 C11 NO +A4K ring-1 C12 NO +A4K ring-1 C7 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -A4K InChI InChI 1.03 InChI=1S/C15H15F3O4/c1-9-6-11(19)8-13(2,3)14(9,22)5-4-10(7-12(20)21)15(16,17)18/h6-7,22H,8H2,1-3H3,(H,20,21)/b10-7+/t14-/m1/s1 -A4K InChIKey InChI 1.03 CQNKVZZCXKPIPC-DNGMOHDESA-N -A4K SMILES_CANONICAL CACTVS 3.385 CC1=CC(=O)CC(C)(C)[C@@]1(O)C#C\C(=C/C(O)=O)C(F)(F)F -A4K SMILES CACTVS 3.385 CC1=CC(=O)CC(C)(C)[C]1(O)C#CC(=CC(O)=O)C(F)(F)F -A4K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC1=CC(=O)CC([C@]1(C#C/C(=C\C(=O)O)/C(F)(F)F)O)(C)C -A4K SMILES "OpenEye OEToolkits" 2.0.6 CC1=CC(=O)CC(C1(C#CC(=CC(=O)O)C(F)(F)F)O)(C)C +A4K InChI InChI 1.03 "InChI=1S/C15H15F3O4/c1-9-6-11(19)8-13(2,3)14(9,22)5-4-10(7-12(20)21)15(16,17)18/h6-7,22H,8H2,1-3H3,(H,20,21)/b10-7+/t14-/m1/s1" +A4K InChIKey InChI 1.03 CQNKVZZCXKPIPC-DNGMOHDESA-N +A4K SMILES_CANONICAL CACTVS 3.385 "CC1=CC(=O)CC(C)(C)[C@@]1(O)C#C\C(=C/C(O)=O)C(F)(F)F" +A4K SMILES CACTVS 3.385 "CC1=CC(=O)CC(C)(C)[C]1(O)C#CC(=CC(O)=O)C(F)(F)F" +A4K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=CC(=O)CC([C@]1(C#C/C(=C\C(=O)O)/C(F)(F)F)O)(C)C" +A4K SMILES "OpenEye OEToolkits" 2.0.6 "CC1=CC(=O)CC(C1(C#CC(=CC(=O)O)C(F)(F)F)O)(C)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -A4K acedrg 243 "dictionary generator" -A4K acedrg_database 11 "data source" -A4K rdkit 2017.03.2 "Chemoinformatics tool" -A4K refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +A4K acedrg 326 "dictionary generator" +A4K acedrg_database 12 "data source" +A4K rdkit 2023.03.3 "Chemoinformatics tool" +A4K servalcat 0.4.120 'optimization tool' diff --git a/a/A54.cif b/a/A54.cif index a5efc0eb9..3a85e6976 100644 --- a/a/A54.cif +++ b/a/A54.cif @@ -7,100 +7,141 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -A54 A54 2-[(1R)-3-amino-1-phenyl-propoxy]-4-chloro-benzonitrile NON-POLYMER 35 20 . +A54 A54 "2-[(1R)-3-amino-1-phenyl-propoxy]-4-chloro-benzonitrile" NON-POLYMER 35 20 . data_comp_A54 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -A54 C1 C CR16 0 19.173 -69.700 -20.725 -A54 C2 C CR16 0 18.597 -68.603 -21.332 -A54 C3 C CR16 0 17.463 -68.753 -22.120 -A54 C4 C CR6 0 16.899 -70.012 -22.308 -A54 C5 C CR16 0 17.487 -71.111 -21.689 -A54 C6 C CR16 0 18.621 -70.951 -20.902 -A54 C7 C CH1 0 15.663 -70.182 -23.163 -A54 C8 C CH2 0 14.403 -69.671 -22.462 -A54 C9 C CH2 0 13.976 -70.542 -21.294 -A54 N10 N NT2 0 12.636 -70.218 -20.794 -A54 O11 O O2 0 15.748 -69.443 -24.406 -A54 C12 C CR6 0 16.662 -69.781 -25.384 -A54 C13 C CR16 0 17.410 -70.957 -25.431 -A54 C14 C CR6 0 18.292 -71.173 -26.476 -A54 C15 C CR16 0 18.452 -70.254 -27.490 -A54 C16 C CR16 0 17.711 -69.084 -27.461 -A54 C17 C CR6 0 16.815 -68.834 -26.421 -A54 C18 C CSP 0 16.054 -67.612 -26.408 -A54 N19 N NSP 0 15.407 -66.662 -26.369 -A54 CL2 CL CL 0 19.218 -72.645 -26.505 -A54 H1 H H 0 19.943 -69.594 -20.190 -A54 H2 H H 0 18.975 -67.746 -21.211 -A54 H3 H H 0 17.075 -67.998 -22.532 -A54 H5 H H 0 17.116 -71.971 -21.806 -A54 H6 H H 0 19.015 -71.702 -20.488 -A54 H7 H H 0 15.529 -71.144 -23.358 -A54 H81C H H 0 13.669 -69.632 -23.118 -A54 H82C H H 0 14.569 -68.756 -22.137 -A54 H91C H H 0 14.618 -70.436 -20.562 -A54 H92C H H 0 13.990 -71.481 -21.571 -A54 H101 H H 0 12.415 -70.749 -20.117 -A54 H102 H H 0 12.026 -70.332 -21.429 -A54 H13 H H 0 17.324 -71.600 -24.754 -A54 H15 H H 0 19.058 -70.420 -28.196 -A54 H16 H H 0 17.814 -68.451 -28.149 +A54 C1 C1 C CR16 0 19.053 -69.722 -20.473 +A54 C2 C2 C CR16 0 18.584 -68.634 -21.168 +A54 C3 C3 C CR16 0 17.521 -68.771 -22.047 +A54 C4 C4 C CR6 0 16.911 -70.006 -22.230 +A54 C5 C5 C CR16 0 17.399 -71.098 -21.523 +A54 C6 C6 C CR16 0 18.464 -70.950 -20.649 +A54 C7 C7 C CH1 0 15.741 -70.193 -23.193 +A54 C8 C8 C CH2 0 14.411 -69.716 -22.589 +A54 C9 C9 C CH2 0 13.709 -70.733 -21.697 +A54 N10 N10 N N32 0 12.594 -70.184 -20.914 +A54 O11 O11 O O 0 15.903 -69.424 -24.413 +A54 C12 C12 C CR6 0 16.768 -69.823 -25.416 +A54 C13 C13 C CR16 0 17.597 -70.939 -25.526 +A54 C14 C14 C CR6 0 18.377 -71.106 -26.650 +A54 C15 C15 C CR16 0 18.371 -70.198 -27.682 +A54 C16 C16 C CR16 0 17.553 -69.081 -27.587 +A54 C17 C17 C CR6 0 16.751 -68.887 -26.458 +A54 C18 C18 C CSP 0 15.904 -67.736 -26.354 +A54 N19 N19 N NSP 0 15.231 -66.816 -26.271 +A54 CL2 CL2 CL CL 0 19.399 -72.509 -26.760 +A54 H1 H1 H H 0 19.778 -69.625 -19.876 +A54 H2 H2 H H 0 18.988 -67.789 -21.048 +A54 H3 H3 H H 0 17.204 -68.017 -22.518 +A54 H5 H5 H H 0 17.001 -71.946 -21.637 +A54 H6 H6 H H 0 18.786 -71.698 -20.171 +A54 H7 H7 H H 0 15.660 -71.161 -23.432 +A54 H81C H81C H H 0 13.802 -69.476 -23.320 +A54 H82C H82C H H 0 14.574 -68.904 -22.065 +A54 H91C H91C H H 0 14.357 -71.118 -21.064 +A54 H92C H92C H H 0 13.364 -71.466 -22.254 +A54 H101 H101 H H 0 12.184 -70.844 -20.497 +A54 H102 H102 H H 0 12.904 -69.636 -20.296 +A54 H13 H13 H H 0 17.624 -71.577 -24.840 +A54 H15 H15 H H 0 18.913 -70.332 -28.442 +A54 H16 H16 H H 0 17.537 -68.449 -28.286 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +A54 C1 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +A54 C2 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +A54 C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +A54 C4 C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>} +A54 C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +A54 C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +A54 C7 C(C[6a]C[6a]2)(OC[6a])(CCHH)(H) +A54 C8 C(CC[6a]HO)(CHHN)(H)2 +A54 C9 C(CCHH)(NHH)(H)2 +A54 N10 N(CCHH)(H)2 +A54 O11 O(C[6a]C[6a]2)(CC[6a]CH) +A54 C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|Cl<1>,1|C<3>,1|H<1>} +A54 C13 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +A54 C14 C[6a](C[6a]C[6a]H)2(Cl){1|C<3>,1|H<1>,1|O<2>} +A54 C15 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +A54 C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|O<2>} +A54 C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN){1|C<3>,2|H<1>} +A54 C18 C(C[6a]C[6a]2)(N) +A54 N19 N(CC[6a]) +A54 CL2 Cl(C[6a]C[6a]2) +A54 H1 H(C[6a]C[6a]2) +A54 H2 H(C[6a]C[6a]2) +A54 H3 H(C[6a]C[6a]2) +A54 H5 H(C[6a]C[6a]2) +A54 H6 H(C[6a]C[6a]2) +A54 H7 H(CC[6a]CO) +A54 H81C H(CCCH) +A54 H82C H(CCCH) +A54 H91C H(CCHN) +A54 H92C H(CCHN) +A54 H101 H(NCH) +A54 H102 H(NCH) +A54 H13 H(C[6a]C[6a]2) +A54 H15 H(C[6a]C[6a]2) +A54 H16 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -A54 C1 C2 DOUBLE y 1.374 0.0127 1.374 0.0127 -A54 C1 C6 SINGLE y 1.374 0.0127 1.374 0.0127 -A54 C2 C3 SINGLE y 1.386 0.0100 1.386 0.0100 -A54 C3 C4 DOUBLE y 1.387 0.0111 1.387 0.0111 -A54 C4 C5 SINGLE y 1.387 0.0111 1.387 0.0111 -A54 C4 C7 SINGLE n 1.510 0.0100 1.510 0.0100 -A54 C5 C6 DOUBLE y 1.386 0.0100 1.386 0.0100 -A54 C7 C8 SINGLE n 1.529 0.0100 1.529 0.0100 -A54 C7 O11 SINGLE n 1.441 0.0129 1.441 0.0129 -A54 C8 C9 SINGLE n 1.517 0.0197 1.517 0.0197 -A54 C9 N10 SINGLE n 1.466 0.0117 1.466 0.0117 -A54 O11 C12 SINGLE n 1.371 0.0111 1.371 0.0111 -A54 C12 C13 DOUBLE y 1.386 0.0100 1.386 0.0100 -A54 C12 C17 SINGLE y 1.405 0.0100 1.405 0.0100 -A54 C13 C14 SINGLE y 1.381 0.0107 1.381 0.0107 -A54 C14 C15 DOUBLE y 1.376 0.0106 1.376 0.0106 -A54 C14 CL2 SINGLE n 1.739 0.0115 1.739 0.0115 -A54 C15 C16 SINGLE y 1.382 0.0100 1.382 0.0100 -A54 C16 C17 DOUBLE y 1.392 0.0100 1.392 0.0100 -A54 C17 C18 SINGLE n 1.438 0.0100 1.438 0.0100 -A54 C18 N19 TRIPLE n 1.149 0.0200 1.149 0.0200 -A54 C1 H1 SINGLE n 1.082 0.0130 0.944 0.0161 -A54 C2 H2 SINGLE n 1.082 0.0130 0.944 0.0175 -A54 C3 H3 SINGLE n 1.082 0.0130 0.944 0.0174 -A54 C5 H5 SINGLE n 1.082 0.0130 0.944 0.0174 -A54 C6 H6 SINGLE n 1.082 0.0130 0.944 0.0175 -A54 C7 H7 SINGLE n 1.089 0.0100 0.991 0.0100 -A54 C8 H81C SINGLE n 1.089 0.0100 0.985 0.0100 -A54 C8 H82C SINGLE n 1.089 0.0100 0.985 0.0100 -A54 C9 H91C SINGLE n 1.089 0.0100 0.979 0.0106 -A54 C9 H92C SINGLE n 1.089 0.0100 0.979 0.0106 -A54 N10 H101 SINGLE n 1.036 0.0160 0.888 0.0200 -A54 N10 H102 SINGLE n 1.036 0.0160 0.888 0.0200 -A54 C13 H13 SINGLE n 1.082 0.0130 0.938 0.0102 -A54 C15 H15 SINGLE n 1.082 0.0130 0.945 0.0100 -A54 C16 H16 SINGLE n 1.082 0.0130 0.941 0.0168 +A54 C1 C2 DOUBLE y 1.375 0.0155 1.375 0.0155 +A54 C1 C6 SINGLE y 1.375 0.0155 1.375 0.0155 +A54 C2 C3 SINGLE y 1.386 0.0131 1.386 0.0131 +A54 C3 C4 DOUBLE y 1.386 0.0117 1.386 0.0117 +A54 C4 C5 SINGLE y 1.386 0.0117 1.386 0.0117 +A54 C4 C7 SINGLE n 1.521 0.0100 1.521 0.0100 +A54 C5 C6 DOUBLE y 1.386 0.0131 1.386 0.0131 +A54 C7 C8 SINGLE n 1.531 0.0100 1.531 0.0100 +A54 C7 O11 SINGLE n 1.445 0.0100 1.445 0.0100 +A54 C8 C9 SINGLE n 1.514 0.0170 1.514 0.0170 +A54 C9 N10 SINGLE n 1.467 0.0200 1.467 0.0200 +A54 O11 C12 SINGLE n 1.370 0.0120 1.370 0.0120 +A54 C12 C13 DOUBLE y 1.388 0.0100 1.388 0.0100 +A54 C12 C17 SINGLE y 1.399 0.0100 1.399 0.0100 +A54 C13 C14 SINGLE y 1.379 0.0100 1.379 0.0100 +A54 C14 C15 DOUBLE y 1.376 0.0116 1.376 0.0116 +A54 C14 CL2 SINGLE n 1.739 0.0111 1.739 0.0111 +A54 C15 C16 SINGLE y 1.390 0.0159 1.390 0.0159 +A54 C16 C17 DOUBLE y 1.399 0.0100 1.399 0.0100 +A54 C17 C18 SINGLE n 1.433 0.0100 1.433 0.0100 +A54 C18 N19 TRIPLE n 1.143 0.0104 1.143 0.0104 +A54 C1 H1 SINGLE n 1.085 0.0150 0.944 0.0170 +A54 C2 H2 SINGLE n 1.085 0.0150 0.944 0.0180 +A54 C3 H3 SINGLE n 1.085 0.0150 0.944 0.0143 +A54 C5 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +A54 C6 H6 SINGLE n 1.085 0.0150 0.944 0.0180 +A54 C7 H7 SINGLE n 1.092 0.0100 1.000 0.0100 +A54 C8 H81C SINGLE n 1.092 0.0100 0.980 0.0200 +A54 C8 H82C SINGLE n 1.092 0.0100 0.980 0.0200 +A54 C9 H91C SINGLE n 1.092 0.0100 0.983 0.0200 +A54 C9 H92C SINGLE n 1.092 0.0100 0.983 0.0200 +A54 N10 H101 SINGLE n 1.018 0.0520 0.881 0.0200 +A54 N10 H102 SINGLE n 1.018 0.0520 0.881 0.0200 +A54 C13 H13 SINGLE n 1.085 0.0150 0.937 0.0104 +A54 C15 H15 SINGLE n 1.085 0.0150 0.943 0.0100 +A54 C16 H16 SINGLE n 1.085 0.0150 0.943 0.0163 loop_ _chem_comp_angle.comp_id @@ -109,65 +150,65 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -A54 C2 C1 C6 120.025 1.50 -A54 C2 C1 H1 119.988 1.50 -A54 C6 C1 H1 119.988 1.50 -A54 C1 C2 C3 120.307 1.50 -A54 C1 C2 H2 119.892 1.50 -A54 C3 C2 H2 119.801 1.50 -A54 C2 C3 C4 120.256 1.50 -A54 C2 C3 H3 119.878 1.50 -A54 C4 C3 H3 119.866 1.50 -A54 C3 C4 C5 118.849 1.50 -A54 C3 C4 C7 120.576 1.50 -A54 C5 C4 C7 120.576 1.50 -A54 C4 C5 C6 120.256 1.50 -A54 C4 C5 H5 119.866 1.50 -A54 C6 C5 H5 119.878 1.50 -A54 C1 C6 C5 120.307 1.50 -A54 C1 C6 H6 119.892 1.50 -A54 C5 C6 H6 119.801 1.50 -A54 C4 C7 C8 112.525 1.50 -A54 C4 C7 O11 109.467 2.55 -A54 C4 C7 H7 108.968 1.50 -A54 C8 C7 O11 107.754 2.90 -A54 C8 C7 H7 107.997 1.50 -A54 O11 C7 H7 109.225 1.50 -A54 C7 C8 C9 111.094 2.85 -A54 C7 C8 H81C 108.519 1.50 -A54 C7 C8 H82C 108.519 1.50 -A54 C9 C8 H81C 108.805 1.50 -A54 C9 C8 H82C 108.805 1.50 -A54 H81C C8 H82C 107.715 1.50 -A54 C8 C9 N10 113.282 2.68 -A54 C8 C9 H91C 109.099 1.50 -A54 C8 C9 H92C 109.099 1.50 -A54 N10 C9 H91C 108.763 1.50 -A54 N10 C9 H92C 108.763 1.50 -A54 H91C C9 H92C 107.806 1.50 -A54 C9 N10 H101 110.839 3.00 -A54 C9 N10 H102 110.839 3.00 -A54 H101 N10 H102 107.243 3.00 -A54 C7 O11 C12 117.352 1.50 -A54 O11 C12 C13 122.663 3.00 -A54 O11 C12 C17 117.127 1.50 -A54 C13 C12 C17 120.210 1.50 -A54 C12 C13 C14 119.599 1.50 -A54 C12 C13 H13 120.016 1.50 -A54 C14 C13 H13 120.385 1.50 -A54 C13 C14 C15 121.651 1.50 -A54 C13 C14 CL2 118.984 1.50 -A54 C15 C14 CL2 119.365 1.50 -A54 C14 C15 C16 119.032 1.50 -A54 C14 C15 H15 120.456 1.50 -A54 C16 C15 H15 120.512 1.50 -A54 C15 C16 C17 120.254 1.50 -A54 C15 C16 H16 119.930 1.50 -A54 C17 C16 H16 119.817 1.50 -A54 C12 C17 C16 119.254 1.50 -A54 C12 C17 C18 120.049 1.50 -A54 C16 C17 C18 120.697 1.50 -A54 C17 C18 N19 177.968 1.50 +A54 C2 C1 C6 120.030 1.50 +A54 C2 C1 H1 119.985 1.50 +A54 C6 C1 H1 119.985 1.50 +A54 C1 C2 C3 120.337 1.50 +A54 C1 C2 H2 119.886 1.50 +A54 C3 C2 H2 119.776 1.50 +A54 C2 C3 C4 120.227 1.50 +A54 C2 C3 H3 119.900 1.50 +A54 C4 C3 H3 119.873 1.50 +A54 C3 C4 C5 118.841 1.50 +A54 C3 C4 C7 120.580 3.00 +A54 C5 C4 C7 120.580 3.00 +A54 C4 C5 C6 120.227 1.50 +A54 C4 C5 H5 119.873 1.50 +A54 C6 C5 H5 119.900 1.50 +A54 C1 C6 C5 120.337 1.50 +A54 C1 C6 H6 119.886 1.50 +A54 C5 C6 H6 119.776 1.50 +A54 C4 C7 C8 111.400 1.50 +A54 C4 C7 O11 112.275 1.50 +A54 C4 C7 H7 109.330 1.50 +A54 C8 C7 O11 105.054 1.50 +A54 C8 C7 H7 109.352 1.50 +A54 O11 C7 H7 109.315 1.50 +A54 C7 C8 C9 110.837 3.00 +A54 C7 C8 H81C 108.713 1.50 +A54 C7 C8 H82C 108.713 1.50 +A54 C9 C8 H81C 108.801 1.50 +A54 C9 C8 H82C 108.801 1.50 +A54 H81C C8 H82C 107.758 1.50 +A54 C8 C9 N10 113.229 3.00 +A54 C8 C9 H91C 109.155 1.50 +A54 C8 C9 H92C 109.155 1.50 +A54 N10 C9 H91C 108.448 3.00 +A54 N10 C9 H92C 108.448 3.00 +A54 H91C C9 H92C 107.705 3.00 +A54 C9 N10 H101 109.340 3.00 +A54 C9 N10 H102 109.340 3.00 +A54 H101 N10 H102 108.079 3.00 +A54 C7 O11 C12 117.701 1.50 +A54 O11 C12 C13 122.300 3.00 +A54 O11 C12 C17 117.667 3.00 +A54 C13 C12 C17 120.033 1.78 +A54 C12 C13 C14 119.392 1.50 +A54 C12 C13 H13 119.993 1.50 +A54 C14 C13 H13 120.621 1.50 +A54 C13 C14 C15 121.808 1.50 +A54 C13 C14 CL2 118.869 1.50 +A54 C15 C14 CL2 119.323 1.50 +A54 C14 C15 C16 119.025 1.50 +A54 C14 C15 H15 120.476 1.50 +A54 C16 C15 H15 120.499 1.50 +A54 C15 C16 C17 120.223 1.50 +A54 C15 C16 H16 120.026 1.50 +A54 C17 C16 H16 119.751 2.11 +A54 C12 C17 C16 119.514 1.50 +A54 C12 C17 C18 119.604 1.50 +A54 C16 C17 C18 120.882 1.50 +A54 C17 C18 N19 180.000 3.00 loop_ _chem_comp_tor.comp_id @@ -179,25 +220,24 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -A54 const_21 C6 C1 C2 C3 0.000 10.0 2 -A54 const_41 C2 C1 C6 C5 0.000 10.0 2 -A54 sp2_sp2_1 C13 C12 O11 C7 180.000 5.0 2 -A54 const_sp2_sp2_3 O11 C12 C13 C14 180.000 5.0 2 -A54 const_48 O11 C12 C17 C18 0.000 10.0 2 -A54 const_sp2_sp2_6 C12 C13 C14 CL2 180.000 5.0 2 -A54 const_11 CL2 C14 C15 C16 180.000 10.0 2 -A54 const_13 C14 C15 C16 C17 0.000 10.0 2 -A54 const_18 C15 C16 C17 C18 180.000 10.0 2 -A54 other_tor_1 N19 C18 C17 C12 90.000 10.0 1 -A54 const_25 C1 C2 C3 C4 0.000 10.0 2 -A54 const_30 C2 C3 C4 C7 180.000 10.0 2 -A54 const_35 C7 C4 C5 C6 180.000 10.0 2 -A54 sp2_sp3_1 C3 C4 C7 C8 150.000 10.0 6 -A54 const_37 C4 C5 C6 C1 0.000 10.0 2 -A54 sp3_sp3_11 C8 C7 O11 C12 -60.000 10.0 3 -A54 sp3_sp3_4 O11 C7 C8 C9 60.000 10.0 3 -A54 sp3_sp3_13 C7 C8 C9 N10 180.000 10.0 3 -A54 sp3_sp3_22 C8 C9 N10 H101 180.000 10.0 3 +A54 const_0 C6 C1 C2 C3 0.000 0.0 1 +A54 const_1 C2 C1 C6 C5 0.000 0.0 1 +A54 sp2_sp2_1 C13 C12 O11 C7 180.000 5.0 2 +A54 const_2 O11 C12 C13 C14 180.000 0.0 1 +A54 const_3 O11 C12 C17 C18 0.000 0.0 1 +A54 const_4 C12 C13 C14 CL2 180.000 0.0 1 +A54 const_5 CL2 C14 C15 C16 180.000 0.0 1 +A54 const_6 C14 C15 C16 C17 0.000 0.0 1 +A54 const_7 C15 C16 C17 C18 180.000 0.0 1 +A54 const_8 C1 C2 C3 C4 0.000 0.0 1 +A54 const_9 C2 C3 C4 C7 180.000 0.0 1 +A54 const_10 C7 C4 C5 C6 180.000 0.0 1 +A54 sp2_sp3_1 C3 C4 C7 C8 150.000 20.0 6 +A54 const_11 C4 C5 C6 C1 0.000 0.0 1 +A54 sp2_sp3_2 C8 C7 O11 C12 -60.000 20.0 3 +A54 sp3_sp3_1 O11 C7 C8 C9 60.000 10.0 3 +A54 sp3_sp3_2 C7 C8 C9 N10 180.000 10.0 3 +A54 sp3_sp3_3 C8 C9 N10 H101 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -214,18 +254,18 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -A54 plan-1 C1 0.020 -A54 plan-1 C2 0.020 -A54 plan-1 C3 0.020 -A54 plan-1 C4 0.020 -A54 plan-1 C5 0.020 -A54 plan-1 C6 0.020 -A54 plan-1 C7 0.020 -A54 plan-1 H1 0.020 -A54 plan-1 H2 0.020 -A54 plan-1 H3 0.020 -A54 plan-1 H5 0.020 -A54 plan-1 H6 0.020 +A54 plan-1 C1 0.020 +A54 plan-1 C2 0.020 +A54 plan-1 C3 0.020 +A54 plan-1 C4 0.020 +A54 plan-1 C5 0.020 +A54 plan-1 C6 0.020 +A54 plan-1 C7 0.020 +A54 plan-1 H1 0.020 +A54 plan-1 H2 0.020 +A54 plan-1 H3 0.020 +A54 plan-1 H5 0.020 +A54 plan-1 H6 0.020 A54 plan-2 C12 0.020 A54 plan-2 C13 0.020 A54 plan-2 C14 0.020 @@ -239,25 +279,43 @@ A54 plan-2 H15 0.020 A54 plan-2 H16 0.020 A54 plan-2 O11 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +A54 ring-1 C1 YES +A54 ring-1 C2 YES +A54 ring-1 C3 YES +A54 ring-1 C4 YES +A54 ring-1 C5 YES +A54 ring-1 C6 YES +A54 ring-2 C12 YES +A54 ring-2 C13 YES +A54 ring-2 C14 YES +A54 ring-2 C15 YES +A54 ring-2 C16 YES +A54 ring-2 C17 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -A54 SMILES_CANONICAL CACTVS 3.352 NCC[C@@H](Oc1cc(Cl)ccc1C#N)c2ccccc2 -A54 SMILES CACTVS 3.352 NCC[CH](Oc1cc(Cl)ccc1C#N)c2ccccc2 -A54 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 c1ccc(cc1)[C@@H](CCN)Oc2cc(ccc2C#N)Cl -A54 SMILES "OpenEye OEToolkits" 1.6.1 c1ccc(cc1)C(CCN)Oc2cc(ccc2C#N)Cl -A54 InChI InChI 1.03 InChI=1S/C16H15ClN2O/c17-14-7-6-13(11-19)16(10-14)20-15(8-9-18)12-4-2-1-3-5-12/h1-7,10,15H,8-9,18H2/t15-/m1/s1 -A54 InChIKey InChI 1.03 GPCXUXJZOSOVLY-OAHLLOKOSA-N +A54 SMILES_CANONICAL CACTVS 3.352 "NCC[C@@H](Oc1cc(Cl)ccc1C#N)c2ccccc2" +A54 SMILES CACTVS 3.352 "NCC[CH](Oc1cc(Cl)ccc1C#N)c2ccccc2" +A54 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)[C@@H](CCN)Oc2cc(ccc2C#N)Cl" +A54 SMILES "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)C(CCN)Oc2cc(ccc2C#N)Cl" +A54 InChI InChI 1.03 "InChI=1S/C16H15ClN2O/c17-14-7-6-13(11-19)16(10-14)20-15(8-9-18)12-4-2-1-3-5-12/h1-7,10,15H,8-9,18H2/t15-/m1/s1" +A54 InChIKey InChI 1.03 GPCXUXJZOSOVLY-OAHLLOKOSA-N loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -A54 acedrg 243 "dictionary generator" -A54 acedrg_database 11 "data source" -A54 rdkit 2017.03.2 "Chemoinformatics tool" -A54 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +A54 acedrg 326 "dictionary generator" +A54 acedrg_database 12 "data source" +A54 rdkit 2023.03.3 "Chemoinformatics tool" +A54 servalcat 0.4.120 'optimization tool' diff --git a/a/A5F.cif b/a/A5F.cif index 5debca4c2..fe6005ffd 100644 --- a/a/A5F.cif +++ b/a/A5F.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,130 +7,187 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -A5F A5F "N-[(2S)-3-azanyl-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide" NON-POLYMER 50 27 . -# +A5F A5F "N-[(2S)-3-azanyl-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide" NON-POLYMER 50 27 . + data_comp_A5F -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -A5F C10 C CH2 0 -19.844 -3.954 8.849 -A5F C8 C CH1 0 -20.213 -2.887 7.869 -A5F C9 C CH1 0 -21.051 -3.106 9.090 -A5F C11 C CH2 0 -20.729 -3.296 6.522 -A5F C12 C CSP 0 -21.009 -2.117 10.148 -A5F C13 C CT 0 -19.623 7.190 18.463 -A5F C14 C CH1 0 -20.787 6.184 18.330 -A5F C15 C CSP 0 -20.927 -1.334 11.054 -A5F C16 C CH3 0 -19.785 7.993 19.751 -A5F C17 C CH3 0 -19.523 8.157 17.286 -A5F C18 C C 0 -22.142 6.836 18.021 -A5F C19 C C 0 -20.445 3.867 17.535 -A5F C20 C CSP 0 -20.845 -0.429 12.083 -A5F C21 C CR6 0 -20.554 2.958 16.341 -A5F C22 C CR16 0 -19.679 1.887 16.214 -A5F C23 C CR16 0 -21.514 3.164 15.359 -A5F C24 C CR6 0 -20.721 1.235 14.127 -A5F C25 C CSP 0 -20.805 0.353 12.995 -A5F C26 C CR16 0 -19.758 1.034 15.122 -A5F C27 C CR16 0 -21.598 2.316 14.263 -A5F N5 N NH1 0 -20.494 5.188 17.300 -A5F N6 N NT2 0 -18.351 6.442 18.570 -A5F N7 N NH1 0 -22.902 7.082 19.071 -A5F O1 O OH1 0 -19.657 -3.435 5.592 -A5F O2 O O 0 -22.469 7.098 16.864 -A5F O3 O O 0 -20.293 3.389 18.660 -A5F O04 O OH1 0 -24.286 7.058 18.954 -A5F H1 H H 0 -20.005 -4.887 8.597 -A5F H2 H H 0 -19.072 -3.799 9.431 -A5F H3 H H 0 -19.629 -2.092 7.867 -A5F H4 H H 0 -21.912 -3.526 8.965 -A5F H5 H H 0 -21.361 -2.622 6.192 -A5F H6 H H 0 -21.208 -4.149 6.596 -A5F H7 H H 0 -20.885 5.713 19.196 -A5F H8 H H 0 -19.883 7.385 20.505 -A5F H9 H H 0 -20.574 8.561 19.689 -A5F H10 H H 0 -18.998 8.550 19.887 -A5F H11 H H 0 -19.676 7.678 16.453 -A5F H12 H H 0 -18.635 8.557 17.268 -A5F H13 H H 0 -20.190 8.861 17.379 -A5F H14 H H 0 -19.025 1.737 16.873 -A5F H15 H H 0 -22.112 3.887 15.433 -A5F H16 H H 0 -19.157 0.313 15.051 -A5F H17 H H 0 -22.254 2.469 13.605 -A5F H18 H H 0 -20.343 5.474 16.490 -A5F H19 H H 0 -18.376 5.837 19.220 -A5F H20 H H 0 -17.653 6.971 18.720 -A5F H22 H H 0 -22.567 7.265 19.858 -A5F H23 H H 0 -19.207 -4.121 5.805 -A5F H24 H H 0 -24.567 7.878 18.920 +A5F C10 C1 C CH2 0 7.756 2.700 -3.130 +A5F C8 C2 C CH1 0 7.348 1.884 -4.318 +A5F C9 C3 C CH1 0 7.422 1.253 -2.954 +A5F C11 C4 C CH2 0 8.364 1.586 -5.388 +A5F C12 C5 C CSP 0 6.203 0.891 -2.286 +A5F C13 C6 C CT 0 -5.227 0.229 2.082 +A5F C14 C7 C CH1 0 -4.455 -1.130 2.213 +A5F C15 C8 C CSP 0 5.178 0.598 -1.726 +A5F C16 C9 C CH3 0 -5.451 0.665 0.617 +A5F C17 C10 C CH3 0 -4.507 1.364 2.837 +A5F C18 C11 C C 0 -5.226 -2.353 1.688 +A5F C19 C12 C C 0 -1.926 -1.140 2.275 +A5F C20 C13 C CSP 0 4.003 0.279 -1.083 +A5F C21 C14 C CR6 0 -0.670 -0.836 1.485 +A5F C22 C15 C CR16 0 0.556 -1.168 2.052 +A5F C23 C16 C CR16 0 -0.661 -0.171 0.263 +A5F C24 C17 C CR6 0 1.742 -0.267 0.162 +A5F C25 C18 C CSP 0 2.974 0.018 -0.518 +A5F C26 C19 C CR16 0 1.739 -0.907 1.396 +A5F C27 C20 C CR16 0 0.521 0.096 -0.394 +A5F N5 N1 N NH1 0 -3.115 -1.140 1.623 +A5F N6 N2 N N32 0 -6.615 0.141 2.706 +A5F N7 N3 N NH1 0 -6.045 -2.940 2.545 +A5F O1 O1 O OH1 0 7.936 0.485 -6.185 +A5F O2 O2 O O 0 -5.072 -2.740 0.521 +A5F O3 O3 O O 0 -1.860 -1.299 3.500 +A5F O04 O4 O OH1 0 -6.773 -4.056 2.148 +A5F H1 H1 H H 0 7.116 3.357 -2.787 +A5F H2 H2 H H 0 8.697 2.960 -3.050 +A5F H3 H3 H H 0 6.441 2.084 -4.655 +A5F H4 H4 H H 0 8.187 0.636 -2.820 +A5F H5 H5 H H 0 8.481 2.375 -5.960 +A5F H6 H6 H H 0 9.235 1.376 -4.985 +A5F H7 H7 H H 0 -4.356 -1.264 3.184 +A5F H8 H8 H H 0 -5.948 -0.026 0.141 +A5F H9 H9 H H 0 -4.592 0.805 0.176 +A5F H10 H10 H H 0 -5.964 1.496 0.594 +A5F H11 H11 H H 0 -5.022 2.190 2.763 +A5F H12 H12 H H 0 -3.617 1.504 2.461 +A5F H13 H13 H H 0 -4.423 1.127 3.780 +A5F H14 H14 H H 0 0.583 -1.613 2.881 +A5F H15 H15 H H 0 -1.472 0.084 -0.139 +A5F H16 H16 H H 0 2.557 -1.161 1.792 +A5F H17 H17 H H 0 0.500 0.533 -1.230 +A5F H18 H18 H H 0 -3.109 -1.221 0.753 +A5F H19 H19 H H 0 -6.587 -0.131 3.554 +A5F H20 H20 H H 0 -7.163 -0.411 2.274 +A5F H22 H22 H H 0 -6.178 -2.674 3.375 +A5F H23 H23 H H 0 8.526 0.340 -6.778 +A5F H24 H24 H H 0 -7.615 -3.839 2.105 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +A5F C10 C[3](C[3]C[3]CH)2(H)2 +A5F C8 C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHO)(H) +A5F C9 C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC)(H) +A5F C11 C(C[3]C[3]2H)(OH)(H)2 +A5F C12 C(C[3]C[3]2H)(CC) +A5F C13 C(CCHN)(CH3)2(NHH) +A5F C14 C(CCCN)(CNO)(NCH)(H) +A5F C15 C(CC[3])(CC) +A5F C16 C(CCCN)(H)3 +A5F C17 C(CCCN)(H)3 +A5F C18 C(CCHN)(NHO)(O) +A5F C19 C(C[6a]C[6a]2)(NCH)(O) +A5F C20 C(CC[6a])(CC) +A5F C21 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +A5F C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +A5F C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +A5F C24 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +A5F C25 C(C[6a]C[6a]2)(CC) +A5F C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +A5F C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +A5F N5 N(CC[6a]O)(CCCH)(H) +A5F N6 N(CC3)(H)2 +A5F N7 N(CCO)(OH)(H) +A5F O1 O(CC[3]HH)(H) +A5F O2 O(CCN) +A5F O3 O(CC[6a]N) +A5F O04 O(NCH)(H) +A5F H1 H(C[3]C[3]2H) +A5F H2 H(C[3]C[3]2H) +A5F H3 H(C[3]C[3]2C) +A5F H4 H(C[3]C[3]2C) +A5F H5 H(CC[3]HO) +A5F H6 H(CC[3]HO) +A5F H7 H(CCCN) +A5F H8 H(CCHH) +A5F H9 H(CCHH) +A5F H10 H(CCHH) +A5F H11 H(CCHH) +A5F H12 H(CCHH) +A5F H13 H(CCHH) +A5F H14 H(C[6a]C[6a]2) +A5F H15 H(C[6a]C[6a]2) +A5F H16 H(C[6a]C[6a]2) +A5F H17 H(C[6a]C[6a]2) +A5F H18 H(NCC) +A5F H19 H(NCH) +A5F H20 H(NCH) +A5F H22 H(NCO) +A5F H23 H(OC) +A5F H24 H(ON) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -A5F C11 O1 SINGLE n 1.426 0.0100 1.426 0.0100 -A5F C8 C11 SINGLE n 1.499 0.0100 1.499 0.0100 -A5F C10 C8 SINGLE n 1.495 0.0148 1.495 0.0148 -A5F C8 C9 SINGLE n 1.497 0.0200 1.497 0.0200 -A5F C10 C9 SINGLE n 1.495 0.0116 1.495 0.0116 -A5F C9 C12 SINGLE n 1.448 0.0100 1.448 0.0100 -A5F C12 C15 TRIPLE n 1.200 0.0200 1.200 0.0200 -A5F C15 C20 SINGLE n 1.373 0.0100 1.373 0.0100 -A5F C20 C25 TRIPLE n 1.202 0.0100 1.202 0.0100 -A5F C24 C25 SINGLE n 1.437 0.0100 1.437 0.0100 -A5F C24 C27 DOUBLE y 1.396 0.0100 1.396 0.0100 -A5F C23 C27 SINGLE y 1.383 0.0120 1.383 0.0120 -A5F C24 C26 SINGLE y 1.396 0.0100 1.396 0.0100 -A5F C21 C23 DOUBLE y 1.385 0.0100 1.385 0.0100 -A5F C22 C26 DOUBLE y 1.383 0.0120 1.383 0.0120 -A5F C21 C22 SINGLE y 1.385 0.0100 1.385 0.0100 -A5F C19 C21 SINGLE n 1.502 0.0100 1.502 0.0100 -A5F C13 C17 SINGLE n 1.524 0.0104 1.524 0.0104 -A5F C19 N5 SINGLE n 1.337 0.0101 1.337 0.0101 -A5F C14 N5 SINGLE n 1.456 0.0100 1.456 0.0100 -A5F C18 O2 DOUBLE n 1.229 0.0102 1.229 0.0102 -A5F C19 O3 DOUBLE n 1.230 0.0114 1.230 0.0114 -A5F C13 N6 SINGLE n 1.478 0.0200 1.478 0.0200 -A5F C13 C14 SINGLE n 1.533 0.0148 1.533 0.0148 -A5F C13 C16 SINGLE n 1.524 0.0104 1.524 0.0104 -A5F C14 C18 SINGLE n 1.532 0.0100 1.532 0.0100 -A5F C18 N7 SINGLE n 1.318 0.0100 1.318 0.0100 -A5F N7 O04 SINGLE n 1.389 0.0110 1.389 0.0110 -A5F C10 H1 SINGLE n 1.089 0.0100 0.979 0.0136 -A5F C10 H2 SINGLE n 1.089 0.0100 0.979 0.0136 -A5F C8 H3 SINGLE n 1.089 0.0100 0.987 0.0171 -A5F C9 H4 SINGLE n 1.089 0.0100 0.967 0.0161 -A5F C11 H5 SINGLE n 1.089 0.0100 0.981 0.0102 -A5F C11 H6 SINGLE n 1.089 0.0100 0.981 0.0102 -A5F C14 H7 SINGLE n 1.089 0.0100 0.991 0.0200 -A5F C16 H8 SINGLE n 1.089 0.0100 0.974 0.0147 -A5F C16 H9 SINGLE n 1.089 0.0100 0.974 0.0147 -A5F C16 H10 SINGLE n 1.089 0.0100 0.974 0.0147 -A5F C17 H11 SINGLE n 1.089 0.0100 0.974 0.0147 -A5F C17 H12 SINGLE n 1.089 0.0100 0.974 0.0147 -A5F C17 H13 SINGLE n 1.089 0.0100 0.974 0.0147 -A5F C22 H14 SINGLE n 1.082 0.0130 0.941 0.0168 -A5F C23 H15 SINGLE n 1.082 0.0130 0.941 0.0168 -A5F C26 H16 SINGLE n 1.082 0.0130 0.941 0.0168 -A5F C27 H17 SINGLE n 1.082 0.0130 0.941 0.0168 -A5F N5 H18 SINGLE n 1.016 0.0100 0.872 0.0200 -A5F N6 H19 SINGLE n 1.036 0.0160 0.888 0.0200 -A5F N6 H20 SINGLE n 1.036 0.0160 0.888 0.0200 -A5F N7 H22 SINGLE n 1.016 0.0100 0.875 0.0200 -A5F O1 H23 SINGLE n 0.970 0.0120 0.848 0.0200 -A5F O04 H24 SINGLE n 0.970 0.0120 0.867 0.0200 +A5F C11 O1 SINGLE n 1.426 0.0100 1.426 0.0100 +A5F C8 C11 SINGLE n 1.501 0.0100 1.501 0.0100 +A5F C10 C8 SINGLE n 1.497 0.0160 1.497 0.0160 +A5F C8 C9 SINGLE n 1.496 0.0200 1.496 0.0200 +A5F C10 C9 SINGLE n 1.490 0.0174 1.490 0.0174 +A5F C9 C12 SINGLE n 1.437 0.0100 1.437 0.0100 +A5F C12 C15 TRIPLE n 1.204 0.0200 1.204 0.0200 +A5F C15 C20 SINGLE n 1.377 0.0100 1.377 0.0100 +A5F C20 C25 TRIPLE n 1.202 0.0177 1.202 0.0177 +A5F C24 C25 SINGLE n 1.436 0.0100 1.436 0.0100 +A5F C24 C27 DOUBLE y 1.393 0.0121 1.393 0.0121 +A5F C23 C27 SINGLE y 1.378 0.0100 1.378 0.0100 +A5F C24 C26 SINGLE y 1.393 0.0121 1.393 0.0121 +A5F C21 C23 DOUBLE y 1.386 0.0100 1.386 0.0100 +A5F C22 C26 DOUBLE y 1.378 0.0100 1.378 0.0100 +A5F C21 C22 SINGLE y 1.386 0.0100 1.386 0.0100 +A5F C19 C21 SINGLE n 1.501 0.0108 1.501 0.0108 +A5F C13 C17 SINGLE n 1.526 0.0139 1.526 0.0139 +A5F C19 N5 SINGLE n 1.336 0.0139 1.336 0.0139 +A5F C14 N5 SINGLE n 1.452 0.0112 1.452 0.0112 +A5F C18 O2 DOUBLE n 1.235 0.0159 1.235 0.0159 +A5F C19 O3 DOUBLE n 1.230 0.0143 1.230 0.0143 +A5F C13 N6 SINGLE n 1.504 0.0200 1.504 0.0200 +A5F C13 C14 SINGLE n 1.534 0.0160 1.534 0.0160 +A5F C13 C16 SINGLE n 1.526 0.0139 1.526 0.0139 +A5F C14 C18 SINGLE n 1.528 0.0110 1.528 0.0110 +A5F C18 N7 SINGLE n 1.318 0.0100 1.318 0.0100 +A5F N7 O04 SINGLE n 1.389 0.0140 1.389 0.0140 +A5F C10 H1 SINGLE n 1.092 0.0100 0.979 0.0194 +A5F C10 H2 SINGLE n 1.092 0.0100 0.979 0.0194 +A5F C8 H3 SINGLE n 1.092 0.0100 0.989 0.0171 +A5F C9 H4 SINGLE n 1.092 0.0100 0.991 0.0200 +A5F C11 H5 SINGLE n 1.092 0.0100 0.981 0.0102 +A5F C11 H6 SINGLE n 1.092 0.0100 0.981 0.0102 +A5F C14 H7 SINGLE n 1.092 0.0100 0.985 0.0139 +A5F C16 H8 SINGLE n 1.092 0.0100 0.975 0.0146 +A5F C16 H9 SINGLE n 1.092 0.0100 0.975 0.0146 +A5F C16 H10 SINGLE n 1.092 0.0100 0.975 0.0146 +A5F C17 H11 SINGLE n 1.092 0.0100 0.975 0.0146 +A5F C17 H12 SINGLE n 1.092 0.0100 0.975 0.0146 +A5F C17 H13 SINGLE n 1.092 0.0100 0.975 0.0146 +A5F C22 H14 SINGLE n 1.085 0.0150 0.942 0.0169 +A5F C23 H15 SINGLE n 1.085 0.0150 0.942 0.0169 +A5F C26 H16 SINGLE n 1.085 0.0150 0.943 0.0163 +A5F C27 H17 SINGLE n 1.085 0.0150 0.943 0.0163 +A5F N5 H18 SINGLE n 1.013 0.0120 0.876 0.0200 +A5F N6 H19 SINGLE n 1.018 0.0520 0.886 0.0200 +A5F N6 H20 SINGLE n 1.018 0.0520 0.886 0.0200 +A5F N7 H22 SINGLE n 1.013 0.0120 0.878 0.0200 +A5F O1 H23 SINGLE n 0.972 0.0180 0.849 0.0200 +A5F O04 H24 SINGLE n 0.972 0.0180 0.871 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -139,93 +195,94 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -A5F C8 C10 C9 60.077 2.22 -A5F C8 C10 H1 117.752 1.50 -A5F C8 C10 H2 117.752 1.50 -A5F C9 C10 H1 116.187 2.16 -A5F C9 C10 H2 116.187 2.16 -A5F H1 C10 H2 115.209 1.50 -A5F C11 C8 C10 118.692 1.50 -A5F C11 C8 C9 120.272 3.00 -A5F C11 C8 H3 115.087 1.50 -A5F C10 C8 C9 60.077 2.22 -A5F C10 C8 H3 115.552 1.50 -A5F C9 C8 H3 116.814 1.94 -A5F C8 C9 C10 60.077 2.22 -A5F C8 C9 C12 118.441 1.96 -A5F C8 C9 H4 116.814 1.94 -A5F C10 C9 C12 118.441 1.96 -A5F C10 C9 H4 116.559 1.82 -A5F C12 C9 H4 114.348 1.50 -A5F O1 C11 C8 110.834 1.50 -A5F O1 C11 H5 109.512 1.50 -A5F O1 C11 H6 109.512 1.50 -A5F C8 C11 H5 109.853 1.50 -A5F C8 C11 H6 109.853 1.50 -A5F H5 C11 H6 108.049 1.50 -A5F C9 C12 C15 176.631 2.32 -A5F C17 C13 N6 111.883 2.59 -A5F C17 C13 C14 111.094 2.85 -A5F C17 C13 C16 109.912 1.50 -A5F N6 C13 C14 111.883 2.59 -A5F N6 C13 C16 111.883 2.59 -A5F C14 C13 C16 111.094 2.85 -A5F N5 C14 C13 111.308 2.28 -A5F N5 C14 C18 110.342 2.62 -A5F N5 C14 H7 108.209 1.50 -A5F C13 C14 C18 111.511 2.91 -A5F C13 C14 H7 109.155 1.50 -A5F C18 C14 H7 108.061 1.50 -A5F C12 C15 C20 180.000 3.00 -A5F C13 C16 H8 109.555 1.50 -A5F C13 C16 H9 109.555 1.50 -A5F C13 C16 H10 109.555 1.50 -A5F H8 C16 H9 109.412 1.50 -A5F H8 C16 H10 109.412 1.50 -A5F H9 C16 H10 109.412 1.50 -A5F C13 C17 H11 109.555 1.50 -A5F C13 C17 H12 109.555 1.50 -A5F C13 C17 H13 109.555 1.50 -A5F H11 C17 H12 109.412 1.50 -A5F H11 C17 H13 109.412 1.50 -A5F H12 C17 H13 109.412 1.50 -A5F O2 C18 C14 120.878 1.50 -A5F O2 C18 N7 123.949 1.50 -A5F C14 C18 N7 115.173 1.50 -A5F C21 C19 N5 116.740 1.50 -A5F C21 C19 O3 120.865 1.50 -A5F N5 C19 O3 122.394 1.50 -A5F C15 C20 C25 178.266 1.70 -A5F C23 C21 C22 118.961 1.50 -A5F C23 C21 C19 120.519 2.80 -A5F C22 C21 C19 120.519 2.80 -A5F C26 C22 C21 120.531 1.50 -A5F C26 C22 H14 119.637 1.50 -A5F C21 C22 H14 119.831 1.50 -A5F C27 C23 C21 120.531 1.50 -A5F C27 C23 H15 119.637 1.50 -A5F C21 C23 H15 119.831 1.50 -A5F C25 C24 C27 120.744 1.50 -A5F C25 C24 C26 120.744 1.50 -A5F C27 C24 C26 118.511 1.50 -A5F C20 C25 C24 176.997 1.60 -A5F C24 C26 C22 120.739 1.50 -A5F C24 C26 H16 119.678 1.50 -A5F C22 C26 H16 119.576 1.50 -A5F C24 C27 C23 120.739 1.50 -A5F C24 C27 H17 119.678 1.50 -A5F C23 C27 H17 119.576 1.50 -A5F C19 N5 C14 121.852 1.50 -A5F C19 N5 H18 119.360 1.94 -A5F C14 N5 H18 118.788 1.91 -A5F C13 N6 H19 111.861 3.00 -A5F C13 N6 H20 111.861 3.00 -A5F H19 N6 H20 107.805 3.00 -A5F C18 N7 O04 120.051 1.50 -A5F C18 N7 H22 122.120 2.48 -A5F O04 N7 H22 117.829 2.59 -A5F C11 O1 H23 108.303 1.50 -A5F N7 O04 H24 108.051 2.18 +A5F C8 C10 C9 60.312 1.50 +A5F C8 C10 H1 117.756 1.50 +A5F C8 C10 H2 117.756 1.50 +A5F C9 C10 H1 117.617 2.17 +A5F C9 C10 H2 117.617 2.17 +A5F H1 C10 H2 114.966 1.50 +A5F C11 C8 C10 118.666 1.68 +A5F C11 C8 C9 120.201 3.00 +A5F C11 C8 H3 115.172 1.50 +A5F C10 C8 C9 60.105 1.50 +A5F C10 C8 H3 115.215 3.00 +A5F C9 C8 H3 116.348 1.50 +A5F C8 C9 C10 59.583 1.50 +A5F C8 C9 C12 118.563 3.00 +A5F C8 C9 H4 116.037 1.69 +A5F C10 C9 C12 119.131 1.61 +A5F C10 C9 H4 116.004 1.50 +A5F C12 C9 H4 115.697 1.50 +A5F O1 C11 C8 110.834 2.10 +A5F O1 C11 H5 109.512 1.50 +A5F O1 C11 H6 109.512 1.50 +A5F C8 C11 H5 109.873 1.50 +A5F C8 C11 H6 109.873 1.50 +A5F H5 C11 H6 108.049 1.50 +A5F C9 C12 C15 180.000 3.00 +A5F C17 C13 N6 107.277 1.50 +A5F C17 C13 C14 112.174 3.00 +A5F C17 C13 C16 109.871 1.78 +A5F N6 C13 C14 111.845 3.00 +A5F N6 C13 C16 107.277 1.50 +A5F C14 C13 C16 112.174 3.00 +A5F N5 C14 C13 111.258 3.00 +A5F N5 C14 C18 110.703 3.00 +A5F N5 C14 H7 108.164 1.50 +A5F C13 C14 C18 111.339 3.00 +A5F C13 C14 H7 106.933 2.61 +A5F C18 C14 H7 108.054 1.98 +A5F C12 C15 C20 180.000 3.00 +A5F C13 C16 H8 109.576 1.50 +A5F C13 C16 H9 109.576 1.50 +A5F C13 C16 H10 109.576 1.50 +A5F H8 C16 H9 109.381 1.55 +A5F H8 C16 H10 109.381 1.55 +A5F H9 C16 H10 109.381 1.55 +A5F C13 C17 H11 109.576 1.50 +A5F C13 C17 H12 109.576 1.50 +A5F C13 C17 H13 109.576 1.50 +A5F H11 C17 H12 109.381 1.55 +A5F H11 C17 H13 109.381 1.55 +A5F H12 C17 H13 109.381 1.55 +A5F O2 C18 C14 121.040 1.91 +A5F O2 C18 N7 123.728 1.50 +A5F C14 C18 N7 115.232 1.50 +A5F C21 C19 N5 116.715 1.52 +A5F C21 C19 O3 120.984 1.50 +A5F N5 C19 O3 122.301 1.57 +A5F C15 C20 C25 180.000 3.00 +A5F C23 C21 C22 119.016 1.50 +A5F C23 C21 C19 120.492 3.00 +A5F C22 C21 C19 120.492 3.00 +A5F C26 C22 C21 120.512 1.50 +A5F C26 C22 H14 119.651 1.50 +A5F C21 C22 H14 119.837 1.50 +A5F C27 C23 C21 120.512 1.50 +A5F C27 C23 H15 119.651 1.50 +A5F C21 C23 H15 119.837 1.50 +A5F C25 C24 C27 120.702 1.50 +A5F C25 C24 C26 120.702 1.50 +A5F C27 C24 C26 118.596 1.50 +A5F C20 C25 C24 180.000 3.00 +A5F C24 C26 C22 120.682 1.50 +A5F C24 C26 H16 119.703 1.50 +A5F C22 C26 H16 119.614 1.50 +A5F C24 C27 C23 120.682 1.50 +A5F C24 C27 H17 119.703 1.50 +A5F C23 C27 H17 119.614 1.50 +A5F C19 N5 C14 121.773 3.00 +A5F C19 N5 H18 119.404 3.00 +A5F C14 N5 H18 118.823 3.00 +A5F C13 N6 H19 109.043 3.00 +A5F C13 N6 H20 109.043 3.00 +A5F H19 N6 H20 107.486 3.00 +A5F C18 N7 O04 119.607 1.50 +A5F C18 N7 H22 122.445 3.00 +A5F O04 N7 H22 117.948 3.00 +A5F C11 O1 H23 108.303 2.20 +A5F N7 O04 H24 108.689 1.73 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -236,30 +293,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -A5F sp3_sp3_1 C9 C10 C8 C11 60.000 10.0 3 -A5F sp3_sp3_35 H1 C10 C9 C12 180.000 10.0 3 -A5F sp2_sp3_14 H24 N7 O04 H22 120.000 10.0 6 -A5F sp2_sp2_4 O3 C19 C21 C22 180.000 5.0 2 -A5F sp2_sp3_2 C19 N5 C14 C18 120.000 10.0 6 -A5F const_21 C23 C21 C22 C26 0.000 10.0 2 -A5F sp2_sp2_2 N5 C19 C21 C22 0.000 5.0 2 -A5F const_sp2_sp2_5 C21 C23 C27 C24 0.000 5.0 2 -A5F const_19 H14 C22 C26 C24 180.000 10.0 2 -A5F const_sp2_sp2_7 H15 C23 C27 C24 180.000 5.0 2 -A5F const_22 C23 C21 C22 H14 180.000 10.0 2 -A5F const_17 C21 C22 C26 C24 0.000 10.0 2 -A5F const_13 C27 C24 C26 C22 0.000 10.0 2 -A5F sp3_sp3_12 C11 C8 C9 H4 180.000 10.0 3 -A5F sp3_sp3_24 O1 C11 C8 H3 60.000 10.0 3 -A5F sp3_sp3_21 H6 C11 O1 H23 -60.000 10.0 3 -A5F other_tor_4 C20 C25 C24 C27 90.000 10.0 1 -A5F sp3_sp3_52 C14 C13 N6 H20 180.000 10.0 3 -A5F sp3_sp3_61 C16 C13 C14 N5 -60.000 10.0 3 -A5F sp2_sp3_7 O2 C18 C14 N5 0.000 10.0 6 -A5F sp3_sp3_46 C16 C13 C17 H11 -60.000 10.0 3 -A5F sp2_sp3_10 N7 C18 C14 N5 180.000 10.0 6 -A5F sp2_sp3_4 H18 N5 C14 C13 180.000 10.0 6 -A5F other_tor_5 C20 C25 C24 C26 -90.000 10.0 1 +A5F sp3_sp3_1 C9 C10 C8 C11 60.000 10.0 3 +A5F sp3_sp3_2 C8 C10 C9 H4 60.000 10.0 3 +A5F sp2_sp2_1 O2 C18 N7 O04 0.000 5.0 2 +A5F sp2_sp2_2 N5 C19 C21 C22 0.000 5.0 2 +A5F sp2_sp2_3 O3 C19 N5 C14 0.000 5.0 2 +A5F const_0 C19 C21 C22 H14 0.000 0.0 1 +A5F const_1 C19 C21 C23 C27 180.000 0.0 1 +A5F const_2 C21 C22 C26 C24 0.000 0.0 1 +A5F const_3 C21 C23 C27 C24 0.000 0.0 1 +A5F const_4 C25 C24 C26 C22 180.000 0.0 1 +A5F const_5 C25 C24 C27 C23 180.000 0.0 1 +A5F sp3_sp3_3 C11 C8 C9 C12 60.000 10.0 3 +A5F sp3_sp3_4 O1 C11 C8 C10 180.000 10.0 3 +A5F sp3_sp3_5 C8 C11 O1 H23 180.000 10.0 3 +A5F sp3_sp3_6 C17 C13 N6 H20 -60.000 10.0 3 +A5F sp3_sp3_7 C17 C13 C14 N5 60.000 10.0 3 +A5F sp3_sp3_8 C17 C13 C16 H9 60.000 10.0 3 +A5F sp3_sp3_9 N6 C13 C17 H12 180.000 10.0 3 +A5F sp2_sp3_1 O2 C18 C14 N5 0.000 20.0 6 +A5F sp2_sp3_2 C19 N5 C14 C13 0.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -268,61 +322,79 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -A5F chir_1 C8 C11 C9 C10 negative -A5F chir_2 C9 C12 C8 C10 negative -A5F chir_3 C13 N6 C14 C17 both -A5F chir_4 C14 N5 C18 C13 positive +A5F chir_1 C8 C11 C9 C10 negative +A5F chir_2 C9 C12 C8 C10 negative +A5F chir_3 C14 N5 C18 C13 positive +A5F chir_4 C13 N6 C14 C17 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -A5F plan-1 C19 0.020 -A5F plan-1 C21 0.020 -A5F plan-1 C22 0.020 -A5F plan-1 C23 0.020 -A5F plan-1 C24 0.020 -A5F plan-1 C25 0.020 -A5F plan-1 C26 0.020 -A5F plan-1 C27 0.020 -A5F plan-1 H14 0.020 -A5F plan-1 H15 0.020 -A5F plan-1 H16 0.020 -A5F plan-1 H17 0.020 -A5F plan-2 C14 0.020 -A5F plan-2 C18 0.020 -A5F plan-2 N7 0.020 -A5F plan-2 O2 0.020 -A5F plan-3 C19 0.020 -A5F plan-3 C21 0.020 -A5F plan-3 N5 0.020 -A5F plan-3 O3 0.020 -A5F plan-4 C14 0.020 -A5F plan-4 C19 0.020 -A5F plan-4 H18 0.020 -A5F plan-4 N5 0.020 -A5F plan-5 C18 0.020 -A5F plan-5 H22 0.020 -A5F plan-5 N7 0.020 -A5F plan-5 O04 0.020 +A5F plan-1 C19 0.020 +A5F plan-1 C21 0.020 +A5F plan-1 C22 0.020 +A5F plan-1 C23 0.020 +A5F plan-1 C24 0.020 +A5F plan-1 C25 0.020 +A5F plan-1 C26 0.020 +A5F plan-1 C27 0.020 +A5F plan-1 H14 0.020 +A5F plan-1 H15 0.020 +A5F plan-1 H16 0.020 +A5F plan-1 H17 0.020 +A5F plan-2 C14 0.020 +A5F plan-2 C18 0.020 +A5F plan-2 N7 0.020 +A5F plan-2 O2 0.020 +A5F plan-3 C19 0.020 +A5F plan-3 C21 0.020 +A5F plan-3 N5 0.020 +A5F plan-3 O3 0.020 +A5F plan-4 C14 0.020 +A5F plan-4 C19 0.020 +A5F plan-4 H18 0.020 +A5F plan-4 N5 0.020 +A5F plan-5 C18 0.020 +A5F plan-5 H22 0.020 +A5F plan-5 N7 0.020 +A5F plan-5 O04 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +A5F ring-1 C10 NO +A5F ring-1 C8 NO +A5F ring-1 C9 NO +A5F ring-2 C21 YES +A5F ring-2 C22 YES +A5F ring-2 C23 YES +A5F ring-2 C24 YES +A5F ring-2 C26 YES +A5F ring-2 C27 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -A5F InChI InChI 1.03 InChI=1S/C20H23N3O4/c1-20(2,21)17(19(26)23-27)22-18(25)14-9-7-13(8-10-14)5-3-4-6-15-11-16(15)12-24/h7-10,15-17,24,27H,11-12,21H2,1-2H3,(H,22,25)(H,23,26)/t15-,16+,17-/m1/s1 -A5F InChIKey InChI 1.03 GOCUUDXEOKIQRU-IXDOHACOSA-N -A5F SMILES_CANONICAL CACTVS 3.385 CC(C)(N)[C@H](NC(=O)c1ccc(cc1)C#CC#C[C@@H]2C[C@H]2CO)C(=O)NO -A5F SMILES CACTVS 3.385 CC(C)(N)[CH](NC(=O)c1ccc(cc1)C#CC#C[CH]2C[CH]2CO)C(=O)NO -A5F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC(C)([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#C[C@@H]2C[C@H]2CO)N -A5F SMILES "OpenEye OEToolkits" 2.0.6 CC(C)(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CC2CC2CO)N +A5F InChI InChI 1.03 "InChI=1S/C20H23N3O4/c1-20(2,21)17(19(26)23-27)22-18(25)14-9-7-13(8-10-14)5-3-4-6-15-11-16(15)12-24/h7-10,15-17,24,27H,11-12,21H2,1-2H3,(H,22,25)(H,23,26)/t15-,16+,17-/m1/s1" +A5F InChIKey InChI 1.03 GOCUUDXEOKIQRU-IXDOHACOSA-N +A5F SMILES_CANONICAL CACTVS 3.385 "CC(C)(N)[C@H](NC(=O)c1ccc(cc1)C#CC#C[C@@H]2C[C@H]2CO)C(=O)NO" +A5F SMILES CACTVS 3.385 "CC(C)(N)[CH](NC(=O)c1ccc(cc1)C#CC#C[CH]2C[CH]2CO)C(=O)NO" +A5F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#C[C@@H]2C[C@H]2CO)N" +A5F SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CC2CC2CO)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -A5F acedrg 243 "dictionary generator" -A5F acedrg_database 11 "data source" -A5F rdkit 2017.03.2 "Chemoinformatics tool" -A5F refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +A5F acedrg 326 "dictionary generator" +A5F acedrg_database 12 "data source" +A5F rdkit 2023.03.3 "Chemoinformatics tool" +A5F servalcat 0.4.120 'optimization tool' diff --git a/a/A7E.cif b/a/A7E.cif index b0c01b109..d5d6d3bc9 100644 --- a/a/A7E.cif +++ b/a/A7E.cif @@ -7,105 +7,148 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -A7E A7E 3-ethynyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine NON-POLYMER 37 25 . +A7E A7E "3-ethynyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" NON-POLYMER 37 25 . data_comp_A7E loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -A7E P P P 0 3.515 1.750 0.004 -A7E OP1 O O 0 4.601 1.480 -1.019 -A7E OP2 O OP -1 2.288 2.408 -0.599 -A7E "O5'" O O2 0 3.028 0.301 0.522 -A7E "C5'" C CH2 0 2.572 -0.674 -0.451 -A7E "C4'" C CH1 0 1.860 -1.798 0.261 -A7E "O4'" O O2 0 0.715 -1.260 0.967 -A7E "C1'" C CH1 0 -0.494 -1.701 0.358 -A7E N9 N NR5 0 -1.392 -0.570 0.151 -A7E N8 N NRD5 0 -0.966 0.583 -0.463 -A7E C7 C CR5 0 -2.004 1.422 -0.503 -A7E C24 C CSP 0 -1.916 2.723 -1.077 -A7E C25 C CSP 0 -1.774 3.782 -1.582 -A7E C5 C CR56 0 -3.119 0.814 0.088 -A7E C6 C CR6 0 -4.471 1.151 0.353 -A7E N6 N NH2 0 -5.006 2.331 0.017 -A7E N1 N NRD6 0 -5.263 0.250 0.971 -A7E C2 C CR16 0 -4.723 -0.933 1.306 -A7E N3 N NRD6 0 -3.478 -1.376 1.118 -A7E C4 C CR56 0 -2.699 -0.459 0.498 -A7E "C2'" C CH1 0 -0.115 -2.392 -0.942 -A7E "O2'" O OH1 0 -1.051 -3.419 -1.205 -A7E "C3'" C CH1 0 1.296 -2.909 -0.634 -A7E "O3'" O OH1 0 1.300 -4.168 0.030 -A7E OP3 O OP -1 4.030 2.477 1.232 -A7E H3 H H 0 3.345 -1.035 -0.952 -A7E H4 H H 0 1.954 -0.245 -1.094 -A7E H5 H H 0 2.480 -2.189 0.913 -A7E H6 H H 0 -0.925 -2.352 0.950 -A7E H7 H H 0 -1.720 4.656 -1.938 -A7E H8 H H 0 -5.507 2.762 0.594 -A7E H9 H H 0 -4.852 2.668 -0.778 -A7E H10 H H 0 -5.307 -1.537 1.736 -A7E H11 H H 0 -0.092 -1.754 -1.686 -A7E H12 H H 0 -1.709 -3.092 -1.630 -A7E H13 H H 0 1.828 -2.966 -1.469 -A7E H14 H H 0 0.922 -4.104 0.788 +A7E P P P P 0 -5.213 -1.106 1.586 +A7E OP1 OP1 O O 0 -5.420 -2.610 1.481 +A7E OP2 OP2 O OP -1 -5.740 -0.354 0.373 +A7E "O5'" O5' O O2 0 -3.609 -0.866 1.622 +A7E "C5'" C5' C CH2 0 -2.738 -1.260 0.538 +A7E "C4'" C4' C CH1 0 -2.343 -0.037 -0.257 +A7E "O4'" O4' O O2 0 -1.382 0.727 0.499 +A7E "C1'" C1' C CH1 0 -0.490 1.408 -0.380 +A7E N9 N9 N NH0 0 0.885 1.157 0.022 +A7E N8 N8 N N20 0 1.820 2.161 -0.005 +A7E C7 C7 C CR5 0 2.984 1.634 0.413 +A7E C24 C24 C CSP 0 4.187 2.390 0.515 +A7E C25 C25 C CSP 0 5.176 3.010 0.599 +A7E C5 C5 C CR56 0 2.804 0.277 0.709 +A7E C6 C6 C CR6 0 3.598 -0.803 1.174 +A7E N6 N6 N NH2 0 4.903 -0.691 1.464 +A7E N1 N1 N N20 0 3.022 -2.010 1.337 +A7E C2 C2 C CR16 0 1.721 -2.125 1.048 +A7E N3 N3 N N20 0 0.872 -1.202 0.609 +A7E C4 C4 C CR56 0 1.463 0.001 0.451 +A7E "C2'" C2' C CH1 0 -0.813 0.975 -1.807 +A7E "O2'" O2' O OH1 0 -1.528 2.007 -2.463 +A7E "C3'" C3' C CH1 0 -1.651 -0.298 -1.601 +A7E "O3'" O3' O OH1 0 -2.602 -0.484 -2.644 +A7E OP3 OP3 O OP -1 -5.740 -0.540 2.895 +A7E H3 H3 H H 0 -3.205 -1.909 -0.051 +A7E H4 H4 H H 0 -1.925 -1.695 0.901 +A7E H5 H5 H H 0 -3.157 0.513 -0.401 +A7E H6 H6 H H 0 -0.660 2.371 -0.302 +A7E H7 H7 H H 0 5.956 3.498 0.664 +A7E H8 H8 H H 0 5.353 -1.393 1.750 +A7E H9 H9 H H 0 5.322 0.073 1.373 +A7E H10 H10 H H 0 1.353 -2.987 1.175 +A7E H11 H11 H H 0 0.008 0.761 -2.299 +A7E H12 H12 H H 0 -1.008 2.620 -2.712 +A7E H13 H13 H H 0 -1.053 -1.089 -1.547 +A7E H14 H14 H H 0 -2.953 -1.247 -2.596 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +A7E P P(OC)(O)3 +A7E OP1 O(PO3) +A7E OP2 O(PO3) +A7E "O5'" O(CC[5]HH)(PO3) +A7E "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +A7E "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +A7E "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){1|C<3>,1|N<2>,2|H<1>,2|O<2>} +A7E "C1'" C[5](N[5a]C[5a,6a]N[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>,2|H<1>} +A7E N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(N[5a]C[5a]){1|C<2>,1|H<1>,1|O<2>,2|C<3>,2|C<4>} +A7E N8 N[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +A7E C7 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC){1|C<4>,1|N<3>,2|N<2>} +A7E C24 C(C[5a]C[5a,6a]N[5a])(CH) +A7E C25 C(CC[5a])(H) +A7E C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]N[6a]N){1|C<3>,1|C<4>} +A7E C6 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NHH){1|C<2>,1|H<1>,1|N<3>,2|N<2>} +A7E N6 N(C[6a]C[5a,6a]N[6a])(H)2 +A7E N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){2|C<3>} +A7E C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +A7E N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +A7E C4 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a]C[5])(N[6a]C[6a]){1|C<2>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,2|H<1>} +A7E "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +A7E "O2'" O(C[5]C[5]2H)(H) +A7E "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +A7E "O3'" O(C[5]C[5]2H)(H) +A7E OP3 O(PO3) +A7E H3 H(CC[5]HO) +A7E H4 H(CC[5]HO) +A7E H5 H(C[5]C[5]O[5]C) +A7E H6 H(C[5]N[5a]C[5]O[5]) +A7E H7 H(CC) +A7E H8 H(NC[6a]H) +A7E H9 H(NC[6a]H) +A7E H10 H(C[6a]N[6a]2) +A7E H11 H(C[5]C[5]2O) +A7E H12 H(OC[5]) +A7E H13 H(C[5]C[5]2O) +A7E H14 H(OC[5]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd A7E "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 -A7E P OP2 SINGLE n 1.517 0.0192 1.517 0.0192 -A7E P OP1 DOUBLE n 1.517 0.0192 1.517 0.0192 +A7E P OP2 SINGLE n 1.521 0.0200 1.521 0.0200 +A7E P OP1 DOUBLE n 1.521 0.0200 1.521 0.0200 A7E "C2'" "C3'" SINGLE n 1.533 0.0100 1.533 0.0100 -A7E "C4'" "C3'" SINGLE n 1.535 0.0100 1.535 0.0100 -A7E P "O5'" SINGLE n 1.614 0.0178 1.614 0.0178 -A7E "O5'" "C5'" SINGLE n 1.450 0.0166 1.450 0.0166 +A7E "C4'" "C3'" SINGLE n 1.532 0.0100 1.532 0.0100 +A7E P "O5'" SINGLE n 1.621 0.0100 1.621 0.0100 +A7E "O5'" "C5'" SINGLE n 1.444 0.0118 1.444 0.0118 A7E "C5'" "C4'" SINGLE n 1.509 0.0100 1.509 0.0100 A7E "C2'" "O2'" SINGLE n 1.413 0.0100 1.413 0.0100 A7E "C1'" "C2'" SINGLE n 1.518 0.0100 1.518 0.0100 -A7E "C4'" "O4'" SINGLE n 1.449 0.0100 1.449 0.0100 -A7E C24 C25 TRIPLE n 1.181 0.0200 1.181 0.0200 -A7E C7 C24 SINGLE n 1.425 0.0114 1.425 0.0114 -A7E N8 C7 DOUBLE y 1.333 0.0200 1.333 0.0200 -A7E N9 N8 SINGLE y 1.373 0.0111 1.373 0.0111 -A7E C7 C5 SINGLE y 1.401 0.0200 1.401 0.0200 -A7E "C1'" N9 SINGLE n 1.457 0.0116 1.457 0.0116 +A7E "C4'" "O4'" SINGLE n 1.444 0.0100 1.444 0.0100 +A7E C24 C25 TRIPLE n 1.170 0.0102 1.170 0.0102 +A7E C7 C24 SINGLE n 1.424 0.0100 1.424 0.0100 +A7E N8 C7 DOUBLE y 1.352 0.0200 1.352 0.0200 +A7E N9 N8 SINGLE y 1.373 0.0104 1.373 0.0104 +A7E C7 C5 SINGLE y 1.399 0.0100 1.399 0.0100 +A7E "C1'" N9 SINGLE n 1.450 0.0100 1.450 0.0100 A7E N9 C4 SINGLE y 1.357 0.0100 1.357 0.0100 A7E "O4'" "C1'" SINGLE n 1.423 0.0100 1.423 0.0100 -A7E C5 C4 DOUBLE y 1.397 0.0119 1.397 0.0119 -A7E C5 C6 SINGLE y 1.415 0.0101 1.415 0.0101 -A7E C6 N6 SINGLE n 1.339 0.0100 1.339 0.0100 +A7E C5 C4 DOUBLE y 1.390 0.0100 1.390 0.0100 +A7E C5 C6 SINGLE y 1.416 0.0115 1.416 0.0115 +A7E C6 N6 SINGLE n 1.339 0.0104 1.339 0.0104 A7E N3 C4 SINGLE y 1.348 0.0100 1.348 0.0100 -A7E C6 N1 DOUBLE y 1.347 0.0100 1.347 0.0100 -A7E C2 N3 DOUBLE y 1.330 0.0100 1.330 0.0100 +A7E C6 N1 DOUBLE y 1.348 0.0100 1.348 0.0100 +A7E C2 N3 DOUBLE y 1.329 0.0100 1.329 0.0100 A7E N1 C2 SINGLE y 1.339 0.0100 1.339 0.0100 -A7E P OP3 SINGLE n 1.517 0.0192 1.517 0.0192 -A7E "C5'" H3 SINGLE n 1.089 0.0100 0.989 0.0200 -A7E "C5'" H4 SINGLE n 1.089 0.0100 0.989 0.0200 -A7E "C4'" H5 SINGLE n 1.089 0.0100 0.981 0.0200 -A7E "C1'" H6 SINGLE n 1.089 0.0100 0.980 0.0100 -A7E C25 H7 SINGLE n 1.048 0.0100 0.944 0.0200 -A7E N6 H8 SINGLE n 1.016 0.0100 0.877 0.0200 -A7E N6 H9 SINGLE n 1.016 0.0100 0.877 0.0200 -A7E C2 H10 SINGLE n 1.082 0.0130 0.945 0.0200 -A7E "C2'" H11 SINGLE n 1.089 0.0100 0.980 0.0100 -A7E "O2'" H12 SINGLE n 0.970 0.0120 0.849 0.0200 -A7E "C3'" H13 SINGLE n 1.089 0.0100 0.992 0.0200 -A7E "O3'" H14 SINGLE n 0.970 0.0120 0.849 0.0200 +A7E P OP3 SINGLE n 1.521 0.0200 1.521 0.0200 +A7E "C5'" H3 SINGLE n 1.092 0.0100 0.991 0.0200 +A7E "C5'" H4 SINGLE n 1.092 0.0100 0.991 0.0200 +A7E "C4'" H5 SINGLE n 1.092 0.0100 0.990 0.0200 +A7E "C1'" H6 SINGLE n 1.092 0.0100 0.980 0.0100 +A7E C25 H7 SINGLE n 1.044 0.0220 0.923 0.0200 +A7E N6 H8 SINGLE n 1.013 0.0120 0.880 0.0200 +A7E N6 H9 SINGLE n 1.013 0.0120 0.880 0.0200 +A7E C2 H10 SINGLE n 1.085 0.0150 0.946 0.0200 +A7E "C2'" H11 SINGLE n 1.092 0.0100 0.980 0.0100 +A7E "O2'" H12 SINGLE n 0.972 0.0180 0.839 0.0200 +A7E "C3'" H13 SINGLE n 1.092 0.0100 0.991 0.0200 +A7E "O3'" H14 SINGLE n 0.972 0.0180 0.839 0.0200 loop_ _chem_comp_angle.comp_id @@ -114,72 +157,72 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -A7E OP2 P OP1 112.864 1.69 -A7E OP2 P "O5'" 105.808 2.07 -A7E OP2 P OP3 112.864 1.69 -A7E OP1 P "O5'" 105.808 2.07 -A7E OP1 P OP3 112.864 1.69 -A7E "O5'" P OP3 105.808 2.07 -A7E P "O5'" "C5'" 118.783 1.50 -A7E "O5'" "C5'" "C4'" 109.342 1.50 -A7E "O5'" "C5'" H3 109.845 1.50 -A7E "O5'" "C5'" H4 109.845 1.50 -A7E "C4'" "C5'" H3 109.624 1.50 -A7E "C4'" "C5'" H4 109.624 1.50 -A7E H3 "C5'" H4 108.472 1.50 -A7E "C3'" "C4'" "C5'" 116.008 1.52 -A7E "C3'" "C4'" "O4'" 105.388 1.50 -A7E "C3'" "C4'" H5 109.363 1.86 -A7E "C5'" "C4'" "O4'" 109.123 1.50 -A7E "C5'" "C4'" H5 108.268 1.50 -A7E "O4'" "C4'" H5 108.947 1.50 +A7E OP2 P OP1 112.951 3.00 +A7E OP2 P "O5'" 105.989 3.00 +A7E OP2 P OP3 112.951 3.00 +A7E OP1 P "O5'" 105.989 3.00 +A7E OP1 P OP3 112.951 3.00 +A7E "O5'" P OP3 105.989 3.00 +A7E P "O5'" "C5'" 120.200 3.00 +A7E "O5'" "C5'" "C4'" 109.454 1.61 +A7E "O5'" "C5'" H3 109.882 1.50 +A7E "O5'" "C5'" H4 109.882 1.50 +A7E "C4'" "C5'" H3 109.589 1.50 +A7E "C4'" "C5'" H4 109.589 1.50 +A7E H3 "C5'" H4 108.471 1.50 +A7E "C3'" "C4'" "C5'" 115.288 1.50 +A7E "C3'" "C4'" "O4'" 105.318 1.50 +A7E "C3'" "C4'" H5 109.322 2.54 +A7E "C5'" "C4'" "O4'" 109.154 1.50 +A7E "C5'" "C4'" H5 108.351 1.59 +A7E "O4'" "C4'" H5 109.120 1.50 A7E "C4'" "O4'" "C1'" 109.911 1.50 -A7E "C2'" "C1'" N9 112.665 1.50 +A7E "C2'" "C1'" N9 114.338 1.50 A7E "C2'" "C1'" "O4'" 106.535 1.50 A7E "C2'" "C1'" H6 108.918 1.50 -A7E N9 "C1'" "O4'" 110.127 1.50 -A7E N9 "C1'" H6 109.152 1.50 +A7E N9 "C1'" "O4'" 109.081 1.50 +A7E N9 "C1'" H6 108.889 1.50 A7E "O4'" "C1'" H6 108.939 1.50 -A7E N8 N9 "C1'" 121.640 1.50 -A7E N8 N9 C4 110.277 1.50 -A7E "C1'" N9 C4 128.084 1.50 -A7E C7 N8 N9 106.990 1.58 -A7E C24 C7 N8 122.578 1.64 -A7E C24 C7 C5 128.063 1.71 -A7E N8 C7 C5 109.358 1.50 -A7E C25 C24 C7 177.524 1.50 +A7E N8 N9 "C1'" 121.956 1.50 +A7E N8 N9 C4 110.079 1.50 +A7E "C1'" N9 C4 127.966 2.00 +A7E C7 N8 N9 106.878 3.00 +A7E C24 C7 N8 123.860 3.00 +A7E C24 C7 C5 126.639 1.50 +A7E N8 C7 C5 109.501 1.50 +A7E C25 C24 C7 180.000 3.00 A7E C24 C25 H7 180.000 3.00 -A7E C7 C5 C4 106.273 1.50 -A7E C7 C5 C6 136.970 2.28 -A7E C4 C5 C6 116.756 1.50 -A7E C5 C6 N6 122.847 1.50 -A7E C5 C6 N1 119.312 1.50 -A7E N6 C6 N1 117.841 1.50 -A7E C6 N6 H8 119.737 1.50 -A7E C6 N6 H9 119.737 1.50 -A7E H8 N6 H9 120.527 1.88 -A7E C6 N1 C2 118.178 1.50 -A7E N3 C2 N1 129.406 1.50 -A7E N3 C2 H10 115.318 1.50 -A7E N1 C2 H10 115.275 1.50 -A7E C4 N3 C2 111.277 1.50 -A7E N9 C4 C5 107.102 1.50 -A7E N9 C4 N3 127.828 1.50 -A7E C5 C4 N3 125.071 1.50 -A7E "C3'" "C2'" "O2'" 112.782 2.45 +A7E C7 C5 C4 106.461 3.00 +A7E C7 C5 C6 136.740 3.00 +A7E C4 C5 C6 116.800 1.50 +A7E C5 C6 N6 122.670 1.50 +A7E C5 C6 N1 119.364 1.50 +A7E N6 C6 N1 117.966 1.50 +A7E C6 N6 H8 119.917 3.00 +A7E C6 N6 H9 119.917 3.00 +A7E H8 N6 H9 120.166 3.00 +A7E C6 N1 C2 118.138 1.50 +A7E N3 C2 N1 129.269 1.50 +A7E N3 C2 H10 115.397 1.50 +A7E N1 C2 H10 115.334 1.50 +A7E C4 N3 C2 111.273 1.50 +A7E N9 C4 C5 107.082 1.50 +A7E N9 C4 N3 127.762 1.50 +A7E C5 C4 N3 125.156 1.50 +A7E "C3'" "C2'" "O2'" 112.677 3.00 A7E "C3'" "C2'" "C1'" 101.518 1.50 -A7E "C3'" "C2'" H11 110.596 1.51 -A7E "O2'" "C2'" "C1'" 108.605 1.50 -A7E "O2'" "C2'" H11 110.448 1.97 +A7E "C3'" "C2'" H11 110.788 1.91 +A7E "O2'" "C2'" "C1'" 108.605 2.02 +A7E "O2'" "C2'" H11 110.904 1.50 A7E "C1'" "C2'" H11 111.026 1.50 -A7E "C2'" "O2'" H12 109.103 2.13 -A7E "O3'" "C3'" "C2'" 111.581 2.83 -A7E "O3'" "C3'" "C4'" 111.281 2.46 -A7E "O3'" "C3'" H13 110.380 1.67 -A7E "C2'" "C3'" "C4'" 102.602 1.50 -A7E "C2'" "C3'" H13 110.504 1.75 -A7E "C4'" "C3'" H13 110.452 2.54 -A7E "C3'" "O3'" H14 108.744 3.00 +A7E "C2'" "O2'" H12 109.217 3.00 +A7E "O3'" "C3'" "C2'" 111.671 3.00 +A7E "O3'" "C3'" "C4'" 110.713 3.00 +A7E "O3'" "C3'" H13 110.541 2.08 +A7E "C2'" "C3'" "C4'" 102.593 1.50 +A7E "C2'" "C3'" H13 110.454 1.85 +A7E "C4'" "C3'" H13 110.577 3.00 +A7E "C3'" "O3'" H14 109.389 3.00 loop_ _chem_comp_tor.comp_id @@ -191,35 +234,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -A7E C2e-nyu0 "C4'" "O4'" "C1'" "C2'" 340.700 6.300 1 -A7E C2e-nyu1 "O4'" "C1'" "C2'" "C3'" 32.800 4.900 1 -A7E C2e-nyu2 "C1'" "C2'" "C3'" "C4'" 326.9 3.600 1 -A7E C2e-nyu3 "C2'" "C3'" "C4'" "O4'" 22.600 4.500 1 -A7E C2e-nyu4 "C3'" "C4'" "O4'" "C1'" 357.700 6.100 1 -A7E C3e-nyu0 "C4'" "O4'" "C1'" "C2'" 2.8 6.100 1 -A7E C3e-nyu1 "O4'" "C1'" "C2'" "C3'" 335.00 4.900 1 -A7E C3e-nyu2 "C1'" "C2'" "C3'" "C4'" 35.9 2.800 1 -A7E C3e-nyu3 "C2'" "C3'" "C4'" "O4'" 324.700 3.100 1 -A7E C3e-nyu4 "C3'" "C4'" "O4'" "C1'" 20.500 5.100 1 -A7E alpha "C5'" "O5'" P OP3 -60.000 10.00 3 -A7E beta P "O5'" "C5'" "C4'" 180.000 10.00 3 -A7E epsi "C4'" "C3'" "O3'" H14 180.000 10.00 3 -A7E gamma "O5'" "C5'" "C4'" "C3'" 180.000 10.00 3 -A7E other_tor_2 C25 C24 C7 N8 90.000 10.0 1 -A7E const_18 C4 C5 C7 C24 180.000 10.0 2 -A7E other_tor_1 C7 C24 C25 H7 180.000 10.0 1 -A7E const_28 C7 C5 C6 N6 0.000 10.0 2 -A7E const_sp2_sp2_1 N9 C4 C5 C7 0.000 5.0 2 -A7E sp2_sp2_1 C5 C6 N6 H8 180.000 5.0 2 -A7E const_12 N6 C6 N1 C2 180.000 10.0 2 -A7E const_sp2_sp2_9 N3 C2 N1 C6 0.000 5.0 2 -A7E const_sp2_sp2_7 N1 C2 N3 C4 0.000 5.0 2 -A7E const_sp2_sp2_6 N9 C4 N3 C2 180.000 5.0 2 -A7E sp3_sp3_49 "C3'" "C2'" "O2'" H12 180.000 10.0 3 -A7E sp2_sp3_1 N8 N9 "C1'" "C2'" 150.000 10.0 6 -A7E const_21 C5 C4 N9 N8 0.000 10.0 2 -A7E const_14 C7 N8 N9 "C1'" 180.000 10.0 2 -A7E const_16 C24 C7 N8 N9 180.000 10.0 2 +A7E sp3_sp3_1 "C5'" "O5'" P OP2 -60.000 10.0 3 +A7E const_0 C4 C5 C7 C24 180.000 0.0 1 +A7E const_1 C7 C5 C6 N6 0.000 0.0 1 +A7E const_2 N9 C4 C5 C7 0.000 0.0 1 +A7E sp2_sp2_1 C5 C6 N6 H8 180.000 5.0 2 +A7E const_3 N6 C6 N1 C2 180.000 0.0 1 +A7E const_4 N3 C2 N1 C6 0.000 0.0 1 +A7E const_5 N1 C2 N3 C4 0.000 0.0 1 +A7E const_6 N9 C4 N3 C2 180.000 0.0 1 +A7E sp3_sp3_2 "C3'" "C2'" "O2'" H12 180.000 10.0 3 +A7E sp3_sp3_3 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +A7E sp3_sp3_4 "C2'" "C3'" "O3'" H14 180.000 10.0 3 +A7E sp3_sp3_5 "C4'" "C5'" "O5'" P 180.000 10.0 3 +A7E sp3_sp3_6 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +A7E sp3_sp3_7 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +A7E sp3_sp3_8 "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 +A7E sp3_sp3_9 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +A7E sp3_sp3_10 N9 "C1'" "C2'" "O2'" 60.000 10.0 3 +A7E sp2_sp3_1 N8 N9 "C1'" "C2'" 150.000 20.0 6 +A7E const_7 C5 C4 N9 N8 0.000 0.0 1 +A7E const_8 C7 N8 N9 "C1'" 180.000 0.0 1 +A7E const_9 C24 C7 N8 N9 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -229,11 +265,11 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -A7E chir_1 P "O5'" OP2 OP3 both -A7E chir_2 "C4'" "O4'" "C3'" "C5'" negative -A7E chir_3 "C1'" "O4'" N9 "C2'" negative -A7E chir_4 "C2'" "O2'" "C1'" "C3'" negative -A7E chir_5 "C3'" "O3'" "C4'" "C2'" positive +A7E chir_1 "C4'" "O4'" "C3'" "C5'" negative +A7E chir_2 "C1'" "O4'" N9 "C2'" negative +A7E chir_3 "C2'" "O2'" "C1'" "C3'" negative +A7E chir_4 "C3'" "O3'" "C4'" "C2'" positive +A7E chir_5 P "O5'" OP2 OP3 both loop_ _chem_comp_plane_atom.comp_id @@ -241,22 +277,50 @@ _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd A7E plan-1 "C1'" 0.020 -A7E plan-1 C2 0.020 A7E plan-1 C24 0.020 A7E plan-1 C4 0.020 A7E plan-1 C5 0.020 A7E plan-1 C6 0.020 A7E plan-1 C7 0.020 -A7E plan-1 H10 0.020 -A7E plan-1 N1 0.020 A7E plan-1 N3 0.020 -A7E plan-1 N6 0.020 A7E plan-1 N8 0.020 A7E plan-1 N9 0.020 +A7E plan-2 C2 0.020 +A7E plan-2 C4 0.020 +A7E plan-2 C5 0.020 A7E plan-2 C6 0.020 -A7E plan-2 H8 0.020 -A7E plan-2 H9 0.020 +A7E plan-2 C7 0.020 +A7E plan-2 H10 0.020 +A7E plan-2 N1 0.020 +A7E plan-2 N3 0.020 A7E plan-2 N6 0.020 +A7E plan-2 N9 0.020 +A7E plan-3 C6 0.020 +A7E plan-3 H8 0.020 +A7E plan-3 H9 0.020 +A7E plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +A7E ring-1 N9 YES +A7E ring-1 N8 YES +A7E ring-1 C7 YES +A7E ring-1 C5 YES +A7E ring-1 C4 YES +A7E ring-2 C5 YES +A7E ring-2 C6 YES +A7E ring-2 N1 YES +A7E ring-2 C2 YES +A7E ring-2 N3 YES +A7E ring-2 C4 YES +A7E ring-3 C4' NO +A7E ring-3 O4' NO +A7E ring-3 C1' NO +A7E ring-3 C2' NO +A7E ring-3 C3' NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -264,23 +328,23 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -A7E SMILES ACDLabs 12.01 O=P(O)(O)OCC3OC(n2nc(C#C)c1c(ncnc12)N)C(O)C3O -A7E InChI InChI 1.03 InChI=1S/C12H14N5O7P/c1-2-5-7-10(13)14-4-15-11(7)17(16-5)12-9(19)8(18)6(24-12)3-23-25(20,21)22/h1,4,6,8-9,12,18-19H,3H2,(H2,13,14,15)(H2,20,21,22)/t6-,8-,9-,12-/m1/s1 +A7E SMILES ACDLabs 12.01 "O=P(O)(O)OCC3OC(n2nc(C#C)c1c(ncnc12)N)C(O)C3O" +A7E InChI InChI 1.03 "InChI=1S/C12H14N5O7P/c1-2-5-7-10(13)14-4-15-11(7)17(16-5)12-9(19)8(18)6(24-12)3-23-25(20,21)22/h1,4,6,8-9,12,18-19H,3H2,(H2,13,14,15)(H2,20,21,22)/t6-,8-,9-,12-/m1/s1" A7E InChIKey InChI 1.03 HCACDNLXBUUHEH-WOUKDFQISA-N -A7E SMILES_CANONICAL CACTVS 3.385 Nc1ncnc2n(nc(C#C)c12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O -A7E SMILES CACTVS 3.385 Nc1ncnc2n(nc(C#C)c12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O -A7E SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C#Cc1c2c(ncnc2n(n1)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N -A7E SMILES "OpenEye OEToolkits" 1.7.6 C#Cc1c2c(ncnc2n(n1)C3C(C(C(O3)COP(=O)(O)O)O)O)N +A7E SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(nc(C#C)c12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O" +A7E SMILES CACTVS 3.385 "Nc1ncnc2n(nc(C#C)c12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O" +A7E SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C#Cc1c2c(ncnc2n(n1)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N" +A7E SMILES "OpenEye OEToolkits" 1.7.6 "C#Cc1c2c(ncnc2n(n1)C3C(C(C(O3)COP(=O)(O)O)O)O)N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -A7E acedrg 243 "dictionary generator" -A7E acedrg_database 11 "data source" -A7E rdkit 2017.03.2 "Chemoinformatics tool" -A7E refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +A7E acedrg 326 "dictionary generator" +A7E acedrg_database 12 "data source" +A7E rdkit 2023.03.3 "Chemoinformatics tool" +A7E servalcat 0.4.120 'optimization tool' loop_ _chem_comp_alias.comp_id diff --git a/a/A7Z.cif b/a/A7Z.cif index 0a0c23d3d..dc77f45a1 100644 --- a/a/A7Z.cif +++ b/a/A7Z.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,115 +7,164 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -A7Z A7Z "4-[4-(3-methoxyphenyl)-1-(prop-2-yn-1-yl)-1H-imidazol-5-yl]phenyl sulfurofluoridate" NON-POLYMER 42 27 . -# +A7Z A7Z "4-[4-(3-methoxyphenyl)-1-(prop-2-yn-1-yl)-1H-imidazol-5-yl]phenyl sulfurofluoridate" NON-POLYMER 42 27 . + data_comp_A7Z -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -A7Z S S S3 0 -14.754 99.099 18.290 -A7Z O2 O O 0 -15.999 98.364 18.268 -A7Z O3 O O 0 -14.711 100.125 19.307 -A7Z O1 O O2 0 -13.632 98.038 18.696 -A7Z C16 C CR6 0 -13.054 97.210 17.698 -A7Z C15 C CR16 0 -11.775 97.472 17.261 -A7Z C14 C CR16 0 -11.214 96.662 16.285 -A7Z C23 C CR16 0 -13.785 96.161 17.185 -A7Z C24 C CR16 0 -13.219 95.354 16.211 -A7Z C13 C CR6 0 -11.924 95.589 15.744 -A7Z C8 C CR5 0 -11.322 94.723 14.701 -A7Z NZ N NR5 0 -10.294 93.826 14.964 -A7Z C9 C CH2 0 -9.647 93.581 16.249 -A7Z C10 C CSP 0 -8.603 94.560 16.571 -A7Z C11 C CSP 0 -7.745 95.320 16.829 -A7Z C12 C CR15 0 -9.996 93.209 13.791 -A7Z N1 N NRD5 0 -10.749 93.639 12.806 -A7Z C7 C CR5 0 -11.591 94.593 13.357 -A7Z C3 C CR6 0 -12.579 95.281 12.507 -A7Z C2 C CR16 0 -12.611 96.681 12.435 -A7Z C4 C CR16 0 -13.499 94.552 11.755 -A7Z C5 C CR16 0 -14.426 95.202 10.956 -A7Z C6 C CR16 0 -14.455 96.583 10.886 -A7Z C1 C CR6 0 -13.544 97.323 11.633 -A7Z OZ O O2 0 -13.569 98.694 11.565 -A7Z CZ C CH3 0 -14.688 99.371 12.131 -A7Z F1 F F 0 -14.487 99.727 16.895 -A7Z H3 H H 0 -11.284 98.191 17.617 -A7Z H4 H H 0 -10.337 96.840 15.986 -A7Z H5 H H 0 -14.658 95.990 17.491 -A7Z H6 H H 0 -13.718 94.635 15.859 -A7Z H7 H H 0 -9.240 92.679 16.229 -A7Z H8 H H 0 -10.332 93.596 16.963 -A7Z H9 H H 0 -7.016 95.888 17.050 -A7Z H10 H H 0 -9.332 92.556 13.701 -A7Z H11 H H 0 -11.994 97.192 12.937 -A7Z H12 H H 0 -13.491 93.613 11.792 -A7Z H13 H H 0 -15.040 94.701 10.455 -A7Z H14 H H 0 -15.088 97.019 10.342 -A7Z H15 H H 0 -14.814 99.080 13.049 -A7Z H16 H H 0 -15.485 99.168 11.614 -A7Z H17 H H 0 -14.528 100.329 12.114 +A7Z S S1 S S3 0 3.589 -2.299 -3.385 +A7Z O2 O1 O O 0 3.058 -3.389 -2.653 +A7Z O3 O2 O O 0 2.784 -1.934 -4.493 +A7Z O1 O3 O O 0 3.656 -1.022 -2.382 +A7Z C16 C1 C CR6 0 2.636 -0.377 -1.711 +A7Z C15 C2 C CR16 0 1.304 -0.713 -1.804 +A7Z C14 C3 C CR16 0 0.379 0.023 -1.086 +A7Z C23 C4 C CR16 0 3.054 0.663 -0.917 +A7Z C24 C5 C CR16 0 2.112 1.387 -0.210 +A7Z C13 C6 C CR6 0 0.762 1.055 -0.238 +A7Z C8 C7 C CR5 0 -0.268 1.840 0.494 +A7Z NZ N1 N NH0 0 -0.415 3.247 0.382 +A7Z C9 C8 C CH2 0 0.385 4.262 -0.302 +A7Z C10 C9 C CSP 0 -0.061 4.511 -1.676 +A7Z C11 C10 C CSP 0 -0.427 4.717 -2.771 +A7Z C12 C11 C CR15 0 -1.510 3.572 1.099 +A7Z N1 N2 N N20 0 -2.110 2.531 1.610 +A7Z C7 C12 C CR5 0 -1.369 1.423 1.225 +A7Z C3 C13 C CR6 0 -1.817 0.083 1.675 +A7Z C2 C14 C CR16 0 -0.915 -0.967 1.902 +A7Z C4 C15 C CR16 0 -3.153 -0.114 2.021 +A7Z C5 C16 C CR16 0 -3.591 -1.339 2.469 +A7Z C6 C17 C CR16 0 -2.710 -2.383 2.647 +A7Z C1 C18 C CR6 0 -1.358 -2.199 2.360 +A7Z OZ O4 O O 0 -0.321 -3.106 2.466 +A7Z CZ C19 C CH3 0 -0.540 -4.458 2.886 +A7Z F1 F1 F F 0 5.006 -2.638 -3.865 +A7Z H3 H3 H H 0 1.018 -1.423 -2.349 +A7Z H4 H4 H H 0 -0.532 -0.213 -1.142 +A7Z H5 H5 H H 0 3.966 0.887 -0.857 +A7Z H6 H6 H H 0 2.405 2.084 0.349 +A7Z H7 H7 H H 0 1.333 3.988 -0.317 +A7Z H8 H8 H H 0 0.325 5.109 0.207 +A7Z H9 H9 H H 0 -0.726 4.885 -3.660 +A7Z H10 H10 H H 0 -1.812 4.453 1.214 +A7Z H11 H11 H H 0 -0.001 -0.851 1.704 +A7Z H12 H12 H H 0 -3.778 0.577 1.891 +A7Z H13 H13 H H 0 -4.502 -1.464 2.664 +A7Z H14 H14 H H 0 -3.028 -3.212 2.966 +A7Z H15 H15 H H 0 -0.907 -4.464 3.785 +A7Z H16 H16 H H 0 0.303 -4.939 2.879 +A7Z H17 H17 H H 0 -1.163 -4.890 2.278 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +A7Z S S(OC[6a])(F)(O)2 +A7Z O2 O(SFOO) +A7Z O3 O(SFOO) +A7Z O1 O(C[6a]C[6a]2)(SFOO) +A7Z C16 C[6a](C[6a]C[6a]H)2(OS){1|C<3>,2|H<1>} +A7Z C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +A7Z C14 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,1|O<2>,2|C<3>} +A7Z C23 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +A7Z C24 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,1|O<2>,2|C<3>} +A7Z C13 C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|C<4>,1|N<2>,2|H<1>,3|C<3>} +A7Z C8 C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C){3|H<1>,4|C<3>} +A7Z NZ N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CCHH){3|C<3>} +A7Z C9 C(N[5a]C[5a]2)(CC)(H)2 +A7Z C10 C(CN[5a]HH)(CH) +A7Z C11 C(CC)(H) +A7Z C12 C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|C<3>} +A7Z N1 N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H){1|C<4>,3|C<3>} +A7Z C7 C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,3|H<1>,4|C<3>} +A7Z C3 C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|H<1>,1|N<3>,1|O<2>,3|C<3>} +A7Z C2 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]O)(H){1|N<2>,2|C<3>,2|H<1>} +A7Z C4 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +A7Z C5 C[6a](C[6a]C[6a]H)2(H){1|O<2>,2|C<3>} +A7Z C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +A7Z C1 C[6a](C[6a]C[6a]H)2(OC){1|H<1>,2|C<3>} +A7Z OZ O(C[6a]C[6a]2)(CH3) +A7Z CZ C(OC[6a])(H)3 +A7Z F1 F(SO3) +A7Z H3 H(C[6a]C[6a]2) +A7Z H4 H(C[6a]C[6a]2) +A7Z H5 H(C[6a]C[6a]2) +A7Z H6 H(C[6a]C[6a]2) +A7Z H7 H(CN[5a]CH) +A7Z H8 H(CN[5a]CH) +A7Z H9 H(CC) +A7Z H10 H(C[5a]N[5a]2) +A7Z H11 H(C[6a]C[6a]2) +A7Z H12 H(C[6a]C[6a]2) +A7Z H13 H(C[6a]C[6a]2) +A7Z H14 H(C[6a]C[6a]2) +A7Z H15 H(CHHO) +A7Z H16 H(CHHO) +A7Z H17 H(CHHO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -A7Z C5 C6 DOUBLE y 1.380 0.0100 1.380 0.0100 -A7Z C4 C5 SINGLE y 1.383 0.0100 1.383 0.0100 -A7Z C6 C1 SINGLE y 1.386 0.0109 1.386 0.0109 -A7Z OZ CZ SINGLE n 1.424 0.0117 1.424 0.0117 -A7Z C3 C4 DOUBLE y 1.391 0.0100 1.391 0.0100 -A7Z C1 OZ SINGLE n 1.372 0.0100 1.372 0.0100 -A7Z C2 C1 DOUBLE y 1.382 0.0112 1.382 0.0112 -A7Z C3 C2 SINGLE y 1.398 0.0100 1.398 0.0100 -A7Z C7 C3 SINGLE n 1.474 0.0100 1.474 0.0100 -A7Z N1 C7 SINGLE y 1.387 0.0100 1.387 0.0100 -A7Z C12 N1 DOUBLE y 1.311 0.0100 1.311 0.0100 -A7Z C8 C7 DOUBLE y 1.378 0.0100 1.378 0.0100 -A7Z NZ C12 SINGLE y 1.355 0.0146 1.355 0.0146 -A7Z C8 NZ SINGLE y 1.387 0.0122 1.387 0.0122 -A7Z C13 C8 SINGLE n 1.482 0.0100 1.482 0.0100 -A7Z NZ C9 SINGLE n 1.458 0.0100 1.458 0.0100 -A7Z C24 C13 DOUBLE y 1.392 0.0100 1.392 0.0100 -A7Z C23 C24 SINGLE y 1.382 0.0103 1.382 0.0103 -A7Z C14 C13 SINGLE y 1.392 0.0100 1.392 0.0100 -A7Z C16 C23 DOUBLE y 1.374 0.0111 1.374 0.0111 -A7Z C15 C14 DOUBLE y 1.382 0.0103 1.382 0.0103 -A7Z C9 C10 SINGLE n 1.467 0.0137 1.467 0.0137 -A7Z C16 C15 SINGLE y 1.374 0.0111 1.374 0.0111 -A7Z O1 C16 SINGLE n 1.420 0.0157 1.420 0.0157 -A7Z C10 C11 TRIPLE n 1.174 0.0100 1.174 0.0100 -A7Z S O1 SINGLE n 1.597 0.0200 1.597 0.0200 -A7Z S O2 DOUBLE n 1.445 0.0158 1.445 0.0158 -A7Z S O3 DOUBLE n 1.445 0.0158 1.445 0.0158 -A7Z S F1 SINGLE n 1.552 0.0200 1.552 0.0200 -A7Z C15 H3 SINGLE n 1.082 0.0130 0.941 0.0179 -A7Z C14 H4 SINGLE n 1.082 0.0130 0.944 0.0149 -A7Z C23 H5 SINGLE n 1.082 0.0130 0.941 0.0179 -A7Z C24 H6 SINGLE n 1.082 0.0130 0.944 0.0149 -A7Z C9 H7 SINGLE n 1.089 0.0100 0.990 0.0100 -A7Z C9 H8 SINGLE n 1.089 0.0100 0.990 0.0100 -A7Z C11 H9 SINGLE n 1.048 0.0100 0.950 0.0200 -A7Z C12 H10 SINGLE n 1.082 0.0130 0.936 0.0108 -A7Z C2 H11 SINGLE n 1.082 0.0130 0.945 0.0200 -A7Z C4 H12 SINGLE n 1.082 0.0130 0.940 0.0143 -A7Z C5 H13 SINGLE n 1.082 0.0130 0.938 0.0149 -A7Z C6 H14 SINGLE n 1.082 0.0130 0.942 0.0163 -A7Z CZ H15 SINGLE n 1.089 0.0100 0.971 0.0157 -A7Z CZ H16 SINGLE n 1.089 0.0100 0.971 0.0157 -A7Z CZ H17 SINGLE n 1.089 0.0100 0.971 0.0157 +A7Z C5 C6 DOUBLE y 1.380 0.0103 1.380 0.0103 +A7Z C4 C5 SINGLE y 1.378 0.0100 1.378 0.0100 +A7Z C6 C1 SINGLE y 1.385 0.0121 1.385 0.0121 +A7Z OZ CZ SINGLE n 1.424 0.0142 1.424 0.0142 +A7Z C3 C4 DOUBLE y 1.392 0.0100 1.392 0.0100 +A7Z C1 OZ SINGLE n 1.372 0.0108 1.372 0.0108 +A7Z C2 C1 DOUBLE y 1.384 0.0100 1.384 0.0100 +A7Z C3 C2 SINGLE y 1.391 0.0184 1.391 0.0184 +A7Z C7 C3 SINGLE n 1.473 0.0100 1.473 0.0100 +A7Z N1 C7 SINGLE y 1.387 0.0100 1.387 0.0100 +A7Z C12 N1 DOUBLE y 1.311 0.0100 1.311 0.0100 +A7Z C8 C7 DOUBLE y 1.374 0.0100 1.374 0.0100 +A7Z NZ C12 SINGLE y 1.355 0.0200 1.355 0.0200 +A7Z C8 NZ SINGLE y 1.389 0.0155 1.389 0.0155 +A7Z C13 C8 SINGLE n 1.478 0.0100 1.478 0.0100 +A7Z NZ C9 SINGLE n 1.458 0.0100 1.458 0.0100 +A7Z C24 C13 DOUBLE y 1.388 0.0100 1.388 0.0100 +A7Z C23 C24 SINGLE y 1.382 0.0100 1.382 0.0100 +A7Z C14 C13 SINGLE y 1.388 0.0100 1.388 0.0100 +A7Z C16 C23 DOUBLE y 1.375 0.0100 1.375 0.0100 +A7Z C15 C14 DOUBLE y 1.382 0.0100 1.382 0.0100 +A7Z C9 C10 SINGLE n 1.466 0.0151 1.466 0.0151 +A7Z C16 C15 SINGLE y 1.375 0.0100 1.375 0.0100 +A7Z O1 C16 SINGLE n 1.372 0.0143 1.372 0.0143 +A7Z C10 C11 TRIPLE n 1.173 0.0100 1.173 0.0100 +A7Z S O1 SINGLE n 1.615 0.0200 1.615 0.0200 +A7Z S O2 DOUBLE n 1.417 0.0200 1.417 0.0200 +A7Z S O3 DOUBLE n 1.417 0.0200 1.417 0.0200 +A7Z S F1 SINGLE n 1.533 0.0200 1.533 0.0200 +A7Z C15 H3 SINGLE n 1.085 0.0150 0.941 0.0175 +A7Z C14 H4 SINGLE n 1.085 0.0150 0.942 0.0143 +A7Z C23 H5 SINGLE n 1.085 0.0150 0.941 0.0175 +A7Z C24 H6 SINGLE n 1.085 0.0150 0.942 0.0143 +A7Z C9 H7 SINGLE n 1.092 0.0100 0.990 0.0100 +A7Z C9 H8 SINGLE n 1.092 0.0100 0.990 0.0100 +A7Z C11 H9 SINGLE n 1.044 0.0220 0.953 0.0200 +A7Z C12 H10 SINGLE n 1.085 0.0150 0.938 0.0110 +A7Z C2 H11 SINGLE n 1.085 0.0150 0.943 0.0126 +A7Z C4 H12 SINGLE n 1.085 0.0150 0.941 0.0141 +A7Z C5 H13 SINGLE n 1.085 0.0150 0.940 0.0147 +A7Z C6 H14 SINGLE n 1.085 0.0150 0.945 0.0200 +A7Z CZ H15 SINGLE n 1.092 0.0100 0.971 0.0159 +A7Z CZ H16 SINGLE n 1.092 0.0100 0.971 0.0159 +A7Z CZ H17 SINGLE n 1.092 0.0100 0.971 0.0159 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -124,77 +172,78 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -A7Z O1 S O2 103.826 2.59 -A7Z O1 S O3 103.826 2.59 -A7Z O1 S F1 109.471 3.00 -A7Z O2 S O3 112.844 1.54 -A7Z O2 S F1 109.270 1.50 -A7Z O3 S F1 109.270 1.50 -A7Z C16 O1 S 119.564 1.78 -A7Z C23 C16 C15 121.776 1.50 -A7Z C23 C16 O1 119.112 1.80 -A7Z C15 C16 O1 119.112 1.80 -A7Z C14 C15 C16 119.372 1.50 -A7Z C14 C15 H3 120.032 1.50 -A7Z C16 C15 H3 120.596 1.50 -A7Z C13 C14 C15 120.841 1.50 -A7Z C13 C14 H4 119.716 1.50 -A7Z C15 C14 H4 119.443 1.50 -A7Z C24 C23 C16 119.372 1.50 -A7Z C24 C23 H5 120.032 1.50 -A7Z C16 C23 H5 120.596 1.50 -A7Z C13 C24 C23 120.841 1.50 -A7Z C13 C24 H6 119.716 1.50 -A7Z C23 C24 H6 119.443 1.50 -A7Z C8 C13 C24 121.101 1.50 -A7Z C8 C13 C14 121.101 1.50 -A7Z C24 C13 C14 117.799 1.50 -A7Z C7 C8 NZ 106.265 1.50 -A7Z C7 C8 C13 131.627 1.50 -A7Z NZ C8 C13 122.108 1.50 -A7Z C12 NZ C8 107.305 1.50 -A7Z C12 NZ C9 126.668 1.50 -A7Z C8 NZ C9 126.027 1.90 -A7Z NZ C9 C10 113.261 1.66 -A7Z NZ C9 H7 108.702 1.50 -A7Z NZ C9 H8 108.702 1.50 -A7Z C10 C9 H7 108.803 1.50 -A7Z C10 C9 H8 108.803 1.50 -A7Z H7 C9 H8 108.315 1.50 -A7Z C9 C10 C11 177.813 1.50 -A7Z C10 C11 H9 178.434 3.00 -A7Z N1 C12 NZ 111.310 1.50 -A7Z N1 C12 H10 124.591 1.50 -A7Z NZ C12 H10 124.099 1.54 -A7Z C7 N1 C12 105.340 1.50 -A7Z C3 C7 N1 119.978 1.50 -A7Z C3 C7 C8 130.242 1.50 -A7Z N1 C7 C8 109.780 1.50 -A7Z C4 C3 C2 118.604 1.50 -A7Z C4 C3 C7 120.792 1.70 -A7Z C2 C3 C7 120.604 1.50 -A7Z C1 C2 C3 120.166 1.50 -A7Z C1 C2 H11 119.887 1.50 -A7Z C3 C2 H11 119.947 1.50 -A7Z C5 C4 C3 120.740 1.50 -A7Z C5 C4 H12 119.707 1.50 -A7Z C3 C4 H12 119.553 1.50 -A7Z C6 C5 C4 121.022 1.50 -A7Z C6 C5 H13 119.405 1.50 -A7Z C4 C5 H13 119.573 1.50 -A7Z C5 C6 C1 119.377 1.50 -A7Z C5 C6 H14 120.346 1.50 -A7Z C1 C6 H14 120.277 1.50 -A7Z C6 C1 OZ 119.386 3.00 -A7Z C6 C1 C2 120.092 1.50 -A7Z OZ C1 C2 120.522 3.00 -A7Z CZ OZ C1 117.529 1.50 -A7Z OZ CZ H15 109.428 1.50 -A7Z OZ CZ H16 109.428 1.50 -A7Z OZ CZ H17 109.428 1.50 -A7Z H15 CZ H16 109.509 1.50 -A7Z H15 CZ H17 109.509 1.50 -A7Z H16 CZ H17 109.509 1.50 +A7Z O1 S O2 107.053 3.00 +A7Z O1 S O3 107.053 3.00 +A7Z O1 S F1 109.471 3.00 +A7Z O2 S O3 112.558 3.00 +A7Z O2 S F1 109.967 3.00 +A7Z O3 S F1 109.967 3.00 +A7Z C16 O1 S 119.771 3.00 +A7Z C23 C16 C15 122.092 1.50 +A7Z C23 C16 O1 118.952 3.00 +A7Z C15 C16 O1 118.952 3.00 +A7Z C14 C15 C16 118.705 1.50 +A7Z C14 C15 H3 120.361 1.50 +A7Z C16 C15 H3 120.934 1.50 +A7Z C13 C14 C15 121.173 1.50 +A7Z C13 C14 H4 119.544 1.50 +A7Z C15 C14 H4 119.283 1.50 +A7Z C24 C23 C16 118.705 1.50 +A7Z C24 C23 H5 120.361 1.50 +A7Z C16 C23 H5 120.934 1.50 +A7Z C13 C24 C23 121.173 1.50 +A7Z C13 C24 H6 119.544 1.50 +A7Z C23 C24 H6 119.283 1.50 +A7Z C8 C13 C24 120.922 1.63 +A7Z C8 C13 C14 120.922 1.63 +A7Z C24 C13 C14 118.156 1.50 +A7Z C7 C8 NZ 105.835 1.50 +A7Z C7 C8 C13 131.477 2.49 +A7Z NZ C8 C13 122.688 1.50 +A7Z C12 NZ C8 106.978 1.50 +A7Z C12 NZ C9 126.870 1.68 +A7Z C8 NZ C9 126.152 3.00 +A7Z NZ C9 C10 113.275 2.72 +A7Z NZ C9 H7 108.699 1.50 +A7Z NZ C9 H8 108.699 1.50 +A7Z C10 C9 H7 108.808 1.50 +A7Z C10 C9 H8 108.808 1.50 +A7Z H7 C9 H8 108.298 2.00 +A7Z C9 C10 C11 180.000 3.00 +A7Z C10 C11 H9 180.000 3.00 +A7Z N1 C12 NZ 112.121 1.50 +A7Z N1 C12 H10 123.936 1.50 +A7Z NZ C12 H10 123.942 1.50 +A7Z C7 N1 C12 105.313 1.50 +A7Z C3 C7 N1 120.282 1.50 +A7Z C3 C7 C8 129.966 1.50 +A7Z N1 C7 C8 109.752 1.50 +A7Z C4 C3 C2 119.198 1.50 +A7Z C4 C3 C7 120.494 2.50 +A7Z C2 C3 C7 120.308 1.59 +A7Z C1 C2 C3 119.726 1.50 +A7Z C1 C2 H11 120.060 1.50 +A7Z C3 C2 H11 120.214 1.50 +A7Z C5 C4 C3 120.704 1.50 +A7Z C5 C4 H12 119.717 1.50 +A7Z C3 C4 H12 119.579 1.50 +A7Z C6 C5 C4 120.898 1.50 +A7Z C6 C5 H13 119.455 1.50 +A7Z C4 C5 H13 119.647 1.50 +A7Z C5 C6 C1 119.425 1.50 +A7Z C5 C6 H14 120.348 1.50 +A7Z C1 C6 H14 120.227 1.50 +A7Z C6 C1 OZ 119.962 3.00 +A7Z C6 C1 C2 120.049 1.50 +A7Z OZ C1 C2 119.989 3.00 +A7Z CZ OZ C1 117.513 1.50 +A7Z OZ CZ H15 109.437 1.50 +A7Z OZ CZ H16 109.437 1.50 +A7Z OZ CZ H17 109.437 1.50 +A7Z H15 CZ H16 109.501 1.55 +A7Z H15 CZ H17 109.501 1.55 +A7Z H16 CZ H17 109.501 1.55 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -205,32 +254,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -A7Z sp3_sp3_8 O2 S O1 C16 90.000 10.0 3 -A7Z const_58 C7 C8 NZ C9 180.000 10.0 2 -A7Z const_sp2_sp2_3 C3 C7 C8 NZ 180.000 5.0 2 -A7Z sp2_sp3_2 C12 NZ C9 C10 -90.000 10.0 6 -A7Z const_10 N1 C12 NZ C9 180.000 10.0 2 -A7Z sp3_sp3_5 C11 C10 C9 NZ 180.000 10.0 3 -A7Z other_tor_1 C9 C10 C11 H9 180.000 10.0 1 -A7Z const_sp2_sp2_7 NZ C12 N1 C7 0.000 5.0 2 -A7Z const_sp2_sp2_6 C3 C7 N1 C12 180.000 5.0 2 -A7Z sp2_sp2_4 C4 C3 C7 N1 0.000 5.0 2 -A7Z const_53 C1 C2 C3 C4 0.000 10.0 2 -A7Z const_33 C2 C3 C4 C5 0.000 10.0 2 -A7Z const_51 OZ C1 C2 C3 180.000 10.0 2 -A7Z const_37 C3 C4 C5 C6 0.000 10.0 2 -A7Z const_41 C4 C5 C6 C1 0.000 10.0 2 -A7Z const_47 OZ C1 C6 C5 180.000 10.0 2 -A7Z sp2_sp2_1 C6 C1 OZ CZ 180.000 5.0 2 -A7Z sp3_sp3_2 H15 CZ OZ C1 -60.000 10.0 3 -A7Z sp2_sp2_11 C23 C16 O1 S 180.000 5.0 2 -A7Z const_62 C14 C15 C16 O1 180.000 10.0 2 -A7Z const_15 O1 C16 C23 C24 180.000 10.0 2 -A7Z const_29 C13 C14 C15 C16 0.000 10.0 2 -A7Z const_27 C8 C13 C14 C15 180.000 10.0 2 -A7Z const_17 C16 C23 C24 C13 0.000 10.0 2 -A7Z const_23 C8 C13 C24 C23 180.000 10.0 2 -A7Z sp2_sp2_7 C24 C13 C8 C7 180.000 5.0 2 +A7Z sp2_sp3_1 O2 S O1 C16 90.000 20.0 3 +A7Z const_0 C7 C8 NZ C9 180.000 0.0 1 +A7Z const_1 C3 C7 C8 NZ 180.000 0.0 1 +A7Z sp2_sp3_2 C12 NZ C9 C10 -90.000 20.0 6 +A7Z const_2 N1 C12 NZ C9 180.000 0.0 1 +A7Z const_3 NZ C12 N1 C7 0.000 0.0 1 +A7Z const_4 C3 C7 N1 C12 180.000 0.0 1 +A7Z sp2_sp2_1 C4 C3 C7 N1 0.000 5.0 2 +A7Z const_5 C1 C2 C3 C4 0.000 0.0 1 +A7Z const_6 C2 C3 C4 C5 0.000 0.0 1 +A7Z const_7 OZ C1 C2 C3 180.000 0.0 1 +A7Z const_8 C3 C4 C5 C6 0.000 0.0 1 +A7Z const_9 C4 C5 C6 C1 0.000 0.0 1 +A7Z const_10 OZ C1 C6 C5 180.000 0.0 1 +A7Z sp2_sp2_2 C6 C1 OZ CZ 180.000 5.0 2 +A7Z sp2_sp3_3 H15 CZ OZ C1 -60.000 20.0 3 +A7Z sp2_sp2_3 C23 C16 O1 S 180.000 5.0 2 +A7Z const_11 C14 C15 C16 O1 180.000 0.0 1 +A7Z const_12 O1 C16 C23 C24 180.000 0.0 1 +A7Z const_13 C13 C14 C15 C16 0.000 0.0 1 +A7Z const_14 C8 C13 C14 C15 180.000 0.0 1 +A7Z const_15 C16 C23 C24 C13 0.000 0.0 1 +A7Z const_16 C8 C13 C24 C23 180.000 0.0 1 +A7Z sp2_sp2_4 C24 C13 C8 C7 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -239,64 +287,90 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -A7Z chir_1 S F1 O2 O3 both +A7Z chir_1 S F1 O2 O3 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -A7Z plan-1 C12 0.020 -A7Z plan-1 C13 0.020 -A7Z plan-1 C3 0.020 -A7Z plan-1 C7 0.020 -A7Z plan-1 C8 0.020 -A7Z plan-1 C9 0.020 -A7Z plan-1 H10 0.020 -A7Z plan-1 N1 0.020 -A7Z plan-1 NZ 0.020 -A7Z plan-2 C1 0.020 -A7Z plan-2 C2 0.020 -A7Z plan-2 C3 0.020 -A7Z plan-2 C4 0.020 -A7Z plan-2 C5 0.020 -A7Z plan-2 C6 0.020 -A7Z plan-2 C7 0.020 -A7Z plan-2 H11 0.020 -A7Z plan-2 H12 0.020 -A7Z plan-2 H13 0.020 -A7Z plan-2 H14 0.020 -A7Z plan-2 OZ 0.020 -A7Z plan-3 C13 0.020 -A7Z plan-3 C14 0.020 -A7Z plan-3 C15 0.020 -A7Z plan-3 C16 0.020 -A7Z plan-3 C23 0.020 -A7Z plan-3 C24 0.020 -A7Z plan-3 C8 0.020 -A7Z plan-3 H3 0.020 -A7Z plan-3 H4 0.020 -A7Z plan-3 H5 0.020 -A7Z plan-3 H6 0.020 -A7Z plan-3 O1 0.020 +A7Z plan-1 C12 0.020 +A7Z plan-1 C13 0.020 +A7Z plan-1 C3 0.020 +A7Z plan-1 C7 0.020 +A7Z plan-1 C8 0.020 +A7Z plan-1 C9 0.020 +A7Z plan-1 H10 0.020 +A7Z plan-1 N1 0.020 +A7Z plan-1 NZ 0.020 +A7Z plan-2 C1 0.020 +A7Z plan-2 C2 0.020 +A7Z plan-2 C3 0.020 +A7Z plan-2 C4 0.020 +A7Z plan-2 C5 0.020 +A7Z plan-2 C6 0.020 +A7Z plan-2 C7 0.020 +A7Z plan-2 H11 0.020 +A7Z plan-2 H12 0.020 +A7Z plan-2 H13 0.020 +A7Z plan-2 H14 0.020 +A7Z plan-2 OZ 0.020 +A7Z plan-3 C13 0.020 +A7Z plan-3 C14 0.020 +A7Z plan-3 C15 0.020 +A7Z plan-3 C16 0.020 +A7Z plan-3 C23 0.020 +A7Z plan-3 C24 0.020 +A7Z plan-3 C8 0.020 +A7Z plan-3 H3 0.020 +A7Z plan-3 H4 0.020 +A7Z plan-3 H5 0.020 +A7Z plan-3 H6 0.020 +A7Z plan-3 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +A7Z ring-1 C8 YES +A7Z ring-1 NZ YES +A7Z ring-1 C12 YES +A7Z ring-1 N1 YES +A7Z ring-1 C7 YES +A7Z ring-2 C3 YES +A7Z ring-2 C2 YES +A7Z ring-2 C4 YES +A7Z ring-2 C5 YES +A7Z ring-2 C6 YES +A7Z ring-2 C1 YES +A7Z ring-3 C16 YES +A7Z ring-3 C15 YES +A7Z ring-3 C14 YES +A7Z ring-3 C23 YES +A7Z ring-3 C24 YES +A7Z ring-3 C13 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -A7Z SMILES ACDLabs 12.01 S(=O)(F)(=O)Oc1ccc(cc1)c2n(CC#C)cnc2c3cc(ccc3)OC -A7Z InChI InChI 1.03 InChI=1S/C19H15FN2O4S/c1-3-11-22-13-21-18(15-5-4-6-17(12-15)25-2)19(22)14-7-9-16(10-8-14)26-27(20,23)24/h1,4-10,12-13H,11H2,2H3 -A7Z InChIKey InChI 1.03 UQAHOPRAUGLTTO-UHFFFAOYSA-N -A7Z SMILES_CANONICAL CACTVS 3.385 COc1cccc(c1)c2ncn(CC#C)c2c3ccc(O[S](F)(=O)=O)cc3 -A7Z SMILES CACTVS 3.385 COc1cccc(c1)c2ncn(CC#C)c2c3ccc(O[S](F)(=O)=O)cc3 -A7Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 COc1cccc(c1)c2c(n(cn2)CC#C)c3ccc(cc3)OS(=O)(=O)F -A7Z SMILES "OpenEye OEToolkits" 2.0.6 COc1cccc(c1)c2c(n(cn2)CC#C)c3ccc(cc3)OS(=O)(=O)F +A7Z SMILES ACDLabs 12.01 "S(=O)(F)(=O)Oc1ccc(cc1)c2n(CC#C)cnc2c3cc(ccc3)OC" +A7Z InChI InChI 1.03 "InChI=1S/C19H15FN2O4S/c1-3-11-22-13-21-18(15-5-4-6-17(12-15)25-2)19(22)14-7-9-16(10-8-14)26-27(20,23)24/h1,4-10,12-13H,11H2,2H3" +A7Z InChIKey InChI 1.03 UQAHOPRAUGLTTO-UHFFFAOYSA-N +A7Z SMILES_CANONICAL CACTVS 3.385 "COc1cccc(c1)c2ncn(CC#C)c2c3ccc(O[S](F)(=O)=O)cc3" +A7Z SMILES CACTVS 3.385 "COc1cccc(c1)c2ncn(CC#C)c2c3ccc(O[S](F)(=O)=O)cc3" +A7Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cccc(c1)c2c(n(cn2)CC#C)c3ccc(cc3)OS(=O)(=O)F" +A7Z SMILES "OpenEye OEToolkits" 2.0.6 "COc1cccc(c1)c2c(n(cn2)CC#C)c3ccc(cc3)OS(=O)(=O)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -A7Z acedrg 243 "dictionary generator" -A7Z acedrg_database 11 "data source" -A7Z rdkit 2017.03.2 "Chemoinformatics tool" -A7Z refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +A7Z acedrg 326 "dictionary generator" +A7Z acedrg_database 12 "data source" +A7Z rdkit 2023.03.3 "Chemoinformatics tool" +A7Z servalcat 0.4.120 'optimization tool' diff --git a/a/A86.cif b/a/A86.cif index 9fc429156..8d9ba111f 100644 --- a/a/A86.cif +++ b/a/A86.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,243 +7,356 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -A86 A86 "(3S,3'S,5R,5'R,6S,6'R,8'R)-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,5',6,6',7,8-hexahydro-5,6-epoxy-beta,beta-caroten-3'-yl acetate" NON-POLYMER 106 48 . -# +A86 A86 "(3S,3'S,5R,5'R,6S,6'R,8'R)-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,5',6,6',7,8-hexahydro-5,6-epoxy-beta,beta-caroten-3'-yl acetate" NON-POLYMER 106 48 . + data_comp_A86 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -A86 C C CH3 0 -28.610 -20.655 26.040 -A86 O O O 0 -19.271 -11.759 29.562 -A86 C1 C C 0 -29.490 -19.457 25.915 -A86 C10 C C1 0 -21.830 -13.472 27.826 -A86 C11 C C 0 -21.165 -12.542 28.600 -A86 C12 C CH3 0 -21.904 -11.469 29.358 -A86 C13 C C 0 -19.764 -12.514 28.713 -A86 C14 C CH2 0 -18.827 -13.362 27.877 -A86 C15 C CT 0 -17.345 -13.033 27.936 -A86 C16 C CT 0 -16.494 -13.817 28.994 -A86 C17 C CH2 0 -15.255 -13.023 29.455 -A86 C18 C CH1 0 -14.562 -12.231 28.362 -A86 C19 C CH2 0 -15.504 -11.202 27.762 -A86 C2 C C1 0 -28.914 -18.165 25.983 -A86 C20 C CT 0 -16.849 -11.759 27.358 -A86 C21 C CH3 0 -17.770 -10.749 26.727 -A86 C22 C CH3 0 -15.988 -15.135 28.389 -A86 C23 C CH3 0 -17.222 -14.157 30.305 -A86 C24 C C1 0 -30.874 -19.656 25.727 -A86 C25 C C1 0 -31.513 -20.550 24.885 -A86 C26 C C1 0 -32.882 -20.736 24.714 -A86 C27 C C 0 -33.584 -21.652 23.905 -A86 C28 C CH3 0 -32.815 -22.661 23.099 -A86 C29 C C1 0 -35.069 -21.630 23.806 -A86 C3 C C1 0 -27.590 -17.777 26.165 -A86 C30 C CSP 0 -35.762 -22.500 23.121 -A86 C31 C CR6 0 -36.384 -23.424 22.446 -A86 C32 C CT 0 -36.718 -24.767 23.131 -A86 C33 C CH2 0 -37.783 -25.576 22.361 -A86 C34 C CH1 0 -37.720 -25.501 20.850 -A86 C35 C CH2 0 -37.762 -24.059 20.388 -A86 C36 C CT 0 -36.661 -23.163 20.951 -A86 C37 C CH3 0 -35.382 -23.258 20.130 -A86 C38 C C 0 -36.355 -27.441 20.312 -A86 C39 C CH3 0 -37.088 -28.047 19.164 -A86 C4 C C1 0 -27.035 -16.504 26.234 -A86 C40 C CH3 0 -35.434 -25.602 23.275 -A86 C41 C CH3 0 -37.262 -24.520 24.550 -A86 C5 C C1 0 -25.715 -16.109 26.432 -A86 C6 C C 0 -25.146 -14.812 26.489 -A86 C7 C CH3 0 -26.022 -13.623 26.279 -A86 C8 C C1 0 -23.775 -14.598 26.748 -A86 C9 C C1 0 -23.191 -13.679 27.604 -A86 O1 O O2 0 -16.739 -13.001 26.615 -A86 O2 O OH1 0 -13.418 -11.570 28.904 -A86 O3 O OH1 0 -37.185 -21.821 20.809 -A86 O4 O O2 0 -36.487 -26.090 20.328 -A86 O5 O O 0 -35.719 -28.042 21.128 -A86 H1 H H 0 -29.149 -21.449 26.173 -A86 H2 H H 0 -28.016 -20.544 26.797 -A86 H3 H H 0 -28.084 -20.756 25.232 -A86 H4 H H 0 -21.297 -14.090 27.358 -A86 H5 H H 0 -22.834 -11.457 29.104 -A86 H6 H H 0 -21.516 -10.603 29.158 -A86 H7 H H 0 -21.836 -11.639 30.309 -A86 H8 H H 0 -19.115 -13.285 26.945 -A86 H9 H H 0 -18.958 -14.298 28.129 -A86 H10 H H 0 -14.612 -13.652 29.850 -A86 H11 H H 0 -15.531 -12.400 30.162 -A86 H12 H H 0 -14.262 -12.849 27.651 -A86 H13 H H 0 -15.080 -10.807 26.976 -A86 H14 H H 0 -15.644 -10.487 28.411 -A86 H15 H H 0 -29.515 -17.444 25.893 -A86 H16 H H 0 -18.341 -11.188 26.090 -A86 H17 H H 0 -17.251 -10.076 26.278 -A86 H18 H H 0 -18.308 -10.336 27.407 -A86 H19 H H 0 -15.325 -14.951 27.704 -A86 H20 H H 0 -16.729 -15.624 27.995 -A86 H21 H H 0 -15.582 -15.680 29.084 -A86 H22 H H 0 -16.592 -14.539 30.938 -A86 H23 H H 0 -17.926 -14.803 30.134 -A86 H24 H H 0 -17.608 -13.355 30.687 -A86 H25 H H 0 -31.444 -19.109 26.243 -A86 H26 H H 0 -30.936 -21.091 24.374 -A86 H27 H H 0 -33.416 -20.159 25.234 -A86 H28 H H 0 -33.385 -23.403 22.856 -A86 H29 H H 0 -32.072 -22.996 23.622 -A86 H30 H H 0 -32.477 -22.241 22.294 -A86 H31 H H 0 -35.535 -20.953 24.284 -A86 H32 H H 0 -26.967 -18.476 26.260 -A86 H33 H H 0 -38.675 -25.257 22.641 -A86 H34 H H 0 -37.718 -26.523 22.632 -A86 H35 H H 0 -38.505 -25.984 20.470 -A86 H36 H H 0 -38.637 -23.681 20.647 -A86 H37 H H 0 -37.719 -24.044 19.403 -A86 H38 H H 0 -35.597 -23.363 19.189 -A86 H39 H H 0 -34.857 -24.018 20.427 -A86 H40 H H 0 -34.863 -22.446 20.249 -A86 H41 H H 0 -36.603 -28.825 18.845 -A86 H42 H H 0 -37.166 -27.398 18.445 -A86 H43 H H 0 -37.975 -28.317 19.453 -A86 H44 H H 0 -27.658 -15.806 26.130 -A86 H45 H H 0 -34.804 -25.134 23.847 -A86 H46 H H 0 -35.029 -25.737 22.405 -A86 H47 H H 0 -35.644 -26.464 23.669 -A86 H48 H H 0 -37.675 -25.332 24.887 -A86 H49 H H 0 -37.927 -23.812 24.525 -A86 H50 H H 0 -36.540 -24.260 25.144 -A86 H51 H H 0 -25.113 -16.825 26.549 -A86 H52 H H 0 -26.587 -13.769 25.506 -A86 H53 H H 0 -25.478 -12.835 26.132 -A86 H54 H H 0 -26.578 -13.488 27.062 -A86 H55 H H 0 -23.174 -15.152 26.277 -A86 H56 H H 0 -23.800 -13.134 28.067 -A86 H57 H H 0 -12.801 -12.132 29.011 -A86 H58 H H 0 -37.268 -21.637 19.983 +A86 C C1 C CH3 0 -0.811 -1.829 0.789 +A86 O O1 O O 0 10.765 -0.407 -5.914 +A86 C1 C2 C C 0 -1.155 -0.395 0.407 +A86 C10 C3 C C1 0 7.604 0.262 -4.333 +A86 C11 C4 C C 0 8.801 0.494 -5.008 +A86 C12 C5 C CH3 0 9.033 1.722 -5.877 +A86 C13 C6 C C 0 9.996 -0.439 -4.949 +A86 C14 C7 C CH2 0 10.326 -1.533 -3.937 +A86 C15 C8 C CT 0 10.964 -1.179 -2.572 +A86 C16 C9 C CT 0 10.188 -1.607 -1.265 +A86 C17 C10 C CH2 0 10.947 -1.203 0.031 +A86 C18 C11 C CH1 0 11.671 0.146 0.051 +A86 C19 C12 C CH2 0 12.629 0.262 -1.124 +A86 C2 C13 C C1 0 -0.219 0.417 -0.338 +A86 C20 C14 C CT 0 12.170 -0.288 -2.464 +A86 C21 C15 C CH3 0 12.987 0.259 -3.616 +A86 C22 C16 C CH3 0 10.003 -3.141 -1.161 +A86 C23 C17 C CH3 0 8.773 -0.985 -1.181 +A86 C24 C18 C C1 0 -2.435 0.212 0.702 +A86 C25 C19 C C1 0 -3.633 -0.393 1.182 +A86 C26 C20 C C1 0 -4.832 0.328 1.454 +A86 C27 C21 C C 0 -6.115 -0.170 1.868 +A86 C28 C22 C CH3 0 -6.395 -1.659 2.063 +A86 C29 C23 C C1 0 -7.240 0.795 2.109 +A86 C3 C24 C C1 0 1.054 0.067 -0.874 +A86 C30 C25 C CSP 0 -8.459 0.472 2.452 +A86 C31 C26 C CR6 0 -9.678 0.119 2.768 +A86 C32 C27 C CT 0 -10.866 0.591 1.896 +A86 C33 C28 C CH2 0 -12.173 -0.145 2.287 +A86 C34 C29 C CH1 0 -12.473 -0.338 3.774 +A86 C35 C30 C CH2 0 -11.254 -0.499 4.671 +A86 C36 C31 C CT 0 -9.909 -0.797 3.997 +A86 C37 C32 C CH3 0 -8.800 -0.701 5.043 +A86 C38 C33 C C 0 -14.513 0.956 4.279 +A86 C39 C34 C CH3 0 -14.928 2.251 4.888 +A86 C4 C35 C C1 0 1.898 0.879 -1.635 +A86 C40 C36 C CH3 0 -10.584 0.286 0.405 +A86 C41 C37 C CH3 0 -11.044 2.124 2.040 +A86 C5 C38 C C1 0 3.158 0.497 -2.179 +A86 C6 C39 C C 0 4.076 1.245 -3.015 +A86 C7 C40 C CH3 0 3.776 2.636 -3.556 +A86 C8 C41 C C1 0 5.319 0.578 -3.339 +A86 C9 C42 C C1 0 6.434 1.045 -4.099 +A86 O1 O2 O O2 0 12.309 -1.731 -2.523 +A86 O2 O3 O OH1 0 10.780 1.274 0.020 +A86 O3 O4 O OH1 0 -9.964 -2.187 3.582 +A86 O4 O5 O O 0 -13.161 0.861 4.268 +A86 O5 O6 O O 0 -15.263 0.125 3.849 +A86 H1 H1 H H 0 -1.424 -2.154 1.463 +A86 H2 H2 H H 0 0.090 -1.864 1.143 +A86 H3 H3 H H 0 -0.868 -2.396 0.005 +A86 H4 H4 H H 0 7.561 -0.621 -4.005 +A86 H5 H5 H H 0 8.336 2.377 -5.730 +A86 H6 H6 H H 0 9.031 1.461 -6.811 +A86 H7 H7 H H 0 9.889 2.117 -5.657 +A86 H8 H8 H H 0 9.498 -2.030 -3.783 +A86 H9 H9 H H 0 10.922 -2.172 -4.384 +A86 H10 H10 H H 0 11.620 -1.894 0.213 +A86 H11 H11 H H 0 10.320 -1.221 0.785 +A86 H12 H12 H H 0 12.200 0.201 0.881 +A86 H13 H13 H H 0 12.855 1.233 -1.238 +A86 H14 H14 H H 0 13.477 -0.210 -0.875 +A86 H15 H15 H H 0 -0.487 1.313 -0.490 +A86 H16 H16 H H 0 12.725 1.170 -3.795 +A86 H17 H17 H H 0 12.873 -0.288 -4.401 +A86 H18 H18 H H 0 13.925 0.245 -3.389 +A86 H19 H19 H H 0 9.619 -3.379 -0.297 +A86 H20 H20 H H 0 10.865 -3.583 -1.258 +A86 H21 H21 H H 0 9.410 -3.455 -1.865 +A86 H22 H22 H H 0 8.206 -1.350 -1.881 +A86 H23 H23 H H 0 8.834 -0.022 -1.296 +A86 H24 H24 H H 0 8.363 -1.177 -0.318 +A86 H25 H25 H H 0 -2.480 1.150 0.568 +A86 H26 H26 H H 0 -3.633 -1.323 1.324 +A86 H27 H27 H H 0 -4.784 1.269 1.349 +A86 H28 H28 H H 0 -7.216 -1.793 2.555 +A86 H29 H29 H H 0 -5.666 -2.064 2.557 +A86 H30 H30 H H 0 -6.469 -2.090 1.198 +A86 H31 H31 H H 0 -7.050 1.720 2.003 +A86 H32 H32 H H 0 1.387 -0.800 -0.711 +A86 H33 H33 H H 0 -12.939 0.331 1.881 +A86 H34 H34 H H 0 -12.155 -1.045 1.878 +A86 H35 H35 H H 0 -13.061 -1.135 3.887 +A86 H36 H36 H H 0 -11.157 0.326 5.206 +A86 H37 H37 H H 0 -11.447 -1.229 5.308 +A86 H38 H38 H H 0 -7.974 -1.052 4.678 +A86 H39 H39 H H 0 -9.040 -1.218 5.830 +A86 H40 H40 H H 0 -8.669 0.227 5.297 +A86 H41 H41 H H 0 -15.895 2.304 4.909 +A86 H42 H42 H H 0 -14.577 2.984 4.361 +A86 H43 H43 H H 0 -14.582 2.310 5.791 +A86 H44 H44 H H 0 1.586 1.757 -1.782 +A86 H45 H45 H H 0 -11.359 0.513 -0.138 +A86 H46 H46 H H 0 -10.385 -0.659 0.296 +A86 H47 H47 H H 0 -9.822 0.803 0.093 +A86 H48 H48 H H 0 -10.245 2.582 1.728 +A86 H49 H49 H H 0 -11.187 2.351 2.972 +A86 H50 H50 H H 0 -11.808 2.425 1.519 +A86 H51 H51 H H 0 3.437 -0.383 -1.961 +A86 H52 H52 H H 0 2.841 2.850 -3.435 +A86 H53 H53 H H 0 3.984 2.668 -4.502 +A86 H54 H54 H H 0 4.316 3.290 -3.088 +A86 H55 H55 H H 0 5.407 -0.301 -2.995 +A86 H56 H56 H H 0 6.405 1.913 -4.464 +A86 H57 H57 H H 0 10.319 1.306 0.724 +A86 H58 H58 H H 0 -10.327 -2.302 2.828 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +A86 C C(CCC)(H)3 +A86 O O(CCC) +A86 C1 C(CH3)(CCH)2 +A86 C10 C(CCC)(CCH)(H) +A86 C11 C(CH3)(CCH)(CCO) +A86 C12 C(CCC)(H)3 +A86 C13 C(CC[3,6]HH)(CCC)(O) +A86 C14 C(C[3,6]C[3,6]C[6]O[3])(CCO)(H)2 +A86 C15 C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CC)(O[3]C[3,6])(CCHH){1|C<4>,4|H<1>} +A86 C16 C[6](C[3,6]C[3,6]O[3]C)(C[6]C[6]HH)(CH3)2{1|H<1>,1|O<2>,2|C<4>} +A86 C17 C[6](C[6]C[3,6]CC)(C[6]C[6]HO)(H)2{1|O<2>,2|C<4>,2|H<1>} +A86 C18 C[6](C[6]C[3,6]HH)(C[6]C[6]HH)(OH)(H){1|O<2>,4|C<4>} +A86 C19 C[6](C[3,6]C[3,6]O[3]C)(C[6]C[6]HO)(H)2{2|C<4>,2|H<1>} +A86 C2 C(CCC)(CCH)(H) +A86 C20 C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(CH3){1|H<1>,1|O<2>,3|C<4>} +A86 C21 C(C[3,6]C[3,6]C[6]O[3])(H)3 +A86 C22 C(C[6]C[3,6]C[6]C)(H)3 +A86 C23 C(C[6]C[3,6]C[6]C)(H)3 +A86 C24 C(CCC)(CCH)(H) +A86 C25 C(CCH)2(H) +A86 C26 C(CCC)(CCH)(H) +A86 C27 C(CH3)(CCH)2 +A86 C28 C(CCC)(H)3 +A86 C29 C(CC[6])(CCC)(H) +A86 C3 C(CCH)2(H) +A86 C30 C(C[6]C[6]2)(CCH) +A86 C31 C[6](C[6]C[6]CC)(C[6]C[6]CO)(CC){1|C<4>,4|H<1>} +A86 C32 C[6](C[6]C[6]HH)(C[6]C[6]C)(CH3)2{1|H<1>,2|C<4>,2|O<2>} +A86 C33 C[6](C[6]C[6]CC)(C[6]C[6]HO)(H)2{1|C<2>,1|C<4>,2|H<1>} +A86 C34 C[6](C[6]C[6]HH)2(OC)(H){1|C<3>,1|O<2>,3|C<4>} +A86 C35 C[6](C[6]C[6]CO)(C[6]C[6]HO)(H)2{1|C<2>,1|C<4>,2|H<1>} +A86 C36 C[6](C[6]C[6]HH)(C[6]C[6]C)(CH3)(OH){1|H<1>,1|O<2>,3|C<4>} +A86 C37 C(C[6]C[6]2O)(H)3 +A86 C38 C(OC[6])(CH3)(O) +A86 C39 C(COO)(H)3 +A86 C4 C(CCH)2(H) +A86 C40 C(C[6]C[6]2C)(H)3 +A86 C41 C(C[6]C[6]2C)(H)3 +A86 C5 C(CCC)(CCH)(H) +A86 C6 C(CH3)(CCH)2 +A86 C7 C(CCC)(H)3 +A86 C8 C(CCC)(CCH)(H) +A86 C9 C(CCH)2(H) +A86 O1 O[3](C[3,6]C[3,6]C[6]C)2{2|H<1>,4|C<4>} +A86 O2 O(C[6]C[6]2H)(H) +A86 O3 O(C[6]C[6]2C)(H) +A86 O4 O(C[6]C[6]2H)(CCO) +A86 O5 O(CCO) +A86 H1 H(CCHH) +A86 H2 H(CCHH) +A86 H3 H(CCHH) +A86 H4 H(CCC) +A86 H5 H(CCHH) +A86 H6 H(CCHH) +A86 H7 H(CCHH) +A86 H8 H(CC[3,6]CH) +A86 H9 H(CC[3,6]CH) +A86 H10 H(C[6]C[6]2H) +A86 H11 H(C[6]C[6]2H) +A86 H12 H(C[6]C[6]2O) +A86 H13 H(C[6]C[3,6]C[6]H) +A86 H14 H(C[6]C[3,6]C[6]H) +A86 H15 H(CCC) +A86 H16 H(CC[3,6]HH) +A86 H17 H(CC[3,6]HH) +A86 H18 H(CC[3,6]HH) +A86 H19 H(CC[6]HH) +A86 H20 H(CC[6]HH) +A86 H21 H(CC[6]HH) +A86 H22 H(CC[6]HH) +A86 H23 H(CC[6]HH) +A86 H24 H(CC[6]HH) +A86 H25 H(CCC) +A86 H26 H(CCC) +A86 H27 H(CCC) +A86 H28 H(CCHH) +A86 H29 H(CCHH) +A86 H30 H(CCHH) +A86 H31 H(CCC) +A86 H32 H(CCC) +A86 H33 H(C[6]C[6]2H) +A86 H34 H(C[6]C[6]2H) +A86 H35 H(C[6]C[6]2O) +A86 H36 H(C[6]C[6]2H) +A86 H37 H(C[6]C[6]2H) +A86 H38 H(CC[6]HH) +A86 H39 H(CC[6]HH) +A86 H40 H(CC[6]HH) +A86 H41 H(CCHH) +A86 H42 H(CCHH) +A86 H43 H(CCHH) +A86 H44 H(CCC) +A86 H45 H(CC[6]HH) +A86 H46 H(CC[6]HH) +A86 H47 H(CC[6]HH) +A86 H48 H(CC[6]HH) +A86 H49 H(CC[6]HH) +A86 H50 H(CC[6]HH) +A86 H51 H(CCC) +A86 H52 H(CCHH) +A86 H53 H(CCHH) +A86 H54 H(CCHH) +A86 H55 H(CCC) +A86 H56 H(CCC) +A86 H57 H(OC[6]) +A86 H58 H(OC[6]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -A86 C38 C39 SINGLE n 1.490 0.0100 1.490 0.0100 -A86 C38 O5 DOUBLE n 1.196 0.0100 1.196 0.0100 -A86 C38 O4 SINGLE n 1.350 0.0200 1.350 0.0200 -A86 C36 C37 SINGLE n 1.519 0.0100 1.519 0.0100 -A86 C35 C36 SINGLE n 1.520 0.0100 1.520 0.0100 -A86 C34 C35 SINGLE n 1.513 0.0100 1.513 0.0100 -A86 C34 O4 SINGLE n 1.460 0.0100 1.460 0.0100 -A86 C36 O3 SINGLE n 1.445 0.0100 1.445 0.0100 -A86 C31 C36 SINGLE n 1.534 0.0100 1.534 0.0100 -A86 C33 C34 SINGLE n 1.511 0.0139 1.511 0.0139 -A86 C30 C31 DOUBLE n 1.301 0.0100 1.301 0.0100 -A86 C31 C32 SINGLE n 1.534 0.0100 1.534 0.0100 -A86 C32 C33 SINGLE n 1.536 0.0100 1.536 0.0100 -A86 C27 C28 SINGLE n 1.483 0.0200 1.483 0.0200 -A86 C29 C30 DOUBLE n 1.305 0.0100 1.305 0.0100 -A86 C27 C29 SINGLE n 1.471 0.0200 1.471 0.0200 -A86 C26 C27 DOUBLE n 1.398 0.0200 1.398 0.0200 -A86 C32 C40 SINGLE n 1.535 0.0109 1.535 0.0109 -A86 C32 C41 SINGLE n 1.535 0.0109 1.535 0.0109 -A86 C25 C26 SINGLE n 1.385 0.0200 1.385 0.0200 -A86 C24 C25 DOUBLE n 1.385 0.0200 1.385 0.0200 -A86 C C1 SINGLE n 1.483 0.0200 1.483 0.0200 -A86 C1 C24 SINGLE n 1.408 0.0200 1.408 0.0200 -A86 C1 C2 DOUBLE n 1.408 0.0200 1.408 0.0200 -A86 C2 C3 SINGLE n 1.385 0.0200 1.385 0.0200 -A86 C3 C4 DOUBLE n 1.391 0.0200 1.391 0.0200 -A86 C4 C5 SINGLE n 1.385 0.0200 1.385 0.0200 -A86 C5 C6 DOUBLE n 1.408 0.0200 1.408 0.0200 -A86 C20 O1 SINGLE n 1.454 0.0100 1.454 0.0100 -A86 C15 O1 SINGLE n 1.453 0.0100 1.453 0.0100 -A86 C6 C8 SINGLE n 1.408 0.0200 1.408 0.0200 -A86 C6 C7 SINGLE n 1.483 0.0200 1.483 0.0200 -A86 C8 C9 DOUBLE n 1.385 0.0200 1.385 0.0200 -A86 C14 C15 SINGLE n 1.507 0.0124 1.507 0.0124 -A86 C13 C14 SINGLE n 1.508 0.0100 1.508 0.0100 -A86 C20 C21 SINGLE n 1.504 0.0100 1.504 0.0100 -A86 C10 C9 SINGLE n 1.385 0.0200 1.385 0.0200 -A86 C10 C11 DOUBLE n 1.349 0.0200 1.349 0.0200 -A86 C15 C20 SINGLE n 1.477 0.0100 1.477 0.0100 -A86 C19 C20 SINGLE n 1.507 0.0100 1.507 0.0100 -A86 C16 C22 SINGLE n 1.533 0.0100 1.533 0.0100 -A86 C15 C16 SINGLE n 1.546 0.0136 1.546 0.0136 -A86 C11 C13 SINGLE n 1.367 0.0200 1.367 0.0200 -A86 O C13 DOUBLE n 1.230 0.0184 1.230 0.0184 -A86 C11 C12 SINGLE n 1.483 0.0200 1.483 0.0200 -A86 C18 C19 SINGLE n 1.517 0.0108 1.517 0.0108 -A86 C16 C23 SINGLE n 1.533 0.0100 1.533 0.0100 -A86 C16 C17 SINGLE n 1.536 0.0100 1.536 0.0100 -A86 C17 C18 SINGLE n 1.516 0.0124 1.516 0.0124 -A86 C18 O2 SINGLE n 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-A86 C33 C34 H35 110.176 1.50 -A86 C36 C35 C34 112.687 1.50 -A86 C36 C35 H36 109.065 1.50 -A86 C36 C35 H37 109.065 1.50 -A86 C34 C35 H36 109.034 1.50 -A86 C34 C35 H37 109.034 1.50 -A86 H36 C35 H37 107.908 1.50 -A86 C37 C36 C35 110.458 1.50 -A86 C37 C36 O3 109.258 1.50 -A86 C37 C36 C31 112.352 1.50 -A86 C35 C36 O3 105.378 1.50 -A86 C35 C36 C31 109.611 1.50 -A86 O3 C36 C31 109.540 1.50 -A86 C36 C37 H38 109.485 1.50 -A86 C36 C37 H39 109.485 1.50 -A86 C36 C37 H40 109.485 1.50 -A86 H38 C37 H39 109.376 1.50 -A86 H38 C37 H40 109.376 1.50 -A86 H39 C37 H40 109.376 1.50 -A86 C39 C38 O5 125.828 1.50 -A86 C39 C38 O4 110.975 1.50 -A86 O5 C38 O4 123.197 1.50 -A86 C38 C39 H41 109.490 1.50 -A86 C38 C39 H42 109.490 1.50 -A86 C38 C39 H43 109.490 1.50 -A86 H41 C39 H42 109.424 1.50 -A86 H41 C39 H43 109.424 1.50 -A86 H42 C39 H43 109.424 1.50 -A86 C3 C4 C5 131.162 3.00 -A86 C3 C4 H44 114.603 1.85 -A86 C5 C4 H44 114.236 2.93 -A86 C32 C40 H45 109.665 1.50 -A86 C32 C40 H46 109.665 1.50 -A86 C32 C40 H47 109.665 1.50 -A86 H45 C40 H46 109.363 1.50 -A86 H45 C40 H47 109.363 1.50 -A86 H46 C40 H47 109.363 1.50 -A86 C32 C41 H48 109.665 1.50 -A86 C32 C41 H49 109.665 1.50 -A86 C32 C41 H50 109.665 1.50 -A86 H48 C41 H49 109.363 1.50 -A86 H48 C41 H50 109.363 1.50 -A86 H49 C41 H50 109.363 1.50 -A86 C4 C5 C6 128.593 1.85 -A86 C4 C5 H51 115.376 2.90 -A86 C6 C5 H51 116.030 1.50 -A86 C5 C6 C8 123.676 3.00 -A86 C5 C6 C7 118.162 1.50 -A86 C8 C6 C7 118.162 1.50 -A86 C6 C7 H52 109.517 1.50 -A86 C6 C7 H53 109.517 1.50 -A86 C6 C7 H54 109.517 1.50 -A86 H52 C7 H53 109.342 1.50 -A86 H52 C7 H54 109.342 1.50 -A86 H53 C7 H54 109.342 1.50 -A86 C6 C8 C9 128.593 1.85 -A86 C6 C8 H55 116.030 1.50 -A86 C9 C8 H55 115.376 2.90 -A86 C8 C9 C10 128.131 3.00 -A86 C8 C9 H56 115.934 2.93 -A86 C10 C9 H56 115.934 2.93 -A86 C20 O1 C15 61.099 1.50 -A86 C18 O2 H57 109.099 3.00 -A86 C36 O3 H58 108.475 1.87 -A86 C38 O4 C34 117.965 1.50 +A86 C1 C H1 109.601 1.50 +A86 C1 C H2 109.601 1.50 +A86 C1 C H3 109.601 1.50 +A86 H1 C H2 109.310 2.16 +A86 H1 C H3 109.310 2.16 +A86 H2 C H3 109.310 2.16 +A86 C C1 C24 120.137 3.00 +A86 C C1 C2 120.137 3.00 +A86 C24 C1 C2 119.727 3.00 +A86 C9 C10 C11 127.579 3.00 +A86 C9 C10 H4 116.709 1.62 +A86 C11 C10 H4 115.712 3.00 +A86 C10 C11 C13 124.016 3.00 +A86 C10 C11 C12 120.310 3.00 +A86 C13 C11 C12 115.674 3.00 +A86 C11 C12 H5 109.478 1.50 +A86 C11 C12 H6 109.478 1.50 +A86 C11 C12 H7 109.478 1.50 +A86 H5 C12 H6 109.310 2.16 +A86 H5 C12 H7 109.310 2.16 +A86 H6 C12 H7 109.310 2.16 +A86 C14 C13 C11 123.097 3.00 +A86 C14 C13 O 118.660 2.69 +A86 C11 C13 O 118.243 2.53 +A86 C15 C14 C13 112.703 3.00 +A86 C15 C14 H8 109.297 1.50 +A86 C15 C14 H9 109.297 1.50 +A86 C13 C14 H8 108.960 1.50 +A86 C13 C14 H9 108.960 1.50 +A86 H8 C14 H9 107.912 1.89 +A86 O1 C15 C14 114.285 2.55 +A86 O1 C15 C20 59.508 1.50 +A86 O1 C15 C16 114.146 3.00 +A86 C14 C15 C20 120.052 3.00 +A86 C14 C15 C16 115.056 3.00 +A86 C20 C15 C16 119.912 3.00 +A86 C22 C16 C15 110.467 3.00 +A86 C22 C16 C23 108.810 3.00 +A86 C22 C16 C17 109.163 3.00 +A86 C15 C16 C23 110.467 3.00 +A86 C15 C16 C17 111.860 3.00 +A86 C23 C16 C17 109.163 3.00 +A86 C16 C17 C18 114.145 2.50 +A86 C16 C17 H10 108.410 1.50 +A86 C16 C17 H11 108.410 1.50 +A86 C18 C17 H10 109.270 1.50 +A86 C18 C17 H11 109.270 1.50 +A86 H10 C17 H11 108.004 1.50 +A86 C19 C18 C17 110.879 1.74 +A86 C19 C18 O2 110.160 3.00 +A86 C19 C18 H12 108.712 1.50 +A86 C17 C18 O2 109.779 3.00 +A86 C17 C18 H12 109.090 1.50 +A86 O2 C18 H12 108.741 1.57 +A86 C20 C19 C18 111.860 3.00 +A86 C20 C19 H13 108.802 1.50 +A86 C20 C19 H14 108.802 1.50 +A86 C18 C19 H13 108.874 1.50 +A86 C18 C19 H14 108.874 1.50 +A86 H13 C19 H14 107.937 1.50 +A86 C1 C2 C3 127.362 1.50 +A86 C1 C2 H15 116.119 3.00 +A86 C3 C2 H15 116.520 1.62 +A86 O1 C20 C21 114.450 3.00 +A86 O1 C20 C15 59.508 1.50 +A86 O1 C20 C19 113.957 2.52 +A86 C21 C20 C15 122.580 1.50 +A86 C21 C20 C19 115.517 1.74 +A86 C15 C20 C19 119.217 1.89 +A86 C20 C21 H16 109.472 1.50 +A86 C20 C21 H17 109.472 1.50 +A86 C20 C21 H18 109.472 1.50 +A86 H16 C21 H17 109.282 3.00 +A86 H16 C21 H18 109.282 3.00 +A86 H17 C21 H18 109.282 3.00 +A86 C16 C22 H19 109.461 1.50 +A86 C16 C22 H20 109.461 1.50 +A86 C16 C22 H21 109.461 1.50 +A86 H19 C22 H20 109.222 1.50 +A86 H19 C22 H21 109.222 1.50 +A86 H20 C22 H21 109.222 1.50 +A86 C16 C23 H22 109.461 1.50 +A86 C16 C23 H23 109.461 1.50 +A86 C16 C23 H24 109.461 1.50 +A86 H22 C23 H23 109.222 1.50 +A86 H22 C23 H24 109.222 1.50 +A86 H23 C23 H24 109.222 1.50 +A86 C25 C24 C1 127.362 1.50 +A86 C25 C24 H25 116.520 1.62 +A86 C1 C24 H25 116.119 3.00 +A86 C26 C25 C24 123.728 1.50 +A86 C26 C25 H26 118.136 3.00 +A86 C24 C25 H26 118.136 3.00 +A86 C27 C26 C25 127.362 1.50 +A86 C27 C26 H27 116.119 3.00 +A86 C25 C26 H27 116.520 1.62 +A86 C28 C27 C29 115.876 1.50 +A86 C28 C27 C26 119.873 3.00 +A86 C29 C27 C26 124.251 3.00 +A86 C27 C28 H28 109.601 1.50 +A86 C27 C28 H29 109.601 1.50 +A86 C27 C28 H30 109.601 1.50 +A86 H28 C28 H29 109.310 2.16 +A86 H28 C28 H30 109.310 2.16 +A86 H29 C28 H30 109.310 2.16 +A86 C30 C29 C27 124.182 1.50 +A86 C30 C29 H31 117.909 1.50 +A86 C27 C29 H31 117.909 1.50 +A86 C2 C3 C4 127.301 3.00 +A86 C2 C3 H32 116.782 3.00 +A86 C4 C3 H32 115.917 3.00 +A86 C31 C30 C29 180.000 3.00 +A86 C36 C31 C30 120.105 1.50 +A86 C36 C31 C32 118.760 1.50 +A86 C30 C31 C32 121.123 1.50 +A86 C31 C32 C33 109.048 1.50 +A86 C31 C32 C40 110.466 1.50 +A86 C31 C32 C41 110.466 1.50 +A86 C33 C32 C40 109.415 1.80 +A86 C33 C32 C41 109.415 1.80 +A86 C40 C32 C41 108.556 1.50 +A86 C34 C33 C32 113.614 1.50 +A86 C34 C33 H33 108.863 1.50 +A86 C34 C33 H34 108.863 1.50 +A86 C32 C33 H33 108.891 1.50 +A86 C32 C33 H34 108.891 1.50 +A86 H33 C33 H34 107.607 1.50 +A86 C35 C34 O4 106.318 1.87 +A86 C35 C34 C33 111.224 1.50 +A86 C35 C34 H35 110.183 1.50 +A86 O4 C34 C33 108.654 3.00 +A86 O4 C34 H35 110.043 1.50 +A86 C33 C34 H35 110.176 1.50 +A86 C36 C35 C34 112.687 1.50 +A86 C36 C35 H36 109.065 1.50 +A86 C36 C35 H37 109.065 1.50 +A86 C34 C35 H36 109.034 1.50 +A86 C34 C35 H37 109.034 1.50 +A86 H36 C35 H37 107.736 1.50 +A86 C37 C36 C35 110.458 1.50 +A86 C37 C36 O3 109.270 1.50 +A86 C37 C36 C31 112.352 1.50 +A86 C35 C36 O3 105.378 1.50 +A86 C35 C36 C31 109.611 1.50 +A86 O3 C36 C31 109.540 1.50 +A86 C36 C37 H38 109.480 1.50 +A86 C36 C37 H39 109.480 1.50 +A86 C36 C37 H40 109.480 1.50 +A86 H38 C37 H39 109.359 1.50 +A86 H38 C37 H40 109.359 1.50 +A86 H39 C37 H40 109.359 1.50 +A86 C39 C38 O5 125.800 1.50 +A86 C39 C38 O4 110.958 1.50 +A86 O5 C38 O4 123.242 1.50 +A86 C38 C39 H41 109.499 1.50 +A86 C38 C39 H42 109.499 1.50 +A86 C38 C39 H43 109.499 1.50 +A86 H41 C39 H42 109.386 2.29 +A86 H41 C39 H43 109.386 2.29 +A86 H42 C39 H43 109.386 2.29 +A86 C3 C4 C5 127.301 3.00 +A86 C3 C4 H44 115.917 3.00 +A86 C5 C4 H44 116.782 3.00 +A86 C32 C40 H45 109.645 1.50 +A86 C32 C40 H46 109.645 1.50 +A86 C32 C40 H47 109.645 1.50 +A86 H45 C40 H46 109.341 1.90 +A86 H45 C40 H47 109.341 1.90 +A86 H46 C40 H47 109.341 1.90 +A86 C32 C41 H48 109.645 1.50 +A86 C32 C41 H49 109.645 1.50 +A86 C32 C41 H50 109.645 1.50 +A86 H48 C41 H49 109.341 1.90 +A86 H48 C41 H50 109.341 1.90 +A86 H49 C41 H50 109.341 1.90 +A86 C4 C5 C6 127.362 1.50 +A86 C4 C5 H51 116.520 1.62 +A86 C6 C5 H51 116.119 3.00 +A86 C5 C6 C8 119.727 3.00 +A86 C5 C6 C7 120.137 3.00 +A86 C8 C6 C7 120.137 3.00 +A86 C6 C7 H52 109.601 1.50 +A86 C6 C7 H53 109.601 1.50 +A86 C6 C7 H54 109.601 1.50 +A86 H52 C7 H53 109.310 2.16 +A86 H52 C7 H54 109.310 2.16 +A86 H53 C7 H54 109.310 2.16 +A86 C6 C8 C9 127.362 1.50 +A86 C6 C8 H55 116.119 3.00 +A86 C9 C8 H55 116.520 1.62 +A86 C8 C9 C10 123.728 1.50 +A86 C8 C9 H56 118.136 3.00 +A86 C10 C9 H56 118.136 3.00 +A86 C20 O1 C15 60.983 1.50 +A86 C18 O2 H57 109.051 3.00 +A86 C36 O3 H58 108.473 2.86 +A86 C38 O4 C34 117.991 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -459,54 +572,53 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -A86 sp2_sp3_25 C24 C1 C H1 0.000 10.0 6 -A86 sp3_sp3_30 C16 C17 C18 H12 180.000 10.0 3 -A86 sp3_sp3_23 O2 C18 C19 H13 60.000 10.0 3 -A86 sp3_sp3_166 C16 C15 C20 C21 180.000 10.0 3 -A86 sp3_sp3_13 H13 C19 C20 C15 180.000 10.0 3 -A86 sp2_sp2_30 H15 C2 C3 H32 180.000 5.0 2 -A86 sp3_sp3_133 C15 C20 C21 H16 60.000 10.0 3 -A86 sp2_sp3_2 C32 C31 C36 C37 120.000 10.0 6 -A86 sp2_sp2_18 H25 C24 C25 H26 180.000 5.0 2 -A86 sp2_sp2_14 H26 C25 C26 H27 180.000 5.0 2 -A86 sp3_sp3_103 C33 C32 C40 H45 180.000 10.0 3 -A86 sp2_sp3_22 C26 C27 C28 H28 180.000 10.0 6 -A86 sp2_sp2_8 C25 C26 C27 C28 0.000 5.0 2 -A86 sp2_sp2_4 C26 C27 C29 H31 0.000 5.0 2 -A86 sp2_sp2_34 H32 C3 C4 H44 180.000 5.0 2 -A86 sp2_sp3_14 C36 C31 C32 C41 120.000 10.0 6 -A86 sp2_sp3_21 C29 C27 C28 H30 -120.000 10.0 6 -A86 sp3_sp3_53 C34 C35 C36 C37 60.000 10.0 3 -A86 sp3_sp3_85 C41 C32 C33 C34 180.000 10.0 3 -A86 sp3_sp3_112 C31 C32 C41 H48 180.000 10.0 3 -A86 sp2_sp2_11 C24 C25 C26 C27 180.000 5.0 2 -A86 sp3_sp3_74 H33 C33 C34 O4 -60.000 10.0 3 -A86 sp3_sp3_67 H35 C34 C35 C36 180.000 10.0 3 -A86 sp3_sp3_100 C37 C36 O3 H58 180.000 10.0 3 -A86 sp2_sp2_28 C1 C2 C3 H32 0.000 5.0 2 -A86 sp2_sp2_24 C24 C1 C2 H15 0.000 5.0 2 -A86 sp3_sp3_56 H36 C35 C36 C37 -60.000 10.0 3 -A86 sp3_sp3_94 C31 C36 C37 H38 -60.000 10.0 3 -A86 other_tor_1 C29 C30 C31 C36 90.000 10.0 1 -A86 sp2_sp3_10 O4 C38 C39 H41 180.000 10.0 6 -A86 sp3_sp3_89 C35 C36 C37 H39 -60.000 10.0 3 -A86 sp2_sp2_38 H44 C4 C5 H51 180.000 5.0 2 -A86 sp2_sp2_42 H51 C5 C6 C7 180.000 5.0 2 -A86 sp2_sp3_34 C8 C6 C7 H52 180.000 10.0 6 -A86 sp2_sp3_32 C5 C6 C7 H53 120.000 10.0 6 -A86 sp2_sp2_58 H4 C10 C11 C12 180.000 5.0 2 -A86 sp2_sp2_54 H4 C10 C9 H56 180.000 5.0 2 -A86 sp2_sp2_50 H55 C8 C9 H56 180.000 5.0 2 -A86 sp2_sp3_46 C13 C11 C12 H5 180.000 10.0 6 -A86 sp2_sp3_44 C10 C11 C12 H6 120.000 10.0 6 -A86 sp2_sp3_41 O C13 C14 C15 -60.000 10.0 6 -A86 sp3_sp3_124 H8 C14 C15 O1 60.000 10.0 3 -A86 sp3_sp3_10 C18 C19 C20 C15 -60.000 10.0 3 -A86 sp3_sp3_49 C19 C20 O1 C15 -60.000 10.0 3 -A86 sp2_sp2_61 C10 C11 C13 C14 0.000 5.0 2 -A86 sp3_sp3_41 C22 C16 C17 H10 60.000 10.0 3 -A86 sp3_sp3_148 C20 C15 C16 C17 180.000 10.0 3 -A86 sp3_sp3_166 C19 C18 O2 H57 180.000 10.0 3 +A86 sp2_sp3_1 C24 C1 C H1 0.000 20.0 6 +A86 sp3_sp3_1 C16 C17 C18 O2 60.000 10.0 3 +A86 sp3_sp3_2 O2 C18 C19 C20 -60.000 10.0 3 +A86 sp3_sp3_3 C19 C18 O2 H57 180.000 10.0 3 +A86 sp3_sp3_4 C18 C19 C20 C21 180.000 10.0 3 +A86 sp2_sp2_1 C1 C2 C3 C4 180.000 5.0 2 +A86 sp3_sp3_5 O1 C20 C21 H16 180.000 10.0 3 +A86 sp3_sp3_6 C21 C20 O1 C15 180.000 10.0 3 +A86 sp2_sp2_2 C1 C24 C25 C26 180.000 5.0 2 +A86 sp2_sp2_3 C24 C25 C26 C27 180.000 5.0 2 +A86 sp2_sp2_4 C25 C26 C27 C28 0.000 5.0 2 +A86 sp2_sp3_2 C29 C27 C28 H28 0.000 20.0 6 +A86 sp2_sp2_5 C28 C27 C29 C30 0.000 5.0 2 +A86 sp2_sp2_6 C2 C3 C4 C5 180.000 5.0 2 +A86 sp2_sp3_3 C30 C31 C32 C40 60.000 20.0 6 +A86 sp2_sp3_4 C30 C31 C36 C37 -60.000 20.0 6 +A86 sp3_sp3_7 C40 C32 C33 C34 -60.000 10.0 3 +A86 sp3_sp3_8 C41 C32 C40 H45 -60.000 10.0 3 +A86 sp3_sp3_9 C40 C32 C41 H48 -60.000 10.0 3 +A86 sp3_sp3_10 C32 C33 C34 O4 60.000 10.0 3 +A86 sp3_sp3_11 O4 C34 C35 C36 -60.000 10.0 3 +A86 sp2_sp3_5 C35 C34 O4 C38 180.000 20.0 3 +A86 sp2_sp2_7 C C1 C2 C3 0.000 5.0 2 +A86 sp2_sp2_8 C C1 C24 C25 0.000 5.0 2 +A86 sp3_sp3_12 C34 C35 C36 C37 60.000 10.0 3 +A86 sp3_sp3_13 O3 C36 C37 H38 60.000 10.0 3 +A86 sp3_sp3_14 C37 C36 O3 H58 180.000 10.0 3 +A86 sp2_sp3_6 O5 C38 C39 H41 0.000 20.0 6 +A86 sp2_sp2_9 C39 C38 O4 C34 180.000 5.0 2 +A86 sp2_sp2_10 C3 C4 C5 C6 180.000 5.0 2 +A86 sp2_sp2_11 C4 C5 C6 C8 180.000 5.0 2 +A86 sp2_sp3_7 C5 C6 C7 H52 0.000 20.0 6 +A86 sp2_sp2_12 C5 C6 C8 C9 0.000 5.0 2 +A86 sp2_sp2_13 C9 C10 C11 C13 180.000 5.0 2 +A86 sp2_sp2_14 C11 C10 C9 C8 180.000 5.0 2 +A86 sp2_sp2_15 C6 C8 C9 C10 180.000 5.0 2 +A86 sp2_sp3_8 C10 C11 C12 H5 0.000 20.0 6 +A86 sp2_sp2_16 C10 C11 C13 C14 0.000 5.0 2 +A86 sp2_sp3_9 C11 C13 C14 C15 120.000 20.0 6 +A86 sp3_sp3_15 C13 C14 C15 O1 180.000 10.0 3 +A86 sp3_sp3_16 C14 C15 C20 C21 60.000 10.0 3 +A86 sp3_sp3_17 C14 C15 O1 C20 -60.000 10.0 3 +A86 sp3_sp3_18 C14 C15 C16 C22 180.000 10.0 3 +A86 sp3_sp3_19 C22 C16 C17 C18 -60.000 10.0 3 +A86 sp3_sp3_20 C23 C16 C22 H19 -60.000 10.0 3 +A86 sp3_sp3_21 C22 C16 C23 H22 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -515,109 +627,133 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -A86 chir_1 C15 O1 C20 C16 positive -A86 chir_2 C16 C15 C17 C22 both -A86 chir_3 C18 O2 C19 C17 positive -A86 chir_4 C20 O1 C15 C19 negative -A86 chir_5 C32 C31 C33 C40 both -A86 chir_6 C34 O4 C35 C33 positive -A86 chir_7 C36 O3 C31 C35 negative +A86 chir_1 C15 O1 C20 C16 positive +A86 chir_2 C18 O2 C19 C17 positive +A86 chir_3 C20 O1 C15 C19 negative +A86 chir_4 C34 O4 C35 C33 positive +A86 chir_5 C36 O3 C31 C35 negative +A86 chir_6 C16 C15 C17 C22 both +A86 chir_7 C32 C31 C33 C40 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -A86 plan-1 C 0.020 -A86 plan-1 C1 0.020 -A86 plan-1 C2 0.020 -A86 plan-1 C24 0.020 -A86 plan-2 C10 0.020 -A86 plan-2 C11 0.020 -A86 plan-2 C9 0.020 -A86 plan-2 H4 0.020 -A86 plan-3 C10 0.020 -A86 plan-3 C11 0.020 -A86 plan-3 C12 0.020 -A86 plan-3 C13 0.020 -A86 plan-4 C11 0.020 -A86 plan-4 C13 0.020 -A86 plan-4 C14 0.020 -A86 plan-4 O 0.020 -A86 plan-5 C1 0.020 -A86 plan-5 C2 0.020 -A86 plan-5 C3 0.020 -A86 plan-5 H15 0.020 -A86 plan-6 C1 0.020 -A86 plan-6 C24 0.020 -A86 plan-6 C25 0.020 -A86 plan-6 H25 0.020 -A86 plan-7 C24 0.020 -A86 plan-7 C25 0.020 -A86 plan-7 C26 0.020 -A86 plan-7 H26 0.020 -A86 plan-8 C25 0.020 -A86 plan-8 C26 0.020 -A86 plan-8 C27 0.020 -A86 plan-8 H27 0.020 -A86 plan-9 C26 0.020 -A86 plan-9 C27 0.020 -A86 plan-9 C28 0.020 -A86 plan-9 C29 0.020 -A86 plan-10 C27 0.020 -A86 plan-10 C29 0.020 -A86 plan-10 C30 0.020 -A86 plan-10 H31 0.020 -A86 plan-11 C2 0.020 -A86 plan-11 C3 0.020 -A86 plan-11 C4 0.020 -A86 plan-11 H32 0.020 -A86 plan-12 C30 0.020 -A86 plan-12 C31 0.020 -A86 plan-12 C32 0.020 -A86 plan-12 C36 0.020 -A86 plan-13 C38 0.020 -A86 plan-13 C39 0.020 -A86 plan-13 O4 0.020 -A86 plan-13 O5 0.020 -A86 plan-14 C3 0.020 -A86 plan-14 C4 0.020 -A86 plan-14 C5 0.020 -A86 plan-14 H44 0.020 -A86 plan-15 C4 0.020 -A86 plan-15 C5 0.020 -A86 plan-15 C6 0.020 -A86 plan-15 H51 0.020 -A86 plan-16 C5 0.020 -A86 plan-16 C6 0.020 -A86 plan-16 C7 0.020 -A86 plan-16 C8 0.020 -A86 plan-17 C6 0.020 -A86 plan-17 C8 0.020 -A86 plan-17 C9 0.020 -A86 plan-17 H55 0.020 -A86 plan-18 C10 0.020 -A86 plan-18 C8 0.020 -A86 plan-18 C9 0.020 -A86 plan-18 H56 0.020 +A86 plan-1 C 0.020 +A86 plan-1 C1 0.020 +A86 plan-1 C2 0.020 +A86 plan-1 C24 0.020 +A86 plan-2 C10 0.020 +A86 plan-2 C11 0.020 +A86 plan-2 C9 0.020 +A86 plan-2 H4 0.020 +A86 plan-3 C10 0.020 +A86 plan-3 C11 0.020 +A86 plan-3 C12 0.020 +A86 plan-3 C13 0.020 +A86 plan-4 C11 0.020 +A86 plan-4 C13 0.020 +A86 plan-4 C14 0.020 +A86 plan-4 O 0.020 +A86 plan-5 C1 0.020 +A86 plan-5 C2 0.020 +A86 plan-5 C3 0.020 +A86 plan-5 H15 0.020 +A86 plan-6 C1 0.020 +A86 plan-6 C24 0.020 +A86 plan-6 C25 0.020 +A86 plan-6 H25 0.020 +A86 plan-7 C24 0.020 +A86 plan-7 C25 0.020 +A86 plan-7 C26 0.020 +A86 plan-7 H26 0.020 +A86 plan-8 C25 0.020 +A86 plan-8 C26 0.020 +A86 plan-8 C27 0.020 +A86 plan-8 H27 0.020 +A86 plan-9 C26 0.020 +A86 plan-9 C27 0.020 +A86 plan-9 C28 0.020 +A86 plan-9 C29 0.020 +A86 plan-10 C27 0.020 +A86 plan-10 C29 0.020 +A86 plan-10 C30 0.020 +A86 plan-10 H31 0.020 +A86 plan-11 C2 0.020 +A86 plan-11 C3 0.020 +A86 plan-11 C4 0.020 +A86 plan-11 H32 0.020 +A86 plan-12 C30 0.020 +A86 plan-12 C31 0.020 +A86 plan-12 C32 0.020 +A86 plan-12 C36 0.020 +A86 plan-13 C38 0.020 +A86 plan-13 C39 0.020 +A86 plan-13 O4 0.020 +A86 plan-13 O5 0.020 +A86 plan-14 C3 0.020 +A86 plan-14 C4 0.020 +A86 plan-14 C5 0.020 +A86 plan-14 H44 0.020 +A86 plan-15 C4 0.020 +A86 plan-15 C5 0.020 +A86 plan-15 C6 0.020 +A86 plan-15 H51 0.020 +A86 plan-16 C5 0.020 +A86 plan-16 C6 0.020 +A86 plan-16 C7 0.020 +A86 plan-16 C8 0.020 +A86 plan-17 C6 0.020 +A86 plan-17 C8 0.020 +A86 plan-17 C9 0.020 +A86 plan-17 H55 0.020 +A86 plan-18 C10 0.020 +A86 plan-18 C8 0.020 +A86 plan-18 C9 0.020 +A86 plan-18 H56 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +A86 ring-1 C15 NO +A86 ring-1 C16 NO +A86 ring-1 C17 NO +A86 ring-1 C18 NO +A86 ring-1 C19 NO +A86 ring-1 C20 NO +A86 ring-2 C15 NO +A86 ring-2 C20 NO +A86 ring-2 O1 NO +A86 ring-3 C31 NO +A86 ring-3 C32 NO +A86 ring-3 C33 NO +A86 ring-3 C34 NO +A86 ring-3 C35 NO +A86 ring-3 C36 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -A86 SMILES ACDLabs 12.01 C\C(=C/C=C/C=C(/C=C/C=C(\C)C(=O)CC12C(C)(CC(O)CC1(C)O2)C)C)[C@H]=C[C@H]=C([C@H]=C=C3\C(C)(C)CC(CC3(O)C)OC(=O)C)C -A86 InChI InChI 1.03 InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23-,34-,35-,40+,41+,42-/m0/s1 -A86 InChIKey InChI 1.03 SJWWTRQNNRNTPU-XJUZQKKNSA-N -A86 SMILES_CANONICAL CACTVS 3.385 CC(=O)O[C@H]1CC(C)(C)[C](=[C@@]=[CH]C(\C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)[C@](C)(O)C1 -A86 SMILES CACTVS 3.385 CC(=O)O[CH]1CC(C)(C)[C](=[C]=[CH]C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)C[C]23O[C]2(C)C[CH](O)CC3(C)C)[C](C)(O)C1 -A86 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C=C3[C@](C[C@H](CC3(C)C)OC(=O)C)(C)O -A86 SMILES "OpenEye OEToolkits" 2.0.6 CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)OC(=O)C)(C)C +A86 SMILES ACDLabs 12.01 "C\C(=C/C=C/C=C(/C=C/C=C(\C)C(=O)CC12C(C)(CC(O)CC1(C)O2)C)C)[C@H]=C[C@H]=C([C@H]=C=C3\C(C)(C)CC(CC3(O)C)OC(=O)C)C" +A86 InChI InChI 1.03 "InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23-,34-,35-,40+,41+,42-/m0/s1" +A86 InChIKey InChI 1.03 SJWWTRQNNRNTPU-XJUZQKKNSA-N +A86 SMILES_CANONICAL CACTVS 3.385 "CC(=O)O[C@H]1CC(C)(C)[C](=[C@@]=[CH]C(\C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)[C@](C)(O)C1" +A86 SMILES CACTVS 3.385 "CC(=O)O[CH]1CC(C)(C)[C](=[C]=[CH]C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)C[C]23O[C]2(C)C[CH](O)CC3(C)C)[C](C)(O)C1" +A86 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C=C3[C@](C[C@H](CC3(C)C)OC(=O)C)(C)O" +A86 SMILES "OpenEye OEToolkits" 2.0.6 "CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)OC(=O)C)(C)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -A86 acedrg 243 "dictionary generator" -A86 acedrg_database 11 "data source" -A86 rdkit 2017.03.2 "Chemoinformatics tool" -A86 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +A86 acedrg 326 "dictionary generator" +A86 acedrg_database 12 "data source" +A86 rdkit 2023.03.3 "Chemoinformatics tool" +A86 servalcat 0.4.120 'optimization tool' diff --git a/a/A8O.cif b/a/A8O.cif index 042680116..523a306a2 100644 --- a/a/A8O.cif +++ b/a/A8O.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,127 +7,182 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -A8O A8O 4-{3-[(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzonitrile NON-POLYMER 48 25 . -# +A8O A8O "4-{3-[(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzonitrile" NON-POLYMER 48 25 . + data_comp_A8O -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -A8O C13 C CH2 0 -9.033 -17.143 -33.209 -A8O C12 C C 0 -8.957 -15.962 -34.161 -A8O C17 C CH2 0 -6.223 -18.999 -31.474 -A8O C16 C CH2 0 -7.606 -18.396 -31.687 -A8O C11 C CR5 0 -11.959 -15.950 -36.276 -A8O C10 C CR15 0 -11.349 -16.172 -35.088 -A8O C8 C CR5 0 -9.764 -15.435 -36.530 -A8O C22 C CH3 0 -13.385 -16.123 -36.666 -A8O C5 C CR16 0 -11.436 -15.779 -40.831 -A8O C4 C CR16 0 -11.200 -16.121 -39.510 -A8O C19 C CH2 0 -6.101 -19.419 -33.924 -A8O C20 C CH2 0 -7.491 -18.814 -34.055 -A8O C9 C CR5 0 -9.961 -15.858 -35.224 -A8O C23 C CH3 0 -8.536 -14.983 -37.230 -A8O C24 C CSP 0 -11.944 -14.094 -42.548 -A8O O14 O O 0 -8.092 -15.106 -34.028 -A8O N15 N NT 0 -7.733 -17.802 -33.022 -A8O C18 C CH1 0 -5.880 -20.016 -32.547 -A8O O21 O OH1 0 -4.534 -20.442 -32.407 -A8O N7 N NR5 0 -10.983 -15.497 -37.161 -A8O C3 C CR6 0 -11.226 -15.142 -38.529 -A8O C2 C CR16 0 -11.487 -13.821 -38.859 -A8O C1 C CR16 0 -11.723 -13.475 -40.179 -A8O C6 C CR6 0 -11.699 -14.452 -41.174 -A8O N25 N NSP 0 -12.188 -13.783 -43.627 -A8O H1 H H 0 -9.678 -17.796 -33.550 -A8O H2 H H 0 -9.365 -16.824 -32.344 -A8O H3 H H 0 -5.550 -18.280 -31.481 -A8O H4 H H 0 -6.190 -19.435 -30.592 -A8O H5 H H 0 -8.282 -19.088 -31.579 -A8O H6 H H 0 -7.763 -17.713 -31.012 -A8O H7 H H 0 -11.764 -16.483 -34.316 -A8O H8 H H 0 -13.881 -16.495 -35.923 -A8O H9 H H 0 -13.442 -16.724 -37.424 -A8O H10 H H 0 -13.762 -15.265 -36.907 -A8O H11 H H 0 -11.417 -16.446 -41.494 -A8O H12 H H 0 -11.020 -17.028 -39.275 -A8O H13 H H 0 -5.425 -18.722 -34.090 -A8O H14 H H 0 -5.985 -20.122 -34.605 -A8O H15 H H 0 -8.157 -19.520 -33.976 -A8O H16 H H 0 -7.585 -18.408 -34.934 -A8O H17 H H 0 -7.772 -15.069 -36.643 -A8O H18 H H 0 -8.636 -14.057 -37.492 -A8O H19 H H 0 -8.395 -15.527 -38.019 -A8O H21 H H 0 -6.475 -20.805 -32.441 -A8O H22 H H 0 -4.019 -19.782 -32.496 -A8O H23 H H 0 -11.503 -13.153 -38.178 -A8O H24 H H 0 -11.899 -12.578 -40.399 +A8O C13 C1 C CH2 0 -8.921 -17.322 -33.459 +A8O C12 C2 C C 0 -8.765 -16.374 -34.646 +A8O C17 C3 C CH2 0 -6.343 -18.794 -31.073 +A8O C16 C4 C CH2 0 -7.702 -18.297 -31.556 +A8O C11 C5 C CR5 0 -11.890 -16.307 -36.621 +A8O C10 C6 C CR15 0 -11.187 -16.654 -35.519 +A8O C8 C7 C CR5 0 -9.786 -15.497 -36.882 +A8O C22 C8 C CH3 0 -13.325 -16.567 -36.930 +A8O C5 C9 C CR16 0 -12.358 -15.276 -40.941 +A8O C4 C10 C CR16 0 -11.928 -15.852 -39.763 +A8O C19 C11 C CH2 0 -5.836 -19.560 -33.417 +A8O C20 C12 C CH2 0 -7.206 -19.048 -33.852 +A8O C9 C13 C CR5 0 -9.833 -16.194 -35.662 +A8O C23 C14 C CH3 0 -8.626 -14.868 -37.572 +A8O C24 C15 C CSP 0 -12.830 -13.285 -42.295 +A8O O14 O1 O O 0 -7.703 -15.778 -34.721 +A8O N15 N1 N N30 0 -7.657 -17.918 -32.994 +A8O C18 C16 C CH1 0 -5.786 -19.923 -31.935 +A8O O21 O2 O OH1 0 -4.458 -20.253 -31.537 +A8O N7 N2 N NH0 0 -11.013 -15.664 -37.500 +A8O C3 C17 C CR6 0 -11.410 -15.062 -38.748 +A8O C2 C18 C CR16 0 -11.483 -13.681 -38.854 +A8O C1 C19 C CR16 0 -11.914 -13.096 -40.028 +A8O C6 C20 C CR6 0 -12.362 -13.892 -41.076 +A8O N25 N3 N NSP 0 -13.201 -12.804 -43.263 +A8O H1 H1 H H 0 -9.542 -18.040 -33.705 +A8O H2 H2 H H 0 -9.335 -16.818 -32.727 +A8O H3 H3 H H 0 -5.703 -18.047 -31.072 +A8O H4 H4 H H 0 -6.424 -19.119 -30.147 +A8O H5 H5 H H 0 -8.373 -18.994 -31.418 +A8O H6 H6 H H 0 -7.959 -17.522 -31.022 +A8O H7 H7 H H 0 -11.528 -17.128 -34.786 +A8O H8 H8 H H 0 -13.785 -16.840 -36.122 +A8O H9 H9 H H 0 -13.393 -17.273 -37.591 +A8O H10 H10 H H 0 -13.738 -15.761 -37.274 +A8O H11 H11 H H 0 -12.661 -15.825 -41.647 +A8O H12 H12 H H 0 -11.907 -16.790 -39.682 +A8O H13 H13 H H 0 -5.156 -18.873 -33.601 +A8O H14 H14 H H 0 -5.604 -20.359 -33.943 +A8O H15 H15 H H 0 -7.856 -19.777 -33.807 +A8O H16 H16 H H 0 -7.151 -18.752 -34.779 +A8O H17 H17 H H 0 -7.905 -14.724 -36.944 +A8O H18 H18 H H 0 -8.880 -14.013 -37.946 +A8O H19 H19 H H 0 -8.315 -15.448 -38.283 +A8O H21 H21 H H 0 -6.362 -20.723 -31.798 +A8O H22 H22 H H 0 -3.913 -19.615 -31.646 +A8O H23 H23 H H 0 -11.165 -13.141 -38.152 +A8O H24 H24 H H 0 -11.913 -12.155 -40.109 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +A8O C13 C(N[6]C[6]2)(CC[5a]O)(H)2 +A8O C12 C(C[5a]C[5a]2)(CN[6]HH)(O) +A8O C17 C[6](C[6]C[6]HO)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +A8O C16 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|O<2>,3|H<1>} +A8O C11 C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,3|C<3>} +A8O C10 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>} +A8O C8 C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>} +A8O C22 C(C[5a]C[5a]N[5a])(H)3 +A8O C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +A8O C4 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +A8O C19 C[6](C[6]C[6]HO)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +A8O C20 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|O<2>,3|H<1>} +A8O C9 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO){1|C<3>,1|C<4>} +A8O C23 C(C[5a]C[5a]N[5a])(H)3 +A8O C24 C(C[6a]C[6a]2)(N) +A8O O14 O(CC[5a]C) +A8O N15 N[6](C[6]C[6]HH)2(CCHH){1|C<4>,4|H<1>} +A8O C18 C[6](C[6]C[6]HH)2(OH)(H){1|N<3>,4|H<1>} +A8O O21 O(C[6]C[6]2H)(H) +A8O N7 N[5a](C[5a]C[5a]C)2(C[6a]C[6a]2){3|C<3>,3|H<1>} +A8O C3 C[6a](C[6a]C[6a]H)2(N[5a]C[5a]2){2|C<4>,2|H<1>,3|C<3>} +A8O C2 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +A8O C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +A8O C6 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +A8O N25 N(CC[6a]) +A8O H1 H(CN[6]CH) +A8O H2 H(CN[6]CH) +A8O H3 H(C[6]C[6]2H) +A8O H4 H(C[6]C[6]2H) +A8O H5 H(C[6]C[6]N[6]H) +A8O H6 H(C[6]C[6]N[6]H) +A8O H7 H(C[5a]C[5a]2) +A8O H8 H(CC[5a]HH) +A8O H9 H(CC[5a]HH) +A8O H10 H(CC[5a]HH) +A8O H11 H(C[6a]C[6a]2) +A8O H12 H(C[6a]C[6a]2) +A8O H13 H(C[6]C[6]2H) +A8O H14 H(C[6]C[6]2H) +A8O H15 H(C[6]C[6]N[6]H) +A8O H16 H(C[6]C[6]N[6]H) +A8O H17 H(CC[5a]HH) +A8O H18 H(CC[5a]HH) +A8O H19 H(CC[5a]HH) +A8O H21 H(C[6]C[6]2O) +A8O H22 H(OC[6]) +A8O H23 H(C[6a]C[6a]2) +A8O H24 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -A8O C24 N25 TRIPLE n 1.149 0.0200 1.149 0.0200 -A8O C24 C6 SINGLE n 1.441 0.0112 1.441 0.0112 -A8O C5 C6 DOUBLE y 1.392 0.0100 1.392 0.0100 -A8O C1 C6 SINGLE y 1.392 0.0100 1.392 0.0100 -A8O C5 C4 SINGLE y 1.381 0.0100 1.381 0.0100 -A8O C2 C1 DOUBLE y 1.381 0.0100 1.381 0.0100 -A8O C4 C3 DOUBLE y 1.382 0.0100 1.382 0.0100 -A8O C3 C2 SINGLE y 1.382 0.0100 1.382 0.0100 -A8O N7 C3 SINGLE n 1.433 0.0100 1.433 0.0100 -A8O C8 C23 SINGLE n 1.482 0.0100 1.482 0.0100 -A8O C8 N7 SINGLE y 1.371 0.0100 1.371 0.0100 -A8O C11 N7 SINGLE y 1.391 0.0100 1.391 0.0100 -A8O C8 C9 DOUBLE y 1.385 0.0100 1.385 0.0100 -A8O C11 C22 SINGLE n 1.488 0.0100 1.488 0.0100 -A8O C11 C10 DOUBLE y 1.354 0.0100 1.354 0.0100 -A8O C10 C9 SINGLE y 1.431 0.0161 1.431 0.0161 -A8O C12 C9 SINGLE n 1.458 0.0200 1.458 0.0200 -A8O C12 O14 DOUBLE n 1.224 0.0152 1.224 0.0152 -A8O C13 C12 SINGLE n 1.515 0.0145 1.515 0.0145 -A8O C19 C20 SINGLE n 1.517 0.0180 1.517 0.0180 -A8O C20 N15 SINGLE n 1.462 0.0100 1.462 0.0100 -A8O C19 C18 SINGLE n 1.516 0.0100 1.516 0.0100 -A8O C13 N15 SINGLE n 1.464 0.0100 1.464 0.0100 -A8O C16 N15 SINGLE n 1.462 0.0100 1.462 0.0100 -A8O C18 O21 SINGLE n 1.416 0.0145 1.416 0.0145 -A8O C17 C18 SINGLE n 1.516 0.0100 1.516 0.0100 -A8O C17 C16 SINGLE n 1.517 0.0180 1.517 0.0180 -A8O C13 H1 SINGLE n 1.089 0.0100 0.979 0.0148 -A8O C13 H2 SINGLE n 1.089 0.0100 0.979 0.0148 -A8O C17 H3 SINGLE n 1.089 0.0100 0.985 0.0135 -A8O C17 H4 SINGLE n 1.089 0.0100 0.985 0.0135 -A8O C16 H5 SINGLE n 1.089 0.0100 0.973 0.0129 -A8O C16 H6 SINGLE n 1.089 0.0100 0.973 0.0129 -A8O C10 H7 SINGLE n 1.082 0.0130 0.930 0.0100 -A8O C22 H8 SINGLE n 1.089 0.0100 0.968 0.0138 -A8O C22 H9 SINGLE n 1.089 0.0100 0.968 0.0138 -A8O C22 H10 SINGLE n 1.089 0.0100 0.968 0.0138 -A8O C5 H11 SINGLE n 1.082 0.0130 0.941 0.0168 -A8O C4 H12 SINGLE n 1.082 0.0130 0.954 0.0105 -A8O C19 H13 SINGLE n 1.089 0.0100 0.985 0.0135 -A8O C19 H14 SINGLE n 1.089 0.0100 0.985 0.0135 -A8O C20 H15 SINGLE n 1.089 0.0100 0.973 0.0129 -A8O C20 H16 SINGLE n 1.089 0.0100 0.973 0.0129 -A8O C23 H17 SINGLE n 1.089 0.0100 0.968 0.0138 -A8O C23 H18 SINGLE n 1.089 0.0100 0.968 0.0138 -A8O C23 H19 SINGLE n 1.089 0.0100 0.968 0.0138 -A8O C18 H21 SINGLE n 1.089 0.0100 0.994 0.0100 -A8O O21 H22 SINGLE n 0.970 0.0120 0.841 0.0200 -A8O C2 H23 SINGLE n 1.082 0.0130 0.954 0.0105 -A8O C1 H24 SINGLE n 1.082 0.0130 0.941 0.0168 +A8O C24 N25 TRIPLE n 1.143 0.0104 1.143 0.0104 +A8O C24 C6 SINGLE n 1.440 0.0107 1.440 0.0107 +A8O C5 C6 DOUBLE y 1.392 0.0100 1.392 0.0100 +A8O C1 C6 SINGLE y 1.392 0.0100 1.392 0.0100 +A8O C5 C4 SINGLE y 1.380 0.0100 1.380 0.0100 +A8O C2 C1 DOUBLE y 1.380 0.0100 1.380 0.0100 +A8O C4 C3 DOUBLE y 1.381 0.0125 1.381 0.0125 +A8O C3 C2 SINGLE y 1.381 0.0125 1.381 0.0125 +A8O N7 C3 SINGLE n 1.430 0.0100 1.430 0.0100 +A8O C8 C23 SINGLE n 1.484 0.0100 1.484 0.0100 +A8O C8 N7 SINGLE y 1.373 0.0100 1.373 0.0100 +A8O C11 N7 SINGLE y 1.390 0.0100 1.390 0.0100 +A8O C8 C9 DOUBLE y 1.390 0.0168 1.390 0.0168 +A8O C11 C22 SINGLE n 1.488 0.0100 1.488 0.0100 +A8O C11 C10 DOUBLE y 1.355 0.0100 1.355 0.0100 +A8O C10 C9 SINGLE y 1.440 0.0197 1.440 0.0197 +A8O C12 C9 SINGLE n 1.462 0.0152 1.462 0.0152 +A8O C12 O14 DOUBLE n 1.220 0.0100 1.220 0.0100 +A8O C13 C12 SINGLE n 1.515 0.0141 1.515 0.0141 +A8O C19 C20 SINGLE n 1.520 0.0100 1.520 0.0100 +A8O C20 N15 SINGLE n 1.462 0.0130 1.462 0.0130 +A8O C19 C18 SINGLE n 1.519 0.0100 1.519 0.0100 +A8O C13 N15 SINGLE n 1.457 0.0100 1.457 0.0100 +A8O C16 N15 SINGLE n 1.462 0.0130 1.462 0.0130 +A8O C18 O21 SINGLE n 1.420 0.0122 1.420 0.0122 +A8O C17 C18 SINGLE n 1.519 0.0100 1.519 0.0100 +A8O C17 C16 SINGLE n 1.520 0.0100 1.520 0.0100 +A8O C13 H1 SINGLE n 1.092 0.0100 0.979 0.0184 +A8O C13 H2 SINGLE n 1.092 0.0100 0.979 0.0184 +A8O C17 H3 SINGLE n 1.092 0.0100 0.984 0.0100 +A8O C17 H4 SINGLE n 1.092 0.0100 0.984 0.0100 +A8O C16 H5 SINGLE n 1.092 0.0100 0.973 0.0187 +A8O C16 H6 SINGLE n 1.092 0.0100 0.973 0.0187 +A8O C10 H7 SINGLE n 1.085 0.0150 0.937 0.0104 +A8O C22 H8 SINGLE n 1.092 0.0100 0.969 0.0140 +A8O C22 H9 SINGLE n 1.092 0.0100 0.969 0.0140 +A8O C22 H10 SINGLE n 1.092 0.0100 0.969 0.0140 +A8O C5 H11 SINGLE n 1.085 0.0150 0.944 0.0152 +A8O C4 H12 SINGLE n 1.085 0.0150 0.941 0.0116 +A8O C19 H13 SINGLE n 1.092 0.0100 0.984 0.0100 +A8O C19 H14 SINGLE n 1.092 0.0100 0.984 0.0100 +A8O C20 H15 SINGLE n 1.092 0.0100 0.973 0.0187 +A8O C20 H16 SINGLE n 1.092 0.0100 0.973 0.0187 +A8O C23 H17 SINGLE n 1.092 0.0100 0.969 0.0140 +A8O C23 H18 SINGLE n 1.092 0.0100 0.969 0.0140 +A8O C23 H19 SINGLE n 1.092 0.0100 0.969 0.0140 +A8O C18 H21 SINGLE n 1.092 0.0100 0.995 0.0111 +A8O O21 H22 SINGLE n 0.972 0.0180 0.840 0.0200 +A8O C2 H23 SINGLE n 1.085 0.0150 0.941 0.0116 +A8O C1 H24 SINGLE n 1.085 0.0150 0.944 0.0152 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -136,95 +190,96 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -A8O C12 C13 N15 112.485 2.09 -A8O C12 C13 H1 109.078 1.50 -A8O C12 C13 H2 109.078 1.50 -A8O N15 C13 H1 108.985 1.50 -A8O N15 C13 H2 108.985 1.50 -A8O H1 C13 H2 107.885 1.50 -A8O C9 C12 O14 121.127 1.50 -A8O C9 C12 C13 117.675 1.99 -A8O O14 C12 C13 121.198 1.50 -A8O C18 C17 C16 111.868 1.50 -A8O C18 C17 H3 109.359 1.50 -A8O C18 C17 H4 109.359 1.50 -A8O C16 C17 H3 109.526 1.50 -A8O C16 C17 H4 109.526 1.50 -A8O H3 C17 H4 108.000 1.50 -A8O N15 C16 C17 111.082 1.50 -A8O N15 C16 H5 109.353 1.50 -A8O N15 C16 H6 109.353 1.50 -A8O C17 C16 H5 109.517 1.50 -A8O C17 C16 H6 109.517 1.50 -A8O H5 C16 H6 108.159 1.50 -A8O N7 C11 C22 122.599 1.50 -A8O N7 C11 C10 107.050 1.50 -A8O C22 C11 C10 130.352 1.50 -A8O C11 C10 C9 108.400 1.50 -A8O C11 C10 H7 125.712 1.50 -A8O C9 C10 H7 125.889 1.50 -A8O C23 C8 N7 122.149 1.50 -A8O C23 C8 C9 130.798 1.50 -A8O N7 C8 C9 107.052 1.50 -A8O C11 C22 H8 109.527 1.50 -A8O C11 C22 H9 109.527 1.50 -A8O C11 C22 H10 109.527 1.50 -A8O H8 C22 H9 109.354 1.50 -A8O H8 C22 H10 109.354 1.50 -A8O H9 C22 H10 109.354 1.50 -A8O C6 C5 C4 120.220 1.50 -A8O C6 C5 H11 120.268 1.50 -A8O C4 C5 H11 119.511 1.50 -A8O C5 C4 C3 119.620 1.50 -A8O C5 C4 H12 120.256 1.50 -A8O C3 C4 H12 120.124 1.50 -A8O C20 C19 C18 111.868 1.50 -A8O C20 C19 H13 109.526 1.50 -A8O C20 C19 H14 109.526 1.50 -A8O C18 C19 H13 109.359 1.50 -A8O C18 C19 H14 109.359 1.50 -A8O H13 C19 H14 108.000 1.50 -A8O C19 C20 N15 111.082 1.50 -A8O C19 C20 H15 109.517 1.50 -A8O C19 C20 H16 109.517 1.50 -A8O N15 C20 H15 109.353 1.50 -A8O N15 C20 H16 109.353 1.50 -A8O H15 C20 H16 108.159 1.50 -A8O C8 C9 C10 107.497 1.50 -A8O C8 C9 C12 125.920 3.00 -A8O C10 C9 C12 126.583 2.77 -A8O C8 C23 H17 109.464 1.50 -A8O C8 C23 H18 109.464 1.50 -A8O C8 C23 H19 109.464 1.50 -A8O H17 C23 H18 109.354 1.50 -A8O H17 C23 H19 109.354 1.50 -A8O H18 C23 H19 109.354 1.50 -A8O N25 C24 C6 177.968 1.50 -A8O C20 N15 C13 110.934 1.50 -A8O C20 N15 C16 109.788 1.50 -A8O C13 N15 C16 110.934 1.50 -A8O C19 C18 O21 109.852 1.83 -A8O C19 C18 C17 110.196 1.50 -A8O C19 C18 H21 108.906 1.50 -A8O O21 C18 C17 109.852 1.83 -A8O O21 C18 H21 108.828 1.50 -A8O C17 C18 H21 108.906 1.50 -A8O C18 O21 H22 108.820 1.99 -A8O C3 N7 C8 125.148 1.50 -A8O C3 N7 C11 124.851 1.50 -A8O C8 N7 C11 110.002 1.50 -A8O C4 C3 C2 120.391 1.50 -A8O C4 C3 N7 119.804 1.50 -A8O C2 C3 N7 119.804 1.50 -A8O C1 C2 C3 119.620 1.50 -A8O C1 C2 H23 120.256 1.50 -A8O C3 C2 H23 120.124 1.50 -A8O C6 C1 C2 120.220 1.50 -A8O C6 C1 H24 120.268 1.50 -A8O C2 C1 H24 119.511 1.50 -A8O C24 C6 C5 120.035 1.50 -A8O C24 C6 C1 120.035 1.50 -A8O C5 C6 C1 119.929 1.50 +A8O C12 C13 N15 113.324 1.61 +A8O C12 C13 H1 109.102 1.50 +A8O C12 C13 H2 109.102 1.50 +A8O N15 C13 H1 109.062 1.79 +A8O N15 C13 H2 109.062 1.79 +A8O H1 C13 H2 107.977 1.50 +A8O C9 C12 O14 121.063 1.50 +A8O C9 C12 C13 118.284 3.00 +A8O O14 C12 C13 120.653 2.75 +A8O C18 C17 C16 111.622 1.50 +A8O C18 C17 H3 108.794 3.00 +A8O C18 C17 H4 108.794 3.00 +A8O C16 C17 H3 109.444 1.50 +A8O C16 C17 H4 109.444 1.50 +A8O H3 C17 H4 107.908 3.00 +A8O N15 C16 C17 110.269 1.50 +A8O N15 C16 H5 109.222 1.50 +A8O N15 C16 H6 109.222 1.50 +A8O C17 C16 H5 109.558 1.50 +A8O C17 C16 H6 109.558 1.50 +A8O H5 C16 H6 108.220 1.50 +A8O N7 C11 C22 122.053 1.50 +A8O N7 C11 C10 106.939 1.50 +A8O C22 C11 C10 131.009 1.50 +A8O C11 C10 C9 108.378 1.50 +A8O C11 C10 H7 125.978 1.50 +A8O C9 C10 H7 125.644 1.50 +A8O C23 C8 N7 122.099 1.50 +A8O C23 C8 C9 130.638 1.93 +A8O N7 C8 C9 107.263 1.50 +A8O C11 C22 H8 109.513 1.50 +A8O C11 C22 H9 109.513 1.50 +A8O C11 C22 H10 109.513 1.50 +A8O H8 C22 H9 109.316 1.72 +A8O H8 C22 H10 109.316 1.72 +A8O H9 C22 H10 109.316 1.72 +A8O C6 C5 C4 119.943 1.50 +A8O C6 C5 H11 120.345 1.50 +A8O C4 C5 H11 119.712 1.50 +A8O C5 C4 C3 119.729 1.50 +A8O C5 C4 H12 120.185 1.50 +A8O C3 C4 H12 120.086 1.50 +A8O C20 C19 C18 111.622 1.50 +A8O C20 C19 H13 109.444 1.50 +A8O C20 C19 H14 109.444 1.50 +A8O C18 C19 H13 108.794 3.00 +A8O C18 C19 H14 108.794 3.00 +A8O H13 C19 H14 107.908 3.00 +A8O C19 C20 N15 110.269 1.50 +A8O C19 C20 H15 109.558 1.50 +A8O C19 C20 H16 109.558 1.50 +A8O N15 C20 H15 109.222 1.50 +A8O N15 C20 H16 109.222 1.50 +A8O H15 C20 H16 108.220 1.50 +A8O C8 C9 C10 107.547 1.50 +A8O C8 C9 C12 125.351 3.00 +A8O C10 C9 C12 127.101 3.00 +A8O C8 C23 H17 109.788 1.50 +A8O C8 C23 H18 109.788 1.50 +A8O C8 C23 H19 109.788 1.50 +A8O H17 C23 H18 109.316 1.72 +A8O H17 C23 H19 109.316 1.72 +A8O H18 C23 H19 109.316 1.72 +A8O N25 C24 C6 180.000 3.00 +A8O C20 N15 C13 110.772 1.55 +A8O C20 N15 C16 110.011 1.67 +A8O C13 N15 C16 110.772 1.55 +A8O C19 C18 O21 110.041 3.00 +A8O C19 C18 C17 110.181 1.50 +A8O C19 C18 H21 108.854 2.55 +A8O O21 C18 C17 110.041 3.00 +A8O O21 C18 H21 108.885 1.50 +A8O C17 C18 H21 108.854 2.55 +A8O C18 O21 H22 108.762 3.00 +A8O C3 N7 C8 125.171 1.50 +A8O C3 N7 C11 124.956 1.50 +A8O C8 N7 C11 109.873 1.50 +A8O C4 C3 C2 120.620 1.50 +A8O C4 C3 N7 119.690 1.50 +A8O C2 C3 N7 119.690 1.50 +A8O C1 C2 C3 119.729 1.50 +A8O C1 C2 H23 120.185 1.50 +A8O C3 C2 H23 120.086 1.50 +A8O C6 C1 C2 119.943 1.50 +A8O C6 C1 H24 120.345 1.50 +A8O C2 C1 H24 119.712 1.50 +A8O C24 C6 C5 119.983 1.50 +A8O C24 C6 C1 119.983 1.50 +A8O C5 C6 C1 120.035 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -235,31 +290,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -A8O sp2_sp3_17 O14 C12 C13 N15 -60.000 10.0 6 -A8O sp3_sp3_41 C12 C13 N15 C20 -60.000 10.0 3 -A8O sp3_sp3_19 C18 C19 C20 N15 60.000 10.0 3 -A8O sp3_sp3_16 O21 C18 C19 C20 60.000 10.0 3 -A8O sp3_sp3_29 C19 C20 N15 C13 60.000 10.0 3 -A8O other_tor_1 N25 C24 C6 C5 90.000 10.0 1 -A8O sp3_sp3_47 C19 C18 O21 H22 60.000 10.0 3 -A8O sp2_sp2_1 C4 C3 N7 C8 180.000 5.0 2 -A8O sp2_sp2_7 O14 C12 C9 C8 0.000 5.0 2 -A8O const_29 C1 C2 C3 C4 0.000 10.0 2 -A8O const_25 C6 C1 C2 C3 0.000 10.0 2 -A8O const_22 C2 C1 C6 C24 180.000 10.0 2 -A8O sp3_sp3_2 C16 C17 C18 O21 180.000 10.0 3 -A8O sp3_sp3_49 N15 C16 C17 C18 180.000 10.0 3 -A8O sp3_sp3_35 C17 C16 N15 C13 180.000 10.0 3 -A8O const_sp2_sp2_4 C22 C11 N7 C3 0.000 5.0 2 -A8O const_42 C9 C10 C11 C22 180.000 10.0 2 -A8O sp2_sp3_7 N7 C11 C22 H8 150.000 10.0 6 -A8O const_14 C11 C10 C9 C12 180.000 10.0 2 -A8O const_12 C23 C8 C9 C12 0.000 10.0 2 -A8O sp2_sp3_1 N7 C8 C23 H17 150.000 10.0 6 -A8O const_sp2_sp2_8 C23 C8 N7 C3 0.000 5.0 2 -A8O const_18 C4 C5 C6 C24 180.000 10.0 2 -A8O const_37 C3 C4 C5 C6 0.000 10.0 2 -A8O const_33 C2 C3 C4 C5 0.000 10.0 2 +A8O sp2_sp3_1 O14 C12 C13 N15 -60.000 20.0 6 +A8O sp3_sp3_1 C12 C13 N15 C20 -60.000 10.0 3 +A8O sp3_sp3_2 C18 C19 C20 N15 60.000 10.0 3 +A8O sp3_sp3_3 O21 C18 C19 C20 60.000 10.0 3 +A8O sp3_sp3_4 C19 C20 N15 C13 60.000 10.0 3 +A8O sp3_sp3_5 C19 C18 O21 H22 60.000 10.0 3 +A8O sp2_sp2_1 C4 C3 N7 C8 180.000 5.0 2 +A8O sp2_sp2_2 O14 C12 C9 C8 0.000 5.0 2 +A8O const_0 C1 C2 C3 C4 0.000 0.0 1 +A8O const_1 C6 C1 C2 C3 0.000 0.0 1 +A8O const_2 C2 C1 C6 C24 180.000 0.0 1 +A8O sp3_sp3_6 C16 C17 C18 O21 180.000 10.0 3 +A8O sp3_sp3_7 N15 C16 C17 C18 180.000 10.0 3 +A8O sp3_sp3_8 C17 C16 N15 C13 180.000 10.0 3 +A8O const_3 C22 C11 N7 C3 0.000 0.0 1 +A8O const_4 C9 C10 C11 C22 180.000 0.0 1 +A8O sp2_sp3_2 N7 C11 C22 H8 150.000 20.0 6 +A8O const_5 C11 C10 C9 C12 180.000 0.0 1 +A8O const_6 C23 C8 C9 C12 0.000 0.0 1 +A8O sp2_sp3_3 N7 C8 C23 H17 150.000 20.0 6 +A8O const_7 C23 C8 N7 C3 0.000 0.0 1 +A8O const_8 C4 C5 C6 C24 180.000 0.0 1 +A8O const_9 C3 C4 C5 C6 0.000 0.0 1 +A8O const_10 C2 C3 C4 C5 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -268,58 +323,84 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -A8O chir_1 N15 C13 C20 C16 both -A8O chir_2 C18 O21 C19 C17 both +A8O chir_1 N15 C13 C20 C16 both +A8O chir_2 C18 O21 C19 C17 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -A8O plan-1 C10 0.020 -A8O plan-1 C11 0.020 -A8O plan-1 C12 0.020 -A8O plan-1 C22 0.020 -A8O plan-1 C23 0.020 -A8O plan-1 C3 0.020 -A8O plan-1 C8 0.020 -A8O plan-1 C9 0.020 -A8O plan-1 H7 0.020 -A8O plan-1 N7 0.020 -A8O plan-2 C1 0.020 -A8O plan-2 C2 0.020 -A8O plan-2 C24 0.020 -A8O plan-2 C3 0.020 -A8O plan-2 C4 0.020 -A8O plan-2 C5 0.020 -A8O plan-2 C6 0.020 -A8O plan-2 H11 0.020 -A8O plan-2 H12 0.020 -A8O plan-2 H23 0.020 -A8O plan-2 H24 0.020 -A8O plan-2 N7 0.020 -A8O plan-3 C12 0.020 -A8O plan-3 C13 0.020 -A8O plan-3 C9 0.020 -A8O plan-3 O14 0.020 +A8O plan-1 C10 0.020 +A8O plan-1 C11 0.020 +A8O plan-1 C12 0.020 +A8O plan-1 C22 0.020 +A8O plan-1 C23 0.020 +A8O plan-1 C3 0.020 +A8O plan-1 C8 0.020 +A8O plan-1 C9 0.020 +A8O plan-1 H7 0.020 +A8O plan-1 N7 0.020 +A8O plan-2 C1 0.020 +A8O plan-2 C2 0.020 +A8O plan-2 C24 0.020 +A8O plan-2 C3 0.020 +A8O plan-2 C4 0.020 +A8O plan-2 C5 0.020 +A8O plan-2 C6 0.020 +A8O plan-2 H11 0.020 +A8O plan-2 H12 0.020 +A8O plan-2 H23 0.020 +A8O plan-2 H24 0.020 +A8O plan-2 N7 0.020 +A8O plan-3 C12 0.020 +A8O plan-3 C13 0.020 +A8O plan-3 C9 0.020 +A8O plan-3 O14 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +A8O ring-1 C17 NO +A8O ring-1 C16 NO +A8O ring-1 C19 NO +A8O ring-1 C20 NO +A8O ring-1 N15 NO +A8O ring-1 C18 NO +A8O ring-2 C11 YES +A8O ring-2 C10 YES +A8O ring-2 C8 YES +A8O ring-2 C9 YES +A8O ring-2 N7 YES +A8O ring-3 C5 YES +A8O ring-3 C4 YES +A8O ring-3 C3 YES +A8O ring-3 C2 YES +A8O ring-3 C1 YES +A8O ring-3 C6 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -A8O SMILES ACDLabs 12.01 C(N1CCC(CC1)O)C(c2cc(C)n(c2C)c3ccc(C#N)cc3)=O -A8O InChI InChI 1.03 InChI=1S/C20H23N3O2/c1-14-11-19(20(25)13-22-9-7-18(24)8-10-22)15(2)23(14)17-5-3-16(12-21)4-6-17/h3-6,11,18,24H,7-10,13H2,1-2H3 -A8O InChIKey InChI 1.03 WFOUOZGIXDMUJU-UHFFFAOYSA-N -A8O SMILES_CANONICAL CACTVS 3.385 Cc1cc(c(C)n1c2ccc(cc2)C#N)C(=O)CN3CCC(O)CC3 -A8O SMILES CACTVS 3.385 Cc1cc(c(C)n1c2ccc(cc2)C#N)C(=O)CN3CCC(O)CC3 -A8O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1cc(c(n1c2ccc(cc2)C#N)C)C(=O)CN3CCC(CC3)O -A8O SMILES "OpenEye OEToolkits" 2.0.6 Cc1cc(c(n1c2ccc(cc2)C#N)C)C(=O)CN3CCC(CC3)O +A8O SMILES ACDLabs 12.01 "C(N1CCC(CC1)O)C(c2cc(C)n(c2C)c3ccc(C#N)cc3)=O" +A8O InChI InChI 1.03 "InChI=1S/C20H23N3O2/c1-14-11-19(20(25)13-22-9-7-18(24)8-10-22)15(2)23(14)17-5-3-16(12-21)4-6-17/h3-6,11,18,24H,7-10,13H2,1-2H3" +A8O InChIKey InChI 1.03 WFOUOZGIXDMUJU-UHFFFAOYSA-N +A8O SMILES_CANONICAL CACTVS 3.385 "Cc1cc(c(C)n1c2ccc(cc2)C#N)C(=O)CN3CCC(O)CC3" +A8O SMILES CACTVS 3.385 "Cc1cc(c(C)n1c2ccc(cc2)C#N)C(=O)CN3CCC(O)CC3" +A8O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(c(n1c2ccc(cc2)C#N)C)C(=O)CN3CCC(CC3)O" +A8O SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(c(n1c2ccc(cc2)C#N)C)C(=O)CN3CCC(CC3)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -A8O acedrg 243 "dictionary generator" -A8O acedrg_database 11 "data source" -A8O rdkit 2017.03.2 "Chemoinformatics tool" -A8O refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +A8O acedrg 326 "dictionary generator" +A8O acedrg_database 12 "data source" +A8O rdkit 2023.03.3 "Chemoinformatics tool" +A8O servalcat 0.4.120 'optimization tool' diff --git a/a/A91.cif b/a/A91.cif index 81853f727..090be1d3b 100644 --- a/a/A91.cif +++ b/a/A91.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,109 +7,155 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -A91 A91 3-({2-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)ETHYNYL]BENZYL}AMINO)-1,3-OXAZOL-2(3H)-ONE NON-POLYMER 39 24 . -# +A91 A91 "3-({2-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)ETHYNYL]BENZYL}AMINO)-1,3-OXAZOL-2(3H)-ONE" NON-POLYMER 39 24 . + data_comp_A91 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -A91 C1 C CR15 0 2.541 30.101 25.260 -A91 C2 C CR15 0 3.375 30.868 26.023 -A91 N3 N NT 0 4.199 31.544 25.123 -A91 C4 C CR5 0 3.841 31.163 23.873 -A91 O5 O O2 0 2.812 30.267 23.914 -A91 O6 O O 0 4.348 31.552 22.847 -A91 N7 N NH1 0 5.229 32.455 25.441 -A91 C8 C CH2 0 5.144 33.309 26.610 -A91 C9 C CR6 0 5.886 34.619 26.457 -A91 C10 C CR6 0 5.432 35.627 25.576 -A91 C11 C CR16 0 6.147 36.824 25.463 -A91 C12 C CR16 0 7.292 37.033 26.201 -A91 C13 C CR16 0 7.747 36.057 27.065 -A91 C14 C CR16 0 7.050 34.861 27.191 -A91 C15 C CSP 0 4.243 35.454 24.785 -A91 C16 C CSP 0 3.249 35.292 24.139 -A91 C17 C CR6 0 2.054 35.027 23.387 -A91 C18 C CR16 0 1.451 36.012 22.600 -A91 C19 C CR6 0 0.299 35.690 21.899 -A91 N20 N NRD6 0 -0.230 34.455 21.974 -A91 C21 C CR6 0 0.402 33.544 22.755 -A91 N22 N NRD6 0 1.529 33.783 23.468 -A91 C23 C CH3 0 -0.414 36.684 21.030 -A91 N24 N NH2 0 -0.126 32.321 22.826 -A91 H1 H H 0 1.868 29.531 25.589 -A91 H2 H H 0 3.398 30.939 26.968 -A91 HN7 H H 0 5.931 32.509 24.932 -A91 H81 H H 0 5.507 32.829 27.371 -A91 H82 H H 0 4.211 33.496 26.796 -A91 H11 H H 0 5.844 37.494 24.876 -A91 H12 H H 0 7.765 37.845 26.116 -A91 H13 H H 0 8.531 36.201 27.570 -A91 H14 H H 0 7.367 34.199 27.783 -A91 H18 H H 0 1.818 36.870 22.547 -A91 H231 H H 0 -1.128 36.243 20.540 -A91 H232 H H 0 0.213 37.074 20.400 -A91 H233 H H 0 -0.792 37.387 21.583 -A91 H241 H H 0 -0.207 31.925 23.605 -A91 H242 H H 0 -0.390 31.916 22.094 +A91 C1 C1 C CR15 0 -0.764 0.336 4.022 +A91 C2 C2 C CR15 0 -0.514 -0.862 3.478 +A91 N3 N3 N NH0 0 0.619 -0.740 2.691 +A91 C4 C4 C CR5 0 1.051 0.551 2.803 +A91 O5 O5 O O 0 0.190 1.225 3.623 +A91 O6 O6 O O 0 2.006 1.074 2.289 +A91 N7 N7 N N31 0 1.280 -1.729 1.935 +A91 C8 C8 C CH2 0 0.390 -2.576 1.118 +A91 C9 C9 C CR6 0 1.065 -2.970 -0.181 +A91 C10 C10 C CR6 0 1.080 -2.113 -1.300 +A91 C11 C11 C CR16 0 1.710 -2.515 -2.481 +A91 C12 C12 C CR16 0 2.320 -3.749 -2.565 +A91 C13 C13 C CR16 0 2.312 -4.595 -1.481 +A91 C14 C14 C CR16 0 1.692 -4.210 -0.304 +A91 C15 C15 C CSP 0 0.458 -0.821 -1.252 +A91 C16 C16 C CSP 0 -0.073 0.247 -1.171 +A91 C17 C17 C CR6 0 -0.717 1.526 -1.032 +A91 C18 C18 C CR16 0 -0.981 2.312 -2.147 +A91 C19 C19 C CR6 0 -1.606 3.534 -1.944 +A91 N20 N20 N N20 0 -1.939 3.940 -0.707 +A91 C21 C21 C CR6 0 -1.647 3.116 0.325 +A91 N22 N22 N N20 0 -1.041 1.910 0.211 +A91 C23 C23 C CH3 0 -1.939 4.465 -3.072 +A91 N24 N24 N NH2 0 -1.982 3.525 1.556 +A91 H1 H1 H H 0 -1.482 0.542 4.596 +A91 H2 H2 H H 0 -1.038 -1.638 3.603 +A91 HN7 HN7 H H 0 1.843 -2.168 2.446 +A91 H81 H81 H H 0 -0.441 -2.101 0.921 +A91 H82 H82 H H 0 0.161 -3.384 1.621 +A91 H11 H11 H H 0 1.718 -1.937 -3.226 +A91 H12 H12 H H 0 2.744 -4.012 -3.368 +A91 H13 H13 H H 0 2.729 -5.440 -1.539 +A91 H14 H14 H H 0 1.691 -4.799 0.434 +A91 H18 H18 H H 0 -0.746 2.026 -3.017 +A91 H231 H231 H H 0 -2.706 5.008 -2.832 +A91 H232 H232 H H 0 -2.150 3.953 -3.868 +A91 H233 H233 H H 0 -1.181 5.041 -3.251 +A91 H241 H241 H H 0 -1.810 3.019 2.254 +A91 H242 H242 H H 0 -2.376 4.301 1.674 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +A91 C1 C[5a](C[5a]N[5a]H)(O[5a]C[5a])(H){1|N<3>,1|O<1>} +A91 C2 C[5a](C[5a]O[5a]H)(N[5a]C[5a]N)(H){1|O<1>} +A91 N3 N[5a](C[5a]C[5a]H)(C[5a]O[5a]O)(NCH){1|H<1>} +A91 C4 C[5a](N[5a]C[5a]N)(O[5a]C[5a])(O){2|H<1>} +A91 O5 O[5a](C[5a]C[5a]H)(C[5a]N[5a]O){1|H<1>,1|N<3>} +A91 O6 O(C[5a]N[5a]O[5a]) +A91 N7 N(N[5a]C[5a]2)(CC[6a]HH)(H) +A91 C8 C(C[6a]C[6a]2)(NN[5a]H)(H)2 +A91 C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHN){1|C<3>,2|H<1>} +A91 C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC){1|C<3>,2|H<1>} +A91 C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +A91 C12 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +A91 C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +A91 C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +A91 C15 C(C[6a]C[6a]2)(CC[6a]) +A91 C16 C(C[6a]C[6a]N[6a])(CC[6a]) +A91 C17 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC){1|C<4>,1|N<2>,1|N<3>} +A91 C18 C[6a](C[6a]N[6a]C)2(H){1|C<3>} +A91 C19 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CH3){1|C<2>,1|N<2>,1|N<3>} +A91 N20 N[6a](C[6a]C[6a]C)(C[6a]N[6a]N){1|C<3>,1|H<1>} +A91 C21 C[6a](N[6a]C[6a])2(NHH){1|C<2>,1|C<3>,1|C<4>} +A91 N22 N[6a](C[6a]C[6a]C)(C[6a]N[6a]N){1|C<3>,1|H<1>} +A91 C23 C(C[6a]C[6a]N[6a])(H)3 +A91 N24 N(C[6a]N[6a]2)(H)2 +A91 H1 H(C[5a]C[5a]O[5a]) +A91 H2 H(C[5a]C[5a]N[5a]) +A91 HN7 H(NN[5a]C) +A91 H81 H(CC[6a]HN) +A91 H82 H(CC[6a]HN) +A91 H11 H(C[6a]C[6a]2) +A91 H12 H(C[6a]C[6a]2) +A91 H13 H(C[6a]C[6a]2) +A91 H14 H(C[6a]C[6a]2) +A91 H18 H(C[6a]C[6a]2) +A91 H231 H(CC[6a]HH) +A91 H232 H(CC[6a]HH) +A91 H233 H(CC[6a]HH) +A91 H241 H(NC[6a]H) +A91 H242 H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -A91 C1 O5 SINGLE y 1.368 0.0174 1.368 0.0174 -A91 C1 C2 DOUBLE y 1.349 0.0200 1.349 0.0200 -A91 C2 N3 SINGLE y 1.398 0.0113 1.398 0.0113 -A91 N3 C4 SINGLE y 1.365 0.0136 1.365 0.0136 -A91 N3 N7 SINGLE n 1.411 0.0100 1.411 0.0100 -A91 C4 O5 SINGLE y 1.368 0.0171 1.368 0.0171 -A91 C4 O6 DOUBLE n 1.209 0.0100 1.209 0.0100 -A91 N7 C8 SINGLE n 1.449 0.0122 1.449 0.0122 -A91 C8 C9 SINGLE n 1.510 0.0100 1.510 0.0100 -A91 C9 C10 SINGLE y 1.407 0.0100 1.407 0.0100 -A91 C9 C14 DOUBLE y 1.393 0.0100 1.393 0.0100 -A91 C10 C15 SINGLE n 1.437 0.0100 1.437 0.0100 -A91 C10 C11 DOUBLE y 1.395 0.0100 1.395 0.0100 -A91 C11 C12 SINGLE y 1.375 0.0100 1.375 0.0100 -A91 C12 C13 DOUBLE y 1.376 0.0124 1.376 0.0124 -A91 C13 C14 SINGLE y 1.387 0.0100 1.387 0.0100 -A91 C15 C16 TRIPLE n 1.197 0.0100 1.197 0.0100 -A91 C16 C17 SINGLE n 1.436 0.0100 1.436 0.0100 -A91 C17 C18 DOUBLE y 1.396 0.0100 1.396 0.0100 -A91 C17 N22 SINGLE y 1.351 0.0100 1.351 0.0100 -A91 C18 C19 SINGLE y 1.382 0.0127 1.382 0.0127 -A91 C19 C23 SINGLE n 1.500 0.0105 1.500 0.0105 -A91 C19 N20 DOUBLE y 1.340 0.0100 1.340 0.0100 -A91 N20 C21 SINGLE y 1.350 0.0100 1.350 0.0100 -A91 C21 N22 DOUBLE y 1.349 0.0111 1.349 0.0111 -A91 C21 N24 SINGLE n 1.334 0.0100 1.334 0.0100 -A91 C1 H1 SINGLE n 1.082 0.0130 0.942 0.0200 -A91 C2 H2 SINGLE n 1.082 0.0130 0.948 0.0100 -A91 N7 HN7 SINGLE n 1.036 0.0160 0.869 0.0172 -A91 C8 H81 SINGLE n 1.089 0.0100 0.970 0.0100 -A91 C8 H82 SINGLE n 1.089 0.0100 0.970 0.0100 -A91 C11 H11 SINGLE n 1.082 0.0130 0.941 0.0168 -A91 C12 H12 SINGLE n 1.082 0.0130 0.944 0.0150 -A91 C13 H13 SINGLE n 1.082 0.0130 0.944 0.0175 -A91 C14 H14 SINGLE n 1.082 0.0130 0.943 0.0173 -A91 C18 H18 SINGLE n 1.082 0.0130 0.934 0.0100 -A91 C23 H231 SINGLE n 1.089 0.0100 0.971 0.0138 -A91 C23 H232 SINGLE n 1.089 0.0100 0.971 0.0138 -A91 C23 H233 SINGLE n 1.089 0.0100 0.971 0.0138 -A91 N24 H241 SINGLE n 1.016 0.0100 0.877 0.0200 -A91 N24 H242 SINGLE n 1.016 0.0100 0.877 0.0200 +A91 C1 O5 SINGLE y 1.366 0.0128 1.366 0.0128 +A91 C1 C2 DOUBLE y 1.340 0.0181 1.340 0.0181 +A91 C2 N3 SINGLE y 1.378 0.0126 1.378 0.0126 +A91 N3 C4 SINGLE y 1.363 0.0175 1.363 0.0175 +A91 N3 N7 SINGLE n 1.404 0.0100 1.404 0.0100 +A91 C4 O5 SINGLE y 1.367 0.0127 1.367 0.0127 +A91 C4 O6 DOUBLE n 1.204 0.0100 1.204 0.0100 +A91 N7 C8 SINGLE n 1.471 0.0100 1.471 0.0100 +A91 C8 C9 SINGLE n 1.511 0.0120 1.511 0.0120 +A91 C9 C10 SINGLE y 1.408 0.0100 1.408 0.0100 +A91 C9 C14 DOUBLE y 1.394 0.0100 1.394 0.0100 +A91 C10 C15 SINGLE n 1.434 0.0100 1.434 0.0100 +A91 C10 C11 DOUBLE y 1.398 0.0100 1.398 0.0100 +A91 C11 C12 SINGLE y 1.379 0.0100 1.379 0.0100 +A91 C12 C13 DOUBLE y 1.376 0.0151 1.376 0.0151 +A91 C13 C14 SINGLE y 1.385 0.0100 1.385 0.0100 +A91 C15 C16 TRIPLE n 1.196 0.0100 1.196 0.0100 +A91 C16 C17 SINGLE n 1.439 0.0100 1.439 0.0100 +A91 C17 C18 DOUBLE y 1.391 0.0100 1.391 0.0100 +A91 C17 N22 SINGLE y 1.341 0.0100 1.341 0.0100 +A91 C18 C19 SINGLE y 1.388 0.0100 1.388 0.0100 +A91 C19 C23 SINGLE n 1.499 0.0100 1.499 0.0100 +A91 C19 N20 DOUBLE y 1.343 0.0100 1.343 0.0100 +A91 N20 C21 SINGLE y 1.350 0.0100 1.350 0.0100 +A91 C21 N22 DOUBLE y 1.353 0.0100 1.353 0.0100 +A91 C21 N24 SINGLE n 1.335 0.0158 1.335 0.0158 +A91 C1 H1 SINGLE n 1.085 0.0150 0.942 0.0200 +A91 C2 H2 SINGLE n 1.085 0.0150 0.944 0.0136 +A91 N7 HN7 SINGLE n 1.018 0.0520 0.878 0.0200 +A91 C8 H81 SINGLE n 1.092 0.0100 0.978 0.0200 +A91 C8 H82 SINGLE n 1.092 0.0100 0.978 0.0200 +A91 C11 H11 SINGLE n 1.085 0.0150 0.943 0.0163 +A91 C12 H12 SINGLE n 1.085 0.0150 0.945 0.0183 +A91 C13 H13 SINGLE n 1.085 0.0150 0.944 0.0180 +A91 C14 H14 SINGLE n 1.085 0.0150 0.944 0.0143 +A91 C18 H18 SINGLE n 1.085 0.0150 0.945 0.0155 +A91 C23 H231 SINGLE n 1.092 0.0100 0.969 0.0191 +A91 C23 H232 SINGLE n 1.092 0.0100 0.969 0.0191 +A91 C23 H233 SINGLE n 1.092 0.0100 0.969 0.0191 +A91 N24 H241 SINGLE n 1.013 0.0120 0.877 0.0200 +A91 N24 H242 SINGLE n 1.013 0.0120 0.877 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -118,71 +163,72 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -A91 O5 C1 C2 110.906 1.50 -A91 O5 C1 H1 123.602 3.00 -A91 C2 C1 H1 125.492 2.40 -A91 C1 C2 N3 108.040 2.05 -A91 C1 C2 H2 127.218 1.50 -A91 N3 C2 H2 124.742 2.17 -A91 C2 N3 C4 108.641 1.96 -A91 C2 N3 N7 109.471 3.00 -A91 C4 N3 N7 109.471 3.00 -A91 N3 C4 O5 117.280 3.00 -A91 N3 C4 O6 121.741 1.81 -A91 O5 C4 O6 120.978 1.50 -A91 C1 O5 C4 106.170 1.50 -A91 N3 N7 C8 120.505 3.00 -A91 N3 N7 HN7 120.505 3.00 -A91 C8 N7 HN7 118.990 1.99 -A91 N7 C8 C9 113.601 1.88 -A91 N7 C8 H81 108.905 1.50 -A91 N7 C8 H82 108.905 1.50 -A91 C9 C8 H81 109.005 1.50 -A91 C9 C8 H82 109.005 1.50 -A91 H81 C8 H82 108.143 1.50 -A91 C8 C9 C10 120.908 1.50 -A91 C8 C9 C14 120.644 1.50 -A91 C10 C9 C14 118.447 1.50 -A91 C9 C10 C15 120.250 2.09 -A91 C9 C10 C11 119.717 1.50 -A91 C15 C10 C11 120.034 2.27 -A91 C10 C11 C12 120.453 1.50 -A91 C10 C11 H11 119.828 1.50 -A91 C12 C11 H11 119.719 1.50 -A91 C11 C12 C13 120.044 1.50 -A91 C11 C12 H12 119.932 1.50 -A91 C13 C12 H12 120.023 1.50 -A91 C12 C13 C14 120.044 1.50 -A91 C12 C13 H13 120.023 1.50 -A91 C14 C13 H13 119.932 1.50 -A91 C9 C14 C13 121.294 1.50 -A91 C9 C14 H14 119.134 1.50 -A91 C13 C14 H14 119.572 1.50 -A91 C10 C15 C16 180.000 3.00 -A91 C15 C16 C17 177.197 1.64 -A91 C16 C17 C18 121.201 1.50 -A91 C16 C17 N22 117.066 1.50 -A91 C18 C17 N22 121.733 1.50 -A91 C17 C18 C19 119.535 1.50 -A91 C17 C18 H18 120.223 1.50 -A91 C19 C18 H18 120.242 1.50 -A91 C18 C19 C23 122.481 1.50 -A91 C18 C19 N20 120.760 1.50 -A91 C23 C19 N20 116.759 1.50 -A91 C19 N20 C21 116.538 1.50 -A91 N20 C21 N22 124.420 1.50 -A91 N20 C21 N24 117.790 1.50 -A91 N22 C21 N24 117.790 1.50 -A91 C17 N22 C21 117.014 1.50 -A91 C19 C23 H231 109.592 1.50 -A91 C19 C23 H232 109.592 1.50 -A91 C19 C23 H233 109.592 1.50 -A91 H231 C23 H232 109.339 1.66 -A91 H231 C23 H233 109.339 1.66 -A91 H232 C23 H233 109.339 1.66 -A91 C21 N24 H241 119.826 1.50 -A91 C21 N24 H242 119.826 1.50 -A91 H241 N24 H242 120.348 1.96 +A91 O5 C1 C2 109.578 1.50 +A91 O5 C1 H1 124.603 3.00 +A91 C2 C1 H1 125.818 3.00 +A91 C1 C2 N3 107.381 1.50 +A91 C1 C2 H2 125.906 3.00 +A91 N3 C2 H2 126.713 1.50 +A91 C2 N3 C4 107.611 3.00 +A91 C2 N3 N7 125.173 2.57 +A91 C4 N3 N7 127.216 3.00 +A91 N3 C4 O5 108.119 1.50 +A91 N3 C4 O6 128.972 1.84 +A91 O5 C4 O6 122.909 1.50 +A91 C1 O5 C4 107.311 2.17 +A91 N3 N7 C8 111.734 1.50 +A91 N3 N7 HN7 109.713 3.00 +A91 C8 N7 HN7 114.826 3.00 +A91 N7 C8 C9 110.325 1.50 +A91 N7 C8 H81 109.528 1.50 +A91 N7 C8 H82 109.528 1.50 +A91 C9 C8 H81 109.011 1.50 +A91 C9 C8 H82 109.011 1.50 +A91 H81 C8 H82 108.100 1.50 +A91 C8 C9 C10 121.179 1.87 +A91 C8 C9 C14 120.777 2.06 +A91 C10 C9 C14 118.044 1.50 +A91 C9 C10 C15 120.356 2.45 +A91 C9 C10 C11 119.998 1.50 +A91 C15 C10 C11 119.646 3.00 +A91 C10 C11 C12 120.584 1.50 +A91 C10 C11 H11 119.644 1.50 +A91 C12 C11 H11 119.772 1.50 +A91 C11 C12 C13 120.042 1.50 +A91 C11 C12 H12 119.924 1.50 +A91 C13 C12 H12 120.034 1.50 +A91 C12 C13 C14 120.042 1.50 +A91 C12 C13 H13 120.034 1.50 +A91 C14 C13 H13 119.924 1.50 +A91 C9 C14 C13 121.292 1.50 +A91 C9 C14 H14 119.121 1.50 +A91 C13 C14 H14 119.587 1.50 +A91 C10 C15 C16 180.000 3.00 +A91 C15 C16 C17 180.000 3.00 +A91 C16 C17 C18 120.399 1.50 +A91 C16 C17 N22 116.832 1.67 +A91 C18 C17 N22 122.770 1.50 +A91 C17 C18 C19 118.408 1.50 +A91 C17 C18 H18 121.068 1.50 +A91 C19 C18 H18 120.525 1.50 +A91 C18 C19 C23 122.259 1.50 +A91 C18 C19 N20 121.148 1.50 +A91 C23 C19 N20 116.593 1.50 +A91 C19 N20 C21 117.071 1.50 +A91 N20 C21 N22 124.800 1.50 +A91 N20 C21 N24 117.600 1.50 +A91 N22 C21 N24 117.600 1.50 +A91 C17 N22 C21 115.805 1.50 +A91 C19 C23 H231 109.559 1.50 +A91 C19 C23 H232 109.559 1.50 +A91 C19 C23 H233 109.559 1.50 +A91 H231 C23 H232 109.327 3.00 +A91 H231 C23 H233 109.327 3.00 +A91 H232 C23 H233 109.327 3.00 +A91 C21 N24 H241 119.879 3.00 +A91 C21 N24 H242 119.879 3.00 +A91 H241 N24 H242 120.242 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -193,94 +239,113 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -A91 const_47 O5 C1 C2 N3 0.000 10.0 2 -A91 const_35 C2 C1 O5 C4 0.000 10.0 2 -A91 const_sp2_sp2_9 C10 C11 C12 C13 0.000 5.0 2 -A91 const_13 C11 C12 C13 C14 0.000 10.0 2 -A91 const_17 C12 C13 C14 C9 0.000 10.0 2 -A91 other_tor_3 C10 C15 C16 C17 180.000 10.0 1 -A91 other_tor_4 C15 C16 C17 C18 90.000 10.0 1 -A91 const_23 C16 C17 C18 C19 180.000 10.0 2 -A91 const_56 C16 C17 N22 C21 180.000 10.0 2 -A91 const_26 C17 C18 C19 C23 180.000 10.0 2 -A91 const_30 C23 C19 N20 C21 180.000 10.0 2 -A91 sp2_sp3_11 C18 C19 C23 H231 150.000 10.0 6 -A91 const_32 N24 C21 N20 C19 180.000 10.0 2 -A91 const_44 C1 C2 N3 N7 180.000 10.0 2 -A91 const_34 N24 C21 N22 C17 180.000 10.0 2 -A91 sp2_sp2_1 N20 C21 N24 H241 180.000 5.0 2 -A91 const_42 O6 C4 N3 N7 0.000 10.0 2 -A91 sp2_sp3_2 C2 N3 N7 C8 -90.000 10.0 6 -A91 const_38 O6 C4 O5 C1 180.000 10.0 2 -A91 sp3_sp3_1 C9 C8 N7 N3 180.000 10.0 3 -A91 sp2_sp3_6 C10 C9 C8 N7 -90.000 10.0 6 -A91 const_52 C13 C14 C9 C8 180.000 10.0 2 -A91 const_sp2_sp2_4 C15 C10 C9 C8 0.000 5.0 2 -A91 const_sp2_sp2_7 C15 C10 C11 C12 180.000 5.0 2 -A91 other_tor_1 C16 C15 C10 C9 90.000 10.0 1 +A91 const_0 O5 C1 C2 N3 0.000 0.0 1 +A91 const_1 C2 C1 O5 C4 0.000 0.0 1 +A91 const_2 C10 C11 C12 C13 0.000 0.0 1 +A91 const_3 C11 C12 C13 C14 0.000 0.0 1 +A91 const_4 C12 C13 C14 C9 0.000 0.0 1 +A91 const_5 C16 C17 C18 C19 180.000 0.0 1 +A91 const_6 C16 C17 N22 C21 180.000 0.0 1 +A91 const_7 C17 C18 C19 C23 180.000 0.0 1 +A91 const_8 C23 C19 N20 C21 180.000 0.0 1 +A91 sp2_sp3_1 C18 C19 C23 H231 150.000 20.0 6 +A91 const_9 N24 C21 N20 C19 180.000 0.0 1 +A91 const_10 C1 C2 N3 N7 180.000 0.0 1 +A91 const_11 N24 C21 N22 C17 180.000 0.0 1 +A91 sp2_sp2_1 N20 C21 N24 H241 180.000 5.0 2 +A91 const_12 O6 C4 N3 N7 0.000 0.0 1 +A91 sp2_sp3_2 C2 N3 N7 C8 -90.000 20.0 6 +A91 const_13 O6 C4 O5 C1 180.000 0.0 1 +A91 sp3_sp3_1 C9 C8 N7 N3 180.000 10.0 3 +A91 sp2_sp3_3 C10 C9 C8 N7 -90.000 20.0 6 +A91 const_14 C13 C14 C9 C8 180.000 0.0 1 +A91 const_15 C15 C10 C9 C8 0.000 0.0 1 +A91 const_16 C15 C10 C11 C12 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -A91 plan-1 C1 0.020 -A91 plan-1 C2 0.020 -A91 plan-1 C4 0.020 -A91 plan-1 H1 0.020 -A91 plan-1 H2 0.020 -A91 plan-1 N3 0.020 -A91 plan-1 N7 0.020 -A91 plan-1 O5 0.020 -A91 plan-1 O6 0.020 -A91 plan-2 C10 0.020 -A91 plan-2 C11 0.020 -A91 plan-2 C12 0.020 -A91 plan-2 C13 0.020 -A91 plan-2 C14 0.020 -A91 plan-2 C15 0.020 -A91 plan-2 C8 0.020 -A91 plan-2 C9 0.020 -A91 plan-2 H11 0.020 -A91 plan-2 H12 0.020 -A91 plan-2 H13 0.020 -A91 plan-2 H14 0.020 -A91 plan-3 C16 0.020 -A91 plan-3 C17 0.020 -A91 plan-3 C18 0.020 -A91 plan-3 C19 0.020 -A91 plan-3 C21 0.020 -A91 plan-3 C23 0.020 -A91 plan-3 H18 0.020 -A91 plan-3 N20 0.020 -A91 plan-3 N22 0.020 -A91 plan-3 N24 0.020 -A91 plan-4 C8 0.020 -A91 plan-4 HN7 0.020 -A91 plan-4 N3 0.020 -A91 plan-4 N7 0.020 -A91 plan-5 C21 0.020 -A91 plan-5 H241 0.020 -A91 plan-5 H242 0.020 -A91 plan-5 N24 0.020 +A91 plan-1 C1 0.020 +A91 plan-1 C2 0.020 +A91 plan-1 C4 0.020 +A91 plan-1 H1 0.020 +A91 plan-1 H2 0.020 +A91 plan-1 N3 0.020 +A91 plan-1 N7 0.020 +A91 plan-1 O5 0.020 +A91 plan-1 O6 0.020 +A91 plan-2 C10 0.020 +A91 plan-2 C11 0.020 +A91 plan-2 C12 0.020 +A91 plan-2 C13 0.020 +A91 plan-2 C14 0.020 +A91 plan-2 C15 0.020 +A91 plan-2 C8 0.020 +A91 plan-2 C9 0.020 +A91 plan-2 H11 0.020 +A91 plan-2 H12 0.020 +A91 plan-2 H13 0.020 +A91 plan-2 H14 0.020 +A91 plan-3 C16 0.020 +A91 plan-3 C17 0.020 +A91 plan-3 C18 0.020 +A91 plan-3 C19 0.020 +A91 plan-3 C21 0.020 +A91 plan-3 C23 0.020 +A91 plan-3 H18 0.020 +A91 plan-3 N20 0.020 +A91 plan-3 N22 0.020 +A91 plan-3 N24 0.020 +A91 plan-4 C21 0.020 +A91 plan-4 H241 0.020 +A91 plan-4 H242 0.020 +A91 plan-4 N24 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +A91 ring-1 C1 YES +A91 ring-1 C2 YES +A91 ring-1 N3 YES +A91 ring-1 C4 YES +A91 ring-1 O5 YES +A91 ring-2 C9 YES +A91 ring-2 C10 YES +A91 ring-2 C11 YES +A91 ring-2 C12 YES +A91 ring-2 C13 YES +A91 ring-2 C14 YES +A91 ring-3 C17 YES +A91 ring-3 C18 YES +A91 ring-3 C19 YES +A91 ring-3 N20 YES +A91 ring-3 C21 YES +A91 ring-3 N22 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -A91 SMILES ACDLabs 10.04 O=C3OC=CN3NCc2ccccc2C#Cc1nc(nc(c1)C)N -A91 SMILES_CANONICAL CACTVS 3.341 Cc1cc(nc(N)n1)C#Cc2ccccc2CNN3C=COC3=O -A91 SMILES CACTVS 3.341 Cc1cc(nc(N)n1)C#Cc2ccccc2CNN3C=COC3=O -A91 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(nc(n1)N)C#Cc2ccccc2CNN3C=COC3=O -A91 SMILES "OpenEye OEToolkits" 1.5.0 Cc1cc(nc(n1)N)C#Cc2ccccc2CNN3C=COC3=O -A91 InChI InChI 1.03 InChI=1S/C17H15N5O2/c1-12-10-15(21-16(18)20-12)7-6-13-4-2-3-5-14(13)11-19-22-8-9-24-17(22)23/h2-5,8-10,19H,11H2,1H3,(H2,18,20,21) -A91 InChIKey InChI 1.03 ZUJWSOPIDUWELP-UHFFFAOYSA-N +A91 SMILES ACDLabs 10.04 "O=C3OC=CN3NCc2ccccc2C#Cc1nc(nc(c1)C)N" +A91 SMILES_CANONICAL CACTVS 3.341 "Cc1cc(nc(N)n1)C#Cc2ccccc2CNN3C=COC3=O" +A91 SMILES CACTVS 3.341 "Cc1cc(nc(N)n1)C#Cc2ccccc2CNN3C=COC3=O" +A91 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(nc(n1)N)C#Cc2ccccc2CNN3C=COC3=O" +A91 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(nc(n1)N)C#Cc2ccccc2CNN3C=COC3=O" +A91 InChI InChI 1.03 "InChI=1S/C17H15N5O2/c1-12-10-15(21-16(18)20-12)7-6-13-4-2-3-5-14(13)11-19-22-8-9-24-17(22)23/h2-5,8-10,19H,11H2,1H3,(H2,18,20,21)" +A91 InChIKey InChI 1.03 ZUJWSOPIDUWELP-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -A91 acedrg 243 "dictionary generator" -A91 acedrg_database 11 "data source" -A91 rdkit 2017.03.2 "Chemoinformatics tool" -A91 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +A91 acedrg 326 "dictionary generator" +A91 acedrg_database 12 "data source" +A91 rdkit 2023.03.3 "Chemoinformatics tool" +A91 servalcat 0.4.120 'optimization tool' diff --git a/a/ABZ.cif b/a/ABZ.cif index b05758a22..9637d8a83 100644 --- a/a/ABZ.cif +++ b/a/ABZ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,114 +7,162 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ABZ ABZ 4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE NON-POLYMER 41 27 . -# +ABZ ABZ "4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE" NON-POLYMER 41 27 . + data_comp_ABZ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ABZ C1 C CR6 0 142.803 -23.407 73.980 -ABZ C7 C CH2 0 143.433 -24.111 72.788 -ABZ C2 C CR56 0 142.699 -21.995 73.992 -ABZ N10 N NR5 0 142.125 -20.013 74.889 -ABZ C3 C CR56 0 142.110 -21.368 75.113 -ABZ C4 C CR16 0 141.634 -22.103 76.198 -ABZ C5 C CR16 0 141.746 -23.480 76.163 -ABZ C6 C CR6 0 142.318 -24.128 75.080 -ABZ C25 C CR15 0 143.066 -20.949 73.089 -ABZ C8 C CR6 0 142.456 -24.501 71.706 -ABZ N1 N NRD6 0 142.551 -23.883 70.518 -ABZ C9 C CR6 0 141.658 -24.259 69.570 -ABZ N5 N NH1 0 141.744 -23.646 68.362 -ABZ N2 N NRD6 0 140.715 -25.196 69.760 -ABZ C10 C CR6 0 140.693 -25.762 70.982 -ABZ N4 N NH2 0 139.776 -26.695 71.226 -ABZ N3 N NRD6 0 141.547 -25.446 71.989 -ABZ C11 C CR6 0 140.748 -23.427 67.382 -ABZ C12 C CR16 0 139.482 -22.938 67.731 -ABZ C13 C CR16 0 138.522 -22.730 66.761 -ABZ C14 C CR6 0 138.806 -23.004 65.423 -ABZ C15 C CR16 0 140.064 -23.491 65.067 -ABZ C16 C CR16 0 141.025 -23.700 66.035 -ABZ C17 C CSP 0 137.803 -22.786 64.412 -ABZ N6 N NSP 0 137.033 -22.634 63.571 -ABZ C26 C CR15 0 142.701 -19.772 73.671 -ABZ CL CL CL 0 142.413 -25.864 75.132 -ABZ H71 H H 0 143.899 -24.915 73.103 -ABZ H72 H H 0 144.110 -23.512 72.402 -ABZ H10 H H 0 141.812 -19.391 75.444 -ABZ H4 H H 0 141.245 -21.673 76.934 -ABZ H5 H H 0 141.427 -23.982 76.890 -ABZ H25 H H 0 143.480 -21.054 72.253 -ABZ HN5 H H 0 142.541 -23.348 68.158 -ABZ HN41 H H 0 140.013 -27.451 71.603 -ABZ HN42 H H 0 138.939 -26.551 71.008 -ABZ H12 H H 0 139.287 -22.752 68.633 -ABZ H13 H H 0 137.675 -22.401 67.009 -ABZ H15 H H 0 140.263 -23.678 64.167 -ABZ H16 H H 0 141.873 -24.029 65.792 -ABZ H26 H H 0 142.824 -18.918 73.297 +ABZ C1 C1 C CR6 0 -2.027 -0.595 -2.547 +ABZ C7 C7 C CH2 0 -0.837 0.331 -2.666 +ABZ C2 C2 C CR56 0 -3.317 -0.047 -2.295 +ABZ N10 N10 N NH1 0 -5.528 -0.135 -1.944 +ABZ C3 C3 C CR56 0 -4.422 -0.905 -2.182 +ABZ C4 C4 C CR16 0 -4.295 -2.283 -2.308 +ABZ C5 C5 C CR16 0 -3.044 -2.803 -2.549 +ABZ C6 C6 C CR6 0 -1.930 -1.984 -2.666 +ABZ C25 C25 C CR15 0 -3.814 1.288 -2.113 +ABZ C8 C8 C CR6 0 -0.236 0.693 -1.333 +ABZ N1 N1 N N20 0 0.803 -0.013 -0.890 +ABZ C9 C9 C CR6 0 1.332 0.345 0.293 +ABZ N5 N5 N NH1 0 2.388 -0.403 0.732 +ABZ N2 N2 N N20 0 0.826 1.331 1.042 +ABZ C10 C10 C CR6 0 -0.223 1.993 0.527 +ABZ N4 N4 N NH2 0 -0.747 2.999 1.232 +ABZ N3 N3 N N20 0 -0.792 1.701 -0.666 +ABZ C11 C11 C CR6 0 3.338 -0.314 1.787 +ABZ C12 C12 C CR16 0 3.530 0.834 2.563 +ABZ C13 C13 C CR16 0 4.463 0.854 3.575 +ABZ C14 C14 C CR6 0 5.216 -0.279 3.857 +ABZ C15 C15 C CR16 0 5.025 -1.431 3.104 +ABZ C16 C16 C CR16 0 4.096 -1.450 2.087 +ABZ C17 C17 C CSP 0 6.187 -0.259 4.921 +ABZ N6 N6 N NSP 0 6.956 -0.244 5.766 +ABZ C26 C26 C CR15 0 -5.152 1.179 -1.904 +ABZ CL CL CL CL 0 -0.377 -2.712 -2.970 +ABZ H71 H71 H H 0 -1.122 1.156 -3.116 +ABZ H72 H72 H H 0 -0.149 -0.085 -3.227 +ABZ H10 H10 H H 0 -6.342 -0.435 -1.834 +ABZ H4 H4 H H 0 -5.042 -2.845 -2.230 +ABZ H5 H5 H H 0 -2.946 -3.733 -2.635 +ABZ H25 H25 H H 0 -3.312 2.083 -2.133 +ABZ HN5 HN5 H H 0 2.503 -1.109 0.221 +ABZ HN41 HN41 H H 0 -1.433 3.449 0.920 +ABZ HN42 HN42 H H 0 -0.408 3.216 2.013 +ABZ H12 H12 H H 0 3.033 1.610 2.377 +ABZ H13 H13 H H 0 4.583 1.643 4.080 +ABZ H15 H15 H H 0 5.530 -2.207 3.286 +ABZ H16 H16 H H 0 3.975 -2.236 1.583 +ABZ H26 H26 H H 0 -5.749 1.900 -1.751 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ABZ C1 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]Cl)(CC[6a]HH){1|N<3>,2|C<3>,2|H<1>} +ABZ C7 C(C[6a]C[5a,6a]C[6a])(C[6a]N[6a]2)(H)2 +ABZ C2 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|Cl<1>,1|C<3>,3|H<1>} +ABZ N10 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>} +ABZ C3 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>} +ABZ C4 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|Cl<1>,1|H<1>,3|C<3>} +ABZ C5 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]Cl)(H){1|C<3>,1|C<4>,1|N<3>} +ABZ C6 C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(Cl){1|H<1>,2|C<3>} +ABZ C25 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>} +ABZ C8 C[6a](N[6a]C[6a])2(CC[6a]HH){1|N<2>,2|N<3>} +ABZ N1 N[6a](C[6a]N[6a]C)(C[6a]N[6a]N){1|C<3>} +ABZ C9 C[6a](N[6a]C[6a])2(NC[6a]H){1|C<4>,1|N<2>,1|N<3>} +ABZ N5 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +ABZ N2 N[6a](C[6a]N[6a]N)2{1|C<3>} +ABZ C10 C[6a](N[6a]C[6a])2(NHH){1|C<4>,1|N<2>,1|N<3>} +ABZ N4 N(C[6a]N[6a]2)(H)2 +ABZ N3 N[6a](C[6a]N[6a]C)(C[6a]N[6a]N){1|C<3>} +ABZ C11 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,2|H<1>} +ABZ C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +ABZ C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +ABZ C14 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +ABZ C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +ABZ C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +ABZ C17 C(C[6a]C[6a]2)(N) +ABZ N6 N(CC[6a]) +ABZ C26 C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>} +ABZ CL Cl(C[6a]C[6a]2) +ABZ H71 H(CC[6a]2H) +ABZ H72 H(CC[6a]2H) +ABZ H10 H(N[5a]C[5a,6a]C[5a]) +ABZ H4 H(C[6a]C[5a,6a]C[6a]) +ABZ H5 H(C[6a]C[6a]2) +ABZ H25 H(C[5a]C[5a,6a]C[5a]) +ABZ HN5 H(NC[6a]2) +ABZ HN41 H(NC[6a]H) +ABZ HN42 H(NC[6a]H) +ABZ H12 H(C[6a]C[6a]2) +ABZ H13 H(C[6a]C[6a]2) +ABZ H15 H(C[6a]C[6a]2) +ABZ H16 H(C[6a]C[6a]2) +ABZ H26 H(C[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ABZ C1 C7 SINGLE n 1.518 0.0100 1.518 0.0100 -ABZ C1 C2 SINGLE y 1.409 0.0134 1.409 0.0134 -ABZ C1 C6 DOUBLE y 1.392 0.0108 1.392 0.0108 -ABZ C7 C8 SINGLE n 1.507 0.0100 1.507 0.0100 -ABZ C2 C3 DOUBLE y 1.411 0.0100 1.411 0.0100 -ABZ C2 C25 SINGLE y 1.430 0.0100 1.430 0.0100 -ABZ N10 C3 SINGLE y 1.373 0.0100 1.373 0.0100 -ABZ N10 C26 SINGLE y 1.369 0.0100 1.369 0.0100 -ABZ C3 C4 SINGLE y 1.392 0.0100 1.392 0.0100 -ABZ C4 C5 DOUBLE y 1.378 0.0100 1.378 0.0100 -ABZ C5 C6 SINGLE y 1.381 0.0106 1.381 0.0106 -ABZ C6 CL SINGLE n 1.737 0.0106 1.737 0.0106 -ABZ C25 C26 DOUBLE y 1.362 0.0100 1.362 0.0100 -ABZ C8 N1 DOUBLE y 1.335 0.0125 1.335 0.0125 -ABZ C8 N3 SINGLE y 1.335 0.0125 1.335 0.0125 -ABZ N1 C9 SINGLE y 1.347 0.0123 1.347 0.0123 -ABZ C9 N5 SINGLE n 1.352 0.0129 1.352 0.0129 -ABZ C9 N2 DOUBLE y 1.337 0.0108 1.337 0.0108 -ABZ N5 C11 SINGLE n 1.413 0.0102 1.413 0.0102 -ABZ N2 C10 SINGLE y 1.343 0.0100 1.343 0.0100 -ABZ C10 N4 SINGLE n 1.331 0.0100 1.331 0.0100 -ABZ C10 N3 DOUBLE y 1.355 0.0100 1.355 0.0100 -ABZ C11 C12 DOUBLE y 1.398 0.0100 1.398 0.0100 -ABZ C11 C16 SINGLE y 1.398 0.0100 1.398 0.0100 -ABZ C12 C13 SINGLE y 1.377 0.0100 1.377 0.0100 -ABZ C13 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 -ABZ C14 C15 SINGLE y 1.392 0.0100 1.392 0.0100 -ABZ C14 C17 SINGLE n 1.441 0.0112 1.441 0.0112 -ABZ C15 C16 DOUBLE y 1.377 0.0100 1.377 0.0100 -ABZ C17 N6 TRIPLE n 1.149 0.0200 1.149 0.0200 -ABZ C7 H71 SINGLE n 1.089 0.0100 0.983 0.0145 -ABZ C7 H72 SINGLE n 1.089 0.0100 0.983 0.0145 -ABZ N10 H10 SINGLE n 1.016 0.0100 0.890 0.0200 -ABZ C4 H4 SINGLE n 1.082 0.0130 0.937 0.0100 -ABZ C5 H5 SINGLE n 1.082 0.0130 0.939 0.0105 -ABZ C25 H25 SINGLE n 1.082 0.0130 0.939 0.0147 -ABZ N5 HN5 SINGLE n 1.016 0.0100 0.874 0.0200 -ABZ N4 HN41 SINGLE n 1.016 0.0100 0.877 0.0200 -ABZ N4 HN42 SINGLE n 1.016 0.0100 0.877 0.0200 -ABZ C12 H12 SINGLE n 1.082 0.0130 0.941 0.0138 -ABZ C13 H13 SINGLE n 1.082 0.0130 0.941 0.0168 -ABZ C15 H15 SINGLE n 1.082 0.0130 0.941 0.0168 -ABZ C16 H16 SINGLE n 1.082 0.0130 0.941 0.0138 -ABZ C26 H26 SINGLE n 1.082 0.0130 0.941 0.0154 +ABZ C1 C7 SINGLE n 1.510 0.0100 1.510 0.0100 +ABZ C1 C2 SINGLE y 1.421 0.0161 1.421 0.0161 +ABZ C1 C6 DOUBLE y 1.391 0.0119 1.391 0.0119 +ABZ C7 C8 SINGLE n 1.506 0.0100 1.506 0.0100 +ABZ C2 C3 DOUBLE y 1.405 0.0100 1.405 0.0100 +ABZ C2 C25 SINGLE y 1.436 0.0100 1.436 0.0100 +ABZ N10 C3 SINGLE y 1.368 0.0100 1.368 0.0100 +ABZ N10 C26 SINGLE y 1.367 0.0100 1.367 0.0100 +ABZ C3 C4 SINGLE y 1.392 0.0100 1.392 0.0100 +ABZ C4 C5 DOUBLE y 1.377 0.0100 1.377 0.0100 +ABZ C5 C6 SINGLE y 1.386 0.0104 1.386 0.0104 +ABZ C6 CL SINGLE n 1.740 0.0109 1.740 0.0109 +ABZ C25 C26 DOUBLE y 1.358 0.0111 1.358 0.0111 +ABZ C8 N1 DOUBLE y 1.331 0.0100 1.331 0.0100 +ABZ C8 N3 SINGLE y 1.331 0.0100 1.331 0.0100 +ABZ N1 C9 SINGLE y 1.342 0.0100 1.342 0.0100 +ABZ C9 N5 SINGLE n 1.356 0.0124 1.356 0.0124 +ABZ C9 N2 DOUBLE y 1.337 0.0100 1.337 0.0100 +ABZ N5 C11 SINGLE n 1.414 0.0100 1.414 0.0100 +ABZ N2 C10 SINGLE y 1.343 0.0100 1.343 0.0100 +ABZ C10 N4 SINGLE n 1.333 0.0100 1.333 0.0100 +ABZ C10 N3 DOUBLE y 1.355 0.0100 1.355 0.0100 +ABZ C11 C12 DOUBLE y 1.394 0.0100 1.394 0.0100 +ABZ C11 C16 SINGLE y 1.394 0.0100 1.394 0.0100 +ABZ C12 C13 SINGLE y 1.377 0.0100 1.377 0.0100 +ABZ C13 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 +ABZ C14 C15 SINGLE y 1.392 0.0100 1.392 0.0100 +ABZ C14 C17 SINGLE n 1.440 0.0107 1.440 0.0107 +ABZ C15 C16 DOUBLE y 1.377 0.0100 1.377 0.0100 +ABZ C17 N6 TRIPLE n 1.143 0.0104 1.143 0.0104 +ABZ C7 H71 SINGLE n 1.092 0.0100 0.982 0.0144 +ABZ C7 H72 SINGLE n 1.092 0.0100 0.982 0.0144 +ABZ N10 H10 SINGLE n 1.013 0.0120 0.875 0.0200 +ABZ C4 H4 SINGLE n 1.085 0.0150 0.938 0.0100 +ABZ C5 H5 SINGLE n 1.085 0.0150 0.939 0.0126 +ABZ C25 H25 SINGLE n 1.085 0.0150 0.941 0.0100 +ABZ N5 HN5 SINGLE n 1.013 0.0120 0.876 0.0200 +ABZ N4 HN41 SINGLE n 1.013 0.0120 0.877 0.0200 +ABZ N4 HN42 SINGLE n 1.013 0.0120 0.877 0.0200 +ABZ C12 H12 SINGLE n 1.085 0.0150 0.942 0.0140 +ABZ C13 H13 SINGLE n 1.085 0.0150 0.944 0.0152 +ABZ C15 H15 SINGLE n 1.085 0.0150 0.944 0.0152 +ABZ C16 H16 SINGLE n 1.085 0.0150 0.942 0.0140 +ABZ C26 H26 SINGLE n 1.085 0.0150 0.949 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -123,76 +170,77 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ABZ C7 C1 C2 121.645 2.87 -ABZ C7 C1 C6 119.689 1.50 -ABZ C2 C1 C6 118.666 1.50 -ABZ C1 C7 C8 113.560 2.26 -ABZ C1 C7 H71 108.214 1.50 -ABZ C1 C7 H72 108.214 1.50 -ABZ C8 C7 H71 108.837 1.50 -ABZ C8 C7 H72 108.837 1.50 -ABZ H71 C7 H72 107.731 1.50 -ABZ C1 C2 C3 118.808 1.50 -ABZ C1 C2 C25 134.329 3.00 -ABZ C3 C2 C25 106.863 1.50 -ABZ C3 N10 C26 108.679 1.50 -ABZ C3 N10 H10 125.818 1.60 -ABZ C26 N10 H10 125.503 2.15 -ABZ C2 C3 N10 107.444 1.50 -ABZ C2 C3 C4 122.206 1.50 -ABZ N10 C3 C4 130.350 1.50 -ABZ C3 C4 C5 118.551 1.50 -ABZ C3 C4 H4 120.740 1.50 -ABZ C5 C4 H4 120.709 1.50 -ABZ C4 C5 C6 120.764 1.50 -ABZ C4 C5 H5 119.390 1.50 -ABZ C6 C5 H5 119.847 1.50 -ABZ C1 C6 C5 121.005 1.50 -ABZ C1 C6 CL 120.071 1.50 -ABZ C5 C6 CL 118.924 1.50 -ABZ C2 C25 C26 107.174 1.50 -ABZ C2 C25 H25 126.358 1.50 -ABZ C26 C25 H25 126.468 1.50 -ABZ C7 C8 N1 117.945 1.53 -ABZ C7 C8 N3 117.945 1.53 -ABZ N1 C8 N3 124.109 1.50 -ABZ C8 N1 C9 115.844 1.50 -ABZ N1 C9 N5 117.354 2.95 -ABZ N1 C9 N2 123.978 1.50 -ABZ N5 C9 N2 118.668 2.86 -ABZ C9 N5 C11 129.384 1.99 -ABZ C9 N5 HN5 114.882 1.54 -ABZ C11 N5 HN5 115.734 1.50 -ABZ C9 N2 C10 115.568 1.50 -ABZ N2 C10 N4 118.059 1.50 -ABZ N2 C10 N3 124.656 1.50 -ABZ N4 C10 N3 117.284 1.50 -ABZ C10 N4 HN41 119.826 1.50 -ABZ C10 N4 HN42 119.826 1.50 -ABZ HN41 N4 HN42 120.348 1.96 -ABZ C8 N3 C10 115.844 1.50 -ABZ N5 C11 C12 120.554 3.00 -ABZ N5 C11 C16 120.554 3.00 -ABZ C12 C11 C16 118.893 1.50 -ABZ C11 C12 C13 120.239 1.50 -ABZ C11 C12 H12 119.721 1.50 -ABZ C13 C12 H12 120.040 1.50 -ABZ C12 C13 C14 120.262 1.50 -ABZ C12 C13 H13 119.488 1.50 -ABZ C14 C13 H13 120.250 1.50 -ABZ C13 C14 C15 120.106 1.50 -ABZ C13 C14 C17 119.947 1.50 -ABZ C15 C14 C17 119.947 1.50 -ABZ C14 C15 C16 120.262 1.50 -ABZ C14 C15 H15 120.250 1.50 -ABZ C16 C15 H15 119.488 1.50 -ABZ C11 C16 C15 120.239 1.50 -ABZ C11 C16 H16 119.721 1.50 -ABZ C15 C16 H16 120.040 1.50 -ABZ C14 C17 N6 177.968 1.50 -ABZ N10 C26 C25 109.839 1.50 -ABZ N10 C26 H26 124.652 1.59 -ABZ C25 C26 H26 125.509 1.67 +ABZ C7 C1 C2 121.900 3.00 +ABZ C7 C1 C6 120.858 2.17 +ABZ C2 C1 C6 117.243 1.50 +ABZ C1 C7 C8 113.428 3.00 +ABZ C1 C7 H71 108.797 1.50 +ABZ C1 C7 H72 108.797 1.50 +ABZ C8 C7 H71 108.846 1.50 +ABZ C8 C7 H72 108.846 1.50 +ABZ H71 C7 H72 107.712 1.50 +ABZ C1 C2 C3 119.962 1.95 +ABZ C1 C2 C25 133.066 3.00 +ABZ C3 C2 C25 106.971 1.50 +ABZ C3 N10 C26 108.812 1.50 +ABZ C3 N10 H10 125.584 3.00 +ABZ C26 N10 H10 125.604 3.00 +ABZ C2 C3 N10 107.551 1.50 +ABZ C2 C3 C4 122.327 1.50 +ABZ N10 C3 C4 130.122 1.50 +ABZ C3 C4 C5 118.506 1.50 +ABZ C3 C4 H4 120.807 1.50 +ABZ C5 C4 H4 120.686 1.50 +ABZ C4 C5 C6 120.865 1.50 +ABZ C4 C5 H5 119.329 1.50 +ABZ C6 C5 H5 119.806 1.50 +ABZ C1 C6 C5 121.097 1.50 +ABZ C1 C6 CL 118.764 1.50 +ABZ C5 C6 CL 120.139 1.50 +ABZ C2 C25 C26 106.638 1.50 +ABZ C2 C25 H25 126.637 1.50 +ABZ C26 C25 H25 126.725 1.50 +ABZ C7 C8 N1 117.928 2.58 +ABZ C7 C8 N3 117.928 2.58 +ABZ N1 C8 N3 124.145 3.00 +ABZ C8 N1 C9 116.063 2.04 +ABZ N1 C9 N5 117.672 3.00 +ABZ N1 C9 N2 123.849 2.05 +ABZ N5 C9 N2 118.479 3.00 +ABZ C9 N5 C11 129.169 3.00 +ABZ C9 N5 HN5 114.799 3.00 +ABZ C11 N5 HN5 116.032 3.00 +ABZ C9 N2 C10 115.382 2.04 +ABZ N2 C10 N4 118.051 2.61 +ABZ N2 C10 N3 124.498 1.50 +ABZ N4 C10 N3 117.451 1.50 +ABZ C10 N4 HN41 119.879 3.00 +ABZ C10 N4 HN42 119.879 3.00 +ABZ HN41 N4 HN42 120.242 3.00 +ABZ C8 N3 C10 116.063 2.04 +ABZ N5 C11 C12 120.613 3.00 +ABZ N5 C11 C16 120.613 3.00 +ABZ C12 C11 C16 118.774 1.50 +ABZ C11 C12 C13 120.239 1.50 +ABZ C11 C12 H12 119.739 1.50 +ABZ C13 C12 H12 120.023 1.50 +ABZ C12 C13 C14 120.397 1.50 +ABZ C12 C13 H13 119.441 1.50 +ABZ C14 C13 H13 120.162 1.50 +ABZ C13 C14 C15 119.954 1.50 +ABZ C13 C14 C17 120.023 1.50 +ABZ C15 C14 C17 120.023 1.50 +ABZ C14 C15 C16 120.397 1.50 +ABZ C14 C15 H15 120.162 1.50 +ABZ C16 C15 H15 119.441 1.50 +ABZ C11 C16 C15 120.239 1.50 +ABZ C11 C16 H16 119.739 1.50 +ABZ C15 C16 H16 120.023 1.50 +ABZ C14 C17 N6 180.000 3.00 +ABZ N10 C26 C25 110.028 1.50 +ABZ N10 C26 H26 124.202 3.00 +ABZ C25 C26 H26 125.770 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -203,103 +251,140 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ABZ sp2_sp3_2 C2 C1 C7 C8 -90.000 10.0 6 -ABZ const_33 C7 C1 C2 C3 180.000 10.0 2 -ABZ const_66 C7 C1 C6 CL 0.000 10.0 2 -ABZ const_sp2_sp2_4 N5 C9 N1 C8 180.000 5.0 2 -ABZ sp2_sp2_1 N1 C9 N5 C11 180.000 5.0 2 -ABZ const_sp2_sp2_6 N5 C9 N2 C10 180.000 5.0 2 -ABZ sp2_sp2_5 C12 C11 N5 C9 180.000 5.0 2 -ABZ const_sp2_sp2_8 N4 C10 N2 C9 180.000 5.0 2 -ABZ sp2_sp2_9 N2 C10 N4 HN41 180.000 5.0 2 -ABZ const_10 N4 C10 N3 C8 180.000 10.0 2 -ABZ const_13 N5 C11 C12 C13 180.000 10.0 2 -ABZ const_75 N5 C11 C16 C15 180.000 10.0 2 -ABZ const_15 C11 C12 C13 C14 0.000 10.0 2 -ABZ const_20 C12 C13 C14 C17 180.000 10.0 2 -ABZ sp2_sp3_8 N1 C8 C7 C1 -90.000 10.0 6 -ABZ const_25 C17 C14 C15 C16 180.000 10.0 2 -ABZ other_tor_1 N6 C17 C14 C13 90.000 10.0 1 -ABZ const_27 C14 C15 C16 C11 0.000 10.0 2 -ABZ const_36 C1 C2 C3 N10 180.000 10.0 2 -ABZ const_69 C1 C2 C25 C26 180.000 10.0 2 -ABZ const_55 C25 C26 N10 C3 0.000 10.0 2 -ABZ const_51 C2 C3 N10 C26 0.000 10.0 2 -ABZ const_39 C2 C3 C4 C5 0.000 10.0 2 -ABZ const_43 C3 C4 C5 C6 0.000 10.0 2 -ABZ const_48 C4 C5 C6 CL 180.000 10.0 2 -ABZ const_59 C2 C25 C26 N10 0.000 10.0 2 -ABZ const_sp2_sp2_2 C7 C8 N1 C9 180.000 5.0 2 -ABZ const_72 C7 C8 N3 C10 180.000 10.0 2 +ABZ sp2_sp3_1 C2 C1 C7 C8 -90.000 20.0 6 +ABZ const_0 C7 C1 C2 C3 180.000 0.0 1 +ABZ const_1 C7 C1 C6 CL 0.000 0.0 1 +ABZ const_2 N5 C9 N1 C8 180.000 0.0 1 +ABZ sp2_sp2_1 N1 C9 N5 C11 180.000 5.0 2 +ABZ const_3 N5 C9 N2 C10 180.000 0.0 1 +ABZ sp2_sp2_2 C12 C11 N5 C9 180.000 5.0 2 +ABZ const_4 N4 C10 N2 C9 180.000 0.0 1 +ABZ sp2_sp2_3 N2 C10 N4 HN41 180.000 5.0 2 +ABZ const_5 N4 C10 N3 C8 180.000 0.0 1 +ABZ const_6 N5 C11 C12 C13 180.000 0.0 1 +ABZ const_7 N5 C11 C16 C15 180.000 0.0 1 +ABZ const_8 C11 C12 C13 C14 0.000 0.0 1 +ABZ const_9 C12 C13 C14 C17 180.000 0.0 1 +ABZ sp2_sp3_2 N1 C8 C7 C1 -90.000 20.0 6 +ABZ const_10 C17 C14 C15 C16 180.000 0.0 1 +ABZ const_11 C14 C15 C16 C11 0.000 0.0 1 +ABZ const_12 C1 C2 C3 N10 180.000 0.0 1 +ABZ const_13 C1 C2 C25 C26 180.000 0.0 1 +ABZ const_14 C25 C26 N10 C3 0.000 0.0 1 +ABZ const_15 C2 C3 N10 C26 0.000 0.0 1 +ABZ const_16 C2 C3 C4 C5 0.000 0.0 1 +ABZ const_17 C3 C4 C5 C6 0.000 0.0 1 +ABZ const_18 C4 C5 C6 CL 180.000 0.0 1 +ABZ const_19 C2 C25 C26 N10 0.000 0.0 1 +ABZ const_20 C7 C8 N1 C9 180.000 0.0 1 +ABZ const_21 C7 C8 N3 C10 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ABZ plan-1 C1 0.020 -ABZ plan-1 C2 0.020 -ABZ plan-1 C25 0.020 -ABZ plan-1 C26 0.020 -ABZ plan-1 C3 0.020 -ABZ plan-1 C4 0.020 -ABZ plan-1 C5 0.020 -ABZ plan-1 C6 0.020 -ABZ plan-1 C7 0.020 -ABZ plan-1 CL 0.020 -ABZ plan-1 H10 0.020 -ABZ plan-1 H25 0.020 -ABZ plan-1 H26 0.020 -ABZ plan-1 H4 0.020 -ABZ plan-1 H5 0.020 -ABZ plan-1 N10 0.020 -ABZ plan-2 C10 0.020 -ABZ plan-2 C7 0.020 -ABZ plan-2 C8 0.020 -ABZ plan-2 C9 0.020 -ABZ plan-2 N1 0.020 -ABZ plan-2 N2 0.020 -ABZ plan-2 N3 0.020 -ABZ plan-2 N4 0.020 -ABZ plan-2 N5 0.020 -ABZ plan-3 C11 0.020 -ABZ plan-3 C12 0.020 -ABZ plan-3 C13 0.020 -ABZ plan-3 C14 0.020 -ABZ plan-3 C15 0.020 -ABZ plan-3 C16 0.020 -ABZ plan-3 C17 0.020 -ABZ plan-3 H12 0.020 -ABZ plan-3 H13 0.020 -ABZ plan-3 H15 0.020 -ABZ plan-3 H16 0.020 -ABZ plan-3 N5 0.020 -ABZ plan-4 C11 0.020 -ABZ plan-4 C9 0.020 -ABZ plan-4 HN5 0.020 -ABZ plan-4 N5 0.020 -ABZ plan-5 C10 0.020 -ABZ plan-5 HN41 0.020 -ABZ plan-5 HN42 0.020 -ABZ plan-5 N4 0.020 +ABZ plan-1 C1 0.020 +ABZ plan-1 C2 0.020 +ABZ plan-1 C25 0.020 +ABZ plan-1 C3 0.020 +ABZ plan-1 C4 0.020 +ABZ plan-1 C5 0.020 +ABZ plan-1 C6 0.020 +ABZ plan-1 C7 0.020 +ABZ plan-1 CL 0.020 +ABZ plan-1 H4 0.020 +ABZ plan-1 H5 0.020 +ABZ plan-1 N10 0.020 +ABZ plan-2 C10 0.020 +ABZ plan-2 C7 0.020 +ABZ plan-2 C8 0.020 +ABZ plan-2 C9 0.020 +ABZ plan-2 N1 0.020 +ABZ plan-2 N2 0.020 +ABZ plan-2 N3 0.020 +ABZ plan-2 N4 0.020 +ABZ plan-2 N5 0.020 +ABZ plan-3 C11 0.020 +ABZ plan-3 C12 0.020 +ABZ plan-3 C13 0.020 +ABZ plan-3 C14 0.020 +ABZ plan-3 C15 0.020 +ABZ plan-3 C16 0.020 +ABZ plan-3 C17 0.020 +ABZ plan-3 H12 0.020 +ABZ plan-3 H13 0.020 +ABZ plan-3 H15 0.020 +ABZ plan-3 H16 0.020 +ABZ plan-3 N5 0.020 +ABZ plan-4 C1 0.020 +ABZ plan-4 C2 0.020 +ABZ plan-4 C25 0.020 +ABZ plan-4 C26 0.020 +ABZ plan-4 C3 0.020 +ABZ plan-4 C4 0.020 +ABZ plan-4 H10 0.020 +ABZ plan-4 H25 0.020 +ABZ plan-4 H26 0.020 +ABZ plan-4 N10 0.020 +ABZ plan-5 C11 0.020 +ABZ plan-5 C9 0.020 +ABZ plan-5 HN5 0.020 +ABZ plan-5 N5 0.020 +ABZ plan-6 C10 0.020 +ABZ plan-6 HN41 0.020 +ABZ plan-6 HN42 0.020 +ABZ plan-6 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ABZ ring-1 C1 YES +ABZ ring-1 C2 YES +ABZ ring-1 C3 YES +ABZ ring-1 C4 YES +ABZ ring-1 C5 YES +ABZ ring-1 C6 YES +ABZ ring-2 C8 YES +ABZ ring-2 N1 YES +ABZ ring-2 C9 YES +ABZ ring-2 N2 YES +ABZ ring-2 C10 YES +ABZ ring-2 N3 YES +ABZ ring-3 C11 YES +ABZ ring-3 C12 YES +ABZ ring-3 C13 YES +ABZ ring-3 C14 YES +ABZ ring-3 C15 YES +ABZ ring-3 C16 YES +ABZ ring-4 C2 YES +ABZ ring-4 N10 YES +ABZ ring-4 C3 YES +ABZ ring-4 C25 YES +ABZ ring-4 C26 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -ABZ SMILES ACDLabs 10.04 N#Cc1ccc(cc1)Nc2nc(nc(n2)Cc3c(Cl)ccc4c3ccn4)N -ABZ SMILES_CANONICAL CACTVS 3.341 Nc1nc(Cc2c(Cl)ccc3[nH]ccc23)nc(Nc4ccc(cc4)C#N)n1 -ABZ SMILES CACTVS 3.341 Nc1nc(Cc2c(Cl)ccc3[nH]ccc23)nc(Nc4ccc(cc4)C#N)n1 -ABZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C#N)Nc2nc(nc(n2)N)Cc3c4cc[nH]c4ccc3Cl -ABZ SMILES "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C#N)Nc2nc(nc(n2)N)Cc3c4cc[nH]c4ccc3Cl -ABZ InChI InChI 1.03 InChI=1S/C19H14ClN7/c20-15-5-6-16-13(7-8-23-16)14(15)9-17-25-18(22)27-19(26-17)24-12-3-1-11(10-21)2-4-12/h1-8,23H,9H2,(H3,22,24,25,26,27) -ABZ InChIKey InChI 1.03 SOKOHDQTKSROQZ-UHFFFAOYSA-N +ABZ SMILES ACDLabs 10.04 "N#Cc1ccc(cc1)Nc2nc(nc(n2)Cc3c(Cl)ccc4c3ccn4)N" +ABZ SMILES_CANONICAL CACTVS 3.341 "Nc1nc(Cc2c(Cl)ccc3[nH]ccc23)nc(Nc4ccc(cc4)C#N)n1" +ABZ SMILES CACTVS 3.341 "Nc1nc(Cc2c(Cl)ccc3[nH]ccc23)nc(Nc4ccc(cc4)C#N)n1" +ABZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C#N)Nc2nc(nc(n2)N)Cc3c4cc[nH]c4ccc3Cl" +ABZ SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C#N)Nc2nc(nc(n2)N)Cc3c4cc[nH]c4ccc3Cl" +ABZ InChI InChI 1.03 "InChI=1S/C19H14ClN7/c20-15-5-6-16-13(7-8-23-16)14(15)9-17-25-18(22)27-19(26-17)24-12-3-1-11(10-21)2-4-12/h1-8,23H,9H2,(H3,22,24,25,26,27)" +ABZ InChIKey InChI 1.03 SOKOHDQTKSROQZ-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ABZ acedrg 243 "dictionary generator" -ABZ acedrg_database 11 "data source" -ABZ rdkit 2017.03.2 "Chemoinformatics tool" -ABZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ABZ acedrg 326 "dictionary generator" +ABZ acedrg_database 12 "data source" +ABZ rdkit 2023.03.3 "Chemoinformatics tool" +ABZ servalcat 0.4.120 'optimization tool' diff --git a/a/AC7.cif b/a/AC7.cif index 3829dc6f1..ec9a26afa 100644 --- a/a/AC7.cif +++ b/a/AC7.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,156 +7,226 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AC7 AC7 "dimethyl 3,3'-(6-methoxy-6-oxohex-1-ene-1,1-diyl)bis(5-cyano-6-methoxybenzoate)" NON-POLYMER 63 37 . -# +AC7 AC7 "dimethyl 3,3'-(6-methoxy-6-oxohex-1-ene-1,1-diyl)bis(5-cyano-6-methoxybenzoate)" NON-POLYMER 63 37 . + data_comp_AC7 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AC7 C1 C CR16 0 50.402 -29.129 38.306 -AC7 O1 O O2 0 50.691 -30.195 34.792 -AC7 C2 C CR6 0 50.986 -29.410 37.075 -AC7 O2 O O2 0 45.953 -33.311 42.571 -AC7 C3 C CR6 0 50.175 -29.898 36.028 -AC7 O3 O O2 0 50.044 -23.763 36.455 -AC7 C4 C CR6 0 48.805 -30.095 36.230 -AC7 C5 C CR16 0 48.243 -29.806 37.474 -AC7 O5 O O2 0 52.797 -27.921 37.031 -AC7 C6 C CR6 0 49.037 -29.321 38.516 -AC7 C7 C C 0 52.442 -29.196 36.874 -AC7 O7 O O2 0 48.971 -33.777 43.082 -AC7 C8 C C 0 48.431 -29.015 39.844 -AC7 C9 C C1 0 48.469 -27.786 40.371 -AC7 C10 C CR6 0 46.584 -32.290 41.908 -AC7 C11 C CR6 0 45.849 -31.131 41.638 -AC7 C12 C CR16 0 46.455 -30.069 40.967 -AC7 C13 C CR6 0 47.789 -30.154 40.561 -AC7 C14 C CR16 0 48.515 -31.313 40.836 -AC7 C15 C CR6 0 47.933 -32.386 41.504 -AC7 C16 C C 0 48.730 -33.608 41.781 -AC7 C17 C CH2 0 48.238 -26.478 39.655 -AC7 C18 C CH2 0 49.488 -25.611 39.555 -AC7 C19 C CH2 0 49.314 -24.450 38.583 -AC7 C20 C C 0 49.599 -24.808 37.146 -AC7 C21 C CH3 0 51.420 -23.820 36.004 -AC7 C22 C CH3 0 50.736 -29.093 33.888 -AC7 C23 C CH3 0 45.358 -34.290 41.723 -AC7 C24 C CH3 0 53.619 -27.621 38.187 -AC7 C25 C CH3 0 48.582 -35.050 43.657 -AC7 O35 O O 0 53.225 -30.067 36.595 -AC7 O36 O O 0 49.133 -34.361 40.931 -AC7 O37 O O 0 49.443 -25.898 36.658 -AC7 N69 N NSP 0 47.375 -31.063 34.303 -AC7 N74 N NSP 0 43.389 -30.932 42.419 -AC7 C77 C CSP 0 47.976 -30.593 35.165 -AC7 C82 C CSP 0 44.473 -31.030 42.050 -AC7 H1 H H 0 50.943 -28.801 39.009 -AC7 H5 H H 0 47.315 -29.938 37.615 -AC7 H9 H H 0 48.660 -27.724 41.294 -AC7 H12 H H 0 45.959 -29.283 40.782 -AC7 H14 H H 0 49.419 -31.375 40.563 -AC7 H17 H H 0 47.542 -25.975 40.132 -AC7 H17A H H 0 47.907 -26.665 38.749 -AC7 H18 H H 0 50.240 -26.169 39.266 -AC7 H18A H H 0 49.701 -25.259 40.444 -AC7 H19 H H 0 49.913 -23.721 38.855 -AC7 H19A H H 0 48.394 -24.115 38.650 -AC7 H21 H H 0 51.536 -24.581 35.413 -AC7 H21A H H 0 52.009 -23.911 36.770 -AC7 H21B H H 0 51.635 -23.003 35.526 -AC7 H22 H H 0 51.290 -28.388 34.261 -AC7 H22A H H 0 49.837 -28.756 33.740 -AC7 H22B H H 0 51.113 -29.387 33.042 -AC7 H23 H H 0 46.042 -34.698 41.166 -AC7 H23A H H 0 44.688 -33.869 41.159 -AC7 H23B H H 0 44.936 -34.974 42.268 -AC7 H24 H H 0 54.449 -28.121 38.133 -AC7 H24A H H 0 53.144 -27.867 38.996 -AC7 H24B H H 0 53.815 -26.671 38.203 -AC7 H25 H H 0 49.092 -35.763 43.241 -AC7 H25A H H 0 47.635 -35.199 43.508 -AC7 H25B H H 0 48.761 -35.039 44.611 +AC7 C1 C1 C CR16 0 1.779 -1.957 1.121 +AC7 O1 O1 O O 0 1.836 -5.485 0.363 +AC7 C2 C2 C CR6 0 2.189 -3.274 0.924 +AC7 O2 O2 O O 0 -4.200 2.023 -2.078 +AC7 C3 C3 C CR6 0 1.246 -4.237 0.479 +AC7 O3 O3 O O 0 2.643 5.121 -0.548 +AC7 C4 C4 C CR6 0 -0.080 -3.807 0.239 +AC7 C5 C5 C CR16 0 -0.441 -2.477 0.443 +AC7 O5 O5 O O 0 4.022 -4.825 1.018 +AC7 C6 C6 C CR6 0 0.485 -1.516 0.828 +AC7 C7 C7 C C 0 3.627 -3.562 1.228 +AC7 O7 O7 O O 0 -5.449 2.359 -0.033 +AC7 C8 C8 C C 0 0.065 -0.090 1.086 +AC7 C9 C9 C C1 0 0.569 0.592 2.135 +AC7 C10 C10 C CR6 0 -3.099 1.446 -1.468 +AC7 C11 C11 C CR6 0 -1.940 0.845 -2.014 +AC7 C12 C12 C CR16 0 -0.945 0.341 -1.179 +AC7 C13 C13 C CR6 0 -1.002 0.499 0.198 +AC7 C14 C14 C CR16 0 -2.164 1.054 0.736 +AC7 C15 C15 C CR6 0 -3.177 1.586 -0.059 +AC7 C16 C16 C C 0 -4.328 2.189 0.683 +AC7 C17 C17 C CH2 0 0.645 2.062 2.455 +AC7 C18 C18 C CH2 0 1.812 2.763 1.750 +AC7 C19 C19 C CH2 0 1.507 3.236 0.323 +AC7 C20 C20 C C 0 2.704 3.777 -0.405 +AC7 C21 C21 C CH3 0 3.708 5.819 -1.247 +AC7 C22 C22 C CH3 0 1.191 -6.678 -0.090 +AC7 C23 C23 C CH3 0 -4.532 1.919 -3.465 +AC7 C24 C24 C CH3 0 5.392 -5.189 1.332 +AC7 C25 C25 C CH3 0 -6.593 2.985 0.604 +AC7 O35 O35 O O 0 4.378 -2.712 1.647 +AC7 O36 O36 O O 0 -4.238 2.531 1.839 +AC7 O37 O37 O O 0 3.612 3.085 -0.816 +AC7 N69 N69 N NSP 0 -1.941 -5.400 -0.572 +AC7 N74 N74 N NSP 0 -1.582 0.563 -4.555 +AC7 C77 C77 C CSP 0 -1.102 -4.710 -0.213 +AC7 C82 C82 C CSP 0 -1.759 0.696 -3.433 +AC7 H1 H1 H H 0 2.418 -1.323 1.398 +AC7 H5 H5 H H 0 -1.334 -2.219 0.266 +AC7 H9 H9 H H 0 0.910 0.049 2.827 +AC7 H12 H12 H H 0 -0.177 -0.053 -1.568 +AC7 H14 H14 H H 0 -2.230 1.139 1.673 +AC7 H17 H17 H H 0 0.752 2.175 3.424 +AC7 H17A H17A H H 0 -0.195 2.502 2.210 +AC7 H18 H18 H H 0 2.580 2.153 1.727 +AC7 H18A H18A H H 0 2.075 3.537 2.290 +AC7 H19 H19 H H 0 0.813 3.930 0.361 +AC7 H19A H19A H H 0 1.142 2.483 -0.192 +AC7 H21 H21 H H 0 4.545 5.688 -0.772 +AC7 H21A H21A H H 0 3.501 6.766 -1.287 +AC7 H21B H21B H H 0 3.788 5.465 -2.148 +AC7 H22 H22 H H 0 0.459 -6.901 0.507 +AC7 H22A H22A H H 0 1.833 -7.407 -0.096 +AC7 H22B H22B H H 0 0.851 -6.544 -0.990 +AC7 H23 H23 H H 0 -3.883 2.411 -3.993 +AC7 H23A H23A H H 0 -5.416 2.293 -3.612 +AC7 H23B H23B H H 0 -4.530 0.985 -3.730 +AC7 H24 H24 H H 0 6.001 -4.657 0.794 +AC7 H24A H24A H H 0 5.529 -6.130 1.134 +AC7 H24B H24B H H 0 5.562 -5.032 2.275 +AC7 H25 H25 H H 0 -6.874 2.451 1.365 +AC7 H25A H25A H H 0 -7.324 3.045 -0.033 +AC7 H25B H25B H H 0 -6.352 3.878 0.900 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AC7 C1 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|O<2>} +AC7 O1 O(C[6a]C[6a]2)(CH3) +AC7 C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<2>,2|C<3>} +AC7 O2 O(C[6a]C[6a]2)(CH3) +AC7 C3 C[6a](C[6a]C[6a]C)2(OC){1|C<3>,2|H<1>} +AC7 O3 O(CH3)(CCO) +AC7 C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN){3|C<3>} +AC7 C5 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|O<2>} +AC7 O5 O(CC[6a]O)(CH3) +AC7 C6 C[6a](C[6a]C[6a]H)2(CC[6a]C){1|C<2>,2|C<3>} +AC7 C7 C(C[6a]C[6a]2)(OC)(O) +AC7 O7 O(CC[6a]O)(CH3) +AC7 C8 C(C[6a]C[6a]2)2(CCH) +AC7 C9 C(CC[6a]2)(CCHH)(H) +AC7 C10 C[6a](C[6a]C[6a]C)2(OC){1|C<3>,2|H<1>} +AC7 C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN){3|C<3>} +AC7 C12 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|O<2>} +AC7 C13 C[6a](C[6a]C[6a]H)2(CC[6a]C){1|C<2>,2|C<3>} +AC7 C14 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|O<2>} +AC7 C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(COO){1|C<2>,2|C<3>} +AC7 C16 C(C[6a]C[6a]2)(OC)(O) +AC7 C17 C(CCHH)(CCH)(H)2 +AC7 C18 C(CCHH)2(H)2 +AC7 C19 C(CCHH)(COO)(H)2 +AC7 C20 C(CCHH)(OC)(O) +AC7 C21 C(OC)(H)3 +AC7 C22 C(OC[6a])(H)3 +AC7 C23 C(OC[6a])(H)3 +AC7 C24 C(OC)(H)3 +AC7 C25 C(OC)(H)3 +AC7 O35 O(CC[6a]O) +AC7 O36 O(CC[6a]O) +AC7 O37 O(CCO) +AC7 N69 N(CC[6a]) +AC7 N74 N(CC[6a]) +AC7 C77 C(C[6a]C[6a]2)(N) +AC7 C82 C(C[6a]C[6a]2)(N) +AC7 H1 H(C[6a]C[6a]2) +AC7 H5 H(C[6a]C[6a]2) +AC7 H9 H(CCC) +AC7 H12 H(C[6a]C[6a]2) +AC7 H14 H(C[6a]C[6a]2) +AC7 H17 H(CCCH) +AC7 H17A H(CCCH) +AC7 H18 H(CCCH) +AC7 H18A H(CCCH) +AC7 H19 H(CCCH) +AC7 H19A H(CCCH) +AC7 H21 H(CHHO) +AC7 H21A H(CHHO) +AC7 H21B H(CHHO) +AC7 H22 H(CHHO) +AC7 H22A H(CHHO) +AC7 H22B H(CHHO) +AC7 H23 H(CHHO) +AC7 H23A H(CHHO) +AC7 H23B H(CHHO) +AC7 H24 H(CHHO) +AC7 H24A H(CHHO) +AC7 H24B H(CHHO) +AC7 H25 H(CHHO) +AC7 H25A H(CHHO) +AC7 H25B H(CHHO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AC7 C1 C2 DOUBLE y 1.388 0.0100 1.388 0.0100 -AC7 C1 C6 SINGLE y 1.391 0.0100 1.391 0.0100 -AC7 O1 C22 SINGLE n 1.424 0.0117 1.424 0.0117 -AC7 O1 C3 SINGLE n 1.369 0.0102 1.369 0.0102 -AC7 C2 C3 SINGLE y 1.405 0.0112 1.405 0.0112 -AC7 C2 C7 SINGLE n 1.484 0.0106 1.484 0.0106 -AC7 O2 C10 SINGLE n 1.369 0.0102 1.369 0.0102 -AC7 O2 C23 SINGLE n 1.424 0.0117 1.424 0.0117 -AC7 C3 C4 DOUBLE y 1.393 0.0100 1.393 0.0100 -AC7 O3 C21 SINGLE n 1.447 0.0130 1.447 0.0130 -AC7 O3 C20 SINGLE n 1.328 0.0136 1.328 0.0136 -AC7 C4 C77 SINGLE n 1.438 0.0100 1.438 0.0100 -AC7 C4 C5 SINGLE y 1.390 0.0116 1.390 0.0116 -AC7 C5 C6 DOUBLE y 1.393 0.0115 1.393 0.0115 -AC7 O5 C7 SINGLE n 1.332 0.0114 1.332 0.0114 -AC7 O5 C24 SINGLE n 1.448 0.0100 1.448 0.0100 -AC7 C6 C8 SINGLE n 1.491 0.0100 1.491 0.0100 -AC7 C7 O35 DOUBLE n 1.204 0.0101 1.204 0.0101 -AC7 O7 C16 SINGLE n 1.332 0.0114 1.332 0.0114 -AC7 O7 C25 SINGLE n 1.448 0.0100 1.448 0.0100 -AC7 C8 C9 DOUBLE n 1.337 0.0100 1.337 0.0100 -AC7 C8 C13 SINGLE n 1.491 0.0100 1.491 0.0100 -AC7 C9 C17 SINGLE n 1.507 0.0192 1.507 0.0192 -AC7 C10 C15 DOUBLE y 1.405 0.0112 1.405 0.0112 -AC7 C10 C11 SINGLE y 1.393 0.0100 1.393 0.0100 -AC7 C11 C12 DOUBLE y 1.390 0.0116 1.390 0.0116 -AC7 C11 C82 SINGLE n 1.438 0.0100 1.438 0.0100 -AC7 C12 C13 SINGLE y 1.393 0.0115 1.393 0.0115 -AC7 C13 C14 DOUBLE y 1.391 0.0100 1.391 0.0100 -AC7 C14 C15 SINGLE y 1.388 0.0100 1.388 0.0100 -AC7 C15 C16 SINGLE n 1.484 0.0106 1.484 0.0106 -AC7 C16 O36 DOUBLE n 1.204 0.0101 1.204 0.0101 -AC7 C17 C18 SINGLE n 1.523 0.0175 1.523 0.0175 -AC7 C18 C19 SINGLE n 1.521 0.0157 1.521 0.0157 -AC7 C19 C20 SINGLE n 1.503 0.0174 1.503 0.0174 -AC7 C20 O37 DOUBLE n 1.203 0.0150 1.203 0.0150 -AC7 N69 C77 TRIPLE n 1.149 0.0200 1.149 0.0200 -AC7 N74 C82 TRIPLE n 1.149 0.0200 1.149 0.0200 -AC7 C1 H1 SINGLE n 1.082 0.0130 0.946 0.0200 -AC7 C5 H5 SINGLE n 1.082 0.0130 0.948 0.0147 -AC7 C9 H9 SINGLE n 1.082 0.0130 0.944 0.0100 -AC7 C12 H12 SINGLE n 1.082 0.0130 0.948 0.0147 -AC7 C14 H14 SINGLE n 1.082 0.0130 0.946 0.0200 -AC7 C17 H17 SINGLE n 1.089 0.0100 0.983 0.0180 -AC7 C17 H17A SINGLE n 1.089 0.0100 0.983 0.0180 -AC7 C18 H18 SINGLE n 1.089 0.0100 0.980 0.0178 -AC7 C18 H18A SINGLE n 1.089 0.0100 0.980 0.0178 -AC7 C19 H19 SINGLE n 1.089 0.0100 0.981 0.0185 -AC7 C19 H19A SINGLE n 1.089 0.0100 0.981 0.0185 -AC7 C21 H21 SINGLE n 1.089 0.0100 0.970 0.0175 -AC7 C21 H21A SINGLE n 1.089 0.0100 0.970 0.0175 -AC7 C21 H21B SINGLE n 1.089 0.0100 0.970 0.0175 -AC7 C22 H22 SINGLE n 1.089 0.0100 0.971 0.0157 -AC7 C22 H22A SINGLE n 1.089 0.0100 0.971 0.0157 -AC7 C22 H22B SINGLE n 1.089 0.0100 0.971 0.0157 -AC7 C23 H23 SINGLE n 1.089 0.0100 0.971 0.0157 -AC7 C23 H23A SINGLE n 1.089 0.0100 0.971 0.0157 -AC7 C23 H23B SINGLE n 1.089 0.0100 0.971 0.0157 -AC7 C24 H24 SINGLE n 1.089 0.0100 0.970 0.0175 -AC7 C24 H24A SINGLE n 1.089 0.0100 0.970 0.0175 -AC7 C24 H24B SINGLE n 1.089 0.0100 0.970 0.0175 -AC7 C25 H25 SINGLE n 1.089 0.0100 0.970 0.0175 -AC7 C25 H25A SINGLE n 1.089 0.0100 0.970 0.0175 -AC7 C25 H25B SINGLE n 1.089 0.0100 0.970 0.0175 +AC7 C1 C2 DOUBLE y 1.388 0.0100 1.388 0.0100 +AC7 C1 C6 SINGLE y 1.395 0.0100 1.395 0.0100 +AC7 O1 C22 SINGLE n 1.424 0.0142 1.424 0.0142 +AC7 O1 C3 SINGLE n 1.375 0.0100 1.375 0.0100 +AC7 C2 C3 SINGLE y 1.405 0.0118 1.405 0.0118 +AC7 C2 C7 SINGLE n 1.484 0.0101 1.484 0.0101 +AC7 O2 C10 SINGLE n 1.375 0.0100 1.375 0.0100 +AC7 O2 C23 SINGLE n 1.424 0.0142 1.424 0.0142 +AC7 C3 C4 DOUBLE y 1.399 0.0111 1.399 0.0111 +AC7 O3 C21 SINGLE n 1.447 0.0133 1.447 0.0133 +AC7 O3 C20 SINGLE n 1.333 0.0200 1.333 0.0200 +AC7 C4 C77 SINGLE n 1.436 0.0100 1.436 0.0100 +AC7 C4 C5 SINGLE y 1.394 0.0100 1.394 0.0100 +AC7 C5 C6 DOUBLE y 1.389 0.0100 1.389 0.0100 +AC7 O5 C7 SINGLE n 1.332 0.0119 1.332 0.0119 +AC7 O5 C24 SINGLE n 1.448 0.0100 1.448 0.0100 +AC7 C6 C8 SINGLE n 1.493 0.0100 1.493 0.0100 +AC7 C7 O35 DOUBLE n 1.204 0.0105 1.204 0.0105 +AC7 O7 C16 SINGLE n 1.332 0.0119 1.332 0.0119 +AC7 O7 C25 SINGLE n 1.448 0.0100 1.448 0.0100 +AC7 C8 C9 DOUBLE n 1.336 0.0100 1.336 0.0100 +AC7 C8 C13 SINGLE n 1.493 0.0100 1.493 0.0100 +AC7 C9 C17 SINGLE n 1.501 0.0100 1.501 0.0100 +AC7 C10 C15 DOUBLE y 1.405 0.0118 1.405 0.0118 +AC7 C10 C11 SINGLE y 1.399 0.0111 1.399 0.0111 +AC7 C11 C12 DOUBLE y 1.394 0.0100 1.394 0.0100 +AC7 C11 C82 SINGLE n 1.436 0.0100 1.436 0.0100 +AC7 C12 C13 SINGLE y 1.389 0.0100 1.389 0.0100 +AC7 C13 C14 DOUBLE y 1.395 0.0100 1.395 0.0100 +AC7 C14 C15 SINGLE y 1.388 0.0100 1.388 0.0100 +AC7 C15 C16 SINGLE n 1.484 0.0101 1.484 0.0101 +AC7 C16 O36 DOUBLE n 1.204 0.0105 1.204 0.0105 +AC7 C17 C18 SINGLE n 1.514 0.0200 1.514 0.0200 +AC7 C18 C19 SINGLE n 1.529 0.0130 1.529 0.0130 +AC7 C19 C20 SINGLE n 1.500 0.0131 1.500 0.0131 +AC7 C20 O37 DOUBLE n 1.205 0.0181 1.205 0.0181 +AC7 N69 C77 TRIPLE n 1.143 0.0104 1.143 0.0104 +AC7 N74 C82 TRIPLE n 1.143 0.0104 1.143 0.0104 +AC7 C1 H1 SINGLE n 1.085 0.0150 0.945 0.0200 +AC7 C5 H5 SINGLE n 1.085 0.0150 0.947 0.0149 +AC7 C9 H9 SINGLE n 1.085 0.0150 0.943 0.0166 +AC7 C12 H12 SINGLE n 1.085 0.0150 0.947 0.0149 +AC7 C14 H14 SINGLE n 1.085 0.0150 0.945 0.0200 +AC7 C17 H17 SINGLE n 1.092 0.0100 0.981 0.0200 +AC7 C17 H17A SINGLE n 1.092 0.0100 0.981 0.0200 +AC7 C18 H18 SINGLE n 1.092 0.0100 0.980 0.0174 +AC7 C18 H18A SINGLE n 1.092 0.0100 0.980 0.0174 +AC7 C19 H19 SINGLE n 1.092 0.0100 0.981 0.0172 +AC7 C19 H19A SINGLE n 1.092 0.0100 0.981 0.0172 +AC7 C21 H21 SINGLE n 1.092 0.0100 0.971 0.0163 +AC7 C21 H21A SINGLE n 1.092 0.0100 0.971 0.0163 +AC7 C21 H21B SINGLE n 1.092 0.0100 0.971 0.0163 +AC7 C22 H22 SINGLE n 1.092 0.0100 0.971 0.0159 +AC7 C22 H22A SINGLE n 1.092 0.0100 0.971 0.0159 +AC7 C22 H22B SINGLE n 1.092 0.0100 0.971 0.0159 +AC7 C23 H23 SINGLE n 1.092 0.0100 0.971 0.0159 +AC7 C23 H23A SINGLE n 1.092 0.0100 0.971 0.0159 +AC7 C23 H23B SINGLE n 1.092 0.0100 0.971 0.0159 +AC7 C24 H24 SINGLE n 1.092 0.0100 0.971 0.0163 +AC7 C24 H24A SINGLE n 1.092 0.0100 0.971 0.0163 +AC7 C24 H24B SINGLE n 1.092 0.0100 0.971 0.0163 +AC7 C25 H25 SINGLE n 1.092 0.0100 0.971 0.0163 +AC7 C25 H25A SINGLE n 1.092 0.0100 0.971 0.0163 +AC7 C25 H25B SINGLE n 1.092 0.0100 0.971 0.0163 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -165,112 +234,113 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AC7 C2 C1 C6 120.981 1.50 -AC7 C2 C1 H1 119.231 1.50 -AC7 C6 C1 H1 119.788 1.50 -AC7 C22 O1 C3 114.087 1.50 -AC7 C1 C2 C3 118.976 1.50 -AC7 C1 C2 C7 120.543 1.50 -AC7 C3 C2 C7 120.480 2.17 -AC7 C10 O2 C23 114.087 1.50 -AC7 O1 C3 C2 121.928 2.57 -AC7 O1 C3 C4 117.629 1.50 -AC7 C2 C3 C4 120.442 1.50 -AC7 C21 O3 C20 116.218 1.50 -AC7 C3 C4 C77 119.835 1.50 -AC7 C3 C4 C5 119.682 1.50 -AC7 C77 C4 C5 120.483 1.50 -AC7 C4 C5 C6 120.454 1.50 -AC7 C4 C5 H5 119.883 1.50 -AC7 C6 C5 H5 119.664 1.50 -AC7 C7 O5 C24 115.869 1.50 -AC7 C1 C6 C5 119.465 1.50 -AC7 C1 C6 C8 120.268 1.50 -AC7 C5 C6 C8 120.268 1.50 -AC7 C2 C7 O5 112.514 1.63 -AC7 C2 C7 O35 124.457 1.79 -AC7 O5 C7 O35 123.030 1.50 -AC7 C16 O7 C25 115.869 1.50 -AC7 C6 C8 C9 121.753 1.50 -AC7 C6 C8 C13 116.494 1.50 -AC7 C9 C8 C13 121.753 1.50 -AC7 C8 C9 C17 126.685 2.24 -AC7 C8 C9 H9 117.152 2.22 -AC7 C17 C9 H9 116.164 1.73 -AC7 O2 C10 C15 121.928 2.57 -AC7 O2 C10 C11 117.629 1.50 -AC7 C15 C10 C11 120.442 1.50 -AC7 C10 C11 C12 119.682 1.50 -AC7 C10 C11 C82 119.835 1.50 -AC7 C12 C11 C82 120.483 1.50 -AC7 C11 C12 C13 120.454 1.50 -AC7 C11 C12 H12 119.883 1.50 -AC7 C13 C12 H12 119.664 1.50 -AC7 C8 C13 C12 120.268 1.50 -AC7 C8 C13 C14 120.268 1.50 -AC7 C12 C13 C14 119.465 1.50 -AC7 C13 C14 C15 120.981 1.50 -AC7 C13 C14 H14 119.788 1.50 -AC7 C15 C14 H14 119.231 1.50 -AC7 C10 C15 C14 118.976 1.50 -AC7 C10 C15 C16 120.480 2.17 -AC7 C14 C15 C16 120.543 1.50 -AC7 O7 C16 C15 112.514 1.63 -AC7 O7 C16 O36 123.030 1.50 -AC7 C15 C16 O36 124.457 1.79 -AC7 C9 C17 C18 113.769 2.23 -AC7 C9 C17 H17 108.797 1.50 -AC7 C9 C17 H17A 108.797 1.50 -AC7 C18 C17 H17 108.819 1.50 -AC7 C18 C17 H17A 108.819 1.50 -AC7 H17 C17 H17A 107.922 1.50 -AC7 C17 C18 C19 112.061 1.52 -AC7 C17 C18 H18 108.805 1.50 -AC7 C17 C18 H18A 108.805 1.50 -AC7 C19 C18 H18 109.164 1.50 -AC7 C19 C18 H18A 109.164 1.50 -AC7 H18 C18 H18A 107.646 1.50 -AC7 C18 C19 C20 113.365 1.50 -AC7 C18 C19 H19 108.815 1.50 -AC7 C18 C19 H19A 108.815 1.50 -AC7 C20 C19 H19 108.883 1.50 -AC7 C20 C19 H19A 108.883 1.50 -AC7 H19 C19 H19A 107.521 1.50 -AC7 O3 C20 C19 111.739 2.14 -AC7 O3 C20 O37 123.086 1.50 -AC7 C19 C20 O37 125.176 2.71 -AC7 O3 C21 H21 109.367 1.50 -AC7 O3 C21 H21A 109.367 1.50 -AC7 O3 C21 H21B 109.367 1.50 -AC7 H21 C21 H21A 109.532 1.53 -AC7 H21 C21 H21B 109.532 1.53 -AC7 H21A C21 H21B 109.532 1.53 -AC7 O1 C22 H22 109.428 1.50 -AC7 O1 C22 H22A 109.428 1.50 -AC7 O1 C22 H22B 109.428 1.50 -AC7 H22 C22 H22A 109.509 1.50 -AC7 H22 C22 H22B 109.509 1.50 -AC7 H22A C22 H22B 109.509 1.50 -AC7 O2 C23 H23 109.428 1.50 -AC7 O2 C23 H23A 109.428 1.50 -AC7 O2 C23 H23B 109.428 1.50 -AC7 H23 C23 H23A 109.509 1.50 -AC7 H23 C23 H23B 109.509 1.50 -AC7 H23A C23 H23B 109.509 1.50 -AC7 O5 C24 H24 109.389 1.50 -AC7 O5 C24 H24A 109.389 1.50 -AC7 O5 C24 H24B 109.389 1.50 -AC7 H24 C24 H24A 109.532 1.53 -AC7 H24 C24 H24B 109.532 1.53 -AC7 H24A C24 H24B 109.532 1.53 -AC7 O7 C25 H25 109.389 1.50 -AC7 O7 C25 H25A 109.389 1.50 -AC7 O7 C25 H25B 109.389 1.50 -AC7 H25 C25 H25A 109.532 1.53 -AC7 H25 C25 H25B 109.532 1.53 -AC7 H25A C25 H25B 109.532 1.53 -AC7 C4 C77 N69 177.968 1.50 -AC7 C11 C82 N74 177.968 1.50 +AC7 C2 C1 C6 121.091 1.62 +AC7 C2 C1 H1 119.386 1.50 +AC7 C6 C1 H1 119.524 1.50 +AC7 C22 O1 C3 113.779 2.03 +AC7 C1 C2 C3 118.945 1.50 +AC7 C1 C2 C7 120.337 3.00 +AC7 C3 C2 C7 120.718 3.00 +AC7 C10 O2 C23 113.779 2.03 +AC7 O1 C3 C2 120.145 3.00 +AC7 O1 C3 C4 119.918 3.00 +AC7 C2 C3 C4 119.937 2.98 +AC7 C21 O3 C20 115.992 2.02 +AC7 C3 C4 C77 119.335 1.50 +AC7 C3 C4 C5 120.004 1.50 +AC7 C77 C4 C5 120.661 1.50 +AC7 C4 C5 C6 120.903 1.50 +AC7 C4 C5 H5 119.523 1.50 +AC7 C6 C5 H5 119.574 1.50 +AC7 C7 O5 C24 115.807 1.50 +AC7 C1 C6 C5 119.121 1.50 +AC7 C1 C6 C8 120.440 1.50 +AC7 C5 C6 C8 120.440 1.50 +AC7 C2 C7 O5 112.691 2.95 +AC7 C2 C7 O35 124.228 3.00 +AC7 O5 C7 O35 123.082 1.50 +AC7 C16 O7 C25 115.807 1.50 +AC7 C6 C8 C9 121.495 1.50 +AC7 C6 C8 C13 117.010 1.93 +AC7 C9 C8 C13 121.495 1.50 +AC7 C8 C9 C17 126.796 3.00 +AC7 C8 C9 H9 116.994 2.48 +AC7 C17 C9 H9 116.210 1.99 +AC7 O2 C10 C15 120.145 3.00 +AC7 O2 C10 C11 119.918 3.00 +AC7 C15 C10 C11 119.937 2.98 +AC7 C10 C11 C12 120.004 1.50 +AC7 C10 C11 C82 119.335 1.50 +AC7 C12 C11 C82 120.661 1.50 +AC7 C11 C12 C13 120.903 1.50 +AC7 C11 C12 H12 119.523 1.50 +AC7 C13 C12 H12 119.574 1.50 +AC7 C8 C13 C12 120.440 1.50 +AC7 C8 C13 C14 120.440 1.50 +AC7 C12 C13 C14 119.121 1.50 +AC7 C13 C14 C15 121.091 1.62 +AC7 C13 C14 H14 119.524 1.50 +AC7 C15 C14 H14 119.386 1.50 +AC7 C10 C15 C14 118.945 1.50 +AC7 C10 C15 C16 120.718 3.00 +AC7 C14 C15 C16 120.337 3.00 +AC7 O7 C16 C15 112.691 2.95 +AC7 O7 C16 O36 123.082 1.50 +AC7 C15 C16 O36 124.228 3.00 +AC7 C9 C17 C18 111.596 1.50 +AC7 C9 C17 H17 109.375 1.50 +AC7 C9 C17 H17A 109.375 1.50 +AC7 C18 C17 H17 108.792 1.50 +AC7 C18 C17 H17A 108.792 1.50 +AC7 H17 C17 H17A 107.682 2.95 +AC7 C17 C18 C19 113.308 1.50 +AC7 C17 C18 H18 108.616 1.50 +AC7 C17 C18 H18A 108.616 1.50 +AC7 C19 C18 H18 109.158 1.50 +AC7 C19 C18 H18A 109.158 1.50 +AC7 H18 C18 H18A 107.566 1.82 +AC7 C18 C19 C20 113.582 2.01 +AC7 C18 C19 H19 108.817 1.50 +AC7 C18 C19 H19A 108.817 1.50 +AC7 C20 C19 H19 108.792 1.50 +AC7 C20 C19 H19A 108.792 1.50 +AC7 H19 C19 H19A 107.541 1.92 +AC7 O3 C20 C19 111.643 2.67 +AC7 O3 C20 O37 123.062 1.50 +AC7 C19 C20 O37 125.295 3.00 +AC7 O3 C21 H21 109.391 1.50 +AC7 O3 C21 H21A 109.391 1.50 +AC7 O3 C21 H21B 109.391 1.50 +AC7 H21 C21 H21A 109.526 2.98 +AC7 H21 C21 H21B 109.526 2.98 +AC7 H21A C21 H21B 109.526 2.98 +AC7 O1 C22 H22 109.437 1.50 +AC7 O1 C22 H22A 109.437 1.50 +AC7 O1 C22 H22B 109.437 1.50 +AC7 H22 C22 H22A 109.501 1.55 +AC7 H22 C22 H22B 109.501 1.55 +AC7 H22A C22 H22B 109.501 1.55 +AC7 O2 C23 H23 109.437 1.50 +AC7 O2 C23 H23A 109.437 1.50 +AC7 O2 C23 H23B 109.437 1.50 +AC7 H23 C23 H23A 109.501 1.55 +AC7 H23 C23 H23B 109.501 1.55 +AC7 H23A C23 H23B 109.501 1.55 +AC7 O5 C24 H24 109.414 1.50 +AC7 O5 C24 H24A 109.414 1.50 +AC7 O5 C24 H24B 109.414 1.50 +AC7 H24 C24 H24A 109.526 2.98 +AC7 H24 C24 H24B 109.526 2.98 +AC7 H24A C24 H24B 109.526 2.98 +AC7 O7 C25 H25 109.414 1.50 +AC7 O7 C25 H25A 109.414 1.50 +AC7 O7 C25 H25B 109.414 1.50 +AC7 H25 C25 H25A 109.526 2.98 +AC7 H25 C25 H25B 109.526 2.98 +AC7 H25A C25 H25B 109.526 2.98 +AC7 C4 C77 N69 180.000 3.00 +AC7 C11 C82 N74 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -281,106 +351,125 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AC7 const_22 C6 C1 C2 C7 180.000 10.0 2 -AC7 const_42 C2 C1 C6 C8 180.000 10.0 2 -AC7 sp2_sp2_18 O36 C16 O7 C25 0.000 5.0 2 -AC7 sp3_sp3_18 H25 C25 O7 C16 -60.000 10.0 3 -AC7 sp2_sp2_19 C6 C8 C9 C17 180.000 5.0 2 -AC7 sp2_sp2_24 C12 C13 C8 C9 0.000 5.0 2 -AC7 sp2_sp3_2 C8 C9 C17 C18 120.000 10.0 6 -AC7 const_48 O2 C10 C11 C82 0.000 10.0 2 -AC7 const_sp2_sp2_4 O2 C10 C15 C16 0.000 5.0 2 -AC7 const_19 C82 C11 C12 C13 180.000 10.0 2 -AC7 other_tor_3 N74 C82 C11 C10 90.000 10.0 1 -AC7 const_14 C11 C12 C13 C8 180.000 10.0 2 -AC7 const_11 C8 C13 C14 C15 180.000 10.0 2 -AC7 const_sp2_sp2_6 C13 C14 C15 C16 180.000 5.0 2 -AC7 sp2_sp2_27 C10 C15 C16 O7 180.000 5.0 2 -AC7 sp3_sp3_2 H22 C22 O1 C3 -60.000 10.0 3 -AC7 sp2_sp2_1 C2 C3 O1 C22 180.000 5.0 2 -AC7 sp3_sp3_21 C9 C17 C18 C19 180.000 10.0 3 -AC7 sp3_sp3_30 C17 C18 C19 C20 180.000 10.0 3 -AC7 sp2_sp3_8 O3 C20 C19 C18 120.000 10.0 6 -AC7 sp2_sp2_3 C1 C2 C7 O5 180.000 5.0 2 -AC7 const_28 C7 C2 C3 O1 0.000 10.0 2 -AC7 sp2_sp2_7 C15 C10 O2 C23 180.000 5.0 2 -AC7 sp3_sp3_6 H23 C23 O2 C10 -60.000 10.0 3 -AC7 const_32 O1 C3 C4 C77 0.000 10.0 2 -AC7 sp2_sp2_9 C19 C20 O3 C21 180.000 5.0 2 -AC7 sp3_sp3_10 H21 C21 O3 C20 -60.000 10.0 3 -AC7 other_tor_1 N69 C77 C4 C3 90.000 10.0 1 -AC7 const_35 C77 C4 C5 C6 180.000 10.0 2 -AC7 const_38 C4 C5 C6 C8 180.000 10.0 2 -AC7 sp2_sp2_12 O35 C7 O5 C24 0.000 5.0 2 -AC7 sp3_sp3_14 H24 C24 O5 C7 -60.000 10.0 3 -AC7 sp2_sp2_13 C1 C6 C8 C9 180.000 5.0 2 +AC7 const_0 C6 C1 C2 C7 180.000 0.0 1 +AC7 const_1 C2 C1 C6 C8 180.000 0.0 1 +AC7 sp2_sp2_1 O36 C16 O7 C25 0.000 5.0 2 +AC7 sp2_sp3_1 H25 C25 O7 C16 -60.000 20.0 3 +AC7 sp2_sp2_2 C6 C8 C9 C17 180.000 5.0 2 +AC7 sp2_sp2_3 C12 C13 C8 C9 0.000 5.0 2 +AC7 sp2_sp3_2 C8 C9 C17 C18 120.000 20.0 6 +AC7 const_2 O2 C10 C11 C82 0.000 0.0 1 +AC7 const_3 O2 C10 C15 C16 0.000 0.0 1 +AC7 const_4 C82 C11 C12 C13 180.000 0.0 1 +AC7 const_5 C11 C12 C13 C8 180.000 0.0 1 +AC7 const_6 C8 C13 C14 C15 180.000 0.0 1 +AC7 const_7 C13 C14 C15 C16 180.000 0.0 1 +AC7 sp2_sp2_4 C10 C15 C16 O7 180.000 5.0 2 +AC7 sp2_sp3_3 H22 C22 O1 C3 -60.000 20.0 3 +AC7 sp2_sp2_5 C2 C3 O1 C22 180.000 5.0 2 +AC7 sp3_sp3_1 C9 C17 C18 C19 180.000 10.0 3 +AC7 sp3_sp3_2 C17 C18 C19 C20 180.000 10.0 3 +AC7 sp2_sp3_4 O3 C20 C19 C18 120.000 20.0 6 +AC7 sp2_sp2_6 C1 C2 C7 O5 180.000 5.0 2 +AC7 const_8 C7 C2 C3 O1 0.000 0.0 1 +AC7 sp2_sp2_7 C15 C10 O2 C23 180.000 5.0 2 +AC7 sp2_sp3_5 H23 C23 O2 C10 -60.000 20.0 3 +AC7 const_9 O1 C3 C4 C77 0.000 0.0 1 +AC7 sp2_sp2_8 C19 C20 O3 C21 180.000 5.0 2 +AC7 sp2_sp3_6 H21 C21 O3 C20 -60.000 20.0 3 +AC7 const_10 C77 C4 C5 C6 180.000 0.0 1 +AC7 const_11 C4 C5 C6 C8 180.000 0.0 1 +AC7 sp2_sp2_9 O35 C7 O5 C24 0.000 5.0 2 +AC7 sp2_sp3_7 H24 C24 O5 C7 -60.000 20.0 3 +AC7 sp2_sp2_10 C1 C6 C8 C9 180.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -AC7 plan-1 C1 0.020 -AC7 plan-1 C2 0.020 -AC7 plan-1 C3 0.020 -AC7 plan-1 C4 0.020 -AC7 plan-1 C5 0.020 -AC7 plan-1 C6 0.020 -AC7 plan-1 C7 0.020 -AC7 plan-1 C77 0.020 -AC7 plan-1 C8 0.020 -AC7 plan-1 H1 0.020 -AC7 plan-1 H5 0.020 -AC7 plan-1 O1 0.020 -AC7 plan-2 C10 0.020 -AC7 plan-2 C11 0.020 -AC7 plan-2 C12 0.020 -AC7 plan-2 C13 0.020 -AC7 plan-2 C14 0.020 -AC7 plan-2 C15 0.020 -AC7 plan-2 C16 0.020 -AC7 plan-2 C8 0.020 -AC7 plan-2 C82 0.020 -AC7 plan-2 H12 0.020 -AC7 plan-2 H14 0.020 -AC7 plan-2 O2 0.020 -AC7 plan-3 C2 0.020 -AC7 plan-3 C7 0.020 -AC7 plan-3 O35 0.020 -AC7 plan-3 O5 0.020 -AC7 plan-4 C13 0.020 -AC7 plan-4 C6 0.020 -AC7 plan-4 C8 0.020 -AC7 plan-4 C9 0.020 -AC7 plan-5 C17 0.020 -AC7 plan-5 C8 0.020 -AC7 plan-5 C9 0.020 -AC7 plan-5 H9 0.020 -AC7 plan-6 C15 0.020 -AC7 plan-6 C16 0.020 -AC7 plan-6 O36 0.020 -AC7 plan-6 O7 0.020 -AC7 plan-7 C19 0.020 -AC7 plan-7 C20 0.020 -AC7 plan-7 O3 0.020 -AC7 plan-7 O37 0.020 +AC7 plan-1 C1 0.020 +AC7 plan-1 C2 0.020 +AC7 plan-1 C3 0.020 +AC7 plan-1 C4 0.020 +AC7 plan-1 C5 0.020 +AC7 plan-1 C6 0.020 +AC7 plan-1 C7 0.020 +AC7 plan-1 C77 0.020 +AC7 plan-1 C8 0.020 +AC7 plan-1 H1 0.020 +AC7 plan-1 H5 0.020 +AC7 plan-1 O1 0.020 +AC7 plan-2 C10 0.020 +AC7 plan-2 C11 0.020 +AC7 plan-2 C12 0.020 +AC7 plan-2 C13 0.020 +AC7 plan-2 C14 0.020 +AC7 plan-2 C15 0.020 +AC7 plan-2 C16 0.020 +AC7 plan-2 C8 0.020 +AC7 plan-2 C82 0.020 +AC7 plan-2 H12 0.020 +AC7 plan-2 H14 0.020 +AC7 plan-2 O2 0.020 +AC7 plan-3 C2 0.020 +AC7 plan-3 C7 0.020 +AC7 plan-3 O35 0.020 +AC7 plan-3 O5 0.020 +AC7 plan-4 C13 0.020 +AC7 plan-4 C6 0.020 +AC7 plan-4 C8 0.020 +AC7 plan-4 C9 0.020 +AC7 plan-5 C17 0.020 +AC7 plan-5 C8 0.020 +AC7 plan-5 C9 0.020 +AC7 plan-5 H9 0.020 +AC7 plan-6 C15 0.020 +AC7 plan-6 C16 0.020 +AC7 plan-6 O36 0.020 +AC7 plan-6 O7 0.020 +AC7 plan-7 C19 0.020 +AC7 plan-7 C20 0.020 +AC7 plan-7 O3 0.020 +AC7 plan-7 O37 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +AC7 ring-1 C1 YES +AC7 ring-1 C2 YES +AC7 ring-1 C3 YES +AC7 ring-1 C4 YES +AC7 ring-1 C5 YES +AC7 ring-1 C6 YES +AC7 ring-2 C10 YES +AC7 ring-2 C11 YES +AC7 ring-2 C12 YES +AC7 ring-2 C13 YES +AC7 ring-2 C14 YES +AC7 ring-2 C15 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -AC7 InChI InChI 1.03 InChI=1S/C27H26N2O8/c1-33-23(30)9-7-6-8-20(16-10-18(14-28)24(34-2)21(12-16)26(31)36-4)17-11-19(15-29)25(35-3)22(13-17)27(32)37-5/h8,10-13H,6-7,9H2,1-5H3 -AC7 InChIKey InChI 1.03 KTXLKUASBPHAEE-UHFFFAOYSA-N -AC7 SMILES_CANONICAL CACTVS 3.385 COC(=O)CCC\C=C(/c1cc(C#N)c(OC)c(c1)C(=O)OC)c2cc(C#N)c(OC)c(c2)C(=O)OC -AC7 SMILES CACTVS 3.385 COC(=O)CCCC=C(c1cc(C#N)c(OC)c(c1)C(=O)OC)c2cc(C#N)c(OC)c(c2)C(=O)OC -AC7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 COc1c(cc(cc1C(=O)OC)C(=CCCCC(=O)OC)c2cc(c(c(c2)C(=O)OC)OC)C#N)C#N -AC7 SMILES "OpenEye OEToolkits" 1.7.5 COc1c(cc(cc1C(=O)OC)C(=CCCCC(=O)OC)c2cc(c(c(c2)C(=O)OC)OC)C#N)C#N +AC7 InChI InChI 1.03 "InChI=1S/C27H26N2O8/c1-33-23(30)9-7-6-8-20(16-10-18(14-28)24(34-2)21(12-16)26(31)36-4)17-11-19(15-29)25(35-3)22(13-17)27(32)37-5/h8,10-13H,6-7,9H2,1-5H3" +AC7 InChIKey InChI 1.03 KTXLKUASBPHAEE-UHFFFAOYSA-N +AC7 SMILES_CANONICAL CACTVS 3.385 "COC(=O)CCC\C=C(/c1cc(C#N)c(OC)c(c1)C(=O)OC)c2cc(C#N)c(OC)c(c2)C(=O)OC" +AC7 SMILES CACTVS 3.385 "COC(=O)CCCC=C(c1cc(C#N)c(OC)c(c1)C(=O)OC)c2cc(C#N)c(OC)c(c2)C(=O)OC" +AC7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "COc1c(cc(cc1C(=O)OC)C(=CCCCC(=O)OC)c2cc(c(c(c2)C(=O)OC)OC)C#N)C#N" +AC7 SMILES "OpenEye OEToolkits" 1.7.5 "COc1c(cc(cc1C(=O)OC)C(=CCCCC(=O)OC)c2cc(c(c(c2)C(=O)OC)OC)C#N)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -AC7 acedrg 243 "dictionary generator" -AC7 acedrg_database 11 "data source" -AC7 rdkit 2017.03.2 "Chemoinformatics tool" -AC7 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AC7 acedrg 326 "dictionary generator" +AC7 acedrg_database 12 "data source" +AC7 rdkit 2023.03.3 "Chemoinformatics tool" +AC7 servalcat 0.4.120 'optimization tool' diff --git a/a/ADB.cif b/a/ADB.cif index 4af6b3275..24fdde8fe 100644 --- a/a/ADB.cif +++ b/a/ADB.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,101 +7,143 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ADB ADB 4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE NON-POLYMER 35 25 . -# +ADB ADB "4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE" NON-POLYMER 35 25 . + data_comp_ADB -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ADB C1 C CR6 0 144.951 -22.323 74.191 -ADB O7 O O2 0 144.502 -21.904 72.933 -ADB C2 C CR6 0 144.126 -22.227 75.308 -ADB CL2 CL CL 0 142.531 -21.579 75.128 -ADB C3 C CR16 0 144.559 -22.639 76.559 -ADB C4 C CR16 0 145.828 -23.155 76.702 -ADB C5 C CR16 0 146.668 -23.263 75.615 -ADB C6 C CR6 0 146.229 -22.849 74.368 -ADB CL6 CL CL 0 147.289 -22.986 73.006 -ADB C8 C CR6 0 144.053 -22.775 72.000 -ADB N1 N NRD6 0 143.893 -24.047 72.319 -ADB C9 C CR6 0 143.450 -24.850 71.330 -ADB N5 N NH1 0 143.269 -26.169 71.602 -ADB N2 N NRD6 0 143.173 -24.416 70.090 -ADB C10 C CR6 0 143.370 -23.102 69.875 -ADB N4 N NH2 0 143.112 -22.614 68.660 -ADB N3 N NRD6 0 143.815 -22.239 70.818 -ADB C11 C CR6 0 143.560 -26.912 72.771 -ADB C12 C CR16 0 142.565 -27.715 73.347 -ADB C13 C CR16 0 142.832 -28.450 74.485 -ADB C14 C CR6 0 144.096 -28.401 75.071 -ADB C15 C CR16 0 145.093 -27.608 74.504 -ADB C16 C CR16 0 144.831 -26.875 73.364 -ADB C17 C CSP 0 144.373 -29.169 76.259 -ADB N6 N NSP 0 144.592 -29.746 77.228 -ADB H3 H H 0 143.988 -22.566 77.300 -ADB H4 H H 0 146.124 -23.436 77.550 -ADB H5 H H 0 147.533 -23.615 75.715 -ADB HN5 H H 0 142.914 -26.631 70.949 -ADB HN41 H H 0 143.659 -22.031 68.298 -ADB HN42 H H 0 142.396 -22.877 68.227 -ADB H12 H H 0 141.711 -27.750 72.955 -ADB H13 H H 0 142.154 -28.982 74.863 -ADB H15 H H 0 145.949 -27.571 74.892 -ADB H16 H H 0 145.505 -26.339 72.985 +ADB C1 C1 C CR6 0 3.205 0.324 -0.489 +ADB O7 O7 O O 0 1.802 0.400 -0.352 +ADB C2 C2 C CR6 0 3.817 1.563 -0.352 +ADB CL2 CL2 CL CL 0 2.835 2.979 -0.175 +ADB C3 C3 C CR16 0 5.182 1.690 -0.440 +ADB C4 C4 C CR16 0 5.959 0.570 -0.593 +ADB C5 C5 C CR16 0 5.382 -0.674 -0.678 +ADB C6 C6 C CR6 0 4.015 -0.805 -0.609 +ADB CL6 CL6 CL CL 0 3.337 -2.396 -0.713 +ADB C8 C8 C CR6 0 0.791 -0.356 -0.833 +ADB N1 N1 N N20 0 -0.347 -0.213 -0.187 +ADB C9 C9 C CR6 0 -1.386 -0.929 -0.648 +ADB N5 N5 N NH1 0 -2.596 -0.886 -0.014 +ADB N2 N2 N N20 0 -1.317 -1.699 -1.740 +ADB C10 C10 C CR6 0 -0.125 -1.738 -2.358 +ADB N4 N4 N NH2 0 -0.005 -2.496 -3.456 +ADB N3 N3 N N20 0 0.962 -1.044 -1.942 +ADB C11 C11 C CR6 0 -3.181 -0.124 1.035 +ADB C12 C12 C CR16 0 -4.374 -0.589 1.598 +ADB C13 C13 C CR16 0 -4.997 0.108 2.608 +ADB C14 C14 C CR6 0 -4.467 1.311 3.060 +ADB C15 C15 C CR16 0 -3.296 1.798 2.490 +ADB C16 C16 C CR16 0 -2.669 1.097 1.484 +ADB C17 C17 C CSP 0 -5.123 2.045 4.110 +ADB N6 N6 N NSP 0 -5.644 2.628 4.944 +ADB H3 H3 H H 0 5.579 2.539 -0.382 +ADB H4 H4 H H 0 6.895 0.654 -0.641 +ADB H5 H5 H H 0 5.918 -1.437 -0.784 +ADB HN5 HN5 H H 0 -3.147 -1.480 -0.357 +ADB HN41 HN41 H H 0 0.762 -2.541 -3.882 +ADB HN42 HN42 H H 0 -0.693 -2.951 -3.757 +ADB H12 H12 H H 0 -4.738 -1.408 1.305 +ADB H13 H13 H H 0 -5.791 -0.233 2.987 +ADB H15 H15 H H 0 -2.926 2.613 2.789 +ADB H16 H16 H H 0 -1.878 1.438 1.108 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ADB C1 C[6a](C[6a]C[6a]Cl)2(OC[6a]){1|C<3>,2|H<1>} +ADB O7 O(C[6a]C[6a]2)(C[6a]N[6a]2) +ADB C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(Cl){1|Cl<1>,1|C<3>,1|H<1>} +ADB CL2 Cl(C[6a]C[6a]2) +ADB C3 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +ADB C4 C[6a](C[6a]C[6a]H)2(H){2|Cl<1>,1|C<3>} +ADB C5 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +ADB C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(Cl){1|Cl<1>,1|C<3>,1|H<1>} +ADB CL6 Cl(C[6a]C[6a]2) +ADB C8 C[6a](N[6a]C[6a])2(OC[6a]){1|N<2>,2|N<3>} +ADB N1 N[6a](C[6a]N[6a]N)(C[6a]N[6a]O){1|C<3>} +ADB C9 C[6a](N[6a]C[6a])2(NC[6a]H){1|N<2>,1|N<3>,1|O<2>} +ADB N5 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +ADB N2 N[6a](C[6a]N[6a]N)2{1|C<3>} +ADB C10 C[6a](N[6a]C[6a])2(NHH){1|N<2>,1|N<3>,1|O<2>} +ADB N4 N(C[6a]N[6a]2)(H)2 +ADB N3 N[6a](C[6a]N[6a]N)(C[6a]N[6a]O){1|C<3>} +ADB C11 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,2|H<1>} +ADB C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +ADB C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +ADB C14 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +ADB C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +ADB C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +ADB C17 C(C[6a]C[6a]2)(N) +ADB N6 N(CC[6a]) +ADB H3 H(C[6a]C[6a]2) +ADB H4 H(C[6a]C[6a]2) +ADB H5 H(C[6a]C[6a]2) +ADB HN5 H(NC[6a]2) +ADB HN41 H(NC[6a]H) +ADB HN42 H(NC[6a]H) +ADB H12 H(C[6a]C[6a]2) +ADB H13 H(C[6a]C[6a]2) +ADB H15 H(C[6a]C[6a]2) +ADB H16 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ADB C1 O7 SINGLE n 1.396 0.0109 1.396 0.0109 -ADB C1 C2 DOUBLE y 1.388 0.0100 1.388 0.0100 -ADB C1 C6 SINGLE y 1.388 0.0100 1.388 0.0100 -ADB O7 C8 SINGLE n 1.349 0.0102 1.349 0.0102 -ADB C2 CL2 SINGLE n 1.731 0.0100 1.731 0.0100 -ADB C2 C3 SINGLE y 1.379 0.0134 1.379 0.0134 -ADB C3 C4 DOUBLE y 1.373 0.0121 1.373 0.0121 -ADB C4 C5 SINGLE y 1.373 0.0121 1.373 0.0121 -ADB C5 C6 DOUBLE y 1.379 0.0134 1.379 0.0134 -ADB C6 CL6 SINGLE n 1.731 0.0100 1.731 0.0100 -ADB C8 N1 DOUBLE y 1.315 0.0100 1.315 0.0100 -ADB C8 N3 SINGLE y 1.315 0.0100 1.315 0.0100 -ADB N1 C9 SINGLE y 1.343 0.0100 1.343 0.0100 -ADB C9 N5 SINGLE n 1.352 0.0129 1.352 0.0129 -ADB C9 N2 DOUBLE y 1.337 0.0108 1.337 0.0108 -ADB N5 C11 SINGLE n 1.413 0.0102 1.413 0.0102 -ADB N2 C10 SINGLE y 1.343 0.0100 1.343 0.0100 -ADB C10 N4 SINGLE n 1.334 0.0100 1.334 0.0100 -ADB C10 N3 DOUBLE y 1.348 0.0113 1.348 0.0113 -ADB C11 C12 DOUBLE y 1.398 0.0100 1.398 0.0100 -ADB C11 C16 SINGLE y 1.398 0.0100 1.398 0.0100 -ADB C12 C13 SINGLE y 1.377 0.0100 1.377 0.0100 -ADB C13 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 -ADB C14 C15 SINGLE y 1.392 0.0100 1.392 0.0100 -ADB C14 C17 SINGLE n 1.441 0.0112 1.441 0.0112 -ADB C15 C16 DOUBLE y 1.377 0.0100 1.377 0.0100 -ADB C17 N6 TRIPLE n 1.149 0.0200 1.149 0.0200 -ADB C3 H3 SINGLE n 1.082 0.0130 0.939 0.0186 -ADB C4 H4 SINGLE n 1.082 0.0130 0.941 0.0131 -ADB C5 H5 SINGLE n 1.082 0.0130 0.939 0.0186 -ADB N5 HN5 SINGLE n 1.016 0.0100 0.874 0.0200 -ADB N4 HN41 SINGLE n 1.016 0.0100 0.877 0.0200 -ADB N4 HN42 SINGLE n 1.016 0.0100 0.877 0.0200 -ADB C12 H12 SINGLE n 1.082 0.0130 0.941 0.0138 -ADB C13 H13 SINGLE n 1.082 0.0130 0.941 0.0168 -ADB C15 H15 SINGLE n 1.082 0.0130 0.941 0.0168 -ADB C16 H16 SINGLE n 1.082 0.0130 0.941 0.0138 +ADB C1 O7 SINGLE n 1.406 0.0104 1.406 0.0104 +ADB C1 C2 DOUBLE y 1.388 0.0100 1.388 0.0100 +ADB C1 C6 SINGLE y 1.388 0.0100 1.388 0.0100 +ADB O7 C8 SINGLE n 1.348 0.0102 1.348 0.0102 +ADB C2 CL2 SINGLE n 1.732 0.0100 1.732 0.0100 +ADB C2 C3 SINGLE y 1.375 0.0120 1.375 0.0120 +ADB C3 C4 DOUBLE y 1.375 0.0130 1.375 0.0130 +ADB C4 C5 SINGLE y 1.375 0.0130 1.375 0.0130 +ADB C5 C6 DOUBLE y 1.375 0.0120 1.375 0.0120 +ADB C6 CL6 SINGLE n 1.732 0.0100 1.732 0.0100 +ADB C8 N1 DOUBLE y 1.316 0.0100 1.316 0.0100 +ADB C8 N3 SINGLE y 1.316 0.0100 1.316 0.0100 +ADB N1 C9 SINGLE y 1.343 0.0100 1.343 0.0100 +ADB C9 N5 SINGLE n 1.356 0.0124 1.356 0.0124 +ADB C9 N2 DOUBLE y 1.337 0.0100 1.337 0.0100 +ADB N5 C11 SINGLE n 1.414 0.0100 1.414 0.0100 +ADB N2 C10 SINGLE y 1.343 0.0195 1.343 0.0195 +ADB C10 N4 SINGLE n 1.335 0.0158 1.335 0.0158 +ADB C10 N3 DOUBLE y 1.355 0.0178 1.355 0.0178 +ADB C11 C12 DOUBLE y 1.394 0.0100 1.394 0.0100 +ADB C11 C16 SINGLE y 1.394 0.0100 1.394 0.0100 +ADB C12 C13 SINGLE y 1.377 0.0100 1.377 0.0100 +ADB C13 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 +ADB C14 C15 SINGLE y 1.392 0.0100 1.392 0.0100 +ADB C14 C17 SINGLE n 1.440 0.0107 1.440 0.0107 +ADB C15 C16 DOUBLE y 1.377 0.0100 1.377 0.0100 +ADB C17 N6 TRIPLE n 1.143 0.0104 1.143 0.0104 +ADB C3 H3 SINGLE n 1.085 0.0150 0.939 0.0157 +ADB C4 H4 SINGLE n 1.085 0.0150 0.941 0.0121 +ADB C5 H5 SINGLE n 1.085 0.0150 0.939 0.0157 +ADB N5 HN5 SINGLE n 1.013 0.0120 0.876 0.0200 +ADB N4 HN41 SINGLE n 1.013 0.0120 0.877 0.0200 +ADB N4 HN42 SINGLE n 1.013 0.0120 0.877 0.0200 +ADB C12 H12 SINGLE n 1.085 0.0150 0.942 0.0140 +ADB C13 H13 SINGLE n 1.085 0.0150 0.944 0.0152 +ADB C15 H15 SINGLE n 1.085 0.0150 0.944 0.0152 +ADB C16 H16 SINGLE n 1.085 0.0150 0.942 0.0140 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -110,62 +151,63 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ADB O7 C1 C2 120.996 2.01 -ADB O7 C1 C6 120.996 2.01 -ADB C2 C1 C6 118.008 1.79 -ADB C1 O7 C8 118.560 2.35 -ADB C1 C2 CL2 119.075 1.50 -ADB C1 C2 C3 121.232 1.50 -ADB CL2 C2 C3 119.693 1.50 -ADB C2 C3 C4 119.511 1.50 -ADB C2 C3 H3 120.018 1.50 -ADB C4 C3 H3 120.471 1.50 -ADB C3 C4 C5 120.497 1.50 -ADB C3 C4 H4 119.756 1.50 -ADB C5 C4 H4 119.756 1.50 -ADB C4 C5 C6 119.511 1.50 -ADB C4 C5 H5 120.471 1.50 -ADB C6 C5 H5 120.018 1.50 -ADB C1 C6 C5 121.232 1.50 -ADB C1 C6 CL6 119.075 1.50 -ADB C5 C6 CL6 119.693 1.50 -ADB O7 C8 N1 117.025 3.00 -ADB O7 C8 N3 117.025 3.00 -ADB N1 C8 N3 125.950 1.50 -ADB C8 N1 C9 114.919 1.50 -ADB N1 C9 N5 117.237 2.95 -ADB N1 C9 N2 124.211 1.50 -ADB N5 C9 N2 118.551 2.86 -ADB C9 N5 C11 129.384 1.99 -ADB C9 N5 HN5 114.882 1.54 -ADB C11 N5 HN5 115.734 1.50 -ADB C9 N2 C10 115.801 1.50 -ADB N2 C10 N4 118.212 1.50 -ADB N2 C10 N3 124.211 1.50 -ADB N4 C10 N3 117.577 1.50 -ADB C10 N4 HN41 119.826 1.50 -ADB C10 N4 HN42 119.826 1.50 -ADB HN41 N4 HN42 120.348 1.96 -ADB C8 N3 C10 114.908 1.50 -ADB N5 C11 C12 120.554 3.00 -ADB N5 C11 C16 120.554 3.00 -ADB C12 C11 C16 118.893 1.50 -ADB C11 C12 C13 120.239 1.50 -ADB C11 C12 H12 119.721 1.50 -ADB C13 C12 H12 120.040 1.50 -ADB C12 C13 C14 120.262 1.50 -ADB C12 C13 H13 119.488 1.50 -ADB C14 C13 H13 120.250 1.50 -ADB C13 C14 C15 120.106 1.50 -ADB C13 C14 C17 119.947 1.50 -ADB C15 C14 C17 119.947 1.50 -ADB C14 C15 C16 120.262 1.50 -ADB C14 C15 H15 120.250 1.50 -ADB C16 C15 H15 119.488 1.50 -ADB C11 C16 C15 120.239 1.50 -ADB C11 C16 H16 119.721 1.50 -ADB C15 C16 H16 120.040 1.50 -ADB C14 C17 N6 177.968 1.50 +ADB O7 C1 C2 120.459 3.00 +ADB O7 C1 C6 120.459 3.00 +ADB C2 C1 C6 119.082 1.50 +ADB C1 O7 C8 118.665 3.00 +ADB C1 C2 CL2 119.591 1.50 +ADB C1 C2 C3 120.459 1.50 +ADB CL2 C2 C3 119.949 1.50 +ADB C2 C3 C4 119.674 1.50 +ADB C2 C3 H3 119.909 1.50 +ADB C4 C3 H3 120.418 1.50 +ADB C3 C4 C5 120.652 1.50 +ADB C3 C4 H4 119.674 1.50 +ADB C5 C4 H4 119.674 1.50 +ADB C4 C5 C6 119.674 1.50 +ADB C4 C5 H5 120.418 1.50 +ADB C6 C5 H5 119.909 1.50 +ADB C1 C6 C5 120.459 1.50 +ADB C1 C6 CL6 119.591 1.50 +ADB C5 C6 CL6 119.949 1.50 +ADB O7 C8 N1 117.041 3.00 +ADB O7 C8 N3 117.041 3.00 +ADB N1 C8 N3 125.918 1.50 +ADB C8 N1 C9 114.957 2.10 +ADB N1 C9 N5 119.393 1.50 +ADB N1 C9 N2 124.276 2.05 +ADB N5 C9 N2 116.331 3.00 +ADB C9 N5 C11 129.169 3.00 +ADB C9 N5 HN5 114.799 3.00 +ADB C11 N5 HN5 116.032 3.00 +ADB C9 N2 C10 115.809 2.04 +ADB N2 C10 N4 117.814 2.61 +ADB N2 C10 N3 124.276 2.05 +ADB N4 C10 N3 117.909 1.50 +ADB C10 N4 HN41 119.879 3.00 +ADB C10 N4 HN42 119.879 3.00 +ADB HN41 N4 HN42 120.242 3.00 +ADB C8 N3 C10 114.762 1.50 +ADB N5 C11 C12 120.613 3.00 +ADB N5 C11 C16 120.613 3.00 +ADB C12 C11 C16 118.774 1.50 +ADB C11 C12 C13 120.239 1.50 +ADB C11 C12 H12 119.739 1.50 +ADB C13 C12 H12 120.023 1.50 +ADB C12 C13 C14 120.397 1.50 +ADB C12 C13 H13 119.441 1.50 +ADB C14 C13 H13 120.162 1.50 +ADB C13 C14 C15 119.954 1.50 +ADB C13 C14 C17 120.023 1.50 +ADB C15 C14 C17 120.023 1.50 +ADB C14 C15 C16 120.397 1.50 +ADB C14 C15 H15 120.162 1.50 +ADB C16 C15 H15 119.441 1.50 +ADB C11 C16 C15 120.239 1.50 +ADB C11 C16 H16 119.739 1.50 +ADB C15 C16 H16 120.023 1.50 +ADB C14 C17 N6 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -176,95 +218,121 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ADB sp2_sp2_1 C2 C1 O7 C8 180.000 5.0 2 -ADB const_34 O7 C1 C2 CL2 0.000 10.0 2 -ADB const_54 O7 C1 C6 CL6 0.000 10.0 2 -ADB const_sp2_sp2_4 N5 C9 N1 C8 180.000 5.0 2 -ADB sp2_sp2_5 N1 C9 N5 C11 180.000 5.0 2 -ADB const_sp2_sp2_6 N5 C9 N2 C10 180.000 5.0 2 -ADB sp2_sp2_9 C12 C11 N5 C9 180.000 5.0 2 -ADB const_sp2_sp2_8 N4 C10 N2 C9 180.000 5.0 2 -ADB sp2_sp2_13 N2 C10 N4 HN41 180.000 5.0 2 -ADB const_10 N4 C10 N3 C8 180.000 10.0 2 -ADB const_13 N5 C11 C12 C13 180.000 10.0 2 -ADB const_59 N5 C11 C16 C15 180.000 10.0 2 -ADB const_15 C11 C12 C13 C14 0.000 10.0 2 -ADB const_20 C12 C13 C14 C17 180.000 10.0 2 -ADB sp2_sp2_3 N1 C8 O7 C1 180.000 5.0 2 -ADB const_25 C17 C14 C15 C16 180.000 10.0 2 -ADB other_tor_1 N6 C17 C14 C13 90.000 10.0 1 -ADB const_27 C14 C15 C16 C11 0.000 10.0 2 -ADB const_37 CL2 C2 C3 C4 180.000 10.0 2 -ADB const_39 C2 C3 C4 C5 0.000 10.0 2 -ADB const_43 C3 C4 C5 C6 0.000 10.0 2 -ADB const_48 C4 C5 C6 CL6 180.000 10.0 2 -ADB const_sp2_sp2_2 O7 C8 N1 C9 180.000 5.0 2 -ADB const_56 O7 C8 N3 C10 180.000 10.0 2 +ADB sp2_sp2_1 C2 C1 O7 C8 180.000 5.0 2 +ADB const_0 O7 C1 C2 CL2 0.000 0.0 1 +ADB const_1 O7 C1 C6 CL6 0.000 0.0 1 +ADB const_2 N5 C9 N1 C8 180.000 0.0 1 +ADB sp2_sp2_2 N1 C9 N5 C11 180.000 5.0 2 +ADB const_3 N5 C9 N2 C10 180.000 0.0 1 +ADB sp2_sp2_3 C12 C11 N5 C9 180.000 5.0 2 +ADB const_4 N4 C10 N2 C9 180.000 0.0 1 +ADB sp2_sp2_4 N2 C10 N4 HN41 180.000 5.0 2 +ADB const_5 N4 C10 N3 C8 180.000 0.0 1 +ADB const_6 N5 C11 C12 C13 180.000 0.0 1 +ADB const_7 N5 C11 C16 C15 180.000 0.0 1 +ADB const_8 C11 C12 C13 C14 0.000 0.0 1 +ADB const_9 C12 C13 C14 C17 180.000 0.0 1 +ADB sp2_sp2_5 N1 C8 O7 C1 180.000 5.0 2 +ADB const_10 C17 C14 C15 C16 180.000 0.0 1 +ADB const_11 C14 C15 C16 C11 0.000 0.0 1 +ADB const_12 CL2 C2 C3 C4 180.000 0.0 1 +ADB const_13 C2 C3 C4 C5 0.000 0.0 1 +ADB const_14 C3 C4 C5 C6 0.000 0.0 1 +ADB const_15 C4 C5 C6 CL6 180.000 0.0 1 +ADB const_16 O7 C8 N1 C9 180.000 0.0 1 +ADB const_17 O7 C8 N3 C10 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ADB plan-1 C1 0.020 -ADB plan-1 C2 0.020 -ADB plan-1 C3 0.020 -ADB plan-1 C4 0.020 -ADB plan-1 C5 0.020 -ADB plan-1 C6 0.020 -ADB plan-1 CL2 0.020 -ADB plan-1 CL6 0.020 -ADB plan-1 H3 0.020 -ADB plan-1 H4 0.020 -ADB plan-1 H5 0.020 -ADB plan-1 O7 0.020 -ADB plan-2 C10 0.020 -ADB plan-2 C8 0.020 -ADB plan-2 C9 0.020 -ADB plan-2 N1 0.020 -ADB plan-2 N2 0.020 -ADB plan-2 N3 0.020 -ADB plan-2 N4 0.020 -ADB plan-2 N5 0.020 -ADB plan-2 O7 0.020 -ADB plan-3 C11 0.020 -ADB plan-3 C12 0.020 -ADB plan-3 C13 0.020 -ADB plan-3 C14 0.020 -ADB plan-3 C15 0.020 -ADB plan-3 C16 0.020 -ADB plan-3 C17 0.020 -ADB plan-3 H12 0.020 -ADB plan-3 H13 0.020 -ADB plan-3 H15 0.020 -ADB plan-3 H16 0.020 -ADB plan-3 N5 0.020 -ADB plan-4 C11 0.020 -ADB plan-4 C9 0.020 -ADB plan-4 HN5 0.020 -ADB plan-4 N5 0.020 -ADB plan-5 C10 0.020 -ADB plan-5 HN41 0.020 -ADB plan-5 HN42 0.020 -ADB plan-5 N4 0.020 +ADB plan-1 C1 0.020 +ADB plan-1 C2 0.020 +ADB plan-1 C3 0.020 +ADB plan-1 C4 0.020 +ADB plan-1 C5 0.020 +ADB plan-1 C6 0.020 +ADB plan-1 CL2 0.020 +ADB plan-1 CL6 0.020 +ADB plan-1 H3 0.020 +ADB plan-1 H4 0.020 +ADB plan-1 H5 0.020 +ADB plan-1 O7 0.020 +ADB plan-2 C10 0.020 +ADB plan-2 C8 0.020 +ADB plan-2 C9 0.020 +ADB plan-2 N1 0.020 +ADB plan-2 N2 0.020 +ADB plan-2 N3 0.020 +ADB plan-2 N4 0.020 +ADB plan-2 N5 0.020 +ADB plan-2 O7 0.020 +ADB plan-3 C11 0.020 +ADB plan-3 C12 0.020 +ADB plan-3 C13 0.020 +ADB plan-3 C14 0.020 +ADB plan-3 C15 0.020 +ADB plan-3 C16 0.020 +ADB plan-3 C17 0.020 +ADB plan-3 H12 0.020 +ADB plan-3 H13 0.020 +ADB plan-3 H15 0.020 +ADB plan-3 H16 0.020 +ADB plan-3 N5 0.020 +ADB plan-4 C11 0.020 +ADB plan-4 C9 0.020 +ADB plan-4 HN5 0.020 +ADB plan-4 N5 0.020 +ADB plan-5 C10 0.020 +ADB plan-5 HN41 0.020 +ADB plan-5 HN42 0.020 +ADB plan-5 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ADB ring-1 C1 YES +ADB ring-1 C2 YES +ADB ring-1 C3 YES +ADB ring-1 C4 YES +ADB ring-1 C5 YES +ADB ring-1 C6 YES +ADB ring-2 C8 YES +ADB ring-2 N1 YES +ADB ring-2 C9 YES +ADB ring-2 N2 YES +ADB ring-2 C10 YES +ADB ring-2 N3 YES +ADB ring-3 C11 YES +ADB ring-3 C12 YES +ADB ring-3 C13 YES +ADB ring-3 C14 YES +ADB ring-3 C15 YES +ADB ring-3 C16 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -ADB SMILES ACDLabs 10.04 N#Cc1ccc(cc1)Nc3nc(nc(Oc2c(Cl)cccc2Cl)n3)N -ADB SMILES_CANONICAL CACTVS 3.341 Nc1nc(Nc2ccc(cc2)C#N)nc(Oc3c(Cl)cccc3Cl)n1 -ADB SMILES CACTVS 3.341 Nc1nc(Nc2ccc(cc2)C#N)nc(Oc3c(Cl)cccc3Cl)n1 -ADB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)Cl)Oc2nc(nc(n2)Nc3ccc(cc3)C#N)N)Cl -ADB SMILES "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)Cl)Oc2nc(nc(n2)Nc3ccc(cc3)C#N)N)Cl -ADB InChI InChI 1.03 InChI=1S/C16H10Cl2N6O/c17-11-2-1-3-12(18)13(11)25-16-23-14(20)22-15(24-16)21-10-6-4-9(8-19)5-7-10/h1-7H,(H3,20,21,22,23,24) -ADB InChIKey InChI 1.03 NFNNMVVXXITVGD-UHFFFAOYSA-N +ADB SMILES ACDLabs 10.04 "N#Cc1ccc(cc1)Nc3nc(nc(Oc2c(Cl)cccc2Cl)n3)N" +ADB SMILES_CANONICAL CACTVS 3.341 "Nc1nc(Nc2ccc(cc2)C#N)nc(Oc3c(Cl)cccc3Cl)n1" +ADB SMILES CACTVS 3.341 "Nc1nc(Nc2ccc(cc2)C#N)nc(Oc3c(Cl)cccc3Cl)n1" +ADB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(c(c1)Cl)Oc2nc(nc(n2)Nc3ccc(cc3)C#N)N)Cl" +ADB SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(c(c1)Cl)Oc2nc(nc(n2)Nc3ccc(cc3)C#N)N)Cl" +ADB InChI InChI 1.03 "InChI=1S/C16H10Cl2N6O/c17-11-2-1-3-12(18)13(11)25-16-23-14(20)22-15(24-16)21-10-6-4-9(8-19)5-7-10/h1-7H,(H3,20,21,22,23,24)" +ADB InChIKey InChI 1.03 NFNNMVVXXITVGD-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ADB acedrg 243 "dictionary generator" -ADB acedrg_database 11 "data source" -ADB rdkit 2017.03.2 "Chemoinformatics tool" -ADB refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ADB acedrg 326 "dictionary generator" +ADB acedrg_database 12 "data source" +ADB rdkit 2023.03.3 "Chemoinformatics tool" +ADB servalcat 0.4.120 'optimization tool' diff --git a/a/AIA.cif b/a/AIA.cif index 7de5a1b5e..803f5c7fc 100644 --- a/a/AIA.cif +++ b/a/AIA.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,116 +7,163 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AIA AIA (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE NON-POLYMER 43 18 . -# +AIA AIA "(1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE" NON-POLYMER 42 18 . + data_comp_AIA -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AIA C2 C CH1 0 14.157 39.438 -83.315 -AIA C3 C CH1 0 16.206 38.217 -83.763 -AIA C4 C C 0 14.584 37.255 -82.121 -AIA C5 C CH2 0 14.626 39.785 -84.720 -AIA C6 C CSP 0 14.396 40.523 -82.346 -AIA C7 C CH2 0 16.104 39.436 -84.679 -AIA C8 C CH2 0 17.431 38.240 -82.850 -AIA C9 C CH1 0 13.417 37.430 -81.154 -AIA N1 N NR5 0 14.931 38.236 -83.000 -AIA O10 O O 0 15.196 36.188 -82.112 -AIA C11 C CSP 0 14.555 41.338 -81.515 -AIA N12 N NT3 1 17.385 39.214 -81.730 -AIA C13 C CH1 0 13.915 37.970 -79.806 -AIA N14 N NT3 1 12.686 36.132 -81.067 -AIA C16 C CH2 0 12.808 38.511 -78.890 -AIA C17 C CH2 0 14.642 36.962 -78.905 -AIA C18 C CH2 0 13.368 38.419 -77.470 -AIA C19 C CH2 0 14.637 37.612 -77.533 -AIA H2 H H 0 13.189 39.233 -83.351 -AIA H3 H H 0 16.248 37.398 -84.316 -AIA H51 H H 0 14.156 39.248 -85.396 -AIA H52 H H 0 14.494 40.739 -84.916 -AIA H71 H H 0 16.434 39.220 -85.580 -AIA H72 H H 0 16.627 40.187 -84.323 -AIA H81 H H 0 18.217 38.438 -83.400 -AIA H82 H H 0 17.556 37.342 -82.478 -AIA H9 H H 0 12.792 38.084 -81.527 -AIA H11 H H 0 14.680 41.988 -80.835 -AIA H121 H H 0 18.195 39.247 -81.324 -AIA H122 H H 0 16.761 38.964 -81.121 -AIA H123 H H 0 17.180 40.038 -82.042 -AIA H13 H H 0 14.545 38.718 -79.987 -AIA H141 H H 0 12.085 36.147 -80.384 -AIA H142 H H 0 13.260 35.439 -80.932 -AIA H143 H H 0 12.237 35.987 -81.844 -AIA H161 H H 0 12.597 39.446 -79.119 -AIA H162 H H 0 11.988 37.973 -78.975 -AIA H171 H H 0 15.563 36.812 -79.219 -AIA H172 H H 0 14.168 36.100 -78.880 -AIA H181 H H 0 12.718 37.984 -76.876 -AIA H182 H H 0 13.552 39.316 -77.117 -AIA H191 H H 0 15.422 38.192 -77.422 -AIA H192 H H 0 14.650 36.931 -76.826 +AIA C2 C2 C CH1 0 -2.069 -1.324 0.177 +AIA C3 C3 C CH1 0 -1.830 -0.425 -2.061 +AIA C4 C4 C C 0 0.306 -0.994 -0.800 +AIA C5 C5 C CH2 0 -3.278 -1.783 -0.633 +AIA C6 C6 C CSP 0 -2.366 -0.200 1.088 +AIA C7 C7 C CH2 0 -3.294 -0.848 -1.828 +AIA C8 C8 C CH2 0 -1.649 1.099 -2.258 +AIA C9 C9 C CH1 0 1.092 -1.199 0.496 +AIA N1 N1 N NH0 0 -1.101 -0.939 -0.857 +AIA O10 O10 O O 0 0.979 -0.903 -1.823 +AIA C11 C11 C CSP 0 -2.605 0.693 1.820 +AIA N12 N12 N N32 0 -2.068 1.566 -3.582 +AIA C13 C13 C CH1 0 1.523 0.155 1.128 +AIA N14 N14 N NT3 1 2.171 -2.220 0.260 +AIA C16 C16 C CH2 0 2.709 0.907 0.477 +AIA C17 C17 C CH2 0 1.942 0.111 2.618 +AIA C18 C18 C CH2 0 3.200 1.900 1.527 +AIA C19 C19 C CH2 0 2.708 1.407 2.870 +AIA H2 H2 H H 0 -1.740 -2.088 0.708 +AIA H3 H3 H H 0 -1.477 -0.893 -2.864 +AIA H51 H51 H H 0 -4.107 -1.698 -0.110 +AIA H52 H52 H H 0 -3.175 -2.718 -0.921 +AIA H71 H71 H H 0 -3.651 -1.307 -2.616 +AIA H72 H72 H H 0 -3.868 -0.073 -1.645 +AIA H81 H81 H H 0 -0.703 1.333 -2.153 +AIA H82 H82 H H 0 -2.163 1.588 -1.578 +AIA H9 H9 H H 0 0.522 -1.660 1.154 +AIA H11 H11 H H 0 -2.798 1.414 2.412 +AIA H121 H121 H H 0 -2.047 2.469 -3.687 +AIA H122 H122 H H 0 -1.612 1.205 -4.284 +AIA H13 H13 H H 0 0.731 0.748 1.069 +AIA H141 H141 H H 0 2.658 -2.339 1.019 +AIA H142 H142 H H 0 2.718 -1.940 -0.412 +AIA H143 H143 H H 0 1.787 -3.010 0.023 +AIA H161 H161 H H 0 2.416 1.378 -0.332 +AIA H162 H162 H H 0 3.426 0.283 0.232 +AIA H171 H171 H H 0 2.513 -0.667 2.798 +AIA H172 H172 H H 0 1.152 0.059 3.197 +AIA H181 H181 H H 0 2.847 2.798 1.344 +AIA H182 H182 H H 0 4.182 1.950 1.521 +AIA H191 H191 H H 0 3.468 1.246 3.473 +AIA H192 H192 H H 0 2.123 2.078 3.286 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AIA C2 C[5](C[5]C[5]HH)(N[5]C[5]C)(CC)(H){1|C<4>,3|H<1>} +AIA C3 C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHN)(H){1|C<2>,3|H<1>} +AIA C4 C(N[5]C[5]2)(CC[5]HN)(O) +AIA C5 C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,1|C<4>,1|H<1>} +AIA C6 C(C[5]C[5]N[5]H)(CH) +AIA C7 C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<2>,1|C<3>,1|H<1>} +AIA C8 C(C[5]C[5]N[5]H)(NHH)(H)2 +AIA C9 C(C[5]C[5]2H)(CN[5]O)(NH3)(H) +AIA N1 N[5](C[5]C[5]CH)2(CCO){4|H<1>} +AIA O10 O(CN[5]C) +AIA C11 C(CC[5])(H) +AIA N12 N(CC[5]HH)(H)2 +AIA C13 C[5](C[5]C[5]HH)2(CCHN)(H){4|H<1>} +AIA N14 N(CC[5]CH)(H)3 +AIA C16 C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>} +AIA C17 C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>} +AIA C18 C[5](C[5]C[5]HH)2(H)2{1|C<4>,3|H<1>} +AIA C19 C[5](C[5]C[5]HH)2(H)2{1|C<4>,3|H<1>} +AIA H2 H(C[5]C[5]N[5]C) +AIA H3 H(C[5]C[5]N[5]C) +AIA H51 H(C[5]C[5]2H) +AIA H52 H(C[5]C[5]2H) +AIA H71 H(C[5]C[5]2H) +AIA H72 H(C[5]C[5]2H) +AIA H81 H(CC[5]HN) +AIA H82 H(CC[5]HN) +AIA H9 H(CC[5]CN) +AIA H11 H(CC) +AIA H121 H(NCH) +AIA H122 H(NCH) +AIA H13 H(C[5]C[5]2C) +AIA H141 H(NCHH) +AIA H142 H(NCHH) +AIA H143 H(NCHH) +AIA H161 H(C[5]C[5]2H) +AIA H162 H(C[5]C[5]2H) +AIA H171 H(C[5]C[5]2H) +AIA H172 H(C[5]C[5]2H) +AIA H181 H(C[5]C[5]2H) +AIA H182 H(C[5]C[5]2H) +AIA H191 H(C[5]C[5]2H) +AIA H192 H(C[5]C[5]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AIA C2 C5 SINGLE n 1.523 0.0107 1.523 0.0107 -AIA C2 C6 SINGLE n 1.474 0.0100 1.474 0.0100 -AIA C2 N1 SINGLE n 1.457 0.0141 1.457 0.0141 -AIA C3 C7 SINGLE n 1.526 0.0100 1.526 0.0100 -AIA C3 C8 SINGLE n 1.525 0.0112 1.525 0.0112 -AIA C3 N1 SINGLE n 1.478 0.0117 1.478 0.0117 -AIA C4 C9 SINGLE n 1.520 0.0100 1.520 0.0100 -AIA C4 N1 SINGLE n 1.346 0.0136 1.346 0.0136 -AIA C4 O10 DOUBLE n 1.227 0.0149 1.227 0.0149 -AIA C5 C7 SINGLE n 1.520 0.0101 1.520 0.0101 -AIA C6 C11 TRIPLE n 1.174 0.0107 1.174 0.0107 -AIA C8 N12 SINGLE n 1.483 0.0133 1.483 0.0133 -AIA C9 C13 SINGLE n 1.529 0.0153 1.529 0.0153 -AIA C9 N14 SINGLE n 1.487 0.0147 1.487 0.0147 -AIA C13 C16 SINGLE n 1.534 0.0100 1.534 0.0100 -AIA C13 C17 SINGLE n 1.534 0.0100 1.534 0.0100 -AIA C16 C18 SINGLE n 1.523 0.0200 1.523 0.0200 -AIA C17 C19 SINGLE n 1.523 0.0200 1.523 0.0200 -AIA C18 C19 SINGLE n 1.503 0.0200 1.503 0.0200 -AIA C2 H2 SINGLE n 1.089 0.0100 0.991 0.0142 -AIA C3 H3 SINGLE n 1.089 0.0100 0.989 0.0157 -AIA C5 H51 SINGLE n 1.089 0.0100 0.983 0.0137 -AIA C5 H52 SINGLE n 1.089 0.0100 0.983 0.0137 -AIA C7 H71 SINGLE n 1.089 0.0100 0.983 0.0200 -AIA C7 H72 SINGLE n 1.089 0.0100 0.983 0.0200 -AIA C8 H81 SINGLE n 1.089 0.0100 0.980 0.0160 -AIA C8 H82 SINGLE n 1.089 0.0100 0.980 0.0160 -AIA C9 H9 SINGLE n 1.089 0.0100 0.986 0.0200 -AIA C11 H11 SINGLE n 1.048 0.0100 0.950 0.0200 -AIA N12 H121 SINGLE n 1.036 0.0160 0.907 0.0200 -AIA N12 H122 SINGLE n 1.036 0.0160 0.907 0.0200 -AIA N12 H123 SINGLE n 1.036 0.0160 0.907 0.0200 -AIA C13 H13 SINGLE n 1.089 0.0100 0.994 0.0200 -AIA N14 H141 SINGLE n 1.036 0.0160 0.910 0.0100 -AIA N14 H142 SINGLE n 1.036 0.0160 0.910 0.0100 -AIA N14 H143 SINGLE n 1.036 0.0160 0.910 0.0100 -AIA C16 H161 SINGLE n 1.089 0.0100 0.985 0.0118 -AIA C16 H162 SINGLE n 1.089 0.0100 0.985 0.0118 -AIA C17 H171 SINGLE n 1.089 0.0100 0.985 0.0118 -AIA C17 H172 SINGLE n 1.089 0.0100 0.985 0.0118 -AIA C18 H181 SINGLE n 1.089 0.0100 0.982 0.0145 -AIA C18 H182 SINGLE n 1.089 0.0100 0.982 0.0145 -AIA C19 H191 SINGLE n 1.089 0.0100 0.982 0.0145 -AIA C19 H192 SINGLE n 1.089 0.0100 0.982 0.0145 +AIA C2 C5 SINGLE n 1.525 0.0127 1.525 0.0127 +AIA C2 C6 SINGLE n 1.474 0.0100 1.474 0.0100 +AIA C2 N1 SINGLE n 1.457 0.0112 1.457 0.0112 +AIA C3 C7 SINGLE n 1.536 0.0103 1.536 0.0103 +AIA C3 C8 SINGLE n 1.525 0.0181 1.525 0.0181 +AIA C3 N1 SINGLE n 1.482 0.0126 1.482 0.0126 +AIA C4 C9 SINGLE n 1.520 0.0100 1.520 0.0100 +AIA C4 N1 SINGLE n 1.352 0.0188 1.352 0.0188 +AIA C4 O10 DOUBLE n 1.222 0.0142 1.222 0.0142 +AIA C5 C7 SINGLE n 1.521 0.0199 1.521 0.0199 +AIA C6 C11 TRIPLE n 1.179 0.0111 1.179 0.0111 +AIA C8 N12 SINGLE n 1.461 0.0200 1.461 0.0200 +AIA C9 C13 SINGLE n 1.546 0.0100 1.546 0.0100 +AIA C9 N14 SINGLE n 1.487 0.0184 1.487 0.0184 +AIA C13 C16 SINGLE n 1.538 0.0183 1.538 0.0183 +AIA C13 C17 SINGLE n 1.538 0.0183 1.538 0.0183 +AIA C16 C18 SINGLE n 1.524 0.0200 1.524 0.0200 +AIA C17 C19 SINGLE n 1.524 0.0200 1.524 0.0200 +AIA C18 C19 SINGLE n 1.510 0.0200 1.510 0.0200 +AIA C2 H2 SINGLE n 1.092 0.0100 0.987 0.0135 +AIA C3 H3 SINGLE n 1.092 0.0100 0.994 0.0134 +AIA C5 H51 SINGLE n 1.092 0.0100 0.984 0.0200 +AIA C5 H52 SINGLE n 1.092 0.0100 0.984 0.0200 +AIA C7 H71 SINGLE n 1.092 0.0100 0.980 0.0163 +AIA C7 H72 SINGLE n 1.092 0.0100 0.980 0.0163 +AIA C8 H81 SINGLE n 1.092 0.0100 0.981 0.0171 +AIA C8 H82 SINGLE n 1.092 0.0100 0.981 0.0171 +AIA C9 H9 SINGLE n 1.092 0.0100 0.989 0.0200 +AIA C11 H11 SINGLE n 1.044 0.0220 0.953 0.0200 +AIA N12 H121 SINGLE n 1.018 0.0520 0.910 0.0200 +AIA N12 H122 SINGLE n 1.018 0.0520 0.910 0.0200 +AIA C13 H13 SINGLE n 1.092 0.0100 0.990 0.0164 +AIA N14 H141 SINGLE n 1.018 0.0520 0.910 0.0100 +AIA N14 H142 SINGLE n 1.018 0.0520 0.910 0.0100 +AIA N14 H143 SINGLE n 1.018 0.0520 0.910 0.0100 +AIA C16 H161 SINGLE n 1.092 0.0100 0.981 0.0138 +AIA C16 H162 SINGLE n 1.092 0.0100 0.981 0.0138 +AIA C17 H171 SINGLE n 1.092 0.0100 0.981 0.0138 +AIA C17 H172 SINGLE n 1.092 0.0100 0.981 0.0138 +AIA C18 H181 SINGLE n 1.092 0.0100 0.983 0.0123 +AIA C18 H182 SINGLE n 1.092 0.0100 0.983 0.0123 +AIA C19 H191 SINGLE n 1.092 0.0100 0.983 0.0123 +AIA C19 H192 SINGLE n 1.092 0.0100 0.983 0.0123 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -125,92 +171,90 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AIA C5 C2 C6 111.690 2.21 -AIA C5 C2 N1 102.542 1.50 -AIA C5 C2 H2 108.819 1.50 -AIA C6 C2 N1 111.581 1.50 -AIA C6 C2 H2 108.916 2.10 -AIA N1 C2 H2 110.164 1.50 -AIA C7 C3 C8 115.412 3.00 -AIA C7 C3 N1 102.363 1.50 -AIA C7 C3 H3 109.529 1.50 -AIA C8 C3 N1 111.094 1.50 -AIA C8 C3 H3 108.708 1.80 -AIA N1 C3 H3 109.977 1.62 -AIA C9 C4 N1 118.246 1.83 -AIA C9 C4 O10 120.861 1.85 -AIA N1 C4 O10 120.894 1.54 -AIA C2 C5 C7 102.527 1.50 -AIA C2 C5 H51 111.011 1.50 -AIA C2 C5 H52 111.011 1.50 -AIA C7 C5 H51 110.811 1.50 -AIA C7 C5 H52 110.811 1.50 -AIA H51 C5 H52 108.922 1.50 -AIA C2 C6 C11 175.946 2.62 -AIA C3 C7 C5 104.634 1.50 -AIA C3 C7 H71 110.817 1.50 -AIA C3 C7 H72 110.817 1.50 -AIA C5 C7 H71 110.811 1.50 -AIA C5 C7 H72 110.811 1.50 -AIA H71 C7 H72 108.922 1.50 -AIA C3 C8 N12 113.223 3.00 -AIA C3 C8 H81 108.624 1.50 -AIA C3 C8 H82 108.624 1.50 -AIA N12 C8 H81 108.967 1.50 -AIA N12 C8 H82 108.967 1.50 -AIA H81 C8 H82 107.717 1.50 -AIA C4 C9 C13 112.778 2.78 -AIA C4 C9 N14 109.935 2.65 -AIA C4 C9 H9 108.794 1.50 -AIA C13 C9 N14 113.223 3.00 -AIA C13 C9 H9 109.253 1.50 -AIA N14 C9 H9 108.765 1.50 -AIA C2 N1 C3 111.833 1.77 -AIA C2 N1 C4 122.758 3.00 -AIA C3 N1 C4 125.408 3.00 -AIA C6 C11 H11 179.124 1.50 -AIA C8 N12 H121 110.027 2.34 -AIA C8 N12 H122 110.027 2.34 -AIA C8 N12 H123 110.027 2.34 -AIA H121 N12 H122 109.063 1.50 -AIA H121 N12 H123 109.063 1.50 -AIA H122 N12 H123 109.063 1.50 -AIA C9 C13 C16 113.745 2.48 -AIA C9 C13 C17 113.745 2.48 -AIA C9 C13 H13 108.599 1.67 -AIA C16 C13 C17 104.276 2.97 -AIA C16 C13 H13 108.453 1.91 -AIA C17 C13 H13 108.453 1.91 -AIA C9 N14 H141 113.431 3.00 -AIA C9 N14 H142 113.431 3.00 -AIA C9 N14 H143 113.431 3.00 -AIA H141 N14 H142 109.480 1.50 -AIA H141 N14 H143 109.480 1.50 -AIA H142 N14 H143 109.480 1.50 -AIA C13 C16 C18 105.018 1.50 -AIA C13 C16 H161 110.718 1.50 -AIA C13 C16 H162 110.718 1.50 -AIA C18 C16 H161 110.744 1.50 -AIA C18 C16 H162 110.744 1.50 -AIA H161 C16 H162 108.821 1.50 -AIA C13 C17 C19 105.018 1.50 -AIA C13 C17 H171 110.718 1.50 -AIA C13 C17 H172 110.718 1.50 -AIA C19 C17 H171 110.744 1.50 -AIA C19 C17 H172 110.744 1.50 -AIA H171 C17 H172 108.821 1.50 -AIA C16 C18 C19 106.544 3.00 -AIA C16 C18 H181 110.704 1.50 -AIA C16 C18 H182 110.704 1.50 -AIA C19 C18 H181 110.679 1.50 -AIA C19 C18 H182 110.679 1.50 -AIA H181 C18 H182 108.634 1.62 -AIA C17 C19 C18 106.544 3.00 -AIA C17 C19 H191 110.704 1.50 -AIA C17 C19 H192 110.704 1.50 -AIA C18 C19 H191 110.679 1.50 -AIA C18 C19 H192 110.679 1.50 -AIA H191 C19 H192 108.634 1.62 +AIA C5 C2 C6 111.454 3.00 +AIA C5 C2 N1 102.837 1.50 +AIA C5 C2 H2 109.651 1.50 +AIA C6 C2 N1 110.765 1.90 +AIA C6 C2 H2 109.578 1.50 +AIA N1 C2 H2 111.694 3.00 +AIA C7 C3 C8 112.971 3.00 +AIA C7 C3 N1 102.525 1.50 +AIA C7 C3 H3 110.405 1.50 +AIA C8 C3 N1 111.048 2.50 +AIA C8 C3 H3 109.716 1.50 +AIA N1 C3 H3 109.896 2.03 +AIA C9 C4 N1 119.324 1.56 +AIA C9 C4 O10 120.154 3.00 +AIA N1 C4 O10 120.522 2.36 +AIA C2 C5 C7 102.741 1.50 +AIA C2 C5 H51 111.005 1.50 +AIA C2 C5 H52 111.005 1.50 +AIA C7 C5 H51 110.810 1.50 +AIA C7 C5 H52 110.810 1.50 +AIA H51 C5 H52 108.880 2.25 +AIA C2 C6 C11 180.000 3.00 +AIA C3 C7 C5 104.723 1.63 +AIA C3 C7 H71 111.061 1.50 +AIA C3 C7 H72 111.061 1.50 +AIA C5 C7 H71 110.810 1.50 +AIA C5 C7 H72 110.810 1.50 +AIA H71 C7 H72 108.880 2.25 +AIA C3 C8 N12 110.715 3.00 +AIA C3 C8 H81 109.210 1.50 +AIA C3 C8 H82 109.210 1.50 +AIA N12 C8 H81 107.218 3.00 +AIA N12 C8 H82 107.218 3.00 +AIA H81 C8 H82 108.001 2.24 +AIA C4 C9 C13 112.827 3.00 +AIA C4 C9 N14 109.752 3.00 +AIA C4 C9 H9 108.823 1.85 +AIA C13 C9 N14 112.543 3.00 +AIA C13 C9 H9 107.739 1.50 +AIA N14 C9 H9 106.780 3.00 +AIA C2 N1 C3 111.614 3.00 +AIA C2 N1 C4 123.094 3.00 +AIA C3 N1 C4 125.292 3.00 +AIA C6 C11 H11 180.000 3.00 +AIA C8 N12 H121 114.894 3.00 +AIA C8 N12 H122 114.894 3.00 +AIA H121 N12 H122 107.839 3.00 +AIA C9 C13 C16 114.288 3.00 +AIA C9 C13 C17 114.288 3.00 +AIA C9 C13 H13 106.528 1.50 +AIA C16 C13 C17 103.195 1.77 +AIA C16 C13 H13 108.301 2.96 +AIA C17 C13 H13 108.301 2.96 +AIA C9 N14 H141 109.460 1.50 +AIA C9 N14 H142 109.460 1.50 +AIA C9 N14 H143 109.460 1.50 +AIA H141 N14 H142 109.480 1.50 +AIA H141 N14 H143 109.480 1.50 +AIA H142 N14 H143 109.480 1.50 +AIA C13 C16 C18 104.982 2.68 +AIA C13 C16 H161 110.697 1.50 +AIA C13 C16 H162 110.697 1.50 +AIA C18 C16 H161 110.743 1.50 +AIA C18 C16 H162 110.743 1.50 +AIA H161 C16 H162 108.721 1.84 +AIA C13 C17 C19 104.982 2.68 +AIA C13 C17 H171 110.697 1.50 +AIA C13 C17 H172 110.697 1.50 +AIA C19 C17 H171 110.743 1.50 +AIA C19 C17 H172 110.743 1.50 +AIA H171 C17 H172 108.721 1.84 +AIA C16 C18 C19 106.202 3.00 +AIA C16 C18 H181 110.744 1.50 +AIA C16 C18 H182 110.744 1.50 +AIA C19 C18 H181 110.565 1.50 +AIA C19 C18 H182 110.565 1.50 +AIA H181 C18 H182 108.604 1.88 +AIA C17 C19 C18 106.202 3.00 +AIA C17 C19 H191 110.744 1.50 +AIA C17 C19 H192 110.744 1.50 +AIA C18 C19 H191 110.565 1.50 +AIA C18 C19 H192 110.565 1.50 +AIA H191 C19 H192 108.604 1.88 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -221,23 +265,23 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AIA sp3_sp3_40 C6 C2 C5 C7 -60.000 10.0 3 -AIA sp2_sp3_11 C4 N1 C2 C6 -60.000 10.0 6 -AIA sp3_sp3_7 C9 C13 C16 C18 180.000 10.0 3 -AIA sp3_sp3_103 C9 C13 C17 C19 60.000 10.0 3 -AIA sp3_sp3_10 C13 C16 C18 C19 -60.000 10.0 3 -AIA sp3_sp3_28 C13 C17 C19 C18 -60.000 10.0 3 -AIA sp3_sp3_19 C16 C18 C19 C17 60.000 10.0 3 -AIA sp3_sp3_58 C8 C3 C7 C5 -60.000 10.0 3 -AIA sp3_sp3_64 C7 C3 C8 N12 180.000 10.0 3 -AIA sp2_sp3_5 C4 N1 C3 C8 -60.000 10.0 6 -AIA sp2_sp3_17 O10 C4 C9 N14 -60.000 10.0 6 -AIA sp2_sp2_1 C9 C4 N1 C2 180.000 5.0 2 -AIA sp3_sp3_46 C2 C5 C7 C3 -60.000 10.0 3 -AIA other_tor_1 H11 C11 C6 C2 180.000 10.0 1 -AIA sp3_sp3_73 C3 C8 N12 H121 180.000 10.0 3 -AIA sp3_sp3_85 C16 C13 C9 C4 60.000 10.0 3 -AIA sp3_sp3_91 C4 C9 N14 H141 180.000 10.0 3 +AIA sp3_sp3_1 C6 C2 C5 C7 -60.000 10.0 3 +AIA sp2_sp3_1 C4 N1 C2 C6 -60.000 20.0 6 +AIA sp3_sp3_2 C9 C13 C16 C18 180.000 10.0 3 +AIA sp3_sp3_3 C9 C13 C17 C19 60.000 10.0 3 +AIA sp3_sp3_4 C13 C16 C18 C19 -60.000 10.0 3 +AIA sp3_sp3_5 C13 C17 C19 C18 -60.000 10.0 3 +AIA sp3_sp3_6 C16 C18 C19 C17 60.000 10.0 3 +AIA sp3_sp3_7 C8 C3 C7 C5 -60.000 10.0 3 +AIA sp3_sp3_8 C7 C3 C8 N12 180.000 10.0 3 +AIA sp2_sp3_2 C4 N1 C3 C8 -60.000 20.0 6 +AIA sp2_sp3_3 O10 C4 C9 N14 -60.000 20.0 6 +AIA sp2_sp2_1 C9 C4 N1 C2 180.000 5.0 2 +AIA sp3_sp3_9 C2 C5 C7 C3 -60.000 10.0 3 +AIA sp3_sp3_10 C3 C8 N12 H121 180.000 10.0 3 +AIA sp3_sp3_11 C16 C13 C9 C4 60.000 10.0 3 +AIA sp3_sp3_12 C4 C9 N14 H141 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -246,42 +290,61 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -AIA chir_1 C2 N1 C6 C5 negative -AIA chir_2 C3 N1 C8 C7 positive -AIA chir_3 C9 N14 C4 C13 positive -AIA chir_4 C13 C9 C16 C17 both +AIA chir_1 C2 N1 C6 C5 negative +AIA chir_2 C3 N1 C8 C7 positive +AIA chir_3 C9 N14 C4 C13 positive +AIA chir_4 C13 C9 C16 C17 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -AIA plan-1 C4 0.020 -AIA plan-1 C9 0.020 -AIA plan-1 N1 0.020 -AIA plan-1 O10 0.020 -AIA plan-2 C2 0.020 -AIA plan-2 C3 0.020 -AIA plan-2 C4 0.020 -AIA plan-2 N1 0.020 +AIA plan-1 C4 0.020 +AIA plan-1 C9 0.020 +AIA plan-1 N1 0.020 +AIA plan-1 O10 0.020 +AIA plan-2 C2 0.020 +AIA plan-2 C3 0.020 +AIA plan-2 C4 0.020 +AIA plan-2 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +AIA ring-1 C2 NO +AIA ring-1 C3 NO +AIA ring-1 C5 NO +AIA ring-1 C7 NO +AIA ring-1 N1 NO +AIA ring-2 C13 NO +AIA ring-2 C16 NO +AIA ring-2 C17 NO +AIA ring-2 C18 NO +AIA ring-2 C19 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -AIA SMILES ACDLabs 10.04 O=C(N1C(C#C)CCC1CN)C(N)C2CCCC2 -AIA SMILES_CANONICAL CACTVS 3.341 NC[C@@H]1CC[C@H](C#C)N1C(=O)[C@@H](N)C2CCCC2 -AIA SMILES CACTVS 3.341 NC[CH]1CC[CH](C#C)N1C(=O)[CH](N)C2CCCC2 -AIA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C#C[C@H]1CC[C@H](N1C(=O)[C@H](C2CCCC2)N)CN -AIA SMILES "OpenEye OEToolkits" 1.5.0 C#CC1CCC(N1C(=O)C(C2CCCC2)N)CN -AIA InChI InChI 1.03 InChI=1S/C14H23N3O/c1-2-11-7-8-12(9-15)17(11)14(18)13(16)10-5-3-4-6-10/h1,10-13H,3-9,15-16H2/t11-,12-,13-/m0/s1 -AIA InChIKey InChI 1.03 XYVMJMYCUZCIPB-AVGNSLFASA-N +AIA SMILES ACDLabs 10.04 "O=C(N1C(C#C)CCC1CN)C(N)C2CCCC2" +AIA SMILES_CANONICAL CACTVS 3.341 "NC[C@@H]1CC[C@H](C#C)N1C(=O)[C@@H](N)C2CCCC2" +AIA SMILES CACTVS 3.341 "NC[CH]1CC[CH](C#C)N1C(=O)[CH](N)C2CCCC2" +AIA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C#C[C@H]1CC[C@H](N1C(=O)[C@H](C2CCCC2)N)CN" +AIA SMILES "OpenEye OEToolkits" 1.5.0 "C#CC1CCC(N1C(=O)C(C2CCCC2)N)CN" +AIA InChI InChI 1.03 "InChI=1S/C14H23N3O/c1-2-11-7-8-12(9-15)17(11)14(18)13(16)10-5-3-4-6-10/h1,10-13H,3-9,15-16H2/t11-,12-,13-/m0/s1" +AIA InChIKey InChI 1.03 XYVMJMYCUZCIPB-AVGNSLFASA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -AIA acedrg 243 "dictionary generator" -AIA acedrg_database 11 "data source" -AIA rdkit 2017.03.2 "Chemoinformatics tool" -AIA refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AIA acedrg 326 "dictionary generator" +AIA acedrg_database 12 "data source" +AIA rdkit 2023.03.3 "Chemoinformatics tool" +AIA servalcat 0.4.120 'optimization tool' diff --git a/a/AJG.cif b/a/AJG.cif index 2c24a715b..e9f16a691 100644 --- a/a/AJG.cif +++ b/a/AJG.cif @@ -7,74 +7,102 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AJG AJG N-(6-CYANO-3H-1,3-BENZOTHIAZOL-2-YLIDENE)ETHANAMIDE NON-POLYMER 22 15 . +AJG AJG "N-(6-CYANO-3H-1,3-BENZOTHIAZOL-2-YLIDENE)ETHANAMIDE" NON-POLYMER 22 15 . data_comp_AJG loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AJG NAH N NR5 0 -46.421 -5.669 24.726 -AJG CAN C CR56 0 -45.031 -5.515 24.730 -AJG CAF C CR16 0 -44.090 -6.454 24.327 -AJG CAE C CR16 0 -42.722 -6.115 24.419 -AJG CAL C CR6 0 -42.322 -4.863 24.911 -AJG CAD C CSP 0 -40.918 -4.535 24.998 -AJG NAB N NSP 0 -39.809 -4.249 25.098 -AJG CAG C CR16 0 -43.280 -3.932 25.319 -AJG CAO C CR56 0 -44.627 -4.275 25.233 -AJG SAJ S S2 0 -46.078 -3.414 25.617 -AJG CAM C CR5 0 -47.029 -4.468 24.651 -AJG NAI N N 0 -48.117 -4.256 23.953 -AJG CAK C C 0 -49.199 -3.656 24.525 -AJG OAC O O 0 -50.106 -4.255 25.112 -AJG CAA C CH3 0 -49.226 -2.171 24.398 -AJG HAH H H 0 -46.858 -6.423 24.765 -AJG HAF H H 0 -44.359 -7.293 23.997 -AJG HAE H H 0 -42.081 -6.738 24.146 -AJG HAG H H 0 -43.025 -3.087 25.652 -AJG HAA1 H H 0 -50.124 -1.848 24.566 -AJG HAA2 H H 0 -48.954 -1.917 23.503 -AJG HAA3 H H 0 -48.617 -1.780 25.043 +AJG NAH NAH N NH1 0 0.664 0.615 0.713 +AJG CAN CAN C CR56 0 -0.711 0.479 0.872 +AJG CAF CAF C CR16 0 -1.489 1.062 1.860 +AJG CAE CAE C CR16 0 -2.851 0.809 1.856 +AJG CAL CAL C CR6 0 -3.434 -0.012 0.888 +AJG CAD CAD C CSP 0 -4.856 -0.257 0.910 +AJG NAB NAB N NSP 0 -5.983 -0.452 0.928 +AJG CAG CAG C CR16 0 -2.653 -0.593 -0.097 +AJG CAO CAO C CR56 0 -1.288 -0.339 -0.094 +AJG SAJ SAJ S S2 0 -0.051 -0.909 -1.178 +AJG CAM CAM C CR5 0 1.208 -0.049 -0.326 +AJG NAI NAI N N20 0 2.536 0.033 -0.549 +AJG CAK CAK C C 0 3.128 -0.620 -1.586 +AJG OAC OAC O O 0 2.594 -1.350 -2.442 +AJG CAA CAA C CH3 0 4.612 -0.396 -1.660 +AJG HAH HAH H H 0 1.173 1.104 1.251 +AJG HAF HAF H H 0 -1.100 1.615 2.514 +AJG HAE HAE H H 0 -3.387 1.199 2.522 +AJG HAG HAG H H 0 -3.034 -1.153 -0.763 +AJG HAA1 HAA1 H H 0 4.897 0.181 -0.935 +AJG HAA2 HAA2 H H 0 4.834 0.019 -2.507 +AJG HAA3 HAA3 H H 0 5.071 -1.248 -1.591 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AJG NAH N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]N)(H){1|H<1>,2|C<3>} +AJG CAN C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]H){1|C<3>,1|N<2>,2|H<1>} +AJG CAF C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|S<2>,2|C<3>} +AJG CAE C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<3>} +AJG CAL C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CN){1|C<3>,1|H<1>,1|S<2>} +AJG CAD C(C[6a]C[6a]2)(N) +AJG NAB N(CC[6a]) +AJG CAG C[6a](C[5,6a]C[5,6a]S[5])(C[6a]C[6a]C)(H){1|H<1>,1|N<3>,2|C<3>} +AJG CAO C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<2>,1|C<3>,1|N<2>,2|H<1>} +AJG SAJ S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N){2|C<3>,2|H<1>} +AJG CAM C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(NC){2|C<3>} +AJG NAI N(C[5]N[5]S[5])(CCO) +AJG CAK C(NC[5])(CH3)(O) +AJG OAC O(CCN) +AJG CAA C(CNO)(H)3 +AJG HAH H(N[5]C[5,6a]C[5]) +AJG HAF H(C[6a]C[5,6a]C[6a]) +AJG HAE H(C[6a]C[6a]2) +AJG HAG H(C[6a]C[5,6a]C[6a]) +AJG HAA1 H(CCHH) +AJG HAA2 H(CCHH) +AJG HAA3 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AJG NAH CAN SINGLE n 1.389 0.0123 1.389 0.0123 -AJG NAH CAM SINGLE n 1.346 0.0100 1.346 0.0100 -AJG CAN CAF DOUBLE y 1.385 0.0100 1.385 0.0100 -AJG CAN CAO SINGLE y 1.391 0.0100 1.391 0.0100 -AJG CAF CAE SINGLE y 1.406 0.0118 1.406 0.0118 -AJG CAE CAL DOUBLE y 1.399 0.0124 1.399 0.0124 -AJG CAL CAD SINGLE n 1.445 0.0100 1.445 0.0100 -AJG CAL CAG SINGLE y 1.390 0.0160 1.390 0.0160 -AJG CAD NAB TRIPLE n 1.149 0.0200 1.149 0.0200 -AJG CAG CAO DOUBLE y 1.389 0.0112 1.389 0.0112 -AJG CAO SAJ SINGLE n 1.739 0.0135 1.739 0.0135 -AJG SAJ CAM SINGLE n 1.734 0.0200 1.734 0.0200 -AJG CAM NAI DOUBLE n 1.310 0.0200 1.310 0.0200 -AJG NAI CAK SINGLE n 1.363 0.0130 1.363 0.0130 -AJG CAK OAC DOUBLE n 1.235 0.0200 1.235 0.0200 -AJG CAK CAA SINGLE n 1.490 0.0108 1.490 0.0108 -AJG NAH HAH SINGLE n 1.016 0.0100 0.872 0.0200 -AJG CAF HAF SINGLE n 1.082 0.0130 0.941 0.0171 -AJG CAE HAE SINGLE n 1.082 0.0130 0.935 0.0100 -AJG CAG HAG SINGLE n 1.082 0.0130 0.943 0.0200 -AJG CAA HAA1 SINGLE n 1.089 0.0100 0.969 0.0177 -AJG CAA HAA2 SINGLE n 1.089 0.0100 0.969 0.0177 -AJG CAA HAA3 SINGLE n 1.089 0.0100 0.969 0.0177 +AJG NAH CAN SINGLE n 1.386 0.0100 1.386 0.0100 +AJG NAH CAM SINGLE n 1.339 0.0127 1.339 0.0127 +AJG CAN CAF DOUBLE y 1.386 0.0100 1.386 0.0100 +AJG CAN CAO SINGLE y 1.392 0.0100 1.392 0.0100 +AJG CAF CAE SINGLE y 1.385 0.0100 1.385 0.0100 +AJG CAE CAL DOUBLE y 1.396 0.0108 1.396 0.0108 +AJG CAL CAD SINGLE n 1.444 0.0100 1.444 0.0100 +AJG CAL CAG SINGLE y 1.386 0.0173 1.386 0.0173 +AJG CAD NAB TRIPLE n 1.143 0.0104 1.143 0.0104 +AJG CAG CAO DOUBLE y 1.389 0.0117 1.389 0.0117 +AJG CAO SAJ SINGLE n 1.747 0.0100 1.747 0.0100 +AJG SAJ CAM SINGLE n 1.743 0.0172 1.743 0.0172 +AJG CAM NAI DOUBLE n 1.332 0.0165 1.332 0.0165 +AJG NAI CAK SINGLE n 1.351 0.0129 1.351 0.0129 +AJG CAK OAC DOUBLE n 1.244 0.0115 1.244 0.0115 +AJG CAK CAA SINGLE n 1.501 0.0100 1.501 0.0100 +AJG NAH HAH SINGLE n 1.013 0.0120 0.886 0.0200 +AJG CAF HAF SINGLE n 1.085 0.0150 0.940 0.0151 +AJG CAE HAE SINGLE n 1.085 0.0150 0.940 0.0185 +AJG CAG HAG SINGLE n 1.085 0.0150 0.950 0.0100 +AJG CAA HAA1 SINGLE n 1.092 0.0100 0.969 0.0173 +AJG CAA HAA2 SINGLE n 1.092 0.0100 0.969 0.0173 +AJG CAA HAA3 SINGLE n 1.092 0.0100 0.969 0.0173 loop_ _chem_comp_angle.comp_id @@ -83,42 +111,42 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AJG CAN NAH CAM 107.444 2.16 -AJG CAN NAH HAH 127.350 1.50 -AJG CAM NAH HAH 125.207 2.13 -AJG NAH CAN CAF 127.708 1.50 -AJG NAH CAN CAO 111.201 1.50 -AJG CAF CAN CAO 121.091 1.50 -AJG CAN CAF CAE 117.888 1.50 -AJG CAN CAF HAF 120.938 1.50 -AJG CAE CAF HAF 121.180 1.50 -AJG CAF CAE CAL 120.818 1.50 -AJG CAF CAE HAE 119.091 1.50 -AJG CAL CAE HAE 120.092 1.50 -AJG CAE CAL CAD 119.912 1.50 -AJG CAE CAL CAG 120.371 1.50 -AJG CAD CAL CAG 119.717 1.50 -AJG CAL CAD NAB 177.968 1.50 -AJG CAL CAG CAO 118.778 1.50 -AJG CAL CAG HAG 120.965 1.50 -AJG CAO CAG HAG 120.256 1.50 -AJG CAN CAO CAG 121.048 1.50 -AJG CAN CAO SAJ 107.118 2.39 -AJG CAG CAO SAJ 131.834 2.22 -AJG CAO SAJ CAM 107.118 3.00 -AJG NAH CAM SAJ 107.118 2.60 -AJG NAH CAM NAI 122.930 1.50 -AJG SAJ CAM NAI 129.951 3.00 -AJG CAM NAI CAK 120.034 3.00 -AJG NAI CAK OAC 124.707 2.42 -AJG NAI CAK CAA 114.545 1.50 -AJG OAC CAK CAA 120.749 1.50 -AJG CAK CAA HAA1 109.494 1.50 -AJG CAK CAA HAA2 109.494 1.50 -AJG CAK CAA HAA3 109.494 1.50 -AJG HAA1 CAA HAA2 109.365 1.50 -AJG HAA1 CAA HAA3 109.365 1.50 -AJG HAA2 CAA HAA3 109.365 1.50 +AJG CAN NAH CAM 113.122 1.50 +AJG CAN NAH HAH 125.310 3.00 +AJG CAM NAH HAH 121.568 3.00 +AJG NAH CAN CAF 127.070 1.50 +AJG NAH CAN CAO 111.834 1.50 +AJG CAF CAN CAO 121.096 1.50 +AJG CAN CAF CAE 117.948 1.50 +AJG CAN CAF HAF 120.870 1.50 +AJG CAE CAF HAF 121.181 1.50 +AJG CAF CAE CAL 121.143 1.50 +AJG CAF CAE HAE 118.966 1.50 +AJG CAL CAE HAE 119.891 1.50 +AJG CAE CAL CAD 120.047 1.50 +AJG CAE CAL CAG 120.284 1.50 +AJG CAD CAL CAG 119.668 1.50 +AJG CAL CAD NAB 180.000 3.00 +AJG CAL CAG CAO 118.523 1.50 +AJG CAL CAG HAG 121.258 1.50 +AJG CAO CAG HAG 120.219 1.50 +AJG CAN CAO CAG 121.006 1.50 +AJG CAN CAO SAJ 110.480 1.50 +AJG CAG CAO SAJ 128.514 3.00 +AJG CAO SAJ CAM 94.643 1.50 +AJG NAH CAM SAJ 109.921 1.58 +AJG NAH CAM NAI 122.094 1.54 +AJG SAJ CAM NAI 127.986 3.00 +AJG CAM NAI CAK 116.846 1.50 +AJG NAI CAK OAC 124.939 3.00 +AJG NAI CAK CAA 114.579 1.50 +AJG OAC CAK CAA 120.482 1.50 +AJG CAK CAA HAA1 109.458 1.50 +AJG CAK CAA HAA2 109.458 1.50 +AJG CAK CAA HAA3 109.458 1.50 +AJG HAA1 CAA HAA2 109.363 2.66 +AJG HAA1 CAA HAA3 109.363 2.66 +AJG HAA2 CAA HAA3 109.363 2.66 loop_ _chem_comp_tor.comp_id @@ -130,20 +158,19 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AJG sp2_sp2_3 CAF CAN NAH CAM 180.000 5.0 2 -AJG sp2_sp2_11 NAI CAM NAH CAN 180.000 5.0 2 -AJG sp2_sp2_13 NAH CAM NAI CAK 180.000 5.0 2 -AJG sp2_sp2_15 OAC CAK NAI CAM 180.000 5.0 2 -AJG sp2_sp3_1 NAI CAK CAA HAA1 0.000 10.0 6 -AJG const_sp2_sp2_2 CAE CAF CAN NAH 180.000 5.0 2 -AJG const_22 NAH CAN CAO CAG 180.000 10.0 2 -AJG const_sp2_sp2_5 CAL CAE CAF CAN 0.000 5.0 2 -AJG const_10 CAF CAE CAL CAD 180.000 10.0 2 -AJG other_tor_1 NAB CAD CAL CAE 90.000 10.0 1 -AJG const_14 CAO CAG CAL CAD 180.000 10.0 2 -AJG const_17 CAL CAG CAO CAN 0.000 10.0 2 -AJG sp2_sp2_5 CAN CAO SAJ CAM 0.000 5.0 2 -AJG sp2_sp2_8 NAI CAM SAJ CAO 180.000 5.0 2 +AJG sp2_sp2_1 CAF CAN NAH CAM 180.000 5.0 1 +AJG sp2_sp2_2 NAI CAM NAH CAN 180.000 5.0 1 +AJG sp2_sp2_3 NAH CAM NAI CAK 180.000 5.0 2 +AJG sp2_sp2_4 OAC CAK NAI CAM 180.000 5.0 2 +AJG sp2_sp3_1 NAI CAK CAA HAA1 0.000 20.0 6 +AJG const_0 CAE CAF CAN NAH 180.000 0.0 1 +AJG const_1 NAH CAN CAO CAG 180.000 0.0 1 +AJG const_2 CAL CAE CAF CAN 0.000 0.0 1 +AJG const_3 CAF CAE CAL CAD 180.000 0.0 1 +AJG const_4 CAO CAG CAL CAD 180.000 0.0 1 +AJG const_5 CAL CAG CAO CAN 0.000 0.0 1 +AJG sp2_sp2_5 CAN CAO SAJ CAM 0.000 5.0 1 +AJG sp2_sp2_6 NAI CAM SAJ CAO 180.000 5.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -175,25 +202,42 @@ AJG plan-4 CAK 0.020 AJG plan-4 NAI 0.020 AJG plan-4 OAC 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +AJG ring-1 NAH NO +AJG ring-1 CAN NO +AJG ring-1 CAO NO +AJG ring-1 SAJ NO +AJG ring-1 CAM NO +AJG ring-2 CAN YES +AJG ring-2 CAF YES +AJG ring-2 CAE YES +AJG ring-2 CAL YES +AJG ring-2 CAG YES +AJG ring-2 CAO YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -AJG InChI InChI 1.03 InChI=1S/C10H7N3OS/c1-6(14)12-10-13-8-3-2-7(5-11)4-9(8)15-10/h2-4H,1H3,(H,12,13,14) -AJG InChIKey InChI 1.03 JGSLDMQYARUFDJ-UHFFFAOYSA-N -AJG SMILES_CANONICAL CACTVS 3.385 CC(=O)N=C1Nc2ccc(cc2S1)C#N -AJG SMILES CACTVS 3.385 CC(=O)N=C1Nc2ccc(cc2S1)C#N -AJG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CC(=O)N=C1Nc2ccc(cc2S1)C#N -AJG SMILES "OpenEye OEToolkits" 1.7.6 CC(=O)N=C1Nc2ccc(cc2S1)C#N +AJG InChI InChI 1.03 "InChI=1S/C10H7N3OS/c1-6(14)12-10-13-8-3-2-7(5-11)4-9(8)15-10/h2-4H,1H3,(H,12,13,14)" +AJG InChIKey InChI 1.03 JGSLDMQYARUFDJ-UHFFFAOYSA-N +AJG SMILES_CANONICAL CACTVS 3.385 "CC(=O)N=C1Nc2ccc(cc2S1)C#N" +AJG SMILES CACTVS 3.385 "CC(=O)N=C1Nc2ccc(cc2S1)C#N" +AJG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)N=C1Nc2ccc(cc2S1)C#N" +AJG SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)N=C1Nc2ccc(cc2S1)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -AJG acedrg 243 "dictionary generator" -AJG acedrg_database 11 "data source" -AJG rdkit 2017.03.2 "Chemoinformatics tool" -AJG refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AJG acedrg 326 "dictionary generator" +AJG acedrg_database 12 "data source" +AJG rdkit 2023.03.3 "Chemoinformatics tool" +AJG servalcat 0.4.120 'optimization tool' diff --git a/a/AKS.cif b/a/AKS.cif index c7e21caa7..e99e85981 100644 --- a/a/AKS.cif +++ b/a/AKS.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,98 +7,140 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AKS AKS N-(hex-5-yn-1-yl)hexanamide NON-POLYMER 35 14 . -# +AKS AKS "N-(hex-5-yn-1-yl)hexanamide" NON-POLYMER 35 14 . + data_comp_AKS -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AKS C1 C CH2 0 6.019 -0.315 -0.023 -AKS C2 C CH2 0 4.735 0.471 0.031 -AKS C3 C CH2 0 3.474 -0.380 -0.053 -AKS C4 C CH2 0 2.206 0.423 -0.039 -AKS C5 C C 0 0.948 -0.422 -0.085 -AKS C6 C CH3 0 7.259 0.547 0.009 -AKS O1 O O 0 0.989 -1.645 -0.220 -AKS N1 N NH1 0 -0.216 0.233 0.027 -AKS C7 C CH2 0 -1.533 -0.392 0.002 -AKS C8 C CH2 0 -2.666 0.617 0.030 -AKS C9 C CH2 0 -4.040 -0.032 -0.001 -AKS C10 C CH2 0 -5.200 0.954 0.075 -AKS C11 C CSP 0 -6.516 0.279 0.212 -AKS C12 C CSP 0 -7.535 -0.308 0.312 -AKS H1 H H 0 6.026 -0.852 -0.845 -AKS H2 H H 0 6.043 -0.934 0.739 -AKS H3 H H 0 4.729 1.115 -0.709 -AKS H4 H H 0 4.714 0.981 0.869 -AKS H5 H H 0 3.464 -1.004 0.702 -AKS H6 H H 0 3.506 -0.909 -0.877 -AKS H7 H H 0 2.208 1.031 -0.809 -AKS H8 H H 0 2.189 0.972 0.775 -AKS H12 H H 0 8.050 -0.019 -0.019 -AKS H9 H H 0 7.268 1.075 0.826 -AKS H10 H H 0 7.261 1.143 -0.760 -AKS H11 H H 0 -0.178 1.101 0.124 -AKS H13 H H 0 -1.616 -0.990 0.775 -AKS H14 H H 0 -1.609 -0.939 -0.810 -AKS H15 H H 0 -2.578 1.216 -0.743 -AKS H16 H H 0 -2.587 1.161 0.842 -AKS H17 H H 0 -4.111 -0.656 0.751 -AKS H18 H H 0 -4.125 -0.551 -0.827 -AKS H19 H H 0 -5.210 1.507 -0.738 -AKS H20 H H 0 -5.068 1.552 0.845 -AKS H22 H H 0 -8.362 -0.767 0.421 +AKS C1 C1 C CH2 0 5.427 0.098 -0.826 +AKS C2 C2 C CH2 0 4.523 0.639 0.282 +AKS C3 C3 C CH2 0 3.156 -0.032 0.416 +AKS C4 C4 C CH2 0 2.276 0.542 1.524 +AKS C5 C5 C C 0 0.952 -0.177 1.656 +AKS C6 C6 C CH3 0 6.788 0.760 -0.957 +AKS O1 O1 O O 0 0.808 -1.075 2.498 +AKS N1 N1 N NH1 0 -0.045 0.193 0.834 +AKS C7 C7 C CH2 0 -1.393 -0.373 0.821 +AKS C8 C8 C CH2 0 -2.347 0.318 -0.161 +AKS C9 C9 C CH2 0 -3.751 -0.285 -0.228 +AKS C10 C10 C CH2 0 -4.705 0.388 -1.216 +AKS C11 C11 C CSP 0 -6.026 -0.243 -1.250 +AKS C12 C12 C CSP 0 -7.089 -0.750 -1.278 +AKS H1 H1 H H 0 4.955 0.191 -1.682 +AKS H2 H2 H H 0 5.565 -0.862 -0.671 +AKS H3 H3 H H 0 4.386 1.599 0.123 +AKS H4 H4 H H 0 5.000 0.548 1.138 +AKS H5 H5 H H 0 2.680 0.051 -0.439 +AKS H6 H6 H H 0 3.291 -0.990 0.587 +AKS H7 H7 H H 0 2.756 0.482 2.379 +AKS H8 H8 H H 0 2.107 1.492 1.341 +AKS H12 H12 H H 0 7.282 0.348 -1.691 +AKS H9 H9 H H 0 7.289 0.648 -0.127 +AKS H10 H10 H H 0 6.673 1.713 -1.139 +AKS H11 H11 H H 0 0.127 0.825 0.248 +AKS H13 H13 H H 0 -1.768 -0.311 1.723 +AKS H14 H14 H H 0 -1.331 -1.323 0.590 +AKS H15 H15 H H 0 -1.949 0.287 -1.059 +AKS H16 H16 H H 0 -2.424 1.264 0.091 +AKS H17 H17 H H 0 -4.153 -0.245 0.667 +AKS H18 H18 H H 0 -3.674 -1.234 -0.470 +AKS H19 H19 H H 0 -4.316 0.358 -2.115 +AKS H20 H20 H H 0 -4.810 1.331 -0.974 +AKS H22 H22 H H 0 -7.949 -1.161 -1.301 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AKS C1 C(CCHH)(CH3)(H)2 +AKS C2 C(CCHH)2(H)2 +AKS C3 C(CCHH)2(H)2 +AKS C4 C(CCHH)(CNO)(H)2 +AKS C5 C(CCHH)(NCH)(O) +AKS C6 C(CCHH)(H)3 +AKS O1 O(CCN) +AKS N1 N(CCHH)(CCO)(H) +AKS C7 C(CCHH)(NCH)(H)2 +AKS C8 C(CCHH)(CHHN)(H)2 +AKS C9 C(CCHH)2(H)2 +AKS C10 C(CCHH)(CC)(H)2 +AKS C11 C(CCHH)(CH) +AKS C12 C(CC)(H) +AKS H1 H(CCCH) +AKS H2 H(CCCH) +AKS H3 H(CCCH) +AKS H4 H(CCCH) +AKS H5 H(CCCH) +AKS H6 H(CCCH) +AKS H7 H(CCCH) +AKS H8 H(CCCH) +AKS H12 H(CCHH) +AKS H9 H(CCHH) +AKS H10 H(CCHH) +AKS H11 H(NCC) +AKS H13 H(CCHN) +AKS H14 H(CCHN) +AKS H15 H(CCCH) +AKS H16 H(CCCH) +AKS H17 H(CCCH) +AKS H18 H(CCCH) +AKS H19 H(CCCH) +AKS H20 H(CCCH) +AKS H22 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AKS C1 C2 SINGLE n 1.507 0.0200 1.507 0.0200 -AKS C4 C5 SINGLE n 1.514 0.0100 1.514 0.0100 -AKS C3 C4 SINGLE n 1.497 0.0200 1.497 0.0200 -AKS C2 C3 SINGLE n 1.523 0.0117 1.523 0.0117 -AKS C1 C6 SINGLE n 1.510 0.0200 1.510 0.0200 -AKS C5 O1 DOUBLE n 1.229 0.0102 1.229 0.0102 -AKS C5 N1 SINGLE n 1.337 0.0118 1.337 0.0118 -AKS N1 C7 SINGLE n 1.456 0.0109 1.456 0.0109 -AKS C7 C8 SINGLE n 1.517 0.0143 1.517 0.0143 -AKS C8 C9 SINGLE n 1.520 0.0175 1.520 0.0175 -AKS C9 C10 SINGLE n 1.524 0.0200 1.524 0.0200 -AKS C10 C11 SINGLE n 1.485 0.0200 1.485 0.0200 -AKS C11 C12 TRIPLE n 1.180 0.0167 1.180 0.0167 -AKS C1 H1 SINGLE n 1.089 0.0100 0.982 0.0155 -AKS C1 H2 SINGLE n 1.089 0.0100 0.982 0.0155 -AKS C2 H3 SINGLE n 1.089 0.0100 0.981 0.0163 -AKS C2 H4 SINGLE n 1.089 0.0100 0.981 0.0163 -AKS C3 H5 SINGLE n 1.089 0.0100 0.980 0.0160 -AKS C3 H6 SINGLE n 1.089 0.0100 0.980 0.0160 -AKS C4 H7 SINGLE n 1.089 0.0100 0.981 0.0185 -AKS C4 H8 SINGLE n 1.089 0.0100 0.981 0.0185 -AKS C6 H12 SINGLE n 1.089 0.0100 0.973 0.0157 -AKS C6 H9 SINGLE n 1.089 0.0100 0.973 0.0157 -AKS C6 H10 SINGLE n 1.089 0.0100 0.973 0.0157 -AKS N1 H11 SINGLE n 1.016 0.0100 0.872 0.0200 -AKS C7 H13 SINGLE n 1.089 0.0100 0.981 0.0152 -AKS C7 H14 SINGLE n 1.089 0.0100 0.981 0.0152 -AKS C8 H15 SINGLE n 1.089 0.0100 0.981 0.0160 -AKS C8 H16 SINGLE n 1.089 0.0100 0.981 0.0160 -AKS C9 H17 SINGLE n 1.089 0.0100 0.980 0.0146 -AKS C9 H18 SINGLE n 1.089 0.0100 0.980 0.0146 -AKS C10 H19 SINGLE n 1.089 0.0100 0.983 0.0183 -AKS C10 H20 SINGLE n 1.089 0.0100 0.983 0.0183 -AKS C12 H22 SINGLE n 1.048 0.0100 0.950 0.0200 +AKS C1 C2 SINGLE n 1.520 0.0170 1.520 0.0170 +AKS C4 C5 SINGLE n 1.510 0.0100 1.510 0.0100 +AKS C3 C4 SINGLE n 1.517 0.0200 1.517 0.0200 +AKS C2 C3 SINGLE n 1.525 0.0102 1.525 0.0102 +AKS C1 C6 SINGLE n 1.513 0.0200 1.513 0.0200 +AKS C5 O1 DOUBLE n 1.234 0.0183 1.234 0.0183 +AKS C5 N1 SINGLE n 1.338 0.0100 1.338 0.0100 +AKS N1 C7 SINGLE n 1.456 0.0106 1.456 0.0106 +AKS C7 C8 SINGLE n 1.521 0.0200 1.521 0.0200 +AKS C8 C9 SINGLE n 1.519 0.0183 1.519 0.0183 +AKS C9 C10 SINGLE n 1.523 0.0200 1.523 0.0200 +AKS C10 C11 SINGLE n 1.465 0.0110 1.465 0.0110 +AKS C11 C12 TRIPLE n 1.178 0.0132 1.178 0.0132 +AKS C1 H1 SINGLE n 1.092 0.0100 0.981 0.0155 +AKS C1 H2 SINGLE n 1.092 0.0100 0.981 0.0155 +AKS C2 H3 SINGLE n 1.092 0.0100 0.982 0.0163 +AKS C2 H4 SINGLE n 1.092 0.0100 0.982 0.0163 +AKS C3 H5 SINGLE n 1.092 0.0100 0.982 0.0161 +AKS C3 H6 SINGLE n 1.092 0.0100 0.982 0.0161 +AKS C4 H7 SINGLE n 1.092 0.0100 0.981 0.0172 +AKS C4 H8 SINGLE n 1.092 0.0100 0.981 0.0172 +AKS C6 H12 SINGLE n 1.092 0.0100 0.976 0.0140 +AKS C6 H9 SINGLE n 1.092 0.0100 0.976 0.0140 +AKS C6 H10 SINGLE n 1.092 0.0100 0.976 0.0140 +AKS N1 H11 SINGLE n 1.013 0.0120 0.874 0.0200 +AKS C7 H13 SINGLE n 1.092 0.0100 0.979 0.0175 +AKS C7 H14 SINGLE n 1.092 0.0100 0.979 0.0175 +AKS C8 H15 SINGLE n 1.092 0.0100 0.982 0.0161 +AKS C8 H16 SINGLE n 1.092 0.0100 0.982 0.0161 +AKS C9 H17 SINGLE n 1.092 0.0100 0.982 0.0149 +AKS C9 H18 SINGLE n 1.092 0.0100 0.982 0.0149 +AKS C10 H19 SINGLE n 1.092 0.0100 0.979 0.0200 +AKS C10 H20 SINGLE n 1.092 0.0100 0.979 0.0200 +AKS C12 H22 SINGLE n 1.044 0.0220 0.953 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -107,68 +148,69 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AKS C2 C1 C6 113.719 3.00 -AKS C2 C1 H1 108.758 1.50 -AKS C2 C1 H2 108.758 1.50 -AKS C6 C1 H1 108.918 1.50 -AKS C6 C1 H2 108.918 1.50 -AKS H1 C1 H2 107.763 1.50 -AKS C1 C2 C3 114.362 3.00 -AKS C1 C2 H3 108.653 1.50 -AKS C1 C2 H4 108.653 1.50 -AKS C3 C2 H3 108.698 1.50 -AKS C3 C2 H4 108.698 1.50 -AKS H3 C2 H4 107.646 1.50 -AKS C4 C3 C2 113.472 1.51 -AKS C4 C3 H5 108.795 1.50 -AKS C4 C3 H6 108.795 1.50 -AKS C2 C3 H5 108.698 1.50 -AKS C2 C3 H6 108.698 1.50 -AKS H5 C3 H6 107.646 1.50 -AKS C5 C4 C3 112.836 1.50 -AKS C5 C4 H7 108.930 1.50 -AKS C5 C4 H8 108.930 1.50 -AKS C3 C4 H7 108.897 1.50 -AKS C3 C4 H8 108.897 1.50 -AKS H7 C4 H8 107.846 1.50 -AKS C4 C5 O1 121.774 1.50 -AKS C4 C5 N1 116.579 1.50 -AKS O1 C5 N1 121.647 1.50 -AKS C1 C6 H12 109.554 1.50 -AKS C1 C6 H9 109.554 1.50 -AKS C1 C6 H10 109.554 1.50 -AKS H12 C6 H9 109.380 1.50 -AKS H12 C6 H10 109.380 1.50 -AKS H9 C6 H10 109.380 1.50 -AKS C5 N1 C7 124.480 2.27 -AKS C5 N1 H11 117.279 2.10 -AKS C7 N1 H11 118.241 1.90 -AKS N1 C7 C8 112.624 1.50 -AKS N1 C7 H13 108.979 1.50 -AKS N1 C7 H14 108.979 1.50 -AKS C8 C7 H13 109.197 1.51 -AKS C8 C7 H14 109.197 1.51 -AKS H13 C7 H14 107.877 1.50 -AKS C7 C8 C9 113.159 3.00 -AKS C7 C8 H15 108.956 1.50 -AKS C7 C8 H16 108.956 1.50 -AKS C9 C8 H15 109.041 1.50 -AKS C9 C8 H16 109.041 1.50 -AKS H15 C8 H16 107.927 1.57 -AKS C8 C9 C10 114.371 2.50 -AKS C8 C9 H17 108.806 1.50 -AKS C8 C9 H18 108.806 1.50 -AKS C10 C9 H17 108.651 1.50 -AKS C10 C9 H18 108.651 1.50 -AKS H17 C9 H18 107.646 1.50 -AKS C9 C10 C11 112.608 2.15 -AKS C9 C10 H19 109.246 1.50 -AKS C9 C10 H20 109.246 1.50 -AKS C11 C10 H19 108.843 1.50 -AKS C11 C10 H20 108.843 1.50 -AKS H19 C10 H20 107.879 1.85 -AKS C10 C11 C12 177.570 1.50 -AKS C11 C12 H22 179.884 1.50 +AKS C2 C1 C6 114.014 3.00 +AKS C2 C1 H1 108.682 2.59 +AKS C2 C1 H2 108.682 2.59 +AKS C6 C1 H1 108.861 1.94 +AKS C6 C1 H2 108.861 1.94 +AKS H1 C1 H2 107.740 2.11 +AKS C1 C2 C3 114.717 3.00 +AKS C1 C2 H3 108.530 2.67 +AKS C1 C2 H4 108.530 2.67 +AKS C3 C2 H3 108.648 1.50 +AKS C3 C2 H4 108.648 1.50 +AKS H3 C2 H4 107.566 1.82 +AKS C4 C3 C2 113.359 1.65 +AKS C4 C3 H5 108.843 1.50 +AKS C4 C3 H6 108.843 1.50 +AKS C2 C3 H5 108.648 1.50 +AKS C2 C3 H6 108.648 1.50 +AKS H5 C3 H6 107.566 1.82 +AKS C5 C4 C3 112.779 1.69 +AKS C5 C4 H7 108.933 1.50 +AKS C5 C4 H8 108.933 1.50 +AKS C3 C4 H7 108.951 1.50 +AKS C3 C4 H8 108.951 1.50 +AKS H7 C4 H8 107.827 1.56 +AKS C4 C5 O1 121.605 1.50 +AKS C4 C5 N1 116.724 2.00 +AKS O1 C5 N1 121.672 1.50 +AKS C1 C6 H12 109.544 1.50 +AKS C1 C6 H9 109.544 1.50 +AKS C1 C6 H10 109.544 1.50 +AKS H12 C6 H9 109.381 1.50 +AKS H12 C6 H10 109.381 1.50 +AKS H9 C6 H10 109.381 1.50 +AKS C5 N1 C7 124.354 3.00 +AKS C5 N1 H11 117.506 3.00 +AKS C7 N1 H11 118.140 3.00 +AKS N1 C7 C8 112.594 1.78 +AKS N1 C7 H13 108.989 1.50 +AKS N1 C7 H14 108.989 1.50 +AKS C8 C7 H13 109.172 2.35 +AKS C8 C7 H14 109.172 2.35 +AKS H13 C7 H14 107.932 1.94 +AKS C7 C8 C9 113.186 3.00 +AKS C7 C8 H15 108.991 1.50 +AKS C7 C8 H16 108.991 1.50 +AKS C9 C8 H15 108.993 1.92 +AKS C9 C8 H16 108.993 1.92 +AKS H15 C8 H16 107.958 2.23 +AKS C8 C9 C10 114.013 3.00 +AKS C8 C9 H17 108.819 1.50 +AKS C8 C9 H18 108.819 1.50 +AKS C10 C9 H17 108.822 1.50 +AKS C10 C9 H18 108.822 1.50 +AKS H17 C9 H18 107.566 1.82 +AKS C9 C10 C11 113.216 3.00 +AKS C9 C10 H19 109.283 1.50 +AKS C9 C10 H20 109.283 1.50 +AKS C11 C10 H19 108.996 1.50 +AKS C11 C10 H20 108.996 1.50 +AKS H19 C10 H20 107.484 3.00 +AKS C10 C11 C12 180.000 3.00 +AKS C11 C12 H22 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -179,50 +221,51 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AKS sp3_sp3_1 C6 C1 C2 C3 180.000 10.0 3 -AKS sp3_sp3_28 C2 C1 C6 H12 180.000 10.0 3 -AKS sp3_sp3_55 C11 C10 C9 C8 180.000 10.0 3 -AKS sp3_sp3_64 C12 C11 C10 C9 180.000 10.0 3 -AKS other_tor_1 C10 C11 C12 H22 180.000 10.0 1 -AKS sp3_sp3_19 C1 C2 C3 C4 180.000 10.0 3 -AKS sp3_sp3_10 C2 C3 C4 C5 180.000 10.0 3 -AKS sp2_sp3_2 O1 C5 C4 C3 120.000 10.0 6 -AKS sp2_sp2_1 C4 C5 N1 C7 180.000 5.0 2 -AKS sp2_sp3_8 C5 N1 C7 C8 120.000 10.0 6 -AKS sp3_sp3_37 N1 C7 C8 C9 180.000 10.0 3 -AKS sp3_sp3_46 C7 C8 C9 C10 180.000 10.0 3 +AKS sp3_sp3_1 C6 C1 C2 C3 180.000 10.0 3 +AKS sp3_sp3_2 C2 C1 C6 H12 180.000 10.0 3 +AKS sp3_sp3_3 C11 C10 C9 C8 180.000 10.0 3 +AKS sp3_sp3_4 C1 C2 C3 C4 180.000 10.0 3 +AKS sp3_sp3_5 C2 C3 C4 C5 180.000 10.0 3 +AKS sp2_sp3_1 O1 C5 C4 C3 120.000 20.0 6 +AKS sp2_sp2_1 C4 C5 N1 C7 180.000 5.0 2 +AKS sp2_sp3_2 C5 N1 C7 C8 120.000 20.0 6 +AKS sp3_sp3_6 N1 C7 C8 C9 180.000 10.0 3 +AKS sp3_sp3_7 C7 C8 C9 C10 180.000 10.0 3 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -AKS plan-1 C4 0.020 -AKS plan-1 C5 0.020 -AKS plan-1 N1 0.020 -AKS plan-1 O1 0.020 -AKS plan-2 C5 0.020 -AKS plan-2 C7 0.020 -AKS plan-2 H11 0.020 -AKS plan-2 N1 0.020 +AKS plan-1 C4 0.020 +AKS plan-1 C5 0.020 +AKS plan-1 N1 0.020 +AKS plan-1 O1 0.020 +AKS plan-2 C5 0.020 +AKS plan-2 C7 0.020 +AKS plan-2 H11 0.020 +AKS plan-2 N1 0.020 + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -AKS SMILES ACDLabs 12.01 C(CCCC(=O)NCCCCC#C)C -AKS InChI InChI 1.03 InChI=1S/C12H21NO/c1-3-5-7-9-11-13-12(14)10-8-6-4-2/h1H,4-11H2,2H3,(H,13,14) -AKS InChIKey InChI 1.03 CJZDJNGNVAVPMZ-UHFFFAOYSA-N -AKS SMILES_CANONICAL CACTVS 3.385 CCCCCC(=O)NCCCCC#C -AKS SMILES CACTVS 3.385 CCCCCC(=O)NCCCCC#C -AKS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CCCCCC(=O)NCCCCC#C -AKS SMILES "OpenEye OEToolkits" 2.0.6 CCCCCC(=O)NCCCCC#C +AKS SMILES ACDLabs 12.01 "C(CCCC(=O)NCCCCC#C)C" +AKS InChI InChI 1.03 "InChI=1S/C12H21NO/c1-3-5-7-9-11-13-12(14)10-8-6-4-2/h1H,4-11H2,2H3,(H,13,14)" +AKS InChIKey InChI 1.03 CJZDJNGNVAVPMZ-UHFFFAOYSA-N +AKS SMILES_CANONICAL CACTVS 3.385 "CCCCCC(=O)NCCCCC#C" +AKS SMILES CACTVS 3.385 "CCCCCC(=O)NCCCCC#C" +AKS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCC(=O)NCCCCC#C" +AKS SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCC(=O)NCCCCC#C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -AKS acedrg 243 "dictionary generator" -AKS acedrg_database 11 "data source" -AKS rdkit 2017.03.2 "Chemoinformatics tool" -AKS refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AKS acedrg 326 "dictionary generator" +AKS acedrg_database 12 "data source" +AKS rdkit 2023.03.3 "Chemoinformatics tool" +AKS servalcat 0.4.120 'optimization tool' diff --git a/a/AOB.cif b/a/AOB.cif index a2468400d..bed77e95c 100644 --- a/a/AOB.cif +++ b/a/AOB.cif @@ -7,95 +7,133 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AOB AOB (E)-2-amino-4-oxo-6-styryl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile NON-POLYMER 32 21 . +AOB AOB "(E)-2-amino-4-oxo-6-styryl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" NON-POLYMER 32 21 . data_comp_AOB loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AOB NAA N NSP 0 23.031 15.947 25.823 -AOB CAD C CSP 0 23.333 15.033 25.195 -AOB CAR C CR5 0 23.667 13.898 24.403 -AOB CAU C CR56 0 24.880 13.145 24.478 -AOB CAS C CR6 0 26.070 13.219 25.261 -AOB OAC O O 0 26.315 14.058 26.143 -AOB NAM N NR6 0 27.010 12.228 24.962 -AOB CAO C CR6 0 26.815 11.261 23.999 -AOB NAB N NH2 0 27.806 10.376 23.823 -AOB NAL N NRD6 0 25.708 11.173 23.253 -AOB CAT C CR56 0 24.762 12.117 23.507 -AOB NAN N NR5 0 23.552 12.237 22.882 -AOB CAQ C CR5 0 22.866 13.311 23.407 -AOB CAF C C1 0 21.556 13.720 22.973 -AOB CAE C C1 0 20.629 12.899 22.496 -AOB CAP C CR6 0 19.304 13.266 22.007 -AOB CAJ C CR16 0 18.901 12.951 20.707 -AOB CAH C CR16 0 17.641 13.301 20.245 -AOB CAG C CR16 0 16.760 13.972 21.071 -AOB CAI C CR16 0 17.137 14.294 22.359 -AOB CAK C CR16 0 18.397 13.945 22.825 -AOB HAM H H 0 27.778 12.226 25.424 -AOB HAB1 H H 0 28.030 10.126 23.013 -AOB HAB2 H H 0 28.228 10.050 24.519 -AOB HAN H H 0 23.250 11.716 22.243 -AOB HAF H H 0 21.360 14.631 23.037 -AOB HAE H H 0 20.841 11.987 22.468 -AOB HAJ H H 0 19.495 12.494 20.137 -AOB HAH H H 0 17.385 13.081 19.364 -AOB HAG H H 0 15.903 14.210 20.755 -AOB HAI H H 0 16.537 14.752 22.925 -AOB HAK H H 0 18.645 14.169 23.705 +AOB NAA NAA N NSP 0 -0.843 1.824 -3.758 +AOB CAD CAD C CSP 0 -1.104 1.241 -2.810 +AOB CAR CAR C CR5 0 -1.431 0.511 -1.624 +AOB CAU CAU C CR56 0 -2.727 0.049 -1.291 +AOB CAS CAS C CR6 0 -4.005 0.120 -1.908 +AOB OAC OAC O O 0 -4.272 0.665 -2.991 +AOB NAM NAM N NH1 0 -4.999 -0.495 -1.184 +AOB CAO CAO C CR6 0 -4.811 -1.124 0.019 +AOB NAB NAB N NH2 0 -5.890 -1.679 0.601 +AOB NAL NAL N N20 0 -3.623 -1.204 0.618 +AOB CAT CAT C CR56 0 -2.610 -0.617 -0.050 +AOB NAN NAN N NH1 0 -1.302 -0.560 0.350 +AOB CAQ CAQ C CR5 0 -0.555 0.124 -0.593 +AOB CAF CAF C C1 0 0.863 0.392 -0.532 +AOB CAE CAE C C1 0 1.699 0.022 0.455 +AOB CAP CAP C CR6 0 3.143 0.270 0.562 +AOB CAJ CAJ C CR16 0 3.922 0.957 -0.375 +AOB CAH CAH C CR16 0 5.282 1.142 -0.185 +AOB CAG CAG C CR16 0 5.898 0.648 0.938 +AOB CAI CAI C CR16 0 5.160 -0.031 1.876 +AOB CAK CAK C CR16 0 3.800 -0.219 1.693 +AOB HAM HAM H H 0 -5.794 -0.473 -1.529 +AOB HAB1 HAB1 H H 0 -5.803 -2.089 1.373 +AOB HAB2 HAB2 H H 0 -6.682 -1.637 0.223 +AOB HAN HAN H H 0 -0.966 -0.898 1.085 +AOB HAF HAF H H 0 1.209 0.871 -1.260 +AOB HAE HAE H H 0 1.313 -0.458 1.169 +AOB HAJ HAJ H H 0 3.517 1.303 -1.152 +AOB HAH HAH H H 0 5.786 1.608 -0.831 +AOB HAG HAG H H 0 6.824 0.775 1.065 +AOB HAI HAI H H 0 5.580 -0.372 2.649 +AOB HAK HAK H H 0 3.308 -0.687 2.345 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AOB NAA N(CC[5a]) +AOB CAD C(C[5a]C[5a,6a]C[5a])(N) +AOB CAR C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CN){1|H<1>,1|N<2>,1|N<3>,1|O<1>} +AOB CAU C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]O){2|C<3>,2|H<1>} +AOB CAS C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a]H)(O){1|C<2>,1|C<3>,1|N<2>,2|N<3>} +AOB OAC O(C[6a]C[5a,6a]N[6a]) +AOB NAM N[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]N)(H){2|C<3>} +AOB CAO C[6a](N[6a]C[5a,6a])(N[6a]C[6a]H)(NHH){1|C<3>,1|N<3>,1|O<1>} +AOB NAB N(C[6a]N[6a]2)(H)2 +AOB NAL N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){2|H<1>,3|C<3>} +AOB CAT C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<2>,1|C<3>,1|O<1>,2|N<3>} +AOB NAN N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H){1|C<2>,2|C<3>} +AOB CAQ C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCH){1|C<3>,1|N<2>} +AOB CAF C(C[5a]C[5a]N[5a])(CC[6a]H)(H) +AOB CAE C(C[6a]C[6a]2)(CC[5a]H)(H) +AOB CAP C[6a](C[6a]C[6a]H)2(CCH){1|C<3>,2|H<1>} +AOB CAJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +AOB CAH C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +AOB CAG C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +AOB CAI C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +AOB CAK C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +AOB HAM H(N[6a]C[6a]2) +AOB HAB1 H(NC[6a]H) +AOB HAB2 H(NC[6a]H) +AOB HAN H(N[5a]C[5a,6a]C[5a]) +AOB HAF H(CC[5a]C) +AOB HAE H(CC[6a]C) +AOB HAJ H(C[6a]C[6a]2) +AOB HAH H(C[6a]C[6a]2) +AOB HAG H(C[6a]C[6a]2) +AOB HAI H(C[6a]C[6a]2) +AOB HAK H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AOB NAA CAD TRIPLE n 1.149 0.0200 1.149 0.0200 -AOB CAD CAR SINGLE n 1.424 0.0100 1.424 0.0100 -AOB CAR CAU SINGLE y 1.433 0.0100 1.433 0.0100 -AOB CAR CAQ DOUBLE y 1.408 0.0200 1.408 0.0200 -AOB CAU CAS SINGLE y 1.422 0.0154 1.422 0.0154 -AOB CAU CAT DOUBLE y 1.417 0.0153 1.417 0.0153 -AOB CAS OAC DOUBLE n 1.242 0.0112 1.242 0.0112 -AOB CAS NAM SINGLE y 1.395 0.0119 1.395 0.0119 -AOB NAM CAO SINGLE y 1.374 0.0100 1.374 0.0100 -AOB CAO NAB SINGLE n 1.340 0.0101 1.340 0.0101 -AOB CAO NAL DOUBLE y 1.332 0.0108 1.332 0.0108 -AOB NAL CAT SINGLE y 1.355 0.0100 1.355 0.0100 -AOB CAT NAN SINGLE y 1.365 0.0100 1.365 0.0100 -AOB NAN CAQ SINGLE y 1.375 0.0103 1.375 0.0103 -AOB CAQ CAF SINGLE n 1.437 0.0200 1.437 0.0200 -AOB CAF CAE DOUBLE n 1.326 0.0118 1.326 0.0118 -AOB CAE CAP SINGLE n 1.459 0.0100 1.459 0.0100 -AOB CAP CAJ DOUBLE y 1.394 0.0100 1.394 0.0100 -AOB CAP CAK SINGLE y 1.394 0.0100 1.394 0.0100 -AOB CAJ CAH SINGLE y 1.384 0.0100 1.384 0.0100 -AOB CAH CAG DOUBLE y 1.376 0.0124 1.376 0.0124 -AOB CAG CAI SINGLE y 1.376 0.0124 1.376 0.0124 -AOB CAI CAK DOUBLE y 1.384 0.0100 1.384 0.0100 -AOB NAM HAM SINGLE n 1.016 0.0100 0.895 0.0200 -AOB NAB HAB1 SINGLE n 1.016 0.0100 0.877 0.0200 -AOB NAB HAB2 SINGLE n 1.016 0.0100 0.877 0.0200 -AOB NAN HAN SINGLE n 1.016 0.0100 0.878 0.0200 -AOB CAF HAF SINGLE n 1.082 0.0130 0.935 0.0100 -AOB CAE HAE SINGLE n 1.082 0.0130 0.937 0.0156 -AOB CAJ HAJ SINGLE n 1.082 0.0130 0.941 0.0168 -AOB CAH HAH SINGLE n 1.082 0.0130 0.943 0.0180 -AOB CAG HAG SINGLE n 1.082 0.0130 0.944 0.0161 -AOB CAI HAI SINGLE n 1.082 0.0130 0.943 0.0180 -AOB CAK HAK SINGLE n 1.082 0.0130 0.941 0.0168 +AOB NAA CAD TRIPLE n 1.143 0.0100 1.143 0.0100 +AOB CAD CAR SINGLE n 1.430 0.0100 1.430 0.0100 +AOB CAR CAU SINGLE y 1.425 0.0200 1.425 0.0200 +AOB CAR CAQ DOUBLE y 1.400 0.0200 1.400 0.0200 +AOB CAU CAS SINGLE y 1.422 0.0100 1.422 0.0100 +AOB CAU CAT DOUBLE y 1.419 0.0163 1.419 0.0163 +AOB CAS OAC DOUBLE n 1.241 0.0103 1.241 0.0103 +AOB CAS NAM SINGLE y 1.382 0.0200 1.382 0.0200 +AOB NAM CAO SINGLE y 1.368 0.0126 1.368 0.0126 +AOB CAO NAB SINGLE n 1.341 0.0143 1.341 0.0143 +AOB CAO NAL DOUBLE y 1.330 0.0116 1.330 0.0116 +AOB NAL CAT SINGLE y 1.347 0.0100 1.347 0.0100 +AOB CAT NAN SINGLE y 1.368 0.0100 1.368 0.0100 +AOB NAN CAQ SINGLE y 1.376 0.0120 1.376 0.0120 +AOB CAQ CAF SINGLE n 1.427 0.0200 1.427 0.0200 +AOB CAF CAE DOUBLE n 1.329 0.0169 1.329 0.0169 +AOB CAE CAP SINGLE n 1.461 0.0100 1.461 0.0100 +AOB CAP CAJ DOUBLE y 1.394 0.0103 1.394 0.0103 +AOB CAP CAK SINGLE y 1.394 0.0103 1.394 0.0103 +AOB CAJ CAH SINGLE y 1.385 0.0100 1.385 0.0100 +AOB CAH CAG DOUBLE y 1.376 0.0151 1.376 0.0151 +AOB CAG CAI SINGLE y 1.376 0.0151 1.376 0.0151 +AOB CAI CAK DOUBLE y 1.385 0.0100 1.385 0.0100 +AOB NAM HAM SINGLE n 1.013 0.0120 0.867 0.0100 +AOB NAB HAB1 SINGLE n 1.013 0.0120 0.877 0.0200 +AOB NAB HAB2 SINGLE n 1.013 0.0120 0.877 0.0200 +AOB NAN HAN SINGLE n 1.013 0.0120 0.877 0.0200 +AOB CAF HAF SINGLE n 1.085 0.0150 0.939 0.0110 +AOB CAE HAE SINGLE n 1.085 0.0150 0.943 0.0200 +AOB CAJ HAJ SINGLE n 1.085 0.0150 0.942 0.0169 +AOB CAH HAH SINGLE n 1.085 0.0150 0.943 0.0175 +AOB CAG HAG SINGLE n 1.085 0.0150 0.944 0.0170 +AOB CAI HAI SINGLE n 1.085 0.0150 0.943 0.0175 +AOB CAK HAK SINGLE n 1.085 0.0150 0.942 0.0169 loop_ _chem_comp_angle.comp_id @@ -104,59 +142,59 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AOB NAA CAD CAR 178.257 1.50 -AOB CAD CAR CAU 125.809 1.50 -AOB CAD CAR CAQ 125.750 2.00 -AOB CAU CAR CAQ 108.441 1.50 -AOB CAR CAU CAS 133.883 2.09 -AOB CAR CAU CAT 107.001 1.50 -AOB CAS CAU CAT 119.116 1.50 -AOB CAU CAS OAC 125.921 1.50 -AOB CAU CAS NAM 114.445 1.50 -AOB OAC CAS NAM 119.634 1.50 -AOB CAS NAM CAO 123.892 1.50 -AOB CAS NAM HAM 117.769 1.86 -AOB CAO NAM HAM 118.339 2.71 -AOB NAM CAO NAB 116.626 1.50 -AOB NAM CAO NAL 123.503 1.50 -AOB NAB CAO NAL 119.871 1.50 -AOB CAO NAB HAB1 119.868 1.50 -AOB CAO NAB HAB2 119.868 1.50 -AOB HAB1 NAB HAB2 120.263 1.96 -AOB CAO NAL CAT 114.066 1.50 -AOB CAU CAT NAL 124.978 1.50 -AOB CAU CAT NAN 108.745 1.50 -AOB NAL CAT NAN 126.278 1.65 -AOB CAT NAN CAQ 108.306 1.55 -AOB CAT NAN HAN 126.449 2.07 -AOB CAQ NAN HAN 125.245 2.15 -AOB CAR CAQ NAN 107.508 1.50 -AOB CAR CAQ CAF 128.407 3.00 -AOB NAN CAQ CAF 124.085 3.00 -AOB CAQ CAF CAE 124.487 1.50 -AOB CAQ CAF HAF 116.681 2.03 -AOB CAE CAF HAF 118.833 1.50 -AOB CAF CAE CAP 126.921 1.50 -AOB CAF CAE HAE 116.903 1.50 -AOB CAP CAE HAE 116.176 1.50 -AOB CAE CAP CAJ 121.141 2.17 -AOB CAE CAP CAK 121.141 2.17 -AOB CAJ CAP CAK 117.718 1.50 -AOB CAP CAJ CAH 120.956 1.50 -AOB CAP CAJ HAJ 119.405 1.50 -AOB CAH CAJ HAJ 119.638 1.50 -AOB CAJ CAH CAG 120.217 1.50 -AOB CAJ CAH HAH 119.846 1.50 -AOB CAG CAH HAH 119.937 1.50 -AOB CAH CAG CAI 119.935 1.50 -AOB CAH CAG HAG 120.033 1.50 -AOB CAI CAG HAG 120.033 1.50 -AOB CAG CAI CAK 120.217 1.50 -AOB CAG CAI HAI 119.937 1.50 -AOB CAK CAI HAI 119.846 1.50 -AOB CAP CAK CAI 120.956 1.50 -AOB CAP CAK HAK 119.405 1.50 -AOB CAI CAK HAK 119.638 1.50 +AOB NAA CAD CAR 180.000 3.00 +AOB CAD CAR CAU 125.329 2.00 +AOB CAD CAR CAQ 126.481 3.00 +AOB CAU CAR CAQ 108.190 1.50 +AOB CAR CAU CAS 133.900 3.00 +AOB CAR CAU CAT 107.345 1.51 +AOB CAS CAU CAT 118.755 1.50 +AOB CAU CAS OAC 126.005 2.09 +AOB CAU CAS NAM 114.215 1.50 +AOB OAC CAS NAM 119.779 1.50 +AOB CAS NAM CAO 125.232 1.50 +AOB CAS NAM HAM 116.696 3.00 +AOB CAO NAM HAM 118.072 2.97 +AOB NAM CAO NAB 116.846 1.50 +AOB NAM CAO NAL 123.160 1.50 +AOB NAB CAO NAL 119.994 1.50 +AOB CAO NAB HAB1 119.712 3.00 +AOB CAO NAB HAB2 119.712 3.00 +AOB HAB1 NAB HAB2 120.576 3.00 +AOB CAO NAL CAT 113.870 1.50 +AOB CAU CAT NAL 124.767 1.50 +AOB CAU CAT NAN 108.588 1.50 +AOB NAL CAT NAN 126.645 2.85 +AOB CAT NAN CAQ 108.627 1.50 +AOB CAT NAN HAN 128.449 3.00 +AOB CAQ NAN HAN 122.924 3.00 +AOB CAR CAQ NAN 107.249 1.74 +AOB CAR CAQ CAF 129.544 3.00 +AOB NAN CAQ CAF 123.207 3.00 +AOB CAQ CAF CAE 124.568 1.62 +AOB CAQ CAF HAF 116.669 2.95 +AOB CAE CAF HAF 118.763 1.50 +AOB CAF CAE CAP 126.491 1.50 +AOB CAF CAE HAE 117.175 1.50 +AOB CAP CAE HAE 116.334 1.50 +AOB CAE CAP CAJ 121.141 3.00 +AOB CAE CAP CAK 121.141 3.00 +AOB CAJ CAP CAK 117.719 1.50 +AOB CAP CAJ CAH 120.945 1.50 +AOB CAP CAJ HAJ 119.401 1.50 +AOB CAH CAJ HAJ 119.654 1.50 +AOB CAJ CAH CAG 120.233 1.50 +AOB CAJ CAH HAH 119.828 1.50 +AOB CAG CAH HAH 119.939 1.50 +AOB CAH CAG CAI 119.925 1.50 +AOB CAH CAG HAG 120.037 1.50 +AOB CAI CAG HAG 120.037 1.50 +AOB CAG CAI CAK 120.233 1.50 +AOB CAG CAI HAI 119.939 1.50 +AOB CAK CAI HAI 119.828 1.50 +AOB CAP CAK CAI 120.945 1.50 +AOB CAP CAK HAK 119.401 1.50 +AOB CAI CAK HAK 119.654 1.50 loop_ _chem_comp_tor.comp_id @@ -168,72 +206,100 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AOB const_45 CAU CAT NAN CAQ 0.000 10.0 2 -AOB const_51 CAF CAQ NAN CAT 180.000 10.0 2 -AOB sp2_sp2_5 CAE CAF CAQ CAR 180.000 5.0 2 -AOB sp2_sp2_9 CAP CAE CAF CAQ 180.000 5.0 2 -AOB sp2_sp2_13 CAF CAE CAP CAJ 180.000 5.0 2 -AOB const_sp2_sp2_2 CAH CAJ CAP CAE 180.000 5.0 2 -AOB const_58 CAI CAK CAP CAE 180.000 10.0 2 -AOB const_sp2_sp2_5 CAG CAH CAJ CAP 0.000 5.0 2 -AOB const_sp2_sp2_9 CAI CAG CAH CAJ 0.000 5.0 2 -AOB const_13 CAH CAG CAI CAK 0.000 10.0 2 -AOB const_17 CAG CAI CAK CAP 0.000 10.0 2 -AOB other_tor_1 NAA CAD CAR CAU 90.000 10.0 1 -AOB const_56 CAF CAQ CAR CAD 0.000 10.0 2 -AOB const_40 CAD CAR CAU CAS 0.000 10.0 2 -AOB const_42 NAL CAT CAU CAR 180.000 10.0 2 -AOB const_24 OAC CAS CAU CAR 0.000 10.0 2 -AOB const_27 OAC CAS NAM CAO 180.000 10.0 2 -AOB const_31 NAB CAO NAM CAS 180.000 10.0 2 -AOB sp2_sp2_1 NAM CAO NAB HAB1 180.000 5.0 2 -AOB const_34 NAB CAO NAL CAT 180.000 10.0 2 -AOB const_35 CAU CAT NAL CAO 0.000 10.0 2 +AOB const_0 CAU CAT NAN CAQ 0.000 0.0 1 +AOB const_1 CAF CAQ NAN CAT 180.000 0.0 1 +AOB sp2_sp2_1 CAE CAF CAQ CAR 180.000 5.0 2 +AOB sp2_sp2_2 CAP CAE CAF CAQ 180.000 5.0 2 +AOB sp2_sp2_3 CAF CAE CAP CAJ 180.000 5.0 2 +AOB const_2 CAH CAJ CAP CAE 180.000 0.0 1 +AOB const_3 CAI CAK CAP CAE 180.000 0.0 1 +AOB const_4 CAG CAH CAJ CAP 0.000 0.0 1 +AOB const_5 CAI CAG CAH CAJ 0.000 0.0 1 +AOB const_6 CAH CAG CAI CAK 0.000 0.0 1 +AOB const_7 CAG CAI CAK CAP 0.000 0.0 1 +AOB const_8 CAF CAQ CAR CAD 0.000 0.0 1 +AOB const_9 CAD CAR CAU CAS 0.000 0.0 1 +AOB const_10 NAL CAT CAU CAR 180.000 0.0 1 +AOB const_11 OAC CAS CAU CAR 0.000 0.0 1 +AOB const_12 OAC CAS NAM CAO 180.000 0.0 1 +AOB const_13 NAB CAO NAM CAS 180.000 0.0 1 +AOB sp2_sp2_4 NAM CAO NAB HAB1 180.000 5.0 2 +AOB const_14 NAB CAO NAL CAT 180.000 0.0 1 +AOB const_15 CAU CAT NAL CAO 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -AOB plan-1 CAD 0.020 -AOB plan-1 CAF 0.020 -AOB plan-1 CAO 0.020 -AOB plan-1 CAQ 0.020 -AOB plan-1 CAR 0.020 -AOB plan-1 CAS 0.020 -AOB plan-1 CAT 0.020 -AOB plan-1 CAU 0.020 -AOB plan-1 HAM 0.020 -AOB plan-1 HAN 0.020 -AOB plan-1 NAB 0.020 -AOB plan-1 NAL 0.020 -AOB plan-1 NAM 0.020 -AOB plan-1 NAN 0.020 -AOB plan-1 OAC 0.020 -AOB plan-2 CAE 0.020 -AOB plan-2 CAG 0.020 -AOB plan-2 CAH 0.020 -AOB plan-2 CAI 0.020 -AOB plan-2 CAJ 0.020 -AOB plan-2 CAK 0.020 -AOB plan-2 CAP 0.020 -AOB plan-2 HAG 0.020 -AOB plan-2 HAH 0.020 -AOB plan-2 HAI 0.020 -AOB plan-2 HAJ 0.020 -AOB plan-2 HAK 0.020 -AOB plan-3 CAO 0.020 -AOB plan-3 HAB1 0.020 -AOB plan-3 HAB2 0.020 -AOB plan-3 NAB 0.020 -AOB plan-4 CAE 0.020 -AOB plan-4 CAF 0.020 -AOB plan-4 CAQ 0.020 -AOB plan-4 HAF 0.020 -AOB plan-5 CAE 0.020 -AOB plan-5 CAF 0.020 -AOB plan-5 CAP 0.020 -AOB plan-5 HAE 0.020 +AOB plan-1 CAD 0.020 +AOB plan-1 CAF 0.020 +AOB plan-1 CAQ 0.020 +AOB plan-1 CAR 0.020 +AOB plan-1 CAS 0.020 +AOB plan-1 CAT 0.020 +AOB plan-1 CAU 0.020 +AOB plan-1 HAN 0.020 +AOB plan-1 NAL 0.020 +AOB plan-1 NAN 0.020 +AOB plan-2 CAO 0.020 +AOB plan-2 CAR 0.020 +AOB plan-2 CAS 0.020 +AOB plan-2 CAT 0.020 +AOB plan-2 CAU 0.020 +AOB plan-2 HAM 0.020 +AOB plan-2 NAB 0.020 +AOB plan-2 NAL 0.020 +AOB plan-2 NAM 0.020 +AOB plan-2 NAN 0.020 +AOB plan-2 OAC 0.020 +AOB plan-3 CAE 0.020 +AOB plan-3 CAG 0.020 +AOB plan-3 CAH 0.020 +AOB plan-3 CAI 0.020 +AOB plan-3 CAJ 0.020 +AOB plan-3 CAK 0.020 +AOB plan-3 CAP 0.020 +AOB plan-3 HAG 0.020 +AOB plan-3 HAH 0.020 +AOB plan-3 HAI 0.020 +AOB plan-3 HAJ 0.020 +AOB plan-3 HAK 0.020 +AOB plan-4 CAO 0.020 +AOB plan-4 HAB1 0.020 +AOB plan-4 HAB2 0.020 +AOB plan-4 NAB 0.020 +AOB plan-5 CAE 0.020 +AOB plan-5 CAF 0.020 +AOB plan-5 CAQ 0.020 +AOB plan-5 HAF 0.020 +AOB plan-6 CAE 0.020 +AOB plan-6 CAF 0.020 +AOB plan-6 CAP 0.020 +AOB plan-6 HAE 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +AOB ring-1 CAR YES +AOB ring-1 CAU YES +AOB ring-1 CAT YES +AOB ring-1 NAN YES +AOB ring-1 CAQ YES +AOB ring-2 CAU YES +AOB ring-2 CAS YES +AOB ring-2 NAM YES +AOB ring-2 CAO YES +AOB ring-2 NAL YES +AOB ring-2 CAT YES +AOB ring-3 CAP YES +AOB ring-3 CAJ YES +AOB ring-3 CAH YES +AOB ring-3 CAG YES +AOB ring-3 CAI YES +AOB ring-3 CAK YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -241,20 +307,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -AOB SMILES ACDLabs 12.01 N#Cc1c(nc2N=C(N)NC(=O)c12)\C=C\c3ccccc3 -AOB InChI InChI 1.03 InChI=1S/C15H11N5O/c16-8-10-11(7-6-9-4-2-1-3-5-9)18-13-12(10)14(21)20-15(17)19-13/h1-7H,(H4,17,18,19,20,21)/b7-6+ -AOB InChIKey InChI 1.03 WPTUPLITBGLORN-VOTSOKGWSA-N -AOB SMILES_CANONICAL CACTVS 3.385 NC1=Nc2[nH]c(\C=C\c3ccccc3)c(C#N)c2C(=O)N1 -AOB SMILES CACTVS 3.385 NC1=Nc2[nH]c(C=Cc3ccccc3)c(C#N)c2C(=O)N1 -AOB SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1ccc(cc1)/C=C/c2c(c3c([nH]2)N=C(NC3=O)N)C#N -AOB SMILES "OpenEye OEToolkits" 1.9.2 c1ccc(cc1)C=Cc2c(c3c([nH]2)N=C(NC3=O)N)C#N +AOB SMILES ACDLabs 12.01 "N#Cc1c(nc2N=C(N)NC(=O)c12)\C=C\c3ccccc3" +AOB InChI InChI 1.03 "InChI=1S/C15H11N5O/c16-8-10-11(7-6-9-4-2-1-3-5-9)18-13-12(10)14(21)20-15(17)19-13/h1-7H,(H4,17,18,19,20,21)/b7-6+" +AOB InChIKey InChI 1.03 WPTUPLITBGLORN-VOTSOKGWSA-N +AOB SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2[nH]c(\C=C\c3ccccc3)c(C#N)c2C(=O)N1" +AOB SMILES CACTVS 3.385 "NC1=Nc2[nH]c(C=Cc3ccccc3)c(C#N)c2C(=O)N1" +AOB SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)/C=C/c2c(c3c([nH]2)N=C(NC3=O)N)C#N" +AOB SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C=Cc2c(c3c([nH]2)N=C(NC3=O)N)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -AOB acedrg 243 "dictionary generator" -AOB acedrg_database 11 "data source" -AOB rdkit 2017.03.2 "Chemoinformatics tool" -AOB refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AOB acedrg 326 "dictionary generator" +AOB acedrg_database 12 "data source" +AOB rdkit 2023.03.3 "Chemoinformatics tool" +AOB servalcat 0.4.120 'optimization tool' diff --git a/a/AOC.cif b/a/AOC.cif index 0d90ae4f2..97490ec1c 100644 --- a/a/AOC.cif +++ b/a/AOC.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,105 +7,149 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AOC AOC "5'-O-prop-2-yn-1-yladenosine" NON-POLYMER 37 22 . -# +AOC AOC "5'-O-prop-2-yn-1-yladenosine" NON-POLYMER 37 22 . + data_comp_AOC -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AOC CAA C CSP 0 12.183 8.062 12.488 -AOC CAE C CSP 0 13.315 8.352 12.420 -AOC CAH C CH2 0 14.721 8.728 12.273 -AOC "O5'" O O2 0 14.868 9.993 11.641 -AOC "C5'" C CH2 0 14.726 9.972 10.203 -AOC "C4'" C CH1 0 16.085 10.163 9.569 -AOC "O4'" O O2 0 16.977 9.116 10.027 -AOC "C3'" C CH1 0 16.106 10.061 8.040 -AOC "O3'" O OH1 0 15.853 11.327 7.442 -AOC "C2'" C CH1 0 17.523 9.550 7.758 -AOC "O2'" O OH1 0 18.479 10.584 7.641 -AOC "C1'" C CH1 0 17.802 8.667 8.975 -AOC N9 N NR5 0 17.529 7.251 8.751 -AOC C8 C CR15 0 16.301 6.678 8.530 -AOC N7 N NRD5 0 16.352 5.380 8.363 -AOC C5 C CR56 0 17.699 5.071 8.482 -AOC C4 C CR56 0 18.437 6.218 8.722 -AOC N3 N NRD6 0 19.772 6.283 8.890 -AOC C2 C CR16 0 20.334 5.077 8.796 -AOC N1 N NRD6 0 19.752 3.889 8.568 -AOC C6 C CR6 0 18.404 3.851 8.403 -AOC N6 N NH2 0 17.822 2.676 8.177 -AOC HAA H H 0 11.263 7.845 12.610 -AOC HAH1 H H 0 15.192 8.039 11.750 -AOC HAH2 H H 0 15.139 8.767 13.165 -AOC "H5'" H H 0 14.128 10.697 9.921 -AOC "H5''" H H 0 14.338 9.121 9.902 -AOC "H4'" H H 0 16.443 11.034 9.846 -AOC "H3'" H H 0 15.434 9.400 7.733 -AOC "HO3'" H H 0 15.062 11.567 7.635 -AOC "H2'" H H 0 17.529 9.001 6.930 -AOC "HO2'" H H 0 18.480 11.056 8.347 -AOC "H1'" H H 0 18.745 8.778 9.233 -AOC H8 H H 0 15.499 7.171 8.501 -AOC H2 H H 0 21.272 5.055 8.904 -AOC H61 H H 0 18.103 1.962 8.601 -AOC H62 H H 0 17.160 2.623 7.605 +AOC CAA CAA C CSP 0 12.082 9.619 13.655 +AOC CAE CAE C CSP 0 13.149 9.322 13.257 +AOC CAH CAH C CH2 0 14.486 8.953 12.777 +AOC "O5'" O5* O O2 0 15.058 9.978 11.963 +AOC "C5'" C5* C CH2 0 14.837 9.880 10.539 +AOC "C4'" C4* C CH1 0 16.177 10.040 9.871 +AOC "O4'" O4* O O2 0 17.041 8.970 10.309 +AOC "C3'" C3* C CH1 0 16.199 9.966 8.338 +AOC "O3'" O3* O OH1 0 15.995 11.249 7.756 +AOC "C2'" C2* C CH1 0 17.606 9.424 8.042 +AOC "O2'" O2* O OH1 0 18.589 10.439 7.961 +AOC "C1'" C1* C CH1 0 17.861 8.505 9.242 +AOC N9 N9 N NH0 0 17.553 7.097 8.979 +AOC C8 C8 C CR15 0 16.375 6.421 9.178 +AOC N7 N7 N N20 0 16.427 5.156 8.836 +AOC C5 C5 C CR56 0 17.725 4.988 8.376 +AOC C4 C4 C CR56 0 18.429 6.174 8.459 +AOC N3 N3 N N20 0 19.710 6.367 8.099 +AOC C2 C2 C CR16 0 20.250 5.245 7.635 +AOC N1 N1 N N20 0 19.697 4.034 7.498 +AOC C6 C6 C CR6 0 18.404 3.864 7.868 +AOC N6 N6 N NH2 0 17.848 2.660 7.734 +AOC HAA HAA H H 0 11.218 9.859 13.979 +AOC HAH1 HAH1 H H 0 15.071 8.806 13.549 +AOC HAH2 HAH2 H H 0 14.435 8.106 12.283 +AOC "H5'" H5' H H 0 14.441 9.014 10.292 +AOC "H5''" H5'' H H 0 14.230 10.594 10.248 +AOC "H4'" H4' H H 0 16.560 10.906 10.163 +AOC "H3'" H3' H H 0 15.513 9.332 7.998 +AOC "HO3'" HO3' H H 0 15.185 11.474 7.804 +AOC "H2'" H2' H H 0 17.594 8.889 7.208 +AOC "HO2'" HO2' H H 0 19.311 10.130 7.656 +AOC "H1'" H1' H H 0 18.835 8.586 9.520 +AOC H8 H8 H H 0 15.603 6.829 9.531 +AOC H2 H2 H H 0 21.154 5.312 7.363 +AOC H61 H61 H H 0 18.316 1.988 7.410 +AOC H62 H62 H H 0 17.008 2.535 7.970 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AOC CAA C(CC)(H) +AOC CAE C(CHHO)(CH) +AOC CAH C(CC)(OC)(H)2 +AOC "O5'" O(CC[5]HH)(CCHH) +AOC "C5'" C(C[5]C[5]O[5]H)(OC)(H)2 +AOC "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +AOC "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +AOC "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +AOC "O3'" O(C[5]C[5]2H)(H) +AOC "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +AOC "O2'" O(C[5]C[5]2H)(H) +AOC "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +AOC N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +AOC C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +AOC N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +AOC C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +AOC C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +AOC N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +AOC C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +AOC N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +AOC C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +AOC N6 N(C[6a]C[5a,6a]N[6a])(H)2 +AOC HAA H(CC) +AOC HAH1 H(CCHO) +AOC HAH2 H(CCHO) +AOC "H5'" H(CC[5]HO) +AOC "H5''" H(CC[5]HO) +AOC "H4'" H(C[5]C[5]O[5]C) +AOC "H3'" H(C[5]C[5]2O) +AOC "HO3'" H(OC[5]) +AOC "H2'" H(C[5]C[5]2O) +AOC "HO2'" H(OC[5]) +AOC "H1'" H(C[5]N[5a]C[5]O[5]) +AOC H8 H(C[5a]N[5a]2) +AOC H2 H(C[6a]N[6a]2) +AOC H61 H(NC[6a]H) +AOC H62 H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AOC C6 N6 SINGLE n 1.330 0.0100 1.330 0.0100 -AOC N7 C5 SINGLE y 1.388 0.0100 1.388 0.0100 -AOC C8 N7 DOUBLE y 1.310 0.0100 1.310 0.0100 -AOC C5 C6 DOUBLE y 1.408 0.0100 1.408 0.0100 -AOC N1 C6 SINGLE y 1.354 0.0100 1.354 0.0100 -AOC C5 C4 SINGLE y 1.381 0.0100 1.381 0.0100 -AOC N9 C8 SINGLE y 1.372 0.0100 1.372 0.0100 -AOC C2 N1 DOUBLE y 1.339 0.0100 1.339 0.0100 -AOC "C2'" "O2'" SINGLE n 1.411 0.0100 1.411 0.0100 -AOC "C3'" "C2'" SINGLE n 1.531 0.0100 1.531 0.0100 -AOC "C2'" "C1'" SINGLE n 1.525 0.0100 1.525 0.0100 -AOC N9 C4 SINGLE y 1.374 0.0101 1.374 0.0101 -AOC C4 N3 DOUBLE y 1.343 0.0100 1.343 0.0100 -AOC "C1'" N9 SINGLE n 1.458 0.0100 1.458 0.0100 -AOC N3 C2 SINGLE y 1.330 0.0100 1.330 0.0100 -AOC "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 -AOC "C4'" "C3'" SINGLE n 1.535 0.0100 1.535 0.0100 -AOC "O4'" "C1'" SINGLE n 1.409 0.0100 1.409 0.0100 -AOC "C4'" "O4'" SINGLE n 1.451 0.0100 1.451 0.0100 -AOC "C5'" "C4'" SINGLE n 1.511 0.0128 1.511 0.0128 -AOC "O5'" "C5'" SINGLE n 1.430 0.0192 1.430 0.0192 -AOC CAH "O5'" SINGLE n 1.418 0.0110 1.418 0.0110 -AOC CAE CAH SINGLE n 1.462 0.0100 1.462 0.0100 -AOC CAA CAE TRIPLE n 1.171 0.0134 1.171 0.0134 -AOC CAA HAA SINGLE n 1.048 0.0100 0.950 0.0200 -AOC CAH HAH1 SINGLE n 1.089 0.0100 0.985 0.0100 -AOC CAH HAH2 SINGLE n 1.089 0.0100 0.985 0.0100 -AOC "C5'" "H5'" SINGLE n 1.089 0.0100 0.981 0.0200 -AOC "C5'" "H5''" SINGLE n 1.089 0.0100 0.981 0.0200 -AOC "C4'" "H4'" SINGLE n 1.089 0.0100 0.981 0.0200 -AOC "C3'" "H3'" SINGLE n 1.089 0.0100 0.992 0.0200 -AOC "O3'" "HO3'" SINGLE n 0.970 0.0120 0.849 0.0200 -AOC "C2'" "H2'" SINGLE n 1.089 0.0100 0.994 0.0200 -AOC "O2'" "HO2'" SINGLE n 0.970 0.0120 0.849 0.0200 -AOC "C1'" "H1'" SINGLE n 1.089 0.0100 0.984 0.0200 -AOC C8 H8 SINGLE n 1.082 0.0130 0.942 0.0170 -AOC C2 H2 SINGLE n 1.082 0.0130 0.945 0.0200 -AOC N6 H61 SINGLE n 1.016 0.0100 0.877 0.0200 -AOC N6 H62 SINGLE n 1.016 0.0100 0.877 0.0200 +AOC C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +AOC N7 C5 SINGLE y 1.388 0.0100 1.388 0.0100 +AOC C8 N7 DOUBLE y 1.311 0.0100 1.311 0.0100 +AOC C5 C6 DOUBLE y 1.407 0.0100 1.407 0.0100 +AOC N1 C6 SINGLE y 1.355 0.0106 1.355 0.0106 +AOC C5 C4 SINGLE y 1.382 0.0100 1.382 0.0100 +AOC N9 C8 SINGLE y 1.371 0.0100 1.371 0.0100 +AOC C2 N1 DOUBLE y 1.338 0.0100 1.338 0.0100 +AOC "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 +AOC "C3'" "C2'" SINGLE n 1.532 0.0103 1.532 0.0103 +AOC "C2'" "C1'" SINGLE n 1.528 0.0100 1.528 0.0100 +AOC N9 C4 SINGLE y 1.374 0.0101 1.374 0.0101 +AOC C4 N3 DOUBLE y 1.344 0.0100 1.344 0.0100 +AOC "C1'" N9 SINGLE n 1.462 0.0102 1.462 0.0102 +AOC N3 C2 SINGLE y 1.329 0.0100 1.329 0.0100 +AOC "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 +AOC "C4'" "C3'" SINGLE n 1.532 0.0100 1.532 0.0100 +AOC "O4'" "C1'" SINGLE n 1.423 0.0100 1.423 0.0100 +AOC "C4'" "O4'" SINGLE n 1.444 0.0100 1.444 0.0100 +AOC "C5'" "C4'" SINGLE n 1.503 0.0100 1.503 0.0100 +AOC "O5'" "C5'" SINGLE n 1.421 0.0171 1.421 0.0171 +AOC CAH "O5'" SINGLE n 1.419 0.0113 1.419 0.0113 +AOC CAE CAH SINGLE n 1.468 0.0100 1.468 0.0100 +AOC CAA CAE TRIPLE n 1.177 0.0139 1.177 0.0139 +AOC CAA HAA SINGLE n 1.044 0.0220 0.953 0.0200 +AOC CAH HAH1 SINGLE n 1.092 0.0100 0.980 0.0185 +AOC CAH HAH2 SINGLE n 1.092 0.0100 0.980 0.0185 +AOC "C5'" "H5'" SINGLE n 1.092 0.0100 0.981 0.0200 +AOC "C5'" "H5''" SINGLE n 1.092 0.0100 0.981 0.0200 +AOC "C4'" "H4'" SINGLE n 1.092 0.0100 0.990 0.0200 +AOC "C3'" "H3'" SINGLE n 1.092 0.0100 0.991 0.0200 +AOC "O3'" "HO3'" SINGLE n 0.972 0.0180 0.839 0.0200 +AOC "C2'" "H2'" SINGLE n 1.092 0.0100 0.991 0.0200 +AOC "O2'" "HO2'" SINGLE n 0.972 0.0180 0.839 0.0200 +AOC "C1'" "H1'" SINGLE n 1.092 0.0100 1.016 0.0200 +AOC C8 H8 SINGLE n 1.085 0.0150 0.942 0.0168 +AOC C2 H2 SINGLE n 1.085 0.0150 0.946 0.0200 +AOC N6 H61 SINGLE n 1.013 0.0120 0.880 0.0200 +AOC N6 H62 SINGLE n 1.013 0.0120 0.880 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -114,72 +157,73 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AOC CAE CAA HAA 179.396 1.50 -AOC CAH CAE CAA 177.445 1.50 -AOC "O5'" CAH CAE 111.929 1.50 -AOC "O5'" CAH HAH1 109.361 1.50 -AOC "O5'" CAH HAH2 109.361 1.50 -AOC CAE CAH HAH1 109.570 1.50 -AOC CAE CAH HAH2 109.570 1.50 -AOC HAH1 CAH HAH2 108.277 1.50 -AOC "C5'" "O5'" CAH 112.659 1.50 -AOC "C4'" "C5'" "O5'" 108.695 2.96 -AOC "C4'" "C5'" "H5'" 109.808 1.50 -AOC "C4'" "C5'" "H5''" 109.808 1.50 -AOC "O5'" "C5'" "H5'" 109.925 1.50 -AOC "O5'" "C5'" "H5''" 109.925 1.50 -AOC "H5'" "C5'" "H5''" 108.460 1.50 -AOC "C3'" "C4'" "O4'" 105.388 1.50 -AOC "C3'" "C4'" "C5'" 114.866 1.63 -AOC "C3'" "C4'" "H4'" 109.363 1.86 -AOC "O4'" "C4'" "C5'" 108.773 1.50 -AOC "O4'" "C4'" "H4'" 108.947 1.50 -AOC "C5'" "C4'" "H4'" 108.581 1.56 -AOC "C1'" "O4'" "C4'" 109.903 1.50 -AOC "C2'" "C3'" "O3'" 111.581 2.83 -AOC "C2'" "C3'" "C4'" 102.602 1.50 -AOC "C2'" "C3'" "H3'" 110.504 1.75 -AOC "O3'" "C3'" "C4'" 111.281 2.46 -AOC "O3'" "C3'" "H3'" 110.380 1.67 -AOC "C4'" "C3'" "H3'" 110.452 2.54 -AOC "C3'" "O3'" "HO3'" 108.744 3.00 -AOC "O2'" "C2'" "C3'" 112.782 2.45 -AOC "O2'" "C2'" "C1'" 111.715 2.69 -AOC "O2'" "C2'" "H2'" 110.448 1.97 -AOC "C3'" "C2'" "C1'" 101.239 1.50 -AOC "C3'" "C2'" "H2'" 110.596 1.51 -AOC "C1'" "C2'" "H2'" 110.636 1.70 -AOC "C2'" "O2'" "HO2'" 109.103 2.13 -AOC "C2'" "C1'" N9 113.824 1.50 -AOC "C2'" "C1'" "O4'" 106.047 1.50 -AOC "C2'" "C1'" "H1'" 109.015 1.50 -AOC N9 "C1'" "O4'" 108.477 1.50 -AOC N9 "C1'" "H1'" 109.561 1.50 -AOC "O4'" "C1'" "H1'" 109.807 1.50 -AOC C8 N9 C4 105.693 1.50 -AOC C8 N9 "C1'" 126.848 1.91 -AOC C4 N9 "C1'" 127.459 1.80 -AOC N7 C8 N9 113.469 1.50 -AOC N7 C8 H8 123.326 1.50 -AOC N9 C8 H8 123.206 1.50 -AOC C5 N7 C8 104.739 1.50 -AOC N7 C5 C6 132.250 1.50 -AOC N7 C5 C4 110.483 1.50 -AOC C6 C5 C4 117.267 1.50 -AOC C5 C4 N9 105.616 1.50 -AOC C5 C4 N3 126.489 1.50 -AOC N9 C4 N3 127.895 1.50 -AOC C4 N3 C2 110.982 1.50 -AOC N1 C2 N3 129.332 1.50 -AOC N1 C2 H2 115.313 1.50 -AOC N3 C2 H2 115.355 1.50 -AOC C6 N1 C2 118.521 1.50 -AOC N6 C6 C5 123.792 1.50 -AOC N6 C6 N1 118.799 1.50 -AOC C5 C6 N1 117.409 1.50 -AOC C6 N6 H61 119.723 1.50 -AOC C6 N6 H62 119.723 1.50 -AOC H61 N6 H62 120.554 1.88 +AOC CAE CAA HAA 180.000 3.00 +AOC CAH CAE CAA 180.000 3.00 +AOC "O5'" CAH CAE 112.207 2.42 +AOC "O5'" CAH HAH1 109.418 1.50 +AOC "O5'" CAH HAH2 109.418 1.50 +AOC CAE CAH HAH1 109.724 1.50 +AOC CAE CAH HAH2 109.724 1.50 +AOC HAH1 CAH HAH2 108.267 1.56 +AOC "C5'" "O5'" CAH 112.148 1.50 +AOC "C4'" "C5'" "O5'" 108.618 3.00 +AOC "C4'" "C5'" "H5'" 109.827 1.50 +AOC "C4'" "C5'" "H5''" 109.827 1.50 +AOC "O5'" "C5'" "H5'" 109.762 1.50 +AOC "O5'" "C5'" "H5''" 109.762 1.50 +AOC "H5'" "C5'" "H5''" 108.474 1.50 +AOC "C3'" "C4'" "O4'" 105.318 1.50 +AOC "C3'" "C4'" "C5'" 115.774 1.50 +AOC "C3'" "C4'" "H4'" 109.322 2.54 +AOC "O4'" "C4'" "C5'" 108.805 1.68 +AOC "O4'" "C4'" "H4'" 109.120 1.50 +AOC "C5'" "C4'" "H4'" 108.550 2.60 +AOC "C1'" "O4'" "C4'" 109.502 2.85 +AOC "C2'" "C3'" "O3'" 111.671 3.00 +AOC "C2'" "C3'" "C4'" 102.593 1.50 +AOC "C2'" "C3'" "H3'" 110.454 1.85 +AOC "O3'" "C3'" "C4'" 110.713 3.00 +AOC "O3'" "C3'" "H3'" 110.541 2.08 +AOC "C4'" "C3'" "H3'" 110.577 3.00 +AOC "C3'" "O3'" "HO3'" 109.389 3.00 +AOC "O2'" "C2'" "C3'" 112.677 3.00 +AOC "O2'" "C2'" "C1'" 110.814 3.00 +AOC "O2'" "C2'" "H2'" 110.904 1.50 +AOC "C3'" "C2'" "C1'" 101.406 1.50 +AOC "C3'" "C2'" "H2'" 110.788 1.91 +AOC "C1'" "C2'" "H2'" 110.342 1.91 +AOC "C2'" "O2'" "HO2'" 109.217 3.00 +AOC "C2'" "C1'" N9 113.380 2.77 +AOC "C2'" "C1'" "O4'" 106.114 1.65 +AOC "C2'" "C1'" "H1'" 109.222 1.50 +AOC N9 "C1'" "O4'" 108.577 1.50 +AOC N9 "C1'" "H1'" 109.411 1.50 +AOC "O4'" "C1'" "H1'" 109.833 2.53 +AOC C8 N9 C4 105.958 1.50 +AOC C8 N9 "C1'" 127.072 3.00 +AOC C4 N9 "C1'" 126.969 2.94 +AOC N7 C8 N9 113.692 1.50 +AOC N7 C8 H8 123.359 1.50 +AOC N9 C8 H8 122.949 1.50 +AOC C5 N7 C8 103.906 1.50 +AOC N7 C5 C6 131.998 1.50 +AOC N7 C5 C4 110.646 1.50 +AOC C6 C5 C4 117.356 1.50 +AOC C5 C4 N9 105.797 1.50 +AOC C5 C4 N3 126.355 1.50 +AOC N9 C4 N3 127.848 1.50 +AOC C4 N3 C2 111.101 1.50 +AOC N1 C2 N3 129.210 1.50 +AOC N1 C2 H2 115.363 1.50 +AOC N3 C2 H2 115.427 1.50 +AOC C6 N1 C2 118.603 1.50 +AOC N6 C6 C5 123.773 1.50 +AOC N6 C6 N1 118.852 1.50 +AOC C5 C6 N1 117.375 1.50 +AOC C6 N6 H61 119.818 3.00 +AOC C6 N6 H62 119.818 3.00 +AOC H61 N6 H62 120.363 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -190,30 +234,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AOC other_tor_1 HAA CAA CAE CAH 180.000 10.0 1 -AOC sp2_sp3_1 C8 N9 "C1'" "C2'" 150.000 10.0 6 -AOC const_13 N7 C8 N9 C4 0.000 10.0 2 -AOC const_25 C5 C4 N9 C8 0.000 10.0 2 -AOC const_17 N9 C8 N7 C5 0.000 10.0 2 -AOC const_20 C6 C5 N7 C8 180.000 10.0 2 -AOC const_21 N9 C4 C5 N7 0.000 10.0 2 -AOC const_sp2_sp2_4 N7 C5 C6 N6 0.000 5.0 2 -AOC const_11 C5 C4 N3 C2 0.000 10.0 2 -AOC const_sp2_sp2_9 N1 C2 N3 C4 0.000 5.0 2 -AOC const_sp2_sp2_7 N3 C2 N1 C6 0.000 5.0 2 -AOC const_sp2_sp2_6 N6 C6 N1 C2 180.000 5.0 2 -AOC sp3_sp3_55 CAA CAE CAH "O5'" 180.000 10.0 3 -AOC sp2_sp2_1 C5 C6 N6 H61 180.000 5.0 2 -AOC sp3_sp3_52 CAE CAH "O5'" "C5'" 180.000 10.0 3 -AOC sp3_sp3_49 "C4'" "C5'" "O5'" CAH 180.000 10.0 3 -AOC sp3_sp3_40 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 -AOC sp3_sp3_38 "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 -AOC sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 -AOC sp3_sp3_28 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 -AOC sp3_sp3_34 "C2'" "C3'" "O3'" "HO3'" 180.000 10.0 3 -AOC sp3_sp3_14 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 -AOC sp3_sp3_31 "C3'" "C2'" "O2'" "HO2'" 180.000 10.0 3 -AOC sp3_sp3_23 N9 "C1'" "C2'" "O2'" 60.000 10.0 3 +AOC sp2_sp3_1 C8 N9 "C1'" "C2'" 150.000 20.0 6 +AOC const_0 N7 C8 N9 C4 0.000 0.0 1 +AOC const_1 C5 C4 N9 C8 0.000 0.0 1 +AOC const_2 N9 C8 N7 C5 0.000 0.0 1 +AOC const_3 C6 C5 N7 C8 180.000 0.0 1 +AOC const_4 N9 C4 C5 N7 0.000 0.0 1 +AOC const_5 N7 C5 C6 N6 0.000 0.0 1 +AOC const_6 C5 C4 N3 C2 0.000 0.0 1 +AOC const_7 N1 C2 N3 C4 0.000 0.0 1 +AOC const_8 N3 C2 N1 C6 0.000 0.0 1 +AOC const_9 N6 C6 N1 C2 180.000 0.0 1 +AOC sp2_sp2_1 C5 C6 N6 H61 180.000 5.0 2 +AOC sp3_sp3_1 CAE CAH "O5'" "C5'" 180.000 10.0 3 +AOC sp3_sp3_2 "C4'" "C5'" "O5'" CAH 180.000 10.0 3 +AOC sp3_sp3_3 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +AOC sp3_sp3_4 "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 +AOC sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +AOC sp3_sp3_6 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +AOC sp3_sp3_7 "C2'" "C3'" "O3'" "HO3'" 180.000 10.0 3 +AOC sp3_sp3_8 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +AOC sp3_sp3_9 "C3'" "C2'" "O2'" "HO2'" 180.000 10.0 3 +AOC sp3_sp3_10 N9 "C1'" "C2'" "O2'" 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -222,51 +265,82 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -AOC chir_1 "C4'" "O4'" "C3'" "C5'" negative -AOC chir_2 "C3'" "O3'" "C4'" "C2'" positive -AOC chir_3 "C2'" "O2'" "C1'" "C3'" negative -AOC chir_4 "C1'" "O4'" N9 "C2'" negative +AOC chir_1 "C4'" "O4'" "C3'" "C5'" negative +AOC chir_2 "C3'" "O3'" "C4'" "C2'" positive +AOC chir_3 "C2'" "O2'" "C1'" "C3'" negative +AOC chir_4 "C1'" "O4'" N9 "C2'" negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -AOC plan-1 "C1'" 0.020 -AOC plan-1 C2 0.020 -AOC plan-1 C4 0.020 -AOC plan-1 C5 0.020 -AOC plan-1 C6 0.020 -AOC plan-1 C8 0.020 -AOC plan-1 H2 0.020 -AOC plan-1 H8 0.020 -AOC plan-1 N1 0.020 -AOC plan-1 N3 0.020 -AOC plan-1 N6 0.020 -AOC plan-1 N7 0.020 -AOC plan-1 N9 0.020 -AOC plan-2 C6 0.020 -AOC plan-2 H61 0.020 -AOC plan-2 H62 0.020 -AOC plan-2 N6 0.020 +AOC plan-1 "C1'" 0.020 +AOC plan-1 C4 0.020 +AOC plan-1 C5 0.020 +AOC plan-1 C6 0.020 +AOC plan-1 C8 0.020 +AOC plan-1 H8 0.020 +AOC plan-1 N3 0.020 +AOC plan-1 N7 0.020 +AOC plan-1 N9 0.020 +AOC plan-2 C2 0.020 +AOC plan-2 C4 0.020 +AOC plan-2 C5 0.020 +AOC plan-2 C6 0.020 +AOC plan-2 H2 0.020 +AOC plan-2 N1 0.020 +AOC plan-2 N3 0.020 +AOC plan-2 N6 0.020 +AOC plan-2 N7 0.020 +AOC plan-2 N9 0.020 +AOC plan-3 C6 0.020 +AOC plan-3 H61 0.020 +AOC plan-3 H62 0.020 +AOC plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +AOC ring-1 C4' NO +AOC ring-1 O4' NO +AOC ring-1 C3' NO +AOC ring-1 C2' NO +AOC ring-1 C1' NO +AOC ring-2 N9 YES +AOC ring-2 C8 YES +AOC ring-2 N7 YES +AOC ring-2 C5 YES +AOC ring-2 C4 YES +AOC ring-3 C5 YES +AOC ring-3 C4 YES +AOC ring-3 N3 YES +AOC ring-3 C2 YES +AOC ring-3 N1 YES +AOC ring-3 C6 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -AOC SMILES ACDLabs 12.01 n2c1c(ncnc1n(c2)C3OC(C(O)C3O)COCC#C)N -AOC InChI InChI 1.03 InChI=1S/C13H15N5O4/c1-2-3-21-4-7-9(19)10(20)13(22-7)18-6-17-8-11(14)15-5-16-12(8)18/h1,5-7,9-10,13,19-20H,3-4H2,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1 -AOC InChIKey InChI 1.03 UZXXJOZIXHEZOC-QYVSTXNMSA-N -AOC SMILES_CANONICAL CACTVS 3.370 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC#C)[C@@H](O)[C@H]3O -AOC SMILES CACTVS 3.370 Nc1ncnc2n(cnc12)[CH]3O[CH](COCC#C)[CH](O)[CH]3O -AOC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C#CCOC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O -AOC SMILES "OpenEye OEToolkits" 1.7.6 C#CCOCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O +AOC SMILES ACDLabs 12.01 "n2c1c(ncnc1n(c2)C3OC(C(O)C3O)COCC#C)N" +AOC InChI InChI 1.03 "InChI=1S/C13H15N5O4/c1-2-3-21-4-7-9(19)10(20)13(22-7)18-6-17-8-11(14)15-5-16-12(8)18/h1,5-7,9-10,13,19-20H,3-4H2,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1" +AOC InChIKey InChI 1.03 UZXXJOZIXHEZOC-QYVSTXNMSA-N +AOC SMILES_CANONICAL CACTVS 3.370 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC#C)[C@@H](O)[C@H]3O" +AOC SMILES CACTVS 3.370 "Nc1ncnc2n(cnc12)[CH]3O[CH](COCC#C)[CH](O)[CH]3O" +AOC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C#CCOC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O" +AOC SMILES "OpenEye OEToolkits" 1.7.6 "C#CCOCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -AOC acedrg 243 "dictionary generator" -AOC acedrg_database 11 "data source" -AOC rdkit 2017.03.2 "Chemoinformatics tool" -AOC refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AOC acedrg 326 "dictionary generator" +AOC acedrg_database 12 "data source" +AOC rdkit 2023.03.3 "Chemoinformatics tool" +AOC servalcat 0.4.120 'optimization tool' diff --git a/a/AQ4.cif b/a/AQ4.cif index bb9d15474..302193205 100644 --- a/a/AQ4.cif +++ b/a/AQ4.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,135 +7,194 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AQ4 AQ4 "[6,7-BIS(2-METHOXY-ETHOXY)QUINAZOLINE-4-YL]-(3-ETHYNYLPHENYL)AMINE" NON-POLYMER 52 29 . -# +AQ4 AQ4 "[6,7-BIS(2-METHOXY-ETHOXY)QUINAZOLINE-4-YL]-(3-ETHYNYLPHENYL)AMINE" NON-POLYMER 52 29 . + data_comp_AQ4 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AQ4 C1 C CSP 0 28.635 -2.647 51.447 -AQ4 C2 C CSP 0 28.207 -1.643 51.889 -AQ4 C3 C CR6 0 27.719 -0.412 52.463 -AQ4 C4 C CR16 0 26.366 -0.296 52.814 -AQ4 C5 C CR6 0 25.876 0.885 53.372 -AQ4 N1 N NH1 0 24.505 1.023 53.732 -AQ4 C6 C CR6 0 23.633 0.104 54.239 -AQ4 C7 C CR66 0 22.318 -0.024 53.661 -AQ4 C8 C CR16 0 21.818 0.731 52.566 -AQ4 C9 C CR6 0 20.544 0.526 52.097 -AQ4 O1 O O2 0 19.970 1.188 51.056 -AQ4 C10 C CH2 0 20.058 2.621 51.036 -AQ4 C11 C CH2 0 18.874 3.155 50.301 -AQ4 O2 O O2 0 18.819 2.607 48.995 -AQ4 C12 C CH3 0 17.688 3.024 48.250 -AQ4 C13 C CR6 0 19.706 -0.471 52.707 -AQ4 O3 O O2 0 18.467 -0.586 52.161 -AQ4 C14 C CH2 0 17.427 0.232 52.718 -AQ4 C15 C CH2 0 16.123 -0.487 52.578 -AQ4 O4 O O2 0 15.324 -0.270 53.729 -AQ4 C16 C CH3 0 14.060 -0.907 53.678 -AQ4 C17 C CR16 0 20.167 -1.205 53.758 -AQ4 C18 C CR66 0 21.473 -1.005 54.259 -AQ4 N2 N NRD6 0 21.892 -1.778 55.325 -AQ4 C19 C CR16 0 23.116 -1.543 55.742 -AQ4 N3 N NRD6 0 24.014 -0.651 55.269 -AQ4 C20 C CR16 0 26.746 1.954 53.575 -AQ4 C21 C CR16 0 28.088 1.840 53.227 -AQ4 C22 C CR16 0 28.575 0.670 52.676 -AQ4 H1 H H 0 29.001 -3.447 51.115 -AQ4 H2 H H 0 25.782 -1.023 52.673 -AQ4 H3 H H 0 24.202 1.822 53.616 -AQ4 H4 H H 0 22.359 1.381 52.160 -AQ4 H5 H H 0 20.884 2.899 50.588 -AQ4 H6 H H 0 20.070 2.975 51.951 -AQ4 H7 H H 0 18.935 4.133 50.245 -AQ4 H8 H H 0 18.053 2.926 50.791 -AQ4 H9 H H 0 17.702 2.601 47.376 -AQ4 H10 H H 0 17.709 3.989 48.142 -AQ4 H11 H H 0 16.877 2.769 48.720 -AQ4 H12 H H 0 17.387 1.089 52.244 -AQ4 H13 H H 0 17.609 0.415 53.665 -AQ4 H14 H H 0 16.282 -1.451 52.466 -AQ4 H15 H H 0 15.650 -0.160 51.782 -AQ4 H16 H H 0 13.588 -0.755 54.514 -AQ4 H17 H H 0 14.182 -1.861 53.545 -AQ4 H18 H H 0 13.542 -0.540 52.943 -AQ4 H19 H H 0 19.615 -1.849 54.153 -AQ4 H20 H H 0 23.405 -2.065 56.466 -AQ4 H21 H H 0 26.422 2.756 53.950 -AQ4 H22 H H 0 28.666 2.564 53.369 -AQ4 H23 H H 0 29.484 0.603 52.445 +AQ4 C1 C1 C CSP 0 29.387 -2.601 52.660 +AQ4 C2 C2 C CSP 0 28.783 -1.594 52.717 +AQ4 C3 C3 C CR6 0 28.042 -0.363 52.784 +AQ4 C4 C4 C CR16 0 26.682 -0.388 53.103 +AQ4 C5 C5 C CR6 0 25.946 0.791 53.203 +AQ4 N1 N1 N NH1 0 24.550 0.768 53.500 +AQ4 C6 C6 C CR6 0 23.692 -0.155 54.041 +AQ4 C7 C7 C CR66 0 22.279 -0.109 53.750 +AQ4 C8 C8 C CR16 0 21.644 0.789 52.855 +AQ4 C9 C9 C CR6 0 20.286 0.744 52.620 +AQ4 O1 O1 O O 0 19.601 1.586 51.791 +AQ4 C10 C10 C CH2 0 20.253 2.615 51.011 +AQ4 C11 C11 C CH2 0 19.196 3.344 50.235 +AQ4 O2 O2 O O2 0 18.615 2.464 49.273 +AQ4 C12 C12 C CH3 0 17.557 2.927 48.444 +AQ4 C13 C13 C CR6 0 19.482 -0.249 53.302 +AQ4 O3 O3 O O 0 18.126 -0.336 53.103 +AQ4 C14 C14 C CH2 0 17.345 0.332 52.084 +AQ4 C15 C15 C CH2 0 15.980 -0.294 52.095 +AQ4 O4 O4 O O2 0 15.375 -0.145 53.381 +AQ4 C16 C16 C CH3 0 14.087 -0.697 53.621 +AQ4 C17 C17 C CR16 0 20.095 -1.129 54.148 +AQ4 C18 C18 C CR66 0 21.481 -1.084 54.392 +AQ4 N2 N2 N N20 0 22.014 -2.002 55.269 +AQ4 C19 C19 C CR16 0 23.308 -1.907 55.462 +AQ4 N3 N3 N N20 0 24.174 -1.031 54.921 +AQ4 C20 C20 C CR16 0 26.582 1.998 52.912 +AQ4 C21 C21 C CR16 0 27.931 2.027 52.600 +AQ4 C22 C22 C CR16 0 28.663 0.859 52.530 +AQ4 H1 H1 H H 0 29.871 -3.408 52.615 +AQ4 H2 H2 H H 0 26.262 -1.213 53.276 +AQ4 H3 H3 H H 0 24.198 1.544 53.346 +AQ4 H4 H4 H H 0 22.166 1.436 52.416 +AQ4 H5 H5 H H 0 20.725 3.243 51.603 +AQ4 H6 H6 H H 0 20.903 2.212 50.393 +AQ4 H7 H7 H H 0 18.504 3.672 50.853 +AQ4 H8 H8 H H 0 19.598 4.119 49.781 +AQ4 H9 H9 H H 0 17.281 2.215 47.850 +AQ4 H10 H10 H H 0 17.860 3.681 47.915 +AQ4 H11 H11 H H 0 16.803 3.192 48.992 +AQ4 H12 H12 H H 0 17.264 1.291 52.289 +AQ4 H13 H13 H H 0 17.753 0.201 51.199 +AQ4 H14 H14 H H 0 16.059 -1.248 51.870 +AQ4 H15 H15 H H 0 15.419 0.137 51.411 +AQ4 H16 H16 H H 0 13.828 -0.520 54.537 +AQ4 H17 H17 H H 0 14.109 -1.656 53.479 +AQ4 H18 H18 H H 0 13.440 -0.291 53.025 +AQ4 H19 H19 H H 0 19.578 -1.775 54.594 +AQ4 H20 H20 H H 0 23.680 -2.530 56.061 +AQ4 H21 H21 H H 0 26.099 2.805 52.965 +AQ4 H22 H22 H H 0 28.352 2.854 52.428 +AQ4 H23 H23 H H 0 29.580 0.888 52.311 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AQ4 C1 C(CC[6a])(H) +AQ4 C2 C(C[6a]C[6a]2)(CH) +AQ4 C3 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|H<1>,1|N<3>} +AQ4 C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +AQ4 C5 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<2>,1|C<3>,1|H<1>} +AQ4 N1 N(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(H) +AQ4 C6 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(NC[6a]H){1|N<2>,2|C<3>,2|H<1>} +AQ4 C7 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]N){1|H<1>,1|O<2>,2|C<3>} +AQ4 C8 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(H){1|C<3>,1|N<3>,1|O<2>,2|N<2>} +AQ4 C9 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(OC){1|H<1>,2|C<3>} +AQ4 O1 O(C[6a]C[6a]2)(CCHH) +AQ4 C10 C(OC[6a])(CHHO)(H)2 +AQ4 C11 C(CHHO)(OC)(H)2 +AQ4 O2 O(CCHH)(CH3) +AQ4 C12 C(OC)(H)3 +AQ4 C13 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|H<1>,1|N<2>} +AQ4 O3 O(C[6a]C[6a]2)(CCHH) +AQ4 C14 C(OC[6a])(CHHO)(H)2 +AQ4 C15 C(CHHO)(OC)(H)2 +AQ4 O4 O(CCHH)(CH3) +AQ4 C16 C(OC)(H)3 +AQ4 C17 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]O)(H){1|O<2>,3|C<3>} +AQ4 C18 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|C<3>,1|N<2>,1|N<3>,1|O<2>,2|H<1>} +AQ4 N2 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]H){1|H<1>,3|C<3>} +AQ4 C19 C[6a](N[6a]C[6a,6a])(N[6a]C[6a])(H){1|N<3>,2|C<3>} +AQ4 N3 N[6a](C[6a]C[6a,6a]N)(C[6a]N[6a]H){2|C<3>} +AQ4 C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +AQ4 C21 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|N<3>} +AQ4 C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +AQ4 H1 H(CC) +AQ4 H2 H(C[6a]C[6a]2) +AQ4 H3 H(NC[6a]2) +AQ4 H4 H(C[6a]C[6a,6a]C[6a]) +AQ4 H5 H(CCHO) +AQ4 H6 H(CCHO) +AQ4 H7 H(CCHO) +AQ4 H8 H(CCHO) +AQ4 H9 H(CHHO) +AQ4 H10 H(CHHO) +AQ4 H11 H(CHHO) +AQ4 H12 H(CCHO) +AQ4 H13 H(CCHO) +AQ4 H14 H(CCHO) +AQ4 H15 H(CCHO) +AQ4 H16 H(CHHO) +AQ4 H17 H(CHHO) +AQ4 H18 H(CHHO) +AQ4 H19 H(C[6a]C[6a,6a]C[6a]) +AQ4 H20 H(C[6a]N[6a]2) +AQ4 H21 H(C[6a]C[6a]2) +AQ4 H22 H(C[6a]C[6a]2) +AQ4 H23 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AQ4 C11 O2 SINGLE n 1.414 0.0200 1.414 0.0200 -AQ4 O2 C12 SINGLE n 1.415 0.0200 1.415 0.0200 -AQ4 C10 C11 SINGLE n 1.491 0.0173 1.491 0.0173 -AQ4 O1 C10 SINGLE n 1.433 0.0100 1.433 0.0100 -AQ4 C9 O1 SINGLE n 1.357 0.0100 1.357 0.0100 -AQ4 C14 C15 SINGLE n 1.491 0.0173 1.491 0.0173 -AQ4 C15 O4 SINGLE n 1.414 0.0200 1.414 0.0200 -AQ4 C8 C9 DOUBLE y 1.368 0.0100 1.368 0.0100 -AQ4 C9 C13 SINGLE y 1.431 0.0100 1.431 0.0100 -AQ4 O3 C14 SINGLE n 1.433 0.0100 1.433 0.0100 -AQ4 C7 C8 SINGLE y 1.417 0.0100 1.417 0.0100 -AQ4 C13 O3 SINGLE n 1.357 0.0100 1.357 0.0100 -AQ4 C13 C17 DOUBLE y 1.358 0.0100 1.358 0.0100 -AQ4 C5 N1 SINGLE n 1.423 0.0100 1.423 0.0100 -AQ4 N1 C6 SINGLE n 1.363 0.0101 1.363 0.0101 -AQ4 O4 C16 SINGLE n 1.415 0.0200 1.415 0.0200 -AQ4 C5 C20 DOUBLE y 1.389 0.0100 1.389 0.0100 -AQ4 C20 C21 SINGLE y 1.387 0.0100 1.387 0.0100 -AQ4 C4 C5 SINGLE y 1.391 0.0105 1.391 0.0105 -AQ4 C21 C22 DOUBLE y 1.379 0.0100 1.379 0.0100 -AQ4 C3 C4 DOUBLE y 1.399 0.0100 1.399 0.0100 -AQ4 C3 C22 SINGLE y 1.393 0.0100 1.393 0.0100 -AQ4 C2 C3 SINGLE n 1.444 0.0100 1.444 0.0100 -AQ4 C1 C2 TRIPLE n 1.177 0.0147 1.177 0.0147 -AQ4 C6 C7 DOUBLE y 1.437 0.0100 1.437 0.0100 -AQ4 C7 C18 SINGLE y 1.421 0.0100 1.421 0.0100 -AQ4 C6 N3 SINGLE y 1.328 0.0100 1.328 0.0100 -AQ4 C17 C18 SINGLE y 1.410 0.0100 1.410 0.0100 -AQ4 C18 N2 DOUBLE y 1.379 0.0100 1.379 0.0100 -AQ4 C19 N3 DOUBLE y 1.348 0.0100 1.348 0.0100 -AQ4 N2 C19 SINGLE y 1.310 0.0100 1.310 0.0100 -AQ4 C1 H1 SINGLE n 1.048 0.0100 0.940 0.0200 -AQ4 C4 H2 SINGLE n 1.082 0.0130 0.943 0.0189 -AQ4 N1 H3 SINGLE n 1.016 0.0100 0.862 0.0200 -AQ4 C8 H4 SINGLE n 1.082 0.0130 0.938 0.0100 -AQ4 C10 H5 SINGLE n 1.089 0.0100 0.980 0.0133 -AQ4 C10 H6 SINGLE n 1.089 0.0100 0.980 0.0133 -AQ4 C11 H7 SINGLE n 1.089 0.0100 0.982 0.0175 -AQ4 C11 H8 SINGLE n 1.089 0.0100 0.982 0.0175 -AQ4 C12 H9 SINGLE n 1.089 0.0100 0.971 0.0146 -AQ4 C12 H10 SINGLE n 1.089 0.0100 0.971 0.0146 -AQ4 C12 H11 SINGLE n 1.089 0.0100 0.971 0.0146 -AQ4 C14 H12 SINGLE n 1.089 0.0100 0.980 0.0133 -AQ4 C14 H13 SINGLE n 1.089 0.0100 0.980 0.0133 -AQ4 C15 H14 SINGLE n 1.089 0.0100 0.982 0.0175 -AQ4 C15 H15 SINGLE n 1.089 0.0100 0.982 0.0175 -AQ4 C16 H16 SINGLE n 1.089 0.0100 0.971 0.0146 -AQ4 C16 H17 SINGLE n 1.089 0.0100 0.971 0.0146 -AQ4 C16 H18 SINGLE n 1.089 0.0100 0.971 0.0146 -AQ4 C17 H19 SINGLE n 1.082 0.0130 0.936 0.0100 -AQ4 C19 H20 SINGLE n 1.082 0.0130 0.939 0.0106 -AQ4 C20 H21 SINGLE n 1.082 0.0130 0.943 0.0178 -AQ4 C21 H22 SINGLE n 1.082 0.0130 0.937 0.0100 -AQ4 C22 H23 SINGLE n 1.082 0.0130 0.941 0.0168 +AQ4 C11 O2 SINGLE n 1.411 0.0200 1.411 0.0200 +AQ4 O2 C12 SINGLE n 1.413 0.0146 1.413 0.0146 +AQ4 C10 C11 SINGLE n 1.501 0.0100 1.501 0.0100 +AQ4 O1 C10 SINGLE n 1.435 0.0146 1.435 0.0146 +AQ4 C9 O1 SINGLE n 1.356 0.0100 1.356 0.0100 +AQ4 C14 C15 SINGLE n 1.501 0.0100 1.501 0.0100 +AQ4 C15 O4 SINGLE n 1.411 0.0200 1.411 0.0200 +AQ4 C8 C9 DOUBLE y 1.369 0.0100 1.369 0.0100 +AQ4 C9 C13 SINGLE y 1.430 0.0100 1.430 0.0100 +AQ4 O3 C14 SINGLE n 1.435 0.0146 1.435 0.0146 +AQ4 C7 C8 SINGLE y 1.417 0.0100 1.417 0.0100 +AQ4 C13 O3 SINGLE n 1.356 0.0100 1.356 0.0100 +AQ4 C13 C17 DOUBLE y 1.364 0.0100 1.364 0.0100 +AQ4 C5 N1 SINGLE n 1.420 0.0100 1.420 0.0100 +AQ4 N1 C6 SINGLE n 1.363 0.0100 1.363 0.0100 +AQ4 O4 C16 SINGLE n 1.413 0.0146 1.413 0.0146 +AQ4 C5 C20 DOUBLE y 1.390 0.0108 1.390 0.0108 +AQ4 C20 C21 SINGLE y 1.385 0.0100 1.385 0.0100 +AQ4 C4 C5 SINGLE y 1.390 0.0100 1.390 0.0100 +AQ4 C21 C22 DOUBLE y 1.381 0.0100 1.381 0.0100 +AQ4 C3 C4 DOUBLE y 1.398 0.0100 1.398 0.0100 +AQ4 C3 C22 SINGLE y 1.396 0.0100 1.396 0.0100 +AQ4 C2 C3 SINGLE n 1.439 0.0100 1.439 0.0100 +AQ4 C1 C2 TRIPLE n 1.175 0.0200 1.175 0.0200 +AQ4 C6 C7 DOUBLE y 1.437 0.0100 1.437 0.0100 +AQ4 C7 C18 SINGLE y 1.419 0.0100 1.419 0.0100 +AQ4 C6 N3 SINGLE y 1.330 0.0100 1.330 0.0100 +AQ4 C17 C18 SINGLE y 1.411 0.0100 1.411 0.0100 +AQ4 C18 N2 DOUBLE y 1.378 0.0100 1.378 0.0100 +AQ4 C19 N3 DOUBLE y 1.347 0.0100 1.347 0.0100 +AQ4 N2 C19 SINGLE y 1.313 0.0100 1.313 0.0100 +AQ4 C1 H1 SINGLE n 1.044 0.0220 0.943 0.0200 +AQ4 C4 H2 SINGLE n 1.085 0.0150 0.943 0.0181 +AQ4 N1 H3 SINGLE n 1.013 0.0120 0.868 0.0200 +AQ4 C8 H4 SINGLE n 1.085 0.0150 0.941 0.0100 +AQ4 C10 H5 SINGLE n 1.092 0.0100 0.983 0.0200 +AQ4 C10 H6 SINGLE n 1.092 0.0100 0.983 0.0200 +AQ4 C11 H7 SINGLE n 1.092 0.0100 0.982 0.0191 +AQ4 C11 H8 SINGLE n 1.092 0.0100 0.982 0.0191 +AQ4 C12 H9 SINGLE n 1.092 0.0100 0.968 0.0164 +AQ4 C12 H10 SINGLE n 1.092 0.0100 0.968 0.0164 +AQ4 C12 H11 SINGLE n 1.092 0.0100 0.968 0.0164 +AQ4 C14 H12 SINGLE n 1.092 0.0100 0.983 0.0200 +AQ4 C14 H13 SINGLE n 1.092 0.0100 0.983 0.0200 +AQ4 C15 H14 SINGLE n 1.092 0.0100 0.982 0.0191 +AQ4 C15 H15 SINGLE n 1.092 0.0100 0.982 0.0191 +AQ4 C16 H16 SINGLE n 1.092 0.0100 0.968 0.0164 +AQ4 C16 H17 SINGLE n 1.092 0.0100 0.968 0.0164 +AQ4 C16 H18 SINGLE n 1.092 0.0100 0.968 0.0164 +AQ4 C17 H19 SINGLE n 1.085 0.0150 0.940 0.0120 +AQ4 C19 H20 SINGLE n 1.085 0.0150 0.941 0.0105 +AQ4 C20 H21 SINGLE n 1.085 0.0150 0.942 0.0189 +AQ4 C21 H22 SINGLE n 1.085 0.0150 0.944 0.0135 +AQ4 C22 H23 SINGLE n 1.085 0.0150 0.943 0.0163 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -144,95 +202,96 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AQ4 C2 C1 H1 178.126 3.00 -AQ4 C3 C2 C1 178.059 1.50 -AQ4 C4 C3 C22 119.448 1.50 -AQ4 C4 C3 C2 119.652 1.50 -AQ4 C22 C3 C2 120.900 1.50 -AQ4 C5 C4 C3 120.636 1.50 -AQ4 C5 C4 H2 119.481 1.50 -AQ4 C3 C4 H2 119.883 1.50 -AQ4 N1 C5 C20 120.480 3.00 -AQ4 N1 C5 C4 120.285 2.70 -AQ4 C20 C5 C4 119.235 1.50 -AQ4 C5 N1 C6 128.738 2.29 -AQ4 C5 N1 H3 114.026 3.00 -AQ4 C6 N1 H3 117.236 3.00 -AQ4 N1 C6 C7 119.261 1.50 -AQ4 N1 C6 N3 119.348 1.50 -AQ4 C7 C6 N3 121.391 1.50 -AQ4 C8 C7 C6 124.811 1.72 -AQ4 C8 C7 C18 119.179 1.50 -AQ4 C6 C7 C18 116.010 1.50 -AQ4 C9 C8 C7 120.418 1.50 -AQ4 C9 C8 H4 119.568 1.50 -AQ4 C7 C8 H4 120.014 1.50 -AQ4 O1 C9 C8 125.850 1.50 -AQ4 O1 C9 C13 114.183 1.50 -AQ4 C8 C9 C13 119.974 1.50 -AQ4 C10 O1 C9 116.764 1.50 -AQ4 C11 C10 O1 108.191 1.75 -AQ4 C11 C10 H5 110.064 1.50 -AQ4 C11 C10 H6 110.064 1.50 -AQ4 O1 C10 H5 110.038 1.50 -AQ4 O1 C10 H6 110.038 1.50 -AQ4 H5 C10 H6 108.428 1.98 -AQ4 O2 C11 C10 109.888 1.80 -AQ4 O2 C11 H7 109.622 1.50 -AQ4 O2 C11 H8 109.622 1.50 -AQ4 C10 C11 H7 109.651 1.50 -AQ4 C10 C11 H8 109.651 1.50 -AQ4 H7 C11 H8 108.274 1.50 -AQ4 C11 O2 C12 112.505 3.00 -AQ4 O2 C12 H9 109.470 1.50 -AQ4 O2 C12 H10 109.470 1.50 -AQ4 O2 C12 H11 109.470 1.50 -AQ4 H9 C12 H10 109.532 1.53 -AQ4 H9 C12 H11 109.532 1.53 -AQ4 H10 C12 H11 109.532 1.53 -AQ4 C9 C13 O3 114.097 1.50 -AQ4 C9 C13 C17 120.075 1.50 -AQ4 O3 C13 C17 125.828 1.50 -AQ4 C14 O3 C13 116.764 1.50 -AQ4 C15 C14 O3 108.191 1.75 -AQ4 C15 C14 H12 110.064 1.50 -AQ4 C15 C14 H13 110.064 1.50 -AQ4 O3 C14 H12 110.038 1.50 -AQ4 O3 C14 H13 110.038 1.50 -AQ4 H12 C14 H13 108.428 1.98 -AQ4 C14 C15 O4 109.888 1.80 -AQ4 C14 C15 H14 109.651 1.50 -AQ4 C14 C15 H15 109.651 1.50 -AQ4 O4 C15 H14 109.622 1.50 -AQ4 O4 C15 H15 109.622 1.50 -AQ4 H14 C15 H15 108.274 1.50 -AQ4 C15 O4 C16 112.505 3.00 -AQ4 O4 C16 H16 109.470 1.50 -AQ4 O4 C16 H17 109.470 1.50 -AQ4 O4 C16 H18 109.470 1.50 -AQ4 H16 C16 H17 109.532 1.53 -AQ4 H16 C16 H18 109.532 1.53 -AQ4 H17 C16 H18 109.532 1.53 -AQ4 C13 C17 C18 120.372 1.50 -AQ4 C13 C17 H19 119.887 1.50 -AQ4 C18 C17 H19 119.741 1.50 -AQ4 C7 C18 C17 119.983 1.50 -AQ4 C7 C18 N2 121.867 1.50 -AQ4 C17 C18 N2 118.151 1.50 -AQ4 C18 N2 C19 115.257 1.50 -AQ4 N3 C19 N2 128.901 1.50 -AQ4 N3 C19 H20 115.510 1.50 -AQ4 N2 C19 H20 115.589 1.50 -AQ4 C6 N3 C19 116.574 1.50 -AQ4 C5 C20 C21 120.008 1.50 -AQ4 C5 C20 H21 119.871 1.50 -AQ4 C21 C20 H21 120.121 1.50 -AQ4 C20 C21 C22 120.496 1.50 -AQ4 C20 C21 H22 119.656 1.50 -AQ4 C22 C21 H22 119.848 1.50 -AQ4 C21 C22 C3 120.177 1.50 -AQ4 C21 C22 H23 119.883 1.50 -AQ4 C3 C22 H23 119.940 1.50 +AQ4 C2 C1 H1 180.000 3.00 +AQ4 C3 C2 C1 180.000 3.00 +AQ4 C4 C3 C22 119.574 1.50 +AQ4 C4 C3 C2 119.746 1.50 +AQ4 C22 C3 C2 120.671 1.50 +AQ4 C5 C4 C3 120.685 1.50 +AQ4 C5 C4 H2 119.398 1.50 +AQ4 C3 C4 H2 119.917 1.50 +AQ4 N1 C5 C20 122.665 3.00 +AQ4 N1 C5 C4 118.078 3.00 +AQ4 C20 C5 C4 119.256 1.50 +AQ4 C5 N1 C6 128.324 3.00 +AQ4 C5 N1 H3 114.388 3.00 +AQ4 C6 N1 H3 117.288 3.00 +AQ4 N1 C6 C7 119.591 1.50 +AQ4 N1 C6 N3 119.025 1.50 +AQ4 C7 C6 N3 121.384 1.50 +AQ4 C8 C7 C6 124.662 1.50 +AQ4 C8 C7 C18 119.236 1.50 +AQ4 C6 C7 C18 116.102 1.50 +AQ4 C9 C8 C7 120.236 1.50 +AQ4 C9 C8 H4 119.694 1.50 +AQ4 C7 C8 H4 120.069 1.50 +AQ4 O1 C9 C8 125.622 1.50 +AQ4 O1 C9 C13 114.312 1.50 +AQ4 C8 C9 C13 120.066 1.50 +AQ4 C10 O1 C9 116.814 1.50 +AQ4 C11 C10 O1 108.289 3.00 +AQ4 C11 C10 H5 110.010 1.50 +AQ4 C11 C10 H6 110.010 1.50 +AQ4 O1 C10 H5 109.989 1.50 +AQ4 O1 C10 H6 109.989 1.50 +AQ4 H5 C10 H6 108.418 3.00 +AQ4 O2 C11 C10 110.069 3.00 +AQ4 O2 C11 H7 109.650 1.50 +AQ4 O2 C11 H8 109.650 1.50 +AQ4 C10 C11 H7 109.629 1.50 +AQ4 C10 C11 H8 109.629 1.50 +AQ4 H7 C11 H8 108.266 1.87 +AQ4 C11 O2 C12 112.460 3.00 +AQ4 O2 C12 H9 109.428 1.50 +AQ4 O2 C12 H10 109.428 1.50 +AQ4 O2 C12 H11 109.428 1.50 +AQ4 H9 C12 H10 109.526 2.98 +AQ4 H9 C12 H11 109.526 2.98 +AQ4 H10 C12 H11 109.526 2.98 +AQ4 C9 C13 O3 114.223 1.50 +AQ4 C9 C13 C17 120.072 1.50 +AQ4 O3 C13 C17 125.705 1.50 +AQ4 C14 O3 C13 116.814 1.50 +AQ4 C15 C14 O3 108.289 3.00 +AQ4 C15 C14 H12 110.010 1.50 +AQ4 C15 C14 H13 110.010 1.50 +AQ4 O3 C14 H12 109.989 1.50 +AQ4 O3 C14 H13 109.989 1.50 +AQ4 H12 C14 H13 108.418 3.00 +AQ4 C14 C15 O4 110.069 3.00 +AQ4 C14 C15 H14 109.629 1.50 +AQ4 C14 C15 H15 109.629 1.50 +AQ4 O4 C15 H14 109.650 1.50 +AQ4 O4 C15 H15 109.650 1.50 +AQ4 H14 C15 H15 108.266 1.87 +AQ4 C15 O4 C16 112.460 3.00 +AQ4 O4 C16 H16 109.428 1.50 +AQ4 O4 C16 H17 109.428 1.50 +AQ4 O4 C16 H18 109.428 1.50 +AQ4 H16 C16 H17 109.526 2.98 +AQ4 H16 C16 H18 109.526 2.98 +AQ4 H17 C16 H18 109.526 2.98 +AQ4 C13 C17 C18 120.318 1.50 +AQ4 C13 C17 H19 120.093 1.50 +AQ4 C18 C17 H19 119.589 1.50 +AQ4 C7 C18 C17 120.072 1.50 +AQ4 C7 C18 N2 121.655 1.50 +AQ4 C17 C18 N2 118.273 1.50 +AQ4 C18 N2 C19 115.525 1.50 +AQ4 N3 C19 N2 128.604 1.50 +AQ4 N3 C19 H20 115.599 1.50 +AQ4 N2 C19 H20 115.797 1.50 +AQ4 C6 N3 C19 116.730 1.50 +AQ4 C5 C20 C21 119.925 1.50 +AQ4 C5 C20 H21 119.915 1.50 +AQ4 C21 C20 H21 120.160 1.50 +AQ4 C20 C21 C22 120.527 1.50 +AQ4 C20 C21 H22 119.640 1.50 +AQ4 C22 C21 H22 119.833 1.50 +AQ4 C21 C22 C3 120.042 1.50 +AQ4 C21 C22 H23 119.959 1.50 +AQ4 C3 C22 H23 119.999 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -243,93 +302,124 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AQ4 other_tor_3 H1 C1 C2 C3 180.000 10.0 1 -AQ4 sp3_sp3_16 C11 C10 O1 C9 180.000 10.0 3 -AQ4 sp3_sp3_7 O1 C10 C11 O2 180.000 10.0 3 -AQ4 sp3_sp3_1 C10 C11 O2 C12 180.000 10.0 3 -AQ4 sp3_sp3_4 H9 C12 O2 C11 180.000 10.0 3 -AQ4 sp2_sp2_3 C9 C13 O3 C14 180.000 5.0 2 -AQ4 const_15 O3 C13 C17 C18 180.000 10.0 2 -AQ4 sp3_sp3_31 C15 C14 O3 C13 180.000 10.0 3 -AQ4 sp3_sp3_19 O3 C14 C15 O4 180.000 10.0 3 -AQ4 sp3_sp3_28 C14 C15 O4 C16 180.000 10.0 3 -AQ4 sp3_sp3_34 H16 C16 O4 C15 180.000 10.0 3 -AQ4 other_tor_1 C1 C2 C3 C4 90.000 10.0 1 -AQ4 const_17 C13 C17 C18 C7 0.000 10.0 2 -AQ4 const_29 C7 C18 N2 C19 0.000 10.0 2 -AQ4 const_31 N3 C19 N2 C18 0.000 10.0 2 -AQ4 const_33 N2 C19 N3 C6 0.000 10.0 2 -AQ4 const_47 C5 C20 C21 C22 0.000 10.0 2 -AQ4 const_51 C20 C21 C22 C3 0.000 10.0 2 -AQ4 const_56 C21 C22 C3 C2 180.000 10.0 2 -AQ4 const_37 C2 C3 C4 C5 180.000 10.0 2 -AQ4 const_40 C3 C4 C5 N1 180.000 10.0 2 -AQ4 const_44 C21 C20 C5 N1 180.000 10.0 2 -AQ4 sp2_sp2_5 C20 C5 N1 C6 180.000 5.0 2 -AQ4 sp2_sp2_9 C7 C6 N1 C5 180.000 5.0 2 -AQ4 const_60 N1 C6 N3 C19 180.000 10.0 2 -AQ4 const_24 N1 C6 C7 C8 0.000 10.0 2 -AQ4 const_25 C17 C18 C7 C8 0.000 10.0 2 -AQ4 const_sp2_sp2_3 C6 C7 C8 C9 180.000 5.0 2 -AQ4 const_sp2_sp2_6 C7 C8 C9 O1 180.000 5.0 2 -AQ4 sp2_sp2_1 C8 C9 O1 C10 180.000 5.0 2 -AQ4 const_12 O3 C13 C9 O1 0.000 10.0 2 +AQ4 sp2_sp3_1 C11 C10 O1 C9 180.000 20.0 3 +AQ4 sp3_sp3_1 O1 C10 C11 O2 180.000 10.0 3 +AQ4 sp3_sp3_2 C10 C11 O2 C12 180.000 10.0 3 +AQ4 sp3_sp3_3 H9 C12 O2 C11 180.000 10.0 3 +AQ4 sp2_sp2_1 C9 C13 O3 C14 180.000 5.0 2 +AQ4 const_0 O3 C13 C17 C18 180.000 0.0 1 +AQ4 sp2_sp3_2 C15 C14 O3 C13 180.000 20.0 3 +AQ4 sp3_sp3_4 O3 C14 C15 O4 180.000 10.0 3 +AQ4 sp3_sp3_5 C14 C15 O4 C16 180.000 10.0 3 +AQ4 sp3_sp3_6 H16 C16 O4 C15 180.000 10.0 3 +AQ4 const_1 C13 C17 C18 C7 0.000 0.0 1 +AQ4 const_2 C7 C18 N2 C19 0.000 0.0 1 +AQ4 const_3 N3 C19 N2 C18 0.000 0.0 1 +AQ4 const_4 N2 C19 N3 C6 0.000 0.0 1 +AQ4 const_5 C5 C20 C21 C22 0.000 0.0 1 +AQ4 const_6 C20 C21 C22 C3 0.000 0.0 1 +AQ4 const_7 C21 C22 C3 C2 180.000 0.0 1 +AQ4 const_8 C2 C3 C4 C5 180.000 0.0 1 +AQ4 const_9 C3 C4 C5 N1 180.000 0.0 1 +AQ4 const_10 C21 C20 C5 N1 180.000 0.0 1 +AQ4 sp2_sp2_2 C20 C5 N1 C6 180.000 5.0 2 +AQ4 sp2_sp2_3 C7 C6 N1 C5 180.000 5.0 2 +AQ4 const_11 N1 C6 N3 C19 180.000 0.0 1 +AQ4 const_12 N1 C6 C7 C8 0.000 0.0 1 +AQ4 const_13 C17 C18 C7 C8 0.000 0.0 1 +AQ4 const_14 C6 C7 C8 C9 180.000 0.0 1 +AQ4 const_15 C7 C8 C9 O1 180.000 0.0 1 +AQ4 sp2_sp2_4 C8 C9 O1 C10 180.000 5.0 2 +AQ4 const_16 O3 C13 C9 O1 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -AQ4 plan-1 C13 0.020 -AQ4 plan-1 C17 0.020 -AQ4 plan-1 C18 0.020 -AQ4 plan-1 C19 0.020 -AQ4 plan-1 C6 0.020 -AQ4 plan-1 C7 0.020 -AQ4 plan-1 C8 0.020 -AQ4 plan-1 C9 0.020 -AQ4 plan-1 H19 0.020 -AQ4 plan-1 H20 0.020 -AQ4 plan-1 H4 0.020 -AQ4 plan-1 N1 0.020 -AQ4 plan-1 N2 0.020 -AQ4 plan-1 N3 0.020 -AQ4 plan-1 O1 0.020 -AQ4 plan-1 O3 0.020 -AQ4 plan-2 C2 0.020 -AQ4 plan-2 C20 0.020 -AQ4 plan-2 C21 0.020 -AQ4 plan-2 C22 0.020 -AQ4 plan-2 C3 0.020 -AQ4 plan-2 C4 0.020 -AQ4 plan-2 C5 0.020 -AQ4 plan-2 H2 0.020 -AQ4 plan-2 H21 0.020 -AQ4 plan-2 H22 0.020 -AQ4 plan-2 H23 0.020 -AQ4 plan-2 N1 0.020 -AQ4 plan-3 C5 0.020 -AQ4 plan-3 C6 0.020 -AQ4 plan-3 H3 0.020 -AQ4 plan-3 N1 0.020 +AQ4 plan-1 C13 0.020 +AQ4 plan-1 C17 0.020 +AQ4 plan-1 C18 0.020 +AQ4 plan-1 C6 0.020 +AQ4 plan-1 C7 0.020 +AQ4 plan-1 C8 0.020 +AQ4 plan-1 C9 0.020 +AQ4 plan-1 H19 0.020 +AQ4 plan-1 H4 0.020 +AQ4 plan-1 N2 0.020 +AQ4 plan-1 O1 0.020 +AQ4 plan-1 O3 0.020 +AQ4 plan-2 C17 0.020 +AQ4 plan-2 C18 0.020 +AQ4 plan-2 C19 0.020 +AQ4 plan-2 C6 0.020 +AQ4 plan-2 C7 0.020 +AQ4 plan-2 C8 0.020 +AQ4 plan-2 H20 0.020 +AQ4 plan-2 N1 0.020 +AQ4 plan-2 N2 0.020 +AQ4 plan-2 N3 0.020 +AQ4 plan-3 C2 0.020 +AQ4 plan-3 C20 0.020 +AQ4 plan-3 C21 0.020 +AQ4 plan-3 C22 0.020 +AQ4 plan-3 C3 0.020 +AQ4 plan-3 C4 0.020 +AQ4 plan-3 C5 0.020 +AQ4 plan-3 H2 0.020 +AQ4 plan-3 H21 0.020 +AQ4 plan-3 H22 0.020 +AQ4 plan-3 H23 0.020 +AQ4 plan-3 N1 0.020 +AQ4 plan-4 C5 0.020 +AQ4 plan-4 C6 0.020 +AQ4 plan-4 H3 0.020 +AQ4 plan-4 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +AQ4 ring-1 C7 YES +AQ4 ring-1 C8 YES +AQ4 ring-1 C9 YES +AQ4 ring-1 C13 YES +AQ4 ring-1 C17 YES +AQ4 ring-1 C18 YES +AQ4 ring-2 C6 YES +AQ4 ring-2 C7 YES +AQ4 ring-2 C18 YES +AQ4 ring-2 N2 YES +AQ4 ring-2 C19 YES +AQ4 ring-2 N3 YES +AQ4 ring-3 C3 YES +AQ4 ring-3 C4 YES +AQ4 ring-3 C5 YES +AQ4 ring-3 C20 YES +AQ4 ring-3 C21 YES +AQ4 ring-3 C22 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -AQ4 SMILES ACDLabs 12.01 n2c1c(cc(OCCOC)c(OCCOC)c1)c(nc2)Nc3cc(C#C)ccc3 -AQ4 InChI InChI 1.03 InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) -AQ4 InChIKey InChI 1.03 AAKJLRGGTJKAMG-UHFFFAOYSA-N -AQ4 SMILES_CANONICAL CACTVS 3.370 COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC -AQ4 SMILES CACTVS 3.370 COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC -AQ4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 COCCOc1cc2c(cc1OCCOC)ncnc2Nc3cccc(c3)C#C -AQ4 SMILES "OpenEye OEToolkits" 1.7.6 COCCOc1cc2c(cc1OCCOC)ncnc2Nc3cccc(c3)C#C +AQ4 SMILES ACDLabs 12.01 "n2c1c(cc(OCCOC)c(OCCOC)c1)c(nc2)Nc3cc(C#C)ccc3" +AQ4 InChI InChI 1.03 "InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)" +AQ4 InChIKey InChI 1.03 AAKJLRGGTJKAMG-UHFFFAOYSA-N +AQ4 SMILES_CANONICAL CACTVS 3.370 "COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC" +AQ4 SMILES CACTVS 3.370 "COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC" +AQ4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COCCOc1cc2c(cc1OCCOC)ncnc2Nc3cccc(c3)C#C" +AQ4 SMILES "OpenEye OEToolkits" 1.7.6 "COCCOc1cc2c(cc1OCCOC)ncnc2Nc3cccc(c3)C#C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -AQ4 acedrg 243 "dictionary generator" -AQ4 acedrg_database 11 "data source" -AQ4 rdkit 2017.03.2 "Chemoinformatics tool" -AQ4 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AQ4 acedrg 326 "dictionary generator" +AQ4 acedrg_database 12 "data source" +AQ4 rdkit 2023.03.3 "Chemoinformatics tool" +AQ4 servalcat 0.4.120 'optimization tool' diff --git a/a/AS7.cif b/a/AS7.cif index 26cc7c870..65eab95e8 100644 --- a/a/AS7.cif +++ b/a/AS7.cif @@ -7,91 +7,128 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AS7 AS7 N4-(4-cyanobenzyl)-L-asparagine NON-POLYMER 31 18 . +AS7 AS7 "N4-(4-cyanobenzyl)-L-asparagine" NON-POLYMER 31 18 . data_comp_AS7 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AS7 C C C 0 16.700 -13.624 22.604 -AS7 N N NT3 1 17.590 -15.729 23.550 -AS7 O O O 0 15.674 -13.754 23.304 -AS7 C1 C CH2 0 14.634 -18.574 21.880 -AS7 C2 C CR6 0 14.283 -18.909 23.312 -AS7 C3 C CR16 0 13.031 -19.435 23.613 -AS7 C4 C CR16 0 12.682 -19.756 24.902 -AS7 C5 C CR6 0 13.590 -19.560 25.934 -AS7 C6 C CR16 0 14.848 -19.040 25.658 -AS7 C7 C CR16 0 15.188 -18.721 24.353 -AS7 C8 C CSP 0 13.228 -19.895 27.288 -AS7 N9 N NSP 0 12.924 -20.191 28.358 -AS7 CA C CH1 0 17.525 -14.887 22.322 -AS7 CB C CH2 0 16.976 -15.654 21.113 -AS7 CG C C 0 15.681 -16.381 21.394 -AS7 OD1 O O 0 14.608 -15.784 21.321 -AS7 ND2 N NH1 0 15.782 -17.668 21.733 -AS7 OXT O OC -1 17.114 -12.555 22.113 -AS7 H H H 0 17.861 -16.573 23.338 -AS7 H2 H H 0 16.773 -15.774 23.955 -AS7 H5 H H 0 18.186 -15.372 24.138 -AS7 H1 H H 0 13.849 -18.179 21.447 -AS7 H1A H H 0 14.838 -19.408 21.408 -AS7 H3 H H 0 12.408 -19.571 22.918 -AS7 H4 H H 0 11.828 -20.107 25.081 -AS7 H6 H H 0 15.470 -18.904 26.351 -AS7 H7 H H 0 16.043 -18.370 24.174 -AS7 HA H H 0 18.445 -14.609 22.099 -AS7 HB H H 0 17.650 -16.300 20.817 -AS7 HBA H H 0 16.828 -15.021 20.380 -AS7 HND2 H H 0 16.578 -17.995 21.884 +AS7 C C C C 0 -0.804 0.598 1.852 +AS7 N N N NT3 1 -2.899 1.863 2.171 +AS7 O O O O 0 -0.189 1.268 2.715 +AS7 C1 C1 C CH2 0 1.454 0.989 -1.871 +AS7 C2 C2 C CR6 0 1.533 -0.468 -1.484 +AS7 C3 C3 C CR16 0 0.772 -1.427 -2.143 +AS7 C4 C4 C CR16 0 0.835 -2.750 -1.785 +AS7 C5 C5 C CR6 0 1.662 -3.145 -0.746 +AS7 C6 C6 C CR16 0 2.423 -2.206 -0.070 +AS7 C7 C7 C CR16 0 2.352 -0.876 -0.438 +AS7 C8 C8 C CSP 0 1.731 -4.533 -0.368 +AS7 N9 N9 N NSP 0 1.785 -5.634 -0.067 +AS7 CA CA C CH1 0 -1.991 1.270 1.145 +AS7 CB CB C CH2 0 -1.546 2.301 0.107 +AS7 CG CG C C 0 -0.780 1.669 -1.036 +AS7 OD1 OD1 O O 0 -1.395 1.145 -1.977 +AS7 ND2 ND2 N NH1 0 0.556 1.721 -0.983 +AS7 OXT OXT O OC -1 -0.532 -0.577 1.516 +AS7 H H H H 0 -3.615 2.255 1.787 +AS7 H2 H2 H H 0 -2.462 2.474 2.670 +AS7 H5 H5 H H 0 -3.198 1.211 2.719 +AS7 H1 H1 H H 0 1.137 1.071 -2.797 +AS7 H1A H1A H H 0 2.350 1.388 -1.822 +AS7 H3 H3 H H 0 0.207 -1.164 -2.852 +AS7 H4 H4 H H 0 0.315 -3.387 -2.248 +AS7 H6 H6 H H 0 2.988 -2.468 0.638 +AS7 H7 H7 H H 0 2.872 -0.237 0.022 +AS7 HA HA H H 0 -2.495 0.574 0.665 +AS7 HB HB H H 0 -0.988 2.975 0.543 +AS7 HBA HBA H H 0 -2.336 2.752 -0.252 +AS7 HND2 HND2 H H 0 0.958 2.234 -0.380 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AS7 C C(CCHN)(O)2 +AS7 N N(CCCH)(H)3 +AS7 O O(CCO) +AS7 C1 C(C[6a]C[6a]2)(NCH)(H)2 +AS7 C2 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +AS7 C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +AS7 C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +AS7 C5 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +AS7 C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +AS7 C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +AS7 C8 C(C[6a]C[6a]2)(N) +AS7 N9 N(CC[6a]) +AS7 CA C(CCHH)(NH3)(COO)(H) +AS7 CB C(CCHN)(CNO)(H)2 +AS7 CG C(CCHH)(NCH)(O) +AS7 OD1 O(CCN) +AS7 ND2 N(CC[6a]HH)(CCO)(H) +AS7 OXT O(CCO) +AS7 H H(NCHH) +AS7 H2 H(NCHH) +AS7 H5 H(NCHH) +AS7 H1 H(CC[6a]HN) +AS7 H1A H(CC[6a]HN) +AS7 H3 H(C[6a]C[6a]2) +AS7 H4 H(C[6a]C[6a]2) +AS7 H6 H(C[6a]C[6a]2) +AS7 H7 H(C[6a]C[6a]2) +AS7 HA H(CCCN) +AS7 HB H(CCCH) +AS7 HBA H(CCCH) +AS7 HND2 H(NCC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AS7 C O DOUBLE n 1.247 0.0187 1.247 0.0187 +AS7 C O DOUBLE n 1.251 0.0183 1.251 0.0183 AS7 C CA SINGLE n 1.533 0.0100 1.533 0.0100 -AS7 C OXT SINGLE n 1.247 0.0187 1.247 0.0187 -AS7 N CA SINGLE n 1.488 0.0100 1.488 0.0100 -AS7 C1 C2 SINGLE n 1.508 0.0100 1.508 0.0100 -AS7 C1 ND2 SINGLE n 1.455 0.0186 1.455 0.0186 -AS7 C2 C3 DOUBLE y 1.386 0.0100 1.386 0.0100 -AS7 C2 C7 SINGLE y 1.386 0.0100 1.386 0.0100 -AS7 C3 C4 SINGLE y 1.369 0.0100 1.369 0.0100 -AS7 C4 C5 DOUBLE y 1.386 0.0100 1.386 0.0100 -AS7 C5 C6 SINGLE y 1.386 0.0100 1.386 0.0100 -AS7 C5 C8 SINGLE n 1.441 0.0112 1.441 0.0112 -AS7 C6 C7 DOUBLE y 1.383 0.0100 1.383 0.0100 -AS7 C8 N9 TRIPLE n 1.149 0.0200 1.149 0.0200 -AS7 CA CB SINGLE n 1.531 0.0107 1.531 0.0107 -AS7 CB CG SINGLE n 1.508 0.0116 1.508 0.0116 -AS7 CG OD1 DOUBLE n 1.229 0.0102 1.229 0.0102 -AS7 CG ND2 SINGLE n 1.329 0.0100 1.329 0.0100 -AS7 N H SINGLE n 1.036 0.0160 0.911 0.0200 -AS7 N H2 SINGLE n 1.036 0.0160 0.911 0.0200 -AS7 N H5 SINGLE n 1.036 0.0160 0.911 0.0200 -AS7 C1 H1 SINGLE n 1.089 0.0100 0.980 0.0169 -AS7 C1 H1A SINGLE n 1.089 0.0100 0.980 0.0169 -AS7 C3 H3 SINGLE n 1.082 0.0130 0.943 0.0173 -AS7 C4 H4 SINGLE n 1.082 0.0130 0.941 0.0168 -AS7 C6 H6 SINGLE n 1.082 0.0130 0.941 0.0168 -AS7 C7 H7 SINGLE n 1.082 0.0130 0.943 0.0173 -AS7 CA HA SINGLE n 1.089 0.0100 0.986 0.0200 -AS7 CB HB SINGLE n 1.089 0.0100 0.979 0.0159 -AS7 CB HBA SINGLE n 1.089 0.0100 0.979 0.0159 -AS7 ND2 HND2 SINGLE n 1.016 0.0100 0.873 0.0200 +AS7 C OXT SINGLE n 1.251 0.0183 1.251 0.0183 +AS7 N CA SINGLE n 1.490 0.0100 1.490 0.0100 +AS7 C1 C2 SINGLE n 1.509 0.0100 1.509 0.0100 +AS7 C1 ND2 SINGLE n 1.457 0.0115 1.457 0.0115 +AS7 C2 C3 DOUBLE y 1.389 0.0100 1.389 0.0100 +AS7 C2 C7 SINGLE y 1.389 0.0100 1.389 0.0100 +AS7 C3 C4 SINGLE y 1.372 0.0100 1.372 0.0100 +AS7 C4 C5 DOUBLE y 1.386 0.0113 1.386 0.0113 +AS7 C5 C6 SINGLE y 1.386 0.0113 1.386 0.0113 +AS7 C5 C8 SINGLE n 1.440 0.0107 1.440 0.0107 +AS7 C6 C7 DOUBLE y 1.382 0.0100 1.382 0.0100 +AS7 C8 N9 TRIPLE n 1.143 0.0104 1.143 0.0104 +AS7 CA CB SINGLE n 1.525 0.0100 1.525 0.0100 +AS7 CB CG SINGLE n 1.511 0.0100 1.511 0.0100 +AS7 CG OD1 DOUBLE n 1.234 0.0183 1.234 0.0183 +AS7 CG ND2 SINGLE n 1.330 0.0100 1.330 0.0100 +AS7 N H SINGLE n 1.018 0.0520 0.902 0.0102 +AS7 N H2 SINGLE n 1.018 0.0520 0.902 0.0102 +AS7 N H5 SINGLE n 1.018 0.0520 0.902 0.0102 +AS7 C1 H1 SINGLE n 1.092 0.0100 0.981 0.0141 +AS7 C1 H1A SINGLE n 1.092 0.0100 0.981 0.0141 +AS7 C3 H3 SINGLE n 1.085 0.0150 0.944 0.0143 +AS7 C4 H4 SINGLE n 1.085 0.0150 0.943 0.0163 +AS7 C6 H6 SINGLE n 1.085 0.0150 0.943 0.0163 +AS7 C7 H7 SINGLE n 1.085 0.0150 0.944 0.0143 +AS7 CA HA SINGLE n 1.092 0.0100 0.984 0.0200 +AS7 CB HB SINGLE n 1.092 0.0100 0.978 0.0143 +AS7 CB HBA SINGLE n 1.092 0.0100 0.978 0.0143 +AS7 ND2 HND2 SINGLE n 1.013 0.0120 0.885 0.0200 loop_ _chem_comp_angle.comp_id @@ -100,58 +137,58 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AS7 O C CA 117.124 1.50 -AS7 O C OXT 125.752 1.50 -AS7 CA C OXT 117.124 1.50 -AS7 CA N H 110.062 1.93 -AS7 CA N H2 110.062 1.93 -AS7 CA N H5 110.062 1.93 -AS7 H N H2 109.028 2.41 -AS7 H N H5 109.028 2.41 -AS7 H2 N H5 109.028 2.41 -AS7 C2 C1 ND2 113.142 1.52 -AS7 C2 C1 H1 109.073 1.50 -AS7 C2 C1 H1A 109.073 1.50 -AS7 ND2 C1 H1 108.921 1.50 -AS7 ND2 C1 H1A 108.921 1.50 -AS7 H1 C1 H1A 107.860 1.50 -AS7 C1 C2 C3 120.744 1.50 -AS7 C1 C2 C7 120.744 1.50 -AS7 C3 C2 C7 118.513 1.50 -AS7 C2 C3 C4 120.926 1.50 -AS7 C2 C3 H3 119.523 1.50 -AS7 C4 C3 H3 119.551 1.50 -AS7 C3 C4 C5 119.789 1.50 -AS7 C3 C4 H4 119.843 1.50 -AS7 C5 C4 H4 120.368 1.50 -AS7 C4 C5 C6 120.058 1.50 -AS7 C4 C5 C8 119.971 1.50 -AS7 C6 C5 C8 119.971 1.50 -AS7 C5 C6 C7 119.789 1.50 -AS7 C5 C6 H6 120.368 1.50 -AS7 C7 C6 H6 119.843 1.50 -AS7 C2 C7 C6 120.926 1.50 -AS7 C2 C7 H7 119.523 1.50 -AS7 C6 C7 H7 119.551 1.50 -AS7 C5 C8 N9 177.968 1.50 -AS7 C CA N 109.241 1.50 -AS7 C CA CB 111.540 2.60 -AS7 C CA HA 108.824 1.50 -AS7 N CA CB 111.766 1.50 -AS7 N CA HA 108.487 1.50 -AS7 CB CA HA 107.983 1.50 -AS7 CA CB CG 112.799 1.50 -AS7 CA CB HB 108.904 1.50 -AS7 CA CB HBA 108.904 1.50 -AS7 CG CB HB 108.972 1.50 -AS7 CG CB HBA 108.972 1.50 -AS7 HB CB HBA 108.069 1.50 -AS7 CB CG OD1 121.043 1.50 -AS7 CB CG ND2 116.245 1.50 -AS7 OD1 CG ND2 122.712 1.50 -AS7 C1 ND2 CG 122.517 1.50 -AS7 C1 ND2 HND2 118.610 1.50 -AS7 CG ND2 HND2 118.873 1.94 +AS7 O C CA 117.148 1.60 +AS7 O C OXT 125.704 1.50 +AS7 CA C OXT 117.148 1.60 +AS7 CA N H 109.990 3.00 +AS7 CA N H2 109.990 3.00 +AS7 CA N H5 109.990 3.00 +AS7 H N H2 109.032 3.00 +AS7 H N H5 109.032 3.00 +AS7 H2 N H5 109.032 3.00 +AS7 C2 C1 ND2 113.098 2.90 +AS7 C2 C1 H1 109.042 1.50 +AS7 C2 C1 H1A 109.042 1.50 +AS7 ND2 C1 H1 108.941 1.50 +AS7 ND2 C1 H1A 108.941 1.50 +AS7 H1 C1 H1A 107.905 1.50 +AS7 C1 C2 C3 120.719 1.67 +AS7 C1 C2 C7 120.719 1.67 +AS7 C3 C2 C7 118.562 1.50 +AS7 C2 C3 C4 120.913 1.50 +AS7 C2 C3 H3 119.530 1.50 +AS7 C4 C3 H3 119.557 1.50 +AS7 C3 C4 C5 119.763 1.50 +AS7 C3 C4 H4 119.880 1.50 +AS7 C5 C4 H4 120.357 1.50 +AS7 C4 C5 C6 120.087 1.50 +AS7 C4 C5 C8 119.957 1.50 +AS7 C6 C5 C8 119.957 1.50 +AS7 C5 C6 C7 119.763 1.50 +AS7 C5 C6 H6 120.357 1.50 +AS7 C7 C6 H6 119.880 1.50 +AS7 C2 C7 C6 120.913 1.50 +AS7 C2 C7 H7 119.530 1.50 +AS7 C6 C7 H7 119.557 1.50 +AS7 C5 C8 N9 180.000 3.00 +AS7 C CA N 109.258 1.50 +AS7 C CA CB 111.904 3.00 +AS7 C CA HA 108.774 1.79 +AS7 N CA CB 111.558 1.50 +AS7 N CA HA 108.387 1.58 +AS7 CB CA HA 107.748 1.50 +AS7 CA CB CG 112.128 1.50 +AS7 CA CB HB 109.177 1.50 +AS7 CA CB HBA 109.177 1.50 +AS7 CG CB HB 109.026 1.50 +AS7 CG CB HBA 109.026 1.50 +AS7 HB CB HBA 108.039 1.50 +AS7 CB CG OD1 121.190 1.50 +AS7 CB CG ND2 116.212 2.17 +AS7 OD1 CG ND2 122.598 1.50 +AS7 C1 ND2 CG 122.965 2.13 +AS7 C1 ND2 HND2 118.591 3.00 +AS7 CG ND2 HND2 118.443 2.87 loop_ _chem_comp_tor.comp_id @@ -163,20 +200,19 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AS7 chi1 N CA CB CG 60.000 10.00 3 -AS7 chi2 CA CB CG ND2 -120.000 10.00 6 -AS7 sp2_sp3_7 C3 C2 C1 H1 150.000 10.00 6 -AS7 const_sp2_sp2_1 C7 C2 C3 C4 0.000 10.00 2 -AS7 const_21 C3 C2 C7 C6 0.000 10.00 2 -AS7 const_sp2_sp2_5 C2 C3 C4 C5 0.000 10.00 2 -AS7 const_sp2_sp2_9 C3 C4 C5 C6 0.000 10.00 2 -AS7 const_13 C4 C5 C6 C7 0.000 10.00 2 -AS7 const_17 C5 C6 C7 C2 0.000 10.00 2 -AS7 other_tor_1 N9 C8 C5 C4 90.000 10.00 1 -AS7 sp3_sp3_1 C CA N H 180.000 10.00 3 -AS7 sp2_sp2_1 CB CG ND2 C1 180.000 5.00 2 -AS7 sp2_sp3_1 O C CA N 0.000 10.00 6 -AS7 sp2_sp3_13 CG ND2 C1 H1 0.000 10.00 6 +AS7 chi1 N CA CB CG -60.000 10.0 3 +AS7 chi2 CA CB CG ND2 180.000 20.0 6 +AS7 sp2_sp3_1 C3 C2 C1 H1 150.000 20.0 6 +AS7 const_0 C7 C2 C3 C4 0.000 0.0 1 +AS7 const_1 C3 C2 C7 C6 0.000 0.0 1 +AS7 const_2 C2 C3 C4 C5 0.000 0.0 1 +AS7 const_3 C3 C4 C5 C6 0.000 0.0 1 +AS7 const_4 C4 C5 C6 C7 0.000 0.0 1 +AS7 const_5 C5 C6 C7 C2 0.000 0.0 1 +AS7 sp3_sp3_1 C CA N H 180.000 10.0 3 +AS7 sp2_sp2_1 CB CG ND2 C1 180.000 5.0 2 +AS7 sp2_sp3_2 O C CA N 0.000 20.0 6 +AS7 sp2_sp3_3 CG ND2 C1 H1 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -218,29 +254,41 @@ AS7 plan-4 CG 0.020 AS7 plan-4 HND2 0.020 AS7 plan-4 ND2 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +AS7 ring-1 C2 YES +AS7 ring-1 C3 YES +AS7 ring-1 C4 YES +AS7 ring-1 C5 YES +AS7 ring-1 C6 YES +AS7 ring-1 C7 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -AS7 SMILES ACDLabs 12.01 O=C(O)C(N)CC(=O)NCc1ccc(C#N)cc1 -AS7 InChI InChI 1.03 InChI=1S/C12H13N3O3/c13-6-8-1-3-9(4-2-8)7-15-11(16)5-10(14)12(17)18/h1-4,10H,5,7,14H2,(H,15,16)(H,17,18)/t10-/m0/s1 +AS7 SMILES ACDLabs 12.01 "O=C(O)C(N)CC(=O)NCc1ccc(C#N)cc1" +AS7 InChI InChI 1.03 "InChI=1S/C12H13N3O3/c13-6-8-1-3-9(4-2-8)7-15-11(16)5-10(14)12(17)18/h1-4,10H,5,7,14H2,(H,15,16)(H,17,18)/t10-/m0/s1" AS7 InChIKey InChI 1.03 ZRGFVKOBJUGWGG-JTQLQIEISA-N -AS7 SMILES_CANONICAL CACTVS 3.370 N[C@@H](CC(=O)NCc1ccc(cc1)C#N)C(O)=O -AS7 SMILES CACTVS 3.370 N[CH](CC(=O)NCc1ccc(cc1)C#N)C(O)=O -AS7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 c1cc(ccc1CNC(=O)C[C@@H](C(=O)O)N)C#N -AS7 SMILES "OpenEye OEToolkits" 1.7.2 c1cc(ccc1CNC(=O)CC(C(=O)O)N)C#N +AS7 SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CC(=O)NCc1ccc(cc1)C#N)C(O)=O" +AS7 SMILES CACTVS 3.370 "N[CH](CC(=O)NCc1ccc(cc1)C#N)C(O)=O" +AS7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(ccc1CNC(=O)C[C@@H](C(=O)O)N)C#N" +AS7 SMILES "OpenEye OEToolkits" 1.7.2 "c1cc(ccc1CNC(=O)CC(C(=O)O)N)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -AS7 acedrg 234 "dictionary generator" -AS7 acedrg_database 11 "data source" -AS7 rdkit 2017.03.2 "Chemoinformatics tool" -AS7 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AS7 acedrg 326 "dictionary generator" +AS7 acedrg_database 12 "data source" +AS7 rdkit 2023.03.3 "Chemoinformatics tool" +AS7 servalcat 0.4.120 'optimization tool' loop_ _chem_comp_alias.comp_id diff --git a/a/AT6.cif b/a/AT6.cif index eece29f91..18af2c5a8 100644 --- a/a/AT6.cif +++ b/a/AT6.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,104 +7,148 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AT6 AT6 N-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-4-CYANOBENZAMIDE NON-POLYMER 37 21 . -# +AT6 AT6 "N-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-4-CYANOBENZAMIDE" NON-POLYMER 37 21 . + data_comp_AT6 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AT6 C2 C CR6 0 126.762 113.280 93.797 -AT6 C1 C CR16 0 125.947 114.280 94.305 -AT6 C6 C CR6 0 125.900 115.527 93.651 -AT6 N5 N NRD6 0 126.630 115.772 92.540 -AT6 C4 C CR6 0 127.424 114.796 92.046 -AT6 C3 C CR16 0 127.507 113.550 92.653 -AT6 C10 C CH2 0 128.210 115.137 90.810 -AT6 C11 C CH2 0 127.437 114.873 89.525 -AT6 N12 N NH1 0 128.212 115.220 88.334 -AT6 C24 C C 0 128.495 116.484 87.992 -AT6 O25 O O 0 128.038 117.446 88.613 -AT6 C26 C CR6 0 129.433 116.711 86.836 -AT6 C27 C CR16 0 129.227 117.803 86.000 -AT6 C28 C CR16 0 130.078 118.051 84.932 -AT6 C29 C CR6 0 131.154 117.205 84.696 -AT6 C30 C CR16 0 131.373 116.116 85.530 -AT6 C31 C CR16 0 130.520 115.879 86.594 -AT6 C32 C CSP 0 132.041 117.456 83.588 -AT6 N33 N NSP 0 132.779 117.664 82.732 -AT6 N7 N NH2 0 125.125 116.518 94.111 -AT6 C9 C CH3 0 126.834 111.932 94.475 -AT6 H1 H H 0 125.432 114.122 95.079 -AT6 H3 H H 0 128.067 112.882 92.294 -AT6 H101 H H 0 129.036 114.605 90.798 -AT6 H102 H H 0 128.464 116.084 90.844 -AT6 H111 H H 0 126.610 115.392 89.534 -AT6 H112 H H 0 127.199 113.926 89.484 -AT6 HN12 H H 0 128.475 114.566 87.819 -AT6 H27 H H 0 128.500 118.379 86.154 -AT6 H28 H H 0 129.922 118.790 84.371 -AT6 H30 H H 0 132.101 115.539 85.376 -AT6 H31 H H 0 130.675 115.139 87.154 -AT6 HN71 H H 0 125.135 117.303 93.717 -AT6 HN72 H H 0 124.608 116.380 94.807 -AT6 H91 H H 0 127.436 111.350 93.983 -AT6 H92 H H 0 125.949 111.533 94.499 -AT6 H93 H H 0 127.162 112.042 95.382 +AT6 C2 C2 C CR6 0 126.719 113.292 93.835 +AT6 C1 C1 C CR16 0 125.894 114.291 94.313 +AT6 C6 C6 C CR6 0 125.870 115.547 93.654 +AT6 N5 N5 N N20 0 126.639 115.788 92.571 +AT6 C4 C4 C CR6 0 127.447 114.810 92.110 +AT6 C3 C3 C CR16 0 127.502 113.570 92.721 +AT6 C10 C10 C CH2 0 128.275 115.149 90.897 +AT6 C11 C11 C CH2 0 127.567 114.853 89.585 +AT6 N12 N12 N NH1 0 128.368 115.193 88.409 +AT6 C24 C24 C C 0 128.454 116.431 87.882 +AT6 O25 O25 O O 0 127.790 117.369 88.339 +AT6 C26 C26 C CR6 0 129.432 116.677 86.750 +AT6 C27 C27 C CR16 0 129.324 117.875 86.051 +AT6 C28 C28 C CR16 0 130.179 118.181 85.014 +AT6 C29 C29 C CR6 0 131.191 117.299 84.671 +AT6 C30 C30 C CR16 0 131.332 116.110 85.367 +AT6 C31 C31 C CR16 0 130.466 115.812 86.401 +AT6 C32 C32 C CSP 0 132.092 117.617 83.593 +AT6 N33 N33 N NSP 0 132.808 117.869 82.739 +AT6 N7 N7 N NH2 0 125.087 116.557 94.069 +AT6 C9 C9 C CH3 0 126.773 111.947 94.510 +AT6 H1 H1 H H 0 125.350 114.140 95.067 +AT6 H3 H3 H H 0 128.074 112.905 92.376 +AT6 H101 H101 H H 0 129.115 114.638 90.924 +AT6 H102 H102 H H 0 128.505 116.105 90.921 +AT6 H111 H111 H H 0 126.726 115.347 89.556 +AT6 H112 H112 H H 0 127.353 113.901 89.551 +AT6 HN12 HN12 H H 0 128.759 114.514 88.046 +AT6 H27 H27 H H 0 128.638 118.481 86.266 +AT6 H28 H28 H H 0 130.076 118.992 84.545 +AT6 H30 H30 H H 0 132.017 115.504 85.140 +AT6 H31 H31 H H 0 130.575 115.001 86.863 +AT6 HN71 HN71 H H 0 125.093 117.323 93.643 +AT6 HN72 HN72 H H 0 124.566 116.456 94.768 +AT6 H91 H91 H H 0 127.004 111.261 93.860 +AT6 H92 H92 H H 0 125.905 111.738 94.897 +AT6 H93 H93 H H 0 127.443 111.963 95.213 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AT6 C2 C[6a](C[6a]C[6a]H)2(CH3){1|C<4>,1|N<2>,1|N<3>} +AT6 C1 C[6a](C[6a]C[6a]C)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>} +AT6 C6 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHH){1|C<3>,2|C<4>} +AT6 N5 N[6a](C[6a]C[6a]C)(C[6a]C[6a]N){1|C<3>,2|H<1>} +AT6 C4 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,1|C<4>,1|N<3>} +AT6 C3 C[6a](C[6a]C[6a]C)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +AT6 C10 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +AT6 C11 C(CC[6a]HH)(NCH)(H)2 +AT6 N12 N(CC[6a]O)(CCHH)(H) +AT6 C24 C(C[6a]C[6a]2)(NCH)(O) +AT6 O25 O(CC[6a]N) +AT6 C26 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +AT6 C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +AT6 C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +AT6 C29 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +AT6 C30 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +AT6 C31 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +AT6 C32 C(C[6a]C[6a]2)(N) +AT6 N33 N(CC[6a]) +AT6 N7 N(C[6a]C[6a]N[6a])(H)2 +AT6 C9 C(C[6a]C[6a]2)(H)3 +AT6 H1 H(C[6a]C[6a]2) +AT6 H3 H(C[6a]C[6a]2) +AT6 H101 H(CC[6a]CH) +AT6 H102 H(CC[6a]CH) +AT6 H111 H(CCHN) +AT6 H112 H(CCHN) +AT6 HN12 H(NCC) +AT6 H27 H(C[6a]C[6a]2) +AT6 H28 H(C[6a]C[6a]2) +AT6 H30 H(C[6a]C[6a]2) +AT6 H31 H(C[6a]C[6a]2) +AT6 HN71 H(NC[6a]H) +AT6 HN72 H(NC[6a]H) +AT6 H91 H(CC[6a]HH) +AT6 H92 H(CC[6a]HH) +AT6 H93 H(CC[6a]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AT6 C2 C1 DOUBLE y 1.383 0.0100 1.383 0.0100 -AT6 C2 C3 SINGLE y 1.388 0.0100 1.388 0.0100 -AT6 C2 C9 SINGLE n 1.509 0.0144 1.509 0.0144 -AT6 C1 C6 SINGLE y 1.398 0.0169 1.398 0.0169 -AT6 C6 N5 DOUBLE y 1.343 0.0133 1.343 0.0133 -AT6 C6 N7 SINGLE n 1.335 0.0166 1.335 0.0166 -AT6 N5 C4 SINGLE y 1.347 0.0100 1.347 0.0100 -AT6 C4 C3 DOUBLE y 1.378 0.0181 1.378 0.0181 -AT6 C4 C10 SINGLE n 1.504 0.0100 1.504 0.0100 -AT6 C10 C11 SINGLE n 1.521 0.0100 1.521 0.0100 -AT6 C11 N12 SINGLE n 1.460 0.0104 1.460 0.0104 -AT6 N12 C24 SINGLE n 1.333 0.0111 1.333 0.0111 -AT6 C24 O25 DOUBLE n 1.230 0.0114 1.230 0.0114 -AT6 C24 C26 SINGLE n 1.502 0.0100 1.502 0.0100 -AT6 C26 C27 DOUBLE y 1.385 0.0100 1.385 0.0100 -AT6 C26 C31 SINGLE y 1.385 0.0100 1.385 0.0100 -AT6 C27 C28 SINGLE y 1.383 0.0120 1.383 0.0120 -AT6 C28 C29 DOUBLE y 1.386 0.0109 1.386 0.0109 -AT6 C29 C30 SINGLE y 1.386 0.0109 1.386 0.0109 -AT6 C29 C32 SINGLE n 1.441 0.0112 1.441 0.0112 -AT6 C30 C31 DOUBLE y 1.381 0.0100 1.381 0.0100 -AT6 C32 N33 TRIPLE n 1.149 0.0200 1.149 0.0200 -AT6 C1 H1 SINGLE n 1.082 0.0130 0.943 0.0168 -AT6 C3 H3 SINGLE n 1.082 0.0130 0.943 0.0168 -AT6 C10 H101 SINGLE n 1.089 0.0100 0.982 0.0148 -AT6 C10 H102 SINGLE n 1.089 0.0100 0.982 0.0148 -AT6 C11 H111 SINGLE n 1.089 0.0100 0.977 0.0160 -AT6 C11 H112 SINGLE n 1.089 0.0100 0.977 0.0160 -AT6 N12 HN12 SINGLE n 1.016 0.0100 0.873 0.0200 -AT6 C27 H27 SINGLE n 1.082 0.0130 0.941 0.0168 -AT6 C28 H28 SINGLE n 1.082 0.0130 0.941 0.0168 -AT6 C30 H30 SINGLE n 1.082 0.0130 0.941 0.0168 -AT6 C31 H31 SINGLE n 1.082 0.0130 0.941 0.0168 -AT6 N7 HN71 SINGLE n 1.016 0.0100 0.877 0.0200 -AT6 N7 HN72 SINGLE n 1.016 0.0100 0.877 0.0200 -AT6 C9 H91 SINGLE n 1.089 0.0100 0.971 0.0135 -AT6 C9 H92 SINGLE n 1.089 0.0100 0.971 0.0135 -AT6 C9 H93 SINGLE n 1.089 0.0100 0.971 0.0135 +AT6 C2 C1 DOUBLE y 1.381 0.0100 1.381 0.0100 +AT6 C2 C3 SINGLE y 1.389 0.0100 1.389 0.0100 +AT6 C2 C9 SINGLE n 1.503 0.0100 1.503 0.0100 +AT6 C1 C6 SINGLE y 1.418 0.0100 1.418 0.0100 +AT6 C6 N5 DOUBLE y 1.349 0.0108 1.349 0.0108 +AT6 C6 N7 SINGLE n 1.338 0.0159 1.338 0.0159 +AT6 N5 C4 SINGLE y 1.348 0.0153 1.348 0.0153 +AT6 C4 C3 DOUBLE y 1.382 0.0102 1.382 0.0102 +AT6 C4 C10 SINGLE n 1.506 0.0100 1.506 0.0100 +AT6 C10 C11 SINGLE n 1.518 0.0136 1.518 0.0136 +AT6 C11 N12 SINGLE n 1.459 0.0100 1.459 0.0100 +AT6 N12 C24 SINGLE n 1.337 0.0100 1.337 0.0100 +AT6 C24 O25 DOUBLE n 1.230 0.0143 1.230 0.0143 +AT6 C24 C26 SINGLE n 1.501 0.0108 1.501 0.0108 +AT6 C26 C27 DOUBLE y 1.386 0.0100 1.386 0.0100 +AT6 C26 C31 SINGLE y 1.386 0.0100 1.386 0.0100 +AT6 C27 C28 SINGLE y 1.378 0.0100 1.378 0.0100 +AT6 C28 C29 DOUBLE y 1.388 0.0115 1.388 0.0115 +AT6 C29 C30 SINGLE y 1.388 0.0115 1.388 0.0115 +AT6 C29 C32 SINGLE n 1.440 0.0107 1.440 0.0107 +AT6 C30 C31 DOUBLE y 1.381 0.0100 1.381 0.0100 +AT6 C32 N33 TRIPLE n 1.143 0.0104 1.143 0.0104 +AT6 C1 H1 SINGLE n 1.085 0.0150 0.942 0.0153 +AT6 C3 H3 SINGLE n 1.085 0.0150 0.943 0.0200 +AT6 C10 H101 SINGLE n 1.092 0.0100 0.983 0.0130 +AT6 C10 H102 SINGLE n 1.092 0.0100 0.983 0.0130 +AT6 C11 H111 SINGLE n 1.092 0.0100 0.976 0.0137 +AT6 C11 H112 SINGLE n 1.092 0.0100 0.976 0.0137 +AT6 N12 HN12 SINGLE n 1.013 0.0120 0.868 0.0200 +AT6 C27 H27 SINGLE n 1.085 0.0150 0.942 0.0169 +AT6 C28 H28 SINGLE n 1.085 0.0150 0.943 0.0163 +AT6 C30 H30 SINGLE n 1.085 0.0150 0.943 0.0163 +AT6 C31 H31 SINGLE n 1.085 0.0150 0.942 0.0169 +AT6 N7 HN71 SINGLE n 1.013 0.0120 0.875 0.0200 +AT6 N7 HN72 SINGLE n 1.013 0.0120 0.875 0.0200 +AT6 C9 H91 SINGLE n 1.092 0.0100 0.972 0.0144 +AT6 C9 H92 SINGLE n 1.092 0.0100 0.972 0.0144 +AT6 C9 H93 SINGLE n 1.092 0.0100 0.972 0.0144 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -113,68 +156,69 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AT6 C1 C2 C3 118.497 1.50 -AT6 C1 C2 C9 120.586 1.50 -AT6 C3 C2 C9 120.917 1.50 -AT6 C2 C1 C6 119.340 1.50 -AT6 C2 C1 H1 120.018 1.50 -AT6 C6 C1 H1 120.642 1.50 -AT6 C1 C6 N5 121.879 1.50 -AT6 C1 C6 N7 120.961 1.50 -AT6 N5 C6 N7 117.161 1.55 -AT6 C6 N5 C4 118.635 1.50 -AT6 N5 C4 C3 121.464 1.50 -AT6 N5 C4 C10 116.278 1.50 -AT6 C3 C4 C10 122.258 1.50 -AT6 C2 C3 C4 120.185 1.50 -AT6 C2 C3 H3 119.490 1.50 -AT6 C4 C3 H3 120.325 1.50 -AT6 C4 C10 C11 112.879 2.31 -AT6 C4 C10 H101 109.143 1.50 -AT6 C4 C10 H102 109.143 1.50 -AT6 C11 C10 H101 108.867 1.50 -AT6 C11 C10 H102 108.867 1.50 -AT6 H101 C10 H102 107.872 1.50 -AT6 C10 C11 N12 111.704 1.50 -AT6 C10 C11 H111 109.260 1.50 -AT6 C10 C11 H112 109.260 1.50 -AT6 N12 C11 H111 109.131 1.50 -AT6 N12 C11 H112 109.131 1.50 -AT6 H111 C11 H112 108.162 1.50 -AT6 C11 N12 C24 122.254 1.50 -AT6 C11 N12 HN12 118.462 1.67 -AT6 C24 N12 HN12 119.284 1.77 -AT6 N12 C24 O25 122.164 1.50 -AT6 N12 C24 C26 116.868 1.50 -AT6 O25 C24 C26 120.968 1.50 -AT6 C24 C26 C27 120.485 2.80 -AT6 C24 C26 C31 120.485 2.80 -AT6 C27 C26 C31 119.030 1.50 -AT6 C26 C27 C28 120.600 1.50 -AT6 C26 C27 H27 119.797 1.50 -AT6 C28 C27 H27 119.603 1.50 -AT6 C27 C28 C29 119.833 1.50 -AT6 C27 C28 H28 119.821 1.50 -AT6 C29 C28 H28 120.346 1.50 -AT6 C28 C29 C30 120.103 1.50 -AT6 C28 C29 C32 119.949 1.50 -AT6 C30 C29 C32 119.949 1.50 -AT6 C29 C30 C31 119.833 1.50 -AT6 C29 C30 H30 120.346 1.50 -AT6 C31 C30 H30 119.821 1.50 -AT6 C26 C31 C30 120.600 1.50 -AT6 C26 C31 H31 119.797 1.50 -AT6 C30 C31 H31 119.603 1.50 -AT6 C29 C32 N33 177.968 1.50 -AT6 C6 N7 HN71 119.818 1.59 -AT6 C6 N7 HN72 119.818 1.59 -AT6 HN71 N7 HN72 120.363 1.85 -AT6 C2 C9 H91 109.567 1.50 -AT6 C2 C9 H92 109.567 1.50 -AT6 C2 C9 H93 109.567 1.50 -AT6 H91 C9 H92 109.348 1.50 -AT6 H91 C9 H93 109.348 1.50 -AT6 H92 C9 H93 109.348 1.50 +AT6 C1 C2 C3 118.133 1.50 +AT6 C1 C2 C9 120.750 1.50 +AT6 C3 C2 C9 121.117 1.50 +AT6 C2 C1 C6 119.385 1.50 +AT6 C2 C1 H1 120.346 1.50 +AT6 C6 C1 H1 120.269 1.50 +AT6 C1 C6 N5 121.861 1.50 +AT6 C1 C6 N7 121.725 2.92 +AT6 N5 C6 N7 116.414 1.50 +AT6 C6 N5 C4 118.729 1.50 +AT6 N5 C4 C3 121.426 1.50 +AT6 N5 C4 C10 116.427 2.16 +AT6 C3 C4 C10 122.146 1.86 +AT6 C2 C3 C4 120.474 1.50 +AT6 C2 C3 H3 119.759 1.50 +AT6 C4 C3 H3 119.759 1.50 +AT6 C4 C10 C11 113.550 3.00 +AT6 C4 C10 H101 109.126 1.50 +AT6 C4 C10 H102 109.126 1.50 +AT6 C11 C10 H101 108.734 1.50 +AT6 C11 C10 H102 108.734 1.50 +AT6 H101 C10 H102 107.895 1.50 +AT6 C10 C11 N12 112.853 1.50 +AT6 C10 C11 H111 109.292 1.50 +AT6 C10 C11 H112 109.292 1.50 +AT6 N12 C11 H111 109.119 1.50 +AT6 N12 C11 H112 109.119 1.50 +AT6 H111 C11 H112 108.141 1.50 +AT6 C11 N12 C24 122.339 1.50 +AT6 C11 N12 HN12 117.929 3.00 +AT6 C24 N12 HN12 119.733 3.00 +AT6 N12 C24 O25 122.121 1.50 +AT6 N12 C24 C26 116.944 1.50 +AT6 O25 C24 C26 120.935 1.50 +AT6 C24 C26 C27 120.449 3.00 +AT6 C24 C26 C31 120.449 3.00 +AT6 C27 C26 C31 119.102 1.50 +AT6 C26 C27 C28 120.598 1.50 +AT6 C26 C27 H27 119.794 1.50 +AT6 C28 C27 H27 119.608 1.50 +AT6 C27 C28 C29 119.793 1.50 +AT6 C27 C28 H28 119.865 1.50 +AT6 C29 C28 H28 120.342 1.50 +AT6 C28 C29 C30 120.117 1.50 +AT6 C28 C29 C32 119.942 1.50 +AT6 C30 C29 C32 119.942 1.50 +AT6 C29 C30 C31 119.793 1.50 +AT6 C29 C30 H30 120.342 1.50 +AT6 C31 C30 H30 119.865 1.50 +AT6 C26 C31 C30 120.598 1.50 +AT6 C26 C31 H31 119.794 1.50 +AT6 C30 C31 H31 119.608 1.50 +AT6 C29 C32 N33 180.000 3.00 +AT6 C6 N7 HN71 119.693 3.00 +AT6 C6 N7 HN72 119.693 3.00 +AT6 HN71 N7 HN72 120.613 3.00 +AT6 C2 C9 H91 109.565 1.50 +AT6 C2 C9 H92 109.565 1.50 +AT6 C2 C9 H93 109.565 1.50 +AT6 H91 C9 H92 109.334 1.91 +AT6 H91 C9 H93 109.334 1.91 +AT6 H92 C9 H93 109.334 1.91 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -185,85 +229,105 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AT6 const_sp2_sp2_2 C6 C1 C2 C9 180.000 5.0 2 -AT6 sp2_sp3_1 C1 C2 C9 H91 150.000 10.0 6 -AT6 const_39 C9 C2 C3 C4 180.000 10.0 2 -AT6 const_19 C24 C26 C27 C28 180.000 10.0 2 -AT6 const_43 C24 C26 C31 C30 180.000 10.0 2 -AT6 const_21 C26 C27 C28 C29 0.000 10.0 2 -AT6 const_26 C27 C28 C29 C32 180.000 10.0 2 -AT6 const_31 C32 C29 C30 C31 180.000 10.0 2 -AT6 other_tor_1 N33 C32 C29 C28 90.000 10.0 1 -AT6 const_33 C29 C30 C31 C26 0.000 10.0 2 -AT6 const_sp2_sp2_6 C2 C1 C6 N7 180.000 5.0 2 -AT6 sp2_sp2_1 C1 C6 N7 HN71 180.000 5.0 2 -AT6 const_10 N7 C6 N5 C4 180.000 10.0 2 -AT6 const_12 C10 C4 N5 C6 180.000 10.0 2 -AT6 const_14 C2 C3 C4 C10 180.000 10.0 2 -AT6 sp2_sp3_8 N5 C4 C10 C11 -90.000 10.0 6 -AT6 sp3_sp3_1 C4 C10 C11 N12 180.000 10.0 3 -AT6 sp2_sp3_14 C24 N12 C11 C10 120.000 10.0 6 -AT6 sp2_sp2_7 O25 C24 N12 C11 0.000 5.0 2 -AT6 sp2_sp2_9 N12 C24 C26 C27 180.000 5.0 2 +AT6 const_0 C6 C1 C2 C9 180.000 0.0 1 +AT6 sp2_sp3_1 C1 C2 C9 H91 150.000 20.0 6 +AT6 const_1 C9 C2 C3 C4 180.000 0.0 1 +AT6 const_2 C24 C26 C27 C28 180.000 0.0 1 +AT6 const_3 C24 C26 C31 C30 180.000 0.0 1 +AT6 const_4 C26 C27 C28 C29 0.000 0.0 1 +AT6 const_5 C27 C28 C29 C32 180.000 0.0 1 +AT6 const_6 C32 C29 C30 C31 180.000 0.0 1 +AT6 const_7 C29 C30 C31 C26 0.000 0.0 1 +AT6 const_8 C2 C1 C6 N7 180.000 0.0 1 +AT6 sp2_sp2_1 C1 C6 N7 HN71 180.000 5.0 2 +AT6 const_9 N7 C6 N5 C4 180.000 0.0 1 +AT6 const_10 C10 C4 N5 C6 180.000 0.0 1 +AT6 const_11 C2 C3 C4 C10 180.000 0.0 1 +AT6 sp2_sp3_2 N5 C4 C10 C11 -90.000 20.0 6 +AT6 sp3_sp3_1 C4 C10 C11 N12 180.000 10.0 3 +AT6 sp2_sp3_3 C24 N12 C11 C10 120.000 20.0 6 +AT6 sp2_sp2_2 O25 C24 N12 C11 0.000 5.0 2 +AT6 sp2_sp2_3 N12 C24 C26 C27 180.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -AT6 plan-1 C1 0.020 -AT6 plan-1 C10 0.020 -AT6 plan-1 C2 0.020 -AT6 plan-1 C3 0.020 -AT6 plan-1 C4 0.020 -AT6 plan-1 C6 0.020 -AT6 plan-1 C9 0.020 -AT6 plan-1 H1 0.020 -AT6 plan-1 H3 0.020 -AT6 plan-1 N5 0.020 -AT6 plan-1 N7 0.020 -AT6 plan-2 C24 0.020 -AT6 plan-2 C26 0.020 -AT6 plan-2 C27 0.020 -AT6 plan-2 C28 0.020 -AT6 plan-2 C29 0.020 -AT6 plan-2 C30 0.020 -AT6 plan-2 C31 0.020 -AT6 plan-2 C32 0.020 -AT6 plan-2 H27 0.020 -AT6 plan-2 H28 0.020 -AT6 plan-2 H30 0.020 -AT6 plan-2 H31 0.020 -AT6 plan-3 C11 0.020 -AT6 plan-3 C24 0.020 -AT6 plan-3 HN12 0.020 -AT6 plan-3 N12 0.020 -AT6 plan-4 C24 0.020 -AT6 plan-4 C26 0.020 -AT6 plan-4 N12 0.020 -AT6 plan-4 O25 0.020 -AT6 plan-5 C6 0.020 -AT6 plan-5 HN71 0.020 -AT6 plan-5 HN72 0.020 -AT6 plan-5 N7 0.020 +AT6 plan-1 C1 0.020 +AT6 plan-1 C10 0.020 +AT6 plan-1 C2 0.020 +AT6 plan-1 C3 0.020 +AT6 plan-1 C4 0.020 +AT6 plan-1 C6 0.020 +AT6 plan-1 C9 0.020 +AT6 plan-1 H1 0.020 +AT6 plan-1 H3 0.020 +AT6 plan-1 N5 0.020 +AT6 plan-1 N7 0.020 +AT6 plan-2 C24 0.020 +AT6 plan-2 C26 0.020 +AT6 plan-2 C27 0.020 +AT6 plan-2 C28 0.020 +AT6 plan-2 C29 0.020 +AT6 plan-2 C30 0.020 +AT6 plan-2 C31 0.020 +AT6 plan-2 C32 0.020 +AT6 plan-2 H27 0.020 +AT6 plan-2 H28 0.020 +AT6 plan-2 H30 0.020 +AT6 plan-2 H31 0.020 +AT6 plan-3 C11 0.020 +AT6 plan-3 C24 0.020 +AT6 plan-3 HN12 0.020 +AT6 plan-3 N12 0.020 +AT6 plan-4 C24 0.020 +AT6 plan-4 C26 0.020 +AT6 plan-4 N12 0.020 +AT6 plan-4 O25 0.020 +AT6 plan-5 C6 0.020 +AT6 plan-5 HN71 0.020 +AT6 plan-5 HN72 0.020 +AT6 plan-5 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +AT6 ring-1 C2 YES +AT6 ring-1 C1 YES +AT6 ring-1 C6 YES +AT6 ring-1 N5 YES +AT6 ring-1 C4 YES +AT6 ring-1 C3 YES +AT6 ring-2 C26 YES +AT6 ring-2 C27 YES +AT6 ring-2 C28 YES +AT6 ring-2 C29 YES +AT6 ring-2 C30 YES +AT6 ring-2 C31 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -AT6 SMILES ACDLabs 10.04 N#Cc1ccc(cc1)C(=O)NCCc2nc(N)cc(c2)C -AT6 SMILES_CANONICAL CACTVS 3.341 Cc1cc(N)nc(CCNC(=O)c2ccc(cc2)C#N)c1 -AT6 SMILES CACTVS 3.341 Cc1cc(N)nc(CCNC(=O)c2ccc(cc2)C#N)c1 -AT6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(nc(c1)N)CCNC(=O)c2ccc(cc2)C#N -AT6 SMILES "OpenEye OEToolkits" 1.5.0 Cc1cc(nc(c1)N)CCNC(=O)c2ccc(cc2)C#N -AT6 InChI InChI 1.03 InChI=1S/C16H16N4O/c1-11-8-14(20-15(18)9-11)6-7-19-16(21)13-4-2-12(10-17)3-5-13/h2-5,8-9H,6-7H2,1H3,(H2,18,20)(H,19,21) -AT6 InChIKey InChI 1.03 QINCZVSBLITNRD-UHFFFAOYSA-N +AT6 SMILES ACDLabs 10.04 "N#Cc1ccc(cc1)C(=O)NCCc2nc(N)cc(c2)C" +AT6 SMILES_CANONICAL CACTVS 3.341 "Cc1cc(N)nc(CCNC(=O)c2ccc(cc2)C#N)c1" +AT6 SMILES CACTVS 3.341 "Cc1cc(N)nc(CCNC(=O)c2ccc(cc2)C#N)c1" +AT6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(nc(c1)N)CCNC(=O)c2ccc(cc2)C#N" +AT6 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(nc(c1)N)CCNC(=O)c2ccc(cc2)C#N" +AT6 InChI InChI 1.03 "InChI=1S/C16H16N4O/c1-11-8-14(20-15(18)9-11)6-7-19-16(21)13-4-2-12(10-17)3-5-13/h2-5,8-9H,6-7H2,1H3,(H2,18,20)(H,19,21)" +AT6 InChIKey InChI 1.03 QINCZVSBLITNRD-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -AT6 acedrg 243 "dictionary generator" -AT6 acedrg_database 11 "data source" -AT6 rdkit 2017.03.2 "Chemoinformatics tool" -AT6 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AT6 acedrg 326 "dictionary generator" +AT6 acedrg_database 12 "data source" +AT6 rdkit 2023.03.3 "Chemoinformatics tool" +AT6 servalcat 0.4.120 'optimization tool' diff --git a/a/AX1.cif b/a/AX1.cif index a404f9e96..f8fbd022e 100644 --- a/a/AX1.cif +++ b/a/AX1.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,94 +7,132 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AX1 AX1 2-amino-6-(1,3-benzodioxol-5-yl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile NON-POLYMER 31 22 . -# +AX1 AX1 "2-amino-6-(1,3-benzodioxol-5-yl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" NON-POLYMER 31 22 . + data_comp_AX1 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AX1 CAG C CR16 0 -20.552 16.951 54.111 -AX1 CAQ C CR56 0 -19.244 17.187 54.419 -AX1 OAM O O2 0 -18.601 16.966 55.616 -AX1 CAH C CH2 0 -17.266 17.438 55.429 -AX1 OAL O O2 0 -17.113 17.848 54.069 -AX1 CAP C CR56 0 -18.358 17.712 53.499 -AX1 CAF C CR16 0 -18.749 18.023 52.227 -AX1 CAE C CR16 0 -20.083 17.786 51.895 -AX1 CAO C CR6 0 -20.989 17.257 52.819 -AX1 CAS C CR5 0 -22.389 17.020 52.434 -AX1 NAK N NR5 0 -23.035 15.854 52.786 -AX1 CAU C CR56 0 -24.316 15.876 52.315 -AX1 NAI N NRD6 0 -25.241 14.893 52.475 -AX1 CAN C CR6 0 -26.436 15.137 51.925 -AX1 NAB N NH2 0 -27.414 14.226 52.030 -AX1 NAJ N NR6 0 -26.737 16.293 51.239 -AX1 CAT C CR6 0 -25.824 17.334 51.046 -AX1 OAC O O 0 -26.166 18.349 50.416 -AX1 CAV C CR56 0 -24.542 17.098 51.624 -AX1 CAR C CR5 0 -23.316 17.828 51.698 -AX1 CAD C CSP 0 -23.070 19.116 51.143 -AX1 NAA N NSP 0 -22.867 20.140 50.663 -AX1 HAG H H 0 -21.143 16.594 54.746 -AX1 HAH H H 0 -16.628 16.724 55.635 -AX1 HAHA H H 0 -17.092 18.193 56.027 -AX1 HAF H H 0 -18.147 18.379 51.603 -AX1 HAE H H 0 -20.376 17.992 51.026 -AX1 HNAK H H 0 -22.677 15.192 53.246 -AX1 HNAB H H 0 -27.957 14.087 51.356 -AX1 HNAA H H 0 -27.507 13.769 52.773 -AX1 HNAJ H H 0 -27.559 16.390 50.896 +AX1 CAG CAG C CR16 0 2.082 -0.820 0.524 +AX1 CAQ CAQ C CR56 0 3.441 -0.774 0.506 +AX1 OAM OAM O O 0 4.323 -1.690 1.033 +AX1 CAH CAH C CH2 0 5.627 -1.180 0.751 +AX1 OAL OAL O O 0 5.488 0.055 0.047 +AX1 CAP CAP C CR56 0 4.133 0.261 -0.078 +AX1 CAF CAF C CR16 0 3.486 1.301 -0.674 +AX1 CAE CAE C CR16 0 2.092 1.277 -0.669 +AX1 CAO CAO C CR6 0 1.360 0.235 -0.081 +AX1 CAS CAS C CR5 0 -0.119 0.240 -0.093 +AX1 NAK NAK N NH1 0 -0.875 -0.768 0.491 +AX1 CAU CAU C CR56 0 -2.205 -0.520 0.336 +AX1 NAI NAI N N20 0 -3.202 -1.307 0.791 +AX1 CAN CAN C CR6 0 -4.430 -0.868 0.524 +AX1 NAB NAB N NH2 0 -5.497 -1.579 0.933 +AX1 NAJ NAJ N NH1 0 -4.673 0.294 -0.160 +AX1 CAT CAT C CR6 0 -3.697 1.134 -0.645 +AX1 OAC OAC O O 0 -4.019 2.167 -1.253 +AX1 CAV CAV C CR56 0 -2.375 0.687 -0.373 +AX1 CAR CAR C CR5 0 -1.079 1.184 -0.655 +AX1 CAD CAD C CSP 0 -0.877 2.398 -1.365 +AX1 NAA NAA N NSP 0 -0.715 3.374 -1.937 +AX1 HAG HAG H H 0 1.635 -1.538 0.929 +AX1 HAH HAH H H 0 6.125 -1.822 0.204 +AX1 HAHA HAHA H H 0 6.117 -1.035 1.587 +AX1 HAF HAF H H 0 3.959 2.007 -1.072 +AX1 HAE HAE H H 0 1.637 1.989 -1.077 +AX1 HNAK HNAK H H 0 -0.559 -1.480 0.912 +AX1 HNAB HNAB H H 0 -5.375 -2.329 1.373 +AX1 HNAA HNAA H H 0 -6.315 -1.306 0.766 +AX1 HNAJ HNAJ H H 0 -5.492 0.534 -0.306 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AX1 CAG C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[5a]C[6a])(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|C<3>} +AX1 CAQ C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(O[5]C[5]){2|C<3>,3|H<1>} +AX1 OAM O[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH){1|H<1>,2|C<3>} +AX1 CAH C[5](O[5]C[5,6a])2(H)2{2|C<3>} +AX1 OAL O[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH){1|H<1>,2|C<3>} +AX1 CAP C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(O[5]C[5]){1|C<3>,4|H<1>} +AX1 CAF C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(H){1|C<4>,1|O<2>,2|C<3>} +AX1 CAE C[6a](C[6a]C[5a]C[6a])(C[6a]C[5,6a]H)(H){1|H<1>,1|N<3>,1|O<2>,2|C<3>} +AX1 CAO C[6a](C[5a]C[5a]N[5a])(C[6a]C[5,6a]H)(C[6a]C[6a]H){1|C<2>,1|O<2>,2|H<1>,3|C<3>} +AX1 CAS C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>} +AX1 NAK N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H){1|C<2>,4|C<3>} +AX1 CAU C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<2>,1|C<3>,1|O<1>,2|N<3>} +AX1 NAI N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){2|H<1>,3|C<3>} +AX1 CAN C[6a](N[6a]C[5a,6a])(N[6a]C[6a]H)(NHH){1|C<3>,1|N<3>,1|O<1>} +AX1 NAB N(C[6a]N[6a]2)(H)2 +AX1 NAJ N[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]N)(H){2|C<3>} +AX1 CAT C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a]H)(O){1|C<2>,1|C<3>,1|N<2>,2|N<3>} +AX1 OAC O(C[6a]C[5a,6a]N[6a]) +AX1 CAV C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]O){2|C<3>,2|H<1>} +AX1 CAR C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CN){1|H<1>,1|N<2>,1|N<3>,1|O<1>,2|C<3>} +AX1 CAD C(C[5a]C[5a,6a]C[5a])(N) +AX1 NAA N(CC[5a]) +AX1 HAG H(C[6a]C[5,6a]C[6a]) +AX1 HAH H(C[5]O[5]2H) +AX1 HAHA H(C[5]O[5]2H) +AX1 HAF H(C[6a]C[5,6a]C[6a]) +AX1 HAE H(C[6a]C[6a]2) +AX1 HNAK H(N[5a]C[5a,6a]C[5a]) +AX1 HNAB H(NC[6a]H) +AX1 HNAA H(NC[6a]H) +AX1 HNAJ H(N[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AX1 CAG CAQ DOUBLE y 1.361 0.0103 1.361 0.0103 -AX1 CAG CAO SINGLE y 1.394 0.0100 1.394 0.0100 -AX1 CAQ OAM SINGLE n 1.377 0.0100 1.377 0.0100 -AX1 CAQ CAP SINGLE y 1.379 0.0100 1.379 0.0100 -AX1 OAM CAH SINGLE n 1.428 0.0104 1.428 0.0104 -AX1 CAH OAL SINGLE n 1.428 0.0104 1.428 0.0104 -AX1 OAL CAP SINGLE n 1.376 0.0100 1.376 0.0100 -AX1 CAP CAF DOUBLE y 1.363 0.0100 1.363 0.0100 -AX1 CAF CAE SINGLE y 1.390 0.0100 1.390 0.0100 -AX1 CAE CAO DOUBLE y 1.393 0.0100 1.393 0.0100 -AX1 CAO CAS SINGLE n 1.471 0.0100 1.471 0.0100 -AX1 CAS NAK SINGLE y 1.375 0.0103 1.375 0.0103 -AX1 CAS CAR DOUBLE y 1.438 0.0200 1.438 0.0200 -AX1 NAK CAU SINGLE y 1.362 0.0100 1.362 0.0100 -AX1 CAU NAI SINGLE y 1.355 0.0100 1.355 0.0100 -AX1 CAU CAV DOUBLE y 1.417 0.0153 1.417 0.0153 -AX1 NAI CAN DOUBLE y 1.332 0.0108 1.332 0.0108 -AX1 CAN NAB SINGLE n 1.340 0.0101 1.340 0.0101 -AX1 CAN NAJ SINGLE y 1.374 0.0100 1.374 0.0100 -AX1 NAJ CAT SINGLE y 1.395 0.0119 1.395 0.0119 -AX1 CAT OAC DOUBLE n 1.242 0.0112 1.242 0.0112 -AX1 CAT CAV SINGLE y 1.422 0.0154 1.422 0.0154 -AX1 CAV CAR SINGLE y 1.433 0.0100 1.433 0.0100 -AX1 CAR CAD SINGLE n 1.424 0.0100 1.424 0.0100 -AX1 CAD NAA TRIPLE n 1.149 0.0200 1.149 0.0200 -AX1 CAG HAG SINGLE n 1.082 0.0130 0.938 0.0101 -AX1 CAH HAH SINGLE n 1.089 0.0100 0.979 0.0146 -AX1 CAH HAHA SINGLE n 1.089 0.0100 0.979 0.0146 -AX1 CAF HAF SINGLE n 1.082 0.0130 0.937 0.0107 -AX1 CAE HAE SINGLE n 1.082 0.0130 0.940 0.0104 -AX1 NAK HNAK SINGLE n 1.016 0.0100 0.882 0.0200 -AX1 NAB HNAB SINGLE n 1.016 0.0100 0.877 0.0200 -AX1 NAB HNAA SINGLE n 1.016 0.0100 0.877 0.0200 -AX1 NAJ HNAJ SINGLE n 1.016 0.0100 0.895 0.0200 +AX1 CAG CAQ DOUBLE y 1.362 0.0100 1.362 0.0100 +AX1 CAG CAO SINGLE y 1.409 0.0100 1.409 0.0100 +AX1 CAQ OAM SINGLE n 1.377 0.0100 1.377 0.0100 +AX1 CAQ CAP SINGLE y 1.379 0.0100 1.379 0.0100 +AX1 OAM CAH SINGLE n 1.428 0.0111 1.428 0.0111 +AX1 CAH OAL SINGLE n 1.428 0.0111 1.428 0.0111 +AX1 OAL CAP SINGLE n 1.377 0.0100 1.377 0.0100 +AX1 CAP CAF DOUBLE y 1.364 0.0101 1.364 0.0101 +AX1 CAF CAE SINGLE y 1.392 0.0100 1.392 0.0100 +AX1 CAE CAO DOUBLE y 1.396 0.0100 1.396 0.0100 +AX1 CAO CAS SINGLE n 1.464 0.0100 1.464 0.0100 +AX1 CAS NAK SINGLE y 1.376 0.0120 1.376 0.0120 +AX1 CAS CAR DOUBLE y 1.426 0.0200 1.426 0.0200 +AX1 NAK CAU SINGLE y 1.362 0.0100 1.362 0.0100 +AX1 CAU NAI SINGLE y 1.347 0.0100 1.347 0.0100 +AX1 CAU CAV DOUBLE y 1.419 0.0163 1.419 0.0163 +AX1 NAI CAN DOUBLE y 1.330 0.0116 1.330 0.0116 +AX1 CAN NAB SINGLE n 1.341 0.0143 1.341 0.0143 +AX1 CAN NAJ SINGLE y 1.368 0.0126 1.368 0.0126 +AX1 NAJ CAT SINGLE y 1.382 0.0200 1.382 0.0200 +AX1 CAT OAC DOUBLE n 1.241 0.0103 1.241 0.0103 +AX1 CAT CAV SINGLE y 1.422 0.0100 1.422 0.0100 +AX1 CAV CAR SINGLE y 1.425 0.0200 1.425 0.0200 +AX1 CAR CAD SINGLE n 1.419 0.0100 1.419 0.0100 +AX1 CAD NAA TRIPLE n 1.143 0.0100 1.143 0.0100 +AX1 CAG HAG SINGLE n 1.085 0.0150 0.938 0.0101 +AX1 CAH HAH SINGLE n 1.092 0.0100 0.980 0.0160 +AX1 CAH HAHA SINGLE n 1.092 0.0100 0.980 0.0160 +AX1 CAF HAF SINGLE n 1.085 0.0150 0.938 0.0110 +AX1 CAE HAE SINGLE n 1.085 0.0150 0.948 0.0200 +AX1 NAK HNAK SINGLE n 1.013 0.0120 0.889 0.0200 +AX1 NAB HNAB SINGLE n 1.013 0.0120 0.877 0.0200 +AX1 NAB HNAA SINGLE n 1.013 0.0120 0.877 0.0200 +AX1 NAJ HNAJ SINGLE n 1.013 0.0120 0.867 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -103,61 +140,62 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AX1 CAQ CAG CAO 118.032 1.50 -AX1 CAQ CAG HAG 121.176 1.50 -AX1 CAO CAG HAG 120.792 1.50 -AX1 CAG CAQ OAM 127.771 1.50 -AX1 CAG CAQ CAP 122.446 1.50 -AX1 OAM CAQ CAP 109.783 1.50 -AX1 CAQ OAM CAH 105.409 1.50 -AX1 OAM CAH OAL 108.187 1.50 -AX1 OAM CAH HAH 109.983 1.50 -AX1 OAM CAH HAHA 109.983 1.50 -AX1 OAL CAH HAH 109.983 1.50 -AX1 OAL CAH HAHA 109.983 1.50 -AX1 HAH CAH HAHA 108.633 1.82 -AX1 CAH OAL CAP 105.409 1.50 -AX1 CAQ CAP OAL 109.927 1.50 -AX1 CAQ CAP CAF 121.841 1.50 -AX1 OAL CAP CAF 128.232 1.50 -AX1 CAP CAF CAE 116.821 1.50 -AX1 CAP CAF HAF 121.619 1.50 -AX1 CAE CAF HAF 121.560 1.50 -AX1 CAF CAE CAO 121.517 1.50 -AX1 CAF CAE HAE 118.880 1.50 -AX1 CAO CAE HAE 119.603 1.50 -AX1 CAG CAO CAE 119.343 1.50 -AX1 CAG CAO CAS 120.378 1.50 -AX1 CAE CAO CAS 120.279 1.50 -AX1 CAO CAS NAK 121.428 1.93 -AX1 CAO CAS CAR 131.064 2.80 -AX1 NAK CAS CAR 107.508 1.50 -AX1 CAS NAK CAU 108.306 1.55 -AX1 CAS NAK HNAK 126.008 1.50 -AX1 CAU NAK HNAK 125.686 1.50 -AX1 NAK CAU NAI 126.278 1.65 -AX1 NAK CAU CAV 108.745 1.50 -AX1 NAI CAU CAV 124.978 1.50 -AX1 CAU NAI CAN 114.066 1.50 -AX1 NAI CAN NAB 119.871 1.50 -AX1 NAI CAN NAJ 123.503 1.50 -AX1 NAB CAN NAJ 116.626 1.50 -AX1 CAN NAB HNAB 119.868 1.50 -AX1 CAN NAB HNAA 119.868 1.50 -AX1 HNAB NAB HNAA 120.263 1.96 -AX1 CAN NAJ CAT 123.892 1.50 -AX1 CAN NAJ HNAJ 118.339 2.71 -AX1 CAT NAJ HNAJ 117.769 1.86 -AX1 NAJ CAT OAC 119.634 1.50 -AX1 NAJ CAT CAV 114.445 1.50 -AX1 OAC CAT CAV 125.921 1.50 -AX1 CAU CAV CAT 119.116 1.50 -AX1 CAU CAV CAR 107.001 1.50 -AX1 CAT CAV CAR 133.883 2.09 -AX1 CAS CAR CAV 108.441 1.50 -AX1 CAS CAR CAD 125.750 2.00 -AX1 CAV CAR CAD 125.809 1.50 -AX1 CAR CAD NAA 178.257 1.50 +AX1 CAQ CAG CAO 118.023 1.50 +AX1 CAQ CAG HAG 121.400 1.50 +AX1 CAO CAG HAG 120.576 1.50 +AX1 CAG CAQ OAM 127.715 1.50 +AX1 CAG CAQ CAP 122.545 1.50 +AX1 OAM CAQ CAP 109.739 1.50 +AX1 CAQ OAM CAH 105.344 1.50 +AX1 OAM CAH OAL 108.132 1.50 +AX1 OAM CAH HAH 109.979 1.50 +AX1 OAM CAH HAHA 109.979 1.50 +AX1 OAL CAH HAH 109.979 1.50 +AX1 OAL CAH HAHA 109.979 1.50 +AX1 HAH CAH HAHA 108.711 3.00 +AX1 CAH OAL CAP 105.344 1.50 +AX1 CAQ CAP OAL 109.832 1.50 +AX1 CAQ CAP CAF 121.872 1.50 +AX1 OAL CAP CAF 128.290 1.50 +AX1 CAP CAF CAE 116.823 1.50 +AX1 CAP CAF HAF 121.613 1.50 +AX1 CAE CAF HAF 121.564 1.50 +AX1 CAF CAE CAO 121.233 1.50 +AX1 CAF CAE HAE 119.258 1.50 +AX1 CAO CAE HAE 119.509 1.50 +AX1 CAG CAO CAE 119.503 1.50 +AX1 CAG CAO CAS 120.316 2.12 +AX1 CAE CAO CAS 120.181 1.70 +AX1 CAO CAS NAK 122.339 3.00 +AX1 CAO CAS CAR 130.391 1.50 +AX1 NAK CAS CAR 107.270 1.74 +AX1 CAS NAK CAU 108.835 1.50 +AX1 CAS NAK HNAK 126.205 1.50 +AX1 CAU NAK HNAK 124.965 1.50 +AX1 NAK CAU NAI 126.623 2.85 +AX1 NAK CAU CAV 108.609 1.50 +AX1 NAI CAU CAV 124.767 1.50 +AX1 CAU NAI CAN 113.870 1.50 +AX1 NAI CAN NAB 119.994 1.50 +AX1 NAI CAN NAJ 123.160 1.50 +AX1 NAB CAN NAJ 116.846 1.50 +AX1 CAN NAB HNAB 119.712 3.00 +AX1 CAN NAB HNAA 119.712 3.00 +AX1 HNAB NAB HNAA 120.576 3.00 +AX1 CAN NAJ CAT 125.232 1.50 +AX1 CAN NAJ HNAJ 118.072 2.97 +AX1 CAT NAJ HNAJ 116.696 3.00 +AX1 NAJ CAT OAC 119.779 1.50 +AX1 NAJ CAT CAV 114.215 1.50 +AX1 OAC CAT CAV 126.005 2.09 +AX1 CAU CAV CAT 118.755 1.50 +AX1 CAU CAV CAR 107.366 1.51 +AX1 CAT CAV CAR 133.879 3.00 +AX1 CAS CAR CAV 107.914 1.50 +AX1 CAS CAR CAD 126.619 3.00 +AX1 CAV CAR CAD 125.467 2.00 +AX1 CAR CAD NAA 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -168,84 +206,120 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AX1 const_sp2_sp2_2 CAO CAG CAQ OAM 180.000 5.0 2 -AX1 const_53 CAQ CAG CAO CAE 0.000 10.0 2 -AX1 const_43 NAI CAU NAK CAS 180.000 10.0 2 -AX1 const_22 NAK CAU NAI CAN 180.000 10.0 2 -AX1 const_46 NAK CAU CAV CAT 180.000 10.0 2 -AX1 const_24 NAB CAN NAI CAU 180.000 10.0 2 -AX1 sp2_sp2_11 NAI CAN NAB HNAB 0.000 5.0 2 -AX1 const_27 NAB CAN NAJ CAT 180.000 10.0 2 -AX1 const_31 OAC CAT NAJ CAN 180.000 10.0 2 -AX1 const_35 OAC CAT CAV CAU 180.000 10.0 2 -AX1 const_51 CAD CAR CAV CAU 180.000 10.0 2 -AX1 other_tor_1 NAA CAD CAR CAS 90.000 10.0 1 -AX1 sp2_sp2_2 CAG CAQ OAM CAH 180.000 5.0 2 -AX1 const_sp2_sp2_6 OAL CAP CAQ CAG 180.000 5.0 2 -AX1 sp3_sp3_1 OAL CAH OAM CAQ -60.000 10.0 3 -AX1 sp3_sp3_4 OAM CAH OAL CAP 60.000 10.0 3 -AX1 sp2_sp2_3 CAQ CAP OAL CAH 0.000 5.0 2 -AX1 const_sp2_sp2_9 CAE CAF CAP CAQ 0.000 5.0 2 -AX1 const_13 CAO CAE CAF CAP 0.000 10.0 2 -AX1 const_17 CAF CAE CAO CAG 0.000 10.0 2 -AX1 sp2_sp2_5 CAG CAO CAS NAK 180.000 5.0 2 -AX1 const_39 CAO CAS NAK CAU 180.000 10.0 2 -AX1 const_60 CAD CAR CAS CAO 0.000 10.0 2 +AX1 const_0 CAO CAG CAQ OAM 180.000 0.0 1 +AX1 const_1 CAQ CAG CAO CAE 0.000 0.0 1 +AX1 const_2 NAI CAU NAK CAS 180.000 0.0 1 +AX1 const_3 NAK CAU NAI CAN 180.000 0.0 1 +AX1 const_4 NAK CAU CAV CAT 180.000 0.0 1 +AX1 const_5 NAB CAN NAI CAU 180.000 0.0 1 +AX1 sp2_sp2_1 NAI CAN NAB HNAB 0.000 5.0 2 +AX1 const_6 NAB CAN NAJ CAT 180.000 0.0 1 +AX1 const_7 OAC CAT NAJ CAN 180.000 0.0 1 +AX1 const_8 OAC CAT CAV CAU 180.000 0.0 1 +AX1 const_9 CAD CAR CAV CAU 180.000 0.0 1 +AX1 sp2_sp2_2 CAG CAQ OAM CAH 180.000 5.0 1 +AX1 const_10 OAL CAP CAQ CAG 180.000 0.0 1 +AX1 sp2_sp3_1 OAL CAH OAM CAQ -60.000 20.0 3 +AX1 sp2_sp3_2 OAM CAH OAL CAP 60.000 20.0 3 +AX1 sp2_sp2_3 CAQ CAP OAL CAH 0.000 5.0 1 +AX1 const_11 CAE CAF CAP CAQ 0.000 0.0 1 +AX1 const_12 CAO CAE CAF CAP 0.000 0.0 1 +AX1 const_13 CAF CAE CAO CAG 0.000 0.0 1 +AX1 sp2_sp2_4 CAG CAO CAS NAK 180.000 5.0 2 +AX1 const_14 CAO CAS NAK CAU 180.000 0.0 1 +AX1 const_15 CAD CAR CAS CAO 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -AX1 plan-1 CAD 0.020 -AX1 plan-1 CAN 0.020 -AX1 plan-1 CAO 0.020 -AX1 plan-1 CAR 0.020 -AX1 plan-1 CAS 0.020 -AX1 plan-1 CAT 0.020 -AX1 plan-1 CAU 0.020 -AX1 plan-1 CAV 0.020 -AX1 plan-1 HNAJ 0.020 -AX1 plan-1 HNAK 0.020 -AX1 plan-1 NAB 0.020 -AX1 plan-1 NAI 0.020 -AX1 plan-1 NAJ 0.020 -AX1 plan-1 NAK 0.020 -AX1 plan-1 OAC 0.020 -AX1 plan-2 CAE 0.020 -AX1 plan-2 CAF 0.020 -AX1 plan-2 CAG 0.020 -AX1 plan-2 CAO 0.020 -AX1 plan-2 CAP 0.020 -AX1 plan-2 CAQ 0.020 -AX1 plan-2 CAS 0.020 -AX1 plan-2 HAE 0.020 -AX1 plan-2 HAF 0.020 -AX1 plan-2 HAG 0.020 -AX1 plan-2 OAL 0.020 -AX1 plan-2 OAM 0.020 -AX1 plan-3 CAN 0.020 -AX1 plan-3 HNAA 0.020 -AX1 plan-3 HNAB 0.020 -AX1 plan-3 NAB 0.020 +AX1 plan-1 CAE 0.020 +AX1 plan-1 CAF 0.020 +AX1 plan-1 CAG 0.020 +AX1 plan-1 CAO 0.020 +AX1 plan-1 CAP 0.020 +AX1 plan-1 CAQ 0.020 +AX1 plan-1 CAS 0.020 +AX1 plan-1 HAE 0.020 +AX1 plan-1 HAF 0.020 +AX1 plan-1 HAG 0.020 +AX1 plan-1 OAL 0.020 +AX1 plan-1 OAM 0.020 +AX1 plan-2 CAD 0.020 +AX1 plan-2 CAO 0.020 +AX1 plan-2 CAR 0.020 +AX1 plan-2 CAS 0.020 +AX1 plan-2 CAT 0.020 +AX1 plan-2 CAU 0.020 +AX1 plan-2 CAV 0.020 +AX1 plan-2 HNAK 0.020 +AX1 plan-2 NAI 0.020 +AX1 plan-2 NAK 0.020 +AX1 plan-3 CAN 0.020 +AX1 plan-3 CAR 0.020 +AX1 plan-3 CAT 0.020 +AX1 plan-3 CAU 0.020 +AX1 plan-3 CAV 0.020 +AX1 plan-3 HNAJ 0.020 +AX1 plan-3 NAB 0.020 +AX1 plan-3 NAI 0.020 +AX1 plan-3 NAJ 0.020 +AX1 plan-3 NAK 0.020 +AX1 plan-3 OAC 0.020 +AX1 plan-4 CAN 0.020 +AX1 plan-4 HNAA 0.020 +AX1 plan-4 HNAB 0.020 +AX1 plan-4 NAB 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +AX1 ring-1 CAG YES +AX1 ring-1 CAQ YES +AX1 ring-1 CAP YES +AX1 ring-1 CAF YES +AX1 ring-1 CAE YES +AX1 ring-1 CAO YES +AX1 ring-2 CAS YES +AX1 ring-2 NAK YES +AX1 ring-2 CAU YES +AX1 ring-2 CAV YES +AX1 ring-2 CAR YES +AX1 ring-3 CAU YES +AX1 ring-3 NAI YES +AX1 ring-3 CAN YES +AX1 ring-3 NAJ YES +AX1 ring-3 CAT YES +AX1 ring-3 CAV YES +AX1 ring-4 CAQ NO +AX1 ring-4 OAM NO +AX1 ring-4 CAH NO +AX1 ring-4 OAL NO +AX1 ring-4 CAP NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -AX1 SMILES ACDLabs 10.04 N#Cc4c1C(=O)NC(=Nc1nc4c2ccc3OCOc3c2)N -AX1 SMILES_CANONICAL CACTVS 3.341 NC1=Nc2[nH]c(c3ccc4OCOc4c3)c(C#N)c2C(=O)N1 -AX1 SMILES CACTVS 3.341 NC1=Nc2[nH]c(c3ccc4OCOc4c3)c(C#N)c2C(=O)N1 -AX1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1c3c(c4c([nH]3)N=C(NC4=O)N)C#N)OCO2 -AX1 SMILES "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1c3c(c4c([nH]3)N=C(NC4=O)N)C#N)OCO2 -AX1 InChI InChI 1.03 InChI=1S/C14H9N5O3/c15-4-7-10-12(18-14(16)19-13(10)20)17-11(7)6-1-2-8-9(3-6)22-5-21-8/h1-3H,5H2,(H4,16,17,18,19,20) -AX1 InChIKey InChI 1.03 LODZVZHIOMSXPI-UHFFFAOYSA-N +AX1 SMILES ACDLabs 10.04 "N#Cc4c1C(=O)NC(=Nc1nc4c2ccc3OCOc3c2)N" +AX1 SMILES_CANONICAL CACTVS 3.341 "NC1=Nc2[nH]c(c3ccc4OCOc4c3)c(C#N)c2C(=O)N1" +AX1 SMILES CACTVS 3.341 "NC1=Nc2[nH]c(c3ccc4OCOc4c3)c(C#N)c2C(=O)N1" +AX1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1c3c(c4c([nH]3)N=C(NC4=O)N)C#N)OCO2" +AX1 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1c3c(c4c([nH]3)N=C(NC4=O)N)C#N)OCO2" +AX1 InChI InChI 1.03 "InChI=1S/C14H9N5O3/c15-4-7-10-12(18-14(16)19-13(10)20)17-11(7)6-1-2-8-9(3-6)22-5-21-8/h1-3H,5H2,(H4,16,17,18,19,20)" +AX1 InChIKey InChI 1.03 LODZVZHIOMSXPI-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -AX1 acedrg 243 "dictionary generator" -AX1 acedrg_database 11 "data source" -AX1 rdkit 2017.03.2 "Chemoinformatics tool" -AX1 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AX1 acedrg 326 "dictionary generator" +AX1 acedrg_database 12 "data source" +AX1 rdkit 2023.03.3 "Chemoinformatics tool" +AX1 servalcat 0.4.120 'optimization tool' diff --git a/a/AXD.cif b/a/AXD.cif index 652bd99b7..02adeed65 100644 --- a/a/AXD.cif +++ b/a/AXD.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,147 +7,209 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AXD AXD "2-[4-({2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-2-OXOETHYL}AMINO)-4-METHYLPIPERIDIN-1-YL]ISONICOTINIC ACID" NON-POLYMER 58 29 . -# +AXD AXD "2-[4-({2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-2-OXOETHYL}AMINO)-4-METHYLPIPERIDIN-1-YL]ISONICOTINIC ACID" NON-POLYMER 57 29 . + data_comp_AXD -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AXD N1 N NT1 0 31.558 3.473 63.322 -AXD C2 C CT 0 32.924 4.077 63.340 -AXD C3 C CH2 0 33.901 2.991 62.843 -AXD C4 C CH2 0 35.304 3.520 62.605 -AXD N5 N NR6 0 35.280 4.664 61.688 -AXD C6 C CH2 0 34.438 5.764 62.170 -AXD C7 C CH2 0 33.013 5.292 62.392 -AXD C8 C CH1 0 28.652 6.797 63.160 -AXD N9 N NT 0 28.917 5.833 62.093 -AXD C10 C CH1 0 28.145 6.245 60.905 -AXD C11 C CH2 0 26.888 6.827 61.537 -AXD C12 C CH2 0 27.386 7.554 62.762 -AXD C13 C CH2 0 28.941 7.199 60.020 -AXD N14 N NT3 1 30.174 6.594 59.460 -AXD C15 C C 0 29.714 4.694 62.165 -AXD O16 O O 0 29.880 3.982 61.177 -AXD C17 C CH2 0 30.370 4.322 63.474 -AXD C18 C CR6 0 35.963 4.700 60.505 -AXD C19 C CR16 0 37.352 4.639 60.452 -AXD C20 C CR6 0 37.997 4.680 59.221 -AXD C21 C CR16 0 37.231 4.782 58.070 -AXD C22 C CR16 0 35.853 4.839 58.194 -AXD N23 N NRD6 0 35.220 4.800 59.382 -AXD C24 C CSP 0 29.789 7.717 63.353 -AXD C25 C CSP 0 30.745 8.381 63.509 -AXD C26 C CH3 0 33.246 4.481 64.785 -AXD C27 C C 0 39.492 4.614 59.154 -AXD O28 O OC -1 40.139 5.412 59.854 -AXD O29 O O 0 40.002 3.765 58.401 -AXD HN1 H H 0 31.489 2.770 63.866 -AXD H31 H H 0 33.932 2.269 63.506 -AXD H32 H H 0 33.550 2.617 62.007 -AXD H41 H H 0 35.862 2.808 62.225 -AXD H42 H H 0 35.702 3.798 63.458 -AXD H61 H H 0 34.443 6.492 61.513 -AXD H62 H H 0 34.807 6.109 63.011 -AXD H71 H H 0 32.485 6.028 62.768 -AXD H72 H H 0 32.615 5.045 61.530 -AXD H8 H H 0 28.480 6.328 64.015 -AXD H10 H H 0 27.900 5.452 60.367 -AXD H111 H H 0 26.259 6.113 61.785 -AXD H112 H H 0 26.440 7.447 60.919 -AXD H121 H H 0 27.582 8.494 62.552 -AXD H122 H H 0 26.717 7.522 63.481 -AXD H131 H H 0 29.183 7.989 60.546 -AXD H132 H H 0 28.368 7.495 59.282 -AXD H141 H H 0 30.505 7.121 58.800 -AXD H142 H H 0 29.989 5.774 59.120 -AXD H143 H H 0 30.800 6.509 60.112 -AXD H171 H H 0 30.618 5.127 63.950 -AXD H172 H H 0 29.721 3.850 64.021 -AXD H19 H H 0 37.864 4.569 61.240 -AXD H21 H H 0 37.638 4.812 57.219 -AXD H22 H H 0 35.326 4.909 57.412 -AXD H25 H H 0 31.535 8.900 63.614 -AXD H261 H H 0 33.435 5.432 64.829 -AXD H262 H H 0 34.019 3.989 65.103 -AXD H263 H H 0 32.488 4.283 65.360 +AXD N1 N1 N N31 0 -0.618 0.579 -0.367 +AXD C2 C2 C CT 0 0.836 0.400 -0.720 +AXD C3 C3 C CH2 0 1.302 -1.005 -0.230 +AXD C4 C4 C CH2 0 2.707 -1.181 0.322 +AXD N5 N5 N NH0 0 3.542 0.021 0.126 +AXD C6 C6 C CH2 0 2.895 1.223 0.686 +AXD C7 C7 C CH2 0 1.640 1.577 -0.090 +AXD C8 C8 C CH1 0 -3.914 -0.867 -0.080 +AXD N9 N9 N NH0 0 -3.826 0.426 0.611 +AXD C10 C10 C CH1 0 -5.207 0.934 0.893 +AXD C11 C11 C CH2 0 -6.112 0.101 -0.036 +AXD C12 C12 C CH2 0 -5.178 -0.719 -0.919 +AXD C13 C13 C CH2 0 -5.572 0.824 2.392 +AXD N14 N14 N N32 0 -6.795 1.547 2.752 +AXD C15 C15 C C 0 -2.664 1.126 0.976 +AXD O16 O16 O O 0 -2.778 2.289 1.382 +AXD C17 C17 C CH2 0 -1.279 0.497 0.941 +AXD C18 C18 C CR6 0 4.821 0.037 -0.469 +AXD C19 C19 C CR16 0 5.623 -1.103 -0.644 +AXD C20 C20 C CR6 0 6.884 -1.010 -1.227 +AXD C21 C21 C CR16 0 7.334 0.242 -1.606 +AXD C22 C22 C CR16 0 6.518 1.332 -1.396 +AXD N23 N23 N N20 0 5.301 1.244 -0.834 +AXD C24 C24 C CSP 0 -3.975 -1.995 0.873 +AXD C25 C25 C CSP 0 -4.026 -2.897 1.630 +AXD C26 C26 C CH3 0 0.992 0.472 -2.255 +AXD C27 C27 C C 0 7.740 -2.255 -1.433 +AXD O28 O28 O OC -1 8.873 -2.134 -1.967 +AXD O29 O29 O O 0 7.296 -3.375 -1.068 +AXD HN1 HN1 H H 0 -1.135 0.143 -0.931 +AXD H31 H31 H H 0 1.197 -1.634 -0.975 +AXD H32 H32 H H 0 0.682 -1.307 0.463 +AXD H41 H41 H H 0 3.116 -1.951 -0.120 +AXD H42 H42 H H 0 2.653 -1.385 1.282 +AXD H61 H61 H H 0 3.512 1.983 0.662 +AXD H62 H62 H H 0 2.660 1.065 1.628 +AXD H71 H71 H H 0 1.046 2.075 0.509 +AXD H72 H72 H H 0 1.895 2.201 -0.802 +AXD H8 H8 H H 0 -3.151 -1.007 -0.688 +AXD H10 H10 H H 0 -5.254 1.890 0.624 +AXD H111 H111 H H 0 -6.675 0.685 -0.585 +AXD H112 H112 H H 0 -6.703 -0.492 0.476 +AXD H121 H121 H H 0 -5.572 -1.597 -1.125 +AXD H122 H122 H H 0 -4.990 -0.248 -1.762 +AXD H131 H131 H H 0 -4.841 1.193 2.933 +AXD H132 H132 H H 0 -5.688 -0.120 2.637 +AXD H141 H141 H H 0 -7.063 1.427 3.614 +AXD H142 H142 H H 0 -6.778 2.445 2.599 +AXD H171 H171 H H 0 -0.726 0.946 1.607 +AXD H172 H172 H H 0 -1.349 -0.438 1.210 +AXD H19 H19 H H 0 5.314 -1.950 -0.386 +AXD H21 H21 H H 0 8.185 0.354 -2.003 +AXD H22 H22 H H 0 6.827 2.184 -1.656 +AXD H25 H25 H H 0 -4.068 -3.627 2.241 +AXD H261 H261 H H 0 1.929 0.364 -2.499 +AXD H262 H262 H H 0 0.672 1.332 -2.578 +AXD H263 H263 H H 0 0.468 -0.235 -2.671 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AXD N1 N(C[6]C[6]2C)(CCHH)(H) +AXD C2 C[6](C[6]C[6]HH)2(CH3)(NCH){1|N<3>,4|H<1>} +AXD C3 C[6](C[6]C[6]CN)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +AXD C4 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{1|C<3>,1|N<2>,1|N<3>,2|C<4>,2|H<1>} +AXD N5 N[6](C[6a]C[6a]N[6a])(C[6]C[6]HH)2{1|C<4>,2|C<3>,5|H<1>} +AXD C6 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{1|C<3>,1|N<2>,1|N<3>,2|C<4>,2|H<1>} +AXD C7 C[6](C[6]C[6]CN)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +AXD C8 C[5](C[5]C[5]HH)(N[5]C[5]C)(CC)(H){1|C<4>,3|H<1>} +AXD N9 N[5](C[5]C[5]CH)2(CCO){4|H<1>} +AXD C10 C[5](C[5]C[5]HH)(N[5]C[5]C)(CHHN)(H){1|C<2>,3|H<1>} +AXD C11 C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<2>,1|C<3>,1|H<1>} +AXD C12 C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,1|C<4>,1|H<1>} +AXD C13 C(C[5]C[5]N[5]H)(NHH)(H)2 +AXD N14 N(CC[5]HH)(H)2 +AXD C15 C(N[5]C[5]2)(CHHN)(O) +AXD O16 O(CN[5]C) +AXD C17 C(CN[5]O)(NC[6]H)(H)2 +AXD C18 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(N[6]C[6]2){2|C<3>,2|C<4>,5|H<1>} +AXD C19 C[6a](C[6a]N[6a]N[6])(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,2|C<4>} +AXD C20 C[6a](C[6a]C[6a]H)2(COO){1|H<1>,1|N<2>,1|N<3>} +AXD C21 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +AXD C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|N<3>,2|C<3>} +AXD N23 N[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>} +AXD C24 C(C[5]C[5]N[5]H)(CH) +AXD C25 C(CC[5])(H) +AXD C26 C(C[6]C[6]2N)(H)3 +AXD C27 C(C[6a]C[6a]2)(O)2 +AXD O28 O(CC[6a]O) +AXD O29 O(CC[6a]O) +AXD HN1 H(NC[6]C) +AXD H31 H(C[6]C[6]2H) +AXD H32 H(C[6]C[6]2H) +AXD H41 H(C[6]C[6]N[6]H) +AXD H42 H(C[6]C[6]N[6]H) +AXD H61 H(C[6]C[6]N[6]H) +AXD H62 H(C[6]C[6]N[6]H) +AXD H71 H(C[6]C[6]2H) +AXD H72 H(C[6]C[6]2H) +AXD H8 H(C[5]C[5]N[5]C) +AXD H10 H(C[5]C[5]N[5]C) +AXD H111 H(C[5]C[5]2H) +AXD H112 H(C[5]C[5]2H) +AXD H121 H(C[5]C[5]2H) +AXD H122 H(C[5]C[5]2H) +AXD H131 H(CC[5]HN) +AXD H132 H(CC[5]HN) +AXD H141 H(NCH) +AXD H142 H(NCH) +AXD H171 H(CCHN) +AXD H172 H(CCHN) +AXD H19 H(C[6a]C[6a]2) +AXD H21 H(C[6a]C[6a]2) +AXD H22 H(C[6a]C[6a]N[6a]) +AXD H25 H(CC) +AXD H261 H(CC[6]HH) +AXD H262 H(CC[6]HH) +AXD H263 H(CC[6]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AXD N1 C2 SINGLE n 1.489 0.0100 1.489 0.0100 -AXD N1 C17 SINGLE n 1.461 0.0118 1.461 0.0118 -AXD C2 C7 SINGLE n 1.538 0.0100 1.538 0.0100 -AXD C2 C3 SINGLE n 1.538 0.0100 1.538 0.0100 -AXD C2 C26 SINGLE n 1.524 0.0127 1.524 0.0127 -AXD C3 C4 SINGLE n 1.512 0.0143 1.512 0.0143 -AXD C4 N5 SINGLE n 1.465 0.0100 1.465 0.0100 -AXD N5 C18 SINGLE n 1.366 0.0103 1.366 0.0103 -AXD N5 C6 SINGLE n 1.465 0.0100 1.465 0.0100 -AXD C6 C7 SINGLE n 1.512 0.0143 1.512 0.0143 -AXD C8 C24 SINGLE n 1.474 0.0100 1.474 0.0100 -AXD C8 N9 SINGLE n 1.453 0.0130 1.453 0.0130 -AXD C8 C12 SINGLE n 1.523 0.0107 1.523 0.0107 -AXD N9 C10 SINGLE n 1.476 0.0129 1.476 0.0129 -AXD N9 C15 SINGLE n 1.366 0.0198 1.366 0.0198 -AXD C10 C13 SINGLE n 1.525 0.0112 1.525 0.0112 -AXD C10 C11 SINGLE n 1.526 0.0100 1.526 0.0100 -AXD C11 C12 SINGLE n 1.511 0.0200 1.511 0.0200 -AXD C13 N14 SINGLE n 1.483 0.0133 1.483 0.0133 -AXD C15 O16 DOUBLE n 1.227 0.0149 1.227 0.0149 -AXD C15 C17 SINGLE n 1.501 0.0161 1.501 0.0161 -AXD C18 N23 SINGLE y 1.345 0.0100 1.345 0.0100 -AXD C18 C19 DOUBLE y 1.386 0.0128 1.386 0.0128 -AXD C19 C20 SINGLE y 1.387 0.0100 1.387 0.0100 -AXD C20 C21 DOUBLE y 1.383 0.0101 1.383 0.0101 -AXD C20 C27 SINGLE n 1.498 0.0200 1.498 0.0200 -AXD C21 C22 SINGLE y 1.381 0.0100 1.381 0.0100 -AXD C22 N23 DOUBLE y 1.342 0.0100 1.342 0.0100 -AXD C24 C25 TRIPLE n 1.174 0.0107 1.174 0.0107 -AXD C27 O29 DOUBLE n 1.244 0.0200 1.244 0.0200 -AXD C27 O28 SINGLE n 1.244 0.0200 1.244 0.0200 -AXD N1 HN1 SINGLE n 1.036 0.0160 0.889 0.0200 -AXD C3 H31 SINGLE n 1.089 0.0100 0.981 0.0147 -AXD C3 H32 SINGLE n 1.089 0.0100 0.981 0.0147 -AXD C4 H41 SINGLE n 1.089 0.0100 0.981 0.0110 -AXD C4 H42 SINGLE n 1.089 0.0100 0.981 0.0110 -AXD C6 H61 SINGLE n 1.089 0.0100 0.981 0.0110 -AXD C6 H62 SINGLE n 1.089 0.0100 0.981 0.0110 -AXD C7 H71 SINGLE n 1.089 0.0100 0.981 0.0147 -AXD C7 H72 SINGLE n 1.089 0.0100 0.981 0.0147 -AXD C8 H8 SINGLE n 1.089 0.0100 0.991 0.0142 -AXD C10 H10 SINGLE n 1.089 0.0100 0.989 0.0157 -AXD C11 H111 SINGLE n 1.089 0.0100 0.983 0.0200 -AXD C11 H112 SINGLE n 1.089 0.0100 0.983 0.0200 -AXD C12 H121 SINGLE n 1.089 0.0100 0.983 0.0137 -AXD C12 H122 SINGLE n 1.089 0.0100 0.983 0.0137 -AXD C13 H131 SINGLE n 1.089 0.0100 0.980 0.0160 -AXD C13 H132 SINGLE n 1.089 0.0100 0.980 0.0160 -AXD N14 H141 SINGLE n 1.036 0.0160 0.907 0.0200 -AXD N14 H142 SINGLE n 1.036 0.0160 0.907 0.0200 -AXD N14 H143 SINGLE n 1.036 0.0160 0.907 0.0200 -AXD C17 H171 SINGLE n 1.089 0.0100 0.971 0.0200 -AXD C17 H172 SINGLE n 1.089 0.0100 0.971 0.0200 -AXD C19 H19 SINGLE n 1.082 0.0130 0.942 0.0177 -AXD C21 H21 SINGLE n 1.082 0.0130 0.944 0.0103 -AXD C22 H22 SINGLE n 1.082 0.0130 0.946 0.0126 -AXD C25 H25 SINGLE n 1.048 0.0100 0.950 0.0200 -AXD C26 H261 SINGLE n 1.089 0.0100 0.971 0.0171 -AXD C26 H262 SINGLE n 1.089 0.0100 0.971 0.0171 -AXD C26 H263 SINGLE n 1.089 0.0100 0.971 0.0171 +AXD N1 C2 SINGLE n 1.488 0.0100 1.488 0.0100 +AXD N1 C17 SINGLE n 1.457 0.0100 1.457 0.0100 +AXD C2 C7 SINGLE n 1.537 0.0101 1.537 0.0101 +AXD C2 C3 SINGLE n 1.537 0.0101 1.537 0.0101 +AXD C2 C26 SINGLE n 1.532 0.0100 1.532 0.0100 +AXD C3 C4 SINGLE n 1.511 0.0134 1.511 0.0134 +AXD C4 N5 SINGLE n 1.465 0.0100 1.465 0.0100 +AXD N5 C18 SINGLE n 1.374 0.0141 1.374 0.0141 +AXD N5 C6 SINGLE n 1.465 0.0100 1.465 0.0100 +AXD C6 C7 SINGLE n 1.511 0.0134 1.511 0.0134 +AXD C8 C24 SINGLE n 1.474 0.0100 1.474 0.0100 +AXD C8 N9 SINGLE n 1.457 0.0112 1.457 0.0112 +AXD C8 C12 SINGLE n 1.525 0.0127 1.525 0.0127 +AXD N9 C10 SINGLE n 1.482 0.0126 1.482 0.0126 +AXD N9 C15 SINGLE n 1.353 0.0179 1.353 0.0179 +AXD C10 C13 SINGLE n 1.525 0.0181 1.525 0.0181 +AXD C10 C11 SINGLE n 1.536 0.0103 1.536 0.0103 +AXD C11 C12 SINGLE n 1.526 0.0200 1.526 0.0200 +AXD C13 N14 SINGLE n 1.461 0.0200 1.461 0.0200 +AXD C15 O16 DOUBLE n 1.232 0.0162 1.232 0.0162 +AXD C15 C17 SINGLE n 1.517 0.0100 1.517 0.0100 +AXD C18 N23 SINGLE y 1.344 0.0100 1.344 0.0100 +AXD C18 C19 DOUBLE y 1.396 0.0100 1.396 0.0100 +AXD C19 C20 SINGLE y 1.390 0.0100 1.390 0.0100 +AXD C20 C21 DOUBLE y 1.383 0.0100 1.383 0.0100 +AXD C20 C27 SINGLE n 1.508 0.0147 1.508 0.0147 +AXD C21 C22 SINGLE y 1.381 0.0100 1.381 0.0100 +AXD C22 N23 DOUBLE y 1.344 0.0100 1.344 0.0100 +AXD C24 C25 TRIPLE n 1.179 0.0111 1.179 0.0111 +AXD C27 O29 DOUBLE n 1.255 0.0175 1.255 0.0175 +AXD C27 O28 SINGLE n 1.255 0.0175 1.255 0.0175 +AXD N1 HN1 SINGLE n 1.018 0.0520 0.874 0.0200 +AXD C3 H31 SINGLE n 1.092 0.0100 0.980 0.0107 +AXD C3 H32 SINGLE n 1.092 0.0100 0.980 0.0107 +AXD C4 H41 SINGLE n 1.092 0.0100 0.981 0.0155 +AXD C4 H42 SINGLE n 1.092 0.0100 0.981 0.0155 +AXD C6 H61 SINGLE n 1.092 0.0100 0.981 0.0155 +AXD C6 H62 SINGLE n 1.092 0.0100 0.981 0.0155 +AXD C7 H71 SINGLE n 1.092 0.0100 0.980 0.0107 +AXD C7 H72 SINGLE n 1.092 0.0100 0.980 0.0107 +AXD C8 H8 SINGLE n 1.092 0.0100 0.987 0.0135 +AXD C10 H10 SINGLE n 1.092 0.0100 0.994 0.0134 +AXD C11 H111 SINGLE n 1.092 0.0100 0.980 0.0163 +AXD C11 H112 SINGLE n 1.092 0.0100 0.980 0.0163 +AXD C12 H121 SINGLE n 1.092 0.0100 0.984 0.0200 +AXD C12 H122 SINGLE n 1.092 0.0100 0.984 0.0200 +AXD C13 H131 SINGLE n 1.092 0.0100 0.981 0.0171 +AXD C13 H132 SINGLE n 1.092 0.0100 0.981 0.0171 +AXD N14 H141 SINGLE n 1.018 0.0520 0.910 0.0200 +AXD N14 H142 SINGLE n 1.018 0.0520 0.910 0.0200 +AXD C17 H171 SINGLE n 1.092 0.0100 0.976 0.0135 +AXD C17 H172 SINGLE n 1.092 0.0100 0.976 0.0135 +AXD C19 H19 SINGLE n 1.085 0.0150 0.943 0.0186 +AXD C21 H21 SINGLE n 1.085 0.0150 0.946 0.0126 +AXD C22 H22 SINGLE n 1.085 0.0150 0.943 0.0145 +AXD C25 H25 SINGLE n 1.044 0.0220 0.953 0.0200 +AXD C26 H261 SINGLE n 1.092 0.0100 0.972 0.0162 +AXD C26 H262 SINGLE n 1.092 0.0100 0.972 0.0162 +AXD C26 H263 SINGLE n 1.092 0.0100 0.972 0.0162 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -156,117 +217,115 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AXD C2 N1 C17 114.477 2.43 -AXD C2 N1 HN1 112.476 3.00 -AXD C17 N1 HN1 109.185 3.00 -AXD N1 C2 C7 111.865 2.42 -AXD N1 C2 C3 111.865 2.42 -AXD N1 C2 C26 108.843 2.88 -AXD C7 C2 C3 108.584 1.53 -AXD C7 C2 C26 110.751 1.50 -AXD C3 C2 C26 110.751 1.50 -AXD C2 C3 C4 111.124 1.57 -AXD C2 C3 H31 108.666 1.54 -AXD C2 C3 H32 108.666 1.54 -AXD C4 C3 H31 109.491 1.50 -AXD C4 C3 H32 109.491 1.50 -AXD H31 C3 H32 108.019 1.50 -AXD C3 C4 N5 110.478 1.50 -AXD C3 C4 H41 109.565 1.50 -AXD C3 C4 H42 109.565 1.50 -AXD N5 C4 H41 109.264 1.50 -AXD N5 C4 H42 109.264 1.50 -AXD H41 C4 H42 108.202 1.50 -AXD C4 N5 C18 123.295 1.63 -AXD C4 N5 C6 113.410 1.54 -AXD C18 N5 C6 123.295 1.63 -AXD N5 C6 C7 110.478 1.50 -AXD N5 C6 H61 109.264 1.50 -AXD N5 C6 H62 109.264 1.50 -AXD C7 C6 H61 109.565 1.50 -AXD C7 C6 H62 109.565 1.50 -AXD H61 C6 H62 108.202 1.50 -AXD C2 C7 C6 111.124 1.57 -AXD C2 C7 H71 108.666 1.54 -AXD C2 C7 H72 108.666 1.54 -AXD C6 C7 H71 109.491 1.50 -AXD C6 C7 H72 109.491 1.50 -AXD H71 C7 H72 108.019 1.50 -AXD C24 C8 N9 112.395 3.00 -AXD C24 C8 C12 111.690 2.21 -AXD C24 C8 H8 108.916 2.10 -AXD N9 C8 C12 103.104 2.01 -AXD N9 C8 H8 110.535 1.50 -AXD C12 C8 H8 108.819 1.50 -AXD C8 N9 C10 109.056 3.00 -AXD C8 N9 C15 121.979 3.00 -AXD C10 N9 C15 125.245 2.86 -AXD N9 C10 C13 111.633 2.37 -AXD N9 C10 C11 102.816 1.50 -AXD N9 C10 H10 109.883 1.86 -AXD C13 C10 C11 115.412 3.00 -AXD C13 C10 H10 108.708 1.80 -AXD C11 C10 H10 109.529 1.50 -AXD C10 C11 C12 104.634 1.50 -AXD C10 C11 H111 110.817 1.50 -AXD C10 C11 H112 110.817 1.50 -AXD C12 C11 H111 110.811 1.50 -AXD C12 C11 H112 110.811 1.50 -AXD H111 C11 H112 108.922 1.50 -AXD C8 C12 C11 102.527 1.50 -AXD C8 C12 H121 111.011 1.50 -AXD C8 C12 H122 111.011 1.50 -AXD C11 C12 H121 110.811 1.50 -AXD C11 C12 H122 110.811 1.50 -AXD H121 C12 H122 108.922 1.50 -AXD C10 C13 N14 113.223 3.00 -AXD C10 C13 H131 108.624 1.50 -AXD C10 C13 H132 108.624 1.50 -AXD N14 C13 H131 108.967 1.50 -AXD N14 C13 H132 108.967 1.50 -AXD H131 C13 H132 107.717 1.50 -AXD C13 N14 H141 110.027 2.34 -AXD C13 N14 H142 110.027 2.34 -AXD C13 N14 H143 110.027 2.34 -AXD H141 N14 H142 109.063 1.50 -AXD H141 N14 H143 109.063 1.50 -AXD H142 N14 H143 109.063 1.50 -AXD N9 C15 O16 121.157 1.53 -AXD N9 C15 C17 118.102 1.50 -AXD O16 C15 C17 120.742 1.50 -AXD N1 C17 C15 114.120 1.50 -AXD N1 C17 H171 109.040 1.50 -AXD N1 C17 H172 109.040 1.50 -AXD C15 C17 H171 109.078 1.50 -AXD C15 C17 H172 109.078 1.50 -AXD H171 C17 H172 107.908 1.50 -AXD N5 C18 N23 116.617 1.50 -AXD N5 C18 C19 122.081 1.50 -AXD N23 C18 C19 121.302 1.50 -AXD C18 C19 C20 120.014 1.50 -AXD C18 C19 H19 120.725 1.50 -AXD C20 C19 H19 119.261 1.50 -AXD C19 C20 C21 119.173 1.50 -AXD C19 C20 C27 119.869 1.50 -AXD C21 C20 C27 120.959 1.50 -AXD C20 C21 C22 118.847 1.50 -AXD C20 C21 H21 120.729 1.50 -AXD C22 C21 H21 120.424 1.50 -AXD C21 C22 N23 122.893 1.50 -AXD C21 C22 H22 118.998 1.50 -AXD N23 C22 H22 118.108 1.88 -AXD C18 N23 C22 117.771 1.50 -AXD C8 C24 C25 175.946 2.62 -AXD C24 C25 H25 179.124 1.50 -AXD C2 C26 H261 109.465 1.50 -AXD C2 C26 H262 109.465 1.50 -AXD C2 C26 H263 109.465 1.50 -AXD H261 C26 H262 109.408 1.50 -AXD H261 C26 H263 109.408 1.50 -AXD H262 C26 H263 109.408 1.50 -AXD C20 C27 O29 117.791 1.50 -AXD C20 C27 O28 117.791 1.50 -AXD O29 C27 O28 124.418 1.50 +AXD C2 N1 C17 114.359 3.00 +AXD C2 N1 HN1 113.166 3.00 +AXD C17 N1 HN1 111.099 3.00 +AXD N1 C2 C7 107.537 3.00 +AXD N1 C2 C3 107.537 3.00 +AXD N1 C2 C26 111.759 1.50 +AXD C7 C2 C3 108.584 2.35 +AXD C7 C2 C26 110.896 2.05 +AXD C3 C2 C26 110.896 2.05 +AXD C2 C3 C4 111.120 2.93 +AXD C2 C3 H31 108.814 1.85 +AXD C2 C3 H32 108.814 1.85 +AXD C4 C3 H31 109.517 1.50 +AXD C4 C3 H32 109.517 1.50 +AXD H31 C3 H32 107.944 1.50 +AXD C3 C4 N5 110.495 1.50 +AXD C3 C4 H41 109.563 1.50 +AXD C3 C4 H42 109.563 1.50 +AXD N5 C4 H41 109.483 1.50 +AXD N5 C4 H42 109.483 1.50 +AXD H41 C4 H42 108.210 1.50 +AXD C4 N5 C18 123.114 1.99 +AXD C4 N5 C6 113.773 1.55 +AXD C18 N5 C6 123.114 1.99 +AXD N5 C6 C7 110.495 1.50 +AXD N5 C6 H61 109.483 1.50 +AXD N5 C6 H62 109.483 1.50 +AXD C7 C6 H61 109.563 1.50 +AXD C7 C6 H62 109.563 1.50 +AXD H61 C6 H62 108.210 1.50 +AXD C2 C7 C6 111.120 2.93 +AXD C2 C7 H71 108.814 1.85 +AXD C2 C7 H72 108.814 1.85 +AXD C6 C7 H71 109.517 1.50 +AXD C6 C7 H72 109.517 1.50 +AXD H71 C7 H72 107.944 1.50 +AXD C24 C8 N9 110.765 1.90 +AXD C24 C8 C12 111.454 3.00 +AXD C24 C8 H8 109.578 1.50 +AXD N9 C8 C12 102.837 1.50 +AXD N9 C8 H8 111.694 3.00 +AXD C12 C8 H8 109.651 1.50 +AXD C8 N9 C10 111.614 3.00 +AXD C8 N9 C15 123.094 3.00 +AXD C10 N9 C15 125.292 3.00 +AXD N9 C10 C13 111.048 2.50 +AXD N9 C10 C11 102.525 1.50 +AXD N9 C10 H10 109.896 2.03 +AXD C13 C10 C11 112.971 3.00 +AXD C13 C10 H10 109.716 1.50 +AXD C11 C10 H10 110.405 1.50 +AXD C10 C11 C12 104.723 1.63 +AXD C10 C11 H111 111.061 1.50 +AXD C10 C11 H112 111.061 1.50 +AXD C12 C11 H111 110.810 1.50 +AXD C12 C11 H112 110.810 1.50 +AXD H111 C11 H112 108.880 2.25 +AXD C8 C12 C11 102.741 1.50 +AXD C8 C12 H121 111.005 1.50 +AXD C8 C12 H122 111.005 1.50 +AXD C11 C12 H121 110.810 1.50 +AXD C11 C12 H122 110.810 1.50 +AXD H121 C12 H122 108.880 2.25 +AXD C10 C13 N14 110.715 3.00 +AXD C10 C13 H131 109.210 1.50 +AXD C10 C13 H132 109.210 1.50 +AXD N14 C13 H131 107.218 3.00 +AXD N14 C13 H132 107.218 3.00 +AXD H131 C13 H132 108.001 2.24 +AXD C13 N14 H141 114.894 3.00 +AXD C13 N14 H142 114.894 3.00 +AXD H141 N14 H142 107.839 3.00 +AXD N9 C15 O16 120.969 2.36 +AXD N9 C15 C17 116.652 2.87 +AXD O16 C15 C17 122.379 1.50 +AXD N1 C17 C15 113.416 3.00 +AXD N1 C17 H171 109.064 1.50 +AXD N1 C17 H172 109.064 1.50 +AXD C15 C17 H171 108.613 1.50 +AXD C15 C17 H172 108.613 1.50 +AXD H171 C17 H172 107.945 1.84 +AXD N5 C18 N23 116.471 1.50 +AXD N5 C18 C19 121.885 1.50 +AXD N23 C18 C19 121.644 2.52 +AXD C18 C19 C20 119.931 1.50 +AXD C18 C19 H19 120.779 1.50 +AXD C20 C19 H19 119.290 1.50 +AXD C19 C20 C21 119.111 1.50 +AXD C19 C20 C27 119.818 3.00 +AXD C21 C20 C27 121.071 3.00 +AXD C20 C21 C22 118.885 1.50 +AXD C20 C21 H21 120.738 1.50 +AXD C22 C21 H21 120.377 1.50 +AXD C21 C22 N23 122.828 1.50 +AXD C21 C22 H22 118.830 1.50 +AXD N23 C22 H22 118.343 1.50 +AXD C18 N23 C22 117.602 1.50 +AXD C8 C24 C25 180.000 3.00 +AXD C24 C25 H25 180.000 3.00 +AXD C2 C26 H261 109.465 1.50 +AXD C2 C26 H262 109.465 1.50 +AXD C2 C26 H263 109.465 1.50 +AXD H261 C26 H262 109.429 1.50 +AXD H261 C26 H263 109.429 1.50 +AXD H262 C26 H263 109.429 1.50 +AXD C20 C27 O29 117.818 1.93 +AXD C20 C27 O28 117.818 1.93 +AXD O29 C27 O28 124.364 2.43 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -277,33 +336,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AXD sp3_sp3_51 C26 C2 N1 C17 60.000 10.0 3 -AXD sp3_sp3_52 C15 C17 N1 C2 180.000 10.0 3 -AXD sp3_sp3_10 C10 C11 C12 C8 -60.000 10.0 3 -AXD sp3_sp3_94 C10 C13 N14 H141 180.000 10.0 3 -AXD sp2_sp3_29 O16 C15 C17 N1 -60.000 10.0 6 -AXD const_19 N5 C18 C19 C20 180.000 10.0 2 -AXD const_sp2_sp2_2 N5 C18 N23 C22 180.000 5.0 2 -AXD const_14 C18 C19 C20 C27 180.000 10.0 2 -AXD const_11 C27 C20 C21 C22 180.000 10.0 2 -AXD sp2_sp2_9 C19 C20 C27 O29 180.000 5.0 2 -AXD sp3_sp3_61 N1 C2 C3 C4 60.000 10.0 3 -AXD sp3_sp3_67 N1 C2 C26 H261 180.000 10.0 3 -AXD sp3_sp3_25 N1 C2 C7 C6 180.000 10.0 3 -AXD const_sp2_sp2_5 C20 C21 C22 N23 0.000 5.0 2 -AXD const_sp2_sp2_3 C21 C22 N23 C18 0.000 5.0 2 -AXD other_tor_1 C8 C24 C25 H25 180.000 10.0 1 -AXD sp3_sp3_37 C2 C3 C4 N5 60.000 10.0 3 -AXD sp2_sp3_22 C18 N5 C4 C3 180.000 10.0 6 -AXD sp2_sp2_3 N23 C18 N5 C4 0.000 5.0 2 -AXD sp2_sp3_13 C4 N5 C6 C7 0.000 10.0 6 -AXD sp3_sp3_28 N5 C6 C7 C2 -60.000 10.0 3 -AXD sp3_sp3_77 C11 C12 C8 C24 -60.000 10.0 3 -AXD sp2_sp3_5 C15 N9 C8 C24 -60.000 10.0 6 -AXD sp2_sp2_7 O16 C15 N9 C8 0.000 5.0 2 -AXD sp2_sp3_11 C15 N9 C10 C13 -60.000 10.0 6 -AXD sp3_sp3_4 C13 C10 C11 C12 -60.000 10.0 3 -AXD sp3_sp3_85 N9 C10 C13 N14 180.000 10.0 3 +AXD sp3_sp3_1 C26 C2 N1 C17 60.000 10.0 3 +AXD sp3_sp3_2 C15 C17 N1 C2 180.000 10.0 3 +AXD sp3_sp3_3 C10 C11 C12 C8 -60.000 10.0 3 +AXD sp3_sp3_4 C10 C13 N14 H141 180.000 10.0 3 +AXD sp2_sp3_1 O16 C15 C17 N1 -60.000 20.0 6 +AXD const_0 N5 C18 C19 C20 180.000 0.0 1 +AXD const_1 N5 C18 N23 C22 180.000 0.0 1 +AXD const_2 C18 C19 C20 C27 180.000 0.0 1 +AXD const_3 C27 C20 C21 C22 180.000 0.0 1 +AXD sp2_sp2_1 C19 C20 C27 O29 180.000 5.0 2 +AXD sp3_sp3_5 N1 C2 C3 C4 60.000 10.0 3 +AXD sp3_sp3_6 N1 C2 C26 H261 180.000 10.0 3 +AXD sp3_sp3_7 N1 C2 C7 C6 180.000 10.0 3 +AXD const_4 C20 C21 C22 N23 0.000 0.0 1 +AXD const_5 C21 C22 N23 C18 0.000 0.0 1 +AXD sp3_sp3_8 C2 C3 C4 N5 60.000 10.0 3 +AXD sp2_sp3_2 C18 N5 C4 C3 180.000 20.0 6 +AXD sp2_sp2_2 N23 C18 N5 C4 0.000 5.0 2 +AXD sp2_sp3_3 C4 N5 C6 C7 0.000 20.0 6 +AXD sp3_sp3_9 N5 C6 C7 C2 -60.000 10.0 3 +AXD sp3_sp3_10 C11 C12 C8 C24 -60.000 10.0 3 +AXD sp2_sp3_4 C15 N9 C8 C24 -60.000 20.0 6 +AXD sp2_sp2_3 O16 C15 N9 C8 0.000 5.0 2 +AXD sp2_sp3_5 C15 N9 C10 C13 -60.000 20.0 6 +AXD sp3_sp3_11 C13 C10 C11 C12 -60.000 10.0 3 +AXD sp3_sp3_12 N9 C10 C13 N14 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -312,57 +371,87 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -AXD chir_1 C2 N1 C7 C3 both -AXD chir_2 C8 N9 C24 C12 negative -AXD chir_3 C10 N9 C13 C11 positive -AXD chir_4 N1 C2 C17 HN1 both +AXD chir_1 C8 N9 C24 C12 negative +AXD chir_2 C10 N9 C13 C11 positive +AXD chir_3 C2 N1 C7 C3 both +AXD chir_4 N1 C2 C17 HN1 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -AXD plan-1 C18 0.020 -AXD plan-1 C19 0.020 -AXD plan-1 C20 0.020 -AXD plan-1 C21 0.020 -AXD plan-1 C22 0.020 -AXD plan-1 C27 0.020 -AXD plan-1 H19 0.020 -AXD plan-1 H21 0.020 -AXD plan-1 H22 0.020 -AXD plan-1 N23 0.020 -AXD plan-1 N5 0.020 -AXD plan-2 C18 0.020 -AXD plan-2 C4 0.020 -AXD plan-2 C6 0.020 -AXD plan-2 N5 0.020 -AXD plan-3 C15 0.020 -AXD plan-3 C17 0.020 -AXD plan-3 N9 0.020 -AXD plan-3 O16 0.020 -AXD plan-4 C20 0.020 -AXD plan-4 C27 0.020 -AXD plan-4 O28 0.020 -AXD plan-4 O29 0.020 +AXD plan-1 C18 0.020 +AXD plan-1 C19 0.020 +AXD plan-1 C20 0.020 +AXD plan-1 C21 0.020 +AXD plan-1 C22 0.020 +AXD plan-1 C27 0.020 +AXD plan-1 H19 0.020 +AXD plan-1 H21 0.020 +AXD plan-1 H22 0.020 +AXD plan-1 N23 0.020 +AXD plan-1 N5 0.020 +AXD plan-2 C18 0.020 +AXD plan-2 C4 0.020 +AXD plan-2 C6 0.020 +AXD plan-2 N5 0.020 +AXD plan-3 C10 0.020 +AXD plan-3 C15 0.020 +AXD plan-3 C8 0.020 +AXD plan-3 N9 0.020 +AXD plan-4 C15 0.020 +AXD plan-4 C17 0.020 +AXD plan-4 N9 0.020 +AXD plan-4 O16 0.020 +AXD plan-5 C20 0.020 +AXD plan-5 C27 0.020 +AXD plan-5 O28 0.020 +AXD plan-5 O29 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +AXD ring-1 C8 NO +AXD ring-1 N9 NO +AXD ring-1 C10 NO +AXD ring-1 C11 NO +AXD ring-1 C12 NO +AXD ring-2 C18 YES +AXD ring-2 C19 YES +AXD ring-2 C20 YES +AXD ring-2 C21 YES +AXD ring-2 C22 YES +AXD ring-2 N23 YES +AXD ring-3 C2 NO +AXD ring-3 C3 NO +AXD ring-3 C4 NO +AXD ring-3 N5 NO +AXD ring-3 C6 NO +AXD ring-3 C7 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -AXD SMILES ACDLabs 10.04 O=C(O)c1cc(ncc1)N3CCC(NCC(=O)N2C(C#C)CCC2CN)(CC3)C -AXD SMILES_CANONICAL CACTVS 3.341 CC1(CCN(CC1)c2cc(ccn2)C(O)=O)NCC(=O)N3[C@H](CN)CC[C@@H]3C#C -AXD SMILES CACTVS 3.341 CC1(CCN(CC1)c2cc(ccn2)C(O)=O)NCC(=O)N3[CH](CN)CC[CH]3C#C -AXD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1(CCN(CC1)c2cc(ccn2)C(=O)O)NCC(=O)N3[C@@H](CC[C@@H]3C#C)CN -AXD SMILES "OpenEye OEToolkits" 1.5.0 CC1(CCN(CC1)c2cc(ccn2)C(=O)O)NCC(=O)N3C(CCC3C#C)CN -AXD InChI InChI 1.03 InChI=1S/C21H29N5O3/c1-3-16-4-5-17(13-22)26(16)19(27)14-24-21(2)7-10-25(11-8-21)18-12-15(20(28)29)6-9-23-18/h1,6,9,12,16-17,24H,4-5,7-8,10-11,13-14,22H2,2H3,(H,28,29)/t16-,17-/m0/s1 -AXD InChIKey InChI 1.03 SDLYKSXRUIHFDH-IRXDYDNUSA-N +AXD SMILES ACDLabs 10.04 "O=C(O)c1cc(ncc1)N3CCC(NCC(=O)N2C(C#C)CCC2CN)(CC3)C" +AXD SMILES_CANONICAL CACTVS 3.341 "CC1(CCN(CC1)c2cc(ccn2)C(O)=O)NCC(=O)N3[C@H](CN)CC[C@@H]3C#C" +AXD SMILES CACTVS 3.341 "CC1(CCN(CC1)c2cc(ccn2)C(O)=O)NCC(=O)N3[CH](CN)CC[CH]3C#C" +AXD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1(CCN(CC1)c2cc(ccn2)C(=O)O)NCC(=O)N3[C@@H](CC[C@@H]3C#C)CN" +AXD SMILES "OpenEye OEToolkits" 1.5.0 "CC1(CCN(CC1)c2cc(ccn2)C(=O)O)NCC(=O)N3C(CCC3C#C)CN" +AXD InChI InChI 1.03 "InChI=1S/C21H29N5O3/c1-3-16-4-5-17(13-22)26(16)19(27)14-24-21(2)7-10-25(11-8-21)18-12-15(20(28)29)6-9-23-18/h1,6,9,12,16-17,24H,4-5,7-8,10-11,13-14,22H2,2H3,(H,28,29)/t16-,17-/m0/s1" +AXD InChIKey InChI 1.03 SDLYKSXRUIHFDH-IRXDYDNUSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -AXD acedrg 243 "dictionary generator" -AXD acedrg_database 11 "data source" -AXD rdkit 2017.03.2 "Chemoinformatics tool" -AXD refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AXD acedrg 326 "dictionary generator" +AXD acedrg_database 12 "data source" +AXD rdkit 2023.03.3 "Chemoinformatics tool" +AXD servalcat 0.4.120 'optimization tool' diff --git a/a/AZ6.cif b/a/AZ6.cif index df553fef1..fa6338762 100644 --- a/a/AZ6.cif +++ b/a/AZ6.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,146 +7,210 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AZ6 AZ6 3-[({2-[4-({[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl}sulfonyl)piperazin-1-yl]pyrimidin-5-yl}oxy)methyl]benzonitrile NON-POLYMER 57 34 . -# +AZ6 AZ6 "3-[({2-[4-({[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl}sulfonyl)piperazin-1-yl]pyrimidin-5-yl}oxy)methyl]benzonitrile" NON-POLYMER 57 34 . + data_comp_AZ6 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AZ6 C1 C CH3 0 37.392 -14.708 21.754 -AZ6 C2 C CT 0 38.490 -14.029 20.933 -AZ6 C3 C CH2 0 39.745 -14.922 20.908 -AZ6 O4 O O 0 38.625 -10.523 20.625 -AZ6 O5 O O 0 37.635 -14.546 18.689 -AZ6 N6 N NR5 0 38.777 -12.673 21.409 -AZ6 C7 C CH2 0 42.155 -12.581 18.452 -AZ6 C8 C CR6 0 43.620 -14.089 15.593 -AZ6 C9 C CR16 0 45.095 -14.981 14.090 -AZ6 C10 C CR6 0 44.793 -13.960 13.206 -AZ6 C11 C CH2 0 45.049 -14.871 10.995 -AZ6 C12 C CR6 0 45.864 -14.640 9.753 -AZ6 C13 C CR16 0 45.251 -14.433 8.525 -AZ6 C14 C CR16 0 46.008 -14.221 7.381 -AZ6 C15 C CR16 0 47.388 -14.213 7.445 -AZ6 C16 C CR6 0 48.011 -14.420 8.669 -AZ6 C19 C CR16 0 43.870 -13.004 13.596 -AZ6 C20 C CR5 0 38.491 -11.733 20.502 -AZ6 C21 C CR5 0 37.988 -13.734 19.524 -AZ6 S1 S S3 0 41.323 -14.222 20.406 -AZ6 O1 O O 0 41.619 -13.141 21.291 -AZ6 O2 O O 0 42.255 -15.300 20.319 -AZ6 N1 N NT 0 41.172 -13.600 18.896 -AZ6 C4 C CH2 0 40.797 -14.511 17.783 -AZ6 C5 C CH2 0 42.015 -15.148 17.145 -AZ6 N2 N NR6 0 43.033 -14.154 16.804 -AZ6 C6 C CH2 0 43.389 -13.258 17.903 -AZ6 N3 N NRD6 0 44.512 -15.057 15.292 -AZ6 O3 O O2 0 45.399 -13.887 11.976 -AZ6 C17 C CSP 0 49.441 -14.416 8.759 -AZ6 N4 N NSP 0 50.588 -14.369 8.849 -AZ6 C18 C CR16 0 47.248 -14.633 9.813 -AZ6 N5 N NRD6 0 43.274 -13.058 14.793 -AZ6 N7 N NR5 0 38.006 -12.377 19.369 -AZ6 H1 H H 0 37.203 -15.583 21.382 -AZ6 H2 H H 0 36.587 -14.166 21.728 -AZ6 H3 H H 0 37.686 -14.805 22.673 -AZ6 H4 H H 0 39.562 -15.680 20.315 -AZ6 H5 H H 0 39.873 -15.282 21.810 -AZ6 H6 H H 0 39.099 -12.496 22.196 -AZ6 H7 H H 0 41.759 -12.023 17.754 -AZ6 H8 H H 0 42.407 -11.998 19.195 -AZ6 H9 H H 0 45.725 -15.644 13.842 -AZ6 H10 H H 0 45.227 -15.767 11.345 -AZ6 H11 H H 0 44.096 -14.805 10.788 -AZ6 H12 H H 0 44.309 -14.436 8.466 -AZ6 H13 H H 0 45.579 -14.082 6.558 -AZ6 H14 H H 0 47.897 -14.069 6.667 -AZ6 H15 H H 0 43.652 -12.296 13.005 -AZ6 H16 H H 0 40.309 -14.009 17.101 -AZ6 H17 H H 0 40.206 -15.216 18.113 -AZ6 H18 H H 0 41.738 -15.624 16.333 -AZ6 H19 H H 0 42.398 -15.806 17.760 -AZ6 H20 H H 0 43.824 -13.771 18.616 -AZ6 H21 H H 0 44.021 -12.577 17.588 -AZ6 H22 H H 0 47.677 -14.772 10.642 -AZ6 H23 H H 0 37.736 -11.939 18.620 +AZ6 C1 C1 C CH3 0 -7.397 0.672 0.681 +AZ6 C2 C2 C CT 0 -6.435 -0.495 0.397 +AZ6 C3 C3 C CH2 0 -4.953 -0.170 0.731 +AZ6 O4 O4 O O 0 -7.281 -2.882 -2.060 +AZ6 O5 O5 O O 0 -6.957 -1.878 2.379 +AZ6 N6 N6 N NH1 0 -6.573 -0.969 -0.978 +AZ6 C7 C7 C CH2 0 -1.642 2.025 -0.660 +AZ6 C8 C8 C CR6 0 1.644 1.447 0.748 +AZ6 C9 C9 C CR16 0 3.646 0.460 1.276 +AZ6 C10 C10 C CR6 0 4.348 1.484 0.663 +AZ6 C11 C11 C CH2 0 6.759 0.761 1.015 +AZ6 C12 C12 C CR6 0 6.864 -0.438 0.113 +AZ6 C13 C13 C CR16 0 6.651 -1.723 0.586 +AZ6 C14 C14 C CR16 0 6.753 -2.815 -0.258 +AZ6 C15 C15 C CR16 0 7.073 -2.645 -1.590 +AZ6 C16 C16 C CR6 0 7.289 -1.366 -2.072 +AZ6 C19 C19 C CR16 0 3.581 2.484 0.098 +AZ6 C20 C20 C CR5 0 -7.049 -2.225 -1.064 +AZ6 C21 C21 C CR5 0 -6.901 -1.746 1.165 +AZ6 S1 S1 S S3 0 -3.961 0.641 -0.536 +AZ6 O1 O1 O O 0 -3.855 -0.283 -1.625 +AZ6 O2 O2 O O 0 -4.628 1.889 -0.768 +AZ6 N1 N1 N N30 0 -2.423 0.949 0.013 +AZ6 C4 C4 C CH2 0 -1.568 -0.189 0.452 +AZ6 C5 C5 C CH2 0 -0.509 0.331 1.404 +AZ6 N2 N2 N NH0 0 0.262 1.430 0.795 +AZ6 C6 C6 C CH2 0 -0.577 2.532 0.293 +AZ6 N3 N3 N N20 0 2.316 0.429 1.327 +AZ6 O3 O3 O O 0 5.711 1.633 0.543 +AZ6 C17 C17 C CSP 0 7.623 -1.164 -3.458 +AZ6 N4 N4 N NSP 0 7.888 -1.004 -4.559 +AZ6 C18 C18 C CR16 0 7.188 -0.273 -1.225 +AZ6 N5 N5 N N20 0 2.251 2.482 0.130 +AZ6 N7 N7 N NH1 0 -7.239 -2.679 0.242 +AZ6 H1 H1 H H 0 -7.144 1.442 0.146 +AZ6 H2 H2 H H 0 -7.358 0.905 1.623 +AZ6 H3 H3 H H 0 -8.303 0.407 0.454 +AZ6 H4 H4 H H 0 -4.496 -1.014 0.937 +AZ6 H5 H5 H H 0 -4.918 0.386 1.541 +AZ6 H6 H6 H H 0 -6.369 -0.490 -1.664 +AZ6 H7 H7 H H 0 -1.222 1.680 -1.472 +AZ6 H8 H8 H H 0 -2.229 2.764 -0.911 +AZ6 H9 H9 H H 0 4.123 -0.244 1.675 +AZ6 H10 H10 H H 0 7.611 1.245 1.018 +AZ6 H11 H11 H H 0 6.565 0.479 1.933 +AZ6 H12 H12 H H 0 6.432 -1.855 1.495 +AZ6 H13 H13 H H 0 6.605 -3.678 0.078 +AZ6 H14 H14 H H 0 7.141 -3.392 -2.161 +AZ6 H15 H15 H H 0 4.019 3.198 -0.329 +AZ6 H16 H16 H H 0 -2.107 -0.865 0.905 +AZ6 H17 H17 H H 0 -1.140 -0.608 -0.320 +AZ6 H18 H18 H H 0 -0.942 0.650 2.224 +AZ6 H19 H19 H H 0 0.081 -0.408 1.649 +AZ6 H20 H20 H H 0 -0.031 3.194 -0.173 +AZ6 H21 H21 H H 0 -1.011 2.983 1.047 +AZ6 H22 H22 H H 0 7.335 0.598 -1.561 +AZ6 H23 H23 H H 0 -7.538 -3.463 0.433 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AZ6 C1 C(C[5]C[5]N[5]C)(H)3 +AZ6 C2 C[5](C[5]N[5]O)(N[5]C[5]H)(CHHS)(CH3){1|H<1>,1|O<1>} +AZ6 C3 C(C[5]C[5]N[5]C)(SN[6]OO)(H)2 +AZ6 O4 O(C[5]N[5]2) +AZ6 O5 O(C[5]C[5]N[5]) +AZ6 N6 N[5](C[5]C[5]CC)(C[5]N[5]O)(H){1|H<1>,1|O<1>} +AZ6 C7 C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>} +AZ6 C8 C[6a](N[6a]C[6a])2(N[6]C[6]2){1|C<3>,2|C<4>,6|H<1>} +AZ6 C9 C[6a](C[6a]C[6a]O)(N[6a]C[6a])(H){1|H<1>,1|N<2>,1|N<3>} +AZ6 C10 C[6a](C[6a]N[6a]H)2(OC){1|C<3>} +AZ6 C11 C(C[6a]C[6a]2)(OC[6a])(H)2 +AZ6 C12 C[6a](C[6a]C[6a]H)2(CHHO){1|C<2>,1|C<3>,1|H<1>} +AZ6 C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +AZ6 C14 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|C<4>} +AZ6 C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +AZ6 C16 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|H<1>} +AZ6 C19 C[6a](C[6a]C[6a]O)(N[6a]C[6a])(H){1|H<1>,1|N<2>,1|N<3>} +AZ6 C20 C[5](N[5]C[5]H)2(O){1|O<1>,2|C<4>} +AZ6 C21 C[5](C[5]N[5]CC)(N[5]C[5]H)(O){1|H<1>,1|O<1>} +AZ6 S1 S(N[6]C[6]2)(CC[5]HH)(O)2 +AZ6 O1 O(SN[6]CO) +AZ6 O2 O(SN[6]CO) +AZ6 N1 N[6](C[6]C[6]HH)2(SCOO){1|N<3>,4|H<1>} +AZ6 C4 C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>} +AZ6 C5 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<4>,1|S<4>,2|H<1>,2|N<2>} +AZ6 N2 N[6](C[6a]N[6a]2)(C[6]C[6]HH)2{1|N<3>,2|C<3>,4|H<1>} +AZ6 C6 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<4>,1|S<4>,2|H<1>,2|N<2>} +AZ6 N3 N[6a](C[6a]N[6a]N[6])(C[6a]C[6a]H){1|C<3>,1|O<2>,2|C<4>} +AZ6 O3 O(C[6a]C[6a]2)(CC[6a]HH) +AZ6 C17 C(C[6a]C[6a]2)(N) +AZ6 N4 N(CC[6a]) +AZ6 C18 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +AZ6 N5 N[6a](C[6a]N[6a]N[6])(C[6a]C[6a]H){1|C<3>,1|O<2>,2|C<4>} +AZ6 N7 N[5](C[5]C[5]O)(C[5]N[5]O)(H){1|H<1>,2|C<4>} +AZ6 H1 H(CC[5]HH) +AZ6 H2 H(CC[5]HH) +AZ6 H3 H(CC[5]HH) +AZ6 H4 H(CC[5]HS) +AZ6 H5 H(CC[5]HS) +AZ6 H6 H(N[5]C[5]2) +AZ6 H7 H(C[6]C[6]N[6]H) +AZ6 H8 H(C[6]C[6]N[6]H) +AZ6 H9 H(C[6a]C[6a]N[6a]) +AZ6 H10 H(CC[6a]HO) +AZ6 H11 H(CC[6a]HO) +AZ6 H12 H(C[6a]C[6a]2) +AZ6 H13 H(C[6a]C[6a]2) +AZ6 H14 H(C[6a]C[6a]2) +AZ6 H15 H(C[6a]C[6a]N[6a]) +AZ6 H16 H(C[6]C[6]N[6]H) +AZ6 H17 H(C[6]C[6]N[6]H) +AZ6 H18 H(C[6]C[6]N[6]H) +AZ6 H19 H(C[6]C[6]N[6]H) +AZ6 H20 H(C[6]C[6]N[6]H) +AZ6 H21 H(C[6]C[6]N[6]H) +AZ6 H22 H(C[6a]C[6a]2) +AZ6 H23 H(N[5]C[5]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AZ6 C14 C15 SINGLE y 1.377 0.0109 1.377 0.0109 -AZ6 C13 C14 DOUBLE y 1.383 0.0105 1.383 0.0105 -AZ6 C15 C16 DOUBLE y 1.384 0.0119 1.384 0.0119 -AZ6 C12 C13 SINGLE y 1.383 0.0105 1.383 0.0105 -AZ6 C16 C17 SINGLE n 1.433 0.0140 1.433 0.0140 -AZ6 C16 C18 SINGLE y 1.389 0.0100 1.389 0.0100 -AZ6 C17 N4 TRIPLE n 1.149 0.0200 1.149 0.0200 -AZ6 C12 C18 DOUBLE y 1.382 0.0100 1.382 0.0100 -AZ6 C11 C12 SINGLE n 1.502 0.0100 1.502 0.0100 -AZ6 C11 O3 SINGLE n 1.432 0.0146 1.432 0.0146 -AZ6 C10 O3 SINGLE n 1.372 0.0110 1.372 0.0110 -AZ6 C9 C10 DOUBLE y 1.382 0.0100 1.382 0.0100 -AZ6 C10 C19 SINGLE y 1.382 0.0100 1.382 0.0100 -AZ6 C9 N3 SINGLE y 1.334 0.0100 1.334 0.0100 -AZ6 C19 N5 DOUBLE y 1.334 0.0100 1.334 0.0100 -AZ6 C8 N3 DOUBLE y 1.345 0.0100 1.345 0.0100 -AZ6 C8 N5 SINGLE y 1.345 0.0100 1.345 0.0100 -AZ6 C8 N2 SINGLE n 1.346 0.0100 1.346 0.0100 -AZ6 C5 N2 SINGLE n 1.459 0.0100 1.459 0.0100 -AZ6 N2 C6 SINGLE n 1.459 0.0100 1.459 0.0100 -AZ6 C4 C5 SINGLE n 1.511 0.0100 1.511 0.0100 -AZ6 C7 C6 SINGLE n 1.511 0.0100 1.511 0.0100 -AZ6 N1 C4 SINGLE n 1.481 0.0100 1.481 0.0100 -AZ6 O5 C21 DOUBLE n 1.217 0.0149 1.217 0.0149 -AZ6 C21 N7 SINGLE n 1.367 0.0102 1.367 0.0102 -AZ6 C20 N7 SINGLE n 1.390 0.0100 1.390 0.0100 -AZ6 C7 N1 SINGLE n 1.481 0.0100 1.481 0.0100 -AZ6 S1 N1 SINGLE n 1.635 0.0101 1.635 0.0101 -AZ6 C2 C21 SINGLE n 1.525 0.0100 1.525 0.0100 -AZ6 O4 C20 DOUBLE n 1.223 0.0100 1.223 0.0100 -AZ6 N6 C20 SINGLE n 1.337 0.0100 1.337 0.0100 -AZ6 C2 N6 SINGLE n 1.464 0.0100 1.464 0.0100 -AZ6 C2 C3 SINGLE n 1.536 0.0100 1.536 0.0100 -AZ6 C1 C2 SINGLE n 1.529 0.0131 1.529 0.0131 -AZ6 S1 O2 DOUBLE n 1.428 0.0100 1.428 0.0100 -AZ6 C3 S1 SINGLE n 1.783 0.0200 1.783 0.0200 -AZ6 S1 O1 DOUBLE n 1.428 0.0100 1.428 0.0100 -AZ6 C1 H1 SINGLE n 1.089 0.0100 0.970 0.0163 -AZ6 C1 H2 SINGLE n 1.089 0.0100 0.970 0.0163 -AZ6 C1 H3 SINGLE n 1.089 0.0100 0.970 0.0163 -AZ6 C3 H4 SINGLE n 1.089 0.0100 0.980 0.0160 -AZ6 C3 H5 SINGLE n 1.089 0.0100 0.980 0.0160 -AZ6 N6 H6 SINGLE n 1.016 0.0100 0.869 0.0200 -AZ6 C7 H7 SINGLE n 1.089 0.0100 0.978 0.0101 -AZ6 C7 H8 SINGLE n 1.089 0.0100 0.978 0.0101 -AZ6 C9 H9 SINGLE n 1.082 0.0130 0.947 0.0102 -AZ6 C11 H10 SINGLE n 1.089 0.0100 0.978 0.0133 -AZ6 C11 H11 SINGLE n 1.089 0.0100 0.978 0.0133 -AZ6 C13 H12 SINGLE n 1.082 0.0130 0.944 0.0174 -AZ6 C14 H13 SINGLE n 1.082 0.0130 0.938 0.0101 -AZ6 C15 H14 SINGLE n 1.082 0.0130 0.941 0.0168 -AZ6 C19 H15 SINGLE n 1.082 0.0130 0.947 0.0102 -AZ6 C4 H16 SINGLE n 1.089 0.0100 0.978 0.0101 -AZ6 C4 H17 SINGLE n 1.089 0.0100 0.978 0.0101 -AZ6 C5 H18 SINGLE n 1.089 0.0100 0.980 0.0193 -AZ6 C5 H19 SINGLE n 1.089 0.0100 0.980 0.0193 -AZ6 C6 H20 SINGLE n 1.089 0.0100 0.980 0.0193 -AZ6 C6 H21 SINGLE n 1.089 0.0100 0.980 0.0193 -AZ6 C18 H22 SINGLE n 1.082 0.0130 0.944 0.0123 -AZ6 N7 H23 SINGLE n 1.016 0.0100 0.909 0.0200 +AZ6 C14 C15 SINGLE y 1.380 0.0112 1.380 0.0112 +AZ6 C13 C14 DOUBLE y 1.383 0.0130 1.383 0.0130 +AZ6 C15 C16 DOUBLE y 1.384 0.0100 1.384 0.0100 +AZ6 C12 C13 SINGLE y 1.383 0.0121 1.383 0.0121 +AZ6 C16 C17 SINGLE n 1.440 0.0100 1.440 0.0100 +AZ6 C16 C18 SINGLE y 1.388 0.0100 1.388 0.0100 +AZ6 C17 N4 TRIPLE n 1.143 0.0104 1.143 0.0104 +AZ6 C12 C18 DOUBLE y 1.387 0.0100 1.387 0.0100 +AZ6 C11 C12 SINGLE n 1.501 0.0100 1.501 0.0100 +AZ6 C11 O3 SINGLE n 1.434 0.0150 1.434 0.0150 +AZ6 C10 O3 SINGLE n 1.371 0.0100 1.371 0.0100 +AZ6 C9 C10 DOUBLE y 1.381 0.0100 1.381 0.0100 +AZ6 C10 C19 SINGLE y 1.381 0.0100 1.381 0.0100 +AZ6 C9 N3 SINGLE y 1.331 0.0100 1.331 0.0100 +AZ6 C19 N5 DOUBLE y 1.331 0.0100 1.331 0.0100 +AZ6 C8 N3 DOUBLE y 1.346 0.0111 1.346 0.0111 +AZ6 C8 N5 SINGLE y 1.346 0.0111 1.346 0.0111 +AZ6 C8 N2 SINGLE n 1.366 0.0100 1.366 0.0100 +AZ6 C5 N2 SINGLE n 1.460 0.0100 1.460 0.0100 +AZ6 N2 C6 SINGLE n 1.460 0.0100 1.460 0.0100 +AZ6 C4 C5 SINGLE n 1.512 0.0105 1.512 0.0105 +AZ6 C7 C6 SINGLE n 1.512 0.0105 1.512 0.0105 +AZ6 N1 C4 SINGLE n 1.481 0.0100 1.481 0.0100 +AZ6 O5 C21 DOUBLE n 1.221 0.0100 1.221 0.0100 +AZ6 C21 N7 SINGLE n 1.355 0.0100 1.355 0.0100 +AZ6 C20 N7 SINGLE n 1.396 0.0100 1.396 0.0100 +AZ6 C7 N1 SINGLE n 1.481 0.0100 1.481 0.0100 +AZ6 S1 N1 SINGLE n 1.631 0.0200 1.631 0.0200 +AZ6 C2 C21 SINGLE n 1.534 0.0156 1.534 0.0156 +AZ6 O4 C20 DOUBLE n 1.216 0.0100 1.216 0.0100 +AZ6 N6 C20 SINGLE n 1.346 0.0100 1.346 0.0100 +AZ6 C2 N6 SINGLE n 1.460 0.0100 1.460 0.0100 +AZ6 C2 C3 SINGLE n 1.545 0.0122 1.545 0.0122 +AZ6 C1 C2 SINGLE n 1.535 0.0113 1.535 0.0113 +AZ6 S1 O2 DOUBLE n 1.433 0.0100 1.433 0.0100 +AZ6 C3 S1 SINGLE n 1.786 0.0200 1.786 0.0200 +AZ6 S1 O1 DOUBLE n 1.433 0.0100 1.433 0.0100 +AZ6 C1 H1 SINGLE n 1.092 0.0100 0.971 0.0172 +AZ6 C1 H2 SINGLE n 1.092 0.0100 0.971 0.0172 +AZ6 C1 H3 SINGLE n 1.092 0.0100 0.971 0.0172 +AZ6 C3 H4 SINGLE n 1.092 0.0100 0.981 0.0162 +AZ6 C3 H5 SINGLE n 1.092 0.0100 0.981 0.0162 +AZ6 N6 H6 SINGLE n 1.013 0.0120 0.861 0.0100 +AZ6 C7 H7 SINGLE n 1.092 0.0100 0.977 0.0110 +AZ6 C7 H8 SINGLE n 1.092 0.0100 0.977 0.0110 +AZ6 C9 H9 SINGLE n 1.085 0.0150 0.940 0.0102 +AZ6 C11 H10 SINGLE n 1.092 0.0100 0.980 0.0134 +AZ6 C11 H11 SINGLE n 1.092 0.0100 0.980 0.0134 +AZ6 C13 H12 SINGLE n 1.085 0.0150 0.944 0.0143 +AZ6 C14 H13 SINGLE n 1.085 0.0150 0.938 0.0100 +AZ6 C15 H14 SINGLE n 1.085 0.0150 0.943 0.0163 +AZ6 C19 H15 SINGLE n 1.085 0.0150 0.940 0.0102 +AZ6 C4 H16 SINGLE n 1.092 0.0100 0.977 0.0110 +AZ6 C4 H17 SINGLE n 1.092 0.0100 0.977 0.0110 +AZ6 C5 H18 SINGLE n 1.092 0.0100 0.979 0.0176 +AZ6 C5 H19 SINGLE n 1.092 0.0100 0.979 0.0176 +AZ6 C6 H20 SINGLE n 1.092 0.0100 0.979 0.0176 +AZ6 C6 H21 SINGLE n 1.092 0.0100 0.979 0.0176 +AZ6 C18 H22 SINGLE n 1.085 0.0150 0.945 0.0132 +AZ6 N7 H23 SINGLE n 1.013 0.0120 0.860 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -155,112 +218,113 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AZ6 C2 C1 H1 109.580 1.50 -AZ6 C2 C1 H2 109.580 1.50 -AZ6 C2 C1 H3 109.580 1.50 -AZ6 H1 C1 H2 109.453 1.50 -AZ6 H1 C1 H3 109.453 1.50 -AZ6 H2 C1 H3 109.453 1.50 -AZ6 C21 C2 N6 100.646 1.50 -AZ6 C21 C2 C3 110.323 1.50 -AZ6 C21 C2 C1 109.957 1.50 -AZ6 N6 C2 C3 110.800 1.53 -AZ6 N6 C2 C1 111.856 1.50 -AZ6 C3 C2 C1 109.045 1.74 -AZ6 C2 C3 S1 112.259 3.00 -AZ6 C2 C3 H4 108.248 1.50 -AZ6 C2 C3 H5 108.248 1.50 -AZ6 S1 C3 H4 107.782 1.90 -AZ6 S1 C3 H5 107.782 1.90 -AZ6 H4 C3 H5 107.859 1.50 -AZ6 C20 N6 C2 113.100 1.50 -AZ6 C20 N6 H6 123.260 2.19 -AZ6 C2 N6 H6 123.640 1.50 -AZ6 C6 C7 N1 110.691 1.50 -AZ6 C6 C7 H7 109.477 1.50 -AZ6 C6 C7 H8 109.477 1.50 -AZ6 N1 C7 H7 110.096 1.50 -AZ6 N1 C7 H8 110.096 1.50 -AZ6 H7 C7 H8 108.243 1.50 -AZ6 N3 C8 N5 125.559 1.50 -AZ6 N3 C8 N2 117.221 1.50 -AZ6 N5 C8 N2 117.221 1.50 -AZ6 C10 C9 N3 121.471 1.50 -AZ6 C10 C9 H9 119.529 1.50 -AZ6 N3 C9 H9 119.000 1.50 -AZ6 O3 C10 C9 120.303 3.00 -AZ6 O3 C10 C19 120.303 3.00 -AZ6 C9 C10 C19 119.393 1.50 -AZ6 C12 C11 O3 109.292 2.21 -AZ6 C12 C11 H10 109.862 1.50 -AZ6 C12 C11 H11 109.862 1.50 -AZ6 O3 C11 H10 109.697 1.50 -AZ6 O3 C11 H11 109.697 1.50 -AZ6 H10 C11 H11 108.398 1.50 -AZ6 C13 C12 C18 118.725 1.50 -AZ6 C13 C12 C11 120.721 1.50 -AZ6 C18 C12 C11 120.554 1.50 -AZ6 C14 C13 C12 120.485 1.50 -AZ6 C14 C13 H12 119.769 1.50 -AZ6 C12 C13 H12 119.746 1.50 -AZ6 C15 C14 C13 120.057 1.50 -AZ6 C15 C14 H13 119.971 1.50 -AZ6 C13 C14 H13 119.971 1.50 -AZ6 C14 C15 C16 119.147 1.50 -AZ6 C14 C15 H14 120.186 1.50 -AZ6 C16 C15 H14 120.666 1.50 -AZ6 C15 C16 C17 120.015 1.50 -AZ6 C15 C16 C18 120.429 1.50 -AZ6 C17 C16 C18 119.556 1.50 -AZ6 C10 C19 N5 121.471 1.50 -AZ6 C10 C19 H15 119.529 1.50 -AZ6 N5 C19 H15 119.000 1.50 -AZ6 N7 C20 O4 125.181 1.50 -AZ6 N7 C20 N6 107.880 1.50 -AZ6 O4 C20 N6 126.939 1.64 -AZ6 O5 C21 N7 125.547 1.50 -AZ6 O5 C21 C2 126.358 1.50 -AZ6 N7 C21 C2 108.095 2.17 -AZ6 N1 S1 O2 106.878 1.50 -AZ6 N1 S1 C3 107.070 1.78 -AZ6 N1 S1 O1 106.878 1.50 -AZ6 O2 S1 C3 108.047 1.61 -AZ6 O2 S1 O1 119.399 1.63 -AZ6 C3 S1 O1 108.047 1.61 -AZ6 C4 N1 C7 112.396 1.50 -AZ6 C4 N1 S1 117.111 2.28 -AZ6 C7 N1 S1 117.111 2.28 -AZ6 C5 C4 N1 110.691 1.50 -AZ6 C5 C4 H16 109.477 1.50 -AZ6 C5 C4 H17 109.477 1.50 -AZ6 N1 C4 H16 110.096 1.50 -AZ6 N1 C4 H17 110.096 1.50 -AZ6 H16 C4 H17 108.243 1.50 -AZ6 N2 C5 C4 110.454 1.50 -AZ6 N2 C5 H18 109.613 1.50 -AZ6 N2 C5 H19 109.613 1.50 -AZ6 C4 C5 H18 109.522 1.50 -AZ6 C4 C5 H19 109.522 1.50 -AZ6 H18 C5 H19 108.196 1.50 -AZ6 C8 N2 C5 123.118 1.50 -AZ6 C8 N2 C6 123.118 1.50 -AZ6 C5 N2 C6 113.764 1.54 -AZ6 N2 C6 C7 110.454 1.50 -AZ6 N2 C6 H20 109.613 1.50 -AZ6 N2 C6 H21 109.613 1.50 -AZ6 C7 C6 H20 109.522 1.50 -AZ6 C7 C6 H21 109.522 1.50 -AZ6 H20 C6 H21 108.196 1.50 -AZ6 C9 N3 C8 116.053 1.50 -AZ6 C11 O3 C10 117.234 1.89 -AZ6 C16 C17 N4 177.968 1.50 -AZ6 C16 C18 C12 121.156 1.50 -AZ6 C16 C18 H22 119.587 1.50 -AZ6 C12 C18 H22 119.257 1.50 -AZ6 C19 N5 C8 116.053 1.50 -AZ6 C21 N7 C20 112.676 1.50 -AZ6 C21 N7 H23 124.093 2.60 -AZ6 C20 N7 H23 123.230 2.04 +AZ6 C2 C1 H1 109.566 1.50 +AZ6 C2 C1 H2 109.566 1.50 +AZ6 C2 C1 H3 109.566 1.50 +AZ6 H1 C1 H2 109.459 2.42 +AZ6 H1 C1 H3 109.459 2.42 +AZ6 H2 C1 H3 109.459 2.42 +AZ6 C21 C2 N6 100.727 1.50 +AZ6 C21 C2 C3 109.718 3.00 +AZ6 C21 C2 C1 110.289 2.21 +AZ6 N6 C2 C3 111.076 1.82 +AZ6 N6 C2 C1 111.714 1.50 +AZ6 C3 C2 C1 109.252 3.00 +AZ6 C2 C3 S1 113.707 3.00 +AZ6 C2 C3 H4 108.288 2.05 +AZ6 C2 C3 H5 108.288 2.05 +AZ6 S1 C3 H4 107.981 3.00 +AZ6 S1 C3 H5 107.981 3.00 +AZ6 H4 C3 H5 107.673 1.50 +AZ6 C20 N6 C2 113.295 1.50 +AZ6 C20 N6 H6 123.572 1.50 +AZ6 C2 N6 H6 123.133 1.50 +AZ6 C6 C7 N1 108.695 1.50 +AZ6 C6 C7 H7 109.777 1.50 +AZ6 C6 C7 H8 109.777 1.50 +AZ6 N1 C7 H7 110.096 1.50 +AZ6 N1 C7 H8 110.096 1.50 +AZ6 H7 C7 H8 108.425 1.50 +AZ6 N3 C8 N5 126.397 2.32 +AZ6 N3 C8 N2 116.802 1.50 +AZ6 N5 C8 N2 116.802 1.50 +AZ6 C10 C9 N3 122.353 1.50 +AZ6 C10 C9 H9 118.844 1.50 +AZ6 N3 C9 H9 118.803 1.50 +AZ6 O3 C10 C9 121.798 3.00 +AZ6 O3 C10 C19 121.798 3.00 +AZ6 C9 C10 C19 116.405 1.50 +AZ6 C12 C11 O3 109.078 3.00 +AZ6 C12 C11 H10 109.908 1.50 +AZ6 C12 C11 H11 109.908 1.50 +AZ6 O3 C11 H10 109.776 1.50 +AZ6 O3 C11 H11 109.776 1.50 +AZ6 H10 C11 H11 108.452 1.50 +AZ6 C13 C12 C18 118.680 1.50 +AZ6 C13 C12 C11 121.004 1.89 +AZ6 C18 C12 C11 120.316 3.00 +AZ6 C14 C13 C12 120.500 1.50 +AZ6 C14 C13 H12 119.767 1.50 +AZ6 C12 C13 H12 119.733 1.50 +AZ6 C15 C14 C13 120.177 1.50 +AZ6 C15 C14 H13 119.912 1.50 +AZ6 C13 C14 H13 119.912 1.50 +AZ6 C14 C15 C16 119.068 1.50 +AZ6 C14 C15 H14 120.252 1.50 +AZ6 C16 C15 H14 120.681 1.50 +AZ6 C15 C16 C17 119.970 1.50 +AZ6 C15 C16 C18 120.537 1.50 +AZ6 C17 C16 C18 119.493 1.50 +AZ6 C10 C19 N5 122.353 1.50 +AZ6 C10 C19 H15 118.844 1.50 +AZ6 N5 C19 H15 118.803 1.50 +AZ6 N7 C20 O4 124.419 1.50 +AZ6 N7 C20 N6 106.988 1.50 +AZ6 O4 C20 N6 128.592 1.50 +AZ6 O5 C21 N7 126.493 1.50 +AZ6 O5 C21 C2 126.393 1.50 +AZ6 N7 C21 C2 107.114 1.50 +AZ6 N1 S1 O2 107.358 2.11 +AZ6 N1 S1 C3 106.672 2.99 +AZ6 N1 S1 O1 107.358 2.11 +AZ6 O2 S1 C3 107.947 3.00 +AZ6 O2 S1 O1 119.913 3.00 +AZ6 C3 S1 O1 107.947 3.00 +AZ6 C4 N1 C7 112.396 1.50 +AZ6 C4 N1 S1 116.527 3.00 +AZ6 C7 N1 S1 116.527 3.00 +AZ6 C5 C4 N1 108.695 1.50 +AZ6 C5 C4 H16 109.777 1.50 +AZ6 C5 C4 H17 109.777 1.50 +AZ6 N1 C4 H16 110.096 1.50 +AZ6 N1 C4 H17 110.096 1.50 +AZ6 H16 C4 H17 108.425 1.50 +AZ6 N2 C5 C4 110.333 1.50 +AZ6 N2 C5 H18 109.608 1.50 +AZ6 N2 C5 H19 109.608 1.50 +AZ6 C4 C5 H18 109.376 1.50 +AZ6 C4 C5 H19 109.376 1.50 +AZ6 H18 C5 H19 108.159 1.50 +AZ6 C8 N2 C5 122.538 2.29 +AZ6 C8 N2 C6 122.538 2.29 +AZ6 C5 N2 C6 114.925 1.50 +AZ6 N2 C6 C7 110.333 1.50 +AZ6 N2 C6 H20 109.608 1.50 +AZ6 N2 C6 H21 109.608 1.50 +AZ6 C7 C6 H20 109.376 1.50 +AZ6 C7 C6 H21 109.376 1.50 +AZ6 H20 C6 H21 108.159 1.50 +AZ6 C9 N3 C8 116.247 1.50 +AZ6 C11 O3 C10 117.140 3.00 +AZ6 C16 C17 N4 180.000 3.00 +AZ6 C16 C18 C12 121.038 1.50 +AZ6 C16 C18 H22 119.776 1.50 +AZ6 C12 C18 H22 119.186 1.50 +AZ6 C19 N5 C8 116.247 1.50 +AZ6 C21 N7 C20 112.122 1.50 +AZ6 C21 N7 H23 124.282 1.50 +AZ6 C20 N7 H23 123.597 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -271,38 +335,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AZ6 sp3_sp3_51 H1 C1 C2 C3 60.000 10.0 3 -AZ6 sp2_sp3_20 C13 C12 C11 O3 -90.000 10.0 6 -AZ6 sp3_sp3_25 C12 C11 O3 C10 180.000 10.0 3 -AZ6 const_17 C11 C12 C13 C14 180.000 10.0 2 -AZ6 const_37 C11 C12 C18 C16 180.000 10.0 2 -AZ6 const_19 C12 C13 C14 C15 0.000 10.0 2 -AZ6 const_23 C13 C14 C15 C16 0.000 10.0 2 -AZ6 const_28 C14 C15 C16 C17 180.000 10.0 2 -AZ6 other_tor_1 N4 C17 C16 C15 90.000 10.0 1 -AZ6 const_33 C17 C16 C18 C12 180.000 10.0 2 -AZ6 const_13 C10 C19 N5 C8 0.000 10.0 2 -AZ6 sp2_sp2_7 O4 C20 N7 C21 180.000 5.0 2 -AZ6 sp2_sp2_3 O5 C21 N7 C20 180.000 5.0 2 -AZ6 sp3_sp3_38 C4 N1 S1 O2 180.000 10.0 3 -AZ6 sp2_sp3_5 O5 C21 C2 C3 -60.000 10.0 6 -AZ6 sp3_sp3_46 C1 C2 C3 S1 -60.000 10.0 3 -AZ6 sp2_sp3_26 C20 N6 C2 C3 120.000 10.0 6 -AZ6 sp3_sp3_20 C5 C4 N1 S1 180.000 10.0 3 -AZ6 sp3_sp3_10 N1 C4 C5 N2 -60.000 10.0 3 -AZ6 sp2_sp3_16 C8 N2 C5 C4 180.000 10.0 6 -AZ6 sp2_sp3_10 C8 N2 C6 C7 180.000 10.0 6 -AZ6 sp3_sp3_58 C2 C3 S1 O2 180.000 10.0 3 -AZ6 sp2_sp2_11 O4 C20 N6 C2 180.000 5.0 2 -AZ6 sp3_sp3_29 C6 C7 N1 S1 -60.000 10.0 3 -AZ6 sp3_sp3_1 N2 C6 C7 N1 60.000 10.0 3 -AZ6 sp2_sp2_15 N3 C8 N2 C5 180.000 5.0 2 -AZ6 const_sp2_sp2_1 N5 C8 N3 C9 0.000 5.0 2 -AZ6 const_39 N3 C8 N5 C19 0.000 10.0 2 -AZ6 const_sp2_sp2_3 C10 C9 N3 C8 0.000 5.0 2 -AZ6 const_sp2_sp2_7 O3 C10 C9 N3 180.000 5.0 2 -AZ6 const_11 O3 C10 C19 N5 180.000 10.0 2 -AZ6 sp2_sp2_13 C9 C10 O3 C11 180.000 5.0 2 +AZ6 sp3_sp3_1 H1 C1 C2 C3 60.000 10.0 3 +AZ6 sp2_sp3_1 C13 C12 C11 O3 -90.000 20.0 6 +AZ6 sp2_sp3_2 C12 C11 O3 C10 180.000 20.0 3 +AZ6 const_0 C11 C12 C13 C14 180.000 0.0 1 +AZ6 const_1 C11 C12 C18 C16 180.000 0.0 1 +AZ6 const_2 C12 C13 C14 C15 0.000 0.0 1 +AZ6 const_3 C13 C14 C15 C16 0.000 0.0 1 +AZ6 const_4 C14 C15 C16 C17 180.000 0.0 1 +AZ6 const_5 C17 C16 C18 C12 180.000 0.0 1 +AZ6 const_6 C10 C19 N5 C8 0.000 0.0 1 +AZ6 sp2_sp2_1 O4 C20 N7 C21 180.000 5.0 1 +AZ6 sp2_sp2_2 O5 C21 N7 C20 180.000 5.0 1 +AZ6 sp3_sp3_2 C4 N1 S1 O2 180.000 10.0 3 +AZ6 sp2_sp3_3 O5 C21 C2 C3 -60.000 20.0 6 +AZ6 sp3_sp3_3 C1 C2 C3 S1 -60.000 10.0 3 +AZ6 sp2_sp3_4 C20 N6 C2 C3 120.000 20.0 6 +AZ6 sp3_sp3_4 C5 C4 N1 S1 180.000 10.0 3 +AZ6 sp3_sp3_5 N1 C4 C5 N2 -60.000 10.0 3 +AZ6 sp2_sp3_5 C8 N2 C5 C4 180.000 20.0 6 +AZ6 sp2_sp3_6 C8 N2 C6 C7 180.000 20.0 6 +AZ6 sp3_sp3_6 C2 C3 S1 O2 180.000 10.0 3 +AZ6 sp2_sp2_3 O4 C20 N6 C2 180.000 5.0 1 +AZ6 sp3_sp3_7 C6 C7 N1 S1 -60.000 10.0 3 +AZ6 sp3_sp3_8 N2 C6 C7 N1 60.000 10.0 3 +AZ6 sp2_sp2_4 N3 C8 N2 C5 180.000 5.0 2 +AZ6 const_7 N5 C8 N3 C9 0.000 0.0 1 +AZ6 const_8 N3 C8 N5 C19 0.000 0.0 1 +AZ6 const_9 C10 C9 N3 C8 0.000 0.0 1 +AZ6 const_10 O3 C10 C9 N3 180.000 0.0 1 +AZ6 const_11 O3 C10 C19 N5 180.000 0.0 1 +AZ6 sp2_sp2_5 C9 C10 O3 C11 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -311,75 +375,107 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -AZ6 chir_1 C2 N6 C3 C21 positive -AZ6 chir_2 S1 O2 O1 N1 both -AZ6 chir_3 N1 S1 C4 C7 both +AZ6 chir_1 C2 N6 C3 C21 positive +AZ6 chir_2 S1 O2 O1 N1 both +AZ6 chir_3 N1 S1 C4 C7 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -AZ6 plan-1 C11 0.020 -AZ6 plan-1 C12 0.020 -AZ6 plan-1 C13 0.020 -AZ6 plan-1 C14 0.020 -AZ6 plan-1 C15 0.020 -AZ6 plan-1 C16 0.020 -AZ6 plan-1 C17 0.020 -AZ6 plan-1 C18 0.020 -AZ6 plan-1 H12 0.020 -AZ6 plan-1 H13 0.020 -AZ6 plan-1 H14 0.020 -AZ6 plan-1 H22 0.020 -AZ6 plan-2 C10 0.020 -AZ6 plan-2 C19 0.020 -AZ6 plan-2 C8 0.020 -AZ6 plan-2 C9 0.020 -AZ6 plan-2 H15 0.020 -AZ6 plan-2 H9 0.020 -AZ6 plan-2 N2 0.020 -AZ6 plan-2 N3 0.020 -AZ6 plan-2 N5 0.020 -AZ6 plan-2 O3 0.020 -AZ6 plan-3 C2 0.020 -AZ6 plan-3 C20 0.020 -AZ6 plan-3 H6 0.020 -AZ6 plan-3 N6 0.020 -AZ6 plan-4 C20 0.020 -AZ6 plan-4 N6 0.020 -AZ6 plan-4 N7 0.020 -AZ6 plan-4 O4 0.020 -AZ6 plan-5 C2 0.020 -AZ6 plan-5 C21 0.020 -AZ6 plan-5 N7 0.020 -AZ6 plan-5 O5 0.020 -AZ6 plan-6 C5 0.020 -AZ6 plan-6 C6 0.020 -AZ6 plan-6 C8 0.020 -AZ6 plan-6 N2 0.020 -AZ6 plan-7 C20 0.020 -AZ6 plan-7 C21 0.020 -AZ6 plan-7 H23 0.020 -AZ6 plan-7 N7 0.020 +AZ6 plan-1 C11 0.020 +AZ6 plan-1 C12 0.020 +AZ6 plan-1 C13 0.020 +AZ6 plan-1 C14 0.020 +AZ6 plan-1 C15 0.020 +AZ6 plan-1 C16 0.020 +AZ6 plan-1 C17 0.020 +AZ6 plan-1 C18 0.020 +AZ6 plan-1 H12 0.020 +AZ6 plan-1 H13 0.020 +AZ6 plan-1 H14 0.020 +AZ6 plan-1 H22 0.020 +AZ6 plan-2 C10 0.020 +AZ6 plan-2 C19 0.020 +AZ6 plan-2 C8 0.020 +AZ6 plan-2 C9 0.020 +AZ6 plan-2 H15 0.020 +AZ6 plan-2 H9 0.020 +AZ6 plan-2 N2 0.020 +AZ6 plan-2 N3 0.020 +AZ6 plan-2 N5 0.020 +AZ6 plan-2 O3 0.020 +AZ6 plan-3 C2 0.020 +AZ6 plan-3 C20 0.020 +AZ6 plan-3 H6 0.020 +AZ6 plan-3 N6 0.020 +AZ6 plan-4 C20 0.020 +AZ6 plan-4 N6 0.020 +AZ6 plan-4 N7 0.020 +AZ6 plan-4 O4 0.020 +AZ6 plan-5 C2 0.020 +AZ6 plan-5 C21 0.020 +AZ6 plan-5 N7 0.020 +AZ6 plan-5 O5 0.020 +AZ6 plan-6 C5 0.020 +AZ6 plan-6 C6 0.020 +AZ6 plan-6 C8 0.020 +AZ6 plan-6 N2 0.020 +AZ6 plan-7 C20 0.020 +AZ6 plan-7 C21 0.020 +AZ6 plan-7 H23 0.020 +AZ6 plan-7 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +AZ6 ring-1 C12 YES +AZ6 ring-1 C13 YES +AZ6 ring-1 C14 YES +AZ6 ring-1 C15 YES +AZ6 ring-1 C16 YES +AZ6 ring-1 C18 YES +AZ6 ring-2 C8 YES +AZ6 ring-2 C9 YES +AZ6 ring-2 C10 YES +AZ6 ring-2 C19 YES +AZ6 ring-2 N3 YES +AZ6 ring-2 N5 YES +AZ6 ring-3 C2 NO +AZ6 ring-3 N6 NO +AZ6 ring-3 C20 NO +AZ6 ring-3 C21 NO +AZ6 ring-3 N7 NO +AZ6 ring-4 C7 NO +AZ6 ring-4 N1 NO +AZ6 ring-4 C4 NO +AZ6 ring-4 C5 NO +AZ6 ring-4 N2 NO +AZ6 ring-4 C6 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -AZ6 SMILES ACDLabs 12.01 O=S(=O)(N3CCN(c2ncc(OCc1cccc(C#N)c1)cn2)CC3)CC4(C(=O)NC(=O)N4)C -AZ6 InChI InChI 1.03 InChI=1S/C21H23N7O5S/c1-21(18(29)25-20(30)26-21)14-34(31,32)28-7-5-27(6-8-28)19-23-11-17(12-24-19)33-13-16-4-2-3-15(9-16)10-22/h2-4,9,11-12H,5-8,13-14H2,1H3,(H2,25,26,29,30)/t21-/m1/s1 -AZ6 InChIKey InChI 1.03 PKCWEIUDUFDFAG-OAQYLSRUSA-N -AZ6 SMILES_CANONICAL CACTVS 3.385 C[C@]1(C[S](=O)(=O)N2CCN(CC2)c3ncc(OCc4cccc(c4)C#N)cn3)NC(=O)NC1=O -AZ6 SMILES CACTVS 3.385 C[C]1(C[S](=O)(=O)N2CCN(CC2)c3ncc(OCc4cccc(c4)C#N)cn3)NC(=O)NC1=O -AZ6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C[C@]1(C(=O)NC(=O)N1)CS(=O)(=O)N2CCN(CC2)c3ncc(cn3)OCc4cccc(c4)C#N -AZ6 SMILES "OpenEye OEToolkits" 1.7.6 CC1(C(=O)NC(=O)N1)CS(=O)(=O)N2CCN(CC2)c3ncc(cn3)OCc4cccc(c4)C#N +AZ6 SMILES ACDLabs 12.01 "O=S(=O)(N3CCN(c2ncc(OCc1cccc(C#N)c1)cn2)CC3)CC4(C(=O)NC(=O)N4)C" +AZ6 InChI InChI 1.03 "InChI=1S/C21H23N7O5S/c1-21(18(29)25-20(30)26-21)14-34(31,32)28-7-5-27(6-8-28)19-23-11-17(12-24-19)33-13-16-4-2-3-15(9-16)10-22/h2-4,9,11-12H,5-8,13-14H2,1H3,(H2,25,26,29,30)/t21-/m1/s1" +AZ6 InChIKey InChI 1.03 PKCWEIUDUFDFAG-OAQYLSRUSA-N +AZ6 SMILES_CANONICAL CACTVS 3.385 "C[C@]1(C[S](=O)(=O)N2CCN(CC2)c3ncc(OCc4cccc(c4)C#N)cn3)NC(=O)NC1=O" +AZ6 SMILES CACTVS 3.385 "C[C]1(C[S](=O)(=O)N2CCN(CC2)c3ncc(OCc4cccc(c4)C#N)cn3)NC(=O)NC1=O" +AZ6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@]1(C(=O)NC(=O)N1)CS(=O)(=O)N2CCN(CC2)c3ncc(cn3)OCc4cccc(c4)C#N" +AZ6 SMILES "OpenEye OEToolkits" 1.7.6 "CC1(C(=O)NC(=O)N1)CS(=O)(=O)N2CCN(CC2)c3ncc(cn3)OCc4cccc(c4)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -AZ6 acedrg 243 "dictionary generator" -AZ6 acedrg_database 11 "data source" -AZ6 rdkit 2017.03.2 "Chemoinformatics tool" -AZ6 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AZ6 acedrg 326 "dictionary generator" +AZ6 acedrg_database 12 "data source" +AZ6 rdkit 2023.03.3 "Chemoinformatics tool" +AZ6 servalcat 0.4.120 'optimization tool' diff --git a/a/AZI.cif b/a/AZI.cif index cfc891c29..a61a61cd6 100644 --- a/a/AZI.cif +++ b/a/AZI.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,34 +7,44 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AZI AZI "AZIDE ION" NON-POLYMER 3 3 . -# +AZI AZI "AZIDE ION" NON-POLYMER 3 3 . + data_comp_AZI -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AZI N1 N NSP -1 -1.012 -0.068 -0.410 -AZI N2 N N 1 0.000 -0.376 0.002 -AZI N3 N NSP -1 1.011 -0.700 0.404 +AZI N1 N1 N NSP -1 -1.015 0.085 -0.025 +AZI N2 N2 N NSP 1 0.021 -0.367 -0.006 +AZI N3 N3 N NSP -1 1.056 -0.819 0.013 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AZI N1 N(NN) +AZI N2 N(N)2 +AZI N3 N(NN) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AZI N1 N2 DOUBLE n 1.135 0.0160 1.135 0.0160 -AZI N2 N3 DOUBLE n 1.135 0.0160 1.135 0.0160 +AZI N1 N2 DOUBLE n 1.130 0.0197 1.130 0.0197 +AZI N2 N3 DOUBLE n 1.130 0.0197 1.130 0.0197 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -43,21 +52,28 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AZI N1 N2 N3 179.041 1.50 +AZI N1 N2 N3 180.000 3.00 + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -AZI SMILES ACDLabs 10.04 "[N-]=[N+]=[N-]" -AZI SMILES_CANONICAL CACTVS 3.341 "[N-]=[N+]=[N-]" -AZI SMILES CACTVS 3.341 "[N-]=[N+]=[N-]" -AZI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[N-]=[N+]=[N-]" -AZI SMILES "OpenEye OEToolkits" 1.5.0 "[N-]=[N+]=[N-]" -AZI InChI InChI 1.03 InChI=1S/N3/c1-3-2/q-1 -AZI InChIKey InChI 1.03 IVRMZWNICZWHMI-UHFFFAOYSA-N -AZI ? acedrg 231 "dictionary generator" -AZI ? acedrg_database 11 "data source" -AZI ? rdkit 2017.03.2 "Chemoinformatics tool" -AZI ? refmac5 5.8.0238 "optimization tool" +AZI SMILES ACDLabs 10.04 "[N-]=[N+]=[N-]" +AZI SMILES_CANONICAL CACTVS 3.341 "[N-]=[N+]=[N-]" +AZI SMILES CACTVS 3.341 "[N-]=[N+]=[N-]" +AZI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[N-]=[N+]=[N-]" +AZI SMILES "OpenEye OEToolkits" 1.5.0 "[N-]=[N+]=[N-]" +AZI InChI InChI 1.03 InChI=1S/N3/c1-3-2/q-1 +AZI InChIKey InChI 1.03 IVRMZWNICZWHMI-UHFFFAOYSA-N + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AZI acedrg 326 "dictionary generator" +AZI acedrg_database 12 "data source" +AZI rdkit 2023.03.3 "Chemoinformatics tool" +AZI servalcat 0.4.120 'optimization tool' diff --git a/a/AZJ.cif b/a/AZJ.cif index 75bf8bb0c..2e72e44ae 100644 --- a/a/AZJ.cif +++ b/a/AZJ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,149 +7,215 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AZJ AZJ "ethyl 6-{4-[(benzylsulfonyl)carbamoyl]piperidin-1-yl}-5-cyano-2-methylpyridine-3-carboxylate" NON-POLYMER 59 33 . -# +AZJ AZJ "ethyl 6-{4-[(benzylsulfonyl)carbamoyl]piperidin-1-yl}-5-cyano-2-methylpyridine-3-carboxylate" NON-POLYMER 59 33 . + data_comp_AZJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AZJ CAA C CH3 0 16.978 94.735 55.906 -AZJ CAB C CH3 0 13.001 99.793 55.278 -AZJ NAC N NSP 0 17.919 98.840 50.588 -AZJ OAD O O 0 19.392 103.626 49.630 -AZJ OAE O O 0 13.312 96.716 55.289 -AZJ OAF O O 0 18.497 105.350 45.785 -AZJ OAG O O 0 19.929 105.871 47.717 -AZJ CAH C CSP 0 17.074 98.981 51.354 -AZJ CAI C CR16 0 17.959 99.986 45.850 -AZJ CAJ C CR16 0 17.882 101.039 44.963 -AZJ CAK C CR16 0 18.769 100.084 46.961 -AZJ CAL C CR16 0 18.617 102.196 45.187 -AZJ CAM C CR16 0 19.505 101.240 47.189 -AZJ CAN C CR16 0 15.739 98.108 53.212 -AZJ CAO C CH2 0 15.563 95.160 55.857 -AZJ CAP C CH2 0 17.286 103.235 51.463 -AZJ CAQ C CH2 0 16.553 101.934 49.463 -AZJ CAR C CH2 0 16.042 102.769 52.200 -AZJ CAS C CH2 0 15.323 101.476 50.234 -AZJ CAT C CH2 0 20.232 103.563 46.546 -AZJ NAU N NRD6 0 14.378 100.534 53.434 -AZJ NAV N NH1 0 18.015 104.331 47.978 -AZJ OAW O O2 0 15.516 96.612 55.677 -AZJ CAX C C 0 18.251 103.768 49.177 -AZJ CAY C C 0 14.428 97.129 55.098 -AZJ CAZ C CR6 0 14.081 99.517 54.266 -AZJ CBA C CR6 0 19.437 102.306 46.302 -AZJ CBB C CR6 0 16.049 99.159 52.351 -AZJ CBC C CR6 0 14.756 98.266 54.183 -AZJ CBD C CR6 0 15.328 100.394 52.493 -AZJ CBE C CH1 0 17.026 103.305 49.954 -AZJ NBF N NR6 0 15.572 101.477 51.682 -AZJ SBG S S3 0 19.161 104.925 46.974 -AZJ H1 H H 0 17.040 93.861 56.326 -AZJ H2 H H 0 17.494 95.377 56.420 -AZJ H3 H H 0 17.333 94.684 55.004 -AZJ H4 H H 0 12.246 99.204 55.115 -AZJ H5 H H 0 12.709 100.716 55.206 -AZJ H6 H H 0 13.346 99.634 56.172 -AZJ H7 H H 0 17.459 99.200 45.696 -AZJ H8 H H 0 17.328 100.974 44.202 -AZJ H9 H H 0 18.823 99.364 47.570 -AZJ H10 H H 0 18.559 102.913 44.576 -AZJ H11 H H 0 20.057 101.299 47.952 -AZJ H12 H H 0 16.201 97.283 53.138 -AZJ H13 H H 0 15.112 94.916 56.693 -AZJ H14 H H 0 15.106 94.708 55.116 -AZJ H15 H H 0 17.551 104.120 51.790 -AZJ H16 H H 0 18.022 102.615 51.641 -AZJ H17 H H 0 16.341 101.985 48.508 -AZJ H18 H H 0 17.274 101.281 49.577 -AZJ H19 H H 0 16.244 102.685 53.157 -AZJ H20 H H 0 15.332 103.437 52.095 -AZJ H21 H H 0 15.077 100.571 49.945 -AZJ H22 H H 0 14.572 102.076 50.035 -AZJ H23 H H 0 20.737 103.792 45.742 -AZJ H24 H H 0 20.871 103.415 47.271 -AZJ H25 H H 0 17.189 104.385 47.697 -AZJ H26 H H 0 16.299 103.957 49.799 +AZJ CAA CAA C CH3 0 16.357 93.915 55.830 +AZJ CAB CAB C CH3 0 13.351 99.944 55.424 +AZJ NAC NAC N NSP 0 18.103 98.398 50.763 +AZJ OAD OAD O O 0 19.269 103.858 49.619 +AZJ OAE OAE O O 0 14.021 97.310 56.407 +AZJ OAF OAF O O 0 18.215 105.716 45.871 +AZJ OAG OAG O O 0 19.746 106.088 47.752 +AZJ CAH CAH C CSP 0 17.291 98.659 51.524 +AZJ CAI CAI C CR16 0 17.993 100.290 45.393 +AZJ CAJ CAJ C CR16 0 17.868 101.382 44.569 +AZJ CAK CAK C CR16 0 18.782 100.368 46.514 +AZJ CAL CAL C CR16 0 18.535 102.561 44.866 +AZJ CAM CAM C CR16 0 19.451 101.543 46.817 +AZJ CAN CAN C CR16 0 16.022 98.039 53.474 +AZJ CAO CAO C CH2 0 15.402 94.984 56.237 +AZJ CAP CAP C CH2 0 16.980 103.410 51.407 +AZJ CAQ CAQ C CH2 0 16.875 101.784 49.504 +AZJ CAR CAR C CH2 0 15.804 102.693 52.068 +AZJ CAS CAS C CH2 0 15.681 101.108 50.163 +AZJ CAT CAT C CH2 0 20.059 103.932 46.317 +AZJ NAU NAU N N20 0 14.659 100.433 53.489 +AZJ NAV NAV N NH1 0 17.864 104.456 47.956 +AZJ OAW OAW O O 0 15.568 96.112 55.325 +AZJ CAX CAX C C 0 18.127 103.891 49.147 +AZJ CAY CAY C C 0 14.818 97.208 55.507 +AZJ CAZ CAZ C CR6 0 14.404 99.514 54.435 +AZJ CBA CBA C CR6 0 19.333 102.654 45.995 +AZJ CBB CBB C CR6 0 16.270 98.986 52.481 +AZJ CBC CBC C CR6 0 15.075 98.268 54.473 +AZJ CBD CBD C CR6 0 15.608 100.261 52.546 +AZJ CBE CBE C CH1 0 16.952 103.268 49.879 +AZJ NBF NBF N NH0 0 15.682 101.285 51.630 +AZJ SBG SBG S S3 0 18.968 105.189 46.962 +AZJ H1 H1 H H 0 16.254 93.148 56.417 +AZJ H2 H2 H H 0 17.266 94.251 55.894 +AZJ H3 H3 H H 0 16.175 93.648 54.915 +AZJ H4 H4 H H 0 12.618 99.311 55.413 +AZJ H5 H5 H H 0 13.015 100.823 55.188 +AZJ H6 H6 H H 0 13.737 99.980 56.312 +AZJ H7 H7 H H 0 17.538 99.489 45.189 +AZJ H8 H8 H H 0 17.326 101.331 43.798 +AZJ H9 H9 H H 0 18.869 99.618 47.082 +AZJ H10 H10 H H 0 18.444 103.307 44.295 +AZJ H11 H11 H H 0 19.992 101.588 47.589 +AZJ H12 H12 H H 0 16.499 97.223 53.455 +AZJ H13 H13 H H 0 14.482 94.647 56.192 +AZJ H14 H14 H H 0 15.587 95.264 57.159 +AZJ H15 H15 H H 0 16.950 104.363 51.643 +AZJ H16 H16 H H 0 17.822 103.041 51.756 +AZJ H17 H17 H H 0 17.702 101.330 49.781 +AZJ H18 H18 H H 0 16.797 101.699 48.528 +AZJ H19 H19 H H 0 14.974 103.171 51.856 +AZJ H20 H20 H H 0 15.925 102.726 53.040 +AZJ H21 H21 H H 0 15.690 100.154 49.943 +AZJ H22 H22 H H 0 14.854 101.485 49.794 +AZJ H23 H23 H H 0 20.486 104.269 45.509 +AZJ H24 H24 H H 0 20.760 103.756 46.969 +AZJ H25 H25 H H 0 17.049 104.450 47.643 +AZJ H26 H26 H H 0 16.129 103.709 49.554 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AZJ CAA C(CHHO)(H)3 +AZJ CAB C(C[6a]C[6a]N[6a])(H)3 +AZJ NAC N(CC[6a]) +AZJ OAD O(CC[6]N) +AZJ OAE O(CC[6a]O) +AZJ OAF O(SCNO) +AZJ OAG O(SCNO) +AZJ CAH C(C[6a]C[6a]2)(N) +AZJ CAI C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +AZJ CAJ C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +AZJ CAK C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +AZJ CAL C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +AZJ CAM C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +AZJ CAN C[6a](C[6a]C[6a]C)2(H){1|C<4>,1|N<2>,1|N<3>} +AZJ CAO C(CH3)(OC)(H)2 +AZJ CAP C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +AZJ CAQ C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +AZJ CAR C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{1|C<4>,1|N<2>,2|C<3>,3|H<1>} +AZJ CAS C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{1|C<4>,1|N<2>,2|C<3>,3|H<1>} +AZJ CAT C(C[6a]C[6a]2)(SNOO)(H)2 +AZJ NAU N[6a](C[6a]C[6a]N[6])(C[6a]C[6a]C){1|C<2>,2|C<3>,2|C<4>} +AZJ NAV N(CC[6]O)(SCOO)(H) +AZJ OAW O(CC[6a]O)(CCHH) +AZJ CAX C(C[6]C[6]2H)(NHS)(O) +AZJ CAY C(C[6a]C[6a]2)(OC)(O) +AZJ CAZ C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CH3){1|C<3>,1|H<1>,1|N<3>} +AZJ CBA C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>} +AZJ CBB C[6a](C[6a]N[6a]N[6])(C[6a]C[6a]H)(CN){2|C<3>,2|C<4>} +AZJ CBC C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(COO){1|C<2>,1|C<3>} +AZJ CBD C[6a](C[6a]C[6a]C)(N[6a]C[6a])(N[6]C[6]2){1|C<3>,3|C<4>,5|H<1>} +AZJ CBE C[6](C[6]C[6]HH)2(CNO)(H){1|N<3>,4|H<1>} +AZJ NBF N[6](C[6a]C[6a]N[6a])(C[6]C[6]HH)2{1|C<2>,1|C<4>,2|C<3>,4|H<1>} +AZJ SBG S(CC[6a]HH)(NCH)(O)2 +AZJ H1 H(CCHH) +AZJ H2 H(CCHH) +AZJ H3 H(CCHH) +AZJ H4 H(CC[6a]HH) +AZJ H5 H(CC[6a]HH) +AZJ H6 H(CC[6a]HH) +AZJ H7 H(C[6a]C[6a]2) +AZJ H8 H(C[6a]C[6a]2) +AZJ H9 H(C[6a]C[6a]2) +AZJ H10 H(C[6a]C[6a]2) +AZJ H11 H(C[6a]C[6a]2) +AZJ H12 H(C[6a]C[6a]2) +AZJ H13 H(CCHO) +AZJ H14 H(CCHO) +AZJ H15 H(C[6]C[6]2H) +AZJ H16 H(C[6]C[6]2H) +AZJ H17 H(C[6]C[6]2H) +AZJ H18 H(C[6]C[6]2H) +AZJ H19 H(C[6]C[6]N[6]H) +AZJ H20 H(C[6]C[6]N[6]H) +AZJ H21 H(C[6]C[6]N[6]H) +AZJ H22 H(C[6]C[6]N[6]H) +AZJ H23 H(CC[6a]HS) +AZJ H24 H(CC[6a]HS) +AZJ H25 H(NCS) +AZJ H26 H(C[6]C[6]2C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AZJ CAI CAJ DOUBLE y 1.374 0.0127 1.374 0.0127 -AZJ CAJ CAL SINGLE y 1.386 0.0100 1.386 0.0100 -AZJ CAI CAK SINGLE y 1.374 0.0127 1.374 0.0127 -AZJ CAL CBA DOUBLE y 1.383 0.0114 1.383 0.0114 -AZJ CAK CAM DOUBLE y 1.386 0.0100 1.386 0.0100 -AZJ CAM CBA SINGLE y 1.383 0.0114 1.383 0.0114 -AZJ CAT CBA SINGLE n 1.506 0.0100 1.506 0.0100 -AZJ CAT SBG SINGLE n 1.784 0.0100 1.784 0.0100 -AZJ OAF SBG DOUBLE n 1.427 0.0100 1.427 0.0100 -AZJ OAG SBG DOUBLE n 1.427 0.0100 1.427 0.0100 -AZJ NAV SBG SINGLE n 1.630 0.0157 1.630 0.0157 -AZJ NAV CAX SINGLE n 1.341 0.0100 1.341 0.0100 -AZJ OAD CAX DOUBLE n 1.234 0.0100 1.234 0.0100 -AZJ CAX CBE SINGLE n 1.520 0.0100 1.520 0.0100 -AZJ CAQ CBE SINGLE n 1.531 0.0100 1.531 0.0100 -AZJ CAP CBE SINGLE n 1.531 0.0100 1.531 0.0100 -AZJ CAQ CAS SINGLE n 1.516 0.0167 1.516 0.0167 -AZJ CAS NBF SINGLE n 1.465 0.0100 1.465 0.0100 -AZJ CAP CAR SINGLE n 1.516 0.0167 1.516 0.0167 -AZJ CAR NBF SINGLE n 1.465 0.0100 1.465 0.0100 -AZJ CBD NBF SINGLE n 1.364 0.0191 1.364 0.0191 -AZJ NAC CAH TRIPLE n 1.149 0.0200 1.149 0.0200 -AZJ CAH CBB SINGLE n 1.440 0.0102 1.440 0.0102 -AZJ CBB CBD SINGLE y 1.425 0.0142 1.425 0.0142 -AZJ NAU CBD DOUBLE y 1.339 0.0118 1.339 0.0118 -AZJ CAN CBB DOUBLE y 1.390 0.0116 1.390 0.0116 -AZJ NAU CAZ SINGLE y 1.342 0.0100 1.342 0.0100 -AZJ CAN CBC SINGLE y 1.388 0.0100 1.388 0.0100 -AZJ CAZ CBC DOUBLE y 1.405 0.0169 1.405 0.0169 -AZJ CAB CAZ SINGLE n 1.504 0.0100 1.504 0.0100 -AZJ CAY CBC SINGLE n 1.493 0.0100 1.493 0.0100 -AZJ OAW CAY SINGLE n 1.332 0.0117 1.332 0.0117 -AZJ OAE CAY DOUBLE n 1.204 0.0101 1.204 0.0101 -AZJ CAO OAW SINGLE n 1.458 0.0149 1.458 0.0149 -AZJ CAA CAO SINGLE n 1.478 0.0200 1.478 0.0200 -AZJ CAA H1 SINGLE n 1.089 0.0100 0.971 0.0156 -AZJ CAA H2 SINGLE n 1.089 0.0100 0.971 0.0156 -AZJ CAA H3 SINGLE n 1.089 0.0100 0.971 0.0156 -AZJ CAB H4 SINGLE n 1.089 0.0100 0.971 0.0138 -AZJ CAB H5 SINGLE n 1.089 0.0100 0.971 0.0138 -AZJ CAB H6 SINGLE n 1.089 0.0100 0.971 0.0138 -AZJ CAI H7 SINGLE n 1.082 0.0130 0.944 0.0161 -AZJ CAJ H8 SINGLE n 1.082 0.0130 0.944 0.0175 -AZJ CAK H9 SINGLE n 1.082 0.0130 0.944 0.0175 -AZJ CAL H10 SINGLE n 1.082 0.0130 0.944 0.0174 -AZJ CAM H11 SINGLE n 1.082 0.0130 0.944 0.0174 -AZJ CAN H12 SINGLE n 1.082 0.0130 0.948 0.0147 -AZJ CAO H13 SINGLE n 1.089 0.0100 0.980 0.0148 -AZJ CAO H14 SINGLE n 1.089 0.0100 0.980 0.0148 -AZJ CAP H15 SINGLE n 1.089 0.0100 0.979 0.0136 -AZJ CAP H16 SINGLE n 1.089 0.0100 0.979 0.0136 -AZJ CAQ H17 SINGLE n 1.089 0.0100 0.979 0.0136 -AZJ CAQ H18 SINGLE n 1.089 0.0100 0.979 0.0136 -AZJ CAR H19 SINGLE n 1.089 0.0100 0.981 0.0110 -AZJ CAR H20 SINGLE n 1.089 0.0100 0.981 0.0110 -AZJ CAS H21 SINGLE n 1.089 0.0100 0.981 0.0110 -AZJ CAS H22 SINGLE n 1.089 0.0100 0.981 0.0110 -AZJ CAT H23 SINGLE n 1.089 0.0100 0.977 0.0139 -AZJ CAT H24 SINGLE n 1.089 0.0100 0.977 0.0139 -AZJ NAV H25 SINGLE n 1.016 0.0100 0.873 0.0200 -AZJ CBE H26 SINGLE n 1.089 0.0100 0.988 0.0115 +AZJ CAI CAJ DOUBLE y 1.375 0.0155 1.375 0.0155 +AZJ CAJ CAL SINGLE y 1.386 0.0131 1.386 0.0131 +AZJ CAI CAK SINGLE y 1.375 0.0155 1.375 0.0155 +AZJ CAL CBA DOUBLE y 1.384 0.0124 1.384 0.0124 +AZJ CAK CAM DOUBLE y 1.386 0.0131 1.386 0.0131 +AZJ CAM CBA SINGLE y 1.384 0.0124 1.384 0.0124 +AZJ CAT CBA SINGLE n 1.502 0.0100 1.502 0.0100 +AZJ CAT SBG SINGLE n 1.784 0.0100 1.784 0.0100 +AZJ OAF SBG DOUBLE n 1.427 0.0100 1.427 0.0100 +AZJ OAG SBG DOUBLE n 1.427 0.0100 1.427 0.0100 +AZJ NAV SBG SINGLE n 1.646 0.0200 1.646 0.0200 +AZJ NAV CAX SINGLE n 1.336 0.0100 1.336 0.0100 +AZJ OAD CAX DOUBLE n 1.234 0.0100 1.234 0.0100 +AZJ CAX CBE SINGLE n 1.511 0.0100 1.511 0.0100 +AZJ CAQ CBE SINGLE n 1.527 0.0100 1.527 0.0100 +AZJ CAP CBE SINGLE n 1.527 0.0100 1.527 0.0100 +AZJ CAQ CAS SINGLE n 1.513 0.0138 1.513 0.0138 +AZJ CAS NBF SINGLE n 1.465 0.0100 1.465 0.0100 +AZJ CAP CAR SINGLE n 1.513 0.0138 1.513 0.0138 +AZJ CAR NBF SINGLE n 1.465 0.0100 1.465 0.0100 +AZJ CBD NBF SINGLE n 1.351 0.0144 1.351 0.0144 +AZJ NAC CAH TRIPLE n 1.143 0.0104 1.143 0.0104 +AZJ CAH CBB SINGLE n 1.436 0.0100 1.436 0.0100 +AZJ CBB CBD SINGLE y 1.428 0.0125 1.428 0.0125 +AZJ NAU CBD DOUBLE y 1.341 0.0134 1.341 0.0134 +AZJ CAN CBB DOUBLE y 1.395 0.0100 1.395 0.0100 +AZJ NAU CAZ SINGLE y 1.342 0.0100 1.342 0.0100 +AZJ CAN CBC SINGLE y 1.391 0.0119 1.391 0.0119 +AZJ CAZ CBC DOUBLE y 1.401 0.0155 1.401 0.0155 +AZJ CAB CAZ SINGLE n 1.504 0.0100 1.504 0.0100 +AZJ CAY CBC SINGLE n 1.490 0.0100 1.490 0.0100 +AZJ OAW CAY SINGLE n 1.327 0.0138 1.327 0.0138 +AZJ OAE CAY DOUBLE n 1.204 0.0105 1.204 0.0105 +AZJ CAO OAW SINGLE n 1.457 0.0101 1.457 0.0101 +AZJ CAA CAO SINGLE n 1.490 0.0200 1.490 0.0200 +AZJ CAA H1 SINGLE n 1.092 0.0100 0.971 0.0156 +AZJ CAA H2 SINGLE n 1.092 0.0100 0.971 0.0156 +AZJ CAA H3 SINGLE n 1.092 0.0100 0.971 0.0156 +AZJ CAB H4 SINGLE n 1.092 0.0100 0.969 0.0191 +AZJ CAB H5 SINGLE n 1.092 0.0100 0.969 0.0191 +AZJ CAB H6 SINGLE n 1.092 0.0100 0.969 0.0191 +AZJ CAI H7 SINGLE n 1.085 0.0150 0.944 0.0170 +AZJ CAJ H8 SINGLE n 1.085 0.0150 0.944 0.0180 +AZJ CAK H9 SINGLE n 1.085 0.0150 0.944 0.0180 +AZJ CAL H10 SINGLE n 1.085 0.0150 0.944 0.0143 +AZJ CAM H11 SINGLE n 1.085 0.0150 0.944 0.0143 +AZJ CAN H12 SINGLE n 1.085 0.0150 0.947 0.0149 +AZJ CAO H13 SINGLE n 1.092 0.0100 0.981 0.0200 +AZJ CAO H14 SINGLE n 1.092 0.0100 0.981 0.0200 +AZJ CAP H15 SINGLE n 1.092 0.0100 0.983 0.0121 +AZJ CAP H16 SINGLE n 1.092 0.0100 0.983 0.0121 +AZJ CAQ H17 SINGLE n 1.092 0.0100 0.983 0.0121 +AZJ CAQ H18 SINGLE n 1.092 0.0100 0.983 0.0121 +AZJ CAR H19 SINGLE n 1.092 0.0100 0.980 0.0105 +AZJ CAR H20 SINGLE n 1.092 0.0100 0.980 0.0105 +AZJ CAS H21 SINGLE n 1.092 0.0100 0.980 0.0105 +AZJ CAS H22 SINGLE n 1.092 0.0100 0.980 0.0105 +AZJ CAT H23 SINGLE n 1.092 0.0100 0.973 0.0199 +AZJ CAT H24 SINGLE n 1.092 0.0100 0.973 0.0199 +AZJ NAV H25 SINGLE n 1.013 0.0120 0.870 0.0200 +AZJ CBE H26 SINGLE n 1.092 0.0100 0.987 0.0183 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -158,114 +223,115 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AZJ CAO CAA H1 109.517 1.50 -AZJ CAO CAA H2 109.517 1.50 -AZJ CAO CAA H3 109.517 1.50 -AZJ H1 CAA H2 109.410 1.50 -AZJ H1 CAA H3 109.410 1.50 -AZJ H2 CAA H3 109.410 1.50 -AZJ CAZ CAB H4 109.472 1.50 -AZJ CAZ CAB H5 109.472 1.50 -AZJ CAZ CAB H6 109.472 1.50 -AZJ H4 CAB H5 109.339 1.66 -AZJ H4 CAB H6 109.339 1.66 -AZJ H5 CAB H6 109.339 1.66 -AZJ NAC CAH CBB 177.968 1.50 -AZJ CAJ CAI CAK 119.999 1.50 -AZJ CAJ CAI H7 119.998 1.50 -AZJ CAK CAI H7 119.998 1.50 -AZJ CAI CAJ CAL 120.277 1.50 -AZJ CAI CAJ H8 119.907 1.50 -AZJ CAL CAJ H8 119.816 1.50 -AZJ CAI CAK CAM 120.277 1.50 -AZJ CAI CAK H9 119.907 1.50 -AZJ CAM CAK H9 119.816 1.50 -AZJ CAJ CAL CBA 120.413 1.50 -AZJ CAJ CAL H10 119.794 1.50 -AZJ CBA CAL H10 119.793 1.50 -AZJ CAK CAM CBA 120.413 1.50 -AZJ CAK CAM H11 119.794 1.50 -AZJ CBA CAM H11 119.793 1.50 -AZJ CBB CAN CBC 120.110 1.50 -AZJ CBB CAN H12 120.055 1.50 -AZJ CBC CAN H12 119.836 1.50 -AZJ OAW CAO CAA 108.242 2.13 -AZJ OAW CAO H13 109.800 1.89 -AZJ OAW CAO H14 109.800 1.89 -AZJ CAA CAO H13 110.009 1.50 -AZJ CAA CAO H14 110.009 1.50 -AZJ H13 CAO H14 108.453 1.50 -AZJ CBE CAP CAR 111.123 1.86 -AZJ CBE CAP H15 109.367 1.50 -AZJ CBE CAP H16 109.367 1.50 -AZJ CAR CAP H15 109.561 1.50 -AZJ CAR CAP H16 109.561 1.50 -AZJ H15 CAP H16 107.890 1.50 -AZJ CBE CAQ CAS 111.123 1.86 -AZJ CBE CAQ H17 109.367 1.50 -AZJ CBE CAQ H18 109.367 1.50 -AZJ CAS CAQ H17 109.561 1.50 -AZJ CAS CAQ H18 109.561 1.50 -AZJ H17 CAQ H18 107.890 1.50 -AZJ CAP CAR NBF 110.478 1.50 -AZJ CAP CAR H19 109.381 1.50 -AZJ CAP CAR H20 109.381 1.50 -AZJ NBF CAR H19 109.264 1.50 -AZJ NBF CAR H20 109.264 1.50 -AZJ H19 CAR H20 108.202 1.50 -AZJ CAQ CAS NBF 110.478 1.50 -AZJ CAQ CAS H21 109.381 1.50 -AZJ CAQ CAS H22 109.381 1.50 -AZJ NBF CAS H21 109.264 1.50 -AZJ NBF CAS H22 109.264 1.50 -AZJ H21 CAS H22 108.202 1.50 -AZJ CBA CAT SBG 110.831 1.74 -AZJ CBA CAT H23 109.751 1.50 -AZJ CBA CAT H24 109.751 1.50 -AZJ SBG CAT H23 109.386 1.50 -AZJ SBG CAT H24 109.386 1.50 -AZJ H23 CAT H24 108.075 1.50 -AZJ CBD NAU CAZ 119.038 1.50 -AZJ SBG NAV CAX 122.813 2.63 -AZJ SBG NAV H25 118.125 2.40 -AZJ CAX NAV H25 119.063 2.48 -AZJ CAY OAW CAO 116.490 1.50 -AZJ NAV CAX OAD 122.379 1.55 -AZJ NAV CAX CBE 116.355 2.17 -AZJ OAD CAX CBE 121.266 1.50 -AZJ CBC CAY OAW 112.182 1.50 -AZJ CBC CAY OAE 124.275 1.50 -AZJ OAW CAY OAE 123.544 1.50 -AZJ NAU CAZ CBC 121.573 1.50 -AZJ NAU CAZ CAB 116.277 1.50 -AZJ CBC CAZ CAB 122.149 1.50 -AZJ CAL CBA CAM 118.626 1.50 -AZJ CAL CBA CAT 120.687 1.50 -AZJ CAM CBA CAT 120.687 1.50 -AZJ CAH CBB CBD 120.403 2.59 -AZJ CAH CBB CAN 120.295 1.50 -AZJ CBD CBB CAN 119.302 1.50 -AZJ CAN CBC CAZ 118.969 1.50 -AZJ CAN CBC CAY 120.090 1.89 -AZJ CAZ CBC CAY 120.941 1.80 -AZJ NBF CBD CBB 120.930 1.50 -AZJ NBF CBD NAU 118.063 1.50 -AZJ CBB CBD NAU 121.008 1.50 -AZJ CAX CBE CAQ 110.678 1.86 -AZJ CAX CBE CAP 110.678 1.86 -AZJ CAX CBE H26 108.301 1.50 -AZJ CAQ CBE CAP 109.803 1.50 -AZJ CAQ CBE H26 108.539 1.50 -AZJ CAP CBE H26 108.539 1.50 -AZJ CAS NBF CAR 113.410 1.54 -AZJ CAS NBF CBD 123.295 1.63 -AZJ CAR NBF CBD 123.295 1.63 -AZJ CAT SBG OAF 107.875 1.50 -AZJ CAT SBG OAG 107.875 1.50 -AZJ CAT SBG NAV 106.086 1.77 -AZJ OAF SBG OAG 119.199 1.50 -AZJ OAF SBG NAV 107.140 1.97 -AZJ OAG SBG NAV 107.140 1.97 +AZJ CAO CAA H1 109.499 1.50 +AZJ CAO CAA H2 109.499 1.50 +AZJ CAO CAA H3 109.499 1.50 +AZJ H1 CAA H2 109.425 1.50 +AZJ H1 CAA H3 109.425 1.50 +AZJ H2 CAA H3 109.425 1.50 +AZJ CAZ CAB H4 109.472 1.50 +AZJ CAZ CAB H5 109.472 1.50 +AZJ CAZ CAB H6 109.472 1.50 +AZJ H4 CAB H5 109.327 3.00 +AZJ H4 CAB H6 109.327 3.00 +AZJ H5 CAB H6 109.327 3.00 +AZJ NAC CAH CBB 180.000 3.00 +AZJ CAJ CAI CAK 119.979 1.50 +AZJ CAJ CAI H7 120.010 1.50 +AZJ CAK CAI H7 120.010 1.50 +AZJ CAI CAJ CAL 120.287 1.50 +AZJ CAI CAJ H8 119.912 1.50 +AZJ CAL CAJ H8 119.801 1.50 +AZJ CAI CAK CAM 120.287 1.50 +AZJ CAI CAK H9 119.912 1.50 +AZJ CAM CAK H9 119.801 1.50 +AZJ CAJ CAL CBA 120.412 1.50 +AZJ CAJ CAL H10 119.816 1.50 +AZJ CBA CAL H10 119.772 1.50 +AZJ CAK CAM CBA 120.412 1.50 +AZJ CAK CAM H11 119.816 1.50 +AZJ CBA CAM H11 119.772 1.50 +AZJ CBB CAN CBC 120.607 1.50 +AZJ CBB CAN H12 119.826 1.50 +AZJ CBC CAN H12 119.575 1.50 +AZJ OAW CAO CAA 108.183 3.00 +AZJ OAW CAO H13 109.880 2.23 +AZJ OAW CAO H14 109.880 2.23 +AZJ CAA CAO H13 109.945 1.68 +AZJ CAA CAO H14 109.945 1.68 +AZJ H13 CAO H14 108.417 1.56 +AZJ CBE CAP CAR 111.139 1.50 +AZJ CBE CAP H15 109.372 1.50 +AZJ CBE CAP H16 109.372 1.50 +AZJ CAR CAP H15 109.321 1.50 +AZJ CAR CAP H16 109.321 1.50 +AZJ H15 CAP H16 107.941 1.50 +AZJ CBE CAQ CAS 111.139 1.50 +AZJ CBE CAQ H17 109.372 1.50 +AZJ CBE CAQ H18 109.372 1.50 +AZJ CAS CAQ H17 109.321 1.50 +AZJ CAS CAQ H18 109.321 1.50 +AZJ H17 CAQ H18 107.941 1.50 +AZJ CAP CAR NBF 110.495 1.50 +AZJ CAP CAR H19 109.494 1.50 +AZJ CAP CAR H20 109.494 1.50 +AZJ NBF CAR H19 109.483 1.50 +AZJ NBF CAR H20 109.483 1.50 +AZJ H19 CAR H20 108.210 1.50 +AZJ CAQ CAS NBF 110.495 1.50 +AZJ CAQ CAS H21 109.494 1.50 +AZJ CAQ CAS H22 109.494 1.50 +AZJ NBF CAS H21 109.483 1.50 +AZJ NBF CAS H22 109.483 1.50 +AZJ H21 CAS H22 108.210 1.50 +AZJ CBA CAT SBG 111.269 3.00 +AZJ CBA CAT H23 109.488 1.50 +AZJ CBA CAT H24 109.488 1.50 +AZJ SBG CAT H23 109.386 1.50 +AZJ SBG CAT H24 109.386 1.50 +AZJ H23 CAT H24 108.099 1.50 +AZJ CBD NAU CAZ 119.135 1.50 +AZJ SBG NAV CAX 122.306 3.00 +AZJ SBG NAV H25 118.295 2.49 +AZJ CAX NAV H25 119.398 3.00 +AZJ CAY OAW CAO 116.460 1.50 +AZJ NAV CAX OAD 122.557 2.48 +AZJ NAV CAX CBE 115.745 2.51 +AZJ OAD CAX CBE 121.697 1.50 +AZJ CBC CAY OAW 112.180 1.50 +AZJ CBC CAY OAE 124.237 1.59 +AZJ OAW CAY OAE 123.583 1.56 +AZJ NAU CAZ CBC 121.793 1.50 +AZJ NAU CAZ CAB 115.413 1.50 +AZJ CBC CAZ CAB 122.794 1.50 +AZJ CAL CBA CAM 118.622 1.50 +AZJ CAL CBA CAT 120.689 1.50 +AZJ CAM CBA CAT 120.689 1.50 +AZJ CAH CBB CBD 121.672 3.00 +AZJ CAH CBB CAN 118.909 1.50 +AZJ CBD CBB CAN 119.419 1.61 +AZJ CAN CBC CAZ 118.669 1.50 +AZJ CAN CBC CAY 119.015 1.50 +AZJ CAZ CBC CAY 122.316 1.50 +AZJ NBF CBD CBB 122.702 3.00 +AZJ NBF CBD NAU 116.931 1.50 +AZJ CBB CBD NAU 120.367 1.94 +AZJ CAX CBE CAQ 110.632 3.00 +AZJ CAX CBE CAP 110.632 3.00 +AZJ CAX CBE H26 108.195 1.50 +AZJ CAQ CBE CAP 109.712 1.50 +AZJ CAQ CBE H26 108.572 1.50 +AZJ CAP CBE H26 108.572 1.50 +AZJ CAS NBF CAR 113.737 1.55 +AZJ CAS NBF CBD 123.131 3.00 +AZJ CAR NBF CBD 123.131 3.00 +AZJ CAT SBG OAF 107.875 1.50 +AZJ CAT SBG OAG 107.875 1.50 +AZJ CAT SBG NAV 105.895 2.55 +AZJ OAF SBG OAG 118.740 1.50 +AZJ OAF SBG NAV 106.348 3.00 +AZJ OAG SBG NAV 106.348 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -276,36 +342,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AZJ sp3_sp3_49 H1 CAA CAO OAW 180.000 10.0 3 -AZJ const_17 CAI CAK CAM CBA 0.000 10.0 2 -AZJ const_10 CAJ CAL CBA CAT 180.000 10.0 2 -AZJ const_14 CAK CAM CBA CAT 180.000 10.0 2 -AZJ const_22 CBC CAN CBB CAH 180.000 10.0 2 -AZJ const_42 CBB CAN CBC CAY 180.000 10.0 2 -AZJ sp3_sp3_46 CAA CAO OAW CAY 180.000 10.0 3 -AZJ sp3_sp3_37 CBE CAP CAR NBF 180.000 10.0 3 -AZJ sp3_sp3_2 CAR CAP CBE CAX 180.000 10.0 3 -AZJ sp3_sp3_19 CBE CAQ CAS NBF 60.000 10.0 3 -AZJ sp3_sp3_12 CAS CAQ CBE CAX 180.000 10.0 3 -AZJ sp2_sp3_7 CAS NBF CAR CAP 0.000 10.0 6 -AZJ sp2_sp3_1 CAR NBF CAS CAQ 0.000 10.0 6 -AZJ sp2_sp3_14 CAL CBA CAT SBG -90.000 10.0 6 -AZJ sp3_sp3_28 CBA CAT SBG OAF 180.000 10.0 3 -AZJ sp2_sp3_31 NAU CAZ CAB H4 150.000 10.0 6 -AZJ const_32 CAB CAZ NAU CBD 180.000 10.0 2 -AZJ const_30 NBF CBD NAU CAZ 180.000 10.0 2 -AZJ sp2_sp2_3 OAD CAX NAV SBG 0.000 5.0 2 -AZJ sp2_sp3_21 CAX NAV SBG CAT -120.000 10.0 6 -AZJ sp2_sp2_14 OAE CAY OAW CAO 0.000 5.0 2 -AZJ sp2_sp3_26 NAV CAX CBE CAQ 120.000 10.0 6 -AZJ sp2_sp2_9 OAW CAY CBC CAN 180.000 5.0 2 -AZJ const_36 CAB CAZ CBC CAY 0.000 10.0 2 -AZJ const_28 CAH CBB CBD NBF 0.000 10.0 2 -AZJ sp2_sp2_5 CBB CBD NBF CAS 180.000 5.0 2 -AZJ other_tor_1 NAC CAH CBB CBD 90.000 10.0 1 -AZJ const_37 CAJ CAI CAK CAM 0.000 10.0 2 -AZJ const_sp2_sp2_1 CAK CAI CAJ CAL 0.000 5.0 2 -AZJ const_sp2_sp2_5 CAI CAJ CAL CBA 0.000 5.0 2 +AZJ sp3_sp3_1 H1 CAA CAO OAW 180.000 10.0 3 +AZJ const_0 CAI CAK CAM CBA 0.000 0.0 1 +AZJ const_1 CAJ CAL CBA CAT 180.000 0.0 1 +AZJ const_2 CAK CAM CBA CAT 180.000 0.0 1 +AZJ const_3 CBC CAN CBB CAH 180.000 0.0 1 +AZJ const_4 CBB CAN CBC CAY 180.000 0.0 1 +AZJ sp2_sp3_1 CAA CAO OAW CAY 180.000 20.0 3 +AZJ sp3_sp3_2 CBE CAP CAR NBF 180.000 10.0 3 +AZJ sp3_sp3_3 CAR CAP CBE CAX 180.000 10.0 3 +AZJ sp3_sp3_4 CBE CAQ CAS NBF 60.000 10.0 3 +AZJ sp3_sp3_5 CAS CAQ CBE CAX 180.000 10.0 3 +AZJ sp2_sp3_2 CAS NBF CAR CAP 0.000 20.0 6 +AZJ sp2_sp3_3 CAR NBF CAS CAQ 0.000 20.0 6 +AZJ sp2_sp3_4 CAL CBA CAT SBG -90.000 20.0 6 +AZJ sp3_sp3_6 CBA CAT SBG OAF 180.000 10.0 3 +AZJ sp2_sp3_5 NAU CAZ CAB H4 150.000 20.0 6 +AZJ const_5 CAB CAZ NAU CBD 180.000 0.0 1 +AZJ const_6 NBF CBD NAU CAZ 180.000 0.0 1 +AZJ sp2_sp2_1 OAD CAX NAV SBG 0.000 5.0 2 +AZJ sp2_sp3_6 CAX NAV SBG CAT -120.000 20.0 6 +AZJ sp2_sp2_2 OAE CAY OAW CAO 0.000 5.0 2 +AZJ sp2_sp3_7 NAV CAX CBE CAQ 120.000 20.0 6 +AZJ sp2_sp2_3 OAW CAY CBC CAN 180.000 5.0 2 +AZJ const_7 CAB CAZ CBC CAY 0.000 0.0 1 +AZJ const_8 CAH CBB CBD NBF 0.000 0.0 1 +AZJ sp2_sp2_4 CBB CBD NBF CAS 180.000 5.0 2 +AZJ const_9 CAJ CAI CAK CAM 0.000 0.0 1 +AZJ const_10 CAK CAI CAJ CAL 0.000 0.0 1 +AZJ const_11 CAI CAJ CAL CBA 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -314,71 +380,98 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -AZJ chir_1 CBE CAX CAQ CAP both -AZJ chir_2 SBG OAF OAG NAV both +AZJ chir_1 CBE CAX CAQ CAP both +AZJ chir_2 SBG OAF OAG NAV both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -AZJ plan-1 CAI 0.020 -AZJ plan-1 CAJ 0.020 -AZJ plan-1 CAK 0.020 -AZJ plan-1 CAL 0.020 -AZJ plan-1 CAM 0.020 -AZJ plan-1 CAT 0.020 -AZJ plan-1 CBA 0.020 -AZJ plan-1 H10 0.020 -AZJ plan-1 H11 0.020 -AZJ plan-1 H7 0.020 -AZJ plan-1 H8 0.020 -AZJ plan-1 H9 0.020 -AZJ plan-2 CAB 0.020 -AZJ plan-2 CAH 0.020 -AZJ plan-2 CAN 0.020 -AZJ plan-2 CAY 0.020 -AZJ plan-2 CAZ 0.020 -AZJ plan-2 CBB 0.020 -AZJ plan-2 CBC 0.020 -AZJ plan-2 CBD 0.020 -AZJ plan-2 H12 0.020 -AZJ plan-2 NAU 0.020 -AZJ plan-2 NBF 0.020 -AZJ plan-3 CAX 0.020 -AZJ plan-3 H25 0.020 -AZJ plan-3 NAV 0.020 -AZJ plan-3 SBG 0.020 -AZJ plan-4 CAX 0.020 -AZJ plan-4 CBE 0.020 -AZJ plan-4 NAV 0.020 -AZJ plan-4 OAD 0.020 -AZJ plan-5 CAY 0.020 -AZJ plan-5 CBC 0.020 -AZJ plan-5 OAE 0.020 -AZJ plan-5 OAW 0.020 -AZJ plan-6 CAR 0.020 -AZJ plan-6 CAS 0.020 -AZJ plan-6 CBD 0.020 -AZJ plan-6 NBF 0.020 +AZJ plan-1 CAI 0.020 +AZJ plan-1 CAJ 0.020 +AZJ plan-1 CAK 0.020 +AZJ plan-1 CAL 0.020 +AZJ plan-1 CAM 0.020 +AZJ plan-1 CAT 0.020 +AZJ plan-1 CBA 0.020 +AZJ plan-1 H10 0.020 +AZJ plan-1 H11 0.020 +AZJ plan-1 H7 0.020 +AZJ plan-1 H8 0.020 +AZJ plan-1 H9 0.020 +AZJ plan-2 CAB 0.020 +AZJ plan-2 CAH 0.020 +AZJ plan-2 CAN 0.020 +AZJ plan-2 CAY 0.020 +AZJ plan-2 CAZ 0.020 +AZJ plan-2 CBB 0.020 +AZJ plan-2 CBC 0.020 +AZJ plan-2 CBD 0.020 +AZJ plan-2 H12 0.020 +AZJ plan-2 NAU 0.020 +AZJ plan-2 NBF 0.020 +AZJ plan-3 CAX 0.020 +AZJ plan-3 H25 0.020 +AZJ plan-3 NAV 0.020 +AZJ plan-3 SBG 0.020 +AZJ plan-4 CAX 0.020 +AZJ plan-4 CBE 0.020 +AZJ plan-4 NAV 0.020 +AZJ plan-4 OAD 0.020 +AZJ plan-5 CAY 0.020 +AZJ plan-5 CBC 0.020 +AZJ plan-5 OAE 0.020 +AZJ plan-5 OAW 0.020 +AZJ plan-6 CAR 0.020 +AZJ plan-6 CAS 0.020 +AZJ plan-6 CBD 0.020 +AZJ plan-6 NBF 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +AZJ ring-1 CAI YES +AZJ ring-1 CAJ YES +AZJ ring-1 CAK YES +AZJ ring-1 CAL YES +AZJ ring-1 CAM YES +AZJ ring-1 CBA YES +AZJ ring-2 CAN YES +AZJ ring-2 NAU YES +AZJ ring-2 CAZ YES +AZJ ring-2 CBB YES +AZJ ring-2 CBC YES +AZJ ring-2 CBD YES +AZJ ring-3 CAP NO +AZJ ring-3 CAQ NO +AZJ ring-3 CAR NO +AZJ ring-3 CAS NO +AZJ ring-3 CBE NO +AZJ ring-3 NBF NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -AZJ SMILES ACDLabs 12.01 O=S(=O)(NC(=O)C2CCN(c1nc(c(C(=O)OCC)cc1C#N)C)CC2)Cc3ccccc3 -AZJ InChI InChI 1.03 InChI=1S/C23H26N4O5S/c1-3-32-23(29)20-13-19(14-24)21(25-16(20)2)27-11-9-18(10-12-27)22(28)26-33(30,31)15-17-7-5-4-6-8-17/h4-8,13,18H,3,9-12,15H2,1-2H3,(H,26,28) -AZJ InChIKey InChI 1.03 NEMHKCNXXRQYRF-UHFFFAOYSA-N -AZJ SMILES_CANONICAL CACTVS 3.385 CCOC(=O)c1cc(C#N)c(nc1C)N2CCC(CC2)C(=O)N[S](=O)(=O)Cc3ccccc3 -AZJ SMILES CACTVS 3.385 CCOC(=O)c1cc(C#N)c(nc1C)N2CCC(CC2)C(=O)N[S](=O)(=O)Cc3ccccc3 -AZJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CCOC(=O)c1cc(c(nc1C)N2CCC(CC2)C(=O)NS(=O)(=O)Cc3ccccc3)C#N -AZJ SMILES "OpenEye OEToolkits" 1.7.6 CCOC(=O)c1cc(c(nc1C)N2CCC(CC2)C(=O)NS(=O)(=O)Cc3ccccc3)C#N +AZJ SMILES ACDLabs 12.01 "O=S(=O)(NC(=O)C2CCN(c1nc(c(C(=O)OCC)cc1C#N)C)CC2)Cc3ccccc3" +AZJ InChI InChI 1.03 "InChI=1S/C23H26N4O5S/c1-3-32-23(29)20-13-19(14-24)21(25-16(20)2)27-11-9-18(10-12-27)22(28)26-33(30,31)15-17-7-5-4-6-8-17/h4-8,13,18H,3,9-12,15H2,1-2H3,(H,26,28)" +AZJ InChIKey InChI 1.03 NEMHKCNXXRQYRF-UHFFFAOYSA-N +AZJ SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)c1cc(C#N)c(nc1C)N2CCC(CC2)C(=O)N[S](=O)(=O)Cc3ccccc3" +AZJ SMILES CACTVS 3.385 "CCOC(=O)c1cc(C#N)c(nc1C)N2CCC(CC2)C(=O)N[S](=O)(=O)Cc3ccccc3" +AZJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOC(=O)c1cc(c(nc1C)N2CCC(CC2)C(=O)NS(=O)(=O)Cc3ccccc3)C#N" +AZJ SMILES "OpenEye OEToolkits" 1.7.6 "CCOC(=O)c1cc(c(nc1C)N2CCC(CC2)C(=O)NS(=O)(=O)Cc3ccccc3)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -AZJ acedrg 243 "dictionary generator" -AZJ acedrg_database 11 "data source" -AZJ rdkit 2017.03.2 "Chemoinformatics tool" -AZJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AZJ acedrg 326 "dictionary generator" +AZJ acedrg_database 12 "data source" +AZJ rdkit 2023.03.3 "Chemoinformatics tool" +AZJ servalcat 0.4.120 'optimization tool' diff --git a/a/AZO.cif b/a/AZO.cif index ead824e5b..6514946bc 100644 --- a/a/AZO.cif +++ b/a/AZO.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,125 +7,179 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AZO AZO "METHYL (2Z)-2-(2-{[6-(2-CYANOPHENOXY)PYRIMIDIN-4-YL]OXY}PHENYL)-3-METHOXYACRYLATE" NON-POLYMER 47 30 . -# +AZO AZO "METHYL (2Z)-2-(2-{[6-(2-CYANOPHENOXY)PYRIMIDIN-4-YL]OXY}PHENYL)-3-METHOXYACRYLATE" NON-POLYMER 47 30 . + data_comp_AZO -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AZO N1 N NSP 0 73.999 52.495 163.758 -AZO C1 C CSP 0 73.157 52.897 163.087 -AZO C2 C CR6 0 72.139 53.422 162.216 -AZO C3 C CR16 0 71.929 52.862 160.956 -AZO C4 C CR16 0 70.952 53.363 160.116 -AZO C5 C CR16 0 70.173 54.428 160.522 -AZO C6 C CR16 0 70.359 55.009 161.769 -AZO C7 C CR6 0 71.338 54.508 162.627 -AZO O1 O O2 0 71.530 55.091 163.881 -AZO C8 C CR6 0 70.670 54.916 164.927 -AZO C9 C CR16 0 70.986 55.583 166.103 -AZO C10 C CR6 0 70.099 55.391 167.152 -AZO N3 N NRD6 0 69.016 54.631 167.063 -AZO C11 C CR16 0 68.819 54.038 165.875 -AZO N2 N NRD6 0 69.602 54.143 164.791 -AZO O2 O O2 0 70.394 56.040 168.318 -AZO C12 C CR6 0 69.596 55.986 169.466 -AZO C13 C CR16 0 69.508 54.800 170.182 -AZO C14 C CR16 0 68.724 54.738 171.316 -AZO C15 C CR16 0 68.032 55.847 171.758 -AZO C16 C CR16 0 68.119 57.029 171.060 -AZO C17 C CR6 0 68.897 57.133 169.902 -AZO C18 C C 0 68.983 58.425 169.162 -AZO C19 C C 0 68.064 58.719 168.049 -AZO O3 O O 0 68.045 59.754 167.427 -AZO O4 O O2 0 67.227 57.707 167.797 -AZO C20 C CH3 0 67.114 57.277 166.417 -AZO C21 C C1 0 69.963 59.424 169.538 -AZO O5 O O2 0 70.774 59.129 170.563 -AZO C22 C CH3 0 70.852 60.113 171.599 -AZO H3 H H 0 72.459 52.135 160.677 -AZO H4 H H 0 70.818 52.977 159.265 -AZO H5 H H 0 69.507 54.768 159.947 -AZO H6 H H 0 69.821 55.734 162.038 -AZO H9 H H 0 71.746 56.125 166.182 -AZO H11 H H 0 68.052 53.490 165.795 -AZO H13 H H 0 69.973 54.036 169.888 -AZO H14 H H 0 68.664 53.927 171.794 -AZO H15 H H 0 67.500 55.796 172.535 -AZO H16 H H 0 67.646 57.785 171.362 -AZO H201 H H 0 67.996 57.085 166.061 -AZO H202 H H 0 66.699 57.981 165.893 -AZO H203 H H 0 66.566 56.477 166.374 -AZO H21 H H 0 70.032 60.237 169.092 -AZO H221 H H 0 69.970 60.254 171.979 -AZO H222 H H 0 71.182 60.947 171.230 -AZO H223 H H 0 71.456 59.805 172.293 +AZO N1 N1 N NSP 0 74.636 54.716 163.039 +AZO C1 C1 C CSP 0 73.662 54.444 162.506 +AZO C2 C2 C CR6 0 72.443 54.101 161.836 +AZO C3 C3 C CR16 0 72.461 53.650 160.512 +AZO C4 C4 C CR16 0 71.288 53.311 159.882 +AZO C5 C5 C CR16 0 70.097 53.405 160.559 +AZO C6 C6 C CR16 0 70.061 53.842 161.868 +AZO C7 C7 C CR6 0 71.241 54.155 162.530 +AZO O1 O1 O O 0 71.325 54.640 163.843 +AZO C8 C8 C CR6 0 70.454 54.514 164.893 +AZO C9 C9 C CR16 0 70.595 55.395 165.956 +AZO C10 C10 C CR6 0 69.735 55.182 167.025 +AZO N3 N3 N N20 0 68.811 54.237 167.027 +AZO C11 C11 C CR16 0 68.800 53.428 165.965 +AZO N2 N2 N N20 0 69.598 53.508 164.898 +AZO O2 O2 O O 0 69.779 56.070 168.069 +AZO C12 C12 C CR6 0 69.267 56.020 169.379 +AZO C13 C13 C CR16 0 69.054 54.795 170.008 +AZO C14 C14 C CR16 0 68.563 54.759 171.290 +AZO C15 C15 C CR16 0 68.261 55.919 171.951 +AZO C16 C16 C CR16 0 68.451 57.128 171.332 +AZO C17 C17 C CR6 0 69.006 57.226 170.052 +AZO C18 C18 C C 0 69.150 58.577 169.407 +AZO C19 C19 C C 0 68.746 58.793 168.000 +AZO O3 O3 O O 0 69.214 59.636 167.276 +AZO O4 O4 O O 0 67.692 58.027 167.653 +AZO C20 C20 C CH3 0 67.202 58.098 166.294 +AZO C21 C21 C C1 0 69.783 59.596 170.019 +AZO O5 O5 O O 0 70.326 59.488 171.246 +AZO C22 C22 C CH3 0 70.928 60.661 171.821 +AZO H3 H3 H H 0 73.280 53.587 160.052 +AZO H4 H4 H H 0 71.301 53.015 158.985 +AZO H5 H5 H H 0 69.291 53.172 160.125 +AZO H6 H6 H H 0 69.237 53.898 162.319 +AZO H9 H9 H H 0 71.226 56.091 165.951 +AZO H11 H11 H H 0 68.164 52.730 165.969 +AZO H13 H13 H H 0 69.273 53.994 169.571 +AZO H14 H14 H H 0 68.427 53.926 171.714 +AZO H15 H15 H H 0 67.917 55.888 172.829 +AZO H16 H16 H H 0 68.244 57.918 171.801 +AZO H201 H201 H H 0 66.876 58.995 166.114 +AZO H202 H202 H H 0 66.476 57.463 166.180 +AZO H203 H203 H H 0 67.920 57.880 165.678 +AZO H21 H21 H H 0 69.832 60.420 169.581 +AZO H221 H221 H H 0 71.656 60.967 171.255 +AZO H222 H222 H H 0 71.277 60.444 172.701 +AZO H223 H223 H H 0 70.261 61.363 171.907 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AZO N1 N(CC[6a]) +AZO C1 C(C[6a]C[6a]2)(N) +AZO C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN){1|C<3>,2|H<1>} +AZO C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +AZO C4 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +AZO C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +AZO C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +AZO C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC[6a]){1|C<3>,2|H<1>} +AZO O1 O(C[6a]C[6a]N[6a])(C[6a]C[6a]2) +AZO C8 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(OC[6a]){1|H<1>,1|N<2>,1|O<2>} +AZO C9 C[6a](C[6a]N[6a]O)2(H){1|C<3>} +AZO C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(OC[6a]){1|H<1>,1|N<2>,1|O<2>} +AZO N3 N[6a](C[6a]C[6a]O)(C[6a]N[6a]H){1|C<3>,1|H<1>} +AZO C11 C[6a](N[6a]C[6a])2(H){1|C<3>,2|O<2>} +AZO N2 N[6a](C[6a]C[6a]O)(C[6a]N[6a]H){1|C<3>,1|H<1>} +AZO O2 O(C[6a]C[6a]N[6a])(C[6a]C[6a]2) +AZO C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC[6a]){1|C<3>,2|H<1>} +AZO C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +AZO C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +AZO C15 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +AZO C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +AZO C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCC){1|C<3>,2|H<1>} +AZO C18 C(C[6a]C[6a]2)(CHO)(COO) +AZO C19 C(CC[6a]C)(OC)(O) +AZO O3 O(CCO) +AZO O4 O(CH3)(CCO) +AZO C20 C(OC)(H)3 +AZO C21 C(CC[6a]C)(OC)(H) +AZO O5 O(CH3)(CCH) +AZO C22 C(OC)(H)3 +AZO H3 H(C[6a]C[6a]2) +AZO H4 H(C[6a]C[6a]2) +AZO H5 H(C[6a]C[6a]2) +AZO H6 H(C[6a]C[6a]2) +AZO H9 H(C[6a]C[6a]2) +AZO H11 H(C[6a]N[6a]2) +AZO H13 H(C[6a]C[6a]2) +AZO H14 H(C[6a]C[6a]2) +AZO H15 H(C[6a]C[6a]2) +AZO H16 H(C[6a]C[6a]2) +AZO H201 H(CHHO) +AZO H202 H(CHHO) +AZO H203 H(CHHO) +AZO H21 H(CCO) +AZO H221 H(CHHO) +AZO H222 H(CHHO) +AZO H223 H(CHHO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AZO N1 C1 TRIPLE n 1.149 0.0200 1.149 0.0200 -AZO C1 C2 SINGLE n 1.438 0.0100 1.438 0.0100 -AZO C2 C3 DOUBLE y 1.392 0.0100 1.392 0.0100 -AZO C2 C7 SINGLE y 1.402 0.0131 1.402 0.0131 -AZO C3 C4 SINGLE y 1.380 0.0100 1.380 0.0100 -AZO C4 C5 DOUBLE y 1.376 0.0124 1.376 0.0124 -AZO C5 C6 SINGLE y 1.384 0.0100 1.384 0.0100 -AZO C6 C7 DOUBLE y 1.388 0.0123 1.388 0.0123 -AZO C7 O1 SINGLE n 1.391 0.0127 1.391 0.0127 -AZO O1 C8 SINGLE n 1.362 0.0100 1.362 0.0100 -AZO C8 C9 DOUBLE y 1.382 0.0118 1.382 0.0118 -AZO C8 N2 SINGLE y 1.320 0.0100 1.320 0.0100 -AZO C9 C10 SINGLE y 1.382 0.0118 1.382 0.0118 -AZO C10 N3 DOUBLE y 1.320 0.0100 1.320 0.0100 -AZO C10 O2 SINGLE n 1.362 0.0100 1.362 0.0100 -AZO N3 C11 SINGLE y 1.338 0.0100 1.338 0.0100 -AZO C11 N2 DOUBLE y 1.338 0.0100 1.338 0.0100 -AZO O2 C12 SINGLE n 1.395 0.0111 1.395 0.0111 -AZO C12 C13 DOUBLE y 1.383 0.0100 1.383 0.0100 -AZO C12 C17 SINGLE y 1.403 0.0131 1.403 0.0131 -AZO C13 C14 SINGLE y 1.375 0.0106 1.375 0.0106 -AZO C14 C15 DOUBLE y 1.376 0.0124 1.376 0.0124 -AZO C15 C16 SINGLE y 1.373 0.0108 1.373 0.0108 -AZO C16 C17 DOUBLE y 1.395 0.0113 1.395 0.0113 -AZO C17 C18 SINGLE n 1.489 0.0100 1.489 0.0100 -AZO C18 C19 SINGLE n 1.468 0.0100 1.468 0.0100 -AZO C18 C21 DOUBLE n 1.436 0.0200 1.436 0.0200 -AZO C19 O3 DOUBLE n 1.206 0.0117 1.206 0.0117 -AZO C19 O4 SINGLE n 1.333 0.0117 1.333 0.0117 -AZO O4 C20 SINGLE n 1.447 0.0130 1.447 0.0130 -AZO C21 O5 SINGLE n 1.339 0.0100 1.339 0.0100 -AZO O5 C22 SINGLE n 1.430 0.0133 1.430 0.0133 -AZO C3 H3 SINGLE n 1.082 0.0130 0.942 0.0184 -AZO C4 H4 SINGLE n 1.082 0.0130 0.944 0.0150 -AZO C5 H5 SINGLE n 1.082 0.0130 0.943 0.0183 -AZO C6 H6 SINGLE n 1.082 0.0130 0.942 0.0129 -AZO C9 H9 SINGLE n 1.082 0.0130 0.937 0.0109 -AZO C11 H11 SINGLE n 1.082 0.0130 0.946 0.0165 -AZO C13 H13 SINGLE n 1.082 0.0130 0.941 0.0179 -AZO C14 H14 SINGLE n 1.082 0.0130 0.943 0.0183 -AZO C15 H15 SINGLE n 1.082 0.0130 0.943 0.0180 -AZO C16 H16 SINGLE n 1.082 0.0130 0.941 0.0168 -AZO C20 H201 SINGLE n 1.089 0.0100 0.970 0.0175 -AZO C20 H202 SINGLE n 1.089 0.0100 0.970 0.0175 -AZO C20 H203 SINGLE n 1.089 0.0100 0.970 0.0175 -AZO C21 H21 SINGLE n 1.082 0.0130 0.930 0.0100 -AZO C22 H221 SINGLE n 1.089 0.0100 0.970 0.0175 -AZO C22 H222 SINGLE n 1.089 0.0100 0.970 0.0175 -AZO C22 H223 SINGLE n 1.089 0.0100 0.970 0.0175 +AZO N1 C1 TRIPLE n 1.143 0.0104 1.143 0.0104 +AZO C1 C2 SINGLE n 1.433 0.0100 1.433 0.0100 +AZO C2 C3 DOUBLE y 1.399 0.0100 1.399 0.0100 +AZO C2 C7 SINGLE y 1.388 0.0100 1.388 0.0100 +AZO C3 C4 SINGLE y 1.376 0.0100 1.376 0.0100 +AZO C4 C5 DOUBLE y 1.376 0.0151 1.376 0.0151 +AZO C5 C6 SINGLE y 1.381 0.0100 1.381 0.0100 +AZO C6 C7 DOUBLE y 1.383 0.0100 1.383 0.0100 +AZO C7 O1 SINGLE n 1.388 0.0140 1.388 0.0140 +AZO O1 C8 SINGLE n 1.364 0.0100 1.364 0.0100 +AZO C8 C9 DOUBLE y 1.386 0.0100 1.386 0.0100 +AZO C8 N2 SINGLE y 1.320 0.0100 1.320 0.0100 +AZO C9 C10 SINGLE y 1.386 0.0100 1.386 0.0100 +AZO C10 N3 DOUBLE y 1.320 0.0100 1.320 0.0100 +AZO C10 O2 SINGLE n 1.364 0.0100 1.364 0.0100 +AZO N3 C11 SINGLE y 1.337 0.0100 1.337 0.0100 +AZO C11 N2 DOUBLE y 1.337 0.0100 1.337 0.0100 +AZO O2 C12 SINGLE n 1.397 0.0111 1.397 0.0111 +AZO C12 C13 DOUBLE y 1.383 0.0134 1.383 0.0134 +AZO C12 C17 SINGLE y 1.392 0.0129 1.392 0.0129 +AZO C13 C14 SINGLE y 1.376 0.0119 1.376 0.0119 +AZO C14 C15 DOUBLE y 1.376 0.0151 1.376 0.0151 +AZO C15 C16 SINGLE y 1.374 0.0124 1.374 0.0124 +AZO C16 C17 DOUBLE y 1.394 0.0100 1.394 0.0100 +AZO C17 C18 SINGLE n 1.490 0.0100 1.490 0.0100 +AZO C18 C19 SINGLE n 1.469 0.0100 1.469 0.0100 +AZO C18 C21 DOUBLE n 1.336 0.0100 1.336 0.0100 +AZO C19 O3 DOUBLE n 1.201 0.0105 1.201 0.0105 +AZO C19 O4 SINGLE n 1.329 0.0174 1.329 0.0174 +AZO O4 C20 SINGLE n 1.443 0.0100 1.443 0.0100 +AZO C21 O5 SINGLE n 1.340 0.0100 1.340 0.0100 +AZO O5 C22 SINGLE n 1.423 0.0200 1.423 0.0200 +AZO C3 H3 SINGLE n 1.085 0.0150 0.942 0.0182 +AZO C4 H4 SINGLE n 1.085 0.0150 0.945 0.0183 +AZO C5 H5 SINGLE n 1.085 0.0150 0.944 0.0200 +AZO C6 H6 SINGLE n 1.085 0.0150 0.943 0.0166 +AZO C9 H9 SINGLE n 1.085 0.0150 0.939 0.0110 +AZO C11 H11 SINGLE n 1.085 0.0150 0.944 0.0147 +AZO C13 H13 SINGLE n 1.085 0.0150 0.941 0.0175 +AZO C14 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +AZO C15 H15 SINGLE n 1.085 0.0150 0.943 0.0175 +AZO C16 H16 SINGLE n 1.085 0.0150 0.942 0.0169 +AZO C20 H201 SINGLE n 1.092 0.0100 0.971 0.0163 +AZO C20 H202 SINGLE n 1.092 0.0100 0.971 0.0163 +AZO C20 H203 SINGLE n 1.092 0.0100 0.971 0.0163 +AZO C21 H21 SINGLE n 1.085 0.0150 0.934 0.0100 +AZO C22 H221 SINGLE n 1.092 0.0100 0.971 0.0163 +AZO C22 H222 SINGLE n 1.092 0.0100 0.971 0.0163 +AZO C22 H223 SINGLE n 1.092 0.0100 0.971 0.0163 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -134,82 +187,83 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AZO N1 C1 C2 177.968 1.50 -AZO C1 C2 C3 120.671 1.50 -AZO C1 C2 C7 120.024 1.50 -AZO C3 C2 C7 119.305 1.50 -AZO C2 C3 C4 120.809 1.50 -AZO C2 C3 H3 119.454 1.50 -AZO C4 C3 H3 119.738 1.50 -AZO C3 C4 C5 120.159 1.50 -AZO C3 C4 H4 119.875 1.50 -AZO C5 C4 H4 119.966 1.50 -AZO C4 C5 C6 120.660 1.50 -AZO C4 C5 H5 119.854 1.50 -AZO C6 C5 H5 119.485 1.50 -AZO C5 C6 C7 119.401 1.50 -AZO C5 C6 H6 120.295 1.50 -AZO C7 C6 H6 120.304 1.50 -AZO C2 C7 C6 119.666 1.50 -AZO C2 C7 O1 119.812 2.02 -AZO C6 C7 O1 120.521 3.00 -AZO C7 O1 C8 116.317 3.00 -AZO O1 C8 C9 118.972 3.00 -AZO O1 C8 N2 117.195 2.69 -AZO C9 C8 N2 123.833 1.50 -AZO C8 C9 C10 115.179 1.50 -AZO C8 C9 H9 122.410 1.50 -AZO C10 C9 H9 122.410 1.50 -AZO C9 C10 N3 123.833 1.50 -AZO C9 C10 O2 118.972 3.00 -AZO N3 C10 O2 117.195 2.69 -AZO C10 N3 C11 115.340 1.50 -AZO N3 C11 N2 126.476 1.50 -AZO N3 C11 H11 116.762 1.50 -AZO N2 C11 H11 116.762 1.50 -AZO C8 N2 C11 115.340 1.50 -AZO C10 O2 C12 116.317 3.00 -AZO O2 C12 C13 120.456 3.00 -AZO O2 C12 C17 119.448 2.59 -AZO C13 C12 C17 120.096 1.50 -AZO C12 C13 C14 119.283 1.50 -AZO C12 C13 H13 120.363 1.50 -AZO C14 C13 H13 120.354 1.50 -AZO C13 C14 C15 120.543 1.50 -AZO C13 C14 H14 119.544 1.50 -AZO C15 C14 H14 119.913 1.50 -AZO C14 C15 C16 120.042 1.50 -AZO C14 C15 H15 120.024 1.50 -AZO C16 C15 H15 119.934 1.50 -AZO C15 C16 C17 121.555 1.50 -AZO C15 C16 H16 119.539 1.50 -AZO C17 C16 H16 118.906 1.50 -AZO C12 C17 C16 118.481 1.50 -AZO C12 C17 C18 120.697 1.64 -AZO C16 C17 C18 120.822 1.50 -AZO C17 C18 C19 119.401 3.00 -AZO C17 C18 C21 121.560 2.46 -AZO C19 C18 C21 119.038 1.50 -AZO C18 C19 O3 124.890 1.50 -AZO C18 C19 O4 111.875 1.60 -AZO O3 C19 O4 123.235 1.50 -AZO C19 O4 C20 116.089 1.50 -AZO O4 C20 H201 109.367 1.50 -AZO O4 C20 H202 109.367 1.50 -AZO O4 C20 H203 109.367 1.50 -AZO H201 C20 H202 109.532 1.53 -AZO H201 C20 H203 109.532 1.53 -AZO H202 C20 H203 109.532 1.53 -AZO C18 C21 O5 116.296 1.96 -AZO C18 C21 H21 122.008 1.50 -AZO O5 C21 H21 121.696 2.07 -AZO C21 O5 C22 115.677 1.50 -AZO O5 C22 H221 109.513 1.50 -AZO O5 C22 H222 109.513 1.50 -AZO O5 C22 H223 109.513 1.50 -AZO H221 C22 H222 109.532 1.53 -AZO H221 C22 H223 109.532 1.53 -AZO H222 C22 H223 109.532 1.53 +AZO N1 C1 C2 180.000 3.00 +AZO C1 C2 C3 120.784 1.50 +AZO C1 C2 C7 119.636 1.50 +AZO C3 C2 C7 119.579 1.50 +AZO C2 C3 C4 120.384 1.50 +AZO C2 C3 H3 119.580 2.11 +AZO C4 C3 H3 120.036 1.50 +AZO C3 C4 C5 120.178 1.50 +AZO C3 C4 H4 119.856 1.50 +AZO C5 C4 H4 119.966 1.50 +AZO C4 C5 C6 120.635 1.50 +AZO C4 C5 H5 119.877 1.50 +AZO C6 C5 H5 119.487 1.50 +AZO C5 C6 C7 119.428 1.50 +AZO C5 C6 H6 120.370 1.50 +AZO C7 C6 H6 120.202 1.50 +AZO C2 C7 C6 119.795 1.50 +AZO C2 C7 O1 119.269 2.65 +AZO C6 C7 O1 120.936 3.00 +AZO C7 O1 C8 117.051 3.00 +AZO O1 C8 C9 119.710 3.00 +AZO O1 C8 N2 116.541 3.00 +AZO C9 C8 N2 123.750 1.50 +AZO C8 C9 C10 115.110 1.50 +AZO C8 C9 H9 122.445 1.50 +AZO C10 C9 H9 122.445 1.50 +AZO C9 C10 N3 123.750 1.50 +AZO C9 C10 O2 119.710 3.00 +AZO N3 C10 O2 116.541 3.00 +AZO C10 N3 C11 115.452 1.50 +AZO N3 C11 N2 126.487 1.50 +AZO N3 C11 H11 116.757 1.50 +AZO N2 C11 H11 116.757 1.50 +AZO C8 N2 C11 115.452 1.50 +AZO C10 O2 C12 117.051 3.00 +AZO O2 C12 C13 118.710 3.00 +AZO O2 C12 C17 119.854 3.00 +AZO C13 C12 C17 121.437 1.50 +AZO C12 C13 C14 119.061 1.50 +AZO C12 C13 H13 120.386 1.50 +AZO C14 C13 H13 120.553 1.50 +AZO C13 C14 C15 120.268 1.50 +AZO C13 C14 H14 119.671 1.50 +AZO C15 C14 H14 120.061 1.50 +AZO C14 C15 C16 119.811 1.50 +AZO C14 C15 H15 120.150 1.50 +AZO C16 C15 H15 120.039 1.50 +AZO C15 C16 C17 121.270 1.50 +AZO C15 C16 H16 119.670 1.50 +AZO C17 C16 H16 119.059 1.50 +AZO C12 C17 C16 118.152 1.50 +AZO C12 C17 C18 121.028 2.00 +AZO C16 C17 C18 120.820 1.96 +AZO C17 C18 C19 118.489 3.00 +AZO C17 C18 C21 121.799 3.00 +AZO C19 C18 C21 119.711 2.47 +AZO C18 C19 O3 124.727 1.50 +AZO C18 C19 O4 112.193 1.50 +AZO O3 C19 O4 123.080 1.59 +AZO C19 O4 C20 116.028 1.50 +AZO O4 C20 H201 109.391 1.50 +AZO O4 C20 H202 109.391 1.50 +AZO O4 C20 H203 109.391 1.50 +AZO H201 C20 H202 109.526 2.98 +AZO H201 C20 H203 109.526 2.98 +AZO H202 C20 H203 109.526 2.98 +AZO C18 C21 O5 122.188 1.50 +AZO C18 C21 H21 118.955 1.50 +AZO O5 C21 H21 118.858 1.50 +AZO C21 O5 C22 115.782 1.50 +AZO O5 C22 H221 109.430 1.50 +AZO O5 C22 H222 109.430 1.50 +AZO O5 C22 H223 109.430 1.50 +AZO H221 C22 H222 109.526 2.98 +AZO H221 C22 H223 109.526 2.98 +AZO H222 C22 H223 109.526 2.98 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -220,106 +274,132 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AZO const_sp2_sp2_7 O2 C10 C9 C8 180.000 5.0 2 -AZO const_10 O2 C10 N3 C11 180.000 10.0 2 -AZO sp2_sp2_5 C9 C10 O2 C12 180.000 5.0 2 -AZO const_11 N2 C11 N3 C10 0.000 10.0 2 -AZO const_13 N3 C11 N2 C8 0.000 10.0 2 -AZO sp2_sp2_7 C13 C12 O2 C10 180.000 5.0 2 -AZO const_17 O2 C12 C13 C14 180.000 10.0 2 -AZO const_64 O2 C12 C17 C18 0.000 10.0 2 -AZO const_19 C12 C13 C14 C15 0.000 10.0 2 -AZO const_23 C13 C14 C15 C16 0.000 10.0 2 -AZO const_27 C14 C15 C16 C17 0.000 10.0 2 -AZO other_tor_1 N1 C1 C2 C3 90.000 10.0 1 -AZO const_32 C15 C16 C17 C18 180.000 10.0 2 -AZO sp2_sp2_9 C12 C17 C18 C19 180.000 5.0 2 -AZO sp2_sp2_16 C21 C18 C19 O3 180.000 5.0 2 -AZO sp2_sp2_19 C19 C18 C21 O5 0.000 5.0 2 -AZO sp2_sp2_21 C18 C19 O4 C20 180.000 5.0 2 -AZO sp3_sp3_2 H201 C20 O4 C19 -60.000 10.0 3 -AZO sp2_sp2_23 C18 C21 O5 C22 180.000 5.0 2 -AZO sp3_sp3_6 H221 C22 O5 C21 -60.000 10.0 3 -AZO const_37 C1 C2 C3 C4 180.000 10.0 2 -AZO const_58 C1 C2 C7 O1 0.000 10.0 2 -AZO const_39 C2 C3 C4 C5 0.000 10.0 2 -AZO const_43 C3 C4 C5 C6 0.000 10.0 2 -AZO const_47 C4 C5 C6 C7 0.000 10.0 2 -AZO const_52 C5 C6 C7 O1 180.000 10.0 2 -AZO sp2_sp2_1 C2 C7 O1 C8 180.000 5.0 2 -AZO sp2_sp2_3 C9 C8 O1 C7 180.000 5.0 2 -AZO const_sp2_sp2_3 O1 C8 C9 C10 180.000 5.0 2 -AZO const_60 O1 C8 N2 C11 180.000 10.0 2 +AZO const_0 O2 C10 C9 C8 180.000 0.0 1 +AZO const_1 O2 C10 N3 C11 180.000 0.0 1 +AZO sp2_sp2_1 C9 C10 O2 C12 180.000 5.0 2 +AZO const_2 N2 C11 N3 C10 0.000 0.0 1 +AZO const_3 N3 C11 N2 C8 0.000 0.0 1 +AZO sp2_sp2_2 C13 C12 O2 C10 180.000 5.0 2 +AZO const_4 O2 C12 C13 C14 180.000 0.0 1 +AZO const_5 O2 C12 C17 C18 0.000 0.0 1 +AZO const_6 C12 C13 C14 C15 0.000 0.0 1 +AZO const_7 C13 C14 C15 C16 0.000 0.0 1 +AZO const_8 C14 C15 C16 C17 0.000 0.0 1 +AZO const_9 C15 C16 C17 C18 180.000 0.0 1 +AZO sp2_sp2_3 C12 C17 C18 C19 180.000 5.0 2 +AZO sp2_sp2_4 C21 C18 C19 O3 180.000 5.0 2 +AZO sp2_sp2_5 C19 C18 C21 O5 0.000 5.0 2 +AZO sp2_sp2_6 C18 C19 O4 C20 180.000 5.0 2 +AZO sp2_sp3_1 H201 C20 O4 C19 -60.000 20.0 3 +AZO sp2_sp2_7 C18 C21 O5 C22 180.000 5.0 2 +AZO sp2_sp3_2 H221 C22 O5 C21 -60.000 20.0 3 +AZO const_10 C1 C2 C3 C4 180.000 0.0 1 +AZO const_11 C1 C2 C7 O1 0.000 0.0 1 +AZO const_12 C2 C3 C4 C5 0.000 0.0 1 +AZO const_13 C3 C4 C5 C6 0.000 0.0 1 +AZO const_14 C4 C5 C6 C7 0.000 0.0 1 +AZO const_15 C5 C6 C7 O1 180.000 0.0 1 +AZO sp2_sp2_8 C2 C7 O1 C8 180.000 5.0 2 +AZO sp2_sp2_9 C9 C8 O1 C7 180.000 5.0 2 +AZO const_16 O1 C8 C9 C10 180.000 0.0 1 +AZO const_17 O1 C8 N2 C11 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -AZO plan-1 C10 0.020 -AZO plan-1 C11 0.020 -AZO plan-1 C8 0.020 -AZO plan-1 C9 0.020 -AZO plan-1 H11 0.020 -AZO plan-1 H9 0.020 -AZO plan-1 N2 0.020 -AZO plan-1 N3 0.020 -AZO plan-1 O1 0.020 -AZO plan-1 O2 0.020 -AZO plan-2 C12 0.020 -AZO plan-2 C13 0.020 -AZO plan-2 C14 0.020 -AZO plan-2 C15 0.020 -AZO plan-2 C16 0.020 -AZO plan-2 C17 0.020 -AZO plan-2 C18 0.020 -AZO plan-2 H13 0.020 -AZO plan-2 H14 0.020 -AZO plan-2 H15 0.020 -AZO plan-2 H16 0.020 -AZO plan-2 O2 0.020 -AZO plan-3 C1 0.020 -AZO plan-3 C2 0.020 -AZO plan-3 C3 0.020 -AZO plan-3 C4 0.020 -AZO plan-3 C5 0.020 -AZO plan-3 C6 0.020 -AZO plan-3 C7 0.020 -AZO plan-3 H3 0.020 -AZO plan-3 H4 0.020 -AZO plan-3 H5 0.020 -AZO plan-3 H6 0.020 -AZO plan-3 O1 0.020 -AZO plan-4 C17 0.020 -AZO plan-4 C18 0.020 -AZO plan-4 C19 0.020 -AZO plan-4 C21 0.020 -AZO plan-5 C18 0.020 -AZO plan-5 C19 0.020 -AZO plan-5 O3 0.020 -AZO plan-5 O4 0.020 -AZO plan-6 C18 0.020 -AZO plan-6 C21 0.020 -AZO plan-6 H21 0.020 -AZO plan-6 O5 0.020 +AZO plan-1 C10 0.020 +AZO plan-1 C11 0.020 +AZO plan-1 C8 0.020 +AZO plan-1 C9 0.020 +AZO plan-1 H11 0.020 +AZO plan-1 H9 0.020 +AZO plan-1 N2 0.020 +AZO plan-1 N3 0.020 +AZO plan-1 O1 0.020 +AZO plan-1 O2 0.020 +AZO plan-2 C12 0.020 +AZO plan-2 C13 0.020 +AZO plan-2 C14 0.020 +AZO plan-2 C15 0.020 +AZO plan-2 C16 0.020 +AZO plan-2 C17 0.020 +AZO plan-2 C18 0.020 +AZO plan-2 H13 0.020 +AZO plan-2 H14 0.020 +AZO plan-2 H15 0.020 +AZO plan-2 H16 0.020 +AZO plan-2 O2 0.020 +AZO plan-3 C1 0.020 +AZO plan-3 C2 0.020 +AZO plan-3 C3 0.020 +AZO plan-3 C4 0.020 +AZO plan-3 C5 0.020 +AZO plan-3 C6 0.020 +AZO plan-3 C7 0.020 +AZO plan-3 H3 0.020 +AZO plan-3 H4 0.020 +AZO plan-3 H5 0.020 +AZO plan-3 H6 0.020 +AZO plan-3 O1 0.020 +AZO plan-4 C17 0.020 +AZO plan-4 C18 0.020 +AZO plan-4 C19 0.020 +AZO plan-4 C21 0.020 +AZO plan-5 C18 0.020 +AZO plan-5 C19 0.020 +AZO plan-5 O3 0.020 +AZO plan-5 O4 0.020 +AZO plan-6 C18 0.020 +AZO plan-6 C21 0.020 +AZO plan-6 H21 0.020 +AZO plan-6 O5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +AZO ring-1 C8 YES +AZO ring-1 C9 YES +AZO ring-1 C10 YES +AZO ring-1 N3 YES +AZO ring-1 C11 YES +AZO ring-1 N2 YES +AZO ring-2 C12 YES +AZO ring-2 C13 YES +AZO ring-2 C14 YES +AZO ring-2 C15 YES +AZO ring-2 C16 YES +AZO ring-2 C17 YES +AZO ring-3 C2 YES +AZO ring-3 C3 YES +AZO ring-3 C4 YES +AZO ring-3 C5 YES +AZO ring-3 C6 YES +AZO ring-3 C7 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -AZO SMILES ACDLabs 10.04 O=C(OC)\C(=C\OC)c3ccccc3Oc2ncnc(Oc1c(C#N)cccc1)c2 -AZO SMILES_CANONICAL CACTVS 3.341 CO\C=C(C(=O)OC)/c1ccccc1Oc2cc(Oc3ccccc3C#N)ncn2 -AZO SMILES CACTVS 3.341 COC=C(C(=O)OC)c1ccccc1Oc2cc(Oc3ccccc3C#N)ncn2 -AZO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CO\C=C(/c1ccccc1Oc2cc(ncn2)Oc3ccccc3C#N)\C(=O)OC -AZO SMILES "OpenEye OEToolkits" 1.5.0 COC=C(c1ccccc1Oc2cc(ncn2)Oc3ccccc3C#N)C(=O)OC -AZO InChI InChI 1.03 InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ -AZO InChIKey InChI 1.03 WFDXOXNFNRHQEC-GHRIWEEISA-N +AZO SMILES ACDLabs 10.04 "O=C(OC)\C(=C\OC)c3ccccc3Oc2ncnc(Oc1c(C#N)cccc1)c2" +AZO SMILES_CANONICAL CACTVS 3.341 "CO\C=C(C(=O)OC)/c1ccccc1Oc2cc(Oc3ccccc3C#N)ncn2" +AZO SMILES CACTVS 3.341 "COC=C(C(=O)OC)c1ccccc1Oc2cc(Oc3ccccc3C#N)ncn2" +AZO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CO\C=C(/c1ccccc1Oc2cc(ncn2)Oc3ccccc3C#N)\C(=O)OC" +AZO SMILES "OpenEye OEToolkits" 1.5.0 "COC=C(c1ccccc1Oc2cc(ncn2)Oc3ccccc3C#N)C(=O)OC" +AZO InChI InChI 1.03 "InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+" +AZO InChIKey InChI 1.03 WFDXOXNFNRHQEC-GHRIWEEISA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -AZO acedrg 243 "dictionary generator" -AZO acedrg_database 11 "data source" -AZO rdkit 2017.03.2 "Chemoinformatics tool" -AZO refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AZO acedrg 326 "dictionary generator" +AZO acedrg_database 12 "data source" +AZO rdkit 2023.03.3 "Chemoinformatics tool" +AZO servalcat 0.4.120 'optimization tool' diff --git a/b/B14.cif b/b/B14.cif index 1d333659e..da63fe4c9 100644 --- a/b/B14.cif +++ b/b/B14.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,120 +7,171 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -B14 B14 "1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[PIPERIDINE-4,2'(1'H)-QUINAZOLINE]-4'-AMINE" NON-POLYMER 44 28 . -# +B14 B14 "1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[PIPERIDINE-4,2'(1'H)-QUINAZOLINE]-4'-AMINE" NON-POLYMER 44 28 . + data_comp_B14 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B14 C1 C CR6 0 128.485 112.835 93.857 -B14 C2 C CR16 0 128.003 112.231 94.997 -B14 C3 C CR16 0 127.109 112.912 95.835 -B14 C4 C CR6 0 126.707 114.200 95.518 -B14 C4A C CR66 0 127.202 114.837 94.342 -B14 C5 C CR6 0 126.838 116.186 93.919 -B14 N6 N NRD6 0 127.122 116.662 92.703 -B14 C7 C CT 0 127.810 115.817 91.707 -B14 N8 N NR6 0 128.577 114.749 92.368 -B14 C8A C CR66 0 128.098 114.136 93.510 -B14 F9 F F 0 125.846 114.837 96.340 -B14 F10 F F 0 129.344 112.130 93.086 -B14 C11 C CH2 0 126.752 115.189 90.786 -B14 C12 C CH2 0 126.088 116.204 89.873 -B14 N13 N NR6 0 127.099 116.920 89.085 -B14 C14 C CH2 0 128.004 117.666 89.970 -B14 C15 C CH2 0 128.751 116.713 90.885 -B14 C16 C C 0 127.143 116.895 87.739 -B14 O17 O O 0 126.247 116.405 87.055 -B14 N18 N NH2 0 126.207 117.001 94.758 -B14 C19 C CR6 0 128.358 117.423 87.028 -B14 C20 C CR16 0 128.335 118.628 86.335 -B14 N21 N NRD6 0 129.405 119.120 85.692 -B14 C22 C CR6 0 130.560 118.416 85.715 -B14 C23 C CR16 0 130.674 117.203 86.382 -B14 C24 C CR16 0 129.564 116.704 87.042 -B14 C25 C CSP 0 131.685 118.991 85.005 -B14 N26 N NSP 0 132.640 119.392 84.502 -B14 H2 H H 0 128.272 111.352 95.222 -B14 H3 H H 0 126.784 112.488 96.617 -B14 HN8 H H 0 129.348 114.508 92.030 -B14 H111 H H 0 127.178 114.496 90.242 -B14 H112 H H 0 126.069 114.756 91.338 -B14 H121 H H 0 125.578 116.851 90.417 -B14 H122 H H 0 125.451 115.739 89.280 -B14 H141 H H 0 127.477 118.298 90.516 -B14 H142 H H 0 128.652 118.192 89.446 -B14 H151 H H 0 129.339 116.146 90.346 -B14 H152 H H 0 129.314 117.228 91.498 -B14 H181 H H 0 125.472 117.395 94.504 -B14 H182 H H 0 126.534 117.134 95.555 -B14 H20 H H 0 127.541 119.121 86.314 -B14 H23 H H 0 131.490 116.725 86.386 -B14 H24 H H 0 129.615 115.884 87.501 +B14 C1 C1 C CR6 0 -4.382 0.676 -2.325 +B14 C2 C2 C CR16 0 -5.306 0.253 -3.226 +B14 C3 C3 C CR16 0 -5.071 -0.920 -3.932 +B14 C4 C4 C CR6 0 -3.926 -1.612 -3.701 +B14 C4A C4A C CR66 0 -2.956 -1.203 -2.772 +B14 C5 C5 C CR6 0 -1.696 -1.905 -2.480 +B14 N6 N6 N N20 0 -0.826 -1.456 -1.568 +B14 C7 C7 C CT 0 -1.052 -0.271 -0.726 +B14 N8 N8 N NH1 0 -2.273 0.453 -1.123 +B14 C8A C8A C CR66 0 -3.198 -0.018 -2.060 +B14 F9 F9 F F 0 -3.721 -2.758 -4.406 +B14 F10 F10 F F 0 -4.646 1.825 -1.651 +B14 C11 C11 C CH2 0 -1.235 -0.743 0.730 +B14 C12 C12 C CH2 0 0.074 -1.187 1.390 +B14 N13 N13 N NH0 0 1.097 -0.131 1.275 +B14 C14 C14 C CH2 0 1.419 0.196 -0.129 +B14 C15 C15 C CH2 0 0.166 0.666 -0.890 +B14 C16 C16 C C 0 1.496 0.578 2.357 +B14 O17 O17 O O 0 0.696 0.901 3.240 +B14 N18 N18 N NH2 0 -1.335 -3.019 -3.105 +B14 C19 C19 C CR6 0 2.957 0.914 2.580 +B14 C20 C20 C CR16 0 4.026 0.256 1.976 +B14 N21 N21 N N20 0 5.301 0.572 2.187 +B14 C22 C22 C CR6 0 5.564 1.599 3.008 +B14 C23 C23 C CR16 0 4.591 2.338 3.651 +B14 C24 C24 C CR16 0 3.274 1.993 3.428 +B14 C25 C25 C CSP 0 6.970 1.912 3.200 +B14 N26 N26 N NSP 0 8.076 2.159 3.351 +B14 H2 H2 H H 0 -6.091 0.754 -3.366 +B14 H3 H3 H H 0 -5.691 -1.239 -4.565 +B14 HN8 HN8 H H 0 -2.435 1.215 -0.750 +B14 H111 H111 H H 0 -1.867 -1.486 0.743 +B14 H112 H112 H H 0 -1.623 -0.015 1.252 +B14 H121 H121 H H 0 0.395 -2.008 0.958 +B14 H122 H122 H H 0 -0.091 -1.394 2.335 +B14 H141 H141 H H 0 1.797 -0.593 -0.574 +B14 H142 H142 H H 0 2.094 0.906 -0.155 +B14 H151 H151 H H 0 -0.078 1.557 -0.575 +B14 H152 H152 H H 0 0.381 0.739 -1.839 +B14 H181 H181 H H 0 -0.579 -3.410 -2.903 +B14 H182 H182 H H 0 -1.841 -3.373 -3.719 +B14 H20 H20 H H 0 3.847 -0.468 1.413 +B14 H23 H23 H H 0 4.811 3.050 4.220 +B14 H24 H24 H H 0 2.586 2.477 3.851 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B14 C1 C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(F){1|C<4>,2|C<3>,2|H<1>} +B14 C2 C[6a](C[6a]C[6,6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|N<3>} +B14 C3 C[6a](C[6a]C[6,6a]F)(C[6a]C[6a]H)(H){1|F<1>,2|C<3>} +B14 C4 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(F){1|C<3>,1|H<1>,1|N<2>,2|N<3>} +B14 C4A C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]F)(C[6]N[6]N){1|C<3>,1|C<4>,1|F<1>,2|H<1>} +B14 C5 C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6])(NHH){1|F<1>,1|N<3>,2|C<3>,2|C<4>} +B14 N6 N[6](C[6,6]C[6]2N[6])(C[6]C[6,6a]N){2|C<3>,2|C<4>,5|H<1>} +B14 C7 C[6,6](N[6]C[6,6a]H)(C[6]C[6]HH)2(N[6]C[6]){2|C<3>,2|N<3>,4|H<1>} +B14 N8 N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2N[6])(H){1|F<1>,2|C<4>,3|C<3>,4|H<1>} +B14 C8A C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]F)(N[6]C[6,6]H){1|C<3>,1|F<1>,1|H<1>,1|N<2>,1|N<3>,2|C<4>} +B14 F9 F(C[6a]C[6,6a]C[6a]) +B14 F10 F(C[6a]C[6,6a]C[6a]) +B14 C11 C[6](C[6,6]C[6]N[6]2)(C[6]N[6]HH)(H)2{1|C<4>,3|C<3>,3|H<1>} +B14 C12 C[6](C[6]C[6,6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<2>,1|N<3>,2|H<1>} +B14 N13 N[6](C[6]C[6]HH)2(CC[6a]O){1|C<4>,4|H<1>} +B14 C14 C[6](C[6]C[6,6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<2>,1|N<3>,2|H<1>} +B14 C15 C[6](C[6,6]C[6]N[6]2)(C[6]N[6]HH)(H)2{1|C<4>,3|C<3>,3|H<1>} +B14 C16 C(C[6a]C[6a]2)(N[6]C[6]2)(O) +B14 O17 O(CC[6a]N[6]) +B14 N18 N(C[6]C[6,6a]N[6])(H)2 +B14 C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN[6]O){1|C<3>,1|H<1>} +B14 C20 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<2>,1|C<3>,1|H<1>} +B14 N21 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|H<1>,2|C<3>} +B14 C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CN){1|C<3>,2|H<1>} +B14 C23 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){2|C<3>} +B14 C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<2>} +B14 C25 C(C[6a]C[6a]N[6a])(N) +B14 N26 N(CC[6a]) +B14 H2 H(C[6a]C[6a]2) +B14 H3 H(C[6a]C[6a]2) +B14 HN8 H(N[6]C[6,6a]C[6,6]) +B14 H111 H(C[6]C[6,6]C[6]H) +B14 H112 H(C[6]C[6,6]C[6]H) +B14 H121 H(C[6]C[6]N[6]H) +B14 H122 H(C[6]C[6]N[6]H) +B14 H141 H(C[6]C[6]N[6]H) +B14 H142 H(C[6]C[6]N[6]H) +B14 H151 H(C[6]C[6,6]C[6]H) +B14 H152 H(C[6]C[6,6]C[6]H) +B14 H181 H(NC[6]H) +B14 H182 H(NC[6]H) +B14 H20 H(C[6a]C[6a]N[6a]) +B14 H23 H(C[6a]C[6a]2) +B14 H24 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B14 C1 C2 DOUBLE y 1.368 0.0123 1.368 0.0123 -B14 C1 C8A SINGLE y 1.397 0.0100 1.397 0.0100 -B14 C1 F10 SINGLE n 1.353 0.0100 1.353 0.0100 -B14 C2 C3 SINGLE y 1.389 0.0146 1.389 0.0146 -B14 C3 C4 DOUBLE y 1.380 0.0128 1.380 0.0128 -B14 C4 C4A SINGLE y 1.421 0.0167 1.421 0.0167 -B14 C4 F9 SINGLE n 1.350 0.0100 1.350 0.0100 -B14 C4A C5 SINGLE n 1.445 0.0193 1.445 0.0193 -B14 C4A C8A DOUBLE y 1.406 0.0100 1.406 0.0100 -B14 C5 N6 DOUBLE n 1.319 0.0200 1.319 0.0200 -B14 C5 N18 SINGLE n 1.328 0.0120 1.328 0.0120 -B14 N6 C7 SINGLE n 1.466 0.0158 1.466 0.0158 -B14 C7 N8 SINGLE n 1.462 0.0166 1.462 0.0166 -B14 C7 C11 SINGLE n 1.533 0.0100 1.533 0.0100 -B14 C7 C15 SINGLE n 1.533 0.0100 1.533 0.0100 -B14 N8 C8A SINGLE n 1.377 0.0130 1.377 0.0130 -B14 C11 C12 SINGLE n 1.515 0.0107 1.515 0.0107 -B14 C12 N13 SINGLE n 1.463 0.0100 1.463 0.0100 -B14 N13 C14 SINGLE n 1.463 0.0100 1.463 0.0100 -B14 N13 C16 SINGLE n 1.337 0.0104 1.337 0.0104 -B14 C14 C15 SINGLE n 1.515 0.0107 1.515 0.0107 -B14 C16 O17 DOUBLE n 1.228 0.0115 1.228 0.0115 -B14 C16 C19 SINGLE n 1.501 0.0100 1.501 0.0100 -B14 C19 C20 DOUBLE y 1.387 0.0100 1.387 0.0100 -B14 C19 C24 SINGLE y 1.400 0.0131 1.400 0.0131 -B14 C20 N21 SINGLE y 1.335 0.0115 1.335 0.0115 -B14 N21 C22 DOUBLE y 1.339 0.0168 1.339 0.0168 -B14 C22 C23 SINGLE y 1.386 0.0100 1.386 0.0100 -B14 C22 C25 SINGLE n 1.449 0.0100 1.449 0.0100 -B14 C23 C24 DOUBLE y 1.382 0.0100 1.382 0.0100 -B14 C25 N26 TRIPLE n 1.149 0.0200 1.149 0.0200 -B14 C2 H2 SINGLE n 1.082 0.0130 0.947 0.0112 -B14 C3 H3 SINGLE n 1.082 0.0130 0.947 0.0112 -B14 N8 HN8 SINGLE n 1.016 0.0100 0.875 0.0200 -B14 C11 H111 SINGLE n 1.089 0.0100 0.979 0.0148 -B14 C11 H112 SINGLE n 1.089 0.0100 0.979 0.0148 -B14 C12 H121 SINGLE n 1.089 0.0100 0.987 0.0100 -B14 C12 H122 SINGLE n 1.089 0.0100 0.987 0.0100 -B14 C14 H141 SINGLE n 1.089 0.0100 0.987 0.0100 -B14 C14 H142 SINGLE n 1.089 0.0100 0.987 0.0100 -B14 C15 H151 SINGLE n 1.089 0.0100 0.979 0.0148 -B14 C15 H152 SINGLE n 1.089 0.0100 0.979 0.0148 -B14 N18 H181 SINGLE n 1.016 0.0100 0.872 0.0200 -B14 N18 H182 SINGLE n 1.016 0.0100 0.872 0.0200 -B14 C20 H20 SINGLE n 1.082 0.0130 0.935 0.0100 -B14 C23 H23 SINGLE n 1.082 0.0130 0.946 0.0200 -B14 C24 H24 SINGLE n 1.082 0.0130 0.941 0.0168 +B14 C1 C2 DOUBLE y 1.361 0.0178 1.361 0.0178 +B14 C1 C8A SINGLE y 1.397 0.0100 1.397 0.0100 +B14 C1 F10 SINGLE n 1.358 0.0100 1.358 0.0100 +B14 C2 C3 SINGLE y 1.390 0.0100 1.390 0.0100 +B14 C3 C4 DOUBLE y 1.358 0.0100 1.358 0.0100 +B14 C4 C4A SINGLE y 1.399 0.0147 1.399 0.0147 +B14 C4 F9 SINGLE n 1.361 0.0100 1.361 0.0100 +B14 C4A C5 SINGLE n 1.452 0.0200 1.452 0.0200 +B14 C4A C8A DOUBLE y 1.402 0.0100 1.402 0.0100 +B14 C5 N6 DOUBLE n 1.324 0.0200 1.324 0.0200 +B14 C5 N18 SINGLE n 1.323 0.0110 1.323 0.0110 +B14 N6 C7 SINGLE n 1.465 0.0136 1.465 0.0136 +B14 C7 N8 SINGLE n 1.459 0.0173 1.459 0.0173 +B14 C7 C11 SINGLE n 1.534 0.0114 1.534 0.0114 +B14 C7 C15 SINGLE n 1.534 0.0114 1.534 0.0114 +B14 N8 C8A SINGLE n 1.392 0.0143 1.392 0.0143 +B14 C11 C12 SINGLE n 1.514 0.0200 1.514 0.0200 +B14 C12 N13 SINGLE n 1.464 0.0100 1.464 0.0100 +B14 N13 C14 SINGLE n 1.464 0.0100 1.464 0.0100 +B14 N13 C16 SINGLE n 1.341 0.0102 1.341 0.0102 +B14 C14 C15 SINGLE n 1.514 0.0200 1.514 0.0200 +B14 C16 O17 DOUBLE n 1.231 0.0100 1.231 0.0100 +B14 C16 C19 SINGLE n 1.503 0.0100 1.503 0.0100 +B14 C19 C20 DOUBLE y 1.387 0.0100 1.387 0.0100 +B14 C19 C24 SINGLE y 1.398 0.0154 1.398 0.0154 +B14 C20 N21 SINGLE y 1.328 0.0100 1.328 0.0100 +B14 N21 C22 DOUBLE y 1.342 0.0100 1.342 0.0100 +B14 C22 C23 SINGLE y 1.384 0.0100 1.384 0.0100 +B14 C22 C25 SINGLE n 1.453 0.0100 1.453 0.0100 +B14 C23 C24 DOUBLE y 1.381 0.0100 1.381 0.0100 +B14 C25 N26 TRIPLE n 1.143 0.0100 1.143 0.0100 +B14 C2 H2 SINGLE n 1.085 0.0150 0.942 0.0109 +B14 C3 H3 SINGLE n 1.085 0.0150 0.942 0.0109 +B14 N8 HN8 SINGLE n 1.013 0.0120 0.860 0.0164 +B14 C11 H111 SINGLE n 1.092 0.0100 0.976 0.0196 +B14 C11 H112 SINGLE n 1.092 0.0100 0.976 0.0196 +B14 C12 H121 SINGLE n 1.092 0.0100 0.981 0.0102 +B14 C12 H122 SINGLE n 1.092 0.0100 0.981 0.0102 +B14 C14 H141 SINGLE n 1.092 0.0100 0.981 0.0102 +B14 C14 H142 SINGLE n 1.092 0.0100 0.981 0.0102 +B14 C15 H151 SINGLE n 1.092 0.0100 0.976 0.0196 +B14 C15 H152 SINGLE n 1.092 0.0100 0.976 0.0196 +B14 N18 H181 SINGLE n 1.013 0.0120 0.872 0.0200 +B14 N18 H182 SINGLE n 1.013 0.0120 0.872 0.0200 +B14 C20 H20 SINGLE n 1.085 0.0150 0.935 0.0108 +B14 C23 H23 SINGLE n 1.085 0.0150 0.938 0.0100 +B14 C24 H24 SINGLE n 1.085 0.0150 0.942 0.0169 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -129,87 +179,88 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B14 C2 C1 C8A 120.716 1.50 -B14 C2 C1 F10 118.089 1.50 -B14 C8A C1 F10 121.194 2.46 -B14 C1 C2 C3 119.306 1.50 -B14 C1 C2 H2 120.858 1.50 -B14 C3 C2 H2 119.836 1.50 -B14 C2 C3 C4 119.306 1.50 -B14 C2 C3 H3 120.024 1.50 -B14 C4 C3 H3 120.670 1.50 -B14 C3 C4 C4A 120.716 1.50 -B14 C3 C4 F9 118.840 1.50 -B14 C4A C4 F9 120.444 2.04 -B14 C4 C4A C5 123.465 1.50 -B14 C4 C4A C8A 119.977 1.50 -B14 C5 C4A C8A 116.557 1.50 -B14 C4A C5 N6 122.305 2.19 -B14 C4A C5 N18 119.966 1.68 -B14 N6 C5 N18 117.729 1.93 -B14 C5 N6 C7 118.313 2.12 -B14 N6 C7 N8 110.430 3.00 -B14 N6 C7 C11 109.623 2.83 -B14 N6 C7 C15 109.623 2.83 -B14 N8 C7 C11 111.005 2.13 -B14 N8 C7 C15 111.005 2.13 -B14 C11 C7 C15 109.649 2.11 -B14 C7 N8 C8A 120.732 3.00 -B14 C7 N8 HN8 119.066 2.25 -B14 C8A N8 HN8 120.202 1.50 -B14 C1 C8A C4A 119.977 1.50 -B14 C1 C8A N8 120.785 1.50 -B14 C4A C8A N8 119.238 1.50 -B14 C7 C11 C12 112.103 1.50 -B14 C7 C11 H111 109.068 1.50 -B14 C7 C11 H112 109.068 1.50 -B14 C12 C11 H111 109.411 1.50 -B14 C12 C11 H112 109.411 1.50 -B14 H111 C11 H112 107.853 1.50 -B14 C11 C12 N13 110.354 1.50 -B14 C11 C12 H121 109.535 1.50 -B14 C11 C12 H122 109.535 1.50 -B14 N13 C12 H121 109.531 1.50 -B14 N13 C12 H122 109.531 1.50 -B14 H121 C12 H122 108.082 1.50 -B14 C12 N13 C14 113.204 1.50 -B14 C12 N13 C16 123.398 2.77 -B14 C14 N13 C16 123.398 2.77 -B14 N13 C14 C15 110.354 1.50 -B14 N13 C14 H141 109.531 1.50 -B14 N13 C14 H142 109.531 1.50 -B14 C15 C14 H141 109.535 1.50 -B14 C15 C14 H142 109.535 1.50 -B14 H141 C14 H142 108.082 1.50 -B14 C7 C15 C14 112.103 1.50 -B14 C7 C15 H151 109.068 1.50 -B14 C7 C15 H152 109.068 1.50 -B14 C14 C15 H151 109.411 1.50 -B14 C14 C15 H152 109.411 1.50 -B14 H151 C15 H152 107.853 1.50 -B14 N13 C16 O17 122.403 1.50 -B14 N13 C16 C19 118.176 1.50 -B14 O17 C16 C19 119.421 1.50 -B14 C5 N18 H181 119.596 1.50 -B14 C5 N18 H182 119.596 1.50 -B14 H181 N18 H182 120.807 3.00 -B14 C16 C19 C20 121.331 2.71 -B14 C16 C19 C24 120.611 1.95 -B14 C20 C19 C24 118.058 1.50 -B14 C19 C20 N21 122.714 1.50 -B14 C19 C20 H20 118.883 1.50 -B14 N21 C20 H20 118.403 1.50 -B14 C20 N21 C22 117.877 1.50 -B14 N21 C22 C23 122.065 1.50 -B14 N21 C22 C25 116.667 1.50 -B14 C23 C22 C25 121.268 1.50 -B14 C22 C23 C24 118.902 1.50 -B14 C22 C23 H23 120.733 1.50 -B14 C24 C23 H23 120.365 1.50 -B14 C19 C24 C23 120.384 1.50 -B14 C19 C24 H24 119.644 1.50 -B14 C23 C24 H24 119.972 1.50 -B14 C22 C25 N26 177.968 1.50 +B14 C2 C1 C8A 123.107 1.50 +B14 C2 C1 F10 117.436 1.50 +B14 C8A C1 F10 119.457 3.00 +B14 C1 C2 C3 119.173 1.50 +B14 C1 C2 H2 119.907 1.50 +B14 C3 C2 H2 120.921 1.50 +B14 C2 C3 C4 119.173 1.50 +B14 C2 C3 H3 121.051 1.50 +B14 C4 C3 H3 119.777 1.50 +B14 C3 C4 C4A 122.784 1.50 +B14 C3 C4 F9 118.273 1.91 +B14 C4A C4 F9 118.943 2.56 +B14 C4 C4A C5 124.268 3.00 +B14 C4 C4A C8A 118.056 1.50 +B14 C5 C4A C8A 117.676 1.50 +B14 C4A C5 N6 121.916 3.00 +B14 C4A C5 N18 120.052 3.00 +B14 N6 C5 N18 118.032 3.00 +B14 C5 N6 C7 118.954 3.00 +B14 N6 C7 N8 111.309 3.00 +B14 N6 C7 C11 109.409 3.00 +B14 N6 C7 C15 109.409 3.00 +B14 N8 C7 C11 110.981 3.00 +B14 N8 C7 C15 110.981 3.00 +B14 C11 C7 C15 109.599 3.00 +B14 C7 N8 C8A 120.562 3.00 +B14 C7 N8 HN8 119.233 3.00 +B14 C8A N8 HN8 120.205 3.00 +B14 C1 C8A C4A 117.707 2.31 +B14 C1 C8A N8 121.823 2.04 +B14 C4A C8A N8 120.470 1.50 +B14 C7 C11 C12 112.357 1.50 +B14 C7 C11 H111 109.019 1.50 +B14 C7 C11 H112 109.019 1.50 +B14 C12 C11 H111 109.234 1.50 +B14 C12 C11 H112 109.234 1.50 +B14 H111 C11 H112 107.838 1.50 +B14 C11 C12 N13 110.257 1.50 +B14 C11 C12 H121 109.663 1.50 +B14 C11 C12 H122 109.663 1.50 +B14 N13 C12 H121 109.540 1.50 +B14 N13 C12 H122 109.540 1.50 +B14 H121 C12 H122 108.084 1.50 +B14 C12 N13 C14 113.258 1.60 +B14 C12 N13 C16 123.371 3.00 +B14 C14 N13 C16 123.371 3.00 +B14 N13 C14 C15 110.257 1.50 +B14 N13 C14 H141 109.540 1.50 +B14 N13 C14 H142 109.540 1.50 +B14 C15 C14 H141 109.663 1.50 +B14 C15 C14 H142 109.663 1.50 +B14 H141 C14 H142 108.084 1.50 +B14 C7 C15 C14 112.357 1.50 +B14 C7 C15 H151 109.019 1.50 +B14 C7 C15 H152 109.019 1.50 +B14 C14 C15 H151 109.234 1.50 +B14 C14 C15 H152 109.234 1.50 +B14 H151 C15 H152 107.838 1.50 +B14 N13 C16 O17 122.430 1.50 +B14 N13 C16 C19 118.066 1.50 +B14 O17 C16 C19 119.505 1.94 +B14 C5 N18 H181 119.678 3.00 +B14 C5 N18 H182 119.678 3.00 +B14 H181 N18 H182 120.644 3.00 +B14 C16 C19 C20 121.369 3.00 +B14 C16 C19 C24 120.775 3.00 +B14 C20 C19 C24 117.856 1.50 +B14 C19 C20 N21 122.556 1.50 +B14 C19 C20 H20 118.968 1.50 +B14 N21 C20 H20 118.476 1.50 +B14 C20 N21 C22 116.627 2.25 +B14 N21 C22 C23 124.422 1.50 +B14 N21 C22 C25 115.543 1.50 +B14 C23 C22 C25 120.035 1.50 +B14 C22 C23 C24 118.350 1.50 +B14 C22 C23 H23 121.193 1.50 +B14 C24 C23 H23 120.457 1.50 +B14 C19 C24 C23 120.188 1.50 +B14 C19 C24 H24 119.652 1.50 +B14 C23 C24 H24 120.160 1.50 +B14 C22 C25 N26 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -220,33 +271,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B14 const_19 F10 C1 C2 C3 180.000 10.0 2 -B14 const_39 F10 C1 C8A C4A 180.000 10.0 2 -B14 sp3_sp3_10 C7 C11 C12 N13 -60.000 10.0 3 -B14 sp2_sp3_4 C16 N13 C12 C11 180.000 10.0 6 -B14 sp2_sp3_10 C16 N13 C14 C15 180.000 10.0 6 -B14 sp2_sp2_17 O17 C16 N13 C12 0.000 5.0 2 -B14 sp3_sp3_19 N13 C14 C15 C7 60.000 10.0 3 -B14 sp2_sp2_21 O17 C16 C19 C20 0.000 5.0 2 -B14 const_21 C1 C2 C3 C4 0.000 10.0 2 -B14 const_sp2_sp2_3 C16 C19 C20 N21 180.000 5.0 2 -B14 const_43 C16 C19 C24 C23 180.000 10.0 2 -B14 const_sp2_sp2_5 C19 C20 N21 C22 0.000 5.0 2 -B14 const_sp2_sp2_8 C25 C22 N21 C20 180.000 5.0 2 -B14 const_11 C25 C22 C23 C24 180.000 10.0 2 -B14 other_tor_1 N26 C25 C22 N21 90.000 10.0 1 -B14 const_13 C22 C23 C24 C19 0.000 10.0 2 -B14 const_26 C2 C3 C4 F9 180.000 10.0 2 -B14 const_32 F9 C4 C4A C5 0.000 10.0 2 -B14 sp2_sp2_4 C4 C4A C5 N18 0.000 5.0 2 -B14 const_33 C4 C4A C8A C1 0.000 10.0 2 -B14 sp2_sp2_11 C4A C5 N18 H181 180.000 5.0 2 -B14 sp2_sp2_6 N18 C5 N6 C7 180.000 5.0 2 -B14 sp2_sp3_13 C5 N6 C7 N8 0.000 10.0 6 -B14 sp3_sp3_3 C12 C11 C7 N6 -60.000 10.0 3 -B14 sp3_sp3_29 C14 C15 C7 N6 -60.000 10.0 3 -B14 sp2_sp3_16 C8A N8 C7 N6 0.000 10.0 6 -B14 sp2_sp2_9 C1 C8A N8 C7 180.000 5.0 2 +B14 const_0 F10 C1 C2 C3 180.000 0.0 1 +B14 const_1 F10 C1 C8A C4A 180.000 0.0 1 +B14 sp3_sp3_1 C7 C11 C12 N13 -60.000 10.0 3 +B14 sp2_sp3_1 C16 N13 C12 C11 180.000 20.0 6 +B14 sp2_sp3_2 C16 N13 C14 C15 180.000 20.0 6 +B14 sp2_sp2_1 O17 C16 N13 C12 0.000 5.0 2 +B14 sp3_sp3_2 N13 C14 C15 C7 60.000 10.0 3 +B14 sp2_sp2_2 O17 C16 C19 C20 0.000 5.0 2 +B14 const_2 C1 C2 C3 C4 0.000 0.0 1 +B14 const_3 C16 C19 C20 N21 180.000 0.0 1 +B14 const_4 C16 C19 C24 C23 180.000 0.0 1 +B14 const_5 C19 C20 N21 C22 0.000 0.0 1 +B14 const_6 C25 C22 N21 C20 180.000 0.0 1 +B14 const_7 C25 C22 C23 C24 180.000 0.0 1 +B14 const_8 C22 C23 C24 C19 0.000 0.0 1 +B14 const_9 C2 C3 C4 F9 180.000 0.0 1 +B14 const_10 F9 C4 C4A C5 0.000 0.0 1 +B14 sp2_sp2_3 C4 C4A C5 N18 0.000 5.0 1 +B14 const_11 C4 C4A C8A C1 0.000 0.0 1 +B14 sp2_sp2_4 C4A C5 N18 H181 180.000 5.0 2 +B14 sp2_sp2_5 N18 C5 N6 C7 180.000 5.0 1 +B14 sp2_sp3_3 C5 N6 C7 N8 0.000 20.0 6 +B14 sp3_sp3_3 C12 C11 C7 N6 -60.000 10.0 3 +B14 sp3_sp3_4 C14 C15 C7 N6 -60.000 10.0 3 +B14 sp2_sp3_4 C8A N8 C7 N6 0.000 20.0 6 +B14 sp2_sp2_6 C1 C8A N8 C7 180.000 5.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -255,74 +306,107 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -B14 chir_1 C7 N6 N8 C11 both +B14 chir_1 C7 N6 N8 C11 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -B14 plan-1 C1 0.020 -B14 plan-1 C2 0.020 -B14 plan-1 C3 0.020 -B14 plan-1 C4 0.020 -B14 plan-1 C4A 0.020 -B14 plan-1 C5 0.020 -B14 plan-1 C8A 0.020 -B14 plan-1 F10 0.020 -B14 plan-1 F9 0.020 -B14 plan-1 H2 0.020 -B14 plan-1 H3 0.020 -B14 plan-1 N8 0.020 -B14 plan-2 C16 0.020 -B14 plan-2 C19 0.020 -B14 plan-2 C20 0.020 -B14 plan-2 C22 0.020 -B14 plan-2 C23 0.020 -B14 plan-2 C24 0.020 -B14 plan-2 C25 0.020 -B14 plan-2 H20 0.020 -B14 plan-2 H23 0.020 -B14 plan-2 H24 0.020 -B14 plan-2 N21 0.020 -B14 plan-3 C4A 0.020 -B14 plan-3 C5 0.020 -B14 plan-3 N18 0.020 -B14 plan-3 N6 0.020 -B14 plan-4 C7 0.020 -B14 plan-4 C8A 0.020 -B14 plan-4 HN8 0.020 -B14 plan-4 N8 0.020 -B14 plan-5 C12 0.020 -B14 plan-5 C14 0.020 -B14 plan-5 C16 0.020 -B14 plan-5 N13 0.020 -B14 plan-6 C16 0.020 -B14 plan-6 C19 0.020 -B14 plan-6 N13 0.020 -B14 plan-6 O17 0.020 -B14 plan-7 C5 0.020 -B14 plan-7 H181 0.020 -B14 plan-7 H182 0.020 -B14 plan-7 N18 0.020 +B14 plan-1 C1 0.020 +B14 plan-1 C2 0.020 +B14 plan-1 C3 0.020 +B14 plan-1 C4 0.020 +B14 plan-1 C4A 0.020 +B14 plan-1 C5 0.020 +B14 plan-1 C8A 0.020 +B14 plan-1 F10 0.020 +B14 plan-1 F9 0.020 +B14 plan-1 H2 0.020 +B14 plan-1 H3 0.020 +B14 plan-1 N8 0.020 +B14 plan-2 C16 0.020 +B14 plan-2 C19 0.020 +B14 plan-2 C20 0.020 +B14 plan-2 C22 0.020 +B14 plan-2 C23 0.020 +B14 plan-2 C24 0.020 +B14 plan-2 C25 0.020 +B14 plan-2 H20 0.020 +B14 plan-2 H23 0.020 +B14 plan-2 H24 0.020 +B14 plan-2 N21 0.020 +B14 plan-3 C4A 0.020 +B14 plan-3 C5 0.020 +B14 plan-3 N18 0.020 +B14 plan-3 N6 0.020 +B14 plan-4 C7 0.020 +B14 plan-4 C8A 0.020 +B14 plan-4 HN8 0.020 +B14 plan-4 N8 0.020 +B14 plan-5 C12 0.020 +B14 plan-5 C14 0.020 +B14 plan-5 C16 0.020 +B14 plan-5 N13 0.020 +B14 plan-6 C16 0.020 +B14 plan-6 C19 0.020 +B14 plan-6 N13 0.020 +B14 plan-6 O17 0.020 +B14 plan-7 C5 0.020 +B14 plan-7 H181 0.020 +B14 plan-7 H182 0.020 +B14 plan-7 N18 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B14 ring-1 C1 YES +B14 ring-1 C2 YES +B14 ring-1 C3 YES +B14 ring-1 C4 YES +B14 ring-1 C4A YES +B14 ring-1 C8A YES +B14 ring-2 C7 NO +B14 ring-2 C11 NO +B14 ring-2 C12 NO +B14 ring-2 N13 NO +B14 ring-2 C14 NO +B14 ring-2 C15 NO +B14 ring-3 C19 YES +B14 ring-3 C20 YES +B14 ring-3 N21 YES +B14 ring-3 C22 YES +B14 ring-3 C23 YES +B14 ring-3 C24 YES +B14 ring-4 C4A NO +B14 ring-4 C5 NO +B14 ring-4 N6 NO +B14 ring-4 C7 NO +B14 ring-4 N8 NO +B14 ring-4 C8A NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -B14 SMILES ACDLabs 10.04 N#Cc1ncc(cc1)C(=O)N4CCC3(N=C(c2c(c(F)ccc2F)N3)N)CC4 -B14 SMILES_CANONICAL CACTVS 3.341 NC1=NC2(CCN(CC2)C(=O)c3ccc(nc3)C#N)Nc4c(F)ccc(F)c14 -B14 SMILES CACTVS 3.341 NC1=NC2(CCN(CC2)C(=O)c3ccc(nc3)C#N)Nc4c(F)ccc(F)c14 -B14 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ncc1C(=O)N2CCC3(CC2)Nc4c(ccc(c4C(=N3)N)F)F)C#N -B14 SMILES "OpenEye OEToolkits" 1.5.0 c1cc(ncc1C(=O)N2CCC3(CC2)Nc4c(ccc(c4C(=N3)N)F)F)C#N -B14 InChI InChI 1.03 InChI=1S/C19H16F2N6O/c20-13-3-4-14(21)16-15(13)17(23)26-19(25-16)5-7-27(8-6-19)18(28)11-1-2-12(9-22)24-10-11/h1-4,10,25H,5-8H2,(H2,23,26) -B14 InChIKey InChI 1.03 GIZYIOOBBUHOBS-UHFFFAOYSA-N +B14 SMILES ACDLabs 10.04 "N#Cc1ncc(cc1)C(=O)N4CCC3(N=C(c2c(c(F)ccc2F)N3)N)CC4" +B14 SMILES_CANONICAL CACTVS 3.341 "NC1=NC2(CCN(CC2)C(=O)c3ccc(nc3)C#N)Nc4c(F)ccc(F)c14" +B14 SMILES CACTVS 3.341 "NC1=NC2(CCN(CC2)C(=O)c3ccc(nc3)C#N)Nc4c(F)ccc(F)c14" +B14 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ncc1C(=O)N2CCC3(CC2)Nc4c(ccc(c4C(=N3)N)F)F)C#N" +B14 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ncc1C(=O)N2CCC3(CC2)Nc4c(ccc(c4C(=N3)N)F)F)C#N" +B14 InChI InChI 1.03 "InChI=1S/C19H16F2N6O/c20-13-3-4-14(21)16-15(13)17(23)26-19(25-16)5-7-27(8-6-19)18(28)11-1-2-12(9-22)24-10-11/h1-4,10,25H,5-8H2,(H2,23,26)" +B14 InChIKey InChI 1.03 GIZYIOOBBUHOBS-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -B14 acedrg 243 "dictionary generator" -B14 acedrg_database 11 "data source" -B14 rdkit 2017.03.2 "Chemoinformatics tool" -B14 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B14 acedrg 326 "dictionary generator" +B14 acedrg_database 12 "data source" +B14 rdkit 2023.03.3 "Chemoinformatics tool" +B14 servalcat 0.4.120 'optimization tool' diff --git a/b/B1X.cif b/b/B1X.cif index 578da4666..fb73807a8 100644 --- a/b/B1X.cif +++ b/b/B1X.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,132 +7,189 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -B1X B1X "5'-O-[(3-cyanobenzene-1-carbonyl)sulfamoyl]adenosine" NON-POLYMER 50 33 . -# +B1X B1X "5'-O-[(3-cyanobenzene-1-carbonyl)sulfamoyl]adenosine" NON-POLYMER 50 33 . + data_comp_B1X -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B1X C1 C CR56 0 14.333 5.222 18.851 -B1X C2 C CR56 0 14.834 5.102 17.565 -B1X C3 C CR6 0 14.863 6.268 16.769 -B1X C4 C CR15 0 14.954 3.161 18.433 -B1X N1 N NRD6 0 14.400 7.419 17.320 -B1X N2 N NRD6 0 13.869 6.351 19.421 -B1X N3 N NSP 0 20.293 6.195 15.824 -B1X C5 C CSP 0 19.714 5.908 16.809 -B1X C6 C CR6 0 18.911 5.844 18.006 -B1X C7 C CR16 0 18.986 4.722 18.823 -B1X C8 C CR16 0 18.072 6.900 18.337 -B1X C9 C CR16 0 17.308 6.826 19.486 -B1X C10 C CR16 0 17.376 5.709 20.303 -B1X C11 C CR6 0 18.210 4.643 19.976 -B1X C12 C C 0 18.264 3.457 20.880 -B1X O1 O O 0 18.338 3.594 22.081 -B1X N4 N NH1 0 18.217 2.245 20.306 -B1X S1 S S3 0 18.271 0.814 21.093 -B1X O2 O O 0 19.273 0.886 22.094 -B1X O3 O O 0 18.334 -0.208 20.111 -B1X O4 O O2 0 16.884 0.707 21.835 -B1X C13 C CH2 0 15.668 0.459 21.050 -B1X C14 C CH1 0 14.582 1.409 21.500 -B1X O5 O O2 0 15.036 2.774 21.312 -B1X C15 C CH1 0 13.272 1.310 20.708 -B1X O6 O OH1 0 12.393 0.356 21.291 -B1X C16 C CH1 0 12.729 2.739 20.796 -B1X O7 O OH1 0 12.009 2.985 21.985 -B1X C17 C CH1 0 14.012 3.567 20.752 -B1X N5 N NR5 0 14.414 3.966 19.406 -B1X N6 N NRD5 0 15.222 3.793 17.319 -B1X C18 C CR16 0 13.943 7.385 18.582 -B1X N7 N NH2 0 15.317 6.295 15.519 -B1X H1 H H 0 15.118 2.243 18.556 -B1X H7 H H 0 19.558 4.003 18.590 -B1X H8 H H 0 18.021 7.662 17.786 -B1X H9 H H 0 16.735 7.542 19.715 -B1X H10 H H 0 16.849 5.670 21.082 -B1X H11 H H 0 18.137 2.194 19.438 -B1X H12 H H 0 15.366 -0.464 21.182 -B1X H13 H H 0 15.838 0.595 20.095 -B1X H14 H H 0 14.401 1.261 22.452 -B1X H15 H H 0 13.459 1.069 19.765 -B1X H16 H H 0 12.720 -0.420 21.180 -B1X H17 H H 0 12.160 2.942 20.006 -B1X H18 H H 0 11.497 3.652 21.867 -B1X H19 H H 0 13.886 4.372 21.304 -B1X H20 H H 0 13.631 8.209 18.923 -B1X H21 H H 0 14.883 6.753 14.909 -B1X H22 H H 0 16.047 5.856 15.312 +B1X C1 C4 C CR56 0 14.620 5.411 18.789 +B1X C2 C5 C CR56 0 15.255 5.378 17.561 +B1X C3 C6 C CR6 0 15.399 6.596 16.871 +B1X C4 C8 C CR15 0 15.238 3.375 18.271 +B1X N1 N1 N N20 0 14.904 7.710 17.465 +B1X N2 N3 N N20 0 14.121 6.502 19.396 +B1X N3 NAA N NSP 0 19.505 5.654 15.804 +B1X C5 CAH C CSP 0 19.170 5.631 16.896 +B1X C6 CAW C CR6 0 18.746 5.601 18.275 +B1X C7 CAN C CR16 0 18.625 4.382 18.928 +B1X C8 CAK C CR16 0 18.459 6.785 18.937 +B1X C9 CAI C CR16 0 18.055 6.732 20.256 +B1X C10 CAL C CR16 0 17.938 5.519 20.910 +B1X C11 CAY C CR6 0 18.230 4.317 20.265 +B1X C12 CAV C C 0 18.059 3.056 21.062 +B1X O1 OAC O O 0 17.822 3.091 22.274 +B1X N4 NAS N NH1 0 18.152 1.858 20.441 +B1X S1 SBG S S3 0 17.924 0.394 21.140 +B1X O2 OAD O O 0 18.765 0.326 22.282 +B1X O3 OAE O O 0 18.045 -0.583 20.117 +B1X O4 O5* O O2 0 16.447 0.384 21.706 +B1X C13 C5* C CH2 0 15.311 0.336 20.783 +B1X C14 C4* C CH1 0 14.310 1.386 21.193 +B1X O5 O4* O O2 0 14.930 2.684 21.081 +B1X C15 C3* C CH1 0 13.031 1.475 20.346 +B1X O6 O3* O OH1 0 11.997 0.666 20.896 +B1X C16 C2* C CH1 0 12.673 2.969 20.394 +B1X O7 O2* O OH1 0 11.848 3.305 21.493 +B1X C17 C1* C CH1 0 14.045 3.643 20.512 +B1X N5 N9 N NH0 0 14.610 4.113 19.243 +B1X N6 N7 N N20 0 15.640 4.084 17.244 +B1X C18 C2 C CR16 0 14.312 7.590 18.659 +B1X N7 N6 N NH2 0 15.990 6.708 15.681 +B1X H1 H1 H H 0 15.364 2.444 18.337 +B1X H7 H7 H H 0 18.831 3.588 18.459 +B1X H8 H8 H H 0 18.537 7.615 18.497 +B1X H9 H9 H H 0 17.857 7.535 20.719 +B1X H10 H10 H H 0 17.660 5.513 21.809 +B1X H11 H11 H H 0 18.342 1.810 19.600 +B1X H12 H12 H H 0 15.613 0.507 19.864 +B1X H13 H13 H H 0 14.901 -0.556 20.812 +B1X H14 H14 H H 0 14.066 1.224 22.139 +B1X H15 H15 H H 0 13.204 1.202 19.407 +B1X H16 H16 H H 0 12.136 -0.148 20.736 +B1X H17 H17 H H 0 12.242 3.241 19.544 +B1X H18 H18 H H 0 11.546 4.087 21.411 +B1X H19 H19 H H 0 13.972 4.427 21.154 +B1X H20 H20 H H 0 13.983 8.396 19.031 +B1X H21 H21 H H 0 16.055 7.495 15.290 +B1X H22 H22 H H 0 16.317 5.993 15.284 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B1X C1 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +B1X C2 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +B1X C3 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +B1X C4 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +B1X N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +B1X N2 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +B1X N3 N(CC[6a]) +B1X C5 C(C[6a]C[6a]2)(N) +B1X C6 C[6a](C[6a]C[6a]H)2(CN){1|H<1>,2|C<3>} +B1X C7 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +B1X C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +B1X C9 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|C<3>} +B1X C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +B1X C11 C[6a](C[6a]C[6a]H)2(CNO){1|C<2>,1|C<3>,1|H<1>} +B1X C12 C(C[6a]C[6a]2)(NHS)(O) +B1X O1 O(CC[6a]N) +B1X N4 N(CC[6a]O)(SO3)(H) +B1X S1 S(NCH)(OC)(O)2 +B1X O2 O(SNOO) +B1X O3 O(SNOO) +B1X O4 O(CC[5]HH)(SNOO) +B1X C13 C(C[5]C[5]O[5]H)(OS)(H)2 +B1X C14 C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +B1X O5 O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +B1X C15 C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +B1X O6 O(C[5]C[5]2H)(H) +B1X C16 C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +B1X O7 O(C[5]C[5]2H)(H) +B1X C17 C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +B1X N5 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +B1X N6 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +B1X C18 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +B1X N7 N(C[6a]C[5a,6a]N[6a])(H)2 +B1X H1 H(C[5a]N[5a]2) +B1X H7 H(C[6a]C[6a]2) +B1X H8 H(C[6a]C[6a]2) +B1X H9 H(C[6a]C[6a]2) +B1X H10 H(C[6a]C[6a]2) +B1X H11 H(NCS) +B1X H12 H(CC[5]HO) +B1X H13 H(CC[5]HO) +B1X H14 H(C[5]C[5]O[5]C) +B1X H15 H(C[5]C[5]2O) +B1X H16 H(OC[5]) +B1X H17 H(C[5]C[5]2O) +B1X H18 H(OC[5]) +B1X H19 H(C[5]N[5a]C[5]O[5]) +B1X H20 H(C[6a]N[6a]2) +B1X H21 H(NC[6a]H) +B1X H22 H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B1X N3 C5 TRIPLE n 1.149 0.0200 1.149 0.0200 -B1X C5 C6 SINGLE n 1.443 0.0100 1.443 0.0100 -B1X C6 C8 DOUBLE y 1.386 0.0100 1.386 0.0100 -B1X C8 C9 SINGLE y 1.377 0.0100 1.377 0.0100 -B1X C6 C7 SINGLE y 1.387 0.0100 1.387 0.0100 -B1X C9 C10 DOUBLE y 1.381 0.0104 1.381 0.0104 -B1X C7 C11 DOUBLE y 1.388 0.0100 1.388 0.0100 -B1X C10 C11 SINGLE y 1.389 0.0100 1.389 0.0100 -B1X C3 N7 SINGLE n 1.330 0.0100 1.330 0.0100 -B1X C11 C12 SINGLE n 1.489 0.0100 1.489 0.0100 -B1X C2 N6 SINGLE y 1.388 0.0100 1.388 0.0100 -B1X C4 N6 DOUBLE y 1.310 0.0100 1.310 0.0100 -B1X C2 C3 DOUBLE y 1.408 0.0100 1.408 0.0100 -B1X C3 N1 SINGLE y 1.354 0.0100 1.354 0.0100 -B1X C1 C2 SINGLE y 1.381 0.0100 1.381 0.0100 -B1X C4 N5 SINGLE y 1.372 0.0100 1.372 0.0100 -B1X C15 O6 SINGLE n 1.422 0.0100 1.422 0.0100 -B1X N1 C18 DOUBLE y 1.339 0.0100 1.339 0.0100 -B1X C12 N4 SINGLE n 1.335 0.0102 1.335 0.0102 -B1X N4 S1 SINGLE n 1.629 0.0131 1.629 0.0131 -B1X C12 O1 DOUBLE n 1.210 0.0100 1.210 0.0100 -B1X C15 C16 SINGLE n 1.531 0.0100 1.531 0.0100 -B1X C14 C15 SINGLE n 1.535 0.0100 1.535 0.0100 -B1X C1 N5 SINGLE y 1.374 0.0101 1.374 0.0101 -B1X C1 N2 DOUBLE y 1.343 0.0100 1.343 0.0100 -B1X C13 C14 SINGLE n 1.511 0.0128 1.511 0.0128 -B1X O4 C13 SINGLE n 1.458 0.0200 1.458 0.0200 -B1X C17 N5 SINGLE n 1.458 0.0100 1.458 0.0100 -B1X S1 O3 DOUBLE n 1.418 0.0102 1.418 0.0102 -B1X C16 C17 SINGLE n 1.525 0.0100 1.525 0.0100 -B1X C16 O7 SINGLE n 1.411 0.0100 1.411 0.0100 -B1X N2 C18 SINGLE y 1.330 0.0100 1.330 0.0100 -B1X C14 O5 SINGLE n 1.451 0.0100 1.451 0.0100 -B1X S1 O4 SINGLE n 1.572 0.0130 1.572 0.0130 -B1X S1 O2 DOUBLE n 1.418 0.0102 1.418 0.0102 -B1X O5 C17 SINGLE n 1.409 0.0100 1.409 0.0100 -B1X C4 H1 SINGLE n 1.082 0.0130 0.942 0.0170 -B1X C7 H7 SINGLE n 1.082 0.0130 0.948 0.0147 -B1X C8 H8 SINGLE n 1.082 0.0130 0.941 0.0168 -B1X C9 H9 SINGLE n 1.082 0.0130 0.945 0.0124 -B1X C10 H10 SINGLE n 1.082 0.0130 0.941 0.0168 -B1X N4 H11 SINGLE n 1.016 0.0100 0.873 0.0200 -B1X C13 H12 SINGLE n 1.089 0.0100 0.980 0.0101 -B1X C13 H13 SINGLE n 1.089 0.0100 0.980 0.0101 -B1X C14 H14 SINGLE n 1.089 0.0100 0.981 0.0200 -B1X C15 H15 SINGLE n 1.089 0.0100 0.992 0.0200 -B1X O6 H16 SINGLE n 0.970 0.0120 0.849 0.0200 -B1X C16 H17 SINGLE n 1.089 0.0100 0.994 0.0200 -B1X O7 H18 SINGLE n 0.970 0.0120 0.849 0.0200 -B1X C17 H19 SINGLE n 1.089 0.0100 0.984 0.0200 -B1X C18 H20 SINGLE n 1.082 0.0130 0.945 0.0200 -B1X N7 H21 SINGLE n 1.016 0.0100 0.877 0.0200 -B1X N7 H22 SINGLE n 1.016 0.0100 0.877 0.0200 +B1X N3 C5 TRIPLE n 1.143 0.0104 1.143 0.0104 +B1X C5 C6 SINGLE n 1.443 0.0100 1.443 0.0100 +B1X C6 C8 DOUBLE y 1.390 0.0127 1.390 0.0127 +B1X C8 C9 SINGLE y 1.382 0.0121 1.382 0.0121 +B1X C6 C7 SINGLE y 1.389 0.0100 1.389 0.0100 +B1X C9 C10 DOUBLE y 1.382 0.0111 1.382 0.0111 +B1X C7 C11 DOUBLE y 1.390 0.0100 1.390 0.0100 +B1X C10 C11 SINGLE y 1.389 0.0100 1.389 0.0100 +B1X C3 N7 SINGLE n 1.332 0.0107 1.332 0.0107 +B1X C11 C12 SINGLE n 1.488 0.0100 1.488 0.0100 +B1X C2 N6 SINGLE y 1.388 0.0100 1.388 0.0100 +B1X C4 N6 DOUBLE y 1.311 0.0100 1.311 0.0100 +B1X C2 C3 DOUBLE y 1.407 0.0100 1.407 0.0100 +B1X C3 N1 SINGLE y 1.355 0.0106 1.355 0.0106 +B1X C1 C2 SINGLE y 1.382 0.0100 1.382 0.0100 +B1X C4 N5 SINGLE y 1.371 0.0100 1.371 0.0100 +B1X C15 O6 SINGLE n 1.422 0.0100 1.422 0.0100 +B1X N1 C18 DOUBLE y 1.338 0.0100 1.338 0.0100 +B1X C12 N4 SINGLE n 1.338 0.0132 1.338 0.0132 +B1X N4 S1 SINGLE n 1.632 0.0153 1.632 0.0153 +B1X C12 O1 DOUBLE n 1.230 0.0143 1.230 0.0143 +B1X C15 C16 SINGLE n 1.532 0.0103 1.532 0.0103 +B1X C14 C15 SINGLE n 1.532 0.0100 1.532 0.0100 +B1X C1 N5 SINGLE y 1.374 0.0101 1.374 0.0101 +B1X C1 N2 DOUBLE y 1.344 0.0100 1.344 0.0100 +B1X C13 C14 SINGLE n 1.504 0.0120 1.504 0.0120 +B1X O4 C13 SINGLE n 1.450 0.0196 1.450 0.0196 +B1X C17 N5 SINGLE n 1.462 0.0102 1.462 0.0102 +B1X S1 O3 DOUBLE n 1.419 0.0100 1.419 0.0100 +B1X C16 C17 SINGLE n 1.528 0.0100 1.528 0.0100 +B1X C16 O7 SINGLE n 1.412 0.0100 1.412 0.0100 +B1X N2 C18 SINGLE y 1.329 0.0100 1.329 0.0100 +B1X C14 O5 SINGLE n 1.444 0.0100 1.444 0.0100 +B1X S1 O4 SINGLE n 1.575 0.0120 1.575 0.0120 +B1X S1 O2 DOUBLE n 1.419 0.0100 1.419 0.0100 +B1X O5 C17 SINGLE n 1.423 0.0100 1.423 0.0100 +B1X C4 H1 SINGLE n 1.085 0.0150 0.942 0.0168 +B1X C7 H7 SINGLE n 1.085 0.0150 0.947 0.0149 +B1X C8 H8 SINGLE n 1.085 0.0150 0.943 0.0163 +B1X C9 H9 SINGLE n 1.085 0.0150 0.948 0.0134 +B1X C10 H10 SINGLE n 1.085 0.0150 0.942 0.0169 +B1X N4 H11 SINGLE n 1.013 0.0120 0.870 0.0200 +B1X C13 H12 SINGLE n 1.092 0.0100 0.981 0.0200 +B1X C13 H13 SINGLE n 1.092 0.0100 0.981 0.0200 +B1X C14 H14 SINGLE n 1.092 0.0100 0.990 0.0200 +B1X C15 H15 SINGLE n 1.092 0.0100 0.991 0.0200 +B1X O6 H16 SINGLE n 0.972 0.0180 0.839 0.0200 +B1X C16 H17 SINGLE n 1.092 0.0100 0.991 0.0200 +B1X O7 H18 SINGLE n 0.972 0.0180 0.839 0.0200 +B1X C17 H19 SINGLE n 1.092 0.0100 1.016 0.0200 +B1X C18 H20 SINGLE n 1.085 0.0150 0.946 0.0200 +B1X N7 H21 SINGLE n 1.013 0.0120 0.880 0.0200 +B1X N7 H22 SINGLE n 1.013 0.0120 0.880 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -141,95 +197,96 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B1X C2 C1 N5 105.616 1.50 -B1X C2 C1 N2 126.489 1.50 -B1X N5 C1 N2 127.895 1.50 -B1X N6 C2 C3 132.250 1.50 -B1X N6 C2 C1 110.483 1.50 -B1X C3 C2 C1 117.267 1.50 -B1X N7 C3 C2 123.792 1.50 -B1X N7 C3 N1 118.799 1.50 -B1X C2 C3 N1 117.409 1.50 -B1X N6 C4 N5 113.469 1.50 -B1X N6 C4 H1 123.326 1.50 -B1X N5 C4 H1 123.206 1.50 -B1X C3 N1 C18 118.521 1.50 -B1X C1 N2 C18 110.982 1.50 -B1X N3 C5 C6 177.968 1.50 -B1X C5 C6 C8 119.973 1.50 -B1X C5 C6 C7 119.522 1.50 -B1X C8 C6 C7 120.514 1.50 -B1X C6 C7 C11 120.317 1.50 -B1X C6 C7 H7 119.929 1.50 -B1X C11 C7 H7 119.754 1.50 -B1X C6 C8 C9 119.233 1.50 -B1X C6 C8 H8 120.624 1.50 -B1X C9 C8 H8 120.143 1.50 -B1X C8 C9 C10 120.143 1.50 -B1X C8 C9 H9 119.929 1.50 -B1X C10 C9 H9 119.929 1.50 -B1X C9 C10 C11 120.317 1.50 -B1X C9 C10 H10 119.767 1.50 -B1X C11 C10 H10 119.916 1.50 -B1X C7 C11 C10 119.477 1.50 -B1X C7 C11 C12 120.299 2.89 -B1X C10 C11 C12 120.224 3.00 -B1X C11 C12 N4 116.235 2.27 -B1X C11 C12 O1 122.092 1.50 -B1X N4 C12 O1 121.673 1.50 -B1X C12 N4 S1 122.854 2.63 -B1X C12 N4 H11 118.981 2.17 -B1X S1 N4 H11 118.166 2.40 -B1X N4 S1 O3 106.847 2.16 -B1X N4 S1 O4 104.512 2.36 -B1X N4 S1 O2 106.847 2.16 -B1X O3 S1 O4 106.128 3.00 -B1X O3 S1 O2 119.943 1.50 -B1X O4 S1 O2 106.128 3.00 -B1X C13 O4 S1 118.000 1.50 -B1X C14 C13 O4 108.904 2.44 -B1X C14 C13 H12 109.496 1.62 -B1X C14 C13 H13 109.496 1.62 -B1X O4 C13 H12 110.152 1.50 -B1X O4 C13 H13 110.152 1.50 -B1X H12 C13 H13 108.493 1.50 -B1X C15 C14 C13 114.866 1.63 -B1X C15 C14 O5 105.388 1.50 -B1X C15 C14 H14 109.363 1.86 -B1X C13 C14 O5 109.123 1.50 -B1X C13 C14 H14 108.962 1.72 -B1X O5 C14 H14 108.947 1.50 -B1X C14 O5 C17 109.903 1.50 -B1X O6 C15 C16 111.581 2.83 -B1X O6 C15 C14 111.281 2.46 -B1X O6 C15 H15 110.380 1.67 -B1X C16 C15 C14 102.602 1.50 -B1X C16 C15 H15 110.504 1.75 -B1X C14 C15 H15 110.452 2.54 -B1X C15 O6 H16 108.744 3.00 -B1X C15 C16 C17 101.239 1.50 -B1X C15 C16 O7 112.782 2.45 -B1X C15 C16 H17 110.596 1.51 -B1X C17 C16 O7 111.715 2.69 -B1X C17 C16 H17 110.636 1.70 -B1X O7 C16 H17 110.448 1.97 -B1X C16 O7 H18 109.103 2.13 -B1X N5 C17 C16 113.824 1.50 -B1X N5 C17 O5 108.477 1.50 -B1X N5 C17 H19 109.561 1.50 -B1X C16 C17 O5 106.047 1.50 -B1X C16 C17 H19 109.015 1.50 -B1X O5 C17 H19 109.807 1.50 -B1X C4 N5 C1 105.693 1.50 -B1X C4 N5 C17 126.848 1.91 -B1X C1 N5 C17 127.459 1.80 -B1X C2 N6 C4 104.739 1.50 -B1X N1 C18 N2 129.332 1.50 -B1X N1 C18 H20 115.313 1.50 -B1X N2 C18 H20 115.355 1.50 -B1X C3 N7 H21 119.723 1.50 -B1X C3 N7 H22 119.723 1.50 -B1X H21 N7 H22 120.554 1.88 +B1X C2 C1 N5 105.797 1.50 +B1X C2 C1 N2 126.355 1.50 +B1X N5 C1 N2 127.848 1.50 +B1X N6 C2 C3 131.998 1.50 +B1X N6 C2 C1 110.646 1.50 +B1X C3 C2 C1 117.356 1.50 +B1X N7 C3 C2 123.773 1.50 +B1X N7 C3 N1 118.852 1.50 +B1X C2 C3 N1 117.375 1.50 +B1X N6 C4 N5 113.692 1.50 +B1X N6 C4 H1 123.359 1.50 +B1X N5 C4 H1 122.949 1.50 +B1X C3 N1 C18 118.603 1.50 +B1X C1 N2 C18 111.101 1.50 +B1X N3 C5 C6 180.000 3.00 +B1X C5 C6 C8 119.990 1.50 +B1X C5 C6 C7 119.514 1.50 +B1X C8 C6 C7 120.495 1.50 +B1X C6 C7 C11 120.710 1.50 +B1X C6 C7 H7 119.817 1.50 +B1X C11 C7 H7 119.473 1.50 +B1X C6 C8 C9 119.026 1.50 +B1X C6 C8 H8 120.701 1.50 +B1X C9 C8 H8 120.272 1.50 +B1X C8 C9 C10 120.135 1.50 +B1X C8 C9 H9 119.932 1.50 +B1X C10 C9 H9 119.932 1.50 +B1X C9 C10 C11 120.247 1.50 +B1X C9 C10 H10 119.808 1.50 +B1X C11 C10 H10 119.945 1.50 +B1X C7 C11 C10 119.386 1.50 +B1X C7 C11 C12 120.592 3.00 +B1X C10 C11 C12 120.022 3.00 +B1X C11 C12 N4 114.700 2.74 +B1X C11 C12 O1 123.205 1.50 +B1X N4 C12 O1 122.095 1.50 +B1X C12 N4 S1 122.961 3.00 +B1X C12 N4 H11 119.818 1.50 +B1X S1 N4 H11 117.221 3.00 +B1X N4 S1 O3 106.782 3.00 +B1X N4 S1 O4 105.582 3.00 +B1X N4 S1 O2 106.782 3.00 +B1X O3 S1 O4 106.061 3.00 +B1X O3 S1 O2 120.524 1.55 +B1X O4 S1 O2 106.061 3.00 +B1X C13 O4 S1 117.846 1.56 +B1X C14 C13 O4 108.559 1.50 +B1X C14 C13 H12 110.770 3.00 +B1X C14 C13 H13 110.770 3.00 +B1X O4 C13 H12 109.918 1.50 +B1X O4 C13 H13 109.918 1.50 +B1X H12 C13 H13 108.559 1.50 +B1X C15 C14 C13 114.817 2.32 +B1X C15 C14 O5 105.318 1.50 +B1X C15 C14 H14 109.322 2.54 +B1X C13 C14 O5 109.156 1.74 +B1X C13 C14 H14 108.056 1.50 +B1X O5 C14 H14 109.120 1.50 +B1X C14 O5 C17 109.502 2.85 +B1X O6 C15 C16 111.671 3.00 +B1X O6 C15 C14 110.713 3.00 +B1X O6 C15 H15 110.541 2.08 +B1X C16 C15 C14 102.593 1.50 +B1X C16 C15 H15 110.454 1.85 +B1X C14 C15 H15 110.577 3.00 +B1X C15 O6 H16 109.389 3.00 +B1X C15 C16 C17 101.406 1.50 +B1X C15 C16 O7 112.677 3.00 +B1X C15 C16 H17 110.788 1.91 +B1X C17 C16 O7 110.814 3.00 +B1X C17 C16 H17 110.342 1.91 +B1X O7 C16 H17 110.904 1.50 +B1X C16 O7 H18 109.217 3.00 +B1X N5 C17 C16 113.380 2.77 +B1X N5 C17 O5 108.577 1.50 +B1X N5 C17 H19 109.411 1.50 +B1X C16 C17 O5 106.114 1.65 +B1X C16 C17 H19 109.222 1.50 +B1X O5 C17 H19 109.833 2.53 +B1X C4 N5 C1 105.958 1.50 +B1X C4 N5 C17 127.072 3.00 +B1X C1 N5 C17 126.969 2.94 +B1X C2 N6 C4 103.906 1.50 +B1X N1 C18 N2 129.210 1.50 +B1X N1 C18 H20 115.363 1.50 +B1X N2 C18 H20 115.427 1.50 +B1X C3 N7 H21 119.818 3.00 +B1X C3 N7 H22 119.818 3.00 +B1X H21 N7 H22 120.363 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -240,38 +297,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B1X const_21 N5 C1 C2 N6 0.000 10.0 2 -B1X const_47 C2 C1 N5 C4 0.000 10.0 2 -B1X const_51 C2 C1 N2 C18 0.000 10.0 2 -B1X const_sp2_sp2_5 C6 C8 C9 C10 0.000 5.0 2 -B1X const_sp2_sp2_9 C11 C10 C9 C8 0.000 5.0 2 -B1X const_14 C9 C10 C11 C12 180.000 10.0 2 -B1X sp2_sp2_5 C7 C11 C12 N4 180.000 5.0 2 -B1X sp2_sp2_11 O1 C12 N4 S1 0.000 5.0 2 -B1X sp2_sp3_1 C12 N4 S1 O3 0.000 10.0 6 -B1X sp3_sp3_54 C13 O4 S1 N4 60.000 10.0 3 -B1X const_28 N6 C2 C3 N7 0.000 10.0 2 -B1X const_36 C3 C2 N6 C4 180.000 10.0 2 -B1X sp3_sp3_43 C14 C13 O4 S1 180.000 10.0 3 -B1X sp3_sp3_34 O4 C13 C14 C15 180.000 10.0 3 -B1X sp3_sp3_50 C13 C14 O5 C17 60.000 10.0 3 -B1X sp3_sp3_5 C13 C14 C15 O6 60.000 10.0 3 -B1X sp3_sp3_29 N5 C17 O5 C14 180.000 10.0 3 -B1X sp3_sp3_31 C16 C15 O6 H16 180.000 10.0 3 -B1X sp3_sp3_14 O6 C15 C16 O7 -60.000 10.0 3 -B1X sp3_sp3_46 C15 C16 O7 H18 180.000 10.0 3 -B1X sp3_sp3_23 O7 C16 C17 N5 60.000 10.0 3 -B1X sp2_sp3_7 C4 N5 C17 C16 150.000 10.0 6 -B1X sp2_sp2_1 C2 C3 N7 H21 180.000 5.0 2 -B1X const_30 N7 C3 N1 C18 180.000 10.0 2 -B1X const_39 N6 C4 N5 C1 0.000 10.0 2 -B1X const_37 N5 C4 N6 C2 0.000 10.0 2 -B1X const_31 N2 C18 N1 C3 0.000 10.0 2 -B1X const_33 N1 C18 N2 C1 0.000 10.0 2 -B1X other_tor_1 N3 C5 C6 C8 90.000 10.0 1 -B1X const_sp2_sp2_3 C5 C6 C8 C9 180.000 5.0 2 -B1X const_45 C5 C6 C7 C11 180.000 10.0 2 -B1X const_19 C12 C11 C7 C6 180.000 10.0 2 +B1X const_0 N5 C1 C2 N6 0.000 0.0 1 +B1X const_1 C2 C1 N5 C4 0.000 0.0 1 +B1X const_2 C2 C1 N2 C18 0.000 0.0 1 +B1X const_3 C6 C8 C9 C10 0.000 0.0 1 +B1X const_4 C11 C10 C9 C8 0.000 0.0 1 +B1X const_5 C9 C10 C11 C12 180.000 0.0 1 +B1X sp2_sp2_1 C7 C11 C12 N4 180.000 5.0 2 +B1X sp2_sp2_2 O1 C12 N4 S1 0.000 5.0 2 +B1X sp2_sp3_1 C12 N4 S1 O3 0.000 20.0 6 +B1X sp3_sp3_1 C13 O4 S1 N4 60.000 10.0 3 +B1X const_6 N6 C2 C3 N7 0.000 0.0 1 +B1X const_7 C3 C2 N6 C4 180.000 0.0 1 +B1X sp3_sp3_2 C14 C13 O4 S1 180.000 10.0 3 +B1X sp3_sp3_3 O4 C13 C14 C15 180.000 10.0 3 +B1X sp3_sp3_4 C13 C14 O5 C17 60.000 10.0 3 +B1X sp3_sp3_5 C13 C14 C15 O6 60.000 10.0 3 +B1X sp3_sp3_6 N5 C17 O5 C14 180.000 10.0 3 +B1X sp3_sp3_7 C16 C15 O6 H16 180.000 10.0 3 +B1X sp3_sp3_8 O6 C15 C16 O7 -60.000 10.0 3 +B1X sp3_sp3_9 C15 C16 O7 H18 180.000 10.0 3 +B1X sp3_sp3_10 O7 C16 C17 N5 60.000 10.0 3 +B1X sp2_sp3_2 C4 N5 C17 C16 150.000 20.0 6 +B1X sp2_sp2_3 C2 C3 N7 H21 180.000 5.0 2 +B1X const_8 N7 C3 N1 C18 180.000 0.0 1 +B1X const_9 N6 C4 N5 C1 0.000 0.0 1 +B1X const_10 N5 C4 N6 C2 0.000 0.0 1 +B1X const_11 N2 C18 N1 C3 0.000 0.0 1 +B1X const_12 N1 C18 N2 C1 0.000 0.0 1 +B1X const_13 C5 C6 C8 C9 180.000 0.0 1 +B1X const_14 C5 C6 C7 C11 180.000 0.0 1 +B1X const_15 C12 C11 C7 C6 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -280,72 +337,109 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -B1X chir_1 S1 O3 O2 O4 both -B1X chir_2 C14 O5 C15 C13 negative -B1X chir_3 C15 O6 C14 C16 positive -B1X chir_4 C16 O7 C17 C15 negative -B1X chir_5 C17 O5 N5 C16 negative +B1X chir_1 C14 O5 C15 C13 negative +B1X chir_2 C15 O6 C14 C16 positive +B1X chir_3 C16 O7 C17 C15 negative +B1X chir_4 C17 O5 N5 C16 negative +B1X chir_5 S1 O3 O2 O4 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -B1X plan-1 C1 0.020 -B1X plan-1 C17 0.020 -B1X plan-1 C18 0.020 -B1X plan-1 C2 0.020 -B1X plan-1 C3 0.020 -B1X plan-1 C4 0.020 -B1X plan-1 H1 0.020 -B1X plan-1 H20 0.020 -B1X plan-1 N1 0.020 -B1X plan-1 N2 0.020 -B1X plan-1 N5 0.020 -B1X plan-1 N6 0.020 -B1X plan-1 N7 0.020 -B1X plan-2 C10 0.020 -B1X plan-2 C11 0.020 -B1X plan-2 C12 0.020 -B1X plan-2 C5 0.020 -B1X plan-2 C6 0.020 -B1X plan-2 C7 0.020 -B1X plan-2 C8 0.020 -B1X plan-2 C9 0.020 -B1X plan-2 H10 0.020 -B1X plan-2 H7 0.020 -B1X plan-2 H8 0.020 -B1X plan-2 H9 0.020 -B1X plan-3 C11 0.020 -B1X plan-3 C12 0.020 -B1X plan-3 N4 0.020 -B1X plan-3 O1 0.020 -B1X plan-4 C12 0.020 -B1X plan-4 H11 0.020 -B1X plan-4 N4 0.020 -B1X plan-4 S1 0.020 -B1X plan-5 C3 0.020 -B1X plan-5 H21 0.020 -B1X plan-5 H22 0.020 -B1X plan-5 N7 0.020 +B1X plan-1 C1 0.020 +B1X plan-1 C17 0.020 +B1X plan-1 C2 0.020 +B1X plan-1 C3 0.020 +B1X plan-1 C4 0.020 +B1X plan-1 H1 0.020 +B1X plan-1 N2 0.020 +B1X plan-1 N5 0.020 +B1X plan-1 N6 0.020 +B1X plan-2 C1 0.020 +B1X plan-2 C18 0.020 +B1X plan-2 C2 0.020 +B1X plan-2 C3 0.020 +B1X plan-2 H20 0.020 +B1X plan-2 N1 0.020 +B1X plan-2 N2 0.020 +B1X plan-2 N5 0.020 +B1X plan-2 N6 0.020 +B1X plan-2 N7 0.020 +B1X plan-3 C10 0.020 +B1X plan-3 C11 0.020 +B1X plan-3 C12 0.020 +B1X plan-3 C5 0.020 +B1X plan-3 C6 0.020 +B1X plan-3 C7 0.020 +B1X plan-3 C8 0.020 +B1X plan-3 C9 0.020 +B1X plan-3 H10 0.020 +B1X plan-3 H7 0.020 +B1X plan-3 H8 0.020 +B1X plan-3 H9 0.020 +B1X plan-4 C11 0.020 +B1X plan-4 C12 0.020 +B1X plan-4 N4 0.020 +B1X plan-4 O1 0.020 +B1X plan-5 C12 0.020 +B1X plan-5 H11 0.020 +B1X plan-5 N4 0.020 +B1X plan-5 S1 0.020 +B1X plan-6 C3 0.020 +B1X plan-6 H21 0.020 +B1X plan-6 H22 0.020 +B1X plan-6 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B1X ring-1 C1 YES +B1X ring-1 C2 YES +B1X ring-1 C4 YES +B1X ring-1 N5 YES +B1X ring-1 N6 YES +B1X ring-2 C1 YES +B1X ring-2 C2 YES +B1X ring-2 C3 YES +B1X ring-2 N1 YES +B1X ring-2 N2 YES +B1X ring-2 C18 YES +B1X ring-3 C6 YES +B1X ring-3 C7 YES +B1X ring-3 C8 YES +B1X ring-3 C9 YES +B1X ring-3 C10 YES +B1X ring-3 C11 YES +B1X ring-4 C14 NO +B1X ring-4 O5 NO +B1X ring-4 C15 NO +B1X ring-4 C16 NO +B1X ring-4 C17 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -B1X SMILES ACDLabs 12.01 c21n(cnc1c(ncn2)N)C4OC(COS(NC(c3cc(C#N)ccc3)=O)(=O)=O)C(C4O)O -B1X InChI InChI 1.03 InChI=1S/C18H17N7O7S/c19-5-9-2-1-3-10(4-9)17(28)24-33(29,30)31-6-11-13(26)14(27)18(32-11)25-8-23-12-15(20)21-7-22-16(12)25/h1-4,7-8,11,13-14,18,26-27H,6H2,(H,24,28)(H2,20,21,22)/t11-,13-,14-,18-/m1/s1 -B1X InChIKey InChI 1.03 MLNMSDSFICXLTI-XWXWGSFUSA-N -B1X SMILES_CANONICAL CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4cccc(c4)C#N)[C@@H](O)[C@H]3O -B1X SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)c4cccc(c4)C#N)[CH](O)[CH]3O -B1X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc(cc(c1)C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)C#N -B1X SMILES "OpenEye OEToolkits" 2.0.6 c1cc(cc(c1)C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)C#N +B1X SMILES ACDLabs 12.01 "c21n(cnc1c(ncn2)N)C4OC(COS(NC(c3cc(C#N)ccc3)=O)(=O)=O)C(C4O)O" +B1X InChI InChI 1.03 "InChI=1S/C18H17N7O7S/c19-5-9-2-1-3-10(4-9)17(28)24-33(29,30)31-6-11-13(26)14(27)18(32-11)25-8-23-12-15(20)21-7-22-16(12)25/h1-4,7-8,11,13-14,18,26-27H,6H2,(H,24,28)(H2,20,21,22)/t11-,13-,14-,18-/m1/s1" +B1X InChIKey InChI 1.03 MLNMSDSFICXLTI-XWXWGSFUSA-N +B1X SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4cccc(c4)C#N)[C@@H](O)[C@H]3O" +B1X SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)c4cccc(c4)C#N)[CH](O)[CH]3O" +B1X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)C#N" +B1X SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -B1X acedrg 243 "dictionary generator" -B1X acedrg_database 11 "data source" -B1X rdkit 2017.03.2 "Chemoinformatics tool" -B1X refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B1X acedrg 326 "dictionary generator" +B1X acedrg_database 12 "data source" +B1X rdkit 2023.03.3 "Chemoinformatics tool" +B1X servalcat 0.4.120 'optimization tool' diff --git a/b/B46.cif b/b/B46.cif index 1357387db..9d9b86256 100644 --- a/b/B46.cif +++ b/b/B46.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,136 +7,195 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -B46 B46 "prop-2-yn-1-yl {[5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methyl}carbamate" NON-POLYMER 52 30 . -# +B46 B46 "prop-2-yn-1-yl {[5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methyl}carbamate" NON-POLYMER 52 30 . + data_comp_B46 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B46 O1 O O 0 38.587 12.861 18.981 -B46 C2 C C 0 38.671 14.032 18.682 -B46 N3 N NH1 0 37.734 14.969 18.939 -B46 C4 C CH2 0 36.467 14.648 19.583 -B46 C5 C CR5 0 36.545 14.639 21.079 -B46 C6 C CR15 0 37.574 14.198 21.911 -B46 C7 C CR5 0 37.135 14.415 23.211 -B46 N8 N NR5 0 35.899 14.956 23.115 -B46 N9 N NRD5 0 35.531 15.097 21.818 -B46 C11 C CR5 0 37.835 14.123 24.447 -B46 S12 S S2 0 37.636 15.064 25.806 -B46 C13 C CR5 0 38.687 14.147 26.725 -B46 N14 N NRD5 0 39.184 13.141 26.010 -B46 C15 C CR5 0 38.736 13.098 24.749 -B46 N16 N NT 0 39.169 12.108 23.902 -B46 C17 C CH2 0 40.607 11.924 23.673 -B46 C18 C CH2 0 40.842 11.349 22.288 -B46 C19 C CH2 0 40.058 10.061 22.090 -B46 C20 C CH2 0 38.582 10.289 22.379 -B46 C21 C CH2 0 38.381 10.879 23.763 -B46 C22 C CR6 0 38.986 14.456 28.118 -B46 C23 C CR16 0 40.303 14.537 28.570 -B46 C24 C CR16 0 40.566 14.831 29.898 -B46 C25 C CR16 0 39.499 15.038 30.750 -B46 N26 N NRD6 0 38.217 14.968 30.354 -B46 C27 C CR16 0 37.972 14.679 29.049 -B46 O28 O O2 0 39.708 14.582 18.025 -B46 C29 C CH2 0 41.050 14.169 18.359 -B46 C30 C CSP 0 41.431 13.049 17.506 -B46 C31 C CSP 0 41.731 12.183 16.778 -B46 HN3 H H 0 37.888 15.800 18.714 -B46 H4 H H 0 36.164 13.769 19.276 -B46 H4A H H 0 35.804 15.314 19.309 -B46 H6 H H 0 38.401 13.830 21.652 -B46 HN8 H H 0 35.363 15.203 23.786 -B46 H17 H H 0 41.065 12.779 23.755 -B46 H17A H H 0 40.968 11.321 24.346 -B46 H18 H H 0 41.801 11.170 22.167 -B46 H18A H H 0 40.568 12.006 21.611 -B46 H19 H H 0 40.407 9.367 22.689 -B46 H19A H H 0 40.167 9.748 21.167 -B46 H20 H H 0 38.101 9.434 22.315 -B46 H20A H H 0 38.208 10.899 21.706 -B46 H21 H H 0 37.438 11.074 23.903 -B46 H21A H H 0 38.661 10.236 24.439 -B46 H23 H H 0 41.011 14.392 27.967 -B46 H24 H H 0 41.452 14.888 30.211 -B46 H25 H H 0 39.676 15.237 31.654 -B46 H27 H H 0 37.073 14.627 28.762 -B46 H29 H H 0 41.100 13.902 19.293 -B46 H29A H H 0 41.666 14.908 18.220 -B46 H31 H H 0 41.984 11.493 16.175 +B46 O1 O1 O O 0 4.517 0.589 -3.195 +B46 C2 C2 C C 0 3.809 1.088 -4.057 +B46 N3 N3 N NH1 0 2.847 0.429 -4.734 +B46 C4 C4 C CH2 0 2.459 -0.949 -4.421 +B46 C5 C5 C CR5 0 1.806 -1.069 -3.080 +B46 C6 C6 C CR15 0 1.020 -0.195 -2.391 +B46 C7 C7 C CR5 0 0.646 -0.808 -1.181 +B46 N8 N8 N NH1 0 1.296 -1.998 -1.183 +B46 N9 N9 N N20 0 1.991 -2.172 -2.351 +B46 C11 C11 C CR5 0 -0.155 -0.270 -0.067 +B46 S12 S12 S S2 0 -0.132 1.450 0.111 +B46 C13 C13 C CR5 0 -1.095 1.383 1.547 +B46 N14 N14 N N20 0 -1.383 0.150 1.873 +B46 C15 C15 C CR5 0 -0.826 -0.833 1.067 +B46 N16 N16 N NH0 0 -1.159 -2.175 1.340 +B46 C17 C17 C CH2 0 -1.125 -2.723 2.710 +B46 C18 C18 C CH2 0 -2.441 -3.399 3.049 +B46 C19 C19 C CH2 0 -2.839 -4.434 2.001 +B46 C20 C20 C CH2 0 -2.809 -3.846 0.593 +B46 C21 C21 C CH2 0 -1.490 -3.156 0.288 +B46 C22 C22 C CR6 0 -1.549 2.564 2.307 +B46 C23 C23 C CR16 0 -2.300 2.429 3.467 +B46 C24 C24 C CR16 0 -2.704 3.559 4.151 +B46 C25 C25 C CR16 0 -2.351 4.790 3.667 +B46 N26 N26 N N20 0 -1.629 4.956 2.556 +B46 C27 C27 C CR16 0 -1.243 3.862 1.903 +B46 O28 O28 O O 0 3.816 2.394 -4.437 +B46 C29 C29 C CH2 0 4.675 3.315 -3.712 +B46 C30 C30 C CSP 0 4.092 3.651 -2.420 +B46 C31 C31 C CSP 0 3.619 3.919 -1.381 +B46 HN3 HN3 H H 0 2.454 0.818 -5.365 +B46 H4 H4 H H 0 3.262 -1.514 -4.442 +B46 H4A H4A H H 0 1.838 -1.266 -5.112 +B46 H6 H6 H H 0 0.733 0.649 -2.688 +B46 HN8 HN8 H H 0 1.289 -2.625 -0.559 +B46 H17 H17 H H 0 -0.954 -2.005 3.351 +B46 H17A H17A H H 0 -0.395 -3.369 2.784 +B46 H18 H18 H H 0 -3.146 -2.719 3.119 +B46 H18A H18A H H 0 -2.362 -3.838 3.923 +B46 H19 H19 H H 0 -3.741 -4.761 2.195 +B46 H19A H19A H H 0 -2.228 -5.197 2.048 +B46 H20 H20 H H 0 -3.541 -3.200 0.495 +B46 H20A H20A H H 0 -2.955 -4.564 -0.060 +B46 H21 H21 H H 0 -0.777 -3.821 0.225 +B46 H21A H21A H H 0 -1.555 -2.702 -0.575 +B46 H23 H23 H H 0 -2.535 1.580 3.788 +B46 H24 H24 H H 0 -3.214 3.483 4.938 +B46 H25 H25 H H 0 -2.629 5.557 4.137 +B46 H27 H27 H H 0 -0.738 3.980 1.125 +B46 H29 H29 H H 0 4.772 4.128 -4.245 +B46 H29A H29A H H 0 5.564 2.930 -3.585 +B46 H31 H31 H H 0 3.234 4.138 -0.537 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B46 O1 O(CNO) +B46 C2 C(NCH)(OC)(O) +B46 N3 N(CC[5a]HH)(COO)(H) +B46 C4 C(C[5a]C[5a]N[5a])(NCH)(H)2 +B46 C5 C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CHHN){1|C<3>,1|H<1>} +B46 C6 C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|S<2>} +B46 C7 C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]N[5a]H){1|C<3>,1|C<4>,1|N<2>,1|N<3>} +B46 N8 N[5a](C[5a]C[5a]2)(N[5a]C[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|S<2>} +B46 N9 N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|H<1>} +B46 C11 C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N[6])(S[5a]C[5a]){1|N<2>,2|C<3>,2|C<4>,2|H<1>} +B46 S12 S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2){2|N<3>,3|C<3>} +B46 C13 C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|N<2>,1|N<3>,2|C<3>,2|H<1>} +B46 N14 N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]N[6]){2|C<4>,3|C<3>} +B46 C15 C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(N[6]C[6]2){1|N<3>,2|C<3>,2|C<4>,4|H<1>} +B46 N16 N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2{1|C<4>,1|S<2>,2|C<3>,4|H<1>} +B46 C17 C[6](N[6]C[5a]C[6])(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,4|H<1>} +B46 C18 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +B46 C19 C[6](C[6]C[6]HH)2(H)2{1|N<3>,4|H<1>} +B46 C20 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +B46 C21 C[6](N[6]C[5a]C[6])(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,4|H<1>} +B46 C22 C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)(C[6a]N[6a]H){1|H<1>,3|C<3>} +B46 C23 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|S<2>,2|H<1>,2|N<2>} +B46 C24 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){2|C<3>} +B46 C25 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +B46 N26 N[6a](C[6a]C[6a]H)2{1|H<1>,2|C<3>} +B46 C27 C[6a](C[6a]C[5a]C[6a])(N[6a]C[6a])(H){1|C<3>,1|N<2>,1|S<2>,2|H<1>} +B46 O28 O(CCHH)(CNO) +B46 C29 C(CC)(OC)(H)2 +B46 C30 C(CHHO)(CH) +B46 C31 C(CC)(H) +B46 HN3 H(NCC) +B46 H4 H(CC[5a]HN) +B46 H4A H(CC[5a]HN) +B46 H6 H(C[5a]C[5a]2) +B46 HN8 H(N[5a]C[5a]N[5a]) +B46 H17 H(C[6]C[6]N[6]H) +B46 H17A H(C[6]C[6]N[6]H) +B46 H18 H(C[6]C[6]2H) +B46 H18A H(C[6]C[6]2H) +B46 H19 H(C[6]C[6]2H) +B46 H19A H(C[6]C[6]2H) +B46 H20 H(C[6]C[6]2H) +B46 H20A H(C[6]C[6]2H) +B46 H21 H(C[6]C[6]N[6]H) +B46 H21A H(C[6]C[6]N[6]H) +B46 H23 H(C[6a]C[6a]2) +B46 H24 H(C[6a]C[6a]2) +B46 H25 H(C[6a]C[6a]N[6a]) +B46 H27 H(C[6a]C[6a]N[6a]) +B46 H29 H(CCHO) +B46 H29A H(CCHO) +B46 H31 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B46 O1 C2 DOUBLE n 1.210 0.0102 1.210 0.0102 -B46 C2 O28 SINGLE n 1.341 0.0122 1.341 0.0122 -B46 C2 N3 SINGLE n 1.345 0.0108 1.345 0.0108 -B46 N3 C4 SINGLE n 1.451 0.0142 1.451 0.0142 -B46 C4 C5 SINGLE n 1.497 0.0100 1.497 0.0100 -B46 C5 N9 DOUBLE y 1.335 0.0100 1.335 0.0100 -B46 C5 C6 SINGLE y 1.397 0.0103 1.397 0.0103 -B46 C6 C7 DOUBLE y 1.392 0.0154 1.392 0.0154 -B46 C7 N8 SINGLE y 1.352 0.0100 1.352 0.0100 -B46 C7 C11 SINGLE n 1.449 0.0166 1.449 0.0166 -B46 N8 N9 SINGLE y 1.354 0.0100 1.354 0.0100 -B46 C11 C15 DOUBLE y 1.385 0.0200 1.385 0.0200 -B46 C11 S12 SINGLE y 1.695 0.0200 1.695 0.0200 -B46 S12 C13 SINGLE y 1.695 0.0200 1.695 0.0200 -B46 C13 N14 DOUBLE y 1.312 0.0200 1.312 0.0200 -B46 C13 C22 SINGLE n 1.458 0.0100 1.458 0.0100 -B46 N14 C15 SINGLE y 1.329 0.0100 1.329 0.0100 -B46 C15 N16 SINGLE n 1.370 0.0142 1.370 0.0142 -B46 N16 C21 SINGLE n 1.464 0.0100 1.464 0.0100 -B46 N16 C17 SINGLE n 1.464 0.0100 1.464 0.0100 -B46 C17 C18 SINGLE n 1.516 0.0100 1.516 0.0100 -B46 C18 C19 SINGLE n 1.519 0.0104 1.519 0.0104 -B46 C19 C20 SINGLE n 1.519 0.0104 1.519 0.0104 -B46 C20 C21 SINGLE n 1.516 0.0100 1.516 0.0100 -B46 C22 C27 SINGLE y 1.391 0.0100 1.391 0.0100 -B46 C22 C23 DOUBLE y 1.392 0.0100 1.392 0.0100 -B46 C23 C24 SINGLE y 1.376 0.0200 1.376 0.0200 -B46 C24 C25 DOUBLE y 1.374 0.0152 1.374 0.0152 -B46 C25 N26 SINGLE y 1.336 0.0134 1.336 0.0134 -B46 N26 C27 DOUBLE y 1.340 0.0198 1.340 0.0198 -B46 O28 C29 SINGLE n 1.436 0.0178 1.436 0.0178 -B46 C29 C30 SINGLE n 1.458 0.0100 1.458 0.0100 -B46 C30 C31 TRIPLE n 1.171 0.0134 1.171 0.0134 -B46 N3 HN3 SINGLE n 1.016 0.0100 0.873 0.0200 -B46 C4 H4 SINGLE n 1.089 0.0100 0.979 0.0148 -B46 C4 H4A SINGLE n 1.089 0.0100 0.979 0.0148 -B46 C6 H6 SINGLE n 1.082 0.0130 0.942 0.0154 -B46 N8 HN8 SINGLE n 1.016 0.0100 0.893 0.0200 -B46 C17 H17 SINGLE n 1.089 0.0100 0.973 0.0104 -B46 C17 H17A SINGLE n 1.089 0.0100 0.973 0.0104 -B46 C18 H18 SINGLE n 1.089 0.0100 0.983 0.0130 -B46 C18 H18A SINGLE n 1.089 0.0100 0.983 0.0130 -B46 C19 H19 SINGLE n 1.089 0.0100 0.981 0.0121 -B46 C19 H19A SINGLE n 1.089 0.0100 0.981 0.0121 -B46 C20 H20 SINGLE n 1.089 0.0100 0.983 0.0130 -B46 C20 H20A SINGLE n 1.089 0.0100 0.983 0.0130 -B46 C21 H21 SINGLE n 1.089 0.0100 0.973 0.0104 -B46 C21 H21A SINGLE n 1.089 0.0100 0.973 0.0104 -B46 C23 H23 SINGLE n 1.082 0.0130 0.941 0.0147 -B46 C24 H24 SINGLE n 1.082 0.0130 0.942 0.0155 -B46 C25 H25 SINGLE n 1.082 0.0130 0.942 0.0166 -B46 C27 H27 SINGLE n 1.082 0.0130 0.945 0.0181 -B46 C29 H29 SINGLE n 1.089 0.0100 0.972 0.0155 -B46 C29 H29A SINGLE n 1.089 0.0100 0.972 0.0155 -B46 C31 H31 SINGLE n 1.048 0.0100 0.950 0.0200 +B46 O1 C2 DOUBLE n 1.217 0.0100 1.217 0.0100 +B46 C2 O28 SINGLE n 1.347 0.0137 1.347 0.0137 +B46 C2 N3 SINGLE n 1.342 0.0100 1.342 0.0100 +B46 N3 C4 SINGLE n 1.463 0.0100 1.463 0.0100 +B46 C4 C5 SINGLE n 1.495 0.0100 1.495 0.0100 +B46 C5 N9 DOUBLE y 1.332 0.0200 1.332 0.0200 +B46 C5 C6 SINGLE y 1.363 0.0200 1.363 0.0200 +B46 C6 C7 DOUBLE y 1.409 0.0200 1.409 0.0200 +B46 C7 N8 SINGLE y 1.356 0.0100 1.356 0.0100 +B46 C7 C11 SINGLE n 1.470 0.0100 1.470 0.0100 +B46 N8 N9 SINGLE y 1.368 0.0197 1.368 0.0197 +B46 C11 C15 DOUBLE y 1.389 0.0200 1.389 0.0200 +B46 C11 S12 SINGLE y 1.733 0.0106 1.733 0.0106 +B46 S12 C13 SINGLE y 1.736 0.0100 1.736 0.0100 +B46 C13 N14 DOUBLE y 1.305 0.0100 1.305 0.0100 +B46 C13 C22 SINGLE n 1.468 0.0100 1.468 0.0100 +B46 N14 C15 SINGLE y 1.349 0.0200 1.349 0.0200 +B46 C15 N16 SINGLE n 1.372 0.0200 1.372 0.0200 +B46 N16 C21 SINGLE n 1.466 0.0100 1.466 0.0100 +B46 N16 C17 SINGLE n 1.466 0.0100 1.466 0.0100 +B46 C17 C18 SINGLE n 1.510 0.0129 1.510 0.0129 +B46 C18 C19 SINGLE n 1.518 0.0113 1.518 0.0113 +B46 C19 C20 SINGLE n 1.518 0.0113 1.518 0.0113 +B46 C20 C21 SINGLE n 1.510 0.0129 1.510 0.0129 +B46 C22 C27 SINGLE y 1.390 0.0100 1.390 0.0100 +B46 C22 C23 DOUBLE y 1.385 0.0100 1.385 0.0100 +B46 C23 C24 SINGLE y 1.381 0.0100 1.381 0.0100 +B46 C24 C25 DOUBLE y 1.373 0.0197 1.373 0.0197 +B46 C25 N26 SINGLE y 1.337 0.0123 1.337 0.0123 +B46 N26 C27 DOUBLE y 1.331 0.0100 1.331 0.0100 +B46 O28 C29 SINGLE n 1.448 0.0100 1.448 0.0100 +B46 C29 C30 SINGLE n 1.456 0.0102 1.456 0.0102 +B46 C30 C31 TRIPLE n 1.172 0.0135 1.172 0.0135 +B46 N3 HN3 SINGLE n 1.013 0.0120 0.837 0.0200 +B46 C4 H4 SINGLE n 1.092 0.0100 0.982 0.0118 +B46 C4 H4A SINGLE n 1.092 0.0100 0.982 0.0118 +B46 C6 H6 SINGLE n 1.085 0.0150 0.939 0.0119 +B46 N8 HN8 SINGLE n 1.013 0.0120 0.886 0.0200 +B46 C17 H17 SINGLE n 1.092 0.0100 0.977 0.0104 +B46 C17 H17A SINGLE n 1.092 0.0100 0.977 0.0104 +B46 C18 H18 SINGLE n 1.092 0.0100 0.981 0.0137 +B46 C18 H18A SINGLE n 1.092 0.0100 0.981 0.0137 +B46 C19 H19 SINGLE n 1.092 0.0100 0.979 0.0131 +B46 C19 H19A SINGLE n 1.092 0.0100 0.979 0.0131 +B46 C20 H20 SINGLE n 1.092 0.0100 0.981 0.0137 +B46 C20 H20A SINGLE n 1.092 0.0100 0.981 0.0137 +B46 C21 H21 SINGLE n 1.092 0.0100 0.977 0.0104 +B46 C21 H21A SINGLE n 1.092 0.0100 0.977 0.0104 +B46 C23 H23 SINGLE n 1.085 0.0150 0.938 0.0101 +B46 C24 H24 SINGLE n 1.085 0.0150 0.941 0.0160 +B46 C25 H25 SINGLE n 1.085 0.0150 0.942 0.0182 +B46 C27 H27 SINGLE n 1.085 0.0150 0.936 0.0100 +B46 C29 H29 SINGLE n 1.092 0.0100 0.977 0.0200 +B46 C29 H29A SINGLE n 1.092 0.0100 0.977 0.0200 +B46 C31 H31 SINGLE n 1.044 0.0220 0.953 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -145,100 +203,101 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B46 O1 C2 O28 125.010 1.50 -B46 O1 C2 N3 124.806 1.50 -B46 O28 C2 N3 110.184 1.50 -B46 C2 N3 C4 121.128 1.67 -B46 C2 N3 HN3 119.616 1.99 -B46 C4 N3 HN3 119.256 1.50 -B46 N3 C4 C5 113.147 1.50 -B46 N3 C4 H4 108.771 1.50 -B46 N3 C4 H4A 108.771 1.50 -B46 C5 C4 H4 108.907 1.50 -B46 C5 C4 H4A 108.907 1.50 -B46 H4 C4 H4A 108.543 1.50 -B46 C4 C5 N9 121.021 1.99 -B46 C4 C5 C6 128.871 2.45 -B46 N9 C5 C6 110.107 1.50 -B46 C5 C6 C7 106.750 1.50 -B46 C5 C6 H6 127.017 1.50 -B46 C7 C6 H6 126.233 1.50 -B46 C6 C7 N8 107.017 1.50 -B46 C6 C7 C11 127.778 2.48 -B46 N8 C7 C11 125.205 3.00 -B46 C7 N8 N9 110.271 1.50 -B46 C7 N8 HN8 127.382 3.00 -B46 N9 N8 HN8 122.347 3.00 -B46 C5 N9 N8 105.854 1.50 -B46 C7 C11 C15 130.683 3.00 -B46 C7 C11 S12 121.309 3.00 -B46 C15 C11 S12 108.008 3.00 -B46 C11 S12 C13 108.008 3.00 -B46 S12 C13 N14 108.008 3.00 -B46 S12 C13 C22 123.432 3.00 -B46 N14 C13 C22 128.561 3.00 -B46 C13 N14 C15 107.115 1.65 -B46 C11 C15 N14 108.862 1.50 -B46 C11 C15 N16 130.094 3.00 -B46 N14 C15 N16 121.044 2.06 -B46 C15 N16 C21 118.920 2.06 -B46 C15 N16 C17 118.920 2.06 -B46 C21 N16 C17 113.614 1.50 -B46 N16 C17 C18 109.711 1.50 -B46 N16 C17 H17 109.547 1.50 -B46 N16 C17 H17A 109.547 1.50 -B46 C18 C17 H17 109.818 1.50 -B46 C18 C17 H17A 109.818 1.50 -B46 H17 C17 H17A 108.201 1.50 -B46 C17 C18 C19 110.880 1.50 -B46 C17 C18 H18 109.462 1.50 -B46 C17 C18 H18A 109.462 1.50 -B46 C19 C18 H18 109.453 1.50 -B46 C19 C18 H18A 109.453 1.50 -B46 H18 C18 H18A 108.022 1.50 -B46 C18 C19 C20 110.168 1.50 -B46 C18 C19 H19 109.613 1.50 -B46 C18 C19 H19A 109.613 1.50 -B46 C20 C19 H19 109.613 1.50 -B46 C20 C19 H19A 109.613 1.50 -B46 H19 C19 H19A 108.036 1.50 -B46 C19 C20 C21 110.880 1.50 -B46 C19 C20 H20 109.453 1.50 -B46 C19 C20 H20A 109.453 1.50 -B46 C21 C20 H20 109.462 1.50 -B46 C21 C20 H20A 109.462 1.50 -B46 H20 C20 H20A 108.022 1.50 -B46 N16 C21 C20 109.711 1.50 -B46 N16 C21 H21 109.547 1.50 -B46 N16 C21 H21A 109.547 1.50 -B46 C20 C21 H21 109.818 1.50 -B46 C20 C21 H21A 109.818 1.50 -B46 H21 C21 H21A 108.201 1.50 -B46 C13 C22 C27 121.050 2.51 -B46 C13 C22 C23 121.113 1.50 -B46 C27 C22 C23 117.837 1.50 -B46 C22 C23 C24 120.425 1.50 -B46 C22 C23 H23 119.449 1.50 -B46 C24 C23 H23 120.126 1.50 -B46 C23 C24 C25 118.856 1.50 -B46 C23 C24 H24 120.485 1.50 -B46 C25 C24 H24 120.659 1.50 -B46 C24 C25 N26 123.203 1.50 -B46 C24 C25 H25 118.626 1.50 -B46 N26 C25 H25 118.171 1.50 -B46 C25 N26 C27 116.952 1.50 -B46 C22 C27 N26 122.727 1.50 -B46 C22 C27 H27 118.718 1.50 -B46 N26 C27 H27 118.555 1.50 -B46 C2 O28 C29 116.852 2.05 -B46 O28 C29 C30 109.080 1.65 -B46 O28 C29 H29 109.875 1.50 -B46 O28 C29 H29A 109.875 1.50 -B46 C30 C29 H29 109.570 1.50 -B46 C30 C29 H29A 109.570 1.50 -B46 H29 C29 H29A 108.277 1.50 -B46 C29 C30 C31 177.445 1.50 -B46 C30 C31 H31 179.396 1.50 +B46 O1 C2 O28 125.105 1.72 +B46 O1 C2 N3 124.682 1.50 +B46 O28 C2 N3 110.213 1.50 +B46 C2 N3 C4 121.629 1.50 +B46 C2 N3 HN3 119.303 1.50 +B46 C4 N3 HN3 119.067 1.50 +B46 N3 C4 C5 112.254 1.50 +B46 N3 C4 H4 108.390 1.50 +B46 N3 C4 H4A 108.390 1.50 +B46 C5 C4 H4 108.968 1.50 +B46 C5 C4 H4A 108.968 1.50 +B46 H4 C4 H4A 108.194 1.50 +B46 C4 C5 N9 119.278 3.00 +B46 C4 C5 C6 131.442 3.00 +B46 N9 C5 C6 109.280 2.42 +B46 C5 C6 C7 108.459 3.00 +B46 C5 C6 H6 126.251 1.50 +B46 C7 C6 H6 125.290 1.50 +B46 C6 C7 N8 106.128 1.50 +B46 C6 C7 C11 130.553 3.00 +B46 N8 C7 C11 123.318 3.00 +B46 C7 N8 N9 110.851 1.50 +B46 C7 N8 HN8 127.430 3.00 +B46 N9 N8 HN8 121.719 3.00 +B46 C5 N9 N8 105.282 3.00 +B46 C7 C11 C15 128.575 3.00 +B46 C7 C11 S12 120.676 3.00 +B46 C15 C11 S12 110.749 3.00 +B46 C11 S12 C13 96.080 1.50 +B46 S12 C13 N14 114.364 1.50 +B46 S12 C13 C22 122.119 1.89 +B46 N14 C13 C22 123.517 1.50 +B46 C13 N14 C15 107.717 2.48 +B46 C11 C15 N14 111.090 3.00 +B46 C11 C15 N16 128.168 3.00 +B46 N14 C15 N16 120.742 1.50 +B46 C15 N16 C21 121.961 1.68 +B46 C15 N16 C17 121.961 1.68 +B46 C21 N16 C17 116.078 3.00 +B46 N16 C17 C18 109.945 1.50 +B46 N16 C17 H17 109.371 1.50 +B46 N16 C17 H17A 109.371 1.50 +B46 C18 C17 H17 109.596 1.50 +B46 C18 C17 H17A 109.596 1.50 +B46 H17 C17 H17A 108.102 1.50 +B46 C17 C18 C19 111.215 1.50 +B46 C17 C18 H18 109.390 1.50 +B46 C17 C18 H18A 109.390 1.50 +B46 C19 C18 H18 109.441 1.50 +B46 C19 C18 H18A 109.441 1.50 +B46 H18 C18 H18A 107.996 1.76 +B46 C18 C19 C20 110.188 1.50 +B46 C18 C19 H19 109.593 1.50 +B46 C18 C19 H19A 109.593 1.50 +B46 C20 C19 H19 109.593 1.50 +B46 C20 C19 H19A 109.593 1.50 +B46 H19 C19 H19A 108.037 1.50 +B46 C19 C20 C21 111.215 1.50 +B46 C19 C20 H20 109.441 1.50 +B46 C19 C20 H20A 109.441 1.50 +B46 C21 C20 H20 109.390 1.50 +B46 C21 C20 H20A 109.390 1.50 +B46 H20 C20 H20A 107.996 1.76 +B46 N16 C21 C20 109.945 1.50 +B46 N16 C21 H21 109.371 1.50 +B46 N16 C21 H21A 109.371 1.50 +B46 C20 C21 H21 109.596 1.50 +B46 C20 C21 H21A 109.596 1.50 +B46 H21 C21 H21A 108.102 1.50 +B46 C13 C22 C27 120.847 1.50 +B46 C13 C22 C23 121.317 1.87 +B46 C27 C22 C23 117.837 1.50 +B46 C22 C23 C24 119.131 1.50 +B46 C22 C23 H23 120.526 1.50 +B46 C24 C23 H23 120.342 1.50 +B46 C23 C24 C25 118.925 1.50 +B46 C23 C24 H24 120.490 1.50 +B46 C25 C24 H24 120.586 1.50 +B46 C24 C25 N26 123.083 2.84 +B46 C24 C25 H25 118.673 1.50 +B46 N26 C25 H25 118.245 1.50 +B46 C25 N26 C27 117.230 1.50 +B46 C22 C27 N26 123.786 1.50 +B46 C22 C27 H27 118.155 1.50 +B46 N26 C27 H27 118.067 1.50 +B46 C2 O28 C29 114.856 1.50 +B46 O28 C29 C30 109.601 3.00 +B46 O28 C29 H29 109.183 2.54 +B46 O28 C29 H29A 109.183 2.54 +B46 C30 C29 H29 109.724 1.50 +B46 C30 C29 H29A 109.724 1.50 +B46 H29 C29 H29A 108.267 1.56 +B46 C29 C30 C31 180.000 3.00 +B46 C30 C31 H31 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -249,98 +308,131 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B46 const_sp2_sp2_9 N14 C13 S12 C11 0.000 5.0 2 -B46 const_sp2_sp2_7 S12 C13 N14 C15 0.000 5.0 2 -B46 sp2_sp2_11 S12 C13 C22 C27 180.000 5.0 2 -B46 const_sp2_sp2_5 C11 C15 N14 C13 0.000 5.0 2 -B46 sp2_sp2_15 C11 C15 N16 C21 180.000 5.0 2 -B46 sp2_sp3_22 C15 N16 C17 C18 180.000 10.0 6 -B46 sp2_sp3_4 C15 N16 C21 C20 180.000 10.0 6 -B46 sp3_sp3_28 N16 C17 C18 C19 60.000 10.0 3 -B46 sp3_sp3_19 C17 C18 C19 C20 -60.000 10.0 3 -B46 sp3_sp3_10 C18 C19 C20 C21 60.000 10.0 3 -B46 sp3_sp3_1 C19 C20 C21 N16 -60.000 10.0 3 -B46 sp2_sp2_5 O1 C2 N3 C4 0.000 5.0 2 -B46 sp2_sp2_1 O1 C2 O28 C29 180.000 5.0 2 -B46 const_47 C13 C22 C23 C24 180.000 10.0 2 -B46 const_13 C13 C22 C27 N26 180.000 10.0 2 -B46 const_23 C22 C23 C24 C25 0.000 10.0 2 -B46 const_19 C23 C24 C25 N26 0.000 10.0 2 -B46 const_17 C24 C25 N26 C27 0.000 10.0 2 -B46 const_15 C22 C27 N26 C25 0.000 10.0 2 -B46 sp3_sp3_37 C30 C29 O28 C2 180.000 10.0 3 -B46 sp3_sp3_40 C31 C30 C29 O28 180.000 10.0 3 -B46 other_tor_1 C29 C30 C31 H31 180.000 10.0 1 -B46 sp2_sp3_8 C2 N3 C4 C5 120.000 10.0 6 -B46 sp2_sp3_14 N9 C5 C4 N3 -90.000 10.0 6 -B46 const_41 C4 C5 C6 C7 180.000 10.0 2 -B46 const_28 C4 C5 N9 N8 180.000 10.0 2 -B46 const_35 C5 C6 C7 N8 0.000 10.0 2 -B46 const_31 C6 C7 N8 N9 0.000 10.0 2 -B46 sp2_sp2_7 C15 C11 C7 C6 180.000 5.0 2 -B46 const_29 C7 N8 N9 C5 0.000 10.0 2 -B46 const_44 C7 C11 S12 C13 180.000 10.0 2 -B46 const_sp2_sp2_3 C7 C11 C15 N14 180.000 5.0 2 +B46 const_0 N14 C13 S12 C11 0.000 0.0 1 +B46 const_1 S12 C13 N14 C15 0.000 0.0 1 +B46 sp2_sp2_1 S12 C13 C22 C27 180.000 5.0 2 +B46 const_2 C11 C15 N14 C13 0.000 0.0 1 +B46 sp2_sp2_2 C11 C15 N16 C21 180.000 5.0 2 +B46 sp2_sp3_1 C15 N16 C17 C18 180.000 20.0 6 +B46 sp2_sp3_2 C15 N16 C21 C20 180.000 20.0 6 +B46 sp3_sp3_1 N16 C17 C18 C19 60.000 10.0 3 +B46 sp3_sp3_2 C17 C18 C19 C20 -60.000 10.0 3 +B46 sp3_sp3_3 C18 C19 C20 C21 60.000 10.0 3 +B46 sp3_sp3_4 C19 C20 C21 N16 -60.000 10.0 3 +B46 sp2_sp2_3 O1 C2 N3 C4 0.000 5.0 2 +B46 sp2_sp2_4 O1 C2 O28 C29 180.000 5.0 2 +B46 const_3 C13 C22 C23 C24 180.000 0.0 1 +B46 const_4 C13 C22 C27 N26 180.000 0.0 1 +B46 const_5 C22 C23 C24 C25 0.000 0.0 1 +B46 const_6 C23 C24 C25 N26 0.000 0.0 1 +B46 const_7 C24 C25 N26 C27 0.000 0.0 1 +B46 const_8 C22 C27 N26 C25 0.000 0.0 1 +B46 sp2_sp3_3 C30 C29 O28 C2 180.000 20.0 3 +B46 sp2_sp3_4 C2 N3 C4 C5 120.000 20.0 6 +B46 sp2_sp3_5 N9 C5 C4 N3 -90.000 20.0 6 +B46 const_9 C4 C5 C6 C7 180.000 0.0 1 +B46 const_10 C4 C5 N9 N8 180.000 0.0 1 +B46 const_11 C5 C6 C7 N8 0.000 0.0 1 +B46 const_12 C6 C7 N8 N9 0.000 0.0 1 +B46 sp2_sp2_5 C15 C11 C7 C6 180.000 5.0 2 +B46 const_13 C7 N8 N9 C5 0.000 0.0 1 +B46 const_14 C7 C11 S12 C13 180.000 0.0 1 +B46 const_15 C7 C11 C15 N14 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -B46 plan-1 C11 0.020 -B46 plan-1 C13 0.020 -B46 plan-1 C15 0.020 -B46 plan-1 C22 0.020 -B46 plan-1 C7 0.020 -B46 plan-1 N14 0.020 -B46 plan-1 N16 0.020 -B46 plan-1 S12 0.020 -B46 plan-2 C13 0.020 -B46 plan-2 C22 0.020 -B46 plan-2 C23 0.020 -B46 plan-2 C24 0.020 -B46 plan-2 C25 0.020 -B46 plan-2 C27 0.020 -B46 plan-2 H23 0.020 -B46 plan-2 H24 0.020 -B46 plan-2 H25 0.020 -B46 plan-2 H27 0.020 -B46 plan-2 N26 0.020 -B46 plan-3 C11 0.020 -B46 plan-3 C4 0.020 -B46 plan-3 C5 0.020 -B46 plan-3 C6 0.020 -B46 plan-3 C7 0.020 -B46 plan-3 H6 0.020 -B46 plan-3 HN8 0.020 -B46 plan-3 N8 0.020 -B46 plan-3 N9 0.020 -B46 plan-4 C2 0.020 -B46 plan-4 N3 0.020 -B46 plan-4 O1 0.020 -B46 plan-4 O28 0.020 -B46 plan-5 C2 0.020 -B46 plan-5 C4 0.020 -B46 plan-5 HN3 0.020 -B46 plan-5 N3 0.020 +B46 plan-1 C11 0.020 +B46 plan-1 C13 0.020 +B46 plan-1 C15 0.020 +B46 plan-1 C22 0.020 +B46 plan-1 C7 0.020 +B46 plan-1 N14 0.020 +B46 plan-1 N16 0.020 +B46 plan-1 S12 0.020 +B46 plan-2 C13 0.020 +B46 plan-2 C22 0.020 +B46 plan-2 C23 0.020 +B46 plan-2 C24 0.020 +B46 plan-2 C25 0.020 +B46 plan-2 C27 0.020 +B46 plan-2 H23 0.020 +B46 plan-2 H24 0.020 +B46 plan-2 H25 0.020 +B46 plan-2 H27 0.020 +B46 plan-2 N26 0.020 +B46 plan-3 C11 0.020 +B46 plan-3 C4 0.020 +B46 plan-3 C5 0.020 +B46 plan-3 C6 0.020 +B46 plan-3 C7 0.020 +B46 plan-3 H6 0.020 +B46 plan-3 HN8 0.020 +B46 plan-3 N8 0.020 +B46 plan-3 N9 0.020 +B46 plan-4 C2 0.020 +B46 plan-4 N3 0.020 +B46 plan-4 O1 0.020 +B46 plan-4 O28 0.020 +B46 plan-5 C2 0.020 +B46 plan-5 C4 0.020 +B46 plan-5 HN3 0.020 +B46 plan-5 N3 0.020 +B46 plan-6 C15 0.020 +B46 plan-6 C17 0.020 +B46 plan-6 C21 0.020 +B46 plan-6 N16 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B46 ring-1 C11 YES +B46 ring-1 S12 YES +B46 ring-1 C13 YES +B46 ring-1 N14 YES +B46 ring-1 C15 YES +B46 ring-2 N16 NO +B46 ring-2 C17 NO +B46 ring-2 C18 NO +B46 ring-2 C19 NO +B46 ring-2 C20 NO +B46 ring-2 C21 NO +B46 ring-3 C22 YES +B46 ring-3 C23 YES +B46 ring-3 C24 YES +B46 ring-3 C25 YES +B46 ring-3 N26 YES +B46 ring-3 C27 YES +B46 ring-4 C5 YES +B46 ring-4 C6 YES +B46 ring-4 C7 YES +B46 ring-4 N8 YES +B46 ring-4 N9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -B46 SMILES ACDLabs 10.04 O=C(OCC#C)NCc4nnc(c1sc(nc1N2CCCCC2)c3cnccc3)c4 -B46 SMILES_CANONICAL CACTVS 3.341 O=C(NCc1cc([nH]n1)c2sc(nc2N3CCCCC3)c4cccnc4)OCC#C -B46 SMILES CACTVS 3.341 O=C(NCc1cc([nH]n1)c2sc(nc2N3CCCCC3)c4cccnc4)OCC#C -B46 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C#CCOC(=O)NCc1cc([nH]n1)c2c(nc(s2)c3cccnc3)N4CCCCC4 -B46 SMILES "OpenEye OEToolkits" 1.5.0 C#CCOC(=O)NCc1cc([nH]n1)c2c(nc(s2)c3cccnc3)N4CCCCC4 -B46 InChI InChI 1.03 InChI=1S/C21H22N6O2S/c1-2-11-29-21(28)23-14-16-12-17(26-25-16)18-19(27-9-4-3-5-10-27)24-20(30-18)15-7-6-8-22-13-15/h1,6-8,12-13H,3-5,9-11,14H2,(H,23,28)(H,25,26) -B46 InChIKey InChI 1.03 DJDJEDRAXXHMHQ-UHFFFAOYSA-N +B46 SMILES ACDLabs 10.04 "O=C(OCC#C)NCc4nnc(c1sc(nc1N2CCCCC2)c3cnccc3)c4" +B46 SMILES_CANONICAL CACTVS 3.341 "O=C(NCc1cc([nH]n1)c2sc(nc2N3CCCCC3)c4cccnc4)OCC#C" +B46 SMILES CACTVS 3.341 "O=C(NCc1cc([nH]n1)c2sc(nc2N3CCCCC3)c4cccnc4)OCC#C" +B46 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C#CCOC(=O)NCc1cc([nH]n1)c2c(nc(s2)c3cccnc3)N4CCCCC4" +B46 SMILES "OpenEye OEToolkits" 1.5.0 "C#CCOC(=O)NCc1cc([nH]n1)c2c(nc(s2)c3cccnc3)N4CCCCC4" +B46 InChI InChI 1.03 "InChI=1S/C21H22N6O2S/c1-2-11-29-21(28)23-14-16-12-17(26-25-16)18-19(27-9-4-3-5-10-27)24-20(30-18)15-7-6-8-22-13-15/h1,6-8,12-13H,3-5,9-11,14H2,(H,23,28)(H,25,26)" +B46 InChIKey InChI 1.03 DJDJEDRAXXHMHQ-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -B46 acedrg 243 "dictionary generator" -B46 acedrg_database 11 "data source" -B46 rdkit 2017.03.2 "Chemoinformatics tool" -B46 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B46 acedrg 326 "dictionary generator" +B46 acedrg_database 12 "data source" +B46 rdkit 2023.03.3 "Chemoinformatics tool" +B46 servalcat 0.4.120 'optimization tool' diff --git a/b/B4Y.cif b/b/B4Y.cif index 925730642..15baff1b6 100644 --- a/b/B4Y.cif +++ b/b/B4Y.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,167 +7,241 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -B4Y B4Y (2R)-N-(3-cyanophenyl)-2-(3-{[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl}phenyl)pyrrolidine-1-carboxamide NON-POLYMER 67 37 . -# +B4Y B4Y "(2R)-N-(3-cyanophenyl)-2-(3-{[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl}phenyl)pyrrolidine-1-carboxamide" NON-POLYMER 67 37 . + data_comp_B4Y -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B4Y N1 N NRD5 0 -17.655 -7.844 40.467 -B4Y C2 C CR5 0 -16.494 -8.461 40.783 -B4Y S3 S S2 0 -16.802 -10.001 41.393 -B4Y C4 C CR56 0 -18.458 -9.919 41.258 -B4Y C5 C CR56 0 -18.765 -8.642 40.729 -B4Y C6 C CH2 0 -20.184 -8.232 40.474 -B4Y C7 C CH2 0 -21.134 -9.167 41.234 -B4Y C8 C CH1 0 -20.785 -10.643 40.998 -B4Y C9 C CH2 0 -19.425 -10.972 41.628 -B4Y N10 N NT 0 -21.825 -11.621 41.391 -B4Y C11 C CH1 0 -12.601 -4.161 43.282 -B4Y C12 C CR6 0 -12.264 -5.365 42.416 -B4Y C13 C CR16 0 -10.974 -5.548 41.919 -B4Y C14 C CR16 0 -10.676 -6.645 41.122 -B4Y C15 C CR16 0 -11.661 -7.565 40.811 -B4Y C16 C CR6 0 -12.958 -7.398 41.295 -B4Y C17 C CR16 0 -13.251 -6.295 42.096 -B4Y C18 C C 0 -14.009 -8.394 40.952 -B4Y N19 N NH1 0 -15.243 -7.892 40.626 -B4Y O20 O O 0 -13.748 -9.587 40.932 -B4Y C21 C CH2 0 -10.721 -3.497 44.643 -B4Y C22 C CH2 0 -11.023 -2.345 43.715 -B4Y N23 N NR5 0 -12.038 -2.883 42.795 -B4Y C24 C C 0 -12.462 -2.302 41.644 -B4Y N25 N NH1 0 -11.814 -1.168 41.254 -B4Y O26 O O 0 -13.385 -2.798 40.990 -B4Y C27 C CR6 0 -12.416 0.031 40.813 -B4Y C28 C CR16 0 -11.879 0.674 39.699 -B4Y C29 C CR6 0 -12.458 1.859 39.240 -B4Y C30 C CR16 0 -13.566 2.405 39.879 -B4Y C31 C CR16 0 -14.096 1.762 40.982 -B4Y C32 C CR16 0 -13.533 0.581 41.455 -B4Y C33 C CSP 0 -11.894 2.517 38.090 -B4Y N34 N NSP 0 -11.382 3.038 37.202 -B4Y C35 C CH2 0 -12.041 -4.256 44.714 -B4Y C36 C CH3 0 -22.386 -11.429 42.731 -B4Y C37 C CH3 0 -22.900 -11.769 40.407 -B4Y H1 H H 0 -20.376 -8.271 39.512 -B4Y H2 H H 0 -20.322 -7.305 40.768 -B4Y H3 H H 0 -22.049 -9.000 40.943 -B4Y H4 H H 0 -21.081 -8.968 42.186 -B4Y H5 H H 0 -20.678 -10.750 40.026 -B4Y H6 H H 0 -19.512 -11.021 42.600 -B4Y H7 H H 0 -19.116 -11.843 41.304 -B4Y H9 H H 0 -13.589 -4.068 43.338 -B4Y H10 H H 0 -10.299 -4.924 42.126 -B4Y H11 H H 0 -9.798 -6.762 40.793 -B4Y H12 H H 0 -11.453 -8.307 40.271 -B4Y H13 H H 0 -14.123 -6.177 42.422 -B4Y H14 H H 0 -15.270 -7.103 40.250 -B4Y H15 H H 0 -10.453 -3.171 45.528 -B4Y H16 H H 0 -10.006 -4.060 44.283 -B4Y H17 H H 0 -10.218 -2.070 43.231 -B4Y H18 H H 0 -11.374 -1.575 44.210 -B4Y H19 H H 0 -10.939 -1.201 41.227 -B4Y H20 H H 0 -11.128 0.309 39.261 -B4Y H21 H H 0 -13.953 3.204 39.567 -B4Y H22 H H 0 -14.842 2.124 41.417 -B4Y H23 H H 0 -13.903 0.151 42.208 -B4Y H24 H H 0 -11.896 -5.193 44.976 -B4Y H25 H H 0 -12.654 -3.837 45.358 -B4Y H26 H H 0 -21.676 -11.212 43.365 -B4Y H27 H H 0 -22.830 -12.251 43.014 -B4Y H28 H H 0 -23.037 -10.700 42.715 -B4Y H29 H H 0 -23.328 -10.903 40.259 -B4Y H30 H H 0 -23.564 -12.406 40.736 -B4Y H31 H H 0 -22.530 -12.096 39.564 +B4Y N1 N1 N N20 0 -3.603 0.108 -0.209 +B4Y C2 C1 C CR5 0 -3.231 0.128 1.046 +B4Y S3 S1 S S2 0 -4.507 -0.396 2.084 +B4Y C4 C2 C CR56 0 -5.624 -0.646 0.794 +B4Y C5 C3 C CR56 0 -4.913 -0.296 -0.376 +B4Y C6 C4 C CH2 0 -5.574 -0.397 -1.713 +B4Y C7 C5 C CH2 0 -7.102 -0.462 -1.583 +B4Y C8 C6 C CH1 0 -7.588 -1.479 -0.550 +B4Y C9 C7 C CH2 0 -7.053 -1.104 0.847 +B4Y N10 N2 N N30 0 -9.062 -1.829 -0.496 +B4Y C11 C8 C CH1 0 3.753 2.777 0.396 +B4Y C12 C9 C CR6 0 2.745 1.965 1.198 +B4Y C13 C10 C CR16 0 3.078 1.320 2.386 +B4Y C14 C11 C CR16 0 2.126 0.588 3.078 +B4Y C15 C12 C CR16 0 0.837 0.476 2.596 +B4Y C16 C13 C CR6 0 0.469 1.090 1.398 +B4Y C17 C14 C CR16 0 1.443 1.830 0.725 +B4Y C18 C15 C C 0 -0.904 1.023 0.797 +B4Y N19 N3 N NH1 0 -1.969 0.480 1.524 +B4Y O20 O1 O O 0 -1.121 1.431 -0.334 +B4Y C21 C16 C CH2 0 5.603 4.313 0.717 +B4Y C22 C17 C CH2 0 6.167 2.916 0.703 +B4Y N23 N4 N NH0 0 5.058 2.105 0.158 +B4Y C24 C18 C C 0 5.130 0.932 -0.540 +B4Y N25 N5 N NH1 0 6.318 0.216 -0.510 +B4Y O26 O2 O O 0 4.135 0.486 -1.125 +B4Y C27 C19 C CR6 0 6.547 -1.159 -0.792 +B4Y C28 C20 C CR16 0 7.853 -1.506 -1.135 +B4Y C29 C21 C CR6 0 8.166 -2.827 -1.440 +B4Y C30 C22 C CR16 0 7.191 -3.814 -1.424 +B4Y C31 C23 C CR16 0 5.896 -3.467 -1.097 +B4Y C32 C24 C CR16 0 5.565 -2.155 -0.799 +B4Y C33 C25 C CSP 0 9.524 -3.167 -1.778 +B4Y N34 N6 N NSP 0 10.602 -3.436 -2.047 +B4Y C35 C26 C CH2 0 4.140 4.100 1.089 +B4Y C36 C27 C CH3 0 -10.066 -0.717 -0.547 +B4Y C37 C28 C CH3 0 -9.484 -2.959 -1.377 +B4Y H1 H1 H H 0 -5.248 -1.199 -2.181 +B4Y H2 H2 H H 0 -5.322 0.378 -2.264 +B4Y H3 H3 H H 0 -7.434 0.434 -1.343 +B4Y H4 H4 H H 0 -7.485 -0.693 -2.459 +B4Y H5 H5 H H 0 -7.129 -2.328 -0.785 +B4Y H6 H6 H H 0 -7.605 -0.391 1.230 +B4Y H7 H7 H H 0 -7.121 -1.882 1.440 +B4Y H9 H9 H H 0 3.360 3.003 -0.490 +B4Y H10 H10 H H 0 3.954 1.396 2.730 +B4Y H11 H11 H H 0 2.362 0.161 3.888 +B4Y H12 H12 H H 0 0.209 -0.033 3.077 +B4Y H13 H13 H H 0 1.215 2.257 -0.082 +B4Y H14 H14 H H 0 -1.894 0.370 2.362 +B4Y H15 H15 H H 0 5.687 4.738 -0.168 +B4Y H16 H16 H H 0 6.061 4.871 1.386 +B4Y H17 H17 H H 0 6.960 2.867 0.125 +B4Y H18 H18 H H 0 6.412 2.618 1.609 +B4Y H19 H19 H H 0 7.031 0.670 -0.301 +B4Y H20 H20 H H 0 8.527 -0.845 -1.149 +B4Y H21 H21 H H 0 7.406 -4.708 -1.632 +B4Y H22 H22 H H 0 5.224 -4.130 -1.083 +B4Y H23 H23 H H 0 4.679 -1.942 -0.567 +B4Y H24 H24 H H 0 4.031 4.037 2.067 +B4Y H25 H25 H H 0 3.582 4.842 0.756 +B4Y H26 H26 H H 0 -9.784 0.015 0.033 +B4Y H27 H27 H H 0 -10.935 -1.038 -0.237 +B4Y H28 H28 H H 0 -10.160 -0.376 -1.458 +B4Y H29 H29 H H 0 -10.403 -3.224 -1.176 +B4Y H30 H30 H H 0 -8.908 -3.733 -1.233 +B4Y H31 H31 H H 0 -9.425 -2.694 -2.315 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B4Y N1 N[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N){2|C<4>,2|H<1>} +B4Y C2 C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(NCH){2|C<4>} +B4Y S3 S[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]N){2|C<4>,2|H<1>} +B4Y C4 C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6]HH)(S[5a]C[5a]){1|C<4>,2|N<3>,3|H<1>} +B4Y C5 C[5a,6](C[5a,6]S[5a]C[6])(C[6]C[6]HH)(N[5a]C[5a]){1|C<4>,1|N<3>,4|H<1>} +B4Y C6 C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|S<2>} +B4Y C7 C[6](C[6]C[5a,6]HH)(C[6]C[6]HN)(H)2{1|C<3>,1|N<2>,2|H<1>} +B4Y C8 C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(NCC)(H){1|C<3>,1|S<2>,2|H<1>} +B4Y C9 C[6](C[5a,6]C[5a,6]S[5a])(C[6]C[6]HN)(H)2{1|C<3>,1|C<4>,1|N<2>,2|H<1>} +B4Y N10 N(C[6]C[6]2H)(CH3)2 +B4Y C11 C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){2|C<3>,6|H<1>} +B4Y C12 C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<4>,3|C<3>,3|H<1>} +B4Y C13 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>,3|H<1>} +B4Y C14 C[6a](C[6a]C[6a]H)2(H){1|C<4>,2|C<3>} +B4Y C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +B4Y C16 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,1|C<4>,1|H<1>} +B4Y C17 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|N<3>,3|H<1>} +B4Y C18 C(C[6a]C[6a]2)(NC[5a]H)(O) +B4Y N19 N(C[5a]N[5a]S[5a])(CC[6a]O)(H) +B4Y O20 O(CC[6a]N) +B4Y C21 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|H<1>,2|C<3>} +B4Y C22 C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>} +B4Y N23 N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CNO){2|C<3>,4|H<1>} +B4Y C24 C(N[5]C[5]2)(NC[6a]H)(O) +B4Y N25 N(C[6a]C[6a]2)(CN[5]O)(H) +B4Y O26 O(CN[5]N) +B4Y C27 C[6a](C[6a]C[6a]H)2(NCH){1|C<2>,1|C<3>,1|H<1>} +B4Y C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +B4Y C29 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|H<1>,1|N<3>} +B4Y C30 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +B4Y C31 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|N<3>} +B4Y C32 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +B4Y C33 C(C[6a]C[6a]2)(N) +B4Y N34 N(CC[6a]) +B4Y C35 C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(H)2{2|H<1>,3|C<3>} +B4Y C36 C(NC[6]C)(H)3 +B4Y C37 C(NC[6]C)(H)3 +B4Y H1 H(C[6]C[5a,6]C[6]H) +B4Y H2 H(C[6]C[5a,6]C[6]H) +B4Y H3 H(C[6]C[6]2H) +B4Y H4 H(C[6]C[6]2H) +B4Y H5 H(C[6]C[6]2N) +B4Y H6 H(C[6]C[5a,6]C[6]H) +B4Y H7 H(C[6]C[5a,6]C[6]H) +B4Y H9 H(C[5]C[6a]C[5]N[5]) +B4Y H10 H(C[6a]C[6a]2) +B4Y H11 H(C[6a]C[6a]2) +B4Y H12 H(C[6a]C[6a]2) +B4Y H13 H(C[6a]C[6a]2) +B4Y H14 H(NC[5a]C) +B4Y H15 H(C[5]C[5]2H) +B4Y H16 H(C[5]C[5]2H) +B4Y H17 H(C[5]C[5]N[5]H) +B4Y H18 H(C[5]C[5]N[5]H) +B4Y H19 H(NC[6a]C) +B4Y H20 H(C[6a]C[6a]2) +B4Y H21 H(C[6a]C[6a]2) +B4Y H22 H(C[6a]C[6a]2) +B4Y H23 H(C[6a]C[6a]2) +B4Y H24 H(C[5]C[5]2H) +B4Y H25 H(C[5]C[5]2H) +B4Y H26 H(CHHN) +B4Y H27 H(CHHN) +B4Y H28 H(CHHN) +B4Y H29 H(CHHN) +B4Y H30 H(CHHN) +B4Y H31 H(CHHN) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B4Y C30 C31 DOUBLE y 1.379 0.0100 1.379 0.0100 -B4Y C31 C32 SINGLE y 1.387 0.0100 1.387 0.0100 -B4Y C29 C30 SINGLE y 1.388 0.0100 1.388 0.0100 -B4Y C14 C15 SINGLE y 1.382 0.0100 1.382 0.0100 -B4Y C15 C16 DOUBLE y 1.390 0.0100 1.390 0.0100 -B4Y C27 C32 DOUBLE y 1.396 0.0100 1.396 0.0100 -B4Y C29 C33 SINGLE n 1.440 0.0100 1.440 0.0100 -B4Y C28 C29 DOUBLE y 1.393 0.0100 1.393 0.0100 -B4Y C33 N34 TRIPLE n 1.149 0.0200 1.149 0.0200 -B4Y C13 C14 DOUBLE y 1.386 0.0100 1.386 0.0100 -B4Y C18 O20 DOUBLE n 1.221 0.0100 1.221 0.0100 -B4Y C18 N19 SINGLE n 1.360 0.0157 1.360 0.0157 -B4Y C16 C18 SINGLE n 1.485 0.0100 1.485 0.0100 -B4Y C2 N19 SINGLE n 1.367 0.0190 1.367 0.0190 -B4Y C16 C17 SINGLE y 1.389 0.0100 1.389 0.0100 -B4Y C27 C28 SINGLE y 1.390 0.0100 1.390 0.0100 -B4Y N25 C27 SINGLE n 1.412 0.0100 1.412 0.0100 -B4Y C24 O26 DOUBLE n 1.231 0.0162 1.231 0.0162 -B4Y C2 S3 SINGLE y 1.695 0.0200 1.695 0.0200 -B4Y N1 C2 DOUBLE y 1.328 0.0200 1.328 0.0200 -B4Y S3 C4 SINGLE y 1.695 0.0200 1.695 0.0200 -B4Y N1 C5 SINGLE y 1.384 0.0100 1.384 0.0100 -B4Y C12 C13 SINGLE y 1.390 0.0100 1.390 0.0100 -B4Y C4 C5 DOUBLE y 1.409 0.0200 1.409 0.0200 -B4Y C4 C9 SINGLE n 1.476 0.0100 1.476 0.0100 -B4Y C5 C6 SINGLE n 1.495 0.0100 1.495 0.0100 -B4Y C8 C9 SINGLE n 1.529 0.0144 1.529 0.0144 -B4Y C8 N10 SINGLE n 1.473 0.0116 1.473 0.0116 -B4Y C7 C8 SINGLE n 1.532 0.0100 1.532 0.0100 -B4Y C6 C7 SINGLE n 1.530 0.0102 1.530 0.0102 -B4Y C12 C17 DOUBLE y 1.388 0.0100 1.388 0.0100 -B4Y N10 C37 SINGLE n 1.461 0.0113 1.461 0.0113 -B4Y C24 N25 SINGLE n 1.351 0.0200 1.351 0.0200 -B4Y N23 C24 SINGLE n 1.324 0.0200 1.324 0.0200 -B4Y N10 C36 SINGLE n 1.461 0.0113 1.461 0.0113 -B4Y C11 C12 SINGLE n 1.518 0.0100 1.518 0.0100 -B4Y C11 N23 SINGLE n 1.474 0.0103 1.474 0.0103 -B4Y C22 N23 SINGLE n 1.468 0.0100 1.468 0.0100 -B4Y C11 C35 SINGLE n 1.540 0.0100 1.540 0.0100 -B4Y C21 C22 SINGLE n 1.512 0.0163 1.512 0.0163 -B4Y C21 C35 SINGLE n 1.527 0.0100 1.527 0.0100 -B4Y C6 H1 SINGLE n 1.089 0.0100 0.982 0.0125 -B4Y C6 H2 SINGLE n 1.089 0.0100 0.982 0.0125 -B4Y C7 H3 SINGLE n 1.089 0.0100 0.974 0.0100 -B4Y C7 H4 SINGLE n 1.089 0.0100 0.974 0.0100 -B4Y C8 H5 SINGLE n 1.089 0.0100 0.984 0.0150 -B4Y C9 H6 SINGLE n 1.089 0.0100 0.979 0.0169 -B4Y C9 H7 SINGLE n 1.089 0.0100 0.979 0.0169 -B4Y C11 H9 SINGLE n 1.089 0.0100 0.994 0.0120 -B4Y C13 H10 SINGLE n 1.082 0.0130 0.944 0.0157 -B4Y C14 H11 SINGLE n 1.082 0.0130 0.945 0.0184 -B4Y C15 H12 SINGLE n 1.082 0.0130 0.941 0.0168 -B4Y C17 H13 SINGLE n 1.082 0.0130 0.938 0.0120 -B4Y N19 H14 SINGLE n 1.016 0.0100 0.873 0.0200 -B4Y C21 H15 SINGLE n 1.089 0.0100 0.980 0.0200 -B4Y C21 H16 SINGLE n 1.089 0.0100 0.980 0.0200 -B4Y C22 H17 SINGLE n 1.089 0.0100 0.980 0.0200 -B4Y C22 H18 SINGLE n 1.089 0.0100 0.980 0.0200 -B4Y N25 H19 SINGLE n 1.016 0.0100 0.877 0.0200 -B4Y C28 H20 SINGLE n 1.082 0.0130 0.943 0.0189 -B4Y C30 H21 SINGLE n 1.082 0.0130 0.941 0.0168 -B4Y C31 H22 SINGLE n 1.082 0.0130 0.937 0.0100 -B4Y C32 H23 SINGLE n 1.082 0.0130 0.943 0.0178 -B4Y C35 H24 SINGLE n 1.089 0.0100 0.983 0.0102 -B4Y C35 H25 SINGLE n 1.089 0.0100 0.983 0.0102 -B4Y C36 H26 SINGLE n 1.089 0.0100 0.977 0.0113 -B4Y C36 H27 SINGLE n 1.089 0.0100 0.977 0.0113 -B4Y C36 H28 SINGLE n 1.089 0.0100 0.977 0.0113 -B4Y C37 H29 SINGLE n 1.089 0.0100 0.977 0.0113 -B4Y C37 H30 SINGLE n 1.089 0.0100 0.977 0.0113 -B4Y C37 H31 SINGLE n 1.089 0.0100 0.977 0.0113 +B4Y C30 C31 DOUBLE y 1.381 0.0100 1.381 0.0100 +B4Y C31 C32 SINGLE y 1.385 0.0100 1.385 0.0100 +B4Y C29 C30 SINGLE y 1.389 0.0100 1.389 0.0100 +B4Y C14 C15 SINGLE y 1.381 0.0118 1.381 0.0118 +B4Y C15 C16 DOUBLE y 1.389 0.0120 1.389 0.0120 +B4Y C27 C32 DOUBLE y 1.394 0.0100 1.394 0.0100 +B4Y C29 C33 SINGLE n 1.441 0.0100 1.441 0.0100 +B4Y C28 C29 DOUBLE y 1.392 0.0100 1.392 0.0100 +B4Y C33 N34 TRIPLE n 1.143 0.0104 1.143 0.0104 +B4Y C13 C14 DOUBLE y 1.387 0.0101 1.387 0.0101 +B4Y C18 O20 DOUBLE n 1.220 0.0100 1.220 0.0100 +B4Y C18 N19 SINGLE n 1.370 0.0185 1.370 0.0185 +B4Y C16 C18 SINGLE n 1.489 0.0100 1.489 0.0100 +B4Y C2 N19 SINGLE n 1.375 0.0200 1.375 0.0200 +B4Y C16 C17 SINGLE y 1.392 0.0100 1.392 0.0100 +B4Y C27 C28 SINGLE y 1.391 0.0100 1.391 0.0100 +B4Y N25 C27 SINGLE n 1.412 0.0100 1.412 0.0100 +B4Y C24 O26 DOUBLE n 1.230 0.0152 1.230 0.0152 +B4Y C2 S3 SINGLE y 1.736 0.0149 1.736 0.0149 +B4Y N1 C2 DOUBLE y 1.303 0.0100 1.303 0.0100 +B4Y S3 C4 SINGLE y 1.731 0.0100 1.731 0.0100 +B4Y N1 C5 SINGLE y 1.350 0.0200 1.350 0.0200 +B4Y C12 C13 SINGLE y 1.391 0.0100 1.391 0.0100 +B4Y C4 C5 DOUBLE y 1.406 0.0180 1.406 0.0180 +B4Y C4 C9 SINGLE n 1.499 0.0100 1.499 0.0100 +B4Y C5 C6 SINGLE n 1.492 0.0100 1.492 0.0100 +B4Y C8 C9 SINGLE n 1.534 0.0100 1.534 0.0100 +B4Y C8 N10 SINGLE n 1.479 0.0144 1.479 0.0144 +B4Y C7 C8 SINGLE n 1.517 0.0100 1.517 0.0100 +B4Y C6 C7 SINGLE n 1.530 0.0100 1.530 0.0100 +B4Y C12 C17 DOUBLE y 1.390 0.0100 1.390 0.0100 +B4Y N10 C37 SINGLE n 1.461 0.0166 1.461 0.0166 +B4Y C24 N25 SINGLE n 1.359 0.0151 1.359 0.0151 +B4Y N23 C24 SINGLE n 1.343 0.0122 1.343 0.0122 +B4Y N10 C36 SINGLE n 1.461 0.0166 1.461 0.0166 +B4Y C11 C12 SINGLE n 1.515 0.0100 1.515 0.0100 +B4Y C11 N23 SINGLE n 1.475 0.0109 1.475 0.0109 +B4Y C22 N23 SINGLE n 1.472 0.0102 1.472 0.0102 +B4Y C11 C35 SINGLE n 1.538 0.0100 1.538 0.0100 +B4Y C21 C22 SINGLE n 1.515 0.0184 1.515 0.0184 +B4Y C21 C35 SINGLE n 1.526 0.0100 1.526 0.0100 +B4Y C6 H1 SINGLE n 1.092 0.0100 0.984 0.0200 +B4Y C6 H2 SINGLE n 1.092 0.0100 0.984 0.0200 +B4Y C7 H3 SINGLE n 1.092 0.0100 0.984 0.0200 +B4Y C7 H4 SINGLE n 1.092 0.0100 0.984 0.0200 +B4Y C8 H5 SINGLE n 1.092 0.0100 0.990 0.0200 +B4Y C9 H6 SINGLE n 1.092 0.0100 0.980 0.0111 +B4Y C9 H7 SINGLE n 1.092 0.0100 0.980 0.0111 +B4Y C11 H9 SINGLE n 1.092 0.0100 0.995 0.0103 +B4Y C13 H10 SINGLE n 1.085 0.0150 0.944 0.0146 +B4Y C14 H11 SINGLE n 1.085 0.0150 0.945 0.0197 +B4Y C15 H12 SINGLE n 1.085 0.0150 0.942 0.0169 +B4Y C17 H13 SINGLE n 1.085 0.0150 0.942 0.0133 +B4Y N19 H14 SINGLE n 1.013 0.0120 0.853 0.0200 +B4Y C21 H15 SINGLE n 1.092 0.0100 0.985 0.0200 +B4Y C21 H16 SINGLE n 1.092 0.0100 0.985 0.0200 +B4Y C22 H17 SINGLE n 1.092 0.0100 0.984 0.0200 +B4Y C22 H18 SINGLE n 1.092 0.0100 0.984 0.0200 +B4Y N25 H19 SINGLE n 1.013 0.0120 0.877 0.0200 +B4Y C28 H20 SINGLE n 1.085 0.0150 0.943 0.0181 +B4Y C30 H21 SINGLE n 1.085 0.0150 0.943 0.0163 +B4Y C31 H22 SINGLE n 1.085 0.0150 0.944 0.0135 +B4Y C32 H23 SINGLE n 1.085 0.0150 0.942 0.0189 +B4Y C35 H24 SINGLE n 1.092 0.0100 0.986 0.0100 +B4Y C35 H25 SINGLE n 1.092 0.0100 0.986 0.0100 +B4Y C36 H26 SINGLE n 1.092 0.0100 0.974 0.0200 +B4Y C36 H27 SINGLE n 1.092 0.0100 0.974 0.0200 +B4Y C36 H28 SINGLE n 1.092 0.0100 0.974 0.0200 +B4Y C37 H29 SINGLE n 1.092 0.0100 0.974 0.0200 +B4Y C37 H30 SINGLE n 1.092 0.0100 0.974 0.0200 +B4Y C37 H31 SINGLE n 1.092 0.0100 0.974 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -176,132 +249,133 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B4Y C2 N1 C5 106.974 1.50 -B4Y N19 C2 S3 122.974 3.00 -B4Y N19 C2 N1 128.974 3.00 -B4Y S3 C2 N1 108.052 3.00 -B4Y C2 S3 C4 108.052 3.00 -B4Y S3 C4 C5 108.052 3.00 -B4Y S3 C4 C9 124.130 3.00 -B4Y C5 C4 C9 127.817 2.35 -B4Y N1 C5 C4 108.870 2.33 -B4Y N1 C5 C6 125.945 1.50 -B4Y C4 C5 C6 125.186 2.35 -B4Y C5 C6 C7 108.123 1.50 -B4Y C5 C6 H1 109.819 1.50 -B4Y C5 C6 H2 109.819 1.50 -B4Y C7 C6 H1 109.779 1.50 -B4Y C7 C6 H2 109.779 1.50 -B4Y H1 C6 H2 107.380 2.72 -B4Y C8 C7 C6 111.123 1.86 -B4Y C8 C7 H3 109.341 1.50 -B4Y C8 C7 H4 109.341 1.50 -B4Y C6 C7 H3 109.137 1.50 -B4Y C6 C7 H4 109.137 1.50 -B4Y H3 C7 H4 107.866 1.50 -B4Y C9 C8 N10 111.865 2.42 -B4Y C9 C8 C7 111.124 1.57 -B4Y C9 C8 H5 108.170 1.50 -B4Y N10 C8 C7 114.485 2.28 -B4Y N10 C8 H5 106.228 1.50 -B4Y C7 C8 H5 107.655 1.50 -B4Y C4 C9 C8 109.233 1.61 -B4Y C4 C9 H6 109.983 1.50 -B4Y C4 C9 H7 109.983 1.50 -B4Y C8 C9 H6 109.360 1.50 -B4Y C8 C9 H7 109.360 1.50 -B4Y H6 C9 H7 108.071 1.50 -B4Y C8 N10 C37 113.219 1.66 -B4Y C8 N10 C36 113.219 1.66 -B4Y C37 N10 C36 110.179 1.50 -B4Y C12 C11 N23 113.649 3.00 -B4Y C12 C11 C35 113.360 1.50 -B4Y C12 C11 H9 109.385 1.50 -B4Y N23 C11 C35 101.678 1.50 -B4Y N23 C11 H9 108.831 1.50 -B4Y C35 C11 H9 108.847 1.50 -B4Y C13 C12 C17 119.044 1.50 -B4Y C13 C12 C11 120.549 2.26 -B4Y C17 C12 C11 120.407 1.59 -B4Y C14 C13 C12 120.729 1.50 -B4Y C14 C13 H10 119.679 1.50 -B4Y C12 C13 H10 119.592 1.50 -B4Y C15 C14 C13 120.483 1.50 -B4Y C15 C14 H11 119.796 1.50 -B4Y C13 C14 H11 119.721 1.50 -B4Y C14 C15 C16 120.412 1.50 -B4Y C14 C15 H12 119.719 1.50 -B4Y C16 C15 H12 119.868 1.50 -B4Y C15 C16 C18 120.667 2.14 -B4Y C15 C16 C17 119.266 1.50 -B4Y C18 C16 C17 120.067 2.89 -B4Y C16 C17 C12 120.066 1.53 -B4Y C16 C17 H13 119.990 1.50 -B4Y C12 C17 H13 119.944 1.50 -B4Y O20 C18 N19 122.627 1.50 -B4Y O20 C18 C16 121.114 1.50 -B4Y N19 C18 C16 116.259 1.50 -B4Y C18 N19 C2 124.630 2.96 -B4Y C18 N19 H14 118.536 1.72 -B4Y C2 N19 H14 116.833 2.70 -B4Y C22 C21 C35 103.361 1.50 -B4Y C22 C21 H15 110.793 1.50 -B4Y C22 C21 H16 110.793 1.50 -B4Y C35 C21 H15 111.005 1.50 -B4Y C35 C21 H16 111.005 1.50 -B4Y H15 C21 H16 108.899 1.50 -B4Y N23 C22 C21 103.334 1.50 -B4Y N23 C22 H17 111.006 1.50 -B4Y N23 C22 H18 111.006 1.50 -B4Y C21 C22 H17 111.171 1.50 -B4Y C21 C22 H18 111.171 1.50 -B4Y H17 C22 H18 108.998 1.50 -B4Y C24 N23 C11 123.905 3.00 -B4Y C24 N23 C22 123.941 2.62 -B4Y C11 N23 C22 112.154 1.66 -B4Y O26 C24 N25 124.189 1.57 -B4Y O26 C24 N23 120.688 1.50 -B4Y N25 C24 N23 115.123 1.50 -B4Y C27 N25 C24 126.207 2.45 -B4Y C27 N25 H19 116.991 1.50 -B4Y C24 N25 H19 116.802 1.50 -B4Y C32 C27 C28 119.677 1.50 -B4Y C32 C27 N25 120.334 3.00 -B4Y C28 C27 N25 119.989 2.83 -B4Y C29 C28 C27 119.618 1.50 -B4Y C29 C28 H20 120.411 1.50 -B4Y C27 C28 H20 119.971 1.50 -B4Y C30 C29 C33 119.869 1.50 -B4Y C30 C29 C28 120.962 1.50 -B4Y C33 C29 C28 119.169 1.50 -B4Y C31 C30 C29 119.265 1.50 -B4Y C31 C30 H21 120.128 1.50 -B4Y C29 C30 H21 120.608 1.50 -B4Y C30 C31 C32 120.566 1.50 -B4Y C30 C31 H22 119.813 1.50 -B4Y C32 C31 H22 119.621 1.50 -B4Y C31 C32 C27 119.913 1.50 -B4Y C31 C32 H23 120.110 1.50 -B4Y C27 C32 H23 119.978 1.50 -B4Y C29 C33 N34 177.968 1.50 -B4Y C11 C35 C21 103.404 1.50 -B4Y C11 C35 H24 110.910 1.50 -B4Y C11 C35 H25 110.910 1.50 -B4Y C21 C35 H24 111.031 1.50 -B4Y C21 C35 H25 111.031 1.50 -B4Y H24 C35 H25 108.960 1.50 -B4Y N10 C36 H26 109.516 1.94 -B4Y N10 C36 H27 109.516 1.94 -B4Y N10 C36 H28 109.516 1.94 -B4Y H26 C36 H27 109.377 1.50 -B4Y H26 C36 H28 109.377 1.50 -B4Y H27 C36 H28 109.377 1.50 -B4Y N10 C37 H29 109.516 1.94 -B4Y N10 C37 H30 109.516 1.94 -B4Y N10 C37 H31 109.516 1.94 -B4Y H29 C37 H30 109.377 1.50 -B4Y H29 C37 H31 109.377 1.50 -B4Y H30 C37 H31 109.377 1.50 +B4Y C2 N1 C5 109.598 1.50 +B4Y N19 C2 S3 124.254 3.00 +B4Y N19 C2 N1 123.466 3.00 +B4Y S3 C2 N1 112.280 1.50 +B4Y C2 S3 C4 99.244 1.50 +B4Y S3 C4 C5 109.509 3.00 +B4Y S3 C4 C9 124.696 2.92 +B4Y C5 C4 C9 125.795 3.00 +B4Y N1 C5 C4 109.370 3.00 +B4Y N1 C5 C6 125.106 3.00 +B4Y C4 C5 C6 125.525 3.00 +B4Y C5 C6 C7 110.385 1.50 +B4Y C5 C6 H1 109.741 1.50 +B4Y C5 C6 H2 109.741 1.50 +B4Y C7 C6 H1 109.789 1.50 +B4Y C7 C6 H2 109.789 1.50 +B4Y H1 C6 H2 107.601 3.00 +B4Y C8 C7 C6 111.198 2.51 +B4Y C8 C7 H3 109.360 1.50 +B4Y C8 C7 H4 109.360 1.50 +B4Y C6 C7 H3 109.327 1.50 +B4Y C6 C7 H4 109.327 1.50 +B4Y H3 C7 H4 107.946 1.50 +B4Y C9 C8 N10 113.226 3.00 +B4Y C9 C8 C7 109.678 1.50 +B4Y C9 C8 H5 107.518 1.50 +B4Y N10 C8 C7 114.511 3.00 +B4Y N10 C8 H5 106.265 1.50 +B4Y C7 C8 H5 107.760 1.78 +B4Y C4 C9 C8 109.397 2.57 +B4Y C4 C9 H6 109.789 1.50 +B4Y C4 C9 H7 109.789 1.50 +B4Y C8 C9 H6 109.895 1.50 +B4Y C8 C9 H7 109.895 1.50 +B4Y H6 C9 H7 108.100 1.50 +B4Y C8 N10 C37 113.116 2.21 +B4Y C8 N10 C36 113.116 2.21 +B4Y C37 N10 C36 109.923 1.50 +B4Y C12 C11 N23 113.689 3.00 +B4Y C12 C11 C35 112.487 1.50 +B4Y C12 C11 H9 109.392 1.50 +B4Y N23 C11 C35 101.800 1.50 +B4Y N23 C11 H9 108.986 1.50 +B4Y C35 C11 H9 109.208 1.82 +B4Y C13 C12 C17 118.625 1.50 +B4Y C13 C12 C11 120.658 3.00 +B4Y C17 C12 C11 120.717 2.67 +B4Y C14 C13 C12 120.392 1.50 +B4Y C14 C13 H10 119.854 1.50 +B4Y C12 C13 H10 119.754 1.50 +B4Y C15 C14 C13 120.287 1.50 +B4Y C15 C14 H11 119.890 1.50 +B4Y C13 C14 H11 119.827 1.50 +B4Y C14 C15 C16 120.035 1.50 +B4Y C14 C15 H12 119.914 1.50 +B4Y C16 C15 H12 120.051 1.50 +B4Y C15 C16 C18 120.800 3.00 +B4Y C15 C16 C17 118.818 1.50 +B4Y C18 C16 C17 120.382 3.00 +B4Y C16 C17 C12 121.841 1.50 +B4Y C16 C17 H13 119.172 1.50 +B4Y C12 C17 H13 118.987 1.50 +B4Y O20 C18 N19 120.601 2.34 +B4Y O20 C18 C16 121.981 1.50 +B4Y N19 C18 C16 117.418 2.00 +B4Y C18 N19 C2 123.502 2.54 +B4Y C18 N19 H14 119.555 3.00 +B4Y C2 N19 H14 116.951 3.00 +B4Y C22 C21 C35 103.702 1.50 +B4Y C22 C21 H15 110.794 1.50 +B4Y C22 C21 H16 110.794 1.50 +B4Y C35 C21 H15 110.955 1.50 +B4Y C35 C21 H16 110.955 1.50 +B4Y H15 C21 H16 108.871 1.50 +B4Y N23 C22 C21 103.246 1.50 +B4Y N23 C22 H17 111.011 1.50 +B4Y N23 C22 H18 111.011 1.50 +B4Y C21 C22 H17 111.194 1.50 +B4Y C21 C22 H18 111.194 1.50 +B4Y H17 C22 H18 109.021 1.88 +B4Y C24 N23 C11 123.931 3.00 +B4Y C24 N23 C22 124.020 3.00 +B4Y C11 N23 C22 112.049 1.50 +B4Y O26 C24 N25 123.642 3.00 +B4Y O26 C24 N23 121.024 1.50 +B4Y N25 C24 N23 115.334 1.50 +B4Y C27 N25 C24 124.975 3.00 +B4Y C27 N25 H19 117.513 1.50 +B4Y C24 N25 H19 117.512 1.50 +B4Y C32 C27 C28 119.725 1.50 +B4Y C32 C27 N25 120.220 3.00 +B4Y C28 C27 N25 120.055 3.00 +B4Y C29 C28 C27 119.565 1.50 +B4Y C29 C28 H20 120.518 1.50 +B4Y C27 C28 H20 119.917 1.50 +B4Y C30 C29 C33 119.826 1.50 +B4Y C30 C29 C28 121.038 1.50 +B4Y C33 C29 C28 119.136 1.50 +B4Y C31 C30 C29 119.128 1.50 +B4Y C31 C30 H21 120.221 1.50 +B4Y C29 C30 H21 120.650 1.50 +B4Y C30 C31 C32 120.628 1.50 +B4Y C30 C31 H22 119.783 1.50 +B4Y C32 C31 H22 119.590 1.50 +B4Y C31 C32 C27 119.916 1.50 +B4Y C31 C32 H23 120.134 1.50 +B4Y C27 C32 H23 119.950 1.50 +B4Y C29 C33 N34 180.000 3.00 +B4Y C11 C35 C21 103.700 1.50 +B4Y C11 C35 H24 110.703 1.50 +B4Y C11 C35 H25 110.703 1.50 +B4Y C21 C35 H24 111.010 1.50 +B4Y C21 C35 H25 111.010 1.50 +B4Y H24 C35 H25 108.987 1.50 +B4Y N10 C36 H26 109.511 2.92 +B4Y N10 C36 H27 109.511 2.92 +B4Y N10 C36 H28 109.511 2.92 +B4Y H26 C36 H27 109.370 1.93 +B4Y H26 C36 H28 109.370 1.93 +B4Y H27 C36 H28 109.370 1.93 +B4Y N10 C37 H29 109.511 2.92 +B4Y N10 C37 H30 109.511 2.92 +B4Y N10 C37 H31 109.511 2.92 +B4Y H29 C37 H30 109.370 1.93 +B4Y H29 C37 H31 109.370 1.93 +B4Y H30 C37 H31 109.370 1.93 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -312,44 +386,44 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B4Y const_42 N19 C2 N1 C5 180.000 10.0 2 -B4Y const_55 C4 C5 N1 C2 0.000 10.0 2 -B4Y sp2_sp3_25 C13 C12 C11 N23 150.000 10.0 6 -B4Y sp2_sp3_5 C24 N23 C11 C12 -60.000 10.0 6 -B4Y sp3_sp3_67 C12 C11 C35 C21 60.000 10.0 3 -B4Y const_sp2_sp2_1 C17 C12 C13 C14 0.000 5.0 2 -B4Y const_57 C13 C12 C17 C16 0.000 10.0 2 -B4Y const_sp2_sp2_5 C12 C13 C14 C15 0.000 5.0 2 -B4Y const_sp2_sp2_9 C13 C14 C15 C16 0.000 5.0 2 -B4Y const_14 C14 C15 C16 C18 180.000 10.0 2 -B4Y const_19 C18 C16 C17 C12 180.000 10.0 2 -B4Y sp2_sp2_6 C15 C16 C18 O20 0.000 5.0 2 -B4Y sp2_sp2_3 O20 C18 N19 C2 0.000 5.0 2 -B4Y sp2_sp2_9 S3 C2 N19 C18 180.000 5.0 2 -B4Y const_44 N19 C2 S3 C4 180.000 10.0 2 -B4Y sp3_sp3_1 C35 C21 C22 N23 60.000 10.0 3 -B4Y sp3_sp3_10 C22 C21 C35 C11 -60.000 10.0 3 -B4Y sp2_sp3_10 C24 N23 C22 C21 180.000 10.0 6 -B4Y sp2_sp2_23 O26 C24 N23 C11 0.000 5.0 2 -B4Y sp2_sp2_19 O26 C24 N25 C27 0.000 5.0 2 -B4Y sp2_sp2_13 C32 C27 N25 C24 180.000 5.0 2 -B4Y const_53 N25 C27 C28 C29 180.000 10.0 2 -B4Y const_23 N25 C27 C32 C31 180.000 10.0 2 -B4Y const_38 C27 C28 C29 C33 180.000 10.0 2 -B4Y const_35 C33 C29 C30 C31 180.000 10.0 2 -B4Y other_tor_1 N34 C33 C29 C30 90.000 10.0 1 -B4Y const_29 C29 C30 C31 C32 0.000 10.0 2 -B4Y const_45 C5 C4 S3 C2 0.000 10.0 2 -B4Y const_25 C30 C31 C32 C27 0.000 10.0 2 -B4Y const_47 S3 C4 C5 N1 0.000 10.0 2 -B4Y sp2_sp3_22 S3 C4 C9 C8 180.000 10.0 6 -B4Y sp2_sp3_16 N1 C5 C6 C7 180.000 10.0 6 -B4Y sp3_sp3_19 C5 C6 C7 C8 60.000 10.0 3 -B4Y sp3_sp3_29 C6 C7 C8 N10 60.000 10.0 3 -B4Y sp3_sp3_40 N10 C8 C9 C4 -60.000 10.0 3 -B4Y sp3_sp3_47 C9 C8 N10 C37 -60.000 10.0 3 -B4Y sp3_sp3_58 H26 C36 N10 C37 180.000 10.0 3 -B4Y sp3_sp3_53 H29 C37 N10 C36 -60.000 10.0 3 +B4Y const_0 N19 C2 N1 C5 180.000 0.0 1 +B4Y const_1 C4 C5 N1 C2 0.000 0.0 1 +B4Y sp2_sp3_1 C13 C12 C11 N23 150.000 20.0 6 +B4Y sp2_sp3_2 C24 N23 C11 C12 -60.000 20.0 6 +B4Y sp3_sp3_1 C12 C11 C35 C21 60.000 10.0 3 +B4Y const_2 C17 C12 C13 C14 0.000 0.0 1 +B4Y const_3 C13 C12 C17 C16 0.000 0.0 1 +B4Y const_4 C12 C13 C14 C15 0.000 0.0 1 +B4Y const_5 C13 C14 C15 C16 0.000 0.0 1 +B4Y const_6 C14 C15 C16 C18 180.000 0.0 1 +B4Y const_7 C18 C16 C17 C12 180.000 0.0 1 +B4Y sp2_sp2_1 C15 C16 C18 O20 0.000 5.0 2 +B4Y sp2_sp2_2 O20 C18 N19 C2 0.000 5.0 2 +B4Y sp2_sp2_3 S3 C2 N19 C18 180.000 5.0 2 +B4Y const_8 N19 C2 S3 C4 180.000 0.0 1 +B4Y sp3_sp3_2 C35 C21 C22 N23 60.000 10.0 3 +B4Y sp3_sp3_3 C22 C21 C35 C11 -60.000 10.0 3 +B4Y sp2_sp3_3 C24 N23 C22 C21 180.000 20.0 6 +B4Y sp2_sp2_4 O26 C24 N23 C11 0.000 5.0 2 +B4Y sp2_sp2_5 O26 C24 N25 C27 0.000 5.0 2 +B4Y sp2_sp2_6 C32 C27 N25 C24 180.000 5.0 2 +B4Y const_9 N25 C27 C28 C29 180.000 0.0 1 +B4Y const_10 N25 C27 C32 C31 180.000 0.0 1 +B4Y const_11 C27 C28 C29 C33 180.000 0.0 1 +B4Y const_12 C33 C29 C30 C31 180.000 0.0 1 +B4Y const_13 C29 C30 C31 C32 0.000 0.0 1 +B4Y const_14 C5 C4 S3 C2 0.000 0.0 1 +B4Y const_15 C30 C31 C32 C27 0.000 0.0 1 +B4Y const_16 S3 C4 C5 N1 0.000 0.0 1 +B4Y sp2_sp3_4 S3 C4 C9 C8 180.000 20.0 6 +B4Y sp2_sp3_5 N1 C5 C6 C7 180.000 20.0 6 +B4Y sp3_sp3_4 C5 C6 C7 C8 60.000 10.0 3 +B4Y sp3_sp3_5 C6 C7 C8 N10 60.000 10.0 3 +B4Y sp3_sp3_6 N10 C8 C9 C4 -60.000 10.0 3 +B4Y sp3_sp3_7 C9 C8 N10 C37 -60.000 10.0 3 +B4Y sp3_sp3_8 H26 C36 N10 C37 180.000 10.0 3 +B4Y sp3_sp3_9 H29 C37 N10 C36 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -358,85 +432,122 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -B4Y chir_1 C8 N10 C9 C7 positive -B4Y chir_2 N10 C8 C37 C36 both -B4Y chir_3 C11 N23 C12 C35 negative +B4Y chir_1 C8 N10 C9 C7 positive +B4Y chir_2 C11 N23 C12 C35 negative +B4Y chir_3 N10 C8 C37 C36 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -B4Y plan-1 C2 0.020 -B4Y plan-1 C4 0.020 -B4Y plan-1 C5 0.020 -B4Y plan-1 C6 0.020 -B4Y plan-1 C9 0.020 -B4Y plan-1 N1 0.020 -B4Y plan-1 N19 0.020 -B4Y plan-1 S3 0.020 -B4Y plan-2 C11 0.020 -B4Y plan-2 C12 0.020 -B4Y plan-2 C13 0.020 -B4Y plan-2 C14 0.020 -B4Y plan-2 C15 0.020 -B4Y plan-2 C16 0.020 -B4Y plan-2 C17 0.020 -B4Y plan-2 C18 0.020 -B4Y plan-2 H10 0.020 -B4Y plan-2 H11 0.020 -B4Y plan-2 H12 0.020 -B4Y plan-2 H13 0.020 -B4Y plan-3 C27 0.020 -B4Y plan-3 C28 0.020 -B4Y plan-3 C29 0.020 -B4Y plan-3 C30 0.020 -B4Y plan-3 C31 0.020 -B4Y plan-3 C32 0.020 -B4Y plan-3 C33 0.020 -B4Y plan-3 H20 0.020 -B4Y plan-3 H21 0.020 -B4Y plan-3 H22 0.020 -B4Y plan-3 H23 0.020 -B4Y plan-3 N25 0.020 -B4Y plan-4 C16 0.020 -B4Y plan-4 C18 0.020 -B4Y plan-4 N19 0.020 -B4Y plan-4 O20 0.020 -B4Y plan-5 C18 0.020 -B4Y plan-5 C2 0.020 -B4Y plan-5 H14 0.020 -B4Y plan-5 N19 0.020 -B4Y plan-6 C11 0.020 -B4Y plan-6 C22 0.020 -B4Y plan-6 C24 0.020 -B4Y plan-6 N23 0.020 -B4Y plan-7 C24 0.020 -B4Y plan-7 N23 0.020 -B4Y plan-7 N25 0.020 -B4Y plan-7 O26 0.020 -B4Y plan-8 C24 0.020 -B4Y plan-8 C27 0.020 -B4Y plan-8 H19 0.020 -B4Y plan-8 N25 0.020 +B4Y plan-1 C2 0.020 +B4Y plan-1 C4 0.020 +B4Y plan-1 C5 0.020 +B4Y plan-1 C6 0.020 +B4Y plan-1 C9 0.020 +B4Y plan-1 N1 0.020 +B4Y plan-1 N19 0.020 +B4Y plan-1 S3 0.020 +B4Y plan-2 C11 0.020 +B4Y plan-2 C12 0.020 +B4Y plan-2 C13 0.020 +B4Y plan-2 C14 0.020 +B4Y plan-2 C15 0.020 +B4Y plan-2 C16 0.020 +B4Y plan-2 C17 0.020 +B4Y plan-2 C18 0.020 +B4Y plan-2 H10 0.020 +B4Y plan-2 H11 0.020 +B4Y plan-2 H12 0.020 +B4Y plan-2 H13 0.020 +B4Y plan-3 C27 0.020 +B4Y plan-3 C28 0.020 +B4Y plan-3 C29 0.020 +B4Y plan-3 C30 0.020 +B4Y plan-3 C31 0.020 +B4Y plan-3 C32 0.020 +B4Y plan-3 C33 0.020 +B4Y plan-3 H20 0.020 +B4Y plan-3 H21 0.020 +B4Y plan-3 H22 0.020 +B4Y plan-3 H23 0.020 +B4Y plan-3 N25 0.020 +B4Y plan-4 C16 0.020 +B4Y plan-4 C18 0.020 +B4Y plan-4 N19 0.020 +B4Y plan-4 O20 0.020 +B4Y plan-5 C18 0.020 +B4Y plan-5 C2 0.020 +B4Y plan-5 H14 0.020 +B4Y plan-5 N19 0.020 +B4Y plan-6 C11 0.020 +B4Y plan-6 C22 0.020 +B4Y plan-6 C24 0.020 +B4Y plan-6 N23 0.020 +B4Y plan-7 C24 0.020 +B4Y plan-7 N23 0.020 +B4Y plan-7 N25 0.020 +B4Y plan-7 O26 0.020 +B4Y plan-8 C24 0.020 +B4Y plan-8 C27 0.020 +B4Y plan-8 H19 0.020 +B4Y plan-8 N25 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B4Y ring-1 N1 YES +B4Y ring-1 C2 YES +B4Y ring-1 S3 YES +B4Y ring-1 C4 YES +B4Y ring-1 C5 YES +B4Y ring-2 C11 NO +B4Y ring-2 C21 NO +B4Y ring-2 C22 NO +B4Y ring-2 N23 NO +B4Y ring-2 C35 NO +B4Y ring-3 C12 YES +B4Y ring-3 C13 YES +B4Y ring-3 C14 YES +B4Y ring-3 C15 YES +B4Y ring-3 C16 YES +B4Y ring-3 C17 YES +B4Y ring-4 C27 YES +B4Y ring-4 C28 YES +B4Y ring-4 C29 YES +B4Y ring-4 C30 YES +B4Y ring-4 C31 YES +B4Y ring-4 C32 YES +B4Y ring-5 C4 NO +B4Y ring-5 C5 NO +B4Y ring-5 C6 NO +B4Y ring-5 C7 NO +B4Y ring-5 C8 NO +B4Y ring-5 C9 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -B4Y SMILES ACDLabs 12.01 n1c5c(sc1NC(c4cccc(C2CCCN2C(Nc3cc(C#N)ccc3)=O)c4)=O)CC(CC5)N(C)C -B4Y InChI InChI 1.03 InChI=1S/C28H30N6O2S/c1-33(2)22-11-12-23-25(16-22)37-27(31-23)32-26(35)20-8-4-7-19(15-20)24-10-5-13-34(24)28(36)30-21-9-3-6-18(14-21)17-29/h3-4,6-9,14-15,22,24H,5,10-13,16H2,1-2H3,(H,30,36)(H,31,32,35)/t22-,24+/m0/s1 -B4Y InChIKey InChI 1.03 HOQOXPZIFORKKX-LADGPHEKSA-N -B4Y SMILES_CANONICAL CACTVS 3.385 CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(c3)[C@H]4CCCN4C(=O)Nc5cccc(c5)C#N)sc2C1 -B4Y SMILES CACTVS 3.385 CN(C)[CH]1CCc2nc(NC(=O)c3cccc(c3)[CH]4CCCN4C(=O)Nc5cccc(c5)C#N)sc2C1 -B4Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CN(C)[C@H]1CCc2c(sc(n2)NC(=O)c3cccc(c3)[C@H]4CCCN4C(=O)Nc5cccc(c5)C#N)C1 -B4Y SMILES "OpenEye OEToolkits" 2.0.6 CN(C)C1CCc2c(sc(n2)NC(=O)c3cccc(c3)C4CCCN4C(=O)Nc5cccc(c5)C#N)C1 +B4Y SMILES ACDLabs 12.01 "n1c5c(sc1NC(c4cccc(C2CCCN2C(Nc3cc(C#N)ccc3)=O)c4)=O)CC(CC5)N(C)C" +B4Y InChI InChI 1.03 "InChI=1S/C28H30N6O2S/c1-33(2)22-11-12-23-25(16-22)37-27(31-23)32-26(35)20-8-4-7-19(15-20)24-10-5-13-34(24)28(36)30-21-9-3-6-18(14-21)17-29/h3-4,6-9,14-15,22,24H,5,10-13,16H2,1-2H3,(H,30,36)(H,31,32,35)/t22-,24+/m0/s1" +B4Y InChIKey InChI 1.03 HOQOXPZIFORKKX-LADGPHEKSA-N +B4Y SMILES_CANONICAL CACTVS 3.385 "CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(c3)[C@H]4CCCN4C(=O)Nc5cccc(c5)C#N)sc2C1" +B4Y SMILES CACTVS 3.385 "CN(C)[CH]1CCc2nc(NC(=O)c3cccc(c3)[CH]4CCCN4C(=O)Nc5cccc(c5)C#N)sc2C1" +B4Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C)[C@H]1CCc2c(sc(n2)NC(=O)c3cccc(c3)[C@H]4CCCN4C(=O)Nc5cccc(c5)C#N)C1" +B4Y SMILES "OpenEye OEToolkits" 2.0.6 "CN(C)C1CCc2c(sc(n2)NC(=O)c3cccc(c3)C4CCCN4C(=O)Nc5cccc(c5)C#N)C1" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -B4Y acedrg 243 "dictionary generator" -B4Y acedrg_database 11 "data source" -B4Y rdkit 2017.03.2 "Chemoinformatics tool" -B4Y refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B4Y acedrg 326 "dictionary generator" +B4Y acedrg_database 12 "data source" +B4Y rdkit 2023.03.3 "Chemoinformatics tool" +B4Y servalcat 0.4.120 'optimization tool' diff --git a/b/B5G.cif b/b/B5G.cif index 3bcce14a0..838cf0739 100644 --- a/b/B5G.cif +++ b/b/B5G.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,155 +7,223 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -B5G B5G (2R)-N-(3-cyanophenyl)-2-{3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}pyrrolidine-1-carboxamide NON-POLYMER 61 35 . -# +B5G B5G "(2R)-N-(3-cyanophenyl)-2-{3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}pyrrolidine-1-carboxamide" NON-POLYMER 61 35 . + data_comp_B5G -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B5G C4 C CH2 0 -20.976 -9.781 39.678 -B5G C6 C CH2 0 -19.083 -11.266 40.250 -B5G C10 C CR16 0 -11.814 -6.894 40.146 -B5G C20 C C 0 -12.605 -1.737 41.532 -B5G C24 C CR5 0 -16.574 -8.187 40.209 -B5G C28 C CR6 0 -12.605 0.534 40.502 -B5G C1 C CR56 0 -18.286 -10.007 40.231 -B5G C2 C CR56 0 -18.795 -8.701 40.147 -B5G C3 C CH2 0 -20.274 -8.489 40.085 -B5G N5 N NT 0 -20.508 -10.950 40.445 -B5G C9 C CR16 0 -10.844 -5.967 40.485 -B5G C11 C CR6 0 -13.089 -6.822 40.706 -B5G C12 C CR16 0 -13.370 -5.809 41.625 -B5G C27 C CH3 0 -20.864 -10.872 41.863 -B5G C7 C CR6 0 -12.398 -4.873 41.974 -B5G C8 C CR16 0 -11.133 -4.959 41.393 -B5G C13 C C 0 -14.105 -7.843 40.327 -B5G O14 O O 0 -13.758 -8.994 40.108 -B5G C15 C CH1 0 -12.724 -3.763 42.960 -B5G N16 N NR5 0 -12.156 -2.441 42.613 -B5G C17 C CH2 0 -11.089 -2.046 43.548 -B5G C18 C CH2 0 -10.811 -3.297 44.348 -B5G C19 C CH2 0 -12.159 -4.010 44.372 -B5G O21 O O 0 -13.471 -2.220 40.794 -B5G N22 N NH1 0 -12.067 -0.485 41.322 -B5G N23 N NH1 0 -15.413 -7.426 40.217 -B5G N25 N NRD5 0 -17.834 -7.692 40.140 -B5G S26 S S2 0 -16.633 -9.871 40.286 -B5G C29 C CR16 0 -11.739 1.250 39.678 -B5G C30 C CR6 0 -12.244 2.262 38.859 -B5G C31 C CR16 0 -13.601 2.566 38.855 -B5G C32 C CR16 0 -14.456 1.853 39.676 -B5G C33 C CR16 0 -13.971 0.843 40.501 -B5G C34 C CSP 0 -11.341 2.994 38.009 -B5G N35 N NSP 0 -10.637 3.643 37.372 -B5G H1 H H 0 -21.941 -9.676 39.810 -B5G H2 H H 0 -20.816 -9.943 38.725 -B5G H3 H H 0 -18.770 -11.844 40.966 -B5G H4 H H 0 -18.970 -11.738 39.408 -B5G H5 H H 0 -11.608 -7.575 39.530 -B5G H6 H H 0 -20.479 -7.797 39.436 -B5G H7 H H 0 -20.603 -8.200 40.950 -B5G H9 H H 0 -9.984 -6.020 40.098 -B5G H10 H H 0 -14.224 -5.754 42.008 -B5G H11 H H 0 -21.791 -10.585 41.955 -B5G H12 H H 0 -20.281 -10.235 42.315 -B5G H13 H H 0 -20.759 -11.751 42.272 -B5G H14 H H 0 -10.468 -4.329 41.619 -B5G H15 H H 0 -13.711 -3.671 43.031 -B5G H16 H H 0 -11.387 -1.315 44.129 -B5G H17 H H 0 -10.286 -1.761 43.066 -B5G H18 H H 0 -10.514 -3.074 45.254 -B5G H19 H H 0 -10.127 -3.847 43.913 -B5G H20 H H 0 -12.048 -4.971 44.546 -B5G H21 H H 0 -12.749 -3.627 45.059 -B5G H22 H H 0 -11.304 -0.306 41.702 -B5G H23 H H 0 -15.562 -6.571 40.116 -B5G H24 H H 0 -10.818 1.048 39.675 -B5G H25 H H 0 -13.938 3.248 38.302 -B5G H26 H H 0 -15.371 2.053 39.679 -B5G H27 H H 0 -14.564 0.363 41.055 +B5G C4 C1 C CH2 0 -21.061 -9.724 39.955 +B5G C6 C2 C CH2 0 -19.183 -11.325 40.074 +B5G C10 C3 C CR16 0 -11.833 -6.876 40.159 +B5G C20 C4 C C 0 -12.717 -1.713 41.555 +B5G C24 C5 C CR5 0 -16.620 -8.282 40.457 +B5G C28 C6 C CR6 0 -12.647 0.496 40.311 +B5G C1 C7 C CR56 0 -18.351 -10.094 40.244 +B5G C2 C8 C CR56 0 -18.812 -8.790 40.448 +B5G C3 C9 C CH2 0 -20.282 -8.542 40.542 +B5G N5 N1 N N30 0 -20.603 -11.059 40.412 +B5G C9 C10 C CR16 0 -10.831 -5.986 40.488 +B5G C11 C11 C CR6 0 -13.109 -6.742 40.706 +B5G C12 C12 C CR16 0 -13.311 -5.726 41.642 +B5G C27 C13 C CH3 0 -20.952 -11.392 41.804 +B5G C7 C14 C CR6 0 -12.312 -4.824 41.997 +B5G C8 C15 C CR16 0 -11.063 -4.967 41.397 +B5G C13 C16 C C 0 -14.163 -7.741 40.335 +B5G O14 O1 O O 0 -13.867 -8.806 39.816 +B5G C15 C17 C CH1 0 -12.625 -3.719 42.999 +B5G N16 N2 N NH0 0 -12.145 -2.371 42.606 +B5G C17 C18 C CH2 0 -11.113 -1.871 43.541 +B5G C18 C19 C CH2 0 -10.730 -3.071 44.377 +B5G C19 C20 C CH2 0 -11.981 -3.943 44.381 +B5G O21 O2 O O 0 -13.763 -2.131 41.044 +B5G N22 N3 N NH1 0 -12.100 -0.566 41.084 +B5G N23 N4 N NH1 0 -15.512 -7.436 40.544 +B5G N25 N5 N N20 0 -17.838 -7.812 40.569 +B5G S26 S1 S S2 0 -16.633 -9.992 40.192 +B5G C29 C21 C CR16 0 -11.729 1.336 39.680 +B5G C30 C22 C CR6 0 -12.178 2.394 38.894 +B5G C31 C23 C CR16 0 -13.534 2.627 38.716 +B5G C32 C24 C CR16 0 -14.441 1.790 39.333 +B5G C33 C25 C CR16 0 -14.013 0.728 40.113 +B5G C34 C26 C CSP 0 -11.213 3.255 38.259 +B5G N35 N6 N NSP 0 -10.447 3.937 37.756 +B5G H1 H1 H H 0 -20.992 -9.690 38.977 +B5G H2 H2 H H 0 -22.010 -9.619 40.180 +B5G H3 H3 H H 0 -18.824 -12.041 40.639 +B5G H4 H4 H H 0 -19.125 -11.625 39.144 +B5G H5 H5 H H 0 -11.659 -7.554 39.530 +B5G H6 H6 H H 0 -20.504 -7.733 40.052 +B5G H7 H7 H H 0 -20.531 -8.409 41.472 +B5G H9 H9 H H 0 -9.977 -6.075 40.093 +B5G H10 H10 H H 0 -14.160 -5.632 42.037 +B5G H11 H11 H H 0 -20.794 -12.348 41.963 +B5G H12 H12 H H 0 -21.901 -11.197 41.966 +B5G H13 H13 H H 0 -20.402 -10.867 42.426 +B5G H14 H14 H H 0 -10.366 -4.371 41.619 +B5G H15 H15 H H 0 -13.609 -3.670 43.134 +B5G H16 H16 H H 0 -11.473 -1.150 44.105 +B5G H17 H17 H H 0 -10.333 -1.527 43.052 +B5G H18 H18 H H 0 -10.489 -2.797 45.292 +B5G H19 H19 H H 0 -9.968 -3.549 43.976 +B5G H20 H20 H H 0 -11.747 -4.893 44.509 +B5G H21 H21 H H 0 -12.598 -3.669 45.099 +B5G H22 H22 H H 0 -11.243 -0.505 41.242 +B5G H23 H23 H H 0 -15.726 -6.630 40.710 +B5G H24 H24 H H 0 -10.805 1.190 39.791 +B5G H25 H25 H H 0 -13.834 3.344 38.183 +B5G H26 H26 H H 0 -15.366 1.939 39.219 +B5G H27 H27 H H 0 -14.648 0.178 40.531 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B5G C4 C[6](C[6]C[5a,6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|N<2>,2|H<1>} +B5G C6 C[6](C[5a,6]C[5a,6]S[5a])(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,1|N<2>,2|H<1>} +B5G C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +B5G C20 C(N[5]C[5]2)(NC[6a]H)(O) +B5G C24 C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(NCH){2|C<4>} +B5G C28 C[6a](C[6a]C[6a]H)2(NCH){1|C<2>,1|C<3>,1|H<1>} +B5G C1 C[5a,6](C[5a,6]N[5a]C[6])(C[6]N[6]HH)(S[5a]C[5a]){1|N<3>,2|C<4>,2|H<1>} +B5G C2 C[5a,6](C[5a,6]S[5a]C[6])(C[6]C[6]HH)(N[5a]C[5a]){2|N<3>,4|H<1>} +B5G C3 C[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]HH)(H)2{1|C<3>,1|S<2>,2|C<4>} +B5G N5 N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CH3){1|C<3>,1|S<2>,2|H<1>} +B5G C9 C[6a](C[6a]C[6a]H)2(H){1|C<4>,2|C<3>} +B5G C11 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,1|C<4>,1|H<1>} +B5G C12 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|N<3>,3|H<1>} +B5G C27 C(N[6]C[6]2)(H)3 +B5G C7 C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<4>,3|C<3>,3|H<1>} +B5G C8 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>,3|H<1>} +B5G C13 C(C[6a]C[6a]2)(NC[5a]H)(O) +B5G O14 O(CC[6a]N) +B5G C15 C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){2|C<3>,6|H<1>} +B5G N16 N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CNO){2|C<3>,4|H<1>} +B5G C17 C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>} +B5G C18 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|H<1>,2|C<3>} +B5G C19 C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(H)2{2|H<1>,3|C<3>} +B5G O21 O(CN[5]N) +B5G N22 N(C[6a]C[6a]2)(CN[5]O)(H) +B5G N23 N(C[5a]N[5a]S[5a])(CC[6a]O)(H) +B5G N25 N[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N){2|C<4>,2|H<1>} +B5G S26 S[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]N){1|C<4>,1|N<3>,2|H<1>} +B5G C29 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +B5G C30 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|H<1>,1|N<3>} +B5G C31 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +B5G C32 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|N<3>} +B5G C33 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +B5G C34 C(C[6a]C[6a]2)(N) +B5G N35 N(CC[6a]) +B5G H1 H(C[6]C[6]N[6]H) +B5G H2 H(C[6]C[6]N[6]H) +B5G H3 H(C[6]C[5a,6]N[6]H) +B5G H4 H(C[6]C[5a,6]N[6]H) +B5G H5 H(C[6a]C[6a]2) +B5G H6 H(C[6]C[5a,6]C[6]H) +B5G H7 H(C[6]C[5a,6]C[6]H) +B5G H9 H(C[6a]C[6a]2) +B5G H10 H(C[6a]C[6a]2) +B5G H11 H(CN[6]HH) +B5G H12 H(CN[6]HH) +B5G H13 H(CN[6]HH) +B5G H14 H(C[6a]C[6a]2) +B5G H15 H(C[5]C[6a]C[5]N[5]) +B5G H16 H(C[5]C[5]N[5]H) +B5G H17 H(C[5]C[5]N[5]H) +B5G H18 H(C[5]C[5]2H) +B5G H19 H(C[5]C[5]2H) +B5G H20 H(C[5]C[5]2H) +B5G H21 H(C[5]C[5]2H) +B5G H22 H(NC[6a]C) +B5G H23 H(NC[5a]C) +B5G H24 H(C[6a]C[6a]2) +B5G H25 H(C[6a]C[6a]2) +B5G H26 H(C[6a]C[6a]2) +B5G H27 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B5G C31 C32 DOUBLE y 1.379 0.0100 1.379 0.0100 -B5G C32 C33 SINGLE y 1.387 0.0100 1.387 0.0100 -B5G C30 C31 SINGLE y 1.388 0.0100 1.388 0.0100 -B5G C28 C33 DOUBLE y 1.396 0.0100 1.396 0.0100 -B5G C10 C9 DOUBLE y 1.382 0.0100 1.382 0.0100 -B5G C10 C11 SINGLE y 1.390 0.0100 1.390 0.0100 -B5G C30 C34 SINGLE n 1.440 0.0100 1.440 0.0100 -B5G C29 C30 DOUBLE y 1.393 0.0100 1.393 0.0100 -B5G C34 N35 TRIPLE n 1.149 0.0200 1.149 0.0200 -B5G C13 O14 DOUBLE n 1.221 0.0100 1.221 0.0100 -B5G C9 C8 SINGLE y 1.386 0.0100 1.386 0.0100 -B5G C11 C13 SINGLE n 1.485 0.0100 1.485 0.0100 -B5G C13 N23 SINGLE n 1.360 0.0157 1.360 0.0157 -B5G C24 S26 SINGLE y 1.695 0.0200 1.695 0.0200 -B5G C1 S26 SINGLE y 1.695 0.0200 1.695 0.0200 -B5G C11 C12 DOUBLE y 1.389 0.0100 1.389 0.0100 -B5G C20 O21 DOUBLE n 1.231 0.0162 1.231 0.0162 -B5G C6 C1 SINGLE n 1.489 0.0122 1.489 0.0122 -B5G C6 N5 SINGLE n 1.461 0.0130 1.461 0.0130 -B5G C24 N23 SINGLE n 1.367 0.0190 1.367 0.0190 -B5G C24 N25 DOUBLE y 1.328 0.0200 1.328 0.0200 -B5G C1 C2 DOUBLE y 1.409 0.0200 1.409 0.0200 -B5G C28 C29 SINGLE y 1.390 0.0100 1.390 0.0100 -B5G C28 N22 SINGLE n 1.412 0.0100 1.412 0.0100 -B5G C2 N25 SINGLE y 1.384 0.0100 1.384 0.0100 -B5G C2 C3 SINGLE n 1.495 0.0100 1.495 0.0100 -B5G C7 C8 DOUBLE y 1.390 0.0100 1.390 0.0100 -B5G C4 C3 SINGLE n 1.514 0.0145 1.514 0.0145 -B5G C4 N5 SINGLE n 1.461 0.0125 1.461 0.0125 -B5G N5 C27 SINGLE n 1.460 0.0100 1.460 0.0100 -B5G C12 C7 SINGLE y 1.388 0.0100 1.388 0.0100 -B5G C20 N22 SINGLE n 1.351 0.0200 1.351 0.0200 -B5G C20 N16 SINGLE n 1.324 0.0200 1.324 0.0200 -B5G C7 C15 SINGLE n 1.518 0.0100 1.518 0.0100 -B5G C15 N16 SINGLE n 1.474 0.0103 1.474 0.0103 -B5G N16 C17 SINGLE n 1.468 0.0100 1.468 0.0100 -B5G C15 C19 SINGLE n 1.540 0.0100 1.540 0.0100 -B5G C17 C18 SINGLE n 1.512 0.0163 1.512 0.0163 -B5G C18 C19 SINGLE n 1.527 0.0100 1.527 0.0100 -B5G C4 H1 SINGLE n 1.089 0.0100 0.980 0.0143 -B5G C4 H2 SINGLE n 1.089 0.0100 0.980 0.0143 -B5G C6 H3 SINGLE n 1.089 0.0100 0.972 0.0100 -B5G C6 H4 SINGLE n 1.089 0.0100 0.972 0.0100 -B5G C10 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -B5G C3 H6 SINGLE n 1.089 0.0100 0.970 0.0100 -B5G C3 H7 SINGLE n 1.089 0.0100 0.970 0.0100 -B5G C9 H9 SINGLE n 1.082 0.0130 0.945 0.0184 -B5G C12 H10 SINGLE n 1.082 0.0130 0.938 0.0120 -B5G C27 H11 SINGLE n 1.089 0.0100 0.975 0.0100 -B5G C27 H12 SINGLE n 1.089 0.0100 0.975 0.0100 -B5G C27 H13 SINGLE n 1.089 0.0100 0.975 0.0100 -B5G C8 H14 SINGLE n 1.082 0.0130 0.944 0.0157 -B5G C15 H15 SINGLE n 1.089 0.0100 0.994 0.0120 -B5G C17 H16 SINGLE n 1.089 0.0100 0.980 0.0200 -B5G C17 H17 SINGLE n 1.089 0.0100 0.980 0.0200 -B5G C18 H18 SINGLE n 1.089 0.0100 0.980 0.0200 -B5G C18 H19 SINGLE n 1.089 0.0100 0.980 0.0200 -B5G C19 H20 SINGLE n 1.089 0.0100 0.983 0.0102 -B5G C19 H21 SINGLE n 1.089 0.0100 0.983 0.0102 -B5G N22 H22 SINGLE n 1.016 0.0100 0.877 0.0200 -B5G N23 H23 SINGLE n 1.016 0.0100 0.873 0.0200 -B5G C29 H24 SINGLE n 1.082 0.0130 0.943 0.0189 -B5G C31 H25 SINGLE n 1.082 0.0130 0.941 0.0168 -B5G C32 H26 SINGLE n 1.082 0.0130 0.937 0.0100 -B5G C33 H27 SINGLE n 1.082 0.0130 0.943 0.0178 +B5G C31 C32 DOUBLE y 1.381 0.0100 1.381 0.0100 +B5G C32 C33 SINGLE y 1.385 0.0100 1.385 0.0100 +B5G C30 C31 SINGLE y 1.389 0.0100 1.389 0.0100 +B5G C28 C33 DOUBLE y 1.394 0.0100 1.394 0.0100 +B5G C10 C9 DOUBLE y 1.381 0.0118 1.381 0.0118 +B5G C10 C11 SINGLE y 1.389 0.0120 1.389 0.0120 +B5G C30 C34 SINGLE n 1.441 0.0100 1.441 0.0100 +B5G C29 C30 DOUBLE y 1.392 0.0100 1.392 0.0100 +B5G C34 N35 TRIPLE n 1.143 0.0104 1.143 0.0104 +B5G C13 O14 DOUBLE n 1.220 0.0100 1.220 0.0100 +B5G C9 C8 SINGLE y 1.387 0.0101 1.387 0.0101 +B5G C11 C13 SINGLE n 1.489 0.0100 1.489 0.0100 +B5G C13 N23 SINGLE n 1.370 0.0185 1.370 0.0185 +B5G C24 S26 SINGLE y 1.736 0.0149 1.736 0.0149 +B5G C1 S26 SINGLE y 1.731 0.0100 1.731 0.0100 +B5G C11 C12 DOUBLE y 1.392 0.0100 1.392 0.0100 +B5G C20 O21 DOUBLE n 1.230 0.0152 1.230 0.0152 +B5G C6 C1 SINGLE n 1.496 0.0100 1.496 0.0100 +B5G C6 N5 SINGLE n 1.463 0.0114 1.463 0.0114 +B5G C24 N23 SINGLE n 1.375 0.0200 1.375 0.0200 +B5G C24 N25 DOUBLE y 1.303 0.0100 1.303 0.0100 +B5G C1 C2 DOUBLE y 1.406 0.0180 1.406 0.0180 +B5G C28 C29 SINGLE y 1.391 0.0100 1.391 0.0100 +B5G C28 N22 SINGLE n 1.412 0.0100 1.412 0.0100 +B5G C2 N25 SINGLE y 1.350 0.0200 1.350 0.0200 +B5G C2 C3 SINGLE n 1.492 0.0100 1.492 0.0100 +B5G C7 C8 DOUBLE y 1.391 0.0100 1.391 0.0100 +B5G C4 C3 SINGLE n 1.523 0.0100 1.523 0.0100 +B5G C4 N5 SINGLE n 1.463 0.0100 1.463 0.0100 +B5G N5 C27 SINGLE n 1.457 0.0100 1.457 0.0100 +B5G C12 C7 SINGLE y 1.390 0.0100 1.390 0.0100 +B5G C20 N22 SINGLE n 1.359 0.0151 1.359 0.0151 +B5G C20 N16 SINGLE n 1.343 0.0122 1.343 0.0122 +B5G C7 C15 SINGLE n 1.515 0.0100 1.515 0.0100 +B5G C15 N16 SINGLE n 1.475 0.0109 1.475 0.0109 +B5G N16 C17 SINGLE n 1.472 0.0102 1.472 0.0102 +B5G C15 C19 SINGLE n 1.538 0.0100 1.538 0.0100 +B5G C17 C18 SINGLE n 1.515 0.0184 1.515 0.0184 +B5G C18 C19 SINGLE n 1.526 0.0100 1.526 0.0100 +B5G C4 H1 SINGLE n 1.092 0.0100 0.980 0.0126 +B5G C4 H2 SINGLE n 1.092 0.0100 0.980 0.0126 +B5G C6 H3 SINGLE n 1.092 0.0100 0.979 0.0131 +B5G C6 H4 SINGLE n 1.092 0.0100 0.979 0.0131 +B5G C10 H5 SINGLE n 1.085 0.0150 0.942 0.0169 +B5G C3 H6 SINGLE n 1.092 0.0100 0.972 0.0200 +B5G C3 H7 SINGLE n 1.092 0.0100 0.972 0.0200 +B5G C9 H9 SINGLE n 1.085 0.0150 0.945 0.0197 +B5G C12 H10 SINGLE n 1.085 0.0150 0.942 0.0133 +B5G C27 H11 SINGLE n 1.092 0.0100 0.980 0.0200 +B5G C27 H12 SINGLE n 1.092 0.0100 0.980 0.0200 +B5G C27 H13 SINGLE n 1.092 0.0100 0.980 0.0200 +B5G C8 H14 SINGLE n 1.085 0.0150 0.944 0.0146 +B5G C15 H15 SINGLE n 1.092 0.0100 0.995 0.0103 +B5G C17 H16 SINGLE n 1.092 0.0100 0.984 0.0200 +B5G C17 H17 SINGLE n 1.092 0.0100 0.984 0.0200 +B5G C18 H18 SINGLE n 1.092 0.0100 0.985 0.0200 +B5G C18 H19 SINGLE n 1.092 0.0100 0.985 0.0200 +B5G C19 H20 SINGLE n 1.092 0.0100 0.986 0.0100 +B5G C19 H21 SINGLE n 1.092 0.0100 0.986 0.0100 +B5G N22 H22 SINGLE n 1.013 0.0120 0.877 0.0200 +B5G N23 H23 SINGLE n 1.013 0.0120 0.853 0.0200 +B5G C29 H24 SINGLE n 1.085 0.0150 0.943 0.0181 +B5G C31 H25 SINGLE n 1.085 0.0150 0.943 0.0163 +B5G C32 H26 SINGLE n 1.085 0.0150 0.944 0.0135 +B5G C33 H27 SINGLE n 1.085 0.0150 0.942 0.0189 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -164,120 +231,121 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B5G C3 C4 N5 110.691 1.50 -B5G C3 C4 H1 109.548 1.50 -B5G C3 C4 H2 109.548 1.50 -B5G N5 C4 H1 109.490 1.50 -B5G N5 C4 H2 109.490 1.50 -B5G H1 C4 H2 108.732 1.61 -B5G C1 C6 N5 108.298 1.56 -B5G C1 C6 H3 109.611 1.50 -B5G C1 C6 H4 109.611 1.50 -B5G N5 C6 H3 109.325 1.50 -B5G N5 C6 H4 109.325 1.50 -B5G H3 C6 H4 108.071 1.50 -B5G C9 C10 C11 120.412 1.50 -B5G C9 C10 H5 119.719 1.50 -B5G C11 C10 H5 119.868 1.50 -B5G O21 C20 N22 124.189 1.57 -B5G O21 C20 N16 120.688 1.50 -B5G N22 C20 N16 115.123 1.50 -B5G S26 C24 N23 122.974 3.00 -B5G S26 C24 N25 108.052 3.00 -B5G N23 C24 N25 128.974 3.00 -B5G C33 C28 C29 119.677 1.50 -B5G C33 C28 N22 120.334 3.00 -B5G C29 C28 N22 119.989 2.83 -B5G S26 C1 C6 124.130 3.00 -B5G S26 C1 C2 108.052 3.00 -B5G C6 C1 C2 127.817 2.35 -B5G C1 C2 N25 108.870 2.33 -B5G C1 C2 C3 125.186 2.35 -B5G N25 C2 C3 125.945 1.50 -B5G C2 C3 C4 109.233 1.61 -B5G C2 C3 H6 109.819 1.50 -B5G C2 C3 H7 109.819 1.50 -B5G C4 C3 H6 109.298 1.50 -B5G C4 C3 H7 109.298 1.50 -B5G H6 C3 H7 108.255 1.50 -B5G C6 N5 C4 111.118 1.85 -B5G C6 N5 C27 110.842 1.50 -B5G C4 N5 C27 110.690 1.50 -B5G C10 C9 C8 120.483 1.50 -B5G C10 C9 H9 119.796 1.50 -B5G C8 C9 H9 119.721 1.50 -B5G C10 C11 C13 120.667 2.14 -B5G C10 C11 C12 119.266 1.50 -B5G C13 C11 C12 120.067 2.89 -B5G C11 C12 C7 120.066 1.53 -B5G C11 C12 H10 119.990 1.50 -B5G C7 C12 H10 119.944 1.50 -B5G N5 C27 H11 109.590 1.50 -B5G N5 C27 H12 109.590 1.50 -B5G N5 C27 H13 109.590 1.50 -B5G H11 C27 H12 109.428 1.50 -B5G H11 C27 H13 109.428 1.50 -B5G H12 C27 H13 109.428 1.50 -B5G C8 C7 C12 119.044 1.50 -B5G C8 C7 C15 120.549 2.26 -B5G C12 C7 C15 120.407 1.59 -B5G C9 C8 C7 120.729 1.50 -B5G C9 C8 H14 119.679 1.50 -B5G C7 C8 H14 119.592 1.50 -B5G O14 C13 C11 121.114 1.50 -B5G O14 C13 N23 122.627 1.50 -B5G C11 C13 N23 116.259 1.50 -B5G C7 C15 N16 113.649 3.00 -B5G C7 C15 C19 113.360 1.50 -B5G C7 C15 H15 109.385 1.50 -B5G N16 C15 C19 101.678 1.50 -B5G N16 C15 H15 108.831 1.50 -B5G C19 C15 H15 108.847 1.50 -B5G C20 N16 C15 123.905 3.00 -B5G C20 N16 C17 123.941 2.62 -B5G C15 N16 C17 112.154 1.66 -B5G N16 C17 C18 103.334 1.50 -B5G N16 C17 H16 111.006 1.50 -B5G N16 C17 H17 111.006 1.50 -B5G C18 C17 H16 111.171 1.50 -B5G C18 C17 H17 111.171 1.50 -B5G H16 C17 H17 108.998 1.50 -B5G C17 C18 C19 103.361 1.50 -B5G C17 C18 H18 110.793 1.50 -B5G C17 C18 H19 110.793 1.50 -B5G C19 C18 H18 111.005 1.50 -B5G C19 C18 H19 111.005 1.50 -B5G H18 C18 H19 108.899 1.50 -B5G C15 C19 C18 103.404 1.50 -B5G C15 C19 H20 110.910 1.50 -B5G C15 C19 H21 110.910 1.50 -B5G C18 C19 H20 111.031 1.50 -B5G C18 C19 H21 111.031 1.50 -B5G H20 C19 H21 108.960 1.50 -B5G C28 N22 C20 126.207 2.45 -B5G C28 N22 H22 116.991 1.50 -B5G C20 N22 H22 116.802 1.50 -B5G C13 N23 C24 124.630 2.96 -B5G C13 N23 H23 118.536 1.72 -B5G C24 N23 H23 116.833 2.70 -B5G C24 N25 C2 106.974 1.50 -B5G C24 S26 C1 108.052 3.00 -B5G C30 C29 C28 119.618 1.50 -B5G C30 C29 H24 120.411 1.50 -B5G C28 C29 H24 119.971 1.50 -B5G C31 C30 C34 119.869 1.50 -B5G C31 C30 C29 120.962 1.50 -B5G C34 C30 C29 119.169 1.50 -B5G C32 C31 C30 119.265 1.50 -B5G C32 C31 H25 120.128 1.50 -B5G C30 C31 H25 120.608 1.50 -B5G C31 C32 C33 120.566 1.50 -B5G C31 C32 H26 119.813 1.50 -B5G C33 C32 H26 119.621 1.50 -B5G C32 C33 C28 119.913 1.50 -B5G C32 C33 H27 120.110 1.50 -B5G C28 C33 H27 119.978 1.50 -B5G C30 C34 N35 177.968 1.50 +B5G C3 C4 N5 110.650 1.50 +B5G C3 C4 H1 109.776 1.50 +B5G C3 C4 H2 109.776 1.50 +B5G N5 C4 H1 109.286 1.50 +B5G N5 C4 H2 109.286 1.50 +B5G H1 C4 H2 108.268 1.50 +B5G C1 C6 N5 109.340 1.50 +B5G C1 C6 H3 109.780 1.50 +B5G C1 C6 H4 109.780 1.50 +B5G N5 C6 H3 109.818 1.50 +B5G N5 C6 H4 109.818 1.50 +B5G H3 C6 H4 108.280 1.50 +B5G C9 C10 C11 120.035 1.50 +B5G C9 C10 H5 119.914 1.50 +B5G C11 C10 H5 120.051 1.50 +B5G O21 C20 N22 123.642 3.00 +B5G O21 C20 N16 121.024 1.50 +B5G N22 C20 N16 115.334 1.50 +B5G S26 C24 N23 124.254 3.00 +B5G S26 C24 N25 112.280 1.50 +B5G N23 C24 N25 123.466 3.00 +B5G C33 C28 C29 119.725 1.50 +B5G C33 C28 N22 120.220 3.00 +B5G C29 C28 N22 120.055 3.00 +B5G S26 C1 C6 124.423 1.50 +B5G S26 C1 C2 109.509 3.00 +B5G C6 C1 C2 126.068 3.00 +B5G C1 C2 N25 109.370 3.00 +B5G C1 C2 C3 125.525 3.00 +B5G N25 C2 C3 125.106 3.00 +B5G C2 C3 C4 108.378 1.50 +B5G C2 C3 H6 109.741 1.50 +B5G C2 C3 H7 109.741 1.50 +B5G C4 C3 H6 109.846 1.65 +B5G C4 C3 H7 109.846 1.65 +B5G H6 C3 H7 108.416 1.50 +B5G C6 N5 C4 110.259 1.50 +B5G C6 N5 C27 110.647 1.91 +B5G C4 N5 C27 110.572 1.91 +B5G C10 C9 C8 120.287 1.50 +B5G C10 C9 H9 119.890 1.50 +B5G C8 C9 H9 119.827 1.50 +B5G C10 C11 C13 120.800 3.00 +B5G C10 C11 C12 118.818 1.50 +B5G C13 C11 C12 120.382 3.00 +B5G C11 C12 C7 121.841 1.50 +B5G C11 C12 H10 119.172 1.50 +B5G C7 C12 H10 118.987 1.50 +B5G N5 C27 H11 109.473 1.50 +B5G N5 C27 H12 109.473 1.50 +B5G N5 C27 H13 109.473 1.50 +B5G H11 C27 H12 109.444 1.72 +B5G H11 C27 H13 109.444 1.72 +B5G H12 C27 H13 109.444 1.72 +B5G C8 C7 C12 118.625 1.50 +B5G C8 C7 C15 120.658 3.00 +B5G C12 C7 C15 120.717 2.67 +B5G C9 C8 C7 120.392 1.50 +B5G C9 C8 H14 119.854 1.50 +B5G C7 C8 H14 119.754 1.50 +B5G O14 C13 C11 121.981 1.50 +B5G O14 C13 N23 120.601 2.34 +B5G C11 C13 N23 117.418 2.00 +B5G C7 C15 N16 113.689 3.00 +B5G C7 C15 C19 112.487 1.50 +B5G C7 C15 H15 109.392 1.50 +B5G N16 C15 C19 101.800 1.50 +B5G N16 C15 H15 108.986 1.50 +B5G C19 C15 H15 109.208 1.82 +B5G C20 N16 C15 123.931 3.00 +B5G C20 N16 C17 124.020 3.00 +B5G C15 N16 C17 112.049 1.50 +B5G N16 C17 C18 103.246 1.50 +B5G N16 C17 H16 111.011 1.50 +B5G N16 C17 H17 111.011 1.50 +B5G C18 C17 H16 111.194 1.50 +B5G C18 C17 H17 111.194 1.50 +B5G H16 C17 H17 109.021 1.88 +B5G C17 C18 C19 103.702 1.50 +B5G C17 C18 H18 110.794 1.50 +B5G C17 C18 H19 110.794 1.50 +B5G C19 C18 H18 110.955 1.50 +B5G C19 C18 H19 110.955 1.50 +B5G H18 C18 H19 108.871 1.50 +B5G C15 C19 C18 103.700 1.50 +B5G C15 C19 H20 110.703 1.50 +B5G C15 C19 H21 110.703 1.50 +B5G C18 C19 H20 111.010 1.50 +B5G C18 C19 H21 111.010 1.50 +B5G H20 C19 H21 108.987 1.50 +B5G C28 N22 C20 124.975 3.00 +B5G C28 N22 H22 117.513 1.50 +B5G C20 N22 H22 117.512 1.50 +B5G C13 N23 C24 123.502 2.54 +B5G C13 N23 H23 119.555 3.00 +B5G C24 N23 H23 116.951 3.00 +B5G C24 N25 C2 109.598 1.50 +B5G C24 S26 C1 99.244 1.50 +B5G C30 C29 C28 119.565 1.50 +B5G C30 C29 H24 120.518 1.50 +B5G C28 C29 H24 119.917 1.50 +B5G C31 C30 C34 119.826 1.50 +B5G C31 C30 C29 121.038 1.50 +B5G C34 C30 C29 119.136 1.50 +B5G C32 C31 C30 119.128 1.50 +B5G C32 C31 H25 120.221 1.50 +B5G C30 C31 H25 120.650 1.50 +B5G C31 C32 C33 120.628 1.50 +B5G C31 C32 H26 119.783 1.50 +B5G C33 C32 H26 119.590 1.50 +B5G C32 C33 C28 119.916 1.50 +B5G C32 C33 H27 120.134 1.50 +B5G C28 C33 H27 119.950 1.50 +B5G C30 C34 N35 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -288,42 +356,42 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B5G sp3_sp3_19 C2 C3 C4 N5 60.000 10.0 3 -B5G sp3_sp3_35 C3 C4 N5 C27 -60.000 10.0 3 -B5G const_sp2_sp2_5 C7 C8 C9 C10 0.000 5.0 2 -B5G const_19 C13 C11 C12 C7 180.000 10.0 2 -B5G sp2_sp2_2 C10 C11 C13 O14 0.000 5.0 2 -B5G const_13 C11 C12 C7 C8 0.000 10.0 2 -B5G const_sp2_sp2_9 C12 C7 C8 C9 0.000 5.0 2 -B5G sp2_sp3_25 C8 C7 C15 N16 150.000 10.0 6 -B5G sp2_sp2_7 O14 C13 N23 C24 0.000 5.0 2 -B5G sp2_sp3_5 C20 N16 C15 C7 -60.000 10.0 6 -B5G sp3_sp3_49 C7 C15 C19 C18 60.000 10.0 3 -B5G sp2_sp3_10 C20 N16 C17 C18 180.000 10.0 6 -B5G sp2_sp3_22 S26 C1 C6 N5 180.000 10.0 6 -B5G sp3_sp3_29 C1 C6 N5 C27 180.000 10.0 3 -B5G sp3_sp3_1 N16 C17 C18 C19 60.000 10.0 3 -B5G sp3_sp3_10 C17 C18 C19 C15 -60.000 10.0 3 -B5G const_48 C28 C29 C30 C34 180.000 10.0 2 -B5G const_45 C34 C30 C31 C32 180.000 10.0 2 -B5G other_tor_1 N35 C34 C30 C31 90.000 10.0 1 -B5G const_sp2_sp2_1 C11 C10 C9 C8 0.000 5.0 2 -B5G const_52 C9 C10 C11 C13 180.000 10.0 2 -B5G const_39 C30 C31 C32 C33 0.000 10.0 2 -B5G const_35 C31 C32 C33 C28 0.000 10.0 2 -B5G sp2_sp2_23 O21 C20 N16 C15 0.000 5.0 2 -B5G sp2_sp2_19 O21 C20 N22 C28 0.000 5.0 2 -B5G sp2_sp2_9 S26 C24 N23 C13 180.000 5.0 2 -B5G const_56 N23 C24 N25 C2 180.000 10.0 2 -B5G const_22 N23 C24 S26 C1 180.000 10.0 2 -B5G sp2_sp2_13 C33 C28 N22 C20 180.000 5.0 2 -B5G const_59 N22 C28 C29 C30 180.000 10.0 2 -B5G const_33 N22 C28 C33 C32 180.000 10.0 2 -B5G const_24 C6 C1 S26 C24 180.000 10.0 2 -B5G const_25 S26 C1 C2 N25 0.000 10.0 2 -B5G const_29 C1 C2 N25 C24 0.000 10.0 2 -B5G sp2_sp3_13 C1 C2 C3 C4 0.000 10.0 6 -B5G sp3_sp3_40 H11 C27 N5 C6 180.000 10.0 3 +B5G sp3_sp3_1 C2 C3 C4 N5 60.000 10.0 3 +B5G sp3_sp3_2 C3 C4 N5 C27 -60.000 10.0 3 +B5G const_0 C7 C8 C9 C10 0.000 0.0 1 +B5G const_1 C13 C11 C12 C7 180.000 0.0 1 +B5G sp2_sp2_1 C10 C11 C13 O14 0.000 5.0 2 +B5G const_2 C11 C12 C7 C8 0.000 0.0 1 +B5G const_3 C12 C7 C8 C9 0.000 0.0 1 +B5G sp2_sp3_1 C8 C7 C15 N16 150.000 20.0 6 +B5G sp2_sp2_2 O14 C13 N23 C24 0.000 5.0 2 +B5G sp2_sp3_2 C20 N16 C15 C7 -60.000 20.0 6 +B5G sp3_sp3_3 C7 C15 C19 C18 60.000 10.0 3 +B5G sp2_sp3_3 C20 N16 C17 C18 180.000 20.0 6 +B5G sp2_sp3_4 S26 C1 C6 N5 180.000 20.0 6 +B5G sp3_sp3_4 C1 C6 N5 C27 180.000 10.0 3 +B5G sp3_sp3_5 N16 C17 C18 C19 60.000 10.0 3 +B5G sp3_sp3_6 C17 C18 C19 C15 -60.000 10.0 3 +B5G const_4 C28 C29 C30 C34 180.000 0.0 1 +B5G const_5 C34 C30 C31 C32 180.000 0.0 1 +B5G const_6 C11 C10 C9 C8 0.000 0.0 1 +B5G const_7 C9 C10 C11 C13 180.000 0.0 1 +B5G const_8 C30 C31 C32 C33 0.000 0.0 1 +B5G const_9 C31 C32 C33 C28 0.000 0.0 1 +B5G sp2_sp2_3 O21 C20 N16 C15 0.000 5.0 2 +B5G sp2_sp2_4 O21 C20 N22 C28 0.000 5.0 2 +B5G sp2_sp2_5 S26 C24 N23 C13 180.000 5.0 2 +B5G const_10 N23 C24 N25 C2 180.000 0.0 1 +B5G const_11 N23 C24 S26 C1 180.000 0.0 1 +B5G sp2_sp2_6 C33 C28 N22 C20 180.000 5.0 2 +B5G const_12 N22 C28 C29 C30 180.000 0.0 1 +B5G const_13 N22 C28 C33 C32 180.000 0.0 1 +B5G const_14 C6 C1 S26 C24 180.000 0.0 1 +B5G const_15 S26 C1 C2 N25 0.000 0.0 1 +B5G const_16 C1 C2 N25 C24 0.000 0.0 1 +B5G sp2_sp3_5 C1 C2 C3 C4 0.000 20.0 6 +B5G sp3_sp3_7 H11 C27 N5 C6 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -332,84 +400,121 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -B5G chir_1 N5 C6 C4 C27 positive -B5G chir_2 C15 N16 C7 C19 negative +B5G chir_1 C15 N16 C7 C19 negative +B5G chir_2 N5 C6 C4 C27 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -B5G plan-1 C10 0.020 -B5G plan-1 C11 0.020 -B5G plan-1 C12 0.020 -B5G plan-1 C13 0.020 -B5G plan-1 C15 0.020 -B5G plan-1 C7 0.020 -B5G plan-1 C8 0.020 -B5G plan-1 C9 0.020 -B5G plan-1 H10 0.020 -B5G plan-1 H14 0.020 -B5G plan-1 H5 0.020 -B5G plan-1 H9 0.020 -B5G plan-2 C1 0.020 -B5G plan-2 C2 0.020 -B5G plan-2 C24 0.020 -B5G plan-2 C3 0.020 -B5G plan-2 C6 0.020 -B5G plan-2 N23 0.020 -B5G plan-2 N25 0.020 -B5G plan-2 S26 0.020 -B5G plan-3 C28 0.020 -B5G plan-3 C29 0.020 -B5G plan-3 C30 0.020 -B5G plan-3 C31 0.020 -B5G plan-3 C32 0.020 -B5G plan-3 C33 0.020 -B5G plan-3 C34 0.020 -B5G plan-3 H24 0.020 -B5G plan-3 H25 0.020 -B5G plan-3 H26 0.020 -B5G plan-3 H27 0.020 -B5G plan-3 N22 0.020 -B5G plan-4 C20 0.020 -B5G plan-4 N16 0.020 -B5G plan-4 N22 0.020 -B5G plan-4 O21 0.020 -B5G plan-5 C11 0.020 -B5G plan-5 C13 0.020 -B5G plan-5 N23 0.020 -B5G plan-5 O14 0.020 -B5G plan-6 C15 0.020 -B5G plan-6 C17 0.020 -B5G plan-6 C20 0.020 -B5G plan-6 N16 0.020 -B5G plan-7 C20 0.020 -B5G plan-7 C28 0.020 -B5G plan-7 H22 0.020 -B5G plan-7 N22 0.020 -B5G plan-8 C13 0.020 -B5G plan-8 C24 0.020 -B5G plan-8 H23 0.020 -B5G plan-8 N23 0.020 +B5G plan-1 C10 0.020 +B5G plan-1 C11 0.020 +B5G plan-1 C12 0.020 +B5G plan-1 C13 0.020 +B5G plan-1 C15 0.020 +B5G plan-1 C7 0.020 +B5G plan-1 C8 0.020 +B5G plan-1 C9 0.020 +B5G plan-1 H10 0.020 +B5G plan-1 H14 0.020 +B5G plan-1 H5 0.020 +B5G plan-1 H9 0.020 +B5G plan-2 C1 0.020 +B5G plan-2 C2 0.020 +B5G plan-2 C24 0.020 +B5G plan-2 C3 0.020 +B5G plan-2 C6 0.020 +B5G plan-2 N23 0.020 +B5G plan-2 N25 0.020 +B5G plan-2 S26 0.020 +B5G plan-3 C28 0.020 +B5G plan-3 C29 0.020 +B5G plan-3 C30 0.020 +B5G plan-3 C31 0.020 +B5G plan-3 C32 0.020 +B5G plan-3 C33 0.020 +B5G plan-3 C34 0.020 +B5G plan-3 H24 0.020 +B5G plan-3 H25 0.020 +B5G plan-3 H26 0.020 +B5G plan-3 H27 0.020 +B5G plan-3 N22 0.020 +B5G plan-4 C20 0.020 +B5G plan-4 N16 0.020 +B5G plan-4 N22 0.020 +B5G plan-4 O21 0.020 +B5G plan-5 C11 0.020 +B5G plan-5 C13 0.020 +B5G plan-5 N23 0.020 +B5G plan-5 O14 0.020 +B5G plan-6 C15 0.020 +B5G plan-6 C17 0.020 +B5G plan-6 C20 0.020 +B5G plan-6 N16 0.020 +B5G plan-7 C20 0.020 +B5G plan-7 C28 0.020 +B5G plan-7 H22 0.020 +B5G plan-7 N22 0.020 +B5G plan-8 C13 0.020 +B5G plan-8 C24 0.020 +B5G plan-8 H23 0.020 +B5G plan-8 N23 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B5G ring-1 C4 NO +B5G ring-1 C6 NO +B5G ring-1 C1 NO +B5G ring-1 C2 NO +B5G ring-1 C3 NO +B5G ring-1 N5 NO +B5G ring-2 C10 YES +B5G ring-2 C9 YES +B5G ring-2 C11 YES +B5G ring-2 C12 YES +B5G ring-2 C7 YES +B5G ring-2 C8 YES +B5G ring-3 C15 NO +B5G ring-3 N16 NO +B5G ring-3 C17 NO +B5G ring-3 C18 NO +B5G ring-3 C19 NO +B5G ring-4 C24 YES +B5G ring-4 C1 YES +B5G ring-4 C2 YES +B5G ring-4 N25 YES +B5G ring-4 S26 YES +B5G ring-5 C28 YES +B5G ring-5 C29 YES +B5G ring-5 C30 YES +B5G ring-5 C31 YES +B5G ring-5 C32 YES +B5G ring-5 C33 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -B5G SMILES ACDLabs 12.01 C1Cc5c(CN1C)sc(NC(c2cccc(c2)C4CCCN4C(Nc3cc(C#N)ccc3)=O)=O)n5 -B5G InChI InChI 1.03 InChI=1S/C26H26N6O2S/c1-31-12-10-21-23(16-31)35-25(29-21)30-24(33)19-7-3-6-18(14-19)22-9-4-11-32(22)26(34)28-20-8-2-5-17(13-20)15-27/h2-3,5-8,13-14,22H,4,9-12,16H2,1H3,(H,28,34)(H,29,30,33)/t22-/m1/s1 -B5G InChIKey InChI 1.03 WSCPCHMPNPSKDY-JOCHJYFZSA-N -B5G SMILES_CANONICAL CACTVS 3.385 CN1CCc2nc(NC(=O)c3cccc(c3)[C@H]4CCCN4C(=O)Nc5cccc(c5)C#N)sc2C1 -B5G SMILES CACTVS 3.385 CN1CCc2nc(NC(=O)c3cccc(c3)[CH]4CCCN4C(=O)Nc5cccc(c5)C#N)sc2C1 -B5G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CN1CCc2c(sc(n2)NC(=O)c3cccc(c3)[C@H]4CCCN4C(=O)Nc5cccc(c5)C#N)C1 -B5G SMILES "OpenEye OEToolkits" 2.0.6 CN1CCc2c(sc(n2)NC(=O)c3cccc(c3)C4CCCN4C(=O)Nc5cccc(c5)C#N)C1 +B5G SMILES ACDLabs 12.01 "C1Cc5c(CN1C)sc(NC(c2cccc(c2)C4CCCN4C(Nc3cc(C#N)ccc3)=O)=O)n5" +B5G InChI InChI 1.03 "InChI=1S/C26H26N6O2S/c1-31-12-10-21-23(16-31)35-25(29-21)30-24(33)19-7-3-6-18(14-19)22-9-4-11-32(22)26(34)28-20-8-2-5-17(13-20)15-27/h2-3,5-8,13-14,22H,4,9-12,16H2,1H3,(H,28,34)(H,29,30,33)/t22-/m1/s1" +B5G InChIKey InChI 1.03 WSCPCHMPNPSKDY-JOCHJYFZSA-N +B5G SMILES_CANONICAL CACTVS 3.385 "CN1CCc2nc(NC(=O)c3cccc(c3)[C@H]4CCCN4C(=O)Nc5cccc(c5)C#N)sc2C1" +B5G SMILES CACTVS 3.385 "CN1CCc2nc(NC(=O)c3cccc(c3)[CH]4CCCN4C(=O)Nc5cccc(c5)C#N)sc2C1" +B5G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCc2c(sc(n2)NC(=O)c3cccc(c3)[C@H]4CCCN4C(=O)Nc5cccc(c5)C#N)C1" +B5G SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCc2c(sc(n2)NC(=O)c3cccc(c3)C4CCCN4C(=O)Nc5cccc(c5)C#N)C1" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -B5G acedrg 243 "dictionary generator" -B5G acedrg_database 11 "data source" -B5G rdkit 2017.03.2 "Chemoinformatics tool" -B5G refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B5G acedrg 326 "dictionary generator" +B5G acedrg_database 12 "data source" +B5G rdkit 2023.03.3 "Chemoinformatics tool" +B5G servalcat 0.4.120 'optimization tool' diff --git a/b/B5R.cif b/b/B5R.cif index 740aaf799..fb7d166cd 100644 --- a/b/B5R.cif +++ b/b/B5R.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,112 +7,160 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -B5R B5R (2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide NON-POLYMER 41 28 . -# +B5R B5R "(2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide" NON-POLYMER 41 28 . + data_comp_B5R -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B5R C21 C CR16 0 28.058 1.223 7.398 -B5R C20 C CR6 0 27.766 1.416 8.722 -B5R F20 F F 0 26.486 1.661 9.078 -B5R C19 C CR6 0 28.743 1.366 9.688 -B5R CL19 CL CL 0 28.319 1.617 11.344 -B5R C18 C CR16 0 30.059 1.114 9.327 -B5R C17 C CR16 0 30.381 0.914 7.998 -B5R C16 C CR6 0 29.382 0.972 7.033 -B5R O14 O O2 0 29.690 0.773 5.711 -B5R C13 C CH2 0 30.647 1.650 5.091 -B5R C11 C CT 0 30.607 1.496 3.577 -B5R O11 O OH1 0 31.628 2.358 3.067 -B5R C12 C CH3 0 30.997 0.072 3.186 -B5R C10 C C 0 29.251 1.873 2.992 -B5R O10 O O 0 28.585 1.087 2.329 -B5R N9 N NH1 0 28.833 3.135 3.250 -B5R C6 C CR6 0 27.532 3.575 3.598 -B5R C5 C CR16 0 26.635 2.758 4.288 -B5R C1 C CR16 0 27.152 4.864 3.241 -B5R C2 C CR16 0 25.896 5.338 3.562 -B5R C3 C CR6 0 24.988 4.532 4.249 -B5R C8 C CSP 0 23.687 5.072 4.561 -B5R N8 N NSP 0 22.636 5.464 4.807 -B5R C4 C CR6 0 25.353 3.211 4.626 -B5R C7 C CT 0 24.395 2.296 5.377 -B5R F2 F F 0 23.270 2.065 4.707 -B5R F1 F F 0 24.898 1.093 5.645 -B5R F3 F F 0 24.024 2.792 6.554 -B5R H21 H H 0 27.378 1.260 6.747 -B5R H18 H H 0 30.727 1.080 9.986 -B5R H17 H H 0 31.274 0.744 7.751 -B5R H13 H H 0 31.550 1.436 5.410 -B5R H13A H H 0 30.450 2.584 5.325 -B5R HO11 H H 0 31.657 2.321 2.218 -B5R H12 H H 0 30.323 -0.554 3.506 -B5R H12A H H 0 31.857 -0.150 3.585 -B5R H12B H H 0 31.064 0.007 2.218 -B5R HN9 H H 0 29.438 3.767 3.184 -B5R H5 H H 0 26.896 1.887 4.528 -B5R H1 H H 0 27.756 5.417 2.777 -B5R H2 H H 0 25.655 6.207 3.314 +B5R C21 C21 C CR16 0 -4.249 -2.374 2.177 +B5R C20 C20 C CR6 0 -4.345 -3.658 2.651 +B5R F20 F20 F F 0 -5.563 -4.147 2.970 +B5R C19 C19 C CR6 0 -3.231 -4.452 2.805 +B5R CL19 CL19 CL CL 0 -3.405 -6.064 3.405 +B5R C18 C18 C CR16 0 -1.985 -3.953 2.478 +B5R C17 C17 C CR16 0 -1.861 -2.664 2.001 +B5R C16 C16 C CR6 0 -2.993 -1.871 1.849 +B5R O14 O14 O O 0 -3.025 -0.572 1.385 +B5R C13 C13 C CH2 0 -1.968 0.311 0.954 +B5R C11 C11 C CT 0 -1.694 0.201 -0.552 +B5R O11 O11 O OH1 0 -1.176 -1.081 -0.813 +B5R C12 C12 C CH3 0 -2.962 0.369 -1.408 +B5R C10 C10 C C 0 -0.661 1.292 -0.948 +B5R O10 O10 O O 0 -1.045 2.406 -1.267 +B5R N9 N9 N NH1 0 0.646 0.904 -0.906 +B5R C6 C6 C CR6 0 1.845 1.654 -1.072 +B5R C5 C5 C CR16 0 3.022 0.924 -1.291 +B5R C1 C1 C CR16 0 1.928 3.040 -0.956 +B5R C2 C2 C CR16 0 3.139 3.682 -1.109 +B5R C3 C3 C CR6 0 4.302 2.954 -1.356 +B5R C8 C8 C CSP 0 5.539 3.682 -1.503 +B5R N8 N8 N NSP 0 6.519 4.260 -1.620 +B5R C4 C4 C CR6 0 4.247 1.554 -1.453 +B5R C7 C7 C CT 0 5.494 0.748 -1.720 +B5R F2 F2 F F 0 6.069 1.050 -2.873 +B5R F1 F1 F F 0 5.297 -0.561 -1.789 +B5R F3 F3 F F 0 6.413 0.889 -0.780 +B5R H21 H21 H H 0 -5.020 -1.844 2.078 +B5R H18 H18 H H 0 -1.224 -4.493 2.582 +B5R H17 H17 H H 0 -1.010 -2.330 1.780 +B5R H13 H13 H H 0 -1.143 0.108 1.440 +B5R H13A H13A H H 0 -2.211 1.238 1.163 +B5R HO11 HO11 H H 0 -0.976 -1.202 -1.626 +B5R H12 H12 H H 0 -2.718 0.376 -2.349 +B5R H12A H12A H H 0 -3.412 1.203 -1.187 +B5R H12B H12B H H 0 -3.567 -0.374 -1.243 +B5R HN9 HN9 H H 0 0.761 0.048 -0.725 +B5R H5 H5 H H 0 2.968 -0.012 -1.363 +B5R H1 H1 H H 0 1.154 3.546 -0.791 +B5R H2 H2 H H 0 3.176 4.618 -1.044 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B5R C21 C[6a](C[6a]C[6a]F)(C[6a]C[6a]O)(H){1|Cl<1>,1|C<3>,1|H<1>} +B5R C20 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(F){1|C<3>,1|H<1>,1|O<2>} +B5R F20 F(C[6a]C[6a]2) +B5R C19 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(Cl){1|C<3>,2|H<1>} +B5R CL19 Cl(C[6a]C[6a]2) +B5R C18 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|O<2>} +B5R C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|Cl<1>,1|C<3>,1|H<1>} +B5R C16 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|F<1>,1|H<1>} +B5R O14 O(C[6a]C[6a]2)(CCHH) +B5R C13 C(OC[6a])(CCCO)(H)2 +B5R C11 C(CHHO)(CH3)(CNO)(OH) +B5R O11 O(CC3)(H) +B5R C12 C(CCCO)(H)3 +B5R C10 C(NC[6a]H)(CCCO)(O) +B5R O10 O(CCN) +B5R N9 N(C[6a]C[6a]2)(CCO)(H) +B5R C6 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|C<4>,1|H<1>} +B5R C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +B5R C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +B5R C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +B5R C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +B5R C8 C(C[6a]C[6a]2)(N) +B5R N8 N(CC[6a]) +B5R C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CF3){1|C<3>,1|H<1>,1|N<3>} +B5R C7 C(C[6a]C[6a]2)(F)3 +B5R F2 F(CC[6a]FF) +B5R F1 F(CC[6a]FF) +B5R F3 F(CC[6a]FF) +B5R H21 H(C[6a]C[6a]2) +B5R H18 H(C[6a]C[6a]2) +B5R H17 H(C[6a]C[6a]2) +B5R H13 H(CCHO) +B5R H13A H(CCHO) +B5R HO11 H(OC) +B5R H12 H(CCHH) +B5R H12A H(CCHH) +B5R H12B H(CCHH) +B5R HN9 H(NC[6a]C) +B5R H5 H(C[6a]C[6a]2) +B5R H1 H(C[6a]C[6a]2) +B5R H2 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B5R C21 C20 DOUBLE y 1.364 0.0122 1.364 0.0122 -B5R C21 C16 SINGLE y 1.393 0.0100 1.393 0.0100 -B5R C20 F20 SINGLE n 1.351 0.0100 1.351 0.0100 -B5R C20 C19 SINGLE y 1.369 0.0120 1.369 0.0120 -B5R C19 CL19 SINGLE n 1.728 0.0100 1.728 0.0100 -B5R C19 C18 DOUBLE y 1.383 0.0101 1.383 0.0101 -B5R C18 C17 SINGLE y 1.378 0.0100 1.378 0.0100 -B5R C17 C16 DOUBLE y 1.386 0.0109 1.386 0.0109 -B5R C16 O14 SINGLE n 1.369 0.0106 1.369 0.0106 -B5R O14 C13 SINGLE n 1.436 0.0106 1.436 0.0106 -B5R C13 C11 SINGLE n 1.516 0.0194 1.516 0.0194 -B5R C11 O11 SINGLE n 1.428 0.0167 1.428 0.0167 -B5R C11 C12 SINGLE n 1.524 0.0114 1.524 0.0114 -B5R C11 C10 SINGLE n 1.516 0.0124 1.516 0.0124 -B5R C10 O10 DOUBLE n 1.223 0.0143 1.223 0.0143 -B5R C10 N9 SINGLE n 1.350 0.0120 1.350 0.0120 -B5R N9 C6 SINGLE n 1.414 0.0100 1.414 0.0100 -B5R C6 C5 DOUBLE y 1.391 0.0100 1.391 0.0100 -B5R C6 C1 SINGLE y 1.388 0.0100 1.388 0.0100 -B5R C5 C4 SINGLE y 1.393 0.0100 1.393 0.0100 -B5R C1 C2 DOUBLE y 1.377 0.0100 1.377 0.0100 -B5R C2 C3 SINGLE y 1.392 0.0100 1.392 0.0100 -B5R C3 C8 SINGLE n 1.440 0.0102 1.440 0.0102 -B5R C3 C4 DOUBLE y 1.400 0.0153 1.400 0.0153 -B5R C8 N8 TRIPLE n 1.149 0.0200 1.149 0.0200 -B5R C4 C7 SINGLE n 1.509 0.0138 1.509 0.0138 -B5R C7 F2 SINGLE n 1.329 0.0183 1.329 0.0183 -B5R C7 F1 SINGLE n 1.329 0.0183 1.329 0.0183 -B5R C7 F3 SINGLE n 1.329 0.0183 1.329 0.0183 -B5R C21 H21 SINGLE n 1.082 0.0130 0.943 0.0167 -B5R C18 H18 SINGLE n 1.082 0.0130 0.939 0.0155 -B5R C17 H17 SINGLE n 1.082 0.0130 0.942 0.0200 -B5R C13 H13 SINGLE n 1.089 0.0100 0.982 0.0153 -B5R C13 H13A SINGLE n 1.089 0.0100 0.982 0.0153 -B5R O11 HO11 SINGLE n 0.970 0.0120 0.848 0.0200 -B5R C12 H12 SINGLE n 1.089 0.0100 0.973 0.0141 -B5R C12 H12A SINGLE n 1.089 0.0100 0.973 0.0141 -B5R C12 H12B SINGLE n 1.089 0.0100 0.973 0.0141 -B5R N9 HN9 SINGLE n 1.016 0.0100 0.874 0.0200 -B5R C5 H5 SINGLE n 1.082 0.0130 0.942 0.0139 -B5R C1 H1 SINGLE n 1.082 0.0130 0.941 0.0138 -B5R C2 H2 SINGLE n 1.082 0.0130 0.936 0.0143 +B5R C21 C20 DOUBLE y 1.373 0.0119 1.373 0.0119 +B5R C21 C16 SINGLE y 1.393 0.0100 1.393 0.0100 +B5R C20 F20 SINGLE n 1.351 0.0100 1.351 0.0100 +B5R C20 C19 SINGLE y 1.376 0.0123 1.376 0.0123 +B5R C19 CL19 SINGLE n 1.729 0.0100 1.729 0.0100 +B5R C19 C18 DOUBLE y 1.380 0.0110 1.380 0.0110 +B5R C18 C17 SINGLE y 1.380 0.0108 1.380 0.0108 +B5R C17 C16 DOUBLE y 1.385 0.0121 1.385 0.0121 +B5R C16 O14 SINGLE n 1.372 0.0112 1.372 0.0112 +B5R O14 C13 SINGLE n 1.433 0.0141 1.433 0.0141 +B5R C13 C11 SINGLE n 1.522 0.0200 1.522 0.0200 +B5R C11 O11 SINGLE n 1.404 0.0100 1.404 0.0100 +B5R C11 C12 SINGLE n 1.528 0.0127 1.528 0.0127 +B5R C11 C10 SINGLE n 1.523 0.0184 1.523 0.0184 +B5R C10 O10 DOUBLE n 1.218 0.0100 1.218 0.0100 +B5R C10 N9 SINGLE n 1.355 0.0100 1.355 0.0100 +B5R N9 C6 SINGLE n 1.414 0.0100 1.414 0.0100 +B5R C6 C5 DOUBLE y 1.399 0.0100 1.399 0.0100 +B5R C6 C1 SINGLE y 1.391 0.0100 1.391 0.0100 +B5R C5 C4 SINGLE y 1.381 0.0100 1.381 0.0100 +B5R C1 C2 DOUBLE y 1.381 0.0100 1.381 0.0100 +B5R C2 C3 SINGLE y 1.396 0.0100 1.396 0.0100 +B5R C3 C8 SINGLE n 1.442 0.0100 1.442 0.0100 +B5R C3 C4 DOUBLE y 1.401 0.0100 1.401 0.0100 +B5R C8 N8 TRIPLE n 1.143 0.0104 1.143 0.0104 +B5R C4 C7 SINGLE n 1.502 0.0100 1.502 0.0100 +B5R C7 F2 SINGLE n 1.323 0.0200 1.323 0.0200 +B5R C7 F1 SINGLE n 1.323 0.0200 1.323 0.0200 +B5R C7 F3 SINGLE n 1.323 0.0200 1.323 0.0200 +B5R C21 H21 SINGLE n 1.085 0.0150 0.941 0.0140 +B5R C18 H18 SINGLE n 1.085 0.0150 0.939 0.0161 +B5R C17 H17 SINGLE n 1.085 0.0150 0.941 0.0163 +B5R C13 H13 SINGLE n 1.092 0.0100 0.980 0.0161 +B5R C13 H13A SINGLE n 1.092 0.0100 0.980 0.0161 +B5R O11 HO11 SINGLE n 0.972 0.0180 0.840 0.0200 +B5R C12 H12 SINGLE n 1.092 0.0100 0.972 0.0176 +B5R C12 H12A SINGLE n 1.092 0.0100 0.972 0.0176 +B5R C12 H12B SINGLE n 1.092 0.0100 0.972 0.0176 +B5R N9 HN9 SINGLE n 1.013 0.0120 0.879 0.0200 +B5R C5 H5 SINGLE n 1.085 0.0150 0.941 0.0133 +B5R C1 H1 SINGLE n 1.085 0.0150 0.942 0.0140 +B5R C2 H2 SINGLE n 1.085 0.0150 0.940 0.0176 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -121,75 +168,76 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B5R C20 C21 C16 118.600 1.50 -B5R C20 C21 H21 120.616 1.50 -B5R C16 C21 H21 120.784 1.50 -B5R C21 C20 F20 118.989 1.50 -B5R C21 C20 C19 121.249 1.50 -B5R F20 C20 C19 119.762 1.50 -B5R C20 C19 CL19 119.717 1.50 -B5R C20 C19 C18 119.542 1.50 -B5R CL19 C19 C18 120.741 1.50 -B5R C19 C18 C17 119.601 1.50 -B5R C19 C18 H18 120.036 1.50 -B5R C17 C18 H18 120.363 1.50 -B5R C18 C17 C16 119.844 1.50 -B5R C18 C17 H17 119.916 1.50 -B5R C16 C17 H17 120.241 1.50 -B5R C21 C16 C17 121.164 1.50 -B5R C21 C16 O14 119.982 3.00 -B5R C17 C16 O14 118.853 3.00 -B5R C16 O14 C13 117.464 1.77 -B5R O14 C13 C11 107.754 2.90 -B5R O14 C13 H13 110.003 1.50 -B5R O14 C13 H13A 110.003 1.50 -B5R C11 C13 H13 109.155 1.50 -B5R C11 C13 H13A 109.155 1.50 -B5R H13 C13 H13A 108.500 1.50 -B5R C13 C11 O11 109.482 3.00 -B5R C13 C11 C12 111.094 2.85 -B5R C13 C11 C10 111.511 2.91 -B5R O11 C11 C12 108.031 2.01 -B5R O11 C11 C10 111.272 2.01 -B5R C12 C11 C10 109.280 2.11 -B5R C11 O11 HO11 109.172 2.84 -B5R C11 C12 H12 109.538 1.50 -B5R C11 C12 H12A 109.538 1.50 -B5R C11 C12 H12B 109.538 1.50 -B5R H12 C12 H12A 109.441 1.50 -B5R H12 C12 H12B 109.441 1.50 -B5R H12A C12 H12B 109.441 1.50 -B5R C11 C10 O10 121.184 3.00 -B5R C11 C10 N9 115.776 1.98 -B5R O10 C10 N9 123.040 1.50 -B5R C10 N9 C6 127.405 2.00 -B5R C10 N9 HN9 116.687 1.78 -B5R C6 N9 HN9 115.908 1.69 -B5R N9 C6 C5 119.937 3.00 -B5R N9 C6 C1 120.255 3.00 -B5R C5 C6 C1 119.813 1.50 -B5R C6 C5 C4 120.789 1.50 -B5R C6 C5 H5 119.851 1.50 -B5R C4 C5 H5 119.360 1.50 -B5R C6 C1 C2 120.309 1.50 -B5R C6 C1 H1 119.745 1.50 -B5R C2 C1 H1 119.946 1.50 -B5R C1 C2 C3 120.193 1.50 -B5R C1 C2 H2 119.696 1.50 -B5R C3 C2 H2 120.110 1.50 -B5R C2 C3 C8 119.845 1.50 -B5R C2 C3 C4 120.082 1.50 -B5R C8 C3 C4 120.073 1.54 -B5R C3 C8 N8 177.968 1.50 -B5R C5 C4 C3 118.813 1.50 -B5R C5 C4 C7 119.913 1.50 -B5R C3 C4 C7 121.273 1.50 -B5R C4 C7 F2 112.758 1.50 -B5R C4 C7 F1 112.758 1.50 -B5R C4 C7 F3 112.758 1.50 -B5R F2 C7 F1 105.974 1.50 -B5R F2 C7 F3 105.974 1.50 -B5R F1 C7 F3 105.974 1.50 +B5R C20 C21 C16 118.727 1.50 +B5R C20 C21 H21 120.457 1.50 +B5R C16 C21 H21 120.816 1.50 +B5R C21 C20 F20 119.024 1.50 +B5R C21 C20 C19 121.236 1.50 +B5R F20 C20 C19 119.740 1.50 +B5R C20 C19 CL19 119.887 1.50 +B5R C20 C19 C18 119.251 1.50 +B5R CL19 C19 C18 120.863 1.50 +B5R C19 C18 C17 119.538 1.50 +B5R C19 C18 H18 120.114 1.50 +B5R C17 C18 H18 120.349 1.50 +B5R C18 C17 C16 119.803 1.50 +B5R C18 C17 H17 119.986 1.50 +B5R C16 C17 H17 120.211 1.50 +B5R C21 C16 C17 121.446 1.50 +B5R C21 C16 O14 119.849 3.00 +B5R C17 C16 O14 118.705 3.00 +B5R C16 O14 C13 117.354 3.00 +B5R O14 C13 C11 107.825 3.00 +B5R O14 C13 H13 109.984 1.50 +B5R O14 C13 H13A 109.984 1.50 +B5R C11 C13 H13 109.091 1.59 +B5R C11 C13 H13A 109.091 1.59 +B5R H13 C13 H13A 108.451 2.30 +B5R C13 C11 O11 109.581 3.00 +B5R C13 C11 C12 110.837 3.00 +B5R C13 C11 C10 111.339 3.00 +B5R O11 C11 C12 108.642 3.00 +B5R O11 C11 C10 109.068 1.50 +B5R C12 C11 C10 108.127 1.60 +B5R C11 O11 HO11 109.129 3.00 +B5R C11 C12 H12 109.695 2.12 +B5R C11 C12 H12A 109.695 2.12 +B5R C11 C12 H12B 109.695 2.12 +B5R H12 C12 H12A 109.423 1.92 +B5R H12 C12 H12B 109.423 1.92 +B5R H12A C12 H12B 109.423 1.92 +B5R C11 C10 O10 120.598 1.50 +B5R C11 C10 N9 114.374 1.50 +B5R O10 C10 N9 125.029 1.50 +B5R C10 N9 C6 128.218 1.50 +B5R C10 N9 HN9 115.154 3.00 +B5R C6 N9 HN9 116.628 3.00 +B5R N9 C6 C5 119.740 3.00 +B5R N9 C6 C1 120.176 3.00 +B5R C5 C6 C1 120.085 1.50 +B5R C6 C5 C4 120.452 1.50 +B5R C6 C5 H5 119.615 1.50 +B5R C4 C5 H5 119.933 1.50 +B5R C6 C1 C2 120.584 1.50 +B5R C6 C1 H1 119.597 1.50 +B5R C2 C1 H1 119.820 1.50 +B5R C1 C2 C3 120.578 1.50 +B5R C1 C2 H2 119.483 1.50 +B5R C3 C2 H2 119.939 1.50 +B5R C2 C3 C8 119.153 1.68 +B5R C2 C3 C4 119.628 1.50 +B5R C8 C3 C4 121.219 1.50 +B5R C3 C8 N8 180.000 3.00 +B5R C5 C4 C3 118.674 1.50 +B5R C5 C4 C7 120.153 1.50 +B5R C3 C4 C7 121.172 1.50 +B5R C4 C7 F2 112.688 1.50 +B5R C4 C7 F1 112.688 1.50 +B5R C4 C7 F3 112.688 1.50 +B5R F2 C7 F1 105.767 3.00 +B5R F2 C7 F3 105.767 3.00 +B5R F1 C7 F3 105.767 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -200,28 +248,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B5R const_sp2_sp2_3 F20 C20 C21 C16 180.000 5.0 2 -B5R const_43 O14 C16 C21 C20 180.000 10.0 2 -B5R sp3_sp3_13 C13 C11 O11 HO11 180.000 10.0 3 -B5R sp3_sp3_16 C13 C11 C12 H12 180.000 10.0 3 -B5R sp2_sp3_1 O10 C10 C11 C13 0.000 10.0 6 -B5R sp2_sp2_3 C11 C10 N9 C6 180.000 5.0 2 -B5R sp2_sp2_7 C5 C6 N9 C10 180.000 5.0 2 -B5R const_22 C4 C5 C6 N9 180.000 10.0 2 -B5R const_46 C2 C1 C6 N9 180.000 10.0 2 -B5R const_27 C7 C4 C5 C6 180.000 10.0 2 -B5R const_37 C6 C1 C2 C3 0.000 10.0 2 -B5R const_34 C1 C2 C3 C8 180.000 10.0 2 -B5R const_sp2_sp2_8 CL19 C19 C20 F20 0.000 5.0 2 -B5R other_tor_1 N8 C8 C3 C2 90.000 10.0 1 -B5R const_32 C8 C3 C4 C7 0.000 10.0 2 -B5R sp2_sp3_7 C5 C4 C7 F2 150.000 10.0 6 -B5R const_10 C17 C18 C19 CL19 180.000 10.0 2 -B5R const_13 C16 C17 C18 C19 0.000 10.0 2 -B5R const_19 O14 C16 C17 C18 180.000 10.0 2 -B5R sp2_sp2_1 C21 C16 O14 C13 180.000 5.0 2 -B5R sp3_sp3_1 C11 C13 O14 C16 180.000 10.0 3 -B5R sp3_sp3_4 O11 C11 C13 O14 180.000 10.0 3 +B5R const_0 F20 C20 C21 C16 180.000 0.0 1 +B5R const_1 O14 C16 C21 C20 180.000 0.0 1 +B5R sp3_sp3_1 C13 C11 O11 HO11 180.000 10.0 3 +B5R sp3_sp3_2 C13 C11 C12 H12 180.000 10.0 3 +B5R sp2_sp3_1 O10 C10 C11 C13 0.000 20.0 6 +B5R sp2_sp2_1 C11 C10 N9 C6 180.000 5.0 2 +B5R sp2_sp2_2 C5 C6 N9 C10 180.000 5.0 2 +B5R const_2 C4 C5 C6 N9 180.000 0.0 1 +B5R const_3 C2 C1 C6 N9 180.000 0.0 1 +B5R const_4 C7 C4 C5 C6 180.000 0.0 1 +B5R const_5 C6 C1 C2 C3 0.000 0.0 1 +B5R const_6 C1 C2 C3 C8 180.000 0.0 1 +B5R const_7 CL19 C19 C20 F20 0.000 0.0 1 +B5R const_8 C8 C3 C4 C7 0.000 0.0 1 +B5R sp2_sp3_2 C5 C4 C7 F2 150.000 20.0 6 +B5R const_9 C17 C18 C19 CL19 180.000 0.0 1 +B5R const_10 C16 C17 C18 C19 0.000 0.0 1 +B5R const_11 O14 C16 C17 C18 180.000 0.0 1 +B5R sp2_sp2_3 C21 C16 O14 C13 180.000 5.0 2 +B5R sp2_sp3_3 C11 C13 O14 C16 180.000 20.0 3 +B5R sp3_sp3_3 O11 C11 C13 O14 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -230,64 +278,85 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -B5R chir_1 C11 O11 C10 C13 positive -B5R chir_2 C7 F2 F1 F3 both +B5R chir_1 C11 O11 C10 C13 positive +B5R chir_2 C7 F2 F1 F3 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -B5R plan-1 C16 0.020 -B5R plan-1 C17 0.020 -B5R plan-1 C18 0.020 -B5R plan-1 C19 0.020 -B5R plan-1 C20 0.020 -B5R plan-1 C21 0.020 -B5R plan-1 CL19 0.020 -B5R plan-1 F20 0.020 -B5R plan-1 H17 0.020 -B5R plan-1 H18 0.020 -B5R plan-1 H21 0.020 -B5R plan-1 O14 0.020 -B5R plan-2 C1 0.020 -B5R plan-2 C2 0.020 -B5R plan-2 C3 0.020 -B5R plan-2 C4 0.020 -B5R plan-2 C5 0.020 -B5R plan-2 C6 0.020 -B5R plan-2 C7 0.020 -B5R plan-2 C8 0.020 -B5R plan-2 H1 0.020 -B5R plan-2 H2 0.020 -B5R plan-2 H5 0.020 -B5R plan-2 N9 0.020 -B5R plan-3 C10 0.020 -B5R plan-3 C11 0.020 -B5R plan-3 N9 0.020 -B5R plan-3 O10 0.020 -B5R plan-4 C10 0.020 -B5R plan-4 C6 0.020 -B5R plan-4 HN9 0.020 -B5R plan-4 N9 0.020 +B5R plan-1 C16 0.020 +B5R plan-1 C17 0.020 +B5R plan-1 C18 0.020 +B5R plan-1 C19 0.020 +B5R plan-1 C20 0.020 +B5R plan-1 C21 0.020 +B5R plan-1 CL19 0.020 +B5R plan-1 F20 0.020 +B5R plan-1 H17 0.020 +B5R plan-1 H18 0.020 +B5R plan-1 H21 0.020 +B5R plan-1 O14 0.020 +B5R plan-2 C1 0.020 +B5R plan-2 C2 0.020 +B5R plan-2 C3 0.020 +B5R plan-2 C4 0.020 +B5R plan-2 C5 0.020 +B5R plan-2 C6 0.020 +B5R plan-2 C7 0.020 +B5R plan-2 C8 0.020 +B5R plan-2 H1 0.020 +B5R plan-2 H2 0.020 +B5R plan-2 H5 0.020 +B5R plan-2 N9 0.020 +B5R plan-3 C10 0.020 +B5R plan-3 C11 0.020 +B5R plan-3 N9 0.020 +B5R plan-3 O10 0.020 +B5R plan-4 C10 0.020 +B5R plan-4 C6 0.020 +B5R plan-4 HN9 0.020 +B5R plan-4 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B5R ring-1 C21 YES +B5R ring-1 C20 YES +B5R ring-1 C19 YES +B5R ring-1 C18 YES +B5R ring-1 C17 YES +B5R ring-1 C16 YES +B5R ring-2 C6 YES +B5R ring-2 C5 YES +B5R ring-2 C1 YES +B5R ring-2 C2 YES +B5R ring-2 C3 YES +B5R ring-2 C4 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -B5R SMILES ACDLabs 10.04 Fc2cc(OCC(O)(C(=O)Nc1cc(c(C#N)cc1)C(F)(F)F)C)ccc2Cl -B5R SMILES_CANONICAL CACTVS 3.341 C[C@](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F -B5R SMILES CACTVS 3.341 C[C](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F -B5R SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@](COc1ccc(c(c1)F)Cl)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O -B5R SMILES "OpenEye OEToolkits" 1.5.0 CC(COc1ccc(c(c1)F)Cl)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O -B5R InChI InChI 1.03 InChI=1S/C18H13ClF4N2O3/c1-17(27,9-28-12-4-5-14(19)15(20)7-12)16(26)25-11-3-2-10(8-24)13(6-11)18(21,22)23/h2-7,27H,9H2,1H3,(H,25,26)/t17-/m0/s1 -B5R InChIKey InChI 1.03 SSFVOEAXHZGTRJ-KRWDZBQOSA-N +B5R SMILES ACDLabs 10.04 "Fc2cc(OCC(O)(C(=O)Nc1cc(c(C#N)cc1)C(F)(F)F)C)ccc2Cl" +B5R SMILES_CANONICAL CACTVS 3.341 "C[C@](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F" +B5R SMILES CACTVS 3.341 "C[C](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F" +B5R SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@](COc1ccc(c(c1)F)Cl)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O" +B5R SMILES "OpenEye OEToolkits" 1.5.0 "CC(COc1ccc(c(c1)F)Cl)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O" +B5R InChI InChI 1.03 "InChI=1S/C18H13ClF4N2O3/c1-17(27,9-28-12-4-5-14(19)15(20)7-12)16(26)25-11-3-2-10(8-24)13(6-11)18(21,22)23/h2-7,27H,9H2,1H3,(H,25,26)/t17-/m0/s1" +B5R InChIKey InChI 1.03 SSFVOEAXHZGTRJ-KRWDZBQOSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -B5R acedrg 243 "dictionary generator" -B5R acedrg_database 11 "data source" -B5R rdkit 2017.03.2 "Chemoinformatics tool" -B5R refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B5R acedrg 326 "dictionary generator" +B5R acedrg_database 12 "data source" +B5R rdkit 2023.03.3 "Chemoinformatics tool" +B5R servalcat 0.4.120 'optimization tool' diff --git a/b/B66.cif b/b/B66.cif index 04883b1e9..10eda9b62 100644 --- a/b/B66.cif +++ b/b/B66.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,120 +7,172 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -B66 B66 4-{[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile NON-POLYMER 45 29 . -# +B66 B66 "4-{[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile" NON-POLYMER 45 29 . + data_comp_B66 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B66 C17 C CR16 0 29.707 2.407 8.159 -B66 C18 C CR16 0 29.806 2.513 9.534 -B66 C21 C CR6 0 30.238 1.406 10.264 -B66 N19 N N 1 30.346 1.507 11.714 -B66 O20 O OC -1 29.575 0.853 12.398 -B66 O19 O O 0 31.204 2.241 12.179 -B66 C20 C CR16 0 30.570 0.205 9.638 -B66 C19 C CR16 0 30.467 0.118 8.262 -B66 C16 C CR6 0 30.030 1.214 7.516 -B66 O14 O O2 0 29.902 1.230 6.148 -B66 C13 C CH2 0 29.770 0.002 5.419 -B66 C11 C CT 0 29.438 0.300 3.954 -B66 O11 O OH1 0 30.561 1.021 3.412 -B66 C12 C CH3 0 29.338 -1.008 3.183 -B66 C10 C CH1 0 28.155 1.103 3.744 -B66 O10 O OH1 0 27.083 0.519 4.480 -B66 N9 N NH1 0 28.325 2.529 4.051 -B66 C6 C CR6 0 27.301 3.458 4.020 -B66 C5 C CR16 0 26.180 3.287 3.204 -B66 C1 C CR16 0 27.402 4.604 4.816 -B66 C2 C CR16 0 26.402 5.554 4.805 -B66 C3 C CR6 0 25.275 5.390 3.998 -B66 C8 C CSP 0 24.257 6.411 4.021 -B66 N8 N NSP 0 23.463 7.238 4.110 -B66 C4 C CR6 0 25.150 4.236 3.176 -B66 C7 C CT 0 23.937 4.017 2.280 -B66 F2 F F 0 22.795 3.974 2.960 -B66 F3 F F 0 23.787 4.977 1.373 -B66 F1 F F 0 23.978 2.880 1.588 -B66 H17 H H 0 29.416 3.147 7.654 -B66 H18 H H 0 29.583 3.320 9.964 -B66 H20 H H 0 30.862 -0.536 10.139 -B66 H19 H H 0 30.691 -0.690 7.834 -B66 H13 H H 0 29.062 -0.549 5.810 -B66 H13A H H 0 30.610 -0.500 5.459 -B66 HO11 H H 0 30.402 1.258 2.612 -B66 H12 H H 0 28.522 -1.472 3.433 -B66 H12A H H 0 30.105 -1.568 3.392 -B66 H12B H H 0 29.325 -0.823 2.229 -B66 H15 H H 0 27.933 1.026 2.792 -B66 H16 H H 0 27.059 0.842 5.265 -B66 HN9 H H 0 29.130 2.819 4.265 -B66 H5 H H 0 26.113 2.518 2.666 -B66 H1 H H 0 28.157 4.725 5.364 -B66 H2 H H 0 26.482 6.314 5.345 +B66 C17 C17 C CR16 0 30.154 2.363 8.161 +B66 C18 C18 C CR16 0 30.270 2.508 9.532 +B66 C21 C21 C CR6 0 30.374 1.381 10.327 +B66 N19 N19 N NH0 1 30.498 1.530 11.798 +B66 O20 O20 O OC -1 30.588 0.525 12.492 +B66 O19 O19 O O 0 30.507 2.654 12.284 +B66 C20 C20 C CR16 0 30.363 0.117 9.768 +B66 C19 C19 C CR16 0 30.248 -0.020 8.397 +B66 C16 C16 C CR6 0 30.143 1.105 7.583 +B66 O14 O14 O O 0 30.022 1.116 6.208 +B66 C13 C13 C CH2 0 29.994 -0.008 5.306 +B66 C11 C11 C CT 0 29.565 0.425 3.871 +B66 O11 O11 O OH1 0 30.573 1.373 3.449 +B66 C12 C12 C CH3 0 29.687 -0.781 2.916 +B66 C10 C10 C CH1 0 28.160 1.075 3.783 +B66 O10 O10 O OH1 0 27.189 0.243 4.419 +B66 N9 N9 N NH1 0 28.116 2.443 4.335 +B66 C6 C6 C CR6 0 27.120 3.404 4.100 +B66 C5 C5 C CR16 0 25.980 3.229 3.306 +B66 C1 C1 C CR16 0 27.312 4.635 4.723 +B66 C2 C2 C CR16 0 26.397 5.654 4.564 +B66 C3 C3 C CR6 0 25.263 5.472 3.775 +B66 C8 C8 C CSP 0 24.339 6.573 3.645 +B66 N8 N8 N NSP 0 23.607 7.444 3.541 +B66 C4 C4 C CR6 0 25.047 4.240 3.135 +B66 C7 C7 C CT 0 23.826 4.020 2.277 +B66 F2 F2 F F 0 22.693 4.147 2.947 +B66 F3 F3 F F 0 23.762 4.846 1.245 +B66 F1 F1 F F 0 23.748 2.814 1.732 +B66 H17 H17 H H 0 30.084 3.129 7.617 +B66 H18 H18 H H 0 30.277 3.370 9.909 +B66 H20 H20 H H 0 30.433 -0.653 10.306 +B66 H19 H19 H H 0 30.240 -0.882 8.019 +B66 H13 H13 H H 0 29.364 -0.685 5.635 +B66 H13A H13A H H 0 30.886 -0.415 5.262 +B66 HO11 HO11 H H 0 30.441 1.701 2.682 +B66 H12 H12 H H 0 29.467 -0.506 2.006 +B66 H12A H12A H H 0 29.073 -1.488 3.195 +B66 H12B H12B H H 0 30.601 -1.123 2.932 +B66 H15 H15 H H 0 27.923 1.120 2.821 +B66 H16 H16 H H 0 26.409 0.566 4.320 +B66 HN9 HN9 H H 0 28.746 2.688 4.846 +B66 H5 H5 H H 0 25.840 2.402 2.882 +B66 H1 H1 H H 0 28.073 4.775 5.260 +B66 H2 H2 H H 0 26.543 6.477 4.993 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B66 C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +B66 C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +B66 C21 C[6a](C[6a]C[6a]H)2(NOO){1|C<3>,2|H<1>} +B66 N19 N(C[6a]C[6a]2)(O)2 +B66 O20 O(NC[6a]O) +B66 O19 O(NC[6a]O) +B66 C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +B66 C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +B66 C16 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +B66 O14 O(C[6a]C[6a]2)(CCHH) +B66 C13 C(OC[6a])(CCCO)(H)2 +B66 C11 C(CHHO)(CHNO)(CH3)(OH) +B66 O11 O(CC3)(H) +B66 C12 C(CCCO)(H)3 +B66 C10 C(NC[6a]H)(CCCO)(OH)(H) +B66 O10 O(CCHN)(H) +B66 N9 N(C[6a]C[6a]2)(CCHO)(H) +B66 C6 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|C<4>,1|H<1>} +B66 C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +B66 C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +B66 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +B66 C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +B66 C8 C(C[6a]C[6a]2)(N) +B66 N8 N(CC[6a]) +B66 C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CF3){1|C<3>,1|H<1>,1|N<3>} +B66 C7 C(C[6a]C[6a]2)(F)3 +B66 F2 F(CC[6a]FF) +B66 F3 F(CC[6a]FF) +B66 F1 F(CC[6a]FF) +B66 H17 H(C[6a]C[6a]2) +B66 H18 H(C[6a]C[6a]2) +B66 H20 H(C[6a]C[6a]2) +B66 H19 H(C[6a]C[6a]2) +B66 H13 H(CCHO) +B66 H13A H(CCHO) +B66 HO11 H(OC) +B66 H12 H(CCHH) +B66 H12A H(CCHH) +B66 H12B H(CCHH) +B66 H15 H(CCNO) +B66 H16 H(OC) +B66 HN9 H(NC[6a]C) +B66 H5 H(C[6a]C[6a]2) +B66 H1 H(C[6a]C[6a]2) +B66 H2 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B66 C17 C18 DOUBLE y 1.379 0.0100 1.379 0.0100 -B66 C17 C16 SINGLE y 1.386 0.0109 1.386 0.0109 -B66 C18 C21 SINGLE y 1.393 0.0100 1.393 0.0100 -B66 C21 N19 SINGLE n 1.457 0.0200 1.457 0.0200 -B66 C21 C20 DOUBLE y 1.393 0.0100 1.393 0.0100 -B66 N19 O20 SINGLE n 1.221 0.0162 1.221 0.0162 -B66 N19 O19 DOUBLE n 1.221 0.0162 1.221 0.0162 -B66 C20 C19 SINGLE y 1.379 0.0100 1.379 0.0100 -B66 C19 C16 DOUBLE y 1.386 0.0109 1.386 0.0109 -B66 C16 O14 SINGLE n 1.369 0.0106 1.369 0.0106 -B66 O14 C13 SINGLE n 1.432 0.0101 1.432 0.0101 -B66 C13 C11 SINGLE n 1.523 0.0185 1.523 0.0185 -B66 C11 O11 SINGLE n 1.437 0.0141 1.437 0.0141 -B66 C11 C12 SINGLE n 1.520 0.0101 1.520 0.0101 -B66 C11 C10 SINGLE n 1.516 0.0141 1.516 0.0141 -B66 C10 O10 SINGLE n 1.423 0.0112 1.423 0.0112 -B66 C10 N9 SINGLE n 1.457 0.0148 1.457 0.0148 -B66 N9 C6 SINGLE n 1.375 0.0130 1.375 0.0130 -B66 C6 C5 DOUBLE y 1.391 0.0100 1.391 0.0100 -B66 C6 C1 SINGLE y 1.395 0.0124 1.395 0.0124 -B66 C5 C4 SINGLE y 1.393 0.0100 1.393 0.0100 -B66 C1 C2 DOUBLE y 1.377 0.0100 1.377 0.0100 -B66 C2 C3 SINGLE y 1.392 0.0100 1.392 0.0100 -B66 C3 C8 SINGLE n 1.440 0.0102 1.440 0.0102 -B66 C3 C4 DOUBLE y 1.400 0.0153 1.400 0.0153 -B66 C8 N8 TRIPLE n 1.149 0.0200 1.149 0.0200 -B66 C4 C7 SINGLE n 1.509 0.0138 1.509 0.0138 -B66 C7 F2 SINGLE n 1.329 0.0183 1.329 0.0183 -B66 C7 F3 SINGLE n 1.329 0.0183 1.329 0.0183 -B66 C7 F1 SINGLE n 1.329 0.0183 1.329 0.0183 -B66 C17 H17 SINGLE n 1.082 0.0130 0.942 0.0151 -B66 C18 H18 SINGLE n 1.082 0.0130 0.941 0.0200 -B66 C20 H20 SINGLE n 1.082 0.0130 0.941 0.0200 -B66 C19 H19 SINGLE n 1.082 0.0130 0.942 0.0151 -B66 C13 H13 SINGLE n 1.089 0.0100 0.979 0.0131 -B66 C13 H13A SINGLE n 1.089 0.0100 0.979 0.0131 -B66 O11 HO11 SINGLE n 0.970 0.0120 0.848 0.0200 -B66 C12 H12 SINGLE n 1.089 0.0100 0.972 0.0148 -B66 C12 H12A SINGLE n 1.089 0.0100 0.972 0.0148 -B66 C12 H12B SINGLE n 1.089 0.0100 0.972 0.0148 -B66 C10 H15 SINGLE n 1.089 0.0100 0.980 0.0100 -B66 O10 H16 SINGLE n 0.970 0.0120 0.848 0.0200 -B66 N9 HN9 SINGLE n 1.016 0.0100 0.880 0.0200 -B66 C5 H5 SINGLE n 1.082 0.0130 0.942 0.0139 -B66 C1 H1 SINGLE n 1.082 0.0130 0.941 0.0138 -B66 C2 H2 SINGLE n 1.082 0.0130 0.936 0.0143 +B66 C17 C18 DOUBLE y 1.383 0.0100 1.383 0.0100 +B66 C17 C16 SINGLE y 1.385 0.0121 1.385 0.0121 +B66 C18 C21 SINGLE y 1.379 0.0100 1.379 0.0100 +B66 C21 N19 SINGLE n 1.468 0.0122 1.468 0.0122 +B66 C21 C20 DOUBLE y 1.379 0.0100 1.379 0.0100 +B66 N19 O20 SINGLE n 1.222 0.0124 1.222 0.0124 +B66 N19 O19 DOUBLE n 1.222 0.0124 1.222 0.0124 +B66 C20 C19 SINGLE y 1.383 0.0100 1.383 0.0100 +B66 C19 C16 DOUBLE y 1.385 0.0121 1.385 0.0121 +B66 C16 O14 SINGLE n 1.372 0.0112 1.372 0.0112 +B66 O14 C13 SINGLE n 1.433 0.0141 1.433 0.0141 +B66 C13 C11 SINGLE n 1.528 0.0200 1.528 0.0200 +B66 C11 O11 SINGLE n 1.436 0.0159 1.436 0.0159 +B66 C11 C12 SINGLE n 1.520 0.0156 1.520 0.0156 +B66 C11 C10 SINGLE n 1.515 0.0170 1.515 0.0170 +B66 C10 O10 SINGLE n 1.423 0.0136 1.423 0.0136 +B66 C10 N9 SINGLE n 1.457 0.0155 1.457 0.0155 +B66 N9 C6 SINGLE n 1.390 0.0100 1.390 0.0100 +B66 C6 C5 DOUBLE y 1.393 0.0100 1.393 0.0100 +B66 C6 C1 SINGLE y 1.390 0.0100 1.390 0.0100 +B66 C5 C4 SINGLE y 1.381 0.0100 1.381 0.0100 +B66 C1 C2 DOUBLE y 1.381 0.0100 1.381 0.0100 +B66 C2 C3 SINGLE y 1.396 0.0100 1.396 0.0100 +B66 C3 C8 SINGLE n 1.442 0.0100 1.442 0.0100 +B66 C3 C4 DOUBLE y 1.401 0.0100 1.401 0.0100 +B66 C8 N8 TRIPLE n 1.143 0.0104 1.143 0.0104 +B66 C4 C7 SINGLE n 1.502 0.0100 1.502 0.0100 +B66 C7 F2 SINGLE n 1.323 0.0200 1.323 0.0200 +B66 C7 F3 SINGLE n 1.323 0.0200 1.323 0.0200 +B66 C7 F1 SINGLE n 1.323 0.0200 1.323 0.0200 +B66 C17 H17 SINGLE n 1.085 0.0150 0.942 0.0153 +B66 C18 H18 SINGLE n 1.085 0.0150 0.942 0.0165 +B66 C20 H20 SINGLE n 1.085 0.0150 0.942 0.0165 +B66 C19 H19 SINGLE n 1.085 0.0150 0.942 0.0153 +B66 C13 H13 SINGLE n 1.092 0.0100 0.980 0.0161 +B66 C13 H13A SINGLE n 1.092 0.0100 0.980 0.0161 +B66 O11 HO11 SINGLE n 0.972 0.0180 0.838 0.0200 +B66 C12 H12 SINGLE n 1.092 0.0100 0.975 0.0146 +B66 C12 H12A SINGLE n 1.092 0.0100 0.975 0.0146 +B66 C12 H12B SINGLE n 1.092 0.0100 0.975 0.0146 +B66 C10 H15 SINGLE n 1.092 0.0100 0.990 0.0200 +B66 O10 H16 SINGLE n 0.972 0.0180 0.853 0.0200 +B66 N9 HN9 SINGLE n 1.013 0.0120 0.845 0.0196 +B66 C5 H5 SINGLE n 1.085 0.0150 0.941 0.0133 +B66 C1 H1 SINGLE n 1.085 0.0150 0.942 0.0140 +B66 C2 H2 SINGLE n 1.085 0.0150 0.940 0.0176 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -129,82 +180,83 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B66 C18 C17 C16 119.942 1.50 -B66 C18 C17 H17 119.960 1.50 -B66 C16 C17 H17 120.098 1.50 -B66 C17 C18 C21 119.010 1.50 -B66 C17 C18 H18 120.135 1.50 -B66 C21 C18 H18 120.855 1.50 -B66 C18 C21 N19 118.864 1.50 -B66 C18 C21 C20 122.271 1.50 -B66 N19 C21 C20 118.864 1.50 -B66 C21 N19 O20 118.257 1.50 -B66 C21 N19 O19 118.257 1.50 -B66 O20 N19 O19 123.486 1.50 -B66 C21 C20 C19 119.010 1.50 -B66 C21 C20 H20 120.855 1.50 -B66 C19 C20 H20 120.135 1.50 -B66 C20 C19 C16 119.942 1.50 -B66 C20 C19 H19 119.960 1.50 -B66 C16 C19 H19 120.098 1.50 -B66 C17 C16 C19 119.825 1.50 -B66 C17 C16 O14 120.088 3.00 -B66 C19 C16 O14 120.088 3.00 -B66 C16 O14 C13 117.464 1.77 -B66 O14 C13 C11 107.754 2.90 -B66 O14 C13 H13 110.003 1.50 -B66 O14 C13 H13A 110.003 1.50 -B66 C11 C13 H13 109.155 1.50 -B66 C11 C13 H13A 109.155 1.50 -B66 H13 C13 H13A 108.500 1.50 -B66 C13 C11 O11 109.482 3.00 -B66 C13 C11 C12 111.094 2.85 -B66 C13 C11 C10 111.094 2.85 -B66 O11 C11 C12 107.769 1.96 -B66 O11 C11 C10 109.482 3.00 -B66 C12 C11 C10 108.712 2.39 -B66 C11 O11 HO11 108.877 3.00 -B66 C11 C12 H12 109.483 1.50 -B66 C11 C12 H12A 109.483 1.50 -B66 C11 C12 H12B 109.483 1.50 -B66 H12 C12 H12A 109.441 1.50 -B66 H12 C12 H12B 109.441 1.50 -B66 H12A C12 H12B 109.441 1.50 -B66 C11 C10 O10 109.482 3.00 -B66 C11 C10 N9 111.308 2.28 -B66 C11 C10 H15 107.420 1.50 -B66 O10 C10 N9 113.213 3.00 -B66 O10 C10 H15 108.584 1.50 -B66 N9 C10 H15 109.172 1.50 -B66 C10 O10 H16 108.679 2.86 -B66 C10 N9 C6 121.889 2.30 -B66 C10 N9 HN9 119.240 2.23 -B66 C6 N9 HN9 118.870 2.04 -B66 N9 C6 C5 120.093 1.76 -B66 N9 C6 C1 120.093 1.76 -B66 C5 C6 C1 119.813 1.50 -B66 C6 C5 C4 120.789 1.50 -B66 C6 C5 H5 119.851 1.50 -B66 C4 C5 H5 119.360 1.50 -B66 C6 C1 C2 120.309 1.50 -B66 C6 C1 H1 119.745 1.50 -B66 C2 C1 H1 119.946 1.50 -B66 C1 C2 C3 120.193 1.50 -B66 C1 C2 H2 119.696 1.50 -B66 C3 C2 H2 120.110 1.50 -B66 C2 C3 C8 119.845 1.50 -B66 C2 C3 C4 120.082 1.50 -B66 C8 C3 C4 120.073 1.54 -B66 C3 C8 N8 177.968 1.50 -B66 C5 C4 C3 118.813 1.50 -B66 C5 C4 C7 119.913 1.50 -B66 C3 C4 C7 121.273 1.50 -B66 C4 C7 F2 112.758 1.50 -B66 C4 C7 F3 112.758 1.50 -B66 C4 C7 F1 112.758 1.50 -B66 F2 C7 F3 105.974 1.50 -B66 F2 C7 F1 105.974 1.50 -B66 F3 C7 F1 105.974 1.50 +B66 C18 C17 C16 119.921 1.50 +B66 C18 C17 H17 120.001 1.50 +B66 C16 C17 H17 120.087 1.50 +B66 C17 C18 C21 119.015 1.50 +B66 C17 C18 H18 120.114 1.50 +B66 C21 C18 H18 120.870 1.50 +B66 C18 C21 N19 118.860 1.50 +B66 C18 C21 C20 122.279 1.50 +B66 N19 C21 C20 118.860 1.50 +B66 C21 N19 O20 118.248 1.50 +B66 C21 N19 O19 118.248 1.50 +B66 O20 N19 O19 123.504 1.50 +B66 C21 C20 C19 119.015 1.50 +B66 C21 C20 H20 120.870 1.50 +B66 C19 C20 H20 120.114 1.50 +B66 C20 C19 C16 119.921 1.50 +B66 C20 C19 H19 120.001 1.50 +B66 C16 C19 H19 120.087 1.50 +B66 C17 C16 C19 119.824 1.50 +B66 C17 C16 O14 120.091 3.00 +B66 C19 C16 O14 120.091 3.00 +B66 C16 O14 C13 117.354 3.00 +B66 O14 C13 C11 107.825 3.00 +B66 O14 C13 H13 109.984 1.50 +B66 O14 C13 H13A 109.984 1.50 +B66 C11 C13 H13 108.591 1.50 +B66 C11 C13 H13A 108.591 1.50 +B66 H13 C13 H13A 108.451 2.30 +B66 C13 C11 O11 109.581 3.00 +B66 C13 C11 C12 109.892 3.00 +B66 C13 C11 C10 110.837 3.00 +B66 O11 C11 C12 107.946 3.00 +B66 O11 C11 C10 108.497 3.00 +B66 C12 C11 C10 108.638 3.00 +B66 C11 O11 HO11 109.275 3.00 +B66 C11 C12 H12 109.495 1.50 +B66 C11 C12 H12A 109.495 1.50 +B66 C11 C12 H12B 109.495 1.50 +B66 H12 C12 H12A 109.423 1.92 +B66 H12 C12 H12B 109.423 1.92 +B66 H12A C12 H12B 109.423 1.92 +B66 C11 C10 O10 109.581 3.00 +B66 C11 C10 N9 111.258 3.00 +B66 C11 C10 H15 107.743 1.79 +B66 O10 C10 N9 112.335 3.00 +B66 O10 C10 H15 108.516 1.71 +B66 N9 C10 H15 109.524 1.50 +B66 C10 O10 H16 108.728 3.00 +B66 C10 N9 C6 123.481 1.50 +B66 C10 N9 HN9 119.241 1.50 +B66 C6 N9 HN9 117.278 3.00 +B66 N9 C6 C5 119.994 3.00 +B66 N9 C6 C1 119.921 3.00 +B66 C5 C6 C1 120.085 1.50 +B66 C6 C5 C4 120.452 1.50 +B66 C6 C5 H5 119.615 1.50 +B66 C4 C5 H5 119.933 1.50 +B66 C6 C1 C2 120.584 1.50 +B66 C6 C1 H1 119.597 1.50 +B66 C2 C1 H1 119.820 1.50 +B66 C1 C2 C3 120.578 1.50 +B66 C1 C2 H2 119.483 1.50 +B66 C3 C2 H2 119.939 1.50 +B66 C2 C3 C8 119.153 1.68 +B66 C2 C3 C4 119.628 1.50 +B66 C8 C3 C4 121.219 1.50 +B66 C3 C8 N8 180.000 3.00 +B66 C5 C4 C3 118.674 1.50 +B66 C5 C4 C7 120.153 1.50 +B66 C3 C4 C7 121.172 1.50 +B66 C4 C7 F2 112.688 1.50 +B66 C4 C7 F3 112.688 1.50 +B66 C4 C7 F1 112.688 1.50 +B66 F2 C7 F3 105.767 3.00 +B66 F2 C7 F1 105.767 3.00 +B66 F3 C7 F1 105.767 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -215,30 +267,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B66 const_sp2_sp2_1 C16 C17 C18 C21 0.000 5.0 2 -B66 const_43 O14 C16 C17 C18 180.000 10.0 2 -B66 sp3_sp3_4 O11 C11 C13 O14 180.000 10.0 3 -B66 sp3_sp3_13 C13 C11 O11 HO11 180.000 10.0 3 -B66 sp3_sp3_16 C13 C11 C12 H12 180.000 10.0 3 -B66 sp3_sp3_25 O10 C10 C11 C13 180.000 10.0 3 -B66 sp3_sp3_34 C11 C10 O10 H16 180.000 10.0 3 -B66 sp2_sp3_1 C6 N9 C10 C11 0.000 10.0 6 -B66 sp2_sp2_7 C5 C6 N9 C10 180.000 5.0 2 -B66 const_22 C4 C5 C6 N9 180.000 10.0 2 -B66 const_46 C2 C1 C6 N9 180.000 10.0 2 -B66 const_27 C7 C4 C5 C6 180.000 10.0 2 -B66 const_37 C6 C1 C2 C3 0.000 10.0 2 -B66 const_sp2_sp2_6 C17 C18 C21 N19 180.000 5.0 2 -B66 const_34 C1 C2 C3 C8 180.000 10.0 2 -B66 other_tor_1 N8 C8 C3 C2 90.000 10.0 1 -B66 const_32 C8 C3 C4 C7 0.000 10.0 2 -B66 sp2_sp3_7 C5 C4 C7 F2 150.000 10.0 6 -B66 sp2_sp2_1 C18 C21 N19 O20 180.000 5.0 2 -B66 const_10 C19 C20 C21 N19 180.000 10.0 2 -B66 const_13 C16 C19 C20 C21 0.000 10.0 2 -B66 const_19 O14 C16 C19 C20 180.000 10.0 2 -B66 sp2_sp2_5 C17 C16 O14 C13 180.000 5.0 2 -B66 sp3_sp3_1 C11 C13 O14 C16 180.000 10.0 3 +B66 const_0 C16 C17 C18 C21 0.000 0.0 1 +B66 const_1 O14 C16 C17 C18 180.000 0.0 1 +B66 sp3_sp3_1 O11 C11 C13 O14 180.000 10.0 3 +B66 sp3_sp3_2 C13 C11 O11 HO11 180.000 10.0 3 +B66 sp3_sp3_3 C13 C11 C12 H12 180.000 10.0 3 +B66 sp3_sp3_4 O10 C10 C11 C13 180.000 10.0 3 +B66 sp3_sp3_5 C11 C10 O10 H16 180.000 10.0 3 +B66 sp2_sp3_1 C6 N9 C10 C11 0.000 20.0 6 +B66 sp2_sp2_1 C5 C6 N9 C10 180.000 5.0 2 +B66 const_2 C4 C5 C6 N9 180.000 0.0 1 +B66 const_3 C2 C1 C6 N9 180.000 0.0 1 +B66 const_4 C7 C4 C5 C6 180.000 0.0 1 +B66 const_5 C6 C1 C2 C3 0.000 0.0 1 +B66 const_6 C17 C18 C21 N19 180.000 0.0 1 +B66 const_7 C1 C2 C3 C8 180.000 0.0 1 +B66 const_8 C8 C3 C4 C7 0.000 0.0 1 +B66 sp2_sp3_2 C5 C4 C7 F2 150.000 20.0 6 +B66 sp2_sp2_2 C18 C21 N19 O20 180.000 5.0 2 +B66 const_9 C19 C20 C21 N19 180.000 0.0 1 +B66 const_10 C16 C19 C20 C21 0.000 0.0 1 +B66 const_11 O14 C16 C19 C20 180.000 0.0 1 +B66 sp2_sp2_3 C17 C16 O14 C13 180.000 5.0 2 +B66 sp2_sp3_3 C11 C13 O14 C16 180.000 20.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -247,65 +299,86 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -B66 chir_1 C11 O11 C10 C13 positive -B66 chir_2 C10 O10 N9 C11 negative -B66 chir_3 C7 F2 F3 F1 both +B66 chir_1 C11 O11 C10 C13 positive +B66 chir_2 C10 O10 N9 C11 negative +B66 chir_3 C7 F2 F3 F1 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -B66 plan-1 C16 0.020 -B66 plan-1 C17 0.020 -B66 plan-1 C18 0.020 -B66 plan-1 C19 0.020 -B66 plan-1 C20 0.020 -B66 plan-1 C21 0.020 -B66 plan-1 H17 0.020 -B66 plan-1 H18 0.020 -B66 plan-1 H19 0.020 -B66 plan-1 H20 0.020 -B66 plan-1 N19 0.020 -B66 plan-1 O14 0.020 -B66 plan-2 C1 0.020 -B66 plan-2 C2 0.020 -B66 plan-2 C3 0.020 -B66 plan-2 C4 0.020 -B66 plan-2 C5 0.020 -B66 plan-2 C6 0.020 -B66 plan-2 C7 0.020 -B66 plan-2 C8 0.020 -B66 plan-2 H1 0.020 -B66 plan-2 H2 0.020 -B66 plan-2 H5 0.020 -B66 plan-2 N9 0.020 -B66 plan-3 C21 0.020 -B66 plan-3 N19 0.020 -B66 plan-3 O19 0.020 -B66 plan-3 O20 0.020 -B66 plan-4 C10 0.020 -B66 plan-4 C6 0.020 -B66 plan-4 HN9 0.020 -B66 plan-4 N9 0.020 +B66 plan-1 C16 0.020 +B66 plan-1 C17 0.020 +B66 plan-1 C18 0.020 +B66 plan-1 C19 0.020 +B66 plan-1 C20 0.020 +B66 plan-1 C21 0.020 +B66 plan-1 H17 0.020 +B66 plan-1 H18 0.020 +B66 plan-1 H19 0.020 +B66 plan-1 H20 0.020 +B66 plan-1 N19 0.020 +B66 plan-1 O14 0.020 +B66 plan-2 C1 0.020 +B66 plan-2 C2 0.020 +B66 plan-2 C3 0.020 +B66 plan-2 C4 0.020 +B66 plan-2 C5 0.020 +B66 plan-2 C6 0.020 +B66 plan-2 C7 0.020 +B66 plan-2 C8 0.020 +B66 plan-2 H1 0.020 +B66 plan-2 H2 0.020 +B66 plan-2 H5 0.020 +B66 plan-2 N9 0.020 +B66 plan-3 C21 0.020 +B66 plan-3 N19 0.020 +B66 plan-3 O19 0.020 +B66 plan-3 O20 0.020 +B66 plan-4 C10 0.020 +B66 plan-4 C6 0.020 +B66 plan-4 HN9 0.020 +B66 plan-4 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B66 ring-1 C17 YES +B66 ring-1 C18 YES +B66 ring-1 C21 YES +B66 ring-1 C20 YES +B66 ring-1 C19 YES +B66 ring-1 C16 YES +B66 ring-2 C6 YES +B66 ring-2 C5 YES +B66 ring-2 C1 YES +B66 ring-2 C2 YES +B66 ring-2 C3 YES +B66 ring-2 C4 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -B66 SMILES ACDLabs 10.04 FC(F)(F)c1cc(ccc1C#N)NC(O)C(O)(COc2ccc(cc2)[N+]([O-])=O)C -B66 SMILES_CANONICAL CACTVS 3.341 C[C@](O)(COc1ccc(cc1)[N+]([O-])=O)[C@@H](O)Nc2ccc(C#N)c(c2)C(F)(F)F -B66 SMILES CACTVS 3.341 C[C](O)(COc1ccc(cc1)[N+]([O-])=O)[CH](O)Nc2ccc(C#N)c(c2)C(F)(F)F -B66 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@](COc1ccc(cc1)[N+](=O)[O-])(C(Nc2ccc(c(c2)C(F)(F)F)C#N)O)O -B66 SMILES "OpenEye OEToolkits" 1.5.0 CC(COc1ccc(cc1)[N+](=O)[O-])(C(Nc2ccc(c(c2)C(F)(F)F)C#N)O)O -B66 InChI InChI 1.03 InChI=1S/C18H16F3N3O5/c1-17(26,10-29-14-6-4-13(5-7-14)24(27)28)16(25)23-12-3-2-11(9-22)15(8-12)18(19,20)21/h2-8,16,23,25-26H,10H2,1H3/t16-,17+/m1/s1 -B66 InChIKey InChI 1.03 INVUBEGZQHQAMY-SJORKVTESA-N +B66 SMILES ACDLabs 10.04 "FC(F)(F)c1cc(ccc1C#N)NC(O)C(O)(COc2ccc(cc2)[N+]([O-])=O)C" +B66 SMILES_CANONICAL CACTVS 3.341 "C[C@](O)(COc1ccc(cc1)[N+]([O-])=O)[C@@H](O)Nc2ccc(C#N)c(c2)C(F)(F)F" +B66 SMILES CACTVS 3.341 "C[C](O)(COc1ccc(cc1)[N+]([O-])=O)[CH](O)Nc2ccc(C#N)c(c2)C(F)(F)F" +B66 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@](COc1ccc(cc1)[N+](=O)[O-])(C(Nc2ccc(c(c2)C(F)(F)F)C#N)O)O" +B66 SMILES "OpenEye OEToolkits" 1.5.0 "CC(COc1ccc(cc1)[N+](=O)[O-])(C(Nc2ccc(c(c2)C(F)(F)F)C#N)O)O" +B66 InChI InChI 1.03 "InChI=1S/C18H16F3N3O5/c1-17(26,10-29-14-6-4-13(5-7-14)24(27)28)16(25)23-12-3-2-11(9-22)15(8-12)18(19,20)21/h2-8,16,23,25-26H,10H2,1H3/t16-,17+/m1/s1" +B66 InChIKey InChI 1.03 INVUBEGZQHQAMY-SJORKVTESA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -B66 acedrg 243 "dictionary generator" -B66 acedrg_database 11 "data source" -B66 rdkit 2017.03.2 "Chemoinformatics tool" -B66 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B66 acedrg 326 "dictionary generator" +B66 acedrg_database 12 "data source" +B66 rdkit 2023.03.3 "Chemoinformatics tool" +B66 servalcat 0.4.120 'optimization tool' diff --git a/b/B6T.cif b/b/B6T.cif index a8cb38f31..8e3041087 100644 --- a/b/B6T.cif +++ b/b/B6T.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,101 +7,143 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -B6T B6T 8-oxidanyl-6-phenyl-7-propan-2-yl-imidazo[1,2-b]pyridazine-3-carbonitrile NON-POLYMER 35 21 . -# +B6T B6T "8-oxidanyl-6-phenyl-7-propan-2-yl-imidazo[1,2-b]pyridazine-3-carbonitrile" NON-POLYMER 35 21 . + data_comp_B6T -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B6T N N NRD5 0 89.220 66.414 14.779 -B6T C C CH3 0 91.521 61.881 12.697 -B6T O O OH1 0 91.072 64.179 14.739 -B6T C1 C CH1 0 90.235 61.640 13.489 -B6T C10 C CR6 0 87.370 61.753 12.356 -B6T C11 C CR16 0 86.891 60.672 13.094 -B6T C12 C CR16 0 86.282 59.600 12.454 -B6T C13 C CR16 0 86.142 59.598 11.081 -B6T C14 C CR16 0 86.609 60.666 10.340 -B6T C15 C CR16 0 87.220 61.742 10.970 -B6T C2 C CH3 0 90.556 61.065 14.869 -B6T C3 C CR6 0 89.357 62.883 13.573 -B6T C4 C CR6 0 89.838 64.053 14.189 -B6T C5 C CR56 0 88.997 65.185 14.248 -B6T C6 C CR15 0 88.077 67.090 14.552 -B6T C7 C CR5 0 87.165 66.306 13.898 -B6T C8 C CSP 0 85.850 66.617 13.470 -B6T C9 C CR6 0 88.015 62.895 13.029 -B6T N1 N NSP 0 84.796 66.876 13.092 -B6T N2 N NT 0 87.757 65.094 13.707 -B6T N3 N NRD6 0 87.205 63.983 13.085 -B6T H1 H H 0 91.340 62.487 11.958 -B6T H2 H H 0 91.848 61.034 12.346 -B6T H3 H H 0 92.198 62.271 13.276 -B6T H4 H H 0 91.154 64.416 15.563 -B6T H5 H H 0 89.731 60.942 13.001 -B6T H6 H H 0 86.984 60.665 14.029 -B6T H7 H H 0 85.964 58.872 12.961 -B6T H8 H H 0 85.727 58.868 10.649 -B6T H9 H H 0 86.514 60.665 9.402 -B6T H10 H H 0 87.536 62.464 10.460 -B6T H11 H H 0 89.754 61.071 15.418 -B6T H12 H H 0 91.245 61.601 15.298 -B6T H13 H H 0 90.874 60.151 14.773 -B6T H14 H H 0 87.951 67.986 14.820 +B6T N N1 N N20 0 89.089 66.511 14.726 +B6T C C1 C CH3 0 91.751 62.088 12.840 +B6T O O1 O OH1 0 90.862 64.179 15.159 +B6T C1 C2 C CH1 0 90.407 61.698 13.490 +B6T C10 C3 C CR6 0 87.344 61.733 12.351 +B6T C11 C4 C CR16 0 87.229 60.490 12.968 +B6T C12 C5 C CR16 0 86.507 59.467 12.378 +B6T C13 C6 C CR16 0 85.832 59.684 11.201 +B6T C14 C7 C CR16 0 85.885 60.919 10.605 +B6T C15 C8 C CR16 0 86.597 61.950 11.192 +B6T C2 C9 C CH3 0 90.622 60.943 14.817 +B6T C3 C10 C CR6 0 89.435 62.870 13.629 +B6T C4 C11 C CR6 0 89.768 64.056 14.373 +B6T C5 C12 C CR56 0 88.941 65.230 14.238 +B6T C6 C13 C CR15 0 88.032 67.203 14.287 +B6T C7 C14 C CR5 0 87.229 66.404 13.534 +B6T C8 C15 C CSP 0 86.009 66.731 12.882 +B6T C9 C16 C CR6 0 88.088 62.849 13.021 +B6T N1 N2 N NSP 0 85.028 66.993 12.360 +B6T N2 N3 N NH0 0 87.805 65.168 13.503 +B6T N3 N4 N N20 0 87.408 64.007 12.895 +B6T H1 H1 H H 0 92.260 62.654 13.444 +B6T H2 H2 H H 0 91.582 62.574 12.015 +B6T H3 H3 H H 0 92.264 61.287 12.638 +B6T H4 H4 H H 0 90.892 64.915 15.506 +B6T H5 H5 H H 0 89.988 61.055 12.872 +B6T H6 H6 H H 0 87.691 60.325 13.765 +B6T H7 H7 H H 0 86.473 58.620 12.790 +B6T H8 H8 H H 0 85.334 58.987 10.805 +B6T H9 H9 H H 0 85.422 61.071 9.797 +B6T H10 H10 H H 0 86.640 62.779 10.759 +B6T H11 H11 H H 0 89.759 60.723 15.208 +B6T H12 H12 H H 0 91.120 61.501 15.439 +B6T H13 H13 H H 0 91.116 60.121 14.653 +B6T H14 H14 H H 0 87.873 68.116 14.476 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B6T N N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|C<3>,1|N<2>,1|O<2>} +B6T C C(CC[6]CH)(H)3 +B6T O O(C[6]C[5a,6]C[6])(H) +B6T C1 C(C[6]C[6]2)(CH3)2(H) +B6T C10 C[6a](C[6]C[6]N[6])(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|C<3>,2|H<1>} +B6T C11 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +B6T C12 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +B6T C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +B6T C14 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +B6T C15 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +B6T C2 C(CC[6]CH)(H)3 +B6T C3 C[6](C[6]C[6a]N[6])(C[6]C[5a,6]O)(CCCH){1|N<2>,1|N<3>,2|C<3>} +B6T C4 C[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]C)(OH){1|N<2>,3|C<3>} +B6T C5 C[5a,6](N[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]O){1|C<2>,1|C<3>,1|C<4>,1|H<1>} +B6T C6 C[5a](C[5a]N[5a,6]C)(N[5a]C[5a,6])(H){1|C<3>,1|N<2>} +B6T C7 C[5a](N[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CN){2|C<3>} +B6T C8 C(C[5a]N[5a,6]C[5a])(N) +B6T C9 C[6](C[6a]C[6a]2)(N[6]N[5a,6])(C[6]C[6]C){1|O<2>,2|H<1>,4|C<3>} +B6T N1 N(CC[5a]) +B6T N2 N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]){1|H<1>,1|O<2>,2|C<3>} +B6T N3 N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6]){1|C<2>,1|C<4>,1|N<2>,4|C<3>} +B6T H1 H(CCHH) +B6T H2 H(CCHH) +B6T H3 H(CCHH) +B6T H4 H(OC[6]) +B6T H5 H(CC[6]CC) +B6T H6 H(C[6a]C[6a]2) +B6T H7 H(C[6a]C[6a]2) +B6T H8 H(C[6a]C[6a]2) +B6T H9 H(C[6a]C[6a]2) +B6T H10 H(C[6a]C[6a]2) +B6T H11 H(CCHH) +B6T H12 H(CCHH) +B6T H13 H(CCHH) +B6T H14 H(C[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B6T C14 C15 DOUBLE y 1.385 0.0100 1.385 0.0100 -B6T C13 C14 SINGLE y 1.376 0.0124 1.376 0.0124 -B6T C10 C15 SINGLE y 1.391 0.0100 1.391 0.0100 -B6T C12 C13 DOUBLE y 1.376 0.0114 1.376 0.0114 -B6T C8 N1 TRIPLE n 1.149 0.0200 1.149 0.0200 -B6T C10 C9 SINGLE n 1.471 0.0136 1.471 0.0136 -B6T C10 C11 DOUBLE y 1.391 0.0100 1.391 0.0100 -B6T C11 C12 SINGLE y 1.385 0.0100 1.385 0.0100 -B6T C C1 SINGLE n 1.526 0.0116 1.526 0.0116 -B6T C7 C8 SINGLE n 1.417 0.0100 1.417 0.0100 -B6T C9 N3 DOUBLE y 1.337 0.0179 1.337 0.0179 -B6T N2 N3 SINGLE y 1.389 0.0100 1.389 0.0100 -B6T C3 C9 SINGLE y 1.388 0.0200 1.388 0.0200 -B6T C1 C3 SINGLE n 1.518 0.0100 1.518 0.0100 -B6T C1 C2 SINGLE n 1.526 0.0116 1.526 0.0116 -B6T C7 N2 SINGLE y 1.370 0.0142 1.370 0.0142 -B6T C5 N2 SINGLE y 1.380 0.0200 1.380 0.0200 -B6T C3 C4 DOUBLE y 1.365 0.0200 1.365 0.0200 -B6T C6 C7 DOUBLE y 1.371 0.0200 1.371 0.0200 -B6T C4 C5 SINGLE y 1.410 0.0200 1.410 0.0200 -B6T O C4 SINGLE n 1.355 0.0200 1.355 0.0200 -B6T N C5 DOUBLE y 1.345 0.0200 1.345 0.0200 -B6T N C6 SINGLE y 1.332 0.0200 1.332 0.0200 -B6T C H1 SINGLE n 1.089 0.0100 0.973 0.0141 -B6T C H2 SINGLE n 1.089 0.0100 0.973 0.0141 -B6T C H3 SINGLE n 1.089 0.0100 0.973 0.0141 -B6T O H4 SINGLE n 0.966 0.0059 0.861 0.0200 -B6T C1 H5 SINGLE n 1.089 0.0100 0.993 0.0147 -B6T C11 H6 SINGLE n 1.082 0.0130 0.939 0.0100 -B6T C12 H7 SINGLE n 1.082 0.0130 0.943 0.0180 -B6T C13 H8 SINGLE n 1.082 0.0130 0.944 0.0161 -B6T C14 H9 SINGLE n 1.082 0.0130 0.943 0.0180 -B6T C15 H10 SINGLE n 1.082 0.0130 0.939 0.0100 -B6T C2 H11 SINGLE n 1.089 0.0100 0.973 0.0141 -B6T C2 H12 SINGLE n 1.089 0.0100 0.973 0.0141 -B6T C2 H13 SINGLE n 1.089 0.0100 0.973 0.0141 -B6T C6 H14 SINGLE n 1.082 0.0130 0.943 0.0179 +B6T C14 C15 DOUBLE y 1.384 0.0100 1.384 0.0100 +B6T C13 C14 SINGLE y 1.376 0.0151 1.376 0.0151 +B6T C10 C15 SINGLE y 1.390 0.0100 1.390 0.0100 +B6T C12 C13 DOUBLE y 1.376 0.0130 1.376 0.0130 +B6T C8 N1 TRIPLE n 1.142 0.0100 1.142 0.0100 +B6T C10 C9 SINGLE n 1.478 0.0135 1.478 0.0135 +B6T C10 C11 DOUBLE y 1.390 0.0100 1.390 0.0100 +B6T C11 C12 SINGLE y 1.384 0.0100 1.384 0.0100 +B6T C C1 SINGLE n 1.521 0.0200 1.521 0.0200 +B6T C7 C8 SINGLE n 1.421 0.0100 1.421 0.0100 +B6T C9 N3 DOUBLE n 1.330 0.0200 1.330 0.0200 +B6T N2 N3 SINGLE n 1.370 0.0100 1.370 0.0100 +B6T C3 C9 SINGLE n 1.424 0.0200 1.424 0.0200 +B6T C1 C3 SINGLE n 1.517 0.0100 1.517 0.0100 +B6T C1 C2 SINGLE n 1.521 0.0200 1.521 0.0200 +B6T C7 N2 SINGLE y 1.368 0.0149 1.368 0.0149 +B6T C5 N2 SINGLE y 1.361 0.0154 1.361 0.0154 +B6T C3 C4 DOUBLE n 1.385 0.0200 1.385 0.0200 +B6T C6 C7 DOUBLE y 1.361 0.0187 1.361 0.0187 +B6T C4 C5 SINGLE n 1.428 0.0200 1.428 0.0200 +B6T O C4 SINGLE n 1.334 0.0200 1.334 0.0200 +B6T N C5 DOUBLE y 1.375 0.0189 1.375 0.0189 +B6T N C6 SINGLE y 1.333 0.0200 1.333 0.0200 +B6T C H1 SINGLE n 1.092 0.0100 0.972 0.0148 +B6T C H2 SINGLE n 1.092 0.0100 0.972 0.0148 +B6T C H3 SINGLE n 1.092 0.0100 0.972 0.0148 +B6T O H4 SINGLE n 0.966 0.0059 0.814 0.0119 +B6T C1 H5 SINGLE n 1.092 0.0100 0.988 0.0127 +B6T C11 H6 SINGLE n 1.085 0.0150 0.936 0.0133 +B6T C12 H7 SINGLE n 1.085 0.0150 0.943 0.0175 +B6T C13 H8 SINGLE n 1.085 0.0150 0.944 0.0170 +B6T C14 H9 SINGLE n 1.085 0.0150 0.943 0.0175 +B6T C15 H10 SINGLE n 1.085 0.0150 0.936 0.0133 +B6T C2 H11 SINGLE n 1.092 0.0100 0.972 0.0148 +B6T C2 H12 SINGLE n 1.092 0.0100 0.972 0.0148 +B6T C2 H13 SINGLE n 1.092 0.0100 0.972 0.0148 +B6T C6 H14 SINGLE n 1.085 0.0150 0.946 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -110,67 +151,68 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B6T C5 N C6 103.357 1.50 -B6T C1 C H1 109.488 1.50 -B6T C1 C H2 109.488 1.50 -B6T C1 C H3 109.488 1.50 -B6T H1 C H2 109.356 1.50 -B6T H1 C H3 109.356 1.50 -B6T H2 C H3 109.356 1.50 -B6T C4 O H4 120.000 3.00 -B6T C C1 C3 111.900 1.60 -B6T C C1 C2 110.146 1.50 -B6T C C1 H5 107.585 1.50 -B6T C3 C1 C2 111.900 1.60 -B6T C3 C1 H5 107.346 1.50 -B6T C2 C1 H5 107.585 1.50 -B6T C15 C10 C9 120.551 1.50 -B6T C15 C10 C11 118.898 1.50 -B6T C9 C10 C11 120.551 1.50 -B6T C10 C11 C12 120.320 1.50 -B6T C10 C11 H6 119.854 1.50 -B6T C12 C11 H6 119.826 1.50 -B6T C13 C12 C11 120.281 1.50 -B6T C13 C12 H7 119.946 1.50 -B6T C11 C12 H7 119.773 1.50 -B6T C14 C13 C12 119.901 1.50 -B6T C14 C13 H8 120.049 1.50 -B6T C12 C13 H8 120.049 1.50 -B6T C15 C14 C13 120.281 1.50 -B6T C15 C14 H9 119.773 1.50 -B6T C13 C14 H9 119.946 1.50 -B6T C14 C15 C10 120.320 1.50 -B6T C14 C15 H10 119.826 1.50 -B6T C10 C15 H10 119.854 1.50 -B6T C1 C2 H11 109.488 1.50 -B6T C1 C2 H12 109.488 1.50 -B6T C1 C2 H13 109.488 1.50 -B6T H11 C2 H12 109.356 1.50 -B6T H11 C2 H13 109.356 1.50 -B6T H12 C2 H13 109.356 1.50 -B6T C9 C3 C1 120.340 2.28 -B6T C9 C3 C4 117.920 1.50 -B6T C1 C3 C4 121.740 2.16 -B6T C3 C4 C5 118.920 1.50 -B6T C3 C4 O 121.382 3.00 -B6T C5 C4 O 119.699 3.00 -B6T N2 C5 C4 120.396 1.50 -B6T N2 C5 N 110.846 1.50 -B6T C4 C5 N 128.758 1.50 -B6T C7 C6 N 110.967 1.50 -B6T C7 C6 H14 126.223 2.15 -B6T N C6 H14 122.810 1.67 -B6T C8 C7 N2 122.797 1.50 -B6T C8 C7 C6 128.443 1.90 -B6T N2 C7 C6 108.760 1.70 -B6T N1 C8 C7 178.257 1.50 -B6T C10 C9 N3 116.928 3.00 -B6T C10 C9 C3 121.709 2.15 -B6T N3 C9 C3 121.362 1.50 -B6T N3 N2 C7 124.904 1.50 -B6T N3 N2 C5 128.423 1.50 -B6T C7 N2 C5 107.156 1.50 -B6T C9 N3 N2 115.193 1.50 +B6T C5 N C6 105.503 1.70 +B6T C1 C H1 109.610 1.50 +B6T C1 C H2 109.610 1.50 +B6T C1 C H3 109.610 1.50 +B6T H1 C H2 109.348 1.81 +B6T H1 C H3 109.348 1.81 +B6T H2 C H3 109.348 1.81 +B6T C4 O H4 107.370 3.00 +B6T C C1 C3 112.135 1.80 +B6T C C1 C2 110.182 1.50 +B6T C C1 H5 107.500 1.50 +B6T C3 C1 C2 112.135 1.80 +B6T C3 C1 H5 107.066 1.50 +B6T C2 C1 H5 107.500 1.50 +B6T C15 C10 C9 120.583 2.43 +B6T C15 C10 C11 118.833 1.50 +B6T C9 C10 C11 120.583 2.43 +B6T C10 C11 C12 120.365 1.50 +B6T C10 C11 H6 119.811 1.50 +B6T C12 C11 H6 119.825 1.50 +B6T C13 C12 C11 120.266 1.50 +B6T C13 C12 H7 119.949 1.50 +B6T C11 C12 H7 119.784 1.50 +B6T C14 C13 C12 119.905 1.50 +B6T C14 C13 H8 120.048 1.50 +B6T C12 C13 H8 120.048 1.50 +B6T C15 C14 C13 120.266 1.50 +B6T C15 C14 H9 119.784 1.50 +B6T C13 C14 H9 119.949 1.50 +B6T C14 C15 C10 120.365 1.50 +B6T C14 C15 H10 119.825 1.50 +B6T C10 C15 H10 119.811 1.50 +B6T C1 C2 H11 109.610 1.50 +B6T C1 C2 H12 109.610 1.50 +B6T C1 C2 H13 109.610 1.50 +B6T H11 C2 H12 109.348 1.81 +B6T H11 C2 H13 109.348 1.81 +B6T H12 C2 H13 109.348 1.81 +B6T C9 C3 C1 119.507 3.00 +B6T C9 C3 C4 119.649 2.73 +B6T C1 C3 C4 120.844 3.00 +B6T C3 C4 C5 119.246 2.90 +B6T C3 C4 O 122.897 3.00 +B6T C5 C4 O 117.858 1.50 +B6T N2 C5 C4 119.909 1.50 +B6T N2 C5 N 108.810 3.00 +B6T C4 C5 N 131.281 3.00 +B6T C7 C6 N 109.755 3.00 +B6T C7 C6 H14 125.656 3.00 +B6T N C6 H14 124.588 1.50 +B6T C8 C7 N2 123.825 1.79 +B6T C8 C7 C6 128.033 3.00 +B6T N2 C7 C6 108.142 2.19 +B6T N1 C8 C7 180.000 3.00 +B6T C10 C9 N3 116.121 3.00 +B6T C10 C9 C3 123.171 3.00 +B6T N3 C9 C3 120.707 1.50 +B6T N3 N2 C7 130.323 1.50 +B6T N3 N2 C5 121.887 1.94 +B6T C7 N2 C5 107.790 2.73 +B6T C9 N3 N2 118.602 2.79 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -181,28 +223,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B6T const_25 N2 C5 N C6 0.000 10.0 2 -B6T const_39 C7 C6 N C5 0.000 10.0 2 -B6T sp2_sp2_20 C1 C3 C4 O 0.000 5.0 2 -B6T sp2_sp2_4 C1 C3 C9 C10 0.000 5.0 2 -B6T sp2_sp2_11 O C4 C5 N2 180.000 5.0 2 -B6T const_21 C4 C5 N2 N3 0.000 10.0 2 -B6T const_32 N C6 C7 C8 180.000 10.0 2 -B6T other_tor_1 N1 C8 C7 N2 90.000 10.0 1 -B6T const_30 C8 C7 N2 N3 0.000 10.0 2 -B6T sp2_sp2_6 C10 C9 N3 N2 180.000 5.0 2 -B6T sp2_sp2_8 C7 N2 N3 C9 180.000 5.0 2 -B6T sp3_sp3_2 H1 C C1 C2 -60.000 10.0 3 -B6T sp2_sp2_21 C3 C4 O H4 180.000 5.0 2 -B6T sp3_sp3_10 C C1 C2 H11 180.000 10.0 3 -B6T sp2_sp3_2 C9 C3 C1 C -90.000 10.0 6 -B6T sp2_sp2_14 C15 C10 C9 N3 0.000 5.0 2 -B6T const_35 C15 C10 C11 C12 0.000 10.0 2 -B6T const_sp2_sp2_3 C9 C10 C15 C14 180.000 5.0 2 -B6T const_17 C10 C11 C12 C13 0.000 10.0 2 -B6T const_13 C11 C12 C13 C14 0.000 10.0 2 -B6T const_sp2_sp2_9 C12 C13 C14 C15 0.000 5.0 2 -B6T const_sp2_sp2_5 C13 C14 C15 C10 0.000 5.0 2 +B6T const_0 N2 C5 N C6 0.000 0.0 1 +B6T const_1 C7 C6 N C5 0.000 0.0 1 +B6T sp2_sp2_1 C1 C3 C4 O 0.000 5.0 1 +B6T sp2_sp2_2 C1 C3 C9 C10 0.000 5.0 1 +B6T sp2_sp2_3 O C4 C5 N2 180.000 5.0 1 +B6T const_2 C4 C5 N2 N3 0.000 0.0 1 +B6T const_3 N C6 C7 C8 180.000 0.0 1 +B6T const_4 C8 C7 N2 N3 0.000 0.0 1 +B6T sp2_sp2_4 C10 C9 N3 N2 180.000 5.0 1 +B6T sp2_sp2_5 C7 N2 N3 C9 180.000 5.0 1 +B6T sp3_sp3_1 H1 C C1 C2 -60.000 10.0 3 +B6T sp2_sp2_6 C3 C4 O H4 180.000 5.0 2 +B6T sp3_sp3_2 C C1 C2 H11 180.000 10.0 3 +B6T sp2_sp3_1 C9 C3 C1 C -90.000 20.0 6 +B6T sp2_sp2_7 C15 C10 C9 N3 0.000 5.0 2 +B6T const_5 C15 C10 C11 C12 0.000 0.0 1 +B6T const_6 C9 C10 C15 C14 180.000 0.0 1 +B6T const_7 C10 C11 C12 C13 0.000 0.0 1 +B6T const_8 C11 C12 C13 C14 0.000 0.0 1 +B6T const_9 C12 C13 C14 C15 0.000 0.0 1 +B6T const_10 C13 C14 C15 C10 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -211,56 +253,89 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -B6T chir_1 C1 C3 C C2 both +B6T chir_1 C1 C3 C C2 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -B6T plan-1 C1 0.020 -B6T plan-1 C10 0.020 -B6T plan-1 C3 0.020 -B6T plan-1 C4 0.020 -B6T plan-1 C5 0.020 -B6T plan-1 C6 0.020 -B6T plan-1 C7 0.020 -B6T plan-1 C8 0.020 -B6T plan-1 C9 0.020 -B6T plan-1 H14 0.020 -B6T plan-1 N 0.020 -B6T plan-1 N2 0.020 -B6T plan-1 N3 0.020 -B6T plan-1 O 0.020 -B6T plan-2 C10 0.020 -B6T plan-2 C11 0.020 -B6T plan-2 C12 0.020 -B6T plan-2 C13 0.020 -B6T plan-2 C14 0.020 -B6T plan-2 C15 0.020 -B6T plan-2 C9 0.020 -B6T plan-2 H10 0.020 -B6T plan-2 H6 0.020 -B6T plan-2 H7 0.020 -B6T plan-2 H8 0.020 -B6T plan-2 H9 0.020 +B6T plan-1 C4 0.020 +B6T plan-1 C5 0.020 +B6T plan-1 C6 0.020 +B6T plan-1 C7 0.020 +B6T plan-1 C8 0.020 +B6T plan-1 H14 0.020 +B6T plan-1 N 0.020 +B6T plan-1 N2 0.020 +B6T plan-1 N3 0.020 +B6T plan-2 C10 0.020 +B6T plan-2 C11 0.020 +B6T plan-2 C12 0.020 +B6T plan-2 C13 0.020 +B6T plan-2 C14 0.020 +B6T plan-2 C15 0.020 +B6T plan-2 C9 0.020 +B6T plan-2 H10 0.020 +B6T plan-2 H6 0.020 +B6T plan-2 H7 0.020 +B6T plan-2 H8 0.020 +B6T plan-2 H9 0.020 +B6T plan-3 C1 0.020 +B6T plan-3 C3 0.020 +B6T plan-3 C4 0.020 +B6T plan-3 C9 0.020 +B6T plan-4 C3 0.020 +B6T plan-4 C4 0.020 +B6T plan-4 C5 0.020 +B6T plan-4 O 0.020 +B6T plan-5 C10 0.020 +B6T plan-5 C3 0.020 +B6T plan-5 C9 0.020 +B6T plan-5 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B6T ring-1 N YES +B6T ring-1 C5 YES +B6T ring-1 C6 YES +B6T ring-1 C7 YES +B6T ring-1 N2 YES +B6T ring-2 C3 NO +B6T ring-2 C4 NO +B6T ring-2 C5 NO +B6T ring-2 C9 NO +B6T ring-2 N2 NO +B6T ring-2 N3 NO +B6T ring-3 C10 YES +B6T ring-3 C11 YES +B6T ring-3 C12 YES +B6T ring-3 C13 YES +B6T ring-3 C14 YES +B6T ring-3 C15 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -B6T InChI InChI 1.03 InChI=1S/C16H14N4O/c1-10(2)13-14(11-6-4-3-5-7-11)19-20-12(8-17)9-18-16(20)15(13)21/h3-7,9-10,21H,1-2H3 -B6T InChIKey InChI 1.03 WZFZMEFQZHKQIH-UHFFFAOYSA-N -B6T SMILES_CANONICAL CACTVS 3.385 CC(C)c1c(O)c2ncc(C#N)n2nc1c3ccccc3 -B6T SMILES CACTVS 3.385 CC(C)c1c(O)c2ncc(C#N)n2nc1c3ccccc3 -B6T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC(C)c1c(c2ncc(n2nc1c3ccccc3)C#N)O -B6T SMILES "OpenEye OEToolkits" 2.0.6 CC(C)c1c(c2ncc(n2nc1c3ccccc3)C#N)O +B6T InChI InChI 1.03 "InChI=1S/C16H14N4O/c1-10(2)13-14(11-6-4-3-5-7-11)19-20-12(8-17)9-18-16(20)15(13)21/h3-7,9-10,21H,1-2H3" +B6T InChIKey InChI 1.03 WZFZMEFQZHKQIH-UHFFFAOYSA-N +B6T SMILES_CANONICAL CACTVS 3.385 "CC(C)c1c(O)c2ncc(C#N)n2nc1c3ccccc3" +B6T SMILES CACTVS 3.385 "CC(C)c1c(O)c2ncc(C#N)n2nc1c3ccccc3" +B6T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)c1c(c2ncc(n2nc1c3ccccc3)C#N)O" +B6T SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)c1c(c2ncc(n2nc1c3ccccc3)C#N)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -B6T acedrg 243 "dictionary generator" -B6T acedrg_database 11 "data source" -B6T rdkit 2017.03.2 "Chemoinformatics tool" -B6T refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B6T acedrg 326 "dictionary generator" +B6T acedrg_database 12 "data source" +B6T rdkit 2023.03.3 "Chemoinformatics tool" +B6T servalcat 0.4.120 'optimization tool' diff --git a/b/B6W.cif b/b/B6W.cif index 74e7f82d1..f5706b679 100644 --- a/b/B6W.cif +++ b/b/B6W.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,121 +7,173 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -B6W B6W 2-chloranyl-~{N}-[2-[4-(3-cyano-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidin-5-yl)pyrazol-1-yl]ethyl]ethanamide NON-POLYMER 45 27 . -# +B6W B6W "2-chloranyl-~{N}-[2-[4-(3-cyano-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidin-5-yl)pyrazol-1-yl]ethyl]ethanamide" NON-POLYMER 45 27 . + data_comp_B6W -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B6W C16 C CR15 0 86.646 66.032 14.380 -B6W C15 C CSP 0 84.860 65.610 12.645 -B6W C14 C CR5 0 86.028 65.283 13.383 -B6W C13 C CR56 0 86.796 64.131 13.256 -B6W C10 C C 0 86.046 61.589 7.722 -B6W C12 C CR15 0 86.622 59.740 11.818 -B6W N N NT 0 87.582 59.500 9.932 -B6W C C CR6 0 88.764 63.270 14.298 -B6W O O O 0 89.654 63.435 15.132 -B6W C1 C CR6 0 88.695 62.104 13.478 -B6W C11 C CH2 0 84.593 61.996 7.636 -B6W C2 C CH1 0 89.743 60.997 13.607 -B6W C3 C CH3 0 91.147 61.476 13.237 -B6W C4 C CH3 0 89.747 60.353 14.994 -B6W C5 C CR6 0 87.636 62.012 12.553 -B6W C6 C CR5 0 87.445 60.873 11.649 -B6W C7 C CR15 0 88.045 60.675 10.421 -B6W C8 C CH2 0 87.919 58.860 8.670 -B6W C9 C CH2 0 87.720 59.781 7.486 -B6W N1 N NH1 0 86.368 60.328 7.431 -B6W N2 N NRD5 0 86.696 58.906 10.793 -B6W N3 N NR6 0 86.710 63.024 12.459 -B6W N4 N NSP 0 83.962 65.918 11.996 -B6W N5 N NRD5 0 87.719 65.428 14.860 -B6W N6 N NT 0 87.806 64.258 14.164 -B6W O1 O O 0 86.857 62.457 8.053 -B6W CL CL CL 0 84.021 62.357 6.003 -B6W H1 H H 0 86.346 66.872 14.685 -B6W H2 H H 0 86.077 59.575 12.564 -B6W H4 H H 0 84.461 62.781 8.195 -B6W H5 H H 0 84.053 61.275 8.004 -B6W H6 H H 0 89.512 60.280 12.965 -B6W H7 H H 0 91.098 62.055 12.456 -B6W H8 H H 0 91.708 60.708 13.034 -B6W H9 H H 0 91.534 61.971 13.979 -B6W H10 H H 0 88.833 60.278 15.321 -B6W H11 H H 0 90.266 60.897 15.610 -B6W H12 H H 0 90.141 59.465 14.937 -B6W H13 H H 0 88.659 61.256 10.005 -B6W H14 H H 0 87.361 58.060 8.558 -B6W H15 H H 0 88.856 58.571 8.704 -B6W H16 H H 0 87.891 59.278 6.655 -B6W H17 H H 0 88.377 60.514 7.530 -B6W H18 H H 0 85.730 59.784 7.189 -B6W H3 H H 0 86.048 62.953 11.873 +B6W C16 C1 C CR15 0 -4.944 1.961 1.631 +B6W C15 C2 C CSP 0 -3.129 3.672 1.508 +B6W C14 C3 C CR5 0 -3.690 2.382 1.308 +B6W C13 C4 C CR56 0 -3.032 1.281 0.729 +B6W C10 C5 C C 0 5.210 0.592 0.972 +B6W C12 C6 C CR15 0 1.023 -1.138 -0.459 +B6W N N1 N NH0 0 2.154 0.515 -1.189 +B6W C C7 C CR6 0 -3.583 -0.989 0.225 +B6W O O1 O O 0 -4.438 -1.892 0.313 +B6W C1 C8 C CR6 0 -2.314 -1.198 -0.442 +B6W C11 C9 C CH2 0 5.290 -0.161 2.294 +B6W C2 C10 C CH1 0 -2.008 -2.459 -1.254 +B6W C3 C11 C CH3 0 -1.887 -3.721 -0.376 +B6W C4 C12 C CH3 0 -2.980 -2.684 -2.432 +B6W C5 C13 C CR6 0 -1.328 -0.130 -0.265 +B6W C6 C14 C CR5 0 0.109 -0.091 -0.642 +B6W C7 C15 C CR15 0 0.900 0.968 -1.047 +B6W C8 C16 C CH2 0 3.330 1.246 -1.640 +B6W C9 C17 C CH2 0 3.942 2.102 -0.534 +B6W N1 N2 N NH1 0 4.140 1.348 0.698 +B6W N2 N3 N N20 0 2.246 -0.784 -0.825 +B6W N3 N4 N NH1 0 -1.776 1.119 0.232 +B6W N4 N5 N NSP 0 -2.675 4.709 1.670 +B6W N5 N6 N N20 0 -5.102 0.674 1.289 +B6W N6 N7 N NH0 0 -3.914 0.239 0.733 +B6W O1 O2 O O 0 6.180 0.449 0.203 +B6W CL CL1 CL CL 0 5.994 0.761 3.622 +B6W H1 H1 H H 0 -5.609 2.498 2.037 +B6W H2 H2 H H 0 0.806 -2.008 -0.169 +B6W H4 H4 H H 0 4.391 -0.434 2.543 +B6W H5 H5 H H 0 5.818 -0.965 2.155 +B6W H6 H6 H H 0 -1.123 -2.323 -1.664 +B6W H7 H7 H H 0 -1.527 -4.456 -0.902 +B6W H8 H8 H H 0 -2.761 -3.970 -0.031 +B6W H9 H9 H H 0 -1.290 -3.541 0.370 +B6W H10 H10 H H 0 -3.046 -1.869 -2.958 +B6W H11 H11 H H 0 -3.861 -2.919 -2.096 +B6W H12 H12 H H 0 -2.649 -3.402 -3.000 +B6W H13 H13 H H 0 0.599 1.836 -1.258 +B6W H14 H14 H H 0 4.001 0.607 -1.962 +B6W H15 H15 H H 0 3.075 1.823 -2.390 +B6W H16 H16 H H 0 4.795 2.461 -0.841 +B6W H17 H17 H H 0 3.355 2.859 -0.356 +B6W H18 H18 H H 0 3.508 1.397 1.304 +B6W H3 H3 H H 0 -1.222 1.803 0.229 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B6W C16 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(H){1|C<3>,1|N<3>} +B6W C15 C(C[5a]C[5a,6]C[5a])(N) +B6W C14 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)(CN){1|H<1>,2|C<3>} +B6W C13 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]H){1|H<1>,1|O<1>,2|C<3>} +B6W C10 C(CClHH)(NCH)(O) +B6W C12 C[5a](C[5a]C[5a]C[6])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>} +B6W N N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH){1|C<3>,1|H<1>} +B6W C C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]C)(O){1|N<3>,3|C<3>} +B6W O O(C[6]N[5a,6]C[6]) +B6W C1 C[6](C[6]C[5a]N[6])(C[6]N[5a,6]O)(CCCH){1|H<1>,1|N<2>,3|C<3>} +B6W C11 C(CNO)(Cl)(H)2 +B6W C2 C(C[6]C[6]2)(CH3)2(H) +B6W C3 C(CC[6]CH)(H)3 +B6W C4 C(CC[6]CH)(H)3 +B6W C5 C[6](N[6]C[5a,6]H)(C[5a]C[5a]2)(C[6]C[6]C){1|C<3>,1|N<2>,1|O<1>,2|H<1>,2|N<3>} +B6W C6 C[5a](C[6]C[6]N[6])(C[5a]N[5a]H)2{1|H<1>,2|C<3>,2|C<4>} +B6W C7 C[5a](C[5a]C[5a]C[6])(N[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|N<3>} +B6W C8 C(N[5a]C[5a]N[5a])(CHHN)(H)2 +B6W C9 C(CN[5a]HH)(NCH)(H)2 +B6W N1 N(CCHH)(CCO)(H) +B6W N2 N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>} +B6W N3 N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5a]C[6])(H){1|C<2>,1|C<4>,1|N<2>,4|C<3>} +B6W N4 N(CC[5a]) +B6W N5 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|C<3>,1|N<3>,1|O<1>} +B6W N6 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]O){1|C<2>,1|C<3>,1|C<4>,2|H<1>} +B6W O1 O(CCN) +B6W CL Cl(CCHH) +B6W H1 H(C[5a]C[5a]N[5a]) +B6W H2 H(C[5a]C[5a]N[5a]) +B6W H4 H(CClCH) +B6W H5 H(CClCH) +B6W H6 H(CC[6]CC) +B6W H7 H(CCHH) +B6W H8 H(CCHH) +B6W H9 H(CCHH) +B6W H10 H(CCHH) +B6W H11 H(CCHH) +B6W H12 H(CCHH) +B6W H13 H(C[5a]C[5a]N[5a]) +B6W H14 H(CN[5a]CH) +B6W H15 H(CN[5a]CH) +B6W H16 H(CCHN) +B6W H17 H(CCHN) +B6W H18 H(NCC) +B6W H3 H(N[6]C[5a,6]C[6]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B6W C11 CL SINGLE n 1.767 0.0200 1.767 0.0200 -B6W C9 N1 SINGLE n 1.456 0.0100 1.456 0.0100 -B6W C10 N1 SINGLE n 1.329 0.0100 1.329 0.0100 -B6W C10 C11 SINGLE n 1.507 0.0200 1.507 0.0200 -B6W C8 C9 SINGLE n 1.510 0.0200 1.510 0.0200 -B6W C10 O1 DOUBLE n 1.232 0.0100 1.232 0.0100 -B6W N C8 SINGLE n 1.454 0.0100 1.454 0.0100 -B6W N N2 SINGLE y 1.371 0.0100 1.371 0.0100 -B6W N C7 SINGLE y 1.357 0.0100 1.357 0.0100 -B6W C12 N2 DOUBLE y 1.322 0.0100 1.322 0.0100 -B6W C6 C7 DOUBLE y 1.383 0.0180 1.383 0.0180 -B6W C12 C6 SINGLE y 1.406 0.0135 1.406 0.0135 -B6W C5 C6 SINGLE n 1.464 0.0105 1.464 0.0105 -B6W C15 N4 TRIPLE n 1.149 0.0200 1.149 0.0200 -B6W C5 N3 SINGLE y 1.356 0.0161 1.356 0.0161 -B6W C13 N3 SINGLE y 1.361 0.0200 1.361 0.0200 -B6W C15 C14 SINGLE n 1.420 0.0100 1.420 0.0100 -B6W C2 C3 SINGLE n 1.526 0.0116 1.526 0.0116 -B6W C1 C5 DOUBLE y 1.390 0.0122 1.390 0.0122 -B6W C14 C13 DOUBLE y 1.403 0.0200 1.403 0.0200 -B6W C13 N6 SINGLE y 1.396 0.0200 1.396 0.0200 -B6W C16 C14 SINGLE y 1.371 0.0200 1.371 0.0200 -B6W C1 C2 SINGLE n 1.522 0.0100 1.522 0.0100 -B6W C C1 SINGLE y 1.391 0.0200 1.391 0.0200 -B6W C2 C4 SINGLE n 1.526 0.0116 1.526 0.0116 -B6W C N6 SINGLE y 1.379 0.0122 1.379 0.0122 -B6W N5 N6 SINGLE y 1.366 0.0181 1.366 0.0181 -B6W C O DOUBLE n 1.228 0.0150 1.228 0.0150 -B6W C16 N5 DOUBLE y 1.315 0.0104 1.315 0.0104 -B6W C16 H1 SINGLE n 1.082 0.0130 0.943 0.0179 -B6W C12 H2 SINGLE n 1.082 0.0130 0.939 0.0167 -B6W C11 H4 SINGLE n 1.089 0.0100 0.973 0.0130 -B6W C11 H5 SINGLE n 1.089 0.0100 0.973 0.0130 -B6W C2 H6 SINGLE n 1.089 0.0100 0.993 0.0147 -B6W C3 H7 SINGLE n 1.089 0.0100 0.973 0.0141 -B6W C3 H8 SINGLE n 1.089 0.0100 0.973 0.0141 -B6W C3 H9 SINGLE n 1.089 0.0100 0.973 0.0141 -B6W C4 H10 SINGLE n 1.089 0.0100 0.973 0.0141 -B6W C4 H11 SINGLE n 1.089 0.0100 0.973 0.0141 -B6W C4 H12 SINGLE n 1.089 0.0100 0.973 0.0141 -B6W C7 H13 SINGLE n 1.082 0.0130 0.942 0.0200 -B6W C8 H14 SINGLE n 1.089 0.0100 0.981 0.0200 -B6W C8 H15 SINGLE n 1.089 0.0100 0.981 0.0200 -B6W C9 H16 SINGLE n 1.089 0.0100 0.986 0.0200 -B6W C9 H17 SINGLE n 1.089 0.0100 0.986 0.0200 -B6W N1 H18 SINGLE n 1.016 0.0100 0.872 0.0200 -B6W N3 H3 SINGLE n 1.016 0.0100 0.886 0.0200 +B6W C11 CL SINGLE n 1.763 0.0132 1.763 0.0132 +B6W C9 N1 SINGLE n 1.454 0.0100 1.454 0.0100 +B6W C10 N1 SINGLE n 1.332 0.0100 1.332 0.0100 +B6W C10 C11 SINGLE n 1.514 0.0200 1.514 0.0200 +B6W C8 C9 SINGLE n 1.519 0.0184 1.519 0.0184 +B6W C10 O1 DOUBLE n 1.238 0.0200 1.238 0.0200 +B6W N C8 SINGLE n 1.455 0.0100 1.455 0.0100 +B6W N N2 SINGLE y 1.353 0.0100 1.353 0.0100 +B6W N C7 SINGLE y 1.341 0.0100 1.341 0.0100 +B6W C12 N2 DOUBLE y 1.324 0.0100 1.324 0.0100 +B6W C6 C7 DOUBLE y 1.379 0.0128 1.379 0.0128 +B6W C12 C6 SINGLE y 1.393 0.0199 1.393 0.0199 +B6W C5 C6 SINGLE n 1.474 0.0101 1.474 0.0101 +B6W C15 N4 TRIPLE n 1.143 0.0100 1.143 0.0100 +B6W C5 N3 SINGLE n 1.386 0.0200 1.386 0.0200 +B6W C13 N3 SINGLE n 1.362 0.0144 1.362 0.0144 +B6W C15 C14 SINGLE n 1.421 0.0100 1.421 0.0100 +B6W C2 C3 SINGLE n 1.521 0.0200 1.521 0.0200 +B6W C1 C5 DOUBLE n 1.405 0.0200 1.405 0.0200 +B6W C14 C13 DOUBLE y 1.413 0.0200 1.413 0.0200 +B6W C13 N6 SINGLE y 1.377 0.0177 1.377 0.0177 +B6W C16 C14 SINGLE y 1.361 0.0187 1.361 0.0187 +B6W C1 C2 SINGLE n 1.517 0.0100 1.517 0.0100 +B6W C C1 SINGLE n 1.391 0.0200 1.391 0.0200 +B6W C2 C4 SINGLE n 1.521 0.0200 1.521 0.0200 +B6W C N6 SINGLE n 1.361 0.0200 1.361 0.0200 +B6W N5 N6 SINGLE y 1.380 0.0124 1.380 0.0124 +B6W C O DOUBLE n 1.237 0.0200 1.237 0.0200 +B6W C16 N5 DOUBLE y 1.336 0.0200 1.336 0.0200 +B6W C16 H1 SINGLE n 1.085 0.0150 0.946 0.0200 +B6W C12 H2 SINGLE n 1.085 0.0150 0.943 0.0200 +B6W C11 H4 SINGLE n 1.092 0.0100 0.972 0.0112 +B6W C11 H5 SINGLE n 1.092 0.0100 0.972 0.0112 +B6W C2 H6 SINGLE n 1.092 0.0100 0.988 0.0127 +B6W C3 H7 SINGLE n 1.092 0.0100 0.972 0.0148 +B6W C3 H8 SINGLE n 1.092 0.0100 0.972 0.0148 +B6W C3 H9 SINGLE n 1.092 0.0100 0.972 0.0148 +B6W C4 H10 SINGLE n 1.092 0.0100 0.972 0.0148 +B6W C4 H11 SINGLE n 1.092 0.0100 0.972 0.0148 +B6W C4 H12 SINGLE n 1.092 0.0100 0.972 0.0148 +B6W C7 H13 SINGLE n 1.085 0.0150 0.943 0.0131 +B6W C8 H14 SINGLE n 1.092 0.0100 0.980 0.0200 +B6W C8 H15 SINGLE n 1.092 0.0100 0.980 0.0200 +B6W C9 H16 SINGLE n 1.092 0.0100 0.975 0.0116 +B6W C9 H17 SINGLE n 1.092 0.0100 0.975 0.0116 +B6W N1 H18 SINGLE n 1.013 0.0120 0.874 0.0200 +B6W N3 H3 SINGLE n 1.013 0.0120 0.883 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -130,87 +181,88 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B6W C14 C16 N5 110.501 1.50 -B6W C14 C16 H1 125.756 2.15 -B6W N5 C16 H1 123.743 1.55 -B6W N4 C15 C14 178.257 1.50 -B6W C15 C14 C13 126.382 2.25 -B6W C15 C14 C16 127.628 1.90 -B6W C13 C14 C16 105.990 1.50 -B6W N3 C13 C14 131.422 1.93 -B6W N3 C13 N6 120.245 2.04 -B6W C14 C13 N6 108.350 1.50 -B6W N1 C10 C11 118.471 2.25 -B6W N1 C10 O1 123.468 1.50 -B6W C11 C10 O1 118.061 2.32 -B6W N2 C12 C6 111.175 1.50 -B6W N2 C12 H2 122.927 2.33 -B6W C6 C12 H2 125.898 3.00 -B6W C8 N N2 118.244 2.18 -B6W C8 N C7 124.795 3.00 -B6W N2 N C7 111.649 1.50 -B6W C1 C N6 119.723 3.00 -B6W C1 C O 120.555 1.87 -B6W N6 C O 119.723 3.00 -B6W C5 C1 C2 120.796 1.50 -B6W C5 C1 C 118.315 1.71 -B6W C2 C1 C 120.890 2.33 -B6W CL C11 C10 115.009 2.22 -B6W CL C11 H4 108.911 1.50 -B6W CL C11 H5 108.911 1.50 -B6W C10 C11 H4 108.276 1.50 -B6W C10 C11 H5 108.276 1.50 -B6W H4 C11 H5 107.950 1.50 -B6W C3 C2 C1 111.900 1.60 -B6W C3 C2 C4 110.146 1.50 -B6W C3 C2 H6 107.585 1.50 -B6W C1 C2 C4 111.900 1.60 -B6W C1 C2 H6 107.346 1.50 -B6W C4 C2 H6 107.585 1.50 -B6W C2 C3 H7 109.488 1.50 -B6W C2 C3 H8 109.488 1.50 -B6W C2 C3 H9 109.488 1.50 -B6W H7 C3 H8 109.356 1.50 -B6W H7 C3 H9 109.356 1.50 -B6W H8 C3 H9 109.356 1.50 -B6W C2 C4 H10 109.488 1.50 -B6W C2 C4 H11 109.488 1.50 -B6W C2 C4 H12 109.488 1.50 -B6W H10 C4 H11 109.356 1.50 -B6W H10 C4 H12 109.356 1.50 -B6W H11 C4 H12 109.356 1.50 -B6W C6 C5 N3 118.871 1.83 -B6W C6 C5 C1 121.787 2.33 -B6W N3 C5 C1 119.343 1.50 -B6W C7 C6 C12 103.506 1.50 -B6W C7 C6 C5 127.384 2.57 -B6W C12 C6 C5 129.110 2.68 -B6W N C7 C6 107.699 2.05 -B6W N C7 H13 126.545 1.50 -B6W C6 C7 H13 125.756 1.50 -B6W C9 C8 N 111.989 1.71 -B6W C9 C8 H14 109.892 3.00 -B6W C9 C8 H15 109.892 3.00 -B6W N C8 H14 108.815 1.50 -B6W N C8 H15 108.815 1.50 -B6W H14 C8 H15 108.058 1.50 -B6W N1 C9 C8 112.253 1.69 -B6W N1 C9 H16 109.102 1.50 -B6W N1 C9 H17 109.102 1.50 -B6W C8 C9 H16 109.394 1.50 -B6W C8 C9 H17 109.394 1.50 -B6W H16 C9 H17 107.873 1.50 -B6W C9 N1 C10 122.966 1.80 -B6W C9 N1 H18 118.229 1.83 -B6W C10 N1 H18 118.804 1.50 -B6W N N2 C12 103.919 1.50 -B6W C5 N3 C13 119.400 2.03 -B6W C5 N3 H3 119.229 2.36 -B6W C13 N3 H3 121.372 3.00 -B6W N6 N5 C16 104.585 1.50 -B6W C13 N6 C 109.471 3.00 -B6W C13 N6 N5 111.210 1.50 -B6W C N6 N5 109.471 3.00 +B6W C14 C16 N5 109.356 3.00 +B6W C14 C16 H1 125.644 3.00 +B6W N5 C16 H1 125.000 1.50 +B6W N4 C15 C14 180.000 3.00 +B6W C15 C14 C13 125.612 3.00 +B6W C15 C14 C16 127.132 3.00 +B6W C13 C14 C16 107.256 3.00 +B6W N3 C13 C14 132.229 3.00 +B6W N3 C13 N6 120.375 1.52 +B6W C14 C13 N6 107.396 1.50 +B6W N1 C10 C11 118.227 3.00 +B6W N1 C10 O1 123.224 1.50 +B6W C11 C10 O1 118.549 3.00 +B6W N2 C12 C6 109.332 3.00 +B6W N2 C12 H2 124.663 3.00 +B6W C6 C12 H2 126.005 3.00 +B6W C8 N N2 120.655 1.50 +B6W C8 N C7 128.620 3.00 +B6W N2 N C7 110.725 1.50 +B6W C1 C N6 120.098 3.00 +B6W C1 C O 119.611 3.00 +B6W N6 C O 120.291 1.60 +B6W C5 C1 C2 120.839 1.74 +B6W C5 C1 C 119.283 3.00 +B6W C2 C1 C 119.878 3.00 +B6W CL C11 C10 115.009 3.00 +B6W CL C11 H4 108.990 1.50 +B6W CL C11 H5 108.990 1.50 +B6W C10 C11 H4 108.276 1.50 +B6W C10 C11 H5 108.276 1.50 +B6W H4 C11 H5 107.984 1.50 +B6W C3 C2 C1 112.135 1.80 +B6W C3 C2 C4 110.182 1.50 +B6W C3 C2 H6 107.500 1.50 +B6W C1 C2 C4 112.135 1.80 +B6W C1 C2 H6 107.066 1.50 +B6W C4 C2 H6 107.500 1.50 +B6W C2 C3 H7 109.610 1.50 +B6W C2 C3 H8 109.610 1.50 +B6W C2 C3 H9 109.610 1.50 +B6W H7 C3 H8 109.348 1.81 +B6W H7 C3 H9 109.348 1.81 +B6W H8 C3 H9 109.348 1.81 +B6W C2 C4 H10 109.610 1.50 +B6W C2 C4 H11 109.610 1.50 +B6W C2 C4 H12 109.610 1.50 +B6W H10 C4 H11 109.348 1.81 +B6W H10 C4 H12 109.348 1.81 +B6W H11 C4 H12 109.348 1.81 +B6W C6 C5 N3 117.554 3.00 +B6W C6 C5 C1 122.876 3.00 +B6W N3 C5 C1 119.571 1.71 +B6W C7 C6 C12 107.755 3.00 +B6W C7 C6 C5 129.479 3.00 +B6W C12 C6 C5 122.766 2.28 +B6W N C7 C6 107.415 1.50 +B6W N C7 H13 126.570 3.00 +B6W C6 C7 H13 126.015 1.50 +B6W C9 C8 N 111.976 1.50 +B6W C9 C8 H14 109.229 1.50 +B6W C9 C8 H15 109.229 1.50 +B6W N C8 H14 108.858 2.24 +B6W N C8 H15 108.858 2.24 +B6W H14 C8 H15 108.116 1.50 +B6W N1 C9 C8 111.445 1.64 +B6W N1 C9 H16 109.543 1.84 +B6W N1 C9 H17 109.543 1.84 +B6W C8 C9 H16 109.257 1.50 +B6W C8 C9 H17 109.257 1.50 +B6W H16 C9 H17 107.576 1.50 +B6W C9 N1 C10 122.630 3.00 +B6W C9 N1 H18 118.841 1.50 +B6W C10 N1 H18 118.529 1.56 +B6W N N2 C12 104.773 1.50 +B6W C5 N3 C13 119.666 2.68 +B6W C5 N3 H3 119.186 3.00 +B6W C13 N3 H3 121.148 1.50 +B6W N6 N5 C16 106.121 3.00 +B6W C13 N6 C 121.007 3.00 +B6W C13 N6 N5 109.871 2.47 +B6W C N6 N5 129.122 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -221,31 +273,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B6W const_15 C15 C14 C16 N5 180.000 10.0 2 -B6W const_31 C14 C16 N5 N6 0.000 10.0 2 -B6W sp3_sp3_13 C4 C2 C3 H7 60.000 10.0 3 -B6W sp3_sp3_19 C3 C2 C4 H10 180.000 10.0 3 -B6W sp2_sp2_25 N3 C5 C6 C7 180.000 5.0 2 -B6W sp2_sp2_7 C6 C5 N3 C13 180.000 5.0 2 -B6W const_sp2_sp2_9 C12 C6 C7 N 0.000 5.0 2 -B6W sp3_sp3_1 N C8 C9 N1 180.000 10.0 3 -B6W sp2_sp3_2 C10 N1 C9 C8 120.000 10.0 6 -B6W other_tor_1 N4 C15 C14 C13 90.000 10.0 1 -B6W const_25 C16 N5 N6 C13 0.000 10.0 2 -B6W const_20 N3 C13 C14 C15 0.000 10.0 2 -B6W sp2_sp2_3 C14 C13 N3 C5 180.000 5.0 2 -B6W const_21 N3 C13 N6 C 0.000 10.0 2 -B6W sp2_sp3_8 N1 C10 C11 CL 120.000 10.0 6 -B6W sp2_sp2_21 C11 C10 N1 C9 180.000 5.0 2 -B6W const_27 N2 C12 C6 C7 0.000 10.0 2 -B6W const_sp2_sp2_1 C6 C12 N2 N 0.000 5.0 2 -B6W const_sp2_sp2_6 C6 C7 N C8 180.000 5.0 2 -B6W sp2_sp3_14 N2 N C8 C9 -90.000 10.0 6 -B6W const_sp2_sp2_4 C8 N N2 C12 180.000 5.0 2 -B6W sp2_sp2_19 O C N6 C13 180.000 5.0 2 -B6W sp2_sp2_16 O C C1 C2 0.000 5.0 2 -B6W sp2_sp3_20 C5 C1 C2 C3 -90.000 10.0 6 -B6W sp2_sp2_12 C2 C1 C5 C6 0.000 5.0 2 +B6W const_0 C15 C14 C16 N5 180.000 0.0 1 +B6W const_1 C14 C16 N5 N6 0.000 0.0 1 +B6W sp3_sp3_1 C4 C2 C3 H7 60.000 10.0 3 +B6W sp3_sp3_2 C3 C2 C4 H10 180.000 10.0 3 +B6W sp2_sp2_1 N3 C5 C6 C7 180.000 5.0 2 +B6W sp2_sp2_2 C6 C5 N3 C13 180.000 5.0 1 +B6W const_2 C12 C6 C7 N 0.000 0.0 1 +B6W sp3_sp3_3 N C8 C9 N1 180.000 10.0 3 +B6W sp2_sp3_1 C10 N1 C9 C8 120.000 20.0 6 +B6W const_3 C16 N5 N6 C13 0.000 0.0 1 +B6W const_4 N3 C13 C14 C15 0.000 0.0 1 +B6W sp2_sp2_3 C14 C13 N3 C5 180.000 5.0 1 +B6W const_5 N3 C13 N6 C 0.000 0.0 1 +B6W sp2_sp3_2 N1 C10 C11 CL 120.000 20.0 6 +B6W sp2_sp2_4 C11 C10 N1 C9 180.000 5.0 2 +B6W const_6 N2 C12 C6 C7 0.000 0.0 1 +B6W const_7 C6 C12 N2 N 0.000 0.0 1 +B6W const_8 C6 C7 N C8 180.000 0.0 1 +B6W sp2_sp3_3 N2 N C8 C9 -90.000 20.0 6 +B6W const_9 C8 N N2 C12 180.000 0.0 1 +B6W sp2_sp2_5 O C N6 C13 180.000 5.0 1 +B6W sp2_sp2_6 O C C1 C2 0.000 5.0 1 +B6W sp2_sp3_4 C5 C1 C2 C3 -90.000 20.0 6 +B6W sp2_sp2_7 C2 C1 C5 C6 0.000 5.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -254,62 +306,97 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -B6W chir_1 C2 C1 C3 C4 both +B6W chir_1 C2 C1 C3 C4 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -B6W plan-1 C 0.020 -B6W plan-1 C1 0.020 -B6W plan-1 C13 0.020 -B6W plan-1 C14 0.020 -B6W plan-1 C15 0.020 -B6W plan-1 C16 0.020 -B6W plan-1 C2 0.020 -B6W plan-1 C5 0.020 -B6W plan-1 C6 0.020 -B6W plan-1 H1 0.020 -B6W plan-1 H3 0.020 -B6W plan-1 N3 0.020 -B6W plan-1 N5 0.020 -B6W plan-1 N6 0.020 -B6W plan-1 O 0.020 -B6W plan-2 C12 0.020 -B6W plan-2 C5 0.020 -B6W plan-2 C6 0.020 -B6W plan-2 C7 0.020 -B6W plan-2 C8 0.020 -B6W plan-2 H13 0.020 -B6W plan-2 H2 0.020 -B6W plan-2 N 0.020 -B6W plan-2 N2 0.020 -B6W plan-3 C10 0.020 -B6W plan-3 C11 0.020 -B6W plan-3 N1 0.020 -B6W plan-3 O1 0.020 -B6W plan-4 C10 0.020 -B6W plan-4 C9 0.020 -B6W plan-4 H18 0.020 -B6W plan-4 N1 0.020 +B6W plan-1 C 0.020 +B6W plan-1 C13 0.020 +B6W plan-1 C14 0.020 +B6W plan-1 C15 0.020 +B6W plan-1 C16 0.020 +B6W plan-1 H1 0.020 +B6W plan-1 N3 0.020 +B6W plan-1 N5 0.020 +B6W plan-1 N6 0.020 +B6W plan-2 C12 0.020 +B6W plan-2 C5 0.020 +B6W plan-2 C6 0.020 +B6W plan-2 C7 0.020 +B6W plan-2 C8 0.020 +B6W plan-2 H13 0.020 +B6W plan-2 H2 0.020 +B6W plan-2 N 0.020 +B6W plan-2 N2 0.020 +B6W plan-3 C10 0.020 +B6W plan-3 C11 0.020 +B6W plan-3 N1 0.020 +B6W plan-3 O1 0.020 +B6W plan-4 C 0.020 +B6W plan-4 C1 0.020 +B6W plan-4 N6 0.020 +B6W plan-4 O 0.020 +B6W plan-5 C 0.020 +B6W plan-5 C1 0.020 +B6W plan-5 C2 0.020 +B6W plan-5 C5 0.020 +B6W plan-6 C1 0.020 +B6W plan-6 C5 0.020 +B6W plan-6 C6 0.020 +B6W plan-6 N3 0.020 +B6W plan-7 C10 0.020 +B6W plan-7 C9 0.020 +B6W plan-7 H18 0.020 +B6W plan-7 N1 0.020 +B6W plan-8 C13 0.020 +B6W plan-8 C5 0.020 +B6W plan-8 H3 0.020 +B6W plan-8 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B6W ring-1 C16 YES +B6W ring-1 C14 YES +B6W ring-1 C13 YES +B6W ring-1 N5 YES +B6W ring-1 N6 YES +B6W ring-2 C13 NO +B6W ring-2 C NO +B6W ring-2 C1 NO +B6W ring-2 C5 NO +B6W ring-2 N3 NO +B6W ring-2 N6 NO +B6W ring-3 C12 YES +B6W ring-3 N YES +B6W ring-3 C6 YES +B6W ring-3 C7 YES +B6W ring-3 N2 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -B6W InChI InChI 1.03 InChI=1S/C17H18ClN7O2/c1-10(2)14-15(23-16-11(6-19)7-22-25(16)17(14)27)12-8-21-24(9-12)4-3-20-13(26)5-18/h7-10,23H,3-5H2,1-2H3,(H,20,26) -B6W InChIKey InChI 1.03 TUVMHEGGYLIJHD-UHFFFAOYSA-N -B6W SMILES_CANONICAL CACTVS 3.385 CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(CCNC(=O)CCl)c3 -B6W SMILES CACTVS 3.385 CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(CCNC(=O)CCl)c3 -B6W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn(c3)CCNC(=O)CCl -B6W SMILES "OpenEye OEToolkits" 2.0.6 CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn(c3)CCNC(=O)CCl +B6W InChI InChI 1.03 "InChI=1S/C17H18ClN7O2/c1-10(2)14-15(23-16-11(6-19)7-22-25(16)17(14)27)12-8-21-24(9-12)4-3-20-13(26)5-18/h7-10,23H,3-5H2,1-2H3,(H,20,26)" +B6W InChIKey InChI 1.03 TUVMHEGGYLIJHD-UHFFFAOYSA-N +B6W SMILES_CANONICAL CACTVS 3.385 "CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(CCNC(=O)CCl)c3" +B6W SMILES CACTVS 3.385 "CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(CCNC(=O)CCl)c3" +B6W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn(c3)CCNC(=O)CCl" +B6W SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn(c3)CCNC(=O)CCl" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -B6W acedrg 243 "dictionary generator" -B6W acedrg_database 11 "data source" -B6W rdkit 2017.03.2 "Chemoinformatics tool" -B6W refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B6W acedrg 326 "dictionary generator" +B6W acedrg_database 12 "data source" +B6W rdkit 2023.03.3 "Chemoinformatics tool" +B6W servalcat 0.4.120 'optimization tool' diff --git a/b/B7H.cif b/b/B7H.cif index d864eabbb..e8c1fd5b3 100644 --- a/b/B7H.cif +++ b/b/B7H.cif @@ -7,99 +7,139 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -B7H B7H 5-(7-fluoranyl-3,3-dimethyl-2-oxidanylidene-1H-indol-5-yl)-4-methyl-1H-pyrazole-3-carbonitrile NON-POLYMER 34 21 . +B7H B7H "5-(7-fluoranyl-3,3-dimethyl-2-oxidanylidene-1H-indol-5-yl)-4-methyl-1H-pyrazole-3-carbonitrile" NON-POLYMER 34 21 . data_comp_B7H loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B7H C20 C CSP 0 21.872 7.924 12.737 -B7H C8 C CR16 0 16.833 8.988 10.278 -B7H C12 C CR16 0 16.152 9.746 12.470 -B7H C3 C CR5 0 20.623 8.599 12.601 -B7H C7 C CR6 0 17.154 9.303 11.603 -B7H C9 C CR56 0 15.525 9.114 9.837 -B7H C2 C CR5 0 19.473 8.175 11.921 -B7H C10 C CR56 0 14.531 9.554 10.706 -B7H C11 C CR6 0 14.844 9.870 12.023 -B7H C6 C CR5 0 18.536 9.175 12.081 -B7H C15 C CR5 0 13.436 9.247 8.734 -B7H C17 C CT 0 14.903 8.849 8.493 -B7H C1 C CH3 0 19.293 6.887 11.165 -B7H C18 C CH3 0 14.962 7.358 8.112 -B7H C19 C CH3 0 15.496 9.744 7.391 -B7H N21 N NSP 0 22.884 7.385 12.812 -B7H N5 N NR5 0 19.131 10.131 12.825 -B7H N4 N NRD5 0 20.399 9.792 13.147 -B7H N14 N NR5 0 13.299 9.598 10.030 -B7H O16 O O 0 12.555 9.243 7.894 -B7H F13 F F 0 13.875 10.298 12.865 -B7H H8 H H 0 17.502 8.689 9.686 -B7H H12 H H 0 16.364 9.960 13.362 -B7H H11C H H 0 18.351 6.655 11.136 -B7H H12C H H 0 19.786 6.178 11.608 -B7H H13C H H 0 19.626 6.992 10.259 -B7H H181 H H 0 14.516 6.832 8.796 -B7H H182 H H 0 15.889 7.079 8.042 -B7H H183 H H 0 14.518 7.224 7.259 -B7H H191 H H 0 15.340 10.677 7.613 -B7H H192 H H 0 15.071 9.538 6.543 -B7H H193 H H 0 16.451 9.584 7.322 -B7H H5 H H 0 18.766 10.901 13.090 -B7H H14 H H 0 12.537 9.824 10.395 +B7H C20 C20 C CSP 0 21.974 8.068 12.613 +B7H C8 C8 C CR16 0 16.808 8.946 10.278 +B7H C12 C12 C CR16 0 16.170 9.807 12.429 +B7H C3 C3 C CR5 0 20.677 8.659 12.547 +B7H C7 C7 C CR6 0 17.169 9.329 11.581 +B7H C9 C9 C CR56 0 15.508 9.105 9.838 +B7H C2 C2 C CR5 0 19.602 8.286 11.749 +B7H C10 C10 C CR56 0 14.535 9.604 10.690 +B7H C11 C11 C CR6 0 14.873 9.955 11.981 +B7H C6 C6 C CR5 0 18.547 9.160 12.095 +B7H C15 C15 C CR5 0 13.395 9.225 8.754 +B7H C17 C17 C CT 0 14.862 8.809 8.502 +B7H C1 C1 C CH3 0 19.672 7.104 10.835 +B7H C18 C18 C CH3 0 14.895 7.304 8.163 +B7H C19 C19 C CH3 0 15.438 9.685 7.369 +B7H N21 N21 N NSP 0 23.011 7.596 12.665 +B7H N5 N5 N NH1 0 19.068 10.028 12.990 +B7H N4 N4 N N20 0 20.353 9.729 13.297 +B7H N14 N14 N NH1 0 13.299 9.664 10.029 +B7H O16 O16 O O 0 12.483 9.168 7.947 +B7H F13 F13 F F 0 13.925 10.443 12.817 +B7H H8 H8 H H 0 17.464 8.619 9.682 +B7H H12 H12 H H 0 16.387 10.052 13.312 +B7H H11C H11C H H 0 18.776 6.784 10.646 +B7H H12C H12C H H 0 20.180 6.393 11.258 +B7H H13C H13C H H 0 20.105 7.360 10.004 +B7H H181 H181 H H 0 14.369 7.137 7.363 +B7H H182 H182 H H 0 14.523 6.799 8.904 +B7H H183 H183 H H 0 15.813 7.023 8.011 +B7H H191 H191 H H 0 16.364 9.439 7.204 +B7H H192 H192 H H 0 15.396 10.619 7.631 +B7H H193 H193 H H 0 14.918 9.554 6.558 +B7H H5 H5 H H 0 18.682 10.724 13.404 +B7H H14 H14 H H 0 12.555 9.949 10.391 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B7H C20 C(C[5a]C[5a]N[5a])(N) +B7H C8 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[5a]C[6a])(H){1|H<1>,2|C<4>,2|N<3>,3|C<3>} +B7H C12 C[6a](C[6a]C[5a]C[6a])(C[6a]C[5,6a]F)(H){1|H<1>,2|C<3>,2|N<3>} +B7H C3 C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CN){1|C<3>,1|H<1>} +B7H C7 C[6a](C[5a]C[5a]N[5a])(C[6a]C[5,6a]H)(C[6a]C[6a]H){1|F<1>,1|H<1>,1|N<2>,2|C<3>,2|C<4>} +B7H C9 C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CC){1|F<1>,1|H<1>,1|O<1>,2|C<3>} +B7H C2 C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3){1|H<1>,2|C<3>} +B7H C10 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]F)(N[5]C[5]H){1|C<3>,1|O<1>,2|C<4>,2|H<1>} +B7H C11 C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(F){1|C<4>,1|H<1>,3|C<3>} +B7H C6 C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]H){1|C<2>,2|C<3>,2|H<1>} +B7H C15 C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(O){2|C<3>} +B7H C17 C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CH3)2{2|C<3>,2|H<1>} +B7H C1 C(C[5a]C[5a]2)(H)3 +B7H C18 C(C[5]C[5,6a]C[5]C)(H)3 +B7H C19 C(C[5]C[5,6a]C[5]C)(H)3 +B7H N21 N(CC[5a]) +B7H N5 N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|C<2>,1|C<4>,2|C<3>} +B7H N4 N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|C<4>} +B7H N14 N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|F<1>,2|C<3>,2|C<4>} +B7H O16 O(C[5]C[5]N[5]) +B7H F13 F(C[6a]C[5,6a]C[6a]) +B7H H8 H(C[6a]C[5,6a]C[6a]) +B7H H12 H(C[6a]C[6a]2) +B7H H11C H(CC[5a]HH) +B7H H12C H(CC[5a]HH) +B7H H13C H(CC[5a]HH) +B7H H181 H(CC[5]HH) +B7H H182 H(CC[5]HH) +B7H H183 H(CC[5]HH) +B7H H191 H(CC[5]HH) +B7H H192 H(CC[5]HH) +B7H H193 H(CC[5]HH) +B7H H5 H(N[5a]C[5a]N[5a]) +B7H H14 H(N[5]C[5,6a]C[5]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B7H C20 C3 SINGLE n 1.426 0.0100 1.426 0.0100 -B7H C20 N21 TRIPLE n 1.149 0.0200 1.149 0.0200 -B7H C8 C7 DOUBLE y 1.394 0.0100 1.394 0.0100 -B7H C8 C9 SINGLE y 1.382 0.0100 1.382 0.0100 -B7H C12 C7 SINGLE y 1.393 0.0100 1.393 0.0100 -B7H C12 C11 DOUBLE y 1.382 0.0131 1.382 0.0131 -B7H C3 C2 SINGLE y 1.404 0.0200 1.404 0.0200 -B7H C3 N4 DOUBLE y 1.329 0.0100 1.329 0.0100 -B7H C7 C6 SINGLE n 1.467 0.0100 1.467 0.0100 -B7H C9 C10 DOUBLE y 1.391 0.0100 1.391 0.0100 -B7H C9 C17 SINGLE n 1.506 0.0129 1.506 0.0129 -B7H C2 C6 DOUBLE y 1.386 0.0166 1.386 0.0166 -B7H C2 C1 SINGLE n 1.504 0.0114 1.504 0.0114 -B7H C10 C11 SINGLE y 1.388 0.0104 1.388 0.0104 -B7H C10 N14 SINGLE n 1.405 0.0100 1.405 0.0100 -B7H C11 F13 SINGLE n 1.353 0.0100 1.353 0.0100 -B7H C6 N5 SINGLE y 1.351 0.0100 1.351 0.0100 -B7H C15 C17 SINGLE n 1.538 0.0100 1.538 0.0100 -B7H C15 N14 SINGLE n 1.348 0.0103 1.348 0.0103 -B7H C15 O16 DOUBLE n 1.217 0.0100 1.217 0.0100 -B7H C17 C18 SINGLE n 1.539 0.0100 1.539 0.0100 -B7H C17 C19 SINGLE n 1.539 0.0100 1.539 0.0100 -B7H N5 N4 SINGLE y 1.349 0.0121 1.349 0.0121 -B7H C8 H8 SINGLE n 1.082 0.0130 0.942 0.0200 -B7H C12 H12 SINGLE n 1.082 0.0130 0.942 0.0177 -B7H C1 H11C SINGLE n 1.089 0.0100 0.971 0.0172 -B7H C1 H12C SINGLE n 1.089 0.0100 0.971 0.0172 -B7H C1 H13C SINGLE n 1.089 0.0100 0.971 0.0172 -B7H C18 H181 SINGLE n 1.089 0.0100 0.971 0.0190 -B7H C18 H182 SINGLE n 1.089 0.0100 0.971 0.0190 -B7H C18 H183 SINGLE n 1.089 0.0100 0.971 0.0190 -B7H C19 H191 SINGLE n 1.089 0.0100 0.971 0.0190 -B7H C19 H192 SINGLE n 1.089 0.0100 0.971 0.0190 -B7H C19 H193 SINGLE n 1.089 0.0100 0.971 0.0190 -B7H N5 H5 SINGLE n 1.016 0.0100 0.892 0.0200 -B7H N14 H14 SINGLE n 1.016 0.0100 0.875 0.0200 +B7H C20 C3 SINGLE n 1.426 0.0137 1.426 0.0137 +B7H C20 N21 TRIPLE n 1.141 0.0100 1.141 0.0100 +B7H C8 C7 DOUBLE y 1.402 0.0100 1.402 0.0100 +B7H C8 C9 SINGLE y 1.379 0.0100 1.379 0.0100 +B7H C12 C7 SINGLE y 1.392 0.0100 1.392 0.0100 +B7H C12 C11 DOUBLE y 1.381 0.0135 1.381 0.0135 +B7H C3 C2 SINGLE y 1.385 0.0200 1.385 0.0200 +B7H C3 N4 DOUBLE y 1.350 0.0200 1.350 0.0200 +B7H C7 C6 SINGLE n 1.470 0.0100 1.470 0.0100 +B7H C9 C10 DOUBLE y 1.388 0.0100 1.388 0.0100 +B7H C9 C17 SINGLE n 1.510 0.0100 1.510 0.0100 +B7H C2 C6 DOUBLE y 1.395 0.0168 1.395 0.0168 +B7H C2 C1 SINGLE n 1.493 0.0103 1.493 0.0103 +B7H C10 C11 SINGLE y 1.381 0.0100 1.381 0.0100 +B7H C10 N14 SINGLE n 1.404 0.0100 1.404 0.0100 +B7H C11 F13 SINGLE n 1.355 0.0100 1.355 0.0100 +B7H C6 N5 SINGLE y 1.348 0.0100 1.348 0.0100 +B7H C15 C17 SINGLE n 1.535 0.0151 1.535 0.0151 +B7H C15 N14 SINGLE n 1.351 0.0100 1.351 0.0100 +B7H C15 O16 DOUBLE n 1.217 0.0108 1.217 0.0108 +B7H C17 C18 SINGLE n 1.539 0.0100 1.539 0.0100 +B7H C17 C19 SINGLE n 1.539 0.0100 1.539 0.0100 +B7H N5 N4 SINGLE y 1.358 0.0189 1.358 0.0189 +B7H C8 H8 SINGLE n 1.085 0.0150 0.948 0.0173 +B7H C12 H12 SINGLE n 1.085 0.0150 0.942 0.0173 +B7H C1 H11C SINGLE n 1.092 0.0100 0.971 0.0135 +B7H C1 H12C SINGLE n 1.092 0.0100 0.971 0.0135 +B7H C1 H13C SINGLE n 1.092 0.0100 0.971 0.0135 +B7H C18 H181 SINGLE n 1.092 0.0100 0.971 0.0172 +B7H C18 H182 SINGLE n 1.092 0.0100 0.971 0.0172 +B7H C18 H183 SINGLE n 1.092 0.0100 0.971 0.0172 +B7H C19 H191 SINGLE n 1.092 0.0100 0.971 0.0172 +B7H C19 H192 SINGLE n 1.092 0.0100 0.971 0.0172 +B7H C19 H193 SINGLE n 1.092 0.0100 0.971 0.0172 +B7H N5 H5 SINGLE n 1.013 0.0120 0.897 0.0200 +B7H N14 H14 SINGLE n 1.013 0.0120 0.875 0.0200 loop_ _chem_comp_angle.comp_id @@ -108,68 +148,68 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B7H C3 C20 N21 178.257 1.50 -B7H C7 C8 C9 119.565 1.50 -B7H C7 C8 H8 120.410 1.50 -B7H C9 C8 H8 120.025 1.50 -B7H C7 C12 C11 120.289 1.50 -B7H C7 C12 H12 119.866 1.50 -B7H C11 C12 H12 119.846 1.73 -B7H C20 C3 C2 128.974 2.48 -B7H C20 C3 N4 122.489 1.78 -B7H C2 C3 N4 108.537 2.56 -B7H C8 C7 C12 119.334 1.50 -B7H C8 C7 C6 120.371 1.50 -B7H C12 C7 C6 120.295 1.50 -B7H C8 C9 C10 120.017 1.50 -B7H C8 C9 C17 130.589 1.50 -B7H C10 C9 C17 109.394 1.50 -B7H C3 C2 C6 107.590 2.27 -B7H C3 C2 C1 126.435 1.50 -B7H C6 C2 C1 125.975 1.55 -B7H C9 C10 C11 120.515 1.50 -B7H C9 C10 N14 109.973 1.50 -B7H C11 C10 N14 129.512 1.50 -B7H C12 C11 C10 120.280 1.50 -B7H C12 C11 F13 119.951 1.50 -B7H C10 C11 F13 119.769 1.50 -B7H C7 C6 C2 131.065 1.50 -B7H C7 C6 N5 121.887 1.50 -B7H C2 C6 N5 107.048 1.50 -B7H C17 C15 N14 108.067 2.17 -B7H C17 C15 O16 125.634 1.50 -B7H N14 C15 O16 126.299 1.50 -B7H C9 C17 C15 102.016 1.50 -B7H C9 C17 C18 111.198 1.56 -B7H C9 C17 C19 111.198 1.56 -B7H C15 C17 C18 108.267 1.50 -B7H C15 C17 C19 108.267 1.50 -B7H C18 C17 C19 110.844 1.50 -B7H C2 C1 H11C 109.476 1.50 -B7H C2 C1 H12C 109.476 1.50 -B7H C2 C1 H13C 109.476 1.50 -B7H H11C C1 H12C 109.190 1.68 -B7H H11C C1 H13C 109.190 1.68 -B7H H12C C1 H13C 109.190 1.68 -B7H C17 C18 H181 109.482 1.50 -B7H C17 C18 H182 109.482 1.50 -B7H C17 C18 H183 109.482 1.50 -B7H H181 C18 H182 109.527 3.00 -B7H H181 C18 H183 109.527 3.00 -B7H H182 C18 H183 109.527 3.00 -B7H C17 C19 H191 109.482 1.50 -B7H C17 C19 H192 109.482 1.50 -B7H C17 C19 H193 109.482 1.50 -B7H H191 C19 H192 109.527 3.00 -B7H H191 C19 H193 109.527 3.00 -B7H H192 C19 H193 109.527 3.00 -B7H C6 N5 N4 111.408 1.50 -B7H C6 N5 H5 126.556 2.94 -B7H N4 N5 H5 122.036 2.48 -B7H C3 N4 N5 105.417 1.50 -B7H C10 N14 C15 111.387 1.50 -B7H C10 N14 H14 124.851 1.79 -B7H C15 N14 H14 123.763 1.50 +B7H C3 C20 N21 180.000 3.00 +B7H C7 C8 C9 119.714 1.50 +B7H C7 C8 H8 120.116 1.50 +B7H C9 C8 H8 120.169 1.50 +B7H C7 C12 C11 120.465 1.50 +B7H C7 C12 H12 119.514 1.50 +B7H C11 C12 H12 120.021 1.71 +B7H C20 C3 C2 128.180 3.00 +B7H C20 C3 N4 121.959 1.50 +B7H C2 C3 N4 109.861 1.50 +B7H C8 C7 C12 119.631 1.50 +B7H C8 C7 C6 120.231 2.12 +B7H C12 C7 C6 120.139 1.72 +B7H C8 C9 C10 120.194 1.50 +B7H C8 C9 C17 130.656 1.50 +B7H C10 C9 C17 109.150 1.50 +B7H C3 C2 C6 106.035 1.50 +B7H C3 C2 C1 126.870 3.00 +B7H C6 C2 C1 127.094 2.81 +B7H C9 C10 C11 119.517 1.50 +B7H C9 C10 N14 110.462 1.50 +B7H C11 C10 N14 130.021 1.50 +B7H C12 C11 C10 120.478 1.50 +B7H C12 C11 F13 119.674 1.72 +B7H C10 C11 F13 119.848 1.50 +B7H C7 C6 C2 130.845 1.57 +B7H C7 C6 N5 121.810 1.75 +B7H C2 C6 N5 107.345 1.50 +B7H C17 C15 N14 107.667 1.50 +B7H C17 C15 O16 125.773 1.50 +B7H N14 C15 O16 126.560 1.50 +B7H C9 C17 C15 101.921 1.50 +B7H C9 C17 C18 110.911 2.54 +B7H C9 C17 C19 110.911 2.54 +B7H C15 C17 C18 108.210 1.61 +B7H C15 C17 C19 108.210 1.61 +B7H C18 C17 C19 111.143 1.50 +B7H C2 C1 H11C 109.472 1.50 +B7H C2 C1 H12C 109.472 1.50 +B7H C2 C1 H13C 109.472 1.50 +B7H H11C C1 H12C 109.322 1.87 +B7H H11C C1 H13C 109.322 1.87 +B7H H12C C1 H13C 109.322 1.87 +B7H C17 C18 H181 109.439 1.50 +B7H C17 C18 H182 109.439 1.50 +B7H C17 C18 H183 109.439 1.50 +B7H H181 C18 H182 109.427 1.50 +B7H H181 C18 H183 109.427 1.50 +B7H H182 C18 H183 109.427 1.50 +B7H C17 C19 H191 109.439 1.50 +B7H C17 C19 H192 109.439 1.50 +B7H C17 C19 H193 109.439 1.50 +B7H H191 C19 H192 109.427 1.50 +B7H H191 C19 H193 109.427 1.50 +B7H H192 C19 H193 109.427 1.50 +B7H C6 N5 N4 111.346 1.50 +B7H C6 N5 H5 128.821 3.00 +B7H N4 N5 H5 119.834 3.00 +B7H C3 N4 N5 105.413 1.57 +B7H C10 N14 C15 111.351 1.50 +B7H C10 N14 H14 124.759 3.00 +B7H C15 N14 H14 123.890 3.00 loop_ _chem_comp_tor.comp_id @@ -181,26 +221,25 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B7H other_tor_1 N21 C20 C3 C2 90.000 10.0 1 -B7H sp2_sp3_6 O16 C15 C17 C18 60.000 10.0 6 -B7H sp2_sp2_7 O16 C15 N14 C10 180.000 5.0 2 -B7H sp3_sp3_7 C19 C17 C18 H181 -60.000 10.0 3 -B7H sp3_sp3_16 C18 C17 C19 H191 -60.000 10.0 3 -B7H const_33 C3 N4 N5 C6 0.000 10.0 2 -B7H const_sp2_sp2_1 C12 C7 C8 C9 0.000 5.0 2 -B7H const_35 C7 C8 C9 C10 0.000 10.0 2 -B7H const_sp2_sp2_5 C11 C12 C7 C8 0.000 5.0 2 -B7H const_11 F13 C11 C12 C7 180.000 10.0 2 -B7H const_40 C20 C3 N4 N5 180.000 10.0 2 -B7H const_24 C1 C2 C3 C20 0.000 10.0 2 -B7H sp2_sp2_9 C2 C6 C7 C8 180.000 5.0 2 -B7H sp2_sp3_11 C8 C9 C17 C18 -60.000 10.0 6 -B7H const_17 C11 C10 C9 C8 0.000 10.0 2 -B7H sp2_sp3_13 C3 C2 C1 H11C 150.000 10.0 6 -B7H const_28 C1 C2 C6 C7 0.000 10.0 2 -B7H sp2_sp2_1 C9 C10 N14 C15 0.000 5.0 2 -B7H const_14 C9 C10 C11 F13 180.000 10.0 2 -B7H const_31 C7 C6 N5 N4 180.000 10.0 2 +B7H sp2_sp3_1 O16 C15 C17 C18 60.000 20.0 6 +B7H sp2_sp2_1 O16 C15 N14 C10 180.000 5.0 1 +B7H sp3_sp3_1 C19 C17 C18 H181 -60.000 10.0 3 +B7H sp3_sp3_2 C18 C17 C19 H191 -60.000 10.0 3 +B7H const_0 C3 N4 N5 C6 0.000 0.0 1 +B7H const_1 C12 C7 C8 C9 0.000 0.0 1 +B7H const_2 C7 C8 C9 C10 0.000 0.0 1 +B7H const_3 C11 C12 C7 C8 0.000 0.0 1 +B7H const_4 F13 C11 C12 C7 180.000 0.0 1 +B7H const_5 C20 C3 N4 N5 180.000 0.0 1 +B7H const_6 C1 C2 C3 C20 0.000 0.0 1 +B7H sp2_sp2_2 C2 C6 C7 C8 180.000 5.0 2 +B7H sp2_sp3_2 C8 C9 C17 C18 -60.000 20.0 6 +B7H const_7 C11 C10 C9 C8 0.000 0.0 1 +B7H sp2_sp3_3 C3 C2 C1 H11C 150.000 20.0 6 +B7H const_8 C1 C2 C6 C7 0.000 0.0 1 +B7H sp2_sp2_3 C9 C10 N14 C15 0.000 5.0 1 +B7H const_9 C9 C10 C11 F13 180.000 0.0 1 +B7H const_10 C7 C6 N5 N4 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -217,26 +256,26 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -B7H plan-1 C1 0.020 -B7H plan-1 C2 0.020 +B7H plan-1 C1 0.020 +B7H plan-1 C2 0.020 B7H plan-1 C20 0.020 -B7H plan-1 C3 0.020 -B7H plan-1 C6 0.020 -B7H plan-1 C7 0.020 -B7H plan-1 H5 0.020 -B7H plan-1 N4 0.020 -B7H plan-1 N5 0.020 +B7H plan-1 C3 0.020 +B7H plan-1 C6 0.020 +B7H plan-1 C7 0.020 +B7H plan-1 H5 0.020 +B7H plan-1 N4 0.020 +B7H plan-1 N5 0.020 B7H plan-2 C10 0.020 B7H plan-2 C11 0.020 B7H plan-2 C12 0.020 B7H plan-2 C17 0.020 -B7H plan-2 C6 0.020 -B7H plan-2 C7 0.020 -B7H plan-2 C8 0.020 -B7H plan-2 C9 0.020 +B7H plan-2 C6 0.020 +B7H plan-2 C7 0.020 +B7H plan-2 C8 0.020 +B7H plan-2 C9 0.020 B7H plan-2 F13 0.020 B7H plan-2 H12 0.020 -B7H plan-2 H8 0.020 +B7H plan-2 H8 0.020 B7H plan-2 N14 0.020 B7H plan-3 C15 0.020 B7H plan-3 C17 0.020 @@ -247,25 +286,47 @@ B7H plan-4 C15 0.020 B7H plan-4 H14 0.020 B7H plan-4 N14 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B7H ring-1 C9 NO +B7H ring-1 C10 NO +B7H ring-1 C15 NO +B7H ring-1 C17 NO +B7H ring-1 N14 NO +B7H ring-2 C3 YES +B7H ring-2 C2 YES +B7H ring-2 C6 YES +B7H ring-2 N5 YES +B7H ring-2 N4 YES +B7H ring-3 C8 YES +B7H ring-3 C12 YES +B7H ring-3 C7 YES +B7H ring-3 C9 YES +B7H ring-3 C10 YES +B7H ring-3 C11 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -B7H InChI InChI 1.03 InChI=1S/C15H13FN4O/c1-7-11(6-17)19-20-12(7)8-4-9-13(10(16)5-8)18-14(21)15(9,2)3/h4-5H,1-3H3,(H,18,21)(H,19,20) -B7H InChIKey InChI 1.03 OQCSCPAZLQNXQT-UHFFFAOYSA-N -B7H SMILES_CANONICAL CACTVS 3.385 Cc1c([nH]nc1C#N)c2cc(F)c3NC(=O)C(C)(C)c3c2 -B7H SMILES CACTVS 3.385 Cc1c([nH]nc1C#N)c2cc(F)c3NC(=O)C(C)(C)c3c2 -B7H SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 Cc1c(n[nH]c1c2cc3c(c(c2)F)NC(=O)C3(C)C)C#N -B7H SMILES "OpenEye OEToolkits" 1.7.6 Cc1c(n[nH]c1c2cc3c(c(c2)F)NC(=O)C3(C)C)C#N +B7H InChI InChI 1.03 "InChI=1S/C15H13FN4O/c1-7-11(6-17)19-20-12(7)8-4-9-13(10(16)5-8)18-14(21)15(9,2)3/h4-5H,1-3H3,(H,18,21)(H,19,20)" +B7H InChIKey InChI 1.03 OQCSCPAZLQNXQT-UHFFFAOYSA-N +B7H SMILES_CANONICAL CACTVS 3.385 "Cc1c([nH]nc1C#N)c2cc(F)c3NC(=O)C(C)(C)c3c2" +B7H SMILES CACTVS 3.385 "Cc1c([nH]nc1C#N)c2cc(F)c3NC(=O)C(C)(C)c3c2" +B7H SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(n[nH]c1c2cc3c(c(c2)F)NC(=O)C3(C)C)C#N" +B7H SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(n[nH]c1c2cc3c(c(c2)F)NC(=O)C3(C)C)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -B7H acedrg 243 "dictionary generator" -B7H acedrg_database 11 "data source" -B7H rdkit 2017.03.2 "Chemoinformatics tool" -B7H refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B7H acedrg 326 "dictionary generator" +B7H acedrg_database 12 "data source" +B7H rdkit 2023.03.3 "Chemoinformatics tool" +B7H servalcat 0.4.120 'optimization tool' diff --git a/b/B7K.cif b/b/B7K.cif index 2ef406738..adf752cf6 100644 --- a/b/B7K.cif +++ b/b/B7K.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,138 +7,198 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -B7K B7K 7-oxidanylidene-6-propan-2-yl-5-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]-6~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile NON-POLYMER 53 30 . -# +B7K B7K "7-oxidanylidene-6-propan-2-yl-5-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]-6~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile" NON-POLYMER 53 30 . + data_comp_B7K -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B7K N N NT 0 87.264 62.631 15.658 -B7K C C CR6 0 88.425 61.909 15.453 -B7K O O O 0 89.374 62.000 16.222 -B7K C1 C CR56 0 86.198 62.560 14.807 -B7K C10 C CR5 0 86.760 59.692 12.806 -B7K C11 C CR15 0 85.633 59.495 12.026 -B7K C12 C CH1 0 84.794 57.569 10.560 -B7K C13 C CH2 0 84.570 58.360 9.269 -B7K C14 C CH2 0 83.487 59.419 9.382 -B7K C15 C C 0 80.997 58.893 9.459 -B7K C16 C C1 0 80.552 60.000 8.559 -B7K C17 C C2 0 81.006 61.221 8.660 -B7K C18 C CH2 0 82.504 58.329 11.328 -B7K C19 C CH2 0 83.497 57.186 11.273 -B7K C2 C CR5 0 85.233 63.403 15.331 -B7K C20 C CR15 0 87.519 58.516 12.670 -B7K C3 C CSP 0 83.947 63.664 14.789 -B7K C4 C CR15 0 85.793 63.928 16.493 -B7K C5 C CH1 0 88.472 60.981 14.244 -B7K C6 C CH1 0 89.549 61.387 13.204 -B7K C7 C CH3 0 89.510 62.873 12.849 -B7K C8 C CH3 0 90.957 60.982 13.636 -B7K C9 C CR6 0 87.091 60.870 13.591 -B7K N1 N NRD6 0 86.140 61.818 13.678 -B7K N2 N NSP 0 82.889 63.916 14.413 -B7K N3 N NRD5 0 87.015 63.470 16.704 -B7K N4 N NR5 0 85.727 58.265 11.469 -B7K N5 N NR6 0 82.259 58.868 9.981 -B7K N6 N NRD5 0 86.895 57.665 11.871 -B7K O1 O O 0 80.270 57.904 9.570 -B7K H1 H H 0 84.929 60.106 11.912 -B7K H2 H H 0 85.239 56.733 10.308 -B7K H3 H H 0 85.404 58.786 9.017 -B7K H4 H H 0 84.332 57.739 8.563 -B7K H5 H H 0 83.293 59.761 8.484 -B7K H6 H H 0 83.810 60.168 9.926 -B7K H7 H H 0 79.919 59.810 7.891 -B7K H8 H H 0 80.729 61.882 8.040 -B7K H9 H H 0 81.585 61.469 9.368 -B7K H10 H H 0 82.852 59.042 11.905 -B7K H11 H H 0 81.663 58.009 11.723 -B7K H12 H H 0 83.708 56.901 12.176 -B7K H13 H H 0 83.095 56.435 10.811 -B7K H14 H H 0 88.345 58.333 13.076 -B7K H15 H H 0 85.363 64.537 17.070 -B7K H16 H H 0 88.727 60.095 14.594 -B7K H17 H H 0 89.353 60.888 12.371 -B7K H18 H H 0 88.588 63.184 12.830 -B7K H19 H H 0 89.912 63.009 11.974 -B7K H20 H H 0 90.007 63.382 13.513 -B7K H21 H H 0 90.963 60.047 13.903 -B7K H22 H H 0 91.242 61.533 14.385 -B7K H23 H H 0 91.573 61.107 12.893 +B7K N N1 N NH0 0 87.193 64.654 13.810 +B7K C C1 C CR6 0 86.579 63.551 14.394 +B7K O O1 O O 0 86.177 63.569 15.550 +B7K C1 C2 C CR56 0 87.482 64.725 12.483 +B7K C10 C3 C CR5 0 86.034 61.688 11.023 +B7K C11 C4 C CR15 0 85.370 60.482 11.155 +B7K C12 C5 C CH1 0 84.396 58.781 9.481 +B7K C13 C6 C CH2 0 82.946 58.706 10.014 +B7K C14 C7 C CH2 0 82.841 58.098 11.411 +B7K C15 C8 C C 0 83.157 55.607 11.915 +B7K C16 C9 C C1 0 82.123 55.448 12.982 +B7K C17 C10 C C2 0 82.025 56.247 14.006 +B7K C18 C11 C CH2 0 85.042 57.016 11.217 +B7K C19 C12 C CH2 0 85.244 57.528 9.794 +B7K C2 C13 C CR5 0 88.099 65.961 12.259 +B7K C20 C14 C CR15 0 86.098 61.889 9.642 +B7K C3 C15 C CSP 0 88.552 66.454 11.005 +B7K C4 C16 C CR15 0 88.187 66.573 13.472 +B7K C5 C17 C CH1 0 86.486 62.284 13.531 +B7K C6 C18 C CH1 0 87.470 61.140 13.941 +B7K C7 C19 C CH3 0 88.938 61.590 14.087 +B7K C8 C20 C CH3 0 87.017 60.355 15.188 +B7K C9 C21 C CR6 0 86.569 62.618 12.034 +B7K N1 N2 N N20 0 87.145 63.752 11.588 +B7K N2 N3 N NSP 0 88.916 66.851 9.997 +B7K N3 N4 N N20 0 87.649 65.794 14.423 +B7K N4 N5 N NH0 0 85.080 60.017 9.916 +B7K N5 N6 N NH0 0 83.605 56.835 11.518 +B7K N6 N7 N N20 0 85.531 60.888 8.980 +B7K O1 O2 O O 0 83.448 54.610 11.244 +B7K H1 H1 H H 0 85.167 60.058 11.972 +B7K H2 H2 H H 0 84.326 58.827 8.504 +B7K H3 H3 H H 0 82.406 58.171 9.394 +B7K H4 H4 H H 0 82.566 59.610 10.031 +B7K H5 H5 H H 0 81.893 57.928 11.608 +B7K H6 H6 H H 0 83.175 58.745 12.074 +B7K H7 H7 H H 0 81.517 54.737 12.912 +B7K H8 H8 H H 0 81.322 56.131 14.632 +B7K H9 H9 H H 0 82.664 56.929 14.161 +B7K H10 H10 H H 0 85.434 57.657 11.854 +B7K H11 H11 H H 0 85.519 56.162 11.322 +B7K H12 H12 H H 0 86.193 57.741 9.663 +B7K H13 H13 H H 0 85.010 56.816 9.162 +B7K H14 H14 H H 0 86.491 62.630 9.210 +B7K H15 H15 H H 0 88.570 67.424 13.626 +B7K H16 H16 H H 0 85.578 61.922 13.681 +B7K H17 H17 H H 0 87.460 60.489 13.196 +B7K H18 H18 H H 0 89.514 60.811 14.177 +B7K H19 H19 H H 0 89.038 62.154 14.874 +B7K H20 H20 H H 0 89.209 62.092 13.299 +B7K H21 H21 H H 0 86.107 60.034 15.061 +B7K H22 H22 H H 0 87.043 60.934 15.970 +B7K H23 H23 H H 0 87.604 59.593 15.332 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B7K N N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]O){1|C<2>,1|C<3>,1|C<4>,2|H<1>} +B7K C C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]CH)(O){1|N<2>,3|C<3>} +B7K O O(C[6]N[5a,6]C[6]) +B7K C1 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]){1|C<3>,1|C<4>,1|H<1>,1|O<1>} +B7K C10 C[5a](C[6]C[6]N[6])(C[5a]N[5a]H)2{1|H<1>,2|C<3>,2|C<4>} +B7K C11 C[5a](C[5a]C[5a]C[6])(N[5a]N[5a]C[6])(H){1|N<2>,2|H<1>,3|C<4>} +B7K C12 C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)2(H){1|N<3>,2|C<3>,5|H<1>} +B7K C13 C[6](C[6]N[5a]C[6]H)(C[6]N[6]HH)(H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>} +B7K C14 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +B7K C15 C(N[6]C[6]2)(CCH)(O) +B7K C16 C(CN[6]O)(CHH)(H) +B7K C17 C(CCH)(H)2 +B7K C18 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +B7K C19 C[6](C[6]N[5a]C[6]H)(C[6]N[6]HH)(H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>} +B7K C2 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)(CN){2|C<3>} +B7K C20 C[5a](C[5a]C[5a]C[6])(N[5a]N[5a])(H){1|H<1>,1|N<2>,2|C<4>} +B7K C3 C(C[5a]C[5a,6]C[5a])(N) +B7K C4 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(H){1|C<3>,1|N<2>} +B7K C5 C[6](C[6]C[5a]N[6])(C[6]N[5a,6]O)(CCCH)(H){1|N<2>,3|C<3>} +B7K C6 C(C[6]C[6]2H)(CH3)2(H) +B7K C7 C(CC[6]CH)(H)3 +B7K C8 C(CC[6]CH)(H)3 +B7K C9 C[6](C[5a]C[5a]2)(N[6]C[5a,6])(C[6]C[6]CH){1|C<3>,1|N<2>,1|O<1>,2|H<1>,2|N<3>} +B7K N1 N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5a]C[6]){1|C<2>,1|C<4>,1|H<1>,1|N<2>,4|C<3>} +B7K N2 N(CC[5a]) +B7K N3 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|C<4>,1|N<2>,1|O<1>} +B7K N4 N[5a](C[5a]C[5a]H)(C[6]C[6]2H)(N[5a]C[5a]){1|C<3>,2|C<4>,5|H<1>} +B7K N5 N[6](C[6]C[6]HH)2(CCO){1|C<4>,4|H<1>} +B7K N6 N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>} +B7K O1 O(CN[6]C) +B7K H1 H(C[5a]C[5a]N[5a]) +B7K H2 H(C[6]N[5a]C[6]2) +B7K H3 H(C[6]C[6]2H) +B7K H4 H(C[6]C[6]2H) +B7K H5 H(C[6]C[6]N[6]H) +B7K H6 H(C[6]C[6]N[6]H) +B7K H7 H(CCC) +B7K H8 H(CCH) +B7K H9 H(CCH) +B7K H10 H(C[6]C[6]N[6]H) +B7K H11 H(C[6]C[6]N[6]H) +B7K H12 H(C[6]C[6]2H) +B7K H13 H(C[6]C[6]2H) +B7K H14 H(C[5a]C[5a]N[5a]) +B7K H15 H(C[5a]C[5a]N[5a]) +B7K H16 H(C[6]C[6]2C) +B7K H17 H(CC[6]CC) +B7K H18 H(CCHH) +B7K H19 H(CCHH) +B7K H20 H(CCHH) +B7K H21 H(CCHH) +B7K H22 H(CCHH) +B7K H23 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B7K C12 C13 SINGLE n 1.524 0.0100 1.524 0.0100 -B7K C13 C14 SINGLE n 1.515 0.0108 1.515 0.0108 -B7K C12 C19 SINGLE n 1.524 0.0100 1.524 0.0100 -B7K C12 N4 SINGLE n 1.473 0.0100 1.473 0.0100 -B7K C16 C17 DOUBLE n 1.301 0.0159 1.301 0.0159 -B7K C15 C16 SINGLE n 1.489 0.0100 1.489 0.0100 -B7K N4 N6 SINGLE y 1.370 0.0137 1.370 0.0137 -B7K C20 N6 DOUBLE y 1.323 0.0100 1.323 0.0100 -B7K C18 C19 SINGLE n 1.515 0.0108 1.515 0.0108 -B7K C15 O1 DOUBLE n 1.232 0.0100 1.232 0.0100 -B7K C15 N5 SINGLE n 1.357 0.0100 1.357 0.0100 -B7K C14 N5 SINGLE n 1.469 0.0100 1.469 0.0100 -B7K C11 N4 SINGLE y 1.350 0.0200 1.350 0.0200 -B7K C18 N5 SINGLE n 1.469 0.0100 1.469 0.0100 -B7K C10 C20 SINGLE y 1.406 0.0135 1.406 0.0135 -B7K C10 C11 DOUBLE y 1.383 0.0180 1.383 0.0180 -B7K C10 C9 SINGLE n 1.439 0.0187 1.439 0.0187 -B7K C3 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -B7K C6 C7 SINGLE n 1.526 0.0100 1.526 0.0100 -B7K C2 C3 SINGLE n 1.420 0.0100 1.420 0.0100 -B7K C9 N1 DOUBLE n 1.322 0.0200 1.322 0.0200 -B7K C1 N1 SINGLE n 1.345 0.0116 1.345 0.0116 -B7K C5 C9 SINGLE n 1.509 0.0200 1.509 0.0200 -B7K C1 C2 DOUBLE y 1.399 0.0200 1.399 0.0200 -B7K N C1 SINGLE y 1.372 0.0113 1.372 0.0113 -B7K C2 C4 SINGLE y 1.371 0.0200 1.371 0.0200 -B7K C5 C6 SINGLE n 1.546 0.0100 1.546 0.0100 -B7K C C5 SINGLE n 1.514 0.0200 1.514 0.0200 -B7K C6 C8 SINGLE n 1.526 0.0100 1.526 0.0100 -B7K N C SINGLE n 1.379 0.0122 1.379 0.0122 -B7K N N3 SINGLE y 1.366 0.0181 1.366 0.0181 -B7K C O DOUBLE n 1.225 0.0114 1.225 0.0114 -B7K C4 N3 DOUBLE y 1.315 0.0104 1.315 0.0104 -B7K C11 H1 SINGLE n 1.082 0.0130 0.942 0.0200 -B7K C12 H2 SINGLE n 1.089 0.0100 0.980 0.0153 -B7K C13 H3 SINGLE n 1.089 0.0100 0.970 0.0117 -B7K C13 H4 SINGLE n 1.089 0.0100 0.970 0.0117 -B7K C14 H5 SINGLE n 1.089 0.0100 0.982 0.0134 -B7K C14 H6 SINGLE n 1.089 0.0100 0.982 0.0134 -B7K C16 H7 SINGLE n 1.082 0.0130 0.940 0.0103 -B7K C17 H8 SINGLE n 1.082 0.0130 0.948 0.0200 -B7K C17 H9 SINGLE n 1.082 0.0130 0.948 0.0200 -B7K C18 H10 SINGLE n 1.089 0.0100 0.982 0.0134 -B7K C18 H11 SINGLE n 1.089 0.0100 0.982 0.0134 -B7K C19 H12 SINGLE n 1.089 0.0100 0.970 0.0117 -B7K C19 H13 SINGLE n 1.089 0.0100 0.970 0.0117 -B7K C20 H14 SINGLE n 1.082 0.0130 0.939 0.0167 -B7K C4 H15 SINGLE n 1.082 0.0130 0.943 0.0179 -B7K C5 H16 SINGLE n 1.089 0.0100 0.988 0.0179 -B7K C6 H17 SINGLE n 1.089 0.0100 0.990 0.0197 -B7K C7 H18 SINGLE n 1.089 0.0100 0.973 0.0146 -B7K C7 H19 SINGLE n 1.089 0.0100 0.973 0.0146 -B7K C7 H20 SINGLE n 1.089 0.0100 0.973 0.0146 -B7K C8 H21 SINGLE n 1.089 0.0100 0.973 0.0146 -B7K C8 H22 SINGLE n 1.089 0.0100 0.973 0.0146 -B7K C8 H23 SINGLE n 1.089 0.0100 0.973 0.0146 +B7K C12 C13 SINGLE n 1.528 0.0132 1.528 0.0132 +B7K C13 C14 SINGLE n 1.521 0.0100 1.521 0.0100 +B7K C12 C19 SINGLE n 1.528 0.0132 1.528 0.0132 +B7K C12 N4 SINGLE n 1.470 0.0100 1.470 0.0100 +B7K C16 C17 DOUBLE n 1.296 0.0149 1.296 0.0149 +B7K C15 C16 SINGLE n 1.486 0.0100 1.486 0.0100 +B7K N4 N6 SINGLE y 1.353 0.0111 1.353 0.0111 +B7K C20 N6 DOUBLE y 1.325 0.0100 1.325 0.0100 +B7K C18 C19 SINGLE n 1.521 0.0100 1.521 0.0100 +B7K C15 O1 DOUBLE n 1.235 0.0100 1.235 0.0100 +B7K C15 N5 SINGLE n 1.351 0.0100 1.351 0.0100 +B7K C14 N5 SINGLE n 1.468 0.0100 1.468 0.0100 +B7K C11 N4 SINGLE y 1.347 0.0200 1.347 0.0200 +B7K C18 N5 SINGLE n 1.468 0.0100 1.468 0.0100 +B7K C10 C20 SINGLE y 1.393 0.0200 1.393 0.0200 +B7K C10 C11 DOUBLE y 1.381 0.0200 1.381 0.0200 +B7K C10 C9 SINGLE n 1.442 0.0200 1.442 0.0200 +B7K C3 N2 TRIPLE n 1.143 0.0100 1.143 0.0100 +B7K C6 C7 SINGLE n 1.526 0.0147 1.526 0.0147 +B7K C2 C3 SINGLE n 1.421 0.0100 1.421 0.0100 +B7K C9 N1 DOUBLE n 1.323 0.0200 1.323 0.0200 +B7K C1 N1 SINGLE n 1.353 0.0200 1.353 0.0200 +B7K C5 C9 SINGLE n 1.501 0.0200 1.501 0.0200 +B7K C1 C2 DOUBLE y 1.403 0.0200 1.403 0.0200 +B7K N C1 SINGLE y 1.361 0.0194 1.361 0.0194 +B7K C2 C4 SINGLE y 1.361 0.0187 1.361 0.0187 +B7K C5 C6 SINGLE n 1.545 0.0122 1.545 0.0122 +B7K C C5 SINGLE n 1.511 0.0196 1.511 0.0196 +B7K C6 C8 SINGLE n 1.526 0.0147 1.526 0.0147 +B7K N C SINGLE n 1.387 0.0151 1.387 0.0151 +B7K N N3 SINGLE y 1.371 0.0169 1.371 0.0169 +B7K C O DOUBLE n 1.223 0.0115 1.223 0.0115 +B7K C4 N3 DOUBLE y 1.336 0.0200 1.336 0.0200 +B7K C11 H1 SINGLE n 1.085 0.0150 0.943 0.0131 +B7K C12 H2 SINGLE n 1.092 0.0100 0.980 0.0121 +B7K C13 H3 SINGLE n 1.092 0.0100 0.981 0.0130 +B7K C13 H4 SINGLE n 1.092 0.0100 0.981 0.0130 +B7K C14 H5 SINGLE n 1.092 0.0100 0.984 0.0100 +B7K C14 H6 SINGLE n 1.092 0.0100 0.984 0.0100 +B7K C16 H7 SINGLE n 1.085 0.0150 0.937 0.0101 +B7K C17 H8 SINGLE n 1.085 0.0150 0.948 0.0200 +B7K C17 H9 SINGLE n 1.085 0.0150 0.948 0.0200 +B7K C18 H10 SINGLE n 1.092 0.0100 0.984 0.0100 +B7K C18 H11 SINGLE n 1.092 0.0100 0.984 0.0100 +B7K C19 H12 SINGLE n 1.092 0.0100 0.981 0.0130 +B7K C19 H13 SINGLE n 1.092 0.0100 0.981 0.0130 +B7K C20 H14 SINGLE n 1.085 0.0150 0.943 0.0200 +B7K C4 H15 SINGLE n 1.085 0.0150 0.946 0.0200 +B7K C5 H16 SINGLE n 1.092 0.0100 0.987 0.0197 +B7K C6 H17 SINGLE n 1.092 0.0100 0.990 0.0200 +B7K C7 H18 SINGLE n 1.092 0.0100 0.972 0.0156 +B7K C7 H19 SINGLE n 1.092 0.0100 0.972 0.0156 +B7K C7 H20 SINGLE n 1.092 0.0100 0.972 0.0156 +B7K C8 H21 SINGLE n 1.092 0.0100 0.972 0.0156 +B7K C8 H22 SINGLE n 1.092 0.0100 0.972 0.0156 +B7K C8 H23 SINGLE n 1.092 0.0100 0.972 0.0156 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -147,106 +206,107 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B7K C1 N C 109.471 3.00 -B7K C1 N N3 111.210 1.50 -B7K C N N3 109.471 3.00 -B7K C5 C N 119.674 3.00 -B7K C5 C O 120.652 2.03 -B7K N C O 119.674 3.00 -B7K N1 C1 C2 127.237 1.50 -B7K N1 C1 N 123.587 1.50 -B7K C2 C1 N 109.176 1.50 -B7K C20 C10 C11 106.252 1.50 -B7K C20 C10 C9 126.874 2.68 -B7K C11 C10 C9 126.874 2.68 -B7K N4 C11 C10 107.625 2.30 -B7K N4 C11 H1 126.224 2.11 -B7K C10 C11 H1 126.151 1.50 -B7K C13 C12 C19 111.315 1.50 -B7K C13 C12 N4 110.689 1.50 -B7K C13 C12 H2 108.308 1.50 -B7K C19 C12 N4 110.689 1.50 -B7K C19 C12 H2 108.308 1.50 -B7K N4 C12 H2 106.872 1.51 -B7K C12 C13 C14 110.698 1.50 -B7K C12 C13 H3 109.174 1.50 -B7K C12 C13 H4 109.174 1.50 -B7K C14 C13 H3 109.539 1.50 -B7K C14 C13 H4 109.539 1.50 -B7K H3 C13 H4 108.129 1.50 -B7K C13 C14 N5 110.373 1.50 -B7K C13 C14 H5 109.489 1.50 -B7K C13 C14 H6 109.489 1.50 -B7K N5 C14 H5 109.413 1.50 -B7K N5 C14 H6 109.413 1.50 -B7K H5 C14 H6 108.159 1.50 -B7K C16 C15 O1 120.446 1.50 -B7K C16 C15 N5 118.407 1.50 -B7K O1 C15 N5 121.146 1.50 -B7K C17 C16 C15 120.987 1.50 -B7K C17 C16 H7 119.506 1.50 -B7K C15 C16 H7 119.507 1.50 -B7K C16 C17 H8 120.321 2.40 -B7K C16 C17 H9 120.321 2.40 -B7K H8 C17 H9 119.359 2.15 -B7K C19 C18 N5 110.373 1.50 -B7K C19 C18 H10 109.489 1.50 -B7K C19 C18 H11 109.489 1.50 -B7K N5 C18 H10 109.413 1.50 -B7K N5 C18 H11 109.413 1.50 -B7K H10 C18 H11 108.159 1.50 -B7K C12 C19 C18 110.698 1.50 -B7K C12 C19 H12 109.174 1.50 -B7K C12 C19 H13 109.174 1.50 -B7K C18 C19 H12 109.539 1.50 -B7K C18 C19 H13 109.539 1.50 -B7K H12 C19 H13 108.129 1.50 -B7K C3 C2 C1 126.382 2.25 -B7K C3 C2 C4 127.628 1.90 -B7K C1 C2 C4 105.990 1.50 -B7K N6 C20 C10 109.598 1.50 -B7K N6 C20 H14 123.752 1.83 -B7K C10 C20 H14 126.651 3.00 -B7K N2 C3 C2 178.257 1.50 -B7K C2 C4 N3 110.501 1.50 -B7K C2 C4 H15 125.756 2.15 -B7K N3 C4 H15 123.743 1.55 -B7K C9 C5 C6 110.115 2.66 -B7K C9 C5 C 112.879 3.00 -B7K C9 C5 H16 108.678 1.50 -B7K C6 C5 C 110.115 2.66 -B7K C6 C5 H16 107.075 1.50 -B7K C C5 H16 107.251 2.05 -B7K C7 C6 C5 111.796 1.50 -B7K C7 C6 C8 110.261 1.50 -B7K C7 C6 H17 107.057 1.50 -B7K C5 C6 C8 111.796 1.50 -B7K C5 C6 H17 107.041 1.50 -B7K C8 C6 H17 107.057 1.50 -B7K C6 C7 H18 109.666 1.50 -B7K C6 C7 H19 109.666 1.50 -B7K C6 C7 H20 109.666 1.50 -B7K H18 C7 H19 109.356 1.50 -B7K H18 C7 H20 109.356 1.50 -B7K H19 C7 H20 109.356 1.50 -B7K C6 C8 H21 109.666 1.50 -B7K C6 C8 H22 109.666 1.50 -B7K C6 C8 H23 109.666 1.50 -B7K H21 C8 H22 109.356 1.50 -B7K H21 C8 H23 109.356 1.50 -B7K H22 C8 H23 109.356 1.50 -B7K C10 C9 N1 116.609 2.10 -B7K C10 C9 C5 119.283 1.50 -B7K N1 C9 C5 124.109 3.00 -B7K C9 N1 C1 112.140 1.50 -B7K N N3 C4 104.585 1.50 -B7K C12 N4 N6 121.736 1.50 -B7K C12 N4 C11 128.062 2.79 -B7K N6 N4 C11 110.202 1.77 -B7K C15 N5 C14 123.072 3.00 -B7K C15 N5 C18 123.072 3.00 -B7K C14 N5 C18 113.857 1.50 -B7K N4 N6 C20 106.323 1.50 +B7K C1 N C 124.508 3.00 +B7K C1 N N3 108.921 2.28 +B7K C N N3 126.571 3.00 +B7K C5 C N 116.165 2.88 +B7K C5 C O 121.390 3.00 +B7K N C O 122.445 1.60 +B7K N1 C1 C2 127.572 3.00 +B7K N1 C1 N 124.795 3.00 +B7K C2 C1 N 107.633 1.50 +B7K C20 C10 C11 107.887 3.00 +B7K C20 C10 C9 124.078 1.50 +B7K C11 C10 C9 128.034 3.00 +B7K N4 C11 C10 107.702 3.00 +B7K N4 C11 H1 126.785 1.50 +B7K C10 C11 H1 125.514 1.50 +B7K C13 C12 C19 111.698 1.50 +B7K C13 C12 N4 110.683 1.50 +B7K C13 C12 H2 107.647 1.65 +B7K C19 C12 N4 110.683 1.50 +B7K C19 C12 H2 107.647 1.65 +B7K N4 C12 H2 107.465 1.56 +B7K C12 C13 C14 110.747 1.50 +B7K C12 C13 H3 109.553 1.50 +B7K C12 C13 H4 109.553 1.50 +B7K C14 C13 H3 109.487 1.50 +B7K C14 C13 H4 109.487 1.50 +B7K H3 C13 H4 108.052 1.50 +B7K C13 C14 N5 110.432 1.50 +B7K C13 C14 H5 109.464 1.50 +B7K C13 C14 H6 109.464 1.50 +B7K N5 C14 H5 109.511 1.50 +B7K N5 C14 H6 109.511 1.50 +B7K H5 C14 H6 108.220 1.50 +B7K C16 C15 O1 120.843 1.50 +B7K C16 C15 N5 118.118 1.50 +B7K O1 C15 N5 121.039 1.50 +B7K C17 C16 C15 120.938 1.58 +B7K C17 C16 H7 119.532 1.50 +B7K C15 C16 H7 119.530 1.50 +B7K C16 C17 H8 120.433 3.00 +B7K C16 C17 H9 120.433 3.00 +B7K H8 C17 H9 119.133 3.00 +B7K C19 C18 N5 110.432 1.50 +B7K C19 C18 H10 109.464 1.50 +B7K C19 C18 H11 109.464 1.50 +B7K N5 C18 H10 109.511 1.50 +B7K N5 C18 H11 109.511 1.50 +B7K H10 C18 H11 108.220 1.50 +B7K C12 C19 C18 110.747 1.50 +B7K C12 C19 H12 109.553 1.50 +B7K C12 C19 H13 109.553 1.50 +B7K C18 C19 H12 109.487 1.50 +B7K C18 C19 H13 109.487 1.50 +B7K H12 C19 H13 108.052 1.50 +B7K C3 C2 C1 125.493 3.00 +B7K C3 C2 C4 127.013 3.00 +B7K C1 C2 C4 107.494 3.00 +B7K N6 C20 C10 109.464 3.00 +B7K N6 C20 H14 124.484 3.00 +B7K C10 C20 H14 126.052 3.00 +B7K N2 C3 C2 180.000 3.00 +B7K C2 C4 N3 109.593 3.00 +B7K C2 C4 H15 125.526 3.00 +B7K N3 C4 H15 124.881 1.50 +B7K C9 C5 C6 109.982 3.00 +B7K C9 C5 C 112.717 3.00 +B7K C9 C5 H16 108.669 3.00 +B7K C6 C5 C 113.306 1.50 +B7K C6 C5 H16 104.336 3.00 +B7K C C5 H16 107.442 3.00 +B7K C7 C6 C5 112.227 2.12 +B7K C7 C6 C8 110.113 1.50 +B7K C7 C6 H17 107.080 1.50 +B7K C5 C6 C8 112.227 2.12 +B7K C5 C6 H17 109.275 3.00 +B7K C8 C6 H17 107.080 1.50 +B7K C6 C7 H18 109.624 1.50 +B7K C6 C7 H19 109.624 1.50 +B7K C6 C7 H20 109.624 1.50 +B7K H18 C7 H19 109.348 1.81 +B7K H18 C7 H20 109.348 1.81 +B7K H19 C7 H20 109.348 1.81 +B7K C6 C8 H21 109.624 1.50 +B7K C6 C8 H22 109.624 1.50 +B7K C6 C8 H23 109.624 1.50 +B7K H21 C8 H22 109.348 1.81 +B7K H21 C8 H23 109.348 1.81 +B7K H22 C8 H23 109.348 1.81 +B7K C10 C9 N1 117.891 1.50 +B7K C10 C9 C5 118.312 3.00 +B7K N1 C9 C5 123.797 3.00 +B7K C9 N1 C1 113.012 3.00 +B7K N N3 C4 106.359 3.00 +B7K C12 N4 N6 119.980 1.50 +B7K C12 N4 C11 129.917 1.71 +B7K N6 N4 C11 110.103 2.23 +B7K C15 N5 C14 123.177 3.00 +B7K C15 N5 C18 123.177 3.00 +B7K C14 N5 C18 113.646 1.50 +B7K N4 N6 C20 104.844 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -257,36 +317,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B7K sp2_sp2_23 O C N C1 180.000 5.0 2 -B7K const_31 C1 N N3 C4 0.000 10.0 2 -B7K const_13 N1 C1 N C 0.000 10.0 2 -B7K sp2_sp2_5 C15 C16 C17 H8 180.000 5.0 2 -B7K sp3_sp3_19 N5 C18 C19 C12 60.000 10.0 3 -B7K sp2_sp3_10 C15 N5 C18 C19 180.000 10.0 6 -B7K other_tor_1 N2 C3 C2 C1 90.000 10.0 1 -B7K const_23 C3 C2 C4 N3 180.000 10.0 2 -B7K const_sp2_sp2_5 C10 C20 N6 N4 0.000 5.0 2 -B7K const_25 C2 C4 N3 N 0.000 10.0 2 -B7K sp3_sp3_47 C9 C5 C6 C7 -60.000 10.0 3 -B7K sp2_sp3_17 C10 C9 C5 C6 -60.000 10.0 6 -B7K sp3_sp3_40 C8 C6 C7 H18 60.000 10.0 3 -B7K sp3_sp3_55 C7 C6 C8 H21 180.000 10.0 3 -B7K sp2_sp3_23 O C C5 C6 -60.000 10.0 6 -B7K sp2_sp2_4 C10 C9 N1 C1 180.000 5.0 2 -B7K const_sp2_sp2_8 C12 N4 N6 C20 180.000 5.0 2 -B7K const_20 N1 C1 C2 C3 0.000 10.0 2 -B7K sp2_sp2_2 C2 C1 N1 C9 180.000 5.0 2 -B7K const_sp2_sp2_1 C11 C10 C20 N6 0.000 5.0 2 -B7K sp2_sp2_18 C20 C10 C9 N1 0.000 5.0 2 -B7K const_27 C20 C10 C11 N4 0.000 10.0 2 -B7K const_10 C10 C11 N4 C12 180.000 10.0 2 -B7K sp3_sp3_28 C13 C12 C19 C18 180.000 10.0 3 -B7K sp2_sp3_26 N6 N4 C12 C13 -90.000 10.0 6 -B7K sp3_sp3_1 C19 C12 C13 C14 60.000 10.0 3 -B7K sp3_sp3_10 C12 C13 C14 N5 -60.000 10.0 3 -B7K sp2_sp3_4 C15 N5 C14 C13 180.000 10.0 6 -B7K sp2_sp2_11 O1 C15 C16 C17 0.000 5.0 2 -B7K sp2_sp2_13 C16 C15 N5 C14 180.000 5.0 2 +B7K sp2_sp2_1 O C N C1 180.000 5.0 1 +B7K const_0 C1 N N3 C4 0.000 0.0 1 +B7K const_1 N1 C1 N C 0.000 0.0 1 +B7K sp2_sp2_2 C15 C16 C17 H8 180.000 5.0 2 +B7K sp3_sp3_1 N5 C18 C19 C12 60.000 10.0 3 +B7K sp2_sp3_1 C15 N5 C18 C19 180.000 20.0 6 +B7K const_2 C3 C2 C4 N3 180.000 0.0 1 +B7K const_3 C10 C20 N6 N4 0.000 0.0 1 +B7K const_4 C2 C4 N3 N 0.000 0.0 1 +B7K sp3_sp3_2 C9 C5 C6 C7 -60.000 10.0 3 +B7K sp2_sp3_2 C10 C9 C5 C6 -60.000 20.0 6 +B7K sp3_sp3_3 C8 C6 C7 H18 60.000 10.0 3 +B7K sp3_sp3_4 C7 C6 C8 H21 180.000 10.0 3 +B7K sp2_sp3_3 O C C5 C6 -60.000 20.0 6 +B7K sp2_sp2_3 C10 C9 N1 C1 180.000 5.0 1 +B7K const_5 C12 N4 N6 C20 180.000 0.0 1 +B7K const_6 N1 C1 C2 C3 0.000 0.0 1 +B7K sp2_sp2_4 C2 C1 N1 C9 180.000 5.0 1 +B7K const_7 C11 C10 C20 N6 0.000 0.0 1 +B7K sp2_sp2_5 C20 C10 C9 N1 0.000 5.0 2 +B7K const_8 C20 C10 C11 N4 0.000 0.0 1 +B7K const_9 C10 C11 N4 C12 180.000 0.0 1 +B7K sp3_sp3_5 C13 C12 C19 C18 180.000 10.0 3 +B7K sp2_sp3_4 N6 N4 C12 C13 -90.000 20.0 6 +B7K sp3_sp3_6 C19 C12 C13 C14 60.000 10.0 3 +B7K sp3_sp3_7 C12 C13 C14 N5 -60.000 10.0 3 +B7K sp2_sp3_5 C15 N5 C14 C13 180.000 20.0 6 +B7K sp2_sp2_6 O1 C15 C16 C17 0.000 5.0 2 +B7K sp2_sp2_7 C16 C15 N5 C14 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -295,74 +355,105 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -B7K chir_1 C12 N4 C13 C19 both -B7K chir_2 C5 C C9 C6 negative -B7K chir_3 C6 C5 C7 C8 both +B7K chir_1 C5 C C9 C6 negative +B7K chir_2 C12 N4 C13 C19 both +B7K chir_3 C6 C5 C7 C8 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -B7K plan-1 C 0.020 -B7K plan-1 C1 0.020 -B7K plan-1 C2 0.020 -B7K plan-1 C3 0.020 -B7K plan-1 C4 0.020 -B7K plan-1 H15 0.020 -B7K plan-1 N 0.020 -B7K plan-1 N1 0.020 -B7K plan-1 N3 0.020 -B7K plan-2 C10 0.020 -B7K plan-2 C11 0.020 -B7K plan-2 C12 0.020 -B7K plan-2 C20 0.020 -B7K plan-2 C9 0.020 -B7K plan-2 H1 0.020 -B7K plan-2 H14 0.020 -B7K plan-2 N4 0.020 -B7K plan-2 N6 0.020 -B7K plan-3 C 0.020 -B7K plan-3 C5 0.020 -B7K plan-3 N 0.020 -B7K plan-3 O 0.020 -B7K plan-4 C15 0.020 -B7K plan-4 C16 0.020 -B7K plan-4 N5 0.020 -B7K plan-4 O1 0.020 -B7K plan-5 C15 0.020 -B7K plan-5 C16 0.020 -B7K plan-5 C17 0.020 -B7K plan-5 H7 0.020 -B7K plan-6 C16 0.020 -B7K plan-6 C17 0.020 -B7K plan-6 H8 0.020 -B7K plan-6 H9 0.020 -B7K plan-7 C10 0.020 -B7K plan-7 C5 0.020 -B7K plan-7 C9 0.020 -B7K plan-7 N1 0.020 -B7K plan-8 C14 0.020 -B7K plan-8 C15 0.020 -B7K plan-8 C18 0.020 -B7K plan-8 N5 0.020 +B7K plan-1 C 0.020 +B7K plan-1 C1 0.020 +B7K plan-1 C2 0.020 +B7K plan-1 C3 0.020 +B7K plan-1 C4 0.020 +B7K plan-1 H15 0.020 +B7K plan-1 N 0.020 +B7K plan-1 N1 0.020 +B7K plan-1 N3 0.020 +B7K plan-2 C10 0.020 +B7K plan-2 C11 0.020 +B7K plan-2 C12 0.020 +B7K plan-2 C20 0.020 +B7K plan-2 C9 0.020 +B7K plan-2 H1 0.020 +B7K plan-2 H14 0.020 +B7K plan-2 N4 0.020 +B7K plan-2 N6 0.020 +B7K plan-3 C 0.020 +B7K plan-3 C5 0.020 +B7K plan-3 N 0.020 +B7K plan-3 O 0.020 +B7K plan-4 C15 0.020 +B7K plan-4 C16 0.020 +B7K plan-4 N5 0.020 +B7K plan-4 O1 0.020 +B7K plan-5 C15 0.020 +B7K plan-5 C16 0.020 +B7K plan-5 C17 0.020 +B7K plan-5 H7 0.020 +B7K plan-6 C16 0.020 +B7K plan-6 C17 0.020 +B7K plan-6 H8 0.020 +B7K plan-6 H9 0.020 +B7K plan-7 C10 0.020 +B7K plan-7 C5 0.020 +B7K plan-7 C9 0.020 +B7K plan-7 N1 0.020 +B7K plan-8 C14 0.020 +B7K plan-8 C15 0.020 +B7K plan-8 C18 0.020 +B7K plan-8 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B7K ring-1 N YES +B7K ring-1 C1 YES +B7K ring-1 C2 YES +B7K ring-1 C4 YES +B7K ring-1 N3 YES +B7K ring-2 N NO +B7K ring-2 C NO +B7K ring-2 C1 NO +B7K ring-2 C5 NO +B7K ring-2 C9 NO +B7K ring-2 N1 NO +B7K ring-3 C12 NO +B7K ring-3 C13 NO +B7K ring-3 C14 NO +B7K ring-3 C18 NO +B7K ring-3 C19 NO +B7K ring-3 N5 NO +B7K ring-4 C10 YES +B7K ring-4 C11 YES +B7K ring-4 C20 YES +B7K ring-4 N4 YES +B7K ring-4 N6 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -B7K InChI InChI 1.03 InChI=1S/C21H23N7O2/c1-4-17(29)26-7-5-16(6-8-26)27-12-15(11-23-27)19-18(13(2)3)21(30)28-20(25-19)14(9-22)10-24-28/h4,10-13,16,18H,1,5-8H2,2-3H3/t18-/m0/s1 -B7K InChIKey InChI 1.03 KGLWYCXNVRPKIE-SFHVURJKSA-N -B7K SMILES_CANONICAL CACTVS 3.385 CC(C)[C@@H]1C(=O)n2ncc(C#N)c2N=C1c3cnn(c3)C4CCN(CC4)C(=O)C=C -B7K SMILES CACTVS 3.385 CC(C)[CH]1C(=O)n2ncc(C#N)c2N=C1c3cnn(c3)C4CCN(CC4)C(=O)C=C -B7K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC(C)C1C(=Nc2c(cnn2C1=O)C#N)c3cnn(c3)C4CCN(CC4)C(=O)C=C -B7K SMILES "OpenEye OEToolkits" 2.0.6 CC(C)C1C(=Nc2c(cnn2C1=O)C#N)c3cnn(c3)C4CCN(CC4)C(=O)C=C +B7K InChI InChI 1.03 "InChI=1S/C21H23N7O2/c1-4-17(29)26-7-5-16(6-8-26)27-12-15(11-23-27)19-18(13(2)3)21(30)28-20(25-19)14(9-22)10-24-28/h4,10-13,16,18H,1,5-8H2,2-3H3/t18-/m0/s1" +B7K InChIKey InChI 1.03 KGLWYCXNVRPKIE-SFHVURJKSA-N +B7K SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@@H]1C(=O)n2ncc(C#N)c2N=C1c3cnn(c3)C4CCN(CC4)C(=O)C=C" +B7K SMILES CACTVS 3.385 "CC(C)[CH]1C(=O)n2ncc(C#N)c2N=C1c3cnn(c3)C4CCN(CC4)C(=O)C=C" +B7K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C1C(=Nc2c(cnn2C1=O)C#N)c3cnn(c3)C4CCN(CC4)C(=O)C=C" +B7K SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)C1C(=Nc2c(cnn2C1=O)C#N)c3cnn(c3)C4CCN(CC4)C(=O)C=C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -B7K acedrg 243 "dictionary generator" -B7K acedrg_database 11 "data source" -B7K rdkit 2017.03.2 "Chemoinformatics tool" -B7K refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B7K acedrg 326 "dictionary generator" +B7K acedrg_database 12 "data source" +B7K rdkit 2023.03.3 "Chemoinformatics tool" +B7K servalcat 0.4.120 'optimization tool' diff --git a/b/B7Q.cif b/b/B7Q.cif index 543ea53c2..68553d469 100644 --- a/b/B7Q.cif +++ b/b/B7Q.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,136 +7,195 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -B7Q B7Q 5-[1-[1-(2-chloranylethanoyl)piperidin-4-yl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile NON-POLYMER 52 30 . -# +B7Q B7Q "5-[1-[1-(2-chloranylethanoyl)piperidin-4-yl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile" NON-POLYMER 52 30 . + data_comp_B7Q -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B7Q N N NT 0 88.849 64.869 14.372 -B7Q C C CR6 0 89.585 63.714 14.563 -B7Q O O O 0 90.516 63.749 15.367 -B7Q C1 C CR56 0 87.811 64.890 13.491 -B7Q C10 C CR5 0 87.705 61.483 12.092 -B7Q C11 C CR15 0 86.418 60.980 12.045 -B7Q C12 C CH1 0 85.275 59.140 10.706 -B7Q C13 C CH2 0 84.775 58.263 11.850 -B7Q C14 C CH2 0 83.563 57.458 11.414 -B7Q C15 C C 0 81.305 58.477 11.553 -B7Q C16 C CH2 0 80.466 59.718 11.285 -B7Q C17 C CH2 0 82.962 59.123 9.754 -B7Q C18 C CH2 0 84.148 59.991 10.128 -B7Q C19 C CR15 0 88.432 60.757 11.131 -B7Q C2 C CR5 0 87.298 66.182 13.544 -B7Q C3 C CSP 0 86.203 66.692 12.799 -B7Q C4 C CR15 0 88.084 66.855 14.474 -B7Q C5 C CR6 0 89.252 62.531 13.836 -B7Q C6 C CH1 0 90.070 61.253 14.042 -B7Q C7 C CH3 0 90.129 60.812 15.508 -B7Q C8 C CH3 0 91.473 61.368 13.437 -B7Q C9 C CR6 0 88.171 62.595 12.932 -B7Q N1 N NR6 0 87.477 63.773 12.780 -B7Q N2 N NSP 0 85.330 67.124 12.189 -B7Q N3 N NRD5 0 89.024 66.077 14.983 -B7Q N4 N NR5 0 86.406 59.988 11.127 -B7Q N5 N NR6 0 82.505 58.355 10.924 -B7Q N6 N NRD5 0 87.650 59.852 10.564 -B7Q O1 O O 0 80.859 57.603 12.286 -B7Q CL CL CL 0 79.214 59.938 12.517 -B7Q H1 H H 0 85.688 61.270 12.565 -B7Q H2 H H 0 85.608 58.553 9.996 -B7Q H3 H H 0 85.484 57.662 12.127 -B7Q H4 H H 0 84.539 58.824 12.605 -B7Q H5 H H 0 83.239 56.924 12.171 -B7Q H6 H H 0 83.824 56.840 10.696 -B7Q H7 H H 0 80.043 59.643 10.417 -B7Q H8 H H 0 81.036 60.501 11.279 -B7Q H9 H H 0 83.229 58.500 9.044 -B7Q H10 H H 0 82.239 59.685 9.406 -B7Q H11 H H 0 84.471 60.459 9.342 -B7Q H12 H H 0 83.874 60.651 10.783 -B7Q H13 H H 0 89.342 60.862 10.924 -B7Q H14 H H 0 87.971 67.758 14.721 -B7Q H16 H H 0 89.614 60.521 13.558 -B7Q H17 H H 0 89.321 61.098 15.968 -B7Q H18 H H 0 90.903 61.207 15.947 -B7Q H19 H H 0 90.196 59.843 15.552 -B7Q H20 H H 0 91.554 62.205 12.946 -B7Q H21 H H 0 91.621 60.625 12.826 -B7Q H22 H H 0 92.148 61.343 14.137 -B7Q H15 H H 0 86.797 63.809 12.210 +B7Q N N1 N NH0 0 89.025 64.879 14.207 +B7Q C C1 C CR6 0 89.940 63.860 14.188 +B7Q O O1 O O 0 91.084 64.109 14.616 +B7Q C1 C2 C CR56 0 87.770 64.726 13.689 +B7Q C10 C3 C CR5 0 87.727 61.347 12.207 +B7Q C11 C4 C CR15 0 86.415 60.935 12.076 +B7Q C12 C5 C CH1 0 85.241 59.049 10.789 +B7Q C13 C6 C CH2 0 84.585 58.283 11.952 +B7Q C14 C7 C CH2 0 83.311 57.568 11.509 +B7Q C15 C8 C C 0 81.124 58.715 11.370 +B7Q C16 C9 C CH2 0 80.167 59.746 10.778 +B7Q C17 C10 C CH2 0 82.973 59.131 9.653 +B7Q C18 C11 C CH2 0 84.231 59.917 10.013 +B7Q C19 C12 C CR15 0 88.444 60.402 11.461 +B7Q C2 C13 C CR5 0 87.094 65.947 13.883 +B7Q C3 C14 C CSP 0 85.761 66.232 13.481 +B7Q C4 C15 C CR15 0 87.963 66.777 14.523 +B7Q C5 C16 C CR6 0 89.550 62.532 13.769 +B7Q C6 C17 C CH1 0 90.398 61.293 14.064 +B7Q C7 C18 C CH3 0 90.672 61.077 15.568 +B7Q C8 C19 C CH3 0 91.702 61.253 13.243 +B7Q C9 C20 C CR6 0 88.304 62.460 13.005 +B7Q N1 N2 N NH1 0 87.406 63.554 13.100 +B7Q N2 N3 N NSP 0 84.690 66.463 13.156 +B7Q N3 N4 N N20 0 89.130 66.152 14.734 +B7Q N4 N5 N NH0 0 86.383 59.852 11.263 +B7Q N5 N6 N NH0 0 82.372 58.506 10.854 +B7Q N6 N7 N N20 0 87.640 59.522 10.880 +B7Q O1 O2 O O 0 80.681 58.086 12.326 +B7Q CL CL1 CL CL 0 78.658 59.862 11.696 +B7Q H1 H1 H H 0 85.670 61.359 12.468 +B7Q H2 H2 H H 0 85.594 58.382 10.163 +B7Q H3 H3 H H 0 84.369 58.911 12.674 +B7Q H4 H4 H H 0 85.220 57.624 12.306 +B7Q H5 H5 H H 0 83.544 56.844 10.883 +B7Q H6 H6 H H 0 82.890 57.155 12.296 +B7Q H7 H7 H H 0 79.955 59.503 9.863 +B7Q H8 H8 H H 0 80.592 60.618 10.772 +B7Q H9 H9 H H 0 83.201 58.433 8.997 +B7Q H10 H10 H H 0 82.331 59.740 9.226 +B7Q H11 H11 H H 0 83.981 60.693 10.558 +B7Q H12 H12 H H 0 84.652 60.249 9.192 +B7Q H13 H13 H H 0 89.377 60.396 11.337 +B7Q H14 H14 H H 0 87.771 67.666 14.784 +B7Q H16 H16 H H 0 89.867 60.513 13.777 +B7Q H17 H17 H H 0 89.836 61.129 16.060 +B7Q H18 H18 H H 0 91.279 61.762 15.896 +B7Q H19 H19 H H 0 91.070 60.201 15.708 +B7Q H20 H20 H H 0 92.131 60.386 13.345 +B7Q H21 H21 H H 0 92.308 61.950 13.549 +B7Q H22 H22 H H 0 91.499 61.399 12.303 +B7Q H15 H15 H H 0 86.599 63.476 12.758 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B7Q N N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]O){1|C<2>,1|C<3>,1|C<4>,2|H<1>} +B7Q C C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]C)(O){1|N<3>,3|C<3>} +B7Q O O(C[6]N[5a,6]C[6]) +B7Q C1 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]H){1|H<1>,1|O<1>,2|C<3>} +B7Q C10 C[5a](C[6]C[6]N[6])(C[5a]N[5a]H)2{1|H<1>,2|C<3>,2|C<4>} +B7Q C11 C[5a](C[5a]C[5a]C[6])(N[5a]N[5a]C[6])(H){1|C<3>,1|N<3>,2|C<4>,2|H<1>} +B7Q C12 C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)2(H){1|N<3>,2|C<3>,5|H<1>} +B7Q C13 C[6](C[6]N[5a]C[6]H)(C[6]N[6]HH)(H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>} +B7Q C14 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +B7Q C15 C(N[6]C[6]2)(CClHH)(O) +B7Q C16 C(CN[6]O)(Cl)(H)2 +B7Q C17 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +B7Q C18 C[6](C[6]N[5a]C[6]H)(C[6]N[6]HH)(H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>} +B7Q C19 C[5a](C[5a]C[5a]C[6])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>} +B7Q C2 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)(CN){1|H<1>,2|C<3>} +B7Q C3 C(C[5a]C[5a,6]C[5a])(N) +B7Q C4 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(H){1|C<3>,1|N<3>} +B7Q C5 C[6](C[6]C[5a]N[6])(C[6]N[5a,6]O)(CCCH){1|H<1>,1|N<2>,3|C<3>} +B7Q C6 C(C[6]C[6]2)(CH3)2(H) +B7Q C7 C(CC[6]CH)(H)3 +B7Q C8 C(CC[6]CH)(H)3 +B7Q C9 C[6](N[6]C[5a,6]H)(C[5a]C[5a]2)(C[6]C[6]C){1|C<3>,1|N<2>,1|O<1>,2|H<1>,2|N<3>} +B7Q N1 N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5a]C[6])(H){1|C<2>,1|C<4>,1|N<2>,4|C<3>} +B7Q N2 N(CC[5a]) +B7Q N3 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|C<3>,1|N<3>,1|O<1>} +B7Q N4 N[5a](C[5a]C[5a]H)(C[6]C[6]2H)(N[5a]C[5a]){1|C<3>,2|C<4>,5|H<1>} +B7Q N5 N[6](C[6]C[6]HH)2(CCO){1|C<4>,4|H<1>} +B7Q N6 N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>} +B7Q O1 O(CN[6]C) +B7Q CL Cl(CCHH) +B7Q H1 H(C[5a]C[5a]N[5a]) +B7Q H2 H(C[6]N[5a]C[6]2) +B7Q H3 H(C[6]C[6]2H) +B7Q H4 H(C[6]C[6]2H) +B7Q H5 H(C[6]C[6]N[6]H) +B7Q H6 H(C[6]C[6]N[6]H) +B7Q H7 H(CClCH) +B7Q H8 H(CClCH) +B7Q H9 H(C[6]C[6]N[6]H) +B7Q H10 H(C[6]C[6]N[6]H) +B7Q H11 H(C[6]C[6]2H) +B7Q H12 H(C[6]C[6]2H) +B7Q H13 H(C[5a]C[5a]N[5a]) +B7Q H14 H(C[5a]C[5a]N[5a]) +B7Q H16 H(CC[6]CC) +B7Q H17 H(CCHH) +B7Q H18 H(CCHH) +B7Q H19 H(CCHH) +B7Q H20 H(CCHH) +B7Q H21 H(CCHH) +B7Q H22 H(CCHH) +B7Q H15 H(N[6]C[5a,6]C[6]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B7Q C17 C18 SINGLE n 1.515 0.0108 1.515 0.0108 -B7Q C17 N5 SINGLE n 1.465 0.0108 1.465 0.0108 -B7Q C12 C18 SINGLE n 1.524 0.0100 1.524 0.0100 -B7Q C15 C16 SINGLE n 1.518 0.0100 1.518 0.0100 -B7Q C16 CL SINGLE n 1.769 0.0111 1.769 0.0111 -B7Q C15 N5 SINGLE n 1.350 0.0105 1.350 0.0105 -B7Q C14 N5 SINGLE n 1.465 0.0108 1.465 0.0108 -B7Q C12 N4 SINGLE n 1.473 0.0100 1.473 0.0100 -B7Q C12 C13 SINGLE n 1.524 0.0100 1.524 0.0100 -B7Q N4 N6 SINGLE y 1.370 0.0137 1.370 0.0137 -B7Q C19 N6 DOUBLE y 1.323 0.0100 1.323 0.0100 -B7Q C15 O1 DOUBLE n 1.224 0.0100 1.224 0.0100 -B7Q C13 C14 SINGLE n 1.515 0.0108 1.515 0.0108 -B7Q C11 N4 SINGLE y 1.350 0.0200 1.350 0.0200 -B7Q C10 C19 SINGLE y 1.406 0.0135 1.406 0.0135 -B7Q C3 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -B7Q C10 C11 DOUBLE y 1.383 0.0180 1.383 0.0180 -B7Q C10 C9 SINGLE n 1.464 0.0105 1.464 0.0105 -B7Q C2 C3 SINGLE n 1.420 0.0100 1.420 0.0100 -B7Q C9 N1 SINGLE y 1.356 0.0161 1.356 0.0161 -B7Q C1 N1 SINGLE y 1.361 0.0200 1.361 0.0200 -B7Q C6 C8 SINGLE n 1.526 0.0116 1.526 0.0116 -B7Q C5 C9 DOUBLE y 1.390 0.0122 1.390 0.0122 -B7Q C1 C2 DOUBLE y 1.403 0.0200 1.403 0.0200 -B7Q N C1 SINGLE y 1.396 0.0200 1.396 0.0200 -B7Q C2 C4 SINGLE y 1.371 0.0200 1.371 0.0200 -B7Q C5 C6 SINGLE n 1.522 0.0100 1.522 0.0100 -B7Q C C5 SINGLE y 1.391 0.0200 1.391 0.0200 -B7Q C6 C7 SINGLE n 1.526 0.0116 1.526 0.0116 -B7Q N C SINGLE y 1.379 0.0122 1.379 0.0122 -B7Q N N3 SINGLE y 1.366 0.0181 1.366 0.0181 -B7Q C O DOUBLE n 1.228 0.0150 1.228 0.0150 -B7Q C4 N3 DOUBLE y 1.315 0.0104 1.315 0.0104 -B7Q C11 H1 SINGLE n 1.082 0.0130 0.942 0.0200 -B7Q C12 H2 SINGLE n 1.089 0.0100 0.980 0.0153 -B7Q C13 H3 SINGLE n 1.089 0.0100 0.970 0.0117 -B7Q C13 H4 SINGLE n 1.089 0.0100 0.970 0.0117 -B7Q C14 H5 SINGLE n 1.089 0.0100 0.982 0.0134 -B7Q C14 H6 SINGLE n 1.089 0.0100 0.982 0.0134 -B7Q C16 H7 SINGLE n 1.089 0.0100 0.969 0.0119 -B7Q C16 H8 SINGLE n 1.089 0.0100 0.969 0.0119 -B7Q C17 H9 SINGLE n 1.089 0.0100 0.982 0.0134 -B7Q C17 H10 SINGLE n 1.089 0.0100 0.982 0.0134 -B7Q C18 H11 SINGLE n 1.089 0.0100 0.970 0.0117 -B7Q C18 H12 SINGLE n 1.089 0.0100 0.970 0.0117 -B7Q C19 H13 SINGLE n 1.082 0.0130 0.939 0.0167 -B7Q C4 H14 SINGLE n 1.082 0.0130 0.943 0.0179 -B7Q C6 H16 SINGLE n 1.089 0.0100 0.993 0.0147 -B7Q C7 H17 SINGLE n 1.089 0.0100 0.973 0.0141 -B7Q C7 H18 SINGLE n 1.089 0.0100 0.973 0.0141 -B7Q C7 H19 SINGLE n 1.089 0.0100 0.973 0.0141 -B7Q C8 H20 SINGLE n 1.089 0.0100 0.973 0.0141 -B7Q C8 H21 SINGLE n 1.089 0.0100 0.973 0.0141 -B7Q C8 H22 SINGLE n 1.089 0.0100 0.973 0.0141 -B7Q N1 H15 SINGLE n 1.016 0.0100 0.886 0.0200 +B7Q C17 C18 SINGLE n 1.521 0.0100 1.521 0.0100 +B7Q C17 N5 SINGLE n 1.465 0.0100 1.465 0.0100 +B7Q C12 C18 SINGLE n 1.528 0.0132 1.528 0.0132 +B7Q C15 C16 SINGLE n 1.518 0.0100 1.518 0.0100 +B7Q C16 CL SINGLE n 1.769 0.0109 1.769 0.0109 +B7Q C15 N5 SINGLE n 1.349 0.0100 1.349 0.0100 +B7Q C14 N5 SINGLE n 1.465 0.0100 1.465 0.0100 +B7Q C12 N4 SINGLE n 1.470 0.0100 1.470 0.0100 +B7Q C12 C13 SINGLE n 1.528 0.0132 1.528 0.0132 +B7Q N4 N6 SINGLE y 1.353 0.0111 1.353 0.0111 +B7Q C19 N6 DOUBLE y 1.325 0.0100 1.325 0.0100 +B7Q C15 O1 DOUBLE n 1.224 0.0100 1.224 0.0100 +B7Q C13 C14 SINGLE n 1.521 0.0100 1.521 0.0100 +B7Q C11 N4 SINGLE y 1.347 0.0200 1.347 0.0200 +B7Q C10 C19 SINGLE y 1.393 0.0199 1.393 0.0199 +B7Q C3 N2 TRIPLE n 1.143 0.0100 1.143 0.0100 +B7Q C10 C11 DOUBLE y 1.379 0.0128 1.379 0.0128 +B7Q C10 C9 SINGLE n 1.474 0.0101 1.474 0.0101 +B7Q C2 C3 SINGLE n 1.421 0.0100 1.421 0.0100 +B7Q C9 N1 SINGLE n 1.386 0.0200 1.386 0.0200 +B7Q C1 N1 SINGLE n 1.362 0.0144 1.362 0.0144 +B7Q C6 C8 SINGLE n 1.521 0.0200 1.521 0.0200 +B7Q C5 C9 DOUBLE n 1.405 0.0200 1.405 0.0200 +B7Q C1 C2 DOUBLE y 1.413 0.0200 1.413 0.0200 +B7Q N C1 SINGLE y 1.377 0.0177 1.377 0.0177 +B7Q C2 C4 SINGLE y 1.361 0.0187 1.361 0.0187 +B7Q C5 C6 SINGLE n 1.517 0.0100 1.517 0.0100 +B7Q C C5 SINGLE n 1.391 0.0200 1.391 0.0200 +B7Q C6 C7 SINGLE n 1.521 0.0200 1.521 0.0200 +B7Q N C SINGLE n 1.361 0.0200 1.361 0.0200 +B7Q N N3 SINGLE y 1.380 0.0124 1.380 0.0124 +B7Q C O DOUBLE n 1.237 0.0200 1.237 0.0200 +B7Q C4 N3 DOUBLE y 1.336 0.0200 1.336 0.0200 +B7Q C11 H1 SINGLE n 1.085 0.0150 0.943 0.0131 +B7Q C12 H2 SINGLE n 1.092 0.0100 0.980 0.0121 +B7Q C13 H3 SINGLE n 1.092 0.0100 0.981 0.0130 +B7Q C13 H4 SINGLE n 1.092 0.0100 0.981 0.0130 +B7Q C14 H5 SINGLE n 1.092 0.0100 0.984 0.0100 +B7Q C14 H6 SINGLE n 1.092 0.0100 0.984 0.0100 +B7Q C16 H7 SINGLE n 1.092 0.0100 0.970 0.0140 +B7Q C16 H8 SINGLE n 1.092 0.0100 0.970 0.0140 +B7Q C17 H9 SINGLE n 1.092 0.0100 0.984 0.0100 +B7Q C17 H10 SINGLE n 1.092 0.0100 0.984 0.0100 +B7Q C18 H11 SINGLE n 1.092 0.0100 0.981 0.0130 +B7Q C18 H12 SINGLE n 1.092 0.0100 0.981 0.0130 +B7Q C19 H13 SINGLE n 1.085 0.0150 0.943 0.0200 +B7Q C4 H14 SINGLE n 1.085 0.0150 0.946 0.0200 +B7Q C6 H16 SINGLE n 1.092 0.0100 0.988 0.0127 +B7Q C7 H17 SINGLE n 1.092 0.0100 0.972 0.0148 +B7Q C7 H18 SINGLE n 1.092 0.0100 0.972 0.0148 +B7Q C7 H19 SINGLE n 1.092 0.0100 0.972 0.0148 +B7Q C8 H20 SINGLE n 1.092 0.0100 0.972 0.0148 +B7Q C8 H21 SINGLE n 1.092 0.0100 0.972 0.0148 +B7Q C8 H22 SINGLE n 1.092 0.0100 0.972 0.0148 +B7Q N1 H15 SINGLE n 1.013 0.0120 0.883 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -145,105 +203,106 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B7Q C1 N C 109.471 3.00 -B7Q C1 N N3 111.210 1.50 -B7Q C N N3 109.471 3.00 -B7Q C5 C N 119.723 3.00 -B7Q C5 C O 120.555 1.87 -B7Q N C O 119.723 3.00 -B7Q N1 C1 C2 131.422 1.93 -B7Q N1 C1 N 120.245 2.04 -B7Q C2 C1 N 108.350 1.50 -B7Q C19 C10 C11 106.252 1.50 -B7Q C19 C10 C9 127.737 2.68 -B7Q C11 C10 C9 126.011 2.57 -B7Q N4 C11 C10 107.625 2.30 -B7Q N4 C11 H1 126.224 2.11 -B7Q C10 C11 H1 126.151 1.50 -B7Q C18 C12 N4 110.689 1.50 -B7Q C18 C12 C13 111.315 1.50 -B7Q C18 C12 H2 108.308 1.50 -B7Q N4 C12 C13 110.689 1.50 -B7Q N4 C12 H2 106.872 1.51 -B7Q C13 C12 H2 108.308 1.50 -B7Q C12 C13 C14 110.698 1.50 -B7Q C12 C13 H3 109.174 1.50 -B7Q C12 C13 H4 109.174 1.50 -B7Q C14 C13 H3 109.539 1.50 -B7Q C14 C13 H4 109.539 1.50 -B7Q H3 C13 H4 108.129 1.50 -B7Q N5 C14 C13 110.373 1.50 -B7Q N5 C14 H5 109.413 1.50 -B7Q N5 C14 H6 109.413 1.50 -B7Q C13 C14 H5 109.489 1.50 -B7Q C13 C14 H6 109.489 1.50 -B7Q H5 C14 H6 108.159 1.50 -B7Q C16 C15 N5 117.188 1.53 -B7Q C16 C15 O1 120.396 1.64 -B7Q N5 C15 O1 122.416 1.50 -B7Q C15 C16 CL 111.142 1.50 -B7Q C15 C16 H7 109.602 1.50 -B7Q C15 C16 H8 109.602 1.50 -B7Q CL C16 H7 109.065 1.50 -B7Q CL C16 H8 109.065 1.50 -B7Q H7 C16 H8 108.363 1.50 -B7Q C18 C17 N5 110.373 1.50 -B7Q C18 C17 H9 109.489 1.50 -B7Q C18 C17 H10 109.489 1.50 -B7Q N5 C17 H9 109.413 1.50 -B7Q N5 C17 H10 109.413 1.50 -B7Q H9 C17 H10 108.159 1.50 -B7Q C17 C18 C12 110.698 1.50 -B7Q C17 C18 H11 109.539 1.50 -B7Q C17 C18 H12 109.539 1.50 -B7Q C12 C18 H11 109.174 1.50 -B7Q C12 C18 H12 109.174 1.50 -B7Q H11 C18 H12 108.129 1.50 -B7Q N6 C19 C10 109.598 1.50 -B7Q N6 C19 H13 123.752 1.83 -B7Q C10 C19 H13 126.651 3.00 -B7Q C3 C2 C1 126.382 2.25 -B7Q C3 C2 C4 127.628 1.90 -B7Q C1 C2 C4 105.990 1.50 -B7Q N2 C3 C2 178.257 1.50 -B7Q C2 C4 N3 110.501 1.50 -B7Q C2 C4 H14 125.756 2.15 -B7Q N3 C4 H14 123.743 1.55 -B7Q C9 C5 C6 120.796 1.50 -B7Q C9 C5 C 118.315 1.71 -B7Q C6 C5 C 120.890 2.33 -B7Q C8 C6 C5 111.900 1.60 -B7Q C8 C6 C7 110.146 1.50 -B7Q C8 C6 H16 107.585 1.50 -B7Q C5 C6 C7 111.900 1.60 -B7Q C5 C6 H16 107.346 1.50 -B7Q C7 C6 H16 107.585 1.50 -B7Q C6 C7 H17 109.488 1.50 -B7Q C6 C7 H18 109.488 1.50 -B7Q C6 C7 H19 109.488 1.50 -B7Q H17 C7 H18 109.356 1.50 -B7Q H17 C7 H19 109.356 1.50 -B7Q H18 C7 H19 109.356 1.50 -B7Q C6 C8 H20 109.488 1.50 -B7Q C6 C8 H21 109.488 1.50 -B7Q C6 C8 H22 109.488 1.50 -B7Q H20 C8 H21 109.356 1.50 -B7Q H20 C8 H22 109.356 1.50 -B7Q H21 C8 H22 109.356 1.50 -B7Q C10 C9 N1 118.871 1.83 -B7Q C10 C9 C5 121.787 2.33 -B7Q N1 C9 C5 119.343 1.50 -B7Q C9 N1 C1 119.400 2.03 -B7Q C9 N1 H15 119.229 2.36 -B7Q C1 N1 H15 121.372 3.00 -B7Q N N3 C4 104.585 1.50 -B7Q C12 N4 N6 121.736 1.50 -B7Q C12 N4 C11 128.062 2.79 -B7Q N6 N4 C11 110.202 1.77 -B7Q C17 N5 C15 123.243 3.00 -B7Q C17 N5 C14 113.515 1.50 -B7Q C15 N5 C14 123.243 3.00 -B7Q N4 N6 C19 106.323 1.50 +B7Q C1 N C 121.007 3.00 +B7Q C1 N N3 109.871 2.47 +B7Q C N N3 129.122 3.00 +B7Q C5 C N 120.098 3.00 +B7Q C5 C O 119.611 3.00 +B7Q N C O 120.291 1.60 +B7Q N1 C1 C2 132.229 3.00 +B7Q N1 C1 N 120.375 1.52 +B7Q C2 C1 N 107.396 1.50 +B7Q C19 C10 C11 107.887 3.00 +B7Q C19 C10 C9 122.700 2.28 +B7Q C11 C10 C9 129.413 3.00 +B7Q N4 C11 C10 107.702 3.00 +B7Q N4 C11 H1 126.785 1.50 +B7Q C10 C11 H1 125.514 1.50 +B7Q C18 C12 N4 110.683 1.50 +B7Q C18 C12 C13 111.698 1.50 +B7Q C18 C12 H2 107.647 1.65 +B7Q N4 C12 C13 110.683 1.50 +B7Q N4 C12 H2 107.465 1.56 +B7Q C13 C12 H2 107.647 1.65 +B7Q C12 C13 C14 110.747 1.50 +B7Q C12 C13 H3 109.553 1.50 +B7Q C12 C13 H4 109.553 1.50 +B7Q C14 C13 H3 109.487 1.50 +B7Q C14 C13 H4 109.487 1.50 +B7Q H3 C13 H4 108.052 1.50 +B7Q N5 C14 C13 110.432 1.50 +B7Q N5 C14 H5 109.511 1.50 +B7Q N5 C14 H6 109.511 1.50 +B7Q C13 C14 H5 109.464 1.50 +B7Q C13 C14 H6 109.464 1.50 +B7Q H5 C14 H6 108.220 1.50 +B7Q C16 C15 N5 117.491 1.75 +B7Q C16 C15 O1 119.934 2.68 +B7Q N5 C15 O1 122.575 1.50 +B7Q C15 C16 CL 111.142 1.50 +B7Q C15 C16 H7 109.602 1.50 +B7Q C15 C16 H8 109.602 1.50 +B7Q CL C16 H7 108.965 1.50 +B7Q CL C16 H8 108.965 1.50 +B7Q H7 C16 H8 108.503 1.50 +B7Q C18 C17 N5 110.432 1.50 +B7Q C18 C17 H9 109.464 1.50 +B7Q C18 C17 H10 109.464 1.50 +B7Q N5 C17 H9 109.511 1.50 +B7Q N5 C17 H10 109.511 1.50 +B7Q H9 C17 H10 108.220 1.50 +B7Q C17 C18 C12 110.747 1.50 +B7Q C17 C18 H11 109.487 1.50 +B7Q C17 C18 H12 109.487 1.50 +B7Q C12 C18 H11 109.553 1.50 +B7Q C12 C18 H12 109.553 1.50 +B7Q H11 C18 H12 108.052 1.50 +B7Q N6 C19 C10 109.464 3.00 +B7Q N6 C19 H13 124.484 3.00 +B7Q C10 C19 H13 126.052 3.00 +B7Q C3 C2 C1 125.612 3.00 +B7Q C3 C2 C4 127.132 3.00 +B7Q C1 C2 C4 107.256 3.00 +B7Q N2 C3 C2 180.000 3.00 +B7Q C2 C4 N3 109.356 3.00 +B7Q C2 C4 H14 125.644 3.00 +B7Q N3 C4 H14 125.000 1.50 +B7Q C9 C5 C6 120.839 1.74 +B7Q C9 C5 C 119.283 3.00 +B7Q C6 C5 C 119.878 3.00 +B7Q C8 C6 C5 112.135 1.80 +B7Q C8 C6 C7 110.182 1.50 +B7Q C8 C6 H16 107.500 1.50 +B7Q C5 C6 C7 112.135 1.80 +B7Q C5 C6 H16 107.066 1.50 +B7Q C7 C6 H16 107.500 1.50 +B7Q C6 C7 H17 109.610 1.50 +B7Q C6 C7 H18 109.610 1.50 +B7Q C6 C7 H19 109.610 1.50 +B7Q H17 C7 H18 109.348 1.81 +B7Q H17 C7 H19 109.348 1.81 +B7Q H18 C7 H19 109.348 1.81 +B7Q C6 C8 H20 109.610 1.50 +B7Q C6 C8 H21 109.610 1.50 +B7Q C6 C8 H22 109.610 1.50 +B7Q H20 C8 H21 109.348 1.81 +B7Q H20 C8 H22 109.348 1.81 +B7Q H21 C8 H22 109.348 1.81 +B7Q C10 C9 N1 117.554 3.00 +B7Q C10 C9 C5 122.876 3.00 +B7Q N1 C9 C5 119.571 1.71 +B7Q C9 N1 C1 119.666 2.68 +B7Q C9 N1 H15 119.186 3.00 +B7Q C1 N1 H15 121.148 1.50 +B7Q N N3 C4 106.121 3.00 +B7Q C12 N4 N6 119.980 1.50 +B7Q C12 N4 C11 129.917 1.71 +B7Q N6 N4 C11 110.103 2.23 +B7Q C17 N5 C15 123.195 3.00 +B7Q C17 N5 C14 113.609 1.50 +B7Q C15 N5 C14 123.195 3.00 +B7Q N4 N6 C19 104.844 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -254,35 +313,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B7Q sp2_sp2_27 O C N C1 180.000 5.0 2 -B7Q const_31 C1 N N3 C4 0.000 10.0 2 -B7Q const_13 N1 C1 N C 0.000 10.0 2 -B7Q sp3_sp3_10 N5 C17 C18 C12 -60.000 10.0 3 -B7Q sp2_sp3_4 C15 N5 C17 C18 180.000 10.0 6 -B7Q const_sp2_sp2_5 C10 C19 N6 N4 0.000 5.0 2 -B7Q other_tor_1 N2 C3 C2 C1 90.000 10.0 1 -B7Q const_23 C3 C2 C4 N3 180.000 10.0 2 -B7Q const_25 C2 C4 N3 N 0.000 10.0 2 -B7Q sp2_sp3_26 C9 C5 C6 C8 -90.000 10.0 6 -B7Q sp2_sp2_12 C6 C5 C9 C10 0.000 5.0 2 -B7Q sp3_sp3_46 C8 C6 C7 H17 180.000 10.0 3 -B7Q sp3_sp3_40 C7 C6 C8 H20 60.000 10.0 3 -B7Q sp2_sp2_16 O C C5 C6 0.000 5.0 2 -B7Q sp2_sp2_7 C10 C9 N1 C1 180.000 5.0 2 -B7Q const_sp2_sp2_8 C12 N4 N6 C19 180.000 5.0 2 -B7Q const_20 N1 C1 C2 C3 0.000 10.0 2 -B7Q sp2_sp2_3 C2 C1 N1 C9 180.000 5.0 2 -B7Q const_sp2_sp2_1 C11 C10 C19 N6 0.000 5.0 2 -B7Q sp2_sp2_21 C19 C10 C9 N1 180.000 5.0 2 -B7Q const_27 C19 C10 C11 N4 0.000 10.0 2 -B7Q const_10 C10 C11 N4 C12 180.000 10.0 2 -B7Q sp3_sp3_7 N4 C12 C18 C17 180.000 10.0 3 -B7Q sp2_sp3_20 N6 N4 C12 C18 -90.000 10.0 6 -B7Q sp3_sp3_28 C18 C12 C13 C14 180.000 10.0 3 -B7Q sp3_sp3_19 C12 C13 C14 N5 60.000 10.0 3 -B7Q sp2_sp3_10 C15 N5 C14 C13 180.000 10.0 6 -B7Q sp2_sp3_17 O1 C15 C16 CL -60.000 10.0 6 -B7Q sp2_sp2_17 C16 C15 N5 C17 180.000 5.0 2 +B7Q sp2_sp2_1 O C N C1 180.000 5.0 1 +B7Q const_0 C1 N N3 C4 0.000 0.0 1 +B7Q const_1 N1 C1 N C 0.000 0.0 1 +B7Q sp3_sp3_1 N5 C17 C18 C12 -60.000 10.0 3 +B7Q sp2_sp3_1 C15 N5 C17 C18 180.000 20.0 6 +B7Q const_2 C10 C19 N6 N4 0.000 0.0 1 +B7Q const_3 C3 C2 C4 N3 180.000 0.0 1 +B7Q const_4 C2 C4 N3 N 0.000 0.0 1 +B7Q sp2_sp3_2 C9 C5 C6 C8 -90.000 20.0 6 +B7Q sp2_sp2_2 C6 C5 C9 C10 0.000 5.0 1 +B7Q sp3_sp3_2 C8 C6 C7 H17 180.000 10.0 3 +B7Q sp3_sp3_3 C7 C6 C8 H20 60.000 10.0 3 +B7Q sp2_sp2_3 O C C5 C6 0.000 5.0 1 +B7Q sp2_sp2_4 C10 C9 N1 C1 180.000 5.0 1 +B7Q const_5 C12 N4 N6 C19 180.000 0.0 1 +B7Q const_6 N1 C1 C2 C3 0.000 0.0 1 +B7Q sp2_sp2_5 C2 C1 N1 C9 180.000 5.0 1 +B7Q const_7 C11 C10 C19 N6 0.000 0.0 1 +B7Q sp2_sp2_6 C19 C10 C9 N1 180.000 5.0 2 +B7Q const_8 C19 C10 C11 N4 0.000 0.0 1 +B7Q const_9 C10 C11 N4 C12 180.000 0.0 1 +B7Q sp3_sp3_4 N4 C12 C18 C17 180.000 10.0 3 +B7Q sp2_sp3_3 N6 N4 C12 C18 -90.000 20.0 6 +B7Q sp3_sp3_5 C18 C12 C13 C14 180.000 10.0 3 +B7Q sp3_sp3_6 C12 C13 C14 N5 60.000 10.0 3 +B7Q sp2_sp3_4 C15 N5 C14 C13 180.000 20.0 6 +B7Q sp2_sp3_5 O1 C15 C16 CL -60.000 20.0 6 +B7Q sp2_sp2_7 C16 C15 N5 C17 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -291,63 +350,104 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -B7Q chir_1 C12 N4 C18 C13 both -B7Q chir_2 C6 C5 C8 C7 both +B7Q chir_1 C12 N4 C18 C13 both +B7Q chir_2 C6 C5 C8 C7 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -B7Q plan-1 C 0.020 -B7Q plan-1 C1 0.020 -B7Q plan-1 C10 0.020 -B7Q plan-1 C2 0.020 -B7Q plan-1 C3 0.020 -B7Q plan-1 C4 0.020 -B7Q plan-1 C5 0.020 -B7Q plan-1 C6 0.020 -B7Q plan-1 C9 0.020 -B7Q plan-1 H14 0.020 -B7Q plan-1 H15 0.020 -B7Q plan-1 N 0.020 -B7Q plan-1 N1 0.020 -B7Q plan-1 N3 0.020 -B7Q plan-1 O 0.020 -B7Q plan-2 C10 0.020 -B7Q plan-2 C11 0.020 -B7Q plan-2 C12 0.020 -B7Q plan-2 C19 0.020 -B7Q plan-2 C9 0.020 -B7Q plan-2 H1 0.020 -B7Q plan-2 H13 0.020 -B7Q plan-2 N4 0.020 -B7Q plan-2 N6 0.020 -B7Q plan-3 C15 0.020 -B7Q plan-3 C16 0.020 -B7Q plan-3 N5 0.020 -B7Q plan-3 O1 0.020 -B7Q plan-4 C14 0.020 -B7Q plan-4 C15 0.020 -B7Q plan-4 C17 0.020 -B7Q plan-4 N5 0.020 +B7Q plan-1 C 0.020 +B7Q plan-1 C1 0.020 +B7Q plan-1 C2 0.020 +B7Q plan-1 C3 0.020 +B7Q plan-1 C4 0.020 +B7Q plan-1 H14 0.020 +B7Q plan-1 N 0.020 +B7Q plan-1 N1 0.020 +B7Q plan-1 N3 0.020 +B7Q plan-2 C10 0.020 +B7Q plan-2 C11 0.020 +B7Q plan-2 C12 0.020 +B7Q plan-2 C19 0.020 +B7Q plan-2 C9 0.020 +B7Q plan-2 H1 0.020 +B7Q plan-2 H13 0.020 +B7Q plan-2 N4 0.020 +B7Q plan-2 N6 0.020 +B7Q plan-3 C 0.020 +B7Q plan-3 C5 0.020 +B7Q plan-3 N 0.020 +B7Q plan-3 O 0.020 +B7Q plan-4 C15 0.020 +B7Q plan-4 C16 0.020 +B7Q plan-4 N5 0.020 +B7Q plan-4 O1 0.020 +B7Q plan-5 C 0.020 +B7Q plan-5 C5 0.020 +B7Q plan-5 C6 0.020 +B7Q plan-5 C9 0.020 +B7Q plan-6 C10 0.020 +B7Q plan-6 C5 0.020 +B7Q plan-6 C9 0.020 +B7Q plan-6 N1 0.020 +B7Q plan-7 C1 0.020 +B7Q plan-7 C9 0.020 +B7Q plan-7 H15 0.020 +B7Q plan-7 N1 0.020 +B7Q plan-8 C14 0.020 +B7Q plan-8 C15 0.020 +B7Q plan-8 C17 0.020 +B7Q plan-8 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B7Q ring-1 N YES +B7Q ring-1 C1 YES +B7Q ring-1 C2 YES +B7Q ring-1 C4 YES +B7Q ring-1 N3 YES +B7Q ring-2 N NO +B7Q ring-2 C NO +B7Q ring-2 C1 NO +B7Q ring-2 C5 NO +B7Q ring-2 C9 NO +B7Q ring-2 N1 NO +B7Q ring-3 C12 NO +B7Q ring-3 C13 NO +B7Q ring-3 C14 NO +B7Q ring-3 C17 NO +B7Q ring-3 C18 NO +B7Q ring-3 N5 NO +B7Q ring-4 C10 YES +B7Q ring-4 C11 YES +B7Q ring-4 C19 YES +B7Q ring-4 N4 YES +B7Q ring-4 N6 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -B7Q InChI InChI 1.03 InChI=1S/C20H22ClN7O2/c1-12(2)17-18(25-19-13(8-22)9-24-28(19)20(17)30)14-10-23-27(11-14)15-3-5-26(6-4-15)16(29)7-21/h9-12,15,25H,3-7H2,1-2H3 -B7Q InChIKey InChI 1.03 UFTLGLOWZBFFND-UHFFFAOYSA-N -B7Q SMILES_CANONICAL CACTVS 3.385 CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(c3)C4CCN(CC4)C(=O)CCl -B7Q SMILES CACTVS 3.385 CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(c3)C4CCN(CC4)C(=O)CCl -B7Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn(c3)C4CCN(CC4)C(=O)CCl -B7Q SMILES "OpenEye OEToolkits" 2.0.6 CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn(c3)C4CCN(CC4)C(=O)CCl +B7Q InChI InChI 1.03 "InChI=1S/C20H22ClN7O2/c1-12(2)17-18(25-19-13(8-22)9-24-28(19)20(17)30)14-10-23-27(11-14)15-3-5-26(6-4-15)16(29)7-21/h9-12,15,25H,3-7H2,1-2H3" +B7Q InChIKey InChI 1.03 UFTLGLOWZBFFND-UHFFFAOYSA-N +B7Q SMILES_CANONICAL CACTVS 3.385 "CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(c3)C4CCN(CC4)C(=O)CCl" +B7Q SMILES CACTVS 3.385 "CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(c3)C4CCN(CC4)C(=O)CCl" +B7Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn(c3)C4CCN(CC4)C(=O)CCl" +B7Q SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn(c3)C4CCN(CC4)C(=O)CCl" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -B7Q acedrg 243 "dictionary generator" -B7Q acedrg_database 11 "data source" -B7Q rdkit 2017.03.2 "Chemoinformatics tool" -B7Q refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B7Q acedrg 326 "dictionary generator" +B7Q acedrg_database 12 "data source" +B7Q rdkit 2023.03.3 "Chemoinformatics tool" +B7Q servalcat 0.4.120 'optimization tool' diff --git a/b/B7V.cif b/b/B7V.cif index f99f71c5b..98391efe2 100644 --- a/b/B7V.cif +++ b/b/B7V.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,119 +7,170 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -B7V B7V 3-[(4-chloro-3-methoxyphenyl)amino]-1-[(3R,4S)-4-cyanooxan-3-yl]-1H-pyrazole-4-carboxamide NON-POLYMER 44 26 . -# +B7V B7V "3-[(4-chloro-3-methoxyphenyl)amino]-1-[(3R,4S)-4-cyanooxan-3-yl]-1H-pyrazole-4-carboxamide" NON-POLYMER 44 26 . + data_comp_B7V -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B7V C1 C C 0 5.872 59.860 0.562 -B7V C2 C CR15 0 5.868 57.340 1.031 -B7V C3 C CH1 0 6.459 54.869 0.930 -B7V C7 C CH1 0 7.749 54.379 1.605 -B7V C8 C CSP 0 7.943 55.080 2.887 -B7V C9 C CR5 0 7.344 58.014 -0.512 -B7V C10 C CR6 0 9.406 58.436 -1.925 -B7V C11 C CR16 0 10.337 57.725 -1.170 -B7V C12 C CR6 0 11.582 57.402 -1.704 -B7V C13 C CH3 0 12.192 55.779 -0.020 -B7V C14 C CR6 0 11.881 57.825 -3.001 -B7V C15 C CR16 0 10.962 58.536 -3.755 -B7V C16 C CR16 0 9.723 58.841 -3.215 -B7V CL CL CL 0 13.431 57.448 -3.684 -B7V O2 O O2 0 12.557 56.715 -1.035 -B7V N4 N NH1 0 8.130 58.751 -1.386 -B7V C C CR5 0 6.331 58.476 0.367 -B7V N N NH2 0 4.595 60.041 0.893 -B7V O O O 0 6.655 60.806 0.426 -B7V N3 N NRD5 0 7.466 56.710 -0.389 -B7V N1 N NR5 0 6.563 56.288 0.550 -B7V N2 N NSP 0 8.101 55.676 3.856 -B7V C6 C CH2 0 7.746 52.874 1.817 -B7V C5 C CH2 0 7.310 52.151 0.566 -B7V O1 O O2 0 6.045 52.614 0.099 -B7V C4 C CH2 0 6.099 53.994 -0.258 -B7V H1 H H 0 5.188 57.306 1.682 -B7V H2 H H 0 5.731 54.806 1.600 -B7V H3 H H 0 8.512 54.599 1.030 -B7V H4 H H 0 10.117 57.457 -0.308 -B7V H5 H H 0 11.473 55.211 -0.342 -B7V H6 H H 0 11.897 56.260 0.770 -B7V H7 H H 0 12.961 55.231 0.204 -B7V H8 H H 0 11.179 58.808 -4.627 -B7V H9 H H 0 9.098 59.321 -3.722 -B7V H10 H H 0 7.781 59.514 -1.633 -B7V H11 H H 0 4.046 59.353 0.970 -B7V H12 H H 0 4.291 60.859 1.041 -B7V H13 H H 0 7.137 52.652 2.554 -B7V H14 H H 0 8.648 52.581 2.068 -B7V H15 H H 0 7.248 51.188 0.755 -B7V H16 H H 0 7.985 52.280 -0.137 -B7V H17 H H 0 6.763 54.118 -0.969 -B7V H18 H H 0 5.225 54.267 -0.607 +B7V C1 C1 C C 0 5.791 59.908 0.336 +B7V C2 C2 C CR15 0 5.705 57.378 0.882 +B7V C3 C3 C CH1 0 6.322 54.900 0.884 +B7V C7 C4 C CH1 0 7.546 54.405 1.702 +B7V C8 C5 C CSP 0 7.601 55.117 2.993 +B7V C9 C6 C CR5 0 7.339 58.034 -0.501 +B7V C10 C7 C CR6 0 9.471 58.462 -1.879 +B7V C11 C8 C CR16 0 10.292 57.438 -1.413 +B7V C12 C9 C CR6 0 11.532 57.174 -1.990 +B7V C13 C10 C CH3 0 12.151 55.263 -0.576 +B7V C14 C11 C CR6 0 11.954 57.989 -3.043 +B7V C15 C12 C CR16 0 11.167 59.019 -3.497 +B7V C16 C13 C CR16 0 9.945 59.270 -2.905 +B7V CL CL1 CL CL 0 13.495 57.692 -3.781 +B7V O2 O1 O O 0 12.412 56.188 -1.640 +B7V N4 N1 N NH1 0 8.204 58.771 -1.288 +B7V C C14 C CR5 0 6.256 58.500 0.251 +B7V N N2 N NH2 0 4.763 60.206 1.135 +B7V O O2 O O 0 6.369 60.778 -0.324 +B7V N3 N3 N N20 0 7.447 56.735 -0.322 +B7V N1 N4 N NH0 0 6.447 56.321 0.515 +B7V N2 N5 N NSP 0 7.644 55.668 3.991 +B7V C6 C15 C CH2 0 7.535 52.876 1.921 +B7V C5 C16 C CH2 0 7.194 52.118 0.653 +B7V O1 O3 O O2 0 6.012 52.636 0.004 +B7V C4 C17 C CH2 0 6.051 54.025 -0.327 +B7V H1 H1 H H 0 4.958 57.362 1.456 +B7V H2 H2 H H 0 5.536 54.831 1.482 +B7V H3 H3 H H 0 8.373 54.631 1.205 +B7V H4 H4 H H 0 9.992 56.909 -0.713 +B7V H5 H5 H H 0 12.040 55.749 0.258 +B7V H6 H6 H H 0 12.899 54.649 -0.493 +B7V H7 H7 H H 0 11.343 54.762 -0.770 +B7V H8 H8 H H 0 11.467 59.558 -4.205 +B7V H9 H9 H H 0 9.410 59.970 -3.231 +B7V H10 H10 H H 0 7.933 59.575 -1.454 +B7V H11 H11 H H 0 4.493 61.036 1.188 +B7V H12 H12 H H 0 4.346 59.609 1.613 +B7V H13 H13 H H 0 8.421 52.599 2.240 +B7V H14 H14 H H 0 6.877 52.661 2.617 +B7V H15 H15 H H 0 7.957 52.165 0.029 +B7V H16 H16 H H 0 7.045 51.172 0.876 +B7V H17 H17 H H 0 5.191 54.281 -0.720 +B7V H18 H18 H H 0 6.743 54.178 -1.004 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B7V C1 C(C[5a]C[5a]2)(NHH)(O) +B7V C2 C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]C)(H){1|H<1>,1|N<3>,2|C<4>} +B7V C3 C[6](N[5a]C[5a]N[5a])(C[6]C[6]CH)(C[6]O[6]HH)(H){1|C<4>,2|C<3>,3|H<1>} +B7V C7 C[6](C[6]N[5a]C[6]H)(C[6]C[6]HH)(CN)(H){1|C<3>,1|N<2>,1|O<2>,4|H<1>} +B7V C8 C(C[6]C[6]2H)(N) +B7V C9 C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]H){1|C<4>,1|H<1>} +B7V C10 C[6a](C[6a]C[6a]H)2(NC[5a]H){1|C<3>,1|H<1>,1|O<2>} +B7V C11 C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|Cl<1>,1|C<3>,1|H<1>} +B7V C12 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(OC){1|C<3>,1|H<1>,1|N<3>} +B7V C13 C(OC[6a])(H)3 +B7V C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(Cl){1|C<3>,2|H<1>} +B7V C15 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|N<3>,1|O<2>} +B7V C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|Cl<1>,1|C<3>,1|H<1>} +B7V CL Cl(C[6a]C[6a]2) +B7V O2 O(C[6a]C[6a]2)(CH3) +B7V N4 N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H) +B7V C C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNO){1|C<4>} +B7V N N(CC[5a]O)(H)2 +B7V O O(CC[5a]N) +B7V N3 N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]N){1|C<3>,2|C<4>,2|H<1>} +B7V N1 N[5a](C[5a]C[5a]H)(C[6]C[6]2H)(N[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>,1|N<3>,1|O<2>,3|H<1>} +B7V N2 N(CC[6]) +B7V C6 C[6](C[6]C[6]CH)(C[6]O[6]HH)(H)2{1|C<4>,1|H<1>,1|N<3>} +B7V C5 C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<2>,1|C<4>,3|H<1>} +B7V O1 O[6](C[6]C[6]HH)2{1|C<4>,1|N<3>,3|H<1>} +B7V C4 C[6](C[6]N[5a]C[6]H)(O[6]C[6])(H)2{1|C<2>,1|C<3>,1|C<4>,1|N<2>,3|H<1>} +B7V H1 H(C[5a]C[5a]N[5a]) +B7V H2 H(C[6]N[5a]C[6]2) +B7V H3 H(C[6]C[6]2C) +B7V H4 H(C[6a]C[6a]2) +B7V H5 H(CHHO) +B7V H6 H(CHHO) +B7V H7 H(CHHO) +B7V H8 H(C[6a]C[6a]2) +B7V H9 H(C[6a]C[6a]2) +B7V H10 H(NC[5a]C[6a]) +B7V H11 H(NCH) +B7V H12 H(NCH) +B7V H13 H(C[6]C[6]2H) +B7V H14 H(C[6]C[6]2H) +B7V H15 H(C[6]C[6]O[6]H) +B7V H16 H(C[6]C[6]O[6]H) +B7V H17 H(C[6]C[6]O[6]H) +B7V H18 H(C[6]C[6]O[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B7V C14 CL SINGLE n 1.735 0.0101 1.735 0.0101 -B7V C14 C15 DOUBLE y 1.379 0.0134 1.379 0.0134 -B7V C15 C16 SINGLE y 1.382 0.0100 1.382 0.0100 -B7V C12 C14 SINGLE y 1.392 0.0100 1.392 0.0100 -B7V C10 C16 DOUBLE y 1.385 0.0107 1.385 0.0107 -B7V C12 O2 SINGLE n 1.363 0.0100 1.363 0.0100 -B7V C11 C12 DOUBLE y 1.386 0.0100 1.386 0.0100 -B7V C13 O2 SINGLE n 1.424 0.0117 1.424 0.0117 -B7V C10 C11 SINGLE y 1.388 0.0100 1.388 0.0100 -B7V C10 N4 SINGLE n 1.414 0.0144 1.414 0.0144 -B7V C9 N4 SINGLE n 1.382 0.0150 1.382 0.0150 -B7V C1 O DOUBLE n 1.235 0.0149 1.235 0.0149 -B7V C9 N3 DOUBLE y 1.315 0.0100 1.315 0.0100 -B7V C9 C SINGLE y 1.418 0.0100 1.418 0.0100 -B7V O1 C4 SINGLE n 1.422 0.0107 1.422 0.0107 -B7V C3 C4 SINGLE n 1.517 0.0100 1.517 0.0100 -B7V N3 N1 SINGLE y 1.370 0.0137 1.370 0.0137 -B7V C5 O1 SINGLE n 1.423 0.0100 1.423 0.0100 -B7V C1 C SINGLE n 1.463 0.0173 1.463 0.0173 -B7V C1 N SINGLE n 1.329 0.0100 1.329 0.0100 -B7V C2 C DOUBLE y 1.393 0.0200 1.393 0.0200 -B7V C2 N1 SINGLE y 1.350 0.0200 1.350 0.0200 -B7V C3 N1 SINGLE n 1.472 0.0100 1.472 0.0100 -B7V C3 C7 SINGLE n 1.532 0.0120 1.532 0.0120 -B7V C6 C5 SINGLE n 1.508 0.0100 1.508 0.0100 -B7V C7 C6 SINGLE n 1.518 0.0129 1.518 0.0129 -B7V C7 C8 SINGLE n 1.473 0.0100 1.473 0.0100 -B7V C8 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -B7V C2 H1 SINGLE n 1.082 0.0130 0.942 0.0200 -B7V C3 H2 SINGLE n 1.089 0.0100 0.991 0.0179 -B7V C7 H3 SINGLE n 1.089 0.0100 0.980 0.0200 -B7V C11 H4 SINGLE n 1.082 0.0130 0.930 0.0100 -B7V C13 H5 SINGLE n 1.089 0.0100 0.971 0.0157 -B7V C13 H6 SINGLE n 1.089 0.0100 0.971 0.0157 -B7V C13 H7 SINGLE n 1.089 0.0100 0.971 0.0157 -B7V C15 H8 SINGLE n 1.082 0.0130 0.939 0.0155 -B7V C16 H9 SINGLE n 1.082 0.0130 0.937 0.0124 -B7V N4 H10 SINGLE n 1.016 0.0100 0.875 0.0200 -B7V N H11 SINGLE n 1.016 0.0100 0.884 0.0200 -B7V N H12 SINGLE n 1.016 0.0100 0.884 0.0200 -B7V C6 H13 SINGLE n 1.089 0.0100 0.981 0.0166 -B7V C6 H14 SINGLE n 1.089 0.0100 0.981 0.0166 -B7V C5 H15 SINGLE n 1.089 0.0100 0.983 0.0138 -B7V C5 H16 SINGLE n 1.089 0.0100 0.983 0.0138 -B7V C4 H17 SINGLE n 1.089 0.0100 0.980 0.0165 -B7V C4 H18 SINGLE n 1.089 0.0100 0.980 0.0165 +B7V C14 CL SINGLE n 1.734 0.0100 1.734 0.0100 +B7V C14 C15 DOUBLE y 1.375 0.0120 1.375 0.0120 +B7V C15 C16 SINGLE y 1.382 0.0100 1.382 0.0100 +B7V C12 C14 SINGLE y 1.396 0.0100 1.396 0.0100 +B7V C10 C16 DOUBLE y 1.387 0.0100 1.387 0.0100 +B7V C12 O2 SINGLE n 1.357 0.0100 1.357 0.0100 +B7V C11 C12 DOUBLE y 1.386 0.0100 1.386 0.0100 +B7V C13 O2 SINGLE n 1.424 0.0142 1.424 0.0142 +B7V C10 C11 SINGLE y 1.389 0.0100 1.389 0.0100 +B7V C10 N4 SINGLE n 1.409 0.0171 1.409 0.0171 +B7V C9 N4 SINGLE n 1.372 0.0141 1.372 0.0141 +B7V C1 O DOUBLE n 1.234 0.0116 1.234 0.0116 +B7V C9 N3 DOUBLE y 1.315 0.0107 1.315 0.0107 +B7V C9 C SINGLE y 1.381 0.0200 1.381 0.0200 +B7V O1 C4 SINGLE n 1.419 0.0105 1.419 0.0105 +B7V C3 C4 SINGLE n 1.512 0.0100 1.512 0.0100 +B7V N3 N1 SINGLE y 1.369 0.0200 1.369 0.0200 +B7V C5 O1 SINGLE n 1.422 0.0170 1.422 0.0170 +B7V C1 C SINGLE n 1.476 0.0133 1.476 0.0133 +B7V C1 N SINGLE n 1.332 0.0100 1.332 0.0100 +B7V C2 C DOUBLE y 1.388 0.0200 1.388 0.0200 +B7V C2 N1 SINGLE y 1.347 0.0200 1.347 0.0200 +B7V C3 N1 SINGLE n 1.468 0.0100 1.468 0.0100 +B7V C3 C7 SINGLE n 1.532 0.0164 1.532 0.0164 +B7V C6 C5 SINGLE n 1.508 0.0137 1.508 0.0137 +B7V C7 C6 SINGLE n 1.540 0.0100 1.540 0.0100 +B7V C7 C8 SINGLE n 1.475 0.0100 1.475 0.0100 +B7V C8 N2 TRIPLE n 1.141 0.0100 1.141 0.0100 +B7V C2 H1 SINGLE n 1.085 0.0150 0.943 0.0131 +B7V C3 H2 SINGLE n 1.092 0.0100 0.990 0.0156 +B7V C7 H3 SINGLE n 1.092 0.0100 0.991 0.0200 +B7V C11 H4 SINGLE n 1.085 0.0150 0.930 0.0100 +B7V C13 H5 SINGLE n 1.092 0.0100 0.971 0.0159 +B7V C13 H6 SINGLE n 1.092 0.0100 0.971 0.0159 +B7V C13 H7 SINGLE n 1.092 0.0100 0.971 0.0159 +B7V C15 H8 SINGLE n 1.085 0.0150 0.939 0.0161 +B7V C16 H9 SINGLE n 1.085 0.0150 0.939 0.0158 +B7V N4 H10 SINGLE n 1.013 0.0120 0.863 0.0200 +B7V N H11 SINGLE n 1.013 0.0120 0.874 0.0200 +B7V N H12 SINGLE n 1.013 0.0120 0.874 0.0200 +B7V C6 H13 SINGLE n 1.092 0.0100 0.982 0.0156 +B7V C6 H14 SINGLE n 1.092 0.0100 0.982 0.0156 +B7V C5 H15 SINGLE n 1.092 0.0100 0.984 0.0183 +B7V C5 H16 SINGLE n 1.092 0.0100 0.984 0.0183 +B7V C4 H17 SINGLE n 1.092 0.0100 0.979 0.0132 +B7V C4 H18 SINGLE n 1.092 0.0100 0.979 0.0132 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -128,85 +178,86 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B7V O C1 C 121.124 1.50 -B7V O C1 N 122.666 1.50 -B7V C C1 N 116.210 1.50 -B7V C C2 N1 107.532 2.30 -B7V C C2 H1 126.616 1.67 -B7V N1 C2 H1 125.851 2.11 -B7V C4 C3 N1 111.653 1.50 -B7V C4 C3 C7 111.124 1.57 -B7V C4 C3 H2 108.782 1.50 -B7V N1 C3 C7 111.653 1.50 -B7V N1 C3 H2 106.872 1.51 -B7V C7 C3 H2 107.612 1.50 -B7V C3 C7 C6 111.668 1.50 -B7V C3 C7 C8 109.549 1.94 -B7V C3 C7 H3 108.977 1.50 -B7V C6 C7 C8 110.604 1.50 -B7V C6 C7 H3 108.054 1.50 -B7V C8 C7 H3 107.673 1.50 -B7V C7 C8 N2 177.116 1.87 -B7V N4 C9 N3 123.340 3.00 -B7V N4 C9 C 127.375 2.72 -B7V N3 C9 C 109.285 1.50 -B7V C16 C10 C11 120.197 2.01 -B7V C16 C10 N4 119.901 2.40 -B7V C11 C10 N4 119.901 2.40 -B7V C12 C11 C10 119.971 1.50 -B7V C12 C11 H4 120.175 1.50 -B7V C10 C11 H4 119.854 1.50 -B7V C14 C12 O2 117.171 1.50 -B7V C14 C12 C11 118.964 1.50 -B7V O2 C12 C11 123.865 1.50 -B7V O2 C13 H5 109.428 1.50 -B7V O2 C13 H6 109.428 1.50 -B7V O2 C13 H7 109.428 1.50 -B7V H5 C13 H6 109.509 1.50 -B7V H5 C13 H7 109.509 1.50 -B7V H6 C13 H7 109.509 1.50 -B7V CL C14 C15 119.627 1.50 -B7V CL C14 C12 118.937 1.50 -B7V C15 C14 C12 121.436 1.50 -B7V C14 C15 C16 119.473 1.50 -B7V C14 C15 H8 120.116 1.50 -B7V C16 C15 H8 120.411 1.50 -B7V C15 C16 C10 119.959 1.50 -B7V C15 C16 H9 119.982 1.50 -B7V C10 C16 H9 120.059 1.50 -B7V C12 O2 C13 117.550 1.50 -B7V C10 N4 C9 128.646 2.57 -B7V C10 N4 H10 116.737 2.03 -B7V C9 N4 H10 114.617 1.50 -B7V C9 C C1 128.673 3.00 -B7V C9 C C2 106.332 1.62 -B7V C1 C C2 124.995 3.00 -B7V C1 N H11 119.922 1.50 -B7V C1 N H12 119.922 1.50 -B7V H11 N H12 120.157 3.00 -B7V C9 N3 N1 106.742 1.58 -B7V N3 N1 C2 110.109 1.77 -B7V N3 N1 C3 121.783 1.50 -B7V C2 N1 C3 128.108 2.79 -B7V C5 C6 C7 111.025 1.50 -B7V C5 C6 H13 109.561 1.50 -B7V C5 C6 H14 109.561 1.50 -B7V C7 C6 H13 109.246 1.50 -B7V C7 C6 H14 109.246 1.50 -B7V H13 C6 H14 108.101 1.50 -B7V O1 C5 C6 111.557 1.50 -B7V O1 C5 H15 109.025 1.50 -B7V O1 C5 H16 109.025 1.50 -B7V C6 C5 H15 109.282 1.50 -B7V C6 C5 H16 109.282 1.50 -B7V H15 C5 H16 108.090 1.50 -B7V C4 O1 C5 109.815 1.50 -B7V O1 C4 C3 111.355 1.50 -B7V O1 C4 H17 109.216 1.50 -B7V O1 C4 H18 109.216 1.50 -B7V C3 C4 H17 109.397 1.50 -B7V C3 C4 H18 109.397 1.50 -B7V H17 C4 H18 108.242 1.50 +B7V O C1 C 120.736 3.00 +B7V O C1 N 122.089 1.50 +B7V C C1 N 117.175 1.50 +B7V C C2 N1 107.101 3.00 +B7V C C2 H1 126.495 3.00 +B7V N1 C2 H1 126.405 1.50 +B7V C4 C3 N1 111.712 2.01 +B7V C4 C3 C7 111.120 2.93 +B7V C4 C3 H2 108.334 1.50 +B7V N1 C3 C7 111.712 2.01 +B7V N1 C3 H2 107.465 1.56 +B7V C7 C3 H2 107.393 1.50 +B7V C3 C7 C6 111.441 1.50 +B7V C3 C7 C8 109.580 3.00 +B7V C3 C7 H3 108.992 1.50 +B7V C6 C7 C8 111.049 1.50 +B7V C6 C7 H3 109.159 3.00 +B7V C8 C7 H3 107.981 2.26 +B7V C7 C8 N2 180.000 3.00 +B7V N4 C9 N3 123.823 3.00 +B7V N4 C9 C 127.191 2.24 +B7V N3 C9 C 108.986 2.29 +B7V C16 C10 C11 120.302 3.00 +B7V C16 C10 N4 119.994 3.00 +B7V C11 C10 N4 119.704 3.00 +B7V C12 C11 C10 120.384 2.14 +B7V C12 C11 H4 119.778 1.50 +B7V C10 C11 H4 119.837 1.50 +B7V C14 C12 O2 117.024 1.50 +B7V C14 C12 C11 118.800 1.50 +B7V O2 C12 C11 124.176 1.50 +B7V O2 C13 H5 109.437 1.50 +B7V O2 C13 H6 109.437 1.50 +B7V O2 C13 H7 109.437 1.50 +B7V H5 C13 H6 109.501 1.55 +B7V H5 C13 H7 109.501 1.55 +B7V H6 C13 H7 109.501 1.55 +B7V CL C14 C15 120.085 1.50 +B7V CL C14 C12 119.671 1.50 +B7V C15 C14 C12 120.244 1.50 +B7V C14 C15 C16 119.748 1.50 +B7V C14 C15 H8 119.985 1.50 +B7V C16 C15 H8 120.267 1.50 +B7V C15 C16 C10 120.522 1.50 +B7V C15 C16 H9 119.674 1.50 +B7V C10 C16 H9 119.805 1.50 +B7V C12 O2 C13 117.425 1.50 +B7V C10 N4 C9 128.359 3.00 +B7V C10 N4 H10 115.907 2.73 +B7V C9 N4 H10 115.734 1.75 +B7V C9 C C1 127.125 3.00 +B7V C9 C C2 108.003 3.00 +B7V C1 C C2 124.872 3.00 +B7V C1 N H11 120.164 3.00 +B7V C1 N H12 120.164 3.00 +B7V H11 N H12 119.672 3.00 +B7V C9 N3 N1 105.691 3.00 +B7V N3 N1 C2 110.219 1.50 +B7V N3 N1 C3 119.745 1.50 +B7V C2 N1 C3 130.036 1.50 +B7V C5 C6 C7 110.841 2.33 +B7V C5 C6 H13 109.601 2.36 +B7V C5 C6 H14 109.601 2.36 +B7V C7 C6 H13 108.825 3.00 +B7V C7 C6 H14 108.825 3.00 +B7V H13 C6 H14 108.286 1.50 +B7V O1 C5 C6 111.916 1.50 +B7V O1 C5 H15 109.151 1.50 +B7V O1 C5 H16 109.151 1.50 +B7V C6 C5 H15 109.287 1.50 +B7V C6 C5 H16 109.287 1.50 +B7V H15 C5 H16 108.107 1.50 +B7V C4 O1 C5 109.798 2.18 +B7V O1 C4 C3 111.222 1.50 +B7V O1 C4 H17 109.211 1.50 +B7V O1 C4 H18 109.211 1.50 +B7V C3 C4 H17 109.355 1.50 +B7V C3 C4 H18 109.355 1.50 +B7V H17 C4 H18 108.230 2.10 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -217,30 +268,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B7V sp2_sp2_12 C9 C C1 O 0.000 5.0 2 -B7V sp2_sp2_17 O C1 N H11 0.000 5.0 2 -B7V const_11 CL C14 C15 C16 180.000 10.0 2 -B7V const_sp2_sp2_5 C14 C15 C16 C10 0.000 5.0 2 -B7V const_31 C2 N1 N3 C9 0.000 10.0 2 -B7V const_23 C1 C C2 N1 180.000 10.0 2 -B7V const_37 C C2 N1 N3 0.000 10.0 2 -B7V sp3_sp3_16 O1 C5 C6 C7 -60.000 10.0 3 -B7V sp3_sp3_13 C6 C5 O1 C4 60.000 10.0 3 -B7V sp3_sp3_10 C3 C4 O1 C5 -60.000 10.0 3 -B7V sp2_sp3_1 N3 N1 C3 C4 150.000 10.0 6 -B7V sp3_sp3_4 N1 C3 C4 O1 -60.000 10.0 3 -B7V sp3_sp3_39 C4 C3 C7 C8 -60.000 10.0 3 -B7V sp3_sp3_26 C5 C6 C7 C8 180.000 10.0 3 -B7V sp2_sp2_9 N3 C9 N4 C10 0.000 5.0 2 -B7V const_28 C1 C C9 N4 0.000 10.0 2 -B7V const_30 N4 C9 N3 N1 180.000 10.0 2 -B7V const_sp2_sp2_3 N4 C10 C16 C15 180.000 5.0 2 -B7V sp2_sp2_3 C16 C10 N4 C9 180.000 5.0 2 -B7V const_35 N4 C10 C11 C12 180.000 10.0 2 -B7V const_18 C10 C11 C12 O2 180.000 10.0 2 -B7V const_16 O2 C12 C14 CL 0.000 10.0 2 -B7V sp2_sp2_1 C14 C12 O2 C13 180.000 5.0 2 -B7V sp3_sp3_35 H5 C13 O2 C12 -60.000 10.0 3 +B7V sp2_sp2_1 C9 C C1 O 0.000 5.0 2 +B7V sp2_sp2_2 O C1 N H11 0.000 5.0 2 +B7V const_0 CL C14 C15 C16 180.000 0.0 1 +B7V const_1 C14 C15 C16 C10 0.000 0.0 1 +B7V const_2 C2 N1 N3 C9 0.000 0.0 1 +B7V const_3 C1 C C2 N1 180.000 0.0 1 +B7V const_4 C C2 N1 N3 0.000 0.0 1 +B7V sp3_sp3_1 O1 C5 C6 C7 -60.000 10.0 3 +B7V sp3_sp3_2 C6 C5 O1 C4 60.000 10.0 3 +B7V sp3_sp3_3 C3 C4 O1 C5 -60.000 10.0 3 +B7V sp2_sp3_1 N3 N1 C3 C4 150.000 20.0 6 +B7V sp3_sp3_4 N1 C3 C4 O1 -60.000 10.0 3 +B7V sp3_sp3_5 C4 C3 C7 C8 -60.000 10.0 3 +B7V sp3_sp3_6 C5 C6 C7 C8 180.000 10.0 3 +B7V sp2_sp2_3 N3 C9 N4 C10 0.000 5.0 2 +B7V const_5 C1 C C9 N4 0.000 0.0 1 +B7V const_6 N4 C9 N3 N1 180.000 0.0 1 +B7V const_7 N4 C10 C16 C15 180.000 0.0 1 +B7V sp2_sp2_4 C16 C10 N4 C9 180.000 5.0 2 +B7V const_8 N4 C10 C11 C12 180.000 0.0 1 +B7V const_9 C10 C11 C12 O2 180.000 0.0 1 +B7V const_10 O2 C12 C14 CL 0.000 0.0 1 +B7V sp2_sp2_5 C14 C12 O2 C13 180.000 5.0 2 +B7V sp2_sp3_2 H5 C13 O2 C12 -60.000 20.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -249,65 +301,91 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -B7V chir_1 C3 N1 C4 C7 negative -B7V chir_2 C7 C8 C3 C6 positive +B7V chir_1 C3 N1 C4 C7 negative +B7V chir_2 C7 C8 C3 C6 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -B7V plan-1 C10 0.020 -B7V plan-1 C11 0.020 -B7V plan-1 C12 0.020 -B7V plan-1 C14 0.020 -B7V plan-1 C15 0.020 -B7V plan-1 C16 0.020 -B7V plan-1 CL 0.020 -B7V plan-1 H4 0.020 -B7V plan-1 H8 0.020 -B7V plan-1 H9 0.020 -B7V plan-1 N4 0.020 -B7V plan-1 O2 0.020 -B7V plan-2 C 0.020 -B7V plan-2 C1 0.020 -B7V plan-2 C2 0.020 -B7V plan-2 C3 0.020 -B7V plan-2 C9 0.020 -B7V plan-2 H1 0.020 -B7V plan-2 N1 0.020 -B7V plan-2 N3 0.020 -B7V plan-2 N4 0.020 -B7V plan-3 C 0.020 -B7V plan-3 C1 0.020 -B7V plan-3 N 0.020 -B7V plan-3 O 0.020 -B7V plan-4 C10 0.020 -B7V plan-4 C9 0.020 -B7V plan-4 H10 0.020 -B7V plan-4 N4 0.020 -B7V plan-5 C1 0.020 -B7V plan-5 H11 0.020 -B7V plan-5 H12 0.020 -B7V plan-5 N 0.020 +B7V plan-1 C10 0.020 +B7V plan-1 C11 0.020 +B7V plan-1 C12 0.020 +B7V plan-1 C14 0.020 +B7V plan-1 C15 0.020 +B7V plan-1 C16 0.020 +B7V plan-1 CL 0.020 +B7V plan-1 H4 0.020 +B7V plan-1 H8 0.020 +B7V plan-1 H9 0.020 +B7V plan-1 N4 0.020 +B7V plan-1 O2 0.020 +B7V plan-2 C 0.020 +B7V plan-2 C1 0.020 +B7V plan-2 C2 0.020 +B7V plan-2 C3 0.020 +B7V plan-2 C9 0.020 +B7V plan-2 H1 0.020 +B7V plan-2 N1 0.020 +B7V plan-2 N3 0.020 +B7V plan-2 N4 0.020 +B7V plan-3 C 0.020 +B7V plan-3 C1 0.020 +B7V plan-3 N 0.020 +B7V plan-3 O 0.020 +B7V plan-4 C10 0.020 +B7V plan-4 C9 0.020 +B7V plan-4 H10 0.020 +B7V plan-4 N4 0.020 +B7V plan-5 C1 0.020 +B7V plan-5 H11 0.020 +B7V plan-5 H12 0.020 +B7V plan-5 N 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B7V ring-1 C10 YES +B7V ring-1 C11 YES +B7V ring-1 C12 YES +B7V ring-1 C14 YES +B7V ring-1 C15 YES +B7V ring-1 C16 YES +B7V ring-2 C2 YES +B7V ring-2 C9 YES +B7V ring-2 C YES +B7V ring-2 N3 YES +B7V ring-2 N1 YES +B7V ring-3 C3 NO +B7V ring-3 C7 NO +B7V ring-3 C6 NO +B7V ring-3 C5 NO +B7V ring-3 O1 NO +B7V ring-3 C4 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -B7V SMILES ACDLabs 12.01 C(c2cn(C1C(CCOC1)C#N)nc2Nc3cc(OC)c(cc3)Cl)(N)=O -B7V InChI InChI 1.03 InChI=1S/C17H18ClN5O3/c1-25-15-6-11(2-3-13(15)18)21-17-12(16(20)24)8-23(22-17)14-9-26-5-4-10(14)7-19/h2-3,6,8,10,14H,4-5,9H2,1H3,(H2,20,24)(H,21,22)/t10-,14+/m1/s1 -B7V InChIKey InChI 1.03 MFWQXZZXOUIDTN-YGRLFVJLSA-N -B7V SMILES_CANONICAL CACTVS 3.385 COc1cc(Nc2nn(cc2C(N)=O)[C@H]3COCC[C@@H]3C#N)ccc1Cl -B7V SMILES CACTVS 3.385 COc1cc(Nc2nn(cc2C(N)=O)[CH]3COCC[CH]3C#N)ccc1Cl -B7V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 COc1cc(ccc1Cl)Nc2c(cn(n2)[C@H]3COCC[C@@H]3C#N)C(=O)N -B7V SMILES "OpenEye OEToolkits" 2.0.6 COc1cc(ccc1Cl)Nc2c(cn(n2)C3COCCC3C#N)C(=O)N +B7V SMILES ACDLabs 12.01 "C(c2cn(C1C(CCOC1)C#N)nc2Nc3cc(OC)c(cc3)Cl)(N)=O" +B7V InChI InChI 1.03 "InChI=1S/C17H18ClN5O3/c1-25-15-6-11(2-3-13(15)18)21-17-12(16(20)24)8-23(22-17)14-9-26-5-4-10(14)7-19/h2-3,6,8,10,14H,4-5,9H2,1H3,(H2,20,24)(H,21,22)/t10-,14+/m1/s1" +B7V InChIKey InChI 1.03 MFWQXZZXOUIDTN-YGRLFVJLSA-N +B7V SMILES_CANONICAL CACTVS 3.385 "COc1cc(Nc2nn(cc2C(N)=O)[C@H]3COCC[C@@H]3C#N)ccc1Cl" +B7V SMILES CACTVS 3.385 "COc1cc(Nc2nn(cc2C(N)=O)[CH]3COCC[CH]3C#N)ccc1Cl" +B7V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cc(ccc1Cl)Nc2c(cn(n2)[C@H]3COCC[C@@H]3C#N)C(=O)N" +B7V SMILES "OpenEye OEToolkits" 2.0.6 "COc1cc(ccc1Cl)Nc2c(cn(n2)C3COCCC3C#N)C(=O)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -B7V acedrg 243 "dictionary generator" -B7V acedrg_database 11 "data source" -B7V rdkit 2017.03.2 "Chemoinformatics tool" -B7V refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B7V acedrg 326 "dictionary generator" +B7V acedrg_database 12 "data source" +B7V rdkit 2023.03.3 "Chemoinformatics tool" +B7V servalcat 0.4.120 'optimization tool' diff --git a/b/B9M.cif b/b/B9M.cif index 0f3b847aa..4560fcbf7 100644 --- a/b/B9M.cif +++ b/b/B9M.cif @@ -7,118 +7,169 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -B9M B9M (10E)-hexadec-10-en-12-yn-1-ol NON-POLYMER 45 17 . +B9M B9M "(10E)-hexadec-10-en-12-yn-1-ol" NON-POLYMER 45 17 . data_comp_B9M loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B9M C16 C CH3 0 7.555 0.283 20.880 -B9M C15 C CH2 0 7.107 -0.820 19.949 -B9M C14 C CH2 0 5.601 -0.822 19.703 -B9M C13 C CSP 0 5.182 -1.893 18.778 -B9M C12 C CSP 0 4.865 -2.770 18.031 -B9M C11 C C1 0 4.635 -3.873 17.155 -B9M C10 C C1 0 5.023 -3.834 15.874 -B9M C9 C CH2 0 4.850 -4.962 14.911 -B9M C8 C CH2 0 5.685 -6.165 15.239 -B9M C7 C CH2 0 7.191 -5.925 15.196 -B9M C6 C CH2 0 7.824 -5.517 16.517 -B9M C5 C CH2 0 8.694 -4.284 16.442 -B9M C4 C CH2 0 9.239 -3.827 17.773 -B9M C3 C CH2 0 10.008 -2.530 17.716 -B9M C2 C CH2 0 10.619 -2.138 19.038 -B9M C1 C CH2 0 11.294 -0.790 19.015 -B9M O O OH1 0 11.749 -0.414 20.303 -B9M H161 H H 0 8.520 0.237 20.999 -B9M H162 H H 0 7.118 0.179 21.743 -B9M H163 H H 0 7.318 1.146 20.500 -B9M H151 H H 0 7.368 -1.684 20.331 -B9M H152 H H 0 7.569 -0.720 19.091 -B9M H141 H H 0 5.334 0.047 19.330 -B9M H142 H H 0 5.134 -0.937 20.560 -B9M H11 H H 0 4.195 -4.659 17.485 -B9M H10 H H 0 5.436 -3.041 15.547 -B9M H91C H H 0 5.087 -4.649 14.010 -B9M H92C H H 0 3.904 -5.227 14.900 -B9M H81C H H 0 5.468 -6.878 14.603 -B9M H82C H H 0 5.439 -6.486 16.132 -B9M H71C H H 0 7.376 -5.228 14.530 -B9M H72C H H 0 7.627 -6.748 14.887 -B9M H61C H H 0 8.369 -6.264 16.846 -B9M H62C H H 0 7.116 -5.356 17.177 -B9M H51C H H 0 8.171 -3.553 16.049 -B9M H52C H H 0 9.447 -4.467 15.840 -B9M H41C H H 0 9.828 -4.527 18.128 -B9M H42C H H 0 8.491 -3.722 18.399 -B9M H31C H H 0 9.402 -1.817 17.420 -B9M H32C H H 0 10.720 -2.614 17.047 -B9M H21C H H 0 11.279 -2.816 19.297 -B9M H22C H H 0 9.918 -2.127 19.723 -B9M H11C H H 0 10.661 -0.117 18.686 -B9M H12C H H 0 12.057 -0.820 18.398 -B9M H H H 0 12.376 -0.935 20.531 +B9M C16 C16 C CH3 0 7.341 0.425 21.005 +B9M C15 C15 C CH2 0 6.884 -0.649 20.046 +B9M C14 C14 C CH2 0 5.390 -0.715 19.790 +B9M C13 C13 C CSP 0 5.036 -1.805 18.874 +B9M C12 C12 C CSP 0 4.771 -2.698 18.124 +B9M C11 C11 C C1 0 4.498 -3.768 17.222 +B9M C10 C10 C C1 0 5.051 -3.836 15.987 +B9M C9 C9 C CH2 0 4.886 -4.976 15.021 +B9M C8 C8 C CH2 0 5.728 -6.235 15.302 +B9M C7 C7 C CH2 0 7.244 -6.157 15.093 +B9M C6 C6 C CH2 0 8.130 -5.786 16.289 +B9M C5 C5 C CH2 0 8.717 -4.374 16.325 +B9M C4 C4 C CH2 0 9.315 -3.935 17.660 +B9M C3 C3 C CH2 0 9.966 -2.552 17.678 +B9M C2 C2 C CH2 0 10.559 -2.131 19.022 +B9M C1 C1 C CH2 0 11.266 -0.794 19.042 +B9M O O O OH1 0 11.800 -0.507 20.324 +B9M H161 H161 H H 0 8.312 0.385 21.101 +B9M H162 H162 H H 0 6.925 0.285 21.877 +B9M H163 H163 H H 0 7.087 1.303 20.662 +B9M H151 H151 H H 0 7.175 -1.520 20.392 +B9M H152 H152 H H 0 7.337 -0.510 19.185 +B9M H141 H141 H H 0 5.095 0.138 19.409 +B9M H142 H142 H H 0 4.926 -0.846 20.644 +B9M H11 H11 H H 0 3.895 -4.467 17.511 +B9M H10 H10 H H 0 5.586 -3.106 15.708 +B9M H91C H91C H H 0 5.100 -4.653 14.120 +B9M H92C H92C H H 0 3.940 -5.234 15.004 +B9M H81C H81C H H 0 5.386 -6.955 14.728 +B9M H82C H82C H H 0 5.553 -6.515 16.227 +B9M H71C H71C H H 0 7.422 -5.521 14.364 +B9M H72C H72C H H 0 7.541 -7.034 14.767 +B9M H61C H61C H H 0 8.878 -6.422 16.315 +B9M H62C H62C H H 0 7.616 -5.928 17.115 +B9M H51C H51C H H 0 8.014 -3.735 16.077 +B9M H52C H52C H H 0 9.416 -4.316 15.637 +B9M H41C H41C H H 0 9.988 -4.598 17.932 +B9M H42C H42C H H 0 8.602 -3.950 18.337 +B9M H31C H31C H H 0 9.294 -1.888 17.410 +B9M H32C H32C H H 0 10.679 -2.536 17.001 +B9M H21C H21C H H 0 11.203 -2.815 19.312 +B9M H22C H22C H H 0 9.839 -2.101 19.689 +B9M H11C H11C H H 0 10.633 -0.088 18.791 +B9M H12C H12C H H 0 11.992 -0.800 18.384 +B9M H H H H 0 12.189 0.243 20.298 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B9M C16 C(CCHH)(H)3 +B9M C15 C(CCHH)(CH3)(H)2 +B9M C14 C(CCHH)(CC)(H)2 +B9M C13 C(CCHH)(CC) +B9M C12 C(CCH)(CC) +B9M C11 C(CCH)(CC)(H) +B9M C10 C(CCHH)(CCH)(H) +B9M C9 C(CCHH)(CCH)(H)2 +B9M C8 C(CCHH)2(H)2 +B9M C7 C(CCHH)2(H)2 +B9M C6 C(CCHH)2(H)2 +B9M C5 C(CCHH)2(H)2 +B9M C4 C(CCHH)2(H)2 +B9M C3 C(CCHH)2(H)2 +B9M C2 C(CCHH)(CHHO)(H)2 +B9M C1 C(CCHH)(OH)(H)2 +B9M O O(CCHH)(H) +B9M H161 H(CCHH) +B9M H162 H(CCHH) +B9M H163 H(CCHH) +B9M H151 H(CCCH) +B9M H152 H(CCCH) +B9M H141 H(CCCH) +B9M H142 H(CCCH) +B9M H11 H(CCC) +B9M H10 H(CCC) +B9M H91C H(CCCH) +B9M H92C H(CCCH) +B9M H81C H(CCCH) +B9M H82C H(CCCH) +B9M H71C H(CCCH) +B9M H72C H(CCCH) +B9M H61C H(CCCH) +B9M H62C H(CCCH) +B9M H51C H(CCCH) +B9M H52C H(CCCH) +B9M H41C H(CCCH) +B9M H42C H(CCCH) +B9M H31C H(CCCH) +B9M H32C H(CCCH) +B9M H21C H(CCCH) +B9M H22C H(CCCH) +B9M H11C H(CCHO) +B9M H12C H(CCHO) +B9M H H(OC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B9M C16 C15 SINGLE n 1.511 0.0200 1.511 0.0200 -B9M C15 C14 SINGLE n 1.526 0.0105 1.526 0.0105 -B9M C14 C13 SINGLE n 1.475 0.0200 1.475 0.0200 -B9M C13 C12 TRIPLE n 1.195 0.0100 1.195 0.0100 -B9M C12 C11 SINGLE n 1.426 0.0200 1.426 0.0200 -B9M C11 C10 DOUBLE n 1.338 0.0200 1.338 0.0200 -B9M C10 C9 SINGLE n 1.492 0.0200 1.492 0.0200 -B9M C9 C8 SINGLE n 1.497 0.0200 1.497 0.0200 -B9M C8 C7 SINGLE n 1.523 0.0117 1.523 0.0117 -B9M C7 C6 SINGLE n 1.509 0.0200 1.509 0.0200 -B9M C6 C5 SINGLE n 1.509 0.0200 1.509 0.0200 -B9M C5 C4 SINGLE n 1.509 0.0200 1.509 0.0200 -B9M C4 C3 SINGLE n 1.509 0.0200 1.509 0.0200 -B9M C3 C2 SINGLE n 1.509 0.0200 1.509 0.0200 -B9M C2 C1 SINGLE n 1.508 0.0200 1.508 0.0200 -B9M C1 O SINGLE n 1.417 0.0200 1.417 0.0200 -B9M C16 H161 SINGLE n 1.089 0.0100 0.973 0.0157 -B9M C16 H162 SINGLE n 1.089 0.0100 0.973 0.0157 -B9M C16 H163 SINGLE n 1.089 0.0100 0.973 0.0157 -B9M C15 H151 SINGLE n 1.089 0.0100 0.980 0.0146 -B9M C15 H152 SINGLE n 1.089 0.0100 0.980 0.0146 -B9M C14 H141 SINGLE n 1.089 0.0100 0.983 0.0183 -B9M C14 H142 SINGLE n 1.089 0.0100 0.983 0.0183 -B9M C11 H11 SINGLE n 1.082 0.0130 0.959 0.0106 -B9M C10 H10 SINGLE n 1.082 0.0130 0.952 0.0200 -B9M C9 H91C SINGLE n 1.089 0.0100 0.983 0.0180 -B9M C9 H92C SINGLE n 1.089 0.0100 0.983 0.0180 -B9M C8 H81C SINGLE n 1.089 0.0100 0.980 0.0160 -B9M C8 H82C SINGLE n 1.089 0.0100 0.980 0.0160 -B9M C7 H71C SINGLE n 1.089 0.0100 0.981 0.0163 -B9M C7 H72C SINGLE n 1.089 0.0100 0.981 0.0163 -B9M C6 H61C SINGLE n 1.089 0.0100 0.981 0.0163 -B9M C6 H62C SINGLE n 1.089 0.0100 0.981 0.0163 -B9M C5 H51C SINGLE n 1.089 0.0100 0.981 0.0163 -B9M C5 H52C SINGLE n 1.089 0.0100 0.981 0.0163 -B9M C4 H41C SINGLE n 1.089 0.0100 0.981 0.0163 -B9M C4 H42C SINGLE n 1.089 0.0100 0.981 0.0163 -B9M C3 H31C SINGLE n 1.089 0.0100 0.981 0.0163 -B9M C3 H32C SINGLE n 1.089 0.0100 0.981 0.0163 -B9M C2 H21C SINGLE n 1.089 0.0100 0.980 0.0166 -B9M C2 H22C SINGLE n 1.089 0.0100 0.980 0.0166 -B9M C1 H11C SINGLE n 1.089 0.0100 0.981 0.0174 -B9M C1 H12C SINGLE n 1.089 0.0100 0.981 0.0174 -B9M O H SINGLE n 0.970 0.0120 0.846 0.0200 +B9M C16 C15 SINGLE n 1.504 0.0200 1.504 0.0200 +B9M C15 C14 SINGLE n 1.508 0.0200 1.508 0.0200 +B9M C14 C13 SINGLE n 1.467 0.0116 1.467 0.0116 +B9M C13 C12 TRIPLE n 1.196 0.0100 1.196 0.0100 +B9M C12 C11 SINGLE n 1.426 0.0100 1.426 0.0100 +B9M C11 C10 DOUBLE n 1.349 0.0200 1.349 0.0200 +B9M C10 C9 SINGLE n 1.497 0.0176 1.497 0.0176 +B9M C9 C8 SINGLE n 1.532 0.0148 1.532 0.0148 +B9M C8 C7 SINGLE n 1.525 0.0102 1.525 0.0102 +B9M C7 C6 SINGLE n 1.523 0.0122 1.523 0.0122 +B9M C6 C5 SINGLE n 1.523 0.0122 1.523 0.0122 +B9M C5 C4 SINGLE n 1.523 0.0122 1.523 0.0122 +B9M C4 C3 SINGLE n 1.523 0.0122 1.523 0.0122 +B9M C3 C2 SINGLE n 1.523 0.0122 1.523 0.0122 +B9M C2 C1 SINGLE n 1.507 0.0200 1.507 0.0200 +B9M C1 O SINGLE n 1.418 0.0127 1.418 0.0127 +B9M C16 H161 SINGLE n 1.092 0.0100 0.976 0.0140 +B9M C16 H162 SINGLE n 1.092 0.0100 0.976 0.0140 +B9M C16 H163 SINGLE n 1.092 0.0100 0.976 0.0140 +B9M C15 H151 SINGLE n 1.092 0.0100 0.982 0.0151 +B9M C15 H152 SINGLE n 1.092 0.0100 0.982 0.0151 +B9M C14 H141 SINGLE n 1.092 0.0100 0.979 0.0200 +B9M C14 H142 SINGLE n 1.092 0.0100 0.979 0.0200 +B9M C11 H11 SINGLE n 1.085 0.0150 0.966 0.0200 +B9M C10 H10 SINGLE n 1.085 0.0150 0.947 0.0200 +B9M C9 H91C SINGLE n 1.092 0.0100 0.981 0.0200 +B9M C9 H92C SINGLE n 1.092 0.0100 0.981 0.0200 +B9M C8 H81C SINGLE n 1.092 0.0100 0.982 0.0161 +B9M C8 H82C SINGLE n 1.092 0.0100 0.982 0.0161 +B9M C7 H71C SINGLE n 1.092 0.0100 0.982 0.0163 +B9M C7 H72C SINGLE n 1.092 0.0100 0.982 0.0163 +B9M C6 H61C SINGLE n 1.092 0.0100 0.982 0.0163 +B9M C6 H62C SINGLE n 1.092 0.0100 0.982 0.0163 +B9M C5 H51C SINGLE n 1.092 0.0100 0.982 0.0163 +B9M C5 H52C SINGLE n 1.092 0.0100 0.982 0.0163 +B9M C4 H41C SINGLE n 1.092 0.0100 0.982 0.0163 +B9M C4 H42C SINGLE n 1.092 0.0100 0.982 0.0163 +B9M C3 H31C SINGLE n 1.092 0.0100 0.982 0.0163 +B9M C3 H32C SINGLE n 1.092 0.0100 0.982 0.0163 +B9M C2 H21C SINGLE n 1.092 0.0100 0.982 0.0163 +B9M C2 H22C SINGLE n 1.092 0.0100 0.982 0.0163 +B9M C1 H11C SINGLE n 1.092 0.0100 0.980 0.0132 +B9M C1 H12C SINGLE n 1.092 0.0100 0.980 0.0132 +B9M O H SINGLE n 0.972 0.0180 0.846 0.0200 loop_ _chem_comp_angle.comp_id @@ -127,87 +178,87 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B9M C15 C16 H161 109.554 1.50 -B9M C15 C16 H162 109.554 1.50 -B9M C15 C16 H163 109.554 1.50 -B9M H161 C16 H162 109.380 1.50 -B9M H161 C16 H163 109.380 1.50 -B9M H162 C16 H163 109.380 1.50 -B9M C16 C15 C14 113.054 3.00 -B9M C16 C15 H151 108.918 1.50 -B9M C16 C15 H152 108.918 1.50 -B9M C14 C15 H151 108.914 1.50 -B9M C14 C15 H152 108.914 1.50 -B9M H151 C15 H152 107.763 1.50 -B9M C15 C14 C13 112.608 2.15 -B9M C15 C14 H141 109.163 1.50 -B9M C15 C14 H142 109.163 1.50 -B9M C13 C14 H141 109.155 1.50 -B9M C13 C14 H142 109.155 1.50 -B9M H141 C14 H142 107.879 1.85 -B9M C14 C13 C12 180.000 3.00 -B9M C13 C12 C11 173.864 2.06 -B9M C12 C11 C10 121.036 2.85 -B9M C12 C11 H11 119.858 1.79 -B9M C10 C11 H11 119.105 1.50 -B9M C11 C10 C9 124.155 3.00 -B9M C11 C10 H10 118.501 1.50 -B9M C9 C10 H10 117.344 1.61 -B9M C10 C9 C8 113.226 1.94 -B9M C10 C9 H91C 108.886 1.50 -B9M C10 C9 H92C 108.886 1.50 -B9M C8 C9 H91C 108.819 1.50 -B9M C8 C9 H92C 108.819 1.50 -B9M H91C C9 H92C 107.922 1.50 -B9M C9 C8 C7 114.266 1.80 -B9M C9 C8 H81C 108.805 1.50 -B9M C9 C8 H82C 108.805 1.50 -B9M C7 C8 H81C 108.698 1.50 -B9M C7 C8 H82C 108.698 1.50 -B9M H81C C8 H82C 107.646 1.50 -B9M C8 C7 C6 114.243 1.69 -B9M C8 C7 H71C 108.698 1.50 -B9M C8 C7 H72C 108.698 1.50 -B9M C6 C7 H71C 108.698 1.50 -B9M C6 C7 H72C 108.698 1.50 -B9M H71C C7 H72C 107.646 1.50 -B9M C7 C6 C5 114.243 1.69 -B9M C7 C6 H61C 108.698 1.50 -B9M C7 C6 H62C 108.698 1.50 -B9M C5 C6 H61C 108.698 1.50 -B9M C5 C6 H62C 108.698 1.50 -B9M H61C C6 H62C 107.646 1.50 -B9M C6 C5 C4 114.243 1.69 -B9M C6 C5 H51C 108.698 1.50 -B9M C6 C5 H52C 108.698 1.50 -B9M C4 C5 H51C 108.698 1.50 -B9M C4 C5 H52C 108.698 1.50 -B9M H51C C5 H52C 107.646 1.50 -B9M C5 C4 C3 114.243 1.69 -B9M C5 C4 H41C 108.698 1.50 -B9M C5 C4 H42C 108.698 1.50 -B9M C3 C4 H41C 108.698 1.50 -B9M C3 C4 H42C 108.698 1.50 -B9M H41C C4 H42C 107.646 1.50 -B9M C4 C3 C2 113.259 1.53 -B9M C4 C3 H31C 108.698 1.50 -B9M C4 C3 H32C 108.698 1.50 -B9M C2 C3 H31C 108.902 1.50 -B9M C2 C3 H32C 108.902 1.50 -B9M H31C C3 H32C 107.646 1.50 -B9M C3 C2 C1 113.583 1.50 -B9M C3 C2 H21C 108.944 1.50 -B9M C3 C2 H22C 108.944 1.50 -B9M C1 C2 H21C 108.717 1.50 -B9M C1 C2 H22C 108.717 1.50 -B9M H21C C2 H22C 107.788 1.50 -B9M C2 C1 O 111.456 3.00 -B9M C2 C1 H11C 109.269 1.50 -B9M C2 C1 H12C 109.269 1.50 -B9M O C1 H11C 109.258 1.50 -B9M O C1 H12C 109.258 1.50 -B9M H11C C1 H12C 108.120 1.50 -B9M C1 O H 108.576 2.78 +B9M C15 C16 H161 109.544 1.50 +B9M C15 C16 H162 109.544 1.50 +B9M C15 C16 H163 109.544 1.50 +B9M H161 C16 H162 109.381 1.50 +B9M H161 C16 H163 109.381 1.50 +B9M H162 C16 H163 109.381 1.50 +B9M C16 C15 C14 112.692 3.00 +B9M C16 C15 H151 108.861 1.94 +B9M C16 C15 H152 108.861 1.94 +B9M C14 C15 H151 108.462 1.50 +B9M C14 C15 H152 108.462 1.50 +B9M H151 C15 H152 107.740 2.11 +B9M C15 C14 C13 112.471 3.00 +B9M C15 C14 H141 108.605 1.50 +B9M C15 C14 H142 108.605 1.50 +B9M C13 C14 H141 109.279 1.50 +B9M C13 C14 H142 109.279 1.50 +B9M H141 C14 H142 107.484 3.00 +B9M C14 C13 C12 180.000 3.00 +B9M C13 C12 C11 180.000 3.00 +B9M C12 C11 C10 123.048 1.70 +B9M C12 C11 H11 118.439 2.06 +B9M C10 C11 H11 118.513 3.00 +B9M C11 C10 C9 124.481 1.50 +B9M C11 C10 H10 117.737 3.00 +B9M C9 C10 H10 117.782 3.00 +B9M C10 C9 C8 114.050 3.00 +B9M C10 C9 H91C 108.809 1.50 +B9M C10 C9 H92C 108.809 1.50 +B9M C8 C9 H91C 108.792 1.50 +B9M C8 C9 H92C 108.792 1.50 +B9M H91C C9 H92C 107.682 2.95 +B9M C9 C8 C7 114.630 3.00 +B9M C9 C8 H81C 108.616 1.50 +B9M C9 C8 H82C 108.616 1.50 +B9M C7 C8 H81C 108.648 1.50 +B9M C7 C8 H82C 108.648 1.50 +B9M H81C C8 H82C 107.566 1.82 +B9M C8 C7 C6 114.444 3.00 +B9M C8 C7 H71C 108.648 1.50 +B9M C8 C7 H72C 108.648 1.50 +B9M C6 C7 H71C 108.648 1.50 +B9M C6 C7 H72C 108.648 1.50 +B9M H71C C7 H72C 107.566 1.82 +B9M C7 C6 C5 114.444 3.00 +B9M C7 C6 H61C 108.648 1.50 +B9M C7 C6 H62C 108.648 1.50 +B9M C5 C6 H61C 108.648 1.50 +B9M C5 C6 H62C 108.648 1.50 +B9M H61C C6 H62C 107.566 1.82 +B9M C6 C5 C4 114.444 3.00 +B9M C6 C5 H51C 108.648 1.50 +B9M C6 C5 H52C 108.648 1.50 +B9M C4 C5 H51C 108.648 1.50 +B9M C4 C5 H52C 108.648 1.50 +B9M H51C C5 H52C 107.566 1.82 +B9M C5 C4 C3 114.444 3.00 +B9M C5 C4 H41C 108.648 1.50 +B9M C5 C4 H42C 108.648 1.50 +B9M C3 C4 H41C 108.648 1.50 +B9M C3 C4 H42C 108.648 1.50 +B9M H41C C4 H42C 107.566 1.82 +B9M C4 C3 C2 113.373 3.00 +B9M C4 C3 H31C 108.648 1.50 +B9M C4 C3 H32C 108.648 1.50 +B9M C2 C3 H31C 108.850 1.50 +B9M C2 C3 H32C 108.850 1.50 +B9M H31C C3 H32C 107.566 1.82 +B9M C3 C2 C1 114.125 3.00 +B9M C3 C2 H21C 108.918 1.50 +B9M C3 C2 H22C 108.918 1.50 +B9M C1 C2 H21C 108.544 2.13 +B9M C1 C2 H22C 108.544 2.13 +B9M H21C C2 H22C 107.780 1.50 +B9M C2 C1 O 111.591 3.00 +B9M C2 C1 H11C 109.203 1.50 +B9M C2 C1 H12C 109.203 1.50 +B9M O C1 H11C 109.258 1.50 +B9M O C1 H12C 109.258 1.50 +B9M H11C C1 H12C 108.018 1.50 +B9M C1 O H 108.921 3.00 loop_ _chem_comp_tor.comp_id @@ -219,22 +270,19 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B9M sp3_sp3_1 C14 C15 C16 H161 180.000 10.0 3 -B9M sp3_sp3_49 C4 C5 C6 C7 180.000 10.0 3 -B9M sp3_sp3_58 C3 C4 C5 C6 180.000 10.0 3 -B9M sp3_sp3_67 C2 C3 C4 C5 180.000 10.0 3 -B9M sp3_sp3_76 C1 C2 C3 C4 180.000 10.0 3 -B9M sp3_sp3_85 O C1 C2 C3 180.000 10.0 3 -B9M sp3_sp3_94 C2 C1 O H 180.000 10.0 3 -B9M sp3_sp3_10 C13 C14 C15 C16 180.000 10.0 3 -B9M sp3_sp3_19 C12 C13 C14 C15 180.000 10.0 3 -B9M other_tor_1 C11 C12 C13 C14 180.000 10.0 1 -B9M other_tor_2 C13 C12 C11 C10 90.000 10.0 1 -B9M sp2_sp2_1 C9 C10 C11 C12 180.000 5.0 2 -B9M sp2_sp3_2 C11 C10 C9 C8 120.000 10.0 6 -B9M sp3_sp3_22 C7 C8 C9 C10 180.000 10.0 3 -B9M sp3_sp3_31 C6 C7 C8 C9 180.000 10.0 3 -B9M sp3_sp3_40 C5 C6 C7 C8 180.000 10.0 3 +B9M sp3_sp3_1 C14 C15 C16 H161 180.000 10.0 3 +B9M sp3_sp3_2 C4 C5 C6 C7 180.000 10.0 3 +B9M sp3_sp3_3 C3 C4 C5 C6 180.000 10.0 3 +B9M sp3_sp3_4 C2 C3 C4 C5 180.000 10.0 3 +B9M sp3_sp3_5 C1 C2 C3 C4 180.000 10.0 3 +B9M sp3_sp3_6 O C1 C2 C3 180.000 10.0 3 +B9M sp3_sp3_7 C2 C1 O H 180.000 10.0 3 +B9M sp3_sp3_8 C13 C14 C15 C16 180.000 10.0 3 +B9M sp2_sp2_1 C9 C10 C11 C12 180.000 5.0 2 +B9M sp2_sp3_1 C11 C10 C9 C8 120.000 20.0 6 +B9M sp3_sp3_9 C7 C8 C9 C10 180.000 10.0 3 +B9M sp3_sp3_10 C6 C7 C8 C9 180.000 10.0 3 +B9M sp3_sp3_11 C5 C6 C7 C8 180.000 10.0 3 loop_ _chem_comp_plane_atom.comp_id @@ -247,7 +295,7 @@ B9M plan-1 C12 0.020 B9M plan-1 H11 0.020 B9M plan-2 C10 0.020 B9M plan-2 C11 0.020 -B9M plan-2 C9 0.020 +B9M plan-2 C9 0.020 B9M plan-2 H10 0.020 loop_ @@ -256,20 +304,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -B9M SMILES ACDLabs 10.04 C(#C\C=C\CCCCCCCCCO)CCC -B9M SMILES_CANONICAL CACTVS 3.352 CCCC#C\C=C\CCCCCCCCCO -B9M SMILES CACTVS 3.352 CCCC#CC=CCCCCCCCCCO +B9M SMILES ACDLabs 10.04 "C(#C\C=C\CCCCCCCCCO)CCC" +B9M SMILES_CANONICAL CACTVS 3.352 CCCC#C\C=C\CCCCCCCCCO +B9M SMILES CACTVS 3.352 CCCC#CC=CCCCCCCCCCO B9M SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 CCCC#C\C=C\CCCCCCCCCO -B9M SMILES "OpenEye OEToolkits" 1.6.1 CCCC#CC=CCCCCCCCCCO -B9M InChI InChI 1.03 InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h6-7,17H,2-3,8-16H2,1H3/b7-6+ -B9M InChIKey InChI 1.03 CVGZIQCJXLSQQU-VOTSOKGWSA-N +B9M SMILES "OpenEye OEToolkits" 1.6.1 CCCC#CC=CCCCCCCCCCO +B9M InChI InChI 1.03 InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h6-7,17H,2-3,8-16H2,1H3/b7-6+ +B9M InChIKey InChI 1.03 CVGZIQCJXLSQQU-VOTSOKGWSA-N loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -B9M acedrg 243 "dictionary generator" -B9M acedrg_database 11 "data source" -B9M rdkit 2017.03.2 "Chemoinformatics tool" -B9M refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B9M acedrg 326 "dictionary generator" +B9M acedrg_database 12 "data source" +B9M rdkit 2023.03.3 "Chemoinformatics tool" +B9M servalcat 0.4.120 'optimization tool' diff --git a/b/B9T.cif b/b/B9T.cif index f3e3a8f2f..d7b85b928 100644 --- a/b/B9T.cif +++ b/b/B9T.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,127 +7,182 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -B9T B9T ~{N}-[(1~{R},2~{S})-1-(2-bromanyl-4-cyano-phenoxy)-1-(2-cyclopropylpyrimidin-5-yl)propan-2-yl]-2,2-bis(fluoranyl)propanamide NON-POLYMER 48 29 . -# +B9T B9T "~{N}-[(1~{R},2~{S})-1-(2-bromanyl-4-cyano-phenoxy)-1-(2-cyclopropylpyrimidin-5-yl)propan-2-yl]-2,2-bis(fluoranyl)propanamide" NON-POLYMER 48 29 . + data_comp_B9T -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B9T C1 C CH3 0 -31.523 -17.495 10.958 -B9T C2 C CH1 0 -32.868 -17.987 11.474 -B9T C7 C CR16 0 -34.529 -21.036 12.211 -B9T C9 C CR6 0 -36.814 -20.832 12.586 -B9T C11 C CR16 0 -35.736 -19.219 11.306 -B9T C12 C CH1 0 -38.060 -21.352 13.206 -B9T C13 C CH2 0 -38.863 -20.511 14.143 -B9T C14 C CH2 0 -38.123 -21.669 14.664 -B9T C16 C CR6 0 -33.560 -20.131 8.519 -B9T C19 C CR6 0 -33.878 -22.052 6.492 -B9T C20 C CR16 0 -34.076 -20.701 6.216 -B9T C21 C CR6 0 -33.916 -19.764 7.216 -B9T N25 N NH1 0 -32.825 -18.076 12.931 -B9T C4 C CH1 0 -33.263 -19.338 10.839 -B9T C6 C CR6 0 -34.532 -19.879 11.456 -B9T N8 N NRD6 0 -35.655 -21.512 12.769 -B9T N10 N NRD6 0 -36.867 -19.688 11.861 -B9T O15 O O2 0 -33.429 -19.091 9.422 -B9T C17 C CR16 0 -33.361 -21.488 8.777 -B9T C18 C CR16 0 -33.521 -22.434 7.779 -B9T BR2 BR BR 0 -34.194 -17.939 6.801 -B9T C23 C CSP 0 -34.042 -23.039 5.455 -B9T N24 N NSP 0 -34.269 -23.815 4.635 -B9T C26 C C 0 -33.687 -17.480 13.772 -B9T O27 O O 0 -34.445 -16.566 13.452 -B9T C28 C CT 0 -33.718 -17.970 15.207 -B9T C29 C CH3 0 -34.576 -19.201 15.428 -B9T F30 F F 0 -32.457 -18.258 15.615 -B9T F31 F F 0 -34.177 -16.986 16.021 -B9T H1 H H 0 -30.955 -17.237 11.705 -B9T H2 H H 0 -31.659 -16.724 10.381 -B9T H3 H H 0 -31.082 -18.200 10.451 -B9T H4 H H 0 -33.548 -17.316 11.222 -B9T H5 H H 0 -33.723 -21.504 12.334 -B9T H6 H H 0 -35.765 -18.427 10.801 -B9T H7 H H 0 -38.589 -21.946 12.638 -B9T H8 H H 0 -38.528 -19.622 14.352 -B9T H9 H H 0 -39.832 -20.574 14.089 -B9T H10 H H 0 -37.327 -21.501 15.197 -B9T H11 H H 0 -38.631 -22.453 14.935 -B9T H12 H H 0 -34.317 -20.425 5.355 -B9T H13 H H 0 -32.176 -18.559 13.261 -B9T H14 H H 0 -32.526 -19.986 10.981 -B9T H15 H H 0 -33.120 -21.771 9.641 -B9T H16 H H 0 -33.384 -23.344 7.981 -B9T H17 H H 0 -35.263 -19.006 16.089 -B9T H18 H H 0 -34.020 -19.933 15.750 -B9T H19 H H 0 -35.000 -19.464 14.592 +B9T C1 C1 C CH3 0 -31.487 -17.550 10.918 +B9T C2 C2 C CH1 0 -32.836 -18.013 11.454 +B9T C7 C3 C CR16 0 -34.589 -20.958 12.321 +B9T C9 C4 C CR6 0 -36.860 -20.864 12.660 +B9T C11 C5 C CR16 0 -35.874 -19.322 11.270 +B9T C12 C6 C CH1 0 -38.068 -21.411 13.292 +B9T C13 C7 C CH2 0 -38.919 -20.532 14.161 +B9T C14 C8 C CH2 0 -38.142 -21.602 14.779 +B9T C16 C9 C CR6 0 -33.669 -20.153 8.513 +B9T C19 C10 C CR6 0 -33.913 -21.918 6.355 +B9T C20 C11 C CR16 0 -34.100 -20.552 6.160 +B9T C21 C12 C CR6 0 -33.973 -19.692 7.233 +B9T N25 N1 N NH1 0 -32.771 -18.130 12.911 +B9T C4 C13 C CH1 0 -33.355 -19.330 10.828 +B9T C6 C14 C CR6 0 -34.620 -19.868 11.474 +B9T N8 N2 N N20 0 -35.687 -21.459 12.905 +B9T N10 N3 N N20 0 -36.983 -19.809 11.846 +B9T O15 O1 O O 0 -33.598 -19.115 9.408 +B9T C17 C15 C CR16 0 -33.483 -21.525 8.685 +B9T C18 C16 C CR16 0 -33.606 -22.392 7.621 +B9T BR2 BR1 BR BR 0 -34.231 -17.837 6.958 +B9T C23 C17 C CSP 0 -34.040 -22.828 5.245 +B9T N24 N4 N NSP 0 -34.140 -23.551 4.366 +B9T C26 C18 C C 0 -33.601 -17.589 13.821 +B9T O27 O2 O O 0 -34.544 -16.829 13.549 +B9T C28 C19 C CT 0 -33.394 -17.974 15.274 +B9T C29 C20 C CH3 0 -33.976 -19.312 15.654 +B9T F30 F1 F F 0 -32.058 -18.000 15.559 +B9T F31 F2 F F 0 -33.945 -17.031 16.097 +B9T H1 H1 H H 0 -31.225 -16.726 11.361 +B9T H2 H2 H H 0 -31.550 -17.391 9.960 +B9T H3 H3 H H 0 -30.814 -18.231 11.087 +B9T H4 H4 H H 0 -33.503 -17.318 11.233 +B9T H5 H5 H H 0 -33.756 -21.372 12.496 +B9T H6 H6 H H 0 -35.953 -18.571 10.698 +B9T H7 H7 H H 0 -38.552 -22.073 12.755 +B9T H8 H8 H H 0 -39.881 -20.643 14.109 +B9T H9 H9 H H 0 -38.625 -19.619 14.302 +B9T H10 H10 H H 0 -38.636 -22.365 15.118 +B9T H11 H11 H H 0 -37.366 -21.353 15.305 +B9T H12 H12 H H 0 -34.308 -20.209 5.313 +B9T H13 H13 H H 0 -32.124 -18.620 13.217 +B9T H14 H14 H H 0 -32.641 -20.002 10.929 +B9T H15 H15 H H 0 -33.273 -21.872 9.543 +B9T H16 H16 H H 0 -33.478 -23.315 7.762 +B9T H17 H17 H H 0 -33.807 -19.486 16.597 +B9T H18 H18 H H 0 -33.562 -20.012 15.117 +B9T H19 H19 H H 0 -34.937 -19.308 15.493 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B9T C1 C(CCHN)(H)3 +B9T C2 C(CC[6a]HO)(CH3)(NCH)(H) +B9T C7 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<4>,1|H<1>,1|N<2>} +B9T C9 C[6a](C[3]C[3]2H)(N[6a]C[6a])2{1|C<3>,6|H<1>} +B9T C11 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<4>,1|H<1>,1|N<2>} +B9T C12 C[3](C[6a]N[6a]2)(C[3]C[3]HH)2(H){2|C<3>} +B9T C13 C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|N<2>} +B9T C14 C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|N<2>} +B9T C16 C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +B9T C19 C[6a](C[6a]C[6a]H)2(CN){1|Br<1>,1|C<3>,1|H<1>} +B9T C20 C[6a](C[6a]C[6a]Br)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|O<2>} +B9T C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(Br){1|C<2>,1|C<3>,1|H<1>} +B9T N25 N(CCCH)(CCO)(H) +B9T C4 C(C[6a]C[6a]2)(OC[6a])(CCHN)(H) +B9T C6 C[6a](C[6a]N[6a]H)2(CCHO){1|C<3>} +B9T N8 N[6a](C[6a]N[6a]C[3])(C[6a]C[6a]H){1|C<3>,1|H<1>,3|C<4>} +B9T N10 N[6a](C[6a]N[6a]C[3])(C[6a]C[6a]H){1|C<3>,1|H<1>,3|C<4>} +B9T O15 O(C[6a]C[6a]2)(CC[6a]CH) +B9T C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|Br<1>,1|C<2>,1|C<3>} +B9T C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +B9T BR2 Br(C[6a]C[6a]2) +B9T C23 C(C[6a]C[6a]2)(N) +B9T N24 N(CC[6a]) +B9T C26 C(CCFF)(NCH)(O) +B9T O27 O(CCN) +B9T C28 C(CH3)(CNO)(F)2 +B9T C29 C(CCFF)(H)3 +B9T F30 F(CCCF) +B9T F31 F(CCCF) +B9T H1 H(CCHH) +B9T H2 H(CCHH) +B9T H3 H(CCHH) +B9T H4 H(CCCN) +B9T H5 H(C[6a]C[6a]N[6a]) +B9T H6 H(C[6a]C[6a]N[6a]) +B9T H7 H(C[3]C[6a]C[3]2) +B9T H8 H(C[3]C[3]2H) +B9T H9 H(C[3]C[3]2H) +B9T H10 H(C[3]C[3]2H) +B9T H11 H(C[3]C[3]2H) +B9T H12 H(C[6a]C[6a]2) +B9T H13 H(NCC) +B9T H14 H(CC[6a]CO) +B9T H15 H(C[6a]C[6a]2) +B9T H16 H(C[6a]C[6a]2) +B9T H17 H(CCHH) +B9T H18 H(CCHH) +B9T H19 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B9T C23 N24 TRIPLE n 1.149 0.0200 1.149 0.0200 -B9T C19 C23 SINGLE n 1.441 0.0104 1.441 0.0104 -B9T C19 C20 DOUBLE y 1.392 0.0107 1.392 0.0107 -B9T C19 C18 SINGLE y 1.387 0.0100 1.387 0.0100 -B9T C20 C21 SINGLE y 1.369 0.0200 1.369 0.0200 -B9T C17 C18 DOUBLE y 1.379 0.0100 1.379 0.0100 -B9T C21 BR2 SINGLE n 1.892 0.0105 1.892 0.0105 -B9T C16 C21 DOUBLE y 1.393 0.0100 1.393 0.0100 -B9T C16 C17 SINGLE y 1.386 0.0100 1.386 0.0100 -B9T C16 O15 SINGLE n 1.369 0.0147 1.369 0.0147 -B9T C4 O15 SINGLE n 1.441 0.0129 1.441 0.0129 -B9T C4 C6 SINGLE n 1.510 0.0100 1.510 0.0100 -B9T C2 C4 SINGLE n 1.538 0.0143 1.538 0.0143 -B9T C1 C2 SINGLE n 1.519 0.0100 1.519 0.0100 -B9T C11 C6 SINGLE y 1.380 0.0100 1.380 0.0100 -B9T C7 C6 DOUBLE y 1.380 0.0100 1.380 0.0100 -B9T C11 N10 DOUBLE y 1.340 0.0101 1.340 0.0101 -B9T C2 N25 SINGLE n 1.455 0.0100 1.455 0.0100 -B9T C7 N8 SINGLE y 1.340 0.0101 1.340 0.0101 -B9T C9 N10 SINGLE y 1.338 0.0171 1.338 0.0171 -B9T C9 N8 DOUBLE y 1.338 0.0171 1.338 0.0171 -B9T C9 C12 SINGLE n 1.486 0.0100 1.486 0.0100 -B9T N25 C26 SINGLE n 1.337 0.0106 1.337 0.0106 -B9T C12 C13 SINGLE n 1.494 0.0189 1.494 0.0189 -B9T C13 C14 SINGLE n 1.469 0.0119 1.469 0.0119 -B9T C12 C14 SINGLE n 1.494 0.0189 1.494 0.0189 -B9T C26 O27 DOUBLE n 1.229 0.0102 1.229 0.0102 -B9T C26 C28 SINGLE n 1.511 0.0115 1.511 0.0115 -B9T C28 F30 SINGLE n 1.356 0.0100 1.356 0.0100 -B9T C28 C29 SINGLE n 1.505 0.0200 1.505 0.0200 -B9T C28 F31 SINGLE n 1.356 0.0100 1.356 0.0100 -B9T C1 H1 SINGLE n 1.089 0.0100 0.973 0.0146 -B9T C1 H2 SINGLE n 1.089 0.0100 0.973 0.0146 -B9T C1 H3 SINGLE n 1.089 0.0100 0.973 0.0146 -B9T C2 H4 SINGLE n 1.089 0.0100 0.988 0.0112 -B9T C7 H5 SINGLE n 1.082 0.0130 0.940 0.0200 -B9T C11 H6 SINGLE n 1.082 0.0130 0.940 0.0200 -B9T C12 H7 SINGLE n 1.089 0.0100 0.977 0.0200 -B9T C13 H8 SINGLE n 1.089 0.0100 0.973 0.0100 -B9T C13 H9 SINGLE n 1.089 0.0100 0.973 0.0100 -B9T C14 H10 SINGLE n 1.089 0.0100 0.973 0.0100 -B9T C14 H11 SINGLE n 1.089 0.0100 0.973 0.0100 -B9T C20 H12 SINGLE n 1.082 0.0130 0.936 0.0135 -B9T N25 H13 SINGLE n 1.016 0.0100 0.872 0.0200 -B9T C4 H14 SINGLE n 1.089 0.0100 0.991 0.0100 -B9T C17 H15 SINGLE n 1.082 0.0130 0.942 0.0170 -B9T C18 H16 SINGLE n 1.082 0.0130 0.942 0.0184 -B9T C29 H17 SINGLE n 1.089 0.0100 0.973 0.0141 -B9T C29 H18 SINGLE n 1.089 0.0100 0.973 0.0141 -B9T C29 H19 SINGLE n 1.089 0.0100 0.973 0.0141 +B9T C23 N24 TRIPLE n 1.143 0.0104 1.143 0.0104 +B9T C19 C23 SINGLE n 1.441 0.0105 1.441 0.0105 +B9T C19 C20 DOUBLE y 1.394 0.0100 1.394 0.0100 +B9T C19 C18 SINGLE y 1.389 0.0109 1.389 0.0109 +B9T C20 C21 SINGLE y 1.380 0.0120 1.380 0.0120 +B9T C17 C18 DOUBLE y 1.379 0.0100 1.379 0.0100 +B9T C21 BR2 SINGLE n 1.892 0.0103 1.892 0.0103 +B9T C16 C21 DOUBLE y 1.392 0.0100 1.392 0.0100 +B9T C16 C17 SINGLE y 1.387 0.0100 1.387 0.0100 +B9T C16 O15 SINGLE n 1.363 0.0100 1.363 0.0100 +B9T C4 O15 SINGLE n 1.442 0.0145 1.442 0.0145 +B9T C4 C6 SINGLE n 1.513 0.0100 1.513 0.0100 +B9T C2 C4 SINGLE n 1.541 0.0100 1.541 0.0100 +B9T C1 C2 SINGLE n 1.519 0.0100 1.519 0.0100 +B9T C11 C6 SINGLE y 1.381 0.0100 1.381 0.0100 +B9T C7 C6 DOUBLE y 1.381 0.0100 1.381 0.0100 +B9T C11 N10 DOUBLE y 1.341 0.0100 1.341 0.0100 +B9T C2 N25 SINGLE n 1.456 0.0100 1.456 0.0100 +B9T C7 N8 SINGLE y 1.341 0.0100 1.341 0.0100 +B9T C9 N10 SINGLE y 1.337 0.0100 1.337 0.0100 +B9T C9 N8 DOUBLE y 1.337 0.0100 1.337 0.0100 +B9T C9 C12 SINGLE n 1.466 0.0100 1.466 0.0100 +B9T N25 C26 SINGLE n 1.327 0.0156 1.327 0.0156 +B9T C12 C13 SINGLE n 1.499 0.0100 1.499 0.0100 +B9T C13 C14 SINGLE n 1.460 0.0100 1.460 0.0100 +B9T C12 C14 SINGLE n 1.499 0.0100 1.499 0.0100 +B9T C26 O27 DOUBLE n 1.234 0.0183 1.234 0.0183 +B9T C26 C28 SINGLE n 1.513 0.0100 1.513 0.0100 +B9T C28 F30 SINGLE n 1.363 0.0200 1.363 0.0200 +B9T C28 C29 SINGLE n 1.505 0.0200 1.505 0.0200 +B9T C28 F31 SINGLE n 1.363 0.0200 1.363 0.0200 +B9T C1 H1 SINGLE n 1.092 0.0100 0.972 0.0148 +B9T C1 H2 SINGLE n 1.092 0.0100 0.972 0.0148 +B9T C1 H3 SINGLE n 1.092 0.0100 0.972 0.0148 +B9T C2 H4 SINGLE n 1.092 0.0100 0.988 0.0112 +B9T C7 H5 SINGLE n 1.085 0.0150 0.947 0.0200 +B9T C11 H6 SINGLE n 1.085 0.0150 0.947 0.0200 +B9T C12 H7 SINGLE n 1.092 0.0100 0.980 0.0100 +B9T C13 H8 SINGLE n 1.092 0.0100 0.970 0.0100 +B9T C13 H9 SINGLE n 1.092 0.0100 0.970 0.0100 +B9T C14 H10 SINGLE n 1.092 0.0100 0.970 0.0100 +B9T C14 H11 SINGLE n 1.092 0.0100 0.970 0.0100 +B9T C20 H12 SINGLE n 1.085 0.0150 0.938 0.0165 +B9T N25 H13 SINGLE n 1.013 0.0120 0.860 0.0200 +B9T C4 H14 SINGLE n 1.092 0.0100 0.984 0.0163 +B9T C17 H15 SINGLE n 1.085 0.0150 0.950 0.0100 +B9T C18 H16 SINGLE n 1.085 0.0150 0.942 0.0182 +B9T C29 H17 SINGLE n 1.092 0.0100 0.974 0.0137 +B9T C29 H18 SINGLE n 1.092 0.0100 0.974 0.0137 +B9T C29 H19 SINGLE n 1.092 0.0100 0.974 0.0137 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -136,94 +190,95 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B9T C2 C1 H1 109.757 1.50 -B9T C2 C1 H2 109.757 1.50 -B9T C2 C1 H3 109.757 1.50 -B9T H1 C1 H2 109.386 1.50 -B9T H1 C1 H3 109.386 1.50 -B9T H2 C1 H3 109.386 1.50 -B9T C4 C2 C1 111.094 2.85 -B9T C4 C2 N25 111.308 2.28 -B9T C4 C2 H4 109.155 1.50 -B9T C1 C2 N25 109.783 1.50 -B9T C1 C2 H4 108.549 1.50 -B9T N25 C2 H4 108.194 1.50 -B9T C6 C7 N8 122.089 1.50 -B9T C6 C7 H5 118.933 1.50 -B9T N8 C7 H5 118.978 1.50 -B9T N10 C9 N8 120.650 1.86 -B9T N10 C9 C12 119.675 1.90 -B9T N8 C9 C12 119.675 1.90 -B9T C6 C11 N10 122.089 1.50 -B9T C6 C11 H6 118.933 1.50 -B9T N10 C11 H6 118.978 1.50 -B9T C9 C12 C13 121.179 2.93 -B9T C9 C12 C14 121.179 2.93 -B9T C9 C12 H7 114.259 2.89 -B9T C13 C12 C14 58.853 1.50 -B9T C13 C12 H7 114.403 1.50 -B9T C14 C12 H7 114.403 1.50 -B9T C12 C13 C14 60.077 2.22 -B9T C12 C13 H8 117.642 1.50 -B9T C12 C13 H9 117.642 1.50 -B9T C14 C13 H8 118.050 1.50 -B9T C14 C13 H9 118.050 1.50 -B9T H8 C13 H9 114.395 1.72 -B9T C13 C14 C12 60.077 2.22 -B9T C13 C14 H10 118.050 1.50 -B9T C13 C14 H11 118.050 1.50 -B9T C12 C14 H10 117.642 1.50 -B9T C12 C14 H11 117.642 1.50 -B9T H10 C14 H11 114.395 1.72 -B9T C21 C16 C17 118.380 1.50 -B9T C21 C16 O15 119.095 2.06 -B9T C17 C16 O15 122.525 3.00 -B9T C23 C19 C20 120.218 1.50 -B9T C23 C19 C18 120.369 1.50 -B9T C20 C19 C18 119.413 1.50 -B9T C19 C20 C21 120.161 1.50 -B9T C19 C20 H12 120.113 1.50 -B9T C21 C20 H12 119.726 1.50 -B9T C20 C21 BR2 119.094 1.50 -B9T C20 C21 C16 121.678 1.50 -B9T BR2 C21 C16 119.228 1.50 -B9T C2 N25 C26 123.696 1.63 -B9T C2 N25 H13 117.552 3.00 -B9T C26 N25 H13 118.752 1.94 -B9T O15 C4 C6 109.467 2.55 -B9T O15 C4 C2 107.754 2.90 -B9T O15 C4 H14 109.225 1.50 -B9T C6 C4 C2 111.525 1.84 -B9T C6 C4 H14 108.968 1.50 -B9T C2 C4 H14 109.155 1.50 -B9T C4 C6 C11 120.526 1.56 -B9T C4 C6 C7 120.526 1.56 -B9T C11 C6 C7 118.947 1.50 -B9T C7 N8 C9 118.112 1.58 -B9T C11 N10 C9 118.112 1.58 -B9T C16 O15 C4 117.352 1.50 -B9T C18 C17 C16 120.100 1.50 -B9T C18 C17 H15 120.034 1.50 -B9T C16 C17 H15 119.866 1.50 -B9T C19 C18 C17 120.268 1.50 -B9T C19 C18 H16 120.257 1.50 -B9T C17 C18 H16 119.475 1.50 -B9T N24 C23 C19 177.968 1.50 -B9T N25 C26 O27 124.028 1.50 -B9T N25 C26 C28 117.239 1.54 -B9T O27 C26 C28 118.732 1.50 -B9T C26 C28 F30 108.841 1.70 -B9T C26 C28 C29 113.126 1.50 -B9T C26 C28 F31 108.841 1.70 -B9T F30 C28 C29 107.354 1.50 -B9T F30 C28 F31 106.563 1.50 -B9T C29 C28 F31 107.354 1.50 -B9T C28 C29 H17 109.537 1.50 -B9T C28 C29 H18 109.537 1.50 -B9T C28 C29 H19 109.537 1.50 -B9T H17 C29 H18 109.399 1.50 -B9T H17 C29 H19 109.399 1.50 -B9T H18 C29 H19 109.399 1.50 +B9T C2 C1 H1 109.757 1.50 +B9T C2 C1 H2 109.757 1.50 +B9T C2 C1 H3 109.757 1.50 +B9T H1 C1 H2 109.365 1.60 +B9T H1 C1 H3 109.365 1.60 +B9T H2 C1 H3 109.365 1.60 +B9T C4 C2 C1 113.151 1.57 +B9T C4 C2 N25 111.258 3.00 +B9T C4 C2 H4 107.020 1.50 +B9T C1 C2 N25 109.815 2.23 +B9T C1 C2 H4 108.549 1.50 +B9T N25 C2 H4 108.053 1.50 +B9T C6 C7 N8 122.721 1.50 +B9T C6 C7 H5 118.633 1.50 +B9T N8 C7 H5 118.646 1.50 +B9T N10 C9 N8 122.626 1.50 +B9T N10 C9 C12 118.687 1.50 +B9T N8 C9 C12 118.687 1.50 +B9T C6 C11 N10 122.721 1.50 +B9T C6 C11 H6 118.633 1.50 +B9T N10 C11 H6 118.646 1.50 +B9T C9 C12 C13 120.080 1.50 +B9T C9 C12 C14 120.080 1.50 +B9T C9 C12 H7 114.331 3.00 +B9T C13 C12 C14 58.285 1.50 +B9T C13 C12 H7 115.586 1.50 +B9T C14 C12 H7 115.586 1.50 +B9T C12 C13 C14 60.857 1.50 +B9T C12 C13 H8 117.687 1.50 +B9T C12 C13 H9 117.687 1.50 +B9T C14 C13 H8 117.859 1.50 +B9T C14 C13 H9 117.859 1.50 +B9T H8 C13 H9 114.636 2.40 +B9T C13 C14 C12 60.857 1.50 +B9T C13 C14 H10 117.859 1.50 +B9T C13 C14 H11 117.859 1.50 +B9T C12 C14 H10 117.687 1.50 +B9T C12 C14 H11 117.687 1.50 +B9T H10 C14 H11 114.636 2.40 +B9T C21 C16 C17 118.736 1.50 +B9T C21 C16 O15 119.184 3.00 +B9T C17 C16 O15 122.080 3.00 +B9T C23 C19 C20 119.695 1.50 +B9T C23 C19 C18 120.443 1.50 +B9T C20 C19 C18 119.862 1.50 +B9T C19 C20 C21 119.172 1.50 +B9T C19 C20 H12 121.059 1.50 +B9T C21 C20 H12 119.769 2.41 +B9T C20 C21 BR2 119.422 1.50 +B9T C20 C21 C16 121.005 1.50 +B9T BR2 C21 C16 119.572 1.50 +B9T C2 N25 C26 123.526 3.00 +B9T C2 N25 H13 117.653 3.00 +B9T C26 N25 H13 118.805 3.00 +B9T O15 C4 C6 110.306 3.00 +B9T O15 C4 C2 107.825 3.00 +B9T O15 C4 H14 109.368 1.50 +B9T C6 C4 C2 114.153 3.00 +B9T C6 C4 H14 109.046 1.50 +B9T C2 C4 H14 108.333 1.50 +B9T C4 C6 C11 121.500 2.77 +B9T C4 C6 C7 121.500 2.77 +B9T C11 C6 C7 117.001 3.00 +B9T C7 N8 C9 117.465 1.50 +B9T C11 N10 C9 117.465 1.50 +B9T C16 O15 C4 117.701 1.50 +B9T C18 C17 C16 120.502 1.50 +B9T C18 C17 H15 119.828 1.50 +B9T C16 C17 H15 119.670 1.50 +B9T C19 C18 C17 120.723 1.50 +B9T C19 C18 H16 120.013 1.50 +B9T C17 C18 H16 119.264 1.50 +B9T N24 C23 C19 180.000 3.00 +B9T N25 C26 O27 124.059 1.64 +B9T N25 C26 C28 117.156 2.25 +B9T O27 C26 C28 118.785 1.50 +B9T C26 C28 F30 108.730 2.57 +B9T C26 C28 C29 112.777 3.00 +B9T C26 C28 F31 108.730 2.57 +B9T F30 C28 C29 106.832 3.00 +B9T F30 C28 F31 106.452 1.50 +B9T C29 C28 F31 106.832 3.00 +B9T C28 C29 H17 109.543 1.50 +B9T C28 C29 H18 109.543 1.50 +B9T C28 C29 H19 109.543 1.50 +B9T H17 C29 H18 109.379 1.50 +B9T H17 C29 H19 109.379 1.50 +B9T H18 C29 H19 109.379 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -234,31 +289,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B9T sp3_sp3_31 H1 C1 C2 C4 180.000 10.0 3 -B9T const_22 H12 C20 C21 BR2 0.000 10.0 2 -B9T sp3_sp3_41 C13 C12 C14 H10 -60.000 10.0 3 -B9T sp2_sp3_3 C11 C6 C4 H14 30.000 10.0 6 -B9T sp2_sp3_1 C11 C6 C4 O15 150.000 10.0 6 -B9T const_33 H15 C17 C18 C19 180.000 10.0 2 -B9T sp2_sp3_9 C26 N25 C2 H4 -120.000 10.0 6 -B9T sp3_sp3_24 C1 C2 C4 H14 60.000 10.0 3 -B9T sp2_sp3_23 O27 C26 C28 F30 -60.000 10.0 6 -B9T sp3_sp3_55 C4 C6 C7 N8 -60.000 10.0 3 -B9T const_sp2_sp2_3 C4 C6 C7 N8 180.000 5.0 2 -B9T sp2_sp3_13 N10 C9 C12 C14 150.000 10.0 6 -B9T const_13 N10 C9 N8 C7 0.000 10.0 2 -B9T const_11 N8 C9 N10 C11 0.000 10.0 2 -B9T sp2_sp3_16 N8 C9 C12 C14 -30.000 10.0 6 -B9T const_sp2_sp2_6 N10 C11 C6 C4 180.000 5.0 2 -B9T const_sp2_sp2_9 C6 C11 N10 C9 0.000 5.0 2 -B9T sp3_sp3_1 C9 C12 C13 C14 60.000 10.0 3 -B9T sp3_sp3_46 H7 C12 C14 C13 -60.000 10.0 3 -B9T const_20 C19 C20 C21 BR2 180.000 10.0 2 -B9T sp3_sp3_19 C6 C4 O15 C16 180.000 10.0 3 -B9T sp2_sp2_1 C21 C16 O15 C4 180.000 5.0 2 -B9T const_27 C17 C18 C19 C20 0.000 10.0 2 -B9T const_30 H16 C18 C19 C23 0.000 10.0 2 -B9T const_35 C21 C16 C17 C18 0.000 10.0 2 +B9T sp3_sp3_1 H1 C1 C2 C4 180.000 10.0 3 +B9T const_0 C19 C20 C21 BR2 180.000 0.0 1 +B9T sp2_sp2_1 O27 C26 N25 C2 0.000 5.0 2 +B9T sp2_sp3_1 C11 C6 C4 O15 150.000 20.0 6 +B9T sp2_sp3_2 C2 C4 O15 C16 -60.000 20.0 3 +B9T const_1 C16 C17 C18 C19 0.000 0.0 1 +B9T sp2_sp3_3 C26 N25 C2 C4 0.000 20.0 6 +B9T sp3_sp3_2 C1 C2 C4 O15 180.000 10.0 3 +B9T sp2_sp3_4 N25 C26 C28 F30 120.000 20.0 6 +B9T sp3_sp3_3 C26 C28 C29 H18 60.000 10.0 3 +B9T const_2 C4 C6 C7 N8 180.000 0.0 1 +B9T const_3 C6 C7 N8 C9 0.000 0.0 1 +B9T const_4 N10 C9 N8 C7 0.000 0.0 1 +B9T const_5 N8 C9 N10 C11 0.000 0.0 1 +B9T sp2_sp3_5 N10 C9 C12 C13 -90.000 20.0 6 +B9T const_6 N10 C11 C6 C4 180.000 0.0 1 +B9T const_7 C6 C11 N10 C9 0.000 0.0 1 +B9T sp3_sp3_4 C9 C12 C13 C14 60.000 10.0 3 +B9T sp3_sp3_5 C9 C12 C14 H10 180.000 10.0 3 +B9T const_8 O15 C16 C21 BR2 0.000 0.0 1 +B9T sp2_sp2_2 C21 C16 O15 C4 180.000 5.0 2 +B9T const_9 O15 C16 C17 C18 180.000 0.0 1 +B9T const_10 C23 C19 C20 C21 180.000 0.0 1 +B9T const_11 C17 C18 C19 C23 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -267,63 +322,87 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -B9T chir_1 C2 N25 C4 C1 positive -B9T chir_2 C12 C9 C13 C14 both -B9T chir_3 C4 O15 C2 C6 negative -B9T chir_4 C28 F30 F31 C26 both +B9T chir_1 C2 N25 C4 C1 positive +B9T chir_2 C4 O15 C2 C6 negative +B9T chir_3 C12 C9 C13 C14 both +B9T chir_4 C28 F30 F31 C26 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -B9T plan-1 BR2 0.020 -B9T plan-1 C16 0.020 -B9T plan-1 C17 0.020 -B9T plan-1 C18 0.020 -B9T plan-1 C19 0.020 -B9T plan-1 C20 0.020 -B9T plan-1 C21 0.020 -B9T plan-1 C23 0.020 -B9T plan-1 H12 0.020 -B9T plan-1 H15 0.020 -B9T plan-1 H16 0.020 -B9T plan-1 O15 0.020 -B9T plan-2 C11 0.020 -B9T plan-2 C12 0.020 -B9T plan-2 C4 0.020 -B9T plan-2 C6 0.020 -B9T plan-2 C7 0.020 -B9T plan-2 C9 0.020 -B9T plan-2 H5 0.020 -B9T plan-2 H6 0.020 -B9T plan-2 N10 0.020 -B9T plan-2 N8 0.020 -B9T plan-3 C2 0.020 -B9T plan-3 C26 0.020 -B9T plan-3 H13 0.020 -B9T plan-3 N25 0.020 -B9T plan-4 C26 0.020 -B9T plan-4 C28 0.020 -B9T plan-4 N25 0.020 -B9T plan-4 O27 0.020 +B9T plan-1 BR2 0.020 +B9T plan-1 C16 0.020 +B9T plan-1 C17 0.020 +B9T plan-1 C18 0.020 +B9T plan-1 C19 0.020 +B9T plan-1 C20 0.020 +B9T plan-1 C21 0.020 +B9T plan-1 C23 0.020 +B9T plan-1 H12 0.020 +B9T plan-1 H15 0.020 +B9T plan-1 H16 0.020 +B9T plan-1 O15 0.020 +B9T plan-2 C11 0.020 +B9T plan-2 C12 0.020 +B9T plan-2 C4 0.020 +B9T plan-2 C6 0.020 +B9T plan-2 C7 0.020 +B9T plan-2 C9 0.020 +B9T plan-2 H5 0.020 +B9T plan-2 H6 0.020 +B9T plan-2 N10 0.020 +B9T plan-2 N8 0.020 +B9T plan-3 C2 0.020 +B9T plan-3 C26 0.020 +B9T plan-3 H13 0.020 +B9T plan-3 N25 0.020 +B9T plan-4 C26 0.020 +B9T plan-4 C28 0.020 +B9T plan-4 N25 0.020 +B9T plan-4 O27 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B9T ring-1 C16 YES +B9T ring-1 C19 YES +B9T ring-1 C20 YES +B9T ring-1 C21 YES +B9T ring-1 C17 YES +B9T ring-1 C18 YES +B9T ring-2 C7 YES +B9T ring-2 C9 YES +B9T ring-2 C11 YES +B9T ring-2 C6 YES +B9T ring-2 N8 YES +B9T ring-2 N10 YES +B9T ring-3 C12 NO +B9T ring-3 C13 NO +B9T ring-3 C14 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -B9T InChI InChI 1.03 InChI=1S/C20H19BrF2N4O2/c1-11(27-19(28)20(2,22)23)17(14-9-25-18(26-10-14)13-4-5-13)29-16-6-3-12(8-24)7-15(16)21/h3,6-7,9-11,13,17H,4-5H2,1-2H3,(H,27,28)/t11-,17-/m0/s1 -B9T InChIKey InChI 1.03 LQEPRVHNDMBUPF-GTNSWQLSSA-N -B9T SMILES_CANONICAL CACTVS 3.385 C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc(cc1Br)C#N)c2cnc(nc2)C3CC3 -B9T SMILES CACTVS 3.385 C[CH](NC(=O)C(C)(F)F)[CH](Oc1ccc(cc1Br)C#N)c2cnc(nc2)C3CC3 -B9T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C[C@@H]([C@@H](c1cnc(nc1)C2CC2)Oc3ccc(cc3Br)C#N)NC(=O)C(C)(F)F -B9T SMILES "OpenEye OEToolkits" 2.0.6 CC(C(c1cnc(nc1)C2CC2)Oc3ccc(cc3Br)C#N)NC(=O)C(C)(F)F +B9T InChI InChI 1.03 "InChI=1S/C20H19BrF2N4O2/c1-11(27-19(28)20(2,22)23)17(14-9-25-18(26-10-14)13-4-5-13)29-16-6-3-12(8-24)7-15(16)21/h3,6-7,9-11,13,17H,4-5H2,1-2H3,(H,27,28)/t11-,17-/m0/s1" +B9T InChIKey InChI 1.03 LQEPRVHNDMBUPF-GTNSWQLSSA-N +B9T SMILES_CANONICAL CACTVS 3.385 "C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc(cc1Br)C#N)c2cnc(nc2)C3CC3" +B9T SMILES CACTVS 3.385 "C[CH](NC(=O)C(C)(F)F)[CH](Oc1ccc(cc1Br)C#N)c2cnc(nc2)C3CC3" +B9T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]([C@@H](c1cnc(nc1)C2CC2)Oc3ccc(cc3Br)C#N)NC(=O)C(C)(F)F" +B9T SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(c1cnc(nc1)C2CC2)Oc3ccc(cc3Br)C#N)NC(=O)C(C)(F)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -B9T acedrg 243 "dictionary generator" -B9T acedrg_database 11 "data source" -B9T rdkit 2017.03.2 "Chemoinformatics tool" -B9T refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B9T acedrg 326 "dictionary generator" +B9T acedrg_database 12 "data source" +B9T rdkit 2023.03.3 "Chemoinformatics tool" +B9T servalcat 0.4.120 'optimization tool' diff --git a/b/BC1.cif b/b/BC1.cif index 745d7bd35..46390112d 100644 --- a/b/BC1.cif +++ b/b/BC1.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,113 +7,161 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BC1 BC1 "3-{[(9-CYANO-9,10-DIHYDRO-10-METHYLACRIDIN-9-YL)CARBONYL]AMINO}PROPANOIC ACID" NON-POLYMER 41 25 . -# +BC1 BC1 "3-{[(9-CYANO-9,10-DIHYDRO-10-METHYLACRIDIN-9-YL)CARBONYL]AMINO}PROPANOIC ACID" NON-POLYMER 41 25 . + data_comp_BC1 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BC1 O1 O OC -1 -4.112 0.583 4.460 -BC1 C1 C C 0 -2.993 1.125 4.558 -BC1 O2 O O 0 -2.640 1.806 5.541 -BC1 C2 C CH2 0 -2.006 0.942 3.417 -BC1 C3 C CH2 0 -2.567 1.259 2.046 -BC1 N1 N NH1 0 -1.566 1.086 0.994 -BC1 C4 C C 0 -1.096 1.955 0.090 -BC1 O3 O O 0 -1.543 3.101 0.039 -BC1 C5 C CT 0 0.029 1.477 -0.867 -BC1 C6 C CSP 0 0.452 2.569 -1.780 -BC1 N2 N NSP 0 0.763 3.452 -2.446 -BC1 C7 C CR66 0 -0.486 0.295 -1.727 -BC1 C8 C CR16 0 -1.786 0.320 -2.249 -BC1 C9 C CR16 0 -2.274 -0.731 -3.006 -BC1 C10 C CR16 0 -1.476 -1.829 -3.261 -BC1 C11 C CR16 0 -0.188 -1.896 -2.760 -BC1 C12 C CR66 0 0.328 -0.843 -1.985 -BC1 N3 N NR6 0 1.637 -0.871 -1.486 -BC1 C13 C CR66 0 2.006 -0.124 -0.359 -BC1 C14 C CR66 0 1.263 1.046 -0.032 -BC1 C15 C CR16 0 1.654 1.798 1.086 -BC1 C16 C CR16 0 2.740 1.423 1.856 -BC1 C17 C CR16 0 3.466 0.287 1.526 -BC1 C18 C CR16 0 3.109 -0.484 0.435 -BC1 C19 C CH3 0 2.689 -1.605 -2.247 -BC1 H2 H H 0 -1.695 0.017 3.424 -BC1 H3 H H 0 -1.233 1.513 3.581 -BC1 H4 H H 0 -2.896 2.181 2.038 -BC1 H5 H H 0 -3.327 0.666 1.864 -BC1 H6 H H 0 -1.232 0.257 0.968 -BC1 H7 H H 0 -2.344 1.063 -2.085 -BC1 H8 H H 0 -3.153 -0.696 -3.349 -BC1 H9 H H 0 -1.810 -2.542 -3.778 -BC1 H10 H H 0 0.345 -2.655 -2.946 -BC1 H11 H H 0 1.170 2.573 1.322 -BC1 H12 H H 0 2.988 1.942 2.605 -BC1 H13 H H 0 4.207 0.034 2.050 -BC1 H14 H H 0 3.616 -1.254 0.222 -BC1 H15 H H 0 3.535 -1.166 -2.142 -BC1 H16 H H 0 2.465 -1.625 -3.179 -BC1 H17 H H 0 2.753 -2.503 -1.916 +BC1 O1 O1 O OC -1 5.456 1.310 2.123 +BC1 C1 C1 C C 0 5.024 0.197 1.756 +BC1 O2 O2 O O 0 5.737 -0.820 1.632 +BC1 C2 C2 C CH2 0 3.547 0.074 1.444 +BC1 C3 C3 C CH2 0 3.194 0.434 0.014 +BC1 N1 N1 N NH1 0 1.759 0.305 -0.270 +BC1 C4 C4 C C 0 1.130 0.463 -1.441 +BC1 O3 O3 O O 0 1.726 0.736 -2.487 +BC1 C5 C5 C CT 0 -0.405 0.303 -1.488 +BC1 C6 C6 C CSP 0 -0.942 0.542 -2.860 +BC1 N2 N2 N NSP 0 -1.352 0.724 -3.902 +BC1 C7 C7 C CR66 0 -1.090 1.351 -0.595 +BC1 C8 C8 C CR16 0 -0.990 2.706 -0.927 +BC1 C9 C9 C CR16 0 -1.583 3.694 -0.171 +BC1 C10 C10 C CR16 0 -2.289 3.342 0.954 +BC1 C11 C11 C CR16 0 -2.412 2.017 1.321 +BC1 C12 C12 C CR66 0 -1.802 0.984 0.567 +BC1 N3 N3 N NH0 0 -1.907 -0.394 0.934 +BC1 C13 C13 C CR66 0 -1.531 -1.445 0.038 +BC1 C14 C14 C CR66 0 -0.811 -1.139 -1.137 +BC1 C15 C15 C CR16 0 -0.444 -2.181 -1.996 +BC1 C16 C16 C CR16 0 -0.780 -3.493 -1.747 +BC1 C17 C17 C CR16 0 -1.492 -3.796 -0.610 +BC1 C18 C18 C CR16 0 -1.875 -2.801 0.266 +BC1 C19 C19 C CH3 0 -2.412 -0.730 2.274 +BC1 H2 H2 H H 0 3.053 0.656 2.054 +BC1 H3 H3 H H 0 3.270 -0.846 1.621 +BC1 H4 H4 H H 0 3.690 -0.148 -0.596 +BC1 H5 H5 H H 0 3.469 1.357 -0.162 +BC1 H6 H6 H H 0 1.249 0.095 0.433 +BC1 H7 H7 H H 0 -0.506 2.950 -1.699 +BC1 H8 H8 H H 0 -1.506 4.599 -0.423 +BC1 H9 H9 H H 0 -2.698 4.009 1.479 +BC1 H10 H10 H H 0 -2.901 1.814 2.096 +BC1 H11 H11 H H 0 0.045 -1.974 -2.776 +BC1 H12 H12 H H 0 -0.524 -4.174 -2.347 +BC1 H13 H13 H H 0 -1.727 -4.690 -0.429 +BC1 H14 H14 H H 0 -2.360 -3.047 1.030 +BC1 H15 H15 H H 0 -2.075 -1.580 2.565 +BC1 H16 H16 H H 0 -3.377 -0.739 2.266 +BC1 H17 H17 H H 0 -2.092 -0.092 2.921 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BC1 O1 O(CCO) +BC1 C1 C(CCHH)(O)2 +BC1 O2 O(CCO) +BC1 C2 C(CHHN)(COO)(H)2 +BC1 C3 C(CCHH)(NCH)(H)2 +BC1 N1 N(CC[6]O)(CCHH)(H) +BC1 C4 C(C[6]C[6,6a]2C)(NCH)(O) +BC1 O3 O(CC[6]N) +BC1 C5 C[6](C[6,6a]C[6,6a]C[6a])2(CNO)(CN){1|N<3>,2|H<1>,4|C<3>} +BC1 C6 C(C[6]C[6,6a]2C)(N) +BC1 N2 N(CC[6]) +BC1 C7 C[6,6a](C[6,6a]C[6a]N[6])(C[6]C[6,6a]CC)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>} +BC1 C8 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<3>,3|C<3>} +BC1 C9 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +BC1 C10 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +BC1 C11 C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|C<4>} +BC1 C12 C[6,6a](C[6,6a]C[6a]C[6])(N[6]C[6,6a]C)(C[6a]C[6a]H){1|C<2>,2|H<1>,4|C<3>} +BC1 N3 N[6](C[6,6a]C[6,6a]C[6a])2(CH3){1|C<4>,2|H<1>,4|C<3>} +BC1 C13 C[6,6a](C[6,6a]C[6a]C[6])(N[6]C[6,6a]C)(C[6a]C[6a]H){1|C<2>,2|H<1>,4|C<3>} +BC1 C14 C[6,6a](C[6,6a]C[6a]N[6])(C[6]C[6,6a]CC)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>} +BC1 C15 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<3>,3|C<3>} +BC1 C16 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +BC1 C17 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +BC1 C18 C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|C<4>} +BC1 C19 C(N[6]C[6,6a]2)(H)3 +BC1 H2 H(CCCH) +BC1 H3 H(CCCH) +BC1 H4 H(CCHN) +BC1 H5 H(CCHN) +BC1 H6 H(NCC) +BC1 H7 H(C[6a]C[6,6a]C[6a]) +BC1 H8 H(C[6a]C[6a]2) +BC1 H9 H(C[6a]C[6a]2) +BC1 H10 H(C[6a]C[6,6a]C[6a]) +BC1 H11 H(C[6a]C[6,6a]C[6a]) +BC1 H12 H(C[6a]C[6a]2) +BC1 H13 H(C[6a]C[6a]2) +BC1 H14 H(C[6a]C[6,6a]C[6a]) +BC1 H15 H(CN[6]HH) +BC1 H16 H(CN[6]HH) +BC1 H17 H(CN[6]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BC1 O1 C1 SINGLE n 1.247 0.0187 1.247 0.0187 -BC1 C1 O2 DOUBLE n 1.247 0.0187 1.247 0.0187 -BC1 C1 C2 SINGLE n 1.519 0.0109 1.519 0.0109 -BC1 C2 C3 SINGLE n 1.515 0.0100 1.515 0.0100 -BC1 C3 N1 SINGLE n 1.460 0.0123 1.460 0.0123 -BC1 N1 C4 SINGLE n 1.333 0.0100 1.333 0.0100 -BC1 C4 O3 DOUBLE n 1.229 0.0108 1.229 0.0108 -BC1 C4 C5 SINGLE n 1.517 0.0200 1.517 0.0200 -BC1 C5 C6 SINGLE n 1.483 0.0153 1.483 0.0153 -BC1 C5 C7 SINGLE n 1.535 0.0135 1.535 0.0135 -BC1 C5 C14 SINGLE n 1.535 0.0135 1.535 0.0135 -BC1 C6 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -BC1 C7 C8 SINGLE y 1.393 0.0100 1.393 0.0100 -BC1 C7 C12 DOUBLE y 1.390 0.0200 1.390 0.0200 -BC1 C8 C9 DOUBLE y 1.381 0.0100 1.381 0.0100 -BC1 C9 C10 SINGLE y 1.380 0.0107 1.380 0.0107 -BC1 C10 C11 DOUBLE y 1.381 0.0100 1.381 0.0100 -BC1 C11 C12 SINGLE y 1.398 0.0102 1.398 0.0102 -BC1 C12 N3 SINGLE n 1.393 0.0100 1.393 0.0100 -BC1 N3 C13 SINGLE n 1.393 0.0100 1.393 0.0100 -BC1 N3 C19 SINGLE n 1.481 0.0113 1.481 0.0113 -BC1 C13 C14 DOUBLE y 1.390 0.0200 1.390 0.0200 -BC1 C13 C18 SINGLE y 1.398 0.0102 1.398 0.0102 -BC1 C14 C15 SINGLE y 1.393 0.0100 1.393 0.0100 -BC1 C15 C16 DOUBLE y 1.381 0.0100 1.381 0.0100 -BC1 C16 C17 SINGLE y 1.387 0.0140 1.387 0.0140 -BC1 C17 C18 DOUBLE y 1.381 0.0100 1.381 0.0100 -BC1 C2 H2 SINGLE n 1.089 0.0100 0.975 0.0162 -BC1 C2 H3 SINGLE n 1.089 0.0100 0.975 0.0162 -BC1 C3 H4 SINGLE n 1.089 0.0100 0.980 0.0159 -BC1 C3 H5 SINGLE n 1.089 0.0100 0.980 0.0159 -BC1 N1 H6 SINGLE n 1.016 0.0100 0.893 0.0200 -BC1 C8 H7 SINGLE n 1.082 0.0130 0.944 0.0167 -BC1 C9 H8 SINGLE n 1.082 0.0130 0.944 0.0178 -BC1 C10 H9 SINGLE n 1.082 0.0130 0.942 0.0177 -BC1 C11 H10 SINGLE n 1.082 0.0130 0.947 0.0171 -BC1 C15 H11 SINGLE n 1.082 0.0130 0.944 0.0167 -BC1 C16 H12 SINGLE n 1.082 0.0130 0.944 0.0178 -BC1 C17 H13 SINGLE n 1.082 0.0130 0.942 0.0177 -BC1 C18 H14 SINGLE n 1.082 0.0130 0.947 0.0171 -BC1 C19 H15 SINGLE n 1.089 0.0100 0.959 0.0169 -BC1 C19 H16 SINGLE n 1.089 0.0100 0.959 0.0169 -BC1 C19 H17 SINGLE n 1.089 0.0100 0.959 0.0169 +BC1 O1 C1 SINGLE n 1.249 0.0161 1.249 0.0161 +BC1 C1 O2 DOUBLE n 1.249 0.0161 1.249 0.0161 +BC1 C1 C2 SINGLE n 1.514 0.0100 1.514 0.0100 +BC1 C2 C3 SINGLE n 1.515 0.0100 1.515 0.0100 +BC1 C3 N1 SINGLE n 1.464 0.0100 1.464 0.0100 +BC1 N1 C4 SINGLE n 1.333 0.0100 1.333 0.0100 +BC1 C4 O3 DOUBLE n 1.229 0.0152 1.229 0.0152 +BC1 C4 C5 SINGLE n 1.517 0.0200 1.517 0.0200 +BC1 C5 C6 SINGLE n 1.488 0.0100 1.488 0.0100 +BC1 C5 C7 SINGLE n 1.536 0.0100 1.536 0.0100 +BC1 C5 C14 SINGLE n 1.536 0.0100 1.536 0.0100 +BC1 C6 N2 TRIPLE n 1.134 0.0100 1.134 0.0100 +BC1 C7 C8 SINGLE y 1.394 0.0107 1.394 0.0107 +BC1 C7 C12 DOUBLE y 1.404 0.0100 1.404 0.0100 +BC1 C8 C9 DOUBLE y 1.382 0.0100 1.382 0.0100 +BC1 C9 C10 SINGLE y 1.380 0.0106 1.380 0.0106 +BC1 C10 C11 DOUBLE y 1.381 0.0100 1.381 0.0100 +BC1 C11 C12 SINGLE y 1.403 0.0100 1.403 0.0100 +BC1 C12 N3 SINGLE n 1.406 0.0100 1.406 0.0100 +BC1 N3 C13 SINGLE n 1.406 0.0100 1.406 0.0100 +BC1 N3 C19 SINGLE n 1.455 0.0100 1.455 0.0100 +BC1 C13 C14 DOUBLE y 1.404 0.0100 1.404 0.0100 +BC1 C13 C18 SINGLE y 1.403 0.0100 1.403 0.0100 +BC1 C14 C15 SINGLE y 1.394 0.0107 1.394 0.0107 +BC1 C15 C16 DOUBLE y 1.382 0.0100 1.382 0.0100 +BC1 C16 C17 SINGLE y 1.387 0.0144 1.387 0.0144 +BC1 C17 C18 DOUBLE y 1.381 0.0100 1.381 0.0100 +BC1 C2 H2 SINGLE n 1.092 0.0100 0.977 0.0200 +BC1 C2 H3 SINGLE n 1.092 0.0100 0.977 0.0200 +BC1 C3 H4 SINGLE n 1.092 0.0100 0.979 0.0186 +BC1 C3 H5 SINGLE n 1.092 0.0100 0.979 0.0186 +BC1 N1 H6 SINGLE n 1.013 0.0120 0.889 0.0200 +BC1 C8 H7 SINGLE n 1.085 0.0150 0.944 0.0194 +BC1 C9 H8 SINGLE n 1.085 0.0150 0.943 0.0200 +BC1 C10 H9 SINGLE n 1.085 0.0150 0.942 0.0180 +BC1 C11 H10 SINGLE n 1.085 0.0150 0.945 0.0200 +BC1 C15 H11 SINGLE n 1.085 0.0150 0.944 0.0194 +BC1 C16 H12 SINGLE n 1.085 0.0150 0.943 0.0200 +BC1 C17 H13 SINGLE n 1.085 0.0150 0.942 0.0180 +BC1 C18 H14 SINGLE n 1.085 0.0150 0.945 0.0200 +BC1 C19 H15 SINGLE n 1.092 0.0100 0.965 0.0200 +BC1 C19 H16 SINGLE n 1.092 0.0100 0.965 0.0200 +BC1 C19 H17 SINGLE n 1.092 0.0100 0.965 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -122,79 +169,80 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BC1 O1 C1 O2 123.626 1.50 -BC1 O1 C1 C2 118.187 1.50 -BC1 O2 C1 C2 118.187 1.50 -BC1 C1 C2 C3 114.481 1.97 -BC1 C1 C2 H2 108.506 1.50 -BC1 C1 C2 H3 108.506 1.50 -BC1 C3 C2 H2 108.953 1.50 -BC1 C3 C2 H3 108.953 1.50 -BC1 H2 C2 H3 107.647 1.50 -BC1 C2 C3 N1 112.092 1.50 -BC1 C2 C3 H4 109.149 1.50 -BC1 C2 C3 H5 109.149 1.50 -BC1 N1 C3 H4 109.035 1.50 -BC1 N1 C3 H5 109.035 1.50 -BC1 H4 C3 H5 107.877 1.50 -BC1 C3 N1 C4 128.671 3.00 -BC1 C3 N1 H6 115.595 2.38 -BC1 C4 N1 H6 115.734 2.35 -BC1 N1 C4 O3 121.216 2.40 -BC1 N1 C4 C5 116.257 2.43 -BC1 O3 C4 C5 122.527 2.54 -BC1 C4 C5 C6 109.471 3.00 -BC1 C4 C5 C7 110.866 2.17 -BC1 C4 C5 C14 110.866 2.17 -BC1 C6 C5 C7 109.344 1.81 -BC1 C6 C5 C14 109.344 1.81 -BC1 C7 C5 C14 109.890 2.48 -BC1 C5 C6 N2 177.116 1.87 -BC1 C5 C7 C8 119.786 1.74 -BC1 C5 C7 C12 121.275 1.98 -BC1 C8 C7 C12 118.939 1.55 -BC1 C7 C8 C9 120.637 1.50 -BC1 C7 C8 H7 119.475 1.50 -BC1 C9 C8 H7 119.888 1.50 -BC1 C8 C9 C10 119.957 1.50 -BC1 C8 C9 H8 119.985 1.50 -BC1 C10 C9 H8 120.058 1.50 -BC1 C9 C10 C11 120.623 1.50 -BC1 C9 C10 H9 119.870 1.50 -BC1 C11 C10 H9 119.507 1.50 -BC1 C10 C11 C12 120.005 1.50 -BC1 C10 C11 H10 120.140 1.50 -BC1 C12 C11 H10 119.854 1.50 -BC1 C7 C12 C11 119.839 1.50 -BC1 C7 C12 N3 119.468 1.50 -BC1 C11 C12 N3 120.693 1.50 -BC1 C12 N3 C13 121.955 1.50 -BC1 C12 N3 C19 119.018 1.50 -BC1 C13 N3 C19 119.018 1.50 -BC1 N3 C13 C14 119.468 1.50 -BC1 N3 C13 C18 120.693 1.50 -BC1 C14 C13 C18 119.839 1.50 -BC1 C5 C14 C13 121.275 1.98 -BC1 C5 C14 C15 119.786 1.74 -BC1 C13 C14 C15 118.939 1.55 -BC1 C14 C15 C16 120.637 1.50 -BC1 C14 C15 H11 119.475 1.50 -BC1 C16 C15 H11 119.888 1.50 -BC1 C15 C16 C17 119.957 1.50 -BC1 C15 C16 H12 119.985 1.50 -BC1 C17 C16 H12 120.058 1.50 -BC1 C16 C17 C18 120.623 1.50 -BC1 C16 C17 H13 119.870 1.50 -BC1 C18 C17 H13 119.507 1.50 -BC1 C13 C18 C17 120.005 1.50 -BC1 C13 C18 H14 119.854 1.50 -BC1 C17 C18 H14 120.140 1.50 -BC1 N3 C19 H15 109.496 1.50 -BC1 N3 C19 H16 109.496 1.50 -BC1 N3 C19 H17 109.496 1.50 -BC1 H15 C19 H16 109.453 1.50 -BC1 H15 C19 H17 109.453 1.50 -BC1 H16 C19 H17 109.453 1.50 +BC1 O1 C1 O2 123.873 1.82 +BC1 O1 C1 C2 118.063 1.56 +BC1 O2 C1 C2 118.063 1.56 +BC1 C1 C2 C3 113.349 3.00 +BC1 C1 C2 H2 108.386 1.50 +BC1 C1 C2 H3 108.386 1.50 +BC1 C3 C2 H2 109.122 1.67 +BC1 C3 C2 H3 109.122 1.67 +BC1 H2 C2 H3 107.609 1.50 +BC1 C2 C3 N1 111.851 1.50 +BC1 C2 C3 H4 109.255 1.50 +BC1 C2 C3 H5 109.255 1.50 +BC1 N1 C3 H4 108.966 1.50 +BC1 N1 C3 H5 108.966 1.50 +BC1 H4 C3 H5 107.932 1.94 +BC1 C3 N1 C4 127.551 3.00 +BC1 C3 N1 H6 115.866 3.00 +BC1 C4 N1 H6 116.583 3.00 +BC1 N1 C4 O3 123.569 3.00 +BC1 N1 C4 C5 117.297 3.00 +BC1 O3 C4 C5 119.134 3.00 +BC1 C4 C5 C6 109.248 3.00 +BC1 C4 C5 C7 110.858 3.00 +BC1 C4 C5 C14 110.858 3.00 +BC1 C6 C5 C7 106.208 1.50 +BC1 C6 C5 C14 106.208 1.50 +BC1 C7 C5 C14 113.812 1.74 +BC1 C5 C6 N2 180.000 3.00 +BC1 C5 C7 C8 119.806 1.50 +BC1 C5 C7 C12 122.031 3.00 +BC1 C8 C7 C12 118.163 1.50 +BC1 C7 C8 C9 121.874 1.50 +BC1 C7 C8 H7 118.631 1.50 +BC1 C9 C8 H7 119.495 1.50 +BC1 C8 C9 C10 119.781 1.50 +BC1 C8 C9 H8 120.089 1.50 +BC1 C10 C9 H8 120.130 1.50 +BC1 C9 C10 C11 120.427 1.50 +BC1 C9 C10 H9 119.950 1.50 +BC1 C11 C10 H9 119.623 1.50 +BC1 C10 C11 C12 119.915 1.50 +BC1 C10 C11 H10 120.193 1.50 +BC1 C12 C11 H10 119.891 1.50 +BC1 C7 C12 C11 119.840 1.50 +BC1 C7 C12 N3 119.916 1.86 +BC1 C11 C12 N3 120.244 1.50 +BC1 C12 N3 C13 120.586 3.00 +BC1 C12 N3 C19 119.707 1.50 +BC1 C13 N3 C19 119.707 1.50 +BC1 N3 C13 C14 119.916 1.86 +BC1 N3 C13 C18 120.244 1.50 +BC1 C14 C13 C18 119.840 1.50 +BC1 C5 C14 C13 122.031 3.00 +BC1 C5 C14 C15 119.806 1.50 +BC1 C13 C14 C15 118.163 1.50 +BC1 C14 C15 C16 121.874 1.50 +BC1 C14 C15 H11 118.631 1.50 +BC1 C16 C15 H11 119.495 1.50 +BC1 C15 C16 C17 119.781 1.50 +BC1 C15 C16 H12 120.089 1.50 +BC1 C17 C16 H12 120.130 1.50 +BC1 C16 C17 C18 120.427 1.50 +BC1 C16 C17 H13 119.950 1.50 +BC1 C18 C17 H13 119.623 1.50 +BC1 C13 C18 C17 119.915 1.50 +BC1 C13 C18 H14 119.891 1.50 +BC1 C17 C18 H14 120.193 1.50 +BC1 N3 C19 H15 109.473 1.50 +BC1 N3 C19 H16 109.473 1.50 +BC1 N3 C19 H17 109.473 1.50 +BC1 H15 C19 H16 109.419 2.49 +BC1 H15 C19 H17 109.419 2.49 +BC1 H16 C19 H17 109.419 2.49 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -205,28 +253,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BC1 const_sp2_sp2_3 C5 C7 C8 C9 180.000 5.0 2 -BC1 const_22 C11 C12 C7 C5 180.000 10.0 2 -BC1 const_sp2_sp2_5 C7 C8 C9 C10 0.000 5.0 2 -BC1 const_sp2_sp2_9 C11 C10 C9 C8 0.000 5.0 2 -BC1 const_13 C9 C10 C11 C12 0.000 10.0 2 -BC1 const_17 C10 C11 C12 C7 0.000 10.0 2 -BC1 sp2_sp2_2 C7 C12 N3 C19 180.000 5.0 2 -BC1 sp2_sp2_6 C14 C13 N3 C19 180.000 5.0 2 -BC1 sp2_sp3_31 C12 N3 C19 H15 150.000 10.0 6 -BC1 const_25 N3 C13 C14 C5 0.000 10.0 2 -BC1 const_47 N3 C13 C18 C17 180.000 10.0 2 -BC1 const_31 C5 C14 C15 C16 180.000 10.0 2 -BC1 sp2_sp3_8 O1 C1 C2 C3 120.000 10.0 6 -BC1 const_33 C14 C15 C16 C17 0.000 10.0 2 -BC1 const_37 C15 C16 C17 C18 0.000 10.0 2 -BC1 const_41 C16 C17 C18 C13 0.000 10.0 2 -BC1 sp3_sp3_1 C1 C2 C3 N1 180.000 10.0 3 -BC1 sp2_sp3_14 C4 N1 C3 C2 120.000 10.0 6 -BC1 sp2_sp2_11 O3 C4 N1 C3 0.000 5.0 2 -BC1 sp2_sp3_20 N1 C4 C5 C6 120.000 10.0 6 -BC1 sp2_sp3_6 C8 C7 C5 C4 60.000 10.0 6 -BC1 sp2_sp3_26 C13 C14 C5 C4 120.000 10.0 6 +BC1 const_0 C5 C7 C8 C9 180.000 0.0 1 +BC1 const_1 C11 C12 C7 C5 180.000 0.0 1 +BC1 const_2 C7 C8 C9 C10 0.000 0.0 1 +BC1 const_3 C11 C10 C9 C8 0.000 0.0 1 +BC1 const_4 C9 C10 C11 C12 0.000 0.0 1 +BC1 const_5 C10 C11 C12 C7 0.000 0.0 1 +BC1 sp2_sp2_1 C7 C12 N3 C19 180.000 5.0 1 +BC1 sp2_sp2_2 C14 C13 N3 C19 180.000 5.0 1 +BC1 sp2_sp3_1 C12 N3 C19 H15 150.000 20.0 6 +BC1 const_6 N3 C13 C14 C5 0.000 0.0 1 +BC1 const_7 N3 C13 C18 C17 180.000 0.0 1 +BC1 const_8 C5 C14 C15 C16 180.000 0.0 1 +BC1 sp2_sp3_2 O1 C1 C2 C3 120.000 20.0 6 +BC1 const_9 C14 C15 C16 C17 0.000 0.0 1 +BC1 const_10 C15 C16 C17 C18 0.000 0.0 1 +BC1 const_11 C16 C17 C18 C13 0.000 0.0 1 +BC1 sp3_sp3_1 C1 C2 C3 N1 180.000 10.0 3 +BC1 sp2_sp3_3 C4 N1 C3 C2 120.000 20.0 6 +BC1 sp2_sp2_3 O3 C4 N1 C3 0.000 5.0 2 +BC1 sp2_sp3_4 N1 C4 C5 C6 120.000 20.0 6 +BC1 sp2_sp3_5 C8 C7 C5 C4 60.000 20.0 6 +BC1 sp2_sp3_6 C13 C14 C5 C4 120.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -235,71 +284,98 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -BC1 chir_1 C5 C4 C6 C7 both +BC1 chir_1 C5 C4 C6 C7 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -BC1 plan-1 C10 0.020 -BC1 plan-1 C11 0.020 -BC1 plan-1 C12 0.020 -BC1 plan-1 C5 0.020 -BC1 plan-1 C7 0.020 -BC1 plan-1 C8 0.020 -BC1 plan-1 C9 0.020 -BC1 plan-1 H10 0.020 -BC1 plan-1 H7 0.020 -BC1 plan-1 H8 0.020 -BC1 plan-1 H9 0.020 -BC1 plan-1 N3 0.020 -BC1 plan-2 C13 0.020 -BC1 plan-2 C14 0.020 -BC1 plan-2 C15 0.020 -BC1 plan-2 C16 0.020 -BC1 plan-2 C17 0.020 -BC1 plan-2 C18 0.020 -BC1 plan-2 C5 0.020 -BC1 plan-2 H11 0.020 -BC1 plan-2 H12 0.020 -BC1 plan-2 H13 0.020 -BC1 plan-2 H14 0.020 -BC1 plan-2 N3 0.020 -BC1 plan-3 C1 0.020 -BC1 plan-3 C2 0.020 -BC1 plan-3 O1 0.020 -BC1 plan-3 O2 0.020 -BC1 plan-4 C3 0.020 -BC1 plan-4 C4 0.020 -BC1 plan-4 H6 0.020 -BC1 plan-4 N1 0.020 -BC1 plan-5 C4 0.020 -BC1 plan-5 C5 0.020 -BC1 plan-5 N1 0.020 -BC1 plan-5 O3 0.020 -BC1 plan-6 C12 0.020 -BC1 plan-6 C13 0.020 -BC1 plan-6 C19 0.020 -BC1 plan-6 N3 0.020 +BC1 plan-1 C10 0.020 +BC1 plan-1 C11 0.020 +BC1 plan-1 C12 0.020 +BC1 plan-1 C5 0.020 +BC1 plan-1 C7 0.020 +BC1 plan-1 C8 0.020 +BC1 plan-1 C9 0.020 +BC1 plan-1 H10 0.020 +BC1 plan-1 H7 0.020 +BC1 plan-1 H8 0.020 +BC1 plan-1 H9 0.020 +BC1 plan-1 N3 0.020 +BC1 plan-2 C13 0.020 +BC1 plan-2 C14 0.020 +BC1 plan-2 C15 0.020 +BC1 plan-2 C16 0.020 +BC1 plan-2 C17 0.020 +BC1 plan-2 C18 0.020 +BC1 plan-2 C5 0.020 +BC1 plan-2 H11 0.020 +BC1 plan-2 H12 0.020 +BC1 plan-2 H13 0.020 +BC1 plan-2 H14 0.020 +BC1 plan-2 N3 0.020 +BC1 plan-3 C1 0.020 +BC1 plan-3 C2 0.020 +BC1 plan-3 O1 0.020 +BC1 plan-3 O2 0.020 +BC1 plan-4 C3 0.020 +BC1 plan-4 C4 0.020 +BC1 plan-4 H6 0.020 +BC1 plan-4 N1 0.020 +BC1 plan-5 C4 0.020 +BC1 plan-5 C5 0.020 +BC1 plan-5 N1 0.020 +BC1 plan-5 O3 0.020 +BC1 plan-6 C12 0.020 +BC1 plan-6 C13 0.020 +BC1 plan-6 C19 0.020 +BC1 plan-6 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +BC1 ring-1 C7 YES +BC1 ring-1 C8 YES +BC1 ring-1 C9 YES +BC1 ring-1 C10 YES +BC1 ring-1 C11 YES +BC1 ring-1 C12 YES +BC1 ring-2 C5 NO +BC1 ring-2 C7 NO +BC1 ring-2 C12 NO +BC1 ring-2 N3 NO +BC1 ring-2 C13 NO +BC1 ring-2 C14 NO +BC1 ring-3 C13 YES +BC1 ring-3 C14 YES +BC1 ring-3 C15 YES +BC1 ring-3 C16 YES +BC1 ring-3 C17 YES +BC1 ring-3 C18 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -BC1 SMILES ACDLabs 10.04 O=C(O)CCNC(=O)C3(C#N)c1c(cccc1)N(c2c3cccc2)C -BC1 SMILES_CANONICAL CACTVS 3.341 CN1c2ccccc2C(C#N)(C(=O)NCCC(O)=O)c3ccccc13 -BC1 SMILES CACTVS 3.341 CN1c2ccccc2C(C#N)(C(=O)NCCC(O)=O)c3ccccc13 -BC1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN1c2ccccc2C(c3c1cccc3)(C#N)C(=O)NCCC(=O)O -BC1 SMILES "OpenEye OEToolkits" 1.5.0 CN1c2ccccc2C(c3c1cccc3)(C#N)C(=O)NCCC(=O)O -BC1 InChI InChI 1.03 InChI=1S/C19H17N3O3/c1-22-15-8-4-2-6-13(15)19(12-20,14-7-3-5-9-16(14)22)18(25)21-11-10-17(23)24/h2-9H,10-11H2,1H3,(H,21,25)(H,23,24) -BC1 InChIKey InChI 1.03 FRBAOMHMZCGBOJ-UHFFFAOYSA-N +BC1 SMILES ACDLabs 10.04 "O=C(O)CCNC(=O)C3(C#N)c1c(cccc1)N(c2c3cccc2)C" +BC1 SMILES_CANONICAL CACTVS 3.341 "CN1c2ccccc2C(C#N)(C(=O)NCCC(O)=O)c3ccccc13" +BC1 SMILES CACTVS 3.341 "CN1c2ccccc2C(C#N)(C(=O)NCCC(O)=O)c3ccccc13" +BC1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1c2ccccc2C(c3c1cccc3)(C#N)C(=O)NCCC(=O)O" +BC1 SMILES "OpenEye OEToolkits" 1.5.0 "CN1c2ccccc2C(c3c1cccc3)(C#N)C(=O)NCCC(=O)O" +BC1 InChI InChI 1.03 "InChI=1S/C19H17N3O3/c1-22-15-8-4-2-6-13(15)19(12-20,14-7-3-5-9-16(14)22)18(25)21-11-10-17(23)24/h2-9H,10-11H2,1H3,(H,21,25)(H,23,24)" +BC1 InChIKey InChI 1.03 FRBAOMHMZCGBOJ-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -BC1 acedrg 243 "dictionary generator" -BC1 acedrg_database 11 "data source" -BC1 rdkit 2017.03.2 "Chemoinformatics tool" -BC1 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BC1 acedrg 326 "dictionary generator" +BC1 acedrg_database 12 "data source" +BC1 rdkit 2023.03.3 "Chemoinformatics tool" +BC1 servalcat 0.4.120 'optimization tool' diff --git a/b/BC4.cif b/b/BC4.cif index 36086c460..24e589d05 100644 --- a/b/BC4.cif +++ b/b/BC4.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,92 +7,130 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BC4 BC4 (3aS,4S,6aR)-4-(hex-5-yn-1-yl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one NON-POLYMER 31 15 . -# +BC4 BC4 "(3aS,4S,6aR)-4-(hex-5-yn-1-yl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one" NON-POLYMER 31 15 . + data_comp_BC4 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BC4 CAA C CSP 0 52.007 19.211 18.911 -BC4 CAC C CSP 0 50.994 18.887 19.424 -BC4 CAD C CH2 0 49.752 18.465 20.119 -BC4 CAE C CH2 0 49.765 16.989 20.499 -BC4 CAF C CH2 0 48.464 16.477 21.088 -BC4 CAG C CH2 0 48.166 17.002 22.491 -BC4 CAM C CH1 0 46.891 16.472 23.128 -BC4 SAK S S2 0 46.634 17.240 24.764 -BC4 CAH C CH2 0 45.269 16.070 24.943 -BC4 CAN C CH1 0 45.815 14.708 24.516 -BC4 CAO C CH1 0 46.854 14.951 23.382 -BC4 NAJ N NR5 0 48.065 14.402 23.935 -BC4 CAL C CR5 0 47.887 13.886 25.172 -BC4 OAB O O 0 48.768 13.351 25.865 -BC4 NAI N NR5 0 46.595 14.051 25.532 -BC4 H1 H H 0 52.824 19.512 18.525 -BC4 H2 H H 0 48.983 18.642 19.533 -BC4 H3 H H 0 49.643 19.008 20.931 -BC4 H4 H H 0 50.483 16.840 21.150 -BC4 H5 H H 0 49.976 16.462 19.700 -BC4 H6 H H 0 48.496 15.497 21.117 -BC4 H7 H H 0 47.727 16.732 20.493 -BC4 H8 H H 0 48.101 17.989 22.450 -BC4 H9 H H 0 48.928 16.781 23.082 -BC4 H10 H H 0 46.128 16.715 22.549 -BC4 H11 H H 0 44.523 16.329 24.375 -BC4 H12 H H 0 44.967 16.039 25.867 -BC4 H13 H H 0 45.081 14.120 24.199 -BC4 H14 H H 0 46.592 14.465 22.557 -BC4 H15 H H 0 48.833 14.392 23.534 -BC4 H16 H H 0 46.288 13.784 26.296 +BC4 CAA CAA C CSP 0 52.218 19.364 18.994 +BC4 CAC CAC C CSP 0 51.129 19.074 19.337 +BC4 CAD CAD C CH2 0 49.776 18.710 19.767 +BC4 CAE CAE C CH2 0 49.719 17.321 20.405 +BC4 CAF CAF C CH2 0 48.362 16.881 20.969 +BC4 CAG CAG C CH2 0 48.150 17.110 22.472 +BC4 CAM CAM C CH1 0 46.896 16.482 23.097 +BC4 SAK SAK S S2 0 46.540 17.218 24.722 +BC4 CAH CAH C CH2 0 45.246 16.015 24.993 +BC4 CAN CAN C CH1 0 45.808 14.679 24.507 +BC4 CAO CAO C CH1 0 46.858 14.935 23.394 +BC4 NAJ NAJ N NH1 0 48.058 14.363 23.968 +BC4 CAL CAL C CR5 0 47.872 13.830 25.189 +BC4 OAB OAB O O 0 48.741 13.284 25.886 +BC4 NAI NAI N NH1 0 46.577 13.986 25.518 +BC4 H1 H1 H H 0 53.100 19.598 18.717 +BC4 H2 H2 H H 0 49.179 18.734 18.992 +BC4 H3 H3 H H 0 49.455 19.376 20.408 +BC4 H4 H4 H H 0 50.390 17.282 21.122 +BC4 H5 H5 H H 0 49.989 16.661 19.730 +BC4 H6 H6 H H 0 48.254 15.923 20.778 +BC4 H7 H7 H H 0 47.649 17.347 20.478 +BC4 H8 H8 H H 0 48.116 18.077 22.629 +BC4 H9 H9 H H 0 48.935 16.769 22.951 +BC4 H10 H10 H H 0 46.124 16.692 22.497 +BC4 H11 H11 H H 0 44.433 16.256 24.481 +BC4 H12 H12 H H 0 45.013 15.965 25.953 +BC4 H13 H13 H H 0 45.082 14.098 24.175 +BC4 H14 H14 H H 0 46.615 14.439 22.576 +BC4 H15 H15 H H 0 48.828 14.345 23.578 +BC4 H16 H16 H H 0 46.254 13.695 26.263 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BC4 CAA C(CC)(H) +BC4 CAC C(CCHH)(CH) +BC4 CAD C(CCHH)(CC)(H)2 +BC4 CAE C(CCHH)2(H)2 +BC4 CAF C(CC[5]HH)(CCHH)(H)2 +BC4 CAG C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +BC4 CAM C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +BC4 SAK S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +BC4 CAH C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +BC4 CAN C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +BC4 CAO C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +BC4 NAJ N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +BC4 CAL C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +BC4 OAB O(C[5]N[5]2) +BC4 NAI N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +BC4 H1 H(CC) +BC4 H2 H(CCCH) +BC4 H3 H(CCCH) +BC4 H4 H(CCCH) +BC4 H5 H(CCCH) +BC4 H6 H(CCCH) +BC4 H7 H(CCCH) +BC4 H8 H(CC[5]CH) +BC4 H9 H(CC[5]CH) +BC4 H10 H(C[5]C[5,5]S[5]C) +BC4 H11 H(C[5]C[5,5]S[5]H) +BC4 H12 H(C[5]C[5,5]S[5]H) +BC4 H13 H(C[5,5]C[5,5]C[5]N[5]) +BC4 H14 H(C[5,5]C[5,5]C[5]N[5]) +BC4 H15 H(N[5]C[5,5]C[5]) +BC4 H16 H(N[5]C[5,5]C[5]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BC4 CAA CAC TRIPLE n 1.180 0.0167 1.180 0.0167 -BC4 CAC CAD SINGLE n 1.485 0.0200 1.485 0.0200 -BC4 CAD CAE SINGLE n 1.524 0.0200 1.524 0.0200 -BC4 CAE CAF SINGLE n 1.517 0.0200 1.517 0.0200 -BC4 CAF CAG SINGLE n 1.527 0.0100 1.527 0.0100 -BC4 CAG CAM SINGLE n 1.516 0.0200 1.516 0.0200 -BC4 CAM CAO SINGLE n 1.540 0.0100 1.540 0.0100 -BC4 CAM SAK SINGLE n 1.828 0.0100 1.828 0.0100 -BC4 CAO NAJ SINGLE n 1.440 0.0100 1.440 0.0100 -BC4 CAN CAO SINGLE n 1.546 0.0190 1.546 0.0190 -BC4 NAJ CAL SINGLE n 1.351 0.0100 1.351 0.0100 -BC4 SAK CAH SINGLE n 1.809 0.0122 1.809 0.0122 -BC4 CAH CAN SINGLE n 1.527 0.0106 1.527 0.0106 -BC4 CAN NAI SINGLE n 1.440 0.0100 1.440 0.0100 -BC4 CAL NAI SINGLE n 1.351 0.0100 1.351 0.0100 -BC4 CAL OAB DOUBLE n 1.242 0.0100 1.242 0.0100 -BC4 CAA H1 SINGLE n 1.048 0.0100 0.950 0.0200 -BC4 CAD H2 SINGLE n 1.089 0.0100 0.983 0.0183 -BC4 CAD H3 SINGLE n 1.089 0.0100 0.983 0.0183 -BC4 CAE H4 SINGLE n 1.089 0.0100 0.980 0.0146 -BC4 CAE H5 SINGLE n 1.089 0.0100 0.980 0.0146 -BC4 CAF H6 SINGLE n 1.089 0.0100 0.981 0.0160 -BC4 CAF H7 SINGLE n 1.089 0.0100 0.981 0.0160 -BC4 CAG H8 SINGLE n 1.089 0.0100 0.990 0.0100 -BC4 CAG H9 SINGLE n 1.089 0.0100 0.990 0.0100 -BC4 CAM H10 SINGLE n 1.089 0.0100 0.988 0.0181 -BC4 CAH H11 SINGLE n 1.089 0.0100 0.973 0.0162 -BC4 CAH H12 SINGLE n 1.089 0.0100 0.973 0.0162 -BC4 CAN H13 SINGLE n 1.089 0.0100 0.992 0.0104 -BC4 CAO H14 SINGLE n 1.089 0.0100 0.992 0.0104 -BC4 NAJ H15 SINGLE n 1.016 0.0100 0.866 0.0173 -BC4 NAI H16 SINGLE n 1.016 0.0100 0.866 0.0173 +BC4 CAA CAC TRIPLE n 1.178 0.0132 1.178 0.0132 +BC4 CAC CAD SINGLE n 1.465 0.0110 1.465 0.0110 +BC4 CAD CAE SINGLE n 1.523 0.0200 1.523 0.0200 +BC4 CAE CAF SINGLE n 1.513 0.0200 1.513 0.0200 +BC4 CAF CAG SINGLE n 1.530 0.0100 1.530 0.0100 +BC4 CAG CAM SINGLE n 1.519 0.0178 1.519 0.0178 +BC4 CAM CAO SINGLE n 1.556 0.0200 1.556 0.0200 +BC4 CAM SAK SINGLE n 1.818 0.0148 1.818 0.0148 +BC4 CAO NAJ SINGLE n 1.446 0.0100 1.446 0.0100 +BC4 CAN CAO SINGLE n 1.547 0.0194 1.547 0.0194 +BC4 NAJ CAL SINGLE n 1.346 0.0100 1.346 0.0100 +BC4 SAK CAH SINGLE n 1.787 0.0200 1.787 0.0200 +BC4 CAH CAN SINGLE n 1.529 0.0100 1.529 0.0100 +BC4 CAN NAI SINGLE n 1.447 0.0100 1.447 0.0100 +BC4 CAL NAI SINGLE n 1.346 0.0100 1.346 0.0100 +BC4 CAL OAB DOUBLE n 1.240 0.0100 1.240 0.0100 +BC4 CAA H1 SINGLE n 1.044 0.0220 0.953 0.0200 +BC4 CAD H2 SINGLE n 1.092 0.0100 0.979 0.0200 +BC4 CAD H3 SINGLE n 1.092 0.0100 0.979 0.0200 +BC4 CAE H4 SINGLE n 1.092 0.0100 0.982 0.0149 +BC4 CAE H5 SINGLE n 1.092 0.0100 0.982 0.0149 +BC4 CAF H6 SINGLE n 1.092 0.0100 0.982 0.0163 +BC4 CAF H7 SINGLE n 1.092 0.0100 0.982 0.0163 +BC4 CAG H8 SINGLE n 1.092 0.0100 0.980 0.0163 +BC4 CAG H9 SINGLE n 1.092 0.0100 0.980 0.0163 +BC4 CAM H10 SINGLE n 1.092 0.0100 1.000 0.0100 +BC4 CAH H11 SINGLE n 1.092 0.0100 0.990 0.0100 +BC4 CAH H12 SINGLE n 1.092 0.0100 0.990 0.0100 +BC4 CAN H13 SINGLE n 1.092 0.0100 0.987 0.0184 +BC4 CAO H14 SINGLE n 1.092 0.0100 0.987 0.0184 +BC4 NAJ H15 SINGLE n 1.013 0.0120 0.863 0.0172 +BC4 NAI H16 SINGLE n 1.013 0.0120 0.863 0.0172 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -101,66 +138,67 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BC4 CAC CAA H1 179.884 1.50 -BC4 CAA CAC CAD 177.570 1.50 -BC4 CAC CAD CAE 112.608 2.15 -BC4 CAC CAD H2 108.843 1.50 -BC4 CAC CAD H3 108.843 1.50 -BC4 CAE CAD H2 109.246 1.50 -BC4 CAE CAD H3 109.246 1.50 -BC4 H2 CAD H3 107.879 1.85 -BC4 CAD CAE CAF 114.371 2.50 -BC4 CAD CAE H4 108.651 1.50 -BC4 CAD CAE H5 108.651 1.50 -BC4 CAF CAE H4 108.623 1.50 -BC4 CAF CAE H5 108.623 1.50 -BC4 H4 CAE H5 107.646 1.50 -BC4 CAE CAF CAG 114.188 2.10 -BC4 CAE CAF H6 108.803 1.50 -BC4 CAE CAF H7 108.803 1.50 -BC4 CAG CAF H6 108.765 1.50 -BC4 CAG CAF H7 108.765 1.50 -BC4 H6 CAF H7 107.696 1.50 -BC4 CAF CAG CAM 114.922 2.04 -BC4 CAF CAG H8 108.756 1.50 -BC4 CAF CAG H9 108.756 1.50 -BC4 CAM CAG H8 108.334 1.50 -BC4 CAM CAG H9 108.334 1.50 -BC4 H8 CAG H9 107.535 1.50 -BC4 CAG CAM CAO 113.984 2.76 -BC4 CAG CAM SAK 111.156 2.31 -BC4 CAG CAM H10 109.052 1.71 -BC4 CAO CAM SAK 105.927 1.58 -BC4 CAO CAM H10 109.157 1.50 -BC4 SAK CAM H10 108.608 1.50 -BC4 CAM SAK CAH 92.264 3.00 -BC4 SAK CAH CAN 105.927 1.58 -BC4 SAK CAH H11 110.350 1.50 -BC4 SAK CAH H12 110.350 1.50 -BC4 CAN CAH H11 110.225 1.62 -BC4 CAN CAH H12 110.225 1.62 -BC4 H11 CAH H12 108.811 1.50 -BC4 CAO CAN CAH 104.802 1.87 -BC4 CAO CAN NAI 103.067 1.50 -BC4 CAO CAN H13 110.773 1.50 -BC4 CAH CAN NAI 113.949 2.21 -BC4 CAH CAN H13 110.691 1.64 -BC4 NAI CAN H13 110.900 1.50 -BC4 CAM CAO NAJ 113.949 2.21 -BC4 CAM CAO CAN 104.802 1.87 -BC4 CAM CAO H14 110.779 1.50 -BC4 NAJ CAO CAN 103.067 1.50 -BC4 NAJ CAO H14 110.900 1.50 -BC4 CAN CAO H14 110.773 1.50 -BC4 CAO NAJ CAL 112.454 1.50 -BC4 CAO NAJ H15 124.974 2.25 -BC4 CAL NAJ H15 122.572 2.15 -BC4 NAJ CAL NAI 108.587 1.50 -BC4 NAJ CAL OAB 125.707 1.50 -BC4 NAI CAL OAB 125.707 1.50 -BC4 CAN NAI CAL 112.454 1.50 -BC4 CAN NAI H16 124.974 2.25 -BC4 CAL NAI H16 122.572 2.15 +BC4 CAC CAA H1 180.000 3.00 +BC4 CAA CAC CAD 180.000 3.00 +BC4 CAC CAD CAE 113.216 3.00 +BC4 CAC CAD H2 108.996 1.50 +BC4 CAC CAD H3 108.996 1.50 +BC4 CAE CAD H2 109.283 1.50 +BC4 CAE CAD H3 109.283 1.50 +BC4 H2 CAD H3 107.484 3.00 +BC4 CAD CAE CAF 112.948 3.00 +BC4 CAD CAE H4 108.822 1.50 +BC4 CAD CAE H5 108.822 1.50 +BC4 CAF CAE H4 108.606 1.80 +BC4 CAF CAE H5 108.606 1.80 +BC4 H4 CAE H5 107.566 1.82 +BC4 CAE CAF CAG 112.579 3.00 +BC4 CAE CAF H6 108.661 1.50 +BC4 CAE CAF H7 108.661 1.50 +BC4 CAG CAF H6 109.093 1.50 +BC4 CAG CAF H7 109.093 1.50 +BC4 H6 CAF H7 107.572 1.94 +BC4 CAF CAG CAM 114.367 3.00 +BC4 CAF CAG H8 108.645 1.50 +BC4 CAF CAG H9 108.645 1.50 +BC4 CAM CAG H8 108.636 1.50 +BC4 CAM CAG H9 108.636 1.50 +BC4 H8 CAG H9 107.591 1.50 +BC4 CAG CAM CAO 115.638 3.00 +BC4 CAG CAM SAK 112.468 3.00 +BC4 CAG CAM H10 107.958 1.50 +BC4 CAO CAM SAK 104.439 3.00 +BC4 CAO CAM H10 108.008 1.50 +BC4 SAK CAM H10 107.905 1.50 +BC4 CAM SAK CAH 89.912 3.00 +BC4 SAK CAH CAN 106.405 3.00 +BC4 SAK CAH H11 110.460 1.50 +BC4 SAK CAH H12 110.460 1.50 +BC4 CAN CAH H11 110.391 1.50 +BC4 CAN CAH H12 110.391 1.50 +BC4 H11 CAH H12 108.555 1.50 +BC4 CAO CAN CAH 108.476 3.00 +BC4 CAO CAN NAI 102.833 1.50 +BC4 CAO CAN H13 110.728 1.50 +BC4 CAH CAN NAI 114.000 3.00 +BC4 CAH CAN H13 110.608 1.50 +BC4 NAI CAN H13 110.185 1.50 +BC4 CAM CAO NAJ 114.000 3.00 +BC4 CAM CAO CAN 108.461 1.50 +BC4 CAM CAO H14 110.742 1.50 +BC4 NAJ CAO CAN 102.833 1.50 +BC4 NAJ CAO H14 110.185 1.50 +BC4 CAN CAO H14 110.728 1.50 +BC4 CAO NAJ CAL 113.758 1.58 +BC4 CAO NAJ H15 124.258 3.00 +BC4 CAL NAJ H15 121.984 3.00 +BC4 NAJ CAL NAI 108.208 1.50 +BC4 NAJ CAL OAB 125.896 1.55 +BC4 NAI CAL OAB 125.896 1.55 +BC4 CAN NAI CAL 113.758 1.58 +BC4 CAN NAI H16 124.258 3.00 +BC4 CAL NAI H16 121.984 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -171,21 +209,20 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BC4 other_tor_1 H1 CAA CAC CAD 180.000 10.0 1 -BC4 sp2_sp3_2 CAL NAJ CAO CAM 120.000 10.0 6 -BC4 sp2_sp2_3 OAB CAL NAJ CAO 180.000 5.0 2 -BC4 sp2_sp2_7 OAB CAL NAI CAN 180.000 5.0 2 -BC4 sp3_sp3_31 CAA CAC CAD CAE 180.000 10.0 3 -BC4 sp3_sp3_34 CAC CAD CAE CAF 180.000 10.0 3 -BC4 sp3_sp3_43 CAD CAE CAF CAG 180.000 10.0 3 -BC4 sp3_sp3_52 CAE CAF CAG CAM 180.000 10.0 3 -BC4 sp3_sp3_61 CAF CAG CAM CAO 180.000 10.0 3 -BC4 sp3_sp3_5 CAG CAM CAO NAJ 60.000 10.0 3 -BC4 sp3_sp3_71 CAG CAM SAK CAH 60.000 10.0 3 -BC4 sp3_sp3_28 CAN CAH SAK CAM -60.000 10.0 3 -BC4 sp3_sp3_19 SAK CAH CAN CAO 60.000 10.0 3 -BC4 sp3_sp3_10 CAH CAN CAO CAM -60.000 10.0 3 -BC4 sp2_sp3_7 CAL NAI CAN CAO 0.000 10.0 6 +BC4 sp2_sp3_1 CAL NAJ CAO CAM 120.000 20.0 6 +BC4 sp2_sp2_1 OAB CAL NAJ CAO 180.000 5.0 1 +BC4 sp2_sp2_2 OAB CAL NAI CAN 180.000 5.0 1 +BC4 sp3_sp3_1 CAC CAD CAE CAF 180.000 10.0 3 +BC4 sp3_sp3_2 CAD CAE CAF CAG 180.000 10.0 3 +BC4 sp3_sp3_3 CAE CAF CAG CAM 180.000 10.0 3 +BC4 sp3_sp3_4 CAF CAG CAM CAO 180.000 10.0 3 +BC4 sp3_sp3_5 CAG CAM CAO NAJ 60.000 10.0 3 +BC4 sp3_sp3_6 CAG CAM SAK CAH 60.000 10.0 3 +BC4 sp3_sp3_7 CAN CAH SAK CAM -60.000 10.0 3 +BC4 sp3_sp3_8 SAK CAH CAN CAO 60.000 10.0 3 +BC4 sp3_sp3_9 CAH CAN CAO CAM -60.000 10.0 3 +BC4 sp2_sp3_2 CAL NAI CAN CAO 0.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -194,45 +231,64 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -BC4 chir_1 CAM SAK CAO CAG positive -BC4 chir_2 CAN NAI CAH CAO negative -BC4 chir_3 CAO NAJ CAM CAN positive +BC4 chir_1 CAM SAK CAO CAG positive +BC4 chir_2 CAN NAI CAH CAO negative +BC4 chir_3 CAO NAJ CAM CAN positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -BC4 plan-1 CAL 0.020 -BC4 plan-1 CAO 0.020 -BC4 plan-1 H15 0.020 -BC4 plan-1 NAJ 0.020 -BC4 plan-2 CAL 0.020 -BC4 plan-2 NAI 0.020 -BC4 plan-2 NAJ 0.020 -BC4 plan-2 OAB 0.020 -BC4 plan-3 CAL 0.020 -BC4 plan-3 CAN 0.020 -BC4 plan-3 H16 0.020 -BC4 plan-3 NAI 0.020 +BC4 plan-1 CAL 0.020 +BC4 plan-1 CAO 0.020 +BC4 plan-1 H15 0.020 +BC4 plan-1 NAJ 0.020 +BC4 plan-2 CAL 0.020 +BC4 plan-2 NAI 0.020 +BC4 plan-2 NAJ 0.020 +BC4 plan-2 OAB 0.020 +BC4 plan-3 CAL 0.020 +BC4 plan-3 CAN 0.020 +BC4 plan-3 H16 0.020 +BC4 plan-3 NAI 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +BC4 ring-1 CAN NO +BC4 ring-1 CAO NO +BC4 ring-1 NAJ NO +BC4 ring-1 CAL NO +BC4 ring-1 NAI NO +BC4 ring-2 CAM NO +BC4 ring-2 SAK NO +BC4 ring-2 CAH NO +BC4 ring-2 CAN NO +BC4 ring-2 CAO NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -BC4 SMILES ACDLabs 12.01 O=C1NC2C(SCC2N1)CCCCC#C -BC4 InChI InChI 1.03 InChI=1S/C11H16N2OS/c1-2-3-4-5-6-9-10-8(7-15-9)12-11(14)13-10/h1,8-10H,3-7H2,(H2,12,13,14)/t8-,9-,10-/m0/s1 -BC4 InChIKey InChI 1.03 MGFIEEWTLUFGHD-GUBZILKMSA-N -BC4 SMILES_CANONICAL CACTVS 3.385 O=C1N[C@H]2CS[C@@H](CCCCC#C)[C@H]2N1 -BC4 SMILES CACTVS 3.385 O=C1N[CH]2CS[CH](CCCCC#C)[CH]2N1 -BC4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C#CCCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2 -BC4 SMILES "OpenEye OEToolkits" 1.7.6 C#CCCCCC1C2C(CS1)NC(=O)N2 +BC4 SMILES ACDLabs 12.01 "O=C1NC2C(SCC2N1)CCCCC#C" +BC4 InChI InChI 1.03 "InChI=1S/C11H16N2OS/c1-2-3-4-5-6-9-10-8(7-15-9)12-11(14)13-10/h1,8-10H,3-7H2,(H2,12,13,14)/t8-,9-,10-/m0/s1" +BC4 InChIKey InChI 1.03 MGFIEEWTLUFGHD-GUBZILKMSA-N +BC4 SMILES_CANONICAL CACTVS 3.385 "O=C1N[C@H]2CS[C@@H](CCCCC#C)[C@H]2N1" +BC4 SMILES CACTVS 3.385 "O=C1N[CH]2CS[CH](CCCCC#C)[CH]2N1" +BC4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C#CCCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2" +BC4 SMILES "OpenEye OEToolkits" 1.7.6 "C#CCCCCC1C2C(CS1)NC(=O)N2" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -BC4 acedrg 243 "dictionary generator" -BC4 acedrg_database 11 "data source" -BC4 rdkit 2017.03.2 "Chemoinformatics tool" -BC4 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BC4 acedrg 326 "dictionary generator" +BC4 acedrg_database 12 "data source" +BC4 rdkit 2023.03.3 "Chemoinformatics tool" +BC4 servalcat 0.4.120 'optimization tool' diff --git a/b/BDQ.cif b/b/BDQ.cif index 0d6d4bfa2..e2f26601c 100644 --- a/b/BDQ.cif +++ b/b/BDQ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,153 +7,221 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BDQ BDQ 1-(4-cyanophenyl)-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea NON-POLYMER 61 32 . -# +BDQ BDQ "1-(4-cyanophenyl)-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea" NON-POLYMER 61 32 . + data_comp_BDQ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BDQ C1 C CT 0 21.729 12.680 24.359 -BDQ N1 N NR5 0 22.417 11.562 25.010 -BDQ O1 O O 0 20.308 12.455 22.372 -BDQ C2 C CR5 0 22.324 10.441 24.332 -BDQ N2 N NT 0 21.523 10.654 23.191 -BDQ O2 O O 0 26.244 13.190 19.626 -BDQ C3 C CR5 0 21.058 11.960 23.194 -BDQ N3 N NH2 1 22.908 9.318 24.649 -BDQ C4 C CH3 0 22.715 13.737 23.842 -BDQ N4 N NH1 0 24.963 12.929 17.767 -BDQ C5 C CH2 0 20.693 13.338 25.289 -BDQ N5 N NH1 0 25.368 15.036 18.608 -BDQ C6 C CH1 0 19.682 12.440 26.011 -BDQ N6 N NSP 0 24.879 19.706 23.513 -BDQ C7 C CH3 0 18.388 13.196 26.288 -BDQ C8 C CH3 0 20.235 11.865 27.312 -BDQ C9 C CH2 0 21.311 9.723 22.080 -BDQ C10 C CR6 0 22.234 10.150 20.966 -BDQ C11 C CR16 0 23.606 9.991 21.093 -BDQ C12 C CR16 0 24.465 10.409 20.088 -BDQ C13 C CR6 0 23.970 11.004 18.934 -BDQ C14 C CR16 0 22.597 11.186 18.821 -BDQ C15 C CR16 0 21.740 10.768 19.827 -BDQ C16 C CH2 0 24.898 11.481 17.846 -BDQ C17 C CR6 0 25.243 15.975 19.656 -BDQ C18 C CR16 0 24.666 15.657 20.889 -BDQ C19 C CR16 0 25.714 17.271 19.436 -BDQ C20 C CR16 0 24.568 16.613 21.880 -BDQ C21 C CR16 0 25.615 18.228 20.427 -BDQ C22 C C 0 25.577 13.685 18.707 -BDQ C23 C CR6 0 25.041 17.906 21.656 -BDQ C24 C CSP 0 24.939 18.904 22.690 -BDQ HN1 H H 0 22.842 11.634 25.765 -BDQ HN3 H H 0 22.477 8.558 24.548 -BDQ H10 H H 0 23.730 9.326 24.961 -BDQ H4 H H 0 22.846 13.628 22.886 -BDQ H4A H H 0 23.568 13.631 24.294 -BDQ H4B H H 0 22.369 14.626 24.018 -BDQ HN4 H H 0 24.590 13.327 17.083 -BDQ H5 H H 0 20.191 13.987 24.753 -BDQ H5A H H 0 21.185 13.847 25.967 -BDQ HN5 H H 0 25.320 15.363 17.792 -BDQ H6 H H 0 19.463 11.681 25.418 -BDQ H7 H H 0 17.761 12.611 26.748 -BDQ H7A H H 0 17.997 13.489 25.446 -BDQ H7B H H 0 18.579 13.971 26.845 -BDQ H8 H H 0 20.647 12.575 27.834 -BDQ H8A H H 0 20.897 11.183 27.112 -BDQ H8B H H 0 19.510 11.467 27.825 -BDQ H9 H H 0 20.380 9.760 21.781 -BDQ H9A H H 0 21.519 8.809 22.358 -BDQ H11 H H 0 23.958 9.584 21.867 -BDQ H12 H H 0 25.393 10.283 20.186 -BDQ H14 H H 0 22.244 11.593 18.048 -BDQ H15 H H 0 20.811 10.894 19.730 -BDQ H16 H H 0 25.798 11.128 18.006 -BDQ H16A H H 0 24.587 11.131 16.984 -BDQ H18 H H 0 24.345 14.787 21.046 -BDQ H19 H H 0 26.102 17.492 18.608 -BDQ H20 H H 0 24.179 16.387 22.707 -BDQ H21 H H 0 25.938 19.097 20.266 +BDQ C1 C1 C CT 0 -4.415 -0.715 0.427 +BDQ N1 N1 N NH1 0 -4.187 0.254 1.495 +BDQ O1 O1 O O 0 -2.803 -2.489 -0.147 +BDQ C2 C2 C CR5 0 -2.993 0.160 2.057 +BDQ N2 N2 N NH0 0 -2.254 -0.835 1.355 +BDQ O2 O2 O O 0 4.363 2.181 -0.489 +BDQ C3 C3 C CR5 0 -3.091 -1.497 0.494 +BDQ N3 N3 N NH2 1 -2.569 0.920 3.057 +BDQ C4 C4 C CH3 0 -4.467 -0.025 -0.948 +BDQ N4 N4 N NH1 0 3.564 1.551 -2.505 +BDQ C5 C5 C CH2 0 -5.584 -1.699 0.773 +BDQ N5 N5 N NH1 0 5.709 0.918 -1.893 +BDQ C6 C6 C CH1 0 -7.114 -1.391 0.695 +BDQ N6 N6 N NSP 0 11.129 -1.225 1.593 +BDQ C7 C7 C CH3 0 -7.531 0.015 1.175 +BDQ C8 C8 C CH3 0 -7.709 -1.683 -0.705 +BDQ C9 C9 C CH2 0 -0.828 -1.145 1.495 +BDQ C10 C10 C CR6 0 -0.026 -0.327 0.509 +BDQ C11 C11 C CR16 0 0.374 0.962 0.825 +BDQ C12 C12 C CR16 0 1.094 1.721 -0.081 +BDQ C13 C13 C CR6 0 1.418 1.216 -1.333 +BDQ C14 C14 C CR16 0 1.009 -0.071 -1.650 +BDQ C15 C15 C CR16 0 0.289 -0.831 -0.744 +BDQ C16 C16 C CH2 0 2.207 2.038 -2.326 +BDQ C17 C17 C CR6 0 6.810 0.481 -1.112 +BDQ C18 C18 C CR16 0 6.841 0.524 0.285 +BDQ C19 C19 C CR16 0 7.931 -0.005 -1.791 +BDQ C20 C20 C CR16 0 7.946 0.081 0.976 +BDQ C21 C21 C CR16 0 9.037 -0.443 -1.097 +BDQ C22 C22 C C 0 4.532 1.618 -1.562 +BDQ C23 C23 C CR6 0 9.054 -0.403 0.292 +BDQ C24 C24 C CSP 0 10.211 -0.861 1.017 +BDQ HN1 HN1 H H 0 -4.766 0.853 1.731 +BDQ HN3 HN3 H H 0 -1.777 0.820 3.408 +BDQ H2 H2 H H 0 -3.100 1.538 3.372 +BDQ H4 H4 H H 0 -4.465 -0.698 -1.648 +BDQ H4A H4A H H 0 -3.692 0.551 -1.051 +BDQ H4B H4B H H 0 -5.277 0.507 -1.013 +BDQ HN4 HN4 H H 0 3.729 1.204 -3.281 +BDQ H5 H5 H H 0 -5.422 -1.984 1.697 +BDQ H5A H5A H H 0 -5.437 -2.500 0.226 +BDQ HN5 HN5 H H 0 5.778 0.723 -2.744 +BDQ H6 H6 H H 0 -7.553 -2.029 1.314 +BDQ H7 H7 H H 0 -8.501 0.099 1.151 +BDQ H7A H7A H H 0 -7.134 0.689 0.597 +BDQ H7B H7B H H 0 -7.221 0.150 2.086 +BDQ H8 H8 H H 0 -7.520 -2.604 -0.954 +BDQ H8A H8A H H 0 -7.315 -1.085 -1.362 +BDQ H8B H8B H H 0 -8.673 -1.551 -0.687 +BDQ H9 H9 H H 0 -0.680 -2.100 1.335 +BDQ H9A H9A H H 0 -0.539 -0.939 2.407 +BDQ H11 H11 H H 0 0.161 1.324 1.671 +BDQ H12 H12 H H 0 1.365 2.593 0.155 +BDQ H14 H14 H H 0 1.223 -0.433 -2.495 +BDQ H15 H15 H H 0 0.018 -1.704 -0.979 +BDQ H16 H16 H H 0 1.747 2.019 -3.192 +BDQ H16A H16A H H 0 2.243 2.971 -2.025 +BDQ H18 H18 H H 0 6.096 0.843 0.761 +BDQ H19 H19 H H 0 7.930 -0.036 -2.732 +BDQ H20 H20 H H 0 7.947 0.113 1.920 +BDQ H21 H21 H H 0 9.784 -0.770 -1.573 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BDQ C1 C[5](C[5]N[5]O)(N[5]C[5]H)(CCHH)(CH3){1|C<4>,1|N<3>} +BDQ N1 N[5](C[5]C[5]CC)(C[5]N[5]N)(H){1|C<4>,1|O<1>} +BDQ O1 O(C[5]C[5]N[5]) +BDQ C2 C[5](N[5]C[5]C)(N[5]C[5]H)(NHH){1|O<1>,2|C<4>} +BDQ N2 N[5](C[5]C[5]O)(C[5]N[5]N)(CC[6a]HH){1|H<1>,2|C<4>} +BDQ O2 O(CNN) +BDQ C3 C[5](C[5]N[5]CC)(N[5]C[5]C)(O){1|H<1>,1|N<3>} +BDQ N3 N(C[5]N[5]2)(H)2 +BDQ C4 C(C[5]C[5]N[5]C)(H)3 +BDQ N4 N(CC[6a]HH)(CNO)(H) +BDQ C5 C(C[5]C[5]N[5]C)(CCCH)(H)2 +BDQ N5 N(C[6a]C[6a]2)(CNO)(H) +BDQ C6 C(CC[5]HH)(CH3)2(H) +BDQ N6 N(CC[6a]) +BDQ C7 C(CCCH)(H)3 +BDQ C8 C(CCCH)(H)3 +BDQ C9 C(C[6a]C[6a]2)(N[5]C[5]2)(H)2 +BDQ C10 C[6a](C[6a]C[6a]H)2(CN[5]HH){1|C<3>,2|H<1>} +BDQ C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +BDQ C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +BDQ C13 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +BDQ C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +BDQ C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +BDQ C16 C(C[6a]C[6a]2)(NCH)(H)2 +BDQ C17 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +BDQ C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +BDQ C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +BDQ C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +BDQ C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +BDQ C22 C(NC[6a]H)(NCH)(O) +BDQ C23 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +BDQ C24 C(C[6a]C[6a]2)(N) +BDQ HN1 H(N[5]C[5]2) +BDQ HN3 H(NC[5]H) +BDQ H2 H(NC[5]H) +BDQ H4 H(CC[5]HH) +BDQ H4A H(CC[5]HH) +BDQ H4B H(CC[5]HH) +BDQ HN4 H(NCC) +BDQ H5 H(CC[5]CH) +BDQ H5A H(CC[5]CH) +BDQ HN5 H(NC[6a]C) +BDQ H6 H(CC3) +BDQ H7 H(CCHH) +BDQ H7A H(CCHH) +BDQ H7B H(CCHH) +BDQ H8 H(CCHH) +BDQ H8A H(CCHH) +BDQ H8B H(CCHH) +BDQ H9 H(CC[6a]N[5]H) +BDQ H9A H(CC[6a]N[5]H) +BDQ H11 H(C[6a]C[6a]2) +BDQ H12 H(C[6a]C[6a]2) +BDQ H14 H(C[6a]C[6a]2) +BDQ H15 H(C[6a]C[6a]2) +BDQ H16 H(CC[6a]HN) +BDQ H16A H(CC[6a]HN) +BDQ H18 H(C[6a]C[6a]2) +BDQ H19 H(C[6a]C[6a]2) +BDQ H20 H(C[6a]C[6a]2) +BDQ H21 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BDQ C1 N1 SINGLE n 1.464 0.0100 1.464 0.0100 -BDQ C1 C3 SINGLE n 1.525 0.0100 1.525 0.0100 -BDQ C1 C4 SINGLE n 1.529 0.0131 1.529 0.0131 -BDQ C1 C5 SINGLE n 1.536 0.0100 1.536 0.0100 -BDQ N1 C2 SINGLE n 1.313 0.0100 1.313 0.0100 -BDQ O1 C3 DOUBLE n 1.217 0.0149 1.217 0.0149 -BDQ C2 N2 SINGLE n 1.410 0.0200 1.410 0.0200 -BDQ C2 N3 DOUBLE n 1.305 0.0100 1.305 0.0100 -BDQ N2 C3 SINGLE n 1.386 0.0163 1.386 0.0163 -BDQ N2 C9 SINGLE n 1.465 0.0115 1.465 0.0115 -BDQ O2 C22 DOUBLE n 1.235 0.0158 1.235 0.0158 -BDQ N4 C16 SINGLE n 1.450 0.0100 1.450 0.0100 -BDQ N4 C22 SINGLE n 1.348 0.0100 1.348 0.0100 -BDQ C5 C6 SINGLE n 1.523 0.0141 1.523 0.0141 -BDQ N5 C17 SINGLE n 1.407 0.0126 1.407 0.0126 -BDQ N5 C22 SINGLE n 1.360 0.0168 1.360 0.0168 -BDQ C6 C7 SINGLE n 1.521 0.0151 1.521 0.0151 -BDQ C6 C8 SINGLE n 1.521 0.0151 1.521 0.0151 -BDQ N6 C24 TRIPLE n 1.149 0.0200 1.149 0.0200 -BDQ C9 C10 SINGLE n 1.510 0.0100 1.510 0.0100 -BDQ C10 C11 DOUBLE y 1.381 0.0129 1.381 0.0129 -BDQ C10 C15 SINGLE y 1.381 0.0129 1.381 0.0129 -BDQ C11 C12 SINGLE y 1.384 0.0100 1.384 0.0100 -BDQ C12 C13 DOUBLE y 1.386 0.0100 1.386 0.0100 -BDQ C13 C14 SINGLE y 1.386 0.0100 1.386 0.0100 -BDQ C13 C16 SINGLE n 1.508 0.0100 1.508 0.0100 -BDQ C14 C15 DOUBLE y 1.384 0.0100 1.384 0.0100 -BDQ C17 C18 DOUBLE y 1.392 0.0100 1.392 0.0100 -BDQ C17 C19 SINGLE y 1.392 0.0100 1.392 0.0100 -BDQ C18 C20 SINGLE y 1.377 0.0100 1.377 0.0100 -BDQ C19 C21 DOUBLE y 1.377 0.0100 1.377 0.0100 -BDQ C20 C23 DOUBLE y 1.392 0.0100 1.392 0.0100 -BDQ C21 C23 SINGLE y 1.392 0.0100 1.392 0.0100 -BDQ C23 C24 SINGLE n 1.441 0.0112 1.441 0.0112 -BDQ N1 HN1 SINGLE n 1.016 0.0100 0.869 0.0200 -BDQ N3 HN3 SINGLE n 1.016 0.0100 0.879 0.0200 -BDQ N3 H10 SINGLE n 1.016 0.0100 0.879 0.0200 -BDQ C4 H4 SINGLE n 1.089 0.0100 0.970 0.0163 -BDQ C4 H4A SINGLE n 1.089 0.0100 0.970 0.0163 -BDQ C4 H4B SINGLE n 1.089 0.0100 0.970 0.0163 -BDQ N4 HN4 SINGLE n 1.016 0.0100 0.874 0.0186 -BDQ C5 H5 SINGLE n 1.089 0.0100 0.980 0.0120 -BDQ C5 H5A SINGLE n 1.089 0.0100 0.980 0.0120 -BDQ N5 HN5 SINGLE n 1.016 0.0100 0.879 0.0200 -BDQ C6 H6 SINGLE n 1.089 0.0100 0.989 0.0162 -BDQ C7 H7 SINGLE n 1.089 0.0100 0.973 0.0146 -BDQ C7 H7A SINGLE n 1.089 0.0100 0.973 0.0146 -BDQ C7 H7B SINGLE n 1.089 0.0100 0.973 0.0146 -BDQ C8 H8 SINGLE n 1.089 0.0100 0.973 0.0146 -BDQ C8 H8A SINGLE n 1.089 0.0100 0.973 0.0146 -BDQ C8 H8B SINGLE n 1.089 0.0100 0.973 0.0146 -BDQ C9 H9 SINGLE n 1.089 0.0100 0.978 0.0140 -BDQ C9 H9A SINGLE n 1.089 0.0100 0.978 0.0140 -BDQ C11 H11 SINGLE n 1.082 0.0130 0.942 0.0167 -BDQ C12 H12 SINGLE n 1.082 0.0130 0.942 0.0167 -BDQ C14 H14 SINGLE n 1.082 0.0130 0.942 0.0167 -BDQ C15 H15 SINGLE n 1.082 0.0130 0.942 0.0167 -BDQ C16 H16 SINGLE n 1.089 0.0100 0.980 0.0169 -BDQ C16 H16A SINGLE n 1.089 0.0100 0.980 0.0169 -BDQ C18 H18 SINGLE n 1.082 0.0130 0.941 0.0138 -BDQ C19 H19 SINGLE n 1.082 0.0130 0.941 0.0138 -BDQ C20 H20 SINGLE n 1.082 0.0130 0.941 0.0168 -BDQ C21 H21 SINGLE n 1.082 0.0130 0.941 0.0168 +BDQ C1 N1 SINGLE n 1.460 0.0100 1.460 0.0100 +BDQ C1 C3 SINGLE n 1.535 0.0109 1.535 0.0109 +BDQ C1 C4 SINGLE n 1.535 0.0113 1.535 0.0113 +BDQ C1 C5 SINGLE n 1.555 0.0105 1.555 0.0105 +BDQ N1 C2 SINGLE n 1.327 0.0168 1.327 0.0168 +BDQ O1 C3 DOUBLE n 1.212 0.0100 1.212 0.0100 +BDQ C2 N2 SINGLE n 1.417 0.0140 1.417 0.0140 +BDQ C2 N3 DOUBLE n 1.320 0.0145 1.320 0.0145 +BDQ N2 C3 SINGLE n 1.366 0.0100 1.366 0.0100 +BDQ N2 C9 SINGLE n 1.461 0.0110 1.461 0.0110 +BDQ O2 C22 DOUBLE n 1.219 0.0160 1.219 0.0160 +BDQ N4 C16 SINGLE n 1.450 0.0100 1.450 0.0100 +BDQ N4 C22 SINGLE n 1.346 0.0100 1.346 0.0100 +BDQ C5 C6 SINGLE n 1.538 0.0133 1.538 0.0133 +BDQ N5 C17 SINGLE n 1.406 0.0122 1.406 0.0122 +BDQ N5 C22 SINGLE n 1.375 0.0200 1.375 0.0200 +BDQ C6 C7 SINGLE n 1.519 0.0200 1.519 0.0200 +BDQ C6 C8 SINGLE n 1.519 0.0200 1.519 0.0200 +BDQ N6 C24 TRIPLE n 1.143 0.0104 1.143 0.0104 +BDQ C9 C10 SINGLE n 1.510 0.0112 1.510 0.0112 +BDQ C10 C11 DOUBLE y 1.386 0.0155 1.386 0.0155 +BDQ C10 C15 SINGLE y 1.386 0.0155 1.386 0.0155 +BDQ C11 C12 SINGLE y 1.384 0.0132 1.384 0.0132 +BDQ C12 C13 DOUBLE y 1.387 0.0119 1.387 0.0119 +BDQ C13 C14 SINGLE y 1.387 0.0119 1.387 0.0119 +BDQ C13 C16 SINGLE n 1.509 0.0100 1.509 0.0100 +BDQ C14 C15 DOUBLE y 1.384 0.0132 1.384 0.0132 +BDQ C17 C18 DOUBLE y 1.393 0.0100 1.393 0.0100 +BDQ C17 C19 SINGLE y 1.393 0.0100 1.393 0.0100 +BDQ C18 C20 SINGLE y 1.377 0.0100 1.377 0.0100 +BDQ C19 C21 DOUBLE y 1.377 0.0100 1.377 0.0100 +BDQ C20 C23 DOUBLE y 1.392 0.0100 1.392 0.0100 +BDQ C21 C23 SINGLE y 1.392 0.0100 1.392 0.0100 +BDQ C23 C24 SINGLE n 1.440 0.0107 1.440 0.0107 +BDQ N1 HN1 SINGLE n 1.013 0.0120 0.867 0.0115 +BDQ N3 HN3 SINGLE n 1.013 0.0120 0.873 0.0200 +BDQ N3 H2 SINGLE n 1.013 0.0120 0.873 0.0200 +BDQ C4 H4 SINGLE n 1.092 0.0100 0.971 0.0172 +BDQ C4 H4A SINGLE n 1.092 0.0100 0.971 0.0172 +BDQ C4 H4B SINGLE n 1.092 0.0100 0.971 0.0172 +BDQ N4 HN4 SINGLE n 1.013 0.0120 0.865 0.0200 +BDQ C5 H5 SINGLE n 1.092 0.0100 0.980 0.0108 +BDQ C5 H5A SINGLE n 1.092 0.0100 0.980 0.0108 +BDQ N5 HN5 SINGLE n 1.013 0.0120 0.874 0.0200 +BDQ C6 H6 SINGLE n 1.092 0.0100 0.992 0.0164 +BDQ C7 H7 SINGLE n 1.092 0.0100 0.972 0.0156 +BDQ C7 H7A SINGLE n 1.092 0.0100 0.972 0.0156 +BDQ C7 H7B SINGLE n 1.092 0.0100 0.972 0.0156 +BDQ C8 H8 SINGLE n 1.092 0.0100 0.972 0.0156 +BDQ C8 H8A SINGLE n 1.092 0.0100 0.972 0.0156 +BDQ C8 H8B SINGLE n 1.092 0.0100 0.972 0.0156 +BDQ C9 H9 SINGLE n 1.092 0.0100 0.979 0.0119 +BDQ C9 H9A SINGLE n 1.092 0.0100 0.979 0.0119 +BDQ C11 H11 SINGLE n 1.085 0.0150 0.944 0.0143 +BDQ C12 H12 SINGLE n 1.085 0.0150 0.944 0.0143 +BDQ C14 H14 SINGLE n 1.085 0.0150 0.944 0.0143 +BDQ C15 H15 SINGLE n 1.085 0.0150 0.944 0.0143 +BDQ C16 H16 SINGLE n 1.092 0.0100 0.981 0.0141 +BDQ C16 H16A SINGLE n 1.092 0.0100 0.981 0.0141 +BDQ C18 H18 SINGLE n 1.085 0.0150 0.942 0.0140 +BDQ C19 H19 SINGLE n 1.085 0.0150 0.942 0.0140 +BDQ C20 H20 SINGLE n 1.085 0.0150 0.944 0.0152 +BDQ C21 H21 SINGLE n 1.085 0.0150 0.944 0.0152 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -162,115 +229,116 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BDQ N1 C1 C3 100.646 1.50 -BDQ N1 C1 C4 111.856 1.50 -BDQ N1 C1 C5 110.800 1.53 -BDQ C3 C1 C4 109.957 1.50 -BDQ C3 C1 C5 110.323 1.50 -BDQ C4 C1 C5 109.045 1.74 -BDQ C1 N1 C2 112.582 2.00 -BDQ C1 N1 HN1 123.715 1.50 -BDQ C2 N1 HN1 123.703 1.50 -BDQ N1 C2 N2 109.116 2.20 -BDQ N1 C2 N3 125.436 1.50 -BDQ N2 C2 N3 125.448 2.40 -BDQ C2 N2 C3 109.935 2.71 -BDQ C2 N2 C9 126.579 1.50 -BDQ C3 N2 C9 123.150 1.50 -BDQ C1 C3 O1 126.288 1.50 -BDQ C1 C3 N2 108.095 1.65 -BDQ O1 C3 N2 125.617 1.50 -BDQ C2 N3 HN3 119.740 2.22 -BDQ C2 N3 H10 119.740 2.22 -BDQ HN3 N3 H10 120.519 2.04 -BDQ C1 C4 H4 109.580 1.50 -BDQ C1 C4 H4A 109.580 1.50 -BDQ C1 C4 H4B 109.580 1.50 -BDQ H4 C4 H4A 109.453 1.50 -BDQ H4 C4 H4B 109.453 1.50 -BDQ H4A C4 H4B 109.453 1.50 -BDQ C16 N4 C22 122.011 1.50 -BDQ C16 N4 HN4 119.186 1.54 -BDQ C22 N4 HN4 118.803 1.50 -BDQ C1 C5 C6 112.518 2.73 -BDQ C1 C5 H5 108.106 1.50 -BDQ C1 C5 H5A 108.106 1.50 -BDQ C6 C5 H5 108.186 1.50 -BDQ C6 C5 H5A 108.186 1.50 -BDQ H5 C5 H5A 107.535 1.50 -BDQ C17 N5 C22 127.320 1.50 -BDQ C17 N5 HN5 116.423 1.97 -BDQ C22 N5 HN5 116.258 1.50 -BDQ C5 C6 C7 111.273 1.91 -BDQ C5 C6 C8 111.273 1.91 -BDQ C5 C6 H6 107.761 1.50 -BDQ C7 C6 C8 110.424 1.50 -BDQ C7 C6 H6 108.016 1.50 -BDQ C8 C6 H6 108.016 1.50 -BDQ C6 C7 H7 109.344 1.50 -BDQ C6 C7 H7A 109.344 1.50 -BDQ C6 C7 H7B 109.344 1.50 -BDQ H7 C7 H7A 109.411 1.50 -BDQ H7 C7 H7B 109.411 1.50 -BDQ H7A C7 H7B 109.411 1.50 -BDQ C6 C8 H8 109.344 1.50 -BDQ C6 C8 H8A 109.344 1.50 -BDQ C6 C8 H8B 109.344 1.50 -BDQ H8 C8 H8A 109.411 1.50 -BDQ H8 C8 H8B 109.411 1.50 -BDQ H8A C8 H8B 109.411 1.50 -BDQ N2 C9 C10 112.283 3.00 -BDQ N2 C9 H9 109.141 1.50 -BDQ N2 C9 H9A 109.141 1.50 -BDQ C10 C9 H9 109.085 1.50 -BDQ C10 C9 H9A 109.085 1.50 -BDQ H9 C9 H9A 107.959 1.50 -BDQ C9 C10 C11 120.722 1.50 -BDQ C9 C10 C15 120.722 1.50 -BDQ C11 C10 C15 118.556 1.50 -BDQ C10 C11 C12 120.711 1.50 -BDQ C10 C11 H11 119.679 1.50 -BDQ C12 C11 H11 119.609 1.50 -BDQ C11 C12 C13 120.811 1.50 -BDQ C11 C12 H12 119.608 1.50 -BDQ C13 C12 H12 119.580 1.50 -BDQ C12 C13 C14 118.398 1.50 -BDQ C12 C13 C16 120.801 1.50 -BDQ C14 C13 C16 120.801 1.50 -BDQ C13 C14 C15 120.811 1.50 -BDQ C13 C14 H14 119.580 1.50 -BDQ C15 C14 H14 119.608 1.50 -BDQ C10 C15 C14 120.711 1.50 -BDQ C10 C15 H15 119.679 1.50 -BDQ C14 C15 H15 119.609 1.50 -BDQ N4 C16 C13 113.692 1.56 -BDQ N4 C16 H16 108.810 1.50 -BDQ N4 C16 H16A 108.810 1.50 -BDQ C13 C16 H16 109.073 1.50 -BDQ C13 C16 H16A 109.073 1.50 -BDQ H16 C16 H16A 107.860 1.50 -BDQ N5 C17 C18 120.304 3.00 -BDQ N5 C17 C19 120.313 3.00 -BDQ C18 C17 C19 119.393 1.50 -BDQ C17 C18 C20 120.086 1.50 -BDQ C17 C18 H18 119.857 1.50 -BDQ C20 C18 H18 120.057 1.50 -BDQ C17 C19 C21 120.086 1.50 -BDQ C17 C19 H19 119.857 1.50 -BDQ C21 C19 H19 120.057 1.50 -BDQ C18 C20 C23 120.197 1.50 -BDQ C18 C20 H20 119.521 1.50 -BDQ C23 C20 H20 120.283 1.50 -BDQ C19 C21 C23 120.197 1.50 -BDQ C19 C21 H21 119.521 1.50 -BDQ C23 C21 H21 120.283 1.50 -BDQ O2 C22 N4 122.487 1.50 -BDQ O2 C22 N5 122.787 1.50 -BDQ N4 C22 N5 114.726 2.57 -BDQ C20 C23 C21 120.039 1.50 -BDQ C20 C23 C24 119.981 1.50 -BDQ C21 C23 C24 119.981 1.50 -BDQ N6 C24 C23 177.968 1.50 +BDQ N1 C1 C3 100.727 1.50 +BDQ N1 C1 C4 111.714 1.50 +BDQ N1 C1 C5 111.076 1.82 +BDQ C3 C1 C4 110.289 2.21 +BDQ C3 C1 C5 108.909 3.00 +BDQ C4 C1 C5 109.252 3.00 +BDQ C1 N1 C2 112.655 3.00 +BDQ C1 N1 HN1 123.500 1.50 +BDQ C2 N1 HN1 123.845 3.00 +BDQ N1 C2 N2 108.544 3.00 +BDQ N1 C2 N3 125.469 1.50 +BDQ N2 C2 N3 125.987 1.50 +BDQ C2 N2 C3 109.434 1.50 +BDQ C2 N2 C9 127.260 3.00 +BDQ C3 N2 C9 123.307 1.83 +BDQ C1 C3 O1 126.949 1.50 +BDQ C1 C3 N2 107.736 1.50 +BDQ O1 C3 N2 125.316 1.71 +BDQ C2 N3 HN3 119.756 3.00 +BDQ C2 N3 H2 119.756 3.00 +BDQ HN3 N3 H2 120.488 3.00 +BDQ C1 C4 H4 109.447 1.50 +BDQ C1 C4 H4A 109.447 1.50 +BDQ C1 C4 H4B 109.447 1.50 +BDQ H4 C4 H4A 109.459 2.42 +BDQ H4 C4 H4B 109.459 2.42 +BDQ H4A C4 H4B 109.459 2.42 +BDQ C16 N4 C22 121.534 2.95 +BDQ C16 N4 HN4 118.770 3.00 +BDQ C22 N4 HN4 119.696 3.00 +BDQ C1 C5 C6 112.811 3.00 +BDQ C1 C5 H5 108.124 1.50 +BDQ C1 C5 H5A 108.124 1.50 +BDQ C6 C5 H5 108.076 1.50 +BDQ C6 C5 H5A 108.076 1.50 +BDQ H5 C5 H5A 107.272 1.50 +BDQ C17 N5 C22 127.153 2.44 +BDQ C17 N5 HN5 116.584 3.00 +BDQ C22 N5 HN5 116.263 3.00 +BDQ C5 C6 C7 111.077 3.00 +BDQ C5 C6 C8 111.077 3.00 +BDQ C5 C6 H6 108.319 1.50 +BDQ C7 C6 C8 110.636 1.55 +BDQ C7 C6 H6 108.028 1.50 +BDQ C8 C6 H6 108.028 1.50 +BDQ C6 C7 H7 109.488 1.50 +BDQ C6 C7 H7A 109.488 1.50 +BDQ C6 C7 H7B 109.488 1.50 +BDQ H7 C7 H7A 109.390 1.50 +BDQ H7 C7 H7B 109.390 1.50 +BDQ H7A C7 H7B 109.390 1.50 +BDQ C6 C8 H8 109.488 1.50 +BDQ C6 C8 H8A 109.488 1.50 +BDQ C6 C8 H8B 109.488 1.50 +BDQ H8 C8 H8A 109.390 1.50 +BDQ H8 C8 H8B 109.390 1.50 +BDQ H8A C8 H8B 109.390 1.50 +BDQ N2 C9 C10 112.614 2.48 +BDQ N2 C9 H9 108.931 1.50 +BDQ N2 C9 H9A 108.931 1.50 +BDQ C10 C9 H9 109.041 1.50 +BDQ C10 C9 H9A 109.041 1.50 +BDQ H9 C9 H9A 107.948 1.50 +BDQ C9 C10 C11 120.661 1.99 +BDQ C9 C10 C15 120.661 1.99 +BDQ C11 C10 C15 118.678 1.50 +BDQ C10 C11 C12 120.626 1.50 +BDQ C10 C11 H11 119.728 1.50 +BDQ C12 C11 H11 119.646 1.50 +BDQ C11 C12 C13 120.807 1.50 +BDQ C11 C12 H12 119.610 1.50 +BDQ C13 C12 H12 119.583 1.50 +BDQ C12 C13 C14 118.447 1.50 +BDQ C12 C13 C16 120.781 1.67 +BDQ C14 C13 C16 120.781 1.67 +BDQ C13 C14 C15 120.807 1.50 +BDQ C13 C14 H14 119.583 1.50 +BDQ C15 C14 H14 119.610 1.50 +BDQ C10 C15 C14 120.626 1.50 +BDQ C10 C15 H15 119.728 1.50 +BDQ C14 C15 H15 119.646 1.50 +BDQ N4 C16 C13 113.327 3.00 +BDQ N4 C16 H16 108.921 1.50 +BDQ N4 C16 H16A 108.921 1.50 +BDQ C13 C16 H16 109.042 1.50 +BDQ C13 C16 H16A 109.042 1.50 +BDQ H16 C16 H16A 107.905 1.50 +BDQ N5 C17 C18 120.376 3.00 +BDQ N5 C17 C19 120.376 3.00 +BDQ C18 C17 C19 119.247 1.50 +BDQ C17 C18 C20 120.027 1.50 +BDQ C17 C18 H18 119.875 1.50 +BDQ C20 C18 H18 120.098 1.50 +BDQ C17 C19 C21 120.027 1.50 +BDQ C17 C19 H19 119.875 1.50 +BDQ C21 C19 H19 120.098 1.50 +BDQ C18 C20 C23 120.381 1.50 +BDQ C18 C20 H20 119.449 1.50 +BDQ C23 C20 H20 120.170 1.50 +BDQ C19 C21 C23 120.381 1.50 +BDQ C19 C21 H21 119.449 1.50 +BDQ C23 C21 H21 120.170 1.50 +BDQ O2 C22 N4 122.831 1.50 +BDQ O2 C22 N5 123.521 1.50 +BDQ N4 C22 N5 113.648 1.50 +BDQ C20 C23 C21 119.937 1.50 +BDQ C20 C23 C24 120.031 1.50 +BDQ C21 C23 C24 120.031 1.50 +BDQ N6 C24 C23 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -281,37 +349,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BDQ sp2_sp3_2 C2 N1 C1 C4 120.000 10.0 6 -BDQ sp3_sp3_16 C4 C1 C5 C6 -60.000 10.0 3 -BDQ sp2_sp3_11 O1 C3 C1 C4 -60.000 10.0 6 -BDQ sp3_sp3_7 C5 C1 C4 H4 -60.000 10.0 3 -BDQ sp3_sp3_20 C1 C5 C6 C7 -60.000 10.0 3 -BDQ sp2_sp2_21 C18 C17 N5 C22 180.000 5.0 2 -BDQ sp2_sp2_27 O2 C22 N5 C17 0.000 5.0 2 -BDQ sp3_sp3_28 C5 C6 C7 H7 180.000 10.0 3 -BDQ sp3_sp3_40 C5 C6 C8 H8 60.000 10.0 3 -BDQ sp2_sp3_26 C11 C10 C9 N2 -90.000 10.0 6 -BDQ const_sp2_sp2_3 C9 C10 C11 C12 180.000 5.0 2 -BDQ const_43 C9 C10 C15 C14 180.000 10.0 2 -BDQ const_sp2_sp2_5 C10 C11 C12 C13 0.000 5.0 2 -BDQ const_10 C11 C12 C13 C16 180.000 10.0 2 -BDQ sp2_sp2_3 N3 C2 N1 C1 180.000 5.0 2 -BDQ const_15 C16 C13 C14 C15 180.000 10.0 2 -BDQ sp2_sp3_32 C12 C13 C16 N4 -90.000 10.0 6 -BDQ const_17 C13 C14 C15 C10 0.000 10.0 2 -BDQ const_23 N5 C17 C18 C20 180.000 10.0 2 -BDQ const_47 N5 C17 C19 C21 180.000 10.0 2 -BDQ const_25 C17 C18 C20 C23 0.000 10.0 2 -BDQ const_37 C17 C19 C21 C23 0.000 10.0 2 -BDQ const_30 C18 C20 C23 C24 180.000 10.0 2 -BDQ const_34 C19 C21 C23 C24 180.000 10.0 2 -BDQ other_tor_1 N6 C24 C23 C20 90.000 10.0 1 -BDQ sp2_sp2_8 N3 C2 N2 C9 0.000 5.0 2 -BDQ sp2_sp2_13 N1 C2 N3 HN3 180.000 5.0 2 -BDQ sp2_sp3_14 C2 N2 C9 C10 -90.000 10.0 6 -BDQ sp2_sp2_12 O1 C3 N2 C9 0.000 5.0 2 -BDQ sp2_sp3_20 C22 N4 C16 C13 120.000 10.0 6 -BDQ sp2_sp2_19 O2 C22 N4 C16 0.000 5.0 2 +BDQ sp2_sp3_1 C2 N1 C1 C4 120.000 20.0 6 +BDQ sp3_sp3_1 C4 C1 C5 C6 -60.000 10.0 3 +BDQ sp2_sp3_2 O1 C3 C1 C4 -60.000 20.0 6 +BDQ sp3_sp3_2 C5 C1 C4 H4 -60.000 10.0 3 +BDQ sp3_sp3_3 C1 C5 C6 C7 -60.000 10.0 3 +BDQ sp2_sp2_1 C18 C17 N5 C22 180.000 5.0 2 +BDQ sp2_sp2_2 O2 C22 N5 C17 0.000 5.0 2 +BDQ sp3_sp3_4 C5 C6 C7 H7 180.000 10.0 3 +BDQ sp3_sp3_5 C5 C6 C8 H8 60.000 10.0 3 +BDQ sp2_sp3_3 C11 C10 C9 N2 -90.000 20.0 6 +BDQ const_0 C9 C10 C11 C12 180.000 0.0 1 +BDQ const_1 C9 C10 C15 C14 180.000 0.0 1 +BDQ const_2 C10 C11 C12 C13 0.000 0.0 1 +BDQ const_3 C11 C12 C13 C16 180.000 0.0 1 +BDQ sp2_sp2_3 N3 C2 N1 C1 180.000 5.0 1 +BDQ const_4 C16 C13 C14 C15 180.000 0.0 1 +BDQ sp2_sp3_4 C12 C13 C16 N4 -90.000 20.0 6 +BDQ const_5 C13 C14 C15 C10 0.000 0.0 1 +BDQ const_6 N5 C17 C18 C20 180.000 0.0 1 +BDQ const_7 N5 C17 C19 C21 180.000 0.0 1 +BDQ const_8 C17 C18 C20 C23 0.000 0.0 1 +BDQ const_9 C17 C19 C21 C23 0.000 0.0 1 +BDQ const_10 C18 C20 C23 C24 180.000 0.0 1 +BDQ const_11 C19 C21 C23 C24 180.000 0.0 1 +BDQ sp2_sp2_4 N3 C2 N2 C9 0.000 5.0 1 +BDQ sp2_sp2_5 N1 C2 N3 HN3 180.000 5.0 2 +BDQ sp2_sp3_5 C2 N2 C9 C10 -90.000 20.0 6 +BDQ sp2_sp2_6 O1 C3 N2 C9 0.000 5.0 1 +BDQ sp2_sp3_6 C22 N4 C16 C13 120.000 20.0 6 +BDQ sp2_sp2_7 O2 C22 N4 C16 0.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -320,83 +388,113 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -BDQ chir_1 C1 N1 C3 C5 negative -BDQ chir_2 C6 C5 C7 C8 both +BDQ chir_1 C1 N1 C3 C5 negative +BDQ chir_2 C6 C5 C7 C8 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -BDQ plan-1 C10 0.020 -BDQ plan-1 C11 0.020 -BDQ plan-1 C12 0.020 -BDQ plan-1 C13 0.020 -BDQ plan-1 C14 0.020 -BDQ plan-1 C15 0.020 -BDQ plan-1 C16 0.020 -BDQ plan-1 C9 0.020 -BDQ plan-1 H11 0.020 -BDQ plan-1 H12 0.020 -BDQ plan-1 H14 0.020 -BDQ plan-1 H15 0.020 -BDQ plan-2 C17 0.020 -BDQ plan-2 C18 0.020 -BDQ plan-2 C19 0.020 -BDQ plan-2 C20 0.020 -BDQ plan-2 C21 0.020 -BDQ plan-2 C23 0.020 -BDQ plan-2 C24 0.020 -BDQ plan-2 H18 0.020 -BDQ plan-2 H19 0.020 -BDQ plan-2 H20 0.020 -BDQ plan-2 H21 0.020 -BDQ plan-2 N5 0.020 -BDQ plan-3 C1 0.020 -BDQ plan-3 C2 0.020 -BDQ plan-3 HN1 0.020 -BDQ plan-3 N1 0.020 -BDQ plan-4 C2 0.020 -BDQ plan-4 N1 0.020 -BDQ plan-4 N2 0.020 -BDQ plan-4 N3 0.020 -BDQ plan-5 C1 0.020 -BDQ plan-5 C3 0.020 -BDQ plan-5 N2 0.020 -BDQ plan-5 O1 0.020 -BDQ plan-6 C2 0.020 -BDQ plan-6 H10 0.020 -BDQ plan-6 HN3 0.020 -BDQ plan-6 N3 0.020 -BDQ plan-7 C16 0.020 -BDQ plan-7 C22 0.020 -BDQ plan-7 HN4 0.020 -BDQ plan-7 N4 0.020 -BDQ plan-8 C17 0.020 -BDQ plan-8 C22 0.020 -BDQ plan-8 HN5 0.020 -BDQ plan-8 N5 0.020 -BDQ plan-9 C22 0.020 -BDQ plan-9 N4 0.020 -BDQ plan-9 N5 0.020 -BDQ plan-9 O2 0.020 +BDQ plan-1 C10 0.020 +BDQ plan-1 C11 0.020 +BDQ plan-1 C12 0.020 +BDQ plan-1 C13 0.020 +BDQ plan-1 C14 0.020 +BDQ plan-1 C15 0.020 +BDQ plan-1 C16 0.020 +BDQ plan-1 C9 0.020 +BDQ plan-1 H11 0.020 +BDQ plan-1 H12 0.020 +BDQ plan-1 H14 0.020 +BDQ plan-1 H15 0.020 +BDQ plan-2 C17 0.020 +BDQ plan-2 C18 0.020 +BDQ plan-2 C19 0.020 +BDQ plan-2 C20 0.020 +BDQ plan-2 C21 0.020 +BDQ plan-2 C23 0.020 +BDQ plan-2 C24 0.020 +BDQ plan-2 H18 0.020 +BDQ plan-2 H19 0.020 +BDQ plan-2 H20 0.020 +BDQ plan-2 H21 0.020 +BDQ plan-2 N5 0.020 +BDQ plan-3 C1 0.020 +BDQ plan-3 C2 0.020 +BDQ plan-3 HN1 0.020 +BDQ plan-3 N1 0.020 +BDQ plan-4 C2 0.020 +BDQ plan-4 N1 0.020 +BDQ plan-4 N2 0.020 +BDQ plan-4 N3 0.020 +BDQ plan-5 C2 0.020 +BDQ plan-5 C3 0.020 +BDQ plan-5 C9 0.020 +BDQ plan-5 N2 0.020 +BDQ plan-6 C1 0.020 +BDQ plan-6 C3 0.020 +BDQ plan-6 N2 0.020 +BDQ plan-6 O1 0.020 +BDQ plan-7 C2 0.020 +BDQ plan-7 H2 0.020 +BDQ plan-7 HN3 0.020 +BDQ plan-7 N3 0.020 +BDQ plan-8 C16 0.020 +BDQ plan-8 C22 0.020 +BDQ plan-8 HN4 0.020 +BDQ plan-8 N4 0.020 +BDQ plan-9 C17 0.020 +BDQ plan-9 C22 0.020 +BDQ plan-9 HN5 0.020 +BDQ plan-9 N5 0.020 +BDQ plan-10 C22 0.020 +BDQ plan-10 N4 0.020 +BDQ plan-10 N5 0.020 +BDQ plan-10 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +BDQ ring-1 C1 NO +BDQ ring-1 N1 NO +BDQ ring-1 C2 NO +BDQ ring-1 N2 NO +BDQ ring-1 C3 NO +BDQ ring-2 C10 YES +BDQ ring-2 C11 YES +BDQ ring-2 C12 YES +BDQ ring-2 C13 YES +BDQ ring-2 C14 YES +BDQ ring-2 C15 YES +BDQ ring-3 C17 YES +BDQ ring-3 C18 YES +BDQ ring-3 C19 YES +BDQ ring-3 C20 YES +BDQ ring-3 C21 YES +BDQ ring-3 C23 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -BDQ SMILES_CANONICAL CACTVS 3.352 CC(C)C[C@@]1(C)NC(=N)N(Cc2ccc(CNC(=O)Nc3ccc(cc3)C#N)cc2)C1=O -BDQ SMILES CACTVS 3.352 CC(C)C[C]1(C)NC(=N)N(Cc2ccc(CNC(=O)Nc3ccc(cc3)C#N)cc2)C1=O -BDQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C\1/N[C@](C(=O)N1Cc2ccc(cc2)CNC(=O)Nc3ccc(cc3)C#N)(C)CC(C)C" -BDQ SMILES "OpenEye OEToolkits" 1.7.0 CC(C)CC1(C(=O)N(C(=N)N1)Cc2ccc(cc2)CNC(=O)Nc3ccc(cc3)C#N)C -BDQ InChI InChI 1.03 InChI=1S/C24H28N6O2/c1-16(2)12-24(3)21(31)30(22(26)29-24)15-19-6-4-18(5-7-19)14-27-23(32)28-20-10-8-17(13-25)9-11-20/h4-11,16H,12,14-15H2,1-3H3,(H2,26,29)(H2,27,28,32)/t24-/m1/s1 -BDQ InChIKey InChI 1.03 CTKHUQYUPSHMQE-XMMPIXPASA-N +BDQ SMILES_CANONICAL CACTVS 3.352 "CC(C)C[C@@]1(C)NC(=N)N(Cc2ccc(CNC(=O)Nc3ccc(cc3)C#N)cc2)C1=O" +BDQ SMILES CACTVS 3.352 "CC(C)C[C]1(C)NC(=N)N(Cc2ccc(CNC(=O)Nc3ccc(cc3)C#N)cc2)C1=O" +BDQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C\1/N[C@](C(=O)N1Cc2ccc(cc2)CNC(=O)Nc3ccc(cc3)C#N)(C)CC(C)C" +BDQ SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)CC1(C(=O)N(C(=N)N1)Cc2ccc(cc2)CNC(=O)Nc3ccc(cc3)C#N)C" +BDQ InChI InChI 1.03 "InChI=1S/C24H28N6O2/c1-16(2)12-24(3)21(31)30(22(26)29-24)15-19-6-4-18(5-7-19)14-27-23(32)28-20-10-8-17(13-25)9-11-20/h4-11,16H,12,14-15H2,1-3H3,(H2,26,29)(H2,27,28,32)/t24-/m1/s1" +BDQ InChIKey InChI 1.03 CTKHUQYUPSHMQE-XMMPIXPASA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -BDQ acedrg 243 "dictionary generator" -BDQ acedrg_database 11 "data source" -BDQ rdkit 2017.03.2 "Chemoinformatics tool" -BDQ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BDQ acedrg 326 "dictionary generator" +BDQ acedrg_database 12 "data source" +BDQ rdkit 2023.03.3 "Chemoinformatics tool" +BDQ servalcat 0.4.120 'optimization tool' diff --git a/b/BFV.cif b/b/BFV.cif index b1c6dd8c8..b26f05023 100644 --- a/b/BFV.cif +++ b/b/BFV.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,206 +7,299 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BFV BFV N-benzyl-1-{3-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}methanamine NON-POLYMER 86 46 . -# +BFV BFV "N-benzyl-1-{3-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}methanamine" NON-POLYMER 86 46 . + data_comp_BFV -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BFV C1 C CH2 0 -5.472 -22.630 -59.051 -BFV C13 C CH2 0 -4.360 -22.835 -61.255 -BFV C15 C CH2 0 -3.123 -21.955 -61.116 -BFV C17 C CH2 0 -1.818 -22.689 -61.366 -BFV C22 C CR5 0 -0.896 -24.291 -58.317 -BFV C23 C CR56 0 -1.126 -25.440 -59.095 -BFV C24 C CR56 0 -1.499 -24.991 -60.322 -BFV C3 C CH2 0 -5.954 -20.997 -60.737 -BFV C30 C CH2 0 -1.837 -25.876 -61.469 -BFV C31 C CH2 0 -2.085 -27.277 -60.935 -BFV C33 C CH2 0 -1.029 -26.898 -58.765 -BFV C39 C CR6 0 -0.481 -24.170 -56.905 -BFV C4 C CH2 0 -7.301 -20.727 -60.113 -BFV C41 C CR16 0 0.445 -23.203 -56.513 -BFV C42 C CR16 0 0.839 -23.086 -55.188 -BFV C43 C CR6 0 0.310 -23.940 -54.232 -BFV C44 C CR6 0 -0.623 -24.921 -54.608 -BFV C45 C CR16 0 -1.013 -25.030 -55.944 -BFV C54 C CSP 0 -1.180 -25.815 -53.627 -BFV C56 C CSP 0 -1.782 -26.632 -52.892 -BFV C58 C CR6 0 -2.691 -27.597 -52.325 -BFV C6 C CH2 0 -6.752 -22.206 -58.373 -BFV C60 C CR16 0 -3.248 -28.601 -53.127 -BFV C61 C CR6 0 -4.130 -29.544 -52.598 -BFV C62 C CR16 0 -4.452 -29.472 -51.245 -BFV C63 C CR16 0 -3.909 -28.482 -50.438 -BFV C64 C CR16 0 -3.034 -27.549 -50.969 -BFV C71 C CH2 0 -4.738 -30.632 -53.456 -BFV C75 C CH2 0 -5.940 -29.255 -55.118 -BFV C77 C CR6 0 -5.673 -28.453 -56.369 -BFV C79 C CR16 0 -4.866 -27.322 -56.325 -BFV C80 C CR16 0 -4.621 -26.584 -57.476 -BFV C81 C CR16 0 -5.181 -26.968 -58.678 -BFV C82 C CR16 0 -5.984 -28.088 -58.734 -BFV C83 C CR16 0 -6.231 -28.829 -57.585 -BFV C94 C CH3 0 -2.190 -30.045 -59.285 -BFV N19 N NR5 0 -1.492 -23.630 -60.298 -BFV N2 N NT 0 -5.545 -22.388 -60.499 -BFV N21 N NRD5 0 -1.127 -23.202 -59.061 -BFV N32 N NT 0 -1.016 -27.693 -60.009 -BFV N73 N NT1 0 -4.929 -30.290 -54.870 -BFV O5 O O2 0 -7.753 -21.810 -59.305 -BFV O92 O O 0 -0.476 -29.793 -61.203 -BFV O96 O O 0 0.302 -29.481 -58.903 -BFV S90 S S3 0 -0.722 -29.301 -59.884 -BFV CL52 CL CL 0 0.818 -23.775 -52.576 -BFV H1 H H 0 -4.719 -22.126 -58.669 -BFV H2 H H 0 -5.315 -23.587 -58.886 -BFV H3 H H 0 -4.137 -23.741 -60.965 -BFV H4 H H 0 -4.602 -22.883 -62.200 -BFV H5 H H 0 -3.100 -21.570 -60.216 -BFV H6 H H 0 -3.193 -21.211 -61.752 -BFV H7 H H 0 -1.096 -22.035 -61.446 -BFV H8 H H 0 -1.882 -23.171 -62.215 -BFV H9 H H 0 -5.289 -20.385 -60.350 -BFV H10 H H 0 -6.000 -20.829 -61.705 -BFV H11 H H 0 -2.632 -25.552 -61.922 -BFV H12 H H 0 -1.105 -25.894 -62.107 -BFV H13 H H 0 -2.139 -27.893 -61.682 -BFV H14 H H 0 -2.938 -27.294 -60.472 -BFV H15 H H 0 -1.789 -27.171 -58.210 -BFV H16 H H 0 -0.211 -27.069 -58.253 -BFV H17 H H 0 -7.955 -20.563 -60.821 -BFV H18 H H 0 -7.243 -19.921 -59.562 -BFV H19 H H 0 0.807 -22.621 -57.153 -BFV H20 H H 0 1.462 -22.429 -54.938 -BFV H21 H H 0 -1.631 -25.681 -56.196 -BFV H22 H H 0 -7.092 -22.951 -57.837 -BFV H23 H H 0 -6.563 -21.460 -57.768 -BFV H24 H H 0 -3.019 -28.639 -54.042 -BFV H25 H H 0 -5.050 -30.104 -50.872 -BFV H26 H H 0 -4.136 -28.447 -49.527 -BFV H27 H H 0 -2.668 -26.880 -50.416 -BFV H28 H H 0 -5.608 -30.878 -53.075 -BFV H29 H H 0 -4.162 -31.425 -53.403 -BFV H30 H H 0 -6.819 -29.684 -55.201 -BFV H31 H H 0 -5.983 -28.640 -54.356 -BFV H32 H H 0 -4.480 -27.054 -55.506 -BFV H33 H H 0 -4.071 -25.818 -57.436 -BFV H34 H H 0 -5.014 -26.466 -59.460 -BFV H35 H H 0 -6.367 -28.352 -59.555 -BFV H36 H H 0 -6.781 -29.594 -57.630 -BFV H37 H H 0 -2.829 -29.355 -59.060 -BFV H38 H H 0 -1.985 -30.568 -58.498 -BFV H39 H H 0 -2.559 -30.620 -59.970 -BFV H41 H H 0 -4.152 -30.191 -55.323 +BFV C1 C1 C CH2 0 -8.602 0.354 -0.738 +BFV C13 C2 C CH2 0 -6.508 -0.927 -1.463 +BFV C15 C3 C CH2 0 -6.398 -2.129 -0.517 +BFV C17 C4 C CH2 0 -5.578 -1.942 0.755 +BFV C22 C5 C CR5 0 -2.141 -2.145 -0.162 +BFV C23 C6 C CR56 0 -2.143 -0.833 0.362 +BFV C24 C7 C CR56 0 -3.435 -0.563 0.745 +BFV C3 C8 C CH2 0 -6.618 1.613 -1.442 +BFV C30 C9 C CH2 0 -3.927 0.725 1.330 +BFV C31 C10 C CH2 0 -2.858 1.809 1.256 +BFV C33 C11 C CH2 0 -1.115 0.253 0.483 +BFV C39 C12 C CR6 0 -1.048 -3.002 -0.691 +BFV C4 C13 C CH2 0 -7.370 2.065 -2.677 +BFV C41 C14 C CR16 0 -1.333 -4.079 -1.526 +BFV C42 C15 C CR16 0 -0.328 -4.895 -2.011 +BFV C43 C16 C CR6 0 0.982 -4.678 -1.625 +BFV C44 C17 C CR6 0 1.290 -3.637 -0.766 +BFV C45 C18 C CR16 0 0.276 -2.820 -0.293 +BFV C54 C19 C CSP 0 2.644 -3.401 -0.355 +BFV C56 C20 C CSP 0 3.769 -3.205 0.002 +BFV C58 C21 C CR6 0 5.111 -2.977 0.443 +BFV C6 C22 C CH2 0 -9.316 0.870 -1.971 +BFV C60 C23 C CR16 0 5.380 -1.986 1.386 +BFV C61 C24 C CR6 0 6.667 -1.754 1.830 +BFV C62 C25 C CR16 0 7.699 -2.520 1.315 +BFV C63 C26 C CR16 0 7.449 -3.508 0.379 +BFV C64 C27 C CR16 0 6.161 -3.739 -0.058 +BFV C71 C28 C CH2 0 6.954 -0.673 2.850 +BFV C75 C29 C CH2 0 7.723 1.643 3.159 +BFV C77 C30 C CR6 0 8.148 2.909 2.447 +BFV C79 C31 C CR16 0 9.465 3.089 2.047 +BFV C80 C32 C CR16 0 9.851 4.248 1.392 +BFV C81 C33 C CR16 0 8.929 5.232 1.125 +BFV C82 C34 C CR16 0 7.620 5.066 1.511 +BFV C83 C35 C CR16 0 7.227 3.910 2.167 +BFV C94 C36 C CH3 0 -2.352 3.790 -1.394 +BFV N19 N1 N NH0 0 -4.157 -1.685 0.504 +BFV N2 N2 N N30 0 -7.115 0.308 -0.905 +BFV N21 N3 N N20 0 -3.371 -2.663 -0.023 +BFV N32 N4 N N30 0 -1.787 1.551 0.273 +BFV N73 N5 N N31 0 7.311 0.599 2.220 +BFV O5 O1 O O2 0 -8.425 1.172 -3.051 +BFV O92 O2 O O 0 -2.998 1.347 -1.885 +BFV O96 O3 O O 0 -0.632 1.974 -1.912 +BFV S90 S1 S S3 0 -1.922 2.087 -1.299 +BFV CL52 CL1 CL CL 0 2.231 -5.724 -2.231 +BFV H1 H1 H H 0 -8.820 0.935 0.023 +BFV H2 H2 H H 0 -8.942 -0.542 -0.525 +BFV H3 H3 H H 0 -5.606 -0.720 -1.782 +BFV H4 H4 H H 0 -7.030 -1.202 -2.244 +BFV H5 H5 H H 0 -6.004 -2.870 -1.028 +BFV H6 H6 H H 0 -7.307 -2.398 -0.259 +BFV H7 H7 H H 0 -5.656 -2.754 1.297 +BFV H8 H8 H H 0 -5.962 -1.207 1.273 +BFV H9 H9 H H 0 -6.709 2.301 -0.746 +BFV H10 H10 H H 0 -5.662 1.545 -1.656 +BFV H11 H11 H H 0 -4.716 1.016 0.849 +BFV H12 H12 H H 0 -4.179 0.580 2.257 +BFV H13 H13 H H 0 -2.456 1.906 2.145 +BFV H14 H14 H H 0 -3.297 2.658 1.047 +BFV H15 H15 H H 0 -0.703 0.224 1.373 +BFV H16 H16 H H 0 -0.409 0.118 -0.182 +BFV H17 H17 H H 0 -6.738 2.135 -3.425 +BFV H18 H18 H H 0 -7.744 2.960 -2.517 +BFV H19 H19 H H 0 -2.214 -4.229 -1.806 +BFV H20 H20 H H 0 -0.534 -5.602 -2.594 +BFV H21 H21 H H 0 0.492 -2.119 0.288 +BFV H22 H22 H H 0 -9.956 0.191 -2.273 +BFV H23 H23 H H 0 -9.825 1.678 -1.734 +BFV H24 H24 H H 0 4.671 -1.465 1.732 +BFV H25 H25 H H 0 8.584 -2.368 1.609 +BFV H26 H26 H H 0 8.157 -4.021 0.041 +BFV H27 H27 H H 0 5.994 -4.413 -0.696 +BFV H28 H28 H H 0 6.160 -0.544 3.416 +BFV H29 H29 H H 0 7.692 -0.970 3.430 +BFV H30 H30 H H 0 6.976 1.849 3.766 +BFV H31 H31 H H 0 8.474 1.315 3.704 +BFV H32 H32 H H 0 10.104 2.418 2.227 +BFV H33 H33 H H 0 10.750 4.360 1.127 +BFV H34 H34 H H 0 9.194 6.020 0.678 +BFV H35 H35 H H 0 6.986 5.742 1.328 +BFV H36 H36 H H 0 6.326 3.804 2.429 +BFV H37 H37 H H 0 -1.674 4.319 -0.945 +BFV H38 H38 H H 0 -3.211 3.931 -0.967 +BFV H39 H39 H H 0 -2.406 4.056 -2.325 +BFV H41 H41 H H 0 7.907 0.485 1.596 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BFV C1 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +BFV C13 C(N[6]C[6]2)(CCHH)(H)2 +BFV C15 C(CN[5a]HH)(CN[6]HH)(H)2 +BFV C17 C(N[5a]C[5a,6]N[5a])(CCHH)(H)2 +BFV C22 C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,2|C<3>,2|C<4>,4|H<1>} +BFV C23 C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[6a]N[5a])(C[6]N[6]HH){1|S<4>,2|C<3>,2|C<4>,2|H<1>} +BFV C24 C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a]C)(C[6]C[6]HH){1|C<3>,1|N<3>,4|H<1>} +BFV C3 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +BFV C30 C[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]HH)(H)2{1|C<3>,1|N<2>,1|S<4>,2|C<4>} +BFV C31 C[6](C[6]C[5a,6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|N<3>,2|H<1>} +BFV C33 C[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,1|N<2>,1|N<3>,2|H<1>} +BFV C39 C[6a](C[5a]C[5a,6]N[5a])(C[6a]C[6a]H)2{1|C<2>,1|C<4>,1|H<1>,1|N<3>,2|C<3>} +BFV C4 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +BFV C41 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>} +BFV C42 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<2>,2|C<3>} +BFV C43 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(Cl){1|C<3>,2|H<1>} +BFV C44 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC){1|H<1>,2|C<3>} +BFV C45 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>} +BFV C54 C(C[6a]C[6a]2)(CC[6a]) +BFV C56 C(C[6a]C[6a]2)(CC[6a]) +BFV C58 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|C<4>,1|H<1>} +BFV C6 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +BFV C60 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +BFV C61 C[6a](C[6a]C[6a]H)2(CHHN){1|C<2>,1|C<3>,1|H<1>} +BFV C62 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BFV C63 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|C<4>} +BFV C64 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BFV C71 C(C[6a]C[6a]2)(NCH)(H)2 +BFV C75 C(C[6a]C[6a]2)(NCH)(H)2 +BFV C77 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +BFV C79 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BFV C80 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +BFV C81 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +BFV C82 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +BFV C83 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BFV C94 C(SN[6]OO)(H)3 +BFV N19 N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a])(CCHH){1|C<3>,2|C<4>,2|H<1>} +BFV N2 N[6](C[6]C[6]HH)2(CCHH){1|O<2>,4|H<1>} +BFV N21 N[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C){2|C<3>,2|C<4>} +BFV N32 N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SCOO){2|C<3>,2|H<1>} +BFV N73 N(CC[6a]HH)2(H) +BFV O5 O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +BFV O92 O(SN[6]CO) +BFV O96 O(SN[6]CO) +BFV S90 S(N[6]C[6]2)(CH3)(O)2 +BFV CL52 Cl(C[6a]C[6a]2) +BFV H1 H(C[6]C[6]N[6]H) +BFV H2 H(C[6]C[6]N[6]H) +BFV H3 H(CN[6]CH) +BFV H4 H(CN[6]CH) +BFV H5 H(CCCH) +BFV H6 H(CCCH) +BFV H7 H(CN[5a]CH) +BFV H8 H(CN[5a]CH) +BFV H9 H(C[6]C[6]N[6]H) +BFV H10 H(C[6]C[6]N[6]H) +BFV H11 H(C[6]C[5a,6]C[6]H) +BFV H12 H(C[6]C[5a,6]C[6]H) +BFV H13 H(C[6]C[6]N[6]H) +BFV H14 H(C[6]C[6]N[6]H) +BFV H15 H(C[6]C[5a,6]N[6]H) +BFV H16 H(C[6]C[5a,6]N[6]H) +BFV H17 H(C[6]C[6]O[6]H) +BFV H18 H(C[6]C[6]O[6]H) +BFV H19 H(C[6a]C[6a]2) +BFV H20 H(C[6a]C[6a]2) +BFV H21 H(C[6a]C[6a]2) +BFV H22 H(C[6]C[6]O[6]H) +BFV H23 H(C[6]C[6]O[6]H) +BFV H24 H(C[6a]C[6a]2) +BFV H25 H(C[6a]C[6a]2) +BFV H26 H(C[6a]C[6a]2) +BFV H27 H(C[6a]C[6a]2) +BFV H28 H(CC[6a]HN) +BFV H29 H(CC[6a]HN) +BFV H30 H(CC[6a]HN) +BFV H31 H(CC[6a]HN) +BFV H32 H(C[6a]C[6a]2) +BFV H33 H(C[6a]C[6a]2) +BFV H34 H(C[6a]C[6a]2) +BFV H35 H(C[6a]C[6a]2) +BFV H36 H(C[6a]C[6a]2) +BFV H37 H(CHHS) +BFV H38 H(CHHS) +BFV H39 H(CHHS) +BFV H41 H(NCC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BFV C3 C4 SINGLE n 1.506 0.0100 1.506 0.0100 -BFV C3 N2 SINGLE n 1.464 0.0116 1.464 0.0116 -BFV O92 S90 DOUBLE n 1.428 0.0100 1.428 0.0100 -BFV C30 C31 SINGLE n 1.516 0.0115 1.516 0.0115 -BFV C24 C30 SINGLE n 1.487 0.0100 1.487 0.0100 -BFV C13 N2 SINGLE n 1.470 0.0112 1.470 0.0112 -BFV C13 C15 SINGLE n 1.520 0.0116 1.520 0.0116 -BFV C31 N32 SINGLE n 1.466 0.0113 1.466 0.0113 -BFV C4 O5 SINGLE n 1.420 0.0100 1.420 0.0100 -BFV C1 N2 SINGLE n 1.464 0.0116 1.464 0.0116 -BFV C15 C17 SINGLE n 1.517 0.0147 1.517 0.0147 -BFV C17 N19 SINGLE n 1.460 0.0100 1.460 0.0100 -BFV C6 O5 SINGLE n 1.420 0.0100 1.420 0.0100 -BFV C24 N19 SINGLE y 1.357 0.0100 1.357 0.0100 -BFV C23 C24 DOUBLE y 1.361 0.0105 1.361 0.0105 -BFV N32 S90 SINGLE n 1.635 0.0101 1.635 0.0101 -BFV C94 S90 SINGLE n 1.751 0.0100 1.751 0.0100 -BFV O96 S90 DOUBLE n 1.428 0.0100 1.428 0.0100 -BFV C33 N32 SINGLE n 1.468 0.0116 1.468 0.0116 -BFV N19 N21 SINGLE y 1.355 0.0102 1.355 0.0102 -BFV C1 C6 SINGLE n 1.506 0.0100 1.506 0.0100 -BFV C23 C33 SINGLE n 1.491 0.0152 1.491 0.0152 -BFV C22 C23 SINGLE y 1.411 0.0100 1.411 0.0100 -BFV C22 N21 DOUBLE y 1.339 0.0100 1.339 0.0100 -BFV C22 C39 SINGLE n 1.476 0.0100 1.476 0.0100 -BFV C39 C41 DOUBLE y 1.390 0.0100 1.390 0.0100 -BFV C39 C45 SINGLE y 1.391 0.0100 1.391 0.0100 -BFV C41 C42 SINGLE y 1.382 0.0100 1.382 0.0100 -BFV C81 C82 DOUBLE y 1.374 0.0127 1.374 0.0127 -BFV C82 C83 SINGLE y 1.386 0.0100 1.386 0.0100 -BFV C44 C45 DOUBLE y 1.394 0.0100 1.394 0.0100 -BFV C80 C81 SINGLE y 1.376 0.0124 1.376 0.0124 -BFV C77 C83 DOUBLE y 1.386 0.0100 1.386 0.0100 -BFV C79 C80 DOUBLE y 1.386 0.0100 1.386 0.0100 -BFV C77 C79 SINGLE y 1.386 0.0100 1.386 0.0100 -BFV C75 C77 SINGLE n 1.509 0.0100 1.509 0.0100 -BFV C42 C43 DOUBLE y 1.380 0.0128 1.380 0.0128 -BFV C43 C44 SINGLE y 1.397 0.0142 1.397 0.0142 -BFV C44 C54 SINGLE n 1.437 0.0100 1.437 0.0100 -BFV C75 N73 SINGLE n 1.463 0.0100 1.463 0.0100 -BFV C71 N73 SINGLE n 1.463 0.0100 1.463 0.0100 -BFV C43 CL52 SINGLE n 1.739 0.0102 1.739 0.0102 -BFV C54 C56 TRIPLE n 1.196 0.0181 1.196 0.0181 -BFV C56 C58 SINGLE n 1.437 0.0100 1.437 0.0100 -BFV C58 C60 DOUBLE y 1.396 0.0119 1.396 0.0119 -BFV C60 C61 SINGLE y 1.385 0.0100 1.385 0.0100 -BFV C61 C71 SINGLE n 1.509 0.0100 1.509 0.0100 -BFV C58 C64 SINGLE y 1.395 0.0100 1.395 0.0100 -BFV C61 C62 DOUBLE y 1.386 0.0100 1.386 0.0100 -BFV C63 C64 DOUBLE y 1.377 0.0109 1.377 0.0109 -BFV C62 C63 SINGLE y 1.383 0.0105 1.383 0.0105 -BFV C1 H1 SINGLE n 1.089 0.0100 0.983 0.0103 -BFV C1 H2 SINGLE n 1.089 0.0100 0.983 0.0103 -BFV C13 H3 SINGLE n 1.089 0.0100 0.977 0.0152 -BFV C13 H4 SINGLE n 1.089 0.0100 0.977 0.0152 -BFV C15 H5 SINGLE n 1.089 0.0100 0.981 0.0160 -BFV C15 H6 SINGLE n 1.089 0.0100 0.981 0.0160 -BFV C17 H7 SINGLE n 1.089 0.0100 0.978 0.0180 -BFV C17 H8 SINGLE n 1.089 0.0100 0.978 0.0180 -BFV C3 H9 SINGLE n 1.089 0.0100 0.983 0.0103 -BFV C3 H10 SINGLE n 1.089 0.0100 0.983 0.0103 -BFV C30 H11 SINGLE n 1.089 0.0100 0.971 0.0200 -BFV C30 H12 SINGLE n 1.089 0.0100 0.971 0.0200 -BFV C31 H13 SINGLE n 1.089 0.0100 0.970 0.0100 -BFV C31 H14 SINGLE n 1.089 0.0100 0.970 0.0100 -BFV C33 H15 SINGLE n 1.089 0.0100 0.980 0.0174 -BFV C33 H16 SINGLE n 1.089 0.0100 0.980 0.0174 -BFV C4 H17 SINGLE n 1.089 0.0100 0.978 0.0127 -BFV C4 H18 SINGLE n 1.089 0.0100 0.978 0.0127 -BFV C41 H19 SINGLE n 1.082 0.0130 0.937 0.0116 -BFV C42 H20 SINGLE n 1.082 0.0130 0.939 0.0155 -BFV C45 H21 SINGLE n 1.082 0.0130 0.932 0.0100 -BFV C6 H22 SINGLE n 1.089 0.0100 0.978 0.0127 -BFV C6 H23 SINGLE n 1.089 0.0100 0.978 0.0127 -BFV C60 H24 SINGLE n 1.082 0.0130 0.944 0.0123 -BFV C62 H25 SINGLE n 1.082 0.0130 0.944 0.0174 -BFV C63 H26 SINGLE n 1.082 0.0130 0.938 0.0101 -BFV C64 H27 SINGLE n 1.082 0.0130 0.941 0.0168 -BFV C71 H28 SINGLE n 1.089 0.0100 0.981 0.0172 -BFV C71 H29 SINGLE n 1.089 0.0100 0.981 0.0172 -BFV C75 H30 SINGLE n 1.089 0.0100 0.981 0.0172 -BFV C75 H31 SINGLE n 1.089 0.0100 0.981 0.0172 -BFV C79 H32 SINGLE n 1.082 0.0130 0.944 0.0174 -BFV C80 H33 SINGLE n 1.082 0.0130 0.944 0.0175 -BFV C81 H34 SINGLE n 1.082 0.0130 0.944 0.0161 -BFV C82 H35 SINGLE n 1.082 0.0130 0.944 0.0175 -BFV C83 H36 SINGLE n 1.082 0.0130 0.944 0.0174 -BFV C94 H37 SINGLE n 1.089 0.0100 0.967 0.0126 -BFV C94 H38 SINGLE n 1.089 0.0100 0.967 0.0126 -BFV C94 H39 SINGLE n 1.089 0.0100 0.967 0.0126 -BFV N73 H41 SINGLE n 1.036 0.0160 0.903 0.0200 +BFV C3 C4 SINGLE n 1.506 0.0113 1.506 0.0113 +BFV C3 N2 SINGLE n 1.465 0.0136 1.465 0.0136 +BFV O92 S90 DOUBLE n 1.433 0.0100 1.433 0.0100 +BFV C30 C31 SINGLE n 1.519 0.0100 1.519 0.0100 +BFV C24 C30 SINGLE n 1.485 0.0139 1.485 0.0139 +BFV C13 N2 SINGLE n 1.467 0.0100 1.467 0.0100 +BFV C13 C15 SINGLE n 1.523 0.0144 1.523 0.0144 +BFV C31 N32 SINGLE n 1.462 0.0136 1.462 0.0136 +BFV C4 O5 SINGLE n 1.420 0.0130 1.420 0.0130 +BFV C1 N2 SINGLE n 1.465 0.0136 1.465 0.0136 +BFV C15 C17 SINGLE n 1.522 0.0100 1.522 0.0100 +BFV C17 N19 SINGLE n 1.458 0.0117 1.458 0.0117 +BFV C6 O5 SINGLE n 1.420 0.0130 1.420 0.0130 +BFV C24 N19 SINGLE y 1.352 0.0100 1.352 0.0100 +BFV C23 C24 DOUBLE y 1.367 0.0188 1.367 0.0188 +BFV N32 S90 SINGLE n 1.632 0.0200 1.632 0.0200 +BFV C94 S90 SINGLE n 1.757 0.0100 1.757 0.0100 +BFV O96 S90 DOUBLE n 1.433 0.0100 1.433 0.0100 +BFV C33 N32 SINGLE n 1.470 0.0106 1.470 0.0106 +BFV N19 N21 SINGLE y 1.358 0.0146 1.358 0.0146 +BFV C1 C6 SINGLE n 1.506 0.0113 1.506 0.0113 +BFV C23 C33 SINGLE n 1.499 0.0100 1.499 0.0100 +BFV C22 C23 SINGLE y 1.402 0.0152 1.402 0.0152 +BFV C22 N21 DOUBLE y 1.340 0.0100 1.340 0.0100 +BFV C22 C39 SINGLE n 1.477 0.0100 1.477 0.0100 +BFV C39 C41 DOUBLE y 1.389 0.0100 1.389 0.0100 +BFV C39 C45 SINGLE y 1.392 0.0104 1.392 0.0104 +BFV C41 C42 SINGLE y 1.382 0.0100 1.382 0.0100 +BFV C81 C82 DOUBLE y 1.375 0.0155 1.375 0.0155 +BFV C82 C83 SINGLE y 1.386 0.0131 1.386 0.0131 +BFV C44 C45 DOUBLE y 1.386 0.0100 1.386 0.0100 +BFV C80 C81 SINGLE y 1.376 0.0151 1.376 0.0151 +BFV C77 C83 DOUBLE y 1.388 0.0100 1.388 0.0100 +BFV C79 C80 DOUBLE y 1.386 0.0131 1.386 0.0131 +BFV C77 C79 SINGLE y 1.388 0.0100 1.388 0.0100 +BFV C75 C77 SINGLE n 1.511 0.0100 1.511 0.0100 +BFV C42 C43 DOUBLE y 1.383 0.0100 1.383 0.0100 +BFV C43 C44 SINGLE y 1.388 0.0172 1.388 0.0172 +BFV C44 C54 SINGLE n 1.435 0.0106 1.435 0.0106 +BFV C75 N73 SINGLE n 1.458 0.0100 1.458 0.0100 +BFV C71 N73 SINGLE n 1.458 0.0100 1.458 0.0100 +BFV C43 CL52 SINGLE n 1.738 0.0105 1.738 0.0105 +BFV C54 C56 TRIPLE n 1.196 0.0158 1.196 0.0158 +BFV C56 C58 SINGLE n 1.431 0.0100 1.431 0.0100 +BFV C58 C60 DOUBLE y 1.395 0.0100 1.395 0.0100 +BFV C60 C61 SINGLE y 1.379 0.0109 1.379 0.0109 +BFV C61 C71 SINGLE n 1.511 0.0100 1.511 0.0100 +BFV C58 C64 SINGLE y 1.392 0.0100 1.392 0.0100 +BFV C61 C62 DOUBLE y 1.382 0.0157 1.382 0.0157 +BFV C63 C64 DOUBLE y 1.380 0.0112 1.380 0.0112 +BFV C62 C63 SINGLE y 1.383 0.0130 1.383 0.0130 +BFV C1 H1 SINGLE n 1.092 0.0100 0.982 0.0103 +BFV C1 H2 SINGLE n 1.092 0.0100 0.982 0.0103 +BFV C13 H3 SINGLE n 1.092 0.0100 0.978 0.0107 +BFV C13 H4 SINGLE n 1.092 0.0100 0.978 0.0107 +BFV C15 H5 SINGLE n 1.092 0.0100 0.983 0.0100 +BFV C15 H6 SINGLE n 1.092 0.0100 0.983 0.0100 +BFV C17 H7 SINGLE n 1.092 0.0100 0.979 0.0105 +BFV C17 H8 SINGLE n 1.092 0.0100 0.979 0.0105 +BFV C3 H9 SINGLE n 1.092 0.0100 0.982 0.0103 +BFV C3 H10 SINGLE n 1.092 0.0100 0.982 0.0103 +BFV C30 H11 SINGLE n 1.092 0.0100 0.972 0.0200 +BFV C30 H12 SINGLE n 1.092 0.0100 0.972 0.0200 +BFV C31 H13 SINGLE n 1.092 0.0100 0.980 0.0115 +BFV C31 H14 SINGLE n 1.092 0.0100 0.980 0.0115 +BFV C33 H15 SINGLE n 1.092 0.0100 0.980 0.0108 +BFV C33 H16 SINGLE n 1.092 0.0100 0.980 0.0108 +BFV C4 H17 SINGLE n 1.092 0.0100 0.981 0.0188 +BFV C4 H18 SINGLE n 1.092 0.0100 0.981 0.0188 +BFV C41 H19 SINGLE n 1.085 0.0150 0.937 0.0116 +BFV C42 H20 SINGLE n 1.085 0.0150 0.939 0.0161 +BFV C45 H21 SINGLE n 1.085 0.0150 0.937 0.0100 +BFV C6 H22 SINGLE n 1.092 0.0100 0.981 0.0188 +BFV C6 H23 SINGLE n 1.092 0.0100 0.981 0.0188 +BFV C60 H24 SINGLE n 1.085 0.0150 0.945 0.0132 +BFV C62 H25 SINGLE n 1.085 0.0150 0.944 0.0143 +BFV C63 H26 SINGLE n 1.085 0.0150 0.938 0.0100 +BFV C64 H27 SINGLE n 1.085 0.0150 0.943 0.0163 +BFV C71 H28 SINGLE n 1.092 0.0100 0.983 0.0132 +BFV C71 H29 SINGLE n 1.092 0.0100 0.983 0.0132 +BFV C75 H30 SINGLE n 1.092 0.0100 0.983 0.0132 +BFV C75 H31 SINGLE n 1.092 0.0100 0.983 0.0132 +BFV C79 H32 SINGLE n 1.085 0.0150 0.944 0.0143 +BFV C80 H33 SINGLE n 1.085 0.0150 0.944 0.0180 +BFV C81 H34 SINGLE n 1.085 0.0150 0.944 0.0170 +BFV C82 H35 SINGLE n 1.085 0.0150 0.944 0.0180 +BFV C83 H36 SINGLE n 1.085 0.0150 0.944 0.0143 +BFV C94 H37 SINGLE n 1.092 0.0100 0.970 0.0200 +BFV C94 H38 SINGLE n 1.092 0.0100 0.970 0.0200 +BFV C94 H39 SINGLE n 1.092 0.0100 0.970 0.0200 +BFV N73 H41 SINGLE n 1.018 0.0520 0.868 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -215,169 +307,170 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BFV N2 C1 C6 110.272 1.50 -BFV N2 C1 H1 109.589 1.50 -BFV N2 C1 H2 109.589 1.50 -BFV C6 C1 H1 109.668 1.50 -BFV C6 C1 H2 109.668 1.50 -BFV H1 C1 H2 108.316 1.50 -BFV N2 C13 C15 113.885 1.66 -BFV N2 C13 H3 108.728 1.50 -BFV N2 C13 H4 108.728 1.50 -BFV C15 C13 H3 109.078 1.50 -BFV C15 C13 H4 109.078 1.50 -BFV H3 C13 H4 107.831 1.50 -BFV C13 C15 C17 113.440 2.25 -BFV C13 C15 H5 109.057 1.50 -BFV C13 C15 H6 109.057 1.50 -BFV C17 C15 H5 108.995 1.50 -BFV C17 C15 H6 108.995 1.50 -BFV H5 C15 H6 107.715 1.50 -BFV C15 C17 N19 112.560 1.50 -BFV C15 C17 H7 109.073 1.50 -BFV C15 C17 H8 109.073 1.50 -BFV N19 C17 H7 109.127 1.50 -BFV N19 C17 H8 109.127 1.50 -BFV H7 C17 H8 107.991 1.50 -BFV C23 C22 N21 110.102 1.50 -BFV C23 C22 C39 129.811 1.50 -BFV N21 C22 C39 120.087 1.50 -BFV C24 C23 C33 122.478 1.52 -BFV C24 C23 C22 107.271 1.55 -BFV C33 C23 C22 130.251 2.34 -BFV C30 C24 N19 126.655 1.77 -BFV C30 C24 C23 125.427 1.68 -BFV N19 C24 C23 107.918 1.96 -BFV C4 C3 N2 110.272 1.50 -BFV C4 C3 H9 109.668 1.50 -BFV C4 C3 H10 109.668 1.50 -BFV N2 C3 H9 109.589 1.50 -BFV N2 C3 H10 109.589 1.50 -BFV H9 C3 H10 108.316 1.50 -BFV C31 C30 C24 107.976 1.50 -BFV C31 C30 H11 109.463 1.50 -BFV C31 C30 H12 109.463 1.50 -BFV C24 C30 H11 110.082 1.50 -BFV C24 C30 H12 110.082 1.50 -BFV H11 C30 H12 108.255 1.50 -BFV C30 C31 N32 110.691 1.50 -BFV C30 C31 H13 109.417 1.50 -BFV C30 C31 H14 109.417 1.50 -BFV N32 C31 H13 109.668 1.50 -BFV N32 C31 H14 109.668 1.50 -BFV H13 C31 H14 108.200 1.50 -BFV N32 C33 C23 108.451 1.50 -BFV N32 C33 H15 109.928 1.50 -BFV N32 C33 H16 109.928 1.50 -BFV C23 C33 H15 110.691 1.50 -BFV C23 C33 H16 110.691 1.50 -BFV H15 C33 H16 108.071 1.50 -BFV C22 C39 C41 120.452 1.50 -BFV C22 C39 C45 120.505 1.50 -BFV C41 C39 C45 119.043 1.50 -BFV C3 C4 O5 111.652 1.50 -BFV C3 C4 H17 109.301 1.50 -BFV C3 C4 H18 109.301 1.50 -BFV O5 C4 H17 109.195 1.50 -BFV O5 C4 H18 109.195 1.50 -BFV H17 C4 H18 108.175 1.50 -BFV C39 C41 C42 120.698 1.50 -BFV C39 C41 H19 119.729 1.50 -BFV C42 C41 H19 119.573 1.50 -BFV C41 C42 C43 119.607 1.50 -BFV C41 C42 H20 120.280 1.50 -BFV C43 C42 H20 120.114 1.50 -BFV C42 C43 C44 120.219 1.50 -BFV C42 C43 CL52 119.268 1.50 -BFV C44 C43 CL52 120.513 1.50 -BFV C45 C44 C43 120.148 1.50 -BFV C45 C44 C54 119.926 1.50 -BFV C43 C44 C54 119.925 1.50 -BFV C39 C45 C44 120.285 1.50 -BFV C39 C45 H21 119.774 1.50 -BFV C44 C45 H21 119.941 1.50 -BFV C44 C54 C56 180.000 3.00 -BFV C54 C56 C58 177.489 1.61 -BFV C56 C58 C60 120.314 1.50 -BFV C56 C58 C64 120.673 1.50 -BFV C60 C58 C64 119.013 1.50 -BFV O5 C6 C1 111.652 1.50 -BFV O5 C6 H22 109.195 1.50 -BFV O5 C6 H23 109.195 1.50 -BFV C1 C6 H22 109.301 1.50 -BFV C1 C6 H23 109.301 1.50 -BFV H22 C6 H23 108.175 1.50 -BFV C58 C60 C61 121.291 1.50 -BFV C58 C60 H24 119.567 1.50 -BFV C61 C60 H24 119.149 1.50 -BFV C60 C61 C71 120.554 1.50 -BFV C60 C61 C62 118.753 1.50 -BFV C71 C61 C62 120.693 1.50 -BFV C61 C62 C63 120.468 1.50 -BFV C61 C62 H25 119.730 1.50 -BFV C63 C62 H25 119.803 1.50 -BFV C64 C63 C62 120.192 1.50 -BFV C64 C63 H26 119.907 1.50 -BFV C62 C63 H26 119.907 1.50 -BFV C58 C64 C63 120.271 1.50 -BFV C58 C64 H27 119.893 1.50 -BFV C63 C64 H27 119.836 1.50 -BFV N73 C71 C61 112.898 1.76 -BFV N73 C71 H28 109.207 1.50 -BFV N73 C71 H29 109.207 1.50 -BFV C61 C71 H28 109.073 1.50 -BFV C61 C71 H29 109.073 1.50 -BFV H28 C71 H29 107.860 1.50 -BFV C77 C75 N73 112.898 1.76 -BFV C77 C75 H30 109.073 1.50 -BFV C77 C75 H31 109.073 1.50 -BFV N73 C75 H30 109.207 1.50 -BFV N73 C75 H31 109.207 1.50 -BFV H30 C75 H31 107.860 1.50 -BFV C83 C77 C79 118.580 1.50 -BFV C83 C77 C75 120.710 1.50 -BFV C79 C77 C75 120.710 1.50 -BFV C80 C79 C77 120.442 1.50 -BFV C80 C79 H32 119.815 1.50 -BFV C77 C79 H32 119.742 1.50 -BFV C81 C80 C79 120.273 1.50 -BFV C81 C80 H33 119.909 1.50 -BFV C79 C80 H33 119.818 1.50 -BFV C82 C81 C80 119.997 1.50 -BFV C82 C81 H34 119.998 1.50 -BFV C80 C81 H34 119.998 1.50 -BFV C81 C82 C83 120.273 1.50 -BFV C81 C82 H35 119.909 1.50 -BFV C83 C82 H35 119.818 1.50 -BFV C82 C83 C77 120.442 1.50 -BFV C82 C83 H36 119.815 1.50 -BFV C77 C83 H36 119.742 1.50 -BFV S90 C94 H37 109.337 1.50 -BFV S90 C94 H38 109.337 1.50 -BFV S90 C94 H39 109.337 1.50 -BFV H37 C94 H38 109.719 1.50 -BFV H37 C94 H39 109.719 1.50 -BFV H38 C94 H39 109.719 1.50 -BFV C17 N19 C24 129.285 1.82 -BFV C17 N19 N21 122.294 1.60 -BFV C24 N19 N21 108.420 1.50 -BFV C3 N2 C13 111.528 2.60 -BFV C3 N2 C1 108.582 1.50 -BFV C13 N2 C1 111.528 2.60 -BFV N19 N21 C22 106.288 1.50 -BFV C31 N32 S90 117.111 2.28 -BFV C31 N32 C33 111.118 1.85 -BFV S90 N32 C33 117.823 2.12 -BFV C75 N73 C71 112.488 1.50 -BFV C75 N73 H41 110.589 3.00 -BFV C71 N73 H41 110.589 3.00 -BFV C4 O5 C6 109.829 1.50 -BFV O92 S90 N32 106.878 1.50 -BFV O92 S90 C94 108.236 1.50 -BFV O92 S90 O96 118.311 1.50 -BFV N32 S90 C94 107.070 1.78 -BFV N32 S90 O96 106.878 1.50 -BFV C94 S90 O96 108.236 1.50 +BFV N2 C1 C6 110.238 1.50 +BFV N2 C1 H1 109.603 1.50 +BFV N2 C1 H2 109.603 1.50 +BFV C6 C1 H1 109.683 1.50 +BFV C6 C1 H2 109.683 1.50 +BFV H1 C1 H2 108.330 1.71 +BFV N2 C13 C15 113.460 2.50 +BFV N2 C13 H3 108.786 1.50 +BFV N2 C13 H4 108.786 1.50 +BFV C15 C13 H3 108.960 1.50 +BFV C15 C13 H4 108.960 1.50 +BFV H3 C13 H4 107.914 1.50 +BFV C13 C15 C17 113.912 3.00 +BFV C13 C15 H5 111.019 3.00 +BFV C13 C15 H6 111.019 3.00 +BFV C17 C15 H5 108.998 1.50 +BFV C17 C15 H6 108.998 1.50 +BFV H5 C15 H6 108.301 1.50 +BFV C15 C17 N19 112.423 1.57 +BFV C15 C17 H7 109.107 1.50 +BFV C15 C17 H8 109.107 1.50 +BFV N19 C17 H7 109.148 1.50 +BFV N19 C17 H8 109.148 1.50 +BFV H7 C17 H8 107.982 1.50 +BFV C23 C22 N21 109.666 1.50 +BFV C23 C22 C39 130.508 1.50 +BFV N21 C22 C39 119.825 1.50 +BFV C24 C23 C33 120.825 1.50 +BFV C24 C23 C22 107.566 3.00 +BFV C33 C23 C22 131.609 3.00 +BFV C30 C24 N19 127.291 1.50 +BFV C30 C24 C23 125.998 1.50 +BFV N19 C24 C23 106.711 1.50 +BFV C4 C3 N2 110.238 1.50 +BFV C4 C3 H9 109.683 1.50 +BFV C4 C3 H10 109.683 1.50 +BFV N2 C3 H9 109.603 1.50 +BFV N2 C3 H10 109.603 1.50 +BFV H9 C3 H10 108.330 1.71 +BFV C31 C30 C24 107.632 1.50 +BFV C31 C30 H11 110.075 1.50 +BFV C31 C30 H12 110.075 1.50 +BFV C24 C30 H11 109.770 1.50 +BFV C24 C30 H12 109.770 1.50 +BFV H11 C30 H12 108.416 1.50 +BFV C30 C31 N32 110.984 3.00 +BFV C30 C31 H13 109.252 1.50 +BFV C30 C31 H14 109.252 1.50 +BFV N32 C31 H13 109.688 1.50 +BFV N32 C31 H14 109.688 1.50 +BFV H13 C31 H14 108.071 1.50 +BFV N32 C33 C23 108.303 1.50 +BFV N32 C33 H15 110.131 1.50 +BFV N32 C33 H16 110.131 1.50 +BFV C23 C33 H15 109.958 1.50 +BFV C23 C33 H16 109.958 1.50 +BFV H15 C33 H16 108.414 1.50 +BFV C22 C39 C41 120.495 1.50 +BFV C22 C39 C45 120.521 1.50 +BFV C41 C39 C45 118.984 1.50 +BFV C3 C4 O5 111.608 1.50 +BFV C3 C4 H17 109.319 1.50 +BFV C3 C4 H18 109.319 1.50 +BFV O5 C4 H17 109.192 1.50 +BFV O5 C4 H18 109.192 1.50 +BFV H17 C4 H18 108.237 1.54 +BFV C39 C41 C42 120.730 1.50 +BFV C39 C41 H19 119.711 1.50 +BFV C42 C41 H19 119.559 1.50 +BFV C41 C42 C43 119.603 1.50 +BFV C41 C42 H20 120.283 1.50 +BFV C43 C42 H20 120.113 1.50 +BFV C42 C43 C44 120.194 1.61 +BFV C42 C43 CL52 119.230 1.50 +BFV C44 C43 CL52 120.576 1.50 +BFV C45 C44 C43 119.462 1.50 +BFV C45 C44 C54 119.860 1.67 +BFV C43 C44 C54 120.677 1.50 +BFV C39 C45 C44 121.027 1.50 +BFV C39 C45 H21 119.390 1.50 +BFV C44 C45 H21 119.583 1.50 +BFV C44 C54 C56 180.000 3.00 +BFV C54 C56 C58 180.000 3.00 +BFV C56 C58 C60 120.053 1.50 +BFV C56 C58 C64 120.621 1.50 +BFV C60 C58 C64 119.325 1.50 +BFV O5 C6 C1 111.608 1.50 +BFV O5 C6 H22 109.192 1.50 +BFV O5 C6 H23 109.192 1.50 +BFV C1 C6 H22 109.319 1.50 +BFV C1 C6 H23 109.319 1.50 +BFV H22 C6 H23 108.237 1.54 +BFV C58 C60 C61 121.069 1.50 +BFV C58 C60 H24 119.653 1.50 +BFV C61 C60 H24 119.278 1.50 +BFV C60 C61 C71 120.786 1.50 +BFV C60 C61 C62 118.814 1.50 +BFV C71 C61 C62 120.401 1.67 +BFV C61 C62 C63 120.471 1.50 +BFV C61 C62 H25 119.727 1.50 +BFV C63 C62 H25 119.802 1.50 +BFV C64 C63 C62 120.214 1.50 +BFV C64 C63 H26 119.890 1.50 +BFV C62 C63 H26 119.890 1.50 +BFV C58 C64 C63 120.113 1.50 +BFV C58 C64 H27 119.964 1.50 +BFV C63 C64 H27 119.923 1.50 +BFV N73 C71 C61 113.049 3.00 +BFV N73 C71 H28 109.040 1.50 +BFV N73 C71 H29 109.040 1.50 +BFV C61 C71 H28 109.042 1.50 +BFV C61 C71 H29 109.042 1.50 +BFV H28 C71 H29 107.905 1.50 +BFV C77 C75 N73 113.049 3.00 +BFV C77 C75 H30 109.042 1.50 +BFV C77 C75 H31 109.042 1.50 +BFV N73 C75 H30 109.040 1.50 +BFV N73 C75 H31 109.040 1.50 +BFV H30 C75 H31 107.905 1.50 +BFV C83 C77 C79 118.568 1.50 +BFV C83 C77 C75 120.716 1.67 +BFV C79 C77 C75 120.716 1.67 +BFV C80 C79 C77 120.461 1.50 +BFV C80 C79 H32 119.807 1.50 +BFV C77 C79 H32 119.732 1.50 +BFV C81 C80 C79 120.272 1.50 +BFV C81 C80 H33 119.919 1.50 +BFV C79 C80 H33 119.809 1.50 +BFV C82 C81 C80 119.965 1.50 +BFV C82 C81 H34 120.018 1.50 +BFV C80 C81 H34 120.018 1.50 +BFV C81 C82 C83 120.272 1.50 +BFV C81 C82 H35 119.919 1.50 +BFV C83 C82 H35 119.809 1.50 +BFV C82 C83 C77 120.461 1.50 +BFV C82 C83 H36 119.807 1.50 +BFV C77 C83 H36 119.732 1.50 +BFV S90 C94 H37 109.393 1.50 +BFV S90 C94 H38 109.393 1.50 +BFV S90 C94 H39 109.393 1.50 +BFV H37 C94 H38 109.613 1.50 +BFV H37 C94 H39 109.613 1.50 +BFV H38 C94 H39 109.613 1.50 +BFV C17 N19 C24 128.054 2.96 +BFV C17 N19 N21 121.166 1.50 +BFV C24 N19 N21 110.779 1.50 +BFV C3 N2 C13 111.320 3.00 +BFV C3 N2 C1 108.709 1.50 +BFV C13 N2 C1 111.320 3.00 +BFV N19 N21 C22 105.277 1.50 +BFV C31 N32 S90 116.527 3.00 +BFV C31 N32 C33 114.365 1.50 +BFV S90 N32 C33 117.287 3.00 +BFV C75 N73 C71 111.984 1.50 +BFV C75 N73 H41 111.494 3.00 +BFV C71 N73 H41 111.494 3.00 +BFV C4 O5 C6 109.840 1.50 +BFV O92 S90 N32 107.358 2.11 +BFV O92 S90 C94 108.401 1.50 +BFV O92 S90 O96 118.411 1.50 +BFV N32 S90 C94 106.834 3.00 +BFV N32 S90 O96 107.358 2.11 +BFV C94 S90 O96 108.401 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -388,54 +481,52 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BFV sp3_sp3_88 N2 C1 C6 O5 180.000 10.0 3 -BFV sp3_sp3_2 C6 C1 N2 C13 180.000 10.0 3 -BFV sp3_sp3_44 C23 C33 N32 S90 180.000 10.0 3 -BFV const_17 C22 C39 C41 C42 180.000 10.0 2 -BFV const_79 C22 C39 C45 C44 180.000 10.0 2 -BFV sp3_sp3_22 C3 C4 O5 C6 -60.000 10.0 3 -BFV const_19 C39 C41 C42 C43 0.000 10.0 2 -BFV const_24 C41 C42 C43 CL52 180.000 10.0 2 -BFV const_30 CL52 C43 C44 C54 0.000 10.0 2 -BFV const_33 C54 C44 C45 C39 180.000 10.0 2 -BFV other_tor_1 C56 C54 C44 C45 90.000 10.0 1 -BFV other_tor_3 C44 C54 C56 C58 180.000 10.0 1 -BFV other_tor_4 C54 C56 C58 C60 90.000 10.0 1 -BFV sp3_sp3_55 N2 C13 C15 C17 180.000 10.0 3 -BFV sp3_sp3_50 C15 C13 N2 C3 -60.000 10.0 3 -BFV const_37 C56 C58 C60 C61 180.000 10.0 2 -BFV const_87 C56 C58 C64 C63 180.000 10.0 2 -BFV sp3_sp3_25 C1 C6 O5 C4 60.000 10.0 3 -BFV const_40 C58 C60 C61 C71 180.000 10.0 2 -BFV const_45 C71 C61 C62 C63 180.000 10.0 2 -BFV sp2_sp3_26 C60 C61 C71 N73 -90.000 10.0 6 -BFV const_47 C61 C62 C63 C64 0.000 10.0 2 -BFV const_51 C62 C63 C64 C58 0.000 10.0 2 -BFV sp3_sp3_104 C61 C71 N73 C75 -60.000 10.0 3 -BFV sp2_sp3_20 C83 C77 C75 N73 -90.000 10.0 6 -BFV sp3_sp3_97 C77 C75 N73 C71 180.000 10.0 3 -BFV const_83 C75 C77 C79 C80 180.000 10.0 2 -BFV const_57 C75 C77 C83 C82 180.000 10.0 2 -BFV sp3_sp3_64 C13 C15 C17 N19 180.000 10.0 3 -BFV const_71 C77 C79 C80 C81 0.000 10.0 2 -BFV const_67 C79 C80 C81 C82 0.000 10.0 2 -BFV const_63 C80 C81 C82 C83 0.000 10.0 2 -BFV const_59 C81 C82 C83 C77 0.000 10.0 2 -BFV sp3_sp3_79 H37 C94 S90 O92 180.000 10.0 3 -BFV const_14 C17 N19 N21 C22 180.000 10.0 2 -BFV sp3_sp3_74 C31 N32 S90 O92 -60.000 10.0 3 -BFV sp2_sp3_8 C24 N19 C17 C15 -90.000 10.0 6 -BFV sp2_sp2_1 C23 C22 C39 C41 180.000 5.0 2 -BFV const_75 C23 C22 N21 N19 0.000 10.0 2 -BFV const_sp2_sp2_1 N21 C22 C23 C24 0.000 5.0 2 -BFV sp2_sp3_13 C24 C23 C33 N32 0.000 10.0 6 -BFV const_sp2_sp2_5 C33 C23 C24 C30 0.000 5.0 2 -BFV const_12 C30 C24 N19 C17 0.000 10.0 2 -BFV sp2_sp3_4 N19 C24 C30 C31 180.000 10.0 6 -BFV sp3_sp3_13 N2 C3 C4 O5 60.000 10.0 3 -BFV sp3_sp3_8 C4 C3 N2 C13 60.000 10.0 3 -BFV sp3_sp3_28 C24 C30 C31 N32 60.000 10.0 3 -BFV sp3_sp3_38 C30 C31 N32 S90 60.000 10.0 3 +BFV sp3_sp3_1 N2 C1 C6 O5 180.000 10.0 3 +BFV sp3_sp3_2 C6 C1 N2 C13 180.000 10.0 3 +BFV sp3_sp3_3 C23 C33 N32 S90 180.000 10.0 3 +BFV const_0 C22 C39 C41 C42 180.000 0.0 1 +BFV const_1 C22 C39 C45 C44 180.000 0.0 1 +BFV sp3_sp3_4 C3 C4 O5 C6 -60.000 10.0 3 +BFV const_2 C39 C41 C42 C43 0.000 0.0 1 +BFV const_3 C41 C42 C43 CL52 180.000 0.0 1 +BFV const_4 CL52 C43 C44 C54 0.000 0.0 1 +BFV const_5 C54 C44 C45 C39 180.000 0.0 1 +BFV sp3_sp3_5 N2 C13 C15 C17 180.000 10.0 3 +BFV sp3_sp3_6 C15 C13 N2 C3 -60.000 10.0 3 +BFV const_6 C56 C58 C60 C61 180.000 0.0 1 +BFV const_7 C56 C58 C64 C63 180.000 0.0 1 +BFV sp3_sp3_7 C1 C6 O5 C4 60.000 10.0 3 +BFV const_8 C58 C60 C61 C71 180.000 0.0 1 +BFV const_9 C71 C61 C62 C63 180.000 0.0 1 +BFV sp2_sp3_1 C60 C61 C71 N73 -90.000 20.0 6 +BFV const_10 C61 C62 C63 C64 0.000 0.0 1 +BFV const_11 C62 C63 C64 C58 0.000 0.0 1 +BFV sp3_sp3_8 C61 C71 N73 C75 -60.000 10.0 3 +BFV sp2_sp3_2 C83 C77 C75 N73 -90.000 20.0 6 +BFV sp3_sp3_9 C77 C75 N73 C71 180.000 10.0 3 +BFV const_12 C75 C77 C79 C80 180.000 0.0 1 +BFV const_13 C75 C77 C83 C82 180.000 0.0 1 +BFV sp3_sp3_10 C13 C15 C17 N19 180.000 10.0 3 +BFV const_14 C77 C79 C80 C81 0.000 0.0 1 +BFV const_15 C79 C80 C81 C82 0.000 0.0 1 +BFV const_16 C80 C81 C82 C83 0.000 0.0 1 +BFV const_17 C81 C82 C83 C77 0.000 0.0 1 +BFV sp3_sp3_11 H37 C94 S90 O92 180.000 10.0 3 +BFV const_18 C17 N19 N21 C22 180.000 0.0 1 +BFV sp3_sp3_12 C31 N32 S90 O92 -60.000 10.0 3 +BFV sp2_sp3_3 C24 N19 C17 C15 -90.000 20.0 6 +BFV sp2_sp2_1 C23 C22 C39 C41 180.000 5.0 2 +BFV const_19 C23 C22 N21 N19 0.000 0.0 1 +BFV const_20 N21 C22 C23 C24 0.000 0.0 1 +BFV sp2_sp3_4 C24 C23 C33 N32 0.000 20.0 6 +BFV const_21 C33 C23 C24 C30 0.000 0.0 1 +BFV const_22 C30 C24 N19 C17 0.000 0.0 1 +BFV sp2_sp3_5 N19 C24 C30 C31 180.000 20.0 6 +BFV sp3_sp3_13 N2 C3 C4 O5 60.000 10.0 3 +BFV sp3_sp3_14 C4 C3 N2 C13 60.000 10.0 3 +BFV sp3_sp3_15 C24 C30 C31 N32 60.000 10.0 3 +BFV sp3_sp3_16 C30 C31 N32 S90 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -444,79 +535,123 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -BFV chir_1 N2 C3 C1 C13 both -BFV chir_2 N32 S90 C33 C31 positive -BFV chir_3 S90 O92 O96 N32 both -BFV chir_4 N73 C71 C75 H41 both +BFV chir_1 N2 C3 C1 C13 both +BFV chir_2 N32 S90 C33 C31 both +BFV chir_3 S90 O92 O96 N32 both +BFV chir_4 N73 C71 C75 H41 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -BFV plan-1 C22 0.020 -BFV plan-1 C39 0.020 -BFV plan-1 C41 0.020 -BFV plan-1 C42 0.020 -BFV plan-1 C43 0.020 -BFV plan-1 C44 0.020 -BFV plan-1 C45 0.020 -BFV plan-1 C54 0.020 -BFV plan-1 CL52 0.020 -BFV plan-1 H19 0.020 -BFV plan-1 H20 0.020 -BFV plan-1 H21 0.020 -BFV plan-2 C56 0.020 -BFV plan-2 C58 0.020 -BFV plan-2 C60 0.020 -BFV plan-2 C61 0.020 -BFV plan-2 C62 0.020 -BFV plan-2 C63 0.020 -BFV plan-2 C64 0.020 -BFV plan-2 C71 0.020 -BFV plan-2 H24 0.020 -BFV plan-2 H25 0.020 -BFV plan-2 H26 0.020 -BFV plan-2 H27 0.020 -BFV plan-3 C75 0.020 -BFV plan-3 C77 0.020 -BFV plan-3 C79 0.020 -BFV plan-3 C80 0.020 -BFV plan-3 C81 0.020 -BFV plan-3 C82 0.020 -BFV plan-3 C83 0.020 -BFV plan-3 H32 0.020 -BFV plan-3 H33 0.020 -BFV plan-3 H34 0.020 -BFV plan-3 H35 0.020 -BFV plan-3 H36 0.020 -BFV plan-4 C17 0.020 -BFV plan-4 C22 0.020 -BFV plan-4 C23 0.020 -BFV plan-4 C24 0.020 -BFV plan-4 C30 0.020 -BFV plan-4 C33 0.020 -BFV plan-4 C39 0.020 -BFV plan-4 N19 0.020 -BFV plan-4 N21 0.020 +BFV plan-1 C22 0.020 +BFV plan-1 C39 0.020 +BFV plan-1 C41 0.020 +BFV plan-1 C42 0.020 +BFV plan-1 C43 0.020 +BFV plan-1 C44 0.020 +BFV plan-1 C45 0.020 +BFV plan-1 C54 0.020 +BFV plan-1 CL52 0.020 +BFV plan-1 H19 0.020 +BFV plan-1 H20 0.020 +BFV plan-1 H21 0.020 +BFV plan-2 C56 0.020 +BFV plan-2 C58 0.020 +BFV plan-2 C60 0.020 +BFV plan-2 C61 0.020 +BFV plan-2 C62 0.020 +BFV plan-2 C63 0.020 +BFV plan-2 C64 0.020 +BFV plan-2 C71 0.020 +BFV plan-2 H24 0.020 +BFV plan-2 H25 0.020 +BFV plan-2 H26 0.020 +BFV plan-2 H27 0.020 +BFV plan-3 C75 0.020 +BFV plan-3 C77 0.020 +BFV plan-3 C79 0.020 +BFV plan-3 C80 0.020 +BFV plan-3 C81 0.020 +BFV plan-3 C82 0.020 +BFV plan-3 C83 0.020 +BFV plan-3 H32 0.020 +BFV plan-3 H33 0.020 +BFV plan-3 H34 0.020 +BFV plan-3 H35 0.020 +BFV plan-3 H36 0.020 +BFV plan-4 C17 0.020 +BFV plan-4 C22 0.020 +BFV plan-4 C23 0.020 +BFV plan-4 C24 0.020 +BFV plan-4 C30 0.020 +BFV plan-4 C33 0.020 +BFV plan-4 C39 0.020 +BFV plan-4 N19 0.020 +BFV plan-4 N21 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +BFV ring-1 C1 NO +BFV ring-1 C3 NO +BFV ring-1 C4 NO +BFV ring-1 C6 NO +BFV ring-1 N2 NO +BFV ring-1 O5 NO +BFV ring-2 C23 NO +BFV ring-2 C24 NO +BFV ring-2 C30 NO +BFV ring-2 C31 NO +BFV ring-2 C33 NO +BFV ring-2 N32 NO +BFV ring-3 C39 YES +BFV ring-3 C41 YES +BFV ring-3 C42 YES +BFV ring-3 C43 YES +BFV ring-3 C44 YES +BFV ring-3 C45 YES +BFV ring-4 C58 YES +BFV ring-4 C60 YES +BFV ring-4 C61 YES +BFV ring-4 C62 YES +BFV ring-4 C63 YES +BFV ring-4 C64 YES +BFV ring-5 C77 YES +BFV ring-5 C79 YES +BFV ring-5 C80 YES +BFV ring-5 C81 YES +BFV ring-5 C82 YES +BFV ring-5 C83 YES +BFV ring-6 C22 YES +BFV ring-6 C23 YES +BFV ring-6 C24 YES +BFV ring-6 N19 YES +BFV ring-6 N21 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -BFV SMILES ACDLabs 12.01 C1COCCN1CCCn5c6c(c(c4ccc(Cl)c(C#Cc2cccc(c2)CNCc3ccccc3)c4)n5)CN(CC6)S(C)(=O)=O -BFV InChI InChI 1.03 InChI=1S/C36H40ClN5O3S/c1-46(43,44)41-18-15-35-33(27-41)36(39-42(35)17-6-16-40-19-21-45-22-20-40)32-13-14-34(37)31(24-32)12-11-28-9-5-10-30(23-28)26-38-25-29-7-3-2-4-8-29/h2-5,7-10,13-14,23-24,38H,6,15-22,25-27H2,1H3 -BFV InChIKey InChI 1.03 LIGRCXVOYJUELL-UHFFFAOYSA-N -BFV SMILES_CANONICAL CACTVS 3.385 C[S](=O)(=O)N1CCc2n(CCCN3CCOCC3)nc(c2C1)c4ccc(Cl)c(c4)C#Cc5cccc(CNCc6ccccc6)c5 -BFV SMILES CACTVS 3.385 C[S](=O)(=O)N1CCc2n(CCCN3CCOCC3)nc(c2C1)c4ccc(Cl)c(c4)C#Cc5cccc(CNCc6ccccc6)c5 -BFV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CS(=O)(=O)N1CCc2c(c(nn2CCCN3CCOCC3)c4ccc(c(c4)C#Cc5cccc(c5)CNCc6ccccc6)Cl)C1 -BFV SMILES "OpenEye OEToolkits" 2.0.6 CS(=O)(=O)N1CCc2c(c(nn2CCCN3CCOCC3)c4ccc(c(c4)C#Cc5cccc(c5)CNCc6ccccc6)Cl)C1 +BFV SMILES ACDLabs 12.01 "C1COCCN1CCCn5c6c(c(c4ccc(Cl)c(C#Cc2cccc(c2)CNCc3ccccc3)c4)n5)CN(CC6)S(C)(=O)=O" +BFV InChI InChI 1.03 "InChI=1S/C36H40ClN5O3S/c1-46(43,44)41-18-15-35-33(27-41)36(39-42(35)17-6-16-40-19-21-45-22-20-40)32-13-14-34(37)31(24-32)12-11-28-9-5-10-30(23-28)26-38-25-29-7-3-2-4-8-29/h2-5,7-10,13-14,23-24,38H,6,15-22,25-27H2,1H3" +BFV InChIKey InChI 1.03 LIGRCXVOYJUELL-UHFFFAOYSA-N +BFV SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)N1CCc2n(CCCN3CCOCC3)nc(c2C1)c4ccc(Cl)c(c4)C#Cc5cccc(CNCc6ccccc6)c5" +BFV SMILES CACTVS 3.385 "C[S](=O)(=O)N1CCc2n(CCCN3CCOCC3)nc(c2C1)c4ccc(Cl)c(c4)C#Cc5cccc(CNCc6ccccc6)c5" +BFV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)N1CCc2c(c(nn2CCCN3CCOCC3)c4ccc(c(c4)C#Cc5cccc(c5)CNCc6ccccc6)Cl)C1" +BFV SMILES "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)N1CCc2c(c(nn2CCCN3CCOCC3)c4ccc(c(c4)C#Cc5cccc(c5)CNCc6ccccc6)Cl)C1" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -BFV acedrg 243 "dictionary generator" -BFV acedrg_database 11 "data source" -BFV rdkit 2017.03.2 "Chemoinformatics tool" -BFV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BFV acedrg 326 "dictionary generator" +BFV acedrg_database 12 "data source" +BFV rdkit 2023.03.3 "Chemoinformatics tool" +BFV servalcat 0.4.120 'optimization tool' diff --git a/b/BG0.cif b/b/BG0.cif index 43eaf4e7a..292b19d55 100644 --- a/b/BG0.cif +++ b/b/BG0.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,117 +7,167 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BG0 BG0 (4R)-2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-1-benzopyran-3-carbonitrile NON-POLYMER 43 26 . -# +BG0 BG0 "(4R)-2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-1-benzopyran-3-carbonitrile" NON-POLYMER 43 26 . + data_comp_BG0 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BG0 C01 C CH3 0 -12.813 -66.796 41.684 -BG0 O02 O O2 0 -13.382 -67.903 40.989 -BG0 C03 C CR6 0 -14.709 -67.835 40.666 -BG0 C04 C CR16 0 -15.731 -67.776 41.604 -BG0 C05 C CR6 0 -17.063 -67.713 41.210 -BG0 C06 C CH1 0 -18.177 -67.644 42.257 -BG0 C07 C CR6 0 -18.141 -68.862 43.182 -BG0 C08 C CSP 0 -18.499 -70.115 42.643 -BG0 N09 N NSP 0 -18.785 -71.153 42.239 -BG0 C10 C CR6 0 -17.772 -68.787 44.509 -BG0 N11 N NH2 0 -17.692 -69.779 45.403 -BG0 O12 O O2 0 -17.431 -67.603 45.085 -BG0 C13 C CR66 0 -17.723 -66.402 44.423 -BG0 C14 C CR6 0 -17.637 -65.229 45.184 -BG0 N15 N NH2 0 -17.280 -65.288 46.510 -BG0 C16 C CR6 0 -17.922 -63.978 44.574 -BG0 N17 N NH2 0 -17.848 -62.805 45.288 -BG0 C18 C CR16 0 -18.285 -63.953 43.214 -BG0 C19 C CR16 0 -18.360 -65.134 42.494 -BG0 C20 C CR66 0 -18.083 -66.370 43.085 -BG0 C21 C CR16 0 -17.371 -67.707 39.851 -BG0 C22 C CR6 0 -16.361 -67.768 38.911 -BG0 BR BR BR 0 -16.800 -67.762 37.071 -BG0 C24 C CR6 0 -15.018 -67.833 39.295 -BG0 O25 O O2 0 -14.013 -67.893 38.355 -BG0 C26 C CH3 0 -13.432 -66.639 38.007 -BG0 H1 H H 0 -13.232 -66.712 42.556 -BG0 H2 H H 0 -12.958 -65.982 41.174 -BG0 H3 H H 0 -11.860 -66.942 41.796 -BG0 H7 H H 0 -15.519 -67.778 42.515 -BG0 H5 H H 0 -19.039 -67.638 41.792 -BG0 H8 H H 0 -18.127 -69.725 46.152 -BG0 H9 H H 0 -17.204 -70.477 45.234 -BG0 H11 H H 0 -17.784 -64.904 47.120 -BG0 H12 H H 0 -16.546 -65.711 46.751 -BG0 H13 H H 0 -17.125 -62.620 45.747 -BG0 H14 H H 0 -18.525 -62.247 45.280 -BG0 H15 H H 0 -18.477 -63.136 42.792 -BG0 H16 H H 0 -18.605 -65.104 41.583 -BG0 H17 H H 0 -18.270 -67.664 39.579 -BG0 H18 H H 0 -13.037 -66.233 38.796 -BG0 H19 H H 0 -14.118 -66.051 37.648 -BG0 H20 H H 0 -12.744 -66.779 37.336 +BG0 C01 C1 C CH3 0 2.346 -1.825 2.344 +BG0 O02 O1 O O 0 3.071 -1.394 1.184 +BG0 C03 C2 C CR6 0 2.451 -0.863 0.078 +BG0 C04 C3 C CR16 0 1.083 -0.665 -0.090 +BG0 C05 C4 C CR6 0 0.571 -0.115 -1.263 +BG0 C06 C5 C CH1 0 -0.939 0.096 -1.427 +BG0 C07 C6 C CR6 0 -1.693 -1.224 -1.423 +BG0 C08 C7 C CSP 0 -1.430 -2.132 -2.478 +BG0 N09 N1 N NSP 0 -1.217 -2.865 -3.331 +BG0 C10 C8 C CR6 0 -2.578 -1.575 -0.452 +BG0 N11 N2 N NH2 0 -3.213 -2.747 -0.279 +BG0 O12 O2 O O 0 -2.964 -0.692 0.508 +BG0 C13 C9 C CR66 0 -2.467 0.603 0.521 +BG0 C14 C10 C CR6 0 -3.012 1.453 1.490 +BG0 N15 N3 N NH2 0 -3.968 0.937 2.347 +BG0 C16 C11 C CR6 0 -2.565 2.805 1.566 +BG0 N17 N4 N NH2 0 -3.042 3.719 2.495 +BG0 C18 C12 C CR16 0 -1.590 3.226 0.646 +BG0 C19 C13 C CR16 0 -1.083 2.360 -0.301 +BG0 C20 C14 C CR66 0 -1.513 1.038 -0.383 +BG0 C21 C15 C CR16 0 1.446 0.239 -2.279 +BG0 C22 C16 C CR6 0 2.788 0.050 -2.129 +BG0 BR BR1 BR BR 0 3.956 0.543 -3.533 +BG0 C24 C17 C CR6 0 3.331 -0.495 -0.974 +BG0 O25 O3 O O 0 4.707 -0.586 -1.060 +BG0 C26 C18 C CH3 0 5.655 -1.078 -0.110 +BG0 H1 H1 H H 0 1.858 -1.074 2.720 +BG0 H2 H2 H H 0 2.971 -2.165 3.004 +BG0 H3 H3 H H 0 1.723 -2.528 2.097 +BG0 H7 H7 H H 0 0.486 -0.902 0.593 +BG0 H5 H5 H H 0 -1.093 0.517 -2.306 +BG0 H8 H8 H H 0 -3.768 -2.847 0.389 +BG0 H9 H9 H H 0 -3.077 -3.414 -0.823 +BG0 H11 H11 H H 0 -4.355 1.429 2.986 +BG0 H12 H12 H H 0 -4.218 0.075 2.268 +BG0 H13 H13 H H 0 -3.650 3.499 3.087 +BG0 H14 H14 H H 0 -2.734 4.545 2.502 +BG0 H15 H15 H H 0 -1.276 4.114 0.672 +BG0 H16 H16 H H 0 -0.435 2.667 -0.897 +BG0 H17 H17 H H 0 1.112 0.612 -3.077 +BG0 H18 H18 H H 0 5.596 -0.555 0.707 +BG0 H19 H19 H H 0 6.550 -1.002 -0.478 +BG0 H20 H20 H H 0 5.464 -2.009 0.086 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BG0 C01 C(OC[6a])(H)3 +BG0 O02 O(C[6a]C[6a]2)(CH3) +BG0 C03 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|Br<1>,1|C<3>,1|C<4>} +BG0 C04 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]O)(H){1|O<2>,2|H<1>,3|C<3>} +BG0 C05 C[6a](C[6]C[6,6a]C[6]H)(C[6a]C[6a]H)2{1|Br<1>,1|C<2>,1|O<2>,4|C<3>} +BG0 C06 C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]C)(H){1|N<3>,1|O<2>,3|H<1>,4|C<3>} +BG0 C07 C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]N)(CN){4|C<3>} +BG0 C08 C(C[6]C[6]2)(N) +BG0 N09 N(CC[6]) +BG0 C10 C[6](O[6]C[6,6a])(C[6]C[6]C)(NHH){1|H<1>,3|C<3>} +BG0 N11 N(C[6]C[6]O[6])(H)2 +BG0 O12 O[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]N){1|C<2>,1|C<4>,1|N<3>,2|C<3>} +BG0 C13 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]N)(O[6]C[6]){2|H<1>,2|N<3>,3|C<3>} +BG0 C14 C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]N)(NHH){1|C<4>,1|H<1>,2|C<3>} +BG0 N15 N(C[6a]C[6,6a]C[6a])(H)2 +BG0 C16 C[6a](C[6a]C[6,6a]N)(C[6a]C[6a]H)(NHH){1|C<3>,1|H<1>,1|O<2>} +BG0 N17 N(C[6a]C[6a]2)(H)2 +BG0 C18 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|N<3>} +BG0 C19 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,1|O<2>,3|C<3>} +BG0 C20 C[6,6a](C[6,6a]C[6a]O[6])(C[6]C[6a]C[6]H)(C[6a]C[6a]H){1|C<2>,1|H<1>,1|N<3>,4|C<3>} +BG0 C21 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]Br)(H){1|O<2>,2|H<1>,3|C<3>} +BG0 C22 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(Br){1|C<3>,1|C<4>,1|O<2>} +BG0 BR Br(C[6a]C[6a]2) +BG0 C24 C[6a](C[6a]C[6a]Br)(C[6a]C[6a]O)(OC){1|C<3>,2|H<1>} +BG0 O25 O(C[6a]C[6a]2)(CH3) +BG0 C26 C(OC[6a])(H)3 +BG0 H1 H(CHHO) +BG0 H2 H(CHHO) +BG0 H3 H(CHHO) +BG0 H7 H(C[6a]C[6a]2) +BG0 H5 H(C[6]C[6,6a]C[6a]C[6]) +BG0 H8 H(NC[6]H) +BG0 H9 H(NC[6]H) +BG0 H11 H(NC[6a]H) +BG0 H12 H(NC[6a]H) +BG0 H13 H(NC[6a]H) +BG0 H14 H(NC[6a]H) +BG0 H15 H(C[6a]C[6a]2) +BG0 H16 H(C[6a]C[6,6a]C[6a]) +BG0 H17 H(C[6a]C[6a]2) +BG0 H18 H(CHHO) +BG0 H19 H(CHHO) +BG0 H20 H(CHHO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BG0 C22 BR SINGLE n 1.891 0.0100 1.891 0.0100 -BG0 O25 C26 SINGLE n 1.424 0.0117 1.424 0.0117 -BG0 C24 O25 SINGLE n 1.375 0.0100 1.375 0.0100 -BG0 C22 C24 SINGLE y 1.395 0.0129 1.395 0.0129 -BG0 C21 C22 DOUBLE y 1.378 0.0100 1.378 0.0100 -BG0 C03 C24 DOUBLE y 1.400 0.0118 1.400 0.0118 -BG0 C05 C21 SINGLE y 1.387 0.0100 1.387 0.0100 -BG0 O02 C03 SINGLE n 1.366 0.0100 1.366 0.0100 -BG0 C03 C04 SINGLE y 1.384 0.0100 1.384 0.0100 -BG0 C01 O02 SINGLE n 1.424 0.0117 1.424 0.0117 -BG0 C08 N09 TRIPLE n 1.149 0.0200 1.149 0.0200 -BG0 C04 C05 DOUBLE y 1.385 0.0100 1.385 0.0100 -BG0 C05 C06 SINGLE n 1.528 0.0100 1.528 0.0100 -BG0 C07 C08 SINGLE n 1.410 0.0100 1.410 0.0100 -BG0 C06 C07 SINGLE n 1.527 0.0100 1.527 0.0100 -BG0 C06 C20 SINGLE n 1.514 0.0133 1.514 0.0133 -BG0 C07 C10 DOUBLE n 1.373 0.0200 1.373 0.0200 -BG0 C19 C20 SINGLE y 1.393 0.0100 1.393 0.0100 -BG0 C18 C19 DOUBLE y 1.381 0.0100 1.381 0.0100 -BG0 C13 C20 DOUBLE y 1.377 0.0100 1.377 0.0100 -BG0 C10 N11 SINGLE n 1.337 0.0100 1.337 0.0100 -BG0 C10 O12 SINGLE n 1.358 0.0112 1.358 0.0112 -BG0 C16 C18 SINGLE y 1.403 0.0173 1.403 0.0173 -BG0 O12 C13 SINGLE n 1.398 0.0100 1.398 0.0100 -BG0 C13 C14 SINGLE y 1.396 0.0100 1.396 0.0100 -BG0 C14 C16 DOUBLE y 1.414 0.0186 1.414 0.0186 -BG0 C16 N17 SINGLE n 1.373 0.0200 1.373 0.0200 -BG0 C14 N15 SINGLE n 1.370 0.0200 1.370 0.0200 -BG0 C01 H1 SINGLE n 1.089 0.0100 0.971 0.0157 -BG0 C01 H2 SINGLE n 1.089 0.0100 0.971 0.0157 -BG0 C01 H3 SINGLE n 1.089 0.0100 0.971 0.0157 -BG0 C04 H7 SINGLE n 1.082 0.0130 0.936 0.0100 -BG0 C06 H5 SINGLE n 1.089 0.0100 0.980 0.0100 -BG0 N11 H8 SINGLE n 1.016 0.0100 0.868 0.0193 -BG0 N11 H9 SINGLE n 1.016 0.0100 0.868 0.0193 -BG0 N15 H11 SINGLE n 1.016 0.0100 0.880 0.0200 -BG0 N15 H12 SINGLE n 1.016 0.0100 0.880 0.0200 -BG0 N17 H13 SINGLE n 1.016 0.0100 0.877 0.0200 -BG0 N17 H14 SINGLE n 1.016 0.0100 0.877 0.0200 -BG0 C18 H15 SINGLE n 1.082 0.0130 0.939 0.0125 -BG0 C19 H16 SINGLE n 1.082 0.0130 0.944 0.0167 -BG0 C21 H17 SINGLE n 1.082 0.0130 0.941 0.0100 -BG0 C26 H18 SINGLE n 1.089 0.0100 0.971 0.0157 -BG0 C26 H19 SINGLE n 1.089 0.0100 0.971 0.0157 -BG0 C26 H20 SINGLE n 1.089 0.0100 0.971 0.0157 +BG0 C22 BR SINGLE n 1.891 0.0100 1.891 0.0100 +BG0 O25 C26 SINGLE n 1.424 0.0142 1.424 0.0142 +BG0 C24 O25 SINGLE n 1.375 0.0100 1.375 0.0100 +BG0 C22 C24 SINGLE y 1.389 0.0116 1.389 0.0116 +BG0 C21 C22 DOUBLE y 1.365 0.0100 1.365 0.0100 +BG0 C03 C24 DOUBLE y 1.409 0.0126 1.409 0.0126 +BG0 C05 C21 SINGLE y 1.385 0.0100 1.385 0.0100 +BG0 O02 C03 SINGLE n 1.364 0.0100 1.364 0.0100 +BG0 C03 C04 SINGLE y 1.385 0.0100 1.385 0.0100 +BG0 C01 O02 SINGLE n 1.424 0.0142 1.424 0.0142 +BG0 C08 N09 TRIPLE n 1.144 0.0144 1.144 0.0144 +BG0 C04 C05 DOUBLE y 1.391 0.0100 1.391 0.0100 +BG0 C05 C06 SINGLE n 1.528 0.0100 1.528 0.0100 +BG0 C07 C08 SINGLE n 1.415 0.0100 1.415 0.0100 +BG0 C06 C07 SINGLE n 1.516 0.0100 1.516 0.0100 +BG0 C06 C20 SINGLE n 1.513 0.0100 1.513 0.0100 +BG0 C07 C10 DOUBLE n 1.354 0.0100 1.354 0.0100 +BG0 C19 C20 SINGLE y 1.392 0.0100 1.392 0.0100 +BG0 C18 C19 DOUBLE y 1.380 0.0100 1.380 0.0100 +BG0 C13 C20 DOUBLE y 1.382 0.0100 1.382 0.0100 +BG0 C10 N11 SINGLE n 1.340 0.0100 1.340 0.0100 +BG0 C10 O12 SINGLE n 1.357 0.0100 1.357 0.0100 +BG0 C16 C18 SINGLE y 1.404 0.0116 1.404 0.0116 +BG0 O12 C13 SINGLE n 1.384 0.0126 1.384 0.0126 +BG0 C13 C14 SINGLE y 1.398 0.0100 1.398 0.0100 +BG0 C14 C16 DOUBLE y 1.412 0.0171 1.412 0.0171 +BG0 C16 N17 SINGLE n 1.371 0.0200 1.371 0.0200 +BG0 C14 N15 SINGLE n 1.370 0.0200 1.370 0.0200 +BG0 C01 H1 SINGLE n 1.092 0.0100 0.971 0.0159 +BG0 C01 H2 SINGLE n 1.092 0.0100 0.971 0.0159 +BG0 C01 H3 SINGLE n 1.092 0.0100 0.971 0.0159 +BG0 C04 H7 SINGLE n 1.085 0.0150 0.938 0.0101 +BG0 C06 H5 SINGLE n 1.092 0.0100 0.986 0.0100 +BG0 N11 H8 SINGLE n 1.013 0.0120 0.872 0.0200 +BG0 N11 H9 SINGLE n 1.013 0.0120 0.872 0.0200 +BG0 N15 H11 SINGLE n 1.013 0.0120 0.899 0.0200 +BG0 N15 H12 SINGLE n 1.013 0.0120 0.899 0.0200 +BG0 N17 H13 SINGLE n 1.013 0.0120 0.880 0.0200 +BG0 N17 H14 SINGLE n 1.013 0.0120 0.880 0.0200 +BG0 C18 H15 SINGLE n 1.085 0.0150 0.942 0.0142 +BG0 C19 H16 SINGLE n 1.085 0.0150 0.933 0.0100 +BG0 C21 H17 SINGLE n 1.085 0.0150 0.942 0.0170 +BG0 C26 H18 SINGLE n 1.092 0.0100 0.971 0.0159 +BG0 C26 H19 SINGLE n 1.092 0.0100 0.971 0.0159 +BG0 C26 H20 SINGLE n 1.092 0.0100 0.971 0.0159 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -126,79 +175,80 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BG0 O02 C01 H1 109.428 1.50 -BG0 O02 C01 H2 109.428 1.50 -BG0 O02 C01 H3 109.428 1.50 -BG0 H1 C01 H2 109.509 1.50 -BG0 H1 C01 H3 109.509 1.50 -BG0 H2 C01 H3 109.509 1.50 -BG0 C03 O02 C01 117.276 1.50 -BG0 C24 C03 O02 115.794 2.33 -BG0 C24 C03 C04 120.088 1.50 -BG0 O02 C03 C04 124.118 1.50 -BG0 C03 C04 C05 120.355 1.50 -BG0 C03 C04 H7 119.841 1.50 -BG0 C05 C04 H7 119.805 1.50 -BG0 C21 C05 C04 118.633 1.50 -BG0 C21 C05 C06 120.684 1.50 -BG0 C04 C05 C06 120.684 1.50 -BG0 C05 C06 C07 110.914 1.50 -BG0 C05 C06 C20 111.375 1.87 -BG0 C05 C06 H5 108.113 1.50 -BG0 C07 C06 C20 108.249 1.50 -BG0 C07 C06 H5 108.267 1.50 -BG0 C20 C06 H5 107.968 1.50 -BG0 C08 C07 C06 117.991 1.55 -BG0 C08 C07 C10 118.416 1.50 -BG0 C06 C07 C10 123.593 1.50 -BG0 N09 C08 C07 177.512 1.74 -BG0 C07 C10 N11 127.616 1.50 -BG0 C07 C10 O12 122.155 1.50 -BG0 N11 C10 O12 110.222 1.50 -BG0 C10 N11 H8 120.030 1.50 -BG0 C10 N11 H9 120.030 1.50 -BG0 H8 N11 H9 119.941 1.63 -BG0 C10 O12 C13 119.086 1.50 -BG0 C20 C13 O12 122.062 1.50 -BG0 C20 C13 C14 121.389 1.50 -BG0 O12 C13 C14 116.550 1.50 -BG0 C13 C14 C16 120.126 1.50 -BG0 C13 C14 N15 119.759 1.50 -BG0 C16 C14 N15 120.115 1.50 -BG0 C14 N15 H11 120.071 1.85 -BG0 C14 N15 H12 120.071 1.85 -BG0 H11 N15 H12 119.858 2.44 -BG0 C18 C16 C14 119.713 1.80 -BG0 C18 C16 N17 119.733 1.50 -BG0 C14 C16 N17 120.555 1.50 -BG0 C16 N17 H13 119.789 2.29 -BG0 C16 N17 H14 119.789 2.29 -BG0 H13 N17 H14 120.421 3.00 -BG0 C19 C18 C16 120.083 1.50 -BG0 C19 C18 H15 119.812 1.50 -BG0 C16 C18 H15 120.105 1.50 -BG0 C20 C19 C18 120.765 1.50 -BG0 C20 C19 H16 119.571 1.50 -BG0 C18 C19 H16 119.664 1.50 -BG0 C06 C20 C19 120.726 1.50 -BG0 C06 C20 C13 121.349 1.50 -BG0 C19 C20 C13 117.926 1.50 -BG0 C22 C21 C05 119.832 1.50 -BG0 C22 C21 H17 120.509 1.50 -BG0 C05 C21 H17 119.659 1.50 -BG0 BR C22 C24 119.002 1.50 -BG0 BR C22 C21 119.463 1.50 -BG0 C24 C22 C21 121.535 1.50 -BG0 O25 C24 C22 121.031 2.06 -BG0 O25 C24 C03 119.411 2.33 -BG0 C22 C24 C03 119.558 1.50 -BG0 C26 O25 C24 114.479 2.08 -BG0 O25 C26 H18 109.428 1.50 -BG0 O25 C26 H19 109.428 1.50 -BG0 O25 C26 H20 109.428 1.50 -BG0 H18 C26 H19 109.509 1.50 -BG0 H18 C26 H20 109.509 1.50 -BG0 H19 C26 H20 109.509 1.50 +BG0 O02 C01 H1 109.437 1.50 +BG0 O02 C01 H2 109.437 1.50 +BG0 O02 C01 H3 109.437 1.50 +BG0 H1 C01 H2 109.501 1.55 +BG0 H1 C01 H3 109.501 1.55 +BG0 H2 C01 H3 109.501 1.55 +BG0 C03 O02 C01 117.201 1.50 +BG0 C24 C03 O02 115.782 3.00 +BG0 C24 C03 C04 120.160 1.50 +BG0 O02 C03 C04 124.058 1.50 +BG0 C03 C04 C05 120.239 1.50 +BG0 C03 C04 H7 119.854 1.50 +BG0 C05 C04 H7 119.907 1.50 +BG0 C21 C05 C04 118.720 1.50 +BG0 C21 C05 C06 120.640 1.50 +BG0 C04 C05 C06 120.640 1.50 +BG0 C05 C06 C07 112.011 1.50 +BG0 C05 C06 C20 112.316 2.90 +BG0 C05 C06 H5 107.813 1.50 +BG0 C07 C06 C20 109.010 1.50 +BG0 C07 C06 H5 107.949 1.50 +BG0 C20 C06 H5 107.525 1.50 +BG0 C08 C07 C06 118.335 1.58 +BG0 C08 C07 C10 118.142 1.50 +BG0 C06 C07 C10 123.523 1.50 +BG0 N09 C08 C07 180.000 3.00 +BG0 C07 C10 N11 127.557 1.50 +BG0 C07 C10 O12 122.117 1.50 +BG0 N11 C10 O12 110.327 1.50 +BG0 C10 N11 H8 119.504 3.00 +BG0 C10 N11 H9 119.504 3.00 +BG0 H8 N11 H9 120.993 3.00 +BG0 C10 O12 C13 118.354 2.08 +BG0 C20 C13 O12 122.326 1.50 +BG0 C20 C13 C14 121.245 1.50 +BG0 O12 C13 C14 116.430 1.50 +BG0 C13 C14 C16 120.109 1.74 +BG0 C13 C14 N15 119.825 1.50 +BG0 C16 C14 N15 120.067 2.54 +BG0 C14 N15 H11 120.075 3.00 +BG0 C14 N15 H12 120.075 3.00 +BG0 H11 N15 H12 119.851 3.00 +BG0 C18 C16 C14 119.654 3.00 +BG0 C18 C16 N17 119.780 1.50 +BG0 C14 C16 N17 120.566 2.54 +BG0 C16 N17 H13 119.788 3.00 +BG0 C16 N17 H14 119.788 3.00 +BG0 H13 N17 H14 120.423 3.00 +BG0 C19 C18 C16 120.219 1.50 +BG0 C19 C18 H15 119.745 1.50 +BG0 C16 C18 H15 120.044 1.50 +BG0 C20 C19 C18 120.866 1.50 +BG0 C20 C19 H16 119.645 1.50 +BG0 C18 C19 H16 119.489 1.50 +BG0 C06 C20 C19 121.323 1.50 +BG0 C06 C20 C13 120.777 1.82 +BG0 C19 C20 C13 117.900 1.50 +BG0 C22 C21 C05 119.847 1.50 +BG0 C22 C21 H17 120.169 1.50 +BG0 C05 C21 H17 119.984 1.50 +BG0 BR C22 C24 118.837 1.50 +BG0 BR C22 C21 119.659 1.50 +BG0 C24 C22 C21 121.504 1.50 +BG0 O25 C24 C22 121.260 3.00 +BG0 O25 C24 C03 119.211 3.00 +BG0 C22 C24 C03 119.529 1.50 +BG0 C26 O25 C24 114.317 3.00 +BG0 O25 C26 H18 109.437 1.50 +BG0 O25 C26 H19 109.437 1.50 +BG0 O25 C26 H20 109.437 1.50 +BG0 H18 C26 H19 109.501 1.55 +BG0 H18 C26 H20 109.501 1.55 +BG0 H19 C26 H20 109.501 1.55 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -209,32 +259,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BG0 sp3_sp3_6 H1 C01 O02 C03 -60.000 10.0 3 -BG0 sp2_sp2_7 C20 C13 O12 C10 0.000 5.0 2 -BG0 const_46 C20 C13 C14 N15 180.000 10.0 2 -BG0 const_21 O12 C13 C20 C06 0.000 10.0 2 -BG0 sp2_sp2_21 C13 C14 N15 H11 180.000 5.0 2 -BG0 const_40 N15 C14 C16 N17 0.000 10.0 2 -BG0 sp2_sp2_17 C18 C16 N17 H13 180.000 5.0 2 -BG0 const_35 N17 C16 C18 C19 180.000 10.0 2 -BG0 const_29 C16 C18 C19 C20 0.000 10.0 2 -BG0 const_26 C18 C19 C20 C06 180.000 10.0 2 -BG0 sp2_sp2_11 C24 C03 O02 C01 180.000 5.0 2 -BG0 const_10 C05 C21 C22 BR 180.000 10.0 2 -BG0 const_sp2_sp2_8 BR C22 C24 O25 0.000 5.0 2 -BG0 sp2_sp2_9 C22 C24 O25 C26 180.000 5.0 2 -BG0 sp3_sp3_2 H18 C26 O25 C24 -60.000 10.0 3 -BG0 const_sp2_sp2_4 O02 C03 C24 O25 0.000 5.0 2 -BG0 const_43 O02 C03 C04 C05 180.000 10.0 2 -BG0 const_17 C03 C04 C05 C21 0.000 10.0 2 -BG0 const_13 C04 C05 C21 C22 0.000 10.0 2 -BG0 sp2_sp3_7 C21 C05 C06 C07 150.000 10.0 6 -BG0 sp2_sp3_17 C19 C20 C06 C05 -60.000 10.0 6 -BG0 sp2_sp3_5 C08 C07 C06 C05 -60.000 10.0 6 -BG0 other_tor_1 N09 C08 C07 C06 90.000 10.0 1 -BG0 sp2_sp2_4 C08 C07 C10 N11 0.000 5.0 2 -BG0 sp2_sp2_13 C07 C10 N11 H8 180.000 5.0 2 -BG0 sp2_sp2_6 N11 C10 O12 C13 180.000 5.0 2 +BG0 sp2_sp3_1 H1 C01 O02 C03 -60.000 20.0 3 +BG0 sp2_sp2_1 C20 C13 O12 C10 0.000 5.0 1 +BG0 const_0 C20 C13 C14 N15 180.000 0.0 1 +BG0 const_1 O12 C13 C20 C06 0.000 0.0 1 +BG0 sp2_sp2_2 C13 C14 N15 H11 180.000 5.0 2 +BG0 const_2 N15 C14 C16 N17 0.000 0.0 1 +BG0 sp2_sp2_3 C18 C16 N17 H13 180.000 5.0 2 +BG0 const_3 N17 C16 C18 C19 180.000 0.0 1 +BG0 const_4 C16 C18 C19 C20 0.000 0.0 1 +BG0 const_5 C18 C19 C20 C06 180.000 0.0 1 +BG0 sp2_sp2_4 C24 C03 O02 C01 180.000 5.0 2 +BG0 const_6 C05 C21 C22 BR 180.000 0.0 1 +BG0 const_7 BR C22 C24 O25 0.000 0.0 1 +BG0 sp2_sp2_5 C22 C24 O25 C26 180.000 5.0 2 +BG0 sp2_sp3_2 H18 C26 O25 C24 -60.000 20.0 3 +BG0 const_8 O02 C03 C24 O25 0.000 0.0 1 +BG0 const_9 O02 C03 C04 C05 180.000 0.0 1 +BG0 const_10 C03 C04 C05 C21 0.000 0.0 1 +BG0 const_11 C04 C05 C21 C22 0.000 0.0 1 +BG0 sp2_sp3_3 C21 C05 C06 C07 150.000 20.0 6 +BG0 sp2_sp3_4 C19 C20 C06 C05 -60.000 20.0 6 +BG0 sp2_sp3_5 C08 C07 C06 C05 -60.000 20.0 6 +BG0 sp2_sp2_6 C08 C07 C10 N11 0.000 5.0 1 +BG0 sp2_sp2_7 C07 C10 N11 H8 180.000 5.0 2 +BG0 sp2_sp2_8 N11 C10 O12 C13 180.000 5.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -243,75 +293,102 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -BG0 chir_1 C06 C07 C20 C05 negative +BG0 chir_1 C06 C07 C20 C05 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -BG0 plan-1 C06 0.020 -BG0 plan-1 C13 0.020 -BG0 plan-1 C14 0.020 -BG0 plan-1 C16 0.020 -BG0 plan-1 C18 0.020 -BG0 plan-1 C19 0.020 -BG0 plan-1 C20 0.020 -BG0 plan-1 H15 0.020 -BG0 plan-1 H16 0.020 -BG0 plan-1 N15 0.020 -BG0 plan-1 N17 0.020 -BG0 plan-1 O12 0.020 -BG0 plan-2 BR 0.020 -BG0 plan-2 C03 0.020 -BG0 plan-2 C04 0.020 -BG0 plan-2 C05 0.020 -BG0 plan-2 C06 0.020 -BG0 plan-2 C21 0.020 -BG0 plan-2 C22 0.020 -BG0 plan-2 C24 0.020 -BG0 plan-2 H17 0.020 -BG0 plan-2 H7 0.020 -BG0 plan-2 O02 0.020 -BG0 plan-2 O25 0.020 -BG0 plan-3 C06 0.020 -BG0 plan-3 C07 0.020 -BG0 plan-3 C08 0.020 -BG0 plan-3 C10 0.020 -BG0 plan-4 C07 0.020 -BG0 plan-4 C10 0.020 -BG0 plan-4 N11 0.020 -BG0 plan-4 O12 0.020 -BG0 plan-5 C10 0.020 -BG0 plan-5 H8 0.020 -BG0 plan-5 H9 0.020 -BG0 plan-5 N11 0.020 -BG0 plan-6 C14 0.020 -BG0 plan-6 H11 0.020 -BG0 plan-6 H12 0.020 -BG0 plan-6 N15 0.020 -BG0 plan-7 C16 0.020 -BG0 plan-7 H13 0.020 -BG0 plan-7 H14 0.020 -BG0 plan-7 N17 0.020 +BG0 plan-1 C06 0.020 +BG0 plan-1 C13 0.020 +BG0 plan-1 C14 0.020 +BG0 plan-1 C16 0.020 +BG0 plan-1 C18 0.020 +BG0 plan-1 C19 0.020 +BG0 plan-1 C20 0.020 +BG0 plan-1 H15 0.020 +BG0 plan-1 H16 0.020 +BG0 plan-1 N15 0.020 +BG0 plan-1 N17 0.020 +BG0 plan-1 O12 0.020 +BG0 plan-2 BR 0.020 +BG0 plan-2 C03 0.020 +BG0 plan-2 C04 0.020 +BG0 plan-2 C05 0.020 +BG0 plan-2 C06 0.020 +BG0 plan-2 C21 0.020 +BG0 plan-2 C22 0.020 +BG0 plan-2 C24 0.020 +BG0 plan-2 H17 0.020 +BG0 plan-2 H7 0.020 +BG0 plan-2 O02 0.020 +BG0 plan-2 O25 0.020 +BG0 plan-3 C06 0.020 +BG0 plan-3 C07 0.020 +BG0 plan-3 C08 0.020 +BG0 plan-3 C10 0.020 +BG0 plan-4 C07 0.020 +BG0 plan-4 C10 0.020 +BG0 plan-4 N11 0.020 +BG0 plan-4 O12 0.020 +BG0 plan-5 C10 0.020 +BG0 plan-5 H8 0.020 +BG0 plan-5 H9 0.020 +BG0 plan-5 N11 0.020 +BG0 plan-6 C14 0.020 +BG0 plan-6 H11 0.020 +BG0 plan-6 H12 0.020 +BG0 plan-6 N15 0.020 +BG0 plan-7 C16 0.020 +BG0 plan-7 H13 0.020 +BG0 plan-7 H14 0.020 +BG0 plan-7 N17 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +BG0 ring-1 C06 NO +BG0 ring-1 C07 NO +BG0 ring-1 C10 NO +BG0 ring-1 O12 NO +BG0 ring-1 C13 NO +BG0 ring-1 C20 NO +BG0 ring-2 C13 YES +BG0 ring-2 C14 YES +BG0 ring-2 C16 YES +BG0 ring-2 C18 YES +BG0 ring-2 C19 YES +BG0 ring-2 C20 YES +BG0 ring-3 C03 YES +BG0 ring-3 C04 YES +BG0 ring-3 C05 YES +BG0 ring-3 C21 YES +BG0 ring-3 C22 YES +BG0 ring-3 C24 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -BG0 SMILES ACDLabs 12.01 COc3cc(C1C(=C(N)Oc2c(N)c(N)ccc12)C#N)cc(c3OC)Br -BG0 InChI InChI 1.03 InChI=1S/C18H17BrN4O3/c1-24-13-6-8(5-11(19)17(13)25-2)14-9-3-4-12(21)15(22)16(9)26-18(23)10(14)7-20/h3-6,14H,21-23H2,1-2H3/t14-/m1/s1 -BG0 InChIKey InChI 1.03 JXONINOYTKKXQQ-CQSZACIVSA-N -BG0 SMILES_CANONICAL CACTVS 3.385 COc1cc(cc(Br)c1OC)[C@@H]2c3ccc(N)c(N)c3OC(=C2C#N)N -BG0 SMILES CACTVS 3.385 COc1cc(cc(Br)c1OC)[CH]2c3ccc(N)c(N)c3OC(=C2C#N)N -BG0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 COc1cc(cc(c1OC)Br)[C@@H]2c3ccc(c(c3OC(=C2C#N)N)N)N -BG0 SMILES "OpenEye OEToolkits" 2.0.6 COc1cc(cc(c1OC)Br)C2c3ccc(c(c3OC(=C2C#N)N)N)N +BG0 SMILES ACDLabs 12.01 "COc3cc(C1C(=C(N)Oc2c(N)c(N)ccc12)C#N)cc(c3OC)Br" +BG0 InChI InChI 1.03 "InChI=1S/C18H17BrN4O3/c1-24-13-6-8(5-11(19)17(13)25-2)14-9-3-4-12(21)15(22)16(9)26-18(23)10(14)7-20/h3-6,14H,21-23H2,1-2H3/t14-/m1/s1" +BG0 InChIKey InChI 1.03 JXONINOYTKKXQQ-CQSZACIVSA-N +BG0 SMILES_CANONICAL CACTVS 3.385 "COc1cc(cc(Br)c1OC)[C@@H]2c3ccc(N)c(N)c3OC(=C2C#N)N" +BG0 SMILES CACTVS 3.385 "COc1cc(cc(Br)c1OC)[CH]2c3ccc(N)c(N)c3OC(=C2C#N)N" +BG0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cc(cc(c1OC)Br)[C@@H]2c3ccc(c(c3OC(=C2C#N)N)N)N" +BG0 SMILES "OpenEye OEToolkits" 2.0.6 "COc1cc(cc(c1OC)Br)C2c3ccc(c(c3OC(=C2C#N)N)N)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -BG0 acedrg 243 "dictionary generator" -BG0 acedrg_database 11 "data source" -BG0 rdkit 2017.03.2 "Chemoinformatics tool" -BG0 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BG0 acedrg 326 "dictionary generator" +BG0 acedrg_database 12 "data source" +BG0 rdkit 2023.03.3 "Chemoinformatics tool" +BG0 servalcat 0.4.120 'optimization tool' diff --git a/b/BGJ.cif b/b/BGJ.cif index 443a0ea21..d42139486 100644 --- a/b/BGJ.cif +++ b/b/BGJ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,223 +7,324 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BGJ BGJ 1-{4-[(2-chloro-5-{1-[3-(4-cyclopropylpiperazin-1-yl)propyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}-N-[(4-chlorophenyl)methyl]methanamine NON-POLYMER 94 50 . -# +BGJ BGJ "1-{4-[(2-chloro-5-{1-[3-(4-cyclopropylpiperazin-1-yl)propyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}-N-[(4-chlorophenyl)methyl]methanamine" NON-POLYMER 94 50 . + data_comp_BGJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BGJ C1 C CH2 0 63.475 -10.567 20.803 -BGJ C2 C CH1 0 63.461 -10.855 22.267 -BGJ C3 C CH2 0 62.965 -11.878 21.295 -BGJ C9 C CH2 0 62.935 -8.664 23.148 -BGJ C12 C CH2 0 60.285 -9.295 23.680 -BGJ C13 C CH2 0 61.101 -10.219 22.802 -BGJ C20 C CH2 0 60.305 -8.078 25.824 -BGJ C22 C CH2 0 59.381 -6.963 25.345 -BGJ C10 C CH2 0 62.194 -7.941 24.254 -BGJ C24 C CH2 0 58.695 -6.230 26.483 -BGJ C29 C CR5 0 56.051 -8.362 27.580 -BGJ C30 C CR56 0 56.769 -8.278 28.789 -BGJ C31 C CR56 0 57.841 -7.484 28.531 -BGJ C37 C CH2 0 58.875 -7.127 29.538 -BGJ C38 C CH2 0 58.798 -8.137 30.669 -BGJ C40 C CH2 0 56.528 -8.897 30.134 -BGJ C46 C CR6 0 54.803 -9.086 27.256 -BGJ C48 C CR16 0 53.894 -8.562 26.335 -BGJ C49 C CR16 0 52.720 -9.232 26.026 -BGJ C50 C CR6 0 52.432 -10.442 26.636 -BGJ C51 C CR6 0 53.333 -10.987 27.564 -BGJ C52 C CR16 0 54.512 -10.305 27.870 -BGJ C61 C CSP 0 53.045 -12.239 28.211 -BGJ C63 C CSP 0 52.802 -13.247 28.805 -BGJ C65 C CR6 0 52.517 -14.419 29.587 -BGJ C67 C CR16 0 53.341 -14.784 30.653 -BGJ C68 C CR16 0 53.060 -15.915 31.404 -BGJ C69 C CR6 0 51.955 -16.706 31.113 -BGJ C70 C CR16 0 51.137 -16.338 30.051 -BGJ C71 C CR16 0 51.408 -15.219 29.302 -BGJ C78 C CH2 0 51.650 -17.937 31.930 -BGJ C82 C CH2 0 50.091 -18.938 33.528 -BGJ C84 C CR6 0 49.019 -19.581 32.682 -BGJ C86 C CR16 0 47.861 -18.884 32.357 -BGJ C87 C CR16 0 46.866 -19.466 31.573 -BGJ C88 C CR6 0 47.041 -20.752 31.114 -BGJ C89 C CR16 0 48.177 -21.469 31.416 -BGJ C90 C CR16 0 49.165 -20.877 32.200 -BGJ C91 C CH3 0 57.962 -10.378 32.815 -BGJ N11 N NT 0 61.100 -8.772 24.793 -BGJ N26 N NR5 0 57.779 -7.089 27.231 -BGJ N28 N NRD5 0 56.680 -7.633 26.647 -BGJ N39 N NT 0 57.413 -8.292 31.150 -BGJ N7 N NT 0 62.544 -10.084 23.090 -BGJ N80 N NT1 0 50.612 -17.704 32.937 -BGJ O13 O O 0 57.958 -7.896 33.532 -BGJ O15 O O 0 55.824 -8.937 32.943 -BGJ S99 S S3 0 57.224 -8.794 32.699 -BGJ CL59 CL CL 0 50.953 -11.263 26.233 -BGJ CL97 CL CL 0 45.802 -21.486 30.135 -BGJ H1 H H 0 62.816 -9.917 20.453 -BGJ H2 H H 0 64.352 -10.558 20.343 -BGJ H3 H H 0 64.338 -11.043 22.679 -BGJ H4 H H 0 63.530 -12.676 21.142 -BGJ H5 H H 0 61.992 -12.046 21.226 -BGJ H6 H H 0 62.736 -8.235 22.290 -BGJ H7 H H 0 63.901 -8.596 23.306 -BGJ H8 H H 0 59.516 -9.780 24.038 -BGJ H9 H H 0 59.951 -8.552 23.138 -BGJ H10 H H 0 60.927 -10.007 21.862 -BGJ H11 H H 0 60.819 -11.143 22.966 -BGJ H12 H H 0 59.764 -8.748 26.285 -BGJ H13 H H 0 60.922 -7.704 26.482 -BGJ H14 H H 0 58.694 -7.341 24.757 -BGJ H15 H H 0 59.898 -6.316 24.821 -BGJ H16 H H 0 62.820 -7.721 24.974 -BGJ H17 H H 0 61.832 -7.105 23.902 -BGJ H18 H H 0 58.195 -5.473 26.118 -BGJ H19 H H 0 59.376 -5.876 27.089 -BGJ H20 H H 0 59.759 -7.151 29.137 -BGJ H21 H H 0 58.717 -6.234 29.884 -BGJ H22 H H 0 59.372 -7.843 31.393 -BGJ H23 H H 0 59.128 -8.994 30.355 -BGJ H24 H H 0 56.692 -9.862 30.095 -BGJ H25 H H 0 55.593 -8.768 30.394 -BGJ H26 H H 0 54.077 -7.744 25.916 -BGJ H27 H H 0 52.119 -8.866 25.404 -BGJ H28 H H 0 55.109 -10.667 28.486 -BGJ H29 H H 0 54.093 -14.260 30.863 -BGJ H30 H H 0 53.626 -16.150 32.121 -BGJ H31 H H 0 50.384 -16.865 29.842 -BGJ H32 H H 0 50.839 -14.990 28.588 -BGJ H33 H H 0 52.471 -18.234 32.379 -BGJ H34 H H 0 51.363 -18.655 31.326 -BGJ H35 H H 0 50.828 -19.574 33.655 -BGJ H36 H H 0 49.718 -18.735 34.412 -BGJ H37 H H 0 47.746 -18.003 32.674 -BGJ H38 H H 0 46.086 -18.987 31.361 -BGJ H39 H H 0 48.284 -22.346 31.097 -BGJ H40 H H 0 49.944 -21.365 32.408 -BGJ H41 H H 0 58.232 -10.670 31.933 -BGJ H42 H H 0 57.322 -11.003 33.182 -BGJ H43 H H 0 58.737 -10.328 33.392 -BGJ H46 H H 0 50.915 -17.148 33.581 +BGJ C1 C1 C CH2 0 63.288 -11.367 21.313 +BGJ C2 C2 C CH1 0 63.335 -11.242 22.814 +BGJ C3 C3 C CH2 0 62.859 -12.522 22.175 +BGJ C9 C4 C CH2 0 62.991 -8.937 23.544 +BGJ C12 C5 C CH2 0 60.164 -9.455 24.114 +BGJ C13 C6 C CH2 0 60.970 -10.341 23.183 +BGJ C20 C7 C CH2 0 60.262 -7.770 25.998 +BGJ C22 C8 C CH2 0 59.355 -6.628 25.486 +BGJ C10 C9 C CH2 0 62.075 -7.952 24.246 +BGJ C24 C10 C CH2 0 58.489 -5.923 26.527 +BGJ C29 C11 C CR5 0 55.947 -8.173 27.594 +BGJ C30 C12 C CR56 0 56.719 -8.158 28.779 +BGJ C31 C13 C CR56 0 57.787 -7.328 28.534 +BGJ C37 C14 C CH2 0 58.885 -7.023 29.497 +BGJ C38 C15 C CH2 0 58.907 -8.095 30.574 +BGJ C40 C16 C CH2 0 56.591 -8.868 30.100 +BGJ C46 C17 C CR6 0 54.670 -8.854 27.255 +BGJ C48 C18 C CR16 0 53.766 -8.283 26.361 +BGJ C49 C19 C CR16 0 52.570 -8.907 26.057 +BGJ C50 C20 C CR6 0 52.245 -10.110 26.658 +BGJ C51 C21 C CR6 0 53.118 -10.689 27.563 +BGJ C52 C22 C CR16 0 54.308 -10.052 27.868 +BGJ C61 C23 C CSP 0 52.811 -11.936 28.202 +BGJ C63 C24 C CSP 0 52.616 -12.975 28.760 +BGJ C65 C25 C CR6 0 52.419 -14.221 29.445 +BGJ C67 C26 C CR16 0 53.326 -14.656 30.408 +BGJ C68 C27 C CR16 0 53.132 -15.857 31.064 +BGJ C69 C28 C CR6 0 52.033 -16.655 30.773 +BGJ C70 C29 C CR16 0 51.131 -16.214 29.814 +BGJ C71 C30 C CR16 0 51.318 -15.023 29.159 +BGJ C78 C31 C CH2 0 51.806 -17.969 31.488 +BGJ C82 C32 C CH2 0 50.396 -19.075 33.188 +BGJ C84 C33 C CR6 0 49.253 -19.666 32.387 +BGJ C86 C34 C CR16 0 48.005 -19.058 32.383 +BGJ C87 C35 C CR16 0 46.956 -19.584 31.650 +BGJ C88 C36 C CR6 0 47.160 -20.728 30.918 +BGJ C89 C37 C CR16 0 48.382 -21.355 30.899 +BGJ C90 C38 C CR16 0 49.425 -20.820 31.632 +BGJ C91 C39 C CH3 0 57.978 -10.500 32.791 +BGJ N11 N1 N N30 0 61.027 -8.655 25.023 +BGJ N26 N2 N NH0 0 57.631 -6.841 27.279 +BGJ N28 N3 N N20 0 56.500 -7.332 26.707 +BGJ N39 N4 N N30 0 57.552 -8.345 31.096 +BGJ N7 N5 N N30 0 62.425 -10.312 23.510 +BGJ N80 N6 N N31 0 50.927 -17.820 32.650 +BGJ O13 O1 O O 0 58.221 -8.031 33.504 +BGJ O15 O2 O O 0 55.986 -8.877 32.999 +BGJ S99 S1 S S3 0 57.383 -8.849 32.677 +BGJ CL59 CL1 CL CL 0 50.736 -10.878 26.266 +BGJ CL97 CL2 CL CL 0 45.843 -21.396 29.996 +BGJ H1 H1 H H 0 62.586 -10.871 20.822 +BGJ H2 H2 H H 0 64.149 -11.449 20.832 +BGJ H3 H3 H H 0 64.249 -11.294 23.215 +BGJ H4 H4 H H 0 63.461 -13.306 22.221 +BGJ H5 H5 H H 0 61.896 -12.746 22.197 +BGJ H6 H6 H H 0 63.169 -8.611 22.629 +BGJ H7 H7 H H 0 63.855 -8.953 24.025 +BGJ H8 H8 H H 0 59.571 -10.017 24.647 +BGJ H9 H9 H H 0 59.608 -8.861 23.576 +BGJ H10 H10 H H 0 60.621 -11.256 23.264 +BGJ H11 H11 H H 0 60.827 -10.043 22.254 +BGJ H12 H12 H H 0 60.917 -7.369 26.605 +BGJ H13 H13 H H 0 59.709 -8.363 26.546 +BGJ H14 H14 H H 0 58.756 -6.984 24.794 +BGJ H15 H15 H H 0 59.929 -5.952 25.062 +BGJ H16 H16 H H 0 61.663 -7.363 23.586 +BGJ H17 H17 H H 0 62.609 -7.400 24.847 +BGJ H18 H18 H H 0 57.923 -5.268 26.070 +BGJ H19 H19 H H 0 59.069 -5.431 27.143 +BGJ H20 H20 H H 0 58.737 -6.150 29.899 +BGJ H21 H21 H H 0 59.739 -7.006 29.033 +BGJ H22 H22 H H 0 59.498 -7.803 31.299 +BGJ H23 H23 H H 0 59.279 -8.921 30.199 +BGJ H24 H24 H H 0 56.746 -9.826 29.968 +BGJ H25 H25 H H 0 55.676 -8.757 30.434 +BGJ H26 H26 H H 0 53.973 -7.469 25.946 +BGJ H27 H27 H H 0 51.976 -8.515 25.444 +BGJ H28 H28 H H 0 54.899 -10.460 28.467 +BGJ H29 H29 H H 0 54.079 -14.127 30.615 +BGJ H30 H30 H H 0 53.755 -16.139 31.715 +BGJ H31 H31 H H 0 50.378 -16.744 29.607 +BGJ H32 H32 H H 0 50.693 -14.745 28.510 +BGJ H33 H33 H H 0 52.671 -18.331 31.784 +BGJ H34 H34 H H 0 51.413 -18.611 30.853 +BGJ H35 H35 H H 0 51.124 -19.736 33.255 +BGJ H36 H36 H H 0 50.076 -18.905 34.102 +BGJ H37 H37 H H 0 47.869 -18.271 32.886 +BGJ H38 H38 H H 0 46.116 -19.165 31.655 +BGJ H39 H39 H H 0 48.507 -22.136 30.393 +BGJ H40 H40 H H 0 50.266 -21.248 31.622 +BGJ H41 H41 H H 0 58.904 -10.529 32.504 +BGJ H42 H42 H H 0 57.443 -11.075 32.222 +BGJ H43 H43 H H 0 57.913 -10.803 33.711 +BGJ H46 H46 H H 0 50.279 -17.259 32.498 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BGJ C1 C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{2|C<4>} +BGJ C2 C[3](C[3]C[3]HH)2(N[6]C[6]2)(H){2|C<4>,4|H<1>} +BGJ C3 C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{2|C<4>} +BGJ C9 C[6](N[6]C[3]C[6])(C[6]N[6]HH)(H)2{3|H<1>,4|C<4>} +BGJ C12 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +BGJ C13 C[6](N[6]C[3]C[6])(C[6]N[6]HH)(H)2{3|H<1>,4|C<4>} +BGJ C20 C(N[6]C[6]2)(CCHH)(H)2 +BGJ C22 C(CN[5a]HH)(CN[6]HH)(H)2 +BGJ C10 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +BGJ C24 C(N[5a]C[5a,6]N[5a])(CCHH)(H)2 +BGJ C29 C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,2|C<3>,2|C<4>,4|H<1>} +BGJ C30 C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[6a]N[5a])(C[6]N[6]HH){1|S<4>,2|C<3>,2|C<4>,2|H<1>} +BGJ C31 C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a]C)(C[6]C[6]HH){1|C<3>,1|N<3>,4|H<1>} +BGJ C37 C[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]HH)(H)2{1|C<3>,1|N<2>,1|S<4>,2|C<4>} +BGJ C38 C[6](C[6]C[5a,6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|N<3>,2|H<1>} +BGJ C40 C[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,1|N<2>,1|N<3>,2|H<1>} +BGJ C46 C[6a](C[5a]C[5a,6]N[5a])(C[6a]C[6a]H)2{1|C<2>,1|C<4>,1|H<1>,1|N<3>,2|C<3>} +BGJ C48 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>} +BGJ C49 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<2>,2|C<3>} +BGJ C50 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(Cl){1|C<3>,2|H<1>} +BGJ C51 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC){1|H<1>,2|C<3>} +BGJ C52 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>} +BGJ C61 C(C[6a]C[6a]2)(CC[6a]) +BGJ C63 C(C[6a]C[6a]2)(CC[6a]) +BGJ C65 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +BGJ C67 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +BGJ C68 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +BGJ C69 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +BGJ C70 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +BGJ C71 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +BGJ C78 C(C[6a]C[6a]2)(NCH)(H)2 +BGJ C82 C(C[6a]C[6a]2)(NCH)(H)2 +BGJ C84 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +BGJ C86 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|H<1>} +BGJ C87 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +BGJ C88 C[6a](C[6a]C[6a]H)2(Cl){1|C<3>,2|H<1>} +BGJ C89 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +BGJ C90 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|H<1>} +BGJ C91 C(SN[6]OO)(H)3 +BGJ N11 N[6](C[6]C[6]HH)2(CCHH){1|N<3>,4|H<1>} +BGJ N26 N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a])(CCHH){1|C<3>,2|C<4>,2|H<1>} +BGJ N28 N[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C){2|C<3>,2|C<4>} +BGJ N39 N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SCOO){2|C<3>,2|H<1>} +BGJ N7 N[6](C[3]C[3]2H)(C[6]C[6]HH)2{1|N<3>,8|H<1>} +BGJ N80 N(CC[6a]HH)2(H) +BGJ O13 O(SN[6]CO) +BGJ O15 O(SN[6]CO) +BGJ S99 S(N[6]C[6]2)(CH3)(O)2 +BGJ CL59 Cl(C[6a]C[6a]2) +BGJ CL97 Cl(C[6a]C[6a]2) +BGJ H1 H(C[3]C[3]2H) +BGJ H2 H(C[3]C[3]2H) +BGJ H3 H(C[3]C[3]2N[6]) +BGJ H4 H(C[3]C[3]2H) +BGJ H5 H(C[3]C[3]2H) +BGJ H6 H(C[6]C[6]N[6]H) +BGJ H7 H(C[6]C[6]N[6]H) +BGJ H8 H(C[6]C[6]N[6]H) +BGJ H9 H(C[6]C[6]N[6]H) +BGJ H10 H(C[6]C[6]N[6]H) +BGJ H11 H(C[6]C[6]N[6]H) +BGJ H12 H(CN[6]CH) +BGJ H13 H(CN[6]CH) +BGJ H14 H(CCCH) +BGJ H15 H(CCCH) +BGJ H16 H(C[6]C[6]N[6]H) +BGJ H17 H(C[6]C[6]N[6]H) +BGJ H18 H(CN[5a]CH) +BGJ H19 H(CN[5a]CH) +BGJ H20 H(C[6]C[5a,6]C[6]H) +BGJ H21 H(C[6]C[5a,6]C[6]H) +BGJ H22 H(C[6]C[6]N[6]H) +BGJ H23 H(C[6]C[6]N[6]H) +BGJ H24 H(C[6]C[5a,6]N[6]H) +BGJ H25 H(C[6]C[5a,6]N[6]H) +BGJ H26 H(C[6a]C[6a]2) +BGJ H27 H(C[6a]C[6a]2) +BGJ H28 H(C[6a]C[6a]2) +BGJ H29 H(C[6a]C[6a]2) +BGJ H30 H(C[6a]C[6a]2) +BGJ H31 H(C[6a]C[6a]2) +BGJ H32 H(C[6a]C[6a]2) +BGJ H33 H(CC[6a]HN) +BGJ H34 H(CC[6a]HN) +BGJ H35 H(CC[6a]HN) +BGJ H36 H(CC[6a]HN) +BGJ H37 H(C[6a]C[6a]2) +BGJ H38 H(C[6a]C[6a]2) +BGJ H39 H(C[6a]C[6a]2) +BGJ H40 H(C[6a]C[6a]2) +BGJ H41 H(CHHS) +BGJ H42 H(CHHS) +BGJ H43 H(CHHS) +BGJ H46 H(NCC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BGJ C1 C3 SINGLE n 1.493 0.0100 1.493 0.0100 -BGJ C2 C3 SINGLE n 1.490 0.0100 1.490 0.0100 -BGJ C1 C2 SINGLE n 1.490 0.0100 1.490 0.0100 -BGJ C2 N7 SINGLE n 1.444 0.0100 1.444 0.0100 -BGJ C13 N7 SINGLE n 1.469 0.0100 1.469 0.0100 -BGJ C12 C13 SINGLE n 1.511 0.0100 1.511 0.0100 -BGJ C9 N7 SINGLE n 1.469 0.0100 1.469 0.0100 -BGJ C9 C10 SINGLE n 1.511 0.0100 1.511 0.0100 -BGJ C12 N11 SINGLE n 1.469 0.0137 1.469 0.0137 -BGJ C10 N11 SINGLE n 1.469 0.0137 1.469 0.0137 -BGJ C20 N11 SINGLE n 1.469 0.0100 1.469 0.0100 -BGJ C20 C22 SINGLE n 1.520 0.0116 1.520 0.0116 -BGJ C22 C24 SINGLE n 1.517 0.0147 1.517 0.0147 -BGJ C24 N26 SINGLE n 1.460 0.0100 1.460 0.0100 -BGJ N26 N28 SINGLE y 1.355 0.0102 1.355 0.0102 -BGJ C29 N28 DOUBLE y 1.339 0.0100 1.339 0.0100 -BGJ C48 C49 DOUBLE y 1.382 0.0100 1.382 0.0100 -BGJ C49 C50 SINGLE y 1.380 0.0128 1.380 0.0128 -BGJ C46 C48 SINGLE y 1.390 0.0100 1.390 0.0100 -BGJ C31 N26 SINGLE y 1.357 0.0100 1.357 0.0100 -BGJ C50 CL59 SINGLE n 1.739 0.0102 1.739 0.0102 -BGJ C50 C51 DOUBLE y 1.397 0.0142 1.397 0.0142 -BGJ C29 C46 SINGLE n 1.476 0.0100 1.476 0.0100 -BGJ C46 C52 DOUBLE y 1.391 0.0100 1.391 0.0100 -BGJ C29 C30 SINGLE y 1.411 0.0100 1.411 0.0100 -BGJ C51 C52 SINGLE y 1.394 0.0100 1.394 0.0100 -BGJ C51 C61 SINGLE n 1.437 0.0100 1.437 0.0100 -BGJ C61 C63 TRIPLE n 1.196 0.0181 1.196 0.0181 -BGJ C30 C31 DOUBLE y 1.361 0.0105 1.361 0.0105 -BGJ C31 C37 SINGLE n 1.487 0.0100 1.487 0.0100 -BGJ C70 C71 DOUBLE y 1.369 0.0100 1.369 0.0100 -BGJ C65 C71 SINGLE y 1.393 0.0105 1.393 0.0105 -BGJ C63 C65 SINGLE n 1.437 0.0100 1.437 0.0100 -BGJ C30 C40 SINGLE n 1.491 0.0152 1.491 0.0152 -BGJ C69 C70 SINGLE y 1.386 0.0100 1.386 0.0100 -BGJ C65 C67 DOUBLE y 1.393 0.0105 1.393 0.0105 -BGJ C37 C38 SINGLE n 1.516 0.0115 1.516 0.0115 -BGJ C88 CL97 SINGLE n 1.741 0.0100 1.741 0.0100 -BGJ C69 C78 SINGLE n 1.509 0.0100 1.509 0.0100 -BGJ C68 C69 DOUBLE y 1.386 0.0100 1.386 0.0100 -BGJ C67 C68 SINGLE y 1.383 0.0100 1.383 0.0100 -BGJ C40 N39 SINGLE n 1.468 0.0116 1.468 0.0116 -BGJ C88 C89 DOUBLE y 1.373 0.0107 1.373 0.0107 -BGJ C87 C88 SINGLE y 1.373 0.0107 1.373 0.0107 -BGJ C78 N80 SINGLE n 1.463 0.0100 1.463 0.0100 -BGJ C89 C90 SINGLE y 1.380 0.0199 1.380 0.0199 -BGJ C38 N39 SINGLE n 1.466 0.0113 1.466 0.0113 -BGJ C86 C87 DOUBLE y 1.380 0.0199 1.380 0.0199 -BGJ N39 S99 SINGLE n 1.635 0.0101 1.635 0.0101 -BGJ C84 C90 DOUBLE y 1.386 0.0100 1.386 0.0100 -BGJ C84 C86 SINGLE y 1.386 0.0100 1.386 0.0100 -BGJ C82 C84 SINGLE n 1.509 0.0100 1.509 0.0100 -BGJ C82 N80 SINGLE n 1.463 0.0100 1.463 0.0100 -BGJ O15 S99 DOUBLE n 1.428 0.0100 1.428 0.0100 -BGJ O13 S99 DOUBLE n 1.428 0.0100 1.428 0.0100 -BGJ C91 S99 SINGLE n 1.751 0.0100 1.751 0.0100 -BGJ C1 H1 SINGLE n 1.089 0.0100 0.990 0.0100 -BGJ C1 H2 SINGLE n 1.089 0.0100 0.990 0.0100 -BGJ C2 H3 SINGLE n 1.089 0.0100 0.987 0.0159 -BGJ C3 H4 SINGLE n 1.089 0.0100 0.990 0.0100 -BGJ C3 H5 SINGLE n 1.089 0.0100 0.990 0.0100 -BGJ C9 H6 SINGLE n 1.089 0.0100 0.980 0.0157 -BGJ C9 H7 SINGLE n 1.089 0.0100 0.980 0.0157 -BGJ C12 H8 SINGLE n 1.089 0.0100 0.978 0.0109 -BGJ C12 H9 SINGLE n 1.089 0.0100 0.978 0.0109 -BGJ C13 H10 SINGLE n 1.089 0.0100 0.980 0.0157 -BGJ C13 H11 SINGLE n 1.089 0.0100 0.980 0.0157 -BGJ C20 H12 SINGLE n 1.089 0.0100 0.977 0.0152 -BGJ C20 H13 SINGLE n 1.089 0.0100 0.977 0.0152 -BGJ C22 H14 SINGLE n 1.089 0.0100 0.981 0.0160 -BGJ C22 H15 SINGLE n 1.089 0.0100 0.981 0.0160 -BGJ C10 H16 SINGLE n 1.089 0.0100 0.978 0.0109 -BGJ C10 H17 SINGLE n 1.089 0.0100 0.978 0.0109 -BGJ C24 H18 SINGLE n 1.089 0.0100 0.978 0.0180 -BGJ C24 H19 SINGLE n 1.089 0.0100 0.978 0.0180 -BGJ C37 H20 SINGLE n 1.089 0.0100 0.971 0.0200 -BGJ C37 H21 SINGLE n 1.089 0.0100 0.971 0.0200 -BGJ C38 H22 SINGLE n 1.089 0.0100 0.970 0.0100 -BGJ C38 H23 SINGLE n 1.089 0.0100 0.970 0.0100 -BGJ C40 H24 SINGLE n 1.089 0.0100 0.980 0.0174 -BGJ C40 H25 SINGLE n 1.089 0.0100 0.980 0.0174 -BGJ C48 H26 SINGLE n 1.082 0.0130 0.937 0.0116 -BGJ C49 H27 SINGLE n 1.082 0.0130 0.939 0.0155 -BGJ C52 H28 SINGLE n 1.082 0.0130 0.932 0.0100 -BGJ C67 H29 SINGLE n 1.082 0.0130 0.941 0.0168 -BGJ C68 H30 SINGLE n 1.082 0.0130 0.943 0.0173 -BGJ C70 H31 SINGLE n 1.082 0.0130 0.943 0.0173 -BGJ C71 H32 SINGLE n 1.082 0.0130 0.941 0.0168 -BGJ C78 H33 SINGLE n 1.089 0.0100 0.981 0.0172 -BGJ C78 H34 SINGLE n 1.089 0.0100 0.981 0.0172 -BGJ C82 H35 SINGLE n 1.089 0.0100 0.981 0.0172 -BGJ C82 H36 SINGLE n 1.089 0.0100 0.981 0.0172 -BGJ C86 H37 SINGLE n 1.082 0.0130 0.943 0.0173 -BGJ C87 H38 SINGLE n 1.082 0.0130 0.939 0.0176 -BGJ C89 H39 SINGLE n 1.082 0.0130 0.939 0.0176 -BGJ C90 H40 SINGLE n 1.082 0.0130 0.943 0.0173 -BGJ C91 H41 SINGLE n 1.089 0.0100 0.967 0.0126 -BGJ C91 H42 SINGLE n 1.089 0.0100 0.967 0.0126 -BGJ C91 H43 SINGLE n 1.089 0.0100 0.967 0.0126 -BGJ N80 H46 SINGLE n 1.036 0.0160 0.903 0.0200 +BGJ C1 C3 SINGLE n 1.502 0.0100 1.502 0.0100 +BGJ C2 C3 SINGLE n 1.496 0.0108 1.496 0.0108 +BGJ C1 C2 SINGLE n 1.496 0.0108 1.496 0.0108 +BGJ C2 N7 SINGLE n 1.441 0.0100 1.441 0.0100 +BGJ C13 N7 SINGLE n 1.469 0.0100 1.469 0.0100 +BGJ C12 C13 SINGLE n 1.512 0.0100 1.512 0.0100 +BGJ C9 N7 SINGLE n 1.469 0.0100 1.469 0.0100 +BGJ C9 C10 SINGLE n 1.512 0.0100 1.512 0.0100 +BGJ C12 N11 SINGLE n 1.468 0.0110 1.468 0.0110 +BGJ C10 N11 SINGLE n 1.468 0.0110 1.468 0.0110 +BGJ C20 N11 SINGLE n 1.472 0.0176 1.472 0.0176 +BGJ C20 C22 SINGLE n 1.523 0.0144 1.523 0.0144 +BGJ C22 C24 SINGLE n 1.522 0.0100 1.522 0.0100 +BGJ C24 N26 SINGLE n 1.458 0.0117 1.458 0.0117 +BGJ N26 N28 SINGLE y 1.358 0.0146 1.358 0.0146 +BGJ C29 N28 DOUBLE y 1.340 0.0100 1.340 0.0100 +BGJ C48 C49 DOUBLE y 1.382 0.0100 1.382 0.0100 +BGJ C49 C50 SINGLE y 1.383 0.0100 1.383 0.0100 +BGJ C46 C48 SINGLE y 1.389 0.0100 1.389 0.0100 +BGJ C31 N26 SINGLE y 1.352 0.0100 1.352 0.0100 +BGJ C50 CL59 SINGLE n 1.738 0.0105 1.738 0.0105 +BGJ C50 C51 DOUBLE y 1.388 0.0172 1.388 0.0172 +BGJ C29 C46 SINGLE n 1.477 0.0100 1.477 0.0100 +BGJ C46 C52 DOUBLE y 1.392 0.0104 1.392 0.0104 +BGJ C29 C30 SINGLE y 1.402 0.0152 1.402 0.0152 +BGJ C51 C52 SINGLE y 1.386 0.0100 1.386 0.0100 +BGJ C51 C61 SINGLE n 1.435 0.0106 1.435 0.0106 +BGJ C61 C63 TRIPLE n 1.196 0.0158 1.196 0.0158 +BGJ C30 C31 DOUBLE y 1.367 0.0188 1.367 0.0188 +BGJ C31 C37 SINGLE n 1.485 0.0139 1.485 0.0139 +BGJ C70 C71 DOUBLE y 1.372 0.0100 1.372 0.0100 +BGJ C65 C71 SINGLE y 1.393 0.0121 1.393 0.0121 +BGJ C63 C65 SINGLE n 1.436 0.0111 1.436 0.0111 +BGJ C30 C40 SINGLE n 1.499 0.0100 1.499 0.0100 +BGJ C69 C70 SINGLE y 1.388 0.0100 1.388 0.0100 +BGJ C65 C67 DOUBLE y 1.393 0.0121 1.393 0.0121 +BGJ C37 C38 SINGLE n 1.519 0.0100 1.519 0.0100 +BGJ C88 CL97 SINGLE n 1.741 0.0126 1.741 0.0126 +BGJ C69 C78 SINGLE n 1.511 0.0100 1.511 0.0100 +BGJ C68 C69 DOUBLE y 1.388 0.0100 1.388 0.0100 +BGJ C67 C68 SINGLE y 1.382 0.0100 1.382 0.0100 +BGJ C40 N39 SINGLE n 1.470 0.0106 1.470 0.0106 +BGJ C88 C89 DOUBLE y 1.374 0.0120 1.374 0.0120 +BGJ C87 C88 SINGLE y 1.374 0.0120 1.374 0.0120 +BGJ C78 N80 SINGLE n 1.458 0.0100 1.458 0.0100 +BGJ C89 C90 SINGLE y 1.383 0.0100 1.383 0.0100 +BGJ C38 N39 SINGLE n 1.462 0.0136 1.462 0.0136 +BGJ C86 C87 DOUBLE y 1.383 0.0100 1.383 0.0100 +BGJ N39 S99 SINGLE n 1.632 0.0200 1.632 0.0200 +BGJ C84 C90 DOUBLE y 1.388 0.0100 1.388 0.0100 +BGJ C84 C86 SINGLE y 1.388 0.0100 1.388 0.0100 +BGJ C82 C84 SINGLE n 1.511 0.0100 1.511 0.0100 +BGJ C82 N80 SINGLE n 1.458 0.0100 1.458 0.0100 +BGJ O15 S99 DOUBLE n 1.433 0.0100 1.433 0.0100 +BGJ O13 S99 DOUBLE n 1.433 0.0100 1.433 0.0100 +BGJ C91 S99 SINGLE n 1.757 0.0100 1.757 0.0100 +BGJ C1 H1 SINGLE n 1.092 0.0100 0.990 0.0100 +BGJ C1 H2 SINGLE n 1.092 0.0100 0.990 0.0100 +BGJ C2 H3 SINGLE n 1.092 0.0100 1.000 0.0100 +BGJ C3 H4 SINGLE n 1.092 0.0100 0.990 0.0100 +BGJ C3 H5 SINGLE n 1.092 0.0100 0.990 0.0100 +BGJ C9 H6 SINGLE n 1.092 0.0100 0.985 0.0200 +BGJ C9 H7 SINGLE n 1.092 0.0100 0.985 0.0200 +BGJ C12 H8 SINGLE n 1.092 0.0100 0.975 0.0100 +BGJ C12 H9 SINGLE n 1.092 0.0100 0.975 0.0100 +BGJ C13 H10 SINGLE n 1.092 0.0100 0.985 0.0200 +BGJ C13 H11 SINGLE n 1.092 0.0100 0.985 0.0200 +BGJ C20 H12 SINGLE n 1.092 0.0100 0.978 0.0107 +BGJ C20 H13 SINGLE n 1.092 0.0100 0.978 0.0107 +BGJ C22 H14 SINGLE n 1.092 0.0100 0.983 0.0100 +BGJ C22 H15 SINGLE n 1.092 0.0100 0.983 0.0100 +BGJ C10 H16 SINGLE n 1.092 0.0100 0.975 0.0100 +BGJ C10 H17 SINGLE n 1.092 0.0100 0.975 0.0100 +BGJ C24 H18 SINGLE n 1.092 0.0100 0.979 0.0105 +BGJ C24 H19 SINGLE n 1.092 0.0100 0.979 0.0105 +BGJ C37 H20 SINGLE n 1.092 0.0100 0.972 0.0200 +BGJ C37 H21 SINGLE n 1.092 0.0100 0.972 0.0200 +BGJ C38 H22 SINGLE n 1.092 0.0100 0.980 0.0115 +BGJ C38 H23 SINGLE n 1.092 0.0100 0.980 0.0115 +BGJ C40 H24 SINGLE n 1.092 0.0100 0.980 0.0108 +BGJ C40 H25 SINGLE n 1.092 0.0100 0.980 0.0108 +BGJ C48 H26 SINGLE n 1.085 0.0150 0.937 0.0116 +BGJ C49 H27 SINGLE n 1.085 0.0150 0.939 0.0161 +BGJ C52 H28 SINGLE n 1.085 0.0150 0.937 0.0100 +BGJ C67 H29 SINGLE n 1.085 0.0150 0.943 0.0163 +BGJ C68 H30 SINGLE n 1.085 0.0150 0.944 0.0143 +BGJ C70 H31 SINGLE n 1.085 0.0150 0.944 0.0143 +BGJ C71 H32 SINGLE n 1.085 0.0150 0.943 0.0163 +BGJ C78 H33 SINGLE n 1.092 0.0100 0.983 0.0132 +BGJ C78 H34 SINGLE n 1.092 0.0100 0.983 0.0132 +BGJ C82 H35 SINGLE n 1.092 0.0100 0.983 0.0132 +BGJ C82 H36 SINGLE n 1.092 0.0100 0.983 0.0132 +BGJ C86 H37 SINGLE n 1.085 0.0150 0.944 0.0143 +BGJ C87 H38 SINGLE n 1.085 0.0150 0.939 0.0151 +BGJ C89 H39 SINGLE n 1.085 0.0150 0.939 0.0151 +BGJ C90 H40 SINGLE n 1.085 0.0150 0.944 0.0143 +BGJ C91 H41 SINGLE n 1.092 0.0100 0.970 0.0200 +BGJ C91 H42 SINGLE n 1.092 0.0100 0.970 0.0200 +BGJ C91 H43 SINGLE n 1.092 0.0100 0.970 0.0200 +BGJ N80 H46 SINGLE n 1.018 0.0520 0.868 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -232,189 +332,190 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BGJ C3 C1 C2 60.378 1.50 -BGJ C3 C1 H1 117.771 1.50 -BGJ C3 C1 H2 117.771 1.50 -BGJ C2 C1 H1 117.790 1.50 -BGJ C2 C1 H2 117.790 1.50 -BGJ H1 C1 H2 114.928 1.50 -BGJ C3 C2 C1 59.195 1.50 -BGJ C3 C2 N7 117.143 1.50 -BGJ C3 C2 H3 116.755 1.50 -BGJ C1 C2 N7 117.143 1.50 -BGJ C1 C2 H3 116.755 1.50 -BGJ N7 C2 H3 116.565 1.50 -BGJ C1 C3 C2 60.378 1.50 -BGJ C1 C3 H4 117.771 1.50 -BGJ C1 C3 H5 117.771 1.50 -BGJ C2 C3 H4 117.790 1.50 -BGJ C2 C3 H5 117.790 1.50 -BGJ H4 C3 H5 114.928 1.50 -BGJ N7 C9 C10 109.959 1.50 -BGJ N7 C9 H6 109.467 1.50 -BGJ N7 C9 H7 109.467 1.50 -BGJ C10 C9 H6 109.522 1.50 -BGJ C10 C9 H7 109.522 1.50 -BGJ H6 C9 H7 108.194 1.50 -BGJ C13 C12 N11 110.760 1.50 -BGJ C13 C12 H8 109.477 1.50 -BGJ C13 C12 H9 109.477 1.50 -BGJ N11 C12 H8 109.491 1.50 -BGJ N11 C12 H9 109.491 1.50 -BGJ H8 C12 H9 108.187 1.50 -BGJ N7 C13 C12 109.959 1.50 -BGJ N7 C13 H10 109.467 1.50 -BGJ N7 C13 H11 109.467 1.50 -BGJ C12 C13 H10 109.522 1.50 -BGJ C12 C13 H11 109.522 1.50 -BGJ H10 C13 H11 108.194 1.50 -BGJ N11 C20 C22 113.885 1.66 -BGJ N11 C20 H12 108.728 1.50 -BGJ N11 C20 H13 108.728 1.50 -BGJ C22 C20 H12 109.078 1.50 -BGJ C22 C20 H13 109.078 1.50 -BGJ H12 C20 H13 107.831 1.50 -BGJ C20 C22 C24 113.440 2.25 -BGJ C20 C22 H14 109.057 1.50 -BGJ C20 C22 H15 109.057 1.50 -BGJ C24 C22 H14 108.995 1.50 -BGJ C24 C22 H15 108.995 1.50 -BGJ H14 C22 H15 107.715 1.50 -BGJ C9 C10 N11 110.760 1.50 -BGJ C9 C10 H16 109.477 1.50 -BGJ C9 C10 H17 109.477 1.50 -BGJ N11 C10 H16 109.491 1.50 -BGJ N11 C10 H17 109.491 1.50 -BGJ H16 C10 H17 108.187 1.50 -BGJ C22 C24 N26 112.560 1.50 -BGJ C22 C24 H18 109.073 1.50 -BGJ C22 C24 H19 109.073 1.50 -BGJ N26 C24 H18 109.127 1.50 -BGJ N26 C24 H19 109.127 1.50 -BGJ H18 C24 H19 107.991 1.50 -BGJ N28 C29 C46 120.087 1.50 -BGJ N28 C29 C30 110.102 1.50 -BGJ C46 C29 C30 129.811 1.50 -BGJ C29 C30 C31 107.271 1.55 -BGJ C29 C30 C40 130.251 2.34 -BGJ C31 C30 C40 122.478 1.52 -BGJ N26 C31 C30 107.918 1.96 -BGJ N26 C31 C37 126.655 1.77 -BGJ C30 C31 C37 125.427 1.68 -BGJ C31 C37 C38 107.976 1.50 -BGJ C31 C37 H20 110.082 1.50 -BGJ C31 C37 H21 110.082 1.50 -BGJ C38 C37 H20 109.463 1.50 -BGJ C38 C37 H21 109.463 1.50 -BGJ H20 C37 H21 108.255 1.50 -BGJ C37 C38 N39 110.691 1.50 -BGJ C37 C38 H22 109.417 1.50 -BGJ C37 C38 H23 109.417 1.50 -BGJ N39 C38 H22 109.668 1.50 -BGJ N39 C38 H23 109.668 1.50 -BGJ H22 C38 H23 108.200 1.50 -BGJ C30 C40 N39 108.451 1.50 -BGJ C30 C40 H24 110.691 1.50 -BGJ C30 C40 H25 110.691 1.50 -BGJ N39 C40 H24 109.928 1.50 -BGJ N39 C40 H25 109.928 1.50 -BGJ H24 C40 H25 108.071 1.50 -BGJ C48 C46 C29 120.452 1.50 -BGJ C48 C46 C52 119.043 1.50 -BGJ C29 C46 C52 120.505 1.50 -BGJ C49 C48 C46 120.698 1.50 -BGJ C49 C48 H26 119.573 1.50 -BGJ C46 C48 H26 119.729 1.50 -BGJ C48 C49 C50 119.607 1.50 -BGJ C48 C49 H27 120.280 1.50 -BGJ C50 C49 H27 120.114 1.50 -BGJ C49 C50 CL59 119.268 1.50 -BGJ C49 C50 C51 120.219 1.50 -BGJ CL59 C50 C51 120.513 1.50 -BGJ C50 C51 C52 120.148 1.50 -BGJ C50 C51 C61 119.925 1.50 -BGJ C52 C51 C61 119.926 1.50 -BGJ C46 C52 C51 120.285 1.50 -BGJ C46 C52 H28 119.774 1.50 -BGJ C51 C52 H28 119.941 1.50 -BGJ C51 C61 C63 180.000 3.00 -BGJ C61 C63 C65 177.489 1.61 -BGJ C71 C65 C63 120.766 1.50 -BGJ C71 C65 C67 118.467 1.50 -BGJ C63 C65 C67 120.766 1.50 -BGJ C65 C67 C68 120.688 1.50 -BGJ C65 C67 H29 119.707 1.50 -BGJ C68 C67 H29 119.605 1.50 -BGJ C69 C68 C67 120.866 1.50 -BGJ C69 C68 H30 119.548 1.50 -BGJ C67 C68 H30 119.576 1.50 -BGJ C70 C69 C78 120.778 1.50 -BGJ C70 C69 C68 118.443 1.50 -BGJ C78 C69 C68 120.778 1.50 -BGJ C71 C70 C69 120.866 1.50 -BGJ C71 C70 H31 119.576 1.50 -BGJ C69 C70 H31 119.548 1.50 -BGJ C70 C71 C65 120.688 1.50 -BGJ C70 C71 H32 119.605 1.50 -BGJ C65 C71 H32 119.707 1.50 -BGJ C69 C78 N80 112.898 1.76 -BGJ C69 C78 H33 109.073 1.50 -BGJ C69 C78 H34 109.073 1.50 -BGJ N80 C78 H33 109.207 1.50 -BGJ N80 C78 H34 109.207 1.50 -BGJ H33 C78 H34 107.860 1.50 -BGJ C84 C82 N80 112.898 1.76 -BGJ C84 C82 H35 109.073 1.50 -BGJ C84 C82 H36 109.073 1.50 -BGJ N80 C82 H35 109.207 1.50 -BGJ N80 C82 H36 109.207 1.50 -BGJ H35 C82 H36 107.860 1.50 -BGJ C90 C84 C86 118.437 1.50 -BGJ C90 C84 C82 120.782 1.50 -BGJ C86 C84 C82 120.782 1.50 -BGJ C87 C86 C84 121.093 1.50 -BGJ C87 C86 H37 119.404 1.50 -BGJ C84 C86 H37 119.503 1.50 -BGJ C88 C87 C86 119.052 1.50 -BGJ C88 C87 H38 120.446 1.50 -BGJ C86 C87 H38 120.502 1.50 -BGJ CL97 C88 C89 119.363 1.50 -BGJ CL97 C88 C87 119.363 1.50 -BGJ C89 C88 C87 121.273 1.50 -BGJ C88 C89 C90 119.052 1.50 -BGJ C88 C89 H39 120.446 1.50 -BGJ C90 C89 H39 120.502 1.50 -BGJ C89 C90 C84 121.093 1.50 -BGJ C89 C90 H40 119.404 1.50 -BGJ C84 C90 H40 119.503 1.50 -BGJ S99 C91 H41 109.337 1.50 -BGJ S99 C91 H42 109.337 1.50 -BGJ S99 C91 H43 109.337 1.50 -BGJ H41 C91 H42 109.719 1.50 -BGJ H41 C91 H43 109.719 1.50 -BGJ H42 C91 H43 109.719 1.50 -BGJ C12 N11 C10 108.582 1.50 -BGJ C12 N11 C20 110.623 1.50 -BGJ C10 N11 C20 110.623 1.50 -BGJ C24 N26 N28 122.294 1.60 -BGJ C24 N26 C31 129.285 1.82 -BGJ N28 N26 C31 108.420 1.50 -BGJ N26 N28 C29 106.288 1.50 -BGJ C40 N39 C38 111.118 1.85 -BGJ C40 N39 S99 117.823 2.12 -BGJ C38 N39 S99 117.111 2.28 -BGJ C2 N7 C13 111.362 1.67 -BGJ C2 N7 C9 111.362 1.67 -BGJ C13 N7 C9 109.822 1.50 -BGJ C78 N80 C82 112.488 1.50 -BGJ C78 N80 H46 110.589 3.00 -BGJ C82 N80 H46 110.589 3.00 -BGJ N39 S99 O15 106.878 1.50 -BGJ N39 S99 O13 106.878 1.50 -BGJ N39 S99 C91 107.070 1.78 -BGJ O15 S99 O13 118.311 1.50 -BGJ O15 S99 C91 108.236 1.50 -BGJ O13 S99 C91 108.236 1.50 +BGJ C3 C1 C2 60.392 1.50 +BGJ C3 C1 H1 117.773 1.50 +BGJ C3 C1 H2 117.773 1.50 +BGJ C2 C1 H1 117.789 1.50 +BGJ C2 C1 H2 117.789 1.50 +BGJ H1 C1 H2 114.940 1.50 +BGJ C3 C2 C1 60.361 1.50 +BGJ C3 C2 N7 117.206 1.50 +BGJ C3 C2 H3 116.102 1.50 +BGJ C1 C2 N7 117.206 1.50 +BGJ C1 C2 H3 116.102 1.50 +BGJ N7 C2 H3 116.128 1.59 +BGJ C1 C3 C2 60.392 1.50 +BGJ C1 C3 H4 117.773 1.50 +BGJ C1 C3 H5 117.773 1.50 +BGJ C2 C3 H4 117.789 1.50 +BGJ C2 C3 H5 117.789 1.50 +BGJ H4 C3 H5 114.940 1.50 +BGJ N7 C9 C10 110.138 1.50 +BGJ N7 C9 H6 109.651 1.50 +BGJ N7 C9 H7 109.651 1.50 +BGJ C10 C9 H6 109.539 1.50 +BGJ C10 C9 H7 109.539 1.50 +BGJ H6 C9 H7 108.161 1.50 +BGJ C13 C12 N11 110.832 1.50 +BGJ C13 C12 H8 109.491 1.50 +BGJ C13 C12 H9 109.491 1.50 +BGJ N11 C12 H8 109.441 1.50 +BGJ N11 C12 H9 109.441 1.50 +BGJ H8 C12 H9 108.210 1.50 +BGJ N7 C13 C12 110.138 1.50 +BGJ N7 C13 H10 109.651 1.50 +BGJ N7 C13 H11 109.651 1.50 +BGJ C12 C13 H10 109.539 1.50 +BGJ C12 C13 H11 109.539 1.50 +BGJ H10 C13 H11 108.161 1.50 +BGJ N11 C20 C22 113.460 2.50 +BGJ N11 C20 H12 108.786 1.50 +BGJ N11 C20 H13 108.786 1.50 +BGJ C22 C20 H12 108.960 1.50 +BGJ C22 C20 H13 108.960 1.50 +BGJ H12 C20 H13 107.914 1.50 +BGJ C20 C22 C24 113.912 3.00 +BGJ C20 C22 H14 111.019 3.00 +BGJ C20 C22 H15 111.019 3.00 +BGJ C24 C22 H14 108.998 1.50 +BGJ C24 C22 H15 108.998 1.50 +BGJ H14 C22 H15 108.301 1.50 +BGJ C9 C10 N11 110.832 1.50 +BGJ C9 C10 H16 109.491 1.50 +BGJ C9 C10 H17 109.491 1.50 +BGJ N11 C10 H16 109.441 1.50 +BGJ N11 C10 H17 109.441 1.50 +BGJ H16 C10 H17 108.210 1.50 +BGJ C22 C24 N26 112.423 1.57 +BGJ C22 C24 H18 109.107 1.50 +BGJ C22 C24 H19 109.107 1.50 +BGJ N26 C24 H18 109.148 1.50 +BGJ N26 C24 H19 109.148 1.50 +BGJ H18 C24 H19 107.982 1.50 +BGJ N28 C29 C46 119.825 1.50 +BGJ N28 C29 C30 109.666 1.50 +BGJ C46 C29 C30 130.508 1.50 +BGJ C29 C30 C31 107.566 3.00 +BGJ C29 C30 C40 131.609 3.00 +BGJ C31 C30 C40 120.825 1.50 +BGJ N26 C31 C30 106.711 1.50 +BGJ N26 C31 C37 127.291 1.50 +BGJ C30 C31 C37 125.998 1.50 +BGJ C31 C37 C38 107.632 1.50 +BGJ C31 C37 H20 109.770 1.50 +BGJ C31 C37 H21 109.770 1.50 +BGJ C38 C37 H20 110.075 1.50 +BGJ C38 C37 H21 110.075 1.50 +BGJ H20 C37 H21 108.416 1.50 +BGJ C37 C38 N39 110.984 3.00 +BGJ C37 C38 H22 109.252 1.50 +BGJ C37 C38 H23 109.252 1.50 +BGJ N39 C38 H22 109.688 1.50 +BGJ N39 C38 H23 109.688 1.50 +BGJ H22 C38 H23 108.071 1.50 +BGJ C30 C40 N39 108.303 1.50 +BGJ C30 C40 H24 109.958 1.50 +BGJ C30 C40 H25 109.958 1.50 +BGJ N39 C40 H24 110.131 1.50 +BGJ N39 C40 H25 110.131 1.50 +BGJ H24 C40 H25 108.414 1.50 +BGJ C48 C46 C29 120.495 1.50 +BGJ C48 C46 C52 118.984 1.50 +BGJ C29 C46 C52 120.521 1.50 +BGJ C49 C48 C46 120.730 1.50 +BGJ C49 C48 H26 119.559 1.50 +BGJ C46 C48 H26 119.711 1.50 +BGJ C48 C49 C50 119.603 1.50 +BGJ C48 C49 H27 120.283 1.50 +BGJ C50 C49 H27 120.113 1.50 +BGJ C49 C50 CL59 119.230 1.50 +BGJ C49 C50 C51 120.194 1.61 +BGJ CL59 C50 C51 120.576 1.50 +BGJ C50 C51 C52 119.462 1.50 +BGJ C50 C51 C61 120.677 1.50 +BGJ C52 C51 C61 119.860 1.67 +BGJ C46 C52 C51 121.027 1.50 +BGJ C46 C52 H28 119.390 1.50 +BGJ C51 C52 H28 119.583 1.50 +BGJ C51 C61 C63 180.000 3.00 +BGJ C61 C63 C65 180.000 3.00 +BGJ C71 C65 C63 120.717 1.50 +BGJ C71 C65 C67 118.566 1.50 +BGJ C63 C65 C67 120.717 1.50 +BGJ C65 C67 C68 120.653 1.50 +BGJ C65 C67 H29 119.718 1.50 +BGJ C68 C67 H29 119.629 1.50 +BGJ C69 C68 C67 120.836 1.50 +BGJ C69 C68 H30 119.564 1.50 +BGJ C67 C68 H30 119.591 1.50 +BGJ C70 C69 C78 120.762 1.67 +BGJ C70 C69 C68 118.475 1.50 +BGJ C78 C69 C68 120.762 1.67 +BGJ C71 C70 C69 120.836 1.50 +BGJ C71 C70 H31 119.591 1.50 +BGJ C69 C70 H31 119.564 1.50 +BGJ C70 C71 C65 120.653 1.50 +BGJ C70 C71 H32 119.629 1.50 +BGJ C65 C71 H32 119.718 1.50 +BGJ C69 C78 N80 113.049 3.00 +BGJ C69 C78 H33 109.042 1.50 +BGJ C69 C78 H34 109.042 1.50 +BGJ N80 C78 H33 109.040 1.50 +BGJ N80 C78 H34 109.040 1.50 +BGJ H33 C78 H34 107.905 1.50 +BGJ C84 C82 N80 113.049 3.00 +BGJ C84 C82 H35 109.042 1.50 +BGJ C84 C82 H36 109.042 1.50 +BGJ N80 C82 H35 109.040 1.50 +BGJ N80 C82 H36 109.040 1.50 +BGJ H35 C82 H36 107.905 1.50 +BGJ C90 C84 C86 118.483 1.50 +BGJ C90 C84 C82 120.758 1.67 +BGJ C86 C84 C82 120.758 1.67 +BGJ C87 C86 C84 121.009 1.50 +BGJ C87 C86 H37 119.443 1.50 +BGJ C84 C86 H37 119.548 1.50 +BGJ C88 C87 C86 119.099 1.50 +BGJ C88 C87 H38 120.439 1.50 +BGJ C86 C87 H38 120.462 1.50 +BGJ CL97 C88 C89 119.350 1.50 +BGJ CL97 C88 C87 119.350 1.50 +BGJ C89 C88 C87 121.300 1.50 +BGJ C88 C89 C90 119.099 1.50 +BGJ C88 C89 H39 120.439 1.50 +BGJ C90 C89 H39 120.462 1.50 +BGJ C89 C90 C84 121.009 1.50 +BGJ C89 C90 H40 119.443 1.50 +BGJ C84 C90 H40 119.548 1.50 +BGJ S99 C91 H41 109.393 1.50 +BGJ S99 C91 H42 109.393 1.50 +BGJ S99 C91 H43 109.393 1.50 +BGJ H41 C91 H42 109.613 1.50 +BGJ H41 C91 H43 109.613 1.50 +BGJ H42 C91 H43 109.613 1.50 +BGJ C12 N11 C10 108.598 1.50 +BGJ C12 N11 C20 110.538 1.97 +BGJ C10 N11 C20 110.538 1.97 +BGJ C24 N26 N28 121.166 1.50 +BGJ C24 N26 C31 128.054 2.96 +BGJ N28 N26 C31 110.779 1.50 +BGJ N26 N28 C29 105.277 1.50 +BGJ C40 N39 C38 114.365 1.50 +BGJ C40 N39 S99 117.287 3.00 +BGJ C38 N39 S99 116.527 3.00 +BGJ C2 N7 C13 111.501 1.50 +BGJ C2 N7 C9 111.501 1.50 +BGJ C13 N7 C9 110.032 2.37 +BGJ C78 N80 C82 111.984 1.50 +BGJ C78 N80 H46 111.494 3.00 +BGJ C82 N80 H46 111.494 3.00 +BGJ N39 S99 O15 107.358 2.11 +BGJ N39 S99 O13 107.358 2.11 +BGJ N39 S99 C91 106.834 3.00 +BGJ O15 S99 O13 118.411 1.50 +BGJ O15 S99 C91 108.401 1.50 +BGJ O13 S99 C91 108.401 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -425,55 +526,53 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BGJ const_80 C46 C29 C30 C40 0.000 10.0 2 -BGJ const_74 C48 C46 C52 H28 180.000 10.0 2 -BGJ const_sp2_sp2_4 C24 N26 N28 C29 180.000 5.0 2 -BGJ const_11 C40 C30 C31 N26 180.000 10.0 2 -BGJ const_81 C71 C65 C67 C68 0.000 10.0 2 -BGJ sp2_sp3_6 N26 C31 C37 H21 60.000 10.0 6 -BGJ const_sp2_sp2_8 C37 C31 N26 C24 0.000 5.0 2 -BGJ sp3_sp3_54 C31 C37 C38 H23 -60.000 10.0 3 -BGJ sp3_sp3_64 H22 C38 N39 S99 -60.000 10.0 3 -BGJ sp3_sp3_70 H24 C40 N39 S99 60.000 10.0 3 -BGJ const_17 C46 C48 C49 C50 0.000 10.0 2 -BGJ const_76 C29 C46 C52 H28 0.000 10.0 2 -BGJ const_19 H26 C48 C49 C50 180.000 10.0 2 -BGJ const_24 H27 C49 C50 CL59 0.000 10.0 2 -BGJ const_30 C50 C51 C52 H28 180.000 10.0 2 -BGJ sp3_sp3_88 N11 C10 C9 N7 180.000 10.0 3 -BGJ const_33 C67 C65 C71 C70 0.000 10.0 2 -BGJ other_tor_4 C61 C63 C65 C71 90.000 10.0 1 -BGJ sp2_sp3_13 C31 C30 C40 N39 0.000 10.0 6 -BGJ sp2_sp3_14 C31 C30 C40 H24 120.000 10.0 6 -BGJ sp2_sp3_20 C70 C69 C78 N80 -90.000 10.0 6 -BGJ const_37 C69 C70 C71 C65 0.000 10.0 2 -BGJ const_51 H29 C67 C68 C69 180.000 10.0 2 -BGJ const_48 H30 C68 C69 C78 0.000 10.0 2 -BGJ const_45 C67 C68 C69 C70 0.000 10.0 2 -BGJ sp2_sp3_23 C68 C69 C78 N80 90.000 10.0 6 -BGJ const_39 H31 C70 C71 C65 180.000 10.0 2 -BGJ sp3_sp3_124 H33 C78 N80 H46 180.000 10.0 3 -BGJ sp2_sp3_29 C86 C84 C82 N80 90.000 10.0 6 -BGJ sp3_sp3_137 H36 C82 N80 H46 -60.000 10.0 3 -BGJ sp2_sp3_26 C90 C84 C82 N80 -90.000 10.0 6 -BGJ const_57 C88 C89 C90 C84 0.000 10.0 2 -BGJ const_71 H37 C86 C87 C88 180.000 10.0 2 -BGJ const_68 H38 C87 C88 CL97 0.000 10.0 2 -BGJ const_65 C86 C87 C88 C89 0.000 10.0 2 -BGJ const_59 H39 C89 C90 C84 180.000 10.0 2 -BGJ sp3_sp3_142 H42 C91 S99 O15 60.000 10.0 3 -BGJ sp3_sp3_2 C10 C9 N7 C2 180.000 10.0 3 -BGJ sp3_sp3_91 H16 C10 C9 N7 60.000 10.0 3 -BGJ const_sp2_sp2_6 C30 C31 N26 C24 180.000 5.0 2 -BGJ sp3_sp3_131 C38 N39 S99 O15 180.000 10.0 3 -BGJ sp3_sp3_23 C13 C12 N11 C20 60.000 10.0 3 -BGJ sp3_sp3_13 N11 C12 C13 N7 60.000 10.0 3 -BGJ sp3_sp3_8 C12 C13 N7 C2 60.000 10.0 3 -BGJ sp3_sp3_101 H13 C20 N11 C10 -60.000 10.0 3 -BGJ sp3_sp3_106 H12 C20 C22 C24 60.000 10.0 3 -BGJ sp3_sp3_115 H14 C22 C24 N26 60.000 10.0 3 -BGJ sp3_sp3_29 C9 C10 N11 C20 180.000 10.0 3 -BGJ sp2_sp3_11 C31 N26 C24 C22 90.000 10.0 6 +BGJ const_0 N28 C29 C30 C40 180.000 0.0 1 +BGJ sp2_sp2_1 N28 C29 C46 C52 180.000 5.0 2 +BGJ const_1 C46 C29 N28 N26 180.000 0.0 1 +BGJ const_2 C29 C30 C31 N26 0.000 0.0 1 +BGJ sp2_sp3_1 C29 C30 C40 H24 -60.000 20.0 6 +BGJ sp2_sp3_2 N26 C31 C37 C38 180.000 20.0 6 +BGJ const_3 C30 C31 N26 C24 180.000 0.0 1 +BGJ sp3_sp3_1 C31 C37 C38 N39 60.000 10.0 3 +BGJ sp3_sp3_2 C37 C38 N39 S99 60.000 10.0 3 +BGJ sp3_sp3_3 C30 C40 N39 S99 180.000 10.0 3 +BGJ const_4 C29 C46 C48 C49 180.000 0.0 1 +BGJ const_5 C48 C46 C52 H28 180.000 0.0 1 +BGJ const_6 C46 C48 C49 C50 0.000 0.0 1 +BGJ const_7 C48 C49 C50 CL59 180.000 0.0 1 +BGJ const_8 CL59 C50 C51 C61 0.000 0.0 1 +BGJ sp3_sp3_4 H3 C2 N7 C9 -60.000 10.0 3 +BGJ const_9 C61 C51 C52 C46 180.000 0.0 1 +BGJ const_10 C63 C65 C67 H29 0.000 0.0 1 +BGJ const_11 C63 C65 C71 C70 180.000 0.0 1 +BGJ const_12 C65 C67 C68 C69 0.000 0.0 1 +BGJ const_13 C67 C68 C69 C78 180.000 0.0 1 +BGJ const_14 C78 C69 C70 C71 180.000 0.0 1 +BGJ sp2_sp3_3 C70 C69 C78 H34 30.000 20.0 6 +BGJ const_15 C69 C70 C71 C65 0.000 0.0 1 +BGJ sp3_sp3_5 C69 C78 N80 H46 -60.000 10.0 3 +BGJ sp2_sp3_4 C90 C84 C82 H36 30.000 20.0 6 +BGJ sp3_sp3_6 H35 C82 N80 H46 60.000 10.0 3 +BGJ const_16 C82 C84 C86 H37 0.000 0.0 1 +BGJ const_17 C82 C84 C90 C89 180.000 0.0 1 +BGJ const_18 C84 C86 C87 C88 0.000 0.0 1 +BGJ const_19 C86 C87 C88 CL97 180.000 0.0 1 +BGJ const_20 CL97 C88 C89 C90 180.000 0.0 1 +BGJ const_21 C88 C89 C90 C84 0.000 0.0 1 +BGJ sp3_sp3_7 H41 C91 S99 O13 -60.000 10.0 3 +BGJ sp3_sp3_8 C10 C9 N7 C2 180.000 10.0 3 +BGJ sp3_sp3_9 N11 C10 C9 H6 -60.000 10.0 3 +BGJ const_22 C24 N26 N28 C29 180.000 0.0 1 +BGJ sp3_sp3_10 C40 N39 S99 C91 -60.000 10.0 3 +BGJ sp3_sp3_11 C13 C12 N11 C20 60.000 10.0 3 +BGJ sp3_sp3_12 N11 C12 C13 N7 60.000 10.0 3 +BGJ sp3_sp3_13 C12 C13 N7 C2 60.000 10.0 3 +BGJ sp3_sp3_14 H12 C20 N11 C10 60.000 10.0 3 +BGJ sp3_sp3_15 N11 C20 C22 H14 -60.000 10.0 3 +BGJ sp3_sp3_16 C20 C22 C24 H18 -60.000 10.0 3 +BGJ sp3_sp3_17 C9 C10 N11 C20 180.000 10.0 3 +BGJ sp2_sp3_5 N28 N26 C24 H19 30.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -482,81 +581,128 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -BGJ chir_1 C2 N7 C3 C1 both -BGJ chir_2 N11 C12 C10 C20 both -BGJ chir_3 N39 S99 C40 C38 positive -BGJ chir_4 N7 C2 C13 C9 both -BGJ chir_5 S99 O15 O13 N39 both -BGJ chir_6 N80 C82 C78 H46 both +BGJ chir_1 C2 N7 C3 C1 both +BGJ chir_2 N11 C12 C10 C20 both +BGJ chir_3 N39 S99 C40 C38 both +BGJ chir_4 N7 C2 C13 C9 both +BGJ chir_5 S99 O15 O13 N39 both +BGJ chir_6 N80 C82 C78 H46 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -BGJ plan-1 C24 0.020 -BGJ plan-1 C29 0.020 -BGJ plan-1 C30 0.020 -BGJ plan-1 C31 0.020 -BGJ plan-1 C37 0.020 -BGJ plan-1 C40 0.020 -BGJ plan-1 C46 0.020 -BGJ plan-1 N26 0.020 -BGJ plan-1 N28 0.020 -BGJ plan-2 C29 0.020 -BGJ plan-2 C46 0.020 -BGJ plan-2 C48 0.020 -BGJ plan-2 C49 0.020 -BGJ plan-2 C50 0.020 -BGJ plan-2 C51 0.020 -BGJ plan-2 C52 0.020 -BGJ plan-2 C61 0.020 -BGJ plan-2 CL59 0.020 -BGJ plan-2 H26 0.020 -BGJ plan-2 H27 0.020 -BGJ plan-2 H28 0.020 -BGJ plan-3 C63 0.020 -BGJ plan-3 C65 0.020 -BGJ plan-3 C67 0.020 -BGJ plan-3 C68 0.020 -BGJ plan-3 C69 0.020 -BGJ plan-3 C70 0.020 -BGJ plan-3 C71 0.020 -BGJ plan-3 C78 0.020 -BGJ plan-3 H29 0.020 -BGJ plan-3 H30 0.020 -BGJ plan-3 H31 0.020 -BGJ plan-3 H32 0.020 -BGJ plan-4 C82 0.020 -BGJ plan-4 C84 0.020 -BGJ plan-4 C86 0.020 -BGJ plan-4 C87 0.020 -BGJ plan-4 C88 0.020 -BGJ plan-4 C89 0.020 -BGJ plan-4 C90 0.020 -BGJ plan-4 CL97 0.020 -BGJ plan-4 H37 0.020 -BGJ plan-4 H38 0.020 -BGJ plan-4 H39 0.020 -BGJ plan-4 H40 0.020 +BGJ plan-1 C24 0.020 +BGJ plan-1 C29 0.020 +BGJ plan-1 C30 0.020 +BGJ plan-1 C31 0.020 +BGJ plan-1 C37 0.020 +BGJ plan-1 C40 0.020 +BGJ plan-1 C46 0.020 +BGJ plan-1 N26 0.020 +BGJ plan-1 N28 0.020 +BGJ plan-2 C29 0.020 +BGJ plan-2 C46 0.020 +BGJ plan-2 C48 0.020 +BGJ plan-2 C49 0.020 +BGJ plan-2 C50 0.020 +BGJ plan-2 C51 0.020 +BGJ plan-2 C52 0.020 +BGJ plan-2 C61 0.020 +BGJ plan-2 CL59 0.020 +BGJ plan-2 H26 0.020 +BGJ plan-2 H27 0.020 +BGJ plan-2 H28 0.020 +BGJ plan-3 C63 0.020 +BGJ plan-3 C65 0.020 +BGJ plan-3 C67 0.020 +BGJ plan-3 C68 0.020 +BGJ plan-3 C69 0.020 +BGJ plan-3 C70 0.020 +BGJ plan-3 C71 0.020 +BGJ plan-3 C78 0.020 +BGJ plan-3 H29 0.020 +BGJ plan-3 H30 0.020 +BGJ plan-3 H31 0.020 +BGJ plan-3 H32 0.020 +BGJ plan-4 C82 0.020 +BGJ plan-4 C84 0.020 +BGJ plan-4 C86 0.020 +BGJ plan-4 C87 0.020 +BGJ plan-4 C88 0.020 +BGJ plan-4 C89 0.020 +BGJ plan-4 C90 0.020 +BGJ plan-4 CL97 0.020 +BGJ plan-4 H37 0.020 +BGJ plan-4 H38 0.020 +BGJ plan-4 H39 0.020 +BGJ plan-4 H40 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +BGJ ring-1 C1 NO +BGJ ring-1 C2 NO +BGJ ring-1 C3 NO +BGJ ring-2 C29 YES +BGJ ring-2 C30 YES +BGJ ring-2 C31 YES +BGJ ring-2 N26 YES +BGJ ring-2 N28 YES +BGJ ring-3 C30 NO +BGJ ring-3 C31 NO +BGJ ring-3 C37 NO +BGJ ring-3 C38 NO +BGJ ring-3 C40 NO +BGJ ring-3 N39 NO +BGJ ring-4 C46 YES +BGJ ring-4 C48 YES +BGJ ring-4 C49 YES +BGJ ring-4 C50 YES +BGJ ring-4 C51 YES +BGJ ring-4 C52 YES +BGJ ring-5 C65 YES +BGJ ring-5 C67 YES +BGJ ring-5 C68 YES +BGJ ring-5 C69 YES +BGJ ring-5 C70 YES +BGJ ring-5 C71 YES +BGJ ring-6 C84 YES +BGJ ring-6 C86 YES +BGJ ring-6 C87 YES +BGJ ring-6 C88 YES +BGJ ring-6 C89 YES +BGJ ring-6 C90 YES +BGJ ring-7 C9 NO +BGJ ring-7 C12 NO +BGJ ring-7 C13 NO +BGJ ring-7 C10 NO +BGJ ring-7 N11 NO +BGJ ring-7 N7 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -BGJ SMILES ACDLabs 12.01 C7C(N1CCN(CC1)CCCn5c6c(c(c2cc(c(cc2)Cl)C#Cc4ccc(CNCc3ccc(cc3)Cl)cc4)n5)CN(CC6)S(C)(=O)=O)C7 -BGJ InChI InChI 1.03 InChI=1S/C39H44Cl2N6O2S/c1-50(48,49)46-20-17-38-36(28-46)39(43-47(38)19-2-18-44-21-23-45(24-22-44)35-14-15-35)33-11-16-37(41)32(25-33)10-7-29-3-5-30(6-4-29)26-42-27-31-8-12-34(40)13-9-31/h3-6,8-9,11-13,16,25,35,42H,2,14-15,17-24,26-28H2,1H3 -BGJ InChIKey InChI 1.03 HQHJSIFCCGLWGY-UHFFFAOYSA-N -BGJ SMILES_CANONICAL CACTVS 3.385 C[S](=O)(=O)N1CCc2n(CCCN3CCN(CC3)C4CC4)nc(c5ccc(Cl)c(c5)C#Cc6ccc(CNCc7ccc(Cl)cc7)cc6)c2C1 -BGJ SMILES CACTVS 3.385 C[S](=O)(=O)N1CCc2n(CCCN3CCN(CC3)C4CC4)nc(c5ccc(Cl)c(c5)C#Cc6ccc(CNCc7ccc(Cl)cc7)cc6)c2C1 -BGJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CS(=O)(=O)N1CCc2c(c(nn2CCCN3CCN(CC3)C4CC4)c5ccc(c(c5)C#Cc6ccc(cc6)CNCc7ccc(cc7)Cl)Cl)C1 -BGJ SMILES "OpenEye OEToolkits" 2.0.6 CS(=O)(=O)N1CCc2c(c(nn2CCCN3CCN(CC3)C4CC4)c5ccc(c(c5)C#Cc6ccc(cc6)CNCc7ccc(cc7)Cl)Cl)C1 +BGJ SMILES ACDLabs 12.01 "C7C(N1CCN(CC1)CCCn5c6c(c(c2cc(c(cc2)Cl)C#Cc4ccc(CNCc3ccc(cc3)Cl)cc4)n5)CN(CC6)S(C)(=O)=O)C7" +BGJ InChI InChI 1.03 "InChI=1S/C39H44Cl2N6O2S/c1-50(48,49)46-20-17-38-36(28-46)39(43-47(38)19-2-18-44-21-23-45(24-22-44)35-14-15-35)33-11-16-37(41)32(25-33)10-7-29-3-5-30(6-4-29)26-42-27-31-8-12-34(40)13-9-31/h3-6,8-9,11-13,16,25,35,42H,2,14-15,17-24,26-28H2,1H3" +BGJ InChIKey InChI 1.03 HQHJSIFCCGLWGY-UHFFFAOYSA-N +BGJ SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)N1CCc2n(CCCN3CCN(CC3)C4CC4)nc(c5ccc(Cl)c(c5)C#Cc6ccc(CNCc7ccc(Cl)cc7)cc6)c2C1" +BGJ SMILES CACTVS 3.385 "C[S](=O)(=O)N1CCc2n(CCCN3CCN(CC3)C4CC4)nc(c5ccc(Cl)c(c5)C#Cc6ccc(CNCc7ccc(Cl)cc7)cc6)c2C1" +BGJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)N1CCc2c(c(nn2CCCN3CCN(CC3)C4CC4)c5ccc(c(c5)C#Cc6ccc(cc6)CNCc7ccc(cc7)Cl)Cl)C1" +BGJ SMILES "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)N1CCc2c(c(nn2CCCN3CCN(CC3)C4CC4)c5ccc(c(c5)C#Cc6ccc(cc6)CNCc7ccc(cc7)Cl)Cl)C1" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -BGJ acedrg 243 "dictionary generator" -BGJ acedrg_database 11 "data source" -BGJ rdkit 2017.03.2 "Chemoinformatics tool" -BGJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BGJ acedrg 326 "dictionary generator" +BGJ acedrg_database 12 "data source" +BGJ rdkit 2023.03.3 "Chemoinformatics tool" +BGJ servalcat 0.4.120 'optimization tool' diff --git a/b/BH0.cif b/b/BH0.cif index c66a29ea1..5ab744cf7 100644 --- a/b/BH0.cif +++ b/b/BH0.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,179 +7,259 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BH0 BH0 3-({5-BENZYL-6-HYDROXY-2,4-BIS-(4-HYDROXY-BENZYL)-3-OXO-[1,2,4]-TRIAZEPANE-1-SULFONYL)-BENZONITRILE NON-POLYMER 73 43 . -# +BH0 BH0 "3-({5-BENZYL-6-HYDROXY-2,4-BIS-(4-HYDROXY-BENZYL)-3-OXO-[1,2,4]-TRIAZEPANE-1-SULFONYL)-BENZONITRILE" NON-POLYMER 73 43 . + data_comp_BH0 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BH0 C1 C CH1 0 14.087 22.552 5.965 -BH0 C2 C CH2 0 14.190 23.111 7.400 -BH0 C3 C CR6 0 14.435 22.041 8.440 -BH0 C4 C CR16 0 15.691 21.461 8.580 -BH0 C5 C CR16 0 15.918 20.476 9.534 -BH0 C6 C CR16 0 14.893 20.060 10.358 -BH0 C7 C CR16 0 13.642 20.625 10.232 -BH0 C8 C CR16 0 13.413 21.610 9.278 -BH0 C9 C CH1 0 14.213 23.626 4.869 -BH0 O1 O OH1 0 15.565 24.092 4.827 -BH0 C10 C CH2 0 13.272 24.807 5.037 -BH0 N1 N NT 0 11.854 24.466 4.855 -BH0 S1 S S3 0 11.261 24.233 3.307 -BH0 O2 O O 0 11.738 25.331 2.522 -BH0 N2 N N 0 11.263 23.572 5.801 -BH0 N3 N N 0 12.883 21.703 5.792 -BH0 C11 C C 0 11.616 22.189 5.974 -BH0 O3 O O 0 10.714 21.401 6.334 -BH0 C14 C CH2 0 13.117 20.280 5.464 -BH0 C15 C CH2 0 10.233 24.123 6.712 -BH0 C12 C CR6 0 9.504 24.342 3.377 -BH0 C17 C CR16 0 13.548 20.202 2.970 -BH0 C18 C CR16 0 14.368 19.969 1.872 -BH0 C19 C CR6 0 15.678 19.554 2.063 -BH0 C20 C CR16 0 16.160 19.374 3.351 -BH0 C21 C CR16 0 15.329 19.607 4.439 -BH0 C22 C CR6 0 14.016 20.033 4.268 -BH0 C23 C CR16 0 11.299 26.267 7.516 -BH0 C24 C CR16 0 11.323 27.648 7.659 -BH0 C25 C CR6 0 10.284 28.413 7.151 -BH0 C26 C CR16 0 9.229 27.792 6.500 -BH0 C27 C CR16 0 9.218 26.411 6.362 -BH0 C28 C CR6 0 10.254 25.627 6.858 -BH0 O4 O OH1 0 16.494 19.322 0.982 -BH0 O5 O OH1 0 10.301 29.780 7.292 -BH0 C31 C CR16 0 8.871 25.550 3.117 -BH0 C32 C CR16 0 8.752 23.215 3.679 -BH0 O8 O O 0 11.601 22.896 2.930 -BH0 C33 C CR6 0 7.485 25.646 3.169 -BH0 C34 C CR16 0 7.369 23.315 3.730 -BH0 C13 C CR16 0 6.731 24.519 3.476 -BH0 C16 C CSP 0 6.837 26.905 2.903 -BH0 N4 N NSP 0 6.354 27.932 2.722 -BH0 H11 H H 0 14.867 21.959 5.857 -BH0 H21 H H 0 13.365 23.589 7.625 -BH0 H22 H H 0 14.927 23.756 7.436 -BH0 H44 H H 0 16.397 21.740 8.019 -BH0 H55 H H 0 16.776 20.092 9.618 -BH0 H66 H H 0 15.047 19.392 11.006 -BH0 H77 H H 0 12.938 20.343 10.794 -BH0 H88 H H 0 12.553 21.992 9.197 -BH0 H99 H H 0 14.024 23.199 3.996 -BH0 HO3 H H 0 15.713 24.663 5.437 -BH0 H101 H H 0 13.516 25.495 4.383 -BH0 H102 H H 0 13.393 25.198 5.925 -BH0 H141 H H 0 12.258 19.840 5.289 -BH0 H142 H H 0 13.515 19.845 6.248 -BH0 H151 H H 0 10.354 23.725 7.601 -BH0 H152 H H 0 9.349 23.848 6.389 -BH0 H117 H H 0 12.660 20.481 2.829 -BH0 H118 H H 0 14.035 20.093 0.999 -BH0 H220 H H 0 17.050 19.092 3.486 -BH0 H221 H H 0 15.668 19.485 5.311 -BH0 H223 H H 0 12.011 25.755 7.863 -BH0 H224 H H 0 12.043 28.065 8.103 -BH0 H226 H H 0 8.521 28.309 6.153 -BH0 H227 H H 0 8.496 25.999 5.918 -BH0 HO2 H H 0 17.338 19.483 1.037 -BH0 HO1 H H 0 9.562 30.211 7.393 -BH0 H331 H H 0 9.375 26.313 2.912 -BH0 H332 H H 0 9.173 22.394 3.856 -BH0 H334 H H 0 6.855 22.551 3.939 -BH0 H113 H H 0 5.792 24.570 3.513 +BH0 C1 C1 C CH1 0 14.401 22.802 6.321 +BH0 C2 C2 C CH2 0 14.353 23.413 7.741 +BH0 C3 C3 C CR6 0 14.169 22.417 8.882 +BH0 C4 C4 C CR16 0 15.251 21.712 9.402 +BH0 C5 C5 C CR16 0 15.077 20.809 10.439 +BH0 C6 C6 C CR16 0 13.828 20.599 10.974 +BH0 C7 C7 C CR16 0 12.748 21.287 10.476 +BH0 C8 C8 C CR16 0 12.914 22.191 9.439 +BH0 C9 C9 C CH1 0 14.712 23.794 5.173 +BH0 O1 O1 O OH1 0 15.998 24.383 5.390 +BH0 C10 C10 C CH2 0 13.653 24.897 4.970 +BH0 N1 N1 N N30 0 12.285 24.447 4.590 +BH0 S1 S1 S S3 0 12.008 23.974 3.022 +BH0 O2 O2 O O 0 12.465 25.039 2.182 +BH0 N2 N2 N NH0 0 11.536 23.737 5.583 +BH0 N3 N3 N NH0 0 13.214 21.929 6.094 +BH0 C11 C11 C C 0 11.869 22.408 6.015 +BH0 O3 O3 O O 0 10.940 21.644 6.313 +BH0 C14 C14 C CH2 0 13.441 20.472 5.920 +BH0 C15 C15 C CH2 0 10.401 24.465 6.206 +BH0 C12 C12 C CR6 0 10.260 23.830 2.793 +BH0 C17 C17 C CR16 0 12.272 19.514 3.895 +BH0 C18 C18 C CR16 0 12.252 19.102 2.573 +BH0 C19 C19 C CR6 0 13.396 19.198 1.802 +BH0 C20 C20 C CR16 0 14.556 19.707 2.363 +BH0 C21 C21 C CR16 0 14.563 20.115 3.686 +BH0 C22 C22 C CR6 0 13.424 20.026 4.474 +BH0 C23 C23 C CR16 0 11.327 25.973 8.004 +BH0 C24 C24 C CR16 0 11.657 27.220 8.509 +BH0 C25 C25 C CR6 0 11.419 28.355 7.755 +BH0 C26 C26 C CR16 0 10.851 28.232 6.497 +BH0 C27 C27 C CR16 0 10.527 26.979 6.005 +BH0 C28 C28 C CR6 0 10.761 25.830 6.747 +BH0 O4 O4 O OH1 0 13.328 18.780 0.499 +BH0 O5 O5 O OH1 0 11.761 29.567 8.294 +BH0 C31 C31 C CR16 0 9.509 24.970 2.560 +BH0 C32 C32 C CR16 0 9.647 22.587 2.860 +BH0 O8 O8 O O 0 12.589 22.676 2.872 +BH0 C33 C33 C CR6 0 8.134 24.878 2.381 +BH0 C34 C34 C CR16 0 8.276 22.502 2.681 +BH0 C13 C13 C CR16 0 7.517 23.635 2.443 +BH0 C16 C16 C CSP 0 7.355 26.065 2.134 +BH0 N4 N4 N NSP 0 6.737 27.007 1.938 +BH0 H11 H11 H H 0 15.184 22.198 6.352 +BH0 H21 H21 H H 0 13.618 24.064 7.774 +BH0 H22 H22 H H 0 15.188 23.910 7.891 +BH0 H44 H44 H H 0 16.112 21.848 9.040 +BH0 H55 H55 H H 0 15.820 20.337 10.780 +BH0 H66 H66 H H 0 13.712 19.984 11.681 +BH0 H77 H77 H H 0 11.889 21.145 10.842 +BH0 H88 H88 H H 0 12.166 22.659 9.103 +BH0 H99 H99 H H 0 14.754 23.280 4.332 +BH0 HO3 HO3 H H 0 16.262 24.783 4.668 +BH0 H101 H101 H H 0 13.976 25.502 4.270 +BH0 H102 H102 H H 0 13.580 25.427 5.792 +BH0 H141 H141 H H 0 12.747 19.978 6.414 +BH0 H142 H142 H H 0 14.306 20.219 6.319 +BH0 H151 H151 H H 0 10.035 23.924 6.942 +BH0 H152 H152 H H 0 9.686 24.562 5.538 +BH0 H117 H117 H H 0 11.485 19.443 4.412 +BH0 H118 H118 H H 0 11.460 18.757 2.198 +BH0 H220 H220 H H 0 15.340 19.776 1.844 +BH0 H221 H221 H H 0 15.359 20.460 4.059 +BH0 H223 H223 H H 0 11.495 25.206 8.528 +BH0 H224 H224 H H 0 12.043 27.297 9.364 +BH0 H226 H226 H H 0 10.685 29.000 5.977 +BH0 H227 H227 H H 0 10.140 26.906 5.147 +BH0 HO2 HO2 H H 0 14.071 18.864 0.073 +BH0 HO1 HO1 H H 0 11.588 30.234 7.778 +BH0 H331 H331 H H 0 9.930 25.817 2.518 +BH0 H332 H332 H H 0 10.150 21.814 3.021 +BH0 H334 H334 H H 0 7.854 21.659 2.722 +BH0 H113 H113 H H 0 6.584 23.559 2.323 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BH0 C1 C(CC[6a]HH)(CCHO)(NCC)(H) +BH0 C2 C(C[6a]C[6a]2)(CCHN)(H)2 +BH0 C3 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +BH0 C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BH0 C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +BH0 C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +BH0 C7 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +BH0 C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BH0 C9 C(CCHN)(CHHN)(OH)(H) +BH0 O1 O(CCCH)(H) +BH0 C10 C(CCHO)(NNS)(H)2 +BH0 N1 N(SC[6a]OO)(CCHH)(NCC) +BH0 S1 S(C[6a]C[6a]2)(NCN)(O)2 +BH0 O2 O(SC[6a]NO) +BH0 N2 N(CC[6a]HH)(CNO)(NCS) +BH0 N3 N(CC[6a]HH)(CCCH)(CNO) +BH0 C11 C(NCC)(NCN)(O) +BH0 O3 O(CNN) +BH0 C14 C(C[6a]C[6a]2)(NCC)(H)2 +BH0 C15 C(C[6a]C[6a]2)(NCN)(H)2 +BH0 C12 C[6a](C[6a]C[6a]H)2(SNOO){1|C<2>,1|C<3>,1|H<1>} +BH0 C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +BH0 C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +BH0 C19 C[6a](C[6a]C[6a]H)2(OH){1|C<3>,2|H<1>} +BH0 C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +BH0 C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +BH0 C22 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +BH0 C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +BH0 C24 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +BH0 C25 C[6a](C[6a]C[6a]H)2(OH){1|C<3>,2|H<1>} +BH0 C26 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +BH0 C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +BH0 C28 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +BH0 O4 O(C[6a]C[6a]2)(H) +BH0 O5 O(C[6a]C[6a]2)(H) +BH0 C31 C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +BH0 C32 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +BH0 O8 O(SC[6a]NO) +BH0 C33 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|H<1>,1|S<4>} +BH0 C34 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|S<4>} +BH0 C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BH0 C16 C(C[6a]C[6a]2)(N) +BH0 N4 N(CC[6a]) +BH0 H11 H(CCCN) +BH0 H21 H(CC[6a]CH) +BH0 H22 H(CC[6a]CH) +BH0 H44 H(C[6a]C[6a]2) +BH0 H55 H(C[6a]C[6a]2) +BH0 H66 H(C[6a]C[6a]2) +BH0 H77 H(C[6a]C[6a]2) +BH0 H88 H(C[6a]C[6a]2) +BH0 H99 H(CCCO) +BH0 HO3 H(OC) +BH0 H101 H(CCHN) +BH0 H102 H(CCHN) +BH0 H141 H(CC[6a]HN) +BH0 H142 H(CC[6a]HN) +BH0 H151 H(CC[6a]HN) +BH0 H152 H(CC[6a]HN) +BH0 H117 H(C[6a]C[6a]2) +BH0 H118 H(C[6a]C[6a]2) +BH0 H220 H(C[6a]C[6a]2) +BH0 H221 H(C[6a]C[6a]2) +BH0 H223 H(C[6a]C[6a]2) +BH0 H224 H(C[6a]C[6a]2) +BH0 H226 H(C[6a]C[6a]2) +BH0 H227 H(C[6a]C[6a]2) +BH0 HO2 H(OC[6a]) +BH0 HO1 H(OC[6a]) +BH0 H331 H(C[6a]C[6a]2) +BH0 H332 H(C[6a]C[6a]2) +BH0 H334 H(C[6a]C[6a]2) +BH0 H113 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BH0 C1 C2 SINGLE n 1.539 0.0101 1.539 0.0101 -BH0 C1 C9 SINGLE n 1.538 0.0100 1.538 0.0100 -BH0 C1 N3 SINGLE n 1.476 0.0100 1.476 0.0100 -BH0 C2 C3 SINGLE n 1.512 0.0103 1.512 0.0103 -BH0 C3 C4 DOUBLE y 1.385 0.0111 1.385 0.0111 -BH0 C3 C8 SINGLE y 1.385 0.0111 1.385 0.0111 -BH0 C4 C5 SINGLE y 1.386 0.0100 1.386 0.0100 -BH0 C5 C6 DOUBLE y 1.376 0.0124 1.376 0.0124 -BH0 C6 C7 SINGLE y 1.374 0.0127 1.374 0.0127 -BH0 C7 C8 DOUBLE y 1.386 0.0100 1.386 0.0100 -BH0 C9 O1 SINGLE n 1.424 0.0199 1.424 0.0199 -BH0 C9 C10 SINGLE n 1.519 0.0100 1.519 0.0100 -BH0 C10 N1 SINGLE n 1.468 0.0100 1.468 0.0100 -BH0 N1 S1 SINGLE n 1.661 0.0155 1.661 0.0155 -BH0 N1 N2 SINGLE n 1.401 0.0200 1.401 0.0200 -BH0 S1 O2 DOUBLE n 1.431 0.0100 1.431 0.0100 -BH0 S1 C12 SINGLE n 1.759 0.0100 1.759 0.0100 -BH0 S1 O8 DOUBLE n 1.431 0.0100 1.431 0.0100 -BH0 N2 C11 SINGLE n 1.406 0.0200 1.406 0.0200 -BH0 N2 C15 SINGLE n 1.472 0.0119 1.472 0.0119 -BH0 N3 C11 SINGLE n 1.348 0.0141 1.348 0.0141 -BH0 N3 C14 SINGLE n 1.468 0.0100 1.468 0.0100 -BH0 C11 O3 DOUBLE n 1.243 0.0179 1.243 0.0179 -BH0 C14 C22 SINGLE n 1.512 0.0100 1.512 0.0100 -BH0 C15 C28 SINGLE n 1.508 0.0100 1.508 0.0100 -BH0 C12 C31 DOUBLE y 1.384 0.0100 1.384 0.0100 -BH0 C12 C32 SINGLE y 1.384 0.0100 1.384 0.0100 -BH0 C17 C18 DOUBLE y 1.385 0.0100 1.385 0.0100 -BH0 C17 C22 SINGLE y 1.387 0.0100 1.387 0.0100 -BH0 C18 C19 SINGLE y 1.383 0.0100 1.383 0.0100 -BH0 C19 C20 DOUBLE y 1.383 0.0100 1.383 0.0100 -BH0 C19 O4 SINGLE n 1.374 0.0155 1.374 0.0155 -BH0 C20 C21 SINGLE y 1.385 0.0100 1.385 0.0100 -BH0 C21 C22 DOUBLE y 1.387 0.0100 1.387 0.0100 -BH0 C23 C24 DOUBLE y 1.385 0.0100 1.385 0.0100 -BH0 C23 C28 SINGLE y 1.387 0.0100 1.387 0.0100 -BH0 C24 C25 SINGLE y 1.383 0.0100 1.383 0.0100 -BH0 C25 C26 DOUBLE y 1.383 0.0100 1.383 0.0100 -BH0 C25 O5 SINGLE n 1.374 0.0155 1.374 0.0155 -BH0 C26 C27 SINGLE y 1.385 0.0100 1.385 0.0100 -BH0 C27 C28 DOUBLE y 1.387 0.0100 1.387 0.0100 -BH0 C31 C33 SINGLE y 1.387 0.0104 1.387 0.0104 -BH0 C32 C34 DOUBLE y 1.383 0.0100 1.383 0.0100 -BH0 C33 C13 DOUBLE y 1.387 0.0100 1.387 0.0100 -BH0 C33 C16 SINGLE n 1.441 0.0104 1.441 0.0104 -BH0 C34 C13 SINGLE y 1.382 0.0100 1.382 0.0100 -BH0 C16 N4 TRIPLE n 1.149 0.0200 1.149 0.0200 -BH0 C1 H11 SINGLE n 1.089 0.0100 0.988 0.0127 -BH0 C2 H21 SINGLE n 1.089 0.0100 0.981 0.0150 -BH0 C2 H22 SINGLE n 1.089 0.0100 0.981 0.0150 -BH0 C4 H44 SINGLE n 1.082 0.0130 0.944 0.0174 -BH0 C5 H55 SINGLE n 1.082 0.0130 0.944 0.0175 -BH0 C6 H66 SINGLE n 1.082 0.0130 0.944 0.0161 -BH0 C7 H77 SINGLE n 1.082 0.0130 0.944 0.0175 -BH0 C8 H88 SINGLE n 1.082 0.0130 0.944 0.0174 -BH0 C9 H99 SINGLE n 1.089 0.0100 0.992 0.0184 -BH0 O1 HO3 SINGLE n 0.970 0.0120 0.848 0.0200 -BH0 C10 H101 SINGLE n 1.089 0.0100 0.980 0.0143 -BH0 C10 H102 SINGLE n 1.089 0.0100 0.980 0.0143 -BH0 C14 H141 SINGLE n 1.089 0.0100 0.981 0.0161 -BH0 C14 H142 SINGLE n 1.089 0.0100 0.981 0.0161 -BH0 C15 H151 SINGLE n 1.089 0.0100 0.981 0.0161 -BH0 C15 H152 SINGLE n 1.089 0.0100 0.981 0.0161 -BH0 C17 H117 SINGLE n 1.082 0.0130 0.943 0.0173 -BH0 C18 H118 SINGLE n 1.082 0.0130 0.943 0.0169 -BH0 C20 H220 SINGLE n 1.082 0.0130 0.943 0.0169 -BH0 C21 H221 SINGLE n 1.082 0.0130 0.943 0.0173 -BH0 C23 H223 SINGLE n 1.082 0.0130 0.943 0.0173 -BH0 C24 H224 SINGLE n 1.082 0.0130 0.943 0.0169 -BH0 C26 H226 SINGLE n 1.082 0.0130 0.943 0.0169 -BH0 C27 H227 SINGLE n 1.082 0.0130 0.943 0.0173 -BH0 O4 HO2 SINGLE n 0.966 0.0059 0.861 0.0200 -BH0 O5 HO1 SINGLE n 0.966 0.0059 0.861 0.0200 -BH0 C31 H331 SINGLE n 1.082 0.0130 0.938 0.0102 -BH0 C32 H332 SINGLE n 1.082 0.0130 0.940 0.0163 -BH0 C34 H334 SINGLE n 1.082 0.0130 0.944 0.0165 -BH0 C13 H113 SINGLE n 1.082 0.0130 0.941 0.0168 +BH0 C1 C2 SINGLE n 1.534 0.0108 1.534 0.0108 +BH0 C1 C9 SINGLE n 1.537 0.0100 1.537 0.0100 +BH0 C1 N3 SINGLE n 1.475 0.0100 1.475 0.0100 +BH0 C2 C3 SINGLE n 1.523 0.0100 1.523 0.0100 +BH0 C3 C4 DOUBLE y 1.390 0.0116 1.390 0.0116 +BH0 C3 C8 SINGLE y 1.390 0.0116 1.390 0.0116 +BH0 C4 C5 SINGLE y 1.386 0.0131 1.386 0.0131 +BH0 C5 C6 DOUBLE y 1.376 0.0151 1.376 0.0151 +BH0 C6 C7 SINGLE y 1.375 0.0155 1.375 0.0155 +BH0 C7 C8 DOUBLE y 1.386 0.0131 1.386 0.0131 +BH0 C9 O1 SINGLE n 1.427 0.0100 1.427 0.0100 +BH0 C9 C10 SINGLE n 1.530 0.0124 1.530 0.0124 +BH0 C10 N1 SINGLE n 1.475 0.0159 1.475 0.0159 +BH0 N1 S1 SINGLE n 1.653 0.0100 1.653 0.0100 +BH0 N1 N2 SINGLE n 1.405 0.0200 1.405 0.0200 +BH0 S1 O2 DOUBLE n 1.430 0.0100 1.430 0.0100 +BH0 S1 C12 SINGLE n 1.762 0.0125 1.762 0.0125 +BH0 S1 O8 DOUBLE n 1.430 0.0100 1.430 0.0100 +BH0 N2 C11 SINGLE n 1.400 0.0200 1.400 0.0200 +BH0 N2 C15 SINGLE n 1.471 0.0125 1.471 0.0125 +BH0 N3 C11 SINGLE n 1.376 0.0200 1.376 0.0200 +BH0 N3 C14 SINGLE n 1.472 0.0104 1.472 0.0104 +BH0 C11 O3 DOUBLE n 1.230 0.0152 1.230 0.0152 +BH0 C14 C22 SINGLE n 1.512 0.0100 1.512 0.0100 +BH0 C15 C28 SINGLE n 1.508 0.0100 1.508 0.0100 +BH0 C12 C31 DOUBLE y 1.386 0.0100 1.386 0.0100 +BH0 C12 C32 SINGLE y 1.387 0.0100 1.387 0.0100 +BH0 C17 C18 DOUBLE y 1.385 0.0100 1.385 0.0100 +BH0 C17 C22 SINGLE y 1.387 0.0112 1.387 0.0112 +BH0 C18 C19 SINGLE y 1.383 0.0100 1.383 0.0100 +BH0 C19 C20 DOUBLE y 1.383 0.0100 1.383 0.0100 +BH0 C19 O4 SINGLE n 1.365 0.0137 1.365 0.0137 +BH0 C20 C21 SINGLE y 1.385 0.0100 1.385 0.0100 +BH0 C21 C22 DOUBLE y 1.387 0.0112 1.387 0.0112 +BH0 C23 C24 DOUBLE y 1.385 0.0100 1.385 0.0100 +BH0 C23 C28 SINGLE y 1.387 0.0112 1.387 0.0112 +BH0 C24 C25 SINGLE y 1.383 0.0100 1.383 0.0100 +BH0 C25 C26 DOUBLE y 1.383 0.0100 1.383 0.0100 +BH0 C25 O5 SINGLE n 1.365 0.0137 1.365 0.0137 +BH0 C26 C27 SINGLE y 1.385 0.0100 1.385 0.0100 +BH0 C27 C28 DOUBLE y 1.387 0.0112 1.387 0.0112 +BH0 C31 C33 SINGLE y 1.390 0.0100 1.390 0.0100 +BH0 C32 C34 DOUBLE y 1.384 0.0100 1.384 0.0100 +BH0 C33 C13 DOUBLE y 1.389 0.0109 1.389 0.0109 +BH0 C33 C16 SINGLE n 1.441 0.0105 1.441 0.0105 +BH0 C34 C13 SINGLE y 1.382 0.0121 1.382 0.0121 +BH0 C16 N4 TRIPLE n 1.143 0.0104 1.143 0.0104 +BH0 C1 H11 SINGLE n 1.092 0.0100 0.990 0.0200 +BH0 C2 H21 SINGLE n 1.092 0.0100 0.983 0.0163 +BH0 C2 H22 SINGLE n 1.092 0.0100 0.983 0.0163 +BH0 C4 H44 SINGLE n 1.085 0.0150 0.944 0.0143 +BH0 C5 H55 SINGLE n 1.085 0.0150 0.944 0.0180 +BH0 C6 H66 SINGLE n 1.085 0.0150 0.944 0.0170 +BH0 C7 H77 SINGLE n 1.085 0.0150 0.944 0.0180 +BH0 C8 H88 SINGLE n 1.085 0.0150 0.944 0.0143 +BH0 C9 H99 SINGLE n 1.092 0.0100 0.988 0.0184 +BH0 O1 HO3 SINGLE n 0.972 0.0180 0.864 0.0200 +BH0 C10 H101 SINGLE n 1.092 0.0100 0.981 0.0171 +BH0 C10 H102 SINGLE n 1.092 0.0100 0.981 0.0171 +BH0 C14 H141 SINGLE n 1.092 0.0100 0.984 0.0179 +BH0 C14 H142 SINGLE n 1.092 0.0100 0.984 0.0179 +BH0 C15 H151 SINGLE n 1.092 0.0100 0.984 0.0179 +BH0 C15 H152 SINGLE n 1.092 0.0100 0.984 0.0179 +BH0 C17 H117 SINGLE n 1.085 0.0150 0.944 0.0143 +BH0 C18 H118 SINGLE n 1.085 0.0150 0.942 0.0174 +BH0 C20 H220 SINGLE n 1.085 0.0150 0.942 0.0174 +BH0 C21 H221 SINGLE n 1.085 0.0150 0.944 0.0143 +BH0 C23 H223 SINGLE n 1.085 0.0150 0.944 0.0143 +BH0 C24 H224 SINGLE n 1.085 0.0150 0.942 0.0174 +BH0 C26 H226 SINGLE n 1.085 0.0150 0.942 0.0174 +BH0 C27 H227 SINGLE n 1.085 0.0150 0.944 0.0143 +BH0 O4 HO2 SINGLE n 0.966 0.0059 0.858 0.0200 +BH0 O5 HO1 SINGLE n 0.966 0.0059 0.858 0.0200 +BH0 C31 H331 SINGLE n 1.085 0.0150 0.947 0.0200 +BH0 C32 H332 SINGLE n 1.085 0.0150 0.937 0.0168 +BH0 C34 H334 SINGLE n 1.085 0.0150 0.944 0.0172 +BH0 C13 H113 SINGLE n 1.085 0.0150 0.943 0.0163 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -188,136 +267,137 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BH0 C2 C1 C9 112.266 1.50 -BH0 C2 C1 N3 111.308 2.28 -BH0 C2 C1 H11 107.624 1.50 -BH0 C9 C1 N3 111.308 2.28 -BH0 C9 C1 H11 107.639 1.50 -BH0 N3 C1 H11 106.556 1.50 -BH0 C1 C2 C3 113.565 1.50 -BH0 C1 C2 H21 108.839 1.50 -BH0 C1 C2 H22 108.839 1.50 -BH0 C3 C2 H21 108.862 1.50 -BH0 C3 C2 H22 108.862 1.50 -BH0 H21 C2 H22 107.782 1.50 -BH0 C2 C3 C4 120.970 1.50 -BH0 C2 C3 C8 120.970 1.50 -BH0 C4 C3 C8 118.060 1.50 -BH0 C3 C4 C5 120.624 1.50 -BH0 C3 C4 H44 119.591 1.50 -BH0 C5 C4 H44 119.786 1.50 -BH0 C4 C5 C6 120.325 1.50 -BH0 C4 C5 H55 119.792 1.50 -BH0 C6 C5 H55 119.883 1.50 -BH0 C5 C6 C7 120.043 1.50 -BH0 C5 C6 H66 119.979 1.50 -BH0 C7 C6 H66 119.979 1.50 -BH0 C6 C7 C8 120.325 1.50 -BH0 C6 C7 H77 119.883 1.50 -BH0 C8 C7 H77 119.792 1.50 -BH0 C3 C8 C7 120.624 1.50 -BH0 C3 C8 H88 119.591 1.50 -BH0 C7 C8 H88 119.786 1.50 -BH0 C1 C9 O1 109.040 1.72 -BH0 C1 C9 C10 112.581 1.77 -BH0 C1 C9 H99 108.500 1.50 -BH0 O1 C9 C10 109.290 2.07 -BH0 O1 C9 H99 108.183 1.96 -BH0 C10 C9 H99 108.552 1.50 -BH0 C9 O1 HO3 109.265 3.00 -BH0 C9 C10 N1 111.883 2.59 -BH0 C9 C10 H101 109.093 1.50 -BH0 C9 C10 H102 109.093 1.50 -BH0 N1 C10 H101 108.930 1.50 -BH0 N1 C10 H102 108.930 1.50 -BH0 H101 C10 H102 107.873 1.50 -BH0 C10 N1 S1 118.416 2.52 -BH0 C10 N1 N2 112.177 3.00 -BH0 S1 N1 N2 109.471 3.00 -BH0 N1 S1 O2 106.291 1.50 -BH0 N1 S1 C12 107.250 1.79 -BH0 N1 S1 O8 106.291 1.50 -BH0 O2 S1 C12 108.033 1.50 -BH0 O2 S1 O8 120.413 1.50 -BH0 C12 S1 O8 108.033 1.50 -BH0 N1 N2 C11 122.719 2.19 -BH0 N1 N2 C15 118.384 1.70 -BH0 C11 N2 C15 118.897 1.50 -BH0 C1 N3 C11 121.066 2.83 -BH0 C1 N3 C14 117.109 2.02 -BH0 C11 N3 C14 121.826 2.13 -BH0 N2 C11 N3 117.714 3.00 -BH0 N2 C11 O3 120.768 1.50 -BH0 N3 C11 O3 121.517 1.74 -BH0 N3 C14 C22 113.064 1.52 -BH0 N3 C14 H141 108.852 1.50 -BH0 N3 C14 H142 108.852 1.50 -BH0 C22 C14 H141 108.961 1.50 -BH0 C22 C14 H142 108.961 1.50 -BH0 H141 C14 H142 107.928 1.50 -BH0 N2 C15 C28 112.930 1.50 -BH0 N2 C15 H151 108.993 1.50 -BH0 N2 C15 H152 108.993 1.50 -BH0 C28 C15 H151 109.172 1.50 -BH0 C28 C15 H152 109.172 1.50 -BH0 H151 C15 H152 107.748 1.50 -BH0 S1 C12 C31 119.597 1.50 -BH0 S1 C12 C32 119.765 1.50 -BH0 C31 C12 C32 120.638 1.50 -BH0 C18 C17 C22 121.304 1.50 -BH0 C18 C17 H117 119.233 1.50 -BH0 C22 C17 H117 119.463 1.50 -BH0 C17 C18 C19 119.766 1.50 -BH0 C17 C18 H118 120.198 1.50 -BH0 C19 C18 H118 120.036 1.50 -BH0 C18 C19 C20 119.512 1.50 -BH0 C18 C19 O4 120.244 3.00 -BH0 C20 C19 O4 120.244 3.00 -BH0 C19 C20 C21 119.766 1.50 -BH0 C19 C20 H220 120.036 1.50 -BH0 C21 C20 H220 120.198 1.50 -BH0 C20 C21 C22 121.304 1.50 -BH0 C20 C21 H221 119.233 1.50 -BH0 C22 C21 H221 119.463 1.50 -BH0 C14 C22 C17 120.826 1.50 -BH0 C14 C22 C21 120.826 1.50 -BH0 C17 C22 C21 118.348 1.50 -BH0 C24 C23 C28 121.304 1.50 -BH0 C24 C23 H223 119.233 1.50 -BH0 C28 C23 H223 119.463 1.50 -BH0 C23 C24 C25 119.766 1.50 -BH0 C23 C24 H224 120.198 1.50 -BH0 C25 C24 H224 120.036 1.50 -BH0 C24 C25 C26 119.512 1.50 -BH0 C24 C25 O5 120.244 3.00 -BH0 C26 C25 O5 120.244 3.00 -BH0 C25 C26 C27 119.766 1.50 -BH0 C25 C26 H226 120.036 1.50 -BH0 C27 C26 H226 120.198 1.50 -BH0 C26 C27 C28 121.304 1.50 -BH0 C26 C27 H227 119.233 1.50 -BH0 C28 C27 H227 119.463 1.50 -BH0 C15 C28 C23 120.826 1.50 -BH0 C15 C28 C27 120.835 1.50 -BH0 C23 C28 C27 118.348 1.50 -BH0 C19 O4 HO2 120.000 3.00 -BH0 C25 O5 HO1 120.000 3.00 -BH0 C12 C31 C33 120.797 1.50 -BH0 C12 C31 H331 119.932 1.50 -BH0 C33 C31 H331 119.271 1.50 -BH0 C12 C32 C34 119.123 1.50 -BH0 C12 C32 H332 120.448 1.50 -BH0 C34 C32 H332 120.429 1.50 -BH0 C31 C33 C13 119.564 1.50 -BH0 C31 C33 C16 120.143 1.50 -BH0 C13 C33 C16 120.293 1.50 -BH0 C32 C34 C13 120.491 1.50 -BH0 C32 C34 H334 119.699 1.50 -BH0 C13 C34 H334 119.810 1.50 -BH0 C33 C13 C34 119.387 1.50 -BH0 C33 C13 H113 120.547 1.50 -BH0 C34 C13 H113 120.066 1.50 -BH0 C33 C16 N4 177.968 1.50 +BH0 C2 C1 C9 112.011 1.83 +BH0 C2 C1 N3 111.258 3.00 +BH0 C2 C1 H11 106.266 1.50 +BH0 C9 C1 N3 111.258 3.00 +BH0 C9 C1 H11 107.561 1.50 +BH0 N3 C1 H11 106.588 1.50 +BH0 C1 C2 C3 114.859 1.67 +BH0 C1 C2 H21 108.263 1.50 +BH0 C1 C2 H22 108.263 1.50 +BH0 C3 C2 H21 108.859 1.50 +BH0 C3 C2 H22 108.859 1.50 +BH0 H21 C2 H22 107.843 2.16 +BH0 C2 C3 C4 120.965 1.50 +BH0 C2 C3 C8 120.965 1.50 +BH0 C4 C3 C8 118.071 1.50 +BH0 C3 C4 C5 120.673 1.50 +BH0 C3 C4 H44 119.564 1.50 +BH0 C5 C4 H44 119.763 1.50 +BH0 C4 C5 C6 120.297 1.50 +BH0 C4 C5 H55 119.796 1.50 +BH0 C6 C5 H55 119.907 1.50 +BH0 C5 C6 C7 119.995 1.50 +BH0 C5 C6 H66 120.000 1.50 +BH0 C7 C6 H66 120.000 1.50 +BH0 C6 C7 C8 120.297 1.50 +BH0 C6 C7 H77 119.907 1.50 +BH0 C8 C7 H77 119.796 1.50 +BH0 C3 C8 C7 120.673 1.50 +BH0 C3 C8 H88 119.564 1.50 +BH0 C7 C8 H88 119.763 1.50 +BH0 C1 C9 O1 109.134 3.00 +BH0 C1 C9 C10 110.778 1.51 +BH0 C1 C9 H99 108.357 1.68 +BH0 O1 C9 C10 109.535 3.00 +BH0 O1 C9 H99 108.262 1.50 +BH0 C10 C9 H99 108.403 3.00 +BH0 C9 O1 HO3 107.757 3.00 +BH0 C9 C10 N1 111.845 3.00 +BH0 C9 C10 H101 109.142 1.50 +BH0 C9 C10 H102 109.142 1.50 +BH0 N1 C10 H101 108.753 1.50 +BH0 N1 C10 H102 108.753 1.50 +BH0 H101 C10 H102 108.003 1.50 +BH0 C10 N1 S1 117.710 1.56 +BH0 C10 N1 N2 111.961 3.00 +BH0 S1 N1 N2 114.363 1.79 +BH0 N1 S1 O2 106.588 1.62 +BH0 N1 S1 C12 107.061 3.00 +BH0 N1 S1 O8 106.588 1.62 +BH0 O2 S1 C12 108.502 1.50 +BH0 O2 S1 O8 120.058 1.50 +BH0 C12 S1 O8 108.502 1.50 +BH0 N1 N2 C11 122.182 3.00 +BH0 N1 N2 C15 118.489 3.00 +BH0 C11 N2 C15 119.329 2.56 +BH0 C1 N3 C11 121.274 3.00 +BH0 C1 N3 C14 118.647 2.55 +BH0 C11 N3 C14 120.079 3.00 +BH0 N2 C11 N3 117.827 3.00 +BH0 N2 C11 O3 120.755 2.06 +BH0 N3 C11 O3 121.418 3.00 +BH0 N3 C14 C22 113.155 2.48 +BH0 N3 C14 H141 108.784 1.50 +BH0 N3 C14 H142 108.784 1.50 +BH0 C22 C14 H141 108.995 1.50 +BH0 C22 C14 H142 108.995 1.50 +BH0 H141 C14 H142 107.886 1.50 +BH0 N2 C15 C28 113.086 1.50 +BH0 N2 C15 H151 108.988 1.50 +BH0 N2 C15 H152 108.988 1.50 +BH0 C28 C15 H151 109.202 1.50 +BH0 C28 C15 H152 109.202 1.50 +BH0 H151 C15 H152 107.604 1.50 +BH0 S1 C12 C31 119.224 1.50 +BH0 S1 C12 C32 119.263 1.50 +BH0 C31 C12 C32 121.513 1.50 +BH0 C18 C17 C22 121.331 1.50 +BH0 C18 C17 H117 119.212 1.50 +BH0 C22 C17 H117 119.457 1.50 +BH0 C17 C18 C19 119.732 1.50 +BH0 C17 C18 H118 120.208 1.50 +BH0 C19 C18 H118 120.060 1.50 +BH0 C18 C19 C20 119.535 1.50 +BH0 C18 C19 O4 120.233 3.00 +BH0 C20 C19 O4 120.233 3.00 +BH0 C19 C20 C21 119.732 1.50 +BH0 C19 C20 H220 120.060 1.50 +BH0 C21 C20 H220 120.208 1.50 +BH0 C20 C21 C22 121.331 1.50 +BH0 C20 C21 H221 119.212 1.50 +BH0 C22 C21 H221 119.457 1.50 +BH0 C14 C22 C17 120.830 1.50 +BH0 C14 C22 C21 120.830 1.50 +BH0 C17 C22 C21 118.340 1.50 +BH0 C24 C23 C28 121.331 1.50 +BH0 C24 C23 H223 119.212 1.50 +BH0 C28 C23 H223 119.457 1.50 +BH0 C23 C24 C25 119.732 1.50 +BH0 C23 C24 H224 120.208 1.50 +BH0 C25 C24 H224 120.060 1.50 +BH0 C24 C25 C26 119.535 1.50 +BH0 C24 C25 O5 120.233 3.00 +BH0 C26 C25 O5 120.233 3.00 +BH0 C25 C26 C27 119.732 1.50 +BH0 C25 C26 H226 120.060 1.50 +BH0 C27 C26 H226 120.208 1.50 +BH0 C26 C27 C28 121.331 1.50 +BH0 C26 C27 H227 119.212 1.50 +BH0 C28 C27 H227 119.457 1.50 +BH0 C15 C28 C23 120.830 1.50 +BH0 C15 C28 C27 120.830 1.50 +BH0 C23 C28 C27 118.340 1.50 +BH0 C19 O4 HO2 109.970 3.00 +BH0 C25 O5 HO1 109.970 3.00 +BH0 C12 C31 C33 120.672 1.50 +BH0 C12 C31 H331 119.882 1.50 +BH0 C33 C31 H331 119.445 1.50 +BH0 C12 C32 C34 119.009 1.50 +BH0 C12 C32 H332 120.496 1.50 +BH0 C34 C32 H332 120.496 1.50 +BH0 C31 C33 C13 119.400 1.50 +BH0 C31 C33 C16 120.228 1.50 +BH0 C13 C33 C16 120.372 1.50 +BH0 C32 C34 C13 120.337 1.50 +BH0 C32 C34 H334 119.786 1.50 +BH0 C13 C34 H334 119.878 1.50 +BH0 C33 C13 C34 119.069 1.50 +BH0 C33 C13 H113 120.680 1.50 +BH0 C34 C13 H113 120.251 1.50 +BH0 C33 C16 N4 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -328,49 +408,49 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BH0 sp3_sp3_1 C9 C1 C2 C3 180.000 10.0 3 -BH0 sp2_sp3_1 C11 N3 C1 C2 0.000 10.0 6 -BH0 sp3_sp3_10 C2 C1 C9 O1 180.000 10.0 3 -BH0 sp3_sp3_31 C9 C10 N1 S1 180.000 10.0 3 -BH0 sp3_sp3_38 C10 N1 S1 O2 -60.000 10.0 3 -BH0 sp2_sp3_13 C11 N2 N1 C10 0.000 10.0 6 -BH0 sp2_sp3_19 C31 C12 S1 N1 30.000 10.0 6 -BH0 sp2_sp2_2 N3 C11 N2 N1 0.000 5.0 2 -BH0 sp2_sp3_24 N1 N2 C15 C28 120.000 10.0 6 -BH0 sp2_sp2_5 N2 C11 N3 C1 180.000 5.0 2 -BH0 sp2_sp3_30 C1 N3 C14 C22 120.000 10.0 6 -BH0 sp2_sp3_36 C17 C22 C14 N3 -90.000 10.0 6 -BH0 sp2_sp3_42 C23 C28 C15 N2 -90.000 10.0 6 -BH0 sp2_sp3_8 C4 C3 C2 C1 -90.000 10.0 6 -BH0 const_sp2_sp2_3 S1 C12 C31 C33 180.000 5.0 2 -BH0 const_87 S1 C12 C32 C34 180.000 10.0 2 -BH0 const_21 C22 C17 C18 C19 0.000 10.0 2 -BH0 const_90 C18 C17 C22 C14 180.000 10.0 2 -BH0 const_26 C17 C18 C19 O4 180.000 10.0 2 -BH0 const_31 O4 C19 C20 C21 180.000 10.0 2 -BH0 sp2_sp2_9 C18 C19 O4 HO2 180.000 5.0 2 -BH0 const_33 C19 C20 C21 C22 0.000 10.0 2 -BH0 const_38 C20 C21 C22 C14 180.000 10.0 2 -BH0 const_41 C28 C23 C24 C25 0.000 10.0 2 -BH0 const_94 C24 C23 C28 C15 180.000 10.0 2 -BH0 const_46 C23 C24 C25 O5 180.000 10.0 2 -BH0 const_51 O5 C25 C26 C27 180.000 10.0 2 -BH0 sp2_sp2_11 C24 C25 O5 HO1 180.000 5.0 2 -BH0 const_63 C2 C3 C4 C5 180.000 10.0 2 -BH0 const_83 C2 C3 C8 C7 180.000 10.0 2 -BH0 const_53 C25 C26 C27 C28 0.000 10.0 2 -BH0 const_58 C26 C27 C28 C15 180.000 10.0 2 -BH0 const_sp2_sp2_6 C12 C31 C33 C16 180.000 5.0 2 -BH0 const_17 C12 C32 C34 C13 0.000 10.0 2 -BH0 const_10 C34 C13 C33 C16 180.000 10.0 2 -BH0 other_tor_1 N4 C16 C33 C31 90.000 10.0 1 -BH0 const_13 C33 C13 C34 C32 0.000 10.0 2 -BH0 const_65 C3 C4 C5 C6 0.000 10.0 2 -BH0 const_69 C4 C5 C6 C7 0.000 10.0 2 -BH0 const_73 C5 C6 C7 C8 0.000 10.0 2 -BH0 const_77 C6 C7 C8 C3 0.000 10.0 2 -BH0 sp3_sp3_22 N1 C10 C9 C1 180.000 10.0 3 -BH0 sp3_sp3_19 C1 C9 O1 HO3 180.000 10.0 3 +BH0 sp3_sp3_1 C9 C1 C2 C3 180.000 10.0 3 +BH0 sp2_sp3_1 C11 N3 C1 C2 0.000 20.0 6 +BH0 sp3_sp3_2 C2 C1 C9 O1 180.000 10.0 3 +BH0 sp3_sp3_3 C9 C10 N1 S1 -60.000 10.0 3 +BH0 sp3_sp3_4 C10 N1 S1 O2 -60.000 10.0 3 +BH0 sp2_sp3_2 C11 N2 N1 C10 120.000 20.0 6 +BH0 sp2_sp3_3 C31 C12 S1 N1 30.000 20.0 6 +BH0 sp2_sp2_1 N3 C11 N2 N1 0.000 5.0 2 +BH0 sp2_sp3_4 N1 N2 C15 C28 120.000 20.0 6 +BH0 sp2_sp2_2 N2 C11 N3 C1 180.000 5.0 2 +BH0 sp2_sp3_5 C1 N3 C14 C22 120.000 20.0 6 +BH0 sp2_sp3_6 C17 C22 C14 N3 -90.000 20.0 6 +BH0 sp2_sp3_7 C23 C28 C15 N2 -90.000 20.0 6 +BH0 sp2_sp3_8 C4 C3 C2 C1 -90.000 20.0 6 +BH0 const_0 S1 C12 C31 C33 180.000 0.0 1 +BH0 const_1 S1 C12 C32 C34 180.000 0.0 1 +BH0 const_2 C22 C17 C18 C19 0.000 0.0 1 +BH0 const_3 C18 C17 C22 C14 180.000 0.0 1 +BH0 const_4 C17 C18 C19 O4 180.000 0.0 1 +BH0 const_5 O4 C19 C20 C21 180.000 0.0 1 +BH0 sp2_sp2_3 C18 C19 O4 HO2 180.000 5.0 2 +BH0 const_6 C19 C20 C21 C22 0.000 0.0 1 +BH0 const_7 C20 C21 C22 C14 180.000 0.0 1 +BH0 const_8 C28 C23 C24 C25 0.000 0.0 1 +BH0 const_9 C24 C23 C28 C15 180.000 0.0 1 +BH0 const_10 C23 C24 C25 O5 180.000 0.0 1 +BH0 const_11 O5 C25 C26 C27 180.000 0.0 1 +BH0 sp2_sp2_4 C24 C25 O5 HO1 180.000 5.0 2 +BH0 const_12 C2 C3 C4 C5 180.000 0.0 1 +BH0 const_13 C2 C3 C8 C7 180.000 0.0 1 +BH0 const_14 C25 C26 C27 C28 0.000 0.0 1 +BH0 const_15 C26 C27 C28 C15 180.000 0.0 1 +BH0 const_16 C12 C31 C33 C16 180.000 0.0 1 +BH0 const_17 C12 C32 C34 C13 0.000 0.0 1 +BH0 const_18 C34 C13 C33 C16 180.000 0.0 1 +BH0 const_19 C33 C13 C34 C32 0.000 0.0 1 +BH0 const_20 C3 C4 C5 C6 0.000 0.0 1 +BH0 const_21 C4 C5 C6 C7 0.000 0.0 1 +BH0 const_22 C5 C6 C7 C8 0.000 0.0 1 +BH0 const_23 C6 C7 C8 C3 0.000 0.0 1 +BH0 sp3_sp3_5 N1 C10 C9 C1 180.000 10.0 3 +BH0 sp3_sp3_6 C1 C9 O1 HO3 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -379,94 +459,127 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -BH0 chir_1 C1 N3 C9 C2 negative -BH0 chir_2 C9 O1 C1 C10 negative -BH0 chir_3 N1 S1 N2 C10 negative -BH0 chir_4 S1 O2 O8 N1 both +BH0 chir_1 C1 N3 C9 C2 negative +BH0 chir_2 C9 O1 C1 C10 negative +BH0 chir_3 N1 S1 N2 C10 both +BH0 chir_4 S1 O2 O8 N1 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -BH0 plan-1 C12 0.020 -BH0 plan-1 C13 0.020 -BH0 plan-1 C16 0.020 -BH0 plan-1 C31 0.020 -BH0 plan-1 C32 0.020 -BH0 plan-1 C33 0.020 -BH0 plan-1 C34 0.020 -BH0 plan-1 H113 0.020 -BH0 plan-1 H331 0.020 -BH0 plan-1 H332 0.020 -BH0 plan-1 H334 0.020 -BH0 plan-1 S1 0.020 -BH0 plan-2 C14 0.020 -BH0 plan-2 C17 0.020 -BH0 plan-2 C18 0.020 -BH0 plan-2 C19 0.020 -BH0 plan-2 C20 0.020 -BH0 plan-2 C21 0.020 -BH0 plan-2 C22 0.020 -BH0 plan-2 H117 0.020 -BH0 plan-2 H118 0.020 -BH0 plan-2 H220 0.020 -BH0 plan-2 H221 0.020 -BH0 plan-2 O4 0.020 -BH0 plan-3 C15 0.020 -BH0 plan-3 C23 0.020 -BH0 plan-3 C24 0.020 -BH0 plan-3 C25 0.020 -BH0 plan-3 C26 0.020 -BH0 plan-3 C27 0.020 -BH0 plan-3 C28 0.020 -BH0 plan-3 H223 0.020 -BH0 plan-3 H224 0.020 -BH0 plan-3 H226 0.020 -BH0 plan-3 H227 0.020 -BH0 plan-3 O5 0.020 -BH0 plan-4 C2 0.020 -BH0 plan-4 C3 0.020 -BH0 plan-4 C4 0.020 -BH0 plan-4 C5 0.020 -BH0 plan-4 C6 0.020 -BH0 plan-4 C7 0.020 -BH0 plan-4 C8 0.020 -BH0 plan-4 H44 0.020 -BH0 plan-4 H55 0.020 -BH0 plan-4 H66 0.020 -BH0 plan-4 H77 0.020 -BH0 plan-4 H88 0.020 -BH0 plan-5 C11 0.020 -BH0 plan-5 C15 0.020 -BH0 plan-5 N1 0.020 -BH0 plan-5 N2 0.020 -BH0 plan-6 C1 0.020 -BH0 plan-6 C11 0.020 -BH0 plan-6 C14 0.020 -BH0 plan-6 N3 0.020 -BH0 plan-7 C11 0.020 -BH0 plan-7 N2 0.020 -BH0 plan-7 N3 0.020 -BH0 plan-7 O3 0.020 +BH0 plan-1 C12 0.020 +BH0 plan-1 C13 0.020 +BH0 plan-1 C16 0.020 +BH0 plan-1 C31 0.020 +BH0 plan-1 C32 0.020 +BH0 plan-1 C33 0.020 +BH0 plan-1 C34 0.020 +BH0 plan-1 H113 0.020 +BH0 plan-1 H331 0.020 +BH0 plan-1 H332 0.020 +BH0 plan-1 H334 0.020 +BH0 plan-1 S1 0.020 +BH0 plan-2 C14 0.020 +BH0 plan-2 C17 0.020 +BH0 plan-2 C18 0.020 +BH0 plan-2 C19 0.020 +BH0 plan-2 C20 0.020 +BH0 plan-2 C21 0.020 +BH0 plan-2 C22 0.020 +BH0 plan-2 H117 0.020 +BH0 plan-2 H118 0.020 +BH0 plan-2 H220 0.020 +BH0 plan-2 H221 0.020 +BH0 plan-2 O4 0.020 +BH0 plan-3 C15 0.020 +BH0 plan-3 C23 0.020 +BH0 plan-3 C24 0.020 +BH0 plan-3 C25 0.020 +BH0 plan-3 C26 0.020 +BH0 plan-3 C27 0.020 +BH0 plan-3 C28 0.020 +BH0 plan-3 H223 0.020 +BH0 plan-3 H224 0.020 +BH0 plan-3 H226 0.020 +BH0 plan-3 H227 0.020 +BH0 plan-3 O5 0.020 +BH0 plan-4 C2 0.020 +BH0 plan-4 C3 0.020 +BH0 plan-4 C4 0.020 +BH0 plan-4 C5 0.020 +BH0 plan-4 C6 0.020 +BH0 plan-4 C7 0.020 +BH0 plan-4 C8 0.020 +BH0 plan-4 H44 0.020 +BH0 plan-4 H55 0.020 +BH0 plan-4 H66 0.020 +BH0 plan-4 H77 0.020 +BH0 plan-4 H88 0.020 +BH0 plan-5 C11 0.020 +BH0 plan-5 C15 0.020 +BH0 plan-5 N1 0.020 +BH0 plan-5 N2 0.020 +BH0 plan-6 C1 0.020 +BH0 plan-6 C11 0.020 +BH0 plan-6 C14 0.020 +BH0 plan-6 N3 0.020 +BH0 plan-7 C11 0.020 +BH0 plan-7 N2 0.020 +BH0 plan-7 N3 0.020 +BH0 plan-7 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +BH0 ring-1 C12 YES +BH0 ring-1 C31 YES +BH0 ring-1 C32 YES +BH0 ring-1 C33 YES +BH0 ring-1 C34 YES +BH0 ring-1 C13 YES +BH0 ring-2 C17 YES +BH0 ring-2 C18 YES +BH0 ring-2 C19 YES +BH0 ring-2 C20 YES +BH0 ring-2 C21 YES +BH0 ring-2 C22 YES +BH0 ring-3 C23 YES +BH0 ring-3 C24 YES +BH0 ring-3 C25 YES +BH0 ring-3 C26 YES +BH0 ring-3 C27 YES +BH0 ring-3 C28 YES +BH0 ring-4 C3 YES +BH0 ring-4 C4 YES +BH0 ring-4 C5 YES +BH0 ring-4 C6 YES +BH0 ring-4 C7 YES +BH0 ring-4 C8 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -BH0 SMILES ACDLabs 10.04 O=S(=O)(c1cccc(C#N)c1)N2N(C(=O)N(C(C(O)C2)Cc3ccccc3)Cc4ccc(O)cc4)Cc5ccc(O)cc5 -BH0 SMILES_CANONICAL CACTVS 3.341 O[C@@H]1CN(N(Cc2ccc(O)cc2)C(=O)N(Cc3ccc(O)cc3)[C@@H]1Cc4ccccc4)[S](=O)(=O)c5cccc(c5)C#N -BH0 SMILES CACTVS 3.341 O[CH]1CN(N(Cc2ccc(O)cc2)C(=O)N(Cc3ccc(O)cc3)[CH]1Cc4ccccc4)[S](=O)(=O)c5cccc(c5)C#N -BH0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C[C@@H]2[C@@H](CN(N(C(=O)N2Cc3ccc(cc3)O)Cc4ccc(cc4)O)S(=O)(=O)c5cccc(c5)C#N)O -BH0 SMILES "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC2C(CN(N(C(=O)N2Cc3ccc(cc3)O)Cc4ccc(cc4)O)S(=O)(=O)c5cccc(c5)C#N)O -BH0 InChI InChI 1.03 InChI=1S/C32H30N4O6S/c33-19-26-7-4-8-29(17-26)43(41,42)36-22-31(39)30(18-23-5-2-1-3-6-23)34(20-24-9-13-27(37)14-10-24)32(40)35(36)21-25-11-15-28(38)16-12-25/h1-17,30-31,37-39H,18,20-22H2/t30-,31-/m1/s1 -BH0 InChIKey InChI 1.03 UYUWNNRWESUYOB-FIRIVFDPSA-N +BH0 SMILES ACDLabs 10.04 "O=S(=O)(c1cccc(C#N)c1)N2N(C(=O)N(C(C(O)C2)Cc3ccccc3)Cc4ccc(O)cc4)Cc5ccc(O)cc5" +BH0 SMILES_CANONICAL CACTVS 3.341 "O[C@@H]1CN(N(Cc2ccc(O)cc2)C(=O)N(Cc3ccc(O)cc3)[C@@H]1Cc4ccccc4)[S](=O)(=O)c5cccc(c5)C#N" +BH0 SMILES CACTVS 3.341 "O[CH]1CN(N(Cc2ccc(O)cc2)C(=O)N(Cc3ccc(O)cc3)[CH]1Cc4ccccc4)[S](=O)(=O)c5cccc(c5)C#N" +BH0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C[C@@H]2[C@@H](CN(N(C(=O)N2Cc3ccc(cc3)O)Cc4ccc(cc4)O)S(=O)(=O)c5cccc(c5)C#N)O" +BH0 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC2C(CN(N(C(=O)N2Cc3ccc(cc3)O)Cc4ccc(cc4)O)S(=O)(=O)c5cccc(c5)C#N)O" +BH0 InChI InChI 1.03 "InChI=1S/C32H30N4O6S/c33-19-26-7-4-8-29(17-26)43(41,42)36-22-31(39)30(18-23-5-2-1-3-6-23)34(20-24-9-13-27(37)14-10-24)32(40)35(36)21-25-11-15-28(38)16-12-25/h1-17,30-31,37-39H,18,20-22H2/t30-,31-/m1/s1" +BH0 InChIKey InChI 1.03 UYUWNNRWESUYOB-FIRIVFDPSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -BH0 acedrg 243 "dictionary generator" -BH0 acedrg_database 11 "data source" -BH0 rdkit 2017.03.2 "Chemoinformatics tool" -BH0 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BH0 acedrg 326 "dictionary generator" +BH0 acedrg_database 12 "data source" +BH0 rdkit 2023.03.3 "Chemoinformatics tool" +BH0 servalcat 0.4.120 'optimization tool' diff --git a/b/BJD.cif b/b/BJD.cif index 1ae810b3f..e029d9f54 100644 --- a/b/BJD.cif +++ b/b/BJD.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,206 +7,299 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BJD BJD N-benzyl-1-{2-chloro-5-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}methanamine NON-POLYMER 86 47 . -# +BJD BJD "N-benzyl-1-{2-chloro-5-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}methanamine" NON-POLYMER 86 47 . + data_comp_BJD -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BJD CL9 CL CL 0 -6.810 -15.926 -25.028 -BJD C70 C CR6 0 -6.332 -14.248 -24.899 -BJD C69 C CR6 0 -7.287 -13.237 -24.730 -BJD C81 C CH2 0 -8.772 -13.521 -24.648 -BJD N83 N NT1 0 -9.269 -13.576 -23.272 -BJD C85 C CH2 0 -8.997 -14.848 -22.600 -BJD C87 C CR6 0 -9.576 -14.907 -21.207 -BJD C93 C CR16 0 -10.904 -15.267 -21.007 -BJD C92 C CR16 0 -11.436 -15.320 -19.724 -BJD C91 C CR16 0 -10.649 -15.013 -18.634 -BJD C90 C CR16 0 -9.329 -14.654 -18.820 -BJD C89 C CR16 0 -8.793 -14.600 -20.100 -BJD C68 C CR16 0 -6.830 -11.927 -24.635 -BJD C71 C CR16 0 -4.976 -13.964 -24.970 -BJD C72 C CR16 0 -4.543 -12.651 -24.873 -BJD C66 C CR6 0 -5.465 -11.615 -24.706 -BJD C64 C CSP 0 -5.023 -10.251 -24.602 -BJD C62 C CSP 0 -4.718 -9.108 -24.392 -BJD C50 C CR6 0 -4.203 -7.779 -24.199 -BJD C49 C CR16 0 -2.865 -7.503 -24.491 -BJD C51 C CR6 0 -5.034 -6.757 -23.711 -BJD CL6 CL CL 0 -6.705 -7.065 -23.336 -BJD C52 C CR16 0 -4.525 -5.481 -23.526 -BJD C53 C CR16 0 -3.196 -5.217 -23.819 -BJD C47 C CR6 0 -2.354 -6.218 -24.305 -BJD C22 C CR5 0 -0.939 -5.928 -24.612 -BJD N21 N NRD5 0 -0.586 -4.772 -25.191 -BJD C23 C CR56 0 0.213 -6.707 -24.396 -BJD C33 C CH2 0 0.398 -8.068 -23.799 -BJD N32 N NT 0 1.820 -8.267 -23.453 -BJD S39 S S3 0 2.231 -9.593 -22.582 -BJD O43 O O 0 3.537 -9.360 -22.052 -BJD O45 O O 0 1.174 -9.858 -21.658 -BJD C41 C CH3 0 2.326 -10.935 -23.703 -BJD C31 C CH2 0 2.709 -7.906 -24.572 -BJD C30 C CH2 0 2.675 -6.410 -24.841 -BJD C24 C CR56 0 1.253 -5.972 -24.869 -BJD N19 N NR5 0 0.764 -4.797 -25.345 -BJD C17 C CH2 0 1.492 -3.684 -25.947 -BJD C15 C CH2 0 1.765 -3.899 -27.424 -BJD C13 C CH2 0 0.495 -3.945 -28.262 -BJD N2 N NT 0 0.689 -3.864 -29.722 -BJD C3 C CH2 0 1.552 -4.907 -30.294 -BJD C4 C CH2 0 1.518 -4.854 -31.802 -BJD O5 O O2 0 0.724 -3.778 -32.290 -BJD C6 C CH2 0 1.144 -2.538 -31.730 -BJD C1 C CH2 0 1.122 -2.552 -30.220 -BJD H1 H H 0 -8.973 -14.365 -25.104 -BJD H2 H H 0 -9.250 -12.811 -25.126 -BJD H3 H H 0 -10.152 -13.383 -23.248 -BJD H5 H H 0 -8.027 -14.984 -22.545 -BJD H6 H H 0 -9.373 -15.582 -23.132 -BJD H7 H H 0 -11.448 -15.478 -21.749 -BJD H8 H H 0 -12.339 -15.566 -19.600 -BJD H9 H H 0 -11.012 -15.050 -17.763 -BJD H10 H H 0 -8.789 -14.443 -18.075 -BJD H11 H H 0 -7.890 -14.353 -20.221 -BJD H12 H H 0 -7.457 -11.231 -24.521 -BJD H13 H H 0 -4.355 -14.660 -25.084 -BJD H14 H H 0 -3.625 -12.459 -24.922 -BJD H15 H H 0 -2.310 -8.179 -24.813 -BJD H16 H H 0 -5.081 -4.797 -23.201 -BJD H17 H H 0 -2.861 -4.351 -23.691 -BJD H18 H H 0 -0.156 -8.158 -22.997 -BJD H19 H H 0 0.115 -8.759 -24.434 -BJD H20 H H 0 1.879 -11.702 -23.322 -BJD H21 H H 0 3.255 -11.148 -23.868 -BJD H22 H H 0 1.897 -10.687 -24.534 -BJD H23 H H 0 2.430 -8.379 -25.372 -BJD H24 H H 0 3.620 -8.169 -24.372 -BJD H25 H H 0 3.102 -6.221 -25.692 -BJD H26 H H 0 3.158 -5.941 -24.142 -BJD H27 H H 0 2.342 -3.567 -25.479 -BJD H28 H H 0 0.971 -2.863 -25.836 -BJD H29 H H 0 2.254 -4.742 -27.535 -BJD H30 H H 0 2.343 -3.176 -27.746 -BJD H31 H H 0 -0.084 -3.206 -27.989 -BJD H32 H H 0 0.020 -4.775 -28.062 -BJD H34 H H 0 2.476 -4.779 -29.985 -BJD H35 H H 0 1.245 -5.790 -29.989 -BJD H36 H H 0 1.158 -5.696 -32.145 -BJD H37 H H 0 2.431 -4.755 -32.140 -BJD H38 H H 0 0.554 -1.827 -32.052 -BJD H39 H H 0 2.051 -2.340 -32.036 -BJD H40 H H 0 2.021 -2.349 -29.880 -BJD H41 H H 0 0.506 -1.858 -29.894 +BJD CL9 CL1 CL CL 0 8.210 -1.068 -3.832 +BJD C70 C1 C CR6 0 6.791 -1.047 -2.813 +BJD C69 C2 C CR6 0 6.917 -1.069 -1.425 +BJD C81 C3 C CH2 0 8.268 -1.100 -0.736 +BJD N83 N1 N N31 0 8.852 0.237 -0.626 +BJD C85 C4 C CH2 0 10.093 0.294 0.149 +BJD C87 C5 C CR6 0 10.544 1.716 0.399 +BJD C93 C6 C CR16 0 10.077 2.423 1.499 +BJD C92 C7 C CR16 0 10.487 3.728 1.725 +BJD C91 C8 C CR16 0 11.358 4.340 0.857 +BJD C90 C9 C CR16 0 11.826 3.654 -0.239 +BJD C89 C10 C CR16 0 11.421 2.349 -0.472 +BJD C68 C11 C CR16 0 5.752 -1.043 -0.667 +BJD C71 C12 C CR16 0 5.554 -1.012 -3.432 +BJD C72 C13 C CR16 0 4.404 -0.992 -2.657 +BJD C66 C14 C CR6 0 4.492 -1.007 -1.269 +BJD C64 C15 C CSP 0 3.313 -0.987 -0.458 +BJD C62 C16 C CSP 0 2.340 -0.976 0.237 +BJD C50 C17 C CR6 0 1.181 -0.986 1.082 +BJD C49 C18 C CR16 0 -0.084 -1.027 0.517 +BJD C51 C19 C CR6 0 1.312 -0.946 2.460 +BJD CL6 CL2 CL CL 0 2.884 -0.877 3.197 +BJD C52 C20 C CR16 0 0.189 -0.961 3.266 +BJD C53 C21 C CR16 0 -1.068 -1.012 2.693 +BJD C47 C22 C CR6 0 -1.229 -1.087 1.312 +BJD C22 C23 C CR5 0 -2.579 -1.110 0.696 +BJD N21 N2 N N20 0 -2.759 -0.586 -0.525 +BJD C23 C24 C CR56 0 -3.786 -1.709 1.112 +BJD C33 C25 C CH2 0 -4.202 -2.469 2.337 +BJD N32 N3 N N30 0 -5.285 -3.406 1.977 +BJD S39 S1 S S3 0 -4.950 -5.016 1.692 +BJD O43 O1 O O 0 -3.997 -5.455 2.669 +BJD O45 O2 O O 0 -6.188 -5.736 1.627 +BJD C41 C26 C CH3 0 -4.183 -5.148 0.115 +BJD C31 C27 C CH2 0 -6.454 -2.754 1.355 +BJD C30 C28 C CH2 0 -6.145 -1.894 0.135 +BJD C24 C29 C CR56 0 -4.710 -1.465 0.125 +BJD N19 N4 N NH0 0 -4.065 -0.776 -0.850 +BJD C17 C30 C CH2 0 -4.572 -0.265 -2.123 +BJD C15 C31 C CH2 0 -4.916 1.220 -2.062 +BJD C13 C32 C CH2 0 -6.286 1.581 -1.489 +BJD N2 N5 N N30 0 -6.389 3.003 -1.084 +BJD C3 C33 C CH2 0 -7.399 3.848 -1.788 +BJD C4 C34 C CH2 0 -8.766 3.734 -1.150 +BJD O5 O3 O O2 0 -8.729 4.015 0.254 +BJD C6 C35 C CH2 0 -7.790 3.201 0.966 +BJD C1 C36 C CH2 0 -6.397 3.290 0.382 +BJD H1 H1 H H 0 8.877 -1.685 -1.238 +BJD H2 H2 H H 0 8.159 -1.484 0.165 +BJD H3 H3 H H 0 8.268 0.810 -0.327 +BJD H5 H5 H H 0 10.800 -0.189 -0.337 +BJD H6 H6 H H 0 9.961 -0.157 1.014 +BJD H7 H7 H H 0 9.478 2.010 2.101 +BJD H8 H8 H H 0 10.165 4.197 2.479 +BJD H9 H9 H H 0 11.636 5.228 1.013 +BJD H10 H10 H H 0 12.425 4.073 -0.836 +BJD H11 H11 H H 0 11.747 1.885 -1.227 +BJD H12 H12 H H 0 5.816 -1.054 0.270 +BJD H13 H13 H H 0 5.496 -1.001 -4.369 +BJD H14 H14 H H 0 3.562 -0.968 -3.073 +BJD H15 H15 H H 0 -0.166 -1.072 -0.415 +BJD H16 H16 H H 0 0.281 -0.933 4.200 +BJD H17 H17 H H 0 -1.821 -1.022 3.249 +BJD H18 H18 H H 0 -4.512 -1.843 3.025 +BJD H19 H19 H H 0 -3.433 -2.957 2.698 +BJD H20 H20 H H 0 -4.805 -4.855 -0.570 +BJD H21 H21 H H 0 -3.934 -6.071 -0.045 +BJD H22 H22 H H 0 -3.391 -4.589 0.095 +BJD H23 H23 H H 0 -7.102 -3.437 1.089 +BJD H24 H24 H H 0 -6.894 -2.188 2.025 +BJD H25 H25 H H 0 -6.335 -2.398 -0.674 +BJD H26 H26 H H 0 -6.715 -1.111 0.140 +BJD H27 H27 H H 0 -3.886 -0.398 -2.808 +BJD H28 H28 H H 0 -5.363 -0.774 -2.395 +BJD H29 H29 H H 0 -4.232 1.673 -1.521 +BJD H30 H30 H H 0 -4.864 1.585 -2.973 +BJD H31 H31 H H 0 -6.967 1.380 -2.163 +BJD H32 H32 H H 0 -6.466 1.013 -0.714 +BJD H34 H34 H H 0 -7.110 4.787 -1.764 +BJD H35 H35 H H 0 -7.458 3.584 -2.733 +BJD H36 H36 H H 0 -9.375 4.368 -1.584 +BJD H37 H37 H H 0 -9.120 2.827 -1.295 +BJD H38 H38 H H 0 -8.090 2.264 0.952 +BJD H39 H39 H H 0 -7.763 3.494 1.902 +BJD H40 H40 H H 0 -5.808 2.657 0.850 +BJD H41 H41 H H 0 -6.039 4.192 0.538 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BJD CL9 Cl(C[6a]C[6a]2) +BJD C70 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(Cl){1|C<3>,2|H<1>} +BJD C69 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CHHN){1|C<2>,1|C<3>,1|H<1>} +BJD C81 C(C[6a]C[6a]2)(NCH)(H)2 +BJD N83 N(CC[6a]HH)2(H) +BJD C85 C(C[6a]C[6a]2)(NCH)(H)2 +BJD C87 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +BJD C93 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BJD C92 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +BJD C91 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +BJD C90 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +BJD C89 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BJD C68 C[6a](C[6a]C[6a]C)2(H){1|Cl<1>,1|C<3>,1|H<1>} +BJD C71 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>} +BJD C72 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|H<1>} +BJD C66 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|C<4>,1|H<1>} +BJD C64 C(C[6a]C[6a]2)(CC[6a]) +BJD C62 C(C[6a]C[6a]2)(CC[6a]) +BJD C50 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC){1|H<1>,2|C<3>} +BJD C49 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>} +BJD C51 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(Cl){1|C<3>,2|H<1>} +BJD CL6 Cl(C[6a]C[6a]2) +BJD C52 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<2>,2|C<3>} +BJD C53 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>} +BJD C47 C[6a](C[5a]C[5a,6]N[5a])(C[6a]C[6a]H)2{1|C<2>,1|C<4>,1|H<1>,1|N<3>,2|C<3>} +BJD C22 C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,2|C<3>,2|C<4>,4|H<1>} +BJD N21 N[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C){2|C<3>,2|C<4>} +BJD C23 C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[6a]N[5a])(C[6]N[6]HH){1|S<4>,2|C<3>,2|C<4>,2|H<1>} +BJD C33 C[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,1|N<2>,1|N<3>,2|H<1>} +BJD N32 N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SCOO){2|C<3>,2|H<1>} +BJD S39 S(N[6]C[6]2)(CH3)(O)2 +BJD O43 O(SN[6]CO) +BJD O45 O(SN[6]CO) +BJD C41 C(SN[6]OO)(H)3 +BJD C31 C[6](C[6]C[5a,6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|N<3>,2|H<1>} +BJD C30 C[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]HH)(H)2{1|C<3>,1|N<2>,1|S<4>,2|C<4>} +BJD C24 C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a]C)(C[6]C[6]HH){1|C<3>,1|N<3>,4|H<1>} +BJD N19 N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a])(CCHH){1|C<3>,2|C<4>,2|H<1>} +BJD C17 C(N[5a]C[5a,6]N[5a])(CCHH)(H)2 +BJD C15 C(CN[5a]HH)(CN[6]HH)(H)2 +BJD C13 C(N[6]C[6]2)(CCHH)(H)2 +BJD N2 N[6](C[6]C[6]HH)2(CCHH){1|O<2>,4|H<1>} +BJD C3 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +BJD C4 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +BJD O5 O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +BJD C6 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +BJD C1 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +BJD H1 H(CC[6a]HN) +BJD H2 H(CC[6a]HN) +BJD H3 H(NCC) +BJD H5 H(CC[6a]HN) +BJD H6 H(CC[6a]HN) +BJD H7 H(C[6a]C[6a]2) +BJD H8 H(C[6a]C[6a]2) +BJD H9 H(C[6a]C[6a]2) +BJD H10 H(C[6a]C[6a]2) +BJD H11 H(C[6a]C[6a]2) +BJD H12 H(C[6a]C[6a]2) +BJD H13 H(C[6a]C[6a]2) +BJD H14 H(C[6a]C[6a]2) +BJD H15 H(C[6a]C[6a]2) +BJD H16 H(C[6a]C[6a]2) +BJD H17 H(C[6a]C[6a]2) +BJD H18 H(C[6]C[5a,6]N[6]H) +BJD H19 H(C[6]C[5a,6]N[6]H) +BJD H20 H(CHHS) +BJD H21 H(CHHS) +BJD H22 H(CHHS) +BJD H23 H(C[6]C[6]N[6]H) +BJD H24 H(C[6]C[6]N[6]H) +BJD H25 H(C[6]C[5a,6]C[6]H) +BJD H26 H(C[6]C[5a,6]C[6]H) +BJD H27 H(CN[5a]CH) +BJD H28 H(CN[5a]CH) +BJD H29 H(CCCH) +BJD H30 H(CCCH) +BJD H31 H(CN[6]CH) +BJD H32 H(CN[6]CH) +BJD H34 H(C[6]C[6]N[6]H) +BJD H35 H(C[6]C[6]N[6]H) +BJD H36 H(C[6]C[6]O[6]H) +BJD H37 H(C[6]C[6]O[6]H) +BJD H38 H(C[6]C[6]O[6]H) +BJD H39 H(C[6]C[6]O[6]H) +BJD H40 H(C[6]C[6]N[6]H) +BJD H41 H(C[6]C[6]N[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BJD O5 C6 SINGLE n 1.420 0.0100 1.420 0.0100 -BJD C4 O5 SINGLE n 1.420 0.0100 1.420 0.0100 -BJD C6 C1 SINGLE n 1.506 0.0100 1.506 0.0100 -BJD C3 C4 SINGLE n 1.506 0.0100 1.506 0.0100 -BJD N2 C1 SINGLE n 1.464 0.0116 1.464 0.0116 -BJD N2 C3 SINGLE n 1.464 0.0116 1.464 0.0116 -BJD C13 N2 SINGLE n 1.470 0.0112 1.470 0.0112 -BJD C15 C13 SINGLE n 1.520 0.0116 1.520 0.0116 -BJD C17 C15 SINGLE n 1.517 0.0147 1.517 0.0147 -BJD N19 C17 SINGLE n 1.460 0.0100 1.460 0.0100 -BJD CL9 C70 SINGLE n 1.746 0.0134 1.746 0.0134 -BJD N21 N19 SINGLE y 1.355 0.0102 1.355 0.0102 -BJD C24 N19 SINGLE y 1.357 0.0100 1.357 0.0100 -BJD C69 C81 SINGLE n 1.506 0.0179 1.506 0.0179 -BJD C81 N83 SINGLE n 1.463 0.0100 1.463 0.0100 -BJD C70 C69 DOUBLE y 1.392 0.0100 1.392 0.0100 -BJD C70 C71 SINGLE y 1.384 0.0100 1.384 0.0100 -BJD C22 N21 DOUBLE y 1.339 0.0100 1.339 0.0100 -BJD C30 C24 SINGLE n 1.487 0.0100 1.487 0.0100 -BJD C31 C30 SINGLE n 1.516 0.0115 1.516 0.0115 -BJD C69 C68 SINGLE y 1.385 0.0100 1.385 0.0100 -BJD C23 C24 DOUBLE y 1.361 0.0105 1.361 0.0105 -BJD C71 C72 DOUBLE y 1.382 0.0100 1.382 0.0100 -BJD C68 C66 DOUBLE y 1.396 0.0119 1.396 0.0119 -BJD C72 C66 SINGLE y 1.394 0.0102 1.394 0.0102 -BJD C66 C64 SINGLE n 1.437 0.0100 1.437 0.0100 -BJD N32 C31 SINGLE n 1.466 0.0113 1.466 0.0113 -BJD C22 C23 SINGLE y 1.411 0.0100 1.411 0.0100 -BJD C47 C22 SINGLE n 1.476 0.0100 1.476 0.0100 -BJD C64 C62 TRIPLE n 1.196 0.0181 1.196 0.0181 -BJD C23 C33 SINGLE n 1.491 0.0152 1.491 0.0152 -BJD C49 C47 DOUBLE y 1.391 0.0100 1.391 0.0100 -BJD C50 C49 SINGLE y 1.394 0.0100 1.394 0.0100 -BJD C62 C50 SINGLE n 1.437 0.0100 1.437 0.0100 -BJD C53 C47 SINGLE y 1.390 0.0100 1.390 0.0100 -BJD C50 C51 DOUBLE y 1.397 0.0142 1.397 0.0142 -BJD C33 N32 SINGLE n 1.468 0.0116 1.468 0.0116 -BJD N83 C85 SINGLE n 1.463 0.0100 1.463 0.0100 -BJD C52 C53 DOUBLE y 1.382 0.0100 1.382 0.0100 -BJD C51 C52 SINGLE y 1.380 0.0128 1.380 0.0128 -BJD C51 CL6 SINGLE n 1.739 0.0102 1.739 0.0102 -BJD N32 S39 SINGLE n 1.635 0.0101 1.635 0.0101 -BJD S39 C41 SINGLE n 1.751 0.0100 1.751 0.0100 -BJD C85 C87 SINGLE n 1.509 0.0100 1.509 0.0100 -BJD S39 O43 DOUBLE n 1.428 0.0100 1.428 0.0100 -BJD S39 O45 DOUBLE n 1.428 0.0100 1.428 0.0100 -BJD C87 C93 DOUBLE y 1.386 0.0100 1.386 0.0100 -BJD C87 C89 SINGLE y 1.386 0.0100 1.386 0.0100 -BJD C93 C92 SINGLE y 1.386 0.0100 1.386 0.0100 -BJD C90 C89 DOUBLE y 1.386 0.0100 1.386 0.0100 -BJD C92 C91 DOUBLE y 1.374 0.0127 1.374 0.0127 -BJD C91 C90 SINGLE y 1.376 0.0124 1.376 0.0124 -BJD C81 H1 SINGLE n 1.089 0.0100 0.981 0.0172 -BJD C81 H2 SINGLE n 1.089 0.0100 0.981 0.0172 -BJD N83 H3 SINGLE n 1.036 0.0160 0.903 0.0200 -BJD C85 H5 SINGLE n 1.089 0.0100 0.981 0.0172 -BJD C85 H6 SINGLE n 1.089 0.0100 0.981 0.0172 -BJD C93 H7 SINGLE n 1.082 0.0130 0.944 0.0174 -BJD C92 H8 SINGLE n 1.082 0.0130 0.944 0.0175 -BJD C91 H9 SINGLE n 1.082 0.0130 0.944 0.0161 -BJD C90 H10 SINGLE n 1.082 0.0130 0.944 0.0175 -BJD C89 H11 SINGLE n 1.082 0.0130 0.944 0.0174 -BJD C68 H12 SINGLE n 1.082 0.0130 0.944 0.0123 -BJD C71 H13 SINGLE n 1.082 0.0130 0.939 0.0155 -BJD C72 H14 SINGLE n 1.082 0.0130 0.939 0.0176 -BJD C49 H15 SINGLE n 1.082 0.0130 0.932 0.0100 -BJD C52 H16 SINGLE n 1.082 0.0130 0.939 0.0155 -BJD C53 H17 SINGLE n 1.082 0.0130 0.937 0.0116 -BJD C33 H18 SINGLE n 1.089 0.0100 0.980 0.0174 -BJD C33 H19 SINGLE n 1.089 0.0100 0.980 0.0174 -BJD C41 H20 SINGLE n 1.089 0.0100 0.967 0.0126 -BJD C41 H21 SINGLE n 1.089 0.0100 0.967 0.0126 -BJD C41 H22 SINGLE n 1.089 0.0100 0.967 0.0126 -BJD C31 H23 SINGLE n 1.089 0.0100 0.970 0.0100 -BJD C31 H24 SINGLE n 1.089 0.0100 0.970 0.0100 -BJD C30 H25 SINGLE n 1.089 0.0100 0.971 0.0200 -BJD C30 H26 SINGLE n 1.089 0.0100 0.971 0.0200 -BJD C17 H27 SINGLE n 1.089 0.0100 0.978 0.0180 -BJD C17 H28 SINGLE n 1.089 0.0100 0.978 0.0180 -BJD C15 H29 SINGLE n 1.089 0.0100 0.981 0.0160 -BJD C15 H30 SINGLE n 1.089 0.0100 0.981 0.0160 -BJD C13 H31 SINGLE n 1.089 0.0100 0.977 0.0152 -BJD C13 H32 SINGLE n 1.089 0.0100 0.977 0.0152 -BJD C3 H34 SINGLE n 1.089 0.0100 0.983 0.0103 -BJD C3 H35 SINGLE n 1.089 0.0100 0.983 0.0103 -BJD C4 H36 SINGLE n 1.089 0.0100 0.978 0.0127 -BJD C4 H37 SINGLE n 1.089 0.0100 0.978 0.0127 -BJD C6 H38 SINGLE n 1.089 0.0100 0.978 0.0127 -BJD C6 H39 SINGLE n 1.089 0.0100 0.978 0.0127 -BJD C1 H40 SINGLE n 1.089 0.0100 0.983 0.0103 -BJD C1 H41 SINGLE n 1.089 0.0100 0.983 0.0103 +BJD O5 C6 SINGLE n 1.420 0.0130 1.420 0.0130 +BJD C4 O5 SINGLE n 1.420 0.0130 1.420 0.0130 +BJD C6 C1 SINGLE n 1.506 0.0113 1.506 0.0113 +BJD C3 C4 SINGLE n 1.506 0.0113 1.506 0.0113 +BJD N2 C1 SINGLE n 1.465 0.0136 1.465 0.0136 +BJD N2 C3 SINGLE n 1.465 0.0136 1.465 0.0136 +BJD C13 N2 SINGLE n 1.467 0.0100 1.467 0.0100 +BJD C15 C13 SINGLE n 1.523 0.0144 1.523 0.0144 +BJD C17 C15 SINGLE n 1.522 0.0100 1.522 0.0100 +BJD N19 C17 SINGLE n 1.458 0.0117 1.458 0.0117 +BJD CL9 C70 SINGLE n 1.746 0.0128 1.746 0.0128 +BJD N21 N19 SINGLE y 1.358 0.0146 1.358 0.0146 +BJD C24 N19 SINGLE y 1.352 0.0100 1.352 0.0100 +BJD C69 C81 SINGLE n 1.514 0.0105 1.514 0.0105 +BJD C81 N83 SINGLE n 1.458 0.0100 1.458 0.0100 +BJD C70 C69 DOUBLE y 1.388 0.0122 1.388 0.0122 +BJD C70 C71 SINGLE y 1.384 0.0100 1.384 0.0100 +BJD C22 N21 DOUBLE y 1.340 0.0100 1.340 0.0100 +BJD C30 C24 SINGLE n 1.485 0.0139 1.485 0.0139 +BJD C31 C30 SINGLE n 1.519 0.0100 1.519 0.0100 +BJD C69 C68 SINGLE y 1.386 0.0152 1.386 0.0152 +BJD C23 C24 DOUBLE y 1.367 0.0188 1.367 0.0188 +BJD C71 C72 DOUBLE y 1.390 0.0159 1.390 0.0159 +BJD C68 C66 DOUBLE y 1.397 0.0116 1.397 0.0116 +BJD C72 C66 SINGLE y 1.393 0.0121 1.393 0.0121 +BJD C66 C64 SINGLE n 1.431 0.0100 1.431 0.0100 +BJD N32 C31 SINGLE n 1.462 0.0136 1.462 0.0136 +BJD C22 C23 SINGLE y 1.402 0.0152 1.402 0.0152 +BJD C47 C22 SINGLE n 1.477 0.0100 1.477 0.0100 +BJD C64 C62 TRIPLE n 1.196 0.0158 1.196 0.0158 +BJD C23 C33 SINGLE n 1.499 0.0100 1.499 0.0100 +BJD C49 C47 DOUBLE y 1.392 0.0104 1.392 0.0104 +BJD C50 C49 SINGLE y 1.386 0.0100 1.386 0.0100 +BJD C62 C50 SINGLE n 1.435 0.0106 1.435 0.0106 +BJD C53 C47 SINGLE y 1.389 0.0100 1.389 0.0100 +BJD C50 C51 DOUBLE y 1.388 0.0172 1.388 0.0172 +BJD C33 N32 SINGLE n 1.470 0.0106 1.470 0.0106 +BJD N83 C85 SINGLE n 1.458 0.0100 1.458 0.0100 +BJD C52 C53 DOUBLE y 1.382 0.0100 1.382 0.0100 +BJD C51 C52 SINGLE y 1.383 0.0100 1.383 0.0100 +BJD C51 CL6 SINGLE n 1.738 0.0105 1.738 0.0105 +BJD N32 S39 SINGLE n 1.632 0.0200 1.632 0.0200 +BJD S39 C41 SINGLE n 1.757 0.0100 1.757 0.0100 +BJD C85 C87 SINGLE n 1.511 0.0100 1.511 0.0100 +BJD S39 O43 DOUBLE n 1.433 0.0100 1.433 0.0100 +BJD S39 O45 DOUBLE n 1.433 0.0100 1.433 0.0100 +BJD C87 C93 DOUBLE y 1.388 0.0100 1.388 0.0100 +BJD C87 C89 SINGLE y 1.388 0.0100 1.388 0.0100 +BJD C93 C92 SINGLE y 1.386 0.0131 1.386 0.0131 +BJD C90 C89 DOUBLE y 1.386 0.0131 1.386 0.0131 +BJD C92 C91 DOUBLE y 1.375 0.0155 1.375 0.0155 +BJD C91 C90 SINGLE y 1.376 0.0151 1.376 0.0151 +BJD C81 H1 SINGLE n 1.092 0.0100 0.983 0.0132 +BJD C81 H2 SINGLE n 1.092 0.0100 0.983 0.0132 +BJD N83 H3 SINGLE n 1.018 0.0520 0.868 0.0200 +BJD C85 H5 SINGLE n 1.092 0.0100 0.983 0.0132 +BJD C85 H6 SINGLE n 1.092 0.0100 0.983 0.0132 +BJD C93 H7 SINGLE n 1.085 0.0150 0.944 0.0143 +BJD C92 H8 SINGLE n 1.085 0.0150 0.944 0.0180 +BJD C91 H9 SINGLE n 1.085 0.0150 0.944 0.0170 +BJD C90 H10 SINGLE n 1.085 0.0150 0.944 0.0180 +BJD C89 H11 SINGLE n 1.085 0.0150 0.944 0.0143 +BJD C68 H12 SINGLE n 1.085 0.0150 0.940 0.0109 +BJD C71 H13 SINGLE n 1.085 0.0150 0.939 0.0161 +BJD C72 H14 SINGLE n 1.085 0.0150 0.939 0.0167 +BJD C49 H15 SINGLE n 1.085 0.0150 0.937 0.0100 +BJD C52 H16 SINGLE n 1.085 0.0150 0.939 0.0161 +BJD C53 H17 SINGLE n 1.085 0.0150 0.937 0.0116 +BJD C33 H18 SINGLE n 1.092 0.0100 0.980 0.0108 +BJD C33 H19 SINGLE n 1.092 0.0100 0.980 0.0108 +BJD C41 H20 SINGLE n 1.092 0.0100 0.970 0.0200 +BJD C41 H21 SINGLE n 1.092 0.0100 0.970 0.0200 +BJD C41 H22 SINGLE n 1.092 0.0100 0.970 0.0200 +BJD C31 H23 SINGLE n 1.092 0.0100 0.980 0.0115 +BJD C31 H24 SINGLE n 1.092 0.0100 0.980 0.0115 +BJD C30 H25 SINGLE n 1.092 0.0100 0.972 0.0200 +BJD C30 H26 SINGLE n 1.092 0.0100 0.972 0.0200 +BJD C17 H27 SINGLE n 1.092 0.0100 0.979 0.0105 +BJD C17 H28 SINGLE n 1.092 0.0100 0.979 0.0105 +BJD C15 H29 SINGLE n 1.092 0.0100 0.983 0.0100 +BJD C15 H30 SINGLE n 1.092 0.0100 0.983 0.0100 +BJD C13 H31 SINGLE n 1.092 0.0100 0.978 0.0107 +BJD C13 H32 SINGLE n 1.092 0.0100 0.978 0.0107 +BJD C3 H34 SINGLE n 1.092 0.0100 0.982 0.0103 +BJD C3 H35 SINGLE n 1.092 0.0100 0.982 0.0103 +BJD C4 H36 SINGLE n 1.092 0.0100 0.981 0.0188 +BJD C4 H37 SINGLE n 1.092 0.0100 0.981 0.0188 +BJD C6 H38 SINGLE n 1.092 0.0100 0.981 0.0188 +BJD C6 H39 SINGLE n 1.092 0.0100 0.981 0.0188 +BJD C1 H40 SINGLE n 1.092 0.0100 0.982 0.0103 +BJD C1 H41 SINGLE n 1.092 0.0100 0.982 0.0103 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -215,169 +307,170 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BJD CL9 C70 C69 119.789 1.50 -BJD CL9 C70 C71 118.326 1.50 -BJD C69 C70 C71 121.885 1.50 -BJD C81 C69 C70 121.374 1.50 -BJD C81 C69 C68 120.909 1.50 -BJD C70 C69 C68 117.717 1.50 -BJD C69 C81 N83 112.898 1.76 -BJD C69 C81 H1 109.005 1.50 -BJD C69 C81 H2 109.005 1.50 -BJD N83 C81 H1 109.207 1.50 -BJD N83 C81 H2 109.207 1.50 -BJD H1 C81 H2 107.860 1.50 -BJD C81 N83 C85 112.488 1.50 -BJD C81 N83 H3 110.589 3.00 -BJD C85 N83 H3 110.589 3.00 -BJD N83 C85 C87 112.898 1.76 -BJD N83 C85 H5 109.207 1.50 -BJD N83 C85 H6 109.207 1.50 -BJD C87 C85 H5 109.073 1.50 -BJD C87 C85 H6 109.073 1.50 -BJD H5 C85 H6 107.860 1.50 -BJD C85 C87 C93 120.710 1.50 -BJD C85 C87 C89 120.710 1.50 -BJD C93 C87 C89 118.580 1.50 -BJD C87 C93 C92 120.442 1.50 -BJD C87 C93 H7 119.742 1.50 -BJD C92 C93 H7 119.815 1.50 -BJD C93 C92 C91 120.273 1.50 -BJD C93 C92 H8 119.818 1.50 -BJD C91 C92 H8 119.909 1.50 -BJD C92 C91 C90 119.997 1.50 -BJD C92 C91 H9 119.998 1.50 -BJD C90 C91 H9 119.998 1.50 -BJD C89 C90 C91 120.273 1.50 -BJD C89 C90 H10 119.818 1.50 -BJD C91 C90 H10 119.909 1.50 -BJD C87 C89 C90 120.442 1.50 -BJD C87 C89 H11 119.742 1.50 -BJD C90 C89 H11 119.815 1.50 -BJD C69 C68 C66 121.295 1.50 -BJD C69 C68 H12 119.203 1.50 -BJD C66 C68 H12 119.502 1.50 -BJD C70 C71 C72 119.651 1.50 -BJD C70 C71 H13 120.044 1.50 -BJD C72 C71 H13 120.305 1.50 -BJD C71 C72 C66 120.440 1.50 -BJD C71 C72 H14 119.665 1.50 -BJD C66 C72 H14 119.894 1.50 -BJD C68 C66 C72 119.011 1.50 -BJD C68 C66 C64 120.315 1.50 -BJD C72 C66 C64 120.674 1.50 -BJD C66 C64 C62 177.489 1.61 -BJD C64 C62 C50 180.000 3.00 -BJD C49 C50 C62 119.926 1.50 -BJD C49 C50 C51 120.148 1.50 -BJD C62 C50 C51 119.925 1.50 -BJD C47 C49 C50 120.285 1.50 -BJD C47 C49 H15 119.774 1.50 -BJD C50 C49 H15 119.941 1.50 -BJD C50 C51 C52 120.219 1.50 -BJD C50 C51 CL6 120.513 1.50 -BJD C52 C51 CL6 119.268 1.50 -BJD C53 C52 C51 119.607 1.50 -BJD C53 C52 H16 120.280 1.50 -BJD C51 C52 H16 120.114 1.50 -BJD C47 C53 C52 120.698 1.50 -BJD C47 C53 H17 119.729 1.50 -BJD C52 C53 H17 119.573 1.50 -BJD C22 C47 C49 120.505 1.50 -BJD C22 C47 C53 120.452 1.50 -BJD C49 C47 C53 119.043 1.50 -BJD N21 C22 C23 110.102 1.50 -BJD N21 C22 C47 120.087 1.50 -BJD C23 C22 C47 129.811 1.50 -BJD N19 N21 C22 106.288 1.50 -BJD C24 C23 C22 107.271 1.55 -BJD C24 C23 C33 122.478 1.52 -BJD C22 C23 C33 130.251 2.34 -BJD C23 C33 N32 108.451 1.50 -BJD C23 C33 H18 110.691 1.50 -BJD C23 C33 H19 110.691 1.50 -BJD N32 C33 H18 109.928 1.50 -BJD N32 C33 H19 109.928 1.50 -BJD H18 C33 H19 108.071 1.50 -BJD C31 N32 C33 111.118 1.85 -BJD C31 N32 S39 117.111 2.28 -BJD C33 N32 S39 117.823 2.12 -BJD N32 S39 C41 107.070 1.78 -BJD N32 S39 O43 106.878 1.50 -BJD N32 S39 O45 106.878 1.50 -BJD C41 S39 O43 108.236 1.50 -BJD C41 S39 O45 108.236 1.50 -BJD O43 S39 O45 118.311 1.50 -BJD S39 C41 H20 109.337 1.50 -BJD S39 C41 H21 109.337 1.50 -BJD S39 C41 H22 109.337 1.50 -BJD H20 C41 H21 109.719 1.50 -BJD H20 C41 H22 109.719 1.50 -BJD H21 C41 H22 109.719 1.50 -BJD C30 C31 N32 110.691 1.50 -BJD C30 C31 H23 109.417 1.50 -BJD C30 C31 H24 109.417 1.50 -BJD N32 C31 H23 109.668 1.50 -BJD N32 C31 H24 109.668 1.50 -BJD H23 C31 H24 108.200 1.50 -BJD C24 C30 C31 107.976 1.50 -BJD C24 C30 H25 110.082 1.50 -BJD C24 C30 H26 110.082 1.50 -BJD C31 C30 H25 109.463 1.50 -BJD C31 C30 H26 109.463 1.50 -BJD H25 C30 H26 108.255 1.50 -BJD N19 C24 C30 126.655 1.77 -BJD N19 C24 C23 107.918 1.96 -BJD C30 C24 C23 125.427 1.68 -BJD C17 N19 N21 122.294 1.60 -BJD C17 N19 C24 129.285 1.82 -BJD N21 N19 C24 108.420 1.50 -BJD C15 C17 N19 112.560 1.50 -BJD C15 C17 H27 109.073 1.50 -BJD C15 C17 H28 109.073 1.50 -BJD N19 C17 H27 109.127 1.50 -BJD N19 C17 H28 109.127 1.50 -BJD H27 C17 H28 107.991 1.50 -BJD C13 C15 C17 113.440 2.25 -BJD C13 C15 H29 109.057 1.50 -BJD C13 C15 H30 109.057 1.50 -BJD C17 C15 H29 108.995 1.50 -BJD C17 C15 H30 108.995 1.50 -BJD H29 C15 H30 107.715 1.50 -BJD N2 C13 C15 113.885 1.66 -BJD N2 C13 H31 108.728 1.50 -BJD N2 C13 H32 108.728 1.50 -BJD C15 C13 H31 109.078 1.50 -BJD C15 C13 H32 109.078 1.50 -BJD H31 C13 H32 107.831 1.50 -BJD C1 N2 C3 108.582 1.50 -BJD C1 N2 C13 111.528 2.60 -BJD C3 N2 C13 111.528 2.60 -BJD C4 C3 N2 110.272 1.50 -BJD C4 C3 H34 109.668 1.50 -BJD C4 C3 H35 109.668 1.50 -BJD N2 C3 H34 109.589 1.50 -BJD N2 C3 H35 109.589 1.50 -BJD H34 C3 H35 108.316 1.50 -BJD O5 C4 C3 111.652 1.50 -BJD O5 C4 H36 109.195 1.50 -BJD O5 C4 H37 109.195 1.50 -BJD C3 C4 H36 109.301 1.50 -BJD C3 C4 H37 109.301 1.50 -BJD H36 C4 H37 108.175 1.50 -BJD C6 O5 C4 109.829 1.50 -BJD O5 C6 C1 111.652 1.50 -BJD O5 C6 H38 109.195 1.50 -BJD O5 C6 H39 109.195 1.50 -BJD C1 C6 H38 109.301 1.50 -BJD C1 C6 H39 109.301 1.50 -BJD H38 C6 H39 108.175 1.50 -BJD C6 C1 N2 110.272 1.50 -BJD C6 C1 H40 109.668 1.50 -BJD C6 C1 H41 109.668 1.50 -BJD N2 C1 H40 109.589 1.50 -BJD N2 C1 H41 109.589 1.50 -BJD H40 C1 H41 108.316 1.50 +BJD CL9 C70 C69 119.904 1.50 +BJD CL9 C70 C71 118.337 1.50 +BJD C69 C70 C71 121.759 1.50 +BJD C81 C69 C70 121.427 1.59 +BJD C81 C69 C68 120.883 2.06 +BJD C70 C69 C68 117.690 1.50 +BJD C69 C81 N83 112.759 3.00 +BJD C69 C81 H1 109.011 1.50 +BJD C69 C81 H2 109.011 1.50 +BJD N83 C81 H1 109.040 1.50 +BJD N83 C81 H2 109.040 1.50 +BJD H1 C81 H2 107.905 1.50 +BJD C81 N83 C85 111.984 1.50 +BJD C81 N83 H3 111.494 3.00 +BJD C85 N83 H3 111.494 3.00 +BJD N83 C85 C87 113.049 3.00 +BJD N83 C85 H5 109.040 1.50 +BJD N83 C85 H6 109.040 1.50 +BJD C87 C85 H5 109.042 1.50 +BJD C87 C85 H6 109.042 1.50 +BJD H5 C85 H6 107.905 1.50 +BJD C85 C87 C93 120.716 1.67 +BJD C85 C87 C89 120.716 1.67 +BJD C93 C87 C89 118.568 1.50 +BJD C87 C93 C92 120.461 1.50 +BJD C87 C93 H7 119.732 1.50 +BJD C92 C93 H7 119.807 1.50 +BJD C93 C92 C91 120.272 1.50 +BJD C93 C92 H8 119.809 1.50 +BJD C91 C92 H8 119.919 1.50 +BJD C92 C91 C90 119.965 1.50 +BJD C92 C91 H9 120.018 1.50 +BJD C90 C91 H9 120.018 1.50 +BJD C89 C90 C91 120.272 1.50 +BJD C89 C90 H10 119.809 1.50 +BJD C91 C90 H10 119.919 1.50 +BJD C87 C89 C90 120.461 1.50 +BJD C87 C89 H11 119.732 1.50 +BJD C90 C89 H11 119.807 1.50 +BJD C69 C68 C66 120.997 1.50 +BJD C69 C68 H12 119.329 1.50 +BJD C66 C68 H12 119.674 1.50 +BJD C70 C71 C72 119.524 1.50 +BJD C70 C71 H13 120.117 1.50 +BJD C72 C71 H13 120.359 1.50 +BJD C71 C72 C66 120.777 1.50 +BJD C71 C72 H14 119.501 1.50 +BJD C66 C72 H14 119.722 1.50 +BJD C68 C66 C72 119.254 1.50 +BJD C68 C66 C64 120.089 1.50 +BJD C72 C66 C64 120.657 1.50 +BJD C66 C64 C62 180.000 3.00 +BJD C64 C62 C50 180.000 3.00 +BJD C49 C50 C62 119.860 1.67 +BJD C49 C50 C51 119.462 1.50 +BJD C62 C50 C51 120.677 1.50 +BJD C47 C49 C50 121.027 1.50 +BJD C47 C49 H15 119.390 1.50 +BJD C50 C49 H15 119.583 1.50 +BJD C50 C51 C52 120.194 1.61 +BJD C50 C51 CL6 120.576 1.50 +BJD C52 C51 CL6 119.230 1.50 +BJD C53 C52 C51 119.603 1.50 +BJD C53 C52 H16 120.283 1.50 +BJD C51 C52 H16 120.113 1.50 +BJD C47 C53 C52 120.730 1.50 +BJD C47 C53 H17 119.711 1.50 +BJD C52 C53 H17 119.559 1.50 +BJD C22 C47 C49 120.521 1.50 +BJD C22 C47 C53 120.495 1.50 +BJD C49 C47 C53 118.984 1.50 +BJD N21 C22 C23 109.666 1.50 +BJD N21 C22 C47 119.825 1.50 +BJD C23 C22 C47 130.508 1.50 +BJD N19 N21 C22 105.277 1.50 +BJD C24 C23 C22 107.566 3.00 +BJD C24 C23 C33 120.825 1.50 +BJD C22 C23 C33 131.609 3.00 +BJD C23 C33 N32 108.303 1.50 +BJD C23 C33 H18 109.958 1.50 +BJD C23 C33 H19 109.958 1.50 +BJD N32 C33 H18 110.131 1.50 +BJD N32 C33 H19 110.131 1.50 +BJD H18 C33 H19 108.414 1.50 +BJD C31 N32 C33 114.365 1.50 +BJD C31 N32 S39 116.527 3.00 +BJD C33 N32 S39 117.287 3.00 +BJD N32 S39 C41 106.834 3.00 +BJD N32 S39 O43 107.358 2.11 +BJD N32 S39 O45 107.358 2.11 +BJD C41 S39 O43 108.401 1.50 +BJD C41 S39 O45 108.401 1.50 +BJD O43 S39 O45 118.411 1.50 +BJD S39 C41 H20 109.393 1.50 +BJD S39 C41 H21 109.393 1.50 +BJD S39 C41 H22 109.393 1.50 +BJD H20 C41 H21 109.613 1.50 +BJD H20 C41 H22 109.613 1.50 +BJD H21 C41 H22 109.613 1.50 +BJD C30 C31 N32 110.984 3.00 +BJD C30 C31 H23 109.252 1.50 +BJD C30 C31 H24 109.252 1.50 +BJD N32 C31 H23 109.688 1.50 +BJD N32 C31 H24 109.688 1.50 +BJD H23 C31 H24 108.071 1.50 +BJD C24 C30 C31 107.632 1.50 +BJD C24 C30 H25 109.770 1.50 +BJD C24 C30 H26 109.770 1.50 +BJD C31 C30 H25 110.075 1.50 +BJD C31 C30 H26 110.075 1.50 +BJD H25 C30 H26 108.416 1.50 +BJD N19 C24 C30 127.291 1.50 +BJD N19 C24 C23 106.711 1.50 +BJD C30 C24 C23 125.998 1.50 +BJD C17 N19 N21 121.166 1.50 +BJD C17 N19 C24 128.054 2.96 +BJD N21 N19 C24 110.779 1.50 +BJD C15 C17 N19 112.423 1.57 +BJD C15 C17 H27 109.107 1.50 +BJD C15 C17 H28 109.107 1.50 +BJD N19 C17 H27 109.148 1.50 +BJD N19 C17 H28 109.148 1.50 +BJD H27 C17 H28 107.982 1.50 +BJD C13 C15 C17 113.912 3.00 +BJD C13 C15 H29 111.019 3.00 +BJD C13 C15 H30 111.019 3.00 +BJD C17 C15 H29 108.998 1.50 +BJD C17 C15 H30 108.998 1.50 +BJD H29 C15 H30 108.301 1.50 +BJD N2 C13 C15 113.460 2.50 +BJD N2 C13 H31 108.786 1.50 +BJD N2 C13 H32 108.786 1.50 +BJD C15 C13 H31 108.960 1.50 +BJD C15 C13 H32 108.960 1.50 +BJD H31 C13 H32 107.914 1.50 +BJD C1 N2 C3 108.709 1.50 +BJD C1 N2 C13 111.320 3.00 +BJD C3 N2 C13 111.320 3.00 +BJD C4 C3 N2 110.238 1.50 +BJD C4 C3 H34 109.683 1.50 +BJD C4 C3 H35 109.683 1.50 +BJD N2 C3 H34 109.603 1.50 +BJD N2 C3 H35 109.603 1.50 +BJD H34 C3 H35 108.330 1.71 +BJD O5 C4 C3 111.608 1.50 +BJD O5 C4 H36 109.192 1.50 +BJD O5 C4 H37 109.192 1.50 +BJD C3 C4 H36 109.319 1.50 +BJD C3 C4 H37 109.319 1.50 +BJD H36 C4 H37 108.237 1.54 +BJD C6 O5 C4 109.840 1.50 +BJD O5 C6 C1 111.608 1.50 +BJD O5 C6 H38 109.192 1.50 +BJD O5 C6 H39 109.192 1.50 +BJD C1 C6 H38 109.319 1.50 +BJD C1 C6 H39 109.319 1.50 +BJD H38 C6 H39 108.237 1.54 +BJD C6 C1 N2 110.238 1.50 +BJD C6 C1 H40 109.683 1.50 +BJD C6 C1 H41 109.683 1.50 +BJD N2 C1 H40 109.603 1.50 +BJD N2 C1 H41 109.603 1.50 +BJD H40 C1 H41 108.330 1.71 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -388,54 +481,52 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BJD const_69 C87 C89 C90 C91 0.000 10.0 2 -BJD const_43 C64 C66 C68 C69 180.000 10.0 2 -BJD const_49 C70 C71 C72 C66 0.000 10.0 2 -BJD const_47 C64 C66 C72 C71 180.000 10.0 2 -BJD other_tor_1 C62 C64 C66 C68 90.000 10.0 1 -BJD other_tor_3 C50 C62 C64 C66 180.000 10.0 1 -BJD other_tor_4 C64 C62 C50 C49 90.000 10.0 1 -BJD const_14 C47 C49 C50 C62 180.000 10.0 2 -BJD const_84 C62 C50 C51 CL6 0.000 10.0 2 -BJD const_19 C22 C47 C49 C50 180.000 10.0 2 -BJD const_75 CL9 C70 C71 C72 180.000 10.0 2 -BJD const_36 C81 C69 C70 CL9 0.000 10.0 2 -BJD const_31 CL6 C51 C52 C53 180.000 10.0 2 -BJD const_25 C51 C52 C53 C47 0.000 10.0 2 -BJD const_23 C22 C47 C53 C52 180.000 10.0 2 -BJD sp2_sp2_3 N21 C22 C47 C49 0.000 5.0 2 -BJD const_sp2_sp2_1 C23 C22 N21 N19 0.000 5.0 2 -BJD const_77 N21 C22 C23 C24 0.000 10.0 2 -BJD const_sp2_sp2_4 C17 N19 N21 C22 180.000 5.0 2 -BJD sp2_sp3_19 C24 C23 C33 N32 0.000 10.0 6 -BJD const_sp2_sp2_9 C22 C23 C24 N19 0.000 5.0 2 -BJD sp3_sp3_47 C23 C33 N32 S39 180.000 10.0 3 -BJD sp3_sp3_96 C31 N32 S39 C41 60.000 10.0 3 -BJD sp3_sp3_41 C30 C31 N32 S39 60.000 10.0 3 -BJD const_38 C66 C68 C69 C81 180.000 10.0 2 -BJD sp2_sp3_14 C70 C69 C81 N83 -90.000 10.0 6 -BJD sp3_sp3_100 H20 C41 S39 O43 180.000 10.0 3 -BJD sp3_sp3_31 C24 C30 C31 N32 60.000 10.0 3 -BJD sp2_sp3_4 N19 C24 C30 C31 180.000 10.0 6 -BJD const_sp2_sp2_8 C30 C24 N19 C17 0.000 5.0 2 -BJD sp2_sp3_8 N21 N19 C17 C15 -90.000 10.0 6 -BJD sp3_sp3_73 C13 C15 C17 N19 180.000 10.0 3 -BJD sp3_sp3_64 N2 C13 C15 C17 180.000 10.0 3 -BJD sp3_sp3_83 C69 C81 N83 C85 -60.000 10.0 3 -BJD sp3_sp3_59 C15 C13 N2 C1 -60.000 10.0 3 -BJD sp3_sp3_53 C4 C3 N2 C13 -60.000 10.0 3 -BJD sp3_sp3_2 C6 C1 N2 C13 180.000 10.0 3 -BJD sp3_sp3_22 N2 C3 C4 O5 60.000 10.0 3 -BJD sp3_sp3_19 C3 C4 O5 C6 -60.000 10.0 3 -BJD sp3_sp3_16 C1 C6 O5 C4 60.000 10.0 3 -BJD sp3_sp3_7 N2 C1 C6 O5 -60.000 10.0 3 -BJD sp3_sp3_88 C87 C85 N83 C81 180.000 10.0 3 -BJD sp2_sp3_26 C93 C87 C85 N83 -90.000 10.0 6 -BJD const_87 C85 C87 C89 C90 180.000 10.0 2 -BJD const_55 C85 C87 C93 C92 180.000 10.0 2 -BJD const_57 C91 C92 C93 C87 0.000 10.0 2 -BJD const_61 C90 C91 C92 C93 0.000 10.0 2 -BJD const_65 C89 C90 C91 C92 0.000 10.0 2 +BJD const_0 C87 C89 C90 C91 0.000 0.0 1 +BJD const_1 C64 C66 C68 C69 180.000 0.0 1 +BJD const_2 C70 C71 C72 C66 0.000 0.0 1 +BJD const_3 C64 C66 C72 C71 180.000 0.0 1 +BJD const_4 C47 C49 C50 C62 180.000 0.0 1 +BJD const_5 C62 C50 C51 CL6 0.000 0.0 1 +BJD const_6 C22 C47 C49 C50 180.000 0.0 1 +BJD const_7 CL9 C70 C71 C72 180.000 0.0 1 +BJD const_8 C81 C69 C70 CL9 0.000 0.0 1 +BJD const_9 CL6 C51 C52 C53 180.000 0.0 1 +BJD const_10 C51 C52 C53 C47 0.000 0.0 1 +BJD const_11 C22 C47 C53 C52 180.000 0.0 1 +BJD sp2_sp2_1 N21 C22 C47 C49 0.000 5.0 2 +BJD const_12 C23 C22 N21 N19 0.000 0.0 1 +BJD const_13 N21 C22 C23 C24 0.000 0.0 1 +BJD const_14 C17 N19 N21 C22 180.000 0.0 1 +BJD sp2_sp3_1 C24 C23 C33 N32 0.000 20.0 6 +BJD const_15 C22 C23 C24 N19 0.000 0.0 1 +BJD sp3_sp3_1 C23 C33 N32 S39 180.000 10.0 3 +BJD sp3_sp3_2 C31 N32 S39 C41 60.000 10.0 3 +BJD sp3_sp3_3 C30 C31 N32 S39 60.000 10.0 3 +BJD const_16 C66 C68 C69 C81 180.000 0.0 1 +BJD sp2_sp3_2 C70 C69 C81 N83 -90.000 20.0 6 +BJD sp3_sp3_4 H20 C41 S39 O43 180.000 10.0 3 +BJD sp3_sp3_5 C24 C30 C31 N32 60.000 10.0 3 +BJD sp2_sp3_3 N19 C24 C30 C31 180.000 20.0 6 +BJD const_17 C30 C24 N19 C17 0.000 0.0 1 +BJD sp2_sp3_4 N21 N19 C17 C15 -90.000 20.0 6 +BJD sp3_sp3_6 C13 C15 C17 N19 180.000 10.0 3 +BJD sp3_sp3_7 N2 C13 C15 C17 180.000 10.0 3 +BJD sp3_sp3_8 C69 C81 N83 C85 -60.000 10.0 3 +BJD sp3_sp3_9 C15 C13 N2 C1 -60.000 10.0 3 +BJD sp3_sp3_10 C4 C3 N2 C13 -60.000 10.0 3 +BJD sp3_sp3_11 C6 C1 N2 C13 180.000 10.0 3 +BJD sp3_sp3_12 N2 C3 C4 O5 60.000 10.0 3 +BJD sp3_sp3_13 C3 C4 O5 C6 -60.000 10.0 3 +BJD sp3_sp3_14 C1 C6 O5 C4 60.000 10.0 3 +BJD sp3_sp3_15 N2 C1 C6 O5 -60.000 10.0 3 +BJD sp3_sp3_16 C87 C85 N83 C81 180.000 10.0 3 +BJD sp2_sp3_5 C93 C87 C85 N83 -90.000 20.0 6 +BJD const_18 C85 C87 C89 C90 180.000 0.0 1 +BJD const_19 C85 C87 C93 C92 180.000 0.0 1 +BJD const_20 C91 C92 C93 C87 0.000 0.0 1 +BJD const_21 C90 C91 C92 C93 0.000 0.0 1 +BJD const_22 C89 C90 C91 C92 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -444,79 +535,123 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -BJD chir_1 N32 S39 C33 C31 positive -BJD chir_2 S39 O43 O45 N32 both -BJD chir_3 N2 C1 C3 C13 both -BJD chir_4 N83 C81 C85 H3 both +BJD chir_1 N32 S39 C33 C31 both +BJD chir_2 S39 O43 O45 N32 both +BJD chir_3 N2 C1 C3 C13 both +BJD chir_4 N83 C81 C85 H3 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -BJD plan-1 C85 0.020 -BJD plan-1 C87 0.020 -BJD plan-1 C89 0.020 -BJD plan-1 C90 0.020 -BJD plan-1 C91 0.020 -BJD plan-1 C92 0.020 -BJD plan-1 C93 0.020 -BJD plan-1 H10 0.020 -BJD plan-1 H11 0.020 -BJD plan-1 H7 0.020 -BJD plan-1 H8 0.020 -BJD plan-1 H9 0.020 -BJD plan-2 C64 0.020 -BJD plan-2 C66 0.020 -BJD plan-2 C68 0.020 -BJD plan-2 C69 0.020 -BJD plan-2 C70 0.020 -BJD plan-2 C71 0.020 -BJD plan-2 C72 0.020 -BJD plan-2 C81 0.020 -BJD plan-2 CL9 0.020 -BJD plan-2 H12 0.020 -BJD plan-2 H13 0.020 -BJD plan-2 H14 0.020 -BJD plan-3 C22 0.020 -BJD plan-3 C47 0.020 -BJD plan-3 C49 0.020 -BJD plan-3 C50 0.020 -BJD plan-3 C51 0.020 -BJD plan-3 C52 0.020 -BJD plan-3 C53 0.020 -BJD plan-3 C62 0.020 -BJD plan-3 CL6 0.020 -BJD plan-3 H15 0.020 -BJD plan-3 H16 0.020 -BJD plan-3 H17 0.020 -BJD plan-4 C17 0.020 -BJD plan-4 C22 0.020 -BJD plan-4 C23 0.020 -BJD plan-4 C24 0.020 -BJD plan-4 C30 0.020 -BJD plan-4 C33 0.020 -BJD plan-4 C47 0.020 -BJD plan-4 N19 0.020 -BJD plan-4 N21 0.020 +BJD plan-1 C85 0.020 +BJD plan-1 C87 0.020 +BJD plan-1 C89 0.020 +BJD plan-1 C90 0.020 +BJD plan-1 C91 0.020 +BJD plan-1 C92 0.020 +BJD plan-1 C93 0.020 +BJD plan-1 H10 0.020 +BJD plan-1 H11 0.020 +BJD plan-1 H7 0.020 +BJD plan-1 H8 0.020 +BJD plan-1 H9 0.020 +BJD plan-2 C64 0.020 +BJD plan-2 C66 0.020 +BJD plan-2 C68 0.020 +BJD plan-2 C69 0.020 +BJD plan-2 C70 0.020 +BJD plan-2 C71 0.020 +BJD plan-2 C72 0.020 +BJD plan-2 C81 0.020 +BJD plan-2 CL9 0.020 +BJD plan-2 H12 0.020 +BJD plan-2 H13 0.020 +BJD plan-2 H14 0.020 +BJD plan-3 C22 0.020 +BJD plan-3 C47 0.020 +BJD plan-3 C49 0.020 +BJD plan-3 C50 0.020 +BJD plan-3 C51 0.020 +BJD plan-3 C52 0.020 +BJD plan-3 C53 0.020 +BJD plan-3 C62 0.020 +BJD plan-3 CL6 0.020 +BJD plan-3 H15 0.020 +BJD plan-3 H16 0.020 +BJD plan-3 H17 0.020 +BJD plan-4 C17 0.020 +BJD plan-4 C22 0.020 +BJD plan-4 C23 0.020 +BJD plan-4 C24 0.020 +BJD plan-4 C30 0.020 +BJD plan-4 C33 0.020 +BJD plan-4 C47 0.020 +BJD plan-4 N19 0.020 +BJD plan-4 N21 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +BJD ring-1 C87 YES +BJD ring-1 C93 YES +BJD ring-1 C92 YES +BJD ring-1 C91 YES +BJD ring-1 C90 YES +BJD ring-1 C89 YES +BJD ring-2 C70 YES +BJD ring-2 C69 YES +BJD ring-2 C68 YES +BJD ring-2 C71 YES +BJD ring-2 C72 YES +BJD ring-2 C66 YES +BJD ring-3 C50 YES +BJD ring-3 C49 YES +BJD ring-3 C51 YES +BJD ring-3 C52 YES +BJD ring-3 C53 YES +BJD ring-3 C47 YES +BJD ring-4 C22 YES +BJD ring-4 N21 YES +BJD ring-4 C23 YES +BJD ring-4 C24 YES +BJD ring-4 N19 YES +BJD ring-5 C23 NO +BJD ring-5 C33 NO +BJD ring-5 N32 NO +BJD ring-5 C31 NO +BJD ring-5 C30 NO +BJD ring-5 C24 NO +BJD ring-6 N2 NO +BJD ring-6 C3 NO +BJD ring-6 C4 NO +BJD ring-6 O5 NO +BJD ring-6 C6 NO +BJD ring-6 C1 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -BJD SMILES ACDLabs 12.01 Clc1c(cc(cc1)C#Cc2c(ccc(c2)c4c3CN(S(=O)(=O)C)CCc3n(n4)CCCN5CCOCC5)Cl)CNCc6ccccc6 -BJD InChI InChI 1.03 InChI=1S/C36H39Cl2N5O3S/c1-47(44,45)42-17-14-35-32(26-42)36(40-43(35)16-5-15-41-18-20-46-21-19-41)30-11-13-33(37)29(23-30)10-8-27-9-12-34(38)31(22-27)25-39-24-28-6-3-2-4-7-28/h2-4,6-7,9,11-13,22-23,39H,5,14-21,24-26H2,1H3 -BJD InChIKey InChI 1.03 IZBBHSKSQLPYHT-UHFFFAOYSA-N -BJD SMILES_CANONICAL CACTVS 3.385 C[S](=O)(=O)N1CCc2n(CCCN3CCOCC3)nc(c2C1)c4ccc(Cl)c(c4)C#Cc5ccc(Cl)c(CNCc6ccccc6)c5 -BJD SMILES CACTVS 3.385 C[S](=O)(=O)N1CCc2n(CCCN3CCOCC3)nc(c2C1)c4ccc(Cl)c(c4)C#Cc5ccc(Cl)c(CNCc6ccccc6)c5 -BJD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CS(=O)(=O)N1CCc2c(c(nn2CCCN3CCOCC3)c4ccc(c(c4)C#Cc5ccc(c(c5)CNCc6ccccc6)Cl)Cl)C1 -BJD SMILES "OpenEye OEToolkits" 2.0.6 CS(=O)(=O)N1CCc2c(c(nn2CCCN3CCOCC3)c4ccc(c(c4)C#Cc5ccc(c(c5)CNCc6ccccc6)Cl)Cl)C1 +BJD SMILES ACDLabs 12.01 "Clc1c(cc(cc1)C#Cc2c(ccc(c2)c4c3CN(S(=O)(=O)C)CCc3n(n4)CCCN5CCOCC5)Cl)CNCc6ccccc6" +BJD InChI InChI 1.03 "InChI=1S/C36H39Cl2N5O3S/c1-47(44,45)42-17-14-35-32(26-42)36(40-43(35)16-5-15-41-18-20-46-21-19-41)30-11-13-33(37)29(23-30)10-8-27-9-12-34(38)31(22-27)25-39-24-28-6-3-2-4-7-28/h2-4,6-7,9,11-13,22-23,39H,5,14-21,24-26H2,1H3" +BJD InChIKey InChI 1.03 IZBBHSKSQLPYHT-UHFFFAOYSA-N +BJD SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)N1CCc2n(CCCN3CCOCC3)nc(c2C1)c4ccc(Cl)c(c4)C#Cc5ccc(Cl)c(CNCc6ccccc6)c5" +BJD SMILES CACTVS 3.385 "C[S](=O)(=O)N1CCc2n(CCCN3CCOCC3)nc(c2C1)c4ccc(Cl)c(c4)C#Cc5ccc(Cl)c(CNCc6ccccc6)c5" +BJD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)N1CCc2c(c(nn2CCCN3CCOCC3)c4ccc(c(c4)C#Cc5ccc(c(c5)CNCc6ccccc6)Cl)Cl)C1" +BJD SMILES "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)N1CCc2c(c(nn2CCCN3CCOCC3)c4ccc(c(c4)C#Cc5ccc(c(c5)CNCc6ccccc6)Cl)Cl)C1" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -BJD acedrg 243 "dictionary generator" -BJD acedrg_database 11 "data source" -BJD rdkit 2017.03.2 "Chemoinformatics tool" -BJD refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BJD acedrg 326 "dictionary generator" +BJD acedrg_database 12 "data source" +BJD rdkit 2023.03.3 "Chemoinformatics tool" +BJD servalcat 0.4.120 'optimization tool' diff --git a/b/BJS.cif b/b/BJS.cif index 83ab9b7dc..b9feb259a 100644 --- a/b/BJS.cif +++ b/b/BJS.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,214 +7,311 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BJS BJS 2-(3-[3-({3-[(benzylamino)methyl]-4-chlorophenyl}ethynyl)-4-chlorophenyl]-1-{3-[(3S)-3-methylmorpholin-4-yl]propyl}-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoacetamide NON-POLYMER 90 49 . -# +BJS BJS "2-(3-[3-({3-[(benzylamino)methyl]-4-chlorophenyl}ethynyl)-4-chlorophenyl]-1-{3-[(3S)-3-methylmorpholin-4-yl]propyl}-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoacetamide" NON-POLYMER 90 49 . + data_comp_BJS -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BJS C34 C CH2 0 -9.684 0.871 13.704 -BJS C30 C CH2 0 -7.209 1.410 13.540 -BJS C32 C CH2 0 -8.299 0.381 13.303 -BJS N5 N NT 0 -7.586 6.598 13.086 -BJS C24 C C 0 -5.327 7.508 12.878 -BJS C20 C C 0 -6.547 7.398 13.476 -BJS C1 C CR56 0 -7.547 4.570 11.776 -BJS C2 C CR56 0 -7.563 3.861 12.936 -BJS C6 C CH2 0 -7.799 6.045 11.744 -BJS C4 C CH2 0 -8.360 5.859 14.103 -BJS C3 C CH2 0 -7.808 4.453 14.280 -BJS C15 C CR5 0 -7.279 3.640 10.755 -BJS C38 C CH2 0 -11.116 -0.196 12.040 -BJS C39 C CH2 0 -12.370 -1.014 11.862 -BJS C41 C CH2 0 -11.943 -2.227 13.825 -BJS C42 C CH1 0 -10.674 -1.423 14.093 -BJS C49 C CH3 0 -10.349 -1.390 15.581 -BJS C51 C CR6 0 -7.149 3.835 9.297 -BJS C53 C CR16 0 -7.990 4.722 8.624 -BJS C54 C CR6 0 -7.864 4.904 7.244 -BJS C55 C CR6 0 -6.880 4.194 6.535 -BJS C56 C CR16 0 -6.045 3.315 7.205 -BJS C57 C CR16 0 -6.179 3.140 8.573 -BJS C66 C CSP 0 -8.729 5.822 6.553 -BJS C68 C CSP 0 -9.402 6.730 6.119 -BJS C70 C CR6 0 -10.047 7.820 5.437 -BJS C72 C CR16 0 -10.835 8.733 6.142 -BJS C73 C CR16 0 -11.446 9.786 5.482 -BJS C74 C CR6 0 -11.271 9.936 4.114 -BJS C75 C CR6 0 -10.486 9.044 3.373 -BJS C76 C CR16 0 -9.881 7.995 4.056 -BJS C85 C CH2 0 -10.277 9.189 1.878 -BJS C89 C CH2 0 -8.991 11.263 1.659 -BJS C91 C CR6 0 -7.645 11.871 1.344 -BJS C93 C CR16 0 -7.251 12.073 0.026 -BJS C94 C CR16 0 -6.011 12.630 -0.262 -BJS C95 C CR16 0 -5.156 12.988 0.762 -BJS C96 C CR16 0 -5.536 12.791 2.072 -BJS C97 C CR16 0 -6.775 12.234 2.365 -BJS N13 N NR5 0 -7.307 2.557 12.640 -BJS N14 N NRD5 0 -7.134 2.424 11.299 -BJS N28 N NT3 1 -4.711 6.448 12.040 -BJS N36 N NT 0 -10.788 -0.081 13.464 -BJS N87 N NT1 0 -8.993 9.804 1.535 -BJS O22 O O 0 -6.752 8.225 14.370 -BJS O26 O O 0 -4.670 8.534 12.991 -BJS O40 O O2 0 -12.237 -2.313 12.430 -BJS CL3 CL CL 0 -12.070 11.288 3.344 -BJS CL4 CL CL 0 -6.692 4.398 4.818 -BJS H1 H H 0 -9.874 1.695 13.216 -BJS H2 H H 0 -9.670 1.099 14.654 -BJS H3 H H 0 -6.338 0.983 13.416 -BJS H4 H H 0 -7.261 1.719 14.466 -BJS H5 H H 0 -8.304 0.140 12.353 -BJS H6 H H 0 -8.082 -0.427 13.813 -BJS H7 H H 0 -8.725 6.225 11.476 -BJS H8 H H 0 -7.212 6.488 11.098 -BJS H9 H H 0 -9.316 5.803 13.813 -BJS H10 H H 0 -8.326 6.339 14.980 -BJS H11 H H 0 -6.982 4.490 14.788 -BJS H12 H H 0 -8.448 3.914 14.774 -BJS H13 H H 0 -10.373 -0.628 11.564 -BJS H14 H H 0 -11.251 0.699 11.656 -BJS H15 H H 0 -13.121 -0.551 12.286 -BJS H16 H H 0 -12.566 -1.099 10.908 -BJS H17 H H 0 -12.705 -1.803 14.294 -BJS H18 H H 0 -11.834 -3.141 14.190 -BJS H19 H H 0 -9.933 -1.894 13.642 -BJS H20 H H 0 -10.537 -2.257 15.976 -BJS H21 H H 0 -10.891 -0.713 16.017 -BJS H22 H H 0 -9.409 -1.179 15.705 -BJS H23 H H 0 -8.640 5.193 9.098 -BJS H24 H H 0 -5.389 2.839 6.731 -BJS H25 H H 0 -5.610 2.543 9.017 -BJS H26 H H 0 -10.954 8.632 7.068 -BJS H27 H H 0 -11.978 10.397 5.957 -BJS H28 H H 0 -9.346 7.383 3.574 -BJS H29 H H 0 -11.005 9.717 1.491 -BJS H30 H H 0 -10.316 8.297 1.472 -BJS H31 H H 0 -9.662 11.639 1.049 -BJS H32 H H 0 -9.245 11.511 2.573 -BJS H33 H H 0 -7.831 11.830 -0.678 -BJS H34 H H 0 -5.753 12.764 -1.160 -BJS H35 H H 0 -4.314 13.366 0.564 -BJS H36 H H 0 -4.953 13.035 2.774 -BJS H37 H H 0 -7.028 12.102 3.265 -BJS H38 H H 0 -4.998 5.643 12.316 -BJS H39 H H 0 -3.814 6.487 12.132 -BJS H40 H H 0 -4.926 6.586 11.177 -BJS H41 H H 0 -8.319 9.437 2.014 +BJS C34 C1 C CH2 0 -9.154 0.912 13.978 +BJS C30 C2 C CH2 0 -6.672 1.693 13.711 +BJS C32 C3 C CH2 0 -7.692 0.560 13.628 +BJS N5 N1 N NH0 0 -8.207 6.673 13.108 +BJS C24 C4 C C 0 -6.838 8.756 12.753 +BJS C20 C5 C C 0 -7.715 7.951 13.441 +BJS C1 C6 C CR56 0 -7.574 4.662 11.835 +BJS C2 C7 C CR56 0 -7.534 3.991 13.023 +BJS C6 C8 C CH2 0 -8.179 6.039 11.780 +BJS C4 C9 C CH2 0 -8.838 5.799 14.116 +BJS C3 C10 C CH2 0 -8.020 4.519 14.338 +BJS C15 C11 C CR5 0 -7.032 3.791 10.862 +BJS C38 C12 C CH2 0 -10.560 0.002 12.158 +BJS C39 C13 C CH2 0 -11.730 -0.882 11.809 +BJS C41 C14 C CH2 0 -11.391 -2.283 13.731 +BJS C42 C15 C CH1 0 -10.272 -1.377 14.261 +BJS C49 C16 C CH3 0 -10.330 -1.402 15.795 +BJS C51 C17 C CR6 0 -6.783 3.966 9.407 +BJS C53 C18 C CR16 0 -7.607 4.776 8.628 +BJS C54 C19 C CR6 0 -7.400 4.920 7.267 +BJS C55 C20 C CR6 0 -6.376 4.218 6.654 +BJS C56 C21 C CR16 0 -5.565 3.384 7.401 +BJS C57 C22 C CR16 0 -5.786 3.240 8.758 +BJS C66 C23 C CSP 0 -8.256 5.791 6.513 +BJS C68 C24 C CSP 0 -8.994 6.520 5.921 +BJS C70 C25 C CR6 0 -9.890 7.398 5.233 +BJS C72 C26 C CR16 0 -10.855 8.117 5.929 +BJS C73 C27 C CR16 0 -11.718 8.967 5.255 +BJS C74 C28 C CR6 0 -11.614 9.095 3.880 +BJS C75 C29 C CR6 0 -10.658 8.388 3.149 +BJS C76 C30 C CR16 0 -9.804 7.541 3.847 +BJS C85 C31 C CH2 0 -10.517 8.507 1.641 +BJS C89 C32 C CH2 0 -9.436 10.697 1.270 +BJS C91 C33 C CR6 0 -8.100 11.395 1.128 +BJS C93 C34 C CR16 0 -7.699 11.933 -0.089 +BJS C94 C35 C CR16 0 -6.473 12.569 -0.208 +BJS C95 C36 C CR16 0 -5.638 12.674 0.879 +BJS C96 C37 C CR16 0 -6.020 12.145 2.088 +BJS C97 C38 C CR16 0 -7.244 11.508 2.216 +BJS N13 N2 N NH0 0 -6.954 2.790 12.782 +BJS N14 N3 N N20 0 -6.623 2.668 11.470 +BJS N28 N4 N NT3 1 -5.879 8.358 11.738 +BJS N36 N5 N N30 0 -10.265 -0.023 13.603 +BJS N87 N6 N N31 0 -9.327 9.238 1.199 +BJS O22 O1 O O 0 -8.229 8.498 14.426 +BJS O26 O2 O O 0 -6.847 9.959 12.994 +BJS O40 O3 O O2 0 -11.539 -2.207 12.310 +BJS CL3 CL1 CL CL 0 -12.730 10.182 3.089 +BJS CL4 CL2 CL CL 0 -6.094 4.374 4.946 +BJS H1 H1 H H 0 -9.193 1.059 14.944 +BJS H2 H2 H H 0 -9.354 1.778 13.570 +BJS H3 H3 H H 0 -6.647 2.033 14.628 +BJS H4 H4 H H 0 -5.785 1.331 13.507 +BJS H5 H5 H H 0 -7.658 0.190 12.718 +BJS H6 H6 H H 0 -7.407 -0.149 14.246 +BJS H7 H7 H H 0 -9.094 5.976 11.432 +BJS H8 H8 H H 0 -7.673 6.590 11.152 +BJS H9 H9 H H 0 -9.753 5.557 13.821 +BJS H10 H10 H H 0 -8.921 6.276 14.978 +BJS H11 H11 H H 0 -7.254 4.712 14.919 +BJS H12 H12 H H 0 -8.579 3.846 14.780 +BJS H13 H13 H H 0 -10.763 0.930 11.877 +BJS H14 H14 H H 0 -9.766 -0.303 11.650 +BJS H15 H15 H H 0 -11.827 -0.919 10.833 +BJS H16 H16 H H 0 -12.555 -0.499 12.183 +BJS H17 H17 H H 0 -11.192 -3.221 13.978 +BJS H18 H18 H H 0 -12.251 -2.036 14.159 +BJS H19 H19 H H 0 -9.417 -1.815 14.003 +BJS H20 H20 H H 0 -10.392 -2.320 16.112 +BJS H21 H21 H H 0 -11.107 -0.903 16.101 +BJS H22 H22 H H 0 -9.526 -0.998 16.162 +BJS H23 H23 H H 0 -8.302 5.253 9.034 +BJS H24 H24 H H 0 -4.871 2.909 6.984 +BJS H25 H25 H H 0 -5.220 2.682 9.254 +BJS H26 H26 H H 0 -10.923 8.029 6.862 +BJS H27 H27 H H 0 -12.370 9.453 5.725 +BJS H28 H28 H H 0 -9.152 7.058 3.372 +BJS H29 H29 H H 0 -10.474 7.599 1.265 +BJS H30 H30 H H 0 -11.319 8.933 1.266 +BJS H31 H31 H H 0 -10.039 11.007 0.557 +BJS H32 H32 H H 0 -9.836 10.957 2.132 +BJS H33 H33 H H 0 -8.267 11.866 -0.840 +BJS H34 H34 H H 0 -6.212 12.932 -1.040 +BJS H35 H35 H H 0 -4.804 13.107 0.795 +BJS H36 H36 H H 0 -5.448 12.216 2.835 +BJS H37 H37 H H 0 -7.499 11.148 3.050 +BJS H38 H38 H H 0 -5.183 8.934 11.729 +BJS H39 H39 H H 0 -6.273 8.366 10.927 +BJS H40 H40 H H 0 -5.571 7.530 11.914 +BJS H41 H41 H H 0 -8.608 8.943 1.593 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BJS C34 C(N[6]C[6]2)(CCHH)(H)2 +BJS C30 C(N[5a]C[5a,6]N[5a])(CCHH)(H)2 +BJS C32 C(CN[5a]HH)(CN[6]HH)(H)2 +BJS N5 N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CCO){2|C<3>,2|H<1>} +BJS C24 C(CN[6]O)(NH3)(O) +BJS C20 C(N[6]C[6]2)(CNO)(O) +BJS C1 C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[6a]N[5a])(C[6]N[6]HH){2|C<4>,2|H<1>,3|C<3>} +BJS C2 C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a]C)(C[6]C[6]HH){1|C<3>,1|N<3>,4|H<1>} +BJS C6 C[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,1|N<2>,1|N<3>,2|H<1>} +BJS C4 C[6](C[6]C[5a,6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|N<3>,2|H<1>} +BJS C3 C[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]HH)(H)2{1|N<2>,2|C<3>,2|C<4>} +BJS C15 C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,2|C<3>,2|C<4>,4|H<1>} +BJS C38 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|H<1>,2|C<4>} +BJS C39 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +BJS C41 C[6](C[6]N[6]CH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +BJS C42 C[6](C[6]O[6]HH)(N[6]C[6]C)(CH3)(H){1|C<4>,2|H<1>} +BJS C49 C(C[6]C[6]N[6]H)(H)3 +BJS C51 C[6a](C[5a]C[5a,6]N[5a])(C[6a]C[6a]H)2{1|C<2>,1|C<4>,1|H<1>,1|N<3>,2|C<3>} +BJS C53 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>} +BJS C54 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC){1|H<1>,2|C<3>} +BJS C55 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(Cl){1|C<3>,2|H<1>} +BJS C56 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<2>,2|C<3>} +BJS C57 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>} +BJS C66 C(C[6a]C[6a]2)(CC[6a]) +BJS C68 C(C[6a]C[6a]2)(CC[6a]) +BJS C70 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|C<4>,1|H<1>} +BJS C72 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|H<1>} +BJS C73 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>} +BJS C74 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(Cl){1|C<3>,2|H<1>} +BJS C75 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CHHN){1|C<2>,1|C<3>,1|H<1>} +BJS C76 C[6a](C[6a]C[6a]C)2(H){1|Cl<1>,1|C<3>,1|H<1>} +BJS C85 C(C[6a]C[6a]2)(NCH)(H)2 +BJS C89 C(C[6a]C[6a]2)(NCH)(H)2 +BJS C91 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +BJS C93 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BJS C94 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +BJS C95 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +BJS C96 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +BJS C97 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BJS N13 N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a])(CCHH){1|C<3>,2|C<4>,2|H<1>} +BJS N14 N[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C){2|C<3>,2|C<4>} +BJS N28 N(CCO)(H)3 +BJS N36 N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH){1|O<2>,4|H<1>} +BJS N87 N(CC[6a]HH)2(H) +BJS O22 O(CN[6]C) +BJS O26 O(CCN) +BJS O40 O[6](C[6]C[6]HH)2{1|C<4>,1|N<3>,3|H<1>} +BJS CL3 Cl(C[6a]C[6a]2) +BJS CL4 Cl(C[6a]C[6a]2) +BJS H1 H(CN[6]CH) +BJS H2 H(CN[6]CH) +BJS H3 H(CN[5a]CH) +BJS H4 H(CN[5a]CH) +BJS H5 H(CCCH) +BJS H6 H(CCCH) +BJS H7 H(C[6]C[5a,6]N[6]H) +BJS H8 H(C[6]C[5a,6]N[6]H) +BJS H9 H(C[6]C[6]N[6]H) +BJS H10 H(C[6]C[6]N[6]H) +BJS H11 H(C[6]C[5a,6]C[6]H) +BJS H12 H(C[6]C[5a,6]C[6]H) +BJS H13 H(C[6]C[6]N[6]H) +BJS H14 H(C[6]C[6]N[6]H) +BJS H15 H(C[6]C[6]O[6]H) +BJS H16 H(C[6]C[6]O[6]H) +BJS H17 H(C[6]C[6]O[6]H) +BJS H18 H(C[6]C[6]O[6]H) +BJS H19 H(C[6]C[6]N[6]C) +BJS H20 H(CC[6]HH) +BJS H21 H(CC[6]HH) +BJS H22 H(CC[6]HH) +BJS H23 H(C[6a]C[6a]2) +BJS H24 H(C[6a]C[6a]2) +BJS H25 H(C[6a]C[6a]2) +BJS H26 H(C[6a]C[6a]2) +BJS H27 H(C[6a]C[6a]2) +BJS H28 H(C[6a]C[6a]2) +BJS H29 H(CC[6a]HN) +BJS H30 H(CC[6a]HN) +BJS H31 H(CC[6a]HN) +BJS H32 H(CC[6a]HN) +BJS H33 H(C[6a]C[6a]2) +BJS H34 H(C[6a]C[6a]2) +BJS H35 H(C[6a]C[6a]2) +BJS H36 H(C[6a]C[6a]2) +BJS H37 H(C[6a]C[6a]2) +BJS H38 H(NCHH) +BJS H39 H(NCHH) +BJS H40 H(NCHH) +BJS H41 H(NCC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BJS C93 C94 DOUBLE y 1.386 0.0100 1.386 0.0100 -BJS C94 C95 SINGLE y 1.376 0.0124 1.376 0.0124 -BJS C91 C93 SINGLE y 1.386 0.0100 1.386 0.0100 -BJS C95 C96 DOUBLE y 1.374 0.0127 1.374 0.0127 -BJS C89 C91 SINGLE n 1.509 0.0100 1.509 0.0100 -BJS C91 C97 DOUBLE y 1.386 0.0100 1.386 0.0100 -BJS C96 C97 SINGLE y 1.386 0.0100 1.386 0.0100 -BJS C89 N87 SINGLE n 1.463 0.0100 1.463 0.0100 -BJS C85 N87 SINGLE n 1.463 0.0100 1.463 0.0100 -BJS C75 C85 SINGLE n 1.506 0.0179 1.506 0.0179 -BJS C75 C76 DOUBLE y 1.385 0.0100 1.385 0.0100 -BJS C74 C75 SINGLE y 1.392 0.0100 1.392 0.0100 -BJS C70 C76 SINGLE y 1.396 0.0119 1.396 0.0119 -BJS C74 CL3 SINGLE n 1.746 0.0134 1.746 0.0134 -BJS C55 CL4 SINGLE n 1.739 0.0102 1.739 0.0102 -BJS C73 C74 DOUBLE y 1.384 0.0100 1.384 0.0100 -BJS C68 C70 SINGLE n 1.437 0.0100 1.437 0.0100 -BJS C70 C72 DOUBLE y 1.394 0.0102 1.394 0.0102 -BJS C66 C68 TRIPLE n 1.196 0.0181 1.196 0.0181 -BJS C72 C73 SINGLE y 1.382 0.0100 1.382 0.0100 -BJS C55 C56 DOUBLE y 1.380 0.0128 1.380 0.0128 -BJS C54 C55 SINGLE y 1.397 0.0142 1.397 0.0142 -BJS C54 C66 SINGLE n 1.437 0.0100 1.437 0.0100 -BJS C56 C57 SINGLE y 1.382 0.0100 1.382 0.0100 -BJS C53 C54 DOUBLE y 1.394 0.0100 1.394 0.0100 -BJS C51 C57 DOUBLE y 1.390 0.0100 1.390 0.0100 -BJS C51 C53 SINGLE y 1.391 0.0100 1.391 0.0100 -BJS C15 C51 SINGLE n 1.476 0.0100 1.476 0.0100 -BJS C38 C39 SINGLE n 1.506 0.0100 1.506 0.0100 -BJS C39 O40 SINGLE n 1.422 0.0100 1.422 0.0100 -BJS C15 N14 DOUBLE y 1.339 0.0100 1.339 0.0100 -BJS C1 C15 SINGLE y 1.411 0.0100 1.411 0.0100 -BJS C38 N36 SINGLE n 1.461 0.0101 1.461 0.0101 -BJS N13 N14 SINGLE y 1.355 0.0102 1.355 0.0102 -BJS C24 N28 SINGLE n 1.477 0.0200 1.477 0.0200 -BJS C41 O40 SINGLE n 1.426 0.0100 1.426 0.0100 -BJS C1 C6 SINGLE n 1.491 0.0152 1.491 0.0152 -BJS N5 C6 SINGLE n 1.460 0.0100 1.460 0.0100 -BJS C1 C2 DOUBLE y 1.361 0.0105 1.361 0.0105 -BJS C34 N36 SINGLE n 1.467 0.0119 1.467 0.0119 -BJS C42 N36 SINGLE n 1.480 0.0100 1.480 0.0100 -BJS C34 C32 SINGLE n 1.520 0.0116 1.520 0.0116 -BJS C2 N13 SINGLE y 1.357 0.0100 1.357 0.0100 -BJS C30 N13 SINGLE n 1.460 0.0100 1.460 0.0100 -BJS C24 O26 DOUBLE n 1.219 0.0140 1.219 0.0140 -BJS C24 C20 SINGLE n 1.331 0.0200 1.331 0.0200 -BJS C41 C42 SINGLE n 1.525 0.0100 1.525 0.0100 -BJS C2 C3 SINGLE n 1.487 0.0100 1.487 0.0100 -BJS C42 C49 SINGLE n 1.523 0.0100 1.523 0.0100 -BJS C30 C32 SINGLE n 1.517 0.0147 1.517 0.0147 -BJS N5 C20 SINGLE n 1.359 0.0100 1.359 0.0100 -BJS N5 C4 SINGLE n 1.469 0.0100 1.469 0.0100 -BJS C20 O22 DOUBLE n 1.233 0.0100 1.233 0.0100 -BJS C4 C3 SINGLE n 1.513 0.0149 1.513 0.0149 -BJS C34 H1 SINGLE n 1.089 0.0100 0.977 0.0152 -BJS C34 H2 SINGLE n 1.089 0.0100 0.977 0.0152 -BJS C30 H3 SINGLE n 1.089 0.0100 0.978 0.0180 -BJS C30 H4 SINGLE n 1.089 0.0100 0.978 0.0180 -BJS C32 H5 SINGLE n 1.089 0.0100 0.981 0.0160 -BJS C32 H6 SINGLE n 1.089 0.0100 0.981 0.0160 -BJS C6 H7 SINGLE n 1.089 0.0100 0.981 0.0136 -BJS C6 H8 SINGLE n 1.089 0.0100 0.981 0.0136 -BJS C4 H9 SINGLE n 1.089 0.0100 1.001 0.0164 -BJS C4 H10 SINGLE n 1.089 0.0100 1.001 0.0164 -BJS C3 H11 SINGLE n 1.089 0.0100 0.971 0.0200 -BJS C3 H12 SINGLE n 1.089 0.0100 0.971 0.0200 -BJS C38 H13 SINGLE n 1.089 0.0100 0.983 0.0103 -BJS C38 H14 SINGLE n 1.089 0.0100 0.983 0.0103 -BJS C39 H15 SINGLE n 1.089 0.0100 0.978 0.0127 -BJS C39 H16 SINGLE n 1.089 0.0100 0.978 0.0127 -BJS C41 H17 SINGLE n 1.089 0.0100 0.990 0.0100 -BJS C41 H18 SINGLE n 1.089 0.0100 0.990 0.0100 -BJS C42 H19 SINGLE n 1.089 0.0100 0.987 0.0115 -BJS C49 H20 SINGLE n 1.089 0.0100 0.971 0.0171 -BJS C49 H21 SINGLE n 1.089 0.0100 0.971 0.0171 -BJS C49 H22 SINGLE n 1.089 0.0100 0.971 0.0171 -BJS C53 H23 SINGLE n 1.082 0.0130 0.932 0.0100 -BJS C56 H24 SINGLE n 1.082 0.0130 0.939 0.0155 -BJS C57 H25 SINGLE n 1.082 0.0130 0.937 0.0116 -BJS C72 H26 SINGLE n 1.082 0.0130 0.939 0.0176 -BJS C73 H27 SINGLE n 1.082 0.0130 0.939 0.0155 -BJS C76 H28 SINGLE n 1.082 0.0130 0.944 0.0123 -BJS C85 H29 SINGLE n 1.089 0.0100 0.981 0.0172 -BJS C85 H30 SINGLE n 1.089 0.0100 0.981 0.0172 -BJS C89 H31 SINGLE n 1.089 0.0100 0.981 0.0172 -BJS C89 H32 SINGLE n 1.089 0.0100 0.981 0.0172 -BJS C93 H33 SINGLE n 1.082 0.0130 0.944 0.0174 -BJS C94 H34 SINGLE n 1.082 0.0130 0.944 0.0175 -BJS C95 H35 SINGLE n 1.082 0.0130 0.944 0.0161 -BJS C96 H36 SINGLE n 1.082 0.0130 0.944 0.0175 -BJS C97 H37 SINGLE n 1.082 0.0130 0.944 0.0174 -BJS N28 H38 SINGLE n 1.036 0.0160 0.901 0.0200 -BJS N28 H39 SINGLE n 1.036 0.0160 0.901 0.0200 -BJS N28 H40 SINGLE n 1.036 0.0160 0.901 0.0200 -BJS N87 H41 SINGLE n 1.036 0.0160 0.903 0.0200 +BJS C93 C94 DOUBLE y 1.386 0.0131 1.386 0.0131 +BJS C94 C95 SINGLE y 1.376 0.0151 1.376 0.0151 +BJS C91 C93 SINGLE y 1.388 0.0100 1.388 0.0100 +BJS C95 C96 DOUBLE y 1.375 0.0155 1.375 0.0155 +BJS C89 C91 SINGLE n 1.511 0.0100 1.511 0.0100 +BJS C91 C97 DOUBLE y 1.388 0.0100 1.388 0.0100 +BJS C96 C97 SINGLE y 1.386 0.0131 1.386 0.0131 +BJS C89 N87 SINGLE n 1.458 0.0100 1.458 0.0100 +BJS C85 N87 SINGLE n 1.458 0.0100 1.458 0.0100 +BJS C75 C85 SINGLE n 1.514 0.0105 1.514 0.0105 +BJS C75 C76 DOUBLE y 1.386 0.0152 1.386 0.0152 +BJS C74 C75 SINGLE y 1.388 0.0122 1.388 0.0122 +BJS C70 C76 SINGLE y 1.397 0.0116 1.397 0.0116 +BJS C74 CL3 SINGLE n 1.746 0.0128 1.746 0.0128 +BJS C55 CL4 SINGLE n 1.738 0.0105 1.738 0.0105 +BJS C73 C74 DOUBLE y 1.384 0.0100 1.384 0.0100 +BJS C68 C70 SINGLE n 1.431 0.0100 1.431 0.0100 +BJS C70 C72 DOUBLE y 1.393 0.0121 1.393 0.0121 +BJS C66 C68 TRIPLE n 1.196 0.0158 1.196 0.0158 +BJS C72 C73 SINGLE y 1.390 0.0159 1.390 0.0159 +BJS C55 C56 DOUBLE y 1.383 0.0100 1.383 0.0100 +BJS C54 C55 SINGLE y 1.388 0.0172 1.388 0.0172 +BJS C54 C66 SINGLE n 1.435 0.0106 1.435 0.0106 +BJS C56 C57 SINGLE y 1.382 0.0100 1.382 0.0100 +BJS C53 C54 DOUBLE y 1.386 0.0100 1.386 0.0100 +BJS C51 C57 DOUBLE y 1.389 0.0100 1.389 0.0100 +BJS C51 C53 SINGLE y 1.392 0.0104 1.392 0.0104 +BJS C15 C51 SINGLE n 1.477 0.0100 1.477 0.0100 +BJS C38 C39 SINGLE n 1.506 0.0112 1.506 0.0112 +BJS C39 O40 SINGLE n 1.422 0.0144 1.422 0.0144 +BJS C15 N14 DOUBLE y 1.340 0.0100 1.340 0.0100 +BJS C1 C15 SINGLE y 1.399 0.0168 1.399 0.0168 +BJS C38 N36 SINGLE n 1.458 0.0100 1.458 0.0100 +BJS N13 N14 SINGLE y 1.358 0.0146 1.358 0.0146 +BJS C24 N28 SINGLE n 1.440 0.0200 1.440 0.0200 +BJS C41 O40 SINGLE n 1.426 0.0100 1.426 0.0100 +BJS C1 C6 SINGLE n 1.499 0.0100 1.499 0.0100 +BJS N5 C6 SINGLE n 1.462 0.0100 1.462 0.0100 +BJS C1 C2 DOUBLE y 1.360 0.0164 1.360 0.0164 +BJS C34 N36 SINGLE n 1.477 0.0100 1.477 0.0100 +BJS C42 N36 SINGLE n 1.480 0.0105 1.480 0.0105 +BJS C34 C32 SINGLE n 1.523 0.0144 1.523 0.0144 +BJS C2 N13 SINGLE y 1.352 0.0100 1.352 0.0100 +BJS C30 N13 SINGLE n 1.458 0.0117 1.458 0.0117 +BJS C24 O26 DOUBLE n 1.222 0.0142 1.222 0.0142 +BJS C24 C20 SINGLE n 1.330 0.0200 1.330 0.0200 +BJS C41 C42 SINGLE n 1.524 0.0100 1.524 0.0100 +BJS C2 C3 SINGLE n 1.494 0.0100 1.494 0.0100 +BJS C42 C49 SINGLE n 1.526 0.0100 1.526 0.0100 +BJS C30 C32 SINGLE n 1.522 0.0100 1.522 0.0100 +BJS N5 C20 SINGLE n 1.351 0.0186 1.351 0.0186 +BJS N5 C4 SINGLE n 1.465 0.0100 1.465 0.0100 +BJS C20 O22 DOUBLE n 1.230 0.0152 1.230 0.0152 +BJS C4 C3 SINGLE n 1.533 0.0100 1.533 0.0100 +BJS C34 H1 SINGLE n 1.092 0.0100 0.978 0.0107 +BJS C34 H2 SINGLE n 1.092 0.0100 0.978 0.0107 +BJS C30 H3 SINGLE n 1.092 0.0100 0.979 0.0105 +BJS C30 H4 SINGLE n 1.092 0.0100 0.979 0.0105 +BJS C32 H5 SINGLE n 1.092 0.0100 0.983 0.0100 +BJS C32 H6 SINGLE n 1.092 0.0100 0.983 0.0100 +BJS C6 H7 SINGLE n 1.092 0.0100 0.980 0.0114 +BJS C6 H8 SINGLE n 1.092 0.0100 0.980 0.0114 +BJS C4 H9 SINGLE n 1.092 0.0100 0.990 0.0173 +BJS C4 H10 SINGLE n 1.092 0.0100 0.990 0.0173 +BJS C3 H11 SINGLE n 1.092 0.0100 0.980 0.0117 +BJS C3 H12 SINGLE n 1.092 0.0100 0.980 0.0117 +BJS C38 H13 SINGLE n 1.092 0.0100 0.990 0.0100 +BJS C38 H14 SINGLE n 1.092 0.0100 0.990 0.0100 +BJS C39 H15 SINGLE n 1.092 0.0100 0.981 0.0188 +BJS C39 H16 SINGLE n 1.092 0.0100 0.981 0.0188 +BJS C41 H17 SINGLE n 1.092 0.0100 0.990 0.0100 +BJS C41 H18 SINGLE n 1.092 0.0100 0.990 0.0100 +BJS C42 H19 SINGLE n 1.092 0.0100 0.995 0.0100 +BJS C49 H20 SINGLE n 1.092 0.0100 0.972 0.0143 +BJS C49 H21 SINGLE n 1.092 0.0100 0.972 0.0143 +BJS C49 H22 SINGLE n 1.092 0.0100 0.972 0.0143 +BJS C53 H23 SINGLE n 1.085 0.0150 0.937 0.0100 +BJS C56 H24 SINGLE n 1.085 0.0150 0.939 0.0161 +BJS C57 H25 SINGLE n 1.085 0.0150 0.937 0.0116 +BJS C72 H26 SINGLE n 1.085 0.0150 0.939 0.0167 +BJS C73 H27 SINGLE n 1.085 0.0150 0.939 0.0161 +BJS C76 H28 SINGLE n 1.085 0.0150 0.940 0.0109 +BJS C85 H29 SINGLE n 1.092 0.0100 0.983 0.0132 +BJS C85 H30 SINGLE n 1.092 0.0100 0.983 0.0132 +BJS C89 H31 SINGLE n 1.092 0.0100 0.983 0.0132 +BJS C89 H32 SINGLE n 1.092 0.0100 0.983 0.0132 +BJS C93 H33 SINGLE n 1.085 0.0150 0.944 0.0143 +BJS C94 H34 SINGLE n 1.085 0.0150 0.944 0.0180 +BJS C95 H35 SINGLE n 1.085 0.0150 0.944 0.0170 +BJS C96 H36 SINGLE n 1.085 0.0150 0.944 0.0180 +BJS C97 H37 SINGLE n 1.085 0.0150 0.944 0.0143 +BJS N28 H38 SINGLE n 1.018 0.0520 0.902 0.0200 +BJS N28 H39 SINGLE n 1.018 0.0520 0.902 0.0200 +BJS N28 H40 SINGLE n 1.018 0.0520 0.902 0.0200 +BJS N87 H41 SINGLE n 1.018 0.0520 0.868 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -223,175 +319,176 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BJS N36 C34 C32 113.885 1.66 -BJS N36 C34 H1 108.913 1.50 -BJS N36 C34 H2 108.913 1.50 -BJS C32 C34 H1 109.078 1.50 -BJS C32 C34 H2 109.078 1.50 -BJS H1 C34 H2 107.831 1.50 -BJS N13 C30 C32 112.560 1.50 -BJS N13 C30 H3 109.127 1.50 -BJS N13 C30 H4 109.127 1.50 -BJS C32 C30 H3 109.073 1.50 -BJS C32 C30 H4 109.073 1.50 -BJS H3 C30 H4 107.991 1.50 -BJS C34 C32 C30 113.440 2.25 -BJS C34 C32 H5 109.057 1.50 -BJS C34 C32 H6 109.057 1.50 -BJS C30 C32 H5 108.995 1.50 -BJS C30 C32 H6 108.995 1.50 -BJS H5 C32 H6 107.715 1.50 -BJS C6 N5 C20 120.502 3.00 -BJS C6 N5 C4 115.031 2.05 -BJS C20 N5 C4 122.362 3.00 -BJS N28 C24 O26 119.582 3.00 -BJS N28 C24 C20 119.582 3.00 -BJS O26 C24 C20 120.836 2.75 -BJS C24 C20 N5 119.659 3.00 -BJS C24 C20 O22 120.387 3.00 -BJS N5 C20 O22 119.954 1.50 -BJS C15 C1 C6 130.251 2.34 -BJS C15 C1 C2 107.271 1.55 -BJS C6 C1 C2 122.478 1.52 -BJS C1 C2 N13 107.918 1.96 -BJS C1 C2 C3 125.427 1.68 -BJS N13 C2 C3 126.655 1.77 -BJS C1 C6 N5 108.298 1.56 -BJS C1 C6 H7 110.691 1.50 -BJS C1 C6 H8 110.691 1.50 -BJS N5 C6 H7 109.093 1.66 -BJS N5 C6 H8 109.093 1.66 -BJS H7 C6 H8 108.071 1.50 -BJS N5 C4 C3 110.423 1.50 -BJS N5 C4 H9 109.562 1.50 -BJS N5 C4 H10 109.562 1.50 -BJS C3 C4 H9 109.548 1.50 -BJS C3 C4 H10 109.548 1.50 -BJS H9 C4 H10 108.732 1.61 -BJS C2 C3 C4 107.976 1.50 -BJS C2 C3 H11 110.082 1.50 -BJS C2 C3 H12 110.082 1.50 -BJS C4 C3 H11 109.298 1.50 -BJS C4 C3 H12 109.298 1.50 -BJS H11 C3 H12 108.255 1.50 -BJS C51 C15 N14 120.087 1.50 -BJS C51 C15 C1 129.811 1.50 -BJS N14 C15 C1 110.102 1.50 -BJS C39 C38 N36 110.014 1.50 -BJS C39 C38 H13 109.668 1.50 -BJS C39 C38 H14 109.668 1.50 -BJS N36 C38 H13 109.490 1.50 -BJS N36 C38 H14 109.490 1.50 -BJS H13 C38 H14 108.316 1.50 -BJS C38 C39 O40 111.652 1.50 -BJS C38 C39 H15 109.301 1.50 -BJS C38 C39 H16 109.301 1.50 -BJS O40 C39 H15 109.195 1.50 -BJS O40 C39 H16 109.195 1.50 -BJS H15 C39 H16 108.175 1.50 -BJS O40 C41 C42 111.807 1.50 -BJS O40 C41 H17 109.307 1.50 -BJS O40 C41 H18 109.307 1.50 -BJS C42 C41 H17 109.444 1.50 -BJS C42 C41 H18 109.444 1.50 -BJS H17 C41 H18 107.974 1.50 -BJS N36 C42 C41 110.258 1.51 -BJS N36 C42 C49 113.569 1.59 -BJS N36 C42 H19 107.651 1.50 -BJS C41 C42 C49 113.983 3.00 -BJS C41 C42 H19 107.834 1.50 -BJS C49 C42 H19 107.784 1.50 -BJS C42 C49 H20 109.555 1.50 -BJS C42 C49 H21 109.555 1.50 -BJS C42 C49 H22 109.555 1.50 -BJS H20 C49 H21 109.356 1.50 -BJS H20 C49 H22 109.356 1.50 -BJS H21 C49 H22 109.356 1.50 -BJS C57 C51 C53 119.043 1.50 -BJS C57 C51 C15 120.452 1.50 -BJS C53 C51 C15 120.505 1.50 -BJS C54 C53 C51 120.285 1.50 -BJS C54 C53 H23 119.941 1.50 -BJS C51 C53 H23 119.774 1.50 -BJS C55 C54 C66 119.925 1.50 -BJS C55 C54 C53 120.148 1.50 -BJS C66 C54 C53 119.926 1.50 -BJS CL4 C55 C56 119.268 1.50 -BJS CL4 C55 C54 120.513 1.50 -BJS C56 C55 C54 120.219 1.50 -BJS C55 C56 C57 119.607 1.50 -BJS C55 C56 H24 120.114 1.50 -BJS C57 C56 H24 120.280 1.50 -BJS C56 C57 C51 120.698 1.50 -BJS C56 C57 H25 119.573 1.50 -BJS C51 C57 H25 119.729 1.50 -BJS C68 C66 C54 180.000 3.00 -BJS C70 C68 C66 177.489 1.61 -BJS C76 C70 C68 120.315 1.50 -BJS C76 C70 C72 119.011 1.50 -BJS C68 C70 C72 120.674 1.50 -BJS C70 C72 C73 120.440 1.50 -BJS C70 C72 H26 119.894 1.50 -BJS C73 C72 H26 119.665 1.50 -BJS C74 C73 C72 119.651 1.50 -BJS C74 C73 H27 120.044 1.50 -BJS C72 C73 H27 120.305 1.50 -BJS C75 C74 CL3 119.789 1.50 -BJS C75 C74 C73 121.885 1.50 -BJS CL3 C74 C73 118.326 1.50 -BJS C85 C75 C76 120.909 1.50 -BJS C85 C75 C74 121.374 1.50 -BJS C76 C75 C74 117.717 1.50 -BJS C75 C76 C70 121.295 1.50 -BJS C75 C76 H28 119.203 1.50 -BJS C70 C76 H28 119.502 1.50 -BJS N87 C85 C75 112.898 1.76 -BJS N87 C85 H29 109.207 1.50 -BJS N87 C85 H30 109.207 1.50 -BJS C75 C85 H29 109.005 1.50 -BJS C75 C85 H30 109.005 1.50 -BJS H29 C85 H30 107.860 1.50 -BJS C91 C89 N87 112.898 1.76 -BJS C91 C89 H31 109.073 1.50 -BJS C91 C89 H32 109.073 1.50 -BJS N87 C89 H31 109.207 1.50 -BJS N87 C89 H32 109.207 1.50 -BJS H31 C89 H32 107.860 1.50 -BJS C93 C91 C89 120.710 1.50 -BJS C93 C91 C97 118.580 1.50 -BJS C89 C91 C97 120.710 1.50 -BJS C94 C93 C91 120.442 1.50 -BJS C94 C93 H33 119.815 1.50 -BJS C91 C93 H33 119.742 1.50 -BJS C93 C94 C95 120.273 1.50 -BJS C93 C94 H34 119.818 1.50 -BJS C95 C94 H34 119.909 1.50 -BJS C94 C95 C96 119.997 1.50 -BJS C94 C95 H35 119.998 1.50 -BJS C96 C95 H35 119.998 1.50 -BJS C95 C96 C97 120.273 1.50 -BJS C95 C96 H36 119.909 1.50 -BJS C97 C96 H36 119.818 1.50 -BJS C91 C97 C96 120.442 1.50 -BJS C91 C97 H37 119.742 1.50 -BJS C96 C97 H37 119.815 1.50 -BJS N14 N13 C2 108.420 1.50 -BJS N14 N13 C30 122.294 1.60 -BJS C2 N13 C30 129.285 1.82 -BJS C15 N14 N13 106.288 1.50 -BJS C24 N28 H38 107.481 3.00 -BJS C24 N28 H39 107.481 3.00 -BJS C24 N28 H40 107.481 3.00 -BJS H38 N28 H39 108.863 3.00 -BJS H38 N28 H40 108.863 3.00 -BJS H39 N28 H40 108.863 3.00 -BJS C38 N36 C34 111.219 1.66 -BJS C38 N36 C42 110.581 1.50 -BJS C34 N36 C42 111.960 2.41 -BJS C89 N87 C85 112.488 1.50 -BJS C89 N87 H41 110.589 3.00 -BJS C85 N87 H41 110.589 3.00 -BJS C39 O40 C41 109.815 1.50 +BJS N36 C34 C32 113.460 2.50 +BJS N36 C34 H1 108.883 1.50 +BJS N36 C34 H2 108.883 1.50 +BJS C32 C34 H1 108.960 1.50 +BJS C32 C34 H2 108.960 1.50 +BJS H1 C34 H2 107.914 1.50 +BJS N13 C30 C32 112.423 1.57 +BJS N13 C30 H3 109.148 1.50 +BJS N13 C30 H4 109.148 1.50 +BJS C32 C30 H3 109.107 1.50 +BJS C32 C30 H4 109.107 1.50 +BJS H3 C30 H4 107.982 1.50 +BJS C34 C32 C30 113.912 3.00 +BJS C34 C32 H5 111.019 3.00 +BJS C34 C32 H6 111.019 3.00 +BJS C30 C32 H5 108.998 1.50 +BJS C30 C32 H6 108.998 1.50 +BJS H5 C32 H6 108.301 1.50 +BJS C6 N5 C20 122.333 3.00 +BJS C6 N5 C4 114.017 1.50 +BJS C20 N5 C4 123.650 3.00 +BJS N28 C24 O26 120.309 3.00 +BJS N28 C24 C20 119.593 3.00 +BJS O26 C24 C20 120.097 3.00 +BJS C24 C20 N5 120.394 3.00 +BJS C24 C20 O22 117.408 1.50 +BJS N5 C20 O22 122.197 2.58 +BJS C15 C1 C6 131.609 3.00 +BJS C15 C1 C2 107.566 3.00 +BJS C6 C1 C2 120.825 1.50 +BJS C1 C2 N13 106.711 1.50 +BJS C1 C2 C3 125.998 1.50 +BJS N13 C2 C3 127.291 1.50 +BJS C1 C6 N5 109.431 1.50 +BJS C1 C6 H7 109.958 1.50 +BJS C1 C6 H8 109.958 1.50 +BJS N5 C6 H7 109.729 1.50 +BJS N5 C6 H8 109.729 1.50 +BJS H7 C6 H8 107.866 1.50 +BJS N5 C4 C3 110.868 1.50 +BJS N5 C4 H9 109.643 1.50 +BJS N5 C4 H10 109.643 1.50 +BJS C3 C4 H9 109.776 1.50 +BJS C3 C4 H10 109.776 1.50 +BJS H9 C4 H10 108.268 1.50 +BJS C2 C3 C4 107.632 1.50 +BJS C2 C3 H11 109.770 1.50 +BJS C2 C3 H12 109.770 1.50 +BJS C4 C3 H11 109.846 1.65 +BJS C4 C3 H12 109.846 1.65 +BJS H11 C3 H12 108.416 1.50 +BJS C51 C15 N14 119.825 1.50 +BJS C51 C15 C1 130.508 1.50 +BJS N14 C15 C1 109.666 1.50 +BJS C39 C38 N36 110.052 1.78 +BJS C39 C38 H13 109.683 1.50 +BJS C39 C38 H14 109.683 1.50 +BJS N36 C38 H13 109.452 1.50 +BJS N36 C38 H14 109.452 1.50 +BJS H13 C38 H14 108.330 1.71 +BJS C38 C39 O40 111.608 1.50 +BJS C38 C39 H15 109.319 1.50 +BJS C38 C39 H16 109.319 1.50 +BJS O40 C39 H15 109.192 1.50 +BJS O40 C39 H16 109.192 1.50 +BJS H15 C39 H16 108.237 1.54 +BJS O40 C41 C42 111.455 1.50 +BJS O40 C41 H17 109.296 1.50 +BJS O40 C41 H18 109.296 1.50 +BJS C42 C41 H17 109.299 1.50 +BJS C42 C41 H18 109.299 1.50 +BJS H17 C41 H18 108.271 1.88 +BJS N36 C42 C41 112.226 3.00 +BJS N36 C42 C49 113.742 2.63 +BJS N36 C42 H19 107.657 2.03 +BJS C41 C42 C49 113.877 3.00 +BJS C41 C42 H19 107.828 1.50 +BJS C49 C42 H19 107.864 1.50 +BJS C42 C49 H20 109.535 1.50 +BJS C42 C49 H21 109.535 1.50 +BJS C42 C49 H22 109.535 1.50 +BJS H20 C49 H21 109.376 1.50 +BJS H20 C49 H22 109.376 1.50 +BJS H21 C49 H22 109.376 1.50 +BJS C57 C51 C53 118.984 1.50 +BJS C57 C51 C15 120.495 1.50 +BJS C53 C51 C15 120.521 1.50 +BJS C54 C53 C51 121.027 1.50 +BJS C54 C53 H23 119.583 1.50 +BJS C51 C53 H23 119.390 1.50 +BJS C55 C54 C66 120.677 1.50 +BJS C55 C54 C53 119.462 1.50 +BJS C66 C54 C53 119.860 1.67 +BJS CL4 C55 C56 119.230 1.50 +BJS CL4 C55 C54 120.576 1.50 +BJS C56 C55 C54 120.194 1.61 +BJS C55 C56 C57 119.603 1.50 +BJS C55 C56 H24 120.113 1.50 +BJS C57 C56 H24 120.283 1.50 +BJS C56 C57 C51 120.730 1.50 +BJS C56 C57 H25 119.559 1.50 +BJS C51 C57 H25 119.711 1.50 +BJS C68 C66 C54 180.000 3.00 +BJS C70 C68 C66 180.000 3.00 +BJS C76 C70 C68 120.089 1.50 +BJS C76 C70 C72 119.254 1.50 +BJS C68 C70 C72 120.657 1.50 +BJS C70 C72 C73 120.777 1.50 +BJS C70 C72 H26 119.722 1.50 +BJS C73 C72 H26 119.501 1.50 +BJS C74 C73 C72 119.524 1.50 +BJS C74 C73 H27 120.117 1.50 +BJS C72 C73 H27 120.359 1.50 +BJS C75 C74 CL3 119.904 1.50 +BJS C75 C74 C73 121.759 1.50 +BJS CL3 C74 C73 118.337 1.50 +BJS C85 C75 C76 120.883 2.06 +BJS C85 C75 C74 121.427 1.59 +BJS C76 C75 C74 117.690 1.50 +BJS C75 C76 C70 120.997 1.50 +BJS C75 C76 H28 119.329 1.50 +BJS C70 C76 H28 119.674 1.50 +BJS N87 C85 C75 112.759 3.00 +BJS N87 C85 H29 109.040 1.50 +BJS N87 C85 H30 109.040 1.50 +BJS C75 C85 H29 109.011 1.50 +BJS C75 C85 H30 109.011 1.50 +BJS H29 C85 H30 107.905 1.50 +BJS C91 C89 N87 113.049 3.00 +BJS C91 C89 H31 109.042 1.50 +BJS C91 C89 H32 109.042 1.50 +BJS N87 C89 H31 109.040 1.50 +BJS N87 C89 H32 109.040 1.50 +BJS H31 C89 H32 107.905 1.50 +BJS C93 C91 C89 120.716 1.67 +BJS C93 C91 C97 118.568 1.50 +BJS C89 C91 C97 120.716 1.67 +BJS C94 C93 C91 120.461 1.50 +BJS C94 C93 H33 119.807 1.50 +BJS C91 C93 H33 119.732 1.50 +BJS C93 C94 C95 120.272 1.50 +BJS C93 C94 H34 119.809 1.50 +BJS C95 C94 H34 119.919 1.50 +BJS C94 C95 C96 119.965 1.50 +BJS C94 C95 H35 120.018 1.50 +BJS C96 C95 H35 120.018 1.50 +BJS C95 C96 C97 120.272 1.50 +BJS C95 C96 H36 119.919 1.50 +BJS C97 C96 H36 119.809 1.50 +BJS C91 C97 C96 120.461 1.50 +BJS C91 C97 H37 119.732 1.50 +BJS C96 C97 H37 119.807 1.50 +BJS N14 N13 C2 110.779 1.50 +BJS N14 N13 C30 121.166 1.50 +BJS C2 N13 C30 128.054 2.96 +BJS C15 N14 N13 105.277 1.50 +BJS C24 N28 H38 109.544 1.50 +BJS C24 N28 H39 109.544 1.50 +BJS C24 N28 H40 109.544 1.50 +BJS H38 N28 H39 108.980 1.83 +BJS H38 N28 H40 108.980 1.83 +BJS H39 N28 H40 108.980 1.83 +BJS C38 N36 C34 111.163 2.70 +BJS C38 N36 C42 111.172 2.50 +BJS C34 N36 C42 112.991 1.50 +BJS C89 N87 C85 111.984 1.50 +BJS C89 N87 H41 111.494 3.00 +BJS C85 N87 H41 111.494 3.00 +BJS C39 O40 C41 109.798 2.18 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -402,56 +499,54 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BJS sp3_sp3_64 C30 C32 C34 N36 180.000 10.0 3 -BJS sp3_sp3_58 C32 C34 N36 C38 180.000 10.0 3 -BJS sp2_sp2_3 N14 C15 C51 C57 0.000 5.0 2 -BJS const_sp2_sp2_6 C51 C15 N14 N13 180.000 5.0 2 -BJS sp3_sp3_10 N36 C38 C39 O40 60.000 10.0 3 -BJS sp3_sp3_53 C39 C38 N36 C34 -60.000 10.0 3 -BJS sp3_sp3_19 C38 C39 O40 C41 -60.000 10.0 3 -BJS sp3_sp3_26 O40 C41 C42 C49 60.000 10.0 3 -BJS sp3_sp3_22 C42 C41 O40 C39 60.000 10.0 3 -BJS sp3_sp3_73 N36 C42 C49 H20 180.000 10.0 3 -BJS sp3_sp3_37 C49 C42 N36 C34 60.000 10.0 3 -BJS const_85 C57 C51 C53 C54 0.000 10.0 2 -BJS const_17 C53 C51 C57 C56 0.000 10.0 2 -BJS const_34 C51 C53 C54 C66 180.000 10.0 2 -BJS const_32 C66 C54 C55 CL4 0.000 10.0 2 -BJS other_tor_4 C68 C66 C54 C55 90.000 10.0 1 -BJS sp3_sp3_82 N13 C30 C32 C34 180.000 10.0 3 -BJS sp2_sp3_38 N14 N13 C30 C32 -90.000 10.0 6 -BJS const_27 CL4 C55 C56 C57 180.000 10.0 2 -BJS const_21 C55 C56 C57 C51 0.000 10.0 2 -BJS other_tor_3 C54 C66 C68 C70 180.000 10.0 1 -BJS other_tor_1 C66 C68 C70 C76 90.000 10.0 1 -BJS const_83 C68 C70 C72 C73 180.000 10.0 2 -BJS const_39 C68 C70 C76 C75 180.000 10.0 2 -BJS const_53 C70 C72 C73 C74 0.000 10.0 2 -BJS const_50 C72 C73 C74 CL3 180.000 10.0 2 -BJS const_48 CL3 C74 C75 C85 0.000 10.0 2 -BJS const_43 C85 C75 C76 C70 180.000 10.0 2 -BJS sp2_sp3_26 C76 C75 C85 N87 -90.000 10.0 6 -BJS sp3_sp3_47 C75 C85 N87 C89 -60.000 10.0 3 -BJS sp2_sp3_20 C93 C91 C89 N87 -90.000 10.0 6 -BJS sp3_sp3_40 C91 C89 N87 C85 180.000 10.0 3 -BJS const_59 C89 C91 C93 C94 180.000 10.0 2 -BJS const_79 C89 C91 C97 C96 180.000 10.0 2 -BJS const_61 C91 C93 C94 C95 0.000 10.0 2 -BJS const_65 C93 C94 C95 C96 0.000 10.0 2 -BJS const_69 C94 C95 C96 C97 0.000 10.0 2 -BJS const_73 C95 C96 C97 C91 0.000 10.0 2 -BJS const_sp2_sp2_8 C30 N13 N14 C15 180.000 5.0 2 -BJS sp2_sp2_9 C24 C20 N5 C6 180.000 5.0 2 -BJS sp2_sp3_4 C20 N5 C6 C1 180.000 10.0 6 -BJS sp2_sp3_46 C20 N5 C4 C3 180.000 10.0 6 -BJS sp2_sp3_31 O26 C24 N28 H38 0.000 10.0 6 -BJS sp2_sp2_7 O22 C20 C24 N28 0.000 5.0 2 -BJS const_sp2_sp2_4 C6 C1 C15 C51 0.000 5.0 2 -BJS const_13 C15 C1 C2 N13 0.000 10.0 2 -BJS sp2_sp3_10 C15 C1 C6 N5 180.000 10.0 6 -BJS sp2_sp3_13 C1 C2 C3 C4 0.000 10.0 6 -BJS const_10 C1 C2 N13 C30 180.000 10.0 2 -BJS sp3_sp3_1 C2 C3 C4 N5 60.000 10.0 3 +BJS sp3_sp3_1 C30 C32 C34 N36 180.000 10.0 3 +BJS sp3_sp3_2 C32 C34 N36 C38 180.000 10.0 3 +BJS sp2_sp2_1 N14 C15 C51 C57 0.000 5.0 2 +BJS const_0 C51 C15 N14 N13 180.000 0.0 1 +BJS sp3_sp3_3 N36 C38 C39 O40 60.000 10.0 3 +BJS sp3_sp3_4 C39 C38 N36 C34 -60.000 10.0 3 +BJS sp3_sp3_5 C38 C39 O40 C41 -60.000 10.0 3 +BJS sp3_sp3_6 O40 C41 C42 C49 60.000 10.0 3 +BJS sp3_sp3_7 C42 C41 O40 C39 60.000 10.0 3 +BJS sp3_sp3_8 N36 C42 C49 H20 180.000 10.0 3 +BJS sp3_sp3_9 C49 C42 N36 C34 60.000 10.0 3 +BJS const_1 C57 C51 C53 C54 0.000 0.0 1 +BJS const_2 C53 C51 C57 C56 0.000 0.0 1 +BJS const_3 C51 C53 C54 C66 180.000 0.0 1 +BJS const_4 C66 C54 C55 CL4 0.000 0.0 1 +BJS sp3_sp3_10 N13 C30 C32 C34 180.000 10.0 3 +BJS sp2_sp3_1 N14 N13 C30 C32 -90.000 20.0 6 +BJS const_5 CL4 C55 C56 C57 180.000 0.0 1 +BJS const_6 C55 C56 C57 C51 0.000 0.0 1 +BJS const_7 C68 C70 C72 C73 180.000 0.0 1 +BJS const_8 C68 C70 C76 C75 180.000 0.0 1 +BJS const_9 C70 C72 C73 C74 0.000 0.0 1 +BJS const_10 C72 C73 C74 CL3 180.000 0.0 1 +BJS const_11 CL3 C74 C75 C85 0.000 0.0 1 +BJS const_12 C85 C75 C76 C70 180.000 0.0 1 +BJS sp2_sp3_2 C76 C75 C85 N87 -90.000 20.0 6 +BJS sp3_sp3_11 C75 C85 N87 C89 -60.000 10.0 3 +BJS sp2_sp3_3 C93 C91 C89 N87 -90.000 20.0 6 +BJS sp3_sp3_12 C91 C89 N87 C85 180.000 10.0 3 +BJS const_13 C89 C91 C93 C94 180.000 0.0 1 +BJS const_14 C89 C91 C97 C96 180.000 0.0 1 +BJS const_15 C91 C93 C94 C95 0.000 0.0 1 +BJS const_16 C93 C94 C95 C96 0.000 0.0 1 +BJS const_17 C94 C95 C96 C97 0.000 0.0 1 +BJS const_18 C95 C96 C97 C91 0.000 0.0 1 +BJS const_19 C30 N13 N14 C15 180.000 0.0 1 +BJS sp2_sp2_2 C24 C20 N5 C6 180.000 5.0 2 +BJS sp2_sp3_4 C20 N5 C6 C1 180.000 20.0 6 +BJS sp2_sp3_5 C20 N5 C4 C3 180.000 20.0 6 +BJS sp2_sp3_6 O26 C24 N28 H38 0.000 20.0 6 +BJS sp2_sp2_3 O22 C20 C24 N28 0.000 5.0 2 +BJS const_20 C6 C1 C15 C51 0.000 0.0 1 +BJS const_21 C15 C1 C2 N13 0.000 0.0 1 +BJS sp2_sp3_7 C15 C1 C6 N5 180.000 20.0 6 +BJS sp2_sp3_8 C1 C2 C3 C4 0.000 20.0 6 +BJS const_22 C1 C2 N13 C30 180.000 0.0 1 +BJS sp3_sp3_13 C2 C3 C4 N5 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -460,86 +555,134 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -BJS chir_1 C42 N36 C41 C49 positive -BJS chir_2 N36 C42 C38 C34 positive -BJS chir_3 N87 C85 C89 H41 both +BJS chir_1 C42 N36 C41 C49 positive +BJS chir_2 N36 C42 C38 C34 both +BJS chir_3 N87 C85 C89 H41 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -BJS plan-1 C1 0.020 -BJS plan-1 C15 0.020 -BJS plan-1 C2 0.020 -BJS plan-1 C3 0.020 -BJS plan-1 C30 0.020 -BJS plan-1 C51 0.020 -BJS plan-1 C6 0.020 -BJS plan-1 N13 0.020 -BJS plan-1 N14 0.020 -BJS plan-2 C15 0.020 -BJS plan-2 C51 0.020 -BJS plan-2 C53 0.020 -BJS plan-2 C54 0.020 -BJS plan-2 C55 0.020 -BJS plan-2 C56 0.020 -BJS plan-2 C57 0.020 -BJS plan-2 C66 0.020 -BJS plan-2 CL4 0.020 -BJS plan-2 H23 0.020 -BJS plan-2 H24 0.020 -BJS plan-2 H25 0.020 -BJS plan-3 C68 0.020 -BJS plan-3 C70 0.020 -BJS plan-3 C72 0.020 -BJS plan-3 C73 0.020 -BJS plan-3 C74 0.020 -BJS plan-3 C75 0.020 -BJS plan-3 C76 0.020 -BJS plan-3 C85 0.020 -BJS plan-3 CL3 0.020 -BJS plan-3 H26 0.020 -BJS plan-3 H27 0.020 -BJS plan-3 H28 0.020 -BJS plan-4 C89 0.020 -BJS plan-4 C91 0.020 -BJS plan-4 C93 0.020 -BJS plan-4 C94 0.020 -BJS plan-4 C95 0.020 -BJS plan-4 C96 0.020 -BJS plan-4 C97 0.020 -BJS plan-4 H33 0.020 -BJS plan-4 H34 0.020 -BJS plan-4 H35 0.020 -BJS plan-4 H36 0.020 -BJS plan-4 H37 0.020 -BJS plan-5 C20 0.020 -BJS plan-5 C24 0.020 -BJS plan-5 N28 0.020 -BJS plan-5 O26 0.020 -BJS plan-6 C20 0.020 -BJS plan-6 C24 0.020 -BJS plan-6 N5 0.020 -BJS plan-6 O22 0.020 +BJS plan-1 C1 0.020 +BJS plan-1 C15 0.020 +BJS plan-1 C2 0.020 +BJS plan-1 C3 0.020 +BJS plan-1 C30 0.020 +BJS plan-1 C51 0.020 +BJS plan-1 C6 0.020 +BJS plan-1 N13 0.020 +BJS plan-1 N14 0.020 +BJS plan-2 C15 0.020 +BJS plan-2 C51 0.020 +BJS plan-2 C53 0.020 +BJS plan-2 C54 0.020 +BJS plan-2 C55 0.020 +BJS plan-2 C56 0.020 +BJS plan-2 C57 0.020 +BJS plan-2 C66 0.020 +BJS plan-2 CL4 0.020 +BJS plan-2 H23 0.020 +BJS plan-2 H24 0.020 +BJS plan-2 H25 0.020 +BJS plan-3 C68 0.020 +BJS plan-3 C70 0.020 +BJS plan-3 C72 0.020 +BJS plan-3 C73 0.020 +BJS plan-3 C74 0.020 +BJS plan-3 C75 0.020 +BJS plan-3 C76 0.020 +BJS plan-3 C85 0.020 +BJS plan-3 CL3 0.020 +BJS plan-3 H26 0.020 +BJS plan-3 H27 0.020 +BJS plan-3 H28 0.020 +BJS plan-4 C89 0.020 +BJS plan-4 C91 0.020 +BJS plan-4 C93 0.020 +BJS plan-4 C94 0.020 +BJS plan-4 C95 0.020 +BJS plan-4 C96 0.020 +BJS plan-4 C97 0.020 +BJS plan-4 H33 0.020 +BJS plan-4 H34 0.020 +BJS plan-4 H35 0.020 +BJS plan-4 H36 0.020 +BJS plan-4 H37 0.020 +BJS plan-5 C20 0.020 +BJS plan-5 C4 0.020 +BJS plan-5 C6 0.020 +BJS plan-5 N5 0.020 +BJS plan-6 C20 0.020 +BJS plan-6 C24 0.020 +BJS plan-6 N28 0.020 +BJS plan-6 O26 0.020 +BJS plan-7 C20 0.020 +BJS plan-7 C24 0.020 +BJS plan-7 N5 0.020 +BJS plan-7 O22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +BJS ring-1 N5 NO +BJS ring-1 C1 NO +BJS ring-1 C2 NO +BJS ring-1 C6 NO +BJS ring-1 C4 NO +BJS ring-1 C3 NO +BJS ring-2 C1 YES +BJS ring-2 C2 YES +BJS ring-2 C15 YES +BJS ring-2 N13 YES +BJS ring-2 N14 YES +BJS ring-3 C38 NO +BJS ring-3 C39 NO +BJS ring-3 C41 NO +BJS ring-3 C42 NO +BJS ring-3 N36 NO +BJS ring-3 O40 NO +BJS ring-4 C51 YES +BJS ring-4 C53 YES +BJS ring-4 C54 YES +BJS ring-4 C55 YES +BJS ring-4 C56 YES +BJS ring-4 C57 YES +BJS ring-5 C70 YES +BJS ring-5 C72 YES +BJS ring-5 C73 YES +BJS ring-5 C74 YES +BJS ring-5 C75 YES +BJS ring-5 C76 YES +BJS ring-6 C91 YES +BJS ring-6 C93 YES +BJS ring-6 C94 YES +BJS ring-6 C95 YES +BJS ring-6 C96 YES +BJS ring-6 C97 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -BJS SMILES ACDLabs 12.01 C(CCn2c1c(CN(C(C(=O)N)=O)CC1)c(n2)c3cc(c(cc3)Cl)C#Cc4ccc(c(c4)CNCc5ccccc5)Cl)N6CCOCC6C -BJS InChI InChI 1.03 InChI=1S/C38H40Cl2N6O3/c1-26-25-49-19-18-44(26)15-5-16-46-35-14-17-45(38(48)37(41)47)24-32(35)36(43-46)30-11-13-33(39)29(21-30)10-8-27-9-12-34(40)31(20-27)23-42-22-28-6-3-2-4-7-28/h2-4,6-7,9,11-13,20-21,26,42H,5,14-19,22-25H2,1H3,(H2,41,47)/t26-/m0/s1 -BJS InChIKey InChI 1.03 CIONECARUUEYBQ-SANMLTNESA-N -BJS SMILES_CANONICAL CACTVS 3.385 C[C@H]1COCCN1CCCn2nc(c3ccc(Cl)c(c3)C#Cc4ccc(Cl)c(CNCc5ccccc5)c4)c6CN(CCc26)C(=O)C(N)=O -BJS SMILES CACTVS 3.385 C[CH]1COCCN1CCCn2nc(c3ccc(Cl)c(c3)C#Cc4ccc(Cl)c(CNCc5ccccc5)c4)c6CN(CCc26)C(=O)C(N)=O -BJS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C[C@H]1COCCN1CCCn2c3c(c(n2)c4ccc(c(c4)C#Cc5ccc(c(c5)CNCc6ccccc6)Cl)Cl)CN(CC3)C(=O)C(=O)N -BJS SMILES "OpenEye OEToolkits" 2.0.6 CC1COCCN1CCCn2c3c(c(n2)c4ccc(c(c4)C#Cc5ccc(c(c5)CNCc6ccccc6)Cl)Cl)CN(CC3)C(=O)C(=O)N +BJS SMILES ACDLabs 12.01 "C(CCn2c1c(CN(C(C(=O)N)=O)CC1)c(n2)c3cc(c(cc3)Cl)C#Cc4ccc(c(c4)CNCc5ccccc5)Cl)N6CCOCC6C" +BJS InChI InChI 1.03 "InChI=1S/C38H40Cl2N6O3/c1-26-25-49-19-18-44(26)15-5-16-46-35-14-17-45(38(48)37(41)47)24-32(35)36(43-46)30-11-13-33(39)29(21-30)10-8-27-9-12-34(40)31(20-27)23-42-22-28-6-3-2-4-7-28/h2-4,6-7,9,11-13,20-21,26,42H,5,14-19,22-25H2,1H3,(H2,41,47)/t26-/m0/s1" +BJS InChIKey InChI 1.03 CIONECARUUEYBQ-SANMLTNESA-N +BJS SMILES_CANONICAL CACTVS 3.385 "C[C@H]1COCCN1CCCn2nc(c3ccc(Cl)c(c3)C#Cc4ccc(Cl)c(CNCc5ccccc5)c4)c6CN(CCc26)C(=O)C(N)=O" +BJS SMILES CACTVS 3.385 "C[CH]1COCCN1CCCn2nc(c3ccc(Cl)c(c3)C#Cc4ccc(Cl)c(CNCc5ccccc5)c4)c6CN(CCc26)C(=O)C(N)=O" +BJS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1COCCN1CCCn2c3c(c(n2)c4ccc(c(c4)C#Cc5ccc(c(c5)CNCc6ccccc6)Cl)Cl)CN(CC3)C(=O)C(=O)N" +BJS SMILES "OpenEye OEToolkits" 2.0.6 "CC1COCCN1CCCn2c3c(c(n2)c4ccc(c(c4)C#Cc5ccc(c(c5)CNCc6ccccc6)Cl)Cl)CN(CC3)C(=O)C(=O)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -BJS acedrg 243 "dictionary generator" -BJS acedrg_database 11 "data source" -BJS rdkit 2017.03.2 "Chemoinformatics tool" -BJS refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BJS acedrg 326 "dictionary generator" +BJS acedrg_database 12 "data source" +BJS rdkit 2023.03.3 "Chemoinformatics tool" +BJS servalcat 0.4.120 'optimization tool' diff --git a/b/BJV.cif b/b/BJV.cif index a3e07c01d..f9bd301a5 100644 --- a/b/BJV.cif +++ b/b/BJV.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,214 +7,311 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BJV BJV N-benzyl-1-{5-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]-2-methoxyphenyl}methanamine NON-POLYMER 90 48 . -# +BJV BJV "N-benzyl-1-{5-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]-2-methoxyphenyl}methanamine" NON-POLYMER 90 48 . + data_comp_BJV -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BJV C2 C CH2 0 0.323 -3.515 -31.606 -BJV C6 C CH2 0 2.646 -3.184 -31.599 -BJV C5 C CH2 0 2.716 -3.429 -30.111 -BJV C3 C CH2 0 0.337 -3.710 -30.109 -BJV C15 C CH2 0 1.353 -3.625 -27.246 -BJV C22 C CR5 0 -0.890 -6.131 -24.645 -BJV C13 C CH2 0 1.673 -4.713 -28.263 -BJV C17 C CH2 0 1.725 -4.007 -25.826 -BJV C23 C CR56 0 0.191 -7.019 -24.486 -BJV C24 C CR56 0 1.293 -6.346 -24.910 -BJV C30 C CH2 0 2.669 -6.912 -24.917 -BJV C31 C CH2 0 2.569 -8.420 -24.760 -BJV C33 C CH2 0 0.254 -8.430 -23.987 -BJV C39 C CR6 0 -2.327 -6.312 -24.350 -BJV C45 C CH3 0 1.887 -11.461 -24.108 -BJV C49 C CR16 0 -2.944 -7.546 -24.563 -BJV C50 C CR6 0 -4.303 -7.713 -24.283 -BJV C51 C CR6 0 -5.047 -6.636 -23.776 -BJV C52 C CR16 0 -4.434 -5.412 -23.563 -BJV C53 C CR16 0 -3.087 -5.254 -23.847 -BJV C62 C CSP 0 -4.931 -8.990 -24.496 -BJV C64 C CSP 0 -5.259 -10.143 -24.663 -BJV C66 C CR6 0 -5.758 -11.492 -24.642 -BJV C68 C CR16 0 -4.876 -12.573 -24.655 -BJV C69 C CR16 0 -5.346 -13.871 -24.627 -BJV C70 C CR6 0 -6.713 -14.115 -24.583 -BJV C71 C CR6 0 -7.632 -13.051 -24.564 -BJV C72 C CR16 0 -7.135 -11.752 -24.592 -BJV C81 C CH3 0 -7.055 -16.214 -25.690 -BJV C83 C CH2 0 -9.125 -13.290 -24.514 -BJV C87 C CH2 0 -9.424 -14.494 -22.398 -BJV C89 C CR6 0 -10.097 -14.487 -21.047 -BJV C91 C CR16 0 -9.373 -14.206 -19.894 -BJV C92 C CR16 0 -9.997 -14.199 -18.652 -BJV C93 C CR16 0 -11.346 -14.473 -18.552 -BJV C94 C CR16 0 -12.075 -14.753 -19.688 -BJV C95 C CR16 0 -11.455 -14.760 -20.932 -BJV N19 N NR5 0 0.909 -5.102 -25.303 -BJV N21 N NRD5 0 -0.433 -4.972 -25.139 -BJV N32 N NT 0 1.652 -8.781 -23.664 -BJV N4 N NT 0 1.613 -4.297 -29.677 -BJV N85 N NT1 0 -9.670 -13.264 -23.154 -BJV O1 O O2 0 1.561 -3.872 -32.212 -BJV O43 O O 0 0.869 -10.423 -21.973 -BJV O47 O O 0 3.266 -10.135 -22.372 -BJV O79 O O2 0 -7.241 -15.377 -24.552 -BJV S41 S S3 0 1.938 -10.199 -22.894 -BJV CL6 CL CL 0 -6.740 -6.810 -23.411 -BJV H1 H H 0 -0.390 -4.061 -31.993 -BJV H2 H H 0 0.129 -2.578 -31.805 -BJV H3 H H 0 3.483 -3.478 -32.011 -BJV H4 H H 0 2.549 -2.224 -31.762 -BJV H5 H H 0 2.665 -2.569 -29.637 -BJV H6 H H 0 3.574 -3.852 -29.887 -BJV H7 H H 0 0.206 -2.841 -29.668 -BJV H8 H H 0 -0.402 -4.303 -29.847 -BJV H9 H H 0 0.393 -3.428 -27.280 -BJV H10 H H 0 1.832 -2.806 -27.487 -BJV H11 H H 0 1.049 -5.453 -28.135 -BJV H12 H H 0 2.571 -5.054 -28.082 -BJV H13 H H 0 1.614 -3.225 -25.248 -BJV H14 H H 0 2.667 -4.265 -25.803 -BJV H15 H H 0 3.117 -6.700 -25.752 -BJV H16 H H 0 3.190 -6.541 -24.186 -BJV H17 H H 0 3.453 -8.779 -24.586 -BJV H18 H H 0 2.248 -8.806 -25.590 -BJV H19 H H 0 -0.089 -9.047 -24.667 -BJV H20 H H 0 -0.305 -8.526 -23.189 -BJV H21 H H 0 1.497 -11.107 -24.920 -BJV H22 H H 0 1.350 -12.195 -23.782 -BJV H23 H H 0 2.786 -11.769 -24.286 -BJV H24 H H 0 -2.447 -8.260 -24.897 -BJV H25 H H 0 -4.933 -4.690 -23.227 -BJV H26 H H 0 -2.682 -4.422 -23.700 -BJV H27 H H 0 -3.947 -12.418 -24.686 -BJV H28 H H 0 -4.739 -14.592 -24.640 -BJV H29 H H 0 -7.743 -11.030 -24.580 -BJV H30 H H 0 -6.106 -16.372 -25.824 -BJV H31 H H 0 -7.426 -15.781 -26.476 -BJV H32 H H 0 -7.506 -17.062 -25.544 -BJV H33 H H 0 -9.336 -14.149 -24.935 -BJV H34 H H 0 -9.568 -12.591 -25.041 -BJV H35 H H 0 -9.752 -15.262 -22.912 -BJV H36 H H 0 -8.458 -14.608 -22.271 -BJV H37 H H 0 -8.450 -14.018 -19.955 -BJV H38 H H 0 -9.496 -14.008 -17.875 -BJV H39 H H 0 -11.769 -14.468 -17.708 -BJV H40 H H 0 -12.998 -14.940 -19.622 -BJV H41 H H 0 -11.960 -14.952 -21.706 -BJV H43 H H 0 -9.372 -12.543 -22.697 +BJV C2 C1 C CH2 0 -5.749 0.351 5.275 +BJV C6 C2 C CH2 0 -7.524 1.925 4.999 +BJV C5 C3 C CH2 0 -7.051 2.288 3.609 +BJV C3 C4 C CH2 0 -5.283 0.614 3.861 +BJV C15 C5 C CH2 0 -3.611 2.820 2.039 +BJV C22 C6 C CR5 0 -2.672 0.073 -1.132 +BJV C13 C7 C CH2 0 -5.084 2.396 2.099 +BJV C17 C8 C CH2 0 -3.052 3.126 0.652 +BJV C23 C9 C CR56 0 -3.772 0.588 -1.840 +BJV C24 C10 C CR56 0 -4.073 1.798 -1.274 +BJV C30 C11 C CH2 0 -5.202 2.682 -1.683 +BJV C31 C12 C CH2 0 -5.656 2.283 -3.078 +BJV C33 C13 C CH2 0 -4.572 0.050 -2.995 +BJV C39 C14 C CR6 0 -1.877 -1.160 -1.348 +BJV C45 C15 C CH3 0 -7.315 -1.401 -4.143 +BJV C49 C16 C CR16 0 -0.491 -1.156 -1.204 +BJV C50 C17 C CR6 0 0.247 -2.317 -1.379 +BJV C51 C18 C CR6 0 -0.408 -3.511 -1.634 +BJV C52 C19 C CR16 0 -1.786 -3.544 -1.722 +BJV C53 C20 C CR16 0 -2.512 -2.380 -1.556 +BJV C62 C21 C CSP 0 1.679 -2.278 -1.304 +BJV C64 C22 C CSP 0 2.873 -2.266 -1.335 +BJV C66 C23 C CR6 0 4.298 -2.270 -1.457 +BJV C68 C24 C CR16 0 4.993 -3.462 -1.624 +BJV C69 C25 C CR16 0 6.366 -3.473 -1.751 +BJV C70 C26 C CR6 0 7.062 -2.269 -1.719 +BJV C71 C27 C CR6 0 6.390 -1.053 -1.560 +BJV C72 C28 C CR16 0 5.009 -1.071 -1.431 +BJV C81 C29 C CH3 0 9.420 -3.158 -2.047 +BJV C83 C30 C CH2 0 7.155 0.245 -1.520 +BJV C87 C31 C CH2 0 7.196 0.965 0.835 +BJV C89 C32 C CR6 0 7.898 0.742 2.156 +BJV C91 C33 C CR16 0 8.520 1.788 2.825 +BJV C92 C34 C CR16 0 9.159 1.569 4.036 +BJV C93 C35 C CR16 0 9.183 0.310 4.588 +BJV C94 C36 C CR16 0 8.572 -0.734 3.937 +BJV C95 C37 C CR16 0 7.932 -0.523 2.727 +BJV N19 N1 N NH0 0 -3.172 2.002 -0.280 +BJV N21 N2 N N20 0 -2.281 0.974 -0.218 +BJV N32 N3 N N30 0 -5.820 0.822 -3.196 +BJV N4 N4 N N30 0 -5.597 2.008 3.432 +BJV N85 N5 N N31 0 7.938 0.398 -0.292 +BJV O1 O1 O O2 0 -6.462 1.457 5.839 +BJV O43 O2 O O 0 -6.217 0.408 -5.612 +BJV O47 O3 O O 0 -8.117 1.025 -4.194 +BJV O79 O4 O O 0 8.441 -2.137 -1.833 +BJV S41 S1 S S3 0 -6.895 0.294 -4.355 +BJV CL6 CL1 CL CL 0 0.491 -4.985 -1.839 +BJV H1 H1 H H 0 -6.325 -0.446 5.283 +BJV H2 H2 H H 0 -4.967 0.160 5.837 +BJV H3 H3 H H 0 -7.927 2.718 5.413 +BJV H4 H4 H H 0 -8.219 1.233 4.934 +BJV H5 H5 H H 0 -7.224 3.243 3.455 +BJV H6 H6 H H 0 -7.571 1.778 2.948 +BJV H7 H7 H H 0 -5.713 -0.026 3.252 +BJV H8 H8 H H 0 -4.313 0.465 3.814 +BJV H9 H9 H H 0 -3.060 2.112 2.440 +BJV H10 H10 H H 0 -3.509 3.625 2.594 +BJV H11 H11 H H 0 -5.619 3.142 1.759 +BJV H12 H12 H H 0 -5.218 1.646 1.485 +BJV H13 H13 H H 0 -2.106 3.359 0.740 +BJV H14 H14 H H 0 -3.515 3.907 0.288 +BJV H15 H15 H H 0 -4.914 3.610 -1.683 +BJV H16 H16 H H 0 -5.937 2.589 -1.053 +BJV H17 H17 H H 0 -4.997 2.598 -3.732 +BJV H18 H18 H H 0 -6.504 2.733 -3.270 +BJV H19 H19 H H 0 -4.787 -0.889 -2.822 +BJV H20 H20 H H 0 -4.030 0.089 -3.810 +BJV H21 H21 H H 0 -6.528 -1.949 -4.287 +BJV H22 H22 H H 0 -8.002 -1.644 -4.783 +BJV H23 H23 H H 0 -7.647 -1.540 -3.242 +BJV H24 H24 H H 0 -0.044 -0.345 -1.059 +BJV H25 H25 H H 0 -2.228 -4.356 -1.890 +BJV H26 H26 H H 0 -3.446 -2.411 -1.619 +BJV H27 H27 H H 0 4.522 -4.277 -1.647 +BJV H28 H28 H H 0 6.822 -4.296 -1.861 +BJV H29 H29 H H 0 4.546 -0.255 -1.322 +BJV H30 H30 H H 0 9.391 -3.793 -1.313 +BJV H31 H31 H H 0 10.303 -2.755 -2.092 +BJV H32 H32 H H 0 9.231 -3.617 -2.881 +BJV H33 H33 H H 0 6.527 0.999 -1.608 +BJV H34 H34 H H 0 7.764 0.283 -2.291 +BJV H35 H35 H H 0 6.302 0.556 0.881 +BJV H36 H36 H H 0 7.077 1.931 0.687 +BJV H37 H37 H H 0 8.507 2.656 2.453 +BJV H38 H38 H H 0 9.578 2.288 4.482 +BJV H39 H39 H H 0 9.619 0.164 5.413 +BJV H40 H40 H H 0 8.589 -1.599 4.315 +BJV H41 H41 H H 0 7.514 -1.246 2.286 +BJV H43 H43 H H 0 8.668 0.845 -0.442 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BJV C2 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +BJV C6 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +BJV C5 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +BJV C3 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +BJV C15 C(CN[5a]HH)(CN[6]HH)(H)2 +BJV C22 C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,2|C<3>,2|C<4>,4|H<1>} +BJV C13 C(N[6]C[6]2)(CCHH)(H)2 +BJV C17 C(N[5a]C[5a,6]N[5a])(CCHH)(H)2 +BJV C23 C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[6a]N[5a])(C[6]N[6]HH){1|S<4>,2|C<3>,2|C<4>,2|H<1>} +BJV C24 C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a]C)(C[6]C[6]HH){1|C<3>,1|N<3>,4|H<1>} +BJV C30 C[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]HH)(H)2{1|C<3>,1|N<2>,1|S<4>,2|C<4>} +BJV C31 C[6](C[6]C[5a,6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|N<3>,2|H<1>} +BJV C33 C[6](C[5a,6]C[5a,6]C[5a])(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,1|N<2>,1|N<3>,2|H<1>} +BJV C39 C[6a](C[5a]C[5a,6]N[5a])(C[6a]C[6a]H)2{1|C<2>,1|C<4>,1|H<1>,1|N<3>,2|C<3>} +BJV C45 C(SN[6]OO)(H)3 +BJV C49 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>} +BJV C50 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC){1|H<1>,2|C<3>} +BJV C51 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(Cl){1|C<3>,2|H<1>} +BJV C52 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<2>,2|C<3>} +BJV C53 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>} +BJV C62 C(C[6a]C[6a]2)(CC[6a]) +BJV C64 C(C[6a]C[6a]2)(CC[6a]) +BJV C66 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|C<4>,1|H<1>} +BJV C68 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +BJV C69 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|C<4>} +BJV C70 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +BJV C71 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHHN){1|C<2>,1|C<3>,1|H<1>} +BJV C72 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|O<2>} +BJV C81 C(OC[6a])(H)3 +BJV C83 C(C[6a]C[6a]2)(NCH)(H)2 +BJV C87 C(C[6a]C[6a]2)(NCH)(H)2 +BJV C89 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +BJV C91 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BJV C92 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +BJV C93 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +BJV C94 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +BJV C95 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BJV N19 N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a])(CCHH){1|C<3>,2|C<4>,2|H<1>} +BJV N21 N[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C){2|C<3>,2|C<4>} +BJV N32 N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(SCOO){2|C<3>,2|H<1>} +BJV N4 N[6](C[6]C[6]HH)2(CCHH){1|O<2>,4|H<1>} +BJV N85 N(CC[6a]HH)2(H) +BJV O1 O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +BJV O43 O(SN[6]CO) +BJV O47 O(SN[6]CO) +BJV O79 O(C[6a]C[6a]2)(CH3) +BJV S41 S(N[6]C[6]2)(CH3)(O)2 +BJV CL6 Cl(C[6a]C[6a]2) +BJV H1 H(C[6]C[6]O[6]H) +BJV H2 H(C[6]C[6]O[6]H) +BJV H3 H(C[6]C[6]O[6]H) +BJV H4 H(C[6]C[6]O[6]H) +BJV H5 H(C[6]C[6]N[6]H) +BJV H6 H(C[6]C[6]N[6]H) +BJV H7 H(C[6]C[6]N[6]H) +BJV H8 H(C[6]C[6]N[6]H) +BJV H9 H(CCCH) +BJV H10 H(CCCH) +BJV H11 H(CN[6]CH) +BJV H12 H(CN[6]CH) +BJV H13 H(CN[5a]CH) +BJV H14 H(CN[5a]CH) +BJV H15 H(C[6]C[5a,6]C[6]H) +BJV H16 H(C[6]C[5a,6]C[6]H) +BJV H17 H(C[6]C[6]N[6]H) +BJV H18 H(C[6]C[6]N[6]H) +BJV H19 H(C[6]C[5a,6]N[6]H) +BJV H20 H(C[6]C[5a,6]N[6]H) +BJV H21 H(CHHS) +BJV H22 H(CHHS) +BJV H23 H(CHHS) +BJV H24 H(C[6a]C[6a]2) +BJV H25 H(C[6a]C[6a]2) +BJV H26 H(C[6a]C[6a]2) +BJV H27 H(C[6a]C[6a]2) +BJV H28 H(C[6a]C[6a]2) +BJV H29 H(C[6a]C[6a]2) +BJV H30 H(CHHO) +BJV H31 H(CHHO) +BJV H32 H(CHHO) +BJV H33 H(CC[6a]HN) +BJV H34 H(CC[6a]HN) +BJV H35 H(CC[6a]HN) +BJV H36 H(CC[6a]HN) +BJV H37 H(C[6a]C[6a]2) +BJV H38 H(C[6a]C[6a]2) +BJV H39 H(C[6a]C[6a]2) +BJV H40 H(C[6a]C[6a]2) +BJV H41 H(C[6a]C[6a]2) +BJV H43 H(NCC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BJV C6 O1 SINGLE n 1.420 0.0100 1.420 0.0100 -BJV C6 C5 SINGLE n 1.506 0.0100 1.506 0.0100 -BJV C2 O1 SINGLE n 1.420 0.0100 1.420 0.0100 -BJV C2 C3 SINGLE n 1.506 0.0100 1.506 0.0100 -BJV C5 N4 SINGLE n 1.464 0.0116 1.464 0.0116 -BJV C3 N4 SINGLE n 1.464 0.0116 1.464 0.0116 -BJV C13 N4 SINGLE n 1.470 0.0112 1.470 0.0112 -BJV C15 C13 SINGLE n 1.520 0.0116 1.520 0.0116 -BJV C15 C17 SINGLE n 1.517 0.0147 1.517 0.0147 -BJV C17 N19 SINGLE n 1.460 0.0100 1.460 0.0100 -BJV C81 O79 SINGLE n 1.424 0.0117 1.424 0.0117 -BJV C70 O79 SINGLE n 1.365 0.0147 1.365 0.0147 -BJV C71 C83 SINGLE n 1.509 0.0100 1.509 0.0100 -BJV C83 N85 SINGLE n 1.463 0.0100 1.463 0.0100 -BJV N19 N21 SINGLE y 1.355 0.0102 1.355 0.0102 -BJV C24 N19 SINGLE y 1.357 0.0100 1.357 0.0100 -BJV C70 C71 DOUBLE y 1.396 0.0100 1.396 0.0100 -BJV C69 C70 SINGLE y 1.385 0.0100 1.385 0.0100 -BJV C71 C72 SINGLE y 1.385 0.0100 1.385 0.0100 -BJV C24 C30 SINGLE n 1.487 0.0100 1.487 0.0100 -BJV C30 C31 SINGLE n 1.516 0.0115 1.516 0.0115 -BJV C22 N21 DOUBLE y 1.339 0.0100 1.339 0.0100 -BJV C68 C69 DOUBLE y 1.379 0.0100 1.379 0.0100 -BJV C23 C24 DOUBLE y 1.361 0.0105 1.361 0.0105 -BJV C66 C72 DOUBLE y 1.396 0.0119 1.396 0.0119 -BJV C66 C68 SINGLE y 1.394 0.0102 1.394 0.0102 -BJV C64 C66 SINGLE n 1.437 0.0100 1.437 0.0100 -BJV C31 N32 SINGLE n 1.466 0.0113 1.466 0.0113 -BJV C22 C23 SINGLE y 1.411 0.0100 1.411 0.0100 -BJV C22 C39 SINGLE n 1.476 0.0100 1.476 0.0100 -BJV C62 C64 TRIPLE n 1.196 0.0181 1.196 0.0181 -BJV C23 C33 SINGLE n 1.491 0.0152 1.491 0.0152 -BJV C39 C49 DOUBLE y 1.391 0.0100 1.391 0.0100 -BJV C49 C50 SINGLE y 1.394 0.0100 1.394 0.0100 -BJV C50 C62 SINGLE n 1.437 0.0100 1.437 0.0100 -BJV C39 C53 SINGLE y 1.390 0.0100 1.390 0.0100 -BJV C50 C51 DOUBLE y 1.397 0.0142 1.397 0.0142 -BJV C33 N32 SINGLE n 1.468 0.0116 1.468 0.0116 -BJV C87 N85 SINGLE n 1.463 0.0100 1.463 0.0100 -BJV C52 C53 DOUBLE y 1.382 0.0100 1.382 0.0100 -BJV N32 S41 SINGLE n 1.635 0.0101 1.635 0.0101 -BJV C51 C52 SINGLE y 1.380 0.0128 1.380 0.0128 -BJV C51 CL6 SINGLE n 1.739 0.0102 1.739 0.0102 -BJV C87 C89 SINGLE n 1.509 0.0100 1.509 0.0100 -BJV C45 S41 SINGLE n 1.751 0.0100 1.751 0.0100 -BJV O47 S41 DOUBLE n 1.428 0.0100 1.428 0.0100 -BJV O43 S41 DOUBLE n 1.428 0.0100 1.428 0.0100 -BJV C89 C95 SINGLE y 1.386 0.0100 1.386 0.0100 -BJV C89 C91 DOUBLE y 1.386 0.0100 1.386 0.0100 -BJV C94 C95 DOUBLE y 1.386 0.0100 1.386 0.0100 -BJV C91 C92 SINGLE y 1.386 0.0100 1.386 0.0100 -BJV C93 C94 SINGLE y 1.374 0.0127 1.374 0.0127 -BJV C92 C93 DOUBLE y 1.376 0.0124 1.376 0.0124 -BJV C2 H1 SINGLE n 1.089 0.0100 0.978 0.0127 -BJV C2 H2 SINGLE n 1.089 0.0100 0.978 0.0127 -BJV C6 H3 SINGLE n 1.089 0.0100 0.978 0.0127 -BJV C6 H4 SINGLE n 1.089 0.0100 0.978 0.0127 -BJV C5 H5 SINGLE n 1.089 0.0100 0.983 0.0103 -BJV C5 H6 SINGLE n 1.089 0.0100 0.983 0.0103 -BJV C3 H7 SINGLE n 1.089 0.0100 0.983 0.0103 -BJV C3 H8 SINGLE n 1.089 0.0100 0.983 0.0103 -BJV C15 H9 SINGLE n 1.089 0.0100 0.981 0.0160 -BJV C15 H10 SINGLE n 1.089 0.0100 0.981 0.0160 -BJV C13 H11 SINGLE n 1.089 0.0100 0.977 0.0152 -BJV C13 H12 SINGLE n 1.089 0.0100 0.977 0.0152 -BJV C17 H13 SINGLE n 1.089 0.0100 0.978 0.0180 -BJV C17 H14 SINGLE n 1.089 0.0100 0.978 0.0180 -BJV C30 H15 SINGLE n 1.089 0.0100 0.971 0.0200 -BJV C30 H16 SINGLE n 1.089 0.0100 0.971 0.0200 -BJV C31 H17 SINGLE n 1.089 0.0100 0.970 0.0100 -BJV C31 H18 SINGLE n 1.089 0.0100 0.970 0.0100 -BJV C33 H19 SINGLE n 1.089 0.0100 0.980 0.0174 -BJV C33 H20 SINGLE n 1.089 0.0100 0.980 0.0174 -BJV C45 H21 SINGLE n 1.089 0.0100 0.967 0.0126 -BJV C45 H22 SINGLE n 1.089 0.0100 0.967 0.0126 -BJV C45 H23 SINGLE n 1.089 0.0100 0.967 0.0126 -BJV C49 H24 SINGLE n 1.082 0.0130 0.932 0.0100 -BJV C52 H25 SINGLE n 1.082 0.0130 0.939 0.0155 -BJV C53 H26 SINGLE n 1.082 0.0130 0.937 0.0116 -BJV C68 H27 SINGLE n 1.082 0.0130 0.942 0.0184 -BJV C69 H28 SINGLE n 1.082 0.0130 0.942 0.0170 -BJV C72 H29 SINGLE n 1.082 0.0130 0.944 0.0123 -BJV C81 H30 SINGLE n 1.089 0.0100 0.971 0.0157 -BJV C81 H31 SINGLE n 1.089 0.0100 0.971 0.0157 -BJV C81 H32 SINGLE n 1.089 0.0100 0.971 0.0157 -BJV C83 H33 SINGLE n 1.089 0.0100 0.981 0.0172 -BJV C83 H34 SINGLE n 1.089 0.0100 0.981 0.0172 -BJV C87 H35 SINGLE n 1.089 0.0100 0.981 0.0172 -BJV C87 H36 SINGLE n 1.089 0.0100 0.981 0.0172 -BJV C91 H37 SINGLE n 1.082 0.0130 0.944 0.0174 -BJV C92 H38 SINGLE n 1.082 0.0130 0.944 0.0175 -BJV C93 H39 SINGLE n 1.082 0.0130 0.944 0.0161 -BJV C94 H40 SINGLE n 1.082 0.0130 0.944 0.0175 -BJV C95 H41 SINGLE n 1.082 0.0130 0.944 0.0174 -BJV N85 H43 SINGLE n 1.036 0.0160 0.903 0.0200 +BJV C6 O1 SINGLE n 1.420 0.0130 1.420 0.0130 +BJV C6 C5 SINGLE n 1.506 0.0113 1.506 0.0113 +BJV C2 O1 SINGLE n 1.420 0.0130 1.420 0.0130 +BJV C2 C3 SINGLE n 1.506 0.0113 1.506 0.0113 +BJV C5 N4 SINGLE n 1.465 0.0136 1.465 0.0136 +BJV C3 N4 SINGLE n 1.465 0.0136 1.465 0.0136 +BJV C13 N4 SINGLE n 1.467 0.0100 1.467 0.0100 +BJV C15 C13 SINGLE n 1.523 0.0144 1.523 0.0144 +BJV C15 C17 SINGLE n 1.522 0.0100 1.522 0.0100 +BJV C17 N19 SINGLE n 1.458 0.0117 1.458 0.0117 +BJV C81 O79 SINGLE n 1.424 0.0142 1.424 0.0142 +BJV C70 O79 SINGLE n 1.370 0.0173 1.370 0.0173 +BJV C71 C83 SINGLE n 1.504 0.0100 1.504 0.0100 +BJV C83 N85 SINGLE n 1.458 0.0100 1.458 0.0100 +BJV N19 N21 SINGLE y 1.358 0.0146 1.358 0.0146 +BJV C24 N19 SINGLE y 1.352 0.0100 1.352 0.0100 +BJV C70 C71 DOUBLE y 1.395 0.0100 1.395 0.0100 +BJV C69 C70 SINGLE y 1.385 0.0100 1.385 0.0100 +BJV C71 C72 SINGLE y 1.385 0.0100 1.385 0.0100 +BJV C24 C30 SINGLE n 1.485 0.0139 1.485 0.0139 +BJV C30 C31 SINGLE n 1.519 0.0100 1.519 0.0100 +BJV C22 N21 DOUBLE y 1.340 0.0100 1.340 0.0100 +BJV C68 C69 DOUBLE y 1.379 0.0100 1.379 0.0100 +BJV C23 C24 DOUBLE y 1.367 0.0188 1.367 0.0188 +BJV C66 C72 DOUBLE y 1.397 0.0116 1.397 0.0116 +BJV C66 C68 SINGLE y 1.393 0.0121 1.393 0.0121 +BJV C64 C66 SINGLE n 1.431 0.0100 1.431 0.0100 +BJV C31 N32 SINGLE n 1.462 0.0136 1.462 0.0136 +BJV C22 C23 SINGLE y 1.402 0.0152 1.402 0.0152 +BJV C22 C39 SINGLE n 1.477 0.0100 1.477 0.0100 +BJV C62 C64 TRIPLE n 1.196 0.0158 1.196 0.0158 +BJV C23 C33 SINGLE n 1.499 0.0100 1.499 0.0100 +BJV C39 C49 DOUBLE y 1.392 0.0104 1.392 0.0104 +BJV C49 C50 SINGLE y 1.386 0.0100 1.386 0.0100 +BJV C50 C62 SINGLE n 1.435 0.0106 1.435 0.0106 +BJV C39 C53 SINGLE y 1.389 0.0100 1.389 0.0100 +BJV C50 C51 DOUBLE y 1.388 0.0172 1.388 0.0172 +BJV C33 N32 SINGLE n 1.470 0.0106 1.470 0.0106 +BJV C87 N85 SINGLE n 1.458 0.0100 1.458 0.0100 +BJV C52 C53 DOUBLE y 1.382 0.0100 1.382 0.0100 +BJV N32 S41 SINGLE n 1.632 0.0200 1.632 0.0200 +BJV C51 C52 SINGLE y 1.383 0.0100 1.383 0.0100 +BJV C51 CL6 SINGLE n 1.738 0.0105 1.738 0.0105 +BJV C87 C89 SINGLE n 1.511 0.0100 1.511 0.0100 +BJV C45 S41 SINGLE n 1.757 0.0100 1.757 0.0100 +BJV O47 S41 DOUBLE n 1.433 0.0100 1.433 0.0100 +BJV O43 S41 DOUBLE n 1.433 0.0100 1.433 0.0100 +BJV C89 C95 SINGLE y 1.388 0.0100 1.388 0.0100 +BJV C89 C91 DOUBLE y 1.388 0.0100 1.388 0.0100 +BJV C94 C95 DOUBLE y 1.386 0.0131 1.386 0.0131 +BJV C91 C92 SINGLE y 1.386 0.0131 1.386 0.0131 +BJV C93 C94 SINGLE y 1.375 0.0155 1.375 0.0155 +BJV C92 C93 DOUBLE y 1.376 0.0151 1.376 0.0151 +BJV C2 H1 SINGLE n 1.092 0.0100 0.981 0.0188 +BJV C2 H2 SINGLE n 1.092 0.0100 0.981 0.0188 +BJV C6 H3 SINGLE n 1.092 0.0100 0.981 0.0188 +BJV C6 H4 SINGLE n 1.092 0.0100 0.981 0.0188 +BJV C5 H5 SINGLE n 1.092 0.0100 0.982 0.0103 +BJV C5 H6 SINGLE n 1.092 0.0100 0.982 0.0103 +BJV C3 H7 SINGLE n 1.092 0.0100 0.982 0.0103 +BJV C3 H8 SINGLE n 1.092 0.0100 0.982 0.0103 +BJV C15 H9 SINGLE n 1.092 0.0100 0.983 0.0100 +BJV C15 H10 SINGLE n 1.092 0.0100 0.983 0.0100 +BJV C13 H11 SINGLE n 1.092 0.0100 0.978 0.0107 +BJV C13 H12 SINGLE n 1.092 0.0100 0.978 0.0107 +BJV C17 H13 SINGLE n 1.092 0.0100 0.979 0.0105 +BJV C17 H14 SINGLE n 1.092 0.0100 0.979 0.0105 +BJV C30 H15 SINGLE n 1.092 0.0100 0.972 0.0200 +BJV C30 H16 SINGLE n 1.092 0.0100 0.972 0.0200 +BJV C31 H17 SINGLE n 1.092 0.0100 0.980 0.0115 +BJV C31 H18 SINGLE n 1.092 0.0100 0.980 0.0115 +BJV C33 H19 SINGLE n 1.092 0.0100 0.980 0.0108 +BJV C33 H20 SINGLE n 1.092 0.0100 0.980 0.0108 +BJV C45 H21 SINGLE n 1.092 0.0100 0.970 0.0200 +BJV C45 H22 SINGLE n 1.092 0.0100 0.970 0.0200 +BJV C45 H23 SINGLE n 1.092 0.0100 0.970 0.0200 +BJV C49 H24 SINGLE n 1.085 0.0150 0.937 0.0100 +BJV C52 H25 SINGLE n 1.085 0.0150 0.939 0.0161 +BJV C53 H26 SINGLE n 1.085 0.0150 0.937 0.0116 +BJV C68 H27 SINGLE n 1.085 0.0150 0.942 0.0182 +BJV C69 H28 SINGLE n 1.085 0.0150 0.949 0.0200 +BJV C72 H29 SINGLE n 1.085 0.0150 0.945 0.0132 +BJV C81 H30 SINGLE n 1.092 0.0100 0.971 0.0159 +BJV C81 H31 SINGLE n 1.092 0.0100 0.971 0.0159 +BJV C81 H32 SINGLE n 1.092 0.0100 0.971 0.0159 +BJV C83 H33 SINGLE n 1.092 0.0100 0.983 0.0132 +BJV C83 H34 SINGLE n 1.092 0.0100 0.983 0.0132 +BJV C87 H35 SINGLE n 1.092 0.0100 0.983 0.0132 +BJV C87 H36 SINGLE n 1.092 0.0100 0.983 0.0132 +BJV C91 H37 SINGLE n 1.085 0.0150 0.944 0.0143 +BJV C92 H38 SINGLE n 1.085 0.0150 0.944 0.0180 +BJV C93 H39 SINGLE n 1.085 0.0150 0.944 0.0170 +BJV C94 H40 SINGLE n 1.085 0.0150 0.944 0.0180 +BJV C95 H41 SINGLE n 1.085 0.0150 0.944 0.0143 +BJV N85 H43 SINGLE n 1.018 0.0520 0.868 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -223,176 +319,177 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BJV O1 C2 C3 111.652 1.50 -BJV O1 C2 H1 109.195 1.50 -BJV O1 C2 H2 109.195 1.50 -BJV C3 C2 H1 109.301 1.50 -BJV C3 C2 H2 109.301 1.50 -BJV H1 C2 H2 108.175 1.50 -BJV O1 C6 C5 111.652 1.50 -BJV O1 C6 H3 109.195 1.50 -BJV O1 C6 H4 109.195 1.50 -BJV C5 C6 H3 109.301 1.50 -BJV C5 C6 H4 109.301 1.50 -BJV H3 C6 H4 108.175 1.50 -BJV C6 C5 N4 110.272 1.50 -BJV C6 C5 H5 109.668 1.50 -BJV C6 C5 H6 109.668 1.50 -BJV N4 C5 H5 109.589 1.50 -BJV N4 C5 H6 109.589 1.50 -BJV H5 C5 H6 108.316 1.50 -BJV C2 C3 N4 110.272 1.50 -BJV C2 C3 H7 109.668 1.50 -BJV C2 C3 H8 109.668 1.50 -BJV N4 C3 H7 109.589 1.50 -BJV N4 C3 H8 109.589 1.50 -BJV H7 C3 H8 108.316 1.50 -BJV C13 C15 C17 113.440 2.25 -BJV C13 C15 H9 109.057 1.50 -BJV C13 C15 H10 109.057 1.50 -BJV C17 C15 H9 108.995 1.50 -BJV C17 C15 H10 108.995 1.50 -BJV H9 C15 H10 107.715 1.50 -BJV N21 C22 C23 110.102 1.50 -BJV N21 C22 C39 120.087 1.50 -BJV C23 C22 C39 129.811 1.50 -BJV N4 C13 C15 113.885 1.66 -BJV N4 C13 H11 108.728 1.50 -BJV N4 C13 H12 108.728 1.50 -BJV C15 C13 H11 109.078 1.50 -BJV C15 C13 H12 109.078 1.50 -BJV H11 C13 H12 107.831 1.50 -BJV C15 C17 N19 112.560 1.50 -BJV C15 C17 H13 109.073 1.50 -BJV C15 C17 H14 109.073 1.50 -BJV N19 C17 H13 109.127 1.50 -BJV N19 C17 H14 109.127 1.50 -BJV H13 C17 H14 107.991 1.50 -BJV C24 C23 C22 107.271 1.55 -BJV C24 C23 C33 122.478 1.52 -BJV C22 C23 C33 130.251 2.34 -BJV N19 C24 C30 126.655 1.77 -BJV N19 C24 C23 107.918 1.96 -BJV C30 C24 C23 125.427 1.68 -BJV C24 C30 C31 107.976 1.50 -BJV C24 C30 H15 110.082 1.50 -BJV C24 C30 H16 110.082 1.50 -BJV C31 C30 H15 109.463 1.50 -BJV C31 C30 H16 109.463 1.50 -BJV H15 C30 H16 108.255 1.50 -BJV C30 C31 N32 110.691 1.50 -BJV C30 C31 H17 109.417 1.50 -BJV C30 C31 H18 109.417 1.50 -BJV N32 C31 H17 109.668 1.50 -BJV N32 C31 H18 109.668 1.50 -BJV H17 C31 H18 108.200 1.50 -BJV C23 C33 N32 108.451 1.50 -BJV C23 C33 H19 110.691 1.50 -BJV C23 C33 H20 110.691 1.50 -BJV N32 C33 H19 109.928 1.50 -BJV N32 C33 H20 109.928 1.50 -BJV H19 C33 H20 108.071 1.50 -BJV C22 C39 C49 120.505 1.50 -BJV C22 C39 C53 120.452 1.50 -BJV C49 C39 C53 119.043 1.50 -BJV S41 C45 H21 109.337 1.50 -BJV S41 C45 H22 109.337 1.50 -BJV S41 C45 H23 109.337 1.50 -BJV H21 C45 H22 109.719 1.50 -BJV H21 C45 H23 109.719 1.50 -BJV H22 C45 H23 109.719 1.50 -BJV C39 C49 C50 120.285 1.50 -BJV C39 C49 H24 119.774 1.50 -BJV C50 C49 H24 119.941 1.50 -BJV C49 C50 C62 119.926 1.50 -BJV C49 C50 C51 120.148 1.50 -BJV C62 C50 C51 119.925 1.50 -BJV C50 C51 C52 120.219 1.50 -BJV C50 C51 CL6 120.513 1.50 -BJV C52 C51 CL6 119.268 1.50 -BJV C53 C52 C51 119.607 1.50 -BJV C53 C52 H25 120.280 1.50 -BJV C51 C52 H25 120.114 1.50 -BJV C39 C53 C52 120.698 1.50 -BJV C39 C53 H26 119.729 1.50 -BJV C52 C53 H26 119.573 1.50 -BJV C64 C62 C50 180.000 3.00 -BJV C66 C64 C62 177.489 1.61 -BJV C72 C66 C68 118.856 1.50 -BJV C72 C66 C64 120.393 1.50 -BJV C68 C66 C64 120.751 1.50 -BJV C69 C68 C66 121.286 1.50 -BJV C69 C68 H27 119.177 1.50 -BJV C66 C68 H27 119.537 1.50 -BJV C70 C69 C68 119.996 1.50 -BJV C70 C69 H28 119.983 1.50 -BJV C68 C69 H28 120.022 1.50 -BJV O79 C70 C71 115.242 1.50 -BJV O79 C70 C69 124.051 1.50 -BJV C71 C70 C69 120.706 1.50 -BJV C83 C71 C70 120.489 1.51 -BJV C83 C71 C72 121.496 1.50 -BJV C70 C71 C72 118.015 1.50 -BJV C71 C72 C66 121.140 1.50 -BJV C71 C72 H29 119.181 1.50 -BJV C66 C72 H29 119.679 1.50 -BJV O79 C81 H30 109.428 1.50 -BJV O79 C81 H31 109.428 1.50 -BJV O79 C81 H32 109.428 1.50 -BJV H30 C81 H31 109.509 1.50 -BJV H30 C81 H32 109.509 1.50 -BJV H31 C81 H32 109.509 1.50 -BJV C71 C83 N85 112.898 1.76 -BJV C71 C83 H33 108.972 1.50 -BJV C71 C83 H34 108.972 1.50 -BJV N85 C83 H33 109.207 1.50 -BJV N85 C83 H34 109.207 1.50 -BJV H33 C83 H34 107.860 1.50 -BJV N85 C87 C89 112.898 1.76 -BJV N85 C87 H35 109.207 1.50 -BJV N85 C87 H36 109.207 1.50 -BJV C89 C87 H35 109.073 1.50 -BJV C89 C87 H36 109.073 1.50 -BJV H35 C87 H36 107.860 1.50 -BJV C87 C89 C95 120.710 1.50 -BJV C87 C89 C91 120.710 1.50 -BJV C95 C89 C91 118.580 1.50 -BJV C89 C91 C92 120.442 1.50 -BJV C89 C91 H37 119.742 1.50 -BJV C92 C91 H37 119.815 1.50 -BJV C91 C92 C93 120.273 1.50 -BJV C91 C92 H38 119.818 1.50 -BJV C93 C92 H38 119.909 1.50 -BJV C94 C93 C92 119.997 1.50 -BJV C94 C93 H39 119.998 1.50 -BJV C92 C93 H39 119.998 1.50 -BJV C95 C94 C93 120.273 1.50 -BJV C95 C94 H40 119.818 1.50 -BJV C93 C94 H40 119.909 1.50 -BJV C89 C95 C94 120.442 1.50 -BJV C89 C95 H41 119.742 1.50 -BJV C94 C95 H41 119.815 1.50 -BJV C17 N19 N21 122.294 1.60 -BJV C17 N19 C24 129.285 1.82 -BJV N21 N19 C24 108.420 1.50 -BJV N19 N21 C22 106.288 1.50 -BJV C31 N32 C33 111.118 1.85 -BJV C31 N32 S41 117.111 2.28 -BJV C33 N32 S41 117.823 2.12 -BJV C5 N4 C3 108.582 1.50 -BJV C5 N4 C13 111.528 2.60 -BJV C3 N4 C13 111.528 2.60 -BJV C83 N85 C87 112.488 1.50 -BJV C83 N85 H43 110.589 3.00 -BJV C87 N85 H43 110.589 3.00 -BJV C6 O1 C2 109.829 1.50 -BJV C81 O79 C70 118.009 1.50 -BJV N32 S41 C45 107.070 1.78 -BJV N32 S41 O47 106.878 1.50 -BJV N32 S41 O43 106.878 1.50 -BJV C45 S41 O47 108.236 1.50 -BJV C45 S41 O43 108.236 1.50 -BJV O47 S41 O43 118.311 1.50 +BJV O1 C2 C3 111.608 1.50 +BJV O1 C2 H1 109.192 1.50 +BJV O1 C2 H2 109.192 1.50 +BJV C3 C2 H1 109.319 1.50 +BJV C3 C2 H2 109.319 1.50 +BJV H1 C2 H2 108.237 1.54 +BJV O1 C6 C5 111.608 1.50 +BJV O1 C6 H3 109.192 1.50 +BJV O1 C6 H4 109.192 1.50 +BJV C5 C6 H3 109.319 1.50 +BJV C5 C6 H4 109.319 1.50 +BJV H3 C6 H4 108.237 1.54 +BJV C6 C5 N4 110.238 1.50 +BJV C6 C5 H5 109.683 1.50 +BJV C6 C5 H6 109.683 1.50 +BJV N4 C5 H5 109.603 1.50 +BJV N4 C5 H6 109.603 1.50 +BJV H5 C5 H6 108.330 1.71 +BJV C2 C3 N4 110.238 1.50 +BJV C2 C3 H7 109.683 1.50 +BJV C2 C3 H8 109.683 1.50 +BJV N4 C3 H7 109.603 1.50 +BJV N4 C3 H8 109.603 1.50 +BJV H7 C3 H8 108.330 1.71 +BJV C13 C15 C17 113.912 3.00 +BJV C13 C15 H9 111.019 3.00 +BJV C13 C15 H10 111.019 3.00 +BJV C17 C15 H9 108.998 1.50 +BJV C17 C15 H10 108.998 1.50 +BJV H9 C15 H10 108.301 1.50 +BJV N21 C22 C23 109.666 1.50 +BJV N21 C22 C39 119.825 1.50 +BJV C23 C22 C39 130.508 1.50 +BJV N4 C13 C15 113.460 2.50 +BJV N4 C13 H11 108.786 1.50 +BJV N4 C13 H12 108.786 1.50 +BJV C15 C13 H11 108.960 1.50 +BJV C15 C13 H12 108.960 1.50 +BJV H11 C13 H12 107.914 1.50 +BJV C15 C17 N19 112.423 1.57 +BJV C15 C17 H13 109.107 1.50 +BJV C15 C17 H14 109.107 1.50 +BJV N19 C17 H13 109.148 1.50 +BJV N19 C17 H14 109.148 1.50 +BJV H13 C17 H14 107.982 1.50 +BJV C24 C23 C22 107.566 3.00 +BJV C24 C23 C33 120.825 1.50 +BJV C22 C23 C33 131.609 3.00 +BJV N19 C24 C30 127.291 1.50 +BJV N19 C24 C23 106.711 1.50 +BJV C30 C24 C23 125.998 1.50 +BJV C24 C30 C31 107.632 1.50 +BJV C24 C30 H15 109.770 1.50 +BJV C24 C30 H16 109.770 1.50 +BJV C31 C30 H15 110.075 1.50 +BJV C31 C30 H16 110.075 1.50 +BJV H15 C30 H16 108.416 1.50 +BJV C30 C31 N32 110.984 3.00 +BJV C30 C31 H17 109.252 1.50 +BJV C30 C31 H18 109.252 1.50 +BJV N32 C31 H17 109.688 1.50 +BJV N32 C31 H18 109.688 1.50 +BJV H17 C31 H18 108.071 1.50 +BJV C23 C33 N32 108.303 1.50 +BJV C23 C33 H19 109.958 1.50 +BJV C23 C33 H20 109.958 1.50 +BJV N32 C33 H19 110.131 1.50 +BJV N32 C33 H20 110.131 1.50 +BJV H19 C33 H20 108.414 1.50 +BJV C22 C39 C49 120.521 1.50 +BJV C22 C39 C53 120.495 1.50 +BJV C49 C39 C53 118.984 1.50 +BJV S41 C45 H21 109.393 1.50 +BJV S41 C45 H22 109.393 1.50 +BJV S41 C45 H23 109.393 1.50 +BJV H21 C45 H22 109.613 1.50 +BJV H21 C45 H23 109.613 1.50 +BJV H22 C45 H23 109.613 1.50 +BJV C39 C49 C50 121.027 1.50 +BJV C39 C49 H24 119.390 1.50 +BJV C50 C49 H24 119.583 1.50 +BJV C49 C50 C62 119.860 1.67 +BJV C49 C50 C51 119.462 1.50 +BJV C62 C50 C51 120.677 1.50 +BJV C50 C51 C52 120.194 1.61 +BJV C50 C51 CL6 120.576 1.50 +BJV C52 C51 CL6 119.230 1.50 +BJV C53 C52 C51 119.603 1.50 +BJV C53 C52 H25 120.283 1.50 +BJV C51 C52 H25 120.113 1.50 +BJV C39 C53 C52 120.730 1.50 +BJV C39 C53 H26 119.711 1.50 +BJV C52 C53 H26 119.559 1.50 +BJV C64 C62 C50 180.000 3.00 +BJV C66 C64 C62 180.000 3.00 +BJV C72 C66 C68 119.246 1.50 +BJV C72 C66 C64 120.093 1.50 +BJV C68 C66 C64 120.661 1.50 +BJV C69 C68 C66 121.159 1.50 +BJV C69 C68 H27 119.240 1.50 +BJV C66 C68 H27 119.601 1.50 +BJV C70 C69 C68 119.107 1.50 +BJV C70 C69 H28 120.417 1.50 +BJV C68 C69 H28 120.476 1.50 +BJV O79 C70 C71 114.992 1.50 +BJV O79 C70 C69 123.683 1.50 +BJV C71 C70 C69 121.325 1.50 +BJV C83 C71 C70 120.400 1.79 +BJV C83 C71 C72 121.426 2.06 +BJV C70 C71 C72 118.174 1.50 +BJV C71 C72 C66 120.989 1.50 +BJV C71 C72 H29 119.185 1.50 +BJV C66 C72 H29 119.826 1.50 +BJV O79 C81 H30 109.437 1.50 +BJV O79 C81 H31 109.437 1.50 +BJV O79 C81 H32 109.437 1.50 +BJV H30 C81 H31 109.501 1.55 +BJV H30 C81 H32 109.501 1.55 +BJV H31 C81 H32 109.501 1.55 +BJV C71 C83 N85 112.759 3.00 +BJV C71 C83 H33 109.016 1.50 +BJV C71 C83 H34 109.016 1.50 +BJV N85 C83 H33 109.040 1.50 +BJV N85 C83 H34 109.040 1.50 +BJV H33 C83 H34 107.905 1.50 +BJV N85 C87 C89 113.049 3.00 +BJV N85 C87 H35 109.040 1.50 +BJV N85 C87 H36 109.040 1.50 +BJV C89 C87 H35 109.042 1.50 +BJV C89 C87 H36 109.042 1.50 +BJV H35 C87 H36 107.905 1.50 +BJV C87 C89 C95 120.716 1.67 +BJV C87 C89 C91 120.716 1.67 +BJV C95 C89 C91 118.568 1.50 +BJV C89 C91 C92 120.461 1.50 +BJV C89 C91 H37 119.732 1.50 +BJV C92 C91 H37 119.807 1.50 +BJV C91 C92 C93 120.272 1.50 +BJV C91 C92 H38 119.809 1.50 +BJV C93 C92 H38 119.919 1.50 +BJV C94 C93 C92 119.965 1.50 +BJV C94 C93 H39 120.018 1.50 +BJV C92 C93 H39 120.018 1.50 +BJV C95 C94 C93 120.272 1.50 +BJV C95 C94 H40 119.809 1.50 +BJV C93 C94 H40 119.919 1.50 +BJV C89 C95 C94 120.461 1.50 +BJV C89 C95 H41 119.732 1.50 +BJV C94 C95 H41 119.807 1.50 +BJV C17 N19 N21 121.166 1.50 +BJV C17 N19 C24 128.054 2.96 +BJV N21 N19 C24 110.779 1.50 +BJV N19 N21 C22 105.277 1.50 +BJV C31 N32 C33 114.365 1.50 +BJV C31 N32 S41 116.527 3.00 +BJV C33 N32 S41 117.287 3.00 +BJV C5 N4 C3 108.709 1.50 +BJV C5 N4 C13 111.320 3.00 +BJV C3 N4 C13 111.320 3.00 +BJV C83 N85 C87 111.984 1.50 +BJV C83 N85 H43 111.494 3.00 +BJV C87 N85 H43 111.494 3.00 +BJV C6 O1 C2 109.840 1.50 +BJV C81 O79 C70 117.934 2.75 +BJV N32 S41 C45 106.834 3.00 +BJV N32 S41 O47 107.358 2.11 +BJV N32 S41 O43 107.358 2.11 +BJV C45 S41 O47 108.401 1.50 +BJV C45 S41 O43 108.401 1.50 +BJV O47 S41 O43 118.411 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -403,56 +500,54 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BJV sp3_sp3_49 O1 C2 C3 N4 180.000 10.0 3 -BJV sp3_sp3_22 C3 C2 O1 C6 60.000 10.0 3 -BJV sp3_sp3_1 C24 C30 C31 N32 60.000 10.0 3 -BJV sp3_sp3_11 C30 C31 N32 S41 60.000 10.0 3 -BJV sp3_sp3_17 C23 C33 N32 S41 180.000 10.0 3 -BJV const_15 C22 C39 C49 C50 180.000 10.0 2 -BJV const_83 C22 C39 C53 C52 180.000 10.0 2 -BJV sp3_sp3_104 H21 C45 S41 O47 180.000 10.0 3 -BJV const_18 C39 C49 C50 C62 180.000 10.0 2 -BJV const_24 C62 C50 C51 CL6 0.000 10.0 2 -BJV other_tor_4 C64 C62 C50 C49 90.000 10.0 1 -BJV const_27 CL6 C51 C52 C53 180.000 10.0 2 -BJV const_29 C51 C52 C53 C39 0.000 10.0 2 -BJV sp3_sp3_28 N4 C5 C6 O1 60.000 10.0 3 -BJV sp3_sp3_25 C5 C6 O1 C2 -60.000 10.0 3 -BJV other_tor_3 C50 C62 C64 C66 180.000 10.0 1 -BJV other_tor_1 C62 C64 C66 C72 90.000 10.0 1 -BJV const_75 C64 C66 C68 C69 180.000 10.0 2 -BJV const_35 C64 C66 C72 C71 180.000 10.0 2 -BJV const_49 C66 C68 C69 C70 0.000 10.0 2 -BJV const_46 C68 C69 C70 O79 180.000 10.0 2 -BJV const_44 O79 C70 C71 C83 0.000 10.0 2 -BJV sp2_sp2_1 C71 C70 O79 C81 180.000 5.0 2 -BJV const_39 C83 C71 C72 C66 180.000 10.0 2 -BJV sp2_sp3_14 C70 C71 C83 N85 -90.000 10.0 6 -BJV sp3_sp3_83 H30 C81 O79 C70 -60.000 10.0 3 -BJV sp3_sp3_87 C71 C83 N85 C87 -60.000 10.0 3 -BJV sp3_sp3_38 C6 C5 N4 C13 60.000 10.0 3 -BJV sp2_sp3_26 C95 C89 C87 N85 -90.000 10.0 6 -BJV sp3_sp3_92 C89 C87 N85 C83 180.000 10.0 3 -BJV const_87 C87 C89 C91 C92 180.000 10.0 2 -BJV const_55 C87 C89 C95 C94 180.000 10.0 2 -BJV const_69 C89 C91 C92 C93 0.000 10.0 2 -BJV const_65 C91 C92 C93 C94 0.000 10.0 2 -BJV const_61 C92 C93 C94 C95 0.000 10.0 2 -BJV const_57 C93 C94 C95 C89 0.000 10.0 2 -BJV const_sp2_sp2_4 C17 N19 N21 C22 180.000 5.0 2 -BJV sp3_sp3_100 C31 N32 S41 C45 60.000 10.0 3 -BJV sp3_sp3_44 C2 C3 N4 C13 180.000 10.0 3 -BJV sp3_sp3_64 N4 C13 C15 C17 180.000 10.0 3 -BJV sp3_sp3_73 C13 C15 C17 N19 180.000 10.0 3 -BJV sp2_sp2_5 N21 C22 C39 C49 0.000 5.0 2 -BJV const_sp2_sp2_1 C23 C22 N21 N19 0.000 5.0 2 -BJV const_77 N21 C22 C23 C24 0.000 10.0 2 -BJV sp3_sp3_59 C15 C13 N4 C5 -60.000 10.0 3 -BJV sp2_sp3_8 N21 N19 C17 C15 -90.000 10.0 6 -BJV sp2_sp3_19 C24 C23 C33 N32 0.000 10.0 6 -BJV const_sp2_sp2_9 C22 C23 C24 N19 0.000 5.0 2 -BJV sp2_sp3_4 N19 C24 C30 C31 180.000 10.0 6 -BJV const_sp2_sp2_8 C30 C24 N19 C17 0.000 5.0 2 +BJV sp3_sp3_1 O1 C2 C3 N4 180.000 10.0 3 +BJV sp3_sp3_2 C3 C2 O1 C6 60.000 10.0 3 +BJV sp3_sp3_3 C24 C30 C31 N32 60.000 10.0 3 +BJV sp3_sp3_4 C30 C31 N32 S41 60.000 10.0 3 +BJV sp3_sp3_5 C23 C33 N32 S41 180.000 10.0 3 +BJV const_0 C22 C39 C49 C50 180.000 0.0 1 +BJV const_1 C22 C39 C53 C52 180.000 0.0 1 +BJV sp3_sp3_6 H21 C45 S41 O47 180.000 10.0 3 +BJV const_2 C39 C49 C50 C62 180.000 0.0 1 +BJV const_3 C62 C50 C51 CL6 0.000 0.0 1 +BJV const_4 CL6 C51 C52 C53 180.000 0.0 1 +BJV const_5 C51 C52 C53 C39 0.000 0.0 1 +BJV sp3_sp3_7 N4 C5 C6 O1 60.000 10.0 3 +BJV sp3_sp3_8 C5 C6 O1 C2 -60.000 10.0 3 +BJV const_6 C64 C66 C68 C69 180.000 0.0 1 +BJV const_7 C64 C66 C72 C71 180.000 0.0 1 +BJV const_8 C66 C68 C69 C70 0.000 0.0 1 +BJV const_9 C68 C69 C70 O79 180.000 0.0 1 +BJV const_10 O79 C70 C71 C83 0.000 0.0 1 +BJV sp2_sp2_1 C71 C70 O79 C81 180.000 5.0 2 +BJV const_11 C83 C71 C72 C66 180.000 0.0 1 +BJV sp2_sp3_1 C70 C71 C83 N85 -90.000 20.0 6 +BJV sp2_sp3_2 H30 C81 O79 C70 -60.000 20.0 3 +BJV sp3_sp3_9 C71 C83 N85 C87 -60.000 10.0 3 +BJV sp3_sp3_10 C6 C5 N4 C13 60.000 10.0 3 +BJV sp2_sp3_3 C95 C89 C87 N85 -90.000 20.0 6 +BJV sp3_sp3_11 C89 C87 N85 C83 180.000 10.0 3 +BJV const_12 C87 C89 C91 C92 180.000 0.0 1 +BJV const_13 C87 C89 C95 C94 180.000 0.0 1 +BJV const_14 C89 C91 C92 C93 0.000 0.0 1 +BJV const_15 C91 C92 C93 C94 0.000 0.0 1 +BJV const_16 C92 C93 C94 C95 0.000 0.0 1 +BJV const_17 C93 C94 C95 C89 0.000 0.0 1 +BJV const_18 C17 N19 N21 C22 180.000 0.0 1 +BJV sp3_sp3_12 C31 N32 S41 C45 60.000 10.0 3 +BJV sp3_sp3_13 C2 C3 N4 C13 180.000 10.0 3 +BJV sp3_sp3_14 N4 C13 C15 C17 180.000 10.0 3 +BJV sp3_sp3_15 C13 C15 C17 N19 180.000 10.0 3 +BJV sp2_sp2_2 N21 C22 C39 C49 0.000 5.0 2 +BJV const_19 C23 C22 N21 N19 0.000 0.0 1 +BJV const_20 N21 C22 C23 C24 0.000 0.0 1 +BJV sp3_sp3_16 C15 C13 N4 C5 -60.000 10.0 3 +BJV sp2_sp3_4 N21 N19 C17 C15 -90.000 20.0 6 +BJV sp2_sp3_5 C24 C23 C33 N32 0.000 20.0 6 +BJV const_21 C22 C23 C24 N19 0.000 0.0 1 +BJV sp2_sp3_6 N19 C24 C30 C31 180.000 20.0 6 +BJV const_22 C30 C24 N19 C17 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -461,79 +556,123 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -BJV chir_1 N32 S41 C33 C31 positive -BJV chir_2 N4 C5 C3 C13 both -BJV chir_3 S41 O47 O43 N32 both -BJV chir_4 N85 C83 C87 H43 both +BJV chir_1 N32 S41 C33 C31 both +BJV chir_2 N4 C5 C3 C13 both +BJV chir_3 S41 O47 O43 N32 both +BJV chir_4 N85 C83 C87 H43 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -BJV plan-1 C22 0.020 -BJV plan-1 C39 0.020 -BJV plan-1 C49 0.020 -BJV plan-1 C50 0.020 -BJV plan-1 C51 0.020 -BJV plan-1 C52 0.020 -BJV plan-1 C53 0.020 -BJV plan-1 C62 0.020 -BJV plan-1 CL6 0.020 -BJV plan-1 H24 0.020 -BJV plan-1 H25 0.020 -BJV plan-1 H26 0.020 -BJV plan-2 C64 0.020 -BJV plan-2 C66 0.020 -BJV plan-2 C68 0.020 -BJV plan-2 C69 0.020 -BJV plan-2 C70 0.020 -BJV plan-2 C71 0.020 -BJV plan-2 C72 0.020 -BJV plan-2 C83 0.020 -BJV plan-2 H27 0.020 -BJV plan-2 H28 0.020 -BJV plan-2 H29 0.020 -BJV plan-2 O79 0.020 -BJV plan-3 C87 0.020 -BJV plan-3 C89 0.020 -BJV plan-3 C91 0.020 -BJV plan-3 C92 0.020 -BJV plan-3 C93 0.020 -BJV plan-3 C94 0.020 -BJV plan-3 C95 0.020 -BJV plan-3 H37 0.020 -BJV plan-3 H38 0.020 -BJV plan-3 H39 0.020 -BJV plan-3 H40 0.020 -BJV plan-3 H41 0.020 -BJV plan-4 C17 0.020 -BJV plan-4 C22 0.020 -BJV plan-4 C23 0.020 -BJV plan-4 C24 0.020 -BJV plan-4 C30 0.020 -BJV plan-4 C33 0.020 -BJV plan-4 C39 0.020 -BJV plan-4 N19 0.020 -BJV plan-4 N21 0.020 +BJV plan-1 C22 0.020 +BJV plan-1 C39 0.020 +BJV plan-1 C49 0.020 +BJV plan-1 C50 0.020 +BJV plan-1 C51 0.020 +BJV plan-1 C52 0.020 +BJV plan-1 C53 0.020 +BJV plan-1 C62 0.020 +BJV plan-1 CL6 0.020 +BJV plan-1 H24 0.020 +BJV plan-1 H25 0.020 +BJV plan-1 H26 0.020 +BJV plan-2 C64 0.020 +BJV plan-2 C66 0.020 +BJV plan-2 C68 0.020 +BJV plan-2 C69 0.020 +BJV plan-2 C70 0.020 +BJV plan-2 C71 0.020 +BJV plan-2 C72 0.020 +BJV plan-2 C83 0.020 +BJV plan-2 H27 0.020 +BJV plan-2 H28 0.020 +BJV plan-2 H29 0.020 +BJV plan-2 O79 0.020 +BJV plan-3 C87 0.020 +BJV plan-3 C89 0.020 +BJV plan-3 C91 0.020 +BJV plan-3 C92 0.020 +BJV plan-3 C93 0.020 +BJV plan-3 C94 0.020 +BJV plan-3 C95 0.020 +BJV plan-3 H37 0.020 +BJV plan-3 H38 0.020 +BJV plan-3 H39 0.020 +BJV plan-3 H40 0.020 +BJV plan-3 H41 0.020 +BJV plan-4 C17 0.020 +BJV plan-4 C22 0.020 +BJV plan-4 C23 0.020 +BJV plan-4 C24 0.020 +BJV plan-4 C30 0.020 +BJV plan-4 C33 0.020 +BJV plan-4 C39 0.020 +BJV plan-4 N19 0.020 +BJV plan-4 N21 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +BJV ring-1 C2 NO +BJV ring-1 C6 NO +BJV ring-1 C5 NO +BJV ring-1 C3 NO +BJV ring-1 N4 NO +BJV ring-1 O1 NO +BJV ring-2 C23 NO +BJV ring-2 C24 NO +BJV ring-2 C30 NO +BJV ring-2 C31 NO +BJV ring-2 C33 NO +BJV ring-2 N32 NO +BJV ring-3 C39 YES +BJV ring-3 C49 YES +BJV ring-3 C50 YES +BJV ring-3 C51 YES +BJV ring-3 C52 YES +BJV ring-3 C53 YES +BJV ring-4 C66 YES +BJV ring-4 C68 YES +BJV ring-4 C69 YES +BJV ring-4 C70 YES +BJV ring-4 C71 YES +BJV ring-4 C72 YES +BJV ring-5 C89 YES +BJV ring-5 C91 YES +BJV ring-5 C92 YES +BJV ring-5 C93 YES +BJV ring-5 C94 YES +BJV ring-5 C95 YES +BJV ring-6 C22 YES +BJV ring-6 C23 YES +BJV ring-6 C24 YES +BJV ring-6 N19 YES +BJV ring-6 N21 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -BJV SMILES ACDLabs 12.01 C1CN(CCO1)CCCn5c6c(c(c2ccc(c(c2)C#Cc3ccc(c(c3)CNCc4ccccc4)OC)Cl)n5)CN(CC6)S(C)(=O)=O -BJV InChI InChI 1.03 InChI=1S/C37H42ClN5O4S/c1-46-36-14-10-28(23-32(36)26-39-25-29-7-4-3-5-8-29)9-11-30-24-31(12-13-34(30)38)37-33-27-42(48(2,44)45)18-15-35(33)43(40-37)17-6-16-41-19-21-47-22-20-41/h3-5,7-8,10,12-14,23-24,39H,6,15-22,25-27H2,1-2H3 -BJV InChIKey InChI 1.03 XDJYRFZPTINNSF-UHFFFAOYSA-N -BJV SMILES_CANONICAL CACTVS 3.385 COc1ccc(cc1CNCc2ccccc2)C#Cc3cc(ccc3Cl)c4nn(CCCN5CCOCC5)c6CCN(Cc46)[S](C)(=O)=O -BJV SMILES CACTVS 3.385 COc1ccc(cc1CNCc2ccccc2)C#Cc3cc(ccc3Cl)c4nn(CCCN5CCOCC5)c6CCN(Cc46)[S](C)(=O)=O -BJV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 COc1ccc(cc1CNCc2ccccc2)C#Cc3cc(ccc3Cl)c4c5c(n(n4)CCCN6CCOCC6)CCN(C5)S(=O)(=O)C -BJV SMILES "OpenEye OEToolkits" 2.0.6 COc1ccc(cc1CNCc2ccccc2)C#Cc3cc(ccc3Cl)c4c5c(n(n4)CCCN6CCOCC6)CCN(C5)S(=O)(=O)C +BJV SMILES ACDLabs 12.01 "C1CN(CCO1)CCCn5c6c(c(c2ccc(c(c2)C#Cc3ccc(c(c3)CNCc4ccccc4)OC)Cl)n5)CN(CC6)S(C)(=O)=O" +BJV InChI InChI 1.03 "InChI=1S/C37H42ClN5O4S/c1-46-36-14-10-28(23-32(36)26-39-25-29-7-4-3-5-8-29)9-11-30-24-31(12-13-34(30)38)37-33-27-42(48(2,44)45)18-15-35(33)43(40-37)17-6-16-41-19-21-47-22-20-41/h3-5,7-8,10,12-14,23-24,39H,6,15-22,25-27H2,1-2H3" +BJV InChIKey InChI 1.03 XDJYRFZPTINNSF-UHFFFAOYSA-N +BJV SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1CNCc2ccccc2)C#Cc3cc(ccc3Cl)c4nn(CCCN5CCOCC5)c6CCN(Cc46)[S](C)(=O)=O" +BJV SMILES CACTVS 3.385 "COc1ccc(cc1CNCc2ccccc2)C#Cc3cc(ccc3Cl)c4nn(CCCN5CCOCC5)c6CCN(Cc46)[S](C)(=O)=O" +BJV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1CNCc2ccccc2)C#Cc3cc(ccc3Cl)c4c5c(n(n4)CCCN6CCOCC6)CCN(C5)S(=O)(=O)C" +BJV SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1CNCc2ccccc2)C#Cc3cc(ccc3Cl)c4c5c(n(n4)CCCN6CCOCC6)CCN(C5)S(=O)(=O)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -BJV acedrg 243 "dictionary generator" -BJV acedrg_database 11 "data source" -BJV rdkit 2017.03.2 "Chemoinformatics tool" -BJV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BJV acedrg 326 "dictionary generator" +BJV acedrg_database 12 "data source" +BJV rdkit 2023.03.3 "Chemoinformatics tool" +BJV servalcat 0.4.120 'optimization tool' diff --git a/b/BJZ.cif b/b/BJZ.cif index 3cac6b4c9..a2042c07f 100644 --- a/b/BJZ.cif +++ b/b/BJZ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,143 +7,205 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BJZ BJZ "6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non-7-yl]pyridine-3-carboxylic acid" NON-POLYMER 55 37 . -# +BJZ BJZ "6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non-7-yl]pyridine-3-carboxylic acid" NON-POLYMER 55 37 . + data_comp_BJZ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BJZ C1 C CR6 0 -5.884 -0.062 28.399 -BJZ C2 C CR16 0 -7.174 0.361 28.108 -BJZ C4 C CR6 0 -7.789 1.258 28.963 -BJZ C5 C CR16 0 -7.143 1.731 30.090 -BJZ C7 C CR6 0 -5.853 1.289 30.356 -BJZ C8 C CR16 0 -5.205 0.392 29.521 -BJZ CL10 CL CL 0 -5.036 1.879 31.769 -BJZ N11 N NR5 0 -9.126 1.705 28.675 -BJZ C12 C CR5 0 -10.254 1.533 29.510 -BJZ N13 N NR5 0 -11.356 1.934 28.803 -BJZ C14 C CT 0 -11.018 2.378 27.452 -BJZ C15 C CR5 0 -9.490 2.363 27.502 -BJZ O16 O O 0 -8.727 2.830 26.692 -BJZ C17 C CH2 0 -11.553 3.777 27.069 -BJZ N20 N NR5 0 -11.709 3.706 25.613 -BJZ C21 C CH2 0 -11.488 2.361 25.076 -BJZ C24 C CH1 0 -11.628 1.490 26.329 -BJZ C26 C CR6 0 -11.129 0.061 26.245 -BJZ C27 C CR16 0 -11.859 -0.967 26.839 -BJZ C29 C CR16 0 -11.435 -2.280 26.783 -BJZ C31 C CR6 0 -10.254 -2.593 26.123 -BJZ C32 C CR16 0 -9.507 -1.587 25.524 -BJZ C34 C CR16 0 -9.947 -0.280 25.587 -BJZ C36 C CSP 0 -9.803 -3.960 26.060 -BJZ N37 N NSP 0 -9.403 -5.032 25.922 -BJZ C38 C CR6 0 -12.025 4.777 24.840 -BJZ N39 N NRD6 0 -13.083 5.529 25.247 -BJZ C40 C CR16 0 -13.413 6.592 24.499 -BJZ C42 C CR6 0 -12.727 6.950 23.339 -BJZ C43 C CR16 0 -11.652 6.163 22.947 -BJZ C45 C CR16 0 -11.278 5.056 23.694 -BJZ C47 C C 0 -13.147 8.150 22.546 -BJZ O48 O O 0 -14.023 7.991 21.677 -BJZ O49 O OC -1 -12.596 9.235 22.805 -BJZ C51 C CH3 0 -12.701 1.903 29.349 -BJZ O55 O O 0 -10.237 1.109 30.643 -BJZ CL56 CL CL 0 -5.105 -1.186 27.330 -BJZ H2 H H 0 -7.619 0.046 27.346 -BJZ H5 H H 0 -7.567 2.337 30.665 -BJZ H8 H H 0 -4.330 0.098 29.709 -BJZ H17 H H 0 -12.418 3.962 27.503 -BJZ H17A H H 0 -10.913 4.485 27.319 -BJZ H21 H H 0 -10.599 2.287 24.680 -BJZ H21A H H 0 -12.164 2.132 24.407 -BJZ H24 H H 0 -12.595 1.439 26.511 -BJZ H27 H H 0 -12.662 -0.762 27.289 -BJZ H29 H H 0 -11.947 -2.955 27.191 -BJZ H32 H H 0 -8.706 -1.790 25.075 -BJZ H34 H H 0 -9.431 0.396 25.182 -BJZ H40 H H 0 -14.138 7.115 24.771 -BJZ H43 H H 0 -11.170 6.381 22.168 -BJZ H45 H H 0 -10.549 4.524 23.427 -BJZ H51 H H 0 -13.349 2.086 28.648 -BJZ H51A H H 0 -12.782 2.577 30.045 -BJZ H51B H H 0 -12.876 1.026 29.729 +BJZ C1 C1 C CR6 0 -5.096 -1.806 2.380 +BJZ C2 C2 C CR16 0 -3.715 -1.704 2.383 +BJZ C4 C4 C CR6 0 -3.085 -1.014 1.355 +BJZ C5 C5 C CR16 0 -3.850 -0.352 0.403 +BJZ C7 C7 C CR6 0 -5.230 -0.472 0.444 +BJZ C8 C8 C CR16 0 -5.881 -1.192 1.425 +BJZ CL10 CL10 CL CL 0 -6.171 0.319 -0.782 +BJZ N11 N11 N NH0 0 -1.625 -0.865 1.352 +BJZ C12 C12 C CR5 0 -0.818 -0.646 2.511 +BJZ N13 N13 N NH0 0 0.485 -0.497 2.119 +BJZ C14 C14 C CT 0 0.610 -0.394 0.651 +BJZ C15 C15 C CR5 0 -0.809 -0.808 0.227 +BJZ O16 O16 O O 0 -1.154 -1.015 -0.903 +BJZ C17 C17 C CH2 0 1.652 -1.306 -0.051 +BJZ N20 N20 N NH0 0 2.188 -0.526 -1.192 +BJZ C21 C21 C CH2 0 1.665 0.861 -1.180 +BJZ C24 C24 C CH1 0 0.923 1.062 0.149 +BJZ C26 C26 C CR6 0 -0.215 2.077 0.232 +BJZ C27 C27 C CR16 0 -0.411 2.718 1.454 +BJZ C29 C29 C CR16 0 -1.412 3.649 1.633 +BJZ C31 C31 C CR6 0 -2.257 3.963 0.583 +BJZ C32 C32 C CR16 0 -2.091 3.340 -0.641 +BJZ C34 C34 C CR16 0 -1.086 2.412 -0.808 +BJZ C36 C36 C CSP 0 -3.306 4.933 0.764 +BJZ N37 N37 N NSP 0 -4.138 5.703 0.907 +BJZ C38 C38 C CR6 0 3.053 -1.051 -2.121 +BJZ N39 N39 N N20 0 3.430 -2.323 -1.899 +BJZ C40 C40 C CR16 0 4.270 -2.897 -2.764 +BJZ C42 C42 C CR6 0 4.782 -2.250 -3.881 +BJZ C43 C43 C CR16 0 4.382 -0.935 -4.089 +BJZ C45 C45 C CR16 0 3.515 -0.313 -3.218 +BJZ C47 C47 C C 0 5.734 -2.952 -4.826 +BJZ O48 O48 O O 0 6.065 -4.144 -4.592 +BJZ O49 O49 O OC -1 6.172 -2.323 -5.825 +BJZ C51 C51 C CH3 0 1.563 -0.389 3.112 +BJZ O55 O55 O O 0 -1.227 -0.588 3.661 +BJZ CL56 CL56 CL CL 0 -5.867 -2.724 3.636 +BJZ H2 H2 H H 0 -3.210 -2.153 3.042 +BJZ H5 H5 H H 0 -3.440 0.146 -0.285 +BJZ H8 H8 H H 0 -6.820 -1.262 1.441 +BJZ H17 H17 H H 0 1.225 -2.141 -0.371 +BJZ H17A H17A H H 0 2.384 -1.553 0.568 +BJZ H21 H21 H H 0 1.059 0.999 -1.954 +BJZ H21A H21A H H 0 2.415 1.515 -1.253 +BJZ H24 H24 H H 0 1.612 1.409 0.767 +BJZ H27 H27 H H 0 0.159 2.513 2.178 +BJZ H29 H29 H H 0 -1.517 4.068 2.471 +BJZ H32 H32 H H 0 -2.662 3.546 -1.363 +BJZ H34 H34 H H 0 -0.990 1.995 -1.648 +BJZ H40 H40 H H 0 4.525 -3.781 -2.602 +BJZ H43 H43 H H 0 4.702 -0.456 -4.834 +BJZ H45 H45 H H 0 3.256 0.574 -3.376 +BJZ H51 H51 H H 0 2.431 -0.520 2.692 +BJZ H51A H51A H H 0 1.434 -1.066 3.801 +BJZ H51B H51B H H 0 1.533 0.495 3.520 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BJZ C1 C[6a](C[6a]C[6a]H)2(Cl){1|Cl<1>,1|C<3>,1|N<3>} +BJZ C2 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]Cl)(H){2|H<1>,3|C<3>} +BJZ C4 C[6a](C[6a]C[6a]H)2(N[5]C[5]2){2|Cl<1>,1|C<3>,1|C<4>,1|N<3>,2|O<1>} +BJZ C5 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]Cl)(H){2|H<1>,3|C<3>} +BJZ C7 C[6a](C[6a]C[6a]H)2(Cl){1|Cl<1>,1|C<3>,1|N<3>} +BJZ C8 C[6a](C[6a]C[6a]Cl)2(H){1|C<3>,2|H<1>} +BJZ CL10 Cl(C[6a]C[6a]2) +BJZ N11 N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]N[5]O){2|C<3>,2|H<1>,3|C<4>} +BJZ C12 C[5](N[5]C[6a]C[5])(N[5]C[5,5]C)(O){1|O<1>,2|C<3>,2|C<4>} +BJZ N13 N[5](C[5,5]C[5]3)(C[5]N[5]O)(CH3){1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>} +BJZ C14 C[5,5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(C[5]N[5]O)(N[5]C[5]C){1|O<1>,2|H<1>,4|C<3>} +BJZ C15 C[5](C[5,5]C[5]2N[5])(N[5]C[6a]C[5])(O){1|N<3>,1|O<1>,2|C<4>,3|C<3>,3|H<1>} +BJZ O16 O(C[5]C[5,5]N[5]) +BJZ C17 C[5](C[5,5]C[5]2N[5])(N[5]C[6a]C[5])(H)2{1|C<4>,1|N<2>,1|N<3>,1|O<1>,3|C<3>,3|H<1>} +BJZ N20 N[5](C[6a]C[6a]N[6a])(C[5]C[5,5]HH)(C[5]C[5]HH){1|N<3>,2|H<1>,4|C<3>} +BJZ C21 C[5](C[5]C[5,5]C[6a]H)(N[5]C[6a]C[5])(H)2{1|N<2>,1|N<3>,2|H<1>,4|C<3>} +BJZ C24 C[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(C[5]N[5]HH)(H){1|C<4>,1|N<3>,1|O<1>,4|C<3>,4|H<1>} +BJZ C26 C[6a](C[5]C[5,5]C[5]H)(C[6a]C[6a]H)2{1|C<4>,2|C<3>,2|N<3>,4|H<1>} +BJZ C27 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,2|C<4>,2|H<1>} +BJZ C29 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +BJZ C31 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +BJZ C32 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +BJZ C34 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,2|C<4>,2|H<1>} +BJZ C36 C(C[6a]C[6a]2)(N) +BJZ N37 N(CC[6a]) +BJZ C38 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(N[5]C[5]2){1|C<3>,2|C<4>,6|H<1>} +BJZ N39 N[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H){1|H<1>,2|C<3>,2|C<4>} +BJZ C40 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +BJZ C42 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO){1|C<3>,1|H<1>} +BJZ C43 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>} +BJZ C45 C[6a](C[6a]N[6a]N[5])(C[6a]C[6a]H)(H){2|C<3>,2|C<4>} +BJZ C47 C(C[6a]C[6a]2)(O)2 +BJZ O48 O(CC[6a]O) +BJZ O49 O(CC[6a]O) +BJZ C51 C(N[5]C[5,5]C[5])(H)3 +BJZ O55 O(C[5]N[5]2) +BJZ CL56 Cl(C[6a]C[6a]2) +BJZ H2 H(C[6a]C[6a]2) +BJZ H5 H(C[6a]C[6a]2) +BJZ H8 H(C[6a]C[6a]2) +BJZ H17 H(C[5]C[5,5]N[5]H) +BJZ H17A H(C[5]C[5,5]N[5]H) +BJZ H21 H(C[5]C[5]N[5]H) +BJZ H21A H(C[5]C[5]N[5]H) +BJZ H24 H(C[5]C[5,5]C[6a]C[5]) +BJZ H27 H(C[6a]C[6a]2) +BJZ H29 H(C[6a]C[6a]2) +BJZ H32 H(C[6a]C[6a]2) +BJZ H34 H(C[6a]C[6a]2) +BJZ H40 H(C[6a]C[6a]N[6a]) +BJZ H43 H(C[6a]C[6a]2) +BJZ H45 H(C[6a]C[6a]2) +BJZ H51 H(CN[5]HH) +BJZ H51A H(CN[5]HH) +BJZ H51B H(CN[5]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BJZ C1 CL56 SINGLE n 1.736 0.0100 1.736 0.0100 -BJZ C1 C2 DOUBLE y 1.385 0.0100 1.385 0.0100 -BJZ C1 C8 SINGLE y 1.383 0.0100 1.383 0.0100 -BJZ C2 C4 SINGLE y 1.379 0.0104 1.379 0.0104 -BJZ C4 N11 SINGLE n 1.438 0.0100 1.438 0.0100 -BJZ C4 C5 DOUBLE y 1.379 0.0104 1.379 0.0104 -BJZ C5 C7 SINGLE y 1.385 0.0100 1.385 0.0100 -BJZ C7 C8 DOUBLE y 1.383 0.0100 1.383 0.0100 -BJZ C7 CL10 SINGLE n 1.736 0.0100 1.736 0.0100 -BJZ N11 C15 SINGLE n 1.394 0.0100 1.394 0.0100 -BJZ N11 C12 SINGLE n 1.415 0.0100 1.415 0.0100 -BJZ C12 N13 SINGLE n 1.361 0.0200 1.361 0.0200 -BJZ C12 O55 DOUBLE n 1.209 0.0100 1.209 0.0100 -BJZ N13 C14 SINGLE n 1.456 0.0102 1.456 0.0102 -BJZ N13 C51 SINGLE n 1.450 0.0100 1.450 0.0100 -BJZ C14 C24 SINGLE n 1.553 0.0144 1.553 0.0144 -BJZ C14 C17 SINGLE n 1.544 0.0100 1.544 0.0100 -BJZ C14 C15 SINGLE n 1.527 0.0139 1.527 0.0139 -BJZ C15 O16 DOUBLE n 1.206 0.0100 1.206 0.0100 -BJZ C17 N20 SINGLE n 1.464 0.0100 1.464 0.0100 -BJZ N20 C38 SINGLE n 1.356 0.0100 1.356 0.0100 -BJZ N20 C21 SINGLE n 1.464 0.0100 1.464 0.0100 -BJZ C21 C24 SINGLE n 1.531 0.0100 1.531 0.0100 -BJZ C24 C26 SINGLE n 1.510 0.0100 1.510 0.0100 -BJZ C26 C34 SINGLE y 1.389 0.0100 1.389 0.0100 -BJZ C26 C27 DOUBLE y 1.389 0.0100 1.389 0.0100 -BJZ C27 C29 SINGLE y 1.377 0.0100 1.377 0.0100 -BJZ C29 C31 DOUBLE y 1.386 0.0100 1.386 0.0100 -BJZ C31 C32 SINGLE y 1.386 0.0100 1.386 0.0100 -BJZ C31 C36 SINGLE n 1.441 0.0112 1.441 0.0112 -BJZ C32 C34 DOUBLE y 1.377 0.0100 1.377 0.0100 -BJZ C36 N37 TRIPLE n 1.149 0.0200 1.149 0.0200 -BJZ C38 C45 SINGLE y 1.393 0.0127 1.393 0.0127 -BJZ C38 N39 DOUBLE y 1.351 0.0159 1.351 0.0159 -BJZ N39 C40 SINGLE y 1.336 0.0100 1.336 0.0100 -BJZ C40 C42 DOUBLE y 1.386 0.0137 1.386 0.0137 -BJZ C42 C47 SINGLE n 1.498 0.0200 1.498 0.0200 -BJZ C42 C43 SINGLE y 1.382 0.0128 1.382 0.0128 -BJZ C43 C45 DOUBLE y 1.384 0.0100 1.384 0.0100 -BJZ C47 O48 DOUBLE n 1.244 0.0200 1.244 0.0200 -BJZ C47 O49 SINGLE n 1.244 0.0200 1.244 0.0200 -BJZ C2 H2 SINGLE n 1.082 0.0130 0.937 0.0100 -BJZ C5 H5 SINGLE n 1.082 0.0130 0.937 0.0100 -BJZ C8 H8 SINGLE n 1.082 0.0130 0.942 0.0170 -BJZ C17 H17 SINGLE n 1.089 0.0100 0.986 0.0100 -BJZ C17 H17A SINGLE n 1.089 0.0100 0.986 0.0100 -BJZ C21 H21 SINGLE n 1.089 0.0100 0.979 0.0200 -BJZ C21 H21A SINGLE n 1.089 0.0100 0.979 0.0200 -BJZ C24 H24 SINGLE n 1.089 0.0100 0.986 0.0100 -BJZ C27 H27 SINGLE n 1.082 0.0130 0.943 0.0164 -BJZ C29 H29 SINGLE n 1.082 0.0130 0.941 0.0168 -BJZ C32 H32 SINGLE n 1.082 0.0130 0.941 0.0168 -BJZ C34 H34 SINGLE n 1.082 0.0130 0.943 0.0164 -BJZ C40 H40 SINGLE n 1.082 0.0130 0.935 0.0100 -BJZ C43 H43 SINGLE n 1.082 0.0130 0.941 0.0168 -BJZ C45 H45 SINGLE n 1.082 0.0130 0.941 0.0127 -BJZ C51 H51 SINGLE n 1.089 0.0100 0.972 0.0143 -BJZ C51 H51A SINGLE n 1.089 0.0100 0.972 0.0143 -BJZ C51 H51B SINGLE n 1.089 0.0100 0.972 0.0143 +BJZ C1 CL56 SINGLE n 1.736 0.0100 1.736 0.0100 +BJZ C1 C2 DOUBLE y 1.385 0.0100 1.385 0.0100 +BJZ C1 C8 SINGLE y 1.383 0.0111 1.383 0.0111 +BJZ C2 C4 SINGLE y 1.383 0.0116 1.383 0.0116 +BJZ C4 N11 SINGLE n 1.420 0.0200 1.420 0.0200 +BJZ C4 C5 DOUBLE y 1.383 0.0116 1.383 0.0116 +BJZ C5 C7 SINGLE y 1.385 0.0100 1.385 0.0100 +BJZ C7 C8 DOUBLE y 1.383 0.0111 1.383 0.0111 +BJZ C7 CL10 SINGLE n 1.736 0.0100 1.736 0.0100 +BJZ N11 C15 SINGLE n 1.368 0.0200 1.368 0.0200 +BJZ N11 C12 SINGLE n 1.412 0.0200 1.412 0.0200 +BJZ C12 N13 SINGLE n 1.359 0.0200 1.359 0.0200 +BJZ C12 O55 DOUBLE n 1.213 0.0200 1.213 0.0200 +BJZ N13 C14 SINGLE n 1.460 0.0126 1.460 0.0126 +BJZ N13 C51 SINGLE n 1.450 0.0147 1.450 0.0147 +BJZ C14 C24 SINGLE n 1.561 0.0103 1.561 0.0103 +BJZ C14 C17 SINGLE n 1.545 0.0100 1.545 0.0100 +BJZ C14 C15 SINGLE n 1.528 0.0117 1.528 0.0117 +BJZ C15 O16 DOUBLE n 1.195 0.0129 1.195 0.0129 +BJZ C17 N20 SINGLE n 1.474 0.0150 1.474 0.0150 +BJZ N20 C38 SINGLE n 1.359 0.0100 1.359 0.0100 +BJZ N20 C21 SINGLE n 1.474 0.0150 1.474 0.0150 +BJZ C21 C24 SINGLE n 1.530 0.0100 1.530 0.0100 +BJZ C24 C26 SINGLE n 1.509 0.0118 1.509 0.0118 +BJZ C26 C34 SINGLE y 1.390 0.0100 1.390 0.0100 +BJZ C26 C27 DOUBLE y 1.390 0.0100 1.390 0.0100 +BJZ C27 C29 SINGLE y 1.379 0.0100 1.379 0.0100 +BJZ C29 C31 DOUBLE y 1.386 0.0113 1.386 0.0113 +BJZ C31 C32 SINGLE y 1.386 0.0113 1.386 0.0113 +BJZ C31 C36 SINGLE n 1.440 0.0107 1.440 0.0107 +BJZ C32 C34 DOUBLE y 1.379 0.0100 1.379 0.0100 +BJZ C36 N37 TRIPLE n 1.143 0.0104 1.143 0.0104 +BJZ C38 C45 SINGLE y 1.390 0.0140 1.390 0.0140 +BJZ C38 N39 DOUBLE y 1.341 0.0127 1.341 0.0127 +BJZ N39 C40 SINGLE y 1.334 0.0100 1.334 0.0100 +BJZ C40 C42 DOUBLE y 1.385 0.0100 1.385 0.0100 +BJZ C42 C47 SINGLE n 1.506 0.0100 1.506 0.0100 +BJZ C42 C43 SINGLE y 1.387 0.0131 1.387 0.0131 +BJZ C43 C45 DOUBLE y 1.380 0.0139 1.380 0.0139 +BJZ C47 O48 DOUBLE n 1.255 0.0175 1.255 0.0175 +BJZ C47 O49 SINGLE n 1.255 0.0175 1.255 0.0175 +BJZ C2 H2 SINGLE n 1.085 0.0150 0.944 0.0182 +BJZ C5 H5 SINGLE n 1.085 0.0150 0.944 0.0182 +BJZ C8 H8 SINGLE n 1.085 0.0150 0.942 0.0179 +BJZ C17 H17 SINGLE n 1.092 0.0100 0.990 0.0100 +BJZ C17 H17A SINGLE n 1.092 0.0100 0.990 0.0100 +BJZ C21 H21 SINGLE n 1.092 0.0100 0.997 0.0200 +BJZ C21 H21A SINGLE n 1.092 0.0100 0.997 0.0200 +BJZ C24 H24 SINGLE n 1.092 0.0100 0.988 0.0105 +BJZ C27 H27 SINGLE n 1.085 0.0150 0.944 0.0100 +BJZ C29 H29 SINGLE n 1.085 0.0150 0.943 0.0163 +BJZ C32 H32 SINGLE n 1.085 0.0150 0.943 0.0163 +BJZ C34 H34 SINGLE n 1.085 0.0150 0.944 0.0100 +BJZ C40 H40 SINGLE n 1.085 0.0150 0.935 0.0108 +BJZ C43 H43 SINGLE n 1.085 0.0150 0.942 0.0169 +BJZ C45 H45 SINGLE n 1.085 0.0150 0.937 0.0110 +BJZ C51 H51 SINGLE n 1.092 0.0100 0.974 0.0103 +BJZ C51 H51A SINGLE n 1.092 0.0100 0.974 0.0103 +BJZ C51 H51B SINGLE n 1.092 0.0100 0.974 0.0103 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -152,107 +213,108 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BJZ CL56 C1 C2 118.981 1.50 -BJZ CL56 C1 C8 119.343 1.50 -BJZ C2 C1 C8 121.675 1.50 -BJZ C1 C2 C4 118.726 1.50 -BJZ C1 C2 H2 120.632 1.50 -BJZ C4 C2 H2 120.642 1.50 -BJZ C2 C4 N11 119.429 1.50 -BJZ C2 C4 C5 121.142 1.50 -BJZ N11 C4 C5 119.429 1.50 -BJZ C4 C5 C7 118.726 1.50 -BJZ C4 C5 H5 120.642 1.50 -BJZ C7 C5 H5 120.632 1.50 -BJZ C5 C7 C8 121.675 1.50 -BJZ C5 C7 CL10 118.981 1.50 -BJZ C8 C7 CL10 119.343 1.50 -BJZ C1 C8 C7 118.055 1.50 -BJZ C1 C8 H8 120.973 1.50 -BJZ C7 C8 H8 120.973 1.50 -BJZ C4 N11 C15 123.072 1.50 -BJZ C4 N11 C12 124.979 1.98 -BJZ C15 N11 C12 111.949 1.50 -BJZ N11 C12 N13 108.439 2.16 -BJZ N11 C12 O55 125.416 1.50 -BJZ N13 C12 O55 126.145 1.50 -BJZ C12 N13 C14 112.557 1.50 -BJZ C12 N13 C51 123.472 1.50 -BJZ C14 N13 C51 123.971 1.50 -BJZ N13 C14 C24 113.949 2.21 -BJZ N13 C14 C17 113.949 2.21 -BJZ N13 C14 C15 101.877 1.50 -BJZ C24 C14 C17 103.265 2.21 -BJZ C24 C14 C15 112.776 3.00 -BJZ C17 C14 C15 112.264 2.18 -BJZ N11 C15 C14 108.196 1.50 -BJZ N11 C15 O16 124.904 1.50 -BJZ C14 C15 O16 126.899 1.50 -BJZ C14 C17 N20 103.391 1.79 -BJZ C14 C17 H17 111.040 1.50 -BJZ C14 C17 H17A 111.040 1.50 -BJZ N20 C17 H17 110.877 1.50 -BJZ N20 C17 H17A 110.877 1.50 -BJZ H17 C17 H17A 108.987 1.50 -BJZ C17 N20 C38 123.449 2.19 -BJZ C17 N20 C21 113.102 1.50 -BJZ C38 N20 C21 123.449 2.19 -BJZ N20 C21 C24 102.354 1.84 -BJZ N20 C21 H21 110.877 1.50 -BJZ N20 C21 H21A 110.877 1.50 -BJZ C24 C21 H21 110.908 1.50 -BJZ C24 C21 H21A 110.908 1.50 -BJZ H21 C21 H21A 109.055 1.50 -BJZ C14 C24 C21 104.010 1.50 -BJZ C14 C24 C26 115.278 1.76 -BJZ C14 C24 H24 106.727 1.50 -BJZ C21 C24 C26 115.931 1.51 -BJZ C21 C24 H24 106.539 1.50 -BJZ C26 C24 H24 106.802 1.50 -BJZ C24 C26 C34 120.941 2.00 -BJZ C24 C26 C27 120.941 2.00 -BJZ C34 C26 C27 118.119 1.50 -BJZ C26 C27 C29 121.186 1.50 -BJZ C26 C27 H27 119.317 1.50 -BJZ C29 C27 H27 119.496 1.50 -BJZ C27 C29 C31 119.681 1.50 -BJZ C27 C29 H29 119.840 1.50 -BJZ C31 C29 H29 120.479 1.50 -BJZ C29 C31 C32 120.147 1.50 -BJZ C29 C31 C36 119.927 1.50 -BJZ C32 C31 C36 119.927 1.50 -BJZ C31 C32 C34 119.681 1.50 -BJZ C31 C32 H32 120.479 1.50 -BJZ C34 C32 H32 119.840 1.50 -BJZ C26 C34 C32 121.186 1.50 -BJZ C26 C34 H34 119.317 1.50 -BJZ C32 C34 H34 119.496 1.50 -BJZ C31 C36 N37 177.968 1.50 -BJZ N20 C38 C45 119.611 1.50 -BJZ N20 C38 N39 116.157 1.50 -BJZ C45 C38 N39 124.232 1.50 -BJZ C38 N39 C40 117.246 1.50 -BJZ N39 C40 C42 122.695 1.50 -BJZ N39 C40 H40 118.482 1.50 -BJZ C42 C40 H40 118.823 1.50 -BJZ C40 C42 C47 120.680 1.50 -BJZ C40 C42 C43 117.717 1.50 -BJZ C47 C42 C43 121.603 1.50 -BJZ C42 C43 C45 120.505 1.50 -BJZ C42 C43 H43 119.983 1.50 -BJZ C45 C43 H43 119.512 1.50 -BJZ C38 C45 C43 117.606 1.50 -BJZ C38 C45 H45 122.004 1.50 -BJZ C43 C45 H45 120.390 1.50 -BJZ C42 C47 O48 117.675 1.50 -BJZ C42 C47 O49 117.675 1.50 -BJZ O48 C47 O49 124.650 1.50 -BJZ N13 C51 H51 109.474 1.50 -BJZ N13 C51 H51A 109.474 1.50 -BJZ N13 C51 H51B 109.474 1.50 -BJZ H51 C51 H51A 109.446 1.50 -BJZ H51 C51 H51B 109.446 1.50 -BJZ H51A C51 H51B 109.446 1.50 +BJZ CL56 C1 C2 118.661 1.50 +BJZ CL56 C1 C8 118.911 1.50 +BJZ C2 C1 C8 122.427 1.50 +BJZ C1 C2 C4 118.393 1.50 +BJZ C1 C2 H2 120.771 1.50 +BJZ C4 C2 H2 120.836 1.50 +BJZ C2 C4 N11 119.622 1.50 +BJZ C2 C4 C5 120.755 1.79 +BJZ N11 C4 C5 119.622 1.50 +BJZ C4 C5 C7 118.393 1.50 +BJZ C4 C5 H5 120.836 1.50 +BJZ C7 C5 H5 120.771 1.50 +BJZ C5 C7 C8 122.427 1.50 +BJZ C5 C7 CL10 118.661 1.50 +BJZ C8 C7 CL10 118.911 1.50 +BJZ C1 C8 C7 117.604 1.50 +BJZ C1 C8 H8 121.198 1.50 +BJZ C7 C8 H8 121.198 1.50 +BJZ C4 N11 C15 124.822 2.97 +BJZ C4 N11 C12 124.013 3.00 +BJZ C15 N11 C12 111.165 2.14 +BJZ N11 C12 N13 108.235 3.00 +BJZ N11 C12 O55 125.585 1.50 +BJZ N13 C12 O55 126.180 1.50 +BJZ C12 N13 C14 113.104 1.50 +BJZ C12 N13 C51 122.837 1.50 +BJZ C14 N13 C51 124.059 2.56 +BJZ N13 C14 C24 114.000 3.00 +BJZ N13 C14 C17 114.000 3.00 +BJZ N13 C14 C15 101.466 2.92 +BJZ C24 C14 C17 103.248 3.00 +BJZ C24 C14 C15 109.271 3.00 +BJZ C17 C14 C15 111.516 3.00 +BJZ N11 C15 C14 107.475 2.84 +BJZ N11 C15 O16 126.510 1.50 +BJZ C14 C15 O16 126.015 1.86 +BJZ C14 C17 N20 103.432 2.68 +BJZ C14 C17 H17 110.863 1.50 +BJZ C14 C17 H17A 110.863 1.50 +BJZ N20 C17 H17 110.934 1.50 +BJZ N20 C17 H17A 110.934 1.50 +BJZ H17 C17 H17A 109.122 1.74 +BJZ C17 N20 C38 123.392 3.00 +BJZ C17 N20 C21 113.216 1.50 +BJZ C38 N20 C21 123.392 3.00 +BJZ N20 C21 C24 102.532 3.00 +BJZ N20 C21 H21 110.934 1.50 +BJZ N20 C21 H21A 110.934 1.50 +BJZ C24 C21 H21 111.019 1.50 +BJZ C24 C21 H21A 111.019 1.50 +BJZ H21 C21 H21A 109.026 1.64 +BJZ C14 C24 C21 103.594 1.50 +BJZ C14 C24 C26 115.965 2.86 +BJZ C14 C24 H24 107.141 2.08 +BJZ C21 C24 C26 115.802 2.86 +BJZ C21 C24 H24 106.774 1.50 +BJZ C26 C24 H24 108.468 3.00 +BJZ C24 C26 C34 120.950 3.00 +BJZ C24 C26 C27 120.950 3.00 +BJZ C34 C26 C27 118.100 1.50 +BJZ C26 C27 C29 121.116 1.50 +BJZ C26 C27 H27 119.372 1.50 +BJZ C29 C27 H27 119.512 1.50 +BJZ C27 C29 C31 119.792 1.50 +BJZ C27 C29 H29 119.777 1.50 +BJZ C31 C29 H29 120.431 1.50 +BJZ C29 C31 C32 120.084 1.50 +BJZ C29 C31 C36 119.958 1.50 +BJZ C32 C31 C36 119.958 1.50 +BJZ C31 C32 C34 119.792 1.50 +BJZ C31 C32 H32 120.431 1.50 +BJZ C34 C32 H32 119.777 1.50 +BJZ C26 C34 C32 121.116 1.50 +BJZ C26 C34 H34 119.372 1.50 +BJZ C32 C34 H34 119.512 1.50 +BJZ C31 C36 N37 180.000 3.00 +BJZ N20 C38 C45 120.497 1.50 +BJZ N20 C38 N39 114.977 1.50 +BJZ C45 C38 N39 124.526 1.50 +BJZ C38 N39 C40 117.080 1.50 +BJZ N39 C40 C42 122.692 1.50 +BJZ N39 C40 H40 118.509 1.50 +BJZ C42 C40 H40 118.800 1.82 +BJZ C40 C42 C47 120.743 1.50 +BJZ C40 C42 C43 117.639 1.50 +BJZ C47 C42 C43 121.618 1.50 +BJZ C42 C43 C45 120.511 1.50 +BJZ C42 C43 H43 120.020 1.50 +BJZ C45 C43 H43 119.469 1.50 +BJZ C38 C45 C43 117.552 1.52 +BJZ C38 C45 H45 122.050 1.50 +BJZ C43 C45 H45 120.398 1.50 +BJZ C42 C47 O48 117.689 1.93 +BJZ C42 C47 O49 117.689 1.93 +BJZ O48 C47 O49 124.622 2.43 +BJZ N13 C51 H51 109.337 2.14 +BJZ N13 C51 H51A 109.337 2.14 +BJZ N13 C51 H51B 109.337 2.14 +BJZ H51 C51 H51A 109.459 1.50 +BJZ H51 C51 H51B 109.459 1.50 +BJZ H51A C51 H51B 109.459 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -263,40 +325,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BJZ const_sp2_sp2_3 CL56 C1 C2 C4 180.000 5.0 2 -BJZ const_61 CL56 C1 C8 C7 180.000 10.0 2 -BJZ sp2_sp3_4 O16 C15 C14 N13 180.000 10.0 6 -BJZ sp3_sp3_22 N13 C14 C17 N20 60.000 10.0 3 -BJZ sp3_sp3_4 N13 C14 C24 C21 -60.000 10.0 3 -BJZ sp2_sp3_22 C38 N20 C17 C14 180.000 10.0 6 -BJZ sp2_sp3_13 C17 N20 C21 C24 0.000 10.0 6 -BJZ sp2_sp2_17 C45 C38 N20 C17 180.000 5.0 2 -BJZ sp3_sp3_10 N20 C21 C24 C14 -60.000 10.0 3 -BJZ sp2_sp3_31 C34 C26 C24 C14 150.000 10.0 6 -BJZ const_65 C24 C26 C27 C29 180.000 10.0 2 -BJZ const_23 C24 C26 C34 C32 180.000 10.0 2 -BJZ const_37 C26 C27 C29 C31 0.000 10.0 2 -BJZ const_34 C27 C29 C31 C36 180.000 10.0 2 -BJZ const_sp2_sp2_6 C1 C2 C4 N11 180.000 5.0 2 -BJZ const_31 C36 C31 C32 C34 180.000 10.0 2 -BJZ other_tor_1 N37 C36 C31 C29 90.000 10.0 1 -BJZ const_25 C31 C32 C34 C26 0.000 10.0 2 -BJZ const_68 N20 C38 N39 C40 180.000 10.0 2 -BJZ const_43 N20 C38 C45 C43 180.000 10.0 2 -BJZ const_57 C42 C40 N39 C38 0.000 10.0 2 -BJZ const_54 N39 C40 C42 C47 180.000 10.0 2 -BJZ const_51 C47 C42 C43 C45 180.000 10.0 2 -BJZ sp2_sp2_21 C40 C42 C47 O48 180.000 5.0 2 -BJZ const_45 C42 C43 C45 C38 0.000 10.0 2 -BJZ const_sp2_sp2_9 C2 C4 C5 C7 0.000 5.0 2 -BJZ sp2_sp2_9 C2 C4 N11 C15 180.000 5.0 2 -BJZ const_14 C4 C5 C7 CL10 180.000 10.0 2 -BJZ const_19 CL10 C7 C8 C1 180.000 10.0 2 -BJZ sp2_sp2_4 O16 C15 N11 C4 0.000 5.0 2 -BJZ sp2_sp2_16 O55 C12 N11 C4 0.000 5.0 2 -BJZ sp2_sp2_8 O55 C12 N13 C51 0.000 5.0 2 -BJZ sp2_sp3_11 C51 N13 C14 C24 -60.000 10.0 6 -BJZ sp2_sp3_25 C12 N13 C51 H51 150.000 10.0 6 +BJZ const_0 CL56 C1 C2 C4 180.000 0.0 1 +BJZ const_1 CL56 C1 C8 C7 180.000 0.0 1 +BJZ sp2_sp3_1 O16 C15 C14 N13 180.000 20.0 6 +BJZ sp3_sp3_1 N13 C14 C17 N20 60.000 10.0 3 +BJZ sp3_sp3_2 N13 C14 C24 C21 -60.000 10.0 3 +BJZ sp2_sp3_2 C38 N20 C17 C14 180.000 20.0 6 +BJZ sp2_sp3_3 C17 N20 C21 C24 0.000 20.0 6 +BJZ sp2_sp2_1 C45 C38 N20 C17 180.000 5.0 2 +BJZ sp3_sp3_3 N20 C21 C24 C14 -60.000 10.0 3 +BJZ sp2_sp3_4 C34 C26 C24 C14 150.000 20.0 6 +BJZ const_2 C24 C26 C27 C29 180.000 0.0 1 +BJZ const_3 C24 C26 C34 C32 180.000 0.0 1 +BJZ const_4 C26 C27 C29 C31 0.000 0.0 1 +BJZ const_5 C27 C29 C31 C36 180.000 0.0 1 +BJZ const_6 C1 C2 C4 N11 180.000 0.0 1 +BJZ const_7 C36 C31 C32 C34 180.000 0.0 1 +BJZ const_8 C31 C32 C34 C26 0.000 0.0 1 +BJZ const_9 N20 C38 N39 C40 180.000 0.0 1 +BJZ const_10 N20 C38 C45 C43 180.000 0.0 1 +BJZ const_11 C42 C40 N39 C38 0.000 0.0 1 +BJZ const_12 N39 C40 C42 C47 180.000 0.0 1 +BJZ const_13 C47 C42 C43 C45 180.000 0.0 1 +BJZ sp2_sp2_2 C40 C42 C47 O48 180.000 5.0 2 +BJZ const_14 C42 C43 C45 C38 0.000 0.0 1 +BJZ const_15 C2 C4 C5 C7 0.000 0.0 1 +BJZ sp2_sp2_3 C2 C4 N11 C15 180.000 5.0 2 +BJZ const_16 C4 C5 C7 CL10 180.000 0.0 1 +BJZ const_17 CL10 C7 C8 C1 180.000 0.0 1 +BJZ sp2_sp2_4 O16 C15 N11 C4 0.000 5.0 1 +BJZ sp2_sp2_5 O55 C12 N11 C4 0.000 5.0 1 +BJZ sp2_sp2_6 O55 C12 N13 C51 0.000 5.0 1 +BJZ sp2_sp3_5 C51 N13 C14 C24 -60.000 20.0 6 +BJZ sp2_sp3_6 C12 N13 C51 H51 150.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -305,91 +367,128 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -BJZ chir_1 C14 N13 C15 C17 positive -BJZ chir_2 C24 C14 C21 C26 negative +BJZ chir_1 C14 N13 C15 C17 positive +BJZ chir_2 C24 C14 C21 C26 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -BJZ plan-1 C1 0.020 -BJZ plan-1 C2 0.020 -BJZ plan-1 C4 0.020 -BJZ plan-1 C5 0.020 -BJZ plan-1 C7 0.020 -BJZ plan-1 C8 0.020 -BJZ plan-1 CL10 0.020 -BJZ plan-1 CL56 0.020 -BJZ plan-1 H2 0.020 -BJZ plan-1 H5 0.020 -BJZ plan-1 H8 0.020 -BJZ plan-1 N11 0.020 -BJZ plan-2 C24 0.020 -BJZ plan-2 C26 0.020 -BJZ plan-2 C27 0.020 -BJZ plan-2 C29 0.020 -BJZ plan-2 C31 0.020 -BJZ plan-2 C32 0.020 -BJZ plan-2 C34 0.020 -BJZ plan-2 C36 0.020 -BJZ plan-2 H27 0.020 -BJZ plan-2 H29 0.020 -BJZ plan-2 H32 0.020 -BJZ plan-2 H34 0.020 -BJZ plan-3 C38 0.020 -BJZ plan-3 C40 0.020 -BJZ plan-3 C42 0.020 -BJZ plan-3 C43 0.020 -BJZ plan-3 C45 0.020 -BJZ plan-3 C47 0.020 -BJZ plan-3 H40 0.020 -BJZ plan-3 H43 0.020 -BJZ plan-3 H45 0.020 -BJZ plan-3 N20 0.020 -BJZ plan-3 N39 0.020 -BJZ plan-4 C12 0.020 -BJZ plan-4 C15 0.020 -BJZ plan-4 C4 0.020 -BJZ plan-4 N11 0.020 -BJZ plan-5 C12 0.020 -BJZ plan-5 N11 0.020 -BJZ plan-5 N13 0.020 -BJZ plan-5 O55 0.020 -BJZ plan-6 C12 0.020 -BJZ plan-6 C14 0.020 -BJZ plan-6 C51 0.020 -BJZ plan-6 N13 0.020 -BJZ plan-7 C14 0.020 -BJZ plan-7 C15 0.020 -BJZ plan-7 N11 0.020 -BJZ plan-7 O16 0.020 -BJZ plan-8 C17 0.020 -BJZ plan-8 C21 0.020 -BJZ plan-8 C38 0.020 -BJZ plan-8 N20 0.020 -BJZ plan-9 C42 0.020 -BJZ plan-9 C47 0.020 -BJZ plan-9 O48 0.020 -BJZ plan-9 O49 0.020 +BJZ plan-1 C1 0.020 +BJZ plan-1 C2 0.020 +BJZ plan-1 C4 0.020 +BJZ plan-1 C5 0.020 +BJZ plan-1 C7 0.020 +BJZ plan-1 C8 0.020 +BJZ plan-1 CL10 0.020 +BJZ plan-1 CL56 0.020 +BJZ plan-1 H2 0.020 +BJZ plan-1 H5 0.020 +BJZ plan-1 H8 0.020 +BJZ plan-1 N11 0.020 +BJZ plan-2 C24 0.020 +BJZ plan-2 C26 0.020 +BJZ plan-2 C27 0.020 +BJZ plan-2 C29 0.020 +BJZ plan-2 C31 0.020 +BJZ plan-2 C32 0.020 +BJZ plan-2 C34 0.020 +BJZ plan-2 C36 0.020 +BJZ plan-2 H27 0.020 +BJZ plan-2 H29 0.020 +BJZ plan-2 H32 0.020 +BJZ plan-2 H34 0.020 +BJZ plan-3 C38 0.020 +BJZ plan-3 C40 0.020 +BJZ plan-3 C42 0.020 +BJZ plan-3 C43 0.020 +BJZ plan-3 C45 0.020 +BJZ plan-3 C47 0.020 +BJZ plan-3 H40 0.020 +BJZ plan-3 H43 0.020 +BJZ plan-3 H45 0.020 +BJZ plan-3 N20 0.020 +BJZ plan-3 N39 0.020 +BJZ plan-4 C12 0.020 +BJZ plan-4 C15 0.020 +BJZ plan-4 C4 0.020 +BJZ plan-4 N11 0.020 +BJZ plan-5 C12 0.020 +BJZ plan-5 N11 0.020 +BJZ plan-5 N13 0.020 +BJZ plan-5 O55 0.020 +BJZ plan-6 C12 0.020 +BJZ plan-6 C14 0.020 +BJZ plan-6 C51 0.020 +BJZ plan-6 N13 0.020 +BJZ plan-7 C14 0.020 +BJZ plan-7 C15 0.020 +BJZ plan-7 N11 0.020 +BJZ plan-7 O16 0.020 +BJZ plan-8 C17 0.020 +BJZ plan-8 C21 0.020 +BJZ plan-8 C38 0.020 +BJZ plan-8 N20 0.020 +BJZ plan-9 C42 0.020 +BJZ plan-9 C47 0.020 +BJZ plan-9 O48 0.020 +BJZ plan-9 O49 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +BJZ ring-1 C1 YES +BJZ ring-1 C2 YES +BJZ ring-1 C4 YES +BJZ ring-1 C5 YES +BJZ ring-1 C7 YES +BJZ ring-1 C8 YES +BJZ ring-2 N11 NO +BJZ ring-2 C12 NO +BJZ ring-2 N13 NO +BJZ ring-2 C14 NO +BJZ ring-2 C15 NO +BJZ ring-3 C14 NO +BJZ ring-3 C17 NO +BJZ ring-3 N20 NO +BJZ ring-3 C21 NO +BJZ ring-3 C24 NO +BJZ ring-4 C26 YES +BJZ ring-4 C27 YES +BJZ ring-4 C29 YES +BJZ ring-4 C31 YES +BJZ ring-4 C32 YES +BJZ ring-4 C34 YES +BJZ ring-5 C38 YES +BJZ ring-5 N39 YES +BJZ ring-5 C40 YES +BJZ ring-5 C42 YES +BJZ ring-5 C43 YES +BJZ ring-5 C45 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -BJZ SMILES ACDLabs 12.01 O=C(O)c1ccc(nc1)N5CC(c2ccc(C#N)cc2)C3(C(=O)N(C(=O)N3C)c4cc(Cl)cc(Cl)c4)C5 -BJZ SMILES_CANONICAL CACTVS 3.370 CN1C(=O)N(C(=O)[C@]12CN(C[C@H]2c3ccc(cc3)C#N)c4ccc(cn4)C(O)=O)c5cc(Cl)cc(Cl)c5 -BJZ SMILES CACTVS 3.370 CN1C(=O)N(C(=O)[C]12CN(C[CH]2c3ccc(cc3)C#N)c4ccc(cn4)C(O)=O)c5cc(Cl)cc(Cl)c5 -BJZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 CN1C(=O)N(C(=O)[C@]12CN(C[C@H]2c3ccc(cc3)C#N)c4ccc(cn4)C(=O)O)c5cc(cc(c5)Cl)Cl -BJZ SMILES "OpenEye OEToolkits" 1.7.0 CN1C(=O)N(C(=O)C12CN(CC2c3ccc(cc3)C#N)c4ccc(cn4)C(=O)O)c5cc(cc(c5)Cl)Cl -BJZ InChI InChI 1.03 InChI=1S/C26H19Cl2N5O4/c1-31-25(37)33(20-9-18(27)8-19(28)10-20)24(36)26(31)14-32(22-7-6-17(12-30-22)23(34)35)13-21(26)16-4-2-15(11-29)3-5-16/h2-10,12,21H,13-14H2,1H3,(H,34,35)/t21-,26+/m0/s1 -BJZ InChIKey InChI 1.03 LILGMDXLRPEBNH-HFZDXXHNSA-N +BJZ SMILES ACDLabs 12.01 "O=C(O)c1ccc(nc1)N5CC(c2ccc(C#N)cc2)C3(C(=O)N(C(=O)N3C)c4cc(Cl)cc(Cl)c4)C5" +BJZ SMILES_CANONICAL CACTVS 3.370 "CN1C(=O)N(C(=O)[C@]12CN(C[C@H]2c3ccc(cc3)C#N)c4ccc(cn4)C(O)=O)c5cc(Cl)cc(Cl)c5" +BJZ SMILES CACTVS 3.370 "CN1C(=O)N(C(=O)[C]12CN(C[CH]2c3ccc(cc3)C#N)c4ccc(cn4)C(O)=O)c5cc(Cl)cc(Cl)c5" +BJZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN1C(=O)N(C(=O)[C@]12CN(C[C@H]2c3ccc(cc3)C#N)c4ccc(cn4)C(=O)O)c5cc(cc(c5)Cl)Cl" +BJZ SMILES "OpenEye OEToolkits" 1.7.0 "CN1C(=O)N(C(=O)C12CN(CC2c3ccc(cc3)C#N)c4ccc(cn4)C(=O)O)c5cc(cc(c5)Cl)Cl" +BJZ InChI InChI 1.03 "InChI=1S/C26H19Cl2N5O4/c1-31-25(37)33(20-9-18(27)8-19(28)10-20)24(36)26(31)14-32(22-7-6-17(12-30-22)23(34)35)13-21(26)16-4-2-15(11-29)3-5-16/h2-10,12,21H,13-14H2,1H3,(H,34,35)/t21-,26+/m0/s1" +BJZ InChIKey InChI 1.03 LILGMDXLRPEBNH-HFZDXXHNSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -BJZ acedrg 243 "dictionary generator" -BJZ acedrg_database 11 "data source" -BJZ rdkit 2017.03.2 "Chemoinformatics tool" -BJZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BJZ acedrg 326 "dictionary generator" +BJZ acedrg_database 12 "data source" +BJZ rdkit 2023.03.3 "Chemoinformatics tool" +BJZ servalcat 0.4.120 'optimization tool' diff --git a/b/BMV.cif b/b/BMV.cif index e5d10af0f..4fe94aab1 100644 --- a/b/BMV.cif +++ b/b/BMV.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,147 +7,211 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BMV BMV 3-BENZYL-1-(1H-IMIDAZOL-4-YLMETHYL)-4-(THIEN-2-YLSULFONYL)-2,3,4,5-TETRAHYDRO-1H-1,4-BENZODIAZEPINE-7-CARBONITRILE NON-POLYMER 57 34 . -# +BMV BMV "3-BENZYL-1-(1H-IMIDAZOL-4-YLMETHYL)-4-(THIEN-2-YLSULFONYL)-2,3,4,5-TETRAHYDRO-1H-1,4-BENZODIAZEPINE-7-CARBONITRILE" NON-POLYMER 57 34 . + data_comp_BMV -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BMV CAJ C CR16 0 98.446 22.156 33.864 -BMV CAF C CR16 0 97.291 22.805 33.446 -BMV CAE C CR16 0 97.359 23.799 32.494 -BMV CAG C CR16 0 98.579 24.148 31.956 -BMV CAK C CR16 0 99.736 23.501 32.371 -BMV CAZ C CR6 0 99.684 22.494 33.328 -BMV CAR C CH2 0 100.945 21.793 33.783 -BMV CBE C CH1 0 101.273 20.502 33.015 -BMV CAU C CH2 0 101.552 20.746 31.524 -BMV NBF N N 0 101.900 19.476 30.882 -BMV CAS C CH2 0 103.331 19.181 30.800 -BMV CBA C CR5 0 103.987 19.813 29.613 -BMV CAP C CR15 0 103.452 20.604 28.640 -BMV NAV N NR5 0 104.474 20.918 27.783 -BMV CAO C CR15 0 105.575 20.323 28.247 -BMV NAW N NRD5 0 105.333 19.642 29.352 -BMV CBD C CR6 0 100.938 18.580 30.384 -BMV CAN C CR16 0 101.229 17.783 29.249 -BMV CAM C CR16 0 100.306 16.889 28.748 -BMV CAY C CR6 0 99.066 16.764 29.354 -BMV CAD C CSP 0 98.098 15.842 28.838 -BMV NAA N NSP 0 97.353 15.071 28.426 -BMV CAQ C CR16 0 98.761 17.538 30.465 -BMV CBB C CR6 0 99.674 18.437 31.007 -BMV CAT C CH2 0 99.227 19.243 32.209 -BMV NBG N NT 0 100.246 19.456 33.259 -BMV SBH S S3 0 100.596 18.218 34.275 -BMV OAB O O 0 101.232 18.788 35.421 -BMV OAC O O 0 99.404 17.453 34.468 -BMV CBC C CR5 0 101.763 17.150 33.547 -BMV CAL C CR15 0 103.145 17.265 33.548 -BMV CAH C CR15 0 103.774 16.177 32.844 -BMV CAI C CR15 0 102.858 15.301 32.357 -BMV SAX S S2 0 101.305 15.770 32.733 -BMV HAJ H H 0 98.392 21.476 34.516 -BMV HAF H H 0 96.456 22.564 33.817 -BMV HAE H H 0 96.573 24.239 32.211 -BMV HAG H H 0 98.629 24.828 31.303 -BMV HAK H H 0 100.568 23.744 31.998 -BMV HAR1 H H 0 100.856 21.576 34.735 -BMV HAR2 H H 0 101.699 22.413 33.689 -BMV HBE H H 0 102.110 20.156 33.402 -BMV HAU1 H H 0 100.772 21.140 31.085 -BMV HAU2 H H 0 102.299 21.374 31.435 -BMV HAS1 H H 0 103.467 18.212 30.762 -BMV HAS2 H H 0 103.771 19.507 31.612 -BMV HAP H H 0 102.555 20.889 28.558 -BMV HAV H H 0 104.408 21.409 27.079 -BMV HAO H H 0 106.416 20.384 27.837 -BMV HAN H H 0 102.067 17.858 28.832 -BMV HAM H H 0 100.523 16.370 27.994 -BMV HAQ H H 0 97.914 17.448 30.873 -BMV HAT1 H H 0 98.455 18.798 32.615 -BMV HAT2 H H 0 98.909 20.115 31.896 -BMV HAL H H 0 103.619 17.971 33.954 -BMV HAH H H 0 104.706 16.090 32.738 -BMV HAI H H 0 103.026 14.515 31.865 +BMV CAJ CAJ C CR16 0 98.490 22.295 34.016 +BMV CAF CAF C CR16 0 97.361 23.017 33.660 +BMV CAE CAE C CR16 0 97.444 24.010 32.714 +BMV CAG CAG C CR16 0 98.650 24.287 32.118 +BMV CAK CAK C CR16 0 99.783 23.571 32.471 +BMV CAZ CAZ C CR6 0 99.720 22.551 33.417 +BMV CAR CAR C CH2 0 100.957 21.770 33.811 +BMV CBE CBE C CH1 0 101.253 20.476 33.022 +BMV CAU CAU C CH2 0 101.680 20.704 31.558 +BMV NBF NBF N NH0 0 101.980 19.427 30.832 +BMV CAS CAS C CH2 0 103.466 19.181 30.683 +BMV CBA CBA C CR5 0 104.058 19.875 29.497 +BMV CAP CAP C CR15 0 103.444 20.277 28.343 +BMV NAV NAV N NH1 0 104.408 20.872 27.569 +BMV CAO CAO C CR15 0 105.542 20.809 28.270 +BMV NAW NAW N N20 0 105.361 20.214 29.441 +BMV CBD CBD C CR6 0 100.970 18.503 30.360 +BMV CAN CAN C CR16 0 101.279 17.625 29.304 +BMV CAM CAM C CR16 0 100.363 16.719 28.822 +BMV CAY CAY C CR6 0 99.111 16.629 29.396 +BMV CAD CAD C CSP 0 98.147 15.678 28.905 +BMV NAA NAA N NSP 0 97.383 14.923 28.515 +BMV CAQ CAQ C CR16 0 98.785 17.463 30.451 +BMV CBB CBB C CR6 0 99.691 18.389 30.955 +BMV CAT CAT C CH2 0 99.179 19.230 32.114 +BMV NBG NBG N N30 0 100.161 19.449 33.202 +BMV SBH SBH S S3 0 100.396 18.224 34.320 +BMV OAB OAB O O 0 100.997 18.792 35.490 +BMV OAC OAC O O 0 99.197 17.450 34.463 +BMV CBC CBC C CR5 0 101.589 17.130 33.652 +BMV CAL CAL C CR15 0 102.953 17.278 33.732 +BMV CAH CAH C CR15 0 103.648 16.182 33.067 +BMV CAI CAI C CR15 0 102.805 15.257 32.519 +BMV SAX SAX S S2 0 101.192 15.705 32.803 +BMV HAJ HAJ H H 0 98.422 21.613 34.665 +BMV HAF HAF H H 0 96.533 22.826 34.070 +BMV HAE HAE H H 0 96.674 24.501 32.475 +BMV HAG HAG H H 0 98.709 24.969 31.469 +BMV HAK HAK H H 0 100.607 23.765 32.053 +BMV HAR1 HAR1 H H 0 100.884 21.535 34.758 +BMV HAR2 HAR2 H H 0 101.734 22.360 33.737 +BMV HBE HBE H H 0 102.055 20.073 33.429 +BMV HAU1 HAU1 H H 0 102.479 21.275 31.568 +BMV HAU2 HAU2 H H 0 100.978 21.187 31.073 +BMV HAS1 HAS1 H H 0 103.630 18.229 30.603 +BMV HAS2 HAS2 H H 0 103.928 19.482 31.481 +BMV HAP HAP H H 0 102.534 20.174 28.105 +BMV HAV HAV H H 0 104.294 21.225 26.763 +BMV HAO HAO H H 0 106.374 21.150 27.965 +BMV HAN HAN H H 0 102.128 17.677 28.884 +BMV HAM HAM H H 0 100.597 16.157 28.101 +BMV HAQ HAQ H H 0 97.929 17.402 30.844 +BMV HAT1 HAT1 H H 0 98.378 18.798 32.505 +BMV HAT2 HAT2 H H 0 98.880 20.110 31.761 +BMV HAL HAL H H 0 103.373 17.992 34.155 +BMV HAH HAH H H 0 104.584 16.118 33.021 +BMV HAI HAI H H 0 103.070 14.486 32.054 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BMV CAJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BMV CAF C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +BMV CAE C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +BMV CAG C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +BMV CAK C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BMV CAZ C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +BMV CAR C(C[6a]C[6a]2)(CCHN)(H)2 +BMV CBE C(CC[6a]HH)(CHHN)(NCS)(H) +BMV CAU C(NC[6a]C)(CCHN)(H)2 +BMV NBF N(C[6a]C[6a]2)(CC[5a]HH)(CCHH) +BMV CAS C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2 +BMV CBA C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHHN){2|H<1>} +BMV CAP C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|H<1>} +BMV NAV N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>} +BMV CAO C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +BMV NAW N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){2|H<1>} +BMV CBD C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCC){1|C<3>,2|H<1>} +BMV CAN C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|C<4>} +BMV CAM C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +BMV CAY C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|H<1>} +BMV CAD C(C[6a]C[6a]2)(N) +BMV NAA N(CC[6a]) +BMV CAQ C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|N<3>} +BMV CBB C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CHHN){1|C<2>,1|C<3>,1|H<1>} +BMV CAT C(C[6a]C[6a]2)(NCS)(H)2 +BMV NBG N(CC[6a]HH)(SC[5a]OO)(CCCH) +BMV SBH S(C[5a]C[5a]S[5a])(NCC)(O)2 +BMV OAB O(SC[5a]NO) +BMV OAC O(SC[5a]NO) +BMV CBC C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO){2|H<1>} +BMV CAL C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H){1|H<1>} +BMV CAH C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|S<4>} +BMV CAI C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|S<4>} +BMV SAX S[5a](C[5a]C[5a]H)(C[5a]C[5a]S){2|H<1>} +BMV HAJ H(C[6a]C[6a]2) +BMV HAF H(C[6a]C[6a]2) +BMV HAE H(C[6a]C[6a]2) +BMV HAG H(C[6a]C[6a]2) +BMV HAK H(C[6a]C[6a]2) +BMV HAR1 H(CC[6a]CH) +BMV HAR2 H(CC[6a]CH) +BMV HBE H(CCCN) +BMV HAU1 H(CCHN) +BMV HAU2 H(CCHN) +BMV HAS1 H(CC[5a]HN) +BMV HAS2 H(CC[5a]HN) +BMV HAP H(C[5a]C[5a]N[5a]) +BMV HAV H(N[5a]C[5a]2) +BMV HAO H(C[5a]N[5a]2) +BMV HAN H(C[6a]C[6a]2) +BMV HAM H(C[6a]C[6a]2) +BMV HAQ H(C[6a]C[6a]2) +BMV HAT1 H(CC[6a]HN) +BMV HAT2 H(CC[6a]HN) +BMV HAL H(C[5a]C[5a]2) +BMV HAH H(C[5a]C[5a]2) +BMV HAI H(C[5a]C[5a]S[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BMV CAJ CAF DOUBLE y 1.386 0.0100 1.386 0.0100 -BMV CAJ CAZ SINGLE y 1.385 0.0111 1.385 0.0111 -BMV CAF CAE SINGLE y 1.374 0.0127 1.374 0.0127 -BMV CAE CAG DOUBLE y 1.374 0.0127 1.374 0.0127 -BMV CAG CAK SINGLE y 1.386 0.0100 1.386 0.0100 -BMV CAK CAZ DOUBLE y 1.385 0.0111 1.385 0.0111 -BMV CAZ CAR SINGLE n 1.512 0.0103 1.512 0.0103 -BMV CAR CBE SINGLE n 1.535 0.0100 1.535 0.0100 -BMV CBE CAU SINGLE n 1.535 0.0100 1.535 0.0100 -BMV CBE NBG SINGLE n 1.476 0.0117 1.476 0.0117 -BMV CAU NBF SINGLE n 1.464 0.0145 1.464 0.0145 -BMV NBF CAS SINGLE n 1.457 0.0111 1.457 0.0111 -BMV NBF CBD SINGLE n 1.387 0.0137 1.387 0.0137 -BMV CAS CBA SINGLE n 1.495 0.0100 1.495 0.0100 -BMV CBA CAP DOUBLE y 1.362 0.0100 1.362 0.0100 -BMV CBA NAW SINGLE y 1.382 0.0100 1.382 0.0100 -BMV CAP NAV SINGLE y 1.370 0.0100 1.370 0.0100 -BMV NAV CAO SINGLE y 1.335 0.0100 1.335 0.0100 -BMV CAO NAW DOUBLE y 1.320 0.0100 1.320 0.0100 -BMV CBD CAN SINGLE y 1.396 0.0145 1.396 0.0145 -BMV CBD CBB DOUBLE y 1.398 0.0105 1.398 0.0105 -BMV CAN CAM DOUBLE y 1.377 0.0100 1.377 0.0100 -BMV CAM CAY SINGLE y 1.387 0.0100 1.387 0.0100 -BMV CAY CAD SINGLE n 1.433 0.0140 1.433 0.0140 -BMV CAY CAQ DOUBLE y 1.388 0.0100 1.388 0.0100 -BMV CAD NAA TRIPLE n 1.149 0.0200 1.149 0.0200 -BMV CAQ CBB SINGLE y 1.385 0.0100 1.385 0.0100 -BMV CBB CAT SINGLE n 1.508 0.0100 1.508 0.0100 -BMV CAT NBG SINGLE n 1.470 0.0122 1.470 0.0122 -BMV NBG SBH SINGLE n 1.630 0.0118 1.630 0.0118 -BMV SBH OAB DOUBLE n 1.429 0.0100 1.429 0.0100 -BMV SBH OAC DOUBLE n 1.429 0.0100 1.429 0.0100 -BMV SBH CBC SINGLE n 1.740 0.0137 1.740 0.0137 -BMV CBC CAL DOUBLE y 1.373 0.0200 1.373 0.0200 -BMV CBC SAX SINGLE y 1.695 0.0200 1.695 0.0200 -BMV CAL CAH SINGLE y 1.417 0.0151 1.417 0.0151 -BMV CAH CAI DOUBLE y 1.343 0.0200 1.343 0.0200 -BMV CAI SAX SINGLE y 1.695 0.0200 1.695 0.0200 -BMV CAJ HAJ SINGLE n 1.082 0.0130 0.944 0.0174 -BMV CAF HAF SINGLE n 1.082 0.0130 0.944 0.0175 -BMV CAE HAE SINGLE n 1.082 0.0130 0.944 0.0161 -BMV CAG HAG SINGLE n 1.082 0.0130 0.944 0.0175 -BMV CAK HAK SINGLE n 1.082 0.0130 0.944 0.0174 -BMV CAR HAR1 SINGLE n 1.089 0.0100 0.981 0.0150 -BMV CAR HAR2 SINGLE n 1.089 0.0100 0.981 0.0150 -BMV CBE HBE SINGLE n 1.089 0.0100 0.985 0.0149 -BMV CAU HAU1 SINGLE n 1.089 0.0100 0.979 0.0121 -BMV CAU HAU2 SINGLE n 1.089 0.0100 0.979 0.0121 -BMV CAS HAS1 SINGLE n 1.089 0.0100 0.979 0.0148 -BMV CAS HAS2 SINGLE n 1.089 0.0100 0.979 0.0148 -BMV CAP HAP SINGLE n 1.082 0.0130 0.945 0.0191 -BMV NAV HAV SINGLE n 1.016 0.0100 0.861 0.0200 -BMV CAO HAO SINGLE n 1.082 0.0130 0.937 0.0200 -BMV CAN HAN SINGLE n 1.082 0.0130 0.942 0.0186 -BMV CAM HAM SINGLE n 1.082 0.0130 0.941 0.0168 -BMV CAQ HAQ SINGLE n 1.082 0.0130 0.944 0.0123 -BMV CAT HAT1 SINGLE n 1.089 0.0100 0.981 0.0172 -BMV CAT HAT2 SINGLE n 1.089 0.0100 0.981 0.0172 -BMV CAL HAL SINGLE n 1.082 0.0130 0.942 0.0153 -BMV CAH HAH SINGLE n 1.082 0.0130 0.942 0.0153 -BMV CAI HAI SINGLE n 1.082 0.0130 0.942 0.0200 +BMV CAJ CAF DOUBLE y 1.386 0.0131 1.386 0.0131 +BMV CAJ CAZ SINGLE y 1.390 0.0116 1.390 0.0116 +BMV CAF CAE SINGLE y 1.375 0.0155 1.375 0.0155 +BMV CAE CAG DOUBLE y 1.375 0.0155 1.375 0.0155 +BMV CAG CAK SINGLE y 1.386 0.0131 1.386 0.0131 +BMV CAK CAZ DOUBLE y 1.390 0.0116 1.390 0.0116 +BMV CAZ CAR SINGLE n 1.511 0.0100 1.511 0.0100 +BMV CAR CBE SINGLE n 1.538 0.0100 1.538 0.0100 +BMV CBE CAU SINGLE n 1.534 0.0116 1.534 0.0116 +BMV CBE NBG SINGLE n 1.482 0.0173 1.482 0.0173 +BMV CAU NBF SINGLE n 1.466 0.0192 1.466 0.0192 +BMV NBF CAS SINGLE n 1.463 0.0200 1.463 0.0200 +BMV NBF CBD SINGLE n 1.428 0.0100 1.428 0.0100 +BMV CAS CBA SINGLE n 1.494 0.0104 1.494 0.0104 +BMV CBA CAP DOUBLE y 1.366 0.0147 1.366 0.0147 +BMV CBA NAW SINGLE y 1.344 0.0200 1.344 0.0200 +BMV CAP NAV SINGLE y 1.373 0.0100 1.373 0.0100 +BMV NAV CAO SINGLE y 1.335 0.0127 1.335 0.0127 +BMV CAO NAW DOUBLE y 1.325 0.0108 1.325 0.0108 +BMV CBD CAN SINGLE y 1.395 0.0106 1.395 0.0106 +BMV CBD CBB DOUBLE y 1.399 0.0100 1.399 0.0100 +BMV CAN CAM DOUBLE y 1.378 0.0104 1.378 0.0104 +BMV CAM CAY SINGLE y 1.389 0.0109 1.389 0.0109 +BMV CAY CAD SINGLE n 1.440 0.0100 1.440 0.0100 +BMV CAY CAQ DOUBLE y 1.389 0.0100 1.389 0.0100 +BMV CAD NAA TRIPLE n 1.143 0.0104 1.143 0.0104 +BMV CAQ CBB SINGLE y 1.385 0.0100 1.385 0.0100 +BMV CBB CAT SINGLE n 1.514 0.0100 1.514 0.0100 +BMV CAT NBG SINGLE n 1.471 0.0128 1.471 0.0128 +BMV NBG SBH SINGLE n 1.639 0.0200 1.639 0.0200 +BMV SBH OAB DOUBLE n 1.432 0.0100 1.432 0.0100 +BMV SBH OAC DOUBLE n 1.432 0.0100 1.432 0.0100 +BMV SBH CBC SINGLE n 1.751 0.0165 1.751 0.0165 +BMV CBC CAL DOUBLE y 1.360 0.0200 1.360 0.0200 +BMV CBC SAX SINGLE y 1.718 0.0181 1.718 0.0181 +BMV CAL CAH SINGLE y 1.432 0.0200 1.432 0.0200 +BMV CAH CAI DOUBLE y 1.360 0.0200 1.360 0.0200 +BMV CAI SAX SINGLE y 1.704 0.0100 1.704 0.0100 +BMV CAJ HAJ SINGLE n 1.085 0.0150 0.944 0.0143 +BMV CAF HAF SINGLE n 1.085 0.0150 0.944 0.0180 +BMV CAE HAE SINGLE n 1.085 0.0150 0.944 0.0170 +BMV CAG HAG SINGLE n 1.085 0.0150 0.944 0.0180 +BMV CAK HAK SINGLE n 1.085 0.0150 0.944 0.0143 +BMV CAR HAR1 SINGLE n 1.092 0.0100 0.978 0.0101 +BMV CAR HAR2 SINGLE n 1.092 0.0100 0.978 0.0101 +BMV CBE HBE SINGLE n 1.092 0.0100 0.986 0.0200 +BMV CAU HAU1 SINGLE n 1.092 0.0100 0.980 0.0162 +BMV CAU HAU2 SINGLE n 1.092 0.0100 0.980 0.0162 +BMV CAS HAS1 SINGLE n 1.092 0.0100 0.970 0.0100 +BMV CAS HAS2 SINGLE n 1.092 0.0100 0.970 0.0100 +BMV CAP HAP SINGLE n 1.085 0.0150 0.947 0.0100 +BMV NAV HAV SINGLE n 1.013 0.0120 0.888 0.0200 +BMV CAO HAO SINGLE n 1.085 0.0150 0.950 0.0200 +BMV CAN HAN SINGLE n 1.085 0.0150 0.951 0.0161 +BMV CAM HAM SINGLE n 1.085 0.0150 0.944 0.0152 +BMV CAQ HAQ SINGLE n 1.085 0.0150 0.945 0.0132 +BMV CAT HAT1 SINGLE n 1.092 0.0100 0.991 0.0200 +BMV CAT HAT2 SINGLE n 1.092 0.0100 0.991 0.0200 +BMV CAL HAL SINGLE n 1.085 0.0150 0.930 0.0100 +BMV CAH HAH SINGLE n 1.085 0.0150 0.939 0.0148 +BMV CAI HAI SINGLE n 1.085 0.0150 0.939 0.0182 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -156,111 +219,112 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BMV CAF CAJ CAZ 120.624 1.50 -BMV CAF CAJ HAJ 119.786 1.50 -BMV CAZ CAJ HAJ 119.591 1.50 -BMV CAJ CAF CAE 120.325 1.50 -BMV CAJ CAF HAF 119.792 1.50 -BMV CAE CAF HAF 119.883 1.50 -BMV CAF CAE CAG 120.043 1.50 -BMV CAF CAE HAE 119.979 1.50 -BMV CAG CAE HAE 119.979 1.50 -BMV CAE CAG CAK 120.325 1.50 -BMV CAE CAG HAG 119.883 1.50 -BMV CAK CAG HAG 119.792 1.50 -BMV CAG CAK CAZ 120.624 1.50 -BMV CAG CAK HAK 119.786 1.50 -BMV CAZ CAK HAK 119.591 1.50 -BMV CAJ CAZ CAK 118.059 1.50 -BMV CAJ CAZ CAR 120.970 1.50 -BMV CAK CAZ CAR 120.970 1.50 -BMV CAZ CAR CBE 113.565 1.50 -BMV CAZ CAR HAR1 108.862 1.50 -BMV CAZ CAR HAR2 108.862 1.50 -BMV CBE CAR HAR1 108.839 1.50 -BMV CBE CAR HAR2 108.839 1.50 -BMV HAR1 CAR HAR2 107.782 1.50 -BMV CAR CBE CAU 112.703 1.50 -BMV CAR CBE NBG 111.170 2.35 -BMV CAR CBE HBE 107.624 1.50 -BMV CAU CBE NBG 111.170 2.35 -BMV CAU CBE HBE 108.202 1.50 -BMV NBG CBE HBE 106.479 1.50 -BMV CBE CAU NBF 111.308 2.28 -BMV CBE CAU HAU1 108.744 1.50 -BMV CBE CAU HAU2 108.744 1.50 -BMV NBF CAU HAU1 108.897 1.50 -BMV NBF CAU HAU2 108.897 1.50 -BMV HAU1 CAU HAU2 107.790 1.50 -BMV CAU NBF CAS 117.450 1.50 -BMV CAU NBF CBD 122.040 1.50 -BMV CAS NBF CBD 120.510 1.50 -BMV NBF CAS CBA 112.515 2.05 -BMV NBF CAS HAS1 109.085 1.50 -BMV NBF CAS HAS2 109.085 1.50 -BMV CBA CAS HAS1 108.907 1.50 -BMV CBA CAS HAS2 108.907 1.50 -BMV HAS1 CAS HAS2 107.774 1.50 -BMV CAS CBA CAP 129.608 2.45 -BMV CAS CBA NAW 121.758 1.99 -BMV CAP CBA NAW 108.634 1.50 -BMV CBA CAP NAV 106.632 1.50 -BMV CBA CAP HAP 127.537 1.50 -BMV NAV CAP HAP 125.831 2.21 -BMV CAP NAV CAO 107.320 1.50 -BMV CAP NAV HAV 125.797 1.75 -BMV CAO NAV HAV 126.883 3.00 -BMV NAV CAO NAW 111.695 1.50 -BMV NAV CAO HAO 124.008 1.50 -BMV NAW CAO HAO 124.304 1.50 -BMV CBA NAW CAO 105.713 1.50 -BMV NBF CBD CAN 121.562 1.50 -BMV NBF CBD CBB 119.294 1.60 -BMV CAN CBD CBB 119.144 1.50 -BMV CBD CAN CAM 120.113 1.50 -BMV CBD CAN HAN 119.617 1.50 -BMV CAM CAN HAN 120.270 1.50 -BMV CAN CAM CAY 120.226 1.50 -BMV CAN CAM HAM 119.506 1.50 -BMV CAY CAM HAM 120.268 1.50 -BMV CAM CAY CAD 119.985 1.50 -BMV CAM CAY CAQ 120.489 1.50 -BMV CAD CAY CAQ 119.522 1.50 -BMV CAY CAD NAA 177.968 1.50 -BMV CAY CAQ CBB 121.217 1.50 -BMV CAY CAQ HAQ 119.916 1.50 -BMV CBB CAQ HAQ 118.867 1.50 -BMV CBD CBB CAQ 118.810 1.50 -BMV CBD CBB CAT 121.091 1.73 -BMV CAQ CBB CAT 120.099 1.50 -BMV CBB CAT NBG 112.039 1.91 -BMV CBB CAT HAT1 109.005 1.50 -BMV CBB CAT HAT2 109.005 1.50 -BMV NBG CAT HAT1 109.018 1.50 -BMV NBG CAT HAT2 109.018 1.50 -BMV HAT1 CAT HAT2 107.859 1.50 -BMV CBE NBG CAT 115.509 2.20 -BMV CBE NBG SBH 118.040 2.28 -BMV CAT NBG SBH 117.389 2.06 -BMV NBG SBH OAB 107.265 1.50 -BMV NBG SBH OAC 107.265 1.50 -BMV NBG SBH CBC 109.471 3.00 -BMV OAB SBH OAC 119.673 1.50 -BMV OAB SBH CBC 107.103 1.50 -BMV OAC SBH CBC 107.103 1.50 -BMV SBH CBC CAL 129.122 2.00 -BMV SBH CBC SAX 122.564 3.00 -BMV CAL CBC SAX 108.313 3.00 -BMV CBC CAL CAH 107.709 1.50 -BMV CBC CAL HAL 126.392 1.50 -BMV CAH CAL HAL 125.900 1.50 -BMV CAL CAH CAI 107.351 1.50 -BMV CAL CAH HAH 125.960 1.50 -BMV CAI CAH HAH 126.690 1.50 -BMV CAH CAI SAX 108.313 3.00 -BMV CAH CAI HAI 128.471 2.40 -BMV SAX CAI HAI 123.215 3.00 -BMV CBC SAX CAI 108.313 3.00 +BMV CAF CAJ CAZ 120.673 1.50 +BMV CAF CAJ HAJ 119.763 1.50 +BMV CAZ CAJ HAJ 119.564 1.50 +BMV CAJ CAF CAE 120.297 1.50 +BMV CAJ CAF HAF 119.796 1.50 +BMV CAE CAF HAF 119.907 1.50 +BMV CAF CAE CAG 119.995 1.50 +BMV CAF CAE HAE 120.000 1.50 +BMV CAG CAE HAE 120.000 1.50 +BMV CAE CAG CAK 120.297 1.50 +BMV CAE CAG HAG 119.907 1.50 +BMV CAK CAG HAG 119.796 1.50 +BMV CAG CAK CAZ 120.673 1.50 +BMV CAG CAK HAK 119.763 1.50 +BMV CAZ CAK HAK 119.564 1.50 +BMV CAJ CAZ CAK 118.071 1.50 +BMV CAJ CAZ CAR 120.965 1.50 +BMV CAK CAZ CAR 120.965 1.50 +BMV CAZ CAR CBE 113.831 2.16 +BMV CAZ CAR HAR1 108.859 1.50 +BMV CAZ CAR HAR2 108.859 1.50 +BMV CBE CAR HAR1 108.760 1.50 +BMV CBE CAR HAR2 108.760 1.50 +BMV HAR1 CAR HAR2 107.843 2.16 +BMV CAR CBE CAU 111.637 3.00 +BMV CAR CBE NBG 111.197 3.00 +BMV CAR CBE HBE 107.871 1.50 +BMV CAU CBE NBG 111.197 3.00 +BMV CAU CBE HBE 109.062 3.00 +BMV NBG CBE HBE 106.394 2.33 +BMV CBE CAU NBF 112.897 2.30 +BMV CBE CAU HAU1 108.934 3.00 +BMV CBE CAU HAU2 108.934 3.00 +BMV NBF CAU HAU1 108.965 1.50 +BMV NBF CAU HAU2 108.965 1.50 +BMV HAU1 CAU HAU2 108.384 1.50 +BMV CAU NBF CAS 116.653 3.00 +BMV CAU NBF CBD 122.485 1.71 +BMV CAS NBF CBD 120.862 1.86 +BMV NBF CAS CBA 113.314 1.50 +BMV NBF CAS HAS1 108.988 1.50 +BMV NBF CAS HAS2 108.988 1.50 +BMV CBA CAS HAS1 108.968 1.50 +BMV CBA CAS HAS2 108.968 1.50 +BMV HAS1 CAS HAS2 107.857 1.50 +BMV CAS CBA CAP 128.975 1.50 +BMV CAS CBA NAW 122.320 3.00 +BMV CAP CBA NAW 108.705 1.50 +BMV CBA CAP NAV 106.860 1.50 +BMV CBA CAP HAP 127.696 3.00 +BMV NAV CAP HAP 125.444 3.00 +BMV CAP NAV CAO 107.130 3.00 +BMV CAP NAV HAV 126.020 3.00 +BMV CAO NAV HAV 126.851 3.00 +BMV NAV CAO NAW 111.513 1.50 +BMV NAV CAO HAO 124.120 2.88 +BMV NAW CAO HAO 124.375 1.50 +BMV CBA NAW CAO 105.785 1.50 +BMV NBF CBD CAN 120.652 1.50 +BMV NBF CBD CBB 120.346 3.00 +BMV CAN CBD CBB 119.001 1.50 +BMV CBD CAN CAM 120.119 1.50 +BMV CBD CAN HAN 119.658 1.50 +BMV CAM CAN HAN 120.223 1.50 +BMV CAN CAM CAY 120.511 1.50 +BMV CAN CAM HAM 119.384 1.50 +BMV CAY CAM HAM 120.105 1.50 +BMV CAM CAY CAD 119.973 1.50 +BMV CAM CAY CAQ 120.531 1.50 +BMV CAD CAY CAQ 119.496 1.50 +BMV CAY CAD NAA 180.000 3.00 +BMV CAY CAQ CBB 121.032 1.50 +BMV CAY CAQ HAQ 120.109 1.50 +BMV CBB CAQ HAQ 118.858 1.50 +BMV CBD CBB CAQ 118.805 1.50 +BMV CBD CBB CAT 121.133 3.00 +BMV CAQ CBB CAT 120.062 2.06 +BMV CBB CAT NBG 112.404 3.00 +BMV CBB CAT HAT1 109.011 1.50 +BMV CBB CAT HAT2 109.011 1.50 +BMV NBG CAT HAT1 108.958 1.50 +BMV NBG CAT HAT2 108.958 1.50 +BMV HAT1 CAT HAT2 107.793 1.50 +BMV CBE NBG CAT 115.201 3.00 +BMV CBE NBG SBH 117.534 3.00 +BMV CAT NBG SBH 117.725 3.00 +BMV NBG SBH OAB 107.170 2.32 +BMV NBG SBH OAC 107.170 2.32 +BMV NBG SBH CBC 107.493 1.50 +BMV OAB SBH OAC 120.309 1.50 +BMV OAB SBH CBC 106.864 2.42 +BMV OAC SBH CBC 106.864 2.42 +BMV SBH CBC CAL 125.932 3.00 +BMV SBH CBC SAX 123.371 1.70 +BMV CAL CBC SAX 110.697 3.00 +BMV CBC CAL CAH 109.280 1.50 +BMV CBC CAL HAL 124.860 1.50 +BMV CAH CAL HAL 125.860 1.65 +BMV CAL CAH CAI 110.777 2.38 +BMV CAL CAH HAH 124.602 1.50 +BMV CAI CAH HAH 124.620 1.50 +BMV CAH CAI SAX 110.895 1.50 +BMV CAH CAI HAI 124.791 2.36 +BMV SAX CAI HAI 124.314 1.50 +BMV CBC SAX CAI 98.351 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -271,41 +335,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BMV const_sp2_sp2_1 CAE CAF CAJ CAZ 0.000 5.0 2 -BMV const_70 CAF CAJ CAZ CAR 180.000 10.0 2 -BMV sp2_sp3_20 CAP CBA CAS NBF -90.000 10.0 6 -BMV const_56 NAV CAP CBA CAS 180.000 10.0 2 -BMV const_74 CAS CBA NAW CAO 180.000 10.0 2 -BMV const_59 CBA CAP NAV CAO 0.000 10.0 2 -BMV const_63 NAW CAO NAV CAP 0.000 10.0 2 -BMV const_67 NAV CAO NAW CBA 0.000 10.0 2 -BMV const_36 CAM CAN CBD NBF 180.000 10.0 2 -BMV const_78 CAT CBB CBD NBF 0.000 10.0 2 -BMV const_39 CAY CAM CAN CBD 0.000 10.0 2 -BMV const_44 CAN CAM CAY CAD 180.000 10.0 2 -BMV other_tor_1 NAA CAD CAY CAM 90.000 10.0 1 -BMV const_48 CBB CAQ CAY CAD 180.000 10.0 2 -BMV const_sp2_sp2_5 CAG CAE CAF CAJ 0.000 5.0 2 -BMV const_52 CAY CAQ CBB CAT 180.000 10.0 2 -BMV sp2_sp3_26 CBD CBB CAT NBG -90.000 10.0 6 -BMV sp3_sp3_25 CBB CAT NBG CBE 180.000 10.0 3 -BMV sp3_sp3_32 CBE NBG SBH OAB -60.000 10.0 3 -BMV sp2_sp3_33 CAL CBC SBH NBG 30.000 10.0 6 -BMV const_22 CAH CAL CBC SBH 180.000 10.0 2 -BMV const_80 SBH CBC SAX CAI 180.000 10.0 2 -BMV const_sp2_sp2_9 CAF CAE CAG CAK 0.000 5.0 2 -BMV const_25 CAI CAH CAL CBC 0.000 10.0 2 -BMV const_29 CAL CAH CAI SAX 0.000 10.0 2 -BMV const_33 CAH CAI SAX CBC 0.000 10.0 2 -BMV const_13 CAE CAG CAK CAZ 0.000 10.0 2 -BMV const_18 CAG CAK CAZ CAR 180.000 10.0 2 -BMV sp2_sp3_2 CAJ CAZ CAR CBE -90.000 10.0 6 -BMV sp3_sp3_1 CAZ CAR CBE CAU 180.000 10.0 3 -BMV sp3_sp3_19 CAR CBE NBG CAT 180.000 10.0 3 -BMV sp3_sp3_10 NBF CAU CBE CAR 180.000 10.0 3 -BMV sp2_sp3_8 CAS NBF CAU CBE 120.000 10.0 6 -BMV sp2_sp3_14 CAU NBF CAS CBA 120.000 10.0 6 -BMV sp2_sp2_1 CAN CBD NBF CAU 180.000 5.0 2 +BMV const_0 CAE CAF CAJ CAZ 0.000 0.0 1 +BMV const_1 CAF CAJ CAZ CAR 180.000 0.0 1 +BMV sp2_sp3_1 CAP CBA CAS NBF -90.000 20.0 6 +BMV const_2 NAV CAP CBA CAS 180.000 0.0 1 +BMV const_3 CAS CBA NAW CAO 180.000 0.0 1 +BMV const_4 CBA CAP NAV CAO 0.000 0.0 1 +BMV const_5 NAW CAO NAV CAP 0.000 0.0 1 +BMV const_6 NAV CAO NAW CBA 0.000 0.0 1 +BMV const_7 CAM CAN CBD NBF 180.000 0.0 1 +BMV const_8 CAT CBB CBD NBF 0.000 0.0 1 +BMV const_9 CAY CAM CAN CBD 0.000 0.0 1 +BMV const_10 CAN CAM CAY CAD 180.000 0.0 1 +BMV const_11 CBB CAQ CAY CAD 180.000 0.0 1 +BMV const_12 CAG CAE CAF CAJ 0.000 0.0 1 +BMV const_13 CAY CAQ CBB CAT 180.000 0.0 1 +BMV sp2_sp3_2 CBD CBB CAT NBG -90.000 20.0 6 +BMV sp3_sp3_1 CBB CAT NBG CBE 180.000 10.0 3 +BMV sp3_sp3_2 CBE NBG SBH OAB 180.000 10.0 3 +BMV sp2_sp3_3 CAL CBC SBH NBG 30.000 20.0 6 +BMV const_14 CAH CAL CBC SBH 180.000 0.0 1 +BMV const_15 SBH CBC SAX CAI 180.000 0.0 1 +BMV const_16 CAF CAE CAG CAK 0.000 0.0 1 +BMV const_17 CAI CAH CAL CBC 0.000 0.0 1 +BMV const_18 CAL CAH CAI SAX 0.000 0.0 1 +BMV const_19 CAH CAI SAX CBC 0.000 0.0 1 +BMV const_20 CAE CAG CAK CAZ 0.000 0.0 1 +BMV const_21 CAG CAK CAZ CAR 180.000 0.0 1 +BMV sp2_sp3_4 CAJ CAZ CAR CBE -90.000 20.0 6 +BMV sp3_sp3_3 CAZ CAR CBE CAU 180.000 10.0 3 +BMV sp3_sp3_4 CAR CBE NBG CAT -60.000 10.0 3 +BMV sp3_sp3_5 NBF CAU CBE CAR 180.000 10.0 3 +BMV sp2_sp3_5 CAS NBF CAU CBE 120.000 20.0 6 +BMV sp2_sp3_6 CAU NBF CAS CBA 120.000 20.0 6 +BMV sp2_sp2_1 CAN CBD NBF CAU 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -314,79 +378,110 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -BMV chir_1 CBE NBG CAU CAR negative -BMV chir_2 NBG SBH CBE CAT negative -BMV chir_3 SBH OAB OAC NBG both +BMV chir_1 CBE NBG CAU CAR negative +BMV chir_2 NBG SBH CBE CAT both +BMV chir_3 SBH OAB OAC NBG both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -BMV plan-1 CAE 0.020 -BMV plan-1 CAF 0.020 -BMV plan-1 CAG 0.020 -BMV plan-1 CAJ 0.020 -BMV plan-1 CAK 0.020 -BMV plan-1 CAR 0.020 -BMV plan-1 CAZ 0.020 -BMV plan-1 HAE 0.020 -BMV plan-1 HAF 0.020 -BMV plan-1 HAG 0.020 -BMV plan-1 HAJ 0.020 -BMV plan-1 HAK 0.020 -BMV plan-2 CAO 0.020 -BMV plan-2 CAP 0.020 -BMV plan-2 CAS 0.020 -BMV plan-2 CBA 0.020 -BMV plan-2 HAO 0.020 -BMV plan-2 HAP 0.020 -BMV plan-2 HAV 0.020 -BMV plan-2 NAV 0.020 -BMV plan-2 NAW 0.020 -BMV plan-3 CAD 0.020 -BMV plan-3 CAM 0.020 -BMV plan-3 CAN 0.020 -BMV plan-3 CAQ 0.020 -BMV plan-3 CAT 0.020 -BMV plan-3 CAY 0.020 -BMV plan-3 CBB 0.020 -BMV plan-3 CBD 0.020 -BMV plan-3 HAM 0.020 -BMV plan-3 HAN 0.020 -BMV plan-3 HAQ 0.020 -BMV plan-3 NBF 0.020 -BMV plan-4 CAH 0.020 -BMV plan-4 CAI 0.020 -BMV plan-4 CAL 0.020 -BMV plan-4 CBC 0.020 -BMV plan-4 HAH 0.020 -BMV plan-4 HAI 0.020 -BMV plan-4 HAL 0.020 -BMV plan-4 SAX 0.020 -BMV plan-4 SBH 0.020 -BMV plan-5 CAS 0.020 -BMV plan-5 CAU 0.020 -BMV plan-5 CBD 0.020 -BMV plan-5 NBF 0.020 +BMV plan-1 CAE 0.020 +BMV plan-1 CAF 0.020 +BMV plan-1 CAG 0.020 +BMV plan-1 CAJ 0.020 +BMV plan-1 CAK 0.020 +BMV plan-1 CAR 0.020 +BMV plan-1 CAZ 0.020 +BMV plan-1 HAE 0.020 +BMV plan-1 HAF 0.020 +BMV plan-1 HAG 0.020 +BMV plan-1 HAJ 0.020 +BMV plan-1 HAK 0.020 +BMV plan-2 CAO 0.020 +BMV plan-2 CAP 0.020 +BMV plan-2 CAS 0.020 +BMV plan-2 CBA 0.020 +BMV plan-2 HAO 0.020 +BMV plan-2 HAP 0.020 +BMV plan-2 HAV 0.020 +BMV plan-2 NAV 0.020 +BMV plan-2 NAW 0.020 +BMV plan-3 CAD 0.020 +BMV plan-3 CAM 0.020 +BMV plan-3 CAN 0.020 +BMV plan-3 CAQ 0.020 +BMV plan-3 CAT 0.020 +BMV plan-3 CAY 0.020 +BMV plan-3 CBB 0.020 +BMV plan-3 CBD 0.020 +BMV plan-3 HAM 0.020 +BMV plan-3 HAN 0.020 +BMV plan-3 HAQ 0.020 +BMV plan-3 NBF 0.020 +BMV plan-4 CAH 0.020 +BMV plan-4 CAI 0.020 +BMV plan-4 CAL 0.020 +BMV plan-4 CBC 0.020 +BMV plan-4 HAH 0.020 +BMV plan-4 HAI 0.020 +BMV plan-4 HAL 0.020 +BMV plan-4 SAX 0.020 +BMV plan-4 SBH 0.020 +BMV plan-5 CAS 0.020 +BMV plan-5 CAU 0.020 +BMV plan-5 CBD 0.020 +BMV plan-5 NBF 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +BMV ring-1 CAJ YES +BMV ring-1 CAF YES +BMV ring-1 CAE YES +BMV ring-1 CAG YES +BMV ring-1 CAK YES +BMV ring-1 CAZ YES +BMV ring-2 CBA YES +BMV ring-2 CAP YES +BMV ring-2 NAV YES +BMV ring-2 CAO YES +BMV ring-2 NAW YES +BMV ring-3 CBD YES +BMV ring-3 CAN YES +BMV ring-3 CAM YES +BMV ring-3 CAY YES +BMV ring-3 CAQ YES +BMV ring-3 CBB YES +BMV ring-4 CBC YES +BMV ring-4 CAL YES +BMV ring-4 CAH YES +BMV ring-4 CAI YES +BMV ring-4 SAX YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -BMV SMILES ACDLabs 10.04 O=S(=O)(N3C(Cc1ccccc1)CN(c2ccc(C#N)cc2C3)Cc4ncnc4)c5sccc5 -BMV SMILES_CANONICAL CACTVS 3.341 O=[S](=O)(N1Cc2cc(ccc2N(C[C@H]1Cc3ccccc3)Cc4c[nH]cn4)C#N)c5sccc5 -BMV SMILES CACTVS 3.341 O=[S](=O)(N1Cc2cc(ccc2N(C[CH]1Cc3ccccc3)Cc4c[nH]cn4)C#N)c5sccc5 -BMV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C[C@@H]2CN(c3ccc(cc3C[N@]2S(=O)(=O)c4cccs4)C#N)Cc5c[nH]cn5 -BMV SMILES "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC2CN(c3ccc(cc3CN2S(=O)(=O)c4cccs4)C#N)Cc5c[nH]cn5 -BMV InChI InChI 1.03 InChI=1S/C25H23N5O2S2/c26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22/h1-11,14,18,23H,12,15-17H2,(H,27,28)/t23-/m1/s1 -BMV InChIKey InChI 1.03 OLCWFLWEHWLBTO-HSZRJFAPSA-N +BMV SMILES ACDLabs 10.04 "O=S(=O)(N3C(Cc1ccccc1)CN(c2ccc(C#N)cc2C3)Cc4ncnc4)c5sccc5" +BMV SMILES_CANONICAL CACTVS 3.341 "O=[S](=O)(N1Cc2cc(ccc2N(C[C@H]1Cc3ccccc3)Cc4c[nH]cn4)C#N)c5sccc5" +BMV SMILES CACTVS 3.341 "O=[S](=O)(N1Cc2cc(ccc2N(C[CH]1Cc3ccccc3)Cc4c[nH]cn4)C#N)c5sccc5" +BMV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C[C@@H]2CN(c3ccc(cc3C[N@]2S(=O)(=O)c4cccs4)C#N)Cc5c[nH]cn5" +BMV SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC2CN(c3ccc(cc3CN2S(=O)(=O)c4cccs4)C#N)Cc5c[nH]cn5" +BMV InChI InChI 1.03 "InChI=1S/C25H23N5O2S2/c26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22/h1-11,14,18,23H,12,15-17H2,(H,27,28)/t23-/m1/s1" +BMV InChIKey InChI 1.03 OLCWFLWEHWLBTO-HSZRJFAPSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -BMV acedrg 243 "dictionary generator" -BMV acedrg_database 11 "data source" -BMV rdkit 2017.03.2 "Chemoinformatics tool" -BMV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BMV acedrg 326 "dictionary generator" +BMV acedrg_database 12 "data source" +BMV rdkit 2023.03.3 "Chemoinformatics tool" +BMV servalcat 0.4.120 'optimization tool' diff --git a/b/BNE.cif b/b/BNE.cif index b6db51d11..5f8e0ab77 100644 --- a/b/BNE.cif +++ b/b/BNE.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,168 +7,243 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BNE BNE 2-[3-(3-ETHYL-1-METHYL-2-OXO-AZEPAN-3-YL)-PHENOXY]-4-[1-AMINO-1-(1-METHYL-1H-IMIDIZOL-5-YL)-ETHYL]-BENZONITRILE NON-POLYMER 68 35 . -# +BNE BNE "2-[3-(3-ETHYL-1-METHYL-2-OXO-AZEPAN-3-YL)-PHENOXY]-4-[1-AMINO-1-(1-METHYL-1H-IMIDIZOL-5-YL)-ETHYL]-BENZONITRILE" NON-POLYMER 68 35 . + data_comp_BNE -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BNE C1 C CT 0 14.296 135.458 -4.759 -BNE C2 C CR6 0 14.363 134.009 -4.213 -BNE C3 C C 0 15.683 136.188 -4.817 -BNE C4 C CH2 0 13.665 135.546 -6.177 -BNE C5 C CH2 0 13.311 136.218 -3.829 -BNE C6 C CR16 0 15.442 133.561 -3.439 -BNE C7 C CR16 0 13.308 133.115 -4.424 -BNE N8 N N 0 16.723 135.679 -5.524 -BNE O9 O O 0 15.822 137.277 -4.252 -BNE C10 C CH2 0 14.224 134.648 -7.279 -BNE C11 C CH3 0 13.634 136.242 -2.339 -BNE C12 C CR6 0 15.477 132.262 -2.950 -BNE C13 C CR16 0 13.349 131.822 -3.930 -BNE C14 C CH2 0 16.642 134.622 -6.553 -BNE C15 C CH3 0 18.063 136.193 -5.231 -BNE C16 C CH2 0 15.650 134.941 -7.659 -BNE O17 O O2 0 16.515 131.725 -2.186 -BNE C18 C CR16 0 14.433 131.389 -3.186 -BNE C19 C CR6 0 17.790 132.291 -2.203 -BNE C20 C CR6 0 18.692 132.036 -3.255 -BNE C21 C CR16 0 18.172 133.115 -1.146 -BNE C22 C CR16 0 19.956 132.624 -3.220 -BNE C23 C CSP 0 18.317 131.184 -4.351 -BNE C24 C CR6 0 19.440 133.706 -1.112 -BNE C25 C CR16 0 20.319 133.445 -2.163 -BNE N26 N NSP 0 18.004 130.541 -5.251 -BNE C27 C CT 0 19.839 134.620 0.072 -BNE C28 C CR5 0 19.603 133.942 1.417 -BNE C29 C CH3 0 18.942 135.867 -0.047 -BNE N30 N NT2 0 21.226 135.115 0.000 -BNE N31 N NT 0 20.142 132.671 1.777 -BNE C32 C CR15 0 18.895 134.346 2.514 -BNE C33 C CR15 0 19.705 132.428 3.046 -BNE C34 C CH3 0 20.985 131.764 1.000 -BNE NZ N NRD5 0 18.960 133.402 3.521 -BNE H41 H H 0 13.745 136.477 -6.479 -BNE H42 H H 0 12.705 135.359 -6.101 -BNE H51 H H 0 12.418 135.813 -3.934 -BNE H52 H H 0 13.237 137.148 -4.149 -BNE H61 H H 0 16.163 134.143 -3.266 -BNE H71 H H 0 12.561 133.387 -4.930 -BNE H101 H H 0 13.664 134.753 -8.077 -BNE H102 H H 0 14.159 133.712 -7.000 -BNE H111 H H 0 13.385 137.106 -1.967 -BNE H112 H H 0 14.583 136.094 -2.188 -BNE H113 H H 0 13.129 135.545 -1.886 -BNE H131 H H 0 12.635 131.233 -4.098 -BNE H141 H H 0 16.388 133.775 -6.131 -BNE H142 H H 0 17.523 134.489 -6.962 -BNE H151 H H 0 18.740 135.631 -5.639 -BNE H152 H H 0 18.206 136.208 -4.270 -BNE H153 H H 0 18.147 137.096 -5.581 -BNE H161 H H 0 15.729 135.891 -7.892 -BNE H162 H H 0 15.882 134.416 -8.454 -BNE H181 H H 0 14.458 130.510 -2.847 -BNE H211 H H 0 17.563 133.284 -0.443 -BNE H221 H H 0 20.566 132.461 -3.919 -BNE H251 H H 0 21.177 133.831 -2.160 -BNE H291 H H 0 19.042 136.258 -0.932 -BNE H292 H H 0 19.204 136.520 0.625 -BNE H293 H H 0 18.012 135.618 0.094 -BNE H301 H H 0 21.827 134.467 0.046 -BNE H302 H H 0 21.415 135.686 0.654 -BNE H321 H H 0 18.419 135.155 2.587 -BNE H331 H H 0 19.920 131.646 3.521 -BNE H341 H H 0 21.307 131.053 1.575 -BNE H342 H H 0 21.739 132.251 0.639 -BNE H343 H H 0 20.468 131.383 0.275 +BNE C1 C1 C CT 0 14.159 135.383 -4.936 +BNE C2 C2 C CR6 0 14.262 133.982 -4.263 +BNE C3 C3 C C 0 15.538 136.175 -5.096 +BNE C4 C4 C CH2 0 13.586 135.379 -6.400 +BNE C5 C5 C CH2 0 13.140 136.220 -4.080 +BNE C6 C6 C CR16 0 15.374 133.634 -3.461 +BNE C7 C7 C CR16 0 13.260 133.009 -4.341 +BNE N8 N8 N NH0 0 16.648 135.714 -5.755 +BNE O9 O9 O O 0 15.619 137.337 -4.686 +BNE C10 C10 C CH2 0 14.201 134.460 -7.460 +BNE C11 C11 C CH3 0 13.402 136.373 -2.571 +BNE C12 C12 C CR6 0 15.467 132.405 -2.826 +BNE C13 C13 C CR16 0 13.366 131.782 -3.715 +BNE C14 C14 C CH2 0 16.653 134.568 -6.701 +BNE C15 C15 C CH3 0 17.988 136.338 -5.538 +BNE C16 C16 C CH2 0 15.655 134.719 -7.846 +BNE O17 O17 O O 0 16.574 132.065 -2.041 +BNE C18 C18 C CR16 0 14.470 131.470 -2.951 +BNE C19 C19 C CR6 0 17.867 132.590 -2.135 +BNE C20 C20 C CR6 0 18.583 132.672 -3.327 +BNE C21 C21 C CR16 0 18.323 133.264 -1.010 +BNE C22 C22 C CR16 0 19.842 133.277 -3.322 +BNE C23 C23 C CSP 0 18.125 131.992 -4.503 +BNE C24 C24 C CR6 0 19.582 133.907 -0.996 +BNE C25 C25 C CR16 0 20.318 133.898 -2.183 +BNE N26 N26 N NSP 0 17.765 131.441 -5.438 +BNE C27 C27 C CT 0 20.075 134.609 0.303 +BNE C28 C28 C CR5 0 19.730 133.818 1.567 +BNE C29 C29 C CH3 0 19.427 136.011 0.304 +BNE N30 N30 N N32 0 21.546 134.838 0.283 +BNE N31 N31 N NH0 0 20.182 132.548 1.885 +BNE C32 C32 C CR15 0 18.914 134.163 2.650 +BNE C33 C33 C CR15 0 19.646 132.209 3.081 +BNE C34 C34 C CH3 0 21.071 131.679 1.121 +BNE NZ NZ N N20 0 18.878 133.149 3.579 +BNE H41 H41 H H 0 13.634 136.297 -6.746 +BNE H42 H42 H H 0 12.633 135.149 -6.351 +BNE H51 H51 H H 0 12.254 135.811 -4.177 +BNE H52 H52 H H 0 13.079 137.120 -4.464 +BNE H61 H61 H H 0 16.069 134.261 -3.350 +BNE H71 H71 H H 0 12.491 133.188 -4.858 +BNE H101 H101 H H 0 13.656 134.523 -8.274 +BNE H102 H102 H H 0 14.127 133.531 -7.149 +BNE H111 H111 H H 0 12.810 137.057 -2.205 +BNE H112 H112 H H 0 14.330 136.633 -2.423 +BNE H113 H113 H H 0 13.227 135.525 -2.119 +BNE H131 H131 H H 0 12.675 131.151 -3.808 +BNE H141 H141 H H 0 16.449 133.751 -6.207 +BNE H142 H142 H H 0 17.544 134.458 -7.084 +BNE H151 H151 H H 0 17.967 136.936 -4.772 +BNE H152 H152 H H 0 18.240 136.844 -6.331 +BNE H153 H153 H H 0 18.654 135.645 -5.374 +BNE H161 H161 H H 0 15.725 135.630 -8.208 +BNE H162 H162 H H 0 15.903 134.098 -8.564 +BNE H181 H181 H H 0 14.537 130.631 -2.522 +BNE H211 H211 H H 0 17.794 133.261 -0.228 +BNE H221 H221 H H 0 20.359 133.278 -4.110 +BNE H251 H251 H H 0 21.160 134.318 -2.217 +BNE H291 H291 H H 0 19.737 136.509 1.082 +BNE H292 H292 H H 0 18.458 135.921 0.343 +BNE H293 H293 H H 0 19.679 136.486 -0.508 +BNE H301 H301 H H 0 21.887 135.400 -0.308 +BNE H302 H302 H H 0 21.923 135.008 1.063 +BNE H321 H321 H H 0 18.451 134.962 2.751 +BNE H331 H331 H H 0 19.815 131.375 3.509 +BNE H341 H341 H H 0 21.397 130.962 1.691 +BNE H342 H342 H H 0 21.829 132.191 0.795 +BNE H343 H343 H H 0 20.586 131.301 0.368 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BNE C1 C(C[6a]C[6a]2)(CCHH)2(CNO) +BNE C2 C[6a](C[6a]C[6a]H)2(CC3){1|C<3>,1|H<1>,1|O<2>} +BNE C3 C(CC[6a]CC)(NCC)(O) +BNE C4 C(CC[6a]CC)(CCHH)(H)2 +BNE C5 C(CC[6a]CC)(CH3)(H)2 +BNE C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +BNE C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BNE N8 N(CCHH)(CH3)(CCO) +BNE O9 O(CCN) +BNE C10 C(CCHH)2(H)2 +BNE C11 C(CCHH)(H)3 +BNE C12 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,1|C<4>,1|H<1>} +BNE C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|O<2>} +BNE C14 C(CCHH)(NCC)(H)2 +BNE C15 C(NCC)(H)3 +BNE C16 C(CCHH)(CHHN)(H)2 +BNE O17 O(C[6a]C[6a]2)2 +BNE C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +BNE C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC[6a]){1|C<3>,1|C<4>,1|H<1>} +BNE C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN){1|C<3>,2|H<1>} +BNE C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +BNE C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|O<2>} +BNE C23 C(C[6a]C[6a]2)(N) +BNE C24 C[6a](C[6a]C[6a]H)2(CC[5a]CN){1|C<3>,1|H<1>,1|O<2>} +BNE C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +BNE N26 N(CC[6a]) +BNE C27 C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CH3)(NHH) +BNE C28 C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CC[6a]CN){1|H<1>} +BNE C29 C(CC[5a]C[6a]N)(H)3 +BNE N30 N(CC[5a]C[6a]C)(H)2 +BNE N31 N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){1|H<1>} +BNE C32 C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +BNE C33 C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +BNE C34 C(N[5a]C[5a]2)(H)3 +BNE NZ N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|C<4>} +BNE H41 H(CCCH) +BNE H42 H(CCCH) +BNE H51 H(CCCH) +BNE H52 H(CCCH) +BNE H61 H(C[6a]C[6a]2) +BNE H71 H(C[6a]C[6a]2) +BNE H101 H(CCCH) +BNE H102 H(CCCH) +BNE H111 H(CCHH) +BNE H112 H(CCHH) +BNE H113 H(CCHH) +BNE H131 H(C[6a]C[6a]2) +BNE H141 H(CCHN) +BNE H142 H(CCHN) +BNE H151 H(CHHN) +BNE H152 H(CHHN) +BNE H153 H(CHHN) +BNE H161 H(CCCH) +BNE H162 H(CCCH) +BNE H181 H(C[6a]C[6a]2) +BNE H211 H(C[6a]C[6a]2) +BNE H221 H(C[6a]C[6a]2) +BNE H251 H(C[6a]C[6a]2) +BNE H291 H(CCHH) +BNE H292 H(CCHH) +BNE H293 H(CCHH) +BNE H301 H(NCH) +BNE H302 H(NCH) +BNE H321 H(C[5a]C[5a]N[5a]) +BNE H331 H(C[5a]N[5a]2) +BNE H341 H(CN[5a]HH) +BNE H342 H(CN[5a]HH) +BNE H343 H(CN[5a]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BNE C1 C2 SINGLE n 1.537 0.0100 1.537 0.0100 -BNE C1 C3 SINGLE n 1.527 0.0177 1.527 0.0177 -BNE C1 C4 SINGLE n 1.546 0.0100 1.546 0.0100 -BNE C1 C5 SINGLE n 1.546 0.0100 1.546 0.0100 -BNE C2 C6 DOUBLE y 1.392 0.0100 1.392 0.0100 -BNE C2 C7 SINGLE y 1.392 0.0100 1.392 0.0100 -BNE C3 N8 SINGLE n 1.345 0.0100 1.345 0.0100 -BNE C3 O9 DOUBLE n 1.232 0.0104 1.232 0.0104 -BNE C4 C10 SINGLE n 1.524 0.0122 1.524 0.0122 -BNE C5 C11 SINGLE n 1.513 0.0184 1.513 0.0184 -BNE C6 C12 SINGLE y 1.381 0.0100 1.381 0.0100 -BNE C7 C13 DOUBLE y 1.382 0.0119 1.382 0.0119 -BNE N8 C14 SINGLE n 1.471 0.0100 1.471 0.0100 -BNE N8 C15 SINGLE n 1.458 0.0101 1.458 0.0101 -BNE C10 C16 SINGLE n 1.514 0.0200 1.514 0.0200 -BNE C12 O17 SINGLE n 1.391 0.0100 1.391 0.0100 -BNE C12 C18 DOUBLE y 1.378 0.0100 1.378 0.0100 -BNE C13 C18 SINGLE y 1.382 0.0111 1.382 0.0111 -BNE C14 C16 SINGLE n 1.522 0.0104 1.522 0.0104 -BNE O17 C19 SINGLE n 1.391 0.0127 1.391 0.0127 -BNE C19 C20 DOUBLE y 1.402 0.0131 1.402 0.0131 -BNE C19 C21 SINGLE y 1.388 0.0123 1.388 0.0123 -BNE C20 C22 SINGLE y 1.392 0.0100 1.392 0.0100 -BNE C20 C23 SINGLE n 1.438 0.0100 1.438 0.0100 -BNE C21 C24 DOUBLE y 1.392 0.0100 1.392 0.0100 -BNE C22 C25 DOUBLE y 1.383 0.0100 1.383 0.0100 -BNE C23 N26 TRIPLE n 1.149 0.0200 1.149 0.0200 -BNE C24 C25 SINGLE y 1.387 0.0100 1.387 0.0100 -BNE C24 C27 SINGLE n 1.540 0.0100 1.540 0.0100 -BNE C27 C28 SINGLE n 1.518 0.0100 1.518 0.0100 -BNE C27 C29 SINGLE n 1.538 0.0100 1.538 0.0100 -BNE C27 N30 SINGLE n 1.467 0.0200 1.467 0.0200 -BNE C28 N31 SINGLE y 1.425 0.0100 1.425 0.0100 -BNE C28 C32 DOUBLE y 1.363 0.0119 1.363 0.0119 -BNE N31 C33 SINGLE y 1.368 0.0147 1.368 0.0147 -BNE N31 C34 SINGLE n 1.461 0.0100 1.461 0.0100 -BNE C32 NZ SINGLE y 1.379 0.0100 1.379 0.0100 -BNE C33 NZ DOUBLE y 1.314 0.0110 1.314 0.0110 -BNE C4 H41 SINGLE n 1.089 0.0100 0.982 0.0155 -BNE C4 H42 SINGLE n 1.089 0.0100 0.982 0.0155 -BNE C5 H51 SINGLE n 1.089 0.0100 0.986 0.0200 -BNE C5 H52 SINGLE n 1.089 0.0100 0.986 0.0200 -BNE C6 H61 SINGLE n 1.082 0.0130 0.945 0.0164 -BNE C7 H71 SINGLE n 1.082 0.0130 0.944 0.0174 -BNE C10 H101 SINGLE n 1.089 0.0100 0.981 0.0163 -BNE C10 H102 SINGLE n 1.089 0.0100 0.981 0.0163 -BNE C11 H111 SINGLE n 1.089 0.0100 0.973 0.0157 -BNE C11 H112 SINGLE n 1.089 0.0100 0.973 0.0157 -BNE C11 H113 SINGLE n 1.089 0.0100 0.973 0.0157 -BNE C13 H131 SINGLE n 1.082 0.0130 0.941 0.0152 -BNE C14 H141 SINGLE n 1.089 0.0100 0.981 0.0152 -BNE C14 H142 SINGLE n 1.089 0.0100 0.981 0.0152 -BNE C15 H151 SINGLE n 1.089 0.0100 0.971 0.0181 -BNE C15 H152 SINGLE n 1.089 0.0100 0.971 0.0181 -BNE C15 H153 SINGLE n 1.089 0.0100 0.971 0.0181 -BNE C16 H161 SINGLE n 1.089 0.0100 0.981 0.0160 -BNE C16 H162 SINGLE n 1.089 0.0100 0.981 0.0160 -BNE C18 H181 SINGLE n 1.082 0.0130 0.942 0.0163 -BNE C21 H211 SINGLE n 1.082 0.0130 0.945 0.0164 -BNE C22 H221 SINGLE n 1.082 0.0130 0.942 0.0136 -BNE C25 H251 SINGLE n 1.082 0.0130 0.943 0.0173 -BNE C29 H291 SINGLE n 1.089 0.0100 0.973 0.0160 -BNE C29 H292 SINGLE n 1.089 0.0100 0.973 0.0160 -BNE C29 H293 SINGLE n 1.089 0.0100 0.973 0.0160 -BNE N30 H301 SINGLE n 1.036 0.0160 0.888 0.0200 -BNE N30 H302 SINGLE n 1.036 0.0160 0.888 0.0200 -BNE C32 H321 SINGLE n 1.082 0.0130 0.942 0.0176 -BNE C33 H331 SINGLE n 1.082 0.0130 0.941 0.0173 -BNE C34 H341 SINGLE n 1.089 0.0100 0.969 0.0162 -BNE C34 H342 SINGLE n 1.089 0.0100 0.969 0.0162 -BNE C34 H343 SINGLE n 1.089 0.0100 0.969 0.0162 +BNE C1 C2 SINGLE n 1.537 0.0100 1.537 0.0100 +BNE C1 C3 SINGLE n 1.527 0.0178 1.527 0.0178 +BNE C1 C4 SINGLE n 1.554 0.0100 1.554 0.0100 +BNE C1 C5 SINGLE n 1.553 0.0100 1.553 0.0100 +BNE C2 C6 DOUBLE y 1.392 0.0195 1.392 0.0195 +BNE C2 C7 SINGLE y 1.391 0.0100 1.391 0.0100 +BNE C3 N8 SINGLE n 1.350 0.0100 1.350 0.0100 +BNE C3 O9 DOUBLE n 1.230 0.0105 1.230 0.0105 +BNE C4 C10 SINGLE n 1.525 0.0117 1.525 0.0117 +BNE C5 C11 SINGLE n 1.518 0.0200 1.518 0.0200 +BNE C6 C12 SINGLE y 1.383 0.0100 1.383 0.0100 +BNE C7 C13 DOUBLE y 1.381 0.0119 1.381 0.0119 +BNE N8 C14 SINGLE n 1.469 0.0125 1.469 0.0125 +BNE N8 C15 SINGLE n 1.450 0.0200 1.450 0.0200 +BNE C10 C16 SINGLE n 1.525 0.0102 1.525 0.0102 +BNE C12 O17 SINGLE n 1.392 0.0100 1.392 0.0100 +BNE C12 C18 DOUBLE y 1.375 0.0100 1.375 0.0100 +BNE C13 C18 SINGLE y 1.381 0.0113 1.381 0.0113 +BNE C14 C16 SINGLE n 1.524 0.0118 1.524 0.0118 +BNE O17 C19 SINGLE n 1.387 0.0139 1.387 0.0139 +BNE C19 C20 DOUBLE y 1.390 0.0100 1.390 0.0100 +BNE C19 C21 SINGLE y 1.388 0.0117 1.388 0.0117 +BNE C20 C22 SINGLE y 1.399 0.0100 1.399 0.0100 +BNE C20 C23 SINGLE n 1.433 0.0100 1.433 0.0100 +BNE C21 C24 DOUBLE y 1.391 0.0192 1.391 0.0192 +BNE C22 C25 DOUBLE y 1.382 0.0101 1.382 0.0101 +BNE C23 N26 TRIPLE n 1.143 0.0104 1.143 0.0104 +BNE C24 C25 SINGLE y 1.391 0.0100 1.391 0.0100 +BNE C24 C27 SINGLE n 1.539 0.0108 1.539 0.0108 +BNE C27 C28 SINGLE n 1.518 0.0100 1.518 0.0100 +BNE C27 C29 SINGLE n 1.538 0.0100 1.538 0.0100 +BNE C27 N30 SINGLE n 1.464 0.0200 1.464 0.0200 +BNE C28 N31 SINGLE y 1.377 0.0109 1.377 0.0109 +BNE C28 C32 DOUBLE y 1.380 0.0200 1.380 0.0200 +BNE N31 C33 SINGLE y 1.353 0.0100 1.353 0.0100 +BNE N31 C34 SINGLE n 1.456 0.0100 1.456 0.0100 +BNE C32 NZ SINGLE y 1.377 0.0100 1.377 0.0100 +BNE C33 NZ DOUBLE y 1.314 0.0100 1.314 0.0100 +BNE C4 H41 SINGLE n 1.092 0.0100 0.981 0.0129 +BNE C4 H42 SINGLE n 1.092 0.0100 0.981 0.0129 +BNE C5 H51 SINGLE n 1.092 0.0100 0.979 0.0144 +BNE C5 H52 SINGLE n 1.092 0.0100 0.979 0.0144 +BNE C6 H61 SINGLE n 1.085 0.0150 0.945 0.0144 +BNE C7 H71 SINGLE n 1.085 0.0150 0.944 0.0143 +BNE C10 H101 SINGLE n 1.092 0.0100 0.982 0.0163 +BNE C10 H102 SINGLE n 1.092 0.0100 0.982 0.0163 +BNE C11 H111 SINGLE n 1.092 0.0100 0.976 0.0140 +BNE C11 H112 SINGLE n 1.092 0.0100 0.976 0.0140 +BNE C11 H113 SINGLE n 1.092 0.0100 0.976 0.0140 +BNE C13 H131 SINGLE n 1.085 0.0150 0.941 0.0129 +BNE C14 H141 SINGLE n 1.092 0.0100 0.976 0.0101 +BNE C14 H142 SINGLE n 1.092 0.0100 0.976 0.0101 +BNE C15 H151 SINGLE n 1.092 0.0100 0.973 0.0189 +BNE C15 H152 SINGLE n 1.092 0.0100 0.973 0.0189 +BNE C15 H153 SINGLE n 1.092 0.0100 0.973 0.0189 +BNE C16 H161 SINGLE n 1.092 0.0100 0.982 0.0161 +BNE C16 H162 SINGLE n 1.092 0.0100 0.982 0.0161 +BNE C18 H181 SINGLE n 1.085 0.0150 0.945 0.0200 +BNE C21 H211 SINGLE n 1.085 0.0150 0.945 0.0144 +BNE C22 H221 SINGLE n 1.085 0.0150 0.942 0.0131 +BNE C25 H251 SINGLE n 1.085 0.0150 0.944 0.0143 +BNE C29 H291 SINGLE n 1.092 0.0100 0.974 0.0130 +BNE C29 H292 SINGLE n 1.092 0.0100 0.974 0.0130 +BNE C29 H293 SINGLE n 1.092 0.0100 0.974 0.0130 +BNE N30 H301 SINGLE n 1.018 0.0520 0.881 0.0200 +BNE N30 H302 SINGLE n 1.018 0.0520 0.881 0.0200 +BNE C32 H321 SINGLE n 1.085 0.0150 0.929 0.0143 +BNE C33 H331 SINGLE n 1.085 0.0150 0.953 0.0200 +BNE C34 H341 SINGLE n 1.092 0.0100 0.972 0.0165 +BNE C34 H342 SINGLE n 1.092 0.0100 0.972 0.0165 +BNE C34 H343 SINGLE n 1.092 0.0100 0.972 0.0165 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -177,132 +251,133 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BNE C2 C1 C3 110.330 2.06 -BNE C2 C1 C4 109.912 1.90 -BNE C2 C1 C5 109.912 1.90 -BNE C3 C1 C4 111.511 2.91 -BNE C3 C1 C5 111.511 2.91 -BNE C4 C1 C5 111.094 2.85 -BNE C1 C2 C6 120.705 1.70 -BNE C1 C2 C7 120.705 1.70 -BNE C6 C2 C7 118.589 1.50 -BNE C1 C3 N8 116.904 1.98 -BNE C1 C3 O9 120.674 1.50 -BNE N8 C3 O9 122.422 2.26 -BNE C1 C4 C10 111.094 2.85 -BNE C1 C4 H41 108.269 1.50 -BNE C1 C4 H42 108.269 1.50 -BNE C10 C4 H41 108.801 1.50 -BNE C10 C4 H42 108.801 1.50 -BNE H41 C4 H42 107.445 1.50 -BNE C1 C5 C11 111.094 2.85 -BNE C1 C5 H51 108.269 1.50 -BNE C1 C5 H52 108.269 1.50 -BNE C11 C5 H51 108.580 1.50 -BNE C11 C5 H52 108.580 1.50 -BNE H51 C5 H52 107.057 1.50 -BNE C2 C6 C12 120.234 1.50 -BNE C2 C6 H61 119.684 1.50 -BNE C12 C6 H61 120.082 1.50 -BNE C2 C7 C13 121.210 1.50 -BNE C2 C7 H71 119.195 1.50 -BNE C13 C7 H71 119.595 1.50 -BNE C3 N8 C14 121.728 3.00 -BNE C3 N8 C15 121.441 3.00 -BNE C14 N8 C15 116.831 1.50 -BNE C4 C10 C16 114.183 2.57 -BNE C4 C10 H101 108.801 1.50 -BNE C4 C10 H102 108.801 1.50 -BNE C16 C10 H101 108.806 1.50 -BNE C16 C10 H102 108.806 1.50 -BNE H101 C10 H102 107.646 1.50 -BNE C5 C11 H111 110.150 1.88 -BNE C5 C11 H112 110.150 1.88 -BNE C5 C11 H113 110.150 1.88 -BNE H111 C11 H112 109.380 1.50 -BNE H111 C11 H113 109.380 1.50 -BNE H112 C11 H113 109.380 1.50 -BNE C6 C12 O17 119.062 3.00 -BNE C6 C12 C18 120.890 1.50 -BNE O17 C12 C18 120.048 3.00 -BNE C7 C13 C18 120.349 1.50 -BNE C7 C13 H131 119.964 1.50 -BNE C18 C13 H131 119.686 1.50 -BNE N8 C14 C16 113.303 1.62 -BNE N8 C14 H141 108.976 1.50 -BNE N8 C14 H142 108.976 1.50 -BNE C16 C14 H141 108.873 1.50 -BNE C16 C14 H142 108.873 1.50 -BNE H141 C14 H142 107.673 1.50 -BNE N8 C15 H151 109.634 1.50 -BNE N8 C15 H152 109.634 1.50 -BNE N8 C15 H153 109.634 1.50 -BNE H151 C15 H152 109.408 1.50 -BNE H151 C15 H153 109.408 1.50 -BNE H152 C15 H153 109.408 1.50 -BNE C10 C16 C14 114.202 2.06 -BNE C10 C16 H161 109.041 1.50 -BNE C10 C16 H162 109.041 1.50 -BNE C14 C16 H161 108.945 1.50 -BNE C14 C16 H162 108.945 1.50 -BNE H161 C16 H162 107.927 1.57 -BNE C12 O17 C19 118.432 1.52 -BNE C12 C18 C13 118.727 1.50 -BNE C12 C18 H181 120.708 1.50 -BNE C13 C18 H181 120.565 1.50 -BNE O17 C19 C20 119.700 2.02 -BNE O17 C19 C21 120.409 3.00 -BNE C20 C19 C21 119.892 1.50 -BNE C19 C20 C22 119.531 1.50 -BNE C19 C20 C23 119.911 1.50 -BNE C22 C20 C23 120.558 1.50 -BNE C19 C21 C24 120.507 1.50 -BNE C19 C21 H211 120.111 1.50 -BNE C24 C21 H211 119.382 1.50 -BNE C20 C22 C25 120.168 1.50 -BNE C20 C22 H221 119.796 1.50 -BNE C25 C22 H221 120.035 1.50 -BNE C20 C23 N26 177.968 1.50 -BNE C21 C24 C25 118.862 1.50 -BNE C21 C24 C27 120.569 1.91 -BNE C25 C24 C27 120.569 1.91 -BNE C22 C25 C24 121.040 1.50 -BNE C22 C25 H251 119.634 1.50 -BNE C24 C25 H251 119.326 1.50 -BNE C24 C27 C28 111.894 2.22 -BNE C24 C27 C29 111.058 3.00 -BNE C24 C27 N30 112.424 2.20 -BNE C28 C27 C29 110.133 1.54 -BNE C28 C27 N30 112.622 2.07 -BNE C29 C27 N30 111.883 2.59 -BNE C27 C28 N31 122.412 1.62 -BNE C27 C28 C32 129.383 3.00 -BNE N31 C28 C32 108.205 2.05 -BNE C27 C29 H291 109.467 1.50 -BNE C27 C29 H292 109.467 1.50 -BNE C27 C29 H293 109.467 1.50 -BNE H291 C29 H292 109.399 1.50 -BNE H291 C29 H293 109.399 1.50 -BNE H292 C29 H293 109.399 1.50 -BNE C27 N30 H301 111.861 3.00 -BNE C27 N30 H302 111.861 3.00 -BNE H301 N30 H302 107.163 3.00 -BNE C28 N31 C33 108.641 1.96 -BNE C28 N31 C34 123.852 2.56 -BNE C33 N31 C34 124.795 3.00 -BNE C28 C32 NZ 110.592 1.50 -BNE C28 C32 H321 125.213 1.50 -BNE NZ C32 H321 124.195 2.11 -BNE N31 C33 NZ 113.063 1.50 -BNE N31 C33 H331 122.850 1.68 -BNE NZ C33 H331 124.087 1.50 -BNE N31 C34 H341 109.303 1.50 -BNE N31 C34 H342 109.303 1.50 -BNE N31 C34 H343 109.303 1.50 -BNE H341 C34 H342 109.448 1.52 -BNE H341 C34 H343 109.448 1.52 -BNE H342 C34 H343 109.448 1.52 -BNE C32 NZ C33 104.800 1.50 +BNE C2 C1 C3 109.576 3.00 +BNE C2 C1 C4 110.199 2.77 +BNE C2 C1 C5 110.199 2.77 +BNE C3 C1 C4 107.729 3.00 +BNE C3 C1 C5 107.729 3.00 +BNE C4 C1 C5 110.837 3.00 +BNE C1 C2 C6 121.157 2.61 +BNE C1 C2 C7 121.157 2.61 +BNE C6 C2 C7 117.685 2.57 +BNE C1 C3 N8 116.666 3.00 +BNE C1 C3 O9 121.212 1.55 +BNE N8 C3 O9 122.122 3.00 +BNE C1 C4 C10 110.837 3.00 +BNE C1 C4 H41 108.235 1.50 +BNE C1 C4 H42 108.235 1.50 +BNE C10 C4 H41 108.202 1.50 +BNE C10 C4 H42 108.202 1.50 +BNE H41 C4 H42 107.433 1.50 +BNE C1 C5 C11 115.033 1.50 +BNE C1 C5 H51 108.235 1.50 +BNE C1 C5 H52 108.235 1.50 +BNE C11 C5 H51 108.487 1.50 +BNE C11 C5 H52 108.487 1.50 +BNE H51 C5 H52 107.549 1.50 +BNE C2 C6 C12 120.343 1.50 +BNE C2 C6 H61 119.538 1.50 +BNE C12 C6 H61 120.119 1.50 +BNE C2 C7 C13 121.507 1.50 +BNE C2 C7 H71 119.005 1.50 +BNE C13 C7 H71 119.488 1.50 +BNE C3 N8 C14 121.585 3.00 +BNE C3 N8 C15 121.513 3.00 +BNE C14 N8 C15 116.901 1.50 +BNE C4 C10 C16 114.412 3.00 +BNE C4 C10 H101 109.117 1.50 +BNE C4 C10 H102 109.117 1.50 +BNE C16 C10 H101 108.819 1.50 +BNE C16 C10 H102 108.819 1.50 +BNE H101 C10 H102 107.566 1.82 +BNE C5 C11 H111 109.537 1.50 +BNE C5 C11 H112 109.537 1.50 +BNE C5 C11 H113 109.537 1.50 +BNE H111 C11 H112 109.381 1.50 +BNE H111 C11 H113 109.381 1.50 +BNE H112 C11 H113 109.381 1.50 +BNE C6 C12 O17 119.257 3.00 +BNE C6 C12 C18 121.154 1.50 +BNE O17 C12 C18 119.589 3.00 +BNE C7 C13 C18 120.580 1.50 +BNE C7 C13 H131 119.850 1.50 +BNE C18 C13 H131 119.570 1.50 +BNE N8 C14 C16 113.115 2.60 +BNE N8 C14 H141 109.004 1.50 +BNE N8 C14 H142 109.004 1.50 +BNE C16 C14 H141 108.929 1.50 +BNE C16 C14 H142 108.929 1.50 +BNE H141 C14 H142 107.637 1.50 +BNE N8 C15 H151 109.583 1.50 +BNE N8 C15 H152 109.583 1.50 +BNE N8 C15 H153 109.583 1.50 +BNE H151 C15 H152 109.430 1.62 +BNE H151 C15 H153 109.430 1.62 +BNE H152 C15 H153 109.430 1.62 +BNE C10 C16 C14 114.144 3.00 +BNE C10 C16 H161 108.993 1.92 +BNE C10 C16 H162 108.993 1.92 +BNE C14 C16 H161 109.022 1.50 +BNE C14 C16 H162 109.022 1.50 +BNE H161 C16 H162 107.958 2.23 +BNE C12 O17 C19 118.589 2.42 +BNE C12 C18 C13 118.730 1.50 +BNE C12 C18 H181 120.664 1.50 +BNE C13 C18 H181 120.606 1.50 +BNE O17 C19 C20 118.892 2.11 +BNE O17 C19 C21 121.177 3.00 +BNE C20 C19 C21 119.931 1.50 +BNE C19 C20 C22 119.715 1.50 +BNE C19 C20 C23 119.569 1.50 +BNE C22 C20 C23 120.717 1.50 +BNE C19 C21 C24 120.382 1.50 +BNE C19 C21 H211 120.036 1.50 +BNE C24 C21 H211 119.583 1.50 +BNE C20 C22 C25 120.219 1.50 +BNE C20 C22 H221 119.686 2.11 +BNE C25 C22 H221 120.094 1.50 +BNE C20 C23 N26 180.000 3.00 +BNE C21 C24 C25 118.830 1.50 +BNE C21 C24 C27 120.585 3.00 +BNE C25 C24 C27 120.585 3.00 +BNE C22 C25 C24 120.924 1.50 +BNE C22 C25 H251 119.480 1.50 +BNE C24 C25 H251 119.596 1.50 +BNE C24 C27 C28 110.980 1.50 +BNE C24 C27 C29 110.100 3.00 +BNE C24 C27 N30 108.997 1.50 +BNE C28 C27 C29 110.447 1.78 +BNE C28 C27 N30 112.128 3.00 +BNE C29 C27 N30 111.845 3.00 +BNE C27 C28 N31 124.185 3.00 +BNE C27 C28 C32 130.007 3.00 +BNE N31 C28 C32 105.808 1.50 +BNE C27 C29 H291 109.476 1.50 +BNE C27 C29 H292 109.476 1.50 +BNE C27 C29 H293 109.476 1.50 +BNE H291 C29 H292 109.919 3.00 +BNE H291 C29 H293 109.919 3.00 +BNE H292 C29 H293 109.919 3.00 +BNE C27 N30 H301 114.733 3.00 +BNE C27 N30 H302 114.733 3.00 +BNE H301 N30 H302 107.839 3.00 +BNE C28 N31 C33 107.323 1.50 +BNE C28 N31 C34 126.525 1.50 +BNE C33 N31 C34 126.152 2.62 +BNE C28 C32 NZ 109.861 2.34 +BNE C28 C32 H321 125.190 1.50 +BNE NZ C32 H321 124.950 3.00 +BNE N31 C33 NZ 112.345 1.50 +BNE N31 C33 H331 123.215 1.50 +BNE NZ C33 H331 124.440 2.31 +BNE N31 C34 H341 109.456 1.50 +BNE N31 C34 H342 109.456 1.50 +BNE N31 C34 H343 109.456 1.50 +BNE H341 C34 H342 109.457 2.81 +BNE H341 C34 H343 109.457 2.81 +BNE H342 C34 H343 109.457 2.81 +BNE C32 NZ C33 104.663 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -313,42 +388,42 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BNE sp2_sp3_1 C6 C2 C1 C3 150.000 10.0 6 -BNE sp2_sp3_8 N8 C3 C1 C4 120.000 10.0 6 -BNE sp3_sp3_4 C3 C1 C4 C10 60.000 10.0 3 -BNE sp3_sp3_13 C3 C1 C5 C11 60.000 10.0 3 -BNE sp2_sp2_5 C6 C12 O17 C19 180.000 5.0 2 -BNE const_11 O17 C12 C18 C13 180.000 10.0 2 -BNE const_13 C7 C13 C18 C12 0.000 10.0 2 -BNE sp3_sp3_46 N8 C14 C16 C10 180.000 10.0 3 -BNE sp2_sp2_7 C20 C19 O17 C12 180.000 5.0 2 -BNE const_24 O17 C19 C20 C23 0.000 10.0 2 -BNE const_59 O17 C19 C21 C24 180.000 10.0 2 -BNE const_27 C23 C20 C22 C25 180.000 10.0 2 -BNE other_tor_1 N26 C23 C20 C19 90.000 10.0 1 -BNE const_sp2_sp2_3 C1 C2 C6 C12 180.000 5.0 2 -BNE const_55 C1 C2 C7 C13 180.000 10.0 2 -BNE const_38 C19 C21 C24 C27 180.000 10.0 2 -BNE const_29 C20 C22 C25 C24 0.000 10.0 2 -BNE const_35 C27 C24 C25 C22 180.000 10.0 2 -BNE sp2_sp3_26 C21 C24 C27 C29 -90.000 10.0 6 -BNE sp2_sp3_32 N31 C28 C27 C29 -90.000 10.0 6 -BNE sp3_sp3_61 N30 C27 C29 H291 -60.000 10.0 3 -BNE sp3_sp3_68 C29 C27 N30 H301 -60.000 10.0 3 -BNE const_44 C27 C28 N31 C34 0.000 10.0 2 -BNE const_63 C27 C28 C32 NZ 180.000 10.0 2 -BNE sp2_sp2_1 C1 C3 N8 C14 180.000 5.0 2 -BNE const_46 NZ C33 N31 C34 180.000 10.0 2 -BNE sp2_sp3_37 C28 N31 C34 H341 150.000 10.0 6 -BNE const_51 C28 C32 NZ C33 0.000 10.0 2 -BNE const_49 N31 C33 NZ C32 0.000 10.0 2 -BNE sp3_sp3_19 C16 C10 C4 C1 180.000 10.0 3 -BNE sp3_sp3_28 H111 C11 C5 C1 180.000 10.0 3 -BNE const_sp2_sp2_7 O17 C12 C6 C2 180.000 5.0 2 -BNE const_17 C18 C13 C7 C2 0.000 10.0 2 -BNE sp2_sp3_14 C3 N8 C14 C16 120.000 10.0 6 -BNE sp2_sp3_19 C3 N8 C15 H151 0.000 10.0 6 -BNE sp3_sp3_37 C4 C10 C16 C14 180.000 10.0 3 +BNE sp2_sp3_1 C6 C2 C1 C3 150.000 20.0 6 +BNE sp2_sp3_2 N8 C3 C1 C4 120.000 20.0 6 +BNE sp3_sp3_1 C3 C1 C4 C10 60.000 10.0 3 +BNE sp3_sp3_2 C3 C1 C5 C11 60.000 10.0 3 +BNE sp2_sp2_1 C6 C12 O17 C19 180.000 5.0 2 +BNE const_0 O17 C12 C18 C13 180.000 0.0 1 +BNE const_1 C7 C13 C18 C12 0.000 0.0 1 +BNE sp3_sp3_3 N8 C14 C16 C10 180.000 10.0 3 +BNE sp2_sp2_2 C20 C19 O17 C12 180.000 5.0 2 +BNE const_2 O17 C19 C20 C23 0.000 0.0 1 +BNE const_3 O17 C19 C21 C24 180.000 0.0 1 +BNE const_4 C23 C20 C22 C25 180.000 0.0 1 +BNE const_5 C1 C2 C6 C12 180.000 0.0 1 +BNE const_6 C1 C2 C7 C13 180.000 0.0 1 +BNE const_7 C19 C21 C24 C27 180.000 0.0 1 +BNE const_8 C20 C22 C25 C24 0.000 0.0 1 +BNE const_9 C27 C24 C25 C22 180.000 0.0 1 +BNE sp2_sp3_3 C21 C24 C27 C29 -90.000 20.0 6 +BNE sp2_sp3_4 N31 C28 C27 C29 -90.000 20.0 6 +BNE sp3_sp3_4 N30 C27 C29 H291 -60.000 10.0 3 +BNE sp3_sp3_5 C29 C27 N30 H301 -60.000 10.0 3 +BNE const_10 C27 C28 N31 C34 0.000 0.0 1 +BNE const_11 C27 C28 C32 NZ 180.000 0.0 1 +BNE sp2_sp2_3 C1 C3 N8 C14 180.000 5.0 2 +BNE const_12 NZ C33 N31 C34 180.000 0.0 1 +BNE sp2_sp3_5 C28 N31 C34 H341 150.000 20.0 6 +BNE const_13 C28 C32 NZ C33 0.000 0.0 1 +BNE const_14 N31 C33 NZ C32 0.000 0.0 1 +BNE sp3_sp3_6 C16 C10 C4 C1 180.000 10.0 3 +BNE sp3_sp3_7 H111 C11 C5 C1 180.000 10.0 3 +BNE const_15 O17 C12 C6 C2 180.000 0.0 1 +BNE const_16 C18 C13 C7 C2 0.000 0.0 1 +BNE sp2_sp3_6 C3 N8 C14 C16 120.000 20.0 6 +BNE sp2_sp3_7 C3 N8 C15 H151 0.000 20.0 6 +BNE sp3_sp3_8 C4 C10 C16 C14 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -357,73 +432,99 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -BNE chir_1 C1 C3 C2 C4 positive -BNE chir_2 C27 N30 C28 C24 positive +BNE chir_1 C1 C3 C2 C4 positive +BNE chir_2 C27 N30 C28 C24 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -BNE plan-1 C1 0.020 -BNE plan-1 C12 0.020 -BNE plan-1 C13 0.020 -BNE plan-1 C18 0.020 -BNE plan-1 C2 0.020 -BNE plan-1 C6 0.020 -BNE plan-1 C7 0.020 -BNE plan-1 H131 0.020 -BNE plan-1 H181 0.020 -BNE plan-1 H61 0.020 -BNE plan-1 H71 0.020 -BNE plan-1 O17 0.020 -BNE plan-2 C19 0.020 -BNE plan-2 C20 0.020 -BNE plan-2 C21 0.020 -BNE plan-2 C22 0.020 -BNE plan-2 C23 0.020 -BNE plan-2 C24 0.020 -BNE plan-2 C25 0.020 -BNE plan-2 C27 0.020 -BNE plan-2 H211 0.020 -BNE plan-2 H221 0.020 -BNE plan-2 H251 0.020 -BNE plan-2 O17 0.020 -BNE plan-3 C27 0.020 -BNE plan-3 C28 0.020 -BNE plan-3 C32 0.020 -BNE plan-3 C33 0.020 -BNE plan-3 C34 0.020 -BNE plan-3 H321 0.020 -BNE plan-3 H331 0.020 -BNE plan-3 N31 0.020 -BNE plan-3 NZ 0.020 -BNE plan-4 C1 0.020 -BNE plan-4 C3 0.020 -BNE plan-4 N8 0.020 -BNE plan-4 O9 0.020 -BNE plan-5 C14 0.020 -BNE plan-5 C15 0.020 -BNE plan-5 C3 0.020 -BNE plan-5 N8 0.020 +BNE plan-1 C1 0.020 +BNE plan-1 C12 0.020 +BNE plan-1 C13 0.020 +BNE plan-1 C18 0.020 +BNE plan-1 C2 0.020 +BNE plan-1 C6 0.020 +BNE plan-1 C7 0.020 +BNE plan-1 H131 0.020 +BNE plan-1 H181 0.020 +BNE plan-1 H61 0.020 +BNE plan-1 H71 0.020 +BNE plan-1 O17 0.020 +BNE plan-2 C19 0.020 +BNE plan-2 C20 0.020 +BNE plan-2 C21 0.020 +BNE plan-2 C22 0.020 +BNE plan-2 C23 0.020 +BNE plan-2 C24 0.020 +BNE plan-2 C25 0.020 +BNE plan-2 C27 0.020 +BNE plan-2 H211 0.020 +BNE plan-2 H221 0.020 +BNE plan-2 H251 0.020 +BNE plan-2 O17 0.020 +BNE plan-3 C27 0.020 +BNE plan-3 C28 0.020 +BNE plan-3 C32 0.020 +BNE plan-3 C33 0.020 +BNE plan-3 C34 0.020 +BNE plan-3 H321 0.020 +BNE plan-3 H331 0.020 +BNE plan-3 N31 0.020 +BNE plan-3 NZ 0.020 +BNE plan-4 C1 0.020 +BNE plan-4 C3 0.020 +BNE plan-4 N8 0.020 +BNE plan-4 O9 0.020 +BNE plan-5 C14 0.020 +BNE plan-5 C15 0.020 +BNE plan-5 C3 0.020 +BNE plan-5 N8 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +BNE ring-1 C2 YES +BNE ring-1 C6 YES +BNE ring-1 C7 YES +BNE ring-1 C12 YES +BNE ring-1 C13 YES +BNE ring-1 C18 YES +BNE ring-2 C19 YES +BNE ring-2 C20 YES +BNE ring-2 C21 YES +BNE ring-2 C22 YES +BNE ring-2 C24 YES +BNE ring-2 C25 YES +BNE ring-3 C28 YES +BNE ring-3 N31 YES +BNE ring-3 C32 YES +BNE ring-3 C33 YES +BNE ring-3 NZ YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -BNE SMILES ACDLabs 10.04 O=C1N(C)CCCCC1(c4cc(Oc2c(C#N)ccc(c2)C(N)(c3cncn3C)C)ccc4)CC -BNE SMILES_CANONICAL CACTVS 3.341 CC[C@]1(CCCCN(C)C1=O)c2cccc(Oc3cc(ccc3C#N)[C@](C)(N)c4cncn4C)c2 -BNE SMILES CACTVS 3.341 CC[C]1(CCCCN(C)C1=O)c2cccc(Oc3cc(ccc3C#N)[C](C)(N)c4cncn4C)c2 -BNE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@]1(CCCCN(C1=O)C)c2cccc(c2)Oc3cc(ccc3C#N)[C@@](C)(c4cncn4C)N -BNE SMILES "OpenEye OEToolkits" 1.5.0 CCC1(CCCCN(C1=O)C)c2cccc(c2)Oc3cc(ccc3C#N)C(C)(c4cncn4C)N -BNE InChI InChI 1.03 InChI=1S/C28H33N5O2/c1-5-28(13-6-7-14-32(3)26(28)34)22-9-8-10-23(15-22)35-24-16-21(12-11-20(24)17-29)27(2,30)25-18-31-19-33(25)4/h8-12,15-16,18-19H,5-7,13-14,30H2,1-4H3/t27-,28-/m0/s1 -BNE InChIKey InChI 1.03 MHNMEERHZSPWFL-NSOVKSMOSA-N +BNE SMILES ACDLabs 10.04 "O=C1N(C)CCCCC1(c4cc(Oc2c(C#N)ccc(c2)C(N)(c3cncn3C)C)ccc4)CC" +BNE SMILES_CANONICAL CACTVS 3.341 "CC[C@]1(CCCCN(C)C1=O)c2cccc(Oc3cc(ccc3C#N)[C@](C)(N)c4cncn4C)c2" +BNE SMILES CACTVS 3.341 "CC[C]1(CCCCN(C)C1=O)c2cccc(Oc3cc(ccc3C#N)[C](C)(N)c4cncn4C)c2" +BNE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@]1(CCCCN(C1=O)C)c2cccc(c2)Oc3cc(ccc3C#N)[C@@](C)(c4cncn4C)N" +BNE SMILES "OpenEye OEToolkits" 1.5.0 "CCC1(CCCCN(C1=O)C)c2cccc(c2)Oc3cc(ccc3C#N)C(C)(c4cncn4C)N" +BNE InChI InChI 1.03 "InChI=1S/C28H33N5O2/c1-5-28(13-6-7-14-32(3)26(28)34)22-9-8-10-23(15-22)35-24-16-21(12-11-20(24)17-29)27(2,30)25-18-31-19-33(25)4/h8-12,15-16,18-19H,5-7,13-14,30H2,1-4H3/t27-,28-/m0/s1" +BNE InChIKey InChI 1.03 MHNMEERHZSPWFL-NSOVKSMOSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -BNE acedrg 243 "dictionary generator" -BNE acedrg_database 11 "data source" -BNE rdkit 2017.03.2 "Chemoinformatics tool" -BNE refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BNE acedrg 326 "dictionary generator" +BNE acedrg_database 12 "data source" +BNE rdkit 2023.03.3 "Chemoinformatics tool" +BNE servalcat 0.4.120 'optimization tool' diff --git a/b/BTJ.cif b/b/BTJ.cif index 8542b27e2..a4de0c0c4 100644 --- a/b/BTJ.cif +++ b/b/BTJ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,312 +7,456 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BTJ BTJ N-[(2-{2-[(N-{(2S,3R)-3-amino-4-[4-(benzyloxy)phenyl]-2-hydroxybutanoyl}-L-alanyl)amino]ethoxy}ethoxy)acetyl]-4-benzoyl-L-phenylalanyl-N~6~-hex-5-ynoyllysinamide NON-POLYMER 140 72 . -# +BTJ BTJ "N-[(2-{2-[(N-{(2S,3R)-3-amino-4-[4-(benzyloxy)phenyl]-2-hydroxybutanoyl}-L-alanyl)amino]ethoxy}ethoxy)acetyl]-4-benzoyl-L-phenylalanyl-N~6~-hex-5-ynoyllysinamide" NON-POLYMER 139 72 . + data_comp_BTJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BTJ C1 C CH3 0 -4.905 4.525 -3.084 -BTJ N1 N NH1 0 -3.602 1.768 -3.375 -BTJ O1 O O 0 -5.043 1.494 -1.655 -BTJ C2 C CH1 0 -5.590 3.176 -3.285 -BTJ N2 N NH1 0 4.408 2.400 -1.143 -BTJ O2 O O2 0 -0.602 1.734 -3.703 -BTJ C3 C C 0 -4.718 2.063 -2.696 -BTJ O3 O O2 0 2.061 2.628 -3.008 -BTJ C4 C CH2 0 -2.651 0.744 -2.965 -BTJ O4 O O 0 3.009 3.929 -0.206 -BTJ C5 C CH2 0 -1.475 0.628 -3.904 -BTJ N5 N NH1 0 -6.932 3.203 -2.721 -BTJ C6 C CH2 0 0.517 1.733 -4.583 -BTJ N6 N NT2 0 -9.508 0.046 -1.880 -BTJ C7 C CH2 0 1.421 2.879 -4.248 -BTJ C8 C CH2 0 2.915 3.667 -2.565 -BTJ C9 C C 0 3.452 3.332 -1.187 -BTJ O9 O O 0 -7.687 1.387 -3.838 -BTJ C10 C CH1 0 4.882 1.797 0.100 -BTJ O10 O O2 0 -11.211 -1.505 4.184 -BTJ C11 C C 0 6.039 2.604 0.695 -BTJ O11 O OH1 0 -10.260 2.358 -3.394 -BTJ C25 C CH2 0 5.307 0.335 -0.106 -BTJ C39 C C 0 -7.877 2.312 -3.050 -BTJ C40 C CH1 0 -9.247 2.462 -2.404 -BTJ C41 C CH1 0 -9.464 1.405 -1.309 -BTJ C42 C CH2 0 -10.718 1.720 -0.474 -BTJ C43 C CR6 0 -10.849 0.865 0.766 -BTJ C44 C CR16 0 -11.465 -0.380 0.717 -BTJ C45 C CR16 0 -11.589 -1.174 1.849 -BTJ C46 C CR6 0 -11.089 -0.723 3.065 -BTJ C47 C CR16 0 -10.469 0.520 3.136 -BTJ C48 C CR16 0 -10.355 1.297 1.991 -BTJ C49 C CH2 0 -10.013 -2.033 4.771 -BTJ C50 C CR6 0 -10.369 -3.127 5.737 -BTJ C51 C CR16 0 -9.784 -4.382 5.637 -BTJ C52 C CR16 0 -10.115 -5.391 6.533 -BTJ C53 C CR16 0 -11.033 -5.153 7.537 -BTJ C54 C CR16 0 -11.620 -3.911 7.647 -BTJ C55 C CR16 0 -11.289 -2.901 6.752 -BTJ N3 N NH1 0 6.187 2.523 2.028 -BTJ O6 O O 0 6.778 3.260 -0.039 -BTJ C26 C CH1 0 7.259 3.196 2.751 -BTJ C24 C C 0 6.710 3.900 3.992 -BTJ O7 O O 0 5.971 3.315 4.753 -BTJ N4 N NT3 1 7.086 5.305 4.263 -BTJ C27 C CH2 0 8.371 2.216 3.124 -BTJ C28 C CH2 0 9.082 1.598 1.927 -BTJ C29 C CH2 0 10.234 0.692 2.310 -BTJ C30 C CH2 0 10.688 -0.208 1.175 -BTJ N7 N NH1 0 11.685 -1.187 1.593 -BTJ C32 C C 0 12.109 -2.218 0.849 -BTJ C31 C CH2 0 13.148 -3.126 1.473 -BTJ C33 C CH2 0 14.513 -2.470 1.590 -BTJ O8 O O 0 11.679 -2.421 -0.286 -BTJ C34 C CH2 0 15.612 -3.433 2.004 -BTJ C35 C CSP 0 16.931 -2.767 2.149 -BTJ C36 C CSP 0 17.996 -2.286 2.322 -BTJ C12 C CR6 0 4.394 -0.478 -0.994 -BTJ C13 C CR16 0 4.909 -1.250 -2.029 -BTJ C14 C CR16 0 4.080 -1.996 -2.853 -BTJ C15 C CR6 0 2.699 -1.987 -2.662 -BTJ C16 C CR16 0 2.175 -1.211 -1.629 -BTJ C17 C CR16 0 3.016 -0.471 -0.809 -BTJ C18 C C 0 1.813 -2.786 -3.554 -BTJ C19 C CR6 0 0.675 -3.563 -2.992 -BTJ C20 C CR16 0 -0.597 -3.451 -3.551 -BTJ C21 C CR16 0 -1.658 -4.175 -3.029 -BTJ C22 C CR16 0 -1.463 -5.013 -1.949 -BTJ C23 C CR16 0 -0.207 -5.132 -1.387 -BTJ C37 C CR16 0 0.861 -4.412 -1.903 -BTJ O5 O O 0 2.020 -2.801 -4.761 -BTJ H1 H H 0 -4.012 4.497 -3.465 -BTJ H1A H H 0 -4.844 4.721 -2.134 -BTJ H31 H H 0 -5.421 5.221 -3.524 -BTJ HN1 H H 0 -3.423 2.210 -4.107 -BTJ H56 H H 0 -5.665 3.016 -4.258 -BTJ HN2 H H 0 4.791 2.157 -1.891 -BTJ H4 H H 0 -3.120 -0.118 -2.924 -BTJ H4A H H 0 -2.327 0.963 -2.064 -BTJ H5 H H 0 -0.994 -0.210 -3.734 -BTJ H5A H H 0 -1.791 0.618 -4.833 -BTJ HN5 H H 0 -7.127 3.821 -2.135 -BTJ H6 H H 0 0.208 1.815 -5.512 -BTJ H6A H H 0 1.009 0.887 -4.495 -BTJ HN6 H H 0 -9.311 -0.555 -1.257 -BTJ HN6A H H 0 -10.322 -0.136 -2.187 -BTJ H7 H H 0 2.095 2.988 -4.954 -BTJ H7A H H 0 0.897 3.708 -4.190 -BTJ H8 H H 0 2.412 4.517 -2.530 -BTJ H8A H H 0 3.663 3.775 -3.201 -BTJ H20 H H 0 4.136 1.805 0.749 -BTJ HO11 H H 0 -10.940 2.801 -3.147 -BTJ H571 H H 0 5.355 -0.100 0.771 -BTJ H581 H H 0 6.210 0.324 -0.489 -BTJ H40 H H 0 -9.309 3.356 -1.988 -BTJ H41 H H 0 -8.685 1.449 -0.699 -BTJ H42 H H 0 -11.513 1.590 -1.034 -BTJ H42A H H 0 -10.692 2.663 -0.205 -BTJ H44 H H 0 -11.806 -0.693 -0.105 -BTJ H45 H H 0 -12.011 -2.015 1.793 -BTJ H47 H H 0 -10.127 0.832 3.957 -BTJ H48 H H 0 -9.933 2.139 2.047 -BTJ H49 H H 0 -9.535 -1.320 5.240 -BTJ H49A H H 0 -9.428 -2.385 4.069 -BTJ H51 H H 0 -9.155 -4.553 4.954 -BTJ H52 H H 0 -9.711 -6.241 6.455 -BTJ H53 H H 0 -11.257 -5.839 8.145 -BTJ H54 H H 0 -12.248 -3.745 8.332 -BTJ H55 H H 0 -11.696 -2.052 6.832 -BTJ H46 H H 0 5.619 2.039 2.482 -BTJ H471 H H 0 7.650 3.894 2.167 -BTJ H481 H H 0 7.923 5.445 3.960 -BTJ H491 H H 0 7.052 5.454 5.151 -BTJ H492 H H 0 6.507 5.846 3.835 -BTJ H50 H H 0 7.987 1.495 3.667 -BTJ H511 H H 0 9.034 2.684 3.674 -BTJ H521 H H 0 9.420 2.318 1.354 -BTJ H531 H H 0 8.431 1.081 1.407 -BTJ H541 H H 0 9.962 0.133 3.069 -BTJ H551 H H 0 10.991 1.244 2.599 -BTJ H561 H H 0 11.067 0.344 0.458 -BTJ H57 H H 0 9.911 -0.683 0.810 -BTJ H58 H H 0 12.036 -1.098 2.388 -BTJ H59 H H 0 13.231 -3.939 0.929 -BTJ H60 H H 0 12.845 -3.392 2.367 -BTJ H61 H H 0 14.463 -1.746 2.248 -BTJ H62 H H 0 14.750 -2.073 0.726 -BTJ H63 H H 0 15.689 -4.146 1.331 -BTJ H64 H H 0 15.371 -3.851 2.860 -BTJ H65 H H 0 18.847 -1.871 2.420 -BTJ H591 H H 0 5.841 -1.269 -2.173 -BTJ H601 H H 0 4.453 -2.511 -3.546 -BTJ H611 H H 0 1.246 -1.188 -1.482 -BTJ H621 H H 0 2.645 0.048 -0.115 -BTJ H631 H H 0 -0.736 -2.882 -4.287 -BTJ H641 H H 0 -2.516 -4.094 -3.412 -BTJ H651 H H 0 -2.188 -5.505 -1.596 -BTJ H66 H H 0 -0.074 -5.705 -0.649 -BTJ H67 H H 0 1.714 -4.498 -1.515 +BTJ C1 C1 C CH3 0 -4.740 5.992 -0.100 +BTJ N1 N1 N NH1 0 -3.229 3.909 -2.463 +BTJ O1 O1 O O 0 -3.915 3.088 -0.459 +BTJ C2 C2 C CH1 0 -5.056 5.043 -1.254 +BTJ N2 N2 N NH1 0 4.246 3.003 -1.817 +BTJ O2 O2 O O2 0 -0.503 3.804 -4.027 +BTJ C3 C3 C C 0 -4.005 3.931 -1.367 +BTJ O3 O3 O O2 0 2.239 4.269 -3.650 +BTJ C4 C4 C CH2 0 -2.271 2.835 -2.753 +BTJ O4 O4 O O 0 3.886 5.087 -0.919 +BTJ C5 C5 C CH2 0 -1.631 2.939 -4.121 +BTJ N5 N5 N NH1 0 -6.380 4.443 -1.112 +BTJ C6 C6 C CH2 0 0.391 3.909 -5.129 +BTJ N6 N6 N N32 0 -7.581 0.953 -2.873 +BTJ C7 C7 C CH2 0 1.531 4.812 -4.764 +BTJ C8 C8 C CH2 0 3.492 4.826 -3.253 +BTJ C9 C9 C C 0 3.893 4.307 -1.884 +BTJ O9 O9 O O 0 -6.748 4.028 -3.332 +BTJ C10 C10 C CH1 0 4.613 2.308 -0.586 +BTJ O10 O10 O O 0 -7.173 -3.653 2.164 +BTJ C11 C11 C C 0 6.095 2.488 -0.235 +BTJ O11 O11 O OH1 0 -9.288 3.262 -2.838 +BTJ C25 C25 C CH2 0 4.275 0.801 -0.636 +BTJ C39 C39 C C 0 -7.081 3.928 -2.147 +BTJ C40 C40 C CH1 0 -8.320 3.093 -1.809 +BTJ C41 C41 C CH1 0 -7.975 1.593 -1.594 +BTJ C42 C42 C CH2 0 -9.075 0.772 -0.881 +BTJ C43 C43 C CR6 0 -8.566 -0.373 -0.030 +BTJ C44 C44 C CR16 0 -8.322 -1.630 -0.573 +BTJ C45 C45 C CR16 0 -7.859 -2.680 0.202 +BTJ C46 C46 C CR6 0 -7.631 -2.501 1.558 +BTJ C47 C47 C CR16 0 -7.879 -1.250 2.122 +BTJ C48 C48 C CR16 0 -8.338 -0.210 1.331 +BTJ C49 C49 C CH2 0 -6.835 -3.685 3.569 +BTJ C50 C50 C CR6 0 -6.164 -4.988 3.902 +BTJ C51 C51 C CR16 0 -4.792 -5.127 3.767 +BTJ C52 C52 C CR16 0 -4.170 -6.326 4.078 +BTJ C53 C53 C CR16 0 -4.912 -7.394 4.525 +BTJ C54 C54 C CR16 0 -6.274 -7.268 4.664 +BTJ C55 C55 C CR16 0 -6.899 -6.071 4.354 +BTJ N3 N3 N NH1 0 6.427 2.704 1.054 +BTJ O6 O6 O O 0 6.922 2.419 -1.159 +BTJ C26 C26 C CH1 0 7.784 2.843 1.566 +BTJ C24 C24 C C 0 7.886 4.053 2.503 +BTJ O7 O7 O O 0 7.001 4.240 3.341 +BTJ N4 N4 N NH2 0 8.935 4.864 2.380 +BTJ C27 C27 C CH2 0 8.214 1.559 2.292 +BTJ C28 C28 C CH2 0 8.541 0.357 1.387 +BTJ C29 C29 C CH2 0 8.773 -0.979 2.095 +BTJ C30 C30 C CH2 0 8.587 -2.215 1.203 +BTJ N7 N7 N NH1 0 8.988 -3.473 1.830 +BTJ C32 C32 C C 0 8.948 -4.679 1.238 +BTJ C31 C31 C CH2 0 9.435 -5.870 2.033 +BTJ C33 C33 C CH2 0 10.949 -6.041 1.971 +BTJ O8 O8 O O 0 8.528 -4.828 0.081 +BTJ C34 C34 C CH2 0 11.498 -7.250 2.734 +BTJ C35 C35 C CSP 0 12.958 -7.346 2.668 +BTJ C36 C36 C CSP 0 14.133 -7.422 2.616 +BTJ C12 C12 C CR6 0 2.814 0.461 -0.833 +BTJ C13 C13 C CR16 0 2.356 -0.108 -2.017 +BTJ C14 C14 C CR16 0 1.018 -0.413 -2.199 +BTJ C15 C15 C CR6 0 0.091 -0.226 -1.174 +BTJ C16 C16 C CR16 0 0.543 0.383 -0.003 +BTJ C17 C17 C CR16 0 1.882 0.685 0.173 +BTJ C18 C18 C C 0 -1.351 -0.545 -1.438 +BTJ C19 C19 C CR6 0 -2.334 -0.834 -0.343 +BTJ C20 C20 C CR16 0 -3.678 -0.525 -0.549 +BTJ C21 C21 C CR16 0 -4.624 -0.801 0.423 +BTJ C22 C22 C CR16 0 -4.263 -1.451 1.578 +BTJ C23 C23 C CR16 0 -2.955 -1.815 1.776 +BTJ C37 C37 C CR16 0 -2.000 -1.540 0.812 +BTJ O5 O5 O O 0 -1.751 -0.547 -2.598 +BTJ H1 H1 H H 0 -3.852 6.368 -0.222 +BTJ H1A H1A H H 0 -4.772 5.505 0.740 +BTJ H31 H31 H H 0 -5.394 6.711 -0.081 +BTJ HN1 HN1 H H 0 -3.272 4.571 -3.040 +BTJ H56 H56 H H 0 -5.053 5.584 -2.088 +BTJ HN2 HN2 H H 0 4.279 2.536 -2.558 +BTJ H4 H4 H H 0 -2.738 1.978 -2.684 +BTJ H4A H4A H H 0 -1.572 2.849 -2.068 +BTJ H5 H5 H H 0 -1.351 2.046 -4.426 +BTJ H5A H5A H H 0 -2.278 3.297 -4.769 +BTJ HN5 HN5 H H 0 -6.728 4.411 -0.307 +BTJ H6 H6 H H 0 -0.081 4.275 -5.910 +BTJ H6A H6A H H 0 0.740 3.021 -5.366 +BTJ HN6 HN6 H H 0 -7.410 0.094 -2.740 +BTJ HN6A HN6A H H 0 -6.820 1.310 -3.159 +BTJ H7 H7 H H 0 1.186 5.704 -4.534 +BTJ H7A H7A H H 0 2.135 4.905 -5.535 +BTJ H8 H8 H H 0 3.427 5.804 -3.224 +BTJ H8A H8A H H 0 4.177 4.585 -3.908 +BTJ H20 H20 H H 0 4.076 2.700 0.149 +BTJ HO11 HO11 H H 0 -10.069 3.035 -2.575 +BTJ H571 H571 H H 0 4.576 0.391 0.200 +BTJ H581 H581 H H 0 4.797 0.393 -1.357 +BTJ H40 H40 H H 0 -8.712 3.447 -0.972 +BTJ H41 H41 H H 0 -7.168 1.559 -1.027 +BTJ H42 H42 H H 0 -9.683 0.412 -1.558 +BTJ H42A H42A H H 0 -9.607 1.367 -0.314 +BTJ H44 H44 H H 0 -8.468 -1.769 -1.495 +BTJ H45 H45 H H 0 -7.697 -3.520 -0.194 +BTJ H47 H47 H H 0 -7.731 -1.101 3.040 +BTJ H48 H48 H H 0 -8.499 0.631 1.727 +BTJ H49 H49 H H 0 -7.650 -3.581 4.104 +BTJ H49A H49A H H 0 -6.233 -2.941 3.781 +BTJ H51 H51 H H 0 -4.276 -4.398 3.462 +BTJ H52 H52 H H 0 -3.235 -6.409 3.982 +BTJ H53 H53 H H 0 -4.488 -8.210 4.736 +BTJ H54 H54 H H 0 -6.785 -8.000 4.970 +BTJ H55 H55 H H 0 -7.834 -5.992 4.452 +BTJ H46 H46 H H 0 5.772 2.762 1.632 +BTJ H471 H471 H H 0 8.396 2.984 0.794 +BTJ H481 H481 H H 0 8.997 5.568 2.916 +BTJ H491 H491 H H 0 9.580 4.726 1.782 +BTJ H50 H50 H H 0 7.496 1.297 2.906 +BTJ H511 H511 H H 0 9.007 1.756 2.835 +BTJ H521 H521 H H 0 9.347 0.577 0.871 +BTJ H531 H531 H H 0 7.805 0.251 0.743 +BTJ H541 H541 H H 0 8.157 -1.050 2.858 +BTJ H551 H551 H H 0 9.686 -0.986 2.455 +BTJ H561 H561 H H 0 9.105 -2.099 0.379 +BTJ H57 H57 H H 0 7.643 -2.277 0.952 +BTJ H58 H58 H H 0 9.278 -3.433 2.659 +BTJ H59 H59 H H 0 9.006 -6.681 1.683 +BTJ H60 H60 H H 0 9.161 -5.765 2.969 +BTJ H61 H61 H H 0 11.370 -5.230 2.328 +BTJ H62 H62 H H 0 11.217 -6.117 1.030 +BTJ H63 H63 H H 0 11.109 -8.070 2.364 +BTJ H64 H64 H H 0 11.226 -7.193 3.673 +BTJ H65 H65 H H 0 15.083 -7.483 2.574 +BTJ H591 H591 H H 0 2.969 -0.277 -2.715 +BTJ H601 H601 H H 0 0.746 -0.807 -3.010 +BTJ H611 H611 H H 0 -0.058 0.550 0.701 +BTJ H621 H621 H H 0 2.167 1.071 0.987 +BTJ H631 H631 H H 0 -3.938 -0.062 -1.327 +BTJ H641 H641 H H 0 -5.523 -0.550 0.286 +BTJ H651 H651 H H 0 -4.912 -1.647 2.234 +BTJ H66 H66 H H 0 -2.706 -2.262 2.568 +BTJ H67 H67 H H 0 -1.105 -1.788 0.966 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BTJ C1 C(CCHN)(H)3 +BTJ N1 N(CCHH)(CCO)(H) +BTJ O1 O(CCN) +BTJ C2 C(CH3)(CNO)(NCH)(H) +BTJ N2 N(CCCH)(CCO)(H) +BTJ O2 O(CCHH)2 +BTJ C3 C(CCHN)(NCH)(O) +BTJ O3 O(CCHH)2 +BTJ C4 C(CHHO)(NCH)(H)2 +BTJ O4 O(CCN) +BTJ C5 C(CHHN)(OC)(H)2 +BTJ N5 N(CCCH)(CCO)(H) +BTJ C6 C(CHHO)(OC)(H)2 +BTJ N6 N(CCCH)(H)2 +BTJ C7 C(CHHO)(OC)(H)2 +BTJ C8 C(CNO)(OC)(H)2 +BTJ C9 C(CHHO)(NCH)(O) +BTJ O9 O(CCN) +BTJ C10 C(CC[6a]HH)(CNO)(NCH)(H) +BTJ O10 O(C[6a]C[6a]2)(CC[6a]HH) +BTJ C11 C(CCHN)(NCH)(O) +BTJ O11 O(CCCH)(H) +BTJ C25 C(C[6a]C[6a]2)(CCHN)(H)2 +BTJ C39 C(CCHO)(NCH)(O) +BTJ C40 C(CCHN)(CNO)(OH)(H) +BTJ C41 C(CC[6a]HH)(CCHO)(NHH)(H) +BTJ C42 C(C[6a]C[6a]2)(CCHN)(H)2 +BTJ C43 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +BTJ C44 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +BTJ C45 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +BTJ C46 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +BTJ C47 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +BTJ C48 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +BTJ C49 C(C[6a]C[6a]2)(OC[6a])(H)2 +BTJ C50 C[6a](C[6a]C[6a]H)2(CHHO){1|C<3>,2|H<1>} +BTJ C51 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BTJ C52 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +BTJ C53 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +BTJ C54 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +BTJ C55 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BTJ N3 N(CCCH)(CCO)(H) +BTJ O6 O(CCN) +BTJ C26 C(CCHH)(CNO)(NCH)(H) +BTJ C24 C(CCHN)(NHH)(O) +BTJ O7 O(CCN) +BTJ N4 N(CCO)(H)2 +BTJ C27 C(CCHH)(CCHN)(H)2 +BTJ C28 C(CCHH)2(H)2 +BTJ C29 C(CCHH)(CHHN)(H)2 +BTJ C30 C(CCHH)(NCH)(H)2 +BTJ N7 N(CCHH)(CCO)(H) +BTJ C32 C(CCHH)(NCH)(O) +BTJ C31 C(CCHH)(CNO)(H)2 +BTJ C33 C(CCHH)2(H)2 +BTJ O8 O(CCN) +BTJ C34 C(CCHH)(CC)(H)2 +BTJ C35 C(CCHH)(CH) +BTJ C36 C(CC)(H) +BTJ C12 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +BTJ C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +BTJ C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +BTJ C15 C[6a](C[6a]C[6a]H)2(CC[6a]O){1|C<3>,2|H<1>} +BTJ C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +BTJ C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +BTJ C18 C(C[6a]C[6a]2)2(O) +BTJ C19 C[6a](C[6a]C[6a]H)2(CC[6a]O){1|C<3>,2|H<1>} +BTJ C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BTJ C21 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +BTJ C22 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +BTJ C23 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +BTJ C37 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BTJ O5 O(CC[6a]2) +BTJ H1 H(CCHH) +BTJ H1A H(CCHH) +BTJ H31 H(CCHH) +BTJ HN1 H(NCC) +BTJ H56 H(CCCN) +BTJ HN2 H(NCC) +BTJ H4 H(CCHN) +BTJ H4A H(CCHN) +BTJ H5 H(CCHO) +BTJ H5A H(CCHO) +BTJ HN5 H(NCC) +BTJ H6 H(CCHO) +BTJ H6A H(CCHO) +BTJ HN6 H(NCH) +BTJ HN6A H(NCH) +BTJ H7 H(CCHO) +BTJ H7A H(CCHO) +BTJ H8 H(CCHO) +BTJ H8A H(CCHO) +BTJ H20 H(CCCN) +BTJ HO11 H(OC) +BTJ H571 H(CC[6a]CH) +BTJ H581 H(CC[6a]CH) +BTJ H40 H(CCCO) +BTJ H41 H(CCCN) +BTJ H42 H(CC[6a]CH) +BTJ H42A H(CC[6a]CH) +BTJ H44 H(C[6a]C[6a]2) +BTJ H45 H(C[6a]C[6a]2) +BTJ H47 H(C[6a]C[6a]2) +BTJ H48 H(C[6a]C[6a]2) +BTJ H49 H(CC[6a]HO) +BTJ H49A H(CC[6a]HO) +BTJ H51 H(C[6a]C[6a]2) +BTJ H52 H(C[6a]C[6a]2) +BTJ H53 H(C[6a]C[6a]2) +BTJ H54 H(C[6a]C[6a]2) +BTJ H55 H(C[6a]C[6a]2) +BTJ H46 H(NCC) +BTJ H471 H(CCCN) +BTJ H481 H(NCH) +BTJ H491 H(NCH) +BTJ H50 H(CCCH) +BTJ H511 H(CCCH) +BTJ H521 H(CCCH) +BTJ H531 H(CCCH) +BTJ H541 H(CCCH) +BTJ H551 H(CCCH) +BTJ H561 H(CCHN) +BTJ H57 H(CCHN) +BTJ H58 H(NCC) +BTJ H59 H(CCCH) +BTJ H60 H(CCCH) +BTJ H61 H(CCCH) +BTJ H62 H(CCCH) +BTJ H63 H(CCCH) +BTJ H64 H(CCCH) +BTJ H65 H(CC) +BTJ H591 H(C[6a]C[6a]2) +BTJ H601 H(C[6a]C[6a]2) +BTJ H611 H(C[6a]C[6a]2) +BTJ H621 H(C[6a]C[6a]2) +BTJ H631 H(C[6a]C[6a]2) +BTJ H641 H(C[6a]C[6a]2) +BTJ H651 H(C[6a]C[6a]2) +BTJ H66 H(C[6a]C[6a]2) +BTJ H67 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BTJ C1 C2 SINGLE n 1.525 0.0113 1.525 0.0113 -BTJ N1 C4 SINGLE n 1.455 0.0100 1.455 0.0100 -BTJ C2 N5 SINGLE n 1.453 0.0100 1.453 0.0100 -BTJ C2 C3 SINGLE n 1.530 0.0100 1.530 0.0100 -BTJ N2 C10 SINGLE n 1.456 0.0100 1.456 0.0100 -BTJ O2 C5 SINGLE n 1.422 0.0113 1.422 0.0113 -BTJ O2 C6 SINGLE n 1.423 0.0106 1.423 0.0106 -BTJ N1 C3 SINGLE n 1.336 0.0104 1.336 0.0104 -BTJ O1 C3 DOUBLE n 1.229 0.0102 1.229 0.0102 -BTJ O3 C8 SINGLE n 1.414 0.0166 1.414 0.0166 -BTJ C4 C5 SINGLE n 1.509 0.0107 1.509 0.0107 -BTJ N5 C39 SINGLE n 1.334 0.0100 1.334 0.0100 -BTJ C6 C7 SINGLE n 1.496 0.0200 1.496 0.0200 -BTJ N6 C41 SINGLE n 1.473 0.0130 1.473 0.0130 -BTJ O3 C7 SINGLE n 1.417 0.0200 1.417 0.0200 -BTJ C8 C9 SINGLE n 1.515 0.0136 1.515 0.0136 -BTJ N2 C9 SINGLE n 1.332 0.0100 1.332 0.0100 -BTJ O4 C9 DOUBLE n 1.229 0.0102 1.229 0.0102 -BTJ C10 C25 SINGLE n 1.532 0.0110 1.532 0.0110 -BTJ C10 C11 SINGLE n 1.527 0.0118 1.527 0.0118 -BTJ O10 C49 SINGLE n 1.432 0.0146 1.432 0.0146 -BTJ C11 N3 SINGLE n 1.337 0.0100 1.337 0.0100 -BTJ C11 O6 DOUBLE n 1.229 0.0102 1.229 0.0102 -BTJ O11 C40 SINGLE n 1.419 0.0162 1.419 0.0162 -BTJ C25 C12 SINGLE n 1.508 0.0100 1.508 0.0100 -BTJ O9 C39 DOUBLE n 1.229 0.0102 1.229 0.0102 -BTJ C39 C40 SINGLE n 1.519 0.0108 1.519 0.0108 -BTJ C40 C41 SINGLE n 1.536 0.0180 1.536 0.0180 -BTJ C41 C42 SINGLE n 1.538 0.0100 1.538 0.0100 -BTJ C42 C43 SINGLE n 1.512 0.0103 1.512 0.0103 -BTJ C43 C48 SINGLE y 1.385 0.0110 1.385 0.0110 -BTJ C43 C44 DOUBLE y 1.385 0.0110 1.385 0.0110 -BTJ C44 C45 SINGLE y 1.385 0.0100 1.385 0.0100 -BTJ C45 C46 DOUBLE y 1.386 0.0109 1.386 0.0109 -BTJ O10 C46 SINGLE n 1.370 0.0100 1.370 0.0100 -BTJ C46 C47 SINGLE y 1.386 0.0109 1.386 0.0109 -BTJ C47 C48 DOUBLE y 1.385 0.0100 1.385 0.0100 -BTJ C49 C50 SINGLE n 1.502 0.0100 1.502 0.0100 -BTJ C50 C51 DOUBLE y 1.383 0.0108 1.383 0.0108 -BTJ C50 C55 SINGLE y 1.383 0.0108 1.383 0.0108 -BTJ C51 C52 SINGLE y 1.386 0.0100 1.386 0.0100 -BTJ C52 C53 DOUBLE y 1.376 0.0124 1.376 0.0124 -BTJ C53 C54 SINGLE y 1.374 0.0127 1.374 0.0127 -BTJ C54 C55 DOUBLE y 1.386 0.0100 1.386 0.0100 -BTJ N3 C26 SINGLE n 1.453 0.0100 1.453 0.0100 -BTJ C26 C24 SINGLE n 1.529 0.0100 1.529 0.0100 -BTJ C26 C27 SINGLE n 1.528 0.0100 1.528 0.0100 -BTJ C24 O7 DOUBLE n 1.210 0.0200 1.210 0.0200 -BTJ C24 N4 SINGLE n 1.477 0.0200 1.477 0.0200 -BTJ C27 C28 SINGLE n 1.523 0.0114 1.523 0.0114 -BTJ C28 C29 SINGLE n 1.514 0.0200 1.514 0.0200 -BTJ C29 C30 SINGLE n 1.517 0.0143 1.517 0.0143 -BTJ C30 N7 SINGLE n 1.456 0.0109 1.456 0.0109 -BTJ N7 C32 SINGLE n 1.337 0.0118 1.337 0.0118 -BTJ C32 C31 SINGLE n 1.514 0.0100 1.514 0.0100 -BTJ C32 O8 DOUBLE n 1.229 0.0102 1.229 0.0102 -BTJ C31 C33 SINGLE n 1.519 0.0200 1.519 0.0200 -BTJ C33 C34 SINGLE n 1.519 0.0149 1.519 0.0149 -BTJ C34 C35 SINGLE n 1.485 0.0200 1.485 0.0200 -BTJ C35 C36 TRIPLE n 1.180 0.0167 1.180 0.0167 -BTJ C12 C13 DOUBLE y 1.385 0.0110 1.385 0.0110 -BTJ C13 C14 SINGLE y 1.383 0.0100 1.383 0.0100 -BTJ C14 C15 DOUBLE y 1.391 0.0100 1.391 0.0100 -BTJ C15 C16 SINGLE y 1.391 0.0100 1.391 0.0100 -BTJ C15 C18 SINGLE n 1.488 0.0100 1.488 0.0100 -BTJ C16 C17 DOUBLE y 1.384 0.0100 1.384 0.0100 -BTJ C12 C17 SINGLE y 1.385 0.0110 1.385 0.0110 -BTJ C18 C19 SINGLE n 1.488 0.0100 1.488 0.0100 -BTJ C18 O5 DOUBLE n 1.224 0.0110 1.224 0.0110 -BTJ C19 C20 DOUBLE y 1.390 0.0100 1.390 0.0100 -BTJ C20 C21 SINGLE y 1.384 0.0100 1.384 0.0100 -BTJ C21 C22 DOUBLE y 1.376 0.0114 1.376 0.0114 -BTJ C22 C23 SINGLE y 1.376 0.0124 1.376 0.0124 -BTJ C23 C37 DOUBLE y 1.384 0.0100 1.384 0.0100 -BTJ C19 C37 SINGLE y 1.390 0.0100 1.390 0.0100 -BTJ C1 H1 SINGLE n 1.089 0.0100 0.972 0.0152 -BTJ C1 H1A SINGLE n 1.089 0.0100 0.972 0.0152 -BTJ C1 H31 SINGLE n 1.089 0.0100 0.972 0.0152 -BTJ N1 HN1 SINGLE n 1.016 0.0100 0.872 0.0200 -BTJ C2 H56 SINGLE n 1.089 0.0100 0.989 0.0200 -BTJ N2 HN2 SINGLE n 1.016 0.0100 0.873 0.0200 -BTJ C4 H4 SINGLE n 1.089 0.0100 0.982 0.0177 -BTJ C4 H4A SINGLE n 1.089 0.0100 0.982 0.0177 -BTJ C5 H5 SINGLE n 1.089 0.0100 0.981 0.0174 -BTJ C5 H5A SINGLE n 1.089 0.0100 0.981 0.0174 -BTJ N5 HN5 SINGLE n 1.016 0.0100 0.873 0.0200 -BTJ C6 H6 SINGLE n 1.089 0.0100 0.982 0.0175 -BTJ C6 H6A SINGLE n 1.089 0.0100 0.982 0.0175 -BTJ N6 HN6 SINGLE n 1.036 0.0160 0.888 0.0200 -BTJ N6 HN6A SINGLE n 1.036 0.0160 0.888 0.0200 -BTJ C7 H7 SINGLE n 1.089 0.0100 0.982 0.0175 -BTJ C7 H7A SINGLE n 1.089 0.0100 0.982 0.0175 -BTJ C8 H8 SINGLE n 1.089 0.0100 0.988 0.0200 -BTJ C8 H8A SINGLE n 1.089 0.0100 0.988 0.0200 -BTJ C10 H20 SINGLE n 1.089 0.0100 0.988 0.0200 -BTJ O11 HO11 SINGLE n 0.970 0.0120 0.848 0.0200 -BTJ C25 H571 SINGLE n 1.089 0.0100 0.980 0.0164 -BTJ C25 H581 SINGLE n 1.089 0.0100 0.980 0.0164 -BTJ C40 H40 SINGLE n 1.089 0.0100 0.988 0.0129 -BTJ C41 H41 SINGLE n 1.089 0.0100 0.990 0.0141 -BTJ C42 H42 SINGLE n 1.089 0.0100 0.981 0.0150 -BTJ C42 H42A SINGLE n 1.089 0.0100 0.981 0.0150 -BTJ C44 H44 SINGLE n 1.082 0.0130 0.943 0.0173 -BTJ C45 H45 SINGLE n 1.082 0.0130 0.943 0.0169 -BTJ C47 H47 SINGLE n 1.082 0.0130 0.943 0.0169 -BTJ C48 H48 SINGLE n 1.082 0.0130 0.943 0.0173 -BTJ C49 H49 SINGLE n 1.089 0.0100 0.978 0.0133 -BTJ C49 H49A SINGLE n 1.089 0.0100 0.978 0.0133 -BTJ C51 H51 SINGLE n 1.082 0.0130 0.944 0.0174 -BTJ C52 H52 SINGLE n 1.082 0.0130 0.944 0.0175 -BTJ C53 H53 SINGLE n 1.082 0.0130 0.944 0.0161 -BTJ C54 H54 SINGLE n 1.082 0.0130 0.944 0.0175 -BTJ C55 H55 SINGLE n 1.082 0.0130 0.944 0.0174 -BTJ N3 H46 SINGLE n 1.016 0.0100 0.873 0.0200 -BTJ C26 H471 SINGLE n 1.089 0.0100 0.991 0.0200 -BTJ N4 H481 SINGLE n 1.036 0.0160 0.901 0.0200 -BTJ N4 H491 SINGLE n 1.036 0.0160 0.901 0.0200 -BTJ N4 H492 SINGLE n 1.036 0.0160 0.901 0.0200 -BTJ C27 H50 SINGLE n 1.089 0.0100 0.980 0.0160 -BTJ C27 H511 SINGLE n 1.089 0.0100 0.980 0.0160 -BTJ C28 H521 SINGLE n 1.089 0.0100 0.981 0.0163 -BTJ C28 H531 SINGLE n 1.089 0.0100 0.981 0.0163 -BTJ C29 H541 SINGLE n 1.089 0.0100 0.981 0.0160 -BTJ C29 H551 SINGLE n 1.089 0.0100 0.981 0.0160 -BTJ C30 H561 SINGLE n 1.089 0.0100 0.981 0.0152 -BTJ C30 H57 SINGLE n 1.089 0.0100 0.981 0.0152 -BTJ N7 H58 SINGLE n 1.016 0.0100 0.872 0.0200 -BTJ C31 H59 SINGLE n 1.089 0.0100 0.981 0.0185 -BTJ C31 H60 SINGLE n 1.089 0.0100 0.981 0.0185 -BTJ C33 H61 SINGLE n 1.089 0.0100 0.980 0.0188 -BTJ C33 H62 SINGLE n 1.089 0.0100 0.980 0.0188 -BTJ C34 H63 SINGLE n 1.089 0.0100 0.983 0.0183 -BTJ C34 H64 SINGLE n 1.089 0.0100 0.983 0.0183 -BTJ C36 H65 SINGLE n 1.048 0.0100 0.950 0.0200 -BTJ C13 H591 SINGLE n 1.082 0.0130 0.943 0.0173 -BTJ C14 H601 SINGLE n 1.082 0.0130 0.941 0.0168 -BTJ C16 H611 SINGLE n 1.082 0.0130 0.941 0.0168 -BTJ C17 H621 SINGLE n 1.082 0.0130 0.943 0.0173 -BTJ C20 H631 SINGLE n 1.082 0.0130 0.941 0.0168 -BTJ C21 H641 SINGLE n 1.082 0.0130 0.943 0.0180 -BTJ C22 H651 SINGLE n 1.082 0.0130 0.944 0.0161 -BTJ C23 H66 SINGLE n 1.082 0.0130 0.943 0.0180 -BTJ C37 H67 SINGLE n 1.082 0.0130 0.941 0.0168 +BTJ C1 C2 SINGLE n 1.523 0.0116 1.523 0.0116 +BTJ N1 C4 SINGLE n 1.457 0.0150 1.457 0.0150 +BTJ C2 N5 SINGLE n 1.455 0.0100 1.455 0.0100 +BTJ C2 C3 SINGLE n 1.527 0.0112 1.527 0.0112 +BTJ N2 C10 SINGLE n 1.454 0.0100 1.454 0.0100 +BTJ O2 C5 SINGLE n 1.419 0.0115 1.419 0.0115 +BTJ O2 C6 SINGLE n 1.419 0.0100 1.419 0.0100 +BTJ N1 C3 SINGLE n 1.337 0.0100 1.337 0.0100 +BTJ O1 C3 DOUBLE n 1.235 0.0159 1.235 0.0159 +BTJ O3 C8 SINGLE n 1.414 0.0200 1.414 0.0200 +BTJ C4 C5 SINGLE n 1.506 0.0200 1.506 0.0200 +BTJ N5 C39 SINGLE n 1.343 0.0102 1.343 0.0102 +BTJ C6 C7 SINGLE n 1.499 0.0100 1.499 0.0100 +BTJ N6 C41 SINGLE n 1.473 0.0145 1.473 0.0145 +BTJ O3 C7 SINGLE n 1.423 0.0107 1.423 0.0107 +BTJ C8 C9 SINGLE n 1.516 0.0100 1.516 0.0100 +BTJ N2 C9 SINGLE n 1.341 0.0120 1.341 0.0120 +BTJ O4 C9 DOUBLE n 1.234 0.0183 1.234 0.0183 +BTJ C10 C25 SINGLE n 1.536 0.0156 1.536 0.0156 +BTJ C10 C11 SINGLE n 1.528 0.0110 1.528 0.0110 +BTJ O10 C49 SINGLE n 1.434 0.0150 1.434 0.0150 +BTJ C11 N3 SINGLE n 1.338 0.0100 1.338 0.0100 +BTJ C11 O6 DOUBLE n 1.235 0.0159 1.235 0.0159 +BTJ O11 C40 SINGLE n 1.418 0.0135 1.418 0.0135 +BTJ C25 C12 SINGLE n 1.509 0.0100 1.509 0.0100 +BTJ O9 C39 DOUBLE n 1.227 0.0169 1.227 0.0169 +BTJ C39 C40 SINGLE n 1.525 0.0135 1.525 0.0135 +BTJ C40 C41 SINGLE n 1.546 0.0100 1.546 0.0100 +BTJ C41 C42 SINGLE n 1.538 0.0100 1.538 0.0100 +BTJ C42 C43 SINGLE n 1.511 0.0100 1.511 0.0100 +BTJ C43 C48 SINGLE y 1.390 0.0116 1.390 0.0116 +BTJ C43 C44 DOUBLE y 1.390 0.0116 1.390 0.0116 +BTJ C44 C45 SINGLE y 1.385 0.0100 1.385 0.0100 +BTJ C45 C46 DOUBLE y 1.385 0.0121 1.385 0.0121 +BTJ O10 C46 SINGLE n 1.371 0.0100 1.371 0.0100 +BTJ C46 C47 SINGLE y 1.385 0.0121 1.385 0.0121 +BTJ C47 C48 DOUBLE y 1.385 0.0100 1.385 0.0100 +BTJ C49 C50 SINGLE n 1.501 0.0100 1.501 0.0100 +BTJ C50 C51 DOUBLE y 1.383 0.0125 1.383 0.0125 +BTJ C50 C55 SINGLE y 1.383 0.0125 1.383 0.0125 +BTJ C51 C52 SINGLE y 1.386 0.0131 1.386 0.0131 +BTJ C52 C53 DOUBLE y 1.376 0.0151 1.376 0.0151 +BTJ C53 C54 SINGLE y 1.375 0.0155 1.375 0.0155 +BTJ C54 C55 DOUBLE y 1.386 0.0131 1.386 0.0131 +BTJ N3 C26 SINGLE n 1.451 0.0100 1.451 0.0100 +BTJ C26 C24 SINGLE n 1.529 0.0100 1.529 0.0100 +BTJ C26 C27 SINGLE n 1.532 0.0105 1.532 0.0105 +BTJ C24 O7 DOUBLE n 1.232 0.0100 1.232 0.0100 +BTJ C24 N4 SINGLE n 1.327 0.0120 1.327 0.0120 +BTJ C27 C28 SINGLE n 1.522 0.0200 1.522 0.0200 +BTJ C28 C29 SINGLE n 1.525 0.0102 1.525 0.0102 +BTJ C29 C30 SINGLE n 1.521 0.0200 1.521 0.0200 +BTJ C30 N7 SINGLE n 1.456 0.0106 1.456 0.0106 +BTJ N7 C32 SINGLE n 1.338 0.0100 1.338 0.0100 +BTJ C32 C31 SINGLE n 1.510 0.0100 1.510 0.0100 +BTJ C32 O8 DOUBLE n 1.234 0.0183 1.234 0.0183 +BTJ C31 C33 SINGLE n 1.521 0.0160 1.521 0.0160 +BTJ C33 C34 SINGLE n 1.526 0.0200 1.526 0.0200 +BTJ C34 C35 SINGLE n 1.465 0.0110 1.465 0.0110 +BTJ C35 C36 TRIPLE n 1.178 0.0132 1.178 0.0132 +BTJ C12 C13 DOUBLE y 1.390 0.0116 1.390 0.0116 +BTJ C13 C14 SINGLE y 1.384 0.0103 1.384 0.0103 +BTJ C14 C15 DOUBLE y 1.391 0.0100 1.391 0.0100 +BTJ C15 C16 SINGLE y 1.391 0.0100 1.391 0.0100 +BTJ C15 C18 SINGLE n 1.489 0.0100 1.489 0.0100 +BTJ C16 C17 DOUBLE y 1.384 0.0100 1.384 0.0100 +BTJ C12 C17 SINGLE y 1.390 0.0116 1.390 0.0116 +BTJ C18 C19 SINGLE n 1.489 0.0100 1.489 0.0100 +BTJ C18 O5 DOUBLE n 1.224 0.0108 1.224 0.0108 +BTJ C19 C20 DOUBLE y 1.390 0.0100 1.390 0.0100 +BTJ C20 C21 SINGLE y 1.385 0.0100 1.385 0.0100 +BTJ C21 C22 DOUBLE y 1.376 0.0130 1.376 0.0130 +BTJ C22 C23 SINGLE y 1.376 0.0151 1.376 0.0151 +BTJ C23 C37 DOUBLE y 1.385 0.0100 1.385 0.0100 +BTJ C19 C37 SINGLE y 1.390 0.0100 1.390 0.0100 +BTJ C1 H1 SINGLE n 1.092 0.0100 0.972 0.0164 +BTJ C1 H1A SINGLE n 1.092 0.0100 0.972 0.0164 +BTJ C1 H31 SINGLE n 1.092 0.0100 0.972 0.0164 +BTJ N1 HN1 SINGLE n 1.013 0.0120 0.874 0.0200 +BTJ C2 H56 SINGLE n 1.092 0.0100 0.994 0.0200 +BTJ N2 HN2 SINGLE n 1.013 0.0120 0.872 0.0200 +BTJ C4 H4 SINGLE n 1.092 0.0100 0.979 0.0175 +BTJ C4 H4A SINGLE n 1.092 0.0100 0.979 0.0175 +BTJ C5 H5 SINGLE n 1.092 0.0100 0.982 0.0191 +BTJ C5 H5A SINGLE n 1.092 0.0100 0.982 0.0191 +BTJ N5 HN5 SINGLE n 1.013 0.0120 0.872 0.0200 +BTJ C6 H6 SINGLE n 1.092 0.0100 0.983 0.0114 +BTJ C6 H6A SINGLE n 1.092 0.0100 0.983 0.0114 +BTJ N6 HN6 SINGLE n 1.018 0.0520 0.886 0.0200 +BTJ N6 HN6A SINGLE n 1.018 0.0520 0.886 0.0200 +BTJ C7 H7 SINGLE n 1.092 0.0100 0.983 0.0114 +BTJ C7 H7A SINGLE n 1.092 0.0100 0.983 0.0114 +BTJ C8 H8 SINGLE n 1.092 0.0100 0.978 0.0200 +BTJ C8 H8A SINGLE n 1.092 0.0100 0.978 0.0200 +BTJ C10 H20 SINGLE n 1.092 0.0100 0.991 0.0200 +BTJ O11 HO11 SINGLE n 0.972 0.0180 0.853 0.0200 +BTJ C25 H571 SINGLE n 1.092 0.0100 0.979 0.0110 +BTJ C25 H581 SINGLE n 1.092 0.0100 0.979 0.0110 +BTJ C40 H40 SINGLE n 1.092 0.0100 0.988 0.0199 +BTJ C41 H41 SINGLE n 1.092 0.0100 0.986 0.0200 +BTJ C42 H42 SINGLE n 1.092 0.0100 0.978 0.0101 +BTJ C42 H42A SINGLE n 1.092 0.0100 0.978 0.0101 +BTJ C44 H44 SINGLE n 1.085 0.0150 0.944 0.0143 +BTJ C45 H45 SINGLE n 1.085 0.0150 0.942 0.0174 +BTJ C47 H47 SINGLE n 1.085 0.0150 0.942 0.0174 +BTJ C48 H48 SINGLE n 1.085 0.0150 0.944 0.0143 +BTJ C49 H49 SINGLE n 1.092 0.0100 0.980 0.0134 +BTJ C49 H49A SINGLE n 1.092 0.0100 0.980 0.0134 +BTJ C51 H51 SINGLE n 1.085 0.0150 0.944 0.0143 +BTJ C52 H52 SINGLE n 1.085 0.0150 0.944 0.0180 +BTJ C53 H53 SINGLE n 1.085 0.0150 0.944 0.0170 +BTJ C54 H54 SINGLE n 1.085 0.0150 0.944 0.0180 +BTJ C55 H55 SINGLE n 1.085 0.0150 0.944 0.0143 +BTJ N3 H46 SINGLE n 1.013 0.0120 0.872 0.0200 +BTJ C26 H471 SINGLE n 1.092 0.0100 0.995 0.0153 +BTJ N4 H481 SINGLE n 1.013 0.0120 0.887 0.0200 +BTJ N4 H491 SINGLE n 1.013 0.0120 0.887 0.0200 +BTJ C27 H50 SINGLE n 1.092 0.0100 0.980 0.0200 +BTJ C27 H511 SINGLE n 1.092 0.0100 0.980 0.0200 +BTJ C28 H521 SINGLE n 1.092 0.0100 0.982 0.0163 +BTJ C28 H531 SINGLE n 1.092 0.0100 0.982 0.0163 +BTJ C29 H541 SINGLE n 1.092 0.0100 0.982 0.0161 +BTJ C29 H551 SINGLE n 1.092 0.0100 0.982 0.0161 +BTJ C30 H561 SINGLE n 1.092 0.0100 0.979 0.0175 +BTJ C30 H57 SINGLE n 1.092 0.0100 0.979 0.0175 +BTJ N7 H58 SINGLE n 1.013 0.0120 0.874 0.0200 +BTJ C31 H59 SINGLE n 1.092 0.0100 0.981 0.0172 +BTJ C31 H60 SINGLE n 1.092 0.0100 0.981 0.0172 +BTJ C33 H61 SINGLE n 1.092 0.0100 0.981 0.0154 +BTJ C33 H62 SINGLE n 1.092 0.0100 0.981 0.0154 +BTJ C34 H63 SINGLE n 1.092 0.0100 0.979 0.0200 +BTJ C34 H64 SINGLE n 1.092 0.0100 0.979 0.0200 +BTJ C36 H65 SINGLE n 1.044 0.0220 0.953 0.0200 +BTJ C13 H591 SINGLE n 1.085 0.0150 0.944 0.0143 +BTJ C14 H601 SINGLE n 1.085 0.0150 0.942 0.0169 +BTJ C16 H611 SINGLE n 1.085 0.0150 0.942 0.0169 +BTJ C17 H621 SINGLE n 1.085 0.0150 0.944 0.0143 +BTJ C20 H631 SINGLE n 1.085 0.0150 0.942 0.0169 +BTJ C21 H641 SINGLE n 1.085 0.0150 0.943 0.0175 +BTJ C22 H651 SINGLE n 1.085 0.0150 0.944 0.0170 +BTJ C23 H66 SINGLE n 1.085 0.0150 0.943 0.0175 +BTJ C37 H67 SINGLE n 1.085 0.0150 0.942 0.0169 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -321,255 +464,253 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BTJ C2 C1 H1 109.620 1.50 -BTJ C2 C1 H1A 109.620 1.50 -BTJ C2 C1 H31 109.620 1.50 -BTJ H1 C1 H1A 109.386 1.50 -BTJ H1 C1 H31 109.386 1.50 -BTJ H1A C1 H31 109.386 1.50 -BTJ C4 N1 C3 123.354 1.80 -BTJ C4 N1 HN1 117.557 2.56 -BTJ C3 N1 HN1 119.089 1.52 -BTJ C1 C2 N5 110.370 1.50 -BTJ C1 C2 C3 110.119 1.50 -BTJ C1 C2 H56 108.358 1.50 -BTJ N5 C2 C3 111.862 2.48 -BTJ N5 C2 H56 108.310 1.50 -BTJ C3 C2 H56 107.902 1.50 -BTJ C10 N2 C9 121.850 1.76 -BTJ C10 N2 HN2 118.485 1.50 -BTJ C9 N2 HN2 119.665 3.00 -BTJ C5 O2 C6 112.948 1.50 -BTJ C2 C3 N1 116.123 1.50 -BTJ C2 C3 O1 120.744 1.50 -BTJ N1 C3 O1 123.134 1.50 -BTJ C8 O3 C7 113.233 2.32 -BTJ N1 C4 C5 112.279 1.50 -BTJ N1 C4 H4 108.374 1.50 -BTJ N1 C4 H4A 108.374 1.50 -BTJ C5 C4 H4 109.233 1.50 -BTJ C5 C4 H4A 109.233 1.50 -BTJ H4 C4 H4A 108.238 1.99 -BTJ O2 C5 C4 109.317 2.36 -BTJ O2 C5 H5 109.822 1.50 -BTJ O2 C5 H5A 109.822 1.50 -BTJ C4 C5 H5 109.857 1.50 -BTJ C4 C5 H5A 109.857 1.50 -BTJ H5 C5 H5A 108.313 1.50 -BTJ C2 N5 C39 121.949 1.76 -BTJ C2 N5 HN5 119.213 1.50 -BTJ C39 N5 HN5 118.839 1.94 -BTJ O2 C6 C7 109.613 1.74 -BTJ O2 C6 H6 109.691 1.50 -BTJ O2 C6 H6A 109.691 1.50 -BTJ C7 C6 H6 109.729 1.50 -BTJ C7 C6 H6A 109.729 1.50 -BTJ H6 C6 H6A 108.274 1.50 -BTJ C41 N6 HN6 109.715 3.00 -BTJ C41 N6 HN6A 109.715 3.00 -BTJ HN6 N6 HN6A 107.559 3.00 -BTJ C6 C7 O3 109.613 1.74 -BTJ C6 C7 H7 109.729 1.50 -BTJ C6 C7 H7A 109.729 1.50 -BTJ O3 C7 H7 109.691 1.50 -BTJ O3 C7 H7A 109.691 1.50 -BTJ H7 C7 H7A 108.274 1.50 -BTJ O3 C8 C9 110.619 2.78 -BTJ O3 C8 H8 109.301 1.50 -BTJ O3 C8 H8A 109.301 1.50 -BTJ C9 C8 H8 109.605 1.50 -BTJ C9 C8 H8A 109.605 1.50 -BTJ H8 C8 H8A 108.100 1.50 -BTJ C8 C9 N2 115.866 1.50 -BTJ C8 C9 O4 119.906 1.50 -BTJ N2 C9 O4 124.228 1.50 -BTJ N2 C10 C25 111.012 1.50 -BTJ N2 C10 C11 110.600 2.58 -BTJ N2 C10 H20 108.047 1.50 -BTJ C25 C10 C11 110.507 1.62 -BTJ C25 C10 H20 108.341 1.50 -BTJ C11 C10 H20 108.179 1.50 -BTJ C49 O10 C46 117.611 1.50 -BTJ C10 C11 N3 115.931 1.80 -BTJ C10 C11 O6 120.806 1.50 -BTJ N3 C11 O6 123.263 1.50 -BTJ C40 O11 HO11 108.894 3.00 -BTJ C10 C25 C12 113.550 1.83 -BTJ C10 C25 H571 108.810 1.50 -BTJ C10 C25 H581 108.810 1.50 -BTJ C12 C25 H571 108.862 1.50 -BTJ C12 C25 H581 108.862 1.50 -BTJ H571 C25 H581 107.782 1.50 -BTJ N5 C39 O9 122.985 1.50 -BTJ N5 C39 C40 117.147 1.50 -BTJ O9 C39 C40 119.851 1.78 -BTJ O11 C40 C39 109.850 1.55 -BTJ O11 C40 C41 110.423 2.15 -BTJ O11 C40 H40 108.675 1.50 -BTJ C39 C40 C41 111.511 2.91 -BTJ C39 C40 H40 108.529 1.70 -BTJ C41 C40 H40 108.277 1.50 -BTJ N6 C41 C40 111.883 2.59 -BTJ N6 C41 C42 111.883 2.59 -BTJ N6 C41 H41 107.944 1.55 -BTJ C40 C41 C42 111.094 2.85 -BTJ C40 C41 H41 107.549 1.55 -BTJ C42 C41 H41 107.624 1.50 -BTJ C41 C42 C43 113.565 1.50 -BTJ C41 C42 H42 108.839 1.50 -BTJ C41 C42 H42A 108.839 1.50 -BTJ C43 C42 H42 108.862 1.50 -BTJ C43 C42 H42A 108.862 1.50 -BTJ H42 C42 H42A 107.782 1.50 -BTJ C42 C43 C48 121.080 1.50 -BTJ C42 C43 C44 121.080 1.50 -BTJ C48 C43 C44 117.841 1.50 -BTJ C43 C44 C45 121.479 1.50 -BTJ C43 C44 H44 119.314 1.50 -BTJ C45 C44 H44 119.207 1.50 -BTJ C44 C45 C46 119.690 1.50 -BTJ C44 C45 H45 120.174 1.50 -BTJ C46 C45 H45 120.137 1.50 -BTJ C45 C46 O10 120.089 3.00 -BTJ C45 C46 C47 119.823 1.50 -BTJ O10 C46 C47 120.089 3.00 -BTJ C46 C47 C48 119.690 1.50 -BTJ C46 C47 H47 120.137 1.50 -BTJ C48 C47 H47 120.174 1.50 -BTJ C43 C48 C47 121.479 1.50 -BTJ C43 C48 H48 119.314 1.50 -BTJ C47 C48 H48 119.207 1.50 -BTJ O10 C49 C50 109.292 2.21 -BTJ O10 C49 H49 109.697 1.50 -BTJ O10 C49 H49A 109.697 1.50 -BTJ C50 C49 H49 109.862 1.50 -BTJ C50 C49 H49A 109.862 1.50 -BTJ H49 C49 H49A 108.398 1.50 -BTJ C49 C50 C51 120.651 1.50 -BTJ C49 C50 C55 120.652 1.50 -BTJ C51 C50 C55 118.697 1.50 -BTJ C50 C51 C52 120.514 1.50 -BTJ C50 C51 H51 119.732 1.50 -BTJ C52 C51 H51 119.754 1.50 -BTJ C51 C52 C53 120.186 1.50 -BTJ C51 C52 H52 119.862 1.50 -BTJ C53 C52 H52 119.952 1.50 -BTJ C52 C53 C54 119.903 1.50 -BTJ C52 C53 H53 120.048 1.50 -BTJ C54 C53 H53 120.048 1.50 -BTJ C53 C54 C55 120.186 1.50 -BTJ C53 C54 H54 119.952 1.50 -BTJ C55 C54 H54 119.862 1.50 -BTJ C50 C55 C54 120.514 1.50 -BTJ C50 C55 H55 119.732 1.50 -BTJ C54 C55 H55 119.754 1.50 -BTJ C11 N3 C26 121.028 1.58 -BTJ C11 N3 H46 119.169 1.83 -BTJ C26 N3 H46 119.803 1.64 -BTJ N3 C26 C24 111.249 2.34 -BTJ N3 C26 C27 111.528 2.08 -BTJ N3 C26 H471 107.954 1.50 -BTJ C24 C26 C27 111.407 1.50 -BTJ C24 C26 H471 107.798 1.50 -BTJ C27 C26 H471 108.242 1.50 -BTJ C26 C24 O7 120.452 1.50 -BTJ C26 C24 N4 119.774 3.00 -BTJ O7 C24 N4 119.774 3.00 -BTJ C24 N4 H481 107.481 3.00 -BTJ C24 N4 H491 107.481 3.00 -BTJ C24 N4 H492 107.481 3.00 -BTJ H481 N4 H491 108.863 3.00 -BTJ H481 N4 H492 108.863 3.00 -BTJ H491 N4 H492 108.863 3.00 -BTJ C26 C27 C28 113.702 1.73 -BTJ C26 C27 H50 108.827 1.50 -BTJ C26 C27 H511 108.827 1.50 -BTJ C28 C27 H50 108.650 1.50 -BTJ C28 C27 H511 108.650 1.50 -BTJ H50 C27 H511 107.844 1.50 -BTJ C27 C28 C29 113.328 2.00 -BTJ C27 C28 H521 108.601 1.50 -BTJ C27 C28 H531 108.601 1.50 -BTJ C29 C28 H521 108.806 1.50 -BTJ C29 C28 H531 108.806 1.50 -BTJ H521 C28 H531 107.646 1.50 -BTJ C28 C29 C30 113.159 3.00 -BTJ C28 C29 H541 109.041 1.50 -BTJ C28 C29 H551 109.041 1.50 -BTJ C30 C29 H541 108.956 1.50 -BTJ C30 C29 H551 108.956 1.50 -BTJ H541 C29 H551 107.927 1.57 -BTJ C29 C30 N7 112.624 1.50 -BTJ C29 C30 H561 109.197 1.51 -BTJ C29 C30 H57 109.197 1.51 -BTJ N7 C30 H561 108.979 1.50 -BTJ N7 C30 H57 108.979 1.50 -BTJ H561 C30 H57 107.877 1.50 -BTJ C30 N7 C32 124.480 2.27 -BTJ C30 N7 H58 118.241 1.90 -BTJ C32 N7 H58 117.279 2.10 -BTJ N7 C32 C31 116.579 1.50 -BTJ N7 C32 O8 121.647 1.50 -BTJ C31 C32 O8 121.774 1.50 -BTJ C32 C31 C33 112.836 1.50 -BTJ C32 C31 H59 108.930 1.50 -BTJ C32 C31 H60 108.930 1.50 -BTJ C33 C31 H59 108.897 1.50 -BTJ C33 C31 H60 108.897 1.50 -BTJ H59 C31 H60 107.846 1.50 -BTJ C31 C33 C34 113.194 1.69 -BTJ C31 C33 H61 108.795 1.50 -BTJ C31 C33 H62 108.795 1.50 -BTJ C34 C33 H61 108.651 1.50 -BTJ C34 C33 H62 108.651 1.50 -BTJ H61 C33 H62 107.646 1.50 -BTJ C33 C34 C35 112.608 2.15 -BTJ C33 C34 H63 109.246 1.50 -BTJ C33 C34 H64 109.246 1.50 -BTJ C35 C34 H63 108.843 1.50 -BTJ C35 C34 H64 108.843 1.50 -BTJ H63 C34 H64 107.879 1.85 -BTJ C34 C35 C36 177.570 1.50 -BTJ C35 C36 H65 179.884 1.50 -BTJ C25 C12 C13 121.048 1.50 -BTJ C25 C12 C17 121.048 1.50 -BTJ C13 C12 C17 117.905 1.50 -BTJ C12 C13 C14 121.089 1.50 -BTJ C12 C13 H591 119.380 1.50 -BTJ C14 C13 H591 119.530 1.50 -BTJ C13 C14 C15 120.484 1.50 -BTJ C13 C14 H601 119.691 1.50 -BTJ C15 C14 H601 119.825 1.50 -BTJ C14 C15 C16 118.957 1.50 -BTJ C14 C15 C18 120.518 2.06 -BTJ C16 C15 C18 120.518 2.06 -BTJ C15 C16 C17 120.484 1.50 -BTJ C15 C16 H611 119.825 1.50 -BTJ C17 C16 H611 119.691 1.50 -BTJ C16 C17 C12 121.089 1.50 -BTJ C16 C17 H621 119.530 1.50 -BTJ C12 C17 H621 119.380 1.50 -BTJ C15 C18 C19 120.070 1.79 -BTJ C15 C18 O5 119.965 1.50 -BTJ C19 C18 O5 119.965 1.50 -BTJ C18 C19 C20 120.499 2.06 -BTJ C18 C19 C37 120.499 2.06 -BTJ C20 C19 C37 119.002 1.50 -BTJ C19 C20 C21 120.306 1.50 -BTJ C19 C20 H631 119.891 1.50 -BTJ C21 C20 H631 119.803 1.50 -BTJ C20 C21 C22 120.223 1.50 -BTJ C20 C21 H641 119.843 1.50 -BTJ C22 C21 H641 119.934 1.50 -BTJ C21 C22 C23 119.940 1.50 -BTJ C21 C22 H651 120.030 1.50 -BTJ C23 C22 H651 120.030 1.50 -BTJ C22 C23 C37 120.223 1.50 -BTJ C22 C23 H66 119.934 1.50 -BTJ C37 C23 H66 119.843 1.50 -BTJ C23 C37 C19 120.306 1.50 -BTJ C23 C37 H67 119.803 1.50 -BTJ C19 C37 H67 119.891 1.50 +BTJ C2 C1 H1 109.550 1.50 +BTJ C2 C1 H1A 109.550 1.50 +BTJ C2 C1 H31 109.550 1.50 +BTJ H1 C1 H1A 109.365 1.60 +BTJ H1 C1 H31 109.365 1.60 +BTJ H1A C1 H31 109.365 1.60 +BTJ C4 N1 C3 123.304 3.00 +BTJ C4 N1 HN1 117.895 3.00 +BTJ C3 N1 HN1 118.801 3.00 +BTJ C1 C2 N5 110.194 1.50 +BTJ C1 C2 C3 110.085 1.95 +BTJ C1 C2 H56 108.654 2.64 +BTJ N5 C2 C3 111.886 3.00 +BTJ N5 C2 H56 107.689 3.00 +BTJ C3 C2 H56 108.003 2.43 +BTJ C10 N2 C9 121.753 2.97 +BTJ C10 N2 HN2 118.571 3.00 +BTJ C9 N2 HN2 119.676 3.00 +BTJ C5 O2 C6 112.979 2.89 +BTJ C2 C3 N1 116.230 2.12 +BTJ C2 C3 O1 120.596 1.64 +BTJ N1 C3 O1 123.175 1.50 +BTJ C8 O3 C7 114.135 3.00 +BTJ N1 C4 C5 112.328 1.50 +BTJ N1 C4 H4 108.581 1.50 +BTJ N1 C4 H4A 108.581 1.50 +BTJ C5 C4 H4 109.241 1.50 +BTJ C5 C4 H4A 109.241 1.50 +BTJ H4 C4 H4A 108.339 3.00 +BTJ O2 C5 C4 109.024 3.00 +BTJ O2 C5 H5 109.845 1.50 +BTJ O2 C5 H5A 109.845 1.50 +BTJ C4 C5 H5 109.990 1.50 +BTJ C4 C5 H5A 109.990 1.50 +BTJ H5 C5 H5A 108.300 2.14 +BTJ C2 N5 C39 121.980 2.97 +BTJ C2 N5 HN5 118.874 2.21 +BTJ C39 N5 HN5 119.146 1.72 +BTJ O2 C6 C7 109.770 3.00 +BTJ O2 C6 H6 109.645 1.50 +BTJ O2 C6 H6A 109.645 1.50 +BTJ C7 C6 H6 109.687 1.50 +BTJ C7 C6 H6A 109.687 1.50 +BTJ H6 C6 H6A 108.266 1.87 +BTJ C41 N6 HN6 107.713 2.62 +BTJ C41 N6 HN6A 107.713 2.62 +BTJ HN6 N6 HN6A 108.140 3.00 +BTJ C6 C7 O3 109.770 3.00 +BTJ C6 C7 H7 109.687 1.50 +BTJ C6 C7 H7A 109.687 1.50 +BTJ O3 C7 H7 109.645 1.50 +BTJ O3 C7 H7A 109.645 1.50 +BTJ H7 C7 H7A 108.266 1.87 +BTJ O3 C8 C9 110.573 3.00 +BTJ O3 C8 H8 109.252 1.50 +BTJ O3 C8 H8A 109.252 1.50 +BTJ C9 C8 H8 109.564 1.50 +BTJ C9 C8 H8A 109.564 1.50 +BTJ H8 C8 H8A 108.075 1.50 +BTJ C8 C9 N2 115.818 1.50 +BTJ C8 C9 O4 120.094 1.50 +BTJ N2 C9 O4 124.088 1.50 +BTJ N2 C10 C25 110.977 1.90 +BTJ N2 C10 C11 111.591 3.00 +BTJ N2 C10 H20 107.924 1.80 +BTJ C25 C10 C11 110.202 2.67 +BTJ C25 C10 H20 108.342 2.27 +BTJ C11 C10 H20 107.790 2.84 +BTJ C49 O10 C46 117.438 1.50 +BTJ C10 C11 N3 115.950 3.00 +BTJ C10 C11 O6 120.984 2.59 +BTJ N3 C11 O6 123.066 1.50 +BTJ C40 O11 HO11 108.978 3.00 +BTJ C10 C25 C12 113.470 3.00 +BTJ C10 C25 H571 108.697 1.50 +BTJ C10 C25 H581 108.697 1.50 +BTJ C12 C25 H571 108.859 1.50 +BTJ C12 C25 H581 108.859 1.50 +BTJ H571 C25 H581 107.843 2.16 +BTJ N5 C39 O9 123.788 1.50 +BTJ N5 C39 C40 116.316 1.50 +BTJ O9 C39 C40 119.896 2.13 +BTJ O11 C40 C39 110.594 2.83 +BTJ O11 C40 C41 109.289 3.00 +BTJ O11 C40 H40 108.653 2.04 +BTJ C39 C40 C41 113.113 1.50 +BTJ C39 C40 H40 108.654 1.51 +BTJ C41 C40 H40 108.525 1.50 +BTJ N6 C41 C40 111.845 3.00 +BTJ N6 C41 C42 110.978 3.00 +BTJ N6 C41 H41 107.384 3.00 +BTJ C40 C41 C42 110.837 3.00 +BTJ C40 C41 H41 107.737 1.50 +BTJ C42 C41 H41 107.871 1.50 +BTJ C41 C42 C43 113.831 2.16 +BTJ C41 C42 H42 109.037 1.50 +BTJ C41 C42 H42A 109.037 1.50 +BTJ C43 C42 H42 108.859 1.50 +BTJ C43 C42 H42A 108.859 1.50 +BTJ H42 C42 H42A 107.843 2.16 +BTJ C42 C43 C48 121.058 1.50 +BTJ C42 C43 C44 121.058 1.50 +BTJ C48 C43 C44 117.884 1.50 +BTJ C43 C44 C45 121.473 1.50 +BTJ C43 C44 H44 119.324 1.50 +BTJ C45 C44 H44 119.203 1.50 +BTJ C44 C45 C46 119.677 1.50 +BTJ C44 C45 H45 120.186 1.50 +BTJ C46 C45 H45 120.138 1.50 +BTJ C45 C46 O10 120.091 3.00 +BTJ C45 C46 C47 119.817 1.50 +BTJ O10 C46 C47 120.091 3.00 +BTJ C46 C47 C48 119.677 1.50 +BTJ C46 C47 H47 120.138 1.50 +BTJ C48 C47 H47 120.186 1.50 +BTJ C43 C48 C47 121.473 1.50 +BTJ C43 C48 H48 119.324 1.50 +BTJ C47 C48 H48 119.203 1.50 +BTJ O10 C49 C50 109.078 3.00 +BTJ O10 C49 H49 109.776 1.50 +BTJ O10 C49 H49A 109.776 1.50 +BTJ C50 C49 H49 109.908 1.50 +BTJ C50 C49 H49A 109.908 1.50 +BTJ H49 C49 H49A 108.452 1.50 +BTJ C49 C50 C51 120.643 1.89 +BTJ C49 C50 C55 120.643 1.89 +BTJ C51 C50 C55 118.713 1.50 +BTJ C50 C51 C52 120.467 1.50 +BTJ C50 C51 H51 119.749 1.50 +BTJ C52 C51 H51 119.783 1.50 +BTJ C51 C52 C53 120.220 1.50 +BTJ C51 C52 H52 119.835 1.50 +BTJ C53 C52 H52 119.945 1.50 +BTJ C52 C53 C54 119.912 1.50 +BTJ C52 C53 H53 120.044 1.50 +BTJ C54 C53 H53 120.044 1.50 +BTJ C53 C54 C55 120.220 1.50 +BTJ C53 C54 H54 119.945 1.50 +BTJ C55 C54 H54 119.835 1.50 +BTJ C50 C55 C54 120.467 1.50 +BTJ C50 C55 H55 119.749 1.50 +BTJ C54 C55 H55 119.783 1.50 +BTJ C11 N3 C26 121.281 2.58 +BTJ C11 N3 H46 119.282 3.00 +BTJ C26 N3 H46 119.437 1.59 +BTJ N3 C26 C24 111.162 3.00 +BTJ N3 C26 C27 110.740 2.58 +BTJ N3 C26 H471 107.845 1.50 +BTJ C24 C26 C27 110.355 2.79 +BTJ C24 C26 H471 109.218 1.50 +BTJ C27 C26 H471 108.286 1.50 +BTJ C26 C24 O7 120.541 3.00 +BTJ C26 C24 N4 116.261 2.67 +BTJ O7 C24 N4 123.198 1.50 +BTJ C24 N4 H481 119.943 3.00 +BTJ C24 N4 H491 119.943 3.00 +BTJ H481 N4 H491 120.114 3.00 +BTJ C26 C27 C28 114.171 2.05 +BTJ C26 C27 H50 108.732 1.50 +BTJ C26 C27 H511 108.732 1.50 +BTJ C28 C27 H50 108.413 1.50 +BTJ C28 C27 H511 108.413 1.50 +BTJ H50 C27 H511 107.655 1.50 +BTJ C27 C28 C29 113.403 3.00 +BTJ C27 C28 H521 108.381 1.50 +BTJ C27 C28 H531 108.381 1.50 +BTJ C29 C28 H521 108.819 1.50 +BTJ C29 C28 H531 108.819 1.50 +BTJ H521 C28 H531 107.566 1.82 +BTJ C28 C29 C30 113.186 3.00 +BTJ C28 C29 H541 108.993 1.92 +BTJ C28 C29 H551 108.993 1.92 +BTJ C30 C29 H541 108.991 1.50 +BTJ C30 C29 H551 108.991 1.50 +BTJ H541 C29 H551 107.958 2.23 +BTJ C29 C30 N7 112.594 1.78 +BTJ C29 C30 H561 109.172 2.35 +BTJ C29 C30 H57 109.172 2.35 +BTJ N7 C30 H561 108.989 1.50 +BTJ N7 C30 H57 108.989 1.50 +BTJ H561 C30 H57 107.932 1.94 +BTJ C30 N7 C32 124.354 3.00 +BTJ C30 N7 H58 118.140 3.00 +BTJ C32 N7 H58 117.506 3.00 +BTJ N7 C32 C31 116.724 2.00 +BTJ N7 C32 O8 121.672 1.50 +BTJ C31 C32 O8 121.605 1.50 +BTJ C32 C31 C33 112.779 1.69 +BTJ C32 C31 H59 108.933 1.50 +BTJ C32 C31 H60 108.933 1.50 +BTJ C33 C31 H59 108.951 1.50 +BTJ C33 C31 H60 108.951 1.50 +BTJ H59 C31 H60 107.827 1.56 +BTJ C31 C33 C34 112.997 3.00 +BTJ C31 C33 H61 108.843 1.50 +BTJ C31 C33 H62 108.843 1.50 +BTJ C34 C33 H61 108.822 1.50 +BTJ C34 C33 H62 108.822 1.50 +BTJ H61 C33 H62 107.566 1.82 +BTJ C33 C34 C35 113.216 3.00 +BTJ C33 C34 H63 109.283 1.50 +BTJ C33 C34 H64 109.283 1.50 +BTJ C35 C34 H63 108.996 1.50 +BTJ C35 C34 H64 108.996 1.50 +BTJ H63 C34 H64 107.484 3.00 +BTJ C34 C35 C36 180.000 3.00 +BTJ C35 C36 H65 180.000 3.00 +BTJ C25 C12 C13 121.030 1.50 +BTJ C25 C12 C17 121.030 1.50 +BTJ C13 C12 C17 117.940 1.50 +BTJ C12 C13 C14 121.085 1.50 +BTJ C12 C13 H591 119.382 1.50 +BTJ C14 C13 H591 119.533 1.50 +BTJ C13 C14 C15 120.465 1.50 +BTJ C13 C14 H601 119.703 1.50 +BTJ C15 C14 H601 119.832 1.50 +BTJ C14 C15 C16 118.958 1.50 +BTJ C14 C15 C18 120.521 3.00 +BTJ C16 C15 C18 120.521 3.00 +BTJ C15 C16 C17 120.465 1.50 +BTJ C15 C16 H611 119.832 1.50 +BTJ C17 C16 H611 119.703 1.50 +BTJ C16 C17 C12 121.085 1.50 +BTJ C16 C17 H621 119.533 1.50 +BTJ C12 C17 H621 119.382 1.50 +BTJ C15 C18 C19 120.148 1.52 +BTJ C15 C18 O5 119.926 1.66 +BTJ C19 C18 O5 119.926 1.66 +BTJ C18 C19 C20 120.486 3.00 +BTJ C18 C19 C37 120.486 3.00 +BTJ C20 C19 C37 119.028 1.50 +BTJ C19 C20 C21 120.285 1.50 +BTJ C19 C20 H631 119.898 1.50 +BTJ C21 C20 H631 119.817 1.50 +BTJ C20 C21 C22 120.236 1.50 +BTJ C20 C21 H641 119.827 1.50 +BTJ C22 C21 H641 119.937 1.50 +BTJ C21 C22 C23 119.929 1.50 +BTJ C21 C22 H651 120.036 1.50 +BTJ C23 C22 H651 120.036 1.50 +BTJ C22 C23 C37 120.236 1.50 +BTJ C22 C23 H66 119.937 1.50 +BTJ C37 C23 H66 119.827 1.50 +BTJ C23 C37 C19 120.285 1.50 +BTJ C23 C37 H67 119.817 1.50 +BTJ C19 C37 H67 119.898 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -580,74 +721,73 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BTJ sp3_sp3_1 H1 C1 C2 N5 180.000 10.0 3 -BTJ sp2_sp2_7 O9 C39 N5 C2 0.000 5.0 2 -BTJ sp3_sp3_28 O2 C6 C7 O3 180.000 10.0 3 -BTJ sp3_sp3_37 C40 C41 N6 HN6 180.000 10.0 3 -BTJ sp2_sp3_26 N2 C9 C8 O3 120.000 10.0 6 -BTJ sp2_sp3_31 N3 C11 C10 N2 0.000 10.0 6 -BTJ sp3_sp3_46 N2 C10 C25 C12 180.000 10.0 3 -BTJ sp2_sp2_17 C45 C46 O10 C49 180.000 5.0 2 -BTJ sp3_sp3_55 C50 C49 O10 C46 180.000 10.0 3 -BTJ sp2_sp2_1 C2 C3 N1 C4 180.000 5.0 2 -BTJ sp2_sp3_2 C3 N1 C4 C5 120.000 10.0 6 -BTJ sp2_sp2_13 C10 C11 N3 C26 180.000 5.0 2 -BTJ sp3_sp3_58 C39 C40 O11 HO11 180.000 10.0 3 -BTJ sp2_sp3_38 C13 C12 C25 C10 -90.000 10.0 6 -BTJ sp2_sp3_43 N5 C39 C40 O11 0.000 10.0 6 -BTJ sp3_sp3_61 O11 C40 C41 N6 180.000 10.0 3 -BTJ sp3_sp3_70 N6 C41 C42 C43 180.000 10.0 3 -BTJ sp2_sp3_50 C48 C43 C42 C41 -90.000 10.0 6 -BTJ const_83 C42 C43 C44 C45 180.000 10.0 2 -BTJ const_43 C42 C43 C48 C47 180.000 10.0 2 -BTJ const_57 C43 C44 C45 C46 0.000 10.0 2 -BTJ const_54 C44 C45 C46 O10 180.000 10.0 2 -BTJ const_51 O10 C46 C47 C48 180.000 10.0 2 -BTJ const_45 C46 C47 C48 C43 0.000 10.0 2 -BTJ sp2_sp3_56 C51 C50 C49 O10 -90.000 10.0 6 -BTJ const_63 C49 C50 C51 C52 180.000 10.0 2 -BTJ const_87 C49 C50 C55 C54 180.000 10.0 2 -BTJ const_65 C50 C51 C52 C53 0.000 10.0 2 -BTJ const_69 C51 C52 C53 C54 0.000 10.0 2 -BTJ const_73 C52 C53 C54 C55 0.000 10.0 2 -BTJ const_77 C53 C54 C55 C50 0.000 10.0 2 -BTJ sp2_sp3_7 C39 N5 C2 C1 0.000 10.0 6 -BTJ sp2_sp3_13 N1 C3 C2 C1 0.000 10.0 6 -BTJ sp2_sp3_61 C11 N3 C26 C24 0.000 10.0 6 -BTJ sp2_sp3_67 O7 C24 C26 N3 0.000 10.0 6 -BTJ sp3_sp3_79 N3 C26 C27 C28 180.000 10.0 3 -BTJ sp2_sp3_73 C26 C24 N4 H481 0.000 10.0 6 -BTJ sp3_sp3_88 C26 C27 C28 C29 180.000 10.0 3 -BTJ sp3_sp3_97 C27 C28 C29 C30 180.000 10.0 3 -BTJ sp3_sp3_106 C28 C29 C30 N7 180.000 10.0 3 -BTJ sp2_sp3_80 C32 N7 C30 C29 120.000 10.0 6 -BTJ sp2_sp2_9 C8 C9 N2 C10 180.000 5.0 2 -BTJ sp2_sp3_19 C9 N2 C10 C25 0.000 10.0 6 -BTJ sp2_sp2_19 C31 C32 N7 C30 180.000 5.0 2 -BTJ sp2_sp3_86 N7 C32 C31 C33 120.000 10.0 6 -BTJ sp3_sp3_115 C32 C31 C33 C34 180.000 10.0 3 -BTJ sp3_sp3_124 C31 C33 C34 C35 180.000 10.0 3 -BTJ sp3_sp3_133 C36 C35 C34 C33 180.000 10.0 3 -BTJ other_tor_1 C34 C35 C36 H65 180.000 10.0 1 -BTJ const_sp2_sp2_3 C25 C12 C13 C14 180.000 5.0 2 -BTJ const_91 C25 C12 C17 C16 180.000 10.0 2 -BTJ const_sp2_sp2_5 C12 C13 C14 C15 0.000 5.0 2 -BTJ sp3_sp3_10 C4 C5 O2 C6 180.000 10.0 3 -BTJ sp3_sp3_13 C7 C6 O2 C5 180.000 10.0 3 -BTJ const_10 C13 C14 C15 C18 180.000 10.0 2 -BTJ const_15 C18 C15 C16 C17 180.000 10.0 2 -BTJ sp2_sp2_24 C14 C15 C18 O5 0.000 5.0 2 -BTJ const_17 C15 C16 C17 C12 0.000 10.0 2 -BTJ sp2_sp2_29 O5 C18 C19 C20 0.000 5.0 2 -BTJ const_23 C18 C19 C20 C21 180.000 10.0 2 -BTJ const_95 C18 C19 C37 C23 180.000 10.0 2 -BTJ const_25 C19 C20 C21 C22 0.000 10.0 2 -BTJ const_29 C20 C21 C22 C23 0.000 10.0 2 -BTJ const_33 C21 C22 C23 C37 0.000 10.0 2 -BTJ const_37 C22 C23 C37 C19 0.000 10.0 2 -BTJ sp3_sp3_43 C6 C7 O3 C8 180.000 10.0 3 -BTJ sp3_sp3_16 C9 C8 O3 C7 180.000 10.0 3 -BTJ sp3_sp3_19 N1 C4 C5 O2 180.000 10.0 3 +BTJ sp3_sp3_1 H1 C1 C2 N5 180.000 10.0 3 +BTJ sp2_sp2_1 O9 C39 N5 C2 0.000 5.0 2 +BTJ sp3_sp3_2 O2 C6 C7 O3 180.000 10.0 3 +BTJ sp3_sp3_3 C40 C41 N6 HN6 180.000 10.0 3 +BTJ sp2_sp3_1 N2 C9 C8 O3 120.000 20.0 6 +BTJ sp2_sp3_2 N3 C11 C10 N2 0.000 20.0 6 +BTJ sp3_sp3_4 N2 C10 C25 C12 180.000 10.0 3 +BTJ sp2_sp2_2 C45 C46 O10 C49 180.000 5.0 2 +BTJ sp2_sp3_3 C50 C49 O10 C46 180.000 20.0 3 +BTJ sp2_sp2_3 C2 C3 N1 C4 180.000 5.0 2 +BTJ sp2_sp3_4 C3 N1 C4 C5 120.000 20.0 6 +BTJ sp2_sp2_4 C10 C11 N3 C26 180.000 5.0 2 +BTJ sp3_sp3_5 C39 C40 O11 HO11 180.000 10.0 3 +BTJ sp2_sp3_5 C13 C12 C25 C10 -90.000 20.0 6 +BTJ sp2_sp3_6 N5 C39 C40 O11 0.000 20.0 6 +BTJ sp3_sp3_6 O11 C40 C41 N6 180.000 10.0 3 +BTJ sp3_sp3_7 N6 C41 C42 C43 180.000 10.0 3 +BTJ sp2_sp3_7 C48 C43 C42 C41 -90.000 20.0 6 +BTJ const_0 C42 C43 C44 C45 180.000 0.0 1 +BTJ const_1 C42 C43 C48 C47 180.000 0.0 1 +BTJ const_2 C43 C44 C45 C46 0.000 0.0 1 +BTJ const_3 C44 C45 C46 O10 180.000 0.0 1 +BTJ const_4 O10 C46 C47 C48 180.000 0.0 1 +BTJ const_5 C46 C47 C48 C43 0.000 0.0 1 +BTJ sp2_sp3_8 C51 C50 C49 O10 -90.000 20.0 6 +BTJ const_6 C49 C50 C51 C52 180.000 0.0 1 +BTJ const_7 C49 C50 C55 C54 180.000 0.0 1 +BTJ const_8 C50 C51 C52 C53 0.000 0.0 1 +BTJ const_9 C51 C52 C53 C54 0.000 0.0 1 +BTJ const_10 C52 C53 C54 C55 0.000 0.0 1 +BTJ const_11 C53 C54 C55 C50 0.000 0.0 1 +BTJ sp2_sp3_9 C39 N5 C2 C1 0.000 20.0 6 +BTJ sp2_sp3_10 N1 C3 C2 C1 0.000 20.0 6 +BTJ sp2_sp3_11 C11 N3 C26 C24 120.000 20.0 6 +BTJ sp2_sp3_12 O7 C24 C26 N3 0.000 20.0 6 +BTJ sp3_sp3_8 N3 C26 C27 C28 60.000 10.0 3 +BTJ sp2_sp2_5 C26 C24 N4 H481 180.000 5.0 2 +BTJ sp3_sp3_9 C26 C27 C28 C29 180.000 10.0 3 +BTJ sp3_sp3_10 C27 C28 C29 C30 180.000 10.0 3 +BTJ sp3_sp3_11 C28 C29 C30 N7 180.000 10.0 3 +BTJ sp2_sp3_13 C32 N7 C30 C29 120.000 20.0 6 +BTJ sp2_sp2_6 C8 C9 N2 C10 180.000 5.0 2 +BTJ sp2_sp3_14 C9 N2 C10 C25 0.000 20.0 6 +BTJ sp2_sp2_7 C31 C32 N7 C30 180.000 5.0 2 +BTJ sp2_sp3_15 N7 C32 C31 C33 120.000 20.0 6 +BTJ sp3_sp3_12 C32 C31 C33 C34 180.000 10.0 3 +BTJ sp3_sp3_13 C31 C33 C34 C35 180.000 10.0 3 +BTJ const_12 C25 C12 C13 C14 180.000 0.0 1 +BTJ const_13 C25 C12 C17 C16 180.000 0.0 1 +BTJ const_14 C12 C13 C14 C15 0.000 0.0 1 +BTJ sp3_sp3_14 C4 C5 O2 C6 180.000 10.0 3 +BTJ sp3_sp3_15 C7 C6 O2 C5 180.000 10.0 3 +BTJ const_15 C13 C14 C15 C18 180.000 0.0 1 +BTJ const_16 C18 C15 C16 C17 180.000 0.0 1 +BTJ sp2_sp2_8 C14 C15 C18 O5 0.000 5.0 2 +BTJ const_17 C15 C16 C17 C12 0.000 0.0 1 +BTJ sp2_sp2_9 O5 C18 C19 C20 0.000 5.0 2 +BTJ const_18 C18 C19 C20 C21 180.000 0.0 1 +BTJ const_19 C18 C19 C37 C23 180.000 0.0 1 +BTJ const_20 C19 C20 C21 C22 0.000 0.0 1 +BTJ const_21 C20 C21 C22 C23 0.000 0.0 1 +BTJ const_22 C21 C22 C23 C37 0.000 0.0 1 +BTJ const_23 C22 C23 C37 C19 0.000 0.0 1 +BTJ sp3_sp3_16 C6 C7 O3 C8 180.000 10.0 3 +BTJ sp3_sp3_17 C9 C8 O3 C7 180.000 10.0 3 +BTJ sp3_sp3_18 N1 C4 C5 O2 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -656,131 +796,170 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -BTJ chir_1 C2 N5 C3 C1 positive -BTJ chir_2 C10 N2 C11 C25 positive -BTJ chir_3 C40 O11 C39 C41 positive -BTJ chir_4 C41 N6 C40 C42 negative -BTJ chir_5 C26 N3 C24 C27 negative +BTJ chir_1 C2 N5 C3 C1 positive +BTJ chir_2 C10 N2 C11 C25 positive +BTJ chir_3 C40 O11 C39 C41 positive +BTJ chir_4 C41 N6 C40 C42 negative +BTJ chir_5 C26 N3 C24 C27 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -BTJ plan-1 C42 0.020 -BTJ plan-1 C43 0.020 -BTJ plan-1 C44 0.020 -BTJ plan-1 C45 0.020 -BTJ plan-1 C46 0.020 -BTJ plan-1 C47 0.020 -BTJ plan-1 C48 0.020 -BTJ plan-1 H44 0.020 -BTJ plan-1 H45 0.020 -BTJ plan-1 H47 0.020 -BTJ plan-1 H48 0.020 -BTJ plan-1 O10 0.020 -BTJ plan-2 C49 0.020 -BTJ plan-2 C50 0.020 -BTJ plan-2 C51 0.020 -BTJ plan-2 C52 0.020 -BTJ plan-2 C53 0.020 -BTJ plan-2 C54 0.020 -BTJ plan-2 C55 0.020 -BTJ plan-2 H51 0.020 -BTJ plan-2 H52 0.020 -BTJ plan-2 H53 0.020 -BTJ plan-2 H54 0.020 -BTJ plan-2 H55 0.020 -BTJ plan-3 C12 0.020 -BTJ plan-3 C13 0.020 -BTJ plan-3 C14 0.020 -BTJ plan-3 C15 0.020 -BTJ plan-3 C16 0.020 -BTJ plan-3 C17 0.020 -BTJ plan-3 C18 0.020 -BTJ plan-3 C25 0.020 -BTJ plan-3 H591 0.020 -BTJ plan-3 H601 0.020 -BTJ plan-3 H611 0.020 -BTJ plan-3 H621 0.020 -BTJ plan-4 C18 0.020 -BTJ plan-4 C19 0.020 -BTJ plan-4 C20 0.020 -BTJ plan-4 C21 0.020 -BTJ plan-4 C22 0.020 -BTJ plan-4 C23 0.020 -BTJ plan-4 C37 0.020 -BTJ plan-4 H631 0.020 -BTJ plan-4 H641 0.020 -BTJ plan-4 H651 0.020 -BTJ plan-4 H66 0.020 -BTJ plan-4 H67 0.020 -BTJ plan-5 C3 0.020 -BTJ plan-5 C4 0.020 -BTJ plan-5 HN1 0.020 -BTJ plan-5 N1 0.020 -BTJ plan-6 C10 0.020 -BTJ plan-6 C9 0.020 -BTJ plan-6 HN2 0.020 -BTJ plan-6 N2 0.020 -BTJ plan-7 C2 0.020 -BTJ plan-7 C3 0.020 -BTJ plan-7 N1 0.020 -BTJ plan-7 O1 0.020 -BTJ plan-8 C2 0.020 -BTJ plan-8 C39 0.020 -BTJ plan-8 HN5 0.020 -BTJ plan-8 N5 0.020 -BTJ plan-9 C8 0.020 -BTJ plan-9 C9 0.020 -BTJ plan-9 N2 0.020 -BTJ plan-9 O4 0.020 -BTJ plan-10 C10 0.020 -BTJ plan-10 C11 0.020 -BTJ plan-10 N3 0.020 -BTJ plan-10 O6 0.020 -BTJ plan-11 C39 0.020 -BTJ plan-11 C40 0.020 -BTJ plan-11 N5 0.020 -BTJ plan-11 O9 0.020 -BTJ plan-12 C11 0.020 -BTJ plan-12 C26 0.020 -BTJ plan-12 H46 0.020 -BTJ plan-12 N3 0.020 -BTJ plan-13 C24 0.020 -BTJ plan-13 C26 0.020 -BTJ plan-13 N4 0.020 -BTJ plan-13 O7 0.020 -BTJ plan-14 C30 0.020 -BTJ plan-14 C32 0.020 -BTJ plan-14 H58 0.020 -BTJ plan-14 N7 0.020 -BTJ plan-15 C31 0.020 -BTJ plan-15 C32 0.020 -BTJ plan-15 N7 0.020 -BTJ plan-15 O8 0.020 -BTJ plan-16 C15 0.020 -BTJ plan-16 C18 0.020 -BTJ plan-16 C19 0.020 -BTJ plan-16 O5 0.020 +BTJ plan-1 C42 0.020 +BTJ plan-1 C43 0.020 +BTJ plan-1 C44 0.020 +BTJ plan-1 C45 0.020 +BTJ plan-1 C46 0.020 +BTJ plan-1 C47 0.020 +BTJ plan-1 C48 0.020 +BTJ plan-1 H44 0.020 +BTJ plan-1 H45 0.020 +BTJ plan-1 H47 0.020 +BTJ plan-1 H48 0.020 +BTJ plan-1 O10 0.020 +BTJ plan-2 C49 0.020 +BTJ plan-2 C50 0.020 +BTJ plan-2 C51 0.020 +BTJ plan-2 C52 0.020 +BTJ plan-2 C53 0.020 +BTJ plan-2 C54 0.020 +BTJ plan-2 C55 0.020 +BTJ plan-2 H51 0.020 +BTJ plan-2 H52 0.020 +BTJ plan-2 H53 0.020 +BTJ plan-2 H54 0.020 +BTJ plan-2 H55 0.020 +BTJ plan-3 C12 0.020 +BTJ plan-3 C13 0.020 +BTJ plan-3 C14 0.020 +BTJ plan-3 C15 0.020 +BTJ plan-3 C16 0.020 +BTJ plan-3 C17 0.020 +BTJ plan-3 C18 0.020 +BTJ plan-3 C25 0.020 +BTJ plan-3 H591 0.020 +BTJ plan-3 H601 0.020 +BTJ plan-3 H611 0.020 +BTJ plan-3 H621 0.020 +BTJ plan-4 C18 0.020 +BTJ plan-4 C19 0.020 +BTJ plan-4 C20 0.020 +BTJ plan-4 C21 0.020 +BTJ plan-4 C22 0.020 +BTJ plan-4 C23 0.020 +BTJ plan-4 C37 0.020 +BTJ plan-4 H631 0.020 +BTJ plan-4 H641 0.020 +BTJ plan-4 H651 0.020 +BTJ plan-4 H66 0.020 +BTJ plan-4 H67 0.020 +BTJ plan-5 C3 0.020 +BTJ plan-5 C4 0.020 +BTJ plan-5 HN1 0.020 +BTJ plan-5 N1 0.020 +BTJ plan-6 C10 0.020 +BTJ plan-6 C9 0.020 +BTJ plan-6 HN2 0.020 +BTJ plan-6 N2 0.020 +BTJ plan-7 C2 0.020 +BTJ plan-7 C3 0.020 +BTJ plan-7 N1 0.020 +BTJ plan-7 O1 0.020 +BTJ plan-8 C2 0.020 +BTJ plan-8 C39 0.020 +BTJ plan-8 HN5 0.020 +BTJ plan-8 N5 0.020 +BTJ plan-9 C8 0.020 +BTJ plan-9 C9 0.020 +BTJ plan-9 N2 0.020 +BTJ plan-9 O4 0.020 +BTJ plan-10 C10 0.020 +BTJ plan-10 C11 0.020 +BTJ plan-10 N3 0.020 +BTJ plan-10 O6 0.020 +BTJ plan-11 C39 0.020 +BTJ plan-11 C40 0.020 +BTJ plan-11 N5 0.020 +BTJ plan-11 O9 0.020 +BTJ plan-12 C11 0.020 +BTJ plan-12 C26 0.020 +BTJ plan-12 H46 0.020 +BTJ plan-12 N3 0.020 +BTJ plan-13 C24 0.020 +BTJ plan-13 C26 0.020 +BTJ plan-13 N4 0.020 +BTJ plan-13 O7 0.020 +BTJ plan-14 C24 0.020 +BTJ plan-14 H481 0.020 +BTJ plan-14 H491 0.020 +BTJ plan-14 N4 0.020 +BTJ plan-15 C30 0.020 +BTJ plan-15 C32 0.020 +BTJ plan-15 H58 0.020 +BTJ plan-15 N7 0.020 +BTJ plan-16 C31 0.020 +BTJ plan-16 C32 0.020 +BTJ plan-16 N7 0.020 +BTJ plan-16 O8 0.020 +BTJ plan-17 C15 0.020 +BTJ plan-17 C18 0.020 +BTJ plan-17 C19 0.020 +BTJ plan-17 O5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +BTJ ring-1 C43 YES +BTJ ring-1 C44 YES +BTJ ring-1 C45 YES +BTJ ring-1 C46 YES +BTJ ring-1 C47 YES +BTJ ring-1 C48 YES +BTJ ring-2 C50 YES +BTJ ring-2 C51 YES +BTJ ring-2 C52 YES +BTJ ring-2 C53 YES +BTJ ring-2 C54 YES +BTJ ring-2 C55 YES +BTJ ring-3 C12 YES +BTJ ring-3 C13 YES +BTJ ring-3 C14 YES +BTJ ring-3 C15 YES +BTJ ring-3 C16 YES +BTJ ring-3 C17 YES +BTJ ring-4 C19 YES +BTJ ring-4 C20 YES +BTJ ring-4 C21 YES +BTJ ring-4 C22 YES +BTJ ring-4 C23 YES +BTJ ring-4 C37 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -BTJ SMILES ACDLabs 12.01 O=C(N)C(NC(=O)C(NC(=O)COCCOCCNC(=O)C(NC(=O)C(O)C(N)Cc2ccc(OCc1ccccc1)cc2)C)Cc4ccc(C(=O)c3ccccc3)cc4)CCCCNC(=O)CCCC#C -BTJ InChI InChI 1.03 InChI=1S/C54H67N7O11/c1-3-4-7-19-47(62)57-28-13-12-18-45(51(56)66)61-53(68)46(34-39-20-24-42(25-21-39)49(64)41-16-10-6-11-17-41)60-48(63)36-71-32-31-70-30-29-58-52(67)37(2)59-54(69)50(65)44(55)33-38-22-26-43(27-23-38)72-35-40-14-8-5-9-15-40/h1,5-6,8-11,14-17,20-27,37,44-46,50,65H,4,7,12-13,18-19,28-36,55H2,2H3,(H2,56,66)(H,57,62)(H,58,67)(H,59,69)(H,60,63)(H,61,68)/t37-,44+,45?,46+,50+/m0/s1 -BTJ InChIKey InChI 1.03 LWTJZKFAFDMVBX-QYMMKXOHSA-N -BTJ SMILES_CANONICAL CACTVS 3.370 C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCOCCOCC(=O)N[C@@H](Cc3ccc(cc3)C(=O)c4ccccc4)C(=O)NC(CCCCNC(=O)CCCC#C)C(N)=O -BTJ SMILES CACTVS 3.370 C[CH](NC(=O)[CH](O)[CH](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCOCCOCC(=O)N[CH](Cc3ccc(cc3)C(=O)c4ccccc4)C(=O)NC(CCCCNC(=O)CCCC#C)C(N)=O -BTJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 C[C@@H](C(=O)NCCOCCOCC(=O)N[C@@H](Cc1ccc(cc1)C(=O)c2ccccc2)C(=O)NC(CCCCNC(=O)CCCC#C)C(=O)N)NC(=O)[C@H]([C@@H](Cc3ccc(cc3)OCc4ccccc4)N)O -BTJ SMILES "OpenEye OEToolkits" 1.7.2 CC(C(=O)NCCOCCOCC(=O)NC(Cc1ccc(cc1)C(=O)c2ccccc2)C(=O)NC(CCCCNC(=O)CCCC#C)C(=O)N)NC(=O)C(C(Cc3ccc(cc3)OCc4ccccc4)N)O +BTJ SMILES ACDLabs 12.01 "O=C(N)C(NC(=O)C(NC(=O)COCCOCCNC(=O)C(NC(=O)C(O)C(N)Cc2ccc(OCc1ccccc1)cc2)C)Cc4ccc(C(=O)c3ccccc3)cc4)CCCCNC(=O)CCCC#C" +BTJ InChI InChI 1.03 +;InChI=1S/C54H67N7O11/c1-3-4-7-19-47(62)57-28-13-12-18-45(51(56)66)61-53(68)46(34-39-20-24-42(25-21-39)49(64)41-16-10-6-11-17-41)60-48(63)36-71-32-31-70-30-29-58-52(67)37(2)59-54(69)50(65)44(55)33-38-22-26-43(27-23-38)72-35-40-14-8-5-9-15-40/h1,5-6,8-11,14-17,20-27,37,44-46,50,65H,4,7,12-13,18-19,28-36,55H2,2H3,(H2,56,66)(H,57,62)(H,58,67)(H,59,69)(H,60,63)(H,61,68)/t37-,44+,45?,46+,50+/m0/s1 +; +BTJ InChIKey InChI 1.03 LWTJZKFAFDMVBX-QYMMKXOHSA-N +BTJ SMILES_CANONICAL CACTVS 3.370 "C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCOCCOCC(=O)N[C@@H](Cc3ccc(cc3)C(=O)c4ccccc4)C(=O)NC(CCCCNC(=O)CCCC#C)C(N)=O" +BTJ SMILES CACTVS 3.370 "C[CH](NC(=O)[CH](O)[CH](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCOCCOCC(=O)N[CH](Cc3ccc(cc3)C(=O)c4ccccc4)C(=O)NC(CCCCNC(=O)CCCC#C)C(N)=O" +BTJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C[C@@H](C(=O)NCCOCCOCC(=O)N[C@@H](Cc1ccc(cc1)C(=O)c2ccccc2)C(=O)NC(CCCCNC(=O)CCCC#C)C(=O)N)NC(=O)[C@H]([C@@H](Cc3ccc(cc3)OCc4ccccc4)N)O" +BTJ SMILES "OpenEye OEToolkits" 1.7.2 "CC(C(=O)NCCOCCOCC(=O)NC(Cc1ccc(cc1)C(=O)c2ccccc2)C(=O)NC(CCCCNC(=O)CCCC#C)C(=O)N)NC(=O)C(C(Cc3ccc(cc3)OCc4ccccc4)N)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -BTJ acedrg 243 "dictionary generator" -BTJ acedrg_database 11 "data source" -BTJ rdkit 2017.03.2 "Chemoinformatics tool" -BTJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BTJ acedrg 326 "dictionary generator" +BTJ acedrg_database 12 "data source" +BTJ rdkit 2023.03.3 "Chemoinformatics tool" +BTJ servalcat 0.4.120 'optimization tool' diff --git a/b/BWE.cif b/b/BWE.cif index 89871dffc..0701be099 100644 --- a/b/BWE.cif +++ b/b/BWE.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,145 +7,209 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BWE BWE (2~{R})-2-acetamido-~{N}-[4-(5-cyano-3-fluoranyl-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide NON-POLYMER 57 35 . -# +BWE BWE "(2~{R})-2-acetamido-~{N}-[4-(5-cyano-3-fluoranyl-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide" NON-POLYMER 57 35 . + data_comp_BWE -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BWE C1 C CH3 0 -26.239 -1.313 -17.865 -BWE C2 C CH2 0 -25.147 -1.993 -17.069 -BWE O4 O O 0 -26.869 -3.750 -16.200 -BWE O5 O O 0 -24.670 -3.638 -15.106 -BWE C7 C CR16 0 -25.584 -1.277 -13.568 -BWE C8 C CR16 0 -26.091 -0.349 -12.673 -BWE C9 C CR6 0 -27.406 0.098 -12.761 -BWE C10 C CR16 0 -28.212 -0.417 -13.773 -BWE C11 C CR16 0 -27.724 -1.347 -14.677 -BWE C12 C CH1 0 -27.958 1.116 -11.771 -BWE C14 C C 0 -28.572 1.209 -9.384 -BWE C16 C CH3 0 -28.322 0.660 -8.015 -BWE C20 C CR5 0 -27.807 4.617 -13.037 -BWE C21 C CR15 0 -28.293 4.931 -14.293 -BWE C22 C CR5 0 -27.726 6.187 -14.781 -BWE C27 C CR6 0 -27.942 6.682 -18.509 -BWE C31 C CR6 0 -28.743 8.007 -16.194 -BWE C33 C CH3 0 -28.391 9.803 -14.657 -BWE C34 C CSP 0 -27.525 5.994 -19.705 -BWE S3 S S3 0 -25.775 -2.959 -15.718 -BWE C6 C CR6 0 -26.407 -1.774 -14.570 -BWE N13 N NH1 0 -27.825 0.689 -10.374 -BWE O15 O O 0 -29.414 2.085 -9.576 -BWE C17 C C 0 -27.276 2.490 -11.951 -BWE O18 O O 0 -26.061 2.613 -11.798 -BWE N19 N NH1 0 -28.104 3.531 -12.247 -BWE C23 C CR15 0 -26.843 6.747 -13.849 -BWE S24 S S2 0 -26.743 5.784 -12.495 -BWE C25 C CR6 0 -28.047 6.787 -16.088 -BWE C26 C CR16 0 -27.652 6.136 -17.257 -BWE C28 C CR16 0 -28.636 7.896 -18.604 -BWE C29 C CR6 0 -29.022 8.532 -17.460 -BWE F30 F F 0 -29.693 9.703 -17.547 -BWE O32 O O2 0 -29.137 8.656 -15.054 -BWE N35 N NSP 0 -27.186 5.488 -20.680 -BWE H1 H H 0 -25.844 -0.818 -18.598 -BWE H2 H H 0 -26.726 -0.704 -17.290 -BWE H3 H H 0 -26.847 -1.980 -18.218 -BWE H4 H H 0 -24.541 -1.318 -16.707 -BWE H5 H H 0 -24.638 -2.584 -17.657 -BWE H6 H H 0 -24.693 -1.565 -13.495 -BWE H7 H H 0 -25.531 -0.013 -11.993 -BWE H8 H H 0 -29.107 -0.130 -13.849 -BWE H9 H H 0 -28.280 -1.682 -15.356 -BWE H10 H H 0 -28.924 1.228 -11.968 -BWE H11 H H 0 -27.368 0.658 -7.834 -BWE H12 H H 0 -28.661 -0.248 -7.961 -BWE H13 H H 0 -28.773 1.211 -7.356 -BWE H14 H H 0 -28.908 4.411 -14.781 -BWE H15 H H 0 -28.462 10.488 -15.341 -BWE H16 H H 0 -27.458 9.559 -14.540 -BWE H17 H H 0 -28.744 10.143 -13.820 -BWE H18 H H 0 -27.238 0.075 -10.175 -BWE H19 H H 0 -28.908 3.528 -11.893 -BWE H20 H H 0 -26.351 7.547 -13.922 -BWE H21 H H 0 -27.189 5.329 -17.200 -BWE H22 H H 0 -28.834 8.269 -19.444 +BWE C1 C1 C CH3 0 -25.672 -1.675 -17.683 +BWE C2 C2 C CH2 0 -24.667 -2.383 -16.804 +BWE O4 O1 O O 0 -26.411 -4.164 -15.957 +BWE O5 O2 O O 0 -24.308 -3.880 -14.712 +BWE C7 C3 C CR16 0 -25.352 -1.302 -13.578 +BWE C8 C4 C CR16 0 -25.937 -0.346 -12.770 +BWE C9 C5 C CR6 0 -27.312 -0.137 -12.778 +BWE C10 C6 C CR16 0 -28.090 -0.924 -13.620 +BWE C11 C7 C CR16 0 -27.521 -1.884 -14.435 +BWE C12 C8 C CH1 0 -27.955 0.915 -11.881 +BWE C14 C9 C C 0 -28.674 1.133 -9.529 +BWE C16 C10 C CH3 0 -28.492 0.670 -8.086 +BWE C20 C11 C CR5 0 -27.645 4.311 -13.699 +BWE C21 C12 C CR15 0 -28.177 4.893 -14.838 +BWE C22 C13 C CR5 0 -27.784 6.251 -15.026 +BWE C27 C14 C CR6 0 -28.705 7.156 -18.574 +BWE C31 C15 C CR6 0 -28.463 8.449 -16.106 +BWE C33 C16 C CH3 0 -28.450 10.313 -14.462 +BWE C34 C17 C CSP 0 -28.831 6.485 -19.843 +BWE S3 S1 S S3 0 -25.397 -3.288 -15.438 +BWE C6 C18 C CR6 0 -26.149 -2.071 -14.408 +BWE N13 N1 N NH1 0 -27.869 0.579 -10.459 +BWE O15 O3 O O 0 -29.542 1.984 -9.808 +BWE C17 C19 C C 0 -27.371 2.327 -12.157 +BWE O18 O4 O O 0 -26.464 2.761 -11.446 +BWE N19 N2 N NH1 0 -27.890 3.019 -13.219 +BWE C23 C20 C CR15 0 -26.871 6.637 -14.068 +BWE S24 S2 S S2 0 -26.608 5.424 -12.907 +BWE C25 C21 C CR6 0 -28.161 7.072 -16.204 +BWE C26 C22 C CR16 0 -28.340 6.445 -17.440 +BWE C28 C23 C CR16 0 -28.969 8.515 -18.480 +BWE C29 C24 C CR6 0 -28.843 9.132 -17.271 +BWE F30 F1 F F 0 -29.113 10.459 -17.228 +BWE O32 O5 O O 0 -28.304 8.939 -14.832 +BWE N35 N3 N NSP 0 -28.930 5.952 -20.850 +BWE H1 H1 H H 0 -25.204 -1.213 -18.405 +BWE H2 H2 H H 0 -26.170 -1.026 -17.151 +BWE H3 H3 H H 0 -26.290 -2.328 -18.063 +BWE H4 H4 H H 0 -24.046 -1.726 -16.433 +BWE H5 H5 H H 0 -24.156 -3.016 -17.346 +BWE H6 H6 H H 0 -24.424 -1.430 -13.562 +BWE H7 H7 H H 0 -25.391 0.175 -12.203 +BWE H8 H8 H H 0 -29.026 -0.800 -13.641 +BWE H9 H9 H H 0 -28.061 -2.402 -14.998 +BWE H10 H10 H H 0 -28.914 0.970 -12.122 +BWE H11 H11 H H 0 -27.761 0.037 -8.025 +BWE H12 H12 H H 0 -29.306 0.246 -7.776 +BWE H13 H13 H H 0 -28.298 1.434 -7.523 +BWE H14 H14 H H 0 -28.785 4.445 -15.401 +BWE H15 H15 H H 0 -27.834 10.856 -14.981 +BWE H16 H16 H H 0 -28.251 10.414 -13.517 +BWE H17 H17 H H 0 -29.361 10.600 -14.632 +BWE H18 H18 H H 0 -27.272 -0.001 -10.206 +BWE H19 H19 H H 0 -28.478 2.614 -13.717 +BWE H20 H20 H H 0 -26.465 7.482 -14.017 +BWE H21 H21 H H 0 -28.147 5.532 -17.522 +BWE H22 H22 H H 0 -29.230 9.007 -19.240 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BWE C1 C(CHHS)(H)3 +BWE C2 C(SC[6a]OO)(CH3)(H)2 +BWE O4 O(SC[6a]CO) +BWE O5 O(SC[6a]CO) +BWE C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +BWE C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +BWE C9 C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>} +BWE C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +BWE C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +BWE C12 C(C[6a]C[6a]2)(CNO)(NCH)(H) +BWE C14 C(CH3)(NCH)(O) +BWE C16 C(CNO)(H)3 +BWE C20 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCH){1|C<3>,1|H<1>} +BWE C21 C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)(H){1|H<1>,2|C<3>} +BWE C22 C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[6a]C[6a]2){1|H<1>,1|N<3>,1|O<2>,2|C<3>} +BWE C27 C[6a](C[6a]C[6a]H)2(CN){1|F<1>,2|C<3>} +BWE C31 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]F)(OC){2|H<1>,3|C<3>} +BWE C33 C(OC[6a])(H)3 +BWE C34 C(C[6a]C[6a]2)(N) +BWE S3 S(C[6a]C[6a]2)(CCHH)(O)2 +BWE C6 C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>} +BWE N13 N(CC[6a]CH)(CCO)(H) +BWE O15 O(CCN) +BWE C17 C(CC[6a]HN)(NC[5a]H)(O) +BWE O18 O(CCN) +BWE N19 N(C[5a]C[5a]S[5a])(CCO)(H) +BWE C23 C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){1|H<1>,1|N<3>,2|C<3>} +BWE S24 S[5a](C[5a]C[5a]H)(C[5a]C[5a]N){1|C<3>,1|H<1>} +BWE C25 C[6a](C[5a]C[5a]2)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<2>,1|F<1>,1|S<2>,2|C<3>,2|H<1>} +BWE C26 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|H<1>,1|O<2>,3|C<3>} +BWE C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<3>,1|H<1>,1|O<2>} +BWE C29 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(F){1|C<2>,2|C<3>} +BWE F30 F(C[6a]C[6a]2) +BWE O32 O(C[6a]C[6a]2)(CH3) +BWE N35 N(CC[6a]) +BWE H1 H(CCHH) +BWE H2 H(CCHH) +BWE H3 H(CCHH) +BWE H4 H(CCHS) +BWE H5 H(CCHS) +BWE H6 H(C[6a]C[6a]2) +BWE H7 H(C[6a]C[6a]2) +BWE H8 H(C[6a]C[6a]2) +BWE H9 H(C[6a]C[6a]2) +BWE H10 H(CC[6a]CN) +BWE H11 H(CCHH) +BWE H12 H(CCHH) +BWE H13 H(CCHH) +BWE H14 H(C[5a]C[5a]2) +BWE H15 H(CHHO) +BWE H16 H(CHHO) +BWE H17 H(CHHO) +BWE H18 H(NCC) +BWE H19 H(NC[5a]C) +BWE H20 H(C[5a]C[5a]S[5a]) +BWE H21 H(C[6a]C[6a]2) +BWE H22 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BWE C34 N35 TRIPLE n 1.149 0.0200 1.149 0.0200 -BWE C27 C34 SINGLE n 1.441 0.0104 1.441 0.0104 -BWE C27 C28 DOUBLE y 1.389 0.0159 1.389 0.0159 -BWE C28 C29 SINGLE y 1.361 0.0108 1.361 0.0108 -BWE C27 C26 SINGLE y 1.392 0.0100 1.392 0.0100 -BWE C29 F30 SINGLE n 1.352 0.0137 1.352 0.0137 -BWE C31 C29 DOUBLE y 1.394 0.0148 1.394 0.0148 -BWE C25 C26 DOUBLE y 1.391 0.0100 1.391 0.0100 -BWE O4 S3 DOUBLE n 1.434 0.0100 1.434 0.0100 -BWE C1 C2 SINGLE n 1.511 0.0200 1.511 0.0200 -BWE C31 C25 SINGLE y 1.404 0.0100 1.404 0.0100 -BWE C31 O32 SINGLE n 1.368 0.0104 1.368 0.0104 -BWE C22 C25 SINGLE n 1.472 0.0100 1.472 0.0100 -BWE C2 S3 SINGLE n 1.775 0.0100 1.775 0.0100 -BWE O5 S3 DOUBLE n 1.434 0.0100 1.434 0.0100 -BWE S3 C6 SINGLE n 1.765 0.0100 1.765 0.0100 -BWE C33 O32 SINGLE n 1.424 0.0117 1.424 0.0117 -BWE C21 C22 SINGLE y 1.422 0.0200 1.422 0.0200 -BWE C22 C23 DOUBLE y 1.389 0.0200 1.389 0.0200 -BWE C11 C6 SINGLE y 1.385 0.0100 1.385 0.0100 -BWE C10 C11 DOUBLE y 1.382 0.0100 1.382 0.0100 -BWE C20 C21 DOUBLE y 1.366 0.0199 1.366 0.0199 -BWE C7 C6 DOUBLE y 1.385 0.0100 1.385 0.0100 -BWE C23 S24 SINGLE y 1.695 0.0200 1.695 0.0200 -BWE C9 C10 SINGLE y 1.387 0.0100 1.387 0.0100 -BWE C20 S24 SINGLE y 1.695 0.0200 1.695 0.0200 -BWE C20 N19 SINGLE n 1.374 0.0100 1.374 0.0100 -BWE C7 C8 SINGLE y 1.382 0.0100 1.382 0.0100 -BWE C17 N19 SINGLE n 1.357 0.0146 1.357 0.0146 -BWE C8 C9 DOUBLE y 1.387 0.0100 1.387 0.0100 -BWE C9 C12 SINGLE n 1.520 0.0100 1.520 0.0100 -BWE C12 C17 SINGLE n 1.536 0.0159 1.536 0.0159 -BWE C17 O18 DOUBLE n 1.230 0.0104 1.230 0.0104 -BWE C12 N13 SINGLE n 1.460 0.0129 1.460 0.0129 -BWE C14 N13 SINGLE n 1.336 0.0131 1.336 0.0131 -BWE C14 O15 DOUBLE n 1.229 0.0102 1.229 0.0102 -BWE C14 C16 SINGLE n 1.495 0.0100 1.495 0.0100 -BWE C1 H1 SINGLE n 1.089 0.0100 0.969 0.0134 -BWE C1 H2 SINGLE n 1.089 0.0100 0.969 0.0134 -BWE C1 H3 SINGLE n 1.089 0.0100 0.969 0.0134 -BWE C2 H4 SINGLE n 1.089 0.0100 0.977 0.0100 -BWE C2 H5 SINGLE n 1.089 0.0100 0.977 0.0100 -BWE C7 H6 SINGLE n 1.082 0.0130 0.940 0.0163 -BWE C8 H7 SINGLE n 1.082 0.0130 0.943 0.0173 -BWE C10 H8 SINGLE n 1.082 0.0130 0.943 0.0173 -BWE C11 H9 SINGLE n 1.082 0.0130 0.940 0.0163 -BWE C12 H10 SINGLE n 1.089 0.0100 0.992 0.0200 -BWE C16 H11 SINGLE n 1.089 0.0100 0.971 0.0140 -BWE C16 H12 SINGLE n 1.089 0.0100 0.971 0.0140 -BWE C16 H13 SINGLE n 1.089 0.0100 0.971 0.0140 -BWE C21 H14 SINGLE n 1.082 0.0130 0.942 0.0169 -BWE C33 H15 SINGLE n 1.089 0.0100 0.971 0.0157 -BWE C33 H16 SINGLE n 1.089 0.0100 0.971 0.0157 -BWE C33 H17 SINGLE n 1.089 0.0100 0.971 0.0157 -BWE N13 H18 SINGLE n 1.016 0.0100 0.871 0.0200 -BWE N19 H19 SINGLE n 1.016 0.0100 0.878 0.0200 -BWE C23 H20 SINGLE n 1.082 0.0130 0.942 0.0200 -BWE C26 H21 SINGLE n 1.082 0.0130 0.932 0.0100 -BWE C28 H22 SINGLE n 1.082 0.0130 0.940 0.0124 +BWE C34 N35 TRIPLE n 1.143 0.0104 1.143 0.0104 +BWE C27 C34 SINGLE n 1.441 0.0105 1.441 0.0105 +BWE C27 C28 DOUBLE y 1.390 0.0100 1.390 0.0100 +BWE C28 C29 SINGLE y 1.364 0.0100 1.364 0.0100 +BWE C27 C26 SINGLE y 1.390 0.0100 1.390 0.0100 +BWE C29 F30 SINGLE n 1.354 0.0100 1.354 0.0100 +BWE C31 C29 DOUBLE y 1.388 0.0122 1.388 0.0122 +BWE C25 C26 DOUBLE y 1.393 0.0116 1.393 0.0116 +BWE O4 S3 DOUBLE n 1.436 0.0100 1.436 0.0100 +BWE C1 C2 SINGLE n 1.509 0.0156 1.509 0.0156 +BWE C31 C25 SINGLE y 1.404 0.0100 1.404 0.0100 +BWE C31 O32 SINGLE n 1.366 0.0100 1.366 0.0100 +BWE C22 C25 SINGLE n 1.472 0.0110 1.472 0.0110 +BWE C2 S3 SINGLE n 1.788 0.0200 1.788 0.0200 +BWE O5 S3 DOUBLE n 1.436 0.0100 1.436 0.0100 +BWE S3 C6 SINGLE n 1.759 0.0100 1.759 0.0100 +BWE C33 O32 SINGLE n 1.424 0.0142 1.424 0.0142 +BWE C21 C22 SINGLE y 1.416 0.0100 1.416 0.0100 +BWE C22 C23 DOUBLE y 1.373 0.0100 1.373 0.0100 +BWE C11 C6 SINGLE y 1.384 0.0100 1.384 0.0100 +BWE C10 C11 DOUBLE y 1.382 0.0100 1.382 0.0100 +BWE C20 C21 DOUBLE y 1.374 0.0200 1.374 0.0200 +BWE C7 C6 DOUBLE y 1.384 0.0100 1.384 0.0100 +BWE C23 S24 SINGLE y 1.712 0.0174 1.712 0.0174 +BWE C9 C10 SINGLE y 1.387 0.0116 1.387 0.0116 +BWE C20 S24 SINGLE y 1.725 0.0162 1.725 0.0162 +BWE C20 N19 SINGLE n 1.385 0.0164 1.385 0.0164 +BWE C7 C8 SINGLE y 1.382 0.0100 1.382 0.0100 +BWE C17 N19 SINGLE n 1.358 0.0127 1.358 0.0127 +BWE C8 C9 DOUBLE y 1.387 0.0116 1.387 0.0116 +BWE C9 C12 SINGLE n 1.518 0.0108 1.518 0.0108 +BWE C12 C17 SINGLE n 1.545 0.0112 1.545 0.0112 +BWE C17 O18 DOUBLE n 1.231 0.0100 1.231 0.0100 +BWE C12 N13 SINGLE n 1.457 0.0100 1.457 0.0100 +BWE C14 N13 SINGLE n 1.338 0.0100 1.338 0.0100 +BWE C14 O15 DOUBLE n 1.238 0.0200 1.238 0.0200 +BWE C14 C16 SINGLE n 1.511 0.0200 1.511 0.0200 +BWE C1 H1 SINGLE n 1.092 0.0100 0.976 0.0140 +BWE C1 H2 SINGLE n 1.092 0.0100 0.976 0.0140 +BWE C1 H3 SINGLE n 1.092 0.0100 0.976 0.0140 +BWE C2 H4 SINGLE n 1.092 0.0100 0.978 0.0156 +BWE C2 H5 SINGLE n 1.092 0.0100 0.978 0.0156 +BWE C7 H6 SINGLE n 1.085 0.0150 0.937 0.0168 +BWE C8 H7 SINGLE n 1.085 0.0150 0.944 0.0143 +BWE C10 H8 SINGLE n 1.085 0.0150 0.944 0.0143 +BWE C11 H9 SINGLE n 1.085 0.0150 0.937 0.0168 +BWE C12 H10 SINGLE n 1.092 0.0100 0.990 0.0102 +BWE C16 H11 SINGLE n 1.092 0.0100 0.969 0.0173 +BWE C16 H12 SINGLE n 1.092 0.0100 0.969 0.0173 +BWE C16 H13 SINGLE n 1.092 0.0100 0.969 0.0173 +BWE C21 H14 SINGLE n 1.085 0.0150 0.942 0.0186 +BWE C33 H15 SINGLE n 1.092 0.0100 0.971 0.0159 +BWE C33 H16 SINGLE n 1.092 0.0100 0.971 0.0159 +BWE C33 H17 SINGLE n 1.092 0.0100 0.971 0.0159 +BWE N13 H18 SINGLE n 1.013 0.0120 0.868 0.0200 +BWE N19 H19 SINGLE n 1.013 0.0120 0.867 0.0200 +BWE C23 H20 SINGLE n 1.085 0.0150 0.939 0.0100 +BWE C26 H21 SINGLE n 1.085 0.0150 0.937 0.0100 +BWE C28 H22 SINGLE n 1.085 0.0150 0.942 0.0128 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -154,105 +217,106 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BWE C2 C1 H1 109.469 1.50 -BWE C2 C1 H2 109.469 1.50 -BWE C2 C1 H3 109.469 1.50 -BWE H1 C1 H2 109.451 1.50 -BWE H1 C1 H3 109.451 1.50 -BWE H2 C1 H3 109.451 1.50 -BWE C1 C2 S3 111.256 2.92 -BWE C1 C2 H4 109.321 1.50 -BWE C1 C2 H5 109.321 1.50 -BWE S3 C2 H4 108.132 1.86 -BWE S3 C2 H5 108.132 1.86 -BWE H4 C2 H5 108.426 1.50 -BWE C6 C7 C8 119.345 1.50 -BWE C6 C7 H6 120.359 1.50 -BWE C8 C7 H6 120.296 1.50 -BWE C7 C8 C9 120.876 1.50 -BWE C7 C8 H7 119.423 1.50 -BWE C9 C8 H7 119.702 1.50 -BWE C10 C9 C8 118.465 1.50 -BWE C10 C9 C12 120.767 1.50 -BWE C8 C9 C12 120.767 1.50 -BWE C11 C10 C9 120.876 1.50 -BWE C11 C10 H8 119.423 1.50 -BWE C9 C10 H8 119.702 1.50 -BWE C6 C11 C10 119.345 1.50 -BWE C6 C11 H9 120.359 1.50 -BWE C10 C11 H9 120.296 1.50 -BWE C9 C12 C17 110.517 2.35 -BWE C9 C12 N13 113.090 1.50 -BWE C9 C12 H10 108.370 1.59 -BWE C17 C12 N13 109.904 2.48 -BWE C17 C12 H10 108.160 1.50 -BWE N13 C12 H10 108.583 1.50 -BWE N13 C14 O15 121.944 1.50 -BWE N13 C14 C16 116.175 1.50 -BWE O15 C14 C16 121.881 1.50 -BWE C14 C16 H11 109.678 1.50 -BWE C14 C16 H12 109.678 1.50 -BWE C14 C16 H13 109.678 1.50 -BWE H11 C16 H12 109.365 1.50 -BWE H11 C16 H13 109.365 1.50 -BWE H12 C16 H13 109.365 1.50 -BWE C21 C20 S24 108.545 3.00 -BWE C21 C20 N19 129.824 3.00 -BWE S24 C20 N19 121.631 3.00 -BWE C22 C21 C20 107.331 1.50 -BWE C22 C21 H14 125.565 1.50 -BWE C20 C21 H14 127.104 1.56 -BWE C25 C22 C21 125.272 1.62 -BWE C25 C22 C23 127.695 2.56 -BWE C21 C22 C23 107.033 1.50 -BWE C34 C27 C28 120.405 1.56 -BWE C34 C27 C26 120.099 1.50 -BWE C28 C27 C26 119.497 1.50 -BWE C29 C31 C25 120.340 1.50 -BWE C29 C31 O32 121.335 2.86 -BWE C25 C31 O32 118.326 1.92 -BWE O32 C33 H15 109.428 1.50 -BWE O32 C33 H16 109.428 1.50 -BWE O32 C33 H17 109.428 1.50 -BWE H15 C33 H16 109.509 1.50 -BWE H15 C33 H17 109.509 1.50 -BWE H16 C33 H17 109.509 1.50 -BWE N35 C34 C27 177.968 1.50 -BWE O4 S3 C2 108.280 1.50 -BWE O4 S3 O5 118.453 1.50 -BWE O4 S3 C6 108.186 1.50 -BWE C2 S3 O5 108.280 1.50 -BWE C2 S3 C6 104.781 1.50 -BWE O5 S3 C6 108.186 1.50 -BWE S3 C6 C11 119.454 1.50 -BWE S3 C6 C7 119.454 1.50 -BWE C11 C6 C7 121.093 1.50 -BWE C12 N13 C14 121.365 1.50 -BWE C12 N13 H18 119.379 1.50 -BWE C14 N13 H18 119.256 1.50 -BWE N19 C17 C12 115.514 1.80 -BWE N19 C17 O18 123.592 1.50 -BWE C12 C17 O18 120.894 1.50 -BWE C20 N19 C17 125.152 2.96 -BWE C20 N19 H19 116.784 2.55 -BWE C17 N19 H19 118.063 2.44 -BWE C22 C23 S24 108.545 3.00 -BWE C22 C23 H20 128.923 3.00 -BWE S24 C23 H20 122.532 3.00 -BWE C23 S24 C20 108.545 3.00 -BWE C26 C25 C31 119.104 1.50 -BWE C26 C25 C22 119.578 1.50 -BWE C31 C25 C22 121.318 1.50 -BWE C27 C26 C25 120.295 1.50 -BWE C27 C26 H21 119.936 1.50 -BWE C25 C26 H21 119.769 1.50 -BWE C27 C28 C29 118.738 1.50 -BWE C27 C28 H22 120.734 1.50 -BWE C29 C28 H22 120.528 1.81 -BWE C28 C29 F30 119.304 1.50 -BWE C28 C29 C31 122.027 1.50 -BWE F30 C29 C31 118.669 1.50 -BWE C31 O32 C33 117.273 1.50 +BWE C2 C1 H1 109.463 1.50 +BWE C2 C1 H2 109.463 1.50 +BWE C2 C1 H3 109.463 1.50 +BWE H1 C1 H2 109.433 2.27 +BWE H1 C1 H3 109.433 2.27 +BWE H2 C1 H3 109.433 2.27 +BWE C1 C2 S3 112.945 2.21 +BWE C1 C2 H4 109.342 1.50 +BWE C1 C2 H5 109.342 1.50 +BWE S3 C2 H4 108.327 2.23 +BWE S3 C2 H5 108.327 2.23 +BWE H4 C2 H5 108.427 1.60 +BWE C6 C7 C8 119.310 1.50 +BWE C6 C7 H6 120.365 1.50 +BWE C8 C7 H6 120.325 1.50 +BWE C7 C8 C9 120.870 1.50 +BWE C7 C8 H7 119.422 1.50 +BWE C9 C8 H7 119.708 1.50 +BWE C10 C9 C8 118.525 1.50 +BWE C10 C9 C12 120.737 2.13 +BWE C8 C9 C12 120.737 2.13 +BWE C11 C10 C9 120.870 1.50 +BWE C11 C10 H8 119.422 1.50 +BWE C9 C10 H8 119.708 1.50 +BWE C6 C11 C10 119.310 1.50 +BWE C6 C11 H9 120.365 1.50 +BWE C10 C11 H9 120.325 1.50 +BWE C9 C12 C17 110.898 3.00 +BWE C9 C12 N13 113.131 1.50 +BWE C9 C12 H10 108.017 1.50 +BWE C17 C12 N13 109.992 3.00 +BWE C17 C12 H10 107.536 2.51 +BWE N13 C12 H10 108.457 1.50 +BWE N13 C14 O15 121.976 1.50 +BWE N13 C14 C16 116.204 1.50 +BWE O15 C14 C16 121.820 1.50 +BWE C14 C16 H11 109.595 1.53 +BWE C14 C16 H12 109.595 1.53 +BWE C14 C16 H13 109.595 1.53 +BWE H11 C16 H12 109.363 2.66 +BWE H11 C16 H13 109.363 2.66 +BWE H12 C16 H13 109.363 2.66 +BWE C21 C20 S24 111.987 2.97 +BWE C21 C20 N19 127.081 3.00 +BWE S24 C20 N19 120.932 1.50 +BWE C22 C21 C20 109.244 3.00 +BWE C22 C21 H14 125.911 1.74 +BWE C20 C21 H14 124.845 1.50 +BWE C25 C22 C21 125.856 3.00 +BWE C25 C22 C23 123.582 2.85 +BWE C21 C22 C23 110.563 1.50 +BWE C34 C27 C28 120.091 1.50 +BWE C34 C27 C26 120.378 1.50 +BWE C28 C27 C26 119.530 1.50 +BWE C29 C31 C25 119.831 1.53 +BWE C29 C31 O32 122.044 3.00 +BWE C25 C31 O32 118.125 3.00 +BWE O32 C33 H15 109.437 1.50 +BWE O32 C33 H16 109.437 1.50 +BWE O32 C33 H17 109.437 1.50 +BWE H15 C33 H16 109.501 1.55 +BWE H15 C33 H17 109.501 1.55 +BWE H16 C33 H17 109.501 1.55 +BWE N35 C34 C27 180.000 3.00 +BWE O4 S3 C2 108.138 2.90 +BWE O4 S3 O5 118.485 1.50 +BWE O4 S3 C6 108.266 1.50 +BWE C2 S3 O5 108.138 2.90 +BWE C2 S3 C6 105.135 2.65 +BWE O5 S3 C6 108.266 1.50 +BWE S3 C6 C11 119.443 1.50 +BWE S3 C6 C7 119.443 1.50 +BWE C11 C6 C7 121.114 1.50 +BWE C12 N13 C14 121.306 1.50 +BWE C12 N13 H18 119.575 1.50 +BWE C14 N13 H18 119.119 1.50 +BWE N19 C17 C12 115.630 3.00 +BWE N19 C17 O18 122.995 1.50 +BWE C12 C17 O18 121.375 1.93 +BWE C20 N19 C17 125.514 3.00 +BWE C20 N19 H19 115.890 3.00 +BWE C17 N19 H19 118.597 2.31 +BWE C22 C23 S24 112.178 1.50 +BWE C22 C23 H20 124.142 3.00 +BWE S24 C23 H20 123.688 2.49 +BWE C23 S24 C20 96.020 1.50 +BWE C26 C25 C31 118.846 1.50 +BWE C26 C25 C22 120.180 1.66 +BWE C31 C25 C22 120.974 1.50 +BWE C27 C26 C25 121.070 1.50 +BWE C27 C26 H21 119.561 1.50 +BWE C25 C26 H21 119.369 1.50 +BWE C27 C28 C29 118.553 1.50 +BWE C27 C28 H22 120.868 1.50 +BWE C29 C28 H22 120.579 1.88 +BWE C28 C29 F30 119.024 1.50 +BWE C28 C29 C31 122.170 2.06 +BWE F30 C29 C31 118.806 1.50 +BWE C31 O32 C33 117.249 1.81 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -263,37 +327,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BWE sp3_sp3_1 H1 C1 C2 S3 180.000 10.0 3 -BWE sp2_sp3_25 N13 C14 C16 H11 0.000 10.0 6 -BWE sp2_sp2_17 O15 C14 N13 C12 0.000 5.0 2 -BWE const_23 N19 C20 C21 C22 180.000 10.0 2 -BWE sp2_sp2_7 C21 C20 N19 C17 180.000 5.0 2 -BWE const_60 N19 C20 S24 C23 180.000 10.0 2 -BWE const_26 C20 C21 C22 C25 180.000 10.0 2 -BWE const_31 C25 C22 C23 S24 180.000 10.0 2 -BWE sp2_sp2_3 C21 C22 C25 C26 180.000 5.0 2 -BWE other_tor_1 N35 C34 C27 C28 90.000 10.0 1 -BWE const_56 C25 C26 C27 C34 180.000 10.0 2 -BWE const_37 C34 C27 C28 C29 180.000 10.0 2 -BWE const_48 C26 C25 C31 O32 180.000 10.0 2 -BWE const_46 F30 C29 C31 O32 0.000 10.0 2 -BWE sp2_sp2_1 C29 C31 O32 C33 180.000 5.0 2 -BWE sp3_sp3_20 H15 C33 O32 C31 -60.000 10.0 3 -BWE sp2_sp3_2 C11 C6 S3 O4 -90.000 10.0 6 -BWE sp3_sp3_10 C1 C2 S3 O4 180.000 10.0 3 -BWE sp2_sp2_11 C12 C17 N19 C20 180.000 5.0 2 -BWE const_33 C22 C23 S24 C20 0.000 10.0 2 -BWE const_51 C31 C25 C26 C27 0.000 10.0 2 -BWE const_40 C27 C28 C29 F30 180.000 10.0 2 -BWE const_sp2_sp2_3 S3 C6 C7 C8 180.000 5.0 2 -BWE const_61 C6 C7 C8 C9 0.000 10.0 2 -BWE const_18 C7 C8 C9 C12 180.000 10.0 2 -BWE const_14 C11 C10 C9 C12 180.000 10.0 2 -BWE sp2_sp3_7 C10 C9 C12 C17 150.000 10.0 6 -BWE const_sp2_sp2_9 C9 C10 C11 C6 0.000 5.0 2 -BWE const_sp2_sp2_6 C10 C11 C6 S3 180.000 5.0 2 -BWE sp2_sp3_20 C14 N13 C12 C17 120.000 10.0 6 -BWE sp2_sp3_14 N19 C17 C12 N13 120.000 10.0 6 +BWE sp3_sp3_1 H1 C1 C2 S3 180.000 10.0 3 +BWE sp2_sp3_1 N13 C14 C16 H11 0.000 20.0 6 +BWE sp2_sp2_1 O15 C14 N13 C12 0.000 5.0 2 +BWE const_0 N19 C20 C21 C22 180.000 0.0 1 +BWE sp2_sp2_2 C21 C20 N19 C17 180.000 5.0 2 +BWE const_1 N19 C20 S24 C23 180.000 0.0 1 +BWE const_2 C20 C21 C22 C25 180.000 0.0 1 +BWE const_3 C25 C22 C23 S24 180.000 0.0 1 +BWE sp2_sp2_3 C21 C22 C25 C26 180.000 5.0 2 +BWE const_4 C25 C26 C27 C34 180.000 0.0 1 +BWE const_5 C34 C27 C28 C29 180.000 0.0 1 +BWE const_6 C26 C25 C31 O32 180.000 0.0 1 +BWE const_7 F30 C29 C31 O32 0.000 0.0 1 +BWE sp2_sp2_4 C29 C31 O32 C33 180.000 5.0 2 +BWE sp2_sp3_2 H15 C33 O32 C31 -60.000 20.0 3 +BWE sp2_sp3_3 C11 C6 S3 O4 -90.000 20.0 6 +BWE sp3_sp3_2 C1 C2 S3 O4 180.000 10.0 3 +BWE sp2_sp2_5 C12 C17 N19 C20 180.000 5.0 2 +BWE const_8 C22 C23 S24 C20 0.000 0.0 1 +BWE const_9 C31 C25 C26 C27 0.000 0.0 1 +BWE const_10 C27 C28 C29 F30 180.000 0.0 1 +BWE const_11 S3 C6 C7 C8 180.000 0.0 1 +BWE const_12 C6 C7 C8 C9 0.000 0.0 1 +BWE const_13 C7 C8 C9 C12 180.000 0.0 1 +BWE const_14 C11 C10 C9 C12 180.000 0.0 1 +BWE sp2_sp3_4 C10 C9 C12 C17 150.000 20.0 6 +BWE const_15 C9 C10 C11 C6 0.000 0.0 1 +BWE const_16 C10 C11 C6 S3 180.000 0.0 1 +BWE sp2_sp3_5 C14 N13 C12 C17 120.000 20.0 6 +BWE sp2_sp3_6 N19 C17 C12 N13 120.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -302,80 +366,106 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -BWE chir_1 C12 N13 C17 C9 negative -BWE chir_2 S3 O4 O5 C6 both +BWE chir_1 C12 N13 C17 C9 negative +BWE chir_2 S3 O4 O5 C6 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -BWE plan-1 C20 0.020 -BWE plan-1 C21 0.020 -BWE plan-1 C22 0.020 -BWE plan-1 C23 0.020 -BWE plan-1 C25 0.020 -BWE plan-1 H14 0.020 -BWE plan-1 H20 0.020 -BWE plan-1 N19 0.020 -BWE plan-1 S24 0.020 -BWE plan-2 C22 0.020 -BWE plan-2 C25 0.020 -BWE plan-2 C26 0.020 -BWE plan-2 C27 0.020 -BWE plan-2 C28 0.020 -BWE plan-2 C29 0.020 -BWE plan-2 C31 0.020 -BWE plan-2 C34 0.020 -BWE plan-2 F30 0.020 -BWE plan-2 H21 0.020 -BWE plan-2 H22 0.020 -BWE plan-2 O32 0.020 -BWE plan-3 C10 0.020 -BWE plan-3 C11 0.020 -BWE plan-3 C12 0.020 -BWE plan-3 C6 0.020 -BWE plan-3 C7 0.020 -BWE plan-3 C8 0.020 -BWE plan-3 C9 0.020 -BWE plan-3 H6 0.020 -BWE plan-3 H7 0.020 -BWE plan-3 H8 0.020 -BWE plan-3 H9 0.020 -BWE plan-3 S3 0.020 -BWE plan-4 C14 0.020 -BWE plan-4 C16 0.020 -BWE plan-4 N13 0.020 -BWE plan-4 O15 0.020 -BWE plan-5 C12 0.020 -BWE plan-5 C14 0.020 -BWE plan-5 H18 0.020 -BWE plan-5 N13 0.020 -BWE plan-6 C12 0.020 -BWE plan-6 C17 0.020 -BWE plan-6 N19 0.020 -BWE plan-6 O18 0.020 -BWE plan-7 C17 0.020 -BWE plan-7 C20 0.020 -BWE plan-7 H19 0.020 -BWE plan-7 N19 0.020 +BWE plan-1 C20 0.020 +BWE plan-1 C21 0.020 +BWE plan-1 C22 0.020 +BWE plan-1 C23 0.020 +BWE plan-1 C25 0.020 +BWE plan-1 H14 0.020 +BWE plan-1 H20 0.020 +BWE plan-1 N19 0.020 +BWE plan-1 S24 0.020 +BWE plan-2 C22 0.020 +BWE plan-2 C25 0.020 +BWE plan-2 C26 0.020 +BWE plan-2 C27 0.020 +BWE plan-2 C28 0.020 +BWE plan-2 C29 0.020 +BWE plan-2 C31 0.020 +BWE plan-2 C34 0.020 +BWE plan-2 F30 0.020 +BWE plan-2 H21 0.020 +BWE plan-2 H22 0.020 +BWE plan-2 O32 0.020 +BWE plan-3 C10 0.020 +BWE plan-3 C11 0.020 +BWE plan-3 C12 0.020 +BWE plan-3 C6 0.020 +BWE plan-3 C7 0.020 +BWE plan-3 C8 0.020 +BWE plan-3 C9 0.020 +BWE plan-3 H6 0.020 +BWE plan-3 H7 0.020 +BWE plan-3 H8 0.020 +BWE plan-3 H9 0.020 +BWE plan-3 S3 0.020 +BWE plan-4 C14 0.020 +BWE plan-4 C16 0.020 +BWE plan-4 N13 0.020 +BWE plan-4 O15 0.020 +BWE plan-5 C12 0.020 +BWE plan-5 C14 0.020 +BWE plan-5 H18 0.020 +BWE plan-5 N13 0.020 +BWE plan-6 C12 0.020 +BWE plan-6 C17 0.020 +BWE plan-6 N19 0.020 +BWE plan-6 O18 0.020 +BWE plan-7 C17 0.020 +BWE plan-7 C20 0.020 +BWE plan-7 H19 0.020 +BWE plan-7 N19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +BWE ring-1 C20 YES +BWE ring-1 C21 YES +BWE ring-1 C22 YES +BWE ring-1 C23 YES +BWE ring-1 S24 YES +BWE ring-2 C27 YES +BWE ring-2 C31 YES +BWE ring-2 C25 YES +BWE ring-2 C26 YES +BWE ring-2 C28 YES +BWE ring-2 C29 YES +BWE ring-3 C7 YES +BWE ring-3 C8 YES +BWE ring-3 C9 YES +BWE ring-3 C10 YES +BWE ring-3 C11 YES +BWE ring-3 C6 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -BWE InChI InChI 1.03 InChI=1S/C24H22FN3O5S2/c1-4-35(31,32)18-7-5-16(6-8-18)22(27-14(2)29)24(30)28-21-11-17(13-34-21)19-9-15(12-26)10-20(25)23(19)33-3/h5-11,13,22H,4H2,1-3H3,(H,27,29)(H,28,30)/t22-/m1/s1 -BWE InChIKey InChI 1.03 YOJMBDUWFJVSKK-JOCHJYFZSA-N -BWE SMILES_CANONICAL CACTVS 3.385 CC[S](=O)(=O)c1ccc(cc1)[C@@H](NC(C)=O)C(=O)Nc2scc(c2)c3cc(cc(F)c3OC)C#N -BWE SMILES CACTVS 3.385 CC[S](=O)(=O)c1ccc(cc1)[CH](NC(C)=O)C(=O)Nc2scc(c2)c3cc(cc(F)c3OC)C#N -BWE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CCS(=O)(=O)c1ccc(cc1)[C@H](C(=O)Nc2cc(cs2)c3cc(cc(c3OC)F)C#N)NC(=O)C -BWE SMILES "OpenEye OEToolkits" 2.0.6 CCS(=O)(=O)c1ccc(cc1)C(C(=O)Nc2cc(cs2)c3cc(cc(c3OC)F)C#N)NC(=O)C +BWE InChI InChI 1.03 "InChI=1S/C24H22FN3O5S2/c1-4-35(31,32)18-7-5-16(6-8-18)22(27-14(2)29)24(30)28-21-11-17(13-34-21)19-9-15(12-26)10-20(25)23(19)33-3/h5-11,13,22H,4H2,1-3H3,(H,27,29)(H,28,30)/t22-/m1/s1" +BWE InChIKey InChI 1.03 YOJMBDUWFJVSKK-JOCHJYFZSA-N +BWE SMILES_CANONICAL CACTVS 3.385 "CC[S](=O)(=O)c1ccc(cc1)[C@@H](NC(C)=O)C(=O)Nc2scc(c2)c3cc(cc(F)c3OC)C#N" +BWE SMILES CACTVS 3.385 "CC[S](=O)(=O)c1ccc(cc1)[CH](NC(C)=O)C(=O)Nc2scc(c2)c3cc(cc(F)c3OC)C#N" +BWE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCS(=O)(=O)c1ccc(cc1)[C@H](C(=O)Nc2cc(cs2)c3cc(cc(c3OC)F)C#N)NC(=O)C" +BWE SMILES "OpenEye OEToolkits" 2.0.6 "CCS(=O)(=O)c1ccc(cc1)C(C(=O)Nc2cc(cs2)c3cc(cc(c3OC)F)C#N)NC(=O)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -BWE acedrg 243 "dictionary generator" -BWE acedrg_database 11 "data source" -BWE rdkit 2017.03.2 "Chemoinformatics tool" -BWE refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BWE acedrg 326 "dictionary generator" +BWE acedrg_database 12 "data source" +BWE rdkit 2023.03.3 "Chemoinformatics tool" +BWE servalcat 0.4.120 'optimization tool' diff --git a/b/BWI.cif b/b/BWI.cif index 9dbed2aab..b71e2aae3 100644 --- a/b/BWI.cif +++ b/b/BWI.cif @@ -7,133 +7,189 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BWI BWI 1-(2-{[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]amino}quinazolin-8-yl)cyclopropane-1-carbonitrile NON-POLYMER 50 28 . +BWI BWI "1-(2-{[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]amino}quinazolin-8-yl)cyclopropane-1-carbonitrile" NON-POLYMER 50 28 . data_comp_BWI loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BWI C2 C CR6 0 -1.149 -0.402 -0.453 -BWI C4 C CR66 0 -3.485 -0.581 -0.472 -BWI C5 C CR66 0 -3.364 -1.920 -0.938 -BWI C6 C CR16 0 -2.048 -2.412 -1.135 -BWI C7 C CR16 0 -4.534 -2.687 -1.181 -BWI N1 N NRD6 0 -0.970 -1.666 -0.902 -BWI C8 C CR16 0 -5.772 -2.149 -0.969 -BWI C9 C CR16 0 -5.912 -0.824 -0.507 -BWI C10 C CR6 0 -4.790 -0.031 -0.254 -BWI C11 C CT 0 -4.954 1.376 0.234 -BWI C12 C CH2 0 -5.956 1.728 1.291 -BWI C13 C CH2 0 -4.500 1.794 1.600 -BWI C15 C CR5 0 1.286 0.009 0.080 -BWI C16 C CR5 0 2.436 0.815 -0.074 -BWI C19 C CR15 0 1.751 -1.209 0.575 -BWI C20 C CH1 0 4.937 0.440 0.344 -BWI N3 N NRD6 0 -2.359 0.172 -0.233 -BWI C21 C CH2 0 5.730 -0.390 -0.661 -BWI C25 C CH2 0 5.510 0.304 1.752 -BWI C22 C CH2 0 7.210 -0.121 -0.522 -BWI C24 C CH2 0 7.003 0.532 1.741 -BWI C26 C CH3 0 2.533 2.220 -0.566 -BWI N18 N NRD5 0 3.074 -1.171 0.708 -BWI N17 N NR5 0 3.506 0.075 0.315 -BWI N14 N NH1 0 -0.039 0.389 -0.205 -BWI O23 O O2 0 7.651 -0.339 0.817 -BWI C1 C CSP 0 -4.765 2.296 -0.868 -BWI N2 N NSP 0 -4.650 2.988 -1.779 -BWI H1 H H 0 -1.935 -3.296 -1.444 -BWI H2 H H 0 -4.456 -3.566 -1.487 -BWI H3 H H 0 -6.545 -2.672 -1.135 -BWI H4 H H 0 -6.775 -0.468 -0.367 -BWI H6 H H 0 -6.442 2.571 1.183 -BWI H7 H H 0 -6.476 0.993 1.677 -BWI H8 H H 0 -4.086 2.677 1.682 -BWI H9 H H 0 -4.119 1.100 2.176 -BWI H10 H H 0 1.229 -1.973 0.786 -BWI H11 H H 0 5.004 1.379 0.080 -BWI H12 H H 0 5.553 -1.342 -0.509 -BWI H13 H H 0 5.437 -0.165 -1.570 -BWI H14 H H 0 5.318 -0.593 2.099 -BWI H15 H H 0 5.080 0.959 2.342 -BWI H16 H H 0 7.404 0.806 -0.779 -BWI H17 H H 0 7.710 -0.713 -1.123 -BWI H18 H H 0 7.367 0.373 2.639 -BWI H19 H H 0 7.194 1.463 1.497 -BWI H20 H H 0 3.057 2.746 0.055 -BWI H21 H H 0 1.648 2.604 -0.640 -BWI H22 H H 0 2.960 2.231 -1.435 -BWI H23 H H 0 -0.173 1.253 -0.223 +BWI C2 C1 C CR6 0 -1.164 -0.433 0.028 +BWI C4 C2 C CR66 0 -3.449 -0.603 -0.331 +BWI C5 C3 C CR66 0 -3.293 -1.985 -0.622 +BWI C6 C4 C CR16 0 -1.982 -2.488 -0.564 +BWI C7 C5 C CR16 0 -4.422 -2.765 -0.946 +BWI N1 N1 N N20 0 -0.950 -1.734 -0.265 +BWI C8 C6 C CR16 0 -5.658 -2.196 -0.981 +BWI C9 C7 C CR16 0 -5.829 -0.820 -0.697 +BWI C10 C8 C CR6 0 -4.747 -0.001 -0.360 +BWI C11 C9 C CT 0 -4.920 1.459 -0.061 +BWI C12 C10 C CH2 0 -6.064 2.022 0.749 +BWI C13 C11 C CH2 0 -4.701 2.015 1.322 +BWI C15 C12 C CR5 0 1.243 0.078 0.483 +BWI C16 C13 C CR5 0 2.341 0.865 0.163 +BWI C19 C14 C CR15 0 1.776 -1.121 0.910 +BWI C20 C15 C CH1 0 4.896 0.510 0.296 +BWI N3 N2 N N20 0 -2.363 0.177 -0.018 +BWI C21 C16 C CH2 0 5.496 -0.186 -0.930 +BWI C25 C17 C CH2 0 5.702 0.232 1.575 +BWI C22 C18 C CH2 0 6.993 0.031 -1.045 +BWI C24 C19 C CH2 0 7.192 0.433 1.372 +BWI C26 C20 C CH3 0 2.350 2.252 -0.381 +BWI N18 N3 N N20 0 3.097 -1.090 0.912 +BWI N17 N4 N NH0 0 3.466 0.149 0.447 +BWI N14 N5 N NH1 0 -0.102 0.396 0.323 +BWI O23 O1 O O2 0 7.657 -0.222 0.192 +BWI C1 C21 C CSP 0 -4.515 2.282 -1.181 +BWI N2 N6 N NSP 0 -4.195 2.931 -2.064 +BWI H1 H1 H H 0 -1.838 -3.398 -0.752 +BWI H2 H2 H H 0 -4.325 -3.675 -1.139 +BWI H3 H3 H H 0 -6.411 -2.725 -1.199 +BWI H4 H4 H H 0 -6.681 -0.460 -0.726 +BWI H6 H6 H H 0 -6.435 2.882 0.464 +BWI H7 H7 H H 0 -6.716 1.390 1.115 +BWI H8 H8 H H 0 -4.509 1.375 2.038 +BWI H9 H9 H H 0 -4.231 2.871 1.393 +BWI H10 H10 H H 0 1.289 -1.879 1.217 +BWI H11 H11 H H 0 4.949 1.475 0.136 +BWI H12 H12 H H 0 5.052 0.145 -1.739 +BWI H13 H13 H H 0 5.325 -1.150 -0.867 +BWI H14 H14 H H 0 5.389 0.824 2.291 +BWI H15 H15 H H 0 5.554 -0.694 1.862 +BWI H16 H16 H H 0 7.356 -0.570 -1.731 +BWI H17 H17 H H 0 7.172 0.954 -1.327 +BWI H18 H18 H H 0 7.677 0.075 2.146 +BWI H19 H19 H H 0 7.390 1.392 1.309 +BWI H20 H20 H H 0 1.447 2.602 -0.401 +BWI H21 H21 H H 0 2.708 2.246 -1.281 +BWI H22 H22 H H 0 2.898 2.822 0.180 +BWI H23 H23 H H 0 -0.273 1.245 0.347 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BWI C2 C[6a](N[6a]C[6a,6a])(N[6a]C[6a])(NC[5a]H){1|H<1>,2|C<3>} +BWI C4 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C[3])(N[6a]C[6a]){1|C<2>,1|C<3>,1|N<2>,1|N<3>,2|C<4>,3|H<1>} +BWI C5 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]H){1|C<4>,1|H<1>,2|C<3>} +BWI C6 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +BWI C7 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<3>,2|H<1>,2|N<2>} +BWI N1 N[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]N){2|C<3>} +BWI C8 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<4>,2|C<3>} +BWI C9 C[6a](C[6a]C[6a,6a]C[3])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>,1|N<2>,2|C<4>} +BWI C10 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(C[3]C[3]2C){3|C<3>,5|H<1>} +BWI C11 C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(CN){1|H<1>,1|N<2>,2|C<3>} +BWI C12 C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2{2|C<3>} +BWI C13 C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2{2|C<3>} +BWI C15 C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NC[6a]H){1|C<4>} +BWI C16 C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]N)(CH3){2|C<4>,2|H<1>} +BWI C19 C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){2|C<4>} +BWI C20 C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)2(H){1|C<4>,1|O<2>,2|C<3>,4|H<1>} +BWI N3 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]N){1|C<4>,3|C<3>} +BWI C21 C[6](C[6]N[5a]C[6]H)(C[6]O[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,2|H<1>} +BWI C25 C[6](C[6]N[5a]C[6]H)(C[6]O[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,2|H<1>} +BWI C22 C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|N<3>,3|H<1>} +BWI C24 C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|N<3>,3|H<1>} +BWI C26 C(C[5a]C[5a]N[5a])(H)3 +BWI N18 N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,3|C<4>} +BWI N17 N[5a](C[5a]C[5a]C)(C[6]C[6]2H)(N[5a]C[5a]){1|N<3>,2|C<4>,5|H<1>} +BWI N14 N(C[5a]C[5a]2)(C[6a]N[6a]2)(H) +BWI O23 O[6](C[6]C[6]HH)2{1|C<4>,4|H<1>} +BWI C1 C(C[3]C[6a]C[3]2)(N) +BWI N2 N(CC[3]) +BWI H1 H(C[6a]C[6a,6a]N[6a]) +BWI H2 H(C[6a]C[6a,6a]C[6a]) +BWI H3 H(C[6a]C[6a]2) +BWI H4 H(C[6a]C[6a]2) +BWI H6 H(C[3]C[3]2H) +BWI H7 H(C[3]C[3]2H) +BWI H8 H(C[3]C[3]2H) +BWI H9 H(C[3]C[3]2H) +BWI H10 H(C[5a]C[5a]N[5a]) +BWI H11 H(C[6]N[5a]C[6]2) +BWI H12 H(C[6]C[6]2H) +BWI H13 H(C[6]C[6]2H) +BWI H14 H(C[6]C[6]2H) +BWI H15 H(C[6]C[6]2H) +BWI H16 H(C[6]C[6]O[6]H) +BWI H17 H(C[6]C[6]O[6]H) +BWI H18 H(C[6]C[6]O[6]H) +BWI H19 H(C[6]C[6]O[6]H) +BWI H20 H(CC[5a]HH) +BWI H21 H(CC[5a]HH) +BWI H22 H(CC[5a]HH) +BWI H23 H(NC[5a]C[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BWI C12 C13 SINGLE n 1.490 0.0185 1.490 0.0185 -BWI C11 C13 SINGLE n 1.498 0.0179 1.498 0.0179 -BWI C11 C12 SINGLE n 1.498 0.0179 1.498 0.0179 -BWI C8 C9 SINGLE y 1.402 0.0130 1.402 0.0130 -BWI C9 C10 DOUBLE y 1.391 0.0103 1.391 0.0103 -BWI C10 C11 SINGLE n 1.494 0.0109 1.494 0.0109 -BWI C7 C8 DOUBLE y 1.361 0.0115 1.361 0.0115 -BWI C4 C10 SINGLE y 1.427 0.0100 1.427 0.0100 -BWI C5 C7 SINGLE y 1.418 0.0111 1.418 0.0111 -BWI C4 C5 SINGLE y 1.421 0.0106 1.421 0.0106 -BWI C4 N3 DOUBLE y 1.370 0.0100 1.370 0.0100 -BWI C5 C6 DOUBLE y 1.414 0.0200 1.414 0.0200 -BWI C2 N3 SINGLE y 1.342 0.0147 1.342 0.0147 -BWI C19 N18 DOUBLE y 1.330 0.0126 1.330 0.0126 -BWI C15 C19 SINGLE y 1.396 0.0100 1.396 0.0100 -BWI N18 N17 SINGLE y 1.370 0.0137 1.370 0.0137 -BWI C6 N1 SINGLE y 1.322 0.0151 1.322 0.0151 -BWI C2 N1 DOUBLE y 1.343 0.0119 1.343 0.0119 -BWI C2 N14 SINGLE n 1.369 0.0200 1.369 0.0200 -BWI C15 N14 SINGLE n 1.401 0.0149 1.401 0.0149 -BWI C15 C16 DOUBLE y 1.414 0.0200 1.414 0.0200 -BWI C25 C24 SINGLE n 1.508 0.0118 1.508 0.0118 -BWI C20 C25 SINGLE n 1.524 0.0100 1.524 0.0100 -BWI C16 N17 SINGLE y 1.351 0.0139 1.351 0.0139 -BWI C20 N17 SINGLE n 1.473 0.0100 1.473 0.0100 -BWI C24 O23 SINGLE n 1.423 0.0100 1.423 0.0100 -BWI C22 O23 SINGLE n 1.423 0.0100 1.423 0.0100 -BWI C16 C26 SINGLE n 1.491 0.0100 1.491 0.0100 -BWI C20 C21 SINGLE n 1.524 0.0100 1.524 0.0100 -BWI C21 C22 SINGLE n 1.508 0.0118 1.508 0.0118 -BWI C11 C1 SINGLE n 1.448 0.0100 1.448 0.0100 -BWI C1 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -BWI C6 H1 SINGLE n 1.082 0.0130 0.943 0.0200 -BWI C7 H2 SINGLE n 1.082 0.0130 0.934 0.0100 -BWI C8 H3 SINGLE n 1.082 0.0130 0.948 0.0200 -BWI C9 H4 SINGLE n 1.082 0.0130 0.943 0.0168 -BWI C12 H6 SINGLE n 1.089 0.0100 0.979 0.0179 -BWI C12 H7 SINGLE n 1.089 0.0100 0.979 0.0179 -BWI C13 H8 SINGLE n 1.089 0.0100 0.979 0.0179 -BWI C13 H9 SINGLE n 1.089 0.0100 0.979 0.0179 -BWI C19 H10 SINGLE n 1.082 0.0130 0.949 0.0120 -BWI C20 H11 SINGLE n 1.089 0.0100 0.980 0.0153 -BWI C21 H12 SINGLE n 1.089 0.0100 0.981 0.0147 -BWI C21 H13 SINGLE n 1.089 0.0100 0.981 0.0147 -BWI C25 H14 SINGLE n 1.089 0.0100 0.981 0.0147 -BWI C25 H15 SINGLE n 1.089 0.0100 0.981 0.0147 -BWI C22 H16 SINGLE n 1.089 0.0100 0.981 0.0100 -BWI C22 H17 SINGLE n 1.089 0.0100 0.981 0.0100 -BWI C24 H18 SINGLE n 1.089 0.0100 0.981 0.0100 -BWI C24 H19 SINGLE n 1.089 0.0100 0.981 0.0100 -BWI C26 H20 SINGLE n 1.089 0.0100 0.968 0.0138 -BWI C26 H21 SINGLE n 1.089 0.0100 0.968 0.0138 -BWI C26 H22 SINGLE n 1.089 0.0100 0.968 0.0138 -BWI N14 H23 SINGLE n 1.016 0.0100 0.875 0.0200 +BWI C12 C13 SINGLE n 1.487 0.0200 1.487 0.0200 +BWI C11 C13 SINGLE n 1.497 0.0200 1.497 0.0200 +BWI C11 C12 SINGLE n 1.497 0.0200 1.497 0.0200 +BWI C8 C9 SINGLE y 1.415 0.0126 1.415 0.0126 +BWI C9 C10 DOUBLE y 1.393 0.0114 1.393 0.0114 +BWI C10 C11 SINGLE n 1.494 0.0105 1.494 0.0105 +BWI C7 C8 DOUBLE y 1.362 0.0128 1.362 0.0128 +BWI C4 C10 SINGLE y 1.428 0.0100 1.428 0.0100 +BWI C5 C7 SINGLE y 1.412 0.0100 1.412 0.0100 +BWI C4 C5 SINGLE y 1.422 0.0100 1.422 0.0100 +BWI C4 N3 DOUBLE y 1.372 0.0108 1.372 0.0108 +BWI C5 C6 DOUBLE y 1.407 0.0100 1.407 0.0100 +BWI C2 N3 SINGLE y 1.340 0.0142 1.340 0.0142 +BWI C19 N18 DOUBLE y 1.322 0.0100 1.322 0.0100 +BWI C15 C19 SINGLE y 1.381 0.0200 1.381 0.0200 +BWI N18 N17 SINGLE y 1.368 0.0130 1.368 0.0130 +BWI C6 N1 SINGLE y 1.314 0.0100 1.314 0.0100 +BWI C2 N1 DOUBLE y 1.347 0.0117 1.347 0.0117 +BWI C2 N14 SINGLE n 1.368 0.0127 1.368 0.0127 +BWI C15 N14 SINGLE n 1.364 0.0200 1.364 0.0200 +BWI C15 C16 DOUBLE y 1.378 0.0184 1.378 0.0184 +BWI C25 C24 SINGLE n 1.510 0.0111 1.510 0.0111 +BWI C20 C25 SINGLE n 1.518 0.0155 1.518 0.0155 +BWI C16 N17 SINGLE y 1.351 0.0138 1.351 0.0138 +BWI C20 N17 SINGLE n 1.475 0.0100 1.475 0.0100 +BWI C24 O23 SINGLE n 1.418 0.0112 1.418 0.0112 +BWI C22 O23 SINGLE n 1.418 0.0112 1.418 0.0112 +BWI C16 C26 SINGLE n 1.487 0.0100 1.487 0.0100 +BWI C20 C21 SINGLE n 1.518 0.0155 1.518 0.0155 +BWI C21 C22 SINGLE n 1.510 0.0111 1.510 0.0111 +BWI C11 C1 SINGLE n 1.447 0.0100 1.447 0.0100 +BWI C1 N2 TRIPLE n 1.142 0.0100 1.142 0.0100 +BWI C6 H1 SINGLE n 1.085 0.0150 0.940 0.0183 +BWI C7 H2 SINGLE n 1.085 0.0150 0.935 0.0200 +BWI C8 H3 SINGLE n 1.085 0.0150 0.945 0.0200 +BWI C9 H4 SINGLE n 1.085 0.0150 0.927 0.0200 +BWI C12 H6 SINGLE n 1.092 0.0100 0.979 0.0194 +BWI C12 H7 SINGLE n 1.092 0.0100 0.979 0.0194 +BWI C13 H8 SINGLE n 1.092 0.0100 0.979 0.0194 +BWI C13 H9 SINGLE n 1.092 0.0100 0.979 0.0194 +BWI C19 H10 SINGLE n 1.085 0.0150 0.952 0.0102 +BWI C20 H11 SINGLE n 1.092 0.0100 0.980 0.0121 +BWI C21 H12 SINGLE n 1.092 0.0100 0.981 0.0142 +BWI C21 H13 SINGLE n 1.092 0.0100 0.981 0.0142 +BWI C25 H14 SINGLE n 1.092 0.0100 0.981 0.0142 +BWI C25 H15 SINGLE n 1.092 0.0100 0.981 0.0142 +BWI C22 H16 SINGLE n 1.092 0.0100 0.981 0.0100 +BWI C22 H17 SINGLE n 1.092 0.0100 0.981 0.0100 +BWI C24 H18 SINGLE n 1.092 0.0100 0.981 0.0100 +BWI C24 H19 SINGLE n 1.092 0.0100 0.981 0.0100 +BWI C26 H20 SINGLE n 1.092 0.0100 0.969 0.0140 +BWI C26 H21 SINGLE n 1.092 0.0100 0.969 0.0140 +BWI C26 H22 SINGLE n 1.092 0.0100 0.969 0.0140 +BWI N14 H23 SINGLE n 1.013 0.0120 0.868 0.0200 loop_ _chem_comp_angle.comp_id @@ -142,104 +198,104 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BWI N3 C2 N1 124.000 1.50 -BWI N3 C2 N14 118.134 2.85 -BWI N1 C2 N14 117.866 2.61 -BWI C10 C4 C5 120.174 2.23 -BWI C10 C4 N3 118.693 1.50 -BWI C5 C4 N3 121.133 1.50 -BWI C7 C5 C4 119.203 1.50 -BWI C7 C5 C6 122.490 1.50 -BWI C4 C5 C6 118.307 2.01 -BWI C5 C6 N1 122.452 1.50 -BWI C5 C6 H1 118.719 1.50 -BWI N1 C6 H1 118.829 1.50 -BWI C8 C7 C5 120.561 1.50 -BWI C8 C7 H2 119.819 1.50 -BWI C5 C7 H2 119.620 1.50 -BWI C6 N1 C2 116.990 1.50 -BWI C9 C8 C7 120.163 1.50 -BWI C9 C8 H3 119.934 1.50 -BWI C7 C8 H3 119.903 1.50 -BWI C8 C9 C10 120.320 1.50 -BWI C8 C9 H4 120.050 1.50 -BWI C10 C9 H4 119.630 1.50 -BWI C9 C10 C11 120.838 1.80 -BWI C9 C10 C4 119.579 1.59 -BWI C11 C10 C4 119.583 1.50 -BWI C13 C11 C12 60.077 2.22 -BWI C13 C11 C10 121.179 2.93 -BWI C13 C11 C1 118.441 1.96 -BWI C12 C11 C10 121.179 2.93 -BWI C12 C11 C1 118.441 1.96 -BWI C10 C11 C1 109.471 3.00 -BWI C13 C12 C11 60.077 2.22 -BWI C13 C12 H6 117.823 1.50 -BWI C13 C12 H7 117.823 1.50 -BWI C11 C12 H6 116.814 1.94 -BWI C11 C12 H7 116.814 1.94 -BWI H6 C12 H7 114.868 1.50 -BWI C12 C13 C11 60.077 2.22 -BWI C12 C13 H8 117.823 1.50 -BWI C12 C13 H9 117.823 1.50 -BWI C11 C13 H8 116.814 1.94 -BWI C11 C13 H9 116.814 1.94 -BWI H8 C13 H9 114.868 1.50 -BWI C19 C15 N14 127.464 2.73 -BWI C19 C15 C16 106.505 1.50 -BWI N14 C15 C16 126.031 1.77 -BWI C15 C16 N17 107.973 2.30 -BWI C15 C16 C26 128.927 2.21 -BWI N17 C16 C26 123.100 1.69 -BWI N18 C19 C15 109.945 1.50 -BWI N18 C19 H10 123.337 1.83 -BWI C15 C19 H10 126.717 2.33 -BWI C25 C20 N17 110.689 1.50 -BWI C25 C20 C21 111.315 1.50 -BWI C25 C20 H11 108.308 1.50 -BWI N17 C20 C21 110.689 1.50 -BWI N17 C20 H11 106.872 1.51 -BWI C21 C20 H11 108.308 1.50 -BWI C4 N3 C2 117.117 1.50 -BWI C20 C21 C22 110.561 1.50 -BWI C20 C21 H12 109.174 1.50 -BWI C20 C21 H13 109.174 1.50 -BWI C22 C21 H12 109.564 1.50 -BWI C22 C21 H13 109.564 1.50 -BWI H12 C21 H13 108.019 1.50 -BWI C24 C25 C20 110.561 1.50 -BWI C24 C25 H14 109.564 1.50 -BWI C24 C25 H15 109.564 1.50 -BWI C20 C25 H14 109.174 1.50 -BWI C20 C25 H15 109.174 1.50 -BWI H14 C25 H15 108.019 1.50 -BWI O23 C22 C21 110.817 1.50 -BWI O23 C22 H16 109.025 1.50 -BWI O23 C22 H17 109.025 1.50 -BWI C21 C22 H16 109.639 1.50 -BWI C21 C22 H17 109.639 1.50 -BWI H16 C22 H17 108.090 1.50 -BWI C25 C24 O23 110.817 1.50 -BWI C25 C24 H18 109.639 1.50 -BWI C25 C24 H19 109.639 1.50 -BWI O23 C24 H18 109.025 1.50 -BWI O23 C24 H19 109.025 1.50 -BWI H18 C24 H19 108.090 1.50 -BWI C16 C26 H20 109.622 1.50 -BWI C16 C26 H21 109.622 1.50 -BWI C16 C26 H22 109.622 1.50 -BWI H20 C26 H21 109.354 1.50 -BWI H20 C26 H22 109.354 1.50 -BWI H21 C26 H22 109.354 1.50 -BWI C19 N18 N17 106.671 1.50 -BWI N18 N17 C16 108.906 1.62 -BWI N18 N17 C20 122.384 1.50 -BWI C16 N17 C20 128.710 2.79 -BWI C2 N14 C15 126.426 3.00 -BWI C2 N14 H23 116.619 1.50 -BWI C15 N14 H23 116.955 2.82 -BWI C24 O23 C22 110.807 1.50 -BWI C11 C1 N2 176.886 1.93 +BWI N3 C2 N1 124.915 1.50 +BWI N3 C2 N14 117.718 3.00 +BWI N1 C2 N14 117.367 3.00 +BWI C10 C4 C5 120.232 3.00 +BWI C10 C4 N3 118.051 1.53 +BWI C5 C4 N3 121.716 1.50 +BWI C7 C5 C4 119.198 1.50 +BWI C7 C5 C6 123.917 1.50 +BWI C4 C5 C6 116.885 1.50 +BWI C5 C6 N1 122.849 3.00 +BWI C5 C6 H1 118.692 1.50 +BWI N1 C6 H1 118.459 2.22 +BWI C8 C7 C5 119.864 1.50 +BWI C8 C7 H2 119.873 1.50 +BWI C5 C7 H2 120.263 1.50 +BWI C6 N1 C2 117.595 1.50 +BWI C9 C8 C7 120.206 1.50 +BWI C9 C8 H3 119.854 1.50 +BWI C7 C8 H3 119.940 1.50 +BWI C8 C9 C10 121.042 1.50 +BWI C8 C9 H4 119.465 1.50 +BWI C10 C9 H4 119.492 1.50 +BWI C9 C10 C11 120.407 3.00 +BWI C9 C10 C4 119.457 3.00 +BWI C11 C10 C4 120.136 1.50 +BWI C13 C11 C12 60.033 3.00 +BWI C13 C11 C10 121.272 3.00 +BWI C13 C11 C1 118.563 3.00 +BWI C12 C11 C10 121.272 3.00 +BWI C12 C11 C1 118.563 3.00 +BWI C10 C11 C1 114.680 3.00 +BWI C13 C12 C11 60.033 3.00 +BWI C13 C12 H6 117.685 1.50 +BWI C13 C12 H7 117.685 1.50 +BWI C11 C12 H6 116.734 3.00 +BWI C11 C12 H7 116.734 3.00 +BWI H6 C12 H7 114.838 1.50 +BWI C12 C13 C11 60.033 3.00 +BWI C12 C13 H8 117.685 1.50 +BWI C12 C13 H9 117.685 1.50 +BWI C11 C13 H8 116.734 3.00 +BWI C11 C13 H9 116.734 3.00 +BWI H8 C13 H9 114.838 1.50 +BWI C19 C15 N14 126.497 3.00 +BWI C19 C15 C16 107.466 3.00 +BWI N14 C15 C16 126.037 3.00 +BWI C15 C16 N17 107.823 3.00 +BWI C15 C16 C26 128.729 3.00 +BWI N17 C16 C26 123.448 1.50 +BWI N18 C19 C15 110.570 1.50 +BWI N18 C19 H10 123.213 3.00 +BWI C15 C19 H10 126.217 3.00 +BWI C25 C20 N17 110.683 1.50 +BWI C25 C20 C21 111.698 1.50 +BWI C25 C20 H11 107.647 1.65 +BWI N17 C20 C21 110.683 1.50 +BWI N17 C20 H11 107.465 1.56 +BWI C21 C20 H11 107.647 1.65 +BWI C4 N3 C2 116.040 1.50 +BWI C20 C21 C22 111.283 2.23 +BWI C20 C21 H12 109.367 1.50 +BWI C20 C21 H13 109.367 1.50 +BWI C22 C21 H12 109.556 3.00 +BWI C22 C21 H13 109.556 3.00 +BWI H12 C21 H13 108.004 1.50 +BWI C24 C25 C20 111.283 2.23 +BWI C24 C25 H14 109.556 3.00 +BWI C24 C25 H15 109.556 3.00 +BWI C20 C25 H14 109.367 1.50 +BWI C20 C25 H15 109.367 1.50 +BWI H14 C25 H15 108.004 1.50 +BWI O23 C22 C21 110.876 1.61 +BWI O23 C22 H16 109.151 1.50 +BWI O23 C22 H17 109.151 1.50 +BWI C21 C22 H16 109.644 1.57 +BWI C21 C22 H17 109.644 1.57 +BWI H16 C22 H17 108.107 1.50 +BWI C25 C24 O23 110.876 1.61 +BWI C25 C24 H18 109.644 1.57 +BWI C25 C24 H19 109.644 1.57 +BWI O23 C24 H18 109.151 1.50 +BWI O23 C24 H19 109.151 1.50 +BWI H18 C24 H19 108.107 1.50 +BWI C16 C26 H20 109.611 1.50 +BWI C16 C26 H21 109.611 1.50 +BWI C16 C26 H22 109.611 1.50 +BWI H20 C26 H21 109.316 1.72 +BWI H20 C26 H22 109.316 1.72 +BWI H21 C26 H22 109.316 1.72 +BWI C19 N18 N17 104.965 1.50 +BWI N18 N17 C16 109.177 1.80 +BWI N18 N17 C20 121.765 1.50 +BWI C16 N17 C20 129.058 3.00 +BWI C2 N14 C15 124.437 3.00 +BWI C2 N14 H23 117.809 1.50 +BWI C15 N14 H23 117.754 2.76 +BWI C24 O23 C22 110.721 3.00 +BWI C11 C1 N2 180.000 3.00 loop_ _chem_comp_tor.comp_id @@ -251,35 +307,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BWI const_34 N14 C2 N3 C4 180.000 10.0 2 -BWI sp2_sp2_4 N1 C2 N14 H23 180.000 5.0 2 -BWI sp2_sp2_3 N1 C2 N14 C15 0.000 5.0 2 -BWI sp2_sp3_9 N18 N17 C20 H11 30.000 10.0 6 -BWI const_25 C15 C19 N18 N17 0.000 10.0 2 -BWI sp2_sp2_8 C16 C15 N14 H23 180.000 5.0 2 -BWI sp2_sp3_16 N17 C16 C26 H20 -30.000 10.0 6 -BWI sp3_sp3_19 C21 C20 C25 C24 60.000 10.0 3 -BWI const_27 C16 N17 N18 C19 0.000 10.0 2 -BWI sp3_sp3_64 N17 C20 C21 C22 60.000 10.0 3 -BWI sp3_sp3_27 N17 C20 C25 H15 60.000 10.0 3 -BWI sp2_sp3_11 C16 N17 C20 C25 90.000 10.0 6 -BWI sp3_sp3_45 C20 C21 C22 H17 -60.000 10.0 3 -BWI sp3_sp3_30 O23 C24 C25 H15 180.000 10.0 3 -BWI sp3_sp3_42 H17 C22 O23 C24 60.000 10.0 3 -BWI const_38 C10 C4 C5 C6 180.000 10.0 2 -BWI const_39 N3 C4 C5 C7 180.000 10.0 2 -BWI const_sp2_sp2_1 C9 C10 C4 C5 0.000 5.0 2 -BWI sp3_sp3_39 H19 C24 O23 C22 180.000 10.0 3 -BWI const_29 C15 C16 N17 N18 0.000 10.0 2 -BWI const_45 C5 C6 N1 C2 0.000 10.0 2 -BWI const_17 C4 C5 C7 C8 0.000 10.0 2 -BWI sp3_sp3_52 C1 C11 C12 C13 180.000 10.0 3 -BWI const_13 C5 C7 C8 C9 0.000 10.0 2 -BWI const_sp2_sp2_9 C7 C8 C9 C10 0.000 5.0 2 -BWI const_sp2_sp2_7 C11 C10 C9 C8 180.000 5.0 2 -BWI sp2_sp3_4 C4 C10 C11 C1 -30.000 10.0 6 -BWI sp3_sp3_54 C1 C11 C12 H7 60.000 10.0 3 -BWI sp3_sp3_4 C1 C11 C13 C12 -60.000 10.0 3 +BWI const_0 N14 C2 N3 C4 180.000 0.0 1 +BWI sp2_sp2_1 N3 C2 N14 H23 0.000 5.0 2 +BWI sp2_sp2_2 N3 C2 N14 C15 180.000 5.0 2 +BWI const_1 N14 C15 C16 C26 0.000 0.0 1 +BWI const_2 N14 C15 C19 N18 180.000 0.0 1 +BWI sp2_sp2_3 C19 C15 N14 H23 0.000 5.0 2 +BWI sp2_sp3_1 C15 C16 C26 H21 -90.000 20.0 6 +BWI const_3 C26 C16 N17 N18 180.000 0.0 1 +BWI const_4 C15 C19 N18 N17 0.000 0.0 1 +BWI sp3_sp3_1 C25 C20 C21 H12 -60.000 10.0 3 +BWI sp3_sp3_2 N17 C20 C25 C24 180.000 10.0 3 +BWI sp2_sp3_2 N18 N17 C20 H11 30.000 20.0 6 +BWI sp3_sp3_3 C20 C21 C22 O23 60.000 10.0 3 +BWI sp3_sp3_4 O23 C24 C25 C20 -60.000 10.0 3 +BWI sp3_sp3_5 C21 C22 O23 C24 -60.000 10.0 3 +BWI const_5 C10 C4 N3 C2 180.000 0.0 1 +BWI const_6 C10 C4 C5 C7 0.000 0.0 1 +BWI const_7 C9 C10 C4 C5 0.000 0.0 1 +BWI sp3_sp3_6 C25 C24 O23 C22 60.000 10.0 3 +BWI const_8 C16 N17 N18 C19 0.000 0.0 1 +BWI const_9 C7 C5 C6 N1 180.000 0.0 1 +BWI const_10 C4 C5 C7 C8 0.000 0.0 1 +BWI const_11 C5 C6 N1 C2 0.000 0.0 1 +BWI const_12 C5 C7 C8 C9 0.000 0.0 1 +BWI const_13 C7 C8 C9 C10 0.000 0.0 1 +BWI const_14 C11 C10 C9 C8 180.000 0.0 1 +BWI sp2_sp3_3 C9 C10 C11 C13 -90.000 20.0 6 +BWI sp3_sp3_7 C1 C11 C12 C13 180.000 10.0 3 +BWI sp3_sp3_8 C1 C11 C13 C12 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -289,7 +345,7 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -BWI chir_1 C11 C1 C10 C13 both +BWI chir_1 C11 C1 C10 C13 both BWI chir_2 C20 N17 C25 C21 both loop_ @@ -298,21 +354,15 @@ _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd BWI plan-1 C10 0.020 -BWI plan-1 C11 0.020 -BWI plan-1 C2 0.020 -BWI plan-1 C4 0.020 -BWI plan-1 C5 0.020 -BWI plan-1 C6 0.020 -BWI plan-1 C7 0.020 -BWI plan-1 C8 0.020 -BWI plan-1 C9 0.020 -BWI plan-1 H1 0.020 -BWI plan-1 H2 0.020 -BWI plan-1 H3 0.020 -BWI plan-1 H4 0.020 -BWI plan-1 N1 0.020 +BWI plan-1 C2 0.020 +BWI plan-1 C4 0.020 +BWI plan-1 C5 0.020 +BWI plan-1 C6 0.020 +BWI plan-1 C7 0.020 +BWI plan-1 H1 0.020 +BWI plan-1 N1 0.020 BWI plan-1 N14 0.020 -BWI plan-1 N3 0.020 +BWI plan-1 N3 0.020 BWI plan-2 C15 0.020 BWI plan-2 C16 0.020 BWI plan-2 C19 0.020 @@ -322,10 +372,54 @@ BWI plan-2 H10 0.020 BWI plan-2 N14 0.020 BWI plan-2 N17 0.020 BWI plan-2 N18 0.020 -BWI plan-3 C15 0.020 -BWI plan-3 C2 0.020 -BWI plan-3 H23 0.020 -BWI plan-3 N14 0.020 +BWI plan-3 C10 0.020 +BWI plan-3 C11 0.020 +BWI plan-3 C4 0.020 +BWI plan-3 C5 0.020 +BWI plan-3 C6 0.020 +BWI plan-3 C7 0.020 +BWI plan-3 C8 0.020 +BWI plan-3 C9 0.020 +BWI plan-3 H2 0.020 +BWI plan-3 H3 0.020 +BWI plan-3 H4 0.020 +BWI plan-3 N3 0.020 +BWI plan-4 C15 0.020 +BWI plan-4 C2 0.020 +BWI plan-4 H23 0.020 +BWI plan-4 N14 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +BWI ring-1 C2 YES +BWI ring-1 C4 YES +BWI ring-1 C5 YES +BWI ring-1 C6 YES +BWI ring-1 N1 YES +BWI ring-1 N3 YES +BWI ring-2 C11 NO +BWI ring-2 C12 NO +BWI ring-2 C13 NO +BWI ring-3 C15 YES +BWI ring-3 C16 YES +BWI ring-3 C19 YES +BWI ring-3 N18 YES +BWI ring-3 N17 YES +BWI ring-4 C20 NO +BWI ring-4 C21 NO +BWI ring-4 C25 NO +BWI ring-4 C22 NO +BWI ring-4 C24 NO +BWI ring-4 O23 NO +BWI ring-5 C4 YES +BWI ring-5 C5 YES +BWI ring-5 C7 YES +BWI ring-5 C8 YES +BWI ring-5 C9 YES +BWI ring-5 C10 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -333,20 +427,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -BWI SMILES ACDLabs 12.01 N#CC1(CC1)c1cccc2cnc(nc12)Nc1cnn(C2CCOCC2)c1C -BWI InChI InChI 1.03 InChI=1S/C21H22N6O/c1-14-18(12-24-27(14)16-5-9-28-10-6-16)25-20-23-11-15-3-2-4-17(19(15)26-20)21(13-22)7-8-21/h2-4,11-12,16H,5-10H2,1H3,(H,23,25,26) -BWI InChIKey InChI 1.03 NSRPXCKUNCQCDO-UHFFFAOYSA-N -BWI SMILES_CANONICAL CACTVS 3.385 Cc1n(ncc1Nc2ncc3cccc(c3n2)C4(CC4)C#N)C5CCOCC5 -BWI SMILES CACTVS 3.385 Cc1n(ncc1Nc2ncc3cccc(c3n2)C4(CC4)C#N)C5CCOCC5 -BWI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1c(cnn1C2CCOCC2)Nc3ncc4cccc(c4n3)C5(CC5)C#N -BWI SMILES "OpenEye OEToolkits" 2.0.7 Cc1c(cnn1C2CCOCC2)Nc3ncc4cccc(c4n3)C5(CC5)C#N +BWI SMILES ACDLabs 12.01 "N#CC1(CC1)c1cccc2cnc(nc12)Nc1cnn(C2CCOCC2)c1C" +BWI InChI InChI 1.03 "InChI=1S/C21H22N6O/c1-14-18(12-24-27(14)16-5-9-28-10-6-16)25-20-23-11-15-3-2-4-17(19(15)26-20)21(13-22)7-8-21/h2-4,11-12,16H,5-10H2,1H3,(H,23,25,26)" +BWI InChIKey InChI 1.03 NSRPXCKUNCQCDO-UHFFFAOYSA-N +BWI SMILES_CANONICAL CACTVS 3.385 "Cc1n(ncc1Nc2ncc3cccc(c3n2)C4(CC4)C#N)C5CCOCC5" +BWI SMILES CACTVS 3.385 "Cc1n(ncc1Nc2ncc3cccc(c3n2)C4(CC4)C#N)C5CCOCC5" +BWI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cnn1C2CCOCC2)Nc3ncc4cccc(c4n3)C5(CC5)C#N" +BWI SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(cnn1C2CCOCC2)Nc3ncc4cccc(c4n3)C5(CC5)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -BWI acedrg 243 "dictionary generator" -BWI acedrg_database 11 "data source" -BWI rdkit 2017.03.2 "Chemoinformatics tool" -BWI refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BWI acedrg 326 "dictionary generator" +BWI acedrg_database 12 "data source" +BWI rdkit 2023.03.3 "Chemoinformatics tool" +BWI servalcat 0.4.120 'optimization tool' diff --git a/b/BYV.cif b/b/BYV.cif index fbb79cfd3..d10f54010 100644 --- a/b/BYV.cif +++ b/b/BYV.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,124 +7,178 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BYV BYV 3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-[3-(methylamino)propyl]benzonitrile NON-POLYMER 47 23 . -# +BYV BYV "3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-[3-(methylamino)propyl]benzonitrile" NON-POLYMER 47 23 . + data_comp_BYV -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BYV N17 N NSP 0 110.514 239.284 322.693 -BYV C17 C CSP 0 110.934 240.269 323.109 -BYV C13 C CR6 0 111.503 241.496 323.605 -BYV C14 C CR16 0 110.691 242.459 324.196 -BYV C15 C CR6 0 111.221 243.648 324.680 -BYV C18 C CH2 0 110.333 244.689 325.321 -BYV C19 C CH2 0 110.263 244.584 326.842 -BYV C20 C CH2 0 109.329 245.609 327.458 -BYV N21 N NT1 0 109.850 246.973 327.308 -BYV C22 C CH3 0 108.969 247.983 327.912 -BYV C12 C CR16 0 112.871 241.730 323.498 -BYV C11 C CR6 0 113.439 242.906 323.970 -BYV C16 C CR16 0 112.598 243.855 324.558 -BYV C09 C CH2 0 114.924 243.154 323.850 -BYV C08 C CH2 0 115.693 242.877 325.153 -BYV C06 C CR6 0 117.179 243.083 325.003 -BYV N01 N NRD6 0 117.929 241.968 324.848 -BYV C02 C CR6 0 119.266 242.092 324.709 -BYV N02 N NH2 0 119.970 240.967 324.560 -BYV C03 C CR16 0 119.900 243.348 324.718 -BYV C04 C CR6 0 119.132 244.491 324.875 -BYV C05 C CR16 0 117.755 244.348 325.018 -BYV C07 C CH3 0 119.780 245.855 324.890 -BYV H1 H H 0 109.763 242.308 324.272 -BYV H2 H H 0 109.427 244.600 324.956 -BYV H3 H H 0 110.666 245.580 325.081 -BYV H4 H H 0 111.166 244.714 327.218 -BYV H5 H H 0 109.949 243.682 327.091 -BYV H6 H H 0 109.211 245.410 328.410 -BYV H7 H H 0 108.451 245.548 327.028 -BYV H8 H H 0 110.648 247.016 327.719 -BYV H10 H H 0 109.351 248.872 327.777 -BYV H11 H H 0 108.881 247.810 328.869 -BYV H12 H H 0 108.088 247.942 327.492 -BYV H13 H H 0 113.428 241.081 323.098 -BYV H14 H H 0 112.969 244.656 324.882 -BYV H15 H H 0 115.073 244.090 323.588 -BYV H16 H H 0 115.290 242.583 323.139 -BYV H17 H H 0 115.524 241.954 325.437 -BYV H18 H H 0 115.364 243.476 325.855 -BYV H19 H H 0 119.833 240.292 325.103 -BYV H20 H H 0 120.566 240.908 323.920 -BYV H21 H H 0 120.835 243.416 324.619 -BYV H22 H H 0 117.216 245.115 325.126 -BYV H23 H H 0 119.096 246.543 324.895 -BYV H24 H H 0 120.335 245.959 324.100 -BYV H25 H H 0 120.332 245.944 325.684 +BYV N17 N1 N NSP 0 110.577 239.060 323.144 +BYV C17 C1 C CSP 0 111.008 240.077 323.434 +BYV C13 C2 C CR6 0 111.553 241.364 323.799 +BYV C14 C3 C CR16 0 110.711 242.367 324.257 +BYV C15 C4 C CR6 0 111.221 243.615 324.617 +BYV C18 C5 C CH2 0 110.308 244.714 325.113 +BYV C19 C6 C CH2 0 110.119 244.733 326.637 +BYV C20 C7 C CH2 0 109.175 245.836 327.136 +BYV N21 N2 N N31 0 109.849 247.132 327.307 +BYV C22 C8 C CH3 0 108.958 248.229 327.730 +BYV C12 C9 C CR16 0 112.917 241.594 323.692 +BYV C11 C10 C CR6 0 113.459 242.832 324.042 +BYV C16 C11 C CR16 0 112.593 243.822 324.497 +BYV C09 C12 C CH2 0 114.945 243.090 323.926 +BYV C08 C13 C CH2 0 115.713 242.778 325.226 +BYV C06 C14 C CR6 0 117.200 243.016 325.095 +BYV N01 N3 N N20 0 117.935 241.966 324.673 +BYV C02 C15 C CR6 0 119.270 242.114 324.536 +BYV N02 N4 N NH2 0 119.952 241.036 324.113 +BYV C03 C16 C CR16 0 119.910 243.347 324.825 +BYV C04 C17 C CR6 0 119.153 244.419 325.253 +BYV C05 C18 C CR16 0 117.782 244.236 325.388 +BYV C07 C19 C CH3 0 119.797 245.742 325.571 +BYV H1 H1 H H 0 109.782 242.210 324.331 +BYV H2 H2 H H 0 109.431 244.615 324.687 +BYV H3 H3 H H 0 110.669 245.579 324.829 +BYV H4 H4 H H 0 110.994 244.856 327.065 +BYV H5 H5 H H 0 109.762 243.865 326.925 +BYV H6 H6 H H 0 108.793 245.556 327.996 +BYV H7 H7 H H 0 108.427 245.935 326.507 +BYV H8 H8 H H 0 110.225 247.375 326.560 +BYV H10 H10 H H 0 109.478 249.036 327.855 +BYV H11 H11 H H 0 108.525 248.001 328.566 +BYV H12 H12 H H 0 108.291 248.392 327.047 +BYV H13 H13 H H 0 113.491 240.911 323.380 +BYV H14 H14 H H 0 112.950 244.666 324.738 +BYV H15 H15 H H 0 115.094 244.033 323.687 +BYV H16 H16 H H 0 115.316 242.543 323.198 +BYV H17 H17 H H 0 115.562 241.837 325.470 +BYV H18 H18 H H 0 115.357 243.340 325.952 +BYV H19 H19 H H 0 119.530 240.287 323.942 +BYV H20 H20 H H 0 120.821 241.075 324.007 +BYV H21 H21 H H 0 120.843 243.433 324.723 +BYV H22 H22 H H 0 117.242 244.952 325.680 +BYV H23 H23 H H 0 119.168 246.464 325.403 +BYV H24 H24 H H 0 120.583 245.868 325.012 +BYV H25 H25 H H 0 120.062 245.758 326.506 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BYV N17 N(CC[6a]) +BYV C17 C(C[6a]C[6a]2)(N) +BYV C13 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|C<4>} +BYV C14 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +BYV C15 C[6a](C[6a]C[6a]H)2(CCHH){1|C<2>,1|C<3>,1|C<4>} +BYV C18 C(C[6a]C[6a]2)(CCHH)(H)2 +BYV C19 C(CC[6a]HH)(CHHN)(H)2 +BYV C20 C(CCHH)(NCH)(H)2 +BYV N21 N(CCHH)(CH3)(H) +BYV C22 C(NCH)(H)3 +BYV C12 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +BYV C11 C[6a](C[6a]C[6a]H)2(CCHH){1|C<2>,1|C<3>,1|C<4>} +BYV C16 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +BYV C09 C(C[6a]C[6a]2)(CC[6a]HH)(H)2 +BYV C08 C(C[6a]C[6a]N[6a])(CC[6a]HH)(H)2 +BYV C06 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,1|C<4>,1|N<3>} +BYV N01 N[6a](C[6a]C[6a]C)(C[6a]C[6a]N){1|C<3>,2|H<1>} +BYV C02 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHH){1|C<3>,2|C<4>} +BYV N02 N(C[6a]C[6a]N[6a])(H)2 +BYV C03 C[6a](C[6a]C[6a]C)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>} +BYV C04 C[6a](C[6a]C[6a]H)2(CH3){1|C<4>,1|N<2>,1|N<3>} +BYV C05 C[6a](C[6a]C[6a]C)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +BYV C07 C(C[6a]C[6a]2)(H)3 +BYV H1 H(C[6a]C[6a]2) +BYV H2 H(CC[6a]CH) +BYV H3 H(CC[6a]CH) +BYV H4 H(CCCH) +BYV H5 H(CCCH) +BYV H6 H(CCHN) +BYV H7 H(CCHN) +BYV H8 H(NCC) +BYV H10 H(CHHN) +BYV H11 H(CHHN) +BYV H12 H(CHHN) +BYV H13 H(C[6a]C[6a]2) +BYV H14 H(C[6a]C[6a]2) +BYV H15 H(CC[6a]CH) +BYV H16 H(CC[6a]CH) +BYV H17 H(CC[6a]CH) +BYV H18 H(CC[6a]CH) +BYV H19 H(NC[6a]H) +BYV H20 H(NC[6a]H) +BYV H21 H(C[6a]C[6a]2) +BYV H22 H(C[6a]C[6a]2) +BYV H23 H(CC[6a]HH) +BYV H24 H(CC[6a]HH) +BYV H25 H(CC[6a]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BYV C04 C07 SINGLE n 1.509 0.0144 1.509 0.0144 -BYV C03 C04 DOUBLE y 1.383 0.0100 1.383 0.0100 -BYV C04 C05 SINGLE y 1.388 0.0100 1.388 0.0100 -BYV C02 C03 SINGLE y 1.398 0.0169 1.398 0.0169 -BYV C06 C05 DOUBLE y 1.378 0.0181 1.378 0.0181 -BYV C11 C09 SINGLE n 1.510 0.0100 1.510 0.0100 -BYV C09 C08 SINGLE n 1.538 0.0110 1.538 0.0110 -BYV C02 N02 SINGLE n 1.335 0.0166 1.335 0.0166 -BYV N01 C02 DOUBLE y 1.343 0.0133 1.343 0.0133 -BYV C06 N01 SINGLE y 1.347 0.0100 1.347 0.0100 -BYV C08 C06 SINGLE n 1.507 0.0100 1.507 0.0100 -BYV C12 C11 SINGLE y 1.385 0.0100 1.385 0.0100 -BYV C11 C16 DOUBLE y 1.394 0.0100 1.394 0.0100 -BYV C13 C12 DOUBLE y 1.388 0.0100 1.388 0.0100 -BYV C15 C16 SINGLE y 1.394 0.0100 1.394 0.0100 -BYV C17 C13 SINGLE n 1.441 0.0104 1.441 0.0104 -BYV C13 C14 SINGLE y 1.388 0.0100 1.388 0.0100 -BYV N17 C17 TRIPLE n 1.149 0.0200 1.149 0.0200 -BYV C14 C15 DOUBLE y 1.385 0.0100 1.385 0.0100 -BYV C15 C18 SINGLE n 1.510 0.0100 1.510 0.0100 -BYV C18 C19 SINGLE n 1.527 0.0100 1.527 0.0100 -BYV C19 C20 SINGLE n 1.517 0.0197 1.517 0.0197 -BYV C20 N21 SINGLE n 1.467 0.0100 1.467 0.0100 -BYV N21 C22 SINGLE n 1.470 0.0124 1.470 0.0124 -BYV C14 H1 SINGLE n 1.082 0.0130 0.944 0.0123 -BYV C18 H2 SINGLE n 1.089 0.0100 0.981 0.0150 -BYV C18 H3 SINGLE n 1.089 0.0100 0.981 0.0150 -BYV C19 H4 SINGLE n 1.089 0.0100 0.987 0.0200 -BYV C19 H5 SINGLE n 1.089 0.0100 0.987 0.0200 -BYV C20 H6 SINGLE n 1.089 0.0100 0.980 0.0143 -BYV C20 H7 SINGLE n 1.089 0.0100 0.980 0.0143 -BYV N21 H8 SINGLE n 1.036 0.0160 0.899 0.0200 -BYV C22 H10 SINGLE n 1.089 0.0100 0.977 0.0113 -BYV C22 H11 SINGLE n 1.089 0.0100 0.977 0.0113 -BYV C22 H12 SINGLE n 1.089 0.0100 0.977 0.0113 -BYV C12 H13 SINGLE n 1.082 0.0130 0.944 0.0123 -BYV C16 H14 SINGLE n 1.082 0.0130 0.941 0.0156 -BYV C09 H15 SINGLE n 1.089 0.0100 0.983 0.0181 -BYV C09 H16 SINGLE n 1.089 0.0100 0.983 0.0181 -BYV C08 H17 SINGLE n 1.089 0.0100 0.980 0.0175 -BYV C08 H18 SINGLE n 1.089 0.0100 0.980 0.0175 -BYV N02 H19 SINGLE n 1.016 0.0100 0.877 0.0200 -BYV N02 H20 SINGLE n 1.016 0.0100 0.877 0.0200 -BYV C03 H21 SINGLE n 1.082 0.0130 0.943 0.0168 -BYV C05 H22 SINGLE n 1.082 0.0130 0.943 0.0168 -BYV C07 H23 SINGLE n 1.089 0.0100 0.971 0.0135 -BYV C07 H24 SINGLE n 1.089 0.0100 0.971 0.0135 -BYV C07 H25 SINGLE n 1.089 0.0100 0.971 0.0135 +BYV C04 C07 SINGLE n 1.503 0.0100 1.503 0.0100 +BYV C03 C04 DOUBLE y 1.381 0.0100 1.381 0.0100 +BYV C04 C05 SINGLE y 1.389 0.0100 1.389 0.0100 +BYV C02 C03 SINGLE y 1.418 0.0100 1.418 0.0100 +BYV C06 C05 DOUBLE y 1.382 0.0102 1.382 0.0102 +BYV C11 C09 SINGLE n 1.510 0.0100 1.510 0.0100 +BYV C09 C08 SINGLE n 1.539 0.0149 1.539 0.0149 +BYV C02 N02 SINGLE n 1.338 0.0159 1.338 0.0159 +BYV N01 C02 DOUBLE y 1.349 0.0108 1.349 0.0108 +BYV C06 N01 SINGLE y 1.348 0.0153 1.348 0.0153 +BYV C08 C06 SINGLE n 1.507 0.0176 1.507 0.0176 +BYV C12 C11 SINGLE y 1.394 0.0140 1.394 0.0140 +BYV C11 C16 DOUBLE y 1.390 0.0114 1.390 0.0114 +BYV C13 C12 DOUBLE y 1.389 0.0100 1.389 0.0100 +BYV C15 C16 SINGLE y 1.390 0.0114 1.390 0.0114 +BYV C17 C13 SINGLE n 1.444 0.0100 1.444 0.0100 +BYV C13 C14 SINGLE y 1.389 0.0100 1.389 0.0100 +BYV N17 C17 TRIPLE n 1.143 0.0104 1.143 0.0104 +BYV C14 C15 DOUBLE y 1.394 0.0140 1.394 0.0140 +BYV C15 C18 SINGLE n 1.510 0.0105 1.510 0.0105 +BYV C18 C19 SINGLE n 1.532 0.0100 1.532 0.0100 +BYV C19 C20 SINGLE n 1.518 0.0200 1.518 0.0200 +BYV C20 N21 SINGLE n 1.464 0.0100 1.464 0.0100 +BYV N21 C22 SINGLE n 1.468 0.0124 1.468 0.0124 +BYV C14 H1 SINGLE n 1.085 0.0150 0.945 0.0132 +BYV C18 H2 SINGLE n 1.092 0.0100 0.979 0.0139 +BYV C18 H3 SINGLE n 1.092 0.0100 0.979 0.0139 +BYV C19 H4 SINGLE n 1.092 0.0100 0.982 0.0161 +BYV C19 H5 SINGLE n 1.092 0.0100 0.982 0.0161 +BYV C20 H6 SINGLE n 1.092 0.0100 0.979 0.0178 +BYV C20 H7 SINGLE n 1.092 0.0100 0.979 0.0178 +BYV N21 H8 SINGLE n 1.018 0.0520 0.868 0.0200 +BYV C22 H10 SINGLE n 1.092 0.0100 0.968 0.0100 +BYV C22 H11 SINGLE n 1.092 0.0100 0.968 0.0100 +BYV C22 H12 SINGLE n 1.092 0.0100 0.968 0.0100 +BYV C12 H13 SINGLE n 1.085 0.0150 0.945 0.0132 +BYV C16 H14 SINGLE n 1.085 0.0150 0.947 0.0147 +BYV C09 H15 SINGLE n 1.092 0.0100 0.983 0.0164 +BYV C09 H16 SINGLE n 1.092 0.0100 0.983 0.0164 +BYV C08 H17 SINGLE n 1.092 0.0100 0.984 0.0161 +BYV C08 H18 SINGLE n 1.092 0.0100 0.984 0.0161 +BYV N02 H19 SINGLE n 1.013 0.0120 0.875 0.0200 +BYV N02 H20 SINGLE n 1.013 0.0120 0.875 0.0200 +BYV C03 H21 SINGLE n 1.085 0.0150 0.942 0.0153 +BYV C05 H22 SINGLE n 1.085 0.0150 0.943 0.0200 +BYV C07 H23 SINGLE n 1.092 0.0100 0.972 0.0144 +BYV C07 H24 SINGLE n 1.092 0.0100 0.972 0.0144 +BYV C07 H25 SINGLE n 1.092 0.0100 0.972 0.0144 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -133,89 +186,90 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BYV C13 C17 N17 177.968 1.50 -BYV C12 C13 C17 120.284 1.50 -BYV C12 C13 C14 119.431 1.50 -BYV C17 C13 C14 120.284 1.50 -BYV C13 C14 C15 121.263 1.50 -BYV C13 C14 H1 119.790 1.50 -BYV C15 C14 H1 118.947 1.50 -BYV C16 C15 C14 118.070 1.50 -BYV C16 C15 C18 120.965 1.50 -BYV C14 C15 C18 120.965 1.50 -BYV C15 C18 C19 113.678 2.12 -BYV C15 C18 H2 108.803 1.50 -BYV C15 C18 H3 108.803 1.50 -BYV C19 C18 H2 108.731 1.50 -BYV C19 C18 H3 108.731 1.50 -BYV H2 C18 H3 107.745 1.50 -BYV C18 C19 C20 112.944 1.60 -BYV C18 C19 H4 109.311 1.50 -BYV C18 C19 H5 109.311 1.50 -BYV C20 C19 H4 108.852 1.50 -BYV C20 C19 H5 108.852 1.50 -BYV H4 C19 H5 108.509 1.50 -BYV C19 C20 N21 111.754 2.01 -BYV C19 C20 H6 109.430 1.50 -BYV C19 C20 H7 109.430 1.50 -BYV N21 C20 H6 109.402 1.50 -BYV N21 C20 H7 109.402 1.50 -BYV H6 C20 H7 107.877 1.50 -BYV C20 N21 C22 112.615 2.70 -BYV C20 N21 H8 108.280 3.00 -BYV C22 N21 H8 108.144 3.00 -BYV N21 C22 H10 109.504 1.50 -BYV N21 C22 H11 109.504 1.50 -BYV N21 C22 H12 109.504 1.50 -BYV H10 C22 H11 109.279 1.79 -BYV H10 C22 H12 109.279 1.79 -BYV H11 C22 H12 109.279 1.79 -BYV C11 C12 C13 121.263 1.50 -BYV C11 C12 H13 118.947 1.50 -BYV C13 C12 H13 119.790 1.50 -BYV C09 C11 C12 120.965 1.50 -BYV C09 C11 C16 120.965 1.50 -BYV C12 C11 C16 118.070 1.50 -BYV C11 C16 C15 121.902 1.50 -BYV C11 C16 H14 119.049 1.50 -BYV C15 C16 H14 119.049 1.50 -BYV C11 C09 C08 113.312 1.99 -BYV C11 C09 H15 109.088 1.58 -BYV C11 C09 H16 109.088 1.58 -BYV C08 C09 H15 108.812 1.50 -BYV C08 C09 H16 108.812 1.50 -BYV H15 C09 H16 107.732 2.63 -BYV C09 C08 C06 112.491 1.83 -BYV C09 C08 H17 109.093 1.50 -BYV C09 C08 H18 109.093 1.50 -BYV C06 C08 H17 108.537 1.89 -BYV C06 C08 H18 108.537 1.89 -BYV H17 C08 H18 108.000 1.50 -BYV C05 C06 N01 121.464 1.50 -BYV C05 C06 C08 122.258 1.50 -BYV N01 C06 C08 116.278 1.50 -BYV C02 N01 C06 118.635 1.50 -BYV C03 C02 N02 120.961 1.50 -BYV C03 C02 N01 121.879 1.50 -BYV N02 C02 N01 117.161 1.55 -BYV C02 N02 H19 119.818 1.59 -BYV C02 N02 H20 119.818 1.59 -BYV H19 N02 H20 120.363 1.85 -BYV C04 C03 C02 119.340 1.50 -BYV C04 C03 H21 120.018 1.50 -BYV C02 C03 H21 120.642 1.50 -BYV C07 C04 C03 120.586 1.50 -BYV C07 C04 C05 120.917 1.50 -BYV C03 C04 C05 118.497 1.50 -BYV C04 C05 C06 120.185 1.50 -BYV C04 C05 H22 119.490 1.50 -BYV C06 C05 H22 120.325 1.50 -BYV C04 C07 H23 109.567 1.50 -BYV C04 C07 H24 109.567 1.50 -BYV C04 C07 H25 109.567 1.50 -BYV H23 C07 H24 109.348 1.50 -BYV H23 C07 H25 109.348 1.50 -BYV H24 C07 H25 109.348 1.50 +BYV C13 C17 N17 180.000 3.00 +BYV C12 C13 C17 119.717 1.50 +BYV C12 C13 C14 120.567 1.50 +BYV C17 C13 C14 119.717 1.50 +BYV C13 C14 C15 120.826 1.50 +BYV C13 C14 H1 120.070 1.50 +BYV C15 C14 H1 119.104 1.50 +BYV C16 C15 C14 118.036 1.50 +BYV C16 C15 C18 120.982 1.50 +BYV C14 C15 C18 120.982 1.50 +BYV C15 C18 C19 112.935 2.99 +BYV C15 C18 H2 108.886 1.50 +BYV C15 C18 H3 108.886 1.50 +BYV C19 C18 H2 108.848 1.50 +BYV C19 C18 H3 108.848 1.50 +BYV H2 C18 H3 107.667 2.49 +BYV C18 C19 C20 112.787 1.91 +BYV C18 C19 H4 109.379 1.50 +BYV C18 C19 H5 109.379 1.50 +BYV C20 C19 H4 108.859 1.50 +BYV C20 C19 H5 108.859 1.50 +BYV H4 C19 H5 108.192 1.50 +BYV C19 C20 N21 111.722 3.00 +BYV C19 C20 H6 109.540 1.50 +BYV C19 C20 H7 109.540 1.50 +BYV N21 C20 H6 109.371 1.50 +BYV N21 C20 H7 109.371 1.50 +BYV H6 C20 H7 107.932 1.94 +BYV C20 N21 C22 112.347 1.50 +BYV C20 N21 H8 108.261 3.00 +BYV C22 N21 H8 109.524 3.00 +BYV N21 C22 H10 109.479 1.50 +BYV N21 C22 H11 109.479 1.50 +BYV N21 C22 H12 109.479 1.50 +BYV H10 C22 H11 109.325 3.00 +BYV H10 C22 H12 109.325 3.00 +BYV H11 C22 H12 109.325 3.00 +BYV C11 C12 C13 120.826 1.50 +BYV C11 C12 H13 119.104 1.50 +BYV C13 C12 H13 120.070 1.50 +BYV C09 C11 C12 120.982 1.50 +BYV C09 C11 C16 120.982 1.50 +BYV C12 C11 C16 118.036 1.50 +BYV C11 C16 C15 121.709 1.50 +BYV C11 C16 H14 119.145 1.50 +BYV C15 C16 H14 119.145 1.50 +BYV C11 C09 C08 111.967 2.51 +BYV C11 C09 H15 109.063 1.50 +BYV C11 C09 H16 109.063 1.50 +BYV C08 C09 H15 108.915 1.50 +BYV C08 C09 H16 108.915 1.50 +BYV H15 C09 H16 107.624 3.00 +BYV C09 C08 C06 112.462 2.67 +BYV C09 C08 H17 109.156 1.50 +BYV C09 C08 H18 109.156 1.50 +BYV C06 C08 H17 108.865 2.78 +BYV C06 C08 H18 108.865 2.78 +BYV H17 C08 H18 108.074 1.50 +BYV C05 C06 N01 121.426 1.50 +BYV C05 C06 C08 122.146 1.86 +BYV N01 C06 C08 116.427 2.16 +BYV C02 N01 C06 118.729 1.50 +BYV C03 C02 N02 121.725 2.92 +BYV C03 C02 N01 121.861 1.50 +BYV N02 C02 N01 116.414 1.50 +BYV C02 N02 H19 119.693 3.00 +BYV C02 N02 H20 119.693 3.00 +BYV H19 N02 H20 120.613 3.00 +BYV C04 C03 C02 119.385 1.50 +BYV C04 C03 H21 120.346 1.50 +BYV C02 C03 H21 120.269 1.50 +BYV C07 C04 C03 120.750 1.50 +BYV C07 C04 C05 121.117 1.50 +BYV C03 C04 C05 118.133 1.50 +BYV C04 C05 C06 120.474 1.50 +BYV C04 C05 H22 119.759 1.50 +BYV C06 C05 H22 119.759 1.50 +BYV C04 C07 H23 109.565 1.50 +BYV C04 C07 H24 109.565 1.50 +BYV C04 C07 H25 109.565 1.50 +BYV H23 C07 H24 109.334 1.91 +BYV H23 C07 H25 109.334 1.91 +BYV H24 C07 H25 109.334 1.91 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -226,29 +280,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BYV const_25 C09 C11 C12 C13 180.000 10.0 2 -BYV const_29 C09 C11 C16 C15 180.000 10.0 2 -BYV sp2_sp3_8 C12 C11 C09 C08 -90.000 10.0 6 -BYV sp3_sp3_1 C06 C08 C09 C11 180.000 10.0 3 -BYV sp2_sp3_14 C05 C06 C08 C09 -90.000 10.0 6 -BYV const_40 C08 C06 N01 C02 180.000 10.0 2 -BYV const_sp2_sp2_2 C04 C05 C06 C08 180.000 5.0 2 -BYV const_18 N02 C02 N01 C06 180.000 10.0 2 -BYV sp2_sp2_1 C03 C02 N02 H19 180.000 5.0 2 -BYV const_15 N02 C02 C03 C04 180.000 10.0 2 -BYV const_10 C02 C03 C04 C07 180.000 10.0 2 -BYV other_tor_1 N17 C17 C13 C12 90.000 10.0 1 -BYV const_sp2_sp2_7 C07 C04 C05 C06 180.000 5.0 2 -BYV sp2_sp3_1 C03 C04 C07 H23 150.000 10.0 6 -BYV const_20 C11 C12 C13 C17 180.000 10.0 2 -BYV const_43 C17 C13 C14 C15 180.000 10.0 2 -BYV const_36 C13 C14 C15 C18 180.000 10.0 2 -BYV const_33 C18 C15 C16 C11 180.000 10.0 2 -BYV sp2_sp3_20 C16 C15 C18 C19 -90.000 10.0 6 -BYV sp3_sp3_10 C15 C18 C19 C20 180.000 10.0 3 -BYV sp3_sp3_19 C18 C19 C20 N21 180.000 10.0 3 -BYV sp3_sp3_29 C19 C20 N21 C22 -60.000 10.0 3 -BYV sp3_sp3_34 H10 C22 N21 C20 180.000 10.0 3 +BYV const_0 C09 C11 C12 C13 180.000 0.0 1 +BYV const_1 C09 C11 C16 C15 180.000 0.0 1 +BYV sp2_sp3_1 C12 C11 C09 C08 -90.000 20.0 6 +BYV sp3_sp3_1 C06 C08 C09 C11 180.000 10.0 3 +BYV sp2_sp3_2 C05 C06 C08 C09 -90.000 20.0 6 +BYV const_2 C08 C06 N01 C02 180.000 0.0 1 +BYV const_3 C04 C05 C06 C08 180.000 0.0 1 +BYV const_4 N02 C02 N01 C06 180.000 0.0 1 +BYV sp2_sp2_1 C03 C02 N02 H19 180.000 5.0 2 +BYV const_5 N02 C02 C03 C04 180.000 0.0 1 +BYV const_6 C02 C03 C04 C07 180.000 0.0 1 +BYV const_7 C07 C04 C05 C06 180.000 0.0 1 +BYV sp2_sp3_3 C03 C04 C07 H23 150.000 20.0 6 +BYV const_8 C11 C12 C13 C17 180.000 0.0 1 +BYV const_9 C17 C13 C14 C15 180.000 0.0 1 +BYV const_10 C13 C14 C15 C18 180.000 0.0 1 +BYV const_11 C18 C15 C16 C11 180.000 0.0 1 +BYV sp2_sp3_4 C16 C15 C18 C19 -90.000 20.0 6 +BYV sp3_sp3_2 C15 C18 C19 C20 180.000 10.0 3 +BYV sp3_sp3_3 C18 C19 C20 N21 180.000 10.0 3 +BYV sp3_sp3_4 C19 C20 N21 C22 -60.000 10.0 3 +BYV sp3_sp3_5 H10 C22 N21 C20 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -257,58 +311,79 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -BYV chir_1 N21 C20 C22 H8 both +BYV chir_1 N21 C20 C22 H8 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -BYV plan-1 C09 0.020 -BYV plan-1 C11 0.020 -BYV plan-1 C12 0.020 -BYV plan-1 C13 0.020 -BYV plan-1 C14 0.020 -BYV plan-1 C15 0.020 -BYV plan-1 C16 0.020 -BYV plan-1 C17 0.020 -BYV plan-1 C18 0.020 -BYV plan-1 H1 0.020 -BYV plan-1 H13 0.020 -BYV plan-1 H14 0.020 -BYV plan-2 C02 0.020 -BYV plan-2 C03 0.020 -BYV plan-2 C04 0.020 -BYV plan-2 C05 0.020 -BYV plan-2 C06 0.020 -BYV plan-2 C07 0.020 -BYV plan-2 C08 0.020 -BYV plan-2 H21 0.020 -BYV plan-2 H22 0.020 -BYV plan-2 N01 0.020 -BYV plan-2 N02 0.020 -BYV plan-3 C02 0.020 -BYV plan-3 H19 0.020 -BYV plan-3 H20 0.020 -BYV plan-3 N02 0.020 +BYV plan-1 C09 0.020 +BYV plan-1 C11 0.020 +BYV plan-1 C12 0.020 +BYV plan-1 C13 0.020 +BYV plan-1 C14 0.020 +BYV plan-1 C15 0.020 +BYV plan-1 C16 0.020 +BYV plan-1 C17 0.020 +BYV plan-1 C18 0.020 +BYV plan-1 H1 0.020 +BYV plan-1 H13 0.020 +BYV plan-1 H14 0.020 +BYV plan-2 C02 0.020 +BYV plan-2 C03 0.020 +BYV plan-2 C04 0.020 +BYV plan-2 C05 0.020 +BYV plan-2 C06 0.020 +BYV plan-2 C07 0.020 +BYV plan-2 C08 0.020 +BYV plan-2 H21 0.020 +BYV plan-2 H22 0.020 +BYV plan-2 N01 0.020 +BYV plan-2 N02 0.020 +BYV plan-3 C02 0.020 +BYV plan-3 H19 0.020 +BYV plan-3 H20 0.020 +BYV plan-3 N02 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +BYV ring-1 C13 YES +BYV ring-1 C14 YES +BYV ring-1 C15 YES +BYV ring-1 C12 YES +BYV ring-1 C11 YES +BYV ring-1 C16 YES +BYV ring-2 C06 YES +BYV ring-2 N01 YES +BYV ring-2 C02 YES +BYV ring-2 C03 YES +BYV ring-2 C04 YES +BYV ring-2 C05 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -BYV SMILES ACDLabs 12.01 N#Cc1cc(CCCNC)cc(c1)CCc2nc(N)cc(c2)C -BYV InChI InChI 1.03 InChI=1S/C19H24N4/c1-14-8-18(23-19(21)9-14)6-5-16-10-15(4-3-7-22-2)11-17(12-16)13-20/h8-12,22H,3-7H2,1-2H3,(H2,21,23) -BYV InChIKey InChI 1.03 ZTTVVSIEPMOZBM-UHFFFAOYSA-N -BYV SMILES_CANONICAL CACTVS 3.385 CNCCCc1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N -BYV SMILES CACTVS 3.385 CNCCCc1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N -BYV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCCNC -BYV SMILES "OpenEye OEToolkits" 2.0.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCCNC +BYV SMILES ACDLabs 12.01 "N#Cc1cc(CCCNC)cc(c1)CCc2nc(N)cc(c2)C" +BYV InChI InChI 1.03 "InChI=1S/C19H24N4/c1-14-8-18(23-19(21)9-14)6-5-16-10-15(4-3-7-22-2)11-17(12-16)13-20/h8-12,22H,3-7H2,1-2H3,(H2,21,23)" +BYV InChIKey InChI 1.03 ZTTVVSIEPMOZBM-UHFFFAOYSA-N +BYV SMILES_CANONICAL CACTVS 3.385 "CNCCCc1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N" +BYV SMILES CACTVS 3.385 "CNCCCc1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N" +BYV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCCNC" +BYV SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCCNC" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -BYV acedrg 243 "dictionary generator" -BYV acedrg_database 11 "data source" -BYV rdkit 2017.03.2 "Chemoinformatics tool" -BYV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BYV acedrg 326 "dictionary generator" +BYV acedrg_database 12 "data source" +BYV rdkit 2023.03.3 "Chemoinformatics tool" +BYV servalcat 0.4.120 'optimization tool' diff --git a/c/C0J.cif b/c/C0J.cif index c1ee9d53a..62285b92f 100644 --- a/c/C0J.cif +++ b/c/C0J.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,90 +7,127 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -C0J C0J 2-fluoro-6-{[2-(pyridin-2-yl)ethyl]amino}benzonitrile NON-POLYMER 30 18 . -# +C0J C0J "2-fluoro-6-{[2-(pyridin-2-yl)ethyl]amino}benzonitrile" NON-POLYMER 30 18 . + data_comp_C0J -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -C0J C12 C CR6 0 -1.788 28.931 54.961 -C0J C13 C CSP 0 -1.008 30.142 55.036 -C0J C11 C CR16 0 -9.140 32.059 56.692 -C0J C10 C CR16 0 -9.580 31.804 57.976 -C0J C9 C CR16 0 -8.646 31.445 58.924 -C0J C8 C CR16 0 -7.311 31.353 58.559 -C0J C7 C CR6 0 -6.943 31.624 57.249 -C0J C4 C CR6 0 -3.151 28.924 55.349 -C0J C5 C CH2 0 -5.135 30.147 56.324 -C0J C6 C CH2 0 -5.510 31.538 56.799 -C0J C3 C CR16 0 -3.852 27.719 55.252 -C0J C2 C CR16 0 -3.220 26.575 54.792 -C0J C1 C CR16 0 -1.891 26.588 54.417 -C0J N2 N NSP 0 -0.353 31.084 55.094 -C0J C C CR6 0 -1.185 27.765 54.504 -C0J F F F 0 0.122 27.777 54.135 -C0J N N NH1 0 -3.771 30.078 55.805 -C0J N1 N NRD6 0 -7.849 31.974 56.320 -C0J H11 H H 0 -9.774 32.305 56.039 -C0J H10 H H 0 -10.495 31.874 58.197 -C0J H9 H H 0 -8.912 31.263 59.812 -C0J H8 H H 0 -6.656 31.108 59.193 -C0J H5 H H 0 -5.760 29.868 55.616 -C0J H4 H H 0 -5.225 29.514 57.073 -C0J H6 H H 0 -4.922 31.791 57.544 -C0J H7 H H 0 -5.361 32.177 56.068 -C0J H2 H H 0 -4.757 27.679 55.500 -C0J H1 H H 0 -3.708 25.771 54.734 -C0J H H H 0 -1.473 25.804 54.106 -C0J H3 H H 0 -3.322 30.831 55.776 +C0J C12 C1 C CR6 0 -3.436 0.984 -0.444 +C0J C13 C2 C CSP 0 -3.657 2.343 -0.038 +C0J C11 C3 C CR16 0 3.823 -1.849 0.015 +C0J C10 C4 C CR16 0 4.922 -1.106 0.370 +C0J C9 C5 C CR16 0 4.725 0.144 0.903 +C0J C8 C6 C CR16 0 3.435 0.611 1.064 +C0J C7 C7 C CR6 0 2.363 -0.195 0.682 +C0J C4 C8 C CR6 0 -2.130 0.451 -0.588 +C0J C5 C9 C CH2 0 0.400 0.935 -0.419 +C0J C6 C10 C CH2 0 0.932 0.256 0.832 +C0J C3 C11 C CR16 0 -2.049 -0.893 -0.991 +C0J C2 C12 C CR16 0 -3.186 -1.647 -1.231 +C0J C1 C13 C CR16 0 -4.447 -1.118 -1.087 +C0J N2 N1 N NSP 0 -3.832 3.425 0.285 +C0J C C14 C CR6 0 -4.557 0.192 -0.695 +C0J F F1 F F 0 -5.791 0.727 -0.549 +C0J N N2 N NH1 0 -1.024 1.257 -0.333 +C0J N1 N3 N N20 0 2.559 -1.421 0.159 +C0J H11 H11 H H 0 3.959 -2.707 -0.351 +C0J H10 H10 H H 0 5.793 -1.449 0.250 +C0J H9 H9 H H 0 5.462 0.677 1.156 +C0J H8 H8 H H 0 3.280 1.456 1.423 +C0J H5 H5 H H 0 0.904 1.766 -0.563 +C0J H4 H4 H H 0 0.560 0.351 -1.191 +C0J H6 H6 H H 0 0.371 -0.525 1.037 +C0J H7 H7 H H 0 0.867 0.878 1.590 +C0J H2 H2 H H 0 -1.205 -1.296 -1.102 +C0J H1 H1 H H 0 -3.093 -2.544 -1.499 +C0J H H H H 0 -5.214 -1.637 -1.252 +C0J H3 H3 H H 0 -1.207 2.074 -0.085 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +C0J C12 C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(CN){1|C<3>,2|H<1>} +C0J C13 C(C[6a]C[6a]2)(N) +C0J C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +C0J C10 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +C0J C9 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +C0J C8 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +C0J C7 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +C0J C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCH){1|C<3>,1|F<1>,1|H<1>} +C0J C5 C(CC[6a]HH)(NC[6a]H)(H)2 +C0J C6 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +C0J C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +C0J C2 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|F<1>,1|N<3>} +C0J C1 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +C0J N2 N(CC[6a]) +C0J C C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|C<3>,1|H<1>,1|N<3>} +C0J F F(C[6a]C[6a]2) +C0J N N(C[6a]C[6a]2)(CCHH)(H) +C0J N1 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +C0J H11 H(C[6a]C[6a]N[6a]) +C0J H10 H(C[6a]C[6a]2) +C0J H9 H(C[6a]C[6a]2) +C0J H8 H(C[6a]C[6a]2) +C0J H5 H(CCHN) +C0J H4 H(CCHN) +C0J H6 H(CC[6a]CH) +C0J H7 H(CC[6a]CH) +C0J H2 H(C[6a]C[6a]2) +C0J H1 H(C[6a]C[6a]2) +C0J H H(C[6a]C[6a]2) +C0J H3 H(NC[6a]C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -C0J C2 C1 DOUBLE y 1.378 0.0121 1.378 0.0121 -C0J C3 C2 SINGLE y 1.383 0.0100 1.383 0.0100 -C0J C1 C SINGLE y 1.371 0.0100 1.371 0.0100 -C0J C4 C3 DOUBLE y 1.385 0.0135 1.385 0.0135 -C0J C F SINGLE n 1.357 0.0120 1.357 0.0120 -C0J C12 C DOUBLE y 1.385 0.0100 1.385 0.0100 -C0J C12 C4 SINGLE y 1.407 0.0100 1.407 0.0100 -C0J C4 N SINGLE n 1.361 0.0179 1.361 0.0179 -C0J C12 C13 SINGLE n 1.440 0.0102 1.440 0.0102 -C0J C5 N SINGLE n 1.458 0.0100 1.458 0.0100 -C0J C5 C6 SINGLE n 1.516 0.0165 1.516 0.0165 -C0J C13 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -C0J C11 N1 DOUBLE y 1.342 0.0113 1.342 0.0113 -C0J C7 N1 SINGLE y 1.339 0.0111 1.339 0.0111 -C0J C7 C6 SINGLE n 1.504 0.0100 1.504 0.0100 -C0J C11 C10 SINGLE y 1.374 0.0152 1.374 0.0152 -C0J C8 C7 DOUBLE y 1.382 0.0114 1.382 0.0114 -C0J C10 C9 DOUBLE y 1.372 0.0130 1.372 0.0130 -C0J C9 C8 SINGLE y 1.381 0.0129 1.381 0.0129 -C0J C11 H11 SINGLE n 1.082 0.0130 0.943 0.0162 -C0J C10 H10 SINGLE n 1.082 0.0130 0.944 0.0200 -C0J C9 H9 SINGLE n 1.082 0.0130 0.944 0.0191 -C0J C8 H8 SINGLE n 1.082 0.0130 0.944 0.0193 -C0J C5 H5 SINGLE n 1.089 0.0100 0.985 0.0100 -C0J C5 H4 SINGLE n 1.089 0.0100 0.985 0.0100 -C0J C6 H6 SINGLE n 1.089 0.0100 0.982 0.0148 -C0J C6 H7 SINGLE n 1.089 0.0100 0.982 0.0148 -C0J C3 H2 SINGLE n 1.082 0.0130 0.941 0.0138 -C0J C2 H1 SINGLE n 1.082 0.0130 0.942 0.0166 -C0J C1 H SINGLE n 1.082 0.0130 0.942 0.0100 -C0J N H3 SINGLE n 1.016 0.0100 0.880 0.0200 +C0J C2 C1 DOUBLE y 1.378 0.0128 1.378 0.0128 +C0J C3 C2 SINGLE y 1.383 0.0107 1.383 0.0107 +C0J C1 C SINGLE y 1.382 0.0181 1.382 0.0181 +C0J C4 C3 DOUBLE y 1.392 0.0135 1.392 0.0135 +C0J C F SINGLE n 1.353 0.0124 1.353 0.0124 +C0J C12 C DOUBLE y 1.398 0.0124 1.398 0.0124 +C0J C12 C4 SINGLE y 1.407 0.0131 1.407 0.0131 +C0J C4 N SINGLE n 1.369 0.0137 1.369 0.0137 +C0J C12 C13 SINGLE n 1.434 0.0100 1.434 0.0100 +C0J C5 N SINGLE n 1.458 0.0100 1.458 0.0100 +C0J C5 C6 SINGLE n 1.518 0.0139 1.518 0.0139 +C0J C13 N2 TRIPLE n 1.143 0.0104 1.143 0.0104 +C0J C11 N1 DOUBLE y 1.342 0.0111 1.342 0.0111 +C0J C7 N1 SINGLE y 1.347 0.0100 1.347 0.0100 +C0J C7 C6 SINGLE n 1.506 0.0100 1.506 0.0100 +C0J C11 C10 SINGLE y 1.373 0.0197 1.373 0.0197 +C0J C8 C7 DOUBLE y 1.394 0.0100 1.394 0.0100 +C0J C10 C9 DOUBLE y 1.373 0.0137 1.373 0.0137 +C0J C9 C8 SINGLE y 1.381 0.0133 1.381 0.0133 +C0J C11 H11 SINGLE n 1.085 0.0150 0.943 0.0157 +C0J C10 H10 SINGLE n 1.085 0.0150 0.943 0.0187 +C0J C9 H9 SINGLE n 1.085 0.0150 0.944 0.0160 +C0J C8 H8 SINGLE n 1.085 0.0150 0.931 0.0200 +C0J C5 H5 SINGLE n 1.092 0.0100 0.982 0.0106 +C0J C5 H4 SINGLE n 1.092 0.0100 0.982 0.0106 +C0J C6 H6 SINGLE n 1.092 0.0100 0.983 0.0130 +C0J C6 H7 SINGLE n 1.092 0.0100 0.983 0.0130 +C0J C3 H2 SINGLE n 1.085 0.0150 0.942 0.0140 +C0J C2 H1 SINGLE n 1.085 0.0150 0.941 0.0138 +C0J C1 H SINGLE n 1.085 0.0150 0.940 0.0104 +C0J N H3 SINGLE n 1.013 0.0120 0.877 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -99,56 +135,57 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -C0J C C12 C4 120.309 1.50 -C0J C C12 C13 120.533 1.50 -C0J C4 C12 C13 119.157 2.08 -C0J C12 C13 N2 177.968 1.50 -C0J N1 C11 C10 123.635 1.50 -C0J N1 C11 H11 117.935 1.50 -C0J C10 C11 H11 118.430 1.50 -C0J C11 C10 C9 118.315 1.50 -C0J C11 C10 H10 120.772 1.50 -C0J C9 C10 H10 120.913 1.50 -C0J C10 C9 C8 118.996 1.50 -C0J C10 C9 H9 120.513 1.50 -C0J C8 C9 H9 120.492 1.50 -C0J C7 C8 C9 119.287 1.50 -C0J C7 C8 H8 120.142 1.50 -C0J C9 C8 H8 120.571 1.50 -C0J N1 C7 C6 116.605 1.50 -C0J N1 C7 C8 121.694 1.50 -C0J C6 C7 C8 121.702 1.50 -C0J C3 C4 C12 119.443 1.58 -C0J C3 C4 N 121.470 1.76 -C0J C12 C4 N 119.088 2.55 -C0J N C5 C6 112.002 1.73 -C0J N C5 H5 108.977 1.50 -C0J N C5 H4 108.977 1.50 -C0J C6 C5 H5 109.149 1.50 -C0J C6 C5 H4 109.149 1.50 -C0J H5 C5 H4 107.881 1.50 -C0J C5 C6 C7 112.549 1.80 -C0J C5 C6 H6 108.999 1.50 -C0J C5 C6 H7 108.999 1.50 -C0J C7 C6 H6 109.143 1.50 -C0J C7 C6 H7 109.143 1.50 -C0J H6 C6 H7 107.872 1.50 -C0J C2 C3 C4 120.344 1.50 -C0J C2 C3 H2 119.966 1.50 -C0J C4 C3 H2 119.690 1.50 -C0J C1 C2 C3 121.236 1.50 -C0J C1 C2 H1 119.367 1.50 -C0J C3 C2 H1 119.398 1.50 -C0J C2 C1 C 118.470 1.50 -C0J C2 C1 H 120.887 1.50 -C0J C C1 H 120.643 1.50 -C0J C1 C F 119.683 1.50 -C0J C1 C C12 120.198 1.50 -C0J F C C12 120.119 1.50 -C0J C4 N C5 124.251 1.50 -C0J C4 N H3 118.082 2.04 -C0J C5 N H3 117.667 1.50 -C0J C11 N1 C7 118.074 1.50 +C0J C C12 C4 120.813 1.50 +C0J C C12 C13 120.537 1.99 +C0J C4 C12 C13 118.650 3.00 +C0J C12 C13 N2 180.000 3.00 +C0J N1 C11 C10 123.607 1.50 +C0J N1 C11 H11 117.931 1.50 +C0J C10 C11 H11 118.470 1.50 +C0J C11 C10 C9 118.416 1.50 +C0J C11 C10 H10 120.724 1.50 +C0J C9 C10 H10 120.859 1.50 +C0J C10 C9 C8 119.034 1.50 +C0J C10 C9 H9 120.498 1.50 +C0J C8 C9 H9 120.467 1.50 +C0J C7 C8 C9 119.320 1.50 +C0J C7 C8 H8 120.117 1.50 +C0J C9 C8 H8 120.564 1.50 +C0J N1 C7 C6 116.715 1.50 +C0J N1 C7 C8 121.656 1.50 +C0J C6 C7 C8 121.629 1.89 +C0J C3 C4 C12 118.490 2.44 +C0J C3 C4 N 121.291 3.00 +C0J C12 C4 N 120.220 3.00 +C0J N C5 C6 112.396 2.50 +C0J N C5 H5 108.989 1.80 +C0J N C5 H4 108.989 1.80 +C0J C6 C5 H5 108.713 1.50 +C0J C6 C5 H4 108.713 1.50 +C0J H5 C5 H4 107.834 1.50 +C0J C5 C6 C7 112.431 3.00 +C0J C5 C6 H6 109.299 1.50 +C0J C5 C6 H7 109.299 1.50 +C0J C7 C6 H6 109.126 1.50 +C0J C7 C6 H7 109.126 1.50 +C0J H6 C6 H7 107.895 1.50 +C0J C2 C3 C4 119.897 1.50 +C0J C2 C3 H2 120.201 1.50 +C0J C4 C3 H2 119.902 1.50 +C0J C1 C2 C3 120.738 1.50 +C0J C1 C2 H1 119.613 1.50 +C0J C3 C2 H1 119.649 1.50 +C0J C2 C1 C 118.061 1.50 +C0J C2 C1 H 121.120 1.50 +C0J C C1 H 120.819 1.50 +C0J C1 C F 118.750 1.50 +C0J C1 C C12 122.001 1.50 +C0J F C C12 119.250 1.50 +C0J C4 N C5 123.535 3.00 +C0J C4 N H3 118.525 3.00 +C0J C5 N H3 117.940 1.50 +C0J C11 N1 C7 117.958 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -159,74 +196,94 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -C0J other_tor_1 N2 C13 C12 C 90.000 10.0 1 -C0J const_20 F C C12 C13 0.000 10.0 2 -C0J const_40 C13 C12 C4 N 0.000 10.0 2 -C0J const_29 C1 C2 C3 C4 0.000 10.0 2 -C0J const_25 C C1 C2 C3 0.000 10.0 2 -C0J const_23 F C C1 C2 180.000 10.0 2 -C0J const_sp2_sp2_1 C10 C11 N1 C7 0.000 5.0 2 -C0J const_41 C9 C10 C11 N1 0.000 10.0 2 -C0J const_13 C11 C10 C9 C8 0.000 10.0 2 -C0J const_sp2_sp2_9 C7 C8 C9 C10 0.000 5.0 2 -C0J const_sp2_sp2_7 C6 C7 C8 C9 180.000 5.0 2 -C0J const_sp2_sp2_4 C6 C7 N1 C11 180.000 5.0 2 -C0J sp2_sp3_8 N1 C7 C6 C5 -90.000 10.0 6 -C0J const_34 C2 C3 C4 N 180.000 10.0 2 -C0J sp2_sp2_1 C3 C4 N C5 180.000 5.0 2 -C0J sp2_sp3_2 C4 N C5 C6 120.000 10.0 6 -C0J sp3_sp3_1 N C5 C6 C7 180.000 10.0 3 +C0J const_0 F C C12 C13 0.000 0.0 1 +C0J const_1 C13 C12 C4 N 0.000 0.0 1 +C0J const_2 C1 C2 C3 C4 0.000 0.0 1 +C0J const_3 C C1 C2 C3 0.000 0.0 1 +C0J const_4 F C C1 C2 180.000 0.0 1 +C0J const_5 C10 C11 N1 C7 0.000 0.0 1 +C0J const_6 C9 C10 C11 N1 0.000 0.0 1 +C0J const_7 C11 C10 C9 C8 0.000 0.0 1 +C0J const_8 C7 C8 C9 C10 0.000 0.0 1 +C0J const_9 C6 C7 C8 C9 180.000 0.0 1 +C0J const_10 C6 C7 N1 C11 180.000 0.0 1 +C0J sp2_sp3_1 N1 C7 C6 C5 -90.000 20.0 6 +C0J const_11 C2 C3 C4 N 180.000 0.0 1 +C0J sp2_sp2_1 C3 C4 N C5 180.000 5.0 2 +C0J sp2_sp3_2 C4 N C5 C6 120.000 20.0 6 +C0J sp3_sp3_1 N C5 C6 C7 180.000 10.0 3 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -C0J plan-1 C 0.020 -C0J plan-1 C1 0.020 -C0J plan-1 C12 0.020 -C0J plan-1 C13 0.020 -C0J plan-1 C2 0.020 -C0J plan-1 C3 0.020 -C0J plan-1 C4 0.020 -C0J plan-1 F 0.020 -C0J plan-1 H 0.020 -C0J plan-1 H1 0.020 -C0J plan-1 H2 0.020 -C0J plan-1 N 0.020 -C0J plan-2 C10 0.020 -C0J plan-2 C11 0.020 -C0J plan-2 C6 0.020 -C0J plan-2 C7 0.020 -C0J plan-2 C8 0.020 -C0J plan-2 C9 0.020 -C0J plan-2 H10 0.020 -C0J plan-2 H11 0.020 -C0J plan-2 H8 0.020 -C0J plan-2 H9 0.020 -C0J plan-2 N1 0.020 -C0J plan-3 C4 0.020 -C0J plan-3 C5 0.020 -C0J plan-3 H3 0.020 -C0J plan-3 N 0.020 +C0J plan-1 C 0.020 +C0J plan-1 C1 0.020 +C0J plan-1 C12 0.020 +C0J plan-1 C13 0.020 +C0J plan-1 C2 0.020 +C0J plan-1 C3 0.020 +C0J plan-1 C4 0.020 +C0J plan-1 F 0.020 +C0J plan-1 H 0.020 +C0J plan-1 H1 0.020 +C0J plan-1 H2 0.020 +C0J plan-1 N 0.020 +C0J plan-2 C10 0.020 +C0J plan-2 C11 0.020 +C0J plan-2 C6 0.020 +C0J plan-2 C7 0.020 +C0J plan-2 C8 0.020 +C0J plan-2 C9 0.020 +C0J plan-2 H10 0.020 +C0J plan-2 H11 0.020 +C0J plan-2 H8 0.020 +C0J plan-2 H9 0.020 +C0J plan-2 N1 0.020 +C0J plan-3 C4 0.020 +C0J plan-3 C5 0.020 +C0J plan-3 H3 0.020 +C0J plan-3 N 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +C0J ring-1 C12 YES +C0J ring-1 C4 YES +C0J ring-1 C3 YES +C0J ring-1 C2 YES +C0J ring-1 C1 YES +C0J ring-1 C YES +C0J ring-2 C11 YES +C0J ring-2 C10 YES +C0J ring-2 C9 YES +C0J ring-2 C8 YES +C0J ring-2 C7 YES +C0J ring-2 N1 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -C0J SMILES ACDLabs 12.01 c2(C#N)c(NCCc1ccccn1)cccc2F -C0J InChI InChI 1.03 InChI=1S/C14H12FN3/c15-13-5-3-6-14(12(13)10-16)18-9-7-11-4-1-2-8-17-11/h1-6,8,18H,7,9H2 -C0J InChIKey InChI 1.03 YVRWCTBZWMJROU-UHFFFAOYSA-N -C0J SMILES_CANONICAL CACTVS 3.385 Fc1cccc(NCCc2ccccn2)c1C#N -C0J SMILES CACTVS 3.385 Fc1cccc(NCCc2ccccn2)c1C#N -C0J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1ccnc(c1)CCNc2cccc(c2C#N)F -C0J SMILES "OpenEye OEToolkits" 2.0.6 c1ccnc(c1)CCNc2cccc(c2C#N)F +C0J SMILES ACDLabs 12.01 "c2(C#N)c(NCCc1ccccn1)cccc2F" +C0J InChI InChI 1.03 "InChI=1S/C14H12FN3/c15-13-5-3-6-14(12(13)10-16)18-9-7-11-4-1-2-8-17-11/h1-6,8,18H,7,9H2" +C0J InChIKey InChI 1.03 YVRWCTBZWMJROU-UHFFFAOYSA-N +C0J SMILES_CANONICAL CACTVS 3.385 "Fc1cccc(NCCc2ccccn2)c1C#N" +C0J SMILES CACTVS 3.385 "Fc1cccc(NCCc2ccccn2)c1C#N" +C0J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)CCNc2cccc(c2C#N)F" +C0J SMILES "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)CCNc2cccc(c2C#N)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -C0J acedrg 243 "dictionary generator" -C0J acedrg_database 11 "data source" -C0J rdkit 2017.03.2 "Chemoinformatics tool" -C0J refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +C0J acedrg 326 "dictionary generator" +C0J acedrg_database 12 "data source" +C0J rdkit 2023.03.3 "Chemoinformatics tool" +C0J servalcat 0.4.120 'optimization tool' diff --git a/c/C0M.cif b/c/C0M.cif index e61b878f0..acd447387 100644 --- a/c/C0M.cif +++ b/c/C0M.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,157 +7,226 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -C0M C0M N-{3-CYANO-6-[3-(1-PIPERIDINYL)PROPANOYL]-4,5,6,7-TETRAHYDROTHIENO[2,3-C]PYRIDIN-2-YL}1-NAPHTHALENECARBOXAMIDE NON-POLYMER 62 34 . -# +C0M C0M "N-{3-CYANO-6-[3-(1-PIPERIDINYL)PROPANOYL]-4,5,6,7-TETRAHYDROTHIENO[2,3-C]PYRIDIN-2-YL}1-NAPHTHALENECARBOXAMIDE" NON-POLYMER 62 34 . + data_comp_C0M -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -C0M C1 C CH2 0 24.180 5.373 33.363 -C0M C2 C CR56 0 23.651 6.750 33.114 -C0M O26 O O 0 28.571 6.521 32.982 -C0M C25 C C 0 27.732 5.792 32.463 -C0M C27 C CH2 0 28.194 4.644 31.579 -C0M C28 C CH2 0 27.918 4.884 30.103 -C0M N29 N NT 0 28.435 6.190 29.640 -C0M C34 C CH2 0 29.860 6.116 29.290 -C0M C33 C CH2 0 30.412 7.489 28.955 -C0M C32 C CH2 0 29.623 8.140 27.833 -C0M C31 C CH2 0 28.137 8.119 28.140 -C0M C30 C CH2 0 27.668 6.723 28.506 -C0M N5 N NR6 0 26.401 6.086 32.525 -C0M C6 C CH2 0 25.310 5.105 32.383 -C0M C4 C CH2 0 26.005 7.531 32.603 -C0M C3 C CR56 0 24.531 7.706 32.759 -C0M S9 S S2 0 23.764 9.159 32.522 -C0M C8 C CR5 0 22.222 8.603 32.865 -C0M C7 C CR5 0 22.332 7.226 33.177 -C0M C10 C CSP 0 21.225 6.407 33.524 -C0M N11 N NSP 0 20.355 5.722 33.832 -C0M N12 N NH1 0 21.069 9.405 32.828 -C0M C13 C C 0 20.961 10.741 32.517 -C0M O14 O O 0 21.835 11.369 31.925 -C0M C15 C CR6 0 19.707 11.460 32.938 -C0M C20 C CR16 0 19.363 11.403 34.268 -C0M C19 C CR16 0 18.214 12.056 34.755 -C0M C18 C CR16 0 17.423 12.764 33.907 -C0M C16 C CR66 0 18.898 12.204 32.015 -C0M C21 C CR16 0 19.158 12.337 30.620 -C0M C22 C CR16 0 18.334 13.062 29.802 -C0M C23 C CR16 0 17.196 13.700 30.322 -C0M C24 C CR16 0 16.903 13.603 31.648 -C0M C17 C CR66 0 17.734 12.862 32.527 -C0M H11 H H 0 24.511 5.304 34.277 -C0M H12 H H 0 23.474 4.714 33.240 -C0M H271 H H 0 27.759 3.822 31.853 -C0M H272 H H 0 29.148 4.520 31.698 -C0M H281 H H 0 26.953 4.845 29.952 -C0M H282 H H 0 28.331 4.171 29.578 -C0M H341 H H 0 30.357 5.741 30.037 -C0M H342 H H 0 29.974 5.526 28.525 -C0M H331 H H 0 31.351 7.405 28.687 -C0M H332 H H 0 30.374 8.058 29.752 -C0M H321 H H 0 29.791 7.661 26.993 -C0M H322 H H 0 29.921 9.067 27.717 -C0M H311 H H 0 27.638 8.435 27.358 -C0M H312 H H 0 27.950 8.729 28.884 -C0M H301 H H 0 26.723 6.753 28.738 -C0M H302 H H 0 27.773 6.132 27.740 -C0M H61 H H 0 24.956 5.140 31.459 -C0M H62 H H 0 25.656 4.194 32.549 -C0M H41 H H 0 26.301 7.987 31.787 -C0M H42 H H 0 26.459 7.951 33.362 -C0M HN12 H H 0 20.333 8.980 33.028 -C0M H20 H H 0 19.900 10.918 34.866 -C0M H19 H H 0 17.992 12.002 35.671 -C0M H18 H H 0 16.654 13.199 34.240 -C0M H21 H H 0 19.914 11.919 30.246 -C0M H22 H H 0 18.532 13.133 28.882 -C0M H23 H H 0 16.632 14.196 29.750 -C0M H24 H H 0 16.136 14.034 31.989 +C0M C1 C1 C CH2 0 24.181 5.348 33.477 +C0M C2 C2 C CR56 0 23.664 6.719 33.200 +C0M O26 O26 O O 0 28.579 6.503 32.875 +C0M C25 C25 C C 0 27.734 5.745 32.403 +C0M C27 C27 C CH2 0 28.217 4.586 31.538 +C0M C28 C28 C CH2 0 28.154 4.828 30.037 +C0M N29 N29 N N30 0 28.650 6.181 29.633 +C0M C34 C34 C CH2 0 30.065 6.158 29.140 +C0M C33 C33 C CH2 0 30.577 7.563 28.833 +C0M C32 C32 C CH2 0 29.654 8.312 27.876 +C0M C31 C31 C CH2 0 28.207 8.286 28.358 +C0M C30 C30 C CH2 0 27.733 6.868 28.670 +C0M N5 N5 N NH0 0 26.393 6.016 32.509 +C0M C6 C6 C CH2 0 25.300 5.011 32.491 +C0M C4 C4 C CH2 0 25.980 7.429 32.556 +C0M C3 C3 C CR56 0 24.516 7.653 32.764 +C0M S9 S9 S S2 0 23.733 9.167 32.488 +C0M C8 C8 C CR5 0 22.188 8.555 32.964 +C0M C7 C7 C CR5 0 22.317 7.209 33.311 +C0M C10 C10 C CSP 0 21.221 6.412 33.744 +C0M N11 N11 N NSP 0 20.340 5.772 34.092 +C0M N12 N12 N NH1 0 21.001 9.295 32.968 +C0M C13 C13 C C 0 20.791 10.569 32.460 +C0M O14 O14 O O 0 21.654 11.157 31.814 +C0M C15 C15 C CR6 0 19.539 11.334 32.828 +C0M C20 C20 C CR16 0 19.117 11.232 34.133 +C0M C19 C19 C CR16 0 17.987 11.918 34.604 +C0M C18 C18 C CR16 0 17.303 12.743 33.777 +C0M C16 C16 C CR66 0 18.856 12.235 31.939 +C0M C21 C21 C CR16 0 19.194 12.457 30.576 +C0M C22 C22 C CR16 0 18.478 13.309 29.785 +C0M C23 C23 C CR16 0 17.367 13.986 30.296 +C0M C24 C24 C CR16 0 16.988 13.795 31.583 +C0M C17 C17 C CR66 0 17.708 12.924 32.435 +C0M H11 H11 H H 0 24.521 5.306 34.385 +C0M H12 H12 H H 0 23.463 4.702 33.389 +C0M H271 H271 H H 0 27.715 3.784 31.750 +C0M H272 H272 H H 0 29.137 4.391 31.776 +C0M H281 H281 H H 0 27.224 4.718 29.744 +C0M H282 H282 H H 0 28.685 4.138 29.583 +C0M H341 H341 H H 0 30.122 5.609 28.334 +C0M H342 H342 H H 0 30.636 5.753 29.819 +C0M H331 H331 H H 0 31.472 7.501 28.437 +C0M H332 H332 H H 0 30.656 8.068 29.671 +C0M H321 H321 H H 0 29.709 7.906 26.986 +C0M H322 H322 H H 0 29.953 9.241 27.799 +C0M H311 H311 H H 0 27.628 8.674 27.667 +C0M H312 H312 H H 0 28.122 8.839 29.164 +C0M H301 H301 H H 0 26.837 6.913 29.052 +C0M H302 H302 H H 0 27.682 6.353 27.842 +C0M H61 H61 H H 0 24.926 4.958 31.591 +C0M H62 H62 H H 0 25.653 4.131 32.721 +C0M H41 H41 H H 0 26.247 7.859 31.722 +C0M H42 H42 H H 0 26.461 7.874 33.278 +C0M HN12 HN12 H H 0 20.320 8.904 33.294 +C0M H20 H20 H H 0 19.574 10.660 34.722 +C0M H19 H19 H H 0 17.706 11.807 35.499 +C0M H18 H18 H H 0 16.547 13.207 34.100 +C0M H21 H21 H H 0 19.935 12.012 30.204 +C0M H22 H22 H H 0 18.736 13.442 28.887 +C0M H23 H23 H H 0 16.878 14.574 29.742 +C0M H24 H24 H H 0 16.240 14.261 31.922 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +C0M C1 C[6](C[5a,6]C[5a,6]C[5a])(C[6]N[6]HH)(H)2{1|C<2>,1|C<4>,1|S<2>,2|C<3>} +C0M C2 C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HH){2|N<3>,4|H<1>} +C0M O26 O(CN[6]C) +C0M C25 C(N[6]C[6]2)(CCHH)(O) +C0M C27 C(CN[6]HH)(CN[6]O)(H)2 +C0M C28 C(N[6]C[6]2)(CCHH)(H)2 +C0M N29 N[6](C[6]C[6]HH)2(CCHH){1|C<4>,4|H<1>} +C0M C34 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +C0M C33 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +C0M C32 C[6](C[6]C[6]HH)2(H)2{1|N<3>,4|H<1>} +C0M C31 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +C0M C30 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +C0M N5 N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CCO){1|C<3>,1|S<2>,2|H<1>} +C0M C6 C[6](C[6]C[5a,6]HH)(N[6]C[6]C)(H)2{2|C<3>,2|H<1>} +C0M C4 C[6](C[5a,6]C[5a,6]S[5a])(N[6]C[6]C)(H)2{1|C<4>,2|C<3>,2|H<1>} +C0M C3 C[5a,6](C[5a,6]C[5a]C[6])(C[6]N[6]HH)(S[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>,1|N<3>,2|H<1>} +C0M S9 S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<2>,1|C<4>,1|N<3>,2|H<1>} +C0M C8 C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH){2|C<4>} +C0M C7 C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CN){2|C<4>,2|H<1>} +C0M C10 C(C[5a]C[5a,6]C[5a])(N) +C0M N11 N(CC[5a]) +C0M N12 N(C[5a]C[5a]S[5a])(CC[6a]O)(H) +C0M C13 C(C[6a]C[6a,6a]C[6a])(NC[5a]H)(O) +C0M O14 O(CC[6a]N) +C0M C15 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CNO){2|H<1>,3|C<3>} +C0M C20 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +C0M C19 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){3|C<3>} +C0M C18 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +C0M C16 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){2|C<3>,4|H<1>} +C0M C21 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +C0M C22 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +C0M C23 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +C0M C24 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +C0M C17 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,3|H<1>} +C0M H11 H(C[6]C[5a,6]C[6]H) +C0M H12 H(C[6]C[5a,6]C[6]H) +C0M H271 H(CCCH) +C0M H272 H(CCCH) +C0M H281 H(CN[6]CH) +C0M H282 H(CN[6]CH) +C0M H341 H(C[6]C[6]N[6]H) +C0M H342 H(C[6]C[6]N[6]H) +C0M H331 H(C[6]C[6]2H) +C0M H332 H(C[6]C[6]2H) +C0M H321 H(C[6]C[6]2H) +C0M H322 H(C[6]C[6]2H) +C0M H311 H(C[6]C[6]2H) +C0M H312 H(C[6]C[6]2H) +C0M H301 H(C[6]C[6]N[6]H) +C0M H302 H(C[6]C[6]N[6]H) +C0M H61 H(C[6]C[6]N[6]H) +C0M H62 H(C[6]C[6]N[6]H) +C0M H41 H(C[6]C[5a,6]N[6]H) +C0M H42 H(C[6]C[5a,6]N[6]H) +C0M HN12 H(NC[5a]C) +C0M H20 H(C[6a]C[6a]2) +C0M H19 H(C[6a]C[6a]2) +C0M H18 H(C[6a]C[6a,6a]C[6a]) +C0M H21 H(C[6a]C[6a,6a]C[6a]) +C0M H22 H(C[6a]C[6a]2) +C0M H23 H(C[6a]C[6a]2) +C0M H24 H(C[6a]C[6a,6a]C[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -C0M C1 C6 SINGLE n 1.514 0.0149 1.514 0.0149 -C0M C1 C2 SINGLE n 1.497 0.0100 1.497 0.0100 -C0M C2 C3 DOUBLE y 1.347 0.0200 1.347 0.0200 -C0M C2 C7 SINGLE y 1.375 0.0154 1.375 0.0154 -C0M O26 C25 DOUBLE n 1.226 0.0100 1.226 0.0100 -C0M C25 N5 SINGLE n 1.356 0.0100 1.356 0.0100 -C0M C25 C27 SINGLE n 1.507 0.0192 1.507 0.0192 -C0M C27 C28 SINGLE n 1.516 0.0172 1.516 0.0172 -C0M C28 N29 SINGLE n 1.468 0.0141 1.468 0.0141 -C0M N29 C30 SINGLE n 1.462 0.0143 1.462 0.0143 -C0M N29 C34 SINGLE n 1.462 0.0143 1.462 0.0143 -C0M C34 C33 SINGLE n 1.513 0.0163 1.513 0.0163 -C0M C33 C32 SINGLE n 1.515 0.0113 1.515 0.0113 -C0M C32 C31 SINGLE n 1.515 0.0113 1.515 0.0113 -C0M C31 C30 SINGLE n 1.513 0.0163 1.513 0.0163 -C0M N5 C6 SINGLE n 1.464 0.0100 1.464 0.0100 -C0M N5 C4 SINGLE n 1.471 0.0165 1.471 0.0165 -C0M C4 C3 SINGLE n 1.489 0.0122 1.489 0.0122 -C0M C3 S9 SINGLE y 1.695 0.0200 1.695 0.0200 -C0M S9 C8 SINGLE y 1.695 0.0200 1.695 0.0200 -C0M C8 C7 DOUBLE y 1.385 0.0200 1.385 0.0200 -C0M C8 N12 SINGLE n 1.377 0.0194 1.377 0.0194 -C0M C7 C10 SINGLE n 1.420 0.0100 1.420 0.0100 -C0M C10 N11 TRIPLE n 1.149 0.0200 1.149 0.0200 -C0M N12 C13 SINGLE n 1.360 0.0157 1.360 0.0157 -C0M C13 O14 DOUBLE n 1.228 0.0106 1.228 0.0106 -C0M C13 C15 SINGLE n 1.501 0.0100 1.501 0.0100 -C0M C15 C16 SINGLE y 1.426 0.0100 1.426 0.0100 -C0M C15 C20 DOUBLE y 1.371 0.0100 1.371 0.0100 -C0M C20 C19 SINGLE y 1.406 0.0100 1.406 0.0100 -C0M C19 C18 DOUBLE y 1.357 0.0100 1.357 0.0100 -C0M C18 C17 SINGLE y 1.415 0.0100 1.415 0.0100 -C0M C16 C21 DOUBLE y 1.417 0.0100 1.417 0.0100 -C0M C16 C17 SINGLE y 1.423 0.0100 1.423 0.0100 -C0M C21 C22 SINGLE y 1.365 0.0100 1.365 0.0100 -C0M C22 C23 DOUBLE y 1.402 0.0131 1.402 0.0131 -C0M C23 C24 SINGLE y 1.358 0.0118 1.358 0.0118 -C0M C24 C17 DOUBLE y 1.415 0.0100 1.415 0.0100 -C0M C1 H11 SINGLE n 1.089 0.0100 0.974 0.0100 -C0M C1 H12 SINGLE n 1.089 0.0100 0.974 0.0100 -C0M C27 H271 SINGLE n 1.089 0.0100 0.970 0.0100 -C0M C27 H272 SINGLE n 1.089 0.0100 0.970 0.0100 -C0M C28 H281 SINGLE n 1.089 0.0100 0.977 0.0100 -C0M C28 H282 SINGLE n 1.089 0.0100 0.977 0.0100 -C0M C34 H341 SINGLE n 1.089 0.0100 0.973 0.0129 -C0M C34 H342 SINGLE n 1.089 0.0100 0.973 0.0129 -C0M C33 H331 SINGLE n 1.089 0.0100 0.980 0.0120 -C0M C33 H332 SINGLE n 1.089 0.0100 0.980 0.0120 -C0M C32 H321 SINGLE n 1.089 0.0100 0.981 0.0121 -C0M C32 H322 SINGLE n 1.089 0.0100 0.981 0.0121 -C0M C31 H311 SINGLE n 1.089 0.0100 0.980 0.0120 -C0M C31 H312 SINGLE n 1.089 0.0100 0.980 0.0120 -C0M C30 H301 SINGLE n 1.089 0.0100 0.973 0.0129 -C0M C30 H302 SINGLE n 1.089 0.0100 0.973 0.0129 -C0M C6 H61 SINGLE n 1.089 0.0100 0.990 0.0153 -C0M C6 H62 SINGLE n 1.089 0.0100 0.990 0.0153 -C0M C4 H41 SINGLE n 1.089 0.0100 0.980 0.0174 -C0M C4 H42 SINGLE n 1.089 0.0100 0.980 0.0174 -C0M N12 HN12 SINGLE n 1.016 0.0100 0.873 0.0200 -C0M C20 H20 SINGLE n 1.082 0.0130 0.938 0.0129 -C0M C19 H19 SINGLE n 1.082 0.0130 0.944 0.0158 -C0M C18 H18 SINGLE n 1.082 0.0130 0.944 0.0192 -C0M C21 H21 SINGLE n 1.082 0.0130 0.944 0.0160 -C0M C22 H22 SINGLE n 1.082 0.0130 0.944 0.0184 -C0M C23 H23 SINGLE n 1.082 0.0130 0.944 0.0184 -C0M C24 H24 SINGLE n 1.082 0.0130 0.944 0.0192 +C0M C1 C6 SINGLE n 1.527 0.0100 1.527 0.0100 +C0M C1 C2 SINGLE n 1.495 0.0100 1.495 0.0100 +C0M C2 C3 DOUBLE y 1.362 0.0200 1.362 0.0200 +C0M C2 C7 SINGLE y 1.433 0.0100 1.433 0.0100 +C0M O26 C25 DOUBLE n 1.227 0.0100 1.227 0.0100 +C0M C25 N5 SINGLE n 1.355 0.0100 1.355 0.0100 +C0M C25 C27 SINGLE n 1.513 0.0117 1.513 0.0117 +C0M C27 C28 SINGLE n 1.519 0.0100 1.519 0.0100 +C0M C28 N29 SINGLE n 1.470 0.0138 1.470 0.0138 +C0M N29 C30 SINGLE n 1.468 0.0148 1.468 0.0148 +C0M N29 C34 SINGLE n 1.468 0.0148 1.468 0.0148 +C0M C34 C33 SINGLE n 1.519 0.0124 1.519 0.0124 +C0M C33 C32 SINGLE n 1.517 0.0127 1.517 0.0127 +C0M C32 C31 SINGLE n 1.517 0.0127 1.517 0.0127 +C0M C31 C30 SINGLE n 1.519 0.0124 1.519 0.0124 +C0M N5 C6 SINGLE n 1.470 0.0100 1.470 0.0100 +C0M N5 C4 SINGLE n 1.457 0.0103 1.457 0.0103 +C0M C4 C3 SINGLE n 1.493 0.0100 1.493 0.0100 +C0M C3 S9 SINGLE y 1.731 0.0100 1.731 0.0100 +C0M S9 C8 SINGLE y 1.727 0.0100 1.727 0.0100 +C0M C8 C7 DOUBLE y 1.384 0.0143 1.384 0.0143 +C0M C8 N12 SINGLE n 1.386 0.0128 1.386 0.0128 +C0M C7 C10 SINGLE n 1.422 0.0100 1.422 0.0100 +C0M C10 N11 TRIPLE n 1.143 0.0100 1.143 0.0100 +C0M N12 C13 SINGLE n 1.366 0.0154 1.366 0.0154 +C0M C13 O14 DOUBLE n 1.227 0.0112 1.227 0.0112 +C0M C13 C15 SINGLE n 1.502 0.0100 1.502 0.0100 +C0M C15 C16 SINGLE y 1.429 0.0100 1.429 0.0100 +C0M C15 C20 DOUBLE y 1.371 0.0100 1.371 0.0100 +C0M C20 C19 SINGLE y 1.405 0.0100 1.405 0.0100 +C0M C19 C18 DOUBLE y 1.359 0.0120 1.359 0.0120 +C0M C18 C17 SINGLE y 1.415 0.0100 1.415 0.0100 +C0M C16 C21 DOUBLE y 1.417 0.0100 1.417 0.0100 +C0M C16 C17 SINGLE y 1.424 0.0100 1.424 0.0100 +C0M C21 C22 SINGLE y 1.365 0.0115 1.365 0.0115 +C0M C22 C23 DOUBLE y 1.402 0.0144 1.402 0.0144 +C0M C23 C24 SINGLE y 1.359 0.0134 1.359 0.0134 +C0M C24 C17 DOUBLE y 1.415 0.0100 1.415 0.0100 +C0M C1 H11 SINGLE n 1.092 0.0100 0.970 0.0100 +C0M C1 H12 SINGLE n 1.092 0.0100 0.970 0.0100 +C0M C27 H271 SINGLE n 1.092 0.0100 0.970 0.0100 +C0M C27 H272 SINGLE n 1.092 0.0100 0.970 0.0100 +C0M C28 H281 SINGLE n 1.092 0.0100 0.981 0.0117 +C0M C28 H282 SINGLE n 1.092 0.0100 0.981 0.0117 +C0M C34 H341 SINGLE n 1.092 0.0100 0.973 0.0187 +C0M C34 H342 SINGLE n 1.092 0.0100 0.973 0.0187 +C0M C33 H331 SINGLE n 1.092 0.0100 0.981 0.0167 +C0M C33 H332 SINGLE n 1.092 0.0100 0.981 0.0167 +C0M C32 H321 SINGLE n 1.092 0.0100 0.979 0.0131 +C0M C32 H322 SINGLE n 1.092 0.0100 0.979 0.0131 +C0M C31 H311 SINGLE n 1.092 0.0100 0.981 0.0167 +C0M C31 H312 SINGLE n 1.092 0.0100 0.981 0.0167 +C0M C30 H301 SINGLE n 1.092 0.0100 0.973 0.0187 +C0M C30 H302 SINGLE n 1.092 0.0100 0.973 0.0187 +C0M C6 H61 SINGLE n 1.092 0.0100 0.976 0.0100 +C0M C6 H62 SINGLE n 1.092 0.0100 0.976 0.0100 +C0M C4 H41 SINGLE n 1.092 0.0100 0.975 0.0100 +C0M C4 H42 SINGLE n 1.092 0.0100 0.975 0.0100 +C0M N12 HN12 SINGLE n 1.013 0.0120 0.852 0.0190 +C0M C20 H20 SINGLE n 1.085 0.0150 0.940 0.0144 +C0M C19 H19 SINGLE n 1.085 0.0150 0.944 0.0162 +C0M C18 H18 SINGLE n 1.085 0.0150 0.944 0.0200 +C0M C21 H21 SINGLE n 1.085 0.0150 0.944 0.0171 +C0M C22 H22 SINGLE n 1.085 0.0150 0.944 0.0200 +C0M C23 H23 SINGLE n 1.085 0.0150 0.944 0.0200 +C0M C24 H24 SINGLE n 1.085 0.0150 0.944 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -166,125 +234,126 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -C0M C6 C1 C2 109.469 2.28 -C0M C6 C1 H11 109.463 1.50 -C0M C6 C1 H12 109.463 1.50 -C0M C2 C1 H11 109.627 1.50 -C0M C2 C1 H12 109.627 1.50 -C0M H11 C1 H12 108.071 1.50 -C0M C1 C2 C3 121.448 1.50 -C0M C1 C2 C7 130.925 2.34 -C0M C3 C2 C7 107.627 1.55 -C0M O26 C25 N5 121.652 1.50 -C0M O26 C25 C27 120.929 1.50 -C0M N5 C25 C27 117.420 1.61 -C0M C25 C27 C28 112.881 1.57 -C0M C25 C27 H271 109.227 1.50 -C0M C25 C27 H272 109.227 1.50 -C0M C28 C27 H271 108.904 1.50 -C0M C28 C27 H272 108.904 1.50 -C0M H271 C27 H272 107.705 1.50 -C0M C27 C28 N29 112.194 1.50 -C0M C27 C28 H281 109.150 1.50 -C0M C27 C28 H282 109.150 1.50 -C0M N29 C28 H281 108.728 1.50 -C0M N29 C28 H282 108.728 1.50 -C0M H281 C28 H282 107.831 1.50 -C0M C28 N29 C30 110.653 1.50 -C0M C28 N29 C34 110.653 1.50 -C0M C30 N29 C34 109.788 1.50 -C0M N29 C34 C33 111.218 1.50 -C0M N29 C34 H341 109.353 1.50 -C0M N29 C34 H342 109.353 1.50 -C0M C33 C34 H341 109.566 1.50 -C0M C33 C34 H342 109.566 1.50 -C0M H341 C34 H342 108.159 1.50 -C0M C34 C33 C32 111.021 1.50 -C0M C34 C33 H331 109.380 1.50 -C0M C34 C33 H332 109.380 1.50 -C0M C32 C33 H331 109.453 1.50 -C0M C32 C33 H332 109.453 1.50 -C0M H331 C33 H332 108.022 1.50 -C0M C33 C32 C31 110.168 1.50 -C0M C33 C32 H321 109.613 1.50 -C0M C33 C32 H322 109.613 1.50 -C0M C31 C32 H321 109.613 1.50 -C0M C31 C32 H322 109.613 1.50 -C0M H321 C32 H322 108.036 1.50 -C0M C32 C31 C30 111.021 1.50 -C0M C32 C31 H311 109.453 1.50 -C0M C32 C31 H312 109.453 1.50 -C0M C30 C31 H311 109.380 1.50 -C0M C30 C31 H312 109.380 1.50 -C0M H311 C31 H312 108.022 1.50 -C0M N29 C30 C31 111.218 1.50 -C0M N29 C30 H301 109.353 1.50 -C0M N29 C30 H302 109.353 1.50 -C0M C31 C30 H301 109.566 1.50 -C0M C31 C30 H302 109.566 1.50 -C0M H301 C30 H302 108.159 1.50 -C0M C25 N5 C6 122.769 3.00 -C0M C25 N5 C4 122.459 2.86 -C0M C6 N5 C4 114.772 1.50 -C0M C1 C6 N5 110.295 1.50 -C0M C1 C6 H61 109.417 1.50 -C0M C1 C6 H62 109.417 1.50 -C0M N5 C6 H61 109.531 1.50 -C0M N5 C6 H62 109.531 1.50 -C0M H61 C6 H62 108.732 1.61 -C0M N5 C4 C3 108.722 1.50 -C0M N5 C4 H41 109.353 1.50 -C0M N5 C4 H42 109.353 1.50 -C0M C3 C4 H41 109.611 1.50 -C0M C3 C4 H42 109.611 1.50 -C0M H41 C4 H42 108.071 1.50 -C0M C2 C3 C4 127.766 2.35 -C0M C2 C3 S9 108.156 3.00 -C0M C4 C3 S9 124.079 3.00 -C0M C3 S9 C8 108.156 3.00 -C0M S9 C8 C7 108.156 3.00 -C0M S9 C8 N12 121.980 3.00 -C0M C7 C8 N12 129.864 2.73 -C0M C2 C7 C8 107.906 1.50 -C0M C2 C7 C10 125.605 2.25 -C0M C8 C7 C10 126.489 3.00 -C0M C7 C10 N11 178.257 1.50 -C0M C8 N12 C13 125.179 2.40 -C0M C8 N12 HN12 116.273 2.55 -C0M C13 N12 HN12 118.548 1.72 -C0M N12 C13 O14 122.799 1.50 -C0M N12 C13 C15 116.539 2.16 -C0M O14 C13 C15 120.662 2.07 -C0M C13 C15 C16 121.177 1.94 -C0M C13 C15 C20 118.363 1.66 -C0M C16 C15 C20 120.460 1.50 -C0M C15 C20 C19 121.115 1.50 -C0M C15 C20 H20 119.600 1.50 -C0M C19 C20 H20 119.286 1.50 -C0M C20 C19 C18 120.081 1.50 -C0M C20 C19 H19 119.985 1.50 -C0M C18 C19 H19 119.934 1.50 -C0M C19 C18 C17 120.982 1.50 -C0M C19 C18 H18 119.624 1.50 -C0M C17 C18 H18 119.396 1.50 -C0M C15 C16 C21 124.350 1.50 -C0M C15 C16 C17 118.036 1.50 -C0M C21 C16 C17 117.614 1.50 -C0M C16 C21 C22 121.247 1.50 -C0M C16 C21 H21 119.258 1.50 -C0M C22 C21 H21 119.494 1.50 -C0M C21 C22 C23 120.402 1.50 -C0M C21 C22 H22 119.827 1.50 -C0M C23 C22 H22 119.771 1.50 -C0M C22 C23 C24 120.402 1.50 -C0M C22 C23 H23 119.771 1.50 -C0M C24 C23 H23 119.827 1.50 -C0M C23 C24 C17 120.989 1.50 -C0M C23 C24 H24 119.624 1.50 -C0M C17 C24 H24 119.396 1.50 -C0M C18 C17 C16 119.323 1.50 -C0M C18 C17 C24 121.340 1.50 -C0M C16 C17 C24 119.337 1.50 +C0M C6 C1 C2 110.822 1.50 +C0M C6 C1 H11 109.575 1.50 +C0M C6 C1 H12 109.575 1.50 +C0M C2 C1 H11 109.477 1.50 +C0M C2 C1 H12 109.477 1.50 +C0M H11 C1 H12 108.203 1.50 +C0M C1 C2 C3 121.822 1.50 +C0M C1 C2 C7 127.546 1.50 +C0M C3 C2 C7 110.632 1.50 +C0M O26 C25 N5 122.073 1.57 +C0M O26 C25 C27 121.550 1.60 +C0M N5 C25 C27 116.378 1.50 +C0M C25 C27 C28 113.023 2.72 +C0M C25 C27 H271 109.103 1.50 +C0M C25 C27 H272 109.103 1.50 +C0M C28 C27 H271 109.129 1.50 +C0M C28 C27 H272 109.129 1.50 +C0M H271 C27 H272 107.705 2.23 +C0M C27 C28 N29 112.884 2.24 +C0M C27 C28 H281 109.292 1.50 +C0M C27 C28 H282 109.292 1.50 +C0M N29 C28 H281 108.786 1.50 +C0M N29 C28 H282 108.786 1.50 +C0M H281 C28 H282 107.914 1.50 +C0M C28 N29 C30 110.659 1.50 +C0M C28 N29 C34 110.659 1.50 +C0M C30 N29 C34 110.011 1.67 +C0M N29 C34 C33 111.067 1.50 +C0M N29 C34 H341 109.222 1.50 +C0M N29 C34 H342 109.222 1.50 +C0M C33 C34 H341 109.570 1.50 +C0M C33 C34 H342 109.570 1.50 +C0M H341 C34 H342 108.220 1.50 +C0M C34 C33 C32 111.106 1.50 +C0M C34 C33 H331 109.342 1.50 +C0M C34 C33 H332 109.342 1.50 +C0M C32 C33 H331 109.441 1.50 +C0M C32 C33 H332 109.441 1.50 +C0M H331 C33 H332 107.996 1.76 +C0M C33 C32 C31 110.188 1.50 +C0M C33 C32 H321 109.593 1.50 +C0M C33 C32 H322 109.593 1.50 +C0M C31 C32 H321 109.593 1.50 +C0M C31 C32 H322 109.593 1.50 +C0M H321 C32 H322 108.037 1.50 +C0M C32 C31 C30 111.106 1.50 +C0M C32 C31 H311 109.441 1.50 +C0M C32 C31 H312 109.441 1.50 +C0M C30 C31 H311 109.342 1.50 +C0M C30 C31 H312 109.342 1.50 +C0M H311 C31 H312 107.996 1.76 +C0M N29 C30 C31 111.067 1.50 +C0M N29 C30 H301 109.222 1.50 +C0M N29 C30 H302 109.222 1.50 +C0M C31 C30 H301 109.570 1.50 +C0M C31 C30 H302 109.570 1.50 +C0M H301 C30 H302 108.220 1.50 +C0M C25 N5 C6 124.089 3.00 +C0M C25 N5 C4 120.434 1.50 +C0M C6 N5 C4 115.477 2.93 +C0M C1 C6 N5 110.868 1.50 +C0M C1 C6 H61 109.425 1.50 +C0M C1 C6 H62 109.425 1.50 +C0M N5 C6 H61 109.643 1.50 +C0M N5 C6 H62 109.643 1.50 +C0M H61 C6 H62 108.268 1.50 +C0M N5 C4 C3 108.233 2.22 +C0M N5 C4 H41 109.648 1.50 +C0M N5 C4 H42 109.648 1.50 +C0M C3 C4 H41 109.780 1.50 +C0M C3 C4 H42 109.780 1.50 +C0M H41 C4 H42 108.280 1.50 +C0M C2 C3 C4 125.390 1.50 +C0M C2 C3 S9 112.500 1.50 +C0M C4 C3 S9 122.110 1.50 +C0M C3 S9 C8 95.338 1.50 +C0M S9 C8 C7 109.644 1.50 +C0M S9 C8 N12 122.937 1.50 +C0M C7 C8 N12 127.419 3.00 +C0M C2 C7 C8 111.886 1.50 +C0M C2 C7 C10 124.796 1.50 +C0M C8 C7 C10 123.317 1.50 +C0M C7 C10 N11 180.000 3.00 +C0M C8 N12 C13 124.509 1.50 +C0M C8 N12 HN12 116.795 1.50 +C0M C13 N12 HN12 118.696 3.00 +C0M N12 C13 O14 122.047 2.42 +C0M N12 C13 C15 116.942 3.00 +C0M O14 C13 C15 121.010 3.00 +C0M C13 C15 C16 120.996 3.00 +C0M C13 C15 C20 118.768 3.00 +C0M C16 C15 C20 120.236 1.50 +C0M C15 C20 C19 121.386 1.50 +C0M C15 C20 H20 119.405 1.50 +C0M C19 C20 H20 119.209 1.50 +C0M C20 C19 C18 120.129 1.50 +C0M C20 C19 H19 119.938 1.50 +C0M C18 C19 H19 119.933 1.50 +C0M C19 C18 C17 120.932 1.50 +C0M C19 C18 H18 119.653 1.50 +C0M C17 C18 H18 119.416 1.50 +C0M C15 C16 C21 124.326 1.50 +C0M C15 C16 C17 118.022 1.50 +C0M C21 C16 C17 117.652 1.50 +C0M C16 C21 C22 121.244 1.50 +C0M C16 C21 H21 119.254 1.50 +C0M C22 C21 H21 119.502 1.50 +C0M C21 C22 C23 120.399 1.50 +C0M C21 C22 H22 119.816 1.50 +C0M C23 C22 H22 119.785 1.50 +C0M C22 C23 C24 120.399 1.50 +C0M C22 C23 H23 119.785 1.50 +C0M C24 C23 H23 119.816 1.50 +C0M C23 C24 C17 120.969 1.50 +C0M C23 C24 H24 119.634 1.50 +C0M C17 C24 H24 119.398 1.50 +C0M C18 C17 C16 119.295 1.50 +C0M C18 C17 C24 121.370 1.51 +C0M C16 C17 C24 119.335 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -295,41 +364,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -C0M sp2_sp3_19 C3 C2 C1 C6 0.000 10.0 6 -C0M sp3_sp3_1 C2 C1 C6 N5 60.000 10.0 3 -C0M sp3_sp3_16 N29 C30 C31 C32 -60.000 10.0 3 -C0M sp2_sp3_4 C25 N5 C6 C1 180.000 10.0 6 -C0M sp2_sp3_10 C25 N5 C4 C3 180.000 10.0 6 -C0M sp2_sp3_13 C2 C3 C4 N5 0.000 10.0 6 -C0M const_45 C2 C3 S9 C8 0.000 10.0 2 -C0M const_48 N12 C8 S9 C3 180.000 10.0 2 -C0M const_52 C10 C7 C8 N12 0.000 10.0 2 -C0M sp2_sp2_7 S9 C8 N12 C13 0.000 5.0 2 -C0M other_tor_1 N11 C10 C7 C2 90.000 10.0 1 -C0M const_41 C1 C2 C3 C4 0.000 10.0 2 -C0M const_56 C1 C2 C7 C10 0.000 10.0 2 -C0M sp2_sp2_11 O14 C13 N12 C8 0.000 5.0 2 -C0M sp2_sp2_13 N12 C13 C15 C16 180.000 5.0 2 -C0M const_59 C13 C15 C20 C19 180.000 10.0 2 -C0M const_sp2_sp2_4 C13 C15 C16 C21 0.000 5.0 2 -C0M const_17 C18 C19 C20 C15 0.000 10.0 2 -C0M const_13 C17 C18 C19 C20 0.000 10.0 2 -C0M const_sp2_sp2_9 C16 C17 C18 C19 0.000 5.0 2 -C0M const_23 C15 C16 C21 C22 180.000 10.0 2 -C0M const_sp2_sp2_5 C15 C16 C17 C18 0.000 5.0 2 -C0M const_25 C16 C21 C22 C23 0.000 10.0 2 -C0M const_29 C21 C22 C23 C24 0.000 10.0 2 -C0M const_33 C22 C23 C24 C17 0.000 10.0 2 -C0M const_39 C18 C17 C24 C23 180.000 10.0 2 -C0M sp2_sp2_3 O26 C25 N5 C6 0.000 5.0 2 -C0M sp2_sp3_26 O26 C25 C27 C28 120.000 10.0 6 -C0M sp3_sp3_52 C25 C27 C28 N29 180.000 10.0 3 -C0M sp3_sp3_62 C27 C28 N29 C30 -60.000 10.0 3 -C0M sp3_sp3_11 C31 C30 N29 C28 180.000 10.0 3 -C0M sp3_sp3_68 C33 C34 N29 C28 -60.000 10.0 3 -C0M sp3_sp3_43 C32 C33 C34 N29 60.000 10.0 3 -C0M sp3_sp3_34 C31 C32 C33 C34 -60.000 10.0 3 -C0M sp3_sp3_25 C30 C31 C32 C33 60.000 10.0 3 +C0M sp2_sp3_1 C3 C2 C1 C6 0.000 20.0 6 +C0M sp3_sp3_1 C2 C1 C6 N5 60.000 10.0 3 +C0M sp3_sp3_2 N29 C30 C31 C32 -60.000 10.0 3 +C0M sp2_sp3_2 C25 N5 C6 C1 180.000 20.0 6 +C0M sp2_sp3_3 C25 N5 C4 C3 180.000 20.0 6 +C0M sp2_sp3_4 C2 C3 C4 N5 0.000 20.0 6 +C0M const_0 C2 C3 S9 C8 0.000 0.0 1 +C0M const_1 N12 C8 S9 C3 180.000 0.0 1 +C0M const_2 C10 C7 C8 N12 0.000 0.0 1 +C0M sp2_sp2_1 S9 C8 N12 C13 0.000 5.0 2 +C0M const_3 C1 C2 C3 C4 0.000 0.0 1 +C0M const_4 C1 C2 C7 C10 0.000 0.0 1 +C0M sp2_sp2_2 O14 C13 N12 C8 0.000 5.0 2 +C0M sp2_sp2_3 N12 C13 C15 C16 180.000 5.0 2 +C0M const_5 C13 C15 C20 C19 180.000 0.0 1 +C0M const_6 C13 C15 C16 C21 0.000 0.0 1 +C0M const_7 C18 C19 C20 C15 0.000 0.0 1 +C0M const_8 C17 C18 C19 C20 0.000 0.0 1 +C0M const_9 C16 C17 C18 C19 0.000 0.0 1 +C0M const_10 C15 C16 C21 C22 180.000 0.0 1 +C0M const_11 C15 C16 C17 C18 0.000 0.0 1 +C0M const_12 C16 C21 C22 C23 0.000 0.0 1 +C0M const_13 C21 C22 C23 C24 0.000 0.0 1 +C0M const_14 C22 C23 C24 C17 0.000 0.0 1 +C0M const_15 C18 C17 C24 C23 180.000 0.0 1 +C0M sp2_sp2_4 O26 C25 N5 C6 0.000 5.0 2 +C0M sp2_sp3_5 O26 C25 C27 C28 120.000 20.0 6 +C0M sp3_sp3_3 C25 C27 C28 N29 180.000 10.0 3 +C0M sp3_sp3_4 C27 C28 N29 C30 -60.000 10.0 3 +C0M sp3_sp3_5 C31 C30 N29 C28 180.000 10.0 3 +C0M sp3_sp3_6 C33 C34 N29 C28 -60.000 10.0 3 +C0M sp3_sp3_7 C32 C33 C34 N29 60.000 10.0 3 +C0M sp3_sp3_8 C31 C32 C33 C34 -60.000 10.0 3 +C0M sp3_sp3_9 C30 C31 C32 C33 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -338,74 +407,118 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -C0M chir_1 N29 C28 C30 C34 both +C0M chir_1 N29 C28 C30 C34 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -C0M plan-1 C13 0.020 -C0M plan-1 C15 0.020 -C0M plan-1 C16 0.020 -C0M plan-1 C17 0.020 -C0M plan-1 C18 0.020 -C0M plan-1 C19 0.020 -C0M plan-1 C20 0.020 -C0M plan-1 C21 0.020 -C0M plan-1 C22 0.020 -C0M plan-1 C23 0.020 -C0M plan-1 C24 0.020 -C0M plan-1 H18 0.020 -C0M plan-1 H19 0.020 -C0M plan-1 H20 0.020 -C0M plan-1 H21 0.020 -C0M plan-1 H22 0.020 -C0M plan-1 H23 0.020 -C0M plan-1 H24 0.020 -C0M plan-2 C1 0.020 -C0M plan-2 C10 0.020 -C0M plan-2 C2 0.020 -C0M plan-2 C3 0.020 -C0M plan-2 C4 0.020 -C0M plan-2 C7 0.020 -C0M plan-2 C8 0.020 -C0M plan-2 N12 0.020 -C0M plan-2 S9 0.020 -C0M plan-3 C25 0.020 -C0M plan-3 C27 0.020 -C0M plan-3 N5 0.020 -C0M plan-3 O26 0.020 -C0M plan-4 C25 0.020 -C0M plan-4 C4 0.020 -C0M plan-4 C6 0.020 -C0M plan-4 N5 0.020 -C0M plan-5 C13 0.020 -C0M plan-5 C8 0.020 -C0M plan-5 HN12 0.020 -C0M plan-5 N12 0.020 -C0M plan-6 C13 0.020 -C0M plan-6 C15 0.020 -C0M plan-6 N12 0.020 -C0M plan-6 O14 0.020 +C0M plan-1 C1 0.020 +C0M plan-1 C10 0.020 +C0M plan-1 C2 0.020 +C0M plan-1 C3 0.020 +C0M plan-1 C4 0.020 +C0M plan-1 C7 0.020 +C0M plan-1 C8 0.020 +C0M plan-1 N12 0.020 +C0M plan-1 S9 0.020 +C0M plan-2 C13 0.020 +C0M plan-2 C15 0.020 +C0M plan-2 C16 0.020 +C0M plan-2 C17 0.020 +C0M plan-2 C18 0.020 +C0M plan-2 C19 0.020 +C0M plan-2 C20 0.020 +C0M plan-2 C21 0.020 +C0M plan-2 C24 0.020 +C0M plan-2 H18 0.020 +C0M plan-2 H19 0.020 +C0M plan-2 H20 0.020 +C0M plan-3 C15 0.020 +C0M plan-3 C16 0.020 +C0M plan-3 C17 0.020 +C0M plan-3 C18 0.020 +C0M plan-3 C21 0.020 +C0M plan-3 C22 0.020 +C0M plan-3 C23 0.020 +C0M plan-3 C24 0.020 +C0M plan-3 H21 0.020 +C0M plan-3 H22 0.020 +C0M plan-3 H23 0.020 +C0M plan-3 H24 0.020 +C0M plan-4 C25 0.020 +C0M plan-4 C27 0.020 +C0M plan-4 N5 0.020 +C0M plan-4 O26 0.020 +C0M plan-5 C25 0.020 +C0M plan-5 C4 0.020 +C0M plan-5 C6 0.020 +C0M plan-5 N5 0.020 +C0M plan-6 C13 0.020 +C0M plan-6 C8 0.020 +C0M plan-6 HN12 0.020 +C0M plan-6 N12 0.020 +C0M plan-7 C13 0.020 +C0M plan-7 C15 0.020 +C0M plan-7 N12 0.020 +C0M plan-7 O14 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +C0M ring-1 C1 NO +C0M ring-1 C2 NO +C0M ring-1 N5 NO +C0M ring-1 C6 NO +C0M ring-1 C4 NO +C0M ring-1 C3 NO +C0M ring-2 N29 NO +C0M ring-2 C34 NO +C0M ring-2 C33 NO +C0M ring-2 C32 NO +C0M ring-2 C31 NO +C0M ring-2 C30 NO +C0M ring-3 C2 YES +C0M ring-3 C3 YES +C0M ring-3 S9 YES +C0M ring-3 C8 YES +C0M ring-3 C7 YES +C0M ring-4 C15 YES +C0M ring-4 C20 YES +C0M ring-4 C19 YES +C0M ring-4 C18 YES +C0M ring-4 C16 YES +C0M ring-4 C17 YES +C0M ring-5 C16 YES +C0M ring-5 C21 YES +C0M ring-5 C22 YES +C0M ring-5 C23 YES +C0M ring-5 C24 YES +C0M ring-5 C17 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -C0M SMILES ACDLabs 10.04 O=C(N4CCc1c(sc(c1C#N)NC(=O)c3c2ccccc2ccc3)C4)CCN5CCCCC5 -C0M SMILES_CANONICAL CACTVS 3.341 O=C(CCN1CCCCC1)N2CCc3c(C2)sc(NC(=O)c4cccc5ccccc45)c3C#N -C0M SMILES CACTVS 3.341 O=C(CCN1CCCCC1)N2CCc3c(C2)sc(NC(=O)c4cccc5ccccc45)c3C#N -C0M SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)cccc2C(=O)Nc3c(c4c(s3)CN(CC4)C(=O)CCN5CCCCC5)C#N -C0M SMILES "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)cccc2C(=O)Nc3c(c4c(s3)CN(CC4)C(=O)CCN5CCCCC5)C#N -C0M InChI InChI 1.03 InChI=1S/C27H28N4O2S/c28-17-23-21-11-16-31(25(32)12-15-30-13-4-1-5-14-30)18-24(21)34-27(23)29-26(33)22-10-6-8-19-7-2-3-9-20(19)22/h2-3,6-10H,1,4-5,11-16,18H2,(H,29,33) -C0M InChIKey InChI 1.03 PRZGSWGFNRYBIP-UHFFFAOYSA-N +C0M SMILES ACDLabs 10.04 "O=C(N4CCc1c(sc(c1C#N)NC(=O)c3c2ccccc2ccc3)C4)CCN5CCCCC5" +C0M SMILES_CANONICAL CACTVS 3.341 "O=C(CCN1CCCCC1)N2CCc3c(C2)sc(NC(=O)c4cccc5ccccc45)c3C#N" +C0M SMILES CACTVS 3.341 "O=C(CCN1CCCCC1)N2CCc3c(C2)sc(NC(=O)c4cccc5ccccc45)c3C#N" +C0M SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cccc2C(=O)Nc3c(c4c(s3)CN(CC4)C(=O)CCN5CCCCC5)C#N" +C0M SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cccc2C(=O)Nc3c(c4c(s3)CN(CC4)C(=O)CCN5CCCCC5)C#N" +C0M InChI InChI 1.03 "InChI=1S/C27H28N4O2S/c28-17-23-21-11-16-31(25(32)12-15-30-13-4-1-5-14-30)18-24(21)34-27(23)29-26(33)22-10-6-8-19-7-2-3-9-20(19)22/h2-3,6-10H,1,4-5,11-16,18H2,(H,29,33)" +C0M InChIKey InChI 1.03 PRZGSWGFNRYBIP-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -C0M acedrg 243 "dictionary generator" -C0M acedrg_database 11 "data source" -C0M rdkit 2017.03.2 "Chemoinformatics tool" -C0M refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +C0M acedrg 326 "dictionary generator" +C0M acedrg_database 12 "data source" +C0M rdkit 2023.03.3 "Chemoinformatics tool" +C0M servalcat 0.4.120 'optimization tool' diff --git a/c/C0T.cif b/c/C0T.cif index ff8e09b49..ed37bdcc1 100644 --- a/c/C0T.cif +++ b/c/C0T.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,163 +7,236 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -C0T C0T "Calicheamicin T0" NON-POLYMER 66 38 . -# +C0T C0T "Calicheamicin T0" NON-POLYMER 66 38 . + data_comp_C0T -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -C0T C1 C CR6 0 7.713 -8.048 16.145 -C0T N1 N NH1 0 8.117 -6.798 14.095 -C0T O1 O O 0 8.757 -8.684 15.992 -C0T S1 S S2 0 1.258 -7.170 16.512 -C0T C2 C CR6 0 7.299 -7.034 15.201 -C0T N2 N NT1 0 1.814 -1.613 10.596 -C0T O2 O O 0 7.302 -8.213 12.487 -C0T S2 S S2 0 0.038 -6.514 15.022 -C0T C3 C CR6 0 6.119 -6.272 15.429 -C0T O3 O O2 0 9.445 -7.483 12.462 -C0T S3 S S2 0 0.184 -7.862 13.506 -C0T C4 C CR6 0 5.251 -6.682 16.409 -C0T O4 O OH1 0 4.816 -7.897 18.458 -C0T C5 C CT 0 5.818 -7.309 17.670 -C0T O5 O O2 0 4.615 -5.186 13.848 -C0T C6 C CH2 0 6.876 -8.373 17.355 -C0T O6 O OH1 0 0.469 -1.226 10.957 -C0T C7 C C 0 8.202 -7.563 12.964 -C0T O7 O O2 0 3.415 -3.226 13.538 -C0T C8 C CH3 0 9.567 -6.829 11.180 -C0T O8 O OH1 0 4.569 -5.645 11.050 -C0T C9 C CSP 0 6.417 -6.167 18.417 -C0T O9 O OH1 0 2.300 -4.374 9.761 -C0T C10 C CSP 0 7.117 -5.047 18.532 -C0T C11 C C1 0 7.393 -3.644 18.649 -C0T C12 C C1 0 7.079 -2.720 17.681 -C0T C13 C CSP 0 6.441 -3.053 16.421 -C0T C14 C CSP 0 5.760 -3.913 15.529 -C0T C15 C CH1 0 5.819 -5.048 14.574 -C0T C16 C C1 0 3.940 -6.411 16.420 -C0T C17 C CH2 0 2.915 -7.275 15.731 -C0T C18 C CH3 0 -1.517 -8.295 13.126 -C0T C19 C CH1 0 4.297 -4.160 12.935 -C0T C20 C CH1 0 3.636 -4.802 11.720 -C0T C21 C CH1 0 3.104 -3.747 10.752 -C0T C22 C CH1 0 2.281 -2.687 11.495 -C0T C23 C CH1 0 3.054 -2.129 12.692 -C0T C24 C CH3 0 2.297 -1.138 13.557 -C0T HN1 H H 0 8.619 -6.089 14.128 -C0T H27 H H 0 1.763 -1.869 9.724 -C0T HO4 H H 0 5.143 -8.203 19.182 -C0T H6 H H 0 7.475 -8.479 18.129 -C0T H6A H H 0 6.427 -9.235 17.200 -C0T H28 H H 0 0.538 -0.398 11.128 -C0T H8 H H 0 9.239 -5.917 11.247 -C0T H8A H H 0 9.047 -7.313 10.518 -C0T H8B H H 0 10.500 -6.817 10.912 -C0T HO8 H H 0 4.148 -6.215 10.596 -C0T HO9 H H 0 2.481 -4.034 9.013 -C0T H11 H H 0 7.822 -3.344 19.455 -C0T H12 H H 0 7.293 -1.803 17.858 -C0T H15 H H 0 6.562 -4.892 13.921 -C0T H16 H H 0 3.653 -5.635 16.885 -C0T H17 H H 0 2.830 -7.002 14.801 -C0T H17A H H 0 3.202 -8.206 15.756 -C0T H18 H H 0 -1.715 -8.039 12.215 -C0T H18A H H 0 -2.107 -7.828 13.731 -C0T H18B H H 0 -1.633 -9.249 13.228 -C0T H19 H H 0 5.107 -3.701 12.655 -C0T H20 H H 0 2.884 -5.358 12.034 -C0T H21 H H 0 3.872 -3.301 10.308 -C0T H22 H H 0 1.483 -3.143 11.860 -C0T H23 H H 0 3.870 -1.703 12.360 -C0T H24 H H 0 2.790 -0.982 14.379 -C0T H24A H H 0 1.420 -1.496 13.771 -C0T H24B H H 0 2.196 -0.299 13.078 +C0T C1 C1 C CR6 0 3.178 -3.145 -0.961 +C0T N1 N1 N NH1 0 2.253 -2.890 1.403 +C0T O1 O1 O O 0 3.948 -4.036 -0.635 +C0T S1 S1 S S2 0 1.254 3.098 -1.625 +C0T C2 C2 C CR6 0 2.237 -2.504 0.020 +C0T N2 N2 N N31 0 -5.157 2.921 1.796 +C0T O2 O2 O O 0 4.396 -3.545 1.984 +C0T S2 S2 S S2 0 2.087 4.510 -0.416 +C0T C3 C3 C CR6 0 1.314 -1.487 -0.498 +C0T O3 O3 O O 0 2.667 -3.594 3.456 +C0T S3 S3 S S2 0 3.942 4.902 -1.159 +C0T C4 C4 C CR6 0 1.684 -0.908 -1.730 +C0T O4 O4 O OH1 0 2.289 -1.477 -4.135 +C0T C5 C5 C CT 0 1.984 -1.960 -2.855 +C0T O5 O5 O O2 0 -0.480 0.243 0.095 +C0T C6 C6 C CH2 0 3.200 -2.778 -2.423 +C0T O6 O6 O OH1 0 -6.113 3.600 0.931 +C0T C7 C7 C C 0 3.224 -3.372 2.250 +C0T O7 O7 O O2 0 -2.793 0.366 0.182 +C0T C8 C8 C CH3 0 3.507 -4.065 4.535 +C0T O8 O8 O OH1 0 -0.285 2.522 1.773 +C0T C9 C9 C CSP 0 0.813 -2.855 -2.997 +C0T O9 O9 O OH1 0 -2.590 4.233 1.606 +C0T C10 C10 C CSP 0 -0.179 -3.522 -2.965 +C0T C11 C11 C C1 0 -1.402 -4.206 -2.687 +C0T C12 C12 C C1 0 -2.057 -3.927 -1.531 +C0T C13 C13 C CSP 0 -1.514 -2.949 -0.645 +C0T C14 C14 C CSP 0 -0.871 -2.099 -0.106 +C0T C15 C15 C CH1 0 0.079 -1.050 0.306 +C0T C16 C16 C C1 0 1.793 0.396 -2.066 +C0T C17 C17 C CH2 0 2.151 1.567 -1.177 +C0T C18 C18 C CH3 0 3.697 6.331 -2.251 +C0T C19 C19 C CH1 0 -1.569 0.709 0.853 +C0T C20 C20 C CH1 0 -1.454 2.229 1.011 +C0T C21 C21 C CH1 0 -2.711 2.809 1.671 +C0T C22 C22 C CH1 0 -4.026 2.356 1.013 +C0T C23 C23 C CH1 0 -4.051 0.828 0.816 +C0T C24 C24 C CH3 0 -5.182 0.281 -0.076 +C0T HN1 HN1 H H 0 1.453 -2.883 1.745 +C0T H27 H27 H H 0 -5.669 2.300 2.227 +C0T HO4 HO4 H H 0 1.601 -1.148 -4.508 +C0T H6 H6 H H 0 3.241 -3.602 -2.953 +C0T H6A H6A H H 0 4.014 -2.263 -2.603 +C0T H28 H28 H H 0 -6.546 2.979 0.538 +C0T H8 H8 H H 0 3.860 -4.942 4.310 +C0T H8A H8A H H 0 2.981 -4.127 5.349 +C0T H8B H8B H H 0 4.240 -3.443 4.672 +C0T HO8 HO8 H H 0 -0.097 3.343 1.736 +C0T HO9 HO9 H H 0 -3.149 4.594 2.123 +C0T H11 H11 H H 0 -1.757 -4.844 -3.293 +C0T H12 H12 H H 0 -2.866 -4.375 -1.316 +C0T H15 H15 H H 0 0.261 -1.147 1.278 +C0T H16 H16 H H 0 1.581 0.627 -2.964 +C0T H17 H17 H H 0 1.942 1.351 -0.229 +C0T H17A H17A H H 0 3.126 1.758 -1.255 +C0T H18 H18 H H 0 4.552 6.593 -2.639 +C0T H18A H18A H H 0 3.331 7.074 -1.736 +C0T H18B H18B H H 0 3.076 6.092 -2.963 +C0T H19 H19 H H 0 -1.555 0.296 1.736 +C0T H20 H20 H H 0 -1.350 2.626 0.115 +C0T H21 H21 H H 0 -2.725 2.538 2.630 +C0T H22 H22 H H 0 -4.052 2.786 0.090 +C0T H23 H23 H H 0 -4.130 0.416 1.701 +C0T H24 H24 H H 0 -5.106 -0.686 -0.139 +C0T H24A H24A H H 0 -5.112 0.669 -0.965 +C0T H24B H24B H H 0 -6.043 0.512 0.311 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +C0T C1 C[6](C[6]C[6]HH)(C[6]C[6]N)(O){1|C<2>,1|C<3>,1|C<4>,1|O<2>} +C0T N1 N(C[6]C[6]2)(COO)(H) +C0T O1 O(C[6]C[6]2) +C0T S1 S(CCHH)(SS) +C0T C2 C[6](C[6]C[6]C)(C[6]C[6]O)(NCH){1|C<3>,1|C<4>,2|H<1>} +C0T N2 N(C[6]C[6]2H)(OH)(H) +C0T O2 O(CNO) +C0T S2 S(SC)2 +C0T C3 C[6](C[6]C[6]C)(C[6]C[6]N)(CCHO){1|C<2>,1|C<4>,1|O<1>,1|O<2>} +C0T O3 O(CH3)(CNO) +C0T S3 S(CH3)(SS) +C0T C4 C[6](C[6]C[6]CO)(C[6]C[6]C)(CCH){1|C<3>,1|N<3>,2|H<1>} +C0T O4 O(C[6]C[6]2C)(H) +C0T C5 C[6](C[6]C[6]HH)(C[6]C[6]C)(CC)(OH){1|C<3>,1|C<4>,1|O<1>} +C0T O5 O(C[6]C[6]O[6]H)(CC[6]CH) +C0T C6 C[6](C[6]C[6]CO)(C[6]C[6]O)(H)2{1|N<3>,2|C<3>} +C0T O6 O(NC[6]H)(H) +C0T C7 C(NC[6]H)(OC)(O) +C0T O7 O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|N<3>,1|O<2>,2|H<1>} +C0T C8 C(OC)(H)3 +C0T O8 O(C[6]C[6]2H)(H) +C0T C9 C(C[6]C[6]2O)(CC) +C0T O9 O(C[6]C[6]2H)(H) +C0T C10 C(CC[6])(CCH) +C0T C11 C(CCH)(CC)(H) +C0T C12 C(CCH)(CC)(H) +C0T C13 C(CCH)(CC) +C0T C14 C(CC[6]HO)(CC) +C0T C15 C(C[6]C[6]2)(OC[6])(CC)(H) +C0T C16 C(C[6]C[6]2)(CHHS)(H) +C0T C17 C(CC[6]H)(SS)(H)2 +C0T C18 C(SS)(H)3 +C0T C19 C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>} +C0T C20 C[6](C[6]C[6]HO)(C[6]O[6]HO)(OH)(H){1|C<4>,1|H<1>,1|N<3>} +C0T C21 C[6](C[6]C[6]HN)(C[6]C[6]HO)(OH)(H){1|C<4>,2|H<1>,2|O<2>} +C0T C22 C[6](C[6]C[6]HO)(C[6]O[6]CH)(NHO)(H){1|C<4>,1|H<1>,1|O<2>} +C0T C23 C[6](C[6]C[6]HN)(O[6]C[6])(CH3)(H){1|C<4>,2|H<1>,2|O<2>} +C0T C24 C(C[6]C[6]O[6]H)(H)3 +C0T HN1 H(NC[6]C) +C0T H27 H(NC[6]O) +C0T HO4 H(OC[6]) +C0T H6 H(C[6]C[6]2H) +C0T H6A H(C[6]C[6]2H) +C0T H28 H(ON) +C0T H8 H(CHHO) +C0T H8A H(CHHO) +C0T H8B H(CHHO) +C0T HO8 H(OC[6]) +C0T HO9 H(OC[6]) +C0T H11 H(CCC) +C0T H12 H(CCC) +C0T H15 H(CC[6]CO) +C0T H16 H(CC[6]C) +C0T H17 H(CCHS) +C0T H17A H(CCHS) +C0T H18 H(CHHS) +C0T H18A H(CHHS) +C0T H18B H(CHHS) +C0T H19 H(C[6]C[6]O[6]O) +C0T H20 H(C[6]C[6]2O) +C0T H21 H(C[6]C[6]2O) +C0T H22 H(C[6]C[6]2N) +C0T H23 H(C[6]C[6]O[6]C) +C0T H24 H(CC[6]HH) +C0T H24A H(CC[6]HH) +C0T H24B H(CC[6]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -C0T C1 C6 SINGLE n 1.505 0.0100 1.505 0.0100 -C0T N1 C2 SINGLE n 1.392 0.0131 1.392 0.0131 -C0T C1 O1 DOUBLE n 1.230 0.0200 1.230 0.0200 -C0T S1 S2 SINGLE n 2.034 0.0120 2.034 0.0120 -C0T C1 C2 SINGLE n 1.426 0.0200 1.426 0.0200 -C0T N2 O6 SINGLE n 1.442 0.0196 1.442 0.0196 -C0T N2 C22 SINGLE n 1.473 0.0119 1.473 0.0119 -C0T O2 C7 DOUBLE n 1.208 0.0112 1.208 0.0112 -C0T C2 C3 DOUBLE n 1.385 0.0200 1.385 0.0200 -C0T C3 C4 SINGLE n 1.353 0.0129 1.353 0.0129 -C0T O3 C7 SINGLE n 1.340 0.0123 1.340 0.0123 -C0T S2 S3 SINGLE n 2.034 0.0120 2.034 0.0120 -C0T C4 C5 SINGLE n 1.513 0.0124 1.513 0.0124 -C0T O4 C5 SINGLE n 1.396 0.0100 1.396 0.0100 -C0T C5 C9 SINGLE n 1.478 0.0100 1.478 0.0100 -C0T O5 C15 SINGLE n 1.394 0.0200 1.394 0.0200 -C0T C5 C6 SINGLE n 1.522 0.0171 1.522 0.0171 -C0T N1 C7 SINGLE n 1.365 0.0120 1.365 0.0120 -C0T O3 C8 SINGLE n 1.443 0.0101 1.443 0.0101 -C0T O8 C20 SINGLE n 1.425 0.0110 1.425 0.0110 -C0T C9 C10 TRIPLE n 1.188 0.0200 1.188 0.0200 -C0T O9 C21 SINGLE n 1.421 0.0106 1.421 0.0106 -C0T C10 C11 SINGLE n 1.423 0.0100 1.423 0.0100 -C0T C11 C12 DOUBLE n 1.355 0.0200 1.355 0.0200 -C0T C12 C13 SINGLE n 1.426 0.0200 1.426 0.0200 -C0T C13 C14 TRIPLE n 1.208 0.0200 1.208 0.0200 -C0T C3 C15 SINGLE n 1.507 0.0148 1.507 0.0148 -C0T C14 C15 SINGLE n 1.470 0.0140 1.470 0.0140 -C0T C4 C16 DOUBLE n 1.335 0.0100 1.335 0.0100 -C0T S1 C17 SINGLE n 1.834 0.0100 1.834 0.0100 -C0T C16 C17 SINGLE n 1.508 0.0117 1.508 0.0117 -C0T S3 C18 SINGLE n 1.796 0.0189 1.796 0.0189 -C0T O5 C19 SINGLE n 1.403 0.0143 1.403 0.0143 -C0T O7 C19 SINGLE n 1.415 0.0124 1.415 0.0124 -C0T C19 C20 SINGLE n 1.523 0.0106 1.523 0.0106 -C0T C20 C21 SINGLE n 1.526 0.0100 1.526 0.0100 -C0T C21 C22 SINGLE n 1.532 0.0100 1.532 0.0100 -C0T C22 C23 SINGLE n 1.528 0.0100 1.528 0.0100 -C0T O7 C23 SINGLE n 1.429 0.0100 1.429 0.0100 -C0T C23 C24 SINGLE n 1.518 0.0129 1.518 0.0129 -C0T N1 HN1 SINGLE n 1.016 0.0100 0.869 0.0103 -C0T N2 H27 SINGLE n 1.036 0.0160 0.909 0.0200 -C0T O4 HO4 SINGLE n 0.970 0.0120 0.848 0.0200 -C0T C6 H6 SINGLE n 1.089 0.0100 0.980 0.0165 -C0T C6 H6A SINGLE n 1.089 0.0100 0.980 0.0165 -C0T O6 H28 SINGLE n 0.970 0.0120 0.849 0.0200 -C0T C8 H8 SINGLE n 1.089 0.0100 0.970 0.0175 -C0T C8 H8A SINGLE n 1.089 0.0100 0.970 0.0175 -C0T C8 H8B SINGLE n 1.089 0.0100 0.970 0.0175 -C0T O8 HO8 SINGLE n 0.970 0.0120 0.841 0.0200 -C0T O9 HO9 SINGLE n 0.970 0.0120 0.841 0.0200 -C0T C11 H11 SINGLE n 1.082 0.0130 0.949 0.0165 -C0T C12 H12 SINGLE n 1.082 0.0130 0.949 0.0165 -C0T C15 H15 SINGLE n 1.089 0.0100 0.996 0.0100 -C0T C16 H16 SINGLE n 1.082 0.0130 0.949 0.0187 -C0T C17 H17 SINGLE n 1.089 0.0100 0.974 0.0194 -C0T C17 H17A SINGLE n 1.089 0.0100 0.974 0.0194 -C0T C18 H18 SINGLE n 1.089 0.0100 0.966 0.0169 -C0T C18 H18A SINGLE n 1.089 0.0100 0.966 0.0169 -C0T C18 H18B SINGLE n 1.089 0.0100 0.966 0.0169 -C0T C19 H19 SINGLE n 1.089 0.0100 0.971 0.0193 -C0T C20 H20 SINGLE n 1.089 0.0100 0.987 0.0141 -C0T C21 H21 SINGLE n 1.089 0.0100 0.992 0.0104 -C0T C22 H22 SINGLE n 1.089 0.0100 0.988 0.0199 -C0T C23 H23 SINGLE n 1.089 0.0100 0.979 0.0100 -C0T C24 H24 SINGLE n 1.089 0.0100 0.971 0.0171 -C0T C24 H24A SINGLE n 1.089 0.0100 0.971 0.0171 -C0T C24 H24B SINGLE n 1.089 0.0100 0.971 0.0171 +C0T C1 C6 SINGLE n 1.505 0.0100 1.505 0.0100 +C0T N1 C2 SINGLE n 1.392 0.0190 1.392 0.0190 +C0T C1 O1 DOUBLE n 1.222 0.0100 1.222 0.0100 +C0T S1 S2 SINGLE n 2.036 0.0125 2.036 0.0125 +C0T C1 C2 SINGLE n 1.482 0.0142 1.482 0.0142 +C0T N2 O6 SINGLE n 1.448 0.0138 1.448 0.0138 +C0T N2 C22 SINGLE n 1.475 0.0131 1.475 0.0131 +C0T O2 C7 DOUBLE n 1.212 0.0109 1.212 0.0109 +C0T C2 C3 DOUBLE n 1.396 0.0200 1.396 0.0200 +C0T C3 C4 SINGLE n 1.356 0.0179 1.356 0.0179 +C0T O3 C7 SINGLE n 1.339 0.0105 1.339 0.0105 +C0T S2 S3 SINGLE n 2.036 0.0125 2.036 0.0125 +C0T C4 C5 SINGLE n 1.530 0.0167 1.530 0.0167 +C0T O4 C5 SINGLE n 1.394 0.0117 1.394 0.0117 +C0T C5 C9 SINGLE n 1.476 0.0104 1.476 0.0104 +C0T O5 C15 SINGLE n 1.399 0.0200 1.399 0.0200 +C0T C5 C6 SINGLE n 1.523 0.0192 1.523 0.0192 +C0T N1 C7 SINGLE n 1.365 0.0136 1.365 0.0136 +C0T O3 C8 SINGLE n 1.443 0.0100 1.443 0.0100 +C0T O8 C20 SINGLE n 1.424 0.0100 1.424 0.0100 +C0T C9 C10 TRIPLE n 1.195 0.0100 1.195 0.0100 +C0T O9 C21 SINGLE n 1.428 0.0105 1.428 0.0105 +C0T C10 C11 SINGLE n 1.426 0.0100 1.426 0.0100 +C0T C11 C12 DOUBLE n 1.344 0.0200 1.344 0.0200 +C0T C12 C13 SINGLE n 1.426 0.0100 1.426 0.0100 +C0T C13 C14 TRIPLE n 1.195 0.0100 1.195 0.0100 +C0T C3 C15 SINGLE n 1.521 0.0109 1.521 0.0109 +C0T C14 C15 SINGLE n 1.473 0.0130 1.473 0.0130 +C0T C4 C16 DOUBLE n 1.338 0.0100 1.338 0.0100 +C0T S1 C17 SINGLE n 1.830 0.0128 1.830 0.0128 +C0T C16 C17 SINGLE n 1.507 0.0136 1.507 0.0136 +C0T S3 C18 SINGLE n 1.814 0.0130 1.814 0.0130 +C0T O5 C19 SINGLE n 1.399 0.0109 1.399 0.0109 +C0T O7 C19 SINGLE n 1.425 0.0144 1.425 0.0144 +C0T C19 C20 SINGLE n 1.529 0.0100 1.529 0.0100 +C0T C20 C21 SINGLE n 1.520 0.0137 1.520 0.0137 +C0T C21 C22 SINGLE n 1.529 0.0100 1.529 0.0100 +C0T C22 C23 SINGLE n 1.530 0.0100 1.530 0.0100 +C0T O7 C23 SINGLE n 1.453 0.0200 1.453 0.0200 +C0T C23 C24 SINGLE n 1.534 0.0200 1.534 0.0200 +C0T N1 HN1 SINGLE n 1.013 0.0120 0.872 0.0100 +C0T N2 H27 SINGLE n 1.018 0.0520 0.902 0.0200 +C0T O4 HO4 SINGLE n 0.972 0.0180 0.846 0.0200 +C0T C6 H6 SINGLE n 1.092 0.0100 0.980 0.0174 +C0T C6 H6A SINGLE n 1.092 0.0100 0.980 0.0174 +C0T O6 H28 SINGLE n 0.972 0.0180 0.849 0.0200 +C0T C8 H8 SINGLE n 1.092 0.0100 0.971 0.0163 +C0T C8 H8A SINGLE n 1.092 0.0100 0.971 0.0163 +C0T C8 H8B SINGLE n 1.092 0.0100 0.971 0.0163 +C0T O8 HO8 SINGLE n 0.972 0.0180 0.840 0.0200 +C0T O9 HO9 SINGLE n 0.972 0.0180 0.840 0.0200 +C0T C11 H11 SINGLE n 1.085 0.0150 0.949 0.0200 +C0T C12 H12 SINGLE n 1.085 0.0150 0.949 0.0200 +C0T C15 H15 SINGLE n 1.092 0.0100 0.995 0.0100 +C0T C16 H16 SINGLE n 1.085 0.0150 0.952 0.0188 +C0T C17 H17 SINGLE n 1.092 0.0100 0.997 0.0200 +C0T C17 H17A SINGLE n 1.092 0.0100 0.997 0.0200 +C0T C18 H18 SINGLE n 1.092 0.0100 0.975 0.0110 +C0T C18 H18A SINGLE n 1.092 0.0100 0.975 0.0110 +C0T C18 H18B SINGLE n 1.092 0.0100 0.975 0.0110 +C0T C19 H19 SINGLE n 1.092 0.0100 0.968 0.0200 +C0T C20 H20 SINGLE n 1.092 0.0100 0.985 0.0159 +C0T C21 H21 SINGLE n 1.092 0.0100 0.996 0.0168 +C0T C22 H22 SINGLE n 1.092 0.0100 1.017 0.0145 +C0T C23 H23 SINGLE n 1.092 0.0100 0.979 0.0100 +C0T C24 H24 SINGLE n 1.092 0.0100 0.972 0.0143 +C0T C24 H24A SINGLE n 1.092 0.0100 0.972 0.0143 +C0T C24 H24B SINGLE n 1.092 0.0100 0.972 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -172,122 +244,123 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -C0T C6 C1 O1 118.780 1.93 -C0T C6 C1 C2 119.150 3.00 -C0T O1 C1 C2 122.070 1.80 -C0T C2 N1 C7 126.738 1.53 -C0T C2 N1 HN1 116.681 1.50 -C0T C7 N1 HN1 116.581 1.50 -C0T S2 S1 C17 104.459 2.07 -C0T N1 C2 C1 120.517 2.97 -C0T N1 C2 C3 120.206 1.94 -C0T C1 C2 C3 119.277 1.50 -C0T O6 N2 C22 107.266 2.92 -C0T O6 N2 H27 105.620 3.00 -C0T C22 N2 H27 112.476 3.00 -C0T S1 S2 S3 106.811 1.50 -C0T C2 C3 C4 118.387 1.50 -C0T C2 C3 C15 120.807 2.28 -C0T C4 C3 C15 120.807 2.28 -C0T C7 O3 C8 115.576 1.50 -C0T S2 S3 C18 104.459 2.07 -C0T C3 C4 C5 119.043 3.00 -C0T C3 C4 C16 122.133 2.41 -C0T C5 C4 C16 118.823 3.00 -C0T C5 O4 HO4 109.130 3.00 -C0T C4 C5 O4 109.527 2.40 -C0T C4 C5 C9 108.942 2.57 -C0T C4 C5 C6 112.021 2.38 -C0T O4 C5 C9 109.070 2.23 -C0T O4 C5 C6 109.247 2.43 -C0T C9 C5 C6 109.549 1.94 -C0T C15 O5 C19 114.605 1.66 -C0T C1 C6 C5 112.021 2.38 -C0T C1 C6 H6 108.626 1.50 -C0T C1 C6 H6A 108.626 1.50 -C0T C5 C6 H6 109.200 1.50 -C0T C5 C6 H6A 109.200 1.50 -C0T H6 C6 H6A 107.992 1.50 -C0T N2 O6 H28 103.604 3.00 -C0T O2 C7 O3 125.290 1.50 -C0T O2 C7 N1 125.610 1.50 -C0T O3 C7 N1 109.091 1.50 -C0T C19 O7 C23 113.152 1.70 -C0T O3 C8 H8 109.384 1.50 -C0T O3 C8 H8A 109.384 1.50 -C0T O3 C8 H8B 109.384 1.50 -C0T H8 C8 H8A 109.532 1.53 -C0T H8 C8 H8B 109.532 1.53 -C0T H8A C8 H8B 109.532 1.53 -C0T C20 O8 HO8 109.126 2.06 -C0T C5 C9 C10 176.950 1.93 -C0T C21 O9 HO9 108.064 2.53 -C0T C9 C10 C11 180.000 3.00 -C0T C10 C11 C12 121.532 2.85 -C0T C10 C11 H11 118.256 1.50 -C0T C12 C11 H11 120.212 1.60 -C0T C11 C12 C13 121.955 1.96 -C0T C11 C12 H12 118.952 1.60 -C0T C13 C12 H12 119.093 1.79 -C0T C12 C13 C14 173.864 2.06 -C0T C13 C14 C15 180.000 3.00 -C0T O5 C15 C3 108.863 2.53 -C0T O5 C15 C14 109.984 1.89 -C0T O5 C15 H15 107.476 3.00 -C0T C3 C15 C14 109.471 3.00 -C0T C3 C15 H15 109.112 1.81 -C0T C14 C15 H15 109.370 1.50 -C0T C4 C16 C17 123.033 3.00 -C0T C4 C16 H16 117.804 1.50 -C0T C17 C16 H16 119.163 1.50 -C0T S1 C17 C16 111.968 3.00 -C0T S1 C17 H17 107.117 3.00 -C0T S1 C17 H17A 107.117 3.00 -C0T C16 C17 H17 109.364 1.50 -C0T C16 C17 H17A 109.364 1.50 -C0T H17 C17 H17A 108.193 1.80 -C0T S3 C18 H18 109.066 1.50 -C0T S3 C18 H18A 109.066 1.50 -C0T S3 C18 H18B 109.066 1.50 -C0T H18 C18 H18A 109.484 1.50 -C0T H18 C18 H18B 109.484 1.50 -C0T H18A C18 H18B 109.484 1.50 -C0T O5 C19 O7 110.062 2.45 -C0T O5 C19 C20 108.249 1.50 -C0T O5 C19 H19 109.349 1.50 -C0T O7 C19 C20 110.404 1.50 -C0T O7 C19 H19 109.385 1.50 -C0T C20 C19 H19 109.511 1.50 -C0T O8 C20 C19 110.083 1.70 -C0T O8 C20 C21 110.081 2.02 -C0T O8 C20 H20 108.551 1.50 -C0T C19 C20 C21 111.404 1.62 -C0T C19 C20 H20 108.545 1.50 -C0T C21 C20 H20 109.166 1.50 -C0T O9 C21 C20 110.081 2.02 -C0T O9 C21 C22 110.124 1.87 -C0T O9 C21 H21 108.954 1.50 -C0T C20 C21 C22 110.742 1.50 -C0T C20 C21 H21 109.166 1.50 -C0T C22 C21 H21 108.987 1.50 -C0T N2 C22 C21 111.865 2.42 -C0T N2 C22 C23 111.865 2.42 -C0T N2 C22 H22 107.382 1.55 -C0T C21 C22 C23 111.124 1.57 -C0T C21 C22 H22 107.258 1.68 -C0T C23 C22 H22 106.721 1.50 -C0T C22 C23 O7 107.969 1.58 -C0T C22 C23 C24 115.626 1.50 -C0T C22 C23 H23 108.738 2.27 -C0T O7 C23 C24 107.094 1.50 -C0T O7 C23 H23 108.843 1.50 -C0T C24 C23 H23 109.260 1.50 -C0T C23 C24 H24 109.535 1.50 -C0T C23 C24 H24A 109.535 1.50 -C0T C23 C24 H24B 109.535 1.50 -C0T H24 C24 H24A 109.383 1.59 -C0T H24 C24 H24B 109.383 1.59 -C0T H24A C24 H24B 109.383 1.59 +C0T C6 C1 O1 120.285 3.00 +C0T C6 C1 C2 118.931 3.00 +C0T O1 C1 C2 120.784 1.50 +C0T C2 N1 C7 126.637 2.83 +C0T C2 N1 HN1 116.686 3.00 +C0T C7 N1 HN1 116.677 1.50 +C0T S2 S1 C17 103.514 1.50 +C0T N1 C2 C1 119.524 3.00 +C0T N1 C2 C3 120.308 2.73 +C0T C1 C2 C3 120.168 2.73 +C0T O6 N2 C22 106.865 3.00 +C0T O6 N2 H27 103.215 1.50 +C0T C22 N2 H27 112.146 3.00 +C0T S1 S2 S3 106.713 1.50 +C0T C2 C3 C4 118.564 2.73 +C0T C2 C3 C15 120.718 3.00 +C0T C4 C3 C15 120.718 3.00 +C0T C7 O3 C8 115.947 1.50 +C0T S2 S3 C18 104.141 3.00 +C0T C3 C4 C5 119.138 3.00 +C0T C3 C4 C16 122.319 3.00 +C0T C5 C4 C16 118.543 3.00 +C0T C5 O4 HO4 107.837 3.00 +C0T C4 C5 O4 109.432 3.00 +C0T C4 C5 C9 109.351 3.00 +C0T C4 C5 C6 112.013 3.00 +C0T O4 C5 C9 108.956 3.00 +C0T O4 C5 C6 109.292 3.00 +C0T C9 C5 C6 109.580 3.00 +C0T C15 O5 C19 114.624 2.88 +C0T C1 C6 C5 112.013 3.00 +C0T C1 C6 H6 108.649 1.50 +C0T C1 C6 H6A 108.649 1.50 +C0T C5 C6 H6 109.124 1.50 +C0T C5 C6 H6A 109.124 1.50 +C0T H6 C6 H6A 107.949 1.50 +C0T N2 O6 H28 101.919 3.00 +C0T O2 C7 O3 124.291 1.50 +C0T O2 C7 N1 126.313 1.94 +C0T O3 C7 N1 109.397 1.50 +C0T C19 O7 C23 114.171 1.50 +C0T O3 C8 H8 109.413 1.50 +C0T O3 C8 H8A 109.413 1.50 +C0T O3 C8 H8B 109.413 1.50 +C0T H8 C8 H8A 109.526 2.98 +C0T H8 C8 H8B 109.526 2.98 +C0T H8A C8 H8B 109.526 2.98 +C0T C20 O8 HO8 109.250 3.00 +C0T C5 C9 C10 180.000 3.00 +C0T C21 O9 HO9 108.037 3.00 +C0T C9 C10 C11 180.000 3.00 +C0T C10 C11 C12 121.292 3.00 +C0T C10 C11 H11 119.374 3.00 +C0T C12 C11 H11 119.334 1.92 +C0T C11 C12 C13 121.762 3.00 +C0T C11 C12 H12 119.227 1.92 +C0T C13 C12 H12 119.011 2.06 +C0T C12 C13 C14 180.000 3.00 +C0T C13 C14 C15 180.000 3.00 +C0T O5 C15 C3 108.878 3.00 +C0T O5 C15 C14 110.212 3.00 +C0T O5 C15 H15 107.849 3.00 +C0T C3 C15 C14 110.454 3.00 +C0T C3 C15 H15 108.477 2.39 +C0T C14 C15 H15 108.368 1.50 +C0T C4 C16 C17 122.369 3.00 +C0T C4 C16 H16 118.055 3.00 +C0T C17 C16 H16 119.575 2.61 +C0T S1 C17 C16 112.021 3.00 +C0T S1 C17 H17 107.117 3.00 +C0T S1 C17 H17A 107.117 3.00 +C0T C16 C17 H17 109.415 1.50 +C0T C16 C17 H17A 109.415 1.50 +C0T H17 C17 H17A 108.424 3.00 +C0T S3 C18 H18 109.531 1.50 +C0T S3 C18 H18A 109.531 1.50 +C0T S3 C18 H18B 109.531 1.50 +C0T H18 C18 H18A 109.515 1.50 +C0T H18 C18 H18B 109.515 1.50 +C0T H18A C18 H18B 109.515 1.50 +C0T O5 C19 O7 109.874 3.00 +C0T O5 C19 C20 108.299 1.94 +C0T O5 C19 H19 109.395 1.50 +C0T O7 C19 C20 110.235 1.50 +C0T O7 C19 H19 109.457 2.62 +C0T C20 C19 H19 109.768 1.98 +C0T O8 C20 C19 110.090 2.80 +C0T O8 C20 C21 110.103 3.00 +C0T O8 C20 H20 108.790 1.81 +C0T C19 C20 C21 110.989 2.61 +C0T C19 C20 H20 108.523 1.50 +C0T C21 C20 H20 109.180 1.50 +C0T O9 C21 C20 110.103 3.00 +C0T O9 C21 C22 109.860 3.00 +C0T O9 C21 H21 109.020 1.50 +C0T C20 C21 C22 110.568 2.42 +C0T C20 C21 H21 109.180 1.50 +C0T C22 C21 H21 109.094 1.50 +C0T N2 C22 C21 111.791 3.00 +C0T N2 C22 C23 111.791 3.00 +C0T N2 C22 H22 107.004 3.00 +C0T C21 C22 C23 109.833 1.50 +C0T C21 C22 H22 107.281 2.15 +C0T C23 C22 H22 107.618 2.34 +C0T C22 C23 O7 108.206 2.64 +C0T C22 C23 C24 115.235 2.00 +C0T C22 C23 H23 108.886 2.97 +C0T O7 C23 C24 106.521 1.50 +C0T O7 C23 H23 108.977 1.50 +C0T C24 C23 H23 109.199 1.50 +C0T C23 C24 H24 109.509 1.50 +C0T C23 C24 H24A 109.509 1.50 +C0T C23 C24 H24B 109.509 1.50 +C0T H24 C24 H24A 109.418 1.50 +C0T H24 C24 H24B 109.418 1.50 +C0T H24A C24 H24B 109.418 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -298,42 +371,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -C0T sp2_sp3_4 O1 C1 C6 C5 180.000 10.0 6 -C0T sp2_sp2_16 O1 C1 C2 N1 0.000 5.0 2 -C0T sp3_sp3_78 H18 C18 S3 S2 180.000 10.0 3 -C0T sp2_sp3_11 C16 C4 C5 O4 -60.000 10.0 6 -C0T sp2_sp2_28 C17 C16 C4 C3 0.000 5.0 2 -C0T sp3_sp3_60 C9 C5 O4 HO4 60.000 10.0 3 -C0T sp3_sp3_43 O4 C5 C6 C1 180.000 10.0 3 -C0T sp3_sp3_63 C14 C15 O5 C19 60.000 10.0 3 -C0T sp3_sp3_81 O7 C19 O5 C15 180.000 10.0 3 -C0T sp3_sp3_2 O5 C19 O7 C23 60.000 10.0 3 -C0T sp3_sp3_85 C24 C23 O7 C19 60.000 10.0 3 -C0T sp2_sp2_21 O2 C7 N1 C2 0.000 5.0 2 -C0T sp2_sp2_9 C1 C2 N1 C7 180.000 5.0 2 -C0T sp3_sp3_69 C19 C20 O8 HO8 180.000 10.0 3 -C0T other_tor_1 C11 C10 C9 C5 180.000 10.0 1 -C0T sp3_sp3_72 C20 C21 O9 HO9 180.000 10.0 3 -C0T other_tor_2 C9 C10 C11 C12 90.000 10.0 1 -C0T sp2_sp2_23 C10 C11 C12 C13 180.000 5.0 2 -C0T other_tor_4 C14 C13 C12 C11 90.000 10.0 1 -C0T other_tor_6 C12 C13 C14 C15 180.000 10.0 1 -C0T sp2_sp3_20 C4 C16 C17 S1 120.000 10.0 6 -C0T sp3_sp3_8 O5 C19 C20 O8 -60.000 10.0 3 -C0T sp3_sp3_17 O8 C20 C21 O9 180.000 10.0 3 -C0T sp3_sp3_26 O9 C21 C22 N2 -60.000 10.0 3 -C0T sp3_sp3_35 N2 C22 C23 C24 180.000 10.0 3 -C0T sp3_sp3_87 C22 C23 C24 H24 180.000 10.0 3 -C0T sp3_sp3_75 C16 C17 S1 S2 180.000 10.0 3 -C0T sp3_sp3_49 C17 S1 S2 S3 180.000 10.0 3 -C0T sp2_sp2_8 N1 C2 C3 C15 0.000 5.0 2 -C0T sp3_sp3_51 C22 N2 O6 H28 60.000 10.0 3 -C0T sp3_sp3_52 C21 C22 N2 O6 180.000 10.0 3 -C0T sp3_sp3_58 S1 S2 S3 C18 180.000 10.0 3 -C0T sp2_sp2_4 C15 C3 C4 C16 0.000 5.0 2 -C0T sp2_sp3_13 C2 C3 C15 O5 150.000 10.0 6 -C0T sp2_sp2_17 O2 C7 O3 C8 180.000 5.0 2 -C0T sp3_sp3_66 H8 C8 O3 C7 -60.000 10.0 3 +C0T sp2_sp3_1 O1 C1 C6 C5 180.000 20.0 6 +C0T sp2_sp2_1 O1 C1 C2 N1 0.000 5.0 1 +C0T sp3_sp3_1 H18 C18 S3 S2 180.000 10.0 3 +C0T sp2_sp3_2 C16 C4 C5 O4 -60.000 20.0 6 +C0T sp2_sp2_2 C17 C16 C4 C3 0.000 5.0 2 +C0T sp3_sp3_2 C9 C5 O4 HO4 60.000 10.0 3 +C0T sp3_sp3_3 O4 C5 C6 C1 180.000 10.0 3 +C0T sp3_sp3_4 C14 C15 O5 C19 60.000 10.0 3 +C0T sp3_sp3_5 O7 C19 O5 C15 180.000 10.0 3 +C0T sp3_sp3_6 O5 C19 O7 C23 60.000 10.0 3 +C0T sp3_sp3_7 C24 C23 O7 C19 60.000 10.0 3 +C0T sp2_sp2_3 O2 C7 N1 C2 0.000 5.0 2 +C0T sp2_sp2_4 C1 C2 N1 C7 180.000 5.0 2 +C0T sp3_sp3_8 C19 C20 O8 HO8 180.000 10.0 3 +C0T sp3_sp3_9 C20 C21 O9 HO9 180.000 10.0 3 +C0T sp2_sp2_5 C10 C11 C12 C13 180.000 5.0 2 +C0T sp2_sp3_3 C4 C16 C17 S1 120.000 20.0 6 +C0T sp3_sp3_10 O5 C19 C20 O8 -60.000 10.0 3 +C0T sp3_sp3_11 O8 C20 C21 O9 180.000 10.0 3 +C0T sp3_sp3_12 O9 C21 C22 N2 -60.000 10.0 3 +C0T sp3_sp3_13 N2 C22 C23 C24 180.000 10.0 3 +C0T sp3_sp3_14 C22 C23 C24 H24 180.000 10.0 3 +C0T sp3_sp3_15 C16 C17 S1 S2 180.000 10.0 3 +C0T sp3_sp3_16 C17 S1 S2 S3 180.000 10.0 3 +C0T sp2_sp2_6 N1 C2 C3 C15 0.000 5.0 1 +C0T sp3_sp3_17 C22 N2 O6 H28 60.000 10.0 3 +C0T sp3_sp3_18 C21 C22 N2 O6 180.000 10.0 3 +C0T sp3_sp3_19 S1 S2 S3 C18 180.000 10.0 3 +C0T sp2_sp2_7 C15 C3 C4 C16 0.000 5.0 1 +C0T sp2_sp3_4 C2 C3 C15 O5 150.000 20.0 6 +C0T sp2_sp2_8 O2 C7 O3 C8 180.000 5.0 2 +C0T sp2_sp3_5 H8 C8 O3 C7 -60.000 20.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -342,74 +412,95 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -C0T chir_1 C5 O4 C9 C4 positive -C0T chir_2 C15 O5 C3 C14 positive -C0T chir_3 C19 O7 O5 C20 negative -C0T chir_4 C20 O8 C19 C21 negative -C0T chir_5 C21 O9 C20 C22 positive -C0T chir_6 C22 N2 C23 C21 positive -C0T chir_7 C23 O7 C22 C24 negative -C0T chir_8 N2 O6 C22 H27 both +C0T chir_1 C5 O4 C9 C4 positive +C0T chir_2 C15 O5 C3 C14 positive +C0T chir_3 C19 O7 O5 C20 negative +C0T chir_4 C20 O8 C19 C21 negative +C0T chir_5 C21 O9 C20 C22 positive +C0T chir_6 C22 N2 C23 C21 positive +C0T chir_7 C23 O7 C22 C24 negative +C0T chir_8 N2 O6 C22 H27 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -C0T plan-1 C1 0.020 -C0T plan-1 C2 0.020 -C0T plan-1 C6 0.020 -C0T plan-1 O1 0.020 -C0T plan-2 C2 0.020 -C0T plan-2 C7 0.020 -C0T plan-2 HN1 0.020 -C0T plan-2 N1 0.020 -C0T plan-3 C1 0.020 -C0T plan-3 C2 0.020 -C0T plan-3 C3 0.020 -C0T plan-3 N1 0.020 -C0T plan-4 C15 0.020 -C0T plan-4 C2 0.020 -C0T plan-4 C3 0.020 -C0T plan-4 C4 0.020 -C0T plan-5 C16 0.020 -C0T plan-5 C3 0.020 -C0T plan-5 C4 0.020 -C0T plan-5 C5 0.020 -C0T plan-6 C7 0.020 -C0T plan-6 N1 0.020 -C0T plan-6 O2 0.020 -C0T plan-6 O3 0.020 -C0T plan-7 C10 0.020 -C0T plan-7 C11 0.020 -C0T plan-7 C12 0.020 -C0T plan-7 H11 0.020 -C0T plan-8 C11 0.020 -C0T plan-8 C12 0.020 -C0T plan-8 C13 0.020 -C0T plan-8 H12 0.020 -C0T plan-9 C16 0.020 -C0T plan-9 C17 0.020 -C0T plan-9 C4 0.020 -C0T plan-9 H16 0.020 +C0T plan-1 C1 0.020 +C0T plan-1 C2 0.020 +C0T plan-1 C6 0.020 +C0T plan-1 O1 0.020 +C0T plan-2 C2 0.020 +C0T plan-2 C7 0.020 +C0T plan-2 HN1 0.020 +C0T plan-2 N1 0.020 +C0T plan-3 C1 0.020 +C0T plan-3 C2 0.020 +C0T plan-3 C3 0.020 +C0T plan-3 N1 0.020 +C0T plan-4 C15 0.020 +C0T plan-4 C2 0.020 +C0T plan-4 C3 0.020 +C0T plan-4 C4 0.020 +C0T plan-5 C16 0.020 +C0T plan-5 C3 0.020 +C0T plan-5 C4 0.020 +C0T plan-5 C5 0.020 +C0T plan-6 C7 0.020 +C0T plan-6 N1 0.020 +C0T plan-6 O2 0.020 +C0T plan-6 O3 0.020 +C0T plan-7 C10 0.020 +C0T plan-7 C11 0.020 +C0T plan-7 C12 0.020 +C0T plan-7 H11 0.020 +C0T plan-8 C11 0.020 +C0T plan-8 C12 0.020 +C0T plan-8 C13 0.020 +C0T plan-8 H12 0.020 +C0T plan-9 C16 0.020 +C0T plan-9 C17 0.020 +C0T plan-9 C4 0.020 +C0T plan-9 H16 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +C0T ring-1 C1 NO +C0T ring-1 C2 NO +C0T ring-1 C3 NO +C0T ring-1 C4 NO +C0T ring-1 C5 NO +C0T ring-1 C6 NO +C0T ring-2 O7 NO +C0T ring-2 C19 NO +C0T ring-2 C20 NO +C0T ring-2 C21 NO +C0T ring-2 C22 NO +C0T ring-2 C23 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -C0T SMILES ACDLabs 12.01 O=C(OC)NC3=C2\C(=C/CSSSC)C(O)(C#CC=CC#CC2OC1OC(C(NO)C(O)C1O)C)CC3=O -C0T SMILES_CANONICAL CACTVS 3.370 COC(=O)NC1=C\2[C@@H](O[C@@H]3O[C@H](C)[C@@H](NO)[C@H](O)[C@H]3O)C#C\C=C/C#C[C@](O)(CC1=O)C\2=C/CSSSC -C0T SMILES CACTVS 3.370 COC(=O)NC1=C2[CH](O[CH]3O[CH](C)[CH](NO)[CH](O)[CH]3O)C#CC=CC#C[C](O)(CC1=O)C2=CCSSSC -C0T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2C#C/C=C\C#C[C@@]\3(CC(=O)C(=C2/C3=C\CSSSC)NC(=O)OC)O)O)O)NO -C0T SMILES "OpenEye OEToolkits" 1.7.0 CC1C(C(C(C(O1)OC2C#CC=CC#CC3(CC(=O)C(=C2C3=CCSSSC)NC(=O)OC)O)O)O)NO -C0T InChI InChI 1.03 InChI=1S/C24H28N2O9S3/c1-13-18(26-32)20(28)21(29)22(34-13)35-16-8-6-4-5-7-10-24(31)12-15(27)19(25-23(30)33-2)17(16)14(24)9-11-37-38-36-3/h4-5,9,13,16,18,20-22,26,28-29,31-32H,11-12H2,1-3H3,(H,25,30)/b5-4-,14-9+/t13-,16+,18-,20+,21-,22+,24+/m1/s1 -C0T InChIKey InChI 1.03 HIXBTEQHDWBCIJ-JZCXNSNGSA-N +C0T SMILES ACDLabs 12.01 "O=C(OC)NC3=C2\C(=C/CSSSC)C(O)(C#CC=CC#CC2OC1OC(C(NO)C(O)C1O)C)CC3=O" +C0T SMILES_CANONICAL CACTVS 3.370 "COC(=O)NC1=C\2[C@@H](O[C@@H]3O[C@H](C)[C@@H](NO)[C@H](O)[C@H]3O)C#C\C=C/C#C[C@](O)(CC1=O)C\2=C/CSSSC" +C0T SMILES CACTVS 3.370 "COC(=O)NC1=C2[CH](O[CH]3O[CH](C)[CH](NO)[CH](O)[CH]3O)C#CC=CC#C[C](O)(CC1=O)C2=CCSSSC" +C0T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2C#C/C=C\C#C[C@@]\3(CC(=O)C(=C2/C3=C\CSSSC)NC(=O)OC)O)O)O)NO" +C0T SMILES "OpenEye OEToolkits" 1.7.0 "CC1C(C(C(C(O1)OC2C#CC=CC#CC3(CC(=O)C(=C2C3=CCSSSC)NC(=O)OC)O)O)O)NO" +C0T InChI InChI 1.03 "InChI=1S/C24H28N2O9S3/c1-13-18(26-32)20(28)21(29)22(34-13)35-16-8-6-4-5-7-10-24(31)12-15(27)19(25-23(30)33-2)17(16)14(24)9-11-37-38-36-3/h4-5,9,13,16,18,20-22,26,28-29,31-32H,11-12H2,1-3H3,(H,25,30)/b5-4-,14-9+/t13-,16+,18-,20+,21-,22+,24+/m1/s1" +C0T InChIKey InChI 1.03 HIXBTEQHDWBCIJ-JZCXNSNGSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -C0T acedrg 243 "dictionary generator" -C0T acedrg_database 11 "data source" -C0T rdkit 2017.03.2 "Chemoinformatics tool" -C0T refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +C0T acedrg 326 "dictionary generator" +C0T acedrg_database 12 "data source" +C0T rdkit 2023.03.3 "Chemoinformatics tool" +C0T servalcat 0.4.120 'optimization tool' diff --git a/c/C16.cif b/c/C16.cif index 07f696e9a..506d9496a 100644 --- a/c/C16.cif +++ b/c/C16.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,91 +7,128 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -C16 C16 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile NON-POLYMER 30 20 . -# +C16 C16 "4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile" NON-POLYMER 30 20 . + data_comp_C16 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -C16 N41 N NSP 0 -25.650 44.492 -8.161 -C16 C39 C CSP 0 -25.926 43.378 -8.106 -C16 C32 C CR6 0 -26.258 41.976 -8.084 -C16 C30 C CR16 0 -26.024 41.219 -6.936 -C16 C28 C CR16 0 -26.345 39.871 -6.919 -C16 C34 C CR16 0 -26.815 41.372 -9.211 -C16 C36 C CR16 0 -27.132 40.023 -9.187 -C16 C26 C CR6 0 -26.898 39.282 -8.042 -C16 N19 N NR5 0 -27.226 37.885 -8.020 -C16 C21 C CR5 0 -28.525 37.371 -8.190 -C16 O23 O O 0 -29.499 38.017 -8.486 -C16 C6 C CR56 0 -28.419 35.913 -7.929 -C16 C4 C CR16 0 -29.405 34.940 -7.888 -C16 C2 C CR16 0 -29.025 33.630 -7.617 -C16 C15 C CR5 0 -26.289 36.858 -7.820 -C16 O17 O O 0 -25.095 37.005 -7.764 -C16 C8 C CR56 0 -27.082 35.605 -7.706 -C16 C10 C CR6 0 -26.682 34.288 -7.431 -C16 C13 C CH3 0 -25.247 33.908 -7.184 -C16 C1 C CR16 0 -27.686 33.309 -7.392 -C16 H30 H H 0 -25.649 41.619 -6.171 -C16 H28 H H 0 -26.189 39.362 -6.152 -C16 H34 H H 0 -26.976 41.875 -9.990 -C16 H36 H H 0 -27.506 39.616 -9.939 -C16 H4 H H 0 -30.310 35.157 -8.040 -C16 H2 H H 0 -29.679 32.951 -7.584 -C16 H13 H H 0 -25.200 33.036 -6.750 -C16 H13A H H 0 -24.820 34.569 -6.609 -C16 H13B H H 0 -24.762 33.865 -8.029 -C16 H1 H H 0 -27.443 32.404 -7.207 +C16 N41 N41 N NSP 0 6.773 0.867 -2.274 +C16 C39 C39 C CSP 0 5.695 0.777 -1.904 +C16 C32 C32 C CR6 0 4.337 0.663 -1.439 +C16 C30 C30 C CR16 0 3.486 1.761 -1.487 +C16 C28 C28 C CR16 0 2.189 1.656 -1.024 +C16 C34 C34 C CR16 0 3.867 -0.545 -0.937 +C16 C36 C36 C CR16 0 2.567 -0.650 -0.484 +C16 C26 C26 C CR6 0 1.705 0.436 -0.571 +C16 N19 N19 N NH0 0 0.359 0.318 -0.057 +C16 C21 C21 C CR5 0 -0.317 1.308 0.693 +C16 O23 O23 O O 0 0.139 2.370 1.038 +C16 C6 C6 C CR56 0 -1.656 0.756 1.010 +C16 C4 C4 C CR16 0 -2.676 1.292 1.772 +C16 C2 C2 C CR16 0 -3.842 0.558 1.907 +C16 C15 C15 C CR5 0 -0.506 -0.756 -0.356 +C16 O17 O17 O O 0 -0.239 -1.685 -1.076 +C16 C8 C8 C CR56 0 -1.783 -0.484 0.384 +C16 C10 C10 C CR6 0 -2.957 -1.230 0.516 +C16 C13 C13 C CH3 0 -3.153 -2.575 -0.134 +C16 C1 C1 C CR16 0 -3.977 -0.674 1.290 +C16 H30 H30 H H 0 3.794 2.586 -1.826 +C16 H28 H28 H H 0 1.618 2.396 -1.081 +C16 H34 H34 H H 0 4.436 -1.297 -0.899 +C16 H36 H36 H H 0 2.257 -1.469 -0.152 +C16 H4 H4 H H 0 -2.582 2.131 2.192 +C16 H2 H2 H H 0 -4.557 0.903 2.427 +C16 H13 H13 H H 0 -3.826 -3.086 0.350 +C16 H13A H13A H H 0 -2.315 -3.069 -0.126 +C16 H13B H13B H H 0 -3.444 -2.455 -1.055 +C16 H1 H1 H H 0 -4.788 -1.159 1.399 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +C16 N41 N(CC[6a]) +C16 C39 C(C[6a]C[6a]2)(N) +C16 C32 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +C16 C30 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +C16 C28 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +C16 C34 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +C16 C36 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +C16 C26 C[6a](C[6a]C[6a]H)2(N[5]C[5]2){2|H<1>,2|O<1>,3|C<3>} +C16 N19 N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2){2|H<1>,4|C<3>} +C16 C21 C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,4|C<3>} +C16 O23 O(C[5]C[5,6a]N[5]) +C16 C6 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]O){1|C<4>,1|H<1>,1|O<1>,2|C<3>} +C16 C4 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +C16 C2 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<4>,2|C<3>} +C16 C15 C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,4|C<3>} +C16 O17 O(C[5]C[5,6a]N[5]) +C16 C8 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(C[5]N[5]O){1|O<1>,2|C<3>,2|H<1>} +C16 C10 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(CH3){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +C16 C13 C(C[6a]C[5,6a]C[6a])(H)3 +C16 C1 C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +C16 H30 H(C[6a]C[6a]2) +C16 H28 H(C[6a]C[6a]2) +C16 H34 H(C[6a]C[6a]2) +C16 H36 H(C[6a]C[6a]2) +C16 H4 H(C[6a]C[5,6a]C[6a]) +C16 H2 H(C[6a]C[6a]2) +C16 H13 H(CC[6a]HH) +C16 H13A H(CC[6a]HH) +C16 H13B H(CC[6a]HH) +C16 H1 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -C16 N41 C39 TRIPLE n 1.149 0.0200 1.149 0.0200 -C16 C39 C32 SINGLE n 1.441 0.0112 1.441 0.0112 -C16 C32 C34 DOUBLE y 1.392 0.0100 1.392 0.0100 -C16 C32 C30 SINGLE y 1.392 0.0100 1.392 0.0100 -C16 C30 C28 DOUBLE y 1.382 0.0100 1.382 0.0100 -C16 C28 C26 SINGLE y 1.379 0.0105 1.379 0.0105 -C16 C34 C36 SINGLE y 1.382 0.0100 1.382 0.0100 -C16 C36 C26 DOUBLE y 1.379 0.0105 1.379 0.0105 -C16 C26 N19 SINGLE n 1.434 0.0100 1.434 0.0100 -C16 N19 C21 SINGLE n 1.406 0.0100 1.406 0.0100 -C16 N19 C15 SINGLE n 1.404 0.0100 1.404 0.0100 -C16 C21 O23 DOUBLE n 1.205 0.0100 1.205 0.0100 -C16 C21 C6 SINGLE n 1.485 0.0100 1.485 0.0100 -C16 C6 C4 SINGLE y 1.380 0.0100 1.380 0.0100 -C16 C6 C8 DOUBLE y 1.385 0.0100 1.385 0.0100 -C16 C4 C2 DOUBLE y 1.385 0.0109 1.385 0.0109 -C16 C2 C1 SINGLE y 1.393 0.0100 1.393 0.0100 -C16 C15 O17 DOUBLE n 1.204 0.0100 1.204 0.0100 -C16 C15 C8 SINGLE n 1.487 0.0100 1.487 0.0100 -C16 C8 C10 SINGLE y 1.399 0.0117 1.399 0.0117 -C16 C10 C1 DOUBLE y 1.401 0.0100 1.401 0.0100 -C16 C10 C13 SINGLE n 1.504 0.0100 1.504 0.0100 -C16 C30 H30 SINGLE n 1.082 0.0130 0.941 0.0168 -C16 C28 H28 SINGLE n 1.082 0.0130 0.934 0.0100 -C16 C34 H34 SINGLE n 1.082 0.0130 0.941 0.0168 -C16 C36 H36 SINGLE n 1.082 0.0130 0.934 0.0100 -C16 C4 H4 SINGLE n 1.082 0.0130 0.943 0.0179 -C16 C2 H2 SINGLE n 1.082 0.0130 0.944 0.0104 -C16 C13 H13 SINGLE n 1.089 0.0100 0.975 0.0172 -C16 C13 H13A SINGLE n 1.089 0.0100 0.975 0.0172 -C16 C13 H13B SINGLE n 1.089 0.0100 0.975 0.0172 -C16 C1 H1 SINGLE n 1.082 0.0130 0.955 0.0200 +C16 N41 C39 TRIPLE n 1.143 0.0104 1.143 0.0104 +C16 C39 C32 SINGLE n 1.440 0.0107 1.440 0.0107 +C16 C32 C34 DOUBLE y 1.392 0.0100 1.392 0.0100 +C16 C32 C30 SINGLE y 1.392 0.0100 1.392 0.0100 +C16 C30 C28 DOUBLE y 1.381 0.0100 1.381 0.0100 +C16 C28 C26 SINGLE y 1.383 0.0101 1.383 0.0101 +C16 C34 C36 SINGLE y 1.381 0.0100 1.381 0.0100 +C16 C36 C26 DOUBLE y 1.383 0.0101 1.383 0.0101 +C16 C26 N19 SINGLE n 1.433 0.0100 1.433 0.0100 +C16 N19 C21 SINGLE n 1.407 0.0100 1.407 0.0100 +C16 N19 C15 SINGLE n 1.404 0.0100 1.404 0.0100 +C16 C21 O23 DOUBLE n 1.205 0.0100 1.205 0.0100 +C16 C21 C6 SINGLE n 1.483 0.0100 1.483 0.0100 +C16 C6 C4 SINGLE y 1.380 0.0100 1.380 0.0100 +C16 C6 C8 DOUBLE y 1.396 0.0152 1.396 0.0152 +C16 C4 C2 DOUBLE y 1.385 0.0118 1.385 0.0118 +C16 C2 C1 SINGLE y 1.386 0.0100 1.386 0.0100 +C16 C15 O17 DOUBLE n 1.204 0.0100 1.204 0.0100 +C16 C15 C8 SINGLE n 1.499 0.0100 1.499 0.0100 +C16 C8 C10 SINGLE y 1.394 0.0100 1.394 0.0100 +C16 C10 C1 DOUBLE y 1.396 0.0100 1.396 0.0100 +C16 C10 C13 SINGLE n 1.505 0.0100 1.505 0.0100 +C16 C30 H30 SINGLE n 1.085 0.0150 0.944 0.0152 +C16 C28 H28 SINGLE n 1.085 0.0150 0.937 0.0100 +C16 C34 H34 SINGLE n 1.085 0.0150 0.944 0.0152 +C16 C36 H36 SINGLE n 1.085 0.0150 0.937 0.0100 +C16 C4 H4 SINGLE n 1.085 0.0150 0.943 0.0170 +C16 C2 H2 SINGLE n 1.085 0.0150 0.949 0.0200 +C16 C13 H13 SINGLE n 1.092 0.0100 0.973 0.0143 +C16 C13 H13A SINGLE n 1.092 0.0100 0.973 0.0143 +C16 C13 H13B SINGLE n 1.092 0.0100 0.973 0.0143 +C16 C1 H1 SINGLE n 1.085 0.0150 0.951 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -100,58 +136,59 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -C16 N41 C39 C32 177.968 1.50 -C16 C39 C32 C34 119.921 1.50 -C16 C39 C32 C30 119.921 1.50 -C16 C34 C32 C30 120.158 1.50 -C16 C32 C30 C28 120.033 1.50 -C16 C32 C30 H30 120.334 1.50 -C16 C28 C30 H30 119.633 1.50 -C16 C30 C28 C26 119.597 1.50 -C16 C30 C28 H28 120.259 1.50 -C16 C26 C28 H28 120.144 1.50 -C16 C32 C34 C36 120.033 1.50 -C16 C32 C34 H34 120.334 1.50 -C16 C36 C34 H34 119.633 1.50 -C16 C34 C36 C26 119.597 1.50 -C16 C34 C36 H36 120.259 1.50 -C16 C26 C36 H36 120.144 1.50 -C16 C28 C26 C36 120.583 1.50 -C16 C28 C26 N19 119.708 1.50 -C16 C36 C26 N19 119.708 1.50 -C16 C26 N19 C21 124.070 1.50 -C16 C26 N19 C15 124.070 1.50 -C16 C21 N19 C15 111.861 1.50 -C16 N19 C21 O23 125.211 1.50 -C16 N19 C21 C6 105.715 1.50 -C16 O23 C21 C6 129.074 1.50 -C16 C21 C6 C4 130.693 1.50 -C16 C21 C6 C8 108.238 1.50 -C16 C4 C6 C8 121.068 1.50 -C16 C6 C4 C2 117.346 1.50 -C16 C6 C4 H4 121.489 1.50 -C16 C2 C4 H4 121.165 1.50 -C16 C4 C2 C1 120.660 1.50 -C16 C4 C2 H2 119.685 1.50 -C16 C1 C2 H2 119.655 1.50 -C16 N19 C15 O17 125.271 1.50 -C16 N19 C15 C8 105.948 1.50 -C16 O17 C15 C8 128.782 1.50 -C16 C6 C8 C15 108.238 1.50 -C16 C6 C8 C10 121.095 1.50 -C16 C15 C8 C10 130.666 1.50 -C16 C8 C10 C1 117.784 1.50 -C16 C8 C10 C13 122.342 1.50 -C16 C1 C10 C13 119.874 1.50 -C16 C10 C13 H13 110.274 1.50 -C16 C10 C13 H13A 110.274 1.50 -C16 C10 C13 H13B 110.274 1.50 -C16 H13 C13 H13A 109.071 1.50 -C16 H13 C13 H13B 109.071 1.50 -C16 H13A C13 H13B 109.071 1.50 -C16 C2 C1 C10 122.046 1.50 -C16 C2 C1 H1 119.283 1.50 -C16 C10 C1 H1 118.671 1.50 +C16 N41 C39 C32 180.000 3.00 +C16 C39 C32 C34 120.012 1.50 +C16 C39 C32 C30 120.013 1.50 +C16 C34 C32 C30 119.975 1.50 +C16 C32 C30 C28 120.261 1.50 +C16 C32 C30 H30 120.232 1.50 +C16 C28 C30 H30 119.507 1.50 +C16 C30 C28 C26 119.546 1.50 +C16 C30 C28 H28 120.247 1.50 +C16 C26 C28 H28 120.211 1.50 +C16 C32 C34 C36 120.261 1.50 +C16 C32 C34 H34 120.232 1.50 +C16 C36 C34 H34 119.507 1.50 +C16 C34 C36 C26 119.546 1.50 +C16 C34 C36 H36 120.247 1.50 +C16 C26 C36 H36 120.211 1.50 +C16 C28 C26 C36 120.402 1.50 +C16 C28 C26 N19 119.799 1.50 +C16 C36 C26 N19 119.799 1.50 +C16 C26 N19 C21 124.119 1.50 +C16 C26 N19 C15 124.111 1.50 +C16 C21 N19 C15 111.762 1.50 +C16 N19 C21 O23 125.237 1.50 +C16 N19 C21 C6 105.756 1.50 +C16 O23 C21 C6 129.007 1.50 +C16 C21 C6 C4 130.682 1.50 +C16 C21 C6 C8 108.264 1.50 +C16 C4 C6 C8 121.054 1.50 +C16 C6 C4 C2 117.325 1.50 +C16 C6 C4 H4 121.523 1.50 +C16 C2 C4 H4 121.153 1.50 +C16 C4 C2 C1 120.589 1.50 +C16 C4 C2 H2 119.678 1.50 +C16 C1 C2 H2 119.733 1.50 +C16 N19 C15 O17 125.243 1.50 +C16 N19 C15 C8 105.954 1.50 +C16 O17 C15 C8 128.803 1.50 +C16 C6 C8 C15 108.264 1.50 +C16 C6 C8 C10 121.033 1.50 +C16 C15 C8 C10 130.703 1.50 +C16 C8 C10 C1 117.719 1.50 +C16 C8 C10 C13 121.888 1.50 +C16 C1 C10 C13 120.393 2.05 +C16 C10 C13 H13 109.798 1.50 +C16 C10 C13 H13A 109.798 1.50 +C16 C10 C13 H13B 109.798 1.50 +C16 H13 C13 H13A 109.312 1.73 +C16 H13 C13 H13B 109.312 1.73 +C16 H13A C13 H13B 109.312 1.73 +C16 C2 C1 C10 122.281 1.50 +C16 C2 C1 H1 118.919 1.50 +C16 C10 C1 H1 118.800 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -162,85 +199,110 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -C16 const_sp2_sp2_2 C2 C4 C6 C21 180.000 5.0 2 -C16 const_21 C21 C6 C8 C15 0.000 10.0 2 -C16 const_sp2_sp2_5 C1 C2 C4 C6 0.000 5.0 2 -C16 const_sp2_sp2_9 C10 C1 C2 C4 0.000 5.0 2 -C16 sp2_sp2_11 O17 C15 C8 C6 180.000 5.0 2 -C16 const_19 C13 C10 C8 C6 180.000 10.0 2 -C16 sp2_sp3_1 C8 C10 C13 H13 150.000 10.0 6 -C16 const_14 C2 C1 C10 C13 180.000 10.0 2 -C16 other_tor_1 N41 C39 C32 C34 90.000 10.0 1 -C16 const_46 C28 C30 C32 C39 180.000 10.0 2 -C16 const_27 C39 C32 C34 C36 180.000 10.0 2 -C16 const_41 C26 C28 C30 C32 0.000 10.0 2 -C16 const_37 C36 C26 C28 C30 0.000 10.0 2 -C16 const_29 C32 C34 C36 C26 0.000 10.0 2 -C16 const_33 C28 C26 C36 C34 0.000 10.0 2 -C16 sp2_sp2_13 C28 C26 N19 C21 180.000 5.0 2 -C16 sp2_sp2_20 O17 C15 N19 C26 0.000 5.0 2 -C16 sp2_sp2_4 O23 C21 N19 C26 0.000 5.0 2 -C16 sp2_sp2_8 O23 C21 C6 C4 0.000 5.0 2 +C16 const_0 C2 C4 C6 C21 180.000 0.0 1 +C16 const_1 C21 C6 C8 C15 0.000 0.0 1 +C16 const_2 C1 C2 C4 C6 0.000 0.0 1 +C16 const_3 C10 C1 C2 C4 0.000 0.0 1 +C16 sp2_sp2_1 O17 C15 C8 C6 180.000 5.0 1 +C16 const_4 C13 C10 C8 C6 180.000 0.0 1 +C16 sp2_sp3_1 C8 C10 C13 H13 150.000 20.0 6 +C16 const_5 C2 C1 C10 C13 180.000 0.0 1 +C16 const_6 C28 C30 C32 C39 180.000 0.0 1 +C16 const_7 C39 C32 C34 C36 180.000 0.0 1 +C16 const_8 C26 C28 C30 C32 0.000 0.0 1 +C16 const_9 C36 C26 C28 C30 0.000 0.0 1 +C16 const_10 C32 C34 C36 C26 0.000 0.0 1 +C16 const_11 C28 C26 C36 C34 0.000 0.0 1 +C16 sp2_sp2_2 C28 C26 N19 C21 180.000 5.0 2 +C16 sp2_sp2_3 O17 C15 N19 C26 0.000 5.0 1 +C16 sp2_sp2_4 O23 C21 N19 C26 0.000 5.0 1 +C16 sp2_sp2_5 O23 C21 C6 C4 0.000 5.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -C16 plan-1 C1 0.020 -C16 plan-1 C10 0.020 -C16 plan-1 C13 0.020 -C16 plan-1 C15 0.020 -C16 plan-1 C2 0.020 -C16 plan-1 C21 0.020 -C16 plan-1 C4 0.020 -C16 plan-1 C6 0.020 -C16 plan-1 C8 0.020 -C16 plan-1 H1 0.020 -C16 plan-1 H2 0.020 -C16 plan-1 H4 0.020 -C16 plan-2 C26 0.020 -C16 plan-2 C28 0.020 -C16 plan-2 C30 0.020 -C16 plan-2 C32 0.020 -C16 plan-2 C34 0.020 -C16 plan-2 C36 0.020 -C16 plan-2 C39 0.020 -C16 plan-2 H28 0.020 -C16 plan-2 H30 0.020 -C16 plan-2 H34 0.020 -C16 plan-2 H36 0.020 -C16 plan-2 N19 0.020 -C16 plan-3 C15 0.020 -C16 plan-3 C21 0.020 -C16 plan-3 C26 0.020 -C16 plan-3 N19 0.020 -C16 plan-4 C21 0.020 -C16 plan-4 C6 0.020 -C16 plan-4 N19 0.020 -C16 plan-4 O23 0.020 -C16 plan-5 C15 0.020 -C16 plan-5 C8 0.020 -C16 plan-5 N19 0.020 -C16 plan-5 O17 0.020 +C16 plan-1 C1 0.020 +C16 plan-1 C10 0.020 +C16 plan-1 C13 0.020 +C16 plan-1 C15 0.020 +C16 plan-1 C2 0.020 +C16 plan-1 C21 0.020 +C16 plan-1 C4 0.020 +C16 plan-1 C6 0.020 +C16 plan-1 C8 0.020 +C16 plan-1 H1 0.020 +C16 plan-1 H2 0.020 +C16 plan-1 H4 0.020 +C16 plan-2 C26 0.020 +C16 plan-2 C28 0.020 +C16 plan-2 C30 0.020 +C16 plan-2 C32 0.020 +C16 plan-2 C34 0.020 +C16 plan-2 C36 0.020 +C16 plan-2 C39 0.020 +C16 plan-2 H28 0.020 +C16 plan-2 H30 0.020 +C16 plan-2 H34 0.020 +C16 plan-2 H36 0.020 +C16 plan-2 N19 0.020 +C16 plan-3 C15 0.020 +C16 plan-3 C21 0.020 +C16 plan-3 C26 0.020 +C16 plan-3 N19 0.020 +C16 plan-4 C21 0.020 +C16 plan-4 C6 0.020 +C16 plan-4 N19 0.020 +C16 plan-4 O23 0.020 +C16 plan-5 C15 0.020 +C16 plan-5 C8 0.020 +C16 plan-5 N19 0.020 +C16 plan-5 O17 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +C16 ring-1 C6 YES +C16 ring-1 C4 YES +C16 ring-1 C2 YES +C16 ring-1 C8 YES +C16 ring-1 C10 YES +C16 ring-1 C1 YES +C16 ring-2 N19 NO +C16 ring-2 C21 NO +C16 ring-2 C6 NO +C16 ring-2 C15 NO +C16 ring-2 C8 NO +C16 ring-3 C32 YES +C16 ring-3 C30 YES +C16 ring-3 C28 YES +C16 ring-3 C34 YES +C16 ring-3 C36 YES +C16 ring-3 C26 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -C16 SMILES ACDLabs 10.04 N#Cc1ccc(cc1)N3C(=O)c2cccc(c2C3=O)C -C16 SMILES_CANONICAL CACTVS 3.341 Cc1cccc2C(=O)N(c3ccc(cc3)C#N)C(=O)c12 -C16 SMILES CACTVS 3.341 Cc1cccc2C(=O)N(c3ccc(cc3)C#N)C(=O)c12 -C16 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cccc2c1C(=O)N(C2=O)c3ccc(cc3)C#N -C16 SMILES "OpenEye OEToolkits" 1.5.0 Cc1cccc2c1C(=O)N(C2=O)c3ccc(cc3)C#N -C16 InChI InChI 1.03 InChI=1S/C16H10N2O2/c1-10-3-2-4-13-14(10)16(20)18(15(13)19)12-7-5-11(9-17)6-8-12/h2-8H,1H3 -C16 InChIKey InChI 1.03 MVYDBJXCIFMINH-UHFFFAOYSA-N +C16 SMILES ACDLabs 10.04 "N#Cc1ccc(cc1)N3C(=O)c2cccc(c2C3=O)C" +C16 SMILES_CANONICAL CACTVS 3.341 "Cc1cccc2C(=O)N(c3ccc(cc3)C#N)C(=O)c12" +C16 SMILES CACTVS 3.341 "Cc1cccc2C(=O)N(c3ccc(cc3)C#N)C(=O)c12" +C16 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cccc2c1C(=O)N(C2=O)c3ccc(cc3)C#N" +C16 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cccc2c1C(=O)N(C2=O)c3ccc(cc3)C#N" +C16 InChI InChI 1.03 "InChI=1S/C16H10N2O2/c1-10-3-2-4-13-14(10)16(20)18(15(13)19)12-7-5-11(9-17)6-8-12/h2-8H,1H3" +C16 InChIKey InChI 1.03 MVYDBJXCIFMINH-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -C16 acedrg 243 "dictionary generator" -C16 acedrg_database 11 "data source" -C16 rdkit 2017.03.2 "Chemoinformatics tool" -C16 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +C16 acedrg 326 "dictionary generator" +C16 acedrg_database 12 "data source" +C16 rdkit 2023.03.3 "Chemoinformatics tool" +C16 servalcat 0.4.120 'optimization tool' diff --git a/c/C1V.cif b/c/C1V.cif index 509598e35..681b229a0 100644 --- a/c/C1V.cif +++ b/c/C1V.cif @@ -7,108 +7,152 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -C1V C1V 3-[4-(2-hydroxyphenyl)phenyl]-4-oxidanyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-5-carbonitrile NON-POLYMER 38 26 . +C1V C1V "3-[4-(2-hydroxyphenyl)phenyl]-4-oxidanyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-5-carbonitrile" NON-POLYMER 38 26 . data_comp_C1V loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -C1V OAD O OH1 0 -60.886 -15.159 145.217 -C1V CAT C CR6 0 -59.827 -14.631 145.919 -C1V CAZ C CR56 0 -58.841 -13.868 145.252 -C1V CAU C CR6 0 -59.730 -14.855 147.307 -C1V CAE C CSP 0 -60.736 -15.634 147.984 -C1V NAA N NSP 0 -61.561 -16.221 148.528 -C1V CAX C CR6 0 -58.625 -14.307 148.051 -C1V OAB O O 0 -58.506 -14.483 149.271 -C1V NAO N NR6 0 -57.676 -13.566 147.377 -C1V CAY C CR56 0 -57.762 -13.345 146.040 -C1V SAP S S2 0 -56.710 -12.480 145.080 -C1V CAN C CR15 0 -57.537 -12.711 143.652 -C1V CAW C CR5 0 -58.690 -13.483 143.850 -C1V CAS C CR6 0 -59.613 -13.844 142.760 -C1V CAL C CR16 0 -59.256 -14.797 141.805 -C1V CAJ C CR16 0 -60.122 -15.130 140.785 -C1V CAK C CR16 0 -60.865 -13.239 142.652 -C1V CAI C CR16 0 -61.725 -13.580 141.628 -C1V CAR C CR6 0 -61.378 -14.533 140.671 -C1V CAV C CR6 0 -62.307 -14.894 139.571 -C1V CAM C CR16 0 -62.674 -13.929 138.630 -C1V CAG C CR16 0 -63.538 -14.222 137.589 -C1V CAF C CR16 0 -64.056 -15.494 137.466 -C1V CAH C CR16 0 -63.717 -16.472 138.376 -C1V CAQ C CR6 0 -62.851 -16.177 139.420 -C1V OAC O OH1 0 -62.536 -17.178 140.308 -C1V HAD H H 0 -60.954 -16.011 145.117 -C1V HAO H H 0 -56.998 -13.231 147.838 -C1V HAN H H 0 -57.223 -12.345 142.842 -C1V HAL H H 0 -58.417 -15.216 141.859 -C1V HAJ H H 0 -59.859 -15.779 140.152 -C1V HAK H H 0 -61.126 -12.595 143.283 -C1V HAI H H 0 -62.568 -13.158 141.576 -C1V HAM H H 0 -62.322 -13.056 138.709 -C1V HAG H H 0 -63.770 -13.553 136.965 -C1V HAF H H 0 -64.645 -15.698 136.758 -C1V HAH H H 0 -64.070 -17.340 138.294 -C1V HAC H H 0 -63.148 -17.716 140.586 +C1V OAD OAD O OH1 0 -2.600 -1.082 -0.878 +C1V CAT CAT C CR6 0 -3.613 -0.268 -0.461 +C1V CAZ CAZ C CR56 0 -3.239 0.913 0.223 +C1V CAU CAU C CR6 0 -4.979 -0.552 -0.688 +C1V CAE CAE C CSP 0 -5.396 -1.747 -1.364 +C1V NAA NAA N NSP 0 -5.728 -2.699 -1.902 +C1V CAX CAX C CR6 0 -6.011 0.346 -0.244 +C1V OAB OAB O O 0 -7.209 0.117 -0.427 +C1V NAO NAO N NH1 0 -5.642 1.499 0.396 +C1V CAY CAY C CR56 0 -4.330 1.770 0.615 +C1V SAP SAP S S2 0 -3.709 3.166 1.413 +C1V CAN CAN C CR15 0 -2.065 2.711 1.270 +C1V CAW CAW C CR5 0 -1.937 1.496 0.568 +C1V CAS CAS C CR6 0 -0.581 0.921 0.409 +C1V CAL CAL C CR16 0 0.502 1.713 0.031 +C1V CAJ CAJ C CR16 0 1.769 1.177 -0.089 +C1V CAK CAK C CR16 0 -0.300 -0.377 0.829 +C1V CAI CAI C CR16 0 0.973 -0.901 0.726 +C1V CAR CAR C CR6 0 2.061 -0.128 0.312 +C1V CAV CAV C CR6 0 3.436 -0.706 0.181 +C1V CAM CAM C CR16 0 3.913 -1.591 1.157 +C1V CAG CAG C CR16 0 5.166 -2.167 1.078 +C1V CAF CAF C CR16 0 5.958 -1.933 -0.013 +C1V CAH CAH C CR16 0 5.517 -1.112 -1.021 +C1V CAQ CAQ C CR6 0 4.257 -0.511 -0.942 +C1V OAC OAC O OH1 0 3.855 0.301 -1.982 +C1V HAD HAD H H 0 -2.841 -1.788 -1.287 +C1V HAO HAO H H 0 -6.271 2.058 0.683 +C1V HAN HAN H H 0 -1.365 3.243 1.601 +C1V HAL HAL H H 0 0.353 2.602 -0.241 +C1V HAJ HAJ H H 0 2.471 1.738 -0.378 +C1V HAK HAK H H 0 -1.001 -0.927 1.130 +C1V HAI HAI H H 0 1.113 -1.799 0.983 +C1V HAM HAM H H 0 3.389 -1.749 1.927 +C1V HAG HAG H H 0 5.470 -2.731 1.770 +C1V HAF HAF H H 0 6.810 -2.335 -0.075 +C1V HAH HAH H H 0 6.064 -0.953 -1.770 +C1V HAC HAC H H 0 4.417 0.361 -2.631 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +C1V OAD O(C[6a]C[5a,6a]C[6a])(H) +C1V CAT C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(OH){1|N<3>,1|O<1>,1|S<2>,2|C<3>} +C1V CAZ C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]C[6a])(C[6a]C[6a]O){1|C<2>,2|H<1>,3|C<3>} +C1V CAU C[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]O)(CN){1|H<1>,2|C<3>} +C1V CAE C(C[6a]C[6a]2)(N) +C1V NAA N(CC[6a]) +C1V CAX C[6a](N[6a]C[5a,6a]H)(C[6a]C[6a]C)(O){1|C<3>,1|O<2>,1|S<2>} +C1V OAB O(C[6a]C[6a]N[6a]) +C1V NAO N[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H){1|C<2>,3|C<3>} +C1V CAY C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,1|O<1>,1|O<2>,2|C<3>} +C1V SAP S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>} +C1V CAN C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(H){1|N<3>,3|C<3>} +C1V CAW C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(C[6a]C[6a]2){1|N<3>,1|O<2>,2|H<1>,3|C<3>} +C1V CAS C[6a](C[5a]C[5a,6a]C[5a])(C[6a]C[6a]H)2{1|S<2>,3|C<3>,3|H<1>} +C1V CAL C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +C1V CAJ C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +C1V CAK C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +C1V CAI C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +C1V CAR C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|O<2>,3|C<3>,3|H<1>} +C1V CAV C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]O){3|C<3>,4|H<1>} +C1V CAM C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +C1V CAG C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +C1V CAF C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +C1V CAH C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +C1V CAQ C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OH){2|H<1>,3|C<3>} +C1V OAC O(C[6a]C[6a]2)(H) +C1V HAD H(OC[6a]) +C1V HAO H(N[6a]C[5a,6a]C[6a]) +C1V HAN H(C[5a]C[5a]S[5a]) +C1V HAL H(C[6a]C[6a]2) +C1V HAJ H(C[6a]C[6a]2) +C1V HAK H(C[6a]C[6a]2) +C1V HAI H(C[6a]C[6a]2) +C1V HAM H(C[6a]C[6a]2) +C1V HAG H(C[6a]C[6a]2) +C1V HAF H(C[6a]C[6a]2) +C1V HAH H(C[6a]C[6a]2) +C1V HAC H(OC[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -C1V OAD CAT SINGLE n 1.374 0.0155 1.374 0.0155 -C1V CAT CAZ SINGLE y 1.400 0.0159 1.400 0.0159 -C1V CAT CAU DOUBLE y 1.402 0.0133 1.402 0.0133 -C1V CAZ CAY DOUBLE y 1.403 0.0200 1.403 0.0200 -C1V CAZ CAW SINGLE y 1.441 0.0132 1.441 0.0132 -C1V CAU CAE SINGLE n 1.440 0.0102 1.440 0.0102 -C1V CAU CAX SINGLE y 1.437 0.0100 1.437 0.0100 -C1V CAE NAA TRIPLE n 1.149 0.0200 1.149 0.0200 -C1V CAX OAB DOUBLE n 1.238 0.0100 1.238 0.0100 -C1V CAX NAO SINGLE y 1.376 0.0100 1.376 0.0100 -C1V NAO CAY SINGLE y 1.354 0.0100 1.354 0.0100 -C1V CAY SAP SINGLE y 1.695 0.0200 1.695 0.0200 -C1V SAP CAN SINGLE y 1.695 0.0200 1.695 0.0200 -C1V CAN CAW DOUBLE y 1.389 0.0200 1.389 0.0200 -C1V CAW CAS SINGLE n 1.473 0.0100 1.473 0.0100 -C1V CAS CAL DOUBLE y 1.391 0.0100 1.391 0.0100 -C1V CAS CAK SINGLE y 1.391 0.0100 1.391 0.0100 -C1V CAL CAJ SINGLE y 1.376 0.0100 1.376 0.0100 -C1V CAJ CAR DOUBLE y 1.392 0.0100 1.392 0.0100 -C1V CAK CAI DOUBLE y 1.376 0.0100 1.376 0.0100 -C1V CAI CAR SINGLE y 1.392 0.0100 1.392 0.0100 -C1V CAR CAV SINGLE n 1.484 0.0100 1.484 0.0100 -C1V CAV CAM DOUBLE y 1.392 0.0100 1.392 0.0100 +C1V OAD CAT SINGLE n 1.360 0.0154 1.360 0.0154 +C1V CAT CAZ SINGLE y 1.401 0.0128 1.401 0.0128 +C1V CAT CAU DOUBLE y 1.403 0.0127 1.403 0.0127 +C1V CAZ CAY DOUBLE y 1.426 0.0200 1.426 0.0200 +C1V CAZ CAW SINGLE y 1.446 0.0116 1.446 0.0116 +C1V CAU CAE SINGLE n 1.433 0.0100 1.433 0.0100 +C1V CAU CAX SINGLE y 1.439 0.0100 1.439 0.0100 +C1V CAE NAA TRIPLE n 1.143 0.0104 1.143 0.0104 +C1V CAX OAB DOUBLE n 1.234 0.0120 1.234 0.0120 +C1V CAX NAO SINGLE y 1.373 0.0100 1.373 0.0100 +C1V NAO CAY SINGLE y 1.360 0.0100 1.360 0.0100 +C1V CAY SAP SINGLE y 1.733 0.0104 1.733 0.0104 +C1V SAP CAN SINGLE y 1.719 0.0100 1.719 0.0100 +C1V CAN CAW DOUBLE y 1.380 0.0200 1.380 0.0200 +C1V CAW CAS SINGLE n 1.474 0.0100 1.474 0.0100 +C1V CAS CAL DOUBLE y 1.392 0.0100 1.392 0.0100 +C1V CAS CAK SINGLE y 1.392 0.0100 1.392 0.0100 +C1V CAL CAJ SINGLE y 1.381 0.0100 1.381 0.0100 +C1V CAJ CAR DOUBLE y 1.393 0.0106 1.393 0.0106 +C1V CAK CAI DOUBLE y 1.381 0.0100 1.381 0.0100 +C1V CAI CAR SINGLE y 1.393 0.0106 1.393 0.0106 +C1V CAR CAV SINGLE n 1.485 0.0100 1.485 0.0100 +C1V CAV CAM DOUBLE y 1.393 0.0119 1.393 0.0119 C1V CAV CAQ SINGLE y 1.396 0.0100 1.396 0.0100 -C1V CAM CAG SINGLE y 1.381 0.0100 1.381 0.0100 -C1V CAG CAF DOUBLE y 1.376 0.0124 1.376 0.0124 -C1V CAF CAH SINGLE y 1.375 0.0106 1.375 0.0106 -C1V CAH CAQ DOUBLE y 1.384 0.0100 1.384 0.0100 -C1V CAQ OAC SINGLE n 1.374 0.0155 1.374 0.0155 -C1V OAD HAD SINGLE n 0.966 0.0059 0.861 0.0200 -C1V NAO HAO SINGLE n 1.016 0.0100 0.885 0.0200 -C1V CAN HAN SINGLE n 1.082 0.0130 0.942 0.0200 -C1V CAL HAL SINGLE n 1.082 0.0130 0.939 0.0154 -C1V CAJ HAJ SINGLE n 1.082 0.0130 0.944 0.0200 -C1V CAK HAK SINGLE n 1.082 0.0130 0.939 0.0154 -C1V CAI HAI SINGLE n 1.082 0.0130 0.944 0.0200 -C1V CAM HAM SINGLE n 1.082 0.0130 0.945 0.0186 -C1V CAG HAG SINGLE n 1.082 0.0130 0.943 0.0180 -C1V CAF HAF SINGLE n 1.082 0.0130 0.943 0.0183 -C1V CAH HAH SINGLE n 1.082 0.0130 0.941 0.0179 -C1V OAC HAC SINGLE n 0.966 0.0059 0.861 0.0200 +C1V CAM CAG SINGLE y 1.383 0.0114 1.383 0.0114 +C1V CAG CAF DOUBLE y 1.376 0.0151 1.376 0.0151 +C1V CAF CAH SINGLE y 1.376 0.0119 1.376 0.0119 +C1V CAH CAQ DOUBLE y 1.387 0.0176 1.387 0.0176 +C1V CAQ OAC SINGLE n 1.369 0.0158 1.369 0.0158 +C1V OAD HAD SINGLE n 0.966 0.0059 0.854 0.0200 +C1V NAO HAO SINGLE n 1.013 0.0120 0.889 0.0200 +C1V CAN HAN SINGLE n 1.085 0.0150 0.939 0.0200 +C1V CAL HAL SINGLE n 1.085 0.0150 0.941 0.0128 +C1V CAJ HAJ SINGLE n 1.085 0.0150 0.945 0.0145 +C1V CAK HAK SINGLE n 1.085 0.0150 0.941 0.0128 +C1V CAI HAI SINGLE n 1.085 0.0150 0.945 0.0145 +C1V CAM HAM SINGLE n 1.085 0.0150 0.945 0.0190 +C1V CAG HAG SINGLE n 1.085 0.0150 0.943 0.0175 +C1V CAF HAF SINGLE n 1.085 0.0150 0.944 0.0200 +C1V CAH HAH SINGLE n 1.085 0.0150 0.941 0.0175 +C1V OAC HAC SINGLE n 0.966 0.0059 0.858 0.0200 loop_ _chem_comp_angle.comp_id @@ -117,70 +161,70 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -C1V CAT OAD HAD 120.000 3.00 -C1V OAD CAT CAZ 119.432 3.00 -C1V OAD CAT CAU 120.477 3.00 -C1V CAZ CAT CAU 120.091 1.50 -C1V CAT CAZ CAY 119.221 1.59 -C1V CAT CAZ CAW 133.190 1.50 -C1V CAY CAZ CAW 107.589 1.50 -C1V CAT CAU CAE 119.789 1.58 -C1V CAT CAU CAX 120.489 1.50 -C1V CAE CAU CAX 119.721 1.50 -C1V CAU CAE NAA 177.968 1.50 -C1V CAU CAX OAB 121.634 1.97 -C1V CAU CAX NAO 118.548 2.25 -C1V OAB CAX NAO 119.818 1.67 -C1V CAX NAO CAY 120.531 1.50 -C1V CAX NAO HAO 118.689 2.15 -C1V CAY NAO HAO 120.780 2.63 -C1V CAZ CAY NAO 121.120 1.50 -C1V CAZ CAY SAP 108.491 3.00 -C1V NAO CAY SAP 130.389 3.00 -C1V CAY SAP CAN 108.491 3.00 -C1V SAP CAN CAW 108.491 3.00 -C1V SAP CAN HAN 122.559 3.00 -C1V CAW CAN HAN 128.950 3.00 -C1V CAZ CAW CAN 106.938 1.50 -C1V CAZ CAW CAS 125.888 2.23 -C1V CAN CAW CAS 127.174 2.56 -C1V CAW CAS CAL 121.036 1.50 -C1V CAW CAS CAK 121.036 1.50 -C1V CAL CAS CAK 117.929 1.50 -C1V CAS CAL CAJ 120.505 1.50 -C1V CAS CAL HAL 119.700 1.50 -C1V CAJ CAL HAL 119.796 1.50 -C1V CAL CAJ CAR 121.663 1.50 -C1V CAL CAJ HAJ 119.058 1.50 -C1V CAR CAJ HAJ 119.279 1.50 -C1V CAS CAK CAI 120.505 1.50 -C1V CAS CAK HAK 119.700 1.50 -C1V CAI CAK HAK 119.796 1.50 -C1V CAK CAI CAR 121.663 1.50 -C1V CAK CAI HAI 119.058 1.50 -C1V CAR CAI HAI 119.279 1.50 -C1V CAJ CAR CAI 117.736 1.50 -C1V CAJ CAR CAV 121.132 1.50 -C1V CAI CAR CAV 121.132 1.50 -C1V CAR CAV CAM 120.196 1.50 -C1V CAR CAV CAQ 122.900 1.50 -C1V CAM CAV CAQ 116.903 1.50 -C1V CAV CAM CAG 121.532 1.50 -C1V CAV CAM HAM 118.984 1.50 -C1V CAG CAM HAM 119.484 1.50 -C1V CAM CAG CAF 120.117 1.50 -C1V CAM CAG HAG 119.894 1.50 -C1V CAF CAG HAG 119.998 1.50 -C1V CAG CAF CAH 120.574 1.50 -C1V CAG CAF HAF 119.898 1.50 -C1V CAH CAF HAF 119.529 1.50 -C1V CAF CAH CAQ 119.974 1.50 -C1V CAF CAH HAH 120.294 1.50 -C1V CAQ CAH HAH 119.731 1.50 -C1V CAV CAQ CAH 120.890 1.50 -C1V CAV CAQ OAC 119.555 3.00 -C1V CAH CAQ OAC 119.555 3.00 -C1V CAQ OAC HAC 120.000 3.00 +C1V CAT OAD HAD 109.827 3.00 +C1V OAD CAT CAZ 116.726 3.00 +C1V OAD CAT CAU 123.761 1.50 +C1V CAZ CAT CAU 119.514 1.50 +C1V CAT CAZ CAY 119.222 3.00 +C1V CAT CAZ CAW 131.642 1.50 +C1V CAY CAZ CAW 109.136 3.00 +C1V CAT CAU CAE 121.142 1.50 +C1V CAT CAU CAX 120.235 1.50 +C1V CAE CAU CAX 118.623 1.50 +C1V CAU CAE NAA 180.000 3.00 +C1V CAU CAX OAB 122.494 1.50 +C1V CAU CAX NAO 118.152 3.00 +C1V OAB CAX NAO 119.354 1.50 +C1V CAX NAO CAY 121.005 3.00 +C1V CAX NAO HAO 118.926 2.84 +C1V CAY NAO HAO 120.069 3.00 +C1V CAZ CAY NAO 121.873 2.98 +C1V CAZ CAY SAP 110.731 1.50 +C1V NAO CAY SAP 127.396 3.00 +C1V CAY SAP CAN 100.399 1.50 +C1V SAP CAN CAW 111.194 1.50 +C1V SAP CAN HAN 123.239 2.88 +C1V CAW CAN HAN 125.567 3.00 +C1V CAZ CAW CAN 108.541 3.00 +C1V CAZ CAW CAS 125.526 3.00 +C1V CAN CAW CAS 125.933 3.00 +C1V CAW CAS CAL 120.989 1.50 +C1V CAW CAS CAK 120.989 1.50 +C1V CAL CAS CAK 118.022 1.50 +C1V CAS CAL CAJ 120.540 1.50 +C1V CAS CAL HAL 119.696 1.50 +C1V CAJ CAL HAL 119.763 1.50 +C1V CAL CAJ CAR 121.562 1.50 +C1V CAL CAJ HAJ 119.097 1.50 +C1V CAR CAJ HAJ 119.341 1.50 +C1V CAS CAK CAI 120.540 1.50 +C1V CAS CAK HAK 119.696 1.50 +C1V CAI CAK HAK 119.763 1.50 +C1V CAK CAI CAR 121.562 1.50 +C1V CAK CAI HAI 119.097 1.50 +C1V CAR CAI HAI 119.341 1.50 +C1V CAJ CAR CAI 117.773 1.50 +C1V CAJ CAR CAV 121.113 1.50 +C1V CAI CAR CAV 121.113 1.50 +C1V CAR CAV CAM 119.967 1.50 +C1V CAR CAV CAQ 122.728 1.50 +C1V CAM CAV CAQ 117.305 1.50 +C1V CAV CAM CAG 121.376 1.50 +C1V CAV CAM HAM 119.111 1.50 +C1V CAG CAM HAM 119.513 1.50 +C1V CAM CAG CAF 120.102 1.50 +C1V CAM CAG HAG 119.888 1.50 +C1V CAF CAG HAG 120.010 1.50 +C1V CAG CAF CAH 120.519 1.50 +C1V CAG CAF HAF 119.935 1.50 +C1V CAH CAF HAF 119.545 1.50 +C1V CAF CAH CAQ 120.065 1.50 +C1V CAF CAH HAH 120.289 1.50 +C1V CAQ CAH HAH 119.646 1.60 +C1V CAV CAQ CAH 120.633 1.50 +C1V CAV CAQ OAC 119.429 3.00 +C1V CAH CAQ OAC 119.938 3.00 +C1V CAQ OAC HAC 109.555 3.00 loop_ _chem_comp_tor.comp_id @@ -193,52 +237,45 @@ _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period C1V sp2_sp2_1 CAZ CAT OAD HAD 180.000 5.0 2 -C1V const_47 CAW CAN SAP CAY 0.000 10.0 2 -C1V const_49 SAP CAN CAW CAZ 0.000 10.0 2 -C1V sp2_sp2_3 CAL CAS CAW CAZ 180.000 5.0 2 -C1V const_22 CAJ CAL CAS CAW 180.000 10.0 2 -C1V const_78 CAI CAK CAS CAW 180.000 10.0 2 -C1V const_25 CAR CAJ CAL CAS 0.000 10.0 2 -C1V const_29 CAL CAJ CAR CAI 0.000 10.0 2 -C1V const_37 CAR CAI CAK CAS 0.000 10.0 2 -C1V const_33 CAK CAI CAR CAJ 0.000 10.0 2 -C1V sp2_sp2_7 CAJ CAR CAV CAM 180.000 5.0 2 -C1V const_sp2_sp2_2 CAG CAM CAV CAR 180.000 5.0 2 -C1V const_84 OAC CAQ CAV CAR 0.000 10.0 2 -C1V const_55 OAD CAT CAZ CAY 180.000 10.0 2 -C1V const_72 OAD CAT CAU CAE 0.000 10.0 2 -C1V const_sp2_sp2_5 CAF CAG CAM CAV 0.000 5.0 2 -C1V const_sp2_sp2_9 CAH CAF CAG CAM 0.000 5.0 2 -C1V const_13 CAG CAF CAH CAQ 0.000 10.0 2 -C1V const_18 CAF CAH CAQ OAC 180.000 10.0 2 -C1V sp2_sp2_11 CAV CAQ OAC HAC 180.000 5.0 2 -C1V const_74 CAN CAW CAZ CAT 180.000 10.0 2 -C1V const_41 NAO CAY CAZ CAT 0.000 10.0 2 -C1V other_tor_1 NAA CAE CAU CAT 90.000 10.0 1 -C1V const_68 CAE CAU CAX OAB 0.000 10.0 2 -C1V const_63 OAB CAX NAO CAY 180.000 10.0 2 -C1V const_57 CAZ CAY NAO CAX 0.000 10.0 2 -C1V const_45 CAZ CAY SAP CAN 0.000 10.0 2 +C1V const_0 CAW CAN SAP CAY 0.000 0.0 1 +C1V const_1 SAP CAN CAW CAZ 0.000 0.0 1 +C1V sp2_sp2_2 CAL CAS CAW CAZ 180.000 5.0 2 +C1V const_2 CAJ CAL CAS CAW 180.000 0.0 1 +C1V const_3 CAI CAK CAS CAW 180.000 0.0 1 +C1V const_4 CAR CAJ CAL CAS 0.000 0.0 1 +C1V const_5 CAL CAJ CAR CAI 0.000 0.0 1 +C1V const_6 CAR CAI CAK CAS 0.000 0.0 1 +C1V const_7 CAK CAI CAR CAJ 0.000 0.0 1 +C1V sp2_sp2_3 CAJ CAR CAV CAM 180.000 5.0 2 +C1V const_8 CAG CAM CAV CAR 180.000 0.0 1 +C1V const_9 OAC CAQ CAV CAR 0.000 0.0 1 +C1V const_10 OAD CAT CAZ CAY 180.000 0.0 1 +C1V const_11 OAD CAT CAU CAE 0.000 0.0 1 +C1V const_12 CAF CAG CAM CAV 0.000 0.0 1 +C1V const_13 CAH CAF CAG CAM 0.000 0.0 1 +C1V const_14 CAG CAF CAH CAQ 0.000 0.0 1 +C1V const_15 CAF CAH CAQ OAC 180.000 0.0 1 +C1V sp2_sp2_4 CAV CAQ OAC HAC 180.000 5.0 2 +C1V const_16 CAN CAW CAZ CAT 180.000 0.0 1 +C1V const_17 NAO CAY CAZ CAT 0.000 0.0 1 +C1V const_18 CAE CAU CAX OAB 0.000 0.0 1 +C1V const_19 OAB CAX NAO CAY 180.000 0.0 1 +C1V const_20 CAZ CAY NAO CAX 0.000 0.0 1 +C1V const_21 CAZ CAY SAP CAN 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -C1V plan-1 CAE 0.020 C1V plan-1 CAN 0.020 C1V plan-1 CAS 0.020 C1V plan-1 CAT 0.020 -C1V plan-1 CAU 0.020 C1V plan-1 CAW 0.020 -C1V plan-1 CAX 0.020 C1V plan-1 CAY 0.020 C1V plan-1 CAZ 0.020 C1V plan-1 HAN 0.020 -C1V plan-1 HAO 0.020 C1V plan-1 NAO 0.020 -C1V plan-1 OAB 0.020 -C1V plan-1 OAD 0.020 C1V plan-1 SAP 0.020 C1V plan-2 CAI 0.020 C1V plan-2 CAJ 0.020 @@ -264,6 +301,47 @@ C1V plan-3 HAG 0.020 C1V plan-3 HAH 0.020 C1V plan-3 HAM 0.020 C1V plan-3 OAC 0.020 +C1V plan-4 CAE 0.020 +C1V plan-4 CAT 0.020 +C1V plan-4 CAU 0.020 +C1V plan-4 CAW 0.020 +C1V plan-4 CAX 0.020 +C1V plan-4 CAY 0.020 +C1V plan-4 CAZ 0.020 +C1V plan-4 HAO 0.020 +C1V plan-4 NAO 0.020 +C1V plan-4 OAB 0.020 +C1V plan-4 OAD 0.020 +C1V plan-4 SAP 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +C1V ring-1 CAZ YES +C1V ring-1 CAY YES +C1V ring-1 SAP YES +C1V ring-1 CAN YES +C1V ring-1 CAW YES +C1V ring-2 CAS YES +C1V ring-2 CAL YES +C1V ring-2 CAJ YES +C1V ring-2 CAK YES +C1V ring-2 CAI YES +C1V ring-2 CAR YES +C1V ring-3 CAV YES +C1V ring-3 CAM YES +C1V ring-3 CAG YES +C1V ring-3 CAF YES +C1V ring-3 CAH YES +C1V ring-3 CAQ YES +C1V ring-4 CAT YES +C1V ring-4 CAZ YES +C1V ring-4 CAU YES +C1V ring-4 CAX YES +C1V ring-4 NAO YES +C1V ring-4 CAY YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -271,20 +349,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -C1V SMILES ACDLabs 12.01 N#CC4=C(O)c1c(scc1c3ccc(c2ccccc2O)cc3)NC4=O -C1V InChI InChI 1.03 InChI=1S/C20H12N2O3S/c21-9-14-18(24)17-15(10-26-20(17)22-19(14)25)12-7-5-11(6-8-12)13-3-1-2-4-16(13)23/h1-8,10,23H,(H2,22,24,25) -C1V InChIKey InChI 1.03 CTESJDQKVOEUOY-UHFFFAOYSA-N -C1V SMILES_CANONICAL CACTVS 3.385 Oc1ccccc1c2ccc(cc2)c3csc4NC(=O)C(=C(O)c34)C#N -C1V SMILES CACTVS 3.385 Oc1ccccc1c2ccc(cc2)c3csc4NC(=O)C(=C(O)c34)C#N -C1V SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1ccc(c(c1)c2ccc(cc2)c3csc4c3C(=C(C(=O)N4)C#N)O)O -C1V SMILES "OpenEye OEToolkits" 1.9.2 c1ccc(c(c1)c2ccc(cc2)c3csc4c3C(=C(C(=O)N4)C#N)O)O +C1V SMILES ACDLabs 12.01 "N#CC4=C(O)c1c(scc1c3ccc(c2ccccc2O)cc3)NC4=O" +C1V InChI InChI 1.03 "InChI=1S/C20H12N2O3S/c21-9-14-18(24)17-15(10-26-20(17)22-19(14)25)12-7-5-11(6-8-12)13-3-1-2-4-16(13)23/h1-8,10,23H,(H2,22,24,25)" +C1V InChIKey InChI 1.03 CTESJDQKVOEUOY-UHFFFAOYSA-N +C1V SMILES_CANONICAL CACTVS 3.385 "Oc1ccccc1c2ccc(cc2)c3csc4NC(=O)C(=C(O)c34)C#N" +C1V SMILES CACTVS 3.385 "Oc1ccccc1c2ccc(cc2)c3csc4NC(=O)C(=C(O)c34)C#N" +C1V SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)c2ccc(cc2)c3csc4c3C(=C(C(=O)N4)C#N)O)O" +C1V SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)c2ccc(cc2)c3csc4c3C(=C(C(=O)N4)C#N)O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -C1V acedrg 243 "dictionary generator" -C1V acedrg_database 11 "data source" -C1V rdkit 2017.03.2 "Chemoinformatics tool" -C1V refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +C1V acedrg 326 "dictionary generator" +C1V acedrg_database 12 "data source" +C1V rdkit 2023.03.3 "Chemoinformatics tool" +C1V servalcat 0.4.120 'optimization tool' diff --git a/c/C2H.cif b/c/C2H.cif index e23d5b9e1..31e1c7d27 100644 --- a/c/C2H.cif +++ b/c/C2H.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,36 +7,47 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -C2H C2H acetylene NON-POLYMER 4 2 . -# +C2H C2H acetylene NON-POLYMER 4 2 . + data_comp_C2H -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -C2H C C CSP 0 -14.718 0.650 59.260 -C2H C1 C CSP 0 -13.700 0.472 58.337 -C2H H2 H H 0 -14.965 1.518 59.581 -C2H H4 H H 0 -13.185 1.207 58.002 +C2H C C1 C CSP 0 -14.504 0.649 58.992 +C2H C1 C2 C CSP 0 -13.344 0.286 59.045 +C2H H2 H2 H H 0 -15.393 0.927 58.951 +C2H H4 H4 H H 0 -12.455 0.008 59.085 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +C2H C C(CH)(H) +C2H C1 C(CH)(H) +C2H H2 H(CC) +C2H H4 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -C2H C C1 TRIPLE n 1.386 0.0200 1.386 0.0200 -C2H C H2 SINGLE n 1.048 0.0100 0.958 0.0200 -C2H C1 H4 SINGLE n 1.048 0.0100 0.958 0.0200 +C2H C C1 TRIPLE n 1.217 0.0200 1.217 0.0200 +C2H C H2 SINGLE n 1.044 0.0220 0.932 0.0200 +C2H C1 H4 SINGLE n 1.044 0.0220 0.932 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -45,38 +55,29 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -C2H C1 C H2 121.953 3.00 -C2H C C1 H4 121.953 3.00 -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -C2H other_tor_1 H2 C C1 H4 180.000 10.0 1 +C2H C1 C H2 180.000 3.00 +C2H C C1 H4 180.000 3.00 + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -C2H SMILES ACDLabs 12.01 C#C -C2H InChI InChI 1.03 InChI=1S/C2H2/c1-2/h1-2H -C2H InChIKey InChI 1.03 HSFWRNGVRCDJHI-UHFFFAOYSA-N -C2H SMILES_CANONICAL CACTVS 3.385 C#C -C2H SMILES CACTVS 3.385 C#C -C2H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C#C -C2H SMILES "OpenEye OEToolkits" 2.0.6 C#C +C2H SMILES ACDLabs 12.01 "C#C" +C2H InChI InChI 1.03 InChI=1S/C2H2/c1-2/h1-2H +C2H InChIKey InChI 1.03 HSFWRNGVRCDJHI-UHFFFAOYSA-N +C2H SMILES_CANONICAL CACTVS 3.385 "C#C" +C2H SMILES CACTVS 3.385 "C#C" +C2H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C#C" +C2H SMILES "OpenEye OEToolkits" 2.0.6 "C#C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -C2H acedrg 243 "dictionary generator" -C2H acedrg_database 11 "data source" -C2H rdkit 2017.03.2 "Chemoinformatics tool" -C2H refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +C2H acedrg 326 "dictionary generator" +C2H acedrg_database 12 "data source" +C2H rdkit 2023.03.3 "Chemoinformatics tool" +C2H servalcat 0.4.120 'optimization tool' diff --git a/c/C2W.cif b/c/C2W.cif index 8a84f693f..b36eb81d3 100644 --- a/c/C2W.cif +++ b/c/C2W.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,152 +7,219 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -C2W C2W (3~{S})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-8-methoxy-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide NON-POLYMER 60 34 . -# +C2W C2W "(3~{S})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-8-methoxy-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide" NON-POLYMER 60 34 . + data_comp_C2W -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -C2W CL1 CL CL 0 -11.689 -0.434 -0.931 -C2W CBA C CR6 0 -11.479 -0.734 0.773 -C2W CD2 C CR16 0 -10.867 0.232 1.543 -C2W CG C CR6 0 -10.657 0.018 2.899 -C2W CB C CH2 0 -10.044 1.091 3.758 -C2W CD1 C CR16 0 -11.115 -1.162 3.466 -C2W CAI C CR16 0 -11.717 -2.144 2.696 -C2W CBD C CR6 0 -11.904 -1.944 1.330 -C2W OAW O O2 0 -12.546 -2.828 0.505 -C2W CAO C CH2 0 -13.940 -2.612 0.208 -C2W CAM C CH2 0 -14.770 -2.341 1.451 -C2W CAN C CH2 0 -16.061 -1.573 1.219 -C2W CAP C CH2 0 -15.932 -0.167 0.677 -C2W OAX O O2 0 -14.911 0.596 1.349 -C2W CBE C CR6 0 -14.901 1.963 1.251 -C2W CAJ C CR16 0 -15.596 2.661 0.260 -C2W CAH C CR16 0 -15.564 4.045 0.211 -C2W CBC C CR6 0 -14.821 4.760 1.139 -C2W OAV O O2 0 -14.771 6.134 1.119 -C2W CAA C CH3 0 -14.481 6.795 -0.112 -C2W CAL C CR16 0 -14.125 4.082 2.135 -C2W CBF C CR6 0 -14.140 2.687 2.202 -C2W CAY C C 0 -13.346 2.076 3.310 -C2W OAC O O 0 -13.884 1.262 4.061 -C2W N N NH1 0 -12.063 2.468 3.443 -C2W CA C CH1 0 -11.139 1.932 4.429 -C2W C C C 0 -10.503 3.058 5.246 -C2W O O O 0 -9.926 3.980 4.675 -C2W NAU N NH1 0 -10.641 2.992 6.582 -C2W CBH C CT 0 -10.216 4.026 7.472 -C2W CAF C CSP 0 -8.787 4.006 7.688 -C2W NAB N NSP 0 -7.659 3.941 7.897 -C2W CAQ C CH2 0 -11.127 4.460 8.582 -C2W CAR C CH2 0 -10.914 5.352 7.405 -C2W H1 H H 0 -10.582 1.032 1.148 -C2W H2 H H 0 -9.482 0.678 4.446 -C2W H3 H H 0 -9.481 1.671 3.205 -C2W H4 H H 0 -10.991 -1.310 4.389 -C2W H5 H H 0 -12.017 -2.938 3.097 -C2W H6 H H 0 -14.292 -3.406 -0.244 -C2W H7 H H 0 -14.025 -1.862 -0.412 -C2W H8 H H 0 -14.247 -1.843 2.100 -C2W H9 H H 0 -14.996 -3.202 1.862 -C2W H10 H H 0 -16.546 -1.529 2.070 -C2W H11 H H 0 -16.616 -2.090 0.598 -C2W H12 H H 0 -16.795 0.284 0.779 -C2W H13 H H 0 -15.728 -0.205 -0.279 -C2W H14 H H 0 -16.102 2.197 -0.379 -C2W H15 H H 0 -16.043 4.497 -0.462 -C2W H16 H H 0 -15.269 6.781 -0.679 -C2W H17 H H 0 -13.749 6.343 -0.562 -C2W H18 H H 0 -14.230 7.716 0.069 -C2W H19 H H 0 -13.621 4.566 2.766 -C2W H20 H H 0 -11.747 3.071 2.897 -C2W H21 H H 0 -11.635 1.345 5.046 -C2W H22 H H 0 -11.001 2.277 6.927 -C2W H23 H H 0 -11.990 4.003 8.661 -C2W H24 H H 0 -10.713 4.715 9.432 -C2W H25 H H 0 -11.645 5.443 6.760 -C2W H26 H H 0 -10.369 6.155 7.531 +C2W CL1 CL1 CL CL 0 -0.705 -2.235 3.909 +C2W CBA C1 C CR6 0 -0.849 -2.507 2.195 +C2W CD2 C2 C CR16 0 0.252 -2.339 1.390 +C2W CG C3 C CR6 0 0.161 -2.549 0.018 +C2W CB C4 C CH2 0 1.361 -2.342 -0.878 +C2W CD1 C5 C CR16 0 -1.074 -2.907 -0.509 +C2W CAI C6 C CR16 0 -2.187 -3.070 0.297 +C2W CBD C7 C CR6 0 -2.093 -2.855 1.668 +C2W OAW O1 O O 0 -3.107 -2.966 2.592 +C2W CAO C8 C CH2 0 -4.543 -2.957 2.396 +C2W CAM C9 C CH2 0 -5.062 -1.712 1.664 +C2W CAN C10 C CH2 0 -4.463 -0.337 1.972 +C2W CAP C11 C CH2 0 -4.289 0.627 0.803 +C2W OAX O2 O O 0 -2.938 0.575 0.275 +C2W CBE C12 C CR6 0 -1.861 1.350 0.625 +C2W CAJ C13 C CR16 0 -1.806 2.206 1.753 +C2W CAH C14 C CR16 0 -0.674 2.940 2.033 +C2W CBC C15 C CR6 0 0.435 2.867 1.198 +C2W OAV O3 O O 0 1.654 3.510 1.292 +C2W CAA C16 C CH3 0 1.975 4.360 2.398 +C2W CAL C17 C CR16 0 0.382 2.044 0.088 +C2W CBF C18 C CR6 0 -0.712 1.221 -0.194 +C2W CAY C19 C C 0 -0.685 0.403 -1.451 +C2W OAC O4 O O 0 -1.670 0.479 -2.188 +C2W N N1 N NH1 0 0.413 -0.254 -1.915 +C2W CA C20 C CH1 0 1.584 -0.842 -1.190 +C2W C C21 C C 0 2.870 -0.590 -1.993 +C2W O O5 O O 0 2.998 -1.110 -3.103 +C2W NAU N2 N NH1 0 3.809 0.213 -1.456 +C2W CBH C22 C CT 0 5.022 0.631 -2.106 +C2W CAF C23 C CSP 0 6.032 -0.385 -2.309 +C2W NAB N3 N NSP 0 6.831 -1.186 -2.469 +C2W CAQ C24 C CH2 0 4.934 1.700 -3.167 +C2W CAR C25 C CH2 0 5.533 2.028 -1.848 +C2W H1 H1 H H 0 1.067 -2.090 1.768 +C2W H2 H2 H H 0 1.231 -2.827 -1.718 +C2W H3 H3 H H 0 2.160 -2.699 -0.437 +C2W H4 H4 H H 0 -1.157 -3.043 -1.439 +C2W H5 H5 H H 0 -3.009 -3.311 -0.086 +C2W H6 H6 H H 0 -4.983 -3.018 3.273 +C2W H7 H7 H H 0 -4.798 -3.756 1.884 +C2W H8 H8 H H 0 -6.028 -1.654 1.836 +C2W H9 H9 H H 0 -4.961 -1.880 0.701 +C2W H10 H10 H H 0 -5.038 0.099 2.638 +C2W H11 H11 H H 0 -3.585 -0.459 2.393 +C2W H12 H12 H H 0 -4.493 1.541 1.100 +C2W H13 H13 H H 0 -4.924 0.402 0.086 +C2W H14 H14 H H 0 -2.543 2.268 2.334 +C2W H15 H15 H H 0 -0.667 3.502 2.789 +C2W H16 H16 H H 0 1.352 5.104 2.427 +C2W H17 H17 H H 0 2.879 4.698 2.293 +C2W H18 H18 H H 0 1.913 3.853 3.224 +C2W H19 H19 H H 0 1.143 1.986 -0.468 +C2W H20 H20 H H 0 0.423 -0.343 -2.789 +C2W H21 H21 H H 0 1.685 -0.400 -0.314 +C2W H22 H22 H H 0 3.703 0.504 -0.638 +C2W H23 H23 H H 0 4.046 2.059 -3.369 +C2W H24 H24 H H 0 5.535 1.619 -3.936 +C2W H25 H25 H H 0 6.504 2.149 -1.803 +C2W H26 H26 H H 0 5.015 2.588 -1.236 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +C2W CL1 Cl(C[6a]C[6a]2) +C2W CBA C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(Cl){1|C<3>,1|C<4>,1|H<1>} +C2W CD2 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|O<2>} +C2W CG C[6a](C[6a]C[6a]H)2(CCHH){1|Cl<1>,1|C<3>,1|H<1>} +C2W CB C(C[6a]C[6a]2)(CCHN)(H)2 +C2W CD1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +C2W CAI C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|Cl<1>,1|C<3>,1|C<4>} +C2W CBD C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +C2W OAW O(C[6a]C[6a]2)(CCHH) +C2W CAO C(OC[6a])(CCHH)(H)2 +C2W CAM C(CCHH)(CHHO)(H)2 +C2W CAN C(CCHH)(CHHO)(H)2 +C2W CAP C(OC[6a])(CCHH)(H)2 +C2W OAX O(C[6a]C[6a]2)(CCHH) +C2W CBE C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +C2W CAJ C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|O<2>,2|C<3>} +C2W CAH C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +C2W CBC C[6a](C[6a]C[6a]H)2(OC){1|H<1>,2|C<3>} +C2W OAV O(C[6a]C[6a]2)(CH3) +C2W CAA C(OC[6a])(H)3 +C2W CAL C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +C2W CBF C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CNO){1|C<3>,1|H<1>,1|O<2>} +C2W CAY C(C[6a]C[6a]2)(NCH)(O) +C2W OAC O(CC[6a]N) +C2W N N(CC[6a]O)(CCCH)(H) +C2W CA C(CC[6a]HH)(CNO)(NCH)(H) +C2W C C(NC[3]H)(CCHN)(O) +C2W O O(CCN) +C2W NAU N(C[3]C[3]2C)(CCO)(H) +C2W CBH C[3](C[3]C[3]HH)2(NCH)(CN) +C2W CAF C(C[3]C[3]2N)(N) +C2W NAB N(CC[3]) +C2W CAQ C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2 +C2W CAR C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2 +C2W H1 H(C[6a]C[6a]2) +C2W H2 H(CC[6a]CH) +C2W H3 H(CC[6a]CH) +C2W H4 H(C[6a]C[6a]2) +C2W H5 H(C[6a]C[6a]2) +C2W H6 H(CCHO) +C2W H7 H(CCHO) +C2W H8 H(CCCH) +C2W H9 H(CCCH) +C2W H10 H(CCCH) +C2W H11 H(CCCH) +C2W H12 H(CCHO) +C2W H13 H(CCHO) +C2W H14 H(C[6a]C[6a]2) +C2W H15 H(C[6a]C[6a]2) +C2W H16 H(CHHO) +C2W H17 H(CHHO) +C2W H18 H(CHHO) +C2W H19 H(C[6a]C[6a]2) +C2W H20 H(NCC) +C2W H21 H(CCCN) +C2W H22 H(NC[3]C) +C2W H23 H(C[3]C[3]2H) +C2W H24 H(C[3]C[3]2H) +C2W H25 H(C[3]C[3]2H) +C2W H26 H(C[3]C[3]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -C2W CL1 CBA SINGLE n 1.741 0.0126 1.741 0.0126 -C2W OAV CAA SINGLE n 1.424 0.0117 1.424 0.0117 -C2W OAW CAO SINGLE n 1.432 0.0101 1.432 0.0101 -C2W CAO CAM SINGLE n 1.506 0.0128 1.506 0.0128 -C2W CAJ CAH DOUBLE y 1.383 0.0100 1.383 0.0100 -C2W CAH CBC SINGLE y 1.386 0.0109 1.386 0.0109 -C2W CBD OAW SINGLE n 1.367 0.0103 1.367 0.0103 -C2W CBE CAJ SINGLE y 1.388 0.0100 1.388 0.0100 -C2W CBA CBD DOUBLE y 1.392 0.0100 1.392 0.0100 -C2W CBA CD2 SINGLE y 1.376 0.0100 1.376 0.0100 -C2W CBC OAV SINGLE n 1.372 0.0100 1.372 0.0100 -C2W CAN CAP SINGLE n 1.506 0.0128 1.506 0.0128 -C2W CAP OAX SINGLE n 1.432 0.0101 1.432 0.0101 -C2W CBC CAL DOUBLE y 1.388 0.0110 1.388 0.0110 -C2W CAI CBD SINGLE y 1.389 0.0100 1.389 0.0100 -C2W CAM CAN SINGLE n 1.518 0.0119 1.518 0.0119 -C2W CD2 CG DOUBLE y 1.385 0.0109 1.385 0.0109 -C2W OAX CBE SINGLE n 1.359 0.0100 1.359 0.0100 -C2W CBE CBF DOUBLE y 1.405 0.0100 1.405 0.0100 -C2W CAL CBF SINGLE y 1.388 0.0100 1.388 0.0100 -C2W CBF CAY SINGLE n 1.487 0.0100 1.487 0.0100 -C2W CD1 CAI DOUBLE y 1.385 0.0100 1.385 0.0100 -C2W CG CD1 SINGLE y 1.385 0.0110 1.385 0.0110 -C2W CG CB SINGLE n 1.508 0.0100 1.508 0.0100 -C2W CAY N SINGLE n 1.337 0.0101 1.337 0.0101 -C2W N CA SINGLE n 1.446 0.0106 1.446 0.0106 -C2W CAY OAC DOUBLE n 1.230 0.0114 1.230 0.0114 -C2W CB CA SINGLE n 1.532 0.0110 1.532 0.0110 -C2W CA C SINGLE n 1.525 0.0129 1.525 0.0129 -C2W C O DOUBLE n 1.227 0.0100 1.227 0.0100 -C2W C NAU SINGLE n 1.339 0.0100 1.339 0.0100 -C2W NAU CBH SINGLE n 1.427 0.0100 1.427 0.0100 -C2W CBH CAR SINGLE n 1.500 0.0124 1.500 0.0124 -C2W CBH CAF SINGLE n 1.445 0.0100 1.445 0.0100 -C2W CBH CAQ SINGLE n 1.500 0.0124 1.500 0.0124 -C2W CAQ CAR SINGLE n 1.490 0.0185 1.490 0.0185 -C2W CAF NAB TRIPLE n 1.149 0.0200 1.149 0.0200 -C2W CD2 H1 SINGLE n 1.082 0.0130 0.937 0.0118 -C2W CB H2 SINGLE n 1.089 0.0100 0.980 0.0164 -C2W CB H3 SINGLE n 1.089 0.0100 0.980 0.0164 -C2W CD1 H4 SINGLE n 1.082 0.0130 0.943 0.0173 -C2W CAI H5 SINGLE n 1.082 0.0130 0.939 0.0114 -C2W CAO H6 SINGLE n 1.089 0.0100 0.979 0.0131 -C2W CAO H7 SINGLE n 1.089 0.0100 0.979 0.0131 -C2W CAM H8 SINGLE n 1.089 0.0100 0.980 0.0166 -C2W CAM H9 SINGLE n 1.089 0.0100 0.980 0.0166 -C2W CAN H10 SINGLE n 1.089 0.0100 0.980 0.0166 -C2W CAN H11 SINGLE n 1.089 0.0100 0.980 0.0166 -C2W CAP H12 SINGLE n 1.089 0.0100 0.979 0.0131 -C2W CAP H13 SINGLE n 1.089 0.0100 0.979 0.0131 -C2W CAJ H14 SINGLE n 1.082 0.0130 0.940 0.0196 -C2W CAH H15 SINGLE n 1.082 0.0130 0.942 0.0174 -C2W CAA H16 SINGLE n 1.089 0.0100 0.971 0.0157 -C2W CAA H17 SINGLE n 1.089 0.0100 0.971 0.0157 -C2W CAA H18 SINGLE n 1.089 0.0100 0.971 0.0157 -C2W CAL H19 SINGLE n 1.082 0.0130 0.941 0.0168 -C2W N H20 SINGLE n 1.016 0.0100 0.872 0.0200 -C2W CA H21 SINGLE n 1.089 0.0100 0.988 0.0200 -C2W NAU H22 SINGLE n 1.016 0.0100 0.872 0.0200 -C2W CAQ H23 SINGLE n 1.089 0.0100 0.979 0.0136 -C2W CAQ H24 SINGLE n 1.089 0.0100 0.979 0.0136 -C2W CAR H25 SINGLE n 1.089 0.0100 0.979 0.0136 -C2W CAR H26 SINGLE n 1.089 0.0100 0.979 0.0136 +C2W CL1 CBA SINGLE n 1.741 0.0100 1.741 0.0100 +C2W OAV CAA SINGLE n 1.424 0.0142 1.424 0.0142 +C2W OAW CAO SINGLE n 1.439 0.0123 1.439 0.0123 +C2W CAO CAM SINGLE n 1.504 0.0190 1.504 0.0190 +C2W CAJ CAH DOUBLE y 1.381 0.0132 1.381 0.0132 +C2W CAH CBC SINGLE y 1.385 0.0121 1.385 0.0121 +C2W CBD OAW SINGLE n 1.369 0.0111 1.369 0.0111 +C2W CBE CAJ SINGLE y 1.394 0.0200 1.394 0.0200 +C2W CBA CBD DOUBLE y 1.396 0.0100 1.396 0.0100 +C2W CBA CD2 SINGLE y 1.376 0.0100 1.376 0.0100 +C2W CBC OAV SINGLE n 1.372 0.0108 1.372 0.0108 +C2W CAN CAP SINGLE n 1.504 0.0190 1.504 0.0190 +C2W CAP OAX SINGLE n 1.439 0.0123 1.439 0.0123 +C2W CBC CAL DOUBLE y 1.386 0.0167 1.386 0.0167 +C2W CAI CBD SINGLE y 1.386 0.0100 1.386 0.0100 +C2W CAM CAN SINGLE n 1.520 0.0114 1.520 0.0114 +C2W CD2 CG DOUBLE y 1.390 0.0100 1.390 0.0100 +C2W OAX CBE SINGLE n 1.362 0.0100 1.362 0.0100 +C2W CBE CBF DOUBLE y 1.409 0.0100 1.409 0.0100 +C2W CAL CBF SINGLE y 1.394 0.0100 1.394 0.0100 +C2W CBF CAY SINGLE n 1.488 0.0100 1.488 0.0100 +C2W CD1 CAI DOUBLE y 1.385 0.0100 1.385 0.0100 +C2W CG CD1 SINGLE y 1.390 0.0116 1.390 0.0116 +C2W CG CB SINGLE n 1.509 0.0100 1.509 0.0100 +C2W CAY N SINGLE n 1.336 0.0139 1.336 0.0139 +C2W N CA SINGLE n 1.464 0.0200 1.464 0.0200 +C2W CAY OAC DOUBLE n 1.230 0.0143 1.230 0.0143 +C2W CB CA SINGLE n 1.536 0.0156 1.536 0.0156 +C2W CA C SINGLE n 1.529 0.0113 1.529 0.0113 +C2W C O DOUBLE n 1.230 0.0100 1.230 0.0100 +C2W C NAU SINGLE n 1.339 0.0100 1.339 0.0100 +C2W NAU CBH SINGLE n 1.435 0.0100 1.435 0.0100 +C2W CBH CAR SINGLE n 1.507 0.0141 1.507 0.0141 +C2W CBH CAF SINGLE n 1.447 0.0100 1.447 0.0100 +C2W CBH CAQ SINGLE n 1.507 0.0141 1.507 0.0141 +C2W CAQ CAR SINGLE n 1.487 0.0200 1.487 0.0200 +C2W CAF NAB TRIPLE n 1.142 0.0100 1.142 0.0100 +C2W CD2 H1 SINGLE n 1.085 0.0150 0.932 0.0100 +C2W CB H2 SINGLE n 1.092 0.0100 0.979 0.0110 +C2W CB H3 SINGLE n 1.092 0.0100 0.979 0.0110 +C2W CD1 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +C2W CAI H5 SINGLE n 1.085 0.0150 0.939 0.0133 +C2W CAO H6 SINGLE n 1.092 0.0100 0.983 0.0200 +C2W CAO H7 SINGLE n 1.092 0.0100 0.983 0.0200 +C2W CAM H8 SINGLE n 1.092 0.0100 0.982 0.0161 +C2W CAM H9 SINGLE n 1.092 0.0100 0.982 0.0161 +C2W CAN H10 SINGLE n 1.092 0.0100 0.982 0.0161 +C2W CAN H11 SINGLE n 1.092 0.0100 0.982 0.0161 +C2W CAP H12 SINGLE n 1.092 0.0100 0.983 0.0200 +C2W CAP H13 SINGLE n 1.092 0.0100 0.983 0.0200 +C2W CAJ H14 SINGLE n 1.085 0.0150 0.941 0.0192 +C2W CAH H15 SINGLE n 1.085 0.0150 0.943 0.0190 +C2W CAA H16 SINGLE n 1.092 0.0100 0.971 0.0159 +C2W CAA H17 SINGLE n 1.092 0.0100 0.971 0.0159 +C2W CAA H18 SINGLE n 1.092 0.0100 0.971 0.0159 +C2W CAL H19 SINGLE n 1.085 0.0150 0.945 0.0135 +C2W N H20 SINGLE n 1.013 0.0120 0.876 0.0200 +C2W CA H21 SINGLE n 1.092 0.0100 0.991 0.0200 +C2W NAU H22 SINGLE n 1.013 0.0120 0.871 0.0200 +C2W CAQ H23 SINGLE n 1.092 0.0100 0.979 0.0194 +C2W CAQ H24 SINGLE n 1.092 0.0100 0.979 0.0194 +C2W CAR H25 SINGLE n 1.092 0.0100 0.979 0.0194 +C2W CAR H26 SINGLE n 1.092 0.0100 0.979 0.0194 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -161,118 +227,119 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -C2W CL1 CBA CBD 118.927 1.50 -C2W CL1 CBA CD2 119.485 1.50 -C2W CBD CBA CD2 121.587 1.50 -C2W CBA CD2 CG 119.962 1.50 -C2W CBA CD2 H1 120.047 1.50 -C2W CG CD2 H1 119.992 1.50 -C2W CD2 CG CD1 118.210 1.50 -C2W CD2 CG CB 120.811 1.50 -C2W CD1 CG CB 120.970 1.50 -C2W CG CB CA 113.550 1.83 -C2W CG CB H2 108.862 1.50 -C2W CG CB H3 108.862 1.50 -C2W CA CB H2 108.810 1.50 -C2W CA CB H3 108.810 1.50 -C2W H2 CB H3 107.782 1.50 -C2W CAI CD1 CG 121.641 1.50 -C2W CAI CD1 H4 119.126 1.50 -C2W CG CD1 H4 119.233 1.50 -C2W CBD CAI CD1 120.124 1.50 -C2W CBD CAI H5 119.771 1.50 -C2W CD1 CAI H5 120.105 1.50 -C2W OAW CBD CBA 116.360 1.50 -C2W OAW CBD CAI 125.154 1.50 -C2W CBA CBD CAI 118.486 1.50 -C2W CAO OAW CBD 117.464 1.77 -C2W OAW CAO CAM 107.985 2.03 -C2W OAW CAO H6 109.943 1.50 -C2W OAW CAO H7 109.943 1.50 -C2W CAM CAO H6 110.162 1.50 -C2W CAM CAO H7 110.162 1.50 -C2W H6 CAO H7 108.474 1.50 -C2W CAO CAM CAN 113.864 1.85 -C2W CAO CAM H8 108.916 1.50 -C2W CAO CAM H9 108.916 1.50 -C2W CAN CAM H8 108.920 1.50 -C2W CAN CAM H9 108.920 1.50 -C2W H8 CAM H9 107.788 1.50 -C2W CAP CAN CAM 113.864 1.85 -C2W CAP CAN H10 108.916 1.50 -C2W CAP CAN H11 108.916 1.50 -C2W CAM CAN H10 108.920 1.50 -C2W CAM CAN H11 108.920 1.50 -C2W H10 CAN H11 107.788 1.50 -C2W CAN CAP OAX 107.985 2.03 -C2W CAN CAP H12 110.162 1.50 -C2W CAN CAP H13 110.162 1.50 -C2W OAX CAP H12 109.943 1.50 -C2W OAX CAP H13 109.943 1.50 -C2W H12 CAP H13 108.474 1.50 -C2W CAP OAX CBE 118.290 1.50 -C2W CAJ CBE OAX 122.846 1.50 -C2W CAJ CBE CBF 120.243 1.50 -C2W OAX CBE CBF 116.911 1.50 -C2W CAH CAJ CBE 120.316 1.50 -C2W CAH CAJ H14 119.750 1.50 -C2W CBE CAJ H14 119.934 1.50 -C2W CAJ CAH CBC 120.289 1.50 -C2W CAJ CAH H15 119.762 1.50 -C2W CBC CAH H15 119.949 1.50 -C2W CAH CBC OAV 119.848 3.00 -C2W CAH CBC CAL 120.183 1.50 -C2W OAV CBC CAL 119.970 3.00 -C2W CAA OAV CBC 117.529 1.50 -C2W OAV CAA H16 109.428 1.50 -C2W OAV CAA H17 109.428 1.50 -C2W OAV CAA H18 109.428 1.50 -C2W H16 CAA H17 109.509 1.50 -C2W H16 CAA H18 109.509 1.50 -C2W H17 CAA H18 109.509 1.50 -C2W CBC CAL CBF 120.240 1.50 -C2W CBC CAL H19 120.457 1.50 -C2W CBF CAL H19 119.303 1.50 -C2W CBE CBF CAL 118.730 1.50 -C2W CBE CBF CAY 123.539 1.50 -C2W CAL CBF CAY 117.731 2.89 -C2W CBF CAY N 117.026 1.50 -C2W CBF CAY OAC 120.321 1.50 -C2W N CAY OAC 122.654 1.50 -C2W CAY N CA 121.852 1.50 -C2W CAY N H20 119.360 1.94 -C2W CA N H20 118.788 1.91 -C2W N CA CB 111.151 1.50 -C2W N CA C 111.445 2.83 -C2W N CA H21 108.209 1.50 -C2W CB CA C 109.509 2.71 -C2W CB CA H21 108.341 1.50 -C2W C CA H21 108.109 1.50 -C2W CA C O 121.141 1.62 -C2W CA C NAU 116.026 2.03 -C2W O C NAU 122.833 1.50 -C2W C NAU CBH 121.900 2.85 -C2W C NAU H22 118.788 1.89 -C2W CBH NAU H22 119.313 1.50 -C2W NAU CBH CAR 118.171 2.10 -C2W NAU CBH CAF 109.471 3.00 -C2W NAU CBH CAQ 118.171 2.10 -C2W CAR CBH CAF 118.441 1.96 -C2W CAR CBH CAQ 60.077 2.22 -C2W CAF CBH CAQ 118.441 1.96 -C2W CBH CAF NAB 176.886 1.93 -C2W CBH CAQ CAR 60.323 1.50 -C2W CBH CAQ H23 117.226 2.04 -C2W CBH CAQ H24 117.226 2.04 -C2W CAR CAQ H23 117.823 1.50 -C2W CAR CAQ H24 117.823 1.50 -C2W H23 CAQ H24 114.868 1.50 -C2W CBH CAR CAQ 60.323 1.50 -C2W CBH CAR H25 117.226 2.04 -C2W CBH CAR H26 117.226 2.04 -C2W CAQ CAR H25 117.823 1.50 -C2W CAQ CAR H26 117.823 1.50 -C2W H25 CAR H26 114.868 1.50 +C2W CL1 CBA CBD 119.102 1.50 +C2W CL1 CBA CD2 119.583 1.50 +C2W CBD CBA CD2 121.315 1.50 +C2W CBA CD2 CG 120.444 1.50 +C2W CBA CD2 H1 119.668 1.50 +C2W CG CD2 H1 119.888 1.50 +C2W CD2 CG CD1 118.390 1.50 +C2W CD2 CG CB 120.473 1.50 +C2W CD1 CG CB 121.137 1.50 +C2W CG CB CA 113.470 3.00 +C2W CG CB H2 108.859 1.50 +C2W CG CB H3 108.859 1.50 +C2W CA CB H2 108.697 1.50 +C2W CA CB H3 108.697 1.50 +C2W H2 CB H3 107.843 2.16 +C2W CAI CD1 CG 121.511 1.50 +C2W CAI CD1 H4 119.184 1.50 +C2W CG CD1 H4 119.305 1.50 +C2W CBD CAI CD1 119.936 1.50 +C2W CBD CAI H5 119.880 1.50 +C2W CD1 CAI H5 120.184 1.50 +C2W OAW CBD CBA 116.455 1.50 +C2W OAW CBD CAI 125.141 1.50 +C2W CBA CBD CAI 118.404 1.50 +C2W CAO OAW CBD 117.354 3.00 +C2W OAW CAO CAM 108.096 3.00 +C2W OAW CAO H6 109.949 1.50 +C2W OAW CAO H7 109.949 1.50 +C2W CAM CAO H6 110.112 1.50 +C2W CAM CAO H7 110.112 1.50 +C2W H6 CAO H7 108.429 1.50 +C2W CAO CAM CAN 113.949 3.00 +C2W CAO CAM H8 108.920 1.50 +C2W CAO CAM H9 108.920 1.50 +C2W CAN CAM H8 108.859 1.50 +C2W CAN CAM H9 108.859 1.50 +C2W H8 CAM H9 107.780 1.50 +C2W CAP CAN CAM 113.949 3.00 +C2W CAP CAN H10 108.920 1.50 +C2W CAP CAN H11 108.920 1.50 +C2W CAM CAN H10 108.859 1.50 +C2W CAM CAN H11 108.859 1.50 +C2W H10 CAN H11 107.780 1.50 +C2W CAN CAP OAX 108.096 3.00 +C2W CAN CAP H12 110.112 1.50 +C2W CAN CAP H13 110.112 1.50 +C2W OAX CAP H12 109.949 1.50 +C2W OAX CAP H13 109.949 1.50 +C2W H12 CAP H13 108.429 1.50 +C2W CAP OAX CBE 118.109 2.33 +C2W CAJ CBE OAX 122.920 2.58 +C2W CAJ CBE CBF 120.051 1.50 +C2W OAX CBE CBF 117.029 1.50 +C2W CAH CAJ CBE 120.158 1.50 +C2W CAH CAJ H14 119.831 1.50 +C2W CBE CAJ H14 120.011 1.50 +C2W CAJ CAH CBC 120.223 1.50 +C2W CAJ CAH H15 119.793 1.50 +C2W CBC CAH H15 119.984 1.50 +C2W CAH CBC OAV 119.761 3.00 +C2W CAH CBC CAL 119.868 1.50 +C2W OAV CBC CAL 120.371 3.00 +C2W CAA OAV CBC 117.513 1.50 +C2W OAV CAA H16 109.437 1.50 +C2W OAV CAA H17 109.437 1.50 +C2W OAV CAA H18 109.437 1.50 +C2W H16 CAA H17 109.501 1.55 +C2W H16 CAA H18 109.501 1.55 +C2W H17 CAA H18 109.501 1.55 +C2W CBC CAL CBF 121.461 1.50 +C2W CBC CAL H19 119.696 1.50 +C2W CBF CAL H19 118.843 1.50 +C2W CBE CBF CAL 118.239 1.50 +C2W CBE CBF CAY 123.778 2.56 +C2W CAL CBF CAY 117.983 3.00 +C2W CBF CAY N 118.340 2.25 +C2W CBF CAY OAC 119.804 1.50 +C2W N CAY OAC 121.856 1.57 +C2W CAY N CA 121.544 3.00 +C2W CAY N H20 120.712 3.00 +C2W CA N H20 117.744 1.50 +C2W N CA CB 109.364 3.00 +C2W N CA C 111.290 3.00 +C2W N CA H21 109.850 1.50 +C2W CB CA C 109.261 3.00 +C2W CB CA H21 108.342 2.27 +C2W C CA H21 108.193 1.61 +C2W CA C O 120.729 1.97 +C2W CA C NAU 116.530 2.83 +C2W O C NAU 122.741 1.50 +C2W C NAU CBH 122.552 3.00 +C2W C NAU H22 118.908 1.50 +C2W CBH NAU H22 118.540 3.00 +C2W NAU CBH CAR 117.852 3.00 +C2W NAU CBH CAF 117.419 3.00 +C2W NAU CBH CAQ 117.852 3.00 +C2W CAR CBH CAF 116.686 2.77 +C2W CAR CBH CAQ 59.110 2.02 +C2W CAF CBH CAQ 116.686 2.77 +C2W CBH CAF NAB 180.000 3.00 +C2W CBH CAQ CAR 60.445 1.50 +C2W CBH CAQ H23 116.535 3.00 +C2W CBH CAQ H24 116.535 3.00 +C2W CAR CAQ H23 117.732 1.50 +C2W CAR CAQ H24 117.732 1.50 +C2W H23 CAQ H24 114.841 1.50 +C2W CBH CAR CAQ 60.445 1.50 +C2W CBH CAR H25 116.535 3.00 +C2W CBH CAR H26 116.535 3.00 +C2W CAQ CAR H25 117.732 1.50 +C2W CAQ CAR H26 117.732 1.50 +C2W H25 CAR H26 114.841 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -283,37 +350,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -C2W sp3_sp3_47 CAO CAM CAN CAP 180.000 10.0 3 -C2W sp3_sp3_37 CAM CAN CAP H13 60.000 10.0 3 -C2W sp3_sp3_46 H13 CAP OAX CBE 60.000 10.0 3 -C2W const_45 CAJ CBE CBF CAL 0.000 10.0 2 -C2W const_sp2_sp2_2 CAH CAJ CBE OAX 180.000 5.0 2 -C2W sp2_sp2_8 N CAY CBF CAL 0.000 5.0 2 -C2W const_sp2_sp2_5 CBC CAH CAJ CBE 0.000 5.0 2 -C2W const_10 CAJ CAH CBC OAV 180.000 10.0 2 -C2W sp3_sp3_35 CAM CAN CAP OAX 180.000 10.0 3 -C2W const_14 CBF CAL CBC OAV 180.000 10.0 2 -C2W sp3_sp3_22 H18 CAA OAV CBC 180.000 10.0 3 -C2W sp2_sp2_3 CAH CBC OAV CAA 180.000 5.0 2 -C2W const_24 CL1 CBA CBD OAW 0.000 10.0 2 -C2W const_18 CBC CAL CBF CAY 180.000 10.0 2 -C2W sp2_sp2_9 OAC CAY CBF CBE 0.000 5.0 2 -C2W sp2_sp3_7 CAY N CA CB 0.000 10.0 6 -C2W sp2_sp3_9 CAY N CA H21 -120.000 10.0 6 -C2W sp2_sp3_15 O C CA H21 -120.000 10.0 6 -C2W sp2_sp2_17 O C NAU CBH 0.000 5.0 2 -C2W sp2_sp3_22 H22 NAU CBH CAR 180.000 10.0 6 -C2W sp3_sp3_68 H23 CAQ CBH NAU 60.000 10.0 3 -C2W sp3_sp3_2 CAQ CAR CBH NAU 180.000 10.0 3 -C2W const_38 CBA CD2 CG CB 180.000 10.0 2 -C2W sp2_sp3_4 CD1 CG CB H2 -30.000 10.0 6 -C2W const_34 CAI CD1 CG CB 180.000 10.0 2 -C2W sp3_sp3_58 N CA CB H3 60.000 10.0 3 -C2W const_29 CBD CAI CD1 CG 0.000 10.0 2 -C2W const_26 CD1 CAI CBD OAW 180.000 10.0 2 -C2W const_41 CBD CBA CD2 CG 0.000 10.0 2 -C2W sp3_sp3_25 H7 CAO OAW CBD 60.000 10.0 3 -C2W sp3_sp3_28 CAN CAM CAO H7 60.000 10.0 3 +C2W sp3_sp3_1 CAO CAM CAN CAP 180.000 10.0 3 +C2W sp3_sp3_2 CAM CAN CAP OAX 180.000 10.0 3 +C2W sp2_sp3_1 CAN CAP OAX CBE 180.000 20.0 3 +C2W sp2_sp2_1 CAJ CBE OAX CAP 180.000 5.0 2 +C2W const_0 CAH CAJ CBE OAX 180.000 0.0 1 +C2W const_1 OAX CBE CBF CAY 0.000 0.0 1 +C2W const_2 CBC CAH CAJ CBE 0.000 0.0 1 +C2W const_3 CAJ CAH CBC OAV 180.000 0.0 1 +C2W sp2_sp2_2 CAH CBC OAV CAA 180.000 5.0 2 +C2W const_4 CBF CAL CBC OAV 180.000 0.0 1 +C2W sp2_sp3_2 H16 CAA OAV CBC -60.000 20.0 3 +C2W const_5 CL1 CBA CD2 CG 180.000 0.0 1 +C2W const_6 CL1 CBA CBD OAW 0.000 0.0 1 +C2W const_7 CBC CAL CBF CAY 180.000 0.0 1 +C2W sp2_sp2_3 N CAY CBF CBE 180.000 5.0 2 +C2W sp2_sp2_4 OAC CAY N CA 0.000 5.0 2 +C2W sp2_sp3_3 CAY N CA CB 0.000 20.0 6 +C2W sp2_sp3_4 O C CA N 0.000 20.0 6 +C2W sp2_sp2_5 CA C NAU CBH 180.000 5.0 2 +C2W sp2_sp3_5 C NAU CBH CAF 120.000 20.0 6 +C2W sp3_sp3_3 CAR CAQ CBH NAU 180.000 10.0 3 +C2W sp3_sp3_4 CAQ CAR CBH NAU 180.000 10.0 3 +C2W const_8 CBA CD2 CG CB 180.000 0.0 1 +C2W sp2_sp3_6 CD2 CG CB CA -90.000 20.0 6 +C2W const_9 CAI CD1 CG CB 180.000 0.0 1 +C2W sp3_sp3_5 N CA CB CG 180.000 10.0 3 +C2W const_10 CBD CAI CD1 CG 0.000 0.0 1 +C2W const_11 CD1 CAI CBD OAW 180.000 0.0 1 +C2W sp2_sp2_6 CBA CBD OAW CAO 180.000 5.0 2 +C2W sp2_sp3_7 CAM CAO OAW CBD 180.000 20.0 3 +C2W sp3_sp3_6 CAN CAM CAO OAW 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -322,71 +390,95 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -C2W chir_1 CA N C CB positive -C2W chir_2 CBH NAU CAF CAR both +C2W chir_1 CA N C CB positive +C2W chir_2 CBH NAU CAF CAR both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -C2W plan-1 CAH 0.020 -C2W plan-1 CAJ 0.020 -C2W plan-1 CAL 0.020 -C2W plan-1 CAY 0.020 -C2W plan-1 CBC 0.020 -C2W plan-1 CBE 0.020 -C2W plan-1 CBF 0.020 -C2W plan-1 H14 0.020 -C2W plan-1 H15 0.020 -C2W plan-1 H19 0.020 -C2W plan-1 OAV 0.020 -C2W plan-1 OAX 0.020 -C2W plan-2 CAI 0.020 -C2W plan-2 CB 0.020 -C2W plan-2 CBA 0.020 -C2W plan-2 CBD 0.020 -C2W plan-2 CD1 0.020 -C2W plan-2 CD2 0.020 -C2W plan-2 CG 0.020 -C2W plan-2 CL1 0.020 -C2W plan-2 H1 0.020 -C2W plan-2 H4 0.020 -C2W plan-2 H5 0.020 -C2W plan-2 OAW 0.020 -C2W plan-3 CAY 0.020 -C2W plan-3 CBF 0.020 -C2W plan-3 N 0.020 -C2W plan-3 OAC 0.020 -C2W plan-4 CA 0.020 -C2W plan-4 CAY 0.020 -C2W plan-4 H20 0.020 -C2W plan-4 N 0.020 -C2W plan-5 C 0.020 -C2W plan-5 CA 0.020 -C2W plan-5 NAU 0.020 -C2W plan-5 O 0.020 -C2W plan-6 C 0.020 -C2W plan-6 CBH 0.020 -C2W plan-6 H22 0.020 -C2W plan-6 NAU 0.020 +C2W plan-1 CAH 0.020 +C2W plan-1 CAJ 0.020 +C2W plan-1 CAL 0.020 +C2W plan-1 CAY 0.020 +C2W plan-1 CBC 0.020 +C2W plan-1 CBE 0.020 +C2W plan-1 CBF 0.020 +C2W plan-1 H14 0.020 +C2W plan-1 H15 0.020 +C2W plan-1 H19 0.020 +C2W plan-1 OAV 0.020 +C2W plan-1 OAX 0.020 +C2W plan-2 CAI 0.020 +C2W plan-2 CB 0.020 +C2W plan-2 CBA 0.020 +C2W plan-2 CBD 0.020 +C2W plan-2 CD1 0.020 +C2W plan-2 CD2 0.020 +C2W plan-2 CG 0.020 +C2W plan-2 CL1 0.020 +C2W plan-2 H1 0.020 +C2W plan-2 H4 0.020 +C2W plan-2 H5 0.020 +C2W plan-2 OAW 0.020 +C2W plan-3 CAY 0.020 +C2W plan-3 CBF 0.020 +C2W plan-3 N 0.020 +C2W plan-3 OAC 0.020 +C2W plan-4 CA 0.020 +C2W plan-4 CAY 0.020 +C2W plan-4 H20 0.020 +C2W plan-4 N 0.020 +C2W plan-5 C 0.020 +C2W plan-5 CA 0.020 +C2W plan-5 NAU 0.020 +C2W plan-5 O 0.020 +C2W plan-6 C 0.020 +C2W plan-6 CBH 0.020 +C2W plan-6 H22 0.020 +C2W plan-6 NAU 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +C2W ring-1 CBE YES +C2W ring-1 CAJ YES +C2W ring-1 CAH YES +C2W ring-1 CBC YES +C2W ring-1 CAL YES +C2W ring-1 CBF YES +C2W ring-2 CBA YES +C2W ring-2 CD2 YES +C2W ring-2 CG YES +C2W ring-2 CD1 YES +C2W ring-2 CAI YES +C2W ring-2 CBD YES +C2W ring-3 CBH NO +C2W ring-3 CAQ NO +C2W ring-3 CAR NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -C2W InChI InChI 1.03 InChI=1S/C25H26ClN3O5/c1-32-17-5-7-21-18(14-17)23(30)28-20(24(31)29-25(15-27)8-9-25)13-16-4-6-22(19(26)12-16)34-11-3-2-10-33-21/h4-7,12,14,20H,2-3,8-11,13H2,1H3,(H,28,30)(H,29,31)/t20-/m0/s1 -C2W InChIKey InChI 1.03 QAEMDWMOUWWGNG-FQEVSTJZSA-N -C2W SMILES_CANONICAL CACTVS 3.385 COc1ccc2OCCCCOc3ccc(C[C@H](NC(=O)c2c1)C(=O)NC4(CC4)C#N)cc3Cl -C2W SMILES CACTVS 3.385 COc1ccc2OCCCCOc3ccc(C[CH](NC(=O)c2c1)C(=O)NC4(CC4)C#N)cc3Cl -C2W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 COc1ccc2c(c1)C(=O)N[C@@H](Cc3ccc(c(c3)Cl)OCCCCO2)C(=O)NC4(CC4)C#N -C2W SMILES "OpenEye OEToolkits" 2.0.6 COc1ccc2c(c1)C(=O)NC(Cc3ccc(c(c3)Cl)OCCCCO2)C(=O)NC4(CC4)C#N +C2W InChI InChI 1.03 "InChI=1S/C25H26ClN3O5/c1-32-17-5-7-21-18(14-17)23(30)28-20(24(31)29-25(15-27)8-9-25)13-16-4-6-22(19(26)12-16)34-11-3-2-10-33-21/h4-7,12,14,20H,2-3,8-11,13H2,1H3,(H,28,30)(H,29,31)/t20-/m0/s1" +C2W InChIKey InChI 1.03 QAEMDWMOUWWGNG-FQEVSTJZSA-N +C2W SMILES_CANONICAL CACTVS 3.385 "COc1ccc2OCCCCOc3ccc(C[C@H](NC(=O)c2c1)C(=O)NC4(CC4)C#N)cc3Cl" +C2W SMILES CACTVS 3.385 "COc1ccc2OCCCCOc3ccc(C[CH](NC(=O)c2c1)C(=O)NC4(CC4)C#N)cc3Cl" +C2W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc2c(c1)C(=O)N[C@@H](Cc3ccc(c(c3)Cl)OCCCCO2)C(=O)NC4(CC4)C#N" +C2W SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc2c(c1)C(=O)NC(Cc3ccc(c(c3)Cl)OCCCCO2)C(=O)NC4(CC4)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -C2W acedrg 243 "dictionary generator" -C2W acedrg_database 11 "data source" -C2W rdkit 2017.03.2 "Chemoinformatics tool" -C2W refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +C2W acedrg 326 "dictionary generator" +C2W acedrg_database 12 "data source" +C2W rdkit 2023.03.3 "Chemoinformatics tool" +C2W servalcat 0.4.120 'optimization tool' diff --git a/c/C3E.cif b/c/C3E.cif index df0c46e75..e17227787 100644 --- a/c/C3E.cif +++ b/c/C3E.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,140 +7,201 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -C3E C3E (3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide NON-POLYMER 54 32 . -# +C3E C3E "(3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide" NON-POLYMER 54 32 . + data_comp_C3E -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -C3E CL1 CL CL 0 -10.235 0.543 1.715 -C3E CAZ C CR6 0 -10.553 2.086 0.972 -C3E CD2 C CR16 0 -10.190 2.285 -0.345 -C3E CG C CR6 0 -10.425 3.510 -0.960 -C3E CB C CH2 0 -10.049 3.742 -2.403 -C3E CD1 C CR16 0 -11.044 4.511 -0.222 -C3E CAM C CR16 0 -11.410 4.317 1.102 -C3E CBB C CR6 0 -11.164 3.094 1.721 -C3E OAV O O2 0 -11.491 2.789 3.012 -C3E CAO C CH2 0 -12.850 2.991 3.441 -C3E CAF C C1 0 -13.785 2.286 2.525 -C3E CAG C C1 0 -14.613 2.845 1.672 -C3E CAP C CH2 0 -15.508 2.140 0.720 -C3E OAW O O2 0 -15.301 2.688 -0.595 -C3E CBC C CR6 0 -15.400 1.889 -1.720 -C3E CAJ C CR16 0 -16.292 0.821 -1.826 -C3E CAH C CR16 0 -16.341 0.071 -2.983 -C3E CAI C CR16 0 -15.525 0.371 -4.054 -C3E CAK C CR16 0 -14.650 1.429 -3.969 -C3E CBD C CR6 0 -14.561 2.210 -2.810 -C3E CAX C C 0 -13.580 3.340 -2.820 -C3E OAB O O 0 -13.973 4.483 -2.584 -C3E N N NH1 0 -12.300 3.040 -3.098 -C3E CA C CH1 0 -11.261 4.035 -3.295 -C3E C C C 0 -10.821 4.088 -4.759 -C3E O O O 0 -10.481 3.057 -5.334 -C3E NAU N NH1 0 -10.827 5.293 -5.357 -C3E CBF C CT 0 -10.414 5.510 -6.709 -C3E CAE C CSP 0 -8.975 5.493 -6.844 -C3E NAA N NSP 0 -7.832 5.542 -6.952 -C3E CAQ C CH2 0 -11.229 6.415 -7.584 -C3E CAR C CH2 0 -11.246 4.943 -7.820 -C3E H1 H H 0 -9.779 1.593 -0.824 -C3E H2 H H 0 -9.428 4.498 -2.452 -C3E H3 H H 0 -9.586 2.949 -2.746 -C3E H4 H H 0 -11.214 5.345 -0.628 -C3E H5 H H 0 -11.823 5.009 1.584 -C3E H6 H H 0 -13.055 3.948 3.448 -C3E H7 H H 0 -12.962 2.649 4.351 -C3E H8 H H 0 -13.767 1.342 2.553 -C3E H9 H H 0 -14.650 3.790 1.662 -C3E H10 H H 0 -16.442 2.261 0.989 -C3E H11 H H 0 -15.305 1.182 0.729 -C3E H12 H H 0 -16.854 0.601 -1.105 -C3E H13 H H 0 -16.943 -0.653 -3.041 -C3E H14 H H 0 -15.567 -0.145 -4.842 -C3E H15 H H 0 -14.092 1.629 -4.701 -C3E H16 H H 0 -12.065 2.200 -3.154 -C3E H17 H H 0 -11.613 4.921 -3.042 -C3E H18 H H 0 -11.096 5.982 -4.895 -C3E H19 H H 0 -12.027 6.825 -7.191 -C3E H20 H H 0 -10.748 6.977 -8.225 -C3E H21 H H 0 -12.052 4.447 -7.572 -C3E H22 H H 0 -10.773 4.599 -8.606 +C3E CL1 CL1 CL CL 0 -10.222 0.536 1.258 +C3E CAZ C1 C CR6 0 -10.628 2.128 0.682 +C3E CD2 C2 C CR16 0 -10.273 2.494 -0.596 +C3E CG C3 C CR6 0 -10.592 3.758 -1.081 +C3E CB C4 C CH2 0 -10.209 4.166 -2.486 +C3E CD1 C5 C CR16 0 -11.301 4.617 -0.250 +C3E CAM C6 C CR16 0 -11.679 4.244 1.028 +C3E CBB C7 C CR6 0 -11.373 2.974 1.505 +C3E OAV O1 O O 0 -11.672 2.471 2.744 +C3E CAO C8 C CH2 0 -12.844 2.793 3.537 +C3E CAF C9 C C1 0 -14.030 2.219 2.827 +C3E CAG C10 C C1 0 -14.788 2.837 1.932 +C3E CAP C11 C CH2 0 -15.690 2.199 0.930 +C3E OAW O2 O O 0 -15.118 2.467 -0.378 +C3E CBC C12 C CR6 0 -15.299 1.647 -1.484 +C3E CAJ C13 C CR16 0 -16.161 0.515 -1.563 +C3E CAH C14 C CR16 0 -16.219 -0.233 -2.713 +C3E CAI C15 C CR16 0 -15.433 0.080 -3.788 +C3E CAK C16 C CR16 0 -14.583 1.154 -3.727 +C3E CBD C17 C CR6 0 -14.438 1.937 -2.572 +C3E CAX C18 C C 0 -13.514 3.123 -2.615 +C3E OAB O3 O O 0 -13.898 4.175 -2.094 +C3E N N1 N NH1 0 -12.336 3.064 -3.289 +C3E CA C19 C CH1 0 -11.389 4.203 -3.492 +C3E C C20 C C 0 -10.827 4.225 -4.920 +C3E O O4 O O 0 -10.540 3.158 -5.465 +C3E NAU N2 N NH1 0 -10.659 5.417 -5.525 +C3E CBF C21 C CT 0 -10.119 5.605 -6.845 +C3E CAE C22 C CSP 0 -8.715 5.299 -7.012 +C3E NAA N3 N NSP 0 -7.606 5.059 -7.144 +C3E CAQ C23 C CH2 0 -10.649 6.735 -7.694 +C3E CAR C24 C CH2 0 -11.008 5.335 -8.035 +C3E H1 H1 H H 0 -9.798 1.897 -1.131 +C3E H2 H2 H H 0 -9.798 5.054 -2.456 +C3E H3 H3 H H 0 -9.528 3.547 -2.823 +C3E H4 H4 H H 0 -11.540 5.473 -0.568 +C3E H5 H5 H H 0 -12.163 4.844 1.563 +C3E H6 H6 H H 0 -12.765 2.397 4.428 +C3E H7 H7 H H 0 -12.940 3.763 3.630 +C3E H8 H8 H H 0 -14.256 1.342 3.044 +C3E H9 H9 H H 0 -14.763 3.769 1.929 +C3E H10 H10 H H 0 -15.740 1.236 1.098 +C3E H11 H11 H H 0 -16.589 2.581 0.993 +C3E H12 H12 H H 0 -16.711 0.285 -0.837 +C3E H13 H13 H H 0 -16.807 -0.971 -2.759 +C3E H14 H14 H H 0 -15.479 -0.440 -4.573 +C3E H15 H15 H H 0 -14.049 1.351 -4.476 +C3E H16 H16 H H 0 -12.081 2.292 -3.611 +C3E H17 H17 H H 0 -11.865 5.058 -3.343 +C3E H18 H18 H H 0 -10.877 6.147 -5.094 +C3E H19 H19 H H 0 -11.343 7.303 -7.301 +C3E H20 H20 H H 0 -10.010 7.199 -8.273 +C3E H21 H21 H H 0 -10.591 4.934 -8.824 +C3E H22 H22 H H 0 -11.923 5.039 -7.852 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +C3E CL1 Cl(C[6a]C[6a]2) +C3E CAZ C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(Cl){1|C<3>,1|C<4>,1|H<1>} +C3E CD2 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|O<2>} +C3E CG C[6a](C[6a]C[6a]H)2(CCHH){1|Cl<1>,1|C<3>,1|H<1>} +C3E CB C(C[6a]C[6a]2)(CCHN)(H)2 +C3E CD1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +C3E CAM C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|Cl<1>,1|C<3>,1|C<4>} +C3E CBB C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +C3E OAV O(C[6a]C[6a]2)(CCHH) +C3E CAO C(OC[6a])(CCH)(H)2 +C3E CAF C(CHHO)(CCH)(H) +C3E CAG C(CHHO)(CCH)(H) +C3E CAP C(OC[6a])(CCH)(H)2 +C3E OAW O(C[6a]C[6a]2)(CCHH) +C3E CBC C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +C3E CAJ C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +C3E CAH C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +C3E CAI C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +C3E CAK C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +C3E CBD C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CNO){1|C<3>,2|H<1>} +C3E CAX C(C[6a]C[6a]2)(NCH)(O) +C3E OAB O(CC[6a]N) +C3E N N(CC[6a]O)(CCCH)(H) +C3E CA C(CC[6a]HH)(CNO)(NCH)(H) +C3E C C(NC[3]H)(CCHN)(O) +C3E O O(CCN) +C3E NAU N(C[3]C[3]2C)(CCO)(H) +C3E CBF C[3](C[3]C[3]HH)2(NCH)(CN) +C3E CAE C(C[3]C[3]2N)(N) +C3E NAA N(CC[3]) +C3E CAQ C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2 +C3E CAR C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2 +C3E H1 H(C[6a]C[6a]2) +C3E H2 H(CC[6a]CH) +C3E H3 H(CC[6a]CH) +C3E H4 H(C[6a]C[6a]2) +C3E H5 H(C[6a]C[6a]2) +C3E H6 H(CCHO) +C3E H7 H(CCHO) +C3E H8 H(CCC) +C3E H9 H(CCC) +C3E H10 H(CCHO) +C3E H11 H(CCHO) +C3E H12 H(C[6a]C[6a]2) +C3E H13 H(C[6a]C[6a]2) +C3E H14 H(C[6a]C[6a]2) +C3E H15 H(C[6a]C[6a]2) +C3E H16 H(NCC) +C3E H17 H(CCCN) +C3E H18 H(NC[3]C) +C3E H19 H(C[3]C[3]2H) +C3E H20 H(C[3]C[3]2H) +C3E H21 H(C[3]C[3]2H) +C3E H22 H(C[3]C[3]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -C3E CAQ CAR SINGLE n 1.490 0.0185 1.490 0.0185 -C3E CBF CAR SINGLE n 1.500 0.0124 1.500 0.0124 -C3E CBF CAQ SINGLE n 1.500 0.0124 1.500 0.0124 -C3E CAE NAA TRIPLE n 1.149 0.0200 1.149 0.0200 -C3E CBF CAE SINGLE n 1.445 0.0100 1.445 0.0100 -C3E NAU CBF SINGLE n 1.427 0.0100 1.427 0.0100 -C3E C O DOUBLE n 1.227 0.0100 1.227 0.0100 -C3E C NAU SINGLE n 1.339 0.0100 1.339 0.0100 -C3E CA C SINGLE n 1.525 0.0129 1.525 0.0129 -C3E CAI CAK DOUBLE y 1.373 0.0108 1.373 0.0108 -C3E CAK CBD SINGLE y 1.397 0.0100 1.397 0.0100 -C3E CAH CAI SINGLE y 1.376 0.0124 1.376 0.0124 -C3E N CA SINGLE n 1.446 0.0106 1.446 0.0106 -C3E CB CA SINGLE n 1.532 0.0110 1.532 0.0110 -C3E CAX N SINGLE n 1.337 0.0101 1.337 0.0101 -C3E CAX OAB DOUBLE n 1.230 0.0114 1.230 0.0114 -C3E CBD CAX SINGLE n 1.492 0.0102 1.492 0.0102 -C3E CBC CBD DOUBLE y 1.405 0.0100 1.405 0.0100 -C3E CAJ CAH DOUBLE y 1.375 0.0106 1.375 0.0106 -C3E CG CB SINGLE n 1.508 0.0100 1.508 0.0100 -C3E CBC CAJ SINGLE y 1.388 0.0100 1.388 0.0100 -C3E OAW CBC SINGLE n 1.377 0.0110 1.377 0.0110 -C3E CG CD1 DOUBLE y 1.385 0.0110 1.385 0.0110 -C3E CD2 CG SINGLE y 1.385 0.0109 1.385 0.0109 -C3E CAP OAW SINGLE n 1.436 0.0100 1.436 0.0100 -C3E CD1 CAM SINGLE y 1.385 0.0100 1.385 0.0100 -C3E CAZ CD2 DOUBLE y 1.376 0.0100 1.376 0.0100 -C3E CAG CAP SINGLE n 1.485 0.0116 1.485 0.0116 -C3E CAM CBB DOUBLE y 1.389 0.0100 1.389 0.0100 -C3E CAZ CBB SINGLE y 1.392 0.0100 1.392 0.0100 -C3E CL1 CAZ SINGLE n 1.741 0.0126 1.741 0.0126 -C3E CAF CAG DOUBLE n 1.313 0.0108 1.313 0.0108 -C3E CBB OAV SINGLE n 1.364 0.0100 1.364 0.0100 -C3E CAO CAF SINGLE n 1.485 0.0116 1.485 0.0116 -C3E OAV CAO SINGLE n 1.436 0.0100 1.436 0.0100 -C3E CD2 H1 SINGLE n 1.082 0.0130 0.937 0.0118 -C3E CB H2 SINGLE n 1.089 0.0100 0.980 0.0164 -C3E CB H3 SINGLE n 1.089 0.0100 0.980 0.0164 -C3E CD1 H4 SINGLE n 1.082 0.0130 0.943 0.0173 -C3E CAM H5 SINGLE n 1.082 0.0130 0.939 0.0114 -C3E CAO H6 SINGLE n 1.089 0.0100 0.979 0.0114 -C3E CAO H7 SINGLE n 1.089 0.0100 0.979 0.0114 -C3E CAF H8 SINGLE n 1.082 0.0130 0.945 0.0200 -C3E CAG H9 SINGLE n 1.082 0.0130 0.945 0.0200 -C3E CAP H10 SINGLE n 1.089 0.0100 0.979 0.0114 -C3E CAP H11 SINGLE n 1.089 0.0100 0.979 0.0114 -C3E CAJ H12 SINGLE n 1.082 0.0130 0.941 0.0179 -C3E CAH H13 SINGLE n 1.082 0.0130 0.943 0.0183 -C3E CAI H14 SINGLE n 1.082 0.0130 0.943 0.0180 -C3E CAK H15 SINGLE n 1.082 0.0130 0.941 0.0168 -C3E N H16 SINGLE n 1.016 0.0100 0.872 0.0200 -C3E CA H17 SINGLE n 1.089 0.0100 0.988 0.0200 -C3E NAU H18 SINGLE n 1.016 0.0100 0.872 0.0200 -C3E CAQ H19 SINGLE n 1.089 0.0100 0.979 0.0136 -C3E CAQ H20 SINGLE n 1.089 0.0100 0.979 0.0136 -C3E CAR H21 SINGLE n 1.089 0.0100 0.979 0.0136 -C3E CAR H22 SINGLE n 1.089 0.0100 0.979 0.0136 +C3E CAQ CAR SINGLE n 1.487 0.0200 1.487 0.0200 +C3E CBF CAR SINGLE n 1.507 0.0141 1.507 0.0141 +C3E CBF CAQ SINGLE n 1.507 0.0141 1.507 0.0141 +C3E CAE NAA TRIPLE n 1.142 0.0100 1.142 0.0100 +C3E CBF CAE SINGLE n 1.447 0.0100 1.447 0.0100 +C3E NAU CBF SINGLE n 1.435 0.0100 1.435 0.0100 +C3E C O DOUBLE n 1.230 0.0100 1.230 0.0100 +C3E C NAU SINGLE n 1.339 0.0100 1.339 0.0100 +C3E CA C SINGLE n 1.529 0.0113 1.529 0.0113 +C3E CAI CAK DOUBLE y 1.374 0.0124 1.374 0.0124 +C3E CAK CBD SINGLE y 1.398 0.0100 1.398 0.0100 +C3E CAH CAI SINGLE y 1.376 0.0151 1.376 0.0151 +C3E N CA SINGLE n 1.464 0.0200 1.464 0.0200 +C3E CB CA SINGLE n 1.536 0.0156 1.536 0.0156 +C3E CAX N SINGLE n 1.336 0.0139 1.336 0.0139 +C3E CAX OAB DOUBLE n 1.230 0.0143 1.230 0.0143 +C3E CBD CAX SINGLE n 1.494 0.0104 1.494 0.0104 +C3E CBC CBD DOUBLE y 1.409 0.0100 1.409 0.0100 +C3E CAJ CAH DOUBLE y 1.376 0.0119 1.376 0.0119 +C3E CG CB SINGLE n 1.509 0.0100 1.509 0.0100 +C3E CBC CAJ SINGLE y 1.394 0.0200 1.394 0.0200 +C3E OAW CBC SINGLE n 1.378 0.0100 1.378 0.0100 +C3E CG CD1 DOUBLE y 1.390 0.0116 1.390 0.0116 +C3E CD2 CG SINGLE y 1.390 0.0100 1.390 0.0100 +C3E CAP OAW SINGLE n 1.435 0.0159 1.435 0.0159 +C3E CD1 CAM SINGLE y 1.385 0.0100 1.385 0.0100 +C3E CAZ CD2 DOUBLE y 1.376 0.0100 1.376 0.0100 +C3E CAG CAP SINGLE n 1.486 0.0153 1.486 0.0153 +C3E CAM CBB DOUBLE y 1.386 0.0100 1.386 0.0100 +C3E CAZ CBB SINGLE y 1.396 0.0100 1.396 0.0100 +C3E CL1 CAZ SINGLE n 1.741 0.0100 1.741 0.0100 +C3E CAF CAG DOUBLE n 1.307 0.0200 1.307 0.0200 +C3E CBB OAV SINGLE n 1.364 0.0100 1.364 0.0100 +C3E CAO CAF SINGLE n 1.486 0.0153 1.486 0.0153 +C3E OAV CAO SINGLE n 1.435 0.0159 1.435 0.0159 +C3E CD2 H1 SINGLE n 1.085 0.0150 0.932 0.0100 +C3E CB H2 SINGLE n 1.092 0.0100 0.979 0.0110 +C3E CB H3 SINGLE n 1.092 0.0100 0.979 0.0110 +C3E CD1 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +C3E CAM H5 SINGLE n 1.085 0.0150 0.939 0.0133 +C3E CAO H6 SINGLE n 1.092 0.0100 0.979 0.0199 +C3E CAO H7 SINGLE n 1.092 0.0100 0.979 0.0199 +C3E CAF H8 SINGLE n 1.085 0.0150 0.931 0.0133 +C3E CAG H9 SINGLE n 1.085 0.0150 0.931 0.0133 +C3E CAP H10 SINGLE n 1.092 0.0100 0.979 0.0199 +C3E CAP H11 SINGLE n 1.092 0.0100 0.979 0.0199 +C3E CAJ H12 SINGLE n 1.085 0.0150 0.941 0.0175 +C3E CAH H13 SINGLE n 1.085 0.0150 0.944 0.0200 +C3E CAI H14 SINGLE n 1.085 0.0150 0.943 0.0175 +C3E CAK H15 SINGLE n 1.085 0.0150 0.942 0.0169 +C3E N H16 SINGLE n 1.013 0.0120 0.876 0.0200 +C3E CA H17 SINGLE n 1.092 0.0100 0.991 0.0200 +C3E NAU H18 SINGLE n 1.013 0.0120 0.871 0.0200 +C3E CAQ H19 SINGLE n 1.092 0.0100 0.979 0.0194 +C3E CAQ H20 SINGLE n 1.092 0.0100 0.979 0.0194 +C3E CAR H21 SINGLE n 1.092 0.0100 0.979 0.0194 +C3E CAR H22 SINGLE n 1.092 0.0100 0.979 0.0194 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -149,105 +209,106 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -C3E CD2 CAZ CBB 121.587 1.50 -C3E CD2 CAZ CL1 119.485 1.50 -C3E CBB CAZ CL1 118.927 1.50 -C3E CG CD2 CAZ 119.962 1.50 -C3E CG CD2 H1 119.992 1.50 -C3E CAZ CD2 H1 120.047 1.50 -C3E CB CG CD1 120.979 1.50 -C3E CB CG CD2 120.811 1.50 -C3E CD1 CG CD2 118.201 1.50 -C3E CA CB CG 113.550 1.83 -C3E CA CB H2 108.810 1.50 -C3E CA CB H3 108.810 1.50 -C3E CG CB H2 108.862 1.50 -C3E CG CB H3 108.862 1.50 -C3E H2 CB H3 107.782 1.50 -C3E CG CD1 CAM 121.641 1.50 -C3E CG CD1 H4 119.233 1.50 -C3E CAM CD1 H4 119.126 1.50 -C3E CD1 CAM CBB 120.124 1.50 -C3E CD1 CAM H5 120.105 1.50 -C3E CBB CAM H5 119.771 1.50 -C3E CAM CBB CAZ 118.486 1.50 -C3E CAM CBB OAV 125.154 1.50 -C3E CAZ CBB OAV 116.360 1.50 -C3E CBB OAV CAO 117.343 1.83 -C3E CAF CAO OAV 108.686 2.70 -C3E CAF CAO H6 109.948 1.50 -C3E CAF CAO H7 109.948 1.50 -C3E OAV CAO H6 109.991 1.50 -C3E OAV CAO H7 109.991 1.50 -C3E H6 CAO H7 108.471 1.50 -C3E CAG CAF CAO 126.554 1.50 -C3E CAG CAF H8 117.107 1.83 -C3E CAO CAF H8 116.340 1.50 -C3E CAP CAG CAF 126.554 1.50 -C3E CAP CAG H9 116.340 1.50 -C3E CAF CAG H9 117.107 1.83 -C3E OAW CAP CAG 108.686 2.70 -C3E OAW CAP H10 109.991 1.50 -C3E OAW CAP H11 109.991 1.50 -C3E CAG CAP H10 109.948 1.50 -C3E CAG CAP H11 109.948 1.50 -C3E H10 CAP H11 108.471 1.50 -C3E CBC OAW CAP 118.567 1.50 -C3E CBD CBC CAJ 119.967 1.50 -C3E CBD CBC OAW 117.049 1.50 -C3E CAJ CBC OAW 122.983 1.50 -C3E CAH CAJ CBC 119.491 1.50 -C3E CAH CAJ H12 120.290 1.50 -C3E CBC CAJ H12 120.219 1.50 -C3E CAI CAH CAJ 120.516 1.50 -C3E CAI CAH H13 119.927 1.50 -C3E CAJ CAH H13 119.558 1.50 -C3E CAK CAI CAH 120.015 1.50 -C3E CAK CAI H14 119.947 1.50 -C3E CAH CAI H14 120.038 1.50 -C3E CAI CAK CBD 121.558 1.50 -C3E CAI CAK H15 119.508 1.50 -C3E CBD CAK H15 118.934 1.50 -C3E CAK CBD CAX 117.821 3.00 -C3E CAK CBD CBC 118.454 1.50 -C3E CAX CBD CBC 123.725 1.50 -C3E N CAX OAB 122.654 1.50 -C3E N CAX CBD 117.026 1.50 -C3E OAB CAX CBD 120.321 1.50 -C3E CA N CAX 121.852 1.50 -C3E CA N H16 118.788 1.91 -C3E CAX N H16 119.360 1.94 -C3E C CA N 111.445 2.83 -C3E C CA CB 109.509 2.71 -C3E C CA H17 108.109 1.50 -C3E N CA CB 111.151 1.50 -C3E N CA H17 108.209 1.50 -C3E CB CA H17 108.341 1.50 -C3E O C NAU 122.833 1.50 -C3E O C CA 121.141 1.62 -C3E NAU C CA 116.026 2.03 -C3E CBF NAU C 121.900 2.85 -C3E CBF NAU H18 119.313 1.50 -C3E C NAU H18 118.788 1.89 -C3E CAR CBF CAQ 60.077 2.22 -C3E CAR CBF CAE 118.441 1.96 -C3E CAR CBF NAU 118.171 2.10 -C3E CAQ CBF CAE 118.441 1.96 -C3E CAQ CBF NAU 118.171 2.10 -C3E CAE CBF NAU 109.471 3.00 -C3E NAA CAE CBF 176.886 1.93 -C3E CAR CAQ CBF 60.323 1.50 -C3E CAR CAQ H19 117.823 1.50 -C3E CAR CAQ H20 117.823 1.50 -C3E CBF CAQ H19 117.226 2.04 -C3E CBF CAQ H20 117.226 2.04 -C3E H19 CAQ H20 114.868 1.50 -C3E CAQ CAR CBF 60.323 1.50 -C3E CAQ CAR H21 117.823 1.50 -C3E CAQ CAR H22 117.823 1.50 -C3E CBF CAR H21 117.226 2.04 -C3E CBF CAR H22 117.226 2.04 -C3E H21 CAR H22 114.868 1.50 +C3E CD2 CAZ CBB 121.315 1.50 +C3E CD2 CAZ CL1 119.583 1.50 +C3E CBB CAZ CL1 119.102 1.50 +C3E CG CD2 CAZ 120.444 1.50 +C3E CG CD2 H1 119.888 1.50 +C3E CAZ CD2 H1 119.668 1.50 +C3E CB CG CD1 121.137 1.50 +C3E CB CG CD2 120.473 1.50 +C3E CD1 CG CD2 118.390 1.50 +C3E CA CB CG 113.470 3.00 +C3E CA CB H2 108.697 1.50 +C3E CA CB H3 108.697 1.50 +C3E CG CB H2 108.859 1.50 +C3E CG CB H3 108.859 1.50 +C3E H2 CB H3 107.843 2.16 +C3E CG CD1 CAM 121.511 1.50 +C3E CG CD1 H4 119.305 1.50 +C3E CAM CD1 H4 119.184 1.50 +C3E CD1 CAM CBB 119.936 1.50 +C3E CD1 CAM H5 120.184 1.50 +C3E CBB CAM H5 119.880 1.50 +C3E CAM CBB CAZ 118.404 1.50 +C3E CAM CBB OAV 125.141 1.50 +C3E CAZ CBB OAV 116.455 1.50 +C3E CBB OAV CAO 117.183 3.00 +C3E CAF CAO OAV 109.952 3.00 +C3E CAF CAO H6 109.672 1.50 +C3E CAF CAO H7 109.672 1.50 +C3E OAV CAO H6 109.825 1.50 +C3E OAV CAO H7 109.825 1.50 +C3E H6 CAO H7 108.484 1.50 +C3E CAG CAF CAO 125.596 2.97 +C3E CAG CAF H8 117.556 2.92 +C3E CAO CAF H8 116.848 1.50 +C3E CAP CAG CAF 125.596 2.97 +C3E CAP CAG H9 116.848 1.50 +C3E CAF CAG H9 117.556 2.92 +C3E OAW CAP CAG 109.952 3.00 +C3E OAW CAP H10 109.825 1.50 +C3E OAW CAP H11 109.825 1.50 +C3E CAG CAP H10 109.672 1.50 +C3E CAG CAP H11 109.672 1.50 +C3E H10 CAP H11 108.484 1.50 +C3E CBC OAW CAP 117.825 1.50 +C3E CBD CBC CAJ 120.257 1.50 +C3E CBD CBC OAW 116.926 1.50 +C3E CAJ CBC OAW 122.817 2.58 +C3E CAH CAJ CBC 119.782 1.50 +C3E CAH CAJ H12 120.175 1.50 +C3E CBC CAJ H12 120.043 1.50 +C3E CAI CAH CAJ 120.787 1.50 +C3E CAI CAH H13 119.801 1.50 +C3E CAJ CAH H13 119.411 1.50 +C3E CAK CAI CAH 120.330 1.50 +C3E CAK CAI H14 119.780 1.50 +C3E CAH CAI H14 119.890 1.50 +C3E CAI CAK CBD 121.873 1.50 +C3E CAI CAK H15 119.359 1.50 +C3E CBD CAK H15 118.768 1.50 +C3E CAK CBD CAX 118.185 3.00 +C3E CAK CBD CBC 116.970 1.50 +C3E CAX CBD CBC 124.845 2.56 +C3E N CAX OAB 121.856 1.57 +C3E N CAX CBD 118.340 2.25 +C3E OAB CAX CBD 119.804 1.50 +C3E CA N CAX 121.544 3.00 +C3E CA N H16 117.744 1.50 +C3E CAX N H16 120.712 3.00 +C3E C CA N 111.290 3.00 +C3E C CA CB 109.261 3.00 +C3E C CA H17 108.193 1.61 +C3E N CA CB 109.364 3.00 +C3E N CA H17 109.850 1.50 +C3E CB CA H17 108.342 2.27 +C3E O C NAU 122.741 1.50 +C3E O C CA 120.729 1.97 +C3E NAU C CA 116.530 2.83 +C3E CBF NAU C 122.552 3.00 +C3E CBF NAU H18 118.540 3.00 +C3E C NAU H18 118.908 1.50 +C3E CAR CBF CAQ 59.110 2.02 +C3E CAR CBF CAE 116.686 2.77 +C3E CAR CBF NAU 117.852 3.00 +C3E CAQ CBF CAE 116.686 2.77 +C3E CAQ CBF NAU 117.852 3.00 +C3E CAE CBF NAU 117.419 3.00 +C3E NAA CAE CBF 180.000 3.00 +C3E CAR CAQ CBF 60.445 1.50 +C3E CAR CAQ H19 117.732 1.50 +C3E CAR CAQ H20 117.732 1.50 +C3E CBF CAQ H19 116.535 3.00 +C3E CBF CAQ H20 116.535 3.00 +C3E H19 CAQ H20 114.841 1.50 +C3E CAQ CAR CBF 60.445 1.50 +C3E CAQ CAR H21 117.732 1.50 +C3E CAQ CAR H22 117.732 1.50 +C3E CBF CAR H21 116.535 3.00 +C3E CBF CAR H22 116.535 3.00 +C3E H21 CAR H22 114.841 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -258,35 +319,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -C3E sp2_sp2_15 CAO CAF CAG CAP 180.000 5.0 2 -C3E sp2_sp3_29 H9 CAG CAP OAW -60.000 10.0 6 -C3E sp2_sp3_25 CAF CAG CAP H10 0.000 10.0 6 -C3E sp3_sp3_38 H10 CAP OAW CBC -60.000 10.0 3 -C3E sp2_sp2_13 CBD CBC OAW CAP 180.000 5.0 2 -C3E const_sp2_sp2_4 OAW CBC CBD CAX 0.000 5.0 2 -C3E const_17 CAI CAH CAJ CBC 0.000 10.0 2 -C3E const_13 CAJ CAH CAI CAK 0.000 10.0 2 -C3E const_sp2_sp2_9 CAH CAI CAK CBD 0.000 5.0 2 -C3E const_sp2_sp2_6 CAI CAK CBD CAX 180.000 5.0 2 -C3E sp2_sp2_12 OAB CAX CBD CBC 180.000 5.0 2 -C3E const_23 CL1 CAZ CD2 CG 180.000 10.0 2 -C3E sp2_sp2_17 H8 CAF CAG CAP 0.000 5.0 2 -C3E sp2_sp2_10 N CAX CBD CBC 0.000 5.0 2 -C3E sp2_sp3_16 H16 N CA C 180.000 10.0 6 -C3E sp2_sp3_10 NAU C CA N 180.000 10.0 6 -C3E sp2_sp3_8 O C CA CB 120.000 10.0 6 -C3E sp2_sp3_5 H18 NAU CBF CAE -60.000 10.0 6 -C3E sp3_sp3_23 H19 CAQ CBF CAE 180.000 10.0 3 -C3E sp3_sp3_1 CAQ CAR CBF CAE 60.000 10.0 3 -C3E const_26 CAZ CD2 CG CB 180.000 10.0 2 -C3E sp2_sp3_23 CD2 CG CB CA 90.000 10.0 6 -C3E const_30 CAM CD1 CG CB 180.000 10.0 2 -C3E sp3_sp3_31 N CA CB CG 60.000 10.0 3 -C3E const_33 CBB CAM CD1 CG 0.000 10.0 2 -C3E const_38 CD1 CAM CBB OAV 180.000 10.0 2 -C3E sp2_sp3_32 CAG CAF CAO OAV 120.000 10.0 6 -C3E sp3_sp3_40 CAF CAO OAV CBB 180.000 10.0 3 -C3E sp2_sp3_35 H8 CAF CAO OAV -60.000 10.0 6 +C3E sp2_sp2_1 CAO CAF CAG CAP 180.000 5.0 2 +C3E sp2_sp3_1 CAF CAG CAP OAW 120.000 20.0 6 +C3E sp2_sp3_2 H10 CAP OAW CBC -60.000 20.0 3 +C3E sp2_sp2_2 CAJ CBC OAW CAP 0.000 5.0 2 +C3E const_0 H12 CAJ CBC CBD 180.000 0.0 1 +C3E const_1 OAW CBC CBD CAX 0.000 0.0 1 +C3E const_2 CAI CAH CAJ CBC 0.000 0.0 1 +C3E const_3 CAJ CAH CAI CAK 0.000 0.0 1 +C3E const_4 CAH CAI CAK CBD 0.000 0.0 1 +C3E const_5 CAI CAK CBD CAX 180.000 0.0 1 +C3E sp2_sp2_3 N CAX CBD CBC 0.000 5.0 2 +C3E const_6 CL1 CAZ CD2 CG 180.000 0.0 1 +C3E const_7 CL1 CAZ CBB OAV 0.000 0.0 1 +C3E sp2_sp2_4 OAB CAX N CA 0.000 5.0 2 +C3E sp2_sp3_3 CAX N CA C 0.000 20.0 6 +C3E sp2_sp3_4 O C CA N 0.000 20.0 6 +C3E sp2_sp2_5 O C NAU H18 180.000 5.0 2 +C3E sp2_sp3_5 C NAU CBF CAE 120.000 20.0 6 +C3E sp3_sp3_1 CAR CAQ CBF CAE -60.000 10.0 3 +C3E sp3_sp3_2 CAQ CAR CBF CAE 60.000 10.0 3 +C3E const_8 CAZ CD2 CG CB 180.000 0.0 1 +C3E sp2_sp3_6 CD1 CG CB H3 30.000 20.0 6 +C3E const_9 CAM CD1 CG CB 180.000 0.0 1 +C3E sp3_sp3_3 C CA CB H2 -60.000 10.0 3 +C3E const_10 CBB CAM CD1 CG 0.000 0.0 1 +C3E const_11 CD1 CAM CBB OAV 180.000 0.0 1 +C3E sp2_sp2_6 CAZ CBB OAV CAO 0.000 5.0 2 +C3E sp2_sp3_7 H6 CAO OAV CBB -60.000 20.0 3 +C3E sp2_sp3_8 CAG CAF CAO OAV 120.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -295,79 +357,103 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -C3E chir_1 CA N C CB positive -C3E chir_2 CBF NAU CAE CAR both +C3E chir_1 CA N C CB positive +C3E chir_2 CBF NAU CAE CAR both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -C3E plan-1 CAH 0.020 -C3E plan-1 CAI 0.020 -C3E plan-1 CAJ 0.020 -C3E plan-1 CAK 0.020 -C3E plan-1 CAX 0.020 -C3E plan-1 CBC 0.020 -C3E plan-1 CBD 0.020 -C3E plan-1 H12 0.020 -C3E plan-1 H13 0.020 -C3E plan-1 H14 0.020 -C3E plan-1 H15 0.020 -C3E plan-1 OAW 0.020 -C3E plan-2 CAM 0.020 -C3E plan-2 CAZ 0.020 -C3E plan-2 CB 0.020 -C3E plan-2 CBB 0.020 -C3E plan-2 CD1 0.020 -C3E plan-2 CD2 0.020 -C3E plan-2 CG 0.020 -C3E plan-2 CL1 0.020 -C3E plan-2 H1 0.020 -C3E plan-2 H4 0.020 -C3E plan-2 H5 0.020 -C3E plan-2 OAV 0.020 -C3E plan-3 CAF 0.020 -C3E plan-3 CAG 0.020 -C3E plan-3 CAO 0.020 -C3E plan-3 H8 0.020 -C3E plan-4 CAF 0.020 -C3E plan-4 CAG 0.020 -C3E plan-4 CAP 0.020 -C3E plan-4 H9 0.020 -C3E plan-5 CAX 0.020 -C3E plan-5 CBD 0.020 -C3E plan-5 N 0.020 -C3E plan-5 OAB 0.020 -C3E plan-6 CA 0.020 -C3E plan-6 CAX 0.020 -C3E plan-6 H16 0.020 -C3E plan-6 N 0.020 -C3E plan-7 C 0.020 -C3E plan-7 CA 0.020 -C3E plan-7 NAU 0.020 -C3E plan-7 O 0.020 -C3E plan-8 C 0.020 -C3E plan-8 CBF 0.020 -C3E plan-8 H18 0.020 -C3E plan-8 NAU 0.020 +C3E plan-1 CAH 0.020 +C3E plan-1 CAI 0.020 +C3E plan-1 CAJ 0.020 +C3E plan-1 CAK 0.020 +C3E plan-1 CAX 0.020 +C3E plan-1 CBC 0.020 +C3E plan-1 CBD 0.020 +C3E plan-1 H12 0.020 +C3E plan-1 H13 0.020 +C3E plan-1 H14 0.020 +C3E plan-1 H15 0.020 +C3E plan-1 OAW 0.020 +C3E plan-2 CAM 0.020 +C3E plan-2 CAZ 0.020 +C3E plan-2 CB 0.020 +C3E plan-2 CBB 0.020 +C3E plan-2 CD1 0.020 +C3E plan-2 CD2 0.020 +C3E plan-2 CG 0.020 +C3E plan-2 CL1 0.020 +C3E plan-2 H1 0.020 +C3E plan-2 H4 0.020 +C3E plan-2 H5 0.020 +C3E plan-2 OAV 0.020 +C3E plan-3 CAF 0.020 +C3E plan-3 CAG 0.020 +C3E plan-3 CAO 0.020 +C3E plan-3 H8 0.020 +C3E plan-4 CAF 0.020 +C3E plan-4 CAG 0.020 +C3E plan-4 CAP 0.020 +C3E plan-4 H9 0.020 +C3E plan-5 CAX 0.020 +C3E plan-5 CBD 0.020 +C3E plan-5 N 0.020 +C3E plan-5 OAB 0.020 +C3E plan-6 CA 0.020 +C3E plan-6 CAX 0.020 +C3E plan-6 H16 0.020 +C3E plan-6 N 0.020 +C3E plan-7 C 0.020 +C3E plan-7 CA 0.020 +C3E plan-7 NAU 0.020 +C3E plan-7 O 0.020 +C3E plan-8 C 0.020 +C3E plan-8 CBF 0.020 +C3E plan-8 H18 0.020 +C3E plan-8 NAU 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +C3E ring-1 CBC YES +C3E ring-1 CAJ YES +C3E ring-1 CAH YES +C3E ring-1 CAI YES +C3E ring-1 CAK YES +C3E ring-1 CBD YES +C3E ring-2 CAZ YES +C3E ring-2 CD2 YES +C3E ring-2 CG YES +C3E ring-2 CD1 YES +C3E ring-2 CAM YES +C3E ring-2 CBB YES +C3E ring-3 CBF NO +C3E ring-3 CAQ NO +C3E ring-3 CAR NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -C3E InChI InChI 1.03 InChI=1S/C24H22ClN3O4/c25-18-13-16-7-8-21(18)32-12-4-3-11-31-20-6-2-1-5-17(20)22(29)27-19(14-16)23(30)28-24(15-26)9-10-24/h1-8,13,19H,9-12,14H2,(H,27,29)(H,28,30)/b4-3+/t19-/m0/s1 -C3E InChIKey InChI 1.03 DAGMBGOOMHAGIF-RTLBZRNLSA-N -C3E SMILES_CANONICAL CACTVS 3.385 Clc1cc2C[C@H](NC(=O)c3ccccc3OC\C=C\COc1cc2)C(=O)NC4(CC4)C#N -C3E SMILES CACTVS 3.385 Clc1cc2C[CH](NC(=O)c3ccccc3OCC=CCOc1cc2)C(=O)NC4(CC4)C#N -C3E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1ccc2c(c1)C(=O)N[C@@H](Cc3ccc(c(c3)Cl)OC/C=C/CO2)C(=O)NC4(CC4)C#N -C3E SMILES "OpenEye OEToolkits" 2.0.6 c1ccc2c(c1)C(=O)NC(Cc3ccc(c(c3)Cl)OCC=CCO2)C(=O)NC4(CC4)C#N +C3E InChI InChI 1.03 "InChI=1S/C24H22ClN3O4/c25-18-13-16-7-8-21(18)32-12-4-3-11-31-20-6-2-1-5-17(20)22(29)27-19(14-16)23(30)28-24(15-26)9-10-24/h1-8,13,19H,9-12,14H2,(H,27,29)(H,28,30)/b4-3+/t19-/m0/s1" +C3E InChIKey InChI 1.03 DAGMBGOOMHAGIF-RTLBZRNLSA-N +C3E SMILES_CANONICAL CACTVS 3.385 "Clc1cc2C[C@H](NC(=O)c3ccccc3OC\C=C\COc1cc2)C(=O)NC4(CC4)C#N" +C3E SMILES CACTVS 3.385 "Clc1cc2C[CH](NC(=O)c3ccccc3OCC=CCOc1cc2)C(=O)NC4(CC4)C#N" +C3E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=O)N[C@@H](Cc3ccc(c(c3)Cl)OC/C=C/CO2)C(=O)NC4(CC4)C#N" +C3E SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=O)NC(Cc3ccc(c(c3)Cl)OCC=CCO2)C(=O)NC4(CC4)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -C3E acedrg 243 "dictionary generator" -C3E acedrg_database 11 "data source" -C3E rdkit 2017.03.2 "Chemoinformatics tool" -C3E refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +C3E acedrg 326 "dictionary generator" +C3E acedrg_database 12 "data source" +C3E rdkit 2023.03.3 "Chemoinformatics tool" +C3E servalcat 0.4.120 'optimization tool' diff --git a/c/C51.cif b/c/C51.cif index 3c83f21c3..628bb5fa6 100644 --- a/c/C51.cif +++ b/c/C51.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,140 +7,201 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -C51 C51 (2R)-N-(4-cyanophenyl)-2-[cis-4-(quinolin-4-yl)cyclohexyl]propanamide NON-POLYMER 54 29 . -# +C51 C51 "(2R)-N-(4-cyanophenyl)-2-[cis-4-(quinolin-4-yl)cyclohexyl]propanamide" NON-POLYMER 54 29 . + data_comp_C51 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -C51 C13 C CR6 0 32.647 -32.315 93.977 -C51 C18 C CR16 0 32.113 -31.074 93.623 -C51 C17 C CR16 0 32.877 -29.930 93.734 -C51 C16 C CR6 0 34.191 -30.008 94.196 -C51 C15 C CR16 0 34.728 -31.246 94.547 -C51 C19 C CSP 0 34.991 -28.815 94.310 -C51 C21 C CR16 0 25.041 -34.661 92.640 -C51 C22 C CR16 0 23.654 -34.557 92.845 -C51 C24 C CR66 0 23.240 -34.649 90.574 -C51 C27 C CR16 0 22.697 -34.736 88.224 -C51 C1 C CH1 0 29.896 -35.016 92.203 -C51 C2 C CH2 0 29.323 -33.760 91.526 -C51 C3 C CH2 0 27.811 -33.639 91.726 -C51 C4 C CH1 0 27.067 -34.873 91.197 -C51 C5 C CH2 0 27.642 -36.145 91.836 -C51 C6 C CH2 0 29.158 -36.243 91.642 -C51 C7 C CR6 0 25.560 -34.763 91.368 -C51 C8 C CH1 0 29.914 -34.950 93.756 -C51 C9 C CH3 0 30.523 -36.205 94.399 -C51 C10 C C 0 30.624 -33.719 94.302 -C51 N11 N NH1 0 31.887 -33.505 93.874 -C51 O12 O O 0 30.057 -32.978 95.104 -C51 C14 C CR16 0 33.963 -32.390 94.438 -C51 N20 N NSP 0 35.589 -27.843 94.450 -C51 N23 N NRD6 0 22.777 -34.550 91.862 -C51 C25 C CR66 0 24.631 -34.759 90.262 -C51 C26 C CR16 0 22.292 -34.640 89.524 -C51 C28 C CR16 0 24.061 -34.845 87.903 -C51 C29 C CR16 0 25.007 -34.856 88.889 -C51 H48 H H 0 31.226 -31.019 93.312 -C51 H47 H H 0 32.507 -29.099 93.494 -C51 H46 H H 0 35.614 -31.309 94.861 -C51 H49 H H 0 25.631 -34.662 93.376 -C51 H50 H H 0 23.331 -34.489 93.733 -C51 H52 H H 0 22.053 -34.729 87.533 -C51 H30 H H 0 30.840 -35.094 91.906 -C51 H32 H H 0 29.757 -32.958 91.878 -C51 H31 H H 0 29.507 -33.802 90.566 -C51 H34 H H 0 27.488 -32.838 91.257 -C51 H33 H H 0 27.623 -33.525 92.684 -C51 H35 H H 0 27.264 -34.928 90.236 -C51 H36 H H 0 27.217 -36.933 91.430 -C51 H37 H H 0 27.438 -36.153 92.796 -C51 H38 H H 0 29.481 -37.057 92.073 -C51 H39 H H 0 29.344 -36.318 90.685 -C51 H40 H H 0 28.971 -34.898 94.051 -C51 H43 H H 0 30.768 -36.018 95.322 -C51 H42 H H 0 31.316 -36.472 93.903 -C51 H41 H H 0 29.873 -36.928 94.381 -C51 H44 H H 0 32.298 -34.180 93.502 -C51 H45 H H 0 34.328 -33.224 94.676 -C51 H51 H H 0 21.374 -34.568 89.728 -C51 H53 H H 0 24.325 -34.910 86.999 -C51 H54 H H 0 25.915 -34.930 88.650 +C51 C13 C1 C CR6 0 32.647 -32.198 94.006 +C51 C18 C2 C CR16 0 32.171 -31.095 94.720 +C51 C17 C3 C CR16 0 32.949 -29.970 94.877 +C51 C16 C4 C CR6 0 34.217 -29.908 94.313 +C51 C15 C5 C CR16 0 34.696 -30.993 93.589 +C51 C19 C6 C CSP 0 35.029 -28.730 94.476 +C51 C21 C7 C CR16 0 24.945 -34.459 92.603 +C51 C22 C8 C CR16 0 23.568 -34.250 92.757 +C51 C24 C9 C CR66 0 23.228 -34.383 90.497 +C51 C27 C10 C CR16 0 22.735 -34.504 88.140 +C51 C1 C11 C CH1 0 29.909 -35.236 92.179 +C51 C2 C12 C CH2 0 29.386 -33.926 91.529 +C51 C3 C13 C CH2 0 27.880 -33.684 91.726 +C51 C4 C14 C CH1 0 27.016 -34.866 91.228 +C51 C5 C15 C CH2 0 27.507 -36.183 91.871 +C51 C6 C16 C CH2 0 29.018 -36.413 91.691 +C51 C7 C17 C CR6 0 25.508 -34.639 91.356 +C51 C8 C18 C CH1 0 30.136 -35.167 93.727 +C51 C9 C19 C CH3 0 31.032 -36.289 94.299 +C51 C10 C20 C C 0 30.722 -33.869 94.303 +C51 N11 N1 N NH1 0 31.899 -33.391 93.787 +C51 O12 O1 O O 0 30.139 -33.313 95.236 +C51 C14 C21 C CR16 0 33.918 -32.119 93.428 +C51 N20 N2 N NSP 0 35.673 -27.794 94.606 +C51 N23 N3 N N20 0 22.725 -34.210 91.756 +C51 C25 C22 C CR66 0 24.612 -34.603 90.225 +C51 C26 C23 C CR16 0 22.312 -34.339 89.423 +C51 C28 C24 C CR16 0 24.085 -34.719 87.857 +C51 C29 C25 C CR16 0 25.010 -34.770 88.859 +C51 H48 H48 H H 0 31.315 -31.121 95.108 +C51 H47 H47 H H 0 32.613 -29.238 95.371 +C51 H46 H46 H H 0 35.556 -30.964 93.201 +C51 H49 H49 H H 0 25.499 -34.478 93.365 +C51 H50 H50 H H 0 23.227 -34.131 93.633 +C51 H52 H52 H H 0 22.108 -34.471 87.435 +C51 H30 H30 H H 0 30.805 -35.392 91.778 +C51 H32 H32 H H 0 29.876 -33.158 91.885 +C51 H31 H31 H H 0 29.569 -33.961 90.567 +C51 H34 H34 H H 0 27.705 -33.526 92.680 +C51 H33 H33 H H 0 27.625 -32.870 91.238 +C51 H35 H35 H H 0 27.213 -34.951 90.265 +C51 H36 H36 H H 0 27.023 -36.939 91.470 +C51 H37 H37 H H 0 27.304 -36.176 92.833 +C51 H38 H38 H H 0 29.195 -36.566 90.740 +C51 H39 H39 H H 0 29.264 -37.233 92.165 +C51 H40 H40 H H 0 29.249 -35.289 94.152 +C51 H43 H43 H H 0 31.072 -36.214 95.268 +C51 H42 H42 H H 0 31.928 -36.209 93.932 +C51 H41 H41 H H 0 30.666 -37.159 94.068 +C51 H44 H44 H H 0 32.298 -33.902 93.190 +C51 H45 H45 H H 0 34.257 -32.849 92.939 +C51 H51 H51 H H 0 21.396 -34.195 89.601 +C51 H53 H53 H H 0 24.361 -34.831 86.961 +C51 H54 H54 H H 0 25.910 -34.917 88.629 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +C51 C13 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +C51 C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +C51 C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +C51 C16 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +C51 C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +C51 C19 C(C[6a]C[6a]2)(N) +C51 C21 C[6a](C[6a]C[6a,6a]C[6])(C[6a]N[6a]H)(H){1|H<1>,2|C<3>,2|C<4>} +C51 C22 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>} +C51 C24 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,2|C<3>,3|H<1>} +C51 C27 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +C51 C1 C[6](C[6]C[6]HH)2(CCCH)(H){1|C<4>,4|H<1>} +C51 C2 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>} +C51 C3 C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(H)2{2|C<3>,2|C<4>,3|H<1>} +C51 C4 C[6](C[6a]C[6a,6a]C[6a])(C[6]C[6]HH)2(H){1|C<4>,3|C<3>,5|H<1>} +C51 C5 C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(H)2{2|C<3>,2|C<4>,3|H<1>} +C51 C6 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>} +C51 C7 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6]C[6]2H){1|N<2>,2|C<3>,2|C<4>,6|H<1>} +C51 C8 C(C[6]C[6]2H)(CH3)(CNO)(H) +C51 C9 C(CC[6]CH)(H)3 +C51 C10 C(CC[6]CH)(NC[6a]H)(O) +C51 N11 N(C[6a]C[6a]2)(CCO)(H) +C51 O12 O(CCN) +C51 C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +C51 N20 N(CC[6a]) +C51 N23 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +C51 C25 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]C[6])(C[6a]C[6a]H){2|C<3>,2|C<4>,4|H<1>} +C51 C26 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +C51 C28 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +C51 C29 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +C51 H48 H(C[6a]C[6a]2) +C51 H47 H(C[6a]C[6a]2) +C51 H46 H(C[6a]C[6a]2) +C51 H49 H(C[6a]C[6a]2) +C51 H50 H(C[6a]C[6a]N[6a]) +C51 H52 H(C[6a]C[6a]2) +C51 H30 H(C[6]C[6]2C) +C51 H32 H(C[6]C[6]2H) +C51 H31 H(C[6]C[6]2H) +C51 H34 H(C[6]C[6]2H) +C51 H33 H(C[6]C[6]2H) +C51 H35 H(C[6]C[6a]C[6]2) +C51 H36 H(C[6]C[6]2H) +C51 H37 H(C[6]C[6]2H) +C51 H38 H(C[6]C[6]2H) +C51 H39 H(C[6]C[6]2H) +C51 H40 H(CC[6]CC) +C51 H43 H(CCHH) +C51 H42 H(CCHH) +C51 H41 H(CCHH) +C51 H44 H(NC[6a]C) +C51 H45 H(C[6a]C[6a]2) +C51 H51 H(C[6a]C[6a,6a]C[6a]) +C51 H53 H(C[6a]C[6a]2) +C51 H54 H(C[6a]C[6a,6a]C[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -C51 C27 C28 DOUBLE y 1.401 0.0132 1.401 0.0132 -C51 C28 C29 SINGLE y 1.363 0.0103 1.363 0.0103 -C51 C27 C26 SINGLE y 1.363 0.0103 1.363 0.0103 -C51 C25 C29 DOUBLE y 1.418 0.0111 1.418 0.0111 -C51 C24 C26 DOUBLE y 1.411 0.0100 1.411 0.0100 -C51 C24 C25 SINGLE y 1.421 0.0100 1.421 0.0100 -C51 C7 C25 SINGLE y 1.425 0.0136 1.425 0.0136 -C51 C24 N23 SINGLE y 1.368 0.0100 1.368 0.0100 -C51 C4 C7 SINGLE n 1.515 0.0100 1.515 0.0100 -C51 C3 C4 SINGLE n 1.533 0.0100 1.533 0.0100 -C51 C4 C5 SINGLE n 1.533 0.0100 1.533 0.0100 -C51 C21 C7 DOUBLE y 1.374 0.0129 1.374 0.0129 -C51 C2 C3 SINGLE n 1.528 0.0115 1.528 0.0115 -C51 C1 C2 SINGLE n 1.533 0.0124 1.533 0.0124 -C51 C22 N23 DOUBLE y 1.313 0.0100 1.313 0.0100 -C51 C5 C6 SINGLE n 1.528 0.0115 1.528 0.0115 -C51 C1 C6 SINGLE n 1.533 0.0124 1.533 0.0124 -C51 C1 C8 SINGLE n 1.547 0.0100 1.547 0.0100 -C51 C21 C22 SINGLE y 1.404 0.0100 1.404 0.0100 -C51 C13 N11 SINGLE n 1.414 0.0100 1.414 0.0100 -C51 C10 N11 SINGLE n 1.347 0.0100 1.347 0.0100 -C51 C13 C14 SINGLE y 1.392 0.0100 1.392 0.0100 -C51 C15 C14 DOUBLE y 1.377 0.0100 1.377 0.0100 -C51 C8 C10 SINGLE n 1.514 0.0144 1.514 0.0144 -C51 C8 C9 SINGLE n 1.533 0.0100 1.533 0.0100 -C51 C13 C18 DOUBLE y 1.392 0.0100 1.392 0.0100 -C51 C16 C15 SINGLE y 1.392 0.0100 1.392 0.0100 -C51 C18 C17 SINGLE y 1.377 0.0100 1.377 0.0100 -C51 C17 C16 DOUBLE y 1.392 0.0100 1.392 0.0100 -C51 C16 C19 SINGLE n 1.441 0.0112 1.441 0.0112 -C51 C10 O12 DOUBLE n 1.229 0.0107 1.229 0.0107 -C51 C19 N20 TRIPLE n 1.149 0.0200 1.149 0.0200 -C51 C18 H48 SINGLE n 1.082 0.0130 0.941 0.0138 -C51 C17 H47 SINGLE n 1.082 0.0130 0.941 0.0168 -C51 C15 H46 SINGLE n 1.082 0.0130 0.941 0.0168 -C51 C21 H49 SINGLE n 1.082 0.0130 0.943 0.0168 -C51 C22 H50 SINGLE n 1.082 0.0130 0.948 0.0200 -C51 C27 H52 SINGLE n 1.082 0.0130 0.944 0.0200 -C51 C1 H30 SINGLE n 1.089 0.0100 0.993 0.0101 -C51 C2 H32 SINGLE n 1.089 0.0100 0.978 0.0143 -C51 C2 H31 SINGLE n 1.089 0.0100 0.978 0.0143 -C51 C3 H34 SINGLE n 1.089 0.0100 0.983 0.0134 -C51 C3 H33 SINGLE n 1.089 0.0100 0.983 0.0134 -C51 C4 H35 SINGLE n 1.089 0.0100 0.990 0.0169 -C51 C5 H36 SINGLE n 1.089 0.0100 0.983 0.0134 -C51 C5 H37 SINGLE n 1.089 0.0100 0.983 0.0134 -C51 C6 H38 SINGLE n 1.089 0.0100 0.978 0.0143 -C51 C6 H39 SINGLE n 1.089 0.0100 0.978 0.0143 -C51 C8 H40 SINGLE n 1.089 0.0100 0.990 0.0143 -C51 C9 H43 SINGLE n 1.089 0.0100 0.973 0.0141 -C51 C9 H42 SINGLE n 1.089 0.0100 0.973 0.0141 -C51 C9 H41 SINGLE n 1.089 0.0100 0.973 0.0141 -C51 N11 H44 SINGLE n 1.016 0.0100 0.874 0.0200 -C51 C14 H45 SINGLE n 1.082 0.0130 0.941 0.0138 -C51 C26 H51 SINGLE n 1.082 0.0130 0.943 0.0197 -C51 C28 H53 SINGLE n 1.082 0.0130 0.944 0.0184 -C51 C29 H54 SINGLE n 1.082 0.0130 0.948 0.0200 +C51 C27 C28 DOUBLE y 1.401 0.0145 1.401 0.0145 +C51 C28 C29 SINGLE y 1.365 0.0100 1.365 0.0100 +C51 C27 C26 SINGLE y 1.364 0.0110 1.364 0.0110 +C51 C25 C29 DOUBLE y 1.422 0.0118 1.422 0.0118 +C51 C24 C26 DOUBLE y 1.412 0.0100 1.412 0.0100 +C51 C24 C25 SINGLE y 1.423 0.0100 1.423 0.0100 +C51 C7 C25 SINGLE y 1.431 0.0100 1.431 0.0100 +C51 C24 N23 SINGLE y 1.367 0.0110 1.367 0.0110 +C51 C4 C7 SINGLE n 1.515 0.0100 1.515 0.0100 +C51 C3 C4 SINGLE n 1.531 0.0129 1.531 0.0129 +C51 C4 C5 SINGLE n 1.531 0.0129 1.531 0.0129 +C51 C21 C7 DOUBLE y 1.373 0.0115 1.373 0.0115 +C51 C2 C3 SINGLE n 1.528 0.0112 1.528 0.0112 +C51 C1 C2 SINGLE n 1.533 0.0114 1.533 0.0114 +C51 C22 N23 DOUBLE y 1.312 0.0100 1.312 0.0100 +C51 C5 C6 SINGLE n 1.528 0.0112 1.528 0.0112 +C51 C1 C6 SINGLE n 1.533 0.0114 1.533 0.0114 +C51 C1 C8 SINGLE n 1.543 0.0100 1.543 0.0100 +C51 C21 C22 SINGLE y 1.403 0.0100 1.403 0.0100 +C51 C13 N11 SINGLE n 1.414 0.0100 1.414 0.0100 +C51 C10 N11 SINGLE n 1.352 0.0118 1.352 0.0118 +C51 C13 C14 SINGLE y 1.393 0.0100 1.393 0.0100 +C51 C15 C14 DOUBLE y 1.377 0.0100 1.377 0.0100 +C51 C8 C10 SINGLE n 1.518 0.0119 1.518 0.0119 +C51 C8 C9 SINGLE n 1.520 0.0171 1.520 0.0171 +C51 C13 C18 DOUBLE y 1.393 0.0100 1.393 0.0100 +C51 C16 C15 SINGLE y 1.392 0.0100 1.392 0.0100 +C51 C18 C17 SINGLE y 1.377 0.0100 1.377 0.0100 +C51 C17 C16 DOUBLE y 1.392 0.0100 1.392 0.0100 +C51 C16 C19 SINGLE n 1.440 0.0107 1.440 0.0107 +C51 C10 O12 DOUBLE n 1.232 0.0100 1.232 0.0100 +C51 C19 N20 TRIPLE n 1.143 0.0104 1.143 0.0104 +C51 C18 H48 SINGLE n 1.085 0.0150 0.942 0.0140 +C51 C17 H47 SINGLE n 1.085 0.0150 0.944 0.0152 +C51 C15 H46 SINGLE n 1.085 0.0150 0.944 0.0152 +C51 C21 H49 SINGLE n 1.085 0.0150 0.943 0.0169 +C51 C22 H50 SINGLE n 1.085 0.0150 0.948 0.0194 +C51 C27 H52 SINGLE n 1.085 0.0150 0.944 0.0200 +C51 C1 H30 SINGLE n 1.092 0.0100 0.994 0.0100 +C51 C2 H32 SINGLE n 1.092 0.0100 0.979 0.0138 +C51 C2 H31 SINGLE n 1.092 0.0100 0.979 0.0138 +C51 C3 H34 SINGLE n 1.092 0.0100 0.983 0.0111 +C51 C3 H33 SINGLE n 1.092 0.0100 0.983 0.0111 +C51 C4 H35 SINGLE n 1.092 0.0100 0.992 0.0135 +C51 C5 H36 SINGLE n 1.092 0.0100 0.983 0.0111 +C51 C5 H37 SINGLE n 1.092 0.0100 0.983 0.0111 +C51 C6 H38 SINGLE n 1.092 0.0100 0.979 0.0138 +C51 C6 H39 SINGLE n 1.092 0.0100 0.979 0.0138 +C51 C8 H40 SINGLE n 1.092 0.0100 0.990 0.0200 +C51 C9 H43 SINGLE n 1.092 0.0100 0.972 0.0148 +C51 C9 H42 SINGLE n 1.092 0.0100 0.972 0.0148 +C51 C9 H41 SINGLE n 1.092 0.0100 0.972 0.0148 +C51 N11 H44 SINGLE n 1.013 0.0120 0.879 0.0200 +C51 C14 H45 SINGLE n 1.085 0.0150 0.942 0.0140 +C51 C26 H51 SINGLE n 1.085 0.0150 0.944 0.0200 +C51 C28 H53 SINGLE n 1.085 0.0150 0.944 0.0200 +C51 C29 H54 SINGLE n 1.085 0.0150 0.947 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -149,107 +209,108 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -C51 N11 C13 C14 120.304 3.00 -C51 N11 C13 C18 120.304 3.00 -C51 C14 C13 C18 119.393 1.50 -C51 C13 C18 C17 120.086 1.50 -C51 C13 C18 H48 119.857 1.50 -C51 C17 C18 H48 120.057 1.50 -C51 C18 C17 C16 120.197 1.50 -C51 C18 C17 H47 119.521 1.50 -C51 C16 C17 H47 120.283 1.50 -C51 C15 C16 C17 120.039 1.50 -C51 C15 C16 C19 119.981 1.50 -C51 C17 C16 C19 119.981 1.50 -C51 C14 C15 C16 120.197 1.50 -C51 C14 C15 H46 119.521 1.50 -C51 C16 C15 H46 120.283 1.50 -C51 C16 C19 N20 177.968 1.50 -C51 C7 C21 C22 120.793 1.59 -C51 C7 C21 H49 118.997 1.50 -C51 C22 C21 H49 120.210 1.50 -C51 N23 C22 C21 122.982 1.50 -C51 N23 C22 H50 118.330 1.50 -C51 C21 C22 H50 118.688 1.50 -C51 C26 C24 C25 119.272 1.50 -C51 C26 C24 N23 118.988 1.50 -C51 C25 C24 N23 121.741 1.50 -C51 C28 C27 C26 120.610 1.50 -C51 C28 C27 H52 119.769 1.50 -C51 C26 C27 H52 119.622 1.50 -C51 C2 C1 C6 110.020 1.50 -C51 C2 C1 C8 113.071 1.50 -C51 C2 C1 H30 107.046 1.50 -C51 C6 C1 C8 113.071 1.50 -C51 C6 C1 H30 107.046 1.50 -C51 C8 C1 H30 107.225 1.50 -C51 C3 C2 C1 111.949 1.50 -C51 C3 C2 H32 108.675 1.50 -C51 C3 C2 H31 108.675 1.50 -C51 C1 C2 H32 109.178 1.50 -C51 C1 C2 H31 109.178 1.50 -C51 H32 C2 H31 107.919 1.50 -C51 C4 C3 C2 111.594 1.50 -C51 C4 C3 H34 109.308 1.50 -C51 C4 C3 H33 109.308 1.50 -C51 C2 C3 H34 109.069 3.00 -C51 C2 C3 H33 109.069 3.00 -C51 H34 C3 H33 107.916 1.50 -C51 C7 C4 C3 112.710 1.62 -C51 C7 C4 C5 112.710 1.62 -C51 C7 C4 H35 107.025 1.50 -C51 C3 C4 C5 109.609 1.50 -C51 C3 C4 H35 107.269 1.50 -C51 C5 C4 H35 107.269 1.50 -C51 C4 C5 C6 111.594 1.50 -C51 C4 C5 H36 109.308 1.50 -C51 C4 C5 H37 109.308 1.50 -C51 C6 C5 H36 109.069 3.00 -C51 C6 C5 H37 109.069 3.00 -C51 H36 C5 H37 107.916 1.50 -C51 C5 C6 C1 111.949 1.50 -C51 C5 C6 H38 108.675 1.50 -C51 C5 C6 H39 108.675 1.50 -C51 C1 C6 H38 109.178 1.50 -C51 C1 C6 H39 109.178 1.50 -C51 H38 C6 H39 107.919 1.50 -C51 C25 C7 C4 120.371 1.50 -C51 C25 C7 C21 119.225 1.50 -C51 C4 C7 C21 120.403 1.51 -C51 C1 C8 C10 110.653 2.94 -C51 C1 C8 C9 112.899 1.50 -C51 C1 C8 H40 107.576 1.50 -C51 C10 C8 C9 110.409 1.56 -C51 C10 C8 H40 108.240 1.50 -C51 C9 C8 H40 108.385 1.50 -C51 C8 C9 H43 109.575 1.50 -C51 C8 C9 H42 109.575 1.50 -C51 C8 C9 H41 109.575 1.50 -C51 H43 C9 H42 109.356 1.50 -C51 H43 C9 H41 109.356 1.50 -C51 H42 C9 H41 109.356 1.50 -C51 N11 C10 C8 116.009 1.50 -C51 N11 C10 O12 122.958 1.76 -C51 C8 C10 O12 121.033 1.50 -C51 C13 N11 C10 126.963 2.46 -C51 C13 N11 H44 116.191 1.69 -C51 C10 N11 H44 116.846 1.50 -C51 C13 C14 C15 120.086 1.50 -C51 C13 C14 H45 119.857 1.50 -C51 C15 C14 H45 120.057 1.50 -C51 C24 N23 C22 116.703 1.50 -C51 C29 C25 C24 119.211 1.50 -C51 C29 C25 C7 122.233 1.50 -C51 C24 C25 C7 118.556 1.50 -C51 C27 C26 C24 120.124 1.50 -C51 C27 C26 H51 120.222 1.50 -C51 C24 C26 H51 119.654 1.50 -C51 C27 C28 C29 120.214 1.50 -C51 C27 C28 H53 119.865 1.50 -C51 C29 C28 H53 119.921 1.50 -C51 C28 C29 C25 120.569 1.50 -C51 C28 C29 H54 119.815 1.50 -C51 C25 C29 H54 119.616 1.50 +C51 N11 C13 C14 120.376 3.00 +C51 N11 C13 C18 120.376 3.00 +C51 C14 C13 C18 119.247 1.50 +C51 C13 C18 C17 120.027 1.50 +C51 C13 C18 H48 119.875 1.50 +C51 C17 C18 H48 120.098 1.50 +C51 C18 C17 C16 120.381 1.50 +C51 C18 C17 H47 119.449 1.50 +C51 C16 C17 H47 120.170 1.50 +C51 C15 C16 C17 119.937 1.50 +C51 C15 C16 C19 120.031 1.50 +C51 C17 C16 C19 120.031 1.50 +C51 C14 C15 C16 120.381 1.50 +C51 C14 C15 H46 119.449 1.50 +C51 C16 C15 H46 120.170 1.50 +C51 C16 C19 N20 180.000 3.00 +C51 C7 C21 C22 120.457 2.79 +C51 C7 C21 H49 119.270 1.50 +C51 C22 C21 H49 120.273 1.50 +C51 N23 C22 C21 123.413 1.50 +C51 N23 C22 H50 118.154 1.50 +C51 C21 C22 H50 118.433 1.50 +C51 C26 C24 C25 118.683 1.50 +C51 C26 C24 N23 118.759 1.50 +C51 C25 C24 N23 122.558 1.50 +C51 C28 C27 C26 120.931 1.50 +C51 C28 C27 H52 119.615 1.50 +C51 C26 C27 H52 119.453 1.50 +C51 C2 C1 C6 109.583 1.50 +C51 C2 C1 C8 112.804 1.56 +C51 C2 C1 H30 107.228 1.50 +C51 C6 C1 C8 112.804 1.56 +C51 C6 C1 H30 107.228 1.50 +C51 C8 C1 H30 107.231 1.50 +C51 C3 C2 C1 111.986 1.50 +C51 C3 C2 H32 108.902 1.50 +C51 C3 C2 H31 108.902 1.50 +C51 C1 C2 H32 109.173 1.50 +C51 C1 C2 H31 109.173 1.50 +C51 H32 C2 H31 107.916 1.50 +C51 C4 C3 C2 111.430 1.50 +C51 C4 C3 H34 109.349 1.50 +C51 C4 C3 H33 109.349 1.50 +C51 C2 C3 H34 109.203 2.38 +C51 C2 C3 H33 109.203 2.38 +C51 H34 C3 H33 107.851 1.50 +C51 C7 C4 C3 113.223 1.80 +C51 C7 C4 C5 113.223 1.80 +C51 C7 C4 H35 107.047 1.50 +C51 C3 C4 C5 109.582 1.50 +C51 C3 C4 H35 107.341 1.50 +C51 C5 C4 H35 107.341 1.50 +C51 C4 C5 C6 111.430 1.50 +C51 C4 C5 H36 109.349 1.50 +C51 C4 C5 H37 109.349 1.50 +C51 C6 C5 H36 109.203 2.38 +C51 C6 C5 H37 109.203 2.38 +C51 H36 C5 H37 107.851 1.50 +C51 C5 C6 C1 111.986 1.50 +C51 C5 C6 H38 108.902 1.50 +C51 C5 C6 H39 108.902 1.50 +C51 C1 C6 H38 109.173 1.50 +C51 C1 C6 H39 109.173 1.50 +C51 H38 C6 H39 107.916 1.50 +C51 C25 C7 C4 120.566 1.50 +C51 C25 C7 C21 118.794 1.50 +C51 C4 C7 C21 120.640 2.30 +C51 C1 C8 C10 109.589 3.00 +C51 C1 C8 C9 113.018 1.50 +C51 C1 C8 H40 108.191 1.50 +C51 C10 C8 C9 110.319 3.00 +C51 C10 C8 H40 108.506 1.50 +C51 C9 C8 H40 107.750 1.64 +C51 C8 C9 H43 109.591 1.50 +C51 C8 C9 H42 109.591 1.50 +C51 C8 C9 H41 109.591 1.50 +C51 H43 C9 H42 109.348 1.81 +C51 H43 C9 H41 109.348 1.81 +C51 H42 C9 H41 109.348 1.81 +C51 N11 C10 C8 115.893 1.50 +C51 N11 C10 O12 122.736 3.00 +C51 C8 C10 O12 121.371 1.50 +C51 C13 N11 C10 126.944 3.00 +C51 C13 N11 H44 116.243 3.00 +C51 C10 N11 H44 116.813 1.50 +C51 C13 C14 C15 120.027 1.50 +C51 C13 C14 H45 119.875 1.50 +C51 C15 C14 H45 120.098 1.50 +C51 C24 N23 C22 116.548 1.50 +C51 C29 C25 C24 119.488 1.50 +C51 C29 C25 C7 122.282 1.50 +C51 C24 C25 C7 118.230 1.50 +C51 C27 C26 C24 120.428 1.50 +C51 C27 C26 H51 120.038 1.50 +C51 C24 C26 H51 119.534 1.50 +C51 C27 C28 C29 120.537 1.50 +C51 C27 C28 H53 119.716 1.50 +C51 C29 C28 H53 119.747 1.50 +C51 C28 C29 C25 119.933 1.55 +C51 C28 C29 H54 119.774 1.50 +C51 C25 C29 H54 120.293 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -260,36 +321,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -C51 const_63 N11 C13 C18 C17 180.000 10.0 2 -C51 sp2_sp2_1 C14 C13 N11 C10 180.000 5.0 2 -C51 const_sp2_sp2_3 N11 C13 C14 C15 180.000 5.0 2 -C51 sp3_sp3_7 C8 C1 C2 C3 180.000 10.0 3 -C51 sp3_sp3_49 C8 C1 C6 C5 60.000 10.0 3 -C51 sp3_sp3_58 C2 C1 C8 C10 60.000 10.0 3 -C51 sp3_sp3_10 C1 C2 C3 C4 -60.000 10.0 3 -C51 sp3_sp3_21 C2 C3 C4 C7 -60.000 10.0 3 -C51 sp3_sp3_31 C7 C4 C5 C6 180.000 10.0 3 -C51 sp2_sp3_2 C25 C7 C4 C3 -90.000 10.0 6 -C51 sp3_sp3_37 C4 C5 C6 C1 60.000 10.0 3 -C51 const_28 C29 C25 C7 C4 0.000 10.0 2 -C51 sp3_sp3_67 C10 C8 C9 H43 60.000 10.0 3 -C51 sp2_sp3_8 N11 C10 C8 C9 120.000 10.0 6 -C51 sp2_sp2_5 C8 C10 N11 C13 180.000 5.0 2 -C51 const_17 C16 C17 C18 C13 0.000 10.0 2 -C51 const_53 C24 C25 C29 C28 0.000 10.0 2 -C51 const_49 C27 C28 C29 C25 0.000 10.0 2 -C51 const_15 C19 C16 C17 C18 180.000 10.0 2 -C51 const_10 C14 C15 C16 C19 180.000 10.0 2 -C51 other_tor_1 N20 C19 C16 C15 90.000 10.0 1 -C51 const_sp2_sp2_5 C13 C14 C15 C16 0.000 5.0 2 -C51 const_21 C22 C21 C7 C25 0.000 10.0 2 -C51 const_57 C7 C21 C22 N23 0.000 10.0 2 -C51 const_35 C21 C22 N23 C24 0.000 10.0 2 -C51 const_34 C26 C24 N23 C22 180.000 10.0 2 -C51 const_29 C26 C24 C25 C29 0.000 10.0 2 -C51 const_37 C25 C24 C26 C27 0.000 10.0 2 -C51 const_41 C24 C26 C27 C28 0.000 10.0 2 -C51 const_45 C26 C27 C28 C29 0.000 10.0 2 +C51 const_0 N11 C13 C18 C17 180.000 0.0 1 +C51 sp2_sp2_1 C14 C13 N11 C10 180.000 5.0 2 +C51 const_1 N11 C13 C14 C15 180.000 0.0 1 +C51 sp3_sp3_1 C8 C1 C2 C3 180.000 10.0 3 +C51 sp3_sp3_2 C8 C1 C6 C5 60.000 10.0 3 +C51 sp3_sp3_3 C2 C1 C8 C10 60.000 10.0 3 +C51 sp3_sp3_4 C1 C2 C3 C4 -60.000 10.0 3 +C51 sp3_sp3_5 C2 C3 C4 C7 -60.000 10.0 3 +C51 sp3_sp3_6 C7 C4 C5 C6 180.000 10.0 3 +C51 sp2_sp3_1 C25 C7 C4 C3 -90.000 20.0 6 +C51 sp3_sp3_7 C4 C5 C6 C1 60.000 10.0 3 +C51 const_2 C29 C25 C7 C4 0.000 0.0 1 +C51 sp3_sp3_8 C10 C8 C9 H43 60.000 10.0 3 +C51 sp2_sp3_2 N11 C10 C8 C9 120.000 20.0 6 +C51 sp2_sp2_2 C8 C10 N11 C13 180.000 5.0 2 +C51 const_3 C16 C17 C18 C13 0.000 0.0 1 +C51 const_4 C24 C25 C29 C28 0.000 0.0 1 +C51 const_5 C27 C28 C29 C25 0.000 0.0 1 +C51 const_6 C19 C16 C17 C18 180.000 0.0 1 +C51 const_7 C14 C15 C16 C19 180.000 0.0 1 +C51 const_8 C13 C14 C15 C16 0.000 0.0 1 +C51 const_9 C22 C21 C7 C25 0.000 0.0 1 +C51 const_10 C7 C21 C22 N23 0.000 0.0 1 +C51 const_11 C21 C22 N23 C24 0.000 0.0 1 +C51 const_12 C26 C24 N23 C22 180.000 0.0 1 +C51 const_13 C26 C24 C25 C29 0.000 0.0 1 +C51 const_14 C25 C24 C26 C27 0.000 0.0 1 +C51 const_15 C24 C26 C27 C28 0.000 0.0 1 +C51 const_16 C26 C27 C28 C29 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -298,70 +359,109 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -C51 chir_1 C1 C8 C2 C6 both -C51 chir_2 C4 C7 C3 C5 both -C51 chir_3 C8 C10 C1 C9 negative +C51 chir_1 C8 C10 C1 C9 negative +C51 chir_2 C1 C8 C2 C6 both +C51 chir_3 C4 C7 C3 C5 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -C51 plan-1 C21 0.020 -C51 plan-1 C22 0.020 -C51 plan-1 C24 0.020 -C51 plan-1 C25 0.020 -C51 plan-1 C26 0.020 -C51 plan-1 C27 0.020 -C51 plan-1 C28 0.020 -C51 plan-1 C29 0.020 -C51 plan-1 C4 0.020 -C51 plan-1 C7 0.020 -C51 plan-1 H49 0.020 -C51 plan-1 H50 0.020 -C51 plan-1 H51 0.020 -C51 plan-1 H52 0.020 -C51 plan-1 H53 0.020 -C51 plan-1 H54 0.020 -C51 plan-1 N23 0.020 -C51 plan-2 C13 0.020 -C51 plan-2 C14 0.020 -C51 plan-2 C15 0.020 -C51 plan-2 C16 0.020 -C51 plan-2 C17 0.020 -C51 plan-2 C18 0.020 -C51 plan-2 C19 0.020 -C51 plan-2 H45 0.020 -C51 plan-2 H46 0.020 -C51 plan-2 H47 0.020 -C51 plan-2 H48 0.020 -C51 plan-2 N11 0.020 -C51 plan-3 C10 0.020 -C51 plan-3 C8 0.020 -C51 plan-3 N11 0.020 -C51 plan-3 O12 0.020 -C51 plan-4 C10 0.020 -C51 plan-4 C13 0.020 -C51 plan-4 H44 0.020 -C51 plan-4 N11 0.020 +C51 plan-1 C13 0.020 +C51 plan-1 C14 0.020 +C51 plan-1 C15 0.020 +C51 plan-1 C16 0.020 +C51 plan-1 C17 0.020 +C51 plan-1 C18 0.020 +C51 plan-1 C19 0.020 +C51 plan-1 H45 0.020 +C51 plan-1 H46 0.020 +C51 plan-1 H47 0.020 +C51 plan-1 H48 0.020 +C51 plan-1 N11 0.020 +C51 plan-2 C21 0.020 +C51 plan-2 C22 0.020 +C51 plan-2 C24 0.020 +C51 plan-2 C25 0.020 +C51 plan-2 C26 0.020 +C51 plan-2 C29 0.020 +C51 plan-2 C4 0.020 +C51 plan-2 C7 0.020 +C51 plan-2 H49 0.020 +C51 plan-2 H50 0.020 +C51 plan-2 N23 0.020 +C51 plan-3 C24 0.020 +C51 plan-3 C25 0.020 +C51 plan-3 C26 0.020 +C51 plan-3 C27 0.020 +C51 plan-3 C28 0.020 +C51 plan-3 C29 0.020 +C51 plan-3 C7 0.020 +C51 plan-3 H51 0.020 +C51 plan-3 H52 0.020 +C51 plan-3 H53 0.020 +C51 plan-3 H54 0.020 +C51 plan-3 N23 0.020 +C51 plan-4 C10 0.020 +C51 plan-4 C8 0.020 +C51 plan-4 N11 0.020 +C51 plan-4 O12 0.020 +C51 plan-5 C10 0.020 +C51 plan-5 C13 0.020 +C51 plan-5 H44 0.020 +C51 plan-5 N11 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +C51 ring-1 C13 YES +C51 ring-1 C18 YES +C51 ring-1 C17 YES +C51 ring-1 C16 YES +C51 ring-1 C15 YES +C51 ring-1 C14 YES +C51 ring-2 C1 NO +C51 ring-2 C2 NO +C51 ring-2 C3 NO +C51 ring-2 C4 NO +C51 ring-2 C5 NO +C51 ring-2 C6 NO +C51 ring-3 C21 YES +C51 ring-3 C22 YES +C51 ring-3 C24 YES +C51 ring-3 C7 YES +C51 ring-3 N23 YES +C51 ring-3 C25 YES +C51 ring-4 C24 YES +C51 ring-4 C27 YES +C51 ring-4 C25 YES +C51 ring-4 C26 YES +C51 ring-4 C28 YES +C51 ring-4 C29 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -C51 SMILES ACDLabs 12.01 c1(ccc(C#N)cc1)NC(C(C4CCC(c2ccnc3c2cccc3)CC4)C)=O -C51 InChI InChI 1.03 InChI=1S/C25H25N3O/c1-17(25(29)28-21-12-6-18(16-26)7-13-21)19-8-10-20(11-9-19)22-14-15-27-24-5-3-2-4-23(22)24/h2-7,12-15,17,19-20H,8-11H2,1H3,(H,28,29)/t17-,19-,20+/m1/s1 -C51 InChIKey InChI 1.03 GDSGPUWADCUKPY-RLLQIKCJSA-N -C51 SMILES_CANONICAL CACTVS 3.385 C[C@H]([C@@H]1CC[C@@H](CC1)c2ccnc3ccccc23)C(=O)Nc4ccc(cc4)C#N -C51 SMILES CACTVS 3.385 C[CH]([CH]1CC[CH](CC1)c2ccnc3ccccc23)C(=O)Nc4ccc(cc4)C#N -C51 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C[C@H](C1CCC(CC1)c2ccnc3c2cccc3)C(=O)Nc4ccc(cc4)C#N -C51 SMILES "OpenEye OEToolkits" 2.0.6 CC(C1CCC(CC1)c2ccnc3c2cccc3)C(=O)Nc4ccc(cc4)C#N +C51 SMILES ACDLabs 12.01 "c1(ccc(C#N)cc1)NC(C(C4CCC(c2ccnc3c2cccc3)CC4)C)=O" +C51 InChI InChI 1.03 "InChI=1S/C25H25N3O/c1-17(25(29)28-21-12-6-18(16-26)7-13-21)19-8-10-20(11-9-19)22-14-15-27-24-5-3-2-4-23(22)24/h2-7,12-15,17,19-20H,8-11H2,1H3,(H,28,29)/t17-,19-,20+/m1/s1" +C51 InChIKey InChI 1.03 GDSGPUWADCUKPY-RLLQIKCJSA-N +C51 SMILES_CANONICAL CACTVS 3.385 "C[C@H]([C@@H]1CC[C@@H](CC1)c2ccnc3ccccc23)C(=O)Nc4ccc(cc4)C#N" +C51 SMILES CACTVS 3.385 "C[CH]([CH]1CC[CH](CC1)c2ccnc3ccccc23)C(=O)Nc4ccc(cc4)C#N" +C51 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](C1CCC(CC1)c2ccnc3c2cccc3)C(=O)Nc4ccc(cc4)C#N" +C51 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C1CCC(CC1)c2ccnc3c2cccc3)C(=O)Nc4ccc(cc4)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -C51 acedrg 243 "dictionary generator" -C51 acedrg_database 11 "data source" -C51 rdkit 2017.03.2 "Chemoinformatics tool" -C51 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +C51 acedrg 326 "dictionary generator" +C51 acedrg_database 12 "data source" +C51 rdkit 2023.03.3 "Chemoinformatics tool" +C51 servalcat 0.4.120 'optimization tool' diff --git a/c/C7T.cif b/c/C7T.cif index 0545e3e84..342e4f4b7 100644 --- a/c/C7T.cif +++ b/c/C7T.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,159 +7,229 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -C7T C7T (3~{S},14~{E})-8-(azetidin-3-yl)-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide NON-POLYMER 63 36 . -# +C7T C7T "(3~{S},14~{E})-8-(azetidin-3-yl)-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide" NON-POLYMER 63 36 . + data_comp_C7T -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -C7T C1 C CH2 0 8.042 -2.503 -5.303 -C7T C2 C CT 0 6.586 -2.858 -5.245 -C7T C4 C CR16 0 0.389 1.595 -3.253 -C7T C7 C CR16 0 1.811 2.249 -5.545 -C7T C8 C CR6 0 2.063 1.036 -4.913 -C7T C12 C CH2 0 3.095 0.082 -5.459 -C7T C14 C C 0 5.448 -0.715 -5.531 -C7T C21 C CR6 0 5.466 3.926 -4.460 -C7T C22 C CR16 0 6.089 4.389 -5.620 -C7T C23 C CR16 0 4.864 6.202 -3.904 -C7T C24 C CR6 0 4.842 4.843 -3.587 -C7T C3 C CH2 0 7.543 -3.423 -4.239 -C7T C5 C CR6 0 0.140 2.811 -3.883 -C7T C6 C CR6 0 0.865 3.117 -5.038 -C7T C9 C CR16 0 1.342 0.727 -3.767 -C7T CL CL CL 0 0.579 4.626 -5.861 -C7T O11 O O2 0 -0.777 3.733 -3.459 -C7T C13 C CH1 0 4.504 0.310 -4.901 -C7T O15 O O 0 5.965 -0.488 -6.623 -C7T N16 N NH1 0 5.651 -1.853 -4.845 -C7T N17 N NH1 0 4.952 1.665 -5.158 -C7T C18 C CH2 0 -0.371 4.859 -2.657 -C7T C19 C C 0 5.517 2.450 -4.226 -C7T O20 O O 0 6.087 2.009 -3.227 -C7T O25 O O2 0 4.260 4.304 -2.451 -C7T C26 C CH2 0 3.377 5.059 -1.598 -C7T C27 C C1 0 2.070 5.259 -2.275 -C7T C28 C C1 0 0.942 4.653 -1.987 -C7T C29 C CSP 0 6.041 -3.715 -6.273 -C7T N30 N NSP 0 5.596 -4.439 -7.047 -C7T C31 C CR16 0 5.485 6.633 -5.068 -C7T C32 C CR6 0 6.111 5.746 -5.939 -C7T C33 C CH1 0 6.777 6.233 -7.201 -C7T C34 C CH2 0 7.579 7.558 -7.154 -C7T N35 N NT1 0 8.756 6.840 -7.700 -C7T C36 C CH2 0 8.071 5.525 -7.685 -C7T H1 H H 0 8.571 -2.888 -6.032 -C7T H2 H H 0 8.296 -1.595 -5.042 -C7T H3 H H 0 -0.086 1.366 -2.476 -C7T H4 H H 0 2.286 2.477 -6.319 -C7T H5 H H 0 3.124 0.172 -6.435 -C7T H6 H H 0 2.819 -0.835 -5.252 -C7T H7 H H 0 6.500 3.771 -6.201 -C7T H8 H H 0 4.456 6.832 -3.338 -C7T H9 H H 0 7.491 -3.080 -3.324 -C7T H10 H H 0 7.766 -4.373 -4.313 -C7T H11 H H 0 1.503 -0.092 -3.328 -C7T H12 H H 0 4.478 0.158 -3.925 -C7T H13 H H 0 5.181 -1.990 -4.122 -C7T H14 H H 0 4.845 1.974 -5.966 -C7T H15 H H 0 -1.053 5.027 -1.975 -C7T H16 H H 0 -0.318 5.654 -3.225 -C7T H17 H H 0 3.776 5.924 -1.375 -C7T H18 H H 0 3.237 4.569 -0.762 -C7T H19 H H 0 2.055 5.888 -2.981 -C7T H20 H H 0 0.959 4.023 -1.283 -C7T H21 H H 0 5.488 7.553 -5.268 -C7T H22 H H 0 6.113 6.262 -7.926 -C7T H23 H H 0 7.236 8.257 -7.748 -C7T H24 H H 0 7.722 7.913 -6.252 -C7T H25 H H 0 9.005 7.107 -8.493 -C7T H27 H H 0 7.996 5.112 -8.570 -C7T H28 H H 0 8.454 4.894 -7.041 +C7T C1 C1 C CH2 0 -4.471 -3.943 0.958 +C7T C2 C2 C CT 0 -3.986 -2.760 1.760 +C7T C4 C3 C CR16 0 -0.389 4.213 -0.757 +C7T C7 C4 C CR16 0 -2.475 2.644 -1.679 +C7T C8 C5 C CR6 0 -2.048 2.495 -0.363 +C7T C12 C6 C CH2 0 -2.659 1.447 0.539 +C7T C14 C7 C C 0 -2.390 -0.890 1.527 +C7T C21 C8 C CR6 0 1.032 -0.461 -0.834 +C7T C22 C9 C CR16 0 1.120 -1.607 -0.031 +C7T C23 C10 C CR16 0 3.430 -0.182 -0.580 +C7T C24 C11 C CR6 0 2.213 0.233 -1.188 +C7T C3 C12 C CH2 0 -3.223 -4.062 1.754 +C7T C5 C13 C CR6 0 -0.861 4.407 -2.051 +C7T C6 C14 C CR6 0 -1.880 3.567 -2.506 +C7T C9 C15 C CR16 0 -0.994 3.289 0.074 +C7T CL CL1 CL CL 0 -2.447 3.741 -4.143 +C7T O11 O1 O O 0 -0.313 5.220 -3.009 +C7T C13 C16 C CH1 0 -1.764 0.180 0.622 +C7T O15 O2 O O 0 -1.907 -1.050 2.649 +C7T N16 N1 N NH1 0 -3.410 -1.638 1.067 +C7T N17 N2 N NH1 0 -1.475 -0.300 -0.763 +C7T C18 C17 C CH2 0 1.091 5.574 -3.126 +C7T C19 C18 C C 0 -0.313 -0.182 -1.448 +C7T O20 O3 O O 0 -0.359 -0.086 -2.674 +C7T O25 O4 O O 0 2.012 1.324 -2.026 +C7T C26 C19 C CH2 0 3.060 2.248 -2.445 +C7T C27 C20 C C1 0 2.520 3.636 -2.378 +C7T C28 C21 C C1 0 1.901 4.327 -3.329 +C7T C29 C22 C CSP 0 -4.732 -2.466 2.965 +C7T N30 N3 N NSP 0 -5.318 -2.234 3.918 +C7T C31 C23 C CR16 0 3.456 -1.283 0.258 +C7T C32 C24 C CR6 0 2.313 -2.013 0.560 +C7T C33 C25 C CH1 0 2.290 -3.230 1.461 +C7T C34 C26 C CH2 0 3.210 -4.416 1.104 +C7T N35 N4 N N31 0 3.962 -4.214 2.361 +C7T C36 C27 C CH2 0 3.017 -3.175 2.826 +C7T H1 H1 H H 0 -4.390 -3.888 -0.016 +C7T H2 H2 H H 0 -5.268 -4.409 1.284 +C7T H3 H3 H H 0 0.308 4.747 -0.427 +C7T H4 H4 H H 0 -3.170 2.114 -2.004 +C7T H5 H5 H H 0 -3.542 1.193 0.197 +C7T H6 H6 H H 0 -2.772 1.819 1.437 +C7T H7 H7 H H 0 0.327 -2.092 0.163 +C7T H8 H8 H H 0 4.231 0.282 -0.748 +C7T H9 H9 H H 0 -2.372 -4.080 1.272 +C7T H10 H10 H H 0 -3.250 -4.601 2.571 +C7T H11 H11 H H 0 -0.682 3.193 0.960 +C7T H12 H12 H H 0 -0.918 0.467 1.050 +C7T H13 H13 H H 0 -3.779 -1.428 0.303 +C7T H14 H14 H H 0 -2.130 -0.701 -1.185 +C7T H15 H15 H H 0 1.387 6.037 -2.314 +C7T H16 H16 H H 0 1.218 6.175 -3.888 +C7T H17 H17 H H 0 3.836 2.185 -1.860 +C7T H18 H18 H H 0 3.341 2.044 -3.360 +C7T H19 H19 H H 0 2.637 4.079 -1.566 +C7T H20 H20 H H 0 1.975 4.017 -4.204 +C7T H21 H21 H H 0 4.280 -1.542 0.638 +C7T H22 H22 H H 0 1.358 -3.542 1.583 +C7T H23 H23 H H 0 3.752 -4.276 0.295 +C7T H24 H24 H H 0 2.747 -5.285 1.056 +C7T H25 H25 H H 0 4.000 -4.901 2.860 +C7T H27 H27 H H 0 2.463 -3.458 3.590 +C7T H28 H28 H H 0 3.447 -2.312 3.021 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +C7T C1 C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2 +C7T C2 C[3](C[3]C[3]HH)2(NCH)(CN) +C7T C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|Cl<1>,1|C<3>,1|C<4>} +C7T C7 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|O<2>} +C7T C8 C[6a](C[6a]C[6a]H)2(CCHH){1|Cl<1>,1|C<3>,1|H<1>} +C7T C12 C(C[6a]C[6a]2)(CCHN)(H)2 +C7T C14 C(NC[3]H)(CCHN)(O) +C7T C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CNO){1|C<3>,1|C<4>,1|H<1>} +C7T C22 C[6a](C[6a]C[6a]C[4])(C[6a]C[6a]C)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>} +C7T C23 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<4>,2|C<3>} +C7T C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +C7T C3 C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2 +C7T C5 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +C7T C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(Cl){1|C<3>,1|C<4>,1|H<1>} +C7T C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +C7T CL Cl(C[6a]C[6a]2) +C7T O11 O(C[6a]C[6a]2)(CCHH) +C7T C13 C(CC[6a]HH)(CNO)(NCH)(H) +C7T O15 O(CCN) +C7T N16 N(C[3]C[3]2C)(CCO)(H) +C7T N17 N(CC[6a]O)(CCCH)(H) +C7T C18 C(OC[6a])(CCH)(H)2 +C7T C19 C(C[6a]C[6a]2)(NCH)(O) +C7T O20 O(CC[6a]N) +C7T O25 O(C[6a]C[6a]2)(CCHH) +C7T C26 C(OC[6a])(CCH)(H)2 +C7T C27 C(CHHO)(CCH)(H) +C7T C28 C(CHHO)(CCH)(H) +C7T C29 C(C[3]C[3]2N)(N) +C7T N30 N(CC[3]) +C7T C31 C[6a](C[6a]C[6a]C[4])(C[6a]C[6a]H)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>} +C7T C32 C[6a](C[6a]C[6a]H)2(C[4]C[4]2H){1|N<3>,2|C<3>,5|H<1>} +C7T C33 C[4](C[6a]C[6a]2)(C[4]N[4]HH)2(H){2|C<3>,3|H<1>} +C7T C34 C[4](C[4]C[6a]C[4]H)(N[4]C[4]H)(H)2{2|C<3>,2|H<1>} +C7T N35 N[4](C[4]C[4]HH)2(H){1|C<3>,1|H<1>} +C7T C36 C[4](C[4]C[6a]C[4]H)(N[4]C[4]H)(H)2{2|C<3>,2|H<1>} +C7T H1 H(C[3]C[3]2H) +C7T H2 H(C[3]C[3]2H) +C7T H3 H(C[6a]C[6a]2) +C7T H4 H(C[6a]C[6a]2) +C7T H5 H(CC[6a]CH) +C7T H6 H(CC[6a]CH) +C7T H7 H(C[6a]C[6a]2) +C7T H8 H(C[6a]C[6a]2) +C7T H9 H(C[3]C[3]2H) +C7T H10 H(C[3]C[3]2H) +C7T H11 H(C[6a]C[6a]2) +C7T H12 H(CCCN) +C7T H13 H(NC[3]C) +C7T H14 H(NCC) +C7T H15 H(CCHO) +C7T H16 H(CCHO) +C7T H17 H(CCHO) +C7T H18 H(CCHO) +C7T H19 H(CCC) +C7T H20 H(CCC) +C7T H21 H(C[6a]C[6a]2) +C7T H22 H(C[4]C[6a]C[4]2) +C7T H23 H(C[4]C[4]N[4]H) +C7T H24 H(C[4]C[4]N[4]H) +C7T H25 H(N[4]C[4]2) +C7T H27 H(C[4]C[4]N[4]H) +C7T H28 H(C[4]C[4]N[4]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -C7T C29 N30 TRIPLE n 1.149 0.0200 1.149 0.0200 -C7T C33 C36 SINGLE n 1.549 0.0200 1.549 0.0200 -C7T N35 C36 SINGLE n 1.482 0.0136 1.482 0.0136 -C7T C14 O15 DOUBLE n 1.227 0.0100 1.227 0.0100 -C7T C6 CL SINGLE n 1.741 0.0126 1.741 0.0126 -C7T C2 C29 SINGLE n 1.445 0.0100 1.445 0.0100 -C7T C33 C34 SINGLE n 1.549 0.0200 1.549 0.0200 -C7T C32 C33 SINGLE n 1.505 0.0100 1.505 0.0100 -C7T C7 C6 DOUBLE y 1.376 0.0100 1.376 0.0100 -C7T C7 C8 SINGLE y 1.385 0.0109 1.385 0.0109 -C7T C34 N35 SINGLE n 1.482 0.0136 1.482 0.0136 -C7T C8 C12 SINGLE n 1.508 0.0100 1.508 0.0100 -C7T C12 C13 SINGLE n 1.532 0.0110 1.532 0.0110 -C7T C14 C13 SINGLE n 1.525 0.0129 1.525 0.0129 -C7T C14 N16 SINGLE n 1.339 0.0100 1.339 0.0100 -C7T C1 C2 SINGLE n 1.500 0.0124 1.500 0.0124 -C7T C1 C3 SINGLE n 1.490 0.0185 1.490 0.0185 -C7T C2 N16 SINGLE n 1.427 0.0100 1.427 0.0100 -C7T C2 C3 SINGLE n 1.500 0.0124 1.500 0.0124 -C7T C5 C6 SINGLE y 1.392 0.0100 1.392 0.0100 -C7T C22 C32 SINGLE y 1.390 0.0100 1.390 0.0100 -C7T C31 C32 DOUBLE y 1.388 0.0100 1.388 0.0100 -C7T C13 N17 SINGLE n 1.446 0.0106 1.446 0.0106 -C7T N17 C19 SINGLE n 1.337 0.0101 1.337 0.0101 -C7T C21 C22 DOUBLE y 1.391 0.0100 1.391 0.0100 -C7T C8 C9 DOUBLE y 1.385 0.0110 1.385 0.0110 -C7T C23 C31 SINGLE y 1.385 0.0100 1.385 0.0100 -C7T C21 C19 SINGLE n 1.492 0.0102 1.492 0.0102 -C7T C21 C24 SINGLE y 1.405 0.0100 1.405 0.0100 -C7T C19 O20 DOUBLE n 1.230 0.0114 1.230 0.0114 -C7T C5 O11 SINGLE n 1.364 0.0100 1.364 0.0100 -C7T C4 C5 DOUBLE y 1.389 0.0100 1.389 0.0100 -C7T C4 C9 SINGLE y 1.385 0.0100 1.385 0.0100 -C7T C23 C24 DOUBLE y 1.388 0.0100 1.388 0.0100 -C7T O11 C18 SINGLE n 1.436 0.0100 1.436 0.0100 -C7T C24 O25 SINGLE n 1.377 0.0110 1.377 0.0110 -C7T C27 C28 DOUBLE n 1.313 0.0108 1.313 0.0108 -C7T C26 C27 SINGLE n 1.485 0.0116 1.485 0.0116 -C7T C18 C28 SINGLE n 1.485 0.0116 1.485 0.0116 -C7T O25 C26 SINGLE n 1.436 0.0100 1.436 0.0100 -C7T C1 H1 SINGLE n 1.089 0.0100 0.979 0.0136 -C7T C1 H2 SINGLE n 1.089 0.0100 0.979 0.0136 -C7T C4 H3 SINGLE n 1.082 0.0130 0.939 0.0114 -C7T C7 H4 SINGLE n 1.082 0.0130 0.937 0.0118 -C7T C12 H5 SINGLE n 1.089 0.0100 0.980 0.0164 -C7T C12 H6 SINGLE n 1.089 0.0100 0.980 0.0164 -C7T C22 H7 SINGLE n 1.082 0.0130 0.942 0.0177 -C7T C23 H8 SINGLE n 1.082 0.0130 0.943 0.0200 -C7T C3 H9 SINGLE n 1.089 0.0100 0.979 0.0136 -C7T C3 H10 SINGLE n 1.089 0.0100 0.979 0.0136 -C7T C9 H11 SINGLE n 1.082 0.0130 0.943 0.0173 -C7T C13 H12 SINGLE n 1.089 0.0100 0.988 0.0200 -C7T N16 H13 SINGLE n 1.016 0.0100 0.872 0.0200 -C7T N17 H14 SINGLE n 1.016 0.0100 0.872 0.0200 -C7T C18 H15 SINGLE n 1.089 0.0100 0.979 0.0114 -C7T C18 H16 SINGLE n 1.089 0.0100 0.979 0.0114 -C7T C26 H17 SINGLE n 1.089 0.0100 0.979 0.0114 -C7T C26 H18 SINGLE n 1.089 0.0100 0.979 0.0114 -C7T C27 H19 SINGLE n 1.082 0.0130 0.945 0.0200 -C7T C28 H20 SINGLE n 1.082 0.0130 0.945 0.0200 -C7T C31 H21 SINGLE n 1.082 0.0130 0.941 0.0150 -C7T C33 H22 SINGLE n 1.089 0.0100 0.983 0.0200 -C7T C34 H23 SINGLE n 1.089 0.0100 0.980 0.0200 -C7T C34 H24 SINGLE n 1.089 0.0100 0.980 0.0200 -C7T N35 H25 SINGLE n 1.036 0.0160 0.873 0.0200 -C7T C36 H27 SINGLE n 1.089 0.0100 0.980 0.0200 -C7T C36 H28 SINGLE n 1.089 0.0100 0.980 0.0200 +C7T C29 N30 TRIPLE n 1.142 0.0100 1.142 0.0100 +C7T C33 C36 SINGLE n 1.550 0.0200 1.550 0.0200 +C7T N35 C36 SINGLE n 1.473 0.0102 1.473 0.0102 +C7T C14 O15 DOUBLE n 1.230 0.0100 1.230 0.0100 +C7T C6 CL SINGLE n 1.741 0.0100 1.741 0.0100 +C7T C2 C29 SINGLE n 1.447 0.0100 1.447 0.0100 +C7T C33 C34 SINGLE n 1.550 0.0200 1.550 0.0200 +C7T C32 C33 SINGLE n 1.504 0.0110 1.504 0.0110 +C7T C7 C6 DOUBLE y 1.376 0.0100 1.376 0.0100 +C7T C7 C8 SINGLE y 1.390 0.0100 1.390 0.0100 +C7T C34 N35 SINGLE n 1.473 0.0102 1.473 0.0102 +C7T C8 C12 SINGLE n 1.509 0.0100 1.509 0.0100 +C7T C12 C13 SINGLE n 1.536 0.0156 1.536 0.0156 +C7T C14 C13 SINGLE n 1.529 0.0113 1.529 0.0113 +C7T C14 N16 SINGLE n 1.339 0.0100 1.339 0.0100 +C7T C1 C2 SINGLE n 1.507 0.0141 1.507 0.0141 +C7T C1 C3 SINGLE n 1.487 0.0200 1.487 0.0200 +C7T C2 N16 SINGLE n 1.435 0.0100 1.435 0.0100 +C7T C2 C3 SINGLE n 1.507 0.0141 1.507 0.0141 +C7T C5 C6 SINGLE y 1.396 0.0100 1.396 0.0100 +C7T C22 C32 SINGLE y 1.389 0.0132 1.389 0.0132 +C7T C31 C32 DOUBLE y 1.387 0.0105 1.387 0.0105 +C7T C13 N17 SINGLE n 1.464 0.0200 1.464 0.0200 +C7T N17 C19 SINGLE n 1.336 0.0139 1.336 0.0139 +C7T C21 C22 DOUBLE y 1.393 0.0165 1.393 0.0165 +C7T C8 C9 DOUBLE y 1.390 0.0116 1.390 0.0116 +C7T C23 C31 SINGLE y 1.385 0.0118 1.385 0.0118 +C7T C21 C19 SINGLE n 1.494 0.0110 1.494 0.0110 +C7T C21 C24 SINGLE y 1.409 0.0100 1.409 0.0100 +C7T C19 O20 DOUBLE n 1.230 0.0143 1.230 0.0143 +C7T C5 O11 SINGLE n 1.364 0.0100 1.364 0.0100 +C7T C4 C5 DOUBLE y 1.386 0.0100 1.386 0.0100 +C7T C4 C9 SINGLE y 1.385 0.0100 1.385 0.0100 +C7T C23 C24 DOUBLE y 1.394 0.0200 1.394 0.0200 +C7T O11 C18 SINGLE n 1.435 0.0159 1.435 0.0159 +C7T C24 O25 SINGLE n 1.378 0.0100 1.378 0.0100 +C7T C27 C28 DOUBLE n 1.307 0.0200 1.307 0.0200 +C7T C26 C27 SINGLE n 1.486 0.0153 1.486 0.0153 +C7T C18 C28 SINGLE n 1.486 0.0153 1.486 0.0153 +C7T O25 C26 SINGLE n 1.435 0.0159 1.435 0.0159 +C7T C1 H1 SINGLE n 1.092 0.0100 0.979 0.0194 +C7T C1 H2 SINGLE n 1.092 0.0100 0.979 0.0194 +C7T C4 H3 SINGLE n 1.085 0.0150 0.939 0.0133 +C7T C7 H4 SINGLE n 1.085 0.0150 0.932 0.0100 +C7T C12 H5 SINGLE n 1.092 0.0100 0.979 0.0110 +C7T C12 H6 SINGLE n 1.092 0.0100 0.979 0.0110 +C7T C22 H7 SINGLE n 1.085 0.0150 0.950 0.0100 +C7T C23 H8 SINGLE n 1.085 0.0150 0.944 0.0200 +C7T C3 H9 SINGLE n 1.092 0.0100 0.979 0.0194 +C7T C3 H10 SINGLE n 1.092 0.0100 0.979 0.0194 +C7T C9 H11 SINGLE n 1.085 0.0150 0.944 0.0143 +C7T C13 H12 SINGLE n 1.092 0.0100 0.991 0.0200 +C7T N16 H13 SINGLE n 1.013 0.0120 0.871 0.0200 +C7T N17 H14 SINGLE n 1.013 0.0120 0.876 0.0200 +C7T C18 H15 SINGLE n 1.092 0.0100 0.979 0.0199 +C7T C18 H16 SINGLE n 1.092 0.0100 0.979 0.0199 +C7T C26 H17 SINGLE n 1.092 0.0100 0.979 0.0199 +C7T C26 H18 SINGLE n 1.092 0.0100 0.979 0.0199 +C7T C27 H19 SINGLE n 1.085 0.0150 0.931 0.0133 +C7T C28 H20 SINGLE n 1.085 0.0150 0.931 0.0133 +C7T C31 H21 SINGLE n 1.085 0.0150 0.943 0.0135 +C7T C33 H22 SINGLE n 1.092 0.0100 0.990 0.0101 +C7T C34 H23 SINGLE n 1.092 0.0100 0.984 0.0200 +C7T C34 H24 SINGLE n 1.092 0.0100 0.984 0.0200 +C7T N35 H25 SINGLE n 1.018 0.0520 0.847 0.0154 +C7T C36 H27 SINGLE n 1.092 0.0100 0.984 0.0200 +C7T C36 H28 SINGLE n 1.092 0.0100 0.984 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -168,126 +237,127 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -C7T C2 C1 C3 60.323 1.50 -C7T C2 C1 H1 117.226 2.04 -C7T C2 C1 H2 117.226 2.04 -C7T C3 C1 H1 117.823 1.50 -C7T C3 C1 H2 117.823 1.50 -C7T H1 C1 H2 114.868 1.50 -C7T C29 C2 C1 118.441 1.96 -C7T C29 C2 N16 109.471 3.00 -C7T C29 C2 C3 118.441 1.96 -C7T C1 C2 N16 118.171 2.10 -C7T C1 C2 C3 60.077 2.22 -C7T N16 C2 C3 118.171 2.10 -C7T C5 C4 C9 120.124 1.50 -C7T C5 C4 H3 119.771 1.50 -C7T C9 C4 H3 120.105 1.50 -C7T C6 C7 C8 119.962 1.50 -C7T C6 C7 H4 120.047 1.50 -C7T C8 C7 H4 119.992 1.50 -C7T C7 C8 C12 120.820 1.50 -C7T C7 C8 C9 118.201 1.50 -C7T C12 C8 C9 120.970 1.50 -C7T C8 C12 C13 113.550 1.83 -C7T C8 C12 H5 108.862 1.50 -C7T C8 C12 H6 108.862 1.50 -C7T C13 C12 H5 108.810 1.50 -C7T C13 C12 H6 108.810 1.50 -C7T H5 C12 H6 107.782 1.50 -C7T O15 C14 C13 121.141 1.62 -C7T O15 C14 N16 122.833 1.50 -C7T C13 C14 N16 116.026 2.03 -C7T C22 C21 C19 117.435 2.89 -C7T C22 C21 C24 119.321 1.50 -C7T C19 C21 C24 123.244 1.50 -C7T C32 C22 C21 120.676 1.50 -C7T C32 C22 H7 119.655 1.50 -C7T C21 C22 H7 119.669 1.50 -C7T C31 C23 C24 119.887 1.50 -C7T C31 C23 H8 120.043 1.50 -C7T C24 C23 H8 120.070 1.50 -C7T C21 C24 C23 120.068 1.50 -C7T C21 C24 O25 116.999 1.50 -C7T C23 C24 O25 122.933 1.50 -C7T C1 C3 C2 60.323 1.50 -C7T C1 C3 H9 117.823 1.50 -C7T C1 C3 H10 117.823 1.50 -C7T C2 C3 H9 117.226 2.04 -C7T C2 C3 H10 117.226 2.04 -C7T H9 C3 H10 114.868 1.50 -C7T C6 C5 O11 116.360 1.50 -C7T C6 C5 C4 118.486 1.50 -C7T O11 C5 C4 125.154 1.50 -C7T CL C6 C7 119.485 1.50 -C7T CL C6 C5 118.927 1.50 -C7T C7 C6 C5 121.587 1.50 -C7T C8 C9 C4 121.641 1.50 -C7T C8 C9 H11 119.233 1.50 -C7T C4 C9 H11 119.126 1.50 -C7T C5 O11 C18 117.343 1.83 -C7T C12 C13 C14 109.509 2.71 -C7T C12 C13 N17 111.151 1.50 -C7T C12 C13 H12 108.341 1.50 -C7T C14 C13 N17 111.445 2.83 -C7T C14 C13 H12 108.109 1.50 -C7T N17 C13 H12 108.209 1.50 -C7T C14 N16 C2 121.900 2.85 -C7T C14 N16 H13 118.788 1.89 -C7T C2 N16 H13 119.313 1.50 -C7T C13 N17 C19 121.852 1.50 -C7T C13 N17 H14 118.788 1.91 -C7T C19 N17 H14 119.360 1.94 -C7T O11 C18 C28 108.686 2.70 -C7T O11 C18 H15 109.991 1.50 -C7T O11 C18 H16 109.991 1.50 -C7T C28 C18 H15 109.948 1.50 -C7T C28 C18 H16 109.948 1.50 -C7T H15 C18 H16 108.471 1.50 -C7T N17 C19 C21 117.026 1.50 -C7T N17 C19 O20 122.654 1.50 -C7T C21 C19 O20 120.321 1.50 -C7T C24 O25 C26 118.567 1.50 -C7T C27 C26 O25 108.686 2.70 -C7T C27 C26 H17 109.948 1.50 -C7T C27 C26 H18 109.948 1.50 -C7T O25 C26 H17 109.991 1.50 -C7T O25 C26 H18 109.991 1.50 -C7T H17 C26 H18 108.471 1.50 -C7T C28 C27 C26 126.554 1.50 -C7T C28 C27 H19 117.107 1.83 -C7T C26 C27 H19 116.340 1.50 -C7T C27 C28 C18 126.554 1.50 -C7T C27 C28 H20 117.107 1.83 -C7T C18 C28 H20 116.340 1.50 -C7T N30 C29 C2 176.886 1.93 -C7T C32 C31 C23 121.682 1.50 -C7T C32 C31 H21 119.239 1.50 -C7T C23 C31 H21 119.079 1.50 -C7T C33 C32 C22 120.817 1.66 -C7T C33 C32 C31 120.817 1.66 -C7T C22 C32 C31 118.367 1.50 -C7T C36 C33 C34 89.015 2.00 -C7T C36 C33 C32 118.296 1.50 -C7T C36 C33 H22 110.681 1.60 -C7T C34 C33 C32 118.296 1.50 -C7T C34 C33 H22 110.681 1.60 -C7T C32 C33 H22 109.575 1.50 -C7T C33 C34 N35 88.172 1.93 -C7T C33 C34 H23 114.263 1.58 -C7T C33 C34 H24 114.263 1.58 -C7T N35 C34 H23 113.624 1.50 -C7T N35 C34 H24 113.624 1.50 -C7T H23 C34 H24 110.649 1.50 -C7T C36 N35 C34 91.745 1.91 -C7T C36 N35 H25 114.354 1.51 -C7T C34 N35 H25 114.354 1.51 -C7T C33 C36 N35 88.172 1.93 -C7T C33 C36 H27 114.263 1.58 -C7T C33 C36 H28 114.263 1.58 -C7T N35 C36 H27 113.624 1.50 -C7T N35 C36 H28 113.624 1.50 -C7T H27 C36 H28 110.649 1.50 +C7T C2 C1 C3 60.445 1.50 +C7T C2 C1 H1 116.535 3.00 +C7T C2 C1 H2 116.535 3.00 +C7T C3 C1 H1 117.732 1.50 +C7T C3 C1 H2 117.732 1.50 +C7T H1 C1 H2 114.841 1.50 +C7T C29 C2 C1 116.686 2.77 +C7T C29 C2 N16 117.419 3.00 +C7T C29 C2 C3 116.686 2.77 +C7T C1 C2 N16 117.852 3.00 +C7T C1 C2 C3 59.110 2.02 +C7T N16 C2 C3 117.852 3.00 +C7T C5 C4 C9 119.936 1.50 +C7T C5 C4 H3 119.880 1.50 +C7T C9 C4 H3 120.184 1.50 +C7T C6 C7 C8 120.444 1.50 +C7T C6 C7 H4 119.668 1.50 +C7T C8 C7 H4 119.888 1.50 +C7T C7 C8 C12 120.473 1.50 +C7T C7 C8 C9 118.390 1.50 +C7T C12 C8 C9 121.137 1.50 +C7T C8 C12 C13 113.470 3.00 +C7T C8 C12 H5 108.859 1.50 +C7T C8 C12 H6 108.859 1.50 +C7T C13 C12 H5 108.697 1.50 +C7T C13 C12 H6 108.697 1.50 +C7T H5 C12 H6 107.843 2.16 +C7T O15 C14 C13 120.729 1.97 +C7T O15 C14 N16 122.741 1.50 +C7T C13 C14 N16 116.530 2.83 +C7T C22 C21 C19 117.431 3.00 +C7T C22 C21 C24 119.343 1.50 +C7T C19 C21 C24 123.226 2.56 +C7T C32 C22 C21 120.735 1.94 +C7T C32 C22 H7 119.622 1.50 +C7T C21 C22 H7 119.643 1.50 +C7T C31 C23 C24 119.865 1.50 +C7T C31 C23 H8 120.043 1.50 +C7T C24 C23 H8 120.092 1.50 +C7T C21 C24 C23 120.049 1.50 +C7T C21 C24 O25 117.030 1.50 +C7T C23 C24 O25 122.921 2.58 +C7T C1 C3 C2 60.445 1.50 +C7T C1 C3 H9 117.732 1.50 +C7T C1 C3 H10 117.732 1.50 +C7T C2 C3 H9 116.535 3.00 +C7T C2 C3 H10 116.535 3.00 +C7T H9 C3 H10 114.841 1.50 +C7T C6 C5 O11 116.455 1.50 +C7T C6 C5 C4 118.404 1.50 +C7T O11 C5 C4 125.141 1.50 +C7T CL C6 C7 119.583 1.50 +C7T CL C6 C5 119.102 1.50 +C7T C7 C6 C5 121.315 1.50 +C7T C8 C9 C4 121.511 1.50 +C7T C8 C9 H11 119.305 1.50 +C7T C4 C9 H11 119.184 1.50 +C7T C5 O11 C18 117.183 3.00 +C7T C12 C13 C14 109.261 3.00 +C7T C12 C13 N17 109.364 3.00 +C7T C12 C13 H12 108.342 2.27 +C7T C14 C13 N17 111.290 3.00 +C7T C14 C13 H12 108.193 1.61 +C7T N17 C13 H12 109.850 1.50 +C7T C14 N16 C2 122.552 3.00 +C7T C14 N16 H13 118.908 1.50 +C7T C2 N16 H13 118.540 3.00 +C7T C13 N17 C19 121.544 3.00 +C7T C13 N17 H14 117.744 1.50 +C7T C19 N17 H14 120.712 3.00 +C7T O11 C18 C28 109.952 3.00 +C7T O11 C18 H15 109.825 1.50 +C7T O11 C18 H16 109.825 1.50 +C7T C28 C18 H15 109.672 1.50 +C7T C28 C18 H16 109.672 1.50 +C7T H15 C18 H16 108.484 1.50 +C7T N17 C19 C21 118.340 2.25 +C7T N17 C19 O20 121.856 1.57 +C7T C21 C19 O20 119.804 1.50 +C7T C24 O25 C26 117.825 1.50 +C7T C27 C26 O25 109.952 3.00 +C7T C27 C26 H17 109.672 1.50 +C7T C27 C26 H18 109.672 1.50 +C7T O25 C26 H17 109.825 1.50 +C7T O25 C26 H18 109.825 1.50 +C7T H17 C26 H18 108.484 1.50 +C7T C28 C27 C26 125.596 2.97 +C7T C28 C27 H19 117.556 2.92 +C7T C26 C27 H19 116.848 1.50 +C7T C27 C28 C18 125.596 2.97 +C7T C27 C28 H20 117.556 2.92 +C7T C18 C28 H20 116.848 1.50 +C7T N30 C29 C2 180.000 3.00 +C7T C32 C31 C23 121.697 1.50 +C7T C32 C31 H21 119.190 1.50 +C7T C23 C31 H21 119.113 1.50 +C7T C33 C32 C22 120.844 3.00 +C7T C33 C32 C31 120.844 3.00 +C7T C22 C32 C31 118.311 1.50 +C7T C36 C33 C34 89.405 1.50 +C7T C36 C33 C32 117.680 1.50 +C7T C36 C33 H22 110.881 1.50 +C7T C34 C33 C32 117.680 1.50 +C7T C34 C33 H22 110.881 1.50 +C7T C32 C33 H22 109.364 1.77 +C7T C33 C34 N35 88.497 2.77 +C7T C33 C34 H23 114.102 1.50 +C7T C33 C34 H24 114.102 1.50 +C7T N35 C34 H23 113.519 1.98 +C7T N35 C34 H24 113.519 1.98 +C7T H23 C34 H24 110.281 3.00 +C7T C36 N35 C34 89.161 1.50 +C7T C36 N35 H25 114.147 2.94 +C7T C34 N35 H25 114.147 2.94 +C7T C33 C36 N35 88.497 2.77 +C7T C33 C36 H27 114.102 1.50 +C7T C33 C36 H28 114.102 1.50 +C7T N35 C36 H27 113.519 1.98 +C7T N35 C36 H28 113.519 1.98 +C7T H27 C36 H28 110.281 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -298,40 +368,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -C7T sp3_sp3_1 C3 C1 C2 C29 60.000 10.0 3 -C7T sp2_sp2_18 C26 C27 C28 H20 0.000 5.0 2 -C7T const_30 C5 C6 C7 H4 180.000 10.0 2 -C7T const_46 C5 C4 C9 H11 180.000 10.0 2 -C7T sp2_sp2_15 C21 C24 O25 C26 180.000 5.0 2 -C7T sp2_sp3_28 H14 N17 C13 C12 180.000 10.0 6 -C7T sp3_sp3_14 C29 C2 C3 H9 -60.000 10.0 3 -C7T sp2_sp3_23 H13 N16 C2 C29 -60.000 10.0 6 -C7T sp2_sp2_10 N17 C19 C21 C24 0.000 5.0 2 -C7T sp2_sp3_41 H20 C28 C18 O11 -60.000 10.0 6 -C7T sp3_sp3_70 H1 C1 C2 C29 180.000 10.0 3 -C7T sp2_sp3_35 H19 C27 C26 O25 -60.000 10.0 6 -C7T sp2_sp2_20 H19 C27 C28 H20 180.000 5.0 2 -C7T const_24 H3 C4 C5 O11 0.000 10.0 2 -C7T const_48 H3 C4 C9 H11 0.000 10.0 2 -C7T const_12 H21 C31 C32 C33 0.000 10.0 2 -C7T sp2_sp3_4 C31 C32 C33 C34 -30.000 10.0 6 -C7T sp3_sp3_42 C36 C33 C34 H24 60.000 10.0 3 -C7T sp3_sp3_21 C34 C33 C36 H28 -60.000 10.0 3 -C7T sp3_sp3_36 H23 C34 N35 C36 -60.000 10.0 3 -C7T sp3_sp3_30 H27 C36 N35 C34 180.000 10.0 3 -C7T const_33 C6 C7 C8 C9 0.000 10.0 2 -C7T const_36 H4 C7 C8 C12 0.000 10.0 2 -C7T sp3_sp3_40 C36 C33 C34 N35 180.000 10.0 3 -C7T sp2_sp3_10 C9 C8 C12 H5 -30.000 10.0 6 -C7T sp3_sp3_51 C8 C12 C13 H12 60.000 10.0 3 -C7T sp2_sp3_15 O15 C14 C13 H12 -120.000 10.0 6 -C7T sp3_sp3_59 C2 C1 C3 H9 -60.000 10.0 3 -C7T const_45 C5 C4 C9 C8 0.000 10.0 2 -C7T sp2_sp2_12 O20 C19 C21 C24 180.000 5.0 2 -C7T const_sp2_sp2_5 C21 C22 C32 C31 0.000 5.0 2 -C7T const_sp2_sp2_8 H7 C22 C32 C33 0.000 5.0 2 -C7T const_20 H8 C23 C24 O25 0.000 10.0 2 -C7T const_15 H8 C23 C31 C32 180.000 10.0 2 +C7T sp3_sp3_1 C3 C1 C2 C29 60.000 10.0 3 +C7T sp2_sp2_1 C23 C24 O25 C26 0.000 5.0 2 +C7T const_0 O11 C5 C6 CL 0.000 0.0 1 +C7T sp2_sp2_2 C4 C5 O11 C18 0.000 5.0 2 +C7T sp2_sp3_1 H15 C18 O11 C5 -60.000 20.0 3 +C7T sp2_sp3_2 C19 N17 C13 C12 0.000 20.0 6 +C7T sp3_sp3_2 C29 C2 C3 C1 180.000 10.0 3 +C7T sp2_sp3_3 C14 N16 C2 C29 120.000 20.0 6 +C7T sp2_sp2_3 O20 C19 N17 C13 0.000 5.0 2 +C7T sp2_sp3_4 C27 C28 C18 O11 120.000 20.0 6 +C7T sp2_sp3_5 H17 C26 O25 C24 -60.000 20.0 3 +C7T sp2_sp3_6 C28 C27 C26 O25 120.000 20.0 6 +C7T sp2_sp2_4 C26 C27 C28 C18 180.000 5.0 2 +C7T const_1 C9 C4 C5 O11 180.000 0.0 1 +C7T const_2 C5 C4 C9 H11 180.000 0.0 1 +C7T const_3 C23 C31 C32 C33 180.000 0.0 1 +C7T sp2_sp3_7 C22 C32 C33 C36 -90.000 20.0 6 +C7T sp3_sp3_3 C36 C33 C34 N35 180.000 10.0 3 +C7T sp3_sp3_4 C34 C33 C36 N35 60.000 10.0 3 +C7T sp3_sp3_5 C33 C34 N35 C36 60.000 10.0 3 +C7T sp3_sp3_6 C33 C36 N35 C34 -60.000 10.0 3 +C7T const_4 CL C6 C7 C8 180.000 0.0 1 +C7T const_5 C6 C7 C8 C12 180.000 0.0 1 +C7T const_6 C12 C8 C9 C4 180.000 0.0 1 +C7T sp2_sp3_8 C7 C8 C12 C13 -90.000 20.0 6 +C7T sp3_sp3_7 C8 C12 C13 C14 180.000 10.0 3 +C7T sp2_sp3_9 O15 C14 C13 C12 0.000 20.0 6 +C7T sp2_sp2_5 O15 C14 N16 C2 0.000 5.0 2 +C7T const_7 C19 C21 C24 O25 0.000 0.0 1 +C7T sp2_sp2_6 N17 C19 C21 C24 0.000 5.0 2 +C7T const_8 C19 C21 C22 C32 180.000 0.0 1 +C7T const_9 C21 C22 C32 C33 180.000 0.0 1 +C7T const_10 C31 C23 C24 O25 180.000 0.0 1 +C7T const_11 C24 C23 C31 C32 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -340,81 +411,109 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -C7T chir_1 C2 N16 C29 C1 both -C7T chir_2 C13 N17 C14 C12 positive -C7T chir_3 C33 C36 C34 C32 both -C7T chir_4 N35 C36 C34 H25 both +C7T chir_1 C13 N17 C14 C12 positive +C7T chir_2 C2 N16 C29 C1 both +C7T chir_3 C33 C36 C34 C32 both +C7T chir_4 N35 C36 C34 H25 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -C7T plan-1 C19 0.020 -C7T plan-1 C21 0.020 -C7T plan-1 C22 0.020 -C7T plan-1 C23 0.020 -C7T plan-1 C24 0.020 -C7T plan-1 C31 0.020 -C7T plan-1 C32 0.020 -C7T plan-1 C33 0.020 -C7T plan-1 H21 0.020 -C7T plan-1 H7 0.020 -C7T plan-1 H8 0.020 -C7T plan-1 O25 0.020 -C7T plan-2 C12 0.020 -C7T plan-2 C4 0.020 -C7T plan-2 C5 0.020 -C7T plan-2 C6 0.020 -C7T plan-2 C7 0.020 -C7T plan-2 C8 0.020 -C7T plan-2 C9 0.020 -C7T plan-2 CL 0.020 -C7T plan-2 H11 0.020 -C7T plan-2 H3 0.020 -C7T plan-2 H4 0.020 -C7T plan-2 O11 0.020 -C7T plan-3 C13 0.020 -C7T plan-3 C14 0.020 -C7T plan-3 N16 0.020 -C7T plan-3 O15 0.020 -C7T plan-4 C14 0.020 -C7T plan-4 C2 0.020 -C7T plan-4 H13 0.020 -C7T plan-4 N16 0.020 -C7T plan-5 C13 0.020 -C7T plan-5 C19 0.020 -C7T plan-5 H14 0.020 -C7T plan-5 N17 0.020 -C7T plan-6 C19 0.020 -C7T plan-6 C21 0.020 -C7T plan-6 N17 0.020 -C7T plan-6 O20 0.020 -C7T plan-7 C26 0.020 -C7T plan-7 C27 0.020 -C7T plan-7 C28 0.020 -C7T plan-7 H19 0.020 -C7T plan-8 C18 0.020 -C7T plan-8 C27 0.020 -C7T plan-8 C28 0.020 -C7T plan-8 H20 0.020 +C7T plan-1 C19 0.020 +C7T plan-1 C21 0.020 +C7T plan-1 C22 0.020 +C7T plan-1 C23 0.020 +C7T plan-1 C24 0.020 +C7T plan-1 C31 0.020 +C7T plan-1 C32 0.020 +C7T plan-1 C33 0.020 +C7T plan-1 H21 0.020 +C7T plan-1 H7 0.020 +C7T plan-1 H8 0.020 +C7T plan-1 O25 0.020 +C7T plan-2 C12 0.020 +C7T plan-2 C4 0.020 +C7T plan-2 C5 0.020 +C7T plan-2 C6 0.020 +C7T plan-2 C7 0.020 +C7T plan-2 C8 0.020 +C7T plan-2 C9 0.020 +C7T plan-2 CL 0.020 +C7T plan-2 H11 0.020 +C7T plan-2 H3 0.020 +C7T plan-2 H4 0.020 +C7T plan-2 O11 0.020 +C7T plan-3 C13 0.020 +C7T plan-3 C14 0.020 +C7T plan-3 N16 0.020 +C7T plan-3 O15 0.020 +C7T plan-4 C14 0.020 +C7T plan-4 C2 0.020 +C7T plan-4 H13 0.020 +C7T plan-4 N16 0.020 +C7T plan-5 C13 0.020 +C7T plan-5 C19 0.020 +C7T plan-5 H14 0.020 +C7T plan-5 N17 0.020 +C7T plan-6 C19 0.020 +C7T plan-6 C21 0.020 +C7T plan-6 N17 0.020 +C7T plan-6 O20 0.020 +C7T plan-7 C26 0.020 +C7T plan-7 C27 0.020 +C7T plan-7 C28 0.020 +C7T plan-7 H19 0.020 +C7T plan-8 C18 0.020 +C7T plan-8 C27 0.020 +C7T plan-8 C28 0.020 +C7T plan-8 H20 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +C7T ring-1 C1 NO +C7T ring-1 C2 NO +C7T ring-1 C3 NO +C7T ring-2 C21 YES +C7T ring-2 C22 YES +C7T ring-2 C23 YES +C7T ring-2 C24 YES +C7T ring-2 C31 YES +C7T ring-2 C32 YES +C7T ring-3 C4 YES +C7T ring-3 C7 YES +C7T ring-3 C8 YES +C7T ring-3 C5 YES +C7T ring-3 C6 YES +C7T ring-3 C9 YES +C7T ring-4 C33 NO +C7T ring-4 C34 NO +C7T ring-4 N35 NO +C7T ring-4 C36 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -C7T InChI InChI 1.03 InChI=1S/C27H27ClN4O4/c28-21-11-17-3-5-24(21)36-10-2-1-9-35-23-6-4-18(19-14-30-15-19)13-20(23)25(33)31-22(12-17)26(34)32-27(16-29)7-8-27/h1-6,11,13,19,22,30H,7-10,12,14-15H2,(H,31,33)(H,32,34)/b2-1+/t22-/m0/s1 -C7T InChIKey InChI 1.03 GIZLJBNLBSDHDB-BIWRPXHWSA-N -C7T SMILES_CANONICAL CACTVS 3.385 Clc1cc2C[C@H](NC(=O)c3cc(ccc3OC\C=C\COc1cc2)C4CNC4)C(=O)NC5(CC5)C#N -C7T SMILES CACTVS 3.385 Clc1cc2C[CH](NC(=O)c3cc(ccc3OCC=CCOc1cc2)C4CNC4)C(=O)NC5(CC5)C#N -C7T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc2c(cc1C[C@H](NC(=O)c3cc(ccc3OC/C=C/CO2)C4CNC4)C(=O)NC5(CC5)C#N)Cl -C7T SMILES "OpenEye OEToolkits" 2.0.6 c1cc2c(cc1CC(NC(=O)c3cc(ccc3OCC=CCO2)C4CNC4)C(=O)NC5(CC5)C#N)Cl +C7T InChI InChI 1.03 "InChI=1S/C27H27ClN4O4/c28-21-11-17-3-5-24(21)36-10-2-1-9-35-23-6-4-18(19-14-30-15-19)13-20(23)25(33)31-22(12-17)26(34)32-27(16-29)7-8-27/h1-6,11,13,19,22,30H,7-10,12,14-15H2,(H,31,33)(H,32,34)/b2-1+/t22-/m0/s1" +C7T InChIKey InChI 1.03 GIZLJBNLBSDHDB-BIWRPXHWSA-N +C7T SMILES_CANONICAL CACTVS 3.385 "Clc1cc2C[C@H](NC(=O)c3cc(ccc3OC\C=C\COc1cc2)C4CNC4)C(=O)NC5(CC5)C#N" +C7T SMILES CACTVS 3.385 "Clc1cc2C[CH](NC(=O)c3cc(ccc3OCC=CCOc1cc2)C4CNC4)C(=O)NC5(CC5)C#N" +C7T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1C[C@H](NC(=O)c3cc(ccc3OC/C=C/CO2)C4CNC4)C(=O)NC5(CC5)C#N)Cl" +C7T SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1CC(NC(=O)c3cc(ccc3OCC=CCO2)C4CNC4)C(=O)NC5(CC5)C#N)Cl" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -C7T acedrg 243 "dictionary generator" -C7T acedrg_database 11 "data source" -C7T rdkit 2017.03.2 "Chemoinformatics tool" -C7T refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +C7T acedrg 326 "dictionary generator" +C7T acedrg_database 12 "data source" +C7T rdkit 2023.03.3 "Chemoinformatics tool" +C7T servalcat 0.4.120 'optimization tool' diff --git a/c/C8W.cif b/c/C8W.cif index 184953274..0c81c922a 100644 --- a/c/C8W.cif +++ b/c/C8W.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,129 +7,185 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -C8W C8W "4-[5-[2-aminocarbonyl-3,6-bis(azanyl)-5-cyano-thieno[2,3-b]pyridin-4-yl]-2-methoxy-phenoxy]butanoic acid" NON-POLYMER 49 31 . -# +C8W C8W "4-[5-[2-aminocarbonyl-3,6-bis(azanyl)-5-cyano-thieno[2,3-b]pyridin-4-yl]-2-methoxy-phenoxy]butanoic acid" NON-POLYMER 49 31 . + data_comp_C8W -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -C8W C1 C CH2 0 68.301 38.229 27.939 -C8W N6 N NH2 0 64.902 36.472 18.904 -C8W C8 C CR6 0 63.043 34.392 25.108 -C8W C9 C CR6 0 64.349 34.507 25.644 -C8W C11 C CSP 0 64.586 34.175 27.023 -C8W C13 C CR56 0 63.778 35.111 23.034 -C8W C14 C CR56 0 65.125 35.262 23.467 -C8W C15 C CR5 0 65.986 35.735 22.377 -C8W C19 C CR16 0 68.945 34.080 25.879 -C8W C20 C CR16 0 67.652 33.981 25.377 -C8W C21 C CR6 0 66.795 35.076 25.362 -C8W C22 C CR16 0 67.258 36.293 25.868 -C8W C27 C CH2 0 69.251 39.115 28.710 -C8W O2 O O2 0 69.027 37.594 26.878 -C8W S3 S S2 0 63.666 35.531 21.426 -C8W C4 C CR5 0 65.281 35.916 21.205 -C8W C5 C C 0 65.778 36.376 19.897 -C8W N7 N NH2 0 62.027 33.972 25.893 -C8W N10 N NRD6 0 62.779 34.689 23.837 -C8W N12 N NSP 0 64.772 33.951 28.134 -C8W N16 N NH2 0 67.363 35.979 22.495 -C8W C17 C CR6 0 68.542 36.414 26.377 -C8W C18 C CR6 0 69.402 35.291 26.381 -C8W C23 C CR6 0 65.410 34.947 24.821 -C8W O24 O O2 0 70.649 35.498 26.896 -C8W C25 C CH3 0 71.752 35.416 25.999 -C8W O26 O O 0 66.969 36.654 19.756 -C8W C28 C CH2 0 69.763 40.278 27.891 -C8W C29 C C 0 68.739 41.356 27.577 -C8W O30 O OC -1 68.511 42.223 28.444 -C8W O31 O O 0 68.173 41.326 26.466 -C8W H1 H H 0 67.567 38.759 27.569 -C8W H2 H H 0 67.920 37.553 28.537 -C8W H3 H H 0 64.052 36.264 19.041 -C8W H4 H H 0 65.178 36.746 18.110 -C8W H5 H H 0 69.509 33.328 25.879 -C8W H6 H H 0 67.353 33.151 25.038 -C8W H7 H H 0 66.688 37.041 25.866 -C8W H8 H H 0 70.011 38.575 29.014 -C8W H9 H H 0 68.791 39.457 29.505 -C8W H10 H H 0 61.664 33.186 25.755 -C8W H11 H H 0 61.732 34.486 26.539 -C8W H12 H H 0 67.643 36.614 23.003 -C8W H13 H H 0 67.923 35.493 22.060 -C8W H14 H H 0 71.643 36.070 25.289 -C8W H15 H H 0 71.793 34.524 25.616 -C8W H16 H H 0 72.575 35.598 26.482 -C8W H17 H H 0 70.123 39.937 27.046 -C8W H18 H H 0 70.506 40.694 28.378 +C8W C1 C1 C CH2 0 -2.926 0.798 1.796 +C8W N6 N1 N NH2 0 5.152 -0.258 3.648 +C8W C8 C2 C CR6 0 3.007 0.769 -2.730 +C8W C9 C3 C CR6 0 1.726 0.176 -2.516 +C8W C11 C4 C CSP 0 0.801 0.139 -3.612 +C8W C13 C5 C CR56 0 3.579 0.343 -0.559 +C8W C14 C6 C CR56 0 2.360 -0.255 -0.213 +C8W C15 C7 C CR5 0 2.386 -0.692 1.179 +C8W C19 C8 C CR16 0 -1.795 -2.408 -1.701 +C8W C20 C9 C CR16 0 -0.495 -1.944 -1.867 +C8W C21 C10 C CR6 0 0.021 -0.931 -1.067 +C8W C22 C11 C CR16 0 -0.851 -0.269 -0.203 +C8W C27 C12 C CH2 0 -3.189 2.157 1.151 +C8W O2 O1 O O 0 -3.149 -0.249 0.820 +C8W S3 S1 S S2 0 4.716 0.429 0.739 +C8W C4 C13 C CR5 0 3.575 -0.354 1.802 +C8W C5 C14 C C 0 3.949 -0.625 3.214 +C8W N7 N2 N NH2 0 3.369 1.282 -3.925 +C8W N10 N3 N N20 0 3.898 0.841 -1.765 +C8W N12 N4 N NSP 0 0.071 0.117 -4.491 +C8W N16 N5 N NH2 0 1.382 -1.330 1.833 +C8W C17 C15 C CR6 0 -2.157 -0.704 -0.020 +C8W C18 C16 C CR6 0 -2.640 -1.785 -0.784 +C8W C23 C17 C CR6 0 1.399 -0.397 -1.274 +C8W O24 O2 O O 0 -3.948 -2.094 -0.501 +C8W C25 C18 C CH3 0 -4.630 -3.183 -1.135 +C8W O26 O3 O O 0 3.143 -1.186 3.971 +C8W C28 C19 C CH2 0 -2.583 3.337 1.892 +C8W C29 C20 C C 0 -1.094 3.538 1.673 +C8W O30 O4 O OC -1 -0.724 4.116 0.628 +C8W O31 O5 O O 0 -0.303 3.118 2.544 +C8W H1 H1 H H 0 -2.006 0.752 2.142 +C8W H2 H2 H H 0 -3.539 0.671 2.555 +C8W H3 H3 H H 0 5.383 -0.412 4.477 +C8W H4 H4 H H 0 5.717 0.138 3.109 +C8W H5 H5 H H 0 -2.099 -3.129 -2.221 +C8W H6 H6 H H 0 0.074 -2.387 -2.477 +C8W H7 H7 H H 0 -0.522 0.441 0.318 +C8W H8 H8 H H 0 -4.157 2.290 1.086 +C8W H9 H9 H H 0 -2.832 2.143 0.238 +C8W H10 H10 H H 0 4.163 1.641 -4.025 +C8W H11 H11 H H 0 2.823 1.263 -4.605 +C8W H12 H12 H H 0 0.716 -1.676 1.417 +C8W H13 H13 H H 0 1.382 -1.384 2.703 +C8W H14 H14 H H 0 -4.659 -3.036 -2.094 +C8W H15 H15 H H 0 -5.536 -3.239 -0.790 +C8W H16 H16 H H 0 -4.162 -4.014 -0.947 +C8W H17 H17 H H 0 -3.048 4.154 1.610 +C8W H18 H18 H H 0 -2.745 3.231 2.856 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +C8W C1 C(OC[6a])(CCHH)(H)2 +C8W N6 N(CC[5a]O)(H)2 +C8W C8 C[6a](N[6a]C[5a,6a])(C[6a]C[6a]C)(NHH){1|S<2>,2|C<3>} +C8W C9 C[6a](C[6a]C[5a,6a]C[6a])(C[6a]N[6a]N)(CN){4|C<3>} +C8W C11 C(C[6a]C[6a]2)(N) +C8W C13 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a]){2|N<3>,3|C<3>} +C8W C14 C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]N)(C[6a]C[6a]2){1|C<2>,4|C<3>} +C8W C15 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH){1|N<2>,2|C<3>} +C8W C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|O<2>,2|C<3>} +C8W C20 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +C8W C21 C[6a](C[6a]C[5a,6a]C[6a])(C[6a]C[6a]H)2{1|C<2>,1|H<1>,1|O<2>,4|C<3>} +C8W C22 C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(H){1|H<1>,1|O<2>,3|C<3>} +C8W C27 C(CCHH)(CHHO)(H)2 +C8W O2 O(C[6a]C[6a]2)(CCHH) +C8W S3 S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|N<3>,2|C<3>} +C8W C4 C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO){1|C<3>,1|N<2>} +C8W C5 C(C[5a]C[5a]S[5a])(NHH)(O) +C8W N7 N(C[6a]C[6a]N[6a])(H)2 +C8W N10 N[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]N){1|C<2>,3|C<3>} +C8W N12 N(CC[6a]) +C8W N16 N(C[5a]C[5a,6a]C[5a])(H)2 +C8W C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|H<1>,2|C<3>} +C8W C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,2|H<1>} +C8W C23 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(C[6a]C[6a]C){1|N<2>,1|S<2>,2|H<1>,2|N<3>,3|C<3>} +C8W O24 O(C[6a]C[6a]2)(CH3) +C8W C25 C(OC[6a])(H)3 +C8W O26 O(CC[5a]N) +C8W C28 C(CCHH)(COO)(H)2 +C8W C29 C(CCHH)(O)2 +C8W O30 O(CCO) +C8W O31 O(CCO) +C8W H1 H(CCHO) +C8W H2 H(CCHO) +C8W H3 H(NCH) +C8W H4 H(NCH) +C8W H5 H(C[6a]C[6a]2) +C8W H6 H(C[6a]C[6a]2) +C8W H7 H(C[6a]C[6a]2) +C8W H8 H(CCCH) +C8W H9 H(CCCH) +C8W H10 H(NC[6a]H) +C8W H11 H(NC[6a]H) +C8W H12 H(NC[5a]H) +C8W H13 H(NC[5a]H) +C8W H14 H(CHHO) +C8W H15 H(CHHO) +C8W H16 H(CHHO) +C8W H17 H(CCCH) +C8W H18 H(CCCH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -C8W N6 C5 SINGLE n 1.325 0.0100 1.325 0.0100 -C8W C5 O26 DOUBLE n 1.231 0.0100 1.231 0.0100 -C8W C4 C5 SINGLE n 1.467 0.0127 1.467 0.0127 -C8W S3 C4 SINGLE y 1.695 0.0200 1.695 0.0200 -C8W C15 C4 DOUBLE y 1.375 0.0100 1.375 0.0100 -C8W C13 S3 SINGLE y 1.695 0.0200 1.695 0.0200 -C8W C15 N16 SINGLE n 1.402 0.0200 1.402 0.0200 -C8W C14 C15 SINGLE y 1.427 0.0190 1.427 0.0190 -C8W C13 C14 DOUBLE y 1.401 0.0200 1.401 0.0200 -C8W C13 N10 SINGLE y 1.338 0.0176 1.338 0.0176 -C8W C14 C23 SINGLE y 1.409 0.0132 1.409 0.0132 -C8W C8 N10 DOUBLE y 1.322 0.0146 1.322 0.0146 -C8W C21 C23 SINGLE n 1.490 0.0100 1.490 0.0100 -C8W C9 C23 DOUBLE y 1.401 0.0142 1.401 0.0142 -C8W C8 C9 SINGLE y 1.396 0.0185 1.396 0.0185 -C8W C8 N7 SINGLE n 1.348 0.0160 1.348 0.0160 -C8W C29 O31 DOUBLE n 1.247 0.0187 1.247 0.0187 -C8W C20 C21 SINGLE y 1.388 0.0100 1.388 0.0100 -C8W C19 C20 DOUBLE y 1.388 0.0100 1.388 0.0100 -C8W C21 C22 DOUBLE y 1.393 0.0100 1.393 0.0100 -C8W C9 C11 SINGLE n 1.436 0.0100 1.436 0.0100 -C8W C19 C18 SINGLE y 1.386 0.0100 1.386 0.0100 -C8W C22 C17 SINGLE y 1.381 0.0100 1.381 0.0100 -C8W C17 C18 DOUBLE y 1.408 0.0100 1.408 0.0100 -C8W C18 O24 SINGLE n 1.364 0.0100 1.364 0.0100 -C8W O2 C17 SINGLE n 1.368 0.0100 1.368 0.0100 -C8W C29 O30 SINGLE n 1.247 0.0187 1.247 0.0187 -C8W C28 C29 SINGLE n 1.519 0.0109 1.519 0.0109 -C8W C11 N12 TRIPLE n 1.149 0.0200 1.149 0.0200 -C8W O24 C25 SINGLE n 1.424 0.0117 1.424 0.0117 -C8W C1 O2 SINGLE n 1.432 0.0101 1.432 0.0101 -C8W C1 C27 SINGLE n 1.507 0.0127 1.507 0.0127 -C8W C27 C28 SINGLE n 1.510 0.0100 1.510 0.0100 -C8W C1 H1 SINGLE n 1.089 0.0100 0.979 0.0131 -C8W C1 H2 SINGLE n 1.089 0.0100 0.979 0.0131 -C8W N6 H3 SINGLE n 1.016 0.0100 0.884 0.0200 -C8W N6 H4 SINGLE n 1.016 0.0100 0.884 0.0200 -C8W C19 H5 SINGLE n 1.082 0.0130 0.940 0.0196 -C8W C20 H6 SINGLE n 1.082 0.0130 0.945 0.0186 -C8W C22 H7 SINGLE n 1.082 0.0130 0.941 0.0165 -C8W C27 H8 SINGLE n 1.089 0.0100 0.980 0.0160 -C8W C27 H9 SINGLE n 1.089 0.0100 0.980 0.0160 -C8W N7 H10 SINGLE n 1.016 0.0100 0.877 0.0200 -C8W N7 H11 SINGLE n 1.016 0.0100 0.877 0.0200 -C8W N16 H12 SINGLE n 1.016 0.0100 0.860 0.0100 -C8W N16 H13 SINGLE n 1.016 0.0100 0.860 0.0100 -C8W C25 H14 SINGLE n 1.089 0.0100 0.971 0.0157 -C8W C25 H15 SINGLE n 1.089 0.0100 0.971 0.0157 -C8W C25 H16 SINGLE n 1.089 0.0100 0.971 0.0157 -C8W C28 H17 SINGLE n 1.089 0.0100 0.981 0.0185 -C8W C28 H18 SINGLE n 1.089 0.0100 0.981 0.0185 +C8W N6 C5 SINGLE n 1.327 0.0124 1.327 0.0124 +C8W C5 O26 DOUBLE n 1.240 0.0100 1.240 0.0100 +C8W C4 C5 SINGLE n 1.467 0.0200 1.467 0.0200 +C8W S3 C4 SINGLE y 1.748 0.0100 1.748 0.0100 +C8W C15 C4 DOUBLE y 1.379 0.0100 1.379 0.0100 +C8W C13 S3 SINGLE y 1.732 0.0100 1.732 0.0100 +C8W C15 N16 SINGLE n 1.351 0.0127 1.351 0.0127 +C8W C14 C15 SINGLE y 1.446 0.0100 1.446 0.0100 +C8W C13 C14 DOUBLE y 1.389 0.0187 1.389 0.0187 +C8W C13 N10 SINGLE y 1.350 0.0156 1.350 0.0156 +C8W C14 C23 SINGLE y 1.404 0.0168 1.404 0.0168 +C8W C8 N10 DOUBLE y 1.327 0.0178 1.327 0.0178 +C8W C21 C23 SINGLE n 1.486 0.0100 1.486 0.0100 +C8W C9 C23 DOUBLE y 1.398 0.0100 1.398 0.0100 +C8W C8 C9 SINGLE y 1.419 0.0184 1.419 0.0184 +C8W C8 N7 SINGLE n 1.344 0.0116 1.344 0.0116 +C8W C29 O31 DOUBLE n 1.249 0.0161 1.249 0.0161 +C8W C20 C21 SINGLE y 1.390 0.0100 1.390 0.0100 +C8W C19 C20 DOUBLE y 1.392 0.0100 1.392 0.0100 +C8W C21 C22 DOUBLE y 1.395 0.0100 1.395 0.0100 +C8W C9 C11 SINGLE n 1.433 0.0100 1.433 0.0100 +C8W C19 C18 SINGLE y 1.386 0.0102 1.386 0.0102 +C8W C22 C17 SINGLE y 1.381 0.0100 1.381 0.0100 +C8W C17 C18 DOUBLE y 1.407 0.0100 1.407 0.0100 +C8W C18 O24 SINGLE n 1.364 0.0100 1.364 0.0100 +C8W O2 C17 SINGLE n 1.366 0.0103 1.366 0.0103 +C8W C29 O30 SINGLE n 1.249 0.0161 1.249 0.0161 +C8W C28 C29 SINGLE n 1.518 0.0135 1.518 0.0135 +C8W C11 N12 TRIPLE n 1.143 0.0104 1.143 0.0104 +C8W O24 C25 SINGLE n 1.424 0.0142 1.424 0.0142 +C8W C1 O2 SINGLE n 1.439 0.0123 1.439 0.0123 +C8W C1 C27 SINGLE n 1.511 0.0197 1.511 0.0197 +C8W C27 C28 SINGLE n 1.516 0.0100 1.516 0.0100 +C8W C1 H1 SINGLE n 1.092 0.0100 0.983 0.0200 +C8W C1 H2 SINGLE n 1.092 0.0100 0.983 0.0200 +C8W N6 H3 SINGLE n 1.013 0.0120 0.874 0.0200 +C8W N6 H4 SINGLE n 1.013 0.0120 0.874 0.0200 +C8W C19 H5 SINGLE n 1.085 0.0150 0.941 0.0192 +C8W C20 H6 SINGLE n 1.085 0.0150 0.945 0.0190 +C8W C22 H7 SINGLE n 1.085 0.0150 0.941 0.0139 +C8W C27 H8 SINGLE n 1.092 0.0100 0.980 0.0174 +C8W C27 H9 SINGLE n 1.092 0.0100 0.980 0.0174 +C8W N7 H10 SINGLE n 1.013 0.0120 0.875 0.0200 +C8W N7 H11 SINGLE n 1.013 0.0120 0.875 0.0200 +C8W N16 H12 SINGLE n 1.013 0.0120 0.872 0.0200 +C8W N16 H13 SINGLE n 1.013 0.0120 0.872 0.0200 +C8W C25 H14 SINGLE n 1.092 0.0100 0.971 0.0159 +C8W C25 H15 SINGLE n 1.092 0.0100 0.971 0.0159 +C8W C25 H16 SINGLE n 1.092 0.0100 0.971 0.0159 +C8W C28 H17 SINGLE n 1.092 0.0100 0.981 0.0172 +C8W C28 H18 SINGLE n 1.092 0.0100 0.981 0.0172 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -138,89 +193,90 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -C8W O2 C1 C27 107.985 2.03 -C8W O2 C1 H1 109.943 1.50 -C8W O2 C1 H2 109.943 1.50 -C8W C27 C1 H1 110.162 1.50 -C8W C27 C1 H2 110.162 1.50 -C8W H1 C1 H2 108.474 1.50 -C8W C5 N6 H3 119.305 2.54 -C8W C5 N6 H4 119.305 2.54 -C8W H3 N6 H4 121.391 3.00 -C8W N10 C8 C9 121.335 1.50 -C8W N10 C8 N7 119.087 1.50 -C8W C9 C8 N7 119.577 2.27 -C8W C23 C9 C8 119.994 1.50 -C8W C23 C9 C11 120.182 2.35 -C8W C8 C9 C11 119.824 1.50 -C8W C9 C11 N12 177.968 1.50 -C8W S3 C13 C14 108.203 3.00 -C8W S3 C13 N10 128.697 3.00 -C8W C14 C13 N10 123.100 2.68 -C8W C15 C14 C13 107.788 1.70 -C8W C15 C14 C23 132.794 1.98 -C8W C13 C14 C23 119.418 1.50 -C8W C4 C15 N16 127.455 2.46 -C8W C4 C15 C14 107.603 1.50 -C8W N16 C15 C14 124.943 1.53 -C8W C20 C19 C18 120.107 1.50 -C8W C20 C19 H5 120.039 1.50 -C8W C18 C19 H5 119.854 1.50 -C8W C21 C20 C19 121.738 1.50 -C8W C21 C20 H6 119.340 1.50 -C8W C19 C20 H6 118.922 1.50 -C8W C23 C21 C20 120.574 1.52 -C8W C23 C21 C22 120.919 1.50 -C8W C20 C21 C22 118.507 1.50 -C8W C21 C22 C17 120.619 1.50 -C8W C21 C22 H7 119.642 1.50 -C8W C17 C22 H7 119.738 1.50 -C8W C1 C27 C28 111.523 1.50 -C8W C1 C27 H8 108.916 1.50 -C8W C1 C27 H9 108.916 1.50 -C8W C28 C27 H8 109.297 1.50 -C8W C28 C27 H9 109.297 1.50 -C8W H8 C27 H9 107.788 1.50 -C8W C17 O2 C1 117.279 1.50 -C8W C4 S3 C13 108.203 3.00 -C8W C5 C4 S3 120.385 3.00 -C8W C5 C4 C15 131.412 3.00 -C8W S3 C4 C15 108.203 3.00 -C8W N6 C5 O26 123.018 1.50 -C8W N6 C5 C4 116.584 1.62 -C8W O26 C5 C4 120.399 1.72 -C8W C8 N7 H10 119.936 1.50 -C8W C8 N7 H11 119.936 1.50 -C8W H10 N7 H11 120.128 1.85 -C8W C13 N10 C8 117.594 1.79 -C8W C15 N16 H12 119.884 1.50 -C8W C15 N16 H13 119.884 1.50 -C8W H12 N16 H13 120.232 1.82 -C8W C22 C17 C18 119.389 1.50 -C8W C22 C17 O2 123.036 3.00 -C8W C18 C17 O2 117.575 1.70 -C8W C19 C18 C17 119.640 1.50 -C8W C19 C18 O24 125.039 1.50 -C8W C17 C18 O24 115.322 1.50 -C8W C14 C23 C21 120.361 2.41 -C8W C14 C23 C9 118.559 1.50 -C8W C21 C23 C9 121.081 1.50 -C8W C18 O24 C25 117.276 1.50 -C8W O24 C25 H14 109.428 1.50 -C8W O24 C25 H15 109.428 1.50 -C8W O24 C25 H16 109.428 1.50 -C8W H14 C25 H15 109.509 1.50 -C8W H14 C25 H16 109.509 1.50 -C8W H15 C25 H16 109.509 1.50 -C8W C29 C28 C27 114.629 2.24 -C8W C29 C28 H17 108.404 1.50 -C8W C29 C28 H18 108.404 1.50 -C8W C27 C28 H17 108.567 1.50 -C8W C27 C28 H18 108.567 1.50 -C8W H17 C28 H18 107.521 1.50 -C8W O31 C29 O30 123.571 1.50 -C8W O31 C29 C28 118.214 1.64 -C8W O30 C29 C28 118.214 1.64 +C8W O2 C1 C27 108.096 3.00 +C8W O2 C1 H1 109.949 1.50 +C8W O2 C1 H2 109.949 1.50 +C8W C27 C1 H1 110.112 1.50 +C8W C27 C1 H2 110.112 1.50 +C8W H1 C1 H2 108.429 1.50 +C8W C5 N6 H3 119.975 3.00 +C8W C5 N6 H4 119.975 3.00 +C8W H3 N6 H4 120.051 3.00 +C8W N10 C8 C9 122.015 1.50 +C8W N10 C8 N7 117.373 1.50 +C8W C9 C8 N7 120.612 1.50 +C8W C23 C9 C8 120.366 1.50 +C8W C23 C9 C11 120.367 1.91 +C8W C8 C9 C11 119.268 1.60 +C8W C9 C11 N12 180.000 3.00 +C8W S3 C13 C14 113.468 1.50 +C8W S3 C13 N10 121.420 1.50 +C8W C14 C13 N10 125.113 1.50 +C8W C15 C14 C13 111.249 1.50 +C8W C15 C14 C23 131.533 1.50 +C8W C13 C14 C23 117.217 1.50 +C8W C4 C15 N16 124.500 1.50 +C8W C4 C15 C14 111.097 1.50 +C8W N16 C15 C14 124.403 1.50 +C8W C20 C19 C18 119.450 1.50 +C8W C20 C19 H5 120.374 1.50 +C8W C18 C19 H5 120.176 1.50 +C8W C21 C20 C19 121.684 1.50 +C8W C21 C20 H6 119.317 1.50 +C8W C19 C20 H6 118.999 1.50 +C8W C23 C21 C20 120.133 1.50 +C8W C23 C21 C22 120.370 1.50 +C8W C20 C21 C22 119.497 1.50 +C8W C21 C22 C17 120.520 1.50 +C8W C21 C22 H7 119.967 1.50 +C8W C17 C22 H7 119.513 1.50 +C8W C1 C27 C28 112.570 1.87 +C8W C1 C27 H8 108.920 1.50 +C8W C1 C27 H9 108.920 1.50 +C8W C28 C27 H8 109.043 1.50 +C8W C28 C27 H9 109.043 1.50 +C8W H8 C27 H9 107.780 1.50 +C8W C17 O2 C1 117.053 1.54 +C8W C4 S3 C13 91.061 1.50 +C8W C5 C4 S3 120.945 3.00 +C8W C5 C4 C15 125.930 3.00 +C8W S3 C4 C15 113.125 1.50 +C8W N6 C5 O26 121.580 1.50 +C8W N6 C5 C4 117.952 2.28 +C8W O26 C5 C4 120.468 1.86 +C8W C8 N7 H10 119.813 1.50 +C8W C8 N7 H11 119.813 1.50 +C8W H10 N7 H11 120.375 3.00 +C8W C13 N10 C8 118.028 1.62 +C8W C15 N16 H12 119.923 3.00 +C8W C15 N16 H13 119.923 3.00 +C8W H12 N16 H13 120.154 3.00 +C8W C22 C17 C18 119.318 1.50 +C8W C22 C17 O2 123.039 3.00 +C8W C18 C17 O2 117.643 2.64 +C8W C19 C18 C17 119.524 1.50 +C8W C19 C18 O24 125.074 1.50 +C8W C17 C18 O24 115.410 1.50 +C8W C14 C23 C21 122.214 1.50 +C8W C14 C23 C9 117.261 1.50 +C8W C21 C23 C9 120.524 2.73 +C8W C18 O24 C25 117.201 1.50 +C8W O24 C25 H14 109.437 1.50 +C8W O24 C25 H15 109.437 1.50 +C8W O24 C25 H16 109.437 1.50 +C8W H14 C25 H15 109.501 1.55 +C8W H14 C25 H16 109.501 1.55 +C8W H15 C25 H16 109.501 1.55 +C8W C29 C28 C27 114.708 3.00 +C8W C29 C28 H17 108.472 1.50 +C8W C29 C28 H18 108.472 1.50 +C8W C27 C28 H17 108.790 1.50 +C8W C27 C28 H18 108.790 1.50 +C8W H17 C28 H18 107.541 1.92 +C8W O31 C29 O30 123.498 1.82 +C8W O31 C29 C28 118.251 3.00 +C8W O30 C29 C28 118.251 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -231,104 +287,135 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -C8W sp3_sp3_8 O2 C1 C27 C28 180.000 10.0 3 -C8W sp3_sp3_5 C27 C1 O2 C17 180.000 10.0 3 -C8W const_39 C23 C21 C22 C17 180.000 10.0 2 -C8W sp2_sp2_13 C20 C21 C23 C14 180.000 5.0 2 -C8W const_43 O2 C17 C22 C21 180.000 10.0 2 -C8W sp3_sp3_17 C1 C27 C28 C29 180.000 10.0 3 -C8W sp2_sp2_23 C22 C17 O2 C1 180.000 5.0 2 -C8W const_sp2_sp2_4 C5 C4 S3 C13 180.000 5.0 2 -C8W sp2_sp2_7 S3 C4 C5 N6 0.000 5.0 2 -C8W sp2_sp2_3 O26 C5 N6 H3 0.000 5.0 2 -C8W const_48 O2 C17 C18 O24 0.000 10.0 2 -C8W sp2_sp2_21 C19 C18 O24 C25 180.000 5.0 2 -C8W sp3_sp3_2 H14 C25 O24 C18 -60.000 10.0 3 -C8W sp2_sp3_2 O31 C29 C28 C27 120.000 10.0 6 -C8W sp2_sp2_19 N10 C8 N7 H10 0.000 5.0 2 -C8W const_14 N7 C8 N10 C13 180.000 10.0 2 -C8W const_52 N7 C8 C9 C11 0.000 10.0 2 -C8W const_26 C14 C23 C9 C11 180.000 10.0 2 -C8W other_tor_1 N12 C11 C9 C23 90.000 10.0 1 -C8W const_sp2_sp2_1 C14 C13 S3 C4 0.000 5.0 2 -C8W const_16 S3 C13 N10 C8 180.000 10.0 2 -C8W const_17 S3 C13 C14 C15 0.000 10.0 2 -C8W const_24 C15 C14 C23 C21 0.000 10.0 2 -C8W const_10 C13 C14 C15 N16 180.000 10.0 2 -C8W const_sp2_sp2_8 N16 C15 C4 C5 0.000 5.0 2 -C8W sp2_sp2_9 C4 C15 N16 H12 180.000 5.0 2 -C8W const_55 O24 C18 C19 C20 180.000 10.0 2 -C8W const_29 C18 C19 C20 C21 0.000 10.0 2 -C8W const_34 C19 C20 C21 C23 180.000 10.0 2 +C8W sp3_sp3_1 O2 C1 C27 C28 180.000 10.0 3 +C8W sp2_sp3_1 C27 C1 O2 C17 180.000 20.0 3 +C8W const_0 C23 C21 C22 C17 180.000 0.0 1 +C8W sp2_sp2_1 C20 C21 C23 C14 180.000 5.0 2 +C8W const_1 O2 C17 C22 C21 180.000 0.0 1 +C8W sp3_sp3_2 C1 C27 C28 C29 180.000 10.0 3 +C8W sp2_sp2_2 C22 C17 O2 C1 180.000 5.0 2 +C8W const_2 C5 C4 S3 C13 180.000 0.0 1 +C8W sp2_sp2_3 S3 C4 C5 N6 0.000 5.0 2 +C8W sp2_sp2_4 O26 C5 N6 H3 0.000 5.0 2 +C8W const_3 O2 C17 C18 O24 0.000 0.0 1 +C8W sp2_sp2_5 C19 C18 O24 C25 180.000 5.0 2 +C8W sp2_sp3_2 H14 C25 O24 C18 -60.000 20.0 3 +C8W sp2_sp3_3 O31 C29 C28 C27 120.000 20.0 6 +C8W sp2_sp2_6 N10 C8 N7 H10 0.000 5.0 2 +C8W const_4 N7 C8 N10 C13 180.000 0.0 1 +C8W const_5 N7 C8 C9 C11 0.000 0.0 1 +C8W const_6 C14 C23 C9 C11 180.000 0.0 1 +C8W const_7 C14 C13 S3 C4 0.000 0.0 1 +C8W const_8 S3 C13 N10 C8 180.000 0.0 1 +C8W const_9 S3 C13 C14 C15 0.000 0.0 1 +C8W const_10 C15 C14 C23 C21 0.000 0.0 1 +C8W const_11 C13 C14 C15 N16 180.000 0.0 1 +C8W const_12 N16 C15 C4 C5 0.000 0.0 1 +C8W sp2_sp2_7 C4 C15 N16 H12 180.000 5.0 2 +C8W const_13 O24 C18 C19 C20 180.000 0.0 1 +C8W const_14 C18 C19 C20 C21 0.000 0.0 1 +C8W const_15 C19 C20 C21 C23 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -C8W plan-1 C11 0.020 -C8W plan-1 C13 0.020 -C8W plan-1 C14 0.020 -C8W plan-1 C15 0.020 -C8W plan-1 C21 0.020 -C8W plan-1 C23 0.020 -C8W plan-1 C4 0.020 -C8W plan-1 C5 0.020 -C8W plan-1 C8 0.020 -C8W plan-1 C9 0.020 -C8W plan-1 N10 0.020 -C8W plan-1 N16 0.020 -C8W plan-1 N7 0.020 -C8W plan-1 S3 0.020 -C8W plan-2 C17 0.020 -C8W plan-2 C18 0.020 -C8W plan-2 C19 0.020 -C8W plan-2 C20 0.020 -C8W plan-2 C21 0.020 -C8W plan-2 C22 0.020 -C8W plan-2 C23 0.020 -C8W plan-2 H5 0.020 -C8W plan-2 H6 0.020 -C8W plan-2 H7 0.020 -C8W plan-2 O2 0.020 -C8W plan-2 O24 0.020 -C8W plan-3 C5 0.020 -C8W plan-3 H3 0.020 -C8W plan-3 H4 0.020 -C8W plan-3 N6 0.020 -C8W plan-4 C4 0.020 -C8W plan-4 C5 0.020 -C8W plan-4 N6 0.020 -C8W plan-4 O26 0.020 -C8W plan-5 C8 0.020 -C8W plan-5 H10 0.020 -C8W plan-5 H11 0.020 -C8W plan-5 N7 0.020 -C8W plan-6 C15 0.020 -C8W plan-6 H12 0.020 -C8W plan-6 H13 0.020 -C8W plan-6 N16 0.020 -C8W plan-7 C28 0.020 -C8W plan-7 C29 0.020 -C8W plan-7 O30 0.020 -C8W plan-7 O31 0.020 +C8W plan-1 C17 0.020 +C8W plan-1 C18 0.020 +C8W plan-1 C19 0.020 +C8W plan-1 C20 0.020 +C8W plan-1 C21 0.020 +C8W plan-1 C22 0.020 +C8W plan-1 C23 0.020 +C8W plan-1 H5 0.020 +C8W plan-1 H6 0.020 +C8W plan-1 H7 0.020 +C8W plan-1 O2 0.020 +C8W plan-1 O24 0.020 +C8W plan-2 C13 0.020 +C8W plan-2 C14 0.020 +C8W plan-2 C15 0.020 +C8W plan-2 C23 0.020 +C8W plan-2 C4 0.020 +C8W plan-2 C5 0.020 +C8W plan-2 N10 0.020 +C8W plan-2 N16 0.020 +C8W plan-2 S3 0.020 +C8W plan-3 C11 0.020 +C8W plan-3 C13 0.020 +C8W plan-3 C14 0.020 +C8W plan-3 C15 0.020 +C8W plan-3 C21 0.020 +C8W plan-3 C23 0.020 +C8W plan-3 C8 0.020 +C8W plan-3 C9 0.020 +C8W plan-3 N10 0.020 +C8W plan-3 N7 0.020 +C8W plan-3 S3 0.020 +C8W plan-4 C5 0.020 +C8W plan-4 H3 0.020 +C8W plan-4 H4 0.020 +C8W plan-4 N6 0.020 +C8W plan-5 C4 0.020 +C8W plan-5 C5 0.020 +C8W plan-5 N6 0.020 +C8W plan-5 O26 0.020 +C8W plan-6 C8 0.020 +C8W plan-6 H10 0.020 +C8W plan-6 H11 0.020 +C8W plan-6 N7 0.020 +C8W plan-7 C15 0.020 +C8W plan-7 H12 0.020 +C8W plan-7 H13 0.020 +C8W plan-7 N16 0.020 +C8W plan-8 C28 0.020 +C8W plan-8 C29 0.020 +C8W plan-8 O30 0.020 +C8W plan-8 O31 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +C8W ring-1 C19 YES +C8W ring-1 C20 YES +C8W ring-1 C21 YES +C8W ring-1 C22 YES +C8W ring-1 C17 YES +C8W ring-1 C18 YES +C8W ring-2 C13 YES +C8W ring-2 C14 YES +C8W ring-2 C15 YES +C8W ring-2 S3 YES +C8W ring-2 C4 YES +C8W ring-3 C8 YES +C8W ring-3 C9 YES +C8W ring-3 C13 YES +C8W ring-3 C14 YES +C8W ring-3 N10 YES +C8W ring-3 C23 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -C8W InChI InChI 1.03 InChI=1S/C20H19N5O5S/c1-29-11-5-4-9(7-12(11)30-6-2-3-13(26)27)14-10(8-21)18(23)25-20-15(14)16(22)17(31-20)19(24)28/h4-5,7H,2-3,6,22H2,1H3,(H2,23,25)(H2,24,28)(H,26,27) -C8W InChIKey InChI 1.03 AOCGBLZWUILERQ-UHFFFAOYSA-N -C8W SMILES_CANONICAL CACTVS 3.385 COc1ccc(cc1OCCCC(O)=O)c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23 -C8W SMILES CACTVS 3.385 COc1ccc(cc1OCCCC(O)=O)c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23 -C8W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 COc1ccc(cc1OCCCC(=O)O)c2c(c(nc3c2c(c(s3)C(=O)N)N)N)C#N -C8W SMILES "OpenEye OEToolkits" 2.0.6 COc1ccc(cc1OCCCC(=O)O)c2c(c(nc3c2c(c(s3)C(=O)N)N)N)C#N +C8W InChI InChI 1.03 "InChI=1S/C20H19N5O5S/c1-29-11-5-4-9(7-12(11)30-6-2-3-13(26)27)14-10(8-21)18(23)25-20-15(14)16(22)17(31-20)19(24)28/h4-5,7H,2-3,6,22H2,1H3,(H2,23,25)(H2,24,28)(H,26,27)" +C8W InChIKey InChI 1.03 AOCGBLZWUILERQ-UHFFFAOYSA-N +C8W SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1OCCCC(O)=O)c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23" +C8W SMILES CACTVS 3.385 "COc1ccc(cc1OCCCC(O)=O)c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23" +C8W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1OCCCC(=O)O)c2c(c(nc3c2c(c(s3)C(=O)N)N)N)C#N" +C8W SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1OCCCC(=O)O)c2c(c(nc3c2c(c(s3)C(=O)N)N)N)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -C8W acedrg 243 "dictionary generator" -C8W acedrg_database 11 "data source" -C8W rdkit 2017.03.2 "Chemoinformatics tool" -C8W refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +C8W acedrg 326 "dictionary generator" +C8W acedrg_database 12 "data source" +C8W rdkit 2023.03.3 "Chemoinformatics tool" +C8W servalcat 0.4.120 'optimization tool' diff --git a/c/C8Y.cif b/c/C8Y.cif index 0c76ed2fe..519eea48d 100644 --- a/c/C8Y.cif +++ b/c/C8Y.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,81 +7,114 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -C8Y C8Y (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carbonitrile NON-POLYMER 26 16 . -# +C8Y C8Y "(2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carbonitrile" NON-POLYMER 26 16 . + data_comp_C8Y -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -C8Y OAE O O 0 10.063 -1.424 1.041 -C8Y SAP S S3 0 8.861 -1.041 0.335 -C8Y OAC O O 0 7.813 -2.031 0.446 -C8Y OAD O OS -1 8.408 0.284 0.695 -C8Y OAL O O2 0 9.241 -0.963 -1.181 -C8Y NAK N NT1 0 9.709 -2.245 -1.653 -C8Y CAN C CH1 0 10.818 -2.153 -2.625 -C8Y CAI C CH2 0 12.173 -1.959 -1.940 -C8Y CAH C CH2 0 12.394 -0.520 -1.501 -C8Y CAM C CH1 0 12.174 0.479 -2.627 -C8Y CAF C CSP 0 13.264 0.382 -3.615 -C8Y NAA N NSP 0 14.115 0.252 -4.376 -C8Y NAO N NR6 0 10.862 0.265 -3.265 -C8Y CAG C C1 0 9.948 1.261 -3.421 -C8Y OAB O O 0 10.085 2.421 -3.066 -C8Y CAJ C CH2 0 10.604 -1.105 -3.736 -C8Y H1 H H 0 8.989 -2.685 -1.996 -C8Y H2 H H 0 10.858 -3.032 -3.075 -C8Y H3 H H 0 12.221 -2.546 -1.155 -C8Y H4 H H 0 12.887 -2.225 -2.558 -C8Y H5 H H 0 13.312 -0.423 -1.166 -C8Y H6 H H 0 11.784 -0.308 -0.763 -C8Y H7 H H 0 12.206 1.387 -2.242 -C8Y H8 H H 0 9.112 1.042 -3.853 -C8Y H9 H H 0 9.684 -1.172 -4.062 -C8Y H10 H H 0 11.199 -1.307 -4.487 +C8Y OAE O1 O O 0 10.142 -1.693 1.165 +C8Y SAP S1 S S3 0 8.932 -1.176 0.570 +C8Y OAC O2 O O 0 7.816 -2.092 0.571 +C8Y OAD O3 O OS -1 8.604 0.178 0.949 +C8Y OAL O4 O O2 0 9.318 -1.041 -1.011 +C8Y NAK N1 N N31 0 9.649 -2.280 -1.684 +C8Y CAN C1 C CH1 0 10.812 -2.155 -2.603 +C8Y CAI C2 C CH2 0 12.170 -1.934 -1.923 +C8Y CAH C3 C CH2 0 12.446 -0.469 -1.555 +C8Y CAM C4 C CH1 0 12.140 0.539 -2.678 +C8Y CAF C5 C CSP 0 13.234 0.601 -3.661 +C8Y NAA N2 N NSP 0 14.081 0.650 -4.423 +C8Y NAO N3 N NH0 0 10.845 0.277 -3.339 +C8Y CAG C6 C C1 0 9.941 1.285 -3.580 +C8Y OAB O5 O O 0 10.068 2.465 -3.298 +C8Y CAJ C7 C CH2 0 10.600 -1.124 -3.736 +C8Y H1 H1 H H 0 9.817 -2.881 -1.019 +C8Y H2 H2 H H 0 10.856 -3.048 -3.029 +C8Y H3 H3 H H 0 12.882 -2.250 -2.524 +C8Y H4 H4 H H 0 12.208 -2.479 -1.104 +C8Y H5 H5 H H 0 11.906 -0.234 -0.770 +C8Y H6 H6 H H 0 13.389 -0.379 -1.300 +C8Y H7 H7 H H 0 12.106 1.419 -2.242 +C8Y H8 H8 H H 0 9.114 1.056 -4.018 +C8Y H9 H9 H H 0 11.196 -1.350 -4.476 +C8Y H10 H10 H H 0 9.683 -1.211 -4.059 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +C8Y OAE O(SO3) +C8Y SAP S(ON)(O)3 +C8Y OAC O(SO3) +C8Y OAD O(SO3) +C8Y OAL O(NC[6]H)(SO3) +C8Y NAK N(C[6]C[6]2H)(OS)(H) +C8Y CAN C[6](C[6]C[6]HH)(C[6]N[6]HH)(NHO)(H){1|C<3>,1|C<4>,2|H<1>} +C8Y CAI C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<2>,1|N<3>,3|H<1>} +C8Y CAH C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>} +C8Y CAM C[6](C[6]C[6]HH)(N[6]C[6]C)(CN)(H){1|C<4>,4|H<1>} +C8Y CAF C(C[6]C[6]N[6]H)(N) +C8Y NAA N(CC[6]) +C8Y NAO N[6](C[6]C[6]CH)(C[6]C[6]HH)(CHO){1|C<4>,1|N<3>,3|H<1>} +C8Y CAG C(N[6]C[6]2)(H)(O) +C8Y OAB O(CN[6]H) +C8Y CAJ C[6](C[6]C[6]HN)(N[6]C[6]C)(H)2{1|C<2>,1|C<4>,3|H<1>} +C8Y H1 H(NC[6]O) +C8Y H2 H(C[6]C[6]2N) +C8Y H3 H(C[6]C[6]2H) +C8Y H4 H(C[6]C[6]2H) +C8Y H5 H(C[6]C[6]2H) +C8Y H6 H(C[6]C[6]2H) +C8Y H7 H(C[6]C[6]N[6]C) +C8Y H8 H(CN[6]O) +C8Y H9 H(C[6]C[6]N[6]H) +C8Y H10 H(C[6]C[6]N[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -C8Y CAF NAA TRIPLE n 1.149 0.0200 1.149 0.0200 -C8Y CAM CAF SINGLE n 1.474 0.0100 1.474 0.0100 -C8Y NAO CAJ SINGLE n 1.466 0.0100 1.466 0.0100 -C8Y CAN CAJ SINGLE n 1.535 0.0119 1.535 0.0119 -C8Y CAM NAO SINGLE n 1.468 0.0115 1.468 0.0115 -C8Y NAO CAG SINGLE n 1.349 0.0162 1.349 0.0162 -C8Y CAH CAM SINGLE n 1.515 0.0200 1.515 0.0200 -C8Y CAG OAB DOUBLE n 1.219 0.0134 1.219 0.0134 -C8Y CAN CAI SINGLE n 1.527 0.0100 1.527 0.0100 -C8Y NAK CAN SINGLE n 1.473 0.0119 1.473 0.0119 -C8Y CAI CAH SINGLE n 1.519 0.0120 1.519 0.0120 -C8Y OAL NAK SINGLE n 1.442 0.0156 1.442 0.0156 -C8Y SAP OAC DOUBLE n 1.446 0.0158 1.446 0.0158 -C8Y SAP OAL SINGLE n 1.562 0.0200 1.562 0.0200 -C8Y OAE SAP DOUBLE n 1.446 0.0158 1.446 0.0158 -C8Y SAP OAD SINGLE n 1.446 0.0158 1.446 0.0158 -C8Y NAK H1 SINGLE n 1.036 0.0160 0.909 0.0200 -C8Y CAN H2 SINGLE n 1.089 0.0100 0.988 0.0199 -C8Y CAI H3 SINGLE n 1.089 0.0100 0.981 0.0129 -C8Y CAI H4 SINGLE n 1.089 0.0100 0.981 0.0129 -C8Y CAH H5 SINGLE n 1.089 0.0100 0.981 0.0166 -C8Y CAH H6 SINGLE n 1.089 0.0100 0.981 0.0166 -C8Y CAM H7 SINGLE n 1.089 0.0100 0.988 0.0200 -C8Y CAG H8 SINGLE n 1.082 0.0130 0.967 0.0200 -C8Y CAJ H9 SINGLE n 1.089 0.0100 0.979 0.0148 -C8Y CAJ H10 SINGLE n 1.089 0.0100 0.979 0.0148 +C8Y CAF NAA TRIPLE n 1.140 0.0112 1.140 0.0112 +C8Y CAM CAF SINGLE n 1.470 0.0100 1.470 0.0100 +C8Y NAO CAJ SINGLE n 1.466 0.0100 1.466 0.0100 +C8Y CAN CAJ SINGLE n 1.534 0.0128 1.534 0.0128 +C8Y CAM NAO SINGLE n 1.464 0.0100 1.464 0.0100 +C8Y NAO CAG SINGLE n 1.350 0.0167 1.350 0.0167 +C8Y CAH CAM SINGLE n 1.519 0.0188 1.519 0.0188 +C8Y CAG OAB DOUBLE n 1.217 0.0122 1.217 0.0122 +C8Y CAN CAI SINGLE n 1.526 0.0100 1.526 0.0100 +C8Y NAK CAN SINGLE n 1.475 0.0131 1.475 0.0131 +C8Y CAI CAH SINGLE n 1.527 0.0119 1.527 0.0119 +C8Y OAL NAK SINGLE n 1.443 0.0100 1.443 0.0100 +C8Y SAP OAC DOUBLE n 1.444 0.0100 1.444 0.0100 +C8Y SAP OAL SINGLE n 1.626 0.0200 1.626 0.0200 +C8Y OAE SAP DOUBLE n 1.444 0.0100 1.444 0.0100 +C8Y SAP OAD SINGLE n 1.444 0.0100 1.444 0.0100 +C8Y NAK H1 SINGLE n 1.018 0.0520 0.902 0.0200 +C8Y CAN H2 SINGLE n 1.092 0.0100 0.990 0.0198 +C8Y CAI H3 SINGLE n 1.092 0.0100 0.984 0.0109 +C8Y CAI H4 SINGLE n 1.092 0.0100 0.984 0.0109 +C8Y CAH H5 SINGLE n 1.092 0.0100 0.981 0.0162 +C8Y CAH H6 SINGLE n 1.092 0.0100 0.981 0.0162 +C8Y CAM H7 SINGLE n 1.092 0.0100 0.982 0.0140 +C8Y CAG H8 SINGLE n 1.085 0.0150 0.961 0.0200 +C8Y CAJ H9 SINGLE n 1.092 0.0100 0.976 0.0102 +C8Y CAJ H10 SINGLE n 1.092 0.0100 0.976 0.0102 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -90,53 +122,54 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -C8Y OAC SAP OAL 106.781 2.83 -C8Y OAC SAP OAE 112.746 1.50 -C8Y OAC SAP OAD 112.746 1.50 -C8Y OAL SAP OAE 106.781 2.83 -C8Y OAL SAP OAD 106.781 2.83 -C8Y OAE SAP OAD 112.746 1.50 -C8Y NAK OAL SAP 109.471 3.00 -C8Y CAN NAK OAL 107.266 2.92 -C8Y CAN NAK H1 112.476 3.00 -C8Y OAL NAK H1 107.495 3.00 -C8Y CAJ CAN CAI 109.934 1.50 -C8Y CAJ CAN NAK 111.865 2.42 -C8Y CAJ CAN H2 107.779 1.50 -C8Y CAI CAN NAK 111.865 2.42 -C8Y CAI CAN H2 107.655 1.50 -C8Y NAK CAN H2 107.382 1.55 -C8Y CAN CAI CAH 110.796 1.50 -C8Y CAN CAI H3 109.341 1.50 -C8Y CAN CAI H4 109.341 1.50 -C8Y CAH CAI H3 109.388 1.50 -C8Y CAH CAI H4 109.388 1.50 -C8Y H3 CAI H4 108.076 1.50 -C8Y CAM CAH CAI 111.240 1.94 -C8Y CAM CAH H5 109.014 1.50 -C8Y CAM CAH H6 109.014 1.50 -C8Y CAI CAH H5 109.388 1.50 -C8Y CAI CAH H6 109.388 1.50 -C8Y H5 CAH H6 107.988 1.50 -C8Y CAF CAM NAO 110.476 1.50 -C8Y CAF CAM CAH 109.549 1.94 -C8Y CAF CAM H7 107.865 1.50 -C8Y NAO CAM CAH 110.160 1.50 -C8Y NAO CAM H7 108.978 1.50 -C8Y CAH CAM H7 108.853 1.50 -C8Y NAA CAF CAM 177.116 1.87 -C8Y CAJ NAO CAM 114.775 2.92 -C8Y CAJ NAO CAG 122.936 1.50 -C8Y CAM NAO CAG 122.289 3.00 -C8Y NAO CAG OAB 124.923 1.50 -C8Y NAO CAG H8 117.532 3.00 -C8Y OAB CAG H8 117.545 3.00 -C8Y NAO CAJ CAN 110.160 1.50 -C8Y NAO CAJ H9 109.531 1.50 -C8Y NAO CAJ H10 109.531 1.50 -C8Y CAN CAJ H9 109.534 1.50 -C8Y CAN CAJ H10 109.534 1.50 -C8Y H9 CAJ H10 108.200 1.50 +C8Y OAC SAP OAL 103.436 3.00 +C8Y OAC SAP OAE 114.760 1.50 +C8Y OAC SAP OAD 114.760 1.50 +C8Y OAL SAP OAE 103.436 3.00 +C8Y OAL SAP OAD 103.436 3.00 +C8Y OAE SAP OAD 114.760 1.50 +C8Y NAK OAL SAP 109.881 3.00 +C8Y CAN NAK OAL 106.865 3.00 +C8Y CAN NAK H1 112.146 3.00 +C8Y OAL NAK H1 103.196 2.87 +C8Y CAJ CAN CAI 109.591 1.50 +C8Y CAJ CAN NAK 111.791 3.00 +C8Y CAJ CAN H2 108.243 1.74 +C8Y CAI CAN NAK 111.791 3.00 +C8Y CAI CAN H2 107.760 1.78 +C8Y NAK CAN H2 107.004 3.00 +C8Y CAN CAI CAH 110.633 1.80 +C8Y CAN CAI H3 109.360 1.50 +C8Y CAN CAI H4 109.360 1.50 +C8Y CAH CAI H3 109.375 1.50 +C8Y CAH CAI H4 109.375 1.50 +C8Y H3 CAI H4 108.064 1.50 +C8Y CAM CAH CAI 111.073 2.92 +C8Y CAM CAH H5 109.134 1.50 +C8Y CAM CAH H6 109.134 1.50 +C8Y CAI CAH H5 109.375 1.50 +C8Y CAI CAH H6 109.375 1.50 +C8Y H5 CAH H6 108.013 1.50 +C8Y CAF CAM NAO 110.127 2.66 +C8Y CAF CAM CAH 111.350 1.50 +C8Y CAF CAM H7 106.962 1.50 +C8Y NAO CAM CAH 110.123 2.57 +C8Y NAO CAM H7 108.315 1.50 +C8Y CAH CAM H7 108.722 3.00 +C8Y NAA CAF CAM 180.000 3.00 +C8Y CAJ NAO CAM 115.092 3.00 +C8Y CAJ NAO CAG 123.794 1.50 +C8Y CAM NAO CAG 121.114 1.50 +C8Y NAO CAG OAB 125.190 1.50 +C8Y NAO CAG H8 117.253 3.00 +C8Y OAB CAG H8 117.556 3.00 +C8Y NAO CAJ CAN 110.562 3.00 +C8Y NAO CAJ H9 109.503 1.50 +C8Y NAO CAJ H10 109.503 1.50 +C8Y CAN CAJ H9 109.302 1.50 +C8Y CAN CAJ H10 109.302 1.50 +C8Y H9 CAJ H10 108.638 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -147,16 +180,17 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -C8Y sp2_sp2_1 OAB CAG NAO CAJ 180.000 5.0 2 -C8Y sp2_sp3_4 CAG NAO CAJ CAN 180.000 10.0 6 -C8Y sp3_sp3_46 NAK OAL SAP OAC -60.000 10.0 3 -C8Y sp3_sp3_44 CAN NAK OAL SAP 60.000 10.0 3 -C8Y sp3_sp3_37 CAJ CAN NAK OAL 180.000 10.0 3 -C8Y sp3_sp3_2 NAO CAJ CAN NAK 180.000 10.0 3 -C8Y sp3_sp3_29 CAH CAI CAN NAK -60.000 10.0 3 -C8Y sp3_sp3_19 CAM CAH CAI CAN 60.000 10.0 3 -C8Y sp3_sp3_11 CAI CAH CAM CAF 60.000 10.0 3 -C8Y sp2_sp3_11 CAG NAO CAM CAF -60.000 10.0 6 +C8Y sp2_sp2_1 OAB CAG NAO CAJ 180.000 5.0 2 +C8Y sp2_sp3_1 CAG NAO CAJ CAN 180.000 20.0 6 +C8Y sp3_sp3_1 NAK OAL SAP OAC -60.000 10.0 3 +C8Y sp3_sp3_2 CAN NAK OAL SAP 60.000 10.0 3 +C8Y sp3_sp3_3 CAJ CAN NAK OAL 180.000 10.0 3 +C8Y sp3_sp3_4 NAO CAJ CAN NAK 180.000 10.0 3 +C8Y sp3_sp3_5 CAH CAI CAN NAK -60.000 10.0 3 +C8Y sp3_sp3_6 CAM CAH CAI CAN 60.000 10.0 3 +C8Y sp3_sp3_7 CAI CAH CAM CAF 60.000 10.0 3 +C8Y sp2_sp3_2 CAG NAO CAM CAF -60.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -165,42 +199,57 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -C8Y chir_1 SAP OAC OAE OAL both -C8Y chir_2 CAN NAK CAJ CAI negative -C8Y chir_3 CAM NAO CAF CAH positive -C8Y chir_4 NAK OAL CAN H1 both +C8Y chir_1 CAN NAK CAJ CAI negative +C8Y chir_2 CAM NAO CAF CAH positive +C8Y chir_3 SAP OAC OAE OAL both +C8Y chir_4 NAK OAL CAN H1 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -C8Y plan-1 CAG 0.020 -C8Y plan-1 CAJ 0.020 -C8Y plan-1 CAM 0.020 -C8Y plan-1 NAO 0.020 -C8Y plan-2 CAG 0.020 -C8Y plan-2 H8 0.020 -C8Y plan-2 NAO 0.020 -C8Y plan-2 OAB 0.020 +C8Y plan-1 CAG 0.020 +C8Y plan-1 CAJ 0.020 +C8Y plan-1 CAM 0.020 +C8Y plan-1 NAO 0.020 +C8Y plan-2 CAG 0.020 +C8Y plan-2 H8 0.020 +C8Y plan-2 NAO 0.020 +C8Y plan-2 OAB 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +C8Y ring-1 CAN NO +C8Y ring-1 CAI NO +C8Y ring-1 CAH NO +C8Y ring-1 CAM NO +C8Y ring-1 NAO NO +C8Y ring-1 CAJ NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -C8Y SMILES ACDLabs 12.01 O=S(O)(=O)ONC1CCC(C#N)N(C=O)C1 -C8Y InChI InChI 1.03 InChI=1S/C7H11N3O5S/c8-3-7-2-1-6(4-10(7)5-11)9-15-16(12,13)14/h5-7,9H,1-2,4H2,(H,12,13,14)/t6-,7+/m1/s1 -C8Y InChIKey InChI 1.03 QMRJJHLCVKRXGQ-RQJHMYQMSA-N -C8Y SMILES_CANONICAL CACTVS 3.385 O[S](=O)(=O)ON[C@@H]1CC[C@@H](C#N)N(C1)C=O -C8Y SMILES CACTVS 3.385 O[S](=O)(=O)ON[CH]1CC[CH](C#N)N(C1)C=O -C8Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C#N -C8Y SMILES "OpenEye OEToolkits" 2.0.6 C1CC(N(CC1NOS(=O)(=O)O)C=O)C#N +C8Y SMILES ACDLabs 12.01 "O=S(O)(=O)ONC1CCC(C#N)N(C=O)C1" +C8Y InChI InChI 1.03 "InChI=1S/C7H11N3O5S/c8-3-7-2-1-6(4-10(7)5-11)9-15-16(12,13)14/h5-7,9H,1-2,4H2,(H,12,13,14)/t6-,7+/m1/s1" +C8Y InChIKey InChI 1.03 QMRJJHLCVKRXGQ-RQJHMYQMSA-N +C8Y SMILES_CANONICAL CACTVS 3.385 "O[S](=O)(=O)ON[C@@H]1CC[C@@H](C#N)N(C1)C=O" +C8Y SMILES CACTVS 3.385 "O[S](=O)(=O)ON[CH]1CC[CH](C#N)N(C1)C=O" +C8Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C#N" +C8Y SMILES "OpenEye OEToolkits" 2.0.6 "C1CC(N(CC1NOS(=O)(=O)O)C=O)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -C8Y acedrg 243 "dictionary generator" -C8Y acedrg_database 11 "data source" -C8Y rdkit 2017.03.2 "Chemoinformatics tool" -C8Y refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +C8Y acedrg 326 "dictionary generator" +C8Y acedrg_database 12 "data source" +C8Y rdkit 2023.03.3 "Chemoinformatics tool" +C8Y servalcat 0.4.120 'optimization tool' diff --git a/c/C90.cif b/c/C90.cif index 43176f215..e36d26eca 100644 --- a/c/C90.cif +++ b/c/C90.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,149 +7,215 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -C90 C90 N-{(1S,2R)-2-hydroxy-1-[(hydroxyamino)carbonyl]propyl}-4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}benzamide NON-POLYMER 59 32 . -# +C90 C90 "N-{(1S,2R)-2-hydroxy-1-[(hydroxyamino)carbonyl]propyl}-4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}benzamide" NON-POLYMER 59 32 . + data_comp_C90 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -C90 C5 C CH2 0 -16.187 14.940 -3.346 -C90 C6 C CR6 0 -15.217 13.923 -2.786 -C90 C9 C CR6 0 -13.400 12.050 -1.774 -C90 C10 C CSP 0 -12.470 11.087 -1.251 -C90 O1 O O2 0 -19.905 15.169 -1.841 -C90 C11 C CSP 0 -11.739 10.266 -0.778 -C90 C12 C CR6 0 -10.923 9.253 -0.167 -C90 C19 C CH1 0 -7.723 2.996 1.051 -C90 C15 C CR6 0 -9.338 7.269 1.030 -C90 C16 C C 0 -8.502 6.203 1.682 -C90 C18 C CH1 0 -6.959 4.303 1.343 -C90 C21 C CH3 0 -7.801 2.666 -0.426 -C90 C22 C C 0 -5.549 4.293 0.736 -C90 CA1 C CH2 0 -18.948 15.502 -0.841 -C90 CA2 C CH2 0 -19.670 13.866 -2.365 -C90 CB1 C CH2 0 -17.528 15.338 -1.325 -C90 CB2 C CH2 0 -18.268 13.705 -2.902 -C90 N4 N NT 0 -17.522 14.952 -2.735 -C90 CC1 C CR16 0 -14.392 14.242 -1.715 -C90 CC2 C CR16 0 -15.110 12.659 -3.354 -C90 CD1 C CR16 0 -13.504 13.324 -1.212 -C90 CD2 C CR16 0 -14.224 11.736 -2.857 -C90 CE1 C CR16 0 -10.981 7.926 -0.607 -C90 CE2 C CR16 0 -10.061 9.564 0.890 -C90 CF1 C CR16 0 -10.200 6.950 -0.012 -C90 CF C CR16 0 -9.282 8.582 1.480 -C90 O16 O O 0 -8.582 6.022 2.897 -C90 N17 N NH1 0 -7.721 5.461 0.880 -C90 O20 O OH1 0 -7.085 1.924 1.746 -C90 N23 N NH1 0 -4.641 3.634 1.433 -C90 O22 O O 0 -5.317 4.866 -0.327 -C90 O24 O OH1 0 -3.326 3.568 0.988 -C90 H51 H H 0 -16.289 14.775 -4.308 -C90 H52 H H 0 -15.793 15.833 -3.244 -C90 H19 H H 0 -8.641 3.097 1.399 -C90 H18 H H 0 -6.853 4.371 2.325 -C90 H211 H H 0 -8.579 2.104 -0.592 -C90 H212 H H 0 -6.995 2.190 -0.697 -C90 H213 H H 0 -7.880 3.488 -0.942 -C90 HA11 H H 0 -19.087 16.429 -0.563 -C90 HA12 H H 0 -19.089 14.928 -0.061 -C90 HA21 H H 0 -20.310 13.691 -3.083 -C90 HA22 H H 0 -19.820 13.206 -1.658 -C90 HB11 H H 0 -17.079 14.647 -0.788 -C90 HB12 H H 0 -17.040 16.183 -1.211 -C90 HB21 H H 0 -18.305 13.467 -3.855 -C90 HB22 H H 0 -17.818 12.978 -2.419 -C90 HC1 H H 0 -14.450 15.098 -1.322 -C90 HC2 H H 0 -15.660 12.430 -4.086 -C90 HD1 H H 0 -12.959 13.558 -0.481 -C90 HD2 H H 0 -14.172 10.883 -3.251 -C90 HE1 H H 0 -11.555 7.694 -1.315 -C90 HE2 H H 0 -10.008 10.450 1.204 -C90 HF1 H H 0 -10.249 6.063 -0.322 -C90 HF H H 0 -8.707 8.809 2.189 -C90 HN17 H H 0 -7.656 5.677 0.035 -C90 HO20 H H 0 -7.262 1.976 2.574 -C90 HN23 H H 0 -4.829 3.219 2.181 -C90 HO24 H H 0 -3.266 2.913 0.423 +C90 C5 C5 C CH2 0 6.993 0.927 -1.804 +C90 C6 C6 C CR6 0 5.508 0.779 -1.579 +C90 C9 C9 C CR6 0 2.759 0.521 -1.151 +C90 C10 C10 C CSP 0 1.347 0.387 -0.929 +C90 O1 O1 O O2 0 9.267 -0.879 1.064 +C90 C11 C11 C CSP 0 0.172 0.272 -0.738 +C90 C12 C12 C CR6 0 -1.238 0.130 -0.501 +C90 C19 C19 C CH1 0 -8.663 0.562 0.176 +C90 C15 C15 C CR6 0 -4.001 -0.139 -0.047 +C90 C16 C16 C C 0 -5.485 -0.370 0.163 +C90 C18 C18 C CH1 0 -7.585 0.566 1.293 +C90 C21 C21 C CH3 0 -10.009 1.113 0.590 +C90 C22 C22 C C 0 -7.822 -0.544 2.335 +C90 CA1 CA1 C CH2 0 8.749 -1.839 0.135 +C90 CA2 CA2 C CH2 0 9.981 0.189 0.430 +C90 CB1 CB1 C CH2 0 7.931 -1.203 -0.967 +C90 CB2 CB2 C CH2 0 9.174 0.871 -0.652 +C90 N4 N4 N N30 0 7.828 0.264 -0.780 +C90 CC1 CC1 C CR16 0 4.888 1.445 -0.528 +C90 CC2 CC2 C CR16 0 4.730 -0.018 -2.414 +C90 CD1 CD1 C CR16 0 3.538 1.319 -0.316 +C90 CD2 CD2 C CR16 0 3.381 -0.146 -2.203 +C90 CE1 CE1 C CR16 0 -1.979 -0.841 -1.165 +C90 CE2 CE2 C CR16 0 -1.896 0.959 0.400 +C90 CF1 CF1 C CR16 0 -3.332 -0.981 -0.928 +C90 CF CF C CR16 0 -3.250 0.818 0.630 +C90 O16 O16 O O 0 -6.000 -1.439 -0.184 +C90 N17 N17 N NH1 0 -6.211 0.587 0.795 +C90 O20 O20 O OH1 0 -8.266 1.335 -0.957 +C90 N23 N23 N NH1 0 -7.722 -1.804 1.939 +C90 O22 O22 O O 0 -8.090 -0.226 3.501 +C90 O24 O24 O OH1 0 -7.909 -2.830 2.858 +C90 H51 H51 H H 0 7.229 0.580 -2.694 +C90 H52 H52 H H 0 7.206 1.887 -1.828 +C90 H19 H19 H H 0 -8.790 -0.374 -0.111 +C90 H18 H18 H H 0 -7.705 1.416 1.795 +C90 H211 H211 H H 0 -10.622 1.069 -0.163 +C90 H212 H212 H H 0 -9.911 2.039 0.871 +C90 H213 H213 H H 0 -10.366 0.587 1.326 +C90 HA11 HA11 H H 0 8.184 -2.476 0.622 +C90 HA12 HA12 H H 0 9.494 -2.342 -0.264 +C90 HA21 HA21 H H 0 10.225 0.852 1.110 +C90 HA22 HA22 H H 0 10.814 -0.161 0.040 +C90 HB11 HB11 H H 0 8.347 -1.402 -1.836 +C90 HB12 HB12 H H 0 7.033 -1.601 -0.967 +C90 HB21 HB21 H H 0 9.655 0.805 -1.506 +C90 HB22 HB22 H H 0 9.086 1.824 -0.429 +C90 HC1 HC1 H H 0 5.401 1.991 0.047 +C90 HC2 HC2 H H 0 5.135 -0.477 -3.133 +C90 HD1 HD1 H H 0 3.134 1.777 0.402 +C90 HD2 HD2 H H 0 2.869 -0.691 -2.778 +C90 HE1 HE1 H H 0 -1.552 -1.414 -1.780 +C90 HE2 HE2 H H 0 -1.412 1.624 0.861 +C90 HF1 HF1 H H 0 -3.810 -1.642 -1.399 +C90 HF HF H H 0 -3.667 1.394 1.245 +C90 HN17 HN17 H H 0 -5.854 1.375 0.894 +C90 HO20 HO20 H H 0 -7.668 0.923 -1.430 +C90 HN23 HN23 H H 0 -7.546 -2.066 1.117 +C90 HO24 HO24 H H 0 -8.764 -2.963 2.958 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +C90 C5 C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +C90 C6 C[6a](C[6a]C[6a]H)2(CN[6]HH){1|C<3>,2|H<1>} +C90 C9 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +C90 C10 C(C[6a]C[6a]2)(CC[6a]) +C90 O1 O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +C90 C11 C(C[6a]C[6a]2)(CC[6a]) +C90 C12 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +C90 C19 C(CCHN)(CH3)(OH)(H) +C90 C15 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +C90 C16 C(C[6a]C[6a]2)(NCH)(O) +C90 C18 C(CCHO)(CNO)(NCH)(H) +C90 C21 C(CCHO)(H)3 +C90 C22 C(CCHN)(NHO)(O) +C90 CA1 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +C90 CA2 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +C90 CB1 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +C90 CB2 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +C90 N4 N[6](C[6]C[6]HH)2(CC[6a]HH){1|O<2>,4|H<1>} +C90 CC1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +C90 CC2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +C90 CD1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +C90 CD2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +C90 CE1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +C90 CE2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +C90 CF1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +C90 CF C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +C90 O16 O(CC[6a]N) +C90 N17 N(CC[6a]O)(CCCH)(H) +C90 O20 O(CCCH)(H) +C90 N23 N(CCO)(OH)(H) +C90 O22 O(CCN) +C90 O24 O(NCH)(H) +C90 H51 H(CC[6a]N[6]H) +C90 H52 H(CC[6a]N[6]H) +C90 H19 H(CCCO) +C90 H18 H(CCCN) +C90 H211 H(CCHH) +C90 H212 H(CCHH) +C90 H213 H(CCHH) +C90 HA11 H(C[6]C[6]O[6]H) +C90 HA12 H(C[6]C[6]O[6]H) +C90 HA21 H(C[6]C[6]O[6]H) +C90 HA22 H(C[6]C[6]O[6]H) +C90 HB11 H(C[6]C[6]N[6]H) +C90 HB12 H(C[6]C[6]N[6]H) +C90 HB21 H(C[6]C[6]N[6]H) +C90 HB22 H(C[6]C[6]N[6]H) +C90 HC1 H(C[6a]C[6a]2) +C90 HC2 H(C[6a]C[6a]2) +C90 HD1 H(C[6a]C[6a]2) +C90 HD2 H(C[6a]C[6a]2) +C90 HE1 H(C[6a]C[6a]2) +C90 HE2 H(C[6a]C[6a]2) +C90 HF1 H(C[6a]C[6a]2) +C90 HF H(C[6a]C[6a]2) +C90 HN17 H(NCC) +C90 HO20 H(OC) +C90 HN23 H(NCO) +C90 HO24 H(ON) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -C90 CA2 CB2 SINGLE n 1.506 0.0100 1.506 0.0100 -C90 CB2 N4 SINGLE n 1.459 0.0100 1.459 0.0100 -C90 CC2 CD2 DOUBLE y 1.369 0.0100 1.369 0.0100 -C90 C6 CC2 SINGLE y 1.385 0.0100 1.385 0.0100 -C90 O1 CA2 SINGLE n 1.420 0.0100 1.420 0.0100 -C90 C5 N4 SINGLE n 1.462 0.0104 1.462 0.0104 -C90 C5 C6 SINGLE n 1.509 0.0100 1.509 0.0100 -C90 C9 CD2 SINGLE y 1.393 0.0105 1.393 0.0105 -C90 CB1 N4 SINGLE n 1.459 0.0100 1.459 0.0100 -C90 C6 CC1 DOUBLE y 1.385 0.0100 1.385 0.0100 -C90 O1 CA1 SINGLE n 1.420 0.0100 1.420 0.0100 -C90 C9 C10 SINGLE n 1.437 0.0100 1.437 0.0100 -C90 C9 CD1 DOUBLE y 1.393 0.0105 1.393 0.0105 -C90 CA1 CB1 SINGLE n 1.506 0.0100 1.506 0.0100 -C90 C22 O22 DOUBLE n 1.229 0.0102 1.229 0.0102 -C90 CC1 CD1 SINGLE y 1.369 0.0100 1.369 0.0100 -C90 C10 C11 TRIPLE n 1.196 0.0181 1.196 0.0181 -C90 CE1 CF1 SINGLE y 1.381 0.0100 1.381 0.0100 -C90 C12 CE1 DOUBLE y 1.396 0.0100 1.396 0.0100 -C90 C11 C12 SINGLE n 1.437 0.0100 1.437 0.0100 -C90 C19 C21 SINGLE n 1.513 0.0100 1.513 0.0100 -C90 C15 CF1 DOUBLE y 1.385 0.0100 1.385 0.0100 -C90 C12 CE2 SINGLE y 1.396 0.0100 1.396 0.0100 -C90 N23 O24 SINGLE n 1.389 0.0110 1.389 0.0110 -C90 C22 N23 SINGLE n 1.318 0.0100 1.318 0.0100 -C90 C18 C22 SINGLE n 1.532 0.0100 1.532 0.0100 -C90 C18 N17 SINGLE n 1.456 0.0100 1.456 0.0100 -C90 C16 N17 SINGLE n 1.337 0.0101 1.337 0.0101 -C90 C15 C16 SINGLE n 1.502 0.0100 1.502 0.0100 -C90 C15 CF SINGLE y 1.385 0.0100 1.385 0.0100 -C90 CE2 CF DOUBLE y 1.381 0.0100 1.381 0.0100 -C90 C19 C18 SINGLE n 1.539 0.0100 1.539 0.0100 -C90 C19 O20 SINGLE n 1.428 0.0100 1.428 0.0100 -C90 C16 O16 DOUBLE n 1.230 0.0114 1.230 0.0114 -C90 C5 H51 SINGLE n 1.089 0.0100 0.982 0.0103 -C90 C5 H52 SINGLE n 1.089 0.0100 0.982 0.0103 -C90 C19 H19 SINGLE n 1.089 0.0100 0.987 0.0200 -C90 C18 H18 SINGLE n 1.089 0.0100 0.991 0.0200 -C90 C21 H211 SINGLE n 1.089 0.0100 0.974 0.0145 -C90 C21 H212 SINGLE n 1.089 0.0100 0.974 0.0145 -C90 C21 H213 SINGLE n 1.089 0.0100 0.974 0.0145 -C90 CA1 HA11 SINGLE n 1.089 0.0100 0.978 0.0127 -C90 CA1 HA12 SINGLE n 1.089 0.0100 0.978 0.0127 -C90 CA2 HA21 SINGLE n 1.089 0.0100 0.978 0.0127 -C90 CA2 HA22 SINGLE n 1.089 0.0100 0.978 0.0127 -C90 CB1 HB11 SINGLE n 1.089 0.0100 0.983 0.0103 -C90 CB1 HB12 SINGLE n 1.089 0.0100 0.983 0.0103 -C90 CB2 HB21 SINGLE n 1.089 0.0100 0.983 0.0103 -C90 CB2 HB22 SINGLE n 1.089 0.0100 0.983 0.0103 -C90 CC1 HC1 SINGLE n 1.082 0.0130 0.943 0.0173 -C90 CC2 HC2 SINGLE n 1.082 0.0130 0.943 0.0173 -C90 CD1 HD1 SINGLE n 1.082 0.0130 0.941 0.0168 -C90 CD2 HD2 SINGLE n 1.082 0.0130 0.941 0.0168 -C90 CE1 HE1 SINGLE n 1.082 0.0130 0.941 0.0168 -C90 CE2 HE2 SINGLE n 1.082 0.0130 0.941 0.0168 -C90 CF1 HF1 SINGLE n 1.082 0.0130 0.941 0.0168 -C90 CF HF SINGLE n 1.082 0.0130 0.941 0.0168 -C90 N17 HN17 SINGLE n 1.016 0.0100 0.872 0.0200 -C90 O20 HO20 SINGLE n 0.970 0.0120 0.848 0.0200 -C90 N23 HN23 SINGLE n 1.016 0.0100 0.875 0.0200 -C90 O24 HO24 SINGLE n 0.970 0.0120 0.867 0.0200 +C90 CA2 CB2 SINGLE n 1.506 0.0113 1.506 0.0113 +C90 CB2 N4 SINGLE n 1.460 0.0124 1.460 0.0124 +C90 CC2 CD2 DOUBLE y 1.372 0.0100 1.372 0.0100 +C90 C6 CC2 SINGLE y 1.390 0.0115 1.390 0.0115 +C90 O1 CA2 SINGLE n 1.420 0.0130 1.420 0.0130 +C90 C5 N4 SINGLE n 1.464 0.0100 1.464 0.0100 +C90 C5 C6 SINGLE n 1.506 0.0100 1.506 0.0100 +C90 C9 CD2 SINGLE y 1.393 0.0121 1.393 0.0121 +C90 CB1 N4 SINGLE n 1.460 0.0124 1.460 0.0124 +C90 C6 CC1 DOUBLE y 1.390 0.0115 1.390 0.0115 +C90 O1 CA1 SINGLE n 1.420 0.0130 1.420 0.0130 +C90 C9 C10 SINGLE n 1.436 0.0111 1.436 0.0111 +C90 C9 CD1 DOUBLE y 1.393 0.0121 1.393 0.0121 +C90 CA1 CB1 SINGLE n 1.506 0.0113 1.506 0.0113 +C90 C22 O22 DOUBLE n 1.235 0.0159 1.235 0.0159 +C90 CC1 CD1 SINGLE y 1.372 0.0100 1.372 0.0100 +C90 C10 C11 TRIPLE n 1.196 0.0158 1.196 0.0158 +C90 CE1 CF1 SINGLE y 1.381 0.0100 1.381 0.0100 +C90 C12 CE1 DOUBLE y 1.393 0.0121 1.393 0.0121 +C90 C11 C12 SINGLE n 1.436 0.0111 1.436 0.0111 +C90 C19 C21 SINGLE n 1.508 0.0116 1.508 0.0116 +C90 C15 CF1 DOUBLE y 1.386 0.0100 1.386 0.0100 +C90 C12 CE2 SINGLE y 1.393 0.0121 1.393 0.0121 +C90 N23 O24 SINGLE n 1.389 0.0140 1.389 0.0140 +C90 C22 N23 SINGLE n 1.318 0.0100 1.318 0.0100 +C90 C18 C22 SINGLE n 1.528 0.0111 1.528 0.0111 +C90 C18 N17 SINGLE n 1.454 0.0100 1.454 0.0100 +C90 C16 N17 SINGLE n 1.336 0.0139 1.336 0.0139 +C90 C15 C16 SINGLE n 1.501 0.0108 1.501 0.0108 +C90 C15 CF SINGLE y 1.386 0.0100 1.386 0.0100 +C90 CE2 CF DOUBLE y 1.381 0.0100 1.381 0.0100 +C90 C19 C18 SINGLE n 1.540 0.0100 1.540 0.0100 +C90 C19 O20 SINGLE n 1.426 0.0100 1.426 0.0100 +C90 C16 O16 DOUBLE n 1.230 0.0143 1.230 0.0143 +C90 C5 H51 SINGLE n 1.092 0.0100 0.982 0.0141 +C90 C5 H52 SINGLE n 1.092 0.0100 0.982 0.0141 +C90 C19 H19 SINGLE n 1.092 0.0100 0.988 0.0200 +C90 C18 H18 SINGLE n 1.092 0.0100 0.991 0.0200 +C90 C21 H211 SINGLE n 1.092 0.0100 0.972 0.0156 +C90 C21 H212 SINGLE n 1.092 0.0100 0.972 0.0156 +C90 C21 H213 SINGLE n 1.092 0.0100 0.972 0.0156 +C90 CA1 HA11 SINGLE n 1.092 0.0100 0.981 0.0188 +C90 CA1 HA12 SINGLE n 1.092 0.0100 0.981 0.0188 +C90 CA2 HA21 SINGLE n 1.092 0.0100 0.981 0.0188 +C90 CA2 HA22 SINGLE n 1.092 0.0100 0.981 0.0188 +C90 CB1 HB11 SINGLE n 1.092 0.0100 0.982 0.0103 +C90 CB1 HB12 SINGLE n 1.092 0.0100 0.982 0.0103 +C90 CB2 HB21 SINGLE n 1.092 0.0100 0.982 0.0103 +C90 CB2 HB22 SINGLE n 1.092 0.0100 0.982 0.0103 +C90 CC1 HC1 SINGLE n 1.085 0.0150 0.944 0.0143 +C90 CC2 HC2 SINGLE n 1.085 0.0150 0.944 0.0143 +C90 CD1 HD1 SINGLE n 1.085 0.0150 0.943 0.0163 +C90 CD2 HD2 SINGLE n 1.085 0.0150 0.943 0.0163 +C90 CE1 HE1 SINGLE n 1.085 0.0150 0.943 0.0163 +C90 CE2 HE2 SINGLE n 1.085 0.0150 0.943 0.0163 +C90 CF1 HF1 SINGLE n 1.085 0.0150 0.942 0.0169 +C90 CF HF SINGLE n 1.085 0.0150 0.942 0.0169 +C90 N17 HN17 SINGLE n 1.013 0.0120 0.876 0.0200 +C90 O20 HO20 SINGLE n 0.972 0.0180 0.864 0.0200 +C90 N23 HN23 SINGLE n 1.013 0.0120 0.878 0.0200 +C90 O24 HO24 SINGLE n 0.972 0.0180 0.871 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -158,110 +223,111 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -C90 N4 C5 C6 113.287 1.50 -C90 N4 C5 H51 108.958 1.50 -C90 N4 C5 H52 108.958 1.50 -C90 C6 C5 H51 109.108 1.50 -C90 C6 C5 H52 109.108 1.50 -C90 H51 C5 H52 107.841 1.50 -C90 CC2 C6 C5 120.702 1.50 -C90 CC2 C6 CC1 118.595 1.50 -C90 C5 C6 CC1 120.694 1.50 -C90 CD2 C9 C10 120.744 1.50 -C90 CD2 C9 CD1 118.512 1.50 -C90 C10 C9 CD1 120.744 1.50 -C90 C9 C10 C11 177.489 1.61 -C90 CA2 O1 CA1 109.829 1.50 -C90 C10 C11 C12 177.489 1.61 -C90 CE1 C12 C11 120.744 1.50 -C90 CE1 C12 CE2 118.511 1.50 -C90 C11 C12 CE2 120.744 1.50 -C90 C21 C19 C18 112.076 1.65 -C90 C21 C19 O20 109.779 2.11 -C90 C21 C19 H19 108.799 1.50 -C90 C18 C19 O20 108.919 1.50 -C90 C18 C19 H19 108.267 2.06 -C90 O20 C19 H19 108.878 1.50 -C90 CF1 C15 C16 120.519 2.80 -C90 CF1 C15 CF 118.961 1.50 -C90 C16 C15 CF 120.519 2.80 -C90 N17 C16 C15 116.740 1.50 -C90 N17 C16 O16 122.394 1.50 -C90 C15 C16 O16 120.865 1.50 -C90 C22 C18 N17 110.342 2.62 -C90 C22 C18 C19 111.511 2.91 -C90 C22 C18 H18 108.061 1.50 -C90 N17 C18 C19 111.308 2.28 -C90 N17 C18 H18 108.209 1.50 -C90 C19 C18 H18 108.179 1.50 -C90 C19 C21 H211 109.564 1.50 -C90 C19 C21 H212 109.564 1.50 -C90 C19 C21 H213 109.564 1.50 -C90 H211 C21 H212 109.425 1.50 -C90 H211 C21 H213 109.425 1.50 -C90 H212 C21 H213 109.425 1.50 -C90 O22 C22 N23 123.949 1.50 -C90 O22 C22 C18 120.878 1.50 -C90 N23 C22 C18 115.173 1.50 -C90 O1 CA1 CB1 111.652 1.50 -C90 O1 CA1 HA11 109.195 1.50 -C90 O1 CA1 HA12 109.195 1.50 -C90 CB1 CA1 HA11 109.301 1.50 -C90 CB1 CA1 HA12 109.301 1.50 -C90 HA11 CA1 HA12 108.175 1.50 -C90 CB2 CA2 O1 111.652 1.50 -C90 CB2 CA2 HA21 109.301 1.50 -C90 CB2 CA2 HA22 109.301 1.50 -C90 O1 CA2 HA21 109.195 1.50 -C90 O1 CA2 HA22 109.195 1.50 -C90 HA21 CA2 HA22 108.175 1.50 -C90 N4 CB1 CA1 109.992 1.50 -C90 N4 CB1 HB11 109.660 1.50 -C90 N4 CB1 HB12 109.660 1.50 -C90 CA1 CB1 HB11 109.668 1.50 -C90 CA1 CB1 HB12 109.668 1.50 -C90 HB11 CB1 HB12 108.316 1.50 -C90 CA2 CB2 N4 109.992 1.50 -C90 CA2 CB2 HB21 109.668 1.50 -C90 CA2 CB2 HB22 109.668 1.50 -C90 N4 CB2 HB21 109.660 1.50 -C90 N4 CB2 HB22 109.660 1.50 -C90 HB21 CB2 HB22 108.316 1.50 -C90 CB2 N4 C5 111.554 1.50 -C90 CB2 N4 CB1 108.505 1.50 -C90 C5 N4 CB1 111.554 1.50 -C90 C6 CC1 CD1 120.713 1.50 -C90 C6 CC1 HC1 119.664 1.50 -C90 CD1 CC1 HC1 119.623 1.50 -C90 CD2 CC2 C6 120.713 1.50 -C90 CD2 CC2 HC2 119.623 1.50 -C90 C6 CC2 HC2 119.664 1.50 -C90 C9 CD1 CC1 120.740 1.50 -C90 C9 CD1 HD1 119.678 1.50 -C90 CC1 CD1 HD1 119.576 1.50 -C90 CC2 CD2 C9 120.740 1.50 -C90 CC2 CD2 HD2 119.576 1.50 -C90 C9 CD2 HD2 119.678 1.50 -C90 CF1 CE1 C12 120.739 1.50 -C90 CF1 CE1 HE1 119.576 1.50 -C90 C12 CE1 HE1 119.678 1.50 -C90 C12 CE2 CF 120.739 1.50 -C90 C12 CE2 HE2 119.678 1.50 -C90 CF CE2 HE2 119.576 1.50 -C90 CE1 CF1 C15 120.531 1.50 -C90 CE1 CF1 HF1 119.637 1.50 -C90 C15 CF1 HF1 119.831 1.50 -C90 C15 CF CE2 120.531 1.50 -C90 C15 CF HF 119.831 1.50 -C90 CE2 CF HF 119.637 1.50 -C90 C18 N17 C16 121.852 1.50 -C90 C18 N17 HN17 118.788 1.91 -C90 C16 N17 HN17 119.360 1.94 -C90 C19 O20 HO20 109.608 2.55 -C90 O24 N23 C22 120.051 1.50 -C90 O24 N23 HN23 117.829 2.59 -C90 C22 N23 HN23 122.120 2.48 -C90 N23 O24 HO24 108.051 2.18 +C90 N4 C5 C6 113.381 1.82 +C90 N4 C5 H51 108.907 1.50 +C90 N4 C5 H52 108.907 1.50 +C90 C6 C5 H51 109.210 1.50 +C90 C6 C5 H52 109.210 1.50 +C90 H51 C5 H52 107.874 3.00 +C90 CC2 C6 C5 120.638 1.61 +C90 CC2 C6 CC1 118.723 1.50 +C90 C5 C6 CC1 120.634 1.61 +C90 CD2 C9 C10 120.682 1.50 +C90 CD2 C9 CD1 118.636 1.50 +C90 C10 C9 CD1 120.682 1.50 +C90 C9 C10 C11 180.000 3.00 +C90 CA2 O1 CA1 109.840 1.50 +C90 C10 C11 C12 180.000 3.00 +C90 CE1 C12 C11 120.702 1.50 +C90 CE1 C12 CE2 118.596 1.50 +C90 C11 C12 CE2 120.701 1.50 +C90 C21 C19 C18 112.541 2.53 +C90 C21 C19 O20 109.974 3.00 +C90 C21 C19 H19 109.170 2.61 +C90 C18 C19 O20 109.366 3.00 +C90 C18 C19 H19 108.068 3.00 +C90 O20 C19 H19 109.323 1.86 +C90 CF1 C15 C16 120.492 3.00 +C90 CF1 C15 CF 119.016 1.50 +C90 C16 C15 CF 120.492 3.00 +C90 N17 C16 C15 116.715 1.52 +C90 N17 C16 O16 122.301 1.57 +C90 C15 C16 O16 120.984 1.50 +C90 C22 C18 N17 110.703 3.00 +C90 C22 C18 C19 111.013 1.50 +C90 C22 C18 H18 108.054 1.98 +C90 N17 C18 C19 113.358 1.50 +C90 N17 C18 H18 108.164 1.50 +C90 C19 C18 H18 107.919 1.50 +C90 C19 C21 H211 109.532 1.50 +C90 C19 C21 H212 109.532 1.50 +C90 C19 C21 H213 109.532 1.50 +C90 H211 C21 H212 109.425 1.50 +C90 H211 C21 H213 109.425 1.50 +C90 H212 C21 H213 109.425 1.50 +C90 O22 C22 N23 123.728 1.50 +C90 O22 C22 C18 121.040 1.91 +C90 N23 C22 C18 115.232 1.50 +C90 O1 CA1 CB1 111.608 1.50 +C90 O1 CA1 HA11 109.192 1.50 +C90 O1 CA1 HA12 109.192 1.50 +C90 CB1 CA1 HA11 109.319 1.50 +C90 CB1 CA1 HA12 109.319 1.50 +C90 HA11 CA1 HA12 108.237 1.54 +C90 CB2 CA2 O1 111.608 1.50 +C90 CB2 CA2 HA21 109.319 1.50 +C90 CB2 CA2 HA22 109.319 1.50 +C90 O1 CA2 HA21 109.192 1.50 +C90 O1 CA2 HA22 109.192 1.50 +C90 HA21 CA2 HA22 108.237 1.54 +C90 N4 CB1 CA1 110.216 1.50 +C90 N4 CB1 HB11 109.607 1.50 +C90 N4 CB1 HB12 109.607 1.50 +C90 CA1 CB1 HB11 109.683 1.50 +C90 CA1 CB1 HB12 109.683 1.50 +C90 HB11 CB1 HB12 108.330 1.71 +C90 CA2 CB2 N4 110.216 1.50 +C90 CA2 CB2 HB21 109.683 1.50 +C90 CA2 CB2 HB22 109.683 1.50 +C90 N4 CB2 HB21 109.607 1.50 +C90 N4 CB2 HB22 109.607 1.50 +C90 HB21 CB2 HB22 108.330 1.71 +C90 CB2 N4 C5 111.036 1.86 +C90 CB2 N4 CB1 108.878 1.50 +C90 C5 N4 CB1 111.036 1.86 +C90 C6 CC1 CD1 120.598 1.50 +C90 C6 CC1 HC1 119.720 1.50 +C90 CD1 CC1 HC1 119.682 1.50 +C90 CD2 CC2 C6 120.598 1.50 +C90 CD2 CC2 HC2 119.682 1.50 +C90 C6 CC2 HC2 119.720 1.50 +C90 C9 CD1 CC1 120.725 1.50 +C90 C9 CD1 HD1 119.680 1.50 +C90 CC1 CD1 HD1 119.591 1.50 +C90 CC2 CD2 C9 120.725 1.50 +C90 CC2 CD2 HD2 119.591 1.50 +C90 C9 CD2 HD2 119.680 1.50 +C90 CF1 CE1 C12 120.682 1.50 +C90 CF1 CE1 HE1 119.614 1.50 +C90 C12 CE1 HE1 119.703 1.50 +C90 C12 CE2 CF 120.682 1.50 +C90 C12 CE2 HE2 119.703 1.50 +C90 CF CE2 HE2 119.614 1.50 +C90 CE1 CF1 C15 120.512 1.50 +C90 CE1 CF1 HF1 119.651 1.50 +C90 C15 CF1 HF1 119.837 1.50 +C90 C15 CF CE2 120.512 1.50 +C90 C15 CF HF 119.837 1.50 +C90 CE2 CF HF 119.651 1.50 +C90 C18 N17 C16 121.773 3.00 +C90 C18 N17 HN17 118.823 3.00 +C90 C16 N17 HN17 119.404 3.00 +C90 C19 O20 HO20 109.544 3.00 +C90 O24 N23 C22 119.607 1.50 +C90 O24 N23 HN23 117.948 3.00 +C90 C22 N23 HN23 122.445 3.00 +C90 N23 O24 HO24 108.689 1.73 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -272,37 +338,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -C90 sp2_sp3_2 CC2 C6 C5 N4 -90.000 10.0 6 -C90 sp3_sp3_35 C6 C5 N4 CB2 -60.000 10.0 3 -C90 sp2_sp3_9 O22 C22 C18 N17 0.000 10.0 6 -C90 sp2_sp3_15 C16 N17 C18 C22 0.000 10.0 6 -C90 sp2_sp2_3 O22 C22 N23 O24 0.000 5.0 2 -C90 sp3_sp3_25 O1 CA1 CB1 N4 60.000 10.0 3 -C90 sp3_sp3_4 O1 CA2 CB2 N4 -60.000 10.0 3 -C90 sp3_sp3_20 CA1 CB1 N4 C5 60.000 10.0 3 -C90 sp3_sp3_14 CA2 CB2 N4 C5 180.000 10.0 3 -C90 const_37 C6 CC1 CD1 C9 0.000 10.0 2 -C90 const_25 C6 CC2 CD2 C9 0.000 10.0 2 -C90 const_43 C5 C6 CC1 CD1 180.000 10.0 2 -C90 const_23 C5 C6 CC2 CD2 180.000 10.0 2 -C90 const_sp2_sp2_5 C12 CE1 CF1 C15 0.000 5.0 2 -C90 const_17 C12 CE2 CF C15 0.000 10.0 2 -C90 const_35 C10 C9 CD1 CC1 180.000 10.0 2 -C90 const_31 C10 C9 CD2 CC2 180.000 10.0 2 -C90 other_tor_1 C11 C10 C9 CD2 90.000 10.0 1 -C90 other_tor_3 C9 C10 C11 C12 180.000 10.0 1 -C90 sp3_sp3_40 CB1 CA1 O1 CA2 180.000 10.0 3 -C90 sp3_sp3_1 CB2 CA2 O1 CA1 60.000 10.0 3 -C90 other_tor_4 C10 C11 C12 CE1 90.000 10.0 1 -C90 const_sp2_sp2_3 C11 C12 CE1 CF1 180.000 5.0 2 -C90 const_47 C11 C12 CE2 CF 180.000 10.0 2 -C90 sp3_sp3_52 C22 C18 C19 C21 180.000 10.0 3 -C90 sp3_sp3_43 C18 C19 C21 H211 180.000 10.0 3 -C90 sp3_sp3_61 C21 C19 O20 HO20 180.000 10.0 3 -C90 const_11 C16 C15 CF1 CE1 180.000 10.0 2 -C90 const_15 C16 C15 CF CE2 180.000 10.0 2 -C90 sp2_sp2_9 CF1 C15 C16 N17 180.000 5.0 2 -C90 sp2_sp2_7 O16 C16 N17 C18 0.000 5.0 2 +C90 sp2_sp3_1 CC2 C6 C5 N4 -90.000 20.0 6 +C90 sp3_sp3_1 C6 C5 N4 CB2 -60.000 10.0 3 +C90 sp2_sp3_2 O22 C22 C18 N17 0.000 20.0 6 +C90 sp2_sp3_3 C16 N17 C18 C22 0.000 20.0 6 +C90 sp2_sp2_1 O22 C22 N23 O24 0.000 5.0 2 +C90 sp3_sp3_2 O1 CA1 CB1 N4 60.000 10.0 3 +C90 sp3_sp3_3 O1 CA2 CB2 N4 -60.000 10.0 3 +C90 sp3_sp3_4 CA1 CB1 N4 C5 60.000 10.0 3 +C90 sp3_sp3_5 CA2 CB2 N4 C5 180.000 10.0 3 +C90 const_0 C6 CC1 CD1 C9 0.000 0.0 1 +C90 const_1 C6 CC2 CD2 C9 0.000 0.0 1 +C90 const_2 C5 C6 CC1 CD1 180.000 0.0 1 +C90 const_3 C5 C6 CC2 CD2 180.000 0.0 1 +C90 const_4 C12 CE1 CF1 C15 0.000 0.0 1 +C90 const_5 C12 CE2 CF C15 0.000 0.0 1 +C90 const_6 C10 C9 CD1 CC1 180.000 0.0 1 +C90 const_7 C10 C9 CD2 CC2 180.000 0.0 1 +C90 sp3_sp3_6 CB1 CA1 O1 CA2 180.000 10.0 3 +C90 sp3_sp3_7 CB2 CA2 O1 CA1 60.000 10.0 3 +C90 const_8 C11 C12 CE1 CF1 180.000 0.0 1 +C90 const_9 C11 C12 CE2 CF 180.000 0.0 1 +C90 sp3_sp3_8 C22 C18 C19 C21 180.000 10.0 3 +C90 sp3_sp3_9 C18 C19 C21 H211 180.000 10.0 3 +C90 sp3_sp3_10 C21 C19 O20 HO20 180.000 10.0 3 +C90 const_10 C16 C15 CF1 CE1 180.000 0.0 1 +C90 const_11 C16 C15 CF CE2 180.000 0.0 1 +C90 sp2_sp2_2 CF1 C15 C16 N17 180.000 5.0 2 +C90 sp2_sp2_3 O16 C16 N17 C18 0.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -311,73 +375,100 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -C90 chir_1 C19 O20 C18 C21 negative -C90 chir_2 C18 N17 C22 C19 positive -C90 chir_3 N4 CB2 CB1 C5 both +C90 chir_1 C19 O20 C18 C21 negative +C90 chir_2 C18 N17 C22 C19 positive +C90 chir_3 N4 CB2 CB1 C5 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -C90 plan-1 C10 0.020 -C90 plan-1 C5 0.020 -C90 plan-1 C6 0.020 -C90 plan-1 C9 0.020 -C90 plan-1 CC1 0.020 -C90 plan-1 CC2 0.020 -C90 plan-1 CD1 0.020 -C90 plan-1 CD2 0.020 -C90 plan-1 HC1 0.020 -C90 plan-1 HC2 0.020 -C90 plan-1 HD1 0.020 -C90 plan-1 HD2 0.020 -C90 plan-2 C11 0.020 -C90 plan-2 C12 0.020 -C90 plan-2 C15 0.020 -C90 plan-2 C16 0.020 -C90 plan-2 CE1 0.020 -C90 plan-2 CE2 0.020 -C90 plan-2 CF 0.020 -C90 plan-2 CF1 0.020 -C90 plan-2 HE1 0.020 -C90 plan-2 HE2 0.020 -C90 plan-2 HF 0.020 -C90 plan-2 HF1 0.020 -C90 plan-3 C15 0.020 -C90 plan-3 C16 0.020 -C90 plan-3 N17 0.020 -C90 plan-3 O16 0.020 -C90 plan-4 C18 0.020 -C90 plan-4 C22 0.020 -C90 plan-4 N23 0.020 -C90 plan-4 O22 0.020 -C90 plan-5 C16 0.020 -C90 plan-5 C18 0.020 -C90 plan-5 HN17 0.020 -C90 plan-5 N17 0.020 -C90 plan-6 C22 0.020 -C90 plan-6 HN23 0.020 -C90 plan-6 N23 0.020 -C90 plan-6 O24 0.020 +C90 plan-1 C10 0.020 +C90 plan-1 C5 0.020 +C90 plan-1 C6 0.020 +C90 plan-1 C9 0.020 +C90 plan-1 CC1 0.020 +C90 plan-1 CC2 0.020 +C90 plan-1 CD1 0.020 +C90 plan-1 CD2 0.020 +C90 plan-1 HC1 0.020 +C90 plan-1 HC2 0.020 +C90 plan-1 HD1 0.020 +C90 plan-1 HD2 0.020 +C90 plan-2 C11 0.020 +C90 plan-2 C12 0.020 +C90 plan-2 C15 0.020 +C90 plan-2 C16 0.020 +C90 plan-2 CE1 0.020 +C90 plan-2 CE2 0.020 +C90 plan-2 CF 0.020 +C90 plan-2 CF1 0.020 +C90 plan-2 HE1 0.020 +C90 plan-2 HE2 0.020 +C90 plan-2 HF 0.020 +C90 plan-2 HF1 0.020 +C90 plan-3 C15 0.020 +C90 plan-3 C16 0.020 +C90 plan-3 N17 0.020 +C90 plan-3 O16 0.020 +C90 plan-4 C18 0.020 +C90 plan-4 C22 0.020 +C90 plan-4 N23 0.020 +C90 plan-4 O22 0.020 +C90 plan-5 C16 0.020 +C90 plan-5 C18 0.020 +C90 plan-5 HN17 0.020 +C90 plan-5 N17 0.020 +C90 plan-6 C22 0.020 +C90 plan-6 HN23 0.020 +C90 plan-6 N23 0.020 +C90 plan-6 O24 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +C90 ring-1 O1 NO +C90 ring-1 CA1 NO +C90 ring-1 CA2 NO +C90 ring-1 CB1 NO +C90 ring-1 CB2 NO +C90 ring-1 N4 NO +C90 ring-2 C6 YES +C90 ring-2 C9 YES +C90 ring-2 CC1 YES +C90 ring-2 CC2 YES +C90 ring-2 CD1 YES +C90 ring-2 CD2 YES +C90 ring-3 C12 YES +C90 ring-3 C15 YES +C90 ring-3 CE1 YES +C90 ring-3 CE2 YES +C90 ring-3 CF1 YES +C90 ring-3 CF YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -C90 SMILES ACDLabs 10.04 O=C(NO)C(NC(=O)c3ccc(C#Cc1ccc(cc1)CN2CCOCC2)cc3)C(O)C -C90 SMILES_CANONICAL CACTVS 3.341 C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#Cc2ccc(CN3CCOCC3)cc2)C(=O)NO -C90 SMILES CACTVS 3.341 C[CH](O)[CH](NC(=O)c1ccc(cc1)C#Cc2ccc(CN3CCOCC3)cc2)C(=O)NO -C90 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccc(cc2)CN3CCOCC3)O -C90 SMILES "OpenEye OEToolkits" 1.5.0 CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccc(cc2)CN3CCOCC3)O -C90 InChI InChI 1.03 InChI=1S/C24H27N3O5/c1-17(28)22(24(30)26-31)25-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-27-12-14-32-15-13-27/h4-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/t17-,22+/m1/s1 -C90 InChIKey InChI 1.03 FQYBTYFKOHPWQT-VGSWGCGISA-N +C90 SMILES ACDLabs 10.04 "O=C(NO)C(NC(=O)c3ccc(C#Cc1ccc(cc1)CN2CCOCC2)cc3)C(O)C" +C90 SMILES_CANONICAL CACTVS 3.341 "C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#Cc2ccc(CN3CCOCC3)cc2)C(=O)NO" +C90 SMILES CACTVS 3.341 "C[CH](O)[CH](NC(=O)c1ccc(cc1)C#Cc2ccc(CN3CCOCC3)cc2)C(=O)NO" +C90 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccc(cc2)CN3CCOCC3)O" +C90 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccc(cc2)CN3CCOCC3)O" +C90 InChI InChI 1.03 "InChI=1S/C24H27N3O5/c1-17(28)22(24(30)26-31)25-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-27-12-14-32-15-13-27/h4-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/t17-,22+/m1/s1" +C90 InChIKey InChI 1.03 FQYBTYFKOHPWQT-VGSWGCGISA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -C90 acedrg 243 "dictionary generator" -C90 acedrg_database 11 "data source" -C90 rdkit 2017.03.2 "Chemoinformatics tool" -C90 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +C90 acedrg 326 "dictionary generator" +C90 acedrg_database 12 "data source" +C90 rdkit 2023.03.3 "Chemoinformatics tool" +C90 servalcat 0.4.120 'optimization tool' diff --git a/c/CB3.cif b/c/CB3.cif index f4b9b05fa..942543eb0 100644 --- a/c/CB3.cif +++ b/c/CB3.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,143 +7,206 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CB3 CB3 "10-PROPARGYL-5,8-DIDEAZAFOLIC ACID" NON-POLYMER 56 35 . -# +CB3 CB3 "10-PROPARGYL-5,8-DIDEAZAFOLIC ACID" NON-POLYMER 56 35 . + data_comp_CB3 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CB3 N1 N NR6 0 48.272 35.082 23.955 -CB3 C2 C CR6 0 47.901 34.520 25.148 -CB3 NA2 N NH2 0 48.847 33.935 25.884 -CB3 N3 N NRD6 0 46.641 34.542 25.588 -CB3 C4 C CR6 0 45.666 35.148 24.824 -CB3 O4 O O 0 44.510 35.146 25.271 -CB3 C4A C CR66 0 46.003 35.770 23.531 -CB3 C5 C CR16 0 45.066 36.406 22.697 -CB3 C6 C CR6 0 45.438 36.964 21.504 -CB3 C7 C CR16 0 46.802 36.898 21.112 -CB3 C8 C CR16 0 47.741 36.283 21.907 -CB3 C8A C CR66 0 47.354 35.712 23.125 -CB3 C9 C CH2 0 44.429 37.650 20.612 -CB3 N10 N N 0 44.189 39.057 20.943 -CB3 C11 C CR6 0 47.365 41.796 21.181 -CB3 C12 C CR16 0 46.670 41.415 22.327 -CB3 C13 C CR16 0 45.621 40.518 22.255 -CB3 C14 C CR6 0 45.229 39.958 21.019 -CB3 C15 C CR16 0 45.950 40.346 19.867 -CB3 C16 C CR16 0 46.996 41.247 19.954 -CB3 C C C 0 48.510 42.768 21.261 -CB3 O O O 0 49.589 42.488 20.737 -CB3 N N NH1 0 48.298 43.905 21.945 -CB3 CA C CH1 0 49.333 44.890 22.241 -CB3 CB C CH2 0 49.038 46.220 21.538 -CB3 CG C CH2 0 49.037 46.108 20.025 -CB3 CD C C 0 49.051 47.439 19.293 -CB3 OE1 O O 0 48.179 48.281 19.585 -CB3 OE2 O OC -1 49.934 47.630 18.434 -CB3 CT C C 0 49.454 45.087 23.763 -CB3 O1 O O 0 50.565 44.860 24.284 -CB3 O2 O OC -1 48.432 45.460 24.372 -CB3 CP1 C CH2 0 42.809 39.468 21.201 -CB3 CP2 C CSP 0 42.352 39.034 22.526 -CB3 CP3 C CSP 0 42.023 38.727 23.615 -CB3 HN1 H H 0 49.123 35.043 23.702 -CB3 HN21 H H 0 48.677 33.174 26.285 -CB3 HN22 H H 0 49.634 34.315 25.962 -CB3 H5 H H 0 44.166 36.448 22.961 -CB3 H7 H H 0 47.066 37.278 20.299 -CB3 H8 H H 0 48.635 36.246 21.633 -CB3 H91 H H 0 43.579 37.162 20.664 -CB3 H92 H H 0 44.742 37.601 19.684 -CB3 H12 H H 0 46.910 41.778 23.162 -CB3 H13 H H 0 45.159 40.274 23.039 -CB3 H15 H H 0 45.710 39.987 19.030 -CB3 H16 H H 0 47.459 41.492 19.173 -CB3 HN H H 0 47.492 44.089 22.226 -CB3 HA H H 0 50.202 44.555 21.904 -CB3 HB1 H H 0 49.714 46.876 21.810 -CB3 HB2 H H 0 48.163 46.546 21.835 -CB3 HG1 H H 0 48.241 45.608 19.744 -CB3 HG2 H H 0 49.823 45.592 19.744 -CB3 HP11 H H 0 42.218 39.082 20.513 -CB3 HP12 H H 0 42.740 40.450 21.142 -CB3 HP3 H H 0 41.783 38.447 24.492 +CB3 N1 N1 N NH1 0 48.062 34.750 23.779 +CB3 C2 C2 C CR6 0 47.821 34.376 25.065 +CB3 NA2 NA2 N NH2 0 48.769 33.691 25.711 +CB3 N3 N3 N N20 0 46.685 34.670 25.686 +CB3 C4 C4 C CR6 0 45.681 35.379 25.046 +CB3 O4 O4 O O 0 44.643 35.640 25.636 +CB3 C4A C4A C CR66 0 45.908 35.800 23.654 +CB3 C5 C5 C CR16 0 44.963 36.526 22.901 +CB3 C6 C6 C CR6 0 45.216 36.894 21.610 +CB3 C7 C7 C CR16 0 46.457 36.536 21.029 +CB3 C8 C8 C CR16 0 47.397 35.832 21.736 +CB3 C8A C8A C CR66 0 47.128 35.459 23.055 +CB3 C9 C9 C CH2 0 44.176 37.674 20.839 +CB3 N10 N10 N NH0 0 44.038 39.077 21.286 +CB3 C11 C11 C CR6 0 47.231 41.962 21.057 +CB3 C12 C12 C CR16 0 46.278 42.008 22.074 +CB3 C13 C13 C CR16 0 45.246 41.096 22.144 +CB3 C14 C14 C CR6 0 45.127 40.025 21.228 +CB3 C15 C15 C CR16 0 46.086 40.011 20.189 +CB3 C16 C16 C CR16 0 47.108 40.934 20.123 +CB3 C C C C 0 48.389 42.929 20.897 +CB3 O O O O 0 49.161 42.817 19.936 +CB3 N N N NH1 0 48.581 43.883 21.842 +CB3 CA CA C CH1 0 49.727 44.798 21.939 +CB3 CB CB C CH2 0 49.394 46.156 21.294 +CB3 CG CG C CH2 0 49.576 46.201 19.780 +CB3 CD CD C C 0 49.169 47.522 19.153 +CB3 OE1 OE1 O O 0 47.990 47.652 18.762 +CB3 OE2 OE2 O OC -1 50.031 48.421 19.055 +CB3 CT CT C C 0 50.156 44.963 23.410 +CB3 O1 O1 O O 0 51.381 44.871 23.654 +CB3 O2 O2 O OC -1 49.264 45.178 24.265 +CB3 CP1 CP1 C CH2 0 42.691 39.482 21.732 +CB3 CP2 CP2 C CSP 0 42.457 39.240 23.159 +CB3 CP3 CP3 C CSP 0 42.273 39.046 24.304 +CB3 HN1 HN1 H H 0 48.831 34.538 23.392 +CB3 HN21 HN21 H H 0 48.636 33.439 26.541 +CB3 HN22 HN22 H H 0 49.527 33.487 25.316 +CB3 H5 H5 H H 0 44.138 36.762 23.292 +CB3 H7 H7 H H 0 46.642 36.789 20.137 +CB3 H8 H8 H H 0 48.214 35.603 21.334 +CB3 H91 H91 H H 0 43.312 37.209 20.928 +CB3 H92 H92 H H 0 44.411 37.669 19.883 +CB3 H12 H12 H H 0 46.321 42.682 22.726 +CB3 H13 H13 H H 0 44.636 41.160 22.857 +CB3 H15 H15 H H 0 46.045 39.337 19.535 +CB3 H16 H16 H H 0 47.730 40.864 19.421 +CB3 HN HN H H 0 47.984 44.027 22.457 +CB3 HA HA H H 0 50.492 44.390 21.450 +CB3 HB1 HB1 H H 0 49.969 46.848 21.693 +CB3 HB2 HB2 H H 0 48.461 46.386 21.505 +CB3 HG1 HG1 H H 0 49.044 45.485 19.368 +CB3 HG2 HG2 H H 0 50.519 46.032 19.564 +CB3 HP11 HP11 H H 0 42.007 39.001 21.212 +CB3 HP12 HP12 H H 0 42.568 40.442 21.552 +CB3 HP3 HP3 H H 0 42.125 38.890 25.232 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CB3 N1 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]N)(H){1|H<1>,3|C<3>} +CB3 C2 C[6a](N[6a]C[6a,6a]H)(N[6a]C[6a])(NHH){1|O<1>,2|C<3>} +CB3 NA2 N(C[6a]N[6a]2)(H)2 +CB3 N3 N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]N){1|H<1>,2|C<3>} +CB3 C4 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(O){1|H<1>,2|C<3>,2|N<3>} +CB3 O4 O(C[6a]C[6a,6a]N[6a]) +CB3 C4A C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,2|C<3>,2|H<1>} +CB3 C5 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<1>} +CB3 C6 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CHHN){1|H<1>,2|C<3>} +CB3 C7 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<3>} +CB3 C8 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +CB3 C8A C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]H){1|C<3>,1|N<2>,1|N<3>,1|O<1>,2|H<1>} +CB3 C9 C(C[6a]C[6a]2)(NC[6a]C)(H)2 +CB3 N10 N(C[6a]C[6a]2)(CC[6a]HH)(CCHH) +CB3 C11 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +CB3 C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +CB3 C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +CB3 C14 C[6a](C[6a]C[6a]H)2(NCC){1|C<3>,2|H<1>} +CB3 C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +CB3 C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +CB3 C C(C[6a]C[6a]2)(NCH)(O) +CB3 O O(CC[6a]N) +CB3 N N(CC[6a]O)(CCCH)(H) +CB3 CA C(CCHH)(COO)(NCH)(H) +CB3 CB C(CCHH)(CCHN)(H)2 +CB3 CG C(CCHH)(COO)(H)2 +CB3 CD C(CCHH)(O)2 +CB3 OE1 O(CCO) +CB3 OE2 O(CCO) +CB3 CT C(CCHN)(O)2 +CB3 O1 O(CCO) +CB3 O2 O(CCO) +CB3 CP1 C(NC[6a]C)(CC)(H)2 +CB3 CP2 C(CHHN)(CH) +CB3 CP3 C(CC)(H) +CB3 HN1 H(N[6a]C[6a,6a]C[6a]) +CB3 HN21 H(NC[6a]H) +CB3 HN22 H(NC[6a]H) +CB3 H5 H(C[6a]C[6a,6a]C[6a]) +CB3 H7 H(C[6a]C[6a]2) +CB3 H8 H(C[6a]C[6a,6a]C[6a]) +CB3 H91 H(CC[6a]HN) +CB3 H92 H(CC[6a]HN) +CB3 H12 H(C[6a]C[6a]2) +CB3 H13 H(C[6a]C[6a]2) +CB3 H15 H(C[6a]C[6a]2) +CB3 H16 H(C[6a]C[6a]2) +CB3 HN H(NCC) +CB3 HA H(CCCN) +CB3 HB1 H(CCCH) +CB3 HB2 H(CCCH) +CB3 HG1 H(CCCH) +CB3 HG2 H(CCCH) +CB3 HP11 H(CCHN) +CB3 HP12 H(CCHN) +CB3 HP3 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CB3 N1 C2 SINGLE y 1.363 0.0100 1.363 0.0100 -CB3 N1 C8A SINGLE y 1.384 0.0100 1.384 0.0100 -CB3 C2 NA2 SINGLE n 1.333 0.0100 1.333 0.0100 -CB3 C2 N3 DOUBLE y 1.328 0.0100 1.328 0.0100 -CB3 N3 C4 SINGLE y 1.368 0.0200 1.368 0.0200 -CB3 C4 O4 DOUBLE n 1.239 0.0136 1.239 0.0136 -CB3 C4 C4A SINGLE y 1.474 0.0109 1.474 0.0109 -CB3 C4A C5 SINGLE y 1.402 0.0100 1.402 0.0100 -CB3 C4A C8A DOUBLE y 1.409 0.0100 1.409 0.0100 -CB3 C5 C6 DOUBLE y 1.365 0.0100 1.365 0.0100 -CB3 C6 C7 SINGLE y 1.417 0.0100 1.417 0.0100 -CB3 C6 C9 SINGLE n 1.511 0.0100 1.511 0.0100 -CB3 C7 C8 DOUBLE y 1.371 0.0100 1.371 0.0100 -CB3 C8 C8A SINGLE y 1.397 0.0100 1.397 0.0100 -CB3 C9 N10 SINGLE n 1.461 0.0117 1.461 0.0117 -CB3 N10 C14 SINGLE n 1.373 0.0197 1.373 0.0197 -CB3 N10 CP1 SINGLE n 1.459 0.0147 1.459 0.0147 -CB3 C11 C12 DOUBLE y 1.390 0.0100 1.390 0.0100 -CB3 C11 C16 SINGLE y 1.390 0.0100 1.390 0.0100 -CB3 C11 C SINGLE n 1.502 0.0100 1.502 0.0100 -CB3 C12 C13 SINGLE y 1.379 0.0100 1.379 0.0100 -CB3 C13 C14 DOUBLE y 1.409 0.0111 1.409 0.0111 -CB3 C14 C15 SINGLE y 1.409 0.0111 1.409 0.0111 -CB3 C15 C16 DOUBLE y 1.379 0.0100 1.379 0.0100 -CB3 C O DOUBLE n 1.230 0.0114 1.230 0.0114 -CB3 C N SINGLE n 1.337 0.0101 1.337 0.0101 -CB3 N CA SINGLE n 1.456 0.0100 1.456 0.0100 -CB3 CA CB SINGLE n 1.533 0.0100 1.533 0.0100 -CB3 CA CT SINGLE n 1.539 0.0100 1.539 0.0100 -CB3 CB CG SINGLE n 1.518 0.0153 1.518 0.0153 -CB3 CG CD SINGLE n 1.519 0.0109 1.519 0.0109 -CB3 CD OE1 DOUBLE n 1.247 0.0187 1.247 0.0187 -CB3 CD OE2 SINGLE n 1.247 0.0187 1.247 0.0187 -CB3 CT O1 DOUBLE n 1.247 0.0187 1.247 0.0187 -CB3 CT O2 SINGLE n 1.247 0.0187 1.247 0.0187 -CB3 CP1 CP2 SINGLE n 1.467 0.0100 1.467 0.0100 -CB3 CP2 CP3 TRIPLE n 1.178 0.0107 1.178 0.0107 -CB3 N1 HN1 SINGLE n 1.016 0.0100 0.888 0.0200 -CB3 NA2 HN21 SINGLE n 1.016 0.0100 0.877 0.0200 -CB3 NA2 HN22 SINGLE n 1.016 0.0100 0.877 0.0200 -CB3 C5 H5 SINGLE n 1.082 0.0130 0.939 0.0158 -CB3 C7 H7 SINGLE n 1.082 0.0130 0.936 0.0100 -CB3 C8 H8 SINGLE n 1.082 0.0130 0.936 0.0122 -CB3 C9 H91 SINGLE n 1.089 0.0100 0.981 0.0161 -CB3 C9 H92 SINGLE n 1.089 0.0100 0.981 0.0161 -CB3 C12 H12 SINGLE n 1.082 0.0130 0.941 0.0168 -CB3 C13 H13 SINGLE n 1.082 0.0130 0.942 0.0198 -CB3 C15 H15 SINGLE n 1.082 0.0130 0.942 0.0198 -CB3 C16 H16 SINGLE n 1.082 0.0130 0.941 0.0168 -CB3 N HN SINGLE n 1.016 0.0100 0.872 0.0200 -CB3 CA HA SINGLE n 1.089 0.0100 0.991 0.0200 -CB3 CB HB1 SINGLE n 1.089 0.0100 0.980 0.0178 -CB3 CB HB2 SINGLE n 1.089 0.0100 0.980 0.0178 -CB3 CG HG1 SINGLE n 1.089 0.0100 0.981 0.0185 -CB3 CG HG2 SINGLE n 1.089 0.0100 0.981 0.0185 -CB3 CP1 HP11 SINGLE n 1.089 0.0100 0.986 0.0100 -CB3 CP1 HP12 SINGLE n 1.089 0.0100 0.986 0.0100 -CB3 CP3 HP3 SINGLE n 1.048 0.0100 0.950 0.0200 +CB3 N1 C2 SINGLE y 1.359 0.0100 1.359 0.0100 +CB3 N1 C8A SINGLE y 1.379 0.0100 1.379 0.0100 +CB3 C2 NA2 SINGLE n 1.334 0.0100 1.334 0.0100 +CB3 C2 N3 DOUBLE y 1.325 0.0100 1.325 0.0100 +CB3 N3 C4 SINGLE y 1.384 0.0109 1.384 0.0109 +CB3 C4 O4 DOUBLE n 1.222 0.0100 1.222 0.0100 +CB3 C4 C4A SINGLE y 1.472 0.0100 1.472 0.0100 +CB3 C4A C5 SINGLE y 1.410 0.0110 1.410 0.0110 +CB3 C4A C8A DOUBLE y 1.409 0.0163 1.409 0.0163 +CB3 C5 C6 DOUBLE y 1.365 0.0101 1.365 0.0101 +CB3 C6 C7 SINGLE y 1.415 0.0100 1.415 0.0100 +CB3 C6 C9 SINGLE n 1.509 0.0100 1.509 0.0100 +CB3 C7 C8 DOUBLE y 1.370 0.0134 1.370 0.0134 +CB3 C8 C8A SINGLE y 1.398 0.0100 1.398 0.0100 +CB3 C9 N10 SINGLE n 1.462 0.0125 1.462 0.0125 +CB3 N10 C14 SINGLE n 1.377 0.0200 1.377 0.0200 +CB3 N10 CP1 SINGLE n 1.464 0.0100 1.464 0.0100 +CB3 C11 C12 DOUBLE y 1.391 0.0100 1.391 0.0100 +CB3 C11 C16 SINGLE y 1.391 0.0100 1.391 0.0100 +CB3 C11 C SINGLE n 1.501 0.0108 1.501 0.0108 +CB3 C12 C13 SINGLE y 1.379 0.0100 1.379 0.0100 +CB3 C13 C14 DOUBLE y 1.405 0.0126 1.405 0.0126 +CB3 C14 C15 SINGLE y 1.405 0.0126 1.405 0.0126 +CB3 C15 C16 DOUBLE y 1.379 0.0100 1.379 0.0100 +CB3 C O DOUBLE n 1.230 0.0143 1.230 0.0143 +CB3 C N SINGLE n 1.336 0.0139 1.336 0.0139 +CB3 N CA SINGLE n 1.447 0.0198 1.447 0.0198 +CB3 CA CB SINGLE n 1.535 0.0104 1.535 0.0104 +CB3 CA CT SINGLE n 1.538 0.0100 1.538 0.0100 +CB3 CB CG SINGLE n 1.518 0.0162 1.518 0.0162 +CB3 CG CD SINGLE n 1.518 0.0135 1.518 0.0135 +CB3 CD OE1 DOUBLE n 1.249 0.0161 1.249 0.0161 +CB3 CD OE2 SINGLE n 1.249 0.0161 1.249 0.0161 +CB3 CT O1 DOUBLE n 1.252 0.0173 1.252 0.0173 +CB3 CT O2 SINGLE n 1.252 0.0173 1.252 0.0173 +CB3 CP1 CP2 SINGLE n 1.463 0.0200 1.463 0.0200 +CB3 CP2 CP3 TRIPLE n 1.176 0.0105 1.176 0.0105 +CB3 N1 HN1 SINGLE n 1.013 0.0120 0.886 0.0200 +CB3 NA2 HN21 SINGLE n 1.013 0.0120 0.877 0.0200 +CB3 NA2 HN22 SINGLE n 1.013 0.0120 0.877 0.0200 +CB3 C5 H5 SINGLE n 1.085 0.0150 0.943 0.0200 +CB3 C7 H7 SINGLE n 1.085 0.0150 0.945 0.0100 +CB3 C8 H8 SINGLE n 1.085 0.0150 0.939 0.0166 +CB3 C9 H91 SINGLE n 1.092 0.0100 0.984 0.0179 +CB3 C9 H92 SINGLE n 1.092 0.0100 0.984 0.0179 +CB3 C12 H12 SINGLE n 1.085 0.0150 0.942 0.0169 +CB3 C13 H13 SINGLE n 1.085 0.0150 0.942 0.0189 +CB3 C15 H15 SINGLE n 1.085 0.0150 0.942 0.0189 +CB3 C16 H16 SINGLE n 1.085 0.0150 0.942 0.0169 +CB3 N HN SINGLE n 1.013 0.0120 0.876 0.0200 +CB3 CA HA SINGLE n 1.092 0.0100 0.995 0.0153 +CB3 CB HB1 SINGLE n 1.092 0.0100 0.984 0.0168 +CB3 CB HB2 SINGLE n 1.092 0.0100 0.984 0.0168 +CB3 CG HG1 SINGLE n 1.092 0.0100 0.981 0.0172 +CB3 CG HG2 SINGLE n 1.092 0.0100 0.981 0.0172 +CB3 CP1 HP11 SINGLE n 1.092 0.0100 0.984 0.0108 +CB3 CP1 HP12 SINGLE n 1.092 0.0100 0.984 0.0108 +CB3 CP3 HP3 SINGLE n 1.044 0.0220 0.953 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -152,102 +214,103 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CB3 C2 N1 C8A 120.257 2.19 -CB3 C2 N1 HN1 120.088 1.95 -CB3 C8A N1 HN1 119.655 1.72 -CB3 N1 C2 NA2 118.495 1.50 -CB3 N1 C2 N3 121.130 1.50 -CB3 NA2 C2 N3 120.375 1.50 -CB3 C2 NA2 HN21 119.700 2.06 -CB3 C2 NA2 HN22 119.700 2.06 -CB3 HN21 NA2 HN22 120.601 1.96 -CB3 C2 N3 C4 118.503 1.50 -CB3 N3 C4 O4 116.913 1.50 -CB3 N3 C4 C4A 121.878 1.76 -CB3 O4 C4 C4A 121.209 1.50 -CB3 C4 C4A C5 121.831 2.05 -CB3 C4 C4A C8A 119.237 1.62 -CB3 C5 C4A C8A 118.932 1.50 -CB3 C4A C5 C6 121.362 1.50 -CB3 C4A C5 H5 119.441 1.50 -CB3 C6 C5 H5 119.197 1.50 -CB3 C5 C6 C7 118.759 1.50 -CB3 C5 C6 C9 121.180 1.50 -CB3 C7 C6 C9 120.061 1.50 -CB3 C6 C7 C8 121.076 1.50 -CB3 C6 C7 H7 119.441 1.50 -CB3 C8 C7 H7 119.483 1.50 -CB3 C7 C8 C8A 119.867 1.50 -CB3 C7 C8 H8 120.017 1.50 -CB3 C8A C8 H8 120.116 1.50 -CB3 N1 C8A C4A 118.994 1.50 -CB3 N1 C8A C8 121.003 1.50 -CB3 C4A C8A C8 120.003 1.50 -CB3 C6 C9 N10 114.250 1.50 -CB3 C6 C9 H91 109.005 1.50 -CB3 C6 C9 H92 109.005 1.50 -CB3 N10 C9 H91 108.547 1.50 -CB3 N10 C9 H92 108.547 1.50 -CB3 H91 C9 H92 107.736 1.50 -CB3 C9 N10 C14 121.408 1.50 -CB3 C9 N10 CP1 117.227 2.02 -CB3 C14 N10 CP1 121.366 2.30 -CB3 C12 C11 C16 118.909 1.50 -CB3 C12 C11 C 120.546 2.80 -CB3 C16 C11 C 120.546 2.80 -CB3 C11 C12 C13 120.730 1.50 -CB3 C11 C12 H12 119.851 1.50 -CB3 C13 C12 H12 119.420 1.50 -CB3 C12 C13 C14 120.965 1.50 -CB3 C12 C13 H13 119.753 1.50 -CB3 C14 C13 H13 119.282 1.50 -CB3 N10 C14 C13 121.149 1.50 -CB3 N10 C14 C15 121.149 1.50 -CB3 C13 C14 C15 117.702 1.50 -CB3 C14 C15 C16 120.965 1.50 -CB3 C14 C15 H15 119.282 1.50 -CB3 C16 C15 H15 119.753 1.50 -CB3 C11 C16 C15 120.730 1.50 -CB3 C11 C16 H16 119.851 1.50 -CB3 C15 C16 H16 119.420 1.50 -CB3 C11 C O 120.865 1.50 -CB3 C11 C N 116.740 1.50 -CB3 O C N 122.394 1.50 -CB3 C N CA 122.253 1.50 -CB3 C N HN 119.427 1.94 -CB3 CA N HN 118.320 2.24 -CB3 N CA CB 110.984 1.61 -CB3 N CA CT 110.522 1.86 -CB3 N CA HA 107.930 1.50 -CB3 CB CA CT 111.638 2.31 -CB3 CB CA HA 108.155 1.50 -CB3 CT CA HA 108.327 1.50 -CB3 CA CB CG 112.938 1.50 -CB3 CA CB HB1 108.606 1.50 -CB3 CA CB HB2 108.606 1.50 -CB3 CG CB HB1 108.890 1.50 -CB3 CG CB HB2 108.890 1.50 -CB3 HB1 CB HB2 107.844 1.50 -CB3 CB CG CD 114.629 2.24 -CB3 CB CG HG1 108.906 1.50 -CB3 CB CG HG2 108.906 1.50 -CB3 CD CG HG1 108.404 1.50 -CB3 CD CG HG2 108.404 1.50 -CB3 HG1 CG HG2 107.521 1.50 -CB3 CG CD OE1 118.214 1.64 -CB3 CG CD OE2 118.214 1.64 -CB3 OE1 CD OE2 123.571 1.50 -CB3 CA CT O1 117.249 1.61 -CB3 CA CT O2 117.249 1.61 -CB3 O1 CT O2 125.502 1.50 -CB3 N10 CP1 CP2 111.532 1.60 -CB3 N10 CP1 HP11 109.172 1.50 -CB3 N10 CP1 HP12 109.172 1.50 -CB3 CP2 CP1 HP11 108.986 1.50 -CB3 CP2 CP1 HP12 108.986 1.50 -CB3 HP11 CP1 HP12 107.790 1.50 -CB3 CP1 CP2 CP3 177.476 1.50 -CB3 CP2 CP3 HP3 179.517 1.50 +CB3 C2 N1 C8A 120.965 3.00 +CB3 C2 N1 HN1 119.545 3.00 +CB3 C8A N1 HN1 119.491 2.59 +CB3 N1 C2 NA2 117.978 1.50 +CB3 N1 C2 N3 121.847 1.50 +CB3 NA2 C2 N3 120.175 1.50 +CB3 C2 NA2 HN21 119.773 3.00 +CB3 C2 NA2 HN22 119.773 3.00 +CB3 HN21 NA2 HN22 120.454 3.00 +CB3 C2 N3 C4 119.283 1.90 +CB3 N3 C4 O4 120.304 1.50 +CB3 N3 C4 C4A 118.075 1.50 +CB3 O4 C4 C4A 121.621 1.50 +CB3 C4 C4A C5 120.926 3.00 +CB3 C4 C4A C8A 120.119 3.00 +CB3 C5 C4A C8A 118.955 1.50 +CB3 C4A C5 C6 121.288 1.50 +CB3 C4A C5 H5 119.417 1.77 +CB3 C6 C5 H5 119.295 1.50 +CB3 C5 C6 C7 118.648 1.50 +CB3 C5 C6 C9 120.599 3.00 +CB3 C7 C6 C9 120.753 2.06 +CB3 C6 C7 C8 121.008 1.50 +CB3 C6 C7 H7 119.560 1.50 +CB3 C8 C7 H7 119.432 1.50 +CB3 C7 C8 C8A 119.584 1.50 +CB3 C7 C8 H8 120.068 1.50 +CB3 C8A C8 H8 120.347 1.50 +CB3 N1 C8A C4A 119.712 1.50 +CB3 N1 C8A C8 119.771 1.50 +CB3 C4A C8A C8 120.517 1.50 +CB3 C6 C9 N10 114.353 2.39 +CB3 C6 C9 H91 108.895 1.50 +CB3 C6 C9 H92 108.895 1.50 +CB3 N10 C9 H91 108.521 1.50 +CB3 N10 C9 H92 108.521 1.50 +CB3 H91 C9 H92 107.727 1.50 +CB3 C9 N10 C14 122.240 2.97 +CB3 C9 N10 CP1 118.203 3.00 +CB3 C14 N10 CP1 119.557 3.00 +CB3 C12 C11 C16 118.948 1.50 +CB3 C12 C11 C 120.526 3.00 +CB3 C16 C11 C 120.526 3.00 +CB3 C11 C12 C13 120.747 1.50 +CB3 C11 C12 H12 119.841 1.50 +CB3 C13 C12 H12 119.411 1.50 +CB3 C12 C13 C14 120.969 1.50 +CB3 C12 C13 H13 119.760 1.50 +CB3 C14 C13 H13 119.270 1.50 +CB3 N10 C14 C13 121.191 1.50 +CB3 N10 C14 C15 121.191 1.50 +CB3 C13 C14 C15 117.619 2.01 +CB3 C14 C15 C16 120.969 1.50 +CB3 C14 C15 H15 119.270 1.50 +CB3 C16 C15 H15 119.760 1.50 +CB3 C11 C16 C15 120.747 1.50 +CB3 C11 C16 H16 119.841 1.50 +CB3 C15 C16 H16 119.411 1.50 +CB3 C11 C O 120.984 1.50 +CB3 C11 C N 116.715 1.52 +CB3 O C N 122.301 1.57 +CB3 C N CA 122.566 2.41 +CB3 C N HN 119.557 3.00 +CB3 CA N HN 117.877 3.00 +CB3 N CA CB 110.689 1.50 +CB3 N CA CT 110.079 3.00 +CB3 N CA HA 107.921 1.78 +CB3 CB CA CT 111.466 3.00 +CB3 CB CA HA 108.116 2.79 +CB3 CT CA HA 108.335 1.67 +CB3 CA CB CG 112.849 1.50 +CB3 CA CB HB1 108.657 1.50 +CB3 CA CB HB2 108.657 1.50 +CB3 CG CB HB1 108.696 2.80 +CB3 CG CB HB2 108.696 2.80 +CB3 HB1 CB HB2 107.655 1.50 +CB3 CB CG CD 114.140 3.00 +CB3 CB CG HG1 108.968 1.50 +CB3 CB CG HG2 108.968 1.50 +CB3 CD CG HG1 108.472 1.50 +CB3 CD CG HG2 108.472 1.50 +CB3 HG1 CG HG2 107.541 1.92 +CB3 CG CD OE1 118.251 3.00 +CB3 CG CD OE2 118.251 3.00 +CB3 OE1 CD OE2 123.498 1.82 +CB3 CA CT O1 117.283 2.93 +CB3 CA CT O2 117.283 2.93 +CB3 O1 CT O2 125.433 1.50 +CB3 N10 CP1 CP2 113.410 1.50 +CB3 N10 CP1 HP11 108.892 1.50 +CB3 N10 CP1 HP12 108.892 1.50 +CB3 CP2 CP1 HP11 108.957 1.50 +CB3 CP2 CP1 HP12 108.957 1.50 +CB3 HP11 CP1 HP12 107.774 1.50 +CB3 CP1 CP2 CP3 180.000 3.00 +CB3 CP2 CP3 HP3 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -258,37 +321,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CB3 const_23 NA2 C2 N1 C8A 180.000 10.0 2 -CB3 const_57 C4A C8A N1 C2 0.000 10.0 2 -CB3 const_54 C7 C8 C8A N1 180.000 10.0 2 -CB3 sp2_sp3_11 CP1 N10 C9 C6 -60.000 10.0 6 -CB3 sp2_sp2_5 C13 C14 N10 C9 180.000 5.0 2 -CB3 sp2_sp3_14 C9 N10 CP1 CP2 120.000 10.0 6 -CB3 const_sp2_sp2_3 C C11 C12 C13 180.000 5.0 2 -CB3 const_63 C C11 C16 C15 180.000 10.0 2 -CB3 sp2_sp2_11 O C C11 C12 0.000 5.0 2 -CB3 const_sp2_sp2_5 C11 C12 C13 C14 0.000 5.0 2 -CB3 const_10 C12 C13 C14 N10 180.000 10.0 2 -CB3 const_15 N10 C14 C15 C16 180.000 10.0 2 -CB3 const_17 C14 C15 C16 C11 0.000 10.0 2 -CB3 sp2_sp2_1 N1 C2 NA2 HN21 180.000 5.0 2 -CB3 const_26 NA2 C2 N3 C4 180.000 10.0 2 -CB3 sp2_sp2_15 O C N CA 0.000 5.0 2 -CB3 sp2_sp3_19 C N CA CB 0.000 10.0 6 -CB3 sp3_sp3_1 N CA CB CG 180.000 10.0 3 -CB3 sp2_sp3_25 O1 CT CA N 0.000 10.0 6 -CB3 sp3_sp3_10 CA CB CG CD 180.000 10.0 3 -CB3 sp2_sp3_32 OE1 CD CG CB 120.000 10.0 6 -CB3 sp3_sp3_19 CP3 CP2 CP1 N10 180.000 10.0 3 -CB3 other_tor_1 CP1 CP2 CP3 HP3 180.000 10.0 1 -CB3 const_28 O4 C4 N3 C2 180.000 10.0 2 -CB3 const_32 O4 C4 C4A C5 0.000 10.0 2 -CB3 const_33 C4 C4A C8A N1 0.000 10.0 2 -CB3 const_39 C4 C4A C5 C6 180.000 10.0 2 -CB3 const_42 C4A C5 C6 C9 180.000 10.0 2 -CB3 sp2_sp3_2 C5 C6 C9 N10 -90.000 10.0 6 -CB3 const_47 C9 C6 C7 C8 180.000 10.0 2 -CB3 const_49 C6 C7 C8 C8A 0.000 10.0 2 +CB3 const_0 NA2 C2 N1 C8A 180.000 0.0 1 +CB3 const_1 C4A C8A N1 C2 0.000 0.0 1 +CB3 const_2 C7 C8 C8A N1 180.000 0.0 1 +CB3 sp2_sp3_1 CP1 N10 C9 C6 -60.000 20.0 6 +CB3 sp2_sp2_1 C13 C14 N10 C9 180.000 5.0 2 +CB3 sp2_sp3_2 C9 N10 CP1 CP2 120.000 20.0 6 +CB3 const_3 C C11 C12 C13 180.000 0.0 1 +CB3 const_4 C C11 C16 C15 180.000 0.0 1 +CB3 sp2_sp2_2 O C C11 C12 0.000 5.0 2 +CB3 const_5 C11 C12 C13 C14 0.000 0.0 1 +CB3 const_6 C12 C13 C14 N10 180.000 0.0 1 +CB3 const_7 N10 C14 C15 C16 180.000 0.0 1 +CB3 const_8 C14 C15 C16 C11 0.000 0.0 1 +CB3 sp2_sp2_3 N1 C2 NA2 HN21 180.000 5.0 2 +CB3 const_9 NA2 C2 N3 C4 180.000 0.0 1 +CB3 sp2_sp2_4 O C N CA 0.000 5.0 2 +CB3 sp2_sp3_3 C N CA CB 0.000 20.0 6 +CB3 sp3_sp3_1 N CA CB CG 180.000 10.0 3 +CB3 sp2_sp3_4 O1 CT CA N 0.000 20.0 6 +CB3 sp3_sp3_2 CA CB CG CD 180.000 10.0 3 +CB3 sp2_sp3_5 OE1 CD CG CB 120.000 20.0 6 +CB3 const_10 O4 C4 N3 C2 180.000 0.0 1 +CB3 const_11 O4 C4 C4A C5 0.000 0.0 1 +CB3 const_12 C4 C4A C8A N1 0.000 0.0 1 +CB3 const_13 C4 C4A C5 C6 180.000 0.0 1 +CB3 const_14 C4A C5 C6 C9 180.000 0.0 1 +CB3 sp2_sp3_6 C5 C6 C9 N10 -90.000 20.0 6 +CB3 const_15 C9 C6 C7 C8 180.000 0.0 1 +CB3 const_16 C6 C7 C8 C8A 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -297,84 +359,117 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CB3 chir_1 CA N CT CB positive +CB3 chir_1 CA N CT CB positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CB3 plan-1 C2 0.020 -CB3 plan-1 C4 0.020 -CB3 plan-1 C4A 0.020 -CB3 plan-1 C5 0.020 -CB3 plan-1 C6 0.020 -CB3 plan-1 C7 0.020 -CB3 plan-1 C8 0.020 -CB3 plan-1 C8A 0.020 -CB3 plan-1 C9 0.020 -CB3 plan-1 H5 0.020 -CB3 plan-1 H7 0.020 -CB3 plan-1 H8 0.020 -CB3 plan-1 HN1 0.020 -CB3 plan-1 N1 0.020 -CB3 plan-1 N3 0.020 -CB3 plan-1 NA2 0.020 -CB3 plan-1 O4 0.020 -CB3 plan-2 C 0.020 -CB3 plan-2 C11 0.020 -CB3 plan-2 C12 0.020 -CB3 plan-2 C13 0.020 -CB3 plan-2 C14 0.020 -CB3 plan-2 C15 0.020 -CB3 plan-2 C16 0.020 -CB3 plan-2 H12 0.020 -CB3 plan-2 H13 0.020 -CB3 plan-2 H15 0.020 -CB3 plan-2 H16 0.020 -CB3 plan-2 N10 0.020 -CB3 plan-3 C2 0.020 -CB3 plan-3 HN21 0.020 -CB3 plan-3 HN22 0.020 -CB3 plan-3 NA2 0.020 -CB3 plan-4 C14 0.020 -CB3 plan-4 C9 0.020 -CB3 plan-4 CP1 0.020 -CB3 plan-4 N10 0.020 -CB3 plan-5 C 0.020 -CB3 plan-5 C11 0.020 -CB3 plan-5 N 0.020 -CB3 plan-5 O 0.020 -CB3 plan-6 C 0.020 -CB3 plan-6 CA 0.020 -CB3 plan-6 HN 0.020 -CB3 plan-6 N 0.020 -CB3 plan-7 CD 0.020 -CB3 plan-7 CG 0.020 -CB3 plan-7 OE1 0.020 -CB3 plan-7 OE2 0.020 -CB3 plan-8 CA 0.020 -CB3 plan-8 CT 0.020 -CB3 plan-8 O1 0.020 -CB3 plan-8 O2 0.020 +CB3 plan-1 C2 0.020 +CB3 plan-1 C4 0.020 +CB3 plan-1 C4A 0.020 +CB3 plan-1 C5 0.020 +CB3 plan-1 C8 0.020 +CB3 plan-1 C8A 0.020 +CB3 plan-1 HN1 0.020 +CB3 plan-1 N1 0.020 +CB3 plan-1 N3 0.020 +CB3 plan-1 NA2 0.020 +CB3 plan-1 O4 0.020 +CB3 plan-2 C4 0.020 +CB3 plan-2 C4A 0.020 +CB3 plan-2 C5 0.020 +CB3 plan-2 C6 0.020 +CB3 plan-2 C7 0.020 +CB3 plan-2 C8 0.020 +CB3 plan-2 C8A 0.020 +CB3 plan-2 C9 0.020 +CB3 plan-2 H5 0.020 +CB3 plan-2 H7 0.020 +CB3 plan-2 H8 0.020 +CB3 plan-2 N1 0.020 +CB3 plan-3 C 0.020 +CB3 plan-3 C11 0.020 +CB3 plan-3 C12 0.020 +CB3 plan-3 C13 0.020 +CB3 plan-3 C14 0.020 +CB3 plan-3 C15 0.020 +CB3 plan-3 C16 0.020 +CB3 plan-3 H12 0.020 +CB3 plan-3 H13 0.020 +CB3 plan-3 H15 0.020 +CB3 plan-3 H16 0.020 +CB3 plan-3 N10 0.020 +CB3 plan-4 C2 0.020 +CB3 plan-4 HN21 0.020 +CB3 plan-4 HN22 0.020 +CB3 plan-4 NA2 0.020 +CB3 plan-5 C14 0.020 +CB3 plan-5 C9 0.020 +CB3 plan-5 CP1 0.020 +CB3 plan-5 N10 0.020 +CB3 plan-6 C 0.020 +CB3 plan-6 C11 0.020 +CB3 plan-6 N 0.020 +CB3 plan-6 O 0.020 +CB3 plan-7 C 0.020 +CB3 plan-7 CA 0.020 +CB3 plan-7 HN 0.020 +CB3 plan-7 N 0.020 +CB3 plan-8 CD 0.020 +CB3 plan-8 CG 0.020 +CB3 plan-8 OE1 0.020 +CB3 plan-8 OE2 0.020 +CB3 plan-9 CA 0.020 +CB3 plan-9 CT 0.020 +CB3 plan-9 O1 0.020 +CB3 plan-9 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CB3 ring-1 N1 YES +CB3 ring-1 C2 YES +CB3 ring-1 N3 YES +CB3 ring-1 C4 YES +CB3 ring-1 C4A YES +CB3 ring-1 C8A YES +CB3 ring-2 C4A YES +CB3 ring-2 C5 YES +CB3 ring-2 C6 YES +CB3 ring-2 C7 YES +CB3 ring-2 C8 YES +CB3 ring-2 C8A YES +CB3 ring-3 C11 YES +CB3 ring-3 C12 YES +CB3 ring-3 C13 YES +CB3 ring-3 C14 YES +CB3 ring-3 C15 YES +CB3 ring-3 C16 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -CB3 SMILES ACDLabs 10.04 O=C(O)C(NC(=O)c1ccc(cc1)N(CC#C)Cc2ccc3NC(=NC(=O)c3c2)N)CCC(=O)O -CB3 SMILES_CANONICAL CACTVS 3.341 NC1=NC(=O)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2N1 -CB3 SMILES CACTVS 3.341 NC1=NC(=O)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)ccc2N1 -CB3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C#CCN(Cc1ccc2c(c1)C(=O)N=C(N2)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O -CB3 SMILES "OpenEye OEToolkits" 1.5.0 C#CCN(Cc1ccc2c(c1)C(=O)N=C(N2)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O -CB3 InChI InChI 1.03 InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1 -CB3 InChIKey InChI 1.03 LTKHPMDRMUCUEB-IBGZPJMESA-N +CB3 SMILES ACDLabs 10.04 "O=C(O)C(NC(=O)c1ccc(cc1)N(CC#C)Cc2ccc3NC(=NC(=O)c3c2)N)CCC(=O)O" +CB3 SMILES_CANONICAL CACTVS 3.341 "NC1=NC(=O)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2N1" +CB3 SMILES CACTVS 3.341 "NC1=NC(=O)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)ccc2N1" +CB3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C#CCN(Cc1ccc2c(c1)C(=O)N=C(N2)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O" +CB3 SMILES "OpenEye OEToolkits" 1.5.0 "C#CCN(Cc1ccc2c(c1)C(=O)N=C(N2)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O" +CB3 InChI InChI 1.03 "InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1" +CB3 InChIKey InChI 1.03 LTKHPMDRMUCUEB-IBGZPJMESA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CB3 acedrg 243 "dictionary generator" -CB3 acedrg_database 11 "data source" -CB3 rdkit 2017.03.2 "Chemoinformatics tool" -CB3 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CB3 acedrg 326 "dictionary generator" +CB3 acedrg_database 12 "data source" +CB3 rdkit 2023.03.3 "Chemoinformatics tool" +CB3 servalcat 0.4.120 'optimization tool' diff --git a/c/CCT.cif b/c/CCT.cif index c4f291de8..023f2616e 100644 --- a/c/CCT.cif +++ b/c/CCT.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,111 +7,158 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CCT CCT "5-(4-CYANOPHENYL)-3-{[(2-METHYLPHENYL)SULFONYL]AMINO}THIOPHENE-2-CARBOXYLIC ACID" NON-POLYMER 40 27 . -# +CCT CCT "5-(4-CYANOPHENYL)-3-{[(2-METHYLPHENYL)SULFONYL]AMINO}THIOPHENE-2-CARBOXYLIC ACID" NON-POLYMER 40 27 . + data_comp_CCT -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CCT C1 C CR16 0 12.651 31.323 73.235 -CCT C2 C CR6 0 12.675 30.011 72.779 -CCT C3 C CR16 0 11.557 29.199 72.940 -CCT C4 C CR16 0 10.422 29.700 73.556 -CCT C5 C CR6 0 10.385 31.017 74.017 -CCT C6 C CR16 0 11.514 31.820 73.850 -CCT C7 C CR5 0 6.837 32.189 75.142 -CCT C8 C CR5 0 7.753 32.597 76.117 -CCT C9 C CR15 0 9.085 32.241 75.864 -CCT C10 C CR5 0 9.190 31.557 74.671 -CCT S11 S S2 0 7.686 31.391 73.949 -CCT C12 C CSP 0 13.857 29.491 72.139 -CCT N13 N NSP 0 14.819 29.111 71.640 -CCT C14 C C 0 5.385 32.340 75.018 -CCT O15 O OC -1 4.919 32.701 73.953 -CCT O16 O O 0 4.698 32.100 75.994 -CCT N17 N NH1 0 7.359 33.301 77.270 -CCT S18 S S3 0 8.182 34.557 77.888 -CCT C19 C CR6 0 8.027 36.061 75.562 -CCT C20 C CR6 0 8.858 35.473 76.531 -CCT C21 C CR16 0 10.244 35.598 76.436 -CCT C22 C CR16 0 10.811 36.303 75.392 -CCT C23 C CR16 0 10.014 36.885 74.439 -CCT C24 C CR16 0 8.644 36.765 74.525 -CCT C25 C CH3 0 6.520 35.985 75.573 -CCT O26 O O 0 9.260 33.996 78.637 -CCT O27 O O 0 7.236 35.392 78.552 -CCT H1 H H 0 13.404 31.878 73.129 -CCT H3 H H 0 11.567 28.310 72.633 -CCT H4 H H 0 9.669 29.146 73.663 -CCT H6 H H 0 11.501 32.710 74.158 -CCT H9 H H 0 9.810 32.450 76.428 -CCT H17 H H 0 6.640 33.054 77.673 -CCT H21 H H 0 10.797 35.203 77.084 -CCT H22 H H 0 11.746 36.383 75.336 -CCT H23 H H 0 10.402 37.366 73.726 -CCT H24 H H 0 8.106 37.169 73.864 -CCT H251 H H 0 6.159 36.406 74.776 -CCT H252 H H 0 6.177 36.443 76.357 -CCT H253 H H 0 6.240 35.057 75.596 +CCT C1 C1 C CR16 0 12.728 31.197 73.667 +CCT C2 C2 C CR6 0 12.706 30.140 72.772 +CCT C3 C3 C CR16 0 11.514 29.482 72.513 +CCT C4 C4 C CR16 0 10.353 29.881 73.143 +CCT C5 C5 C CR6 0 10.342 30.941 74.061 +CCT C6 C6 C CR16 0 11.564 31.591 74.295 +CCT C7 C7 C CR5 0 6.718 31.698 75.484 +CCT C8 C8 C CR5 0 7.601 32.542 76.130 +CCT C9 C9 C CR15 0 8.947 32.342 75.697 +CCT C10 C10 C CR5 0 9.100 31.380 74.736 +CCT S11 S11 S S2 0 7.560 30.713 74.357 +CCT C12 C12 C CSP 0 13.918 29.727 72.114 +CCT N13 N13 N NSP 0 14.882 29.401 71.593 +CCT C14 C14 C C 0 5.236 31.558 75.611 +CCT O15 O15 O OC -1 4.645 30.704 74.905 +CCT O16 O16 O O 0 4.671 32.319 76.431 +CCT N17 N17 N NH1 0 7.206 33.478 77.126 +CCT S18 S18 S S3 0 8.150 34.611 77.809 +CCT C19 C19 C CR6 0 8.081 36.235 75.538 +CCT C20 C20 C CR6 0 8.868 35.572 76.497 +CCT C21 C21 C CR16 0 10.258 35.646 76.436 +CCT C22 C22 C CR16 0 10.881 36.363 75.440 +CCT C23 C23 C CR16 0 10.135 37.015 74.503 +CCT C24 C24 C CR16 0 8.765 36.950 74.552 +CCT C25 C25 C CH3 0 6.541 36.232 75.494 +CCT O26 O26 O O 0 9.183 33.880 78.470 +CCT O27 O27 O O 0 7.311 35.472 78.579 +CCT H1 H1 H H 0 13.534 31.650 73.849 +CCT H3 H3 H H 0 11.492 28.761 71.905 +CCT H4 H4 H H 0 9.548 29.415 72.954 +CCT H6 H6 H H 0 11.599 32.317 74.905 +CCT H9 H9 H H 0 9.676 32.820 76.036 +CCT H17 H17 H H 0 6.380 33.467 77.424 +CCT H21 H21 H H 0 10.776 35.199 77.074 +CCT H22 H22 H H 0 11.819 36.407 75.410 +CCT H23 H23 H H 0 10.560 37.511 73.822 +CCT H24 H24 H H 0 8.263 37.406 73.897 +CCT H251 H251 H H 0 6.219 36.930 74.898 +CCT H252 H252 H H 0 6.186 36.394 76.384 +CCT H253 H253 H H 0 6.226 35.370 75.176 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CCT C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +CCT C2 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +CCT C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +CCT C4 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|S<2>,2|C<3>} +CCT C5 C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>} +CCT C6 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|S<2>,2|C<3>} +CCT C7 C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){1|C<3>,1|H<1>} +CCT C8 C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NHS){1|C<3>} +CCT C9 C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]N)(H){3|C<3>} +CCT C10 C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>} +CCT S11 S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,1|N<3>,2|C<3>} +CCT C12 C(C[6a]C[6a]2)(N) +CCT N13 N(CC[6a]) +CCT C14 C(C[5a]C[5a]S[5a])(O)2 +CCT O15 O(CC[5a]O) +CCT O16 O(CC[5a]O) +CCT N17 N(C[5a]C[5a]2)(SC[6a]OO)(H) +CCT S18 S(C[6a]C[6a]2)(NC[5a]H)(O)2 +CCT C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|H<1>} +CCT C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>} +CCT C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +CCT C22 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|S<4>} +CCT C23 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +CCT C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +CCT C25 C(C[6a]C[6a]2)(H)3 +CCT O26 O(SC[6a]NO) +CCT O27 O(SC[6a]NO) +CCT H1 H(C[6a]C[6a]2) +CCT H3 H(C[6a]C[6a]2) +CCT H4 H(C[6a]C[6a]2) +CCT H6 H(C[6a]C[6a]2) +CCT H9 H(C[5a]C[5a]2) +CCT H17 H(NC[5a]S) +CCT H21 H(C[6a]C[6a]2) +CCT H22 H(C[6a]C[6a]2) +CCT H23 H(C[6a]C[6a]2) +CCT H24 H(C[6a]C[6a]2) +CCT H251 H(CC[6a]HH) +CCT H252 H(CC[6a]HH) +CCT H253 H(CC[6a]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CCT C1 C2 DOUBLE y 1.386 0.0109 1.386 0.0109 -CCT C1 C6 SINGLE y 1.382 0.0100 1.382 0.0100 -CCT C2 C3 SINGLE y 1.386 0.0109 1.386 0.0109 -CCT C2 C12 SINGLE n 1.441 0.0112 1.441 0.0112 -CCT C3 C4 DOUBLE y 1.382 0.0100 1.382 0.0100 -CCT C4 C5 SINGLE y 1.392 0.0100 1.392 0.0100 -CCT C5 C6 DOUBLE y 1.392 0.0100 1.392 0.0100 -CCT C5 C10 SINGLE n 1.464 0.0100 1.464 0.0100 -CCT C7 C8 DOUBLE y 1.389 0.0200 1.389 0.0200 -CCT C7 S11 SINGLE y 1.695 0.0200 1.695 0.0200 -CCT C7 C14 SINGLE n 1.463 0.0200 1.463 0.0200 -CCT C8 C9 SINGLE y 1.382 0.0148 1.382 0.0148 -CCT C8 N17 SINGLE n 1.398 0.0200 1.398 0.0200 -CCT C9 C10 DOUBLE y 1.363 0.0200 1.363 0.0200 -CCT C10 S11 SINGLE y 1.695 0.0200 1.695 0.0200 -CCT C12 N13 TRIPLE n 1.149 0.0200 1.149 0.0200 -CCT C14 O15 SINGLE n 1.217 0.0200 1.217 0.0200 -CCT C14 O16 DOUBLE n 1.217 0.0200 1.217 0.0200 -CCT N17 S18 SINGLE n 1.621 0.0100 1.621 0.0100 -CCT S18 C20 SINGLE n 1.764 0.0106 1.764 0.0106 -CCT S18 O26 DOUBLE n 1.427 0.0100 1.427 0.0100 -CCT S18 O27 DOUBLE n 1.427 0.0100 1.427 0.0100 -CCT C19 C20 DOUBLE y 1.396 0.0100 1.396 0.0100 -CCT C19 C24 SINGLE y 1.391 0.0100 1.391 0.0100 -CCT C19 C25 SINGLE n 1.497 0.0200 1.497 0.0200 -CCT C20 C21 SINGLE y 1.388 0.0100 1.388 0.0100 -CCT C21 C22 DOUBLE y 1.379 0.0100 1.379 0.0100 -CCT C22 C23 SINGLE y 1.371 0.0105 1.371 0.0105 -CCT C23 C24 DOUBLE y 1.375 0.0100 1.375 0.0100 -CCT C1 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -CCT C3 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -CCT C4 H4 SINGLE n 1.082 0.0130 0.941 0.0147 -CCT C6 H6 SINGLE n 1.082 0.0130 0.941 0.0147 -CCT C9 H9 SINGLE n 1.082 0.0130 0.942 0.0154 -CCT N17 H17 SINGLE n 1.016 0.0100 0.860 0.0100 -CCT C21 H21 SINGLE n 1.082 0.0130 0.940 0.0163 -CCT C22 H22 SINGLE n 1.082 0.0130 0.940 0.0176 -CCT C23 H23 SINGLE n 1.082 0.0130 0.944 0.0175 -CCT C24 H24 SINGLE n 1.082 0.0130 0.943 0.0173 -CCT C25 H251 SINGLE n 1.089 0.0100 0.971 0.0135 -CCT C25 H252 SINGLE n 1.089 0.0100 0.971 0.0135 -CCT C25 H253 SINGLE n 1.089 0.0100 0.971 0.0135 +CCT C1 C2 DOUBLE y 1.388 0.0115 1.388 0.0115 +CCT C1 C6 SINGLE y 1.380 0.0100 1.380 0.0100 +CCT C2 C3 SINGLE y 1.388 0.0115 1.388 0.0115 +CCT C2 C12 SINGLE n 1.440 0.0107 1.440 0.0107 +CCT C3 C4 DOUBLE y 1.380 0.0100 1.380 0.0100 +CCT C4 C5 SINGLE y 1.398 0.0100 1.398 0.0100 +CCT C5 C6 DOUBLE y 1.398 0.0100 1.398 0.0100 +CCT C5 C10 SINGLE n 1.469 0.0100 1.469 0.0100 +CCT C7 C8 DOUBLE y 1.380 0.0100 1.380 0.0100 +CCT C7 S11 SINGLE y 1.725 0.0138 1.725 0.0138 +CCT C7 C14 SINGLE n 1.487 0.0156 1.487 0.0156 +CCT C8 C9 SINGLE y 1.396 0.0200 1.396 0.0200 +CCT C8 N17 SINGLE n 1.402 0.0200 1.402 0.0200 +CCT C9 C10 DOUBLE y 1.362 0.0100 1.362 0.0100 +CCT C10 S11 SINGLE y 1.721 0.0100 1.721 0.0100 +CCT C12 N13 TRIPLE n 1.143 0.0104 1.143 0.0104 +CCT C14 O15 SINGLE n 1.253 0.0200 1.253 0.0200 +CCT C14 O16 DOUBLE n 1.253 0.0200 1.253 0.0200 +CCT N17 S18 SINGLE n 1.621 0.0100 1.621 0.0100 +CCT S18 C20 SINGLE n 1.761 0.0134 1.761 0.0134 +CCT S18 O26 DOUBLE n 1.428 0.0100 1.428 0.0100 +CCT S18 O27 DOUBLE n 1.428 0.0100 1.428 0.0100 +CCT C19 C20 DOUBLE y 1.397 0.0100 1.397 0.0100 +CCT C19 C24 SINGLE y 1.392 0.0109 1.392 0.0109 +CCT C19 C25 SINGLE n 1.525 0.0200 1.525 0.0200 +CCT C20 C21 SINGLE y 1.388 0.0100 1.388 0.0100 +CCT C21 C22 DOUBLE y 1.379 0.0100 1.379 0.0100 +CCT C22 C23 SINGLE y 1.370 0.0123 1.370 0.0123 +CCT C23 C24 DOUBLE y 1.374 0.0100 1.374 0.0100 +CCT C1 H1 SINGLE n 1.085 0.0150 0.943 0.0163 +CCT C3 H3 SINGLE n 1.085 0.0150 0.943 0.0163 +CCT C4 H4 SINGLE n 1.085 0.0150 0.950 0.0100 +CCT C6 H6 SINGLE n 1.085 0.0150 0.950 0.0100 +CCT C9 H9 SINGLE n 1.085 0.0150 0.942 0.0186 +CCT N17 H17 SINGLE n 1.013 0.0120 0.879 0.0200 +CCT C21 H21 SINGLE n 1.085 0.0150 0.937 0.0168 +CCT C22 H22 SINGLE n 1.085 0.0150 0.940 0.0185 +CCT C23 H23 SINGLE n 1.085 0.0150 0.944 0.0180 +CCT C24 H24 SINGLE n 1.085 0.0150 0.944 0.0143 +CCT C25 H251 SINGLE n 1.092 0.0100 0.972 0.0144 +CCT C25 H252 SINGLE n 1.092 0.0100 0.972 0.0144 +CCT C25 H253 SINGLE n 1.092 0.0100 0.972 0.0144 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -120,74 +166,75 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CCT C2 C1 C6 119.891 1.50 -CCT C2 C1 H1 120.409 1.50 -CCT C6 C1 H1 119.700 1.50 -CCT C1 C2 C3 120.074 1.50 -CCT C1 C2 C12 119.963 1.50 -CCT C3 C2 C12 119.963 1.50 -CCT C2 C3 C4 119.891 1.50 -CCT C2 C3 H3 120.409 1.50 -CCT C4 C3 H3 119.700 1.50 -CCT C3 C4 C5 120.600 1.50 -CCT C3 C4 H4 119.751 1.50 -CCT C5 C4 H4 119.649 1.50 -CCT C4 C5 C6 118.945 1.50 -CCT C4 C5 C10 120.528 1.61 -CCT C6 C5 C10 120.528 1.61 -CCT C1 C6 C5 120.600 1.50 -CCT C1 C6 H6 119.751 1.50 -CCT C5 C6 H6 119.649 1.50 -CCT C8 C7 S11 108.239 3.00 -CCT C8 C7 C14 132.671 2.44 -CCT S11 C7 C14 119.090 3.00 -CCT C7 C8 C9 108.027 2.27 -CCT C7 C8 N17 126.780 2.73 -CCT C9 C8 N17 125.192 3.00 -CCT C8 C9 C10 107.256 1.50 -CCT C8 C9 H9 126.149 1.50 -CCT C10 C9 H9 126.595 1.50 -CCT C5 C10 C9 131.138 2.36 -CCT C5 C10 S11 120.623 3.00 -CCT C9 C10 S11 108.239 3.00 -CCT C7 S11 C10 108.239 3.00 -CCT C2 C12 N13 177.968 1.50 -CCT C7 C14 O15 118.485 3.00 -CCT C7 C14 O16 118.485 3.00 -CCT O15 C14 O16 123.030 1.50 -CCT C8 N17 S18 122.174 2.29 -CCT C8 N17 H17 119.369 1.95 -CCT S18 N17 H17 118.458 1.50 -CCT N17 S18 C20 106.775 1.50 -CCT N17 S18 O26 107.377 1.60 -CCT N17 S18 O27 107.377 1.60 -CCT C20 S18 O26 108.022 1.50 -CCT C20 S18 O27 108.022 1.50 -CCT O26 S18 O27 120.098 1.50 -CCT C20 C19 C24 117.399 1.50 -CCT C20 C19 C25 123.723 1.50 -CCT C24 C19 C25 118.878 1.50 -CCT S18 C20 C19 120.274 1.96 -CCT S18 C20 C21 119.078 1.50 -CCT C19 C20 C21 120.648 1.50 -CCT C20 C21 C22 119.943 1.50 -CCT C20 C21 H21 119.843 1.50 -CCT C22 C21 H21 120.212 1.50 -CCT C21 C22 C23 120.280 1.50 -CCT C21 C22 H22 119.759 1.50 -CCT C23 C22 H22 119.961 1.50 -CCT C22 C23 C24 120.144 1.50 -CCT C22 C23 H23 119.973 1.50 -CCT C24 C23 H23 119.883 1.50 -CCT C19 C24 C23 121.589 1.50 -CCT C19 C24 H24 118.885 1.50 -CCT C23 C24 H24 119.526 1.50 -CCT C19 C25 H251 109.582 1.50 -CCT C19 C25 H252 109.582 1.50 -CCT C19 C25 H253 109.582 1.50 -CCT H251 C25 H252 109.348 1.50 -CCT H251 C25 H253 109.348 1.50 -CCT H252 C25 H253 109.348 1.50 +CCT C2 C1 C6 119.863 1.50 +CCT C2 C1 H1 120.361 1.50 +CCT C6 C1 H1 119.777 1.50 +CCT C1 C2 C3 120.075 1.50 +CCT C1 C2 C12 119.962 1.50 +CCT C3 C2 C12 119.962 1.50 +CCT C2 C3 C4 119.863 1.50 +CCT C2 C3 H3 120.361 1.50 +CCT C4 C3 H3 119.777 1.50 +CCT C3 C4 C5 121.091 1.50 +CCT C3 C4 H4 119.556 1.50 +CCT C5 C4 H4 119.353 1.50 +CCT C4 C5 C6 118.017 1.50 +CCT C4 C5 C10 120.992 1.50 +CCT C6 C5 C10 120.992 1.50 +CCT C1 C6 C5 121.091 1.50 +CCT C1 C6 H6 119.556 1.50 +CCT C5 C6 H6 119.353 1.50 +CCT C8 C7 S11 111.876 1.50 +CCT C8 C7 C14 129.896 3.00 +CCT S11 C7 C14 118.228 2.08 +CCT C7 C8 C9 109.577 3.00 +CCT C7 C8 N17 126.973 3.00 +CCT C9 C8 N17 123.450 3.00 +CCT C8 C9 C10 109.906 3.00 +CCT C8 C9 H9 126.438 1.75 +CCT C10 C9 H9 123.656 1.50 +CCT C5 C10 C9 128.072 1.50 +CCT C5 C10 S11 120.866 1.50 +CCT C9 C10 S11 111.062 1.50 +CCT C7 S11 C10 97.580 1.50 +CCT C2 C12 N13 180.000 3.00 +CCT C7 C14 O15 117.452 3.00 +CCT C7 C14 O16 117.452 3.00 +CCT O15 C14 O16 125.097 1.52 +CCT C8 N17 S18 122.822 2.35 +CCT C8 N17 H17 120.002 1.76 +CCT S18 N17 H17 117.176 3.00 +CCT N17 S18 C20 106.291 2.32 +CCT N17 S18 O26 107.377 2.58 +CCT N17 S18 O27 107.377 2.58 +CCT C20 S18 O26 107.997 1.50 +CCT C20 S18 O27 107.997 1.50 +CCT O26 S18 O27 120.112 1.50 +CCT C20 C19 C24 115.914 1.50 +CCT C20 C19 C25 124.404 1.50 +CCT C24 C19 C25 119.682 1.50 +CCT S18 C20 C19 120.141 3.00 +CCT S18 C20 C21 118.867 1.50 +CCT C19 C20 C21 120.992 1.50 +CCT C20 C21 C22 120.266 1.50 +CCT C20 C21 H21 119.688 1.50 +CCT C22 C21 H21 120.046 1.50 +CCT C21 C22 C23 120.590 1.50 +CCT C21 C22 H22 119.604 1.50 +CCT C23 C22 H22 119.806 1.50 +CCT C22 C23 C24 120.483 1.50 +CCT C22 C23 H23 119.814 1.50 +CCT C24 C23 H23 119.703 1.50 +CCT C19 C24 C23 121.755 1.50 +CCT C19 C24 H24 118.820 1.80 +CCT C23 C24 H24 119.425 1.50 +CCT C19 C25 H251 109.609 1.64 +CCT C19 C25 H252 109.609 1.64 +CCT C19 C25 H253 109.609 1.64 +CCT H251 C25 H252 109.334 1.91 +CCT H251 C25 H253 109.334 1.91 +CCT H252 C25 H253 109.334 1.91 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -198,30 +245,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CCT const_36 C6 C1 C2 C12 180.000 10.0 2 -CCT const_55 C2 C1 C6 C5 0.000 10.0 2 -CCT sp2_sp3_2 C8 N17 S18 O26 120.000 10.0 6 -CCT sp2_sp3_9 C19 C20 S18 N17 30.000 10.0 6 -CCT const_18 C25 C19 C20 S18 0.000 10.0 2 -CCT const_63 C25 C19 C24 C23 180.000 10.0 2 -CCT sp2_sp3_13 C20 C19 C25 H251 150.000 10.0 6 -CCT const_21 S18 C20 C21 C22 180.000 10.0 2 -CCT other_tor_1 N13 C12 C2 C1 90.000 10.0 1 -CCT const_41 C12 C2 C3 C4 180.000 10.0 2 -CCT const_23 C20 C21 C22 C23 0.000 10.0 2 -CCT const_27 C21 C22 C23 C24 0.000 10.0 2 -CCT const_31 C22 C23 C24 C19 0.000 10.0 2 -CCT const_43 C2 C3 C4 C5 0.000 10.0 2 -CCT const_47 C3 C4 C5 C6 0.000 10.0 2 -CCT const_51 C4 C5 C6 C1 0.000 10.0 2 -CCT sp2_sp2_1 C9 C10 C5 C4 180.000 5.0 2 -CCT const_60 C14 C7 S11 C10 180.000 10.0 2 -CCT sp2_sp2_5 O15 C14 C7 C8 180.000 5.0 2 -CCT const_sp2_sp2_4 C14 C7 C8 N17 0.000 5.0 2 -CCT sp2_sp2_9 C7 C8 N17 S18 180.000 5.0 2 -CCT const_sp2_sp2_7 N17 C8 C9 C10 180.000 5.0 2 -CCT const_11 C5 C10 C9 C8 180.000 10.0 2 -CCT const_14 C5 C10 S11 C7 180.000 10.0 2 +CCT const_0 C6 C1 C2 C12 180.000 0.0 1 +CCT const_1 C2 C1 C6 C5 0.000 0.0 1 +CCT sp2_sp3_1 C8 N17 S18 O26 120.000 20.0 6 +CCT sp2_sp3_2 C19 C20 S18 N17 30.000 20.0 6 +CCT const_2 C25 C19 C20 S18 0.000 0.0 1 +CCT const_3 C25 C19 C24 C23 180.000 0.0 1 +CCT sp2_sp3_3 C20 C19 C25 H251 150.000 20.0 6 +CCT const_4 S18 C20 C21 C22 180.000 0.0 1 +CCT const_5 C12 C2 C3 C4 180.000 0.0 1 +CCT const_6 C20 C21 C22 C23 0.000 0.0 1 +CCT const_7 C21 C22 C23 C24 0.000 0.0 1 +CCT const_8 C22 C23 C24 C19 0.000 0.0 1 +CCT const_9 C2 C3 C4 C5 0.000 0.0 1 +CCT const_10 C3 C4 C5 C6 0.000 0.0 1 +CCT const_11 C4 C5 C6 C1 0.000 0.0 1 +CCT sp2_sp2_1 C9 C10 C5 C4 180.000 5.0 2 +CCT const_12 C14 C7 S11 C10 180.000 0.0 1 +CCT sp2_sp2_2 O15 C14 C7 C8 180.000 5.0 2 +CCT const_13 C14 C7 C8 N17 0.000 0.0 1 +CCT sp2_sp2_3 C7 C8 N17 S18 180.000 5.0 2 +CCT const_14 N17 C8 C9 C10 180.000 0.0 1 +CCT const_15 C5 C10 C9 C8 180.000 0.0 1 +CCT const_16 C5 C10 S11 C7 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -230,72 +277,98 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CCT chir_1 S18 O26 O27 N17 both +CCT chir_1 S18 O26 O27 N17 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CCT plan-1 C1 0.020 -CCT plan-1 C10 0.020 -CCT plan-1 C12 0.020 -CCT plan-1 C2 0.020 -CCT plan-1 C3 0.020 -CCT plan-1 C4 0.020 -CCT plan-1 C5 0.020 -CCT plan-1 C6 0.020 -CCT plan-1 H1 0.020 -CCT plan-1 H3 0.020 -CCT plan-1 H4 0.020 -CCT plan-1 H6 0.020 -CCT plan-2 C10 0.020 -CCT plan-2 C14 0.020 -CCT plan-2 C5 0.020 -CCT plan-2 C7 0.020 -CCT plan-2 C8 0.020 -CCT plan-2 C9 0.020 -CCT plan-2 H9 0.020 -CCT plan-2 N17 0.020 -CCT plan-2 S11 0.020 -CCT plan-3 C19 0.020 -CCT plan-3 C20 0.020 -CCT plan-3 C21 0.020 -CCT plan-3 C22 0.020 -CCT plan-3 C23 0.020 -CCT plan-3 C24 0.020 -CCT plan-3 C25 0.020 -CCT plan-3 H21 0.020 -CCT plan-3 H22 0.020 -CCT plan-3 H23 0.020 -CCT plan-3 H24 0.020 -CCT plan-3 S18 0.020 -CCT plan-4 C14 0.020 -CCT plan-4 C7 0.020 -CCT plan-4 O15 0.020 -CCT plan-4 O16 0.020 -CCT plan-5 C8 0.020 -CCT plan-5 H17 0.020 -CCT plan-5 N17 0.020 -CCT plan-5 S18 0.020 +CCT plan-1 C1 0.020 +CCT plan-1 C10 0.020 +CCT plan-1 C12 0.020 +CCT plan-1 C2 0.020 +CCT plan-1 C3 0.020 +CCT plan-1 C4 0.020 +CCT plan-1 C5 0.020 +CCT plan-1 C6 0.020 +CCT plan-1 H1 0.020 +CCT plan-1 H3 0.020 +CCT plan-1 H4 0.020 +CCT plan-1 H6 0.020 +CCT plan-2 C10 0.020 +CCT plan-2 C14 0.020 +CCT plan-2 C5 0.020 +CCT plan-2 C7 0.020 +CCT plan-2 C8 0.020 +CCT plan-2 C9 0.020 +CCT plan-2 H9 0.020 +CCT plan-2 N17 0.020 +CCT plan-2 S11 0.020 +CCT plan-3 C19 0.020 +CCT plan-3 C20 0.020 +CCT plan-3 C21 0.020 +CCT plan-3 C22 0.020 +CCT plan-3 C23 0.020 +CCT plan-3 C24 0.020 +CCT plan-3 C25 0.020 +CCT plan-3 H21 0.020 +CCT plan-3 H22 0.020 +CCT plan-3 H23 0.020 +CCT plan-3 H24 0.020 +CCT plan-3 S18 0.020 +CCT plan-4 C14 0.020 +CCT plan-4 C7 0.020 +CCT plan-4 O15 0.020 +CCT plan-4 O16 0.020 +CCT plan-5 C8 0.020 +CCT plan-5 H17 0.020 +CCT plan-5 N17 0.020 +CCT plan-5 S18 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CCT ring-1 C1 YES +CCT ring-1 C2 YES +CCT ring-1 C3 YES +CCT ring-1 C4 YES +CCT ring-1 C5 YES +CCT ring-1 C6 YES +CCT ring-2 C7 YES +CCT ring-2 C8 YES +CCT ring-2 C9 YES +CCT ring-2 C10 YES +CCT ring-2 S11 YES +CCT ring-3 C19 YES +CCT ring-3 C20 YES +CCT ring-3 C21 YES +CCT ring-3 C22 YES +CCT ring-3 C23 YES +CCT ring-3 C24 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -CCT SMILES ACDLabs 10.04 O=C(O)c2sc(cc2NS(=O)(=O)c1ccccc1C)c3ccc(C#N)cc3 -CCT SMILES_CANONICAL CACTVS 3.341 Cc1ccccc1[S](=O)(=O)Nc2cc(sc2C(O)=O)c3ccc(cc3)C#N -CCT SMILES CACTVS 3.341 Cc1ccccc1[S](=O)(=O)Nc2cc(sc2C(O)=O)c3ccc(cc3)C#N -CCT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccccc1S(=O)(=O)Nc2cc(sc2C(=O)O)c3ccc(cc3)C#N -CCT SMILES "OpenEye OEToolkits" 1.5.0 Cc1ccccc1S(=O)(=O)Nc2cc(sc2C(=O)O)c3ccc(cc3)C#N -CCT InChI InChI 1.03 InChI=1S/C19H14N2O4S2/c1-12-4-2-3-5-17(12)27(24,25)21-15-10-16(26-18(15)19(22)23)14-8-6-13(11-20)7-9-14/h2-10,21H,1H3,(H,22,23) -CCT InChIKey InChI 1.03 RYXAHMSZLLIPRO-UHFFFAOYSA-N +CCT SMILES ACDLabs 10.04 "O=C(O)c2sc(cc2NS(=O)(=O)c1ccccc1C)c3ccc(C#N)cc3" +CCT SMILES_CANONICAL CACTVS 3.341 "Cc1ccccc1[S](=O)(=O)Nc2cc(sc2C(O)=O)c3ccc(cc3)C#N" +CCT SMILES CACTVS 3.341 "Cc1ccccc1[S](=O)(=O)Nc2cc(sc2C(O)=O)c3ccc(cc3)C#N" +CCT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccccc1S(=O)(=O)Nc2cc(sc2C(=O)O)c3ccc(cc3)C#N" +CCT SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccccc1S(=O)(=O)Nc2cc(sc2C(=O)O)c3ccc(cc3)C#N" +CCT InChI InChI 1.03 "InChI=1S/C19H14N2O4S2/c1-12-4-2-3-5-17(12)27(24,25)21-15-10-16(26-18(15)19(22)23)14-8-6-13(11-20)7-9-14/h2-10,21H,1H3,(H,22,23)" +CCT InChIKey InChI 1.03 RYXAHMSZLLIPRO-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CCT acedrg 243 "dictionary generator" -CCT acedrg_database 11 "data source" -CCT rdkit 2017.03.2 "Chemoinformatics tool" -CCT refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CCT acedrg 326 "dictionary generator" +CCT acedrg_database 12 "data source" +CCT rdkit 2023.03.3 "Chemoinformatics tool" +CCT servalcat 0.4.120 'optimization tool' diff --git a/c/CCX.cif b/c/CCX.cif index 36cfb8b0f..ab900d004 100644 --- a/c/CCX.cif +++ b/c/CCX.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,159 +7,229 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CCX CCX 3-cyano-N-{1-[4-(5-cyano-1H-indol-3-yl)butyl]piperidin-4-yl}-1H-indole-7-carboxamide NON-POLYMER 63 35 . -# +CCX CCX "3-cyano-N-{1-[4-(5-cyano-1H-indol-3-yl)butyl]piperidin-4-yl}-1H-indole-7-carboxamide" NON-POLYMER 63 35 . + data_comp_CCX -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CCX C1 C CR56 0 -1.429 -22.866 -55.810 -CCX C2 C CR56 0 -0.479 -23.337 -56.743 -CCX C3 C CR16 0 -1.347 -21.534 -55.371 -CCX C4 C CR16 0 0.538 -22.522 -57.241 -CCX C5 C CR6 0 -0.331 -20.716 -55.868 -CCX C6 C CR16 0 0.600 -21.214 -56.796 -CCX C7 C CR5 0 -2.315 -23.963 -55.522 -CCX C8 C CR15 0 -1.872 -25.014 -56.272 -CCX N9 N NR5 0 -0.774 -24.649 -57.005 -CCX C10 C CH2 0 -3.484 -23.931 -54.583 -CCX C11 C CSP 0 -0.236 -19.347 -55.425 -CCX N12 N NSP 0 -0.164 -18.244 -55.111 -CCX C13 C CH2 0 -3.114 -24.064 -53.109 -CCX C14 C CH2 0 -4.306 -24.213 -52.181 -CCX C15 C CH2 0 -5.126 -22.937 -52.070 -CCX C16 C CH2 0 -6.630 -22.784 -48.594 -CCX C17 C CH1 0 -7.843 -21.906 -48.879 -CCX C18 C CH2 0 -5.590 -22.644 -49.697 -CCX C19 C CH2 0 -8.385 -22.186 -50.275 -CCX N20 N NT 0 -6.157 -22.975 -51.016 -CCX C21 C CH2 0 -7.284 -22.075 -51.321 -CCX N22 N NH1 0 -8.882 -22.126 -47.868 -CCX C23 C C 0 -8.871 -21.546 -46.644 -CCX C24 C CR6 0 -9.971 -21.931 -45.704 -CCX C25 C CR16 0 -12.086 -22.620 -43.933 -CCX C26 C CR56 0 -10.959 -23.446 -44.033 -CCX C27 C CR16 0 -12.149 -21.476 -44.705 -CCX C28 C CR56 0 -9.915 -23.095 -44.914 -CCX C29 C CR16 0 -11.116 -21.135 -45.573 -CCX C30 C CR5 0 -10.559 -24.673 -43.407 -CCX C31 C CR15 0 -9.320 -25.013 -43.917 -CCX N32 N NR5 0 -8.945 -24.057 -44.822 -CCX C33 C CSP 0 -11.290 -25.416 -42.437 -CCX N34 N NSP 0 -11.863 -26.041 -41.662 -CCX O35 O O 0 -8.001 -20.752 -46.283 -CCX H3 H H 0 -1.966 -21.206 -54.755 -CCX H4 H H 0 1.162 -22.853 -57.862 -CCX H6 H H 0 1.281 -20.654 -57.124 -CCX H8 H H 0 -2.263 -25.874 -56.288 -CCX HN9 H H 0 -0.333 -25.173 -57.553 -CCX H10 H H 0 -4.101 -24.657 -54.821 -CCX H10A H H 0 -3.970 -23.087 -54.712 -CCX H13 H H 0 -2.603 -23.270 -52.847 -CCX H13A H H 0 -2.531 -24.846 -53.007 -CCX H14 H H 0 -3.984 -24.470 -51.291 -CCX H14A H H 0 -4.880 -24.936 -52.515 -CCX H15 H H 0 -5.557 -22.772 -52.931 -CCX H15A H H 0 -4.523 -22.188 -51.897 -CCX H16 H H 0 -6.233 -22.524 -47.734 -CCX H16A H H 0 -6.913 -23.722 -48.528 -CCX H17 H H 0 -7.557 -20.952 -48.842 -CCX H18 H H 0 -4.841 -23.235 -49.508 -CCX H18A H H 0 -5.257 -21.730 -49.710 -CCX H19 H H 0 -9.099 -21.545 -50.483 -CCX H19A H H 0 -8.770 -23.089 -50.301 -CCX H21 H H 0 -6.961 -21.157 -51.355 -CCX H21A H H 0 -7.651 -22.299 -52.194 -CCX HN22 H H 0 -9.542 -22.662 -48.064 -CCX H25 H H 0 -12.784 -22.841 -43.354 -CCX H27 H H 0 -12.907 -20.916 -44.642 -CCX H29 H H 0 -11.189 -20.350 -46.084 -CCX H31 H H 0 -8.804 -25.768 -43.696 -CCX HN32 H H 0 -8.192 -24.064 -45.274 +CCX C1 C1 C CR56 0 -1.416 -22.789 -55.980 +CCX C2 C2 C CR56 0 -0.444 -23.212 -56.911 +CCX C3 C3 C CR16 0 -1.327 -21.504 -55.447 +CCX C4 C4 C CR16 0 0.600 -22.392 -57.317 +CCX C5 C5 C CR6 0 -0.286 -20.688 -55.852 +CCX C6 C6 C CR16 0 0.670 -21.127 -56.779 +CCX C7 C7 C CR5 0 -2.333 -23.890 -55.801 +CCX C8 C8 C CR15 0 -1.883 -24.893 -56.608 +CCX N9 N9 N NH1 0 -0.755 -24.496 -57.275 +CCX C10 C10 C CH2 0 -3.531 -23.895 -54.896 +CCX C11 C11 C CSP 0 -0.180 -19.360 -55.313 +CCX N12 N12 N NSP 0 -0.095 -18.304 -54.884 +CCX C13 C13 C CH2 0 -3.200 -24.199 -53.435 +CCX C14 C14 C CH2 0 -4.361 -24.237 -52.443 +CCX C15 C15 C CH2 0 -4.764 -22.897 -51.830 +CCX C16 C16 C CH2 0 -6.373 -22.933 -48.328 +CCX C17 C17 C CH1 0 -7.656 -22.157 -48.638 +CCX C18 C18 C CH2 0 -5.314 -22.725 -49.407 +CCX C19 C19 C CH2 0 -8.152 -22.455 -50.053 +CCX N20 N20 N N30 0 -5.831 -23.028 -50.764 +CCX C21 C21 C CH2 0 -7.051 -22.252 -51.091 +CCX N22 N22 N NH1 0 -8.717 -22.459 -47.667 +CCX C23 C23 C C 0 -9.602 -21.552 -47.161 +CCX C24 C24 C CR6 0 -10.472 -21.946 -45.991 +CCX C25 C25 C CR16 0 -12.318 -22.580 -43.914 +CCX C26 C26 C CR56 0 -11.092 -23.244 -43.981 +CCX C27 C27 C CR16 0 -12.614 -21.632 -44.866 +CCX C28 C28 C CR56 0 -10.180 -22.937 -45.026 +CCX C29 C29 C CR16 0 -11.716 -21.331 -45.888 +CCX C30 C30 C CR5 0 -10.490 -24.252 -43.180 +CCX C31 C31 C CR15 0 -9.255 -24.528 -43.731 +CCX N32 N32 N NH1 0 -9.081 -23.730 -44.828 +CCX C33 C33 C CSP 0 -11.063 -24.866 -42.033 +CCX N34 N34 N NSP 0 -11.525 -25.359 -41.111 +CCX O35 O35 O O 0 -9.657 -20.393 -47.593 +CCX H3 H3 H H 0 -1.959 -21.201 -54.829 +CCX H4 H4 H H 0 1.242 -22.694 -57.942 +CCX H6 H6 H H 0 1.371 -20.551 -57.040 +CCX H8 H8 H H 0 -2.285 -25.742 -56.700 +CCX HN9 HN9 H H 0 -0.306 -24.985 -57.842 +CCX H10 H10 H H 0 -4.168 -24.560 -55.216 +CCX H10A H10A H H 0 -3.969 -23.026 -54.943 +CCX H13 H13 H H 0 -2.541 -23.536 -53.130 +CCX H13A H13A H H 0 -2.743 -25.067 -53.407 +CCX H14 H14 H H 0 -4.118 -24.849 -51.715 +CCX H14A H14A H H 0 -5.147 -24.621 -52.893 +CCX H15 H15 H H 0 -5.086 -22.311 -52.544 +CCX H15A H15A H H 0 -3.969 -22.475 -51.444 +CCX H16 H16 H H 0 -6.582 -23.895 -48.255 +CCX H16A H16A H H 0 -6.016 -22.636 -47.458 +CCX H17 H17 H H 0 -7.446 -21.184 -48.580 +CCX H18 H18 H H 0 -4.554 -23.306 -49.216 +CCX H18A H18A H H 0 -4.998 -21.800 -49.375 +CCX H19 H19 H H 0 -8.911 -21.862 -50.262 +CCX H19A H19A H H 0 -8.475 -23.385 -50.097 +CCX H21 H21 H H 0 -6.831 -21.301 -51.148 +CCX H21A H21A H H 0 -7.387 -22.533 -51.962 +CCX HN22 HN22 H H 0 -8.830 -23.296 -47.471 +CCX H25 H25 H H 0 -12.927 -22.776 -43.230 +CCX H27 H27 H H 0 -13.440 -21.179 -44.827 +CCX H29 H29 H H 0 -11.957 -20.676 -46.520 +CCX H31 H31 H H 0 -8.635 -25.154 -43.412 +CCX HN32 HN32 H H 0 -8.362 -23.740 -45.318 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CCX C1 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,3|H<1>} +CCX C2 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>} +CCX C3 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +CCX C4 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +CCX C5 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CN){1|H<1>,2|C<3>} +CCX C6 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<3>} +CCX C7 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>} +CCX C8 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>} +CCX N9 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>} +CCX C10 C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2 +CCX C11 C(C[6a]C[6a]2)(N) +CCX N12 N(CC[6a]) +CCX C13 C(CC[5a]HH)(CCHH)(H)2 +CCX C14 C(CN[6]HH)(CCHH)(H)2 +CCX C15 C(N[6]C[6]2)(CCHH)(H)2 +CCX C16 C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +CCX C17 C[6](C[6]C[6]HH)2(NCH)(H){1|N<3>,4|H<1>} +CCX C18 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +CCX C19 C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +CCX N20 N[6](C[6]C[6]HH)2(CCHH){1|C<4>,4|H<1>} +CCX C21 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +CCX N22 N(C[6]C[6]2H)(CC[6a]O)(H) +CCX C23 C(C[6a]C[5a,6a]C[6a])(NC[6]H)(O) +CCX C24 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(CNO){2|H<1>,3|C<3>} +CCX C25 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +CCX C26 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>} +CCX C27 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){3|C<3>} +CCX C28 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|C<2>,1|C<3>,3|H<1>} +CCX C29 C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +CCX C30 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN){2|C<3>,2|H<1>} +CCX C31 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>} +CCX N32 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<2>,3|C<3>} +CCX C33 C(C[5a]C[5a,6a]C[5a])(N) +CCX N34 N(CC[5a]) +CCX O35 O(CC[6a]N) +CCX H3 H(C[6a]C[5a,6a]C[6a]) +CCX H4 H(C[6a]C[5a,6a]C[6a]) +CCX H6 H(C[6a]C[6a]2) +CCX H8 H(C[5a]C[5a]N[5a]) +CCX HN9 H(N[5a]C[5a,6a]C[5a]) +CCX H10 H(CC[5a]CH) +CCX H10A H(CC[5a]CH) +CCX H13 H(CCCH) +CCX H13A H(CCCH) +CCX H14 H(CCCH) +CCX H14A H(CCCH) +CCX H15 H(CN[6]CH) +CCX H15A H(CN[6]CH) +CCX H16 H(C[6]C[6]2H) +CCX H16A H(C[6]C[6]2H) +CCX H17 H(C[6]C[6]2N) +CCX H18 H(C[6]C[6]N[6]H) +CCX H18A H(C[6]C[6]N[6]H) +CCX H19 H(C[6]C[6]2H) +CCX H19A H(C[6]C[6]2H) +CCX H21 H(C[6]C[6]N[6]H) +CCX H21A H(C[6]C[6]N[6]H) +CCX HN22 H(NC[6]C) +CCX H25 H(C[6a]C[5a,6a]C[6a]) +CCX H27 H(C[6a]C[6a]2) +CCX H29 H(C[6a]C[6a]2) +CCX H31 H(C[5a]C[5a]N[5a]) +CCX HN32 H(N[5a]C[5a,6a]C[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CCX C1 C2 SINGLE y 1.411 0.0100 1.411 0.0100 -CCX C1 C3 DOUBLE y 1.401 0.0104 1.401 0.0104 -CCX C1 C7 SINGLE y 1.439 0.0100 1.439 0.0100 -CCX C2 C4 DOUBLE y 1.392 0.0100 1.392 0.0100 -CCX C2 N9 SINGLE y 1.370 0.0100 1.370 0.0100 -CCX C3 C5 SINGLE y 1.392 0.0107 1.392 0.0107 -CCX C4 C6 SINGLE y 1.378 0.0106 1.378 0.0106 -CCX C5 C6 DOUBLE y 1.399 0.0124 1.399 0.0124 -CCX C5 C11 SINGLE n 1.442 0.0100 1.442 0.0100 -CCX C7 C8 DOUBLE y 1.365 0.0100 1.365 0.0100 -CCX C7 C10 SINGLE n 1.500 0.0100 1.500 0.0100 -CCX C8 N9 SINGLE y 1.369 0.0100 1.369 0.0100 -CCX C10 C13 SINGLE n 1.525 0.0100 1.525 0.0100 -CCX C11 N12 TRIPLE n 1.149 0.0200 1.149 0.0200 -CCX C13 C14 SINGLE n 1.518 0.0153 1.518 0.0153 -CCX C14 C15 SINGLE n 1.519 0.0160 1.519 0.0160 -CCX C15 N20 SINGLE n 1.470 0.0100 1.470 0.0100 -CCX C16 C17 SINGLE n 1.522 0.0100 1.522 0.0100 -CCX C16 C18 SINGLE n 1.517 0.0183 1.517 0.0183 -CCX C17 C19 SINGLE n 1.522 0.0100 1.522 0.0100 -CCX C17 N22 SINGLE n 1.464 0.0100 1.464 0.0100 -CCX C18 N20 SINGLE n 1.464 0.0160 1.464 0.0160 -CCX C19 C21 SINGLE n 1.517 0.0183 1.517 0.0183 -CCX N20 C21 SINGLE n 1.464 0.0160 1.464 0.0160 -CCX N22 C23 SINGLE n 1.342 0.0182 1.342 0.0182 -CCX C23 C24 SINGLE n 1.496 0.0111 1.496 0.0111 -CCX C23 O35 DOUBLE n 1.230 0.0114 1.230 0.0114 -CCX C24 C28 DOUBLE y 1.406 0.0100 1.406 0.0100 -CCX C24 C29 SINGLE y 1.396 0.0126 1.396 0.0126 -CCX C25 C26 DOUBLE y 1.396 0.0100 1.396 0.0100 -CCX C25 C27 SINGLE y 1.376 0.0100 1.376 0.0100 -CCX C26 C28 SINGLE y 1.411 0.0160 1.411 0.0160 -CCX C26 C30 SINGLE y 1.438 0.0100 1.438 0.0100 -CCX C27 C29 DOUBLE y 1.388 0.0100 1.388 0.0100 -CCX C28 N32 SINGLE y 1.367 0.0100 1.367 0.0100 -CCX C30 C31 DOUBLE y 1.379 0.0200 1.379 0.0200 -CCX C30 C33 SINGLE n 1.423 0.0100 1.423 0.0100 -CCX C31 N32 SINGLE y 1.364 0.0124 1.364 0.0124 -CCX C33 N34 TRIPLE n 1.149 0.0200 1.149 0.0200 -CCX C3 H3 SINGLE n 1.082 0.0130 0.933 0.0100 -CCX C4 H4 SINGLE n 1.082 0.0130 0.940 0.0114 -CCX C6 H6 SINGLE n 1.082 0.0130 0.941 0.0161 -CCX C8 H8 SINGLE n 1.082 0.0130 0.945 0.0191 -CCX N9 HN9 SINGLE n 1.016 0.0100 0.877 0.0200 -CCX C10 H10 SINGLE n 1.089 0.0100 0.982 0.0147 -CCX C10 H10A SINGLE n 1.089 0.0100 0.982 0.0147 -CCX C13 H13 SINGLE n 1.089 0.0100 0.980 0.0160 -CCX C13 H13A SINGLE n 1.089 0.0100 0.980 0.0160 -CCX C14 H14 SINGLE n 1.089 0.0100 0.981 0.0160 -CCX C14 H14A SINGLE n 1.089 0.0100 0.981 0.0160 -CCX C15 H15 SINGLE n 1.089 0.0100 0.977 0.0152 -CCX C15 H15A SINGLE n 1.089 0.0100 0.977 0.0152 -CCX C16 H16 SINGLE n 1.089 0.0100 0.982 0.0100 -CCX C16 H16A SINGLE n 1.089 0.0100 0.982 0.0100 -CCX C17 H17 SINGLE n 1.089 0.0100 0.997 0.0100 -CCX C18 H18 SINGLE n 1.089 0.0100 0.973 0.0129 -CCX C18 H18A SINGLE n 1.089 0.0100 0.973 0.0129 -CCX C19 H19 SINGLE n 1.089 0.0100 0.982 0.0100 -CCX C19 H19A SINGLE n 1.089 0.0100 0.982 0.0100 -CCX C21 H21 SINGLE n 1.089 0.0100 0.973 0.0129 -CCX C21 H21A SINGLE n 1.089 0.0100 0.973 0.0129 -CCX N22 HN22 SINGLE n 1.016 0.0100 0.869 0.0200 -CCX C25 H25 SINGLE n 1.082 0.0130 0.934 0.0100 -CCX C27 H27 SINGLE n 1.082 0.0130 0.945 0.0100 -CCX C29 H29 SINGLE n 1.082 0.0130 0.939 0.0200 -CCX C31 H31 SINGLE n 1.082 0.0130 0.941 0.0142 -CCX N32 HN32 SINGLE n 1.016 0.0100 0.878 0.0200 +CCX C1 C2 SINGLE y 1.411 0.0100 1.411 0.0100 +CCX C1 C3 DOUBLE y 1.394 0.0100 1.394 0.0100 +CCX C1 C7 SINGLE y 1.445 0.0100 1.445 0.0100 +CCX C2 C4 DOUBLE y 1.387 0.0100 1.387 0.0100 +CCX C2 N9 SINGLE y 1.370 0.0100 1.370 0.0100 +CCX C3 C5 SINGLE y 1.383 0.0100 1.383 0.0100 +CCX C4 C6 SINGLE y 1.377 0.0100 1.377 0.0100 +CCX C5 C6 DOUBLE y 1.402 0.0118 1.402 0.0118 +CCX C5 C11 SINGLE n 1.438 0.0100 1.438 0.0100 +CCX C7 C8 DOUBLE y 1.364 0.0100 1.364 0.0100 +CCX C7 C10 SINGLE n 1.501 0.0100 1.501 0.0100 +CCX C8 N9 SINGLE y 1.369 0.0100 1.369 0.0100 +CCX C10 C13 SINGLE n 1.520 0.0193 1.520 0.0193 +CCX C11 N12 TRIPLE n 1.143 0.0104 1.143 0.0104 +CCX C13 C14 SINGLE n 1.523 0.0100 1.523 0.0100 +CCX C14 C15 SINGLE n 1.525 0.0100 1.525 0.0100 +CCX C15 N20 SINGLE n 1.472 0.0176 1.472 0.0176 +CCX C16 C17 SINGLE n 1.518 0.0136 1.518 0.0136 +CCX C16 C18 SINGLE n 1.520 0.0101 1.520 0.0101 +CCX C17 C19 SINGLE n 1.518 0.0136 1.518 0.0136 +CCX C17 N22 SINGLE n 1.463 0.0100 1.463 0.0100 +CCX C18 N20 SINGLE n 1.469 0.0100 1.469 0.0100 +CCX C19 C21 SINGLE n 1.520 0.0101 1.520 0.0101 +CCX N20 C21 SINGLE n 1.469 0.0100 1.469 0.0100 +CCX N22 C23 SINGLE n 1.343 0.0168 1.343 0.0168 +CCX C23 C24 SINGLE n 1.499 0.0113 1.499 0.0113 +CCX C23 O35 DOUBLE n 1.230 0.0143 1.230 0.0143 +CCX C24 C28 DOUBLE y 1.406 0.0100 1.406 0.0100 +CCX C24 C29 SINGLE y 1.387 0.0119 1.387 0.0119 +CCX C25 C26 DOUBLE y 1.397 0.0100 1.397 0.0100 +CCX C25 C27 SINGLE y 1.379 0.0113 1.379 0.0113 +CCX C26 C28 SINGLE y 1.414 0.0165 1.414 0.0165 +CCX C26 C30 SINGLE y 1.433 0.0200 1.433 0.0200 +CCX C27 C29 DOUBLE y 1.395 0.0100 1.395 0.0100 +CCX C28 N32 SINGLE y 1.365 0.0100 1.365 0.0100 +CCX C30 C31 DOUBLE y 1.385 0.0142 1.385 0.0142 +CCX C30 C33 SINGLE n 1.421 0.0100 1.421 0.0100 +CCX C31 N32 SINGLE y 1.365 0.0124 1.365 0.0124 +CCX C33 N34 TRIPLE n 1.143 0.0100 1.143 0.0100 +CCX C3 H3 SINGLE n 1.085 0.0150 0.934 0.0100 +CCX C4 H4 SINGLE n 1.085 0.0150 0.945 0.0100 +CCX C6 H6 SINGLE n 1.085 0.0150 0.944 0.0168 +CCX C8 H8 SINGLE n 1.085 0.0150 0.944 0.0195 +CCX N9 HN9 SINGLE n 1.013 0.0120 0.873 0.0200 +CCX C10 H10 SINGLE n 1.092 0.0100 0.975 0.0200 +CCX C10 H10A SINGLE n 1.092 0.0100 0.975 0.0200 +CCX C13 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +CCX C13 H13A SINGLE n 1.092 0.0100 0.982 0.0161 +CCX C14 H14 SINGLE n 1.092 0.0100 0.982 0.0163 +CCX C14 H14A SINGLE n 1.092 0.0100 0.982 0.0163 +CCX C15 H15 SINGLE n 1.092 0.0100 0.978 0.0107 +CCX C15 H15A SINGLE n 1.092 0.0100 0.978 0.0107 +CCX C16 H16 SINGLE n 1.092 0.0100 0.986 0.0100 +CCX C16 H16A SINGLE n 1.092 0.0100 0.986 0.0100 +CCX C17 H17 SINGLE n 1.092 0.0100 0.997 0.0100 +CCX C18 H18 SINGLE n 1.092 0.0100 0.973 0.0187 +CCX C18 H18A SINGLE n 1.092 0.0100 0.973 0.0187 +CCX C19 H19 SINGLE n 1.092 0.0100 0.986 0.0100 +CCX C19 H19A SINGLE n 1.092 0.0100 0.986 0.0100 +CCX C21 H21 SINGLE n 1.092 0.0100 0.973 0.0187 +CCX C21 H21A SINGLE n 1.092 0.0100 0.973 0.0187 +CCX N22 HN22 SINGLE n 1.013 0.0120 0.869 0.0200 +CCX C25 H25 SINGLE n 1.085 0.0150 0.936 0.0100 +CCX C27 H27 SINGLE n 1.085 0.0150 0.943 0.0122 +CCX C29 H29 SINGLE n 1.085 0.0150 0.942 0.0200 +CCX C31 H31 SINGLE n 1.085 0.0150 0.938 0.0112 +CCX N32 HN32 SINGLE n 1.013 0.0120 0.875 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -168,125 +237,126 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CCX C2 C1 C3 119.091 1.50 -CCX C2 C1 C7 106.987 1.50 -CCX C3 C1 C7 133.922 1.50 -CCX C1 C2 C4 122.335 1.50 -CCX C1 C2 N9 107.455 1.50 -CCX C4 C2 N9 130.210 1.50 -CCX C1 C3 C5 119.069 1.50 -CCX C1 C3 H3 120.113 1.50 -CCX C5 C3 H3 120.818 1.50 -CCX C2 C4 C6 117.924 1.50 -CCX C2 C4 H4 120.941 1.50 -CCX C6 C4 H4 121.135 1.50 -CCX C3 C5 C6 120.556 1.50 -CCX C3 C5 C11 119.696 1.50 -CCX C6 C5 C11 119.748 1.50 -CCX C4 C6 C5 121.024 1.50 -CCX C4 C6 H6 119.021 1.50 -CCX C5 C6 H6 119.956 1.50 -CCX C1 C7 C8 106.112 1.50 -CCX C1 C7 C10 126.057 1.50 -CCX C8 C7 C10 127.831 1.57 -CCX C7 C8 N9 110.404 1.50 -CCX C7 C8 H8 125.159 1.59 -CCX N9 C8 H8 124.437 1.50 -CCX C2 N9 C8 109.042 1.50 -CCX C2 N9 HN9 125.630 1.60 -CCX C8 N9 HN9 125.328 1.77 -CCX C7 C10 C13 114.548 1.63 -CCX C7 C10 H10 108.855 1.50 -CCX C7 C10 H10A 108.855 1.50 -CCX C13 C10 H10 108.848 1.50 -CCX C13 C10 H10A 108.848 1.50 -CCX H10 C10 H10A 107.076 1.55 -CCX C5 C11 N12 177.968 1.50 -CCX C10 C13 C14 113.829 1.50 -CCX C10 C13 H13 108.136 1.56 -CCX C10 C13 H13A 108.136 1.56 -CCX C14 C13 H13 108.801 1.50 -CCX C14 C13 H13A 108.801 1.50 -CCX H13 C13 H13A 107.698 1.77 -CCX C13 C14 C15 112.613 2.00 -CCX C13 C14 H14 108.801 1.50 -CCX C13 C14 H14A 108.801 1.50 -CCX C15 C14 H14 109.079 1.50 -CCX C15 C14 H14A 109.079 1.50 -CCX H14 C14 H14A 107.860 1.50 -CCX C14 C15 N20 114.114 1.50 -CCX C14 C15 H15 109.188 1.50 -CCX C14 C15 H15A 109.188 1.50 -CCX N20 C15 H15 108.728 1.50 -CCX N20 C15 H15A 108.728 1.50 -CCX H15 C15 H15A 107.831 1.50 -CCX C17 C16 C18 110.724 1.50 -CCX C17 C16 H16 109.485 1.50 -CCX C17 C16 H16A 109.485 1.50 -CCX C18 C16 H16 109.507 1.50 -CCX C18 C16 H16A 109.507 1.50 -CCX H16 C16 H16A 108.048 1.50 -CCX C16 C17 C19 110.184 1.50 -CCX C16 C17 N22 110.528 1.50 -CCX C16 C17 H17 108.389 1.50 -CCX C19 C17 N22 110.528 1.50 -CCX C19 C17 H17 108.389 1.50 -CCX N22 C17 H17 108.351 1.50 -CCX C16 C18 N20 111.289 1.50 -CCX C16 C18 H18 109.494 1.50 -CCX C16 C18 H18A 109.494 1.50 -CCX N20 C18 H18 109.353 1.50 -CCX N20 C18 H18A 109.353 1.50 -CCX H18 C18 H18A 108.159 1.50 -CCX C17 C19 C21 110.724 1.50 -CCX C17 C19 H19 109.485 1.50 -CCX C17 C19 H19A 109.485 1.50 -CCX C21 C19 H19 109.507 1.50 -CCX C21 C19 H19A 109.507 1.50 -CCX H19 C19 H19A 108.048 1.50 -CCX C15 N20 C18 110.653 1.50 -CCX C15 N20 C21 110.653 1.50 -CCX C18 N20 C21 109.788 1.50 -CCX C19 C21 N20 111.289 1.50 -CCX C19 C21 H21 109.494 1.50 -CCX C19 C21 H21A 109.494 1.50 -CCX N20 C21 H21 109.353 1.50 -CCX N20 C21 H21A 109.353 1.50 -CCX H21 C21 H21A 108.159 1.50 -CCX C17 N22 C23 122.741 1.50 -CCX C17 N22 HN22 118.822 1.52 -CCX C23 N22 HN22 118.437 1.65 -CCX N22 C23 C24 116.906 1.95 -CCX N22 C23 O35 122.517 1.50 -CCX C24 C23 O35 120.578 1.52 -CCX C23 C24 C28 122.688 2.66 -CCX C23 C24 C29 120.084 2.75 -CCX C28 C24 C29 117.228 1.50 -CCX C26 C25 C27 118.726 1.50 -CCX C26 C25 H25 120.551 1.50 -CCX C27 C25 H25 120.723 1.50 -CCX C25 C26 C28 119.207 1.50 -CCX C25 C26 C30 133.554 1.50 -CCX C28 C26 C30 107.239 1.50 -CCX C25 C27 C29 120.888 1.50 -CCX C25 C27 H27 119.573 1.50 -CCX C29 C27 H27 119.539 1.50 -CCX C24 C28 C26 122.203 1.50 -CCX C24 C28 N32 129.909 1.50 -CCX C26 C28 N32 107.888 1.50 -CCX C24 C29 C27 121.749 1.50 -CCX C24 C29 H29 119.186 1.50 -CCX C27 C29 H29 119.066 1.50 -CCX C26 C30 C31 108.032 1.50 -CCX C26 C30 C33 126.680 1.50 -CCX C31 C30 C33 125.288 2.24 -CCX C30 C31 N32 107.867 1.50 -CCX C30 C31 H31 127.352 1.50 -CCX N32 C31 H31 124.781 1.50 -CCX C28 N32 C31 108.974 1.50 -CCX C28 N32 HN32 125.862 1.93 -CCX C31 N32 HN32 125.164 1.77 -CCX C30 C33 N34 178.257 1.50 +CCX C2 C1 C3 118.926 1.50 +CCX C2 C1 C7 106.978 1.50 +CCX C3 C1 C7 134.095 1.50 +CCX C1 C2 C4 122.224 1.50 +CCX C1 C2 N9 107.438 1.50 +CCX C4 C2 N9 130.337 1.50 +CCX C1 C3 C5 118.753 1.50 +CCX C1 C3 H3 120.479 1.50 +CCX C5 C3 H3 120.768 1.50 +CCX C2 C4 C6 117.735 1.50 +CCX C2 C4 H4 121.103 1.50 +CCX C6 C4 H4 121.162 1.50 +CCX C3 C5 C6 121.604 1.50 +CCX C3 C5 C11 119.336 1.50 +CCX C6 C5 C11 119.060 1.50 +CCX C4 C6 C5 120.757 1.50 +CCX C4 C6 H6 119.321 1.50 +CCX C5 C6 H6 119.923 1.50 +CCX C1 C7 C8 106.231 1.50 +CCX C1 C7 C10 125.727 1.50 +CCX C8 C7 C10 128.034 1.50 +CCX C7 C8 N9 110.303 1.50 +CCX C7 C8 H8 125.325 2.99 +CCX N9 C8 H8 124.372 1.81 +CCX C2 N9 C8 109.057 1.50 +CCX C2 N9 HN9 125.577 3.00 +CCX C8 N9 HN9 125.366 3.00 +CCX C7 C10 C13 114.029 1.50 +CCX C7 C10 H10 109.002 1.50 +CCX C7 C10 H10A 109.002 1.50 +CCX C13 C10 H10 108.600 1.50 +CCX C13 C10 H10A 108.600 1.50 +CCX H10 C10 H10A 107.310 1.76 +CCX C5 C11 N12 180.000 3.00 +CCX C10 C13 C14 113.645 3.00 +CCX C10 C13 H13 108.230 1.50 +CCX C10 C13 H13A 108.230 1.50 +CCX C14 C13 H13 108.791 1.50 +CCX C14 C13 H13A 108.791 1.50 +CCX H13 C13 H13A 107.618 2.72 +CCX C13 C14 C15 112.781 3.00 +CCX C13 C14 H14 108.791 1.50 +CCX C13 C14 H14A 108.791 1.50 +CCX C15 C14 H14 109.015 1.50 +CCX C15 C14 H14A 109.015 1.50 +CCX H14 C14 H14A 107.808 1.50 +CCX C14 C15 N20 113.718 1.50 +CCX C14 C15 H15 109.229 1.50 +CCX C14 C15 H15A 109.229 1.50 +CCX N20 C15 H15 108.786 1.50 +CCX N20 C15 H15A 108.786 1.50 +CCX H15 C15 H15A 107.914 1.50 +CCX C17 C16 C18 110.724 1.50 +CCX C17 C16 H16 109.481 1.50 +CCX C17 C16 H16A 109.481 1.50 +CCX C18 C16 H16 109.588 1.50 +CCX C18 C16 H16A 109.588 1.50 +CCX H16 C16 H16A 108.077 1.50 +CCX C16 C17 C19 110.230 1.50 +CCX C16 C17 N22 110.562 1.80 +CCX C16 C17 H17 108.438 1.50 +CCX C19 C17 N22 110.562 1.80 +CCX C19 C17 H17 108.438 1.50 +CCX N22 C17 H17 108.388 1.50 +CCX C16 C18 N20 111.121 1.50 +CCX C16 C18 H18 109.461 1.50 +CCX C16 C18 H18A 109.461 1.50 +CCX N20 C18 H18 109.222 1.50 +CCX N20 C18 H18A 109.222 1.50 +CCX H18 C18 H18A 108.220 1.50 +CCX C17 C19 C21 110.724 1.50 +CCX C17 C19 H19 109.481 1.50 +CCX C17 C19 H19A 109.481 1.50 +CCX C21 C19 H19 109.588 1.50 +CCX C21 C19 H19A 109.588 1.50 +CCX H19 C19 H19A 108.077 1.50 +CCX C15 N20 C18 110.659 1.50 +CCX C15 N20 C21 110.659 1.50 +CCX C18 N20 C21 110.011 1.67 +CCX C19 C21 N20 111.121 1.50 +CCX C19 C21 H21 109.461 1.50 +CCX C19 C21 H21A 109.461 1.50 +CCX N20 C21 H21 109.222 1.50 +CCX N20 C21 H21A 109.222 1.50 +CCX H21 C21 H21A 108.220 1.50 +CCX C17 N22 C23 123.113 1.79 +CCX C17 N22 HN22 118.096 3.00 +CCX C23 N22 HN22 118.792 3.00 +CCX N22 C23 C24 116.578 3.00 +CCX N22 C23 O35 122.522 1.50 +CCX C24 C23 O35 120.900 1.50 +CCX C23 C24 C28 120.983 3.00 +CCX C23 C24 C29 121.625 3.00 +CCX C28 C24 C29 117.392 1.50 +CCX C26 C25 C27 118.916 1.50 +CCX C26 C25 H25 120.427 1.50 +CCX C27 C25 H25 120.657 1.50 +CCX C25 C26 C28 118.772 1.50 +CCX C25 C26 C30 133.900 3.00 +CCX C28 C26 C30 107.328 1.50 +CCX C25 C27 C29 121.201 1.50 +CCX C25 C27 H27 119.399 1.50 +CCX C29 C27 H27 119.407 1.50 +CCX C24 C28 C26 121.931 1.95 +CCX C24 C28 N32 130.924 2.99 +CCX C26 C28 N32 107.144 1.50 +CCX C24 C29 C27 121.781 1.50 +CCX C24 C29 H29 119.131 1.50 +CCX C27 C29 H29 119.088 1.50 +CCX C26 C30 C31 107.952 1.50 +CCX C26 C30 C33 125.950 2.00 +CCX C31 C30 C33 126.098 3.00 +CCX C30 C31 N32 108.188 3.00 +CCX C30 C31 H31 126.348 3.00 +CCX N32 C31 H31 125.464 1.81 +CCX C28 N32 C31 109.387 1.50 +CCX C28 N32 HN32 125.165 3.00 +CCX C31 N32 HN32 125.448 3.00 +CCX C30 C33 N34 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -297,42 +367,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CCX const_sp2_sp2_1 C3 C1 C2 C4 0.000 5.0 2 -CCX const_65 C2 C1 C3 C5 0.000 10.0 2 -CCX const_70 C2 C1 C7 C10 180.000 10.0 2 -CCX sp3_sp3_49 C10 C13 C14 C15 180.000 10.0 3 -CCX sp3_sp3_58 C13 C14 C15 N20 180.000 10.0 3 -CCX sp3_sp3_68 C14 C15 N20 C18 -60.000 10.0 3 -CCX sp3_sp3_3 C18 C16 C17 N22 -60.000 10.0 3 -CCX sp3_sp3_73 C17 C16 C18 N20 180.000 10.0 3 -CCX sp3_sp3_13 N22 C17 C19 C21 180.000 10.0 3 -CCX sp2_sp3_8 C23 N22 C17 C16 120.000 10.0 6 -CCX sp3_sp3_35 C16 C18 N20 C15 180.000 10.0 3 -CCX sp3_sp3_19 C17 C19 C21 N20 60.000 10.0 3 -CCX sp3_sp3_29 C19 C21 N20 C15 60.000 10.0 3 -CCX const_sp2_sp2_5 C1 C2 C4 C6 0.000 5.0 2 -CCX const_21 C1 C2 N9 C8 0.000 10.0 2 -CCX sp2_sp2_3 O35 C23 N22 C17 0.000 5.0 2 -CCX sp2_sp2_5 N22 C23 C24 C28 180.000 5.0 2 -CCX const_35 C23 C24 C28 C26 180.000 10.0 2 -CCX const_75 C23 C24 C29 C27 180.000 10.0 2 -CCX const_41 C27 C25 C26 C28 0.000 10.0 2 -CCX const_45 C26 C25 C27 C29 0.000 10.0 2 -CCX const_37 C25 C26 C28 C24 0.000 10.0 2 -CCX const_80 C25 C26 C30 C33 0.000 10.0 2 -CCX const_49 C25 C27 C29 C24 0.000 10.0 2 -CCX const_55 C24 C28 N32 C31 180.000 10.0 2 -CCX const_63 C33 C30 C31 N32 180.000 10.0 2 -CCX other_tor_3 N34 C33 C30 C26 90.000 10.0 1 -CCX const_18 C1 C3 C5 C11 180.000 10.0 2 -CCX const_57 C30 C31 N32 C28 0.000 10.0 2 -CCX const_sp2_sp2_9 C2 C4 C6 C5 0.000 5.0 2 -CCX other_tor_1 N12 C11 C5 C3 90.000 10.0 1 -CCX const_15 C11 C5 C6 C4 180.000 10.0 2 -CCX const_31 C10 C7 C8 N9 180.000 10.0 2 -CCX sp2_sp3_2 C1 C7 C10 C13 -90.000 10.0 6 -CCX const_25 C7 C8 N9 C2 0.000 10.0 2 -CCX sp3_sp3_40 C7 C10 C13 C14 180.000 10.0 3 +CCX const_0 C3 C1 C2 C4 0.000 0.0 1 +CCX const_1 C2 C1 C3 C5 0.000 0.0 1 +CCX const_2 C2 C1 C7 C10 180.000 0.0 1 +CCX sp3_sp3_1 C10 C13 C14 C15 180.000 10.0 3 +CCX sp3_sp3_2 C13 C14 C15 N20 180.000 10.0 3 +CCX sp3_sp3_3 C14 C15 N20 C18 -60.000 10.0 3 +CCX sp3_sp3_4 C18 C16 C17 N22 -60.000 10.0 3 +CCX sp3_sp3_5 C17 C16 C18 N20 180.000 10.0 3 +CCX sp3_sp3_6 N22 C17 C19 C21 180.000 10.0 3 +CCX sp2_sp3_1 C23 N22 C17 C16 120.000 20.0 6 +CCX sp3_sp3_7 C16 C18 N20 C15 180.000 10.0 3 +CCX sp3_sp3_8 C17 C19 C21 N20 60.000 10.0 3 +CCX sp3_sp3_9 C19 C21 N20 C15 60.000 10.0 3 +CCX const_3 C1 C2 C4 C6 0.000 0.0 1 +CCX const_4 C1 C2 N9 C8 0.000 0.0 1 +CCX sp2_sp2_1 O35 C23 N22 C17 0.000 5.0 2 +CCX sp2_sp2_2 N22 C23 C24 C28 180.000 5.0 2 +CCX const_5 C23 C24 C28 C26 180.000 0.0 1 +CCX const_6 C23 C24 C29 C27 180.000 0.0 1 +CCX const_7 C27 C25 C26 C28 0.000 0.0 1 +CCX const_8 C26 C25 C27 C29 0.000 0.0 1 +CCX const_9 C25 C26 C28 C24 0.000 0.0 1 +CCX const_10 C25 C26 C30 C33 0.000 0.0 1 +CCX const_11 C25 C27 C29 C24 0.000 0.0 1 +CCX const_12 C24 C28 N32 C31 180.000 0.0 1 +CCX const_13 C33 C30 C31 N32 180.000 0.0 1 +CCX const_14 C1 C3 C5 C11 180.000 0.0 1 +CCX const_15 C30 C31 N32 C28 0.000 0.0 1 +CCX const_16 C2 C4 C6 C5 0.000 0.0 1 +CCX const_17 C11 C5 C6 C4 180.000 0.0 1 +CCX const_18 C10 C7 C8 N9 180.000 0.0 1 +CCX sp2_sp3_2 C1 C7 C10 C13 -90.000 20.0 6 +CCX const_19 C7 C8 N9 C2 0.000 0.0 1 +CCX sp3_sp3_10 C7 C10 C13 C14 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -341,72 +410,121 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CCX chir_1 C17 N22 C16 C19 both -CCX chir_2 N20 C18 C21 C15 both +CCX chir_1 C17 N22 C16 C19 both +CCX chir_2 N20 C18 C21 C15 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CCX plan-1 C1 0.020 -CCX plan-1 C10 0.020 -CCX plan-1 C11 0.020 -CCX plan-1 C2 0.020 -CCX plan-1 C3 0.020 -CCX plan-1 C4 0.020 -CCX plan-1 C5 0.020 -CCX plan-1 C6 0.020 -CCX plan-1 C7 0.020 -CCX plan-1 C8 0.020 -CCX plan-1 H3 0.020 -CCX plan-1 H4 0.020 -CCX plan-1 H6 0.020 -CCX plan-1 H8 0.020 -CCX plan-1 HN9 0.020 -CCX plan-1 N9 0.020 -CCX plan-2 C23 0.020 -CCX plan-2 C24 0.020 -CCX plan-2 C25 0.020 -CCX plan-2 C26 0.020 -CCX plan-2 C27 0.020 -CCX plan-2 C28 0.020 -CCX plan-2 C29 0.020 -CCX plan-2 C30 0.020 -CCX plan-2 C31 0.020 -CCX plan-2 C33 0.020 -CCX plan-2 H25 0.020 -CCX plan-2 H27 0.020 -CCX plan-2 H29 0.020 -CCX plan-2 H31 0.020 -CCX plan-2 HN32 0.020 -CCX plan-2 N32 0.020 -CCX plan-3 C17 0.020 -CCX plan-3 C23 0.020 -CCX plan-3 HN22 0.020 -CCX plan-3 N22 0.020 -CCX plan-4 C23 0.020 -CCX plan-4 C24 0.020 -CCX plan-4 N22 0.020 -CCX plan-4 O35 0.020 +CCX plan-1 C1 0.020 +CCX plan-1 C11 0.020 +CCX plan-1 C2 0.020 +CCX plan-1 C3 0.020 +CCX plan-1 C4 0.020 +CCX plan-1 C5 0.020 +CCX plan-1 C6 0.020 +CCX plan-1 C7 0.020 +CCX plan-1 H3 0.020 +CCX plan-1 H4 0.020 +CCX plan-1 H6 0.020 +CCX plan-1 N9 0.020 +CCX plan-2 C1 0.020 +CCX plan-2 C10 0.020 +CCX plan-2 C2 0.020 +CCX plan-2 C3 0.020 +CCX plan-2 C4 0.020 +CCX plan-2 C7 0.020 +CCX plan-2 C8 0.020 +CCX plan-2 H8 0.020 +CCX plan-2 HN9 0.020 +CCX plan-2 N9 0.020 +CCX plan-3 C23 0.020 +CCX plan-3 C24 0.020 +CCX plan-3 C25 0.020 +CCX plan-3 C26 0.020 +CCX plan-3 C27 0.020 +CCX plan-3 C28 0.020 +CCX plan-3 C29 0.020 +CCX plan-3 C30 0.020 +CCX plan-3 H25 0.020 +CCX plan-3 H27 0.020 +CCX plan-3 H29 0.020 +CCX plan-3 N32 0.020 +CCX plan-4 C24 0.020 +CCX plan-4 C25 0.020 +CCX plan-4 C26 0.020 +CCX plan-4 C28 0.020 +CCX plan-4 C30 0.020 +CCX plan-4 C31 0.020 +CCX plan-4 C33 0.020 +CCX plan-4 H31 0.020 +CCX plan-4 HN32 0.020 +CCX plan-4 N32 0.020 +CCX plan-5 C17 0.020 +CCX plan-5 C23 0.020 +CCX plan-5 HN22 0.020 +CCX plan-5 N22 0.020 +CCX plan-6 C23 0.020 +CCX plan-6 C24 0.020 +CCX plan-6 N22 0.020 +CCX plan-6 O35 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CCX ring-1 C1 YES +CCX ring-1 C2 YES +CCX ring-1 C3 YES +CCX ring-1 C4 YES +CCX ring-1 C5 YES +CCX ring-1 C6 YES +CCX ring-2 C1 YES +CCX ring-2 C2 YES +CCX ring-2 C7 YES +CCX ring-2 C8 YES +CCX ring-2 N9 YES +CCX ring-3 C16 NO +CCX ring-3 C17 NO +CCX ring-3 C18 NO +CCX ring-3 C19 NO +CCX ring-3 N20 NO +CCX ring-3 C21 NO +CCX ring-4 C24 YES +CCX ring-4 C25 YES +CCX ring-4 C26 YES +CCX ring-4 C27 YES +CCX ring-4 C28 YES +CCX ring-4 C29 YES +CCX ring-5 C26 YES +CCX ring-5 C28 YES +CCX ring-5 C30 YES +CCX ring-5 C31 YES +CCX ring-5 N32 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -CCX SMILES ACDLabs 12.01 N#Cc2c1cccc(c1nc2)C(=O)NC5CCN(CCCCc4c3cc(C#N)ccc3nc4)CC5 -CCX SMILES_CANONICAL CACTVS 3.370 O=C(NC1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1)c4cccc5c(c[nH]c45)C#N -CCX SMILES CACTVS 3.370 O=C(NC1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1)c4cccc5c(c[nH]c45)C#N -CCX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 c1cc2c(c[nH]c2c(c1)C(=O)NC3CCN(CC3)CCCCc4c[nH]c5c4cc(cc5)C#N)C#N -CCX SMILES "OpenEye OEToolkits" 1.7.0 c1cc2c(c[nH]c2c(c1)C(=O)NC3CCN(CC3)CCCCc4c[nH]c5c4cc(cc5)C#N)C#N -CCX InChI InChI 1.03 InChI=1S/C28H28N6O/c29-15-19-7-8-26-25(14-19)20(17-31-26)4-1-2-11-34-12-9-22(10-13-34)33-28(35)24-6-3-5-23-21(16-30)18-32-27(23)24/h3,5-8,14,17-18,22,31-32H,1-2,4,9-13H2,(H,33,35) -CCX InChIKey InChI 1.03 GVZDPXYOJHKYRC-UHFFFAOYSA-N +CCX SMILES ACDLabs 12.01 "N#Cc2c1cccc(c1nc2)C(=O)NC5CCN(CCCCc4c3cc(C#N)ccc3nc4)CC5" +CCX SMILES_CANONICAL CACTVS 3.370 "O=C(NC1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1)c4cccc5c(c[nH]c45)C#N" +CCX SMILES CACTVS 3.370 "O=C(NC1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1)c4cccc5c(c[nH]c45)C#N" +CCX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2c(c[nH]c2c(c1)C(=O)NC3CCN(CC3)CCCCc4c[nH]c5c4cc(cc5)C#N)C#N" +CCX SMILES "OpenEye OEToolkits" 1.7.0 "c1cc2c(c[nH]c2c(c1)C(=O)NC3CCN(CC3)CCCCc4c[nH]c5c4cc(cc5)C#N)C#N" +CCX InChI InChI 1.03 "InChI=1S/C28H28N6O/c29-15-19-7-8-26-25(14-19)20(17-31-26)4-1-2-11-34-12-9-22(10-13-34)33-28(35)24-6-3-5-23-21(16-30)18-32-27(23)24/h3,5-8,14,17-18,22,31-32H,1-2,4,9-13H2,(H,33,35)" +CCX InChIKey InChI 1.03 GVZDPXYOJHKYRC-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CCX acedrg 243 "dictionary generator" -CCX acedrg_database 11 "data source" -CCX rdkit 2017.03.2 "Chemoinformatics tool" -CCX refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CCX acedrg 326 "dictionary generator" +CCX acedrg_database 12 "data source" +CCX rdkit 2023.03.3 "Chemoinformatics tool" +CCX servalcat 0.4.120 'optimization tool' diff --git a/c/CF7.cif b/c/CF7.cif index 27d6ef729..4c1e2628e 100644 --- a/c/CF7.cif +++ b/c/CF7.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,171 +7,247 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CF7 CF7 (2R)-N~2~-(3-chloro-4-cyanophenyl)-N~4~-[3-(cyclopropylmethyl)-2,4-dioxo-1-(propan-2-yl)-1,2,3,4-tetrahydroquinazolin-6-yl]morpholine-2,4-dicarboxamide NON-POLYMER 69 40 . -# +CF7 CF7 "(2R)-N~2~-(3-chloro-4-cyanophenyl)-N~4~-[3-(cyclopropylmethyl)-2,4-dioxo-1-(propan-2-yl)-1,2,3,4-tetrahydroquinazolin-6-yl]morpholine-2,4-dicarboxamide" NON-POLYMER 69 40 . + data_comp_CF7 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CF7 C5 C CR66 0 -27.370 109.163 0.762 -CF7 C6 C CR16 0 -27.926 107.862 0.700 -CF7 C7 C CR16 0 -29.274 107.659 0.875 -CF7 C8 C CR6 0 -30.144 108.746 1.121 -CF7 C10 C C 0 -32.515 109.317 1.682 -CF7 N12 N NR6 0 -33.618 109.420 0.884 -CF7 C13 C CH2 0 -34.753 110.260 1.279 -CF7 C17 C CH2 0 -33.848 108.702 -0.372 -CF7 C21 C CR6 0 -30.569 110.890 -1.997 -CF7 C22 C CR16 0 -30.051 112.176 -2.116 -CF7 C24 C CR6 0 -27.922 111.261 -2.752 -CF7 C1 C CH3 0 -24.028 108.107 1.477 -CF7 C2 C CH1 0 -24.995 108.302 0.317 -CF7 C3 C CH3 0 -24.321 108.437 -1.042 -CF7 N4 N NR6 0 -25.989 109.413 0.585 -CF7 N9 N NH1 0 -31.528 108.444 1.297 -CF7 O11 O O 0 -32.406 109.951 2.735 -CF7 C14 C CH2 0 -35.538 110.752 0.082 -CF7 O15 O O2 0 -34.709 110.897 -1.079 -CF7 C16 C CH1 0 -34.122 109.671 -1.532 -CF7 C18 C C 0 -32.875 110.031 -2.285 -CF7 O19 O O 0 -32.779 109.698 -3.459 -CF7 N20 N NH1 0 -31.920 110.716 -1.612 -CF7 C23 C CR16 0 -28.736 112.363 -2.491 -CF7 C25 C CSP 0 -26.546 111.474 -3.144 -CF7 N26 N NSP 0 -25.453 111.696 -3.421 -CF7 C27 C CR6 0 -28.444 109.967 -2.632 -CF7 CL CL CL 0 -27.464 108.566 -2.949 -CF7 C29 C CR16 0 -29.765 109.781 -2.255 -CF7 C30 C CR16 0 -29.617 110.021 1.188 -CF7 C31 C CR66 0 -28.245 110.250 1.012 -CF7 C32 C CR6 0 -27.726 111.625 1.088 -CF7 O33 O O 0 -28.438 112.598 1.299 -CF7 N34 N NR6 0 -26.350 111.788 0.908 -CF7 C35 C CH2 0 -25.780 113.160 0.973 -CF7 C36 C CH1 0 -25.575 113.726 -0.407 -CF7 C37 C CH2 0 -26.478 114.812 -0.900 -CF7 C38 C CH2 0 -25.059 115.122 -0.558 -CF7 C39 C CR6 0 -25.468 110.725 0.656 -CF7 O40 O O 0 -24.280 110.946 0.504 -CF7 H1 H H 0 -27.386 107.118 0.538 -CF7 H2 H H 0 -29.624 106.782 0.829 -CF7 H3 H H 0 -35.345 109.746 1.863 -CF7 H4 H H 0 -34.433 111.035 1.782 -CF7 H5 H H 0 -34.619 108.105 -0.267 -CF7 H6 H H 0 -33.073 108.150 -0.598 -CF7 H7 H H 0 -30.601 112.919 -1.940 -CF7 H8 H H 0 -24.463 108.364 2.308 -CF7 H9 H H 0 -23.236 108.656 1.344 -CF7 H10 H H 0 -23.767 107.171 1.525 -CF7 H11 H H 0 -25.494 107.461 0.264 -CF7 H12 H H 0 -24.871 108.988 -1.625 -CF7 H13 H H 0 -24.215 107.555 -1.438 -CF7 H14 H H 0 -23.447 108.851 -0.938 -CF7 H15 H H 0 -31.747 107.621 1.182 -CF7 H16 H H 0 -35.941 111.618 0.299 -CF7 H17 H H 0 -36.264 110.123 -0.110 -CF7 H18 H H 0 -34.753 109.244 -2.170 -CF7 H19 H H 0 -32.154 111.097 -0.860 -CF7 H20 H H 0 -28.392 113.237 -2.570 -CF7 H21 H H 0 -30.118 108.907 -2.174 -CF7 H22 H H 0 -30.185 110.750 1.352 -CF7 H23 H H 0 -24.921 113.141 1.442 -CF7 H24 H H 0 -26.374 113.753 1.476 -CF7 H25 H H 0 -25.270 113.077 -1.086 -CF7 H26 H H 0 -26.727 114.803 -1.845 -CF7 H27 H H 0 -27.174 115.137 -0.294 -CF7 H28 H H 0 -24.441 115.302 -1.295 -CF7 H29 H H 0 -24.888 115.635 0.257 +CF7 C5 C1 C CR66 0 -27.205 109.160 0.896 +CF7 C6 C2 C CR16 0 -27.862 107.910 0.859 +CF7 C7 C3 C CR16 0 -29.221 107.809 0.958 +CF7 C8 C4 C CR6 0 -30.030 108.952 1.126 +CF7 C10 C5 C C 0 -32.474 109.628 1.492 +CF7 N12 N1 N NH0 0 -33.711 109.404 0.938 +CF7 C13 C6 C CH2 0 -34.894 110.157 1.397 +CF7 C17 C7 C CH2 0 -34.044 108.538 -0.206 +CF7 C21 C8 C CR6 0 -30.917 110.873 -2.334 +CF7 C22 C9 C CR16 0 -30.380 112.083 -1.900 +CF7 C24 C10 C CR6 0 -28.325 111.614 -3.044 +CF7 C1 C11 C CH3 0 -23.996 107.875 1.881 +CF7 C2 C12 C CH1 0 -24.870 108.123 0.638 +CF7 C3 C13 C CH3 0 -24.099 108.116 -0.696 +CF7 N4 N2 N NH0 0 -25.803 109.315 0.792 +CF7 N9 N3 N NH1 0 -31.445 108.749 1.209 +CF7 O11 O1 O O 0 -32.251 110.653 2.142 +CF7 C14 C14 C CH2 0 -35.513 110.938 0.251 +CF7 O15 O2 O O2 0 -34.880 110.698 -1.019 +CF7 C16 C15 C CH1 0 -34.370 109.409 -1.407 +CF7 C18 C16 C C 0 -33.142 109.606 -2.290 +CF7 O19 O3 O O 0 -33.010 108.841 -3.231 +CF7 N20 N4 N NH1 0 -32.253 110.576 -1.930 +CF7 C23 C17 C CR16 0 -29.098 112.448 -2.248 +CF7 C25 C18 C CSP 0 -26.982 112.006 -3.405 +CF7 N26 N5 N NSP 0 -25.919 112.316 -3.690 +CF7 C27 C19 C CR6 0 -28.860 110.404 -3.486 +CF7 CL CL1 CL CL 0 -27.933 109.324 -4.484 +CF7 C29 C20 C CR16 0 -30.147 110.037 -3.141 +CF7 C30 C21 C CR16 0 -29.411 110.182 1.144 +CF7 C31 C22 C CR66 0 -28.014 110.305 1.043 +CF7 C32 C23 C CR6 0 -27.427 111.634 1.091 +CF7 O33 O4 O O 0 -28.088 112.651 1.216 +CF7 N34 N6 N NH0 0 -26.038 111.714 0.987 +CF7 C35 C24 C CH2 0 -25.404 113.057 1.038 +CF7 C36 C25 C CH1 0 -25.254 113.697 -0.330 +CF7 C37 C26 C CH2 0 -26.244 114.704 -0.825 +CF7 C38 C27 C CH2 0 -24.878 115.146 -0.405 +CF7 C39 C28 C CR6 0 -25.222 110.599 0.844 +CF7 O40 O5 O O 0 -24.020 110.761 0.761 +CF7 H1 H1 H H 0 -27.370 107.105 0.764 +CF7 H2 H2 H H 0 -29.627 106.956 0.937 +CF7 H3 H3 H H 0 -35.559 109.533 1.762 +CF7 H4 H4 H H 0 -34.649 110.778 2.114 +CF7 H5 H5 H H 0 -33.295 107.945 -0.419 +CF7 H6 H6 H H 0 -34.815 107.972 0.015 +CF7 H7 H7 H H 0 -30.895 112.656 -1.359 +CF7 H8 H8 H H 0 -23.336 108.581 1.967 +CF7 H9 H9 H H 0 -23.544 107.018 1.796 +CF7 H10 H10 H H 0 -24.560 107.863 2.673 +CF7 H11 H11 H H 0 -25.434 107.320 0.581 +CF7 H12 H12 H H 0 -23.769 107.219 -0.872 +CF7 H13 H13 H H 0 -23.348 108.730 -0.650 +CF7 H14 H14 H H 0 -24.695 108.388 -1.415 +CF7 H15 H15 H H 0 -31.676 107.937 1.030 +CF7 H16 H16 H H 0 -36.460 110.698 0.168 +CF7 H17 H17 H H 0 -35.455 111.898 0.443 +CF7 H18 H18 H H 0 -35.065 108.958 -1.949 +CF7 H19 H19 H H 0 -32.580 111.130 -1.324 +CF7 H20 H20 H H 0 -28.750 113.268 -1.943 +CF7 H21 H21 H H 0 -30.492 109.220 -3.438 +CF7 H22 H22 H H 0 -29.935 110.956 1.243 +CF7 H23 H23 H H 0 -25.933 113.647 1.616 +CF7 H24 H24 H H 0 -24.517 112.986 1.448 +CF7 H25 H25 H H 0 -24.831 113.136 -1.026 +CF7 H26 H26 H H 0 -26.998 114.933 -0.242 +CF7 H27 H27 H H 0 -26.450 114.708 -1.783 +CF7 H28 H28 H H 0 -24.860 115.673 0.422 +CF7 H29 H29 H H 0 -24.245 115.421 -1.100 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CF7 C5 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]C){1|C<3>,1|N<3>,2|H<1>,2|O<1>} +CF7 C6 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|C<4>,1|N<3>,3|C<3>} +CF7 C7 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +CF7 C8 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(NCH){1|H<1>,2|C<3>} +CF7 C10 C(N[6]C[6]2)(NC[6a]H)(O) +CF7 N12 N[6](C[6]C[6]HH)2(CNO){1|C<3>,1|O<2>,3|H<1>} +CF7 C13 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +CF7 C17 C[6](C[6]O[6]CH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +CF7 C21 C[6a](C[6a]C[6a]H)2(NCH){1|Cl<1>,1|C<3>,1|H<1>} +CF7 C22 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +CF7 C24 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +CF7 C1 C(CN[6a]CH)(H)3 +CF7 C2 C(N[6a]C[6a,6a]C[6a])(CH3)2(H) +CF7 C3 C(CN[6a]CH)(H)3 +CF7 N4 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(CCCH){1|C<4>,1|H<1>,3|C<3>} +CF7 N9 N(C[6a]C[6a]2)(CN[6]O)(H) +CF7 O11 O(CN[6]N) +CF7 C14 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<4>,1|H<1>,2|C<3>} +CF7 O15 O[6](C[6]C[6]CH)(C[6]C[6]HH){1|N<3>,4|H<1>} +CF7 C16 C[6](C[6]N[6]HH)(O[6]C[6])(CNO)(H){1|C<3>,1|C<4>,2|H<1>} +CF7 C18 C(C[6]C[6]O[6]H)(NC[6a]H)(O) +CF7 O19 O(CC[6]N) +CF7 N20 N(C[6a]C[6a]2)(CC[6]O)(H) +CF7 C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|N<3>} +CF7 C25 C(C[6a]C[6a]2)(N) +CF7 N26 N(CC[6a]) +CF7 C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(Cl){1|C<3>,1|H<1>,1|N<3>} +CF7 CL Cl(C[6a]C[6a]2) +CF7 C29 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +CF7 C30 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<1>,2|N<3>} +CF7 C31 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +CF7 C32 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +CF7 O33 O(C[6a]C[6a,6a]N[6a]) +CF7 N34 N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(CC[3]HH){1|C<4>,2|C<3>} +CF7 C35 C(N[6a]C[6a]2)(C[3]C[3]2H)(H)2 +CF7 C36 C[3](C[3]C[3]HH)2(CN[6a]HH)(H) +CF7 C37 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +CF7 C38 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +CF7 C39 C[6a](N[6a]C[6a,6a]C)(N[6a]C[6a]C)(O){1|O<1>,2|C<3>} +CF7 O40 O(C[6a]N[6a]2) +CF7 H1 H(C[6a]C[6a,6a]C[6a]) +CF7 H2 H(C[6a]C[6a]2) +CF7 H3 H(C[6]C[6]N[6]H) +CF7 H4 H(C[6]C[6]N[6]H) +CF7 H5 H(C[6]C[6]N[6]H) +CF7 H6 H(C[6]C[6]N[6]H) +CF7 H7 H(C[6a]C[6a]2) +CF7 H8 H(CCHH) +CF7 H9 H(CCHH) +CF7 H10 H(CCHH) +CF7 H11 H(CN[6a]CC) +CF7 H12 H(CCHH) +CF7 H13 H(CCHH) +CF7 H14 H(CCHH) +CF7 H15 H(NC[6a]C) +CF7 H16 H(C[6]C[6]O[6]H) +CF7 H17 H(C[6]C[6]O[6]H) +CF7 H18 H(C[6]C[6]O[6]C) +CF7 H19 H(NC[6a]C) +CF7 H20 H(C[6a]C[6a]2) +CF7 H21 H(C[6a]C[6a]2) +CF7 H22 H(C[6a]C[6a,6a]C[6a]) +CF7 H23 H(CN[6a]C[3]H) +CF7 H24 H(CN[6a]C[3]H) +CF7 H25 H(C[3]C[3]2C) +CF7 H26 H(C[3]C[3]2H) +CF7 H27 H(C[3]C[3]2H) +CF7 H28 H(C[3]C[3]2H) +CF7 H29 H(C[3]C[3]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CF7 C25 N26 TRIPLE n 1.149 0.0200 1.149 0.0200 -CF7 C27 CL SINGLE n 1.738 0.0100 1.738 0.0100 -CF7 C24 C25 SINGLE n 1.446 0.0100 1.446 0.0100 -CF7 C24 C27 DOUBLE y 1.396 0.0100 1.396 0.0100 -CF7 C27 C29 SINGLE y 1.380 0.0128 1.380 0.0128 -CF7 C24 C23 SINGLE y 1.392 0.0100 1.392 0.0100 -CF7 C18 O19 DOUBLE n 1.224 0.0100 1.224 0.0100 -CF7 C21 C29 DOUBLE y 1.390 0.0100 1.390 0.0100 -CF7 C22 C23 DOUBLE y 1.377 0.0100 1.377 0.0100 -CF7 C21 C22 SINGLE y 1.388 0.0100 1.388 0.0100 -CF7 C21 N20 SINGLE n 1.414 0.0121 1.414 0.0121 -CF7 C18 N20 SINGLE n 1.351 0.0123 1.351 0.0123 -CF7 C16 C18 SINGLE n 1.499 0.0110 1.499 0.0110 -CF7 O15 C16 SINGLE n 1.431 0.0100 1.431 0.0100 -CF7 C17 C16 SINGLE n 1.523 0.0170 1.523 0.0170 -CF7 C14 O15 SINGLE n 1.434 0.0100 1.434 0.0100 -CF7 C36 C37 SINGLE n 1.496 0.0101 1.496 0.0101 -CF7 C37 C38 SINGLE n 1.491 0.0140 1.491 0.0140 -CF7 C2 C3 SINGLE n 1.516 0.0148 1.516 0.0148 -CF7 C13 C14 SINGLE n 1.510 0.0111 1.510 0.0111 -CF7 C36 C38 SINGLE n 1.496 0.0101 1.496 0.0101 -CF7 C35 C36 SINGLE n 1.505 0.0117 1.505 0.0117 -CF7 N12 C17 SINGLE n 1.456 0.0100 1.456 0.0100 -CF7 C2 N4 SINGLE n 1.500 0.0100 1.500 0.0100 -CF7 C1 C2 SINGLE n 1.516 0.0148 1.516 0.0148 -CF7 C6 C7 DOUBLE y 1.373 0.0100 1.373 0.0100 -CF7 C5 C6 SINGLE y 1.405 0.0100 1.405 0.0100 -CF7 C5 N4 SINGLE y 1.395 0.0104 1.395 0.0104 -CF7 N4 C39 SINGLE y 1.383 0.0156 1.383 0.0156 -CF7 C39 O40 DOUBLE n 1.215 0.0100 1.215 0.0100 -CF7 C7 C8 SINGLE y 1.413 0.0163 1.413 0.0163 -CF7 C5 C31 DOUBLE y 1.404 0.0111 1.404 0.0111 -CF7 N34 C39 SINGLE y 1.393 0.0125 1.393 0.0125 -CF7 C30 C31 SINGLE y 1.394 0.0102 1.394 0.0102 -CF7 C31 C32 SINGLE y 1.465 0.0128 1.465 0.0128 -CF7 C32 N34 SINGLE y 1.391 0.0100 1.391 0.0100 -CF7 N34 C35 SINGLE n 1.479 0.0100 1.479 0.0100 -CF7 C8 N9 SINGLE n 1.415 0.0153 1.415 0.0153 -CF7 C10 N9 SINGLE n 1.369 0.0100 1.369 0.0100 -CF7 N12 C13 SINGLE n 1.456 0.0100 1.456 0.0100 -CF7 C10 N12 SINGLE n 1.355 0.0100 1.355 0.0100 -CF7 C8 C30 DOUBLE y 1.374 0.0148 1.374 0.0148 -CF7 C32 O33 DOUBLE n 1.222 0.0100 1.222 0.0100 -CF7 C10 O11 DOUBLE n 1.232 0.0100 1.232 0.0100 -CF7 C6 H1 SINGLE n 1.082 0.0130 0.939 0.0151 -CF7 C7 H2 SINGLE n 1.082 0.0130 0.945 0.0117 -CF7 C13 H3 SINGLE n 1.089 0.0100 0.978 0.0137 -CF7 C13 H4 SINGLE n 1.089 0.0100 0.978 0.0137 -CF7 C17 H5 SINGLE n 1.089 0.0100 0.980 0.0153 -CF7 C17 H6 SINGLE n 1.089 0.0100 0.980 0.0153 -CF7 C22 H7 SINGLE n 1.082 0.0130 0.941 0.0138 -CF7 C1 H8 SINGLE n 1.089 0.0100 0.973 0.0146 -CF7 C1 H9 SINGLE n 1.089 0.0100 0.973 0.0146 -CF7 C1 H10 SINGLE n 1.089 0.0100 0.973 0.0146 -CF7 C2 H11 SINGLE n 1.089 0.0100 0.986 0.0122 -CF7 C3 H12 SINGLE n 1.089 0.0100 0.973 0.0146 -CF7 C3 H13 SINGLE n 1.089 0.0100 0.973 0.0146 -CF7 C3 H14 SINGLE n 1.089 0.0100 0.973 0.0146 -CF7 N9 H15 SINGLE n 1.016 0.0100 0.859 0.0123 -CF7 C14 H16 SINGLE n 1.089 0.0100 0.979 0.0146 -CF7 C14 H17 SINGLE n 1.089 0.0100 0.979 0.0146 -CF7 C16 H18 SINGLE n 1.089 0.0100 0.993 0.0179 -CF7 N20 H19 SINGLE n 1.016 0.0100 0.874 0.0200 -CF7 C23 H20 SINGLE n 1.082 0.0130 0.943 0.0118 -CF7 C29 H21 SINGLE n 1.082 0.0130 0.946 0.0200 -CF7 C30 H22 SINGLE n 1.082 0.0130 0.940 0.0175 -CF7 C35 H23 SINGLE n 1.089 0.0100 0.979 0.0150 -CF7 C35 H24 SINGLE n 1.089 0.0100 0.979 0.0150 -CF7 C36 H25 SINGLE n 1.089 0.0100 0.988 0.0138 -CF7 C37 H26 SINGLE n 1.089 0.0100 0.978 0.0171 -CF7 C37 H27 SINGLE n 1.089 0.0100 0.978 0.0171 -CF7 C38 H28 SINGLE n 1.089 0.0100 0.978 0.0171 -CF7 C38 H29 SINGLE n 1.089 0.0100 0.978 0.0171 +CF7 C25 N26 TRIPLE n 1.143 0.0104 1.143 0.0104 +CF7 C27 CL SINGLE n 1.738 0.0106 1.738 0.0106 +CF7 C24 C25 SINGLE n 1.445 0.0100 1.445 0.0100 +CF7 C24 C27 DOUBLE y 1.396 0.0100 1.396 0.0100 +CF7 C27 C29 SINGLE y 1.381 0.0135 1.381 0.0135 +CF7 C24 C23 SINGLE y 1.391 0.0111 1.391 0.0111 +CF7 C18 O19 DOUBLE n 1.220 0.0105 1.220 0.0105 +CF7 C21 C29 DOUBLE y 1.390 0.0100 1.390 0.0100 +CF7 C22 C23 DOUBLE y 1.378 0.0104 1.378 0.0104 +CF7 C21 C22 SINGLE y 1.389 0.0105 1.389 0.0105 +CF7 C21 N20 SINGLE n 1.417 0.0106 1.417 0.0106 +CF7 C18 N20 SINGLE n 1.352 0.0118 1.352 0.0118 +CF7 C16 C18 SINGLE n 1.507 0.0200 1.507 0.0200 +CF7 O15 C16 SINGLE n 1.425 0.0149 1.425 0.0149 +CF7 C17 C16 SINGLE n 1.515 0.0100 1.515 0.0100 +CF7 C14 O15 SINGLE n 1.433 0.0100 1.433 0.0100 +CF7 C36 C37 SINGLE n 1.493 0.0194 1.493 0.0194 +CF7 C37 C38 SINGLE n 1.494 0.0133 1.494 0.0133 +CF7 C2 C3 SINGLE n 1.525 0.0150 1.525 0.0150 +CF7 C13 C14 SINGLE n 1.511 0.0108 1.511 0.0108 +CF7 C36 C38 SINGLE n 1.493 0.0194 1.493 0.0194 +CF7 C35 C36 SINGLE n 1.507 0.0140 1.507 0.0140 +CF7 N12 C17 SINGLE n 1.460 0.0100 1.460 0.0100 +CF7 C2 N4 SINGLE n 1.500 0.0100 1.500 0.0100 +CF7 C1 C2 SINGLE n 1.525 0.0150 1.525 0.0150 +CF7 C6 C7 DOUBLE y 1.367 0.0100 1.367 0.0100 +CF7 C5 C6 SINGLE y 1.403 0.0100 1.403 0.0100 +CF7 C5 N4 SINGLE y 1.396 0.0100 1.396 0.0100 +CF7 N4 C39 SINGLE y 1.385 0.0128 1.385 0.0128 +CF7 C39 O40 DOUBLE n 1.215 0.0100 1.215 0.0100 +CF7 C7 C8 SINGLE y 1.411 0.0151 1.411 0.0151 +CF7 C5 C31 DOUBLE y 1.405 0.0100 1.405 0.0100 +CF7 N34 C39 SINGLE y 1.385 0.0100 1.385 0.0100 +CF7 C30 C31 SINGLE y 1.404 0.0100 1.404 0.0100 +CF7 C31 C32 SINGLE y 1.456 0.0100 1.456 0.0100 +CF7 C32 N34 SINGLE y 1.395 0.0100 1.395 0.0100 +CF7 N34 C35 SINGLE n 1.477 0.0100 1.477 0.0100 +CF7 C8 N9 SINGLE n 1.414 0.0128 1.414 0.0128 +CF7 C10 N9 SINGLE n 1.371 0.0100 1.371 0.0100 +CF7 N12 C13 SINGLE n 1.461 0.0100 1.461 0.0100 +CF7 C10 N12 SINGLE n 1.355 0.0100 1.355 0.0100 +CF7 C8 C30 DOUBLE y 1.375 0.0133 1.375 0.0133 +CF7 C32 O33 DOUBLE n 1.218 0.0100 1.218 0.0100 +CF7 C10 O11 DOUBLE n 1.232 0.0100 1.232 0.0100 +CF7 C6 H1 SINGLE n 1.085 0.0150 0.950 0.0100 +CF7 C7 H2 SINGLE n 1.085 0.0150 0.945 0.0107 +CF7 C13 H3 SINGLE n 1.092 0.0100 0.981 0.0159 +CF7 C13 H4 SINGLE n 1.092 0.0100 0.981 0.0159 +CF7 C17 H5 SINGLE n 1.092 0.0100 0.980 0.0100 +CF7 C17 H6 SINGLE n 1.092 0.0100 0.980 0.0100 +CF7 C22 H7 SINGLE n 1.085 0.0150 0.942 0.0140 +CF7 C1 H8 SINGLE n 1.092 0.0100 0.972 0.0148 +CF7 C1 H9 SINGLE n 1.092 0.0100 0.972 0.0148 +CF7 C1 H10 SINGLE n 1.092 0.0100 0.972 0.0148 +CF7 C2 H11 SINGLE n 1.092 0.0100 0.993 0.0149 +CF7 C3 H12 SINGLE n 1.092 0.0100 0.972 0.0148 +CF7 C3 H13 SINGLE n 1.092 0.0100 0.972 0.0148 +CF7 C3 H14 SINGLE n 1.092 0.0100 0.972 0.0148 +CF7 N9 H15 SINGLE n 1.013 0.0120 0.865 0.0200 +CF7 C14 H16 SINGLE n 1.092 0.0100 0.980 0.0165 +CF7 C14 H17 SINGLE n 1.092 0.0100 0.980 0.0165 +CF7 C16 H18 SINGLE n 1.092 0.0100 0.990 0.0164 +CF7 N20 H19 SINGLE n 1.013 0.0120 0.879 0.0200 +CF7 C23 H20 SINGLE n 1.085 0.0150 0.942 0.0168 +CF7 C29 H21 SINGLE n 1.085 0.0150 0.938 0.0190 +CF7 C30 H22 SINGLE n 1.085 0.0150 0.943 0.0160 +CF7 C35 H23 SINGLE n 1.092 0.0100 0.980 0.0162 +CF7 C35 H24 SINGLE n 1.092 0.0100 0.980 0.0162 +CF7 C36 H25 SINGLE n 1.092 0.0100 0.989 0.0127 +CF7 C37 H26 SINGLE n 1.092 0.0100 0.980 0.0132 +CF7 C37 H27 SINGLE n 1.092 0.0100 0.980 0.0132 +CF7 C38 H28 SINGLE n 1.092 0.0100 0.980 0.0132 +CF7 C38 H29 SINGLE n 1.092 0.0100 0.980 0.0132 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -180,137 +255,138 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CF7 C6 C5 N4 120.806 1.50 -CF7 C6 C5 C31 119.436 1.50 -CF7 N4 C5 C31 119.758 1.50 -CF7 C7 C6 C5 120.046 1.50 -CF7 C7 C6 H1 119.787 1.50 -CF7 C5 C6 H1 120.167 1.50 -CF7 C6 C7 C8 120.693 1.50 -CF7 C6 C7 H2 119.839 1.50 -CF7 C8 C7 H2 119.467 1.50 -CF7 C7 C8 N9 118.470 3.00 -CF7 C7 C8 C30 120.284 1.50 -CF7 N9 C8 C30 121.246 2.44 -CF7 N9 C10 N12 115.993 1.50 -CF7 N9 C10 O11 121.951 1.50 -CF7 N12 C10 O11 122.056 1.50 -CF7 C17 N12 C13 113.094 1.50 -CF7 C17 N12 C10 123.453 3.00 -CF7 C13 N12 C10 123.453 3.00 -CF7 C14 C13 N12 109.656 1.50 -CF7 C14 C13 H3 109.668 1.50 -CF7 C14 C13 H4 109.668 1.50 -CF7 N12 C13 H3 109.688 1.50 -CF7 N12 C13 H4 109.688 1.50 -CF7 H3 C13 H4 108.316 1.50 -CF7 C16 C17 N12 110.160 1.50 -CF7 C16 C17 H5 109.200 1.50 -CF7 C16 C17 H6 109.200 1.50 -CF7 N12 C17 H5 109.531 1.50 -CF7 N12 C17 H6 109.531 1.50 -CF7 H5 C17 H6 108.200 1.50 -CF7 C29 C21 C22 120.094 1.50 -CF7 C29 C21 N20 120.117 3.00 -CF7 C22 C21 N20 119.789 3.00 -CF7 C23 C22 C21 120.220 1.50 -CF7 C23 C22 H7 119.990 1.50 -CF7 C21 C22 H7 119.790 1.50 -CF7 C25 C24 C27 120.480 1.50 -CF7 C25 C24 C23 119.369 1.50 -CF7 C27 C24 C23 120.152 1.50 -CF7 C2 C1 H8 109.470 1.50 -CF7 C2 C1 H9 109.470 1.50 -CF7 C2 C1 H10 109.470 1.50 -CF7 H8 C1 H9 109.472 1.50 -CF7 H8 C1 H10 109.472 1.50 -CF7 H9 C1 H10 109.472 1.50 -CF7 C3 C2 N4 111.534 1.50 -CF7 C3 C2 C1 113.672 1.50 -CF7 C3 C2 H11 106.437 1.50 -CF7 N4 C2 C1 111.534 1.50 -CF7 N4 C2 H11 106.471 1.50 -CF7 C1 C2 H11 106.437 1.50 -CF7 C2 C3 H12 109.470 1.50 -CF7 C2 C3 H13 109.470 1.50 -CF7 C2 C3 H14 109.470 1.50 -CF7 H12 C3 H13 109.472 1.50 -CF7 H12 C3 H14 109.472 1.50 -CF7 H13 C3 H14 109.472 1.50 -CF7 C2 N4 C5 120.286 1.50 -CF7 C2 N4 C39 117.822 1.50 -CF7 C5 N4 C39 121.892 1.50 -CF7 C8 N9 C10 124.948 2.00 -CF7 C8 N9 H15 116.565 2.05 -CF7 C10 N9 H15 118.487 1.50 -CF7 O15 C14 C13 111.608 1.50 -CF7 O15 C14 H16 109.482 1.50 -CF7 O15 C14 H17 109.482 1.50 -CF7 C13 C14 H16 109.301 1.50 -CF7 C13 C14 H17 109.301 1.50 -CF7 H16 C14 H17 108.175 1.50 -CF7 C16 O15 C14 112.614 2.25 -CF7 C18 C16 O15 107.911 2.76 -CF7 C18 C16 C17 111.056 2.52 -CF7 C18 C16 H18 107.800 1.50 -CF7 O15 C16 C17 110.767 1.50 -CF7 O15 C16 H18 108.284 2.17 -CF7 C17 C16 H18 109.200 1.50 -CF7 O19 C18 N20 123.924 1.50 -CF7 O19 C18 C16 118.965 2.70 -CF7 N20 C18 C16 117.110 2.43 -CF7 C21 N20 C18 126.331 2.41 -CF7 C21 N20 H19 116.385 2.07 -CF7 C18 N20 H19 117.284 2.33 -CF7 C24 C23 C22 120.105 1.50 -CF7 C24 C23 H20 120.198 1.50 -CF7 C22 C23 H20 119.697 1.50 -CF7 N26 C25 C24 177.968 1.50 -CF7 CL C27 C24 120.963 1.50 -CF7 CL C27 C29 118.815 1.50 -CF7 C24 C27 C29 120.222 1.50 -CF7 C27 C29 C21 119.208 1.50 -CF7 C27 C29 H21 120.386 1.50 -CF7 C21 C29 H21 120.407 1.50 -CF7 C31 C30 C8 120.429 1.50 -CF7 C31 C30 H22 119.538 1.50 -CF7 C8 C30 H22 120.033 1.50 -CF7 C5 C31 C30 119.111 1.50 -CF7 C5 C31 C32 120.176 1.50 -CF7 C30 C31 C32 120.713 1.50 -CF7 C31 C32 N34 116.375 1.50 -CF7 C31 C32 O33 123.917 1.50 -CF7 N34 C32 O33 119.708 1.50 -CF7 C39 N34 C32 124.097 1.50 -CF7 C39 N34 C35 117.952 1.52 -CF7 C32 N34 C35 117.952 1.52 -CF7 C36 C35 N34 109.471 3.00 -CF7 C36 C35 H23 108.803 1.50 -CF7 C36 C35 H24 108.803 1.50 -CF7 N34 C35 H23 108.973 1.50 -CF7 N34 C35 H24 108.973 1.50 -CF7 H23 C35 H24 107.814 1.50 -CF7 C37 C36 C38 59.938 1.50 -CF7 C37 C36 C35 119.049 1.50 -CF7 C37 C36 H25 115.552 1.50 -CF7 C38 C36 C35 119.049 1.50 -CF7 C38 C36 H25 115.552 1.50 -CF7 C35 C36 H25 114.605 1.50 -CF7 C36 C37 C38 60.067 1.50 -CF7 C36 C37 H26 117.752 1.50 -CF7 C36 C37 H27 117.752 1.50 -CF7 C38 C37 H26 117.759 1.50 -CF7 C38 C37 H27 117.759 1.50 -CF7 H26 C37 H27 114.868 1.50 -CF7 C37 C38 C36 60.067 1.50 -CF7 C37 C38 H28 117.759 1.50 -CF7 C37 C38 H29 117.759 1.50 -CF7 C36 C38 H28 117.752 1.50 -CF7 C36 C38 H29 117.752 1.50 -CF7 H28 C38 H29 114.868 1.50 -CF7 N4 C39 O40 121.346 1.50 -CF7 N4 C39 N34 117.703 1.50 -CF7 O40 C39 N34 120.951 1.50 +CF7 C6 C5 N4 120.835 1.50 +CF7 C6 C5 C31 119.408 1.50 +CF7 N4 C5 C31 119.758 1.50 +CF7 C7 C6 C5 120.643 1.50 +CF7 C7 C6 H1 119.519 1.50 +CF7 C5 C6 H1 119.837 1.50 +CF7 C6 C7 C8 120.564 1.50 +CF7 C6 C7 H2 120.023 1.50 +CF7 C8 C7 H2 119.414 3.00 +CF7 C7 C8 N9 118.669 3.00 +CF7 C7 C8 C30 119.740 1.50 +CF7 N9 C8 C30 121.591 3.00 +CF7 N9 C10 N12 115.877 1.50 +CF7 N9 C10 O11 122.205 1.50 +CF7 N12 C10 O11 121.918 1.50 +CF7 C17 N12 C13 113.513 1.60 +CF7 C17 N12 C10 122.765 3.00 +CF7 C13 N12 C10 123.722 3.00 +CF7 C14 C13 N12 109.609 1.50 +CF7 C14 C13 H3 109.683 1.50 +CF7 C14 C13 H4 109.683 1.50 +CF7 N12 C13 H3 109.639 1.50 +CF7 N12 C13 H4 109.639 1.50 +CF7 H3 C13 H4 108.330 1.71 +CF7 C16 C17 N12 110.123 2.57 +CF7 C16 C17 H5 109.915 1.50 +CF7 C16 C17 H6 109.915 1.50 +CF7 N12 C17 H5 109.503 1.50 +CF7 N12 C17 H6 109.503 1.50 +CF7 H5 C17 H6 108.206 1.50 +CF7 C29 C21 C22 120.141 1.50 +CF7 C29 C21 N20 120.001 3.00 +CF7 C22 C21 N20 119.859 3.00 +CF7 C23 C22 C21 120.360 1.50 +CF7 C23 C22 H7 119.932 1.50 +CF7 C21 C22 H7 119.708 1.50 +CF7 C25 C24 C27 120.718 1.50 +CF7 C25 C24 C23 119.735 1.50 +CF7 C27 C24 C23 119.547 1.50 +CF7 C2 C1 H8 109.472 1.50 +CF7 C2 C1 H9 109.472 1.50 +CF7 C2 C1 H10 109.472 1.50 +CF7 H8 C1 H9 109.469 1.50 +CF7 H8 C1 H10 109.469 1.50 +CF7 H9 C1 H10 109.469 1.50 +CF7 C3 C2 N4 111.581 1.50 +CF7 C3 C2 C1 113.607 1.87 +CF7 C3 C2 H11 106.454 1.50 +CF7 N4 C2 C1 111.581 1.50 +CF7 N4 C2 H11 106.441 1.50 +CF7 C1 C2 H11 106.454 1.50 +CF7 C2 C3 H12 109.472 1.50 +CF7 C2 C3 H13 109.472 1.50 +CF7 C2 C3 H14 109.472 1.50 +CF7 H12 C3 H13 109.469 1.50 +CF7 H12 C3 H14 109.469 1.50 +CF7 H13 C3 H14 109.469 1.50 +CF7 C2 N4 C5 119.985 1.93 +CF7 C2 N4 C39 118.052 1.65 +CF7 C5 N4 C39 121.964 1.50 +CF7 C8 N9 C10 124.910 3.00 +CF7 C8 N9 H15 116.635 3.00 +CF7 C10 N9 H15 118.455 3.00 +CF7 O15 C14 C13 111.570 1.50 +CF7 O15 C14 H16 107.829 3.00 +CF7 O15 C14 H17 107.829 3.00 +CF7 C13 C14 H16 109.319 1.50 +CF7 C13 C14 H17 109.319 1.50 +CF7 H16 C14 H17 108.237 1.54 +CF7 C16 O15 C14 113.139 3.00 +CF7 C18 C16 O15 109.579 3.00 +CF7 C18 C16 C17 112.547 3.00 +CF7 C18 C16 H18 108.194 1.50 +CF7 O15 C16 C17 110.815 2.73 +CF7 O15 C16 H18 108.881 2.20 +CF7 C17 C16 H18 109.183 1.50 +CF7 O19 C18 N20 124.229 1.50 +CF7 O19 C18 C16 119.283 3.00 +CF7 N20 C18 C16 116.487 1.50 +CF7 C21 N20 C18 126.646 3.00 +CF7 C21 N20 H19 116.045 1.91 +CF7 C18 N20 H19 117.309 3.00 +CF7 C24 C23 C22 120.354 1.50 +CF7 C24 C23 H20 120.105 1.50 +CF7 C22 C23 H20 119.541 1.50 +CF7 N26 C25 C24 180.000 3.00 +CF7 CL C27 C24 121.209 1.50 +CF7 CL C27 C29 118.488 1.50 +CF7 C24 C27 C29 120.303 1.61 +CF7 C27 C29 C21 119.296 1.50 +CF7 C27 C29 H21 120.432 1.50 +CF7 C21 C29 H21 120.271 1.50 +CF7 C31 C30 C8 120.410 1.50 +CF7 C31 C30 H22 119.956 1.50 +CF7 C8 C30 H22 119.634 1.50 +CF7 C5 C31 C30 119.235 1.50 +CF7 C5 C31 C32 120.165 1.50 +CF7 C30 C31 C32 120.600 1.66 +CF7 C31 C32 N34 116.509 1.50 +CF7 C31 C32 O33 123.742 1.50 +CF7 N34 C32 O33 119.749 1.50 +CF7 C39 N34 C32 123.768 3.00 +CF7 C39 N34 C35 118.116 2.65 +CF7 C32 N34 C35 118.116 2.65 +CF7 C36 C35 N34 109.471 3.00 +CF7 C36 C35 H23 108.846 1.50 +CF7 C36 C35 H24 108.846 1.50 +CF7 N34 C35 H23 108.925 1.50 +CF7 N34 C35 H24 108.925 1.50 +CF7 H23 C35 H24 107.859 1.65 +CF7 C37 C36 C38 59.769 1.50 +CF7 C37 C36 C35 118.626 1.58 +CF7 C37 C36 H25 115.215 3.00 +CF7 C38 C36 C35 118.626 1.58 +CF7 C38 C36 H25 115.215 3.00 +CF7 C35 C36 H25 116.038 1.50 +CF7 C36 C37 C38 60.114 1.50 +CF7 C36 C37 H26 117.756 1.50 +CF7 C36 C37 H27 117.756 1.50 +CF7 C38 C37 H26 117.797 2.46 +CF7 C38 C37 H27 117.797 2.46 +CF7 H26 C37 H27 114.685 3.00 +CF7 C37 C38 C36 60.114 1.50 +CF7 C37 C38 H28 117.797 2.46 +CF7 C37 C38 H29 117.797 2.46 +CF7 C36 C38 H28 117.756 1.50 +CF7 C36 C38 H29 117.756 1.50 +CF7 H28 C38 H29 114.685 3.00 +CF7 N4 C39 O40 121.272 1.50 +CF7 N4 C39 N34 117.837 1.50 +CF7 O40 C39 N34 120.892 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -321,43 +397,43 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CF7 const_23 N4 C5 C6 C7 180.000 10.0 2 -CF7 const_44 C6 C5 N4 C2 0.000 10.0 2 -CF7 const_68 C32 C31 C5 N4 0.000 10.0 2 -CF7 const_14 C22 C23 C24 C25 180.000 10.0 2 -CF7 const_61 C29 C21 C22 C23 0.000 10.0 2 -CF7 const_12 C25 C24 C27 CL 0.000 10.0 2 -CF7 sp3_sp3_73 H9 C1 C2 C3 60.000 10.0 3 -CF7 sp3_sp3_48 C1 C2 C3 H14 -60.000 10.0 3 -CF7 sp2_sp3_17 C39 N4 C2 C3 90.000 10.0 6 -CF7 const_48 O40 C39 N4 C2 0.000 10.0 2 -CF7 sp3_sp3_13 C13 C14 O15 C16 -60.000 10.0 3 -CF7 sp3_sp3_11 C18 C16 O15 C14 -60.000 10.0 3 -CF7 sp2_sp3_9 O19 C18 C16 H18 -120.000 10.0 6 -CF7 const_25 C5 C6 C7 C8 0.000 10.0 2 -CF7 sp2_sp3_7 O19 C18 C16 O15 0.000 10.0 6 -CF7 const_sp2_sp2_7 CL C27 C29 C21 180.000 5.0 2 -CF7 const_37 C8 C30 C31 C5 0.000 10.0 2 -CF7 const_30 C6 C7 C8 N9 180.000 10.0 2 -CF7 const_58 C5 C31 C32 O33 180.000 10.0 2 -CF7 const_56 O33 C32 N34 C35 0.000 10.0 2 -CF7 sp2_sp3_23 C32 N34 C35 C36 90.000 10.0 6 -CF7 const_52 O40 C39 N34 C35 0.000 10.0 2 -CF7 sp3_sp3_65 H23 C35 C36 C37 180.000 10.0 3 -CF7 sp3_sp3_25 C35 C36 C37 C38 60.000 10.0 3 -CF7 sp3_sp3_58 H25 C36 C38 C37 -60.000 10.0 3 -CF7 sp2_sp2_12 C30 C8 N9 H15 180.000 5.0 2 -CF7 const_34 C31 C30 C8 N9 180.000 10.0 2 -CF7 sp2_sp3_26 C17 N12 C13 H3 120.000 10.0 6 -CF7 sp2_sp2_20 O11 C10 N12 C13 180.000 5.0 2 -CF7 sp2_sp2_17 N9 C10 N12 C17 180.000 5.0 2 -CF7 sp2_sp3_4 C10 N12 C17 C16 180.000 10.0 6 -CF7 sp3_sp3_16 N12 C13 C14 O15 60.000 10.0 3 -CF7 sp3_sp3_4 C18 C16 C17 N12 180.000 10.0 3 -CF7 sp2_sp2_3 C22 C21 N20 C18 0.000 5.0 2 -CF7 const_sp2_sp2_3 N20 C21 C29 C27 180.000 5.0 2 -CF7 sp2_sp2_1 C29 C21 N20 C18 180.000 5.0 2 -CF7 const_17 C21 C22 C23 C24 0.000 10.0 2 +CF7 const_0 N4 C5 C6 C7 180.000 0.0 1 +CF7 const_1 C6 C5 N4 C2 0.000 0.0 1 +CF7 const_2 C30 C31 C5 N4 180.000 0.0 1 +CF7 const_3 C22 C23 C24 C25 180.000 0.0 1 +CF7 const_4 C25 C24 C27 CL 0.000 0.0 1 +CF7 sp3_sp3_1 H8 C1 C2 N4 -60.000 10.0 3 +CF7 sp3_sp3_2 C1 C2 C3 H12 60.000 10.0 3 +CF7 sp2_sp3_1 C5 N4 C2 H11 30.000 20.0 6 +CF7 const_5 O40 C39 N4 C2 0.000 0.0 1 +CF7 sp3_sp3_3 C13 C14 O15 C16 -60.000 10.0 3 +CF7 sp3_sp3_4 C18 C16 O15 C14 -60.000 10.0 3 +CF7 sp2_sp3_2 O19 C18 C16 O15 0.000 20.0 6 +CF7 const_6 C5 C6 C7 C8 0.000 0.0 1 +CF7 sp2_sp2_1 O19 C18 N20 C21 0.000 5.0 2 +CF7 const_7 CL C27 C29 C21 180.000 0.0 1 +CF7 const_8 C8 C30 C31 C5 0.000 0.0 1 +CF7 const_9 C6 C7 C8 N9 180.000 0.0 1 +CF7 const_10 C5 C31 C32 O33 180.000 0.0 1 +CF7 const_11 O33 C32 N34 C35 0.000 0.0 1 +CF7 sp2_sp3_3 C39 N34 C35 H24 30.000 20.0 6 +CF7 const_12 O40 C39 N34 C35 0.000 0.0 1 +CF7 sp3_sp3_5 N34 C35 C36 H25 60.000 10.0 3 +CF7 sp3_sp3_6 C35 C36 C37 C38 60.000 10.0 3 +CF7 sp3_sp3_7 C35 C36 C38 H28 180.000 10.0 3 +CF7 sp2_sp2_2 C7 C8 N9 H15 0.000 5.0 2 +CF7 const_13 C31 C30 C8 N9 180.000 0.0 1 +CF7 sp2_sp2_3 O11 C10 N9 H15 180.000 5.0 2 +CF7 sp2_sp2_4 N9 C10 N12 C13 0.000 5.0 2 +CF7 sp2_sp3_4 C10 N12 C13 H3 -60.000 20.0 6 +CF7 sp2_sp3_5 C10 N12 C17 C16 180.000 20.0 6 +CF7 sp3_sp3_8 N12 C13 C14 O15 60.000 10.0 3 +CF7 sp3_sp3_9 C18 C16 C17 N12 180.000 10.0 3 +CF7 sp2_sp2_5 C29 C21 N20 C18 180.000 5.0 2 +CF7 const_14 N20 C21 C29 C27 180.000 0.0 1 +CF7 const_15 N20 C21 C22 C23 180.000 0.0 1 +CF7 const_16 C21 C22 C23 C24 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -366,83 +442,125 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CF7 chir_1 C2 N4 C3 C1 both -CF7 chir_2 C16 O15 C18 C17 negative -CF7 chir_3 C36 C35 C37 C38 both +CF7 chir_1 C16 O15 C18 C17 negative +CF7 chir_2 C2 N4 C3 C1 both +CF7 chir_3 C36 C35 C37 C38 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CF7 plan-1 C2 0.020 -CF7 plan-1 C30 0.020 -CF7 plan-1 C31 0.020 -CF7 plan-1 C32 0.020 -CF7 plan-1 C35 0.020 -CF7 plan-1 C39 0.020 -CF7 plan-1 C5 0.020 -CF7 plan-1 C6 0.020 -CF7 plan-1 C7 0.020 -CF7 plan-1 C8 0.020 -CF7 plan-1 H1 0.020 -CF7 plan-1 H2 0.020 -CF7 plan-1 H22 0.020 -CF7 plan-1 N34 0.020 -CF7 plan-1 N4 0.020 -CF7 plan-1 N9 0.020 -CF7 plan-1 O33 0.020 -CF7 plan-1 O40 0.020 -CF7 plan-2 C21 0.020 -CF7 plan-2 C22 0.020 -CF7 plan-2 C23 0.020 -CF7 plan-2 C24 0.020 -CF7 plan-2 C25 0.020 -CF7 plan-2 C27 0.020 -CF7 plan-2 C29 0.020 -CF7 plan-2 CL 0.020 -CF7 plan-2 H20 0.020 -CF7 plan-2 H21 0.020 -CF7 plan-2 H7 0.020 -CF7 plan-2 N20 0.020 -CF7 plan-3 C10 0.020 -CF7 plan-3 N12 0.020 -CF7 plan-3 N9 0.020 -CF7 plan-3 O11 0.020 -CF7 plan-4 C10 0.020 -CF7 plan-4 C13 0.020 -CF7 plan-4 C17 0.020 -CF7 plan-4 N12 0.020 -CF7 plan-5 C10 0.020 -CF7 plan-5 C8 0.020 -CF7 plan-5 H15 0.020 -CF7 plan-5 N9 0.020 -CF7 plan-6 C16 0.020 -CF7 plan-6 C18 0.020 -CF7 plan-6 N20 0.020 -CF7 plan-6 O19 0.020 -CF7 plan-7 C18 0.020 -CF7 plan-7 C21 0.020 -CF7 plan-7 H19 0.020 -CF7 plan-7 N20 0.020 +CF7 plan-1 C2 0.020 +CF7 plan-1 C30 0.020 +CF7 plan-1 C31 0.020 +CF7 plan-1 C32 0.020 +CF7 plan-1 C35 0.020 +CF7 plan-1 C39 0.020 +CF7 plan-1 C5 0.020 +CF7 plan-1 C6 0.020 +CF7 plan-1 N34 0.020 +CF7 plan-1 N4 0.020 +CF7 plan-1 O33 0.020 +CF7 plan-1 O40 0.020 +CF7 plan-2 C30 0.020 +CF7 plan-2 C31 0.020 +CF7 plan-2 C32 0.020 +CF7 plan-2 C5 0.020 +CF7 plan-2 C6 0.020 +CF7 plan-2 C7 0.020 +CF7 plan-2 C8 0.020 +CF7 plan-2 H1 0.020 +CF7 plan-2 H2 0.020 +CF7 plan-2 H22 0.020 +CF7 plan-2 N4 0.020 +CF7 plan-2 N9 0.020 +CF7 plan-3 C21 0.020 +CF7 plan-3 C22 0.020 +CF7 plan-3 C23 0.020 +CF7 plan-3 C24 0.020 +CF7 plan-3 C25 0.020 +CF7 plan-3 C27 0.020 +CF7 plan-3 C29 0.020 +CF7 plan-3 CL 0.020 +CF7 plan-3 H20 0.020 +CF7 plan-3 H21 0.020 +CF7 plan-3 H7 0.020 +CF7 plan-3 N20 0.020 +CF7 plan-4 C10 0.020 +CF7 plan-4 N12 0.020 +CF7 plan-4 N9 0.020 +CF7 plan-4 O11 0.020 +CF7 plan-5 C10 0.020 +CF7 plan-5 C13 0.020 +CF7 plan-5 C17 0.020 +CF7 plan-5 N12 0.020 +CF7 plan-6 C10 0.020 +CF7 plan-6 C8 0.020 +CF7 plan-6 H15 0.020 +CF7 plan-6 N9 0.020 +CF7 plan-7 C16 0.020 +CF7 plan-7 C18 0.020 +CF7 plan-7 N20 0.020 +CF7 plan-7 O19 0.020 +CF7 plan-8 C18 0.020 +CF7 plan-8 C21 0.020 +CF7 plan-8 H19 0.020 +CF7 plan-8 N20 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CF7 ring-1 C5 YES +CF7 ring-1 N4 YES +CF7 ring-1 C31 YES +CF7 ring-1 C32 YES +CF7 ring-1 N34 YES +CF7 ring-1 C39 YES +CF7 ring-2 C5 YES +CF7 ring-2 C6 YES +CF7 ring-2 C7 YES +CF7 ring-2 C8 YES +CF7 ring-2 C30 YES +CF7 ring-2 C31 YES +CF7 ring-3 C21 YES +CF7 ring-3 C22 YES +CF7 ring-3 C24 YES +CF7 ring-3 C23 YES +CF7 ring-3 C27 YES +CF7 ring-3 C29 YES +CF7 ring-4 N12 NO +CF7 ring-4 C13 NO +CF7 ring-4 C17 NO +CF7 ring-4 C14 NO +CF7 ring-4 O15 NO +CF7 ring-4 C16 NO +CF7 ring-5 C36 NO +CF7 ring-5 C37 NO +CF7 ring-5 C38 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -CF7 SMILES ACDLabs 12.01 c15c(cc(cc1)NC(=O)N2CCOC(C2)C(Nc3ccc(C#N)c(c3)Cl)=O)C(=O)N(CC4CC4)C(N5C(C)C)=O -CF7 InChI InChI 1.03 InChI=1S/C28H29ClN6O5/c1-16(2)35-23-8-7-19(11-21(23)26(37)34(28(35)39)14-17-3-4-17)32-27(38)33-9-10-40-24(15-33)25(36)31-20-6-5-18(13-30)22(29)12-20/h5-8,11-12,16-17,24H,3-4,9-10,14-15H2,1-2H3,(H,31,36)(H,32,38)/t24-/m1/s1 -CF7 InChIKey InChI 1.03 QUTSLTZISBFEOJ-XMMPIXPASA-N -CF7 SMILES_CANONICAL CACTVS 3.385 CC(C)N1C(=O)N(CC2CC2)C(=O)c3cc(NC(=O)N4CCO[C@H](C4)C(=O)Nc5ccc(C#N)c(Cl)c5)ccc13 -CF7 SMILES CACTVS 3.385 CC(C)N1C(=O)N(CC2CC2)C(=O)c3cc(NC(=O)N4CCO[CH](C4)C(=O)Nc5ccc(C#N)c(Cl)c5)ccc13 -CF7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC(C)N1c2ccc(cc2C(=O)N(C1=O)CC3CC3)NC(=O)N4CCO[C@H](C4)C(=O)Nc5ccc(c(c5)Cl)C#N -CF7 SMILES "OpenEye OEToolkits" 2.0.6 CC(C)N1c2ccc(cc2C(=O)N(C1=O)CC3CC3)NC(=O)N4CCOC(C4)C(=O)Nc5ccc(c(c5)Cl)C#N +CF7 SMILES ACDLabs 12.01 "c15c(cc(cc1)NC(=O)N2CCOC(C2)C(Nc3ccc(C#N)c(c3)Cl)=O)C(=O)N(CC4CC4)C(N5C(C)C)=O" +CF7 InChI InChI 1.03 "InChI=1S/C28H29ClN6O5/c1-16(2)35-23-8-7-19(11-21(23)26(37)34(28(35)39)14-17-3-4-17)32-27(38)33-9-10-40-24(15-33)25(36)31-20-6-5-18(13-30)22(29)12-20/h5-8,11-12,16-17,24H,3-4,9-10,14-15H2,1-2H3,(H,31,36)(H,32,38)/t24-/m1/s1" +CF7 InChIKey InChI 1.03 QUTSLTZISBFEOJ-XMMPIXPASA-N +CF7 SMILES_CANONICAL CACTVS 3.385 "CC(C)N1C(=O)N(CC2CC2)C(=O)c3cc(NC(=O)N4CCO[C@H](C4)C(=O)Nc5ccc(C#N)c(Cl)c5)ccc13" +CF7 SMILES CACTVS 3.385 "CC(C)N1C(=O)N(CC2CC2)C(=O)c3cc(NC(=O)N4CCO[CH](C4)C(=O)Nc5ccc(C#N)c(Cl)c5)ccc13" +CF7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)N1c2ccc(cc2C(=O)N(C1=O)CC3CC3)NC(=O)N4CCO[C@H](C4)C(=O)Nc5ccc(c(c5)Cl)C#N" +CF7 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)N1c2ccc(cc2C(=O)N(C1=O)CC3CC3)NC(=O)N4CCOC(C4)C(=O)Nc5ccc(c(c5)Cl)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CF7 acedrg 243 "dictionary generator" -CF7 acedrg_database 11 "data source" -CF7 rdkit 2017.03.2 "Chemoinformatics tool" -CF7 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CF7 acedrg 326 "dictionary generator" +CF7 acedrg_database 12 "data source" +CF7 rdkit 2023.03.3 "Chemoinformatics tool" +CF7 servalcat 0.4.120 'optimization tool' diff --git a/c/CFJ.cif b/c/CFJ.cif index 17d122fd2..8d2a44e59 100644 --- a/c/CFJ.cif +++ b/c/CFJ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,153 +7,221 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CFJ CFJ (3S)-N~1~-(3-chloro-4-cyanophenyl)-N~5~-(1,3-diethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-6-yl)-3-methylpentanediamide NON-POLYMER 61 35 . -# +CFJ CFJ "(3S)-N~1~-(3-chloro-4-cyanophenyl)-N~5~-(1,3-diethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-6-yl)-3-methylpentanediamide" NON-POLYMER 61 35 . + data_comp_CFJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CFJ N3 N NR6 0 31.417 -9.728 0.747 -CFJ C4 C CR66 0 30.462 -8.715 0.969 -CFJ C5 C CR16 0 29.074 -8.950 0.833 -CFJ C6 C CR16 0 28.166 -7.942 1.053 -CFJ C7 C CR6 0 28.602 -6.646 1.420 -CFJ C13 C CH3 0 27.159 -0.995 0.465 -CFJ C15 C C 0 27.702 -4.369 -1.407 -CFJ C20 C CR16 0 31.958 -6.472 -1.836 -CFJ C21 C CR6 0 31.523 -7.687 -2.365 -CFJ C22 C CSP 0 32.450 -8.792 -2.459 -CFJ C24 C CR6 0 30.198 -7.821 -2.798 -CFJ C26 C CR16 0 29.323 -6.750 -2.703 -CFJ C28 C CR66 0 30.897 -7.418 1.335 -CFJ C1 C CH3 0 30.525 -11.913 1.543 -CFJ C2 C CH2 0 31.012 -11.111 0.361 -CFJ N8 N NH1 0 27.576 -5.640 1.632 -CFJ C9 C C 0 27.692 -4.370 2.089 -CFJ O10 O O 0 28.432 -4.059 3.012 -CFJ C11 C CH2 0 26.806 -3.349 1.402 -CFJ C12 C CH1 0 27.506 -2.490 0.334 -CFJ C14 C CH2 0 27.209 -2.974 -1.087 -CFJ O16 O O 0 27.054 -5.360 -1.098 -CFJ N17 N NH1 0 28.887 -4.437 -2.065 -CFJ C18 C CR6 0 29.766 -5.542 -2.164 -CFJ C19 C CR16 0 31.085 -5.408 -1.739 -CFJ N23 N NSP 0 33.156 -9.696 -2.533 -CFJ CL CL CL 0 29.613 -9.316 -3.465 -CFJ C27 C CR16 0 29.955 -6.403 1.554 -CFJ C29 C CR6 0 32.333 -7.132 1.487 -CFJ O30 O O 0 32.766 -6.029 1.799 -CFJ N31 N NR6 0 33.214 -8.193 1.257 -CFJ C32 C CH2 0 34.678 -7.944 1.394 -CFJ C33 C CH3 0 35.326 -7.657 0.065 -CFJ C34 C CR6 0 32.797 -9.483 0.888 -CFJ O35 O O 0 33.618 -10.362 0.698 -CFJ H1 H H 0 28.755 -9.797 0.595 -CFJ H2 H H 0 27.242 -8.115 0.959 -CFJ H3 H H 0 26.758 -0.813 1.331 -CFJ H4 H H 0 26.534 -0.740 -0.236 -CFJ H5 H H 0 27.971 -0.467 0.374 -CFJ H6 H H 0 32.849 -6.374 -1.541 -CFJ H7 H H 0 28.427 -6.841 -2.993 -CFJ H8 H H 0 30.180 -12.767 1.238 -CFJ H9 H H 0 29.820 -11.428 2.001 -CFJ H10 H H 0 31.261 -12.065 2.159 -CFJ H11 H H 0 31.767 -11.579 -0.048 -CFJ H12 H H 0 30.307 -11.069 -0.315 -CFJ H13 H H 0 26.765 -5.912 1.449 -CFJ H14 H H 0 26.437 -2.771 2.080 -CFJ H15 H H 0 26.063 -3.808 0.986 -CFJ H16 H H 0 28.479 -2.581 0.472 -CFJ H17 H H 0 26.251 -2.950 -1.220 -CFJ H18 H H 0 27.599 -2.347 -1.710 -CFJ H19 H H 0 29.145 -3.719 -2.492 -CFJ H20 H H 0 31.379 -4.589 -1.381 -CFJ H21 H H 0 30.253 -5.547 1.796 -CFJ H22 H H 0 35.103 -8.722 1.799 -CFJ H23 H H 0 34.833 -7.196 1.996 -CFJ H24 H H 0 36.272 -7.484 0.193 -CFJ H25 H H 0 34.910 -6.879 -0.340 -CFJ H26 H H 0 35.216 -8.421 -0.524 +CFJ N3 N1 N NH0 0 31.426 -9.812 0.859 +CFJ C4 C1 C CR66 0 30.486 -8.766 0.997 +CFJ C5 C2 C CR16 0 29.096 -8.951 0.845 +CFJ C6 C3 C CR16 0 28.223 -7.908 0.981 +CFJ C7 C4 C CR6 0 28.684 -6.618 1.316 +CFJ C13 C5 C CH3 0 26.822 -0.899 0.447 +CFJ C15 C6 C C 0 27.594 -4.232 -1.519 +CFJ C20 C7 C CR16 0 31.992 -6.407 -2.152 +CFJ C21 C8 C CR6 0 31.490 -7.653 -2.502 +CFJ C22 C9 C CSP 0 32.396 -8.745 -2.775 +CFJ C24 C10 C CR6 0 30.109 -7.832 -2.585 +CFJ C26 C11 C CR16 0 29.247 -6.785 -2.320 +CFJ C28 C12 C CR66 0 30.951 -7.473 1.302 +CFJ C1 C13 C CH3 0 30.702 -12.032 1.759 +CFJ C2 C14 C CH2 0 31.042 -11.210 0.535 +CFJ N8 N2 N NH1 0 27.694 -5.553 1.415 +CFJ C9 C15 C C 0 27.787 -4.277 1.892 +CFJ O10 O1 O O 0 28.614 -3.942 2.746 +CFJ C11 C16 C CH2 0 26.768 -3.284 1.369 +CFJ C12 C17 C CH1 0 27.354 -2.350 0.282 +CFJ C14 C18 C CH2 0 27.119 -2.834 -1.169 +CFJ O16 O2 O O 0 26.780 -5.153 -1.627 +CFJ N17 N3 N NH1 0 28.945 -4.393 -1.680 +CFJ C18 C19 C CR6 0 29.752 -5.530 -1.979 +CFJ C19 C20 C CR16 0 31.134 -5.361 -1.890 +CFJ N23 N4 N NSP 0 33.112 -9.609 -2.991 +CFJ CL CL1 CL CL 0 29.429 -9.371 -3.019 +CFJ C27 C21 C CR16 0 30.038 -6.413 1.444 +CFJ C29 C22 C CR6 0 32.375 -7.218 1.472 +CFJ O30 O3 O O 0 32.825 -6.116 1.735 +CFJ N31 N5 N NH0 0 33.235 -8.304 1.319 +CFJ C32 C23 C CH2 0 34.692 -8.073 1.485 +CFJ C33 C24 C CH3 0 35.378 -7.700 0.189 +CFJ C34 C25 C CR6 0 32.795 -9.587 1.017 +CFJ O35 O4 O O 0 33.596 -10.494 0.896 +CFJ H1 H1 H H 0 28.742 -9.807 0.642 +CFJ H2 H2 H H 0 27.296 -8.058 0.881 +CFJ H3 H3 H H 0 27.015 -0.577 1.345 +CFJ H4 H4 H H 0 25.860 -0.882 0.303 +CFJ H5 H5 H H 0 27.254 -0.314 -0.199 +CFJ H6 H6 H H 0 32.922 -6.271 -2.092 +CFJ H7 H7 H H 0 28.326 -6.920 -2.385 +CFJ H8 H8 H H 0 30.456 -12.930 1.489 +CFJ H9 H9 H H 0 29.958 -11.623 2.229 +CFJ H10 H10 H H 0 31.471 -12.072 2.348 +CFJ H11 H11 H H 0 31.757 -11.650 0.036 +CFJ H12 H12 H H 0 30.290 -11.215 -0.084 +CFJ H13 H13 H H 0 26.896 -5.799 1.131 +CFJ H14 H14 H H 0 25.995 -3.765 1.004 +CFJ H15 H15 H H 0 26.445 -2.748 2.124 +CFJ H16 H16 H H 0 28.333 -2.310 0.420 +CFJ H17 H17 H H 0 26.157 -2.789 -1.357 +CFJ H18 H18 H H 0 27.558 -2.204 -1.781 +CFJ H19 H19 H H 0 29.414 -3.649 -1.603 +CFJ H20 H20 H H 0 31.487 -4.521 -1.654 +CFJ H21 H21 H H 0 30.355 -5.551 1.647 +CFJ H22 H22 H H 0 34.842 -7.366 2.143 +CFJ H23 H23 H H 0 35.113 -8.876 1.850 +CFJ H24 H24 H H 0 36.324 -7.561 0.350 +CFJ H25 H25 H H 0 34.988 -6.883 -0.161 +CFJ H26 H26 H H 0 35.262 -8.413 -0.457 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CFJ N3 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(CCHH){1|C<4>,1|H<1>,3|C<3>} +CFJ C4 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]C){1|C<3>,1|N<3>,2|H<1>,2|O<1>} +CFJ C5 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|C<4>,1|N<3>,3|C<3>} +CFJ C6 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +CFJ C7 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(NCH){1|H<1>,2|C<3>} +CFJ C13 C(CCCH)(H)3 +CFJ C15 C(NC[6a]H)(CCHH)(O) +CFJ C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|N<3>} +CFJ C21 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +CFJ C22 C(C[6a]C[6a]2)(N) +CFJ C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(Cl){1|C<3>,1|H<1>,1|N<3>} +CFJ C26 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +CFJ C28 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +CFJ C1 C(CN[6a]HH)(H)3 +CFJ C2 C(N[6a]C[6a,6a]C[6a])(CH3)(H)2 +CFJ N8 N(C[6a]C[6a]2)(CCO)(H) +CFJ C9 C(NC[6a]H)(CCHH)(O) +CFJ O10 O(CCN) +CFJ C11 C(CCCH)(CNO)(H)2 +CFJ C12 C(CCHH)2(CH3)(H) +CFJ C14 C(CCCH)(CNO)(H)2 +CFJ O16 O(CCN) +CFJ N17 N(C[6a]C[6a]2)(CCO)(H) +CFJ C18 C[6a](C[6a]C[6a]H)2(NCH){1|Cl<1>,1|C<3>,1|H<1>} +CFJ C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +CFJ N23 N(CC[6a]) +CFJ CL Cl(C[6a]C[6a]2) +CFJ C27 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<1>,2|N<3>} +CFJ C29 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +CFJ O30 O(C[6a]C[6a,6a]N[6a]) +CFJ N31 N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(CCHH){1|C<4>,2|C<3>} +CFJ C32 C(N[6a]C[6a]2)(CH3)(H)2 +CFJ C33 C(CN[6a]HH)(H)3 +CFJ C34 C[6a](N[6a]C[6a,6a]C)(N[6a]C[6a]C)(O){1|O<1>,2|C<3>} +CFJ O35 O(C[6a]N[6a]2) +CFJ H1 H(C[6a]C[6a,6a]C[6a]) +CFJ H2 H(C[6a]C[6a]2) +CFJ H3 H(CCHH) +CFJ H4 H(CCHH) +CFJ H5 H(CCHH) +CFJ H6 H(C[6a]C[6a]2) +CFJ H7 H(C[6a]C[6a]2) +CFJ H8 H(CCHH) +CFJ H9 H(CCHH) +CFJ H10 H(CCHH) +CFJ H11 H(CN[6a]CH) +CFJ H12 H(CN[6a]CH) +CFJ H13 H(NC[6a]C) +CFJ H14 H(CCCH) +CFJ H15 H(CCCH) +CFJ H16 H(CC3) +CFJ H17 H(CCCH) +CFJ H18 H(CCCH) +CFJ H19 H(NC[6a]C) +CFJ H20 H(C[6a]C[6a]2) +CFJ H21 H(C[6a]C[6a,6a]C[6a]) +CFJ H22 H(CN[6a]CH) +CFJ H23 H(CN[6a]CH) +CFJ H24 H(CCHH) +CFJ H25 H(CCHH) +CFJ H26 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CFJ C24 CL SINGLE n 1.738 0.0100 1.738 0.0100 -CFJ C22 N23 TRIPLE n 1.149 0.0200 1.149 0.0200 -CFJ C21 C22 SINGLE n 1.446 0.0100 1.446 0.0100 -CFJ C21 C24 SINGLE y 1.396 0.0100 1.396 0.0100 -CFJ C24 C26 DOUBLE y 1.380 0.0128 1.380 0.0128 -CFJ C20 C21 DOUBLE y 1.392 0.0100 1.392 0.0100 -CFJ C26 C18 SINGLE y 1.390 0.0100 1.390 0.0100 -CFJ C20 C19 SINGLE y 1.377 0.0100 1.377 0.0100 -CFJ C18 C19 DOUBLE y 1.388 0.0100 1.388 0.0100 -CFJ N17 C18 SINGLE n 1.414 0.0100 1.414 0.0100 -CFJ C15 N17 SINGLE n 1.350 0.0120 1.350 0.0120 -CFJ C15 O16 DOUBLE n 1.223 0.0143 1.223 0.0143 -CFJ C15 C14 SINGLE n 1.510 0.0135 1.510 0.0135 -CFJ C12 C14 SINGLE n 1.526 0.0146 1.526 0.0146 -CFJ C13 C12 SINGLE n 1.521 0.0200 1.521 0.0200 -CFJ C32 C33 SINGLE n 1.506 0.0134 1.506 0.0134 -CFJ C11 C12 SINGLE n 1.526 0.0146 1.526 0.0146 -CFJ N3 C2 SINGLE n 1.482 0.0100 1.482 0.0100 -CFJ C1 C2 SINGLE n 1.508 0.0140 1.508 0.0140 -CFJ C34 O35 DOUBLE n 1.215 0.0100 1.215 0.0100 -CFJ N3 C34 SINGLE y 1.383 0.0156 1.383 0.0156 -CFJ N3 C4 SINGLE y 1.395 0.0104 1.395 0.0104 -CFJ C4 C5 DOUBLE y 1.405 0.0100 1.405 0.0100 -CFJ C5 C6 SINGLE y 1.373 0.0100 1.373 0.0100 -CFJ N31 C34 SINGLE y 1.393 0.0125 1.393 0.0125 -CFJ C4 C28 SINGLE y 1.404 0.0111 1.404 0.0111 -CFJ C6 C7 DOUBLE y 1.413 0.0163 1.413 0.0163 -CFJ N31 C32 SINGLE n 1.483 0.0100 1.483 0.0100 -CFJ C29 N31 SINGLE y 1.391 0.0100 1.391 0.0100 -CFJ C28 C29 SINGLE y 1.465 0.0128 1.465 0.0128 -CFJ C28 C27 DOUBLE y 1.394 0.0102 1.394 0.0102 -CFJ C7 N8 SINGLE n 1.431 0.0200 1.431 0.0200 -CFJ C7 C27 SINGLE y 1.374 0.0148 1.374 0.0148 -CFJ C29 O30 DOUBLE n 1.222 0.0100 1.222 0.0100 -CFJ N8 C9 SINGLE n 1.350 0.0120 1.350 0.0120 -CFJ C9 C11 SINGLE n 1.510 0.0135 1.510 0.0135 -CFJ C9 O10 DOUBLE n 1.223 0.0143 1.223 0.0143 -CFJ C5 H1 SINGLE n 1.082 0.0130 0.939 0.0151 -CFJ C6 H2 SINGLE n 1.082 0.0130 0.945 0.0117 -CFJ C13 H3 SINGLE n 1.089 0.0100 0.973 0.0146 -CFJ C13 H4 SINGLE n 1.089 0.0100 0.973 0.0146 -CFJ C13 H5 SINGLE n 1.089 0.0100 0.973 0.0146 -CFJ C20 H6 SINGLE n 1.082 0.0130 0.943 0.0118 -CFJ C26 H7 SINGLE n 1.082 0.0130 0.946 0.0200 -CFJ C1 H8 SINGLE n 1.089 0.0100 0.971 0.0200 -CFJ C1 H9 SINGLE n 1.089 0.0100 0.971 0.0200 -CFJ C1 H10 SINGLE n 1.089 0.0100 0.971 0.0200 -CFJ C2 H11 SINGLE n 1.089 0.0100 0.980 0.0200 -CFJ C2 H12 SINGLE n 1.089 0.0100 0.980 0.0200 -CFJ N8 H13 SINGLE n 1.016 0.0100 0.874 0.0200 -CFJ C11 H14 SINGLE n 1.089 0.0100 0.967 0.0200 -CFJ C11 H15 SINGLE n 1.089 0.0100 0.967 0.0200 -CFJ C12 H16 SINGLE n 1.089 0.0100 0.987 0.0146 -CFJ C14 H17 SINGLE n 1.089 0.0100 0.967 0.0200 -CFJ C14 H18 SINGLE n 1.089 0.0100 0.967 0.0200 -CFJ N17 H19 SINGLE n 1.016 0.0100 0.874 0.0200 -CFJ C19 H20 SINGLE n 1.082 0.0130 0.941 0.0138 -CFJ C27 H21 SINGLE n 1.082 0.0130 0.940 0.0175 -CFJ C32 H22 SINGLE n 1.089 0.0100 0.975 0.0200 -CFJ C32 H23 SINGLE n 1.089 0.0100 0.975 0.0200 -CFJ C33 H24 SINGLE n 1.089 0.0100 0.971 0.0200 -CFJ C33 H25 SINGLE n 1.089 0.0100 0.971 0.0200 -CFJ C33 H26 SINGLE n 1.089 0.0100 0.971 0.0200 +CFJ C24 CL SINGLE n 1.738 0.0106 1.738 0.0106 +CFJ C22 N23 TRIPLE n 1.143 0.0104 1.143 0.0104 +CFJ C21 C22 SINGLE n 1.445 0.0100 1.445 0.0100 +CFJ C21 C24 SINGLE y 1.396 0.0100 1.396 0.0100 +CFJ C24 C26 DOUBLE y 1.381 0.0135 1.381 0.0135 +CFJ C20 C21 DOUBLE y 1.391 0.0111 1.391 0.0111 +CFJ C26 C18 SINGLE y 1.390 0.0100 1.390 0.0100 +CFJ C20 C19 SINGLE y 1.378 0.0104 1.378 0.0104 +CFJ C18 C19 DOUBLE y 1.389 0.0105 1.389 0.0105 +CFJ N17 C18 SINGLE n 1.414 0.0100 1.414 0.0100 +CFJ C15 N17 SINGLE n 1.352 0.0131 1.352 0.0131 +CFJ C15 O16 DOUBLE n 1.234 0.0150 1.234 0.0150 +CFJ C15 C14 SINGLE n 1.511 0.0103 1.511 0.0103 +CFJ C12 C14 SINGLE n 1.538 0.0100 1.538 0.0100 +CFJ C13 C12 SINGLE n 1.527 0.0194 1.527 0.0194 +CFJ C32 C33 SINGLE n 1.508 0.0153 1.508 0.0153 +CFJ C11 C12 SINGLE n 1.538 0.0100 1.538 0.0100 +CFJ N3 C2 SINGLE n 1.475 0.0100 1.475 0.0100 +CFJ C1 C2 SINGLE n 1.505 0.0198 1.505 0.0198 +CFJ C34 O35 DOUBLE n 1.215 0.0100 1.215 0.0100 +CFJ N3 C34 SINGLE y 1.385 0.0129 1.385 0.0129 +CFJ N3 C4 SINGLE y 1.402 0.0100 1.402 0.0100 +CFJ C4 C5 DOUBLE y 1.403 0.0100 1.403 0.0100 +CFJ C5 C6 SINGLE y 1.367 0.0100 1.367 0.0100 +CFJ N31 C34 SINGLE y 1.385 0.0100 1.385 0.0100 +CFJ C4 C28 SINGLE y 1.405 0.0100 1.405 0.0100 +CFJ C6 C7 DOUBLE y 1.411 0.0151 1.411 0.0151 +CFJ N31 C32 SINGLE n 1.476 0.0100 1.476 0.0100 +CFJ C29 N31 SINGLE y 1.391 0.0102 1.391 0.0102 +CFJ C28 C29 SINGLE y 1.456 0.0100 1.456 0.0100 +CFJ C28 C27 DOUBLE y 1.404 0.0100 1.404 0.0100 +CFJ C7 N8 SINGLE n 1.429 0.0200 1.429 0.0200 +CFJ C7 C27 SINGLE y 1.375 0.0133 1.375 0.0133 +CFJ C29 O30 DOUBLE n 1.218 0.0100 1.218 0.0100 +CFJ N8 C9 SINGLE n 1.352 0.0131 1.352 0.0131 +CFJ C9 C11 SINGLE n 1.511 0.0103 1.511 0.0103 +CFJ C9 O10 DOUBLE n 1.234 0.0150 1.234 0.0150 +CFJ C5 H1 SINGLE n 1.085 0.0150 0.950 0.0100 +CFJ C6 H2 SINGLE n 1.085 0.0150 0.945 0.0107 +CFJ C13 H3 SINGLE n 1.092 0.0100 0.972 0.0156 +CFJ C13 H4 SINGLE n 1.092 0.0100 0.972 0.0156 +CFJ C13 H5 SINGLE n 1.092 0.0100 0.972 0.0156 +CFJ C20 H6 SINGLE n 1.085 0.0150 0.942 0.0168 +CFJ C26 H7 SINGLE n 1.085 0.0150 0.938 0.0190 +CFJ C1 H8 SINGLE n 1.092 0.0100 0.970 0.0200 +CFJ C1 H9 SINGLE n 1.092 0.0100 0.970 0.0200 +CFJ C1 H10 SINGLE n 1.092 0.0100 0.970 0.0200 +CFJ C2 H11 SINGLE n 1.092 0.0100 0.978 0.0200 +CFJ C2 H12 SINGLE n 1.092 0.0100 0.978 0.0200 +CFJ N8 H13 SINGLE n 1.013 0.0120 0.879 0.0200 +CFJ C11 H14 SINGLE n 1.092 0.0100 0.980 0.0157 +CFJ C11 H15 SINGLE n 1.092 0.0100 0.980 0.0157 +CFJ C12 H16 SINGLE n 1.092 0.0100 0.989 0.0139 +CFJ C14 H17 SINGLE n 1.092 0.0100 0.980 0.0157 +CFJ C14 H18 SINGLE n 1.092 0.0100 0.980 0.0157 +CFJ N17 H19 SINGLE n 1.013 0.0120 0.879 0.0200 +CFJ C19 H20 SINGLE n 1.085 0.0150 0.942 0.0140 +CFJ C27 H21 SINGLE n 1.085 0.0150 0.943 0.0160 +CFJ C32 H22 SINGLE n 1.092 0.0100 0.978 0.0177 +CFJ C32 H23 SINGLE n 1.092 0.0100 0.978 0.0177 +CFJ C33 H24 SINGLE n 1.092 0.0100 0.970 0.0200 +CFJ C33 H25 SINGLE n 1.092 0.0100 0.970 0.0200 +CFJ C33 H26 SINGLE n 1.092 0.0100 0.970 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -162,115 +229,116 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CFJ C2 N3 C34 117.309 1.52 -CFJ C2 N3 C4 120.800 1.50 -CFJ C34 N3 C4 121.892 1.50 -CFJ N3 C4 C5 120.806 1.50 -CFJ N3 C4 C28 119.758 1.50 -CFJ C5 C4 C28 119.436 1.50 -CFJ C4 C5 C6 120.046 1.50 -CFJ C4 C5 H1 120.167 1.50 -CFJ C6 C5 H1 119.787 1.50 -CFJ C5 C6 C7 120.693 1.50 -CFJ C5 C6 H2 119.839 1.50 -CFJ C7 C6 H2 119.467 1.50 -CFJ C6 C7 N8 117.358 3.00 -CFJ C6 C7 C27 120.284 1.50 -CFJ N8 C7 C27 122.358 1.50 -CFJ C12 C13 H3 109.656 1.50 -CFJ C12 C13 H4 109.656 1.50 -CFJ C12 C13 H5 109.656 1.50 -CFJ H3 C13 H4 109.411 1.50 -CFJ H3 C13 H5 109.411 1.50 -CFJ H4 C13 H5 109.411 1.50 -CFJ N17 C15 O16 123.018 1.50 -CFJ N17 C15 C14 114.736 1.50 -CFJ O16 C15 C14 122.246 1.50 -CFJ C21 C20 C19 120.105 1.50 -CFJ C21 C20 H6 120.198 1.50 -CFJ C19 C20 H6 119.697 1.50 -CFJ C22 C21 C24 120.480 1.50 -CFJ C22 C21 C20 119.369 1.50 -CFJ C24 C21 C20 120.152 1.50 -CFJ N23 C22 C21 177.968 1.50 -CFJ CL C24 C21 120.963 1.50 -CFJ CL C24 C26 118.815 1.50 -CFJ C21 C24 C26 120.222 1.50 -CFJ C24 C26 C18 119.208 1.50 -CFJ C24 C26 H7 120.386 1.50 -CFJ C18 C26 H7 120.407 1.50 -CFJ C4 C28 C29 120.176 1.50 -CFJ C4 C28 C27 119.111 1.50 -CFJ C29 C28 C27 120.713 1.50 -CFJ C2 C1 H8 109.595 1.50 -CFJ C2 C1 H9 109.595 1.50 -CFJ C2 C1 H10 109.595 1.50 -CFJ H8 C1 H9 109.243 2.31 -CFJ H8 C1 H10 109.243 2.31 -CFJ H9 C1 H10 109.243 2.31 -CFJ N3 C2 C1 112.033 1.50 -CFJ N3 C2 H11 109.072 1.50 -CFJ N3 C2 H12 109.072 1.50 -CFJ C1 C2 H11 109.324 1.50 -CFJ C1 C2 H12 109.324 1.50 -CFJ H11 C2 H12 107.900 1.50 -CFJ C7 N8 C9 127.724 2.00 -CFJ C7 N8 H13 115.367 2.19 -CFJ C9 N8 H13 116.909 1.57 -CFJ N8 C9 C11 114.736 1.50 -CFJ N8 C9 O10 123.018 1.50 -CFJ C11 C9 O10 122.246 1.50 -CFJ C12 C11 C9 114.564 2.00 -CFJ C12 C11 H14 108.689 1.50 -CFJ C12 C11 H15 108.689 1.50 -CFJ C9 C11 H14 108.894 1.50 -CFJ C9 C11 H15 108.894 1.50 -CFJ H14 C11 H15 107.705 1.50 -CFJ C14 C12 C13 110.659 1.50 -CFJ C14 C12 C11 112.177 1.98 -CFJ C14 C12 H16 107.526 1.50 -CFJ C13 C12 C11 110.659 1.50 -CFJ C13 C12 H16 108.064 1.50 -CFJ C11 C12 H16 107.526 1.50 -CFJ C15 C14 C12 114.564 2.00 -CFJ C15 C14 H17 108.894 1.50 -CFJ C15 C14 H18 108.894 1.50 -CFJ C12 C14 H17 108.689 1.50 -CFJ C12 C14 H18 108.689 1.50 -CFJ H17 C14 H18 107.705 1.50 -CFJ C18 N17 C15 127.481 1.50 -CFJ C18 N17 H19 115.919 1.69 -CFJ C15 N17 H19 116.600 1.57 -CFJ C26 C18 C19 120.094 1.50 -CFJ C26 C18 N17 120.090 3.00 -CFJ C19 C18 N17 119.816 3.00 -CFJ C20 C19 C18 120.220 1.50 -CFJ C20 C19 H20 119.990 1.50 -CFJ C18 C19 H20 119.790 1.50 -CFJ C28 C27 C7 120.429 1.50 -CFJ C28 C27 H21 119.538 1.50 -CFJ C7 C27 H21 120.033 1.50 -CFJ N31 C29 C28 116.375 1.50 -CFJ N31 C29 O30 119.708 1.50 -CFJ C28 C29 O30 123.917 1.50 -CFJ C34 N31 C32 118.153 1.50 -CFJ C34 N31 C29 124.097 1.50 -CFJ C32 N31 C29 117.750 1.50 -CFJ C33 C32 N31 112.051 1.50 -CFJ C33 C32 H22 109.451 1.50 -CFJ C33 C32 H23 109.451 1.50 -CFJ N31 C32 H22 108.980 1.50 -CFJ N31 C32 H23 108.980 1.50 -CFJ H22 C32 H23 107.920 1.92 -CFJ C32 C33 H24 109.639 1.67 -CFJ C32 C33 H25 109.639 1.67 -CFJ C32 C33 H26 109.639 1.67 -CFJ H24 C33 H25 109.243 2.31 -CFJ H24 C33 H26 109.243 2.31 -CFJ H25 C33 H26 109.243 2.31 -CFJ O35 C34 N3 121.346 1.50 -CFJ O35 C34 N31 120.951 1.50 -CFJ N3 C34 N31 117.703 1.50 +CFJ C2 N3 C34 117.295 2.65 +CFJ C2 N3 C4 120.741 1.50 +CFJ C34 N3 C4 121.964 1.50 +CFJ N3 C4 C5 120.835 1.50 +CFJ N3 C4 C28 119.758 1.50 +CFJ C5 C4 C28 119.408 1.50 +CFJ C4 C5 C6 120.643 1.50 +CFJ C4 C5 H1 119.837 1.50 +CFJ C6 C5 H1 119.519 1.50 +CFJ C5 C6 C7 120.564 1.50 +CFJ C5 C6 H2 120.023 1.50 +CFJ C7 C6 H2 119.414 3.00 +CFJ C6 C7 N8 117.448 3.00 +CFJ C6 C7 C27 119.740 1.50 +CFJ N8 C7 C27 122.812 1.50 +CFJ C12 C13 H3 109.709 1.50 +CFJ C12 C13 H4 109.709 1.50 +CFJ C12 C13 H5 109.709 1.50 +CFJ H3 C13 H4 109.390 1.50 +CFJ H3 C13 H5 109.390 1.50 +CFJ H4 C13 H5 109.390 1.50 +CFJ N17 C15 O16 123.006 1.50 +CFJ N17 C15 C14 114.814 1.81 +CFJ O16 C15 C14 122.173 1.50 +CFJ C21 C20 C19 120.354 1.50 +CFJ C21 C20 H6 120.105 1.50 +CFJ C19 C20 H6 119.541 1.50 +CFJ C22 C21 C24 120.718 1.50 +CFJ C22 C21 C20 119.735 1.50 +CFJ C24 C21 C20 119.547 1.50 +CFJ N23 C22 C21 180.000 3.00 +CFJ CL C24 C21 121.209 1.50 +CFJ CL C24 C26 118.488 1.50 +CFJ C21 C24 C26 120.303 1.61 +CFJ C24 C26 C18 119.296 1.50 +CFJ C24 C26 H7 120.432 1.50 +CFJ C18 C26 H7 120.271 1.50 +CFJ C4 C28 C29 120.165 1.50 +CFJ C4 C28 C27 119.235 1.50 +CFJ C29 C28 C27 120.600 1.66 +CFJ C2 C1 H8 109.583 1.50 +CFJ C2 C1 H9 109.583 1.50 +CFJ C2 C1 H10 109.583 1.50 +CFJ H8 C1 H9 109.281 3.00 +CFJ H8 C1 H10 109.281 3.00 +CFJ H9 C1 H10 109.281 3.00 +CFJ N3 C2 C1 112.015 1.50 +CFJ N3 C2 H11 108.937 1.50 +CFJ N3 C2 H12 108.937 1.50 +CFJ C1 C2 H11 109.457 1.50 +CFJ C1 C2 H12 109.457 1.50 +CFJ H11 C2 H12 107.607 3.00 +CFJ C7 N8 C9 127.447 3.00 +CFJ C7 N8 H13 115.846 2.97 +CFJ C9 N8 H13 116.707 2.57 +CFJ N8 C9 C11 114.818 1.81 +CFJ N8 C9 O10 123.003 1.50 +CFJ C11 C9 O10 122.173 1.50 +CFJ C12 C11 C9 113.111 3.00 +CFJ C12 C11 H14 109.008 1.50 +CFJ C12 C11 H15 109.008 1.50 +CFJ C9 C11 H14 109.133 1.50 +CFJ C9 C11 H15 109.133 1.50 +CFJ H14 C11 H15 107.721 1.50 +CFJ C14 C12 C13 110.209 2.90 +CFJ C14 C12 C11 110.383 2.90 +CFJ C14 C12 H16 108.289 1.50 +CFJ C13 C12 C11 110.209 2.90 +CFJ C13 C12 H16 108.047 1.59 +CFJ C11 C12 H16 108.289 1.50 +CFJ C15 C14 C12 113.111 3.00 +CFJ C15 C14 H17 109.133 1.50 +CFJ C15 C14 H18 109.133 1.50 +CFJ C12 C14 H17 109.008 1.50 +CFJ C12 C14 H18 109.008 1.50 +CFJ H17 C14 H18 107.721 1.50 +CFJ C18 N17 C15 127.435 2.24 +CFJ C18 N17 H19 116.038 3.00 +CFJ C15 N17 H19 116.528 2.57 +CFJ C26 C18 C19 120.141 1.50 +CFJ C26 C18 N17 120.017 3.00 +CFJ C19 C18 N17 119.842 3.00 +CFJ C20 C19 C18 120.360 1.50 +CFJ C20 C19 H20 119.932 1.50 +CFJ C18 C19 H20 119.708 1.50 +CFJ C28 C27 C7 120.410 1.50 +CFJ C28 C27 H21 119.956 1.50 +CFJ C7 C27 H21 119.634 1.50 +CFJ N31 C29 C28 116.509 1.50 +CFJ N31 C29 O30 119.749 1.50 +CFJ C28 C29 O30 123.742 1.50 +CFJ C34 N31 C32 118.339 1.50 +CFJ C34 N31 C29 123.768 3.00 +CFJ C32 N31 C29 117.893 1.50 +CFJ C33 C32 N31 112.082 1.50 +CFJ C33 C32 H22 109.327 1.50 +CFJ C33 C32 H23 109.327 1.50 +CFJ N31 C32 H22 108.972 1.50 +CFJ N31 C32 H23 108.972 1.50 +CFJ H22 C32 H23 107.898 2.07 +CFJ C32 C33 H24 109.562 1.50 +CFJ C32 C33 H25 109.562 1.50 +CFJ C32 C33 H26 109.562 1.50 +CFJ H24 C33 H25 109.281 3.00 +CFJ H24 C33 H26 109.281 3.00 +CFJ H25 C33 H26 109.281 3.00 +CFJ O35 C34 N3 121.272 1.50 +CFJ O35 C34 N31 120.892 1.50 +CFJ N3 C34 N31 117.837 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -281,37 +349,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CFJ const_68 C5 C4 N3 C2 0.000 10.0 2 -CFJ sp2_sp3_8 C34 N3 C2 C1 -90.000 10.0 6 -CFJ const_44 O35 C34 N3 C2 0.000 10.0 2 -CFJ const_11 CL C24 C26 C18 180.000 10.0 2 -CFJ const_15 N17 C18 C26 C24 180.000 10.0 2 -CFJ const_37 C7 C27 C28 C4 0.000 10.0 2 -CFJ const_54 C4 C28 C29 O30 180.000 10.0 2 -CFJ sp3_sp3_37 H8 C1 C2 N3 180.000 10.0 3 -CFJ sp2_sp2_13 C11 C9 N8 C7 180.000 5.0 2 -CFJ sp2_sp3_20 N8 C9 C11 C12 120.000 10.0 6 -CFJ sp3_sp3_28 C9 C11 C12 C14 180.000 10.0 3 -CFJ sp3_sp3_1 C13 C12 C14 C15 180.000 10.0 3 -CFJ const_57 C29 C28 C4 N3 0.000 10.0 2 -CFJ const_23 N3 C4 C5 C6 180.000 10.0 2 -CFJ sp2_sp2_1 C26 C18 N17 C15 180.000 5.0 2 -CFJ const_19 N17 C18 C19 C20 180.000 10.0 2 -CFJ const_52 O30 C29 N31 C32 0.000 10.0 2 -CFJ const_25 C4 C5 C6 C7 0.000 10.0 2 -CFJ sp2_sp3_14 C34 N31 C32 C33 -90.000 10.0 6 -CFJ const_48 O35 C34 N31 C32 0.000 10.0 2 -CFJ sp3_sp3_19 N31 C32 C33 H24 180.000 10.0 3 -CFJ const_30 C5 C6 C7 N8 180.000 10.0 2 -CFJ sp2_sp2_9 C6 C7 N8 C9 180.000 5.0 2 -CFJ const_34 C28 C27 C7 N8 180.000 10.0 2 -CFJ sp3_sp3_10 C14 C12 C13 H3 180.000 10.0 3 -CFJ sp2_sp3_2 N17 C15 C14 C12 120.000 10.0 6 -CFJ sp2_sp2_7 O16 C15 N17 C18 0.000 5.0 2 -CFJ const_61 C18 C19 C20 C21 0.000 10.0 2 -CFJ const_sp2_sp2_2 C19 C20 C21 C22 180.000 5.0 2 -CFJ const_sp2_sp2_8 C22 C21 C24 CL 0.000 5.0 2 -CFJ other_tor_1 N23 C22 C21 C24 90.000 10.0 1 +CFJ const_0 C5 C4 N3 C2 0.000 0.0 1 +CFJ sp2_sp3_1 C34 N3 C2 C1 -90.000 20.0 6 +CFJ const_1 O35 C34 N3 C2 0.000 0.0 1 +CFJ const_2 CL C24 C26 C18 180.000 0.0 1 +CFJ const_3 N17 C18 C26 C24 180.000 0.0 1 +CFJ const_4 C7 C27 C28 C4 0.000 0.0 1 +CFJ const_5 C4 C28 C29 O30 180.000 0.0 1 +CFJ sp3_sp3_1 H8 C1 C2 N3 180.000 10.0 3 +CFJ sp2_sp2_1 C11 C9 N8 C7 180.000 5.0 2 +CFJ sp2_sp3_2 N8 C9 C11 C12 120.000 20.0 6 +CFJ sp3_sp3_2 C9 C11 C12 C14 180.000 10.0 3 +CFJ sp3_sp3_3 C13 C12 C14 C15 180.000 10.0 3 +CFJ const_6 C29 C28 C4 N3 0.000 0.0 1 +CFJ const_7 N3 C4 C5 C6 180.000 0.0 1 +CFJ sp2_sp2_2 C26 C18 N17 C15 180.000 5.0 2 +CFJ const_8 N17 C18 C19 C20 180.000 0.0 1 +CFJ const_9 O30 C29 N31 C32 0.000 0.0 1 +CFJ const_10 C4 C5 C6 C7 0.000 0.0 1 +CFJ sp2_sp3_3 C34 N31 C32 C33 -90.000 20.0 6 +CFJ const_11 O35 C34 N31 C32 0.000 0.0 1 +CFJ sp3_sp3_4 N31 C32 C33 H24 180.000 10.0 3 +CFJ const_12 C5 C6 C7 N8 180.000 0.0 1 +CFJ sp2_sp2_3 C6 C7 N8 C9 180.000 5.0 2 +CFJ const_13 C28 C27 C7 N8 180.000 0.0 1 +CFJ sp3_sp3_5 C14 C12 C13 H3 180.000 10.0 3 +CFJ sp2_sp3_4 N17 C15 C14 C12 120.000 20.0 6 +CFJ sp2_sp2_4 O16 C15 N17 C18 0.000 5.0 2 +CFJ const_14 C18 C19 C20 C21 0.000 0.0 1 +CFJ const_15 C19 C20 C21 C22 180.000 0.0 1 +CFJ const_16 C22 C21 C24 CL 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -320,77 +388,110 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CFJ chir_1 C12 C14 C11 C13 positive +CFJ chir_1 C12 C14 C11 C13 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CFJ plan-1 C2 0.020 -CFJ plan-1 C27 0.020 -CFJ plan-1 C28 0.020 -CFJ plan-1 C29 0.020 -CFJ plan-1 C32 0.020 -CFJ plan-1 C34 0.020 -CFJ plan-1 C4 0.020 -CFJ plan-1 C5 0.020 -CFJ plan-1 C6 0.020 -CFJ plan-1 C7 0.020 -CFJ plan-1 H1 0.020 -CFJ plan-1 H2 0.020 -CFJ plan-1 H21 0.020 -CFJ plan-1 N3 0.020 -CFJ plan-1 N31 0.020 -CFJ plan-1 N8 0.020 -CFJ plan-1 O30 0.020 -CFJ plan-1 O35 0.020 -CFJ plan-2 C18 0.020 -CFJ plan-2 C19 0.020 -CFJ plan-2 C20 0.020 -CFJ plan-2 C21 0.020 -CFJ plan-2 C22 0.020 -CFJ plan-2 C24 0.020 -CFJ plan-2 C26 0.020 -CFJ plan-2 CL 0.020 -CFJ plan-2 H20 0.020 -CFJ plan-2 H6 0.020 -CFJ plan-2 H7 0.020 -CFJ plan-2 N17 0.020 -CFJ plan-3 C14 0.020 -CFJ plan-3 C15 0.020 -CFJ plan-3 N17 0.020 -CFJ plan-3 O16 0.020 -CFJ plan-4 C7 0.020 -CFJ plan-4 C9 0.020 -CFJ plan-4 H13 0.020 -CFJ plan-4 N8 0.020 -CFJ plan-5 C11 0.020 -CFJ plan-5 C9 0.020 -CFJ plan-5 N8 0.020 -CFJ plan-5 O10 0.020 -CFJ plan-6 C15 0.020 -CFJ plan-6 C18 0.020 -CFJ plan-6 H19 0.020 -CFJ plan-6 N17 0.020 +CFJ plan-1 C2 0.020 +CFJ plan-1 C27 0.020 +CFJ plan-1 C28 0.020 +CFJ plan-1 C29 0.020 +CFJ plan-1 C32 0.020 +CFJ plan-1 C34 0.020 +CFJ plan-1 C4 0.020 +CFJ plan-1 C5 0.020 +CFJ plan-1 N3 0.020 +CFJ plan-1 N31 0.020 +CFJ plan-1 O30 0.020 +CFJ plan-1 O35 0.020 +CFJ plan-2 C18 0.020 +CFJ plan-2 C19 0.020 +CFJ plan-2 C20 0.020 +CFJ plan-2 C21 0.020 +CFJ plan-2 C22 0.020 +CFJ plan-2 C24 0.020 +CFJ plan-2 C26 0.020 +CFJ plan-2 CL 0.020 +CFJ plan-2 H20 0.020 +CFJ plan-2 H6 0.020 +CFJ plan-2 H7 0.020 +CFJ plan-2 N17 0.020 +CFJ plan-3 C27 0.020 +CFJ plan-3 C28 0.020 +CFJ plan-3 C29 0.020 +CFJ plan-3 C4 0.020 +CFJ plan-3 C5 0.020 +CFJ plan-3 C6 0.020 +CFJ plan-3 C7 0.020 +CFJ plan-3 H1 0.020 +CFJ plan-3 H2 0.020 +CFJ plan-3 H21 0.020 +CFJ plan-3 N3 0.020 +CFJ plan-3 N8 0.020 +CFJ plan-4 C14 0.020 +CFJ plan-4 C15 0.020 +CFJ plan-4 N17 0.020 +CFJ plan-4 O16 0.020 +CFJ plan-5 C7 0.020 +CFJ plan-5 C9 0.020 +CFJ plan-5 H13 0.020 +CFJ plan-5 N8 0.020 +CFJ plan-6 C11 0.020 +CFJ plan-6 C9 0.020 +CFJ plan-6 N8 0.020 +CFJ plan-6 O10 0.020 +CFJ plan-7 C15 0.020 +CFJ plan-7 C18 0.020 +CFJ plan-7 H19 0.020 +CFJ plan-7 N17 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CFJ ring-1 N3 YES +CFJ ring-1 C4 YES +CFJ ring-1 C28 YES +CFJ ring-1 C29 YES +CFJ ring-1 N31 YES +CFJ ring-1 C34 YES +CFJ ring-2 C20 YES +CFJ ring-2 C21 YES +CFJ ring-2 C24 YES +CFJ ring-2 C26 YES +CFJ ring-2 C18 YES +CFJ ring-2 C19 YES +CFJ ring-3 C4 YES +CFJ ring-3 C5 YES +CFJ ring-3 C6 YES +CFJ ring-3 C7 YES +CFJ ring-3 C28 YES +CFJ ring-3 C27 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -CFJ SMILES ACDLabs 12.01 N1(C(N(C(c3c1ccc(NC(=O)CC(C)CC(=O)Nc2cc(c(cc2)C#N)Cl)c3)=O)CC)=O)CC -CFJ InChI InChI 1.03 InChI=1S/C25H26ClN5O4/c1-4-30-21-9-8-17(12-19(21)24(34)31(5-2)25(30)35)28-22(32)10-15(3)11-23(33)29-18-7-6-16(14-27)20(26)13-18/h6-9,12-13,15H,4-5,10-11H2,1-3H3,(H,28,32)(H,29,33)/t15-/m0/s1 -CFJ InChIKey InChI 1.03 BOZDOTVXHRNQKE-HNNXBMFYSA-N -CFJ SMILES_CANONICAL CACTVS 3.385 CCN1C(=O)N(CC)c2ccc(NC(=O)C[C@H](C)CC(=O)Nc3ccc(C#N)c(Cl)c3)cc2C1=O -CFJ SMILES CACTVS 3.385 CCN1C(=O)N(CC)c2ccc(NC(=O)C[CH](C)CC(=O)Nc3ccc(C#N)c(Cl)c3)cc2C1=O -CFJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CCN1c2ccc(cc2C(=O)N(C1=O)CC)NC(=O)C[C@H](C)CC(=O)Nc3ccc(c(c3)Cl)C#N -CFJ SMILES "OpenEye OEToolkits" 2.0.6 CCN1c2ccc(cc2C(=O)N(C1=O)CC)NC(=O)CC(C)CC(=O)Nc3ccc(c(c3)Cl)C#N +CFJ SMILES ACDLabs 12.01 "N1(C(N(C(c3c1ccc(NC(=O)CC(C)CC(=O)Nc2cc(c(cc2)C#N)Cl)c3)=O)CC)=O)CC" +CFJ InChI InChI 1.03 "InChI=1S/C25H26ClN5O4/c1-4-30-21-9-8-17(12-19(21)24(34)31(5-2)25(30)35)28-22(32)10-15(3)11-23(33)29-18-7-6-16(14-27)20(26)13-18/h6-9,12-13,15H,4-5,10-11H2,1-3H3,(H,28,32)(H,29,33)/t15-/m0/s1" +CFJ InChIKey InChI 1.03 BOZDOTVXHRNQKE-HNNXBMFYSA-N +CFJ SMILES_CANONICAL CACTVS 3.385 "CCN1C(=O)N(CC)c2ccc(NC(=O)C[C@H](C)CC(=O)Nc3ccc(C#N)c(Cl)c3)cc2C1=O" +CFJ SMILES CACTVS 3.385 "CCN1C(=O)N(CC)c2ccc(NC(=O)C[CH](C)CC(=O)Nc3ccc(C#N)c(Cl)c3)cc2C1=O" +CFJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN1c2ccc(cc2C(=O)N(C1=O)CC)NC(=O)C[C@H](C)CC(=O)Nc3ccc(c(c3)Cl)C#N" +CFJ SMILES "OpenEye OEToolkits" 2.0.6 "CCN1c2ccc(cc2C(=O)N(C1=O)CC)NC(=O)CC(C)CC(=O)Nc3ccc(c(c3)Cl)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CFJ acedrg 243 "dictionary generator" -CFJ acedrg_database 11 "data source" -CFJ rdkit 2017.03.2 "Chemoinformatics tool" -CFJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CFJ acedrg 326 "dictionary generator" +CFJ acedrg_database 12 "data source" +CFJ rdkit 2023.03.3 "Chemoinformatics tool" +CFJ servalcat 0.4.120 'optimization tool' diff --git a/c/CHR.cif b/c/CHR.cif index 0c7655f7f..91ec783cf 100644 --- a/c/CHR.cif +++ b/c/CHR.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,197 +7,285 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CHR CHR NEOCARZINOSTATIN-CHROMOPHORE NON-POLYMER 81 48 . -# +CHR CHR NEOCARZINOSTATIN-CHROMOPHORE NON-POLYMER 81 48 . + data_comp_CHR -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CHR C1 C CR5 0 59.810 -6.023 11.350 -CHR C2 C CSP 0 61.005 -5.599 12.015 -CHR C3 C CSP 0 62.451 -5.183 11.763 -CHR C4 C CT 0 63.759 -5.854 12.099 -CHR O2 O O2 0 64.562 -6.420 10.903 -CHR C5 C CH1 0 64.001 -7.388 11.964 -CHR C6 C CSP 0 62.908 -8.238 11.501 -CHR C7 C CSP 0 61.818 -8.426 10.599 -CHR C8 C C1 0 60.429 -8.351 10.268 -CHR C9 C CR5 0 59.556 -7.202 10.630 -CHR C10 C CH1 0 58.115 -7.253 10.178 -CHR O1 O O2 0 57.469 -8.342 10.824 -CHR C11 C CH1 0 57.519 -5.912 10.580 -CHR O6 O O2 0 57.065 -5.144 9.428 -CHR C12 C CR15 0 58.652 -5.218 11.286 -CHR C13 C CH1 0 56.334 -8.893 10.201 -CHR O3 O O2 0 56.719 -9.768 9.132 -CHR C14 C CH1 0 55.503 -9.611 11.257 -CHR N1 N NT1 0 55.205 -8.764 12.423 -CHR C19 C CH3 0 54.151 -7.797 12.214 -CHR C15 C CH1 0 56.181 -10.911 11.706 -CHR O4 O OH1 0 55.317 -11.622 12.585 -CHR C16 C CH1 0 56.572 -11.769 10.507 -CHR O5 O OH1 0 55.396 -12.222 9.839 -CHR C17 C CH1 0 57.436 -10.956 9.548 -CHR C18 C CH3 0 57.799 -11.706 8.288 -CHR C20 C C 0 56.457 -3.960 9.630 -CHR O7 O O 0 55.990 -3.590 10.692 -CHR C21 C CR6 0 56.400 -3.145 8.371 -CHR C22 C CR6 0 55.157 -2.883 7.796 -CHR O9 O OH1 0 53.994 -3.353 8.361 -CHR C23 C CR16 0 55.052 -2.123 6.611 -CHR C24 C CR16 0 56.166 -1.630 6.004 -CHR C25 C CR66 0 57.471 -1.855 6.528 -CHR C26 C CR66 0 57.601 -2.625 7.733 -CHR C27 C CR16 0 58.909 -2.850 8.260 -CHR C28 C CR6 0 60.018 -2.343 7.629 -CHR O8 O O2 0 61.273 -2.556 8.128 -CHR C31 C CH3 0 61.830 -3.858 7.974 -CHR C29 C CR16 0 59.912 -1.585 6.447 -CHR C30 C CR6 0 58.693 -1.325 5.879 -CHR C32 C CH3 0 58.621 -0.510 4.614 -CHR C33 C CH1 0 64.441 -4.980 13.120 -CHR O10 O O2 0 65.831 -5.441 13.243 -CHR C34 C CR5 0 66.035 -5.937 14.474 -CHR O11 O O 0 67.079 -6.376 14.856 -CHR O12 O O2 0 64.921 -5.879 15.223 -CHR C35 C CH2 0 63.901 -5.114 14.535 -CHR H5 H H 0 64.656 -7.893 12.483 -CHR H8 H H 0 60.044 -9.077 9.781 -CHR H10 H H 0 58.061 -7.355 9.184 -CHR H11 H H 0 56.762 -6.065 11.200 -CHR H12 H H 0 58.597 -4.351 11.653 -CHR H13 H H 0 55.787 -8.160 9.824 -CHR H14 H H 0 54.646 -9.862 10.834 -CHR HN1 H H 0 55.975 -8.348 12.680 -CHR H191 H H 0 54.404 -7.186 11.494 -CHR H192 H H 0 54.009 -7.288 13.036 -CHR H193 H H 0 53.325 -8.260 11.973 -CHR H15 H H 0 57.006 -10.667 12.199 -CHR HO4 H H 0 54.625 -11.846 12.162 -CHR H16 H H 0 57.091 -12.553 10.818 -CHR HO5 H H 0 55.179 -12.982 10.127 -CHR H17 H H 0 58.267 -10.691 10.013 -CHR H181 H H 0 58.099 -12.600 8.518 -CHR H182 H H 0 58.511 -11.235 7.824 -CHR H183 H H 0 57.021 -11.765 7.710 -CHR HO9 H H 0 53.325 -3.565 7.854 -CHR H23 H H 0 54.203 -1.957 6.239 -CHR H24 H H 0 56.065 -1.131 5.221 -CHR H27 H H 0 59.018 -3.353 9.049 -CHR H311 H H 0 61.877 -4.081 7.030 -CHR H312 H H 0 61.270 -4.506 8.432 -CHR H313 H H 0 62.723 -3.874 8.355 -CHR H29 H H 0 60.670 -1.258 6.047 -CHR H321 H H 0 59.515 -0.364 4.256 -CHR H322 H H 0 58.210 0.352 4.802 -CHR H323 H H 0 58.087 -0.980 3.950 -CHR H33 H H 0 64.408 -4.032 12.827 -CHR H351 H H 0 63.040 -5.590 14.552 -CHR H352 H H 0 63.787 -4.233 14.953 +CHR C1 C1 C CR5 0 60.272 -6.407 11.075 +CHR C2 C2 C CSP 0 61.643 -6.376 11.459 +CHR C3 C3 C CSP 0 62.825 -6.622 11.585 +CHR C4 C4 C CT 0 64.127 -7.244 11.470 +CHR O2 O2 O O2 0 64.649 -7.320 10.115 +CHR C5 C5 C CH1 0 64.121 -8.544 10.692 +CHR C6 C6 C CSP 0 62.842 -8.990 10.203 +CHR C7 C7 C CSP 0 61.674 -9.028 9.951 +CHR C8 C8 C C1 0 60.286 -8.718 9.838 +CHR C9 C9 C CR5 0 59.673 -7.468 10.374 +CHR C10 C10 C CH1 0 58.196 -7.187 10.243 +CHR O1 O1 O O2 0 57.427 -8.015 11.135 +CHR C11 C11 C CH1 0 58.035 -5.685 10.597 +CHR O6 O6 O O 0 57.918 -4.738 9.479 +CHR C12 C12 C CR15 0 59.325 -5.379 11.326 +CHR C13 C13 C CH1 0 56.133 -8.458 10.779 +CHR O3 O3 O O2 0 56.246 -9.484 9.780 +CHR C14 C14 C CH1 0 55.354 -8.965 12.008 +CHR N1 N1 N N31 0 55.358 -8.052 13.166 +CHR C19 C19 C CH3 0 54.417 -6.919 13.128 +CHR C15 C15 C CH1 0 55.855 -10.350 12.456 +CHR O4 O4 O OH1 0 54.979 -10.820 13.486 +CHR C16 C16 C CH1 0 55.930 -11.361 11.294 +CHR O5 O5 O OH1 0 54.588 -11.677 10.908 +CHR C17 C17 C CH1 0 56.782 -10.774 10.159 +CHR C18 C18 C CH3 0 56.842 -11.605 8.896 +CHR C20 C20 C C 0 56.847 -4.777 8.648 +CHR O7 O7 O O 0 55.963 -5.595 8.741 +CHR C21 C21 C CR6 0 56.827 -3.748 7.538 +CHR C22 C22 C CR6 0 55.841 -4.022 6.580 +CHR O9 O9 O OH1 0 55.022 -5.111 6.669 +CHR C23 C23 C CR16 0 55.683 -3.187 5.455 +CHR C24 C24 C CR16 0 56.468 -2.100 5.288 +CHR C25 C25 C CR66 0 57.479 -1.748 6.224 +CHR C26 C26 C CR66 0 57.670 -2.588 7.360 +CHR C27 C27 C CR16 0 58.679 -2.225 8.299 +CHR C28 C28 C CR6 0 59.464 -1.110 8.121 +CHR O8 O8 O O 0 60.476 -0.585 8.887 +CHR C31 C31 C CH3 0 60.851 -1.182 10.134 +CHR C29 C29 C CR16 0 59.280 -0.299 6.998 +CHR C30 C30 C CR6 0 58.323 -0.564 6.046 +CHR C32 C32 C CH3 0 58.217 0.384 4.874 +CHR C33 C33 C CH1 0 65.117 -6.726 12.484 +CHR O10 O10 O O 0 66.461 -7.165 12.113 +CHR C34 C34 C CR5 0 66.778 -8.255 12.832 +CHR O11 O11 O O 0 67.746 -8.934 12.640 +CHR O12 O12 O O 0 65.855 -8.498 13.763 +CHR C35 C35 C CH2 0 65.025 -7.321 13.889 +CHR H5 H5 H H 0 64.760 -9.233 10.973 +CHR H8 H8 H H 0 59.721 -9.341 9.396 +CHR H10 H10 H H 0 57.872 -7.352 9.321 +CHR H11 H11 H H 0 57.206 -5.566 11.122 +CHR H12 H12 H H 0 59.487 -4.588 11.814 +CHR H13 H13 H H 0 55.627 -7.710 10.385 +CHR H14 H14 H H 0 54.385 -9.092 11.718 +CHR HN1 HN1 H H 0 56.204 -7.775 13.366 +CHR H191 H191 H H 0 54.461 -6.440 13.969 +CHR H192 H192 H H 0 53.515 -7.245 12.994 +CHR H193 H193 H H 0 54.654 -6.318 12.407 +CHR H15 H15 H H 0 56.767 -10.245 12.847 +CHR HO4 HO4 H H 0 55.280 -11.530 13.827 +CHR H16 H16 H H 0 56.360 -12.196 11.621 +CHR HO5 HO5 H H 0 54.534 -12.336 10.389 +CHR H17 H17 H H 0 57.707 -10.653 10.487 +CHR H181 H181 H H 0 57.220 -12.478 9.097 +CHR H182 H182 H H 0 57.401 -11.155 8.241 +CHR H183 H183 H H 0 55.946 -11.715 8.534 +CHR HO9 HO9 H H 0 54.459 -5.193 6.024 +CHR H23 H23 H H 0 55.021 -3.385 4.814 +CHR H24 H24 H H 0 56.323 -1.564 4.535 +CHR H27 H27 H H 0 58.810 -2.754 9.053 +CHR H311 H311 H H 0 60.086 -1.191 10.732 +CHR H312 H312 H H 0 61.569 -0.667 10.535 +CHR H313 H313 H H 0 61.153 -2.092 9.979 +CHR H29 H29 H H 0 59.826 0.461 6.894 +CHR H321 H321 H H 0 58.630 1.237 5.088 +CHR H322 H322 H H 0 57.286 0.546 4.657 +CHR H323 H323 H H 0 58.664 0.002 4.102 +CHR H33 H33 H H 0 65.043 -5.740 12.488 +CHR H351 H351 H H 0 64.119 -7.520 14.209 +CHR H352 H352 H H 0 65.470 -6.708 14.514 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CHR C1 C[5](C[5]C[5]C)(C[5]C[5]H)(CC){2|H<1>,2|O<2>} +CHR C2 C(C[5]C[5]2)(CC[3]) +CHR C3 C(C[3]C[3]C[5]O[3])(CC[5]) +CHR C4 C[3](C[5]C[5]O[5]H)(C[3]O[3]CH)(O[3]C[3])(CC){1|C<3>,1|O<2>,2|H<1>} +CHR O2 O[3](C[3]C[3]C[5]C)(C[3]C[3]CH){1|C<4>,1|H<1>,1|O<2>} +CHR C5 C[3](C[3]C[5]O[3]C)(O[3]C[3])(CC)(H){1|C<4>,1|H<1>,1|O<2>} +CHR C6 C(C[3]C[3]O[3]H)(CC) +CHR C7 C(CC[5]H)(CC[3]) +CHR C8 C(C[5]C[5]2)(CC)(H) +CHR C9 C[5](C[5]C[5]HO)(C[5]C[5]C)(CCH){1|O<2>,2|H<1>} +CHR C10 C[5](C[5]C[5]HO)(C[5]C[5]C)(OC[6])(H){1|C<2>,1|H<1>} +CHR O1 O(C[6]C[6]O[6]H)(C[5]C[5]2H) +CHR C11 C[5](C[5]C[5]HO)(C[5]C[5]H)(OC)(H){1|C<2>,1|C<3>} +CHR O6 O(C[5]C[5]2H)(CC[6a]O) +CHR C12 C[5](C[5]C[5]HO)(C[5]C[5]C)(H){1|C<3>,1|H<1>,1|O<2>} +CHR C13 C[6](C[6]C[6]HN)(O[6]C[6])(OC[5])(H){1|O<2>,2|C<4>,2|H<1>} +CHR O3 O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|N<3>,1|O<2>,2|H<1>} +CHR C14 C[6](C[6]C[6]HO)(C[6]O[6]HO)(NCH)(H){1|C<4>,1|H<1>,1|O<2>} +CHR N1 N(C[6]C[6]2H)(CH3)(H) +CHR C19 C(NC[6]H)(H)3 +CHR C15 C[6](C[6]C[6]HN)(C[6]C[6]HO)(OH)(H){1|C<4>,2|H<1>,2|O<2>} +CHR O4 O(C[6]C[6]2H)(H) +CHR C16 C[6](C[6]C[6]HO)(C[6]O[6]CH)(OH)(H){1|C<4>,1|H<1>,1|N<3>} +CHR O5 O(C[6]C[6]2H)(H) +CHR C17 C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H){1|C<4>,2|H<1>,2|O<2>} +CHR C18 C(C[6]C[6]O[6]H)(H)3 +CHR C20 C(C[6a]C[6a,6a]C[6a])(OC[5])(O) +CHR O7 O(CC[6a]O) +CHR C21 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(COO){2|H<1>,3|C<3>} +CHR C22 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(OH){1|H<1>,2|C<3>} +CHR O9 O(C[6a]C[6a]2)(H) +CHR C23 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(H){3|C<3>} +CHR C24 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|O<2>,3|C<3>} +CHR C25 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){3|C<3>,3|H<1>} +CHR C26 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>,2|O<2>} +CHR C27 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(H){1|H<1>,4|C<3>} +CHR C28 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(OC){1|C<4>,2|C<3>} +CHR O8 O(C[6a]C[6a]2)(CH3) +CHR C31 C(OC[6a])(H)3 +CHR C29 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +CHR C30 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CH3){1|H<1>,1|O<2>,3|C<3>} +CHR C32 C(C[6a]C[6a,6a]C[6a])(H)3 +CHR C33 C[5](C[3]C[3]O[3]C)(C[5]O[5]HH)(O[5]C[5])(H){1|C<2>,1|H<1>,1|O<1>} +CHR O10 O[5](C[5]C[3]C[5]H)(C[5]O[5]O){1|C<2>,1|C<4>,1|O<2>,2|H<1>} +CHR C34 C[5](O[5]C[5])2(O){1|C<4>,3|H<1>} +CHR O11 O(C[5]O[5]2) +CHR O12 O[5](C[5]C[5]HH)(C[5]O[5]O){1|C<4>,1|H<1>} +CHR C35 C[5](C[5]C[3]O[5]H)(O[5]C[5])(H)2{1|C<2>,1|C<4>,1|O<1>,1|O<2>} +CHR H5 H(C[3]C[3]O[3]C) +CHR H8 H(CC[5]C) +CHR H10 H(C[5]C[5]2O) +CHR H11 H(C[5]C[5]2O) +CHR H12 H(C[5]C[5]2) +CHR H13 H(C[6]C[6]O[6]O) +CHR H14 H(C[6]C[6]2N) +CHR HN1 H(NC[6]C) +CHR H191 H(CHHN) +CHR H192 H(CHHN) +CHR H193 H(CHHN) +CHR H15 H(C[6]C[6]2O) +CHR HO4 H(OC[6]) +CHR H16 H(C[6]C[6]2O) +CHR HO5 H(OC[6]) +CHR H17 H(C[6]C[6]O[6]C) +CHR H181 H(CC[6]HH) +CHR H182 H(CC[6]HH) +CHR H183 H(CC[6]HH) +CHR HO9 H(OC[6a]) +CHR H23 H(C[6a]C[6a]2) +CHR H24 H(C[6a]C[6a,6a]C[6a]) +CHR H27 H(C[6a]C[6a,6a]C[6a]) +CHR H311 H(CHHO) +CHR H312 H(CHHO) +CHR H313 H(CHHO) +CHR H29 H(C[6a]C[6a]2) +CHR H321 H(CC[6a]HH) +CHR H322 H(CC[6a]HH) +CHR H323 H(CC[6a]HH) +CHR H33 H(C[5]C[3]C[5]O[5]) +CHR H351 H(C[5]C[5]O[5]H) +CHR H352 H(C[5]C[5]O[5]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CHR C1 C2 SINGLE n 1.419 0.0139 1.419 0.0139 -CHR C1 C9 SINGLE n 1.371 0.0200 1.371 0.0200 -CHR C1 C12 DOUBLE n 1.408 0.0200 1.408 0.0200 -CHR C2 C3 TRIPLE n 1.199 0.0200 1.199 0.0200 -CHR C3 C4 SINGLE n 1.450 0.0100 1.450 0.0100 -CHR C4 O2 SINGLE n 1.445 0.0133 1.445 0.0133 -CHR C4 C5 SINGLE n 1.474 0.0200 1.474 0.0200 -CHR C4 C33 SINGLE n 1.493 0.0100 1.493 0.0100 -CHR O2 C5 SINGLE n 1.445 0.0133 1.445 0.0133 -CHR C5 C6 SINGLE n 1.450 0.0100 1.450 0.0100 -CHR C6 C7 TRIPLE n 1.217 0.0200 1.217 0.0200 -CHR C7 C8 SINGLE n 1.426 0.0200 1.426 0.0200 -CHR C8 C9 DOUBLE n 1.463 0.0200 1.463 0.0200 -CHR C9 C10 SINGLE n 1.509 0.0133 1.509 0.0133 -CHR C10 O1 SINGLE n 1.419 0.0141 1.419 0.0141 -CHR C10 C11 SINGLE n 1.523 0.0176 1.523 0.0176 -CHR O1 C13 SINGLE n 1.403 0.0143 1.403 0.0143 -CHR C11 O6 SINGLE n 1.445 0.0200 1.445 0.0200 -CHR C11 C12 SINGLE n 1.504 0.0173 1.504 0.0173 -CHR O6 C20 SINGLE n 1.342 0.0106 1.342 0.0106 -CHR C13 O3 SINGLE n 1.422 0.0172 1.422 0.0172 -CHR C13 C14 SINGLE n 1.512 0.0200 1.512 0.0200 -CHR O3 C17 SINGLE n 1.444 0.0117 1.444 0.0117 -CHR C14 N1 SINGLE n 1.468 0.0132 1.468 0.0132 -CHR C14 C15 SINGLE n 1.532 0.0100 1.532 0.0100 -CHR N1 C19 SINGLE n 1.444 0.0128 1.444 0.0128 -CHR C15 O4 SINGLE n 1.421 0.0106 1.421 0.0106 -CHR C15 C16 SINGLE n 1.523 0.0100 1.523 0.0100 -CHR C16 O5 SINGLE n 1.425 0.0100 1.425 0.0100 -CHR C16 C17 SINGLE n 1.524 0.0101 1.524 0.0101 -CHR C17 C18 SINGLE n 1.510 0.0100 1.510 0.0100 -CHR C20 O7 DOUBLE n 1.214 0.0172 1.214 0.0172 -CHR C20 C21 SINGLE n 1.498 0.0100 1.498 0.0100 -CHR C21 C22 DOUBLE y 1.388 0.0110 1.388 0.0110 -CHR C21 C26 SINGLE y 1.440 0.0136 1.440 0.0136 -CHR C22 O9 SINGLE n 1.374 0.0155 1.374 0.0155 -CHR C22 C23 SINGLE y 1.409 0.0100 1.409 0.0100 -CHR C23 C24 DOUBLE y 1.358 0.0102 1.358 0.0102 -CHR C24 C25 SINGLE y 1.419 0.0100 1.419 0.0100 -CHR C25 C26 DOUBLE y 1.429 0.0100 1.429 0.0100 -CHR C25 C30 SINGLE y 1.459 0.0200 1.459 0.0200 -CHR C26 C27 SINGLE y 1.421 0.0100 1.421 0.0100 -CHR C27 C28 DOUBLE y 1.370 0.0100 1.370 0.0100 -CHR C28 O8 SINGLE n 1.366 0.0100 1.366 0.0100 -CHR C28 C29 SINGLE y 1.405 0.0100 1.405 0.0100 -CHR O8 C31 SINGLE n 1.424 0.0117 1.424 0.0117 -CHR C29 C30 DOUBLE y 1.357 0.0171 1.357 0.0171 -CHR C30 C32 SINGLE n 1.502 0.0139 1.502 0.0139 -CHR C33 O10 SINGLE n 1.461 0.0100 1.461 0.0100 -CHR C33 C35 SINGLE n 1.519 0.0150 1.519 0.0150 -CHR O10 C34 SINGLE n 1.338 0.0100 1.338 0.0100 -CHR C34 O11 DOUBLE n 1.193 0.0100 1.193 0.0100 -CHR C34 O12 SINGLE n 1.338 0.0100 1.338 0.0100 -CHR O12 C35 SINGLE n 1.446 0.0111 1.446 0.0111 -CHR C5 H5 SINGLE n 1.089 0.0100 0.981 0.0200 -CHR C8 H8 SINGLE n 1.082 0.0130 0.949 0.0165 -CHR C10 H10 SINGLE n 1.089 0.0100 1.000 0.0100 -CHR C11 H11 SINGLE n 1.089 0.0100 0.989 0.0175 -CHR C12 H12 SINGLE n 1.082 0.0130 0.943 0.0200 -CHR C13 H13 SINGLE n 1.089 0.0100 0.989 0.0183 -CHR C14 H14 SINGLE n 1.089 0.0100 0.988 0.0199 -CHR N1 HN1 SINGLE n 1.036 0.0160 0.911 0.0200 -CHR C19 H191 SINGLE n 1.089 0.0100 0.977 0.0113 -CHR C19 H192 SINGLE n 1.089 0.0100 0.977 0.0113 -CHR C19 H193 SINGLE n 1.089 0.0100 0.977 0.0113 -CHR C15 H15 SINGLE n 1.089 0.0100 0.992 0.0104 -CHR O4 HO4 SINGLE n 0.970 0.0120 0.841 0.0200 -CHR C16 H16 SINGLE n 1.089 0.0100 0.991 0.0105 -CHR O5 HO5 SINGLE n 0.970 0.0120 0.841 0.0200 -CHR C17 H17 SINGLE n 1.089 0.0100 0.989 0.0117 -CHR C18 H181 SINGLE n 1.089 0.0100 0.971 0.0171 -CHR C18 H182 SINGLE n 1.089 0.0100 0.971 0.0171 -CHR C18 H183 SINGLE n 1.089 0.0100 0.971 0.0171 -CHR O9 HO9 SINGLE n 0.966 0.0059 0.861 0.0200 -CHR C23 H23 SINGLE n 1.082 0.0130 0.942 0.0138 -CHR C24 H24 SINGLE n 1.082 0.0130 0.935 0.0100 -CHR C27 H27 SINGLE n 1.082 0.0130 0.942 0.0127 -CHR C31 H311 SINGLE n 1.089 0.0100 0.971 0.0157 -CHR C31 H312 SINGLE n 1.089 0.0100 0.971 0.0157 -CHR C31 H313 SINGLE n 1.089 0.0100 0.971 0.0157 -CHR C29 H29 SINGLE n 1.082 0.0130 0.918 0.0200 -CHR C32 H321 SINGLE n 1.089 0.0100 0.973 0.0200 -CHR C32 H322 SINGLE n 1.089 0.0100 0.973 0.0200 -CHR C32 H323 SINGLE n 1.089 0.0100 0.973 0.0200 -CHR C33 H33 SINGLE n 1.089 0.0100 0.988 0.0200 -CHR C35 H351 SINGLE n 1.089 0.0100 0.981 0.0168 -CHR C35 H352 SINGLE n 1.089 0.0100 0.981 0.0168 +CHR C1 C2 SINGLE n 1.420 0.0100 1.420 0.0100 +CHR C1 C9 SINGLE n 1.370 0.0200 1.370 0.0200 +CHR C1 C12 DOUBLE n 1.407 0.0200 1.407 0.0200 +CHR C2 C3 TRIPLE n 1.197 0.0200 1.197 0.0200 +CHR C3 C4 SINGLE n 1.442 0.0100 1.442 0.0100 +CHR C4 O2 SINGLE n 1.446 0.0146 1.446 0.0146 +CHR C4 C5 SINGLE n 1.500 0.0200 1.500 0.0200 +CHR C4 C33 SINGLE n 1.497 0.0100 1.497 0.0100 +CHR O2 C5 SINGLE n 1.446 0.0146 1.446 0.0146 +CHR C5 C6 SINGLE n 1.440 0.0101 1.440 0.0101 +CHR C6 C7 TRIPLE n 1.196 0.0100 1.196 0.0100 +CHR C7 C8 SINGLE n 1.426 0.0100 1.426 0.0100 +CHR C8 C9 DOUBLE n 1.462 0.0200 1.462 0.0200 +CHR C9 C10 SINGLE n 1.507 0.0127 1.507 0.0127 +CHR C10 O1 SINGLE n 1.422 0.0148 1.422 0.0148 +CHR C10 C11 SINGLE n 1.545 0.0163 1.545 0.0163 +CHR O1 C13 SINGLE n 1.399 0.0109 1.399 0.0109 +CHR C11 O6 SINGLE n 1.453 0.0151 1.453 0.0151 +CHR C11 C12 SINGLE n 1.509 0.0180 1.509 0.0180 +CHR O6 C20 SINGLE n 1.346 0.0100 1.346 0.0100 +CHR C13 O3 SINGLE n 1.425 0.0105 1.425 0.0105 +CHR C13 C14 SINGLE n 1.520 0.0126 1.520 0.0126 +CHR O3 C17 SINGLE n 1.438 0.0114 1.438 0.0114 +CHR C14 N1 SINGLE n 1.463 0.0100 1.463 0.0100 +CHR C14 C15 SINGLE n 1.529 0.0100 1.529 0.0100 +CHR N1 C19 SINGLE n 1.453 0.0160 1.453 0.0160 +CHR C15 O4 SINGLE n 1.428 0.0105 1.428 0.0105 +CHR C15 C16 SINGLE n 1.520 0.0137 1.520 0.0137 +CHR C16 O5 SINGLE n 1.426 0.0100 1.426 0.0100 +CHR C16 C17 SINGLE n 1.524 0.0100 1.524 0.0100 +CHR C17 C18 SINGLE n 1.509 0.0100 1.509 0.0100 +CHR C20 O7 DOUBLE n 1.204 0.0104 1.204 0.0104 +CHR C20 C21 SINGLE n 1.493 0.0123 1.493 0.0123 +CHR C21 C22 DOUBLE y 1.395 0.0110 1.395 0.0110 +CHR C21 C26 SINGLE y 1.425 0.0120 1.425 0.0120 +CHR C22 O9 SINGLE n 1.348 0.0200 1.348 0.0200 +CHR C22 C23 SINGLE y 1.411 0.0106 1.411 0.0106 +CHR C23 C24 DOUBLE y 1.358 0.0112 1.358 0.0112 +CHR C24 C25 SINGLE y 1.419 0.0100 1.419 0.0100 +CHR C25 C26 DOUBLE y 1.418 0.0100 1.418 0.0100 +CHR C25 C30 SINGLE y 1.437 0.0200 1.437 0.0200 +CHR C26 C27 SINGLE y 1.420 0.0100 1.420 0.0100 +CHR C27 C28 DOUBLE y 1.372 0.0100 1.372 0.0100 +CHR C28 O8 SINGLE n 1.365 0.0100 1.365 0.0100 +CHR C28 C29 SINGLE y 1.401 0.0100 1.401 0.0100 +CHR O8 C31 SINGLE n 1.424 0.0142 1.424 0.0142 +CHR C29 C30 DOUBLE y 1.376 0.0100 1.376 0.0100 +CHR C30 C32 SINGLE n 1.501 0.0141 1.501 0.0141 +CHR C33 O10 SINGLE n 1.458 0.0100 1.458 0.0100 +CHR C33 C35 SINGLE n 1.531 0.0114 1.531 0.0114 +CHR O10 C34 SINGLE n 1.339 0.0100 1.339 0.0100 +CHR C34 O11 DOUBLE n 1.197 0.0100 1.197 0.0100 +CHR C34 O12 SINGLE n 1.329 0.0118 1.329 0.0118 +CHR O12 C35 SINGLE n 1.446 0.0107 1.446 0.0107 +CHR C5 H5 SINGLE n 1.092 0.0100 0.981 0.0200 +CHR C8 H8 SINGLE n 1.085 0.0150 0.949 0.0200 +CHR C10 H10 SINGLE n 1.092 0.0100 0.990 0.0156 +CHR C11 H11 SINGLE n 1.092 0.0100 0.989 0.0167 +CHR C12 H12 SINGLE n 1.085 0.0150 0.944 0.0200 +CHR C13 H13 SINGLE n 1.092 0.0100 0.984 0.0170 +CHR C14 H14 SINGLE n 1.092 0.0100 1.017 0.0145 +CHR N1 HN1 SINGLE n 1.018 0.0520 0.902 0.0200 +CHR C19 H191 SINGLE n 1.092 0.0100 0.968 0.0100 +CHR C19 H192 SINGLE n 1.092 0.0100 0.968 0.0100 +CHR C19 H193 SINGLE n 1.092 0.0100 0.968 0.0100 +CHR C15 H15 SINGLE n 1.092 0.0100 0.996 0.0168 +CHR O4 HO4 SINGLE n 0.972 0.0180 0.840 0.0200 +CHR C16 H16 SINGLE n 1.092 0.0100 0.995 0.0100 +CHR O5 HO5 SINGLE n 0.972 0.0180 0.840 0.0200 +CHR C17 H17 SINGLE n 1.092 0.0100 0.988 0.0102 +CHR C18 H181 SINGLE n 1.092 0.0100 0.972 0.0143 +CHR C18 H182 SINGLE n 1.092 0.0100 0.972 0.0143 +CHR C18 H183 SINGLE n 1.092 0.0100 0.972 0.0143 +CHR O9 HO9 SINGLE n 0.966 0.0059 0.858 0.0200 +CHR C23 H23 SINGLE n 1.085 0.0150 0.942 0.0164 +CHR C24 H24 SINGLE n 1.085 0.0150 0.937 0.0100 +CHR C27 H27 SINGLE n 1.085 0.0150 0.942 0.0183 +CHR C31 H311 SINGLE n 1.092 0.0100 0.971 0.0159 +CHR C31 H312 SINGLE n 1.092 0.0100 0.971 0.0159 +CHR C31 H313 SINGLE n 1.092 0.0100 0.971 0.0159 +CHR C29 H29 SINGLE n 1.085 0.0150 0.942 0.0153 +CHR C32 H321 SINGLE n 1.092 0.0100 0.970 0.0185 +CHR C32 H322 SINGLE n 1.092 0.0100 0.970 0.0185 +CHR C32 H323 SINGLE n 1.092 0.0100 0.970 0.0185 +CHR C33 H33 SINGLE n 1.092 0.0100 0.988 0.0162 +CHR C35 H351 SINGLE n 1.092 0.0100 0.982 0.0183 +CHR C35 H352 SINGLE n 1.092 0.0100 0.982 0.0183 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -206,161 +293,162 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CHR C2 C1 C9 125.843 2.87 -CHR C2 C1 C12 125.843 2.87 -CHR C9 C1 C12 108.313 3.00 -CHR C1 C2 C3 176.657 2.60 -CHR C2 C3 C4 176.631 2.32 -CHR C3 C4 O2 109.471 3.00 -CHR C3 C4 C5 118.441 1.96 -CHR C3 C4 C33 109.471 3.00 -CHR O2 C4 C5 59.407 1.50 -CHR O2 C4 C33 118.452 1.91 -CHR C5 C4 C33 122.879 2.76 -CHR C4 O2 C5 61.189 1.50 -CHR C4 C5 O2 59.407 1.50 -CHR C4 C5 C6 118.441 1.96 -CHR C4 C5 H5 116.814 1.94 -CHR O2 C5 C6 109.471 3.00 -CHR O2 C5 H5 115.427 2.15 -CHR C6 C5 H5 114.348 1.50 -CHR C5 C6 C7 176.631 2.32 -CHR C6 C7 C8 174.770 2.63 -CHR C7 C8 C9 120.078 3.00 -CHR C7 C8 H8 119.758 1.50 -CHR C9 C8 H8 120.165 1.96 -CHR C1 C9 C8 125.320 3.00 -CHR C1 C9 C10 109.646 2.72 -CHR C8 C9 C10 125.034 3.00 -CHR C9 C10 O1 110.215 3.00 -CHR C9 C10 C11 104.009 1.83 -CHR C9 C10 H10 111.695 2.28 -CHR O1 C10 C11 112.281 2.01 -CHR O1 C10 H10 110.658 1.74 -CHR C11 C10 H10 109.653 1.50 -CHR C10 O1 C13 116.304 2.37 -CHR C10 C11 O6 113.187 2.09 -CHR C10 C11 C12 104.009 1.83 -CHR C10 C11 H11 109.653 1.50 -CHR O6 C11 C12 109.381 2.37 -CHR O6 C11 H11 110.162 1.87 -CHR C12 C11 H11 111.976 3.00 -CHR C11 O6 C20 116.816 1.50 -CHR C1 C12 C11 111.481 2.72 -CHR C1 C12 H12 124.092 2.85 -CHR C11 C12 H12 124.426 1.50 -CHR O1 C13 O3 110.394 2.23 -CHR O1 C13 C14 108.367 1.50 -CHR O1 C13 H13 109.322 1.50 -CHR O3 C13 C14 111.350 3.00 -CHR O3 C13 H13 109.272 1.61 -CHR C14 C13 H13 108.848 1.50 -CHR C13 O3 C17 113.097 1.50 -CHR C13 C14 N1 111.865 2.42 -CHR C13 C14 C15 111.124 1.57 -CHR C13 C14 H14 107.511 1.55 -CHR N1 C14 C15 110.827 2.19 -CHR N1 C14 H14 108.110 1.50 -CHR C15 C14 H14 107.579 2.24 -CHR C14 N1 C19 114.006 1.50 -CHR C14 N1 HN1 107.785 2.86 -CHR C19 N1 HN1 110.410 2.59 -CHR N1 C19 H191 109.483 1.50 -CHR N1 C19 H192 109.483 1.50 -CHR N1 C19 H193 109.483 1.50 -CHR H191 C19 H192 109.459 1.50 -CHR H191 C19 H193 109.459 1.50 -CHR H192 C19 H193 109.459 1.50 -CHR C14 C15 O4 109.400 2.63 -CHR C14 C15 C16 110.882 1.54 -CHR C14 C15 H15 108.177 2.01 -CHR O4 C15 C16 110.984 1.55 -CHR O4 C15 H15 108.954 1.50 -CHR C16 C15 H15 108.714 1.50 -CHR C15 O4 HO4 108.064 2.53 -CHR C15 C16 O5 109.301 2.14 -CHR C15 C16 C17 110.072 1.92 -CHR C15 C16 H16 109.514 1.50 -CHR O5 C16 C17 109.789 1.62 -CHR O5 C16 H16 109.194 1.50 -CHR C17 C16 H16 108.901 1.50 -CHR C16 O5 HO5 109.564 3.00 -CHR O3 C17 C16 109.213 1.50 -CHR O3 C17 C18 106.787 1.50 -CHR O3 C17 H17 109.141 1.50 -CHR C16 C17 C18 113.299 1.50 -CHR C16 C17 H17 108.992 1.50 -CHR C18 C17 H17 109.193 1.50 -CHR C17 C18 H181 109.468 1.50 -CHR C17 C18 H182 109.468 1.50 -CHR C17 C18 H183 109.468 1.50 -CHR H181 C18 H182 109.383 1.59 -CHR H181 C18 H183 109.383 1.59 -CHR H182 C18 H183 109.383 1.59 -CHR O6 C20 O7 123.917 1.50 -CHR O6 C20 C21 111.993 1.50 -CHR O7 C20 C21 124.090 1.86 -CHR C20 C21 C22 119.729 1.72 -CHR C20 C21 C26 120.670 1.95 -CHR C22 C21 C26 119.601 1.50 -CHR C21 C22 O9 119.572 3.00 -CHR C21 C22 C23 120.856 1.50 -CHR O9 C22 C23 119.572 3.00 -CHR C22 O9 HO9 120.000 3.00 -CHR C22 C23 C24 120.338 1.50 -CHR C22 C23 H23 119.673 1.50 -CHR C24 C23 H23 119.990 1.50 -CHR C23 C24 C25 121.741 1.50 -CHR C23 C24 H24 119.104 1.50 -CHR C25 C24 H24 119.155 1.50 -CHR C24 C25 C26 118.394 1.50 -CHR C24 C25 C30 121.965 1.50 -CHR C26 C25 C30 119.641 1.50 -CHR C21 C26 C25 119.071 1.50 -CHR C21 C26 C27 121.598 1.50 -CHR C25 C26 C27 119.331 1.50 -CHR C26 C27 C28 120.406 1.50 -CHR C26 C27 H27 119.641 1.50 -CHR C28 C27 H27 119.953 1.50 -CHR C27 C28 O8 121.369 1.92 -CHR C27 C28 C29 120.754 1.50 -CHR O8 C28 C29 117.877 3.00 -CHR C28 O8 C31 117.376 1.50 -CHR O8 C31 H311 109.428 1.50 -CHR O8 C31 H312 109.428 1.50 -CHR O8 C31 H313 109.428 1.50 -CHR H311 C31 H312 109.509 1.50 -CHR H311 C31 H313 109.509 1.50 -CHR H312 C31 H313 109.509 1.50 -CHR C28 C29 C30 120.659 1.50 -CHR C28 C29 H29 120.104 1.50 -CHR C30 C29 H29 119.237 1.50 -CHR C25 C30 C29 119.209 1.50 -CHR C25 C30 C32 120.776 1.70 -CHR C29 C30 C32 120.015 2.09 -CHR C30 C32 H321 109.769 1.50 -CHR C30 C32 H322 109.769 1.50 -CHR C30 C32 H323 109.769 1.50 -CHR H321 C32 H322 109.180 1.50 -CHR H321 C32 H323 109.180 1.50 -CHR H322 C32 H323 109.180 1.50 -CHR C4 C33 O10 107.113 1.50 -CHR C4 C33 C35 113.540 2.72 -CHR C4 C33 H33 109.661 2.92 -CHR O10 C33 C35 104.870 1.50 -CHR O10 C33 H33 110.422 1.50 -CHR C35 C33 H33 110.555 1.50 -CHR C33 O10 C34 110.108 1.50 -CHR O10 C34 O11 124.337 1.50 -CHR O10 C34 O12 111.327 1.50 -CHR O11 C34 O12 124.337 1.50 -CHR C34 O12 C35 110.129 1.50 -CHR C33 C35 O12 104.870 1.50 -CHR C33 C35 H351 110.833 1.50 -CHR C33 C35 H352 110.833 1.50 -CHR O12 C35 H351 110.360 1.50 -CHR O12 C35 H352 110.360 1.50 -CHR H351 C35 H352 108.865 1.50 +CHR C2 C1 C9 125.030 3.00 +CHR C2 C1 C12 124.280 3.00 +CHR C9 C1 C12 110.690 2.06 +CHR C1 C2 C3 180.000 3.00 +CHR C2 C3 C4 180.000 3.00 +CHR C3 C4 O2 115.784 1.50 +CHR C3 C4 C5 118.563 3.00 +CHR C3 C4 C33 109.471 3.00 +CHR O2 C4 C5 59.381 1.50 +CHR O2 C4 C33 117.915 3.00 +CHR C5 C4 C33 122.310 3.00 +CHR C4 O2 C5 61.236 1.50 +CHR C4 C5 O2 59.381 1.50 +CHR C4 C5 C6 118.563 3.00 +CHR C4 C5 H5 116.734 3.00 +CHR O2 C5 C6 115.784 1.50 +CHR O2 C5 H5 115.647 3.00 +CHR C6 C5 H5 115.647 1.50 +CHR C5 C6 C7 180.000 3.00 +CHR C6 C7 C8 180.000 3.00 +CHR C7 C8 C9 123.713 3.00 +CHR C7 C8 H8 118.360 3.00 +CHR C9 C8 H8 117.928 1.50 +CHR C1 C9 C8 125.289 3.00 +CHR C1 C9 C10 109.636 3.00 +CHR C8 C9 C10 125.075 3.00 +CHR C9 C10 O1 110.251 3.00 +CHR C9 C10 C11 103.889 3.00 +CHR C9 C10 H10 111.374 3.00 +CHR O1 C10 C11 112.281 3.00 +CHR O1 C10 H10 110.715 2.40 +CHR C11 C10 H10 109.469 1.99 +CHR C10 O1 C13 116.053 3.00 +CHR C10 C11 O6 113.902 3.00 +CHR C10 C11 C12 104.098 1.50 +CHR C10 C11 H11 109.469 1.99 +CHR O6 C11 C12 109.756 3.00 +CHR O6 C11 H11 110.329 2.73 +CHR C12 C11 H11 110.731 3.00 +CHR C11 O6 C20 116.852 1.50 +CHR C1 C12 C11 111.090 3.00 +CHR C1 C12 H12 124.711 3.00 +CHR C11 C12 H12 124.199 1.50 +CHR O1 C13 O3 108.829 3.00 +CHR O1 C13 C14 108.565 2.17 +CHR O1 C13 H13 109.699 1.50 +CHR O3 C13 C14 110.193 2.43 +CHR O3 C13 H13 109.364 2.25 +CHR C14 C13 H13 109.377 1.50 +CHR C13 O3 C17 113.196 2.61 +CHR C13 C14 N1 110.809 2.35 +CHR C13 C14 C15 108.728 3.00 +CHR C13 C14 H14 107.860 1.50 +CHR N1 C14 C15 111.428 3.00 +CHR N1 C14 H14 108.180 1.50 +CHR C15 C14 H14 108.004 1.50 +CHR C14 N1 C19 113.862 1.50 +CHR C14 N1 HN1 109.201 3.00 +CHR C19 N1 HN1 110.111 3.00 +CHR N1 C19 H191 109.480 1.50 +CHR N1 C19 H192 109.480 1.50 +CHR N1 C19 H193 109.480 1.50 +CHR H191 C19 H192 109.462 1.50 +CHR H191 C19 H193 109.462 1.50 +CHR H192 C19 H193 109.462 1.50 +CHR C14 C15 O4 109.014 2.25 +CHR C14 C15 C16 110.607 1.82 +CHR C14 C15 H15 108.916 1.50 +CHR O4 C15 C16 110.511 1.99 +CHR O4 C15 H15 109.020 1.50 +CHR C16 C15 H15 108.859 1.50 +CHR C15 O4 HO4 108.037 3.00 +CHR C15 C16 O5 109.756 3.00 +CHR C15 C16 C17 109.864 2.78 +CHR C15 C16 H16 109.350 1.50 +CHR O5 C16 C17 109.367 2.28 +CHR O5 C16 H16 109.149 2.76 +CHR C17 C16 H16 109.081 1.50 +CHR C16 O5 HO5 109.495 3.00 +CHR O3 C17 C16 109.581 1.69 +CHR O3 C17 C18 106.701 1.69 +CHR O3 C17 H17 109.090 1.50 +CHR C16 C17 C18 113.027 1.50 +CHR C16 C17 H17 109.226 1.50 +CHR C18 C17 H17 109.080 1.50 +CHR C17 C18 H181 109.478 1.50 +CHR C17 C18 H182 109.478 1.50 +CHR C17 C18 H183 109.478 1.50 +CHR H181 C18 H182 109.418 1.50 +CHR H181 C18 H183 109.418 1.50 +CHR H182 C18 H183 109.418 1.50 +CHR O6 C20 O7 123.889 1.50 +CHR O6 C20 C21 112.089 2.14 +CHR O7 C20 C21 124.022 3.00 +CHR C20 C21 C22 119.641 3.00 +CHR C20 C21 C26 120.532 3.00 +CHR C22 C21 C26 119.827 1.50 +CHR C21 C22 O9 122.483 2.08 +CHR C21 C22 C23 120.106 1.92 +CHR O9 C22 C23 117.411 3.00 +CHR C22 O9 HO9 108.821 3.00 +CHR C22 C23 C24 120.552 1.50 +CHR C22 C23 H23 119.570 1.50 +CHR C24 C23 H23 119.879 1.50 +CHR C23 C24 C25 121.758 1.50 +CHR C23 C24 H24 119.103 1.50 +CHR C25 C24 H24 119.139 1.50 +CHR C24 C25 C26 118.428 1.50 +CHR C24 C25 C30 121.995 1.71 +CHR C26 C25 C30 119.577 1.50 +CHR C21 C26 C25 119.328 1.58 +CHR C21 C26 C27 121.665 1.50 +CHR C25 C26 C27 119.007 1.50 +CHR C26 C27 C28 120.180 1.50 +CHR C26 C27 H27 119.760 1.50 +CHR C28 C27 H27 120.060 1.50 +CHR C27 C28 O8 123.009 3.00 +CHR C27 C28 C29 120.425 1.50 +CHR O8 C28 C29 116.566 3.00 +CHR C28 O8 C31 117.403 1.50 +CHR O8 C31 H311 109.437 1.50 +CHR O8 C31 H312 109.437 1.50 +CHR O8 C31 H313 109.437 1.50 +CHR H311 C31 H312 109.501 1.55 +CHR H311 C31 H313 109.501 1.55 +CHR H312 C31 H313 109.501 1.55 +CHR C28 C29 C30 121.868 1.50 +CHR C28 C29 H29 119.185 1.50 +CHR C30 C29 H29 118.952 1.50 +CHR C25 C30 C29 118.938 1.50 +CHR C25 C30 C32 121.738 2.48 +CHR C29 C30 C32 119.324 1.50 +CHR C30 C32 H321 109.753 1.50 +CHR C30 C32 H322 109.753 1.50 +CHR C30 C32 H323 109.753 1.50 +CHR H321 C32 H322 109.207 2.17 +CHR H321 C32 H323 109.207 2.17 +CHR H322 C32 H323 109.207 2.17 +CHR C4 C33 O10 107.222 1.51 +CHR C4 C33 C35 113.349 3.00 +CHR C4 C33 H33 109.575 3.00 +CHR O10 C33 C35 102.721 1.50 +CHR O10 C33 H33 110.339 1.50 +CHR C35 C33 H33 110.106 3.00 +CHR C33 O10 C34 110.025 1.50 +CHR O10 C34 O11 124.200 1.50 +CHR O10 C34 O12 111.401 1.50 +CHR O11 C34 O12 124.398 1.50 +CHR C34 O12 C35 109.841 1.50 +CHR C33 C35 O12 104.275 1.73 +CHR C33 C35 H351 111.865 3.00 +CHR C33 C35 H352 111.865 3.00 +CHR O12 C35 H351 110.318 1.78 +CHR O12 C35 H352 110.318 1.78 +CHR H351 C35 H352 110.519 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -371,191 +459,186 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CHR nu0 C17 O3 C13 C14 -61.717 10.0 3 -CHR nu1 O3 C13 C14 C15 53.999 10.0 3 -CHR nu2 C13 C14 C15 C16 -50.334 10.0 3 -CHR nu3 C14 C15 C16 C17 52.962 10.0 3 -CHR nu4 C15 C16 C17 O3 -59.625 10.0 3 -CHR nu5 C16 C17 O3 C13 64.621 10.0 3 -CHR sp2_sp2_1 C12 C1 C9 C10 0.000 5.0 2 -CHR sp2_sp2_2 C12 C1 C9 C8 180.000 5.0 2 -CHR sp2_sp2_3 C2 C1 C9 C10 180.000 5.0 2 -CHR sp2_sp2_4 C2 C1 C9 C8 0.000 5.0 2 -CHR sp2_sp3_1 C1 C9 C10 C11 0.000 10.0 6 -CHR sp2_sp3_2 C1 C9 C10 O1 120.000 10.0 6 -CHR sp2_sp3_3 C1 C9 C10 H10 -120.000 10.0 6 -CHR sp2_sp3_4 C8 C9 C10 C11 180.000 10.0 6 -CHR sp2_sp3_5 C8 C9 C10 O1 -60.000 10.0 6 -CHR sp2_sp3_6 C8 C9 C10 H10 60.000 10.0 6 -CHR sp3_sp3_1 C9 C10 C11 C12 60.000 10.0 3 -CHR sp3_sp3_2 C9 C10 C11 O6 180.000 10.0 3 -CHR sp3_sp3_3 C9 C10 C11 H11 -60.000 10.0 3 -CHR sp3_sp3_4 O1 C10 C11 C12 -60.000 10.0 3 -CHR sp3_sp3_5 O1 C10 C11 O6 60.000 10.0 3 -CHR sp3_sp3_6 O1 C10 C11 H11 180.000 10.0 3 -CHR sp3_sp3_7 H10 C10 C11 C12 180.000 10.0 3 -CHR sp3_sp3_8 H10 C10 C11 O6 -60.000 10.0 3 -CHR sp3_sp3_9 H10 C10 C11 H11 60.000 10.0 3 -CHR sp2_sp3_7 C1 C12 C11 C10 0.000 10.0 6 -CHR sp2_sp3_8 C1 C12 C11 O6 120.000 10.0 6 -CHR sp2_sp3_9 C1 C12 C11 H11 -120.000 10.0 6 -CHR sp2_sp3_10 H12 C12 C11 C10 180.000 10.0 6 -CHR sp2_sp3_11 H12 C12 C11 O6 -60.000 10.0 6 -CHR sp2_sp3_12 H12 C12 C11 H11 60.000 10.0 6 -CHR const_sp2_sp2_1 C26 C21 C22 C23 0.000 5.0 2 -CHR const_sp2_sp2_2 C26 C21 C22 O9 180.000 5.0 2 -CHR const_sp2_sp2_3 C20 C21 C22 C23 180.000 5.0 2 -CHR const_sp2_sp2_4 C20 C21 C22 O9 0.000 5.0 2 -CHR const_sp2_sp2_5 C21 C22 C23 C24 0.000 5.0 2 -CHR const_sp2_sp2_6 C21 C22 C23 H23 180.000 5.0 2 -CHR const_sp2_sp2_7 O9 C22 C23 C24 180.000 5.0 2 -CHR const_sp2_sp2_8 O9 C22 C23 H23 0.000 5.0 2 -CHR const_sp2_sp2_9 C22 C23 C24 C25 0.000 5.0 2 -CHR const_10 C22 C23 C24 H24 180.000 10.0 2 -CHR const_11 H23 C23 C24 C25 180.000 10.0 2 -CHR const_12 H23 C23 C24 H24 0.000 10.0 2 -CHR const_13 C23 C24 C25 C26 0.000 10.0 2 -CHR const_14 C23 C24 C25 C30 180.000 10.0 2 -CHR const_15 H24 C24 C25 C26 180.000 10.0 2 -CHR const_16 H24 C24 C25 C30 0.000 10.0 2 -CHR const_17 C24 C25 C26 C21 0.000 10.0 2 -CHR const_18 C24 C25 C26 C27 180.000 10.0 2 -CHR const_19 C30 C25 C26 C21 180.000 10.0 2 -CHR const_20 C30 C25 C26 C27 0.000 10.0 2 -CHR const_21 C25 C26 C27 C28 0.000 10.0 2 -CHR const_22 C25 C26 C27 H27 180.000 10.0 2 -CHR const_23 C21 C26 C27 C28 180.000 10.0 2 -CHR const_24 C21 C26 C27 H27 0.000 10.0 2 -CHR const_25 C26 C27 C28 C29 0.000 10.0 2 -CHR const_26 C26 C27 C28 O8 180.000 10.0 2 -CHR const_27 H27 C27 C28 C29 180.000 10.0 2 -CHR const_28 H27 C27 C28 O8 0.000 10.0 2 -CHR const_29 C27 C28 C29 C30 0.000 10.0 2 -CHR const_30 C27 C28 C29 H29 180.000 10.0 2 -CHR const_31 O8 C28 C29 C30 180.000 10.0 2 -CHR const_32 O8 C28 C29 H29 0.000 10.0 2 -CHR const_33 C28 C29 C30 C25 0.000 10.0 2 -CHR const_34 C28 C29 C30 C32 180.000 10.0 2 -CHR const_35 H29 C29 C30 C25 180.000 10.0 2 -CHR const_36 H29 C29 C30 C32 0.000 10.0 2 -CHR sp3_sp3_43 C35 C33 O10 C34 60.000 10.0 3 -CHR sp3_sp3_44 C4 C33 O10 C34 180.000 10.0 3 -CHR sp3_sp3_45 H33 C33 O10 C34 -60.000 10.0 3 -CHR sp2_sp2_5 O12 C34 O10 C33 0.000 5.0 2 -CHR sp2_sp2_6 O11 C34 O10 C33 180.000 5.0 2 -CHR sp2_sp2_7 O10 C34 O12 C35 0.000 5.0 2 -CHR sp2_sp2_8 O11 C34 O12 C35 180.000 5.0 2 -CHR sp3_sp3_46 C33 C35 O12 C34 -60.000 10.0 3 -CHR sp3_sp3_47 H351 C35 O12 C34 60.000 10.0 3 -CHR sp3_sp3_48 H352 C35 O12 C34 180.000 10.0 3 -CHR sp3_sp3_49 C3 C4 O2 C5 60.000 10.0 3 -CHR sp3_sp3_51 C33 C4 O2 C5 180.000 10.0 3 -CHR sp3_sp3_53 C6 C5 O2 C4 180.000 10.0 3 -CHR sp3_sp3_54 H5 C5 O2 C4 60.000 10.0 3 -CHR other_tor_1 C3 C2 C1 C9 90.000 10.0 1 -CHR other_tor_2 C3 C2 C1 C12 -90.000 10.0 1 -CHR sp2_sp2_9 C9 C1 C12 C11 0.000 5.0 2 -CHR sp2_sp2_10 C9 C1 C12 H12 180.000 5.0 2 -CHR sp2_sp2_11 C2 C1 C12 C11 180.000 5.0 2 -CHR sp2_sp2_12 C2 C1 C12 H12 0.000 5.0 2 -CHR other_tor_3 C1 C2 C3 C4 180.000 10.0 1 -CHR sp3_sp3_55 C3 C4 C5 O2 180.000 10.0 3 -CHR sp3_sp3_56 C3 C4 C5 C6 -60.000 10.0 3 -CHR sp3_sp3_57 C3 C4 C5 H5 60.000 10.0 3 -CHR sp3_sp3_59 O2 C4 C5 C6 180.000 10.0 3 -CHR sp3_sp3_60 O2 C4 C5 H5 -60.000 10.0 3 -CHR sp3_sp3_61 C33 C4 C5 O2 -60.000 10.0 3 -CHR sp3_sp3_62 C33 C4 C5 C6 60.000 10.0 3 -CHR sp3_sp3_63 C33 C4 C5 H5 180.000 10.0 3 -CHR sp3_sp3_64 O10 C33 C4 C3 180.000 10.0 3 -CHR sp3_sp3_65 O10 C33 C4 O2 -60.000 10.0 3 -CHR sp3_sp3_66 O10 C33 C4 C5 60.000 10.0 3 -CHR sp3_sp3_67 C35 C33 C4 C3 60.000 10.0 3 -CHR sp3_sp3_68 C35 C33 C4 O2 180.000 10.0 3 -CHR sp3_sp3_69 C35 C33 C4 C5 -60.000 10.0 3 -CHR sp3_sp3_70 H33 C33 C4 C3 -60.000 10.0 3 -CHR sp3_sp3_71 H33 C33 C4 O2 60.000 10.0 3 -CHR sp3_sp3_72 H33 C33 C4 C5 180.000 10.0 3 -CHR other_tor_4 C5 C6 C7 C8 180.000 10.0 1 -CHR other_tor_5 C6 C7 C8 C9 90.000 10.0 1 -CHR other_tor_6 C6 C7 C8 H8 -90.000 10.0 1 -CHR sp2_sp2_13 C7 C8 C9 C10 180.000 5.0 2 -CHR sp2_sp2_14 C7 C8 C9 C1 0.000 5.0 2 -CHR sp2_sp2_15 H8 C8 C9 C10 0.000 5.0 2 -CHR sp2_sp2_16 H8 C8 C9 C1 180.000 5.0 2 -CHR sp3_sp3_73 C9 C10 O1 C13 180.000 10.0 3 -CHR sp3_sp3_74 C11 C10 O1 C13 60.000 10.0 3 -CHR sp3_sp3_75 H10 C10 O1 C13 -60.000 10.0 3 -CHR sp3_sp3_76 O3 C13 O1 C10 180.000 10.0 3 -CHR sp3_sp3_77 C14 C13 O1 C10 60.000 10.0 3 -CHR sp3_sp3_78 H13 C13 O1 C10 -60.000 10.0 3 -CHR sp3_sp3_79 C10 C11 O6 C20 180.000 10.0 3 -CHR sp3_sp3_80 C12 C11 O6 C20 -60.000 10.0 3 -CHR sp3_sp3_81 H11 C11 O6 C20 60.000 10.0 3 -CHR sp2_sp2_17 O7 C20 O6 C11 180.000 5.0 2 -CHR sp2_sp2_18 C21 C20 O6 C11 0.000 5.0 2 -CHR sp3_sp3_91 C13 C14 N1 HN1 180.000 10.0 3 -CHR sp3_sp3_92 C13 C14 N1 C19 -60.000 10.0 3 -CHR sp3_sp3_93 C15 C14 N1 HN1 60.000 10.0 3 -CHR sp3_sp3_94 C15 C14 N1 C19 180.000 10.0 3 -CHR sp3_sp3_95 H14 C14 N1 HN1 -60.000 10.0 3 -CHR sp3_sp3_96 H14 C14 N1 C19 60.000 10.0 3 -CHR sp3_sp3_97 H191 C19 N1 C14 180.000 10.0 3 -CHR sp3_sp3_98 H191 C19 N1 HN1 -60.000 10.0 3 -CHR sp3_sp3_99 H192 C19 N1 C14 60.000 10.0 3 -CHR sp3_sp3_100 H192 C19 N1 HN1 180.000 10.0 3 -CHR sp3_sp3_101 H193 C19 N1 C14 -60.000 10.0 3 -CHR sp3_sp3_102 H193 C19 N1 HN1 60.000 10.0 3 -CHR sp3_sp3_103 C14 C15 O4 HO4 180.000 10.0 3 -CHR sp3_sp3_104 C16 C15 O4 HO4 60.000 10.0 3 -CHR sp3_sp3_105 H15 C15 O4 HO4 -60.000 10.0 3 -CHR sp3_sp3_106 C15 C16 O5 HO5 180.000 10.0 3 -CHR sp3_sp3_107 C17 C16 O5 HO5 60.000 10.0 3 -CHR sp3_sp3_108 H16 C16 O5 HO5 -60.000 10.0 3 -CHR sp3_sp3_109 O3 C17 C18 H181 180.000 10.0 3 -CHR sp3_sp3_110 O3 C17 C18 H182 -60.000 10.0 3 -CHR sp3_sp3_111 O3 C17 C18 H183 60.000 10.0 3 -CHR sp3_sp3_112 C16 C17 C18 H181 60.000 10.0 3 -CHR sp3_sp3_113 C16 C17 C18 H182 180.000 10.0 3 -CHR sp3_sp3_114 C16 C17 C18 H183 -60.000 10.0 3 -CHR sp3_sp3_115 H17 C17 C18 H181 -60.000 10.0 3 -CHR sp3_sp3_116 H17 C17 C18 H182 60.000 10.0 3 -CHR sp3_sp3_117 H17 C17 C18 H183 180.000 10.0 3 -CHR sp2_sp2_19 O6 C20 C21 C22 180.000 5.0 2 -CHR sp2_sp2_20 O6 C20 C21 C26 0.000 5.0 2 -CHR sp2_sp2_21 O7 C20 C21 C22 0.000 5.0 2 -CHR sp2_sp2_22 O7 C20 C21 C26 180.000 5.0 2 -CHR const_37 C22 C21 C26 C25 0.000 10.0 2 -CHR const_38 C22 C21 C26 C27 180.000 10.0 2 -CHR const_39 C20 C21 C26 C25 180.000 10.0 2 -CHR const_40 C20 C21 C26 C27 0.000 10.0 2 -CHR sp2_sp2_23 C21 C22 O9 HO9 180.000 5.0 2 -CHR sp2_sp2_24 C23 C22 O9 HO9 0.000 5.0 2 -CHR const_41 C26 C25 C30 C29 0.000 10.0 2 -CHR const_42 C26 C25 C30 C32 180.000 10.0 2 -CHR const_43 C24 C25 C30 C29 180.000 10.0 2 -CHR const_44 C24 C25 C30 C32 0.000 10.0 2 -CHR sp2_sp2_25 C27 C28 O8 C31 180.000 5.0 2 -CHR sp2_sp2_26 C29 C28 O8 C31 0.000 5.0 2 -CHR sp3_sp3_118 O8 C31 O8 C28 180.000 10.0 3 -CHR sp3_sp3_119 H311 C31 O8 C28 -60.000 10.0 3 -CHR sp3_sp3_120 H312 C31 O8 C28 60.000 10.0 3 -CHR sp3_sp3_121 H313 C31 O8 C28 180.000 10.0 3 -CHR sp2_sp3_13 C25 C30 C32 H321 150.000 10.0 6 -CHR sp2_sp3_14 C25 C30 C32 H322 -90.000 10.0 6 -CHR sp2_sp3_15 C25 C30 C32 H323 30.000 10.0 6 -CHR sp2_sp3_16 C29 C30 C32 H321 -30.000 10.0 6 -CHR sp2_sp3_17 C29 C30 C32 H322 90.000 10.0 6 -CHR sp2_sp3_18 C29 C30 C32 H323 -150.000 10.0 6 -CHR sp3_sp3_122 O10 C33 C35 O12 180.000 10.0 3 -CHR sp3_sp3_123 O10 C33 C35 H351 -60.000 10.0 3 -CHR sp3_sp3_124 O10 C33 C35 H352 60.000 10.0 3 -CHR sp3_sp3_125 C4 C33 C35 O12 60.000 10.0 3 -CHR sp3_sp3_126 C4 C33 C35 H351 180.000 10.0 3 -CHR sp3_sp3_127 C4 C33 C35 H352 -60.000 10.0 3 -CHR sp3_sp3_128 H33 C33 C35 O12 -60.000 10.0 3 -CHR sp3_sp3_129 H33 C33 C35 H351 60.000 10.0 3 -CHR sp3_sp3_130 H33 C33 C35 H352 180.000 10.0 3 +CHR nu0 C17 O3 C13 C14 -61.208 10.0 3 +CHR nu1 O3 C13 C14 C15 53.192 10.0 3 +CHR nu2 C13 C14 C15 C16 -49.926 10.0 3 +CHR nu3 C14 C15 C16 C17 53.137 10.0 3 +CHR nu4 C15 C16 C17 O3 -60.157 10.0 3 +CHR nu5 C16 C17 O3 C13 64.867 10.0 3 +CHR sp2_sp2_1 C12 C1 C9 C10 0.000 5.0 1 +CHR sp2_sp2_2 C12 C1 C9 C8 180.000 5.0 1 +CHR sp2_sp2_3 C2 C1 C9 C10 180.000 5.0 1 +CHR sp2_sp2_4 C2 C1 C9 C8 0.000 5.0 1 +CHR sp2_sp3_1 C1 C9 C10 C11 0.000 20.0 6 +CHR sp2_sp3_2 C1 C9 C10 O1 120.000 20.0 6 +CHR sp2_sp3_3 C1 C9 C10 H10 -120.000 20.0 6 +CHR sp2_sp3_4 C8 C9 C10 C11 180.000 20.0 6 +CHR sp2_sp3_5 C8 C9 C10 O1 -60.000 20.0 6 +CHR sp2_sp3_6 C8 C9 C10 H10 60.000 20.0 6 +CHR sp3_sp3_1 C9 C10 C11 C12 60.000 10.0 3 +CHR sp3_sp3_2 C9 C10 C11 O6 180.000 10.0 3 +CHR sp3_sp3_3 C9 C10 C11 H11 -60.000 10.0 3 +CHR sp3_sp3_4 O1 C10 C11 C12 -60.000 10.0 3 +CHR sp3_sp3_5 O1 C10 C11 O6 60.000 10.0 3 +CHR sp3_sp3_6 O1 C10 C11 H11 180.000 10.0 3 +CHR sp3_sp3_7 H10 C10 C11 C12 180.000 10.0 3 +CHR sp3_sp3_8 H10 C10 C11 O6 -60.000 10.0 3 +CHR sp3_sp3_9 H10 C10 C11 H11 60.000 10.0 3 +CHR sp2_sp3_7 C1 C12 C11 C10 0.000 20.0 6 +CHR sp2_sp3_8 C1 C12 C11 O6 120.000 20.0 6 +CHR sp2_sp3_9 C1 C12 C11 H11 -120.000 20.0 6 +CHR sp2_sp3_10 H12 C12 C11 C10 180.000 20.0 6 +CHR sp2_sp3_11 H12 C12 C11 O6 -60.000 20.0 6 +CHR sp2_sp3_12 H12 C12 C11 H11 60.000 20.0 6 +CHR const_0 C26 C21 C22 C23 0.000 0.0 1 +CHR const_1 C26 C21 C22 O9 180.000 0.0 1 +CHR const_2 C20 C21 C22 C23 180.000 0.0 1 +CHR const_3 C20 C21 C22 O9 0.000 0.0 1 +CHR const_4 C21 C22 C23 C24 0.000 0.0 1 +CHR const_5 C21 C22 C23 H23 180.000 0.0 1 +CHR const_6 O9 C22 C23 C24 180.000 0.0 1 +CHR const_7 O9 C22 C23 H23 0.000 0.0 1 +CHR const_8 C22 C23 C24 C25 0.000 0.0 1 +CHR const_9 C22 C23 C24 H24 180.000 0.0 1 +CHR const_10 H23 C23 C24 C25 180.000 0.0 1 +CHR const_11 H23 C23 C24 H24 0.000 0.0 1 +CHR const_12 C23 C24 C25 C26 0.000 0.0 1 +CHR const_13 C23 C24 C25 C30 180.000 0.0 1 +CHR const_14 H24 C24 C25 C26 180.000 0.0 1 +CHR const_15 H24 C24 C25 C30 0.000 0.0 1 +CHR const_16 C24 C25 C26 C21 0.000 0.0 1 +CHR const_17 C24 C25 C26 C27 180.000 0.0 1 +CHR const_18 C30 C25 C26 C21 180.000 0.0 1 +CHR const_19 C30 C25 C26 C27 0.000 0.0 1 +CHR const_20 C25 C26 C27 C28 0.000 0.0 1 +CHR const_21 C25 C26 C27 H27 180.000 0.0 1 +CHR const_22 C21 C26 C27 C28 180.000 0.0 1 +CHR const_23 C21 C26 C27 H27 0.000 0.0 1 +CHR const_24 C26 C27 C28 C29 0.000 0.0 1 +CHR const_25 C26 C27 C28 O8 180.000 0.0 1 +CHR const_26 H27 C27 C28 C29 180.000 0.0 1 +CHR const_27 H27 C27 C28 O8 0.000 0.0 1 +CHR const_28 C27 C28 C29 C30 0.000 0.0 1 +CHR const_29 C27 C28 C29 H29 180.000 0.0 1 +CHR const_30 O8 C28 C29 C30 180.000 0.0 1 +CHR const_31 O8 C28 C29 H29 0.000 0.0 1 +CHR const_32 C28 C29 C30 C25 0.000 0.0 1 +CHR const_33 C28 C29 C30 C32 180.000 0.0 1 +CHR const_34 H29 C29 C30 C25 180.000 0.0 1 +CHR const_35 H29 C29 C30 C32 0.000 0.0 1 +CHR sp2_sp3_13 C35 C33 O10 C34 60.000 20.0 3 +CHR sp2_sp3_14 C4 C33 O10 C34 180.000 20.0 3 +CHR sp2_sp3_15 H33 C33 O10 C34 -60.000 20.0 3 +CHR sp2_sp2_5 O12 C34 O10 C33 0.000 5.0 1 +CHR sp2_sp2_6 O11 C34 O10 C33 180.000 5.0 1 +CHR sp2_sp2_7 O10 C34 O12 C35 0.000 5.0 1 +CHR sp2_sp2_8 O11 C34 O12 C35 180.000 5.0 1 +CHR sp2_sp3_16 C33 C35 O12 C34 -60.000 20.0 3 +CHR sp2_sp3_17 H351 C35 O12 C34 60.000 20.0 3 +CHR sp2_sp3_18 H352 C35 O12 C34 180.000 20.0 3 +CHR sp3_sp3_10 C3 C4 O2 C5 60.000 10.0 3 +CHR sp3_sp3_11 C33 C4 O2 C5 180.000 10.0 3 +CHR sp3_sp3_12 C6 C5 O2 C4 180.000 10.0 3 +CHR sp3_sp3_13 H5 C5 O2 C4 60.000 10.0 3 +CHR sp2_sp2_9 C9 C1 C12 C11 0.000 5.0 1 +CHR sp2_sp2_10 C9 C1 C12 H12 180.000 5.0 1 +CHR sp2_sp2_11 C2 C1 C12 C11 180.000 5.0 1 +CHR sp2_sp2_12 C2 C1 C12 H12 0.000 5.0 1 +CHR sp3_sp3_14 C3 C4 C5 O2 180.000 10.0 3 +CHR sp3_sp3_15 C3 C4 C5 C6 -60.000 10.0 3 +CHR sp3_sp3_16 C3 C4 C5 H5 60.000 10.0 3 +CHR sp3_sp3_17 O2 C4 C5 C6 180.000 10.0 3 +CHR sp3_sp3_18 O2 C4 C5 H5 -60.000 10.0 3 +CHR sp3_sp3_19 C33 C4 C5 O2 -60.000 10.0 3 +CHR sp3_sp3_20 C33 C4 C5 C6 60.000 10.0 3 +CHR sp3_sp3_21 C33 C4 C5 H5 180.000 10.0 3 +CHR sp3_sp3_22 O10 C33 C4 C3 180.000 10.0 3 +CHR sp3_sp3_23 O10 C33 C4 O2 -60.000 10.0 3 +CHR sp3_sp3_24 O10 C33 C4 C5 60.000 10.0 3 +CHR sp3_sp3_25 C35 C33 C4 C3 60.000 10.0 3 +CHR sp3_sp3_26 C35 C33 C4 O2 180.000 10.0 3 +CHR sp3_sp3_27 C35 C33 C4 C5 -60.000 10.0 3 +CHR sp3_sp3_28 H33 C33 C4 C3 -60.000 10.0 3 +CHR sp3_sp3_29 H33 C33 C4 O2 60.000 10.0 3 +CHR sp3_sp3_30 H33 C33 C4 C5 180.000 10.0 3 +CHR sp2_sp2_13 C7 C8 C9 C10 180.000 5.0 2 +CHR sp2_sp2_14 C7 C8 C9 C1 0.000 5.0 2 +CHR sp2_sp2_15 H8 C8 C9 C10 0.000 5.0 2 +CHR sp2_sp2_16 H8 C8 C9 C1 180.000 5.0 2 +CHR sp3_sp3_31 C9 C10 O1 C13 180.000 10.0 3 +CHR sp3_sp3_32 C11 C10 O1 C13 60.000 10.0 3 +CHR sp3_sp3_33 H10 C10 O1 C13 -60.000 10.0 3 +CHR sp3_sp3_34 O3 C13 O1 C10 180.000 10.0 3 +CHR sp3_sp3_35 C14 C13 O1 C10 60.000 10.0 3 +CHR sp3_sp3_36 H13 C13 O1 C10 -60.000 10.0 3 +CHR sp2_sp3_19 C10 C11 O6 C20 180.000 20.0 3 +CHR sp2_sp3_20 C12 C11 O6 C20 -60.000 20.0 3 +CHR sp2_sp3_21 H11 C11 O6 C20 60.000 20.0 3 +CHR sp2_sp2_17 O7 C20 O6 C11 180.000 5.0 2 +CHR sp2_sp2_18 C21 C20 O6 C11 0.000 5.0 2 +CHR sp3_sp3_37 C13 C14 N1 HN1 180.000 10.0 3 +CHR sp3_sp3_38 C13 C14 N1 C19 -60.000 10.0 3 +CHR sp3_sp3_39 C15 C14 N1 HN1 60.000 10.0 3 +CHR sp3_sp3_40 C15 C14 N1 C19 180.000 10.0 3 +CHR sp3_sp3_41 H14 C14 N1 HN1 -60.000 10.0 3 +CHR sp3_sp3_42 H14 C14 N1 C19 60.000 10.0 3 +CHR sp3_sp3_43 H191 C19 N1 C14 180.000 10.0 3 +CHR sp3_sp3_44 H191 C19 N1 HN1 -60.000 10.0 3 +CHR sp3_sp3_45 H192 C19 N1 C14 60.000 10.0 3 +CHR sp3_sp3_46 H192 C19 N1 HN1 180.000 10.0 3 +CHR sp3_sp3_47 H193 C19 N1 C14 -60.000 10.0 3 +CHR sp3_sp3_48 H193 C19 N1 HN1 60.000 10.0 3 +CHR sp3_sp3_49 C14 C15 O4 HO4 180.000 10.0 3 +CHR sp3_sp3_50 C16 C15 O4 HO4 60.000 10.0 3 +CHR sp3_sp3_51 H15 C15 O4 HO4 -60.000 10.0 3 +CHR sp3_sp3_52 C15 C16 O5 HO5 180.000 10.0 3 +CHR sp3_sp3_53 C17 C16 O5 HO5 60.000 10.0 3 +CHR sp3_sp3_54 H16 C16 O5 HO5 -60.000 10.0 3 +CHR sp3_sp3_55 O3 C17 C18 H181 180.000 10.0 3 +CHR sp3_sp3_56 O3 C17 C18 H182 -60.000 10.0 3 +CHR sp3_sp3_57 O3 C17 C18 H183 60.000 10.0 3 +CHR sp3_sp3_58 C16 C17 C18 H181 60.000 10.0 3 +CHR sp3_sp3_59 C16 C17 C18 H182 180.000 10.0 3 +CHR sp3_sp3_60 C16 C17 C18 H183 -60.000 10.0 3 +CHR sp3_sp3_61 H17 C17 C18 H181 -60.000 10.0 3 +CHR sp3_sp3_62 H17 C17 C18 H182 60.000 10.0 3 +CHR sp3_sp3_63 H17 C17 C18 H183 180.000 10.0 3 +CHR sp2_sp2_19 O6 C20 C21 C22 180.000 5.0 2 +CHR sp2_sp2_20 O6 C20 C21 C26 0.000 5.0 2 +CHR sp2_sp2_21 O7 C20 C21 C22 0.000 5.0 2 +CHR sp2_sp2_22 O7 C20 C21 C26 180.000 5.0 2 +CHR const_36 C22 C21 C26 C25 0.000 0.0 1 +CHR const_37 C22 C21 C26 C27 180.000 0.0 1 +CHR const_38 C20 C21 C26 C25 180.000 0.0 1 +CHR const_39 C20 C21 C26 C27 0.000 0.0 1 +CHR sp2_sp2_23 C21 C22 O9 HO9 180.000 5.0 2 +CHR sp2_sp2_24 C23 C22 O9 HO9 0.000 5.0 2 +CHR const_40 C26 C25 C30 C29 0.000 0.0 1 +CHR const_41 C26 C25 C30 C32 180.000 0.0 1 +CHR const_42 C24 C25 C30 C29 180.000 0.0 1 +CHR const_43 C24 C25 C30 C32 0.000 0.0 1 +CHR sp2_sp2_25 C27 C28 O8 C31 180.000 5.0 2 +CHR sp2_sp2_26 C29 C28 O8 C31 0.000 5.0 2 +CHR sp2_sp3_22 O8 C31 O8 C28 180.000 20.0 3 +CHR sp2_sp3_23 H311 C31 O8 C28 -60.000 20.0 3 +CHR sp2_sp3_24 H312 C31 O8 C28 60.000 20.0 3 +CHR sp2_sp3_25 H313 C31 O8 C28 180.000 20.0 3 +CHR sp2_sp3_26 C25 C30 C32 H321 150.000 20.0 6 +CHR sp2_sp3_27 C25 C30 C32 H322 -90.000 20.0 6 +CHR sp2_sp3_28 C25 C30 C32 H323 30.000 20.0 6 +CHR sp2_sp3_29 C29 C30 C32 H321 -30.000 20.0 6 +CHR sp2_sp3_30 C29 C30 C32 H322 90.000 20.0 6 +CHR sp2_sp3_31 C29 C30 C32 H323 -150.000 20.0 6 +CHR sp3_sp3_64 O10 C33 C35 O12 180.000 10.0 3 +CHR sp3_sp3_65 O10 C33 C35 H351 -60.000 10.0 3 +CHR sp3_sp3_66 O10 C33 C35 H352 60.000 10.0 3 +CHR sp3_sp3_67 C4 C33 C35 O12 60.000 10.0 3 +CHR sp3_sp3_68 C4 C33 C35 H351 180.000 10.0 3 +CHR sp3_sp3_69 C4 C33 C35 H352 -60.000 10.0 3 +CHR sp3_sp3_70 H33 C33 C35 O12 -60.000 10.0 3 +CHR sp3_sp3_71 H33 C33 C35 H351 60.000 10.0 3 +CHR sp3_sp3_72 H33 C33 C35 H352 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -564,83 +647,129 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CHR chir_1 C4 O2 C33 C5 positive -CHR chir_2 C5 O2 C4 C6 negative -CHR chir_3 C10 O1 C11 C9 negative -CHR chir_4 C11 O6 C10 C12 negative -CHR chir_5 C13 O1 O3 C14 negative -CHR chir_6 C14 N1 C13 C15 negative -CHR chir_7 C15 O4 C16 C14 negative -CHR chir_8 C16 O5 C17 C15 negative -CHR chir_9 C17 O3 C16 C18 negative -CHR chir_10 C33 O10 C4 C35 negative -CHR chir_11 N1 C14 C19 HN1 both +CHR chir_1 C4 O2 C33 C5 positive +CHR chir_2 C5 O2 C4 C6 negative +CHR chir_3 C10 O1 C11 C9 negative +CHR chir_4 C11 O6 C10 C12 negative +CHR chir_5 C13 O1 O3 C14 negative +CHR chir_6 C14 N1 C13 C15 negative +CHR chir_7 C15 O4 C16 C14 negative +CHR chir_8 C16 O5 C17 C15 negative +CHR chir_9 C17 O3 C16 C18 negative +CHR chir_10 C33 O10 C4 C35 negative +CHR chir_11 N1 C14 C19 HN1 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CHR plan-1 C20 0.020 -CHR plan-1 C21 0.020 -CHR plan-1 C22 0.020 -CHR plan-1 C23 0.020 -CHR plan-1 C24 0.020 -CHR plan-1 C25 0.020 -CHR plan-1 C26 0.020 -CHR plan-1 C27 0.020 -CHR plan-1 C28 0.020 -CHR plan-1 C29 0.020 -CHR plan-1 C30 0.020 -CHR plan-1 C32 0.020 -CHR plan-1 H23 0.020 -CHR plan-1 H24 0.020 -CHR plan-1 H27 0.020 -CHR plan-1 H29 0.020 -CHR plan-1 O8 0.020 -CHR plan-1 O9 0.020 -CHR plan-2 C1 0.020 -CHR plan-2 C12 0.020 -CHR plan-2 C2 0.020 -CHR plan-2 C9 0.020 -CHR plan-3 C7 0.020 -CHR plan-3 C8 0.020 -CHR plan-3 C9 0.020 -CHR plan-3 H8 0.020 -CHR plan-4 C1 0.020 -CHR plan-4 C10 0.020 -CHR plan-4 C8 0.020 -CHR plan-4 C9 0.020 -CHR plan-5 C1 0.020 -CHR plan-5 C11 0.020 -CHR plan-5 C12 0.020 -CHR plan-5 H12 0.020 -CHR plan-6 C20 0.020 -CHR plan-6 C21 0.020 -CHR plan-6 O6 0.020 -CHR plan-6 O7 0.020 -CHR plan-7 C34 0.020 -CHR plan-7 O10 0.020 -CHR plan-7 O11 0.020 -CHR plan-7 O12 0.020 +CHR plan-1 C20 0.020 +CHR plan-1 C21 0.020 +CHR plan-1 C22 0.020 +CHR plan-1 C23 0.020 +CHR plan-1 C24 0.020 +CHR plan-1 C25 0.020 +CHR plan-1 C26 0.020 +CHR plan-1 C27 0.020 +CHR plan-1 C30 0.020 +CHR plan-1 H23 0.020 +CHR plan-1 H24 0.020 +CHR plan-1 O9 0.020 +CHR plan-2 C21 0.020 +CHR plan-2 C24 0.020 +CHR plan-2 C25 0.020 +CHR plan-2 C26 0.020 +CHR plan-2 C27 0.020 +CHR plan-2 C28 0.020 +CHR plan-2 C29 0.020 +CHR plan-2 C30 0.020 +CHR plan-2 C32 0.020 +CHR plan-2 H27 0.020 +CHR plan-2 H29 0.020 +CHR plan-2 O8 0.020 +CHR plan-3 C1 0.020 +CHR plan-3 C12 0.020 +CHR plan-3 C2 0.020 +CHR plan-3 C9 0.020 +CHR plan-4 C7 0.020 +CHR plan-4 C8 0.020 +CHR plan-4 C9 0.020 +CHR plan-4 H8 0.020 +CHR plan-5 C1 0.020 +CHR plan-5 C10 0.020 +CHR plan-5 C8 0.020 +CHR plan-5 C9 0.020 +CHR plan-6 C1 0.020 +CHR plan-6 C11 0.020 +CHR plan-6 C12 0.020 +CHR plan-6 H12 0.020 +CHR plan-7 C20 0.020 +CHR plan-7 C21 0.020 +CHR plan-7 O6 0.020 +CHR plan-7 O7 0.020 +CHR plan-8 C34 0.020 +CHR plan-8 O10 0.020 +CHR plan-8 O11 0.020 +CHR plan-8 O12 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CHR ring-1 C1 NO +CHR ring-1 C9 NO +CHR ring-1 C10 NO +CHR ring-1 C11 NO +CHR ring-1 C12 NO +CHR ring-2 C13 NO +CHR ring-2 O3 NO +CHR ring-2 C14 NO +CHR ring-2 C15 NO +CHR ring-2 C16 NO +CHR ring-2 C17 NO +CHR ring-3 C21 YES +CHR ring-3 C22 YES +CHR ring-3 C23 YES +CHR ring-3 C24 YES +CHR ring-3 C25 YES +CHR ring-3 C26 YES +CHR ring-4 C25 YES +CHR ring-4 C26 YES +CHR ring-4 C27 YES +CHR ring-4 C28 YES +CHR ring-4 C29 YES +CHR ring-4 C30 YES +CHR ring-5 C4 NO +CHR ring-5 O2 NO +CHR ring-5 C5 NO +CHR ring-6 C33 NO +CHR ring-6 O10 NO +CHR ring-6 C34 NO +CHR ring-6 O12 NO +CHR ring-6 C35 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -CHR SMILES ACDLabs 10.04 O=C1OCC(O1)C23C#CC=7C(=CC#CC3O2)C(OC4OC(C(O)C(O)C4NC)C)C(OC(=O)c6c5cc(OC)cc(c5ccc6O)C)C=7 -CHR SMILES_CANONICAL CACTVS 3.341 CN[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@H]2[C@H](OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)C=C\5C#C[C@@]6(O[C@@H]6C#C\C=C2\5)[C@H]7COC(=O)O7 -CHR SMILES CACTVS 3.341 CN[CH]1[CH](O)[CH](O)[CH](C)O[CH]1O[CH]2[CH](OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)C=C5C#C[C]6(O[CH]6C#CC=C25)[CH]7COC(=O)O7 -CHR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(cc2c1ccc(c2C(=O)O[C@@H]3C=C\4C#C[C@]5([C@H](O5)C#C\C=C4\[C@H]3O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O)O)NC)[C@H]7COC(=O)O7)O)OC -CHR SMILES "OpenEye OEToolkits" 1.5.0 Cc1cc(cc2c1ccc(c2C(=O)OC3C=C4C#CC5(C(O5)C#CC=C4C3OC6C(C(C(C(O6)C)O)O)NC)C7COC(=O)O7)O)OC -CHR InChI InChI 1.03 InChI=1S/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/b21-6+/t17-,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1 -CHR InChIKey InChI 1.03 QZGIWPZCWHMVQL-UIYAJPBUSA-N +CHR SMILES ACDLabs 10.04 "O=C1OCC(O1)C23C#CC=7C(=CC#CC3O2)C(OC4OC(C(O)C(O)C4NC)C)C(OC(=O)c6c5cc(OC)cc(c5ccc6O)C)C=7" +CHR SMILES_CANONICAL CACTVS 3.341 "CN[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@H]2[C@H](OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)C=C\5C#C[C@@]6(O[C@@H]6C#C\C=C2\5)[C@H]7COC(=O)O7" +CHR SMILES CACTVS 3.341 "CN[CH]1[CH](O)[CH](O)[CH](C)O[CH]1O[CH]2[CH](OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)C=C5C#C[C]6(O[CH]6C#CC=C25)[CH]7COC(=O)O7" +CHR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc2c1ccc(c2C(=O)O[C@@H]3C=C\4C#C[C@]5([C@H](O5)C#C\C=C4\[C@H]3O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O)O)NC)[C@H]7COC(=O)O7)O)OC" +CHR SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc2c1ccc(c2C(=O)OC3C=C4C#CC5(C(O5)C#CC=C4C3OC6C(C(C(C(O6)C)O)O)NC)C7COC(=O)O7)O)OC" +CHR InChI InChI 1.03 "InChI=1S/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/b21-6+/t17-,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1" +CHR InChIKey InChI 1.03 QZGIWPZCWHMVQL-UIYAJPBUSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CHR acedrg 243 "dictionary generator" -CHR acedrg_database 11 "data source" -CHR rdkit 2017.03.2 "Chemoinformatics tool" -CHR refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CHR acedrg 326 "dictionary generator" +CHR acedrg_database 12 "data source" +CHR rdkit 2023.03.3 "Chemoinformatics tool" +CHR servalcat 0.4.120 'optimization tool' diff --git a/c/CIO.cif b/c/CIO.cif index 2ef7d3023..66bfc6665 100644 --- a/c/CIO.cif +++ b/c/CIO.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,129 +7,185 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CIO CIO CILOMILAST NON-POLYMER 49 25 . -# +CIO CIO CILOMILAST NON-POLYMER 49 25 . + data_comp_CIO -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CIO O25 O OC -1 7.707 5.277 -6.939 -CIO C23 C C 0 7.372 4.126 -7.083 -CIO O24 O O 0 8.104 3.190 -6.871 -CIO C4 C CH1 0 5.951 3.838 -7.556 -CIO C5 C CH2 0 5.923 3.171 -8.923 -CIO C6 C CH2 0 4.497 2.884 -9.399 -CIO C3 C CH2 0 5.160 3.024 -6.544 -CIO C2 C CH2 0 3.734 2.752 -7.022 -CIO C1 C CT 0 3.651 2.070 -8.402 -CIO C21 C CSP 0 4.257 0.716 -8.272 -CIO N22 N NSP 0 4.672 -0.350 -8.170 -CIO C7 C CR6 0 2.212 1.880 -8.920 -CIO C8 C CR16 0 1.088 2.212 -8.159 -CIO C9 C CR16 0 -0.199 2.019 -8.640 -CIO C10 C CR6 0 -0.406 1.479 -9.905 -CIO O11 O O2 0 -1.625 1.233 -10.479 -CIO C12 C CH3 0 -2.787 1.905 -9.994 -CIO C13 C CR6 0 0.712 1.115 -10.685 -CIO C20 C CR16 0 1.998 1.324 -10.183 -CIO O14 O O2 0 0.434 0.590 -11.928 -CIO C15 C CH1 0 1.442 -0.099 -12.720 -CIO C16 C CH2 0 0.743 -0.941 -13.768 -CIO C17 C CH2 0 0.448 0.017 -14.900 -CIO C18 C CH2 0 1.419 1.147 -14.784 -CIO C19 C CH2 0 2.229 0.924 -13.523 -CIO H4 H H 0 5.492 4.703 -7.650 -CIO H51 H H 0 6.365 3.758 -9.572 -CIO H52 H H 0 6.431 2.335 -8.885 -CIO H61 H H 0 4.549 2.396 -10.253 -CIO H62 H H 0 4.041 3.740 -9.576 -CIO H31 H H 0 5.126 3.515 -5.697 -CIO H32 H H 0 5.621 2.176 -6.378 -CIO H21 H H 0 3.249 3.610 -7.060 -CIO H22 H H 0 3.281 2.183 -6.356 -CIO H8 H H 0 1.190 2.581 -7.304 -CIO H9 H H 0 -0.936 2.260 -8.102 -CIO H121 H H 0 -2.619 2.861 -9.958 -CIO H122 H H 0 -3.000 1.580 -9.104 -CIO H123 H H 0 -3.533 1.730 -10.589 -CIO H20 H H 0 2.741 1.086 -10.704 -CIO H15 H H 0 2.036 -0.654 -12.147 -CIO H161 H H 0 1.329 -1.673 -14.074 -CIO H162 H H 0 -0.090 -1.326 -13.408 -CIO H171 H H 0 -0.478 0.351 -14.832 -CIO H172 H H 0 0.550 -0.438 -15.768 -CIO H181 H H 0 0.941 2.007 -14.734 -CIO H182 H H 0 2.014 1.169 -15.571 -CIO H191 H H 0 3.127 0.579 -13.742 -CIO H192 H H 0 2.325 1.766 -13.019 +CIO O25 O25 O OC -1 7.774 5.828 -7.374 +CIO C23 C23 C C 0 7.328 4.658 -7.248 +CIO O24 O24 O O 0 7.989 3.729 -6.704 +CIO C4 C4 C CH1 0 5.926 4.384 -7.788 +CIO C5 C5 C CH2 0 5.938 3.358 -8.926 +CIO C6 C6 C CH2 0 4.533 3.037 -9.454 +CIO C3 C3 C CH2 0 4.953 3.965 -6.680 +CIO C2 C2 C CH2 0 3.551 3.642 -7.217 +CIO C1 C1 C CT 0 3.499 2.603 -8.378 +CIO C21 C21 C CSP 0 3.932 1.314 -7.760 +CIO N22 N22 N NSP 0 4.261 0.330 -7.289 +CIO C7 C7 C CR6 0 2.117 2.334 -9.041 +CIO C8 C8 C CR16 0 0.959 3.057 -8.714 +CIO C9 C9 C CR16 0 -0.264 2.803 -9.310 +CIO C10 C10 C CR6 0 -0.379 1.800 -10.266 +CIO O11 O11 O O 0 -1.495 1.402 -10.961 +CIO C12 C12 C CH3 0 -2.773 2.017 -10.756 +CIO C13 C13 C CR6 0 0.760 1.053 -10.613 +CIO C20 C20 C CR16 0 1.978 1.321 -9.998 +CIO O14 O14 O O 0 0.517 0.089 -11.575 +CIO C15 C15 C CH1 0 1.445 -0.865 -12.190 +CIO C16 C16 C CH2 0 0.650 -1.964 -12.887 +CIO C17 C17 C CH2 0 0.535 -1.545 -14.333 +CIO C18 C18 C CH2 0 1.452 -0.401 -14.564 +CIO C19 C19 C CH2 0 2.241 -0.183 -13.300 +CIO H4 H4 H H 0 5.591 5.232 -8.165 +CIO H51 H51 H H 0 6.360 2.529 -8.611 +CIO H52 H52 H H 0 6.482 3.706 -9.666 +CIO H61 H61 H H 0 4.621 2.317 -10.121 +CIO H62 H62 H H 0 4.188 3.832 -9.925 +CIO H31 H31 H H 0 4.879 4.694 -6.026 +CIO H32 H32 H H 0 5.310 3.180 -6.211 +CIO H21 H21 H H 0 3.145 4.486 -7.525 +CIO H22 H22 H H 0 3.002 3.309 -6.469 +CIO H8 H8 H H 0 1.002 3.741 -8.074 +CIO H9 H9 H H 0 -1.014 3.316 -9.062 +CIO H121 H121 H H 0 -3.043 1.906 -9.829 +CIO H122 H122 H H 0 -3.429 1.595 -11.335 +CIO H123 H123 H H 0 -2.717 2.963 -10.967 +CIO H20 H20 H H 0 2.735 0.821 -10.239 +CIO H15 H15 H H 0 2.055 -1.252 -11.501 +CIO H161 H161 H H 0 -0.242 -2.054 -12.482 +CIO H162 H162 H H 0 1.118 -2.826 -12.814 +CIO H171 H171 H H 0 -0.389 -1.283 -14.537 +CIO H172 H172 H H 0 0.774 -2.293 -14.922 +CIO H181 H181 H H 0 0.939 0.406 -14.788 +CIO H182 H182 H H 0 2.056 -0.596 -15.312 +CIO H191 H191 H H 0 3.137 -0.583 -13.378 +CIO H192 H192 H H 0 2.338 0.778 -13.114 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CIO O25 O(CC[6]O) +CIO C23 C(C[6]C[6]2H)(O)2 +CIO O24 O(CC[6]O) +CIO C4 C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>} +CIO C5 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<2>,1|C<3>,1|C<4>,2|H<1>} +CIO C6 C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(H)2{1|C<4>,3|C<3>,3|H<1>} +CIO C3 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<2>,1|C<3>,1|C<4>,2|H<1>} +CIO C2 C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(H)2{1|C<4>,3|C<3>,3|H<1>} +CIO C1 C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CN){1|C<4>,2|C<3>,6|H<1>} +CIO C21 C(C[6]C[6a]C[6]2)(N) +CIO N22 N(CC[6]) +CIO C7 C[6a](C[6a]C[6a]H)2(C[6]C[6]2C){1|C<3>,1|O<2>,2|C<4>,5|H<1>} +CIO C8 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>,1|O<2>,2|C<4>} +CIO C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|O<2>} +CIO C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,2|H<1>} +CIO O11 O(C[6a]C[6a]2)(CH3) +CIO C12 C(OC[6a])(H)3 +CIO C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC[5]){1|C<3>,1|C<4>,1|H<1>} +CIO C20 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>,1|O<2>,2|C<4>} +CIO O14 O(C[6a]C[6a]2)(C[5]C[5]2H) +CIO C15 C[5](C[5]C[5]HH)2(OC[6a])(H){4|H<1>} +CIO C16 C[5](C[5]C[5]HH)(C[5]C[5]HO)(H)2{4|H<1>} +CIO C17 C[5](C[5]C[5]HH)2(H)2{1|O<2>,3|H<1>} +CIO C18 C[5](C[5]C[5]HH)2(H)2{1|O<2>,3|H<1>} +CIO C19 C[5](C[5]C[5]HH)(C[5]C[5]HO)(H)2{4|H<1>} +CIO H4 H(C[6]C[6]2C) +CIO H51 H(C[6]C[6]2H) +CIO H52 H(C[6]C[6]2H) +CIO H61 H(C[6]C[6]2H) +CIO H62 H(C[6]C[6]2H) +CIO H31 H(C[6]C[6]2H) +CIO H32 H(C[6]C[6]2H) +CIO H21 H(C[6]C[6]2H) +CIO H22 H(C[6]C[6]2H) +CIO H8 H(C[6a]C[6a]2) +CIO H9 H(C[6a]C[6a]2) +CIO H121 H(CHHO) +CIO H122 H(CHHO) +CIO H123 H(CHHO) +CIO H20 H(C[6a]C[6a]2) +CIO H15 H(C[5]C[5]2O) +CIO H161 H(C[5]C[5]2H) +CIO H162 H(C[5]C[5]2H) +CIO H171 H(C[5]C[5]2H) +CIO H172 H(C[5]C[5]2H) +CIO H181 H(C[5]C[5]2H) +CIO H182 H(C[5]C[5]2H) +CIO H191 H(C[5]C[5]2H) +CIO H192 H(C[5]C[5]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CIO O25 C23 SINGLE n 1.207 0.0200 1.207 0.0200 -CIO C23 O24 DOUBLE n 1.207 0.0200 1.207 0.0200 -CIO C23 C4 SINGLE n 1.525 0.0129 1.525 0.0129 -CIO C4 C5 SINGLE n 1.520 0.0200 1.520 0.0200 -CIO C4 C3 SINGLE n 1.520 0.0200 1.520 0.0200 -CIO C5 C6 SINGLE n 1.515 0.0200 1.515 0.0200 -CIO C6 C1 SINGLE n 1.534 0.0100 1.534 0.0100 -CIO C3 C2 SINGLE n 1.515 0.0200 1.515 0.0200 -CIO C2 C1 SINGLE n 1.534 0.0100 1.534 0.0100 -CIO C1 C21 SINGLE n 1.487 0.0100 1.487 0.0100 -CIO C1 C7 SINGLE n 1.529 0.0100 1.529 0.0100 -CIO C21 N22 TRIPLE n 1.149 0.0200 1.149 0.0200 -CIO C7 C8 DOUBLE y 1.387 0.0107 1.387 0.0107 -CIO C7 C20 SINGLE y 1.387 0.0107 1.387 0.0107 -CIO C8 C9 SINGLE y 1.385 0.0100 1.385 0.0100 -CIO C9 C10 DOUBLE y 1.386 0.0100 1.386 0.0100 -CIO C10 O11 SINGLE n 1.364 0.0100 1.364 0.0100 -CIO C10 C13 SINGLE y 1.406 0.0100 1.406 0.0100 -CIO O11 C12 SINGLE n 1.424 0.0117 1.424 0.0117 -CIO C13 C20 DOUBLE y 1.388 0.0104 1.388 0.0104 -CIO C13 O14 SINGLE n 1.370 0.0110 1.370 0.0110 -CIO O14 C15 SINGLE n 1.446 0.0176 1.446 0.0176 -CIO C15 C16 SINGLE n 1.522 0.0200 1.522 0.0200 -CIO C15 C19 SINGLE n 1.522 0.0200 1.522 0.0200 -CIO C16 C17 SINGLE n 1.512 0.0200 1.512 0.0200 -CIO C17 C18 SINGLE n 1.488 0.0200 1.488 0.0200 -CIO C18 C19 SINGLE n 1.512 0.0200 1.512 0.0200 -CIO C4 H4 SINGLE n 1.089 0.0100 0.984 0.0110 -CIO C5 H51 SINGLE n 1.089 0.0100 0.980 0.0157 -CIO C5 H52 SINGLE n 1.089 0.0100 0.980 0.0157 -CIO C6 H61 SINGLE n 1.089 0.0100 0.986 0.0100 -CIO C6 H62 SINGLE n 1.089 0.0100 0.986 0.0100 -CIO C3 H31 SINGLE n 1.089 0.0100 0.980 0.0157 -CIO C3 H32 SINGLE n 1.089 0.0100 0.980 0.0157 -CIO C2 H21 SINGLE n 1.089 0.0100 0.986 0.0100 -CIO C2 H22 SINGLE n 1.089 0.0100 0.986 0.0100 -CIO C8 H8 SINGLE n 1.082 0.0130 0.941 0.0171 -CIO C9 H9 SINGLE n 1.082 0.0130 0.944 0.0200 -CIO C12 H121 SINGLE n 1.089 0.0100 0.971 0.0157 -CIO C12 H122 SINGLE n 1.089 0.0100 0.971 0.0157 -CIO C12 H123 SINGLE n 1.089 0.0100 0.971 0.0157 -CIO C20 H20 SINGLE n 1.082 0.0130 0.940 0.0137 -CIO C15 H15 SINGLE n 1.089 0.0100 0.995 0.0100 -CIO C16 H161 SINGLE n 1.089 0.0100 0.986 0.0108 -CIO C16 H162 SINGLE n 1.089 0.0100 0.986 0.0108 -CIO C17 H171 SINGLE n 1.089 0.0100 0.986 0.0110 -CIO C17 H172 SINGLE n 1.089 0.0100 0.986 0.0110 -CIO C18 H181 SINGLE n 1.089 0.0100 0.986 0.0110 -CIO C18 H182 SINGLE n 1.089 0.0100 0.986 0.0110 -CIO C19 H191 SINGLE n 1.089 0.0100 0.986 0.0108 -CIO C19 H192 SINGLE n 1.089 0.0100 0.986 0.0108 +CIO O25 C23 SINGLE n 1.257 0.0200 1.257 0.0200 +CIO C23 O24 DOUBLE n 1.257 0.0200 1.257 0.0200 +CIO C23 C4 SINGLE n 1.524 0.0100 1.524 0.0100 +CIO C4 C5 SINGLE n 1.524 0.0131 1.524 0.0131 +CIO C4 C3 SINGLE n 1.524 0.0131 1.524 0.0131 +CIO C5 C6 SINGLE n 1.525 0.0112 1.525 0.0112 +CIO C6 C1 SINGLE n 1.537 0.0115 1.537 0.0115 +CIO C3 C2 SINGLE n 1.525 0.0112 1.525 0.0112 +CIO C2 C1 SINGLE n 1.537 0.0115 1.537 0.0115 +CIO C1 C21 SINGLE n 1.490 0.0100 1.490 0.0100 +CIO C1 C7 SINGLE n 1.539 0.0100 1.539 0.0100 +CIO C21 N22 TRIPLE n 1.139 0.0100 1.139 0.0100 +CIO C7 C8 DOUBLE y 1.396 0.0100 1.396 0.0100 +CIO C7 C20 SINGLE y 1.389 0.0133 1.389 0.0133 +CIO C8 C9 SINGLE y 1.385 0.0100 1.385 0.0100 +CIO C9 C10 DOUBLE y 1.386 0.0102 1.386 0.0102 +CIO C10 O11 SINGLE n 1.364 0.0100 1.364 0.0100 +CIO C10 C13 SINGLE y 1.406 0.0100 1.406 0.0100 +CIO O11 C12 SINGLE n 1.424 0.0142 1.424 0.0142 +CIO C13 C20 DOUBLE y 1.386 0.0100 1.386 0.0100 +CIO C13 O14 SINGLE n 1.376 0.0100 1.376 0.0100 +CIO O14 C15 SINGLE n 1.461 0.0100 1.461 0.0100 +CIO C15 C16 SINGLE n 1.525 0.0154 1.525 0.0154 +CIO C15 C19 SINGLE n 1.525 0.0154 1.525 0.0154 +CIO C16 C17 SINGLE n 1.507 0.0200 1.507 0.0200 +CIO C17 C18 SINGLE n 1.481 0.0200 1.481 0.0200 +CIO C18 C19 SINGLE n 1.507 0.0200 1.507 0.0200 +CIO C4 H4 SINGLE n 1.092 0.0100 0.985 0.0123 +CIO C5 H51 SINGLE n 1.092 0.0100 0.982 0.0158 +CIO C5 H52 SINGLE n 1.092 0.0100 0.982 0.0158 +CIO C6 H61 SINGLE n 1.092 0.0100 0.986 0.0100 +CIO C6 H62 SINGLE n 1.092 0.0100 0.986 0.0100 +CIO C3 H31 SINGLE n 1.092 0.0100 0.982 0.0158 +CIO C3 H32 SINGLE n 1.092 0.0100 0.982 0.0158 +CIO C2 H21 SINGLE n 1.092 0.0100 0.986 0.0100 +CIO C2 H22 SINGLE n 1.092 0.0100 0.986 0.0100 +CIO C8 H8 SINGLE n 1.085 0.0150 0.941 0.0169 +CIO C9 H9 SINGLE n 1.085 0.0150 0.943 0.0178 +CIO C12 H121 SINGLE n 1.092 0.0100 0.971 0.0159 +CIO C12 H122 SINGLE n 1.092 0.0100 0.971 0.0159 +CIO C12 H123 SINGLE n 1.092 0.0100 0.971 0.0159 +CIO C20 H20 SINGLE n 1.085 0.0150 0.940 0.0172 +CIO C15 H15 SINGLE n 1.092 0.0100 0.998 0.0100 +CIO C16 H161 SINGLE n 1.092 0.0100 0.984 0.0100 +CIO C16 H162 SINGLE n 1.092 0.0100 0.984 0.0100 +CIO C17 H171 SINGLE n 1.092 0.0100 0.982 0.0100 +CIO C17 H172 SINGLE n 1.092 0.0100 0.982 0.0100 +CIO C18 H181 SINGLE n 1.092 0.0100 0.982 0.0100 +CIO C18 H182 SINGLE n 1.092 0.0100 0.982 0.0100 +CIO C19 H191 SINGLE n 1.092 0.0100 0.984 0.0100 +CIO C19 H192 SINGLE n 1.092 0.0100 0.984 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -138,102 +193,103 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CIO O25 C23 O24 123.403 1.50 -CIO O25 C23 C4 118.298 1.50 -CIO O24 C23 C4 118.298 1.50 -CIO C23 C4 C5 112.481 1.58 -CIO C23 C4 C3 112.481 1.58 -CIO C23 C4 H4 107.416 1.50 -CIO C5 C4 C3 110.899 2.07 -CIO C5 C4 H4 107.209 2.21 -CIO C3 C4 H4 107.209 2.21 -CIO C4 C5 C6 111.526 1.50 -CIO C4 C5 H51 109.258 1.50 -CIO C4 C5 H52 109.258 1.50 -CIO C6 C5 H51 109.388 1.50 -CIO C6 C5 H52 109.388 1.50 -CIO H51 C5 H52 107.919 1.50 -CIO C5 C6 C1 112.496 1.50 -CIO C5 C6 H61 109.388 1.50 -CIO C5 C6 H62 109.388 1.50 -CIO C1 C6 H61 109.152 1.50 -CIO C1 C6 H62 109.152 1.50 -CIO H61 C6 H62 107.799 1.50 -CIO C4 C3 C2 111.526 1.50 -CIO C4 C3 H31 109.258 1.50 -CIO C4 C3 H32 109.258 1.50 -CIO C2 C3 H31 109.388 1.50 -CIO C2 C3 H32 109.388 1.50 -CIO H31 C3 H32 107.919 1.50 -CIO C3 C2 C1 112.496 1.50 -CIO C3 C2 H21 109.388 1.50 -CIO C3 C2 H22 109.388 1.50 -CIO C1 C2 H21 109.152 1.50 -CIO C1 C2 H22 109.152 1.50 -CIO H21 C2 H22 107.799 1.50 -CIO C6 C1 C2 108.836 1.50 -CIO C6 C1 C21 108.226 2.24 -CIO C6 C1 C7 111.001 1.70 -CIO C2 C1 C21 108.226 2.24 -CIO C2 C1 C7 111.001 1.70 -CIO C21 C1 C7 109.012 1.50 -CIO C1 C21 N22 177.116 1.87 -CIO C1 C7 C8 120.689 1.50 -CIO C1 C7 C20 120.689 1.50 -CIO C8 C7 C20 118.623 1.50 -CIO C7 C8 C9 121.008 1.50 -CIO C7 C8 H8 119.683 1.50 -CIO C9 C8 H8 119.309 1.50 -CIO C8 C9 C10 120.058 1.50 -CIO C8 C9 H9 120.080 1.50 -CIO C10 C9 H9 119.862 1.50 -CIO C9 C10 O11 124.599 1.50 -CIO C9 C10 C13 119.651 1.50 -CIO O11 C10 C13 115.750 2.33 -CIO C10 O11 C12 117.276 1.50 -CIO O11 C12 H121 109.428 1.50 -CIO O11 C12 H122 109.428 1.50 -CIO O11 C12 H123 109.428 1.50 -CIO H121 C12 H122 109.509 1.50 -CIO H121 C12 H123 109.509 1.50 -CIO H122 C12 H123 109.509 1.50 -CIO C10 C13 C20 120.087 1.50 -CIO C10 C13 O14 118.486 2.46 -CIO C20 C13 O14 121.427 3.00 -CIO C7 C20 C13 120.573 1.50 -CIO C7 C20 H20 119.449 1.50 -CIO C13 C20 H20 119.978 1.50 -CIO C13 O14 C15 118.287 1.70 -CIO O14 C15 C16 108.459 2.51 -CIO O14 C15 C19 108.459 2.51 -CIO O14 C15 H15 110.694 1.50 -CIO C16 C15 C19 105.141 1.50 -CIO C16 C15 H15 111.313 1.50 -CIO C19 C15 H15 111.313 1.50 -CIO C15 C16 C17 105.200 1.50 -CIO C15 C16 H161 110.757 1.50 -CIO C15 C16 H162 110.757 1.50 -CIO C17 C16 H161 110.763 1.50 -CIO C17 C16 H162 110.763 1.50 -CIO H161 C16 H162 109.046 1.50 -CIO C16 C17 C18 106.171 2.25 -CIO C16 C17 H171 110.533 1.50 -CIO C16 C17 H172 110.533 1.50 -CIO C18 C17 H171 110.679 1.50 -CIO C18 C17 H172 110.679 1.50 -CIO H171 C17 H172 108.634 1.62 -CIO C17 C18 C19 106.171 2.25 -CIO C17 C18 H181 110.679 1.50 -CIO C17 C18 H182 110.679 1.50 -CIO C19 C18 H181 110.533 1.50 -CIO C19 C18 H182 110.533 1.50 -CIO H181 C18 H182 108.634 1.62 -CIO C15 C19 C18 105.200 1.50 -CIO C15 C19 H191 110.757 1.50 -CIO C15 C19 H192 110.757 1.50 -CIO C18 C19 H191 110.763 1.50 -CIO C18 C19 H192 110.763 1.50 -CIO H191 C19 H192 109.046 1.50 +CIO O25 C23 O24 123.385 1.50 +CIO O25 C23 C4 118.307 3.00 +CIO O24 C23 C4 118.307 3.00 +CIO C23 C4 C5 112.202 2.38 +CIO C23 C4 C3 112.202 2.38 +CIO C23 C4 H4 107.659 1.50 +CIO C5 C4 C3 110.500 1.50 +CIO C5 C4 H4 107.690 1.50 +CIO C3 C4 H4 107.690 1.50 +CIO C4 C5 C6 111.387 1.50 +CIO C4 C5 H51 109.346 1.50 +CIO C4 C5 H52 109.346 1.50 +CIO C6 C5 H51 109.066 1.50 +CIO C6 C5 H52 109.066 1.50 +CIO H51 C5 H52 107.916 1.50 +CIO C5 C6 C1 112.332 1.50 +CIO C5 C6 H61 108.788 1.50 +CIO C5 C6 H62 108.788 1.50 +CIO C1 C6 H61 109.152 1.50 +CIO C1 C6 H62 109.152 1.50 +CIO H61 C6 H62 107.765 1.50 +CIO C4 C3 C2 111.387 1.50 +CIO C4 C3 H31 109.346 1.50 +CIO C4 C3 H32 109.346 1.50 +CIO C2 C3 H31 109.066 1.50 +CIO C2 C3 H32 109.066 1.50 +CIO H31 C3 H32 107.916 1.50 +CIO C3 C2 C1 112.332 1.50 +CIO C3 C2 H21 108.788 1.50 +CIO C3 C2 H22 108.788 1.50 +CIO C1 C2 H21 109.152 1.50 +CIO C1 C2 H22 109.152 1.50 +CIO H21 C2 H22 107.765 1.50 +CIO C6 C1 C2 107.597 1.50 +CIO C6 C1 C21 108.356 3.00 +CIO C6 C1 C7 112.035 3.00 +CIO C2 C1 C21 108.356 3.00 +CIO C2 C1 C7 112.035 3.00 +CIO C21 C1 C7 108.192 1.50 +CIO C1 C21 N22 180.000 3.00 +CIO C1 C7 C8 120.761 1.57 +CIO C1 C7 C20 120.761 1.57 +CIO C8 C7 C20 118.479 1.50 +CIO C7 C8 C9 121.723 1.50 +CIO C7 C8 H8 119.243 1.50 +CIO C9 C8 H8 119.034 1.50 +CIO C8 C9 C10 119.950 1.50 +CIO C8 C9 H9 120.129 1.50 +CIO C10 C9 H9 119.921 1.50 +CIO C9 C10 O11 124.641 1.50 +CIO C9 C10 C13 119.501 1.50 +CIO O11 C10 C13 115.858 3.00 +CIO C10 O11 C12 117.201 1.50 +CIO O11 C12 H121 109.437 1.50 +CIO O11 C12 H122 109.437 1.50 +CIO O11 C12 H123 109.437 1.50 +CIO H121 C12 H122 109.501 1.55 +CIO H121 C12 H123 109.501 1.55 +CIO H122 C12 H123 109.501 1.55 +CIO C10 C13 C20 119.933 1.50 +CIO C10 C13 O14 118.673 3.00 +CIO C20 C13 O14 121.394 3.00 +CIO C7 C20 C13 120.415 1.50 +CIO C7 C20 H20 119.534 1.50 +CIO C13 C20 H20 120.051 1.50 +CIO C13 O14 C15 118.178 3.00 +CIO O14 C15 C16 109.074 3.00 +CIO O14 C15 C19 109.074 3.00 +CIO O14 C15 H15 110.734 1.50 +CIO C16 C15 C19 105.388 1.50 +CIO C16 C15 H15 111.242 1.50 +CIO C19 C15 H15 111.242 1.50 +CIO C15 C16 C17 105.302 1.83 +CIO C15 C16 H161 110.684 1.50 +CIO C15 C16 H162 110.684 1.50 +CIO C17 C16 H161 110.755 1.50 +CIO C17 C16 H162 110.755 1.50 +CIO H161 C16 H162 108.941 1.50 +CIO C16 C17 C18 105.821 3.00 +CIO C16 C17 H171 110.585 1.50 +CIO C16 C17 H172 110.585 1.50 +CIO C18 C17 H171 110.565 1.50 +CIO C18 C17 H172 110.565 1.50 +CIO H171 C17 H172 108.604 1.88 +CIO C17 C18 C19 105.821 3.00 +CIO C17 C18 H181 110.565 1.50 +CIO C17 C18 H182 110.565 1.50 +CIO C19 C18 H181 110.585 1.50 +CIO C19 C18 H182 110.585 1.50 +CIO H181 C18 H182 108.604 1.88 +CIO C15 C19 C18 105.302 1.83 +CIO C15 C19 H191 110.684 1.50 +CIO C15 C19 H192 110.684 1.50 +CIO C18 C19 H191 110.755 1.50 +CIO C18 C19 H192 110.755 1.50 +CIO H191 C19 H192 108.941 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -244,29 +300,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CIO const_sp2_sp2_3 C1 C7 C8 C9 180.000 5.0 2 -CIO const_22 C13 C20 C7 C1 180.000 10.0 2 -CIO const_sp2_sp2_5 C7 C8 C9 C10 0.000 5.0 2 -CIO const_11 O11 C10 C9 C8 180.000 10.0 2 -CIO sp2_sp2_1 C9 C10 O11 C12 180.000 5.0 2 -CIO const_16 O11 C10 C13 O14 0.000 10.0 2 -CIO sp3_sp3_92 H121 C12 O11 C10 -60.000 10.0 3 -CIO const_19 O14 C13 C20 C7 180.000 10.0 2 -CIO sp2_sp2_3 C10 C13 O14 C15 180.000 5.0 2 -CIO sp3_sp3_95 C16 C15 O14 C13 180.000 10.0 3 -CIO sp2_sp3_2 O25 C23 C4 C5 120.000 10.0 6 -CIO sp3_sp3_7 O14 C15 C16 C17 180.000 10.0 3 -CIO sp3_sp3_101 O14 C15 C19 C18 60.000 10.0 3 -CIO sp3_sp3_10 C15 C16 C17 C18 -60.000 10.0 3 -CIO sp3_sp3_19 C16 C17 C18 C19 60.000 10.0 3 -CIO sp3_sp3_28 C17 C18 C19 C15 -60.000 10.0 3 -CIO sp3_sp3_43 C23 C4 C5 C6 180.000 10.0 3 -CIO sp3_sp3_83 C2 C3 C4 C23 -60.000 10.0 3 -CIO sp3_sp3_46 C4 C5 C6 C1 -60.000 10.0 3 -CIO sp3_sp3_61 C21 C1 C6 C5 180.000 10.0 3 -CIO sp3_sp3_73 C1 C2 C3 C4 60.000 10.0 3 -CIO sp3_sp3_67 C21 C1 C2 C3 180.000 10.0 3 -CIO sp2_sp3_7 C8 C7 C1 C21 150.000 10.0 6 +CIO const_0 C1 C7 C8 C9 180.000 0.0 1 +CIO const_1 C13 C20 C7 C1 180.000 0.0 1 +CIO const_2 C7 C8 C9 C10 0.000 0.0 1 +CIO const_3 O11 C10 C9 C8 180.000 0.0 1 +CIO sp2_sp2_1 C9 C10 O11 C12 180.000 5.0 2 +CIO const_4 O11 C10 C13 O14 0.000 0.0 1 +CIO sp2_sp3_1 H121 C12 O11 C10 -60.000 20.0 3 +CIO const_5 O14 C13 C20 C7 180.000 0.0 1 +CIO sp2_sp2_2 C10 C13 O14 C15 180.000 5.0 2 +CIO sp2_sp3_2 C16 C15 O14 C13 180.000 20.0 3 +CIO sp2_sp3_3 O25 C23 C4 C5 120.000 20.0 6 +CIO sp3_sp3_1 O14 C15 C16 C17 180.000 10.0 3 +CIO sp3_sp3_2 O14 C15 C19 C18 60.000 10.0 3 +CIO sp3_sp3_3 C15 C16 C17 C18 -60.000 10.0 3 +CIO sp3_sp3_4 C16 C17 C18 C19 60.000 10.0 3 +CIO sp3_sp3_5 C17 C18 C19 C15 -60.000 10.0 3 +CIO sp3_sp3_6 C23 C4 C5 C6 180.000 10.0 3 +CIO sp3_sp3_7 C2 C3 C4 C23 -60.000 10.0 3 +CIO sp3_sp3_8 C4 C5 C6 C1 -60.000 10.0 3 +CIO sp3_sp3_9 C21 C1 C6 C5 180.000 10.0 3 +CIO sp3_sp3_10 C1 C2 C3 C4 60.000 10.0 3 +CIO sp3_sp3_11 C21 C1 C2 C3 180.000 10.0 3 +CIO sp2_sp3_4 C8 C7 C1 C21 150.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -275,49 +332,75 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CIO chir_1 C4 C23 C5 C3 both -CIO chir_2 C1 C21 C7 C6 both -CIO chir_3 C15 O14 C16 C19 both +CIO chir_1 C4 C23 C5 C3 both +CIO chir_2 C1 C21 C7 C6 both +CIO chir_3 C15 O14 C16 C19 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CIO plan-1 C1 0.020 -CIO plan-1 C10 0.020 -CIO plan-1 C13 0.020 -CIO plan-1 C20 0.020 -CIO plan-1 C7 0.020 -CIO plan-1 C8 0.020 -CIO plan-1 C9 0.020 -CIO plan-1 H20 0.020 -CIO plan-1 H8 0.020 -CIO plan-1 H9 0.020 -CIO plan-1 O11 0.020 -CIO plan-1 O14 0.020 -CIO plan-2 C23 0.020 -CIO plan-2 C4 0.020 -CIO plan-2 O24 0.020 -CIO plan-2 O25 0.020 +CIO plan-1 C1 0.020 +CIO plan-1 C10 0.020 +CIO plan-1 C13 0.020 +CIO plan-1 C20 0.020 +CIO plan-1 C7 0.020 +CIO plan-1 C8 0.020 +CIO plan-1 C9 0.020 +CIO plan-1 H20 0.020 +CIO plan-1 H8 0.020 +CIO plan-1 H9 0.020 +CIO plan-1 O11 0.020 +CIO plan-1 O14 0.020 +CIO plan-2 C23 0.020 +CIO plan-2 C4 0.020 +CIO plan-2 O24 0.020 +CIO plan-2 O25 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CIO ring-1 C7 YES +CIO ring-1 C8 YES +CIO ring-1 C9 YES +CIO ring-1 C10 YES +CIO ring-1 C13 YES +CIO ring-1 C20 YES +CIO ring-2 C15 NO +CIO ring-2 C16 NO +CIO ring-2 C17 NO +CIO ring-2 C18 NO +CIO ring-2 C19 NO +CIO ring-3 C4 NO +CIO ring-3 C5 NO +CIO ring-3 C6 NO +CIO ring-3 C3 NO +CIO ring-3 C2 NO +CIO ring-3 C1 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -CIO SMILES ACDLabs 10.04 O=C(O)C3CCC(C#N)(c2cc(OC1CCCC1)c(OC)cc2)CC3 -CIO SMILES_CANONICAL CACTVS 3.341 COc1ccc(cc1OC2CCCC2)[C@]3(CC[C@@H](CC3)C(O)=O)C#N -CIO SMILES CACTVS 3.341 COc1ccc(cc1OC2CCCC2)[C]3(CC[CH](CC3)C(O)=O)C#N -CIO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1OC2CCCC2)C3(CCC(CC3)C(=O)O)C#N -CIO SMILES "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1OC2CCCC2)C3(CCC(CC3)C(=O)O)C#N -CIO InChI InChI 1.03 InChI=1S/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)/t14-,20- -CIO InChIKey InChI 1.03 CFBUZOUXXHZCFB-OYOVHJISSA-N +CIO SMILES ACDLabs 10.04 "O=C(O)C3CCC(C#N)(c2cc(OC1CCCC1)c(OC)cc2)CC3" +CIO SMILES_CANONICAL CACTVS 3.341 "COc1ccc(cc1OC2CCCC2)[C@]3(CC[C@@H](CC3)C(O)=O)C#N" +CIO SMILES CACTVS 3.341 "COc1ccc(cc1OC2CCCC2)[C]3(CC[CH](CC3)C(O)=O)C#N" +CIO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1OC2CCCC2)C3(CCC(CC3)C(=O)O)C#N" +CIO SMILES "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1OC2CCCC2)C3(CCC(CC3)C(=O)O)C#N" +CIO InChI InChI 1.03 "InChI=1S/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)/t14-,20-" +CIO InChIKey InChI 1.03 CFBUZOUXXHZCFB-OYOVHJISSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CIO acedrg 243 "dictionary generator" -CIO acedrg_database 11 "data source" -CIO rdkit 2017.03.2 "Chemoinformatics tool" -CIO refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CIO acedrg 326 "dictionary generator" +CIO acedrg_database 12 "data source" +CIO rdkit 2023.03.3 "Chemoinformatics tool" +CIO servalcat 0.4.120 'optimization tool' diff --git a/c/CLJ.cif b/c/CLJ.cif index 1e6f0e3ea..96080db23 100644 --- a/c/CLJ.cif +++ b/c/CLJ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,298 +7,437 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CLJ CLJ "Calicheamicin alpha3I" NON-POLYMER 132 73 . -# +CLJ CLJ "Calicheamicin alpha3I" NON-POLYMER 132 73 . + data_comp_CLJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CLJ C1 C CR6 0 -32.716 5.746 -3.845 -CLJ I1 I I 0 -30.411 -2.612 -1.230 -CLJ N1 N NH1 0 -34.051 3.903 -2.960 -CLJ O1 O O 0 -32.334 6.070 -2.717 -CLJ S1 S S2 0 -37.145 6.952 -7.756 -CLJ C2 C CR6 0 -33.630 4.645 -4.070 -CLJ N2 N NT1 0 -32.002 1.074 -10.035 -CLJ O2 O O 0 -32.087 2.940 -2.269 -CLJ S2 S S2 0 -36.312 8.339 -6.524 -CLJ C3 C CR6 0 -34.072 4.323 -5.409 -CLJ O3 O O2 0 -34.038 2.588 -1.173 -CLJ S3 S S2 0 -34.812 9.232 -7.572 -CLJ C4 C CR6 0 -33.891 5.273 -6.388 -CLJ O4 O OH1 0 -32.207 6.795 -7.382 -CLJ S4 S S2 0 -27.891 -2.035 -7.180 -CLJ C5 C CT 0 -32.483 5.875 -6.364 -CLJ O5 O O2 0 -35.322 2.674 -6.903 -CLJ C6 C CH2 0 -32.195 6.544 -5.011 -CLJ O6 O O2 0 -29.097 0.251 -1.024 -CLJ C7 C C 0 -33.274 3.126 -2.139 -CLJ O7 O O2 0 -27.273 1.570 -2.603 -CLJ C8 C CH3 0 -33.657 2.909 0.193 -CLJ O8 O O2 0 -26.248 0.325 -4.906 -CLJ C9 C CSP 0 -31.552 4.724 -6.559 -CLJ O9 O O 0 -25.975 -2.888 -5.633 -CLJ C10 C CSP 0 -30.789 3.765 -6.106 -CLJ O10 O O2 0 -31.432 -1.292 -8.729 -CLJ C11 C C1 0 -30.327 2.458 -5.727 -CLJ O11 O OH1 0 -28.015 0.767 -8.055 -CLJ C12 C C1 0 -31.163 1.379 -5.285 -CLJ O12 O O2 0 -31.600 -0.135 -10.721 -CLJ C13 C CSP 0 -32.621 1.434 -5.122 -CLJ O13 O O2 0 -34.753 2.958 -9.124 -CLJ C14 C CSP 0 -33.869 2.045 -5.104 -CLJ O14 O OH1 0 -33.367 0.149 -7.402 -CLJ C15 C CH1 0 -34.857 3.027 -5.600 -CLJ O15 O OH1 0 -35.653 0.441 -10.168 -CLJ C16 C C1 0 -34.739 5.599 -7.382 -CLJ C17 C CH2 0 -36.238 5.403 -7.383 -CLJ C18 C CH3 0 -35.660 10.252 -8.785 -CLJ C19 C CR6 0 -29.014 -1.660 -2.487 -CLJ C20 C CR6 0 -28.592 -0.368 -2.155 -CLJ C21 C CR6 0 -27.669 0.300 -2.965 -CLJ C22 C CR6 0 -27.165 -0.327 -4.099 -CLJ C23 C CR6 0 -27.583 -1.624 -4.449 -CLJ C24 C CR6 0 -28.517 -2.301 -3.628 -CLJ C25 C CH3 0 -27.887 2.628 -3.335 -CLJ C26 C CH3 0 -24.896 0.265 -4.459 -CLJ C27 C C 0 -27.007 -2.250 -5.668 -CLJ C28 C CH3 0 -28.989 -3.700 -3.961 -CLJ C29 C CH1 0 -29.452 -1.059 -7.301 -CLJ C30 C CH1 0 -30.599 -1.976 -7.764 -CLJ C31 C CH1 0 -30.760 -0.972 -9.952 -CLJ C32 C CH2 0 -29.434 -0.283 -9.690 -CLJ C33 C CH1 0 -29.288 0.142 -8.239 -CLJ C34 C CH3 0 -31.511 -2.415 -6.642 -CLJ C35 C CH1 0 -33.415 1.356 -10.356 -CLJ C36 C CH1 0 -33.776 2.836 -10.164 -CLJ C37 C CH1 0 -34.392 2.316 -7.912 -CLJ C38 C CH1 0 -34.428 0.798 -8.105 -CLJ C39 C CH1 0 -34.354 0.416 -9.585 -CLJ C40 C CH3 0 -34.359 3.527 -11.384 -CLJ C41 C CH1 0 -28.294 0.279 0.143 -CLJ O16 O O2 0 -28.112 -1.036 0.632 -CLJ C42 C CH1 0 -29.016 1.138 1.176 -CLJ C43 C CH1 0 -28.284 1.084 2.517 -CLJ C44 C CH1 0 -27.308 -1.129 1.831 -CLJ C45 C CH1 0 -27.985 -0.352 2.955 -CLJ O17 O OH1 0 -30.359 0.692 1.361 -CLJ O18 O OH1 0 -27.151 -0.356 4.112 -CLJ O19 O O2 0 -27.040 1.775 2.389 -CLJ C46 C CH3 0 -27.079 3.167 2.691 -CLJ C47 C CH3 0 -27.148 -2.600 2.135 -CLJ HN1 H H 0 -34.898 3.949 -2.768 -CLJ HN2 H H 0 -31.430 1.703 -10.358 -CLJ HO4 H H 0 -32.673 7.502 -7.302 -CLJ H6 H H 0 -31.223 6.662 -4.902 -CLJ H6A H H 0 -32.615 7.434 -4.989 -CLJ H8 H H 0 -33.695 3.881 0.327 -CLJ H8A H H 0 -32.746 2.589 0.369 -CLJ H8B H H 0 -34.275 2.472 0.802 -CLJ H11 H H 0 -29.374 2.333 -5.799 -CLJ HO11 H H 0 -28.049 1.575 -8.397 -CLJ H12 H H 0 -30.748 0.547 -5.071 -CLJ HO14 H H 0 -32.654 0.595 -7.459 -CLJ H15 H H 0 -35.651 3.032 -4.994 -CLJ HO15 H H 0 -36.037 1.164 -9.977 -CLJ H16 H H 0 -34.369 6.045 -8.132 -CLJ H17 H H 0 -36.484 4.747 -8.059 -CLJ H17A H H 0 -36.538 5.087 -6.515 -CLJ H18 H H 0 -36.614 10.191 -8.643 -CLJ H18A H H 0 -35.443 9.939 -9.673 -CLJ H18B H H 0 -35.374 11.170 -8.685 -CLJ H25 H H 0 -27.620 2.574 -4.268 -CLJ H25A H H 0 -27.602 3.482 -2.966 -CLJ H25B H H 0 -28.854 2.551 -3.266 -CLJ H26 H H 0 -24.826 0.671 -3.579 -CLJ H26A H H 0 -24.328 0.746 -5.083 -CLJ H26B H H 0 -24.610 -0.663 -4.411 -CLJ H28 H H 0 -28.582 -4.015 -4.782 -CLJ H28A H H 0 -29.954 -3.700 -4.068 -CLJ H28B H H 0 -28.748 -4.303 -3.239 -CLJ H29 H H 0 -29.654 -0.709 -6.395 -CLJ H30 H H 0 -30.215 -2.781 -8.193 -CLJ H31 H H 0 -30.584 -1.814 -10.439 -CLJ H32 H H 0 -29.354 0.519 -10.277 -CLJ H32A H H 0 -28.693 -0.908 -9.923 -CLJ H33 H H 0 -29.989 0.808 -8.034 -CLJ H34 H H 0 -31.036 -3.031 -6.061 -CLJ H34A H H 0 -32.291 -2.860 -7.013 -CLJ H34B H H 0 -31.795 -1.642 -6.129 -CLJ H35 H H 0 -33.540 1.158 -11.318 -CLJ H36 H H 0 -32.971 3.319 -9.885 -CLJ H37 H H 0 -33.499 2.603 -7.661 -CLJ H38 H H 0 -35.282 0.462 -7.739 -CLJ H39 H H 0 -34.002 -0.508 -9.655 -CLJ H40 H H 0 -33.758 3.416 -12.139 -CLJ H40A H H 0 -34.472 4.473 -11.199 -CLJ H40B H H 0 -35.221 3.135 -11.599 -CLJ H47 H H 0 -27.411 0.673 -0.063 -CLJ H48 H H 0 -29.040 2.073 0.860 -CLJ H49 H H 0 -28.839 1.526 3.208 -CLJ H50 H H 0 -26.418 -0.736 1.657 -CLJ H51 H H 0 -28.837 -0.798 3.176 -CLJ H52 H H 0 -30.375 -0.145 1.455 -CLJ H53 H H 0 -27.553 0.021 4.750 -CLJ H54 H H 0 -27.767 3.597 2.158 -CLJ H55 H H 0 -26.217 3.566 2.489 -CLJ H56 H H 0 -27.278 3.288 3.634 -CLJ H57 H H 0 -27.987 -2.954 2.474 -CLJ H58 H H 0 -26.454 -2.719 2.804 -CLJ H59 H H 0 -26.901 -3.074 1.325 +CLJ C1 C1 C CR6 0 11.622 -2.094 1.535 +CLJ I1 I1 I I 0 -9.163 -2.107 -2.804 +CLJ N1 N1 N NH1 0 9.755 -3.495 0.997 +CLJ O1 O1 O O 0 12.304 -3.108 1.488 +CLJ S1 S1 S S2 0 7.142 3.040 1.516 +CLJ C2 C2 C CR6 0 10.163 -2.123 1.215 +CLJ N2 N2 N N31 0 2.114 -1.468 -1.602 +CLJ O2 O2 O O 0 7.574 -3.669 1.666 +CLJ S2 S2 S S2 0 8.006 4.799 2.068 +CLJ C3 C3 C CR6 0 9.381 -0.869 1.217 +CLJ O3 O3 O O 0 8.493 -5.434 0.674 +CLJ S3 S3 S S2 0 8.765 5.645 0.379 +CLJ C4 C4 C CR6 0 9.949 0.336 1.762 +CLJ O4 O4 O OH1 0 12.135 1.431 2.484 +CLJ S4 S4 S S2 0 -3.573 2.227 -2.747 +CLJ C5 C5 C CT 0 11.517 0.439 1.711 +CLJ O5 O5 O O2 0 6.789 -0.753 1.065 +CLJ C6 C6 C CH2 0 12.292 -0.839 2.017 +CLJ O6 O6 O O 0 -8.909 -0.737 0.490 +CLJ C7 C7 C C 0 8.537 -4.159 1.124 +CLJ O7 O7 O O 0 -7.518 0.849 1.335 +CLJ C8 C8 C CH3 0 9.544 -6.060 -0.101 +CLJ O8 O8 O O 0 -5.669 2.377 -0.082 +CLJ C9 C9 C CSP 0 11.641 0.855 0.298 +CLJ O9 O9 O O 0 -5.469 2.030 -4.283 +CLJ C10 C10 C CSP 0 11.454 1.274 -0.805 +CLJ O10 O10 O O2 0 -0.869 0.097 -0.418 +CLJ C11 C11 C C1 0 10.930 1.793 -2.028 +CLJ O11 O11 O OH1 0 -1.350 0.952 -3.826 +CLJ C12 C12 C C1 0 9.617 1.597 -2.325 +CLJ O12 O12 O O2 0 0.752 -1.482 -1.067 +CLJ C13 C13 C CSP 0 8.787 0.836 -1.446 +CLJ O13 O13 O O2 0 5.467 -1.186 -0.908 +CLJ C14 C14 C CSP 0 8.313 0.107 -0.625 +CLJ O14 O14 O OH1 0 4.520 -1.488 2.655 +CLJ C15 C15 C CH1 0 8.057 -0.900 0.428 +CLJ O15 O15 O OH1 0 1.958 -0.932 1.327 +CLJ C16 C16 C C1 0 9.367 1.465 2.240 +CLJ C17 C17 C CH2 0 7.945 1.817 2.614 +CLJ C18 C18 C CH3 0 7.308 6.032 -0.630 +CLJ C19 C19 C CR6 0 -7.992 -0.597 -1.906 +CLJ C20 C20 C CR6 0 -8.066 -0.320 -0.543 +CLJ C21 C21 C CR6 0 -7.230 0.658 -0.008 +CLJ C22 C22 C CR6 0 -6.284 1.344 -0.777 +CLJ C23 C23 C CR6 0 -6.217 1.060 -2.184 +CLJ C24 C24 C CR6 0 -7.089 0.073 -2.735 +CLJ C25 C25 C CH3 0 -6.911 1.702 2.315 +CLJ C26 C26 C CH3 0 -5.229 3.690 -0.463 +CLJ C27 C27 C C 0 -5.237 1.755 -3.127 +CLJ C28 C28 C CH3 0 -6.971 -0.350 -4.185 +CLJ C29 C29 C CH1 0 -2.783 0.882 -1.785 +CLJ C30 C30 C CH1 0 -1.730 1.237 -0.700 +CLJ C31 C31 C CH1 0 -0.174 -0.469 -1.540 +CLJ C32 C32 C CH2 0 -1.197 -1.012 -2.513 +CLJ C33 C33 C CH1 0 -2.134 0.105 -2.977 +CLJ C34 C34 C CH3 0 -2.295 1.623 0.652 +CLJ C35 C35 C CH1 0 3.015 -0.609 -0.780 +CLJ C36 C36 C CH1 0 4.378 -0.310 -1.442 +CLJ C37 C37 C CH1 0 5.636 -1.368 0.534 +CLJ C38 C38 C CH1 0 4.426 -0.899 1.360 +CLJ C39 C39 C CH1 0 3.146 -1.270 0.605 +CLJ C40 C40 C CH3 0 4.892 1.173 -1.372 +CLJ C41 C41 C CH1 0 -10.262 -1.191 0.367 +CLJ O16 O16 O O2 0 -11.021 0.025 0.304 +CLJ C42 C42 C CH1 0 -10.619 -2.207 1.454 +CLJ C43 C43 C CH1 0 -12.007 -1.878 2.050 +CLJ C44 C44 C CH1 0 -11.676 0.609 1.482 +CLJ C45 C45 C CH1 0 -12.042 -0.431 2.555 +CLJ O17 O17 O OH1 0 -9.614 -2.257 2.474 +CLJ O18 O18 O OH1 0 -13.338 -0.150 3.088 +CLJ O19 O19 O O2 0 -13.077 -1.989 1.107 +CLJ C46 C46 C CH3 0 -13.815 -3.207 0.969 +CLJ C47 C47 C CH3 0 -10.768 1.709 1.993 +CLJ HN1 HN1 H H 0 10.448 -3.987 0.815 +CLJ HN2 HN2 H H 0 2.062 -1.234 -2.483 +CLJ HO4 HO4 H H 0 12.955 1.543 2.280 +CLJ H6 H6 H H 0 13.190 -0.777 1.631 +CLJ H6A H6A H H 0 12.388 -0.920 2.989 +CLJ H8 H8 H H 0 9.772 -5.497 -0.858 +CLJ H8A H8A H H 0 9.228 -6.917 -0.432 +CLJ H8B H8B H H 0 10.319 -6.212 0.463 +CLJ H11 H11 H H 0 11.482 2.283 -2.624 +CLJ HO11 HO11 H H 0 -1.829 1.544 -4.187 +CLJ H12 H12 H H 0 9.254 1.954 -3.126 +CLJ HO14 HO14 H H 0 3.929 -1.188 3.174 +CLJ H15 H15 H H 0 8.029 -1.779 -0.033 +CLJ HO15 HO15 H H 0 1.906 -1.379 2.039 +CLJ H16 H16 H H 0 9.952 2.189 2.429 +CLJ H17 H17 H H 0 7.391 1.002 2.633 +CLJ H17A H17A H H 0 7.929 2.200 3.535 +CLJ H18 H18 H H 0 7.592 6.457 -1.460 +CLJ H18A H18A H H 0 6.723 6.638 -0.138 +CLJ H18B H18B H H 0 6.825 5.210 -0.833 +CLJ H25 H25 H H 0 -5.958 1.522 2.361 +CLJ H25A H25A H H 0 -7.312 1.529 3.182 +CLJ H25B H25B H H 0 -7.058 2.632 2.075 +CLJ H26 H26 H H 0 -4.270 3.701 -0.577 +CLJ H26A H26A H H 0 -5.471 4.320 0.234 +CLJ H26B H26B H H 0 -5.661 3.949 -1.293 +CLJ H28 H28 H H 0 -7.331 -1.236 -4.316 +CLJ H28A H28A H H 0 -6.038 -0.381 -4.451 +CLJ H28B H28B H H 0 -7.451 0.278 -4.751 +CLJ H29 H29 H H 0 -3.471 0.286 -1.399 +CLJ H30 H30 H H 0 -1.165 1.978 -1.038 +CLJ H31 H31 H H 0 0.349 0.264 -1.968 +CLJ H32 H32 H H 0 -1.723 -1.718 -2.067 +CLJ H32A H32A H H 0 -0.742 -1.411 -3.294 +CLJ H33 H33 H H 0 -2.853 -0.290 -3.534 +CLJ H34 H34 H H 0 -2.824 2.427 0.570 +CLJ H34A H34A H H 0 -1.564 1.785 1.271 +CLJ H34B H34B H H 0 -2.851 0.901 0.994 +CLJ H35 H35 H H 0 2.551 0.292 -0.703 +CLJ H36 H36 H H 0 4.251 -0.502 -2.393 +CLJ H37 H37 H H 0 5.723 -2.325 0.628 +CLJ H38 H38 H H 0 4.468 0.081 1.463 +CLJ H39 H39 H H 0 3.161 -2.260 0.473 +CLJ H40 H40 H H 0 4.235 1.761 -1.780 +CLJ H40A H40A H H 0 5.733 1.247 -1.855 +CLJ H40B H40B H H 0 5.027 1.438 -0.448 +CLJ H47 H47 H H 0 -10.389 -1.656 -0.483 +CLJ H48 H48 H H 0 -10.664 -3.104 1.036 +CLJ H49 H49 H H 0 -12.182 -2.473 2.809 +CLJ H50 H50 H H 0 -12.514 1.034 1.174 +CLJ H51 H51 H H 0 -11.408 -0.354 3.320 +CLJ H52 H52 H H 0 -9.766 -2.877 3.025 +CLJ H53 H53 H H 0 -13.364 0.597 3.477 +CLJ H54 H54 H H 0 -14.491 -3.096 0.284 +CLJ H55 H55 H H 0 -14.251 -3.423 1.808 +CLJ H56 H56 H H 0 -13.220 -3.926 0.713 +CLJ H57 H57 H H 0 -11.203 2.178 2.726 +CLJ H58 H58 H H 0 -10.583 2.336 1.274 +CLJ H59 H59 H H 0 -9.935 1.323 2.307 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CLJ C1 C[6](C[6]C[6]HH)(C[6]C[6]N)(O){1|C<2>,1|C<3>,1|C<4>,1|O<2>} +CLJ I1 I(C[6a]C[6a]2) +CLJ N1 N(C[6]C[6]2)(COO)(H) +CLJ O1 O(C[6]C[6]2) +CLJ S1 S(CCHH)(SS) +CLJ C2 C[6](C[6]C[6]C)(C[6]C[6]O)(NCH){1|C<3>,1|C<4>,2|H<1>} +CLJ N2 N(C[6]C[6]2H)(OC[6])(H) +CLJ O2 O(CNO) +CLJ S2 S(SC)2 +CLJ C3 C[6](C[6]C[6]C)(C[6]C[6]N)(CCHO){1|C<2>,1|C<4>,1|O<1>,1|O<2>} +CLJ O3 O(CH3)(CNO) +CLJ S3 S(CH3)(SS) +CLJ C4 C[6](C[6]C[6]CO)(C[6]C[6]C)(CCH){1|C<3>,1|N<3>,2|H<1>} +CLJ O4 O(C[6]C[6]2C)(H) +CLJ S4 S(C[6]C[6]2H)(CC[6a]O) +CLJ C5 C[6](C[6]C[6]HH)(C[6]C[6]C)(CC)(OH){1|C<3>,1|C<4>,1|O<1>} +CLJ O5 O(C[6]C[6]O[6]H)(CC[6]CH) +CLJ C6 C[6](C[6]C[6]CO)(C[6]C[6]O)(H)2{1|N<3>,2|C<3>} +CLJ O6 O(C[6]C[6]O[6]H)(C[6a]C[6a]2) +CLJ C7 C(NC[6]H)(OC)(O) +CLJ O7 O(C[6a]C[6a]2)(CH3) +CLJ C8 C(OC)(H)3 +CLJ O8 O(C[6a]C[6a]2)(CH3) +CLJ C9 C(C[6]C[6]2O)(CC) +CLJ O9 O(CC[6a]S) +CLJ C10 C(CC[6])(CCH) +CLJ O10 O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|S<2>,3|H<1>} +CLJ C11 C(CCH)(CC)(H) +CLJ O11 O(C[6]C[6]2H)(H) +CLJ C12 C(CCH)(CC)(H) +CLJ O12 O(C[6]C[6]O[6]H)(NC[6]H) +CLJ C13 C(CCH)(CC) +CLJ O13 O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|N<3>,1|O<2>,2|H<1>} +CLJ C14 C(CC[6]HO)(CC) +CLJ O14 O(C[6]C[6]2H)(H) +CLJ C15 C(C[6]C[6]2)(OC[6])(CC)(H) +CLJ O15 O(C[6]C[6]2H)(H) +CLJ C16 C(C[6]C[6]2)(CHHS)(H) +CLJ C17 C(CC[6]H)(SS)(H)2 +CLJ C18 C(SS)(H)3 +CLJ C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(I){1|O<2>,2|C<3>} +CLJ C20 C[6a](C[6a]C[6a]I)(C[6a]C[6a]O)(OC[6]){1|C<3>,1|C<4>,1|O<2>} +CLJ C21 C[6a](C[6a]C[6a]O)2(OC){1|I<1>,2|C<3>} +CLJ C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|O<2>} +CLJ C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(COS){1|C<3>,1|I<1>,1|O<2>} +CLJ C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]I)(CH3){1|C<3>,2|O<2>} +CLJ C25 C(OC[6a])(H)3 +CLJ C26 C(OC[6a])(H)3 +CLJ C27 C(C[6a]C[6a]2)(SC[6])(O) +CLJ C28 C(C[6a]C[6a]2)(H)3 +CLJ C29 C[6](C[6]C[6]HO)(C[6]O[6]CH)(SC)(H){1|C<4>,2|H<1>} +CLJ C30 C[6](C[6]C[6]HS)(O[6]C[6])(CH3)(H){1|C<4>,2|H<1>,2|O<2>} +CLJ C31 C[6](C[6]C[6]HH)(O[6]C[6])(ON)(H){1|O<2>,2|C<4>,2|H<1>} +CLJ C32 C[6](C[6]C[6]HO)(C[6]O[6]HO)(H)2{1|C<4>,1|H<1>,1|S<2>} +CLJ C33 C[6](C[6]C[6]HH)(C[6]C[6]HS)(OH)(H){1|C<4>,2|H<1>,2|O<2>} +CLJ C34 C(C[6]C[6]O[6]H)(H)3 +CLJ C35 C[6](C[6]C[6]HO)(C[6]O[6]CH)(NHO)(H){1|C<4>,1|H<1>,1|O<2>} +CLJ C36 C[6](C[6]C[6]HN)(O[6]C[6])(CH3)(H){1|C<4>,2|H<1>,2|O<2>} +CLJ C37 C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>} +CLJ C38 C[6](C[6]C[6]HO)(C[6]O[6]HO)(OH)(H){1|C<4>,1|H<1>,1|N<3>} +CLJ C39 C[6](C[6]C[6]HN)(C[6]C[6]HO)(OH)(H){1|C<4>,2|H<1>,2|O<2>} +CLJ C40 C(C[6]C[6]O[6]H)(H)3 +CLJ C41 C[6](C[6]C[6]HO)(O[6]C[6])(OC[6a])(H){1|O<2>,2|C<4>,2|H<1>} +CLJ O16 O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>} +CLJ C42 C[6](C[6]C[6]HO)(C[6]O[6]HO)(OH)(H){1|C<4>,1|H<1>,1|O<2>} +CLJ C43 C[6](C[6]C[6]HO)2(OC)(H){1|C<4>,2|H<1>,2|O<2>} +CLJ C44 C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H){1|C<4>,2|H<1>,2|O<2>} +CLJ C45 C[6](C[6]C[6]HO)(C[6]O[6]CH)(OH)(H){1|C<4>,1|H<1>,1|O<2>} +CLJ O17 O(C[6]C[6]2H)(H) +CLJ O18 O(C[6]C[6]2H)(H) +CLJ O19 O(C[6]C[6]2H)(CH3) +CLJ C46 C(OC[6])(H)3 +CLJ C47 C(C[6]C[6]O[6]H)(H)3 +CLJ HN1 H(NC[6]C) +CLJ HN2 H(NC[6]O) +CLJ HO4 H(OC[6]) +CLJ H6 H(C[6]C[6]2H) +CLJ H6A H(C[6]C[6]2H) +CLJ H8 H(CHHO) +CLJ H8A H(CHHO) +CLJ H8B H(CHHO) +CLJ H11 H(CCC) +CLJ HO11 H(OC[6]) +CLJ H12 H(CCC) +CLJ HO14 H(OC[6]) +CLJ H15 H(CC[6]CO) +CLJ HO15 H(OC[6]) +CLJ H16 H(CC[6]C) +CLJ H17 H(CCHS) +CLJ H17A H(CCHS) +CLJ H18 H(CHHS) +CLJ H18A H(CHHS) +CLJ H18B H(CHHS) +CLJ H25 H(CHHO) +CLJ H25A H(CHHO) +CLJ H25B H(CHHO) +CLJ H26 H(CHHO) +CLJ H26A H(CHHO) +CLJ H26B H(CHHO) +CLJ H28 H(CC[6a]HH) +CLJ H28A H(CC[6a]HH) +CLJ H28B H(CC[6a]HH) +CLJ H29 H(C[6]C[6]2S) +CLJ H30 H(C[6]C[6]O[6]C) +CLJ H31 H(C[6]C[6]O[6]O) +CLJ H32 H(C[6]C[6]2H) +CLJ H32A H(C[6]C[6]2H) +CLJ H33 H(C[6]C[6]2O) +CLJ H34 H(CC[6]HH) +CLJ H34A H(CC[6]HH) +CLJ H34B H(CC[6]HH) +CLJ H35 H(C[6]C[6]2N) +CLJ H36 H(C[6]C[6]O[6]C) +CLJ H37 H(C[6]C[6]O[6]O) +CLJ H38 H(C[6]C[6]2O) +CLJ H39 H(C[6]C[6]2O) +CLJ H40 H(CC[6]HH) +CLJ H40A H(CC[6]HH) +CLJ H40B H(CC[6]HH) +CLJ H47 H(C[6]C[6]O[6]O) +CLJ H48 H(C[6]C[6]2O) +CLJ H49 H(C[6]C[6]2O) +CLJ H50 H(C[6]C[6]O[6]C) +CLJ H51 H(C[6]C[6]2O) +CLJ H52 H(OC[6]) +CLJ H53 H(OC[6]) +CLJ H54 H(CHHO) +CLJ H55 H(CHHO) +CLJ H56 H(CHHO) +CLJ H57 H(CC[6]HH) +CLJ H58 H(CC[6]HH) +CLJ H59 H(CC[6]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CLJ C1 C6 SINGLE n 1.505 0.0100 1.505 0.0100 -CLJ C1 O1 DOUBLE n 1.230 0.0200 1.230 0.0200 -CLJ N1 C2 SINGLE n 1.392 0.0131 1.392 0.0131 -CLJ N1 C7 SINGLE n 1.365 0.0120 1.365 0.0120 -CLJ S1 S2 SINGLE n 2.034 0.0120 2.034 0.0120 -CLJ C1 C2 SINGLE n 1.426 0.0200 1.426 0.0200 -CLJ N2 O12 SINGLE n 1.443 0.0142 1.443 0.0142 -CLJ O2 C7 DOUBLE n 1.208 0.0112 1.208 0.0112 -CLJ S2 S3 SINGLE n 2.034 0.0120 2.034 0.0120 -CLJ C2 C3 DOUBLE n 1.385 0.0200 1.385 0.0200 -CLJ C3 C4 SINGLE n 1.353 0.0129 1.353 0.0129 -CLJ O3 C8 SINGLE n 1.443 0.0101 1.443 0.0101 -CLJ C4 C5 SINGLE n 1.513 0.0124 1.513 0.0124 -CLJ S4 C27 SINGLE n 1.762 0.0200 1.762 0.0200 -CLJ O4 C5 SINGLE n 1.396 0.0100 1.396 0.0100 -CLJ C5 C9 SINGLE n 1.478 0.0100 1.478 0.0100 -CLJ C5 C6 SINGLE n 1.522 0.0171 1.522 0.0171 -CLJ O5 C15 SINGLE n 1.394 0.0200 1.394 0.0200 -CLJ O3 C7 SINGLE n 1.340 0.0123 1.340 0.0123 -CLJ O7 C25 SINGLE n 1.424 0.0117 1.424 0.0117 -CLJ O8 C22 SINGLE n 1.383 0.0100 1.383 0.0100 -CLJ O8 C26 SINGLE n 1.424 0.0117 1.424 0.0117 -CLJ C9 C10 TRIPLE n 1.188 0.0200 1.188 0.0200 -CLJ O9 C27 DOUBLE n 1.213 0.0100 1.213 0.0100 -CLJ O10 C30 SINGLE n 1.439 0.0172 1.439 0.0172 -CLJ C10 C11 SINGLE n 1.423 0.0100 1.423 0.0100 -CLJ C11 C12 DOUBLE n 1.355 0.0200 1.355 0.0200 -CLJ O12 C31 SINGLE n 1.403 0.0200 1.403 0.0200 -CLJ C12 C13 SINGLE n 1.426 0.0200 1.426 0.0200 -CLJ O13 C36 SINGLE n 1.429 0.0100 1.429 0.0100 -CLJ O13 C37 SINGLE n 1.415 0.0124 1.415 0.0124 -CLJ C13 C14 TRIPLE n 1.208 0.0200 1.208 0.0200 -CLJ C3 C15 SINGLE n 1.507 0.0148 1.507 0.0148 -CLJ C14 C15 SINGLE n 1.470 0.0140 1.470 0.0140 -CLJ O15 C39 SINGLE n 1.421 0.0106 1.421 0.0106 -CLJ C4 C16 DOUBLE n 1.335 0.0100 1.335 0.0100 -CLJ S1 C17 SINGLE n 1.834 0.0100 1.834 0.0100 -CLJ C16 C17 SINGLE n 1.508 0.0117 1.508 0.0117 -CLJ S3 C18 SINGLE n 1.796 0.0189 1.796 0.0189 -CLJ I1 C19 SINGLE n 2.104 0.0106 2.104 0.0106 -CLJ C19 C20 DOUBLE y 1.395 0.0100 1.395 0.0100 -CLJ O6 C20 SINGLE n 1.383 0.0100 1.383 0.0100 -CLJ O7 C21 SINGLE n 1.377 0.0100 1.377 0.0100 -CLJ C20 C21 SINGLE y 1.395 0.0100 1.395 0.0100 -CLJ C21 C22 DOUBLE y 1.387 0.0100 1.387 0.0100 -CLJ C22 C23 SINGLE y 1.399 0.0100 1.399 0.0100 -CLJ C23 C24 DOUBLE y 1.403 0.0100 1.403 0.0100 -CLJ C19 C24 SINGLE y 1.392 0.0100 1.392 0.0100 -CLJ C23 C27 SINGLE n 1.475 0.0184 1.475 0.0184 -CLJ C24 C28 SINGLE n 1.508 0.0100 1.508 0.0100 -CLJ S4 C29 SINGLE n 1.835 0.0200 1.835 0.0200 -CLJ C29 C30 SINGLE n 1.525 0.0153 1.525 0.0153 -CLJ C30 C34 SINGLE n 1.510 0.0100 1.510 0.0100 -CLJ O10 C31 SINGLE n 1.422 0.0172 1.422 0.0172 -CLJ C31 C32 SINGLE n 1.507 0.0154 1.507 0.0154 -CLJ C32 C33 SINGLE n 1.516 0.0124 1.516 0.0124 -CLJ O11 C33 SINGLE n 1.428 0.0123 1.428 0.0123 -CLJ C29 C33 SINGLE n 1.522 0.0151 1.522 0.0151 -CLJ N2 C35 SINGLE n 1.473 0.0119 1.473 0.0119 -CLJ C35 C36 SINGLE n 1.528 0.0100 1.528 0.0100 -CLJ C36 C40 SINGLE n 1.518 0.0129 1.518 0.0129 -CLJ O5 C37 SINGLE n 1.403 0.0143 1.403 0.0143 -CLJ O14 C38 SINGLE n 1.425 0.0110 1.425 0.0110 -CLJ C37 C38 SINGLE n 1.523 0.0106 1.523 0.0106 -CLJ C35 C39 SINGLE n 1.532 0.0100 1.532 0.0100 -CLJ C38 C39 SINGLE n 1.526 0.0100 1.526 0.0100 -CLJ O6 C41 SINGLE n 1.413 0.0141 1.413 0.0141 -CLJ C41 O16 SINGLE n 1.413 0.0112 1.413 0.0112 -CLJ C41 C42 SINGLE n 1.520 0.0127 1.520 0.0127 -CLJ C42 C43 SINGLE n 1.522 0.0154 1.522 0.0154 -CLJ O16 C44 SINGLE n 1.445 0.0100 1.445 0.0100 -CLJ C43 C45 SINGLE n 1.522 0.0154 1.522 0.0154 -CLJ C44 C45 SINGLE n 1.523 0.0102 1.523 0.0102 -CLJ C42 O17 SINGLE n 1.425 0.0112 1.425 0.0112 -CLJ C45 O18 SINGLE n 1.425 0.0176 1.425 0.0176 -CLJ C43 O19 SINGLE n 1.427 0.0100 1.427 0.0100 -CLJ O19 C46 SINGLE n 1.422 0.0156 1.422 0.0156 -CLJ C44 C47 SINGLE n 1.510 0.0100 1.510 0.0100 -CLJ N1 HN1 SINGLE n 1.016 0.0100 0.869 0.0103 -CLJ N2 HN2 SINGLE n 1.036 0.0160 0.909 0.0200 -CLJ O4 HO4 SINGLE n 0.970 0.0120 0.848 0.0200 -CLJ C6 H6 SINGLE n 1.089 0.0100 0.980 0.0165 -CLJ C6 H6A SINGLE n 1.089 0.0100 0.980 0.0165 -CLJ C8 H8 SINGLE n 1.089 0.0100 0.970 0.0175 -CLJ C8 H8A SINGLE n 1.089 0.0100 0.970 0.0175 -CLJ C8 H8B SINGLE n 1.089 0.0100 0.970 0.0175 -CLJ C11 H11 SINGLE n 1.082 0.0130 0.949 0.0165 -CLJ O11 HO11 SINGLE n 0.970 0.0120 0.841 0.0200 -CLJ C12 H12 SINGLE n 1.082 0.0130 0.949 0.0165 -CLJ O14 HO14 SINGLE n 0.970 0.0120 0.841 0.0200 -CLJ C15 H15 SINGLE n 1.089 0.0100 0.996 0.0100 -CLJ O15 HO15 SINGLE n 0.970 0.0120 0.841 0.0200 -CLJ C16 H16 SINGLE n 1.082 0.0130 0.949 0.0187 -CLJ C17 H17 SINGLE n 1.089 0.0100 0.974 0.0194 -CLJ C17 H17A SINGLE n 1.089 0.0100 0.974 0.0194 -CLJ C18 H18 SINGLE n 1.089 0.0100 0.966 0.0169 -CLJ C18 H18A SINGLE n 1.089 0.0100 0.966 0.0169 -CLJ C18 H18B SINGLE n 1.089 0.0100 0.966 0.0169 -CLJ C25 H25 SINGLE n 1.089 0.0100 0.971 0.0157 -CLJ C25 H25A SINGLE n 1.089 0.0100 0.971 0.0157 -CLJ C25 H25B SINGLE n 1.089 0.0100 0.971 0.0157 -CLJ C26 H26 SINGLE n 1.089 0.0100 0.971 0.0157 -CLJ C26 H26A SINGLE n 1.089 0.0100 0.971 0.0157 -CLJ C26 H26B SINGLE n 1.089 0.0100 0.971 0.0157 -CLJ C28 H28 SINGLE n 1.089 0.0100 0.971 0.0135 -CLJ C28 H28A SINGLE n 1.089 0.0100 0.971 0.0135 -CLJ C28 H28B SINGLE n 1.089 0.0100 0.971 0.0135 -CLJ C29 H29 SINGLE n 1.089 0.0100 0.992 0.0100 -CLJ C30 H30 SINGLE n 1.089 0.0100 0.989 0.0172 -CLJ C31 H31 SINGLE n 1.089 0.0100 0.989 0.0183 -CLJ C32 H32 SINGLE n 1.089 0.0100 0.997 0.0200 -CLJ C32 H32A SINGLE n 1.089 0.0100 0.997 0.0200 -CLJ C33 H33 SINGLE n 1.089 0.0100 0.989 0.0181 -CLJ C34 H34 SINGLE n 1.089 0.0100 0.971 0.0171 -CLJ C34 H34A SINGLE n 1.089 0.0100 0.971 0.0171 -CLJ C34 H34B SINGLE n 1.089 0.0100 0.971 0.0171 -CLJ C35 H35 SINGLE n 1.089 0.0100 0.988 0.0199 -CLJ C36 H36 SINGLE n 1.089 0.0100 0.979 0.0100 -CLJ C37 H37 SINGLE n 1.089 0.0100 0.971 0.0193 -CLJ C38 H38 SINGLE n 1.089 0.0100 0.987 0.0141 -CLJ C39 H39 SINGLE n 1.089 0.0100 0.992 0.0104 -CLJ C40 H40 SINGLE n 1.089 0.0100 0.971 0.0171 -CLJ C40 H40A SINGLE n 1.089 0.0100 0.971 0.0171 -CLJ C40 H40B SINGLE n 1.089 0.0100 0.971 0.0171 -CLJ C41 H47 SINGLE n 1.089 0.0100 0.988 0.0176 -CLJ C42 H48 SINGLE n 1.089 0.0100 0.987 0.0140 -CLJ C43 H49 SINGLE n 1.089 0.0100 0.989 0.0181 -CLJ C44 H50 SINGLE n 1.089 0.0100 0.989 0.0117 -CLJ C45 H51 SINGLE n 1.089 0.0100 0.986 0.0131 -CLJ O17 H52 SINGLE n 0.970 0.0120 0.841 0.0200 -CLJ O18 H53 SINGLE n 0.970 0.0120 0.841 0.0200 -CLJ C46 H54 SINGLE n 1.089 0.0100 0.971 0.0146 -CLJ C46 H55 SINGLE n 1.089 0.0100 0.971 0.0146 -CLJ C46 H56 SINGLE n 1.089 0.0100 0.971 0.0146 -CLJ C47 H57 SINGLE n 1.089 0.0100 0.971 0.0171 -CLJ C47 H58 SINGLE n 1.089 0.0100 0.971 0.0171 -CLJ C47 H59 SINGLE n 1.089 0.0100 0.971 0.0171 +CLJ C1 C6 SINGLE n 1.505 0.0100 1.505 0.0100 +CLJ C1 O1 DOUBLE n 1.222 0.0100 1.222 0.0100 +CLJ N1 C2 SINGLE n 1.392 0.0190 1.392 0.0190 +CLJ N1 C7 SINGLE n 1.365 0.0136 1.365 0.0136 +CLJ S1 S2 SINGLE n 2.036 0.0125 2.036 0.0125 +CLJ C1 C2 SINGLE n 1.482 0.0142 1.482 0.0142 +CLJ N2 O12 SINGLE n 1.443 0.0153 1.443 0.0153 +CLJ O2 C7 DOUBLE n 1.212 0.0109 1.212 0.0109 +CLJ S2 S3 SINGLE n 2.036 0.0125 2.036 0.0125 +CLJ C2 C3 DOUBLE n 1.396 0.0200 1.396 0.0200 +CLJ C3 C4 SINGLE n 1.356 0.0179 1.356 0.0179 +CLJ O3 C8 SINGLE n 1.443 0.0100 1.443 0.0100 +CLJ C4 C5 SINGLE n 1.530 0.0167 1.530 0.0167 +CLJ S4 C27 SINGLE n 1.760 0.0200 1.760 0.0200 +CLJ O4 C5 SINGLE n 1.394 0.0117 1.394 0.0117 +CLJ C5 C9 SINGLE n 1.476 0.0104 1.476 0.0104 +CLJ C5 C6 SINGLE n 1.523 0.0192 1.523 0.0192 +CLJ O5 C15 SINGLE n 1.399 0.0200 1.399 0.0200 +CLJ O3 C7 SINGLE n 1.339 0.0105 1.339 0.0105 +CLJ O7 C25 SINGLE n 1.424 0.0142 1.424 0.0142 +CLJ O8 C22 SINGLE n 1.382 0.0100 1.382 0.0100 +CLJ O8 C26 SINGLE n 1.424 0.0142 1.424 0.0142 +CLJ C9 C10 TRIPLE n 1.195 0.0100 1.195 0.0100 +CLJ O9 C27 DOUBLE n 1.209 0.0100 1.209 0.0100 +CLJ O10 C30 SINGLE n 1.444 0.0119 1.444 0.0119 +CLJ C10 C11 SINGLE n 1.426 0.0100 1.426 0.0100 +CLJ C11 C12 DOUBLE n 1.344 0.0200 1.344 0.0200 +CLJ O12 C31 SINGLE n 1.437 0.0200 1.437 0.0200 +CLJ C12 C13 SINGLE n 1.426 0.0100 1.426 0.0100 +CLJ O13 C36 SINGLE n 1.453 0.0200 1.453 0.0200 +CLJ O13 C37 SINGLE n 1.425 0.0144 1.425 0.0144 +CLJ C13 C14 TRIPLE n 1.195 0.0100 1.195 0.0100 +CLJ C3 C15 SINGLE n 1.521 0.0109 1.521 0.0109 +CLJ C14 C15 SINGLE n 1.473 0.0130 1.473 0.0130 +CLJ O15 C39 SINGLE n 1.428 0.0105 1.428 0.0105 +CLJ C4 C16 DOUBLE n 1.338 0.0100 1.338 0.0100 +CLJ S1 C17 SINGLE n 1.830 0.0128 1.830 0.0128 +CLJ C16 C17 SINGLE n 1.507 0.0136 1.507 0.0136 +CLJ S3 C18 SINGLE n 1.814 0.0130 1.814 0.0130 +CLJ I1 C19 SINGLE n 2.105 0.0100 2.105 0.0100 +CLJ C19 C20 DOUBLE y 1.388 0.0123 1.388 0.0123 +CLJ O6 C20 SINGLE n 1.377 0.0151 1.377 0.0151 +CLJ O7 C21 SINGLE n 1.377 0.0100 1.377 0.0100 +CLJ C20 C21 SINGLE y 1.396 0.0100 1.396 0.0100 +CLJ C21 C22 DOUBLE y 1.387 0.0100 1.387 0.0100 +CLJ C22 C23 SINGLE y 1.397 0.0148 1.397 0.0148 +CLJ C23 C24 DOUBLE y 1.408 0.0118 1.408 0.0118 +CLJ C19 C24 SINGLE y 1.392 0.0109 1.392 0.0109 +CLJ C23 C27 SINGLE n 1.492 0.0161 1.492 0.0161 +CLJ C24 C28 SINGLE n 1.506 0.0109 1.506 0.0109 +CLJ S4 C29 SINGLE n 1.829 0.0100 1.829 0.0100 +CLJ C29 C30 SINGLE n 1.532 0.0125 1.532 0.0125 +CLJ C30 C34 SINGLE n 1.513 0.0119 1.513 0.0119 +CLJ O10 C31 SINGLE n 1.420 0.0181 1.420 0.0181 +CLJ C31 C32 SINGLE n 1.508 0.0115 1.508 0.0115 +CLJ C32 C33 SINGLE n 1.522 0.0115 1.522 0.0115 +CLJ O11 C33 SINGLE n 1.428 0.0100 1.428 0.0100 +CLJ C29 C33 SINGLE n 1.528 0.0161 1.528 0.0161 +CLJ N2 C35 SINGLE n 1.475 0.0131 1.475 0.0131 +CLJ C35 C36 SINGLE n 1.530 0.0100 1.530 0.0100 +CLJ C36 C40 SINGLE n 1.534 0.0200 1.534 0.0200 +CLJ O5 C37 SINGLE n 1.399 0.0109 1.399 0.0109 +CLJ O14 C38 SINGLE n 1.424 0.0100 1.424 0.0100 +CLJ C37 C38 SINGLE n 1.529 0.0100 1.529 0.0100 +CLJ C35 C39 SINGLE n 1.529 0.0100 1.529 0.0100 +CLJ C38 C39 SINGLE n 1.520 0.0137 1.520 0.0137 +CLJ O6 C41 SINGLE n 1.414 0.0158 1.414 0.0158 +CLJ C41 O16 SINGLE n 1.415 0.0113 1.415 0.0113 +CLJ C41 C42 SINGLE n 1.520 0.0100 1.520 0.0100 +CLJ C42 C43 SINGLE n 1.521 0.0157 1.521 0.0157 +CLJ O16 C44 SINGLE n 1.438 0.0140 1.438 0.0140 +CLJ C43 C45 SINGLE n 1.527 0.0100 1.527 0.0100 +CLJ C44 C45 SINGLE n 1.524 0.0100 1.524 0.0100 +CLJ C42 O17 SINGLE n 1.425 0.0136 1.425 0.0136 +CLJ C45 O18 SINGLE n 1.426 0.0100 1.426 0.0100 +CLJ C43 O19 SINGLE n 1.420 0.0100 1.420 0.0100 +CLJ O19 C46 SINGLE n 1.419 0.0153 1.419 0.0153 +CLJ C44 C47 SINGLE n 1.509 0.0100 1.509 0.0100 +CLJ N1 HN1 SINGLE n 1.013 0.0120 0.872 0.0100 +CLJ N2 HN2 SINGLE n 1.018 0.0520 0.902 0.0200 +CLJ O4 HO4 SINGLE n 0.972 0.0180 0.846 0.0200 +CLJ C6 H6 SINGLE n 1.092 0.0100 0.980 0.0174 +CLJ C6 H6A SINGLE n 1.092 0.0100 0.980 0.0174 +CLJ C8 H8 SINGLE n 1.092 0.0100 0.971 0.0163 +CLJ C8 H8A SINGLE n 1.092 0.0100 0.971 0.0163 +CLJ C8 H8B SINGLE n 1.092 0.0100 0.971 0.0163 +CLJ C11 H11 SINGLE n 1.085 0.0150 0.949 0.0200 +CLJ O11 HO11 SINGLE n 0.972 0.0180 0.840 0.0200 +CLJ C12 H12 SINGLE n 1.085 0.0150 0.949 0.0200 +CLJ O14 HO14 SINGLE n 0.972 0.0180 0.840 0.0200 +CLJ C15 H15 SINGLE n 1.092 0.0100 0.995 0.0100 +CLJ O15 HO15 SINGLE n 0.972 0.0180 0.840 0.0200 +CLJ C16 H16 SINGLE n 1.085 0.0150 0.952 0.0188 +CLJ C17 H17 SINGLE n 1.092 0.0100 0.997 0.0200 +CLJ C17 H17A SINGLE n 1.092 0.0100 0.997 0.0200 +CLJ C18 H18 SINGLE n 1.092 0.0100 0.975 0.0110 +CLJ C18 H18A SINGLE n 1.092 0.0100 0.975 0.0110 +CLJ C18 H18B SINGLE n 1.092 0.0100 0.975 0.0110 +CLJ C25 H25 SINGLE n 1.092 0.0100 0.971 0.0159 +CLJ C25 H25A SINGLE n 1.092 0.0100 0.971 0.0159 +CLJ C25 H25B SINGLE n 1.092 0.0100 0.971 0.0159 +CLJ C26 H26 SINGLE n 1.092 0.0100 0.971 0.0159 +CLJ C26 H26A SINGLE n 1.092 0.0100 0.971 0.0159 +CLJ C26 H26B SINGLE n 1.092 0.0100 0.971 0.0159 +CLJ C28 H28 SINGLE n 1.092 0.0100 0.972 0.0144 +CLJ C28 H28A SINGLE n 1.092 0.0100 0.972 0.0144 +CLJ C28 H28B SINGLE n 1.092 0.0100 0.972 0.0144 +CLJ C29 H29 SINGLE n 1.092 0.0100 0.987 0.0177 +CLJ C30 H30 SINGLE n 1.092 0.0100 0.990 0.0160 +CLJ C31 H31 SINGLE n 1.092 0.0100 0.993 0.0173 +CLJ C32 H32 SINGLE n 1.092 0.0100 0.987 0.0100 +CLJ C32 H32A SINGLE n 1.092 0.0100 0.987 0.0100 +CLJ C33 H33 SINGLE n 1.092 0.0100 0.991 0.0158 +CLJ C34 H34 SINGLE n 1.092 0.0100 0.972 0.0143 +CLJ C34 H34A SINGLE n 1.092 0.0100 0.972 0.0143 +CLJ C34 H34B SINGLE n 1.092 0.0100 0.972 0.0143 +CLJ C35 H35 SINGLE n 1.092 0.0100 1.017 0.0145 +CLJ C36 H36 SINGLE n 1.092 0.0100 0.979 0.0100 +CLJ C37 H37 SINGLE n 1.092 0.0100 0.968 0.0200 +CLJ C38 H38 SINGLE n 1.092 0.0100 0.985 0.0159 +CLJ C39 H39 SINGLE n 1.092 0.0100 0.996 0.0168 +CLJ C40 H40 SINGLE n 1.092 0.0100 0.972 0.0143 +CLJ C40 H40A SINGLE n 1.092 0.0100 0.972 0.0143 +CLJ C40 H40B SINGLE n 1.092 0.0100 0.972 0.0143 +CLJ C41 H47 SINGLE n 1.092 0.0100 0.993 0.0195 +CLJ C42 H48 SINGLE n 1.092 0.0100 0.990 0.0166 +CLJ C43 H49 SINGLE n 1.092 0.0100 0.980 0.0100 +CLJ C44 H50 SINGLE n 1.092 0.0100 0.988 0.0102 +CLJ C45 H51 SINGLE n 1.092 0.0100 0.995 0.0100 +CLJ O17 H52 SINGLE n 0.972 0.0180 0.840 0.0200 +CLJ O18 H53 SINGLE n 0.972 0.0180 0.840 0.0200 +CLJ C46 H54 SINGLE n 1.092 0.0100 0.968 0.0164 +CLJ C46 H55 SINGLE n 1.092 0.0100 0.968 0.0164 +CLJ C46 H56 SINGLE n 1.092 0.0100 0.968 0.0164 +CLJ C47 H57 SINGLE n 1.092 0.0100 0.972 0.0143 +CLJ C47 H58 SINGLE n 1.092 0.0100 0.972 0.0143 +CLJ C47 H59 SINGLE n 1.092 0.0100 0.972 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -307,249 +445,250 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CLJ C6 C1 O1 118.780 1.93 -CLJ C6 C1 C2 119.150 3.00 -CLJ O1 C1 C2 122.070 1.80 -CLJ C2 N1 C7 126.738 1.53 -CLJ C2 N1 HN1 116.681 1.50 -CLJ C7 N1 HN1 116.581 1.50 -CLJ S2 S1 C17 104.459 2.07 -CLJ N1 C2 C1 120.517 2.97 -CLJ N1 C2 C3 120.206 1.94 -CLJ C1 C2 C3 119.277 1.50 -CLJ O12 N2 C35 107.266 2.92 -CLJ O12 N2 HN2 104.778 3.00 -CLJ C35 N2 HN2 112.476 3.00 -CLJ S1 S2 S3 106.811 1.50 -CLJ C2 C3 C4 118.387 1.50 -CLJ C2 C3 C15 120.807 2.28 -CLJ C4 C3 C15 120.807 2.28 -CLJ C8 O3 C7 115.576 1.50 -CLJ S2 S3 C18 104.459 2.07 -CLJ C3 C4 C5 119.043 3.00 -CLJ C3 C4 C16 122.133 2.41 -CLJ C5 C4 C16 118.823 3.00 -CLJ C5 O4 HO4 109.130 3.00 -CLJ C27 S4 C29 120.000 3.00 -CLJ C4 C5 O4 109.527 2.40 -CLJ C4 C5 C9 108.942 2.57 -CLJ C4 C5 C6 112.021 2.38 -CLJ O4 C5 C9 109.070 2.23 -CLJ O4 C5 C6 109.247 2.43 -CLJ C9 C5 C6 109.549 1.94 -CLJ C15 O5 C37 114.605 1.66 -CLJ C1 C6 C5 112.021 2.38 -CLJ C1 C6 H6 108.626 1.50 -CLJ C1 C6 H6A 108.626 1.50 -CLJ C5 C6 H6 109.200 1.50 -CLJ C5 C6 H6A 109.200 1.50 -CLJ H6 C6 H6A 107.992 1.50 -CLJ C20 O6 C41 117.658 1.58 -CLJ N1 C7 O2 125.614 1.50 -CLJ N1 C7 O3 109.091 1.50 -CLJ O2 C7 O3 125.285 1.50 -CLJ C25 O7 C21 114.431 1.50 -CLJ O3 C8 H8 109.384 1.50 -CLJ O3 C8 H8A 109.384 1.50 -CLJ O3 C8 H8B 109.384 1.50 -CLJ H8 C8 H8A 109.532 1.53 -CLJ H8 C8 H8B 109.532 1.53 -CLJ H8A C8 H8B 109.532 1.53 -CLJ C22 O8 C26 114.628 1.85 -CLJ C5 C9 C10 176.950 1.93 -CLJ C9 C10 C11 180.000 3.00 -CLJ C30 O10 C31 113.152 1.70 -CLJ C10 C11 C12 121.532 2.85 -CLJ C10 C11 H11 118.256 1.50 -CLJ C12 C11 H11 120.212 1.60 -CLJ C33 O11 HO11 109.099 3.00 -CLJ C11 C12 C13 121.955 1.96 -CLJ C11 C12 H12 118.952 1.60 -CLJ C13 C12 H12 119.093 1.79 -CLJ N2 O12 C31 109.471 3.00 -CLJ C12 C13 C14 173.864 2.06 -CLJ C36 O13 C37 113.152 1.70 -CLJ C13 C14 C15 180.000 3.00 -CLJ C38 O14 HO14 109.126 2.06 -CLJ O5 C15 C3 108.863 2.53 -CLJ O5 C15 C14 109.984 1.89 -CLJ O5 C15 H15 107.476 3.00 -CLJ C3 C15 C14 109.471 3.00 -CLJ C3 C15 H15 109.112 1.81 -CLJ C14 C15 H15 109.370 1.50 -CLJ C39 O15 HO15 108.064 2.53 -CLJ C4 C16 C17 123.033 3.00 -CLJ C4 C16 H16 117.804 1.50 -CLJ C17 C16 H16 119.163 1.50 -CLJ S1 C17 C16 111.968 3.00 -CLJ S1 C17 H17 107.117 3.00 -CLJ S1 C17 H17A 107.117 3.00 -CLJ C16 C17 H17 109.364 1.50 -CLJ C16 C17 H17A 109.364 1.50 -CLJ H17 C17 H17A 108.193 1.80 -CLJ S3 C18 H18 109.066 1.50 -CLJ S3 C18 H18A 109.066 1.50 -CLJ S3 C18 H18B 109.066 1.50 -CLJ H18 C18 H18A 109.484 1.50 -CLJ H18 C18 H18B 109.484 1.50 -CLJ H18A C18 H18B 109.484 1.50 -CLJ I1 C19 C20 119.368 1.50 -CLJ I1 C19 C24 120.059 2.37 -CLJ C20 C19 C24 120.573 1.50 -CLJ C19 C20 O6 120.244 3.00 -CLJ C19 C20 C21 120.278 1.50 -CLJ O6 C20 C21 119.477 3.00 -CLJ O7 C21 C20 118.207 2.33 -CLJ O7 C21 C22 121.781 1.50 -CLJ C20 C21 C22 120.012 1.50 -CLJ O8 C22 C21 121.039 1.50 -CLJ O8 C22 C23 118.569 2.15 -CLJ C21 C22 C23 120.392 1.50 -CLJ C22 C23 C24 119.474 1.50 -CLJ C22 C23 C27 120.023 1.72 -CLJ C24 C23 C27 120.503 2.16 -CLJ C23 C24 C19 119.270 1.50 -CLJ C23 C24 C28 120.161 1.50 -CLJ C19 C24 C28 120.570 1.50 -CLJ O7 C25 H25 109.428 1.50 -CLJ O7 C25 H25A 109.428 1.50 -CLJ O7 C25 H25B 109.428 1.50 -CLJ H25 C25 H25A 109.509 1.50 -CLJ H25 C25 H25B 109.509 1.50 -CLJ H25A C25 H25B 109.509 1.50 -CLJ O8 C26 H26 109.428 1.50 -CLJ O8 C26 H26A 109.428 1.50 -CLJ O8 C26 H26B 109.428 1.50 -CLJ H26 C26 H26A 109.509 1.50 -CLJ H26 C26 H26B 109.509 1.50 -CLJ H26A C26 H26B 109.509 1.50 -CLJ S4 C27 O9 122.337 2.65 -CLJ S4 C27 C23 115.454 2.78 -CLJ O9 C27 C23 122.208 1.50 -CLJ C24 C28 H28 109.587 1.50 -CLJ C24 C28 H28A 109.587 1.50 -CLJ C24 C28 H28B 109.587 1.50 -CLJ H28 C28 H28A 109.348 1.50 -CLJ H28 C28 H28B 109.348 1.50 -CLJ H28A C28 H28B 109.348 1.50 -CLJ S4 C29 C30 110.397 2.66 -CLJ S4 C29 C33 110.397 2.66 -CLJ S4 C29 H29 107.997 1.50 -CLJ C30 C29 C33 110.455 1.97 -CLJ C30 C29 H29 109.538 1.50 -CLJ C33 C29 H29 108.987 2.16 -CLJ O10 C30 C29 109.414 1.57 -CLJ O10 C30 C34 106.806 1.50 -CLJ O10 C30 H30 108.995 1.50 -CLJ C29 C30 C34 113.078 1.50 -CLJ 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109.832 2.64 -CLJ C42 C41 H47 110.801 3.00 -CLJ C41 O16 C44 114.653 1.50 -CLJ C41 C42 C43 110.229 1.69 -CLJ C41 C42 O17 109.900 1.63 -CLJ C41 C42 H48 109.317 1.50 -CLJ C43 C42 O17 108.784 2.40 -CLJ C43 C42 H48 109.172 1.50 -CLJ O17 C42 H48 108.551 1.50 -CLJ C42 C43 C45 111.667 1.71 -CLJ C42 C43 O19 109.116 2.14 -CLJ C42 C43 H49 109.359 1.50 -CLJ C45 C43 O19 107.616 2.06 -CLJ C45 C43 H49 109.558 1.50 -CLJ O19 C43 H49 109.278 1.50 -CLJ O16 C44 C45 109.213 1.50 -CLJ O16 C44 C47 106.787 1.50 -CLJ O16 C44 H50 109.141 1.50 -CLJ C45 C44 C47 113.299 1.50 -CLJ C45 C44 H50 108.992 1.50 -CLJ C47 C44 H50 109.193 1.50 -CLJ C43 C45 C44 110.316 1.64 -CLJ C43 C45 O18 110.191 1.50 -CLJ C43 C45 H51 109.014 1.50 -CLJ C44 C45 O18 109.789 1.62 -CLJ C44 C45 H51 108.901 1.50 -CLJ O18 C45 H51 109.194 1.50 -CLJ C42 O17 H52 109.126 2.06 -CLJ C45 O18 H53 109.564 3.00 -CLJ C43 O19 C46 114.651 1.50 -CLJ O19 C46 H54 109.431 1.50 -CLJ O19 C46 H55 109.431 1.50 -CLJ O19 C46 H56 109.431 1.50 -CLJ H54 C46 H55 109.450 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C5 C9 108.956 3.00 +CLJ O4 C5 C6 109.292 3.00 +CLJ C9 C5 C6 109.580 3.00 +CLJ C15 O5 C37 114.624 2.88 +CLJ C1 C6 C5 112.013 3.00 +CLJ C1 C6 H6 108.649 1.50 +CLJ C1 C6 H6A 108.649 1.50 +CLJ C5 C6 H6 109.124 1.50 +CLJ C5 C6 H6A 109.124 1.50 +CLJ H6 C6 H6A 107.949 1.50 +CLJ C20 O6 C41 117.764 3.00 +CLJ N1 C7 O2 126.313 1.94 +CLJ N1 C7 O3 109.397 1.50 +CLJ O2 C7 O3 124.291 1.50 +CLJ C25 O7 C21 114.326 2.47 +CLJ O3 C8 H8 109.413 1.50 +CLJ O3 C8 H8A 109.413 1.50 +CLJ O3 C8 H8B 109.413 1.50 +CLJ H8 C8 H8A 109.526 2.98 +CLJ H8 C8 H8B 109.526 2.98 +CLJ H8A C8 H8B 109.526 2.98 +CLJ C22 O8 C26 114.778 3.00 +CLJ C5 C9 C10 180.000 3.00 +CLJ C9 C10 C11 180.000 3.00 +CLJ C30 O10 C31 112.958 2.11 +CLJ C10 C11 C12 121.292 3.00 +CLJ C10 C11 H11 119.374 3.00 +CLJ C12 C11 H11 119.334 1.92 +CLJ C33 O11 HO11 109.051 3.00 +CLJ C11 C12 C13 121.762 3.00 +CLJ C11 C12 H12 119.227 1.92 +CLJ C13 C12 H12 119.011 2.06 +CLJ N2 O12 C31 112.395 3.00 +CLJ C12 C13 C14 180.000 3.00 +CLJ C36 O13 C37 114.171 1.50 +CLJ C13 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C30 C29 H29 109.597 1.50 +CLJ C33 C29 H29 108.719 2.91 +CLJ O10 C30 C29 109.520 2.40 +CLJ O10 C30 C34 106.779 1.51 +CLJ O10 C30 H30 108.974 1.50 +CLJ C29 C30 C34 113.174 1.50 +CLJ C29 C30 H30 108.956 1.50 +CLJ C34 C30 H30 109.057 1.50 +CLJ O12 C31 O10 108.470 3.00 +CLJ O12 C31 C32 109.292 3.00 +CLJ O12 C31 H31 110.991 2.12 +CLJ O10 C31 C32 111.316 2.20 +CLJ O10 C31 H31 109.364 2.25 +CLJ C32 C31 H31 109.353 2.10 +CLJ C31 C32 C33 110.787 2.09 +CLJ C31 C32 H32 109.262 1.50 +CLJ C31 C32 H32A 109.262 1.50 +CLJ C33 C32 H32 109.270 1.50 +CLJ C33 C32 H32A 109.270 1.50 +CLJ H32 C32 H32A 107.980 1.50 +CLJ C32 C33 O11 109.779 3.00 +CLJ C32 C33 C29 110.930 1.64 +CLJ C32 C33 H33 109.090 1.50 +CLJ O11 C33 C29 108.715 3.00 +CLJ O11 C33 H33 108.741 1.57 +CLJ C29 C33 H33 109.244 1.75 +CLJ C30 C34 H34 109.525 1.50 +CLJ C30 C34 H34A 109.525 1.50 +CLJ C30 C34 H34B 109.525 1.50 +CLJ H34 C34 H34A 109.418 1.50 +CLJ H34 C34 H34B 109.418 1.50 +CLJ H34A C34 H34B 109.418 1.50 +CLJ N2 C35 C36 111.791 3.00 +CLJ N2 C35 C39 111.791 3.00 +CLJ N2 C35 H35 107.004 3.00 +CLJ C36 C35 C39 109.833 1.50 +CLJ C36 C35 H35 107.618 2.34 +CLJ C39 C35 H35 107.281 2.15 +CLJ O13 C36 C35 108.206 2.64 +CLJ O13 C36 C40 106.521 1.50 +CLJ O13 C36 H36 108.977 1.50 +CLJ C35 C36 C40 115.235 2.00 +CLJ C35 C36 H36 108.886 2.97 +CLJ C40 C36 H36 109.199 1.50 +CLJ O13 C37 O5 109.874 3.00 +CLJ O13 C37 C38 110.235 1.50 +CLJ O13 C37 H37 109.457 2.62 +CLJ O5 C37 C38 108.299 1.94 +CLJ O5 C37 H37 109.395 1.50 +CLJ C38 C37 H37 109.768 1.98 +CLJ O14 C38 C37 110.090 2.80 +CLJ O14 C38 C39 110.103 3.00 +CLJ O14 C38 H38 108.790 1.81 +CLJ C37 C38 C39 110.989 2.61 +CLJ C37 C38 H38 108.523 1.50 +CLJ C39 C38 H38 109.180 1.50 +CLJ O15 C39 C35 109.860 3.00 +CLJ O15 C39 C38 110.103 3.00 +CLJ O15 C39 H39 109.020 1.50 +CLJ C35 C39 C38 110.568 2.42 +CLJ C35 C39 H39 109.094 1.50 +CLJ C38 C39 H39 109.180 1.50 +CLJ C36 C40 H40 109.509 1.50 +CLJ C36 C40 H40A 109.509 1.50 +CLJ C36 C40 H40B 109.509 1.50 +CLJ H40 C40 H40A 109.418 1.50 +CLJ H40 C40 H40B 109.418 1.50 +CLJ H40A C40 H40B 109.418 1.50 +CLJ O6 C41 O16 108.976 3.00 +CLJ O6 C41 C42 107.095 1.68 +CLJ O6 C41 H47 110.021 1.50 +CLJ O16 C41 C42 110.612 2.50 +CLJ O16 C41 H47 109.940 3.00 +CLJ C42 C41 H47 110.448 3.00 +CLJ C41 O16 C44 115.199 1.50 +CLJ C41 C42 C43 110.065 2.54 +CLJ C41 C42 O17 109.246 3.00 +CLJ C41 C42 H48 109.224 1.56 +CLJ C43 C42 O17 109.205 3.00 +CLJ C43 C42 H48 109.133 1.50 +CLJ O17 C42 H48 108.790 1.81 +CLJ C42 C43 C45 110.996 1.50 +CLJ C42 C43 O19 109.323 3.00 +CLJ C42 C43 H49 109.644 1.50 +CLJ C45 C43 O19 106.851 1.77 +CLJ C45 C43 H49 109.679 1.50 +CLJ O19 C43 H49 109.248 1.50 +CLJ O16 C44 C45 109.581 1.69 +CLJ O16 C44 C47 106.701 1.69 +CLJ O16 C44 H50 109.090 1.50 +CLJ C45 C44 C47 113.027 1.50 +CLJ C45 C44 H50 109.226 1.50 +CLJ C47 C44 H50 109.080 1.50 +CLJ C43 C45 C44 110.392 3.00 +CLJ C43 C45 O18 110.327 2.06 +CLJ C43 C45 H51 109.007 1.50 +CLJ C44 C45 O18 109.367 2.28 +CLJ C44 C45 H51 109.081 1.50 +CLJ O18 C45 H51 109.149 2.76 +CLJ C42 O17 H52 109.250 3.00 +CLJ C45 O18 H53 109.495 3.00 +CLJ C43 O19 C46 114.427 2.08 +CLJ O19 C46 H54 109.460 1.50 +CLJ O19 C46 H55 109.460 1.50 +CLJ O19 C46 H56 109.460 1.50 +CLJ H54 C46 H55 109.453 2.81 +CLJ H54 C46 H56 109.453 2.81 +CLJ H55 C46 H56 109.453 2.81 +CLJ C44 C47 H57 109.478 1.50 +CLJ C44 C47 H58 109.478 1.50 +CLJ C44 C47 H59 109.478 1.50 +CLJ H57 C47 H58 109.418 1.50 +CLJ H57 C47 H59 109.418 1.50 +CLJ H58 C47 H59 109.418 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -560,301 +699,296 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CLJ nu0 C44 O16 C41 C42 -66.133 10.0 3 -CLJ nu1 O16 C41 C42 C43 59.233 10.0 3 -CLJ nu2 C41 C42 C43 C45 -51.174 10.0 3 -CLJ nu3 C42 C43 C45 C44 50.076 10.0 3 -CLJ nu4 C43 C45 C44 O16 -56.310 10.0 3 -CLJ nu5 C45 C44 O16 C41 64.212 10.0 3 -CLJ const_sp2_sp2_1 C24 C19 C20 C21 0.000 5.0 2 -CLJ const_sp2_sp2_2 C24 C19 C20 O6 180.000 5.0 2 -CLJ const_sp2_sp2_3 I1 C19 C20 C21 180.000 5.0 2 -CLJ const_sp2_sp2_4 I1 C19 C20 O6 0.000 5.0 2 -CLJ const_sp2_sp2_5 C19 C20 C21 C22 0.000 5.0 2 -CLJ const_sp2_sp2_6 C19 C20 C21 O7 180.000 5.0 2 -CLJ const_sp2_sp2_7 O6 C20 C21 C22 180.000 5.0 2 -CLJ const_sp2_sp2_8 O6 C20 C21 O7 0.000 5.0 2 -CLJ const_sp2_sp2_9 C20 C21 C22 C23 0.000 5.0 2 -CLJ const_10 C20 C21 C22 O8 180.000 10.0 2 -CLJ const_11 O7 C21 C22 C23 180.000 10.0 2 -CLJ const_12 O7 C21 C22 O8 0.000 10.0 2 -CLJ const_13 C21 C22 C23 C24 0.000 10.0 2 -CLJ const_14 C21 C22 C23 C27 180.000 10.0 2 -CLJ const_15 O8 C22 C23 C24 180.000 10.0 2 -CLJ const_16 O8 C22 C23 C27 0.000 10.0 2 -CLJ const_17 C22 C23 C24 C19 0.000 10.0 2 -CLJ const_18 C22 C23 C24 C28 180.000 10.0 2 -CLJ const_19 C27 C23 C24 C19 180.000 10.0 2 -CLJ const_20 C27 C23 C24 C28 0.000 10.0 2 -CLJ sp2_sp3_1 C2 C1 C6 C5 0.000 10.0 6 -CLJ sp2_sp3_2 C2 C1 C6 H6 120.000 10.0 6 -CLJ sp2_sp3_3 C2 C1 C6 H6A -120.000 10.0 6 -CLJ sp2_sp3_4 O1 C1 C6 C5 180.000 10.0 6 -CLJ sp2_sp3_5 O1 C1 C6 H6 -60.000 10.0 6 -CLJ sp2_sp3_6 O1 C1 C6 H6A 60.000 10.0 6 -CLJ sp3_sp3_1 C4 C5 C6 C1 -60.000 10.0 3 -CLJ sp3_sp3_2 C4 C5 C6 H6 60.000 10.0 3 -CLJ sp3_sp3_3 C4 C5 C6 H6A 180.000 10.0 3 -CLJ sp3_sp3_4 O4 C5 C6 C1 180.000 10.0 3 -CLJ sp3_sp3_5 O4 C5 C6 H6 -60.000 10.0 3 -CLJ sp3_sp3_6 O4 C5 C6 H6A 60.000 10.0 3 -CLJ sp3_sp3_7 C9 C5 C6 C1 60.000 10.0 3 -CLJ sp3_sp3_8 C9 C5 C6 H6 180.000 10.0 3 -CLJ sp3_sp3_9 C9 C5 C6 H6A -60.000 10.0 3 -CLJ sp2_sp3_7 C3 C4 C5 C6 0.000 10.0 6 -CLJ sp2_sp3_8 C3 C4 C5 O4 120.000 10.0 6 -CLJ sp2_sp3_9 C3 C4 C5 C9 -120.000 10.0 6 -CLJ sp2_sp3_10 C16 C4 C5 C6 180.000 10.0 6 -CLJ sp2_sp3_11 C16 C4 C5 O4 -60.000 10.0 6 -CLJ sp2_sp3_12 C16 C4 C5 C9 60.000 10.0 6 -CLJ sp2_sp2_1 C2 C3 C4 C5 0.000 5.0 2 -CLJ sp2_sp2_2 C2 C3 C4 C16 180.000 5.0 2 -CLJ sp2_sp2_3 C15 C3 C4 C5 180.000 5.0 2 -CLJ sp2_sp2_4 C15 C3 C4 C16 0.000 5.0 2 -CLJ sp2_sp2_5 C1 C2 C3 C4 0.000 5.0 2 -CLJ sp2_sp2_6 C1 C2 C3 C15 180.000 5.0 2 -CLJ sp2_sp2_7 N1 C2 C3 C4 180.000 5.0 2 -CLJ sp2_sp2_8 N1 C2 C3 C15 0.000 5.0 2 -CLJ sp3_sp3_10 C29 C30 O10 C31 -60.000 10.0 3 -CLJ sp3_sp3_11 C34 C30 O10 C31 60.000 10.0 3 -CLJ sp3_sp3_12 H30 C30 O10 C31 180.000 10.0 3 -CLJ sp3_sp3_13 C33 C29 C30 O10 60.000 10.0 3 -CLJ sp3_sp3_14 C33 C29 C30 C34 180.000 10.0 3 -CLJ sp3_sp3_15 C33 C29 C30 H30 -60.000 10.0 3 -CLJ sp3_sp3_16 S4 C29 C30 O10 180.000 10.0 3 -CLJ sp3_sp3_17 S4 C29 C30 C34 -60.000 10.0 3 -CLJ sp3_sp3_18 S4 C29 C30 H30 60.000 10.0 3 -CLJ sp3_sp3_19 H29 C29 C30 O10 -60.000 10.0 3 -CLJ sp3_sp3_20 H29 C29 C30 C34 60.000 10.0 3 -CLJ sp3_sp3_21 H29 C29 C30 H30 180.000 10.0 3 -CLJ sp3_sp3_22 C30 C29 C33 C32 -60.000 10.0 3 -CLJ sp3_sp3_23 C30 C29 C33 O11 60.000 10.0 3 -CLJ sp3_sp3_24 C30 C29 C33 H33 180.000 10.0 3 -CLJ sp3_sp3_25 S4 C29 C33 C32 60.000 10.0 3 -CLJ sp3_sp3_26 S4 C29 C33 O11 180.000 10.0 3 -CLJ sp3_sp3_27 S4 C29 C33 H33 -60.000 10.0 3 -CLJ sp3_sp3_28 H29 C29 C33 C32 180.000 10.0 3 -CLJ sp3_sp3_29 H29 C29 C33 O11 -60.000 10.0 3 -CLJ sp3_sp3_30 H29 C29 C33 H33 60.000 10.0 3 -CLJ sp3_sp3_31 C31 C32 C33 C29 60.000 10.0 3 -CLJ sp3_sp3_32 C31 C32 C33 O11 180.000 10.0 3 -CLJ sp3_sp3_33 C31 C32 C33 H33 -60.000 10.0 3 -CLJ sp3_sp3_34 H32 C32 C33 C29 180.000 10.0 3 -CLJ sp3_sp3_35 H32 C32 C33 O11 -60.000 10.0 3 -CLJ sp3_sp3_36 H32 C32 C33 H33 60.000 10.0 3 -CLJ sp3_sp3_37 H32A C32 C33 C29 -60.000 10.0 3 -CLJ sp3_sp3_38 H32A C32 C33 O11 60.000 10.0 3 -CLJ sp3_sp3_39 H32A C32 C33 H33 180.000 10.0 3 -CLJ sp3_sp3_40 O10 C31 C32 C33 -60.000 10.0 3 -CLJ sp3_sp3_41 O10 C31 C32 H32 60.000 10.0 3 -CLJ sp3_sp3_42 O10 C31 C32 H32A 180.000 10.0 3 -CLJ sp3_sp3_43 O12 C31 C32 C33 60.000 10.0 3 -CLJ sp3_sp3_44 O12 C31 C32 H32 180.000 10.0 3 -CLJ sp3_sp3_45 O12 C31 C32 H32A -60.000 10.0 3 -CLJ sp3_sp3_46 H31 C31 C32 C33 180.000 10.0 3 -CLJ sp3_sp3_47 H31 C31 C32 H32 -60.000 10.0 3 -CLJ sp3_sp3_48 H31 C31 C32 H32A 60.000 10.0 3 -CLJ sp3_sp3_49 C35 C36 O13 C37 -60.000 10.0 3 -CLJ sp3_sp3_50 C40 C36 O13 C37 60.000 10.0 3 -CLJ sp3_sp3_51 H36 C36 O13 C37 180.000 10.0 3 -CLJ sp3_sp3_52 C39 C35 C36 O13 60.000 10.0 3 -CLJ sp3_sp3_53 C39 C35 C36 C40 180.000 10.0 3 -CLJ sp3_sp3_54 C39 C35 C36 H36 -60.000 10.0 3 -CLJ sp3_sp3_55 N2 C35 C36 O13 180.000 10.0 3 -CLJ sp3_sp3_56 N2 C35 C36 C40 -60.000 10.0 3 -CLJ sp3_sp3_57 N2 C35 C36 H36 60.000 10.0 3 -CLJ sp3_sp3_58 H35 C35 C36 O13 -60.000 10.0 3 -CLJ sp3_sp3_59 H35 C35 C36 C40 60.000 10.0 3 -CLJ sp3_sp3_60 H35 C35 C36 H36 180.000 10.0 3 -CLJ sp3_sp3_61 C36 C35 C39 C38 -60.000 10.0 3 -CLJ sp3_sp3_62 C36 C35 C39 O15 60.000 10.0 3 -CLJ sp3_sp3_63 C36 C35 C39 H39 180.000 10.0 3 -CLJ sp3_sp3_64 N2 C35 C39 C38 60.000 10.0 3 -CLJ sp3_sp3_65 N2 C35 C39 O15 180.000 10.0 3 -CLJ sp3_sp3_66 N2 C35 C39 H39 -60.000 10.0 3 -CLJ sp3_sp3_67 H35 C35 C39 C38 180.000 10.0 3 -CLJ sp3_sp3_68 H35 C35 C39 O15 -60.000 10.0 3 -CLJ sp3_sp3_69 H35 C35 C39 H39 60.000 10.0 3 -CLJ sp3_sp3_70 C37 C38 C39 C35 60.000 10.0 3 -CLJ sp3_sp3_71 C37 C38 C39 O15 180.000 10.0 3 -CLJ sp3_sp3_72 C37 C38 C39 H39 -60.000 10.0 3 -CLJ sp3_sp3_73 O14 C38 C39 C35 180.000 10.0 3 -CLJ sp3_sp3_74 O14 C38 C39 O15 -60.000 10.0 3 -CLJ sp3_sp3_75 O14 C38 C39 H39 60.000 10.0 3 -CLJ sp3_sp3_76 H38 C38 C39 C35 -60.000 10.0 3 -CLJ sp3_sp3_77 H38 C38 C39 O15 60.000 10.0 3 -CLJ sp3_sp3_78 H38 C38 C39 H39 180.000 10.0 3 -CLJ sp3_sp3_79 O13 C37 C38 C39 -60.000 10.0 3 -CLJ sp3_sp3_80 O13 C37 C38 O14 60.000 10.0 3 -CLJ sp3_sp3_81 O13 C37 C38 H38 180.000 10.0 3 -CLJ sp3_sp3_82 O5 C37 C38 C39 60.000 10.0 3 -CLJ sp3_sp3_83 O5 C37 C38 O14 180.000 10.0 3 -CLJ sp3_sp3_84 O5 C37 C38 H38 -60.000 10.0 3 -CLJ sp3_sp3_85 H37 C37 C38 C39 180.000 10.0 3 -CLJ sp3_sp3_86 H37 C37 C38 O14 -60.000 10.0 3 -CLJ sp3_sp3_87 H37 C37 C38 H38 60.000 10.0 3 -CLJ sp2_sp2_9 C1 C2 N1 C7 180.000 5.0 2 -CLJ sp2_sp2_10 C1 C2 N1 HN1 0.000 5.0 2 -CLJ sp2_sp2_11 C3 C2 N1 C7 0.000 5.0 2 -CLJ sp2_sp2_12 C3 C2 N1 HN1 180.000 5.0 2 -CLJ sp2_sp2_13 O3 C7 N1 C2 180.000 5.0 2 -CLJ sp2_sp2_14 O3 C7 N1 HN1 0.000 5.0 2 -CLJ sp2_sp2_15 O2 C7 N1 C2 0.000 5.0 2 -CLJ sp2_sp2_16 O2 C7 N1 HN1 180.000 5.0 2 -CLJ sp3_sp3_121 C17 S1 S2 S3 180.000 10.0 3 -CLJ sp2_sp2_17 C6 C1 C2 C3 0.000 5.0 2 -CLJ sp2_sp2_18 C6 C1 C2 N1 180.000 5.0 2 -CLJ sp2_sp2_19 O1 C1 C2 C3 180.000 5.0 2 -CLJ sp2_sp2_20 O1 C1 C2 N1 0.000 5.0 2 -CLJ sp3_sp3_122 HN2 N2 O12 C31 180.000 10.0 3 -CLJ sp3_sp3_123 C35 N2 O12 C31 60.000 10.0 3 -CLJ sp3_sp3_124 S1 S2 S3 C18 180.000 10.0 3 -CLJ sp3_sp3_125 O3 C8 O3 C7 180.000 10.0 3 -CLJ sp3_sp3_126 H8 C8 O3 C7 -60.000 10.0 3 -CLJ sp3_sp3_127 H8A C8 O3 C7 60.000 10.0 3 -CLJ sp3_sp3_128 H8B C8 O3 C7 180.000 10.0 3 -CLJ sp2_sp2_21 O9 C27 S4 C29 180.000 5.0 2 -CLJ sp2_sp2_22 C23 C27 S4 C29 0.000 5.0 2 -CLJ sp3_sp3_129 C4 C5 O4 HO4 180.000 10.0 3 -CLJ sp3_sp3_130 C9 C5 O4 HO4 60.000 10.0 3 -CLJ sp3_sp3_131 C6 C5 O4 HO4 -60.000 10.0 3 -CLJ sp3_sp3_132 C3 C15 O5 C37 180.000 10.0 3 -CLJ sp3_sp3_133 C14 C15 O5 C37 60.000 10.0 3 -CLJ sp3_sp3_134 H15 C15 O5 C37 -60.000 10.0 3 -CLJ sp2_sp2_23 N1 C7 O3 C8 180.000 5.0 2 -CLJ sp2_sp2_24 O2 C7 O3 C8 0.000 5.0 2 -CLJ sp3_sp3_135 O7 C25 O7 C21 180.000 10.0 3 -CLJ sp3_sp3_136 H25 C25 O7 C21 -60.000 10.0 3 -CLJ sp3_sp3_137 H25A C25 O7 C21 60.000 10.0 3 -CLJ sp3_sp3_138 H25B C25 O7 C21 180.000 10.0 3 -CLJ sp2_sp2_25 C21 C22 O8 C26 180.000 5.0 2 -CLJ sp2_sp2_26 C23 C22 O8 C26 0.000 5.0 2 -CLJ sp3_sp3_139 O8 C26 O8 C22 180.000 10.0 3 -CLJ sp3_sp3_140 H26 C26 O8 C22 -60.000 10.0 3 -CLJ sp3_sp3_141 H26A C26 O8 C22 60.000 10.0 3 -CLJ sp3_sp3_142 H26B C26 O8 C22 180.000 10.0 3 -CLJ other_tor_1 C11 C10 C9 C5 180.000 10.0 1 -CLJ other_tor_2 C9 C10 C11 C12 90.000 10.0 1 -CLJ other_tor_3 C9 C10 C11 H11 -90.000 10.0 1 -CLJ sp2_sp2_27 C10 C11 C12 C13 180.000 5.0 2 -CLJ sp2_sp2_28 C10 C11 C12 H12 0.000 5.0 2 -CLJ sp2_sp2_29 H11 C11 C12 C13 0.000 5.0 2 -CLJ sp2_sp2_30 H11 C11 C12 H12 180.000 5.0 2 -CLJ sp3_sp3_143 O10 C31 O12 N2 180.000 10.0 3 -CLJ sp3_sp3_144 C32 C31 O12 N2 60.000 10.0 3 -CLJ sp3_sp3_145 H31 C31 O12 N2 -60.000 10.0 3 -CLJ other_tor_4 C14 C13 C12 C11 90.000 10.0 1 -CLJ other_tor_5 C14 C13 C12 H12 -90.000 10.0 1 -CLJ sp3_sp3_146 C38 C37 O13 C36 60.000 10.0 3 -CLJ sp3_sp3_147 O5 C37 O13 C36 60.000 10.0 3 -CLJ sp3_sp3_148 H37 C37 O13 C36 -60.000 10.0 3 -CLJ other_tor_6 C12 C13 C14 C15 180.000 10.0 1 -CLJ sp2_sp3_13 C2 C3 C15 O5 150.000 10.0 6 -CLJ sp2_sp3_14 C2 C3 C15 C14 -90.000 10.0 6 -CLJ sp2_sp3_15 C2 C3 C15 H15 30.000 10.0 6 -CLJ sp2_sp3_16 C4 C3 C15 O5 -30.000 10.0 6 -CLJ sp2_sp3_17 C4 C3 C15 C14 90.000 10.0 6 -CLJ sp2_sp3_18 C4 C3 C15 H15 -150.000 10.0 6 -CLJ sp3_sp3_149 C35 C39 O15 HO15 180.000 10.0 3 -CLJ sp3_sp3_150 C38 C39 O15 HO15 60.000 10.0 3 -CLJ sp3_sp3_151 H39 C39 O15 HO15 -60.000 10.0 3 -CLJ sp2_sp2_31 C17 C16 C4 C5 180.000 5.0 2 -CLJ sp2_sp2_32 C17 C16 C4 C3 0.000 5.0 2 -CLJ sp2_sp2_33 H16 C16 C4 C5 0.000 5.0 2 -CLJ sp2_sp2_34 H16 C16 C4 C3 180.000 5.0 2 -CLJ sp3_sp3_152 C16 C17 S1 S2 180.000 10.0 3 -CLJ sp3_sp3_153 H17 C17 S1 S2 60.000 10.0 3 -CLJ sp3_sp3_154 H17A C17 S1 S2 -60.000 10.0 3 -CLJ sp2_sp3_19 C4 C16 C17 H17 0.000 10.0 6 -CLJ sp2_sp3_20 C4 C16 C17 S1 120.000 10.0 6 -CLJ sp2_sp3_21 C4 C16 C17 H17A -120.000 10.0 6 -CLJ sp2_sp3_22 H16 C16 C17 H17 180.000 10.0 6 -CLJ sp2_sp3_23 H16 C16 C17 S1 -60.000 10.0 6 -CLJ sp2_sp3_24 H16 C16 C17 H17A 60.000 10.0 6 -CLJ sp3_sp3_155 H18 C18 S3 S2 180.000 10.0 3 -CLJ sp3_sp3_156 H18A C18 S3 S2 60.000 10.0 3 -CLJ sp3_sp3_157 H18B C18 S3 S2 -60.000 10.0 3 -CLJ sp2_sp2_35 C19 C20 O6 C41 180.000 5.0 2 -CLJ sp2_sp2_36 C21 C20 O6 C41 0.000 5.0 2 -CLJ sp2_sp2_37 C20 C21 O7 C25 180.000 5.0 2 -CLJ sp2_sp2_38 C22 C21 O7 C25 0.000 5.0 2 -CLJ const_21 C20 C19 C24 C23 0.000 10.0 2 -CLJ const_22 C20 C19 C24 C28 180.000 10.0 2 -CLJ const_23 I1 C19 C24 C23 180.000 10.0 2 -CLJ const_24 I1 C19 C24 C28 0.000 10.0 2 -CLJ sp2_sp2_39 C22 C23 C27 S4 180.000 5.0 2 -CLJ sp2_sp2_40 C22 C23 C27 O9 0.000 5.0 2 -CLJ sp2_sp2_41 C24 C23 C27 S4 0.000 5.0 2 -CLJ sp2_sp2_42 C24 C23 C27 O9 180.000 5.0 2 -CLJ sp2_sp3_25 C23 C24 C28 H28 150.000 10.0 6 -CLJ sp2_sp3_26 C23 C24 C28 H28A -90.000 10.0 6 -CLJ sp2_sp3_27 C23 C24 C28 H28B 30.000 10.0 6 -CLJ sp2_sp3_28 C19 C24 C28 H28 -30.000 10.0 6 -CLJ sp2_sp3_29 C19 C24 C28 H28A 90.000 10.0 6 -CLJ sp2_sp3_30 C19 C24 C28 H28B -150.000 10.0 6 -CLJ sp3_sp3_158 C30 C29 S4 C27 180.000 10.0 3 -CLJ sp3_sp3_159 C33 C29 S4 C27 -60.000 10.0 3 -CLJ sp3_sp3_160 H29 C29 S4 C27 60.000 10.0 3 -CLJ sp3_sp3_161 O10 C30 C34 H34 180.000 10.0 3 -CLJ sp3_sp3_162 O10 C30 C34 H34A -60.000 10.0 3 -CLJ sp3_sp3_163 O10 C30 C34 H34B 60.000 10.0 3 -CLJ sp3_sp3_164 C29 C30 C34 H34 60.000 10.0 3 -CLJ sp3_sp3_165 C29 C30 C34 H34A 180.000 10.0 3 -CLJ sp3_sp3_166 C29 C30 C34 H34B -60.000 10.0 3 -CLJ sp3_sp3_167 H30 C30 C34 H34 -60.000 10.0 3 -CLJ sp3_sp3_168 H30 C30 C34 H34A 60.000 10.0 3 -CLJ sp3_sp3_169 H30 C30 C34 H34B 180.000 10.0 3 -CLJ sp3_sp3_170 C32 C31 O10 C30 60.000 10.0 3 -CLJ sp3_sp3_171 O12 C31 O10 C30 60.000 10.0 3 -CLJ sp3_sp3_172 H31 C31 O10 C30 -60.000 10.0 3 -CLJ sp3_sp3_173 C32 C33 O11 HO11 180.000 10.0 3 -CLJ sp3_sp3_174 C29 C33 O11 HO11 60.000 10.0 3 -CLJ sp3_sp3_175 H33 C33 O11 HO11 -60.000 10.0 3 -CLJ sp3_sp3_176 C36 C35 N2 O12 180.000 10.0 3 -CLJ sp3_sp3_177 C36 C35 N2 HN2 -60.000 10.0 3 -CLJ sp3_sp3_178 C39 C35 N2 O12 60.000 10.0 3 -CLJ sp3_sp3_179 C39 C35 N2 HN2 180.000 10.0 3 -CLJ sp3_sp3_180 H35 C35 N2 O12 -60.000 10.0 3 -CLJ sp3_sp3_181 H35 C35 N2 HN2 60.000 10.0 3 -CLJ sp3_sp3_182 O13 C36 C40 H40 180.000 10.0 3 -CLJ sp3_sp3_183 O13 C36 C40 H40A -60.000 10.0 3 -CLJ sp3_sp3_184 O13 C36 C40 H40B 60.000 10.0 3 -CLJ sp3_sp3_185 C35 C36 C40 H40 60.000 10.0 3 -CLJ sp3_sp3_186 C35 C36 C40 H40A 180.000 10.0 3 -CLJ sp3_sp3_187 C35 C36 C40 H40B -60.000 10.0 3 -CLJ sp3_sp3_188 H36 C36 C40 H40 -60.000 10.0 3 -CLJ sp3_sp3_189 H36 C36 C40 H40A 60.000 10.0 3 -CLJ sp3_sp3_190 H36 C36 C40 H40B 180.000 10.0 3 -CLJ sp3_sp3_191 O13 C37 O5 C15 180.000 10.0 3 -CLJ sp3_sp3_192 C38 C37 O5 C15 60.000 10.0 3 -CLJ sp3_sp3_193 H37 C37 O5 C15 -60.000 10.0 3 -CLJ sp3_sp3_194 C37 C38 O14 HO14 180.000 10.0 3 -CLJ sp3_sp3_195 C39 C38 O14 HO14 60.000 10.0 3 -CLJ sp3_sp3_196 H38 C38 O14 HO14 -60.000 10.0 3 -CLJ sp3_sp3_197 O16 C41 O6 C20 180.000 10.0 3 -CLJ sp3_sp3_198 C42 C41 O6 C20 -60.000 10.0 3 -CLJ sp3_sp3_199 H47 C41 O6 C20 60.000 10.0 3 -CLJ sp3_sp3_209 C41 C42 O17 H52 180.000 10.0 3 -CLJ sp3_sp3_210 C43 C42 O17 H52 60.000 10.0 3 -CLJ sp3_sp3_211 H48 C42 O17 H52 -60.000 10.0 3 -CLJ sp3_sp3_212 C43 C45 O18 H53 180.000 10.0 3 -CLJ sp3_sp3_213 C44 C45 O18 H53 60.000 10.0 3 -CLJ sp3_sp3_214 H51 C45 O18 H53 -60.000 10.0 3 -CLJ sp3_sp3_215 C42 C43 O19 C46 180.000 10.0 3 -CLJ sp3_sp3_216 C45 C43 O19 C46 60.000 10.0 3 -CLJ sp3_sp3_217 H49 C43 O19 C46 -60.000 10.0 3 -CLJ sp3_sp3_218 H54 C46 O19 C43 180.000 10.0 3 -CLJ sp3_sp3_219 H55 C46 O19 C43 60.000 10.0 3 -CLJ sp3_sp3_220 H56 C46 O19 C43 -60.000 10.0 3 -CLJ sp3_sp3_221 O16 C44 C47 H57 180.000 10.0 3 -CLJ sp3_sp3_222 O16 C44 C47 H58 -60.000 10.0 3 -CLJ sp3_sp3_223 O16 C44 C47 H59 60.000 10.0 3 -CLJ sp3_sp3_224 C45 C44 C47 H57 60.000 10.0 3 -CLJ sp3_sp3_225 C45 C44 C47 H58 180.000 10.0 3 -CLJ sp3_sp3_226 C45 C44 C47 H59 -60.000 10.0 3 -CLJ sp3_sp3_227 H50 C44 C47 H57 -60.000 10.0 3 -CLJ sp3_sp3_228 H50 C44 C47 H58 60.000 10.0 3 -CLJ sp3_sp3_229 H50 C44 C47 H59 180.000 10.0 3 +CLJ nu0 C44 O16 C41 C42 -46.107 10.0 3 +CLJ nu1 O16 C41 C42 C43 -17.325 10.0 3 +CLJ nu2 C41 C42 C43 C45 53.846 10.0 3 +CLJ nu3 C42 C43 C45 C44 -28.830 10.0 3 +CLJ nu4 C43 C45 C44 O16 -32.101 10.0 3 +CLJ nu5 C45 C44 O16 C41 73.729 10.0 3 +CLJ const_0 C24 C19 C20 C21 0.000 0.0 1 +CLJ const_1 C24 C19 C20 O6 180.000 0.0 1 +CLJ const_2 I1 C19 C20 C21 180.000 0.0 1 +CLJ const_3 I1 C19 C20 O6 0.000 0.0 1 +CLJ const_4 C19 C20 C21 C22 0.000 0.0 1 +CLJ const_5 C19 C20 C21 O7 180.000 0.0 1 +CLJ const_6 O6 C20 C21 C22 180.000 0.0 1 +CLJ const_7 O6 C20 C21 O7 0.000 0.0 1 +CLJ const_8 C20 C21 C22 C23 0.000 0.0 1 +CLJ const_9 C20 C21 C22 O8 180.000 0.0 1 +CLJ const_10 O7 C21 C22 C23 180.000 0.0 1 +CLJ const_11 O7 C21 C22 O8 0.000 0.0 1 +CLJ const_12 C21 C22 C23 C24 0.000 0.0 1 +CLJ const_13 C21 C22 C23 C27 180.000 0.0 1 +CLJ const_14 O8 C22 C23 C24 180.000 0.0 1 +CLJ const_15 O8 C22 C23 C27 0.000 0.0 1 +CLJ const_16 C22 C23 C24 C19 0.000 0.0 1 +CLJ const_17 C22 C23 C24 C28 180.000 0.0 1 +CLJ const_18 C27 C23 C24 C19 180.000 0.0 1 +CLJ const_19 C27 C23 C24 C28 0.000 0.0 1 +CLJ sp2_sp3_1 C2 C1 C6 C5 0.000 20.0 6 +CLJ sp2_sp3_2 C2 C1 C6 H6 120.000 20.0 6 +CLJ sp2_sp3_3 C2 C1 C6 H6A -120.000 20.0 6 +CLJ sp2_sp3_4 O1 C1 C6 C5 180.000 20.0 6 +CLJ sp2_sp3_5 O1 C1 C6 H6 -60.000 20.0 6 +CLJ sp2_sp3_6 O1 C1 C6 H6A 60.000 20.0 6 +CLJ sp3_sp3_1 C4 C5 C6 C1 -60.000 10.0 3 +CLJ sp3_sp3_2 C4 C5 C6 H6 60.000 10.0 3 +CLJ sp3_sp3_3 C4 C5 C6 H6A 180.000 10.0 3 +CLJ sp3_sp3_4 O4 C5 C6 C1 180.000 10.0 3 +CLJ sp3_sp3_5 O4 C5 C6 H6 -60.000 10.0 3 +CLJ sp3_sp3_6 O4 C5 C6 H6A 60.000 10.0 3 +CLJ sp3_sp3_7 C9 C5 C6 C1 60.000 10.0 3 +CLJ sp3_sp3_8 C9 C5 C6 H6 180.000 10.0 3 +CLJ sp3_sp3_9 C9 C5 C6 H6A -60.000 10.0 3 +CLJ sp2_sp3_7 C3 C4 C5 C6 0.000 20.0 6 +CLJ sp2_sp3_8 C3 C4 C5 O4 120.000 20.0 6 +CLJ sp2_sp3_9 C3 C4 C5 C9 -120.000 20.0 6 +CLJ sp2_sp3_10 C16 C4 C5 C6 180.000 20.0 6 +CLJ sp2_sp3_11 C16 C4 C5 O4 -60.000 20.0 6 +CLJ sp2_sp3_12 C16 C4 C5 C9 60.000 20.0 6 +CLJ sp2_sp2_1 C2 C3 C4 C5 0.000 5.0 1 +CLJ sp2_sp2_2 C2 C3 C4 C16 180.000 5.0 1 +CLJ sp2_sp2_3 C15 C3 C4 C5 180.000 5.0 1 +CLJ sp2_sp2_4 C15 C3 C4 C16 0.000 5.0 1 +CLJ sp2_sp2_5 C1 C2 C3 C4 0.000 5.0 1 +CLJ sp2_sp2_6 C1 C2 C3 C15 180.000 5.0 1 +CLJ sp2_sp2_7 N1 C2 C3 C4 180.000 5.0 1 +CLJ sp2_sp2_8 N1 C2 C3 C15 0.000 5.0 1 +CLJ sp3_sp3_10 C29 C30 O10 C31 -60.000 10.0 3 +CLJ sp3_sp3_11 C34 C30 O10 C31 60.000 10.0 3 +CLJ sp3_sp3_12 H30 C30 O10 C31 180.000 10.0 3 +CLJ sp3_sp3_13 C33 C29 C30 O10 60.000 10.0 3 +CLJ sp3_sp3_14 C33 C29 C30 C34 180.000 10.0 3 +CLJ sp3_sp3_15 C33 C29 C30 H30 -60.000 10.0 3 +CLJ sp3_sp3_16 S4 C29 C30 O10 180.000 10.0 3 +CLJ sp3_sp3_17 S4 C29 C30 C34 -60.000 10.0 3 +CLJ sp3_sp3_18 S4 C29 C30 H30 60.000 10.0 3 +CLJ sp3_sp3_19 H29 C29 C30 O10 -60.000 10.0 3 +CLJ sp3_sp3_20 H29 C29 C30 C34 60.000 10.0 3 +CLJ sp3_sp3_21 H29 C29 C30 H30 180.000 10.0 3 +CLJ sp3_sp3_22 C30 C29 C33 C32 -60.000 10.0 3 +CLJ sp3_sp3_23 C30 C29 C33 O11 60.000 10.0 3 +CLJ sp3_sp3_24 C30 C29 C33 H33 180.000 10.0 3 +CLJ sp3_sp3_25 S4 C29 C33 C32 60.000 10.0 3 +CLJ sp3_sp3_26 S4 C29 C33 O11 180.000 10.0 3 +CLJ sp3_sp3_27 S4 C29 C33 H33 -60.000 10.0 3 +CLJ sp3_sp3_28 H29 C29 C33 C32 180.000 10.0 3 +CLJ sp3_sp3_29 H29 C29 C33 O11 -60.000 10.0 3 +CLJ sp3_sp3_30 H29 C29 C33 H33 60.000 10.0 3 +CLJ sp3_sp3_31 C31 C32 C33 C29 60.000 10.0 3 +CLJ sp3_sp3_32 C31 C32 C33 O11 180.000 10.0 3 +CLJ sp3_sp3_33 C31 C32 C33 H33 -60.000 10.0 3 +CLJ sp3_sp3_34 H32 C32 C33 C29 180.000 10.0 3 +CLJ sp3_sp3_35 H32 C32 C33 O11 -60.000 10.0 3 +CLJ sp3_sp3_36 H32 C32 C33 H33 60.000 10.0 3 +CLJ sp3_sp3_37 H32A C32 C33 C29 -60.000 10.0 3 +CLJ sp3_sp3_38 H32A C32 C33 O11 60.000 10.0 3 +CLJ sp3_sp3_39 H32A C32 C33 H33 180.000 10.0 3 +CLJ sp3_sp3_40 O10 C31 C32 C33 -60.000 10.0 3 +CLJ sp3_sp3_41 O10 C31 C32 H32 60.000 10.0 3 +CLJ sp3_sp3_42 O10 C31 C32 H32A 180.000 10.0 3 +CLJ sp3_sp3_43 O12 C31 C32 C33 60.000 10.0 3 +CLJ sp3_sp3_44 O12 C31 C32 H32 180.000 10.0 3 +CLJ sp3_sp3_45 O12 C31 C32 H32A -60.000 10.0 3 +CLJ sp3_sp3_46 H31 C31 C32 C33 180.000 10.0 3 +CLJ sp3_sp3_47 H31 C31 C32 H32 -60.000 10.0 3 +CLJ sp3_sp3_48 H31 C31 C32 H32A 60.000 10.0 3 +CLJ sp3_sp3_49 C35 C36 O13 C37 -60.000 10.0 3 +CLJ sp3_sp3_50 C40 C36 O13 C37 60.000 10.0 3 +CLJ sp3_sp3_51 H36 C36 O13 C37 180.000 10.0 3 +CLJ sp3_sp3_52 C39 C35 C36 O13 60.000 10.0 3 +CLJ sp3_sp3_53 C39 C35 C36 C40 180.000 10.0 3 +CLJ sp3_sp3_54 C39 C35 C36 H36 -60.000 10.0 3 +CLJ sp3_sp3_55 N2 C35 C36 O13 180.000 10.0 3 +CLJ sp3_sp3_56 N2 C35 C36 C40 -60.000 10.0 3 +CLJ sp3_sp3_57 N2 C35 C36 H36 60.000 10.0 3 +CLJ sp3_sp3_58 H35 C35 C36 O13 -60.000 10.0 3 +CLJ sp3_sp3_59 H35 C35 C36 C40 60.000 10.0 3 +CLJ sp3_sp3_60 H35 C35 C36 H36 180.000 10.0 3 +CLJ sp3_sp3_61 C36 C35 C39 C38 -60.000 10.0 3 +CLJ sp3_sp3_62 C36 C35 C39 O15 60.000 10.0 3 +CLJ sp3_sp3_63 C36 C35 C39 H39 180.000 10.0 3 +CLJ sp3_sp3_64 N2 C35 C39 C38 60.000 10.0 3 +CLJ sp3_sp3_65 N2 C35 C39 O15 180.000 10.0 3 +CLJ sp3_sp3_66 N2 C35 C39 H39 -60.000 10.0 3 +CLJ sp3_sp3_67 H35 C35 C39 C38 180.000 10.0 3 +CLJ sp3_sp3_68 H35 C35 C39 O15 -60.000 10.0 3 +CLJ sp3_sp3_69 H35 C35 C39 H39 60.000 10.0 3 +CLJ sp3_sp3_70 C37 C38 C39 C35 60.000 10.0 3 +CLJ sp3_sp3_71 C37 C38 C39 O15 180.000 10.0 3 +CLJ sp3_sp3_72 C37 C38 C39 H39 -60.000 10.0 3 +CLJ sp3_sp3_73 O14 C38 C39 C35 180.000 10.0 3 +CLJ sp3_sp3_74 O14 C38 C39 O15 -60.000 10.0 3 +CLJ sp3_sp3_75 O14 C38 C39 H39 60.000 10.0 3 +CLJ sp3_sp3_76 H38 C38 C39 C35 -60.000 10.0 3 +CLJ sp3_sp3_77 H38 C38 C39 O15 60.000 10.0 3 +CLJ sp3_sp3_78 H38 C38 C39 H39 180.000 10.0 3 +CLJ sp3_sp3_79 O13 C37 C38 C39 -60.000 10.0 3 +CLJ sp3_sp3_80 O13 C37 C38 O14 60.000 10.0 3 +CLJ sp3_sp3_81 O13 C37 C38 H38 180.000 10.0 3 +CLJ sp3_sp3_82 O5 C37 C38 C39 60.000 10.0 3 +CLJ sp3_sp3_83 O5 C37 C38 O14 180.000 10.0 3 +CLJ sp3_sp3_84 O5 C37 C38 H38 -60.000 10.0 3 +CLJ sp3_sp3_85 H37 C37 C38 C39 180.000 10.0 3 +CLJ sp3_sp3_86 H37 C37 C38 O14 -60.000 10.0 3 +CLJ sp3_sp3_87 H37 C37 C38 H38 60.000 10.0 3 +CLJ sp2_sp2_9 C1 C2 N1 C7 180.000 5.0 2 +CLJ sp2_sp2_10 C1 C2 N1 HN1 0.000 5.0 2 +CLJ sp2_sp2_11 C3 C2 N1 C7 0.000 5.0 2 +CLJ sp2_sp2_12 C3 C2 N1 HN1 180.000 5.0 2 +CLJ sp2_sp2_13 O3 C7 N1 C2 180.000 5.0 2 +CLJ sp2_sp2_14 O3 C7 N1 HN1 0.000 5.0 2 +CLJ sp2_sp2_15 O2 C7 N1 C2 0.000 5.0 2 +CLJ sp2_sp2_16 O2 C7 N1 HN1 180.000 5.0 2 +CLJ sp3_sp3_88 C17 S1 S2 S3 180.000 10.0 3 +CLJ sp2_sp2_17 C6 C1 C2 C3 0.000 5.0 1 +CLJ sp2_sp2_18 C6 C1 C2 N1 180.000 5.0 1 +CLJ sp2_sp2_19 O1 C1 C2 C3 180.000 5.0 1 +CLJ sp2_sp2_20 O1 C1 C2 N1 0.000 5.0 1 +CLJ sp3_sp3_89 HN2 N2 O12 C31 180.000 10.0 3 +CLJ sp3_sp3_90 C35 N2 O12 C31 60.000 10.0 3 +CLJ sp3_sp3_91 S1 S2 S3 C18 180.000 10.0 3 +CLJ sp2_sp3_13 O3 C8 O3 C7 180.000 20.0 3 +CLJ sp2_sp3_14 H8 C8 O3 C7 -60.000 20.0 3 +CLJ sp2_sp3_15 H8A C8 O3 C7 60.000 20.0 3 +CLJ sp2_sp3_16 H8B C8 O3 C7 180.000 20.0 3 +CLJ sp2_sp2_21 O9 C27 S4 C29 180.000 5.0 2 +CLJ sp2_sp2_22 C23 C27 S4 C29 0.000 5.0 2 +CLJ sp3_sp3_92 C4 C5 O4 HO4 180.000 10.0 3 +CLJ sp3_sp3_93 C9 C5 O4 HO4 60.000 10.0 3 +CLJ sp3_sp3_94 C6 C5 O4 HO4 -60.000 10.0 3 +CLJ sp3_sp3_95 C3 C15 O5 C37 180.000 10.0 3 +CLJ sp3_sp3_96 C14 C15 O5 C37 60.000 10.0 3 +CLJ sp3_sp3_97 H15 C15 O5 C37 -60.000 10.0 3 +CLJ sp2_sp2_23 N1 C7 O3 C8 180.000 5.0 2 +CLJ sp2_sp2_24 O2 C7 O3 C8 0.000 5.0 2 +CLJ sp2_sp3_17 O7 C25 O7 C21 180.000 20.0 3 +CLJ sp2_sp3_18 H25 C25 O7 C21 -60.000 20.0 3 +CLJ sp2_sp3_19 H25A C25 O7 C21 60.000 20.0 3 +CLJ sp2_sp3_20 H25B C25 O7 C21 180.000 20.0 3 +CLJ sp2_sp2_25 C21 C22 O8 C26 180.000 5.0 2 +CLJ sp2_sp2_26 C23 C22 O8 C26 0.000 5.0 2 +CLJ sp2_sp3_21 O8 C26 O8 C22 180.000 20.0 3 +CLJ sp2_sp3_22 H26 C26 O8 C22 -60.000 20.0 3 +CLJ sp2_sp3_23 H26A C26 O8 C22 60.000 20.0 3 +CLJ sp2_sp3_24 H26B C26 O8 C22 180.000 20.0 3 +CLJ sp2_sp2_27 C10 C11 C12 C13 180.000 5.0 2 +CLJ sp2_sp2_28 C10 C11 C12 H12 0.000 5.0 2 +CLJ sp2_sp2_29 H11 C11 C12 C13 0.000 5.0 2 +CLJ sp2_sp2_30 H11 C11 C12 H12 180.000 5.0 2 +CLJ sp3_sp3_98 O10 C31 O12 N2 180.000 10.0 3 +CLJ sp3_sp3_99 C32 C31 O12 N2 60.000 10.0 3 +CLJ sp3_sp3_100 H31 C31 O12 N2 -60.000 10.0 3 +CLJ sp3_sp3_101 C38 C37 O13 C36 60.000 10.0 3 +CLJ sp3_sp3_102 O5 C37 O13 C36 60.000 10.0 3 +CLJ sp3_sp3_103 H37 C37 O13 C36 -60.000 10.0 3 +CLJ sp2_sp3_25 C2 C3 C15 O5 150.000 20.0 6 +CLJ sp2_sp3_26 C2 C3 C15 C14 -90.000 20.0 6 +CLJ sp2_sp3_27 C2 C3 C15 H15 30.000 20.0 6 +CLJ sp2_sp3_28 C4 C3 C15 O5 -30.000 20.0 6 +CLJ sp2_sp3_29 C4 C3 C15 C14 90.000 20.0 6 +CLJ sp2_sp3_30 C4 C3 C15 H15 -150.000 20.0 6 +CLJ sp3_sp3_104 C35 C39 O15 HO15 180.000 10.0 3 +CLJ sp3_sp3_105 C38 C39 O15 HO15 60.000 10.0 3 +CLJ sp3_sp3_106 H39 C39 O15 HO15 -60.000 10.0 3 +CLJ sp2_sp2_31 C17 C16 C4 C5 180.000 5.0 2 +CLJ sp2_sp2_32 C17 C16 C4 C3 0.000 5.0 2 +CLJ sp2_sp2_33 H16 C16 C4 C5 0.000 5.0 2 +CLJ sp2_sp2_34 H16 C16 C4 C3 180.000 5.0 2 +CLJ sp3_sp3_107 C16 C17 S1 S2 180.000 10.0 3 +CLJ sp3_sp3_108 H17 C17 S1 S2 60.000 10.0 3 +CLJ sp3_sp3_109 H17A C17 S1 S2 -60.000 10.0 3 +CLJ sp2_sp3_31 C4 C16 C17 H17 0.000 20.0 6 +CLJ sp2_sp3_32 C4 C16 C17 S1 120.000 20.0 6 +CLJ sp2_sp3_33 C4 C16 C17 H17A -120.000 20.0 6 +CLJ sp2_sp3_34 H16 C16 C17 H17 180.000 20.0 6 +CLJ sp2_sp3_35 H16 C16 C17 S1 -60.000 20.0 6 +CLJ sp2_sp3_36 H16 C16 C17 H17A 60.000 20.0 6 +CLJ sp3_sp3_110 H18 C18 S3 S2 180.000 10.0 3 +CLJ sp3_sp3_111 H18A C18 S3 S2 60.000 10.0 3 +CLJ sp3_sp3_112 H18B C18 S3 S2 -60.000 10.0 3 +CLJ sp2_sp2_35 C19 C20 O6 C41 180.000 5.0 2 +CLJ sp2_sp2_36 C21 C20 O6 C41 0.000 5.0 2 +CLJ sp2_sp2_37 C20 C21 O7 C25 180.000 5.0 2 +CLJ sp2_sp2_38 C22 C21 O7 C25 0.000 5.0 2 +CLJ const_20 C20 C19 C24 C23 0.000 0.0 1 +CLJ const_21 C20 C19 C24 C28 180.000 0.0 1 +CLJ const_22 I1 C19 C24 C23 180.000 0.0 1 +CLJ const_23 I1 C19 C24 C28 0.000 0.0 1 +CLJ sp2_sp2_39 C22 C23 C27 S4 180.000 5.0 2 +CLJ sp2_sp2_40 C22 C23 C27 O9 0.000 5.0 2 +CLJ sp2_sp2_41 C24 C23 C27 S4 0.000 5.0 2 +CLJ sp2_sp2_42 C24 C23 C27 O9 180.000 5.0 2 +CLJ sp2_sp3_37 C23 C24 C28 H28 150.000 20.0 6 +CLJ sp2_sp3_38 C23 C24 C28 H28A -90.000 20.0 6 +CLJ sp2_sp3_39 C23 C24 C28 H28B 30.000 20.0 6 +CLJ sp2_sp3_40 C19 C24 C28 H28 -30.000 20.0 6 +CLJ sp2_sp3_41 C19 C24 C28 H28A 90.000 20.0 6 +CLJ sp2_sp3_42 C19 C24 C28 H28B -150.000 20.0 6 +CLJ sp2_sp3_43 C30 C29 S4 C27 180.000 20.0 3 +CLJ sp2_sp3_44 C33 C29 S4 C27 -60.000 20.0 3 +CLJ sp2_sp3_45 H29 C29 S4 C27 60.000 20.0 3 +CLJ sp3_sp3_113 O10 C30 C34 H34 180.000 10.0 3 +CLJ sp3_sp3_114 O10 C30 C34 H34A -60.000 10.0 3 +CLJ sp3_sp3_115 O10 C30 C34 H34B 60.000 10.0 3 +CLJ sp3_sp3_116 C29 C30 C34 H34 60.000 10.0 3 +CLJ sp3_sp3_117 C29 C30 C34 H34A 180.000 10.0 3 +CLJ sp3_sp3_118 C29 C30 C34 H34B -60.000 10.0 3 +CLJ sp3_sp3_119 H30 C30 C34 H34 -60.000 10.0 3 +CLJ sp3_sp3_120 H30 C30 C34 H34A 60.000 10.0 3 +CLJ sp3_sp3_121 H30 C30 C34 H34B 180.000 10.0 3 +CLJ sp3_sp3_122 C32 C31 O10 C30 60.000 10.0 3 +CLJ sp3_sp3_123 O12 C31 O10 C30 60.000 10.0 3 +CLJ sp3_sp3_124 H31 C31 O10 C30 -60.000 10.0 3 +CLJ sp3_sp3_125 C32 C33 O11 HO11 180.000 10.0 3 +CLJ sp3_sp3_126 C29 C33 O11 HO11 60.000 10.0 3 +CLJ sp3_sp3_127 H33 C33 O11 HO11 -60.000 10.0 3 +CLJ sp3_sp3_128 C36 C35 N2 O12 180.000 10.0 3 +CLJ sp3_sp3_129 C36 C35 N2 HN2 -60.000 10.0 3 +CLJ sp3_sp3_130 C39 C35 N2 O12 60.000 10.0 3 +CLJ sp3_sp3_131 C39 C35 N2 HN2 180.000 10.0 3 +CLJ sp3_sp3_132 H35 C35 N2 O12 -60.000 10.0 3 +CLJ sp3_sp3_133 H35 C35 N2 HN2 60.000 10.0 3 +CLJ sp3_sp3_134 O13 C36 C40 H40 180.000 10.0 3 +CLJ sp3_sp3_135 O13 C36 C40 H40A -60.000 10.0 3 +CLJ sp3_sp3_136 O13 C36 C40 H40B 60.000 10.0 3 +CLJ sp3_sp3_137 C35 C36 C40 H40 60.000 10.0 3 +CLJ sp3_sp3_138 C35 C36 C40 H40A 180.000 10.0 3 +CLJ sp3_sp3_139 C35 C36 C40 H40B -60.000 10.0 3 +CLJ sp3_sp3_140 H36 C36 C40 H40 -60.000 10.0 3 +CLJ sp3_sp3_141 H36 C36 C40 H40A 60.000 10.0 3 +CLJ sp3_sp3_142 H36 C36 C40 H40B 180.000 10.0 3 +CLJ sp3_sp3_143 O13 C37 O5 C15 180.000 10.0 3 +CLJ sp3_sp3_144 C38 C37 O5 C15 60.000 10.0 3 +CLJ sp3_sp3_145 H37 C37 O5 C15 -60.000 10.0 3 +CLJ sp3_sp3_146 C37 C38 O14 HO14 180.000 10.0 3 +CLJ sp3_sp3_147 C39 C38 O14 HO14 60.000 10.0 3 +CLJ sp3_sp3_148 H38 C38 O14 HO14 -60.000 10.0 3 +CLJ sp2_sp3_46 O16 C41 O6 C20 180.000 20.0 3 +CLJ sp2_sp3_47 C42 C41 O6 C20 -60.000 20.0 3 +CLJ sp2_sp3_48 H47 C41 O6 C20 60.000 20.0 3 +CLJ sp3_sp3_149 C41 C42 O17 H52 180.000 10.0 3 +CLJ sp3_sp3_150 C43 C42 O17 H52 60.000 10.0 3 +CLJ sp3_sp3_151 H48 C42 O17 H52 -60.000 10.0 3 +CLJ sp3_sp3_152 C43 C45 O18 H53 180.000 10.0 3 +CLJ sp3_sp3_153 C44 C45 O18 H53 60.000 10.0 3 +CLJ sp3_sp3_154 H51 C45 O18 H53 -60.000 10.0 3 +CLJ sp3_sp3_155 C42 C43 O19 C46 180.000 10.0 3 +CLJ sp3_sp3_156 C45 C43 O19 C46 60.000 10.0 3 +CLJ sp3_sp3_157 H49 C43 O19 C46 -60.000 10.0 3 +CLJ sp3_sp3_158 H54 C46 O19 C43 180.000 10.0 3 +CLJ sp3_sp3_159 H55 C46 O19 C43 60.000 10.0 3 +CLJ sp3_sp3_160 H56 C46 O19 C43 -60.000 10.0 3 +CLJ sp3_sp3_161 O16 C44 C47 H57 180.000 10.0 3 +CLJ sp3_sp3_162 O16 C44 C47 H58 -60.000 10.0 3 +CLJ sp3_sp3_163 O16 C44 C47 H59 60.000 10.0 3 +CLJ sp3_sp3_164 C45 C44 C47 H57 60.000 10.0 3 +CLJ sp3_sp3_165 C45 C44 C47 H58 180.000 10.0 3 +CLJ sp3_sp3_166 C45 C44 C47 H59 -60.000 10.0 3 +CLJ sp3_sp3_167 H50 C44 C47 H57 -60.000 10.0 3 +CLJ sp3_sp3_168 H50 C44 C47 H58 60.000 10.0 3 +CLJ sp3_sp3_169 H50 C44 C47 H59 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -863,99 +997,138 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CLJ chir_1 C5 O4 C9 C4 positive -CLJ chir_2 C15 O5 C3 C14 positive -CLJ chir_3 C29 S4 C30 C33 positive -CLJ chir_4 C30 O10 C29 C34 negative -CLJ chir_5 C31 O12 O10 C32 positive -CLJ chir_6 C33 O11 C29 C32 positive -CLJ chir_7 C35 N2 C36 C39 positive -CLJ chir_8 C36 O13 C35 C40 negative -CLJ chir_9 C37 O13 O5 C38 negative -CLJ chir_10 C38 O14 C37 C39 negative -CLJ chir_11 C39 O15 C38 C35 positive -CLJ chir_12 C41 O6 O16 C42 positive -CLJ chir_13 C42 O17 C41 C43 positive -CLJ chir_14 C43 O19 C42 C45 negative -CLJ chir_15 C44 O16 C45 C47 negative -CLJ chir_16 C45 O18 C43 C44 negative -CLJ chir_17 N2 O12 C35 HN2 both +CLJ chir_1 C5 O4 C9 C4 positive +CLJ chir_2 C15 O5 C3 C14 positive +CLJ chir_3 C29 S4 C30 C33 positive +CLJ chir_4 C30 O10 C29 C34 negative +CLJ chir_5 C31 O12 O10 C32 positive +CLJ chir_6 C33 O11 C29 C32 positive +CLJ chir_7 C35 N2 C36 C39 positive +CLJ chir_8 C36 O13 C35 C40 negative +CLJ chir_9 C37 O13 O5 C38 negative +CLJ chir_10 C38 O14 C37 C39 negative +CLJ chir_11 C39 O15 C38 C35 positive +CLJ chir_12 C41 O6 O16 C42 positive +CLJ chir_13 C42 O17 C41 C43 positive +CLJ chir_14 C43 O19 C42 C45 negative +CLJ chir_15 C44 O16 C45 C47 negative +CLJ chir_16 C45 O18 C43 C44 negative +CLJ chir_17 N2 O12 C35 HN2 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CLJ plan-1 C19 0.020 -CLJ plan-1 C20 0.020 -CLJ plan-1 C21 0.020 -CLJ plan-1 C22 0.020 -CLJ plan-1 C23 0.020 -CLJ plan-1 C24 0.020 -CLJ plan-1 C27 0.020 -CLJ plan-1 C28 0.020 -CLJ plan-1 I1 0.020 -CLJ plan-1 O6 0.020 -CLJ plan-1 O7 0.020 -CLJ plan-1 O8 0.020 -CLJ plan-2 C1 0.020 -CLJ plan-2 C2 0.020 -CLJ plan-2 C6 0.020 -CLJ plan-2 O1 0.020 -CLJ plan-3 C2 0.020 -CLJ plan-3 C7 0.020 -CLJ plan-3 HN1 0.020 -CLJ plan-3 N1 0.020 -CLJ plan-4 C1 0.020 -CLJ plan-4 C2 0.020 -CLJ plan-4 C3 0.020 -CLJ plan-4 N1 0.020 -CLJ plan-5 C15 0.020 -CLJ plan-5 C2 0.020 -CLJ plan-5 C3 0.020 -CLJ plan-5 C4 0.020 -CLJ plan-6 C16 0.020 -CLJ plan-6 C3 0.020 -CLJ plan-6 C4 0.020 -CLJ plan-6 C5 0.020 -CLJ plan-7 C7 0.020 -CLJ plan-7 N1 0.020 -CLJ plan-7 O2 0.020 -CLJ plan-7 O3 0.020 -CLJ plan-8 C10 0.020 -CLJ plan-8 C11 0.020 -CLJ plan-8 C12 0.020 -CLJ plan-8 H11 0.020 -CLJ plan-9 C11 0.020 -CLJ plan-9 C12 0.020 -CLJ plan-9 C13 0.020 -CLJ plan-9 H12 0.020 -CLJ plan-10 C16 0.020 -CLJ plan-10 C17 0.020 -CLJ plan-10 C4 0.020 -CLJ plan-10 H16 0.020 -CLJ plan-11 C23 0.020 -CLJ plan-11 C27 0.020 -CLJ plan-11 O9 0.020 -CLJ plan-11 S4 0.020 +CLJ plan-1 C19 0.020 +CLJ plan-1 C20 0.020 +CLJ plan-1 C21 0.020 +CLJ plan-1 C22 0.020 +CLJ plan-1 C23 0.020 +CLJ plan-1 C24 0.020 +CLJ plan-1 C27 0.020 +CLJ plan-1 C28 0.020 +CLJ plan-1 I1 0.020 +CLJ plan-1 O6 0.020 +CLJ plan-1 O7 0.020 +CLJ plan-1 O8 0.020 +CLJ plan-2 C1 0.020 +CLJ plan-2 C2 0.020 +CLJ plan-2 C6 0.020 +CLJ plan-2 O1 0.020 +CLJ plan-3 C2 0.020 +CLJ plan-3 C7 0.020 +CLJ plan-3 HN1 0.020 +CLJ plan-3 N1 0.020 +CLJ plan-4 C1 0.020 +CLJ plan-4 C2 0.020 +CLJ plan-4 C3 0.020 +CLJ plan-4 N1 0.020 +CLJ plan-5 C15 0.020 +CLJ plan-5 C2 0.020 +CLJ plan-5 C3 0.020 +CLJ plan-5 C4 0.020 +CLJ plan-6 C16 0.020 +CLJ plan-6 C3 0.020 +CLJ plan-6 C4 0.020 +CLJ plan-6 C5 0.020 +CLJ plan-7 C7 0.020 +CLJ plan-7 N1 0.020 +CLJ plan-7 O2 0.020 +CLJ plan-7 O3 0.020 +CLJ plan-8 C10 0.020 +CLJ plan-8 C11 0.020 +CLJ plan-8 C12 0.020 +CLJ plan-8 H11 0.020 +CLJ plan-9 C11 0.020 +CLJ plan-9 C12 0.020 +CLJ plan-9 C13 0.020 +CLJ plan-9 H12 0.020 +CLJ plan-10 C16 0.020 +CLJ plan-10 C17 0.020 +CLJ plan-10 C4 0.020 +CLJ plan-10 H16 0.020 +CLJ plan-11 C23 0.020 +CLJ plan-11 C27 0.020 +CLJ plan-11 O9 0.020 +CLJ plan-11 S4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CLJ ring-1 C1 NO +CLJ ring-1 C2 NO +CLJ ring-1 C3 NO +CLJ ring-1 C4 NO +CLJ ring-1 C5 NO +CLJ ring-1 C6 NO +CLJ ring-2 O10 NO +CLJ ring-2 C29 NO +CLJ ring-2 C30 NO +CLJ ring-2 C31 NO +CLJ ring-2 C32 NO +CLJ ring-2 C33 NO +CLJ ring-3 O13 NO +CLJ ring-3 C35 NO +CLJ ring-3 C36 NO +CLJ ring-3 C37 NO +CLJ ring-3 C38 NO +CLJ ring-3 C39 NO +CLJ ring-4 C19 YES +CLJ ring-4 C20 YES +CLJ ring-4 C21 YES +CLJ ring-4 C22 YES +CLJ ring-4 C23 YES +CLJ ring-4 C24 YES +CLJ ring-5 C41 NO +CLJ ring-5 O16 NO +CLJ ring-5 C42 NO +CLJ ring-5 C43 NO +CLJ ring-5 C44 NO +CLJ ring-5 C45 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -CLJ SMILES ACDLabs 12.01 O=C(OC)NC=6C(=O)CC5(O)C#CC=CC#CC(OC4OC(C(NOC3OC(C(SC(=O)c2c(c(I)c(OC1OC(C)C(O)C(OC)C1O)c(OC)c2OC)C)C(O)C3)C)C(O)C4O)C)C=6\C5=C/CSSSC -CLJ SMILES_CANONICAL CACTVS 3.370 CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2c(I)c(C)c(C(=O)S[C@H]3[C@@H](O)C[C@H](ON[C@@H]4[C@@H](C)O[C@@H](O[C@H]5C#C\C=C/C#C[C@]6(O)CC(=O)C(=C5\C6=C/CSSSC)NC(=O)OC)[C@H](O)[C@H]4O)O[C@@H]3C)c(OC)c2OC)[C@@H]1O -CLJ SMILES CACTVS 3.370 CO[CH]1[CH](O)[CH](C)O[CH](Oc2c(I)c(C)c(C(=O)S[CH]3[CH](O)C[CH](ON[CH]4[CH](C)O[CH](O[CH]5C#CC=CC#C[C]6(O)CC(=O)C(=C5C6=CCSSSC)NC(=O)OC)[CH](O)[CH]4O)O[CH]3C)c(OC)c2OC)[CH]1O -CLJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 Cc1c(c(c(c(c1I)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)OC)O)OC)OC)C(=O)S[C@@H]3[C@H](O[C@H](C[C@@H]3O)ON[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@H]5C#C/C=C\C#C[C@@]\6(CC(=O)C(=C5/C6=C\CSSSC)NC(=O)OC)O)C)C -CLJ SMILES "OpenEye OEToolkits" 1.7.0 Cc1c(c(c(c(c1I)OC2C(C(C(C(O2)C)O)OC)O)OC)OC)C(=O)SC3C(OC(CC3O)ONC4C(OC(C(C4O)O)OC5C#CC=CC#CC6(CC(=O)C(=C5C6=CCSSSC)NC(=O)OC)O)C)C -CLJ InChI InChI 1.03 InChI=1S/C47H59IN2O19S4/c1-20-29(38(60-5)41(62-7)39(31(20)48)68-45-37(56)40(61-6)34(53)22(3)66-45)43(57)72-42-23(4)64-28(18-25(42)51)69-50-32-21(2)65-44(36(55)35(32)54)67-27-14-12-10-11-13-16-47(59)19-26(52)33(49-46(58)63-8)30(27)24(47)15-17-71-73-70-9/h10-11,15,21-23,25,27-28,32,34-37,40,42,44-45,50-51,53-56,59H,17-19H2,1-9H3,(H,49,58)/b11-10-,24-15+/t21-,22+,23-,25+,27+,28+,32-,34+,35+,36-,37-,40-,42-,44+,45+,47+/m1/s1 -CLJ InChIKey InChI 1.03 LOIKQPQFDFXTOY-GZWKDLOHSA-N +CLJ SMILES ACDLabs 12.01 "O=C(OC)NC=6C(=O)CC5(O)C#CC=CC#CC(OC4OC(C(NOC3OC(C(SC(=O)c2c(c(I)c(OC1OC(C)C(O)C(OC)C1O)c(OC)c2OC)C)C(O)C3)C)C(O)C4O)C)C=6\C5=C/CSSSC" +CLJ SMILES_CANONICAL CACTVS 3.370 "CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2c(I)c(C)c(C(=O)S[C@H]3[C@@H](O)C[C@H](ON[C@@H]4[C@@H](C)O[C@@H](O[C@H]5C#C\C=C/C#C[C@]6(O)CC(=O)C(=C5\C6=C/CSSSC)NC(=O)OC)[C@H](O)[C@H]4O)O[C@@H]3C)c(OC)c2OC)[C@@H]1O" +CLJ SMILES CACTVS 3.370 "CO[CH]1[CH](O)[CH](C)O[CH](Oc2c(I)c(C)c(C(=O)S[CH]3[CH](O)C[CH](ON[CH]4[CH](C)O[CH](O[CH]5C#CC=CC#C[C]6(O)CC(=O)C(=C5C6=CCSSSC)NC(=O)OC)[CH](O)[CH]4O)O[CH]3C)c(OC)c2OC)[CH]1O" +CLJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1c(c(c(c(c1I)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)OC)O)OC)OC)C(=O)S[C@@H]3[C@H](O[C@H](C[C@@H]3O)ON[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@H]5C#C/C=C\C#C[C@@]\6(CC(=O)C(=C5/C6=C\CSSSC)NC(=O)OC)O)C)C" +CLJ SMILES "OpenEye OEToolkits" 1.7.0 "Cc1c(c(c(c(c1I)OC2C(C(C(C(O2)C)O)OC)O)OC)OC)C(=O)SC3C(OC(CC3O)ONC4C(OC(C(C4O)O)OC5C#CC=CC#CC6(CC(=O)C(=C5C6=CCSSSC)NC(=O)OC)O)C)C" +CLJ InChI InChI 1.03 "InChI=1S/C47H59IN2O19S4/c1-20-29(38(60-5)41(62-7)39(31(20)48)68-45-37(56)40(61-6)34(53)22(3)66-45)43(57)72-42-23(4)64-28(18-25(42)51)69-50-32-21(2)65-44(36(55)35(32)54)67-27-14-12-10-11-13-16-47(59)19-26(52)33(49-46(58)63-8)30(27)24(47)15-17-71-73-70-9/h10-11,15,21-23,25,27-28,32,34-37,40,42,44-45,50-51,53-56,59H,17-19H2,1-9H3,(H,49,58)/b11-10-,24-15+/t21-,22+,23-,25+,27+,28+,32-,34+,35+,36-,37-,40-,42-,44+,45+,47+/m1/s1" +CLJ InChIKey InChI 1.03 LOIKQPQFDFXTOY-GZWKDLOHSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CLJ acedrg 243 "dictionary generator" -CLJ acedrg_database 11 "data source" -CLJ rdkit 2017.03.2 "Chemoinformatics tool" -CLJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CLJ acedrg 326 "dictionary generator" +CLJ acedrg_database 12 "data source" +CLJ rdkit 2023.03.3 "Chemoinformatics tool" +CLJ servalcat 0.4.120 'optimization tool' diff --git a/c/CMD.cif b/c/CMD.cif index 202ba468e..a45295642 100644 --- a/c/CMD.cif +++ b/c/CMD.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,194 +7,281 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CMD CMD "3'-DESAMINO-3'-(3-CYANO-4-MORPHOLINYL)-DOXORUBICIN" NON-POLYMER 80 46 . -# +CMD CMD "3'-DESAMINO-3'-(3-CYANO-4-MORPHOLINYL)-DOXORUBICIN" NON-POLYMER 80 46 . + data_comp_CMD -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CMD C1 C CR16 0 15.510 18.519 4.692 -CMD C2 C CR16 0 16.734 19.149 4.872 -CMD C3 C CR16 0 17.924 18.460 4.737 -CMD C4 C CR6 0 17.917 17.092 4.412 -CMD O4 O O2 0 19.047 16.345 4.262 -CMD C5 C CR66 0 16.671 16.425 4.219 -CMD C6 C CR6 0 16.564 14.980 3.873 -CMD O6 O O 0 17.476 14.389 3.259 -CMD C7 C CR66 0 15.302 14.275 4.207 -CMD C8 C CR6 0 15.262 12.871 4.377 -CMD O8 O OH1 0 16.423 12.142 4.232 -CMD C9 C CR66 0 14.062 12.220 4.687 -CMD C10 C CH1 0 14.066 10.709 4.862 -CMD O10 O O2 0 14.707 10.402 6.115 -CMD C11 C CH2 0 12.678 10.081 4.822 -CMD C12 C CT 0 11.666 10.855 5.672 -CMD O12 O OH1 0 12.094 10.840 7.038 -CMD C13 C C 0 10.292 10.147 5.651 -CMD O13 O O 0 9.287 10.671 5.226 -CMD C14 C CH2 0 10.193 8.742 6.194 -CMD O14 O OH1 0 9.147 8.594 7.132 -CMD C15 C CH2 0 11.562 12.301 5.176 -CMD C16 C CR66 0 12.879 12.967 4.845 -CMD C17 C CR6 0 12.908 14.357 4.673 -CMD O17 O OH1 0 11.752 15.092 4.815 -CMD C18 C CR66 0 14.115 15.023 4.352 -CMD C19 C CR6 0 14.162 16.491 4.177 -CMD O19 O O 0 13.164 17.128 3.849 -CMD C20 C CR66 0 15.474 17.170 4.364 -CMD C21 C CH3 0 20.345 16.911 4.475 -CMD "C1'" C CH1 0 15.661 9.366 6.162 -CMD "C2'" C CH2 0 16.465 9.507 7.441 -CMD "C3'" C CH1 0 15.737 9.034 8.701 -CMD "C4'" C CH1 0 15.042 7.682 8.440 -CMD "O4'" O OH1 0 16.011 6.635 8.337 -CMD "C5'" C CH1 0 14.195 7.732 7.171 -CMD "O5'" O O2 0 15.037 8.084 6.052 -CMD "C6'" C CH3 0 13.541 6.412 6.834 -CMD "N3'" N NT 0 16.544 9.001 9.972 -CMD C33 C CH1 0 15.770 8.707 11.209 -CMD C23 C CH2 0 16.230 9.556 12.365 -CMD O16 O O2 0 17.644 9.462 12.517 -CMD C63 C CH2 0 18.357 9.954 11.383 -CMD C53 C CH2 0 17.548 10.071 10.108 -CMD C73 C CSP 0 15.922 7.287 11.580 -CMD N73 N NSP 0 16.027 6.168 11.815 -CMD H1 H H 0 14.711 19.006 4.788 -CMD H2 H H 0 16.760 20.063 5.091 -CMD H3 H H 0 18.738 18.915 4.866 -CMD HO8 H H 0 16.816 11.818 4.926 -CMD H10 H H 0 14.592 10.316 4.124 -CMD H111 H H 0 12.738 9.160 5.144 -CMD H112 H H 0 12.364 10.058 3.893 -CMD HO12 H H 0 12.673 11.440 7.188 -CMD H141 H H 0 11.036 8.492 6.613 -CMD H142 H H 0 10.039 8.140 5.443 -CMD HO14 H H 0 9.038 7.768 7.290 -CMD H151 H H 0 11.100 12.833 5.871 -CMD H152 H H 0 10.996 12.322 4.364 -CMD HO17 H H 0 11.666 15.635 5.478 -CMD H211 H H 0 20.407 17.251 5.382 -CMD H212 H H 0 20.491 17.636 3.845 -CMD H213 H H 0 21.020 16.226 4.340 -CMD "H1'" H H 0 16.282 9.473 5.399 -CMD "H2'1" H H 0 17.298 8.996 7.349 -CMD "H2'2" H H 0 16.705 10.452 7.548 -CMD "H3'" H H 0 15.025 9.689 8.869 -CMD "H4'" H H 0 14.446 7.478 9.199 -CMD "HO4'" H H 0 16.429 6.683 7.608 -CMD "H5'" H H 0 13.487 8.424 7.285 -CMD "H6'1" H H 0 14.187 5.829 6.403 -CMD "H6'2" H H 0 12.793 6.565 6.235 -CMD "H6'3" H H 0 13.221 5.992 7.649 -CMD H33 H H 0 14.810 8.877 11.050 -CMD H231 H H 0 15.797 9.248 13.187 -CMD H232 H H 0 15.970 10.489 12.222 -CMD H631 H H 0 19.117 9.363 11.215 -CMD H632 H H 0 18.715 10.837 11.605 -CMD H531 H H 0 17.100 10.945 10.085 -CMD H532 H H 0 18.168 10.036 9.351 +CMD C1 C1 C CR16 0 15.562 18.533 4.524 +CMD C2 C2 C CR16 0 16.691 19.087 3.987 +CMD C3 C3 C CR16 0 17.709 18.307 3.502 +CMD C4 C4 C CR6 0 17.613 16.908 3.549 +CMD O4 O4 O O 0 18.564 16.042 3.092 +CMD C5 C5 C CR66 0 16.446 16.307 4.096 +CMD C6 C6 C CR6 0 16.271 14.824 4.180 +CMD O6 O6 O O 0 17.181 14.054 3.805 +CMD C7 C7 C CR66 0 14.985 14.250 4.697 +CMD C8 C8 C CR6 0 14.797 12.873 4.702 +CMD O8 O8 O OH1 0 15.805 12.101 4.227 +CMD C9 C9 C CR66 0 13.584 12.309 5.189 +CMD C10 C10 C CH1 0 13.342 10.808 5.211 +CMD O10 O10 O O2 0 14.237 10.257 6.195 +CMD C11 C11 C CH2 0 11.918 10.357 5.522 +CMD C12 C12 C CT 0 11.216 11.174 6.618 +CMD O12 O12 O OH1 0 11.893 11.065 7.876 +CMD C13 C13 C C 0 9.767 10.627 6.727 +CMD O13 O13 O O 0 8.890 11.010 5.997 +CMD C14 C14 C CH2 0 9.340 9.560 7.711 +CMD O14 O14 O OH1 0 8.785 10.075 8.899 +CMD C15 C15 C CH2 0 11.256 12.661 6.202 +CMD C16 C16 C CR66 0 12.585 13.172 5.679 +CMD C17 C17 C CR6 0 12.784 14.561 5.659 +CMD O17 O17 O OH1 0 11.751 15.293 6.139 +CMD C18 C18 C CR66 0 13.967 15.116 5.187 +CMD C19 C19 C CR6 0 14.173 16.574 5.177 +CMD O19 O19 O O 0 13.299 17.316 5.640 +CMD C20 C20 C CR66 0 15.425 17.154 4.583 +CMD C21 C21 C CH3 0 19.792 16.467 2.478 +CMD "C1'" C1* C CH1 0 14.967 9.030 6.055 +CMD "C2'" C2* C CH2 0 16.242 9.140 6.869 +CMD "C3'" C3* C CH1 0 16.121 8.804 8.379 +CMD "C4'" C4* C CH1 0 15.263 7.530 8.544 +CMD "O4'" O4* O OH1 0 16.047 6.424 8.085 +CMD "C5'" C5* C CH1 0 13.923 7.678 7.809 +CMD "O5'" O5* O O2 0 14.161 7.909 6.400 +CMD "C6'" C6* C CH3 0 13.005 6.479 7.896 +CMD "N3'" N3* N N30 0 17.344 8.707 9.242 +CMD C33 C33 C CH1 0 17.189 8.902 10.739 +CMD C23 C23 C CH2 0 18.258 9.760 11.394 +CMD O16 O16 O O2 0 19.604 9.499 10.951 +CMD C63 C63 C CH2 0 19.803 8.900 9.662 +CMD C53 C53 C CH2 0 18.666 9.148 8.692 +CMD C73 C73 C CSP 0 17.168 7.598 11.468 +CMD N73 N73 N NSP 0 17.152 6.600 12.021 +CMD H1 H1 H H 0 14.880 19.093 4.846 +CMD H2 H2 H H 0 16.776 20.024 3.949 +CMD H3 H3 H H 0 18.471 18.723 3.143 +CMD HO8 HO8 H H 0 15.642 11.285 4.219 +CMD H10 H10 H H 0 13.578 10.455 4.323 +CMD H111 H111 H H 0 11.939 9.420 5.799 +CMD H112 H112 H H 0 11.389 10.406 4.701 +CMD HO12 HO12 H H 0 12.090 10.273 8.090 +CMD H141 H141 H H 0 10.114 9.007 7.939 +CMD H142 H142 H H 0 8.681 8.975 7.284 +CMD HO14 HO14 H H 0 8.569 9.429 9.398 +CMD H151 H151 H H 0 11.002 13.185 6.978 +CMD H152 H152 H H 0 10.586 12.815 5.519 +CMD HO17 HO17 H H 0 11.903 16.122 6.110 +CMD H211 H211 H H 0 19.595 16.993 1.685 +CMD H212 H212 H H 0 20.310 15.686 2.225 +CMD H213 H213 H H 0 20.303 17.002 3.106 +CMD "H1'" H1' H H 0 15.238 8.925 5.108 +CMD "H2'1" H2'1 H H 0 16.584 10.054 6.777 +CMD "H2'2" H2'2 H H 0 16.905 8.541 6.466 +CMD "H3'" H3' H H 0 15.595 9.546 8.766 +CMD "H4'" H4' H H 0 15.081 7.399 9.507 +CMD "HO4'" HO4' H H 0 15.789 5.700 8.427 +CMD "H5'" H5' H H 0 13.443 8.455 8.186 +CMD "H6'1" H6'1 H H 0 12.189 6.661 7.400 +CMD "H6'2" H6'2 H H 0 12.784 6.303 8.827 +CMD "H6'3" H6'3 H H 0 13.446 5.700 7.515 +CMD H33 H33 H H 0 16.318 9.321 10.918 +CMD H231 H231 H H 0 18.216 9.630 12.365 +CMD H232 H232 H H 0 18.048 10.702 11.223 +CMD H631 H631 H H 0 19.924 7.932 9.775 +CMD H632 H632 H H 0 20.631 9.259 9.276 +CMD H531 H531 H H 0 18.630 10.108 8.467 +CMD H532 H532 H H 0 18.857 8.658 7.861 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CMD C1 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(H){1|H<1>,1|O<1>,3|C<3>} +CMD C2 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(H){1|O<2>,2|C<3>} +CMD C3 C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +CMD C4 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(OC){1|H<1>,1|O<1>,3|C<3>} +CMD O4 O(C[6a]C[6,6a]C[6a])(CH3) +CMD C5 C[6,6a](C[6,6a]C[6a]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]O){1|O<1>,2|H<1>,3|C<3>} +CMD C6 C[6](C[6,6a]C[6,6a]C[6a])2(O){2|O<2>,5|C<3>} +CMD O6 O(C[6]C[6,6a]2) +CMD C7 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6,6a]O)(C[6]C[6,6a]O){1|C<4>,1|O<1>,1|O<2>,3|C<3>} +CMD C8 C[6a](C[6,6a]C[6,6a]C[6])2(OH){1|H<1>,1|O<1>,1|O<2>,2|C<4>,3|C<3>} +CMD O8 O(C[6a]C[6,6a]2)(H) +CMD C9 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6,6a]O)(C[6]C[6]HO){1|C<4>,1|O<2>,2|C<3>,4|H<1>} +CMD C10 C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(OC[6])(H){1|C<4>,2|O<2>,3|C<3>} +CMD O10 O(C[6]C[6,6a]C[6]H)(C[6]C[6]O[6]H) +CMD C11 C[6](C[6]C[6,6a]HO)(C[6]C[6]CO)(H)2{2|C<3>,2|H<1>} +CMD C12 C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CCO)(OH){1|H<1>,1|O<2>,2|C<3>} +CMD O12 O(C[6]C[6]2C)(H) +CMD C13 C(C[6]C[6]2O)(CHHO)(O) +CMD O13 O(CC[6]C) +CMD C14 C(CC[6]O)(OH)(H)2 +CMD O14 O(CCHH)(H) +CMD C15 C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CO)(H)2{1|C<4>,1|O<2>,2|C<3>,2|H<1>} +CMD C16 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6,6a]O)(C[6]C[6]HH){1|C<4>,1|H<1>,3|C<3>,3|O<2>} +CMD C17 C[6a](C[6,6a]C[6,6a]C[6])2(OH){1|O<1>,2|C<4>,2|H<1>,3|C<3>} +CMD O17 O(C[6a]C[6,6a]2)(H) +CMD C18 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6,6a]O)(C[6]C[6,6a]O){1|C<4>,1|O<1>,1|O<2>,3|C<3>} +CMD C19 C[6](C[6,6a]C[6,6a]C[6a])2(O){1|H<1>,1|O<2>,5|C<3>} +CMD O19 O(C[6]C[6,6a]2) +CMD C20 C[6,6a](C[6,6a]C[6a]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]H){1|H<1>,1|O<1>,1|O<2>,3|C<3>} +CMD C21 C(OC[6a])(H)3 +CMD "C1'" C[6](C[6]C[6]HH)(O[6]C[6])(OC[6])(H){1|N<3>,2|C<4>,2|H<1>} +CMD "C2'" C[6](C[6]C[6]N[6]H)(C[6]O[6]HO)(H)2{1|H<1>,1|O<2>,3|C<4>} +CMD "C3'" C[6](C[6]C[6]HH)(C[6]C[6]HO)(N[6]C[6]2)(H){1|C<2>,2|O<2>,3|C<4>,5|H<1>} +CMD "C4'" C[6](C[6]C[6]N[6]H)(C[6]O[6]CH)(OH)(H){2|H<1>,3|C<4>} +CMD "O4'" O(C[6]C[6]2H)(H) +CMD "C5'" C[6](C[6]C[6]HO)(O[6]C[6])(CH3)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>} +CMD "O5'" O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|O<2>,3|H<1>} +CMD "C6'" C(C[6]C[6]O[6]H)(H)3 +CMD "N3'" N[6](C[6]C[6]2H)(C[6]C[6]CH)(C[6]C[6]HH){2|C<4>,2|O<2>,7|H<1>} +CMD C33 C[6](C[6]O[6]HH)(N[6]C[6]2)(CN)(H){3|C<4>,3|H<1>} +CMD C23 C[6](C[6]N[6]CH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +CMD O16 O[6](C[6]C[6]HH)2{1|C<2>,1|N<3>,3|H<1>} +CMD C63 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +CMD C53 C[6](C[6]O[6]HH)(N[6]C[6]2)(H)2{1|C<2>,2|H<1>,3|C<4>} +CMD C73 C(C[6]C[6]N[6]H)(N) +CMD N73 N(CC[6]) +CMD H1 H(C[6a]C[6,6a]C[6a]) +CMD H2 H(C[6a]C[6a]2) +CMD H3 H(C[6a]C[6a]2) +CMD HO8 H(OC[6a]) +CMD H10 H(C[6]C[6,6a]C[6]O) +CMD H111 H(C[6]C[6]2H) +CMD H112 H(C[6]C[6]2H) +CMD HO12 H(OC[6]) +CMD H141 H(CCHO) +CMD H142 H(CCHO) +CMD HO14 H(OC) +CMD H151 H(C[6]C[6,6a]C[6]H) +CMD H152 H(C[6]C[6,6a]C[6]H) +CMD HO17 H(OC[6a]) +CMD H211 H(CHHO) +CMD H212 H(CHHO) +CMD H213 H(CHHO) +CMD "H1'" H(C[6]C[6]O[6]O) +CMD "H2'1" H(C[6]C[6]2H) +CMD "H2'2" H(C[6]C[6]2H) +CMD "H3'" H(C[6]C[6]2N[6]) +CMD "H4'" H(C[6]C[6]2O) +CMD "HO4'" H(OC[6]) +CMD "H5'" H(C[6]C[6]O[6]C) +CMD "H6'1" H(CC[6]HH) +CMD "H6'2" H(CC[6]HH) +CMD "H6'3" H(CC[6]HH) +CMD H33 H(C[6]C[6]N[6]C) +CMD H231 H(C[6]C[6]O[6]H) +CMD H232 H(C[6]C[6]O[6]H) +CMD H631 H(C[6]C[6]O[6]H) +CMD H632 H(C[6]C[6]O[6]H) +CMD H531 H(C[6]C[6]N[6]H) +CMD H532 H(C[6]C[6]N[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CMD C1 C2 DOUBLE y 1.388 0.0167 1.388 0.0167 -CMD C1 C20 SINGLE y 1.386 0.0100 1.386 0.0100 -CMD C2 C3 SINGLE y 1.375 0.0172 1.375 0.0172 -CMD C3 C4 DOUBLE y 1.397 0.0100 1.397 0.0100 -CMD C4 O4 SINGLE n 1.356 0.0100 1.356 0.0100 -CMD C4 C5 SINGLE y 1.415 0.0100 1.415 0.0100 -CMD O4 C21 SINGLE n 1.429 0.0105 1.429 0.0105 -CMD C5 C6 SINGLE n 1.469 0.0164 1.469 0.0164 -CMD C5 C20 DOUBLE y 1.410 0.0100 1.410 0.0100 -CMD C6 O6 DOUBLE n 1.244 0.0200 1.244 0.0200 -CMD C6 C7 SINGLE n 1.463 0.0186 1.463 0.0186 -CMD C7 C8 DOUBLE y 1.407 0.0116 1.407 0.0116 -CMD C7 C18 SINGLE y 1.403 0.0114 1.403 0.0114 -CMD C8 O8 SINGLE n 1.374 0.0155 1.374 0.0155 -CMD C8 C9 SINGLE y 1.393 0.0103 1.393 0.0103 -CMD C9 C10 SINGLE n 1.515 0.0100 1.515 0.0100 -CMD C9 C16 DOUBLE y 1.395 0.0120 1.395 0.0120 -CMD C10 O10 SINGLE n 1.434 0.0148 1.434 0.0148 -CMD C10 C11 SINGLE n 1.520 0.0132 1.520 0.0132 -CMD O10 "C1'" SINGLE n 1.403 0.0143 1.403 0.0143 -CMD C11 C12 SINGLE n 1.529 0.0100 1.529 0.0100 -CMD C12 O12 SINGLE n 1.427 0.0129 1.427 0.0129 -CMD C12 C13 SINGLE n 1.536 0.0125 1.536 0.0125 -CMD C12 C15 SINGLE n 1.517 0.0164 1.517 0.0164 -CMD C13 O13 DOUBLE n 1.210 0.0100 1.210 0.0100 -CMD C13 C14 SINGLE n 1.503 0.0137 1.503 0.0137 -CMD C14 O14 SINGLE n 1.412 0.0134 1.412 0.0134 -CMD C15 C16 SINGLE n 1.506 0.0100 1.506 0.0100 -CMD C16 C17 SINGLE y 1.393 0.0103 1.393 0.0103 -CMD C17 O17 SINGLE n 1.374 0.0155 1.374 0.0155 -CMD C17 C18 DOUBLE y 1.407 0.0116 1.407 0.0116 -CMD C18 C19 SINGLE n 1.463 0.0186 1.463 0.0186 -CMD C19 O19 DOUBLE n 1.227 0.0124 1.227 0.0124 -CMD C19 C20 SINGLE n 1.484 0.0104 1.484 0.0104 -CMD "C1'" "C2'" SINGLE n 1.507 0.0154 1.507 0.0154 -CMD "C1'" "O5'" SINGLE n 1.422 0.0172 1.422 0.0172 -CMD "C2'" "C3'" SINGLE n 1.522 0.0100 1.522 0.0100 -CMD "C3'" "C4'" SINGLE n 1.529 0.0161 1.529 0.0161 -CMD "C3'" "N3'" SINGLE n 1.480 0.0142 1.480 0.0142 -CMD "C4'" "O4'" SINGLE n 1.428 0.0123 1.428 0.0123 -CMD "C4'" "C5'" SINGLE n 1.525 0.0174 1.525 0.0174 -CMD "C5'" "O5'" SINGLE n 1.444 0.0117 1.444 0.0117 -CMD "C5'" "C6'" SINGLE n 1.510 0.0100 1.510 0.0100 -CMD "N3'" C33 SINGLE n 1.456 0.0200 1.456 0.0200 -CMD "N3'" C53 SINGLE n 1.464 0.0103 1.464 0.0103 -CMD C33 C23 SINGLE n 1.507 0.0200 1.507 0.0200 -CMD C33 C73 SINGLE n 1.474 0.0100 1.474 0.0100 -CMD C23 O16 SINGLE n 1.424 0.0113 1.424 0.0113 -CMD O16 C63 SINGLE n 1.422 0.0100 1.422 0.0100 -CMD C63 C53 SINGLE n 1.508 0.0100 1.508 0.0100 -CMD C73 N73 TRIPLE n 1.149 0.0200 1.149 0.0200 -CMD C1 H1 SINGLE n 1.082 0.0130 0.941 0.0157 -CMD C2 H2 SINGLE n 1.082 0.0130 0.940 0.0131 -CMD C3 H3 SINGLE n 1.082 0.0130 0.942 0.0175 -CMD O8 HO8 SINGLE n 0.966 0.0059 0.861 0.0200 -CMD C10 H10 SINGLE n 1.089 0.0100 0.988 0.0175 -CMD C11 H111 SINGLE n 1.089 0.0100 0.981 0.0200 -CMD C11 H112 SINGLE n 1.089 0.0100 0.981 0.0200 -CMD O12 HO12 SINGLE n 0.970 0.0120 0.848 0.0200 -CMD C14 H141 SINGLE n 1.089 0.0100 0.975 0.0200 -CMD C14 H142 SINGLE n 1.089 0.0100 0.975 0.0200 -CMD O14 HO14 SINGLE n 0.970 0.0120 0.848 0.0200 -CMD C15 H151 SINGLE n 1.089 0.0100 0.990 0.0100 -CMD C15 H152 SINGLE n 1.089 0.0100 0.990 0.0100 -CMD O17 HO17 SINGLE n 0.966 0.0059 0.861 0.0200 -CMD C21 H211 SINGLE n 1.089 0.0100 0.971 0.0157 -CMD C21 H212 SINGLE n 1.089 0.0100 0.971 0.0157 -CMD C21 H213 SINGLE n 1.089 0.0100 0.971 0.0157 -CMD "C1'" "H1'" SINGLE n 1.089 0.0100 0.989 0.0183 -CMD "C2'" "H2'1" SINGLE n 1.089 0.0100 0.981 0.0147 -CMD "C2'" "H2'2" SINGLE n 1.089 0.0100 0.981 0.0147 -CMD "C3'" "H3'" SINGLE n 1.089 0.0100 0.981 0.0130 -CMD "C4'" "H4'" SINGLE n 1.089 0.0100 0.989 0.0181 -CMD "O4'" "HO4'" SINGLE n 0.970 0.0120 0.841 0.0200 -CMD "C5'" "H5'" SINGLE n 1.089 0.0100 0.997 0.0100 -CMD "C6'" "H6'1" SINGLE n 1.089 0.0100 0.971 0.0171 -CMD "C6'" "H6'2" SINGLE n 1.089 0.0100 0.971 0.0171 -CMD "C6'" "H6'3" SINGLE n 1.089 0.0100 0.971 0.0171 -CMD C33 H33 SINGLE n 1.089 0.0100 0.988 0.0200 -CMD C23 H231 SINGLE n 1.089 0.0100 0.978 0.0171 -CMD C23 H232 SINGLE n 1.089 0.0100 0.978 0.0171 -CMD C63 H631 SINGLE n 1.089 0.0100 0.978 0.0127 -CMD C63 H632 SINGLE n 1.089 0.0100 0.978 0.0127 -CMD C53 H531 SINGLE n 1.089 0.0100 0.981 0.0200 -CMD C53 H532 SINGLE n 1.089 0.0100 0.981 0.0200 +CMD C1 C2 DOUBLE y 1.382 0.0187 1.382 0.0187 +CMD C1 C20 SINGLE y 1.386 0.0100 1.386 0.0100 +CMD C2 C3 SINGLE y 1.378 0.0156 1.378 0.0156 +CMD C3 C4 DOUBLE y 1.394 0.0100 1.394 0.0100 +CMD C4 O4 SINGLE n 1.354 0.0100 1.354 0.0100 +CMD C4 C5 SINGLE y 1.413 0.0100 1.413 0.0100 +CMD O4 C21 SINGLE n 1.429 0.0125 1.429 0.0125 +CMD C5 C6 SINGLE n 1.471 0.0173 1.471 0.0173 +CMD C5 C20 DOUBLE y 1.410 0.0100 1.410 0.0100 +CMD C6 O6 DOUBLE n 1.244 0.0200 1.244 0.0200 +CMD C6 C7 SINGLE n 1.469 0.0200 1.469 0.0200 +CMD C7 C8 DOUBLE y 1.383 0.0105 1.383 0.0105 +CMD C7 C18 SINGLE y 1.421 0.0100 1.421 0.0100 +CMD C8 O8 SINGLE n 1.349 0.0100 1.349 0.0100 +CMD C8 C9 SINGLE y 1.405 0.0123 1.405 0.0123 +CMD C9 C10 SINGLE n 1.512 0.0100 1.512 0.0100 +CMD C9 C16 DOUBLE y 1.388 0.0200 1.388 0.0200 +CMD C10 O10 SINGLE n 1.432 0.0107 1.432 0.0107 +CMD C10 C11 SINGLE n 1.521 0.0100 1.521 0.0100 +CMD O10 "C1'" SINGLE n 1.404 0.0200 1.404 0.0200 +CMD C11 C12 SINGLE n 1.531 0.0115 1.531 0.0115 +CMD C12 O12 SINGLE n 1.425 0.0121 1.425 0.0121 +CMD C12 C13 SINGLE n 1.537 0.0117 1.537 0.0117 +CMD C12 C15 SINGLE n 1.526 0.0191 1.526 0.0191 +CMD C13 O13 DOUBLE n 1.200 0.0128 1.200 0.0128 +CMD C13 C14 SINGLE n 1.500 0.0188 1.500 0.0188 +CMD C14 O14 SINGLE n 1.409 0.0126 1.409 0.0126 +CMD C15 C16 SINGLE n 1.510 0.0100 1.510 0.0100 +CMD C16 C17 SINGLE y 1.403 0.0100 1.403 0.0100 +CMD C17 O17 SINGLE n 1.349 0.0100 1.349 0.0100 +CMD C17 C18 DOUBLE y 1.383 0.0105 1.383 0.0105 +CMD C18 C19 SINGLE n 1.457 0.0168 1.457 0.0168 +CMD C19 O19 DOUBLE n 1.232 0.0130 1.232 0.0130 +CMD C19 C20 SINGLE n 1.485 0.0186 1.485 0.0186 +CMD "C1'" "C2'" SINGLE n 1.508 0.0115 1.508 0.0115 +CMD "C1'" "O5'" SINGLE n 1.414 0.0100 1.414 0.0100 +CMD "C2'" "C3'" SINGLE n 1.527 0.0122 1.527 0.0122 +CMD "C3'" "C4'" SINGLE n 1.529 0.0100 1.529 0.0100 +CMD "C3'" "N3'" SINGLE n 1.473 0.0100 1.473 0.0100 +CMD "C4'" "O4'" SINGLE n 1.427 0.0100 1.427 0.0100 +CMD "C4'" "C5'" SINGLE n 1.525 0.0100 1.525 0.0100 +CMD "C5'" "O5'" SINGLE n 1.438 0.0114 1.438 0.0114 +CMD "C5'" "C6'" SINGLE n 1.509 0.0100 1.509 0.0100 +CMD "N3'" C33 SINGLE n 1.457 0.0180 1.457 0.0180 +CMD "N3'" C53 SINGLE n 1.465 0.0142 1.465 0.0142 +CMD C33 C23 SINGLE n 1.503 0.0200 1.503 0.0200 +CMD C33 C73 SINGLE n 1.490 0.0130 1.490 0.0130 +CMD C23 O16 SINGLE n 1.423 0.0183 1.423 0.0183 +CMD O16 C63 SINGLE n 1.422 0.0144 1.422 0.0144 +CMD C63 C53 SINGLE n 1.510 0.0100 1.510 0.0100 +CMD C73 N73 TRIPLE n 1.141 0.0100 1.141 0.0100 +CMD C1 H1 SINGLE n 1.085 0.0150 0.940 0.0159 +CMD C2 H2 SINGLE n 1.085 0.0150 0.942 0.0200 +CMD C3 H3 SINGLE n 1.085 0.0150 0.941 0.0151 +CMD O8 HO8 SINGLE n 0.966 0.0059 0.848 0.0200 +CMD C10 H10 SINGLE n 1.092 0.0100 0.984 0.0110 +CMD C11 H111 SINGLE n 1.092 0.0100 0.977 0.0157 +CMD C11 H112 SINGLE n 1.092 0.0100 0.977 0.0157 +CMD O12 HO12 SINGLE n 0.972 0.0180 0.845 0.0200 +CMD C14 H141 SINGLE n 1.092 0.0100 0.979 0.0110 +CMD C14 H142 SINGLE n 1.092 0.0100 0.979 0.0110 +CMD O14 HO14 SINGLE n 0.972 0.0180 0.844 0.0200 +CMD C15 H151 SINGLE n 1.092 0.0100 0.970 0.0100 +CMD C15 H152 SINGLE n 1.092 0.0100 0.970 0.0100 +CMD O17 HO17 SINGLE n 0.966 0.0059 0.848 0.0200 +CMD C21 H211 SINGLE n 1.092 0.0100 0.971 0.0159 +CMD C21 H212 SINGLE n 1.092 0.0100 0.971 0.0159 +CMD C21 H213 SINGLE n 1.092 0.0100 0.971 0.0159 +CMD "C1'" "H1'" SINGLE n 1.092 0.0100 0.990 0.0107 +CMD "C2'" "H2'1" SINGLE n 1.092 0.0100 0.980 0.0125 +CMD "C2'" "H2'2" SINGLE n 1.092 0.0100 0.980 0.0125 +CMD "C3'" "H3'" SINGLE n 1.092 0.0100 0.986 0.0157 +CMD "C4'" "H4'" SINGLE n 1.092 0.0100 0.990 0.0200 +CMD "O4'" "HO4'" SINGLE n 0.972 0.0180 0.840 0.0200 +CMD "C5'" "H5'" SINGLE n 1.092 0.0100 0.988 0.0102 +CMD "C6'" "H6'1" SINGLE n 1.092 0.0100 0.972 0.0143 +CMD "C6'" "H6'2" SINGLE n 1.092 0.0100 0.972 0.0143 +CMD "C6'" "H6'3" SINGLE n 1.092 0.0100 0.972 0.0143 +CMD C33 H33 SINGLE n 1.092 0.0100 0.982 0.0171 +CMD C23 H231 SINGLE n 1.092 0.0100 0.979 0.0174 +CMD C23 H232 SINGLE n 1.092 0.0100 0.979 0.0174 +CMD C63 H631 SINGLE n 1.092 0.0100 0.981 0.0188 +CMD C63 H632 SINGLE n 1.092 0.0100 0.981 0.0188 +CMD C53 H531 SINGLE n 1.092 0.0100 0.983 0.0200 +CMD C53 H532 SINGLE n 1.092 0.0100 0.983 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -203,160 +289,161 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CMD C2 C1 C20 120.181 1.50 -CMD C2 C1 H1 119.985 1.50 -CMD C20 C1 H1 119.834 1.50 -CMD C1 C2 C3 121.656 1.50 -CMD C1 C2 H2 119.518 1.50 -CMD C3 C2 H2 118.827 1.50 -CMD C2 C3 C4 119.771 1.50 -CMD C2 C3 H3 120.134 1.50 -CMD C4 C3 H3 120.095 1.50 -CMD C3 C4 O4 122.906 1.50 -CMD C3 C4 C5 119.719 1.50 -CMD O4 C4 C5 117.375 1.50 -CMD C4 O4 C21 117.888 1.50 -CMD C4 C5 C6 121.488 1.50 -CMD C4 C5 C20 118.093 1.50 -CMD C6 C5 C20 120.419 1.50 -CMD C5 C6 O6 120.491 1.50 -CMD C5 C6 C7 118.974 1.50 -CMD O6 C6 C7 120.534 1.50 -CMD C6 C7 C8 120.115 1.85 -CMD C6 C7 C18 120.540 1.50 -CMD C8 C7 C18 119.344 1.50 -CMD C7 C8 O8 119.630 2.42 -CMD C7 C8 C9 120.740 1.55 -CMD O8 C8 C9 119.630 2.42 -CMD C8 O8 HO8 120.000 3.00 -CMD C8 C9 C10 119.739 3.00 -CMD C8 C9 C16 119.916 1.50 -CMD C10 C9 C16 120.345 1.50 -CMD C9 C10 O10 108.615 2.09 -CMD C9 C10 C11 112.454 1.55 -CMD C9 C10 H10 108.618 1.50 -CMD O10 C10 C11 110.347 2.52 -CMD O10 C10 H10 108.904 1.51 -CMD C11 C10 H10 108.616 1.50 -CMD C10 O10 "C1'" 116.577 2.53 -CMD C10 C11 C12 111.124 1.57 -CMD C10 C11 H111 109.005 1.50 -CMD C10 C11 H112 109.005 1.50 -CMD C12 C11 H111 108.992 1.50 -CMD C12 C11 H112 108.992 1.50 -CMD H111 C11 H112 108.019 1.50 -CMD C11 C12 O12 108.626 2.18 -CMD C11 C12 C13 111.056 2.52 -CMD C11 C12 C15 111.124 1.57 -CMD O12 C12 C13 108.672 2.53 -CMD O12 C12 C15 109.247 2.43 -CMD C13 C12 C15 111.056 2.52 -CMD C12 O12 HO12 108.581 2.44 -CMD C12 C13 O13 122.598 2.54 -CMD C12 C13 C14 117.298 2.04 -CMD O13 C13 C14 120.104 1.66 -CMD C13 C14 O14 112.684 2.02 -CMD C13 C14 H141 107.985 1.98 -CMD C13 C14 H142 107.985 1.98 -CMD O14 C14 H141 109.314 2.08 -CMD O14 C14 H142 109.314 2.08 -CMD H141 C14 H142 107.985 1.50 -CMD C14 O14 HO14 108.779 2.21 -CMD C12 C15 C16 111.445 2.09 -CMD C12 C15 H151 109.200 1.50 -CMD C12 C15 H152 109.200 1.50 -CMD C16 C15 H151 109.223 1.50 -CMD C16 C15 H152 109.223 1.50 -CMD H151 C15 H152 107.873 1.50 -CMD C9 C16 C15 120.384 1.50 -CMD C9 C16 C17 119.916 1.50 -CMD C15 C16 C17 119.700 1.82 -CMD C16 C17 O17 119.630 2.42 -CMD C16 C17 C18 120.740 1.55 -CMD O17 C17 C18 119.630 2.42 -CMD C17 O17 HO17 120.000 3.00 -CMD C7 C18 C17 119.344 1.50 -CMD C7 C18 C19 120.540 1.50 -CMD C17 C18 C19 120.115 1.85 -CMD C18 C19 O19 120.819 1.50 -CMD C18 C19 C20 118.974 1.50 -CMD O19 C19 C20 120.206 1.50 -CMD C1 C20 C5 120.581 1.50 -CMD C1 C20 C19 118.868 1.50 -CMD C5 C20 C19 120.551 1.50 -CMD O4 C21 H211 109.402 1.50 -CMD O4 C21 H212 109.402 1.50 -CMD O4 C21 H213 109.402 1.50 -CMD H211 C21 H212 109.509 1.50 -CMD H211 C21 H213 109.509 1.50 -CMD H212 C21 H213 109.509 1.50 -CMD O10 "C1'" "C2'" 108.296 1.50 -CMD O10 "C1'" "O5'" 110.325 1.95 -CMD O10 "C1'" "H1'" 109.322 1.50 -CMD "C2'" "C1'" "O5'" 111.005 1.50 -CMD "C2'" "C1'" "H1'" 109.482 1.68 -CMD "O5'" "C1'" "H1'" 109.272 1.61 -CMD "C1'" "C2'" "C3'" 111.124 1.57 -CMD "C1'" "C2'" "H2'1" 109.160 1.50 -CMD "C1'" "C2'" "H2'2" 109.160 1.50 -CMD "C3'" "C2'" "H2'1" 109.117 1.69 -CMD "C3'" "C2'" "H2'2" 109.117 1.69 -CMD "H2'1" "C2'" "H2'2" 108.019 1.50 -CMD "C2'" "C3'" "C4'" 110.196 1.50 -CMD "C2'" "C3'" "N3'" 114.683 3.00 -CMD "C2'" "C3'" "H3'" 107.103 1.50 -CMD "C4'" "C3'" "N3'" 111.834 3.00 -CMD "C4'" "C3'" "H3'" 107.253 1.50 -CMD "N3'" "C3'" "H3'" 106.002 2.00 -CMD "C3'" "C4'" "O4'" 110.652 2.09 -CMD "C3'" "C4'" "C5'" 111.124 1.57 -CMD "C3'" "C4'" "H4'" 108.832 1.50 -CMD "O4'" "C4'" "C5'" 109.153 2.02 -CMD "O4'" "C4'" "H4'" 108.790 1.50 -CMD "C5'" "C4'" "H4'" 109.550 1.50 -CMD "C4'" "O4'" "HO4'" 109.099 3.00 -CMD "C4'" "C5'" "O5'" 109.378 1.54 -CMD "C4'" "C5'" "C6'" 113.192 1.50 -CMD "C4'" "C5'" "H5'" 108.898 1.50 -CMD "O5'" "C5'" "C6'" 106.787 1.50 -CMD "O5'" "C5'" "H5'" 109.141 1.50 -CMD "C6'" "C5'" "H5'" 109.193 1.50 -CMD "C1'" "O5'" "C5'" 113.097 1.50 -CMD "C5'" "C6'" "H6'1" 109.468 1.50 -CMD "C5'" "C6'" "H6'2" 109.468 1.50 -CMD "C5'" "C6'" "H6'3" 109.468 1.50 -CMD "H6'1" "C6'" "H6'2" 109.383 1.59 -CMD "H6'1" "C6'" "H6'3" 109.383 1.59 -CMD "H6'2" "C6'" "H6'3" 109.383 1.59 -CMD "C3'" "N3'" C33 114.235 2.58 -CMD "C3'" "N3'" C53 113.457 2.49 -CMD C33 "N3'" C53 111.782 3.00 -CMD "N3'" C33 C23 110.258 1.51 -CMD "N3'" C33 C73 110.235 1.89 -CMD "N3'" C33 H33 109.302 1.50 -CMD C23 C33 C73 109.549 1.94 -CMD C23 C33 H33 109.200 1.50 -CMD C73 C33 H33 107.865 1.50 -CMD C33 C23 O16 110.767 1.50 -CMD C33 C23 H231 109.339 1.50 -CMD C33 C23 H232 109.339 1.50 -CMD O16 C23 H231 109.307 1.50 -CMD O16 C23 H232 109.307 1.50 -CMD H231 C23 H232 107.974 1.50 -CMD C23 O16 C63 109.815 1.50 -CMD O16 C63 C53 111.556 1.50 -CMD O16 C63 H631 109.195 1.50 -CMD O16 C63 H632 109.195 1.50 -CMD C53 C63 H631 109.320 1.50 -CMD C53 C63 H632 109.320 1.50 -CMD H631 C63 H632 108.175 1.50 -CMD "N3'" C53 C63 109.517 1.50 -CMD "N3'" C53 H531 109.790 1.50 -CMD "N3'" C53 H532 109.790 1.50 -CMD C63 C53 H531 109.718 1.50 -CMD C63 C53 H532 109.718 1.50 -CMD H531 C53 H532 108.265 1.50 -CMD C33 C73 N73 177.116 1.87 +CMD C2 C1 C20 120.187 1.50 +CMD C2 C1 H1 119.907 1.50 +CMD C20 C1 H1 119.906 1.50 +CMD C1 C2 C3 121.502 1.50 +CMD C1 C2 H2 119.563 1.50 +CMD C3 C2 H2 118.935 1.50 +CMD C2 C3 C4 119.715 1.50 +CMD C2 C3 H3 120.129 1.50 +CMD C4 C3 H3 120.156 1.50 +CMD C3 C4 O4 123.111 1.50 +CMD C3 C4 C5 119.817 1.50 +CMD O4 C4 C5 117.072 1.50 +CMD C4 O4 C21 117.750 1.50 +CMD C4 C5 C6 121.664 1.50 +CMD C4 C5 C20 117.979 1.50 +CMD C6 C5 C20 120.357 1.50 +CMD C5 C6 O6 120.831 1.50 +CMD C5 C6 C7 118.952 1.50 +CMD O6 C6 C7 120.217 1.50 +CMD C6 C7 C8 120.263 1.50 +CMD C6 C7 C18 120.409 1.50 +CMD C8 C7 C18 119.328 2.01 +CMD C7 C8 O8 121.568 1.50 +CMD C7 C8 C9 121.011 1.50 +CMD O8 C8 C9 117.421 3.00 +CMD C8 O8 HO8 108.172 2.24 +CMD C8 C9 C10 119.764 3.00 +CMD C8 C9 C16 119.661 1.55 +CMD C10 C9 C16 120.575 1.50 +CMD C9 C10 O10 108.858 3.00 +CMD C9 C10 C11 111.926 3.00 +CMD C9 C10 H10 108.540 1.77 +CMD O10 C10 C11 110.238 3.00 +CMD O10 C10 H10 108.986 1.50 +CMD C11 C10 H10 108.733 1.50 +CMD C10 O10 "C1'" 116.671 3.00 +CMD C10 C11 C12 112.561 3.00 +CMD C10 C11 H111 108.835 1.50 +CMD C10 C11 H112 108.835 1.50 +CMD C12 C11 H111 108.809 1.50 +CMD C12 C11 H112 108.809 1.50 +CMD H111 C11 H112 107.710 1.50 +CMD C11 C12 O12 108.998 3.00 +CMD C11 C12 C13 109.938 3.00 +CMD C11 C12 C15 108.766 2.25 +CMD O12 C12 C13 107.852 3.00 +CMD O12 C12 C15 109.908 1.55 +CMD C13 C12 C15 108.478 3.00 +CMD C12 O12 HO12 109.125 2.88 +CMD C12 C13 O13 121.084 1.50 +CMD C12 C13 C14 118.797 3.00 +CMD O13 C13 C14 120.120 3.00 +CMD C13 C14 O14 114.248 3.00 +CMD C13 C14 H141 109.174 1.50 +CMD C13 C14 H142 109.174 1.50 +CMD O14 C14 H141 109.111 2.29 +CMD O14 C14 H142 109.111 2.29 +CMD H141 C14 H142 107.486 1.50 +CMD C14 O14 HO14 108.692 3.00 +CMD C12 C15 C16 113.999 1.50 +CMD C12 C15 H151 108.692 1.50 +CMD C12 C15 H152 108.692 1.50 +CMD C16 C15 H151 108.740 1.50 +CMD C16 C15 H152 108.740 1.50 +CMD H151 C15 H152 107.558 1.50 +CMD C9 C16 C15 121.195 1.75 +CMD C9 C16 C17 119.661 1.55 +CMD C15 C16 C17 119.144 2.73 +CMD C16 C17 O17 117.421 3.00 +CMD C16 C17 C18 121.011 1.50 +CMD O17 C17 C18 121.568 1.50 +CMD C17 O17 HO17 108.172 2.24 +CMD C7 C18 C17 119.328 2.01 +CMD C7 C18 C19 120.409 1.50 +CMD C17 C18 C19 120.263 1.50 +CMD C18 C19 O19 120.270 1.50 +CMD C18 C19 C20 119.316 1.50 +CMD O19 C19 C20 120.414 1.50 +CMD C1 C20 C5 120.800 1.50 +CMD C1 C20 C19 118.644 1.50 +CMD C5 C20 C19 120.557 1.50 +CMD O4 C21 H211 109.400 1.50 +CMD O4 C21 H212 109.400 1.50 +CMD O4 C21 H213 109.400 1.50 +CMD H211 C21 H212 109.501 1.55 +CMD H211 C21 H213 109.501 1.55 +CMD H212 C21 H213 109.501 1.55 +CMD O10 "C1'" "C2'" 108.167 1.50 +CMD O10 "C1'" "O5'" 110.372 3.00 +CMD O10 "C1'" "H1'" 109.345 1.50 +CMD "C2'" "C1'" "O5'" 111.316 2.20 +CMD "C2'" "C1'" "H1'" 109.353 2.10 +CMD "O5'" "C1'" "H1'" 108.779 1.50 +CMD "C1'" "C2'" "C3'" 110.061 3.00 +CMD "C1'" "C2'" "H2'1" 109.262 1.50 +CMD "C1'" "C2'" "H2'2" 109.262 1.50 +CMD "C3'" "C2'" "H2'1" 109.470 1.50 +CMD "C3'" "C2'" "H2'2" 109.470 1.50 +CMD "H2'1" "C2'" "H2'2" 108.004 1.50 +CMD "C2'" "C3'" "C4'" 110.097 1.50 +CMD "C2'" "C3'" "N3'" 113.585 3.00 +CMD "C2'" "C3'" "H3'" 106.660 1.50 +CMD "C4'" "C3'" "N3'" 109.306 1.50 +CMD "C4'" "C3'" "H3'" 106.867 1.50 +CMD "N3'" "C3'" "H3'" 106.491 2.56 +CMD "C3'" "C4'" "O4'" 109.443 3.00 +CMD "C3'" "C4'" "C5'" 111.120 2.93 +CMD "C3'" "C4'" "H4'" 108.316 1.50 +CMD "O4'" "C4'" "C5'" 109.382 3.00 +CMD "O4'" "C4'" "H4'" 108.741 1.57 +CMD "C5'" "C4'" "H4'" 109.597 1.50 +CMD "C4'" "O4'" "HO4'" 109.051 3.00 +CMD "C4'" "C5'" "O5'" 109.450 2.26 +CMD "C4'" "C5'" "C6'" 113.269 1.50 +CMD "C4'" "C5'" "H5'" 108.970 1.50 +CMD "O5'" "C5'" "C6'" 106.701 1.69 +CMD "O5'" "C5'" "H5'" 109.090 1.50 +CMD "C6'" "C5'" "H5'" 109.080 1.50 +CMD "C1'" "O5'" "C5'" 114.226 1.50 +CMD "C5'" "C6'" "H6'1" 109.478 1.50 +CMD "C5'" "C6'" "H6'2" 109.478 1.50 +CMD "C5'" "C6'" "H6'3" 109.478 1.50 +CMD "H6'1" "C6'" "H6'2" 109.418 1.50 +CMD "H6'1" "C6'" "H6'3" 109.418 1.50 +CMD "H6'2" "C6'" "H6'3" 109.418 1.50 +CMD "C3'" "N3'" C33 114.389 3.00 +CMD "C3'" "N3'" C53 113.913 3.00 +CMD C33 "N3'" C53 112.165 3.00 +CMD "N3'" C33 C23 110.300 2.93 +CMD "N3'" C33 C73 112.360 1.50 +CMD "N3'" C33 H33 109.395 3.00 +CMD C23 C33 C73 109.580 3.00 +CMD C23 C33 H33 109.124 1.50 +CMD C73 C33 H33 106.962 1.50 +CMD C33 C23 O16 110.815 2.73 +CMD C33 C23 H231 109.040 1.50 +CMD C33 C23 H232 109.040 1.50 +CMD O16 C23 H231 109.296 1.50 +CMD O16 C23 H232 109.296 1.50 +CMD H231 C23 H232 108.271 1.88 +CMD C23 O16 C63 109.798 2.18 +CMD O16 C63 C53 111.442 1.50 +CMD O16 C63 H631 109.192 1.50 +CMD O16 C63 H632 109.192 1.50 +CMD C53 C63 H631 109.423 1.50 +CMD C53 C63 H632 109.423 1.50 +CMD H631 C63 H632 108.237 1.54 +CMD "N3'" C53 C63 109.377 1.50 +CMD "N3'" C53 H531 109.601 1.50 +CMD "N3'" C53 H532 109.601 1.50 +CMD C63 C53 H531 109.723 1.50 +CMD C63 C53 H532 109.723 1.50 +CMD H531 C53 H532 108.180 1.91 +CMD C33 C73 N73 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -367,52 +454,53 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CMD const_25 C20 C1 C2 C3 0.000 10.0 2 -CMD const_45 C2 C1 C20 C5 0.000 10.0 2 -CMD sp2_sp3_5 C8 C9 C10 O10 -60.000 10.0 6 -CMD const_10 C15 C16 C9 C8 180.000 10.0 2 -CMD sp3_sp3_101 C9 C10 O10 "C1'" 180.000 10.0 3 -CMD sp3_sp3_43 O10 C10 C11 C12 180.000 10.0 3 -CMD sp3_sp3_104 "C2'" "C1'" O10 C10 180.000 10.0 3 -CMD sp3_sp3_50 C10 C11 C12 O12 180.000 10.0 3 -CMD sp3_sp3_108 C13 C12 O12 HO12 60.000 10.0 3 -CMD sp2_sp3_14 O13 C13 C12 O12 120.000 10.0 6 -CMD sp3_sp3_61 O12 C12 C15 C16 180.000 10.0 3 -CMD sp2_sp3_23 O13 C13 C14 O14 -60.000 10.0 6 -CMD sp3_sp3_110 C13 C14 O14 HO14 180.000 10.0 3 -CMD const_29 C1 C2 C3 C4 0.000 10.0 2 -CMD sp2_sp3_7 C9 C16 C15 C12 0.000 10.0 6 -CMD const_14 C9 C16 C17 O17 180.000 10.0 2 -CMD sp2_sp2_21 C16 C17 O17 HO17 180.000 5.0 2 -CMD const_19 O17 C17 C18 C7 180.000 10.0 2 -CMD sp2_sp2_10 C7 C18 C19 O19 180.000 5.0 2 -CMD sp2_sp2_16 O19 C19 C20 C1 0.000 5.0 2 -CMD const_34 C2 C3 C4 O4 180.000 10.0 2 -CMD sp3_sp3_4 O10 "C1'" "C2'" "C3'" 60.000 10.0 3 -CMD sp3_sp3_114 O10 "C1'" "O5'" "C5'" 60.000 10.0 3 -CMD sp3_sp3_10 "C1'" "C2'" "C3'" "C4'" 60.000 10.0 3 -CMD sp3_sp3_20 "C2'" "C3'" "C4'" "O4'" 60.000 10.0 3 -CMD sp3_sp3_116 "C2'" "C3'" "N3'" C33 180.000 10.0 3 -CMD sp3_sp3_122 "C3'" "C4'" "O4'" "HO4'" 180.000 10.0 3 -CMD sp3_sp3_32 "O4'" "C4'" "C5'" "C6'" -60.000 10.0 3 -CMD sp3_sp3_38 "C6'" "C5'" "O5'" "C1'" 60.000 10.0 3 -CMD sp3_sp3_125 "C4'" "C5'" "C6'" "H6'1" 180.000 10.0 3 -CMD sp3_sp3_70 C73 C33 "N3'" "C3'" 60.000 10.0 3 -CMD sp3_sp3_135 C63 C53 "N3'" "C3'" -60.000 10.0 3 -CMD sp3_sp3_74 O16 C23 C33 C73 60.000 10.0 3 -CMD sp2_sp2_17 C3 C4 O4 C21 180.000 5.0 2 -CMD const_40 O4 C4 C5 C6 0.000 10.0 2 -CMD sp3_sp3_82 C33 C23 O16 C63 60.000 10.0 3 -CMD sp3_sp3_85 C53 C63 O16 C23 -60.000 10.0 3 -CMD sp3_sp3_88 "N3'" C53 C63 O16 60.000 10.0 3 -CMD sp3_sp3_98 H211 C21 O4 C4 -60.000 10.0 3 -CMD const_41 C1 C20 C5 C4 0.000 10.0 2 -CMD sp2_sp2_4 C4 C5 C6 O6 0.000 5.0 2 -CMD sp2_sp2_8 O6 C6 C7 C8 0.000 5.0 2 -CMD const_22 C17 C18 C7 C6 180.000 10.0 2 -CMD const_sp2_sp2_4 C6 C7 C8 O8 0.000 5.0 2 -CMD sp2_sp2_19 C7 C8 O8 HO8 180.000 5.0 2 -CMD const_sp2_sp2_8 O8 C8 C9 C10 0.000 5.0 2 +CMD const_0 C20 C1 C2 C3 0.000 0.0 1 +CMD const_1 C2 C1 C20 C5 0.000 0.0 1 +CMD sp2_sp3_1 C8 C9 C10 O10 -60.000 20.0 6 +CMD const_2 C15 C16 C9 C8 180.000 0.0 1 +CMD sp3_sp3_1 C9 C10 O10 "C1'" 180.000 10.0 3 +CMD sp3_sp3_2 O10 C10 C11 C12 180.000 10.0 3 +CMD sp3_sp3_3 "C2'" "C1'" O10 C10 180.000 10.0 3 +CMD sp3_sp3_4 C10 C11 C12 O12 180.000 10.0 3 +CMD sp3_sp3_5 C13 C12 O12 HO12 60.000 10.0 3 +CMD sp2_sp3_2 O13 C13 C12 O12 120.000 20.0 6 +CMD sp3_sp3_6 O12 C12 C15 C16 180.000 10.0 3 +CMD sp2_sp3_3 O13 C13 C14 O14 -60.000 20.0 6 +CMD sp3_sp3_7 C13 C14 O14 HO14 180.000 10.0 3 +CMD const_3 C1 C2 C3 C4 0.000 0.0 1 +CMD sp2_sp3_4 C9 C16 C15 C12 0.000 20.0 6 +CMD const_4 C9 C16 C17 O17 180.000 0.0 1 +CMD sp2_sp2_1 C16 C17 O17 HO17 180.000 5.0 2 +CMD const_5 O17 C17 C18 C7 180.000 0.0 1 +CMD sp2_sp2_2 C7 C18 C19 O19 180.000 5.0 1 +CMD sp2_sp2_3 O19 C19 C20 C1 0.000 5.0 1 +CMD const_6 C2 C3 C4 O4 180.000 0.0 1 +CMD sp3_sp3_8 O10 "C1'" "C2'" "C3'" 60.000 10.0 3 +CMD sp3_sp3_9 O10 "C1'" "O5'" "C5'" 60.000 10.0 3 +CMD sp3_sp3_10 "C1'" "C2'" "C3'" "C4'" 60.000 10.0 3 +CMD sp3_sp3_11 "C2'" "C3'" "C4'" "O4'" 60.000 10.0 3 +CMD sp3_sp3_12 "C2'" "C3'" "N3'" C33 -60.000 10.0 3 +CMD sp3_sp3_13 "C3'" "C4'" "O4'" "HO4'" 180.000 10.0 3 +CMD sp3_sp3_14 "O4'" "C4'" "C5'" "C6'" -60.000 10.0 3 +CMD sp3_sp3_15 "C6'" "C5'" "O5'" "C1'" 60.000 10.0 3 +CMD sp3_sp3_16 "C4'" "C5'" "C6'" "H6'1" 180.000 10.0 3 +CMD sp3_sp3_17 C73 C33 "N3'" "C3'" 60.000 10.0 3 +CMD sp3_sp3_18 C63 C53 "N3'" "C3'" -60.000 10.0 3 +CMD sp3_sp3_19 O16 C23 C33 C73 60.000 10.0 3 +CMD sp2_sp2_4 C3 C4 O4 C21 180.000 5.0 2 +CMD const_7 O4 C4 C5 C6 0.000 0.0 1 +CMD sp3_sp3_20 C33 C23 O16 C63 60.000 10.0 3 +CMD sp3_sp3_21 C53 C63 O16 C23 -60.000 10.0 3 +CMD sp3_sp3_22 "N3'" C53 C63 O16 60.000 10.0 3 +CMD sp2_sp3_5 H211 C21 O4 C4 -60.000 20.0 3 +CMD const_8 C1 C20 C5 C4 0.000 0.0 1 +CMD sp2_sp2_5 C4 C5 C6 O6 0.000 5.0 1 +CMD sp2_sp2_6 O6 C6 C7 C8 0.000 5.0 1 +CMD const_9 C17 C18 C7 C6 180.000 0.0 1 +CMD const_10 C6 C7 C8 O8 0.000 0.0 1 +CMD sp2_sp2_7 C7 C8 O8 HO8 180.000 5.0 2 +CMD const_11 O8 C8 C9 C10 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -421,74 +509,121 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CMD chir_1 C10 O10 C9 C11 positive -CMD chir_2 C12 O12 C13 C11 positive -CMD chir_3 "C1'" "O5'" O10 "C2'" negative -CMD chir_4 "C3'" "N3'" "C4'" "C2'" positive -CMD chir_5 "C4'" "O4'" "C5'" "C3'" positive -CMD chir_6 "C5'" "O5'" "C4'" "C6'" positive -CMD chir_7 "N3'" "C3'" C33 C53 positive -CMD chir_8 C33 "N3'" C23 C73 positive +CMD chir_1 C10 O10 C9 C11 positive +CMD chir_2 C12 O12 C13 C11 positive +CMD chir_3 "C1'" "O5'" O10 "C2'" negative +CMD chir_4 "C3'" "N3'" "C4'" "C2'" positive +CMD chir_5 "C4'" "O4'" "C5'" "C3'" positive +CMD chir_6 "C5'" "O5'" "C4'" "C6'" positive +CMD chir_7 C33 "N3'" C23 C73 positive +CMD chir_8 "N3'" "C3'" C33 C53 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CMD plan-1 C1 0.020 -CMD plan-1 C19 0.020 -CMD plan-1 C2 0.020 -CMD plan-1 C20 0.020 -CMD plan-1 C3 0.020 -CMD plan-1 C4 0.020 -CMD plan-1 C5 0.020 -CMD plan-1 C6 0.020 -CMD plan-1 H1 0.020 -CMD plan-1 H2 0.020 -CMD plan-1 H3 0.020 -CMD plan-1 O4 0.020 -CMD plan-2 C10 0.020 -CMD plan-2 C15 0.020 -CMD plan-2 C16 0.020 -CMD plan-2 C17 0.020 -CMD plan-2 C18 0.020 -CMD plan-2 C19 0.020 -CMD plan-2 C6 0.020 -CMD plan-2 C7 0.020 -CMD plan-2 C8 0.020 -CMD plan-2 C9 0.020 -CMD plan-2 O17 0.020 -CMD plan-2 O8 0.020 -CMD plan-3 C5 0.020 -CMD plan-3 C6 0.020 -CMD plan-3 C7 0.020 -CMD plan-3 O6 0.020 -CMD plan-4 C12 0.020 -CMD plan-4 C13 0.020 -CMD plan-4 C14 0.020 -CMD plan-4 O13 0.020 -CMD plan-5 C18 0.020 -CMD plan-5 C19 0.020 -CMD plan-5 C20 0.020 -CMD plan-5 O19 0.020 +CMD plan-1 C1 0.020 +CMD plan-1 C19 0.020 +CMD plan-1 C2 0.020 +CMD plan-1 C20 0.020 +CMD plan-1 C3 0.020 +CMD plan-1 C4 0.020 +CMD plan-1 C5 0.020 +CMD plan-1 C6 0.020 +CMD plan-1 H1 0.020 +CMD plan-1 H2 0.020 +CMD plan-1 H3 0.020 +CMD plan-1 O4 0.020 +CMD plan-2 C10 0.020 +CMD plan-2 C15 0.020 +CMD plan-2 C16 0.020 +CMD plan-2 C17 0.020 +CMD plan-2 C18 0.020 +CMD plan-2 C19 0.020 +CMD plan-2 C6 0.020 +CMD plan-2 C7 0.020 +CMD plan-2 C8 0.020 +CMD plan-2 C9 0.020 +CMD plan-2 O17 0.020 +CMD plan-2 O8 0.020 +CMD plan-3 C5 0.020 +CMD plan-3 C6 0.020 +CMD plan-3 C7 0.020 +CMD plan-3 O6 0.020 +CMD plan-4 C12 0.020 +CMD plan-4 C13 0.020 +CMD plan-4 C14 0.020 +CMD plan-4 O13 0.020 +CMD plan-5 C18 0.020 +CMD plan-5 C19 0.020 +CMD plan-5 C20 0.020 +CMD plan-5 O19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CMD ring-1 C1 YES +CMD ring-1 C2 YES +CMD ring-1 C3 YES +CMD ring-1 C4 YES +CMD ring-1 C5 YES +CMD ring-1 C20 YES +CMD ring-2 C9 NO +CMD ring-2 C10 NO +CMD ring-2 C11 NO +CMD ring-2 C12 NO +CMD ring-2 C15 NO +CMD ring-2 C16 NO +CMD ring-3 C7 YES +CMD ring-3 C8 YES +CMD ring-3 C9 YES +CMD ring-3 C16 YES +CMD ring-3 C17 YES +CMD ring-3 C18 YES +CMD ring-4 C5 NO +CMD ring-4 C6 NO +CMD ring-4 C7 NO +CMD ring-4 C18 NO +CMD ring-4 C19 NO +CMD ring-4 C20 NO +CMD ring-5 C1' NO +CMD ring-5 C2' NO +CMD ring-5 C3' NO +CMD ring-5 C4' NO +CMD ring-5 C5' NO +CMD ring-5 O5' NO +CMD ring-6 N3' NO +CMD ring-6 C33 NO +CMD ring-6 C23 NO +CMD ring-6 O16 NO +CMD ring-6 C63 NO +CMD ring-6 C53 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -CMD SMILES ACDLabs 10.04 N#CC6N(C5C(O)C(OC(OC4c3c(O)c2C(=O)c1c(OC)cccc1C(=O)c2c(O)c3CC(O)(C(=O)CO)C4)C5)C)CCOC6 -CMD SMILES_CANONICAL CACTVS 3.341 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@@H]([C@H](O)[C@H](C)O5)N6CCOC[C@@H]6C#N)c4c(O)c3C(=O)c12)C(=O)CO -CMD SMILES CACTVS 3.341 COc1cccc2C(=O)c3c(O)c4C[C](O)(C[CH](O[CH]5C[CH]([CH](O)[CH](C)O5)N6CCOC[CH]6C#N)c4c(O)c3C(=O)c12)C(=O)CO -CMD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)[N@]6CCOC[C@@H]6C#N)O -CMD SMILES "OpenEye OEToolkits" 1.5.0 CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)N6CCOCC6C#N)O -CMD InChI InChI 1.03 InChI=1S/C32H34N2O12/c1-14-27(37)18(34-6-7-44-13-15(34)11-33)8-22(45-14)46-20-10-32(42,21(36)12-35)9-17-24(20)31(41)26-25(29(17)39)28(38)16-4-3-5-19(43-2)23(16)30(26)40/h3-5,14-15,18,20,22,27,35,37,39,41-42H,6-10,12-13H2,1-2H3/t14-,15-,18-,20-,22-,27+,32-/m0/s1 -CMD InChIKey InChI 1.03 YIMDLWDNDGKDTJ-USRAFFTGSA-N +CMD SMILES ACDLabs 10.04 "N#CC6N(C5C(O)C(OC(OC4c3c(O)c2C(=O)c1c(OC)cccc1C(=O)c2c(O)c3CC(O)(C(=O)CO)C4)C5)C)CCOC6" +CMD SMILES_CANONICAL CACTVS 3.341 "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@@H]([C@H](O)[C@H](C)O5)N6CCOC[C@@H]6C#N)c4c(O)c3C(=O)c12)C(=O)CO" +CMD SMILES CACTVS 3.341 "COc1cccc2C(=O)c3c(O)c4C[C](O)(C[CH](O[CH]5C[CH]([CH](O)[CH](C)O5)N6CCOC[CH]6C#N)c4c(O)c3C(=O)c12)C(=O)CO" +CMD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)[N@]6CCOC[C@@H]6C#N)O" +CMD SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)N6CCOCC6C#N)O" +CMD InChI InChI 1.03 +;InChI=1S/C32H34N2O12/c1-14-27(37)18(34-6-7-44-13-15(34)11-33)8-22(45-14)46-20-10-32(42,21(36)12-35)9-17-24(20)31(41)26-25(29(17)39)28(38)16-4-3-5-19(43-2)23(16)30(26)40/h3-5,14-15,18,20,22,27,35,37,39,41-42H,6-10,12-13H2,1-2H3/t14-,15-,18-,20-,22-,27+,32-/m0/s1 +; +CMD InChIKey InChI 1.03 YIMDLWDNDGKDTJ-USRAFFTGSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CMD acedrg 243 "dictionary generator" -CMD acedrg_database 11 "data source" -CMD rdkit 2017.03.2 "Chemoinformatics tool" -CMD refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CMD acedrg 326 "dictionary generator" +CMD acedrg_database 12 "data source" +CMD rdkit 2023.03.3 "Chemoinformatics tool" +CMD servalcat 0.4.120 'optimization tool' diff --git a/c/CNI.cif b/c/CNI.cif index e4ba0fbb9..26abca29a 100644 --- a/c/CNI.cif +++ b/c/CNI.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,68 +7,94 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CNI CNI 7-nitro-2,3-dioxo-2,3-dihydroquinoxaline-6-carbonitrile NON-POLYMER 19 17 . -# +CNI CNI 7-nitro-2,3-dioxo-2,3-dihydroquinoxaline-6-carbonitrile NON-POLYMER 19 17 . + data_comp_CNI -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CNI C1 C CR6 0 -30.197 11.712 -37.463 -CNI C2 C CR6 0 -29.587 11.276 -38.702 -CNI C3 C CR66 0 -30.399 13.862 -38.324 -CNI C4 C CR66 0 -29.791 13.430 -39.558 -CNI C5 C CR16 0 -30.795 15.198 -38.187 -CNI C6 C CR16 0 -29.605 14.349 -40.601 -CNI C8 C CR6 0 -30.008 15.673 -40.441 -CNI O1 O O 0 -30.363 10.930 -36.556 -CNI O2 O O 0 -29.239 10.127 -38.838 -CNI N2 N NRD6 0 -29.396 12.110 -39.704 -CNI N1 N NRD6 0 -30.585 12.960 -37.291 -CNI C7 C CR6 0 -30.606 16.104 -39.230 -CNI N3 N N 1 -31.033 17.488 -39.046 -CNI O3 O O 0 -32.223 17.744 -39.147 -CNI O5 O OC -1 -30.182 18.327 -38.798 -CNI C C CSP 0 -29.820 16.619 -41.505 -CNI N17 N NSP 0 -29.661 17.344 -42.382 -CNI H5 H H 0 -31.194 15.486 -37.380 -CNI H6 H H 0 -29.209 14.073 -41.411 +CNI C1 C1 C CR6 0 -30.223 11.707 -37.490 +CNI C2 C2 C CR6 0 -29.574 11.291 -38.669 +CNI C3 C3 C CR66 0 -30.422 13.859 -38.340 +CNI C4 C4 C CR66 0 -29.757 13.432 -39.548 +CNI C5 C5 C CR16 0 -30.836 15.194 -38.228 +CNI C6 C6 C CR16 0 -29.543 14.363 -40.575 +CNI C8 C8 C CR6 0 -29.970 15.688 -40.430 +CNI O1 O1 O O 0 -30.422 10.926 -36.584 +CNI O2 O2 O O 0 -29.202 10.143 -38.799 +CNI N2 N2 N N20 0 -29.346 12.130 -39.673 +CNI N1 N1 N N20 0 -30.637 12.959 -37.328 +CNI C7 C7 C CR6 0 -30.621 16.124 -39.259 +CNI N3 N3 N NH0 1 -31.094 17.519 -39.054 +CNI O3 O3 O O 0 -31.647 17.809 -38.000 +CNI O5 O5 O OC -1 -30.926 18.351 -39.934 +CNI C C C CSP 0 -29.717 16.586 -41.524 +CNI N17 N17 N NSP 0 -29.505 17.282 -42.405 +CNI H5 H5 H H 0 -31.268 15.471 -37.444 +CNI H6 H6 H H 0 -29.108 14.095 -41.372 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CNI C1 C[6](N[6]C[6,6a])(C[6]N[6]O)(O){2|C<3>} +CNI C2 C[6](N[6]C[6,6a])(C[6]N[6]O)(O){2|C<3>} +CNI C3 C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(N[6]C[6]){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +CNI C4 C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(N[6]C[6]){1|C<2>,1|H<1>,1|O<1>,2|C<3>} +CNI C5 C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]N)(H){1|C<2>,1|N<2>,2|C<3>} +CNI C6 C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]C)(H){1|N<2>,1|N<3>,2|C<3>} +CNI C8 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]N)(CN){1|C<3>,1|H<1>,1|N<2>} +CNI O1 O(C[6]C[6]N[6]) +CNI O2 O(C[6]C[6]N[6]) +CNI N2 N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O){1|H<1>,1|N<2>,1|O<1>,2|C<3>} +CNI N1 N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O){1|H<1>,1|N<2>,1|O<1>,2|C<3>} +CNI C7 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(NOO){1|C<3>,1|H<1>,1|N<2>} +CNI N3 N(C[6a]C[6a]2)(O)2 +CNI O3 O(NC[6a]O) +CNI O5 O(NC[6a]O) +CNI C C(C[6a]C[6a]2)(N) +CNI N17 N(CC[6a]) +CNI H5 H(C[6a]C[6,6a]C[6a]) +CNI H6 H(C[6a]C[6,6a]C[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CNI C1 C2 SINGLE n 1.413 0.0200 1.413 0.0200 -CNI C1 O1 DOUBLE n 1.208 0.0100 1.208 0.0100 -CNI C1 N1 SINGLE n 1.307 0.0137 1.307 0.0137 -CNI C2 O2 DOUBLE n 1.208 0.0100 1.208 0.0100 -CNI C2 N2 SINGLE n 1.307 0.0137 1.307 0.0137 -CNI C3 C4 SINGLE y 1.443 0.0180 1.443 0.0180 -CNI C3 C5 SINGLE y 1.398 0.0130 1.398 0.0130 -CNI C3 N1 DOUBLE n 1.378 0.0200 1.378 0.0200 -CNI C4 C6 SINGLE y 1.399 0.0107 1.399 0.0107 -CNI C4 N2 DOUBLE n 1.378 0.0200 1.378 0.0200 -CNI C5 C7 DOUBLE y 1.389 0.0122 1.389 0.0122 -CNI C6 C8 DOUBLE y 1.385 0.0118 1.385 0.0118 -CNI C8 C7 SINGLE y 1.402 0.0141 1.402 0.0141 -CNI C8 C SINGLE n 1.436 0.0100 1.436 0.0100 -CNI C7 N3 SINGLE n 1.457 0.0200 1.457 0.0200 -CNI N3 O3 DOUBLE n 1.221 0.0162 1.221 0.0162 -CNI N3 O5 SINGLE n 1.221 0.0162 1.221 0.0162 -CNI C N17 TRIPLE n 1.149 0.0200 1.149 0.0200 -CNI C5 H5 SINGLE n 1.082 0.0130 0.945 0.0200 -CNI C6 H6 SINGLE n 1.082 0.0130 0.943 0.0169 +CNI C1 C2 SINGLE n 1.379 0.0200 1.379 0.0200 +CNI C1 O1 DOUBLE n 1.211 0.0142 1.211 0.0142 +CNI C1 N1 SINGLE n 1.310 0.0190 1.310 0.0190 +CNI C2 O2 DOUBLE n 1.211 0.0142 1.211 0.0142 +CNI C2 N2 SINGLE n 1.310 0.0190 1.310 0.0190 +CNI C3 C4 SINGLE y 1.451 0.0100 1.451 0.0100 +CNI C3 C5 SINGLE y 1.411 0.0153 1.411 0.0153 +CNI C3 N1 DOUBLE n 1.369 0.0111 1.369 0.0111 +CNI C4 C6 SINGLE y 1.407 0.0129 1.407 0.0129 +CNI C4 N2 DOUBLE n 1.369 0.0111 1.369 0.0111 +CNI C5 C7 DOUBLE y 1.394 0.0126 1.394 0.0126 +CNI C6 C8 DOUBLE y 1.392 0.0144 1.392 0.0144 +CNI C8 C7 SINGLE y 1.396 0.0100 1.396 0.0100 +CNI C8 C SINGLE n 1.436 0.0100 1.436 0.0100 +CNI C7 N3 SINGLE n 1.467 0.0127 1.467 0.0127 +CNI N3 O3 DOUBLE n 1.222 0.0124 1.222 0.0124 +CNI N3 O5 SINGLE n 1.222 0.0124 1.222 0.0124 +CNI C N17 TRIPLE n 1.143 0.0104 1.143 0.0104 +CNI C5 H5 SINGLE n 1.085 0.0150 0.938 0.0179 +CNI C6 H6 SINGLE n 1.085 0.0150 0.947 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -77,36 +102,37 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CNI C2 C1 O1 120.233 2.59 -CNI C2 C1 N1 120.641 1.66 -CNI O1 C1 N1 119.126 1.68 -CNI C1 C2 O2 120.233 2.59 -CNI C1 C2 N2 120.641 1.66 -CNI O2 C2 N2 119.126 1.68 -CNI C4 C3 C5 119.897 1.50 -CNI C4 C3 N1 120.952 2.02 -CNI C5 C3 N1 119.151 1.50 -CNI C3 C4 C6 119.897 1.50 -CNI C3 C4 N2 120.952 2.02 -CNI C6 C4 N2 119.151 1.50 -CNI C3 C5 C7 121.162 1.96 -CNI C3 C5 H5 119.299 1.50 -CNI C7 C5 H5 119.539 1.50 -CNI C4 C6 C8 119.665 1.50 -CNI C4 C6 H6 120.368 1.50 -CNI C8 C6 H6 119.967 1.50 -CNI C6 C8 C7 119.886 1.50 -CNI C6 C8 C 120.840 1.50 -CNI C7 C8 C 119.274 2.08 -CNI C2 N2 C4 118.407 1.50 -CNI C1 N1 C3 118.407 1.50 -CNI C5 C7 C8 119.493 1.50 -CNI C5 C7 N3 119.263 1.50 -CNI C8 C7 N3 121.244 1.52 -CNI C7 N3 O3 118.267 1.50 -CNI C7 N3 O5 118.262 1.50 -CNI O3 N3 O5 123.460 1.50 -CNI C8 C N17 177.968 1.50 +CNI C2 C1 O1 120.275 1.50 +CNI C2 C1 N1 120.461 3.00 +CNI O1 C1 N1 119.264 3.00 +CNI C1 C2 O2 120.275 1.50 +CNI C1 C2 N2 120.461 3.00 +CNI O2 C2 N2 119.264 3.00 +CNI C4 C3 C5 119.412 1.50 +CNI C4 C3 N1 121.269 3.00 +CNI C5 C3 N1 119.319 1.50 +CNI C3 C4 C6 119.412 1.50 +CNI C3 C4 N2 121.269 3.00 +CNI C6 C4 N2 119.319 1.50 +CNI C3 C5 C7 121.732 2.20 +CNI C3 C5 H5 119.506 1.50 +CNI C7 C5 H5 118.762 1.50 +CNI C4 C6 C8 119.784 1.50 +CNI C4 C6 H6 120.188 1.50 +CNI C8 C6 H6 120.028 1.50 +CNI C6 C8 C7 119.994 2.27 +CNI C6 C8 C 120.583 1.50 +CNI C7 C8 C 119.423 3.00 +CNI C2 N2 C4 118.270 1.84 +CNI C1 N1 C3 118.270 1.84 +CNI C5 C7 C8 119.667 1.90 +CNI C5 C7 N3 118.892 1.50 +CNI C8 C7 N3 121.442 1.92 +CNI C7 N3 O3 118.262 1.50 +CNI C7 N3 O5 118.254 1.50 +CNI O3 N3 O5 123.468 1.50 +CNI C8 C N17 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -117,67 +143,87 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CNI sp2_sp2_4 O1 C1 C2 O2 0.000 5.0 2 -CNI sp2_sp2_12 O1 C1 N1 C3 180.000 5.0 2 -CNI sp2_sp2_13 C5 C7 N3 O3 180.000 5.0 2 -CNI sp2_sp2_6 O2 C2 N2 C4 180.000 5.0 2 -CNI sp2_sp2_9 C4 C3 N1 C1 0.000 5.0 2 -CNI const_sp2_sp2_1 C5 C3 C4 C6 0.000 5.0 2 -CNI const_21 C4 C3 C5 C7 0.000 10.0 2 -CNI const_sp2_sp2_5 C3 C4 C6 C8 0.000 5.0 2 -CNI sp2_sp2_7 C3 C4 N2 C2 0.000 5.0 2 -CNI const_18 C3 C5 C7 N3 180.000 10.0 2 -CNI const_10 C4 C6 C8 C 180.000 10.0 2 -CNI const_16 N3 C7 C8 C 0.000 10.0 2 -CNI other_tor_1 N17 C C8 C6 90.000 10.0 1 +CNI sp2_sp2_1 O1 C1 C2 O2 0.000 5.0 1 +CNI sp2_sp2_2 O1 C1 N1 C3 180.000 5.0 1 +CNI sp2_sp2_3 C5 C7 N3 O3 180.000 5.0 2 +CNI sp2_sp2_4 O2 C2 N2 C4 180.000 5.0 1 +CNI sp2_sp2_5 C4 C3 N1 C1 0.000 5.0 1 +CNI const_0 C5 C3 C4 C6 0.000 0.0 1 +CNI const_1 C4 C3 C5 C7 0.000 0.0 1 +CNI const_2 C3 C4 C6 C8 0.000 0.0 1 +CNI sp2_sp2_6 C3 C4 N2 C2 0.000 5.0 1 +CNI const_3 C3 C5 C7 N3 180.000 0.0 1 +CNI const_4 C4 C6 C8 C 180.000 0.0 1 +CNI const_5 N3 C7 C8 C 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CNI plan-1 C 0.020 -CNI plan-1 C3 0.020 -CNI plan-1 C4 0.020 -CNI plan-1 C5 0.020 -CNI plan-1 C6 0.020 -CNI plan-1 C7 0.020 -CNI plan-1 C8 0.020 -CNI plan-1 H5 0.020 -CNI plan-1 H6 0.020 -CNI plan-1 N1 0.020 -CNI plan-1 N2 0.020 -CNI plan-1 N3 0.020 -CNI plan-2 C1 0.020 -CNI plan-2 C2 0.020 -CNI plan-2 N1 0.020 -CNI plan-2 O1 0.020 -CNI plan-3 C1 0.020 -CNI plan-3 C2 0.020 -CNI plan-3 N2 0.020 -CNI plan-3 O2 0.020 -CNI plan-4 C7 0.020 -CNI plan-4 N3 0.020 -CNI plan-4 O3 0.020 -CNI plan-4 O5 0.020 +CNI plan-1 C 0.020 +CNI plan-1 C3 0.020 +CNI plan-1 C4 0.020 +CNI plan-1 C5 0.020 +CNI plan-1 C6 0.020 +CNI plan-1 C7 0.020 +CNI plan-1 C8 0.020 +CNI plan-1 H5 0.020 +CNI plan-1 H6 0.020 +CNI plan-1 N1 0.020 +CNI plan-1 N2 0.020 +CNI plan-1 N3 0.020 +CNI plan-2 C1 0.020 +CNI plan-2 C2 0.020 +CNI plan-2 N1 0.020 +CNI plan-2 O1 0.020 +CNI plan-3 C1 0.020 +CNI plan-3 C2 0.020 +CNI plan-3 N2 0.020 +CNI plan-3 O2 0.020 +CNI plan-4 C7 0.020 +CNI plan-4 N3 0.020 +CNI plan-4 O3 0.020 +CNI plan-4 O5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CNI ring-1 C1 NO +CNI ring-1 C2 NO +CNI ring-1 C3 NO +CNI ring-1 C4 NO +CNI ring-1 N2 NO +CNI ring-1 N1 NO +CNI ring-2 C3 YES +CNI ring-2 C4 YES +CNI ring-2 C5 YES +CNI ring-2 C6 YES +CNI ring-2 C8 YES +CNI ring-2 C7 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -CNI SMILES ACDLabs 10.04 "[O-][N+](=O)C=1C(C#N)=CC2=NC(=O)C(=O)N=C2C=1" -CNI SMILES_CANONICAL CACTVS 3.341 "[O-][N+](=O)C1=CC2=NC(=O)C(=O)N=C2C=C1C#N" -CNI SMILES CACTVS 3.341 "[O-][N+](=O)C1=CC2=NC(=O)C(=O)N=C2C=C1C#N" -CNI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1=C(C(=CC2=NC(=O)C(=O)N=C21)[N+](=O)[O-])C#N -CNI SMILES "OpenEye OEToolkits" 1.5.0 C1=C(C(=CC2=NC(=O)C(=O)N=C21)[N+](=O)[O-])C#N -CNI InChI InChI 1.03 InChI=1S/C9H2N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H -CNI InChIKey InChI 1.03 IAWXTSMHXFRLQR-UHFFFAOYSA-N +CNI SMILES ACDLabs 10.04 "[O-][N+](=O)C=1C(C#N)=CC2=NC(=O)C(=O)N=C2C=1" +CNI SMILES_CANONICAL CACTVS 3.341 "[O-][N+](=O)C1=CC2=NC(=O)C(=O)N=C2C=C1C#N" +CNI SMILES CACTVS 3.341 "[O-][N+](=O)C1=CC2=NC(=O)C(=O)N=C2C=C1C#N" +CNI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=C(C(=CC2=NC(=O)C(=O)N=C21)[N+](=O)[O-])C#N" +CNI SMILES "OpenEye OEToolkits" 1.5.0 "C1=C(C(=CC2=NC(=O)C(=O)N=C21)[N+](=O)[O-])C#N" +CNI InChI InChI 1.03 "InChI=1S/C9H2N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H" +CNI InChIKey InChI 1.03 IAWXTSMHXFRLQR-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CNI acedrg 243 "dictionary generator" -CNI acedrg_database 11 "data source" -CNI rdkit 2017.03.2 "Chemoinformatics tool" -CNI refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CNI acedrg 326 "dictionary generator" +CNI acedrg_database 12 "data source" +CNI rdkit 2023.03.3 "Chemoinformatics tool" +CNI servalcat 0.4.120 'optimization tool' diff --git a/c/CNU.cif b/c/CNU.cif index 273f14aef..f47cb737c 100644 --- a/c/CNU.cif +++ b/c/CNU.cif @@ -13,90 +13,129 @@ data_comp_CNU loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CNU O1P O O 0 26.816 -8.143 13.212 -CNU P P P 0 26.130 -8.527 14.509 -CNU O2P O OP -1 24.768 -9.159 14.291 -CNU O3P O OP -1 27.019 -9.346 15.426 -CNU "O5'" O O2 0 25.854 -7.141 15.288 -CNU "C5'" C CH2 0 24.911 -6.195 14.721 -CNU "C4'" C CH1 0 24.911 -4.934 15.550 -CNU "O4'" O O2 0 24.235 -3.872 14.822 -CNU "C3'" C CH1 0 24.190 -5.023 16.904 -CNU "O3'" O OH1 0 24.833 -4.210 17.878 -CNU "C2'" C CH1 0 22.781 -4.528 16.557 -CNU "O2'" O OH1 0 22.084 -3.983 17.657 -CNU "C1'" C CH1 0 23.121 -3.417 15.564 -CNU N1 N NR6 0 22.001 -3.055 14.650 -CNU C2 C CR6 0 21.598 -3.968 13.675 -CNU O2 O O 0 22.115 -5.068 13.518 -CNU N3 N NR6 0 20.555 -3.556 12.874 -CNU C4 C CR6 0 19.885 -2.355 12.940 -CNU O4 O O 0 18.961 -2.130 12.143 -CNU C6 C CR16 0 21.380 -1.823 14.787 -CNU C5 C CR6 0 20.332 -1.445 13.960 -CNU C52 C CSP 0 19.679 -0.169 14.089 -CNU N53 N NSP 0 19.170 0.852 14.232 -CNU "H5'" H H 0 24.004 -6.589 14.713 -CNU "H5'A" H H 0 25.169 -5.981 13.790 -CNU "H4'" H H 0 25.843 -4.666 15.697 -CNU "H3'" H H 0 24.153 -5.965 17.212 -CNU "HO3'" H H 0 24.382 -4.238 18.597 -CNU "H2'" H H 0 22.262 -5.238 16.134 -CNU "HO2'" H H 0 21.307 -3.746 17.411 -CNU "H1'" H H 0 23.391 -2.621 16.069 -CNU HN3 H H 0 20.296 -4.137 12.250 -CNU H6 H H 0 21.682 -1.242 15.455 +CNU O1P O1P O O 0 4.938 2.564 1.713 +CNU P P P P 0 3.454 2.841 1.906 +CNU O2P O2P O OP -1 3.135 3.315 3.315 +CNU O3P O3P O OP -1 2.885 3.768 0.841 +CNU "O5'" O5' O O2 0 2.693 1.418 1.745 +CNU "C5'" C5' C CH2 0 2.752 0.658 0.517 +CNU "C4'" C4' C CH1 0 1.936 -0.607 0.668 +CNU "O4'" O4' O O2 0 0.561 -0.269 0.969 +CNU "C3'" C3' C CH1 0 1.891 -1.536 -0.559 +CNU "O3'" O3' O OH1 0 2.191 -2.870 -0.159 +CNU "C2'" C2' C CH1 0 0.460 -1.367 -1.104 +CNU "O2'" O2' O OH1 0 -0.051 -2.543 -1.707 +CNU "C1'" C1' C CH1 0 -0.324 -1.021 0.162 +CNU N1 N1 N NH0 0 -1.583 -0.252 -0.064 +CNU C2 C2 C CR6 0 -1.526 1.096 -0.398 +CNU O2 O2 O O 0 -0.486 1.725 -0.524 +CNU N3 N3 N NH1 0 -2.746 1.701 -0.587 +CNU C4 C4 C CR6 0 -3.991 1.118 -0.481 +CNU O4 O4 O O 0 -4.999 1.796 -0.681 +CNU C6 C6 C CR16 0 -2.781 -0.893 0.054 +CNU C5 C5 C CR6 0 -3.990 -0.235 -0.146 +CNU C52 C52 C CSP 0 -5.254 -0.905 -0.020 +CNU N53 N53 N NSP 0 -6.260 -1.439 0.080 +CNU "H5'" H5' H H 0 3.694 0.425 0.313 +CNU "H5'A" H5'A H H 0 2.393 1.200 -0.231 +CNU "H4'" H4' H H 0 2.305 -1.113 1.435 +CNU "H3'" H3' H H 0 2.536 -1.249 -1.256 +CNU "HO3'" HO3' H H 0 2.287 -3.367 -0.831 +CNU "H2'" H2' H H 0 0.426 -0.616 -1.738 +CNU "HO2'" HO2' H H 0 -0.766 -2.385 -2.122 +CNU "H1'" H1' H H 0 -0.538 -1.874 0.632 +CNU HN3 HN3 H H 0 -2.718 2.556 -0.798 +CNU H6 H6 H H 0 -2.784 -1.814 0.282 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CNU O1P O(PO3) +CNU P P(OC)(O)3 +CNU O2P O(PO3) +CNU O3P O(PO3) +CNU "O5'" O(CC[5]HH)(PO3) +CNU "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +CNU "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +CNU "O4'" O[5](C[5]N[6a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +CNU "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +CNU "O3'" O(C[5]C[5]2H)(H) +CNU "C2'" C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +CNU "O2'" O(C[5]C[5]2H)(H) +CNU "C1'" C[5](N[6a]C[6a]2)(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>} +CNU N1 N[6a](C[5]C[5]O[5]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<2>,1|C<3>,1|O<2>,2|C<4>,2|H<1>} +CNU C2 C[6a](N[6a]C[6a]C[5])(N[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>} +CNU O2 O(C[6a]N[6a]2) +CNU N3 N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<2>,1|C<3>,1|C<4>} +CNU C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +CNU O4 O(C[6a]C[6a]N[6a]) +CNU C6 C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|O<1>} +CNU C5 C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CN){1|C<3>,1|C<4>,1|H<1>} +CNU C52 C(C[6a]C[6a]2)(N) +CNU N53 N(CC[6a]) +CNU "H5'" H(CC[5]HO) +CNU "H5'A" H(CC[5]HO) +CNU "H4'" H(C[5]C[5]O[5]C) +CNU "H3'" H(C[5]C[5]2O) +CNU "HO3'" H(OC[5]) +CNU "H2'" H(C[5]C[5]2O) +CNU "HO2'" H(OC[5]) +CNU "H1'" H(C[5]N[6a]C[5]O[5]) +CNU HN3 H(N[6a]C[6a]2) +CNU H6 H(C[6a]C[6a]N[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CNU O1P P DOUBLE n 1.517 0.0192 1.517 0.0192 -CNU P O2P SINGLE n 1.517 0.0192 1.517 0.0192 -CNU P "O5'" SINGLE n 1.614 0.0178 1.614 0.0178 -CNU P O3P SINGLE n 1.517 0.0192 1.517 0.0192 -CNU "O5'" "C5'" SINGLE n 1.450 0.0166 1.450 0.0166 +CNU O1P P DOUBLE n 1.521 0.0200 1.521 0.0200 +CNU P O2P SINGLE n 1.521 0.0200 1.521 0.0200 +CNU P "O5'" SINGLE n 1.621 0.0100 1.621 0.0100 +CNU P O3P SINGLE n 1.521 0.0200 1.521 0.0200 +CNU "O5'" "C5'" SINGLE n 1.444 0.0118 1.444 0.0118 CNU "C5'" "C4'" SINGLE n 1.509 0.0100 1.509 0.0100 -CNU "C4'" "O4'" SINGLE n 1.451 0.0111 1.451 0.0111 -CNU "C4'" "C3'" SINGLE n 1.535 0.0100 1.535 0.0100 +CNU "C4'" "O4'" SINGLE n 1.445 0.0100 1.445 0.0100 +CNU "C4'" "C3'" SINGLE n 1.532 0.0100 1.532 0.0100 CNU "O4'" "C1'" SINGLE n 1.412 0.0100 1.412 0.0100 -CNU "C3'" "C2'" SINGLE n 1.533 0.0109 1.533 0.0109 +CNU "C3'" "C2'" SINGLE n 1.534 0.0111 1.534 0.0111 CNU "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 -CNU "C2'" "C1'" SINGLE n 1.529 0.0100 1.529 0.0100 -CNU "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 -CNU "C1'" N1 SINGLE n 1.476 0.0133 1.476 0.0133 +CNU "C2'" "C1'" SINGLE n 1.526 0.0100 1.526 0.0100 +CNU "C2'" "O2'" SINGLE n 1.415 0.0100 1.415 0.0100 +CNU "C1'" N1 SINGLE n 1.477 0.0120 1.477 0.0120 CNU N1 C2 SINGLE y 1.381 0.0100 1.381 0.0100 -CNU N1 C6 SINGLE y 1.378 0.0100 1.378 0.0100 -CNU C2 N3 SINGLE y 1.373 0.0100 1.373 0.0100 -CNU C2 O2 DOUBLE n 1.224 0.0111 1.224 0.0111 -CNU N3 C4 SINGLE y 1.376 0.0151 1.376 0.0151 -CNU C4 O4 DOUBLE n 1.239 0.0100 1.239 0.0100 -CNU C4 C5 SINGLE y 1.439 0.0100 1.439 0.0100 -CNU C6 C5 DOUBLE y 1.385 0.0118 1.385 0.0118 -CNU C5 C52 SINGLE n 1.439 0.0100 1.439 0.0100 -CNU C52 N53 TRIPLE n 1.149 0.0200 1.149 0.0200 -CNU "C5'" "H5'" SINGLE n 1.089 0.0100 0.989 0.0200 -CNU "C5'" "H5'A" SINGLE n 1.089 0.0100 0.989 0.0200 -CNU "C4'" "H4'" SINGLE n 1.089 0.0100 0.981 0.0200 -CNU "C3'" "H3'" SINGLE n 1.089 0.0100 0.992 0.0200 -CNU "O3'" "HO3'" SINGLE n 0.970 0.0120 0.849 0.0200 -CNU "C2'" "H2'" SINGLE n 1.089 0.0100 0.978 0.0200 -CNU "O2'" "HO2'" SINGLE n 0.970 0.0120 0.849 0.0200 -CNU "C1'" "H1'" SINGLE n 1.089 0.0100 0.981 0.0118 -CNU N3 HN3 SINGLE n 1.016 0.0100 0.889 0.0200 -CNU C6 H6 SINGLE n 1.082 0.0130 0.935 0.0116 +CNU N1 C6 SINGLE y 1.360 0.0100 1.360 0.0100 +CNU C2 N3 SINGLE y 1.374 0.0100 1.374 0.0100 +CNU C2 O2 DOUBLE n 1.221 0.0100 1.221 0.0100 +CNU N3 C4 SINGLE y 1.381 0.0100 1.381 0.0100 +CNU C4 O4 DOUBLE n 1.231 0.0101 1.231 0.0101 +CNU C4 C5 SINGLE y 1.400 0.0148 1.400 0.0148 +CNU C6 C5 DOUBLE y 1.392 0.0151 1.392 0.0151 +CNU C5 C52 SINGLE n 1.436 0.0100 1.436 0.0100 +CNU C52 N53 TRIPLE n 1.143 0.0104 1.143 0.0104 +CNU "C5'" "H5'" SINGLE n 1.092 0.0100 0.991 0.0200 +CNU "C5'" "H5'A" SINGLE n 1.092 0.0100 0.991 0.0200 +CNU "C4'" "H4'" SINGLE n 1.092 0.0100 0.990 0.0200 +CNU "C3'" "H3'" SINGLE n 1.092 0.0100 0.991 0.0200 +CNU "O3'" "HO3'" SINGLE n 0.972 0.0180 0.839 0.0200 +CNU "C2'" "H2'" SINGLE n 1.092 0.0100 0.983 0.0200 +CNU "O2'" "HO2'" SINGLE n 0.972 0.0180 0.839 0.0200 +CNU "C1'" "H1'" SINGLE n 1.092 0.0100 0.992 0.0194 +CNU N3 HN3 SINGLE n 1.013 0.0120 0.881 0.0200 +CNU C6 H6 SINGLE n 1.085 0.0150 0.949 0.0200 loop_ _chem_comp_angle.comp_id @@ -105,65 +144,65 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CNU O1P P O2P 112.864 1.69 -CNU O1P P "O5'" 105.808 2.07 -CNU O1P P O3P 112.864 1.69 -CNU O2P P "O5'" 105.808 2.07 -CNU O2P P O3P 112.864 1.69 -CNU "O5'" P O3P 105.808 2.07 -CNU P "O5'" "C5'" 118.783 1.50 -CNU "O5'" "C5'" "C4'" 109.342 1.50 -CNU "O5'" "C5'" "H5'" 109.845 1.50 -CNU "O5'" "C5'" "H5'A" 109.845 1.50 -CNU "C4'" "C5'" "H5'" 109.624 1.50 -CNU "C4'" "C5'" "H5'A" 109.624 1.50 -CNU "H5'" "C5'" "H5'A" 108.472 1.50 -CNU "C5'" "C4'" "O4'" 109.615 1.50 -CNU "C5'" "C4'" "C3'" 116.008 1.52 -CNU "C5'" "C4'" "H4'" 108.268 1.50 -CNU "O4'" "C4'" "C3'" 104.439 1.50 -CNU "O4'" "C4'" "H4'" 108.698 1.50 -CNU "C3'" "C4'" "H4'" 109.363 1.86 -CNU "C4'" "O4'" "C1'" 109.578 1.50 -CNU "C4'" "C3'" "C2'" 102.071 1.50 -CNU "C4'" "C3'" "O3'" 111.281 2.46 -CNU "C4'" "C3'" "H3'" 110.452 2.54 -CNU "C2'" "C3'" "O3'" 111.993 3.00 -CNU "C2'" "C3'" "H3'" 110.108 1.66 -CNU "O3'" "C3'" "H3'" 110.380 1.67 -CNU "C3'" "O3'" "HO3'" 108.744 3.00 -CNU "C3'" "C2'" "C1'" 101.269 1.50 -CNU "C3'" "C2'" "O2'" 112.861 2.52 -CNU "C3'" "C2'" "H2'" 110.799 1.82 -CNU "C1'" "C2'" "O2'" 109.476 3.00 -CNU "C1'" "C2'" "H2'" 110.760 1.63 -CNU "O2'" "C2'" "H2'" 111.022 1.77 -CNU "C2'" "O2'" "HO2'" 109.449 1.85 -CNU "O4'" "C1'" "C2'" 106.825 1.50 -CNU "O4'" "C1'" N1 108.667 1.50 -CNU "O4'" "C1'" "H1'" 109.327 1.50 -CNU "C2'" "C1'" N1 112.859 1.50 -CNU "C2'" "C1'" "H1'" 109.776 1.83 -CNU N1 "C1'" "H1'" 109.166 1.50 -CNU "C1'" N1 C2 117.496 1.50 -CNU "C1'" N1 C6 121.361 1.50 -CNU C2 N1 C6 121.143 1.50 -CNU N1 C2 N3 114.685 1.50 -CNU N1 C2 O2 122.923 1.50 -CNU N3 C2 O2 122.392 1.50 -CNU C2 N3 C4 127.005 1.50 -CNU C2 N3 HN3 115.634 1.79 -CNU C4 N3 HN3 117.361 1.81 -CNU N3 C4 O4 118.455 1.50 -CNU N3 C4 C5 117.790 2.25 -CNU O4 C4 C5 123.755 1.50 -CNU N1 C6 C5 119.516 3.00 -CNU N1 C6 H6 119.319 1.56 -CNU C5 C6 H6 121.165 1.50 -CNU C4 C5 C6 119.860 1.50 -CNU C4 C5 C52 118.235 1.50 -CNU C6 C5 C52 121.905 1.50 -CNU C5 C52 N53 177.968 1.50 +CNU O1P P O2P 112.951 3.00 +CNU O1P P "O5'" 105.989 3.00 +CNU O1P P O3P 112.951 3.00 +CNU O2P P "O5'" 105.989 3.00 +CNU O2P P O3P 112.951 3.00 +CNU "O5'" P O3P 105.989 3.00 +CNU P "O5'" "C5'" 120.200 3.00 +CNU "O5'" "C5'" "C4'" 109.454 1.61 +CNU "O5'" "C5'" "H5'" 109.882 1.50 +CNU "O5'" "C5'" "H5'A" 109.882 1.50 +CNU "C4'" "C5'" "H5'" 109.589 1.50 +CNU "C4'" "C5'" "H5'A" 109.589 1.50 +CNU "H5'" "C5'" "H5'A" 108.471 1.50 +CNU "C5'" "C4'" "O4'" 110.351 1.93 +CNU "C5'" "C4'" "C3'" 115.288 1.50 +CNU "C5'" "C4'" "H4'" 108.351 1.59 +CNU "O4'" "C4'" "C3'" 105.071 1.50 +CNU "O4'" "C4'" "H4'" 108.778 1.50 +CNU "C3'" "C4'" "H4'" 109.322 2.54 +CNU "C4'" "O4'" "C1'" 109.821 1.50 +CNU "C4'" "C3'" "C2'" 102.776 1.50 +CNU "C4'" "C3'" "O3'" 110.713 3.00 +CNU "C4'" "C3'" "H3'" 110.577 3.00 +CNU "C2'" "C3'" "O3'" 111.936 3.00 +CNU "C2'" "C3'" "H3'" 110.235 2.42 +CNU "O3'" "C3'" "H3'" 110.541 2.08 +CNU "C3'" "O3'" "HO3'" 109.389 3.00 +CNU "C3'" "C2'" "C1'" 101.479 1.50 +CNU "C3'" "C2'" "O2'" 113.012 3.00 +CNU "C3'" "C2'" "H2'" 110.640 2.20 +CNU "C1'" "C2'" "O2'" 109.825 3.00 +CNU "C1'" "C2'" "H2'" 110.219 1.50 +CNU "O2'" "C2'" "H2'" 110.739 1.98 +CNU "C2'" "O2'" "HO2'" 109.730 3.00 +CNU "O4'" "C1'" "C2'" 106.541 2.94 +CNU "O4'" "C1'" N1 108.138 1.50 +CNU "O4'" "C1'" "H1'" 109.439 1.50 +CNU "C2'" "C1'" N1 113.288 2.34 +CNU "C2'" "C1'" "H1'" 109.838 3.00 +CNU N1 "C1'" "H1'" 109.374 1.50 +CNU "C1'" N1 C2 118.317 1.50 +CNU "C1'" N1 C6 120.394 1.50 +CNU C2 N1 C6 121.289 1.50 +CNU N1 C2 N3 114.617 1.50 +CNU N1 C2 O2 123.015 1.50 +CNU N3 C2 O2 122.367 1.50 +CNU C2 N3 C4 127.135 1.50 +CNU C2 N3 HN3 115.603 3.00 +CNU C4 N3 HN3 117.262 3.00 +CNU N3 C4 O4 119.294 1.50 +CNU N3 C4 C5 116.040 1.50 +CNU O4 C4 C5 124.666 1.50 +CNU N1 C6 C5 121.039 1.50 +CNU N1 C6 H6 118.907 1.83 +CNU C5 C6 H6 120.054 1.50 +CNU C4 C5 C6 119.880 1.78 +CNU C4 C5 C52 118.118 2.05 +CNU C6 C5 C52 122.002 1.50 +CNU C5 C52 N53 180.000 3.00 loop_ _chem_comp_tor.comp_id @@ -175,30 +214,23 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CNU C2e-chi "O4'" "C1'" N1 C2 210.000 10.000 6 -CNU C2e-nyu0 "C4'" "O4'" "C1'" "C2'" 340.700 6.300 1 -CNU C2e-nyu1 "O4'" "C1'" "C2'" "C3'" 32.800 4.900 1 -CNU C2e-nyu2 "C1'" "C2'" "C3'" "C4'" 326.9 3.600 1 -CNU C2e-nyu3 "C2'" "C3'" "C4'" "O4'" 22.600 4.500 1 -CNU C2e-nyu4 "C3'" "C4'" "O4'" "C1'" 357.700 6.100 1 -CNU C3e-chi "O4'" "C1'" N1 C2 210.000 10.000 6 -CNU C3e-nyu0 "C4'" "O4'" "C1'" "C2'" 2.8 6.100 1 -CNU C3e-nyu1 "O4'" "C1'" "C2'" "C3'" 335.00 4.900 1 -CNU C3e-nyu2 "C1'" "C2'" "C3'" "C4'" 35.9 2.800 1 -CNU C3e-nyu3 "C2'" "C3'" "C4'" "O4'" 324.700 3.100 1 -CNU C3e-nyu4 "C3'" "C4'" "O4'" "C1'" 20.500 5.100 1 -CNU beta P "O5'" "C5'" "C4'" 180.000 10.00 3 -CNU epsi "C4'" "C3'" "O3'" "HO3'" 180.000 10.00 3 -CNU gamma "O5'" "C5'" "C4'" "C3'" 180.000 10.00 3 -CNU sp3_sp3_52 "C3'" "C2'" "O2'" "HO2'" 180.000 10.00 3 -CNU const_sp2_sp2_4 O2 C2 N1 "C1'" 0.000 5.0 2 -CNU const_22 C5 C6 N1 "C1'" 180.000 10.0 2 -CNU const_sp2_sp2_7 O2 C2 N3 C4 180.000 5.0 2 -CNU const_11 O4 C4 N3 C2 180.000 10.0 2 -CNU const_16 O4 C4 C5 C52 0.000 10.0 2 -CNU const_19 C52 C5 C6 N1 180.000 10.0 2 -CNU sp3_sp3_27 "C5'" "O5'" P O1P 60.000 10.0 3 -CNU other_tor_1 N53 C52 C5 C4 90.000 10.0 1 +CNU sp3_sp3_1 "C3'" "C2'" "O2'" "HO2'" 180.000 10.0 3 +CNU sp3_sp3_2 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 +CNU sp2_sp3_1 C2 N1 "C1'" "O4'" 150.000 20.0 6 +CNU const_0 O2 C2 N1 "C1'" 0.000 0.0 1 +CNU const_1 C5 C6 N1 "C1'" 180.000 0.0 1 +CNU const_2 O2 C2 N3 C4 180.000 0.0 1 +CNU const_3 O4 C4 N3 C2 180.000 0.0 1 +CNU const_4 O4 C4 C5 C52 0.000 0.0 1 +CNU const_5 C52 C5 C6 N1 180.000 0.0 1 +CNU sp3_sp3_3 "C5'" "O5'" P O1P 60.000 10.0 3 +CNU sp3_sp3_4 "C4'" "C5'" "O5'" P 180.000 10.0 3 +CNU sp3_sp3_5 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 +CNU sp3_sp3_6 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 +CNU sp3_sp3_7 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 +CNU sp3_sp3_8 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +CNU sp3_sp3_9 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +CNU sp3_sp3_10 "C4'" "C3'" "O3'" "HO3'" 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -208,11 +240,11 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CNU chir_1 P "O5'" O2P O3P both -CNU chir_2 "C4'" "O4'" "C3'" "C5'" negative -CNU chir_3 "C3'" "O3'" "C4'" "C2'" positive -CNU chir_4 "C2'" "O2'" "C1'" "C3'" negative -CNU chir_5 "C1'" "O4'" N1 "C2'" negative +CNU chir_1 "C4'" "O4'" "C3'" "C5'" negative +CNU chir_2 "C3'" "O3'" "C4'" "C2'" positive +CNU chir_3 "C2'" "O2'" "C1'" "C3'" negative +CNU chir_4 "C1'" "O4'" N1 "C2'" negative +CNU chir_5 P "O5'" O2P O3P both loop_ _chem_comp_plane_atom.comp_id @@ -232,29 +264,46 @@ CNU plan-1 N3 0.020 CNU plan-1 O2 0.020 CNU plan-1 O4 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CNU ring-1 C4' NO +CNU ring-1 O4' NO +CNU ring-1 C3' NO +CNU ring-1 C2' NO +CNU ring-1 C1' NO +CNU ring-2 N1 YES +CNU ring-2 C2 YES +CNU ring-2 N3 YES +CNU ring-2 C4 YES +CNU ring-2 C6 YES +CNU ring-2 C5 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -CNU SMILES ACDLabs 10.04 N#CC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2O)COP(=O)(O)O -CNU SMILES_CANONICAL CACTVS 3.341 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C#N)C(=O)NC2=O -CNU SMILES CACTVS 3.341 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C#N)C(=O)NC2=O -CNU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C#N -CNU SMILES "OpenEye OEToolkits" 1.5.0 C1=C(C(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O)C#N -CNU InChI InChI 1.03 InChI=1S/C10H12N3O9P/c11-1-4-2-13(10(17)12-8(4)16)9-7(15)6(14)5(22-9)3-21-23(18,19)20/h2,5-7,9,14-15H,3H2,(H,12,16,17)(H2,18,19,20)/t5-,6-,7-,9-/m1/s1 +CNU SMILES ACDLabs 10.04 "N#CC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2O)COP(=O)(O)O" +CNU SMILES_CANONICAL CACTVS 3.341 "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C#N)C(=O)NC2=O" +CNU SMILES CACTVS 3.341 "O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C#N)C(=O)NC2=O" +CNU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C#N" +CNU SMILES "OpenEye OEToolkits" 1.5.0 "C1=C(C(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O)C#N" +CNU InChI InChI 1.03 "InChI=1S/C10H12N3O9P/c11-1-4-2-13(10(17)12-8(4)16)9-7(15)6(14)5(22-9)3-21-23(18,19)20/h2,5-7,9,14-15H,3H2,(H,12,16,17)(H2,18,19,20)/t5-,6-,7-,9-/m1/s1" CNU InChIKey InChI 1.03 BUHKUGLYORHFNN-JXOAFFINSA-N loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CNU acedrg 243 "dictionary generator" -CNU acedrg_database 11 "data source" -CNU rdkit 2017.03.2 "Chemoinformatics tool" -CNU refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CNU acedrg 326 "dictionary generator" +CNU acedrg_database 12 "data source" +CNU rdkit 2023.03.3 "Chemoinformatics tool" +CNU servalcat 0.4.120 'optimization tool' loop_ _chem_comp_alias.comp_id diff --git a/c/CO2.cif b/c/CO2.cif index 5158521db..3d276b335 100644 --- a/c/CO2.cif +++ b/c/CO2.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,34 +7,44 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CO2 CO2 "CARBON DIOXIDE" NON-POLYMER 3 3 . -# +CO2 CO2 "CARBON DIOXIDE" NON-POLYMER 3 3 . + data_comp_CO2 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CO2 C C CSP 0 66.308 105.016 70.477 -CO2 O1 O O 0 65.722 105.916 70.947 -CO2 O2 O O 0 66.861 104.119 69.964 +CO2 C C C CSP 0 0.020 0.007 0.002 +CO2 O1 O1 O O 0 -1.141 0.001 -0.001 +CO2 O2 O2 O O 0 1.180 0.014 0.006 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CO2 C C(O)2 +CO2 O1 O(CO) +CO2 O2 O(CO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CO2 C O1 DOUBLE n 1.171 0.0200 1.171 0.0200 -CO2 C O2 DOUBLE n 1.171 0.0200 1.171 0.0200 +CO2 C O1 DOUBLE n 1.161 0.0200 1.161 0.0200 +CO2 C O2 DOUBLE n 1.161 0.0200 1.161 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -43,26 +52,28 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CO2 O1 C O2 179.682 1.50 +CO2 O1 C O2 180.000 3.00 + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -CO2 SMILES ACDLabs 10.04 O=C=O -CO2 SMILES_CANONICAL CACTVS 3.341 O=C=O -CO2 SMILES CACTVS 3.341 O=C=O -CO2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(=O)=O -CO2 SMILES "OpenEye OEToolkits" 1.5.0 C(=O)=O -CO2 InChI InChI 1.03 InChI=1S/CO2/c2-1-3 -CO2 InChIKey InChI 1.03 CURLTUGMZLYLDI-UHFFFAOYSA-N +CO2 SMILES ACDLabs 10.04 O=C=O +CO2 SMILES_CANONICAL CACTVS 3.341 O=C=O +CO2 SMILES CACTVS 3.341 O=C=O +CO2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(=O)=O" +CO2 SMILES "OpenEye OEToolkits" 1.5.0 "C(=O)=O" +CO2 InChI InChI 1.03 InChI=1S/CO2/c2-1-3 +CO2 InChIKey InChI 1.03 CURLTUGMZLYLDI-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CO2 acedrg 243 "dictionary generator" -CO2 acedrg_database 11 "data source" -CO2 rdkit 2017.03.2 "Chemoinformatics tool" -CO2 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CO2 acedrg 326 "dictionary generator" +CO2 acedrg_database 12 "data source" +CO2 rdkit 2023.03.3 "Chemoinformatics tool" +CO2 servalcat 0.4.120 'optimization tool' diff --git a/c/CRJ.cif b/c/CRJ.cif index 31e7b93ba..abe49c8e5 100644 --- a/c/CRJ.cif +++ b/c/CRJ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,141 +7,203 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CRJ CRJ "N-(1-CYANOCYCLOPROPYL)-3-({[(2S)-5-OXOPYRROLIDIN-2-YL]METHYL}SULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]-L-ALANINAMIDE" NON-POLYMER 55 33 . -# +CRJ CRJ "N-(1-CYANOCYCLOPROPYL)-3-({[(2S)-5-OXOPYRROLIDIN-2-YL]METHYL}SULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]-L-ALANINAMIDE" NON-POLYMER 55 33 . + data_comp_CRJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CRJ C2 C CR6 0 4.338 17.173 97.596 -CRJ C4 C CR16 0 6.523 17.987 97.999 -CRJ C5 C CR6 0 6.282 18.008 99.369 -CRJ C6 C CR16 0 5.034 17.592 99.820 -CRJ C1 C CR16 0 4.050 17.171 98.933 -CRJ C3 C CR16 0 5.548 17.570 97.100 -CRJ C8 C CH1 0 7.355 18.465 100.348 -CRJ F7 F F 0 3.378 16.762 96.723 -CRJ N9 N NT1 0 7.963 19.768 99.996 -CRJ C10 C CT 0 8.476 17.454 100.503 -CRJ C11 C CH1 0 8.103 20.744 101.103 -CRJ C12 C C 0 6.737 21.329 101.478 -CRJ C13 C CH2 0 9.094 21.844 100.695 -CRJ S14 S S3 0 10.808 21.490 101.030 -CRJ C15 C CH2 0 11.300 20.319 99.783 -CRJ N16 N NH1 0 6.289 21.089 102.723 -CRJ O17 O O 0 6.096 21.968 100.646 -CRJ C18 C CH1 0 12.810 20.244 99.566 -CRJ C19 C CH2 0 13.256 19.305 98.441 -CRJ C20 C CH2 0 14.030 18.173 99.121 -CRJ C21 C CR5 0 14.189 18.597 100.558 -CRJ N22 N NR5 0 13.504 19.732 100.748 -CRJ O23 O O 0 14.841 18.005 101.429 -CRJ C24 C CT 0 5.004 21.502 103.193 -CRJ C25 C CH2 0 3.788 20.859 102.593 -CRJ C26 C CH2 0 4.174 20.550 104.001 -CRJ O27 O O 0 10.912 20.851 102.307 -CRJ O28 O O 0 11.553 22.696 100.826 -CRJ F29 F F 0 9.231 17.378 99.412 -CRJ F30 F F 0 8.013 16.232 100.747 -CRJ F31 F F 0 9.281 17.774 101.512 -CRJ N33 N NSP 0 4.882 24.044 103.693 -CRJ C32 C CSP 0 4.962 22.915 103.494 -CRJ H4 H H 0 7.363 18.266 97.673 -CRJ H6 H H 0 4.849 17.595 100.745 -CRJ H1 H H 0 3.208 16.892 99.243 -CRJ H3 H H 0 5.716 17.561 96.176 -CRJ H8 H H 0 6.925 18.553 101.227 -CRJ HN9 H H 0 7.502 20.186 99.340 -CRJ H11 H H 0 8.467 20.273 101.889 -CRJ H131 H H 0 8.848 22.669 101.163 -CRJ H132 H H 0 8.988 22.008 99.735 -CRJ H151 H H 0 10.869 20.566 98.938 -CRJ H152 H H 0 10.971 19.433 100.042 -CRJ HN16 H H 0 6.811 20.663 103.276 -CRJ H18 H H 0 13.138 21.156 99.370 -CRJ H191 H H 0 12.478 18.951 97.958 -CRJ H192 H H 0 13.829 19.781 97.803 -CRJ H201 H H 0 14.904 18.050 98.706 -CRJ H202 H H 0 13.538 17.333 99.068 -CRJ HN22 H H 0 13.482 20.135 101.530 -CRJ H251 H H 0 3.004 21.426 102.446 -CRJ H252 H H 0 3.932 20.166 101.916 -CRJ H261 H H 0 3.627 20.928 104.720 -CRJ H262 H H 0 4.555 19.668 104.190 +CRJ C2 C2 C CR6 0 4.327 17.038 97.812 +CRJ C4 C4 C CR16 0 6.482 17.959 98.095 +CRJ C5 C5 C CR6 0 6.312 17.983 99.480 +CRJ C6 C6 C CR16 0 5.109 17.504 99.992 +CRJ C1 C1 C CR16 0 4.107 17.030 99.158 +CRJ C3 C3 C CR16 0 5.485 17.491 97.253 +CRJ C8 C8 C CH1 0 7.398 18.495 100.422 +CRJ F7 F7 F F 0 3.346 16.574 96.990 +CRJ N9 N9 N N31 0 7.986 19.799 100.037 +CRJ C10 C10 C CT 0 8.515 17.471 100.626 +CRJ C11 C11 C CH1 0 8.129 20.846 101.078 +CRJ C12 C12 C C 0 6.750 21.444 101.428 +CRJ C13 C13 C CH2 0 9.142 21.922 100.619 +CRJ S14 S14 S S3 0 10.868 21.595 100.900 +CRJ C15 C15 C CH2 0 11.337 20.440 99.634 +CRJ N16 N16 N NH1 0 6.215 21.134 102.628 +CRJ O17 O17 O O 0 6.173 22.155 100.611 +CRJ C18 C18 C CH1 0 12.853 20.289 99.444 +CRJ C19 C19 C CH2 0 13.299 19.282 98.370 +CRJ C20 C20 C CH2 0 13.845 18.085 99.129 +CRJ C21 C21 C CR5 0 14.074 18.589 100.528 +CRJ N22 N22 N NH1 0 13.496 19.784 100.653 +CRJ O23 O23 O O 0 14.684 18.008 101.430 +CRJ C24 C24 C CT 0 4.920 21.545 103.101 +CRJ C25 C25 C CH2 0 3.689 20.868 102.552 +CRJ C26 C26 C CH2 0 4.130 20.569 103.938 +CRJ O27 O27 O O 0 11.030 20.963 102.183 +CRJ O28 O28 O O 0 11.587 22.824 100.692 +CRJ F29 F29 F F 0 9.298 17.359 99.558 +CRJ F30 F30 F F 0 8.041 16.255 100.881 +CRJ F31 F31 F F 0 9.307 17.787 101.645 +CRJ N33 N33 N NSP 0 4.668 24.041 103.742 +CRJ C32 C32 C CSP 0 4.780 22.940 103.459 +CRJ H4 H4 H H 0 7.288 18.280 97.723 +CRJ H6 H6 H H 0 4.969 17.503 100.926 +CRJ H1 H1 H H 0 3.296 16.710 99.511 +CRJ H3 H3 H H 0 5.605 17.483 96.319 +CRJ H8 H8 H H 0 6.989 18.589 101.318 +CRJ HN9 HN9 H H 0 7.523 20.181 99.355 +CRJ H11 H11 H H 0 8.496 20.431 101.892 +CRJ H131 H131 H H 0 8.928 22.766 101.073 +CRJ H132 H132 H H 0 9.019 22.074 99.657 +CRJ H151 H151 H H 0 10.942 20.724 98.782 +CRJ H152 H152 H H 0 10.960 19.560 99.852 +CRJ HN16 HN16 H H 0 6.682 20.653 103.190 +CRJ H18 H18 H H 0 13.247 21.171 99.232 +CRJ H191 H191 H H 0 13.990 19.672 97.801 +CRJ H192 H192 H H 0 12.550 19.017 97.800 +CRJ H201 H201 H H 0 14.689 17.772 98.733 +CRJ H202 H202 H H 0 13.201 17.343 99.130 +CRJ HN22 HN22 H H 0 13.507 20.228 101.409 +CRJ H251 H251 H H 0 3.823 20.179 101.870 +CRJ H252 H252 H H 0 2.888 21.419 102.435 +CRJ H261 H261 H H 0 3.602 20.935 104.676 +CRJ H262 H262 H H 0 4.537 19.695 104.111 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CRJ C2 C[6a](C[6a]C[6a]H)2(F){1|C<3>,2|H<1>} +CRJ C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|H<1>} +CRJ C5 C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>} +CRJ C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|H<1>} +CRJ C1 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +CRJ C3 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +CRJ C8 C(C[6a]C[6a]2)(CF3)(NCH)(H) +CRJ F7 F(C[6a]C[6a]2) +CRJ N9 N(CC[6a]CH)(CCCH)(H) +CRJ C10 C(CC[6a]HN)(F)3 +CRJ C11 C(CHHS)(CNO)(NCH)(H) +CRJ C12 C(NC[3]H)(CCHN)(O) +CRJ C13 C(CCHN)(SCOO)(H)2 +CRJ S14 S(CC[5]HH)(CCHH)(O)2 +CRJ C15 C(C[5]C[5]N[5]H)(SCOO)(H)2 +CRJ N16 N(C[3]C[3]2C)(CCO)(H) +CRJ O17 O(CCN) +CRJ C18 C[5](C[5]C[5]HH)(N[5]C[5]H)(CHHS)(H){1|O<1>,2|H<1>} +CRJ C19 C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|H<1>,1|O<1>} +CRJ C20 C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<4>,2|H<1>} +CRJ C21 C[5](C[5]C[5]HH)(N[5]C[5]H)(O){1|C<4>,3|H<1>} +CRJ N22 N[5](C[5]C[5]CH)(C[5]C[5]O)(H){4|H<1>} +CRJ O23 O(C[5]C[5]N[5]) +CRJ C24 C[3](C[3]C[3]HH)2(NCH)(CN) +CRJ C25 C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2 +CRJ C26 C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2 +CRJ O27 O(SCCO) +CRJ O28 O(SCCO) +CRJ F29 F(CCFF) +CRJ F30 F(CCFF) +CRJ F31 F(CCFF) +CRJ N33 N(CC[3]) +CRJ C32 C(C[3]C[3]2N)(N) +CRJ H4 H(C[6a]C[6a]2) +CRJ H6 H(C[6a]C[6a]2) +CRJ H1 H(C[6a]C[6a]2) +CRJ H3 H(C[6a]C[6a]2) +CRJ H8 H(CC[6a]CN) +CRJ HN9 H(NCC) +CRJ H11 H(CCCN) +CRJ H131 H(CCHS) +CRJ H132 H(CCHS) +CRJ H151 H(CC[5]HS) +CRJ H152 H(CC[5]HS) +CRJ HN16 H(NC[3]C) +CRJ H18 H(C[5]C[5]N[5]C) +CRJ H191 H(C[5]C[5]2H) +CRJ H192 H(C[5]C[5]2H) +CRJ H201 H(C[5]C[5]2H) +CRJ H202 H(C[5]C[5]2H) +CRJ HN22 H(N[5]C[5]2) +CRJ H251 H(C[3]C[3]2H) +CRJ H252 H(C[3]C[3]2H) +CRJ H261 H(C[3]C[3]2H) +CRJ H262 H(C[3]C[3]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CRJ C2 C1 DOUBLE y 1.363 0.0118 1.363 0.0118 -CRJ C2 C3 SINGLE y 1.363 0.0118 1.363 0.0118 -CRJ C2 F7 SINGLE n 1.361 0.0100 1.361 0.0100 -CRJ C4 C5 SINGLE y 1.386 0.0100 1.386 0.0100 -CRJ C4 C3 DOUBLE y 1.386 0.0100 1.386 0.0100 -CRJ C5 C6 DOUBLE y 1.386 0.0100 1.386 0.0100 -CRJ C5 C8 SINGLE n 1.519 0.0100 1.519 0.0100 -CRJ C6 C1 SINGLE y 1.386 0.0100 1.386 0.0100 -CRJ C8 N9 SINGLE n 1.474 0.0100 1.474 0.0100 -CRJ C8 C10 SINGLE n 1.516 0.0100 1.516 0.0100 -CRJ N9 C11 SINGLE n 1.472 0.0190 1.472 0.0190 -CRJ C10 F29 SINGLE n 1.329 0.0135 1.329 0.0135 -CRJ C10 F30 SINGLE n 1.329 0.0135 1.329 0.0135 -CRJ C10 F31 SINGLE n 1.329 0.0135 1.329 0.0135 -CRJ C11 C12 SINGLE n 1.528 0.0106 1.528 0.0106 -CRJ C11 C13 SINGLE n 1.530 0.0132 1.530 0.0132 -CRJ C12 N16 SINGLE n 1.339 0.0100 1.339 0.0100 -CRJ C12 O17 DOUBLE n 1.227 0.0100 1.227 0.0100 -CRJ C13 S14 SINGLE n 1.780 0.0100 1.780 0.0100 -CRJ S14 C15 SINGLE n 1.780 0.0100 1.780 0.0100 -CRJ S14 O27 DOUBLE n 1.432 0.0100 1.432 0.0100 -CRJ S14 O28 DOUBLE n 1.432 0.0100 1.432 0.0100 -CRJ C15 C18 SINGLE n 1.525 0.0112 1.525 0.0112 -CRJ N16 C24 SINGLE n 1.427 0.0100 1.427 0.0100 -CRJ C18 C19 SINGLE n 1.529 0.0118 1.529 0.0118 -CRJ C18 N22 SINGLE n 1.463 0.0100 1.463 0.0100 -CRJ C19 C20 SINGLE n 1.530 0.0101 1.530 0.0101 -CRJ C20 C21 SINGLE n 1.508 0.0100 1.508 0.0100 -CRJ C21 N22 SINGLE n 1.341 0.0100 1.341 0.0100 -CRJ C21 O23 DOUBLE n 1.239 0.0100 1.239 0.0100 -CRJ C24 C25 SINGLE n 1.500 0.0124 1.500 0.0124 -CRJ C24 C26 SINGLE n 1.500 0.0124 1.500 0.0124 -CRJ C24 C32 SINGLE n 1.445 0.0100 1.445 0.0100 -CRJ C25 C26 SINGLE n 1.490 0.0185 1.490 0.0185 -CRJ N33 C32 TRIPLE n 1.149 0.0200 1.149 0.0200 -CRJ C4 H4 SINGLE n 1.082 0.0130 0.943 0.0173 -CRJ C6 H6 SINGLE n 1.082 0.0130 0.943 0.0173 -CRJ C1 H1 SINGLE n 1.082 0.0130 0.940 0.0141 -CRJ C3 H3 SINGLE n 1.082 0.0130 0.940 0.0141 -CRJ C8 H8 SINGLE n 1.089 0.0100 0.983 0.0200 -CRJ N9 HN9 SINGLE n 1.036 0.0160 0.901 0.0200 -CRJ C11 H11 SINGLE n 1.089 0.0100 0.990 0.0200 -CRJ C13 H131 SINGLE n 1.089 0.0100 0.980 0.0160 -CRJ C13 H132 SINGLE n 1.089 0.0100 0.980 0.0160 -CRJ C15 H151 SINGLE n 1.089 0.0100 0.980 0.0160 -CRJ C15 H152 SINGLE n 1.089 0.0100 0.980 0.0160 -CRJ N16 HN16 SINGLE n 1.016 0.0100 0.872 0.0200 -CRJ C18 H18 SINGLE n 1.089 0.0100 0.989 0.0157 -CRJ C19 H191 SINGLE n 1.089 0.0100 0.981 0.0193 -CRJ C19 H192 SINGLE n 1.089 0.0100 0.981 0.0193 -CRJ C20 H201 SINGLE n 1.089 0.0100 0.975 0.0175 -CRJ C20 H202 SINGLE n 1.089 0.0100 0.975 0.0175 -CRJ N22 HN22 SINGLE n 1.016 0.0100 0.880 0.0200 -CRJ C25 H251 SINGLE n 1.089 0.0100 0.979 0.0136 -CRJ C25 H252 SINGLE n 1.089 0.0100 0.979 0.0136 -CRJ C26 H261 SINGLE n 1.089 0.0100 0.979 0.0136 -CRJ C26 H262 SINGLE n 1.089 0.0100 0.979 0.0136 +CRJ C2 C1 DOUBLE y 1.365 0.0126 1.365 0.0126 +CRJ C2 C3 SINGLE y 1.365 0.0126 1.365 0.0126 +CRJ C2 F7 SINGLE n 1.361 0.0124 1.361 0.0124 +CRJ C4 C5 SINGLE y 1.385 0.0186 1.385 0.0186 +CRJ C4 C3 DOUBLE y 1.387 0.0101 1.387 0.0101 +CRJ C5 C6 DOUBLE y 1.385 0.0186 1.385 0.0186 +CRJ C5 C8 SINGLE n 1.519 0.0100 1.519 0.0100 +CRJ C6 C1 SINGLE y 1.387 0.0101 1.387 0.0101 +CRJ C8 N9 SINGLE n 1.469 0.0100 1.469 0.0100 +CRJ C8 C10 SINGLE n 1.526 0.0100 1.526 0.0100 +CRJ N9 C11 SINGLE n 1.466 0.0138 1.466 0.0138 +CRJ C10 F29 SINGLE n 1.329 0.0147 1.329 0.0147 +CRJ C10 F30 SINGLE n 1.329 0.0147 1.329 0.0147 +CRJ C10 F31 SINGLE n 1.329 0.0147 1.329 0.0147 +CRJ C11 C12 SINGLE n 1.527 0.0138 1.527 0.0138 +CRJ C11 C13 SINGLE n 1.536 0.0145 1.536 0.0145 +CRJ C12 N16 SINGLE n 1.339 0.0117 1.339 0.0117 +CRJ C12 O17 DOUBLE n 1.222 0.0142 1.222 0.0142 +CRJ C13 S14 SINGLE n 1.776 0.0100 1.776 0.0100 +CRJ S14 C15 SINGLE n 1.775 0.0100 1.775 0.0100 +CRJ S14 O27 DOUBLE n 1.439 0.0121 1.439 0.0121 +CRJ S14 O28 DOUBLE n 1.439 0.0121 1.439 0.0121 +CRJ C15 C18 SINGLE n 1.531 0.0100 1.531 0.0100 +CRJ N16 C24 SINGLE n 1.435 0.0100 1.435 0.0100 +CRJ C18 C19 SINGLE n 1.532 0.0120 1.532 0.0120 +CRJ C18 N22 SINGLE n 1.459 0.0112 1.459 0.0112 +CRJ C19 C20 SINGLE n 1.517 0.0200 1.517 0.0200 +CRJ C20 C21 SINGLE n 1.505 0.0100 1.505 0.0100 +CRJ C21 N22 SINGLE n 1.334 0.0100 1.334 0.0100 +CRJ C21 O23 DOUBLE n 1.235 0.0100 1.235 0.0100 +CRJ C24 C25 SINGLE n 1.507 0.0141 1.507 0.0141 +CRJ C24 C26 SINGLE n 1.507 0.0141 1.507 0.0141 +CRJ C24 C32 SINGLE n 1.447 0.0100 1.447 0.0100 +CRJ C25 C26 SINGLE n 1.487 0.0200 1.487 0.0200 +CRJ N33 C32 TRIPLE n 1.142 0.0100 1.142 0.0100 +CRJ C4 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +CRJ C6 H6 SINGLE n 1.085 0.0150 0.944 0.0143 +CRJ C1 H1 SINGLE n 1.085 0.0150 0.941 0.0150 +CRJ C3 H3 SINGLE n 1.085 0.0150 0.941 0.0150 +CRJ C8 H8 SINGLE n 1.092 0.0100 0.987 0.0200 +CRJ N9 HN9 SINGLE n 1.018 0.0520 0.903 0.0200 +CRJ C11 H11 SINGLE n 1.092 0.0100 0.985 0.0200 +CRJ C13 H131 SINGLE n 1.092 0.0100 0.981 0.0162 +CRJ C13 H132 SINGLE n 1.092 0.0100 0.981 0.0162 +CRJ C15 H151 SINGLE n 1.092 0.0100 0.981 0.0162 +CRJ C15 H152 SINGLE n 1.092 0.0100 0.981 0.0162 +CRJ N16 HN16 SINGLE n 1.013 0.0120 0.871 0.0200 +CRJ C18 H18 SINGLE n 1.092 0.0100 0.989 0.0172 +CRJ C19 H191 SINGLE n 1.092 0.0100 0.976 0.0200 +CRJ C19 H192 SINGLE n 1.092 0.0100 0.976 0.0200 +CRJ C20 H201 SINGLE n 1.092 0.0100 0.983 0.0187 +CRJ C20 H202 SINGLE n 1.092 0.0100 0.983 0.0187 +CRJ N22 HN22 SINGLE n 1.013 0.0120 0.876 0.0200 +CRJ C25 H251 SINGLE n 1.092 0.0100 0.979 0.0194 +CRJ C25 H252 SINGLE n 1.092 0.0100 0.979 0.0194 +CRJ C26 H261 SINGLE n 1.092 0.0100 0.979 0.0194 +CRJ C26 H262 SINGLE n 1.092 0.0100 0.979 0.0194 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -150,112 +211,113 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CRJ C1 C2 C3 122.966 1.50 -CRJ C1 C2 F7 118.517 1.50 -CRJ C3 C2 F7 118.517 1.50 -CRJ C5 C4 C3 121.087 1.50 -CRJ C5 C4 H4 119.491 1.50 -CRJ C3 C4 H4 119.423 1.50 -CRJ C4 C5 C6 118.405 1.50 -CRJ C4 C5 C8 120.798 1.53 -CRJ C6 C5 C8 120.798 1.53 -CRJ C5 C6 C1 121.087 1.50 -CRJ C5 C6 H6 119.491 1.50 -CRJ C1 C6 H6 119.423 1.50 -CRJ C2 C1 C6 118.228 1.50 -CRJ C2 C1 H1 120.816 1.50 -CRJ C6 C1 H1 120.956 1.50 -CRJ C2 C3 C4 118.228 1.50 -CRJ C2 C3 H3 120.816 1.50 -CRJ C4 C3 H3 120.956 1.50 -CRJ C5 C8 N9 111.669 2.84 -CRJ C5 C8 C10 112.825 1.76 -CRJ C5 C8 H8 107.531 1.50 -CRJ N9 C8 C10 108.411 1.50 -CRJ N9 C8 H8 108.280 1.50 -CRJ C10 C8 H8 107.855 1.50 -CRJ C8 N9 C11 112.615 2.70 -CRJ C8 N9 HN9 108.720 3.00 -CRJ C11 N9 HN9 106.958 3.00 -CRJ C8 C10 F29 111.618 1.98 -CRJ C8 C10 F30 111.618 1.98 -CRJ C8 C10 F31 111.618 1.98 -CRJ F29 C10 F30 107.197 1.50 -CRJ F29 C10 F31 107.197 1.50 -CRJ F30 C10 F31 107.197 1.50 -CRJ N9 C11 C12 110.395 1.96 -CRJ N9 C11 C13 109.731 2.61 -CRJ N9 C11 H11 108.712 1.50 -CRJ C12 C11 C13 111.715 1.50 -CRJ C12 C11 H11 108.109 1.50 -CRJ C13 C11 H11 108.224 1.50 -CRJ C11 C12 N16 116.026 2.03 -CRJ C11 C12 O17 121.141 1.62 -CRJ N16 C12 O17 122.833 1.50 -CRJ C11 C13 S14 111.256 2.92 -CRJ C11 C13 H131 108.621 1.50 -CRJ C11 C13 H132 108.621 1.50 -CRJ S14 C13 H131 109.377 1.50 -CRJ S14 C13 H132 109.377 1.50 -CRJ H131 C13 H132 108.043 1.50 -CRJ C13 S14 C15 104.827 1.50 -CRJ C13 S14 O27 108.322 1.50 -CRJ C13 S14 O28 108.322 1.50 -CRJ C15 S14 O27 108.092 1.50 -CRJ C15 S14 O28 108.092 1.50 -CRJ O27 S14 O28 118.392 2.04 -CRJ S14 C15 C18 112.259 3.00 -CRJ S14 C15 H151 108.289 1.63 -CRJ S14 C15 H152 108.289 1.63 -CRJ C18 C15 H151 108.846 1.50 -CRJ C18 C15 H152 108.846 1.50 -CRJ H151 C15 H152 107.859 1.50 -CRJ C12 N16 C24 121.900 2.85 -CRJ C12 N16 HN16 118.788 1.89 -CRJ C24 N16 HN16 119.313 1.50 -CRJ C15 C18 C19 115.412 3.00 -CRJ C15 C18 N22 111.916 1.50 -CRJ C15 C18 H18 108.708 1.80 -CRJ C19 C18 N22 102.666 1.50 -CRJ C19 C18 H18 109.529 1.50 -CRJ N22 C18 H18 109.448 1.50 -CRJ C18 C19 C20 104.224 1.50 -CRJ C18 C19 H191 110.817 1.50 -CRJ C18 C19 H192 110.817 1.50 -CRJ C20 C19 H191 110.929 1.50 -CRJ C20 C19 H192 110.929 1.50 -CRJ H191 C19 H192 108.922 1.50 -CRJ C19 C20 C21 104.467 1.50 -CRJ C19 C20 H201 111.113 1.50 -CRJ C19 C20 H202 111.113 1.50 -CRJ C21 C20 H201 110.409 1.50 -CRJ C21 C20 H202 110.409 1.50 -CRJ H201 C20 H202 108.838 1.50 -CRJ C20 C21 N22 108.239 1.50 -CRJ C20 C21 O23 126.495 1.50 -CRJ N22 C21 O23 125.266 1.50 -CRJ C18 N22 C21 114.408 1.50 -CRJ C18 N22 HN22 123.295 1.56 -CRJ C21 N22 HN22 122.296 1.93 -CRJ N16 C24 C25 118.171 2.10 -CRJ N16 C24 C26 118.171 2.10 -CRJ N16 C24 C32 109.471 3.00 -CRJ C25 C24 C26 60.077 2.22 -CRJ C25 C24 C32 118.441 1.96 -CRJ C26 C24 C32 118.441 1.96 -CRJ C24 C25 C26 60.323 1.50 -CRJ C24 C25 H251 117.226 2.04 -CRJ C24 C25 H252 117.226 2.04 -CRJ C26 C25 H251 117.823 1.50 -CRJ C26 C25 H252 117.823 1.50 -CRJ H251 C25 H252 114.868 1.50 -CRJ C24 C26 C25 60.323 1.50 -CRJ C24 C26 H261 117.226 2.04 -CRJ C24 C26 H262 117.226 2.04 -CRJ C25 C26 H261 117.823 1.50 -CRJ C25 C26 H262 117.823 1.50 -CRJ H261 C26 H262 114.868 1.50 -CRJ C24 C32 N33 176.886 1.93 +CRJ C1 C2 C3 122.923 1.50 +CRJ C1 C2 F7 118.538 1.50 +CRJ C3 C2 F7 118.538 1.50 +CRJ C5 C4 C3 121.062 1.50 +CRJ C5 C4 H4 119.520 1.50 +CRJ C3 C4 H4 119.419 1.50 +CRJ C4 C5 C6 118.450 1.50 +CRJ C4 C5 C8 120.775 3.00 +CRJ C6 C5 C8 120.775 3.00 +CRJ C5 C6 C1 121.062 1.50 +CRJ C5 C6 H6 119.520 1.50 +CRJ C1 C6 H6 119.419 1.50 +CRJ C2 C1 C6 118.250 1.50 +CRJ C2 C1 H1 120.814 1.50 +CRJ C6 C1 H1 120.937 1.50 +CRJ C2 C3 C4 118.250 1.50 +CRJ C2 C3 H3 120.814 1.50 +CRJ C4 C3 H3 120.937 1.50 +CRJ C5 C8 N9 111.975 3.00 +CRJ C5 C8 C10 112.748 3.00 +CRJ C5 C8 H8 107.581 1.69 +CRJ N9 C8 C10 109.095 2.85 +CRJ N9 C8 H8 108.206 1.50 +CRJ C10 C8 H8 107.814 2.86 +CRJ C8 N9 C11 114.923 1.69 +CRJ C8 N9 HN9 109.458 3.00 +CRJ C11 N9 HN9 107.482 3.00 +CRJ C8 C10 F29 111.931 1.50 +CRJ C8 C10 F30 111.931 1.50 +CRJ C8 C10 F31 111.931 1.50 +CRJ F29 C10 F30 106.609 1.50 +CRJ F29 C10 F31 106.609 1.50 +CRJ F30 C10 F31 106.609 1.50 +CRJ N9 C11 C12 109.814 2.65 +CRJ N9 C11 C13 110.275 3.00 +CRJ N9 C11 H11 108.850 1.50 +CRJ C12 C11 C13 111.060 3.00 +CRJ C12 C11 H11 108.193 1.61 +CRJ C13 C11 H11 108.256 1.68 +CRJ C11 C12 N16 116.530 2.83 +CRJ C11 C12 O17 120.729 1.97 +CRJ N16 C12 O17 122.741 1.50 +CRJ C11 C13 S14 110.778 3.00 +CRJ C11 C13 H131 108.545 1.50 +CRJ C11 C13 H132 108.545 1.50 +CRJ S14 C13 H131 108.514 3.00 +CRJ S14 C13 H132 108.514 3.00 +CRJ H131 C13 H132 107.919 3.00 +CRJ C13 S14 C15 105.088 1.50 +CRJ C13 S14 O27 108.413 1.50 +CRJ C13 S14 O28 108.413 1.50 +CRJ C15 S14 O27 108.886 1.50 +CRJ C15 S14 O28 108.886 1.50 +CRJ O27 S14 O28 118.359 3.00 +CRJ S14 C15 C18 113.707 3.00 +CRJ S14 C15 H151 109.399 1.50 +CRJ S14 C15 H152 109.399 1.50 +CRJ C18 C15 H151 108.975 1.50 +CRJ C18 C15 H152 108.975 1.50 +CRJ H151 C15 H152 107.673 1.50 +CRJ C12 N16 C24 122.552 3.00 +CRJ C12 N16 HN16 118.908 1.50 +CRJ C24 N16 HN16 118.540 3.00 +CRJ C15 C18 C19 113.686 2.97 +CRJ C15 C18 N22 112.118 1.84 +CRJ C15 C18 H18 110.174 1.50 +CRJ C19 C18 N22 102.630 1.50 +CRJ C19 C18 H18 109.579 1.81 +CRJ N22 C18 H18 109.946 2.58 +CRJ C18 C19 C20 104.793 1.50 +CRJ C18 C19 H191 110.787 1.50 +CRJ C18 C19 H192 110.787 1.50 +CRJ C20 C19 H191 110.899 1.50 +CRJ C20 C19 H192 110.899 1.50 +CRJ H191 C19 H192 108.880 2.25 +CRJ C19 C20 C21 104.376 1.50 +CRJ C19 C20 H201 111.074 2.71 +CRJ C19 C20 H202 111.074 2.71 +CRJ C21 C20 H201 110.559 1.50 +CRJ C21 C20 H202 110.559 1.50 +CRJ H201 C20 H202 108.814 1.50 +CRJ C20 C21 N22 108.622 1.50 +CRJ C20 C21 O23 126.777 1.50 +CRJ N22 C21 O23 124.601 1.50 +CRJ C18 N22 C21 114.472 1.50 +CRJ C18 N22 HN22 123.335 3.00 +CRJ C21 N22 HN22 122.193 1.70 +CRJ N16 C24 C25 117.852 3.00 +CRJ N16 C24 C26 117.852 3.00 +CRJ N16 C24 C32 117.419 3.00 +CRJ C25 C24 C26 59.110 2.02 +CRJ C25 C24 C32 116.686 2.77 +CRJ C26 C24 C32 116.686 2.77 +CRJ C24 C25 C26 60.445 1.50 +CRJ C24 C25 H251 116.535 3.00 +CRJ C24 C25 H252 116.535 3.00 +CRJ C26 C25 H251 117.732 1.50 +CRJ C26 C25 H252 117.732 1.50 +CRJ H251 C25 H252 114.841 1.50 +CRJ C24 C26 C25 60.445 1.50 +CRJ C24 C26 H261 116.535 3.00 +CRJ C24 C26 H262 116.535 3.00 +CRJ C25 C26 H261 117.732 1.50 +CRJ C25 C26 H262 117.732 1.50 +CRJ H261 C26 H262 114.841 1.50 +CRJ C24 C32 N33 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -266,30 +328,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CRJ const_sp2_sp2_2 C6 C1 C2 F7 180.000 5.0 2 -CRJ sp2_sp3_7 C4 C5 C8 N9 150.000 10.0 6 -CRJ sp2_sp3_15 N16 C12 C11 H11 -120.000 10.0 6 -CRJ sp3_sp3_60 N9 C11 C13 H132 60.000 10.0 3 -CRJ sp2_sp2_7 O17 C12 N16 C24 0.000 5.0 2 -CRJ sp3_sp3_71 H131 C13 S14 O27 180.000 10.0 3 -CRJ sp3_sp3_80 H151 C15 S14 O28 180.000 10.0 3 -CRJ sp3_sp3_87 S14 C15 C18 H18 60.000 10.0 3 -CRJ sp2_sp3_22 HN16 N16 C24 C25 180.000 10.0 6 -CRJ sp3_sp3_4 C15 C18 C19 C20 -60.000 10.0 3 -CRJ sp2_sp3_28 HN22 N22 C18 C19 180.000 10.0 6 -CRJ sp3_sp3_10 C18 C19 C20 C21 -60.000 10.0 3 -CRJ sp2_sp3_4 O23 C21 C20 C19 180.000 10.0 6 -CRJ const_14 C3 C4 C5 C8 180.000 10.0 2 -CRJ const_17 C2 C3 C4 C5 0.000 10.0 2 -CRJ sp2_sp2_3 O23 C21 N22 C18 180.000 5.0 2 -CRJ sp3_sp3_22 N16 C24 C25 C26 -60.000 10.0 3 -CRJ sp3_sp3_96 N16 C24 C26 H262 60.000 10.0 3 -CRJ const_11 C8 C5 C6 C1 180.000 10.0 2 -CRJ sp2_sp3_9 C4 C5 C8 H8 30.000 10.0 6 -CRJ const_sp2_sp2_5 C2 C1 C6 C5 0.000 5.0 2 -CRJ sp3_sp3_41 H8 C8 N9 C11 -60.000 10.0 3 -CRJ sp3_sp3_46 F30 C10 C8 C5 60.000 10.0 3 -CRJ sp3_sp3_55 C13 C11 N9 C8 180.000 10.0 3 +CRJ const_0 C6 C1 C2 F7 180.000 0.0 1 +CRJ const_1 F7 C2 C3 C4 180.000 0.0 1 +CRJ sp2_sp3_1 N16 C12 C11 N9 0.000 20.0 6 +CRJ sp3_sp3_1 N9 C11 C13 S14 180.000 10.0 3 +CRJ sp2_sp2_1 C11 C12 N16 C24 180.000 5.0 2 +CRJ sp3_sp3_2 C11 C13 S14 C15 60.000 10.0 3 +CRJ sp3_sp3_3 C18 C15 S14 C13 60.000 10.0 3 +CRJ sp3_sp3_4 S14 C15 C18 C19 180.000 10.0 3 +CRJ sp2_sp3_2 C12 N16 C24 C32 120.000 20.0 6 +CRJ sp3_sp3_5 C15 C18 C19 C20 -60.000 10.0 3 +CRJ sp2_sp3_3 C21 N22 C18 C15 120.000 20.0 6 +CRJ sp3_sp3_6 C18 C19 C20 C21 -60.000 10.0 3 +CRJ sp2_sp3_4 O23 C21 C20 C19 180.000 20.0 6 +CRJ const_2 C3 C4 C5 C8 180.000 0.0 1 +CRJ const_3 C2 C3 C4 C5 0.000 0.0 1 +CRJ sp2_sp2_2 O23 C21 N22 C18 180.000 5.0 1 +CRJ sp3_sp3_7 N16 C24 C25 C26 -60.000 10.0 3 +CRJ sp3_sp3_8 N16 C24 C26 C25 180.000 10.0 3 +CRJ const_4 C8 C5 C6 C1 180.000 0.0 1 +CRJ sp2_sp3_5 C4 C5 C8 N9 150.000 20.0 6 +CRJ const_5 C2 C1 C6 C5 0.000 0.0 1 +CRJ sp3_sp3_9 C10 C8 N9 C11 60.000 10.0 3 +CRJ sp3_sp3_10 F29 C10 C8 N9 -60.000 10.0 3 +CRJ sp3_sp3_11 C12 C11 N9 C8 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -298,65 +361,88 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CRJ chir_1 C8 N9 C10 C5 positive -CRJ chir_2 C10 F29 F30 F31 both -CRJ chir_3 C11 N9 C13 C12 negative -CRJ chir_4 S14 O27 O28 C13 both -CRJ chir_5 C18 N22 C15 C19 positive -CRJ chir_6 C24 N16 C32 C25 both -CRJ chir_7 N9 C11 C8 HN9 both +CRJ chir_1 C8 N9 C10 C5 positive +CRJ chir_2 C11 N9 C13 C12 negative +CRJ chir_3 C18 N22 C15 C19 positive +CRJ chir_4 C10 F29 F30 F31 both +CRJ chir_5 S14 O27 O28 C13 both +CRJ chir_6 C24 N16 C32 C25 both +CRJ chir_7 N9 C11 C8 HN9 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CRJ plan-1 C1 0.020 -CRJ plan-1 C2 0.020 -CRJ plan-1 C3 0.020 -CRJ plan-1 C4 0.020 -CRJ plan-1 C5 0.020 -CRJ plan-1 C6 0.020 -CRJ plan-1 C8 0.020 -CRJ plan-1 F7 0.020 -CRJ plan-1 H1 0.020 -CRJ plan-1 H3 0.020 -CRJ plan-1 H4 0.020 -CRJ plan-1 H6 0.020 -CRJ plan-2 C11 0.020 -CRJ plan-2 C12 0.020 -CRJ plan-2 N16 0.020 -CRJ plan-2 O17 0.020 -CRJ plan-3 C12 0.020 -CRJ plan-3 C24 0.020 -CRJ plan-3 HN16 0.020 -CRJ plan-3 N16 0.020 -CRJ plan-4 C20 0.020 -CRJ plan-4 C21 0.020 -CRJ plan-4 N22 0.020 -CRJ plan-4 O23 0.020 -CRJ plan-5 C18 0.020 -CRJ plan-5 C21 0.020 -CRJ plan-5 HN22 0.020 -CRJ plan-5 N22 0.020 +CRJ plan-1 C1 0.020 +CRJ plan-1 C2 0.020 +CRJ plan-1 C3 0.020 +CRJ plan-1 C4 0.020 +CRJ plan-1 C5 0.020 +CRJ plan-1 C6 0.020 +CRJ plan-1 C8 0.020 +CRJ plan-1 F7 0.020 +CRJ plan-1 H1 0.020 +CRJ plan-1 H3 0.020 +CRJ plan-1 H4 0.020 +CRJ plan-1 H6 0.020 +CRJ plan-2 C11 0.020 +CRJ plan-2 C12 0.020 +CRJ plan-2 N16 0.020 +CRJ plan-2 O17 0.020 +CRJ plan-3 C12 0.020 +CRJ plan-3 C24 0.020 +CRJ plan-3 HN16 0.020 +CRJ plan-3 N16 0.020 +CRJ plan-4 C20 0.020 +CRJ plan-4 C21 0.020 +CRJ plan-4 N22 0.020 +CRJ plan-4 O23 0.020 +CRJ plan-5 C18 0.020 +CRJ plan-5 C21 0.020 +CRJ plan-5 HN22 0.020 +CRJ plan-5 N22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CRJ ring-1 C2 YES +CRJ ring-1 C4 YES +CRJ ring-1 C5 YES +CRJ ring-1 C6 YES +CRJ ring-1 C1 YES +CRJ ring-1 C3 YES +CRJ ring-2 C18 NO +CRJ ring-2 C19 NO +CRJ ring-2 C20 NO +CRJ ring-2 C21 NO +CRJ ring-2 N22 NO +CRJ ring-3 C24 NO +CRJ ring-3 C25 NO +CRJ ring-3 C26 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -CRJ SMILES ACDLabs 10.04 O=C3NC(CS(=O)(=O)CC(C(=O)NC1(C#N)CC1)NC(c2ccc(F)cc2)C(F)(F)F)CC3 -CRJ SMILES_CANONICAL CACTVS 3.341 Fc1ccc(cc1)[C@H](N[C@@H](C[S](=O)(=O)C[C@@H]2CCC(=O)N2)C(=O)NC3(CC3)C#N)C(F)(F)F -CRJ SMILES CACTVS 3.341 Fc1ccc(cc1)[CH](N[CH](C[S](=O)(=O)C[CH]2CCC(=O)N2)C(=O)NC3(CC3)C#N)C(F)(F)F -CRJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1[C@@H](C(F)(F)F)N[C@@H](CS(=O)(=O)C[C@@H]2CCC(=O)N2)C(=O)NC3(CC3)C#N)F -CRJ SMILES "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(C(F)(F)F)NC(CS(=O)(=O)CC2CCC(=O)N2)C(=O)NC3(CC3)C#N)F -CRJ InChI InChI 1.03 InChI=1S/C20H22F4N4O4S/c21-13-3-1-12(2-4-13)17(20(22,23)24)27-15(18(30)28-19(11-25)7-8-19)10-33(31,32)9-14-5-6-16(29)26-14/h1-4,14-15,17,27H,5-10H2,(H,26,29)(H,28,30)/t14-,15-,17-/m0/s1 -CRJ InChIKey InChI 1.03 JLPXDVXMMYRTKN-ZOBUZTSGSA-N +CRJ SMILES ACDLabs 10.04 "O=C3NC(CS(=O)(=O)CC(C(=O)NC1(C#N)CC1)NC(c2ccc(F)cc2)C(F)(F)F)CC3" +CRJ SMILES_CANONICAL CACTVS 3.341 "Fc1ccc(cc1)[C@H](N[C@@H](C[S](=O)(=O)C[C@@H]2CCC(=O)N2)C(=O)NC3(CC3)C#N)C(F)(F)F" +CRJ SMILES CACTVS 3.341 "Fc1ccc(cc1)[CH](N[CH](C[S](=O)(=O)C[CH]2CCC(=O)N2)C(=O)NC3(CC3)C#N)C(F)(F)F" +CRJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1[C@@H](C(F)(F)F)N[C@@H](CS(=O)(=O)C[C@@H]2CCC(=O)N2)C(=O)NC3(CC3)C#N)F" +CRJ SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(C(F)(F)F)NC(CS(=O)(=O)CC2CCC(=O)N2)C(=O)NC3(CC3)C#N)F" +CRJ InChI InChI 1.03 "InChI=1S/C20H22F4N4O4S/c21-13-3-1-12(2-4-13)17(20(22,23)24)27-15(18(30)28-19(11-25)7-8-19)10-33(31,32)9-14-5-6-16(29)26-14/h1-4,14-15,17,27H,5-10H2,(H,26,29)(H,28,30)/t14-,15-,17-/m0/s1" +CRJ InChIKey InChI 1.03 JLPXDVXMMYRTKN-ZOBUZTSGSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CRJ acedrg 243 "dictionary generator" -CRJ acedrg_database 11 "data source" -CRJ rdkit 2017.03.2 "Chemoinformatics tool" -CRJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CRJ acedrg 326 "dictionary generator" +CRJ acedrg_database 12 "data source" +CRJ rdkit 2023.03.3 "Chemoinformatics tool" +CRJ servalcat 0.4.120 'optimization tool' diff --git a/c/CU4.cif b/c/CU4.cif index c4e1bd6e1..7133877f2 100644 --- a/c/CU4.cif +++ b/c/CU4.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,132 +7,189 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CU4 CU4 1-(4-cyanophenyl)-N-(3-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide NON-POLYMER 50 33 . -# +CU4 CU4 "1-(4-cyanophenyl)-N-(3-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide" NON-POLYMER 50 33 . + data_comp_CU4 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CU4 C01 C CH3 0 3.113 7.921 -34.936 -CU4 C05 C CR6 0 3.097 9.743 -37.040 -CU4 C06 C CR16 0 4.026 9.352 -37.997 -CU4 C07 C CR16 0 4.803 10.314 -38.621 -CU4 C08 C CR6 0 4.668 11.668 -38.309 -CU4 C09 C CR16 0 3.734 12.031 -37.338 -CU4 C10 C CR16 0 2.947 11.083 -36.705 -CU4 C11 C CR5 0 5.506 12.687 -38.962 -CU4 C14 C CR15 0 7.141 13.926 -39.825 -CU4 C15 C CR5 0 6.912 12.714 -39.214 -CU4 C16 C C 0 7.891 11.668 -38.864 -CU4 C19 C CR6 0 9.798 10.371 -39.796 -CU4 C20 C CR16 0 11.142 10.695 -39.981 -CU4 C21 C CR16 0 12.104 9.697 -39.947 -CU4 C22 C CR16 0 11.754 8.377 -39.731 -CU4 C23 C CR6 0 10.426 8.092 -39.553 -CU4 C25 C CR16 0 9.430 9.042 -39.580 -CU4 C26 C CR6 0 5.688 15.853 -40.504 -CU4 C27 C CR16 0 6.629 16.454 -41.334 -CU4 C28 C CR16 0 6.376 17.705 -41.867 -CU4 C29 C CR6 0 5.186 18.368 -41.573 -CU4 C30 C CR16 0 4.251 17.761 -40.736 -CU4 C31 C CR16 0 4.501 16.511 -40.199 -CU4 C32 C CSP 0 4.923 19.670 -42.131 -CU4 F24 F F 0 10.064 6.800 -39.340 -CU4 N12 N NRD5 0 4.943 13.810 -39.405 -CU4 N13 N NR5 0 5.957 14.560 -39.939 -CU4 N18 N NH1 0 8.814 11.367 -39.830 -CU4 N33 N NSP 0 4.724 20.727 -42.534 -CU4 O03 O O 0 1.881 7.443 -37.165 -CU4 O04 O O 0 0.956 9.159 -35.664 -CU4 O17 O O 0 7.862 11.116 -37.771 -CU4 S02 S S3 0 2.104 8.517 -36.239 -CU4 H1 H H 0 3.974 8.355 -34.972 -CU4 H2 H H 0 3.229 6.967 -35.031 -CU4 H3 H H 0 2.691 8.112 -34.089 -CU4 H4 H H 0 4.128 8.448 -38.221 -CU4 H5 H H 0 5.432 10.049 -39.268 -CU4 H6 H H 0 3.631 12.938 -37.112 -CU4 H7 H H 0 2.322 11.348 -36.059 -CU4 H8 H H 0 7.970 14.251 -40.126 -CU4 H9 H H 0 11.394 11.592 -40.130 -CU4 H10 H H 0 13.010 9.922 -40.072 -CU4 H11 H H 0 12.407 7.695 -39.706 -CU4 H12 H H 0 8.528 8.802 -39.451 -CU4 H13 H H 0 7.433 16.016 -41.540 -CU4 H14 H H 0 7.013 18.104 -42.432 -CU4 H15 H H 0 3.445 18.200 -40.531 -CU4 H16 H H 0 3.864 16.112 -39.635 -CU4 H17 H H 0 8.795 11.845 -40.562 +CU4 C01 C1 C CH3 0 5.029 -3.816 0.272 +CU4 C05 C2 C CR6 0 2.430 -2.849 0.556 +CU4 C06 C3 C CR16 0 1.992 -2.283 -0.630 +CU4 C07 C4 C CR16 0 1.248 -1.115 -0.592 +CU4 C08 C5 C CR6 0 0.961 -0.471 0.610 +CU4 C09 C6 C CR16 0 1.399 -1.075 1.789 +CU4 C10 C7 C CR16 0 2.140 -2.246 1.771 +CU4 C11 C8 C CR5 0 0.145 0.762 0.638 +CU4 C14 C9 C CR15 0 -1.339 2.396 0.376 +CU4 C15 C10 C CR5 0 -1.010 1.156 -0.112 +CU4 C16 C11 C C 0 -1.762 0.602 -1.271 +CU4 C19 C12 C CR6 0 -2.243 -1.626 -2.431 +CU4 C20 C13 C CR16 0 -1.766 -2.938 -2.423 +CU4 C21 C14 C CR16 0 -2.196 -3.843 -3.379 +CU4 C22 C15 C CR16 0 -3.128 -3.484 -4.327 +CU4 C23 C16 C CR6 0 -3.602 -2.204 -4.296 +CU4 C25 C17 C CR16 0 -3.205 -1.264 -3.376 +CU4 C26 C18 C CR6 0 -0.487 3.844 2.252 +CU4 C27 C19 C CR16 0 -1.320 4.924 1.982 +CU4 C28 C20 C CR16 0 -1.290 6.039 2.792 +CU4 C29 C21 C CR6 0 -0.436 6.083 3.888 +CU4 C30 C22 C CR16 0 0.391 5.000 4.161 +CU4 C31 C23 C CR16 0 0.363 3.885 3.349 +CU4 C32 C24 C CSP 0 -0.408 7.247 4.735 +CU4 F24 F1 F F 0 -4.521 -1.832 -5.225 +CU4 N12 N1 N N20 0 0.385 1.666 1.587 +CU4 N13 N2 N NH0 0 -0.519 2.677 1.409 +CU4 N18 N3 N NH1 0 -1.783 -0.755 -1.427 +CU4 N33 N4 N NSP 0 -0.385 8.172 5.407 +CU4 O03 O1 O O 0 2.974 -5.105 -0.640 +CU4 O04 O2 O O 0 3.289 -4.988 1.794 +CU4 O17 O3 O O 0 -2.271 1.383 -2.071 +CU4 S02 S1 S S3 0 3.375 -4.348 0.512 +CU4 H1 H1 H H 0 5.316 -3.305 1.042 +CU4 H2 H2 H H 0 5.076 -3.264 -0.522 +CU4 H3 H3 H H 0 5.601 -4.590 0.164 +CU4 H4 H4 H H 0 2.188 -2.686 -1.453 +CU4 H5 H5 H H 0 0.959 -0.731 -1.400 +CU4 H6 H6 H H 0 1.204 -0.672 2.616 +CU4 H7 H7 H H 0 2.436 -2.624 2.575 +CU4 H8 H8 H H 0 -2.061 2.920 0.079 +CU4 H9 H9 H H 0 -1.121 -3.199 -1.788 +CU4 H10 H10 H H 0 -1.852 -4.719 -3.376 +CU4 H11 H11 H H 0 -3.429 -4.099 -4.976 +CU4 H12 H12 H H 0 -3.559 -0.397 -3.398 +CU4 H13 H13 H H 0 -1.898 4.907 1.244 +CU4 H14 H14 H H 0 -1.855 6.771 2.600 +CU4 H15 H15 H H 0 0.974 5.023 4.903 +CU4 H16 H16 H H 0 0.926 3.160 3.544 +CU4 H17 H17 H H 0 -1.534 -1.176 -0.708 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CU4 C01 C(SC[6a]OO)(H)3 +CU4 C05 C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>} +CU4 C06 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +CU4 C07 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|S<4>,2|C<3>} +CU4 C08 C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|N<3>,2|H<1>,3|C<3>} +CU4 C09 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|S<4>,2|C<3>} +CU4 C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +CU4 C11 C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>} +CU4 C14 C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){3|C<3>} +CU4 C15 C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CNO){3|C<3>} +CU4 C16 C(C[5a]C[5a]2)(NC[6a]H)(O) +CU4 C19 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|F<1>,1|H<1>} +CU4 C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +CU4 C21 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|F<1>,1|N<3>} +CU4 C22 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +CU4 C23 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|H<1>,1|N<3>} +CU4 C25 C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +CU4 C26 C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>} +CU4 C27 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<2>,2|C<3>} +CU4 C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +CU4 C29 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +CU4 C30 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +CU4 C31 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<2>,2|C<3>} +CU4 C32 C(C[6a]C[6a]2)(N) +CU4 F24 F(C[6a]C[6a]2) +CU4 N12 N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a]){1|H<1>,5|C<3>} +CU4 N13 N[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,4|C<3>} +CU4 N18 N(C[6a]C[6a]2)(CC[5a]O)(H) +CU4 N33 N(CC[6a]) +CU4 O03 O(SC[6a]CO) +CU4 O04 O(SC[6a]CO) +CU4 O17 O(CC[5a]N) +CU4 S02 S(C[6a]C[6a]2)(CH3)(O)2 +CU4 H1 H(CHHS) +CU4 H2 H(CHHS) +CU4 H3 H(CHHS) +CU4 H4 H(C[6a]C[6a]2) +CU4 H5 H(C[6a]C[6a]2) +CU4 H6 H(C[6a]C[6a]2) +CU4 H7 H(C[6a]C[6a]2) +CU4 H8 H(C[5a]C[5a]N[5a]) +CU4 H9 H(C[6a]C[6a]2) +CU4 H10 H(C[6a]C[6a]2) +CU4 H11 H(C[6a]C[6a]2) +CU4 H12 H(C[6a]C[6a]2) +CU4 H13 H(C[6a]C[6a]2) +CU4 H14 H(C[6a]C[6a]2) +CU4 H15 H(C[6a]C[6a]2) +CU4 H16 H(C[6a]C[6a]2) +CU4 H17 H(NC[6a]C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CU4 C32 N33 TRIPLE n 1.149 0.0200 1.149 0.0200 -CU4 C28 C29 SINGLE y 1.392 0.0100 1.392 0.0100 -CU4 C27 C28 DOUBLE y 1.379 0.0100 1.379 0.0100 -CU4 C29 C32 SINGLE n 1.441 0.0112 1.441 0.0112 -CU4 C29 C30 DOUBLE y 1.392 0.0100 1.392 0.0100 -CU4 C26 C27 SINGLE y 1.383 0.0100 1.383 0.0100 -CU4 C30 C31 SINGLE y 1.379 0.0100 1.379 0.0100 -CU4 C26 C31 DOUBLE y 1.383 0.0100 1.383 0.0100 -CU4 C26 N13 SINGLE n 1.427 0.0100 1.427 0.0100 -CU4 C20 C21 DOUBLE y 1.383 0.0100 1.383 0.0100 -CU4 C19 C20 SINGLE y 1.390 0.0100 1.390 0.0100 -CU4 C21 C22 SINGLE y 1.379 0.0100 1.379 0.0100 -CU4 C14 N13 SINGLE y 1.346 0.0100 1.346 0.0100 -CU4 C14 C15 DOUBLE y 1.377 0.0146 1.377 0.0146 -CU4 N12 N13 SINGLE y 1.366 0.0100 1.366 0.0100 -CU4 C19 N18 SINGLE n 1.399 0.0100 1.399 0.0100 -CU4 C16 N18 SINGLE n 1.360 0.0134 1.360 0.0134 -CU4 C19 C25 DOUBLE y 1.391 0.0100 1.391 0.0100 -CU4 C22 C23 DOUBLE y 1.367 0.0100 1.367 0.0100 -CU4 C11 N12 DOUBLE y 1.330 0.0100 1.330 0.0100 -CU4 C15 C16 SINGLE n 1.467 0.0164 1.467 0.0164 -CU4 C11 C15 SINGLE y 1.428 0.0100 1.428 0.0100 -CU4 C23 C25 SINGLE y 1.373 0.0102 1.373 0.0102 -CU4 C16 O17 DOUBLE n 1.225 0.0100 1.225 0.0100 -CU4 C23 F24 SINGLE n 1.358 0.0100 1.358 0.0100 -CU4 C08 C11 SINGLE n 1.471 0.0100 1.471 0.0100 -CU4 C07 C08 DOUBLE y 1.391 0.0100 1.391 0.0100 -CU4 C06 C07 SINGLE y 1.381 0.0100 1.381 0.0100 -CU4 C08 C09 SINGLE y 1.391 0.0100 1.391 0.0100 -CU4 C05 C06 DOUBLE y 1.386 0.0100 1.386 0.0100 -CU4 C09 C10 DOUBLE y 1.381 0.0100 1.381 0.0100 -CU4 C05 C10 SINGLE y 1.386 0.0100 1.386 0.0100 -CU4 C05 S02 SINGLE n 1.767 0.0100 1.767 0.0100 -CU4 O03 S02 DOUBLE n 1.435 0.0100 1.435 0.0100 -CU4 O04 S02 DOUBLE n 1.435 0.0100 1.435 0.0100 -CU4 C01 S02 SINGLE n 1.753 0.0100 1.753 0.0100 -CU4 C01 H1 SINGLE n 1.089 0.0100 0.965 0.0106 -CU4 C01 H2 SINGLE n 1.089 0.0100 0.965 0.0106 -CU4 C01 H3 SINGLE n 1.089 0.0100 0.965 0.0106 -CU4 C06 H4 SINGLE n 1.082 0.0130 0.937 0.0111 -CU4 C07 H5 SINGLE n 1.082 0.0130 0.941 0.0147 -CU4 C09 H6 SINGLE n 1.082 0.0130 0.941 0.0147 -CU4 C10 H7 SINGLE n 1.082 0.0130 0.937 0.0111 -CU4 C14 H8 SINGLE n 1.082 0.0130 0.940 0.0120 -CU4 C20 H9 SINGLE n 1.082 0.0130 0.943 0.0178 -CU4 C21 H10 SINGLE n 1.082 0.0130 0.942 0.0166 -CU4 C22 H11 SINGLE n 1.082 0.0130 0.945 0.0200 -CU4 C25 H12 SINGLE n 1.082 0.0130 0.943 0.0121 -CU4 C27 H13 SINGLE n 1.082 0.0130 0.940 0.0155 -CU4 C28 H14 SINGLE n 1.082 0.0130 0.941 0.0168 -CU4 C30 H15 SINGLE n 1.082 0.0130 0.941 0.0168 -CU4 C31 H16 SINGLE n 1.082 0.0130 0.940 0.0155 -CU4 N18 H17 SINGLE n 1.016 0.0100 0.874 0.0200 +CU4 C32 N33 TRIPLE n 1.143 0.0104 1.143 0.0104 +CU4 C28 C29 SINGLE y 1.392 0.0100 1.392 0.0100 +CU4 C27 C28 DOUBLE y 1.379 0.0100 1.379 0.0100 +CU4 C29 C32 SINGLE n 1.440 0.0107 1.440 0.0107 +CU4 C29 C30 DOUBLE y 1.392 0.0100 1.392 0.0100 +CU4 C26 C27 SINGLE y 1.383 0.0100 1.383 0.0100 +CU4 C30 C31 SINGLE y 1.379 0.0100 1.379 0.0100 +CU4 C26 C31 DOUBLE y 1.383 0.0100 1.383 0.0100 +CU4 C26 N13 SINGLE n 1.427 0.0100 1.427 0.0100 +CU4 C20 C21 DOUBLE y 1.385 0.0100 1.385 0.0100 +CU4 C19 C20 SINGLE y 1.393 0.0100 1.393 0.0100 +CU4 C21 C22 SINGLE y 1.381 0.0149 1.381 0.0149 +CU4 C14 N13 SINGLE y 1.346 0.0100 1.346 0.0100 +CU4 C14 C15 DOUBLE y 1.370 0.0155 1.370 0.0155 +CU4 N12 N13 SINGLE y 1.365 0.0100 1.365 0.0100 +CU4 C19 N18 SINGLE n 1.399 0.0100 1.399 0.0100 +CU4 C16 N18 SINGLE n 1.359 0.0116 1.359 0.0116 +CU4 C19 C25 DOUBLE y 1.393 0.0100 1.393 0.0100 +CU4 C22 C23 DOUBLE y 1.367 0.0133 1.367 0.0133 +CU4 C11 N12 DOUBLE y 1.330 0.0100 1.330 0.0100 +CU4 C15 C16 SINGLE n 1.471 0.0151 1.471 0.0151 +CU4 C11 C15 SINGLE y 1.426 0.0100 1.426 0.0100 +CU4 C23 C25 SINGLE y 1.374 0.0100 1.374 0.0100 +CU4 C16 O17 DOUBLE n 1.227 0.0102 1.227 0.0102 +CU4 C23 F24 SINGLE n 1.359 0.0117 1.359 0.0117 +CU4 C08 C11 SINGLE n 1.472 0.0100 1.472 0.0100 +CU4 C07 C08 DOUBLE y 1.392 0.0100 1.392 0.0100 +CU4 C06 C07 SINGLE y 1.385 0.0100 1.385 0.0100 +CU4 C08 C09 SINGLE y 1.392 0.0100 1.392 0.0100 +CU4 C05 C06 DOUBLE y 1.386 0.0100 1.386 0.0100 +CU4 C09 C10 DOUBLE y 1.385 0.0100 1.385 0.0100 +CU4 C05 C10 SINGLE y 1.386 0.0100 1.386 0.0100 +CU4 C05 S02 SINGLE n 1.768 0.0100 1.768 0.0100 +CU4 O03 S02 DOUBLE n 1.435 0.0100 1.435 0.0100 +CU4 O04 S02 DOUBLE n 1.435 0.0100 1.435 0.0100 +CU4 C01 S02 SINGLE n 1.754 0.0100 1.754 0.0100 +CU4 C01 H1 SINGLE n 1.092 0.0100 0.968 0.0130 +CU4 C01 H2 SINGLE n 1.092 0.0100 0.968 0.0130 +CU4 C01 H3 SINGLE n 1.092 0.0100 0.968 0.0130 +CU4 C06 H4 SINGLE n 1.085 0.0150 0.937 0.0168 +CU4 C07 H5 SINGLE n 1.085 0.0150 0.941 0.0149 +CU4 C09 H6 SINGLE n 1.085 0.0150 0.941 0.0149 +CU4 C10 H7 SINGLE n 1.085 0.0150 0.937 0.0168 +CU4 C14 H8 SINGLE n 1.085 0.0150 0.940 0.0136 +CU4 C20 H9 SINGLE n 1.085 0.0150 0.942 0.0189 +CU4 C21 H10 SINGLE n 1.085 0.0150 0.941 0.0138 +CU4 C22 H11 SINGLE n 1.085 0.0150 0.943 0.0200 +CU4 C25 H12 SINGLE n 1.085 0.0150 0.938 0.0144 +CU4 C27 H13 SINGLE n 1.085 0.0150 0.939 0.0101 +CU4 C28 H14 SINGLE n 1.085 0.0150 0.944 0.0152 +CU4 C30 H15 SINGLE n 1.085 0.0150 0.944 0.0152 +CU4 C31 H16 SINGLE n 1.085 0.0150 0.939 0.0101 +CU4 N18 H17 SINGLE n 1.013 0.0120 0.871 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -141,92 +197,93 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CU4 S02 C01 H1 109.379 1.50 -CU4 S02 C01 H2 109.379 1.50 -CU4 S02 C01 H3 109.379 1.50 -CU4 H1 C01 H2 109.535 1.86 -CU4 H1 C01 H3 109.535 1.86 -CU4 H2 C01 H3 109.535 1.86 -CU4 C06 C05 C10 121.018 1.50 -CU4 C06 C05 S02 119.491 1.50 -CU4 C10 C05 S02 119.491 1.50 -CU4 C07 C06 C05 119.220 1.50 -CU4 C07 C06 H4 120.237 1.50 -CU4 C05 C06 H4 120.542 1.50 -CU4 C08 C07 C06 121.098 1.50 -CU4 C08 C07 H5 119.536 1.50 -CU4 C06 C07 H5 119.366 1.50 -CU4 C11 C08 C07 120.828 1.50 -CU4 C11 C08 C09 120.819 1.50 -CU4 C07 C08 C09 118.345 1.50 -CU4 C08 C09 C10 121.098 1.50 -CU4 C08 C09 H6 119.536 1.50 -CU4 C10 C09 H6 119.366 1.50 -CU4 C09 C10 C05 119.220 1.50 -CU4 C09 C10 H7 120.237 1.50 -CU4 C05 C10 H7 120.542 1.50 -CU4 N12 C11 C15 110.072 1.50 -CU4 N12 C11 C08 119.290 1.50 -CU4 C15 C11 C08 130.638 1.50 -CU4 N13 C14 C15 107.442 1.50 -CU4 N13 C14 H8 125.617 1.85 -CU4 C15 C14 H8 126.940 1.67 -CU4 C14 C15 C16 127.933 3.00 -CU4 C14 C15 C11 105.356 1.50 -CU4 C16 C15 C11 126.710 3.00 -CU4 N18 C16 C15 114.661 1.50 -CU4 N18 C16 O17 123.411 1.50 -CU4 C15 C16 O17 121.928 1.50 -CU4 C20 C19 N18 120.111 3.00 -CU4 C20 C19 C25 119.642 1.50 -CU4 N18 C19 C25 120.246 3.00 -CU4 C21 C20 C19 119.808 1.50 -CU4 C21 C20 H9 120.162 1.50 -CU4 C19 C20 H9 120.030 1.50 -CU4 C20 C21 C22 121.108 1.50 -CU4 C20 C21 H10 119.462 1.50 -CU4 C22 C21 H10 119.431 1.50 -CU4 C21 C22 C23 117.844 1.50 -CU4 C21 C22 H11 121.162 1.50 -CU4 C23 C22 H11 120.993 1.50 -CU4 C22 C23 C25 123.856 1.50 -CU4 C22 C23 F24 118.384 1.50 -CU4 C25 C23 F24 117.761 1.50 -CU4 C19 C25 C23 117.741 1.50 -CU4 C19 C25 H12 121.179 1.50 -CU4 C23 C25 H12 121.080 1.50 -CU4 C27 C26 C31 120.810 1.50 -CU4 C27 C26 N13 119.595 1.50 -CU4 C31 C26 N13 119.595 1.50 -CU4 C28 C27 C26 119.187 1.50 -CU4 C28 C27 H13 120.398 1.50 -CU4 C26 C27 H13 120.415 1.50 -CU4 C29 C28 C27 120.369 1.50 -CU4 C29 C28 H14 120.194 1.50 -CU4 C27 C28 H14 119.437 1.50 -CU4 C28 C29 C32 119.961 1.50 -CU4 C28 C29 C30 120.078 1.50 -CU4 C32 C29 C30 119.961 1.50 -CU4 C29 C30 C31 120.369 1.50 -CU4 C29 C30 H15 120.194 1.50 -CU4 C31 C30 H15 119.437 1.50 -CU4 C30 C31 C26 119.187 1.50 -CU4 C30 C31 H16 120.398 1.50 -CU4 C26 C31 H16 120.415 1.50 -CU4 N33 C32 C29 177.968 1.50 -CU4 N13 N12 C11 105.262 1.50 -CU4 C26 N13 C14 128.236 1.50 -CU4 C26 N13 N12 119.897 1.50 -CU4 C14 N13 N12 111.867 1.50 -CU4 C19 N18 C16 127.753 1.50 -CU4 C19 N18 H17 115.852 1.71 -CU4 C16 N18 H17 116.395 1.97 -CU4 C05 S02 O03 108.209 1.50 -CU4 C05 S02 O04 108.209 1.50 -CU4 C05 S02 C01 104.460 1.50 -CU4 O03 S02 O04 118.198 1.50 -CU4 O03 S02 C01 108.393 1.50 -CU4 O04 S02 C01 108.393 1.50 +CU4 S02 C01 H1 109.290 1.50 +CU4 S02 C01 H2 109.290 1.50 +CU4 S02 C01 H3 109.290 1.50 +CU4 H1 C01 H2 109.616 2.70 +CU4 H1 C01 H3 109.616 2.70 +CU4 H2 C01 H3 109.616 2.70 +CU4 C06 C05 C10 121.020 1.50 +CU4 C06 C05 S02 119.490 1.50 +CU4 C10 C05 S02 119.490 1.50 +CU4 C07 C06 C05 119.258 1.50 +CU4 C07 C06 H4 120.139 1.50 +CU4 C05 C06 H4 120.603 1.50 +CU4 C08 C07 C06 121.061 1.50 +CU4 C08 C07 H5 119.502 1.50 +CU4 C06 C07 H5 119.437 1.50 +CU4 C11 C08 C07 120.830 1.50 +CU4 C11 C08 C09 120.830 1.50 +CU4 C07 C08 C09 118.341 1.50 +CU4 C08 C09 C10 121.061 1.50 +CU4 C08 C09 H6 119.502 1.50 +CU4 C10 C09 H6 119.437 1.50 +CU4 C09 C10 C05 119.258 1.50 +CU4 C09 C10 H7 120.139 1.50 +CU4 C05 C10 H7 120.603 1.50 +CU4 N12 C11 C15 110.121 1.50 +CU4 N12 C11 C08 119.502 1.50 +CU4 C15 C11 C08 130.377 1.87 +CU4 N13 C14 C15 107.476 1.50 +CU4 N13 C14 H8 125.531 3.00 +CU4 C15 C14 H8 126.994 3.00 +CU4 C14 C15 C16 124.892 3.00 +CU4 C14 C15 C11 105.344 1.50 +CU4 C16 C15 C11 129.764 3.00 +CU4 N18 C16 C15 115.460 2.16 +CU4 N18 C16 O17 123.217 1.56 +CU4 C15 C16 O17 121.322 3.00 +CU4 C20 C19 N18 120.670 3.00 +CU4 C20 C19 C25 119.653 1.50 +CU4 N18 C19 C25 119.677 3.00 +CU4 C21 C20 C19 119.806 1.50 +CU4 C21 C20 H9 120.189 1.50 +CU4 C19 C20 H9 120.005 1.50 +CU4 C20 C21 C22 121.048 1.50 +CU4 C20 C21 H10 119.494 1.50 +CU4 C22 C21 H10 119.458 1.50 +CU4 C21 C22 C23 117.932 1.50 +CU4 C21 C22 H11 121.126 1.50 +CU4 C23 C22 H11 120.942 1.50 +CU4 C22 C23 C25 123.711 1.50 +CU4 C22 C23 F24 118.488 1.50 +CU4 C25 C23 F24 117.800 1.50 +CU4 C19 C25 C23 117.850 1.50 +CU4 C19 C25 H12 121.080 1.50 +CU4 C23 C25 H12 121.070 1.50 +CU4 C27 C26 C31 120.931 1.50 +CU4 C27 C26 N13 119.534 1.50 +CU4 C31 C26 N13 119.534 1.50 +CU4 C28 C27 C26 119.388 1.50 +CU4 C28 C27 H13 120.274 1.50 +CU4 C26 C27 H13 120.338 1.50 +CU4 C29 C28 C27 120.067 1.50 +CU4 C29 C28 H14 120.283 1.50 +CU4 C27 C28 H14 119.650 1.50 +CU4 C28 C29 C32 119.921 1.50 +CU4 C28 C29 C30 120.159 1.50 +CU4 C32 C29 C30 119.921 1.50 +CU4 C29 C30 C31 120.067 1.50 +CU4 C29 C30 H15 120.283 1.50 +CU4 C31 C30 H15 119.650 1.50 +CU4 C30 C31 C26 119.388 1.50 +CU4 C30 C31 H16 120.274 1.50 +CU4 C26 C31 H16 120.338 1.50 +CU4 N33 C32 C29 180.000 3.00 +CU4 N13 N12 C11 105.194 1.50 +CU4 C26 N13 C14 128.220 1.50 +CU4 C26 N13 N12 119.915 1.50 +CU4 C14 N13 N12 111.865 1.50 +CU4 C19 N18 C16 127.451 3.00 +CU4 C19 N18 H17 116.131 2.92 +CU4 C16 N18 H17 116.418 3.00 +CU4 C05 S02 O03 108.143 1.50 +CU4 C05 S02 O04 108.143 1.50 +CU4 C05 S02 C01 104.471 1.50 +CU4 O03 S02 O04 118.213 1.50 +CU4 O03 S02 C01 108.430 1.50 +CU4 O04 S02 C01 108.430 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -237,37 +294,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CU4 sp3_sp3_1 H1 C01 S02 O03 180.000 10.0 3 -CU4 sp2_sp2_11 O17 C16 N18 C19 0.000 5.0 2 -CU4 const_35 N18 C19 C20 C21 180.000 10.0 2 -CU4 const_79 N18 C19 C25 C23 180.000 10.0 2 -CU4 sp2_sp2_5 C20 C19 N18 C16 180.000 5.0 2 -CU4 const_37 C19 C20 C21 C22 0.000 10.0 2 -CU4 const_41 C20 C21 C22 C23 0.000 10.0 2 -CU4 const_46 C21 C22 C23 F24 180.000 10.0 2 -CU4 const_51 F24 C23 C25 C19 180.000 10.0 2 -CU4 const_53 C31 C26 C27 C28 0.000 10.0 2 -CU4 const_73 C27 C26 C31 C30 0.000 10.0 2 -CU4 sp2_sp2_1 C27 C26 N13 C14 180.000 5.0 2 -CU4 const_57 C26 C27 C28 C29 0.000 10.0 2 -CU4 const_62 C27 C28 C29 C32 180.000 10.0 2 -CU4 const_sp2_sp2_3 S02 C05 C06 C07 180.000 5.0 2 -CU4 sp2_sp3_2 C06 C05 S02 O03 -90.000 10.0 6 -CU4 const_87 S02 C05 C10 C09 180.000 10.0 2 -CU4 const_67 C32 C29 C30 C31 180.000 10.0 2 -CU4 other_tor_1 N33 C32 C29 C28 90.000 10.0 1 -CU4 const_69 C29 C30 C31 C26 0.000 10.0 2 -CU4 const_24 C11 N12 N13 C26 180.000 10.0 2 -CU4 const_sp2_sp2_5 C05 C06 C07 C08 0.000 5.0 2 -CU4 const_10 C06 C07 C08 C11 180.000 10.0 2 -CU4 const_15 C11 C08 C09 C10 180.000 10.0 2 -CU4 sp2_sp2_18 C07 C08 C11 N12 0.000 5.0 2 -CU4 const_17 C08 C09 C10 C05 0.000 10.0 2 -CU4 const_21 C15 C11 N12 N13 0.000 10.0 2 -CU4 const_82 N12 C11 C15 C16 180.000 10.0 2 -CU4 const_26 C15 C14 N13 C26 180.000 10.0 2 -CU4 const_30 N13 C14 C15 C16 180.000 10.0 2 -CU4 sp2_sp2_13 C14 C15 C16 N18 180.000 5.0 2 +CU4 sp3_sp3_1 H1 C01 S02 O03 180.000 10.0 3 +CU4 sp2_sp2_1 O17 C16 N18 C19 0.000 5.0 2 +CU4 const_0 N18 C19 C20 C21 180.000 0.0 1 +CU4 const_1 N18 C19 C25 C23 180.000 0.0 1 +CU4 sp2_sp2_2 C20 C19 N18 C16 180.000 5.0 2 +CU4 const_2 C19 C20 C21 C22 0.000 0.0 1 +CU4 const_3 C20 C21 C22 C23 0.000 0.0 1 +CU4 const_4 C21 C22 C23 F24 180.000 0.0 1 +CU4 const_5 F24 C23 C25 C19 180.000 0.0 1 +CU4 const_6 C31 C26 C27 C28 0.000 0.0 1 +CU4 const_7 C27 C26 C31 C30 0.000 0.0 1 +CU4 sp2_sp2_3 C27 C26 N13 C14 180.000 5.0 2 +CU4 const_8 C26 C27 C28 C29 0.000 0.0 1 +CU4 const_9 C27 C28 C29 C32 180.000 0.0 1 +CU4 const_10 S02 C05 C06 C07 180.000 0.0 1 +CU4 sp2_sp3_1 C06 C05 S02 O03 -90.000 20.0 6 +CU4 const_11 S02 C05 C10 C09 180.000 0.0 1 +CU4 const_12 C32 C29 C30 C31 180.000 0.0 1 +CU4 const_13 C29 C30 C31 C26 0.000 0.0 1 +CU4 const_14 C11 N12 N13 C26 180.000 0.0 1 +CU4 const_15 C05 C06 C07 C08 0.000 0.0 1 +CU4 const_16 C06 C07 C08 C11 180.000 0.0 1 +CU4 const_17 C11 C08 C09 C10 180.000 0.0 1 +CU4 sp2_sp2_4 C07 C08 C11 N12 0.000 5.0 2 +CU4 const_18 C08 C09 C10 C05 0.000 0.0 1 +CU4 const_19 C15 C11 N12 N13 0.000 0.0 1 +CU4 const_20 N12 C11 C15 C16 180.000 0.0 1 +CU4 const_21 C15 C14 N13 C26 180.000 0.0 1 +CU4 const_22 N13 C14 C15 C16 180.000 0.0 1 +CU4 sp2_sp2_5 C14 C15 C16 N18 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -276,84 +333,116 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CU4 chir_1 S02 O03 O04 C05 both +CU4 chir_1 S02 O03 O04 C05 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CU4 plan-1 C19 0.020 -CU4 plan-1 C20 0.020 -CU4 plan-1 C21 0.020 -CU4 plan-1 C22 0.020 -CU4 plan-1 C23 0.020 -CU4 plan-1 C25 0.020 -CU4 plan-1 F24 0.020 -CU4 plan-1 H10 0.020 -CU4 plan-1 H11 0.020 -CU4 plan-1 H12 0.020 -CU4 plan-1 H9 0.020 -CU4 plan-1 N18 0.020 -CU4 plan-2 C26 0.020 -CU4 plan-2 C27 0.020 -CU4 plan-2 C28 0.020 -CU4 plan-2 C29 0.020 -CU4 plan-2 C30 0.020 -CU4 plan-2 C31 0.020 -CU4 plan-2 C32 0.020 -CU4 plan-2 H13 0.020 -CU4 plan-2 H14 0.020 -CU4 plan-2 H15 0.020 -CU4 plan-2 H16 0.020 -CU4 plan-2 N13 0.020 -CU4 plan-3 C05 0.020 -CU4 plan-3 C06 0.020 -CU4 plan-3 C07 0.020 -CU4 plan-3 C08 0.020 -CU4 plan-3 C09 0.020 -CU4 plan-3 C10 0.020 -CU4 plan-3 C11 0.020 -CU4 plan-3 H4 0.020 -CU4 plan-3 H5 0.020 -CU4 plan-3 H6 0.020 -CU4 plan-3 H7 0.020 -CU4 plan-3 S02 0.020 -CU4 plan-4 C08 0.020 -CU4 plan-4 C11 0.020 -CU4 plan-4 C14 0.020 -CU4 plan-4 C15 0.020 -CU4 plan-4 C16 0.020 -CU4 plan-4 C26 0.020 -CU4 plan-4 H8 0.020 -CU4 plan-4 N12 0.020 -CU4 plan-4 N13 0.020 -CU4 plan-5 C15 0.020 -CU4 plan-5 C16 0.020 -CU4 plan-5 N18 0.020 -CU4 plan-5 O17 0.020 -CU4 plan-6 C16 0.020 -CU4 plan-6 C19 0.020 -CU4 plan-6 H17 0.020 -CU4 plan-6 N18 0.020 +CU4 plan-1 C19 0.020 +CU4 plan-1 C20 0.020 +CU4 plan-1 C21 0.020 +CU4 plan-1 C22 0.020 +CU4 plan-1 C23 0.020 +CU4 plan-1 C25 0.020 +CU4 plan-1 F24 0.020 +CU4 plan-1 H10 0.020 +CU4 plan-1 H11 0.020 +CU4 plan-1 H12 0.020 +CU4 plan-1 H9 0.020 +CU4 plan-1 N18 0.020 +CU4 plan-2 C26 0.020 +CU4 plan-2 C27 0.020 +CU4 plan-2 C28 0.020 +CU4 plan-2 C29 0.020 +CU4 plan-2 C30 0.020 +CU4 plan-2 C31 0.020 +CU4 plan-2 C32 0.020 +CU4 plan-2 H13 0.020 +CU4 plan-2 H14 0.020 +CU4 plan-2 H15 0.020 +CU4 plan-2 H16 0.020 +CU4 plan-2 N13 0.020 +CU4 plan-3 C05 0.020 +CU4 plan-3 C06 0.020 +CU4 plan-3 C07 0.020 +CU4 plan-3 C08 0.020 +CU4 plan-3 C09 0.020 +CU4 plan-3 C10 0.020 +CU4 plan-3 C11 0.020 +CU4 plan-3 H4 0.020 +CU4 plan-3 H5 0.020 +CU4 plan-3 H6 0.020 +CU4 plan-3 H7 0.020 +CU4 plan-3 S02 0.020 +CU4 plan-4 C08 0.020 +CU4 plan-4 C11 0.020 +CU4 plan-4 C14 0.020 +CU4 plan-4 C15 0.020 +CU4 plan-4 C16 0.020 +CU4 plan-4 C26 0.020 +CU4 plan-4 H8 0.020 +CU4 plan-4 N12 0.020 +CU4 plan-4 N13 0.020 +CU4 plan-5 C15 0.020 +CU4 plan-5 C16 0.020 +CU4 plan-5 N18 0.020 +CU4 plan-5 O17 0.020 +CU4 plan-6 C16 0.020 +CU4 plan-6 C19 0.020 +CU4 plan-6 H17 0.020 +CU4 plan-6 N18 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CU4 ring-1 C19 YES +CU4 ring-1 C20 YES +CU4 ring-1 C21 YES +CU4 ring-1 C22 YES +CU4 ring-1 C23 YES +CU4 ring-1 C25 YES +CU4 ring-2 C26 YES +CU4 ring-2 C27 YES +CU4 ring-2 C28 YES +CU4 ring-2 C29 YES +CU4 ring-2 C30 YES +CU4 ring-2 C31 YES +CU4 ring-3 C05 YES +CU4 ring-3 C06 YES +CU4 ring-3 C07 YES +CU4 ring-3 C08 YES +CU4 ring-3 C09 YES +CU4 ring-3 C10 YES +CU4 ring-4 C11 YES +CU4 ring-4 C14 YES +CU4 ring-4 C15 YES +CU4 ring-4 N12 YES +CU4 ring-4 N13 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -CU4 SMILES ACDLabs 12.01 CS(c1ccc(cc1)c3c(cn(c2ccc(cc2)C#N)n3)C(=O)Nc4cc(ccc4)F)(=O)=O -CU4 InChI InChI 1.03 InChI=1S/C24H17FN4O3S/c1-33(31,32)21-11-7-17(8-12-21)23-22(24(30)27-19-4-2-3-18(25)13-19)15-29(28-23)20-9-5-16(14-26)6-10-20/h2-13,15H,1H3,(H,27,30) -CU4 InChIKey InChI 1.03 ZUWUBCCXJATTTE-UHFFFAOYSA-N -CU4 SMILES_CANONICAL CACTVS 3.385 C[S](=O)(=O)c1ccc(cc1)c2nn(cc2C(=O)Nc3cccc(F)c3)c4ccc(cc4)C#N -CU4 SMILES CACTVS 3.385 C[S](=O)(=O)c1ccc(cc1)c2nn(cc2C(=O)Nc3cccc(F)c3)c4ccc(cc4)C#N -CU4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CS(=O)(=O)c1ccc(cc1)c2c(cn(n2)c3ccc(cc3)C#N)C(=O)Nc4cccc(c4)F -CU4 SMILES "OpenEye OEToolkits" 2.0.6 CS(=O)(=O)c1ccc(cc1)c2c(cn(n2)c3ccc(cc3)C#N)C(=O)Nc4cccc(c4)F +CU4 SMILES ACDLabs 12.01 "CS(c1ccc(cc1)c3c(cn(c2ccc(cc2)C#N)n3)C(=O)Nc4cc(ccc4)F)(=O)=O" +CU4 InChI InChI 1.03 "InChI=1S/C24H17FN4O3S/c1-33(31,32)21-11-7-17(8-12-21)23-22(24(30)27-19-4-2-3-18(25)13-19)15-29(28-23)20-9-5-16(14-26)6-10-20/h2-13,15H,1H3,(H,27,30)" +CU4 InChIKey InChI 1.03 ZUWUBCCXJATTTE-UHFFFAOYSA-N +CU4 SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)c1ccc(cc1)c2nn(cc2C(=O)Nc3cccc(F)c3)c4ccc(cc4)C#N" +CU4 SMILES CACTVS 3.385 "C[S](=O)(=O)c1ccc(cc1)c2nn(cc2C(=O)Nc3cccc(F)c3)c4ccc(cc4)C#N" +CU4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)c1ccc(cc1)c2c(cn(n2)c3ccc(cc3)C#N)C(=O)Nc4cccc(c4)F" +CU4 SMILES "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)c1ccc(cc1)c2c(cn(n2)c3ccc(cc3)C#N)C(=O)Nc4cccc(c4)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CU4 acedrg 243 "dictionary generator" -CU4 acedrg_database 11 "data source" -CU4 rdkit 2017.03.2 "Chemoinformatics tool" -CU4 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CU4 acedrg 326 "dictionary generator" +CU4 acedrg_database 12 "data source" +CU4 rdkit 2023.03.3 "Chemoinformatics tool" +CU4 servalcat 0.4.120 'optimization tool' diff --git a/c/CWK.cif b/c/CWK.cif index 5234299da..be51c6f22 100644 --- a/c/CWK.cif +++ b/c/CWK.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,121 +7,173 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CWK CWK "3'-chloro-4'-(alpha-D-mannopyranosyloxy)biphenyl-4-carbonitrile" NON-POLYMER 45 27 . -# +CWK CWK "3'-chloro-4'-(alpha-D-mannopyranosyloxy)biphenyl-4-carbonitrile" NON-POLYMER 45 27 . + data_comp_CWK -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CWK CL CL CL 0 -5.081 11.023 9.227 -CWK C1 C CH1 0 -2.375 7.845 9.945 -CWK O1 O O2 0 -3.314 8.907 10.047 -CWK C2 C CH1 0 -1.055 8.446 9.471 -CWK O2 O OH1 0 -0.011 7.488 9.620 -CWK C3 C CH1 0 -1.175 8.905 8.020 -CWK O3 O OH1 0 0.092 9.368 7.553 -CWK C4 C CH1 0 -1.677 7.774 7.137 -CWK O4 O OH1 0 -1.869 8.242 5.802 -CWK C5 C CH1 0 -3.000 7.233 7.687 -CWK O5 O O2 0 -2.830 6.821 9.072 -CWK C6 C CH2 0 -3.509 6.022 6.935 -CWK O6 O OH1 0 -2.601 4.924 7.019 -CWK CAA C CR6 0 -4.607 8.681 10.502 -CWK CAB C CR16 0 -5.011 7.591 11.268 -CWK CAC C CR16 0 -6.332 7.474 11.675 -CWK CAD C CR6 0 -7.289 8.433 11.344 -CWK CAE C CR16 0 -6.881 9.533 10.582 -CWK CAF C CR6 0 -5.559 9.649 10.173 -CWK CAG C CR6 0 -8.702 8.304 11.787 -CWK CAH C CR16 0 -9.439 7.147 11.524 -CWK CAI C CR16 0 -10.755 7.022 11.936 -CWK CAJ C CR6 0 -11.364 8.062 12.628 -CWK CAK C CR16 0 -10.650 9.222 12.902 -CWK CAL C CR16 0 -9.334 9.335 12.485 -CWK CAN C CSP 0 -12.733 7.938 13.060 -CWK NAO N NSP 0 -13.827 7.889 13.409 -CWK H1 H H 0 -2.217 7.449 10.836 -CWK H2 H H 0 -0.839 9.232 10.028 -CWK HO2 H H 0 0.728 7.888 9.647 -CWK H3 H H 0 -1.822 9.654 7.973 -CWK HO3 H H 0 -0.013 9.744 6.809 -CWK H4 H H 0 -1.007 7.051 7.132 -CWK HO4 H H 0 -2.438 8.863 5.789 -CWK H5 H H 0 -3.680 7.948 7.640 -CWK H61 H H 0 -3.644 6.257 5.993 -CWK H62 H H 0 -4.374 5.752 7.307 -CWK HO6 H H 0 -2.525 4.681 7.828 -CWK HAB H H 0 -4.395 6.928 11.508 -CWK HAC H H 0 -6.587 6.724 12.190 -CWK HAE H H 0 -7.506 10.195 10.344 -CWK HAH H H 0 -9.030 6.432 11.052 -CWK HAI H H 0 -11.231 6.233 11.747 -CWK HAK H H 0 -11.054 9.931 13.370 -CWK HAL H H 0 -8.853 10.131 12.676 +CWK CL CL CL CL 0 -4.921 11.170 9.802 +CWK C1 C1 C CH1 0 -2.389 7.801 9.865 +CWK O1 O1 O O 0 -3.406 8.810 9.946 +CWK C2 C2 C CH1 0 -1.075 8.507 9.532 +CWK O2 O2 O OH1 0 -0.011 7.620 9.885 +CWK C3 C3 C CH1 0 -1.038 8.939 8.043 +CWK O3 O3 O OH1 0 0.290 9.382 7.756 +CWK C4 C4 C CH1 0 -1.479 7.836 7.074 +CWK O4 O4 O OH1 0 -1.589 8.463 5.795 +CWK C5 C5 C CH1 0 -2.789 7.173 7.532 +CWK O5 O5 O O2 0 -2.716 6.777 8.922 +CWK C6 C6 C CH2 0 -3.170 5.912 6.781 +CWK O6 O6 O OH1 0 -2.211 4.868 6.923 +CWK CAA CAA C CR6 0 -4.668 8.562 10.448 +CWK CAB CAB C CR16 0 -5.176 7.370 10.956 +CWK CAC CAC C CR16 0 -6.477 7.304 11.421 +CWK CAD CAD C CR6 0 -7.348 8.401 11.410 +CWK CAE CAE C CR16 0 -6.819 9.598 10.893 +CWK CAF CAF C CR6 0 -5.517 9.664 10.429 +CWK CAG CAG C CR6 0 -8.786 8.314 11.926 +CWK CAH CAH C CR16 0 -9.321 7.125 12.447 +CWK CAI CAI C CR16 0 -10.618 7.039 12.914 +CWK CAJ CAJ C CR6 0 -11.441 8.150 12.880 +CWK CAK CAK C CR16 0 -10.954 9.341 12.375 +CWK CAL CAL C CR16 0 -9.655 9.416 11.911 +CWK CAN CAN C CSP 0 -12.794 8.066 13.366 +CWK NAO NAO N NSP 0 -13.868 7.999 13.752 +CWK H1 H1 H H 0 -2.275 7.370 10.753 +CWK H2 H2 H H 0 -0.999 9.319 10.093 +CWK HO2 HO2 H H 0 0.739 7.992 9.794 +CWK H3 H3 H H 0 -1.651 9.712 7.931 +CWK HO3 HO3 H H 0 0.340 9.727 6.988 +CWK H4 H4 H H 0 -0.760 7.148 7.027 +CWK HO4 HO4 H H 0 -1.710 7.913 5.170 +CWK H5 H5 H H 0 -3.528 7.835 7.421 +CWK H61 H61 H H 0 -3.274 6.123 5.821 +CWK H62 H62 H H 0 -4.041 5.589 7.117 +CWK HO6 HO6 H H 0 -2.468 4.188 6.491 +CWK HAB HAB H H 0 -4.639 6.603 10.988 +CWK HAC HAC H H 0 -6.776 6.478 11.754 +CWK HAE HAE H H 0 -7.345 10.372 10.856 +CWK HAH HAH H H 0 -8.787 6.347 12.485 +CWK HAI HAI H H 0 -10.938 6.220 13.256 +CWK HAK HAK H H 0 -11.505 10.106 12.347 +CWK HAL HAL H H 0 -9.356 10.245 11.573 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CWK CL Cl(C[6a]C[6a]2) +CWK C1 C[6](C[6]C[6]HO)(O[6]C[6])(OC[6a])(H){1|O<2>,2|C<4>,2|H<1>} +CWK O1 O(C[6]C[6]O[6]H)(C[6a]C[6a]2) +CWK C2 C[6](C[6]C[6]HO)(C[6]O[6]HO)(OH)(H){1|C<4>,1|H<1>,1|O<2>} +CWK O2 O(C[6]C[6]2H)(H) +CWK C3 C[6](C[6]C[6]HO)2(OH)(H){1|C<4>,2|H<1>,2|O<2>} +CWK O3 O(C[6]C[6]2H)(H) +CWK C4 C[6](C[6]C[6]HO)(C[6]O[6]CH)(OH)(H){1|C<4>,1|H<1>,1|O<2>} +CWK O4 O(C[6]C[6]2H)(H) +CWK C5 C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>} +CWK O5 O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>} +CWK C6 C(C[6]C[6]O[6]H)(OH)(H)2 +CWK O6 O(CC[6]HH)(H) +CWK CAA C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(OC[6]){1|C<3>,2|H<1>} +CWK CAB C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|Cl<1>,2|C<3>} +CWK CAC C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +CWK CAD C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|Cl<1>,3|C<3>,3|H<1>} +CWK CAE C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]2)(H){1|H<1>,1|O<2>,3|C<3>} +CWK CAF C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(Cl){1|H<1>,2|C<3>} +CWK CAG C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +CWK CAH C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +CWK CAI C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +CWK CAJ C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +CWK CAK C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +CWK CAL C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +CWK CAN C(C[6a]C[6a]2)(N) +CWK NAO N(CC[6a]) +CWK H1 H(C[6]C[6]O[6]O) +CWK H2 H(C[6]C[6]2O) +CWK HO2 H(OC[6]) +CWK H3 H(C[6]C[6]2O) +CWK HO3 H(OC[6]) +CWK H4 H(C[6]C[6]2O) +CWK HO4 H(OC[6]) +CWK H5 H(C[6]C[6]O[6]C) +CWK H61 H(CC[6]HO) +CWK H62 H(CC[6]HO) +CWK HO6 H(OC) +CWK HAB H(C[6a]C[6a]2) +CWK HAC H(C[6a]C[6a]2) +CWK HAE H(C[6a]C[6a]2) +CWK HAH H(C[6a]C[6a]2) +CWK HAI H(C[6a]C[6a]2) +CWK HAK H(C[6a]C[6a]2) +CWK HAL H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CWK CL CAF SINGLE n 1.735 0.0100 1.735 0.0100 -CWK C1 O1 SINGLE n 1.413 0.0141 1.413 0.0141 -CWK C1 C2 SINGLE n 1.520 0.0127 1.520 0.0127 -CWK C1 O5 SINGLE n 1.413 0.0112 1.413 0.0112 -CWK O1 CAA SINGLE n 1.383 0.0100 1.383 0.0100 -CWK C2 O2 SINGLE n 1.425 0.0112 1.425 0.0112 -CWK C2 C3 SINGLE n 1.519 0.0200 1.519 0.0200 -CWK C3 O3 SINGLE n 1.427 0.0138 1.427 0.0138 -CWK C3 C4 SINGLE n 1.520 0.0158 1.520 0.0158 -CWK C4 O4 SINGLE n 1.425 0.0176 1.425 0.0176 -CWK C4 C5 SINGLE n 1.524 0.0200 1.524 0.0200 -CWK C5 O5 SINGLE n 1.440 0.0195 1.440 0.0195 -CWK C5 C6 SINGLE n 1.511 0.0142 1.511 0.0142 -CWK C6 O6 SINGLE n 1.426 0.0200 1.426 0.0200 -CWK CAA CAB DOUBLE y 1.385 0.0100 1.385 0.0100 -CWK CAA CAF SINGLE y 1.391 0.0100 1.391 0.0100 -CWK CAB CAC SINGLE y 1.383 0.0100 1.383 0.0100 -CWK CAC CAD DOUBLE y 1.392 0.0100 1.392 0.0100 -CWK CAD CAE SINGLE y 1.395 0.0132 1.395 0.0132 -CWK CAD CAG SINGLE n 1.486 0.0100 1.486 0.0100 -CWK CAE CAF DOUBLE y 1.385 0.0100 1.385 0.0100 -CWK CAG CAH DOUBLE y 1.393 0.0100 1.393 0.0100 -CWK CAG CAL SINGLE y 1.393 0.0100 1.393 0.0100 -CWK CAH CAI SINGLE y 1.381 0.0100 1.381 0.0100 -CWK CAI CAJ DOUBLE y 1.386 0.0109 1.386 0.0109 -CWK CAJ CAK SINGLE y 1.386 0.0109 1.386 0.0109 -CWK CAJ CAN SINGLE n 1.441 0.0112 1.441 0.0112 -CWK CAK CAL DOUBLE y 1.381 0.0100 1.381 0.0100 -CWK CAN NAO TRIPLE n 1.149 0.0200 1.149 0.0200 -CWK C1 H1 SINGLE n 1.089 0.0100 0.988 0.0176 -CWK C2 H2 SINGLE n 1.089 0.0100 0.987 0.0140 -CWK O2 HO2 SINGLE n 0.970 0.0120 0.841 0.0200 -CWK C3 H3 SINGLE n 1.089 0.0100 0.991 0.0121 -CWK O3 HO3 SINGLE n 0.970 0.0120 0.841 0.0200 -CWK C4 H4 SINGLE n 1.089 0.0100 0.986 0.0131 -CWK O4 HO4 SINGLE n 0.970 0.0120 0.841 0.0200 -CWK C5 H5 SINGLE n 1.089 0.0100 0.988 0.0182 -CWK C6 H61 SINGLE n 1.089 0.0100 0.980 0.0184 -CWK C6 H62 SINGLE n 1.089 0.0100 0.980 0.0184 -CWK O6 HO6 SINGLE n 0.970 0.0120 0.848 0.0200 -CWK CAB HAB SINGLE n 1.082 0.0130 0.937 0.0135 -CWK CAC HAC SINGLE n 1.082 0.0130 0.945 0.0186 -CWK CAE HAE SINGLE n 1.082 0.0130 0.941 0.0106 -CWK CAH HAH SINGLE n 1.082 0.0130 0.949 0.0126 -CWK CAI HAI SINGLE n 1.082 0.0130 0.941 0.0168 -CWK CAK HAK SINGLE n 1.082 0.0130 0.941 0.0168 -CWK CAL HAL SINGLE n 1.082 0.0130 0.949 0.0126 +CWK CL CAF SINGLE n 1.736 0.0100 1.736 0.0100 +CWK C1 O1 SINGLE n 1.414 0.0158 1.414 0.0158 +CWK C1 C2 SINGLE n 1.520 0.0100 1.520 0.0100 +CWK C1 O5 SINGLE n 1.415 0.0113 1.415 0.0113 +CWK O1 CAA SINGLE n 1.371 0.0100 1.371 0.0100 +CWK C2 O2 SINGLE n 1.425 0.0136 1.425 0.0136 +CWK C2 C3 SINGLE n 1.519 0.0200 1.519 0.0200 +CWK C3 O3 SINGLE n 1.427 0.0105 1.427 0.0105 +CWK C3 C4 SINGLE n 1.519 0.0145 1.519 0.0145 +CWK C4 O4 SINGLE n 1.426 0.0100 1.426 0.0100 +CWK C4 C5 SINGLE n 1.527 0.0100 1.527 0.0100 +CWK C5 O5 SINGLE n 1.437 0.0100 1.437 0.0100 +CWK C5 C6 SINGLE n 1.512 0.0104 1.512 0.0104 +CWK C6 O6 SINGLE n 1.422 0.0156 1.422 0.0156 +CWK CAA CAB DOUBLE y 1.387 0.0100 1.387 0.0100 +CWK CAA CAF SINGLE y 1.394 0.0108 1.394 0.0108 +CWK CAB CAC SINGLE y 1.383 0.0100 1.383 0.0100 +CWK CAC CAD DOUBLE y 1.392 0.0100 1.392 0.0100 +CWK CAD CAE SINGLE y 1.395 0.0123 1.395 0.0123 +CWK CAD CAG SINGLE n 1.486 0.0138 1.486 0.0138 +CWK CAE CAF DOUBLE y 1.385 0.0100 1.385 0.0100 +CWK CAG CAH DOUBLE y 1.394 0.0100 1.394 0.0100 +CWK CAG CAL SINGLE y 1.394 0.0100 1.394 0.0100 +CWK CAH CAI SINGLE y 1.381 0.0100 1.381 0.0100 +CWK CAI CAJ DOUBLE y 1.388 0.0115 1.388 0.0115 +CWK CAJ CAK SINGLE y 1.388 0.0115 1.388 0.0115 +CWK CAJ CAN SINGLE n 1.440 0.0107 1.440 0.0107 +CWK CAK CAL DOUBLE y 1.381 0.0100 1.381 0.0100 +CWK CAN NAO TRIPLE n 1.143 0.0104 1.143 0.0104 +CWK C1 H1 SINGLE n 1.092 0.0100 0.993 0.0195 +CWK C2 H2 SINGLE n 1.092 0.0100 0.990 0.0166 +CWK O2 HO2 SINGLE n 0.972 0.0180 0.840 0.0200 +CWK C3 H3 SINGLE n 1.092 0.0100 0.992 0.0200 +CWK O3 HO3 SINGLE n 0.972 0.0180 0.840 0.0200 +CWK C4 H4 SINGLE n 1.092 0.0100 0.995 0.0100 +CWK O4 HO4 SINGLE n 0.972 0.0180 0.840 0.0200 +CWK C5 H5 SINGLE n 1.092 0.0100 0.997 0.0100 +CWK C6 H61 SINGLE n 1.092 0.0100 0.988 0.0153 +CWK C6 H62 SINGLE n 1.092 0.0100 0.988 0.0153 +CWK O6 HO6 SINGLE n 0.972 0.0180 0.846 0.0200 +CWK CAB HAB SINGLE n 1.085 0.0150 0.937 0.0134 +CWK CAC HAC SINGLE n 1.085 0.0150 0.945 0.0190 +CWK CAE HAE SINGLE n 1.085 0.0150 0.939 0.0106 +CWK CAH HAH SINGLE n 1.085 0.0150 0.948 0.0146 +CWK CAI HAI SINGLE n 1.085 0.0150 0.943 0.0163 +CWK CAK HAK SINGLE n 1.085 0.0150 0.943 0.0163 +CWK CAL HAL SINGLE n 1.085 0.0150 0.948 0.0146 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -130,85 +181,86 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CWK O1 C1 C2 107.183 1.59 -CWK O1 C1 O5 108.706 2.22 -CWK O1 C1 H1 110.170 1.50 -CWK C2 C1 O5 110.721 1.50 -CWK C2 C1 H1 110.801 3.00 -CWK O5 C1 H1 109.832 2.64 -CWK C1 O1 CAA 117.658 1.58 -CWK C1 C2 O2 109.900 1.63 -CWK C1 C2 C3 109.210 1.50 -CWK C1 C2 H2 109.317 1.50 -CWK O2 C2 C3 111.053 2.62 -CWK O2 C2 H2 108.551 1.50 -CWK C3 C2 H2 108.505 1.50 -CWK C2 O2 HO2 109.126 2.06 -CWK C2 C3 O3 109.587 2.09 -CWK C2 C3 C4 110.687 1.67 -CWK C2 C3 H3 108.712 1.50 -CWK O3 C3 C4 110.243 1.88 -CWK O3 C3 H3 108.767 1.50 -CWK C4 C3 H3 108.653 1.50 -CWK C3 O3 HO3 108.895 2.41 -CWK C3 C4 O4 110.101 1.97 -CWK C3 C4 C5 110.272 1.76 -CWK C3 C4 H4 109.032 1.50 -CWK O4 C4 C5 109.072 2.07 -CWK O4 C4 H4 109.194 1.50 -CWK C5 C4 H4 109.223 1.50 -CWK C4 O4 HO4 109.564 3.00 -CWK C4 C5 O5 109.140 1.86 -CWK C4 C5 C6 112.996 1.59 -CWK C4 C5 H5 108.960 1.50 -CWK O5 C5 C6 106.879 1.50 -CWK O5 C5 H5 109.134 1.50 -CWK C6 C5 H5 109.269 1.50 -CWK C1 O5 C5 112.137 1.50 -CWK C5 C6 O6 111.299 2.09 -CWK C5 C6 H61 109.363 1.50 -CWK C5 C6 H62 109.363 1.50 -CWK O6 C6 H61 109.265 1.50 -CWK O6 C6 H62 109.265 1.50 -CWK H61 C6 H62 108.155 1.50 -CWK C6 O6 HO6 109.472 2.41 -CWK O1 CAA CAB 120.633 3.00 -CWK O1 CAA CAF 120.508 3.00 -CWK CAB CAA CAF 118.859 1.50 -CWK CAA CAB CAC 119.867 1.50 -CWK CAA CAB HAB 120.034 1.50 -CWK CAC CAB HAB 120.099 1.50 -CWK CAB CAC CAD 121.678 1.50 -CWK CAB CAC HAC 119.018 1.50 -CWK CAD CAC HAC 119.304 1.50 -CWK CAC CAD CAE 118.116 1.50 -CWK CAC CAD CAG 121.416 1.50 -CWK CAE CAD CAG 120.468 1.50 -CWK CAD CAE CAF 120.149 1.50 -CWK CAD CAE HAE 119.883 1.50 -CWK CAF CAE HAE 119.968 1.50 -CWK CL CAF CAA 118.903 1.50 -CWK CL CAF CAE 119.766 1.50 -CWK CAA CAF CAE 121.331 1.50 -CWK CAD CAG CAH 121.118 1.50 -CWK CAD CAG CAL 121.118 1.50 -CWK CAH CAG CAL 117.764 1.50 -CWK CAG CAH CAI 121.265 1.50 -CWK CAG CAH HAH 119.375 1.50 -CWK CAI CAH HAH 119.360 1.50 -CWK CAH CAI CAJ 119.849 1.50 -CWK CAH CAI HAI 119.770 1.50 -CWK CAJ CAI HAI 120.380 1.50 -CWK CAI CAJ CAK 120.007 1.50 -CWK CAI CAJ CAN 119.997 1.50 -CWK CAK CAJ CAN 119.997 1.50 -CWK CAJ CAK CAL 119.849 1.50 -CWK CAJ CAK HAK 120.380 1.50 -CWK CAL CAK HAK 119.770 1.50 -CWK CAG CAL CAK 121.265 1.50 -CWK CAG CAL HAL 119.375 1.50 -CWK CAK CAL HAL 119.360 1.50 -CWK CAJ CAN NAO 177.968 1.50 +CWK O1 C1 C2 107.095 1.68 +CWK O1 C1 O5 108.976 3.00 +CWK O1 C1 H1 110.021 1.50 +CWK C2 C1 O5 110.612 2.50 +CWK C2 C1 H1 110.448 3.00 +CWK O5 C1 H1 109.940 3.00 +CWK C1 O1 CAA 117.524 1.50 +CWK C1 C2 O2 109.246 3.00 +CWK C1 C2 C3 109.399 1.69 +CWK C1 C2 H2 109.224 1.56 +CWK O2 C2 C3 110.812 3.00 +CWK O2 C2 H2 108.790 1.81 +CWK C3 C2 H2 108.744 1.66 +CWK C2 O2 HO2 109.250 3.00 +CWK C2 C3 O3 109.589 3.00 +CWK C2 C3 C4 110.841 2.58 +CWK C2 C3 H3 108.640 1.50 +CWK O3 C3 C4 110.389 3.00 +CWK O3 C3 H3 108.720 1.50 +CWK C4 C3 H3 108.537 1.50 +CWK C3 O3 HO3 109.046 3.00 +CWK C3 C4 O4 110.004 3.00 +CWK C3 C4 C5 110.197 3.00 +CWK C3 C4 H4 109.132 1.52 +CWK O4 C4 C5 109.329 3.00 +CWK O4 C4 H4 109.149 2.76 +CWK C5 C4 H4 109.252 1.51 +CWK C4 O4 HO4 109.495 3.00 +CWK C4 C5 O5 109.344 2.89 +CWK C4 C5 C6 112.967 2.47 +CWK C4 C5 H5 108.992 1.59 +CWK O5 C5 C6 106.815 1.61 +CWK O5 C5 H5 109.163 1.50 +CWK C6 C5 H5 109.276 1.50 +CWK C1 O5 C5 111.948 1.58 +CWK C5 C6 O6 111.292 3.00 +CWK C5 C6 H61 109.349 1.50 +CWK C5 C6 H62 109.349 1.50 +CWK O6 C6 H61 109.225 1.50 +CWK O6 C6 H62 109.225 1.50 +CWK H61 C6 H62 108.216 1.55 +CWK C6 O6 HO6 109.424 3.00 +CWK O1 CAA CAB 124.923 1.50 +CWK O1 CAA CAF 116.298 1.50 +CWK CAB CAA CAF 118.779 1.50 +CWK CAA CAB CAC 119.794 1.50 +CWK CAA CAB HAB 119.962 1.50 +CWK CAC CAB HAB 120.244 1.50 +CWK CAB CAC CAD 121.644 1.50 +CWK CAB CAC HAC 119.047 1.50 +CWK CAD CAC HAC 119.308 1.50 +CWK CAC CAD CAE 118.416 1.50 +CWK CAC CAD CAG 121.266 1.50 +CWK CAE CAD CAG 120.317 1.50 +CWK CAD CAE CAF 120.129 1.50 +CWK CAD CAE HAE 119.986 1.50 +CWK CAF CAE HAE 119.886 1.50 +CWK CL CAF CAA 119.292 1.50 +CWK CL CAF CAE 119.470 1.50 +CWK CAA CAF CAE 121.238 1.50 +CWK CAD CAG CAH 121.079 1.50 +CWK CAD CAG CAL 121.079 1.50 +CWK CAH CAG CAL 117.843 1.50 +CWK CAG CAH CAI 121.252 1.50 +CWK CAG CAH HAH 119.386 1.50 +CWK CAI CAH HAH 119.363 1.50 +CWK CAH CAI CAJ 119.806 1.50 +CWK CAH CAI HAI 119.824 1.50 +CWK CAJ CAI HAI 120.370 1.50 +CWK CAI CAJ CAK 120.042 1.50 +CWK CAI CAJ CAN 119.979 1.50 +CWK CAK CAJ CAN 119.979 1.50 +CWK CAJ CAK CAL 119.806 1.50 +CWK CAJ CAK HAK 120.370 1.50 +CWK CAL CAK HAK 119.824 1.50 +CWK CAG CAL CAK 121.252 1.50 +CWK CAG CAL HAL 119.386 1.50 +CWK CAK CAL HAL 119.363 1.50 +CWK CAJ CAN NAO 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -219,92 +271,91 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CWK nu0 C5 O5 C1 C2 -62.500 10.0 3 -CWK nu1 O5 C1 C2 C3 56.427 10.0 3 -CWK nu2 C1 C2 C3 C4 -51.342 10.0 3 -CWK nu3 C2 C3 C4 C5 51.458 10.0 3 -CWK nu4 C3 C4 C5 O5 -56.669 10.0 3 -CWK nu5 C4 C5 O5 C1 62.452 10.0 3 -CWK const_sp2_sp2_1 CAF CAA CAB CAC 0.000 5.0 2 -CWK const_sp2_sp2_2 CAF CAA CAB HAB 180.000 5.0 2 -CWK const_sp2_sp2_3 O1 CAA CAB CAC 180.000 5.0 2 -CWK const_sp2_sp2_4 O1 CAA CAB HAB 0.000 5.0 2 -CWK const_sp2_sp2_5 CAA CAB CAC CAD 0.000 5.0 2 -CWK const_sp2_sp2_6 CAA CAB CAC HAC 180.000 5.0 2 -CWK const_sp2_sp2_7 HAB CAB CAC CAD 180.000 5.0 2 -CWK const_sp2_sp2_8 HAB CAB CAC HAC 0.000 5.0 2 -CWK const_sp2_sp2_9 CAB CAC CAD CAE 0.000 5.0 2 -CWK const_10 CAB CAC CAD CAG 180.000 10.0 2 -CWK const_11 HAC CAC CAD CAE 180.000 10.0 2 -CWK const_12 HAC CAC CAD CAG 0.000 10.0 2 -CWK const_13 CAC CAD CAE CAF 0.000 10.0 2 -CWK const_14 CAC CAD CAE HAE 180.000 10.0 2 -CWK const_15 CAG CAD CAE CAF 180.000 10.0 2 -CWK const_16 CAG CAD CAE HAE 0.000 10.0 2 -CWK const_17 CAD CAE CAF CAA 0.000 10.0 2 -CWK const_18 CAD CAE CAF CL 180.000 10.0 2 -CWK const_19 HAE CAE CAF CAA 180.000 10.0 2 -CWK const_20 HAE CAE CAF CL 0.000 10.0 2 -CWK const_21 CAL CAG CAH CAI 0.000 10.0 2 -CWK const_22 CAL CAG CAH HAH 180.000 10.0 2 -CWK const_23 CAD CAG CAH CAI 180.000 10.0 2 -CWK const_24 CAD CAG CAH HAH 0.000 10.0 2 -CWK const_25 CAG CAH CAI CAJ 0.000 10.0 2 -CWK const_26 CAG CAH CAI HAI 180.000 10.0 2 -CWK const_27 HAH CAH CAI CAJ 180.000 10.0 2 -CWK const_28 HAH CAH CAI HAI 0.000 10.0 2 -CWK const_29 CAH CAI CAJ CAK 0.000 10.0 2 -CWK const_30 CAH CAI CAJ CAN 180.000 10.0 2 -CWK const_31 HAI CAI CAJ CAK 180.000 10.0 2 -CWK const_32 HAI CAI CAJ CAN 0.000 10.0 2 -CWK const_33 CAI CAJ CAK CAL 0.000 10.0 2 -CWK const_34 CAI CAJ CAK HAK 180.000 10.0 2 -CWK const_35 CAN CAJ CAK CAL 180.000 10.0 2 -CWK const_36 CAN CAJ CAK HAK 0.000 10.0 2 -CWK const_37 CAJ CAK CAL CAG 0.000 10.0 2 -CWK const_38 CAJ CAK CAL HAL 180.000 10.0 2 -CWK const_39 HAK CAK CAL CAG 180.000 10.0 2 -CWK const_40 HAK CAK CAL HAL 0.000 10.0 2 -CWK sp3_sp3_40 C2 C1 O1 CAA 180.000 10.0 3 -CWK sp3_sp3_41 O5 C1 O1 CAA -60.000 10.0 3 -CWK sp3_sp3_42 H1 C1 O1 CAA 60.000 10.0 3 -CWK sp2_sp2_1 CAB CAA O1 C1 180.000 5.0 2 -CWK sp2_sp2_2 CAF CAA O1 C1 0.000 5.0 2 -CWK sp3_sp3_46 C1 C2 O2 HO2 180.000 10.0 3 -CWK sp3_sp3_47 C3 C2 O2 HO2 60.000 10.0 3 -CWK sp3_sp3_48 H2 C2 O2 HO2 -60.000 10.0 3 -CWK sp3_sp3_49 C2 C3 O3 HO3 180.000 10.0 3 -CWK sp3_sp3_50 C4 C3 O3 HO3 60.000 10.0 3 -CWK sp3_sp3_51 H3 C3 O3 HO3 -60.000 10.0 3 -CWK sp3_sp3_52 C3 C4 O4 HO4 180.000 10.0 3 -CWK sp3_sp3_53 C5 C4 O4 HO4 60.000 10.0 3 -CWK sp3_sp3_54 H4 C4 O4 HO4 -60.000 10.0 3 -CWK sp3_sp3_55 C4 C5 C6 O6 180.000 10.0 3 -CWK sp3_sp3_56 C4 C5 C6 H61 -60.000 10.0 3 -CWK sp3_sp3_57 C4 C5 C6 H62 60.000 10.0 3 -CWK sp3_sp3_58 O5 C5 C6 O6 60.000 10.0 3 -CWK sp3_sp3_59 O5 C5 C6 H61 180.000 10.0 3 -CWK sp3_sp3_60 O5 C5 C6 H62 -60.000 10.0 3 -CWK sp3_sp3_61 H5 C5 C6 O6 -60.000 10.0 3 -CWK sp3_sp3_62 H5 C5 C6 H61 60.000 10.0 3 -CWK sp3_sp3_63 H5 C5 C6 H62 180.000 10.0 3 -CWK sp3_sp3_64 C5 C6 O6 HO6 180.000 10.0 3 -CWK sp3_sp3_65 H61 C6 O6 HO6 60.000 10.0 3 -CWK sp3_sp3_66 H62 C6 O6 HO6 -60.000 10.0 3 -CWK const_41 CAB CAA CAF CAE 0.000 10.0 2 -CWK const_42 CAB CAA CAF CL 180.000 10.0 2 -CWK const_43 O1 CAA CAF CAE 180.000 10.0 2 -CWK const_44 O1 CAA CAF CL 0.000 10.0 2 -CWK sp2_sp2_3 CAC CAD CAG CAH 180.000 5.0 2 -CWK sp2_sp2_4 CAC CAD CAG CAL 0.000 5.0 2 -CWK sp2_sp2_5 CAE CAD CAG CAH 0.000 5.0 2 -CWK sp2_sp2_6 CAE CAD CAG CAL 180.000 5.0 2 -CWK const_45 CAH CAG CAL CAK 0.000 10.0 2 -CWK const_46 CAH CAG CAL HAL 180.000 10.0 2 -CWK const_47 CAD CAG CAL CAK 180.000 10.0 2 -CWK const_48 CAD CAG CAL HAL 0.000 10.0 2 -CWK other_tor_1 NAO CAN CAJ CAI 90.000 10.0 1 -CWK other_tor_2 NAO CAN CAJ CAK -90.000 10.0 1 +CWK nu0 C5 O5 C1 C2 -62.508 10.0 3 +CWK nu1 O5 C1 C2 C3 56.433 10.0 3 +CWK nu2 C1 C2 C3 C4 -51.334 10.0 3 +CWK nu3 C2 C3 C4 C5 51.456 10.0 3 +CWK nu4 C3 C4 C5 O5 -56.669 10.0 3 +CWK nu5 C4 C5 O5 C1 62.451 10.0 3 +CWK const_0 CAF CAA CAB CAC 0.000 0.0 1 +CWK const_1 CAF CAA CAB HAB 180.000 0.0 1 +CWK const_2 O1 CAA CAB CAC 180.000 0.0 1 +CWK const_3 O1 CAA CAB HAB 0.000 0.0 1 +CWK const_4 CAA CAB CAC CAD 0.000 0.0 1 +CWK const_5 CAA CAB CAC HAC 180.000 0.0 1 +CWK const_6 HAB CAB CAC CAD 180.000 0.0 1 +CWK const_7 HAB CAB CAC HAC 0.000 0.0 1 +CWK const_8 CAB CAC CAD CAE 0.000 0.0 1 +CWK const_9 CAB CAC CAD CAG 180.000 0.0 1 +CWK const_10 HAC CAC CAD CAE 180.000 0.0 1 +CWK const_11 HAC CAC CAD CAG 0.000 0.0 1 +CWK const_12 CAC CAD CAE CAF 0.000 0.0 1 +CWK const_13 CAC CAD CAE HAE 180.000 0.0 1 +CWK const_14 CAG CAD CAE CAF 180.000 0.0 1 +CWK const_15 CAG CAD CAE HAE 0.000 0.0 1 +CWK const_16 CAD CAE CAF CAA 0.000 0.0 1 +CWK const_17 CAD CAE CAF CL 180.000 0.0 1 +CWK const_18 HAE CAE CAF CAA 180.000 0.0 1 +CWK const_19 HAE CAE CAF CL 0.000 0.0 1 +CWK const_20 CAL CAG CAH CAI 0.000 0.0 1 +CWK const_21 CAL CAG CAH HAH 180.000 0.0 1 +CWK const_22 CAD CAG CAH CAI 180.000 0.0 1 +CWK const_23 CAD CAG CAH HAH 0.000 0.0 1 +CWK const_24 CAG CAH CAI CAJ 0.000 0.0 1 +CWK const_25 CAG CAH CAI HAI 180.000 0.0 1 +CWK const_26 HAH CAH CAI CAJ 180.000 0.0 1 +CWK const_27 HAH CAH CAI HAI 0.000 0.0 1 +CWK const_28 CAH CAI CAJ CAK 0.000 0.0 1 +CWK const_29 CAH CAI CAJ CAN 180.000 0.0 1 +CWK const_30 HAI CAI CAJ CAK 180.000 0.0 1 +CWK const_31 HAI CAI CAJ CAN 0.000 0.0 1 +CWK const_32 CAI CAJ CAK CAL 0.000 0.0 1 +CWK const_33 CAI CAJ CAK HAK 180.000 0.0 1 +CWK const_34 CAN CAJ CAK CAL 180.000 0.0 1 +CWK const_35 CAN CAJ CAK HAK 0.000 0.0 1 +CWK const_36 CAJ CAK CAL CAG 0.000 0.0 1 +CWK const_37 CAJ CAK CAL HAL 180.000 0.0 1 +CWK const_38 HAK CAK CAL CAG 180.000 0.0 1 +CWK const_39 HAK CAK CAL HAL 0.000 0.0 1 +CWK sp2_sp3_1 C2 C1 O1 CAA 180.000 20.0 3 +CWK sp2_sp3_2 O5 C1 O1 CAA -60.000 20.0 3 +CWK sp2_sp3_3 H1 C1 O1 CAA 60.000 20.0 3 +CWK sp2_sp2_1 CAB CAA O1 C1 180.000 5.0 2 +CWK sp2_sp2_2 CAF CAA O1 C1 0.000 5.0 2 +CWK sp3_sp3_1 C1 C2 O2 HO2 180.000 10.0 3 +CWK sp3_sp3_2 C3 C2 O2 HO2 60.000 10.0 3 +CWK sp3_sp3_3 H2 C2 O2 HO2 -60.000 10.0 3 +CWK sp3_sp3_4 C2 C3 O3 HO3 180.000 10.0 3 +CWK sp3_sp3_5 C4 C3 O3 HO3 60.000 10.0 3 +CWK sp3_sp3_6 H3 C3 O3 HO3 -60.000 10.0 3 +CWK sp3_sp3_7 C3 C4 O4 HO4 180.000 10.0 3 +CWK sp3_sp3_8 C5 C4 O4 HO4 60.000 10.0 3 +CWK sp3_sp3_9 H4 C4 O4 HO4 -60.000 10.0 3 +CWK sp3_sp3_10 C4 C5 C6 O6 180.000 10.0 3 +CWK sp3_sp3_11 C4 C5 C6 H61 -60.000 10.0 3 +CWK sp3_sp3_12 C4 C5 C6 H62 60.000 10.0 3 +CWK sp3_sp3_13 O5 C5 C6 O6 60.000 10.0 3 +CWK sp3_sp3_14 O5 C5 C6 H61 180.000 10.0 3 +CWK sp3_sp3_15 O5 C5 C6 H62 -60.000 10.0 3 +CWK sp3_sp3_16 H5 C5 C6 O6 -60.000 10.0 3 +CWK sp3_sp3_17 H5 C5 C6 H61 60.000 10.0 3 +CWK sp3_sp3_18 H5 C5 C6 H62 180.000 10.0 3 +CWK sp3_sp3_19 C5 C6 O6 HO6 180.000 10.0 3 +CWK sp3_sp3_20 H61 C6 O6 HO6 60.000 10.0 3 +CWK sp3_sp3_21 H62 C6 O6 HO6 -60.000 10.0 3 +CWK const_40 CAB CAA CAF CAE 0.000 0.0 1 +CWK const_41 CAB CAA CAF CL 180.000 0.0 1 +CWK const_42 O1 CAA CAF CAE 180.000 0.0 1 +CWK const_43 O1 CAA CAF CL 0.000 0.0 1 +CWK sp2_sp2_3 CAC CAD CAG CAH 180.000 5.0 2 +CWK sp2_sp2_4 CAC CAD CAG CAL 0.000 5.0 2 +CWK sp2_sp2_5 CAE CAD CAG CAH 0.000 5.0 2 +CWK sp2_sp2_6 CAE CAD CAG CAL 180.000 5.0 2 +CWK const_44 CAH CAG CAL CAK 0.000 0.0 1 +CWK const_45 CAH CAG CAL HAL 180.000 0.0 1 +CWK const_46 CAD CAG CAL CAK 180.000 0.0 1 +CWK const_47 CAD CAG CAL HAL 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -313,59 +364,86 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CWK chir_1 C1 O1 O5 C2 negative -CWK chir_2 C2 O2 C1 C3 positive -CWK chir_3 C3 O3 C2 C4 positive -CWK chir_4 C4 O4 C5 C3 positive -CWK chir_5 C5 O5 C4 C6 negative +CWK chir_1 C1 O1 O5 C2 negative +CWK chir_2 C2 O2 C1 C3 positive +CWK chir_3 C3 O3 C2 C4 positive +CWK chir_4 C4 O4 C5 C3 positive +CWK chir_5 C5 O5 C4 C6 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CWK plan-1 CAA 0.020 -CWK plan-1 CAB 0.020 -CWK plan-1 CAC 0.020 -CWK plan-1 CAD 0.020 -CWK plan-1 CAE 0.020 -CWK plan-1 CAF 0.020 -CWK plan-1 CAG 0.020 -CWK plan-1 CL 0.020 -CWK plan-1 HAB 0.020 -CWK plan-1 HAC 0.020 -CWK plan-1 HAE 0.020 -CWK plan-1 O1 0.020 -CWK plan-2 CAD 0.020 -CWK plan-2 CAG 0.020 -CWK plan-2 CAH 0.020 -CWK plan-2 CAI 0.020 -CWK plan-2 CAJ 0.020 -CWK plan-2 CAK 0.020 -CWK plan-2 CAL 0.020 -CWK plan-2 CAN 0.020 -CWK plan-2 HAH 0.020 -CWK plan-2 HAI 0.020 -CWK plan-2 HAK 0.020 -CWK plan-2 HAL 0.020 +CWK plan-1 CAA 0.020 +CWK plan-1 CAB 0.020 +CWK plan-1 CAC 0.020 +CWK plan-1 CAD 0.020 +CWK plan-1 CAE 0.020 +CWK plan-1 CAF 0.020 +CWK plan-1 CAG 0.020 +CWK plan-1 CL 0.020 +CWK plan-1 HAB 0.020 +CWK plan-1 HAC 0.020 +CWK plan-1 HAE 0.020 +CWK plan-1 O1 0.020 +CWK plan-2 CAD 0.020 +CWK plan-2 CAG 0.020 +CWK plan-2 CAH 0.020 +CWK plan-2 CAI 0.020 +CWK plan-2 CAJ 0.020 +CWK plan-2 CAK 0.020 +CWK plan-2 CAL 0.020 +CWK plan-2 CAN 0.020 +CWK plan-2 HAH 0.020 +CWK plan-2 HAI 0.020 +CWK plan-2 HAK 0.020 +CWK plan-2 HAL 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CWK ring-1 C1 NO +CWK ring-1 C2 NO +CWK ring-1 C3 NO +CWK ring-1 C4 NO +CWK ring-1 C5 NO +CWK ring-1 O5 NO +CWK ring-2 CAA YES +CWK ring-2 CAB YES +CWK ring-2 CAC YES +CWK ring-2 CAD YES +CWK ring-2 CAE YES +CWK ring-2 CAF YES +CWK ring-3 CAG YES +CWK ring-3 CAH YES +CWK ring-3 CAI YES +CWK ring-3 CAJ YES +CWK ring-3 CAK YES +CWK ring-3 CAL YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -CWK SMILES ACDLabs 12.01 N#Cc1ccc(cc1)c3ccc(OC2OC(C(O)C(O)C2O)CO)c(Cl)c3 -CWK InChI InChI 1.03 InChI=1S/C19H18ClNO6/c20-13-7-12(11-3-1-10(8-21)2-4-11)5-6-14(13)26-19-18(25)17(24)16(23)15(9-22)27-19/h1-7,15-19,22-25H,9H2/t15-,16-,17+,18+,19+/m1/s1 -CWK InChIKey InChI 1.03 NJQGFQIHQPLUNX-GFEQUFNTSA-N -CWK SMILES_CANONICAL CACTVS 3.385 OC[C@H]1O[C@H](Oc2ccc(cc2Cl)c3ccc(cc3)C#N)[C@@H](O)[C@@H](O)[C@@H]1O -CWK SMILES CACTVS 3.385 OC[CH]1O[CH](Oc2ccc(cc2Cl)c3ccc(cc3)C#N)[CH](O)[CH](O)[CH]1O -CWK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(ccc1C#N)c2ccc(c(c2)Cl)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O -CWK SMILES "OpenEye OEToolkits" 1.7.6 c1cc(ccc1C#N)c2ccc(c(c2)Cl)OC3C(C(C(C(O3)CO)O)O)O +CWK SMILES ACDLabs 12.01 "N#Cc1ccc(cc1)c3ccc(OC2OC(C(O)C(O)C2O)CO)c(Cl)c3" +CWK InChI InChI 1.03 "InChI=1S/C19H18ClNO6/c20-13-7-12(11-3-1-10(8-21)2-4-11)5-6-14(13)26-19-18(25)17(24)16(23)15(9-22)27-19/h1-7,15-19,22-25H,9H2/t15-,16-,17+,18+,19+/m1/s1" +CWK InChIKey InChI 1.03 NJQGFQIHQPLUNX-GFEQUFNTSA-N +CWK SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H](Oc2ccc(cc2Cl)c3ccc(cc3)C#N)[C@@H](O)[C@@H](O)[C@@H]1O" +CWK SMILES CACTVS 3.385 "OC[CH]1O[CH](Oc2ccc(cc2Cl)c3ccc(cc3)C#N)[CH](O)[CH](O)[CH]1O" +CWK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C#N)c2ccc(c(c2)Cl)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O" +CWK SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C#N)c2ccc(c(c2)Cl)OC3C(C(C(C(O3)CO)O)O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CWK acedrg 243 "dictionary generator" -CWK acedrg_database 11 "data source" -CWK rdkit 2017.03.2 "Chemoinformatics tool" -CWK refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CWK acedrg 326 "dictionary generator" +CWK acedrg_database 12 "data source" +CWK rdkit 2023.03.3 "Chemoinformatics tool" +CWK servalcat 0.4.120 'optimization tool' diff --git a/c/CXD.cif b/c/CXD.cif index 42351822b..b2cea73c2 100644 --- a/c/CXD.cif +++ b/c/CXD.cif @@ -7,107 +7,151 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CXD CXD 4-chloranyl-N-[[4-chloranyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-1H-imidazole-5-carboxamide NON-POLYMER 38 28 . +CXD CXD "4-chloranyl-N-[[4-chloranyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-1H-imidazole-5-carboxamide" NON-POLYMER 38 28 . data_comp_CXD loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CXD F01 F F 0 -7.807 65.423 17.605 -CXD C02 C CR6 0 -8.688 65.101 16.636 -CXD C03 C CR6 0 -8.209 64.702 15.389 -CXD C04 C CH2 0 -6.727 64.639 15.105 -CXD N05 N NH1 0 -6.107 65.960 15.120 -CXD C06 C C 0 -6.325 66.866 14.156 -CXD O07 O O 0 -6.916 66.597 13.109 -CXD C08 C CR5 0 -5.901 68.244 14.427 -CXD N09 N NR5 0 -5.463 69.104 13.450 -CXD C10 C CR15 0 -5.171 70.271 14.039 -CXD N11 N NRD5 0 -5.401 70.216 15.341 -CXD C12 C CR5 0 -5.853 68.984 15.592 -CXD CL1 CL CL 0 -6.278 68.477 17.177 -CXD C14 C CR16 0 -9.138 64.377 14.396 -CXD C15 C CR16 0 -10.505 64.437 14.643 -CXD C16 C CR6 0 -10.947 64.829 15.893 -CXD CL2 CL CL 0 -12.647 64.910 16.223 -CXD C18 C CR6 0 -10.048 65.157 16.894 -CXD O19 O O2 0 -10.532 65.553 18.141 -CXD C20 C CR6 0 -10.180 64.978 19.362 -CXD C21 C CR16 0 -9.732 63.677 19.506 -CXD C22 C CR6 0 -9.400 63.200 20.764 -CXD CL3 CL CL 0 -8.838 61.561 20.929 -CXD C24 C CR16 0 -9.510 64.005 21.884 -CXD C25 C CR6 0 -9.961 65.317 21.746 -CXD C28 C CR16 0 -10.294 65.798 20.478 -CXD C26 C CSP 0 -10.085 66.175 22.897 -CXD N27 N NSP 0 -10.185 66.826 23.839 -CXD H041 H H 0 -6.579 64.221 14.231 -CXD H042 H H 0 -6.296 64.078 15.783 -CXD H05 H H 0 -5.567 66.151 15.777 -CXD H09 H H 0 -5.384 68.914 12.579 -CXD H10 H H 0 -4.844 71.030 13.582 -CXD H14 H H 0 -8.837 64.109 13.543 -CXD H15 H H 0 -11.124 64.213 13.972 -CXD H21 H H 0 -9.650 63.114 18.749 -CXD H24 H H 0 -9.283 63.667 22.729 -CXD H28 H H 0 -10.599 66.682 20.377 +CXD F01 F01 F F 0 -7.752 65.041 17.568 +CXD C02 C02 C CR6 0 -8.687 64.959 16.593 +CXD C03 C03 C CR6 0 -8.261 64.792 15.277 +CXD C04 C04 C CH2 0 -6.790 64.668 14.962 +CXD N05 N05 N NH1 0 -6.117 65.961 15.052 +CXD C06 C06 C C 0 -6.117 66.868 14.060 +CXD O07 O07 O O 0 -6.546 66.632 12.927 +CXD C08 C08 C CR5 0 -5.653 68.227 14.377 +CXD N09 N09 N NH1 0 -5.537 69.210 13.420 +CXD C10 C10 C CR15 0 -5.107 70.326 14.027 +CXD N11 N11 N N20 0 -4.944 70.138 15.330 +CXD C12 C12 C CR5 0 -5.281 68.861 15.551 +CXD CL1 CL1 CL CL 0 -5.217 68.179 17.124 +CXD C14 C14 C CR16 0 -9.222 64.744 14.275 +CXD C15 C15 C CR16 0 -10.569 64.866 14.565 +CXD C16 C16 C CR6 0 -10.966 65.046 15.867 +CXD CL2 CL2 CL CL 0 -12.643 65.199 16.237 +CXD C18 C18 C CR6 0 -10.042 65.128 16.896 +CXD O19 O19 O O 0 -10.611 65.282 18.169 +CXD C20 C20 C CR6 0 -10.224 64.822 19.434 +CXD C21 C21 C CR16 0 -9.436 63.699 19.644 +CXD C22 C22 C CR6 0 -9.103 63.342 20.931 +CXD CL3 CL3 CL CL 0 -8.134 61.917 21.180 +CXD C24 C24 C CR16 0 -9.509 64.082 22.022 +CXD C25 C25 C CR6 0 -10.283 65.219 21.814 +CXD C28 C28 C CR16 0 -10.632 65.586 20.516 +CXD C26 C26 C CSP 0 -10.723 66.014 22.932 +CXD N27 N27 N NSP 0 -11.069 66.646 23.818 +CXD H041 H041 H H 0 -6.678 64.298 14.060 +CXD H042 H042 H H 0 -6.378 64.045 15.598 +CXD H05 H05 H H 0 -5.680 66.142 15.787 +CXD H09 H09 H H 0 -5.708 69.111 12.557 +CXD H10 H10 H H 0 -4.943 71.142 13.578 +CXD H14 H14 H H 0 -8.953 64.621 13.379 +CXD H15 H15 H H 0 -11.208 64.828 13.879 +CXD H21 H21 H H 0 -9.152 63.174 18.918 +CXD H24 H24 H H 0 -9.263 63.817 22.889 +CXD H28 H28 H H 0 -11.157 66.357 20.372 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CXD F01 F(C[6a]C[6a]2) +CXD C02 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(F){1|Cl<1>,1|C<3>,1|H<1>} +CXD C03 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CHHN){1|C<3>,1|H<1>,1|O<2>} +CXD C04 C(C[6a]C[6a]2)(NCH)(H)2 +CXD N05 N(CC[6a]HH)(CC[5a]O)(H) +CXD C06 C(C[5a]C[5a]N[5a])(NCH)(O) +CXD O07 O(CC[5a]N) +CXD C08 C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]H)(CNO){1|H<1>} +CXD N09 N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|Cl<1>} +CXD C10 C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|Cl<1>,1|C<3>} +CXD N11 N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]H){1|C<3>,1|H<1>} +CXD C12 C[5a](C[5a]N[5a]C)(N[5a]C[5a])(Cl){2|H<1>} +CXD CL1 Cl(C[5a]C[5a]N[5a]) +CXD C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|F<1>} +CXD C15 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|O<2>} +CXD C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(Cl){1|C<3>,1|F<1>,1|H<1>} +CXD CL2 Cl(C[6a]C[6a]2) +CXD C18 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]F)(OC[6a]){1|C<3>,1|C<4>,1|H<1>} +CXD O19 O(C[6a]C[6a]2)2 +CXD C20 C[6a](C[6a]C[6a]H)2(OC[6a]){1|Cl<1>,1|C<2>,1|C<3>} +CXD C21 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +CXD C22 C[6a](C[6a]C[6a]H)2(Cl){1|C<2>,1|C<3>,1|O<2>} +CXD CL3 Cl(C[6a]C[6a]2) +CXD C24 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,2|H<1>} +CXD C25 C[6a](C[6a]C[6a]H)2(CN){1|Cl<1>,1|C<3>,1|O<2>} +CXD C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +CXD C26 C(C[6a]C[6a]2)(N) +CXD N27 N(CC[6a]) +CXD H041 H(CC[6a]HN) +CXD H042 H(CC[6a]HN) +CXD H05 H(NCC) +CXD H09 H(N[5a]C[5a]2) +CXD H10 H(C[5a]N[5a]2) +CXD H14 H(C[6a]C[6a]2) +CXD H15 H(C[6a]C[6a]2) +CXD H21 H(C[6a]C[6a]2) +CXD H24 H(C[6a]C[6a]2) +CXD H28 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CXD F01 C02 SINGLE n 1.348 0.0100 1.348 0.0100 -CXD C02 C03 DOUBLE y 1.385 0.0121 1.385 0.0121 -CXD C02 C18 SINGLE y 1.378 0.0100 1.378 0.0100 -CXD C03 C04 SINGLE n 1.510 0.0100 1.510 0.0100 -CXD C03 C14 SINGLE y 1.391 0.0116 1.391 0.0116 -CXD C04 N05 SINGLE n 1.458 0.0100 1.458 0.0100 -CXD N05 C06 SINGLE n 1.336 0.0100 1.336 0.0100 -CXD C06 O07 DOUBLE n 1.231 0.0100 1.231 0.0100 -CXD C06 C08 SINGLE n 1.466 0.0100 1.466 0.0100 -CXD C08 N09 SINGLE y 1.375 0.0100 1.375 0.0100 -CXD C08 C12 DOUBLE y 1.389 0.0200 1.389 0.0200 -CXD N09 C10 SINGLE y 1.337 0.0108 1.337 0.0108 -CXD C10 N11 DOUBLE y 1.319 0.0141 1.319 0.0141 -CXD N11 C12 SINGLE y 1.338 0.0200 1.338 0.0200 -CXD C12 CL1 SINGLE n 1.717 0.0100 1.717 0.0100 -CXD C14 C15 DOUBLE y 1.380 0.0199 1.380 0.0199 -CXD C15 C16 SINGLE y 1.379 0.0134 1.379 0.0134 -CXD C16 CL2 SINGLE n 1.733 0.0100 1.733 0.0100 -CXD C16 C18 DOUBLE y 1.381 0.0100 1.381 0.0100 -CXD C18 O19 SINGLE n 1.388 0.0129 1.388 0.0129 -CXD O19 C20 SINGLE n 1.390 0.0110 1.390 0.0110 -CXD C20 C21 DOUBLE y 1.377 0.0108 1.377 0.0108 -CXD C20 C28 SINGLE y 1.385 0.0100 1.385 0.0100 -CXD C21 C22 SINGLE y 1.381 0.0107 1.381 0.0107 -CXD C22 CL3 SINGLE n 1.741 0.0100 1.741 0.0100 -CXD C22 C24 DOUBLE y 1.380 0.0117 1.380 0.0117 -CXD C24 C25 SINGLE y 1.391 0.0100 1.391 0.0100 -CXD C25 C28 DOUBLE y 1.393 0.0100 1.393 0.0100 -CXD C25 C26 SINGLE n 1.441 0.0104 1.441 0.0104 -CXD C26 N27 TRIPLE n 1.149 0.0200 1.149 0.0200 -CXD C04 H041 SINGLE n 1.089 0.0100 0.980 0.0169 -CXD C04 H042 SINGLE n 1.089 0.0100 0.980 0.0169 -CXD N05 H05 SINGLE n 1.016 0.0100 0.871 0.0122 -CXD N09 H09 SINGLE n 1.016 0.0100 0.895 0.0200 -CXD C10 H10 SINGLE n 1.082 0.0130 0.945 0.0200 -CXD C14 H14 SINGLE n 1.082 0.0130 0.943 0.0173 -CXD C15 H15 SINGLE n 1.082 0.0130 0.939 0.0200 -CXD C21 H21 SINGLE n 1.082 0.0130 0.947 0.0100 -CXD C24 H24 SINGLE n 1.082 0.0130 0.938 0.0130 -CXD C28 H28 SINGLE n 1.082 0.0130 0.940 0.0117 +CXD F01 C02 SINGLE n 1.353 0.0100 1.353 0.0100 +CXD C02 C03 DOUBLE y 1.390 0.0130 1.390 0.0130 +CXD C02 C18 SINGLE y 1.391 0.0151 1.391 0.0151 +CXD C03 C04 SINGLE n 1.508 0.0100 1.508 0.0100 +CXD C03 C14 SINGLE y 1.387 0.0126 1.387 0.0126 +CXD C04 N05 SINGLE n 1.457 0.0100 1.457 0.0100 +CXD N05 C06 SINGLE n 1.337 0.0100 1.337 0.0100 +CXD C06 O07 DOUBLE n 1.232 0.0107 1.232 0.0107 +CXD C06 C08 SINGLE n 1.466 0.0104 1.466 0.0104 +CXD C08 N09 SINGLE y 1.377 0.0119 1.377 0.0119 +CXD C08 C12 DOUBLE y 1.384 0.0200 1.384 0.0200 +CXD N09 C10 SINGLE y 1.341 0.0103 1.341 0.0103 +CXD C10 N11 DOUBLE y 1.322 0.0200 1.322 0.0200 +CXD N11 C12 SINGLE y 1.338 0.0200 1.338 0.0200 +CXD C12 CL1 SINGLE n 1.716 0.0100 1.716 0.0100 +CXD C14 C15 DOUBLE y 1.383 0.0100 1.383 0.0100 +CXD C15 C16 SINGLE y 1.375 0.0120 1.375 0.0120 +CXD C16 CL2 SINGLE n 1.724 0.0100 1.724 0.0100 +CXD C16 C18 DOUBLE y 1.387 0.0100 1.387 0.0100 +CXD C18 O19 SINGLE n 1.390 0.0161 1.390 0.0161 +CXD O19 C20 SINGLE n 1.391 0.0148 1.391 0.0148 +CXD C20 C21 DOUBLE y 1.386 0.0100 1.386 0.0100 +CXD C20 C28 SINGLE y 1.384 0.0100 1.384 0.0100 +CXD C21 C22 SINGLE y 1.379 0.0100 1.379 0.0100 +CXD C22 CL3 SINGLE n 1.741 0.0122 1.741 0.0122 +CXD C22 C24 DOUBLE y 1.380 0.0100 1.380 0.0100 +CXD C24 C25 SINGLE y 1.391 0.0100 1.391 0.0100 +CXD C25 C28 DOUBLE y 1.391 0.0115 1.391 0.0115 +CXD C25 C26 SINGLE n 1.441 0.0105 1.441 0.0105 +CXD C26 N27 TRIPLE n 1.143 0.0104 1.143 0.0104 +CXD C04 H041 SINGLE n 1.092 0.0100 0.981 0.0141 +CXD C04 H042 SINGLE n 1.092 0.0100 0.981 0.0141 +CXD N05 H05 SINGLE n 1.013 0.0120 0.874 0.0194 +CXD N09 H09 SINGLE n 1.013 0.0120 0.885 0.0200 +CXD C10 H10 SINGLE n 1.085 0.0150 0.945 0.0200 +CXD C14 H14 SINGLE n 1.085 0.0150 0.944 0.0143 +CXD C15 H15 SINGLE n 1.085 0.0150 0.938 0.0200 +CXD C21 H21 SINGLE n 1.085 0.0150 0.940 0.0142 +CXD C24 H24 SINGLE n 1.085 0.0150 0.940 0.0158 +CXD C28 H28 SINGLE n 1.085 0.0150 0.944 0.0200 loop_ _chem_comp_angle.comp_id @@ -116,69 +160,69 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CXD F01 C02 C03 119.906 1.50 -CXD F01 C02 C18 119.710 1.50 -CXD C03 C02 C18 120.385 1.50 -CXD C02 C03 C04 121.821 1.50 -CXD C02 C03 C14 117.509 1.50 -CXD C04 C03 C14 120.670 1.50 -CXD C03 C04 N05 112.746 1.93 -CXD C03 C04 H041 109.005 1.50 -CXD C03 C04 H042 109.005 1.50 -CXD N05 C04 H041 108.967 1.50 -CXD N05 C04 H042 108.967 1.50 -CXD H041 C04 H042 107.860 1.50 -CXD C04 N05 C06 121.706 1.50 -CXD C04 N05 H05 118.721 1.76 -CXD C06 N05 H05 119.572 1.52 -CXD N05 C06 O07 122.461 1.50 -CXD N05 C06 C08 116.721 1.50 -CXD O07 C06 C08 120.817 1.50 -CXD C06 C08 N09 122.989 2.56 -CXD C06 C08 C12 131.237 3.00 -CXD N09 C08 C12 105.774 1.61 -CXD C08 N09 C10 107.405 1.50 -CXD C08 N09 H09 126.031 2.32 -CXD C10 N09 H09 126.564 2.69 -CXD N09 C10 N11 110.234 1.50 -CXD N09 C10 H10 124.592 1.50 -CXD N11 C10 H10 125.173 1.50 -CXD C10 N11 C12 105.791 1.50 -CXD C08 C12 N11 110.795 1.50 -CXD C08 C12 CL1 127.528 1.50 -CXD N11 C12 CL1 121.677 1.50 -CXD C03 C14 C15 120.969 1.50 -CXD C03 C14 H14 119.764 1.50 -CXD C15 C14 H14 119.267 1.50 -CXD C14 C15 C16 119.557 1.50 -CXD C14 C15 H15 120.471 1.50 -CXD C16 C15 H15 119.982 1.50 -CXD C15 C16 CL2 119.851 1.50 -CXD C15 C16 C18 121.530 1.50 -CXD CL2 C16 C18 118.619 1.50 -CXD C02 C18 C16 120.041 1.50 -CXD C02 C18 O19 120.270 1.75 -CXD C16 C18 O19 119.689 2.01 -CXD C18 O19 C20 118.469 2.57 -CXD O19 C20 C21 120.425 3.00 -CXD O19 C20 C28 119.360 3.00 -CXD C21 C20 C28 120.215 1.50 -CXD C20 C21 C22 119.681 1.50 -CXD C20 C21 H21 119.975 1.50 -CXD C22 C21 H21 120.344 1.50 -CXD C21 C22 CL3 119.177 1.50 -CXD C21 C22 C24 121.078 1.50 -CXD CL3 C22 C24 119.745 1.50 -CXD C22 C24 C25 119.541 1.50 -CXD C22 C24 H24 120.009 1.50 -CXD C25 C24 H24 120.450 1.50 -CXD C24 C25 C28 119.359 1.50 -CXD C24 C25 C26 120.652 1.50 -CXD C28 C25 C26 119.989 1.50 -CXD C20 C28 C25 120.125 1.50 -CXD C20 C28 H28 119.808 1.50 -CXD C25 C28 H28 120.067 1.50 -CXD C25 C26 N27 177.968 1.50 +CXD F01 C02 C03 120.045 2.30 +CXD F01 C02 C18 119.518 1.50 +CXD C03 C02 C18 120.437 1.50 +CXD C02 C03 C04 121.822 2.53 +CXD C02 C03 C14 117.555 1.50 +CXD C04 C03 C14 120.623 3.00 +CXD C03 C04 N05 112.895 3.00 +CXD C03 C04 H041 108.689 1.50 +CXD C03 C04 H042 108.689 1.50 +CXD N05 C04 H041 108.962 1.50 +CXD N05 C04 H042 108.962 1.50 +CXD H041 C04 H042 107.905 1.50 +CXD C04 N05 C06 122.269 1.50 +CXD C04 N05 H05 118.831 1.50 +CXD C06 N05 H05 118.899 2.25 +CXD N05 C06 O07 122.520 1.50 +CXD N05 C06 C08 116.525 1.96 +CXD O07 C06 C08 120.956 2.26 +CXD C06 C08 N09 123.201 3.00 +CXD C06 C08 C12 131.840 3.00 +CXD N09 C08 C12 104.959 1.50 +CXD C08 N09 C10 107.925 1.50 +CXD C08 N09 H09 125.555 3.00 +CXD C10 N09 H09 126.520 3.00 +CXD N09 C10 N11 110.702 3.00 +CXD N09 C10 H10 124.285 1.50 +CXD N11 C10 H10 125.013 2.00 +CXD C10 N11 C12 104.966 1.50 +CXD C08 C12 N11 111.449 1.50 +CXD C08 C12 CL1 127.160 1.50 +CXD N11 C12 CL1 121.391 1.50 +CXD C03 C14 C15 120.958 1.50 +CXD C03 C14 H14 119.644 1.50 +CXD C15 C14 H14 119.397 1.50 +CXD C14 C15 C16 119.577 1.50 +CXD C14 C15 H15 120.443 1.50 +CXD C16 C15 H15 119.971 1.50 +CXD C15 C16 CL2 119.709 1.50 +CXD C15 C16 C18 121.488 1.50 +CXD CL2 C16 C18 118.804 1.50 +CXD C02 C18 C16 119.993 1.78 +CXD C02 C18 O19 120.586 3.00 +CXD C16 C18 O19 119.422 3.00 +CXD C18 O19 C20 118.073 3.00 +CXD O19 C20 C21 120.159 3.00 +CXD O19 C20 C28 119.806 3.00 +CXD C21 C20 C28 120.036 1.50 +CXD C20 C21 C22 119.343 1.50 +CXD C20 C21 H21 120.455 1.50 +CXD C22 C21 H21 120.202 1.50 +CXD C21 C22 CL3 118.443 1.50 +CXD C21 C22 C24 122.488 1.50 +CXD CL3 C22 C24 119.069 1.50 +CXD C22 C24 C25 119.127 1.50 +CXD C22 C24 H24 120.062 1.50 +CXD C25 C24 H24 120.810 1.50 +CXD C24 C25 C28 119.204 1.50 +CXD C24 C25 C26 120.547 1.50 +CXD C28 C25 C26 120.249 1.50 +CXD C20 C28 C25 119.801 1.50 +CXD C20 C28 H28 120.053 1.50 +CXD C25 C28 H28 120.145 1.50 +CXD C25 C26 N27 180.000 3.00 loop_ _chem_comp_tor.comp_id @@ -190,30 +234,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CXD const_32 CL1 C12 N11 C10 180.000 10.0 2 -CXD const_sp2_sp2_9 C03 C14 C15 C16 0.000 5.0 2 -CXD const_14 C14 C15 C16 CL2 180.000 10.0 2 -CXD const_20 CL2 C16 C18 O19 0.000 10.0 2 -CXD sp2_sp2_9 C02 C18 O19 C20 180.000 5.0 2 -CXD sp2_sp2_11 C21 C20 O19 C18 180.000 5.0 2 -CXD const_35 O19 C20 C21 C22 180.000 10.0 2 -CXD const_63 O19 C20 C28 C25 180.000 10.0 2 -CXD const_56 F01 C02 C18 O19 0.000 10.0 2 -CXD const_sp2_sp2_4 F01 C02 C03 C04 0.000 5.0 2 -CXD const_38 C20 C21 C22 CL3 180.000 10.0 2 -CXD const_43 CL3 C22 C24 C25 180.000 10.0 2 -CXD const_46 C22 C24 C25 C26 180.000 10.0 2 -CXD const_51 C26 C25 C28 C20 180.000 10.0 2 -CXD other_tor_1 N27 C26 C25 C24 90.000 10.0 1 -CXD const_sp2_sp2_7 C04 C03 C14 C15 180.000 5.0 2 -CXD sp2_sp3_2 C02 C03 C04 N05 -90.000 10.0 6 -CXD sp2_sp3_8 C06 N05 C04 C03 120.000 10.0 6 -CXD sp2_sp2_3 O07 C06 N05 C04 0.000 5.0 2 -CXD sp2_sp2_5 N05 C06 C08 N09 180.000 5.0 2 -CXD const_60 C06 C08 C12 CL1 0.000 10.0 2 -CXD const_23 C06 C08 N09 C10 180.000 10.0 2 -CXD const_25 N11 C10 N09 C08 0.000 10.0 2 -CXD const_29 N09 C10 N11 C12 0.000 10.0 2 +CXD const_0 CL1 C12 N11 C10 180.000 0.0 1 +CXD const_1 C03 C14 C15 C16 0.000 0.0 1 +CXD const_2 C14 C15 C16 CL2 180.000 0.0 1 +CXD const_3 CL2 C16 C18 O19 0.000 0.0 1 +CXD sp2_sp2_1 C02 C18 O19 C20 180.000 5.0 2 +CXD sp2_sp2_2 C21 C20 O19 C18 180.000 5.0 2 +CXD const_4 O19 C20 C21 C22 180.000 0.0 1 +CXD const_5 O19 C20 C28 C25 180.000 0.0 1 +CXD const_6 F01 C02 C18 O19 0.000 0.0 1 +CXD const_7 F01 C02 C03 C04 0.000 0.0 1 +CXD const_8 C20 C21 C22 CL3 180.000 0.0 1 +CXD const_9 CL3 C22 C24 C25 180.000 0.0 1 +CXD const_10 C22 C24 C25 C26 180.000 0.0 1 +CXD const_11 C26 C25 C28 C20 180.000 0.0 1 +CXD const_12 C04 C03 C14 C15 180.000 0.0 1 +CXD sp2_sp3_1 C02 C03 C04 N05 -90.000 20.0 6 +CXD sp2_sp3_2 C06 N05 C04 C03 120.000 20.0 6 +CXD sp2_sp2_3 O07 C06 N05 C04 0.000 5.0 2 +CXD sp2_sp2_4 N05 C06 C08 N09 180.000 5.0 2 +CXD const_13 C06 C08 C12 CL1 0.000 0.0 1 +CXD const_14 C06 C08 N09 C10 180.000 0.0 1 +CXD const_15 N11 C10 N09 C08 0.000 0.0 1 +CXD const_16 N09 C10 N11 C12 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -262,26 +305,49 @@ CXD plan-5 C08 0.020 CXD plan-5 N05 0.020 CXD plan-5 O07 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CXD ring-1 C08 YES +CXD ring-1 N09 YES +CXD ring-1 C10 YES +CXD ring-1 N11 YES +CXD ring-1 C12 YES +CXD ring-2 C02 YES +CXD ring-2 C03 YES +CXD ring-2 C14 YES +CXD ring-2 C15 YES +CXD ring-2 C16 YES +CXD ring-2 C18 YES +CXD ring-3 C20 YES +CXD ring-3 C21 YES +CXD ring-3 C22 YES +CXD ring-3 C24 YES +CXD ring-3 C25 YES +CXD ring-3 C28 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -CXD SMILES ACDLabs 12.01 O=C(NCc2ccc(Cl)c(Oc1cc(C#N)cc(Cl)c1)c2F)c3c(Cl)ncn3 -CXD InChI InChI 1.03 InChI=1S/C18H10Cl3FN4O2/c19-11-3-9(6-23)4-12(5-11)28-16-13(20)2-1-10(14(16)22)7-24-18(27)15-17(21)26-8-25-15/h1-5,8H,7H2,(H,24,27)(H,25,26) -CXD InChIKey InChI 1.03 FCSGFPSBYUHMIF-UHFFFAOYSA-N -CXD SMILES_CANONICAL CACTVS 3.385 Fc1c(CNC(=O)c2[nH]cnc2Cl)ccc(Cl)c1Oc3cc(Cl)cc(c3)C#N -CXD SMILES CACTVS 3.385 Fc1c(CNC(=O)c2[nH]cnc2Cl)ccc(Cl)c1Oc3cc(Cl)cc(c3)C#N -CXD SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cc(c(c(c1CNC(=O)c2c(nc[nH]2)Cl)F)Oc3cc(cc(c3)Cl)C#N)Cl -CXD SMILES "OpenEye OEToolkits" 1.9.2 c1cc(c(c(c1CNC(=O)c2c(nc[nH]2)Cl)F)Oc3cc(cc(c3)Cl)C#N)Cl +CXD SMILES ACDLabs 12.01 "O=C(NCc2ccc(Cl)c(Oc1cc(C#N)cc(Cl)c1)c2F)c3c(Cl)ncn3" +CXD InChI InChI 1.03 "InChI=1S/C18H10Cl3FN4O2/c19-11-3-9(6-23)4-12(5-11)28-16-13(20)2-1-10(14(16)22)7-24-18(27)15-17(21)26-8-25-15/h1-5,8H,7H2,(H,24,27)(H,25,26)" +CXD InChIKey InChI 1.03 FCSGFPSBYUHMIF-UHFFFAOYSA-N +CXD SMILES_CANONICAL CACTVS 3.385 "Fc1c(CNC(=O)c2[nH]cnc2Cl)ccc(Cl)c1Oc3cc(Cl)cc(c3)C#N" +CXD SMILES CACTVS 3.385 "Fc1c(CNC(=O)c2[nH]cnc2Cl)ccc(Cl)c1Oc3cc(Cl)cc(c3)C#N" +CXD SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(c(c1CNC(=O)c2c(nc[nH]2)Cl)F)Oc3cc(cc(c3)Cl)C#N)Cl" +CXD SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(c(c1CNC(=O)c2c(nc[nH]2)Cl)F)Oc3cc(cc(c3)Cl)C#N)Cl" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CXD acedrg 243 "dictionary generator" -CXD acedrg_database 11 "data source" -CXD rdkit 2017.03.2 "Chemoinformatics tool" -CXD refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CXD acedrg 326 "dictionary generator" +CXD acedrg_database 12 "data source" +CXD rdkit 2023.03.3 "Chemoinformatics tool" +CXD servalcat 0.4.120 'optimization tool' diff --git a/c/CZ3.cif b/c/CZ3.cif index ea849599b..117c4e93f 100644 --- a/c/CZ3.cif +++ b/c/CZ3.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,290 +7,425 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CZ3 CZ3 "1,1'-{hexa-2,4-diyne-1,6-diylbis[oxy{(2S,3R)-2-[(N-methyl-L-alanyl)amino]-1-oxobutane-3,1-diyl}(2S)pyrrolidine-1,2-diylmethanediyl]}bis[5-(phenylsulfanyl)-1H-tetrazole]" NON-POLYMER 128 68 . -# +CZ3 CZ3 "1,1'-{hexa-2,4-diyne-1,6-diylbis[oxy{(2S,3R)-2-[(N-methyl-L-alanyl)amino]-1-oxobutane-3,1-diyl}(2S)pyrrolidine-1,2-diylmethanediyl]}bis[5-(phenylsulfanyl)-1H-tetrazole]" NON-POLYMER 128 68 . + data_comp_CZ3 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CZ3 CAU C CR16 0 23.189 16.794 59.514 -CZ3 CAQ C CR16 0 23.415 17.898 58.703 -CZ3 CAO C CR16 0 24.707 18.275 58.386 -CZ3 CAR C CR16 0 25.774 17.549 58.881 -CZ3 CAV C CR16 0 25.550 16.444 59.692 -CZ3 CCA C CR6 0 24.256 16.062 60.012 -CZ3 SBU S S2 0 23.965 14.653 61.048 -CZ3 CCC C CR5 0 23.440 14.886 62.695 -CZ3 NBK N NRD5 0 22.197 15.008 63.112 -CZ3 NBI N NRD5 0 22.270 15.171 64.459 -CZ3 NBM N NRD5 0 23.501 15.151 64.856 -CZ3 NCO N NR5 0 24.257 14.972 63.752 -CZ3 CBG C CH2 0 25.713 14.903 63.850 -CZ3 CCI C CH1 0 26.243 13.468 63.982 -CZ3 CBC C CH2 0 26.065 12.856 65.366 -CZ3 CBA C CH2 0 27.277 13.348 66.136 -CZ3 CBE C CH2 0 28.396 13.380 65.110 -CZ3 NCM N NR5 0 27.711 13.431 63.800 -CZ3 CBY C C 0 28.303 13.420 62.584 -CZ3 OAI O O 0 27.624 13.340 61.561 -CZ3 CCK C CH1 0 29.831 13.526 62.522 -CZ3 NBO N NH1 0 30.497 12.309 62.984 -CZ3 C C C 0 30.133 11.046 62.697 -CZ3 O O O 0 29.197 10.753 61.953 -CZ3 CA C CH1 0 30.952 9.944 63.367 -CZ3 CB C CH3 0 32.371 9.923 62.800 -CZ3 N N NT1 0 30.319 8.615 63.265 -CZ3 CAA C CH3 0 30.442 7.876 62.002 -CZ3 CCG C CH1 0 30.380 13.988 61.143 -CZ3 CAE C CH3 0 30.382 12.946 60.042 -CZ3 OBS O O2 0 29.630 15.089 60.597 -CZ3 CAY C CH2 0 29.962 16.379 61.094 -CZ3 CAM C CSP 0 28.787 17.260 61.090 -CZ3 CAK C CSP 0 27.971 18.138 61.468 -CZ3 CAL C CSP 0 26.723 18.625 61.922 -CZ3 CAN C CSP 0 25.784 19.108 62.502 -CZ3 CAZ C CH2 0 24.719 19.593 63.389 -CZ3 OBT O O2 0 24.981 19.211 64.731 -CZ3 CCH C CH1 0 24.081 19.733 65.722 -CZ3 CAF C CH3 0 24.673 21.062 66.139 -CZ3 CCL C CH1 0 23.913 18.678 66.846 -CZ3 NBP N NH1 0 23.263 19.210 68.042 -CZ3 CBX C C 0 22.051 19.794 68.096 -CZ3 OAH O O 0 21.712 20.459 69.073 -CZ3 CCF C CH1 0 21.009 19.535 67.006 -CZ3 CAD C CH3 0 20.637 20.845 66.320 -CZ3 NBR N NT1 0 19.785 18.918 67.539 -CZ3 CAB C CH3 0 19.929 17.509 67.918 -CZ3 CBZ C C 0 25.232 17.959 67.147 -CZ3 OAJ O O 0 25.310 16.749 66.944 -CZ3 NCN N NR5 0 26.270 18.621 67.709 -CZ3 CBF C CH2 0 26.210 19.616 68.805 -CZ3 CBB C CH2 0 27.649 20.040 69.041 -CZ3 CBD C CH2 0 28.468 18.927 68.419 -CZ3 CCJ C CH1 0 27.657 18.555 67.184 -CZ3 CBH C CH2 0 28.141 17.238 66.555 -CZ3 NCP N NR5 0 29.560 17.255 66.203 -CZ3 NBN N NRD5 0 29.977 17.886 65.086 -CZ3 NBJ N NRD5 0 31.260 17.737 65.034 -CZ3 NBL N NRD5 0 31.703 17.017 66.099 -CZ3 CCD C CR5 0 30.632 16.730 66.810 -CZ3 SBV S S2 0 30.607 15.815 68.296 -CZ3 CCB C CR6 0 30.596 14.044 68.234 -CZ3 CAW C CR16 0 31.616 13.359 67.591 -CZ3 CAS C CR16 0 31.607 11.972 67.543 -CZ3 CAP C CR16 0 30.579 11.263 68.135 -CZ3 CAT C CR16 0 29.560 11.940 68.777 -CZ3 CAX C CR16 0 29.568 13.328 68.826 -CZ3 HAU H H 0 22.309 16.541 59.727 -CZ3 HAQ H H 0 22.685 18.391 58.368 -CZ3 HAO H H 0 24.860 19.026 57.835 -CZ3 HAR H H 0 26.657 17.802 58.667 -CZ3 HAV H H 0 26.278 15.952 60.026 -CZ3 HBG H H 0 25.999 15.417 64.622 -CZ3 HBGA H H 0 26.102 15.311 63.059 -CZ3 HCI H H 0 25.790 12.902 63.309 -CZ3 HBC H H 0 25.232 13.168 65.784 -CZ3 HBCA H H 0 26.052 11.875 65.318 -CZ3 HBA H H 0 27.497 12.732 66.875 -CZ3 HBAA H H 0 27.116 14.248 66.508 -CZ3 HBE H H 0 28.955 12.576 65.181 -CZ3 HBEA H H 0 28.963 14.171 65.239 -CZ3 HCK H H 0 30.081 14.213 63.165 -CZ3 HNBO H H 0 31.194 12.423 63.499 -CZ3 HA H H 0 31.019 10.175 64.327 -CZ3 HB H H 0 32.813 9.096 63.057 -CZ3 HBB H H 0 32.872 10.678 63.152 -CZ3 HBD H H 0 32.340 9.983 61.830 -CZ3 HN H H 0 30.677 8.113 63.909 -CZ3 HAA H H 0 29.697 7.253 61.907 -CZ3 HAAA H H 0 31.279 7.373 61.990 -CZ3 HAAB H H 0 30.435 8.496 61.247 -CZ3 HCG H H 0 31.319 14.292 61.277 -CZ3 HAE H H 0 30.606 13.371 59.194 -CZ3 HAEA H H 0 29.504 12.535 59.973 -CZ3 HAEB H H 0 31.046 12.262 60.243 -CZ3 HAY H H 0 30.669 16.774 60.531 -CZ3 HAYA H H 0 30.309 16.304 62.015 -CZ3 HAZ H H 0 23.852 19.215 63.104 -CZ3 HAZA H H 0 24.663 20.578 63.329 -CZ3 HCH H H 0 23.207 19.905 65.284 -CZ3 HAF H H 0 24.234 21.382 66.946 -CZ3 HAFA H H 0 24.545 21.710 65.424 -CZ3 HAFB H H 0 25.627 20.955 66.308 -CZ3 HCL H H 0 23.315 17.987 66.510 -CZ3 HNBP H H 0 23.663 19.092 68.802 -CZ3 HCF H H 0 21.385 18.935 66.329 -CZ3 HAD H H 0 20.080 20.660 65.545 -CZ3 HADA H H 0 21.444 21.306 66.034 -CZ3 HADB H H 0 20.147 21.409 66.942 -CZ3 HNBR H H 0 19.531 19.378 68.259 -CZ3 HAB H H 0 19.050 17.121 68.096 -CZ3 HABA H H 0 20.477 17.433 68.723 -CZ3 HABB H H 0 20.355 17.009 67.195 -CZ3 HBF H H 0 25.657 20.386 68.561 -CZ3 HBFA H H 0 25.836 19.210 69.618 -CZ3 HBBA H H 0 27.838 20.120 70.006 -CZ3 HBBB H H 0 27.837 20.904 68.603 -CZ3 HBDA H H 0 28.551 18.162 69.031 -CZ3 HBDB H H 0 29.365 19.242 68.171 -CZ3 HCJ H H 0 27.783 19.249 66.490 -CZ3 HBH H H 0 27.629 17.069 65.748 -CZ3 HBHA H H 0 27.975 16.511 67.176 -CZ3 HAW H H 0 32.317 13.838 67.187 -CZ3 HAS H H 0 32.304 11.514 67.104 -CZ3 HAP H H 0 30.574 10.319 68.102 -CZ3 HAT H H 0 28.858 11.461 69.183 -CZ3 HAX H H 0 28.873 13.785 69.264 +CZ3 CAU CAU C CR16 0 -14.618 -0.511 -0.506 +CZ3 CAQ CAQ C CR16 0 -15.898 -0.553 0.019 +CZ3 CAO CAO C CR16 0 -16.272 -1.570 0.861 +CZ3 CAR CAR C CR16 0 -15.373 -2.554 1.184 +CZ3 CAV CAV C CR16 0 -14.090 -2.528 0.665 +CZ3 CCA CCA C CR6 0 -13.714 -1.514 -0.197 +CZ3 SBU SBU S S2 0 -12.032 -1.593 -0.768 +CZ3 CCC CCC C CR5 0 -11.517 -0.228 -1.750 +CZ3 NBK NBK N N20 0 -12.254 0.573 -2.495 +CZ3 NBI NBI N N20 0 -11.411 1.491 -3.016 +CZ3 NBM NBM N N20 0 -10.209 1.312 -2.574 +CZ3 NCO NCO N NH0 0 -10.256 0.245 -1.750 +CZ3 CBG CBG C CH2 0 -9.037 -0.225 -1.082 +CZ3 CCI CCI C CH1 0 -9.044 -0.175 0.462 +CZ3 CBC CBC C CH2 0 -9.322 1.201 1.090 +CZ3 CBA CBA C CH2 0 -8.716 1.107 2.468 +CZ3 CBE CBE C CH2 0 -7.442 0.320 2.229 +CZ3 NCM NCM N NH0 0 -7.773 -0.599 1.116 +CZ3 CBY CBY C C 0 -7.145 -1.807 0.834 +CZ3 OAI OAI O O 0 -7.807 -2.782 0.504 +CZ3 CCK CCK C CH1 0 -5.616 -1.893 0.744 +CZ3 NBO NBO N NH1 0 -5.079 -0.644 0.178 +CZ3 C C C C 0 -5.088 -0.350 -1.146 +CZ3 O O O O 0 -5.664 -1.061 -1.974 +CZ3 CA CA C CH1 0 -4.339 0.884 -1.675 +CZ3 CB CB C CH3 0 -2.905 1.021 -1.107 +CZ3 N N N N31 0 -5.072 2.162 -1.595 +CZ3 CAA CAA C CH3 0 -5.675 2.678 -0.354 +CZ3 CCG CCG C CH1 0 -4.979 -2.305 2.098 +CZ3 CAE CAE C CH3 0 -5.224 -3.754 2.478 +CZ3 OBS OBS O O2 0 -3.544 -2.158 2.001 +CZ3 CAY CAY C CH2 0 -2.898 -1.285 2.928 +CZ3 CAM CAM C CSP 0 -1.440 -1.348 2.773 +CZ3 CAK CAK C CSP 0 -0.249 -1.409 2.620 +CZ3 CAL CAL C CSP 0 1.118 -1.477 2.403 +CZ3 CAN CAN C CSP 0 2.297 -1.523 2.171 +CZ3 CAZ CAZ C CH2 0 3.725 -1.551 1.826 +CZ3 OBT OBT O O2 0 3.971 -1.125 0.482 +CZ3 CCH CCH C CH1 0 3.922 0.291 0.186 +CZ3 CAF CAF C CH3 0 2.717 0.505 -0.715 +CZ3 CCL CCL C CH1 0 5.253 0.773 -0.453 +CZ3 NBP NBP N NH1 0 5.693 -0.046 -1.593 +CZ3 CBX CBX C C 0 6.586 0.374 -2.524 +CZ3 OAH OAH O O 0 7.087 1.502 -2.484 +CZ3 CCF CCF C CH1 0 7.005 -0.534 -3.694 +CZ3 CAD CAD C CH3 0 6.439 -1.978 -3.684 +CZ3 NBR NBR N N31 0 8.464 -0.604 -3.902 +CZ3 CAB CAB C CH3 0 9.420 -0.893 -2.817 +CZ3 CBZ CBZ C C 0 6.338 0.947 0.621 +CZ3 OAJ OAJ O O 0 6.334 1.986 1.270 +CZ3 NCN NCN N NH0 0 7.289 -0.050 0.897 +CZ3 CBF CBF C CH2 0 7.333 -1.481 0.522 +CZ3 CBB CBB C CH2 0 7.988 -2.118 1.722 +CZ3 CBD CBD C CH2 0 9.076 -1.132 2.066 +CZ3 CCJ CCJ C CH1 0 8.519 0.256 1.686 +CZ3 CBH CBH C CH2 0 9.501 1.222 0.982 +CZ3 NCP NCP N NH0 0 10.806 1.403 1.639 +CZ3 NBN NBN N N20 0 10.874 1.576 2.977 +CZ3 NBJ NBJ N N20 0 12.127 1.642 3.282 +CZ3 NBL NBL N N20 0 12.892 1.497 2.181 +CZ3 CCD CCD C CR5 0 12.065 1.283 1.175 +CZ3 SBV SBV S S2 0 12.623 1.121 -0.485 +CZ3 CCB CCB C CR6 0 11.806 2.254 -1.587 +CZ3 CAW CAW C CR16 0 11.916 2.030 -2.949 +CZ3 CAS CAS C CR16 0 11.317 2.904 -3.841 +CZ3 CAP CAP C CR16 0 10.664 4.023 -3.386 +CZ3 CAT CAT C CR16 0 10.595 4.272 -2.039 +CZ3 CAX CAX C CR16 0 11.186 3.407 -1.134 +CZ3 HAU HAU H H 0 -14.371 0.185 -1.081 +CZ3 HAQ HAQ H H 0 -16.515 0.123 -0.203 +CZ3 HAO HAO H H 0 -17.146 -1.593 1.217 +CZ3 HAR HAR H H 0 -15.628 -3.253 1.761 +CZ3 HAV HAV H H 0 -13.476 -3.205 0.888 +CZ3 HBG HBG H H 0 -8.281 0.311 -1.402 +CZ3 HBGA HBGA H H 0 -8.876 -1.150 -1.361 +CZ3 HCI HCI H H 0 -9.749 -0.796 0.746 +CZ3 HBC HBC H H 0 -10.286 1.369 1.144 +CZ3 HBCA HBCA H H 0 -8.904 1.921 0.570 +CZ3 HBA HBA H H 0 -9.315 0.633 3.093 +CZ3 HBAA HBAA H H 0 -8.516 2.001 2.829 +CZ3 HBE HBE H H 0 -7.187 -0.183 3.032 +CZ3 HBEA HBEA H H 0 -6.701 0.914 1.987 +CZ3 HCK HCK H H 0 -5.416 -2.603 0.097 +CZ3 HNBO HNBO H H 0 -4.780 -0.059 0.756 +CZ3 HA HA H H 0 -4.193 0.692 -2.631 +CZ3 HB HB H H 0 -2.473 1.798 -1.501 +CZ3 HBB HBB H H 0 -2.392 0.224 -1.321 +CZ3 HBD HBD H H 0 -2.945 1.131 -0.143 +CZ3 HN HN H H 0 -5.760 2.080 -2.193 +CZ3 HAA HAA H H 0 -6.082 3.540 -0.520 +CZ3 HAAA HAAA H H 0 -4.997 2.778 0.330 +CZ3 HAAB HAAB H H 0 -6.358 2.068 -0.042 +CZ3 HCG HCG H H 0 -5.322 -1.728 2.828 +CZ3 HAE HAE H H 0 -4.773 -3.947 3.317 +CZ3 HAEA HAEA H H 0 -4.875 -4.339 1.783 +CZ3 HAEB HAEB H H 0 -6.178 -3.910 2.584 +CZ3 HAY HAY H H 0 -3.135 -1.541 3.846 +CZ3 HAYA HAYA H H 0 -3.201 -0.363 2.776 +CZ3 HAZ HAZ H H 0 4.052 -2.469 1.927 +CZ3 HAZA HAZA H H 0 4.226 -0.985 2.453 +CZ3 HCH HCH H H 0 3.772 0.801 1.027 +CZ3 HAF HAF H H 0 2.630 1.449 -0.931 +CZ3 HAFA HAFA H H 0 1.914 0.205 -0.256 +CZ3 HAFB HAFB H H 0 2.827 -0.007 -1.536 +CZ3 HCL HCL H H 0 5.090 1.673 -0.809 +CZ3 HNBP HNBP H H 0 5.331 -0.837 -1.645 +CZ3 HCF HCF H H 0 6.609 -0.112 -4.491 +CZ3 HAD HAD H H 0 6.801 -2.474 -4.438 +CZ3 HADA HADA H H 0 5.470 -1.948 -3.755 +CZ3 HADB HADB H H 0 6.689 -2.420 -2.856 +CZ3 HNBR HNBR H H 0 8.699 0.215 -4.237 +CZ3 HAB HAB H H 0 10.321 -0.921 -3.171 +CZ3 HABA HABA H H 0 9.218 -1.748 -2.411 +CZ3 HABB HABB H H 0 9.376 -0.202 -2.141 +CZ3 HBF HBF H H 0 7.861 -1.622 -0.293 +CZ3 HBFA HBFA H H 0 6.439 -1.846 0.383 +CZ3 HBBA HBBA H H 0 8.363 -3.000 1.496 +CZ3 HBBB HBBB H H 0 7.348 -2.218 2.465 +CZ3 HBDA HBDA H H 0 9.896 -1.334 1.566 +CZ3 HBDB HBDB H H 0 9.284 -1.168 3.023 +CZ3 HCJ HCJ H H 0 8.260 0.721 2.516 +CZ3 HBH HBH H H 0 9.070 2.099 0.907 +CZ3 HBHA HBHA H H 0 9.655 0.893 0.071 +CZ3 HAW HAW H H 0 12.353 1.259 -3.263 +CZ3 HAS HAS H H 0 11.365 2.731 -4.766 +CZ3 HAP HAP H H 0 10.263 4.619 -3.999 +CZ3 HAT HAT H H 0 10.147 5.039 -1.726 +CZ3 HAX HAX H H 0 11.129 3.579 -0.213 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CZ3 CAU C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +CZ3 CAQ C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|S<2>} +CZ3 CAO C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +CZ3 CAR C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|S<2>} +CZ3 CAV C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +CZ3 CCA C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>} +CZ3 SBU S(C[5a]N[5a]2)(C[6a]C[6a]2) +CZ3 CCC C[5a](N[5a]N[5a]C)(N[5a]N[5a])(SC[6a]) +CZ3 NBK N[5a](C[5a]N[5a]S)(N[5a]N[5a]){1|C<4>} +CZ3 NBI N[5a](N[5a]C[5a])(N[5a]N[5a]){1|C<4>,1|S<2>} +CZ3 NBM N[5a](N[5a]C[5a]C)(N[5a]N[5a]){1|S<2>} +CZ3 NCO N[5a](C[5a]N[5a]S)(N[5a]N[5a])(CC[5]HH) +CZ3 CBG C(N[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(H)2 +CZ3 CCI C[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5a]HH)(H){4|H<1>} +CZ3 CBC C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>} +CZ3 CBA C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,1|C<4>,1|H<1>} +CZ3 CBE C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>} +CZ3 NCM N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>} +CZ3 CBY C(N[5]C[5]2)(CCHN)(O) +CZ3 OAI O(CN[5]C) +CZ3 CCK C(CN[5]O)(CCHO)(NCH)(H) +CZ3 NBO N(CCCH)(CCO)(H) +CZ3 C C(CCHN)(NCH)(O) +CZ3 O O(CCN) +CZ3 CA C(CH3)(CNO)(NCH)(H) +CZ3 CB C(CCHN)(H)3 +CZ3 N N(CCCH)(CH3)(H) +CZ3 CAA C(NCH)(H)3 +CZ3 CCG C(CCHN)(CH3)(OC)(H) +CZ3 CAE C(CCHO)(H)3 +CZ3 OBS O(CCCH)(CCHH) +CZ3 CAY C(CC)(OC)(H)2 +CZ3 CAM C(CHHO)(CC) +CZ3 CAK C(CC)2 +CZ3 CAL C(CC)2 +CZ3 CAN C(CHHO)(CC) +CZ3 CAZ C(CC)(OC)(H)2 +CZ3 OBT O(CCCH)(CCHH) +CZ3 CCH C(CCHN)(CH3)(OC)(H) +CZ3 CAF C(CCHO)(H)3 +CZ3 CCL C(CN[5]O)(CCHO)(NCH)(H) +CZ3 NBP N(CCCH)(CCO)(H) +CZ3 CBX C(CCHN)(NCH)(O) +CZ3 OAH O(CCN) +CZ3 CCF C(CH3)(CNO)(NCH)(H) +CZ3 CAD C(CCHN)(H)3 +CZ3 NBR N(CCCH)(CH3)(H) +CZ3 CAB C(NCH)(H)3 +CZ3 CBZ C(N[5]C[5]2)(CCHN)(O) +CZ3 OAJ O(CN[5]C) +CZ3 NCN N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>} +CZ3 CBF C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>} +CZ3 CBB C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,1|C<4>,1|H<1>} +CZ3 CBD C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>} +CZ3 CCJ C[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5a]HH)(H){4|H<1>} +CZ3 CBH C(N[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(H)2 +CZ3 NCP N[5a](C[5a]N[5a]S)(N[5a]N[5a])(CC[5]HH) +CZ3 NBN N[5a](N[5a]C[5a]C)(N[5a]N[5a]){1|S<2>} +CZ3 NBJ N[5a](N[5a]C[5a])(N[5a]N[5a]){1|C<4>,1|S<2>} +CZ3 NBL N[5a](C[5a]N[5a]S)(N[5a]N[5a]){1|C<4>} +CZ3 CCD C[5a](N[5a]N[5a]C)(N[5a]N[5a])(SC[6a]) +CZ3 SBV S(C[5a]N[5a]2)(C[6a]C[6a]2) +CZ3 CCB C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>} +CZ3 CAW C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +CZ3 CAS C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|S<2>} +CZ3 CAP C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +CZ3 CAT C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|S<2>} +CZ3 CAX C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +CZ3 HAU H(C[6a]C[6a]2) +CZ3 HAQ H(C[6a]C[6a]2) +CZ3 HAO H(C[6a]C[6a]2) +CZ3 HAR H(C[6a]C[6a]2) +CZ3 HAV H(C[6a]C[6a]2) +CZ3 HBG H(CN[5a]C[5]H) +CZ3 HBGA H(CN[5a]C[5]H) +CZ3 HCI H(C[5]C[5]N[5]C) +CZ3 HBC H(C[5]C[5]2H) +CZ3 HBCA H(C[5]C[5]2H) +CZ3 HBA H(C[5]C[5]2H) +CZ3 HBAA H(C[5]C[5]2H) +CZ3 HBE H(C[5]C[5]N[5]H) +CZ3 HBEA H(C[5]C[5]N[5]H) +CZ3 HCK H(CCCN) +CZ3 HNBO H(NCC) +CZ3 HA H(CCCN) +CZ3 HB H(CCHH) +CZ3 HBB H(CCHH) +CZ3 HBD H(CCHH) +CZ3 HN H(NCC) +CZ3 HAA H(CHHN) +CZ3 HAAA H(CHHN) +CZ3 HAAB H(CHHN) +CZ3 HCG H(CCCO) +CZ3 HAE H(CCHH) +CZ3 HAEA H(CCHH) +CZ3 HAEB H(CCHH) +CZ3 HAY H(CCHO) +CZ3 HAYA H(CCHO) +CZ3 HAZ H(CCHO) +CZ3 HAZA H(CCHO) +CZ3 HCH H(CCCO) +CZ3 HAF H(CCHH) +CZ3 HAFA H(CCHH) +CZ3 HAFB H(CCHH) +CZ3 HCL H(CCCN) +CZ3 HNBP H(NCC) +CZ3 HCF H(CCCN) +CZ3 HAD H(CCHH) +CZ3 HADA H(CCHH) +CZ3 HADB H(CCHH) +CZ3 HNBR H(NCC) +CZ3 HAB H(CHHN) +CZ3 HABA H(CHHN) +CZ3 HABB H(CHHN) +CZ3 HBF H(C[5]C[5]N[5]H) +CZ3 HBFA H(C[5]C[5]N[5]H) +CZ3 HBBA H(C[5]C[5]2H) +CZ3 HBBB H(C[5]C[5]2H) +CZ3 HBDA H(C[5]C[5]2H) +CZ3 HBDB H(C[5]C[5]2H) +CZ3 HCJ H(C[5]C[5]N[5]C) +CZ3 HBH H(CN[5a]C[5]H) +CZ3 HBHA H(CN[5a]C[5]H) +CZ3 HAW H(C[6a]C[6a]2) +CZ3 HAS H(C[6a]C[6a]2) +CZ3 HAP H(C[6a]C[6a]2) +CZ3 HAT H(C[6a]C[6a]2) +CZ3 HAX H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CZ3 CAU CAQ DOUBLE y 1.385 0.0100 1.385 0.0100 -CZ3 CAU CCA SINGLE y 1.383 0.0100 1.383 0.0100 -CZ3 CAQ CAO SINGLE y 1.375 0.0141 1.375 0.0141 -CZ3 CAO CAR DOUBLE y 1.375 0.0141 1.375 0.0141 -CZ3 CAR CAV SINGLE y 1.385 0.0100 1.385 0.0100 -CZ3 CAV CCA DOUBLE y 1.383 0.0100 1.383 0.0100 -CZ3 CCA SBU SINGLE n 1.772 0.0127 1.772 0.0127 -CZ3 SBU CCC SINGLE n 1.744 0.0119 1.744 0.0119 -CZ3 CCC NBK DOUBLE y 1.317 0.0104 1.317 0.0104 -CZ3 CCC NCO SINGLE y 1.337 0.0100 1.337 0.0100 -CZ3 NBK NBI SINGLE y 1.361 0.0121 1.361 0.0121 -CZ3 NBI NBM DOUBLE y 1.294 0.0100 1.294 0.0100 -CZ3 NBM NCO SINGLE y 1.349 0.0100 1.349 0.0100 -CZ3 NCO CBG SINGLE n 1.460 0.0100 1.460 0.0100 -CZ3 CBG CCI SINGLE n 1.534 0.0100 1.534 0.0100 -CZ3 CCI CBC SINGLE n 1.526 0.0100 1.526 0.0100 -CZ3 CCI NCM SINGLE n 1.476 0.0100 1.476 0.0100 -CZ3 CBC CBA SINGLE n 1.523 0.0139 1.523 0.0139 -CZ3 CBA CBE SINGLE n 1.516 0.0137 1.516 0.0137 -CZ3 CBE NCM SINGLE n 1.474 0.0100 1.474 0.0100 -CZ3 NCM CBY SINGLE n 1.342 0.0108 1.342 0.0108 -CZ3 CBY OAI DOUBLE n 1.227 0.0149 1.227 0.0149 -CZ3 CBY CCK SINGLE n 1.522 0.0100 1.522 0.0100 -CZ3 CCK NBO SINGLE n 1.453 0.0100 1.453 0.0100 -CZ3 CCK CCG SINGLE n 1.536 0.0140 1.536 0.0140 -CZ3 NBO C SINGLE n 1.337 0.0100 1.337 0.0100 -CZ3 C O DOUBLE n 1.229 0.0102 1.229 0.0102 -CZ3 C CA SINGLE n 1.524 0.0100 1.524 0.0100 -CZ3 CA CB SINGLE n 1.524 0.0118 1.524 0.0118 -CZ3 CA N SINGLE n 1.468 0.0128 1.468 0.0128 -CZ3 N CAA SINGLE n 1.463 0.0141 1.463 0.0141 -CZ3 CCG CAE SINGLE n 1.511 0.0143 1.511 0.0143 -CZ3 CCG OBS SINGLE n 1.435 0.0100 1.435 0.0100 -CZ3 OBS CAY SINGLE n 1.418 0.0110 1.418 0.0110 -CZ3 CAY CAM SINGLE n 1.465 0.0100 1.465 0.0100 -CZ3 CAM CAK TRIPLE n 1.195 0.0100 1.195 0.0100 -CZ3 CAK CAL SINGLE n 1.398 0.0200 1.398 0.0200 -CZ3 CAL CAN TRIPLE n 1.195 0.0100 1.195 0.0100 -CZ3 CAN CAZ SINGLE n 1.465 0.0100 1.465 0.0100 -CZ3 CAZ OBT SINGLE n 1.418 0.0110 1.418 0.0110 -CZ3 OBT CCH SINGLE n 1.435 0.0100 1.435 0.0100 -CZ3 CCH CAF SINGLE n 1.511 0.0143 1.511 0.0143 -CZ3 CCH CCL SINGLE n 1.536 0.0140 1.536 0.0140 -CZ3 CCL NBP SINGLE n 1.453 0.0100 1.453 0.0100 -CZ3 CCL CBZ SINGLE n 1.522 0.0100 1.522 0.0100 -CZ3 NBP CBX SINGLE n 1.337 0.0100 1.337 0.0100 -CZ3 CBX OAH DOUBLE n 1.229 0.0102 1.229 0.0102 -CZ3 CBX CCF SINGLE n 1.524 0.0100 1.524 0.0100 -CZ3 CCF CAD SINGLE n 1.524 0.0118 1.524 0.0118 -CZ3 CCF NBR SINGLE n 1.468 0.0128 1.468 0.0128 -CZ3 NBR CAB SINGLE n 1.463 0.0141 1.463 0.0141 -CZ3 CBZ OAJ DOUBLE n 1.227 0.0149 1.227 0.0149 -CZ3 CBZ NCN SINGLE n 1.342 0.0108 1.342 0.0108 -CZ3 NCN CBF SINGLE n 1.474 0.0100 1.474 0.0100 -CZ3 NCN CCJ SINGLE n 1.476 0.0100 1.476 0.0100 -CZ3 CBF CBB SINGLE n 1.516 0.0137 1.516 0.0137 -CZ3 CBB CBD SINGLE n 1.523 0.0139 1.523 0.0139 -CZ3 CBD CCJ SINGLE n 1.526 0.0100 1.526 0.0100 -CZ3 CCJ CBH SINGLE n 1.534 0.0100 1.534 0.0100 -CZ3 CBH NCP SINGLE n 1.460 0.0100 1.460 0.0100 -CZ3 NCP NBN SINGLE y 1.349 0.0100 1.349 0.0100 -CZ3 NCP CCD SINGLE y 1.337 0.0100 1.337 0.0100 -CZ3 NBN NBJ DOUBLE y 1.294 0.0100 1.294 0.0100 -CZ3 NBJ NBL SINGLE y 1.361 0.0121 1.361 0.0121 -CZ3 NBL CCD DOUBLE y 1.317 0.0104 1.317 0.0104 -CZ3 CCD SBV SINGLE n 1.744 0.0119 1.744 0.0119 -CZ3 SBV CCB SINGLE n 1.772 0.0127 1.772 0.0127 -CZ3 CCB CAW DOUBLE y 1.383 0.0100 1.383 0.0100 -CZ3 CCB CAX SINGLE y 1.383 0.0100 1.383 0.0100 -CZ3 CAW CAS SINGLE y 1.385 0.0100 1.385 0.0100 -CZ3 CAS CAP DOUBLE y 1.375 0.0141 1.375 0.0141 -CZ3 CAP CAT SINGLE y 1.375 0.0141 1.375 0.0141 -CZ3 CAT CAX DOUBLE y 1.385 0.0100 1.385 0.0100 -CZ3 CAU HAU SINGLE n 1.082 0.0130 0.940 0.0163 -CZ3 CAQ HAQ SINGLE n 1.082 0.0130 0.942 0.0167 -CZ3 CAO HAO SINGLE n 1.082 0.0130 0.944 0.0161 -CZ3 CAR HAR SINGLE n 1.082 0.0130 0.942 0.0167 -CZ3 CAV HAV SINGLE n 1.082 0.0130 0.940 0.0163 -CZ3 CBG HBG SINGLE n 1.089 0.0100 0.971 0.0119 -CZ3 CBG HBGA SINGLE n 1.089 0.0100 0.971 0.0119 -CZ3 CCI HCI SINGLE n 1.089 0.0100 0.989 0.0157 -CZ3 CBC HBC SINGLE n 1.089 0.0100 0.983 0.0200 -CZ3 CBC HBCA SINGLE n 1.089 0.0100 0.983 0.0200 -CZ3 CBA HBA SINGLE n 1.089 0.0100 0.987 0.0200 -CZ3 CBA HBAA SINGLE n 1.089 0.0100 0.987 0.0200 -CZ3 CBE HBE SINGLE n 1.089 0.0100 0.982 0.0130 -CZ3 CBE HBEA SINGLE n 1.089 0.0100 0.982 0.0130 -CZ3 CCK HCK SINGLE n 1.089 0.0100 0.975 0.0200 -CZ3 NBO HNBO SINGLE n 1.016 0.0100 0.873 0.0200 -CZ3 CA HA SINGLE n 1.089 0.0100 0.990 0.0200 -CZ3 CB HB SINGLE n 1.089 0.0100 0.972 0.0152 -CZ3 CB HBB SINGLE n 1.089 0.0100 0.972 0.0152 -CZ3 CB HBD SINGLE n 1.089 0.0100 0.972 0.0152 -CZ3 N HN SINGLE n 1.036 0.0160 0.890 0.0200 -CZ3 CAA HAA SINGLE n 1.089 0.0100 0.977 0.0113 -CZ3 CAA HAAA SINGLE n 1.089 0.0100 0.977 0.0113 -CZ3 CAA HAAB SINGLE n 1.089 0.0100 0.977 0.0113 -CZ3 CCG HCG SINGLE n 1.089 0.0100 0.995 0.0200 -CZ3 CAE HAE SINGLE n 1.089 0.0100 0.974 0.0145 -CZ3 CAE HAEA SINGLE n 1.089 0.0100 0.974 0.0145 -CZ3 CAE HAEB SINGLE n 1.089 0.0100 0.974 0.0145 -CZ3 CAY HAY SINGLE n 1.089 0.0100 0.985 0.0100 -CZ3 CAY HAYA SINGLE n 1.089 0.0100 0.985 0.0100 -CZ3 CAZ HAZ SINGLE n 1.089 0.0100 0.985 0.0100 -CZ3 CAZ HAZA SINGLE n 1.089 0.0100 0.985 0.0100 -CZ3 CCH HCH SINGLE n 1.089 0.0100 0.995 0.0200 -CZ3 CAF HAF SINGLE n 1.089 0.0100 0.974 0.0145 -CZ3 CAF HAFA SINGLE n 1.089 0.0100 0.974 0.0145 -CZ3 CAF HAFB SINGLE n 1.089 0.0100 0.974 0.0145 -CZ3 CCL HCL SINGLE n 1.089 0.0100 0.975 0.0200 -CZ3 NBP HNBP SINGLE n 1.016 0.0100 0.873 0.0200 -CZ3 CCF HCF SINGLE n 1.089 0.0100 0.990 0.0200 -CZ3 CAD HAD SINGLE n 1.089 0.0100 0.972 0.0152 -CZ3 CAD HADA SINGLE n 1.089 0.0100 0.972 0.0152 -CZ3 CAD HADB SINGLE n 1.089 0.0100 0.972 0.0152 -CZ3 NBR HNBR SINGLE n 1.036 0.0160 0.890 0.0200 -CZ3 CAB HAB SINGLE n 1.089 0.0100 0.977 0.0113 -CZ3 CAB HABA SINGLE n 1.089 0.0100 0.977 0.0113 -CZ3 CAB HABB SINGLE n 1.089 0.0100 0.977 0.0113 -CZ3 CBF HBF SINGLE n 1.089 0.0100 0.982 0.0130 -CZ3 CBF HBFA SINGLE n 1.089 0.0100 0.982 0.0130 -CZ3 CBB HBBA SINGLE n 1.089 0.0100 0.987 0.0200 -CZ3 CBB HBBB SINGLE n 1.089 0.0100 0.987 0.0200 -CZ3 CBD HBDA SINGLE n 1.089 0.0100 0.983 0.0200 -CZ3 CBD HBDB SINGLE n 1.089 0.0100 0.983 0.0200 -CZ3 CCJ HCJ SINGLE n 1.089 0.0100 0.989 0.0157 -CZ3 CBH HBH SINGLE n 1.089 0.0100 0.971 0.0119 -CZ3 CBH HBHA SINGLE n 1.089 0.0100 0.971 0.0119 -CZ3 CAW HAW SINGLE n 1.082 0.0130 0.940 0.0163 -CZ3 CAS HAS SINGLE n 1.082 0.0130 0.942 0.0167 -CZ3 CAP HAP SINGLE n 1.082 0.0130 0.944 0.0161 -CZ3 CAT HAT SINGLE n 1.082 0.0130 0.942 0.0167 -CZ3 CAX HAX SINGLE n 1.082 0.0130 0.940 0.0163 +CZ3 CAU CAQ DOUBLE y 1.385 0.0131 1.385 0.0131 +CZ3 CAU CCA SINGLE y 1.383 0.0107 1.383 0.0107 +CZ3 CAQ CAO SINGLE y 1.375 0.0172 1.375 0.0172 +CZ3 CAO CAR DOUBLE y 1.375 0.0172 1.375 0.0172 +CZ3 CAR CAV SINGLE y 1.385 0.0131 1.385 0.0131 +CZ3 CAV CCA DOUBLE y 1.383 0.0107 1.383 0.0107 +CZ3 CCA SBU SINGLE n 1.775 0.0127 1.775 0.0127 +CZ3 SBU CCC SINGLE n 1.756 0.0100 1.756 0.0100 +CZ3 CCC NBK DOUBLE y 1.318 0.0100 1.318 0.0100 +CZ3 CCC NCO SINGLE y 1.341 0.0100 1.341 0.0100 +CZ3 NBK NBI SINGLE y 1.352 0.0111 1.352 0.0111 +CZ3 NBI NBM DOUBLE y 1.295 0.0100 1.295 0.0100 +CZ3 NBM NCO SINGLE y 1.348 0.0100 1.348 0.0100 +CZ3 NCO CBG SINGLE n 1.460 0.0135 1.460 0.0135 +CZ3 CBG CCI SINGLE n 1.534 0.0114 1.534 0.0114 +CZ3 CCI CBC SINGLE n 1.536 0.0104 1.536 0.0104 +CZ3 CCI NCM SINGLE n 1.480 0.0100 1.480 0.0100 +CZ3 CBC CBA SINGLE n 1.518 0.0185 1.518 0.0185 +CZ3 CBA CBE SINGLE n 1.518 0.0169 1.518 0.0169 +CZ3 CBE NCM SINGLE n 1.473 0.0100 1.473 0.0100 +CZ3 NCM CBY SINGLE n 1.346 0.0175 1.346 0.0175 +CZ3 CBY OAI DOUBLE n 1.219 0.0136 1.219 0.0136 +CZ3 CBY CCK SINGLE n 1.524 0.0100 1.524 0.0100 +CZ3 CCK NBO SINGLE n 1.462 0.0100 1.462 0.0100 +CZ3 CCK CCG SINGLE n 1.535 0.0133 1.535 0.0133 +CZ3 NBO C SINGLE n 1.343 0.0102 1.343 0.0102 +CZ3 C O DOUBLE n 1.227 0.0169 1.227 0.0169 +CZ3 C CA SINGLE n 1.525 0.0100 1.525 0.0100 +CZ3 CA CB SINGLE n 1.523 0.0200 1.523 0.0200 +CZ3 CA N SINGLE n 1.465 0.0100 1.465 0.0100 +CZ3 N CAA SINGLE n 1.468 0.0100 1.468 0.0100 +CZ3 CCG CAE SINGLE n 1.500 0.0200 1.500 0.0200 +CZ3 CCG OBS SINGLE n 1.440 0.0102 1.440 0.0102 +CZ3 OBS CAY SINGLE n 1.421 0.0111 1.421 0.0111 +CZ3 CAY CAM SINGLE n 1.468 0.0100 1.468 0.0100 +CZ3 CAM CAK TRIPLE n 1.204 0.0200 1.204 0.0200 +CZ3 CAK CAL SINGLE n 1.388 0.0200 1.388 0.0200 +CZ3 CAL CAN TRIPLE n 1.204 0.0200 1.204 0.0200 +CZ3 CAN CAZ SINGLE n 1.468 0.0100 1.468 0.0100 +CZ3 CAZ OBT SINGLE n 1.421 0.0111 1.421 0.0111 +CZ3 OBT CCH SINGLE n 1.440 0.0102 1.440 0.0102 +CZ3 CCH CAF SINGLE n 1.500 0.0200 1.500 0.0200 +CZ3 CCH CCL SINGLE n 1.535 0.0133 1.535 0.0133 +CZ3 CCL NBP SINGLE n 1.462 0.0100 1.462 0.0100 +CZ3 CCL CBZ SINGLE n 1.524 0.0100 1.524 0.0100 +CZ3 NBP CBX SINGLE n 1.343 0.0102 1.343 0.0102 +CZ3 CBX OAH DOUBLE n 1.227 0.0169 1.227 0.0169 +CZ3 CBX CCF SINGLE n 1.525 0.0100 1.525 0.0100 +CZ3 CCF CAD SINGLE n 1.523 0.0200 1.523 0.0200 +CZ3 CCF NBR SINGLE n 1.465 0.0100 1.465 0.0100 +CZ3 NBR CAB SINGLE n 1.468 0.0100 1.468 0.0100 +CZ3 CBZ OAJ DOUBLE n 1.219 0.0136 1.219 0.0136 +CZ3 CBZ NCN SINGLE n 1.346 0.0175 1.346 0.0175 +CZ3 NCN CBF SINGLE n 1.473 0.0100 1.473 0.0100 +CZ3 NCN CCJ SINGLE n 1.480 0.0100 1.480 0.0100 +CZ3 CBF CBB SINGLE n 1.518 0.0169 1.518 0.0169 +CZ3 CBB CBD SINGLE n 1.518 0.0185 1.518 0.0185 +CZ3 CBD CCJ SINGLE n 1.536 0.0104 1.536 0.0104 +CZ3 CCJ CBH SINGLE n 1.534 0.0114 1.534 0.0114 +CZ3 CBH NCP SINGLE n 1.460 0.0135 1.460 0.0135 +CZ3 NCP NBN SINGLE y 1.348 0.0100 1.348 0.0100 +CZ3 NCP CCD SINGLE y 1.341 0.0100 1.341 0.0100 +CZ3 NBN NBJ DOUBLE y 1.295 0.0100 1.295 0.0100 +CZ3 NBJ NBL SINGLE y 1.352 0.0111 1.352 0.0111 +CZ3 NBL CCD DOUBLE y 1.318 0.0100 1.318 0.0100 +CZ3 CCD SBV SINGLE n 1.756 0.0100 1.756 0.0100 +CZ3 SBV CCB SINGLE n 1.775 0.0127 1.775 0.0127 +CZ3 CCB CAW DOUBLE y 1.383 0.0107 1.383 0.0107 +CZ3 CCB CAX SINGLE y 1.383 0.0107 1.383 0.0107 +CZ3 CAW CAS SINGLE y 1.385 0.0131 1.385 0.0131 +CZ3 CAS CAP DOUBLE y 1.375 0.0172 1.375 0.0172 +CZ3 CAP CAT SINGLE y 1.375 0.0172 1.375 0.0172 +CZ3 CAT CAX DOUBLE y 1.385 0.0131 1.385 0.0131 +CZ3 CAU HAU SINGLE n 1.085 0.0150 0.940 0.0159 +CZ3 CAQ HAQ SINGLE n 1.085 0.0150 0.942 0.0188 +CZ3 CAO HAO SINGLE n 1.085 0.0150 0.944 0.0170 +CZ3 CAR HAR SINGLE n 1.085 0.0150 0.942 0.0188 +CZ3 CAV HAV SINGLE n 1.085 0.0150 0.940 0.0159 +CZ3 CBG HBG SINGLE n 1.092 0.0100 0.980 0.0111 +CZ3 CBG HBGA SINGLE n 1.092 0.0100 0.980 0.0111 +CZ3 CCI HCI SINGLE n 1.092 0.0100 0.986 0.0198 +CZ3 CBC HBC SINGLE n 1.092 0.0100 0.980 0.0163 +CZ3 CBC HBCA SINGLE n 1.092 0.0100 0.980 0.0163 +CZ3 CBA HBA SINGLE n 1.092 0.0100 0.985 0.0194 +CZ3 CBA HBAA SINGLE n 1.092 0.0100 0.985 0.0194 +CZ3 CBE HBE SINGLE n 1.092 0.0100 0.981 0.0189 +CZ3 CBE HBEA SINGLE n 1.092 0.0100 0.981 0.0189 +CZ3 CCK HCK SINGLE n 1.092 0.0100 0.979 0.0200 +CZ3 NBO HNBO SINGLE n 1.013 0.0120 0.872 0.0200 +CZ3 CA HA SINGLE n 1.092 0.0100 0.985 0.0200 +CZ3 CB HB SINGLE n 1.092 0.0100 0.972 0.0148 +CZ3 CB HBB SINGLE n 1.092 0.0100 0.972 0.0148 +CZ3 CB HBD SINGLE n 1.092 0.0100 0.972 0.0148 +CZ3 N HN SINGLE n 1.018 0.0520 0.908 0.0200 +CZ3 CAA HAA SINGLE n 1.092 0.0100 0.968 0.0100 +CZ3 CAA HAAA SINGLE n 1.092 0.0100 0.968 0.0100 +CZ3 CAA HAAB SINGLE n 1.092 0.0100 0.968 0.0100 +CZ3 CCG HCG SINGLE n 1.092 0.0100 0.992 0.0200 +CZ3 CAE HAE SINGLE n 1.092 0.0100 0.972 0.0156 +CZ3 CAE HAEA SINGLE n 1.092 0.0100 0.972 0.0156 +CZ3 CAE HAEB SINGLE n 1.092 0.0100 0.972 0.0156 +CZ3 CAY HAY SINGLE n 1.092 0.0100 0.980 0.0185 +CZ3 CAY HAYA SINGLE n 1.092 0.0100 0.980 0.0185 +CZ3 CAZ HAZ SINGLE n 1.092 0.0100 0.980 0.0185 +CZ3 CAZ HAZA SINGLE n 1.092 0.0100 0.980 0.0185 +CZ3 CCH HCH SINGLE n 1.092 0.0100 0.992 0.0200 +CZ3 CAF HAF SINGLE n 1.092 0.0100 0.972 0.0156 +CZ3 CAF HAFA SINGLE n 1.092 0.0100 0.972 0.0156 +CZ3 CAF HAFB SINGLE n 1.092 0.0100 0.972 0.0156 +CZ3 CCL HCL SINGLE n 1.092 0.0100 0.979 0.0200 +CZ3 NBP HNBP SINGLE n 1.013 0.0120 0.872 0.0200 +CZ3 CCF HCF SINGLE n 1.092 0.0100 0.985 0.0200 +CZ3 CAD HAD SINGLE n 1.092 0.0100 0.972 0.0148 +CZ3 CAD HADA SINGLE n 1.092 0.0100 0.972 0.0148 +CZ3 CAD HADB SINGLE n 1.092 0.0100 0.972 0.0148 +CZ3 NBR HNBR SINGLE n 1.018 0.0520 0.908 0.0200 +CZ3 CAB HAB SINGLE n 1.092 0.0100 0.968 0.0100 +CZ3 CAB HABA SINGLE n 1.092 0.0100 0.968 0.0100 +CZ3 CAB HABB SINGLE n 1.092 0.0100 0.968 0.0100 +CZ3 CBF HBF SINGLE n 1.092 0.0100 0.981 0.0189 +CZ3 CBF HBFA SINGLE n 1.092 0.0100 0.981 0.0189 +CZ3 CBB HBBA SINGLE n 1.092 0.0100 0.985 0.0194 +CZ3 CBB HBBB SINGLE n 1.092 0.0100 0.985 0.0194 +CZ3 CBD HBDA SINGLE n 1.092 0.0100 0.980 0.0163 +CZ3 CBD HBDB SINGLE n 1.092 0.0100 0.980 0.0163 +CZ3 CCJ HCJ SINGLE n 1.092 0.0100 0.986 0.0198 +CZ3 CBH HBH SINGLE n 1.092 0.0100 0.980 0.0111 +CZ3 CBH HBHA SINGLE n 1.092 0.0100 0.980 0.0111 +CZ3 CAW HAW SINGLE n 1.085 0.0150 0.940 0.0159 +CZ3 CAS HAS SINGLE n 1.085 0.0150 0.942 0.0188 +CZ3 CAP HAP SINGLE n 1.085 0.0150 0.944 0.0170 +CZ3 CAT HAT SINGLE n 1.085 0.0150 0.942 0.0188 +CZ3 CAX HAX SINGLE n 1.085 0.0150 0.940 0.0159 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -299,242 +433,243 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CZ3 CAQ CAU CCA 120.369 1.50 -CZ3 CAQ CAU HAU 119.904 1.50 -CZ3 CCA CAU HAU 119.727 1.50 -CZ3 CAU CAQ CAO 120.114 1.50 -CZ3 CAU CAQ HAQ 119.842 1.50 -CZ3 CAO CAQ HAQ 120.044 1.50 -CZ3 CAQ CAO CAR 119.696 1.50 -CZ3 CAQ CAO HAO 120.152 1.50 -CZ3 CAR CAO HAO 120.152 1.50 -CZ3 CAO CAR CAV 120.114 1.50 -CZ3 CAO CAR HAR 120.044 1.50 -CZ3 CAV CAR HAR 119.842 1.50 -CZ3 CAR CAV CCA 120.369 1.50 -CZ3 CAR CAV HAV 119.904 1.50 -CZ3 CCA CAV HAV 119.727 1.50 -CZ3 CAU CCA CAV 119.337 1.50 -CZ3 CAU CCA SBU 120.331 2.83 -CZ3 CAV CCA SBU 120.331 2.83 -CZ3 CCA SBU CCC 120.000 3.00 -CZ3 SBU CCC NBK 127.195 3.00 -CZ3 SBU CCC NCO 124.392 2.05 -CZ3 NBK CCC NCO 108.413 1.50 -CZ3 CCC NBK NBI 105.939 1.50 -CZ3 NBK NBI NBM 111.055 1.50 -CZ3 NBI NBM NCO 106.585 1.50 -CZ3 CCC NCO NBM 108.008 1.50 -CZ3 CCC NCO CBG 130.991 1.50 -CZ3 NBM NCO CBG 121.001 1.76 -CZ3 NCO CBG CCI 112.896 1.50 -CZ3 NCO CBG HBG 108.505 1.50 -CZ3 NCO CBG HBGA 108.505 1.50 -CZ3 CCI CBG HBG 108.686 1.50 -CZ3 CCI CBG HBGA 108.686 1.50 -CZ3 HBG CBG HBGA 107.855 1.50 -CZ3 CBG CCI CBC 113.745 2.48 -CZ3 CBG CCI NCM 109.797 2.76 -CZ3 CBG CCI HCI 106.994 2.93 -CZ3 CBC CCI NCM 102.363 1.50 -CZ3 CBC CCI HCI 109.529 1.50 -CZ3 NCM CCI HCI 109.977 1.62 -CZ3 CCI CBC CBA 104.634 1.50 -CZ3 CCI CBC HBC 110.817 1.50 -CZ3 CCI CBC HBCA 110.817 1.50 -CZ3 CBA CBC HBC 110.886 1.50 -CZ3 CBA CBC HBCA 110.886 1.50 -CZ3 HBC CBC HBCA 108.922 1.50 -CZ3 CBC CBA CBE 104.327 2.00 -CZ3 CBC CBA HBA 110.864 1.50 -CZ3 CBC CBA HBAA 110.864 1.50 -CZ3 CBE CBA HBA 110.793 1.50 -CZ3 CBE CBA HBAA 110.793 1.50 -CZ3 HBA CBA HBAA 108.899 1.50 -CZ3 CBA CBE NCM 103.293 1.50 -CZ3 CBA CBE HBE 111.171 1.50 -CZ3 CBA CBE HBEA 111.171 1.50 -CZ3 NCM CBE HBE 111.063 1.50 -CZ3 NCM CBE HBEA 111.063 1.50 -CZ3 HBE CBE HBEA 108.998 1.50 -CZ3 CCI NCM CBE 110.925 1.77 -CZ3 CCI NCM CBY 124.500 3.00 -CZ3 CBE NCM CBY 124.575 3.00 -CZ3 NCM CBY OAI 121.214 1.50 -CZ3 NCM CBY CCK 117.269 1.50 -CZ3 OAI CBY CCK 121.516 1.50 -CZ3 CBY CCK NBO 109.451 1.98 -CZ3 CBY CCK CCG 111.521 1.50 -CZ3 CBY CCK HCK 107.850 1.50 -CZ3 NBO CCK CCG 111.162 1.52 -CZ3 NBO CCK HCK 107.870 1.79 -CZ3 CCG CCK HCK 109.226 1.50 -CZ3 CCK NBO C 122.084 1.50 -CZ3 CCK NBO HNBO 119.691 3.00 -CZ3 C NBO HNBO 118.225 1.83 -CZ3 NBO C O 122.954 1.50 -CZ3 NBO C CA 116.681 1.56 -CZ3 O C CA 120.365 1.50 -CZ3 C CA CB 110.119 1.50 -CZ3 C CA N 112.148 1.50 -CZ3 C CA HA 107.902 1.50 -CZ3 CB CA N 109.546 2.08 -CZ3 CB CA HA 108.358 1.50 -CZ3 N CA HA 108.712 1.50 -CZ3 CA CB HB 109.620 1.50 -CZ3 CA CB HBB 109.620 1.50 -CZ3 CA CB HBD 109.620 1.50 -CZ3 HB CB HBB 109.386 1.50 -CZ3 HB CB HBD 109.386 1.50 -CZ3 HBB CB HBD 109.386 1.50 -CZ3 CA N CAA 112.615 2.70 -CZ3 CA N HN 106.958 3.00 -CZ3 CAA N HN 108.144 3.00 -CZ3 N CAA HAA 110.215 1.50 -CZ3 N CAA HAAA 110.215 1.50 -CZ3 N CAA HAAB 110.215 1.50 -CZ3 HAA CAA HAAA 109.279 1.79 -CZ3 HAA CAA HAAB 109.279 1.79 -CZ3 HAAA CAA HAAB 109.279 1.79 -CZ3 CCK CCG CAE 111.094 2.85 -CZ3 CCK CCG OBS 111.263 3.00 -CZ3 CCK CCG HCG 113.784 3.00 -CZ3 CAE CCG OBS 108.917 2.95 -CZ3 CAE CCG HCG 109.478 1.50 -CZ3 OBS CCG HCG 108.915 1.50 -CZ3 CCG CAE HAE 109.471 1.50 -CZ3 CCG CAE HAEA 109.471 1.50 -CZ3 CCG CAE HAEB 109.471 1.50 -CZ3 HAE CAE HAEA 109.425 1.50 -CZ3 HAE CAE HAEB 109.425 1.50 -CZ3 HAEA CAE HAEB 109.425 1.50 -CZ3 CCG OBS CAY 114.178 1.50 -CZ3 OBS CAY CAM 111.929 1.50 -CZ3 OBS CAY HAY 109.361 1.50 -CZ3 OBS CAY HAYA 109.361 1.50 -CZ3 CAM CAY HAY 109.475 1.50 -CZ3 CAM CAY HAYA 109.475 1.50 -CZ3 HAY CAY HAYA 108.277 1.50 -CZ3 CAY CAM CAK 180.000 3.00 -CZ3 CAM CAK CAL 178.466 1.50 -CZ3 CAK CAL CAN 178.466 1.50 -CZ3 CAL CAN CAZ 180.000 3.00 -CZ3 CAN CAZ OBT 111.929 1.50 -CZ3 CAN CAZ HAZ 109.475 1.50 -CZ3 CAN CAZ HAZA 109.475 1.50 -CZ3 OBT CAZ HAZ 109.361 1.50 -CZ3 OBT CAZ HAZA 109.361 1.50 -CZ3 HAZ CAZ HAZA 108.277 1.50 -CZ3 CAZ OBT CCH 114.178 1.50 -CZ3 OBT CCH CAF 108.917 2.95 -CZ3 OBT CCH CCL 111.263 3.00 -CZ3 OBT CCH HCH 108.915 1.50 -CZ3 CAF CCH CCL 111.094 2.85 -CZ3 CAF CCH HCH 109.478 1.50 -CZ3 CCL CCH HCH 113.784 3.00 -CZ3 CCH CAF HAF 109.471 1.50 -CZ3 CCH CAF HAFA 109.471 1.50 -CZ3 CCH CAF HAFB 109.471 1.50 -CZ3 HAF CAF HAFA 109.425 1.50 -CZ3 HAF CAF HAFB 109.425 1.50 -CZ3 HAFA CAF HAFB 109.425 1.50 -CZ3 CCH CCL NBP 111.162 1.52 -CZ3 CCH CCL CBZ 111.521 1.50 -CZ3 CCH CCL HCL 109.226 1.50 -CZ3 NBP CCL CBZ 109.451 1.98 -CZ3 NBP CCL HCL 107.870 1.79 -CZ3 CBZ CCL HCL 107.850 1.50 -CZ3 CCL NBP CBX 122.084 1.50 -CZ3 CCL NBP HNBP 119.691 3.00 -CZ3 CBX NBP HNBP 118.225 1.83 -CZ3 NBP CBX OAH 122.954 1.50 -CZ3 NBP CBX CCF 116.681 1.56 -CZ3 OAH CBX CCF 120.365 1.50 -CZ3 CBX CCF CAD 110.119 1.50 -CZ3 CBX CCF NBR 112.148 1.50 -CZ3 CBX CCF HCF 107.902 1.50 -CZ3 CAD CCF NBR 109.546 2.08 -CZ3 CAD CCF HCF 108.358 1.50 -CZ3 NBR CCF HCF 108.712 1.50 -CZ3 CCF CAD HAD 109.620 1.50 -CZ3 CCF CAD HADA 109.620 1.50 -CZ3 CCF CAD HADB 109.620 1.50 -CZ3 HAD CAD HADA 109.386 1.50 -CZ3 HAD CAD HADB 109.386 1.50 -CZ3 HADA CAD HADB 109.386 1.50 -CZ3 CCF NBR CAB 112.615 2.70 -CZ3 CCF NBR HNBR 106.958 3.00 -CZ3 CAB NBR HNBR 108.144 3.00 -CZ3 NBR CAB HAB 110.215 1.50 -CZ3 NBR CAB HABA 110.215 1.50 -CZ3 NBR CAB HABB 110.215 1.50 -CZ3 HAB CAB HABA 109.279 1.79 -CZ3 HAB CAB HABB 109.279 1.79 -CZ3 HABA CAB HABB 109.279 1.79 -CZ3 CCL CBZ OAJ 121.516 1.50 -CZ3 CCL CBZ NCN 117.269 1.50 -CZ3 OAJ CBZ NCN 121.214 1.50 -CZ3 CBZ NCN CBF 124.575 3.00 -CZ3 CBZ NCN CCJ 124.500 3.00 -CZ3 CBF NCN CCJ 110.925 1.77 -CZ3 NCN CBF CBB 103.293 1.50 -CZ3 NCN CBF HBF 111.063 1.50 -CZ3 NCN CBF HBFA 111.063 1.50 -CZ3 CBB CBF HBF 111.171 1.50 -CZ3 CBB CBF HBFA 111.171 1.50 -CZ3 HBF CBF HBFA 108.998 1.50 -CZ3 CBF CBB CBD 104.327 2.00 -CZ3 CBF CBB HBBA 110.793 1.50 -CZ3 CBF CBB HBBB 110.793 1.50 -CZ3 CBD CBB HBBA 110.864 1.50 -CZ3 CBD CBB HBBB 110.864 1.50 -CZ3 HBBA CBB HBBB 108.899 1.50 -CZ3 CBB CBD CCJ 104.634 1.50 -CZ3 CBB CBD HBDA 110.886 1.50 -CZ3 CBB CBD HBDB 110.886 1.50 -CZ3 CCJ CBD HBDA 110.817 1.50 -CZ3 CCJ CBD HBDB 110.817 1.50 -CZ3 HBDA CBD HBDB 108.922 1.50 -CZ3 NCN CCJ CBD 102.363 1.50 -CZ3 NCN CCJ CBH 109.797 2.76 -CZ3 NCN CCJ HCJ 109.977 1.62 -CZ3 CBD CCJ CBH 113.745 2.48 -CZ3 CBD CCJ HCJ 109.529 1.50 -CZ3 CBH CCJ HCJ 106.994 2.93 -CZ3 CCJ CBH NCP 112.896 1.50 -CZ3 CCJ CBH HBH 108.686 1.50 -CZ3 CCJ CBH HBHA 108.686 1.50 -CZ3 NCP CBH HBH 108.505 1.50 -CZ3 NCP CBH HBHA 108.505 1.50 -CZ3 HBH CBH HBHA 107.855 1.50 -CZ3 CBH NCP NBN 121.001 1.76 -CZ3 CBH NCP CCD 130.991 1.50 -CZ3 NBN NCP CCD 108.008 1.50 -CZ3 NCP NBN NBJ 106.585 1.50 -CZ3 NBN NBJ NBL 111.055 1.50 -CZ3 NBJ NBL CCD 105.939 1.50 -CZ3 NCP CCD NBL 108.413 1.50 -CZ3 NCP CCD SBV 124.392 2.05 -CZ3 NBL CCD SBV 127.195 3.00 -CZ3 CCD SBV CCB 120.000 3.00 -CZ3 SBV CCB CAW 120.331 2.83 -CZ3 SBV CCB CAX 120.331 2.83 -CZ3 CAW CCB CAX 119.337 1.50 -CZ3 CCB CAW CAS 120.369 1.50 -CZ3 CCB CAW HAW 119.727 1.50 -CZ3 CAS CAW HAW 119.904 1.50 -CZ3 CAW CAS CAP 120.114 1.50 -CZ3 CAW CAS HAS 119.842 1.50 -CZ3 CAP CAS HAS 120.044 1.50 -CZ3 CAS CAP CAT 119.696 1.50 -CZ3 CAS CAP HAP 120.152 1.50 -CZ3 CAT CAP HAP 120.152 1.50 -CZ3 CAP CAT CAX 120.114 1.50 -CZ3 CAP CAT HAT 120.044 1.50 -CZ3 CAX CAT HAT 119.842 1.50 -CZ3 CCB CAX CAT 120.369 1.50 -CZ3 CCB CAX HAX 119.727 1.50 -CZ3 CAT CAX HAX 119.904 1.50 +CZ3 CAQ CAU CCA 119.658 1.50 +CZ3 CAQ CAU HAU 120.295 1.50 +CZ3 CCA CAU HAU 120.046 1.50 +CZ3 CAU CAQ CAO 120.474 1.50 +CZ3 CAU CAQ HAQ 119.662 1.50 +CZ3 CAO CAQ HAQ 119.864 1.50 +CZ3 CAQ CAO CAR 120.060 1.50 +CZ3 CAQ CAO HAO 119.970 1.50 +CZ3 CAR CAO HAO 119.970 1.50 +CZ3 CAO CAR CAV 120.474 1.50 +CZ3 CAO CAR HAR 119.864 1.50 +CZ3 CAV CAR HAR 119.662 1.50 +CZ3 CAR CAV CCA 119.658 1.50 +CZ3 CAR CAV HAV 120.295 1.50 +CZ3 CCA CAV HAV 120.046 1.50 +CZ3 CAU CCA CAV 119.675 1.50 +CZ3 CAU CCA SBU 120.163 3.00 +CZ3 CAV CCA SBU 120.163 3.00 +CZ3 CCA SBU CCC 101.330 3.00 +CZ3 SBU CCC NBK 127.771 2.18 +CZ3 SBU CCC NCO 123.921 3.00 +CZ3 NBK CCC NCO 108.308 1.50 +CZ3 CCC NBK NBI 105.947 1.50 +CZ3 NBK NBI NBM 111.139 1.50 +CZ3 NBI NBM NCO 106.575 1.50 +CZ3 CCC NCO NBM 108.031 1.50 +CZ3 CCC NCO CBG 130.910 1.50 +CZ3 NBM NCO CBG 121.059 1.99 +CZ3 NCO CBG CCI 112.385 2.98 +CZ3 NCO CBG HBG 108.932 1.50 +CZ3 NCO CBG HBGA 108.932 1.50 +CZ3 CCI CBG HBG 108.887 1.50 +CZ3 CCI CBG HBGA 108.887 1.50 +CZ3 HBG CBG HBGA 107.932 1.50 +CZ3 CBG CCI CBC 116.765 2.42 +CZ3 CBG CCI NCM 110.546 3.00 +CZ3 CBG CCI HCI 108.006 3.00 +CZ3 CBC CCI NCM 102.525 1.50 +CZ3 CBC CCI HCI 109.579 1.81 +CZ3 NCM CCI HCI 109.896 2.03 +CZ3 CCI CBC CBA 104.723 1.63 +CZ3 CCI CBC HBC 110.787 1.50 +CZ3 CCI CBC HBCA 110.787 1.50 +CZ3 CBA CBC HBC 110.891 1.59 +CZ3 CBA CBC HBCA 110.891 1.59 +CZ3 HBC CBC HBCA 108.880 2.25 +CZ3 CBC CBA CBE 104.260 3.00 +CZ3 CBC CBA HBA 110.897 1.50 +CZ3 CBC CBA HBAA 110.897 1.50 +CZ3 CBE CBA HBA 110.794 1.50 +CZ3 CBE CBA HBAA 110.794 1.50 +CZ3 HBA CBA HBAA 108.871 1.50 +CZ3 CBA CBE NCM 102.887 1.50 +CZ3 CBA CBE HBE 111.194 1.50 +CZ3 CBA CBE HBEA 111.194 1.50 +CZ3 NCM CBE HBE 111.135 1.50 +CZ3 NCM CBE HBEA 111.135 1.50 +CZ3 HBE CBE HBEA 109.021 1.88 +CZ3 CCI NCM CBE 110.690 1.72 +CZ3 CCI NCM CBY 124.293 3.00 +CZ3 CBE NCM CBY 125.017 3.00 +CZ3 NCM CBY OAI 121.045 1.50 +CZ3 NCM CBY CCK 117.683 1.50 +CZ3 OAI CBY CCK 121.272 1.50 +CZ3 CBY CCK NBO 108.991 3.00 +CZ3 CBY CCK CCG 111.191 1.50 +CZ3 CBY CCK HCK 107.904 1.50 +CZ3 NBO CCK CCG 111.517 2.60 +CZ3 NBO CCK HCK 108.604 1.64 +CZ3 CCG CCK HCK 109.046 1.50 +CZ3 CCK NBO C 122.448 1.91 +CZ3 CCK NBO HNBO 118.581 3.00 +CZ3 C NBO HNBO 118.971 3.00 +CZ3 NBO C O 122.976 1.50 +CZ3 NBO C CA 116.593 1.82 +CZ3 O C CA 120.431 1.64 +CZ3 C CA CB 110.085 1.95 +CZ3 C CA N 112.174 2.34 +CZ3 C CA HA 108.003 2.43 +CZ3 CB CA N 109.328 3.00 +CZ3 CB CA HA 108.654 2.64 +CZ3 N CA HA 108.850 1.50 +CZ3 CA CB HB 109.550 1.50 +CZ3 CA CB HBB 109.550 1.50 +CZ3 CA CB HBD 109.550 1.50 +CZ3 HB CB HBB 109.365 1.60 +CZ3 HB CB HBD 109.365 1.60 +CZ3 HBB CB HBD 109.365 1.60 +CZ3 CA N CAA 112.451 3.00 +CZ3 CA N HN 107.482 3.00 +CZ3 CAA N HN 108.386 3.00 +CZ3 N CAA HAA 110.041 1.50 +CZ3 N CAA HAAA 110.041 1.50 +CZ3 N CAA HAAB 110.041 1.50 +CZ3 HAA CAA HAAA 109.325 3.00 +CZ3 HAA CAA HAAB 109.325 3.00 +CZ3 HAAA CAA HAAB 109.325 3.00 +CZ3 CCK CCG CAE 112.369 1.50 +CZ3 CCK CCG OBS 109.544 3.00 +CZ3 CCK CCG HCG 113.061 3.00 +CZ3 CAE CCG OBS 109.000 3.00 +CZ3 CAE CCG HCG 109.392 1.50 +CZ3 OBS CCG HCG 108.716 2.22 +CZ3 CCG CAE HAE 109.474 1.50 +CZ3 CCG CAE HAEA 109.474 1.50 +CZ3 CCG CAE HAEB 109.474 1.50 +CZ3 HAE CAE HAEA 109.425 1.50 +CZ3 HAE CAE HAEB 109.425 1.50 +CZ3 HAEA CAE HAEB 109.425 1.50 +CZ3 CCG OBS CAY 114.638 1.50 +CZ3 OBS CAY CAM 112.207 2.42 +CZ3 OBS CAY HAY 109.178 1.50 +CZ3 OBS CAY HAYA 109.178 1.50 +CZ3 CAM CAY HAY 109.651 2.03 +CZ3 CAM CAY HAYA 109.651 2.03 +CZ3 HAY CAY HAYA 108.267 1.56 +CZ3 CAY CAM CAK 180.000 3.00 +CZ3 CAM CAK CAL 180.000 3.00 +CZ3 CAK CAL CAN 180.000 3.00 +CZ3 CAL CAN CAZ 180.000 3.00 +CZ3 CAN CAZ OBT 112.207 2.42 +CZ3 CAN CAZ HAZ 109.651 2.03 +CZ3 CAN CAZ HAZA 109.651 2.03 +CZ3 OBT CAZ HAZ 109.178 1.50 +CZ3 OBT CAZ HAZA 109.178 1.50 +CZ3 HAZ CAZ HAZA 108.267 1.56 +CZ3 CAZ OBT CCH 114.638 1.50 +CZ3 OBT CCH CAF 109.000 3.00 +CZ3 OBT CCH CCL 109.544 3.00 +CZ3 OBT CCH HCH 108.716 2.22 +CZ3 CAF CCH CCL 112.369 1.50 +CZ3 CAF CCH HCH 109.392 1.50 +CZ3 CCL CCH HCH 113.061 3.00 +CZ3 CCH CAF HAF 109.474 1.50 +CZ3 CCH CAF HAFA 109.474 1.50 +CZ3 CCH CAF HAFB 109.474 1.50 +CZ3 HAF CAF HAFA 109.425 1.50 +CZ3 HAF CAF HAFB 109.425 1.50 +CZ3 HAFA CAF HAFB 109.425 1.50 +CZ3 CCH CCL NBP 111.517 2.60 +CZ3 CCH CCL CBZ 111.191 1.50 +CZ3 CCH CCL HCL 109.046 1.50 +CZ3 NBP CCL CBZ 108.991 3.00 +CZ3 NBP CCL HCL 108.604 1.64 +CZ3 CBZ CCL HCL 107.904 1.50 +CZ3 CCL NBP CBX 122.448 1.91 +CZ3 CCL NBP HNBP 118.581 3.00 +CZ3 CBX NBP HNBP 118.971 3.00 +CZ3 NBP CBX OAH 122.976 1.50 +CZ3 NBP CBX CCF 116.593 1.82 +CZ3 OAH CBX CCF 120.431 1.64 +CZ3 CBX CCF CAD 110.085 1.95 +CZ3 CBX CCF NBR 112.174 2.34 +CZ3 CBX CCF HCF 108.003 2.43 +CZ3 CAD CCF NBR 109.328 3.00 +CZ3 CAD CCF HCF 108.654 2.64 +CZ3 NBR CCF HCF 108.850 1.50 +CZ3 CCF CAD HAD 109.550 1.50 +CZ3 CCF CAD HADA 109.550 1.50 +CZ3 CCF CAD HADB 109.550 1.50 +CZ3 HAD CAD HADA 109.365 1.60 +CZ3 HAD CAD HADB 109.365 1.60 +CZ3 HADA CAD HADB 109.365 1.60 +CZ3 CCF NBR CAB 112.451 3.00 +CZ3 CCF NBR HNBR 107.482 3.00 +CZ3 CAB NBR HNBR 108.386 3.00 +CZ3 NBR CAB HAB 110.041 1.50 +CZ3 NBR CAB HABA 110.041 1.50 +CZ3 NBR CAB HABB 110.041 1.50 +CZ3 HAB CAB HABA 109.325 3.00 +CZ3 HAB CAB HABB 109.325 3.00 +CZ3 HABA CAB HABB 109.325 3.00 +CZ3 CCL CBZ OAJ 121.272 1.50 +CZ3 CCL CBZ NCN 117.683 1.50 +CZ3 OAJ CBZ NCN 121.045 1.50 +CZ3 CBZ NCN CBF 125.017 3.00 +CZ3 CBZ NCN CCJ 124.293 3.00 +CZ3 CBF NCN CCJ 110.690 1.72 +CZ3 NCN CBF CBB 102.887 1.50 +CZ3 NCN CBF HBF 111.135 1.50 +CZ3 NCN CBF HBFA 111.135 1.50 +CZ3 CBB CBF HBF 111.194 1.50 +CZ3 CBB CBF HBFA 111.194 1.50 +CZ3 HBF CBF HBFA 109.021 1.88 +CZ3 CBF CBB CBD 104.260 3.00 +CZ3 CBF CBB HBBA 110.794 1.50 +CZ3 CBF CBB HBBB 110.794 1.50 +CZ3 CBD CBB HBBA 110.897 1.50 +CZ3 CBD CBB HBBB 110.897 1.50 +CZ3 HBBA CBB HBBB 108.871 1.50 +CZ3 CBB CBD CCJ 104.723 1.63 +CZ3 CBB CBD HBDA 110.891 1.59 +CZ3 CBB CBD HBDB 110.891 1.59 +CZ3 CCJ CBD HBDA 110.787 1.50 +CZ3 CCJ CBD HBDB 110.787 1.50 +CZ3 HBDA CBD HBDB 108.880 2.25 +CZ3 NCN CCJ CBD 102.525 1.50 +CZ3 NCN CCJ CBH 110.546 3.00 +CZ3 NCN CCJ HCJ 109.896 2.03 +CZ3 CBD CCJ CBH 116.765 2.42 +CZ3 CBD CCJ HCJ 109.579 1.81 +CZ3 CBH CCJ HCJ 108.006 3.00 +CZ3 CCJ CBH NCP 112.385 2.98 +CZ3 CCJ CBH HBH 108.887 1.50 +CZ3 CCJ CBH HBHA 108.887 1.50 +CZ3 NCP CBH HBH 108.932 1.50 +CZ3 NCP CBH HBHA 108.932 1.50 +CZ3 HBH CBH HBHA 107.932 1.50 +CZ3 CBH NCP NBN 121.059 1.99 +CZ3 CBH NCP CCD 130.910 1.50 +CZ3 NBN NCP CCD 108.031 1.50 +CZ3 NCP NBN NBJ 106.575 1.50 +CZ3 NBN NBJ NBL 111.139 1.50 +CZ3 NBJ NBL CCD 105.947 1.50 +CZ3 NCP CCD NBL 108.308 1.50 +CZ3 NCP CCD SBV 123.921 3.00 +CZ3 NBL CCD SBV 127.771 2.18 +CZ3 CCD SBV CCB 101.330 3.00 +CZ3 SBV CCB CAW 120.163 3.00 +CZ3 SBV CCB CAX 120.163 3.00 +CZ3 CAW CCB CAX 119.675 1.50 +CZ3 CCB CAW CAS 119.658 1.50 +CZ3 CCB CAW HAW 120.046 1.50 +CZ3 CAS CAW HAW 120.295 1.50 +CZ3 CAW CAS CAP 120.474 1.50 +CZ3 CAW CAS HAS 119.662 1.50 +CZ3 CAP CAS HAS 119.864 1.50 +CZ3 CAS CAP CAT 120.060 1.50 +CZ3 CAS CAP HAP 119.970 1.50 +CZ3 CAT CAP HAP 119.970 1.50 +CZ3 CAP CAT CAX 120.474 1.50 +CZ3 CAP CAT HAT 119.864 1.50 +CZ3 CAX CAT HAT 119.662 1.50 +CZ3 CCB CAX CAT 119.658 1.50 +CZ3 CCB CAX HAX 120.046 1.50 +CZ3 CAT CAX HAX 120.295 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -545,75 +680,71 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CZ3 const_sp2_sp2_1 CAO CAQ CAU CCA 0.000 5.0 2 -CZ3 const_54 CAQ CAU CCA SBU 180.000 10.0 2 -CZ3 const_46 NBI NBM NCO CBG 180.000 10.0 2 -CZ3 sp2_sp3_14 CCC NCO CBG CCI -90.000 10.0 6 -CZ3 sp3_sp3_55 NCO CBG CCI CBC 180.000 10.0 3 -CZ3 sp3_sp3_2 CBA CBC CCI CBG 180.000 10.0 3 -CZ3 sp2_sp3_23 CBY NCM CCI CBG -60.000 10.0 6 -CZ3 sp3_sp3_10 CBE CBA CBC CCI -60.000 10.0 3 -CZ3 sp3_sp3_19 CBC CBA CBE NCM 60.000 10.0 3 -CZ3 sp2_sp3_4 CBY NCM CBE CBA 180.000 10.0 6 -CZ3 sp2_sp2_7 OAI CBY NCM CCI 0.000 5.0 2 -CZ3 sp2_sp3_28 OAI CBY CCK NBO 180.000 10.0 6 -CZ3 const_sp2_sp2_5 CAR CAO CAQ CAU 0.000 5.0 2 -CZ3 sp2_sp3_31 C NBO CCK CBY 0.000 10.0 6 -CZ3 sp3_sp3_64 CAE CCG CCK CBY 180.000 10.0 3 -CZ3 sp2_sp2_11 O C NBO CCK 0.000 5.0 2 -CZ3 sp2_sp3_37 NBO C CA CB 0.000 10.0 6 -CZ3 sp3_sp3_73 C CA CB HB 180.000 10.0 3 -CZ3 sp3_sp3_83 C CA N CAA -60.000 10.0 3 -CZ3 sp3_sp3_88 HAA CAA N CA 180.000 10.0 3 -CZ3 sp3_sp3_94 HAE CAE CCG CCK 180.000 10.0 3 -CZ3 sp3_sp3_103 CCK CCG OBS CAY 180.000 10.0 3 -CZ3 const_sp2_sp2_9 CAQ CAO CAR CAV 0.000 5.0 2 -CZ3 sp3_sp3_106 CAM CAY OBS CCG 180.000 10.0 3 -CZ3 sp3_sp3_109 CAK CAM CAY OBS 180.000 10.0 3 -CZ3 other_tor_1 CAL CAK CAM CAY 180.000 10.0 1 -CZ3 other_tor_2 CAM CAK CAL CAN 180.000 10.0 1 -CZ3 other_tor_3 CAK CAL CAN CAZ 180.000 10.0 1 -CZ3 sp3_sp3_112 CAL CAN CAZ OBT 180.000 10.0 3 -CZ3 sp3_sp3_115 CAN CAZ OBT CCH 180.000 10.0 3 -CZ3 sp3_sp3_118 CAF CCH OBT CAZ 180.000 10.0 3 -CZ3 sp3_sp3_121 HAF CAF CCH OBT 180.000 10.0 3 -CZ3 sp3_sp3_130 OBT CCH CCL NBP 180.000 10.0 3 -CZ3 const_13 CAO CAR CAV CCA 0.000 10.0 2 -CZ3 sp2_sp3_43 CBX NBP CCL CCH 0.000 10.0 6 -CZ3 sp2_sp3_49 OAJ CBZ CCL CCH 0.000 10.0 6 -CZ3 sp2_sp2_15 OAH CBX NBP CCL 0.000 5.0 2 -CZ3 sp2_sp3_55 NBP CBX CCF CAD 0.000 10.0 6 -CZ3 sp3_sp3_139 HAD CAD CCF CBX 180.000 10.0 3 -CZ3 sp3_sp3_149 CBX CCF NBR CAB -60.000 10.0 3 -CZ3 sp3_sp3_154 HAB CAB NBR CCF 180.000 10.0 3 -CZ3 sp2_sp2_17 CCL CBZ NCN CBF 180.000 5.0 2 -CZ3 const_18 CAR CAV CCA SBU 180.000 10.0 2 -CZ3 sp2_sp3_10 CBZ NCN CBF CBB 180.000 10.0 6 -CZ3 sp2_sp3_65 CBZ NCN CCJ CBH -60.000 10.0 6 -CZ3 sp3_sp3_28 CBD CBB CBF NCN -60.000 10.0 3 -CZ3 sp3_sp3_37 CBF CBB CBD CCJ 60.000 10.0 3 -CZ3 sp3_sp3_47 CBB CBD CCJ CBH 60.000 10.0 3 -CZ3 sp3_sp3_160 NCP CBH CCJ NCN 180.000 10.0 3 -CZ3 sp2_sp3_68 NBN NCP CBH CCJ -90.000 10.0 6 -CZ3 const_48 NBJ NBN NCP CBH 180.000 10.0 2 -CZ3 const_64 SBV CCD NCP CBH 0.000 10.0 2 -CZ3 const_49 NBL NBJ NBN NCP 0.000 10.0 2 -CZ3 const_50 NBN NBJ NBL CCD 0.000 10.0 2 -CZ3 const_52 SBV CCD NBL NBJ 180.000 10.0 2 -CZ3 sp2_sp2_1 CAU CCA SBU CCC 180.000 5.0 2 -CZ3 sp2_sp2_21 NCP CCD SBV CCB 180.000 5.0 2 -CZ3 sp2_sp2_23 CAW CCB SBV CCD 180.000 5.0 2 -CZ3 const_22 CAS CAW CCB SBV 180.000 10.0 2 -CZ3 const_66 CAT CAX CCB SBV 180.000 10.0 2 -CZ3 const_25 CAP CAS CAW CCB 0.000 10.0 2 -CZ3 const_29 CAT CAP CAS CAW 0.000 10.0 2 -CZ3 const_33 CAS CAP CAT CAX 0.000 10.0 2 -CZ3 const_37 CAP CAT CAX CCB 0.000 10.0 2 -CZ3 sp2_sp2_3 NBK CCC SBU CCA 180.000 5.0 2 -CZ3 const_60 SBU CCC NCO CBG 0.000 10.0 2 -CZ3 const_42 SBU CCC NBK NBI 180.000 10.0 2 -CZ3 const_43 NBM NBI NBK CCC 0.000 10.0 2 -CZ3 const_44 NBK NBI NBM NCO 0.000 10.0 2 +CZ3 const_0 CAO CAQ CAU CCA 0.000 0.0 1 +CZ3 const_1 CAQ CAU CCA SBU 180.000 0.0 1 +CZ3 const_2 NBI NBM NCO CBG 180.000 0.0 1 +CZ3 sp2_sp3_1 CCC NCO CBG CCI -90.000 20.0 6 +CZ3 sp3_sp3_1 NCO CBG CCI CBC 180.000 10.0 3 +CZ3 sp3_sp3_2 CBA CBC CCI CBG 180.000 10.0 3 +CZ3 sp2_sp3_2 CBY NCM CCI CBG -60.000 20.0 6 +CZ3 sp3_sp3_3 CBE CBA CBC CCI -60.000 10.0 3 +CZ3 sp3_sp3_4 CBC CBA CBE NCM 60.000 10.0 3 +CZ3 sp2_sp3_3 CBY NCM CBE CBA 180.000 20.0 6 +CZ3 sp2_sp2_1 OAI CBY NCM CCI 0.000 5.0 2 +CZ3 sp2_sp3_4 OAI CBY CCK NBO 180.000 20.0 6 +CZ3 const_3 CAR CAO CAQ CAU 0.000 0.0 1 +CZ3 sp2_sp3_5 C NBO CCK CBY 0.000 20.0 6 +CZ3 sp3_sp3_5 CAE CCG CCK CBY 180.000 10.0 3 +CZ3 sp2_sp2_2 O C NBO CCK 0.000 5.0 2 +CZ3 sp2_sp3_6 NBO C CA CB 0.000 20.0 6 +CZ3 sp3_sp3_6 C CA CB HB 180.000 10.0 3 +CZ3 sp3_sp3_7 C CA N CAA -60.000 10.0 3 +CZ3 sp3_sp3_8 HAA CAA N CA 180.000 10.0 3 +CZ3 sp3_sp3_9 HAE CAE CCG CCK 180.000 10.0 3 +CZ3 sp3_sp3_10 CCK CCG OBS CAY 180.000 10.0 3 +CZ3 const_4 CAQ CAO CAR CAV 0.000 0.0 1 +CZ3 sp3_sp3_11 CAM CAY OBS CCG 180.000 10.0 3 +CZ3 sp3_sp3_12 CAN CAZ OBT CCH 180.000 10.0 3 +CZ3 sp3_sp3_13 CAF CCH OBT CAZ 180.000 10.0 3 +CZ3 sp3_sp3_14 HAF CAF CCH OBT 180.000 10.0 3 +CZ3 sp3_sp3_15 OBT CCH CCL NBP 180.000 10.0 3 +CZ3 const_5 CAO CAR CAV CCA 0.000 0.0 1 +CZ3 sp2_sp3_7 CBX NBP CCL CCH 0.000 20.0 6 +CZ3 sp2_sp3_8 OAJ CBZ CCL CCH 0.000 20.0 6 +CZ3 sp2_sp2_3 OAH CBX NBP CCL 0.000 5.0 2 +CZ3 sp2_sp3_9 NBP CBX CCF CAD 0.000 20.0 6 +CZ3 sp3_sp3_16 HAD CAD CCF CBX 180.000 10.0 3 +CZ3 sp3_sp3_17 CBX CCF NBR CAB -60.000 10.0 3 +CZ3 sp3_sp3_18 HAB CAB NBR CCF 180.000 10.0 3 +CZ3 sp2_sp2_4 CCL CBZ NCN CBF 180.000 5.0 2 +CZ3 const_6 CAR CAV CCA SBU 180.000 0.0 1 +CZ3 sp2_sp3_10 CBZ NCN CBF CBB 180.000 20.0 6 +CZ3 sp2_sp3_11 CBZ NCN CCJ CBH -60.000 20.0 6 +CZ3 sp3_sp3_19 CBD CBB CBF NCN -60.000 10.0 3 +CZ3 sp3_sp3_20 CBF CBB CBD CCJ 60.000 10.0 3 +CZ3 sp3_sp3_21 CBB CBD CCJ CBH 60.000 10.0 3 +CZ3 sp3_sp3_22 NCP CBH CCJ NCN 180.000 10.0 3 +CZ3 sp2_sp3_12 NBN NCP CBH CCJ -90.000 20.0 6 +CZ3 const_7 NBJ NBN NCP CBH 180.000 0.0 1 +CZ3 const_8 SBV CCD NCP CBH 0.000 0.0 1 +CZ3 const_9 NBL NBJ NBN NCP 0.000 0.0 1 +CZ3 const_10 NBN NBJ NBL CCD 0.000 0.0 1 +CZ3 const_11 SBV CCD NBL NBJ 180.000 0.0 1 +CZ3 sp2_sp2_5 CAU CCA SBU CCC 180.000 5.0 2 +CZ3 sp2_sp2_6 NCP CCD SBV CCB 180.000 5.0 2 +CZ3 sp2_sp2_7 CAW CCB SBV CCD 180.000 5.0 2 +CZ3 const_12 CAS CAW CCB SBV 180.000 0.0 1 +CZ3 const_13 CAT CAX CCB SBV 180.000 0.0 1 +CZ3 const_14 CAP CAS CAW CCB 0.000 0.0 1 +CZ3 const_15 CAT CAP CAS CAW 0.000 0.0 1 +CZ3 const_16 CAS CAP CAT CAX 0.000 0.0 1 +CZ3 const_17 CAP CAT CAX CCB 0.000 0.0 1 +CZ3 sp2_sp2_8 NBK CCC SBU CCA 180.000 5.0 2 +CZ3 const_18 SBU CCC NCO CBG 0.000 0.0 1 +CZ3 const_19 SBU CCC NBK NBI 180.000 0.0 1 +CZ3 const_20 NBM NBI NBK CCC 0.000 0.0 1 +CZ3 const_21 NBK NBI NBM NCO 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -622,110 +753,153 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CZ3 chir_1 CCI NCM CBG CBC positive -CZ3 chir_2 CCK NBO CBY CCG positive -CZ3 chir_3 CA N C CB positive -CZ3 chir_4 CCG OBS CCK CAE negative -CZ3 chir_5 CCH OBT CCL CAF negative -CZ3 chir_6 CCL NBP CBZ CCH positive -CZ3 chir_7 CCF NBR CBX CAD positive -CZ3 chir_8 CCJ NCN CBH CBD positive -CZ3 chir_9 N CA CAA HN both -CZ3 chir_10 NBR CCF CAB HNBR both +CZ3 chir_1 CCI NCM CBG CBC positive +CZ3 chir_2 CCK NBO CBY CCG positive +CZ3 chir_3 CA N C CB positive +CZ3 chir_4 CCG OBS CCK CAE negative +CZ3 chir_5 CCH OBT CCL CAF negative +CZ3 chir_6 CCL NBP CBZ CCH positive +CZ3 chir_7 CCF NBR CBX CAD positive +CZ3 chir_8 CCJ NCN CBH CBD positive +CZ3 chir_9 N CA CAA HN both +CZ3 chir_10 NBR CCF CAB HNBR both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CZ3 plan-1 CAO 0.020 -CZ3 plan-1 CAQ 0.020 -CZ3 plan-1 CAR 0.020 -CZ3 plan-1 CAU 0.020 -CZ3 plan-1 CAV 0.020 -CZ3 plan-1 CCA 0.020 -CZ3 plan-1 HAO 0.020 -CZ3 plan-1 HAQ 0.020 -CZ3 plan-1 HAR 0.020 -CZ3 plan-1 HAU 0.020 -CZ3 plan-1 HAV 0.020 -CZ3 plan-1 SBU 0.020 -CZ3 plan-2 CBG 0.020 -CZ3 plan-2 CCC 0.020 -CZ3 plan-2 NBI 0.020 -CZ3 plan-2 NBK 0.020 -CZ3 plan-2 NBM 0.020 -CZ3 plan-2 NCO 0.020 -CZ3 plan-2 SBU 0.020 -CZ3 plan-3 CBH 0.020 -CZ3 plan-3 CCD 0.020 -CZ3 plan-3 NBJ 0.020 -CZ3 plan-3 NBL 0.020 -CZ3 plan-3 NBN 0.020 -CZ3 plan-3 NCP 0.020 -CZ3 plan-3 SBV 0.020 -CZ3 plan-4 CAP 0.020 -CZ3 plan-4 CAS 0.020 -CZ3 plan-4 CAT 0.020 -CZ3 plan-4 CAW 0.020 -CZ3 plan-4 CAX 0.020 -CZ3 plan-4 CCB 0.020 -CZ3 plan-4 HAP 0.020 -CZ3 plan-4 HAS 0.020 -CZ3 plan-4 HAT 0.020 -CZ3 plan-4 HAW 0.020 -CZ3 plan-4 HAX 0.020 -CZ3 plan-4 SBV 0.020 -CZ3 plan-5 CBE 0.020 -CZ3 plan-5 CBY 0.020 -CZ3 plan-5 CCI 0.020 -CZ3 plan-5 NCM 0.020 -CZ3 plan-6 CBY 0.020 -CZ3 plan-6 CCK 0.020 -CZ3 plan-6 NCM 0.020 -CZ3 plan-6 OAI 0.020 -CZ3 plan-7 C 0.020 -CZ3 plan-7 CCK 0.020 -CZ3 plan-7 HNBO 0.020 -CZ3 plan-7 NBO 0.020 -CZ3 plan-8 C 0.020 -CZ3 plan-8 CA 0.020 -CZ3 plan-8 NBO 0.020 -CZ3 plan-8 O 0.020 -CZ3 plan-9 CBX 0.020 -CZ3 plan-9 CCL 0.020 -CZ3 plan-9 HNBP 0.020 -CZ3 plan-9 NBP 0.020 -CZ3 plan-10 CBX 0.020 -CZ3 plan-10 CCF 0.020 -CZ3 plan-10 NBP 0.020 -CZ3 plan-10 OAH 0.020 -CZ3 plan-11 CBZ 0.020 -CZ3 plan-11 CCL 0.020 -CZ3 plan-11 NCN 0.020 -CZ3 plan-11 OAJ 0.020 -CZ3 plan-12 CBF 0.020 -CZ3 plan-12 CBZ 0.020 -CZ3 plan-12 CCJ 0.020 -CZ3 plan-12 NCN 0.020 +CZ3 plan-1 CAO 0.020 +CZ3 plan-1 CAQ 0.020 +CZ3 plan-1 CAR 0.020 +CZ3 plan-1 CAU 0.020 +CZ3 plan-1 CAV 0.020 +CZ3 plan-1 CCA 0.020 +CZ3 plan-1 HAO 0.020 +CZ3 plan-1 HAQ 0.020 +CZ3 plan-1 HAR 0.020 +CZ3 plan-1 HAU 0.020 +CZ3 plan-1 HAV 0.020 +CZ3 plan-1 SBU 0.020 +CZ3 plan-2 CBG 0.020 +CZ3 plan-2 CCC 0.020 +CZ3 plan-2 NBI 0.020 +CZ3 plan-2 NBK 0.020 +CZ3 plan-2 NBM 0.020 +CZ3 plan-2 NCO 0.020 +CZ3 plan-2 SBU 0.020 +CZ3 plan-3 CBH 0.020 +CZ3 plan-3 CCD 0.020 +CZ3 plan-3 NBJ 0.020 +CZ3 plan-3 NBL 0.020 +CZ3 plan-3 NBN 0.020 +CZ3 plan-3 NCP 0.020 +CZ3 plan-3 SBV 0.020 +CZ3 plan-4 CAP 0.020 +CZ3 plan-4 CAS 0.020 +CZ3 plan-4 CAT 0.020 +CZ3 plan-4 CAW 0.020 +CZ3 plan-4 CAX 0.020 +CZ3 plan-4 CCB 0.020 +CZ3 plan-4 HAP 0.020 +CZ3 plan-4 HAS 0.020 +CZ3 plan-4 HAT 0.020 +CZ3 plan-4 HAW 0.020 +CZ3 plan-4 HAX 0.020 +CZ3 plan-4 SBV 0.020 +CZ3 plan-5 CBE 0.020 +CZ3 plan-5 CBY 0.020 +CZ3 plan-5 CCI 0.020 +CZ3 plan-5 NCM 0.020 +CZ3 plan-6 CBY 0.020 +CZ3 plan-6 CCK 0.020 +CZ3 plan-6 NCM 0.020 +CZ3 plan-6 OAI 0.020 +CZ3 plan-7 C 0.020 +CZ3 plan-7 CCK 0.020 +CZ3 plan-7 HNBO 0.020 +CZ3 plan-7 NBO 0.020 +CZ3 plan-8 C 0.020 +CZ3 plan-8 CA 0.020 +CZ3 plan-8 NBO 0.020 +CZ3 plan-8 O 0.020 +CZ3 plan-9 CBX 0.020 +CZ3 plan-9 CCL 0.020 +CZ3 plan-9 HNBP 0.020 +CZ3 plan-9 NBP 0.020 +CZ3 plan-10 CBX 0.020 +CZ3 plan-10 CCF 0.020 +CZ3 plan-10 NBP 0.020 +CZ3 plan-10 OAH 0.020 +CZ3 plan-11 CBZ 0.020 +CZ3 plan-11 CCL 0.020 +CZ3 plan-11 NCN 0.020 +CZ3 plan-11 OAJ 0.020 +CZ3 plan-12 CBF 0.020 +CZ3 plan-12 CBZ 0.020 +CZ3 plan-12 CCJ 0.020 +CZ3 plan-12 NCN 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CZ3 ring-1 CAU YES +CZ3 ring-1 CAQ YES +CZ3 ring-1 CAO YES +CZ3 ring-1 CAR YES +CZ3 ring-1 CAV YES +CZ3 ring-1 CCA YES +CZ3 ring-2 CCC YES +CZ3 ring-2 NBK YES +CZ3 ring-2 NBI YES +CZ3 ring-2 NBM YES +CZ3 ring-2 NCO YES +CZ3 ring-3 CCI NO +CZ3 ring-3 CBC NO +CZ3 ring-3 CBA NO +CZ3 ring-3 CBE NO +CZ3 ring-3 NCM NO +CZ3 ring-4 NCN NO +CZ3 ring-4 CBF NO +CZ3 ring-4 CBB NO +CZ3 ring-4 CBD NO +CZ3 ring-4 CCJ NO +CZ3 ring-5 NCP YES +CZ3 ring-5 NBN YES +CZ3 ring-5 NBJ YES +CZ3 ring-5 NBL YES +CZ3 ring-5 CCD YES +CZ3 ring-6 CCB YES +CZ3 ring-6 CAW YES +CZ3 ring-6 CAS YES +CZ3 ring-6 CAP YES +CZ3 ring-6 CAT YES +CZ3 ring-6 CAX YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -CZ3 SMILES ACDLabs 10.04 O=C(N3C(Cn2nnnc2Sc1ccccc1)CCC3)C(NC(=O)C(NC)C)C(OCC#CC#CCOC(C)C(NC(=O)C(NC)C)C(=O)N4CCCC4Cn6nnnc6Sc5ccccc5)C -CZ3 SMILES_CANONICAL CACTVS 3.341 CN[C@@H](C)C(=O)N[C@@H]([C@@H](C)OCC#CC#CCO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1Cn2nnnc2Sc3ccccc3)C(=O)N4CCC[C@H]4Cn5nnnc5Sc6ccccc6 -CZ3 SMILES CACTVS 3.341 CN[CH](C)C(=O)N[CH]([CH](C)OCC#CC#CCO[CH](C)[CH](NC(=O)[CH](C)NC)C(=O)N1CCC[CH]1Cn2nnnc2Sc3ccccc3)C(=O)N4CCC[CH]4Cn5nnnc5Sc6ccccc6 -CZ3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]([C@@H](C(=O)N1CCC[C@H]1Cn2c(nnn2)Sc3ccccc3)NC(=O)[C@H](C)NC)OCC#CC#CCO[C@H](C)[C@@H](C(=O)N4CCC[C@H]4Cn5c(nnn5)Sc6ccccc6)NC(=O)[C@H](C)NC -CZ3 SMILES "OpenEye OEToolkits" 1.5.0 CC(C(C(=O)N1CCCC1Cn2c(nnn2)Sc3ccccc3)NC(=O)C(C)NC)OCC#CC#CCOC(C)C(C(=O)N4CCCC4Cn5c(nnn5)Sc6ccccc6)NC(=O)C(C)NC -CZ3 InChI InChI 1.03 InChI=1S/C46H60N14O6S2/c1-31(47-5)41(61)49-39(43(63)57-25-17-19-35(57)29-59-45(51-53-55-59)67-37-21-11-9-12-22-37)33(3)65-27-15-7-8-16-28-66-34(4)40(50-42(62)32(2)48-6)44(64)58-26-18-20-36(58)30-60-46(52-54-56-60)68-38-23-13-10-14-24-38/h9-14,21-24,31-36,39-40,47-48H,17-20,25-30H2,1-6H3,(H,49,61)(H,50,62)/t31-,32-,33+,34+,35-,36-,39-,40-/m0/s1 -CZ3 InChIKey InChI 1.03 CDUYVSXKBIKUNH-RAUIGOKHSA-N +CZ3 SMILES ACDLabs 10.04 "O=C(N3C(Cn2nnnc2Sc1ccccc1)CCC3)C(NC(=O)C(NC)C)C(OCC#CC#CCOC(C)C(NC(=O)C(NC)C)C(=O)N4CCCC4Cn6nnnc6Sc5ccccc5)C" +CZ3 SMILES_CANONICAL CACTVS 3.341 "CN[C@@H](C)C(=O)N[C@@H]([C@@H](C)OCC#CC#CCO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1Cn2nnnc2Sc3ccccc3)C(=O)N4CCC[C@H]4Cn5nnnc5Sc6ccccc6" +CZ3 SMILES CACTVS 3.341 "CN[CH](C)C(=O)N[CH]([CH](C)OCC#CC#CCO[CH](C)[CH](NC(=O)[CH](C)NC)C(=O)N1CCC[CH]1Cn2nnnc2Sc3ccccc3)C(=O)N4CCC[CH]4Cn5nnnc5Sc6ccccc6" +CZ3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]([C@@H](C(=O)N1CCC[C@H]1Cn2c(nnn2)Sc3ccccc3)NC(=O)[C@H](C)NC)OCC#CC#CCO[C@H](C)[C@@H](C(=O)N4CCC[C@H]4Cn5c(nnn5)Sc6ccccc6)NC(=O)[C@H](C)NC" +CZ3 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(C(=O)N1CCCC1Cn2c(nnn2)Sc3ccccc3)NC(=O)C(C)NC)OCC#CC#CCOC(C)C(C(=O)N4CCCC4Cn5c(nnn5)Sc6ccccc6)NC(=O)C(C)NC" +CZ3 InChI InChI 1.03 +;InChI=1S/C46H60N14O6S2/c1-31(47-5)41(61)49-39(43(63)57-25-17-19-35(57)29-59-45(51-53-55-59)67-37-21-11-9-12-22-37)33(3)65-27-15-7-8-16-28-66-34(4)40(50-42(62)32(2)48-6)44(64)58-26-18-20-36(58)30-60-46(52-54-56-60)68-38-23-13-10-14-24-38/h9-14,21-24,31-36,39-40,47-48H,17-20,25-30H2,1-6H3,(H,49,61)(H,50,62)/t31-,32-,33+,34+,35-,36-,39-,40-/m0/s1 +; +CZ3 InChIKey InChI 1.03 CDUYVSXKBIKUNH-RAUIGOKHSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CZ3 acedrg 243 "dictionary generator" -CZ3 acedrg_database 11 "data source" -CZ3 rdkit 2017.03.2 "Chemoinformatics tool" -CZ3 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CZ3 acedrg 326 "dictionary generator" +CZ3 acedrg_database 12 "data source" +CZ3 rdkit 2023.03.3 "Chemoinformatics tool" +CZ3 servalcat 0.4.120 'optimization tool' diff --git a/d/D1F.cif b/d/D1F.cif index 36110599e..09adfa326 100644 --- a/d/D1F.cif +++ b/d/D1F.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,130 +7,187 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -D1F D1F 1-(beta-D-glucopyranosyl)-5-(hept-1-yn-1-yl)pyrimidine-2,4(1H,3H)-dione NON-POLYMER 50 26 . -# +D1F D1F "1-(beta-D-glucopyranosyl)-5-(hept-1-yn-1-yl)pyrimidine-2,4(1H,3H)-dione" NON-POLYMER 50 26 . + data_comp_D1F -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -D1F N1 N NR6 0 33.769 24.265 29.143 -D1F C2 C CR6 0 32.915 25.298 29.516 -D1F O2 O O 0 31.751 25.350 29.148 -D1F N3 N NR6 0 33.424 26.282 30.335 -D1F C4 C CR6 0 34.718 26.326 30.810 -D1F O4 O O 0 35.059 27.266 31.542 -D1F C5 C CR6 0 35.587 25.251 30.405 -D1F C6 C CR16 0 35.092 24.250 29.579 -D1F C7 C CSP 0 36.954 25.210 30.851 -D1F C8 C CSP 0 38.099 25.175 31.173 -D1F C9 C CH2 0 39.486 25.107 31.649 -D1F "C1'" C CH1 0 33.296 23.177 28.258 -D1F C10 C CH2 0 40.137 23.768 31.325 -D1F C11 C CH2 0 41.589 23.671 31.752 -D1F C12 C CH2 0 42.207 22.312 31.549 -D1F C13 C CH3 0 42.469 21.975 30.101 -D1F "C2'" C CH1 0 33.847 23.289 26.836 -D1F "O2'" O OH1 0 33.376 24.500 26.244 -D1F "C3'" C CH1 0 33.407 22.094 25.999 -D1F "O3'" O OH1 0 34.027 22.147 24.714 -D1F "C4'" C CH1 0 33.758 20.787 26.694 -D1F "O4'" O OH1 0 33.223 19.684 25.962 -D1F "C5'" C CH1 0 33.193 20.779 28.120 -D1F "O5'" O O2 0 33.673 21.937 28.838 -D1F "C6'" C CH2 0 33.598 19.562 28.921 -D1F "O6'" O OH1 0 35.014 19.477 29.080 -D1F HN3 H H 0 32.870 26.937 30.573 -D1F H6 H H 0 35.653 23.541 29.307 -D1F H9 H H 0 39.493 25.247 32.622 -D1F H9A H H 0 40.001 25.831 31.230 -D1F "H1'" H H 0 32.309 23.204 28.214 -D1F H10 H H 0 40.082 23.617 30.358 -D1F H10A H H 0 39.629 23.055 31.767 -D1F H11 H H 0 41.653 23.906 32.703 -D1F H11A H H 0 42.110 24.331 31.247 -D1F H12 H H 0 41.608 21.633 31.930 -D1F H12A H H 0 43.055 22.274 32.043 -D1F H13 H H 0 42.909 21.110 30.042 -D1F H13A H H 0 43.041 22.656 29.706 -D1F H13B H H 0 41.626 21.942 29.616 -D1F "H2'" H H 0 34.835 23.314 26.869 -D1F "HO2'" H H 0 33.771 24.620 25.511 -D1F "H3'" H H 0 32.428 22.130 25.877 -D1F "HO3'" H H 0 33.667 21.575 24.214 -D1F "H4'" H H 0 34.739 20.702 26.733 -D1F "HO4'" H H 0 32.384 19.738 25.923 -D1F "H5'" H H 0 32.212 20.819 28.072 -D1F "H6'" H H 0 33.276 18.753 28.470 -D1F "H6'A" H H 0 33.178 19.603 29.805 -D1F "HO6'" H H 0 35.236 18.670 29.216 +D1F N1 N1 N NH0 0 -1.785 1.277 -1.463 +D1F C2 C2 C CR6 0 -1.931 2.375 -2.297 +D1F O2 O2 O O 0 -2.973 2.634 -2.876 +D1F N3 N3 N NH1 0 -0.829 3.182 -2.449 +D1F C4 C4 C CR6 0 0.400 2.994 -1.851 +D1F O4 O4 O O 0 1.307 3.795 -2.073 +D1F C5 C5 C CR6 0 0.513 1.877 -1.020 +D1F C6 C6 C CR16 0 -0.579 1.035 -0.836 +D1F C7 C7 C CSP 0 1.774 1.643 -0.378 +D1F C8 C8 C CSP 0 2.826 1.454 0.153 +D1F C9 C9 C CH2 0 4.117 1.235 0.808 +D1F "C1'" C1' C CH1 0 -2.938 0.361 -1.256 +D1F C10 C10 C CH2 0 4.156 -0.076 1.604 +D1F C11 C11 C CH2 0 5.308 -0.226 2.608 +D1F C12 C12 C CH2 0 6.576 -0.970 2.168 +D1F C13 C13 C CH3 0 6.716 -2.412 2.629 +D1F "C2'" C2' C CH1 0 -2.814 -0.962 -2.030 +D1F "O2'" O2' O OH1 0 -2.909 -0.657 -3.422 +D1F "C3'" C3' C CH1 0 -3.901 -1.966 -1.597 +D1F "O3'" O3' O OH1 0 -3.589 -3.223 -2.197 +D1F "C4'" C4' C CH1 0 -4.019 -2.100 -0.079 +D1F "O4'" O4' O OH1 0 -5.191 -2.880 0.161 +D1F "C5'" C5' C CH1 0 -4.095 -0.732 0.620 +D1F "O5'" O5' O O2 0 -3.033 0.136 0.169 +D1F "C6'" C6' C CH2 0 -3.939 -0.768 2.124 +D1F "O6'" O6' O OH1 0 -4.153 0.515 2.699 +D1F HN3 HN3 H H 0 -0.917 3.882 -2.977 +D1F H6 H6 H H 0 -0.501 0.276 -0.276 +D1F H9 H9 H H 0 4.289 1.990 1.409 +D1F H9A H9A H H 0 4.825 1.226 0.132 +D1F "H1'" H1' H H 0 -3.769 0.807 -1.557 +D1F H10 H10 H H 0 4.195 -0.824 0.967 +D1F H10A H10A H H 0 3.311 -0.165 2.095 +D1F H11 H11 H H 0 4.951 -0.663 3.413 +D1F H11A H11A H H 0 5.600 0.670 2.887 +D1F H12 H12 H H 0 7.344 -0.465 2.509 +D1F H12A H12A H H 0 6.636 -0.954 1.188 +D1F H13 H13 H H 0 7.553 -2.783 2.291 +D1F H13A H13A H H 0 5.968 -2.939 2.291 +D1F H13B H13B H H 0 6.719 -2.444 3.605 +D1F "H2'" H2' H H 0 -1.924 -1.358 -1.855 +D1F "HO2'" HO2' H H 0 -2.683 -1.321 -3.889 +D1F "H3'" H3' H H 0 -4.773 -1.664 -1.949 +D1F "HO3'" HO3' H H 0 -4.242 -3.754 -2.144 +D1F "H4'" H4' H H 0 -3.229 -2.601 0.261 +D1F "HO4'" HO4' H H 0 -5.196 -3.211 0.935 +D1F "H5'" H5' H H 0 -4.973 -0.311 0.402 +D1F "H6'" H6' H H 0 -3.029 -1.078 2.353 +D1F "H6'A" H6'A H H 0 -4.589 -1.406 2.510 +D1F "HO6'" HO6' H H 0 -4.060 0.466 3.539 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +D1F N1 N[6a](C[6]C[6]O[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<2>,1|C<3>,1|O<2>,2|C<4>,2|H<1>} +D1F C2 C[6a](N[6a]C[6a]C[6])(N[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>} +D1F O2 O(C[6a]N[6a]2) +D1F N3 N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<2>,1|C<3>,1|C<4>} +D1F C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +D1F O4 O(C[6a]C[6a]N[6a]) +D1F C5 C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CC){1|C<3>,1|C<4>,1|H<1>} +D1F C6 C[6a](N[6a]C[6a]C[6])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|O<1>} +D1F C7 C(C[6a]C[6a]2)(CC) +D1F C8 C(CC[6a])(CCHH) +D1F C9 C(CCHH)(CC)(H)2 +D1F "C1'" C[6](N[6a]C[6a]2)(C[6]C[6]HO)(O[6]C[6])(H){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>} +D1F C10 C(CCHH)2(H)2 +D1F C11 C(CCHH)2(H)2 +D1F C12 C(CCHH)(CH3)(H)2 +D1F C13 C(CCHH)(H)3 +D1F "C2'" C[6](C[6]N[6a]O[6]H)(C[6]C[6]HO)(OH)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +D1F "O2'" O(C[6]C[6]2H)(H) +D1F "C3'" C[6](C[6]C[6]HO)2(OH)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>} +D1F "O3'" O(C[6]C[6]2H)(H) +D1F "C4'" C[6](C[6]C[6]HO)(C[6]O[6]CH)(OH)(H){1|C<4>,1|H<1>,1|O<2>} +D1F "O4'" O(C[6]C[6]2H)(H) +D1F "C5'" C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>} +D1F "O5'" O[6](C[6]N[6a]C[6]H)(C[6]C[6]CH){1|C<4>,2|C<3>,2|H<1>,2|O<2>} +D1F "C6'" C(C[6]C[6]O[6]H)(OH)(H)2 +D1F "O6'" O(CC[6]HH)(H) +D1F HN3 H(N[6a]C[6a]2) +D1F H6 H(C[6a]C[6a]N[6a]) +D1F H9 H(CCCH) +D1F H9A H(CCCH) +D1F "H1'" H(C[6]N[6a]C[6]O[6]) +D1F H10 H(CCCH) +D1F H10A H(CCCH) +D1F H11 H(CCCH) +D1F H11A H(CCCH) +D1F H12 H(CCCH) +D1F H12A H(CCCH) +D1F H13 H(CCHH) +D1F H13A H(CCHH) +D1F H13B H(CCHH) +D1F "H2'" H(C[6]C[6]2O) +D1F "HO2'" H(OC[6]) +D1F "H3'" H(C[6]C[6]2O) +D1F "HO3'" H(OC[6]) +D1F "H4'" H(C[6]C[6]2O) +D1F "HO4'" H(OC[6]) +D1F "H5'" H(C[6]C[6]O[6]C) +D1F "H6'" H(CC[6]HO) +D1F "H6'A" H(CC[6]HO) +D1F "HO6'" H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -D1F N1 C2 SINGLE y 1.380 0.0100 1.380 0.0100 -D1F N1 C6 SINGLE y 1.377 0.0147 1.377 0.0147 -D1F N1 "C1'" SINGLE n 1.473 0.0100 1.473 0.0100 -D1F C2 O2 DOUBLE n 1.220 0.0100 1.220 0.0100 -D1F C2 N3 SINGLE y 1.374 0.0100 1.374 0.0100 -D1F N3 C4 SINGLE y 1.376 0.0151 1.376 0.0151 -D1F C4 O4 DOUBLE n 1.239 0.0100 1.239 0.0100 -D1F C4 C5 SINGLE y 1.439 0.0100 1.439 0.0100 -D1F C5 C6 DOUBLE y 1.385 0.0118 1.385 0.0118 -D1F C5 C7 SINGLE n 1.438 0.0113 1.438 0.0113 -D1F C7 C8 TRIPLE n 1.190 0.0100 1.190 0.0100 -D1F C8 C9 SINGLE n 1.468 0.0104 1.468 0.0104 -D1F C9 C10 SINGLE n 1.524 0.0200 1.524 0.0200 -D1F "C1'" "C2'" SINGLE n 1.527 0.0100 1.527 0.0100 -D1F "C1'" "O5'" SINGLE n 1.414 0.0125 1.414 0.0125 -D1F C10 C11 SINGLE n 1.517 0.0200 1.517 0.0200 -D1F C11 C12 SINGLE n 1.507 0.0200 1.507 0.0200 -D1F C12 C13 SINGLE n 1.510 0.0200 1.510 0.0200 -D1F "C2'" "O2'" SINGLE n 1.428 0.0123 1.428 0.0123 -D1F "C2'" "C3'" SINGLE n 1.521 0.0165 1.521 0.0165 -D1F "C3'" "O3'" SINGLE n 1.428 0.0100 1.428 0.0100 -D1F "C3'" "C4'" SINGLE n 1.520 0.0100 1.520 0.0100 -D1F "C4'" "O4'" SINGLE n 1.425 0.0176 1.425 0.0176 -D1F "C4'" "C5'" SINGLE n 1.524 0.0200 1.524 0.0200 -D1F "C5'" "O5'" SINGLE n 1.438 0.0168 1.438 0.0168 -D1F "C5'" "C6'" SINGLE n 1.511 0.0100 1.511 0.0100 -D1F "C6'" "O6'" SINGLE n 1.426 0.0200 1.426 0.0200 -D1F N3 HN3 SINGLE n 1.016 0.0100 0.889 0.0200 -D1F C6 H6 SINGLE n 1.082 0.0130 0.944 0.0200 -D1F C9 H9 SINGLE n 1.089 0.0100 0.983 0.0183 -D1F C9 H9A SINGLE n 1.089 0.0100 0.983 0.0183 -D1F "C1'" "H1'" SINGLE n 1.089 0.0100 0.990 0.0199 -D1F C10 H10 SINGLE n 1.089 0.0100 0.980 0.0146 -D1F C10 H10A SINGLE n 1.089 0.0100 0.980 0.0146 -D1F C11 H11 SINGLE n 1.089 0.0100 0.981 0.0163 -D1F C11 H11A SINGLE n 1.089 0.0100 0.981 0.0163 -D1F C12 H12 SINGLE n 1.089 0.0100 0.982 0.0155 -D1F C12 H12A SINGLE n 1.089 0.0100 0.982 0.0155 -D1F C13 H13 SINGLE n 1.089 0.0100 0.973 0.0157 -D1F C13 H13A SINGLE n 1.089 0.0100 0.973 0.0157 -D1F C13 H13B SINGLE n 1.089 0.0100 0.973 0.0157 -D1F "C2'" "H2'" SINGLE n 1.089 0.0100 0.989 0.0181 -D1F "O2'" "HO2'" SINGLE n 0.970 0.0120 0.841 0.0200 -D1F "C3'" "H3'" SINGLE n 1.089 0.0100 0.987 0.0200 -D1F "O3'" "HO3'" SINGLE n 0.970 0.0120 0.841 0.0200 -D1F "C4'" "H4'" SINGLE n 1.089 0.0100 0.986 0.0131 -D1F "O4'" "HO4'" SINGLE n 0.970 0.0120 0.841 0.0200 -D1F "C5'" "H5'" SINGLE n 1.089 0.0100 0.983 0.0200 -D1F "C6'" "H6'" SINGLE n 1.089 0.0100 0.980 0.0184 -D1F "C6'" "H6'A" SINGLE n 1.089 0.0100 0.980 0.0184 -D1F "O6'" "HO6'" SINGLE n 0.970 0.0120 0.848 0.0200 +D1F N1 C2 SINGLE y 1.381 0.0100 1.381 0.0100 +D1F N1 C6 SINGLE y 1.370 0.0131 1.370 0.0131 +D1F N1 "C1'" SINGLE n 1.471 0.0121 1.471 0.0121 +D1F C2 O2 DOUBLE n 1.220 0.0100 1.220 0.0100 +D1F C2 N3 SINGLE y 1.374 0.0100 1.374 0.0100 +D1F N3 C4 SINGLE y 1.381 0.0100 1.381 0.0100 +D1F C4 O4 DOUBLE n 1.231 0.0101 1.231 0.0101 +D1F C4 C5 SINGLE y 1.400 0.0148 1.400 0.0148 +D1F C5 C6 DOUBLE y 1.392 0.0151 1.392 0.0151 +D1F C5 C7 SINGLE n 1.434 0.0100 1.434 0.0100 +D1F C7 C8 TRIPLE n 1.193 0.0100 1.193 0.0100 +D1F C8 C9 SINGLE n 1.464 0.0100 1.464 0.0100 +D1F C9 C10 SINGLE n 1.523 0.0200 1.523 0.0200 +D1F "C1'" "C2'" SINGLE n 1.530 0.0100 1.530 0.0100 +D1F "C1'" "O5'" SINGLE n 1.424 0.0149 1.424 0.0149 +D1F C10 C11 SINGLE n 1.513 0.0200 1.513 0.0200 +D1F C11 C12 SINGLE n 1.520 0.0170 1.520 0.0170 +D1F C12 C13 SINGLE n 1.513 0.0200 1.513 0.0200 +D1F "C2'" "O2'" SINGLE n 1.425 0.0136 1.425 0.0136 +D1F "C2'" "C3'" SINGLE n 1.520 0.0185 1.520 0.0185 +D1F "C3'" "O3'" SINGLE n 1.426 0.0111 1.426 0.0111 +D1F "C3'" "C4'" SINGLE n 1.521 0.0100 1.521 0.0100 +D1F "C4'" "O4'" SINGLE n 1.426 0.0100 1.426 0.0100 +D1F "C4'" "C5'" SINGLE n 1.527 0.0100 1.527 0.0100 +D1F "C5'" "O5'" SINGLE n 1.435 0.0100 1.435 0.0100 +D1F "C5'" "C6'" SINGLE n 1.509 0.0100 1.509 0.0100 +D1F "C6'" "O6'" SINGLE n 1.422 0.0156 1.422 0.0156 +D1F N3 HN3 SINGLE n 1.013 0.0120 0.881 0.0200 +D1F C6 H6 SINGLE n 1.085 0.0150 0.947 0.0200 +D1F C9 H9 SINGLE n 1.092 0.0100 0.979 0.0200 +D1F C9 H9A SINGLE n 1.092 0.0100 0.979 0.0200 +D1F "C1'" "H1'" SINGLE n 1.092 0.0100 0.989 0.0152 +D1F C10 H10 SINGLE n 1.092 0.0100 0.982 0.0149 +D1F C10 H10A SINGLE n 1.092 0.0100 0.982 0.0149 +D1F C11 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +D1F C11 H11A SINGLE n 1.092 0.0100 0.982 0.0163 +D1F C12 H12 SINGLE n 1.092 0.0100 0.981 0.0155 +D1F C12 H12A SINGLE n 1.092 0.0100 0.981 0.0155 +D1F C13 H13 SINGLE n 1.092 0.0100 0.976 0.0140 +D1F C13 H13A SINGLE n 1.092 0.0100 0.976 0.0140 +D1F C13 H13B SINGLE n 1.092 0.0100 0.976 0.0140 +D1F "C2'" "H2'" SINGLE n 1.092 0.0100 0.990 0.0166 +D1F "O2'" "HO2'" SINGLE n 0.972 0.0180 0.840 0.0200 +D1F "C3'" "H3'" SINGLE n 1.092 0.0100 0.987 0.0104 +D1F "O3'" "HO3'" SINGLE n 0.972 0.0180 0.840 0.0200 +D1F "C4'" "H4'" SINGLE n 1.092 0.0100 0.995 0.0100 +D1F "O4'" "HO4'" SINGLE n 0.972 0.0180 0.840 0.0200 +D1F "C5'" "H5'" SINGLE n 1.092 0.0100 0.997 0.0100 +D1F "C6'" "H6'" SINGLE n 1.092 0.0100 0.988 0.0153 +D1F "C6'" "H6'A" SINGLE n 1.092 0.0100 0.988 0.0153 +D1F "O6'" "HO6'" SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -139,97 +195,98 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -D1F C2 N1 C6 120.513 1.50 -D1F C2 N1 "C1'" 119.743 1.50 -D1F C6 N1 "C1'" 119.743 1.50 -D1F N1 C2 O2 121.578 1.50 -D1F N1 C2 N3 117.296 1.50 -D1F O2 C2 N3 121.125 1.50 -D1F C2 N3 C4 125.156 1.50 -D1F C2 N3 HN3 116.890 1.94 -D1F C4 N3 HN3 117.953 1.81 -D1F N3 C4 O4 118.477 1.50 -D1F N3 C4 C5 117.746 2.25 -D1F O4 C4 C5 123.777 1.50 -D1F C4 C5 C6 119.816 1.50 -D1F C4 C5 C7 120.092 1.50 -D1F C6 C5 C7 120.092 1.50 -D1F N1 C6 C5 119.472 3.00 -D1F N1 C6 H6 119.418 1.56 -D1F C5 C6 H6 121.110 1.50 -D1F C5 C7 C8 177.148 2.11 -D1F C7 C8 C9 176.729 1.94 -D1F C8 C9 C10 111.839 1.50 -D1F C8 C9 H9 107.904 3.00 -D1F C8 C9 H9A 107.904 3.00 -D1F C10 C9 H9 109.246 1.50 -D1F C10 C9 H9A 109.246 1.50 -D1F H9 C9 H9A 107.879 1.85 -D1F N1 "C1'" "C2'" 112.974 1.50 -D1F N1 "C1'" "O5'" 107.388 1.50 -D1F N1 "C1'" "H1'" 107.809 1.66 -D1F "C2'" "C1'" "O5'" 110.064 1.62 -D1F "C2'" "C1'" "H1'" 108.791 1.50 -D1F "O5'" "C1'" "H1'" 108.552 1.50 -D1F C9 C10 C11 113.671 1.89 -D1F C9 C10 H10 108.651 1.50 -D1F C9 C10 H10A 108.651 1.50 -D1F C11 C10 H10 108.698 1.50 -D1F C11 C10 H10A 108.698 1.50 -D1F H10 C10 H10A 107.646 1.50 -D1F C10 C11 C12 114.362 3.00 -D1F C10 C11 H11 108.698 1.50 -D1F C10 C11 H11A 108.698 1.50 -D1F C12 C11 H11 108.653 1.50 -D1F C12 C11 H11A 108.653 1.50 -D1F H11 C11 H11A 107.646 1.50 -D1F C11 C12 C13 113.719 3.00 -D1F C11 C12 H12 108.758 1.50 -D1F C11 C12 H12A 108.758 1.50 -D1F C13 C12 H12 108.918 1.50 -D1F C13 C12 H12A 108.918 1.50 -D1F H12 C12 H12A 107.763 1.50 -D1F C12 C13 H13 109.554 1.50 -D1F C12 C13 H13A 109.554 1.50 -D1F C12 C13 H13B 109.554 1.50 -D1F H13 C13 H13A 109.380 1.50 -D1F H13 C13 H13B 109.380 1.50 -D1F H13A C13 H13B 109.380 1.50 -D1F "C1'" "C2'" "O2'" 109.334 1.86 -D1F "C1'" "C2'" "C3'" 110.123 3.00 -D1F "C1'" "C2'" "H2'" 109.340 1.50 -D1F "O2'" "C2'" "C3'" 110.081 2.02 -D1F "O2'" "C2'" "H2'" 108.790 1.50 -D1F "C3'" "C2'" "H2'" 109.166 1.50 -D1F "C2'" "O2'" "HO2'" 109.099 3.00 -D1F "C2'" "C3'" "O3'" 110.081 2.02 -D1F "C2'" "C3'" "C4'" 110.796 1.54 -D1F "C2'" "C3'" "H3'" 109.166 1.50 -D1F "O3'" "C3'" "C4'" 110.243 1.88 -D1F "O3'" "C3'" "H3'" 108.767 1.50 -D1F "C4'" "C3'" "H3'" 108.653 1.50 -D1F "C3'" "O3'" "HO3'" 108.895 2.41 -D1F "C3'" "C4'" "O4'" 110.101 1.97 -D1F "C3'" "C4'" "C5'" 110.272 1.76 -D1F "C3'" "C4'" "H4'" 109.032 1.50 -D1F "O4'" "C4'" "C5'" 109.072 2.07 -D1F "O4'" "C4'" "H4'" 109.194 1.50 -D1F "C5'" "C4'" "H4'" 109.223 1.50 -D1F "C4'" "O4'" "HO4'" 109.564 3.00 -D1F "C4'" "C5'" "O5'" 109.378 1.54 -D1F "C4'" "C5'" "C6'" 112.996 1.59 -D1F "C4'" "C5'" "H5'" 108.960 1.50 -D1F "O5'" "C5'" "C6'" 107.094 1.51 -D1F "O5'" "C5'" "H5'" 108.995 1.50 -D1F "C6'" "C5'" "H5'" 109.269 1.50 -D1F "C1'" "O5'" "C5'" 113.071 1.75 -D1F "C5'" "C6'" "O6'" 111.299 2.09 -D1F "C5'" "C6'" "H6'" 109.363 1.50 -D1F "C5'" "C6'" "H6'A" 109.363 1.50 -D1F "O6'" "C6'" "H6'" 109.265 1.50 -D1F "O6'" "C6'" "H6'A" 109.265 1.50 -D1F "H6'" "C6'" "H6'A" 108.155 1.50 -D1F "C6'" "O6'" "HO6'" 109.472 2.41 +D1F C2 N1 C6 121.175 1.50 +D1F C2 N1 "C1'" 119.217 1.50 +D1F C6 N1 "C1'" 119.607 1.50 +D1F N1 C2 O2 122.351 1.50 +D1F N1 C2 N3 116.119 1.50 +D1F O2 C2 N3 121.531 1.50 +D1F C2 N3 C4 125.485 1.50 +D1F C2 N3 HN3 117.001 1.50 +D1F C4 N3 HN3 117.514 3.00 +D1F N3 C4 O4 119.192 1.50 +D1F N3 C4 C5 116.244 1.50 +D1F O4 C4 C5 124.564 1.50 +D1F C4 C5 C6 120.084 1.78 +D1F C4 C5 C7 117.913 1.50 +D1F C6 C5 C7 122.003 1.50 +D1F N1 C6 C5 120.894 1.50 +D1F N1 C6 H6 118.713 3.00 +D1F C5 C6 H6 120.394 1.50 +D1F C5 C7 C8 180.000 3.00 +D1F C7 C8 C9 180.000 3.00 +D1F C8 C9 C10 112.171 2.35 +D1F C8 C9 H9 108.951 3.00 +D1F C8 C9 H9A 108.951 3.00 +D1F C10 C9 H9 109.283 1.50 +D1F C10 C9 H9A 109.283 1.50 +D1F H9 C9 H9A 107.484 3.00 +D1F N1 "C1'" "C2'" 112.576 2.27 +D1F N1 "C1'" "O5'" 105.425 1.50 +D1F N1 "C1'" "H1'" 109.456 1.50 +D1F "C2'" "C1'" "O5'" 110.891 3.00 +D1F "C2'" "C1'" "H1'" 108.671 1.50 +D1F "O5'" "C1'" "H1'" 109.436 1.50 +D1F C9 C10 C11 113.762 2.39 +D1F C9 C10 H10 108.822 1.50 +D1F C9 C10 H10A 108.822 1.50 +D1F C11 C10 H10 108.648 1.50 +D1F C11 C10 H10A 108.648 1.50 +D1F H10 C10 H10A 107.566 1.82 +D1F C10 C11 C12 114.717 3.00 +D1F C10 C11 H11 108.648 1.50 +D1F C10 C11 H11A 108.648 1.50 +D1F C12 C11 H11 108.530 2.67 +D1F C12 C11 H11A 108.530 2.67 +D1F H11 C11 H11A 107.566 1.82 +D1F C11 C12 C13 114.014 3.00 +D1F C11 C12 H12 108.682 2.59 +D1F C11 C12 H12A 108.682 2.59 +D1F C13 C12 H12 108.861 1.94 +D1F C13 C12 H12A 108.861 1.94 +D1F H12 C12 H12A 107.740 2.11 +D1F C12 C13 H13 109.544 1.50 +D1F C12 C13 H13A 109.544 1.50 +D1F C12 C13 H13B 109.544 1.50 +D1F H13 C13 H13A 109.381 1.50 +D1F H13 C13 H13B 109.381 1.50 +D1F H13A C13 H13B 109.381 1.50 +D1F "C1'" "C2'" "O2'" 108.927 3.00 +D1F "C1'" "C2'" "C3'" 110.082 3.00 +D1F "C1'" "C2'" "H2'" 109.051 1.50 +D1F "O2'" "C2'" "C3'" 110.103 3.00 +D1F "O2'" "C2'" "H2'" 108.741 1.57 +D1F "C3'" "C2'" "H2'" 109.180 1.50 +D1F "C2'" "O2'" "HO2'" 109.051 3.00 +D1F "C2'" "C3'" "O3'" 110.103 3.00 +D1F "C2'" "C3'" "C4'" 110.727 2.39 +D1F "C2'" "C3'" "H3'" 109.180 1.50 +D1F "O3'" "C3'" "C4'" 110.389 3.00 +D1F "O3'" "C3'" "H3'" 108.720 1.50 +D1F "C4'" "C3'" "H3'" 108.537 1.50 +D1F "C3'" "O3'" "HO3'" 109.046 3.00 +D1F "C3'" "C4'" "O4'" 110.004 3.00 +D1F "C3'" "C4'" "C5'" 110.197 3.00 +D1F "C3'" "C4'" "H4'" 109.132 1.52 +D1F "O4'" "C4'" "C5'" 109.329 3.00 +D1F "O4'" "C4'" "H4'" 109.149 2.76 +D1F "C5'" "C4'" "H4'" 109.252 1.51 +D1F "C4'" "O4'" "HO4'" 109.495 3.00 +D1F "C4'" "C5'" "O5'" 109.450 2.26 +D1F "C4'" "C5'" "C6'" 112.967 2.47 +D1F "C4'" "C5'" "H5'" 108.992 1.59 +D1F "O5'" "C5'" "C6'" 107.035 2.55 +D1F "O5'" "C5'" "H5'" 108.974 1.50 +D1F "C6'" "C5'" "H5'" 109.276 1.50 +D1F "C1'" "O5'" "C5'" 112.188 1.87 +D1F "C5'" "C6'" "O6'" 111.292 3.00 +D1F "C5'" "C6'" "H6'" 109.349 1.50 +D1F "C5'" "C6'" "H6'A" 109.349 1.50 +D1F "O6'" "C6'" "H6'" 109.225 1.50 +D1F "O6'" "C6'" "H6'A" 109.225 1.50 +D1F "H6'" "C6'" "H6'A" 108.216 1.55 +D1F "C6'" "O6'" "HO6'" 109.424 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -240,31 +297,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -D1F const_sp2_sp2_3 O2 C2 N1 C6 180.000 5.0 2 -D1F sp2_sp3_1 C2 N1 "C1'" "C2'" 150.000 10.0 6 -D1F const_21 C5 C6 N1 C2 0.000 10.0 2 -D1F sp3_sp3_43 C11 C10 C9 C8 180.000 10.0 3 -D1F sp3_sp3_5 N1 "C1'" "C2'" "O2'" -60.000 10.0 3 -D1F sp3_sp3_53 N1 "C1'" "O5'" "C5'" 60.000 10.0 3 -D1F sp3_sp3_55 C9 C10 C11 C12 180.000 10.0 3 -D1F sp3_sp3_64 C10 C11 C12 C13 180.000 10.0 3 -D1F sp3_sp3_73 C11 C12 C13 H13 180.000 10.0 3 -D1F sp3_sp3_82 "C1'" "C2'" "O2'" "HO2'" 180.000 10.0 3 -D1F sp3_sp3_14 "O2'" "C2'" "C3'" "O3'" 180.000 10.0 3 -D1F sp3_sp3_85 "C2'" "C3'" "O3'" "HO3'" 180.000 10.0 3 -D1F sp3_sp3_23 "O3'" "C3'" "C4'" "O4'" -60.000 10.0 3 -D1F const_sp2_sp2_7 O2 C2 N3 C4 180.000 5.0 2 -D1F sp3_sp3_88 "C3'" "C4'" "O4'" "HO4'" 180.000 10.0 3 -D1F sp3_sp3_32 "O4'" "C4'" "C5'" "C6'" 180.000 10.0 3 -D1F sp3_sp3_38 "C6'" "C5'" "O5'" "C1'" -60.000 10.0 3 -D1F sp3_sp3_91 "C4'" "C5'" "C6'" "O6'" 180.000 10.0 3 -D1F sp3_sp3_100 "C5'" "C6'" "O6'" "HO6'" 180.000 10.0 3 -D1F const_11 O4 C4 N3 C2 180.000 10.0 2 -D1F const_16 O4 C4 C5 C7 0.000 10.0 2 -D1F const_19 C7 C5 C6 N1 180.000 10.0 2 -D1F other_tor_1 C8 C7 C5 C4 90.000 10.0 1 -D1F other_tor_3 C5 C7 C8 C9 180.000 10.0 1 -D1F sp3_sp3_40 C7 C8 C9 C10 180.000 10.0 3 +D1F const_0 O2 C2 N1 C6 180.000 0.0 1 +D1F sp2_sp3_1 C2 N1 "C1'" "C2'" 150.000 20.0 6 +D1F const_1 C5 C6 N1 C2 0.000 0.0 1 +D1F sp3_sp3_1 C11 C10 C9 C8 180.000 10.0 3 +D1F sp3_sp3_2 N1 "C1'" "C2'" "O2'" -60.000 10.0 3 +D1F sp3_sp3_3 N1 "C1'" "O5'" "C5'" 60.000 10.0 3 +D1F sp3_sp3_4 C9 C10 C11 C12 180.000 10.0 3 +D1F sp3_sp3_5 C10 C11 C12 C13 180.000 10.0 3 +D1F sp3_sp3_6 C11 C12 C13 H13 180.000 10.0 3 +D1F sp3_sp3_7 "C1'" "C2'" "O2'" "HO2'" 180.000 10.0 3 +D1F sp3_sp3_8 "O2'" "C2'" "C3'" "O3'" 180.000 10.0 3 +D1F sp3_sp3_9 "C2'" "C3'" "O3'" "HO3'" 180.000 10.0 3 +D1F sp3_sp3_10 "O3'" "C3'" "C4'" "O4'" -60.000 10.0 3 +D1F const_2 O2 C2 N3 C4 180.000 0.0 1 +D1F sp3_sp3_11 "C3'" "C4'" "O4'" "HO4'" 180.000 10.0 3 +D1F sp3_sp3_12 "O4'" "C4'" "C5'" "C6'" 180.000 10.0 3 +D1F sp3_sp3_13 "C6'" "C5'" "O5'" "C1'" -60.000 10.0 3 +D1F sp3_sp3_14 "C4'" "C5'" "C6'" "O6'" 180.000 10.0 3 +D1F sp3_sp3_15 "C5'" "C6'" "O6'" "HO6'" 180.000 10.0 3 +D1F const_3 O4 C4 N3 C2 180.000 0.0 1 +D1F const_4 O4 C4 C5 C7 0.000 0.0 1 +D1F const_5 C7 C5 C6 N1 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -273,47 +328,68 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -D1F chir_1 "C1'" "O5'" N1 "C2'" negative -D1F chir_2 "C2'" "O2'" "C1'" "C3'" negative -D1F chir_3 "C3'" "O3'" "C2'" "C4'" positive -D1F chir_4 "C4'" "O4'" "C5'" "C3'" positive -D1F chir_5 "C5'" "O5'" "C4'" "C6'" negative +D1F chir_1 "C1'" "O5'" N1 "C2'" negative +D1F chir_2 "C2'" "O2'" "C1'" "C3'" negative +D1F chir_3 "C3'" "O3'" "C2'" "C4'" positive +D1F chir_4 "C4'" "O4'" "C5'" "C3'" positive +D1F chir_5 "C5'" "O5'" "C4'" "C6'" negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -D1F plan-1 "C1'" 0.020 -D1F plan-1 C2 0.020 -D1F plan-1 C4 0.020 -D1F plan-1 C5 0.020 -D1F plan-1 C6 0.020 -D1F plan-1 C7 0.020 -D1F plan-1 H6 0.020 -D1F plan-1 HN3 0.020 -D1F plan-1 N1 0.020 -D1F plan-1 N3 0.020 -D1F plan-1 O2 0.020 -D1F plan-1 O4 0.020 +D1F plan-1 "C1'" 0.020 +D1F plan-1 C2 0.020 +D1F plan-1 C4 0.020 +D1F plan-1 C5 0.020 +D1F plan-1 C6 0.020 +D1F plan-1 C7 0.020 +D1F plan-1 H6 0.020 +D1F plan-1 HN3 0.020 +D1F plan-1 N1 0.020 +D1F plan-1 N3 0.020 +D1F plan-1 O2 0.020 +D1F plan-1 O4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +D1F ring-1 N1 YES +D1F ring-1 C2 YES +D1F ring-1 N3 YES +D1F ring-1 C4 YES +D1F ring-1 C5 YES +D1F ring-1 C6 YES +D1F ring-2 C1' NO +D1F ring-2 C2' NO +D1F ring-2 C3' NO +D1F ring-2 C4' NO +D1F ring-2 C5' NO +D1F ring-2 O5' NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -D1F SMILES ACDLabs 12.01 O=C1NC(=O)N(C=C1C#CCCCCC)C2OC(C(O)C(O)C2O)CO -D1F InChI InChI 1.03 InChI=1S/C17H24N2O7/c1-2-3-4-5-6-7-10-8-19(17(25)18-15(10)24)16-14(23)13(22)12(21)11(9-20)26-16/h8,11-14,16,20-23H,2-5,9H2,1H3,(H,18,24,25)/t11-,12-,13+,14-,16-/m1/s1 -D1F InChIKey InChI 1.03 ZIAKFTYLGUACKB-XYFZXANASA-N -D1F SMILES_CANONICAL CACTVS 3.370 CCCCCC#CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)NC1=O -D1F SMILES CACTVS 3.370 CCCCCC#CC1=CN([CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)C(=O)NC1=O -D1F SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CCCCCC#CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O -D1F SMILES "OpenEye OEToolkits" 1.7.6 CCCCCC#CC1=CN(C(=O)NC1=O)C2C(C(C(C(O2)CO)O)O)O +D1F SMILES ACDLabs 12.01 "O=C1NC(=O)N(C=C1C#CCCCCC)C2OC(C(O)C(O)C2O)CO" +D1F InChI InChI 1.03 "InChI=1S/C17H24N2O7/c1-2-3-4-5-6-7-10-8-19(17(25)18-15(10)24)16-14(23)13(22)12(21)11(9-20)26-16/h8,11-14,16,20-23H,2-5,9H2,1H3,(H,18,24,25)/t11-,12-,13+,14-,16-/m1/s1" +D1F InChIKey InChI 1.03 ZIAKFTYLGUACKB-XYFZXANASA-N +D1F SMILES_CANONICAL CACTVS 3.370 "CCCCCC#CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)NC1=O" +D1F SMILES CACTVS 3.370 "CCCCCC#CC1=CN([CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)C(=O)NC1=O" +D1F SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCC#CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O" +D1F SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCC#CC1=CN(C(=O)NC1=O)C2C(C(C(C(O2)CO)O)O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -D1F acedrg 243 "dictionary generator" -D1F acedrg_database 11 "data source" -D1F rdkit 2017.03.2 "Chemoinformatics tool" -D1F refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +D1F acedrg 326 "dictionary generator" +D1F acedrg_database 12 "data source" +D1F rdkit 2023.03.3 "Chemoinformatics tool" +D1F servalcat 0.4.120 'optimization tool' diff --git a/d/D1J.cif b/d/D1J.cif index 45dc2ef99..c5b6d1092 100644 --- a/d/D1J.cif +++ b/d/D1J.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,118 +7,169 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -D1J D1J 1-(beta-D-glucopyranosyl)-5-(pent-1-yn-1-yl)pyrimidine-2,4(1H,3H)-dione NON-POLYMER 44 24 . -# +D1J D1J "1-(beta-D-glucopyranosyl)-5-(pent-1-yn-1-yl)pyrimidine-2,4(1H,3H)-dione" NON-POLYMER 44 24 . + data_comp_D1J -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -D1J N1 N NR6 0 33.417 23.532 29.441 -D1J C2 C CR6 0 32.508 24.171 30.278 -D1J O2 O O 0 31.303 24.142 30.079 -D1J N3 N NR6 0 33.012 24.851 31.364 -D1J C4 C CR6 0 34.350 24.951 31.686 -D1J O4 O O 0 34.680 25.594 32.693 -D1J C5 C CR6 0 35.273 24.285 30.804 -D1J C6 C CR16 0 34.783 23.594 29.704 -D1J C7 C CSP 0 36.688 24.331 31.057 -D1J C8 C CSP 0 37.854 24.316 31.295 -D1J C9 C CH2 0 39.280 24.224 31.629 -D1J "C1'" C CH1 0 32.958 22.782 28.251 -D1J C10 C CH2 0 40.019 23.241 30.726 -D1J C11 C CH3 0 41.501 23.166 31.015 -D1J "C2'" C CH1 0 33.391 23.423 26.932 -D1J "O2'" O OH1 0 32.817 24.726 26.827 -D1J "C3'" C CH1 0 32.942 22.556 25.762 -D1J "O3'" O OH1 0 33.438 23.098 24.538 -D1J "C4'" C CH1 0 33.426 21.123 25.931 -D1J "O4'" O OH1 0 32.880 20.299 24.902 -D1J "C5'" C CH1 0 33.005 20.576 27.302 -D1J "O5'" O O2 0 33.471 21.463 28.344 -D1J "C6'" C CH2 0 33.570 19.205 27.601 -D1J "O6'" O OH1 0 34.996 19.217 27.645 -D1J HN3 H H 0 32.423 25.256 31.896 -D1J H6 H H 0 35.377 23.153 29.117 -D1J H19 H H 0 39.369 23.938 32.565 -D1J H29 H H 0 39.685 25.116 31.541 -D1J "H1'" H H 0 31.972 22.730 28.263 -D1J H110 H H 0 39.890 23.508 29.792 -D1J H210 H H 0 39.628 22.349 30.839 -D1J H111 H H 0 41.925 22.559 30.385 -D1J H211 H H 0 41.640 22.841 31.921 -D1J H311 H H 0 41.895 24.052 30.926 -D1J "H2'" H H 0 34.376 23.506 26.912 -D1J "HO2'" H H 0 33.295 25.273 27.251 -D1J "H3'" H H 0 31.955 22.551 25.726 -D1J "HO3'" H H 0 33.011 23.800 24.358 -D1J "H4'" H H 0 34.409 21.111 25.865 -D1J "HO4'" H H 0 32.039 20.291 24.947 -D1J "H5'" H H 0 32.023 20.532 27.337 -D1J "H16'" H H 0 33.274 18.574 26.913 -D1J "H26'" H H 0 33.225 18.896 28.464 -D1J "HO6'" H H 0 35.291 18.439 27.482 +D1J N1 N1 N NH0 0 33.412 23.559 29.435 +D1J C2 C2 C CR6 0 32.539 24.302 30.215 +D1J O2 O2 O O 0 31.342 24.369 29.989 +D1J N3 N3 N NH1 0 33.087 24.974 31.281 +D1J C4 C4 C CR6 0 34.420 24.977 31.637 +D1J O4 O4 O O 0 34.780 25.625 32.619 +D1J C5 C5 C CR6 0 35.271 24.220 30.829 +D1J C6 C6 C CR16 0 34.758 23.522 29.740 +D1J C7 C7 C CSP 0 36.665 24.198 31.163 +D1J C8 C8 C CSP 0 37.825 24.200 31.443 +D1J C9 C9 C CH2 0 39.247 24.218 31.789 +D1J "C1'" C1' C CH1 0 32.885 22.810 28.264 +D1J C10 C10 C CH2 0 40.078 23.357 30.858 +D1J C11 C11 C CH3 0 41.569 23.374 31.104 +D1J "C2'" C2' C CH1 0 33.215 23.472 26.914 +D1J "O2'" O2' O OH1 0 32.484 24.690 26.767 +D1J "C3'" C3' C CH1 0 32.867 22.543 25.733 +D1J "O3'" O3' O OH1 0 33.412 23.061 24.520 +D1J "C4'" C4' C CH1 0 33.388 21.119 25.918 +D1J "O4'" O4' O OH1 0 32.803 20.338 24.875 +D1J "C5'" C5' C CH1 0 33.046 20.551 27.306 +D1J "O5'" O5' O O2 0 33.433 21.475 28.348 +D1J "C6'" C6' C CH2 0 33.733 19.252 27.668 +D1J "O6'" O6' O OH1 0 35.149 19.377 27.768 +D1J HN3 HN3 H H 0 32.536 25.446 31.781 +D1J H6 H6 H H 0 35.337 23.014 29.190 +D1J H19 H19 H H 0 39.361 23.895 32.707 +D1J H29 H29 H H 0 39.574 25.142 31.746 +D1J "H1'" H1' H H 0 31.899 22.746 28.333 +D1J H110 H110 H H 0 39.910 23.651 29.936 +D1J H210 H210 H H 0 39.761 22.430 30.932 +D1J H111 H111 H H 0 42.012 22.788 30.461 +D1J H211 H211 H H 0 41.756 23.060 32.010 +D1J H311 H311 H H 0 41.908 24.283 31.000 +D1J "H2'" H2' H H 0 34.182 23.680 26.883 +D1J "HO2'" HO2' H H 0 32.781 25.283 27.287 +D1J "H3'" H3' H H 0 31.885 22.502 25.638 +D1J "HO3'" HO3' H H 0 33.011 23.764 24.284 +D1J "H4'" H4' H H 0 34.376 21.121 25.797 +D1J "HO4'" HO4' H H 0 33.224 19.621 24.744 +D1J "H5'" H5' H H 0 32.060 20.407 27.353 +D1J "H16'" H16' H H 0 33.380 18.934 28.535 +D1J "H26'" H26' H H 0 33.519 18.569 26.986 +D1J "HO6'" HO6' H H 0 35.484 18.627 27.971 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +D1J N1 N[6a](C[6]C[6]O[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<2>,1|C<3>,1|O<2>,2|C<4>,2|H<1>} +D1J C2 C[6a](N[6a]C[6a]C[6])(N[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>} +D1J O2 O(C[6a]N[6a]2) +D1J N3 N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<2>,1|C<3>,1|C<4>} +D1J C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +D1J O4 O(C[6a]C[6a]N[6a]) +D1J C5 C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CC){1|C<3>,1|C<4>,1|H<1>} +D1J C6 C[6a](N[6a]C[6a]C[6])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|O<1>} +D1J C7 C(C[6a]C[6a]2)(CC) +D1J C8 C(CC[6a])(CCHH) +D1J C9 C(CCHH)(CC)(H)2 +D1J "C1'" C[6](N[6a]C[6a]2)(C[6]C[6]HO)(O[6]C[6])(H){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>} +D1J C10 C(CCHH)(CH3)(H)2 +D1J C11 C(CCHH)(H)3 +D1J "C2'" C[6](C[6]N[6a]O[6]H)(C[6]C[6]HO)(OH)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +D1J "O2'" O(C[6]C[6]2H)(H) +D1J "C3'" C[6](C[6]C[6]HO)2(OH)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>} +D1J "O3'" O(C[6]C[6]2H)(H) +D1J "C4'" C[6](C[6]C[6]HO)(C[6]O[6]CH)(OH)(H){1|C<4>,1|H<1>,1|O<2>} +D1J "O4'" O(C[6]C[6]2H)(H) +D1J "C5'" C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>} +D1J "O5'" O[6](C[6]N[6a]C[6]H)(C[6]C[6]CH){1|C<4>,2|C<3>,2|H<1>,2|O<2>} +D1J "C6'" C(C[6]C[6]O[6]H)(OH)(H)2 +D1J "O6'" O(CC[6]HH)(H) +D1J HN3 H(N[6a]C[6a]2) +D1J H6 H(C[6a]C[6a]N[6a]) +D1J H19 H(CCCH) +D1J H29 H(CCCH) +D1J "H1'" H(C[6]N[6a]C[6]O[6]) +D1J H110 H(CCCH) +D1J H210 H(CCCH) +D1J H111 H(CCHH) +D1J H211 H(CCHH) +D1J H311 H(CCHH) +D1J "H2'" H(C[6]C[6]2O) +D1J "HO2'" H(OC[6]) +D1J "H3'" H(C[6]C[6]2O) +D1J "HO3'" H(OC[6]) +D1J "H4'" H(C[6]C[6]2O) +D1J "HO4'" H(OC[6]) +D1J "H5'" H(C[6]C[6]O[6]C) +D1J "H16'" H(CC[6]HO) +D1J "H26'" H(CC[6]HO) +D1J "HO6'" H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -D1J "C3'" "O3'" SINGLE n 1.428 0.0100 1.428 0.0100 -D1J "C4'" "O4'" SINGLE n 1.425 0.0176 1.425 0.0176 -D1J "C3'" "C4'" SINGLE n 1.520 0.0100 1.520 0.0100 -D1J "C2'" "C3'" SINGLE n 1.521 0.0165 1.521 0.0165 -D1J "C4'" "C5'" SINGLE n 1.524 0.0200 1.524 0.0200 -D1J "C2'" "O2'" SINGLE n 1.428 0.0123 1.428 0.0123 -D1J "C1'" "C2'" SINGLE n 1.527 0.0100 1.527 0.0100 -D1J "C6'" "O6'" SINGLE n 1.426 0.0200 1.426 0.0200 -D1J "C5'" "C6'" SINGLE n 1.511 0.0100 1.511 0.0100 -D1J "C5'" "O5'" SINGLE n 1.438 0.0168 1.438 0.0168 -D1J "C1'" "O5'" SINGLE n 1.414 0.0125 1.414 0.0125 -D1J N1 "C1'" SINGLE n 1.473 0.0100 1.473 0.0100 -D1J N1 C6 SINGLE y 1.377 0.0147 1.377 0.0147 -D1J N1 C2 SINGLE y 1.380 0.0100 1.380 0.0100 -D1J C5 C6 DOUBLE y 1.385 0.0118 1.385 0.0118 -D1J C2 O2 DOUBLE n 1.220 0.0100 1.220 0.0100 -D1J C2 N3 SINGLE y 1.374 0.0100 1.374 0.0100 -D1J C5 C7 SINGLE n 1.438 0.0113 1.438 0.0113 -D1J C4 C5 SINGLE y 1.439 0.0100 1.439 0.0100 -D1J C7 C8 TRIPLE n 1.190 0.0100 1.190 0.0100 -D1J C8 C9 SINGLE n 1.468 0.0104 1.468 0.0104 -D1J N3 C4 SINGLE y 1.376 0.0151 1.376 0.0151 -D1J C4 O4 DOUBLE n 1.239 0.0100 1.239 0.0100 -D1J C9 C10 SINGLE n 1.526 0.0105 1.526 0.0105 -D1J C10 C11 SINGLE n 1.511 0.0200 1.511 0.0200 -D1J N3 HN3 SINGLE n 1.016 0.0100 0.889 0.0200 -D1J C6 H6 SINGLE n 1.082 0.0130 0.944 0.0200 -D1J C9 H19 SINGLE n 1.089 0.0100 0.983 0.0183 -D1J C9 H29 SINGLE n 1.089 0.0100 0.983 0.0183 -D1J "C1'" "H1'" SINGLE n 1.089 0.0100 0.990 0.0199 -D1J C10 H110 SINGLE n 1.089 0.0100 0.980 0.0146 -D1J C10 H210 SINGLE n 1.089 0.0100 0.980 0.0146 -D1J C11 H111 SINGLE n 1.089 0.0100 0.973 0.0157 -D1J C11 H211 SINGLE n 1.089 0.0100 0.973 0.0157 -D1J C11 H311 SINGLE n 1.089 0.0100 0.973 0.0157 -D1J "C2'" "H2'" SINGLE n 1.089 0.0100 0.989 0.0181 -D1J "O2'" "HO2'" SINGLE n 0.970 0.0120 0.841 0.0200 -D1J "C3'" "H3'" SINGLE n 1.089 0.0100 0.987 0.0200 -D1J "O3'" "HO3'" SINGLE n 0.970 0.0120 0.841 0.0200 -D1J "C4'" "H4'" SINGLE n 1.089 0.0100 0.986 0.0131 -D1J "O4'" "HO4'" SINGLE n 0.970 0.0120 0.841 0.0200 -D1J "C5'" "H5'" SINGLE n 1.089 0.0100 0.983 0.0200 -D1J "C6'" "H16'" SINGLE n 1.089 0.0100 0.980 0.0184 -D1J "C6'" "H26'" SINGLE n 1.089 0.0100 0.980 0.0184 -D1J "O6'" "HO6'" SINGLE n 0.970 0.0120 0.848 0.0200 +D1J "C3'" "O3'" SINGLE n 1.426 0.0111 1.426 0.0111 +D1J "C4'" "O4'" SINGLE n 1.426 0.0100 1.426 0.0100 +D1J "C3'" "C4'" SINGLE n 1.521 0.0100 1.521 0.0100 +D1J "C2'" "C3'" SINGLE n 1.520 0.0185 1.520 0.0185 +D1J "C4'" "C5'" SINGLE n 1.527 0.0100 1.527 0.0100 +D1J "C2'" "O2'" SINGLE n 1.425 0.0136 1.425 0.0136 +D1J "C1'" "C2'" SINGLE n 1.530 0.0100 1.530 0.0100 +D1J "C6'" "O6'" SINGLE n 1.422 0.0156 1.422 0.0156 +D1J "C5'" "C6'" SINGLE n 1.509 0.0100 1.509 0.0100 +D1J "C5'" "O5'" SINGLE n 1.435 0.0100 1.435 0.0100 +D1J "C1'" "O5'" SINGLE n 1.424 0.0149 1.424 0.0149 +D1J N1 "C1'" SINGLE n 1.471 0.0121 1.471 0.0121 +D1J N1 C6 SINGLE y 1.370 0.0131 1.370 0.0131 +D1J N1 C2 SINGLE y 1.381 0.0100 1.381 0.0100 +D1J C5 C6 DOUBLE y 1.392 0.0151 1.392 0.0151 +D1J C2 O2 DOUBLE n 1.220 0.0100 1.220 0.0100 +D1J C2 N3 SINGLE y 1.374 0.0100 1.374 0.0100 +D1J C5 C7 SINGLE n 1.434 0.0100 1.434 0.0100 +D1J C4 C5 SINGLE y 1.400 0.0148 1.400 0.0148 +D1J C7 C8 TRIPLE n 1.193 0.0100 1.193 0.0100 +D1J C8 C9 SINGLE n 1.464 0.0100 1.464 0.0100 +D1J N3 C4 SINGLE y 1.381 0.0100 1.381 0.0100 +D1J C4 O4 DOUBLE n 1.231 0.0101 1.231 0.0101 +D1J C9 C10 SINGLE n 1.508 0.0200 1.508 0.0200 +D1J C10 C11 SINGLE n 1.504 0.0200 1.504 0.0200 +D1J N3 HN3 SINGLE n 1.013 0.0120 0.881 0.0200 +D1J C6 H6 SINGLE n 1.085 0.0150 0.947 0.0200 +D1J C9 H19 SINGLE n 1.092 0.0100 0.979 0.0200 +D1J C9 H29 SINGLE n 1.092 0.0100 0.979 0.0200 +D1J "C1'" "H1'" SINGLE n 1.092 0.0100 0.989 0.0152 +D1J C10 H110 SINGLE n 1.092 0.0100 0.982 0.0151 +D1J C10 H210 SINGLE n 1.092 0.0100 0.982 0.0151 +D1J C11 H111 SINGLE n 1.092 0.0100 0.976 0.0140 +D1J C11 H211 SINGLE n 1.092 0.0100 0.976 0.0140 +D1J C11 H311 SINGLE n 1.092 0.0100 0.976 0.0140 +D1J "C2'" "H2'" SINGLE n 1.092 0.0100 0.990 0.0166 +D1J "O2'" "HO2'" SINGLE n 0.972 0.0180 0.840 0.0200 +D1J "C3'" "H3'" SINGLE n 1.092 0.0100 0.987 0.0104 +D1J "O3'" "HO3'" SINGLE n 0.972 0.0180 0.840 0.0200 +D1J "C4'" "H4'" SINGLE n 1.092 0.0100 0.995 0.0100 +D1J "O4'" "HO4'" SINGLE n 0.972 0.0180 0.840 0.0200 +D1J "C5'" "H5'" SINGLE n 1.092 0.0100 0.997 0.0100 +D1J "C6'" "H16'" SINGLE n 1.092 0.0100 0.988 0.0153 +D1J "C6'" "H26'" SINGLE n 1.092 0.0100 0.988 0.0153 +D1J "O6'" "HO6'" SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -127,85 +177,86 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -D1J "C1'" N1 C6 119.743 1.50 -D1J "C1'" N1 C2 119.743 1.50 -D1J C6 N1 C2 120.513 1.50 -D1J N1 C2 O2 121.578 1.50 -D1J N1 C2 N3 117.296 1.50 -D1J O2 C2 N3 121.125 1.50 -D1J C2 N3 C4 125.156 1.50 -D1J C2 N3 HN3 116.890 1.94 -D1J C4 N3 HN3 117.953 1.81 -D1J C5 C4 N3 117.746 2.25 -D1J C5 C4 O4 123.777 1.50 -D1J N3 C4 O4 118.477 1.50 -D1J C6 C5 C7 120.092 1.50 -D1J C6 C5 C4 119.816 1.50 -D1J C7 C5 C4 120.092 1.50 -D1J N1 C6 C5 119.472 3.00 -D1J N1 C6 H6 119.418 1.56 -D1J C5 C6 H6 121.110 1.50 -D1J C5 C7 C8 177.148 2.11 -D1J C7 C8 C9 176.729 1.94 -D1J C8 C9 C10 111.839 1.50 -D1J C8 C9 H19 107.904 3.00 -D1J C8 C9 H29 107.904 3.00 -D1J C10 C9 H19 109.163 1.50 -D1J C10 C9 H29 109.163 1.50 -D1J H19 C9 H29 107.879 1.85 -D1J "C2'" "C1'" "O5'" 110.064 1.62 -D1J "C2'" "C1'" N1 112.974 1.50 -D1J "C2'" "C1'" "H1'" 108.791 1.50 -D1J "O5'" "C1'" N1 107.388 1.50 -D1J "O5'" "C1'" "H1'" 108.552 1.50 -D1J N1 "C1'" "H1'" 107.809 1.66 -D1J C9 C10 C11 113.054 3.00 -D1J C9 C10 H110 108.914 1.50 -D1J C9 C10 H210 108.914 1.50 -D1J C11 C10 H110 108.918 1.50 -D1J C11 C10 H210 108.918 1.50 -D1J H110 C10 H210 107.763 1.50 -D1J C10 C11 H111 109.554 1.50 -D1J C10 C11 H211 109.554 1.50 -D1J C10 C11 H311 109.554 1.50 -D1J H111 C11 H211 109.380 1.50 -D1J H111 C11 H311 109.380 1.50 -D1J H211 C11 H311 109.380 1.50 -D1J "C3'" "C2'" "O2'" 110.081 2.02 -D1J "C3'" "C2'" "C1'" 110.123 3.00 -D1J "C3'" "C2'" "H2'" 109.166 1.50 -D1J "O2'" "C2'" "C1'" 109.334 1.86 -D1J "O2'" "C2'" "H2'" 108.790 1.50 -D1J "C1'" "C2'" "H2'" 109.340 1.50 -D1J "C2'" "O2'" "HO2'" 109.099 3.00 -D1J "O3'" "C3'" "C4'" 110.243 1.88 -D1J "O3'" "C3'" "C2'" 110.081 2.02 -D1J "O3'" "C3'" "H3'" 108.767 1.50 -D1J "C4'" "C3'" "C2'" 110.796 1.54 -D1J "C4'" "C3'" "H3'" 108.653 1.50 -D1J "C2'" "C3'" "H3'" 109.166 1.50 -D1J "C3'" "O3'" "HO3'" 108.895 2.41 -D1J "O4'" "C4'" "C3'" 110.101 1.97 -D1J "O4'" "C4'" "C5'" 109.072 2.07 -D1J "O4'" "C4'" "H4'" 109.194 1.50 -D1J "C3'" "C4'" "C5'" 110.272 1.76 -D1J "C3'" "C4'" "H4'" 109.032 1.50 -D1J "C5'" "C4'" "H4'" 109.223 1.50 -D1J "C4'" "O4'" "HO4'" 109.564 3.00 -D1J "C4'" "C5'" "C6'" 112.996 1.59 -D1J "C4'" "C5'" "O5'" 109.378 1.54 -D1J "C4'" "C5'" "H5'" 108.960 1.50 -D1J "C6'" "C5'" "O5'" 107.094 1.51 -D1J "C6'" "C5'" "H5'" 109.269 1.50 -D1J "O5'" "C5'" "H5'" 108.995 1.50 -D1J "C5'" "O5'" "C1'" 113.071 1.75 -D1J "O6'" "C6'" "C5'" 111.299 2.09 -D1J "O6'" "C6'" "H16'" 109.265 1.50 -D1J "O6'" "C6'" "H26'" 109.265 1.50 -D1J "C5'" "C6'" "H16'" 109.363 1.50 -D1J "C5'" "C6'" "H26'" 109.363 1.50 -D1J "H16'" "C6'" "H26'" 108.155 1.50 -D1J "C6'" "O6'" "HO6'" 109.472 2.41 +D1J "C1'" N1 C6 119.607 1.50 +D1J "C1'" N1 C2 119.217 1.50 +D1J C6 N1 C2 121.175 1.50 +D1J N1 C2 O2 122.351 1.50 +D1J N1 C2 N3 116.119 1.50 +D1J O2 C2 N3 121.531 1.50 +D1J C2 N3 C4 125.485 1.50 +D1J C2 N3 HN3 117.001 1.50 +D1J C4 N3 HN3 117.514 3.00 +D1J C5 C4 N3 116.244 1.50 +D1J C5 C4 O4 124.564 1.50 +D1J N3 C4 O4 119.192 1.50 +D1J C6 C5 C7 122.003 1.50 +D1J C6 C5 C4 120.084 1.78 +D1J C7 C5 C4 117.913 1.50 +D1J N1 C6 C5 120.894 1.50 +D1J N1 C6 H6 118.713 3.00 +D1J C5 C6 H6 120.394 1.50 +D1J C5 C7 C8 180.000 3.00 +D1J C7 C8 C9 180.000 3.00 +D1J C8 C9 C10 112.168 2.27 +D1J C8 C9 H19 108.951 3.00 +D1J C8 C9 H29 108.951 3.00 +D1J C10 C9 H19 108.605 1.50 +D1J C10 C9 H29 108.605 1.50 +D1J H19 C9 H29 107.484 3.00 +D1J "C2'" "C1'" "O5'" 110.891 3.00 +D1J "C2'" "C1'" N1 112.576 2.27 +D1J "C2'" "C1'" "H1'" 108.671 1.50 +D1J "O5'" "C1'" N1 105.425 1.50 +D1J "O5'" "C1'" "H1'" 109.436 1.50 +D1J N1 "C1'" "H1'" 109.456 1.50 +D1J C9 C10 C11 112.692 3.00 +D1J C9 C10 H110 108.462 1.50 +D1J C9 C10 H210 108.462 1.50 +D1J C11 C10 H110 108.861 1.94 +D1J C11 C10 H210 108.861 1.94 +D1J H110 C10 H210 107.740 2.11 +D1J C10 C11 H111 109.544 1.50 +D1J C10 C11 H211 109.544 1.50 +D1J C10 C11 H311 109.544 1.50 +D1J H111 C11 H211 109.381 1.50 +D1J H111 C11 H311 109.381 1.50 +D1J H211 C11 H311 109.381 1.50 +D1J "C3'" "C2'" "O2'" 110.103 3.00 +D1J "C3'" "C2'" "C1'" 110.082 3.00 +D1J "C3'" "C2'" "H2'" 109.180 1.50 +D1J "O2'" "C2'" "C1'" 108.927 3.00 +D1J "O2'" "C2'" "H2'" 108.741 1.57 +D1J "C1'" "C2'" "H2'" 109.051 1.50 +D1J "C2'" "O2'" "HO2'" 109.051 3.00 +D1J "O3'" "C3'" "C4'" 110.389 3.00 +D1J "O3'" "C3'" "C2'" 110.103 3.00 +D1J "O3'" "C3'" "H3'" 108.720 1.50 +D1J "C4'" "C3'" "C2'" 110.727 2.39 +D1J "C4'" "C3'" "H3'" 108.537 1.50 +D1J "C2'" "C3'" "H3'" 109.180 1.50 +D1J "C3'" "O3'" "HO3'" 109.046 3.00 +D1J "O4'" "C4'" "C3'" 110.004 3.00 +D1J "O4'" "C4'" "C5'" 109.329 3.00 +D1J "O4'" "C4'" "H4'" 109.149 2.76 +D1J "C3'" "C4'" "C5'" 110.197 3.00 +D1J "C3'" "C4'" "H4'" 109.132 1.52 +D1J "C5'" "C4'" "H4'" 109.252 1.51 +D1J "C4'" "O4'" "HO4'" 109.495 3.00 +D1J "C4'" "C5'" "C6'" 112.967 2.47 +D1J "C4'" "C5'" "O5'" 109.450 2.26 +D1J "C4'" "C5'" "H5'" 108.992 1.59 +D1J "C6'" "C5'" "O5'" 107.035 2.55 +D1J "C6'" "C5'" "H5'" 109.276 1.50 +D1J "O5'" "C5'" "H5'" 108.974 1.50 +D1J "C5'" "O5'" "C1'" 112.188 1.87 +D1J "O6'" "C6'" "C5'" 111.292 3.00 +D1J "O6'" "C6'" "H16'" 109.225 1.50 +D1J "O6'" "C6'" "H26'" 109.225 1.50 +D1J "C5'" "C6'" "H16'" 109.349 1.50 +D1J "C5'" "C6'" "H26'" 109.349 1.50 +D1J "H16'" "C6'" "H26'" 108.216 1.55 +D1J "C6'" "O6'" "HO6'" 109.424 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -216,29 +267,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -D1J const_24 O2 C2 N1 "C1'" 0.000 10.0 2 -D1J sp2_sp3_1 C6 N1 "C1'" "C2'" 150.000 10.0 6 -D1J const_sp2_sp2_2 C5 C6 N1 "C1'" 180.000 5.0 2 -D1J sp3_sp3_67 C11 C10 C9 C8 180.000 10.0 3 -D1J sp3_sp3_2 "O5'" "C1'" "C2'" "O2'" 60.000 10.0 3 -D1J sp3_sp3_61 "C2'" "C1'" "O5'" "C5'" 60.000 10.0 3 -D1J sp3_sp3_76 C9 C10 C11 H111 180.000 10.0 3 -D1J sp3_sp3_46 "C3'" "C2'" "O2'" "HO2'" 180.000 10.0 3 -D1J sp3_sp3_14 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 -D1J sp3_sp3_40 "C4'" "C3'" "O3'" "HO3'" 180.000 10.0 3 -D1J sp3_sp3_23 "O3'" "C3'" "C4'" "O4'" 180.000 10.0 3 -D1J sp3_sp3_43 "C3'" "C4'" "O4'" "HO4'" 180.000 10.0 3 -D1J sp3_sp3_32 "O4'" "C4'" "C5'" "C6'" -60.000 10.0 3 -D1J const_19 O2 C2 N3 C4 180.000 10.0 2 -D1J sp3_sp3_38 "C6'" "C5'" "O5'" "C1'" 60.000 10.0 3 -D1J sp3_sp3_52 "C4'" "C5'" "C6'" "O6'" 180.000 10.0 3 -D1J sp3_sp3_49 "C5'" "C6'" "O6'" "HO6'" 180.000 10.0 3 -D1J const_15 O4 C4 N3 C2 180.000 10.0 2 -D1J const_12 O4 C4 C5 C7 0.000 10.0 2 -D1J const_sp2_sp2_7 C7 C5 C6 N1 180.000 5.0 2 -D1J other_tor_1 C8 C7 C5 C6 90.000 10.0 1 -D1J other_tor_3 C5 C7 C8 C9 180.000 10.0 1 -D1J sp3_sp3_64 C7 C8 C9 C10 180.000 10.0 3 +D1J const_0 O2 C2 N1 "C1'" 0.000 0.0 1 +D1J sp2_sp3_1 C6 N1 "C1'" "C2'" 150.000 20.0 6 +D1J const_1 C5 C6 N1 "C1'" 180.000 0.0 1 +D1J sp3_sp3_1 C11 C10 C9 C8 180.000 10.0 3 +D1J sp3_sp3_2 "O5'" "C1'" "C2'" "O2'" 60.000 10.0 3 +D1J sp3_sp3_3 "C2'" "C1'" "O5'" "C5'" 60.000 10.0 3 +D1J sp3_sp3_4 C9 C10 C11 H111 180.000 10.0 3 +D1J sp3_sp3_5 "C3'" "C2'" "O2'" "HO2'" 180.000 10.0 3 +D1J sp3_sp3_6 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +D1J sp3_sp3_7 "C4'" "C3'" "O3'" "HO3'" 180.000 10.0 3 +D1J sp3_sp3_8 "O3'" "C3'" "C4'" "O4'" 180.000 10.0 3 +D1J sp3_sp3_9 "C3'" "C4'" "O4'" "HO4'" 180.000 10.0 3 +D1J sp3_sp3_10 "O4'" "C4'" "C5'" "C6'" -60.000 10.0 3 +D1J const_2 O2 C2 N3 C4 180.000 0.0 1 +D1J sp3_sp3_11 "C6'" "C5'" "O5'" "C1'" 60.000 10.0 3 +D1J sp3_sp3_12 "C4'" "C5'" "C6'" "O6'" 180.000 10.0 3 +D1J sp3_sp3_13 "C5'" "C6'" "O6'" "HO6'" 180.000 10.0 3 +D1J const_3 O4 C4 N3 C2 180.000 0.0 1 +D1J const_4 O4 C4 C5 C7 0.000 0.0 1 +D1J const_5 C7 C5 C6 N1 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -247,47 +296,68 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -D1J chir_1 "C1'" "O5'" N1 "C2'" negative -D1J chir_2 "C2'" "O2'" "C1'" "C3'" negative -D1J chir_3 "C3'" "O3'" "C2'" "C4'" positive -D1J chir_4 "C4'" "O4'" "C5'" "C3'" positive -D1J chir_5 "C5'" "O5'" "C4'" "C6'" negative +D1J chir_1 "C1'" "O5'" N1 "C2'" negative +D1J chir_2 "C2'" "O2'" "C1'" "C3'" negative +D1J chir_3 "C3'" "O3'" "C2'" "C4'" positive +D1J chir_4 "C4'" "O4'" "C5'" "C3'" positive +D1J chir_5 "C5'" "O5'" "C4'" "C6'" negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -D1J plan-1 "C1'" 0.020 -D1J plan-1 C2 0.020 -D1J plan-1 C4 0.020 -D1J plan-1 C5 0.020 -D1J plan-1 C6 0.020 -D1J plan-1 C7 0.020 -D1J plan-1 H6 0.020 -D1J plan-1 HN3 0.020 -D1J plan-1 N1 0.020 -D1J plan-1 N3 0.020 -D1J plan-1 O2 0.020 -D1J plan-1 O4 0.020 +D1J plan-1 "C1'" 0.020 +D1J plan-1 C2 0.020 +D1J plan-1 C4 0.020 +D1J plan-1 C5 0.020 +D1J plan-1 C6 0.020 +D1J plan-1 C7 0.020 +D1J plan-1 H6 0.020 +D1J plan-1 HN3 0.020 +D1J plan-1 N1 0.020 +D1J plan-1 N3 0.020 +D1J plan-1 O2 0.020 +D1J plan-1 O4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +D1J ring-1 N1 YES +D1J ring-1 C2 YES +D1J ring-1 N3 YES +D1J ring-1 C4 YES +D1J ring-1 C5 YES +D1J ring-1 C6 YES +D1J ring-2 C1' NO +D1J ring-2 C2' NO +D1J ring-2 C3' NO +D1J ring-2 C4' NO +D1J ring-2 C5' NO +D1J ring-2 O5' NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -D1J SMILES ACDLabs 12.01 O=C1NC(=O)N(C=C1C#CCCC)C2OC(C(O)C(O)C2O)CO -D1J InChI InChI 1.03 InChI=1S/C15H20N2O7/c1-2-3-4-5-8-6-17(15(23)16-13(8)22)14-12(21)11(20)10(19)9(7-18)24-14/h6,9-12,14,18-21H,2-3,7H2,1H3,(H,16,22,23)/t9-,10-,11+,12-,14-/m1/s1 -D1J InChIKey InChI 1.03 XHEMRIMZCOFGEX-YGEZULPYSA-N -D1J SMILES_CANONICAL CACTVS 3.370 CCCC#CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)NC1=O -D1J SMILES CACTVS 3.370 CCCC#CC1=CN([CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)C(=O)NC1=O -D1J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CCCC#CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O -D1J SMILES "OpenEye OEToolkits" 1.7.6 CCCC#CC1=CN(C(=O)NC1=O)C2C(C(C(C(O2)CO)O)O)O +D1J SMILES ACDLabs 12.01 "O=C1NC(=O)N(C=C1C#CCCC)C2OC(C(O)C(O)C2O)CO" +D1J InChI InChI 1.03 "InChI=1S/C15H20N2O7/c1-2-3-4-5-8-6-17(15(23)16-13(8)22)14-12(21)11(20)10(19)9(7-18)24-14/h6,9-12,14,18-21H,2-3,7H2,1H3,(H,16,22,23)/t9-,10-,11+,12-,14-/m1/s1" +D1J InChIKey InChI 1.03 XHEMRIMZCOFGEX-YGEZULPYSA-N +D1J SMILES_CANONICAL CACTVS 3.370 "CCCC#CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)NC1=O" +D1J SMILES CACTVS 3.370 "CCCC#CC1=CN([CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)C(=O)NC1=O" +D1J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCC#CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O" +D1J SMILES "OpenEye OEToolkits" 1.7.6 "CCCC#CC1=CN(C(=O)NC1=O)C2C(C(C(C(O2)CO)O)O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -D1J acedrg 243 "dictionary generator" -D1J acedrg_database 11 "data source" -D1J rdkit 2017.03.2 "Chemoinformatics tool" -D1J refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +D1J acedrg 326 "dictionary generator" +D1J acedrg_database 12 "data source" +D1J rdkit 2023.03.3 "Chemoinformatics tool" +D1J servalcat 0.4.120 'optimization tool' diff --git a/d/D1M.cif b/d/D1M.cif index c77d75b58..8a45333b5 100644 --- a/d/D1M.cif +++ b/d/D1M.cif @@ -7,100 +7,141 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -D1M D1M 5-ethynyl-1-(beta-D-glucopyranosyl)pyrimidine-2,4(1H,3H)-dione pyranose 35 21 . +D1M D1M "5-ethynyl-1-(beta-D-glucopyranosyl)pyrimidine-2,4(1H,3H)-dione" NON-POLYMER 35 21 . data_comp_D1M loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -D1M N1 N NR6 0 33.996 23.599 28.923 -D1M C2A C CR6 0 33.500 24.554 29.803 -D1M O2A O O 0 32.326 24.890 29.813 -D1M N3 N NR6 0 34.389 25.125 30.689 -D1M C4A C CR6 0 35.732 24.824 30.768 -D1M O4A O O 0 36.431 25.408 31.609 -D1M C5A C CR6 0 36.223 23.834 29.845 -D1M C6A C CR16 0 35.343 23.247 28.946 -D1M C7 C CSP 0 37.610 23.453 29.851 -D1M C8 C CSP 0 38.734 23.103 29.850 -D1M C1 C CH1 0 33.110 22.938 27.939 -D1M C2 C CH1 0 33.455 23.282 26.490 -D1M O2 O OH1 0 33.301 24.687 26.286 -D1M C3 C CH1 0 32.543 22.511 25.543 -D1M O3 O OH1 0 32.935 22.750 24.191 -D1M C4 C CH1 0 32.587 21.019 25.842 -D1M O4 O OH1 0 31.624 20.333 25.042 -D1M C5 C CH1 0 32.293 20.764 27.327 -D1M O5 O O2 0 33.202 21.538 28.143 -D1M C6 C CH2 0 32.457 19.316 27.732 -D1M O6 O OH1 0 33.799 18.863 27.551 -D1M HN3 H H 0 34.063 25.735 31.250 -D1M H6 H H 0 35.651 22.597 28.335 -D1M H8 H H 0 39.624 22.800 29.798 -D1M H1 H H 0 32.176 23.213 28.110 -D1M H2 H H 0 34.394 23.034 26.306 -D1M HO2 H H 0 33.606 24.890 25.529 -D1M H3 H H 0 31.616 22.827 25.662 -D1M HO3 H H 0 32.301 22.536 23.681 -D1M H4 H H 0 33.486 20.679 25.626 -D1M HO4 H H 0 30.848 20.606 25.219 -D1M H5 H H 0 31.372 21.048 27.521 -D1M H61 H H 0 31.854 18.759 27.197 -D1M H62 H H 0 32.208 19.215 28.674 -D1M HO6 H H 0 33.830 18.022 27.657 +D1M N1 N1 N NH0 0 33.993 23.614 28.915 +D1M C2A C2 C CR6 0 33.551 24.673 29.693 +D1M O2A O2 O O 0 32.416 25.118 29.625 +D1M N3 N3 N NH1 0 34.463 25.217 30.566 +D1M C4A C4 C CR6 0 35.769 24.805 30.732 +D1M O4A O4 O O 0 36.483 25.381 31.552 +D1M C5A C5 C CR6 0 36.180 23.737 29.932 +D1M C6A C6 C CR16 0 35.289 23.155 29.036 +D1M C7 C7 C CSP 0 37.534 23.274 30.071 +D1M C8 C8 C CSP 0 38.641 22.897 30.184 +D1M C1 C1' C CH1 0 33.058 22.980 27.948 +D1M C2 C2' C CH1 0 33.332 23.367 26.486 +D1M O2 O2' O OH1 0 33.023 24.754 26.343 +D1M C3 C3' C CH1 0 32.504 22.502 25.514 +D1M O3 O3' O OH1 0 32.971 22.773 24.192 +D1M C4 C4' C CH1 0 32.586 21.008 25.825 +D1M O4 O4' O OH1 0 31.613 20.374 24.995 +D1M C5 C5' C CH1 0 32.341 20.712 27.315 +D1M O5 O5' O O2 0 33.169 21.552 28.150 +D1M C6 C6' C CH2 0 32.657 19.301 27.761 +D1M O6 O6' O OH1 0 34.037 18.969 27.631 +D1M HN3 HN3 H H 0 34.187 25.890 31.063 +D1M H6 H6 H H 0 35.570 22.434 28.491 +D1M H8 H8 H H 0 39.529 22.595 30.275 +D1M H1 H1 H H 0 32.131 23.253 28.162 +D1M H2 H2 H H 0 34.293 23.237 26.290 +D1M HO2 HO2 H H 0 33.311 25.051 25.609 +D1M H3 H3 H H 0 31.557 22.777 25.569 +D1M HO3 HO3 H H 0 32.437 22.470 23.614 +D1M H4 H4 H H 0 33.488 20.676 25.567 +D1M HO4 HO4 H H 0 31.757 19.548 24.915 +D1M H5 H5 H H 0 31.383 20.899 27.520 +D1M H61 H61 H H 0 32.122 18.664 27.227 +D1M H62 H62 H H 0 32.393 19.198 28.707 +D1M HO6 HO6 H H 0 34.160 18.174 27.891 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +D1M N1 N[6a](C[6]C[6]O[6]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<2>,1|C<3>,1|O<2>,2|C<4>,2|H<1>} +D1M C2A C[6a](N[6a]C[6a]C[6])(N[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>} +D1M O2A O(C[6a]N[6a]2) +D1M N3 N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<2>,1|C<3>,1|C<4>} +D1M C4A C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +D1M O4A O(C[6a]C[6a]N[6a]) +D1M C5A C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CC){1|C<3>,1|C<4>,1|H<1>} +D1M C6A C[6a](N[6a]C[6a]C[6])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|O<1>} +D1M C7 C(C[6a]C[6a]2)(CH) +D1M C8 C(CC[6a])(H) +D1M C1 C[6](N[6a]C[6a]2)(C[6]C[6]HO)(O[6]C[6])(H){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>} +D1M C2 C[6](C[6]N[6a]O[6]H)(C[6]C[6]HO)(OH)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +D1M O2 O(C[6]C[6]2H)(H) +D1M C3 C[6](C[6]C[6]HO)2(OH)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>} +D1M O3 O(C[6]C[6]2H)(H) +D1M C4 C[6](C[6]C[6]HO)(C[6]O[6]CH)(OH)(H){1|C<4>,1|H<1>,1|O<2>} +D1M O4 O(C[6]C[6]2H)(H) +D1M C5 C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>} +D1M O5 O[6](C[6]N[6a]C[6]H)(C[6]C[6]CH){1|C<4>,2|C<3>,2|H<1>,2|O<2>} +D1M C6 C(C[6]C[6]O[6]H)(OH)(H)2 +D1M O6 O(CC[6]HH)(H) +D1M HN3 H(N[6a]C[6a]2) +D1M H6 H(C[6a]C[6a]N[6a]) +D1M H8 H(CC) +D1M H1 H(C[6]N[6a]C[6]O[6]) +D1M H2 H(C[6]C[6]2O) +D1M HO2 H(OC[6]) +D1M H3 H(C[6]C[6]2O) +D1M HO3 H(OC[6]) +D1M H4 H(C[6]C[6]2O) +D1M HO4 H(OC[6]) +D1M H5 H(C[6]C[6]O[6]C) +D1M H61 H(CC[6]HO) +D1M H62 H(CC[6]HO) +D1M HO6 H(OC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -D1M N1 C2A SINGLE y 1.380 0.0100 1.380 0.0100 -D1M N1 C6A SINGLE y 1.377 0.0147 1.377 0.0147 -D1M N1 C1 SINGLE n 1.473 0.0100 1.473 0.0100 +D1M N1 C2A SINGLE y 1.381 0.0100 1.381 0.0100 +D1M N1 C6A SINGLE y 1.370 0.0131 1.370 0.0131 +D1M N1 C1 SINGLE n 1.471 0.0121 1.471 0.0121 D1M C2A O2A DOUBLE n 1.220 0.0100 1.220 0.0100 -D1M C2A N3 SINGLE y 1.374 0.0100 1.374 0.0100 -D1M N3 C4A SINGLE y 1.376 0.0151 1.376 0.0151 -D1M C4A O4A DOUBLE n 1.239 0.0100 1.239 0.0100 -D1M C4A C5A SINGLE y 1.439 0.0100 1.439 0.0100 -D1M C5A C6A DOUBLE y 1.385 0.0118 1.385 0.0118 -D1M C5A C7 SINGLE n 1.438 0.0113 1.438 0.0113 -D1M C7 C8 TRIPLE n 1.177 0.0147 1.177 0.0147 -D1M C1 C2 SINGLE n 1.527 0.0100 1.527 0.0100 -D1M C1 O5 SINGLE n 1.414 0.0125 1.414 0.0125 -D1M C2 O2 SINGLE n 1.428 0.0123 1.428 0.0123 -D1M C2 C3 SINGLE n 1.521 0.0165 1.521 0.0165 -D1M C3 O3 SINGLE n 1.428 0.0100 1.428 0.0100 -D1M C3 C4 SINGLE n 1.520 0.0100 1.520 0.0100 -D1M C4 O4 SINGLE n 1.425 0.0176 1.425 0.0176 -D1M C4 C5 SINGLE n 1.524 0.0200 1.524 0.0200 -D1M C5 O5 SINGLE n 1.438 0.0168 1.438 0.0168 -D1M C5 C6 SINGLE n 1.511 0.0100 1.511 0.0100 -D1M C6 O6 SINGLE n 1.426 0.0200 1.426 0.0200 -D1M N3 HN3 SINGLE n 1.016 0.0100 0.889 0.0200 -D1M C6A H6 SINGLE n 1.082 0.0130 0.944 0.0200 -D1M C8 H8 SINGLE n 1.048 0.0100 0.940 0.0200 -D1M C1 H1 SINGLE n 1.089 0.0100 0.990 0.0199 -D1M C2 H2 SINGLE n 1.089 0.0100 0.989 0.0181 -D1M O2 HO2 SINGLE n 0.970 0.0120 0.841 0.0200 -D1M C3 H3 SINGLE n 1.089 0.0100 0.987 0.0200 -D1M O3 HO3 SINGLE n 0.970 0.0120 0.841 0.0200 -D1M C4 H4 SINGLE n 1.089 0.0100 0.986 0.0131 -D1M O4 HO4 SINGLE n 0.970 0.0120 0.841 0.0200 -D1M C5 H5 SINGLE n 1.089 0.0100 0.983 0.0200 -D1M C6 H61 SINGLE n 1.089 0.0100 0.980 0.0184 -D1M C6 H62 SINGLE n 1.089 0.0100 0.980 0.0184 -D1M O6 HO6 SINGLE n 0.970 0.0120 0.848 0.0200 +D1M C2A N3 SINGLE y 1.374 0.0100 1.374 0.0100 +D1M N3 C4A SINGLE y 1.381 0.0100 1.381 0.0100 +D1M C4A O4A DOUBLE n 1.231 0.0101 1.231 0.0101 +D1M C4A C5A SINGLE y 1.400 0.0148 1.400 0.0148 +D1M C5A C6A DOUBLE y 1.392 0.0151 1.392 0.0151 +D1M C5A C7 SINGLE n 1.437 0.0100 1.437 0.0100 +D1M C7 C8 TRIPLE n 1.175 0.0200 1.175 0.0200 +D1M C1 C2 SINGLE n 1.530 0.0100 1.530 0.0100 +D1M C1 O5 SINGLE n 1.424 0.0149 1.424 0.0149 +D1M C2 O2 SINGLE n 1.425 0.0136 1.425 0.0136 +D1M C2 C3 SINGLE n 1.520 0.0185 1.520 0.0185 +D1M C3 O3 SINGLE n 1.426 0.0111 1.426 0.0111 +D1M C3 C4 SINGLE n 1.521 0.0100 1.521 0.0100 +D1M C4 O4 SINGLE n 1.426 0.0100 1.426 0.0100 +D1M C4 C5 SINGLE n 1.527 0.0100 1.527 0.0100 +D1M C5 O5 SINGLE n 1.435 0.0100 1.435 0.0100 +D1M C5 C6 SINGLE n 1.509 0.0100 1.509 0.0100 +D1M C6 O6 SINGLE n 1.422 0.0156 1.422 0.0156 +D1M N3 HN3 SINGLE n 1.013 0.0120 0.881 0.0200 +D1M C6A H6 SINGLE n 1.085 0.0150 0.947 0.0200 +D1M C8 H8 SINGLE n 1.044 0.0220 0.943 0.0200 +D1M C1 H1 SINGLE n 1.092 0.0100 0.989 0.0152 +D1M C2 H2 SINGLE n 1.092 0.0100 0.990 0.0166 +D1M O2 HO2 SINGLE n 0.972 0.0180 0.840 0.0200 +D1M C3 H3 SINGLE n 1.092 0.0100 0.987 0.0104 +D1M O3 HO3 SINGLE n 0.972 0.0180 0.840 0.0200 +D1M C4 H4 SINGLE n 1.092 0.0100 0.995 0.0100 +D1M O4 HO4 SINGLE n 0.972 0.0180 0.840 0.0200 +D1M C5 H5 SINGLE n 1.092 0.0100 0.997 0.0100 +D1M C6 H61 SINGLE n 1.092 0.0100 0.988 0.0153 +D1M C6 H62 SINGLE n 1.092 0.0100 0.988 0.0153 +D1M O6 HO6 SINGLE n 0.972 0.0180 0.846 0.0200 loop_ _chem_comp_angle.comp_id @@ -109,67 +150,67 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -D1M C2A N1 C6A 120.513 1.50 -D1M C2A N1 C1 119.743 1.50 -D1M C6A N1 C1 119.743 1.50 -D1M N1 C2A O2A 121.578 1.50 -D1M N1 C2A N3 117.296 1.50 -D1M O2A C2A N3 121.125 1.50 -D1M C2A N3 C4A 125.156 1.50 -D1M C2A N3 HN3 116.890 1.94 -D1M C4A N3 HN3 117.953 1.81 -D1M N3 C4A O4A 118.477 1.50 -D1M N3 C4A C5A 117.746 2.25 -D1M O4A C4A C5A 123.777 1.50 -D1M C4A C5A C6A 119.816 1.50 -D1M C4A C5A C7 120.092 1.50 -D1M C6A C5A C7 120.092 1.50 -D1M N1 C6A C5A 119.472 3.00 -D1M N1 C6A H6 119.418 1.56 -D1M C5A C6A H6 121.110 1.50 -D1M C5A C7 C8 178.016 1.50 -D1M C7 C8 H8 178.126 3.00 -D1M N1 C1 C2 112.974 1.50 -D1M N1 C1 O5 107.388 1.50 -D1M N1 C1 H1 107.809 1.66 -D1M C2 C1 O5 110.064 1.62 -D1M C2 C1 H1 108.791 1.50 -D1M O5 C1 H1 108.552 1.50 -D1M C1 C2 O2 109.334 1.86 -D1M C1 C2 C3 110.123 3.00 -D1M C1 C2 H2 109.340 1.50 -D1M O2 C2 C3 110.081 2.02 -D1M O2 C2 H2 108.790 1.50 -D1M C3 C2 H2 109.166 1.50 -D1M C2 O2 HO2 109.099 3.00 -D1M C2 C3 O3 110.081 2.02 -D1M C2 C3 C4 110.796 1.54 -D1M C2 C3 H3 109.166 1.50 -D1M O3 C3 C4 110.243 1.88 -D1M O3 C3 H3 108.767 1.50 -D1M C4 C3 H3 108.653 1.50 -D1M C3 O3 HO3 108.895 2.41 -D1M C3 C4 O4 110.101 1.97 -D1M C3 C4 C5 110.272 1.76 -D1M C3 C4 H4 109.032 1.50 -D1M O4 C4 C5 109.072 2.07 -D1M O4 C4 H4 109.194 1.50 -D1M C5 C4 H4 109.223 1.50 -D1M C4 O4 HO4 109.564 3.00 -D1M C4 C5 O5 109.378 1.54 -D1M C4 C5 C6 112.996 1.59 -D1M C4 C5 H5 108.960 1.50 -D1M O5 C5 C6 107.094 1.51 -D1M O5 C5 H5 108.995 1.50 -D1M C6 C5 H5 109.269 1.50 -D1M C1 O5 C5 113.071 1.75 -D1M C5 C6 O6 111.299 2.09 -D1M C5 C6 H61 109.363 1.50 -D1M C5 C6 H62 109.363 1.50 -D1M O6 C6 H61 109.265 1.50 -D1M O6 C6 H62 109.265 1.50 -D1M H61 C6 H62 108.155 1.50 -D1M C6 O6 HO6 109.472 2.41 +D1M C2A N1 C6A 121.175 1.50 +D1M C2A N1 C1 119.217 1.50 +D1M C6A N1 C1 119.607 1.50 +D1M N1 C2A O2A 122.351 1.50 +D1M N1 C2A N3 116.119 1.50 +D1M O2A C2A N3 121.531 1.50 +D1M C2A N3 C4A 125.485 1.50 +D1M C2A N3 HN3 117.001 1.50 +D1M C4A N3 HN3 117.514 3.00 +D1M N3 C4A O4A 119.192 1.50 +D1M N3 C4A C5A 116.244 1.50 +D1M O4A C4A C5A 124.564 1.50 +D1M C4A C5A C6A 120.084 1.78 +D1M C4A C5A C7 117.913 1.50 +D1M C6A C5A C7 122.003 1.50 +D1M N1 C6A C5A 120.894 1.50 +D1M N1 C6A H6 118.713 3.00 +D1M C5A C6A H6 120.394 1.50 +D1M C5A C7 C8 180.000 3.00 +D1M C7 C8 H8 180.000 3.00 +D1M N1 C1 C2 112.576 2.27 +D1M N1 C1 O5 105.425 1.50 +D1M N1 C1 H1 109.456 1.50 +D1M C2 C1 O5 110.891 3.00 +D1M C2 C1 H1 108.671 1.50 +D1M O5 C1 H1 109.436 1.50 +D1M C1 C2 O2 108.927 3.00 +D1M C1 C2 C3 110.082 3.00 +D1M C1 C2 H2 109.051 1.50 +D1M O2 C2 C3 110.103 3.00 +D1M O2 C2 H2 108.741 1.57 +D1M C3 C2 H2 109.180 1.50 +D1M C2 O2 HO2 109.051 3.00 +D1M C2 C3 O3 110.103 3.00 +D1M C2 C3 C4 110.727 2.39 +D1M C2 C3 H3 109.180 1.50 +D1M O3 C3 C4 110.389 3.00 +D1M O3 C3 H3 108.720 1.50 +D1M C4 C3 H3 108.537 1.50 +D1M C3 O3 HO3 109.046 3.00 +D1M C3 C4 O4 110.004 3.00 +D1M C3 C4 C5 110.197 3.00 +D1M C3 C4 H4 109.132 1.52 +D1M O4 C4 C5 109.329 3.00 +D1M O4 C4 H4 109.149 2.76 +D1M C5 C4 H4 109.252 1.51 +D1M C4 O4 HO4 109.495 3.00 +D1M C4 C5 O5 109.450 2.26 +D1M C4 C5 C6 112.967 2.47 +D1M C4 C5 H5 108.992 1.59 +D1M O5 C5 C6 107.035 2.55 +D1M O5 C5 H5 108.974 1.50 +D1M C6 C5 H5 109.276 1.50 +D1M C1 O5 C5 112.188 1.87 +D1M C5 C6 O6 111.292 3.00 +D1M C5 C6 H61 109.349 1.50 +D1M C5 C6 H62 109.349 1.50 +D1M O6 C6 H61 109.225 1.50 +D1M O6 C6 H62 109.225 1.50 +D1M H61 C6 H62 108.216 1.55 +D1M C6 O6 HO6 109.424 3.00 loop_ _chem_comp_tor.comp_id @@ -181,26 +222,24 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -D1M const_sp2_sp2_3 O2A C2A N1 C6A 180.000 5.0 2 -D1M sp2_sp3_1 C2A N1 C1 C2 150.000 10.0 6 -D1M const_21 C5A C6A N1 C2A 0.000 10.0 2 -D1M sp3_sp3_5 N1 C1 C2 O2 -60.000 10.0 3 -D1M sp3_sp3_41 N1 C1 O5 C5 60.000 10.0 3 -D1M sp3_sp3_43 C1 C2 O2 HO2 180.000 10.0 3 -D1M sp3_sp3_14 O2 C2 C3 O3 180.000 10.0 3 -D1M sp3_sp3_46 C2 C3 O3 HO3 180.000 10.0 3 -D1M sp3_sp3_23 O3 C3 C4 O4 -60.000 10.0 3 -D1M sp3_sp3_49 C3 C4 O4 HO4 180.000 10.0 3 -D1M sp3_sp3_32 O4 C4 C5 C6 180.000 10.0 3 -D1M sp3_sp3_38 C6 C5 O5 C1 -60.000 10.0 3 -D1M sp3_sp3_52 C4 C5 C6 O6 180.000 10.0 3 -D1M sp3_sp3_61 C5 C6 O6 HO6 180.000 10.0 3 -D1M const_sp2_sp2_7 O2A C2A N3 C4A 180.000 5.0 2 -D1M const_11 O4A C4A N3 C2A 180.000 10.0 2 -D1M const_16 O4A C4A C5A C7 0.000 10.0 2 -D1M const_19 C7 C5A C6A N1 180.000 10.0 2 -D1M other_tor_1 C8 C7 C5A C4A 90.000 10.0 1 -D1M other_tor_3 C5A C7 C8 H8 180.000 10.0 1 +D1M const_0 O2A C2A N1 C6A 180.000 0.0 1 +D1M sp2_sp3_1 C2A N1 C1 C2 150.000 20.0 6 +D1M const_1 C5A C6A N1 C2A 0.000 0.0 1 +D1M sp3_sp3_1 N1 C1 C2 O2 -60.000 10.0 3 +D1M sp3_sp3_2 N1 C1 O5 C5 60.000 10.0 3 +D1M sp3_sp3_3 C1 C2 O2 HO2 180.000 10.0 3 +D1M sp3_sp3_4 O2 C2 C3 O3 180.000 10.0 3 +D1M sp3_sp3_5 C2 C3 O3 HO3 180.000 10.0 3 +D1M sp3_sp3_6 O3 C3 C4 O4 -60.000 10.0 3 +D1M sp3_sp3_7 C3 C4 O4 HO4 180.000 10.0 3 +D1M sp3_sp3_8 O4 C4 C5 C6 180.000 10.0 3 +D1M sp3_sp3_9 C6 C5 O5 C1 -60.000 10.0 3 +D1M sp3_sp3_10 C4 C5 C6 O6 180.000 10.0 3 +D1M sp3_sp3_11 C5 C6 O6 HO6 180.000 10.0 3 +D1M const_2 O2A C2A N3 C4A 180.000 0.0 1 +D1M const_3 O4A C4A N3 C2A 180.000 0.0 1 +D1M const_4 O4A C4A C5A C7 0.000 0.0 1 +D1M const_5 C7 C5A C6A N1 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -221,39 +260,57 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -D1M plan-1 C1 0.020 +D1M plan-1 C1 0.020 D1M plan-1 C2A 0.020 D1M plan-1 C4A 0.020 D1M plan-1 C5A 0.020 D1M plan-1 C6A 0.020 -D1M plan-1 C7 0.020 -D1M plan-1 H6 0.020 +D1M plan-1 C7 0.020 +D1M plan-1 H6 0.020 D1M plan-1 HN3 0.020 -D1M plan-1 N1 0.020 -D1M plan-1 N3 0.020 +D1M plan-1 N1 0.020 +D1M plan-1 N3 0.020 D1M plan-1 O2A 0.020 D1M plan-1 O4A 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +D1M ring-1 N1 YES +D1M ring-1 C2A YES +D1M ring-1 N3 YES +D1M ring-1 C4A YES +D1M ring-1 C5A YES +D1M ring-1 C6A YES +D1M ring-2 C1 NO +D1M ring-2 C2 NO +D1M ring-2 C3 NO +D1M ring-2 C4 NO +D1M ring-2 C5 NO +D1M ring-2 O5 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -D1M SMILES ACDLabs 12.01 O=C1NC(=O)N(C=C1C#C)C2OC(C(O)C(O)C2O)CO -D1M InChI InChI 1.03 InChI=1S/C12H14N2O7/c1-2-5-3-14(12(20)13-10(5)19)11-9(18)8(17)7(16)6(4-15)21-11/h1,3,6-9,11,15-18H,4H2,(H,13,19,20)/t6-,7-,8+,9-,11-/m1/s1 -D1M InChIKey InChI 1.03 DSYJZEAWLKMMLW-ZBGLXGBJSA-N -D1M SMILES_CANONICAL CACTVS 3.370 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N2C=C(C#C)C(=O)NC2=O -D1M SMILES CACTVS 3.370 OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)N2C=C(C#C)C(=O)NC2=O -D1M SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C#CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O -D1M SMILES "OpenEye OEToolkits" 1.7.6 C#CC1=CN(C(=O)NC1=O)C2C(C(C(C(O2)CO)O)O)O +D1M SMILES ACDLabs 12.01 "O=C1NC(=O)N(C=C1C#C)C2OC(C(O)C(O)C2O)CO" +D1M InChI InChI 1.03 "InChI=1S/C12H14N2O7/c1-2-5-3-14(12(20)13-10(5)19)11-9(18)8(17)7(16)6(4-15)21-11/h1,3,6-9,11,15-18H,4H2,(H,13,19,20)/t6-,7-,8+,9-,11-/m1/s1" +D1M InChIKey InChI 1.03 DSYJZEAWLKMMLW-ZBGLXGBJSA-N +D1M SMILES_CANONICAL CACTVS 3.370 "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N2C=C(C#C)C(=O)NC2=O" +D1M SMILES CACTVS 3.370 "OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)N2C=C(C#C)C(=O)NC2=O" +D1M SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C#CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O" +D1M SMILES "OpenEye OEToolkits" 1.7.6 "C#CC1=CN(C(=O)NC1=O)C2C(C(C(C(O2)CO)O)O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -D1M acedrg 243 "dictionary generator" -D1M acedrg_database 11 "data source" -D1M rdkit 2017.03.2 "Chemoinformatics tool" -D1M refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +D1M acedrg 326 "dictionary generator" +D1M acedrg_database 12 "data source" +D1M rdkit 2023.03.3 "Chemoinformatics tool" +D1M servalcat 0.4.120 'optimization tool' diff --git a/d/D2R.cif b/d/D2R.cif index 0f4955420..c57c3560b 100644 --- a/d/D2R.cif +++ b/d/D2R.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,135 +7,194 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -D2R D2R "6-{2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl}hex-5-ynoic acid" NON-POLYMER 52 30 . -# +D2R D2R "6-{2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl}hex-5-ynoic acid" NON-POLYMER 52 30 . + data_comp_D2R -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -D2R N1 N NRD6 0 10.588 -0.924 13.574 -D2R C2 C CR6 0 10.751 -1.643 12.439 -D2R N3 N NRD6 0 11.598 -1.318 11.435 -D2R C4 C CR66 0 12.348 -0.185 11.564 -D2R C5 C CR66 0 12.240 0.645 12.742 -D2R C6 C CR6 0 11.299 0.198 13.754 -D2R CAA C CH3 0 18.264 0.686 14.997 -D2R CAB C CH3 0 13.012 2.757 14.021 -D2R NAC N NH2 0 10.023 -2.753 12.300 -D2R NAD N NH2 0 11.084 0.858 14.902 -D2R OAE O O 0 11.408 5.247 5.985 -D2R OAF O OC -1 11.702 3.251 5.113 -D2R CAG C CSP 0 16.330 3.294 8.175 -D2R CAH C CSP 0 16.788 3.052 9.248 -D2R CAI C CR16 0 19.020 2.116 12.071 -D2R CAJ C CR16 0 18.558 2.393 10.798 -D2R CAK C CR16 0 13.940 1.187 10.596 -D2R CAL C CR16 0 16.838 2.588 12.966 -D2R CAM C CH2 0 15.758 3.726 6.893 -D2R CAN C CH2 0 14.250 3.892 6.972 -D2R CAO C CH2 0 13.644 4.485 5.712 -D2R CAP C CH2 0 14.879 3.278 11.566 -D2R NAQ N NRD6 0 13.188 0.102 10.526 -D2R OAT O O2 0 18.623 1.938 14.420 -D2R CAU C C 0 12.139 4.315 5.594 -D2R CAX C CR6 0 13.070 1.837 12.813 -D2R CAY C CR6 0 18.161 2.213 13.158 -D2R CAZ C CR6 0 17.227 2.771 10.591 -D2R CBA C CR6 0 13.928 2.099 11.712 -D2R CBB C CR6 0 16.346 2.874 11.693 -D2R HAA H H 0 18.593 -0.035 14.436 -D2R HAAA H H 0 17.297 0.628 15.067 -D2R HAAB H H 0 18.657 0.614 15.882 -D2R HAB H H 0 13.646 3.476 13.935 -D2R HABA H H 0 13.224 2.252 14.824 -D2R HABB H H 0 12.119 3.133 14.102 -D2R HNAC H H 0 10.418 -3.514 12.117 -D2R HNAA H H 0 9.151 -2.718 12.391 -D2R HNAD H H 0 10.523 1.536 14.918 -D2R HNAB H H 0 11.504 0.611 15.634 -D2R HAI H H 0 19.918 1.862 12.201 -D2R HAJ H H 0 19.146 2.325 10.065 -D2R HAK H H 0 14.517 1.376 9.873 -D2R HAL H H 0 16.256 2.654 13.708 -D2R HAM H H 0 15.979 3.058 6.206 -D2R HAMA H H 0 16.170 4.581 6.634 -D2R HAN H H 0 14.038 4.471 7.734 -D2R HANA H H 0 13.847 3.016 7.143 -D2R HAO H H 0 14.065 4.066 4.931 -D2R HAOA H H 0 13.851 5.443 5.681 -D2R HAP H H 0 14.680 3.958 12.241 -D2R HAPA H H 0 14.728 3.692 10.689 +D2R N1 N1 N N20 0 10.227 -0.541 13.617 +D2R C2 C2 C CR6 0 10.474 -1.322 12.530 +D2R N3 N3 N N20 0 11.422 -1.121 11.608 +D2R C4 C4 C CR66 0 12.219 -0.027 11.762 +D2R C5 C5 C CR66 0 12.076 0.884 12.840 +D2R C6 C6 C CR6 0 10.973 0.545 13.785 +D2R CAA CAA C CH3 0 18.387 1.263 15.372 +D2R CAB CAB C CH3 0 13.029 3.084 13.944 +D2R NAC NAC N NH2 0 9.692 -2.406 12.373 +D2R NAD NAD N NH2 0 10.614 1.230 14.888 +D2R OAE OAE O O 0 11.352 4.847 6.023 +D2R OAF OAF O OC -1 11.642 2.792 5.291 +D2R CAG CAG C CSP 0 16.412 3.406 8.171 +D2R CAH CAH C CSP 0 16.864 3.040 9.213 +D2R CAI CAI C CR16 0 19.140 1.739 11.850 +D2R CAJ CAJ C CR16 0 18.655 2.153 10.620 +D2R CAK CAK C CR16 0 13.989 1.127 10.829 +D2R CAL CAL C CR16 0 17.021 2.244 12.854 +D2R CAM CAM C CH2 0 15.812 3.859 6.915 +D2R CAN CAN C CH2 0 14.286 3.714 6.932 +D2R CAO CAO C CH2 0 13.585 4.119 5.643 +D2R CAP CAP C CH2 0 15.060 3.159 11.590 +D2R NAQ NAQ N N20 0 13.162 0.115 10.793 +D2R OAT OAT O O 0 19.008 1.327 14.084 +D2R CAU CAU C C 0 12.082 3.904 5.653 +D2R CAX CAX C CR6 0 13.014 2.011 12.864 +D2R CAY CAY C CR6 0 18.329 1.781 12.972 +D2R CAZ CAZ C CR6 0 17.343 2.616 10.500 +D2R CBA CBA C CR6 0 13.982 2.109 11.838 +D2R CBB CBB C CR6 0 16.506 2.664 11.632 +D2R HAA HAA H H 0 18.104 2.153 15.640 +D2R HAAA HAAA H H 0 19.023 0.918 16.019 +D2R HAAB HAAB H H 0 17.616 0.675 15.331 +D2R HAB HAB H H 0 13.929 3.393 14.105 +D2R HABA HABA H H 0 12.711 2.718 14.773 +D2R HABB HABB H H 0 12.469 3.828 13.675 +D2R HNAC HNAC H H 0 9.816 -2.939 11.685 +D2R HNAA HNAA H H 0 9.060 -2.577 12.959 +D2R HNAD HNAD H H 0 10.126 0.849 15.508 +D2R HNAB HNAB H H 0 10.704 2.086 14.929 +D2R HAI HAI H H 0 20.027 1.427 11.924 +D2R HAJ HAJ H H 0 19.213 2.121 9.862 +D2R HAK HAK H H 0 14.623 1.198 10.149 +D2R HAL HAL H H 0 16.458 2.277 13.612 +D2R HAM HAM H H 0 16.183 3.334 6.176 +D2R HAMA HAMA H H 0 16.048 4.798 6.767 +D2R HAN HAN H H 0 13.931 4.257 7.668 +D2R HANA HANA H H 0 14.066 2.779 7.132 +D2R HAO HAO H H 0 13.965 3.605 4.897 +D2R HAOA HAOA H H 0 13.761 5.068 5.469 +D2R HAP HAP H H 0 14.973 3.882 12.244 +D2R HAPA HAPA H H 0 14.889 3.565 10.712 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +D2R N1 N[6a](C[6a]C[6a,6a]N)(C[6a]N[6a]N){2|C<3>} +D2R C2 C[6a](N[6a]C[6a,6a])(N[6a]C[6a])(NHH){1|C<3>,1|N<2>,1|N<3>} +D2R N3 N[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]N[6a]N){3|C<3>} +D2R C4 C[6a,6a](C[6a,6a]C[6a]2)(N[6a]C[6a])2{1|C<3>,1|C<4>,1|H<1>,1|N<2>,2|N<3>} +D2R C5 C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a]C)(C[6a]N[6a]N){1|C<4>,2|C<3>} +D2R C6 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(NHH){1|C<3>,1|C<4>,1|N<3>,2|N<2>} +D2R CAA C(OC[6a])(H)3 +D2R CAB C(C[6a]C[6a,6a]C[6a])(H)3 +D2R NAC N(C[6a]N[6a]2)(H)2 +D2R NAD N(C[6a]C[6a,6a]N[6a])(H)2 +D2R OAE O(CCO) +D2R OAF O(CCO) +D2R CAG C(CC[6a])(CCHH) +D2R CAH C(C[6a]C[6a]2)(CC) +D2R CAI C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +D2R CAJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|O<2>} +D2R CAK C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|N<2>} +D2R CAL C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +D2R CAM C(CCHH)(CC)(H)2 +D2R CAN C(CCHH)2(H)2 +D2R CAO C(CCHH)(COO)(H)2 +D2R CAP C(C[6a]C[6a]2)2(H)2 +D2R NAQ N[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H){1|C<4>,3|C<3>} +D2R OAT O(C[6a]C[6a]2)(CH3) +D2R CAU C(CCHH)(O)2 +D2R CAX C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CH3){1|H<1>,1|N<3>,3|N<2>} +D2R CAY C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|C<4>,1|H<1>} +D2R CAZ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC){1|C<3>,2|H<1>} +D2R CBA C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]H)(CC[6a]HH){2|C<3>} +D2R CBB C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[6a]HH){1|C<3>,1|H<1>,1|O<2>} +D2R HAA H(CHHO) +D2R HAAA H(CHHO) +D2R HAAB H(CHHO) +D2R HAB H(CC[6a]HH) +D2R HABA H(CC[6a]HH) +D2R HABB H(CC[6a]HH) +D2R HNAC H(NC[6a]H) +D2R HNAA H(NC[6a]H) +D2R HNAD H(NC[6a]H) +D2R HNAB H(NC[6a]H) +D2R HAI H(C[6a]C[6a]2) +D2R HAJ H(C[6a]C[6a]2) +D2R HAK H(C[6a]C[6a]N[6a]) +D2R HAL H(C[6a]C[6a]2) +D2R HAM H(CCCH) +D2R HAMA H(CCCH) +D2R HAN H(CCCH) +D2R HANA H(CCCH) +D2R HAO H(CCCH) +D2R HAOA H(CCCH) +D2R HAP H(CC[6a]2H) +D2R HAPA H(CC[6a]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -D2R N1 C2 DOUBLE y 1.348 0.0113 1.348 0.0113 -D2R N1 C6 SINGLE y 1.335 0.0100 1.335 0.0100 -D2R C2 N3 SINGLE y 1.349 0.0118 1.349 0.0118 -D2R C2 NAC SINGLE n 1.335 0.0101 1.335 0.0101 -D2R N3 C4 DOUBLE y 1.362 0.0100 1.362 0.0100 -D2R C4 NAQ SINGLE y 1.362 0.0100 1.362 0.0100 -D2R C4 C5 SINGLE y 1.430 0.0145 1.430 0.0145 -D2R C5 CAX SINGLE y 1.432 0.0135 1.432 0.0135 -D2R C5 C6 DOUBLE y 1.443 0.0100 1.443 0.0100 -D2R C6 NAD SINGLE n 1.341 0.0100 1.341 0.0100 -D2R CAA OAT SINGLE n 1.424 0.0117 1.424 0.0117 -D2R CAB CAX SINGLE n 1.514 0.0100 1.514 0.0100 -D2R OAE CAU DOUBLE n 1.247 0.0187 1.247 0.0187 -D2R OAF CAU SINGLE n 1.247 0.0187 1.247 0.0187 -D2R CAG CAM SINGLE n 1.468 0.0104 1.468 0.0104 -D2R CAG CAH TRIPLE n 1.190 0.0100 1.190 0.0100 -D2R CAH CAZ SINGLE n 1.439 0.0100 1.439 0.0100 -D2R CAI CAJ DOUBLE y 1.379 0.0100 1.379 0.0100 -D2R CAI CAY SINGLE y 1.386 0.0109 1.386 0.0109 -D2R CAJ CAZ SINGLE y 1.395 0.0100 1.395 0.0100 -D2R CAK NAQ DOUBLE y 1.320 0.0100 1.320 0.0100 -D2R CAK CBA SINGLE y 1.435 0.0196 1.435 0.0196 -D2R CAL CBB SINGLE y 1.391 0.0103 1.391 0.0103 -D2R CAL CAY DOUBLE y 1.386 0.0100 1.386 0.0100 -D2R CAM CAN SINGLE n 1.519 0.0149 1.519 0.0149 -D2R CAN CAO SINGLE n 1.519 0.0200 1.519 0.0200 -D2R CAO CAU SINGLE n 1.519 0.0109 1.519 0.0109 -D2R CAP CBA SINGLE n 1.517 0.0100 1.517 0.0100 -D2R CAP CBB SINGLE n 1.524 0.0100 1.524 0.0100 -D2R OAT CAY SINGLE n 1.372 0.0100 1.372 0.0100 -D2R CAX CBA DOUBLE y 1.396 0.0152 1.396 0.0152 -D2R CAZ CBB DOUBLE y 1.406 0.0100 1.406 0.0100 -D2R CAA HAA SINGLE n 1.089 0.0100 0.971 0.0157 -D2R CAA HAAA SINGLE n 1.089 0.0100 0.971 0.0157 -D2R CAA HAAB SINGLE n 1.089 0.0100 0.971 0.0157 -D2R CAB HAB SINGLE n 1.089 0.0100 0.973 0.0200 -D2R CAB HABA SINGLE n 1.089 0.0100 0.973 0.0200 -D2R CAB HABB SINGLE n 1.089 0.0100 0.973 0.0200 -D2R NAC HNAC SINGLE n 1.016 0.0100 0.877 0.0200 -D2R NAC HNAA SINGLE n 1.016 0.0100 0.877 0.0200 -D2R NAD HNAD SINGLE n 1.016 0.0100 0.880 0.0200 -D2R NAD HNAB SINGLE n 1.016 0.0100 0.880 0.0200 -D2R CAI HAI SINGLE n 1.082 0.0130 0.942 0.0129 -D2R CAJ HAJ SINGLE n 1.082 0.0130 0.942 0.0136 -D2R CAK HAK SINGLE n 1.082 0.0130 0.944 0.0200 -D2R CAL HAL SINGLE n 1.082 0.0130 0.945 0.0164 -D2R CAM HAM SINGLE n 1.089 0.0100 0.983 0.0183 -D2R CAM HAMA SINGLE n 1.089 0.0100 0.983 0.0183 -D2R CAN HAN SINGLE n 1.089 0.0100 0.980 0.0188 -D2R CAN HANA SINGLE n 1.089 0.0100 0.980 0.0188 -D2R CAO HAO SINGLE n 1.089 0.0100 0.981 0.0185 -D2R CAO HAOA SINGLE n 1.089 0.0100 0.981 0.0185 -D2R CAP HAP SINGLE n 1.089 0.0100 0.983 0.0146 -D2R CAP HAPA SINGLE n 1.089 0.0100 0.983 0.0146 +D2R N1 C2 DOUBLE y 1.366 0.0100 1.366 0.0100 +D2R N1 C6 SINGLE y 1.328 0.0102 1.328 0.0102 +D2R C2 N3 SINGLE y 1.342 0.0100 1.342 0.0100 +D2R C2 NAC SINGLE n 1.341 0.0144 1.341 0.0144 +D2R N3 C4 DOUBLE y 1.361 0.0100 1.361 0.0100 +D2R C4 NAQ SINGLE y 1.362 0.0100 1.362 0.0100 +D2R C4 C5 SINGLE y 1.409 0.0100 1.409 0.0100 +D2R C5 CAX SINGLE y 1.394 0.0200 1.394 0.0200 +D2R C5 C6 DOUBLE y 1.448 0.0165 1.448 0.0165 +D2R C6 NAD SINGLE n 1.339 0.0137 1.339 0.0137 +D2R CAA OAT SINGLE n 1.424 0.0142 1.424 0.0142 +D2R CAB CAX SINGLE n 1.515 0.0100 1.515 0.0100 +D2R OAE CAU DOUBLE n 1.249 0.0161 1.249 0.0161 +D2R OAF CAU SINGLE n 1.249 0.0161 1.249 0.0161 +D2R CAG CAM SINGLE n 1.464 0.0100 1.464 0.0100 +D2R CAG CAH TRIPLE n 1.193 0.0100 1.193 0.0100 +D2R CAH CAZ SINGLE n 1.437 0.0100 1.437 0.0100 +D2R CAI CAJ DOUBLE y 1.387 0.0100 1.387 0.0100 +D2R CAI CAY SINGLE y 1.385 0.0121 1.385 0.0121 +D2R CAJ CAZ SINGLE y 1.398 0.0100 1.398 0.0100 +D2R CAK NAQ DOUBLE y 1.314 0.0100 1.314 0.0100 +D2R CAK CBA SINGLE y 1.410 0.0100 1.410 0.0100 +D2R CAL CBB SINGLE y 1.387 0.0149 1.387 0.0149 +D2R CAL CAY DOUBLE y 1.384 0.0108 1.384 0.0108 +D2R CAM CAN SINGLE n 1.526 0.0200 1.526 0.0200 +D2R CAN CAO SINGLE n 1.517 0.0196 1.517 0.0196 +D2R CAO CAU SINGLE n 1.518 0.0135 1.518 0.0135 +D2R CAP CBA SINGLE n 1.515 0.0100 1.515 0.0100 +D2R CAP CBB SINGLE n 1.524 0.0100 1.524 0.0100 +D2R OAT CAY SINGLE n 1.371 0.0100 1.371 0.0100 +D2R CAX CBA DOUBLE y 1.400 0.0109 1.400 0.0109 +D2R CAZ CBB DOUBLE y 1.406 0.0100 1.406 0.0100 +D2R CAA HAA SINGLE n 1.092 0.0100 0.971 0.0159 +D2R CAA HAAA SINGLE n 1.092 0.0100 0.971 0.0159 +D2R CAA HAAB SINGLE n 1.092 0.0100 0.971 0.0159 +D2R CAB HAB SINGLE n 1.092 0.0100 0.970 0.0185 +D2R CAB HABA SINGLE n 1.092 0.0100 0.970 0.0185 +D2R CAB HABB SINGLE n 1.092 0.0100 0.970 0.0185 +D2R NAC HNAC SINGLE n 1.013 0.0120 0.877 0.0200 +D2R NAC HNAA SINGLE n 1.013 0.0120 0.877 0.0200 +D2R NAD HNAD SINGLE n 1.013 0.0120 0.875 0.0200 +D2R NAD HNAB SINGLE n 1.013 0.0120 0.875 0.0200 +D2R CAI HAI SINGLE n 1.085 0.0150 0.943 0.0166 +D2R CAJ HAJ SINGLE n 1.085 0.0150 0.942 0.0131 +D2R CAK HAK SINGLE n 1.085 0.0150 0.932 0.0100 +D2R CAL HAL SINGLE n 1.085 0.0150 0.945 0.0144 +D2R CAM HAM SINGLE n 1.092 0.0100 0.979 0.0200 +D2R CAM HAMA SINGLE n 1.092 0.0100 0.979 0.0200 +D2R CAN HAN SINGLE n 1.092 0.0100 0.981 0.0154 +D2R CAN HANA SINGLE n 1.092 0.0100 0.981 0.0154 +D2R CAO HAO SINGLE n 1.092 0.0100 0.981 0.0172 +D2R CAO HAOA SINGLE n 1.092 0.0100 0.981 0.0172 +D2R CAP HAP SINGLE n 1.092 0.0100 0.983 0.0145 +D2R CAP HAPA SINGLE n 1.092 0.0100 0.983 0.0145 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -144,96 +202,97 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -D2R C2 N1 C6 117.787 1.50 -D2R N1 C2 N3 124.057 1.50 -D2R N1 C2 NAC 117.970 1.50 -D2R N3 C2 NAC 117.973 1.50 -D2R C2 N3 C4 117.476 1.50 -D2R N3 C4 NAQ 117.041 1.50 -D2R N3 C4 C5 121.170 1.50 -D2R NAQ C4 C5 121.790 1.50 -D2R C4 C5 CAX 118.694 1.50 -D2R C4 C5 C6 118.899 1.50 -D2R CAX C5 C6 122.407 1.75 -D2R N1 C6 C5 120.612 1.50 -D2R N1 C6 NAD 118.060 1.50 -D2R C5 C6 NAD 121.328 1.50 -D2R OAT CAA HAA 109.428 1.50 -D2R OAT CAA HAAA 109.428 1.50 -D2R OAT CAA HAAB 109.428 1.50 -D2R HAA CAA HAAA 109.509 1.50 -D2R HAA CAA HAAB 109.509 1.50 -D2R HAAA CAA HAAB 109.509 1.50 -D2R CAX CAB HAB 109.470 1.50 -D2R CAX CAB HABA 109.470 1.50 -D2R CAX CAB HABB 109.470 1.50 -D2R HAB CAB HABA 109.180 1.50 -D2R HAB CAB HABB 109.180 1.50 -D2R HABA CAB HABB 109.180 1.50 -D2R C2 NAC HNAC 119.843 1.50 -D2R C2 NAC HNAA 119.843 1.50 -D2R HNAC NAC HNAA 120.314 1.96 -D2R C6 NAD HNAD 119.848 1.50 -D2R C6 NAD HNAB 119.848 1.50 -D2R HNAD NAD HNAB 120.304 1.50 -D2R CAM CAG CAH 176.729 1.94 -D2R CAG CAH CAZ 177.148 2.11 -D2R CAJ CAI CAY 119.917 1.50 -D2R CAJ CAI HAI 120.060 1.50 -D2R CAY CAI HAI 120.023 1.50 -D2R CAI CAJ CAZ 120.117 1.50 -D2R CAI CAJ HAJ 119.737 1.50 -D2R CAZ CAJ HAJ 120.147 1.50 -D2R NAQ CAK CBA 123.295 1.51 -D2R NAQ CAK HAK 118.412 1.50 -D2R CBA CAK HAK 118.293 1.50 -D2R CBB CAL CAY 120.999 1.50 -D2R CBB CAL HAL 119.095 1.50 -D2R CAY CAL HAL 119.906 1.50 -D2R CAG CAM CAN 111.839 1.50 -D2R CAG CAM HAM 107.904 3.00 -D2R CAG CAM HAMA 107.904 3.00 -D2R CAN CAM HAM 109.246 1.50 -D2R CAN CAM HAMA 109.246 1.50 -D2R HAM CAM HAMA 107.879 1.85 -D2R CAM CAN CAO 113.194 1.69 -D2R CAM CAN HAN 108.651 1.50 -D2R CAM CAN HANA 108.651 1.50 -D2R CAO CAN HAN 109.164 1.50 -D2R CAO CAN HANA 109.164 1.50 -D2R HAN CAN HANA 107.646 1.50 -D2R CAN CAO CAU 114.612 2.19 -D2R CAN CAO HAO 108.815 1.50 -D2R CAN CAO HAOA 108.815 1.50 -D2R CAU CAO HAO 108.404 1.50 -D2R CAU CAO HAOA 108.404 1.50 -D2R HAO CAO HAOA 107.521 1.50 -D2R CBA CAP CBB 113.189 2.84 -D2R CBA CAP HAP 108.909 1.50 -D2R CBA CAP HAPA 108.909 1.50 -D2R CBB CAP HAP 108.944 1.50 -D2R CBB CAP HAPA 108.944 1.50 -D2R HAP CAP HAPA 107.770 1.50 -D2R C4 NAQ CAK 117.269 1.50 -D2R CAA OAT CAY 117.529 1.50 -D2R OAE CAU OAF 123.571 1.50 -D2R OAE CAU CAO 118.214 1.64 -D2R OAF CAU CAO 118.214 1.64 -D2R C5 CAX CAB 120.239 1.70 -D2R C5 CAX CBA 119.177 1.50 -D2R CAB CAX CBA 120.584 1.50 -D2R CAI CAY CAL 120.225 1.50 -D2R CAI CAY OAT 119.826 3.00 -D2R CAL CAY OAT 119.948 3.00 -D2R CAH CAZ CAJ 119.957 1.50 -D2R CAH CAZ CBB 120.037 2.09 -D2R CAJ CAZ CBB 120.006 1.50 -D2R CAK CBA CAP 119.213 3.00 -D2R CAK CBA CAX 119.776 1.50 -D2R CAP CBA CAX 121.011 1.78 -D2R CAL CBB CAP 118.963 1.50 -D2R CAL CBB CAZ 118.736 1.50 -D2R CAP CBB CAZ 122.301 1.50 +D2R C2 N1 C6 117.099 1.50 +D2R N1 C2 N3 126.960 1.50 +D2R N1 C2 NAC 116.399 1.84 +D2R N3 C2 NAC 116.641 1.50 +D2R C2 N3 C4 115.856 1.50 +D2R N3 C4 NAQ 117.170 1.50 +D2R N3 C4 C5 121.296 1.50 +D2R NAQ C4 C5 121.535 1.50 +D2R C4 C5 CAX 118.369 1.50 +D2R C4 C5 C6 118.043 1.54 +D2R CAX C5 C6 123.589 3.00 +D2R N1 C6 C5 120.747 1.50 +D2R N1 C6 NAD 117.118 2.23 +D2R C5 C6 NAD 122.134 1.50 +D2R OAT CAA HAA 109.437 1.50 +D2R OAT CAA HAAA 109.437 1.50 +D2R OAT CAA HAAB 109.437 1.50 +D2R HAA CAA HAAA 109.501 1.55 +D2R HAA CAA HAAB 109.501 1.55 +D2R HAAA CAA HAAB 109.501 1.55 +D2R CAX CAB HAB 109.471 1.50 +D2R CAX CAB HABA 109.471 1.50 +D2R CAX CAB HABB 109.471 1.50 +D2R HAB CAB HABA 109.207 2.17 +D2R HAB CAB HABB 109.207 2.17 +D2R HABA CAB HABB 109.207 2.17 +D2R C2 NAC HNAC 119.342 2.53 +D2R C2 NAC HNAA 119.342 2.53 +D2R HNAC NAC HNAA 121.315 3.00 +D2R C6 NAD HNAD 120.200 1.50 +D2R C6 NAD HNAB 120.200 1.50 +D2R HNAD NAD HNAB 119.599 3.00 +D2R CAM CAG CAH 180.000 3.00 +D2R CAG CAH CAZ 180.000 3.00 +D2R CAJ CAI CAY 119.957 1.50 +D2R CAJ CAI HAI 120.045 1.50 +D2R CAY CAI HAI 119.997 1.50 +D2R CAI CAJ CAZ 120.296 1.50 +D2R CAI CAJ HAJ 119.756 1.50 +D2R CAZ CAJ HAJ 119.948 1.50 +D2R NAQ CAK CBA 123.621 1.56 +D2R NAQ CAK HAK 118.262 1.50 +D2R CBA CAK HAK 118.118 1.50 +D2R CBB CAL CAY 120.873 1.50 +D2R CBB CAL HAL 119.192 1.50 +D2R CAY CAL HAL 119.936 1.50 +D2R CAG CAM CAN 112.171 2.35 +D2R CAG CAM HAM 108.951 3.00 +D2R CAG CAM HAMA 108.951 3.00 +D2R CAN CAM HAM 109.283 1.50 +D2R CAN CAM HAMA 109.283 1.50 +D2R HAM CAM HAMA 107.484 3.00 +D2R CAM CAN CAO 112.997 3.00 +D2R CAM CAN HAN 108.822 1.50 +D2R CAM CAN HANA 108.822 1.50 +D2R CAO CAN HAN 109.158 1.50 +D2R CAO CAN HANA 109.158 1.50 +D2R HAN CAN HANA 107.566 1.82 +D2R CAN CAO CAU 114.806 3.00 +D2R CAN CAO HAO 108.817 1.50 +D2R CAN CAO HAOA 108.817 1.50 +D2R CAU CAO HAO 108.472 1.50 +D2R CAU CAO HAOA 108.472 1.50 +D2R HAO CAO HAOA 107.541 1.92 +D2R CBA CAP CBB 112.982 3.00 +D2R CBA CAP HAP 108.956 1.50 +D2R CBA CAP HAPA 108.956 1.50 +D2R CBB CAP HAP 108.952 1.50 +D2R CBB CAP HAPA 108.952 1.50 +D2R HAP CAP HAPA 107.761 1.50 +D2R C4 NAQ CAK 117.596 2.32 +D2R CAA OAT CAY 117.513 1.50 +D2R OAE CAU OAF 123.498 1.82 +D2R OAE CAU CAO 118.251 3.00 +D2R OAF CAU CAO 118.251 3.00 +D2R C5 CAX CAB 120.431 2.86 +D2R C5 CAX CBA 119.165 1.67 +D2R CAB CAX CBA 120.404 3.00 +D2R CAI CAY CAL 120.134 1.50 +D2R CAI CAY OAT 119.628 3.00 +D2R CAL CAY OAT 120.238 3.00 +D2R CAH CAZ CAJ 120.058 2.02 +D2R CAH CAZ CBB 119.594 2.45 +D2R CAJ CAZ CBB 120.347 1.50 +D2R CAK CBA CAP 118.833 3.00 +D2R CAK CBA CAX 119.715 1.82 +D2R CAP CBA CAX 121.452 3.00 +D2R CAL CBB CAP 118.627 1.50 +D2R CAL CBB CAZ 118.393 1.50 +D2R CAP CBB CAZ 122.980 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -244,99 +303,129 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -D2R const_sp2_sp2_2 NAC C2 N1 C6 180.000 5.0 2 -D2R const_52 NAD C6 N1 C2 180.000 10.0 2 -D2R other_tor_1 CAM CAG CAH CAZ 180.000 10.0 1 -D2R sp3_sp3_5 CAH CAG CAM CAN 180.000 10.0 3 -D2R other_tor_2 CAG CAH CAZ CAJ 90.000 10.0 1 -D2R const_31 CAY CAI CAJ CAZ 0.000 10.0 2 -D2R const_54 CAJ CAI CAY OAT 180.000 10.0 2 -D2R const_36 CAI CAJ CAZ CAH 180.000 10.0 2 -D2R const_17 CBA CAK NAQ C4 0.000 10.0 2 -D2R const_20 NAQ CAK CBA CAP 180.000 10.0 2 -D2R const_48 CBB CAL CAY OAT 180.000 10.0 2 -D2R const_44 CAY CAL CBB CAP 180.000 10.0 2 -D2R sp3_sp3_8 CAG CAM CAN CAO 180.000 10.0 3 -D2R sp3_sp3_17 CAM CAN CAO CAU 180.000 10.0 3 -D2R const_sp2_sp2_4 NAC C2 N3 C4 180.000 5.0 2 -D2R sp2_sp2_1 N1 C2 NAC HNAC 180.000 5.0 2 -D2R sp2_sp3_8 OAE CAU CAO CAN 120.000 10.0 6 -D2R sp2_sp3_14 CAK CBA CAP CBB -90.000 10.0 6 -D2R sp2_sp3_20 CAL CBB CAP CBA -90.000 10.0 6 -D2R sp2_sp2_9 CAI CAY OAT CAA 180.000 5.0 2 -D2R const_26 CAB CAX CBA CAP 0.000 10.0 2 -D2R const_42 CAH CAZ CBB CAP 0.000 10.0 2 -D2R const_sp2_sp2_6 NAQ C4 N3 C2 180.000 5.0 2 -D2R const_16 N3 C4 NAQ CAK 180.000 10.0 2 -D2R const_sp2_sp2_8 N3 C4 C5 CAX 180.000 5.0 2 -D2R const_28 C4 C5 CAX CAB 180.000 10.0 2 -D2R const_12 C4 C5 C6 NAD 180.000 10.0 2 -D2R sp2_sp2_7 N1 C6 NAD HNAD 0.000 5.0 2 -D2R sp3_sp3_2 HAA CAA OAT CAY -60.000 10.0 3 -D2R sp2_sp3_1 C5 CAX CAB HAB 150.000 10.0 6 +D2R const_0 NAC C2 N1 C6 180.000 0.0 1 +D2R const_1 NAD C6 N1 C2 180.000 0.0 1 +D2R const_2 CAY CAI CAJ CAZ 0.000 0.0 1 +D2R const_3 CAJ CAI CAY OAT 180.000 0.0 1 +D2R const_4 CAI CAJ CAZ CAH 180.000 0.0 1 +D2R const_5 CBA CAK NAQ C4 0.000 0.0 1 +D2R const_6 NAQ CAK CBA CAP 180.000 0.0 1 +D2R const_7 CBB CAL CAY OAT 180.000 0.0 1 +D2R const_8 CAY CAL CBB CAP 180.000 0.0 1 +D2R sp3_sp3_1 CAG CAM CAN CAO 180.000 10.0 3 +D2R sp3_sp3_2 CAM CAN CAO CAU 180.000 10.0 3 +D2R const_9 NAC C2 N3 C4 180.000 0.0 1 +D2R sp2_sp2_1 N1 C2 NAC HNAC 180.000 5.0 2 +D2R sp2_sp3_1 OAE CAU CAO CAN 120.000 20.0 6 +D2R sp2_sp3_2 CAK CBA CAP CBB -90.000 20.0 6 +D2R sp2_sp3_3 CAL CBB CAP CBA -90.000 20.0 6 +D2R sp2_sp2_2 CAI CAY OAT CAA 180.000 5.0 2 +D2R const_10 CAB CAX CBA CAP 0.000 0.0 1 +D2R const_11 CAH CAZ CBB CAP 0.000 0.0 1 +D2R const_12 NAQ C4 N3 C2 180.000 0.0 1 +D2R const_13 N3 C4 NAQ CAK 180.000 0.0 1 +D2R const_14 N3 C4 C5 CAX 180.000 0.0 1 +D2R const_15 C4 C5 CAX CAB 180.000 0.0 1 +D2R const_16 C4 C5 C6 NAD 180.000 0.0 1 +D2R sp2_sp2_3 N1 C6 NAD HNAD 0.000 5.0 2 +D2R sp2_sp3_4 HAA CAA OAT CAY -60.000 20.0 3 +D2R sp2_sp3_5 C5 CAX CAB HAB 150.000 20.0 6 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -D2R plan-1 C2 0.020 -D2R plan-1 C4 0.020 -D2R plan-1 C5 0.020 -D2R plan-1 C6 0.020 -D2R plan-1 CAB 0.020 -D2R plan-1 CAK 0.020 -D2R plan-1 CAP 0.020 -D2R plan-1 CAX 0.020 -D2R plan-1 CBA 0.020 -D2R plan-1 HAK 0.020 -D2R plan-1 N1 0.020 -D2R plan-1 N3 0.020 -D2R plan-1 NAC 0.020 -D2R plan-1 NAD 0.020 -D2R plan-1 NAQ 0.020 -D2R plan-2 CAH 0.020 -D2R plan-2 CAI 0.020 -D2R plan-2 CAJ 0.020 -D2R plan-2 CAL 0.020 -D2R plan-2 CAP 0.020 -D2R plan-2 CAY 0.020 -D2R plan-2 CAZ 0.020 -D2R plan-2 CBB 0.020 -D2R plan-2 HAI 0.020 -D2R plan-2 HAJ 0.020 -D2R plan-2 HAL 0.020 -D2R plan-2 OAT 0.020 -D2R plan-3 C2 0.020 -D2R plan-3 HNAA 0.020 -D2R plan-3 HNAC 0.020 -D2R plan-3 NAC 0.020 -D2R plan-4 C6 0.020 -D2R plan-4 HNAB 0.020 -D2R plan-4 HNAD 0.020 -D2R plan-4 NAD 0.020 -D2R plan-5 CAO 0.020 -D2R plan-5 CAU 0.020 -D2R plan-5 OAE 0.020 -D2R plan-5 OAF 0.020 +D2R plan-1 C2 0.020 +D2R plan-1 C4 0.020 +D2R plan-1 C5 0.020 +D2R plan-1 C6 0.020 +D2R plan-1 CAX 0.020 +D2R plan-1 N1 0.020 +D2R plan-1 N3 0.020 +D2R plan-1 NAC 0.020 +D2R plan-1 NAD 0.020 +D2R plan-1 NAQ 0.020 +D2R plan-2 CAH 0.020 +D2R plan-2 CAI 0.020 +D2R plan-2 CAJ 0.020 +D2R plan-2 CAL 0.020 +D2R plan-2 CAP 0.020 +D2R plan-2 CAY 0.020 +D2R plan-2 CAZ 0.020 +D2R plan-2 CBB 0.020 +D2R plan-2 HAI 0.020 +D2R plan-2 HAJ 0.020 +D2R plan-2 HAL 0.020 +D2R plan-2 OAT 0.020 +D2R plan-3 C4 0.020 +D2R plan-3 C5 0.020 +D2R plan-3 C6 0.020 +D2R plan-3 CAB 0.020 +D2R plan-3 CAK 0.020 +D2R plan-3 CAP 0.020 +D2R plan-3 CAX 0.020 +D2R plan-3 CBA 0.020 +D2R plan-3 HAK 0.020 +D2R plan-3 N3 0.020 +D2R plan-3 NAQ 0.020 +D2R plan-4 C2 0.020 +D2R plan-4 HNAA 0.020 +D2R plan-4 HNAC 0.020 +D2R plan-4 NAC 0.020 +D2R plan-5 C6 0.020 +D2R plan-5 HNAB 0.020 +D2R plan-5 HNAD 0.020 +D2R plan-5 NAD 0.020 +D2R plan-6 CAO 0.020 +D2R plan-6 CAU 0.020 +D2R plan-6 OAE 0.020 +D2R plan-6 OAF 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +D2R ring-1 N1 YES +D2R ring-1 C2 YES +D2R ring-1 N3 YES +D2R ring-1 C4 YES +D2R ring-1 C5 YES +D2R ring-1 C6 YES +D2R ring-2 CAI YES +D2R ring-2 CAJ YES +D2R ring-2 CAL YES +D2R ring-2 CAY YES +D2R ring-2 CAZ YES +D2R ring-2 CBB YES +D2R ring-3 C4 YES +D2R ring-3 C5 YES +D2R ring-3 CAK YES +D2R ring-3 NAQ YES +D2R ring-3 CAX YES +D2R ring-3 CBA YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -D2R SMILES ACDLabs 12.01 O=C(O)CCCC#Cc1ccc(OC)cc1Cc2c(c3c(nc2)nc(nc3N)N)C -D2R InChI InChI 1.03 InChI=1S/C22H23N5O3/c1-13-16(12-25-21-19(13)20(23)26-22(24)27-21)10-15-11-17(30-2)9-8-14(15)6-4-3-5-7-18(28)29/h8-9,11-12H,3,5,7,10H2,1-2H3,(H,28,29)(H4,23,24,25,26,27) -D2R InChIKey InChI 1.03 MAWHZPJVFGJFTF-UHFFFAOYSA-N -D2R SMILES_CANONICAL CACTVS 3.370 COc1ccc(C#CCCCC(O)=O)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 -D2R SMILES CACTVS 3.370 COc1ccc(C#CCCCC(O)=O)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 -D2R SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3C#CCCCC(=O)O)OC -D2R SMILES "OpenEye OEToolkits" 1.7.2 Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3C#CCCCC(=O)O)OC +D2R SMILES ACDLabs 12.01 "O=C(O)CCCC#Cc1ccc(OC)cc1Cc2c(c3c(nc2)nc(nc3N)N)C" +D2R InChI InChI 1.03 "InChI=1S/C22H23N5O3/c1-13-16(12-25-21-19(13)20(23)26-22(24)27-21)10-15-11-17(30-2)9-8-14(15)6-4-3-5-7-18(28)29/h8-9,11-12H,3,5,7,10H2,1-2H3,(H,28,29)(H4,23,24,25,26,27)" +D2R InChIKey InChI 1.03 MAWHZPJVFGJFTF-UHFFFAOYSA-N +D2R SMILES_CANONICAL CACTVS 3.370 "COc1ccc(C#CCCCC(O)=O)c(Cc2cnc3nc(N)nc(N)c3c2C)c1" +D2R SMILES CACTVS 3.370 "COc1ccc(C#CCCCC(O)=O)c(Cc2cnc3nc(N)nc(N)c3c2C)c1" +D2R SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3C#CCCCC(=O)O)OC" +D2R SMILES "OpenEye OEToolkits" 1.7.2 "Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3C#CCCCC(=O)O)OC" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -D2R acedrg 243 "dictionary generator" -D2R acedrg_database 11 "data source" -D2R rdkit 2017.03.2 "Chemoinformatics tool" -D2R refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +D2R acedrg 326 "dictionary generator" +D2R acedrg_database 12 "data source" +D2R rdkit 2023.03.3 "Chemoinformatics tool" +D2R servalcat 0.4.120 'optimization tool' diff --git a/d/D32.cif b/d/D32.cif index 27c1c570b..62e1a6f15 100644 --- a/d/D32.cif +++ b/d/D32.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,147 +7,212 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -D32 D32 "(2,3-dimethyl-4-{[2-(prop-2-yn-1-yloxy)-4-{[4-(trifluoromethyl)phenoxy]methyl}phenyl]sulfanyl}phenoxy)acetic acid" NON-POLYMER 58 36 . -# +D32 D32 "(2,3-dimethyl-4-{[2-(prop-2-yn-1-yloxy)-4-{[4-(trifluoromethyl)phenoxy]methyl}phenyl]sulfanyl}phenoxy)acetic acid" NON-POLYMER 58 36 . + data_comp_D32 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -D32 O22 O OC -1 35.011 76.575 -4.499 -D32 C17 C C 0 34.670 75.928 -5.508 -D32 O21 O O 0 34.879 76.265 -6.691 -D32 C14 C CH2 0 33.938 74.615 -5.281 -D32 O11 O O2 0 34.623 73.543 -5.920 -D32 C5 C CR6 0 35.435 72.685 -5.216 -D32 C10 C CR16 0 36.302 73.129 -4.226 -D32 C8 C CR16 0 37.106 72.228 -3.558 -D32 C2 C CR6 0 35.377 71.326 -5.562 -D32 C6 C CH3 0 34.420 70.902 -6.654 -D32 C1 C CR6 0 36.202 70.404 -4.883 -D32 C4 C CH3 0 36.155 68.936 -5.241 -D32 C3 C CR6 0 37.086 70.875 -3.895 -D32 S7 S S2 0 38.143 69.853 -2.900 -D32 C13 C CR6 0 36.970 69.486 -1.626 -D32 C16 C CR16 0 36.679 70.522 -0.742 -D32 C20 C CR16 0 35.744 70.323 0.255 -D32 C15 C CR6 0 36.283 68.263 -1.570 -D32 O1 O O2 0 36.630 67.310 -2.500 -D32 C7 C CH2 0 35.860 66.119 -2.707 -D32 C11 C CSP 0 36.248 65.108 -1.728 -D32 C19 C CSP 0 36.571 64.330 -0.914 -D32 C18 C CR16 0 35.343 68.091 -0.550 -D32 C23 C CR6 0 35.069 69.115 0.358 -D32 C24 C CH2 0 34.029 68.904 1.425 -D32 O25 O O2 0 33.058 69.978 1.475 -D32 C26 C CR6 0 32.557 70.547 0.326 -D32 C28 C CR16 0 32.469 71.935 0.319 -D32 C30 C CR16 0 31.974 72.600 -0.796 -D32 C27 C CR16 0 32.139 69.827 -0.790 -D32 C29 C CR16 0 31.650 70.494 -1.907 -D32 C31 C CR6 0 31.565 71.884 -1.918 -D32 C32 C CT 0 31.027 72.593 -3.123 -D32 F34 F F 0 29.698 72.618 -3.148 -D32 F35 F F 0 31.400 72.027 -4.267 -D32 F33 F F 0 31.415 73.862 -3.213 -D32 H14 H H 0 33.037 74.683 -5.645 -D32 H14A H H 0 33.863 74.446 -4.325 -D32 H10 H H 0 36.338 74.047 -4.000 -D32 H8 H H 0 37.684 72.531 -2.881 -D32 H6 H H 0 34.339 69.938 -6.691 -D32 H6A H H 0 34.741 71.225 -7.512 -D32 H6B H H 0 33.541 71.278 -6.484 -D32 H4 H H 0 36.879 68.459 -4.813 -D32 H4A H H 0 36.244 68.833 -6.202 -D32 H4B H H 0 35.308 68.559 -4.954 -D32 H16 H H 0 37.133 71.341 -0.816 -D32 H20 H H 0 35.554 71.020 0.861 -D32 H7 H H 0 36.025 65.779 -3.610 -D32 H7A H H 0 34.904 66.316 -2.627 -D32 H19 H H 0 36.872 63.725 -0.243 -D32 H18 H H 0 34.882 67.272 -0.472 -D32 H24 H H 0 34.471 68.835 2.294 -D32 H24A H H 0 33.560 68.061 1.263 -D32 H28 H H 0 32.747 72.427 1.074 -D32 H30 H H 0 31.922 73.541 -0.782 -D32 H27 H H 0 32.199 68.886 -0.794 -D32 H29 H H 0 31.373 69.993 -2.657 +D32 O22 O22 O OC -1 -7.442 2.369 -3.419 +D32 C17 C17 C C 0 -7.682 2.674 -2.229 +D32 O21 O21 O O 0 -8.803 2.620 -1.677 +D32 C14 C14 C CH2 0 -6.518 3.151 -1.376 +D32 O11 O11 O O 0 -6.168 2.177 -0.398 +D32 C5 C5 C CR6 0 -4.925 1.850 0.121 +D32 C10 C10 C CR16 0 -3.765 2.582 -0.078 +D32 C8 C8 C CR16 0 -2.573 2.151 0.461 +D32 C2 C2 C CR6 0 -4.895 0.687 0.922 +D32 C6 C6 C CH3 0 -6.175 -0.094 1.135 +D32 C1 C1 C CR6 0 -3.670 0.272 1.490 +D32 C4 C4 C CH3 0 -3.608 -0.981 2.349 +D32 C3 C3 C CR6 0 -2.524 1.067 1.315 +D32 S7 S7 S S2 0 -0.980 0.459 1.968 +D32 C13 C13 C CR6 0 0.143 0.404 0.595 +D32 C16 C16 C CR16 0 0.604 1.468 -0.176 +D32 C20 C20 C CR16 0 1.495 1.242 -1.206 +D32 C15 C15 C CR6 0 0.691 -0.865 0.411 +D32 O1 O1 O O 0 0.142 -1.795 1.268 +D32 C7 C7 C CH2 0 0.399 -3.205 1.371 +D32 C11 C11 C CSP 0 -0.486 -3.938 0.472 +D32 C19 C19 C CSP 0 -1.201 -4.524 -0.248 +D32 C18 C18 C CR16 0 1.568 -1.085 -0.646 +D32 C23 C23 C CR6 0 1.990 -0.025 -1.445 +D32 C24 C24 C CH2 0 2.963 -0.251 -2.568 +D32 O25 O25 O O 0 4.189 0.461 -2.304 +D32 C26 C26 C CR6 0 5.130 -0.009 -1.413 +D32 C28 C28 C CR16 0 5.161 -1.197 -0.682 +D32 C30 C30 C CR16 0 6.223 -1.467 0.164 +D32 C27 C27 C CR16 0 6.177 0.890 -1.291 +D32 C29 C29 C CR16 0 7.239 0.620 -0.445 +D32 C31 C31 C CR6 0 7.273 -0.565 0.281 +D32 C32 C32 C CT 0 8.421 -0.859 1.203 +D32 F34 F34 F F 0 8.195 -0.459 2.441 +D32 F35 F35 F F 0 8.723 -2.146 1.292 +D32 F33 F33 F F 0 9.564 -0.294 0.847 +D32 H14 H14 H H 0 -6.764 3.986 -0.933 +D32 H14A H14A H H 0 -5.752 3.330 -1.956 +D32 H10 H10 H H 0 -3.778 3.360 -0.607 +D32 H8 H8 H H 0 -1.811 2.673 0.340 +D32 H6 H6 H H 0 -6.063 -1.011 0.831 +D32 H6A H6A H H 0 -6.911 0.298 0.641 +D32 H6B H6B H H 0 -6.410 -0.095 2.079 +D32 H4 H4 H H 0 -2.692 -1.257 2.491 +D32 H4A H4A H H 0 -4.071 -1.712 1.907 +D32 H4B H4B H H 0 -4.024 -0.806 3.211 +D32 H16 H16 H H 0 0.272 2.330 -0.028 +D32 H20 H20 H H 0 1.775 1.965 -1.745 +D32 H7 H7 H H 0 0.247 -3.499 2.292 +D32 H7A H7A H H 0 1.332 -3.391 1.141 +D32 H19 H19 H H 0 -1.784 -5.000 -0.833 +D32 H18 H18 H H 0 1.903 -1.954 -0.800 +D32 H24 H24 H H 0 2.574 0.076 -3.405 +D32 H24A H24A H H 0 3.147 -1.208 -2.675 +D32 H28 H28 H H 0 4.460 -1.820 -0.755 +D32 H30 H30 H H 0 6.230 -2.273 0.653 +D32 H27 H27 H H 0 6.162 1.693 -1.783 +D32 H29 H29 H H 0 7.941 1.245 -0.373 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +D32 O22 O(CCO) +D32 C17 C(CHHO)(O)2 +D32 O21 O(CCO) +D32 C14 C(OC[6a])(COO)(H)2 +D32 O11 O(C[6a]C[6a]2)(CCHH) +D32 C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,1|C<4>,1|H<1>} +D32 C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|S<2>} +D32 C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|O<2>} +D32 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CH3){1|C<3>,1|H<1>,1|S<2>} +D32 C6 C(C[6a]C[6a]2)(H)3 +D32 C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(CH3){1|C<3>,1|H<1>,1|O<2>} +D32 C4 C(C[6a]C[6a]2)(H)3 +D32 C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,1|C<4>,1|H<1>} +D32 S7 S(C[6a]C[6a]2)2 +D32 C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,2|H<1>} +D32 C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|O<2>} +D32 C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<2>} +D32 C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|C<3>,1|C<4>,1|H<1>} +D32 O1 O(C[6a]C[6a]2)(CCHH) +D32 C7 C(OC[6a])(CC)(H)2 +D32 C11 C(CHHO)(CH) +D32 C19 C(CC)(H) +D32 C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|S<2>} +D32 C23 C[6a](C[6a]C[6a]H)2(CHHO){1|C<3>,1|H<1>,1|O<2>} +D32 C24 C(C[6a]C[6a]2)(OC[6a])(H)2 +D32 O25 O(C[6a]C[6a]2)(CC[6a]HH) +D32 C26 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +D32 C28 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +D32 C30 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +D32 C27 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +D32 C29 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +D32 C31 C[6a](C[6a]C[6a]H)2(CF3){1|C<3>,2|H<1>} +D32 C32 C(C[6a]C[6a]2)(F)3 +D32 F34 F(CC[6a]FF) +D32 F35 F(CC[6a]FF) +D32 F33 F(CC[6a]FF) +D32 H14 H(CCHO) +D32 H14A H(CCHO) +D32 H10 H(C[6a]C[6a]2) +D32 H8 H(C[6a]C[6a]2) +D32 H6 H(CC[6a]HH) +D32 H6A H(CC[6a]HH) +D32 H6B H(CC[6a]HH) +D32 H4 H(CC[6a]HH) +D32 H4A H(CC[6a]HH) +D32 H4B H(CC[6a]HH) +D32 H16 H(C[6a]C[6a]2) +D32 H20 H(C[6a]C[6a]2) +D32 H7 H(CCHO) +D32 H7A H(CCHO) +D32 H19 H(CC) +D32 H18 H(C[6a]C[6a]2) +D32 H24 H(CC[6a]HO) +D32 H24A H(CC[6a]HO) +D32 H28 H(C[6a]C[6a]2) +D32 H30 H(C[6a]C[6a]2) +D32 H27 H(C[6a]C[6a]2) +D32 H29 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -D32 O22 C17 SINGLE n 1.247 0.0187 1.247 0.0187 -D32 C17 O21 DOUBLE n 1.247 0.0187 1.247 0.0187 -D32 C17 C14 SINGLE n 1.520 0.0100 1.520 0.0100 -D32 C14 O11 SINGLE n 1.420 0.0100 1.420 0.0100 -D32 O11 C5 SINGLE n 1.369 0.0105 1.369 0.0105 -D32 C5 C2 DOUBLE y 1.394 0.0100 1.394 0.0100 -D32 C5 C10 SINGLE y 1.385 0.0100 1.385 0.0100 -D32 C10 C8 DOUBLE y 1.381 0.0100 1.381 0.0100 -D32 C8 C3 SINGLE y 1.393 0.0100 1.393 0.0100 -D32 C2 C6 SINGLE n 1.506 0.0100 1.506 0.0100 -D32 C2 C1 SINGLE y 1.398 0.0100 1.398 0.0100 -D32 C1 C4 SINGLE n 1.505 0.0100 1.505 0.0100 -D32 C1 C3 DOUBLE y 1.397 0.0100 1.397 0.0100 -D32 C3 S7 SINGLE n 1.772 0.0127 1.772 0.0127 -D32 S7 C13 SINGLE n 1.772 0.0127 1.772 0.0127 -D32 C13 C15 SINGLE y 1.400 0.0100 1.400 0.0100 -D32 C13 C16 DOUBLE y 1.392 0.0100 1.392 0.0100 -D32 C16 C20 SINGLE y 1.382 0.0100 1.382 0.0100 -D32 C20 C23 DOUBLE y 1.383 0.0105 1.383 0.0105 -D32 C15 O1 SINGLE n 1.370 0.0100 1.370 0.0100 -D32 C15 C18 DOUBLE y 1.388 0.0104 1.388 0.0104 -D32 O1 C7 SINGLE n 1.430 0.0100 1.430 0.0100 -D32 C7 C11 SINGLE n 1.460 0.0100 1.460 0.0100 -D32 C11 C19 TRIPLE n 1.171 0.0134 1.171 0.0134 -D32 C18 C23 SINGLE y 1.389 0.0100 1.389 0.0100 -D32 C23 C24 SINGLE n 1.502 0.0100 1.502 0.0100 -D32 C24 O25 SINGLE n 1.432 0.0146 1.432 0.0146 -D32 O25 C26 SINGLE n 1.370 0.0100 1.370 0.0100 -D32 C26 C27 SINGLE y 1.386 0.0109 1.386 0.0109 -D32 C26 C28 DOUBLE y 1.386 0.0109 1.386 0.0109 -D32 C28 C30 SINGLE y 1.385 0.0100 1.385 0.0100 -D32 C30 C31 DOUBLE y 1.387 0.0100 1.387 0.0100 -D32 C27 C29 DOUBLE y 1.385 0.0100 1.385 0.0100 -D32 C29 C31 SINGLE y 1.387 0.0100 1.387 0.0100 -D32 C31 C32 SINGLE n 1.493 0.0100 1.493 0.0100 -D32 C32 F35 SINGLE n 1.329 0.0183 1.329 0.0183 -D32 C32 F33 SINGLE n 1.329 0.0183 1.329 0.0183 -D32 C32 F34 SINGLE n 1.329 0.0183 1.329 0.0183 -D32 C14 H14 SINGLE n 1.089 0.0100 0.974 0.0102 -D32 C14 H14A SINGLE n 1.089 0.0100 0.974 0.0102 -D32 C10 H10 SINGLE n 1.082 0.0130 0.946 0.0100 -D32 C8 H8 SINGLE n 1.082 0.0130 0.940 0.0163 -D32 C6 H6 SINGLE n 1.089 0.0100 0.971 0.0135 -D32 C6 H6A SINGLE n 1.089 0.0100 0.971 0.0135 -D32 C6 H6B SINGLE n 1.089 0.0100 0.971 0.0135 -D32 C4 H4 SINGLE n 1.089 0.0100 0.971 0.0135 -D32 C4 H4A SINGLE n 1.089 0.0100 0.971 0.0135 -D32 C4 H4B SINGLE n 1.089 0.0100 0.971 0.0135 -D32 C16 H16 SINGLE n 1.082 0.0130 0.940 0.0163 -D32 C20 H20 SINGLE n 1.082 0.0130 0.943 0.0173 -D32 C7 H7 SINGLE n 1.089 0.0100 0.979 0.0110 -D32 C7 H7A SINGLE n 1.089 0.0100 0.979 0.0110 -D32 C19 H19 SINGLE n 1.048 0.0100 0.950 0.0200 -D32 C18 H18 SINGLE n 1.082 0.0130 0.945 0.0164 -D32 C24 H24 SINGLE n 1.089 0.0100 0.978 0.0133 -D32 C24 H24A SINGLE n 1.089 0.0100 0.978 0.0133 -D32 C28 H28 SINGLE n 1.082 0.0130 0.943 0.0169 -D32 C30 H30 SINGLE n 1.082 0.0130 0.943 0.0173 -D32 C27 H27 SINGLE n 1.082 0.0130 0.943 0.0169 -D32 C29 H29 SINGLE n 1.082 0.0130 0.943 0.0173 +D32 O22 C17 SINGLE n 1.251 0.0143 1.251 0.0143 +D32 C17 O21 DOUBLE n 1.251 0.0143 1.251 0.0143 +D32 C17 C14 SINGLE n 1.519 0.0100 1.519 0.0100 +D32 C14 O11 SINGLE n 1.419 0.0106 1.419 0.0106 +D32 O11 C5 SINGLE n 1.379 0.0103 1.379 0.0103 +D32 C5 C2 DOUBLE y 1.406 0.0100 1.406 0.0100 +D32 C5 C10 SINGLE y 1.385 0.0100 1.385 0.0100 +D32 C10 C8 DOUBLE y 1.384 0.0100 1.384 0.0100 +D32 C8 C3 SINGLE y 1.382 0.0100 1.382 0.0100 +D32 C2 C6 SINGLE n 1.507 0.0100 1.507 0.0100 +D32 C2 C1 SINGLE y 1.400 0.0100 1.400 0.0100 +D32 C1 C4 SINGLE n 1.509 0.0112 1.509 0.0112 +D32 C1 C3 DOUBLE y 1.398 0.0100 1.398 0.0100 +D32 C3 S7 SINGLE n 1.778 0.0100 1.778 0.0100 +D32 S7 C13 SINGLE n 1.772 0.0100 1.772 0.0100 +D32 C13 C15 SINGLE y 1.395 0.0100 1.395 0.0100 +D32 C13 C16 DOUBLE y 1.392 0.0100 1.392 0.0100 +D32 C16 C20 SINGLE y 1.384 0.0100 1.384 0.0100 +D32 C20 C23 DOUBLE y 1.383 0.0121 1.383 0.0121 +D32 C15 O1 SINGLE n 1.372 0.0108 1.372 0.0108 +D32 C15 C18 DOUBLE y 1.387 0.0100 1.387 0.0100 +D32 O1 C7 SINGLE n 1.431 0.0132 1.431 0.0132 +D32 C7 C11 SINGLE n 1.459 0.0100 1.459 0.0100 +D32 C11 C19 TRIPLE n 1.172 0.0135 1.172 0.0135 +D32 C18 C23 SINGLE y 1.390 0.0121 1.390 0.0121 +D32 C23 C24 SINGLE n 1.501 0.0100 1.501 0.0100 +D32 C24 O25 SINGLE n 1.434 0.0150 1.434 0.0150 +D32 O25 C26 SINGLE n 1.371 0.0100 1.371 0.0100 +D32 C26 C27 SINGLE y 1.385 0.0121 1.385 0.0121 +D32 C26 C28 DOUBLE y 1.385 0.0121 1.385 0.0121 +D32 C28 C30 SINGLE y 1.385 0.0100 1.385 0.0100 +D32 C30 C31 DOUBLE y 1.389 0.0100 1.389 0.0100 +D32 C27 C29 DOUBLE y 1.385 0.0100 1.385 0.0100 +D32 C29 C31 SINGLE y 1.389 0.0100 1.389 0.0100 +D32 C31 C32 SINGLE n 1.493 0.0128 1.493 0.0128 +D32 C32 F35 SINGLE n 1.323 0.0200 1.323 0.0200 +D32 C32 F33 SINGLE n 1.323 0.0200 1.323 0.0200 +D32 C32 F34 SINGLE n 1.323 0.0200 1.323 0.0200 +D32 C14 H14 SINGLE n 1.092 0.0100 0.977 0.0130 +D32 C14 H14A SINGLE n 1.092 0.0100 0.977 0.0130 +D32 C10 H10 SINGLE n 1.085 0.0150 0.942 0.0182 +D32 C8 H8 SINGLE n 1.085 0.0150 0.940 0.0159 +D32 C6 H6 SINGLE n 1.092 0.0100 0.972 0.0144 +D32 C6 H6A SINGLE n 1.092 0.0100 0.972 0.0144 +D32 C6 H6B SINGLE n 1.092 0.0100 0.972 0.0144 +D32 C4 H4 SINGLE n 1.092 0.0100 0.972 0.0144 +D32 C4 H4A SINGLE n 1.092 0.0100 0.972 0.0144 +D32 C4 H4B SINGLE n 1.092 0.0100 0.972 0.0144 +D32 C16 H16 SINGLE n 1.085 0.0150 0.940 0.0159 +D32 C20 H20 SINGLE n 1.085 0.0150 0.944 0.0143 +D32 C7 H7 SINGLE n 1.092 0.0100 0.979 0.0108 +D32 C7 H7A SINGLE n 1.092 0.0100 0.979 0.0108 +D32 C19 H19 SINGLE n 1.044 0.0220 0.953 0.0200 +D32 C18 H18 SINGLE n 1.085 0.0150 0.945 0.0144 +D32 C24 H24 SINGLE n 1.092 0.0100 0.980 0.0134 +D32 C24 H24A SINGLE n 1.092 0.0100 0.980 0.0134 +D32 C28 H28 SINGLE n 1.085 0.0150 0.942 0.0174 +D32 C30 H30 SINGLE n 1.085 0.0150 0.944 0.0143 +D32 C27 H27 SINGLE n 1.085 0.0150 0.942 0.0174 +D32 C29 H29 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -156,105 +220,106 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -D32 O22 C17 O21 125.570 1.50 -D32 O22 C17 C14 117.215 2.48 -D32 O21 C17 C14 117.215 2.48 -D32 C17 C14 O11 111.607 2.58 -D32 C17 C14 H14 109.314 1.50 -D32 C17 C14 H14A 109.314 1.50 -D32 O11 C14 H14 109.378 1.50 -D32 O11 C14 H14A 109.378 1.50 -D32 H14 C14 H14A 108.052 1.50 -D32 C14 O11 C5 117.150 2.12 -D32 O11 C5 C2 116.764 2.07 -D32 O11 C5 C10 122.589 1.50 -D32 C2 C5 C10 120.647 1.50 -D32 C5 C10 C8 119.929 1.50 -D32 C5 C10 H10 120.096 1.50 -D32 C8 C10 H10 119.982 1.50 -D32 C10 C8 C3 120.472 1.50 -D32 C10 C8 H8 119.914 1.50 -D32 C3 C8 H8 119.614 1.50 -D32 C5 C2 C6 119.823 1.50 -D32 C5 C2 C1 119.217 1.50 -D32 C6 C2 C1 120.960 1.50 -D32 C2 C6 H6 109.993 1.51 -D32 C2 C6 H6A 109.993 1.51 -D32 C2 C6 H6B 109.993 1.51 -D32 H6 C6 H6A 109.348 1.50 -D32 H6 C6 H6B 109.348 1.50 -D32 H6A C6 H6B 109.348 1.50 -D32 C2 C1 C4 119.700 1.50 -D32 C2 C1 C3 119.433 1.50 -D32 C4 C1 C3 120.867 1.50 -D32 C1 C4 H4 109.463 1.50 -D32 C1 C4 H4A 109.463 1.50 -D32 C1 C4 H4B 109.463 1.50 -D32 H4 C4 H4A 109.348 1.50 -D32 H4 C4 H4B 109.348 1.50 -D32 H4A C4 H4B 109.348 1.50 -D32 C8 C3 C1 120.295 1.50 -D32 C8 C3 S7 119.852 2.83 -D32 C1 C3 S7 119.852 2.83 -D32 C3 S7 C13 120.000 3.00 -D32 S7 C13 C15 119.048 2.83 -D32 S7 C13 C16 119.048 2.83 -D32 C15 C13 C16 121.904 1.50 -D32 C13 C16 C20 120.007 1.50 -D32 C13 C16 H16 119.563 1.50 -D32 C20 C16 H16 120.429 1.50 -D32 C16 C20 C23 120.503 1.50 -D32 C16 C20 H20 119.596 1.50 -D32 C23 C20 H20 119.901 1.50 -D32 C13 C15 O1 119.447 1.89 -D32 C13 C15 C18 119.292 1.74 -D32 O1 C15 C18 121.261 3.00 -D32 C15 O1 C7 116.802 1.86 -D32 O1 C7 C11 109.526 2.44 -D32 O1 C7 H7 109.530 1.50 -D32 O1 C7 H7A 109.530 1.50 -D32 C11 C7 H7 109.691 1.50 -D32 C11 C7 H7A 109.691 1.50 -D32 H7 C7 H7A 108.247 1.50 -D32 C7 C11 C19 177.647 1.50 -D32 C11 C19 H19 179.396 1.50 -D32 C15 C18 C23 119.738 1.50 -D32 C15 C18 H18 120.059 1.50 -D32 C23 C18 H18 120.203 1.50 -D32 C20 C23 C18 118.555 1.50 -D32 C20 C23 C24 121.234 1.50 -D32 C18 C23 C24 120.210 1.80 -D32 C23 C24 O25 109.292 2.21 -D32 C23 C24 H24 109.862 1.50 -D32 C23 C24 H24A 109.862 1.50 -D32 O25 C24 H24 109.697 1.50 -D32 O25 C24 H24A 109.697 1.50 -D32 H24 C24 H24A 108.398 1.50 -D32 C24 O25 C26 117.611 1.50 -D32 O25 C26 C27 120.074 3.00 -D32 O25 C26 C28 120.074 3.00 -D32 C27 C26 C28 119.851 1.50 -D32 C26 C28 C30 119.718 1.50 -D32 C26 C28 H28 120.122 1.50 -D32 C30 C28 H28 120.160 1.50 -D32 C28 C30 C31 120.305 1.50 -D32 C28 C30 H30 119.477 1.50 -D32 C31 C30 H30 120.218 1.50 -D32 C26 C27 C29 119.718 1.50 -D32 C26 C27 H27 120.122 1.50 -D32 C29 C27 H27 120.160 1.50 -D32 C27 C29 C31 120.305 1.50 -D32 C27 C29 H29 119.477 1.50 -D32 C31 C29 H29 120.218 1.50 -D32 C30 C31 C29 120.103 1.50 -D32 C30 C31 C32 119.948 1.50 -D32 C29 C31 C32 119.948 1.50 -D32 C31 C32 F35 112.813 1.50 -D32 C31 C32 F33 112.813 1.50 -D32 C31 C32 F34 112.813 1.50 -D32 F35 C32 F33 105.974 1.50 -D32 F35 C32 F34 105.974 1.50 -D32 F33 C32 F34 105.974 1.50 +D32 O22 C17 O21 125.571 1.50 +D32 O22 C17 C14 117.214 3.00 +D32 O21 C17 C14 117.214 3.00 +D32 C17 C14 O11 111.537 3.00 +D32 C17 C14 H14 109.297 1.50 +D32 C17 C14 H14A 109.297 1.50 +D32 O11 C14 H14 109.522 1.50 +D32 O11 C14 H14A 109.522 1.50 +D32 H14 C14 H14A 108.091 1.50 +D32 C14 O11 C5 116.956 3.00 +D32 O11 C5 C2 115.573 1.50 +D32 O11 C5 C10 123.782 2.58 +D32 C2 C5 C10 120.644 1.50 +D32 C5 C10 C8 119.997 1.50 +D32 C5 C10 H10 120.035 1.50 +D32 C8 C10 H10 119.967 1.50 +D32 C10 C8 C3 120.529 1.50 +D32 C10 C8 H8 119.986 1.50 +D32 C3 C8 H8 119.485 3.00 +D32 C5 C2 C6 119.974 1.50 +D32 C5 C2 C1 119.283 1.50 +D32 C6 C2 C1 120.743 1.68 +D32 C2 C6 H6 109.837 1.67 +D32 C2 C6 H6A 109.837 1.67 +D32 C2 C6 H6B 109.837 1.67 +D32 H6 C6 H6A 109.334 1.91 +D32 H6 C6 H6B 109.334 1.91 +D32 H6A C6 H6B 109.334 1.91 +D32 C2 C1 C4 119.670 1.68 +D32 C2 C1 C3 119.513 1.50 +D32 C4 C1 C3 120.817 1.50 +D32 C1 C4 H4 109.467 1.50 +D32 C1 C4 H4A 109.467 1.50 +D32 C1 C4 H4B 109.467 1.50 +D32 H4 C4 H4A 109.334 1.91 +D32 H4 C4 H4B 109.334 1.91 +D32 H4A C4 H4B 109.334 1.91 +D32 C8 C3 C1 120.034 1.50 +D32 C8 C3 S7 119.930 3.00 +D32 C1 C3 S7 120.036 3.00 +D32 C3 S7 C13 102.367 3.00 +D32 S7 C13 C15 120.066 3.00 +D32 S7 C13 C16 118.907 3.00 +D32 C15 C13 C16 121.027 3.00 +D32 C13 C16 C20 120.069 1.50 +D32 C13 C16 H16 119.544 1.59 +D32 C20 C16 H16 120.387 1.50 +D32 C16 C20 C23 120.569 1.50 +D32 C16 C20 H20 119.560 1.50 +D32 C23 C20 H20 119.872 1.50 +D32 C13 C15 O1 119.339 3.00 +D32 C13 C15 C18 119.627 1.77 +D32 O1 C15 C18 121.034 3.00 +D32 C15 O1 C7 116.684 3.00 +D32 O1 C7 C11 110.166 3.00 +D32 O1 C7 H7 109.505 1.50 +D32 O1 C7 H7A 109.505 1.50 +D32 C11 C7 H7 109.580 1.50 +D32 C11 C7 H7A 109.580 1.50 +D32 H7 C7 H7A 108.228 1.50 +D32 C7 C11 C19 180.000 3.00 +D32 C11 C19 H19 180.000 3.00 +D32 C15 C18 C23 119.818 1.50 +D32 C15 C18 H18 119.582 1.50 +D32 C23 C18 H18 120.601 1.50 +D32 C20 C23 C18 118.890 1.50 +D32 C20 C23 C24 121.108 1.89 +D32 C18 C23 C24 120.001 2.14 +D32 C23 C24 O25 109.078 3.00 +D32 C23 C24 H24 109.908 1.50 +D32 C23 C24 H24A 109.908 1.50 +D32 O25 C24 H24 109.776 1.50 +D32 O25 C24 H24A 109.776 1.50 +D32 H24 C24 H24A 108.452 1.50 +D32 C24 O25 C26 117.438 1.50 +D32 O25 C26 C27 120.044 3.00 +D32 O25 C26 C28 120.044 3.00 +D32 C27 C26 C28 119.913 1.50 +D32 C26 C28 C30 119.775 1.50 +D32 C26 C28 H28 120.087 1.50 +D32 C30 C28 H28 120.135 1.50 +D32 C28 C30 C31 120.177 1.50 +D32 C28 C30 H30 119.529 1.50 +D32 C31 C30 H30 120.293 1.50 +D32 C26 C27 C29 119.775 1.50 +D32 C26 C27 H27 120.087 1.50 +D32 C29 C27 H27 120.135 1.50 +D32 C27 C29 C31 120.177 1.50 +D32 C27 C29 H29 119.529 1.50 +D32 C31 C29 H29 120.293 1.50 +D32 C30 C31 C29 120.192 1.50 +D32 C30 C31 C32 119.903 1.50 +D32 C29 C31 C32 119.903 1.50 +D32 C31 C32 F35 112.985 1.80 +D32 C31 C32 F33 112.985 1.80 +D32 C31 C32 F34 112.985 1.80 +D32 F35 C32 F33 105.767 3.00 +D32 F35 C32 F34 105.767 3.00 +D32 F33 C32 F34 105.767 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -265,39 +330,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -D32 sp2_sp3_13 C2 C1 C4 H4 150.000 10.0 6 -D32 const_12 C4 C1 C3 S7 0.000 10.0 2 -D32 sp2_sp2_3 C8 C3 S7 C13 180.000 5.0 2 -D32 sp2_sp2_5 C15 C13 S7 C3 180.000 5.0 2 -D32 const_67 S7 C13 C16 C20 180.000 10.0 2 -D32 const_24 S7 C13 C15 O1 0.000 10.0 2 -D32 const_37 C13 C16 C20 C23 0.000 10.0 2 -D32 const_34 C16 C20 C23 C24 180.000 10.0 2 -D32 sp2_sp2_7 C13 C15 O1 C7 180.000 5.0 2 -D32 const_27 O1 C15 C18 C23 180.000 10.0 2 -D32 sp3_sp3_4 C11 C7 O1 C15 180.000 10.0 3 -D32 sp3_sp3_7 C19 C11 C7 O1 180.000 10.0 3 -D32 sp2_sp3_2 O22 C17 C14 O11 120.000 10.0 6 -D32 other_tor_1 C7 C11 C19 H19 180.000 10.0 1 -D32 const_30 C15 C18 C23 C24 180.000 10.0 2 -D32 sp2_sp3_20 C20 C23 C24 O25 -90.000 10.0 6 -D32 sp3_sp3_10 C23 C24 O25 C26 180.000 10.0 3 -D32 sp2_sp2_9 C27 C26 O25 C24 180.000 5.0 2 -D32 const_71 O25 C26 C28 C30 180.000 10.0 2 -D32 const_43 O25 C26 C27 C29 180.000 10.0 2 -D32 const_57 C26 C28 C30 C31 0.000 10.0 2 -D32 const_54 C28 C30 C31 C32 180.000 10.0 2 -D32 const_45 C26 C27 C29 C31 0.000 10.0 2 -D32 const_50 C27 C29 C31 C32 180.000 10.0 2 -D32 sp2_sp3_25 C30 C31 C32 F35 150.000 10.0 6 -D32 sp3_sp3_1 C17 C14 O11 C5 180.000 10.0 3 -D32 sp2_sp2_1 C2 C5 O11 C14 180.000 5.0 2 -D32 const_62 C8 C10 C5 O11 180.000 10.0 2 -D32 const_sp2_sp2_4 C6 C2 C5 O11 0.000 5.0 2 -D32 const_17 C5 C10 C8 C3 0.000 10.0 2 -D32 const_15 S7 C3 C8 C10 180.000 10.0 2 -D32 const_sp2_sp2_8 C4 C1 C2 C6 0.000 5.0 2 -D32 sp2_sp3_7 C5 C2 C6 H6 150.000 10.0 6 +D32 sp2_sp3_1 C2 C1 C4 H4 150.000 20.0 6 +D32 const_0 C4 C1 C3 S7 0.000 0.0 1 +D32 sp2_sp2_1 C8 C3 S7 C13 180.000 5.0 2 +D32 sp2_sp2_2 C15 C13 S7 C3 180.000 5.0 2 +D32 const_1 S7 C13 C16 C20 180.000 0.0 1 +D32 const_2 S7 C13 C15 O1 0.000 0.0 1 +D32 const_3 C13 C16 C20 C23 0.000 0.0 1 +D32 const_4 C16 C20 C23 C24 180.000 0.0 1 +D32 sp2_sp2_3 C13 C15 O1 C7 180.000 5.0 2 +D32 const_5 O1 C15 C18 C23 180.000 0.0 1 +D32 sp2_sp3_2 C11 C7 O1 C15 180.000 20.0 3 +D32 sp2_sp3_3 O22 C17 C14 O11 120.000 20.0 6 +D32 const_6 C15 C18 C23 C24 180.000 0.0 1 +D32 sp2_sp3_4 C20 C23 C24 O25 -90.000 20.0 6 +D32 sp2_sp3_5 C23 C24 O25 C26 180.000 20.0 3 +D32 sp2_sp2_4 C27 C26 O25 C24 180.000 5.0 2 +D32 const_7 O25 C26 C28 C30 180.000 0.0 1 +D32 const_8 O25 C26 C27 C29 180.000 0.0 1 +D32 const_9 C26 C28 C30 C31 0.000 0.0 1 +D32 const_10 C28 C30 C31 C32 180.000 0.0 1 +D32 const_11 C26 C27 C29 C31 0.000 0.0 1 +D32 const_12 C27 C29 C31 C32 180.000 0.0 1 +D32 sp2_sp3_6 C30 C31 C32 F35 150.000 20.0 6 +D32 sp2_sp3_7 C17 C14 O11 C5 180.000 20.0 3 +D32 sp2_sp2_5 C2 C5 O11 C14 180.000 5.0 2 +D32 const_13 C8 C10 C5 O11 180.000 0.0 1 +D32 const_14 C6 C2 C5 O11 0.000 0.0 1 +D32 const_15 C5 C10 C8 C3 0.000 0.0 1 +D32 const_16 S7 C3 C8 C10 180.000 0.0 1 +D32 const_17 C4 C1 C2 C6 0.000 0.0 1 +D32 sp2_sp3_8 C5 C2 C6 H6 150.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -306,71 +370,98 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -D32 chir_1 C32 F35 F33 F34 both +D32 chir_1 C32 F35 F33 F34 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -D32 plan-1 C1 0.020 -D32 plan-1 C10 0.020 -D32 plan-1 C2 0.020 -D32 plan-1 C3 0.020 -D32 plan-1 C4 0.020 -D32 plan-1 C5 0.020 -D32 plan-1 C6 0.020 -D32 plan-1 C8 0.020 -D32 plan-1 H10 0.020 -D32 plan-1 H8 0.020 -D32 plan-1 O11 0.020 -D32 plan-1 S7 0.020 -D32 plan-2 C13 0.020 -D32 plan-2 C15 0.020 -D32 plan-2 C16 0.020 -D32 plan-2 C18 0.020 -D32 plan-2 C20 0.020 -D32 plan-2 C23 0.020 -D32 plan-2 C24 0.020 -D32 plan-2 H16 0.020 -D32 plan-2 H18 0.020 -D32 plan-2 H20 0.020 -D32 plan-2 O1 0.020 -D32 plan-2 S7 0.020 -D32 plan-3 C26 0.020 -D32 plan-3 C27 0.020 -D32 plan-3 C28 0.020 -D32 plan-3 C29 0.020 -D32 plan-3 C30 0.020 -D32 plan-3 C31 0.020 -D32 plan-3 C32 0.020 -D32 plan-3 H27 0.020 -D32 plan-3 H28 0.020 -D32 plan-3 H29 0.020 -D32 plan-3 H30 0.020 -D32 plan-3 O25 0.020 -D32 plan-4 C14 0.020 -D32 plan-4 C17 0.020 -D32 plan-4 O21 0.020 -D32 plan-4 O22 0.020 +D32 plan-1 C1 0.020 +D32 plan-1 C10 0.020 +D32 plan-1 C2 0.020 +D32 plan-1 C3 0.020 +D32 plan-1 C4 0.020 +D32 plan-1 C5 0.020 +D32 plan-1 C6 0.020 +D32 plan-1 C8 0.020 +D32 plan-1 H10 0.020 +D32 plan-1 H8 0.020 +D32 plan-1 O11 0.020 +D32 plan-1 S7 0.020 +D32 plan-2 C13 0.020 +D32 plan-2 C15 0.020 +D32 plan-2 C16 0.020 +D32 plan-2 C18 0.020 +D32 plan-2 C20 0.020 +D32 plan-2 C23 0.020 +D32 plan-2 C24 0.020 +D32 plan-2 H16 0.020 +D32 plan-2 H18 0.020 +D32 plan-2 H20 0.020 +D32 plan-2 O1 0.020 +D32 plan-2 S7 0.020 +D32 plan-3 C26 0.020 +D32 plan-3 C27 0.020 +D32 plan-3 C28 0.020 +D32 plan-3 C29 0.020 +D32 plan-3 C30 0.020 +D32 plan-3 C31 0.020 +D32 plan-3 C32 0.020 +D32 plan-3 H27 0.020 +D32 plan-3 H28 0.020 +D32 plan-3 H29 0.020 +D32 plan-3 H30 0.020 +D32 plan-3 O25 0.020 +D32 plan-4 C14 0.020 +D32 plan-4 C17 0.020 +D32 plan-4 O21 0.020 +D32 plan-4 O22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +D32 ring-1 C5 YES +D32 ring-1 C10 YES +D32 ring-1 C8 YES +D32 ring-1 C2 YES +D32 ring-1 C1 YES +D32 ring-1 C3 YES +D32 ring-2 C13 YES +D32 ring-2 C16 YES +D32 ring-2 C20 YES +D32 ring-2 C15 YES +D32 ring-2 C18 YES +D32 ring-2 C23 YES +D32 ring-3 C26 YES +D32 ring-3 C28 YES +D32 ring-3 C30 YES +D32 ring-3 C27 YES +D32 ring-3 C29 YES +D32 ring-3 C31 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -D32 SMILES ACDLabs 10.04 FC(F)(F)c3ccc(OCc2ccc(Sc1c(c(c(OCC(=O)O)cc1)C)C)c(OCC#C)c2)cc3 -D32 SMILES_CANONICAL CACTVS 3.341 Cc1c(C)c(Sc2ccc(COc3ccc(cc3)C(F)(F)F)cc2OCC#C)ccc1OCC(O)=O -D32 SMILES CACTVS 3.341 Cc1c(C)c(Sc2ccc(COc3ccc(cc3)C(F)(F)F)cc2OCC#C)ccc1OCC(O)=O -D32 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(c(ccc1OCC(=O)O)Sc2ccc(cc2OCC#C)COc3ccc(cc3)C(F)(F)F)C -D32 SMILES "OpenEye OEToolkits" 1.5.0 Cc1c(c(ccc1OCC(=O)O)Sc2ccc(cc2OCC#C)COc3ccc(cc3)C(F)(F)F)C -D32 InChI InChI 1.03 InChI=1S/C27H23F3O5S/c1-4-13-33-23-14-19(15-34-21-8-6-20(7-9-21)27(28,29)30)5-11-25(23)36-24-12-10-22(17(2)18(24)3)35-16-26(31)32/h1,5-12,14H,13,15-16H2,2-3H3,(H,31,32) -D32 InChIKey InChI 1.03 RMMWVBYHCKSFMW-UHFFFAOYSA-N +D32 SMILES ACDLabs 10.04 "FC(F)(F)c3ccc(OCc2ccc(Sc1c(c(c(OCC(=O)O)cc1)C)C)c(OCC#C)c2)cc3" +D32 SMILES_CANONICAL CACTVS 3.341 "Cc1c(C)c(Sc2ccc(COc3ccc(cc3)C(F)(F)F)cc2OCC#C)ccc1OCC(O)=O" +D32 SMILES CACTVS 3.341 "Cc1c(C)c(Sc2ccc(COc3ccc(cc3)C(F)(F)F)cc2OCC#C)ccc1OCC(O)=O" +D32 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c(ccc1OCC(=O)O)Sc2ccc(cc2OCC#C)COc3ccc(cc3)C(F)(F)F)C" +D32 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c(ccc1OCC(=O)O)Sc2ccc(cc2OCC#C)COc3ccc(cc3)C(F)(F)F)C" +D32 InChI InChI 1.03 "InChI=1S/C27H23F3O5S/c1-4-13-33-23-14-19(15-34-21-8-6-20(7-9-21)27(28,29)30)5-11-25(23)36-24-12-10-22(17(2)18(24)3)35-16-26(31)32/h1,5-12,14H,13,15-16H2,2-3H3,(H,31,32)" +D32 InChIKey InChI 1.03 RMMWVBYHCKSFMW-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -D32 acedrg 243 "dictionary generator" -D32 acedrg_database 11 "data source" -D32 rdkit 2017.03.2 "Chemoinformatics tool" -D32 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +D32 acedrg 326 "dictionary generator" +D32 acedrg_database 12 "data source" +D32 rdkit 2023.03.3 "Chemoinformatics tool" +D32 servalcat 0.4.120 'optimization tool' diff --git a/d/D4B.cif b/d/D4B.cif index dbccada50..73f9c43d2 100644 --- a/d/D4B.cif +++ b/d/D4B.cif @@ -13,58 +13,59 @@ data_comp_D4B loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -D4B O O O2 0 32.491 -14.779 3.453 -D4B "C1'" C CH1 0 31.584 -14.995 2.392 -D4B C10 C CR16 0 28.206 -17.979 8.584 -D4B C11 C CR16 0 27.612 -18.263 9.799 -D4B C12 C CR16 0 27.334 -20.031 7.678 -D4B C13 C CR16 0 26.739 -20.316 8.893 -D4B C14 C CR6 0 26.868 -19.436 9.975 -D4B C15 C CSP 0 26.248 -19.733 11.244 -D4B C16 C CSP 0 25.780 -19.966 12.296 -D4B C2 C CR6 0 30.996 -17.272 1.500 -D4B "C2'" C CH2 0 30.588 -13.834 2.469 -D4B "C3'" C CH1 0 31.489 -12.684 2.900 -D4B C4 C CR16 0 30.393 -16.679 3.748 -D4B "C4'" C CH1 0 32.537 -13.372 3.784 -D4B C5 C CR6 0 29.820 -17.901 3.955 -D4B "C5'" C CH2 0 32.324 -13.176 5.264 -D4B C6 C CR6 0 29.864 -18.827 2.849 -D4B C7 C CSP 0 29.206 -18.259 5.202 -D4B C8 C CSP 0 28.694 -18.564 6.239 -D4B C9 C CR6 0 28.077 -18.859 7.502 -D4B N1 N NRD6 0 30.432 -18.492 1.682 -D4B N3 N NR6 0 30.975 -16.348 2.560 -D4B N6 N NH2 0 29.333 -20.043 2.939 -D4B O1 O O2 0 31.035 -13.706 5.641 -D4B O2 O O 0 31.522 -16.974 0.417 -D4B OP1 O O 0 29.221 -14.399 7.229 -D4B "O3'" O OH1 0 32.097 -12.086 1.757 -D4B P P P 0 30.582 -13.721 7.198 -D4B OP2 O OP -1 30.525 -12.263 7.628 -D4B OP3 O OP -1 31.652 -14.512 7.936 -D4B "H1'" H H 0 32.080 -14.946 1.534 -D4B H2 H H 0 28.704 -17.184 8.482 -D4B H11 H H 0 27.709 -17.659 10.518 -D4B H14 H H 0 27.236 -20.636 6.959 -D4B H15 H H 0 26.242 -21.111 8.994 -D4B H16 H H 0 25.414 -20.142 13.147 -D4B "H2'A" H H 0 29.892 -14.002 3.123 -D4B "H2'B" H H 0 30.181 -13.661 1.605 -D4B "H3'" H H 0 30.979 -12.010 3.418 -D4B H4 H H 0 30.390 -16.043 4.437 -D4B "H4'" H H 0 33.434 -13.022 3.553 -D4B "H5'B" H H 0 32.367 -12.210 5.480 -D4B "H5'A" H H 0 33.039 -13.642 5.766 -D4B HN2 H H 0 29.480 -20.544 3.642 -D4B HN1 H H 0 28.827 -20.344 2.291 -D4B H3 H H 0 32.927 -12.236 1.778 +D4B O O1 O O2 0 32.512 -14.841 3.715 +D4B "C1'" C1 C CH1 0 31.864 -15.115 2.489 +D4B C10 C2 C CR16 0 28.178 -17.911 8.612 +D4B C11 C3 C CR16 0 27.657 -18.229 9.849 +D4B C12 C4 C CR16 0 27.485 -20.047 7.769 +D4B C13 C5 C CR16 0 26.964 -20.366 9.006 +D4B C14 C6 C CR6 0 27.042 -19.462 10.066 +D4B C15 C7 C CSP 0 26.497 -19.795 11.360 +D4B C16 C8 C CSP 0 26.054 -20.066 12.414 +D4B C2 C9 C CR6 0 30.828 -17.146 1.495 +D4B "C2'" C10 C CH2 0 31.053 -13.859 2.155 +D4B "C3'" C11 C CH1 0 31.854 -12.729 2.791 +D4B C4 C12 C CR16 0 30.466 -16.698 3.819 +D4B "C4'" C13 C CH1 0 32.609 -13.415 3.946 +D4B C5 C14 C CR6 0 29.704 -17.820 3.950 +D4B "C5'" C15 C CH2 0 32.135 -13.096 5.347 +D4B C6 C16 C CR6 0 29.519 -18.618 2.765 +D4B C7 C17 C CSP 0 29.115 -18.191 5.206 +D4B C8 C18 C CSP 0 28.644 -18.481 6.266 +D4B C9 C19 C CR6 0 28.100 -18.814 7.552 +D4B N1 N1 N N20 0 30.074 -18.265 1.600 +D4B N3 N2 N NH0 0 31.034 -16.352 2.630 +D4B N6 N3 N NH2 0 28.793 -19.735 2.777 +D4B O1 O2 O O2 0 30.812 -13.638 5.562 +D4B O2 O3 O O 0 31.340 -16.817 0.416 +D4B OP1 O4 O O 0 28.768 -14.333 6.829 +D4B "O3'" O5 O OH1 0 32.753 -12.178 1.826 +D4B P P1 P P 0 30.139 -13.706 7.036 +D4B OP2 O6 O OP -1 30.051 -12.272 7.540 +D4B OP3 OP3 O OP -1 31.051 -14.575 7.891 +D4B "H1'" H1' H H 0 32.557 -15.258 1.793 +D4B H2 H2 H H 0 28.591 -17.072 8.482 +D4B H11 H11 H H 0 27.718 -17.606 10.555 +D4B H14 H14 H H 0 27.424 -20.670 7.063 +D4B H15 H15 H H 0 26.551 -21.204 9.136 +D4B H16 H16 H H 0 25.699 -20.283 13.260 +D4B "H2'A" H2'A H H 0 30.162 -13.910 2.536 +D4B "H2'B" H2'B H H 0 30.978 -13.739 1.196 +D4B "H3'" H3' H H 0 31.248 -12.021 3.131 +D4B H4 H4 H H 0 30.610 -16.151 4.566 +D4B "H4'" H4' H H 0 33.564 -13.160 3.891 +D4B "H5'B" H5'B H H 0 32.120 -12.112 5.478 +D4B "H5'A" H5'A H H 0 32.766 -13.486 6.004 +D4B HN2 HN2 H H 0 28.699 -20.199 2.039 +D4B HN1 HN1 H H 0 28.400 -20.029 3.500 +D4B H3 H3 H H 0 33.099 -11.471 2.124 loop_ _chem_comp_acedrg.comp_id @@ -121,8 +122,8 @@ loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist @@ -159,22 +160,22 @@ D4B C11 C14 DOUBLE y 1.395 0.0119 1.395 0.0119 D4B C14 C15 SINGLE n 1.443 0.0177 1.443 0.0177 D4B C15 C16 TRIPLE n 1.175 0.0200 1.175 0.0200 D4B P OP3 SINGLE n 1.521 0.0200 1.521 0.0200 -D4B "C1'" "H1'" SINGLE n 1.089 0.0100 0.993 0.0100 -D4B C10 H2 SINGLE n 1.082 0.0130 0.944 0.0157 -D4B C11 H11 SINGLE n 1.082 0.0130 0.944 0.0157 -D4B C12 H14 SINGLE n 1.082 0.0130 0.944 0.0157 -D4B C13 H15 SINGLE n 1.082 0.0130 0.944 0.0157 -D4B C16 H16 SINGLE n 1.048 0.0100 0.943 0.0200 -D4B "C2'" "H2'A" SINGLE n 1.089 0.0100 0.970 0.0100 -D4B "C2'" "H2'B" SINGLE n 1.089 0.0100 0.970 0.0100 -D4B "C3'" "H3'" SINGLE n 1.089 0.0100 0.991 0.0181 -D4B C4 H4 SINGLE n 1.082 0.0130 0.938 0.0115 -D4B "C4'" "H4'" SINGLE n 1.089 0.0100 0.990 0.0200 -D4B "C5'" "H5'B" SINGLE n 1.089 0.0100 0.991 0.0200 -D4B "C5'" "H5'A" SINGLE n 1.089 0.0100 0.991 0.0200 -D4B N6 HN2 SINGLE n 1.016 0.0100 0.875 0.0200 -D4B N6 HN1 SINGLE n 1.016 0.0100 0.875 0.0200 -D4B "O3'" H3 SINGLE n 0.970 0.0120 0.839 0.0200 +D4B "C1'" "H1'" SINGLE n 1.092 0.0100 0.993 0.0100 +D4B C10 H2 SINGLE n 1.085 0.0150 0.944 0.0157 +D4B C11 H11 SINGLE n 1.085 0.0150 0.944 0.0157 +D4B C12 H14 SINGLE n 1.085 0.0150 0.944 0.0157 +D4B C13 H15 SINGLE n 1.085 0.0150 0.944 0.0157 +D4B C16 H16 SINGLE n 1.044 0.0220 0.943 0.0200 +D4B "C2'" "H2'A" SINGLE n 1.092 0.0100 0.970 0.0100 +D4B "C2'" "H2'B" SINGLE n 1.092 0.0100 0.970 0.0100 +D4B "C3'" "H3'" SINGLE n 1.092 0.0100 0.991 0.0181 +D4B C4 H4 SINGLE n 1.085 0.0150 0.938 0.0115 +D4B "C4'" "H4'" SINGLE n 1.092 0.0100 0.990 0.0200 +D4B "C5'" "H5'B" SINGLE n 1.092 0.0100 0.991 0.0200 +D4B "C5'" "H5'A" SINGLE n 1.092 0.0100 0.991 0.0200 +D4B N6 HN2 SINGLE n 1.013 0.0120 0.875 0.0200 +D4B N6 HN1 SINGLE n 1.013 0.0120 0.875 0.0200 +D4B "O3'" H3 SINGLE n 0.972 0.0180 0.839 0.0200 loop_ _chem_comp_angle.comp_id @@ -205,8 +206,8 @@ D4B C14 C13 H15 119.697 1.50 D4B C13 C14 C11 118.609 1.50 D4B C13 C14 C15 120.696 1.50 D4B C11 C14 C15 120.696 1.50 -D4B C14 C15 C16 178.007 2.13 -D4B C15 C16 H16 179.054 3.00 +D4B C14 C15 C16 180.000 3.00 +D4B C15 C16 H16 180.000 3.00 D4B O2 C2 N1 122.233 1.50 D4B O2 C2 N3 118.855 2.14 D4B N1 C2 N3 118.911 1.50 @@ -244,7 +245,7 @@ D4B N1 C6 N6 117.503 1.54 D4B N1 C6 C5 121.868 1.50 D4B N6 C6 C5 120.629 1.50 D4B C5 C7 C8 180.000 3.00 -D4B C7 C8 C9 177.097 3.00 +D4B C7 C8 C9 180.000 3.00 D4B C8 C9 C12 120.696 1.50 D4B C8 C9 C10 120.701 1.50 D4B C12 C9 C10 118.609 1.50 @@ -274,35 +275,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -D4B C2e-nyu2 "C1'" "C2'" "C3'" "O3'" 326.9 3.600 1 -D4B C3e-nyu2 "C1'" "C2'" "C3'" "O3'" 35.9 2.800 1 -D4B delta "O3'" "C3'" "C4'" "C5'" 80.000 10.00 3 -D4B sp3_sp3_1 "C2'" "C1'" O "C4'" 60.000 10.0 3 -D4B sp3_sp3_35 "C5'" "C4'" O "C1'" 60.000 10.0 3 -D4B sp3_sp3_31 "C2'" "C3'" "O3'" H3 180.000 10.0 3 -D4B const_30 N3 C4 C5 C7 180.000 0.0 2 -D4B const_33 C5 C4 N3 C2 0.000 0.0 2 -D4B sp3_sp3_37 "C3'" "C4'" "C5'" O1 180.000 10.0 3 -D4B const_28 C7 C5 C6 N6 0.000 0.0 2 -D4B other_tor_1 C8 C7 C5 C6 90.000 10.0 1 -D4B sp3_sp3_46 "C4'" "C5'" O1 P 180.000 10.0 3 -D4B const_24 N6 C6 N1 C2 180.000 0.0 2 -D4B sp2_sp2_43 N1 C6 N6 HN2 0.000 20 2 -D4B other_tor_3 C5 C7 C8 C9 180.000 10.0 1 -D4B other_tor_4 C7 C8 C9 C12 90.000 10.0 1 -D4B sp3_sp3_7 N3 "C1'" "C2'" "C3'" 180.000 10.0 3 -D4B sp2_sp3_1 C2 N3 "C1'" "C2'" 150.000 10.0 6 -D4B sp3_sp3_50 "C5'" O1 P OP2 -60.000 10.0 3 -D4B const_sp2_sp2_2 C11 C10 C9 C8 180.000 0.0 2 -D4B const_45 C9 C10 C11 C14 0.000 0.0 2 -D4B const_18 C10 C11 C14 C15 180.000 0.0 2 -D4B const_sp2_sp2_6 C13 C12 C9 C8 180.000 0.0 2 -D4B const_sp2_sp2_9 C9 C12 C13 C14 0.000 0.0 2 -D4B const_14 C12 C13 C14 C15 180.000 0.0 2 -D4B other_tor_6 C16 C15 C14 C13 90.000 10.0 1 -D4B other_tor_8 C14 C15 C16 H16 180.000 10.0 1 -D4B const_22 O2 C2 N1 C6 180.000 0.0 2 -D4B const_40 O2 C2 N3 "C1'" 0.000 0.0 2 +D4B sp3_sp3_1 "C2'" "C1'" O "C4'" 60.000 10.0 3 +D4B sp3_sp3_2 "C5'" "C4'" O "C1'" 60.000 10.0 3 +D4B sp3_sp3_3 "C1'" "C2'" "C3'" "O3'" 180.000 10.0 3 +D4B sp3_sp3_4 "O3'" "C3'" "C4'" "C5'" -60.000 10.0 3 +D4B sp3_sp3_5 "C2'" "C3'" "O3'" H3 180.000 10.0 3 +D4B const_0 N3 C4 C5 C7 180.000 0.0 1 +D4B const_1 C5 C4 N3 C2 0.000 0.0 1 +D4B sp3_sp3_6 "C3'" "C4'" "C5'" O1 180.000 10.0 3 +D4B const_2 C7 C5 C6 N6 0.000 0.0 1 +D4B sp3_sp3_7 "C4'" "C5'" O1 P 180.000 10.0 3 +D4B const_3 N6 C6 N1 C2 180.000 0.0 1 +D4B sp2_sp2_1 N1 C6 N6 HN2 0.000 5.0 2 +D4B sp3_sp3_8 N3 "C1'" "C2'" "C3'" 180.000 10.0 3 +D4B sp2_sp3_1 C2 N3 "C1'" "C2'" 150.000 20.0 6 +D4B sp3_sp3_9 "C5'" O1 P OP2 -60.000 10.0 3 +D4B const_4 C11 C10 C9 C8 180.000 0.0 1 +D4B const_5 C9 C10 C11 C14 0.000 0.0 1 +D4B const_6 C10 C11 C14 C15 180.000 0.0 1 +D4B const_7 C13 C12 C9 C8 180.000 0.0 1 +D4B const_8 C9 C12 C13 C14 0.000 0.0 1 +D4B const_9 C12 C13 C14 C15 180.000 0.0 1 +D4B const_10 O2 C2 N1 C6 180.000 0.0 1 +D4B const_11 O2 C2 N3 "C1'" 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -350,6 +345,29 @@ D4B plan-3 HN1 0.020 D4B plan-3 HN2 0.020 D4B plan-3 N6 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +D4B ring-1 O NO +D4B ring-1 C1' NO +D4B ring-1 C2' NO +D4B ring-1 C3' NO +D4B ring-1 C4' NO +D4B ring-2 C2 YES +D4B ring-2 C4 YES +D4B ring-2 C5 YES +D4B ring-2 C6 YES +D4B ring-2 N1 YES +D4B ring-2 N3 YES +D4B ring-3 C10 YES +D4B ring-3 C11 YES +D4B ring-3 C12 YES +D4B ring-3 C13 YES +D4B ring-3 C14 YES +D4B ring-3 C9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type @@ -364,14 +382,14 @@ D4B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C#Cc1ccc(cc1)C#CC2=CN(C(=O)N=C2 D4B SMILES "OpenEye OEToolkits" 2.0.6 "C#Cc1ccc(cc1)C#CC2=CN(C(=O)N=C2N)C3CC(C(O3)COP(=O)(O)O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -D4B acedrg 275 "dictionary generator" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +D4B acedrg 326 "dictionary generator" D4B acedrg_database 12 "data source" -D4B rdkit 2019.09.1 "Chemoinformatics tool" -D4B refmac5 5.8.0411 "optimization tool" +D4B rdkit 2023.03.3 "Chemoinformatics tool" +D4B servalcat 0.4.120 'optimization tool' loop_ _chem_comp_alias.comp_id diff --git a/d/D77.cif b/d/D77.cif index c6052b1c2..cff3323f9 100644 --- a/d/D77.cif +++ b/d/D77.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,158 +7,224 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -D77 D77 "methyl (2R,3R)-2,3-dihydroxy-3-[(1aS,11S,11aR,14Z,18R)-3,7,8,18-tetrahydroxy-4,9-dioxo-4,9,10,11-tetrahydro-11aH-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinolin-11a-yl]butanoate" NON-POLYMER 62 41 . -# +D77 D77 "methyl (2R,3R)-2,3-dihydroxy-3-[(1aS,11S,11aR,14Z,18R)-3,7,8,18-tetrahydroxy-4,9-dioxo-4,9,10,11-tetrahydro-11aH-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinolin-11a-yl]butanoate" NON-POLYMER 61 41 . + data_comp_D77 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -D77 CAA C CH3 0 -7.960 -10.282 5.100 -D77 OAV O O2 0 -7.803 -8.845 5.209 -D77 CAX C C 0 -7.316 -8.390 6.361 -D77 OAC O O 0 -6.249 -8.694 6.830 -D77 CBK C CH1 0 -8.261 -7.403 7.055 -D77 OAJ O OH1 0 -9.570 -7.968 7.164 -D77 CBM C CT 0 -8.354 -6.013 6.366 -D77 CAB C CH3 0 -6.953 -5.450 6.121 -D77 OAK O OH1 0 -8.821 -6.326 5.036 -D77 CBO C CT 0 -9.299 -5.006 7.063 -D77 OAW O O2 0 -9.931 -5.565 8.253 -D77 CBN C CT 0 -9.113 -4.383 8.434 -D77 CBB C CR66 0 -9.912 -3.154 8.777 -D77 CAT C CR16 0 -9.646 -2.338 9.888 -D77 CAZ C CR6 0 -10.411 -1.218 10.173 -D77 OAG O OH1 0 -10.090 -0.456 11.274 -D77 CBH C CR66 0 -11.500 -0.853 9.348 -D77 CBD C CR6 0 -12.314 0.351 9.684 -D77 OAD O O 0 -11.849 1.281 10.339 -D77 CBF C CR66 0 -13.702 0.400 9.151 -D77 CAS C CR16 0 -14.668 1.184 9.757 -D77 CAR C CR16 0 -15.971 1.227 9.261 -D77 CAY C CR6 0 -16.316 0.471 8.148 -D77 OAF O OH1 0 -17.605 0.523 7.671 -D77 CBA C CR6 0 -15.360 -0.339 7.514 -D77 OAH O OH1 0 -15.700 -1.089 6.411 -D77 CBG C CR66 0 -14.038 -0.389 8.008 -D77 CBE C CR6 0 -12.982 -1.228 7.378 -D77 OAE O O 0 -13.041 -1.486 6.167 -D77 CBI C CR66 0 -11.819 -1.652 8.216 -D77 CBC C CR66 0 -11.035 -2.809 7.937 -D77 NAU N NR6 0 -11.294 -3.616 6.844 -D77 CBL C CH1 0 -10.159 -4.150 6.126 -D77 CAO C CSP 0 -9.327 -3.048 5.580 -D77 CAM C CSP 0 -8.183 -2.347 5.358 -D77 CAQ C C1 0 -7.125 -1.419 5.760 -D77 CAP C C1 0 -6.373 -1.474 6.972 -D77 CAL C CSP 0 -6.552 -2.474 7.996 -D77 CAN C CSP 0 -6.882 -3.538 8.639 -D77 CBJ C CH1 0 -7.775 -4.587 9.174 -D77 OAI O OH1 0 -7.810 -4.551 10.599 -D77 H1 H H 0 -8.570 -10.595 5.787 -D77 H2 H H 0 -7.097 -10.712 5.211 -D77 H3 H H 0 -8.319 -10.500 4.226 -D77 H4 H H 0 -7.920 -7.277 7.971 -D77 H5 H H 0 -9.728 -8.538 6.555 -D77 H6 H H 0 -6.995 -4.485 6.007 -D77 H7 H H 0 -6.574 -5.847 5.316 -D77 H8 H H 0 -6.380 -5.659 6.878 -D77 H9 H H 0 -9.541 -6.776 5.047 -D77 H10 H H 0 -8.930 -2.543 10.450 -D77 H11 H H 0 -9.777 0.340 11.170 -D77 H12 H H 0 -14.446 1.702 10.513 -D77 H13 H H 0 -16.615 1.764 9.678 -D77 H14 H H 0 -17.748 0.674 6.835 -D77 H15 H H 0 -15.591 -1.947 6.425 -D77 H16 H H 0 -12.109 -3.839 6.619 -D77 H17 H H 0 -10.487 -4.692 5.375 -D77 H18 H H 0 -6.942 -0.718 5.144 -D77 H20 H H 0 -5.688 -0.813 7.144 -D77 H22 H H 0 -7.388 -5.457 8.926 -D77 H23 H H 0 -7.042 -4.744 10.902 +D77 CAA C1 C CH3 0 -5.338 -1.456 -5.636 +D77 OAV O1 O O 0 -4.509 -1.221 -4.467 +D77 CAX C2 C C 0 -3.902 -0.037 -4.355 +D77 OAC O2 O O 0 -3.959 0.871 -5.139 +D77 CBK C3 C CH1 0 -3.092 0.035 -3.078 +D77 OAJ O3 O OC -1 -3.568 1.183 -2.383 +D77 CBM C4 C CT 0 -1.520 0.074 -3.214 +D77 CAB C5 C CH3 0 -1.017 -1.159 -4.005 +D77 OAK O4 O OH1 0 -1.171 1.032 -4.248 +D77 CBO C6 C CT 0 -0.716 0.279 -1.893 +D77 OAW O5 O O2 0 0.586 0.813 -2.313 +D77 CBN C7 C CT 0 -0.100 1.536 -1.251 +D77 CBB C8 C CR66 0 0.843 1.424 -0.080 +D77 CAT C9 C CR16 0 1.602 2.485 0.457 +D77 CAZ C10 C CR6 0 2.466 2.308 1.525 +D77 OAG O6 O OH1 0 3.152 3.373 2.003 +D77 CBH C11 C CR66 0 2.644 1.039 2.105 +D77 CBD C12 C CR6 0 3.590 0.896 3.252 +D77 OAD O7 O O 0 4.174 1.881 3.716 +D77 CBF C13 C CR66 0 3.838 -0.472 3.813 +D77 CAS C14 C CR16 0 4.773 -0.649 4.817 +D77 CAR C15 C CR16 0 5.023 -1.900 5.346 +D77 CAY C16 C CR6 0 4.333 -3.007 4.868 +D77 OAF O8 O OH1 0 4.514 -4.274 5.330 +D77 CBA C17 C CR6 0 3.382 -2.850 3.850 +D77 OAH O9 O OH1 0 2.775 -3.993 3.462 +D77 CBG C18 C CR66 0 3.125 -1.589 3.300 +D77 CBE C19 C CR6 0 2.118 -1.389 2.219 +D77 OAE O10 O O 0 1.451 -2.365 1.842 +D77 CBI C20 C CR66 0 1.932 -0.073 1.589 +D77 CBC C21 C CR66 0 1.018 0.127 0.513 +D77 NAU N1 N NH1 0 0.323 -0.959 -0.011 +D77 CBL C22 C CH1 0 -0.868 -0.799 -0.796 +D77 CAO C23 C CSP 0 -1.957 -0.405 0.116 +D77 CAM C24 C CSP 0 -2.773 0.095 0.833 +D77 CAQ C25 C C1 0 -3.628 0.943 1.601 +D77 CAP C26 C C1 0 -3.529 2.288 1.436 +D77 CAL C27 C CSP 0 -2.602 2.805 0.482 +D77 CAN C28 C CSP 0 -1.795 2.965 -0.384 +D77 CBJ C29 C CH1 0 -0.839 2.859 -1.493 +D77 OAI O11 O OH1 0 -0.061 4.053 -1.595 +D77 H1 H1 H H 0 -6.063 -0.811 -5.653 +D77 H2 H2 H H 0 -5.705 -2.355 -5.594 +D77 H3 H3 H H 0 -4.799 -1.364 -6.438 +D77 H4 H4 H H 0 -3.338 -0.733 -2.512 +D77 H6 H6 H H 0 -1.279 -1.978 -3.546 +D77 H7 H7 H H 0 -0.044 -1.129 -4.071 +D77 H8 H8 H H 0 -1.394 -1.162 -4.906 +D77 H9 H9 H H 0 -1.578 1.761 -4.206 +D77 H10 H10 H H 0 1.510 3.344 0.094 +D77 H11 H11 H H 0 2.991 4.102 1.591 +D77 H12 H12 H H 0 5.251 0.093 5.154 +D77 H13 H13 H H 0 5.663 -1.995 6.033 +D77 H14 H14 H H 0 5.109 -4.294 5.951 +D77 H15 H15 H H 0 2.209 -3.892 2.839 +D77 H16 H16 H H 0 0.632 -1.762 0.111 +D77 H17 H17 H H 0 -1.108 -1.666 -1.186 +D77 H18 H18 H H 0 -4.255 0.584 2.216 +D77 H20 H20 H H 0 -4.069 2.877 1.948 +D77 H22 H22 H H 0 -1.377 2.798 -2.315 +D77 H23 H23 H H 0 0.451 3.995 -2.249 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +D77 CAA C(OC)(H)3 +D77 OAV O(CH3)(CCO) +D77 CAX C(CCHO)(OC)(O) +D77 OAC O(CCO) +D77 CBK C(CC[3,6]CO)(COO)(H)(O) +D77 OAJ O(CCCH) +D77 CBM C(C[3,6]C[3,6]C[6]O[3])(CCHO)(CH3)(OH) +D77 CAB C(CC[3,6]CO)(H)3 +D77 OAK O(CC[3,6]CC)(H) +D77 CBO C[3,6](C[3,6]C[6,6a]O[3]C)(C[6]N[6]CH)(O[3]C[3,6])(CCCO){1|H<1>,2|C<3>} +D77 OAW O[3](C[3,6]C[6,6a]C[3,6]C)(C[3,6]C[3,6]C[6]C){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +D77 CBN C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6]O[3]C)(O[3]C[3,6])(CCHO){1|C<2>,1|N<3>,2|C<3>,2|H<1>} +D77 CBB C[6,6a](C[6,6a]C[6,6a]N[6])(C[3,6]C[3,6]O[3]C)(C[6a]C[6a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +D77 CAT C[6a](C[6,6a]C[6,6a]C[3,6])(C[6a]C[6,6a]O)(H){1|N<3>,1|O<2>,2|C<3>,2|C<4>} +D77 CAZ C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]H)(OH){1|C<4>,1|O<1>,3|C<3>} +D77 OAG O(C[6a]C[6,6a]C[6a])(H) +D77 CBH C[6,6a](C[6,6a]C[6,6a]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]O){1|H<1>,1|N<3>,1|O<1>,3|C<3>} +D77 CBD C[6](C[6,6a]C[6,6a]C[6a])2(O){1|H<1>,1|O<2>,5|C<3>} +D77 OAD O(C[6]C[6,6a]2) +D77 CBF C[6,6a](C[6,6a]C[6a]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]H){1|H<1>,1|O<1>,1|O<2>,3|C<3>} +D77 CAS C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(H){1|O<1>,1|O<2>,3|C<3>} +D77 CAR C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]O)(H){1|O<2>,2|C<3>} +D77 CAY C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]H)(OH){1|H<1>,2|C<3>} +D77 OAF O(C[6a]C[6a]2)(H) +D77 CBA C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]O)(OH){1|H<1>,1|O<1>,3|C<3>} +D77 OAH O(C[6a]C[6,6a]C[6a])(H) +D77 CBG C[6,6a](C[6,6a]C[6a]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]O){1|H<1>,1|O<1>,1|O<2>,3|C<3>} +D77 CBE C[6](C[6,6a]C[6,6a]C[6a])(C[6,6a]C[6,6a]2)(O){1|N<3>,1|O<2>,5|C<3>} +D77 OAE O(C[6]C[6,6a]2) +D77 CBI C[6,6a](C[6,6a]C[6,6a]N[6])(C[6,6a]C[6a]C[6])(C[6]C[6,6a]O){1|H<1>,1|O<1>,1|O<2>,2|C<4>,3|C<3>} +D77 CBC C[6,6a](C[6,6a]C[3,6]C[6a])(C[6,6a]C[6,6a]C[6])(N[6]C[6]H){1|C<2>,1|O<1>,1|O<2>,2|C<4>,2|H<1>,3|C<3>} +D77 NAU N[6](C[6,6a]C[6,6a]2)(C[6]C[3,6]CH)(H){1|O<2>,2|C<4>,3|C<3>} +D77 CBL C[6](C[3,6]C[3,6]O[3]C)(N[6]C[6,6a]H)(CC)(H){1|C<4>,2|C<3>} +D77 CAO C(C[6]C[3,6]N[6]H)(CC) +D77 CAM C(CC[6])(CCH) +D77 CAQ C(CCH)(CC)(H) +D77 CAP C(CCH)(CC)(H) +D77 CAL C(CCH)(CC) +D77 CAN C(CC[3,6]HO)(CC) +D77 CBJ C(C[3,6]C[6,6a]C[3,6]O[3])(CC)(OH)(H) +D77 OAI O(CC[3,6]CH)(H) +D77 H1 H(CHHO) +D77 H2 H(CHHO) +D77 H3 H(CHHO) +D77 H4 H(CCCO) +D77 H6 H(CCHH) +D77 H7 H(CCHH) +D77 H8 H(CCHH) +D77 H9 H(OC) +D77 H10 H(C[6a]C[6,6a]C[6a]) +D77 H11 H(OC[6a]) +D77 H12 H(C[6a]C[6,6a]C[6a]) +D77 H13 H(C[6a]C[6a]2) +D77 H14 H(OC[6a]) +D77 H15 H(OC[6a]) +D77 H16 H(N[6]C[6,6a]C[6]) +D77 H17 H(C[6]C[3,6]N[6]C) +D77 H18 H(CCC) +D77 H20 H(CCC) +D77 H22 H(CC[3,6]CO) +D77 H23 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -D77 CAM CAQ SINGLE n 1.423 0.0100 1.423 0.0100 -D77 CAQ CAP DOUBLE n 1.355 0.0200 1.355 0.0200 -D77 CBM OAK SINGLE n 1.434 0.0163 1.434 0.0163 -D77 CAO CAM TRIPLE n 1.188 0.0200 1.188 0.0200 -D77 CBM CAB SINGLE n 1.522 0.0100 1.522 0.0100 -D77 CAP CAL SINGLE n 1.426 0.0200 1.426 0.0200 -D77 CBL CAO SINGLE n 1.477 0.0100 1.477 0.0100 -D77 CAA OAV SINGLE n 1.447 0.0130 1.447 0.0130 -D77 OAV CAX SINGLE n 1.328 0.0135 1.328 0.0135 -D77 CBK CBM SINGLE n 1.530 0.0141 1.530 0.0141 -D77 CBM CBO SINGLE n 1.508 0.0141 1.508 0.0141 -D77 CBO CBL SINGLE n 1.512 0.0152 1.512 0.0152 -D77 NAU CBL SINGLE n 1.444 0.0135 1.444 0.0135 -D77 CAL CAN TRIPLE n 1.194 0.0100 1.194 0.0100 -D77 CBK OAJ SINGLE n 1.419 0.0162 1.419 0.0162 -D77 CAX CBK SINGLE n 1.520 0.0164 1.520 0.0164 -D77 CAX OAC DOUBLE n 1.203 0.0150 1.203 0.0150 -D77 CBO OAW SINGLE n 1.455 0.0103 1.455 0.0103 -D77 CBO CBN SINGLE n 1.474 0.0173 1.474 0.0173 -D77 CBA OAH SINGLE n 1.374 0.0155 1.374 0.0155 -D77 CBC NAU SINGLE n 1.380 0.0164 1.380 0.0164 -D77 CBE OAE DOUBLE n 1.238 0.0100 1.238 0.0100 -D77 CAN CBJ SINGLE n 1.472 0.0100 1.472 0.0100 -D77 CAY OAF SINGLE n 1.374 0.0155 1.374 0.0155 -D77 CAY CBA SINGLE y 1.398 0.0109 1.398 0.0109 -D77 CBA CBG DOUBLE y 1.407 0.0100 1.407 0.0100 -D77 CBG CBE SINGLE n 1.483 0.0124 1.483 0.0124 -D77 CBE CBI SINGLE n 1.482 0.0124 1.482 0.0124 -D77 OAW CBN SINGLE n 1.445 0.0133 1.445 0.0133 -D77 CBI CBC DOUBLE y 1.415 0.0113 1.415 0.0113 -D77 CBB CBC SINGLE y 1.407 0.0200 1.407 0.0200 -D77 CBN CBJ SINGLE n 1.523 0.0150 1.523 0.0150 -D77 CBJ OAI SINGLE n 1.425 0.0122 1.425 0.0122 -D77 CBN CBB SINGLE n 1.484 0.0102 1.484 0.0102 -D77 CAR CAY DOUBLE y 1.383 0.0100 1.383 0.0100 -D77 CBF CBG SINGLE y 1.426 0.0125 1.426 0.0125 -D77 CBH CBI SINGLE y 1.412 0.0126 1.412 0.0126 -D77 CBB CAT DOUBLE y 1.393 0.0100 1.393 0.0100 -D77 CAS CAR SINGLE y 1.389 0.0122 1.389 0.0122 -D77 CBF CAS DOUBLE y 1.380 0.0100 1.380 0.0100 -D77 CBD CBF SINGLE n 1.484 0.0104 1.484 0.0104 -D77 CBH CBD SINGLE n 1.483 0.0122 1.483 0.0122 -D77 CAZ CBH DOUBLE y 1.408 0.0113 1.408 0.0113 -D77 CAT CAZ SINGLE y 1.382 0.0100 1.382 0.0100 -D77 CBD OAD DOUBLE n 1.227 0.0124 1.227 0.0124 -D77 CAZ OAG SINGLE n 1.374 0.0155 1.374 0.0155 -D77 CAA H1 SINGLE n 1.089 0.0100 0.970 0.0175 -D77 CAA H2 SINGLE n 1.089 0.0100 0.970 0.0175 -D77 CAA H3 SINGLE n 1.089 0.0100 0.970 0.0175 -D77 CBK H4 SINGLE n 1.089 0.0100 0.988 0.0129 -D77 OAJ H5 SINGLE n 0.970 0.0120 0.848 0.0200 -D77 CAB H6 SINGLE n 1.089 0.0100 0.973 0.0146 -D77 CAB H7 SINGLE n 1.089 0.0100 0.973 0.0146 -D77 CAB H8 SINGLE n 1.089 0.0100 0.973 0.0146 -D77 OAK H9 SINGLE n 0.970 0.0120 0.848 0.0200 -D77 CAT H10 SINGLE n 1.082 0.0130 0.943 0.0181 -D77 OAG H11 SINGLE n 0.966 0.0059 0.861 0.0200 -D77 CAS H12 SINGLE n 1.082 0.0130 0.944 0.0195 -D77 CAR H13 SINGLE n 1.082 0.0130 0.937 0.0139 -D77 OAF H14 SINGLE n 0.966 0.0059 0.861 0.0200 -D77 OAH H15 SINGLE n 0.966 0.0059 0.861 0.0200 -D77 NAU H16 SINGLE n 1.016 0.0100 0.875 0.0200 -D77 CBL H17 SINGLE n 1.089 0.0100 0.988 0.0200 -D77 CAQ H18 SINGLE n 1.082 0.0130 0.949 0.0165 -D77 CAP H20 SINGLE n 1.082 0.0130 0.949 0.0165 -D77 CBJ H22 SINGLE n 1.089 0.0100 0.987 0.0104 -D77 OAI H23 SINGLE n 0.970 0.0120 0.848 0.0200 +D77 CAM CAQ SINGLE n 1.426 0.0100 1.426 0.0100 +D77 CAQ CAP DOUBLE n 1.344 0.0200 1.344 0.0200 +D77 CBM OAK SINGLE n 1.436 0.0159 1.436 0.0159 +D77 CAO CAM TRIPLE n 1.195 0.0100 1.195 0.0100 +D77 CBM CAB SINGLE n 1.520 0.0156 1.520 0.0156 +D77 CAP CAL SINGLE n 1.426 0.0100 1.426 0.0100 +D77 CBL CAO SINGLE n 1.472 0.0100 1.472 0.0100 +D77 CAA OAV SINGLE n 1.447 0.0133 1.447 0.0133 +D77 OAV CAX SINGLE n 1.330 0.0100 1.330 0.0100 +D77 CBK CBM SINGLE n 1.538 0.0171 1.538 0.0171 +D77 CBM CBO SINGLE n 1.508 0.0135 1.508 0.0135 +D77 CBO CBL SINGLE n 1.514 0.0161 1.514 0.0161 +D77 NAU CBL SINGLE n 1.443 0.0170 1.443 0.0170 +D77 CAL CAN TRIPLE n 1.195 0.0100 1.195 0.0100 +D77 CBK OAJ SINGLE n 1.423 0.0115 1.423 0.0115 +D77 CAX CBK SINGLE n 1.505 0.0146 1.505 0.0146 +D77 CAX OAC DOUBLE n 1.198 0.0100 1.198 0.0100 +D77 CBO OAW SINGLE n 1.456 0.0125 1.456 0.0125 +D77 CBO CBN SINGLE n 1.475 0.0195 1.475 0.0195 +D77 CBA OAH SINGLE n 1.347 0.0100 1.347 0.0100 +D77 CBC NAU SINGLE n 1.380 0.0168 1.380 0.0168 +D77 CBE OAE DOUBLE n 1.239 0.0100 1.239 0.0100 +D77 CAN CBJ SINGLE n 1.468 0.0100 1.468 0.0100 +D77 CAY OAF SINGLE n 1.357 0.0118 1.357 0.0118 +D77 CAY CBA SINGLE y 1.401 0.0118 1.401 0.0118 +D77 CBA CBG DOUBLE y 1.392 0.0100 1.392 0.0100 +D77 CBG CBE SINGLE n 1.475 0.0174 1.475 0.0174 +D77 CBE CBI SINGLE n 1.460 0.0112 1.460 0.0112 +D77 OAW CBN SINGLE n 1.452 0.0159 1.452 0.0159 +D77 CBI CBC DOUBLE y 1.415 0.0123 1.415 0.0123 +D77 CBB CBC SINGLE y 1.407 0.0194 1.407 0.0194 +D77 CBN CBJ SINGLE n 1.518 0.0108 1.518 0.0108 +D77 CBJ OAI SINGLE n 1.427 0.0104 1.427 0.0104 +D77 CBN CBB SINGLE n 1.487 0.0100 1.487 0.0100 +D77 CAR CAY DOUBLE y 1.388 0.0100 1.388 0.0100 +D77 CBF CBG SINGLE y 1.421 0.0109 1.421 0.0109 +D77 CBH CBI SINGLE y 1.414 0.0137 1.414 0.0137 +D77 CBB CAT DOUBLE y 1.394 0.0155 1.394 0.0155 +D77 CAS CAR SINGLE y 1.383 0.0114 1.383 0.0114 +D77 CBF CAS DOUBLE y 1.381 0.0100 1.381 0.0100 +D77 CBD CBF SINGLE n 1.485 0.0186 1.485 0.0186 +D77 CBH CBD SINGLE n 1.475 0.0174 1.475 0.0174 +D77 CAZ CBH DOUBLE y 1.406 0.0100 1.406 0.0100 +D77 CAT CAZ SINGLE y 1.382 0.0100 1.382 0.0100 +D77 CBD OAD DOUBLE n 1.232 0.0130 1.232 0.0130 +D77 CAZ OAG SINGLE n 1.350 0.0100 1.350 0.0100 +D77 CAA H1 SINGLE n 1.092 0.0100 0.971 0.0163 +D77 CAA H2 SINGLE n 1.092 0.0100 0.971 0.0163 +D77 CAA H3 SINGLE n 1.092 0.0100 0.971 0.0163 +D77 CBK H4 SINGLE n 1.092 0.0100 0.984 0.0200 +D77 CAB H6 SINGLE n 1.092 0.0100 0.975 0.0146 +D77 CAB H7 SINGLE n 1.092 0.0100 0.975 0.0146 +D77 CAB H8 SINGLE n 1.092 0.0100 0.975 0.0146 +D77 OAK H9 SINGLE n 0.972 0.0180 0.838 0.0200 +D77 CAT H10 SINGLE n 1.085 0.0150 0.945 0.0189 +D77 OAG H11 SINGLE n 0.966 0.0059 0.851 0.0200 +D77 CAS H12 SINGLE n 1.085 0.0150 0.945 0.0173 +D77 CAR H13 SINGLE n 1.085 0.0150 0.944 0.0114 +D77 OAF H14 SINGLE n 0.966 0.0059 0.858 0.0200 +D77 OAH H15 SINGLE n 0.966 0.0059 0.851 0.0200 +D77 NAU H16 SINGLE n 1.013 0.0120 0.871 0.0200 +D77 CBL H17 SINGLE n 1.092 0.0100 0.982 0.0140 +D77 CAQ H18 SINGLE n 1.085 0.0150 0.949 0.0200 +D77 CAP H20 SINGLE n 1.085 0.0150 0.949 0.0200 +D77 CBJ H22 SINGLE n 1.092 0.0100 0.990 0.0143 +D77 OAI H23 SINGLE n 0.972 0.0180 0.832 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -167,120 +232,120 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -D77 OAV CAA H1 109.367 1.50 -D77 OAV CAA H2 109.367 1.50 -D77 OAV CAA H3 109.367 1.50 -D77 H1 CAA H2 109.532 1.53 -D77 H1 CAA H3 109.532 1.53 -D77 H2 CAA H3 109.532 1.53 -D77 CAA OAV CAX 115.755 1.50 -D77 OAV CAX CBK 112.232 2.07 -D77 OAV CAX OAC 125.146 1.50 -D77 CBK CAX OAC 122.622 1.80 -D77 CBM CBK OAJ 109.482 3.00 -D77 CBM CBK CAX 111.511 2.91 -D77 CBM CBK H4 109.155 1.50 -D77 OAJ CBK CAX 110.656 1.92 -D77 OAJ CBK H4 108.675 1.50 -D77 CAX CBK H4 108.572 1.50 -D77 CBK OAJ H5 108.894 3.00 -D77 OAK CBM CAB 107.805 2.10 -D77 OAK CBM CBK 109.482 3.00 -D77 OAK CBM CBO 110.254 2.96 -D77 CAB CBM CBK 111.094 2.85 -D77 CAB CBM CBO 112.350 2.24 -D77 CBK CBM CBO 112.350 2.24 -D77 CBM CAB H6 109.497 1.50 -D77 CBM CAB H7 109.497 1.50 -D77 CBM CAB H8 109.497 1.50 -D77 H6 CAB H7 109.399 1.50 -D77 H6 CAB H8 109.399 1.50 -D77 H7 CAB H8 109.399 1.50 -D77 CBM OAK H9 109.280 3.00 -D77 CBM CBO CBL 115.015 2.07 -D77 CBM CBO OAW 114.393 1.66 -D77 CBM CBO CBN 119.984 1.83 -D77 CBL CBO OAW 115.323 1.82 -D77 CBL CBO CBN 119.493 2.89 -D77 OAW CBO CBN 59.525 1.50 -D77 CBO OAW CBN 60.944 1.50 -D77 CBO CBN OAW 59.525 1.50 -D77 CBO CBN CBJ 119.984 1.83 -D77 CBO CBN CBB 117.449 2.07 -D77 OAW CBN CBJ 114.393 1.66 -D77 OAW CBN CBB 116.490 1.58 -D77 CBJ CBN CBB 115.404 1.85 -D77 CBC CBB CBN 119.659 1.50 -D77 CBC CBB CAT 119.506 1.50 -D77 CBN CBB CAT 120.835 1.76 -D77 CBB CAT CAZ 120.561 1.50 -D77 CBB CAT H10 119.236 1.50 -D77 CAZ CAT H10 120.203 1.50 -D77 CBH CAZ CAT 120.120 1.50 -D77 CBH CAZ OAG 118.500 2.42 -D77 CAT CAZ OAG 121.380 3.00 -D77 CAZ OAG H11 120.000 3.00 -D77 CBI CBH CBD 121.508 1.50 -D77 CBI CBH CAZ 119.930 1.64 -D77 CBD CBH CAZ 118.563 1.50 -D77 CBF CBD CBH 118.592 1.50 -D77 CBF CBD OAD 120.659 1.50 -D77 CBH CBD OAD 120.749 1.50 -D77 CBG CBF CAS 120.375 1.50 -D77 CBG CBF CBD 120.623 1.50 -D77 CAS CBF CBD 119.002 1.50 -D77 CAR CAS CBF 121.365 1.50 -D77 CAR CAS H12 119.091 1.50 -D77 CBF CAS H12 119.544 1.50 -D77 CAY CAR CAS 119.548 1.50 -D77 CAY CAR H13 120.090 1.50 -D77 CAS CAR H13 120.362 1.50 -D77 OAF CAY CBA 120.161 3.00 -D77 OAF CAY CAR 120.161 3.00 -D77 CBA CAY CAR 119.677 1.50 -D77 CAY OAF H14 120.000 3.00 -D77 OAH CBA CAY 121.365 3.00 -D77 OAH CBA CBG 118.485 2.42 -D77 CAY CBA CBG 120.151 1.50 -D77 CBA OAH H15 120.000 3.00 -D77 CBA CBG CBE 120.590 1.50 -D77 CBA CBG CBF 118.885 1.50 -D77 CBE CBG CBF 120.524 1.50 -D77 OAE CBE CBG 119.721 1.50 -D77 OAE CBE CBI 120.601 1.50 -D77 CBG CBE CBI 119.677 1.50 -D77 CBE CBI CBC 121.126 1.50 -D77 CBE CBI CBH 119.075 1.61 -D77 CBC CBI CBH 119.799 1.50 -D77 NAU CBC CBI 120.431 1.72 -D77 NAU CBC CBB 119.485 1.50 -D77 CBI CBC CBB 120.084 1.50 -D77 CBL NAU CBC 119.824 3.00 -D77 CBL NAU H16 119.554 2.75 -D77 CBC NAU H16 120.622 1.74 -D77 CAO CBL CBO 109.471 3.00 -D77 CAO CBL NAU 110.476 1.50 -D77 CAO CBL H17 107.865 1.50 -D77 CBO CBL NAU 109.471 3.00 -D77 CBO CBL H17 108.600 1.50 -D77 NAU CBL H17 109.078 1.50 -D77 CAM CAO CBL 176.950 1.93 -D77 CAQ CAM CAO 180.000 3.00 -D77 CAM CAQ CAP 121.532 2.85 -D77 CAM CAQ H18 118.256 1.50 -D77 CAP CAQ H18 120.212 1.60 -D77 CAQ CAP CAL 121.955 1.96 -D77 CAQ CAP H20 118.952 1.60 -D77 CAL CAP H20 119.093 1.79 -D77 CAP CAL CAN 173.864 2.06 -D77 CAL CAN CBJ 180.000 3.00 -D77 CAN CBJ CBN 109.471 3.00 -D77 CAN CBJ OAI 109.931 1.50 -D77 CAN CBJ H22 108.669 1.50 -D77 CBN CBJ OAI 110.254 2.96 -D77 CBN CBJ H22 109.514 1.50 -D77 OAI CBJ H22 108.816 1.50 -D77 CBJ OAI H23 109.233 2.58 +D77 OAV CAA H1 109.391 1.50 +D77 OAV CAA H2 109.391 1.50 +D77 OAV CAA H3 109.391 1.50 +D77 H1 CAA H2 109.526 2.98 +D77 H1 CAA H3 109.526 2.98 +D77 H2 CAA H3 109.526 2.98 +D77 CAA OAV CAX 115.581 1.50 +D77 OAV CAX CBK 111.582 3.00 +D77 OAV CAX OAC 124.865 1.50 +D77 CBK CAX OAC 123.554 3.00 +D77 CBM CBK OAJ 110.075 3.00 +D77 CBM CBK CAX 111.339 3.00 +D77 CBM CBK H4 108.734 1.50 +D77 OAJ CBK CAX 109.609 3.00 +D77 OAJ CBK H4 108.109 3.00 +D77 CAX CBK H4 108.774 1.50 +D77 OAK CBM CAB 107.915 3.00 +D77 OAK CBM CBK 109.808 3.00 +D77 OAK CBM CBO 110.795 3.00 +D77 CAB CBM CBK 109.784 3.00 +D77 CAB CBM CBO 113.289 3.00 +D77 CBK CBM CBO 113.289 3.00 +D77 CBM CAB H6 109.496 1.50 +D77 CBM CAB H7 109.496 1.50 +D77 CBM CAB H8 109.496 1.50 +D77 H6 CAB H7 109.379 1.50 +D77 H6 CAB H8 109.379 1.50 +D77 H7 CAB H8 109.379 1.50 +D77 CBM OAK H9 109.239 3.00 +D77 CBM CBO CBL 115.056 3.00 +D77 CBM CBO OAW 114.285 2.55 +D77 CBM CBO CBN 120.052 3.00 +D77 CBL CBO OAW 115.458 3.00 +D77 CBL CBO CBN 119.513 3.00 +D77 OAW CBO CBN 59.537 1.50 +D77 CBO OAW CBN 60.927 1.50 +D77 CBO CBN OAW 59.537 1.50 +D77 CBO CBN CBJ 120.052 3.00 +D77 CBO CBN CBB 117.740 3.00 +D77 OAW CBN CBJ 114.285 2.55 +D77 OAW CBN CBB 116.825 3.00 +D77 CBJ CBN CBB 114.626 3.00 +D77 CBC CBB CBN 119.362 2.42 +D77 CBC CBB CAT 119.633 1.78 +D77 CBN CBB CAT 121.005 3.00 +D77 CBB CAT CAZ 120.680 1.50 +D77 CBB CAT H10 119.396 1.50 +D77 CAZ CAT H10 119.924 1.50 +D77 CBH CAZ CAT 119.851 2.80 +D77 CBH CAZ OAG 121.298 1.85 +D77 CAT CAZ OAG 118.851 3.00 +D77 CAZ OAG H11 107.838 3.00 +D77 CBI CBH CBD 121.393 1.50 +D77 CBI CBH CAZ 120.247 3.00 +D77 CBD CBH CAZ 118.360 1.67 +D77 CBF CBD CBH 118.758 1.50 +D77 CBF CBD OAD 120.556 1.50 +D77 CBH CBD OAD 120.686 1.50 +D77 CBG CBF CAS 120.560 1.50 +D77 CBG CBF CBD 120.649 1.50 +D77 CAS CBF CBD 118.792 1.50 +D77 CAR CAS CBF 121.118 1.50 +D77 CAR CAS H12 119.176 1.50 +D77 CBF CAS H12 119.706 1.50 +D77 CAY CAR CAS 119.872 1.50 +D77 CAY CAR H13 120.470 2.64 +D77 CAS CAR H13 119.658 1.50 +D77 OAF CAY CBA 118.739 3.00 +D77 OAF CAY CAR 121.667 3.00 +D77 CBA CAY CAR 119.594 1.50 +D77 CAY OAF H14 107.349 3.00 +D77 OAH CBA CAY 118.100 3.00 +D77 OAH CBA CBG 122.015 1.50 +D77 CAY CBA CBG 119.885 1.50 +D77 CBA OAH H15 108.140 3.00 +D77 CBA CBG CBE 120.478 1.67 +D77 CBA CBG CBF 118.971 1.50 +D77 CBE CBG CBF 120.551 1.50 +D77 OAE CBE CBG 119.525 1.50 +D77 OAE CBE CBI 120.841 1.50 +D77 CBG CBE CBI 119.634 1.50 +D77 CBE CBI CBC 121.622 1.50 +D77 CBE CBI CBH 119.015 2.19 +D77 CBC CBI CBH 119.363 1.50 +D77 NAU CBC CBI 120.059 1.58 +D77 NAU CBC CBB 119.716 1.62 +D77 CBI CBC CBB 120.226 1.50 +D77 CBL NAU CBC 120.360 3.00 +D77 CBL NAU H16 119.939 1.70 +D77 CBC NAU H16 119.701 3.00 +D77 CAO CBL CBO 108.171 1.50 +D77 CAO CBL NAU 110.127 2.66 +D77 CAO CBL H17 107.869 1.50 +D77 CBO CBL NAU 111.502 3.00 +D77 CBO CBL H17 108.670 2.46 +D77 NAU CBL H17 109.106 1.50 +D77 CAM CAO CBL 180.000 3.00 +D77 CAQ CAM CAO 180.000 3.00 +D77 CAM CAQ CAP 121.292 3.00 +D77 CAM CAQ H18 119.374 3.00 +D77 CAP CAQ H18 119.334 1.92 +D77 CAQ CAP CAL 121.762 3.00 +D77 CAQ CAP H20 119.227 1.92 +D77 CAL CAP H20 119.011 2.06 +D77 CAP CAL CAN 180.000 3.00 +D77 CAL CAN CBJ 180.000 3.00 +D77 CAN CBJ CBN 109.937 3.00 +D77 CAN CBJ OAI 109.549 2.43 +D77 CAN CBJ H22 108.741 2.00 +D77 CBN CBJ OAI 110.795 3.00 +D77 CBN CBJ H22 109.560 1.87 +D77 OAI CBJ H22 108.754 1.61 +D77 CBJ OAI H23 109.042 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -291,47 +356,43 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -D77 sp3_sp3_29 H1 CAA OAV CAX -60.000 10.0 3 -D77 other_tor_2 CAO CAM CAQ H18 -90.000 10.0 1 -D77 sp2_sp3_9 CBC CBB CBN CBJ -120.000 10.0 6 -D77 sp3_sp3_65 OAI CBJ CBN CBO 60.000 10.0 3 -D77 const_44 H10 CAT CBB CBN 0.000 10.0 2 -D77 const_21 CBN CBB CBC NAU 0.000 10.0 2 -D77 const_38 CBB CAT CAZ OAG 180.000 10.0 2 -D77 sp2_sp2_31 CAS CBF CBG CBE 180.000 5.0 2 -D77 const_35 OAG CAZ CBH CBI 180.000 10.0 2 -D77 sp2_sp2_32 CAT CAZ OAG H11 0.000 5.0 2 -D77 const_29 CBD CBH CBI CBE 0.000 10.0 2 -D77 sp2_sp2_15 OAD CBD CBF CBG 180.000 5.0 2 -D77 const_48 H12 CAS CBF CBD 0.000 10.0 2 -D77 const_sp2_sp2_1 CAS CBF CBG CBA 0.000 5.0 2 -D77 sp3_sp3_32 OAJ CBK CBM OAK 180.000 10.0 3 -D77 const_17 CAY CAR CAS CBF 0.000 10.0 2 -D77 const_14 CAS CAR CAY OAF 180.000 10.0 2 -D77 sp3_sp3_63 CAN CBJ CBN OAW -60.000 10.0 3 -D77 const_12 OAF CAY CBA OAH 0.000 10.0 2 -D77 sp2_sp2_26 CAR CAY OAF H14 0.000 5.0 2 -D77 const_sp2_sp2_8 OAH CBA CBG CBE 0.000 5.0 2 -D77 sp2_sp2_12 OAE CBE CBG CBA 0.000 5.0 2 -D77 sp2_sp2_8 OAE CBE CBI CBC 0.000 5.0 2 -D77 const_28 NAU CBC CBI CBE 0.000 10.0 2 -D77 sp2_sp3_15 OAV CAX CBK H4 -120.000 10.0 6 -D77 sp2_sp2_3 CBI CBC NAU CBL 180.000 5.0 2 -D77 sp2_sp3_2 CBC NAU CBL CAO 120.000 10.0 6 -D77 sp3_sp3_20 H6 CAB CBM CBK -60.000 10.0 3 -D77 sp2_sp2_17 CAL CAP CAQ CAM 180.000 5.0 2 -D77 sp2_sp2_19 H20 CAP CAQ CAM 0.000 5.0 2 -D77 sp3_sp3_28 OAV CAA OAV CAX 180.000 10.0 3 -D77 sp3_sp3_51 CAX CBK OAJ H5 60.000 10.0 3 -D77 const_41 CAZ CAT CBB CBC 0.000 10.0 2 -D77 sp3_sp3_52 H4 CBK OAJ H5 -60.000 10.0 3 -D77 sp3_sp3_34 OAJ CBK CBM CBO 60.000 10.0 3 -D77 sp3_sp3_21 H6 CAB CBM CBO 60.000 10.0 3 -D77 sp3_sp3_18 CBO CBM OAK H9 -60.000 10.0 3 -D77 sp3_sp3_43 OAK CBM CBO CBN 60.000 10.0 3 -D77 sp3_sp3_11 CBM CBO OAW CBN -60.000 10.0 3 -D77 sp2_sp2_24 CBG CBA OAH H15 0.000 5.0 2 -D77 sp3_sp3_5 CAO CBL CBO CBM 60.000 10.0 3 +D77 sp2_sp3_1 H1 CAA OAV CAX -60.000 20.0 3 +D77 sp3_sp3_1 CBJ CBN OAW CBO 60.000 10.0 3 +D77 sp2_sp3_2 CBC CBB CBN CBJ -120.000 20.0 6 +D77 sp3_sp3_2 CAN CBJ CBN OAW -60.000 10.0 3 +D77 const_0 CAZ CAT CBB CBN 180.000 0.0 1 +D77 const_1 CBN CBB CBC NAU 0.000 0.0 1 +D77 const_2 CBB CAT CAZ OAG 180.000 0.0 1 +D77 sp2_sp2_1 CAT CAZ OAG H11 0.000 5.0 2 +D77 const_3 OAG CAZ CBH CBI 180.000 0.0 1 +D77 sp2_sp2_2 OAD CBD CBH CAZ 0.000 5.0 1 +D77 const_4 CBD CBH CBI CBE 0.000 0.0 1 +D77 sp2_sp2_3 OAD CBD CBF CBG 180.000 5.0 1 +D77 const_5 CAR CAS CBF CBD 180.000 0.0 1 +D77 const_6 CAS CBF CBG CBA 0.000 0.0 1 +D77 sp2_sp2_4 CBK CAX OAV CAA 180.000 5.0 2 +D77 const_7 CAY CAR CAS CBF 0.000 0.0 1 +D77 const_8 CAS CAR CAY OAF 180.000 0.0 1 +D77 sp2_sp2_5 CAR CAY OAF H14 0.000 5.0 2 +D77 const_9 OAF CAY CBA OAH 0.000 0.0 1 +D77 sp2_sp2_6 CBG CBA OAH H15 0.000 5.0 2 +D77 const_10 OAH CBA CBG CBE 0.000 0.0 1 +D77 sp2_sp2_7 OAE CBE CBG CBA 0.000 5.0 1 +D77 sp2_sp2_8 OAE CBE CBI CBC 0.000 5.0 1 +D77 const_11 NAU CBC CBI CBE 0.000 0.0 1 +D77 sp2_sp3_3 OAV CAX CBK CBM 0.000 20.0 6 +D77 sp2_sp2_9 CBI CBC NAU CBL 180.000 5.0 1 +D77 sp2_sp3_4 CBC NAU CBL CAO 120.000 20.0 6 +D77 sp2_sp2_10 CAL CAP CAQ CAM 180.000 5.0 2 +D77 sp3_sp3_3 CBN CBJ OAI H23 60.000 10.0 3 +D77 sp3_sp3_4 OAJ CBK CBM OAK 180.000 10.0 3 +D77 sp3_sp3_5 H6 CAB CBM OAK 180.000 10.0 3 +D77 sp3_sp3_6 CAB CBM OAK H9 180.000 10.0 3 +D77 sp3_sp3_7 OAK CBM CBO CBL 180.000 10.0 3 +D77 sp3_sp3_8 CBM CBO OAW CBN -60.000 10.0 3 +D77 sp3_sp3_9 CBJ CBN CBO CBM 60.000 10.0 3 +D77 sp3_sp3_10 CAO CBL CBO CBM 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -340,84 +401,120 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -D77 chir_1 CBK OAJ CAX CBM negative -D77 chir_2 CBM OAK CBO CBK negative -D77 chir_3 CBO OAW CBN CBM negative -D77 chir_4 CBN OAW CBO CBJ positive -D77 chir_5 CBL NAU CBO CAO positive -D77 chir_6 CBJ OAI CBN CAN negative +D77 chir_1 CBK OAJ CAX CBM negative +D77 chir_2 CBM OAK CBO CBK negative +D77 chir_3 CBO OAW CBN CBM negative +D77 chir_4 CBN OAW CBO CBJ positive +D77 chir_5 CBL NAU CBO CAO positive +D77 chir_6 CBJ OAI CBN CAN negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -D77 plan-1 CAT 0.020 -D77 plan-1 CAZ 0.020 -D77 plan-1 CBB 0.020 -D77 plan-1 CBC 0.020 -D77 plan-1 CBD 0.020 -D77 plan-1 CBE 0.020 -D77 plan-1 CBH 0.020 -D77 plan-1 CBI 0.020 -D77 plan-1 CBN 0.020 -D77 plan-1 H10 0.020 -D77 plan-1 NAU 0.020 -D77 plan-1 OAG 0.020 -D77 plan-2 CAR 0.020 -D77 plan-2 CAS 0.020 -D77 plan-2 CAY 0.020 -D77 plan-2 CBA 0.020 -D77 plan-2 CBD 0.020 -D77 plan-2 CBE 0.020 -D77 plan-2 CBF 0.020 -D77 plan-2 CBG 0.020 -D77 plan-2 H12 0.020 -D77 plan-2 H13 0.020 -D77 plan-2 OAF 0.020 -D77 plan-2 OAH 0.020 -D77 plan-3 CAX 0.020 -D77 plan-3 CBK 0.020 -D77 plan-3 OAC 0.020 -D77 plan-3 OAV 0.020 -D77 plan-4 CBD 0.020 -D77 plan-4 CBF 0.020 -D77 plan-4 CBH 0.020 -D77 plan-4 OAD 0.020 -D77 plan-5 CBE 0.020 -D77 plan-5 CBG 0.020 -D77 plan-5 CBI 0.020 -D77 plan-5 OAE 0.020 -D77 plan-6 CBC 0.020 -D77 plan-6 CBL 0.020 -D77 plan-6 H16 0.020 -D77 plan-6 NAU 0.020 -D77 plan-7 CAM 0.020 -D77 plan-7 CAP 0.020 -D77 plan-7 CAQ 0.020 -D77 plan-7 H18 0.020 -D77 plan-8 CAL 0.020 -D77 plan-8 CAP 0.020 -D77 plan-8 CAQ 0.020 -D77 plan-8 H20 0.020 +D77 plan-1 CAT 0.020 +D77 plan-1 CAZ 0.020 +D77 plan-1 CBB 0.020 +D77 plan-1 CBC 0.020 +D77 plan-1 CBD 0.020 +D77 plan-1 CBE 0.020 +D77 plan-1 CBH 0.020 +D77 plan-1 CBI 0.020 +D77 plan-1 CBN 0.020 +D77 plan-1 H10 0.020 +D77 plan-1 NAU 0.020 +D77 plan-1 OAG 0.020 +D77 plan-2 CAR 0.020 +D77 plan-2 CAS 0.020 +D77 plan-2 CAY 0.020 +D77 plan-2 CBA 0.020 +D77 plan-2 CBD 0.020 +D77 plan-2 CBE 0.020 +D77 plan-2 CBF 0.020 +D77 plan-2 CBG 0.020 +D77 plan-2 H12 0.020 +D77 plan-2 H13 0.020 +D77 plan-2 OAF 0.020 +D77 plan-2 OAH 0.020 +D77 plan-3 CAX 0.020 +D77 plan-3 CBK 0.020 +D77 plan-3 OAC 0.020 +D77 plan-3 OAV 0.020 +D77 plan-4 CBD 0.020 +D77 plan-4 CBF 0.020 +D77 plan-4 CBH 0.020 +D77 plan-4 OAD 0.020 +D77 plan-5 CBE 0.020 +D77 plan-5 CBG 0.020 +D77 plan-5 CBI 0.020 +D77 plan-5 OAE 0.020 +D77 plan-6 CBC 0.020 +D77 plan-6 CBL 0.020 +D77 plan-6 H16 0.020 +D77 plan-6 NAU 0.020 +D77 plan-7 CAM 0.020 +D77 plan-7 CAP 0.020 +D77 plan-7 CAQ 0.020 +D77 plan-7 H18 0.020 +D77 plan-8 CAL 0.020 +D77 plan-8 CAP 0.020 +D77 plan-8 CAQ 0.020 +D77 plan-8 H20 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +D77 ring-1 CBO NO +D77 ring-1 OAW NO +D77 ring-1 CBN NO +D77 ring-2 CBO NO +D77 ring-2 CBN NO +D77 ring-2 CBB NO +D77 ring-2 CBC NO +D77 ring-2 NAU NO +D77 ring-2 CBL NO +D77 ring-3 CBB YES +D77 ring-3 CAT YES +D77 ring-3 CAZ YES +D77 ring-3 CBH YES +D77 ring-3 CBI YES +D77 ring-3 CBC YES +D77 ring-4 CBH NO +D77 ring-4 CBD NO +D77 ring-4 CBF NO +D77 ring-4 CBG NO +D77 ring-4 CBE NO +D77 ring-4 CBI NO +D77 ring-5 CBF YES +D77 ring-5 CAS YES +D77 ring-5 CAR YES +D77 ring-5 CAY YES +D77 ring-5 CBA YES +D77 ring-5 CBG YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -D77 SMILES ACDLabs 12.01 COC(C(O)C(C15OC16c4cc(O)c3C(=O)c2ccc(O)c(c2C(c3c4NC5C#CC=CC#CC6O)=O)O)(C)O)=O -D77 InChI InChI 1.03 InChI=1S/C29H21NO11/c1-27(39,25(37)26(38)40-2)29-16-7-5-3-4-6-8-17(33)28(29,41-29)13-11-15(32)19-20(21(13)30-16)24(36)18-12(22(19)34)9-10-14(31)23(18)35/h3-4,9-11,16-17,25,30-33,35,37,39H,1-2H3/b4-3-/t16-,17+,25-,27+,28-,29+/m0/s1 -D77 InChIKey InChI 1.03 KPDKPRCLDGTNFK-UUNAQHPASA-N -D77 SMILES_CANONICAL CACTVS 3.385 COC(=O)[C@H](O)[C@@](C)(O)[C@@]12O[C@@]13[C@H](O)C#C\C=C/C#C[C@@H]2Nc4c3cc(O)c5C(=O)c6ccc(O)c(O)c6C(=O)c45 -D77 SMILES CACTVS 3.385 COC(=O)[CH](O)[C](C)(O)[C]12O[C]13[CH](O)C#CC=CC#C[CH]2Nc4c3cc(O)c5C(=O)c6ccc(O)c(O)c6C(=O)c45 -D77 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C[C@@]([C@H](C(=O)OC)O)([C@]12[C@@H]3C#C/C=C\C#C[C@H]([C@@]1(O2)c4cc(c5c(c4N3)C(=O)c6c(ccc(c6O)O)C5=O)O)O)O -D77 SMILES "OpenEye OEToolkits" 2.0.6 CC(C(C(=O)OC)O)(C12C3C#CC=CC#CC(C1(O2)c4cc(c5c(c4N3)C(=O)c6c(ccc(c6O)O)C5=O)O)O)O +D77 SMILES ACDLabs 12.01 "COC(C(O)C(C15OC16c4cc(O)c3C(=O)c2ccc(O)c(c2C(c3c4NC5C#CC=CC#CC6O)=O)O)(C)O)=O" +D77 InChI InChI 1.03 "InChI=1S/C29H21NO11/c1-27(39,25(37)26(38)40-2)29-16-7-5-3-4-6-8-17(33)28(29,41-29)13-11-15(32)19-20(21(13)30-16)24(36)18-12(22(19)34)9-10-14(31)23(18)35/h3-4,9-11,16-17,25,30-33,35,37,39H,1-2H3/b4-3-/t16-,17+,25-,27+,28-,29+/m0/s1" +D77 InChIKey InChI 1.03 KPDKPRCLDGTNFK-UUNAQHPASA-N +D77 SMILES_CANONICAL CACTVS 3.385 "COC(=O)[C@H](O)[C@@](C)(O)[C@@]12O[C@@]13[C@H](O)C#C\C=C/C#C[C@@H]2Nc4c3cc(O)c5C(=O)c6ccc(O)c(O)c6C(=O)c45" +D77 SMILES CACTVS 3.385 "COC(=O)[CH](O)[C](C)(O)[C]12O[C]13[CH](O)C#CC=CC#C[CH]2Nc4c3cc(O)c5C(=O)c6ccc(O)c(O)c6C(=O)c45" +D77 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@]([C@H](C(=O)OC)O)([C@]12[C@@H]3C#C/C=C\C#C[C@H]([C@@]1(O2)c4cc(c5c(c4N3)C(=O)c6c(ccc(c6O)O)C5=O)O)O)O" +D77 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(C(=O)OC)O)(C12C3C#CC=CC#CC(C1(O2)c4cc(c5c(c4N3)C(=O)c6c(ccc(c6O)O)C5=O)O)O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -D77 acedrg 243 "dictionary generator" -D77 acedrg_database 11 "data source" -D77 rdkit 2017.03.2 "Chemoinformatics tool" -D77 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +D77 acedrg 326 "dictionary generator" +D77 acedrg_database 12 "data source" +D77 rdkit 2023.03.3 "Chemoinformatics tool" +D77 servalcat 0.4.120 'optimization tool' diff --git a/d/D88.cif b/d/D88.cif index 618872b75..b1fe07318 100644 --- a/d/D88.cif +++ b/d/D88.cif @@ -7,162 +7,233 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -D88 D88 4-[(3,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile NON-POLYMER 65 36 . +D88 D88 "4-[(3,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile" NON-POLYMER 65 36 . data_comp_D88 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -D88 CAA C CH3 0 -2.895 -20.885 19.033 -D88 O02 O O2 0 -10.742 -16.302 19.537 -D88 CAC C CH2 0 -2.206 -18.520 23.773 -D88 NAD N NSP 0 -11.615 -21.311 20.518 -D88 CL1 CL CL 0 -11.499 -16.140 16.759 -D88 CL2 CL CL 0 -10.452 -18.516 14.978 -D88 CAG C CSP 0 -10.520 -21.268 20.861 -D88 CAH C CR16 0 -8.905 -21.694 22.667 -D88 CAI C CR6 0 -10.091 -18.452 16.668 -D88 CAJ C CR16 0 -9.494 -18.375 19.387 -D88 CAK C CR16 0 -5.343 -21.441 22.998 -D88 CAL C CR16 0 -5.577 -20.589 20.335 -D88 CAM C CH2 0 -2.910 -19.592 24.597 -D88 CAN C CH2 0 -2.621 -21.008 24.140 -D88 CAO C CH3 0 3.236 -19.189 23.043 -D88 CAP C CH2 0 -0.001 -18.489 24.817 -D88 CAQ C CH2 0 -0.238 -17.860 22.504 -D88 CAR C CH2 0 1.490 -18.614 24.595 -D88 CAS C CH2 0 1.243 -18.074 22.283 -D88 NAT N NRD6 0 -7.698 -21.742 23.188 -D88 NAU N NH1 0 -8.253 -20.479 19.140 -D88 OAV O O2 0 -3.167 -20.338 20.321 -D88 OAW O O2 0 -2.937 -21.116 22.742 -D88 CAX C CR6 0 -10.257 -17.358 18.823 -D88 CAY C CR6 0 -10.552 -17.403 17.457 -D88 CAZ C CR16 0 -9.331 -19.467 17.230 -D88 CBA C CR6 0 -9.145 -21.268 21.294 -D88 CBB C CR6 0 -9.029 -19.429 18.599 -D88 CBC C CR6 0 -4.348 -20.663 20.927 -D88 CBD C CR6 0 -4.226 -21.089 22.295 -D88 CBE C CR6 0 -8.061 -20.882 20.481 -D88 CBF C CR66 0 -6.627 -21.376 22.407 -D88 CBG C CR66 0 -6.750 -20.945 21.053 -D88 NBH N NT 0 -0.762 -18.732 23.573 -D88 NBI N NT 0 1.794 -19.037 23.232 -D88 C01 C CH3 0 -9.933 -15.133 19.649 -D88 HAA1 H H 0 -3.472 -20.464 18.375 -D88 HAA2 H H 0 -3.059 -21.842 19.043 -D88 HAA3 H H 0 -1.966 -20.718 18.802 -D88 HAC1 H H 0 -2.336 -17.656 24.210 -D88 HAC2 H H 0 -2.639 -18.470 22.899 -D88 HAH H H 0 -9.638 -21.943 23.200 -D88 HAJ H H 0 -9.294 -18.351 20.295 -D88 HAK H H 0 -5.267 -21.725 23.886 -D88 HAL H H 0 -5.645 -20.303 19.441 -D88 HAM1 H H 0 -3.878 -19.434 24.566 -D88 HAM2 H H 0 -2.633 -19.501 25.535 -D88 HAN1 H H 0 -3.148 -21.646 24.662 -D88 HAN2 H H 0 -1.675 -21.215 24.279 -D88 HAO1 H H 0 3.418 -19.468 22.126 -D88 HAO2 H H 0 3.576 -19.863 23.660 -D88 HAO3 H H 0 3.679 -18.338 23.216 -D88 HAP1 H H 0 -0.278 -19.133 25.499 -D88 HAP2 H H 0 -0.202 -17.592 25.150 -D88 HAQ1 H H 0 -0.716 -18.043 21.671 -D88 HAQ2 H H 0 -0.397 -16.925 22.743 -D88 HAR1 H H 0 1.916 -17.751 24.768 -D88 HAR2 H H 0 1.857 -19.265 25.225 -D88 HAS1 H H 0 1.711 -17.221 22.379 -D88 HAS2 H H 0 1.390 -18.399 21.372 -D88 HAU H H 0 -7.806 -20.962 18.529 -D88 HAZ H H 0 -9.022 -20.171 16.693 -D88 H011 H H 0 -10.506 -14.356 19.759 -D88 H012 H H 0 -9.395 -15.025 18.847 -D88 H013 H H 0 -9.351 -15.217 20.422 +D88 CAA CAA C CH3 0 2.791 -2.531 1.157 +D88 O02 O02 O O 0 8.490 -1.307 -1.361 +D88 CAC CAC C CH2 0 -4.378 -0.421 0.745 +D88 NAD NAD N NSP 0 4.105 4.191 -4.551 +D88 CL1 CL1 CL CL 0 8.789 -0.418 1.255 +D88 CL2 CL2 CL CL 0 6.577 1.589 2.269 +D88 CAG CAG C CSP 0 3.461 3.573 -3.836 +D88 CAH CAH C CR16 0 1.318 3.283 -2.737 +D88 CAI CAI C CR6 0 6.523 0.950 0.663 +D88 CAJ CAJ C CR16 0 6.424 -0.053 -1.925 +D88 CAK CAK C CR16 0 -0.115 1.037 -0.397 +D88 CAL CAL C CR16 0 2.424 -0.096 -0.537 +D88 CAM CAM C CH2 0 -2.969 -1.000 0.663 +D88 CAN CAN C CH2 0 -1.972 -0.335 1.587 +D88 CAO CAO C CH3 0 -8.939 0.068 0.621 +D88 CAP CAP C CH2 0 -5.747 0.475 2.704 +D88 CAQ CAQ C CH2 0 -5.981 -1.894 2.064 +D88 CAR CAR C CH2 0 -7.117 0.805 2.129 +D88 CAS CAS C CH2 0 -7.408 -1.603 1.621 +D88 NAT NAT N N20 0 0.446 2.732 -1.937 +D88 NAU NAU N NH1 0 4.389 1.209 -2.368 +D88 OAV OAV O O 0 1.579 -1.771 1.069 +D88 OAW OAW O O 0 -0.651 -0.781 1.189 +D88 CAX CAX C CR6 0 7.457 -0.452 -1.081 +D88 CAY CAY C CR6 0 7.501 0.062 0.215 +D88 CAZ CAZ C CR16 0 5.500 1.340 -0.183 +D88 CBA CBA C CR6 0 2.653 2.799 -2.941 +D88 CBB CBB C CR6 0 5.419 0.797 -1.470 +D88 CBC CBC C CR6 0 1.468 -0.662 0.267 +D88 CBD CBD C CR6 0 0.160 -0.089 0.333 +D88 CBE CBE C CR6 0 3.129 1.716 -2.180 +D88 CBF CBF C CR66 0 0.862 1.619 -1.239 +D88 CBG CBG C CR66 0 2.160 1.062 -1.325 +D88 NBH NBH N N30 0 -5.084 -0.703 2.073 +D88 NBI NBI N N30 0 -7.570 -0.202 1.116 +D88 C01 C01 C CH3 0 8.640 -1.936 -2.640 +D88 HAA1 HAA1 H H 0 3.024 -2.875 0.279 +D88 HAA2 HAA2 H H 0 2.662 -3.273 1.770 +D88 HAA3 HAA3 H H 0 3.508 -1.963 1.484 +D88 HAC1 HAC1 H H 0 -4.911 -0.795 0.014 +D88 HAC2 HAC2 H H 0 -4.329 0.545 0.599 +D88 HAH HAH H H 0 1.037 4.049 -3.227 +D88 HAJ HAJ H H 0 6.370 -0.395 -2.788 +D88 HAK HAK H H 0 -0.972 1.421 -0.373 +D88 HAL HAL H H 0 3.282 -0.495 -0.576 +D88 HAM1 HAM1 H H 0 -2.645 -0.918 -0.260 +D88 HAM2 HAM2 H H 0 -3.006 -1.958 0.877 +D88 HAN1 HAN1 H H 0 -2.142 -0.604 2.517 +D88 HAN2 HAN2 H H 0 -2.040 0.644 1.537 +D88 HAO1 HAO1 H H 0 -9.583 0.011 1.362 +D88 HAO2 HAO2 H H 0 -9.179 -0.590 -0.068 +D88 HAO3 HAO3 H H 0 -8.977 0.967 0.228 +D88 HAP1 HAP1 H H 0 -5.846 0.302 3.658 +D88 HAP2 HAP2 H H 0 -5.172 1.258 2.614 +D88 HAQ1 HAQ1 H H 0 -5.604 -2.577 1.478 +D88 HAQ2 HAQ2 H H 0 -6.007 -2.269 2.964 +D88 HAR1 HAR1 H H 0 -7.079 1.686 1.712 +D88 HAR2 HAR2 H H 0 -7.763 0.848 2.859 +D88 HAS1 HAS1 H H 0 -8.011 -1.753 2.373 +D88 HAS2 HAS2 H H 0 -7.650 -2.231 0.915 +D88 HAU HAU H H 0 4.631 1.105 -3.209 +D88 HAZ HAZ H H 0 4.838 1.929 0.127 +D88 H011 H011 H H 0 7.858 -2.478 -2.831 +D88 H012 H012 H H 0 9.430 -2.501 -2.630 +D88 H013 H013 H H 0 8.740 -1.256 -3.327 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +D88 CAA C(OC[6a])(H)3 +D88 O02 O(C[6a]C[6a]2)(CH3) +D88 CAC C(N[6]C[6]2)(CCHH)(H)2 +D88 NAD N(CC[6a]) +D88 CL1 Cl(C[6a]C[6a]2) +D88 CL2 Cl(C[6a]C[6a]2) +D88 CAG C(C[6a]C[6a]2)(N) +D88 CAH C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(H){1|N<3>,2|C<3>} +D88 CAI C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(Cl){1|C<3>,1|N<3>,1|O<2>} +D88 CAJ C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|Cl<1>,1|C<3>,1|H<1>} +D88 CAK C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]O)(H){1|O<2>,3|C<3>} +D88 CAL C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(H){1|N<2>,1|N<3>,1|O<2>,2|C<3>} +D88 CAM C(CN[6]HH)(CHHO)(H)2 +D88 CAN C(OC[6a])(CCHH)(H)2 +D88 CAO C(N[6]C[6]2)(H)3 +D88 CAP C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +D88 CAQ C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +D88 CAR C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +D88 CAS C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +D88 NAT N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>} +D88 NAU N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(H) +D88 OAV O(C[6a]C[6a]2)(CH3) +D88 OAW O(C[6a]C[6a]2)(CCHH) +D88 CAX C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(OC){1|Cl<1>,1|C<3>,1|N<3>} +D88 CAY C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(Cl){1|C<3>,2|H<1>} +D88 CAZ C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]N)(H){1|Cl<1>,1|C<3>,1|H<1>} +D88 CBA C[6a](C[6a]C[6a,6a]N)(C[6a]N[6a]H)(CN){2|C<3>} +D88 CBB C[6a](C[6a]C[6a]H)2(NC[6a]H){1|Cl<1>,1|C<3>,1|O<2>} +D88 CBC C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(OC){1|H<1>,2|C<3>} +D88 CBD C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|H<1>,1|N<2>} +D88 CBE C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(NC[6a]H){1|N<2>,2|C<3>,2|H<1>} +D88 CBF C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|N<3>,1|O<2>,2|C<3>,2|H<1>} +D88 CBG C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|C<2>,1|H<1>,1|O<2>,2|C<3>} +D88 NBH N[6](C[6]C[6]HH)2(CCHH){1|N<3>,4|H<1>} +D88 NBI N[6](C[6]C[6]HH)2(CH3){1|N<3>,4|H<1>} +D88 C01 C(OC[6a])(H)3 +D88 HAA1 H(CHHO) +D88 HAA2 H(CHHO) +D88 HAA3 H(CHHO) +D88 HAC1 H(CN[6]CH) +D88 HAC2 H(CN[6]CH) +D88 HAH H(C[6a]C[6a]N[6a]) +D88 HAJ H(C[6a]C[6a]2) +D88 HAK H(C[6a]C[6a,6a]C[6a]) +D88 HAL H(C[6a]C[6a,6a]C[6a]) +D88 HAM1 H(CCCH) +D88 HAM2 H(CCCH) +D88 HAN1 H(CCHO) +D88 HAN2 H(CCHO) +D88 HAO1 H(CN[6]HH) +D88 HAO2 H(CN[6]HH) +D88 HAO3 H(CN[6]HH) +D88 HAP1 H(C[6]C[6]N[6]H) +D88 HAP2 H(C[6]C[6]N[6]H) +D88 HAQ1 H(C[6]C[6]N[6]H) +D88 HAQ2 H(C[6]C[6]N[6]H) +D88 HAR1 H(C[6]C[6]N[6]H) +D88 HAR2 H(C[6]C[6]N[6]H) +D88 HAS1 H(C[6]C[6]N[6]H) +D88 HAS2 H(C[6]C[6]N[6]H) +D88 HAU H(NC[6a]2) +D88 HAZ H(C[6a]C[6a]2) +D88 H011 H(CHHO) +D88 H012 H(CHHO) +D88 H013 H(CHHO) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -D88 CAA OAV SINGLE n 1.424 0.0117 1.424 0.0117 -D88 O02 CAX SINGLE n 1.363 0.0100 1.363 0.0100 -D88 O02 C01 SINGLE n 1.424 0.0117 1.424 0.0117 -D88 CAC CAM SINGLE n 1.519 0.0160 1.519 0.0160 -D88 CAC NBH SINGLE n 1.469 0.0100 1.469 0.0100 -D88 NAD CAG TRIPLE n 1.149 0.0200 1.149 0.0200 -D88 CL1 CAY SINGLE n 1.725 0.0100 1.725 0.0100 -D88 CL2 CAI SINGLE n 1.729 0.0100 1.729 0.0100 -D88 CAG CBA SINGLE n 1.440 0.0102 1.440 0.0102 -D88 CAH NAT DOUBLE y 1.311 0.0100 1.311 0.0100 -D88 CAH CBA SINGLE y 1.447 0.0174 1.447 0.0174 -D88 CAI CAY DOUBLE y 1.388 0.0100 1.388 0.0100 -D88 CAI CAZ SINGLE y 1.384 0.0105 1.384 0.0105 -D88 CAJ CAX DOUBLE y 1.386 0.0100 1.386 0.0100 -D88 CAJ CBB SINGLE y 1.390 0.0100 1.390 0.0100 -D88 CAK CBD SINGLE y 1.358 0.0100 1.358 0.0100 -D88 CAK CBF DOUBLE y 1.411 0.0100 1.411 0.0100 -D88 CAL CBC SINGLE y 1.361 0.0100 1.361 0.0100 -D88 CAL CBG DOUBLE y 1.417 0.0111 1.417 0.0111 -D88 CAM CAN SINGLE n 1.512 0.0100 1.512 0.0100 -D88 CAN OAW SINGLE n 1.432 0.0101 1.432 0.0101 -D88 CAO NBI SINGLE n 1.462 0.0100 1.462 0.0100 -D88 CAP CAR SINGLE n 1.509 0.0100 1.509 0.0100 -D88 CAP NBH SINGLE n 1.469 0.0137 1.469 0.0137 -D88 CAQ CAS SINGLE n 1.509 0.0100 1.509 0.0100 -D88 CAQ NBH SINGLE n 1.469 0.0137 1.469 0.0137 -D88 CAR NBI SINGLE n 1.457 0.0100 1.457 0.0100 -D88 CAS NBI SINGLE n 1.457 0.0100 1.457 0.0100 -D88 NAT CBF SINGLE y 1.370 0.0100 1.370 0.0100 -D88 NAU CBB SINGLE n 1.406 0.0136 1.406 0.0136 -D88 NAU CBE SINGLE n 1.400 0.0200 1.400 0.0200 -D88 OAV CBC SINGLE n 1.363 0.0100 1.363 0.0100 -D88 OAW CBD SINGLE n 1.357 0.0100 1.357 0.0100 -D88 CAX CAY SINGLE y 1.393 0.0100 1.393 0.0100 -D88 CAZ CBB DOUBLE y 1.397 0.0100 1.397 0.0100 -D88 CBA CBE DOUBLE y 1.406 0.0100 1.406 0.0100 -D88 CBC CBD DOUBLE y 1.430 0.0100 1.430 0.0100 -D88 CBE CBG SINGLE y 1.425 0.0132 1.425 0.0132 -D88 CBF CBG SINGLE y 1.421 0.0100 1.421 0.0100 -D88 CAA HAA1 SINGLE n 1.089 0.0100 0.971 0.0157 -D88 CAA HAA2 SINGLE n 1.089 0.0100 0.971 0.0157 -D88 CAA HAA3 SINGLE n 1.089 0.0100 0.971 0.0157 -D88 CAC HAC1 SINGLE n 1.089 0.0100 0.977 0.0152 -D88 CAC HAC2 SINGLE n 1.089 0.0100 0.977 0.0152 -D88 CAH HAH SINGLE n 1.082 0.0130 0.940 0.0102 -D88 CAJ HAJ SINGLE n 1.082 0.0130 0.930 0.0100 -D88 CAK HAK SINGLE n 1.082 0.0130 0.936 0.0100 -D88 CAL HAL SINGLE n 1.082 0.0130 0.942 0.0140 -D88 CAM HAM1 SINGLE n 1.089 0.0100 0.982 0.0148 -D88 CAM HAM2 SINGLE n 1.089 0.0100 0.982 0.0148 -D88 CAN HAN1 SINGLE n 1.089 0.0100 0.979 0.0131 -D88 CAN HAN2 SINGLE n 1.089 0.0100 0.979 0.0131 -D88 CAO HAO1 SINGLE n 1.089 0.0100 0.975 0.0100 -D88 CAO HAO2 SINGLE n 1.089 0.0100 0.975 0.0100 -D88 CAO HAO3 SINGLE n 1.089 0.0100 0.975 0.0100 -D88 CAP HAP1 SINGLE n 1.089 0.0100 0.978 0.0109 -D88 CAP HAP2 SINGLE n 1.089 0.0100 0.978 0.0109 -D88 CAQ HAQ1 SINGLE n 1.089 0.0100 0.978 0.0109 -D88 CAQ HAQ2 SINGLE n 1.089 0.0100 0.978 0.0109 -D88 CAR HAR1 SINGLE n 1.089 0.0100 0.978 0.0109 -D88 CAR HAR2 SINGLE n 1.089 0.0100 0.978 0.0109 -D88 CAS HAS1 SINGLE n 1.089 0.0100 0.978 0.0109 -D88 CAS HAS2 SINGLE n 1.089 0.0100 0.978 0.0109 -D88 NAU HAU SINGLE n 1.016 0.0100 0.897 0.0200 -D88 CAZ HAZ SINGLE n 1.082 0.0130 0.938 0.0116 -D88 C01 H011 SINGLE n 1.089 0.0100 0.971 0.0157 -D88 C01 H012 SINGLE n 1.089 0.0100 0.971 0.0157 -D88 C01 H013 SINGLE n 1.089 0.0100 0.971 0.0157 +D88 CAA OAV SINGLE n 1.424 0.0142 1.424 0.0142 +D88 O02 CAX SINGLE n 1.360 0.0100 1.360 0.0100 +D88 O02 C01 SINGLE n 1.424 0.0142 1.424 0.0142 +D88 CAC CAM SINGLE n 1.521 0.0110 1.521 0.0110 +D88 CAC NBH SINGLE n 1.472 0.0176 1.472 0.0176 +D88 NAD CAG TRIPLE n 1.143 0.0104 1.143 0.0104 +D88 CL1 CAY SINGLE n 1.724 0.0100 1.724 0.0100 +D88 CL2 CAI SINGLE n 1.729 0.0120 1.729 0.0120 +D88 CAG CBA SINGLE n 1.432 0.0100 1.432 0.0100 +D88 CAH NAT DOUBLE y 1.311 0.0100 1.311 0.0100 +D88 CAH CBA SINGLE y 1.453 0.0200 1.453 0.0200 +D88 CAI CAY DOUBLE y 1.397 0.0100 1.397 0.0100 +D88 CAI CAZ SINGLE y 1.384 0.0100 1.384 0.0100 +D88 CAJ CAX DOUBLE y 1.386 0.0100 1.386 0.0100 +D88 CAJ CBB SINGLE y 1.389 0.0100 1.389 0.0100 +D88 CAK CBD SINGLE y 1.364 0.0100 1.364 0.0100 +D88 CAK CBF DOUBLE y 1.415 0.0100 1.415 0.0100 +D88 CAL CBC SINGLE y 1.365 0.0100 1.365 0.0100 +D88 CAL CBG DOUBLE y 1.421 0.0100 1.421 0.0100 +D88 CAM CAN SINGLE n 1.510 0.0108 1.510 0.0108 +D88 CAN OAW SINGLE n 1.439 0.0123 1.439 0.0123 +D88 CAO NBI SINGLE n 1.465 0.0124 1.465 0.0124 +D88 CAP CAR SINGLE n 1.509 0.0132 1.509 0.0132 +D88 CAP NBH SINGLE n 1.468 0.0110 1.468 0.0110 +D88 CAQ CAS SINGLE n 1.509 0.0132 1.509 0.0132 +D88 CAQ NBH SINGLE n 1.468 0.0110 1.468 0.0110 +D88 CAR NBI SINGLE n 1.457 0.0200 1.457 0.0200 +D88 CAS NBI SINGLE n 1.457 0.0200 1.457 0.0200 +D88 NAT CBF SINGLE y 1.379 0.0100 1.379 0.0100 +D88 NAU CBB SINGLE n 1.394 0.0200 1.394 0.0200 +D88 NAU CBE SINGLE n 1.363 0.0100 1.363 0.0100 +D88 OAV CBC SINGLE n 1.363 0.0100 1.363 0.0100 +D88 OAW CBD SINGLE n 1.356 0.0100 1.356 0.0100 +D88 CAX CAY SINGLE y 1.396 0.0100 1.396 0.0100 +D88 CAZ CBB DOUBLE y 1.395 0.0100 1.395 0.0100 +D88 CBA CBE DOUBLE y 1.405 0.0100 1.405 0.0100 +D88 CBC CBD DOUBLE y 1.430 0.0100 1.430 0.0100 +D88 CBE CBG SINGLE y 1.435 0.0100 1.435 0.0100 +D88 CBF CBG SINGLE y 1.410 0.0100 1.410 0.0100 +D88 CAA HAA1 SINGLE n 1.092 0.0100 0.971 0.0159 +D88 CAA HAA2 SINGLE n 1.092 0.0100 0.971 0.0159 +D88 CAA HAA3 SINGLE n 1.092 0.0100 0.971 0.0159 +D88 CAC HAC1 SINGLE n 1.092 0.0100 0.978 0.0107 +D88 CAC HAC2 SINGLE n 1.092 0.0100 0.978 0.0107 +D88 CAH HAH SINGLE n 1.085 0.0150 0.951 0.0130 +D88 CAJ HAJ SINGLE n 1.085 0.0150 0.930 0.0100 +D88 CAK HAK SINGLE n 1.085 0.0150 0.940 0.0120 +D88 CAL HAL SINGLE n 1.085 0.0150 0.950 0.0115 +D88 CAM HAM1 SINGLE n 1.092 0.0100 0.982 0.0161 +D88 CAM HAM2 SINGLE n 1.092 0.0100 0.982 0.0161 +D88 CAN HAN1 SINGLE n 1.092 0.0100 0.983 0.0200 +D88 CAN HAN2 SINGLE n 1.092 0.0100 0.983 0.0200 +D88 CAO HAO1 SINGLE n 1.092 0.0100 0.980 0.0200 +D88 CAO HAO2 SINGLE n 1.092 0.0100 0.980 0.0200 +D88 CAO HAO3 SINGLE n 1.092 0.0100 0.980 0.0200 +D88 CAP HAP1 SINGLE n 1.092 0.0100 0.975 0.0100 +D88 CAP HAP2 SINGLE n 1.092 0.0100 0.975 0.0100 +D88 CAQ HAQ1 SINGLE n 1.092 0.0100 0.975 0.0100 +D88 CAQ HAQ2 SINGLE n 1.092 0.0100 0.975 0.0100 +D88 CAR HAR1 SINGLE n 1.092 0.0100 0.975 0.0100 +D88 CAR HAR2 SINGLE n 1.092 0.0100 0.975 0.0100 +D88 CAS HAS1 SINGLE n 1.092 0.0100 0.975 0.0100 +D88 CAS HAS2 SINGLE n 1.092 0.0100 0.975 0.0100 +D88 NAU HAU SINGLE n 1.013 0.0120 0.879 0.0194 +D88 CAZ HAZ SINGLE n 1.085 0.0150 0.939 0.0133 +D88 C01 H011 SINGLE n 1.092 0.0100 0.971 0.0159 +D88 C01 H012 SINGLE n 1.092 0.0100 0.971 0.0159 +D88 C01 H013 SINGLE n 1.092 0.0100 0.971 0.0159 loop_ _chem_comp_angle.comp_id @@ -171,125 +242,125 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -D88 OAV CAA HAA1 109.428 1.50 -D88 OAV CAA HAA2 109.428 1.50 -D88 OAV CAA HAA3 109.428 1.50 -D88 HAA1 CAA HAA2 109.509 1.50 -D88 HAA1 CAA HAA3 109.509 1.50 -D88 HAA2 CAA HAA3 109.509 1.50 -D88 CAX O02 C01 117.550 1.50 -D88 CAM CAC NBH 114.142 2.66 -D88 CAM CAC HAC1 109.033 1.50 -D88 CAM CAC HAC2 109.033 1.50 -D88 NBH CAC HAC1 108.728 1.50 -D88 NBH CAC HAC2 108.728 1.50 -D88 HAC1 CAC HAC2 107.831 1.50 -D88 NAD CAG CBA 177.968 1.50 -D88 NAT CAH CBA 121.832 1.50 -D88 NAT CAH HAH 118.988 1.50 -D88 CBA CAH HAH 119.180 1.50 -D88 CL2 CAI CAY 120.744 1.50 -D88 CL2 CAI CAZ 119.047 1.50 -D88 CAY CAI CAZ 120.209 1.50 -D88 CAX CAJ CBB 120.135 1.50 -D88 CAX CAJ HAJ 120.000 1.50 -D88 CBB CAJ HAJ 119.866 1.50 -D88 CBD CAK CBF 120.444 1.50 -D88 CBD CAK HAK 119.851 1.50 -D88 CBF CAK HAK 119.705 1.50 -D88 CBC CAL CBG 120.406 1.50 -D88 CBC CAL HAL 119.808 1.50 -D88 CBG CAL HAL 119.785 1.50 -D88 CAC CAM CAN 112.643 1.89 -D88 CAC CAM HAM1 109.199 1.59 -D88 CAC CAM HAM2 109.199 1.59 -D88 CAN CAM HAM1 109.146 1.50 -D88 CAN CAM HAM2 109.146 1.50 -D88 HAM1 CAM HAM2 107.514 1.50 -D88 CAM CAN OAW 106.976 1.50 -D88 CAM CAN HAN1 110.133 1.50 -D88 CAM CAN HAN2 110.133 1.50 -D88 OAW CAN HAN1 109.943 1.50 -D88 OAW CAN HAN2 109.943 1.50 -D88 HAN1 CAN HAN2 108.474 1.50 -D88 NBI CAO HAO1 109.526 1.50 -D88 NBI CAO HAO2 109.526 1.50 -D88 NBI CAO HAO3 109.526 1.50 -D88 HAO1 CAO HAO2 109.428 1.50 -D88 HAO1 CAO HAO3 109.428 1.50 -D88 HAO2 CAO HAO3 109.428 1.50 -D88 CAR CAP NBH 110.891 1.50 -D88 CAR CAP HAP1 109.532 1.50 -D88 CAR CAP HAP2 109.532 1.50 -D88 NBH CAP HAP1 109.491 1.50 -D88 NBH CAP HAP2 109.491 1.50 -D88 HAP1 CAP HAP2 108.187 1.50 -D88 CAS CAQ NBH 110.891 1.50 -D88 CAS CAQ HAQ1 109.532 1.50 -D88 CAS CAQ HAQ2 109.532 1.50 -D88 NBH CAQ HAQ1 109.491 1.50 -D88 NBH CAQ HAQ2 109.491 1.50 -D88 HAQ1 CAQ HAQ2 108.187 1.50 -D88 CAP CAR NBI 110.810 1.50 -D88 CAP CAR HAR1 109.532 1.50 -D88 CAP CAR HAR2 109.532 1.50 -D88 NBI CAR HAR1 109.480 1.50 -D88 NBI CAR HAR2 109.480 1.50 -D88 HAR1 CAR HAR2 108.187 1.50 -D88 CAQ CAS NBI 110.810 1.50 -D88 CAQ CAS HAS1 109.532 1.50 -D88 CAQ CAS HAS2 109.532 1.50 -D88 NBI CAS HAS1 109.480 1.50 -D88 NBI CAS HAS2 109.480 1.50 -D88 HAS1 CAS HAS2 108.187 1.50 -D88 CAH NAT CBF 116.914 1.50 -D88 CBB NAU CBE 126.124 3.00 -D88 CBB NAU HAU 116.408 2.39 -D88 CBE NAU HAU 117.467 1.97 -D88 CAA OAV CBC 117.238 1.50 -D88 CAN OAW CBD 117.543 1.50 -D88 O02 CAX CAJ 123.601 1.50 -D88 O02 CAX CAY 117.269 1.87 -D88 CAJ CAX CAY 119.128 1.50 -D88 CL1 CAY CAI 120.376 1.50 -D88 CL1 CAY CAX 118.722 1.50 -D88 CAI CAY CAX 120.902 1.50 -D88 CAI CAZ CBB 119.266 1.50 -D88 CAI CAZ HAZ 120.143 1.50 -D88 CBB CAZ HAZ 120.591 1.50 -D88 CAG CBA CAH 117.151 3.00 -D88 CAG CBA CBE 122.176 2.35 -D88 CAH CBA CBE 120.674 1.50 -D88 CAJ CBB NAU 119.820 2.70 -D88 CAJ CBB CAZ 120.361 2.01 -D88 NAU CBB CAZ 119.820 2.70 -D88 CAL CBC OAV 125.540 1.50 -D88 CAL CBC CBD 120.045 1.50 -D88 OAV CBC CBD 114.415 1.50 -D88 CAK CBD OAW 125.793 1.50 -D88 CAK CBD CBC 120.146 1.50 -D88 OAW CBD CBC 114.062 1.50 -D88 NAU CBE CBA 119.591 2.76 -D88 NAU CBE CBG 121.341 1.50 -D88 CBA CBE CBG 119.067 1.50 -D88 CAK CBF NAT 117.430 1.50 -D88 CAK CBF CBG 119.510 1.50 -D88 NAT CBF CBG 123.060 1.50 -D88 CAL CBG CBE 122.098 1.55 -D88 CAL CBG CBF 119.449 1.50 -D88 CBE CBG CBF 118.453 1.50 -D88 CAC NBH CAP 110.623 1.50 -D88 CAC NBH CAQ 110.623 1.50 -D88 CAP NBH CAQ 108.582 1.50 -D88 CAO NBI CAR 110.746 1.50 -D88 CAO NBI CAS 110.746 1.50 -D88 CAR NBI CAS 109.130 1.50 -D88 O02 C01 H011 109.428 1.50 -D88 O02 C01 H012 109.428 1.50 -D88 O02 C01 H013 109.428 1.50 -D88 H011 C01 H012 109.509 1.50 -D88 H011 C01 H013 109.509 1.50 -D88 H012 C01 H013 109.509 1.50 +D88 OAV CAA HAA1 109.437 1.50 +D88 OAV CAA HAA2 109.437 1.50 +D88 OAV CAA HAA3 109.437 1.50 +D88 HAA1 CAA HAA2 109.501 1.55 +D88 HAA1 CAA HAA3 109.501 1.55 +D88 HAA2 CAA HAA3 109.501 1.55 +D88 CAX O02 C01 117.425 1.50 +D88 CAM CAC NBH 113.103 3.00 +D88 CAM CAC HAC1 109.159 1.50 +D88 CAM CAC HAC2 109.159 1.50 +D88 NBH CAC HAC1 108.786 1.50 +D88 NBH CAC HAC2 108.786 1.50 +D88 HAC1 CAC HAC2 107.914 1.50 +D88 NAD CAG CBA 180.000 3.00 +D88 NAT CAH CBA 125.386 1.50 +D88 NAT CAH HAH 116.862 1.50 +D88 CBA CAH HAH 117.752 1.50 +D88 CL2 CAI CAY 120.722 1.50 +D88 CL2 CAI CAZ 119.107 1.50 +D88 CAY CAI CAZ 120.172 1.50 +D88 CAX CAJ CBB 120.264 2.14 +D88 CAX CAJ HAJ 119.736 1.50 +D88 CBB CAJ HAJ 120.000 1.50 +D88 CBD CAK CBF 120.379 1.50 +D88 CBD CAK HAK 120.062 1.50 +D88 CBF CAK HAK 119.558 1.50 +D88 CBC CAL CBG 120.751 1.50 +D88 CBC CAL HAL 119.407 1.50 +D88 CBG CAL HAL 119.842 1.50 +D88 CAC CAM CAN 112.150 2.10 +D88 CAC CAM HAM1 109.251 1.50 +D88 CAC CAM HAM2 109.251 1.50 +D88 CAN CAM HAM1 109.014 1.50 +D88 CAN CAM HAM2 109.014 1.50 +D88 HAM1 CAM HAM2 107.727 1.50 +D88 CAM CAN OAW 106.865 1.50 +D88 CAM CAN HAN1 110.512 1.50 +D88 CAM CAN HAN2 110.512 1.50 +D88 OAW CAN HAN1 109.949 1.50 +D88 OAW CAN HAN2 109.949 1.50 +D88 HAN1 CAN HAN2 108.429 1.50 +D88 NBI CAO HAO1 109.514 1.50 +D88 NBI CAO HAO2 109.514 1.50 +D88 NBI CAO HAO3 109.514 1.50 +D88 HAO1 CAO HAO2 109.444 1.72 +D88 HAO1 CAO HAO3 109.444 1.72 +D88 HAO2 CAO HAO3 109.444 1.72 +D88 CAR CAP NBH 110.921 1.50 +D88 CAR CAP HAP1 109.518 1.50 +D88 CAR CAP HAP2 109.518 1.50 +D88 NBH CAP HAP1 109.441 1.50 +D88 NBH CAP HAP2 109.441 1.50 +D88 HAP1 CAP HAP2 108.210 1.50 +D88 CAS CAQ NBH 110.921 1.50 +D88 CAS CAQ HAQ1 109.518 1.50 +D88 CAS CAQ HAQ2 109.518 1.50 +D88 NBH CAQ HAQ1 109.441 1.50 +D88 NBH CAQ HAQ2 109.441 1.50 +D88 HAQ1 CAQ HAQ2 108.210 1.50 +D88 CAP CAR NBI 110.944 1.50 +D88 CAP CAR HAR1 109.518 1.50 +D88 CAP CAR HAR2 109.518 1.50 +D88 NBI CAR HAR1 109.438 1.50 +D88 NBI CAR HAR2 109.438 1.50 +D88 HAR1 CAR HAR2 108.210 1.50 +D88 CAQ CAS NBI 110.944 1.50 +D88 CAQ CAS HAS1 109.518 1.50 +D88 CAQ CAS HAS2 109.518 1.50 +D88 NBI CAS HAS1 109.438 1.50 +D88 NBI CAS HAS2 109.438 1.50 +D88 HAS1 CAS HAS2 108.210 1.50 +D88 CAH NAT CBF 117.191 1.50 +D88 CBB NAU CBE 125.756 3.00 +D88 CBB NAU HAU 117.025 3.00 +D88 CBE NAU HAU 117.219 1.50 +D88 CAA OAV CBC 117.034 1.50 +D88 CAN OAW CBD 117.422 1.50 +D88 O02 CAX CAJ 123.538 1.50 +D88 O02 CAX CAY 117.278 3.00 +D88 CAJ CAX CAY 119.184 1.50 +D88 CL1 CAY CAI 120.405 1.50 +D88 CL1 CAY CAX 118.663 1.50 +D88 CAI CAY CAX 120.932 1.50 +D88 CAI CAZ CBB 119.267 1.50 +D88 CAI CAZ HAZ 120.137 1.50 +D88 CBB CAZ HAZ 120.596 1.50 +D88 CAG CBA CAH 116.091 1.50 +D88 CAG CBA CBE 124.290 1.50 +D88 CAH CBA CBE 119.619 1.50 +D88 CAJ CBB NAU 119.909 3.00 +D88 CAJ CBB CAZ 120.181 3.00 +D88 NAU CBB CAZ 119.909 3.00 +D88 CAL CBC OAV 125.463 1.50 +D88 CAL CBC CBD 120.127 1.50 +D88 OAV CBC CBD 114.410 1.50 +D88 CAK CBD OAW 125.675 1.50 +D88 CAK CBD CBC 120.133 1.50 +D88 OAW CBD CBC 114.193 1.50 +D88 NAU CBE CBA 124.428 1.50 +D88 NAU CBE CBG 119.229 1.50 +D88 CBA CBE CBG 116.343 1.50 +D88 CAK CBF NAT 116.851 1.50 +D88 CAK CBF CBG 119.740 1.50 +D88 NAT CBF CBG 123.409 1.50 +D88 CAL CBG CBE 123.077 2.12 +D88 CAL CBG CBF 118.870 1.50 +D88 CBE CBG CBF 118.053 1.50 +D88 CAC NBH CAP 110.538 1.97 +D88 CAC NBH CAQ 110.538 1.97 +D88 CAP NBH CAQ 108.598 1.50 +D88 CAO NBI CAR 110.681 1.50 +D88 CAO NBI CAS 110.681 1.50 +D88 CAR NBI CAS 109.327 1.83 +D88 O02 C01 H011 109.437 1.50 +D88 O02 C01 H012 109.437 1.50 +D88 O02 C01 H013 109.437 1.50 +D88 H011 C01 H012 109.501 1.55 +D88 H011 C01 H013 109.501 1.55 +D88 H012 C01 H013 109.501 1.55 loop_ _chem_comp_tor.comp_id @@ -301,42 +372,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -D88 sp3_sp3_38 HAA1 CAA OAV CBC -60.000 10.0 3 -D88 const_38 CBF CAK CBD OAW 180.000 10.0 2 -D88 const_62 CBD CAK CBF NAT 180.000 10.0 2 -D88 const_46 CBG CAL CBC OAV 180.000 10.0 2 -D88 const_50 CBC CAL CBG CBE 180.000 10.0 2 -D88 sp3_sp3_60 CAC CAM CAN OAW 180.000 10.0 3 -D88 sp3_sp3_69 CAM CAN OAW CBD 180.000 10.0 3 -D88 sp3_sp3_73 HAO1 CAO NBI CAR -60.000 10.0 3 -D88 sp3_sp3_1 NBH CAP CAR NBI 60.000 10.0 3 -D88 sp3_sp3_79 CAR CAP NBH CAC -60.000 10.0 3 -D88 sp3_sp3_22 NBH CAQ CAS NBI -60.000 10.0 3 -D88 sp3_sp3_32 CAS CAQ NBH CAC 180.000 10.0 3 -D88 sp3_sp3_11 CAP CAR NBI CAO 60.000 10.0 3 -D88 sp3_sp3_17 CAQ CAS NBI CAO 180.000 10.0 3 -D88 const_sp2_sp2_4 CAK CBF NAT CAH 180.000 5.0 2 -D88 sp2_sp2_1 CAJ CAX O02 C01 180.000 5.0 2 -D88 sp3_sp3_42 H011 C01 O02 CAX -60.000 10.0 3 -D88 sp2_sp2_3 CAJ CBB NAU CBE 180.000 5.0 2 -D88 sp2_sp2_7 CBA CBE NAU CBB 180.000 5.0 2 -D88 sp2_sp2_11 CAL CBC OAV CAA 180.000 5.0 2 -D88 sp2_sp2_13 CAK CBD OAW CAN 180.000 5.0 2 -D88 const_24 O02 CAX CAY CL1 0.000 10.0 2 -D88 const_34 CAI CAZ CBB NAU 180.000 10.0 2 -D88 const_16 CAG CBA CBE NAU 0.000 10.0 2 -D88 const_44 OAV CBC CBD OAW 0.000 10.0 2 -D88 sp3_sp3_45 NBH CAC CAM CAN 180.000 10.0 3 -D88 sp3_sp3_55 CAM CAC NBH CAP -60.000 10.0 3 -D88 const_12 NAU CBE CBG CAL 0.000 10.0 2 -D88 const_sp2_sp2_5 CAK CBF CBG CAL 0.000 5.0 2 -D88 other_tor_1 NAD CAG CBA CAH 90.000 10.0 1 -D88 const_sp2_sp2_1 CBA CAH NAT CBF 0.000 5.0 2 -D88 const_54 NAT CAH CBA CAG 180.000 10.0 2 -D88 const_20 CL2 CAI CAY CL1 0.000 10.0 2 -D88 const_59 CL2 CAI CAZ CBB 180.000 10.0 2 -D88 const_26 CBB CAJ CAX O02 180.000 10.0 2 -D88 const_30 CAX CAJ CBB NAU 180.000 10.0 2 +D88 sp2_sp3_1 HAA1 CAA OAV CBC -60.000 20.0 3 +D88 const_0 CBF CAK CBD OAW 180.000 0.0 1 +D88 const_1 CBD CAK CBF NAT 180.000 0.0 1 +D88 const_2 CBG CAL CBC OAV 180.000 0.0 1 +D88 const_3 CBC CAL CBG CBE 180.000 0.0 1 +D88 sp3_sp3_1 CAC CAM CAN OAW 180.000 10.0 3 +D88 sp2_sp3_2 CAM CAN OAW CBD 180.000 20.0 3 +D88 sp3_sp3_2 HAO1 CAO NBI CAR -60.000 10.0 3 +D88 sp3_sp3_3 NBH CAP CAR NBI 60.000 10.0 3 +D88 sp3_sp3_4 CAR CAP NBH CAC -60.000 10.0 3 +D88 sp3_sp3_5 NBH CAQ CAS NBI -60.000 10.0 3 +D88 sp3_sp3_6 CAS CAQ NBH CAC 180.000 10.0 3 +D88 sp3_sp3_7 CAP CAR NBI CAO 60.000 10.0 3 +D88 sp3_sp3_8 CAQ CAS NBI CAO 180.000 10.0 3 +D88 const_4 CAK CBF NAT CAH 180.000 0.0 1 +D88 sp2_sp2_1 CAJ CAX O02 C01 180.000 5.0 2 +D88 sp2_sp3_3 H011 C01 O02 CAX -60.000 20.0 3 +D88 sp2_sp2_2 CAJ CBB NAU CBE 180.000 5.0 2 +D88 sp2_sp2_3 CBA CBE NAU CBB 180.000 5.0 2 +D88 sp2_sp2_4 CAL CBC OAV CAA 180.000 5.0 2 +D88 sp2_sp2_5 CAK CBD OAW CAN 180.000 5.0 2 +D88 const_5 O02 CAX CAY CL1 0.000 0.0 1 +D88 const_6 CAI CAZ CBB NAU 180.000 0.0 1 +D88 const_7 CAG CBA CBE NAU 0.000 0.0 1 +D88 const_8 OAV CBC CBD OAW 0.000 0.0 1 +D88 sp3_sp3_9 NBH CAC CAM CAN 180.000 10.0 3 +D88 sp3_sp3_10 CAM CAC NBH CAP -60.000 10.0 3 +D88 const_9 NAU CBE CBG CAL 0.000 0.0 1 +D88 const_10 CAK CBF CBG CAL 0.000 0.0 1 +D88 const_11 CBA CAH NAT CBF 0.000 0.0 1 +D88 const_12 NAT CAH CBA CAG 180.000 0.0 1 +D88 const_13 CL2 CAI CAY CL1 0.000 0.0 1 +D88 const_14 CL2 CAI CAZ CBB 180.000 0.0 1 +D88 const_15 CBB CAJ CAX O02 180.000 0.0 1 +D88 const_16 CAX CAJ CBB NAU 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -354,39 +424,75 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -D88 plan-1 CAG 0.020 -D88 plan-1 CAH 0.020 D88 plan-1 CAK 0.020 D88 plan-1 CAL 0.020 -D88 plan-1 CBA 0.020 D88 plan-1 CBC 0.020 D88 plan-1 CBD 0.020 D88 plan-1 CBE 0.020 D88 plan-1 CBF 0.020 D88 plan-1 CBG 0.020 -D88 plan-1 HAH 0.020 D88 plan-1 HAK 0.020 D88 plan-1 HAL 0.020 D88 plan-1 NAT 0.020 -D88 plan-1 NAU 0.020 D88 plan-1 OAV 0.020 D88 plan-1 OAW 0.020 -D88 plan-2 CAI 0.020 -D88 plan-2 CAJ 0.020 -D88 plan-2 CAX 0.020 -D88 plan-2 CAY 0.020 -D88 plan-2 CAZ 0.020 -D88 plan-2 CBB 0.020 -D88 plan-2 CL1 0.020 -D88 plan-2 CL2 0.020 -D88 plan-2 HAJ 0.020 -D88 plan-2 HAZ 0.020 +D88 plan-2 CAG 0.020 +D88 plan-2 CAH 0.020 +D88 plan-2 CAK 0.020 +D88 plan-2 CAL 0.020 +D88 plan-2 CBA 0.020 +D88 plan-2 CBE 0.020 +D88 plan-2 CBF 0.020 +D88 plan-2 CBG 0.020 +D88 plan-2 HAH 0.020 +D88 plan-2 NAT 0.020 D88 plan-2 NAU 0.020 -D88 plan-2 O02 0.020 +D88 plan-3 CAI 0.020 +D88 plan-3 CAJ 0.020 +D88 plan-3 CAX 0.020 +D88 plan-3 CAY 0.020 +D88 plan-3 CAZ 0.020 D88 plan-3 CBB 0.020 -D88 plan-3 CBE 0.020 -D88 plan-3 HAU 0.020 +D88 plan-3 CL1 0.020 +D88 plan-3 CL2 0.020 +D88 plan-3 HAJ 0.020 +D88 plan-3 HAZ 0.020 D88 plan-3 NAU 0.020 +D88 plan-3 O02 0.020 +D88 plan-4 CBB 0.020 +D88 plan-4 CBE 0.020 +D88 plan-4 HAU 0.020 +D88 plan-4 NAU 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +D88 ring-1 CAK YES +D88 ring-1 CAL YES +D88 ring-1 CBC YES +D88 ring-1 CBD YES +D88 ring-1 CBF YES +D88 ring-1 CBG YES +D88 ring-2 CAP NO +D88 ring-2 CAQ NO +D88 ring-2 CAR NO +D88 ring-2 CAS NO +D88 ring-2 NBH NO +D88 ring-2 NBI NO +D88 ring-3 CAH YES +D88 ring-3 NAT YES +D88 ring-3 CBA YES +D88 ring-3 CBE YES +D88 ring-3 CBF YES +D88 ring-3 CBG YES +D88 ring-4 CAI YES +D88 ring-4 CAJ YES +D88 ring-4 CAX YES +D88 ring-4 CAY YES +D88 ring-4 CAZ YES +D88 ring-4 CBB YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -394,20 +500,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -D88 SMILES ACDLabs 12.01 Clc1cc(cc(OC)c1Cl)Nc4c(C#N)cnc3cc(OCCCN2CCN(CC2)C)c(OC)cc34 -D88 InChI InChI 1.03 InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-23-14-21-19(13-22(23)34-2)26(17(15-29)16-30-21)31-18-11-20(27)25(28)24(12-18)35-3/h11-14,16H,4-10H2,1-3H3,(H,30,31) -D88 InChIKey InChI 1.03 PQVSLWANEOVWPO-UHFFFAOYSA-N -D88 SMILES_CANONICAL CACTVS 3.385 COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)cc(Cl)c1Cl -D88 SMILES CACTVS 3.385 COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)cc(Cl)c1Cl -D88 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 CN1CCN(CC1)CCCOc2cc3c(cc2OC)c(c(cn3)C#N)Nc4cc(c(c(c4)Cl)Cl)OC -D88 SMILES "OpenEye OEToolkits" 1.9.2 CN1CCN(CC1)CCCOc2cc3c(cc2OC)c(c(cn3)C#N)Nc4cc(c(c(c4)Cl)Cl)OC +D88 SMILES ACDLabs 12.01 "Clc1cc(cc(OC)c1Cl)Nc4c(C#N)cnc3cc(OCCCN2CCN(CC2)C)c(OC)cc34" +D88 InChI InChI 1.03 "InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-23-14-21-19(13-22(23)34-2)26(17(15-29)16-30-21)31-18-11-20(27)25(28)24(12-18)35-3/h11-14,16H,4-10H2,1-3H3,(H,30,31)" +D88 InChIKey InChI 1.03 PQVSLWANEOVWPO-UHFFFAOYSA-N +D88 SMILES_CANONICAL CACTVS 3.385 "COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)cc(Cl)c1Cl" +D88 SMILES CACTVS 3.385 "COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)cc(Cl)c1Cl" +D88 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN1CCN(CC1)CCCOc2cc3c(cc2OC)c(c(cn3)C#N)Nc4cc(c(c(c4)Cl)Cl)OC" +D88 SMILES "OpenEye OEToolkits" 1.9.2 "CN1CCN(CC1)CCCOc2cc3c(cc2OC)c(c(cn3)C#N)Nc4cc(c(c(c4)Cl)Cl)OC" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -D88 acedrg 243 "dictionary generator" -D88 acedrg_database 11 "data source" -D88 rdkit 2017.03.2 "Chemoinformatics tool" -D88 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +D88 acedrg 326 "dictionary generator" +D88 acedrg_database 12 "data source" +D88 rdkit 2023.03.3 "Chemoinformatics tool" +D88 servalcat 0.4.120 'optimization tool' diff --git a/d/D8B.cif b/d/D8B.cif index 04df8bd6a..4b71834d0 100644 --- a/d/D8B.cif +++ b/d/D8B.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,90 +7,127 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -D8B D8B 2-[2-(3-methoxyphenyl)ethynyl]-6-methyl-pyridine NON-POLYMER 30 17 . -# +D8B D8B "2-[2-(3-methoxyphenyl)ethynyl]-6-methyl-pyridine" NON-POLYMER 30 17 . + data_comp_D8B -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -D8B C1 C CR16 0 -24.265 -8.536 41.452 -D8B N1 N NRD6 0 -25.032 -6.725 40.078 -D8B C11 C CR16 0 -22.652 -4.059 46.344 -D8B C12 C CR16 0 -22.843 -2.701 46.155 -D8B C13 C CR6 0 -23.369 -2.234 44.954 -D8B C14 C CR16 0 -23.698 -3.134 43.945 -D8B C15 C CH3 0 -24.086 -0.253 43.746 -D8B C2 C CR6 0 -24.497 -7.183 41.234 -D8B C3 C CR6 0 -25.350 -7.606 39.111 -D8B C4 C CR16 0 -25.142 -8.968 39.272 -D8B C5 C CR16 0 -24.593 -9.435 40.457 -D8B C6 C CH3 0 -25.941 -7.043 37.850 -D8B C7 C CSP 0 -24.172 -6.211 42.240 -D8B C8 C CSP 0 -23.849 -5.430 43.088 -D8B C9 C CR6 0 -23.505 -4.508 44.135 -D8B C10 C CR16 0 -22.978 -4.964 45.344 -D8B O1 O O2 0 -23.506 -0.868 44.895 -D8B H1 H H 0 -23.890 -8.835 42.267 -D8B H2 H H 0 -22.296 -4.370 47.160 -D8B H3 H H 0 -22.619 -2.094 46.839 -D8B H4 H H 0 -24.053 -2.824 43.132 -D8B H5 H H 0 -24.983 -0.599 43.610 -D8B H6 H H 0 -23.542 -0.447 42.965 -D8B H7 H H 0 -24.127 0.708 43.880 -D8B H8 H H 0 -25.372 -9.567 38.580 -D8B H9 H H 0 -24.445 -10.359 40.581 -D8B H10 H H 0 -25.382 -7.285 37.094 -D8B H11 H H 0 -25.993 -6.075 37.913 -D8B H12 H H 0 -26.832 -7.405 37.720 -D8B H13 H H 0 -22.845 -5.886 45.482 +D8B C1 C1 C CR16 0 -24.271 -8.586 41.429 +D8B N1 N1 N N20 0 -24.982 -6.710 40.102 +D8B C11 C2 C CR16 0 -22.660 -4.010 46.323 +D8B C12 C3 C CR16 0 -22.879 -2.665 46.099 +D8B C13 C4 C CR6 0 -23.418 -2.238 44.894 +D8B C14 C5 C CR16 0 -23.735 -3.178 43.918 +D8B C15 C6 C CH3 0 -24.092 -0.181 43.736 +D8B C2 C7 C CR6 0 -24.468 -7.223 41.240 +D8B C3 C8 C CR6 0 -25.316 -7.561 39.113 +D8B C4 C9 C CR16 0 -25.141 -8.931 39.239 +D8B C5 C10 C CR16 0 -24.616 -9.449 40.406 +D8B C6 C11 C CH3 0 -25.882 -6.955 37.863 +D8B C7 C12 C CSP 0 -24.127 -6.280 42.271 +D8B C8 C13 C CSP 0 -23.846 -5.491 43.125 +D8B C9 C14 C CR6 0 -23.514 -4.537 44.143 +D8B C10 C15 C CR16 0 -22.973 -4.947 45.355 +D8B O1 O1 O O 0 -23.556 -0.867 44.873 +D8B H1 H1 H H 0 -23.909 -8.913 42.237 +D8B H2 H2 H H 0 -22.294 -4.290 47.143 +D8B H3 H3 H H 0 -22.661 -2.034 46.768 +D8B H4 H4 H H 0 -24.102 -2.901 43.095 +D8B H5 H5 H H 0 -23.535 -0.356 42.960 +D8B H6 H6 H H 0 -24.108 0.774 43.914 +D8B H7 H7 H H 0 -24.995 -0.493 43.565 +D8B H8 H8 H H 0 -25.381 -9.495 38.538 +D8B H9 H9 H H 0 -24.492 -10.390 40.505 +D8B H10 H10 H H 0 -26.303 -6.107 38.072 +D8B H11 H11 H H 0 -26.544 -7.550 37.480 +D8B H12 H12 H H 0 -25.170 -6.810 37.221 +D8B H13 H13 H H 0 -22.820 -5.864 45.517 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +D8B C1 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +D8B N1 N[6a](C[6a]C[6a]C)2{1|C<3>,2|H<1>} +D8B C11 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|O<2>} +D8B C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +D8B C13 C[6a](C[6a]C[6a]H)2(OC){1|C<2>,1|C<3>,1|H<1>} +D8B C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +D8B C15 C(OC[6a])(H)3 +D8B C2 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC){1|C<3>,1|C<4>,1|H<1>} +D8B C3 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CH3){1|C<2>,1|C<3>,1|H<1>} +D8B C4 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +D8B C5 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<4>,1|N<2>} +D8B C6 C(C[6a]C[6a]N[6a])(H)3 +D8B C7 C(C[6a]C[6a]N[6a])(CC[6a]) +D8B C8 C(C[6a]C[6a]2)(CC[6a]) +D8B C9 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|H<1>,1|O<2>} +D8B C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +D8B O1 O(C[6a]C[6a]2)(CH3) +D8B H1 H(C[6a]C[6a]2) +D8B H2 H(C[6a]C[6a]2) +D8B H3 H(C[6a]C[6a]2) +D8B H4 H(C[6a]C[6a]2) +D8B H5 H(CHHO) +D8B H6 H(CHHO) +D8B H7 H(CHHO) +D8B H8 H(C[6a]C[6a]2) +D8B H9 H(C[6a]C[6a]2) +D8B H10 H(CC[6a]HH) +D8B H11 H(CC[6a]HH) +D8B H12 H(CC[6a]HH) +D8B H13 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -D8B C3 C6 SINGLE n 1.500 0.0105 1.500 0.0105 -D8B C3 C4 DOUBLE y 1.384 0.0100 1.384 0.0100 -D8B N1 C3 SINGLE y 1.341 0.0107 1.341 0.0107 -D8B C4 C5 SINGLE y 1.381 0.0123 1.381 0.0123 -D8B N1 C2 DOUBLE y 1.350 0.0100 1.350 0.0100 -D8B C1 C5 DOUBLE y 1.377 0.0105 1.377 0.0105 -D8B C1 C2 SINGLE y 1.387 0.0100 1.387 0.0100 -D8B C2 C7 SINGLE n 1.436 0.0100 1.436 0.0100 -D8B C7 C8 TRIPLE n 1.197 0.0100 1.197 0.0100 -D8B C8 C9 SINGLE n 1.437 0.0100 1.437 0.0100 -D8B C15 O1 SINGLE n 1.424 0.0117 1.424 0.0117 -D8B C14 C9 DOUBLE y 1.397 0.0100 1.397 0.0100 -D8B C9 C10 SINGLE y 1.394 0.0102 1.394 0.0102 -D8B C13 C14 SINGLE y 1.384 0.0100 1.384 0.0100 -D8B C11 C10 DOUBLE y 1.385 0.0100 1.385 0.0100 -D8B C13 O1 SINGLE n 1.369 0.0100 1.369 0.0100 -D8B C12 C13 DOUBLE y 1.386 0.0109 1.386 0.0109 -D8B C11 C12 SINGLE y 1.381 0.0100 1.381 0.0100 -D8B C1 H1 SINGLE n 1.082 0.0130 0.946 0.0200 -D8B C11 H2 SINGLE n 1.082 0.0130 0.943 0.0103 -D8B C12 H3 SINGLE n 1.082 0.0130 0.942 0.0163 -D8B C14 H4 SINGLE n 1.082 0.0130 0.940 0.0117 -D8B C15 H5 SINGLE n 1.089 0.0100 0.971 0.0157 -D8B C15 H6 SINGLE n 1.089 0.0100 0.971 0.0157 -D8B C15 H7 SINGLE n 1.089 0.0100 0.971 0.0157 -D8B C4 H8 SINGLE n 1.082 0.0130 0.944 0.0193 -D8B C5 H9 SINGLE n 1.082 0.0130 0.944 0.0165 -D8B C6 H10 SINGLE n 1.089 0.0100 0.971 0.0138 -D8B C6 H11 SINGLE n 1.089 0.0100 0.971 0.0138 -D8B C6 H12 SINGLE n 1.089 0.0100 0.971 0.0138 -D8B C10 H13 SINGLE n 1.082 0.0130 0.941 0.0168 +D8B C3 C6 SINGLE n 1.499 0.0100 1.499 0.0100 +D8B C3 C4 DOUBLE y 1.385 0.0112 1.385 0.0112 +D8B N1 C3 SINGLE y 1.345 0.0108 1.345 0.0108 +D8B C4 C5 SINGLE y 1.381 0.0125 1.381 0.0125 +D8B N1 C2 DOUBLE y 1.350 0.0100 1.350 0.0100 +D8B C1 C5 DOUBLE y 1.383 0.0100 1.383 0.0100 +D8B C1 C2 SINGLE y 1.391 0.0117 1.391 0.0117 +D8B C2 C7 SINGLE n 1.439 0.0100 1.439 0.0100 +D8B C7 C8 TRIPLE n 1.196 0.0100 1.196 0.0100 +D8B C8 C9 SINGLE n 1.434 0.0100 1.434 0.0100 +D8B C15 O1 SINGLE n 1.424 0.0142 1.424 0.0142 +D8B C14 C9 DOUBLE y 1.396 0.0145 1.396 0.0145 +D8B C9 C10 SINGLE y 1.393 0.0177 1.393 0.0177 +D8B C13 C14 SINGLE y 1.384 0.0109 1.384 0.0109 +D8B C11 C10 DOUBLE y 1.385 0.0116 1.385 0.0116 +D8B C13 O1 SINGLE n 1.367 0.0114 1.367 0.0114 +D8B C12 C13 DOUBLE y 1.384 0.0159 1.384 0.0159 +D8B C11 C12 SINGLE y 1.381 0.0100 1.381 0.0100 +D8B C1 H1 SINGLE n 1.085 0.0150 0.943 0.0188 +D8B C11 H2 SINGLE n 1.085 0.0150 0.941 0.0161 +D8B C12 H3 SINGLE n 1.085 0.0150 0.945 0.0200 +D8B C14 H4 SINGLE n 1.085 0.0150 0.944 0.0200 +D8B C15 H5 SINGLE n 1.092 0.0100 0.971 0.0159 +D8B C15 H6 SINGLE n 1.092 0.0100 0.971 0.0159 +D8B C15 H7 SINGLE n 1.092 0.0100 0.971 0.0159 +D8B C4 H8 SINGLE n 1.085 0.0150 0.931 0.0200 +D8B C5 H9 SINGLE n 1.085 0.0150 0.954 0.0200 +D8B C6 H10 SINGLE n 1.092 0.0100 0.969 0.0191 +D8B C6 H11 SINGLE n 1.092 0.0100 0.969 0.0191 +D8B C6 H12 SINGLE n 1.092 0.0100 0.969 0.0191 +D8B C10 H13 SINGLE n 1.085 0.0150 0.943 0.0163 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -99,55 +135,56 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -D8B C5 C1 C2 118.913 1.50 -D8B C5 C1 H1 120.563 1.50 -D8B C2 C1 H1 120.524 1.50 -D8B C3 N1 C2 118.718 1.50 -D8B C10 C11 C12 120.556 1.50 -D8B C10 C11 H2 119.861 1.50 -D8B C12 C11 H2 119.583 1.50 -D8B C13 C12 C11 119.400 1.50 -D8B C13 C12 H3 120.265 1.50 -D8B C11 C12 H3 120.334 1.50 -D8B C14 C13 O1 119.955 3.00 -D8B C14 C13 C12 120.211 1.50 -D8B O1 C13 C12 119.834 3.00 -D8B C9 C14 C13 120.053 1.50 -D8B C9 C14 H4 120.102 1.50 -D8B C13 C14 H4 119.845 1.50 -D8B O1 C15 H5 109.428 1.50 -D8B O1 C15 H6 109.428 1.50 -D8B O1 C15 H7 109.428 1.50 -D8B H5 C15 H6 109.509 1.50 -D8B H5 C15 H7 109.509 1.50 -D8B H6 C15 H7 109.509 1.50 -D8B N1 C2 C1 121.973 1.50 -D8B N1 C2 C7 117.306 1.50 -D8B C1 C2 C7 120.722 1.50 -D8B C6 C3 C4 121.805 1.50 -D8B C6 C3 N1 116.533 1.50 -D8B C4 C3 N1 121.662 1.50 -D8B C3 C4 C5 119.447 1.50 -D8B C3 C4 H8 120.013 1.50 -D8B C5 C4 H8 120.540 1.50 -D8B C4 C5 C1 119.287 1.50 -D8B C4 C5 H9 120.356 1.50 -D8B C1 C5 H9 120.356 1.50 -D8B C3 C6 H10 109.592 1.50 -D8B C3 C6 H11 109.592 1.50 -D8B C3 C6 H12 109.592 1.50 -D8B H10 C6 H11 109.339 1.66 -D8B H10 C6 H12 109.339 1.66 -D8B H11 C6 H12 109.339 1.66 -D8B C2 C7 C8 177.197 1.64 -D8B C7 C8 C9 177.778 1.75 -D8B C8 C9 C14 119.786 1.50 -D8B C8 C9 C10 120.727 1.50 -D8B C14 C9 C10 119.487 1.50 -D8B C9 C10 C11 120.292 1.50 -D8B C9 C10 H13 119.883 1.50 -D8B C11 C10 H13 119.825 1.50 -D8B C15 O1 C13 117.529 1.50 +D8B C5 C1 C2 118.736 1.50 +D8B C5 C1 H1 120.699 1.50 +D8B C2 C1 H1 120.565 1.50 +D8B C3 N1 C2 117.994 1.50 +D8B C10 C11 C12 120.626 1.50 +D8B C10 C11 H2 119.827 1.50 +D8B C12 C11 H2 119.547 1.50 +D8B C13 C12 C11 119.455 1.50 +D8B C13 C12 H3 120.212 1.50 +D8B C11 C12 H3 120.333 1.50 +D8B C14 C13 O1 120.273 3.00 +D8B C14 C13 C12 120.065 1.50 +D8B O1 C13 C12 119.662 3.00 +D8B C9 C14 C13 120.368 1.50 +D8B C9 C14 H4 119.982 1.50 +D8B C13 C14 H4 119.650 1.50 +D8B O1 C15 H5 109.437 1.50 +D8B O1 C15 H6 109.437 1.50 +D8B O1 C15 H7 109.437 1.50 +D8B H5 C15 H6 109.501 1.55 +D8B H5 C15 H7 109.501 1.55 +D8B H6 C15 H7 109.501 1.55 +D8B N1 C2 C1 122.967 1.50 +D8B N1 C2 C7 116.377 1.50 +D8B C1 C2 C7 120.655 1.50 +D8B C6 C3 C4 121.500 1.50 +D8B C6 C3 N1 116.884 1.50 +D8B C4 C3 N1 121.616 1.50 +D8B C3 C4 C5 119.466 1.50 +D8B C3 C4 H8 120.005 1.50 +D8B C5 C4 H8 120.528 1.50 +D8B C4 C5 C1 119.220 1.50 +D8B C4 C5 H9 120.390 1.50 +D8B C1 C5 H9 120.390 1.50 +D8B C3 C6 H10 109.559 1.50 +D8B C3 C6 H11 109.559 1.50 +D8B C3 C6 H12 109.559 1.50 +D8B H10 C6 H11 109.327 3.00 +D8B H10 C6 H12 109.327 3.00 +D8B H11 C6 H12 109.327 3.00 +D8B C2 C7 C8 180.000 3.00 +D8B C7 C8 C9 180.000 3.00 +D8B C8 C9 C14 119.798 1.50 +D8B C8 C9 C10 120.868 1.50 +D8B C14 C9 C10 119.334 1.50 +D8B C9 C10 C11 120.153 1.50 +D8B C9 C10 H13 119.944 1.50 +D8B C11 C10 H13 119.903 1.50 +D8B C15 O1 C13 117.513 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -158,70 +195,88 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -D8B const_21 C2 C1 C5 C4 0.000 10.0 2 -D8B const_38 C5 C1 C2 C7 180.000 10.0 2 -D8B other_tor_3 C2 C7 C8 C9 180.000 10.0 1 -D8B other_tor_4 C7 C8 C9 C14 90.000 10.0 1 -D8B const_sp2_sp2_6 C11 C10 C9 C8 180.000 5.0 2 -D8B const_36 C7 C2 N1 C3 180.000 10.0 2 -D8B const_34 C6 C3 N1 C2 180.000 10.0 2 -D8B const_sp2_sp2_1 C9 C10 C11 C12 0.000 5.0 2 -D8B const_41 C10 C11 C12 C13 0.000 10.0 2 -D8B const_18 C11 C12 C13 O1 180.000 10.0 2 -D8B sp2_sp2_1 C14 C13 O1 C15 180.000 5.0 2 -D8B const_15 O1 C13 C14 C9 180.000 10.0 2 -D8B const_10 C13 C14 C9 C8 180.000 10.0 2 -D8B sp3_sp3_2 H5 C15 O1 C13 -60.000 10.0 3 -D8B other_tor_1 C8 C7 C2 N1 90.000 10.0 1 -D8B sp2_sp3_1 C4 C3 C6 H10 150.000 10.0 6 -D8B const_31 C6 C3 C4 C5 180.000 10.0 2 -D8B const_25 C3 C4 C5 C1 0.000 10.0 2 +D8B const_0 C2 C1 C5 C4 0.000 0.0 1 +D8B const_1 C5 C1 C2 C7 180.000 0.0 1 +D8B const_2 C11 C10 C9 C8 180.000 0.0 1 +D8B const_3 C7 C2 N1 C3 180.000 0.0 1 +D8B const_4 C6 C3 N1 C2 180.000 0.0 1 +D8B const_5 C9 C10 C11 C12 0.000 0.0 1 +D8B const_6 C10 C11 C12 C13 0.000 0.0 1 +D8B const_7 C11 C12 C13 O1 180.000 0.0 1 +D8B sp2_sp2_1 C14 C13 O1 C15 180.000 5.0 2 +D8B const_8 O1 C13 C14 C9 180.000 0.0 1 +D8B const_9 C13 C14 C9 C8 180.000 0.0 1 +D8B sp2_sp3_1 H5 C15 O1 C13 -60.000 20.0 3 +D8B sp2_sp3_2 C4 C3 C6 H10 150.000 20.0 6 +D8B const_10 C6 C3 C4 C5 180.000 0.0 1 +D8B const_11 C3 C4 C5 C1 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -D8B plan-1 C1 0.020 -D8B plan-1 C2 0.020 -D8B plan-1 C3 0.020 -D8B plan-1 C4 0.020 -D8B plan-1 C5 0.020 -D8B plan-1 C6 0.020 -D8B plan-1 C7 0.020 -D8B plan-1 H1 0.020 -D8B plan-1 H8 0.020 -D8B plan-1 H9 0.020 -D8B plan-1 N1 0.020 -D8B plan-2 C10 0.020 -D8B plan-2 C11 0.020 -D8B plan-2 C12 0.020 -D8B plan-2 C13 0.020 -D8B plan-2 C14 0.020 -D8B plan-2 C8 0.020 -D8B plan-2 C9 0.020 -D8B plan-2 H13 0.020 -D8B plan-2 H2 0.020 -D8B plan-2 H3 0.020 -D8B plan-2 H4 0.020 -D8B plan-2 O1 0.020 +D8B plan-1 C1 0.020 +D8B plan-1 C2 0.020 +D8B plan-1 C3 0.020 +D8B plan-1 C4 0.020 +D8B plan-1 C5 0.020 +D8B plan-1 C6 0.020 +D8B plan-1 C7 0.020 +D8B plan-1 H1 0.020 +D8B plan-1 H8 0.020 +D8B plan-1 H9 0.020 +D8B plan-1 N1 0.020 +D8B plan-2 C10 0.020 +D8B plan-2 C11 0.020 +D8B plan-2 C12 0.020 +D8B plan-2 C13 0.020 +D8B plan-2 C14 0.020 +D8B plan-2 C8 0.020 +D8B plan-2 C9 0.020 +D8B plan-2 H13 0.020 +D8B plan-2 H2 0.020 +D8B plan-2 H3 0.020 +D8B plan-2 H4 0.020 +D8B plan-2 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +D8B ring-1 C1 YES +D8B ring-1 N1 YES +D8B ring-1 C2 YES +D8B ring-1 C3 YES +D8B ring-1 C4 YES +D8B ring-1 C5 YES +D8B ring-2 C11 YES +D8B ring-2 C12 YES +D8B ring-2 C13 YES +D8B ring-2 C14 YES +D8B ring-2 C9 YES +D8B ring-2 C10 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -D8B InChI InChI 1.03 InChI=1S/C15H13NO/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-2/h3-8,11H,1-2H3 -D8B InChIKey InChI 1.03 STDHINPODVHROK-UHFFFAOYSA-N -D8B SMILES_CANONICAL CACTVS 3.385 COc1cccc(c1)C#Cc2cccc(C)n2 -D8B SMILES CACTVS 3.385 COc1cccc(c1)C#Cc2cccc(C)n2 -D8B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1cccc(n1)C#Cc2cccc(c2)OC -D8B SMILES "OpenEye OEToolkits" 2.0.6 Cc1cccc(n1)C#Cc2cccc(c2)OC +D8B InChI InChI 1.03 "InChI=1S/C15H13NO/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-2/h3-8,11H,1-2H3" +D8B InChIKey InChI 1.03 STDHINPODVHROK-UHFFFAOYSA-N +D8B SMILES_CANONICAL CACTVS 3.385 "COc1cccc(c1)C#Cc2cccc(C)n2" +D8B SMILES CACTVS 3.385 "COc1cccc(c1)C#Cc2cccc(C)n2" +D8B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(n1)C#Cc2cccc(c2)OC" +D8B SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(n1)C#Cc2cccc(c2)OC" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -D8B acedrg 243 "dictionary generator" -D8B acedrg_database 11 "data source" -D8B rdkit 2017.03.2 "Chemoinformatics tool" -D8B refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +D8B acedrg 326 "dictionary generator" +D8B acedrg_database 12 "data source" +D8B rdkit 2023.03.3 "Chemoinformatics tool" +D8B servalcat 0.4.120 'optimization tool' diff --git a/d/D8V.cif b/d/D8V.cif index d184164a1..57d9cfec8 100644 --- a/d/D8V.cif +++ b/d/D8V.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,104 +7,148 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -D8V D8V 4-(2-{[methyl(prop-2-yn-1-yl)amino]methyl}-1,3-thiazol-4-yl)piperidin-4-ol NON-POLYMER 37 18 . -# +D8V D8V "4-(2-{[methyl(prop-2-yn-1-yl)amino]methyl}-1,3-thiazol-4-yl)piperidin-4-ol" NON-POLYMER 37 18 . + data_comp_D8V -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -D8V C4 C CH2 0 -0.448 11.956 9.556 -D8V C5 C CR5 0 0.362 10.794 9.085 -D8V C6 C CR5 0 1.296 8.731 9.036 -D8V N1 N NRD5 0 0.477 9.608 9.714 -D8V C7 C CR15 0 1.829 9.225 7.865 -D8V C8 C CT 0 1.550 7.353 9.579 -D8V N2 N NT1 0 2.859 4.739 9.299 -D8V C9 C CH2 0 1.066 6.281 8.588 -D8V C10 C CH2 0 1.416 4.883 9.063 -D8V C11 C CH2 0 3.349 5.720 10.277 -D8V C12 C CH2 0 3.050 7.143 9.842 -D8V O O OH1 0 0.851 7.202 10.819 -D8V S S S2 0 1.268 10.787 7.677 -D8V N N NT 0 -0.001 12.490 10.856 -D8V C C CH3 0 -1.051 13.309 11.469 -D8V C1 C CH2 0 1.338 13.112 10.843 -D8V C2 C CSP 0 2.382 12.264 11.427 -D8V C3 C CSP 0 3.228 11.576 11.872 -D8V H1 H H 0 -1.382 11.661 9.625 -D8V H2 H H 0 -0.403 12.665 8.880 -D8V H3 H H 0 2.407 8.807 7.250 -D8V H4 H H 0 3.012 3.923 9.619 -D8V H6 H H 0 0.094 6.356 8.482 -D8V H7 H H 0 1.481 6.439 7.713 -D8V H8 H H 0 0.930 4.685 9.902 -D8V H9 H H 0 1.135 4.223 8.381 -D8V H10 H H 0 4.327 5.607 10.383 -D8V H11 H H 0 2.923 5.543 11.153 -D8V H12 H H 0 3.343 7.767 10.540 -D8V H13 H H 0 3.553 7.343 9.025 -D8V H14 H H 0 0.031 7.251 10.682 -D8V H16 H H 0 -0.751 13.627 12.342 -D8V H17 H H 0 -1.861 12.775 11.583 -D8V H18 H H 0 -1.245 14.074 10.893 -D8V H19 H H 0 1.306 13.958 11.339 -D8V H20 H H 0 1.585 13.323 9.917 -D8V H21 H H 0 3.915 11.024 12.227 +D8V C4 C1 C CH2 0 -0.232 12.067 9.485 +D8V C5 C2 C CR5 0 0.512 10.856 9.008 +D8V C6 C3 C CR5 0 1.334 8.755 8.967 +D8V N1 N1 N N20 0 0.599 9.698 9.631 +D8V C7 C4 C CR15 0 1.848 9.210 7.757 +D8V C8 C5 C CT 0 1.521 7.380 9.575 +D8V N2 N2 N N31 0 2.829 4.725 9.246 +D8V C9 C6 C CH2 0 0.963 6.290 8.640 +D8V C10 C7 C CH2 0 1.382 4.870 9.004 +D8V C11 C8 C CH2 0 3.360 5.694 10.223 +D8V C12 C9 C CH2 0 3.012 7.141 9.893 +D8V O O1 O OH1 0 0.774 7.278 10.798 +D8V S S1 S S2 0 1.369 10.818 7.513 +D8V N N3 N N30 0 0.046 12.435 10.915 +D8V C C10 C CH3 0 -1.137 13.001 11.617 +D8V C1 C11 C CH2 0 1.333 13.122 11.181 +D8V C2 C12 C CSP 0 2.473 12.224 11.399 +D8V C3 C13 C CSP 0 3.388 11.506 11.582 +D8V H1 H1 H H 0 -1.200 11.893 9.369 +D8V H2 H2 H H 0 0.003 12.831 8.900 +D8V H3 H3 H H 0 2.380 8.709 7.156 +D8V H4 H4 H H 0 3.267 4.811 8.476 +D8V H6 H6 H H 0 -0.019 6.344 8.651 +D8V H7 H7 H H 0 1.258 6.476 7.722 +D8V H8 H8 H H 0 1.124 4.261 8.268 +D8V H9 H9 H H 0 0.891 4.586 9.815 +D8V H10 H10 H H 0 4.345 5.601 10.255 +D8V H11 H11 H H 0 3.007 5.472 11.121 +D8V H12 H12 H H 0 3.263 7.709 10.656 +D8V H13 H13 H H 0 3.552 7.425 9.123 +D8V H14 H14 H H 0 0.966 7.923 11.317 +D8V H16 H16 H H 0 -1.378 13.857 11.217 +D8V H17 H17 H H 0 -0.933 13.132 12.563 +D8V H18 H18 H H 0 -1.892 12.386 11.543 +D8V H19 H19 H H 0 1.538 13.715 10.427 +D8V H20 H20 H H 0 1.235 13.692 11.974 +D8V H21 H21 H H 0 4.128 10.925 11.731 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +D8V C4 C(C[5a]N[5a]S[5a])(NCC)(H)2 +D8V C5 C[5a](N[5a]C[5a])(S[5a]C[5a])(CHHN){1|C<4>,1|H<1>} +D8V C6 C[5a](C[5a]S[5a]H)(C[6]C[6]2O)(N[5a]C[5a]){3|C<4>,4|H<1>} +D8V N1 N[5a](C[5a]C[5a]C[6])(C[5a]S[5a]C){1|H<1>,1|O<2>,2|C<4>} +D8V C7 C[5a](C[5a]N[5a]C[6])(S[5a]C[5a])(H){1|O<2>,3|C<4>} +D8V C8 C[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2(OH){1|C<3>,1|N<3>,1|S<2>,5|H<1>} +D8V N2 N[6](C[6]C[6]HH)2(H){1|C<4>,4|H<1>} +D8V C9 C[6](C[6]C[5a]C[6]O)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,3|H<1>} +D8V C10 C[6](C[6]C[6]HH)(N[6]C[6]H)(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>} +D8V C11 C[6](C[6]C[6]HH)(N[6]C[6]H)(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>} +D8V C12 C[6](C[6]C[5a]C[6]O)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,3|H<1>} +D8V O O(C[6]C[5a]C[6]2)(H) +D8V S S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<4>} +D8V N N(CC[5a]HH)(CCHH)(CH3) +D8V C C(NCC)(H)3 +D8V C1 C(NCC)(CC)(H)2 +D8V C2 C(CHHN)(CH) +D8V C3 C(CC)(H) +D8V H1 H(CC[5a]HN) +D8V H2 H(CC[5a]HN) +D8V H3 H(C[5a]C[5a]S[5a]) +D8V H4 H(N[6]C[6]2) +D8V H6 H(C[6]C[6]2H) +D8V H7 H(C[6]C[6]2H) +D8V H8 H(C[6]C[6]N[6]H) +D8V H9 H(C[6]C[6]N[6]H) +D8V H10 H(C[6]C[6]N[6]H) +D8V H11 H(C[6]C[6]N[6]H) +D8V H12 H(C[6]C[6]2H) +D8V H13 H(C[6]C[6]2H) +D8V H14 H(OC[6]) +D8V H16 H(CHHN) +D8V H17 H(CHHN) +D8V H18 H(CHHN) +D8V H19 H(CCHN) +D8V H20 H(CCHN) +D8V H21 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -D8V C9 C10 SINGLE n 1.515 0.0100 1.515 0.0100 -D8V C8 C9 SINGLE n 1.534 0.0107 1.534 0.0107 -D8V C7 S SINGLE y 1.695 0.0200 1.695 0.0200 -D8V C5 S SINGLE y 1.695 0.0200 1.695 0.0200 -D8V N2 C10 SINGLE n 1.467 0.0100 1.467 0.0100 -D8V C6 C7 DOUBLE y 1.366 0.0200 1.366 0.0200 -D8V N2 C11 SINGLE n 1.467 0.0100 1.467 0.0100 -D8V C4 C5 SINGLE n 1.492 0.0100 1.492 0.0100 -D8V C5 N1 DOUBLE y 1.332 0.0200 1.332 0.0200 -D8V C4 N SINGLE n 1.471 0.0100 1.471 0.0100 -D8V C6 N1 SINGLE y 1.343 0.0200 1.343 0.0200 -D8V C6 C8 SINGLE n 1.498 0.0100 1.498 0.0100 -D8V C8 C12 SINGLE n 1.534 0.0107 1.534 0.0107 -D8V C8 O SINGLE n 1.429 0.0100 1.429 0.0100 -D8V C1 C2 SINGLE n 1.466 0.0100 1.466 0.0100 -D8V N C1 SINGLE n 1.467 0.0139 1.467 0.0139 -D8V C11 C12 SINGLE n 1.515 0.0100 1.515 0.0100 -D8V C2 C3 TRIPLE n 1.178 0.0107 1.178 0.0107 -D8V N C SINGLE n 1.461 0.0113 1.461 0.0113 -D8V C4 H1 SINGLE n 1.089 0.0100 0.981 0.0105 -D8V C4 H2 SINGLE n 1.089 0.0100 0.981 0.0105 -D8V C7 H3 SINGLE n 1.082 0.0130 0.942 0.0200 -D8V N2 H4 SINGLE n 1.036 0.0160 0.890 0.0200 -D8V C9 H6 SINGLE n 1.089 0.0100 0.981 0.0170 -D8V C9 H7 SINGLE n 1.089 0.0100 0.981 0.0170 -D8V C10 H8 SINGLE n 1.089 0.0100 0.990 0.0100 -D8V C10 H9 SINGLE n 1.089 0.0100 0.990 0.0100 -D8V C11 H10 SINGLE n 1.089 0.0100 0.990 0.0100 -D8V C11 H11 SINGLE n 1.089 0.0100 0.990 0.0100 -D8V C12 H12 SINGLE n 1.089 0.0100 0.981 0.0170 -D8V C12 H13 SINGLE n 1.089 0.0100 0.981 0.0170 -D8V O H14 SINGLE n 0.970 0.0120 0.831 0.0200 -D8V C H16 SINGLE n 1.089 0.0100 0.977 0.0113 -D8V C H17 SINGLE n 1.089 0.0100 0.977 0.0113 -D8V C H18 SINGLE n 1.089 0.0100 0.977 0.0113 -D8V C1 H19 SINGLE n 1.089 0.0100 0.981 0.0131 -D8V C1 H20 SINGLE n 1.089 0.0100 0.981 0.0131 -D8V C3 H21 SINGLE n 1.048 0.0100 0.950 0.0200 +D8V C9 C10 SINGLE n 1.513 0.0142 1.513 0.0142 +D8V C8 C9 SINGLE n 1.532 0.0108 1.532 0.0108 +D8V C7 S SINGLE y 1.707 0.0200 1.707 0.0200 +D8V C5 S SINGLE y 1.733 0.0128 1.733 0.0128 +D8V N2 C10 SINGLE n 1.467 0.0100 1.467 0.0100 +D8V C6 C7 DOUBLE y 1.362 0.0200 1.362 0.0200 +D8V N2 C11 SINGLE n 1.467 0.0100 1.467 0.0100 +D8V C4 C5 SINGLE n 1.498 0.0100 1.498 0.0100 +D8V C5 N1 DOUBLE y 1.313 0.0200 1.313 0.0200 +D8V C4 N SINGLE n 1.468 0.0170 1.468 0.0170 +D8V C6 N1 SINGLE y 1.340 0.0200 1.340 0.0200 +D8V C6 C8 SINGLE n 1.507 0.0100 1.507 0.0100 +D8V C8 C12 SINGLE n 1.532 0.0108 1.532 0.0108 +D8V C8 O SINGLE n 1.433 0.0100 1.433 0.0100 +D8V C1 C2 SINGLE n 1.468 0.0109 1.468 0.0109 +D8V N C1 SINGLE n 1.469 0.0112 1.469 0.0112 +D8V C11 C12 SINGLE n 1.513 0.0142 1.513 0.0142 +D8V C2 C3 TRIPLE n 1.177 0.0139 1.177 0.0139 +D8V N C SINGLE n 1.461 0.0166 1.461 0.0166 +D8V C4 H1 SINGLE n 1.092 0.0100 0.990 0.0100 +D8V C4 H2 SINGLE n 1.092 0.0100 0.990 0.0100 +D8V C7 H3 SINGLE n 1.085 0.0150 0.946 0.0200 +D8V N2 H4 SINGLE n 1.018 0.0520 0.884 0.0200 +D8V C9 H6 SINGLE n 1.092 0.0100 0.983 0.0200 +D8V C9 H7 SINGLE n 1.092 0.0100 0.983 0.0200 +D8V C10 H8 SINGLE n 1.092 0.0100 0.990 0.0100 +D8V C10 H9 SINGLE n 1.092 0.0100 0.990 0.0100 +D8V C11 H10 SINGLE n 1.092 0.0100 0.990 0.0100 +D8V C11 H11 SINGLE n 1.092 0.0100 0.990 0.0100 +D8V C12 H12 SINGLE n 1.092 0.0100 0.983 0.0200 +D8V C12 H13 SINGLE n 1.092 0.0100 0.983 0.0200 +D8V O H14 SINGLE n 0.972 0.0180 0.845 0.0200 +D8V C H16 SINGLE n 1.092 0.0100 0.974 0.0200 +D8V C H17 SINGLE n 1.092 0.0100 0.974 0.0200 +D8V C H18 SINGLE n 1.092 0.0100 0.974 0.0200 +D8V C1 H19 SINGLE n 1.092 0.0100 0.980 0.0127 +D8V C1 H20 SINGLE n 1.092 0.0100 0.980 0.0127 +D8V C3 H21 SINGLE n 1.044 0.0220 0.953 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -113,74 +156,75 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -D8V C5 C4 N 112.622 2.07 -D8V C5 C4 H1 108.233 2.01 -D8V C5 C4 H2 108.233 2.01 -D8V N C4 H1 108.978 1.50 -D8V N C4 H2 108.978 1.50 -D8V H1 C4 H2 107.966 1.50 -D8V S C5 C4 124.918 3.00 -D8V S C5 N1 108.031 3.00 -D8V C4 C5 N1 127.050 3.00 -D8V C7 C6 N1 108.767 2.56 -D8V C7 C6 C8 128.304 3.00 -D8V N1 C6 C8 122.929 3.00 -D8V C5 N1 C6 107.139 1.65 -D8V S C7 C6 108.031 3.00 -D8V S C7 H3 122.828 3.00 -D8V C6 C7 H3 129.141 1.51 -D8V C9 C8 C6 110.451 1.50 -D8V C9 C8 C12 108.836 1.50 -D8V C9 C8 O 109.216 2.28 -D8V C6 C8 C12 110.451 1.50 -D8V C6 C8 O 108.280 1.50 -D8V C12 C8 O 109.216 2.28 -D8V C10 N2 C11 111.207 1.50 -D8V C10 N2 H4 108.409 1.90 -D8V C11 N2 H4 108.409 1.90 -D8V C10 C9 C8 111.124 1.57 -D8V C10 C9 H6 109.398 1.50 -D8V C10 C9 H7 109.398 1.50 -D8V C8 C9 H6 109.005 1.50 -D8V C8 C9 H7 109.005 1.50 -D8V H6 C9 H7 108.019 1.50 -D8V C9 C10 N2 111.116 1.92 -D8V C9 C10 H8 109.572 1.50 -D8V C9 C10 H9 109.572 1.50 -D8V N2 C10 H8 109.046 1.50 -D8V N2 C10 H9 109.046 1.50 -D8V H8 C10 H9 108.210 1.50 -D8V N2 C11 C12 111.116 1.92 -D8V N2 C11 H10 109.046 1.50 -D8V N2 C11 H11 109.046 1.50 -D8V C12 C11 H10 109.572 1.50 -D8V C12 C11 H11 109.572 1.50 -D8V H10 C11 H11 108.210 1.50 -D8V C8 C12 C11 111.124 1.57 -D8V C8 C12 H12 109.005 1.50 -D8V C8 C12 H13 109.005 1.50 -D8V C11 C12 H12 109.398 1.50 -D8V C11 C12 H13 109.398 1.50 -D8V H12 C12 H13 108.019 1.50 -D8V C8 O H14 108.809 1.62 -D8V C7 S C5 108.031 3.00 -D8V C4 N C1 113.360 2.18 -D8V C4 N C 110.248 1.50 -D8V C1 N C 112.615 2.70 -D8V N C H16 109.519 1.50 -D8V N C H17 109.519 1.50 -D8V N C H18 109.519 1.50 -D8V H16 C H17 109.408 1.50 -D8V H16 C H18 109.408 1.50 -D8V H17 C H18 109.408 1.50 -D8V C2 C1 N 113.873 1.50 -D8V C2 C1 H19 109.136 1.50 -D8V C2 C1 H20 109.136 1.50 -D8V N C1 H19 108.777 1.50 -D8V N C1 H20 108.777 1.50 -D8V H19 C1 H20 107.969 1.50 -D8V C1 C2 C3 178.777 1.50 -D8V C2 C3 H21 179.517 1.50 +D8V C5 C4 N 111.777 3.00 +D8V C5 C4 H1 108.887 1.50 +D8V C5 C4 H2 108.887 1.50 +D8V N C4 H1 109.095 1.50 +D8V N C4 H2 109.095 1.50 +D8V H1 C4 H2 108.077 1.50 +D8V S C5 C4 123.183 3.00 +D8V S C5 N1 111.930 1.50 +D8V C4 C5 N1 124.887 3.00 +D8V C7 C6 N1 109.672 3.00 +D8V C7 C6 C8 127.524 3.00 +D8V N1 C6 C8 122.804 3.00 +D8V C5 N1 C6 106.610 3.00 +D8V S C7 C6 108.713 1.50 +D8V S C7 H3 125.230 2.49 +D8V C6 C7 H3 126.057 1.50 +D8V C9 C8 C6 109.887 1.50 +D8V C9 C8 C12 110.634 1.50 +D8V C9 C8 O 108.789 3.00 +D8V C6 C8 C12 109.887 1.50 +D8V C6 C8 O 109.714 1.50 +D8V C12 C8 O 108.789 3.00 +D8V C10 N2 C11 111.183 1.50 +D8V C10 N2 H4 108.616 3.00 +D8V C11 N2 H4 108.616 3.00 +D8V C10 C9 C8 112.237 2.60 +D8V C10 C9 H6 109.382 1.50 +D8V C10 C9 H7 109.382 1.50 +D8V C8 C9 H6 109.017 1.50 +D8V C8 C9 H7 109.017 1.50 +D8V H6 C9 H7 108.004 1.50 +D8V C9 C10 N2 111.218 3.00 +D8V C9 C10 H8 109.566 1.50 +D8V C9 C10 H9 109.566 1.50 +D8V N2 C10 H8 109.208 1.50 +D8V N2 C10 H9 109.208 1.50 +D8V H8 C10 H9 108.333 1.56 +D8V N2 C11 C12 111.218 3.00 +D8V N2 C11 H10 109.208 1.50 +D8V N2 C11 H11 109.208 1.50 +D8V C12 C11 H10 109.566 1.50 +D8V C12 C11 H11 109.566 1.50 +D8V H10 C11 H11 108.333 1.56 +D8V C8 C12 C11 112.237 2.60 +D8V C8 C12 H12 109.017 1.50 +D8V C8 C12 H13 109.017 1.50 +D8V C11 C12 H12 109.382 1.50 +D8V C11 C12 H13 109.382 1.50 +D8V H12 C12 H13 108.004 1.50 +D8V C8 O H14 109.483 1.50 +D8V C7 S C5 103.075 3.00 +D8V C4 N C1 113.096 3.00 +D8V C4 N C 110.184 2.94 +D8V C1 N C 112.451 3.00 +D8V N C H16 109.517 1.50 +D8V N C H17 109.517 1.50 +D8V N C H18 109.517 1.50 +D8V H16 C H17 109.430 1.62 +D8V H16 C H18 109.430 1.62 +D8V H17 C H18 109.430 1.62 +D8V C2 C1 N 114.951 1.50 +D8V C2 C1 H19 109.146 1.50 +D8V C2 C1 H20 109.146 1.50 +D8V N C1 H19 108.367 1.50 +D8V N C1 H20 108.367 1.50 +D8V H19 C1 H20 107.645 1.50 +D8V C1 C2 C3 180.000 3.00 +D8V C2 C3 H21 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -191,25 +235,24 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -D8V sp2_sp3_2 S C5 C4 N -90.000 10.0 6 -D8V sp3_sp3_40 C5 C4 N C1 180.000 10.0 3 -D8V sp3_sp3_67 H16 C N C4 180.000 10.0 3 -D8V sp3_sp3_61 C2 C1 N C4 180.000 10.0 3 -D8V sp3_sp3_58 C3 C2 C1 N 180.000 10.0 3 -D8V other_tor_1 C1 C2 C3 H21 180.000 10.0 1 -D8V const_sp2_sp2_2 C4 C5 S C7 180.000 5.0 2 -D8V const_12 C4 C5 N1 C6 180.000 10.0 2 -D8V const_sp2_sp2_9 C7 C6 N1 C5 0.000 5.0 2 -D8V const_sp2_sp2_5 N1 C6 C7 S 0.000 5.0 2 -D8V sp2_sp3_7 C7 C6 C8 O 150.000 10.0 6 -D8V const_sp2_sp2_3 C6 C7 S C5 0.000 5.0 2 -D8V sp3_sp3_47 C11 C12 C8 O -60.000 10.0 3 -D8V sp3_sp3_55 C9 C8 O H14 180.000 10.0 3 -D8V sp3_sp3_7 O C8 C9 C10 180.000 10.0 3 -D8V sp3_sp3_19 C9 C10 N2 C11 60.000 10.0 3 -D8V sp3_sp3_25 C12 C11 N2 C10 -60.000 10.0 3 -D8V sp3_sp3_10 N2 C10 C9 C8 -60.000 10.0 3 -D8V sp3_sp3_31 N2 C11 C12 C8 60.000 10.0 3 +D8V sp2_sp3_1 S C5 C4 N -90.000 20.0 6 +D8V sp3_sp3_1 C5 C4 N C1 -60.000 10.0 3 +D8V sp3_sp3_2 H16 C N C4 -60.000 10.0 3 +D8V sp3_sp3_3 C2 C1 N C4 180.000 10.0 3 +D8V const_0 C4 C5 S C7 180.000 0.0 1 +D8V const_1 C4 C5 N1 C6 180.000 0.0 1 +D8V const_2 C7 C6 N1 C5 0.000 0.0 1 +D8V const_3 N1 C6 C7 S 0.000 0.0 1 +D8V sp2_sp3_2 C7 C6 C8 O 150.000 20.0 6 +D8V const_4 C6 C7 S C5 0.000 0.0 1 +D8V sp3_sp3_4 C11 C12 C8 O -60.000 10.0 3 +D8V sp3_sp3_5 C9 C8 O H14 180.000 10.0 3 +D8V sp3_sp3_6 O C8 C9 C10 180.000 10.0 3 +D8V sp3_sp3_7 C9 C10 N2 C11 60.000 10.0 3 +D8V sp3_sp3_8 C12 C11 N2 C10 -60.000 10.0 3 +D8V sp3_sp3_9 N2 C10 C9 C8 -60.000 10.0 3 +D8V sp3_sp3_10 N2 C11 C12 C8 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -218,41 +261,61 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -D8V chir_1 C8 O C6 C9 both -D8V chir_2 N C4 C1 C negative -D8V chir_3 N2 C10 C11 H4 both +D8V chir_1 C8 O C6 C9 both +D8V chir_2 N C4 C1 C both +D8V chir_3 N2 C10 C11 H4 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -D8V plan-1 C4 0.020 -D8V plan-1 C5 0.020 -D8V plan-1 C6 0.020 -D8V plan-1 C7 0.020 -D8V plan-1 C8 0.020 -D8V plan-1 H3 0.020 -D8V plan-1 N1 0.020 -D8V plan-1 S 0.020 +D8V plan-1 C4 0.020 +D8V plan-1 C5 0.020 +D8V plan-1 C6 0.020 +D8V plan-1 C7 0.020 +D8V plan-1 C8 0.020 +D8V plan-1 H3 0.020 +D8V plan-1 N1 0.020 +D8V plan-1 S 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +D8V ring-1 C8 NO +D8V ring-1 N2 NO +D8V ring-1 C9 NO +D8V ring-1 C10 NO +D8V ring-1 C11 NO +D8V ring-1 C12 NO +D8V ring-2 C5 YES +D8V ring-2 C6 YES +D8V ring-2 N1 YES +D8V ring-2 C7 YES +D8V ring-2 S YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -D8V SMILES ACDLabs 12.01 C(N(C)CC#C)c2nc(C1(CCNCC1)O)cs2 -D8V InChI InChI 1.03 InChI=1S/C13H19N3OS/c1-3-8-16(2)9-12-15-11(10-18-12)13(17)4-6-14-7-5-13/h1,10,14,17H,4-9H2,2H3 -D8V InChIKey InChI 1.03 NZKQXJFLCYAWDP-UHFFFAOYSA-N -D8V SMILES_CANONICAL CACTVS 3.385 CN(CC#C)Cc1scc(n1)C2(O)CCNCC2 -D8V SMILES CACTVS 3.385 CN(CC#C)Cc1scc(n1)C2(O)CCNCC2 -D8V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CN(CC#C)Cc1nc(cs1)C2(CCNCC2)O -D8V SMILES "OpenEye OEToolkits" 2.0.6 CN(CC#C)Cc1nc(cs1)C2(CCNCC2)O +D8V SMILES ACDLabs 12.01 "C(N(C)CC#C)c2nc(C1(CCNCC1)O)cs2" +D8V InChI InChI 1.03 "InChI=1S/C13H19N3OS/c1-3-8-16(2)9-12-15-11(10-18-12)13(17)4-6-14-7-5-13/h1,10,14,17H,4-9H2,2H3" +D8V InChIKey InChI 1.03 NZKQXJFLCYAWDP-UHFFFAOYSA-N +D8V SMILES_CANONICAL CACTVS 3.385 "CN(CC#C)Cc1scc(n1)C2(O)CCNCC2" +D8V SMILES CACTVS 3.385 "CN(CC#C)Cc1scc(n1)C2(O)CCNCC2" +D8V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(CC#C)Cc1nc(cs1)C2(CCNCC2)O" +D8V SMILES "OpenEye OEToolkits" 2.0.6 "CN(CC#C)Cc1nc(cs1)C2(CCNCC2)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -D8V acedrg 243 "dictionary generator" -D8V acedrg_database 11 "data source" -D8V rdkit 2017.03.2 "Chemoinformatics tool" -D8V refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +D8V acedrg 326 "dictionary generator" +D8V acedrg_database 12 "data source" +D8V rdkit 2023.03.3 "Chemoinformatics tool" +D8V servalcat 0.4.120 'optimization tool' diff --git a/d/DA4.cif b/d/DA4.cif index 241c03097..c408bca5b 100644 --- a/d/DA4.cif +++ b/d/DA4.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,67 +7,93 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DA4 DA4 3-ethynylbenzenesulfonamide NON-POLYMER 19 12 . -# +DA4 DA4 3-ethynylbenzenesulfonamide NON-POLYMER 19 12 . + data_comp_DA4 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DA4 N1 N NT2 0 16.053 1.609 16.643 -DA4 S2 S S3 0 15.380 3.039 16.913 -DA4 O3 O O 0 15.767 3.444 18.232 -DA4 O4 O O 0 13.986 2.910 16.609 -DA4 C5 C CR6 0 16.066 4.208 15.779 -DA4 C6 C CR16 0 15.297 5.279 15.348 -DA4 C7 C CR6 0 15.826 6.211 14.452 -DA4 C8 C CR16 0 17.137 6.049 14.000 -DA4 C9 C CR16 0 17.897 4.976 14.438 -DA4 C10 C CR16 0 17.369 4.051 15.328 -DA4 C11 C CSP 0 15.027 7.324 14.002 -DA4 C12 C CSP 0 14.408 8.257 13.639 -DA4 HN1 H H 0 15.545 0.944 16.877 -DA4 HN1A H H 0 16.881 1.568 16.905 -DA4 H6 H H 0 14.417 5.383 15.655 -DA4 H8 H H 0 17.506 6.670 13.396 -DA4 H9 H H 0 18.782 4.873 14.128 -DA4 H10 H H 0 17.890 3.326 15.621 -DA4 H12 H H 0 13.924 8.985 13.292 +DA4 N1 N1 N N32 0 16.144 1.678 16.939 +DA4 S2 S2 S S3 0 15.321 3.053 16.927 +DA4 O3 O3 O O 0 15.445 3.625 18.227 +DA4 O4 O4 O O 0 14.018 2.750 16.433 +DA4 C5 C5 C CR6 0 16.056 4.188 15.785 +DA4 C6 C6 C CR16 0 15.349 5.328 15.442 +DA4 C7 C7 C CR6 0 15.891 6.247 14.548 +DA4 C8 C8 C CR16 0 17.153 6.004 14.009 +DA4 C9 C9 C CR16 0 17.852 4.864 14.359 +DA4 C10 C10 C CR16 0 17.314 3.948 15.248 +DA4 C11 C11 C CSP 0 15.158 7.435 14.187 +DA4 C12 C12 C CSP 0 14.561 8.403 13.893 +DA4 HN1 HN1 H H 0 16.955 1.759 17.212 +DA4 HN1A HN1A H H 0 16.027 1.203 16.231 +DA4 H6 H6 H H 0 14.492 5.485 15.813 +DA4 H8 H8 H H 0 17.531 6.620 13.403 +DA4 H9 H9 H H 0 18.707 4.707 13.989 +DA4 H10 H10 H H 0 17.794 3.179 15.481 +DA4 H12 H12 H H 0 14.081 9.180 13.657 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DA4 N1 N(SC[6a]OO)(H)2 +DA4 S2 S(C[6a]C[6a]2)(NHH)(O)2 +DA4 O3 O(SC[6a]NO) +DA4 O4 O(SC[6a]NO) +DA4 C5 C[6a](C[6a]C[6a]H)2(SNOO){1|C<2>,1|C<3>,1|H<1>} +DA4 C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +DA4 C7 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|H<1>,1|S<4>} +DA4 C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +DA4 C9 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|S<4>} +DA4 C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +DA4 C11 C(C[6a]C[6a]2)(CH) +DA4 C12 C(CC[6a])(H) +DA4 HN1 H(NHS) +DA4 HN1A H(NHS) +DA4 H6 H(C[6a]C[6a]2) +DA4 H8 H(C[6a]C[6a]2) +DA4 H9 H(C[6a]C[6a]2) +DA4 H10 H(C[6a]C[6a]2) +DA4 H12 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DA4 N1 S2 SINGLE n 1.603 0.0110 1.603 0.0110 -DA4 S2 O3 DOUBLE n 1.433 0.0100 1.433 0.0100 -DA4 S2 O4 DOUBLE n 1.433 0.0100 1.433 0.0100 -DA4 S2 C5 SINGLE n 1.766 0.0100 1.766 0.0100 -DA4 C5 C6 DOUBLE y 1.384 0.0100 1.384 0.0100 -DA4 C5 C10 SINGLE y 1.384 0.0100 1.384 0.0100 -DA4 C6 C7 SINGLE y 1.394 0.0100 1.394 0.0100 -DA4 C7 C8 DOUBLE y 1.394 0.0102 1.394 0.0102 -DA4 C7 C11 SINGLE n 1.442 0.0134 1.442 0.0134 -DA4 C8 C9 SINGLE y 1.382 0.0100 1.382 0.0100 -DA4 C9 C10 DOUBLE y 1.383 0.0100 1.383 0.0100 -DA4 C11 C12 TRIPLE n 1.177 0.0147 1.177 0.0147 -DA4 N1 HN1 SINGLE n 1.036 0.0160 0.869 0.0200 -DA4 N1 HN1A SINGLE n 1.036 0.0160 0.869 0.0200 -DA4 C6 H6 SINGLE n 1.082 0.0130 0.938 0.0102 -DA4 C8 H8 SINGLE n 1.082 0.0130 0.941 0.0168 -DA4 C9 H9 SINGLE n 1.082 0.0130 0.944 0.0165 -DA4 C10 H10 SINGLE n 1.082 0.0130 0.940 0.0163 -DA4 C12 H12 SINGLE n 1.048 0.0100 0.940 0.0200 +DA4 N1 S2 SINGLE n 1.602 0.0108 1.602 0.0108 +DA4 S2 O3 DOUBLE n 1.426 0.0100 1.426 0.0100 +DA4 S2 O4 DOUBLE n 1.426 0.0100 1.426 0.0100 +DA4 S2 C5 SINGLE n 1.767 0.0100 1.767 0.0100 +DA4 C5 C6 DOUBLE y 1.386 0.0100 1.386 0.0100 +DA4 C5 C10 SINGLE y 1.387 0.0100 1.387 0.0100 +DA4 C6 C7 SINGLE y 1.393 0.0116 1.393 0.0116 +DA4 C7 C8 DOUBLE y 1.393 0.0121 1.393 0.0121 +DA4 C7 C11 SINGLE n 1.442 0.0154 1.442 0.0154 +DA4 C8 C9 SINGLE y 1.382 0.0121 1.382 0.0121 +DA4 C9 C10 DOUBLE y 1.384 0.0100 1.384 0.0100 +DA4 C11 C12 TRIPLE n 1.175 0.0200 1.175 0.0200 +DA4 N1 HN1 SINGLE n 1.018 0.0520 0.860 0.0200 +DA4 N1 HN1A SINGLE n 1.018 0.0520 0.860 0.0200 +DA4 C6 H6 SINGLE n 1.085 0.0150 0.947 0.0200 +DA4 C8 H8 SINGLE n 1.085 0.0150 0.943 0.0163 +DA4 C9 H9 SINGLE n 1.085 0.0150 0.944 0.0172 +DA4 C10 H10 SINGLE n 1.085 0.0150 0.937 0.0168 +DA4 C12 H12 SINGLE n 1.044 0.0220 0.943 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -76,35 +101,36 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DA4 S2 N1 HN1 113.070 3.00 -DA4 S2 N1 HN1A 113.070 3.00 -DA4 HN1 N1 HN1A 115.993 3.00 -DA4 N1 S2 O3 107.154 1.50 -DA4 N1 S2 O4 107.154 1.50 -DA4 N1 S2 C5 108.480 1.50 -DA4 O3 S2 O4 118.954 1.50 -DA4 O3 S2 C5 107.472 1.50 -DA4 O4 S2 C5 107.472 1.50 -DA4 S2 C5 C6 119.673 1.50 -DA4 S2 C5 C10 119.853 1.50 -DA4 C6 C5 C10 120.474 1.50 -DA4 C5 C6 C7 120.633 1.50 -DA4 C5 C6 H6 120.014 1.50 -DA4 C7 C6 H6 119.353 1.50 -DA4 C6 C7 C8 119.401 1.50 -DA4 C6 C7 C11 120.226 1.50 -DA4 C8 C7 C11 120.374 1.50 -DA4 C7 C8 C9 120.206 1.50 -DA4 C7 C8 H8 119.926 1.50 -DA4 C9 C8 H8 119.868 1.50 -DA4 C8 C9 C10 120.327 1.50 -DA4 C8 C9 H9 119.892 1.50 -DA4 C10 C9 H9 119.781 1.50 -DA4 C5 C10 C9 118.959 1.50 -DA4 C5 C10 H10 120.530 1.50 -DA4 C9 C10 H10 120.511 1.50 -DA4 C7 C11 C12 178.059 1.50 -DA4 C11 C12 H12 178.126 3.00 +DA4 S2 N1 HN1 113.417 3.00 +DA4 S2 N1 HN1A 113.417 3.00 +DA4 HN1 N1 HN1A 116.246 3.00 +DA4 N1 S2 O3 107.150 1.50 +DA4 N1 S2 O4 107.150 1.50 +DA4 N1 S2 C5 108.409 1.50 +DA4 O3 S2 O4 119.006 1.50 +DA4 O3 S2 C5 107.403 1.50 +DA4 O4 S2 C5 107.403 1.50 +DA4 S2 C5 C6 118.922 1.50 +DA4 S2 C5 C10 119.734 1.50 +DA4 C6 C5 C10 121.344 1.50 +DA4 C5 C6 C7 120.503 1.50 +DA4 C5 C6 H6 119.967 1.50 +DA4 C7 C6 H6 119.530 1.50 +DA4 C6 C7 C8 119.231 1.50 +DA4 C6 C7 C11 120.350 1.67 +DA4 C8 C7 C11 120.419 1.50 +DA4 C7 C8 C9 119.915 1.50 +DA4 C7 C8 H8 120.063 1.50 +DA4 C9 C8 H8 120.022 1.50 +DA4 C8 C9 C10 120.167 1.50 +DA4 C8 C9 H9 119.962 1.50 +DA4 C10 C9 H9 119.870 1.50 +DA4 C5 C10 C9 118.840 1.50 +DA4 C5 C10 H10 120.580 1.50 +DA4 C9 C10 H10 120.580 1.50 +DA4 C7 C11 C12 180.000 3.00 +DA4 C11 C12 H12 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -115,16 +141,15 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DA4 sp3_sp3_2 HN1 N1 S2 O3 -60.000 10.0 3 -DA4 other_tor_3 C7 C11 C12 H12 180.000 10.0 1 -DA4 sp2_sp3_3 C6 C5 S2 N1 30.000 10.0 6 -DA4 const_sp2_sp2_3 S2 C5 C6 C7 180.000 5.0 2 -DA4 const_22 C9 C10 C5 S2 180.000 10.0 2 -DA4 const_sp2_sp2_6 C5 C6 C7 C11 180.000 5.0 2 -DA4 other_tor_1 C12 C11 C7 C6 90.000 10.0 1 -DA4 const_11 C11 C7 C8 C9 180.000 10.0 2 -DA4 const_13 C7 C8 C9 C10 0.000 10.0 2 -DA4 const_17 C5 C10 C9 C8 0.000 10.0 2 +DA4 sp3_sp3_1 HN1 N1 S2 O3 -60.000 10.0 3 +DA4 sp2_sp3_1 C6 C5 S2 N1 30.000 20.0 6 +DA4 const_0 S2 C5 C6 C7 180.000 0.0 1 +DA4 const_1 C9 C10 C5 S2 180.000 0.0 1 +DA4 const_2 C5 C6 C7 C11 180.000 0.0 1 +DA4 const_3 C11 C7 C8 C9 180.000 0.0 1 +DA4 const_4 C7 C8 C9 C10 0.000 0.0 1 +DA4 const_5 C5 C10 C9 C8 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -133,42 +158,57 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -DA4 chir_1 S2 O3 O4 N1 both +DA4 chir_1 S2 O3 O4 N1 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DA4 plan-1 C10 0.020 -DA4 plan-1 C11 0.020 -DA4 plan-1 C5 0.020 -DA4 plan-1 C6 0.020 -DA4 plan-1 C7 0.020 -DA4 plan-1 C8 0.020 -DA4 plan-1 C9 0.020 -DA4 plan-1 H10 0.020 -DA4 plan-1 H6 0.020 -DA4 plan-1 H8 0.020 -DA4 plan-1 H9 0.020 -DA4 plan-1 S2 0.020 +DA4 plan-1 C10 0.020 +DA4 plan-1 C11 0.020 +DA4 plan-1 C5 0.020 +DA4 plan-1 C6 0.020 +DA4 plan-1 C7 0.020 +DA4 plan-1 C8 0.020 +DA4 plan-1 C9 0.020 +DA4 plan-1 H10 0.020 +DA4 plan-1 H6 0.020 +DA4 plan-1 H8 0.020 +DA4 plan-1 H9 0.020 +DA4 plan-1 S2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DA4 ring-1 C5 YES +DA4 ring-1 C6 YES +DA4 ring-1 C7 YES +DA4 ring-1 C8 YES +DA4 ring-1 C9 YES +DA4 ring-1 C10 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -DA4 SMILES_CANONICAL CACTVS 3.352 N[S](=O)(=O)c1cccc(c1)C#C -DA4 SMILES CACTVS 3.352 N[S](=O)(=O)c1cccc(c1)C#C -DA4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 C#Cc1cccc(c1)S(=O)(=O)N -DA4 SMILES "OpenEye OEToolkits" 1.7.0 C#Cc1cccc(c1)S(=O)(=O)N -DA4 InChI InChI 1.03 InChI=1S/C8H7NO2S/c1-2-7-4-3-5-8(6-7)12(9,10)11/h1,3-6H,(H2,9,10,11) -DA4 InChIKey InChI 1.03 WGEWFHNQCHZZMF-UHFFFAOYSA-N +DA4 SMILES_CANONICAL CACTVS 3.352 "N[S](=O)(=O)c1cccc(c1)C#C" +DA4 SMILES CACTVS 3.352 "N[S](=O)(=O)c1cccc(c1)C#C" +DA4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C#Cc1cccc(c1)S(=O)(=O)N" +DA4 SMILES "OpenEye OEToolkits" 1.7.0 "C#Cc1cccc(c1)S(=O)(=O)N" +DA4 InChI InChI 1.03 "InChI=1S/C8H7NO2S/c1-2-7-4-3-5-8(6-7)12(9,10)11/h1,3-6H,(H2,9,10,11)" +DA4 InChIKey InChI 1.03 WGEWFHNQCHZZMF-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DA4 acedrg 243 "dictionary generator" -DA4 acedrg_database 11 "data source" -DA4 rdkit 2017.03.2 "Chemoinformatics tool" -DA4 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DA4 acedrg 326 "dictionary generator" +DA4 acedrg_database 12 "data source" +DA4 rdkit 2023.03.3 "Chemoinformatics tool" +DA4 servalcat 0.4.120 'optimization tool' diff --git a/d/DB0.cif b/d/DB0.cif index 8c0121059..7187784db 100644 --- a/d/DB0.cif +++ b/d/DB0.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,107 +7,152 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DB0 DB0 N-(DIBENZO[B,F]OXEPIN-10-YLMETHYL)-N-METHYL-N-PROP-2-YNYLAMINE NON-POLYMER 38 21 . -# +DB0 DB0 "N-(DIBENZO[B,F]OXEPIN-10-YLMETHYL)-N-METHYL-N-PROP-2-YNYLAMINE" NON-POLYMER 38 21 . + data_comp_DB0 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DB0 CAL C CR6 0 31.215 42.107 32.321 -DB0 CAM C CR16 0 31.054 41.083 31.371 -DB0 CAN C CR16 0 31.531 39.815 31.606 -DB0 CAU C CR16 0 32.179 39.537 32.801 -DB0 CAT C CR16 0 32.349 40.520 33.754 -DB0 CAS C CR6 0 31.870 41.801 33.518 -DB0 OAR O O2 0 32.030 42.804 34.472 -DB0 CAQ C CR6 0 30.907 43.305 35.131 -DB0 CAP C CR16 0 30.796 43.141 36.505 -DB0 CAO C CR16 0 29.690 43.630 37.168 -DB0 CAH C CR16 0 28.684 44.286 36.474 -DB0 CAI C CR16 0 28.793 44.448 35.113 -DB0 CAJ C CR6 0 29.902 43.964 34.410 -DB0 CAK C C1 0 29.972 44.161 32.961 -DB0 CAG C C 0 30.688 43.485 32.051 -DB0 CAF C CH2 0 31.019 44.080 30.692 -DB0 NAB N NT 0 32.408 43.825 30.227 -DB0 CAA C CH3 0 33.363 44.736 30.862 -DB0 CAC C CH2 0 32.548 43.762 28.761 -DB0 CAD C CSP 0 32.137 42.479 28.182 -DB0 CAE C CSP 0 31.791 41.462 27.698 -DB0 HAM H H 0 30.615 41.273 30.561 -DB0 HAN H H 0 31.419 39.139 30.959 -DB0 HAU H H 0 32.507 38.668 32.967 -DB0 HAT H H 0 32.789 40.323 34.562 -DB0 HAP H H 0 31.474 42.697 36.983 -DB0 HAO H H 0 29.620 43.516 38.102 -DB0 HAH H H 0 27.930 44.618 36.932 -DB0 HAI H H 0 28.111 44.893 34.642 -DB0 HAK H H 0 29.438 44.861 32.619 -DB0 HAF1 H H 0 30.873 45.058 30.729 -DB0 HAF2 H H 0 30.386 43.709 30.027 -DB0 HAA1 H H 0 33.233 45.639 30.512 -DB0 HAA2 H H 0 34.274 44.441 30.668 -DB0 HAA3 H H 0 33.226 44.740 31.829 -DB0 HAC1 H H 0 33.485 43.929 28.522 -DB0 HAC2 H H 0 32.007 44.478 28.364 -DB0 HAE H H 0 31.499 40.650 27.301 +DB0 CAL CAL C CR6 0 31.503 41.905 32.369 +DB0 CAM CAM C CR16 0 32.077 41.146 31.325 +DB0 CAN CAN C CR16 0 32.772 39.982 31.545 +DB0 CAU CAU C CR16 0 32.937 39.502 32.823 +DB0 CAT CAT C CR16 0 32.404 40.189 33.882 +DB0 CAS CAS C CR6 0 31.703 41.359 33.656 +DB0 OAR OAR O O 0 31.241 41.917 34.846 +DB0 CAQ CAQ C CR6 0 30.536 43.019 35.311 +DB0 CAP CAP C CR16 0 30.355 43.093 36.683 +DB0 CAO CAO C CR16 0 29.670 44.153 37.227 +DB0 CAH CAH C CR16 0 29.162 45.146 36.415 +DB0 CAI CAI C CR16 0 29.341 45.075 35.056 +DB0 CAJ CAJ C CR6 0 30.035 44.013 34.459 +DB0 CAK CAK C C1 0 30.163 44.041 32.999 +DB0 CAG CAG C C 0 30.723 43.217 32.050 +DB0 CAF CAF C CH2 0 30.570 43.615 30.575 +DB0 NAB NAB N N30 0 31.785 44.168 29.928 +DB0 CAA CAA C CH3 0 32.143 45.551 30.359 +DB0 CAC CAC C CH2 0 31.926 43.926 28.471 +DB0 CAD CAD C CSP 0 32.760 42.770 28.119 +DB0 CAE CAE C CSP 0 33.430 41.844 27.840 +DB0 HAM HAM H H 0 31.988 41.438 30.443 +DB0 HAN HAN H H 0 33.139 39.510 30.815 +DB0 HAU HAU H H 0 33.415 38.702 32.974 +DB0 HAT HAT H H 0 32.513 39.866 34.760 +DB0 HAP HAP H H 0 30.701 42.418 37.240 +DB0 HAO HAO H H 0 29.548 44.200 38.162 +DB0 HAH HAH H H 0 28.693 45.872 36.792 +DB0 HAI HAI H H 0 28.990 45.758 34.511 +DB0 HAK HAK H H 0 29.780 44.814 32.619 +DB0 HAF1 HAF1 H H 0 29.848 44.289 30.487 +DB0 HAF2 HAF2 H H 0 30.256 42.828 30.064 +DB0 HAA1 HAA1 H H 0 31.463 46.177 30.047 +DB0 HAA2 HAA2 H H 0 33.010 45.802 29.988 +DB0 HAA3 HAA3 H H 0 32.194 45.591 31.333 +DB0 HAC1 HAC1 H H 0 32.311 44.723 28.048 +DB0 HAC2 HAC2 H H 0 31.035 43.801 28.081 +DB0 HAE HAE H H 0 33.973 41.094 27.614 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DB0 CAL C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCC){1|C<3>,2|H<1>} +DB0 CAM C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +DB0 CAN C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +DB0 CAU C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +DB0 CAT C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +DB0 CAS C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC[6a]){1|C<3>,2|H<1>} +DB0 OAR O(C[6a]C[6a]2)2 +DB0 CAQ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC[6a]){1|C<3>,2|H<1>} +DB0 CAP C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +DB0 CAO C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +DB0 CAH C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +DB0 CAI C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +DB0 CAJ C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCH){1|C<3>,2|H<1>} +DB0 CAK C(C[6a]C[6a]2)(CC[6a]C)(H) +DB0 CAG C(C[6a]C[6a]2)(CC[6a]H)(CHHN) +DB0 CAF C(CC[6a]C)(NCC)(H)2 +DB0 NAB N(CCHH)2(CH3) +DB0 CAA C(NCC)(H)3 +DB0 CAC C(NCC)(CC)(H)2 +DB0 CAD C(CHHN)(CH) +DB0 CAE C(CC)(H) +DB0 HAM H(C[6a]C[6a]2) +DB0 HAN H(C[6a]C[6a]2) +DB0 HAU H(C[6a]C[6a]2) +DB0 HAT H(C[6a]C[6a]2) +DB0 HAP H(C[6a]C[6a]2) +DB0 HAO H(C[6a]C[6a]2) +DB0 HAH H(C[6a]C[6a]2) +DB0 HAI H(C[6a]C[6a]2) +DB0 HAK H(CC[6a]C) +DB0 HAF1 H(CCHN) +DB0 HAF2 H(CCHN) +DB0 HAA1 H(CHHN) +DB0 HAA2 H(CHHN) +DB0 HAA3 H(CHHN) +DB0 HAC1 H(CCHN) +DB0 HAC2 H(CCHN) +DB0 HAE H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DB0 CAL CAM DOUBLE y 1.400 0.0131 1.400 0.0131 -DB0 CAL CAS SINGLE y 1.392 0.0100 1.392 0.0100 -DB0 CAL CAG SINGLE n 1.497 0.0100 1.497 0.0100 -DB0 CAM CAN SINGLE y 1.373 0.0108 1.373 0.0108 -DB0 CAN CAU DOUBLE y 1.383 0.0123 1.383 0.0123 -DB0 CAU CAT SINGLE y 1.375 0.0106 1.375 0.0106 -DB0 CAT CAS DOUBLE y 1.383 0.0100 1.383 0.0100 -DB0 CAS OAR SINGLE n 1.392 0.0119 1.392 0.0119 -DB0 OAR CAQ SINGLE n 1.392 0.0119 1.392 0.0119 -DB0 CAQ CAP SINGLE y 1.383 0.0100 1.383 0.0100 -DB0 CAQ CAJ DOUBLE y 1.393 0.0102 1.393 0.0102 -DB0 CAP CAO DOUBLE y 1.375 0.0106 1.375 0.0106 -DB0 CAO CAH SINGLE y 1.383 0.0123 1.383 0.0123 -DB0 CAH CAI DOUBLE y 1.373 0.0108 1.373 0.0108 -DB0 CAI CAJ SINGLE y 1.396 0.0100 1.396 0.0100 -DB0 CAJ CAK SINGLE n 1.461 0.0100 1.461 0.0100 -DB0 CAK CAG DOUBLE n 1.338 0.0100 1.338 0.0100 -DB0 CAG CAF SINGLE n 1.517 0.0100 1.517 0.0100 -DB0 CAF NAB SINGLE n 1.477 0.0146 1.477 0.0146 -DB0 NAB CAA SINGLE n 1.461 0.0113 1.461 0.0113 -DB0 NAB CAC SINGLE n 1.467 0.0139 1.467 0.0139 -DB0 CAC CAD SINGLE n 1.466 0.0100 1.466 0.0100 -DB0 CAD CAE TRIPLE n 1.178 0.0107 1.178 0.0107 -DB0 CAM HAM SINGLE n 1.082 0.0130 0.941 0.0168 -DB0 CAN HAN SINGLE n 1.082 0.0130 0.943 0.0180 -DB0 CAU HAU SINGLE n 1.082 0.0130 0.943 0.0183 -DB0 CAT HAT SINGLE n 1.082 0.0130 0.941 0.0179 -DB0 CAP HAP SINGLE n 1.082 0.0130 0.941 0.0179 -DB0 CAO HAO SINGLE n 1.082 0.0130 0.943 0.0183 -DB0 CAH HAH SINGLE n 1.082 0.0130 0.943 0.0180 -DB0 CAI HAI SINGLE n 1.082 0.0130 0.941 0.0168 -DB0 CAK HAK SINGLE n 1.082 0.0130 0.945 0.0200 -DB0 CAF HAF1 SINGLE n 1.089 0.0100 0.990 0.0100 -DB0 CAF HAF2 SINGLE n 1.089 0.0100 0.990 0.0100 -DB0 CAA HAA1 SINGLE n 1.089 0.0100 0.977 0.0113 -DB0 CAA HAA2 SINGLE n 1.089 0.0100 0.977 0.0113 -DB0 CAA HAA3 SINGLE n 1.089 0.0100 0.977 0.0113 -DB0 CAC HAC1 SINGLE n 1.089 0.0100 0.981 0.0131 -DB0 CAC HAC2 SINGLE n 1.089 0.0100 0.981 0.0131 -DB0 CAE HAE SINGLE n 1.048 0.0100 0.950 0.0200 +DB0 CAL CAM DOUBLE y 1.398 0.0114 1.398 0.0114 +DB0 CAL CAS SINGLE y 1.404 0.0101 1.404 0.0101 +DB0 CAL CAG SINGLE n 1.485 0.0192 1.485 0.0192 +DB0 CAM CAN SINGLE y 1.374 0.0124 1.374 0.0124 +DB0 CAN CAU DOUBLE y 1.383 0.0129 1.383 0.0129 +DB0 CAU CAT SINGLE y 1.376 0.0119 1.376 0.0119 +DB0 CAT CAS DOUBLE y 1.383 0.0134 1.383 0.0134 +DB0 CAS OAR SINGLE n 1.395 0.0138 1.395 0.0138 +DB0 OAR CAQ SINGLE n 1.395 0.0138 1.395 0.0138 +DB0 CAQ CAP SINGLE y 1.383 0.0134 1.383 0.0134 +DB0 CAQ CAJ DOUBLE y 1.409 0.0168 1.409 0.0168 +DB0 CAP CAO DOUBLE y 1.376 0.0119 1.376 0.0119 +DB0 CAO CAH SINGLE y 1.383 0.0129 1.383 0.0129 +DB0 CAH CAI DOUBLE y 1.374 0.0124 1.374 0.0124 +DB0 CAI CAJ SINGLE y 1.399 0.0100 1.399 0.0100 +DB0 CAJ CAK SINGLE n 1.464 0.0102 1.464 0.0102 +DB0 CAK CAG DOUBLE n 1.346 0.0179 1.346 0.0179 +DB0 CAG CAF SINGLE n 1.515 0.0116 1.515 0.0116 +DB0 CAF NAB SINGLE n 1.461 0.0130 1.461 0.0130 +DB0 NAB CAA SINGLE n 1.461 0.0166 1.461 0.0166 +DB0 NAB CAC SINGLE n 1.469 0.0112 1.469 0.0112 +DB0 CAC CAD SINGLE n 1.468 0.0109 1.468 0.0109 +DB0 CAD CAE TRIPLE n 1.177 0.0139 1.177 0.0139 +DB0 CAM HAM SINGLE n 1.085 0.0150 0.942 0.0169 +DB0 CAN HAN SINGLE n 1.085 0.0150 0.943 0.0175 +DB0 CAU HAU SINGLE n 1.085 0.0150 0.944 0.0200 +DB0 CAT HAT SINGLE n 1.085 0.0150 0.941 0.0175 +DB0 CAP HAP SINGLE n 1.085 0.0150 0.941 0.0175 +DB0 CAO HAO SINGLE n 1.085 0.0150 0.944 0.0200 +DB0 CAH HAH SINGLE n 1.085 0.0150 0.943 0.0175 +DB0 CAI HAI SINGLE n 1.085 0.0150 0.942 0.0169 +DB0 CAK HAK SINGLE n 1.085 0.0150 0.941 0.0190 +DB0 CAF HAF1 SINGLE n 1.092 0.0100 0.990 0.0100 +DB0 CAF HAF2 SINGLE n 1.092 0.0100 0.990 0.0100 +DB0 CAA HAA1 SINGLE n 1.092 0.0100 0.974 0.0200 +DB0 CAA HAA2 SINGLE n 1.092 0.0100 0.974 0.0200 +DB0 CAA HAA3 SINGLE n 1.092 0.0100 0.974 0.0200 +DB0 CAC HAC1 SINGLE n 1.092 0.0100 0.980 0.0127 +DB0 CAC HAC2 SINGLE n 1.092 0.0100 0.980 0.0127 +DB0 CAE HAE SINGLE n 1.044 0.0220 0.953 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -116,72 +160,73 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DB0 CAM CAL CAS 118.481 1.50 -DB0 CAM CAL CAG 119.951 1.50 -DB0 CAS CAL CAG 121.568 1.60 -DB0 CAL CAM CAN 121.555 1.50 -DB0 CAL CAM HAM 118.906 1.50 -DB0 CAN CAM HAM 119.539 1.50 -DB0 CAM CAN CAU 120.042 1.50 -DB0 CAM CAN HAN 119.934 1.50 -DB0 CAU CAN HAN 120.024 1.50 -DB0 CAN CAU CAT 120.543 1.50 -DB0 CAN CAU HAU 119.913 1.50 -DB0 CAT CAU HAU 119.544 1.50 -DB0 CAU CAT CAS 119.283 1.50 -DB0 CAU CAT HAT 120.354 1.50 -DB0 CAS CAT HAT 120.363 1.50 -DB0 CAL CAS CAT 120.096 1.50 -DB0 CAL CAS OAR 119.135 2.59 -DB0 CAT CAS OAR 120.769 2.24 -DB0 CAS OAR CAQ 118.627 2.27 -DB0 OAR CAQ CAP 120.763 2.24 -DB0 OAR CAQ CAJ 119.129 2.59 -DB0 CAP CAQ CAJ 120.108 1.50 -DB0 CAQ CAP CAO 119.296 1.50 -DB0 CAQ CAP HAP 120.357 1.50 -DB0 CAO CAP HAP 120.347 1.50 -DB0 CAP CAO CAH 120.555 1.50 -DB0 CAP CAO HAO 119.538 1.50 -DB0 CAH CAO HAO 119.907 1.50 -DB0 CAO CAH CAI 120.055 1.50 -DB0 CAO CAH HAH 120.018 1.50 -DB0 CAI CAH HAH 119.927 1.50 -DB0 CAH CAI CAJ 121.493 1.50 -DB0 CAH CAI HAI 119.485 1.50 -DB0 CAJ CAI HAI 119.023 1.50 -DB0 CAQ CAJ CAI 118.494 1.50 -DB0 CAQ CAJ CAK 120.564 2.33 -DB0 CAI CAJ CAK 120.942 2.30 -DB0 CAJ CAK CAG 128.073 1.65 -DB0 CAJ CAK HAK 116.054 1.50 -DB0 CAG CAK HAK 115.873 1.50 -DB0 CAL CAG CAK 121.762 2.45 -DB0 CAL CAG CAF 115.503 1.50 -DB0 CAK CAG CAF 122.735 3.00 -DB0 CAG CAF NAB 112.134 2.59 -DB0 CAG CAF HAF1 108.956 1.50 -DB0 CAG CAF HAF2 108.956 1.50 -DB0 NAB CAF HAF1 108.700 1.50 -DB0 NAB CAF HAF2 108.700 1.50 -DB0 HAF1 CAF HAF2 107.908 1.50 -DB0 CAF NAB CAA 110.923 1.50 -DB0 CAF NAB CAC 113.360 2.18 -DB0 CAA NAB CAC 112.615 2.70 -DB0 NAB CAA HAA1 109.480 1.50 -DB0 NAB CAA HAA2 109.480 1.50 -DB0 NAB CAA HAA3 109.480 1.50 -DB0 HAA1 CAA HAA2 109.408 1.50 -DB0 HAA1 CAA HAA3 109.408 1.50 -DB0 HAA2 CAA HAA3 109.408 1.50 -DB0 NAB CAC CAD 113.873 1.50 -DB0 NAB CAC HAC1 108.777 1.50 -DB0 NAB CAC HAC2 108.777 1.50 -DB0 CAD CAC HAC1 109.136 1.50 -DB0 CAD CAC HAC2 109.136 1.50 -DB0 HAC1 CAC HAC2 107.969 1.50 -DB0 CAC CAD CAE 178.777 1.50 -DB0 CAD CAE HAE 179.517 1.50 +DB0 CAM CAL CAS 118.152 1.50 +DB0 CAM CAL CAG 120.317 1.50 +DB0 CAS CAL CAG 121.530 3.00 +DB0 CAL CAM CAN 121.270 1.50 +DB0 CAL CAM HAM 119.059 1.50 +DB0 CAN CAM HAM 119.670 1.50 +DB0 CAM CAN CAU 119.811 1.50 +DB0 CAM CAN HAN 120.039 1.50 +DB0 CAU CAN HAN 120.150 1.50 +DB0 CAN CAU CAT 120.268 1.50 +DB0 CAN CAU HAU 120.061 1.50 +DB0 CAT CAU HAU 119.671 1.50 +DB0 CAU CAT CAS 119.061 1.50 +DB0 CAU CAT HAT 120.553 1.50 +DB0 CAS CAT HAT 120.386 1.50 +DB0 CAL CAS CAT 121.437 1.50 +DB0 CAL CAS OAR 119.299 1.50 +DB0 CAT CAS OAR 119.264 3.00 +DB0 CAS OAR CAQ 119.641 3.00 +DB0 OAR CAQ CAP 120.267 3.00 +DB0 OAR CAQ CAJ 120.171 1.50 +DB0 CAP CAQ CAJ 119.562 2.35 +DB0 CAQ CAP CAO 119.465 1.50 +DB0 CAQ CAP HAP 120.183 1.50 +DB0 CAO CAP HAP 120.351 1.50 +DB0 CAP CAO CAH 120.672 1.50 +DB0 CAP CAO HAO 119.469 1.50 +DB0 CAH CAO HAO 119.859 1.50 +DB0 CAO CAH CAI 120.215 1.50 +DB0 CAO CAH HAH 119.947 1.50 +DB0 CAI CAH HAH 119.837 1.50 +DB0 CAH CAI CAJ 121.528 1.50 +DB0 CAH CAI HAI 119.511 1.50 +DB0 CAJ CAI HAI 118.961 1.50 +DB0 CAQ CAJ CAI 118.557 1.50 +DB0 CAQ CAJ CAK 120.441 3.00 +DB0 CAI CAJ CAK 121.002 3.00 +DB0 CAJ CAK CAG 128.125 3.00 +DB0 CAJ CAK HAK 116.311 1.50 +DB0 CAG CAK HAK 115.565 1.50 +DB0 CAL CAG CAK 120.977 3.00 +DB0 CAL CAG CAF 116.295 2.60 +DB0 CAK CAG CAF 122.728 1.50 +DB0 CAG CAF NAB 112.086 3.00 +DB0 CAG CAF HAF1 109.385 1.50 +DB0 CAG CAF HAF2 109.385 1.50 +DB0 NAB CAF HAF1 108.711 1.96 +DB0 NAB CAF HAF2 108.711 1.96 +DB0 HAF1 CAF HAF2 107.945 1.84 +DB0 CAF NAB CAA 110.410 3.00 +DB0 CAF NAB CAC 113.096 3.00 +DB0 CAA NAB CAC 112.451 3.00 +DB0 NAB CAA HAA1 109.484 1.50 +DB0 NAB CAA HAA2 109.484 1.50 +DB0 NAB CAA HAA3 109.484 1.50 +DB0 HAA1 CAA HAA2 109.430 1.62 +DB0 HAA1 CAA HAA3 109.430 1.62 +DB0 HAA2 CAA HAA3 109.430 1.62 +DB0 NAB CAC CAD 114.951 1.50 +DB0 NAB CAC HAC1 108.367 1.50 +DB0 NAB CAC HAC2 108.367 1.50 +DB0 CAD CAC HAC1 109.146 1.50 +DB0 CAD CAC HAC2 109.146 1.50 +DB0 HAC1 CAC HAC2 107.645 1.50 +DB0 CAC CAD CAE 180.000 3.00 +DB0 CAD CAE HAE 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -192,29 +237,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DB0 const_23 CAG CAL CAM CAN 180.000 10.0 2 -DB0 sp2_sp2_3 CAK CAG CAL CAM 0.000 5.0 2 -DB0 const_44 CAG CAL CAS OAR 0.000 10.0 2 -DB0 const_13 CAO CAH CAI CAJ 0.000 10.0 2 -DB0 const_18 CAH CAI CAJ CAK 180.000 10.0 2 -DB0 sp2_sp2_9 CAQ CAJ CAK CAG 180.000 5.0 2 -DB0 sp2_sp2_13 CAF CAG CAK CAJ 180.000 5.0 2 -DB0 sp2_sp3_5 CAK CAG CAF NAB -60.000 10.0 6 -DB0 sp3_sp3_1 CAG CAF NAB CAA 180.000 10.0 3 -DB0 sp3_sp3_7 HAA1 CAA NAB CAF 180.000 10.0 3 -DB0 sp3_sp3_13 CAD CAC NAB CAF 180.000 10.0 3 -DB0 sp3_sp3_19 CAE CAD CAC NAB 180.000 10.0 3 -DB0 other_tor_1 CAC CAD CAE HAE 180.000 10.0 1 -DB0 const_25 CAL CAM CAN CAU 0.000 10.0 2 -DB0 const_29 CAM CAN CAU CAT 0.000 10.0 2 -DB0 const_33 CAS CAT CAU CAN 0.000 10.0 2 -DB0 const_39 OAR CAS CAT CAU 180.000 10.0 2 -DB0 sp2_sp2_5 CAL CAS OAR CAQ 180.000 5.0 2 -DB0 sp2_sp2_7 CAP CAQ OAR CAS 180.000 5.0 2 -DB0 const_48 CAK CAJ CAQ OAR 0.000 10.0 2 -DB0 const_sp2_sp2_2 CAO CAP CAQ OAR 180.000 5.0 2 -DB0 const_sp2_sp2_5 CAH CAO CAP CAQ 0.000 5.0 2 -DB0 const_sp2_sp2_9 CAI CAH CAO CAP 0.000 5.0 2 +DB0 const_0 CAG CAL CAM CAN 180.000 0.0 1 +DB0 sp2_sp2_1 CAK CAG CAL CAM 0.000 5.0 2 +DB0 const_1 CAG CAL CAS OAR 0.000 0.0 1 +DB0 const_2 CAO CAH CAI CAJ 0.000 0.0 1 +DB0 const_3 CAH CAI CAJ CAK 180.000 0.0 1 +DB0 sp2_sp2_2 CAQ CAJ CAK CAG 180.000 5.0 2 +DB0 sp2_sp2_3 CAF CAG CAK CAJ 180.000 5.0 2 +DB0 sp2_sp3_1 CAK CAG CAF NAB -60.000 20.0 6 +DB0 sp3_sp3_1 CAG CAF NAB CAA 180.000 10.0 3 +DB0 sp3_sp3_2 HAA1 CAA NAB CAF -60.000 10.0 3 +DB0 sp3_sp3_3 CAD CAC NAB CAF 180.000 10.0 3 +DB0 const_4 CAL CAM CAN CAU 0.000 0.0 1 +DB0 const_5 CAM CAN CAU CAT 0.000 0.0 1 +DB0 const_6 CAS CAT CAU CAN 0.000 0.0 1 +DB0 const_7 OAR CAS CAT CAU 180.000 0.0 1 +DB0 sp2_sp2_4 CAL CAS OAR CAQ 180.000 5.0 2 +DB0 sp2_sp2_5 CAP CAQ OAR CAS 180.000 5.0 2 +DB0 const_8 CAK CAJ CAQ OAR 0.000 0.0 1 +DB0 const_9 CAO CAP CAQ OAR 180.000 0.0 1 +DB0 const_10 CAH CAO CAP CAQ 0.000 0.0 1 +DB0 const_11 CAI CAH CAO CAP 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -223,63 +267,84 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -DB0 chir_1 NAB CAF CAC CAA negative +DB0 chir_1 NAB CAF CAC CAA both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DB0 plan-1 CAG 0.020 -DB0 plan-1 CAL 0.020 -DB0 plan-1 CAM 0.020 -DB0 plan-1 CAN 0.020 -DB0 plan-1 CAS 0.020 -DB0 plan-1 CAT 0.020 -DB0 plan-1 CAU 0.020 -DB0 plan-1 HAM 0.020 -DB0 plan-1 HAN 0.020 -DB0 plan-1 HAT 0.020 -DB0 plan-1 HAU 0.020 -DB0 plan-1 OAR 0.020 -DB0 plan-2 CAH 0.020 -DB0 plan-2 CAI 0.020 -DB0 plan-2 CAJ 0.020 -DB0 plan-2 CAK 0.020 -DB0 plan-2 CAO 0.020 -DB0 plan-2 CAP 0.020 -DB0 plan-2 CAQ 0.020 -DB0 plan-2 HAH 0.020 -DB0 plan-2 HAI 0.020 -DB0 plan-2 HAO 0.020 -DB0 plan-2 HAP 0.020 -DB0 plan-2 OAR 0.020 -DB0 plan-3 CAG 0.020 -DB0 plan-3 CAJ 0.020 -DB0 plan-3 CAK 0.020 -DB0 plan-3 HAK 0.020 -DB0 plan-4 CAF 0.020 -DB0 plan-4 CAG 0.020 -DB0 plan-4 CAK 0.020 -DB0 plan-4 CAL 0.020 +DB0 plan-1 CAG 0.020 +DB0 plan-1 CAL 0.020 +DB0 plan-1 CAM 0.020 +DB0 plan-1 CAN 0.020 +DB0 plan-1 CAS 0.020 +DB0 plan-1 CAT 0.020 +DB0 plan-1 CAU 0.020 +DB0 plan-1 HAM 0.020 +DB0 plan-1 HAN 0.020 +DB0 plan-1 HAT 0.020 +DB0 plan-1 HAU 0.020 +DB0 plan-1 OAR 0.020 +DB0 plan-2 CAH 0.020 +DB0 plan-2 CAI 0.020 +DB0 plan-2 CAJ 0.020 +DB0 plan-2 CAK 0.020 +DB0 plan-2 CAO 0.020 +DB0 plan-2 CAP 0.020 +DB0 plan-2 CAQ 0.020 +DB0 plan-2 HAH 0.020 +DB0 plan-2 HAI 0.020 +DB0 plan-2 HAO 0.020 +DB0 plan-2 HAP 0.020 +DB0 plan-2 OAR 0.020 +DB0 plan-3 CAG 0.020 +DB0 plan-3 CAJ 0.020 +DB0 plan-3 CAK 0.020 +DB0 plan-3 HAK 0.020 +DB0 plan-4 CAF 0.020 +DB0 plan-4 CAG 0.020 +DB0 plan-4 CAK 0.020 +DB0 plan-4 CAL 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DB0 ring-1 CAL YES +DB0 ring-1 CAM YES +DB0 ring-1 CAN YES +DB0 ring-1 CAU YES +DB0 ring-1 CAT YES +DB0 ring-1 CAS YES +DB0 ring-2 CAQ YES +DB0 ring-2 CAP YES +DB0 ring-2 CAO YES +DB0 ring-2 CAH YES +DB0 ring-2 CAI YES +DB0 ring-2 CAJ YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -DB0 SMILES ACDLabs 10.04 C#CCN(C)CC1=Cc3c(Oc2c1cccc2)cccc3 -DB0 SMILES_CANONICAL CACTVS 3.341 CN(CC#C)CC1=Cc2ccccc2Oc3ccccc13 -DB0 SMILES CACTVS 3.341 CN(CC#C)CC1=Cc2ccccc2Oc3ccccc13 -DB0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[N@](CC#C)CC1=Cc2ccccc2Oc3c1cccc3 -DB0 SMILES "OpenEye OEToolkits" 1.5.0 CN(CC#C)CC1=Cc2ccccc2Oc3c1cccc3 -DB0 InChI InChI 1.03 InChI=1S/C19H17NO/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19/h1,4-11,13H,12,14H2,2H3 -DB0 InChIKey InChI 1.03 QLMMOGWZCFQAPU-UHFFFAOYSA-N +DB0 SMILES ACDLabs 10.04 "C#CCN(C)CC1=Cc3c(Oc2c1cccc2)cccc3" +DB0 SMILES_CANONICAL CACTVS 3.341 "CN(CC#C)CC1=Cc2ccccc2Oc3ccccc13" +DB0 SMILES CACTVS 3.341 "CN(CC#C)CC1=Cc2ccccc2Oc3ccccc13" +DB0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[N@](CC#C)CC1=Cc2ccccc2Oc3c1cccc3" +DB0 SMILES "OpenEye OEToolkits" 1.5.0 "CN(CC#C)CC1=Cc2ccccc2Oc3c1cccc3" +DB0 InChI InChI 1.03 "InChI=1S/C19H17NO/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19/h1,4-11,13H,12,14H2,2H3" +DB0 InChIKey InChI 1.03 QLMMOGWZCFQAPU-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DB0 acedrg 243 "dictionary generator" -DB0 acedrg_database 11 "data source" -DB0 rdkit 2017.03.2 "Chemoinformatics tool" -DB0 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DB0 acedrg 326 "dictionary generator" +DB0 acedrg_database 12 "data source" +DB0 rdkit 2023.03.3 "Chemoinformatics tool" +DB0 servalcat 0.4.120 'optimization tool' diff --git a/d/DB8.cif b/d/DB8.cif index 50cb838cd..fb8e87e06 100644 --- a/d/DB8.cif +++ b/d/DB8.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,162 +7,234 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DB8 DB8 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile NON-POLYMER 65 36 . -# +DB8 DB8 "4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile" NON-POLYMER 65 36 . + data_comp_DB8 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DB8 CAA C CH3 0 -44.699 -13.168 33.040 -DB8 O02 O O2 0 -40.862 -4.033 32.928 -DB8 CAC C CH2 0 -46.594 -16.587 35.071 -DB8 NAD N NSP 0 -41.955 -5.642 36.968 -DB8 CL1 CL CL 0 -43.137 -3.095 31.400 -DB8 CL2 CL CL 0 -45.517 -7.625 33.008 -DB8 CAG C CSP 0 -42.577 -6.615 36.955 -DB8 CAH C CR16 0 -44.113 -8.197 38.035 -DB8 CAI C CR16 0 -44.169 -5.407 32.300 -DB8 CAJ C CR16 0 -41.862 -6.103 33.701 -DB8 CAK C CR16 0 -45.921 -11.108 36.979 -DB8 CAL C CR16 0 -44.656 -10.499 34.549 -DB8 CAM C CH2 0 -47.290 -15.305 35.515 -DB8 CAN C CH2 0 -46.353 -14.269 36.099 -DB8 CAO C CH3 0 -48.157 -19.581 30.503 -DB8 CAP C CH2 0 -46.992 -18.740 33.988 -DB8 CAQ C CH2 0 -46.987 -16.737 32.670 -DB8 CAR C CH2 0 -47.752 -19.453 32.893 -DB8 CAS C CH2 0 -47.761 -17.450 31.587 -DB8 NAT N NRD6 0 -44.903 -9.249 38.064 -DB8 NAU N NH1 0 -42.889 -8.158 34.453 -DB8 OAV O O2 0 -45.776 -12.426 33.607 -DB8 OAW O O2 0 -46.938 -12.984 35.849 -DB8 CAX C CR6 0 -41.905 -4.910 32.990 -DB8 CAY C CR6 0 -43.068 -4.577 32.293 -DB8 CAZ C CR6 0 -44.121 -6.596 33.014 -DB8 CBA C CR6 0 -43.406 -7.786 36.829 -DB8 CBB C CR6 0 -42.970 -6.951 33.722 -DB8 CBC C CR6 0 -45.487 -11.578 34.637 -DB8 CBD C CR6 0 -46.132 -11.890 35.884 -DB8 CBE C CR6 0 -43.563 -8.524 35.639 -DB8 CBF C CR66 0 -45.065 -9.984 36.914 -DB8 CBG C CR66 0 -44.421 -9.670 35.680 -DB8 NBH N NT 0 -47.308 -17.299 33.996 -DB8 NBI N NT 0 -47.454 -18.878 31.582 -DB8 C01 C CH3 0 -39.899 -4.222 31.896 -DB8 HAA H H 0 -44.249 -13.673 33.737 -DB8 HAAA H H 0 -44.069 -12.558 32.624 -DB8 HAAB H H 0 -45.047 -13.780 32.371 -DB8 HAC H H 0 -46.512 -17.178 35.845 -DB8 HACA H H 0 -45.690 -16.377 34.765 -DB8 HAH H H 0 -44.002 -7.693 38.821 -DB8 HAI H H 0 -44.943 -5.169 31.827 -DB8 HAJ H H 0 -41.084 -6.341 34.176 -DB8 HAK H H 0 -46.346 -11.318 37.786 -DB8 HAL H H 0 -44.239 -10.302 33.728 -DB8 HAM H H 0 -47.968 -15.531 36.188 -DB8 HAMA H H 0 -47.762 -14.915 34.748 -DB8 HAN H H 0 -45.470 -14.327 35.679 -DB8 HANA H H 0 -46.250 -14.409 37.063 -DB8 HAO H H 0 -48.734 -18.963 30.018 -DB8 HAOA H H 0 -48.701 -20.303 30.870 -DB8 HAOB H H 0 -47.503 -19.958 29.886 -DB8 HAP H H 0 -47.228 -19.133 34.852 -DB8 HAPA H H 0 -46.031 -18.861 33.850 -DB8 HAQ H H 0 -47.208 -15.784 32.654 -DB8 HAQA H H 0 -46.029 -16.830 32.498 -DB8 HAR H H 0 -47.508 -20.400 32.895 -DB8 HARA H H 0 -48.712 -19.385 33.067 -DB8 HAS H H 0 -47.533 -17.064 30.717 -DB8 HASA H H 0 -48.720 -17.323 31.734 -DB8 HNAU H H 0 -42.329 -8.769 34.109 -DB8 H01 H H 0 -39.215 -3.536 31.964 -DB8 H01A H H 0 -40.335 -4.161 31.031 -DB8 H01B H H 0 -39.489 -5.097 31.992 +DB8 CAA CAA C CH3 0 -0.855 0.997 2.836 +DB8 O02 O02 O O 0 6.769 -2.275 0.393 +DB8 CAC CAC C CH2 0 -2.955 -1.000 -1.775 +DB8 NAD NAD N NSP 0 6.829 2.506 -1.392 +DB8 CL1 CLAE CL CL 0 8.363 -1.976 2.710 +DB8 CL2 CLAF CL CL 0 5.507 2.462 3.655 +DB8 CAG CAG C CSP 0 5.694 2.375 -1.359 +DB8 CAH CAH C CR16 0 3.592 2.417 -2.572 +DB8 CAI CAI C CR16 0 6.834 0.209 3.020 +DB8 CAJ CAJ C CR16 0 5.382 -0.249 0.704 +DB8 CAK CAK C CR16 0 0.148 1.980 -1.818 +DB8 CAL CAL C CR16 0 1.190 1.605 0.743 +DB8 CAM CAM C CH2 0 -2.794 0.221 -2.677 +DB8 CAN CAN C CH2 0 -2.869 1.574 -1.992 +DB8 CAO CAO C CH3 0 -7.658 -2.198 1.351 +DB8 CAP CAP C CH2 0 -4.022 -1.519 0.424 +DB8 CAQ CAQ C CH2 0 -5.314 -1.813 -1.633 +DB8 CAR CAR C CH2 0 -5.299 -1.451 1.237 +DB8 CAS CAS C CH2 0 -6.609 -1.750 -0.849 +DB8 NAT NAT N N20 0 2.297 2.347 -2.737 +DB8 NAU NAU N NH1 0 4.047 1.760 1.090 +DB8 OAV OAV O O 0 -1.147 1.242 1.454 +DB8 OAW OAW O O 0 -2.057 1.552 -0.788 +DB8 CAX CAX C CR6 0 6.389 -1.145 1.061 +DB8 CAY CAY C CR6 0 7.103 -0.887 2.235 +DB8 CAZ CAZ C CR6 0 5.827 1.087 2.647 +DB8 CBA CBA C CR6 0 4.271 2.211 -1.318 +DB8 CBB CBB C CR6 0 5.083 0.869 1.490 +DB8 CBC CBC C CR6 0 -0.163 1.510 0.536 +DB8 CBD CBD C CR6 0 -0.698 1.702 -0.776 +DB8 CBE CBE C CR6 0 3.514 2.007 -0.148 +DB8 CBF CBF C CR66 0 1.545 2.072 -1.616 +DB8 CBG CBG C CR66 0 2.087 1.885 -0.326 +DB8 NBH NBH N N30 0 -4.234 -1.040 -0.966 +DB8 NBI NBI N N30 0 -6.404 -2.209 0.564 +DB8 C01 C01 C CH3 0 6.100 -2.731 -0.791 +DB8 HAA HAA H H 0 -0.270 0.225 2.913 +DB8 HAAA HAAA H H 0 -1.682 0.823 3.314 +DB8 HAAB HAAB H H 0 -0.419 1.776 3.220 +DB8 HAC HAC H H 0 -2.908 -1.803 -2.334 +DB8 HACA HACA H H 0 -2.188 -1.034 -1.168 +DB8 HAH HAH H H 0 4.119 2.603 -3.342 +DB8 HAI HAI H H 0 7.325 0.361 3.797 +DB8 HAJ HAJ H H 0 4.872 -0.398 -0.084 +DB8 HAK HAK H H 0 -0.190 2.095 -2.687 +DB8 HAL HAL H H 0 1.536 1.481 1.618 +DB8 HAM HAM H H 0 -3.489 0.189 -3.370 +DB8 HAMA HAMA H H 0 -1.928 0.157 -3.135 +DB8 HAN HAN H H 0 -3.801 1.774 -1.751 +DB8 HANA HANA H H 0 -2.558 2.282 -2.598 +DB8 HAO HAO H H 0 -7.494 -2.578 2.241 +DB8 HAOA HAOA H H 0 -8.340 -2.739 0.895 +DB8 HAOB HAOB H H 0 -7.987 -1.276 1.447 +DB8 HAP HAP H H 0 -3.345 -0.967 0.859 +DB8 HAPA HAPA H H 0 -3.696 -2.439 0.412 +DB8 HAQ HAQ H H 0 -5.467 -1.452 -2.526 +DB8 HAQA HAQA H H 0 -5.042 -2.746 -1.730 +DB8 HAR HAR H H 0 -5.558 -0.517 1.351 +DB8 HARA HARA H H 0 -5.133 -1.829 2.121 +DB8 HAS HAS H H 0 -7.272 -2.318 -1.285 +DB8 HASA HASA H H 0 -6.944 -0.833 -0.856 +DB8 HNAU HNAU H H 0 3.736 2.260 1.744 +DB8 H01 H01 H H 0 5.161 -2.889 -0.594 +DB8 H01A H01A H H 0 6.509 -3.559 -1.093 +DB8 H01B H01B H H 0 6.178 -2.060 -1.489 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DB8 CAA C(OC[6a])(H)3 +DB8 O02 O(C[6a]C[6a]2)(CH3) +DB8 CAC C(N[6]C[6]2)(CCHH)(H)2 +DB8 NAD N(CC[6a]) +DB8 CL1 Cl(C[6a]C[6a]2) +DB8 CL2 Cl(C[6a]C[6a]2) +DB8 CAG C(C[6a]C[6a]2)(N) +DB8 CAH C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(H){1|N<3>,2|C<3>} +DB8 CAI C[6a](C[6a]C[6a]Cl)2(H){1|C<3>,1|N<3>,1|O<2>} +DB8 CAJ C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){2|Cl<1>,1|C<3>} +DB8 CAK C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]O)(H){1|O<2>,3|C<3>} +DB8 CAL C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(H){1|N<2>,1|N<3>,1|O<2>,2|C<3>} +DB8 CAM C(CN[6]HH)(CHHO)(H)2 +DB8 CAN C(OC[6a])(CCHH)(H)2 +DB8 CAO C(N[6]C[6]2)(H)3 +DB8 CAP C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +DB8 CAQ C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +DB8 CAR C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +DB8 CAS C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +DB8 NAT N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>} +DB8 NAU N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(H) +DB8 OAV O(C[6a]C[6a]2)(CH3) +DB8 OAW O(C[6a]C[6a]2)(CCHH) +DB8 CAX C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(OC){1|C<3>,1|H<1>,1|N<3>} +DB8 CAY C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(Cl){1|Cl<1>,1|C<3>,1|H<1>} +DB8 CAZ C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(Cl){1|Cl<1>,1|C<3>,1|H<1>} +DB8 CBA C[6a](C[6a]C[6a,6a]N)(C[6a]N[6a]H)(CN){2|C<3>} +DB8 CBB C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(NC[6a]H){1|C<3>,1|H<1>,1|O<2>} +DB8 CBC C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(OC){1|H<1>,2|C<3>} +DB8 CBD C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|H<1>,1|N<2>} +DB8 CBE C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(NC[6a]H){1|N<2>,2|C<3>,2|H<1>} +DB8 CBF C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|N<3>,1|O<2>,2|C<3>,2|H<1>} +DB8 CBG C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|C<2>,1|H<1>,1|O<2>,2|C<3>} +DB8 NBH N[6](C[6]C[6]HH)2(CCHH){1|N<3>,4|H<1>} +DB8 NBI N[6](C[6]C[6]HH)2(CH3){1|N<3>,4|H<1>} +DB8 C01 C(OC[6a])(H)3 +DB8 HAA H(CHHO) +DB8 HAAA H(CHHO) +DB8 HAAB H(CHHO) +DB8 HAC H(CN[6]CH) +DB8 HACA H(CN[6]CH) +DB8 HAH H(C[6a]C[6a]N[6a]) +DB8 HAI H(C[6a]C[6a]2) +DB8 HAJ H(C[6a]C[6a]2) +DB8 HAK H(C[6a]C[6a,6a]C[6a]) +DB8 HAL H(C[6a]C[6a,6a]C[6a]) +DB8 HAM H(CCCH) +DB8 HAMA H(CCCH) +DB8 HAN H(CCHO) +DB8 HANA H(CCHO) +DB8 HAO H(CN[6]HH) +DB8 HAOA H(CN[6]HH) +DB8 HAOB H(CN[6]HH) +DB8 HAP H(C[6]C[6]N[6]H) +DB8 HAPA H(C[6]C[6]N[6]H) +DB8 HAQ H(C[6]C[6]N[6]H) +DB8 HAQA H(C[6]C[6]N[6]H) +DB8 HAR H(C[6]C[6]N[6]H) +DB8 HARA H(C[6]C[6]N[6]H) +DB8 HAS H(C[6]C[6]N[6]H) +DB8 HASA H(C[6]C[6]N[6]H) +DB8 HNAU H(NC[6a]2) +DB8 H01 H(CHHO) +DB8 H01A H(CHHO) +DB8 H01B H(CHHO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DB8 CAA OAV SINGLE n 1.424 0.0117 1.424 0.0117 -DB8 O02 CAX SINGLE n 1.363 0.0100 1.363 0.0100 -DB8 O02 C01 SINGLE n 1.424 0.0117 1.424 0.0117 -DB8 CAC NBH SINGLE n 1.469 0.0100 1.469 0.0100 -DB8 CAC CAM SINGLE n 1.519 0.0160 1.519 0.0160 -DB8 NAD CAG TRIPLE n 1.149 0.0200 1.149 0.0200 -DB8 CL1 CAY SINGLE n 1.731 0.0100 1.731 0.0100 -DB8 CL2 CAZ SINGLE n 1.734 0.0100 1.734 0.0100 -DB8 CAG CBA SINGLE n 1.440 0.0102 1.440 0.0102 -DB8 CAH CBA DOUBLE y 1.447 0.0174 1.447 0.0174 -DB8 CAH NAT SINGLE y 1.311 0.0100 1.311 0.0100 -DB8 CAI CAZ DOUBLE y 1.384 0.0100 1.384 0.0100 -DB8 CAI CAY SINGLE y 1.376 0.0100 1.376 0.0100 -DB8 CAJ CBB DOUBLE y 1.391 0.0100 1.391 0.0100 -DB8 CAJ CAX SINGLE y 1.386 0.0100 1.386 0.0100 -DB8 CAK CBD DOUBLE y 1.358 0.0100 1.358 0.0100 -DB8 CAK CBF SINGLE y 1.411 0.0100 1.411 0.0100 -DB8 CAL CBC DOUBLE y 1.361 0.0100 1.361 0.0100 -DB8 CAL CBG SINGLE y 1.417 0.0111 1.417 0.0111 -DB8 CAM CAN SINGLE n 1.512 0.0100 1.512 0.0100 -DB8 CAN OAW SINGLE n 1.432 0.0101 1.432 0.0101 -DB8 CAO NBI SINGLE n 1.462 0.0100 1.462 0.0100 -DB8 CAP NBH SINGLE n 1.469 0.0137 1.469 0.0137 -DB8 CAP CAR SINGLE n 1.509 0.0100 1.509 0.0100 -DB8 CAQ CAS SINGLE n 1.509 0.0100 1.509 0.0100 -DB8 CAQ NBH SINGLE n 1.469 0.0137 1.469 0.0137 -DB8 CAR NBI SINGLE n 1.457 0.0100 1.457 0.0100 -DB8 CAS NBI SINGLE n 1.457 0.0100 1.457 0.0100 -DB8 NAT CBF DOUBLE y 1.370 0.0100 1.370 0.0100 -DB8 NAU CBB SINGLE n 1.404 0.0200 1.404 0.0200 -DB8 NAU CBE SINGLE n 1.400 0.0200 1.400 0.0200 -DB8 OAV CBC SINGLE n 1.363 0.0100 1.363 0.0100 -DB8 OAW CBD SINGLE n 1.357 0.0100 1.357 0.0100 -DB8 CAX CAY DOUBLE y 1.392 0.0100 1.392 0.0100 -DB8 CAZ CBB SINGLE y 1.392 0.0100 1.392 0.0100 -DB8 CBA CBE SINGLE y 1.406 0.0100 1.406 0.0100 -DB8 CBC CBD SINGLE y 1.430 0.0100 1.430 0.0100 -DB8 CBE CBG DOUBLE y 1.425 0.0132 1.425 0.0132 -DB8 CBF CBG SINGLE y 1.421 0.0100 1.421 0.0100 -DB8 CAA HAA SINGLE n 1.089 0.0100 0.971 0.0157 -DB8 CAA HAAA SINGLE n 1.089 0.0100 0.971 0.0157 -DB8 CAA HAAB SINGLE n 1.089 0.0100 0.971 0.0157 -DB8 CAC HAC SINGLE n 1.089 0.0100 0.977 0.0152 -DB8 CAC HACA SINGLE n 1.089 0.0100 0.977 0.0152 -DB8 CAH HAH SINGLE n 1.082 0.0130 0.940 0.0102 -DB8 CAI HAI SINGLE n 1.082 0.0130 0.938 0.0142 -DB8 CAJ HAJ SINGLE n 1.082 0.0130 0.942 0.0200 -DB8 CAK HAK SINGLE n 1.082 0.0130 0.936 0.0100 -DB8 CAL HAL SINGLE n 1.082 0.0130 0.942 0.0140 -DB8 CAM HAM SINGLE n 1.089 0.0100 0.982 0.0148 -DB8 CAM HAMA SINGLE n 1.089 0.0100 0.982 0.0148 -DB8 CAN HAN SINGLE n 1.089 0.0100 0.979 0.0131 -DB8 CAN HANA SINGLE n 1.089 0.0100 0.979 0.0131 -DB8 CAO HAO SINGLE n 1.089 0.0100 0.975 0.0100 -DB8 CAO HAOA SINGLE n 1.089 0.0100 0.975 0.0100 -DB8 CAO HAOB SINGLE n 1.089 0.0100 0.975 0.0100 -DB8 CAP HAP SINGLE n 1.089 0.0100 0.978 0.0109 -DB8 CAP HAPA SINGLE n 1.089 0.0100 0.978 0.0109 -DB8 CAQ HAQ SINGLE n 1.089 0.0100 0.978 0.0109 -DB8 CAQ HAQA SINGLE n 1.089 0.0100 0.978 0.0109 -DB8 CAR HAR SINGLE n 1.089 0.0100 0.978 0.0109 -DB8 CAR HARA SINGLE n 1.089 0.0100 0.978 0.0109 -DB8 CAS HAS SINGLE n 1.089 0.0100 0.978 0.0109 -DB8 CAS HASA SINGLE n 1.089 0.0100 0.978 0.0109 -DB8 NAU HNAU SINGLE n 1.016 0.0100 0.897 0.0200 -DB8 C01 H01 SINGLE n 1.089 0.0100 0.971 0.0157 -DB8 C01 H01A SINGLE n 1.089 0.0100 0.971 0.0157 -DB8 C01 H01B SINGLE n 1.089 0.0100 0.971 0.0157 +DB8 CAA OAV SINGLE n 1.424 0.0142 1.424 0.0142 +DB8 O02 CAX SINGLE n 1.357 0.0100 1.357 0.0100 +DB8 O02 C01 SINGLE n 1.424 0.0142 1.424 0.0142 +DB8 CAC NBH SINGLE n 1.472 0.0176 1.472 0.0176 +DB8 CAC CAM SINGLE n 1.521 0.0110 1.521 0.0110 +DB8 NAD CAG TRIPLE n 1.143 0.0104 1.143 0.0104 +DB8 CL1 CAY SINGLE n 1.732 0.0100 1.732 0.0100 +DB8 CL2 CAZ SINGLE n 1.734 0.0100 1.734 0.0100 +DB8 CAG CBA SINGLE n 1.432 0.0100 1.432 0.0100 +DB8 CAH CBA DOUBLE y 1.453 0.0200 1.453 0.0200 +DB8 CAH NAT SINGLE y 1.311 0.0100 1.311 0.0100 +DB8 CAI CAZ DOUBLE y 1.388 0.0100 1.388 0.0100 +DB8 CAI CAY SINGLE y 1.375 0.0100 1.375 0.0100 +DB8 CAJ CBB DOUBLE y 1.395 0.0100 1.395 0.0100 +DB8 CAJ CAX SINGLE y 1.387 0.0100 1.387 0.0100 +DB8 CAK CBD DOUBLE y 1.364 0.0100 1.364 0.0100 +DB8 CAK CBF SINGLE y 1.415 0.0100 1.415 0.0100 +DB8 CAL CBC DOUBLE y 1.365 0.0100 1.365 0.0100 +DB8 CAL CBG SINGLE y 1.421 0.0100 1.421 0.0100 +DB8 CAM CAN SINGLE n 1.510 0.0108 1.510 0.0108 +DB8 CAN OAW SINGLE n 1.439 0.0123 1.439 0.0123 +DB8 CAO NBI SINGLE n 1.465 0.0124 1.465 0.0124 +DB8 CAP NBH SINGLE n 1.468 0.0110 1.468 0.0110 +DB8 CAP CAR SINGLE n 1.509 0.0132 1.509 0.0132 +DB8 CAQ CAS SINGLE n 1.509 0.0132 1.509 0.0132 +DB8 CAQ NBH SINGLE n 1.468 0.0110 1.468 0.0110 +DB8 CAR NBI SINGLE n 1.457 0.0200 1.457 0.0200 +DB8 CAS NBI SINGLE n 1.457 0.0200 1.457 0.0200 +DB8 NAT CBF DOUBLE y 1.379 0.0100 1.379 0.0100 +DB8 NAU CBB SINGLE n 1.417 0.0100 1.417 0.0100 +DB8 NAU CBE SINGLE n 1.363 0.0100 1.363 0.0100 +DB8 OAV CBC SINGLE n 1.363 0.0100 1.363 0.0100 +DB8 OAW CBD SINGLE n 1.356 0.0100 1.356 0.0100 +DB8 CAX CAY DOUBLE y 1.398 0.0100 1.398 0.0100 +DB8 CAZ CBB SINGLE y 1.393 0.0100 1.393 0.0100 +DB8 CBA CBE SINGLE y 1.405 0.0100 1.405 0.0100 +DB8 CBC CBD SINGLE y 1.430 0.0100 1.430 0.0100 +DB8 CBE CBG DOUBLE y 1.435 0.0100 1.435 0.0100 +DB8 CBF CBG SINGLE y 1.410 0.0100 1.410 0.0100 +DB8 CAA HAA SINGLE n 1.092 0.0100 0.971 0.0159 +DB8 CAA HAAA SINGLE n 1.092 0.0100 0.971 0.0159 +DB8 CAA HAAB SINGLE n 1.092 0.0100 0.971 0.0159 +DB8 CAC HAC SINGLE n 1.092 0.0100 0.978 0.0107 +DB8 CAC HACA SINGLE n 1.092 0.0100 0.978 0.0107 +DB8 CAH HAH SINGLE n 1.085 0.0150 0.951 0.0130 +DB8 CAI HAI SINGLE n 1.085 0.0150 0.932 0.0200 +DB8 CAJ HAJ SINGLE n 1.085 0.0150 0.951 0.0100 +DB8 CAK HAK SINGLE n 1.085 0.0150 0.940 0.0120 +DB8 CAL HAL SINGLE n 1.085 0.0150 0.950 0.0115 +DB8 CAM HAM SINGLE n 1.092 0.0100 0.982 0.0161 +DB8 CAM HAMA SINGLE n 1.092 0.0100 0.982 0.0161 +DB8 CAN HAN SINGLE n 1.092 0.0100 0.983 0.0200 +DB8 CAN HANA SINGLE n 1.092 0.0100 0.983 0.0200 +DB8 CAO HAO SINGLE n 1.092 0.0100 0.980 0.0200 +DB8 CAO HAOA SINGLE n 1.092 0.0100 0.980 0.0200 +DB8 CAO HAOB SINGLE n 1.092 0.0100 0.980 0.0200 +DB8 CAP HAP SINGLE n 1.092 0.0100 0.975 0.0100 +DB8 CAP HAPA SINGLE n 1.092 0.0100 0.975 0.0100 +DB8 CAQ HAQ SINGLE n 1.092 0.0100 0.975 0.0100 +DB8 CAQ HAQA SINGLE n 1.092 0.0100 0.975 0.0100 +DB8 CAR HAR SINGLE n 1.092 0.0100 0.975 0.0100 +DB8 CAR HARA SINGLE n 1.092 0.0100 0.975 0.0100 +DB8 CAS HAS SINGLE n 1.092 0.0100 0.975 0.0100 +DB8 CAS HASA SINGLE n 1.092 0.0100 0.975 0.0100 +DB8 NAU HNAU SINGLE n 1.013 0.0120 0.879 0.0194 +DB8 C01 H01 SINGLE n 1.092 0.0100 0.971 0.0159 +DB8 C01 H01A SINGLE n 1.092 0.0100 0.971 0.0159 +DB8 C01 H01B SINGLE n 1.092 0.0100 0.971 0.0159 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -171,125 +242,126 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DB8 OAV CAA HAA 109.428 1.50 -DB8 OAV CAA HAAA 109.428 1.50 -DB8 OAV CAA HAAB 109.428 1.50 -DB8 HAA CAA HAAA 109.509 1.50 -DB8 HAA CAA HAAB 109.509 1.50 -DB8 HAAA CAA HAAB 109.509 1.50 -DB8 CAX O02 C01 117.550 1.50 -DB8 NBH CAC CAM 114.142 2.66 -DB8 NBH CAC HAC 108.728 1.50 -DB8 NBH CAC HACA 108.728 1.50 -DB8 CAM CAC HAC 109.033 1.50 -DB8 CAM CAC HACA 109.033 1.50 -DB8 HAC CAC HACA 107.831 1.50 -DB8 NAD CAG CBA 177.968 1.50 -DB8 CBA CAH NAT 121.832 1.50 -DB8 CBA CAH HAH 119.180 1.50 -DB8 NAT CAH HAH 118.988 1.50 -DB8 CAZ CAI CAY 119.238 1.50 -DB8 CAZ CAI HAI 120.433 1.50 -DB8 CAY CAI HAI 120.329 1.50 -DB8 CBB CAJ CAX 119.971 1.50 -DB8 CBB CAJ HAJ 119.854 1.50 -DB8 CAX CAJ HAJ 120.174 1.50 -DB8 CBD CAK CBF 120.444 1.50 -DB8 CBD CAK HAK 119.851 1.50 -DB8 CBF CAK HAK 119.705 1.50 -DB8 CBC CAL CBG 120.406 1.50 -DB8 CBC CAL HAL 119.808 1.50 -DB8 CBG CAL HAL 119.785 1.50 -DB8 CAC CAM CAN 112.643 1.89 -DB8 CAC CAM HAM 109.199 1.59 -DB8 CAC CAM HAMA 109.199 1.59 -DB8 CAN CAM HAM 109.146 1.50 -DB8 CAN CAM HAMA 109.146 1.50 -DB8 HAM CAM HAMA 107.514 1.50 -DB8 CAM CAN OAW 106.976 1.50 -DB8 CAM CAN HAN 110.133 1.50 -DB8 CAM CAN HANA 110.133 1.50 -DB8 OAW CAN HAN 109.943 1.50 -DB8 OAW CAN HANA 109.943 1.50 -DB8 HAN CAN HANA 108.474 1.50 -DB8 NBI CAO HAO 109.526 1.50 -DB8 NBI CAO HAOA 109.526 1.50 -DB8 NBI CAO HAOB 109.526 1.50 -DB8 HAO CAO HAOA 109.428 1.50 -DB8 HAO CAO HAOB 109.428 1.50 -DB8 HAOA CAO HAOB 109.428 1.50 -DB8 NBH CAP CAR 110.891 1.50 -DB8 NBH CAP HAP 109.491 1.50 -DB8 NBH CAP HAPA 109.491 1.50 -DB8 CAR CAP HAP 109.532 1.50 -DB8 CAR CAP HAPA 109.532 1.50 -DB8 HAP CAP HAPA 108.187 1.50 -DB8 CAS CAQ NBH 110.891 1.50 -DB8 CAS CAQ HAQ 109.532 1.50 -DB8 CAS CAQ HAQA 109.532 1.50 -DB8 NBH CAQ HAQ 109.491 1.50 -DB8 NBH CAQ HAQA 109.491 1.50 -DB8 HAQ CAQ HAQA 108.187 1.50 -DB8 CAP CAR NBI 110.810 1.50 -DB8 CAP CAR HAR 109.532 1.50 -DB8 CAP CAR HARA 109.532 1.50 -DB8 NBI CAR HAR 109.480 1.50 -DB8 NBI CAR HARA 109.480 1.50 -DB8 HAR CAR HARA 108.187 1.50 -DB8 CAQ CAS NBI 110.810 1.50 -DB8 CAQ CAS HAS 109.532 1.50 -DB8 CAQ CAS HASA 109.532 1.50 -DB8 NBI CAS HAS 109.480 1.50 -DB8 NBI CAS HASA 109.480 1.50 -DB8 HAS CAS HASA 108.187 1.50 -DB8 CAH NAT CBF 116.914 1.50 -DB8 CBB NAU CBE 126.124 3.00 -DB8 CBB NAU HNAU 116.408 2.39 -DB8 CBE NAU HNAU 117.467 1.97 -DB8 CAA OAV CBC 117.238 1.50 -DB8 CAN OAW CBD 117.543 1.50 -DB8 O02 CAX CAJ 123.713 1.50 -DB8 O02 CAX CAY 117.019 1.50 -DB8 CAJ CAX CAY 119.269 1.50 -DB8 CL1 CAY CAI 119.223 1.50 -DB8 CL1 CAY CAX 119.154 1.50 -DB8 CAI CAY CAX 121.623 1.50 -DB8 CL2 CAZ CAI 119.113 1.50 -DB8 CL2 CAZ CBB 120.316 1.53 -DB8 CAI CAZ CBB 120.570 1.59 -DB8 CAG CBA CAH 117.151 3.00 -DB8 CAG CBA CBE 122.176 2.35 -DB8 CAH CBA CBE 120.674 1.50 -DB8 CAJ CBB NAU 119.898 2.70 -DB8 CAJ CBB CAZ 119.329 1.81 -DB8 NAU CBB CAZ 120.773 1.50 -DB8 CAL CBC OAV 125.540 1.50 -DB8 CAL CBC CBD 120.045 1.50 -DB8 OAV CBC CBD 114.415 1.50 -DB8 CAK CBD OAW 125.793 1.50 -DB8 CAK CBD CBC 120.146 1.50 -DB8 OAW CBD CBC 114.062 1.50 -DB8 NAU CBE CBA 119.591 2.76 -DB8 NAU CBE CBG 121.341 1.50 -DB8 CBA CBE CBG 119.067 1.50 -DB8 CAK CBF NAT 117.430 1.50 -DB8 CAK CBF CBG 119.510 1.50 -DB8 NAT CBF CBG 123.060 1.50 -DB8 CAL CBG CBE 122.098 1.55 -DB8 CAL CBG CBF 119.449 1.50 -DB8 CBE CBG CBF 118.453 1.50 -DB8 CAC NBH CAP 110.623 1.50 -DB8 CAC NBH CAQ 110.623 1.50 -DB8 CAP NBH CAQ 108.582 1.50 -DB8 CAO NBI CAR 110.746 1.50 -DB8 CAO NBI CAS 110.746 1.50 -DB8 CAR NBI CAS 109.130 1.50 -DB8 O02 C01 H01 109.428 1.50 -DB8 O02 C01 H01A 109.428 1.50 -DB8 O02 C01 H01B 109.428 1.50 -DB8 H01 C01 H01A 109.509 1.50 -DB8 H01 C01 H01B 109.509 1.50 -DB8 H01A C01 H01B 109.509 1.50 +DB8 OAV CAA HAA 109.437 1.50 +DB8 OAV CAA HAAA 109.437 1.50 +DB8 OAV CAA HAAB 109.437 1.50 +DB8 HAA CAA HAAA 109.501 1.55 +DB8 HAA CAA HAAB 109.501 1.55 +DB8 HAAA CAA HAAB 109.501 1.55 +DB8 CAX O02 C01 117.425 1.50 +DB8 NBH CAC CAM 113.103 3.00 +DB8 NBH CAC HAC 108.786 1.50 +DB8 NBH CAC HACA 108.786 1.50 +DB8 CAM CAC HAC 109.159 1.50 +DB8 CAM CAC HACA 109.159 1.50 +DB8 HAC CAC HACA 107.914 1.50 +DB8 NAD CAG CBA 180.000 3.00 +DB8 CBA CAH NAT 125.386 1.50 +DB8 CBA CAH HAH 117.752 1.50 +DB8 NAT CAH HAH 116.862 1.50 +DB8 CAZ CAI CAY 119.495 1.50 +DB8 CAZ CAI HAI 120.317 1.50 +DB8 CAY CAI HAI 120.188 1.50 +DB8 CBB CAJ CAX 121.048 1.50 +DB8 CBB CAJ HAJ 119.207 1.52 +DB8 CAX CAJ HAJ 119.746 1.50 +DB8 CBD CAK CBF 120.379 1.50 +DB8 CBD CAK HAK 120.062 1.50 +DB8 CBF CAK HAK 119.558 1.50 +DB8 CBC CAL CBG 120.751 1.50 +DB8 CBC CAL HAL 119.407 1.50 +DB8 CBG CAL HAL 119.842 1.50 +DB8 CAC CAM CAN 112.150 2.10 +DB8 CAC CAM HAM 109.251 1.50 +DB8 CAC CAM HAMA 109.251 1.50 +DB8 CAN CAM HAM 109.014 1.50 +DB8 CAN CAM HAMA 109.014 1.50 +DB8 HAM CAM HAMA 107.727 1.50 +DB8 CAM CAN OAW 106.865 1.50 +DB8 CAM CAN HAN 110.512 1.50 +DB8 CAM CAN HANA 110.512 1.50 +DB8 OAW CAN HAN 109.949 1.50 +DB8 OAW CAN HANA 109.949 1.50 +DB8 HAN CAN HANA 108.429 1.50 +DB8 NBI CAO HAO 109.514 1.50 +DB8 NBI CAO HAOA 109.514 1.50 +DB8 NBI CAO HAOB 109.514 1.50 +DB8 HAO CAO HAOA 109.444 1.72 +DB8 HAO CAO HAOB 109.444 1.72 +DB8 HAOA CAO HAOB 109.444 1.72 +DB8 NBH CAP CAR 110.921 1.50 +DB8 NBH CAP HAP 109.441 1.50 +DB8 NBH CAP HAPA 109.441 1.50 +DB8 CAR CAP HAP 109.518 1.50 +DB8 CAR CAP HAPA 109.518 1.50 +DB8 HAP CAP HAPA 108.210 1.50 +DB8 CAS CAQ NBH 110.921 1.50 +DB8 CAS CAQ HAQ 109.518 1.50 +DB8 CAS CAQ HAQA 109.518 1.50 +DB8 NBH CAQ HAQ 109.441 1.50 +DB8 NBH CAQ HAQA 109.441 1.50 +DB8 HAQ CAQ HAQA 108.210 1.50 +DB8 CAP CAR NBI 110.944 1.50 +DB8 CAP CAR HAR 109.518 1.50 +DB8 CAP CAR HARA 109.518 1.50 +DB8 NBI CAR HAR 109.438 1.50 +DB8 NBI CAR HARA 109.438 1.50 +DB8 HAR CAR HARA 108.210 1.50 +DB8 CAQ CAS NBI 110.944 1.50 +DB8 CAQ CAS HAS 109.518 1.50 +DB8 CAQ CAS HASA 109.518 1.50 +DB8 NBI CAS HAS 109.438 1.50 +DB8 NBI CAS HASA 109.438 1.50 +DB8 HAS CAS HASA 108.210 1.50 +DB8 CAH NAT CBF 117.191 1.50 +DB8 CBB NAU CBE 127.125 2.08 +DB8 CBB NAU HNAU 115.720 1.50 +DB8 CBE NAU HNAU 117.155 1.50 +DB8 CAA OAV CBC 117.034 1.50 +DB8 CAN OAW CBD 117.422 1.50 +DB8 O02 CAX CAJ 124.300 1.50 +DB8 O02 CAX CAY 117.148 1.50 +DB8 CAJ CAX CAY 118.552 1.50 +DB8 CL1 CAY CAI 119.457 1.50 +DB8 CL1 CAY CAX 119.305 1.50 +DB8 CAI CAY CAX 121.238 1.50 +DB8 CL2 CAZ CAI 118.732 1.50 +DB8 CL2 CAZ CBB 120.598 1.50 +DB8 CAI CAZ CBB 120.669 1.50 +DB8 CAG CBA CAH 116.091 1.50 +DB8 CAG CBA CBE 124.290 1.50 +DB8 CAH CBA CBE 119.619 1.50 +DB8 CAJ CBB NAU 118.494 1.50 +DB8 CAJ CBB CAZ 118.998 1.50 +DB8 NAU CBB CAZ 122.508 1.50 +DB8 CAL CBC OAV 125.463 1.50 +DB8 CAL CBC CBD 120.127 1.50 +DB8 OAV CBC CBD 114.410 1.50 +DB8 CAK CBD OAW 125.675 1.50 +DB8 CAK CBD CBC 120.133 1.50 +DB8 OAW CBD CBC 114.193 1.50 +DB8 NAU CBE CBA 124.428 1.50 +DB8 NAU CBE CBG 119.229 1.50 +DB8 CBA CBE CBG 116.343 1.50 +DB8 CAK CBF NAT 116.851 1.50 +DB8 CAK CBF CBG 119.740 1.50 +DB8 NAT CBF CBG 123.409 1.50 +DB8 CAL CBG CBE 123.077 2.12 +DB8 CAL CBG CBF 118.870 1.50 +DB8 CBE CBG CBF 118.053 1.50 +DB8 CAC NBH CAP 110.538 1.97 +DB8 CAC NBH CAQ 110.538 1.97 +DB8 CAP NBH CAQ 108.598 1.50 +DB8 CAO NBI CAR 110.681 1.50 +DB8 CAO NBI CAS 110.681 1.50 +DB8 CAR NBI CAS 109.327 1.83 +DB8 O02 C01 H01 109.437 1.50 +DB8 O02 C01 H01A 109.437 1.50 +DB8 O02 C01 H01B 109.437 1.50 +DB8 H01 C01 H01A 109.501 1.55 +DB8 H01 C01 H01B 109.501 1.55 +DB8 H01A C01 H01B 109.501 1.55 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -300,42 +372,42 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DB8 sp3_sp3_35 HAA CAA OAV CBC -60.000 10.0 3 -DB8 const_40 CBF CAK CBD OAW 180.000 10.0 2 -DB8 const_62 CBD CAK CBF NAT 180.000 10.0 2 -DB8 const_48 CBG CAL CBC OAV 180.000 10.0 2 -DB8 const_52 CBC CAL CBG CBE 180.000 10.0 2 -DB8 sp3_sp3_57 CAC CAM CAN OAW 180.000 10.0 3 -DB8 sp3_sp3_66 CAM CAN OAW CBD 180.000 10.0 3 -DB8 sp3_sp3_70 HAO CAO NBI CAR -60.000 10.0 3 -DB8 sp3_sp3_75 NBH CAP CAR NBI 180.000 10.0 3 -DB8 sp3_sp3_2 CAR CAP NBH CAC 180.000 10.0 3 -DB8 sp3_sp3_13 NBH CAQ CAS NBI 60.000 10.0 3 -DB8 sp3_sp3_8 CAS CAQ NBH CAC 60.000 10.0 3 -DB8 sp3_sp3_29 CAP CAR NBI CAO 180.000 10.0 3 -DB8 sp3_sp3_23 CAQ CAS NBI CAO 60.000 10.0 3 -DB8 const_18 CAK CBF NAT CAH 180.000 10.0 2 -DB8 sp2_sp2_1 CAJ CAX O02 C01 180.000 5.0 2 -DB8 sp3_sp3_39 H01 C01 O02 CAX -60.000 10.0 3 -DB8 sp2_sp2_3 CAJ CBB NAU CBE 180.000 5.0 2 -DB8 sp2_sp2_7 CBA CBE NAU CBB 180.000 5.0 2 -DB8 sp2_sp2_11 CAL CBC OAV CAA 180.000 5.0 2 -DB8 sp2_sp2_13 CAK CBD OAW CAN 180.000 5.0 2 -DB8 const_38 O02 CAX CAY CL1 0.000 10.0 2 -DB8 const_26 CL2 CAZ CBB NAU 0.000 10.0 2 -DB8 const_sp2_sp2_8 CAG CBA CBE NAU 0.000 5.0 2 -DB8 const_46 OAV CBC CBD OAW 0.000 10.0 2 -DB8 sp3_sp3_48 NBH CAC CAM CAN 180.000 10.0 3 -DB8 sp3_sp3_43 CAM CAC NBH CAP -60.000 10.0 3 -DB8 const_12 NAU CBE CBG CAL 0.000 10.0 2 -DB8 const_13 CAK CBF CBG CAL 0.000 10.0 2 -DB8 other_tor_1 NAD CAG CBA CAH 90.000 10.0 1 -DB8 const_55 CBA CAH NAT CBF 0.000 10.0 2 -DB8 const_sp2_sp2_2 NAT CAH CBA CAG 180.000 5.0 2 -DB8 const_58 CAZ CAI CAY CL1 180.000 10.0 2 -DB8 const_20 CAY CAI CAZ CL2 180.000 10.0 2 -DB8 const_32 CBB CAJ CAX O02 180.000 10.0 2 -DB8 const_28 CAX CAJ CBB NAU 180.000 10.0 2 +DB8 sp2_sp3_1 HAA CAA OAV CBC -60.000 20.0 3 +DB8 const_0 CBF CAK CBD OAW 180.000 0.0 1 +DB8 const_1 CBD CAK CBF NAT 180.000 0.0 1 +DB8 const_2 CBG CAL CBC OAV 180.000 0.0 1 +DB8 const_3 CBC CAL CBG CBE 180.000 0.0 1 +DB8 sp3_sp3_1 CAC CAM CAN OAW 180.000 10.0 3 +DB8 sp2_sp3_2 CAM CAN OAW CBD 180.000 20.0 3 +DB8 sp3_sp3_2 HAO CAO NBI CAR -60.000 10.0 3 +DB8 sp3_sp3_3 NBH CAP CAR NBI 180.000 10.0 3 +DB8 sp3_sp3_4 CAR CAP NBH CAC 180.000 10.0 3 +DB8 sp3_sp3_5 NBH CAQ CAS NBI 60.000 10.0 3 +DB8 sp3_sp3_6 CAS CAQ NBH CAC 60.000 10.0 3 +DB8 sp3_sp3_7 CAP CAR NBI CAO 180.000 10.0 3 +DB8 sp3_sp3_8 CAQ CAS NBI CAO 60.000 10.0 3 +DB8 const_4 CAK CBF NAT CAH 180.000 0.0 1 +DB8 sp2_sp2_1 CAJ CAX O02 C01 180.000 5.0 2 +DB8 sp2_sp3_3 H01 C01 O02 CAX -60.000 20.0 3 +DB8 sp2_sp2_2 CAJ CBB NAU CBE 180.000 5.0 2 +DB8 sp2_sp2_3 CBA CBE NAU CBB 180.000 5.0 2 +DB8 sp2_sp2_4 CAL CBC OAV CAA 180.000 5.0 2 +DB8 sp2_sp2_5 CAK CBD OAW CAN 180.000 5.0 2 +DB8 const_5 O02 CAX CAY CL1 0.000 0.0 1 +DB8 const_6 CL2 CAZ CBB NAU 0.000 0.0 1 +DB8 const_7 CAG CBA CBE NAU 0.000 0.0 1 +DB8 const_8 OAV CBC CBD OAW 0.000 0.0 1 +DB8 sp3_sp3_9 NBH CAC CAM CAN 180.000 10.0 3 +DB8 sp3_sp3_10 CAM CAC NBH CAP -60.000 10.0 3 +DB8 const_9 NAU CBE CBG CAL 0.000 0.0 1 +DB8 const_10 CAK CBF CBG CAL 0.000 0.0 1 +DB8 const_11 CBA CAH NAT CBF 0.000 0.0 1 +DB8 const_12 NAT CAH CBA CAG 180.000 0.0 1 +DB8 const_13 CAZ CAI CAY CL1 180.000 0.0 1 +DB8 const_14 CAY CAI CAZ CL2 180.000 0.0 1 +DB8 const_15 CBB CAJ CAX O02 180.000 0.0 1 +DB8 const_16 CAX CAJ CBB NAU 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -344,65 +416,104 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -DB8 chir_1 NBH CAP CAQ CAC both -DB8 chir_2 NBI CAR CAS CAO both +DB8 chir_1 NBH CAP CAQ CAC both +DB8 chir_2 NBI CAR CAS CAO both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DB8 plan-1 CAG 0.020 -DB8 plan-1 CAH 0.020 -DB8 plan-1 CAK 0.020 -DB8 plan-1 CAL 0.020 -DB8 plan-1 CBA 0.020 -DB8 plan-1 CBC 0.020 -DB8 plan-1 CBD 0.020 -DB8 plan-1 CBE 0.020 -DB8 plan-1 CBF 0.020 -DB8 plan-1 CBG 0.020 -DB8 plan-1 HAH 0.020 -DB8 plan-1 HAK 0.020 -DB8 plan-1 HAL 0.020 -DB8 plan-1 NAT 0.020 -DB8 plan-1 NAU 0.020 -DB8 plan-1 OAV 0.020 -DB8 plan-1 OAW 0.020 -DB8 plan-2 CAI 0.020 -DB8 plan-2 CAJ 0.020 -DB8 plan-2 CAX 0.020 -DB8 plan-2 CAY 0.020 -DB8 plan-2 CAZ 0.020 -DB8 plan-2 CBB 0.020 -DB8 plan-2 CL1 0.020 -DB8 plan-2 CL2 0.020 -DB8 plan-2 HAI 0.020 -DB8 plan-2 HAJ 0.020 -DB8 plan-2 NAU 0.020 -DB8 plan-2 O02 0.020 -DB8 plan-3 CBB 0.020 -DB8 plan-3 CBE 0.020 -DB8 plan-3 HNAU 0.020 -DB8 plan-3 NAU 0.020 +DB8 plan-1 CAK 0.020 +DB8 plan-1 CAL 0.020 +DB8 plan-1 CBC 0.020 +DB8 plan-1 CBD 0.020 +DB8 plan-1 CBE 0.020 +DB8 plan-1 CBF 0.020 +DB8 plan-1 CBG 0.020 +DB8 plan-1 HAK 0.020 +DB8 plan-1 HAL 0.020 +DB8 plan-1 NAT 0.020 +DB8 plan-1 OAV 0.020 +DB8 plan-1 OAW 0.020 +DB8 plan-2 CAG 0.020 +DB8 plan-2 CAH 0.020 +DB8 plan-2 CAK 0.020 +DB8 plan-2 CAL 0.020 +DB8 plan-2 CBA 0.020 +DB8 plan-2 CBE 0.020 +DB8 plan-2 CBF 0.020 +DB8 plan-2 CBG 0.020 +DB8 plan-2 HAH 0.020 +DB8 plan-2 NAT 0.020 +DB8 plan-2 NAU 0.020 +DB8 plan-3 CAI 0.020 +DB8 plan-3 CAJ 0.020 +DB8 plan-3 CAX 0.020 +DB8 plan-3 CAY 0.020 +DB8 plan-3 CAZ 0.020 +DB8 plan-3 CBB 0.020 +DB8 plan-3 CL1 0.020 +DB8 plan-3 CL2 0.020 +DB8 plan-3 HAI 0.020 +DB8 plan-3 HAJ 0.020 +DB8 plan-3 NAU 0.020 +DB8 plan-3 O02 0.020 +DB8 plan-4 CBB 0.020 +DB8 plan-4 CBE 0.020 +DB8 plan-4 HNAU 0.020 +DB8 plan-4 NAU 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DB8 ring-1 CAK YES +DB8 ring-1 CAL YES +DB8 ring-1 CBC YES +DB8 ring-1 CBD YES +DB8 ring-1 CBF YES +DB8 ring-1 CBG YES +DB8 ring-2 CAP NO +DB8 ring-2 CAQ NO +DB8 ring-2 CAR NO +DB8 ring-2 CAS NO +DB8 ring-2 NBH NO +DB8 ring-2 NBI NO +DB8 ring-3 CAH YES +DB8 ring-3 NAT YES +DB8 ring-3 CBA YES +DB8 ring-3 CBE YES +DB8 ring-3 CBF YES +DB8 ring-3 CBG YES +DB8 ring-4 CAI YES +DB8 ring-4 CAJ YES +DB8 ring-4 CAX YES +DB8 ring-4 CAY YES +DB8 ring-4 CAZ YES +DB8 ring-4 CBB YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -DB8 SMILES ACDLabs 12.01 Clc1c(OC)cc(c(Cl)c1)Nc4c(C#N)cnc3cc(OCCCN2CCN(CC2)C)c(OC)cc34 -DB8 InChI InChI 1.03 InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31) -DB8 InChIKey InChI 1.03 UBPYILGKFZZVDX-UHFFFAOYSA-N -DB8 SMILES_CANONICAL CACTVS 3.370 COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl -DB8 SMILES CACTVS 3.370 COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl -DB8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 CN1CCN(CC1)CCCOc2cc3c(cc2OC)c(c(cn3)C#N)Nc4cc(c(cc4Cl)Cl)OC -DB8 SMILES "OpenEye OEToolkits" 1.7.2 CN1CCN(CC1)CCCOc2cc3c(cc2OC)c(c(cn3)C#N)Nc4cc(c(cc4Cl)Cl)OC +DB8 SMILES ACDLabs 12.01 "Clc1c(OC)cc(c(Cl)c1)Nc4c(C#N)cnc3cc(OCCCN2CCN(CC2)C)c(OC)cc34" +DB8 InChI InChI 1.03 "InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)" +DB8 InChIKey InChI 1.03 UBPYILGKFZZVDX-UHFFFAOYSA-N +DB8 SMILES_CANONICAL CACTVS 3.370 "COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl" +DB8 SMILES CACTVS 3.370 "COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl" +DB8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CN1CCN(CC1)CCCOc2cc3c(cc2OC)c(c(cn3)C#N)Nc4cc(c(cc4Cl)Cl)OC" +DB8 SMILES "OpenEye OEToolkits" 1.7.2 "CN1CCN(CC1)CCCOc2cc3c(cc2OC)c(c(cn3)C#N)Nc4cc(c(cc4Cl)Cl)OC" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DB8 acedrg 243 "dictionary generator" -DB8 acedrg_database 11 "data source" -DB8 rdkit 2017.03.2 "Chemoinformatics tool" -DB8 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DB8 acedrg 326 "dictionary generator" +DB8 acedrg_database 12 "data source" +DB8 rdkit 2023.03.3 "Chemoinformatics tool" +DB8 servalcat 0.4.120 'optimization tool' diff --git a/d/DGZ.cif b/d/DGZ.cif index 7337725ae..eccb1e54f 100644 --- a/d/DGZ.cif +++ b/d/DGZ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,317 +7,463 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DGZ DGZ N-((2R,3S,6S,18S,21S)-2-amino-18-(4-benzoylbenzyl)-21-carbamoyl-3-hydroxy-6-(naphthalen-2-ylmethyl)-4,7,16,19-tetraoxo-1-phenyl-11,14-dioxa-5,8,17,20-tetraazapentacosan-25-yl)hex-5-ynamide NON-POLYMER 142 74 . -# +DGZ DGZ "N-((2R,3S,6S,18S,21S)-2-amino-18-(4-benzoylbenzyl)-21-carbamoyl-3-hydroxy-6-(naphthalen-2-ylmethyl)-4,7,16,19-tetraoxo-1-phenyl-11,14-dioxa-5,8,17,20-tetraazapentacosan-25-yl)hex-5-ynamide" NON-POLYMER 141 74 . + data_comp_DGZ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DGZ C1 C CSP 0 77.585 64.954 33.183 -DGZ N1 N NH1 0 83.616 65.175 32.096 -DGZ O1 O O 0 83.712 64.696 34.289 -DGZ C2 C CSP 0 78.713 65.202 32.938 -DGZ N2 N NH1 0 88.971 62.775 28.518 -DGZ O2 O O 0 89.560 60.648 28.015 -DGZ C3 C CH2 0 80.141 65.517 32.679 -DGZ N3 N NH1 0 91.863 63.232 28.493 -DGZ O3 O O 0 90.030 67.231 34.123 -DGZ C4 C CH2 0 80.866 66.001 33.924 -DGZ N4 N NH1 0 89.308 70.115 29.212 -DGZ O4 O O 0 94.021 62.617 28.856 -DGZ C5 C CH2 0 82.274 66.501 33.650 -DGZ N5 N NH1 0 87.426 72.895 30.458 -DGZ O5 O O2 0 93.912 65.697 28.816 -DGZ C6 C C 0 83.257 65.379 33.373 -DGZ N6 N NT2 0 82.706 73.142 29.571 -DGZ O6 O O2 0 91.622 68.521 28.717 -DGZ C7 C CH2 0 84.591 64.186 31.652 -DGZ N7 N NT3 1 88.313 63.959 25.719 -DGZ O7 O O 0 87.699 70.149 30.797 -DGZ C8 C CH2 0 85.036 64.400 30.217 -DGZ O8 O O 0 86.759 72.785 28.300 -DGZ C9 C CH2 0 86.252 63.576 29.849 -DGZ O9 O OH1 0 84.875 74.759 29.112 -DGZ C10 C CH2 0 86.720 63.787 28.415 -DGZ O10 O O 0 87.410 61.810 25.695 -DGZ C11 C CH1 0 87.655 62.694 27.896 -DGZ C12 C C 0 89.840 61.752 28.482 -DGZ C13 C CH1 0 91.260 62.004 29.008 -DGZ C14 C CH2 0 91.298 61.953 30.544 -DGZ C15 C CR6 0 90.769 63.172 31.262 -DGZ C16 C CR16 0 89.481 63.191 31.785 -DGZ C17 C CR16 0 88.992 64.301 32.458 -DGZ C18 C CR6 0 89.791 65.431 32.632 -DGZ C19 C C 0 89.288 66.635 33.352 -DGZ C20 C CR6 0 87.895 67.126 33.149 -DGZ C21 C CR16 0 87.147 67.570 34.238 -DGZ C22 C CR16 0 85.851 68.031 34.059 -DGZ C23 C CR16 0 85.290 68.057 32.799 -DGZ C24 C CR16 0 86.020 67.617 31.712 -DGZ C25 C CR16 0 87.318 67.157 31.880 -DGZ C26 C CR16 0 91.087 65.413 32.119 -DGZ C27 C CR16 0 91.566 64.295 31.452 -DGZ C28 C C 0 93.186 63.420 28.442 -DGZ C29 C CH2 0 93.660 64.720 27.817 -DGZ C30 C CH2 0 92.803 66.503 29.202 -DGZ C31 C CH2 0 92.720 67.706 28.315 -DGZ C32 C CH2 0 90.387 68.198 28.083 -DGZ C33 C CH2 0 89.248 68.683 28.947 -DGZ C34 C C 0 88.531 70.737 30.109 -DGZ C35 C CH1 0 88.720 72.250 30.256 -DGZ C36 C CH2 0 89.680 72.572 31.410 -DGZ C37 C CR6 0 91.047 71.947 31.271 -DGZ C38 C CR16 0 91.987 72.492 30.362 -DGZ C39 C CR16 0 93.231 71.945 30.213 -DGZ C40 C CR66 0 93.615 70.811 30.967 -DGZ C41 C CR16 0 94.903 70.206 30.846 -DGZ C42 C CR16 0 95.234 69.115 31.591 -DGZ C43 C CR16 0 94.307 68.563 32.497 -DGZ C44 C CR16 0 93.068 69.114 32.639 -DGZ C45 C CR66 0 92.682 70.251 31.884 -DGZ C46 C CR16 0 91.402 70.848 32.008 -DGZ C47 C C 0 86.531 73.063 29.476 -DGZ C48 C CH1 0 85.150 73.579 29.855 -DGZ C49 C CH1 0 84.044 72.523 29.622 -DGZ C50 C CH2 0 84.092 71.394 30.668 -DGZ C51 C CR6 0 83.210 70.214 30.326 -DGZ C52 C CR16 0 81.993 70.021 30.970 -DGZ C53 C CR16 0 81.185 68.936 30.653 -DGZ C54 C CR16 0 81.583 68.033 29.688 -DGZ C55 C CR16 0 82.787 68.211 29.041 -DGZ C56 C CR16 0 83.596 69.295 29.357 -DGZ C57 C C 0 87.767 62.750 26.371 -DGZ H1 H H 0 76.696 64.720 33.431 -DGZ HN1 H H 0 83.230 65.664 31.484 -DGZ HN2 H H 0 89.198 63.508 28.931 -DGZ H3 H H 0 80.193 66.211 31.984 -DGZ H3A H H 0 80.587 64.712 32.336 -DGZ HN3 H H 0 91.337 63.867 28.212 -DGZ H4 H H 0 80.909 65.265 34.570 -DGZ H4A H H 0 80.345 66.725 34.330 -DGZ HN4 H H 0 89.890 70.579 28.755 -DGZ H5 H H 0 82.586 67.009 34.429 -DGZ H5A H H 0 82.252 67.113 32.884 -DGZ HN5 H H 0 87.232 73.186 31.258 -DGZ HN6 H H 0 82.142 72.624 29.121 -DGZ HN6A H H 0 82.379 73.258 30.388 -DGZ H7 H H 0 84.198 63.292 31.737 -DGZ H7A H H 0 85.376 64.226 32.239 -DGZ HN7 H H 0 88.773 63.713 24.984 -DGZ HN7A H H 0 88.859 64.380 26.299 -DGZ H12 H H 0 87.628 64.498 25.491 -DGZ H8 H H 0 85.243 65.350 30.085 -DGZ H8A H H 0 84.297 64.166 29.616 -DGZ H9 H H 0 86.042 62.626 29.977 -DGZ H9A H H 0 86.987 63.804 30.456 -DGZ HO9 H H 0 84.410 75.288 29.584 -DGZ H10 H H 0 87.181 64.650 28.360 -DGZ H10A H H 0 85.931 63.832 27.834 -DGZ H11 H H 0 87.256 61.819 28.135 -DGZ H13 H H 0 91.815 61.252 28.683 -DGZ H14 H H 0 92.227 61.813 30.822 -DGZ H14A H H 0 90.785 61.172 30.841 -DGZ H16 H H 0 88.927 62.436 31.674 -DGZ H17 H H 0 88.114 64.290 32.795 -DGZ H21 H H 0 87.522 67.557 35.101 -DGZ H22 H H 0 85.352 68.329 34.802 -DGZ H23 H H 0 84.407 68.369 32.680 -DGZ H24 H H 0 85.637 67.635 30.850 -DGZ H25 H H 0 87.807 66.862 31.133 -DGZ H26 H H 0 91.644 66.164 32.227 -DGZ H27 H H 0 92.443 64.301 31.110 -DGZ H29 H H 0 94.492 64.555 27.310 -DGZ H29A H H 0 92.981 65.058 27.182 -DGZ H30 H H 0 92.914 66.790 30.135 -DGZ H30A H H 0 91.970 65.986 29.139 -DGZ H31 H H 0 93.553 68.222 28.381 -DGZ H31A H H 0 92.610 67.423 27.379 -DGZ H32 H H 0 90.313 67.227 27.955 -DGZ H32A H H 0 90.343 68.629 27.203 -DGZ H33 H H 0 88.395 68.484 28.503 -DGZ H33A H H 0 89.269 68.207 29.806 -DGZ H35 H H 0 89.114 72.602 29.422 -DGZ H36 H H 0 89.274 72.268 32.249 -DGZ H36A H H 0 89.784 73.545 31.467 -DGZ H38 H H 0 91.747 73.246 29.852 -DGZ H39 H H 0 93.839 72.326 29.602 -DGZ H41 H H 0 95.531 70.568 30.241 -DGZ H42 H H 0 96.089 68.725 31.500 -DGZ H43 H H 0 94.546 67.807 33.008 -DGZ H44 H H 0 92.457 68.735 33.250 -DGZ H46 H H 0 90.784 70.481 32.611 -DGZ H48 H H 0 85.148 73.810 30.816 -DGZ H49 H H 0 84.213 72.110 28.738 -DGZ H50 H H 0 83.817 71.756 31.537 -DGZ H50A H H 0 85.016 71.077 30.757 -DGZ H52 H H 0 81.713 70.634 31.631 -DGZ H53 H H 0 80.361 68.817 31.098 -DGZ H54 H H 0 81.034 67.296 29.473 -DGZ H55 H H 0 83.063 67.595 28.381 -DGZ H56 H H 0 84.419 69.410 28.909 +DGZ C1 C1 C CSP 0 77.684 66.296 32.785 +DGZ N1 N1 N NH1 0 83.622 65.562 32.444 +DGZ O1 O1 O O 0 83.812 65.075 34.644 +DGZ C2 C2 C CSP 0 78.851 66.448 32.733 +DGZ N2 N2 N NH1 0 88.779 63.105 28.508 +DGZ O2 O2 O O 0 89.420 61.012 27.878 +DGZ C3 C3 C CH2 0 80.301 66.642 32.668 +DGZ N3 N3 N NH1 0 91.730 63.523 28.586 +DGZ O3 O3 O O 0 90.285 66.951 34.681 +DGZ C4 C4 C CH2 0 80.967 66.622 34.050 +DGZ N4 N4 N NH1 0 88.739 70.155 28.529 +DGZ O4 O4 O O 0 93.929 62.868 28.640 +DGZ C5 C5 C CH2 0 82.456 66.963 34.079 +DGZ N5 N5 N NH1 0 87.241 72.368 30.419 +DGZ O5 O5 O O2 0 93.700 66.054 28.823 +DGZ C6 C6 C C 0 83.349 65.788 33.742 +DGZ N6 N6 N N32 0 82.619 72.103 29.379 +DGZ O6 O6 O O2 0 90.903 68.275 28.849 +DGZ C7 C7 C CH2 0 84.493 64.521 31.903 +DGZ N7 N7 N NH2 0 88.281 64.327 25.908 +DGZ O7 O7 O O 0 88.488 69.646 30.732 +DGZ C8 C8 C CH2 0 85.036 64.845 30.507 +DGZ O8 O8 O O 0 86.718 73.148 28.331 +DGZ C9 C9 C CH2 0 85.955 63.784 29.902 +DGZ O9 O9 O OH1 0 84.412 74.193 29.365 +DGZ C10 C10 C CH2 0 86.495 64.112 28.499 +DGZ O10 O10 O O 0 87.004 62.495 25.638 +DGZ C11 C11 C CH1 0 87.459 63.078 27.891 +DGZ C12 C12 C C 0 89.671 62.098 28.425 +DGZ C13 C13 C CH1 0 91.092 62.271 28.986 +DGZ C14 C14 C CH2 0 91.128 62.050 30.519 +DGZ C15 C15 C CR6 0 90.673 63.199 31.393 +DGZ C16 C16 C CR16 0 89.353 63.307 31.813 +DGZ C17 C17 C CR16 0 88.933 64.363 32.603 +DGZ C18 C18 C CR6 0 89.834 65.327 33.051 +DGZ C19 C19 C C 0 89.453 66.507 33.894 +DGZ C20 C20 C CR6 0 88.127 67.200 33.781 +DGZ C21 C21 C CR16 0 87.696 67.978 34.855 +DGZ C22 C22 C CR16 0 86.497 68.668 34.797 +DGZ C23 C23 C CR16 0 85.741 68.651 33.652 +DGZ C24 C24 C CR16 0 86.170 67.934 32.564 +DGZ C25 C25 C CR16 0 87.365 67.235 32.614 +DGZ C26 C26 C CR16 0 91.158 65.224 32.624 +DGZ C27 C27 C CR16 0 91.568 64.169 31.828 +DGZ C28 C28 C C 0 93.055 63.715 28.400 +DGZ C29 C29 C CH2 0 93.468 65.056 27.816 +DGZ C30 C30 C CH2 0 92.655 66.761 29.497 +DGZ C31 C31 C CH2 0 92.308 68.048 28.806 +DGZ C32 C32 C CH2 0 90.140 68.323 27.647 +DGZ C33 C33 C CH2 0 88.748 68.804 27.963 +DGZ C34 C34 C C 0 88.622 70.484 29.827 +DGZ C35 C35 C CH1 0 88.627 71.977 30.186 +DGZ C36 C36 C CH2 0 89.547 72.345 31.379 +DGZ C37 C37 C CR6 0 90.947 71.773 31.332 +DGZ C38 C38 C CR16 0 91.933 72.366 30.509 +DGZ C39 C39 C CR16 0 93.202 71.871 30.449 +DGZ C40 C40 C CR66 0 93.574 70.750 31.217 +DGZ C41 C41 C CR16 0 94.885 70.204 31.182 +DGZ C42 C42 C CR16 0 95.207 69.119 31.934 +DGZ C43 C43 C CR16 0 94.245 68.519 32.761 +DGZ C44 C44 C CR16 0 92.981 69.015 32.819 +DGZ C45 C45 C CR66 0 92.605 70.142 32.050 +DGZ C46 C46 C CR16 0 91.301 70.681 32.088 +DGZ C47 C47 C C 0 86.392 72.850 29.484 +DGZ C48 C48 C CH1 0 84.911 72.961 29.872 +DGZ C49 C49 C CH1 0 84.062 71.757 29.376 +DGZ C50 C50 C CH2 0 84.344 70.433 30.124 +DGZ C51 C51 C CR6 0 83.787 69.197 29.448 +DGZ C52 C52 C CR16 0 82.555 68.670 29.822 +DGZ C53 C53 C CR16 0 82.049 67.538 29.203 +DGZ C54 C54 C CR16 0 82.762 66.917 28.205 +DGZ C55 C55 C CR16 0 83.982 67.419 27.823 +DGZ C56 C56 C CR16 0 84.495 68.550 28.438 +DGZ C57 C57 C C 0 87.576 63.298 26.378 +DGZ H1 H1 H H 0 76.740 66.172 32.827 +DGZ HN1 HN1 H H 0 83.227 66.080 31.854 +DGZ HN2 HN2 H H 0 89.013 63.819 28.956 +DGZ H3 H3 H H 0 80.487 67.498 32.229 +DGZ H3A H3A H H 0 80.692 65.937 32.112 +DGZ HN3 HN3 H H 0 91.197 64.203 28.473 +DGZ H4 H4 H H 0 80.843 65.731 34.441 +DGZ H4A H4A H H 0 80.493 67.256 34.629 +DGZ HN4 HN4 H H 0 88.814 70.786 27.924 +DGZ H5 H5 H H 0 82.687 67.284 34.977 +DGZ H5A H5A H H 0 82.636 67.694 33.449 +DGZ HN5 HN5 H H 0 86.951 72.260 31.240 +DGZ HN6 HN6 H H 0 82.164 71.493 28.923 +DGZ HN6A HN6A H H 0 82.310 72.123 30.213 +DGZ H7 H7 H H 0 83.993 63.680 31.865 +DGZ H7A H7A H H 0 85.249 64.392 32.513 +DGZ HN7 HN7 H H 0 88.348 64.437 25.029 +DGZ HN7A HN7A H H 0 88.681 64.913 26.444 +DGZ H8 H8 H H 0 85.526 65.695 30.552 +DGZ H8A H8A H H 0 84.275 64.979 29.901 +DGZ H9 H9 H H 0 85.465 62.934 29.852 +DGZ H9A H9A H H 0 86.718 63.650 30.504 +DGZ HO9 HO9 H H 0 83.647 74.374 29.703 +DGZ H10 H10 H H 0 86.958 64.976 28.542 +DGZ H10A H10A H H 0 85.729 64.219 27.895 +DGZ H11 H11 H H 0 87.073 62.174 28.051 +DGZ H13 H13 H H 0 91.623 61.535 28.585 +DGZ H14 H14 H H 0 92.045 61.817 30.769 +DGZ H14A H14A H H 0 90.579 61.266 30.727 +DGZ H16 H16 H H 0 88.726 62.659 31.534 +DGZ H17 H17 H H 0 88.032 64.406 32.873 +DGZ H21 H21 H H 0 88.193 67.990 35.655 +DGZ H22 H22 H H 0 86.203 69.160 35.547 +DGZ H23 H23 H H 0 84.928 69.130 33.613 +DGZ H24 H24 H H 0 85.652 67.921 31.776 +DGZ H25 H25 H H 0 87.641 66.750 31.858 +DGZ H26 H26 H H 0 91.789 65.868 32.893 +DGZ H27 H27 H H 0 92.471 64.116 31.559 +DGZ H29 H29 H H 0 94.289 64.938 27.297 +DGZ H29A H29A H H 0 92.773 65.372 27.200 +DGZ H30 H30 H H 0 92.944 66.957 30.416 +DGZ H30A H30A H H 0 91.854 66.194 29.557 +DGZ H31 H31 H H 0 92.770 68.791 29.253 +DGZ H31A H31A H H 0 92.623 68.018 27.875 +DGZ H32 H32 H H 0 90.100 67.429 27.241 +DGZ H32A H32A H H 0 90.563 68.934 27.001 +DGZ H33 H33 H H 0 88.215 68.807 27.142 +DGZ H33A H33A H H 0 88.328 68.188 28.596 +DGZ H35 H35 H H 0 88.965 72.486 29.406 +DGZ H36 H36 H H 0 89.112 72.049 32.205 +DGZ H36A H36A H H 0 89.611 73.321 31.426 +DGZ H38 H38 H H 0 91.701 73.118 29.986 +DGZ H39 H39 H H 0 93.839 72.284 29.890 +DGZ H41 H41 H H 0 95.539 70.600 30.628 +DGZ H42 H42 H H 0 96.082 68.767 31.901 +DGZ H43 H43 H H 0 94.478 67.766 33.281 +DGZ H44 H44 H H 0 92.343 68.603 33.379 +DGZ H46 H46 H H 0 90.653 70.278 32.641 +DGZ H48 H48 H H 0 84.843 73.003 30.858 +DGZ H49 H49 H H 0 84.290 71.611 28.428 +DGZ H50 H50 H H 0 83.969 70.496 31.025 +DGZ H50A H50A H H 0 85.311 70.318 30.226 +DGZ H52 H52 H H 0 82.058 69.091 30.505 +DGZ H53 H53 H H 0 81.210 67.194 29.467 +DGZ H54 H54 H H 0 82.415 66.146 27.786 +DGZ H55 H55 H H 0 84.473 66.993 27.139 +DGZ H56 H56 H H 0 85.333 68.890 28.168 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DGZ C1 C(CC)(H) +DGZ N1 N(CCHH)(CCO)(H) +DGZ O1 O(CCN) +DGZ C2 C(CCHH)(CH) +DGZ N2 N(CCCH)(CCO)(H) +DGZ O2 O(CCN) +DGZ C3 C(CCHH)(CC)(H)2 +DGZ N3 N(CCCH)(CCO)(H) +DGZ O3 O(CC[6a]2) +DGZ C4 C(CCHH)2(H)2 +DGZ N4 N(CCHH)(CCO)(H) +DGZ O4 O(CCN) +DGZ C5 C(CCHH)(CNO)(H)2 +DGZ N5 N(CCCH)(CCO)(H) +DGZ O5 O(CCHH)2 +DGZ C6 C(CCHH)(NCH)(O) +DGZ N6 N(CCCH)(H)2 +DGZ O6 O(CCHH)2 +DGZ C7 C(CCHH)(NCH)(H)2 +DGZ N7 N(CCO)(H)2 +DGZ O7 O(CCN) +DGZ C8 C(CCHH)(CHHN)(H)2 +DGZ O8 O(CCN) +DGZ C9 C(CCHH)2(H)2 +DGZ O9 O(CCCH)(H) +DGZ C10 C(CCHH)(CCHN)(H)2 +DGZ O10 O(CCN) +DGZ C11 C(CCHH)(CNO)(NCH)(H) +DGZ C12 C(CCHN)(NCH)(O) +DGZ C13 C(CC[6a]HH)(CNO)(NCH)(H) +DGZ C14 C(C[6a]C[6a]2)(CCHN)(H)2 +DGZ C15 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +DGZ C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +DGZ C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +DGZ C18 C[6a](C[6a]C[6a]H)2(CC[6a]O){1|C<3>,2|H<1>} +DGZ C19 C(C[6a]C[6a]2)2(O) +DGZ C20 C[6a](C[6a]C[6a]H)2(CC[6a]O){1|C<3>,2|H<1>} +DGZ C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +DGZ C22 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +DGZ C23 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +DGZ C24 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +DGZ C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +DGZ C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +DGZ C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +DGZ C28 C(CHHO)(NCH)(O) +DGZ C29 C(CNO)(OC)(H)2 +DGZ C30 C(CHHO)(OC)(H)2 +DGZ C31 C(CHHO)(OC)(H)2 +DGZ C32 C(CHHN)(OC)(H)2 +DGZ C33 C(CHHO)(NCH)(H)2 +DGZ C34 C(CCHN)(NCH)(O) +DGZ C35 C(CC[6a]HH)(CNO)(NCH)(H) +DGZ C36 C(C[6a]C[6a]2)(CCHN)(H)2 +DGZ C37 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>} +DGZ C38 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +DGZ C39 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +DGZ C40 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{2|C<3>,4|H<1>} +DGZ C41 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +DGZ C42 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +DGZ C43 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +DGZ C44 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +DGZ C45 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{1|C<4>,2|C<3>,3|H<1>} +DGZ C46 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +DGZ C47 C(CCHO)(NCH)(O) +DGZ C48 C(CCHN)(CNO)(OH)(H) +DGZ C49 C(CC[6a]HH)(CCHO)(NHH)(H) +DGZ C50 C(C[6a]C[6a]2)(CCHN)(H)2 +DGZ C51 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +DGZ C52 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +DGZ C53 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +DGZ C54 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +DGZ C55 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +DGZ C56 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +DGZ C57 C(CCHN)(NHH)(O) +DGZ H1 H(CC) +DGZ HN1 H(NCC) +DGZ HN2 H(NCC) +DGZ H3 H(CCCH) +DGZ H3A H(CCCH) +DGZ HN3 H(NCC) +DGZ H4 H(CCCH) +DGZ H4A H(CCCH) +DGZ HN4 H(NCC) +DGZ H5 H(CCCH) +DGZ H5A H(CCCH) +DGZ HN5 H(NCC) +DGZ HN6 H(NCH) +DGZ HN6A H(NCH) +DGZ H7 H(CCHN) +DGZ H7A H(CCHN) +DGZ HN7 H(NCH) +DGZ HN7A H(NCH) +DGZ H8 H(CCCH) +DGZ H8A H(CCCH) +DGZ H9 H(CCCH) +DGZ H9A H(CCCH) +DGZ HO9 H(OC) +DGZ H10 H(CCCH) +DGZ H10A H(CCCH) +DGZ H11 H(CCCN) +DGZ H13 H(CCCN) +DGZ H14 H(CC[6a]CH) +DGZ H14A H(CC[6a]CH) +DGZ H16 H(C[6a]C[6a]2) +DGZ H17 H(C[6a]C[6a]2) +DGZ H21 H(C[6a]C[6a]2) +DGZ H22 H(C[6a]C[6a]2) +DGZ H23 H(C[6a]C[6a]2) +DGZ H24 H(C[6a]C[6a]2) +DGZ H25 H(C[6a]C[6a]2) +DGZ H26 H(C[6a]C[6a]2) +DGZ H27 H(C[6a]C[6a]2) +DGZ H29 H(CCHO) +DGZ H29A H(CCHO) +DGZ H30 H(CCHO) +DGZ H30A H(CCHO) +DGZ H31 H(CCHO) +DGZ H31A H(CCHO) +DGZ H32 H(CCHO) +DGZ H32A H(CCHO) +DGZ H33 H(CCHN) +DGZ H33A H(CCHN) +DGZ H35 H(CCCN) +DGZ H36 H(CC[6a]CH) +DGZ H36A H(CC[6a]CH) +DGZ H38 H(C[6a]C[6a]2) +DGZ H39 H(C[6a]C[6a,6a]C[6a]) +DGZ H41 H(C[6a]C[6a,6a]C[6a]) +DGZ H42 H(C[6a]C[6a]2) +DGZ H43 H(C[6a]C[6a]2) +DGZ H44 H(C[6a]C[6a,6a]C[6a]) +DGZ H46 H(C[6a]C[6a,6a]C[6a]) +DGZ H48 H(CCCO) +DGZ H49 H(CCCN) +DGZ H50 H(CC[6a]CH) +DGZ H50A H(CC[6a]CH) +DGZ H52 H(C[6a]C[6a]2) +DGZ H53 H(C[6a]C[6a]2) +DGZ H54 H(C[6a]C[6a]2) +DGZ H55 H(C[6a]C[6a]2) +DGZ H56 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DGZ C1 C2 TRIPLE n 1.180 0.0167 1.180 0.0167 -DGZ N1 C6 SINGLE n 1.337 0.0118 1.337 0.0118 -DGZ N1 C7 SINGLE n 1.456 0.0109 1.456 0.0109 -DGZ O1 C6 DOUBLE n 1.229 0.0102 1.229 0.0102 -DGZ C2 C3 SINGLE n 1.485 0.0200 1.485 0.0200 -DGZ N2 C11 SINGLE n 1.453 0.0100 1.453 0.0100 -DGZ N2 C12 SINGLE n 1.337 0.0100 1.337 0.0100 -DGZ O2 C12 DOUBLE n 1.229 0.0102 1.229 0.0102 -DGZ C3 C4 SINGLE n 1.519 0.0149 1.519 0.0149 -DGZ N3 C13 SINGLE n 1.456 0.0100 1.456 0.0100 -DGZ N3 C28 SINGLE n 1.332 0.0100 1.332 0.0100 -DGZ O3 C19 DOUBLE n 1.224 0.0110 1.224 0.0110 -DGZ C4 C5 SINGLE n 1.519 0.0200 1.519 0.0200 -DGZ N4 C33 SINGLE n 1.455 0.0100 1.455 0.0100 -DGZ N4 C34 SINGLE n 1.336 0.0104 1.336 0.0104 -DGZ O4 C28 DOUBLE n 1.229 0.0102 1.229 0.0102 -DGZ C5 C6 SINGLE n 1.514 0.0100 1.514 0.0100 -DGZ N5 C35 SINGLE n 1.456 0.0100 1.456 0.0100 -DGZ N5 C47 SINGLE n 1.334 0.0100 1.334 0.0100 -DGZ O5 C29 SINGLE n 1.414 0.0166 1.414 0.0166 -DGZ O5 C30 SINGLE n 1.417 0.0200 1.417 0.0200 -DGZ N6 C49 SINGLE n 1.473 0.0130 1.473 0.0130 -DGZ O6 C31 SINGLE n 1.423 0.0106 1.423 0.0106 -DGZ O6 C32 SINGLE n 1.422 0.0113 1.422 0.0113 -DGZ C7 C8 SINGLE n 1.517 0.0143 1.517 0.0143 -DGZ N7 C57 SINGLE n 1.477 0.0200 1.477 0.0200 -DGZ O7 C34 DOUBLE n 1.229 0.0102 1.229 0.0102 -DGZ C8 C9 SINGLE n 1.514 0.0200 1.514 0.0200 -DGZ O8 C47 DOUBLE n 1.229 0.0102 1.229 0.0102 -DGZ C9 C10 SINGLE n 1.523 0.0114 1.523 0.0114 -DGZ O9 C48 SINGLE n 1.419 0.0162 1.419 0.0162 -DGZ C10 C11 SINGLE n 1.528 0.0100 1.528 0.0100 -DGZ O10 C57 DOUBLE n 1.210 0.0200 1.210 0.0200 -DGZ C11 C57 SINGLE n 1.529 0.0100 1.529 0.0100 -DGZ C12 C13 SINGLE n 1.527 0.0118 1.527 0.0118 -DGZ C13 C14 SINGLE n 1.532 0.0110 1.532 0.0110 -DGZ C14 C15 SINGLE n 1.508 0.0100 1.508 0.0100 -DGZ C15 C16 DOUBLE y 1.385 0.0110 1.385 0.0110 -DGZ C15 C27 SINGLE y 1.385 0.0110 1.385 0.0110 -DGZ C16 C17 SINGLE y 1.383 0.0100 1.383 0.0100 -DGZ C17 C18 DOUBLE y 1.391 0.0100 1.391 0.0100 -DGZ C18 C19 SINGLE n 1.488 0.0100 1.488 0.0100 -DGZ C18 C26 SINGLE y 1.391 0.0100 1.391 0.0100 -DGZ C19 C20 SINGLE n 1.488 0.0100 1.488 0.0100 -DGZ C20 C21 DOUBLE y 1.390 0.0100 1.390 0.0100 -DGZ C20 C25 SINGLE y 1.390 0.0100 1.390 0.0100 -DGZ C21 C22 SINGLE y 1.384 0.0100 1.384 0.0100 -DGZ C22 C23 DOUBLE y 1.376 0.0114 1.376 0.0114 -DGZ C23 C24 SINGLE y 1.376 0.0124 1.376 0.0124 -DGZ C24 C25 DOUBLE y 1.384 0.0100 1.384 0.0100 -DGZ C26 C27 DOUBLE y 1.384 0.0100 1.384 0.0100 -DGZ C28 C29 SINGLE n 1.515 0.0136 1.515 0.0136 -DGZ C30 C31 SINGLE n 1.496 0.0200 1.496 0.0200 -DGZ C32 C33 SINGLE n 1.509 0.0107 1.509 0.0107 -DGZ C34 C35 SINGLE n 1.527 0.0118 1.527 0.0118 -DGZ C35 C36 SINGLE n 1.532 0.0110 1.532 0.0110 -DGZ C36 C37 SINGLE n 1.508 0.0100 1.508 0.0100 -DGZ C37 C38 DOUBLE y 1.412 0.0118 1.412 0.0118 -DGZ C37 C46 SINGLE y 1.365 0.0100 1.365 0.0100 -DGZ C38 C39 SINGLE y 1.364 0.0100 1.364 0.0100 -DGZ C39 C40 DOUBLE y 1.411 0.0135 1.411 0.0135 -DGZ C40 C41 SINGLE y 1.421 0.0157 1.421 0.0157 -DGZ C40 C45 SINGLE y 1.416 0.0107 1.416 0.0107 -DGZ C41 C42 DOUBLE y 1.358 0.0118 1.358 0.0118 -DGZ C42 C43 SINGLE y 1.402 0.0131 1.402 0.0131 -DGZ C43 C44 DOUBLE y 1.358 0.0118 1.358 0.0118 -DGZ C44 C45 SINGLE y 1.415 0.0105 1.415 0.0105 -DGZ C45 C46 DOUBLE y 1.413 0.0100 1.413 0.0100 -DGZ C47 C48 SINGLE n 1.519 0.0108 1.519 0.0108 -DGZ C48 C49 SINGLE n 1.536 0.0180 1.536 0.0180 -DGZ C49 C50 SINGLE n 1.538 0.0100 1.538 0.0100 -DGZ C50 C51 SINGLE n 1.512 0.0103 1.512 0.0103 -DGZ C51 C52 DOUBLE y 1.385 0.0111 1.385 0.0111 -DGZ C51 C56 SINGLE y 1.385 0.0111 1.385 0.0111 -DGZ C52 C53 SINGLE y 1.386 0.0100 1.386 0.0100 -DGZ C53 C54 DOUBLE y 1.376 0.0124 1.376 0.0124 -DGZ C54 C55 SINGLE y 1.374 0.0127 1.374 0.0127 -DGZ C55 C56 DOUBLE y 1.386 0.0100 1.386 0.0100 -DGZ C1 H1 SINGLE n 1.048 0.0100 0.950 0.0200 -DGZ N1 HN1 SINGLE n 1.016 0.0100 0.872 0.0200 -DGZ N2 HN2 SINGLE n 1.016 0.0100 0.873 0.0200 -DGZ C3 H3 SINGLE n 1.089 0.0100 0.983 0.0183 -DGZ C3 H3A SINGLE n 1.089 0.0100 0.983 0.0183 -DGZ N3 HN3 SINGLE n 1.016 0.0100 0.873 0.0200 -DGZ C4 H4 SINGLE n 1.089 0.0100 0.980 0.0188 -DGZ C4 H4A SINGLE n 1.089 0.0100 0.980 0.0188 -DGZ N4 HN4 SINGLE n 1.016 0.0100 0.872 0.0200 -DGZ C5 H5 SINGLE n 1.089 0.0100 0.981 0.0185 -DGZ C5 H5A SINGLE n 1.089 0.0100 0.981 0.0185 -DGZ N5 HN5 SINGLE n 1.016 0.0100 0.873 0.0200 -DGZ N6 HN6 SINGLE n 1.036 0.0160 0.888 0.0200 -DGZ N6 HN6A SINGLE n 1.036 0.0160 0.888 0.0200 -DGZ C7 H7 SINGLE n 1.089 0.0100 0.981 0.0152 -DGZ C7 H7A SINGLE n 1.089 0.0100 0.981 0.0152 -DGZ N7 HN7 SINGLE n 1.036 0.0160 0.901 0.0200 -DGZ N7 HN7A SINGLE n 1.036 0.0160 0.901 0.0200 -DGZ N7 H12 SINGLE n 1.036 0.0160 0.901 0.0200 -DGZ C8 H8 SINGLE n 1.089 0.0100 0.981 0.0160 -DGZ C8 H8A SINGLE n 1.089 0.0100 0.981 0.0160 -DGZ C9 H9 SINGLE n 1.089 0.0100 0.981 0.0163 -DGZ C9 H9A SINGLE n 1.089 0.0100 0.981 0.0163 -DGZ O9 HO9 SINGLE n 0.970 0.0120 0.848 0.0200 -DGZ C10 H10 SINGLE n 1.089 0.0100 0.980 0.0160 -DGZ C10 H10A SINGLE n 1.089 0.0100 0.980 0.0160 -DGZ C11 H11 SINGLE n 1.089 0.0100 0.991 0.0200 -DGZ C13 H13 SINGLE n 1.089 0.0100 0.988 0.0200 -DGZ C14 H14 SINGLE n 1.089 0.0100 0.980 0.0164 -DGZ C14 H14A SINGLE n 1.089 0.0100 0.980 0.0164 -DGZ C16 H16 SINGLE n 1.082 0.0130 0.943 0.0173 -DGZ C17 H17 SINGLE n 1.082 0.0130 0.941 0.0168 -DGZ C21 H21 SINGLE n 1.082 0.0130 0.941 0.0168 -DGZ C22 H22 SINGLE n 1.082 0.0130 0.943 0.0180 -DGZ C23 H23 SINGLE n 1.082 0.0130 0.944 0.0161 -DGZ C24 H24 SINGLE n 1.082 0.0130 0.943 0.0180 -DGZ C25 H25 SINGLE n 1.082 0.0130 0.941 0.0168 -DGZ C26 H26 SINGLE n 1.082 0.0130 0.941 0.0168 -DGZ C27 H27 SINGLE n 1.082 0.0130 0.943 0.0173 -DGZ C29 H29 SINGLE n 1.089 0.0100 0.988 0.0200 -DGZ C29 H29A SINGLE n 1.089 0.0100 0.988 0.0200 -DGZ C30 H30 SINGLE n 1.089 0.0100 0.982 0.0175 -DGZ C30 H30A SINGLE n 1.089 0.0100 0.982 0.0175 -DGZ C31 H31 SINGLE n 1.089 0.0100 0.982 0.0175 -DGZ C31 H31A SINGLE n 1.089 0.0100 0.982 0.0175 -DGZ C32 H32 SINGLE n 1.089 0.0100 0.981 0.0174 -DGZ C32 H32A SINGLE n 1.089 0.0100 0.981 0.0174 -DGZ C33 H33 SINGLE n 1.089 0.0100 0.982 0.0177 -DGZ C33 H33A SINGLE n 1.089 0.0100 0.982 0.0177 -DGZ C35 H35 SINGLE n 1.089 0.0100 0.988 0.0200 -DGZ C36 H36 SINGLE n 1.089 0.0100 0.980 0.0164 -DGZ C36 H36A SINGLE n 1.089 0.0100 0.980 0.0164 -DGZ C38 H38 SINGLE n 1.082 0.0130 0.941 0.0105 -DGZ C39 H39 SINGLE n 1.082 0.0130 0.943 0.0180 -DGZ C41 H41 SINGLE n 1.082 0.0130 0.944 0.0192 -DGZ C42 H42 SINGLE n 1.082 0.0130 0.944 0.0184 -DGZ C43 H43 SINGLE n 1.082 0.0130 0.944 0.0184 -DGZ C44 H44 SINGLE n 1.082 0.0130 0.944 0.0192 -DGZ C46 H46 SINGLE n 1.082 0.0130 0.939 0.0158 -DGZ C48 H48 SINGLE n 1.089 0.0100 0.988 0.0129 -DGZ C49 H49 SINGLE n 1.089 0.0100 0.990 0.0141 -DGZ C50 H50 SINGLE n 1.089 0.0100 0.981 0.0150 -DGZ C50 H50A SINGLE n 1.089 0.0100 0.981 0.0150 -DGZ C52 H52 SINGLE n 1.082 0.0130 0.944 0.0174 -DGZ C53 H53 SINGLE n 1.082 0.0130 0.944 0.0175 -DGZ C54 H54 SINGLE n 1.082 0.0130 0.944 0.0161 -DGZ C55 H55 SINGLE n 1.082 0.0130 0.944 0.0175 -DGZ C56 H56 SINGLE n 1.082 0.0130 0.944 0.0174 +DGZ C1 C2 TRIPLE n 1.178 0.0132 1.178 0.0132 +DGZ N1 C6 SINGLE n 1.338 0.0100 1.338 0.0100 +DGZ N1 C7 SINGLE n 1.456 0.0106 1.456 0.0106 +DGZ O1 C6 DOUBLE n 1.234 0.0183 1.234 0.0183 +DGZ C2 C3 SINGLE n 1.465 0.0110 1.465 0.0110 +DGZ N2 C11 SINGLE n 1.451 0.0100 1.451 0.0100 +DGZ N2 C12 SINGLE n 1.338 0.0100 1.338 0.0100 +DGZ O2 C12 DOUBLE n 1.235 0.0159 1.235 0.0159 +DGZ C3 C4 SINGLE n 1.526 0.0200 1.526 0.0200 +DGZ N3 C13 SINGLE n 1.454 0.0100 1.454 0.0100 +DGZ N3 C28 SINGLE n 1.341 0.0120 1.341 0.0120 +DGZ O3 C19 DOUBLE n 1.224 0.0108 1.224 0.0108 +DGZ C4 C5 SINGLE n 1.521 0.0160 1.521 0.0160 +DGZ N4 C33 SINGLE n 1.457 0.0150 1.457 0.0150 +DGZ N4 C34 SINGLE n 1.337 0.0100 1.337 0.0100 +DGZ O4 C28 DOUBLE n 1.234 0.0183 1.234 0.0183 +DGZ C5 C6 SINGLE n 1.510 0.0100 1.510 0.0100 +DGZ N5 C35 SINGLE n 1.454 0.0100 1.454 0.0100 +DGZ N5 C47 SINGLE n 1.343 0.0102 1.343 0.0102 +DGZ O5 C29 SINGLE n 1.414 0.0200 1.414 0.0200 +DGZ O5 C30 SINGLE n 1.423 0.0107 1.423 0.0107 +DGZ N6 C49 SINGLE n 1.473 0.0145 1.473 0.0145 +DGZ O6 C31 SINGLE n 1.419 0.0100 1.419 0.0100 +DGZ O6 C32 SINGLE n 1.419 0.0115 1.419 0.0115 +DGZ C7 C8 SINGLE n 1.521 0.0200 1.521 0.0200 +DGZ N7 C57 SINGLE n 1.327 0.0120 1.327 0.0120 +DGZ O7 C34 DOUBLE n 1.235 0.0159 1.235 0.0159 +DGZ C8 C9 SINGLE n 1.525 0.0102 1.525 0.0102 +DGZ O8 C47 DOUBLE n 1.227 0.0169 1.227 0.0169 +DGZ C9 C10 SINGLE n 1.522 0.0200 1.522 0.0200 +DGZ O9 C48 SINGLE n 1.418 0.0135 1.418 0.0135 +DGZ C10 C11 SINGLE n 1.532 0.0105 1.532 0.0105 +DGZ O10 C57 DOUBLE n 1.232 0.0100 1.232 0.0100 +DGZ C11 C57 SINGLE n 1.529 0.0100 1.529 0.0100 +DGZ C12 C13 SINGLE n 1.528 0.0110 1.528 0.0110 +DGZ C13 C14 SINGLE n 1.536 0.0156 1.536 0.0156 +DGZ C14 C15 SINGLE n 1.509 0.0100 1.509 0.0100 +DGZ C15 C16 DOUBLE y 1.390 0.0116 1.390 0.0116 +DGZ C15 C27 SINGLE y 1.390 0.0116 1.390 0.0116 +DGZ C16 C17 SINGLE y 1.384 0.0103 1.384 0.0103 +DGZ C17 C18 DOUBLE y 1.391 0.0100 1.391 0.0100 +DGZ C18 C19 SINGLE n 1.489 0.0100 1.489 0.0100 +DGZ C18 C26 SINGLE y 1.391 0.0100 1.391 0.0100 +DGZ C19 C20 SINGLE n 1.489 0.0100 1.489 0.0100 +DGZ C20 C21 DOUBLE y 1.390 0.0100 1.390 0.0100 +DGZ C20 C25 SINGLE y 1.390 0.0100 1.390 0.0100 +DGZ C21 C22 SINGLE y 1.385 0.0100 1.385 0.0100 +DGZ C22 C23 DOUBLE y 1.376 0.0130 1.376 0.0130 +DGZ C23 C24 SINGLE y 1.376 0.0151 1.376 0.0151 +DGZ C24 C25 DOUBLE y 1.385 0.0100 1.385 0.0100 +DGZ C26 C27 DOUBLE y 1.384 0.0100 1.384 0.0100 +DGZ C28 C29 SINGLE n 1.516 0.0100 1.516 0.0100 +DGZ C30 C31 SINGLE n 1.499 0.0100 1.499 0.0100 +DGZ C32 C33 SINGLE n 1.506 0.0200 1.506 0.0200 +DGZ C34 C35 SINGLE n 1.528 0.0110 1.528 0.0110 +DGZ C35 C36 SINGLE n 1.536 0.0156 1.536 0.0156 +DGZ C36 C37 SINGLE n 1.509 0.0100 1.509 0.0100 +DGZ C37 C38 DOUBLE y 1.409 0.0200 1.409 0.0200 +DGZ C37 C46 SINGLE y 1.372 0.0100 1.372 0.0100 +DGZ C38 C39 SINGLE y 1.364 0.0113 1.364 0.0113 +DGZ C39 C40 DOUBLE y 1.411 0.0138 1.411 0.0138 +DGZ C40 C41 SINGLE y 1.421 0.0179 1.421 0.0179 +DGZ C40 C45 SINGLE y 1.416 0.0108 1.416 0.0108 +DGZ C41 C42 DOUBLE y 1.359 0.0134 1.359 0.0134 +DGZ C42 C43 SINGLE y 1.402 0.0144 1.402 0.0144 +DGZ C43 C44 DOUBLE y 1.359 0.0134 1.359 0.0134 +DGZ C44 C45 SINGLE y 1.415 0.0121 1.415 0.0121 +DGZ C45 C46 DOUBLE y 1.411 0.0105 1.411 0.0105 +DGZ C47 C48 SINGLE n 1.525 0.0135 1.525 0.0135 +DGZ C48 C49 SINGLE n 1.546 0.0100 1.546 0.0100 +DGZ C49 C50 SINGLE n 1.538 0.0100 1.538 0.0100 +DGZ C50 C51 SINGLE n 1.511 0.0100 1.511 0.0100 +DGZ C51 C52 DOUBLE y 1.390 0.0116 1.390 0.0116 +DGZ C51 C56 SINGLE y 1.390 0.0116 1.390 0.0116 +DGZ C52 C53 SINGLE y 1.386 0.0131 1.386 0.0131 +DGZ C53 C54 DOUBLE y 1.376 0.0151 1.376 0.0151 +DGZ C54 C55 SINGLE y 1.375 0.0155 1.375 0.0155 +DGZ C55 C56 DOUBLE y 1.386 0.0131 1.386 0.0131 +DGZ C1 H1 SINGLE n 1.044 0.0220 0.953 0.0200 +DGZ N1 HN1 SINGLE n 1.013 0.0120 0.874 0.0200 +DGZ N2 HN2 SINGLE n 1.013 0.0120 0.872 0.0200 +DGZ C3 H3 SINGLE n 1.092 0.0100 0.979 0.0200 +DGZ C3 H3A SINGLE n 1.092 0.0100 0.979 0.0200 +DGZ N3 HN3 SINGLE n 1.013 0.0120 0.872 0.0200 +DGZ C4 H4 SINGLE n 1.092 0.0100 0.981 0.0154 +DGZ C4 H4A SINGLE n 1.092 0.0100 0.981 0.0154 +DGZ N4 HN4 SINGLE n 1.013 0.0120 0.874 0.0200 +DGZ C5 H5 SINGLE n 1.092 0.0100 0.981 0.0172 +DGZ C5 H5A SINGLE n 1.092 0.0100 0.981 0.0172 +DGZ N5 HN5 SINGLE n 1.013 0.0120 0.872 0.0200 +DGZ N6 HN6 SINGLE n 1.018 0.0520 0.886 0.0200 +DGZ N6 HN6A SINGLE n 1.018 0.0520 0.886 0.0200 +DGZ C7 H7 SINGLE n 1.092 0.0100 0.979 0.0175 +DGZ C7 H7A SINGLE n 1.092 0.0100 0.979 0.0175 +DGZ N7 HN7 SINGLE n 1.013 0.0120 0.887 0.0200 +DGZ N7 HN7A SINGLE n 1.013 0.0120 0.887 0.0200 +DGZ C8 H8 SINGLE n 1.092 0.0100 0.982 0.0161 +DGZ C8 H8A SINGLE n 1.092 0.0100 0.982 0.0161 +DGZ C9 H9 SINGLE n 1.092 0.0100 0.982 0.0163 +DGZ C9 H9A SINGLE n 1.092 0.0100 0.982 0.0163 +DGZ O9 HO9 SINGLE n 0.972 0.0180 0.853 0.0200 +DGZ C10 H10 SINGLE n 1.092 0.0100 0.980 0.0200 +DGZ C10 H10A SINGLE n 1.092 0.0100 0.980 0.0200 +DGZ C11 H11 SINGLE n 1.092 0.0100 0.995 0.0153 +DGZ C13 H13 SINGLE n 1.092 0.0100 0.991 0.0200 +DGZ C14 H14 SINGLE n 1.092 0.0100 0.979 0.0110 +DGZ C14 H14A SINGLE n 1.092 0.0100 0.979 0.0110 +DGZ C16 H16 SINGLE n 1.085 0.0150 0.944 0.0143 +DGZ C17 H17 SINGLE n 1.085 0.0150 0.942 0.0169 +DGZ C21 H21 SINGLE n 1.085 0.0150 0.942 0.0169 +DGZ C22 H22 SINGLE n 1.085 0.0150 0.943 0.0175 +DGZ C23 H23 SINGLE n 1.085 0.0150 0.944 0.0170 +DGZ C24 H24 SINGLE n 1.085 0.0150 0.943 0.0175 +DGZ C25 H25 SINGLE n 1.085 0.0150 0.942 0.0169 +DGZ C26 H26 SINGLE n 1.085 0.0150 0.942 0.0169 +DGZ C27 H27 SINGLE n 1.085 0.0150 0.944 0.0143 +DGZ C29 H29 SINGLE n 1.092 0.0100 0.978 0.0200 +DGZ C29 H29A SINGLE n 1.092 0.0100 0.978 0.0200 +DGZ C30 H30 SINGLE n 1.092 0.0100 0.983 0.0114 +DGZ C30 H30A SINGLE n 1.092 0.0100 0.983 0.0114 +DGZ C31 H31 SINGLE n 1.092 0.0100 0.983 0.0114 +DGZ C31 H31A SINGLE n 1.092 0.0100 0.983 0.0114 +DGZ C32 H32 SINGLE n 1.092 0.0100 0.982 0.0191 +DGZ C32 H32A SINGLE n 1.092 0.0100 0.982 0.0191 +DGZ C33 H33 SINGLE n 1.092 0.0100 0.979 0.0175 +DGZ C33 H33A SINGLE n 1.092 0.0100 0.979 0.0175 +DGZ C35 H35 SINGLE n 1.092 0.0100 0.991 0.0200 +DGZ C36 H36 SINGLE n 1.092 0.0100 0.979 0.0110 +DGZ C36 H36A SINGLE n 1.092 0.0100 0.979 0.0110 +DGZ C38 H38 SINGLE n 1.085 0.0150 0.945 0.0100 +DGZ C39 H39 SINGLE n 1.085 0.0150 0.943 0.0168 +DGZ C41 H41 SINGLE n 1.085 0.0150 0.944 0.0200 +DGZ C42 H42 SINGLE n 1.085 0.0150 0.944 0.0200 +DGZ C43 H43 SINGLE n 1.085 0.0150 0.944 0.0200 +DGZ C44 H44 SINGLE n 1.085 0.0150 0.944 0.0200 +DGZ C46 H46 SINGLE n 1.085 0.0150 0.943 0.0200 +DGZ C48 H48 SINGLE n 1.092 0.0100 0.988 0.0199 +DGZ C49 H49 SINGLE n 1.092 0.0100 0.986 0.0200 +DGZ C50 H50 SINGLE n 1.092 0.0100 0.978 0.0101 +DGZ C50 H50A SINGLE n 1.092 0.0100 0.978 0.0101 +DGZ C52 H52 SINGLE n 1.085 0.0150 0.944 0.0143 +DGZ C53 H53 SINGLE n 1.085 0.0150 0.944 0.0180 +DGZ C54 H54 SINGLE n 1.085 0.0150 0.944 0.0170 +DGZ C55 H55 SINGLE n 1.085 0.0150 0.944 0.0180 +DGZ C56 H56 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -326,260 +471,258 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DGZ C2 C1 H1 179.884 1.50 -DGZ C6 N1 C7 124.480 2.27 -DGZ C6 N1 HN1 117.279 2.10 -DGZ C7 N1 HN1 118.241 1.90 -DGZ C1 C2 C3 177.570 1.50 -DGZ C11 N2 C12 121.028 1.58 -DGZ C11 N2 HN2 119.803 1.64 -DGZ C12 N2 HN2 119.169 1.83 -DGZ C2 C3 C4 112.608 2.15 -DGZ C2 C3 H3 108.843 1.50 -DGZ C2 C3 H3A 108.843 1.50 -DGZ C4 C3 H3 109.246 1.50 -DGZ C4 C3 H3A 109.246 1.50 -DGZ H3 C3 H3A 107.879 1.85 -DGZ C13 N3 C28 121.850 1.76 -DGZ C13 N3 HN3 118.485 1.50 -DGZ C28 N3 HN3 119.665 3.00 -DGZ C3 C4 C5 113.194 1.69 -DGZ C3 C4 H4 108.651 1.50 -DGZ C3 C4 H4A 108.651 1.50 -DGZ C5 C4 H4 108.795 1.50 -DGZ C5 C4 H4A 108.795 1.50 -DGZ H4 C4 H4A 107.646 1.50 -DGZ C33 N4 C34 123.354 1.80 -DGZ C33 N4 HN4 117.557 2.56 -DGZ C34 N4 HN4 119.089 1.52 -DGZ C4 C5 C6 112.836 1.50 -DGZ C4 C5 H5 108.897 1.50 -DGZ C4 C5 H5A 108.897 1.50 -DGZ C6 C5 H5 108.930 1.50 -DGZ C6 C5 H5A 108.930 1.50 -DGZ H5 C5 H5A 107.846 1.50 -DGZ C35 N5 C47 122.158 1.76 -DGZ C35 N5 HN5 118.794 1.50 -DGZ C47 N5 HN5 119.048 1.94 -DGZ C29 O5 C30 113.233 2.32 -DGZ N1 C6 O1 121.647 1.50 -DGZ N1 C6 C5 116.579 1.50 -DGZ O1 C6 C5 121.774 1.50 -DGZ C49 N6 HN6 109.715 3.00 -DGZ C49 N6 HN6A 109.715 3.00 -DGZ HN6 N6 HN6A 107.559 3.00 -DGZ C31 O6 C32 112.948 1.50 -DGZ N1 C7 C8 112.624 1.50 -DGZ N1 C7 H7 108.979 1.50 -DGZ N1 C7 H7A 108.979 1.50 -DGZ C8 C7 H7 109.197 1.51 -DGZ C8 C7 H7A 109.197 1.51 -DGZ H7 C7 H7A 107.877 1.50 -DGZ C57 N7 HN7 107.481 3.00 -DGZ C57 N7 HN7A 107.481 3.00 -DGZ C57 N7 H12 107.481 3.00 -DGZ HN7 N7 HN7A 108.863 3.00 -DGZ HN7 N7 H12 108.863 3.00 -DGZ HN7A N7 H12 108.863 3.00 -DGZ C7 C8 C9 113.159 3.00 -DGZ C7 C8 H8 108.956 1.50 -DGZ C7 C8 H8A 108.956 1.50 -DGZ C9 C8 H8 109.041 1.50 -DGZ C9 C8 H8A 109.041 1.50 -DGZ H8 C8 H8A 107.927 1.57 -DGZ C8 C9 C10 113.328 2.00 -DGZ C8 C9 H9 108.806 1.50 -DGZ C8 C9 H9A 108.806 1.50 -DGZ C10 C9 H9 108.601 1.50 -DGZ C10 C9 H9A 108.601 1.50 -DGZ H9 C9 H9A 107.646 1.50 -DGZ C48 O9 HO9 108.894 3.00 -DGZ C9 C10 C11 113.702 1.73 -DGZ C9 C10 H10 108.650 1.50 -DGZ C9 C10 H10A 108.650 1.50 -DGZ C11 C10 H10 108.827 1.50 -DGZ C11 C10 H10A 108.827 1.50 -DGZ H10 C10 H10A 107.844 1.50 -DGZ N2 C11 C10 111.528 2.08 -DGZ N2 C11 C57 111.249 2.34 -DGZ N2 C11 H11 107.954 1.50 -DGZ C10 C11 C57 111.407 1.50 -DGZ C10 C11 H11 108.242 1.50 -DGZ C57 C11 H11 107.798 1.50 -DGZ N2 C12 O2 123.263 1.50 -DGZ N2 C12 C13 115.931 1.80 -DGZ O2 C12 C13 120.806 1.50 -DGZ N3 C13 C12 110.600 2.58 -DGZ N3 C13 C14 111.012 1.50 -DGZ N3 C13 H13 108.047 1.50 -DGZ C12 C13 C14 110.507 1.62 -DGZ C12 C13 H13 108.179 1.50 -DGZ C14 C13 H13 108.341 1.50 -DGZ C13 C14 C15 113.550 1.83 -DGZ C13 C14 H14 108.810 1.50 -DGZ C13 C14 H14A 108.810 1.50 -DGZ C15 C14 H14 108.862 1.50 -DGZ C15 C14 H14A 108.862 1.50 -DGZ H14 C14 H14A 107.782 1.50 -DGZ C14 C15 C16 121.048 1.50 -DGZ C14 C15 C27 121.048 1.50 -DGZ C16 C15 C27 117.905 1.50 -DGZ C15 C16 C17 121.089 1.50 -DGZ C15 C16 H16 119.380 1.50 -DGZ C17 C16 H16 119.530 1.50 -DGZ C16 C17 C18 120.484 1.50 -DGZ C16 C17 H17 119.691 1.50 -DGZ C18 C17 H17 119.825 1.50 -DGZ C17 C18 C19 120.525 2.06 -DGZ C17 C18 C26 118.949 1.50 -DGZ C19 C18 C26 120.518 2.06 -DGZ O3 C19 C18 119.965 1.50 -DGZ O3 C19 C20 119.965 1.50 -DGZ C18 C19 C20 120.070 1.79 -DGZ C19 C20 C21 120.499 2.06 -DGZ C19 C20 C25 120.499 2.06 -DGZ C21 C20 C25 119.002 1.50 -DGZ C20 C21 C22 120.306 1.50 -DGZ C20 C21 H21 119.891 1.50 -DGZ C22 C21 H21 119.803 1.50 -DGZ C21 C22 C23 120.223 1.50 -DGZ C21 C22 H22 119.843 1.50 -DGZ C23 C22 H22 119.934 1.50 -DGZ C22 C23 C24 119.940 1.50 -DGZ C22 C23 H23 120.030 1.50 -DGZ C24 C23 H23 120.030 1.50 -DGZ C23 C24 C25 120.223 1.50 -DGZ C23 C24 H24 119.934 1.50 -DGZ C25 C24 H24 119.843 1.50 -DGZ C20 C25 C24 120.306 1.50 -DGZ C20 C25 H25 119.891 1.50 -DGZ C24 C25 H25 119.803 1.50 -DGZ C18 C26 C27 120.484 1.50 -DGZ C18 C26 H26 119.825 1.50 -DGZ C27 C26 H26 119.691 1.50 -DGZ C15 C27 C26 121.089 1.50 -DGZ C15 C27 H27 119.380 1.50 -DGZ C26 C27 H27 119.530 1.50 -DGZ N3 C28 O4 124.228 1.50 -DGZ N3 C28 C29 115.866 1.50 -DGZ O4 C28 C29 119.906 1.50 -DGZ O5 C29 C28 110.619 2.78 -DGZ O5 C29 H29 109.301 1.50 -DGZ O5 C29 H29A 109.301 1.50 -DGZ C28 C29 H29 109.605 1.50 -DGZ C28 C29 H29A 109.605 1.50 -DGZ H29 C29 H29A 108.100 1.50 -DGZ O5 C30 C31 109.613 1.74 -DGZ O5 C30 H30 109.691 1.50 -DGZ O5 C30 H30A 109.691 1.50 -DGZ C31 C30 H30 109.729 1.50 -DGZ C31 C30 H30A 109.729 1.50 -DGZ H30 C30 H30A 108.274 1.50 -DGZ O6 C31 C30 109.613 1.74 -DGZ O6 C31 H31 109.691 1.50 -DGZ O6 C31 H31A 109.691 1.50 -DGZ C30 C31 H31 109.729 1.50 -DGZ C30 C31 H31A 109.729 1.50 -DGZ H31 C31 H31A 108.274 1.50 -DGZ O6 C32 C33 109.317 2.36 -DGZ O6 C32 H32 109.822 1.50 -DGZ O6 C32 H32A 109.822 1.50 -DGZ C33 C32 H32 109.857 1.50 -DGZ C33 C32 H32A 109.857 1.50 -DGZ H32 C32 H32A 108.313 1.50 -DGZ N4 C33 C32 112.279 1.50 -DGZ N4 C33 H33 108.374 1.50 -DGZ N4 C33 H33A 108.374 1.50 -DGZ C32 C33 H33 109.233 1.50 -DGZ C32 C33 H33A 109.233 1.50 -DGZ H33 C33 H33A 108.238 1.99 -DGZ N4 C34 O7 123.017 1.50 -DGZ N4 C34 C35 116.223 1.50 -DGZ O7 C34 C35 120.760 1.50 -DGZ N5 C35 C34 110.600 2.58 -DGZ N5 C35 C36 111.012 1.50 -DGZ N5 C35 H35 108.047 1.50 -DGZ C34 C35 C36 110.507 1.62 -DGZ C34 C35 H35 108.179 1.50 -DGZ C36 C35 H35 108.341 1.50 -DGZ C35 C36 C37 113.420 1.89 -DGZ C35 C36 H36 108.810 1.50 -DGZ C35 C36 H36A 108.810 1.50 -DGZ C37 C36 H36 108.906 1.50 -DGZ C37 C36 H36A 108.906 1.50 -DGZ H36 C36 H36A 107.782 1.50 -DGZ C36 C37 C38 120.141 1.50 -DGZ C36 C37 C46 121.221 1.50 -DGZ C38 C37 C46 118.639 1.50 -DGZ C37 C38 C39 121.502 1.50 -DGZ C37 C38 H38 119.025 1.50 -DGZ C39 C38 H38 119.473 1.50 -DGZ C38 C39 C40 121.011 1.50 -DGZ C38 C39 H39 119.582 1.50 -DGZ C40 C39 H39 119.406 1.50 -DGZ C39 C40 C41 122.345 1.50 -DGZ C39 C40 C45 118.880 1.50 -DGZ C41 C40 C45 118.775 1.50 -DGZ C40 C41 C42 120.911 1.50 -DGZ C40 C41 H41 119.431 1.50 -DGZ C42 C41 H41 119.659 1.50 -DGZ C41 C42 C43 120.314 1.50 -DGZ C41 C42 H42 119.871 1.50 -DGZ C43 C42 H42 119.815 1.50 -DGZ C42 C43 C44 120.314 1.50 -DGZ C42 C43 H43 119.815 1.50 -DGZ C44 C43 H43 119.871 1.50 -DGZ C43 C44 C45 120.911 1.50 -DGZ C43 C44 H44 119.659 1.50 -DGZ C45 C44 H44 119.431 1.50 -DGZ C40 C45 C44 118.775 1.50 -DGZ C40 C45 C46 118.689 1.50 -DGZ C44 C45 C46 122.537 1.50 -DGZ C37 C46 C45 121.279 1.50 -DGZ C37 C46 H46 119.396 1.50 -DGZ C45 C46 H46 119.325 1.50 -DGZ N5 C47 O8 122.985 1.50 -DGZ N5 C47 C48 117.147 1.50 -DGZ O8 C47 C48 119.851 1.78 -DGZ O9 C48 C47 109.850 1.55 -DGZ O9 C48 C49 110.423 2.15 -DGZ O9 C48 H48 108.675 1.50 -DGZ C47 C48 C49 111.511 2.91 -DGZ C47 C48 H48 108.529 1.70 -DGZ C49 C48 H48 108.277 1.50 -DGZ N6 C49 C48 111.883 2.59 -DGZ N6 C49 C50 111.883 2.59 -DGZ N6 C49 H49 107.944 1.55 -DGZ C48 C49 C50 111.094 2.85 -DGZ C48 C49 H49 107.549 1.55 -DGZ C50 C49 H49 107.624 1.50 -DGZ C49 C50 C51 113.565 1.50 -DGZ C49 C50 H50 108.839 1.50 -DGZ C49 C50 H50A 108.839 1.50 -DGZ C51 C50 H50 108.862 1.50 -DGZ C51 C50 H50A 108.862 1.50 -DGZ H50 C50 H50A 107.782 1.50 -DGZ C50 C51 C52 120.970 1.50 -DGZ C50 C51 C56 120.970 1.50 -DGZ C52 C51 C56 118.060 1.50 -DGZ C51 C52 C53 120.624 1.50 -DGZ C51 C52 H52 119.591 1.50 -DGZ C53 C52 H52 119.786 1.50 -DGZ C52 C53 C54 120.325 1.50 -DGZ C52 C53 H53 119.792 1.50 -DGZ C54 C53 H53 119.883 1.50 -DGZ C53 C54 C55 120.043 1.50 -DGZ C53 C54 H54 119.979 1.50 -DGZ C55 C54 H54 119.979 1.50 -DGZ C54 C55 C56 120.325 1.50 -DGZ C54 C55 H55 119.883 1.50 -DGZ C56 C55 H55 119.792 1.50 -DGZ C51 C56 C55 120.624 1.50 -DGZ C51 C56 H56 119.591 1.50 -DGZ C55 C56 H56 119.786 1.50 -DGZ N7 C57 O10 119.774 3.00 -DGZ N7 C57 C11 119.774 3.00 -DGZ O10 C57 C11 120.452 1.50 +DGZ C2 C1 H1 180.000 3.00 +DGZ C6 N1 C7 124.354 3.00 +DGZ C6 N1 HN1 117.506 3.00 +DGZ C7 N1 HN1 118.140 3.00 +DGZ C1 C2 C3 180.000 3.00 +DGZ C11 N2 C12 121.281 2.58 +DGZ C11 N2 HN2 119.437 1.59 +DGZ C12 N2 HN2 119.282 3.00 +DGZ C2 C3 C4 113.216 3.00 +DGZ C2 C3 H3 108.996 1.50 +DGZ C2 C3 H3A 108.996 1.50 +DGZ C4 C3 H3 109.283 1.50 +DGZ C4 C3 H3A 109.283 1.50 +DGZ H3 C3 H3A 107.484 3.00 +DGZ C13 N3 C28 121.753 2.97 +DGZ C13 N3 HN3 118.571 3.00 +DGZ C28 N3 HN3 119.676 3.00 +DGZ C3 C4 C5 112.997 3.00 +DGZ C3 C4 H4 108.822 1.50 +DGZ C3 C4 H4A 108.822 1.50 +DGZ C5 C4 H4 108.843 1.50 +DGZ C5 C4 H4A 108.843 1.50 +DGZ H4 C4 H4A 107.566 1.82 +DGZ C33 N4 C34 123.304 3.00 +DGZ C33 N4 HN4 117.895 3.00 +DGZ C34 N4 HN4 118.801 3.00 +DGZ C4 C5 C6 112.779 1.69 +DGZ C4 C5 H5 108.951 1.50 +DGZ C4 C5 H5A 108.951 1.50 +DGZ C6 C5 H5 108.933 1.50 +DGZ C6 C5 H5A 108.933 1.50 +DGZ H5 C5 H5A 107.827 1.56 +DGZ C35 N5 C47 122.005 2.97 +DGZ C35 N5 HN5 118.824 3.00 +DGZ C47 N5 HN5 119.171 1.72 +DGZ C29 O5 C30 114.135 3.00 +DGZ N1 C6 O1 121.672 1.50 +DGZ N1 C6 C5 116.724 2.00 +DGZ O1 C6 C5 121.605 1.50 +DGZ C49 N6 HN6 107.713 2.62 +DGZ C49 N6 HN6A 107.713 2.62 +DGZ HN6 N6 HN6A 108.140 3.00 +DGZ C31 O6 C32 112.979 2.89 +DGZ N1 C7 C8 112.594 1.78 +DGZ N1 C7 H7 108.989 1.50 +DGZ N1 C7 H7A 108.989 1.50 +DGZ C8 C7 H7 109.172 2.35 +DGZ C8 C7 H7A 109.172 2.35 +DGZ H7 C7 H7A 107.932 1.94 +DGZ C57 N7 HN7 119.943 3.00 +DGZ C57 N7 HN7A 119.943 3.00 +DGZ HN7 N7 HN7A 120.114 3.00 +DGZ C7 C8 C9 113.186 3.00 +DGZ C7 C8 H8 108.991 1.50 +DGZ C7 C8 H8A 108.991 1.50 +DGZ C9 C8 H8 108.993 1.92 +DGZ C9 C8 H8A 108.993 1.92 +DGZ H8 C8 H8A 107.958 2.23 +DGZ C8 C9 C10 113.403 3.00 +DGZ C8 C9 H9 108.819 1.50 +DGZ C8 C9 H9A 108.819 1.50 +DGZ C10 C9 H9 108.381 1.50 +DGZ C10 C9 H9A 108.381 1.50 +DGZ H9 C9 H9A 107.566 1.82 +DGZ C48 O9 HO9 108.978 3.00 +DGZ C9 C10 C11 114.171 2.05 +DGZ C9 C10 H10 108.413 1.50 +DGZ C9 C10 H10A 108.413 1.50 +DGZ C11 C10 H10 108.732 1.50 +DGZ C11 C10 H10A 108.732 1.50 +DGZ H10 C10 H10A 107.655 1.50 +DGZ N2 C11 C10 110.740 2.58 +DGZ N2 C11 C57 111.162 3.00 +DGZ N2 C11 H11 107.845 1.50 +DGZ C10 C11 C57 110.355 2.79 +DGZ C10 C11 H11 108.286 1.50 +DGZ C57 C11 H11 109.218 1.50 +DGZ N2 C12 O2 123.066 1.50 +DGZ N2 C12 C13 115.950 3.00 +DGZ O2 C12 C13 120.984 2.59 +DGZ N3 C13 C12 111.591 3.00 +DGZ N3 C13 C14 110.977 1.90 +DGZ N3 C13 H13 107.924 1.80 +DGZ C12 C13 C14 110.202 2.67 +DGZ C12 C13 H13 107.790 2.84 +DGZ C14 C13 H13 108.342 2.27 +DGZ C13 C14 C15 113.470 3.00 +DGZ C13 C14 H14 108.697 1.50 +DGZ C13 C14 H14A 108.697 1.50 +DGZ C15 C14 H14 108.859 1.50 +DGZ C15 C14 H14A 108.859 1.50 +DGZ H14 C14 H14A 107.843 2.16 +DGZ C14 C15 C16 121.030 1.50 +DGZ C14 C15 C27 121.030 1.50 +DGZ C16 C15 C27 117.940 1.50 +DGZ C15 C16 C17 121.085 1.50 +DGZ C15 C16 H16 119.382 1.50 +DGZ C17 C16 H16 119.533 1.50 +DGZ C16 C17 C18 120.465 1.50 +DGZ C16 C17 H17 119.703 1.50 +DGZ C18 C17 H17 119.832 1.50 +DGZ C17 C18 C19 120.521 3.00 +DGZ C17 C18 C26 118.958 1.50 +DGZ C19 C18 C26 120.521 3.00 +DGZ O3 C19 C18 119.926 1.66 +DGZ O3 C19 C20 119.926 1.66 +DGZ C18 C19 C20 120.148 1.52 +DGZ C19 C20 C21 120.486 3.00 +DGZ C19 C20 C25 120.486 3.00 +DGZ C21 C20 C25 119.028 1.50 +DGZ C20 C21 C22 120.285 1.50 +DGZ C20 C21 H21 119.898 1.50 +DGZ C22 C21 H21 119.817 1.50 +DGZ C21 C22 C23 120.236 1.50 +DGZ C21 C22 H22 119.827 1.50 +DGZ C23 C22 H22 119.937 1.50 +DGZ C22 C23 C24 119.929 1.50 +DGZ C22 C23 H23 120.036 1.50 +DGZ C24 C23 H23 120.036 1.50 +DGZ C23 C24 C25 120.236 1.50 +DGZ C23 C24 H24 119.937 1.50 +DGZ C25 C24 H24 119.827 1.50 +DGZ C20 C25 C24 120.285 1.50 +DGZ C20 C25 H25 119.898 1.50 +DGZ C24 C25 H25 119.817 1.50 +DGZ C18 C26 C27 120.465 1.50 +DGZ C18 C26 H26 119.832 1.50 +DGZ C27 C26 H26 119.703 1.50 +DGZ C15 C27 C26 121.085 1.50 +DGZ C15 C27 H27 119.382 1.50 +DGZ C26 C27 H27 119.533 1.50 +DGZ N3 C28 O4 124.088 1.50 +DGZ N3 C28 C29 115.818 1.50 +DGZ O4 C28 C29 120.094 1.50 +DGZ O5 C29 C28 110.573 3.00 +DGZ O5 C29 H29 109.252 1.50 +DGZ O5 C29 H29A 109.252 1.50 +DGZ C28 C29 H29 109.564 1.50 +DGZ C28 C29 H29A 109.564 1.50 +DGZ H29 C29 H29A 108.075 1.50 +DGZ O5 C30 C31 109.770 3.00 +DGZ O5 C30 H30 109.645 1.50 +DGZ O5 C30 H30A 109.645 1.50 +DGZ C31 C30 H30 109.687 1.50 +DGZ C31 C30 H30A 109.687 1.50 +DGZ H30 C30 H30A 108.266 1.87 +DGZ O6 C31 C30 109.770 3.00 +DGZ O6 C31 H31 109.645 1.50 +DGZ O6 C31 H31A 109.645 1.50 +DGZ C30 C31 H31 109.687 1.50 +DGZ C30 C31 H31A 109.687 1.50 +DGZ H31 C31 H31A 108.266 1.87 +DGZ O6 C32 C33 109.024 3.00 +DGZ O6 C32 H32 109.845 1.50 +DGZ O6 C32 H32A 109.845 1.50 +DGZ C33 C32 H32 109.990 1.50 +DGZ C33 C32 H32A 109.990 1.50 +DGZ H32 C32 H32A 108.300 2.14 +DGZ N4 C33 C32 112.328 1.50 +DGZ N4 C33 H33 108.581 1.50 +DGZ N4 C33 H33A 108.581 1.50 +DGZ C32 C33 H33 109.241 1.50 +DGZ C32 C33 H33A 109.241 1.50 +DGZ H33 C33 H33A 108.339 3.00 +DGZ N4 C34 O7 122.878 1.50 +DGZ N4 C34 C35 116.361 1.50 +DGZ O7 C34 C35 120.761 2.59 +DGZ N5 C35 C34 111.591 3.00 +DGZ N5 C35 C36 110.977 1.90 +DGZ N5 C35 H35 107.924 1.80 +DGZ C34 C35 C36 110.202 2.67 +DGZ C34 C35 H35 107.790 2.84 +DGZ C36 C35 H35 108.342 2.27 +DGZ C35 C36 C37 113.384 2.65 +DGZ C35 C36 H36 108.697 1.50 +DGZ C35 C36 H36A 108.697 1.50 +DGZ C37 C36 H36 108.878 1.50 +DGZ C37 C36 H36A 108.878 1.50 +DGZ H36 C36 H36A 107.843 2.16 +DGZ C36 C37 C38 120.257 2.28 +DGZ C36 C37 C46 121.348 1.74 +DGZ C38 C37 C46 118.395 1.50 +DGZ C37 C38 C39 121.562 1.50 +DGZ C37 C38 H38 118.937 1.50 +DGZ C39 C38 H38 119.501 1.50 +DGZ C38 C39 C40 121.091 1.50 +DGZ C38 C39 H39 119.537 1.50 +DGZ C40 C39 H39 119.371 1.50 +DGZ C39 C40 C41 122.210 1.51 +DGZ C39 C40 C45 118.973 1.50 +DGZ C41 C40 C45 118.817 1.50 +DGZ C40 C41 C42 120.878 1.50 +DGZ C40 C41 H41 119.443 1.50 +DGZ C42 C41 H41 119.679 1.50 +DGZ C41 C42 C43 120.306 1.50 +DGZ C41 C42 H42 119.862 1.50 +DGZ C43 C42 H42 119.832 1.50 +DGZ C42 C43 C44 120.306 1.50 +DGZ C42 C43 H43 119.832 1.50 +DGZ C44 C43 H43 119.862 1.50 +DGZ C43 C44 C45 120.878 1.50 +DGZ C43 C44 H44 119.679 1.50 +DGZ C45 C44 H44 119.443 1.50 +DGZ C40 C45 C44 118.817 1.50 +DGZ C40 C45 C46 118.783 1.50 +DGZ C44 C45 C46 122.401 1.50 +DGZ C37 C46 C45 121.196 1.50 +DGZ C37 C46 H46 119.324 1.59 +DGZ C45 C46 H46 119.480 1.50 +DGZ N5 C47 O8 123.788 1.50 +DGZ N5 C47 C48 116.316 1.50 +DGZ O8 C47 C48 119.896 2.13 +DGZ O9 C48 C47 110.594 2.83 +DGZ O9 C48 C49 109.289 3.00 +DGZ O9 C48 H48 108.653 2.04 +DGZ C47 C48 C49 113.113 1.50 +DGZ C47 C48 H48 108.654 1.51 +DGZ C49 C48 H48 108.525 1.50 +DGZ N6 C49 C48 111.845 3.00 +DGZ N6 C49 C50 110.978 3.00 +DGZ N6 C49 H49 107.384 3.00 +DGZ C48 C49 C50 110.837 3.00 +DGZ C48 C49 H49 107.737 1.50 +DGZ C50 C49 H49 107.871 1.50 +DGZ C49 C50 C51 113.831 2.16 +DGZ C49 C50 H50 109.037 1.50 +DGZ C49 C50 H50A 109.037 1.50 +DGZ C51 C50 H50 108.859 1.50 +DGZ C51 C50 H50A 108.859 1.50 +DGZ H50 C50 H50A 107.843 2.16 +DGZ C50 C51 C52 120.965 1.50 +DGZ C50 C51 C56 120.965 1.50 +DGZ C52 C51 C56 118.071 1.50 +DGZ C51 C52 C53 120.673 1.50 +DGZ C51 C52 H52 119.564 1.50 +DGZ C53 C52 H52 119.763 1.50 +DGZ C52 C53 C54 120.297 1.50 +DGZ C52 C53 H53 119.796 1.50 +DGZ C54 C53 H53 119.907 1.50 +DGZ C53 C54 C55 119.995 1.50 +DGZ C53 C54 H54 120.000 1.50 +DGZ C55 C54 H54 120.000 1.50 +DGZ C54 C55 C56 120.297 1.50 +DGZ C54 C55 H55 119.907 1.50 +DGZ C56 C55 H55 119.796 1.50 +DGZ C51 C56 C55 120.673 1.50 +DGZ C51 C56 H56 119.564 1.50 +DGZ C55 C56 H56 119.763 1.50 +DGZ N7 C57 O10 123.198 1.50 +DGZ N7 C57 C11 116.261 2.67 +DGZ O10 C57 C11 120.541 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -590,77 +733,76 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DGZ other_tor_1 H1 C1 C2 C3 180.000 10.0 1 -DGZ sp2_sp3_20 C34 N4 C33 C32 120.000 10.0 6 -DGZ sp2_sp2_15 O7 C34 N4 C33 0.000 5.0 2 -DGZ sp2_sp3_26 N1 C6 C5 C4 120.000 10.0 6 -DGZ sp2_sp3_31 C47 N5 C35 C34 0.000 10.0 6 -DGZ sp2_sp2_19 O8 C47 N5 C35 0.000 5.0 2 -DGZ sp3_sp3_22 C28 C29 O5 C30 180.000 10.0 3 -DGZ sp3_sp3_25 C31 C30 O5 C29 180.000 10.0 3 -DGZ sp3_sp3_28 C48 C49 N6 HN6 180.000 10.0 3 -DGZ sp3_sp3_34 C30 C31 O6 C32 180.000 10.0 3 -DGZ sp3_sp3_37 C33 C32 O6 C31 180.000 10.0 3 -DGZ sp3_sp3_40 N1 C7 C8 C9 180.000 10.0 3 -DGZ sp2_sp3_37 O10 C57 N7 HN7 0.000 10.0 6 -DGZ sp2_sp2_3 O1 C6 N1 C7 0.000 5.0 2 -DGZ sp2_sp3_2 C6 N1 C7 C8 120.000 10.0 6 -DGZ sp3_sp3_49 C7 C8 C9 C10 180.000 10.0 3 -DGZ sp3_sp3_58 C11 C10 C9 C8 180.000 10.0 3 -DGZ sp3_sp3_67 C47 C48 O9 HO9 180.000 10.0 3 -DGZ sp3_sp3_70 C9 C10 C11 N2 180.000 10.0 3 -DGZ sp2_sp3_43 N7 C57 C11 N2 0.000 10.0 6 -DGZ sp2_sp3_49 N2 C12 C13 N3 0.000 10.0 6 -DGZ sp3_sp3_79 N3 C13 C14 C15 180.000 10.0 3 -DGZ sp2_sp3_56 C16 C15 C14 C13 -90.000 10.0 6 -DGZ const_sp2_sp2_3 C14 C15 C16 C17 180.000 5.0 2 -DGZ const_103 C14 C15 C27 C26 180.000 10.0 2 -DGZ const_sp2_sp2_5 C15 C16 C17 C18 0.000 5.0 2 -DGZ const_10 C16 C17 C18 C19 180.000 10.0 2 -DGZ sp2_sp2_22 C17 C18 C19 O3 0.000 5.0 2 -DGZ const_15 C19 C18 C26 C27 180.000 10.0 2 -DGZ sp2_sp2_27 O3 C19 C20 C21 0.000 5.0 2 -DGZ const_23 C19 C20 C21 C22 180.000 10.0 2 -DGZ const_107 C19 C20 C25 C24 180.000 10.0 2 -DGZ const_25 C20 C21 C22 C23 0.000 10.0 2 -DGZ const_29 C21 C22 C23 C24 0.000 10.0 2 -DGZ const_33 C22 C23 C24 C25 0.000 10.0 2 -DGZ sp3_sp3_1 C1 C2 C3 C4 180.000 10.0 3 -DGZ const_37 C23 C24 C25 C20 0.000 10.0 2 -DGZ const_17 C18 C26 C27 C15 0.000 10.0 2 -DGZ sp2_sp3_62 N3 C28 C29 O5 120.000 10.0 6 -DGZ sp3_sp3_88 O5 C30 C31 O6 180.000 10.0 3 -DGZ sp3_sp3_97 O6 C32 C33 N4 180.000 10.0 3 -DGZ sp2_sp3_7 C12 N2 C11 C10 0.000 10.0 6 -DGZ sp2_sp2_7 O2 C12 N2 C11 0.000 5.0 2 -DGZ sp2_sp3_67 N4 C34 C35 N5 0.000 10.0 6 -DGZ sp3_sp3_106 N5 C35 C36 C37 180.000 10.0 3 -DGZ sp2_sp3_74 C38 C37 C36 C35 -90.000 10.0 6 -DGZ const_43 C36 C37 C38 C39 180.000 10.0 2 -DGZ const_111 C36 C37 C46 C45 180.000 10.0 2 -DGZ const_45 C37 C38 C39 C40 0.000 10.0 2 -DGZ const_50 C38 C39 C40 C41 180.000 10.0 2 -DGZ const_63 C39 C40 C41 C42 180.000 10.0 2 -DGZ const_54 C39 C40 C45 C44 180.000 10.0 2 -DGZ const_65 C40 C41 C42 C43 0.000 10.0 2 -DGZ const_69 C41 C42 C43 C44 0.000 10.0 2 -DGZ const_73 C42 C43 C44 C45 0.000 10.0 2 -DGZ const_77 C43 C44 C45 C40 0.000 10.0 2 -DGZ const_57 C40 C45 C46 C37 0.000 10.0 2 -DGZ sp2_sp3_79 N5 C47 C48 O9 0.000 10.0 6 -DGZ sp3_sp3_115 O9 C48 C49 N6 180.000 10.0 3 -DGZ sp3_sp3_124 N6 C49 C50 C51 180.000 10.0 3 -DGZ sp2_sp3_86 C52 C51 C50 C49 -90.000 10.0 6 -DGZ const_83 C50 C51 C52 C53 180.000 10.0 2 -DGZ const_115 C50 C51 C56 C55 180.000 10.0 2 -DGZ const_85 C51 C52 C53 C54 0.000 10.0 2 -DGZ const_89 C52 C53 C54 C55 0.000 10.0 2 -DGZ sp3_sp3_4 C2 C3 C4 C5 180.000 10.0 3 -DGZ const_93 C53 C54 C55 C56 0.000 10.0 2 -DGZ const_97 C54 C55 C56 C51 0.000 10.0 2 -DGZ sp2_sp3_13 C28 N3 C13 C12 0.000 10.0 6 -DGZ sp2_sp2_11 O4 C28 N3 C13 0.000 5.0 2 -DGZ sp3_sp3_13 C3 C4 C5 C6 180.000 10.0 3 +DGZ sp2_sp3_1 C34 N4 C33 C32 120.000 20.0 6 +DGZ sp2_sp2_1 O7 C34 N4 C33 0.000 5.0 2 +DGZ sp2_sp3_2 N1 C6 C5 C4 120.000 20.0 6 +DGZ sp2_sp3_3 C47 N5 C35 C34 0.000 20.0 6 +DGZ sp2_sp2_2 O8 C47 N5 C35 0.000 5.0 2 +DGZ sp3_sp3_1 C28 C29 O5 C30 180.000 10.0 3 +DGZ sp3_sp3_2 C31 C30 O5 C29 180.000 10.0 3 +DGZ sp3_sp3_3 C48 C49 N6 HN6 180.000 10.0 3 +DGZ sp3_sp3_4 C30 C31 O6 C32 180.000 10.0 3 +DGZ sp3_sp3_5 C33 C32 O6 C31 180.000 10.0 3 +DGZ sp3_sp3_6 N1 C7 C8 C9 180.000 10.0 3 +DGZ sp2_sp2_3 O10 C57 N7 HN7 0.000 5.0 2 +DGZ sp2_sp2_4 O1 C6 N1 C7 0.000 5.0 2 +DGZ sp2_sp3_4 C6 N1 C7 C8 120.000 20.0 6 +DGZ sp3_sp3_7 C7 C8 C9 C10 180.000 10.0 3 +DGZ sp3_sp3_8 C11 C10 C9 C8 180.000 10.0 3 +DGZ sp3_sp3_9 C47 C48 O9 HO9 180.000 10.0 3 +DGZ sp3_sp3_10 C9 C10 C11 N2 180.000 10.0 3 +DGZ sp2_sp3_5 N7 C57 C11 N2 0.000 20.0 6 +DGZ sp2_sp3_6 N2 C12 C13 N3 0.000 20.0 6 +DGZ sp3_sp3_11 N3 C13 C14 C15 180.000 10.0 3 +DGZ sp2_sp3_7 C16 C15 C14 C13 -90.000 20.0 6 +DGZ const_0 C14 C15 C16 C17 180.000 0.0 1 +DGZ const_1 C14 C15 C27 C26 180.000 0.0 1 +DGZ const_2 C15 C16 C17 C18 0.000 0.0 1 +DGZ const_3 C16 C17 C18 C19 180.000 0.0 1 +DGZ sp2_sp2_5 C17 C18 C19 O3 0.000 5.0 2 +DGZ const_4 C19 C18 C26 C27 180.000 0.0 1 +DGZ sp2_sp2_6 O3 C19 C20 C21 0.000 5.0 2 +DGZ const_5 C19 C20 C21 C22 180.000 0.0 1 +DGZ const_6 C19 C20 C25 C24 180.000 0.0 1 +DGZ const_7 C20 C21 C22 C23 0.000 0.0 1 +DGZ const_8 C21 C22 C23 C24 0.000 0.0 1 +DGZ const_9 C22 C23 C24 C25 0.000 0.0 1 +DGZ const_10 C23 C24 C25 C20 0.000 0.0 1 +DGZ const_11 C18 C26 C27 C15 0.000 0.0 1 +DGZ sp2_sp3_8 N3 C28 C29 O5 120.000 20.0 6 +DGZ sp3_sp3_12 O5 C30 C31 O6 180.000 10.0 3 +DGZ sp3_sp3_13 O6 C32 C33 N4 180.000 10.0 3 +DGZ sp2_sp3_9 C12 N2 C11 C10 0.000 20.0 6 +DGZ sp2_sp2_7 O2 C12 N2 C11 0.000 5.0 2 +DGZ sp2_sp3_10 N4 C34 C35 N5 0.000 20.0 6 +DGZ sp3_sp3_14 N5 C35 C36 C37 180.000 10.0 3 +DGZ sp2_sp3_11 C38 C37 C36 C35 -90.000 20.0 6 +DGZ const_12 C36 C37 C38 C39 180.000 0.0 1 +DGZ const_13 C36 C37 C46 C45 180.000 0.0 1 +DGZ const_14 C37 C38 C39 C40 0.000 0.0 1 +DGZ const_15 C38 C39 C40 C41 180.000 0.0 1 +DGZ const_16 C39 C40 C41 C42 180.000 0.0 1 +DGZ const_17 C39 C40 C45 C44 180.000 0.0 1 +DGZ const_18 C40 C41 C42 C43 0.000 0.0 1 +DGZ const_19 C41 C42 C43 C44 0.000 0.0 1 +DGZ const_20 C42 C43 C44 C45 0.000 0.0 1 +DGZ const_21 C43 C44 C45 C40 0.000 0.0 1 +DGZ const_22 C40 C45 C46 C37 0.000 0.0 1 +DGZ sp2_sp3_12 N5 C47 C48 O9 0.000 20.0 6 +DGZ sp3_sp3_15 O9 C48 C49 N6 180.000 10.0 3 +DGZ sp3_sp3_16 N6 C49 C50 C51 180.000 10.0 3 +DGZ sp2_sp3_13 C52 C51 C50 C49 -90.000 20.0 6 +DGZ const_23 C50 C51 C52 C53 180.000 0.0 1 +DGZ const_24 C50 C51 C56 C55 180.000 0.0 1 +DGZ const_25 C51 C52 C53 C54 0.000 0.0 1 +DGZ const_26 C52 C53 C54 C55 0.000 0.0 1 +DGZ sp3_sp3_17 C2 C3 C4 C5 180.000 10.0 3 +DGZ const_27 C53 C54 C55 C56 0.000 0.0 1 +DGZ const_28 C54 C55 C56 C51 0.000 0.0 1 +DGZ sp2_sp3_14 C28 N3 C13 C12 0.000 20.0 6 +DGZ sp2_sp2_8 O4 C28 N3 C13 0.000 5.0 2 +DGZ sp3_sp3_18 C3 C4 C5 C6 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -669,137 +811,188 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -DGZ chir_1 C11 N2 C57 C10 positive -DGZ chir_2 C13 N3 C12 C14 positive -DGZ chir_3 C35 N5 C34 C36 positive -DGZ chir_4 C48 O9 C47 C49 positive -DGZ chir_5 C49 N6 C48 C50 negative +DGZ chir_1 C11 N2 C57 C10 positive +DGZ chir_2 C13 N3 C12 C14 positive +DGZ chir_3 C35 N5 C34 C36 positive +DGZ chir_4 C48 O9 C47 C49 positive +DGZ chir_5 C49 N6 C48 C50 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DGZ plan-1 C36 0.020 -DGZ plan-1 C37 0.020 -DGZ plan-1 C38 0.020 -DGZ plan-1 C39 0.020 -DGZ plan-1 C40 0.020 -DGZ plan-1 C41 0.020 -DGZ plan-1 C42 0.020 -DGZ plan-1 C43 0.020 -DGZ plan-1 C44 0.020 -DGZ plan-1 C45 0.020 -DGZ plan-1 C46 0.020 -DGZ plan-1 H38 0.020 -DGZ plan-1 H39 0.020 -DGZ plan-1 H41 0.020 -DGZ plan-1 H42 0.020 -DGZ plan-1 H43 0.020 -DGZ plan-1 H44 0.020 -DGZ plan-1 H46 0.020 -DGZ plan-2 C14 0.020 -DGZ plan-2 C15 0.020 -DGZ plan-2 C16 0.020 -DGZ plan-2 C17 0.020 -DGZ plan-2 C18 0.020 -DGZ plan-2 C19 0.020 -DGZ plan-2 C26 0.020 -DGZ plan-2 C27 0.020 -DGZ plan-2 H16 0.020 -DGZ plan-2 H17 0.020 -DGZ plan-2 H26 0.020 -DGZ plan-2 H27 0.020 -DGZ plan-3 C19 0.020 -DGZ plan-3 C20 0.020 -DGZ plan-3 C21 0.020 -DGZ plan-3 C22 0.020 -DGZ plan-3 C23 0.020 -DGZ plan-3 C24 0.020 -DGZ plan-3 C25 0.020 -DGZ plan-3 H21 0.020 -DGZ plan-3 H22 0.020 -DGZ plan-3 H23 0.020 -DGZ plan-3 H24 0.020 -DGZ plan-3 H25 0.020 -DGZ plan-4 C50 0.020 -DGZ plan-4 C51 0.020 -DGZ plan-4 C52 0.020 -DGZ plan-4 C53 0.020 -DGZ plan-4 C54 0.020 -DGZ plan-4 C55 0.020 -DGZ plan-4 C56 0.020 -DGZ plan-4 H52 0.020 -DGZ plan-4 H53 0.020 -DGZ plan-4 H54 0.020 -DGZ plan-4 H55 0.020 -DGZ plan-4 H56 0.020 -DGZ plan-5 C6 0.020 -DGZ plan-5 C7 0.020 -DGZ plan-5 HN1 0.020 -DGZ plan-5 N1 0.020 -DGZ plan-6 C11 0.020 -DGZ plan-6 C12 0.020 -DGZ plan-6 HN2 0.020 -DGZ plan-6 N2 0.020 -DGZ plan-7 C13 0.020 -DGZ plan-7 C28 0.020 -DGZ plan-7 HN3 0.020 -DGZ plan-7 N3 0.020 -DGZ plan-8 C33 0.020 -DGZ plan-8 C34 0.020 -DGZ plan-8 HN4 0.020 -DGZ plan-8 N4 0.020 -DGZ plan-9 C35 0.020 -DGZ plan-9 C47 0.020 -DGZ plan-9 HN5 0.020 -DGZ plan-9 N5 0.020 -DGZ plan-10 C5 0.020 -DGZ plan-10 C6 0.020 -DGZ plan-10 N1 0.020 -DGZ plan-10 O1 0.020 -DGZ plan-11 C12 0.020 -DGZ plan-11 C13 0.020 -DGZ plan-11 N2 0.020 -DGZ plan-11 O2 0.020 -DGZ plan-12 C18 0.020 -DGZ plan-12 C19 0.020 -DGZ plan-12 C20 0.020 -DGZ plan-12 O3 0.020 -DGZ plan-13 C28 0.020 -DGZ plan-13 C29 0.020 -DGZ plan-13 N3 0.020 -DGZ plan-13 O4 0.020 -DGZ plan-14 C34 0.020 -DGZ plan-14 C35 0.020 -DGZ plan-14 N4 0.020 -DGZ plan-14 O7 0.020 -DGZ plan-15 C47 0.020 -DGZ plan-15 C48 0.020 -DGZ plan-15 N5 0.020 -DGZ plan-15 O8 0.020 -DGZ plan-16 C11 0.020 -DGZ plan-16 C57 0.020 -DGZ plan-16 N7 0.020 -DGZ plan-16 O10 0.020 +DGZ plan-1 C14 0.020 +DGZ plan-1 C15 0.020 +DGZ plan-1 C16 0.020 +DGZ plan-1 C17 0.020 +DGZ plan-1 C18 0.020 +DGZ plan-1 C19 0.020 +DGZ plan-1 C26 0.020 +DGZ plan-1 C27 0.020 +DGZ plan-1 H16 0.020 +DGZ plan-1 H17 0.020 +DGZ plan-1 H26 0.020 +DGZ plan-1 H27 0.020 +DGZ plan-2 C19 0.020 +DGZ plan-2 C20 0.020 +DGZ plan-2 C21 0.020 +DGZ plan-2 C22 0.020 +DGZ plan-2 C23 0.020 +DGZ plan-2 C24 0.020 +DGZ plan-2 C25 0.020 +DGZ plan-2 H21 0.020 +DGZ plan-2 H22 0.020 +DGZ plan-2 H23 0.020 +DGZ plan-2 H24 0.020 +DGZ plan-2 H25 0.020 +DGZ plan-3 C36 0.020 +DGZ plan-3 C37 0.020 +DGZ plan-3 C38 0.020 +DGZ plan-3 C39 0.020 +DGZ plan-3 C40 0.020 +DGZ plan-3 C41 0.020 +DGZ plan-3 C44 0.020 +DGZ plan-3 C45 0.020 +DGZ plan-3 C46 0.020 +DGZ plan-3 H38 0.020 +DGZ plan-3 H39 0.020 +DGZ plan-3 H46 0.020 +DGZ plan-4 C39 0.020 +DGZ plan-4 C40 0.020 +DGZ plan-4 C41 0.020 +DGZ plan-4 C42 0.020 +DGZ plan-4 C43 0.020 +DGZ plan-4 C44 0.020 +DGZ plan-4 C45 0.020 +DGZ plan-4 C46 0.020 +DGZ plan-4 H41 0.020 +DGZ plan-4 H42 0.020 +DGZ plan-4 H43 0.020 +DGZ plan-4 H44 0.020 +DGZ plan-5 C50 0.020 +DGZ plan-5 C51 0.020 +DGZ plan-5 C52 0.020 +DGZ plan-5 C53 0.020 +DGZ plan-5 C54 0.020 +DGZ plan-5 C55 0.020 +DGZ plan-5 C56 0.020 +DGZ plan-5 H52 0.020 +DGZ plan-5 H53 0.020 +DGZ plan-5 H54 0.020 +DGZ plan-5 H55 0.020 +DGZ plan-5 H56 0.020 +DGZ plan-6 C6 0.020 +DGZ plan-6 C7 0.020 +DGZ plan-6 HN1 0.020 +DGZ plan-6 N1 0.020 +DGZ plan-7 C11 0.020 +DGZ plan-7 C12 0.020 +DGZ plan-7 HN2 0.020 +DGZ plan-7 N2 0.020 +DGZ plan-8 C13 0.020 +DGZ plan-8 C28 0.020 +DGZ plan-8 HN3 0.020 +DGZ plan-8 N3 0.020 +DGZ plan-9 C33 0.020 +DGZ plan-9 C34 0.020 +DGZ plan-9 HN4 0.020 +DGZ plan-9 N4 0.020 +DGZ plan-10 C35 0.020 +DGZ plan-10 C47 0.020 +DGZ plan-10 HN5 0.020 +DGZ plan-10 N5 0.020 +DGZ plan-11 C5 0.020 +DGZ plan-11 C6 0.020 +DGZ plan-11 N1 0.020 +DGZ plan-11 O1 0.020 +DGZ plan-12 C57 0.020 +DGZ plan-12 HN7 0.020 +DGZ plan-12 HN7A 0.020 +DGZ plan-12 N7 0.020 +DGZ plan-13 C12 0.020 +DGZ plan-13 C13 0.020 +DGZ plan-13 N2 0.020 +DGZ plan-13 O2 0.020 +DGZ plan-14 C18 0.020 +DGZ plan-14 C19 0.020 +DGZ plan-14 C20 0.020 +DGZ plan-14 O3 0.020 +DGZ plan-15 C28 0.020 +DGZ plan-15 C29 0.020 +DGZ plan-15 N3 0.020 +DGZ plan-15 O4 0.020 +DGZ plan-16 C34 0.020 +DGZ plan-16 C35 0.020 +DGZ plan-16 N4 0.020 +DGZ plan-16 O7 0.020 +DGZ plan-17 C47 0.020 +DGZ plan-17 C48 0.020 +DGZ plan-17 N5 0.020 +DGZ plan-17 O8 0.020 +DGZ plan-18 C11 0.020 +DGZ plan-18 C57 0.020 +DGZ plan-18 N7 0.020 +DGZ plan-18 O10 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DGZ ring-1 C15 YES +DGZ ring-1 C16 YES +DGZ ring-1 C17 YES +DGZ ring-1 C18 YES +DGZ ring-1 C26 YES +DGZ ring-1 C27 YES +DGZ ring-2 C20 YES +DGZ ring-2 C21 YES +DGZ ring-2 C22 YES +DGZ ring-2 C23 YES +DGZ ring-2 C24 YES +DGZ ring-2 C25 YES +DGZ ring-3 C37 YES +DGZ ring-3 C38 YES +DGZ ring-3 C39 YES +DGZ ring-3 C40 YES +DGZ ring-3 C45 YES +DGZ ring-3 C46 YES +DGZ ring-4 C40 YES +DGZ ring-4 C41 YES +DGZ ring-4 C42 YES +DGZ ring-4 C43 YES +DGZ ring-4 C44 YES +DGZ ring-4 C45 YES +DGZ ring-5 C51 YES +DGZ ring-5 C52 YES +DGZ ring-5 C53 YES +DGZ ring-5 C54 YES +DGZ ring-5 C55 YES +DGZ ring-5 C56 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -DGZ SMILES ACDLabs 12.01 O=C(N)C(NC(=O)C(NC(=O)COCCOCCNC(=O)C(NC(=O)C(O)C(N)Cc1ccccc1)Cc3cc2ccccc2cc3)Cc4ccc(cc4)C(=O)c5ccccc5)CCCCNC(=O)CCCC#C -DGZ InChI InChI 1.03 InChI=1S/C57H67N7O10/c1-2-3-6-22-50(65)60-29-14-13-21-47(54(59)69)63-56(71)49(36-40-23-27-44(28-24-40)52(67)43-18-9-5-10-19-43)62-51(66)38-74-33-32-73-31-30-61-55(70)48(37-41-25-26-42-17-11-12-20-45(42)34-41)64-57(72)53(68)46(58)35-39-15-7-4-8-16-39/h1,4-5,7-12,15-20,23-28,34,46-49,53,68H,3,6,13-14,21-22,29-33,35-38,58H2,(H2,59,69)(H,60,65)(H,61,70)(H,62,66)(H,63,71)(H,64,72)/t46-,47+,48+,49+,53+/m1/s1 -DGZ InChIKey InChI 1.03 DTRONJOHRJXFLK-VGMISYGZSA-N -DGZ SMILES_CANONICAL CACTVS 3.370 N[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCCOCCOCC(=O)N[C@@H](Cc4ccc(cc4)C(=O)c5ccccc5)C(=O)N[C@@H](CCCCNC(=O)CCCC#C)C(N)=O -DGZ SMILES CACTVS 3.370 N[CH](Cc1ccccc1)[CH](O)C(=O)N[CH](Cc2ccc3ccccc3c2)C(=O)NCCOCCOCC(=O)N[CH](Cc4ccc(cc4)C(=O)c5ccccc5)C(=O)N[CH](CCCCNC(=O)CCCC#C)C(N)=O -DGZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 C#CCCCC(=O)NCCCC[C@@H](C(=O)N)NC(=O)[C@H](Cc1ccc(cc1)C(=O)c2ccccc2)NC(=O)COCCOCCNC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H]([C@@H](Cc5ccccc5)N)O -DGZ SMILES "OpenEye OEToolkits" 1.7.2 C#CCCCC(=O)NCCCCC(C(=O)N)NC(=O)C(Cc1ccc(cc1)C(=O)c2ccccc2)NC(=O)COCCOCCNC(=O)C(Cc3ccc4ccccc4c3)NC(=O)C(C(Cc5ccccc5)N)O +DGZ SMILES ACDLabs 12.01 "O=C(N)C(NC(=O)C(NC(=O)COCCOCCNC(=O)C(NC(=O)C(O)C(N)Cc1ccccc1)Cc3cc2ccccc2cc3)Cc4ccc(cc4)C(=O)c5ccccc5)CCCCNC(=O)CCCC#C" +DGZ InChI InChI 1.03 +;InChI=1S/C57H67N7O10/c1-2-3-6-22-50(65)60-29-14-13-21-47(54(59)69)63-56(71)49(36-40-23-27-44(28-24-40)52(67)43-18-9-5-10-19-43)62-51(66)38-74-33-32-73-31-30-61-55(70)48(37-41-25-26-42-17-11-12-20-45(42)34-41)64-57(72)53(68)46(58)35-39-15-7-4-8-16-39/h1,4-5,7-12,15-20,23-28,34,46-49,53,68H,3,6,13-14,21-22,29-33,35-38,58H2,(H2,59,69)(H,60,65)(H,61,70)(H,62,66)(H,63,71)(H,64,72)/t46-,47+,48+,49+,53+/m1/s1 +; +DGZ InChIKey InChI 1.03 DTRONJOHRJXFLK-VGMISYGZSA-N +DGZ SMILES_CANONICAL CACTVS 3.370 "N[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCCOCCOCC(=O)N[C@@H](Cc4ccc(cc4)C(=O)c5ccccc5)C(=O)N[C@@H](CCCCNC(=O)CCCC#C)C(N)=O" +DGZ SMILES CACTVS 3.370 "N[CH](Cc1ccccc1)[CH](O)C(=O)N[CH](Cc2ccc3ccccc3c2)C(=O)NCCOCCOCC(=O)N[CH](Cc4ccc(cc4)C(=O)c5ccccc5)C(=O)N[CH](CCCCNC(=O)CCCC#C)C(N)=O" +DGZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C#CCCCC(=O)NCCCC[C@@H](C(=O)N)NC(=O)[C@H](Cc1ccc(cc1)C(=O)c2ccccc2)NC(=O)COCCOCCNC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H]([C@@H](Cc5ccccc5)N)O" +DGZ SMILES "OpenEye OEToolkits" 1.7.2 "C#CCCCC(=O)NCCCCC(C(=O)N)NC(=O)C(Cc1ccc(cc1)C(=O)c2ccccc2)NC(=O)COCCOCCNC(=O)C(Cc3ccc4ccccc4c3)NC(=O)C(C(Cc5ccccc5)N)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DGZ acedrg 243 "dictionary generator" -DGZ acedrg_database 11 "data source" -DGZ rdkit 2017.03.2 "Chemoinformatics tool" -DGZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DGZ acedrg 326 "dictionary generator" +DGZ acedrg_database 12 "data source" +DGZ rdkit 2023.03.3 "Chemoinformatics tool" +DGZ servalcat 0.4.120 'optimization tool' diff --git a/d/DH3.cif b/d/DH3.cif index 717195ed2..2c0028a4a 100644 --- a/d/DH3.cif +++ b/d/DH3.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,126 +7,181 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DH3 DH3 "2,4-DIAMINO-5-[3',4'-DIMETHOXY-5'-(5-CARBOXYL-1-PENTYNYL)]BENZYL PYRIMIDINE" NON-POLYMER 48 27 . -# +DH3 DH3 "2,4-DIAMINO-5-[3',4'-DIMETHOXY-5'-(5-CARBOXYL-1-PENTYNYL)]BENZYL PYRIMIDINE" NON-POLYMER 48 27 . + data_comp_DH3 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DH3 N4 N NH2 0 48.668 0.680 15.465 -DH3 C4 C CR6 0 47.952 0.488 14.344 -DH3 N3 N NRD6 0 47.170 -0.614 14.311 -DH3 C2 C CR6 0 46.441 -0.834 13.201 -DH3 N2 N NH2 0 45.670 -1.922 13.170 -DH3 N1 N NRD6 0 46.439 -0.023 12.114 -DH3 C6 C CR16 0 47.220 1.068 12.161 -DH3 C5 C CR6 0 48.011 1.392 13.252 -DH3 C51 C CH2 0 48.877 2.639 13.252 -DH3 "C1'" C CR6 0 50.201 2.466 12.536 -DH3 "C6'" C CR16 0 50.478 3.153 11.352 -DH3 C52 C CR6 0 51.701 2.995 10.685 -DH3 C53 C CSP 0 51.962 3.716 9.466 -DH3 C54 C CSP 0 52.147 4.257 8.422 -DH3 C1 C CH2 0 52.396 4.832 7.095 -DH3 C3 C CH2 0 51.608 4.120 6.009 -DH3 C7 C CH2 0 52.146 2.737 5.684 -DH3 C8 C C 0 51.529 2.090 4.457 -DH3 O10 O O 0 51.703 2.639 3.351 -DH3 O9 O OC -1 50.877 1.038 4.609 -DH3 "C4'" C CR6 0 52.668 2.121 11.224 -DH3 O5 O O2 0 53.857 1.978 10.560 -DH3 "C5'" C CH3 0 53.893 0.927 9.597 -DH3 "C3'" C CR6 0 52.392 1.427 12.416 -DH3 O4 O O2 0 53.387 0.603 12.863 -DH3 C4B C CH3 0 54.420 1.187 13.652 -DH3 "C2'" C CR16 0 51.171 1.602 13.058 -DH3 HN41 H H 0 49.473 0.340 15.532 -DH3 HN42 H H 0 48.328 1.145 16.126 -DH3 HN21 H H 0 44.839 -1.860 12.898 -DH3 HN22 H H 0 45.997 -2.696 13.422 -DH3 H6 H H 0 47.231 1.641 11.417 -DH3 H511 H H 0 49.048 2.905 14.182 -DH3 H512 H H 0 48.371 3.362 12.821 -DH3 "H6'" H H 0 49.825 3.736 10.998 -DH3 H11 H H 0 53.357 4.769 6.897 -DH3 H12 H H 0 52.148 5.783 7.110 -DH3 H31 H H 0 51.623 4.670 5.198 -DH3 H32 H H 0 50.674 4.043 6.298 -DH3 H71 H H 0 51.993 2.149 6.454 -DH3 H72 H H 0 53.116 2.799 5.548 -DH3 "H5'1" H H 0 53.216 1.085 8.919 -DH3 "H5'2" H H 0 53.722 0.078 10.036 -DH3 "H5'3" H H 0 54.770 0.904 9.180 -DH3 "H4'1" H H 0 54.032 1.589 14.446 -DH3 "H4'2" H H 0 54.877 1.869 13.133 -DH3 "H4'3" H H 0 55.054 0.500 13.913 -DH3 "H2'" H H 0 50.995 1.130 13.858 +DH3 N4 N4 N NH2 0 -4.743 -0.391 0.444 +DH3 C4 C4 C CR6 0 -4.444 0.918 0.315 +DH3 N3 N3 N N20 0 -4.957 1.721 1.266 +DH3 C2 C2 C CR6 0 -4.689 3.040 1.183 +DH3 N2 N2 N NH2 0 -5.207 3.834 2.141 +DH3 N1 N1 N N20 0 -3.950 3.621 0.226 +DH3 C6 C6 C CR16 0 -3.454 2.787 -0.706 +DH3 C5 C5 C CR6 0 -3.652 1.428 -0.743 +DH3 C51 C51 C CH2 0 -3.044 0.586 -1.840 +DH3 "C1'" C1' C CR6 0 -1.799 -0.196 -1.472 +DH3 "C6'" C6' C CR16 0 -0.626 0.462 -1.142 +DH3 C52 C52 C CR6 0 0.528 -0.240 -0.801 +DH3 C53 C53 C CSP 0 1.728 0.470 -0.462 +DH3 C54 C54 C CSP 0 2.715 1.076 -0.178 +DH3 C1 C1 C CH2 0 3.919 1.834 0.168 +DH3 C3 C3 C CH2 0 5.003 0.953 0.797 +DH3 C7 C7 C CH2 0 6.289 1.684 1.162 +DH3 C8 C8 C C 0 7.383 0.791 1.718 +DH3 O10 O10 O O 0 7.410 0.586 2.950 +DH3 O9 O9 O OC -1 8.207 0.299 0.919 +DH3 "C4'" C4' C CR6 0 0.506 -1.641 -0.793 +DH3 O5 O5 O O 0 1.715 -2.207 -0.438 +DH3 "C5'" C5* C CH3 0 2.158 -3.560 -0.300 +DH3 "C3'" C3' C CR6 0 -0.684 -2.336 -1.129 +DH3 O4 O4 O O 0 -0.590 -3.708 -1.087 +DH3 C4B C4* C CH3 0 -1.693 -4.569 -1.401 +DH3 "C2'" C2' C CR16 0 -1.818 -1.593 -1.463 +DH3 HN41 HN41 H H 0 -5.245 -0.654 1.113 +DH3 HN42 HN42 H H 0 -4.453 -1.000 -0.109 +DH3 HN21 HN21 H H 0 -5.058 4.699 2.127 +DH3 HN22 HN22 H H 0 -5.697 3.491 2.785 +DH3 H6 H6 H H 0 -2.930 3.170 -1.391 +DH3 H511 H511 H H 0 -2.825 1.175 -2.597 +DH3 H512 H512 H H 0 -3.735 -0.040 -2.152 +DH3 "H6'" H6' H H 0 -0.611 1.407 -1.147 +DH3 H11 H11 H H 0 3.675 2.548 0.794 +DH3 H12 H12 H H 0 4.271 2.256 -0.643 +DH3 H31 H31 H H 0 5.216 0.228 0.172 +DH3 H32 H32 H H 0 4.635 0.537 1.606 +DH3 H71 H71 H H 0 6.084 2.375 1.828 +DH3 H72 H72 H H 0 6.636 2.137 0.363 +DH3 "H5'1" H5'1 H H 0 1.625 -4.008 0.376 +DH3 "H5'2" H5'2 H H 0 3.091 -3.567 -0.031 +DH3 "H5'3" H5'3 H H 0 2.063 -4.021 -1.149 +DH3 "H4'1" H4'1 H H 0 -2.427 -4.393 -0.789 +DH3 "H4'2" H4'2 H H 0 -1.414 -5.494 -1.311 +DH3 "H4'3" H4'3 H H 0 -1.984 -4.407 -2.313 +DH3 "H2'" H2' H H 0 -2.621 -2.033 -1.691 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DH3 N4 N(C[6a]C[6a]N[6a])(H)2 +DH3 C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|H<1>,1|N<2>,1|N<3>} +DH3 N3 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<3>,1|C<4>} +DH3 C2 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|H<1>,1|N<3>} +DH3 N2 N(C[6a]N[6a]2)(H)2 +DH3 N1 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){1|C<3>,1|C<4>} +DH3 C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|N<2>,2|N<3>} +DH3 C5 C[6a](C[6a]N[6a]H)(C[6a]N[6a]N)(CC[6a]HH){1|C<3>} +DH3 C51 C(C[6a]C[6a]2)2(H)2 +DH3 "C1'" C[6a](C[6a]C[6a]H)2(CC[6a]HH){1|C<2>,1|C<3>,1|O<2>} +DH3 "C6'" C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|O<2>} +DH3 C52 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC){1|C<3>,1|C<4>,1|O<2>} +DH3 C53 C(C[6a]C[6a]2)(CC) +DH3 C54 C(CC[6a])(CCHH) +DH3 C1 C(CCHH)(CC)(H)2 +DH3 C3 C(CCHH)2(H)2 +DH3 C7 C(CCHH)(COO)(H)2 +DH3 C8 C(CCHH)(O)2 +DH3 O10 O(CCO) +DH3 O9 O(CCO) +DH3 "C4'" C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(OC){1|C<3>,2|H<1>} +DH3 O5 O(C[6a]C[6a]2)(CH3) +DH3 "C5'" C(OC[6a])(H)3 +DH3 "C3'" C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<2>,1|C<3>,1|C<4>} +DH3 O4 O(C[6a]C[6a]2)(CH3) +DH3 C4B C(OC[6a])(H)3 +DH3 "C2'" C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +DH3 HN41 H(NC[6a]H) +DH3 HN42 H(NC[6a]H) +DH3 HN21 H(NC[6a]H) +DH3 HN22 H(NC[6a]H) +DH3 H6 H(C[6a]C[6a]N[6a]) +DH3 H511 H(CC[6a]2H) +DH3 H512 H(CC[6a]2H) +DH3 "H6'" H(C[6a]C[6a]2) +DH3 H11 H(CCCH) +DH3 H12 H(CCCH) +DH3 H31 H(CCCH) +DH3 H32 H(CCCH) +DH3 H71 H(CCCH) +DH3 H72 H(CCCH) +DH3 "H5'1" H(CHHO) +DH3 "H5'2" H(CHHO) +DH3 "H5'3" H(CHHO) +DH3 "H4'1" H(CHHO) +DH3 "H4'2" H(CHHO) +DH3 "H4'3" H(CHHO) +DH3 "H2'" H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DH3 N4 C4 SINGLE n 1.343 0.0151 1.343 0.0151 -DH3 C4 N3 DOUBLE y 1.348 0.0100 1.348 0.0100 -DH3 C4 C5 SINGLE y 1.410 0.0130 1.410 0.0130 -DH3 N3 C2 SINGLE y 1.342 0.0100 1.342 0.0100 -DH3 C2 N2 SINGLE n 1.334 0.0100 1.334 0.0100 -DH3 C2 N1 DOUBLE y 1.352 0.0100 1.352 0.0100 -DH3 N1 C6 SINGLE y 1.338 0.0100 1.338 0.0100 -DH3 C6 C5 DOUBLE y 1.382 0.0100 1.382 0.0100 -DH3 C5 C51 SINGLE n 1.517 0.0100 1.517 0.0100 -DH3 C51 "C1'" SINGLE n 1.514 0.0100 1.514 0.0100 -DH3 "C1'" "C6'" DOUBLE y 1.393 0.0100 1.393 0.0100 -DH3 "C1'" "C2'" SINGLE y 1.396 0.0100 1.396 0.0100 -DH3 "C6'" C52 SINGLE y 1.398 0.0119 1.398 0.0119 -DH3 C52 C53 SINGLE n 1.439 0.0120 1.439 0.0120 -DH3 C52 "C4'" DOUBLE y 1.406 0.0100 1.406 0.0100 -DH3 C53 C54 TRIPLE n 1.190 0.0100 1.190 0.0100 -DH3 C54 C1 SINGLE n 1.468 0.0104 1.468 0.0104 -DH3 C1 C3 SINGLE n 1.519 0.0149 1.519 0.0149 -DH3 C3 C7 SINGLE n 1.519 0.0200 1.519 0.0200 -DH3 C7 C8 SINGLE n 1.519 0.0109 1.519 0.0109 -DH3 C8 O10 DOUBLE n 1.247 0.0187 1.247 0.0187 -DH3 C8 O9 SINGLE n 1.247 0.0187 1.247 0.0187 -DH3 "C4'" O5 SINGLE n 1.368 0.0100 1.368 0.0100 -DH3 "C4'" "C3'" SINGLE y 1.400 0.0116 1.400 0.0116 -DH3 O5 "C5'" SINGLE n 1.424 0.0117 1.424 0.0117 -DH3 "C3'" O4 SINGLE n 1.366 0.0100 1.366 0.0100 -DH3 "C3'" "C2'" DOUBLE y 1.386 0.0100 1.386 0.0100 -DH3 O4 C4B SINGLE n 1.424 0.0117 1.424 0.0117 -DH3 N4 HN41 SINGLE n 1.016 0.0100 0.877 0.0200 -DH3 N4 HN42 SINGLE n 1.016 0.0100 0.877 0.0200 -DH3 N2 HN21 SINGLE n 1.016 0.0100 0.877 0.0200 -DH3 N2 HN22 SINGLE n 1.016 0.0100 0.877 0.0200 -DH3 C6 H6 SINGLE n 1.082 0.0130 0.940 0.0200 -DH3 C51 H511 SINGLE n 1.089 0.0100 0.983 0.0146 -DH3 C51 H512 SINGLE n 1.089 0.0100 0.983 0.0146 -DH3 "C6'" "H6'" SINGLE n 1.082 0.0130 0.944 0.0123 -DH3 C1 H11 SINGLE n 1.089 0.0100 0.983 0.0183 -DH3 C1 H12 SINGLE n 1.089 0.0100 0.983 0.0183 -DH3 C3 H31 SINGLE n 1.089 0.0100 0.980 0.0188 -DH3 C3 H32 SINGLE n 1.089 0.0100 0.980 0.0188 -DH3 C7 H71 SINGLE n 1.089 0.0100 0.981 0.0185 -DH3 C7 H72 SINGLE n 1.089 0.0100 0.981 0.0185 -DH3 "C5'" "H5'1" SINGLE n 1.089 0.0100 0.971 0.0157 -DH3 "C5'" "H5'2" SINGLE n 1.089 0.0100 0.971 0.0157 -DH3 "C5'" "H5'3" SINGLE n 1.089 0.0100 0.971 0.0157 -DH3 C4B "H4'1" SINGLE n 1.089 0.0100 0.971 0.0157 -DH3 C4B "H4'2" SINGLE n 1.089 0.0100 0.971 0.0157 -DH3 C4B "H4'3" SINGLE n 1.089 0.0100 0.971 0.0157 -DH3 "C2'" "H2'" SINGLE n 1.082 0.0130 0.945 0.0164 +DH3 N4 C4 SINGLE n 1.344 0.0100 1.344 0.0100 +DH3 C4 N3 DOUBLE y 1.344 0.0100 1.344 0.0100 +DH3 C4 C5 SINGLE y 1.410 0.0100 1.410 0.0100 +DH3 N3 C2 SINGLE y 1.349 0.0100 1.349 0.0100 +DH3 C2 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +DH3 C2 N1 DOUBLE y 1.343 0.0100 1.343 0.0100 +DH3 N1 C6 SINGLE y 1.346 0.0100 1.346 0.0100 +DH3 C6 C5 DOUBLE y 1.371 0.0100 1.371 0.0100 +DH3 C5 C51 SINGLE n 1.507 0.0100 1.507 0.0100 +DH3 C51 "C1'" SINGLE n 1.513 0.0100 1.513 0.0100 +DH3 "C1'" "C6'" DOUBLE y 1.387 0.0100 1.387 0.0100 +DH3 "C1'" "C2'" SINGLE y 1.394 0.0100 1.394 0.0100 +DH3 "C6'" C52 SINGLE y 1.396 0.0100 1.396 0.0100 +DH3 C52 C53 SINGLE n 1.435 0.0100 1.435 0.0100 +DH3 C52 "C4'" DOUBLE y 1.402 0.0108 1.402 0.0108 +DH3 C53 C54 TRIPLE n 1.193 0.0100 1.193 0.0100 +DH3 C54 C1 SINGLE n 1.464 0.0100 1.464 0.0100 +DH3 C1 C3 SINGLE n 1.526 0.0200 1.526 0.0200 +DH3 C3 C7 SINGLE n 1.517 0.0196 1.517 0.0196 +DH3 C7 C8 SINGLE n 1.518 0.0135 1.518 0.0135 +DH3 C8 O10 DOUBLE n 1.249 0.0161 1.249 0.0161 +DH3 C8 O9 SINGLE n 1.249 0.0161 1.249 0.0161 +DH3 "C4'" O5 SINGLE n 1.373 0.0100 1.373 0.0100 +DH3 "C4'" "C3'" SINGLE y 1.406 0.0120 1.406 0.0120 +DH3 O5 "C5'" SINGLE n 1.424 0.0142 1.424 0.0142 +DH3 "C3'" O4 SINGLE n 1.366 0.0100 1.366 0.0100 +DH3 "C3'" "C2'" DOUBLE y 1.386 0.0100 1.386 0.0100 +DH3 O4 C4B SINGLE n 1.424 0.0142 1.424 0.0142 +DH3 N4 HN41 SINGLE n 1.013 0.0120 0.875 0.0200 +DH3 N4 HN42 SINGLE n 1.013 0.0120 0.875 0.0200 +DH3 N2 HN21 SINGLE n 1.013 0.0120 0.877 0.0200 +DH3 N2 HN22 SINGLE n 1.013 0.0120 0.877 0.0200 +DH3 C6 H6 SINGLE n 1.085 0.0150 0.944 0.0141 +DH3 C51 H511 SINGLE n 1.092 0.0100 0.983 0.0145 +DH3 C51 H512 SINGLE n 1.092 0.0100 0.983 0.0145 +DH3 "C6'" "H6'" SINGLE n 1.085 0.0150 0.945 0.0132 +DH3 C1 H11 SINGLE n 1.092 0.0100 0.979 0.0200 +DH3 C1 H12 SINGLE n 1.092 0.0100 0.979 0.0200 +DH3 C3 H31 SINGLE n 1.092 0.0100 0.981 0.0154 +DH3 C3 H32 SINGLE n 1.092 0.0100 0.981 0.0154 +DH3 C7 H71 SINGLE n 1.092 0.0100 0.981 0.0172 +DH3 C7 H72 SINGLE n 1.092 0.0100 0.981 0.0172 +DH3 "C5'" "H5'1" SINGLE n 1.092 0.0100 0.971 0.0159 +DH3 "C5'" "H5'2" SINGLE n 1.092 0.0100 0.971 0.0159 +DH3 "C5'" "H5'3" SINGLE n 1.092 0.0100 0.971 0.0159 +DH3 C4B "H4'1" SINGLE n 1.092 0.0100 0.971 0.0159 +DH3 C4B "H4'2" SINGLE n 1.092 0.0100 0.971 0.0159 +DH3 C4B "H4'3" SINGLE n 1.092 0.0100 0.971 0.0159 +DH3 "C2'" "H2'" SINGLE n 1.085 0.0150 0.945 0.0144 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -135,87 +189,88 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DH3 C4 N4 HN41 119.860 1.50 -DH3 C4 N4 HN42 119.860 1.50 -DH3 HN41 N4 HN42 120.280 1.85 -DH3 N4 C4 N3 116.800 1.55 -DH3 N4 C4 C5 121.224 1.50 -DH3 N3 C4 C5 121.976 1.50 -DH3 C4 N3 C2 117.476 1.50 -DH3 N3 C2 N2 117.727 1.50 -DH3 N3 C2 N1 124.293 1.50 -DH3 N2 C2 N1 117.980 1.50 -DH3 C2 N2 HN21 119.826 1.50 -DH3 C2 N2 HN22 119.826 1.50 -DH3 HN21 N2 HN22 120.348 1.96 -DH3 C2 N1 C6 116.793 1.50 -DH3 N1 C6 C5 123.172 1.50 -DH3 N1 C6 H6 118.436 1.50 -DH3 C5 C6 H6 118.392 1.50 -DH3 C4 C5 C6 116.290 1.50 -DH3 C4 C5 C51 122.034 1.77 -DH3 C6 C5 C51 121.676 1.50 -DH3 C5 C51 "C1'" 113.189 2.84 -DH3 C5 C51 H511 108.007 1.50 -DH3 C5 C51 H512 108.007 1.50 -DH3 "C1'" C51 H511 108.797 1.50 -DH3 "C1'" C51 H512 108.797 1.50 -DH3 H511 C51 H512 107.770 1.50 -DH3 C51 "C1'" "C6'" 121.139 1.50 -DH3 C51 "C1'" "C2'" 120.100 1.50 -DH3 "C6'" "C1'" "C2'" 118.761 1.50 -DH3 "C1'" "C6'" C52 121.536 1.50 -DH3 "C1'" "C6'" "H6'" 118.849 1.50 -DH3 C52 "C6'" "H6'" 119.614 1.50 -DH3 "C6'" C52 C53 120.547 1.50 -DH3 "C6'" C52 "C4'" 119.430 1.50 -DH3 C53 C52 "C4'" 120.024 1.50 -DH3 C52 C53 C54 177.148 2.11 -DH3 C53 C54 C1 176.729 1.94 -DH3 C54 C1 C3 111.839 1.50 -DH3 C54 C1 H11 107.904 3.00 -DH3 C54 C1 H12 107.904 3.00 -DH3 C3 C1 H11 109.246 1.50 -DH3 C3 C1 H12 109.246 1.50 -DH3 H11 C1 H12 107.879 1.85 -DH3 C1 C3 C7 113.194 1.69 -DH3 C1 C3 H31 108.651 1.50 -DH3 C1 C3 H32 108.651 1.50 -DH3 C7 C3 H31 109.164 1.50 -DH3 C7 C3 H32 109.164 1.50 -DH3 H31 C3 H32 107.646 1.50 -DH3 C3 C7 C8 114.612 2.19 -DH3 C3 C7 H71 108.815 1.50 -DH3 C3 C7 H72 108.815 1.50 -DH3 C8 C7 H71 108.404 1.50 -DH3 C8 C7 H72 108.404 1.50 -DH3 H71 C7 H72 107.521 1.50 -DH3 C7 C8 O10 118.214 1.64 -DH3 C7 C8 O9 118.214 1.64 -DH3 O10 C8 O9 123.571 1.50 -DH3 C52 "C4'" O5 118.041 1.50 -DH3 C52 "C4'" "C3'" 120.008 1.50 -DH3 O5 "C4'" "C3'" 121.951 1.50 -DH3 "C4'" O5 "C5'" 114.628 1.85 -DH3 O5 "C5'" "H5'1" 109.428 1.50 -DH3 O5 "C5'" "H5'2" 109.428 1.50 -DH3 O5 "C5'" "H5'3" 109.428 1.50 -DH3 "H5'1" "C5'" "H5'2" 109.509 1.50 -DH3 "H5'1" "C5'" "H5'3" 109.509 1.50 -DH3 "H5'2" "C5'" "H5'3" 109.509 1.50 -DH3 "C4'" "C3'" O4 115.436 1.50 -DH3 "C4'" "C3'" "C2'" 119.817 1.50 -DH3 O4 "C3'" "C2'" 124.747 1.50 -DH3 "C3'" O4 C4B 117.276 1.50 -DH3 O4 C4B "H4'1" 109.428 1.50 -DH3 O4 C4B "H4'2" 109.428 1.50 -DH3 O4 C4B "H4'3" 109.428 1.50 -DH3 "H4'1" C4B "H4'2" 109.509 1.50 -DH3 "H4'1" C4B "H4'3" 109.509 1.50 -DH3 "H4'2" C4B "H4'3" 109.509 1.50 -DH3 "C1'" "C2'" "C3'" 120.452 1.50 -DH3 "C1'" "C2'" "H2'" 119.855 1.50 -DH3 "C3'" "C2'" "H2'" 119.688 1.50 +DH3 C4 N4 HN41 119.897 3.00 +DH3 C4 N4 HN42 119.897 3.00 +DH3 HN41 N4 HN42 120.206 3.00 +DH3 N4 C4 N3 116.430 1.50 +DH3 N4 C4 C5 121.904 1.50 +DH3 N3 C4 C5 121.666 1.50 +DH3 C4 N3 C2 116.983 1.50 +DH3 N3 C2 N2 116.833 1.50 +DH3 N3 C2 N1 125.831 1.50 +DH3 N2 C2 N1 117.337 1.50 +DH3 C2 N2 HN21 119.879 3.00 +DH3 C2 N2 HN22 119.879 3.00 +DH3 HN21 N2 HN22 120.242 3.00 +DH3 C2 N1 C6 115.972 1.64 +DH3 N1 C6 C5 124.966 1.50 +DH3 N1 C6 H6 117.506 1.50 +DH3 C5 C6 H6 117.528 1.50 +DH3 C4 C5 C6 114.583 1.50 +DH3 C4 C5 C51 122.908 2.57 +DH3 C6 C5 C51 122.509 2.17 +DH3 C5 C51 "C1'" 116.938 1.86 +DH3 C5 C51 H511 108.180 1.50 +DH3 C5 C51 H512 108.180 1.50 +DH3 "C1'" C51 H511 108.776 1.50 +DH3 "C1'" C51 H512 108.776 1.50 +DH3 H511 C51 H512 107.761 1.50 +DH3 C51 "C1'" "C6'" 121.199 1.50 +DH3 C51 "C1'" "C2'" 120.025 1.60 +DH3 "C6'" "C1'" "C2'" 118.776 1.50 +DH3 "C1'" "C6'" C52 121.458 1.50 +DH3 "C1'" "C6'" "H6'" 119.123 1.50 +DH3 C52 "C6'" "H6'" 119.419 1.50 +DH3 "C6'" C52 C53 120.305 1.67 +DH3 "C6'" C52 "C4'" 119.661 1.50 +DH3 C53 C52 "C4'" 120.033 3.00 +DH3 C52 C53 C54 180.000 3.00 +DH3 C53 C54 C1 180.000 3.00 +DH3 C54 C1 C3 112.171 2.35 +DH3 C54 C1 H11 108.951 3.00 +DH3 C54 C1 H12 108.951 3.00 +DH3 C3 C1 H11 109.283 1.50 +DH3 C3 C1 H12 109.283 1.50 +DH3 H11 C1 H12 107.484 3.00 +DH3 C1 C3 C7 112.997 3.00 +DH3 C1 C3 H31 108.822 1.50 +DH3 C1 C3 H32 108.822 1.50 +DH3 C7 C3 H31 109.158 1.50 +DH3 C7 C3 H32 109.158 1.50 +DH3 H31 C3 H32 107.566 1.82 +DH3 C3 C7 C8 114.806 3.00 +DH3 C3 C7 H71 108.817 1.50 +DH3 C3 C7 H72 108.817 1.50 +DH3 C8 C7 H71 108.472 1.50 +DH3 C8 C7 H72 108.472 1.50 +DH3 H71 C7 H72 107.541 1.92 +DH3 C7 C8 O10 118.251 3.00 +DH3 C7 C8 O9 118.251 3.00 +DH3 O10 C8 O9 123.498 1.82 +DH3 C52 "C4'" O5 118.540 3.00 +DH3 C52 "C4'" "C3'" 119.925 1.50 +DH3 O5 "C4'" "C3'" 121.535 1.50 +DH3 "C4'" O5 "C5'" 114.778 3.00 +DH3 O5 "C5'" "H5'1" 109.437 1.50 +DH3 O5 "C5'" "H5'2" 109.437 1.50 +DH3 O5 "C5'" "H5'3" 109.437 1.50 +DH3 "H5'1" "C5'" "H5'2" 109.501 1.55 +DH3 "H5'1" "C5'" "H5'3" 109.501 1.55 +DH3 "H5'2" "C5'" "H5'3" 109.501 1.55 +DH3 "C4'" "C3'" O4 115.484 1.50 +DH3 "C4'" "C3'" "C2'" 119.772 1.50 +DH3 O4 "C3'" "C2'" 124.743 1.50 +DH3 "C3'" O4 C4B 117.201 1.50 +DH3 O4 C4B "H4'1" 109.437 1.50 +DH3 O4 C4B "H4'2" 109.437 1.50 +DH3 O4 C4B "H4'3" 109.437 1.50 +DH3 "H4'1" C4B "H4'2" 109.501 1.55 +DH3 "H4'1" C4B "H4'3" 109.501 1.55 +DH3 "H4'2" C4B "H4'3" 109.501 1.55 +DH3 "C1'" "C2'" "C3'" 120.408 1.50 +DH3 "C1'" "C2'" "H2'" 119.658 1.50 +DH3 "C3'" "C2'" "H2'" 119.934 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -226,90 +281,108 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DH3 sp2_sp2_3 N3 C4 N4 HN41 0.000 5.0 2 -DH3 const_sp2_sp2_7 C53 C52 "C6'" "C1'" 180.000 5.0 2 -DH3 other_tor_1 C54 C53 C52 "C6'" 90.000 10.0 1 -DH3 const_12 O5 "C4'" C52 C53 0.000 10.0 2 -DH3 other_tor_3 C52 C53 C54 C1 180.000 10.0 1 -DH3 sp3_sp3_1 C53 C54 C1 C3 180.000 10.0 3 -DH3 sp3_sp3_4 C54 C1 C3 C7 180.000 10.0 3 -DH3 sp3_sp3_13 C1 C3 C7 C8 180.000 10.0 3 -DH3 sp2_sp3_14 O10 C8 C7 C3 120.000 10.0 6 -DH3 const_22 N4 C4 N3 C2 180.000 10.0 2 -DH3 const_36 N4 C4 C5 C51 0.000 10.0 2 -DH3 sp2_sp2_9 C52 "C4'" O5 "C5'" 180.000 5.0 2 -DH3 const_16 O4 "C3'" "C4'" O5 0.000 10.0 2 -DH3 sp3_sp3_23 "H5'1" "C5'" O5 "C4'" -60.000 10.0 3 -DH3 sp2_sp2_11 "C4'" "C3'" O4 C4B 180.000 5.0 2 -DH3 const_18 "C1'" "C2'" "C3'" O4 180.000 10.0 2 -DH3 sp3_sp3_27 "H4'1" C4B O4 "C3'" -60.000 10.0 3 -DH3 const_24 N2 C2 N3 C4 180.000 10.0 2 -DH3 sp2_sp2_5 N3 C2 N2 HN21 180.000 5.0 2 -DH3 const_26 N2 C2 N1 C6 180.000 10.0 2 -DH3 const_27 C5 C6 N1 C2 0.000 10.0 2 -DH3 const_31 C51 C5 C6 N1 180.000 10.0 2 -DH3 sp2_sp3_2 C4 C5 C51 "C1'" -90.000 10.0 6 -DH3 sp2_sp3_8 "C6'" "C1'" C51 C5 -90.000 10.0 6 -DH3 const_sp2_sp2_3 C51 "C1'" "C6'" C52 180.000 5.0 2 -DH3 const_39 C51 "C1'" "C2'" "C3'" 180.000 10.0 2 +DH3 sp2_sp2_1 N3 C4 N4 HN41 0.000 5.0 2 +DH3 const_0 C53 C52 "C6'" "C1'" 180.000 0.0 1 +DH3 const_1 O5 "C4'" C52 C53 0.000 0.0 1 +DH3 sp3_sp3_1 C54 C1 C3 C7 180.000 10.0 3 +DH3 sp3_sp3_2 C1 C3 C7 C8 180.000 10.0 3 +DH3 sp2_sp3_1 O10 C8 C7 C3 120.000 20.0 6 +DH3 const_2 N4 C4 N3 C2 180.000 0.0 1 +DH3 const_3 N4 C4 C5 C51 0.000 0.0 1 +DH3 sp2_sp2_2 C52 "C4'" O5 "C5'" 180.000 5.0 2 +DH3 const_4 O4 "C3'" "C4'" O5 0.000 0.0 1 +DH3 sp2_sp3_2 "H5'1" "C5'" O5 "C4'" -60.000 20.0 3 +DH3 sp2_sp2_3 "C4'" "C3'" O4 C4B 180.000 5.0 2 +DH3 const_5 "C1'" "C2'" "C3'" O4 180.000 0.0 1 +DH3 sp2_sp3_3 "H4'1" C4B O4 "C3'" -60.000 20.0 3 +DH3 const_6 N2 C2 N3 C4 180.000 0.0 1 +DH3 sp2_sp2_4 N3 C2 N2 HN21 180.000 5.0 2 +DH3 const_7 N2 C2 N1 C6 180.000 0.0 1 +DH3 const_8 C5 C6 N1 C2 0.000 0.0 1 +DH3 const_9 C51 C5 C6 N1 180.000 0.0 1 +DH3 sp2_sp3_4 C4 C5 C51 "C1'" -90.000 20.0 6 +DH3 sp2_sp3_5 "C6'" "C1'" C51 C5 -90.000 20.0 6 +DH3 const_10 C51 "C1'" "C6'" C52 180.000 0.0 1 +DH3 const_11 C51 "C1'" "C2'" "C3'" 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DH3 plan-1 "C1'" 0.020 -DH3 plan-1 "C2'" 0.020 -DH3 plan-1 "C3'" 0.020 -DH3 plan-1 "C4'" 0.020 -DH3 plan-1 C51 0.020 -DH3 plan-1 C52 0.020 -DH3 plan-1 C53 0.020 -DH3 plan-1 "C6'" 0.020 -DH3 plan-1 "H2'" 0.020 -DH3 plan-1 "H6'" 0.020 -DH3 plan-1 O4 0.020 -DH3 plan-1 O5 0.020 -DH3 plan-2 C2 0.020 -DH3 plan-2 C4 0.020 -DH3 plan-2 C5 0.020 -DH3 plan-2 C51 0.020 -DH3 plan-2 C6 0.020 -DH3 plan-2 H6 0.020 -DH3 plan-2 N1 0.020 -DH3 plan-2 N2 0.020 -DH3 plan-2 N3 0.020 -DH3 plan-2 N4 0.020 -DH3 plan-3 C4 0.020 -DH3 plan-3 HN41 0.020 -DH3 plan-3 HN42 0.020 -DH3 plan-3 N4 0.020 -DH3 plan-4 C2 0.020 -DH3 plan-4 HN21 0.020 -DH3 plan-4 HN22 0.020 -DH3 plan-4 N2 0.020 -DH3 plan-5 C7 0.020 -DH3 plan-5 C8 0.020 -DH3 plan-5 O10 0.020 -DH3 plan-5 O9 0.020 +DH3 plan-1 "C1'" 0.020 +DH3 plan-1 "C2'" 0.020 +DH3 plan-1 "C3'" 0.020 +DH3 plan-1 "C4'" 0.020 +DH3 plan-1 C51 0.020 +DH3 plan-1 C52 0.020 +DH3 plan-1 C53 0.020 +DH3 plan-1 "C6'" 0.020 +DH3 plan-1 "H2'" 0.020 +DH3 plan-1 "H6'" 0.020 +DH3 plan-1 O4 0.020 +DH3 plan-1 O5 0.020 +DH3 plan-2 C2 0.020 +DH3 plan-2 C4 0.020 +DH3 plan-2 C5 0.020 +DH3 plan-2 C51 0.020 +DH3 plan-2 C6 0.020 +DH3 plan-2 H6 0.020 +DH3 plan-2 N1 0.020 +DH3 plan-2 N2 0.020 +DH3 plan-2 N3 0.020 +DH3 plan-2 N4 0.020 +DH3 plan-3 C4 0.020 +DH3 plan-3 HN41 0.020 +DH3 plan-3 HN42 0.020 +DH3 plan-3 N4 0.020 +DH3 plan-4 C2 0.020 +DH3 plan-4 HN21 0.020 +DH3 plan-4 HN22 0.020 +DH3 plan-4 N2 0.020 +DH3 plan-5 C7 0.020 +DH3 plan-5 C8 0.020 +DH3 plan-5 O10 0.020 +DH3 plan-5 O9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DH3 ring-1 C1' YES +DH3 ring-1 C6' YES +DH3 ring-1 C52 YES +DH3 ring-1 C4' YES +DH3 ring-1 C3' YES +DH3 ring-1 C2' YES +DH3 ring-2 C4 YES +DH3 ring-2 N3 YES +DH3 ring-2 C2 YES +DH3 ring-2 N1 YES +DH3 ring-2 C6 YES +DH3 ring-2 C5 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -DH3 SMILES ACDLabs 10.04 O=C(O)CCCC#Cc1cc(cc(OC)c1OC)Cc2cnc(nc2N)N -DH3 SMILES_CANONICAL CACTVS 3.341 COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(O)=O)c1OC -DH3 SMILES CACTVS 3.341 COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(O)=O)c1OC -DH3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1cc(cc(c1OC)C#CCCCC(=O)O)Cc2cnc(nc2N)N -DH3 SMILES "OpenEye OEToolkits" 1.5.0 COc1cc(cc(c1OC)C#CCCCC(=O)O)Cc2cnc(nc2N)N -DH3 InChI InChI 1.03 InChI=1S/C19H22N4O4/c1-26-15-10-12(9-14-11-22-19(21)23-18(14)20)8-13(17(15)27-2)6-4-3-5-7-16(24)25/h8,10-11H,3,5,7,9H2,1-2H3,(H,24,25)(H4,20,21,22,23) -DH3 InChIKey InChI 1.03 JAGSWKLZBKKKJP-UHFFFAOYSA-N +DH3 SMILES ACDLabs 10.04 "O=C(O)CCCC#Cc1cc(cc(OC)c1OC)Cc2cnc(nc2N)N" +DH3 SMILES_CANONICAL CACTVS 3.341 "COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(O)=O)c1OC" +DH3 SMILES CACTVS 3.341 "COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(O)=O)c1OC" +DH3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cc(cc(c1OC)C#CCCCC(=O)O)Cc2cnc(nc2N)N" +DH3 SMILES "OpenEye OEToolkits" 1.5.0 "COc1cc(cc(c1OC)C#CCCCC(=O)O)Cc2cnc(nc2N)N" +DH3 InChI InChI 1.03 "InChI=1S/C19H22N4O4/c1-26-15-10-12(9-14-11-22-19(21)23-18(14)20)8-13(17(15)27-2)6-4-3-5-7-16(24)25/h8,10-11H,3,5,7,9H2,1-2H3,(H,24,25)(H4,20,21,22,23)" +DH3 InChIKey InChI 1.03 JAGSWKLZBKKKJP-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DH3 acedrg 243 "dictionary generator" -DH3 acedrg_database 11 "data source" -DH3 rdkit 2017.03.2 "Chemoinformatics tool" -DH3 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DH3 acedrg 326 "dictionary generator" +DH3 acedrg_database 12 "data source" +DH3 rdkit 2023.03.3 "Chemoinformatics tool" +DH3 servalcat 0.4.120 'optimization tool' diff --git a/d/DJZ.cif b/d/DJZ.cif index 3608b29cf..8d0bae247 100644 --- a/d/DJZ.cif +++ b/d/DJZ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,160 +7,231 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DJZ DJZ 3,5-dimethyl-4-{[2-({1-[4-(methylsulfonyl)benzyl]piperidin-4-yl}amino)pyrimidin-4-yl]oxy}benzonitrile NON-POLYMER 64 35 . -# +DJZ DJZ "3,5-dimethyl-4-{[2-({1-[4-(methylsulfonyl)benzyl]piperidin-4-yl}amino)pyrimidin-4-yl]oxy}benzonitrile" NON-POLYMER 64 35 . + data_comp_DJZ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DJZ O1 O O2 0 47.167 62.796 17.161 -DJZ C2 C CR6 0 47.567 62.475 15.895 -DJZ N3 N NRD6 0 48.783 62.827 15.505 -DJZ N4 N NRD6 0 48.396 61.828 13.368 -DJZ C5 C CR16 0 47.171 61.485 13.805 -DJZ C6 C CR6 0 49.177 62.500 14.245 -DJZ C7 C CR16 0 46.697 61.781 15.069 -DJZ C8 C CR6 0 47.846 63.761 17.927 -DJZ C9 C CR6 0 47.415 65.085 17.868 -DJZ C10 C CR16 0 48.104 66.026 18.627 -DJZ C11 C CR6 0 49.190 65.661 19.417 -DJZ C12 C CR16 0 49.594 64.330 19.448 -DJZ C13 C CR6 0 48.933 63.357 18.705 -DJZ C14 C CH3 0 49.380 61.920 18.746 -DJZ C15 C CH3 0 46.241 65.488 17.017 -DJZ C16 C CSP 0 49.888 66.652 20.196 -DJZ N17 N NH1 0 50.432 62.871 13.845 -DJZ C18 C CH1 0 51.382 63.598 14.683 -DJZ C19 C CH2 0 52.809 63.492 14.176 -DJZ C20 C CH2 0 53.759 64.298 15.063 -DJZ N21 N NT 0 53.338 65.695 15.176 -DJZ C22 C CH2 0 51.984 65.776 15.723 -DJZ C23 C CH2 0 50.994 65.058 14.827 -DJZ N24 N NSP 0 50.512 67.403 20.805 -DJZ C25 C CH2 0 54.286 66.477 15.982 -DJZ C26 C CR6 0 54.090 67.969 15.845 -DJZ C27 C CR16 0 53.655 68.732 16.921 -DJZ C28 C CR16 0 53.457 70.097 16.794 -DJZ C29 C CR6 0 53.687 70.707 15.568 -DJZ C30 C CR16 0 54.113 69.960 14.478 -DJZ C31 C CR16 0 54.305 68.596 14.624 -DJZ S32 S S3 0 53.435 72.449 15.401 -DJZ O33 O O 0 53.281 72.760 14.009 -DJZ O34 O O 0 52.384 72.840 16.297 -DJZ C35 C CH3 0 54.933 73.164 15.965 -DJZ H5 H H 0 46.612 61.020 13.219 -DJZ H7 H H 0 45.843 61.531 15.346 -DJZ H10 H H 0 47.823 66.927 18.601 -DJZ H12 H H 0 50.330 64.074 19.981 -DJZ H14 H H 0 50.211 61.848 19.243 -DJZ H14A H H 0 49.519 61.594 17.843 -DJZ H14B H H 0 48.699 61.380 19.180 -DJZ H15 H H 0 46.160 66.456 17.005 -DJZ H15A H H 0 45.428 65.103 17.382 -DJZ H15B H H 0 46.370 65.166 16.111 -DJZ HN17 H H 0 50.674 62.657 13.032 -DJZ H18 H H 0 51.368 63.200 15.584 -DJZ H19 H H 0 53.084 62.550 14.170 -DJZ H19A H H 0 52.854 63.829 13.254 -DJZ H20 H H 0 54.656 64.260 14.687 -DJZ H20A H H 0 53.788 63.899 15.950 -DJZ H22 H H 0 51.715 66.706 15.811 -DJZ H22A H H 0 51.969 65.372 16.609 -DJZ H23 H H 0 50.093 65.128 15.209 -DJZ H23A H H 0 50.984 65.483 13.941 -DJZ H25 H H 0 55.203 66.256 15.707 -DJZ H25A H H 0 54.189 66.223 16.925 -DJZ H27 H H 0 53.498 68.319 17.754 -DJZ H28 H H 0 53.170 70.604 17.532 -DJZ H30 H H 0 54.270 70.372 13.648 -DJZ H31 H H 0 54.593 68.088 13.884 -DJZ H35 H H 0 54.743 73.779 16.684 -DJZ H35A H H 0 55.354 73.638 15.238 -DJZ H35B H H 0 55.521 72.468 16.281 +DJZ O1 O1 O O 0 47.383 62.661 17.305 +DJZ C2 C2 C CR6 0 47.650 62.376 15.992 +DJZ N3 N3 N N20 0 48.810 62.771 15.491 +DJZ N4 N4 N N20 0 48.227 61.838 13.385 +DJZ C5 C5 C CR16 0 47.062 61.454 13.932 +DJZ C6 C6 C CR6 0 49.086 62.496 14.192 +DJZ C7 C7 C CR16 0 46.701 61.691 15.244 +DJZ C8 C8 C CR6 0 48.036 63.658 18.094 +DJZ C9 C9 C CR6 0 48.096 64.988 17.669 +DJZ C10 C10 C CR16 0 48.804 65.888 18.461 +DJZ C11 C11 C CR6 0 49.524 65.455 19.565 +DJZ C12 C12 C CR16 0 49.520 64.113 19.910 +DJZ C13 C13 C CR6 0 48.795 63.191 19.161 +DJZ C14 C14 C CH3 0 48.789 61.730 19.527 +DJZ C15 C15 C CH3 0 47.283 65.503 16.507 +DJZ C16 C16 C CSP 0 50.279 66.401 20.351 +DJZ N17 N17 N NH1 0 50.261 62.905 13.684 +DJZ C18 C18 C CH1 0 51.290 63.638 14.439 +DJZ C19 C19 C CH2 0 52.715 63.529 13.892 +DJZ C20 C20 C CH2 0 53.697 64.352 14.727 +DJZ N21 N21 N N30 0 53.271 65.759 14.889 +DJZ C22 C22 C CH2 0 51.903 65.863 15.437 +DJZ C23 C23 C CH2 0 50.897 65.110 14.576 +DJZ N24 N24 N NSP 0 50.882 67.150 20.970 +DJZ C25 C25 C CH2 0 54.253 66.550 15.673 +DJZ C26 C26 C CR6 0 54.009 68.042 15.661 +DJZ C27 C27 C CR16 0 53.683 68.728 16.828 +DJZ C28 C28 C CR16 0 53.442 70.089 16.808 +DJZ C29 C29 C CR6 0 53.522 70.777 15.610 +DJZ C30 C30 C CR16 0 53.839 70.113 14.435 +DJZ C31 C31 C CR16 0 54.076 68.752 14.468 +DJZ S32 S32 S S3 0 53.213 72.521 15.594 +DJZ O33 O33 O O 0 53.100 72.968 14.234 +DJZ O34 O34 O O 0 52.112 72.786 16.477 +DJZ C35 C35 C CH3 0 54.657 73.234 16.288 +DJZ H5 H5 H H 0 46.457 60.995 13.388 +DJZ H7 H7 H H 0 45.879 61.409 15.598 +DJZ H10 H10 H H 0 48.803 66.803 18.225 +DJZ H12 H12 H H 0 50.009 63.811 20.660 +DJZ H14 H14 H H 0 49.460 61.554 20.209 +DJZ H14A H14A H H 0 48.991 61.194 18.742 +DJZ H14B H14B H H 0 47.913 61.484 19.869 +DJZ H15 H15 H H 0 47.112 66.455 16.614 +DJZ H15A H15A H H 0 46.434 65.031 16.469 +DJZ H15B H15B H H 0 47.767 65.356 15.679 +DJZ HN17 HN17 H H 0 50.405 62.728 12.858 +DJZ H18 H18 H H 0 51.316 63.257 15.350 +DJZ H19 H19 H H 0 52.732 63.844 12.957 +DJZ H19A H19A H H 0 52.992 62.583 13.898 +DJZ H20 H20 H H 0 54.568 64.329 14.290 +DJZ H20A H20A H H 0 53.796 63.935 15.606 +DJZ H22 H22 H H 0 51.631 66.797 15.475 +DJZ H22A H22A H H 0 51.881 65.508 16.349 +DJZ H23 H23 H H 0 50.003 65.173 14.985 +DJZ H23A H23A H H 0 50.852 65.523 13.681 +DJZ H25 H25 H H 0 55.155 66.384 15.318 +DJZ H25A H25A H H 0 54.264 66.227 16.603 +DJZ H27 H27 H H 0 53.625 68.260 17.646 +DJZ H28 H28 H H 0 53.228 70.542 17.600 +DJZ H30 H30 H H 0 53.894 70.579 13.625 +DJZ H31 H31 H H 0 54.290 68.301 13.668 +DJZ H35 H35 H H 0 54.746 72.946 17.208 +DJZ H35A H35A H H 0 54.586 74.199 16.254 +DJZ H35B H35B H H 0 55.430 72.947 15.781 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DJZ O1 O(C[6a]C[6a]N[6a])(C[6a]C[6a]2) +DJZ C2 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(OC[6a]){1|H<1>,1|N<2>,1|N<3>} +DJZ N3 N[6a](C[6a]C[6a]O)(C[6a]N[6a]N){1|C<3>,1|H<1>} +DJZ N4 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){1|C<3>,1|H<1>} +DJZ C5 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|N<2>,1|N<3>,1|O<2>} +DJZ C6 C[6a](N[6a]C[6a])2(NC[6]H){1|C<3>,1|H<1>,1|O<2>} +DJZ C7 C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H){1|C<3>} +DJZ C8 C[6a](C[6a]C[6a]C)2(OC[6a]){1|C<3>,2|H<1>} +DJZ C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CH3){1|C<2>,1|C<3>,1|C<4>} +DJZ C10 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|O<2>} +DJZ C11 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|C<4>} +DJZ C12 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|O<2>} +DJZ C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CH3){1|C<2>,1|C<3>,1|C<4>} +DJZ C14 C(C[6a]C[6a]2)(H)3 +DJZ C15 C(C[6a]C[6a]2)(H)3 +DJZ C16 C(C[6a]C[6a]2)(N) +DJZ N17 N(C[6a]N[6a]2)(C[6]C[6]2H)(H) +DJZ C18 C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|N<3>,4|H<1>} +DJZ C19 C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +DJZ C20 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +DJZ N21 N[6](C[6]C[6]HH)2(CC[6a]HH){1|C<4>,4|H<1>} +DJZ C22 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +DJZ C23 C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +DJZ N24 N(CC[6a]) +DJZ C25 C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +DJZ C26 C[6a](C[6a]C[6a]H)2(CN[6]HH){1|C<3>,2|H<1>} +DJZ C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +DJZ C28 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +DJZ C29 C[6a](C[6a]C[6a]H)2(SCOO){1|C<3>,2|H<1>} +DJZ C30 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +DJZ C31 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +DJZ S32 S(C[6a]C[6a]2)(CH3)(O)2 +DJZ O33 O(SC[6a]CO) +DJZ O34 O(SC[6a]CO) +DJZ C35 C(SC[6a]OO)(H)3 +DJZ H5 H(C[6a]C[6a]N[6a]) +DJZ H7 H(C[6a]C[6a]2) +DJZ H10 H(C[6a]C[6a]2) +DJZ H12 H(C[6a]C[6a]2) +DJZ H14 H(CC[6a]HH) +DJZ H14A H(CC[6a]HH) +DJZ H14B H(CC[6a]HH) +DJZ H15 H(CC[6a]HH) +DJZ H15A H(CC[6a]HH) +DJZ H15B H(CC[6a]HH) +DJZ HN17 H(NC[6a]C[6]) +DJZ H18 H(C[6]C[6]2N) +DJZ H19 H(C[6]C[6]2H) +DJZ H19A H(C[6]C[6]2H) +DJZ H20 H(C[6]C[6]N[6]H) +DJZ H20A H(C[6]C[6]N[6]H) +DJZ H22 H(C[6]C[6]N[6]H) +DJZ H22A H(C[6]C[6]N[6]H) +DJZ H23 H(C[6]C[6]2H) +DJZ H23A H(C[6]C[6]2H) +DJZ H25 H(CC[6a]N[6]H) +DJZ H25A H(CC[6a]N[6]H) +DJZ H27 H(C[6a]C[6a]2) +DJZ H28 H(C[6a]C[6a]2) +DJZ H30 H(C[6a]C[6a]2) +DJZ H31 H(C[6a]C[6a]2) +DJZ H35 H(CHHS) +DJZ H35A H(CHHS) +DJZ H35B H(CHHS) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DJZ O1 C2 SINGLE n 1.362 0.0100 1.362 0.0100 -DJZ O1 C8 SINGLE n 1.402 0.0100 1.402 0.0100 -DJZ C2 N3 DOUBLE y 1.320 0.0100 1.320 0.0100 -DJZ C2 C7 SINGLE y 1.382 0.0100 1.382 0.0100 -DJZ N3 C6 SINGLE y 1.353 0.0114 1.353 0.0114 -DJZ N4 C5 SINGLE y 1.341 0.0100 1.341 0.0100 -DJZ N4 C6 DOUBLE y 1.348 0.0100 1.348 0.0100 -DJZ C5 C7 DOUBLE y 1.375 0.0149 1.375 0.0149 -DJZ C6 N17 SINGLE n 1.350 0.0189 1.350 0.0189 -DJZ C8 C9 DOUBLE y 1.389 0.0100 1.389 0.0100 -DJZ C8 C13 SINGLE y 1.389 0.0100 1.389 0.0100 -DJZ C9 C10 SINGLE y 1.387 0.0100 1.387 0.0100 -DJZ C9 C15 SINGLE n 1.503 0.0112 1.503 0.0112 -DJZ C10 C11 DOUBLE y 1.388 0.0100 1.388 0.0100 -DJZ C11 C12 SINGLE y 1.388 0.0100 1.388 0.0100 -DJZ C11 C16 SINGLE n 1.441 0.0104 1.441 0.0104 -DJZ C12 C13 DOUBLE y 1.387 0.0100 1.387 0.0100 -DJZ C13 C14 SINGLE n 1.503 0.0112 1.503 0.0112 -DJZ C16 N24 TRIPLE n 1.149 0.0200 1.149 0.0200 -DJZ N17 C18 SINGLE n 1.457 0.0100 1.457 0.0100 -DJZ C18 C19 SINGLE n 1.517 0.0100 1.517 0.0100 -DJZ C18 C23 SINGLE n 1.517 0.0100 1.517 0.0100 -DJZ C19 C20 SINGLE n 1.517 0.0183 1.517 0.0183 -DJZ C20 N21 SINGLE n 1.458 0.0100 1.458 0.0100 -DJZ N21 C22 SINGLE n 1.458 0.0100 1.458 0.0100 -DJZ N21 C25 SINGLE n 1.465 0.0100 1.465 0.0100 -DJZ C22 C23 SINGLE n 1.517 0.0183 1.517 0.0183 -DJZ C25 C26 SINGLE n 1.509 0.0100 1.509 0.0100 -DJZ C26 C27 DOUBLE y 1.385 0.0100 1.385 0.0100 -DJZ C26 C31 SINGLE y 1.385 0.0100 1.385 0.0100 -DJZ C27 C28 SINGLE y 1.382 0.0100 1.382 0.0100 -DJZ C28 C29 DOUBLE y 1.385 0.0100 1.385 0.0100 -DJZ C29 C30 SINGLE y 1.385 0.0100 1.385 0.0100 -DJZ C29 S32 SINGLE n 1.767 0.0100 1.767 0.0100 -DJZ C30 C31 DOUBLE y 1.382 0.0100 1.382 0.0100 -DJZ S32 O33 DOUBLE n 1.435 0.0100 1.435 0.0100 -DJZ S32 O34 DOUBLE n 1.435 0.0100 1.435 0.0100 -DJZ S32 C35 SINGLE n 1.753 0.0100 1.753 0.0100 -DJZ C5 H5 SINGLE n 1.082 0.0130 0.934 0.0100 -DJZ C7 H7 SINGLE n 1.082 0.0130 0.933 0.0100 -DJZ C10 H10 SINGLE n 1.082 0.0130 0.944 0.0123 -DJZ C12 H12 SINGLE n 1.082 0.0130 0.944 0.0123 -DJZ C14 H14 SINGLE n 1.089 0.0100 0.971 0.0135 -DJZ C14 H14A SINGLE n 1.089 0.0100 0.971 0.0135 -DJZ C14 H14B SINGLE n 1.089 0.0100 0.971 0.0135 -DJZ C15 H15 SINGLE n 1.089 0.0100 0.971 0.0135 -DJZ C15 H15A SINGLE n 1.089 0.0100 0.971 0.0135 -DJZ C15 H15B SINGLE n 1.089 0.0100 0.971 0.0135 -DJZ N17 HN17 SINGLE n 1.016 0.0100 0.873 0.0200 -DJZ C18 H18 SINGLE n 1.089 0.0100 0.985 0.0100 -DJZ C19 H19 SINGLE n 1.089 0.0100 0.982 0.0100 -DJZ C19 H19A SINGLE n 1.089 0.0100 0.982 0.0100 -DJZ C20 H20 SINGLE n 1.089 0.0100 0.973 0.0129 -DJZ C20 H20A SINGLE n 1.089 0.0100 0.973 0.0129 -DJZ C22 H22 SINGLE n 1.089 0.0100 0.973 0.0129 -DJZ C22 H22A SINGLE n 1.089 0.0100 0.973 0.0129 -DJZ C23 H23 SINGLE n 1.089 0.0100 0.982 0.0100 -DJZ C23 H23A SINGLE n 1.089 0.0100 0.982 0.0100 -DJZ C25 H25 SINGLE n 1.089 0.0100 0.982 0.0103 -DJZ C25 H25A SINGLE n 1.089 0.0100 0.982 0.0103 -DJZ C27 H27 SINGLE n 1.082 0.0130 0.943 0.0173 -DJZ C28 H28 SINGLE n 1.082 0.0130 0.940 0.0163 -DJZ C30 H30 SINGLE n 1.082 0.0130 0.940 0.0163 -DJZ C31 H31 SINGLE n 1.082 0.0130 0.943 0.0173 -DJZ C35 H35 SINGLE n 1.089 0.0100 0.965 0.0106 -DJZ C35 H35A SINGLE n 1.089 0.0100 0.965 0.0106 -DJZ C35 H35B SINGLE n 1.089 0.0100 0.965 0.0106 +DJZ O1 C2 SINGLE n 1.364 0.0100 1.364 0.0100 +DJZ O1 C8 SINGLE n 1.397 0.0200 1.397 0.0200 +DJZ C2 N3 DOUBLE y 1.325 0.0100 1.325 0.0100 +DJZ C2 C7 SINGLE y 1.389 0.0100 1.389 0.0100 +DJZ N3 C6 SINGLE y 1.355 0.0120 1.355 0.0120 +DJZ N4 C5 SINGLE y 1.341 0.0100 1.341 0.0100 +DJZ N4 C6 DOUBLE y 1.346 0.0155 1.346 0.0155 +DJZ C5 C7 DOUBLE y 1.381 0.0102 1.381 0.0102 +DJZ C6 N17 SINGLE n 1.334 0.0100 1.334 0.0100 +DJZ C8 C9 DOUBLE y 1.387 0.0100 1.387 0.0100 +DJZ C8 C13 SINGLE y 1.387 0.0100 1.387 0.0100 +DJZ C9 C10 SINGLE y 1.391 0.0100 1.391 0.0100 +DJZ C9 C15 SINGLE n 1.503 0.0116 1.503 0.0116 +DJZ C10 C11 DOUBLE y 1.389 0.0100 1.389 0.0100 +DJZ C11 C12 SINGLE y 1.389 0.0100 1.389 0.0100 +DJZ C11 C16 SINGLE n 1.444 0.0100 1.444 0.0100 +DJZ C12 C13 DOUBLE y 1.391 0.0100 1.391 0.0100 +DJZ C13 C14 SINGLE n 1.503 0.0116 1.503 0.0116 +DJZ C16 N24 TRIPLE n 1.143 0.0104 1.143 0.0104 +DJZ N17 C18 SINGLE n 1.462 0.0100 1.462 0.0100 +DJZ C18 C19 SINGLE n 1.518 0.0127 1.518 0.0127 +DJZ C18 C23 SINGLE n 1.518 0.0127 1.518 0.0127 +DJZ C19 C20 SINGLE n 1.520 0.0101 1.520 0.0101 +DJZ C20 N21 SINGLE n 1.460 0.0100 1.460 0.0100 +DJZ N21 C22 SINGLE n 1.460 0.0100 1.460 0.0100 +DJZ N21 C25 SINGLE n 1.467 0.0103 1.467 0.0103 +DJZ C22 C23 SINGLE n 1.520 0.0101 1.520 0.0101 +DJZ C25 C26 SINGLE n 1.506 0.0100 1.506 0.0100 +DJZ C26 C27 DOUBLE y 1.390 0.0115 1.390 0.0115 +DJZ C26 C31 SINGLE y 1.390 0.0115 1.390 0.0115 +DJZ C27 C28 SINGLE y 1.382 0.0100 1.382 0.0100 +DJZ C28 C29 DOUBLE y 1.384 0.0100 1.384 0.0100 +DJZ C29 C30 SINGLE y 1.384 0.0100 1.384 0.0100 +DJZ C29 S32 SINGLE n 1.768 0.0100 1.768 0.0100 +DJZ C30 C31 DOUBLE y 1.382 0.0100 1.382 0.0100 +DJZ S32 O33 DOUBLE n 1.435 0.0100 1.435 0.0100 +DJZ S32 O34 DOUBLE n 1.435 0.0100 1.435 0.0100 +DJZ S32 C35 SINGLE n 1.754 0.0100 1.754 0.0100 +DJZ C5 H5 SINGLE n 1.085 0.0150 0.934 0.0100 +DJZ C7 H7 SINGLE n 1.085 0.0150 0.939 0.0100 +DJZ C10 H10 SINGLE n 1.085 0.0150 0.945 0.0132 +DJZ C12 H12 SINGLE n 1.085 0.0150 0.945 0.0132 +DJZ C14 H14 SINGLE n 1.092 0.0100 0.972 0.0144 +DJZ C14 H14A SINGLE n 1.092 0.0100 0.972 0.0144 +DJZ C14 H14B SINGLE n 1.092 0.0100 0.972 0.0144 +DJZ C15 H15 SINGLE n 1.092 0.0100 0.972 0.0144 +DJZ C15 H15A SINGLE n 1.092 0.0100 0.972 0.0144 +DJZ C15 H15B SINGLE n 1.092 0.0100 0.972 0.0144 +DJZ N17 HN17 SINGLE n 1.013 0.0120 0.854 0.0171 +DJZ C18 H18 SINGLE n 1.092 0.0100 0.987 0.0100 +DJZ C19 H19 SINGLE n 1.092 0.0100 0.986 0.0100 +DJZ C19 H19A SINGLE n 1.092 0.0100 0.986 0.0100 +DJZ C20 H20 SINGLE n 1.092 0.0100 0.973 0.0187 +DJZ C20 H20A SINGLE n 1.092 0.0100 0.973 0.0187 +DJZ C22 H22 SINGLE n 1.092 0.0100 0.973 0.0187 +DJZ C22 H22A SINGLE n 1.092 0.0100 0.973 0.0187 +DJZ C23 H23 SINGLE n 1.092 0.0100 0.986 0.0100 +DJZ C23 H23A SINGLE n 1.092 0.0100 0.986 0.0100 +DJZ C25 H25 SINGLE n 1.092 0.0100 0.982 0.0141 +DJZ C25 H25A SINGLE n 1.092 0.0100 0.982 0.0141 +DJZ C27 H27 SINGLE n 1.085 0.0150 0.944 0.0143 +DJZ C28 H28 SINGLE n 1.085 0.0150 0.937 0.0168 +DJZ C30 H30 SINGLE n 1.085 0.0150 0.937 0.0168 +DJZ C31 H31 SINGLE n 1.085 0.0150 0.944 0.0143 +DJZ C35 H35 SINGLE n 1.092 0.0100 0.968 0.0130 +DJZ C35 H35A SINGLE n 1.092 0.0100 0.968 0.0130 +DJZ C35 H35B SINGLE n 1.092 0.0100 0.968 0.0130 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -169,124 +239,125 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DJZ C2 O1 C8 119.209 2.48 -DJZ O1 C2 N3 118.656 2.69 -DJZ O1 C2 C7 118.693 3.00 -DJZ N3 C2 C7 122.651 1.50 -DJZ C2 N3 C6 116.313 1.50 -DJZ C5 N4 C6 116.474 1.50 -DJZ N4 C5 C7 124.094 1.50 -DJZ N4 C5 H5 117.772 1.50 -DJZ C7 C5 H5 118.133 1.50 -DJZ N3 C6 N4 123.974 1.50 -DJZ N3 C6 N17 118.013 1.62 -DJZ N4 C6 N17 118.013 1.62 -DJZ C2 C7 C5 116.494 1.50 -DJZ C2 C7 H7 121.841 1.50 -DJZ C5 C7 H7 121.664 1.50 -DJZ O1 C8 C9 118.370 1.60 -DJZ O1 C8 C13 118.370 1.60 -DJZ C9 C8 C13 123.260 1.50 -DJZ C8 C9 C10 117.839 1.50 -DJZ C8 C9 C15 121.095 1.50 -DJZ C10 C9 C15 121.066 1.50 -DJZ C9 C10 C11 120.964 1.50 -DJZ C9 C10 H10 118.926 1.50 -DJZ C11 C10 H10 120.110 1.50 -DJZ C10 C11 C12 119.133 1.50 -DJZ C10 C11 C16 120.434 1.50 -DJZ C12 C11 C16 120.434 1.50 -DJZ C11 C12 C13 120.964 1.50 -DJZ C11 C12 H12 120.110 1.50 -DJZ C13 C12 H12 118.926 1.50 -DJZ C8 C13 C12 117.839 1.50 -DJZ C8 C13 C14 121.095 1.50 -DJZ C12 C13 C14 121.066 1.50 -DJZ C13 C14 H14 109.597 1.50 -DJZ C13 C14 H14A 109.597 1.50 -DJZ C13 C14 H14B 109.597 1.50 -DJZ H14 C14 H14A 109.348 1.50 -DJZ H14 C14 H14B 109.348 1.50 -DJZ H14A C14 H14B 109.348 1.50 -DJZ C9 C15 H15 109.597 1.50 -DJZ C9 C15 H15A 109.597 1.50 -DJZ C9 C15 H15B 109.597 1.50 -DJZ H15 C15 H15A 109.348 1.50 -DJZ H15 C15 H15B 109.348 1.50 -DJZ H15A C15 H15B 109.348 1.50 -DJZ C11 C16 N24 177.968 1.50 -DJZ C6 N17 C18 123.282 2.33 -DJZ C6 N17 HN17 117.846 2.15 -DJZ C18 N17 HN17 118.872 1.57 -DJZ N17 C18 C19 111.209 2.04 -DJZ N17 C18 C23 111.209 2.04 -DJZ N17 C18 H18 108.206 1.50 -DJZ C19 C18 C23 110.769 1.50 -DJZ C19 C18 H18 107.655 1.50 -DJZ C23 C18 H18 107.655 1.50 -DJZ C18 C19 C20 110.795 1.50 -DJZ C18 C19 H19 109.341 1.50 -DJZ C18 C19 H19A 109.341 1.50 -DJZ C20 C19 H19 109.507 1.50 -DJZ C20 C19 H19A 109.507 1.50 -DJZ H19 C19 H19A 108.048 1.50 -DJZ C19 C20 N21 111.032 1.50 -DJZ C19 C20 H20 109.494 1.50 -DJZ C19 C20 H20A 109.494 1.50 -DJZ N21 C20 H20 109.373 1.50 -DJZ N21 C20 H20A 109.373 1.50 -DJZ H20 C20 H20A 108.159 1.50 -DJZ C20 N21 C22 109.879 1.50 -DJZ C20 N21 C25 110.624 1.50 -DJZ C22 N21 C25 110.624 1.50 -DJZ N21 C22 C23 111.032 1.50 -DJZ N21 C22 H22 109.373 1.50 -DJZ N21 C22 H22A 109.373 1.50 -DJZ C23 C22 H22 109.494 1.50 -DJZ C23 C22 H22A 109.494 1.50 -DJZ H22 C22 H22A 108.159 1.50 -DJZ C18 C23 C22 110.795 1.50 -DJZ C18 C23 H23 109.341 1.50 -DJZ C18 C23 H23A 109.341 1.50 -DJZ C22 C23 H23 109.507 1.50 -DJZ C22 C23 H23A 109.507 1.50 -DJZ H23 C23 H23A 108.048 1.50 -DJZ N21 C25 C26 113.287 1.50 -DJZ N21 C25 H25 108.958 1.50 -DJZ N21 C25 H25A 108.958 1.50 -DJZ C26 C25 H25 109.108 1.50 -DJZ C26 C25 H25A 109.108 1.50 -DJZ H25 C25 H25A 107.841 1.50 -DJZ C25 C26 C27 120.696 1.50 -DJZ C25 C26 C31 120.694 1.50 -DJZ C27 C26 C31 118.607 1.50 -DJZ C26 C27 C28 120.847 1.50 -DJZ C26 C27 H27 119.738 1.50 -DJZ C28 C27 H27 119.415 1.50 -DJZ C27 C28 C29 119.317 1.50 -DJZ C27 C28 H28 120.310 1.50 -DJZ C29 C28 H28 120.373 1.50 -DJZ C28 C29 C30 121.065 1.50 -DJZ C28 C29 S32 119.468 1.50 -DJZ C30 C29 S32 119.468 1.50 -DJZ C29 C30 C31 119.317 1.50 -DJZ C29 C30 H30 120.373 1.50 -DJZ C31 C30 H30 120.310 1.50 -DJZ C26 C31 C30 120.847 1.50 -DJZ C26 C31 H31 119.738 1.50 -DJZ C30 C31 H31 119.415 1.50 -DJZ C29 S32 O33 108.209 1.50 -DJZ C29 S32 O34 108.209 1.50 -DJZ C29 S32 C35 104.460 1.50 -DJZ O33 S32 O34 118.198 1.50 -DJZ O33 S32 C35 108.393 1.50 -DJZ O34 S32 C35 108.393 1.50 -DJZ S32 C35 H35 109.379 1.50 -DJZ S32 C35 H35A 109.379 1.50 -DJZ S32 C35 H35B 109.379 1.50 -DJZ H35 C35 H35A 109.535 1.86 -DJZ H35 C35 H35B 109.535 1.86 -DJZ H35A C35 H35B 109.535 1.86 +DJZ C2 O1 C8 118.953 3.00 +DJZ O1 C2 N3 119.501 3.00 +DJZ O1 C2 C7 117.609 1.50 +DJZ N3 C2 C7 122.889 1.50 +DJZ C2 N3 C6 116.512 1.50 +DJZ C5 N4 C6 116.723 1.50 +DJZ N4 C5 C7 124.372 1.50 +DJZ N4 C5 H5 117.726 1.50 +DJZ C7 C5 H5 117.902 1.50 +DJZ N3 C6 N4 124.280 2.05 +DJZ N3 C6 N17 117.860 1.50 +DJZ N4 C6 N17 117.860 1.50 +DJZ C2 C7 C5 115.223 1.50 +DJZ C2 C7 H7 122.681 1.50 +DJZ C5 C7 H7 122.096 1.50 +DJZ O1 C8 C9 118.635 1.50 +DJZ O1 C8 C13 118.635 1.50 +DJZ C9 C8 C13 122.729 1.81 +DJZ C8 C9 C10 117.817 1.50 +DJZ C8 C9 C15 121.025 1.50 +DJZ C10 C9 C15 121.158 1.50 +DJZ C9 C10 C11 120.632 1.50 +DJZ C9 C10 H10 118.975 1.50 +DJZ C11 C10 H10 120.393 1.50 +DJZ C10 C11 C12 120.373 1.50 +DJZ C10 C11 C16 119.814 1.50 +DJZ C12 C11 C16 119.814 1.50 +DJZ C11 C12 C13 120.632 1.50 +DJZ C11 C12 H12 120.393 1.50 +DJZ C13 C12 H12 118.975 1.50 +DJZ C8 C13 C12 117.817 1.50 +DJZ C8 C13 C14 121.025 1.50 +DJZ C12 C13 C14 121.158 1.50 +DJZ C13 C14 H14 109.613 1.50 +DJZ C13 C14 H14A 109.613 1.50 +DJZ C13 C14 H14B 109.613 1.50 +DJZ H14 C14 H14A 109.334 1.91 +DJZ H14 C14 H14B 109.334 1.91 +DJZ H14A C14 H14B 109.334 1.91 +DJZ C9 C15 H15 109.613 1.50 +DJZ C9 C15 H15A 109.613 1.50 +DJZ C9 C15 H15B 109.613 1.50 +DJZ H15 C15 H15A 109.334 1.91 +DJZ H15 C15 H15B 109.334 1.91 +DJZ H15A C15 H15B 109.334 1.91 +DJZ C11 C16 N24 180.000 3.00 +DJZ C6 N17 C18 123.381 1.50 +DJZ C6 N17 HN17 117.476 2.08 +DJZ C18 N17 HN17 119.142 1.50 +DJZ N17 C18 C19 110.857 3.00 +DJZ N17 C18 C23 110.857 3.00 +DJZ N17 C18 H18 108.274 1.50 +DJZ C19 C18 C23 110.630 1.50 +DJZ C19 C18 H18 107.760 1.78 +DJZ C23 C18 H18 107.760 1.78 +DJZ C18 C19 C20 110.411 1.50 +DJZ C18 C19 H19 109.327 1.50 +DJZ C18 C19 H19A 109.327 1.50 +DJZ C20 C19 H19 109.588 1.50 +DJZ C20 C19 H19A 109.588 1.50 +DJZ H19 C19 H19A 108.077 1.50 +DJZ C19 C20 N21 110.962 1.50 +DJZ C19 C20 H20 109.461 1.50 +DJZ C19 C20 H20A 109.461 1.50 +DJZ N21 C20 H20 109.362 1.50 +DJZ N21 C20 H20A 109.362 1.50 +DJZ H20 C20 H20A 108.220 1.50 +DJZ C20 N21 C22 109.985 1.50 +DJZ C20 N21 C25 110.531 1.50 +DJZ C22 N21 C25 110.531 1.50 +DJZ N21 C22 C23 110.962 1.50 +DJZ N21 C22 H22 109.362 1.50 +DJZ N21 C22 H22A 109.362 1.50 +DJZ C23 C22 H22 109.461 1.50 +DJZ C23 C22 H22A 109.461 1.50 +DJZ H22 C22 H22A 108.220 1.50 +DJZ C18 C23 C22 110.411 1.50 +DJZ C18 C23 H23 109.327 1.50 +DJZ C18 C23 H23A 109.327 1.50 +DJZ C22 C23 H23 109.588 1.50 +DJZ C22 C23 H23A 109.588 1.50 +DJZ H23 C23 H23A 108.077 1.50 +DJZ N21 C25 C26 113.381 1.82 +DJZ N21 C25 H25 108.907 1.50 +DJZ N21 C25 H25A 108.907 1.50 +DJZ C26 C25 H25 109.210 1.50 +DJZ C26 C25 H25A 109.210 1.50 +DJZ H25 C25 H25A 107.874 3.00 +DJZ C25 C26 C27 120.650 1.61 +DJZ C25 C26 C31 120.650 1.61 +DJZ C27 C26 C31 118.700 1.50 +DJZ C26 C27 C28 120.836 1.50 +DJZ C26 C27 H27 119.750 1.50 +DJZ C28 C27 H27 119.414 1.50 +DJZ C27 C28 C29 119.275 1.50 +DJZ C27 C28 H28 120.343 1.50 +DJZ C29 C28 H28 120.382 1.50 +DJZ C28 C29 C30 121.079 1.50 +DJZ C28 C29 S32 119.460 1.50 +DJZ C30 C29 S32 119.460 1.50 +DJZ C29 C30 C31 119.275 1.50 +DJZ C29 C30 H30 120.382 1.50 +DJZ C31 C30 H30 120.343 1.50 +DJZ C26 C31 C30 120.836 1.50 +DJZ C26 C31 H31 119.750 1.50 +DJZ C30 C31 H31 119.414 1.50 +DJZ C29 S32 O33 108.143 1.50 +DJZ C29 S32 O34 108.143 1.50 +DJZ C29 S32 C35 104.471 1.50 +DJZ O33 S32 O34 118.213 1.50 +DJZ O33 S32 C35 108.430 1.50 +DJZ O34 S32 C35 108.430 1.50 +DJZ S32 C35 H35 109.290 1.50 +DJZ S32 C35 H35A 109.290 1.50 +DJZ S32 C35 H35B 109.290 1.50 +DJZ H35 C35 H35A 109.616 2.70 +DJZ H35 C35 H35B 109.616 2.70 +DJZ H35A C35 H35B 109.616 2.70 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -297,41 +368,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DJZ sp2_sp2_1 N3 C2 O1 C8 180.000 5.0 2 -DJZ sp2_sp2_3 C9 C8 O1 C2 180.000 5.0 2 -DJZ const_15 C16 C11 C12 C13 180.000 10.0 2 -DJZ other_tor_1 N24 C16 C11 C10 90.000 10.0 1 -DJZ const_18 C11 C12 C13 C14 180.000 10.0 2 -DJZ sp2_sp3_7 C8 C13 C14 H14 150.000 10.0 6 -DJZ sp2_sp3_14 C6 N17 C18 C19 120.000 10.0 6 -DJZ sp3_sp3_7 N17 C18 C19 C20 180.000 10.0 3 -DJZ sp3_sp3_43 N17 C18 C23 C22 60.000 10.0 3 -DJZ sp3_sp3_10 C18 C19 C20 N21 -60.000 10.0 3 -DJZ sp3_sp3_20 C19 C20 N21 C25 180.000 10.0 3 -DJZ const_42 O1 C2 N3 C6 180.000 10.0 2 -DJZ const_55 O1 C2 C7 C5 180.000 10.0 2 -DJZ sp3_sp3_26 C23 C22 N21 C25 60.000 10.0 3 -DJZ sp3_sp3_50 C26 C25 N21 C20 -60.000 10.0 3 -DJZ sp3_sp3_31 N21 C22 C23 C18 60.000 10.0 3 -DJZ sp2_sp3_20 C27 C26 C25 N21 -90.000 10.0 6 -DJZ const_23 C25 C26 C27 C28 180.000 10.0 2 -DJZ const_63 C25 C26 C31 C30 180.000 10.0 2 -DJZ const_25 C26 C27 C28 C29 0.000 10.0 2 -DJZ const_30 C27 C28 C29 S32 180.000 10.0 2 -DJZ const_35 S32 C29 C30 C31 180.000 10.0 2 -DJZ sp2_sp3_26 C28 C29 S32 O33 -90.000 10.0 6 -DJZ const_37 C29 C30 C31 C26 0.000 10.0 2 -DJZ const_44 N17 C6 N3 C2 180.000 10.0 2 -DJZ sp3_sp3_55 H35 C35 S32 O33 180.000 10.0 3 -DJZ const_47 C7 C5 N4 C6 0.000 10.0 2 -DJZ const_46 N17 C6 N4 C5 180.000 10.0 2 -DJZ const_49 N4 C5 C7 C2 0.000 10.0 2 -DJZ sp2_sp2_5 N3 C6 N17 C18 180.000 5.0 2 -DJZ const_60 C14 C13 C8 O1 0.000 10.0 2 -DJZ const_sp2_sp2_4 O1 C8 C9 C15 0.000 5.0 2 -DJZ sp2_sp3_1 C8 C9 C15 H15 150.000 10.0 6 -DJZ const_sp2_sp2_6 C11 C10 C9 C15 180.000 5.0 2 -DJZ const_10 C9 C10 C11 C16 180.000 10.0 2 +DJZ sp2_sp2_1 N3 C2 O1 C8 180.000 5.0 2 +DJZ sp2_sp2_2 C9 C8 O1 C2 180.000 5.0 2 +DJZ const_0 C16 C11 C12 C13 180.000 0.0 1 +DJZ const_1 C11 C12 C13 C14 180.000 0.0 1 +DJZ sp2_sp3_1 C8 C13 C14 H14 150.000 20.0 6 +DJZ sp2_sp3_2 C6 N17 C18 C19 120.000 20.0 6 +DJZ sp3_sp3_1 N17 C18 C19 C20 180.000 10.0 3 +DJZ sp3_sp3_2 N17 C18 C23 C22 60.000 10.0 3 +DJZ sp3_sp3_3 C18 C19 C20 N21 -60.000 10.0 3 +DJZ sp3_sp3_4 C19 C20 N21 C25 180.000 10.0 3 +DJZ const_2 O1 C2 N3 C6 180.000 0.0 1 +DJZ const_3 O1 C2 C7 C5 180.000 0.0 1 +DJZ sp3_sp3_5 C23 C22 N21 C25 60.000 10.0 3 +DJZ sp3_sp3_6 C26 C25 N21 C20 -60.000 10.0 3 +DJZ sp3_sp3_7 N21 C22 C23 C18 60.000 10.0 3 +DJZ sp2_sp3_3 C27 C26 C25 N21 -90.000 20.0 6 +DJZ const_4 C25 C26 C27 C28 180.000 0.0 1 +DJZ const_5 C25 C26 C31 C30 180.000 0.0 1 +DJZ const_6 C26 C27 C28 C29 0.000 0.0 1 +DJZ const_7 C27 C28 C29 S32 180.000 0.0 1 +DJZ const_8 S32 C29 C30 C31 180.000 0.0 1 +DJZ sp2_sp3_4 C28 C29 S32 O33 -90.000 20.0 6 +DJZ const_9 C29 C30 C31 C26 0.000 0.0 1 +DJZ const_10 N17 C6 N3 C2 180.000 0.0 1 +DJZ sp3_sp3_8 H35 C35 S32 O33 180.000 10.0 3 +DJZ const_11 C7 C5 N4 C6 0.000 0.0 1 +DJZ const_12 N17 C6 N4 C5 180.000 0.0 1 +DJZ const_13 N4 C5 C7 C2 0.000 0.0 1 +DJZ sp2_sp2_3 N3 C6 N17 C18 180.000 5.0 2 +DJZ const_14 C14 C13 C8 O1 0.000 0.0 1 +DJZ const_15 O1 C8 C9 C15 0.000 0.0 1 +DJZ sp2_sp3_5 C8 C9 C15 H15 150.000 20.0 6 +DJZ const_16 C11 C10 C9 C15 180.000 0.0 1 +DJZ const_17 C9 C10 C11 C16 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -340,71 +411,104 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -DJZ chir_1 C18 N17 C19 C23 both -DJZ chir_2 N21 C25 C20 C22 both -DJZ chir_3 S32 O33 O34 C29 both +DJZ chir_1 C18 N17 C19 C23 both +DJZ chir_2 N21 C25 C20 C22 both +DJZ chir_3 S32 O33 O34 C29 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DJZ plan-1 C10 0.020 -DJZ plan-1 C11 0.020 -DJZ plan-1 C12 0.020 -DJZ plan-1 C13 0.020 -DJZ plan-1 C14 0.020 -DJZ plan-1 C15 0.020 -DJZ plan-1 C16 0.020 -DJZ plan-1 C8 0.020 -DJZ plan-1 C9 0.020 -DJZ plan-1 H10 0.020 -DJZ plan-1 H12 0.020 -DJZ plan-1 O1 0.020 -DJZ plan-2 C2 0.020 -DJZ plan-2 C5 0.020 -DJZ plan-2 C6 0.020 -DJZ plan-2 C7 0.020 -DJZ plan-2 H5 0.020 -DJZ plan-2 H7 0.020 -DJZ plan-2 N17 0.020 -DJZ plan-2 N3 0.020 -DJZ plan-2 N4 0.020 -DJZ plan-2 O1 0.020 -DJZ plan-3 C25 0.020 -DJZ plan-3 C26 0.020 -DJZ plan-3 C27 0.020 -DJZ plan-3 C28 0.020 -DJZ plan-3 C29 0.020 -DJZ plan-3 C30 0.020 -DJZ plan-3 C31 0.020 -DJZ plan-3 H27 0.020 -DJZ plan-3 H28 0.020 -DJZ plan-3 H30 0.020 -DJZ plan-3 H31 0.020 -DJZ plan-3 S32 0.020 -DJZ plan-4 C18 0.020 -DJZ plan-4 C6 0.020 -DJZ plan-4 HN17 0.020 -DJZ plan-4 N17 0.020 +DJZ plan-1 C10 0.020 +DJZ plan-1 C11 0.020 +DJZ plan-1 C12 0.020 +DJZ plan-1 C13 0.020 +DJZ plan-1 C14 0.020 +DJZ plan-1 C15 0.020 +DJZ plan-1 C16 0.020 +DJZ plan-1 C8 0.020 +DJZ plan-1 C9 0.020 +DJZ plan-1 H10 0.020 +DJZ plan-1 H12 0.020 +DJZ plan-1 O1 0.020 +DJZ plan-2 C2 0.020 +DJZ plan-2 C5 0.020 +DJZ plan-2 C6 0.020 +DJZ plan-2 C7 0.020 +DJZ plan-2 H5 0.020 +DJZ plan-2 H7 0.020 +DJZ plan-2 N17 0.020 +DJZ plan-2 N3 0.020 +DJZ plan-2 N4 0.020 +DJZ plan-2 O1 0.020 +DJZ plan-3 C25 0.020 +DJZ plan-3 C26 0.020 +DJZ plan-3 C27 0.020 +DJZ plan-3 C28 0.020 +DJZ plan-3 C29 0.020 +DJZ plan-3 C30 0.020 +DJZ plan-3 C31 0.020 +DJZ plan-3 H27 0.020 +DJZ plan-3 H28 0.020 +DJZ plan-3 H30 0.020 +DJZ plan-3 H31 0.020 +DJZ plan-3 S32 0.020 +DJZ plan-4 C18 0.020 +DJZ plan-4 C6 0.020 +DJZ plan-4 HN17 0.020 +DJZ plan-4 N17 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DJZ ring-1 C8 YES +DJZ ring-1 C9 YES +DJZ ring-1 C10 YES +DJZ ring-1 C11 YES +DJZ ring-1 C12 YES +DJZ ring-1 C13 YES +DJZ ring-2 C18 NO +DJZ ring-2 C19 NO +DJZ ring-2 C20 NO +DJZ ring-2 N21 NO +DJZ ring-2 C22 NO +DJZ ring-2 C23 NO +DJZ ring-3 C2 YES +DJZ ring-3 N3 YES +DJZ ring-3 N4 YES +DJZ ring-3 C5 YES +DJZ ring-3 C6 YES +DJZ ring-3 C7 YES +DJZ ring-4 C26 YES +DJZ ring-4 C27 YES +DJZ ring-4 C28 YES +DJZ ring-4 C29 YES +DJZ ring-4 C30 YES +DJZ ring-4 C31 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -DJZ SMILES ACDLabs 12.01 N#Cc4cc(c(Oc1nc(ncc1)NC3CCN(Cc2ccc(cc2)S(=O)(=O)C)CC3)c(c4)C)C -DJZ SMILES_CANONICAL CACTVS 3.370 Cc1cc(cc(C)c1Oc2ccnc(NC3CCN(CC3)Cc4ccc(cc4)[S](C)(=O)=O)n2)C#N -DJZ SMILES CACTVS 3.370 Cc1cc(cc(C)c1Oc2ccnc(NC3CCN(CC3)Cc4ccc(cc4)[S](C)(=O)=O)n2)C#N -DJZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 Cc1cc(cc(c1Oc2ccnc(n2)NC3CCN(CC3)Cc4ccc(cc4)S(=O)(=O)C)C)C#N -DJZ SMILES "OpenEye OEToolkits" 1.7.0 Cc1cc(cc(c1Oc2ccnc(n2)NC3CCN(CC3)Cc4ccc(cc4)S(=O)(=O)C)C)C#N -DJZ InChI InChI 1.03 InChI=1S/C26H29N5O3S/c1-18-14-21(16-27)15-19(2)25(18)34-24-8-11-28-26(30-24)29-22-9-12-31(13-10-22)17-20-4-6-23(7-5-20)35(3,32)33/h4-8,11,14-15,22H,9-10,12-13,17H2,1-3H3,(H,28,29,30) -DJZ InChIKey InChI 1.03 LPBHCIIMBZNWQE-UHFFFAOYSA-N +DJZ SMILES ACDLabs 12.01 "N#Cc4cc(c(Oc1nc(ncc1)NC3CCN(Cc2ccc(cc2)S(=O)(=O)C)CC3)c(c4)C)C" +DJZ SMILES_CANONICAL CACTVS 3.370 "Cc1cc(cc(C)c1Oc2ccnc(NC3CCN(CC3)Cc4ccc(cc4)[S](C)(=O)=O)n2)C#N" +DJZ SMILES CACTVS 3.370 "Cc1cc(cc(C)c1Oc2ccnc(NC3CCN(CC3)Cc4ccc(cc4)[S](C)(=O)=O)n2)C#N" +DJZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cc(cc(c1Oc2ccnc(n2)NC3CCN(CC3)Cc4ccc(cc4)S(=O)(=O)C)C)C#N" +DJZ SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cc(cc(c1Oc2ccnc(n2)NC3CCN(CC3)Cc4ccc(cc4)S(=O)(=O)C)C)C#N" +DJZ InChI InChI 1.03 "InChI=1S/C26H29N5O3S/c1-18-14-21(16-27)15-19(2)25(18)34-24-8-11-28-26(30-24)29-22-9-12-31(13-10-22)17-20-4-6-23(7-5-20)35(3,32)33/h4-8,11,14-15,22H,9-10,12-13,17H2,1-3H3,(H,28,29,30)" +DJZ InChIKey InChI 1.03 LPBHCIIMBZNWQE-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DJZ acedrg 243 "dictionary generator" -DJZ acedrg_database 11 "data source" -DJZ rdkit 2017.03.2 "Chemoinformatics tool" -DJZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DJZ acedrg 326 "dictionary generator" +DJZ acedrg_database 12 "data source" +DJZ rdkit 2023.03.3 "Chemoinformatics tool" +DJZ servalcat 0.4.120 'optimization tool' diff --git a/d/DKK.cif b/d/DKK.cif index 1b9df4a23..bd1b85fe3 100644 --- a/d/DKK.cif +++ b/d/DKK.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,132 +7,190 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DKK DKK N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamide NON-POLYMER 51 31 . -# +DKK DKK "N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamide" NON-POLYMER 51 31 . + data_comp_DKK -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DKK C1 C C 0 13.390 -15.466 22.903 -DKK O5 O O2 0 13.490 -13.117 22.519 -DKK C7 C CH2 0 13.535 -12.005 20.325 -DKK C9 C C 0 15.931 -11.642 19.811 -DKK C11 C CH2 0 17.282 -11.281 20.390 -DKK C12 C CR6 0 17.779 -12.337 21.362 -DKK C13 C CR6 0 18.453 -13.494 20.906 -DKK C14 C CR16 0 18.896 -14.454 21.818 -DKK C15 C CR16 0 18.682 -14.290 23.171 -DKK C16 C CR6 0 18.010 -13.158 23.652 -DKK C19 C CSP 0 18.699 -13.707 19.502 -DKK C22 C CH2 0 17.071 -13.948 25.825 -DKK C30 C CR16 0 21.527 -14.795 26.336 -DKK C31 C CR16 0 20.327 -14.169 26.641 -DKK N2 N NH1 0 12.779 -15.296 24.042 -DKK N3 N NH2 0 13.670 -16.706 22.484 -DKK N4 N NH1 0 13.764 -14.428 22.111 -DKK C6 C CH2 0 12.718 -12.400 21.532 -DKK N8 N NH1 0 14.900 -11.625 20.666 -DKK O10 O O 0 15.810 -11.923 18.617 -DKK C17 C CR6 0 17.562 -12.184 22.729 -DKK F18 F F 0 16.918 -11.094 23.194 -DKK N20 N NSP 0 18.915 -13.889 18.387 -DKK N21 N NH1 0 17.805 -13.007 24.988 -DKK C23 C CT 0 17.831 -14.320 27.089 -DKK F24 F F 0 17.952 -13.202 27.851 -DKK F25 F F 0 17.048 -15.163 27.812 -DKK C26 C CR6 0 19.170 -14.932 26.763 -DKK N27 N NRD6 0 19.189 -16.264 26.585 -DKK C28 C CR16 0 20.363 -16.854 26.290 -DKK C29 C CR16 0 21.549 -16.161 26.157 -DKK H7 H H 0 13.103 -11.245 19.877 -DKK H7A H H 0 13.565 -12.760 19.697 -DKK H11 H H 0 17.211 -10.421 20.848 -DKK H11A H H 0 17.925 -11.177 19.662 -DKK H14 H H 0 19.344 -15.217 21.512 -DKK H15 H H 0 18.985 -14.946 23.776 -DKK H22 H H 0 16.883 -14.762 25.312 -DKK H22A H H 0 16.213 -13.546 26.075 -DKK H30 H H 0 22.320 -14.290 26.252 -DKK H31 H H 0 20.297 -13.234 26.766 -DKK HN2 H H 0 12.647 -14.388 24.212 -DKK HN3 H H 0 14.082 -16.835 21.716 -DKK HN3A H H 0 13.440 -17.398 22.980 -DKK HN4 H H 0 14.179 -14.562 21.352 -DKK H6 H H 0 12.346 -11.595 21.950 -DKK H6A H H 0 11.968 -12.966 21.246 -DKK HN8 H H 0 15.037 -11.361 21.487 -DKK HN21 H H 0 18.132 -12.286 25.374 -DKK H28 H H 0 20.372 -17.789 26.169 -DKK H29 H H 0 22.352 -16.611 25.948 +DKK C1 C1 C C 0 7.361 0.382 -0.195 +DKK O5 O5 O O2 0 6.320 -1.605 -1.003 +DKK C7 C7 C CH2 0 4.138 -2.199 -1.794 +DKK C9 C9 C C 0 2.716 -0.727 -0.349 +DKK C11 C11 C CH2 0 2.116 -0.503 1.033 +DKK C12 C12 C CR6 0 0.639 -0.848 1.055 +DKK C13 C13 C CR6 0 0.203 -2.152 1.344 +DKK C14 C14 C CR16 0 -1.161 -2.442 1.350 +DKK C15 C15 C CR16 0 -2.087 -1.463 1.068 +DKK C16 C16 C CR6 0 -1.683 -0.156 0.773 +DKK C19 C19 C CSP 0 1.141 -3.207 1.642 +DKK C22 C22 C CH2 0 -4.001 0.881 0.374 +DKK C30 C30 C CR16 0 -8.304 2.221 0.965 +DKK C31 C31 C CR16 0 -6.932 2.332 1.092 +DKK N2 N2 N N21 0 6.420 0.524 0.721 +DKK N3 N3 N NH2 0 8.341 1.288 -0.268 +DKK N4 N4 N NH1 0 7.354 -0.647 -1.055 +DKK C6 C6 C CH2 0 5.398 -1.433 -2.092 +DKK N8 N8 N NH1 0 3.496 -1.798 -0.540 +DKK O10 O10 O O 0 2.468 0.081 -1.263 +DKK C17 C17 C CR6 0 -0.315 0.127 0.767 +DKK F18 F18 F F 0 0.071 1.391 0.478 +DKK N20 N20 N NSP 0 1.883 -4.043 1.878 +DKK N21 N21 N NH1 0 -2.542 0.886 0.476 +DKK C23 C23 C CT 0 -4.617 2.231 0.037 +DKK F24 F24 F F 0 -4.173 3.114 0.968 +DKK F25 F25 F F 0 -4.071 2.632 -1.140 +DKK C26 C26 C CR6 0 -6.123 2.134 -0.020 +DKK N27 N27 N N20 0 -6.650 1.831 -1.216 +DKK C28 C28 C CR16 0 -7.984 1.730 -1.316 +DKK C29 C29 C CR16 0 -8.839 1.915 -0.260 +DKK H7 H7 H H 0 4.349 -3.153 -1.744 +DKK H7A H7A H H 0 3.502 -2.066 -2.527 +DKK H11 H11 H H 0 2.234 0.437 1.281 +DKK H11A H11A H H 0 2.595 -1.044 1.693 +DKK H14 H14 H H 0 -1.454 -3.313 1.547 +DKK H15 H15 H H 0 -3.002 -1.681 1.079 +DKK H22 H22 H H 0 -4.372 0.570 1.224 +DKK H22A H22A H H 0 -4.262 0.237 -0.316 +DKK H30 H30 H H 0 -8.865 2.355 1.713 +DKK H31 H31 H H 0 -6.553 2.538 1.917 +DKK HN2 HN2 H H 0 5.779 -0.095 0.748 +DKK HN3 HN3 H H 0 8.353 1.972 0.294 +DKK HN3A HN3A H H 0 8.980 1.212 -0.876 +DKK HN4 HN4 H H 0 7.989 -0.759 -1.654 +DKK H6 H6 H H 0 5.802 -1.758 -2.912 +DKK H6A H6A H H 0 5.196 -0.490 -2.204 +DKK HN8 HN8 H H 0 3.660 -2.339 0.130 +DKK HN21 HN21 H H 0 -2.153 1.663 0.329 +DKK H28 H28 H H 0 -8.350 1.519 -2.159 +DKK H29 H29 H H 0 -9.771 1.834 -0.375 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DKK C1 C(NHH)(NHO)(NH) +DKK O5 O(CCHH)(NCH) +DKK C7 C(CHHO)(NCH)(H)2 +DKK C9 C(CC[6a]HH)(NCH)(O) +DKK C11 C(C[6a]C[6a]2)(CNO)(H)2 +DKK C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(CCHH){1|C<3>,1|H<1>,1|N<3>} +DKK C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN){1|C<3>,1|F<1>,1|H<1>} +DKK C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +DKK C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|F<1>} +DKK C16 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(NCH){1|C<3>,1|C<4>,1|H<1>} +DKK C19 C(C[6a]C[6a]2)(N) +DKK C22 C(CC[6a]FF)(NC[6a]H)(H)2 +DKK C30 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +DKK C31 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +DKK N2 N(CNN)(H) +DKK N3 N(CNN)(H)2 +DKK N4 N(CNN)(OC)(H) +DKK C6 C(CHHN)(ON)(H)2 +DKK N8 N(CCHH)(CCO)(H) +DKK O10 O(CCN) +DKK C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(F){1|C<2>,1|C<3>,1|H<1>} +DKK F18 F(C[6a]C[6a]2) +DKK N20 N(CC[6a]) +DKK N21 N(C[6a]C[6a]2)(CCHH)(H) +DKK C23 C(C[6a]C[6a]N[6a])(CHHN)(F)2 +DKK F24 F(CC[6a]CF) +DKK F25 F(CC[6a]CF) +DKK C26 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCFF){1|C<3>,2|H<1>} +DKK N27 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +DKK C28 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +DKK C29 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +DKK H7 H(CCHN) +DKK H7A H(CCHN) +DKK H11 H(CC[6a]CH) +DKK H11A H(CC[6a]CH) +DKK H14 H(C[6a]C[6a]2) +DKK H15 H(C[6a]C[6a]2) +DKK H22 H(CCHN) +DKK H22A H(CCHN) +DKK H30 H(C[6a]C[6a]2) +DKK H31 H(C[6a]C[6a]2) +DKK HN2 H(NC) +DKK HN3 H(NCH) +DKK HN3A H(NCH) +DKK HN4 H(NCO) +DKK H6 H(CCHO) +DKK H6A H(CCHO) +DKK HN8 H(NCC) +DKK HN21 H(NC[6a]C) +DKK H28 H(C[6a]C[6a]N[6a]) +DKK H29 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DKK C1 N2 DOUBLE n 1.301 0.0103 1.301 0.0103 -DKK C1 N3 SINGLE n 1.334 0.0143 1.334 0.0143 -DKK C1 N4 SINGLE n 1.347 0.0191 1.347 0.0191 -DKK O5 N4 SINGLE n 1.398 0.0102 1.398 0.0102 -DKK O5 C6 SINGLE n 1.442 0.0100 1.442 0.0100 -DKK C7 C6 SINGLE n 1.509 0.0107 1.509 0.0107 -DKK C7 N8 SINGLE n 1.455 0.0100 1.455 0.0100 -DKK C9 C11 SINGLE n 1.513 0.0100 1.513 0.0100 -DKK C9 N8 SINGLE n 1.336 0.0100 1.336 0.0100 -DKK C9 O10 DOUBLE n 1.232 0.0104 1.232 0.0104 -DKK C11 C12 SINGLE n 1.513 0.0103 1.513 0.0103 -DKK C12 C13 DOUBLE y 1.406 0.0100 1.406 0.0100 -DKK C12 C17 SINGLE y 1.384 0.0113 1.384 0.0113 -DKK C13 C14 SINGLE y 1.392 0.0100 1.392 0.0100 -DKK C13 C19 SINGLE n 1.440 0.0102 1.440 0.0102 -DKK C14 C15 DOUBLE y 1.377 0.0100 1.377 0.0100 -DKK C15 C16 SINGLE y 1.396 0.0146 1.396 0.0146 -DKK C16 C17 DOUBLE y 1.403 0.0200 1.403 0.0200 -DKK C16 N21 SINGLE n 1.357 0.0180 1.357 0.0180 -DKK C19 N20 TRIPLE n 1.149 0.0200 1.149 0.0200 -DKK C22 N21 SINGLE n 1.455 0.0100 1.455 0.0100 -DKK C22 C23 SINGLE n 1.518 0.0160 1.518 0.0160 -DKK C30 C31 DOUBLE y 1.381 0.0129 1.381 0.0129 -DKK C30 C29 SINGLE y 1.372 0.0130 1.372 0.0130 -DKK C31 C26 SINGLE y 1.383 0.0115 1.383 0.0115 -DKK C17 F18 SINGLE n 1.348 0.0100 1.348 0.0100 -DKK C23 F24 SINGLE n 1.358 0.0112 1.358 0.0112 -DKK C23 F25 SINGLE n 1.358 0.0112 1.358 0.0112 -DKK C23 C26 SINGLE n 1.505 0.0100 1.505 0.0100 -DKK C26 N27 DOUBLE y 1.339 0.0111 1.339 0.0111 -DKK N27 C28 SINGLE y 1.342 0.0113 1.342 0.0113 -DKK C28 C29 DOUBLE y 1.374 0.0152 1.374 0.0152 -DKK C7 H7 SINGLE n 1.089 0.0100 0.982 0.0177 -DKK C7 H7A SINGLE n 1.089 0.0100 0.982 0.0177 -DKK C11 H11 SINGLE n 1.089 0.0100 0.977 0.0143 -DKK C11 H11A SINGLE n 1.089 0.0100 0.977 0.0143 -DKK C14 H14 SINGLE n 1.082 0.0130 0.936 0.0143 -DKK C15 H15 SINGLE n 1.082 0.0130 0.942 0.0186 -DKK C22 H22 SINGLE n 1.089 0.0100 0.980 0.0157 -DKK C22 H22A SINGLE n 1.089 0.0100 0.980 0.0157 -DKK C30 H30 SINGLE n 1.082 0.0130 0.944 0.0191 -DKK C31 H31 SINGLE n 1.082 0.0130 0.944 0.0193 -DKK N2 HN2 SINGLE n 1.016 0.0100 0.932 0.0200 -DKK N3 HN3 SINGLE n 1.016 0.0100 0.881 0.0200 -DKK N3 HN3A SINGLE n 1.016 0.0100 0.881 0.0200 -DKK N4 HN4 SINGLE n 1.016 0.0100 0.875 0.0200 -DKK C6 H6 SINGLE n 1.089 0.0100 0.981 0.0174 -DKK C6 H6A SINGLE n 1.089 0.0100 0.981 0.0174 -DKK N8 HN8 SINGLE n 1.016 0.0100 0.872 0.0200 -DKK N21 HN21 SINGLE n 1.016 0.0100 0.880 0.0200 -DKK C28 H28 SINGLE n 1.082 0.0130 0.943 0.0162 -DKK C29 H29 SINGLE n 1.082 0.0130 0.944 0.0200 +DKK C1 N2 DOUBLE n 1.311 0.0200 1.311 0.0200 +DKK C1 N3 SINGLE n 1.328 0.0183 1.328 0.0183 +DKK C1 N4 SINGLE n 1.326 0.0183 1.326 0.0183 +DKK O5 N4 SINGLE n 1.404 0.0144 1.404 0.0144 +DKK O5 C6 SINGLE n 1.435 0.0104 1.435 0.0104 +DKK C7 C6 SINGLE n 1.502 0.0134 1.502 0.0134 +DKK C7 N8 SINGLE n 1.457 0.0150 1.457 0.0150 +DKK C9 C11 SINGLE n 1.517 0.0144 1.517 0.0144 +DKK C9 N8 SINGLE n 1.331 0.0100 1.331 0.0100 +DKK C9 O10 DOUBLE n 1.238 0.0200 1.238 0.0200 +DKK C11 C12 SINGLE n 1.513 0.0114 1.513 0.0114 +DKK C12 C13 DOUBLE y 1.403 0.0105 1.403 0.0105 +DKK C12 C17 SINGLE y 1.390 0.0143 1.390 0.0143 +DKK C13 C14 SINGLE y 1.396 0.0100 1.396 0.0100 +DKK C13 C19 SINGLE n 1.442 0.0100 1.442 0.0100 +DKK C14 C15 DOUBLE y 1.378 0.0104 1.378 0.0104 +DKK C15 C16 SINGLE y 1.394 0.0100 1.394 0.0100 +DKK C16 C17 DOUBLE y 1.394 0.0104 1.394 0.0104 +DKK C16 N21 SINGLE n 1.362 0.0164 1.362 0.0164 +DKK C19 N20 TRIPLE n 1.143 0.0104 1.143 0.0104 +DKK C22 N21 SINGLE n 1.457 0.0100 1.457 0.0100 +DKK C22 C23 SINGLE n 1.517 0.0161 1.517 0.0161 +DKK C30 C31 DOUBLE y 1.381 0.0133 1.381 0.0133 +DKK C30 C29 SINGLE y 1.373 0.0137 1.373 0.0137 +DKK C31 C26 SINGLE y 1.387 0.0100 1.387 0.0100 +DKK C17 F18 SINGLE n 1.353 0.0100 1.353 0.0100 +DKK C23 F24 SINGLE n 1.357 0.0100 1.357 0.0100 +DKK C23 F25 SINGLE n 1.357 0.0100 1.357 0.0100 +DKK C23 C26 SINGLE n 1.507 0.0102 1.507 0.0102 +DKK C26 N27 DOUBLE y 1.341 0.0100 1.341 0.0100 +DKK N27 C28 SINGLE y 1.342 0.0111 1.342 0.0111 +DKK C28 C29 DOUBLE y 1.373 0.0197 1.373 0.0197 +DKK C7 H7 SINGLE n 1.092 0.0100 0.979 0.0175 +DKK C7 H7A SINGLE n 1.092 0.0100 0.979 0.0175 +DKK C11 H11 SINGLE n 1.092 0.0100 0.980 0.0163 +DKK C11 H11A SINGLE n 1.092 0.0100 0.980 0.0163 +DKK C14 H14 SINGLE n 1.085 0.0150 0.940 0.0176 +DKK C15 H15 SINGLE n 1.085 0.0150 0.942 0.0189 +DKK C22 H22 SINGLE n 1.092 0.0100 0.979 0.0186 +DKK C22 H22A SINGLE n 1.092 0.0100 0.979 0.0186 +DKK C30 H30 SINGLE n 1.085 0.0150 0.944 0.0160 +DKK C31 H31 SINGLE n 1.085 0.0150 0.931 0.0200 +DKK N2 HN2 SINGLE n 1.013 0.0120 0.890 0.0200 +DKK N3 HN3 SINGLE n 1.013 0.0120 0.884 0.0200 +DKK N3 HN3A SINGLE n 1.013 0.0120 0.884 0.0200 +DKK N4 HN4 SINGLE n 1.013 0.0120 0.877 0.0200 +DKK C6 H6 SINGLE n 1.092 0.0100 0.970 0.0100 +DKK C6 H6A SINGLE n 1.092 0.0100 0.970 0.0100 +DKK N8 HN8 SINGLE n 1.013 0.0120 0.874 0.0200 +DKK N21 HN21 SINGLE n 1.013 0.0120 0.877 0.0200 +DKK C28 H28 SINGLE n 1.085 0.0150 0.943 0.0157 +DKK C29 H29 SINGLE n 1.085 0.0150 0.943 0.0187 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -141,91 +198,92 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DKK N2 C1 N3 120.836 2.38 -DKK N2 C1 N4 121.480 3.00 -DKK N3 C1 N4 117.684 3.00 -DKK N4 O5 C6 110.591 2.29 -DKK C6 C7 N8 112.279 1.50 -DKK C6 C7 H7 109.091 1.50 -DKK C6 C7 H7A 109.091 1.50 -DKK N8 C7 H7 108.374 1.50 -DKK N8 C7 H7A 108.374 1.50 -DKK H7 C7 H7A 108.238 1.99 -DKK C11 C9 N8 116.182 1.50 -DKK C11 C9 O10 121.236 1.50 -DKK N8 C9 O10 122.582 1.50 -DKK C9 C11 C12 111.650 2.25 -DKK C9 C11 H11 108.905 1.50 -DKK C9 C11 H11A 108.905 1.50 -DKK C12 C11 H11 108.957 1.50 -DKK C12 C11 H11A 108.957 1.50 -DKK H11 C11 H11A 108.049 1.50 -DKK C11 C12 C13 120.598 1.50 -DKK C11 C12 C17 120.247 1.50 -DKK C13 C12 C17 119.156 1.50 -DKK C12 C13 C14 120.244 1.50 -DKK C12 C13 C19 119.992 1.54 -DKK C14 C13 C19 119.764 1.50 -DKK C13 C14 C15 120.355 1.50 -DKK C13 C14 H14 120.029 1.50 -DKK C15 C14 H14 119.616 1.50 -DKK C14 C15 C16 120.468 1.50 -DKK C14 C15 H15 119.845 1.50 -DKK C16 C15 H15 119.687 1.50 -DKK C15 C16 C17 118.943 1.59 -DKK C15 C16 N21 119.613 1.76 -DKK C17 C16 N21 121.445 3.00 -DKK C13 C19 N20 177.968 1.50 -DKK N21 C22 C23 111.870 1.57 -DKK N21 C22 H22 108.900 1.50 -DKK N21 C22 H22A 108.900 1.50 -DKK C23 C22 H22 109.134 1.50 -DKK C23 C22 H22A 109.134 1.50 -DKK H22 C22 H22A 107.873 1.50 -DKK C31 C30 C29 119.040 1.50 -DKK C31 C30 H30 120.470 1.50 -DKK C29 C30 H30 120.491 1.50 -DKK C30 C31 C26 119.251 1.50 -DKK C30 C31 H31 120.485 1.50 -DKK C26 C31 H31 120.264 1.50 -DKK C1 N2 HN2 110.271 1.50 -DKK C1 N3 HN3 119.894 2.29 -DKK C1 N3 HN3A 119.894 2.29 -DKK HN3 N3 HN3A 120.211 2.09 -DKK C1 N4 O5 118.920 2.14 -DKK C1 N4 HN4 121.151 2.12 -DKK O5 N4 HN4 119.929 3.00 -DKK O5 C6 C7 112.643 1.50 -DKK O5 C6 H6 109.064 1.50 -DKK O5 C6 H6A 109.064 1.50 -DKK C7 C6 H6 109.705 1.50 -DKK C7 C6 H6A 109.705 1.50 -DKK H6 C6 H6A 108.319 1.50 -DKK C7 N8 C9 123.359 1.80 -DKK C7 N8 HN8 117.561 2.56 -DKK C9 N8 HN8 119.080 1.94 -DKK C12 C17 C16 120.835 1.50 -DKK C12 C17 F18 119.573 1.50 -DKK C16 C17 F18 119.592 1.50 -DKK C16 N21 C22 124.250 1.50 -DKK C16 N21 HN21 118.080 2.04 -DKK C22 N21 HN21 117.670 1.50 -DKK C22 C23 F24 110.248 2.29 -DKK C22 C23 F25 110.248 2.29 -DKK C22 C23 C26 112.464 1.94 -DKK F24 C23 F25 106.413 1.50 -DKK F24 C23 C26 112.626 1.50 -DKK F25 C23 C26 112.626 1.50 -DKK C31 C26 C23 122.070 1.75 -DKK C31 C26 N27 121.554 1.50 -DKK C23 C26 N27 116.376 1.50 -DKK C26 N27 C28 118.118 1.50 -DKK N27 C28 C29 123.672 1.50 -DKK N27 C28 H28 117.920 1.50 -DKK C29 C28 H28 118.415 1.50 -DKK C30 C29 C28 118.359 1.50 -DKK C30 C29 H29 120.891 1.50 -DKK C28 C29 H29 120.750 1.50 +DKK N2 C1 N3 120.661 2.78 +DKK N2 C1 N4 120.123 3.00 +DKK N3 C1 N4 119.215 1.50 +DKK N4 O5 C6 110.147 1.50 +DKK C6 C7 N8 112.176 2.30 +DKK C6 C7 H7 109.049 1.50 +DKK C6 C7 H7A 109.049 1.50 +DKK N8 C7 H7 108.581 1.50 +DKK N8 C7 H7A 108.581 1.50 +DKK H7 C7 H7A 108.339 3.00 +DKK C11 C9 N8 117.333 1.50 +DKK C11 C9 O10 121.251 1.95 +DKK N8 C9 O10 121.416 1.50 +DKK C9 C11 C12 112.134 3.00 +DKK C9 C11 H11 108.965 1.50 +DKK C9 C11 H11A 108.965 1.50 +DKK C12 C11 H11 108.980 1.50 +DKK C12 C11 H11A 108.980 1.50 +DKK H11 C11 H11A 107.963 1.50 +DKK C11 C12 C13 120.260 1.50 +DKK C11 C12 C17 120.573 2.17 +DKK C13 C12 C17 119.167 1.53 +DKK C12 C13 C14 120.493 1.50 +DKK C12 C13 C19 119.808 1.81 +DKK C14 C13 C19 119.699 1.68 +DKK C13 C14 C15 120.441 1.50 +DKK C13 C14 H14 120.008 1.50 +DKK C15 C14 H14 119.551 1.50 +DKK C14 C15 C16 120.409 1.50 +DKK C14 C15 H15 119.887 1.50 +DKK C16 C15 H15 119.704 1.50 +DKK C15 C16 C17 118.737 2.52 +DKK C15 C16 N21 119.845 3.00 +DKK C17 C16 N21 121.418 3.00 +DKK C13 C19 N20 180.000 3.00 +DKK N21 C22 C23 111.764 2.75 +DKK N21 C22 H22 109.074 1.50 +DKK N21 C22 H22A 109.074 1.50 +DKK C23 C22 H22 109.169 1.50 +DKK C23 C22 H22A 109.169 1.50 +DKK H22 C22 H22A 108.003 1.50 +DKK C31 C30 C29 119.068 1.50 +DKK C31 C30 H30 120.451 1.50 +DKK C29 C30 H30 120.482 1.50 +DKK C30 C31 C26 119.271 1.50 +DKK C30 C31 H31 120.484 1.50 +DKK C26 C31 H31 120.244 1.50 +DKK C1 N2 HN2 116.111 3.00 +DKK C1 N3 HN3 119.710 3.00 +DKK C1 N3 HN3A 119.710 3.00 +DKK HN3 N3 HN3A 120.580 3.00 +DKK C1 N4 O5 118.322 3.00 +DKK C1 N4 HN4 122.665 3.00 +DKK O5 N4 HN4 119.013 3.00 +DKK O5 C6 C7 107.682 3.00 +DKK O5 C6 H6 109.241 1.50 +DKK O5 C6 H6A 109.241 1.50 +DKK C7 C6 H6 110.061 1.50 +DKK C7 C6 H6A 110.061 1.50 +DKK H6 C6 H6A 108.197 1.50 +DKK C7 N8 C9 123.292 3.00 +DKK C7 N8 HN8 117.883 3.00 +DKK C9 N8 HN8 118.825 3.00 +DKK C12 C17 C16 120.754 1.72 +DKK C12 C17 F18 119.910 2.30 +DKK C16 C17 F18 119.336 1.93 +DKK C16 N21 C22 124.116 3.00 +DKK C16 N21 HN21 117.698 3.00 +DKK C22 N21 HN21 118.186 3.00 +DKK C22 C23 F24 107.327 1.50 +DKK C22 C23 F25 107.327 1.50 +DKK C22 C23 C26 112.388 3.00 +DKK F24 C23 F25 106.343 1.52 +DKK F24 C23 C26 112.790 1.93 +DKK F25 C23 C26 112.790 1.93 +DKK C31 C26 C23 122.019 3.00 +DKK C31 C26 N27 121.471 1.50 +DKK C23 C26 N27 116.510 2.25 +DKK C26 N27 C28 118.093 1.50 +DKK N27 C28 C29 123.648 1.50 +DKK N27 C28 H28 117.907 1.50 +DKK C29 C28 H28 118.445 1.50 +DKK C30 C29 C28 118.449 1.50 +DKK C30 C29 H29 120.843 1.50 +DKK C28 C29 H29 120.708 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -236,32 +294,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DKK sp2_sp2_1 N3 C1 N2 HN2 180.000 5.0 2 -DKK sp2_sp2_5 N2 C1 N3 HN3 0.000 5.0 2 -DKK sp2_sp2_9 N2 C1 N4 O5 0.000 5.0 2 -DKK sp2_sp3_22 C16 N21 C22 C23 120.000 10.0 6 -DKK sp3_sp3_13 N21 C22 C23 F24 180.000 10.0 3 -DKK const_21 C29 C30 C31 C26 0.000 10.0 2 -DKK const_41 C28 C29 C30 C31 0.000 10.0 2 -DKK const_27 C23 C26 C31 C30 180.000 10.0 2 -DKK sp3_sp3_1 C7 C6 O5 N4 180.000 10.0 3 -DKK sp2_sp3_29 C31 C26 C23 C22 30.000 10.0 6 -DKK const_30 C23 C26 N27 C28 180.000 10.0 2 -DKK const_31 C29 C28 N27 C26 0.000 10.0 2 -DKK const_33 N27 C28 C29 C30 0.000 10.0 2 -DKK sp3_sp3_4 O5 C6 C7 N8 180.000 10.0 3 -DKK sp2_sp3_4 C9 N8 C7 C6 120.000 10.0 6 -DKK sp2_sp2_11 C11 C9 N8 C7 180.000 5.0 2 -DKK sp2_sp3_10 N8 C9 C11 C12 120.000 10.0 6 -DKK sp2_sp3_16 C13 C12 C11 C9 -90.000 10.0 6 -DKK const_40 C11 C12 C17 F18 0.000 10.0 2 -DKK const_sp2_sp2_4 C11 C12 C13 C19 0.000 5.0 2 -DKK other_tor_1 N20 C19 C13 C12 90.000 10.0 1 -DKK const_sp2_sp2_7 C19 C13 C14 C15 180.000 5.0 2 -DKK const_sp2_sp2_9 C13 C14 C15 C16 0.000 5.0 2 -DKK const_14 C14 C15 C16 N21 180.000 10.0 2 -DKK const_20 N21 C16 C17 F18 0.000 10.0 2 -DKK sp2_sp2_15 C15 C16 N21 C22 180.000 5.0 2 +DKK sp2_sp2_1 N3 C1 N2 HN2 180.000 5.0 2 +DKK sp2_sp2_2 N2 C1 N3 HN3 0.000 5.0 2 +DKK sp2_sp2_3 N2 C1 N4 O5 0.000 5.0 2 +DKK sp2_sp3_1 C16 N21 C22 C23 120.000 20.0 6 +DKK sp3_sp3_1 N21 C22 C23 F24 180.000 10.0 3 +DKK const_0 C29 C30 C31 C26 0.000 0.0 1 +DKK const_1 C28 C29 C30 C31 0.000 0.0 1 +DKK const_2 C23 C26 C31 C30 180.000 0.0 1 +DKK sp3_sp3_2 C7 C6 O5 N4 180.000 10.0 3 +DKK sp2_sp3_2 C31 C26 C23 C22 30.000 20.0 6 +DKK const_3 C23 C26 N27 C28 180.000 0.0 1 +DKK const_4 C29 C28 N27 C26 0.000 0.0 1 +DKK const_5 N27 C28 C29 C30 0.000 0.0 1 +DKK sp3_sp3_3 O5 C6 C7 N8 180.000 10.0 3 +DKK sp2_sp3_3 C9 N8 C7 C6 120.000 20.0 6 +DKK sp2_sp2_4 C11 C9 N8 C7 180.000 5.0 2 +DKK sp2_sp3_4 N8 C9 C11 C12 120.000 20.0 6 +DKK sp2_sp3_5 C13 C12 C11 C9 -90.000 20.0 6 +DKK const_6 C11 C12 C17 F18 0.000 0.0 1 +DKK const_7 C11 C12 C13 C19 0.000 0.0 1 +DKK const_8 C19 C13 C14 C15 180.000 0.0 1 +DKK const_9 C13 C14 C15 C16 0.000 0.0 1 +DKK const_10 C14 C15 C16 N21 180.000 0.0 1 +DKK const_11 N21 C16 C17 F18 0.000 0.0 1 +DKK sp2_sp2_5 C15 C16 N21 C22 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -270,78 +328,99 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -DKK chir_1 C23 F24 F25 C26 both +DKK chir_1 C23 F24 F25 C26 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DKK plan-1 C23 0.020 -DKK plan-1 C26 0.020 -DKK plan-1 C28 0.020 -DKK plan-1 C29 0.020 -DKK plan-1 C30 0.020 -DKK plan-1 C31 0.020 -DKK plan-1 H28 0.020 -DKK plan-1 H29 0.020 -DKK plan-1 H30 0.020 -DKK plan-1 H31 0.020 -DKK plan-1 N27 0.020 -DKK plan-2 C11 0.020 -DKK plan-2 C12 0.020 -DKK plan-2 C13 0.020 -DKK plan-2 C14 0.020 -DKK plan-2 C15 0.020 -DKK plan-2 C16 0.020 -DKK plan-2 C17 0.020 -DKK plan-2 C19 0.020 -DKK plan-2 F18 0.020 -DKK plan-2 H14 0.020 -DKK plan-2 H15 0.020 -DKK plan-2 N21 0.020 -DKK plan-3 C1 0.020 -DKK plan-3 N2 0.020 -DKK plan-3 N3 0.020 -DKK plan-3 N4 0.020 -DKK plan-4 C11 0.020 -DKK plan-4 C9 0.020 -DKK plan-4 N8 0.020 -DKK plan-4 O10 0.020 -DKK plan-5 C1 0.020 -DKK plan-5 HN3 0.020 -DKK plan-5 HN3A 0.020 -DKK plan-5 N3 0.020 -DKK plan-6 C1 0.020 -DKK plan-6 HN4 0.020 -DKK plan-6 N4 0.020 -DKK plan-6 O5 0.020 -DKK plan-7 C7 0.020 -DKK plan-7 C9 0.020 -DKK plan-7 HN8 0.020 -DKK plan-7 N8 0.020 -DKK plan-8 C16 0.020 -DKK plan-8 C22 0.020 -DKK plan-8 HN21 0.020 -DKK plan-8 N21 0.020 +DKK plan-1 C23 0.020 +DKK plan-1 C26 0.020 +DKK plan-1 C28 0.020 +DKK plan-1 C29 0.020 +DKK plan-1 C30 0.020 +DKK plan-1 C31 0.020 +DKK plan-1 H28 0.020 +DKK plan-1 H29 0.020 +DKK plan-1 H30 0.020 +DKK plan-1 H31 0.020 +DKK plan-1 N27 0.020 +DKK plan-2 C11 0.020 +DKK plan-2 C12 0.020 +DKK plan-2 C13 0.020 +DKK plan-2 C14 0.020 +DKK plan-2 C15 0.020 +DKK plan-2 C16 0.020 +DKK plan-2 C17 0.020 +DKK plan-2 C19 0.020 +DKK plan-2 F18 0.020 +DKK plan-2 H14 0.020 +DKK plan-2 H15 0.020 +DKK plan-2 N21 0.020 +DKK plan-3 C1 0.020 +DKK plan-3 N2 0.020 +DKK plan-3 N3 0.020 +DKK plan-3 N4 0.020 +DKK plan-4 C11 0.020 +DKK plan-4 C9 0.020 +DKK plan-4 N8 0.020 +DKK plan-4 O10 0.020 +DKK plan-5 C1 0.020 +DKK plan-5 HN3 0.020 +DKK plan-5 HN3A 0.020 +DKK plan-5 N3 0.020 +DKK plan-6 C1 0.020 +DKK plan-6 HN4 0.020 +DKK plan-6 N4 0.020 +DKK plan-6 O5 0.020 +DKK plan-7 C7 0.020 +DKK plan-7 C9 0.020 +DKK plan-7 HN8 0.020 +DKK plan-7 N8 0.020 +DKK plan-8 C16 0.020 +DKK plan-8 C22 0.020 +DKK plan-8 HN21 0.020 +DKK plan-8 N21 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DKK ring-1 C30 YES +DKK ring-1 C31 YES +DKK ring-1 C26 YES +DKK ring-1 N27 YES +DKK ring-1 C28 YES +DKK ring-1 C29 YES +DKK ring-2 C12 YES +DKK ring-2 C13 YES +DKK ring-2 C14 YES +DKK ring-2 C15 YES +DKK ring-2 C16 YES +DKK ring-2 C17 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -DKK SMILES ACDLabs 10.04 FC(F)(c1ncccc1)CNc2ccc(C#N)c(c2F)CC(=O)NCCONC(=[N@H])N -DKK SMILES_CANONICAL CACTVS 3.341 NC(=N)NOCCNC(=O)Cc1c(F)c(NCC(F)(F)c2ccccn2)ccc1C#N -DKK SMILES CACTVS 3.341 NC(=N)NOCCNC(=O)Cc1c(F)c(NCC(F)(F)c2ccccn2)ccc1C#N -DKK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(\N)/NOCCNC(=O)Cc1c(ccc(c1F)NCC(c2ccccn2)(F)F)C#N" -DKK SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(N)NOCCNC(=O)Cc1c(ccc(c1F)NCC(c2ccccn2)(F)F)C#N" -DKK InChI InChI 1.03 InChI=1S/C19H20F3N7O2/c20-17-13(9-16(30)27-7-8-31-29-18(24)25)12(10-23)4-5-14(17)28-11-19(21,22)15-3-1-2-6-26-15/h1-6,28H,7-9,11H2,(H,27,30)(H4,24,25,29) -DKK InChIKey InChI 1.03 STHCHQXQLDMISY-UHFFFAOYSA-N +DKK SMILES ACDLabs 10.04 "FC(F)(c1ncccc1)CNc2ccc(C#N)c(c2F)CC(=O)NCCONC(=[N@H])N" +DKK SMILES_CANONICAL CACTVS 3.341 "NC(=N)NOCCNC(=O)Cc1c(F)c(NCC(F)(F)c2ccccn2)ccc1C#N" +DKK SMILES CACTVS 3.341 "NC(=N)NOCCNC(=O)Cc1c(F)c(NCC(F)(F)c2ccccn2)ccc1C#N" +DKK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(\N)/NOCCNC(=O)Cc1c(ccc(c1F)NCC(c2ccccn2)(F)F)C#N" +DKK SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(N)NOCCNC(=O)Cc1c(ccc(c1F)NCC(c2ccccn2)(F)F)C#N" +DKK InChI InChI 1.03 "InChI=1S/C19H20F3N7O2/c20-17-13(9-16(30)27-7-8-31-29-18(24)25)12(10-23)4-5-14(17)28-11-19(21,22)15-3-1-2-6-26-15/h1-6,28H,7-9,11H2,(H,27,30)(H4,24,25,29)" +DKK InChIKey InChI 1.03 STHCHQXQLDMISY-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DKK acedrg 243 "dictionary generator" -DKK acedrg_database 11 "data source" -DKK rdkit 2017.03.2 "Chemoinformatics tool" -DKK refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DKK acedrg 326 "dictionary generator" +DKK acedrg_database 12 "data source" +DKK rdkit 2023.03.3 "Chemoinformatics tool" +DKK servalcat 0.4.120 'optimization tool' diff --git a/d/DKW.cif b/d/DKW.cif index 3bbb92bb2..9c1b0d860 100644 --- a/d/DKW.cif +++ b/d/DKW.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,105 +7,149 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DKW DKW (2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)-~{N}-prop-2-ynyl-oxolane-2-carboxamide NON-POLYMER 37 23 . -# +DKW DKW "(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)-~{N}-prop-2-ynyl-oxolane-2-carboxamide" NON-POLYMER 37 23 . + data_comp_DKW -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DKW N3 N NRD6 0 -17.530 16.911 41.256 -DKW C4 C CR56 0 -16.265 16.724 40.833 -DKW C5 C CR56 0 -15.792 15.634 40.121 -DKW C6 C CR6 0 -16.719 14.616 39.805 -DKW C8 C CR15 0 -14.124 16.930 40.397 -DKW C2 C CR16 0 -18.315 15.892 40.903 -DKW N1 N NRD6 0 -18.002 14.780 40.220 -DKW CAK C CH1 0 -15.152 18.843 41.697 -DKW CAM C CH1 0 -13.816 20.767 41.495 -DKW CAN C CH1 0 -13.906 20.374 42.972 -DKW CAP C CH1 0 -14.242 18.873 42.923 -DKW CAR C C 0 -12.397 20.739 40.975 -DKW CAU C CH2 0 -10.569 21.985 39.900 -DKW CAV C CSP 0 -10.449 21.315 38.601 -DKW CAW C CSP 0 -10.362 20.801 37.545 -DKW N6 N NH2 0 -16.401 13.516 39.128 -DKW N7 N NRD5 0 -14.439 15.780 39.855 -DKW N9 N NR5 0 -15.182 17.555 41.009 -DKW NAT N NH1 0 -11.916 21.874 40.444 -DKW OAL O O2 0 -14.630 19.823 40.800 -DKW OAO O OH1 0 -14.916 21.126 43.621 -DKW OAQ O OH1 0 -14.900 18.399 44.079 -DKW OAS O O 0 -11.749 19.695 41.052 -DKW H1 H H 0 -13.255 17.292 40.374 -DKW H2 H H 0 -19.218 15.962 41.172 -DKW H3 H H 0 -16.071 19.097 41.971 -DKW H4 H H 0 -14.192 21.670 41.365 -DKW H5 H H 0 -13.035 20.518 43.417 -DKW H6 H H 0 -13.423 18.344 42.760 -DKW H7 H H 0 -10.339 22.941 39.796 -DKW H8 H H 0 -9.925 21.586 40.535 -DKW H9 H H 0 -10.253 20.392 36.692 -DKW H10 H H 0 -16.801 12.758 39.315 -DKW H11 H H 0 -15.793 13.555 38.497 -DKW H12 H H 0 -12.418 22.588 40.416 -DKW H13 H H 0 -14.737 21.167 44.449 -DKW H14 H H 0 -15.545 18.916 44.272 +DKW N3 N1 N N20 0 -17.396 16.819 41.594 +DKW C4 C1 C CR56 0 -16.125 16.562 41.238 +DKW C5 C2 C CR56 0 -15.666 15.409 40.629 +DKW C6 C3 C CR6 0 -16.608 14.401 40.351 +DKW C8 C4 C CR15 0 -13.969 16.665 40.869 +DKW C2 C5 C CR16 0 -18.196 15.805 41.283 +DKW N1 N2 N N20 0 -17.896 14.640 40.698 +DKW CAK C6 C CH1 0 -15.021 18.712 41.993 +DKW CAM C7 C CH1 0 -13.904 20.683 41.323 +DKW CAN C8 C CH1 0 -13.674 20.503 42.828 +DKW CAP C9 C CH1 0 -13.936 19.001 43.039 +DKW CAR C10 C C 0 -12.646 20.633 40.467 +DKW CAU C11 C CH2 0 -10.910 21.933 39.279 +DKW CAV C12 C CSP 0 -11.339 21.905 37.882 +DKW CAW C13 C CSP 0 -11.689 21.887 36.759 +DKW N6 N3 N NH2 0 -16.302 13.243 39.765 +DKW N7 N4 N N20 0 -14.299 15.485 40.405 +DKW N9 N5 N NH0 0 -15.022 17.369 41.401 +DKW NAT N6 N NH1 0 -12.042 21.808 40.195 +DKW OAL O1 O O2 0 -14.814 19.652 40.938 +DKW OAO O2 O OH1 0 -14.525 21.336 43.598 +DKW OAQ O3 O OH1 0 -14.425 18.680 44.326 +DKW OAS O4 O O 0 -12.250 19.544 40.041 +DKW H1 H1 H H 0 -13.087 16.996 40.854 +DKW H2 H2 H H 0 -19.107 15.923 41.508 +DKW H3 H3 H H 0 -15.930 18.895 42.409 +DKW H4 H4 H H 0 -14.361 21.541 41.160 +DKW H5 H5 H H 0 -12.732 20.710 43.040 +DKW H6 H6 H H 0 -13.119 18.482 42.843 +DKW H7 H7 H H 0 -10.445 22.779 39.454 +DKW H8 H8 H H 0 -10.277 21.200 39.436 +DKW H9 H9 H H 0 -11.973 21.872 35.850 +DKW H10 H10 H H 0 -16.929 12.644 39.611 +DKW H11 H11 H H 0 -15.469 13.076 39.530 +DKW H12 H12 H H 0 -12.315 22.561 40.581 +DKW H13 H13 H H 0 -14.304 21.318 44.410 +DKW H14 H14 H H 0 -13.807 18.726 44.895 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DKW N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +DKW C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +DKW C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +DKW C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +DKW C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +DKW C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +DKW N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +DKW CAK C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|O<2>,2|C<3>,2|N<2>,3|H<1>} +DKW CAM C[5](C[5]C[5]HO)(O[5]C[5])(CNO)(H){1|N<3>,1|O<2>,2|H<1>} +DKW CAN C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +DKW CAP C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|H<1>,3|C<3>} +DKW CAR C(C[5]C[5]O[5]H)(NCH)(O) +DKW CAU C(NCH)(CC)(H)2 +DKW CAV C(CHHN)(CH) +DKW CAW C(CC)(H) +DKW N6 N(C[6a]C[5a,6a]N[6a])(H)2 +DKW N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +DKW N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +DKW NAT N(CC[5]O)(CCHH)(H) +DKW OAL O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +DKW OAO O(C[5]C[5]2H)(H) +DKW OAQ O(C[5]C[5]2H)(H) +DKW OAS O(CC[5]N) +DKW H1 H(C[5a]N[5a]2) +DKW H2 H(C[6a]N[6a]2) +DKW H3 H(C[5]N[5a]C[5]O[5]) +DKW H4 H(C[5]C[5]O[5]C) +DKW H5 H(C[5]C[5]2O) +DKW H6 H(C[5]C[5]2O) +DKW H7 H(CCHN) +DKW H8 H(CCHN) +DKW H9 H(CC) +DKW H10 H(NC[6a]H) +DKW H11 H(NC[6a]H) +DKW H12 H(NCC) +DKW H13 H(OC[5]) +DKW H14 H(OC[5]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DKW CAV CAW TRIPLE n 1.178 0.0107 1.178 0.0107 -DKW CAU CAV SINGLE n 1.466 0.0100 1.466 0.0100 -DKW C6 N6 SINGLE n 1.330 0.0100 1.330 0.0100 -DKW C5 N7 SINGLE y 1.388 0.0100 1.388 0.0100 -DKW C8 N7 DOUBLE y 1.310 0.0100 1.310 0.0100 -DKW C5 C6 DOUBLE y 1.408 0.0100 1.408 0.0100 -DKW C6 N1 SINGLE y 1.354 0.0100 1.354 0.0100 -DKW CAR OAS DOUBLE n 1.231 0.0100 1.231 0.0100 -DKW C4 C5 SINGLE y 1.381 0.0100 1.381 0.0100 -DKW C8 N9 SINGLE y 1.372 0.0100 1.372 0.0100 -DKW CAU NAT SINGLE n 1.455 0.0100 1.455 0.0100 -DKW CAM OAL SINGLE n 1.425 0.0101 1.425 0.0101 -DKW CAK OAL SINGLE n 1.426 0.0147 1.426 0.0147 -DKW CAR NAT SINGLE n 1.337 0.0108 1.337 0.0108 -DKW CAM CAR SINGLE n 1.505 0.0144 1.505 0.0144 -DKW C2 N1 DOUBLE y 1.339 0.0100 1.339 0.0100 -DKW CAM CAN SINGLE n 1.526 0.0151 1.526 0.0151 -DKW C4 N9 SINGLE y 1.374 0.0101 1.374 0.0101 -DKW N3 C4 DOUBLE y 1.343 0.0100 1.343 0.0100 -DKW CAK N9 SINGLE n 1.459 0.0100 1.459 0.0100 -DKW N3 C2 SINGLE y 1.330 0.0100 1.330 0.0100 -DKW CAK CAP SINGLE n 1.527 0.0100 1.527 0.0100 -DKW CAN CAP SINGLE n 1.540 0.0100 1.540 0.0100 -DKW CAN OAO SINGLE n 1.416 0.0100 1.416 0.0100 -DKW CAP OAQ SINGLE n 1.411 0.0100 1.411 0.0100 -DKW C8 H1 SINGLE n 1.082 0.0130 0.942 0.0170 -DKW C2 H2 SINGLE n 1.082 0.0130 0.945 0.0200 -DKW CAK H3 SINGLE n 1.089 0.0100 0.993 0.0200 -DKW CAM H4 SINGLE n 1.089 0.0100 0.987 0.0200 -DKW CAN H5 SINGLE n 1.089 0.0100 0.988 0.0200 -DKW CAP H6 SINGLE n 1.089 0.0100 0.989 0.0200 -DKW CAU H7 SINGLE n 1.089 0.0100 0.989 0.0100 -DKW CAU H8 SINGLE n 1.089 0.0100 0.989 0.0100 -DKW CAW H9 SINGLE n 1.048 0.0100 0.950 0.0200 -DKW N6 H10 SINGLE n 1.016 0.0100 0.877 0.0200 -DKW N6 H11 SINGLE n 1.016 0.0100 0.877 0.0200 -DKW NAT H12 SINGLE n 1.016 0.0100 0.873 0.0200 -DKW OAO H13 SINGLE n 0.970 0.0120 0.849 0.0200 -DKW OAQ H14 SINGLE n 0.970 0.0120 0.849 0.0200 +DKW CAV CAW TRIPLE n 1.176 0.0105 1.176 0.0105 +DKW CAU CAV SINGLE n 1.462 0.0100 1.462 0.0100 +DKW C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +DKW C5 N7 SINGLE y 1.388 0.0100 1.388 0.0100 +DKW C8 N7 DOUBLE y 1.311 0.0100 1.311 0.0100 +DKW C5 C6 DOUBLE y 1.407 0.0100 1.407 0.0100 +DKW C6 N1 SINGLE y 1.355 0.0106 1.355 0.0106 +DKW CAR OAS DOUBLE n 1.233 0.0100 1.233 0.0100 +DKW C4 C5 SINGLE y 1.382 0.0100 1.382 0.0100 +DKW C8 N9 SINGLE y 1.371 0.0100 1.371 0.0100 +DKW CAU NAT SINGLE n 1.459 0.0100 1.459 0.0100 +DKW CAM OAL SINGLE n 1.427 0.0116 1.427 0.0116 +DKW CAK OAL SINGLE n 1.429 0.0130 1.429 0.0130 +DKW CAR NAT SINGLE n 1.341 0.0101 1.341 0.0101 +DKW CAM CAR SINGLE n 1.517 0.0100 1.517 0.0100 +DKW C2 N1 DOUBLE y 1.338 0.0100 1.338 0.0100 +DKW CAM CAN SINGLE n 1.528 0.0115 1.528 0.0115 +DKW C4 N9 SINGLE y 1.374 0.0101 1.374 0.0101 +DKW N3 C4 DOUBLE y 1.344 0.0100 1.344 0.0100 +DKW CAK N9 SINGLE n 1.462 0.0102 1.462 0.0102 +DKW N3 C2 SINGLE y 1.329 0.0100 1.329 0.0100 +DKW CAK CAP SINGLE n 1.530 0.0107 1.530 0.0107 +DKW CAN CAP SINGLE n 1.531 0.0116 1.531 0.0116 +DKW CAN OAO SINGLE n 1.416 0.0100 1.416 0.0100 +DKW CAP OAQ SINGLE n 1.412 0.0100 1.412 0.0100 +DKW C8 H1 SINGLE n 1.085 0.0150 0.942 0.0168 +DKW C2 H2 SINGLE n 1.085 0.0150 0.946 0.0200 +DKW CAK H3 SINGLE n 1.092 0.0100 1.016 0.0200 +DKW CAM H4 SINGLE n 1.092 0.0100 0.986 0.0101 +DKW CAN H5 SINGLE n 1.092 0.0100 0.987 0.0200 +DKW CAP H6 SINGLE n 1.092 0.0100 0.987 0.0200 +DKW CAU H7 SINGLE n 1.092 0.0100 0.981 0.0140 +DKW CAU H8 SINGLE n 1.092 0.0100 0.981 0.0140 +DKW CAW H9 SINGLE n 1.044 0.0220 0.953 0.0200 +DKW N6 H10 SINGLE n 1.013 0.0120 0.880 0.0200 +DKW N6 H11 SINGLE n 1.013 0.0120 0.880 0.0200 +DKW NAT H12 SINGLE n 1.013 0.0120 0.886 0.0200 +DKW OAO H13 SINGLE n 0.972 0.0180 0.839 0.0200 +DKW OAQ H14 SINGLE n 0.972 0.0180 0.839 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -114,71 +157,72 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DKW C4 N3 C2 110.982 1.50 -DKW C5 C4 N9 105.616 1.50 -DKW C5 C4 N3 126.489 1.50 -DKW N9 C4 N3 127.895 1.50 -DKW N7 C5 C6 132.250 1.50 -DKW N7 C5 C4 110.483 1.50 -DKW C6 C5 C4 117.267 1.50 -DKW N6 C6 C5 123.792 1.50 -DKW N6 C6 N1 118.799 1.50 -DKW C5 C6 N1 117.409 1.50 -DKW N7 C8 N9 113.469 1.50 -DKW N7 C8 H1 123.326 1.50 -DKW N9 C8 H1 123.206 1.50 -DKW N1 C2 N3 129.332 1.50 -DKW N1 C2 H2 115.313 1.50 -DKW N3 C2 H2 115.355 1.50 -DKW C6 N1 C2 118.521 1.50 -DKW OAL CAK N9 108.477 1.50 -DKW OAL CAK CAP 106.047 1.50 -DKW OAL CAK H3 109.807 1.50 -DKW N9 CAK CAP 113.824 1.50 -DKW N9 CAK H3 109.561 1.50 -DKW CAP CAK H3 109.015 1.50 -DKW OAL CAM CAR 111.607 1.60 -DKW OAL CAM CAN 105.220 1.50 -DKW OAL CAM H4 110.296 2.27 -DKW CAR CAM CAN 112.424 2.46 -DKW CAR CAM H4 109.047 1.50 -DKW CAN CAM H4 110.407 1.50 -DKW CAM CAN CAP 104.443 2.26 -DKW CAM CAN OAO 110.722 2.96 -DKW CAM CAN H5 109.969 1.50 -DKW CAP CAN OAO 111.581 2.83 -DKW CAP CAN H5 110.504 1.75 -DKW OAO CAN H5 110.380 1.67 -DKW CAK CAP CAN 101.239 1.50 -DKW CAK CAP OAQ 111.715 2.69 -DKW CAK CAP H6 110.636 1.70 -DKW CAN CAP OAQ 112.782 2.45 -DKW CAN CAP H6 110.596 1.51 -DKW OAQ CAP H6 110.448 1.97 -DKW OAS CAR NAT 123.608 1.50 -DKW OAS CAR CAM 120.047 1.50 -DKW NAT CAR CAM 116.345 1.65 -DKW CAV CAU NAT 111.812 1.50 -DKW CAV CAU H7 109.381 1.50 -DKW CAV CAU H8 109.381 1.50 -DKW NAT CAU H7 109.284 1.50 -DKW NAT CAU H8 109.284 1.50 -DKW H7 CAU H8 107.977 1.50 -DKW CAW CAV CAU 178.786 1.50 -DKW CAV CAW H9 179.517 1.50 -DKW C6 N6 H10 119.723 1.50 -DKW C6 N6 H11 119.723 1.50 -DKW H10 N6 H11 120.554 1.88 -DKW C5 N7 C8 104.739 1.50 -DKW C8 N9 C4 105.693 1.50 -DKW C8 N9 CAK 126.848 1.91 -DKW C4 N9 CAK 127.459 1.80 -DKW CAU NAT CAR 122.227 2.35 -DKW CAU NAT H12 118.047 1.50 -DKW CAR NAT H12 119.725 2.56 -DKW CAM OAL CAK 108.166 2.62 -DKW CAN OAO H13 108.744 3.00 -DKW CAP OAQ H14 109.103 2.13 +DKW C4 N3 C2 111.101 1.50 +DKW C5 C4 N9 105.797 1.50 +DKW C5 C4 N3 126.355 1.50 +DKW N9 C4 N3 127.848 1.50 +DKW N7 C5 C6 131.998 1.50 +DKW N7 C5 C4 110.646 1.50 +DKW C6 C5 C4 117.356 1.50 +DKW N6 C6 C5 123.773 1.50 +DKW N6 C6 N1 118.852 1.50 +DKW C5 C6 N1 117.375 1.50 +DKW N7 C8 N9 113.692 1.50 +DKW N7 C8 H1 123.359 1.50 +DKW N9 C8 H1 122.949 1.50 +DKW N1 C2 N3 129.210 1.50 +DKW N1 C2 H2 115.363 1.50 +DKW N3 C2 H2 115.427 1.50 +DKW C6 N1 C2 118.603 1.50 +DKW OAL CAK N9 108.577 1.50 +DKW OAL CAK CAP 106.114 1.65 +DKW OAL CAK H3 109.833 2.53 +DKW N9 CAK CAP 113.380 2.77 +DKW N9 CAK H3 109.411 1.50 +DKW CAP CAK H3 109.222 1.50 +DKW OAL CAM CAR 111.468 3.00 +DKW OAL CAM CAN 104.823 1.87 +DKW OAL CAM H4 109.683 3.00 +DKW CAR CAM CAN 113.799 3.00 +DKW CAR CAM H4 109.188 1.65 +DKW CAN CAM H4 110.469 1.82 +DKW CAM CAN CAP 100.690 2.14 +DKW CAM CAN OAO 113.309 2.24 +DKW CAM CAN H5 110.043 3.00 +DKW CAP CAN OAO 111.671 3.00 +DKW CAP CAN H5 110.454 1.85 +DKW OAO CAN H5 110.541 2.08 +DKW CAK CAP CAN 101.406 1.50 +DKW CAK CAP OAQ 110.814 3.00 +DKW CAK CAP H6 110.342 1.91 +DKW CAN CAP OAQ 112.677 3.00 +DKW CAN CAP H6 110.788 1.91 +DKW OAQ CAP H6 110.904 1.50 +DKW OAS CAR NAT 123.130 1.94 +DKW OAS CAR CAM 120.313 1.58 +DKW NAT CAR CAM 116.557 3.00 +DKW CAV CAU NAT 111.862 1.50 +DKW CAV CAU H7 109.087 1.50 +DKW CAV CAU H8 109.087 1.50 +DKW NAT CAU H7 109.348 1.50 +DKW NAT CAU H8 109.348 1.50 +DKW H7 CAU H8 108.247 1.97 +DKW CAW CAV CAU 180.000 3.00 +DKW CAV CAW H9 180.000 3.00 +DKW C6 N6 H10 119.818 3.00 +DKW C6 N6 H11 119.818 3.00 +DKW H10 N6 H11 120.363 3.00 +DKW C5 N7 C8 103.906 1.50 +DKW C8 N9 C4 105.958 1.50 +DKW C8 N9 CAK 127.072 3.00 +DKW C4 N9 CAK 126.969 2.94 +DKW CAU NAT CAR 121.919 1.50 +DKW CAU NAT H12 118.709 3.00 +DKW CAR NAT H12 119.371 3.00 +DKW CAM OAL CAK 110.739 1.50 +DKW CAN OAO H13 109.389 3.00 +DKW CAP OAQ H14 109.217 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -189,30 +233,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DKW const_sp2_sp2_1 C5 C4 N3 C2 0.000 5.0 2 -DKW const_27 N1 C2 N3 C4 0.000 10.0 2 -DKW sp3_sp3_40 CAK CAP OAQ H14 180.000 10.0 3 -DKW sp2_sp2_7 OAS CAR NAT CAU 0.000 5.0 2 -DKW sp3_sp3_25 CAW CAV CAU NAT 180.000 10.0 3 -DKW sp2_sp3_2 CAR NAT CAU CAV 120.000 10.0 6 -DKW other_tor_1 CAU CAV CAW H9 180.000 10.0 1 -DKW const_23 C5 C4 N9 C8 0.000 10.0 2 -DKW const_sp2_sp2_3 N9 C4 C5 N7 0.000 5.0 2 -DKW const_16 C6 C5 N7 C8 180.000 10.0 2 -DKW const_10 N7 C5 C6 N6 0.000 10.0 2 -DKW sp2_sp2_1 C5 C6 N6 H10 180.000 5.0 2 -DKW const_12 N6 C6 N1 C2 180.000 10.0 2 -DKW const_17 N9 C8 N7 C5 0.000 10.0 2 -DKW const_19 N7 C8 N9 C4 0.000 10.0 2 -DKW const_13 N3 C2 N1 C6 0.000 10.0 2 -DKW sp3_sp3_29 OAL CAK CAP OAQ -60.000 10.0 3 -DKW sp2_sp3_13 C8 N9 CAK OAL 150.000 10.0 6 -DKW sp3_sp3_2 N9 CAK OAL CAM -60.000 10.0 3 -DKW sp2_sp3_7 OAS CAR CAM OAL 0.000 10.0 6 -DKW sp3_sp3_5 CAR CAM OAL CAK 180.000 10.0 3 -DKW sp3_sp3_11 CAR CAM CAN OAO 60.000 10.0 3 -DKW sp3_sp3_20 OAO CAN CAP OAQ -60.000 10.0 3 -DKW sp3_sp3_37 CAM CAN OAO H13 180.000 10.0 3 +DKW const_0 C5 C4 N3 C2 0.000 0.0 1 +DKW const_1 N1 C2 N3 C4 0.000 0.0 1 +DKW sp3_sp3_1 CAK CAP OAQ H14 180.000 10.0 3 +DKW sp2_sp2_1 OAS CAR NAT CAU 0.000 5.0 2 +DKW sp2_sp3_1 CAR NAT CAU CAV 120.000 20.0 6 +DKW const_2 C5 C4 N9 C8 0.000 0.0 1 +DKW const_3 N9 C4 C5 N7 0.000 0.0 1 +DKW const_4 C6 C5 N7 C8 180.000 0.0 1 +DKW const_5 N7 C5 C6 N6 0.000 0.0 1 +DKW sp2_sp2_2 C5 C6 N6 H10 180.000 5.0 2 +DKW const_6 N6 C6 N1 C2 180.000 0.0 1 +DKW const_7 N9 C8 N7 C5 0.000 0.0 1 +DKW const_8 N7 C8 N9 C4 0.000 0.0 1 +DKW const_9 N3 C2 N1 C6 0.000 0.0 1 +DKW sp3_sp3_2 OAL CAK CAP OAQ -60.000 10.0 3 +DKW sp2_sp3_2 C8 N9 CAK OAL 150.000 20.0 6 +DKW sp3_sp3_3 N9 CAK OAL CAM -60.000 10.0 3 +DKW sp2_sp3_3 OAS CAR CAM OAL 0.000 20.0 6 +DKW sp3_sp3_4 CAR CAM OAL CAK 180.000 10.0 3 +DKW sp3_sp3_5 CAR CAM CAN OAO 60.000 10.0 3 +DKW sp3_sp3_6 OAO CAN CAP OAQ -60.000 10.0 3 +DKW sp3_sp3_7 CAM CAN OAO H13 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -221,58 +264,89 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -DKW chir_1 CAK OAL N9 CAP negative -DKW chir_2 CAM OAL CAR CAN positive -DKW chir_3 CAN OAO CAM CAP positive -DKW chir_4 CAP OAQ CAK CAN negative +DKW chir_1 CAK OAL N9 CAP negative +DKW chir_2 CAM OAL CAR CAN positive +DKW chir_3 CAN OAO CAM CAP positive +DKW chir_4 CAP OAQ CAK CAN negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DKW plan-1 C2 0.020 -DKW plan-1 C4 0.020 -DKW plan-1 C5 0.020 -DKW plan-1 C6 0.020 -DKW plan-1 C8 0.020 -DKW plan-1 CAK 0.020 -DKW plan-1 H1 0.020 -DKW plan-1 H2 0.020 -DKW plan-1 N1 0.020 -DKW plan-1 N3 0.020 -DKW plan-1 N6 0.020 -DKW plan-1 N7 0.020 -DKW plan-1 N9 0.020 -DKW plan-2 CAM 0.020 -DKW plan-2 CAR 0.020 -DKW plan-2 NAT 0.020 -DKW plan-2 OAS 0.020 -DKW plan-3 C6 0.020 -DKW plan-3 H10 0.020 -DKW plan-3 H11 0.020 -DKW plan-3 N6 0.020 -DKW plan-4 CAR 0.020 -DKW plan-4 CAU 0.020 -DKW plan-4 H12 0.020 -DKW plan-4 NAT 0.020 +DKW plan-1 C2 0.020 +DKW plan-1 C4 0.020 +DKW plan-1 C5 0.020 +DKW plan-1 C6 0.020 +DKW plan-1 H2 0.020 +DKW plan-1 N1 0.020 +DKW plan-1 N3 0.020 +DKW plan-1 N6 0.020 +DKW plan-1 N7 0.020 +DKW plan-1 N9 0.020 +DKW plan-2 C4 0.020 +DKW plan-2 C5 0.020 +DKW plan-2 C6 0.020 +DKW plan-2 C8 0.020 +DKW plan-2 CAK 0.020 +DKW plan-2 H1 0.020 +DKW plan-2 N3 0.020 +DKW plan-2 N7 0.020 +DKW plan-2 N9 0.020 +DKW plan-3 CAM 0.020 +DKW plan-3 CAR 0.020 +DKW plan-3 NAT 0.020 +DKW plan-3 OAS 0.020 +DKW plan-4 C6 0.020 +DKW plan-4 H10 0.020 +DKW plan-4 H11 0.020 +DKW plan-4 N6 0.020 +DKW plan-5 CAR 0.020 +DKW plan-5 CAU 0.020 +DKW plan-5 H12 0.020 +DKW plan-5 NAT 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DKW ring-1 N3 YES +DKW ring-1 C4 YES +DKW ring-1 C5 YES +DKW ring-1 C6 YES +DKW ring-1 C2 YES +DKW ring-1 N1 YES +DKW ring-2 CAK NO +DKW ring-2 CAM NO +DKW ring-2 CAN NO +DKW ring-2 CAP NO +DKW ring-2 OAL NO +DKW ring-3 C4 YES +DKW ring-3 C5 YES +DKW ring-3 C8 YES +DKW ring-3 N7 YES +DKW ring-3 N9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -DKW InChI InChI 1.03 InChI=1S/C13H14N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h1,4-5,7-9,13,20-21H,3H2,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/m0/s1 -DKW InChIKey InChI 1.03 YDTVWSYKLQAQHX-QRIDJOKKSA-N -DKW SMILES_CANONICAL CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC#C -DKW SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH]([CH](O)[CH]3O)C(=O)NCC#C -DKW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C#CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O -DKW SMILES "OpenEye OEToolkits" 2.0.6 C#CCNC(=O)C1C(C(C(O1)n2cnc3c2ncnc3N)O)O +DKW InChI InChI 1.03 "InChI=1S/C13H14N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h1,4-5,7-9,13,20-21H,3H2,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/m0/s1" +DKW InChIKey InChI 1.03 YDTVWSYKLQAQHX-QRIDJOKKSA-N +DKW SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC#C" +DKW SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH]([CH](O)[CH]3O)C(=O)NCC#C" +DKW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C#CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O" +DKW SMILES "OpenEye OEToolkits" 2.0.6 "C#CCNC(=O)C1C(C(C(O1)n2cnc3c2ncnc3N)O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DKW acedrg 243 "dictionary generator" -DKW acedrg_database 11 "data source" -DKW rdkit 2017.03.2 "Chemoinformatics tool" -DKW refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DKW acedrg 326 "dictionary generator" +DKW acedrg_database 12 "data source" +DKW rdkit 2023.03.3 "Chemoinformatics tool" +DKW servalcat 0.4.120 'optimization tool' diff --git a/d/DLN.cif b/d/DLN.cif index 57da9c108..1723b5fce 100644 --- a/d/DLN.cif +++ b/d/DLN.cif @@ -7,105 +7,148 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DLN DLN 3-{[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl}phenol NON-POLYMER 37 22 . +DLN DLN "3-{[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl}phenol" NON-POLYMER 37 22 . data_comp_DLN loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DLN C20 C CH3 0 6.086 -2.375 -22.521 -DLN C19 C CH1 0 5.416 -1.748 -23.736 -DLN C21 C CH3 0 5.173 -2.729 -24.875 -DLN N7 N NR5 0 6.168 -0.575 -24.222 -DLN N8 N NRD5 0 7.491 -0.368 -23.949 -DLN C3 C CR56 0 5.685 0.421 -24.990 -DLN N2 N NRD6 0 4.431 0.572 -25.471 -DLN C1 C CR16 0 4.286 1.680 -26.199 -DLN N6 N NRD6 0 5.200 2.618 -26.495 -DLN C5 C CR6 0 6.453 2.462 -26.013 -DLN N10 N NH2 0 7.361 3.401 -26.312 -DLN C4 C CR56 0 6.752 1.325 -25.218 -DLN C11 C CSP 0 10.274 1.754 -24.322 -DLN C12 C CR6 0 11.584 2.343 -24.214 -DLN C13 C CR16 0 12.579 1.721 -23.451 -DLN C17 C CR16 0 11.875 3.541 -24.872 -DLN C16 C CR16 0 13.140 4.104 -24.766 -DLN C15 C CR16 0 14.124 3.489 -24.010 -DLN C14 C CR6 0 13.846 2.296 -23.351 -DLN O18 O OH1 0 14.820 1.684 -22.601 -DLN CAI C CR5 0 7.850 0.781 -24.545 -DLN CAM C CSP 0 9.176 1.306 -24.457 -DLN H201 H H 0 6.300 -1.682 -21.872 -DLN H202 H H 0 6.903 -2.826 -22.797 -DLN H203 H H 0 5.481 -3.021 -22.116 -DLN H19 H H 0 4.530 -1.414 -23.442 -DLN H211 H H 0 5.707 -2.475 -25.648 -DLN H212 H H 0 4.230 -2.715 -25.115 -DLN H213 H H 0 5.420 -3.627 -24.592 -DLN H1 H H 0 3.423 1.825 -26.555 -DLN H101 H H 0 7.992 3.595 -25.735 -DLN H102 H H 0 7.319 3.818 -27.083 -DLN H13 H H 0 12.395 0.915 -23.004 -DLN H17 H H 0 11.214 3.967 -25.388 -DLN H16 H H 0 13.332 4.913 -25.211 -DLN H15 H H 0 14.980 3.877 -23.942 -DLN H18 H H 0 15.646 1.742 -22.837 +DLN C20 C20 C CH3 0 5.662 -2.108 -22.280 +DLN C19 C19 C CH1 0 5.381 -1.766 -23.737 +DLN C21 C21 C CH3 0 5.705 -2.893 -24.708 +DLN N7 N7 N NH0 0 6.106 -0.537 -24.129 +DLN N8 N8 N N20 0 7.466 -0.418 -24.016 +DLN C3 C3 C CR56 0 5.577 0.598 -24.640 +DLN N2 N2 N N20 0 4.274 0.853 -24.897 +DLN C1 C1 C CR16 0 4.091 2.070 -25.397 +DLN N6 N6 N N20 0 4.992 3.024 -25.664 +DLN C5 C5 C CR6 0 6.289 2.763 -25.404 +DLN N10 N10 N NH2 0 7.186 3.723 -25.674 +DLN C4 C4 C CR56 0 6.639 1.499 -24.866 +DLN C11 C11 C CSP 0 10.255 1.704 -24.509 +DLN C12 C12 C CR6 0 11.604 2.192 -24.535 +DLN C13 C13 C CR16 0 12.639 1.430 -23.989 +DLN C17 C17 C CR16 0 11.894 3.428 -25.103 +DLN C16 C16 C CR16 0 13.197 3.892 -25.125 +DLN C15 C15 C CR16 0 14.221 3.139 -24.585 +DLN C14 C14 C CR6 0 13.942 1.902 -24.015 +DLN O18 O18 O OH1 0 14.906 1.112 -23.466 +DLN CAI CAI C CR5 0 7.791 0.817 -24.459 +DLN CAM CAM C CSP 0 9.126 1.297 -24.487 +DLN H201 H201 H H 0 6.604 -2.326 -22.169 +DLN H202 H202 H H 0 5.120 -2.869 -22.011 +DLN H203 H203 H H 0 5.442 -1.344 -21.721 +DLN H19 H19 H H 0 4.406 -1.586 -23.812 +DLN H211 H211 H H 0 5.502 -2.606 -25.615 +DLN H212 H212 H H 0 5.170 -3.676 -24.492 +DLN H213 H213 H H 0 6.649 -3.118 -24.647 +DLN H1 H1 H H 0 3.194 2.296 -25.594 +DLN H101 H101 H H 0 6.920 4.494 -26.010 +DLN H102 H102 H H 0 8.040 3.598 -25.521 +DLN H13 H13 H H 0 12.452 0.590 -23.601 +DLN H17 H17 H H 0 11.202 3.950 -25.475 +DLN H16 H16 H H 0 13.390 4.729 -25.510 +DLN H15 H15 H H 0 15.109 3.462 -24.603 +DLN H18 H18 H H 0 15.695 1.453 -23.509 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DLN C20 C(CN[5a]CH)(H)3 +DLN C19 C(N[5a]C[5a,6a]N[5a])(CH3)2(H) +DLN C21 C(CN[5a]CH)(H)3 +DLN N7 N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(CCCH){1|C<2>,2|C<3>} +DLN N8 N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C){1|C<3>,1|N<2>} +DLN C3 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a]C)(N[6a]C[6a]){1|C<2>,1|H<1>,1|N<2>,1|N<3>} +DLN N2 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +DLN C1 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +DLN N6 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){2|C<3>} +DLN C5 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NHH){1|C<2>,1|H<1>,1|N<3>,2|N<2>} +DLN N10 N(C[6a]C[5a,6a]N[6a])(H)2 +DLN C4 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]N[6a]N){1|C<3>,1|C<4>} +DLN C11 C(C[6a]C[6a]2)(CC[5a]) +DLN C12 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|H<1>,1|O<2>} +DLN C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +DLN C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +DLN C16 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|O<2>} +DLN C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +DLN C14 C[6a](C[6a]C[6a]H)2(OH){1|C<2>,1|C<3>,1|H<1>} +DLN O18 O(C[6a]C[6a]2)(H) +DLN CAI C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC){1|C<4>,1|N<3>,2|N<2>} +DLN CAM C(C[5a]C[5a,6a]N[5a])(CC[6a]) +DLN H201 H(CCHH) +DLN H202 H(CCHH) +DLN H203 H(CCHH) +DLN H19 H(CN[5a]CC) +DLN H211 H(CCHH) +DLN H212 H(CCHH) +DLN H213 H(CCHH) +DLN H1 H(C[6a]N[6a]2) +DLN H101 H(NC[6a]H) +DLN H102 H(NC[6a]H) +DLN H13 H(C[6a]C[6a]2) +DLN H17 H(C[6a]C[6a]2) +DLN H16 H(C[6a]C[6a]2) +DLN H15 H(C[6a]C[6a]2) +DLN H18 H(OC[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DLN C20 C19 SINGLE n 1.513 0.0200 1.513 0.0200 -DLN C19 C21 SINGLE n 1.513 0.0200 1.513 0.0200 -DLN C19 N7 SINGLE n 1.472 0.0100 1.472 0.0100 -DLN N7 N8 SINGLE y 1.360 0.0120 1.360 0.0120 -DLN N7 C3 SINGLE y 1.348 0.0100 1.348 0.0100 -DLN N8 CAI DOUBLE y 1.333 0.0200 1.333 0.0200 -DLN C3 N2 DOUBLE y 1.346 0.0133 1.346 0.0133 -DLN C3 C4 SINGLE y 1.417 0.0153 1.417 0.0153 -DLN N2 C1 SINGLE y 1.330 0.0100 1.330 0.0100 -DLN C1 N6 DOUBLE y 1.339 0.0100 1.339 0.0100 -DLN N6 C5 SINGLE y 1.347 0.0100 1.347 0.0100 -DLN C5 N10 SINGLE n 1.339 0.0100 1.339 0.0100 -DLN C5 C4 DOUBLE y 1.415 0.0101 1.415 0.0101 -DLN C4 CAI SINGLE y 1.401 0.0200 1.401 0.0200 -DLN C11 C12 SINGLE n 1.440 0.0103 1.440 0.0103 -DLN C11 CAM TRIPLE n 1.193 0.0123 1.193 0.0123 -DLN C12 C13 DOUBLE y 1.397 0.0100 1.397 0.0100 -DLN C12 C17 SINGLE y 1.394 0.0102 1.394 0.0102 -DLN C13 C14 SINGLE y 1.391 0.0100 1.391 0.0100 -DLN C17 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 -DLN C16 C15 SINGLE y 1.381 0.0100 1.381 0.0100 -DLN C15 C14 DOUBLE y 1.387 0.0103 1.387 0.0103 -DLN C14 O18 SINGLE n 1.374 0.0155 1.374 0.0155 -DLN CAI CAM SINGLE n 1.428 0.0101 1.428 0.0101 -DLN C20 H201 SINGLE n 1.089 0.0100 0.973 0.0146 -DLN C20 H202 SINGLE n 1.089 0.0100 0.973 0.0146 -DLN C20 H203 SINGLE n 1.089 0.0100 0.973 0.0146 -DLN C19 H19 SINGLE n 1.089 0.0100 0.992 0.0151 -DLN C21 H211 SINGLE n 1.089 0.0100 0.973 0.0146 -DLN C21 H212 SINGLE n 1.089 0.0100 0.973 0.0146 -DLN C21 H213 SINGLE n 1.089 0.0100 0.973 0.0146 -DLN C1 H1 SINGLE n 1.082 0.0130 0.945 0.0200 -DLN N10 H101 SINGLE n 1.016 0.0100 0.877 0.0200 -DLN N10 H102 SINGLE n 1.016 0.0100 0.877 0.0200 -DLN C13 H13 SINGLE n 1.082 0.0130 0.940 0.0117 -DLN C17 H17 SINGLE n 1.082 0.0130 0.941 0.0168 -DLN C16 H16 SINGLE n 1.082 0.0130 0.943 0.0103 -DLN C15 H15 SINGLE n 1.082 0.0130 0.942 0.0163 -DLN O18 H18 SINGLE n 0.966 0.0059 0.861 0.0200 +DLN C20 C19 SINGLE n 1.515 0.0130 1.515 0.0130 +DLN C19 C21 SINGLE n 1.515 0.0130 1.515 0.0130 +DLN C19 N7 SINGLE n 1.474 0.0100 1.474 0.0100 +DLN N7 N8 SINGLE y 1.362 0.0147 1.362 0.0147 +DLN N7 C3 SINGLE y 1.350 0.0100 1.350 0.0100 +DLN N8 CAI DOUBLE y 1.352 0.0200 1.352 0.0200 +DLN C3 N2 DOUBLE y 1.351 0.0117 1.351 0.0117 +DLN C3 C4 SINGLE y 1.410 0.0129 1.410 0.0129 +DLN N2 C1 SINGLE y 1.329 0.0100 1.329 0.0100 +DLN C1 N6 DOUBLE y 1.339 0.0100 1.339 0.0100 +DLN N6 C5 SINGLE y 1.348 0.0100 1.348 0.0100 +DLN C5 N10 SINGLE n 1.339 0.0104 1.339 0.0104 +DLN C5 C4 DOUBLE y 1.416 0.0115 1.416 0.0115 +DLN C4 CAI SINGLE y 1.399 0.0100 1.399 0.0100 +DLN C11 C12 SINGLE n 1.435 0.0100 1.435 0.0100 +DLN C11 CAM TRIPLE n 1.200 0.0100 1.200 0.0100 +DLN C12 C13 DOUBLE y 1.396 0.0145 1.396 0.0145 +DLN C12 C17 SINGLE y 1.393 0.0177 1.393 0.0177 +DLN C13 C14 SINGLE y 1.385 0.0100 1.385 0.0100 +DLN C17 C16 DOUBLE y 1.385 0.0116 1.385 0.0116 +DLN C16 C15 SINGLE y 1.381 0.0100 1.381 0.0100 +DLN C15 C14 DOUBLE y 1.388 0.0100 1.388 0.0100 +DLN C14 O18 SINGLE n 1.359 0.0100 1.359 0.0100 +DLN CAI CAM SINGLE n 1.419 0.0100 1.419 0.0100 +DLN C20 H201 SINGLE n 1.092 0.0100 0.972 0.0148 +DLN C20 H202 SINGLE n 1.092 0.0100 0.972 0.0148 +DLN C20 H203 SINGLE n 1.092 0.0100 0.972 0.0148 +DLN C19 H19 SINGLE n 1.092 0.0100 0.994 0.0117 +DLN C21 H211 SINGLE n 1.092 0.0100 0.972 0.0148 +DLN C21 H212 SINGLE n 1.092 0.0100 0.972 0.0148 +DLN C21 H213 SINGLE n 1.092 0.0100 0.972 0.0148 +DLN C1 H1 SINGLE n 1.085 0.0150 0.946 0.0200 +DLN N10 H101 SINGLE n 1.013 0.0120 0.880 0.0200 +DLN N10 H102 SINGLE n 1.013 0.0120 0.880 0.0200 +DLN C13 H13 SINGLE n 1.085 0.0150 0.944 0.0200 +DLN C17 H17 SINGLE n 1.085 0.0150 0.943 0.0163 +DLN C16 H16 SINGLE n 1.085 0.0150 0.941 0.0161 +DLN C15 H15 SINGLE n 1.085 0.0150 0.945 0.0200 +DLN O18 H18 SINGLE n 0.966 0.0059 0.858 0.0200 loop_ _chem_comp_angle.comp_id @@ -114,69 +157,69 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DLN C19 C20 H201 109.462 1.50 -DLN C19 C20 H202 109.462 1.50 -DLN C19 C20 H203 109.462 1.50 -DLN H201 C20 H202 109.476 1.50 -DLN H201 C20 H203 109.476 1.50 -DLN H202 C20 H203 109.476 1.50 -DLN C20 C19 C21 113.078 1.98 -DLN C20 C19 N7 109.890 1.50 -DLN C20 C19 H19 107.549 2.01 -DLN C21 C19 N7 109.890 1.50 -DLN C21 C19 H19 107.549 2.01 -DLN N7 C19 H19 106.812 1.92 -DLN C19 C21 H211 109.462 1.50 -DLN C19 C21 H212 109.462 1.50 -DLN C19 C21 H213 109.462 1.50 -DLN H211 C21 H212 109.476 1.50 -DLN H211 C21 H213 109.476 1.50 -DLN H212 C21 H213 109.476 1.50 -DLN C19 N7 N8 121.846 1.68 -DLN C19 N7 C3 127.770 2.13 -DLN N8 N7 C3 110.384 1.50 -DLN N7 N8 CAI 106.055 1.50 -DLN N7 C3 N2 127.729 1.50 -DLN N7 C3 C4 107.536 1.50 -DLN N2 C3 C4 124.736 1.50 -DLN C3 N2 C1 112.952 1.50 -DLN N2 C1 N6 129.071 1.50 -DLN N2 C1 H1 115.486 1.50 -DLN N6 C1 H1 115.443 1.50 -DLN C1 N6 C5 117.843 1.50 -DLN N6 C5 N10 118.008 1.50 -DLN N6 C5 C4 118.977 1.50 -DLN N10 C5 C4 123.015 1.50 -DLN C5 N10 H101 119.737 1.50 -DLN C5 N10 H102 119.737 1.50 -DLN H101 N10 H102 120.527 1.88 -DLN C3 C4 C5 116.421 1.50 -DLN C3 C4 CAI 106.470 1.50 -DLN C5 C4 CAI 137.109 2.28 -DLN C12 C11 CAM 176.888 1.50 -DLN C11 C12 C13 120.359 1.50 -DLN C11 C12 C17 120.159 1.50 -DLN C13 C12 C17 119.482 1.50 -DLN C12 C13 C14 120.048 1.50 -DLN C12 C13 H13 120.061 1.50 -DLN C14 C13 H13 119.891 1.50 -DLN C12 C17 C16 120.287 1.50 -DLN C12 C17 H17 119.885 1.50 -DLN C16 C17 H17 119.828 1.50 -DLN C17 C16 C15 120.552 1.50 -DLN C17 C16 H16 119.863 1.50 -DLN C15 C16 H16 119.585 1.50 -DLN C16 C15 C14 119.643 1.50 -DLN C16 C15 H15 120.276 1.50 -DLN C14 C15 H15 120.081 1.50 -DLN C13 C14 C15 119.987 1.50 -DLN C13 C14 O18 120.006 3.00 -DLN C15 C14 O18 120.006 3.00 -DLN C14 O18 H18 120.000 3.00 -DLN N8 CAI C4 109.555 1.50 -DLN N8 CAI CAM 122.480 1.64 -DLN C4 CAI CAM 127.965 1.71 -DLN C11 CAM CAI 177.268 1.79 +DLN C19 C20 H201 109.519 1.50 +DLN C19 C20 H202 109.519 1.50 +DLN C19 C20 H203 109.519 1.50 +DLN H201 C20 H202 109.419 1.50 +DLN H201 C20 H203 109.419 1.50 +DLN H202 C20 H203 109.419 1.50 +DLN C20 C19 C21 112.584 1.70 +DLN C20 C19 N7 109.767 1.50 +DLN C20 C19 H19 107.584 1.50 +DLN C21 C19 N7 109.767 1.50 +DLN C21 C19 H19 107.584 1.50 +DLN N7 C19 H19 107.986 1.50 +DLN C19 C21 H211 109.519 1.50 +DLN C19 C21 H212 109.519 1.50 +DLN C19 C21 H213 109.519 1.50 +DLN H211 C21 H212 109.419 1.50 +DLN H211 C21 H213 109.419 1.50 +DLN H212 C21 H213 109.419 1.50 +DLN C19 N7 N8 121.721 1.81 +DLN C19 N7 C3 128.007 3.00 +DLN N8 N7 C3 110.272 1.50 +DLN N7 N8 CAI 105.943 1.50 +DLN N7 C3 N2 127.459 1.50 +DLN N7 C3 C4 107.438 1.50 +DLN N2 C3 C4 125.103 1.50 +DLN C3 N2 C1 111.538 1.50 +DLN N2 C1 N6 129.216 1.50 +DLN N2 C1 H1 115.424 1.50 +DLN N6 C1 H1 115.360 1.50 +DLN C1 N6 C5 118.085 1.50 +DLN N6 C5 N10 117.993 1.50 +DLN N6 C5 C4 119.311 1.50 +DLN N10 C5 C4 122.697 1.50 +DLN C5 N10 H101 119.917 3.00 +DLN C5 N10 H102 119.917 3.00 +DLN H101 N10 H102 120.166 3.00 +DLN C3 C4 C5 116.747 1.50 +DLN C3 C4 CAI 106.653 3.00 +DLN C5 C4 CAI 136.600 3.00 +DLN C12 C11 CAM 180.000 3.00 +DLN C11 C12 C13 120.289 1.67 +DLN C11 C12 C17 120.307 1.50 +DLN C13 C12 C17 119.404 1.50 +DLN C12 C13 C14 119.991 1.50 +DLN C12 C13 H13 120.107 1.50 +DLN C14 C13 H13 119.902 1.50 +DLN C12 C17 C16 120.223 1.50 +DLN C12 C17 H17 119.909 1.50 +DLN C16 C17 H17 119.868 1.50 +DLN C17 C16 C15 120.697 1.50 +DLN C17 C16 H16 119.792 1.50 +DLN C15 C16 H16 119.512 1.50 +DLN C16 C15 C14 119.632 1.50 +DLN C16 C15 H15 120.295 1.50 +DLN C14 C15 H15 120.074 1.50 +DLN C13 C14 C15 120.053 1.50 +DLN C13 C14 O18 119.788 3.00 +DLN C15 C14 O18 120.159 3.00 +DLN C14 O18 H18 109.970 3.00 +DLN N8 CAI C4 109.693 1.50 +DLN N8 CAI CAM 123.763 3.00 +DLN C4 CAI CAM 126.543 1.50 +DLN C11 CAM CAI 180.000 3.00 loop_ _chem_comp_tor.comp_id @@ -188,30 +231,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DLN sp3_sp3_4 C21 C19 C20 H201 60.000 10.0 3 -DLN const_38 C3 C4 CAI CAM 180.000 10.0 2 -DLN other_tor_1 CAM C11 C12 C13 90.000 10.0 1 -DLN other_tor_3 C12 C11 CAM CAI 180.000 10.0 1 -DLN const_sp2_sp2_3 C11 C12 C13 C14 180.000 5.0 2 -DLN const_51 C11 C12 C17 C16 180.000 10.0 2 -DLN const_sp2_sp2_6 C12 C13 C14 O18 180.000 5.0 2 -DLN const_17 C15 C16 C17 C12 0.000 10.0 2 -DLN const_13 C14 C15 C16 C17 0.000 10.0 2 -DLN const_11 O18 C14 C15 C16 180.000 10.0 2 -DLN sp2_sp2_5 C13 C14 O18 H18 180.000 5.0 2 -DLN sp3_sp3_10 C20 C19 C21 H211 180.000 10.0 3 -DLN sp2_sp3_2 N8 N7 C19 C20 -90.000 10.0 6 -DLN other_tor_4 C11 CAM CAI N8 90.000 10.0 1 -DLN const_34 C19 N7 N8 CAI 180.000 10.0 2 -DLN const_48 N2 C3 N7 C19 0.000 10.0 2 -DLN const_36 CAM CAI N8 N7 180.000 10.0 2 -DLN const_42 N7 C3 C4 C5 180.000 10.0 2 -DLN const_22 N7 C3 N2 C1 180.000 10.0 2 -DLN const_23 N6 C1 N2 C3 0.000 10.0 2 -DLN const_25 N2 C1 N6 C5 0.000 10.0 2 -DLN const_28 N10 C5 N6 C1 180.000 10.0 2 -DLN sp2_sp2_3 N6 C5 N10 H101 0.000 5.0 2 -DLN const_30 C3 C4 C5 N10 180.000 10.0 2 +DLN sp3_sp3_1 C21 C19 C20 H201 60.000 10.0 3 +DLN const_0 C3 C4 CAI CAM 180.000 0.0 1 +DLN const_1 C11 C12 C13 C14 180.000 0.0 1 +DLN const_2 C11 C12 C17 C16 180.000 0.0 1 +DLN const_3 C12 C13 C14 O18 180.000 0.0 1 +DLN const_4 C15 C16 C17 C12 0.000 0.0 1 +DLN const_5 C14 C15 C16 C17 0.000 0.0 1 +DLN const_6 O18 C14 C15 C16 180.000 0.0 1 +DLN sp2_sp2_1 C13 C14 O18 H18 180.000 5.0 2 +DLN sp3_sp3_2 C20 C19 C21 H211 180.000 10.0 3 +DLN sp2_sp3_1 N8 N7 C19 C20 -90.000 20.0 6 +DLN const_7 C19 N7 N8 CAI 180.000 0.0 1 +DLN const_8 N2 C3 N7 C19 0.000 0.0 1 +DLN const_9 CAM CAI N8 N7 180.000 0.0 1 +DLN const_10 N7 C3 C4 C5 180.000 0.0 1 +DLN const_11 N7 C3 N2 C1 180.000 0.0 1 +DLN const_12 N6 C1 N2 C3 0.000 0.0 1 +DLN const_13 N2 C1 N6 C5 0.000 0.0 1 +DLN const_14 N10 C5 N6 C1 180.000 0.0 1 +DLN sp2_sp2_2 N6 C5 N10 H101 0.000 5.0 2 +DLN const_15 C3 C4 C5 N10 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -228,35 +268,64 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DLN plan-1 C1 0.020 -DLN plan-1 C19 0.020 -DLN plan-1 C3 0.020 -DLN plan-1 C4 0.020 -DLN plan-1 C5 0.020 -DLN plan-1 CAI 0.020 -DLN plan-1 CAM 0.020 -DLN plan-1 H1 0.020 -DLN plan-1 N10 0.020 -DLN plan-1 N2 0.020 -DLN plan-1 N6 0.020 -DLN plan-1 N7 0.020 -DLN plan-1 N8 0.020 -DLN plan-2 C11 0.020 -DLN plan-2 C12 0.020 -DLN plan-2 C13 0.020 -DLN plan-2 C14 0.020 -DLN plan-2 C15 0.020 -DLN plan-2 C16 0.020 -DLN plan-2 C17 0.020 -DLN plan-2 H13 0.020 -DLN plan-2 H15 0.020 -DLN plan-2 H16 0.020 -DLN plan-2 H17 0.020 -DLN plan-2 O18 0.020 -DLN plan-3 C5 0.020 -DLN plan-3 H101 0.020 -DLN plan-3 H102 0.020 -DLN plan-3 N10 0.020 +DLN plan-1 C19 0.020 +DLN plan-1 C3 0.020 +DLN plan-1 C4 0.020 +DLN plan-1 C5 0.020 +DLN plan-1 CAI 0.020 +DLN plan-1 CAM 0.020 +DLN plan-1 N2 0.020 +DLN plan-1 N7 0.020 +DLN plan-1 N8 0.020 +DLN plan-2 C1 0.020 +DLN plan-2 C3 0.020 +DLN plan-2 C4 0.020 +DLN plan-2 C5 0.020 +DLN plan-2 CAI 0.020 +DLN plan-2 H1 0.020 +DLN plan-2 N10 0.020 +DLN plan-2 N2 0.020 +DLN plan-2 N6 0.020 +DLN plan-2 N7 0.020 +DLN plan-3 C11 0.020 +DLN plan-3 C12 0.020 +DLN plan-3 C13 0.020 +DLN plan-3 C14 0.020 +DLN plan-3 C15 0.020 +DLN plan-3 C16 0.020 +DLN plan-3 C17 0.020 +DLN plan-3 H13 0.020 +DLN plan-3 H15 0.020 +DLN plan-3 H16 0.020 +DLN plan-3 H17 0.020 +DLN plan-3 O18 0.020 +DLN plan-4 C5 0.020 +DLN plan-4 H101 0.020 +DLN plan-4 H102 0.020 +DLN plan-4 N10 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DLN ring-1 N7 YES +DLN ring-1 N8 YES +DLN ring-1 C3 YES +DLN ring-1 C4 YES +DLN ring-1 CAI YES +DLN ring-2 C3 YES +DLN ring-2 N2 YES +DLN ring-2 C1 YES +DLN ring-2 N6 YES +DLN ring-2 C5 YES +DLN ring-2 C4 YES +DLN ring-3 C12 YES +DLN ring-3 C13 YES +DLN ring-3 C17 YES +DLN ring-3 C16 YES +DLN ring-3 C15 YES +DLN ring-3 C14 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -264,20 +333,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -DLN SMILES ACDLabs 10.04 n1c(c3c(nc1)n(nc3C#Cc2cccc(O)c2)C(C)C)N -DLN SMILES_CANONICAL CACTVS 3.352 CC(C)n1nc(C#Cc2cccc(O)c2)c3c(N)ncnc13 -DLN SMILES CACTVS 3.352 CC(C)n1nc(C#Cc2cccc(O)c2)c3c(N)ncnc13 -DLN SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 CC(C)n1c2c(c(n1)C#Cc3cccc(c3)O)c(ncn2)N -DLN SMILES "OpenEye OEToolkits" 1.6.1 CC(C)n1c2c(c(n1)C#Cc3cccc(c3)O)c(ncn2)N -DLN InChI InChI 1.03 InChI=1S/C16H15N5O/c1-10(2)21-16-14(15(17)18-9-19-16)13(20-21)7-6-11-4-3-5-12(22)8-11/h3-5,8-10,22H,1-2H3,(H2,17,18,19) -DLN InChIKey InChI 1.03 HFGDXJQGICLTIE-UHFFFAOYSA-N +DLN SMILES ACDLabs 10.04 "n1c(c3c(nc1)n(nc3C#Cc2cccc(O)c2)C(C)C)N" +DLN SMILES_CANONICAL CACTVS 3.352 "CC(C)n1nc(C#Cc2cccc(O)c2)c3c(N)ncnc13" +DLN SMILES CACTVS 3.352 "CC(C)n1nc(C#Cc2cccc(O)c2)c3c(N)ncnc13" +DLN SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC(C)n1c2c(c(n1)C#Cc3cccc(c3)O)c(ncn2)N" +DLN SMILES "OpenEye OEToolkits" 1.6.1 "CC(C)n1c2c(c(n1)C#Cc3cccc(c3)O)c(ncn2)N" +DLN InChI InChI 1.03 "InChI=1S/C16H15N5O/c1-10(2)21-16-14(15(17)18-9-19-16)13(20-21)7-6-11-4-3-5-12(22)8-11/h3-5,8-10,22H,1-2H3,(H2,17,18,19)" +DLN InChIKey InChI 1.03 HFGDXJQGICLTIE-UHFFFAOYSA-N loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DLN acedrg 243 "dictionary generator" -DLN acedrg_database 11 "data source" -DLN rdkit 2017.03.2 "Chemoinformatics tool" -DLN refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DLN acedrg 326 "dictionary generator" +DLN acedrg_database 12 "data source" +DLN rdkit 2023.03.3 "Chemoinformatics tool" +DLN servalcat 0.4.120 'optimization tool' diff --git a/d/DO9.cif b/d/DO9.cif index c53bdc29a..9095c60be 100644 --- a/d/DO9.cif +++ b/d/DO9.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,114 +7,162 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DO9 DO9 1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea NON-POLYMER 41 26 . -# +DO9 DO9 "1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea" NON-POLYMER 41 26 . + data_comp_DO9 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DO9 C10 C CH2 0 -26.234 -2.012 -20.969 -DO9 C13 C CH2 0 -31.514 -2.238 -21.397 -DO9 C20 C CR16 0 -26.827 -3.971 -26.673 -DO9 C21 C CR16 0 -26.720 -5.041 -27.540 -DO9 C22 C CR6 0 -26.152 -6.239 -27.107 -DO9 C24 C CR16 0 -25.799 -5.282 -24.928 -DO9 C02 C CR5 0 -27.797 -4.107 -18.783 -DO9 C03 C CR15 0 -27.988 -5.132 -17.886 -DO9 C05 C CR55 0 -25.609 -4.906 -18.787 -DO9 C07 C CR15 0 -24.466 -3.705 -20.116 -DO9 C08 C CR5 0 -25.720 -3.171 -20.177 -DO9 C09 C CSP 0 -28.850 -3.242 -19.177 -DO9 C11 C CSP 0 -29.777 -2.563 -19.562 -DO9 C12 C CH1 0 -30.912 -1.825 -20.075 -DO9 C14 C CH2 0 -30.737 -0.982 -21.315 -DO9 C16 C C 0 -26.857 -2.943 -23.196 -DO9 C19 C CR6 0 -26.368 -4.081 -25.359 -DO9 C23 C CR16 0 -25.692 -6.351 -25.794 -DO9 C25 C CSP 0 -26.040 -7.355 -28.011 -DO9 N01 N NT 0 -26.485 -3.952 -19.306 -DO9 N06 N NRD5 0 -24.389 -4.780 -19.258 -DO9 N15 N NH1 0 -26.043 -2.202 -22.405 -DO9 N18 N NH1 0 -26.492 -2.963 -24.489 -DO9 N26 N NSP 0 -26.013 -8.249 -28.732 -DO9 S04 S S2 0 -26.480 -5.924 -17.692 -DO9 S17 S S1 0 -28.210 -3.779 -22.637 -DO9 H1 H H 0 -25.755 -1.210 -20.696 -DO9 H2 H H 0 -27.173 -1.873 -20.782 -DO9 H3 H H 0 -31.105 -3.004 -21.851 -DO9 H4 H H 0 -32.488 -2.172 -21.481 -DO9 H5 H H 0 -27.211 -3.164 -26.968 -DO9 H6 H H 0 -27.032 -4.955 -28.423 -DO9 H7 H H 0 -25.488 -5.361 -24.044 -DO9 H8 H H 0 -28.796 -5.360 -17.457 -DO9 H9 H H 0 -23.732 -3.375 -20.607 -DO9 H10 H H 0 -31.520 -1.493 -19.400 -DO9 H11 H H 0 -31.227 -0.134 -21.349 -DO9 H12 H H 0 -29.844 -0.966 -21.719 -DO9 H13 H H 0 -25.307 -7.156 -25.493 -DO9 H14 H H 0 -25.354 -1.819 -22.784 -DO9 H15 H H 0 -26.325 -2.190 -24.851 +DO9 C10 C1 C CH2 0 0.616 -1.645 1.343 +DO9 C13 C2 C CH2 0 4.211 1.013 0.444 +DO9 C20 C3 C CR16 0 -2.911 2.748 -1.055 +DO9 C21 C4 C CR16 0 -3.907 3.698 -1.113 +DO9 C22 C5 C CR6 0 -4.666 3.988 0.015 +DO9 C24 C6 C CR16 0 -3.429 2.347 1.256 +DO9 C02 C7 C CR5 0 1.967 -2.962 -1.441 +DO9 C03 C8 C CR15 0 2.138 -3.865 -2.517 +DO9 C05 C9 C CR55 0 0.229 -4.483 -0.937 +DO9 C07 C10 C CR15 0 -0.753 -3.797 0.832 +DO9 C08 C11 C CR5 0 0.239 -2.879 0.588 +DO9 C09 C12 C CSP 0 2.806 -1.829 -1.268 +DO9 C11 C13 C CSP 0 3.511 -0.872 -1.089 +DO9 C12 C14 C CH1 0 4.350 0.269 -0.847 +DO9 C14 C15 C CH2 0 5.411 0.184 0.204 +DO9 C16 C16 C C 0 -1.273 -0.050 0.886 +DO9 C19 C17 C CR6 0 -2.684 2.026 0.120 +DO9 C23 C18 C CR16 0 -4.419 3.302 1.199 +DO9 C25 C19 C CSP 0 -5.698 4.990 -0.043 +DO9 N01 N1 N NH0 0 0.891 -3.311 -0.566 +DO9 N06 N2 N N20 0 -0.744 -4.779 -0.121 +DO9 N15 N3 N NH1 0 0.014 -0.445 0.774 +DO9 N18 N4 N NH1 0 -1.624 1.071 0.118 +DO9 N26 N5 N NSP 0 -6.518 5.785 -0.089 +DO9 S04 S1 S S2 0 0.957 -5.119 -2.372 +DO9 S17 S2 S S1 0 -2.382 -0.815 1.906 +DO9 H1 H1 H H 0 0.341 -1.740 2.275 +DO9 H2 H2 H H 0 1.588 -1.549 1.327 +DO9 H3 H3 H H 0 4.317 1.989 0.424 +DO9 H4 H4 H H 0 3.549 0.686 1.092 +DO9 H5 H5 H H 0 -2.412 2.551 -1.829 +DO9 H6 H6 H H 0 -4.065 4.157 -1.923 +DO9 H7 H7 H H 0 -3.273 1.891 2.063 +DO9 H8 H8 H H 0 2.787 -3.801 -3.196 +DO9 H9 H9 H H 0 -1.353 -3.753 1.551 +DO9 H10 H10 H H 0 4.571 0.819 -1.645 +DO9 H11 H11 H H 0 5.493 -0.658 0.704 +DO9 H12 H12 H H 0 6.261 0.646 0.036 +DO9 H13 H13 H H 0 -4.928 3.491 1.971 +DO9 H14 H14 H H 0 0.545 0.098 0.320 +DO9 H15 H15 H H 0 -1.055 1.223 -0.538 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DO9 C10 C(C[5a]N[5,5a]C[5a])(NCH)(H)2 +DO9 C13 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +DO9 C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +DO9 C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +DO9 C22 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +DO9 C24 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +DO9 C02 C[5](N[5,5a]C[5,5a]C[5a])(C[5]S[5]H)(CC){1|C<3>,1|C<4>,1|N<2>} +DO9 C03 C[5](C[5]N[5,5a]C)(S[5]C[5,5a])(H){1|C<3>,1|N<2>} +DO9 C05 C[5,5a](N[5,5a]C[5a]C[5])(N[5a]C[5a])(S[5]C[5]){1|C<2>,1|C<4>,2|H<1>} +DO9 C07 C[5a](C[5a]N[5,5a]C)(N[5a]C[5,5a])(H){1|C<3>,1|S<2>} +DO9 C08 C[5a](N[5,5a]C[5,5a]C[5])(C[5a]N[5a]H)(CHHN){1|C<2>,1|C<3>,1|S<2>} +DO9 C09 C(C[5]N[5,5a]C[5])(CC[3]) +DO9 C11 C(C[3]C[3]2H)(CC[5]) +DO9 C12 C[3](C[3]C[3]HH)2(CC)(H) +DO9 C14 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +DO9 C16 C(NC[6a]H)(NCH)(S) +DO9 C19 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +DO9 C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +DO9 C25 C(C[6a]C[6a]2)(N) +DO9 N01 N[5,5a](C[5,5a]N[5a]S[5])(C[5a]C[5a]C)(C[5]C[5]C){2|H<1>} +DO9 N06 N[5a](C[5,5a]N[5,5a]S[5])(C[5a]C[5a]H){1|C<4>,2|C<3>} +DO9 N15 N(CC[5a]HH)(CNS)(H) +DO9 N18 N(C[6a]C[6a]2)(CNS)(H) +DO9 N26 N(CC[6a]) +DO9 S04 S[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]H){1|C<2>,2|C<3>} +DO9 S17 S(CNN) +DO9 H1 H(CC[5a]HN) +DO9 H2 H(CC[5a]HN) +DO9 H3 H(C[3]C[3]2H) +DO9 H4 H(C[3]C[3]2H) +DO9 H5 H(C[6a]C[6a]2) +DO9 H6 H(C[6a]C[6a]2) +DO9 H7 H(C[6a]C[6a]2) +DO9 H8 H(C[5]C[5]S[5]) +DO9 H9 H(C[5a]C[5a]N[5a]) +DO9 H10 H(C[3]C[3]2C) +DO9 H11 H(C[3]C[3]2H) +DO9 H12 H(C[3]C[3]2H) +DO9 H13 H(C[6a]C[6a]2) +DO9 H14 H(NCC) +DO9 H15 H(NC[6a]C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DO9 C25 N26 TRIPLE n 1.149 0.0200 1.149 0.0200 -DO9 C22 C25 SINGLE n 1.441 0.0112 1.441 0.0112 -DO9 C21 C22 SINGLE y 1.392 0.0100 1.392 0.0100 -DO9 C20 C21 DOUBLE y 1.377 0.0100 1.377 0.0100 -DO9 C22 C23 DOUBLE y 1.392 0.0100 1.392 0.0100 -DO9 C20 C19 SINGLE y 1.392 0.0100 1.392 0.0100 -DO9 C24 C23 SINGLE y 1.377 0.0100 1.377 0.0100 -DO9 C24 C19 DOUBLE y 1.392 0.0100 1.392 0.0100 -DO9 C19 N18 SINGLE n 1.421 0.0113 1.421 0.0113 -DO9 C16 N18 SINGLE n 1.341 0.0100 1.341 0.0100 -DO9 C16 S17 DOUBLE n 1.682 0.0143 1.682 0.0143 -DO9 C16 N15 SINGLE n 1.346 0.0115 1.346 0.0115 -DO9 C10 N15 SINGLE n 1.458 0.0100 1.458 0.0100 -DO9 C10 C08 SINGLE n 1.494 0.0103 1.494 0.0103 -DO9 C13 C14 SINGLE n 1.482 0.0190 1.482 0.0190 -DO9 C13 C12 SINGLE n 1.508 0.0200 1.508 0.0200 -DO9 C07 C08 DOUBLE y 1.363 0.0119 1.363 0.0119 -DO9 C07 N06 SINGLE y 1.372 0.0131 1.372 0.0131 -DO9 C08 N01 SINGLE y 1.398 0.0140 1.398 0.0140 -DO9 C12 C14 SINGLE n 1.508 0.0200 1.508 0.0200 -DO9 C11 C12 SINGLE n 1.448 0.0100 1.448 0.0100 -DO9 C05 N06 DOUBLE y 1.313 0.0130 1.313 0.0130 -DO9 C05 N01 SINGLE y 1.395 0.0168 1.395 0.0168 -DO9 C02 N01 SINGLE y 1.389 0.0194 1.389 0.0194 -DO9 C09 C11 TRIPLE n 1.212 0.0200 1.212 0.0200 -DO9 C05 S04 SINGLE y 1.739 0.0135 1.739 0.0135 -DO9 C02 C09 SINGLE n 1.419 0.0139 1.419 0.0139 -DO9 C02 C03 DOUBLE y 1.364 0.0200 1.364 0.0200 -DO9 C03 S04 SINGLE y 1.734 0.0200 1.734 0.0200 -DO9 C10 H1 SINGLE n 1.089 0.0100 0.973 0.0180 -DO9 C10 H2 SINGLE n 1.089 0.0100 0.973 0.0180 -DO9 C13 H3 SINGLE n 1.089 0.0100 0.980 0.0128 -DO9 C13 H4 SINGLE n 1.089 0.0100 0.980 0.0128 -DO9 C20 H5 SINGLE n 1.082 0.0130 0.941 0.0138 -DO9 C21 H6 SINGLE n 1.082 0.0130 0.941 0.0168 -DO9 C24 H7 SINGLE n 1.082 0.0130 0.941 0.0138 -DO9 C03 H8 SINGLE n 1.082 0.0130 0.943 0.0200 -DO9 C07 H9 SINGLE n 1.082 0.0130 0.942 0.0176 -DO9 C12 H10 SINGLE n 1.089 0.0100 0.967 0.0161 -DO9 C14 H11 SINGLE n 1.089 0.0100 0.980 0.0128 -DO9 C14 H12 SINGLE n 1.089 0.0100 0.980 0.0128 -DO9 C23 H13 SINGLE n 1.082 0.0130 0.941 0.0168 -DO9 N15 H14 SINGLE n 1.016 0.0100 0.873 0.0200 -DO9 N18 H15 SINGLE n 1.016 0.0100 0.869 0.0200 +DO9 C25 N26 TRIPLE n 1.143 0.0104 1.143 0.0104 +DO9 C22 C25 SINGLE n 1.440 0.0107 1.440 0.0107 +DO9 C21 C22 SINGLE y 1.392 0.0100 1.392 0.0100 +DO9 C20 C21 DOUBLE y 1.377 0.0100 1.377 0.0100 +DO9 C22 C23 DOUBLE y 1.392 0.0100 1.392 0.0100 +DO9 C20 C19 SINGLE y 1.393 0.0100 1.393 0.0100 +DO9 C24 C23 SINGLE y 1.377 0.0100 1.377 0.0100 +DO9 C24 C19 DOUBLE y 1.393 0.0100 1.393 0.0100 +DO9 C19 N18 SINGLE n 1.417 0.0106 1.417 0.0106 +DO9 C16 N18 SINGLE n 1.365 0.0200 1.365 0.0200 +DO9 C16 S17 DOUBLE n 1.674 0.0190 1.674 0.0190 +DO9 C16 N15 SINGLE n 1.332 0.0133 1.332 0.0133 +DO9 C10 N15 SINGLE n 1.454 0.0100 1.454 0.0100 +DO9 C10 C08 SINGLE n 1.494 0.0100 1.494 0.0100 +DO9 C13 C14 SINGLE n 1.480 0.0200 1.480 0.0200 +DO9 C13 C12 SINGLE n 1.496 0.0200 1.496 0.0200 +DO9 C07 C08 DOUBLE y 1.380 0.0200 1.380 0.0200 +DO9 C07 N06 SINGLE y 1.366 0.0200 1.366 0.0200 +DO9 C08 N01 SINGLE y 1.392 0.0200 1.392 0.0200 +DO9 C12 C14 SINGLE n 1.496 0.0200 1.496 0.0200 +DO9 C11 C12 SINGLE n 1.437 0.0100 1.437 0.0100 +DO9 C05 N06 DOUBLE y 1.296 0.0195 1.296 0.0195 +DO9 C05 N01 SINGLE y 1.379 0.0200 1.379 0.0200 +DO9 C02 N01 SINGLE n 1.392 0.0200 1.392 0.0200 +DO9 C09 C11 TRIPLE n 1.203 0.0169 1.203 0.0169 +DO9 C05 S04 SINGLE n 1.735 0.0100 1.735 0.0100 +DO9 C02 C09 SINGLE n 1.420 0.0100 1.420 0.0100 +DO9 C02 C03 DOUBLE n 1.406 0.0200 1.406 0.0200 +DO9 C03 S04 SINGLE n 1.740 0.0143 1.740 0.0143 +DO9 C10 H1 SINGLE n 1.092 0.0100 0.977 0.0200 +DO9 C10 H2 SINGLE n 1.092 0.0100 0.977 0.0200 +DO9 C13 H3 SINGLE n 1.092 0.0100 0.982 0.0189 +DO9 C13 H4 SINGLE n 1.092 0.0100 0.982 0.0189 +DO9 C20 H5 SINGLE n 1.085 0.0150 0.942 0.0140 +DO9 C21 H6 SINGLE n 1.085 0.0150 0.944 0.0152 +DO9 C24 H7 SINGLE n 1.085 0.0150 0.942 0.0140 +DO9 C03 H8 SINGLE n 1.085 0.0150 0.942 0.0200 +DO9 C07 H9 SINGLE n 1.085 0.0150 0.938 0.0191 +DO9 C12 H10 SINGLE n 1.092 0.0100 0.994 0.0200 +DO9 C14 H11 SINGLE n 1.092 0.0100 0.982 0.0189 +DO9 C14 H12 SINGLE n 1.092 0.0100 0.982 0.0189 +DO9 C23 H13 SINGLE n 1.085 0.0150 0.944 0.0152 +DO9 N15 H14 SINGLE n 1.013 0.0120 0.885 0.0200 +DO9 N18 H15 SINGLE n 1.013 0.0120 0.879 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -123,80 +170,81 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DO9 N15 C10 C08 111.564 1.50 -DO9 N15 C10 H1 108.771 1.50 -DO9 N15 C10 H2 108.771 1.50 -DO9 C08 C10 H1 108.919 1.50 -DO9 C08 C10 H2 108.919 1.50 -DO9 H1 C10 H2 107.966 1.50 -DO9 C14 C13 C12 60.852 1.50 -DO9 C14 C13 H3 117.759 1.50 -DO9 C14 C13 H4 117.759 1.50 -DO9 C12 C13 H3 116.418 2.25 -DO9 C12 C13 H4 116.418 2.25 -DO9 H3 C13 H4 114.868 1.50 -DO9 C21 C20 C19 120.086 1.50 -DO9 C21 C20 H5 120.057 1.50 -DO9 C19 C20 H5 119.857 1.50 -DO9 C22 C21 C20 120.197 1.50 -DO9 C22 C21 H6 120.283 1.50 -DO9 C20 C21 H6 119.521 1.50 -DO9 C25 C22 C21 119.979 1.50 -DO9 C25 C22 C23 119.981 1.50 -DO9 C21 C22 C23 120.041 1.50 -DO9 C23 C24 C19 120.086 1.50 -DO9 C23 C24 H7 120.057 1.50 -DO9 C19 C24 H7 119.857 1.50 -DO9 N01 C02 C09 118.024 3.00 -DO9 N01 C02 C03 118.024 3.00 -DO9 C09 C02 C03 123.952 2.87 -DO9 C02 C03 S04 113.531 3.00 -DO9 C02 C03 H8 123.482 2.16 -DO9 S04 C03 H8 122.987 2.18 -DO9 N06 C05 N01 112.063 1.94 -DO9 N06 C05 S04 136.809 2.47 -DO9 N01 C05 S04 111.129 1.50 -DO9 C08 C07 N06 111.659 1.50 -DO9 C08 C07 H9 124.409 2.51 -DO9 N06 C07 H9 123.931 1.50 -DO9 C10 C08 C07 130.251 2.99 -DO9 C10 C08 N01 123.056 1.62 -DO9 C07 C08 N01 106.692 2.95 -DO9 C11 C09 C02 176.657 2.60 -DO9 C12 C11 C09 176.631 2.32 -DO9 C13 C12 C14 58.463 1.50 -DO9 C13 C12 C11 118.441 1.96 -DO9 C13 C12 H10 116.559 1.82 -DO9 C14 C12 C11 118.441 1.96 -DO9 C14 C12 H10 116.559 1.82 -DO9 C11 C12 H10 114.348 1.50 -DO9 C13 C14 C12 60.852 1.50 -DO9 C13 C14 H11 117.759 1.50 -DO9 C13 C14 H12 117.759 1.50 -DO9 C12 C14 H11 116.418 2.25 -DO9 C12 C14 H12 116.418 2.25 -DO9 H11 C14 H12 114.868 1.50 -DO9 N18 C16 S17 124.177 2.24 -DO9 N18 C16 N15 113.353 2.36 -DO9 S17 C16 N15 122.470 1.52 -DO9 C20 C19 C24 119.393 1.50 -DO9 C20 C19 N18 120.304 3.00 -DO9 C24 C19 N18 120.304 3.00 -DO9 C22 C23 C24 120.197 1.50 -DO9 C22 C23 H13 120.283 1.50 -DO9 C24 C23 H13 119.521 1.50 -DO9 N26 C25 C22 177.968 1.50 -DO9 C08 N01 C05 108.518 2.27 -DO9 C08 N01 C02 134.194 3.00 -DO9 C05 N01 C02 109.471 3.00 -DO9 C07 N06 C05 103.117 1.50 -DO9 C16 N15 C10 122.665 1.63 -DO9 C16 N15 H14 117.989 1.76 -DO9 C10 N15 H14 119.346 1.50 -DO9 C19 N18 C16 128.150 2.98 -DO9 C19 N18 H15 115.796 1.83 -DO9 C16 N18 H15 116.053 2.14 -DO9 C05 S04 C03 120.000 3.00 +DO9 N15 C10 C08 111.838 1.59 +DO9 N15 C10 H1 108.944 1.50 +DO9 N15 C10 H2 108.944 1.50 +DO9 C08 C10 H1 108.891 1.50 +DO9 C08 C10 H2 108.891 1.50 +DO9 H1 C10 H2 107.914 1.50 +DO9 C14 C13 C12 60.506 1.50 +DO9 C14 C13 H3 117.797 2.46 +DO9 C14 C13 H4 117.797 2.46 +DO9 C12 C13 H3 117.799 1.59 +DO9 C12 C13 H4 117.799 1.59 +DO9 H3 C13 H4 114.685 3.00 +DO9 C21 C20 C19 120.027 1.50 +DO9 C21 C20 H5 120.098 1.50 +DO9 C19 C20 H5 119.875 1.50 +DO9 C22 C21 C20 120.381 1.50 +DO9 C22 C21 H6 120.170 1.50 +DO9 C20 C21 H6 119.449 1.50 +DO9 C25 C22 C21 120.031 1.50 +DO9 C25 C22 C23 120.031 1.50 +DO9 C21 C22 C23 119.937 1.50 +DO9 C23 C24 C19 120.027 1.50 +DO9 C23 C24 H7 120.098 1.50 +DO9 C19 C24 H7 119.875 1.50 +DO9 N01 C02 C09 125.457 3.00 +DO9 N01 C02 C03 108.109 3.00 +DO9 C09 C02 C03 126.434 3.00 +DO9 C02 C03 S04 112.438 3.00 +DO9 C02 C03 H8 123.985 3.00 +DO9 S04 C03 H8 123.577 3.00 +DO9 N06 C05 N01 110.825 1.50 +DO9 N06 C05 S04 138.882 1.50 +DO9 N01 C05 S04 110.293 1.50 +DO9 C08 C07 N06 109.430 3.00 +DO9 C08 C07 H9 125.466 3.00 +DO9 N06 C07 H9 125.104 1.50 +DO9 C10 C08 C07 130.014 3.00 +DO9 C10 C08 N01 122.660 1.50 +DO9 C07 C08 N01 107.325 3.00 +DO9 C11 C09 C02 180.000 3.00 +DO9 C12 C11 C09 180.000 3.00 +DO9 C13 C12 C14 58.993 3.00 +DO9 C13 C12 C11 119.131 1.61 +DO9 C13 C12 H10 115.973 1.50 +DO9 C14 C12 C11 119.131 1.61 +DO9 C14 C12 H10 115.973 1.50 +DO9 C11 C12 H10 115.697 1.50 +DO9 C13 C14 C12 60.506 1.50 +DO9 C13 C14 H11 117.797 2.46 +DO9 C13 C14 H12 117.797 2.46 +DO9 C12 C14 H11 117.799 1.59 +DO9 C12 C14 H12 117.799 1.59 +DO9 H11 C14 H12 114.685 3.00 +DO9 N18 C16 S17 122.495 3.00 +DO9 N18 C16 N15 115.009 3.00 +DO9 S17 C16 N15 122.495 3.00 +DO9 C20 C19 C24 119.247 1.50 +DO9 C20 C19 N18 120.376 3.00 +DO9 C24 C19 N18 120.376 3.00 +DO9 C22 C23 C24 120.381 1.50 +DO9 C22 C23 H13 120.170 1.50 +DO9 C24 C23 H13 119.449 1.50 +DO9 N26 C25 C22 180.000 3.00 +DO9 C08 N01 C05 107.799 2.37 +DO9 C08 N01 C02 142.852 3.00 +DO9 C05 N01 C02 109.348 3.00 +DO9 C07 N06 C05 104.620 1.50 +DO9 C16 N15 C10 122.759 2.83 +DO9 C16 N15 H14 118.020 3.00 +DO9 C10 N15 H14 119.221 1.50 +DO9 C19 N18 C16 128.509 3.00 +DO9 C19 N18 H15 115.640 3.00 +DO9 C16 N18 H15 115.851 3.00 +DO9 C05 S04 C03 99.812 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -207,31 +255,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DO9 sp2_sp3_8 C07 C08 C10 N15 -90.000 10.0 6 -DO9 sp2_sp3_4 H14 N15 C10 H1 180.000 10.0 6 -DO9 const_15 C10 C08 N01 C05 180.000 10.0 2 -DO9 sp2_sp2_21 N01 C02 C03 S04 0.000 5.0 2 -DO9 sp3_sp3_15 C11 C12 C14 H12 60.000 10.0 3 -DO9 sp2_sp2_19 S17 C16 N15 C10 0.000 5.0 2 -DO9 sp2_sp2_17 N18 C16 N15 C10 180.000 5.0 2 -DO9 sp2_sp2_11 C24 C19 N18 C16 0.000 5.0 2 -DO9 sp3_sp3_21 C11 C12 C13 H4 60.000 10.0 3 -DO9 sp2_sp2_9 C20 C19 N18 C16 180.000 5.0 2 -DO9 const_19 H5 C20 C21 C22 180.000 10.0 2 -DO9 const_24 H6 C21 C22 C25 0.000 10.0 2 -DO9 const_29 C22 C23 C24 C19 0.000 10.0 2 -DO9 const_37 C24 C19 C20 C21 0.000 10.0 2 -DO9 other_tor_1 N26 C25 C22 C21 90.000 10.0 1 -DO9 const_31 H13 C23 C24 C19 180.000 10.0 2 -DO9 sp2_sp2_22 N01 C02 C03 H8 180.000 5.0 2 -DO9 sp2_sp2_4 C09 C02 N01 C08 0.000 5.0 2 -DO9 sp2_sp2_23 C03 C02 N01 C08 180.000 5.0 2 -DO9 sp2_sp2_7 C02 C03 S04 C05 0.000 5.0 2 -DO9 const_sp2_sp2_1 N06 C05 N01 C08 0.000 5.0 2 -DO9 const_sp2_sp2_5 N01 C05 N06 C07 0.000 5.0 2 -DO9 sp2_sp2_6 N06 C05 S04 C03 180.000 5.0 2 -DO9 const_10 N06 C07 C08 C10 180.000 10.0 2 -DO9 const_sp2_sp2_7 C08 C07 N06 C05 0.000 5.0 2 +DO9 sp2_sp3_1 C07 C08 C10 N15 -90.000 20.0 6 +DO9 sp2_sp3_2 C16 N15 C10 C08 120.000 20.0 6 +DO9 const_0 C10 C08 N01 C05 180.000 0.0 1 +DO9 sp3_sp3_1 C11 C12 C14 C13 180.000 10.0 3 +DO9 sp2_sp2_1 N18 C16 N15 C10 180.000 5.0 2 +DO9 sp2_sp2_2 S17 C16 N18 C19 0.000 5.0 2 +DO9 sp2_sp2_3 C20 C19 N18 C16 180.000 5.0 2 +DO9 sp3_sp3_2 C11 C12 C13 C14 180.000 10.0 3 +DO9 const_1 N18 C19 C20 C21 180.000 0.0 1 +DO9 const_2 C19 C20 C21 C22 0.000 0.0 1 +DO9 const_3 C20 C21 C22 C25 180.000 0.0 1 +DO9 const_4 C25 C22 C23 C24 180.000 0.0 1 +DO9 const_5 N18 C19 C24 C23 180.000 0.0 1 +DO9 const_6 C22 C23 C24 C19 0.000 0.0 1 +DO9 sp2_sp2_4 C09 C02 N01 C08 0.000 5.0 1 +DO9 sp2_sp2_5 C09 C02 C03 H8 0.000 5.0 1 +DO9 sp2_sp2_6 C02 C03 S04 C05 0.000 5.0 1 +DO9 const_7 N06 C05 N01 C08 0.000 0.0 1 +DO9 const_8 N01 C05 N06 C07 0.000 0.0 1 +DO9 sp2_sp2_7 N06 C05 S04 C03 180.000 5.0 1 +DO9 const_9 N06 C07 C08 C10 180.000 0.0 1 +DO9 const_10 C08 C07 N06 C05 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -240,66 +286,99 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -DO9 chir_1 C12 C11 C13 C14 both +DO9 chir_1 C12 C11 C13 C14 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DO9 plan-1 C02 0.020 -DO9 plan-1 C03 0.020 -DO9 plan-1 C05 0.020 -DO9 plan-1 C07 0.020 -DO9 plan-1 C08 0.020 -DO9 plan-1 C09 0.020 -DO9 plan-1 C10 0.020 -DO9 plan-1 H8 0.020 -DO9 plan-1 H9 0.020 -DO9 plan-1 N01 0.020 -DO9 plan-1 N06 0.020 -DO9 plan-1 S04 0.020 -DO9 plan-2 C19 0.020 -DO9 plan-2 C20 0.020 -DO9 plan-2 C21 0.020 -DO9 plan-2 C22 0.020 -DO9 plan-2 C23 0.020 -DO9 plan-2 C24 0.020 -DO9 plan-2 C25 0.020 -DO9 plan-2 H13 0.020 -DO9 plan-2 H5 0.020 -DO9 plan-2 H6 0.020 -DO9 plan-2 H7 0.020 -DO9 plan-2 N18 0.020 -DO9 plan-3 C16 0.020 -DO9 plan-3 N15 0.020 -DO9 plan-3 N18 0.020 -DO9 plan-3 S17 0.020 -DO9 plan-4 C10 0.020 -DO9 plan-4 C16 0.020 -DO9 plan-4 H14 0.020 -DO9 plan-4 N15 0.020 -DO9 plan-5 C16 0.020 -DO9 plan-5 C19 0.020 -DO9 plan-5 H15 0.020 -DO9 plan-5 N18 0.020 +DO9 plan-1 C02 0.020 +DO9 plan-1 C05 0.020 +DO9 plan-1 C07 0.020 +DO9 plan-1 C08 0.020 +DO9 plan-1 C10 0.020 +DO9 plan-1 H9 0.020 +DO9 plan-1 N01 0.020 +DO9 plan-1 N06 0.020 +DO9 plan-1 S04 0.020 +DO9 plan-2 C19 0.020 +DO9 plan-2 C20 0.020 +DO9 plan-2 C21 0.020 +DO9 plan-2 C22 0.020 +DO9 plan-2 C23 0.020 +DO9 plan-2 C24 0.020 +DO9 plan-2 C25 0.020 +DO9 plan-2 H13 0.020 +DO9 plan-2 H5 0.020 +DO9 plan-2 H6 0.020 +DO9 plan-2 H7 0.020 +DO9 plan-2 N18 0.020 +DO9 plan-3 C02 0.020 +DO9 plan-3 C03 0.020 +DO9 plan-3 C09 0.020 +DO9 plan-3 N01 0.020 +DO9 plan-4 C02 0.020 +DO9 plan-4 C03 0.020 +DO9 plan-4 H8 0.020 +DO9 plan-4 S04 0.020 +DO9 plan-5 C16 0.020 +DO9 plan-5 N15 0.020 +DO9 plan-5 N18 0.020 +DO9 plan-5 S17 0.020 +DO9 plan-6 C10 0.020 +DO9 plan-6 C16 0.020 +DO9 plan-6 H14 0.020 +DO9 plan-6 N15 0.020 +DO9 plan-7 C16 0.020 +DO9 plan-7 C19 0.020 +DO9 plan-7 H15 0.020 +DO9 plan-7 N18 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DO9 ring-1 C05 YES +DO9 ring-1 C07 YES +DO9 ring-1 C08 YES +DO9 ring-1 N01 YES +DO9 ring-1 N06 YES +DO9 ring-2 C13 NO +DO9 ring-2 C12 NO +DO9 ring-2 C14 NO +DO9 ring-3 C20 YES +DO9 ring-3 C21 YES +DO9 ring-3 C22 YES +DO9 ring-3 C24 YES +DO9 ring-3 C19 YES +DO9 ring-3 C23 YES +DO9 ring-4 C02 NO +DO9 ring-4 C03 NO +DO9 ring-4 C05 NO +DO9 ring-4 N01 NO +DO9 ring-4 S04 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -DO9 InChI InChI 1.03 InChI=1S/C19H15N5S2/c20-9-14-3-6-15(7-4-14)23-18(25)21-10-17-11-22-19-24(17)16(12-26-19)8-5-13-1-2-13/h3-4,6-7,11-13H,1-2,10H2,(H2,21,23,25) -DO9 InChIKey InChI 1.03 OROIVWMQNZZDMT-UHFFFAOYSA-N -DO9 SMILES_CANONICAL CACTVS 3.385 S=C(NCc1cnc2scc(C#CC3CC3)n12)Nc4ccc(cc4)C#N -DO9 SMILES CACTVS 3.385 S=C(NCc1cnc2scc(C#CC3CC3)n12)Nc4ccc(cc4)C#N -DO9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(ccc1C#N)NC(=S)NCc2cnc3n2c(cs3)C#CC4CC4 -DO9 SMILES "OpenEye OEToolkits" 2.0.7 c1cc(ccc1C#N)NC(=S)NCc2cnc3n2c(cs3)C#CC4CC4 +DO9 InChI InChI 1.03 "InChI=1S/C19H15N5S2/c20-9-14-3-6-15(7-4-14)23-18(25)21-10-17-11-22-19-24(17)16(12-26-19)8-5-13-1-2-13/h3-4,6-7,11-13H,1-2,10H2,(H2,21,23,25)" +DO9 InChIKey InChI 1.03 OROIVWMQNZZDMT-UHFFFAOYSA-N +DO9 SMILES_CANONICAL CACTVS 3.385 "S=C(NCc1cnc2scc(C#CC3CC3)n12)Nc4ccc(cc4)C#N" +DO9 SMILES CACTVS 3.385 "S=C(NCc1cnc2scc(C#CC3CC3)n12)Nc4ccc(cc4)C#N" +DO9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C#N)NC(=S)NCc2cnc3n2c(cs3)C#CC4CC4" +DO9 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C#N)NC(=S)NCc2cnc3n2c(cs3)C#CC4CC4" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DO9 acedrg 243 "dictionary generator" -DO9 acedrg_database 11 "data source" -DO9 rdkit 2017.03.2 "Chemoinformatics tool" -DO9 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DO9 acedrg 326 "dictionary generator" +DO9 acedrg_database 12 "data source" +DO9 rdkit 2023.03.3 "Chemoinformatics tool" +DO9 servalcat 0.4.120 'optimization tool' diff --git a/d/DQS.cif b/d/DQS.cif index a476c379d..bbdae7dba 100644 --- a/d/DQS.cif +++ b/d/DQS.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,119 +7,170 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DQS DQS 5-(1-tert-butyl-1H-pyrazol-4-yl)-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile NON-POLYMER 44 24 . -# +DQS DQS "5-(1-tert-butyl-1H-pyrazol-4-yl)-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile" NON-POLYMER 44 24 . + data_comp_DQS -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DQS C10 C CR15 0 -23.321 16.504 7.258 -DQS N12 N NT 0 -24.020 18.306 8.155 -DQS C13 C CR6 0 -24.306 19.327 9.042 -DQS C15 C CR5 0 -26.213 21.596 6.641 -DQS C20 C CH3 0 -27.984 25.287 4.490 -DQS C21 C CH3 0 -25.501 25.334 4.720 -DQS C24 C CH3 0 -26.332 21.166 10.667 -DQS C01 C CH3 0 -24.118 22.245 10.172 -DQS C02 C CH1 0 -25.368 21.606 9.565 -DQS C03 C CR6 0 -25.041 20.467 8.596 -DQS C04 C CR6 0 -25.452 20.498 7.247 -DQS C06 C CR56 0 -24.434 18.375 6.858 -DQS C07 C CR5 0 -23.985 17.205 6.256 -DQS C08 C CSP 0 -24.174 16.821 4.902 -DQS C16 C CR15 0 -25.743 22.476 5.695 -DQS C18 C CT 0 -26.707 24.457 4.405 -DQS C19 C CH3 0 -26.568 23.867 3.007 -DQS C23 C CR15 0 -27.552 21.959 6.860 -DQS N05 N NR6 0 -25.139 19.455 6.409 -DQS N09 N NSP 0 -24.318 16.544 3.797 -DQS N11 N NRD5 0 -23.333 17.154 8.408 -DQS N17 N NR5 0 -26.747 23.313 5.399 -DQS N22 N NRD5 0 -27.867 23.001 6.107 -DQS O14 O O 0 -23.910 19.212 10.202 -DQS H1 H H 0 -22.907 15.664 7.143 -DQS H2 H H 0 -28.105 25.614 5.398 -DQS H3 H H 0 -28.749 24.742 4.236 -DQS H4 H H 0 -27.915 26.044 3.883 -DQS H5 H H 0 -25.493 25.545 5.670 -DQS H6 H H 0 -25.555 26.159 4.207 -DQS H7 H H 0 -24.683 24.862 4.487 -DQS H8 H H 0 -27.060 20.652 10.275 -DQS H9 H H 0 -26.695 21.951 11.112 -DQS H10 H H 0 -25.862 20.615 11.316 -DQS H11 H H 0 -23.394 22.227 9.522 -DQS H12 H H 0 -23.849 21.755 10.968 -DQS H13 H H 0 -24.311 23.167 10.413 -DQS H14 H H 0 -25.826 22.319 9.056 -DQS H16 H H 0 -24.873 22.490 5.334 -DQS H17 H H 0 -27.313 23.267 2.831 -DQS H18 H H 0 -25.733 23.372 2.943 -DQS H19 H H 0 -26.569 24.584 2.349 -DQS H20 H H 0 -28.152 21.547 7.454 -DQS H15 H H 0 -25.402 19.486 5.562 +DQS C10 C1 C CR15 0 -23.254 16.617 7.058 +DQS N12 N1 N NH0 0 -24.211 18.248 8.177 +DQS C13 C2 C CR6 0 -24.722 19.064 9.150 +DQS C15 C3 C CR5 0 -25.995 21.851 6.762 +DQS C20 C4 C CH3 0 -28.009 25.298 4.403 +DQS C21 C5 C CH3 0 -25.522 25.218 4.138 +DQS C24 C6 C CH3 0 -26.661 21.182 10.744 +DQS C01 C7 C CH3 0 -24.174 21.735 10.820 +DQS C02 C8 C CH1 0 -25.396 21.471 9.913 +DQS C03 C9 C CR6 0 -25.136 20.414 8.836 +DQS C04 C10 C CR6 0 -25.328 20.695 7.413 +DQS C06 C11 C CR56 0 -24.218 18.611 6.859 +DQS C07 C12 C CR5 0 -23.615 17.558 6.141 +DQS C08 C13 C CSP 0 -23.424 17.511 4.734 +DQS C16 C14 C CR15 0 -25.753 22.453 5.542 +DQS C18 C15 C CT 0 -26.801 24.378 4.199 +DQS C19 C16 C CH3 0 -26.975 23.571 2.912 +DQS C23 C17 C CR15 0 -27.179 22.448 7.201 +DQS N05 N2 N NH1 0 -24.775 19.791 6.472 +DQS N09 N3 N NSP 0 -23.271 17.474 3.602 +DQS N11 N4 N N20 0 -23.599 17.015 8.290 +DQS N17 N5 N NH0 0 -26.675 23.415 5.348 +DQS N22 N6 N N20 0 -27.568 23.411 6.380 +DQS O14 O1 O O 0 -24.744 18.622 10.316 +DQS H1 H1 H H 0 -22.821 15.801 6.855 +DQS H2 H2 H H 0 -27.906 25.804 5.229 +DQS H3 H3 H H 0 -28.825 24.769 4.454 +DQS H4 H4 H H 0 -28.083 25.921 3.657 +DQS H5 H5 H H 0 -25.581 25.868 3.414 +DQS H6 H6 H H 0 -24.754 24.640 3.983 +DQS H7 H7 H H 0 -25.399 25.688 4.981 +DQS H8 H8 H H 0 -27.409 21.009 10.147 +DQS H9 H9 H H 0 -26.871 21.949 11.304 +DQS H10 H10 H H 0 -26.517 20.402 11.308 +DQS H11 H11 H H 0 -24.338 22.519 11.371 +DQS H12 H12 H H 0 -23.389 21.891 10.268 +DQS H13 H13 H H 0 -24.014 20.966 11.393 +DQS H14 H14 H H 0 -25.564 22.319 9.440 +DQS H16 H16 H H 0 -25.020 22.274 4.976 +DQS H17 H17 H H 0 -27.083 24.170 2.150 +DQS H18 H18 H H 0 -27.762 23.003 2.986 +DQS H19 H19 H H 0 -26.194 23.009 2.764 +DQS H20 H20 H H 0 -27.631 22.250 8.002 +DQS H15 H15 H H 0 -24.801 19.998 5.616 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DQS C10 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(H){1|C<3>,1|N<3>} +DQS N12 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]O){1|C<2>,1|C<3>,1|C<4>,2|H<1>} +DQS C13 C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]C)(O){1|N<3>,3|C<3>} +DQS C15 C[5a](C[6]C[6]N[6])(C[5a]N[5a]H)2{1|H<1>,2|C<3>,2|C<4>} +DQS C20 C(CN[5a]CC)(H)3 +DQS C21 C(CN[5a]CC)(H)3 +DQS C24 C(CC[6]CH)(H)3 +DQS C01 C(CC[6]CH)(H)3 +DQS C02 C(C[6]C[6]2)(CH3)2(H) +DQS C03 C[6](C[6]C[5a]N[6])(C[6]N[5a,6]O)(CCCH){1|H<1>,1|N<2>,3|C<3>} +DQS C04 C[6](N[6]C[5a,6]H)(C[5a]C[5a]2)(C[6]C[6]C){1|C<3>,1|N<2>,1|O<1>,2|H<1>,2|N<3>} +DQS C06 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]H){1|H<1>,1|O<1>,2|C<3>} +DQS C07 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)(CN){1|H<1>,2|C<3>} +DQS C08 C(C[5a]C[5a,6]C[5a])(N) +DQS C16 C[5a](C[5a]C[5a]C[6])(N[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|N<3>} +DQS C18 C(N[5a]C[5a]N[5a])(CH3)3 +DQS C19 C(CN[5a]CC)(H)3 +DQS C23 C[5a](C[5a]C[5a]C[6])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>} +DQS N05 N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5a]C[6])(H){1|C<2>,1|C<4>,1|N<2>,4|C<3>} +DQS N09 N(CC[5a]) +DQS N11 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|C<3>,1|N<3>,1|O<1>} +DQS N17 N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC3){1|C<3>,1|H<1>} +DQS N22 N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>} +DQS O14 O(C[6]N[5a,6]C[6]) +DQS H1 H(C[5a]C[5a]N[5a]) +DQS H2 H(CCHH) +DQS H3 H(CCHH) +DQS H4 H(CCHH) +DQS H5 H(CCHH) +DQS H6 H(CCHH) +DQS H7 H(CCHH) +DQS H8 H(CCHH) +DQS H9 H(CCHH) +DQS H10 H(CCHH) +DQS H11 H(CCHH) +DQS H12 H(CCHH) +DQS H13 H(CCHH) +DQS H14 H(CC[6]CC) +DQS H16 H(C[5a]C[5a]N[5a]) +DQS H17 H(CCHH) +DQS H18 H(CCHH) +DQS H19 H(CCHH) +DQS H20 H(C[5a]C[5a]N[5a]) +DQS H15 H(N[6]C[5a,6]C[6]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DQS C18 C19 SINGLE n 1.523 0.0100 1.523 0.0100 -DQS C08 N09 TRIPLE n 1.149 0.0200 1.149 0.0200 -DQS C20 C18 SINGLE n 1.523 0.0100 1.523 0.0100 -DQS C21 C18 SINGLE n 1.523 0.0100 1.523 0.0100 -DQS C18 N17 SINGLE n 1.502 0.0167 1.502 0.0167 -DQS C07 C08 SINGLE n 1.420 0.0100 1.420 0.0100 -DQS C16 N17 SINGLE y 1.340 0.0100 1.340 0.0100 -DQS N17 N22 SINGLE y 1.357 0.0100 1.357 0.0100 -DQS C15 C16 DOUBLE y 1.383 0.0180 1.383 0.0180 -DQS C06 C07 DOUBLE y 1.403 0.0200 1.403 0.0200 -DQS C10 C07 SINGLE y 1.371 0.0200 1.371 0.0200 -DQS C23 N22 DOUBLE y 1.322 0.0100 1.322 0.0100 -DQS C06 N05 SINGLE y 1.361 0.0200 1.361 0.0200 -DQS C04 N05 SINGLE y 1.356 0.0161 1.356 0.0161 -DQS C15 C23 SINGLE y 1.406 0.0135 1.406 0.0135 -DQS C15 C04 SINGLE n 1.464 0.0105 1.464 0.0105 -DQS N12 C06 SINGLE y 1.396 0.0200 1.396 0.0200 -DQS C10 N11 DOUBLE y 1.315 0.0104 1.315 0.0104 -DQS C03 C04 DOUBLE y 1.390 0.0122 1.390 0.0122 -DQS N12 N11 SINGLE y 1.366 0.0181 1.366 0.0181 -DQS N12 C13 SINGLE y 1.379 0.0122 1.379 0.0122 -DQS C13 C03 SINGLE y 1.391 0.0200 1.391 0.0200 -DQS C02 C03 SINGLE n 1.522 0.0100 1.522 0.0100 -DQS C13 O14 DOUBLE n 1.228 0.0150 1.228 0.0150 -DQS C01 C02 SINGLE n 1.526 0.0116 1.526 0.0116 -DQS C24 C02 SINGLE n 1.526 0.0116 1.526 0.0116 -DQS C10 H1 SINGLE n 1.082 0.0130 0.943 0.0179 -DQS C20 H2 SINGLE n 1.089 0.0100 0.973 0.0146 -DQS C20 H3 SINGLE n 1.089 0.0100 0.973 0.0146 -DQS C20 H4 SINGLE n 1.089 0.0100 0.973 0.0146 -DQS C21 H5 SINGLE n 1.089 0.0100 0.973 0.0146 -DQS C21 H6 SINGLE n 1.089 0.0100 0.973 0.0146 -DQS C21 H7 SINGLE n 1.089 0.0100 0.973 0.0146 -DQS C24 H8 SINGLE n 1.089 0.0100 0.973 0.0141 -DQS C24 H9 SINGLE n 1.089 0.0100 0.973 0.0141 -DQS C24 H10 SINGLE n 1.089 0.0100 0.973 0.0141 -DQS C01 H11 SINGLE n 1.089 0.0100 0.973 0.0141 -DQS C01 H12 SINGLE n 1.089 0.0100 0.973 0.0141 -DQS C01 H13 SINGLE n 1.089 0.0100 0.973 0.0141 -DQS C02 H14 SINGLE n 1.089 0.0100 0.993 0.0147 -DQS C16 H16 SINGLE n 1.082 0.0130 0.942 0.0200 -DQS C19 H17 SINGLE n 1.089 0.0100 0.973 0.0146 -DQS C19 H18 SINGLE n 1.089 0.0100 0.973 0.0146 -DQS C19 H19 SINGLE n 1.089 0.0100 0.973 0.0146 -DQS C23 H20 SINGLE n 1.082 0.0130 0.939 0.0167 -DQS N05 H15 SINGLE n 1.016 0.0100 0.886 0.0200 +DQS C18 C19 SINGLE n 1.520 0.0100 1.520 0.0100 +DQS C08 N09 TRIPLE n 1.143 0.0100 1.143 0.0100 +DQS C20 C18 SINGLE n 1.520 0.0100 1.520 0.0100 +DQS C21 C18 SINGLE n 1.520 0.0100 1.520 0.0100 +DQS C18 N17 SINGLE n 1.491 0.0100 1.491 0.0100 +DQS C07 C08 SINGLE n 1.421 0.0100 1.421 0.0100 +DQS C16 N17 SINGLE y 1.341 0.0100 1.341 0.0100 +DQS N17 N22 SINGLE y 1.360 0.0113 1.360 0.0113 +DQS C15 C16 DOUBLE y 1.379 0.0128 1.379 0.0128 +DQS C06 C07 DOUBLE y 1.413 0.0200 1.413 0.0200 +DQS C10 C07 SINGLE y 1.361 0.0187 1.361 0.0187 +DQS C23 N22 DOUBLE y 1.324 0.0100 1.324 0.0100 +DQS C06 N05 SINGLE n 1.362 0.0144 1.362 0.0144 +DQS C04 N05 SINGLE n 1.386 0.0200 1.386 0.0200 +DQS C15 C23 SINGLE y 1.393 0.0199 1.393 0.0199 +DQS C15 C04 SINGLE n 1.474 0.0101 1.474 0.0101 +DQS N12 C06 SINGLE y 1.377 0.0177 1.377 0.0177 +DQS C10 N11 DOUBLE y 1.336 0.0200 1.336 0.0200 +DQS C03 C04 DOUBLE n 1.405 0.0200 1.405 0.0200 +DQS N12 N11 SINGLE y 1.380 0.0124 1.380 0.0124 +DQS N12 C13 SINGLE n 1.361 0.0200 1.361 0.0200 +DQS C13 C03 SINGLE n 1.391 0.0200 1.391 0.0200 +DQS C02 C03 SINGLE n 1.517 0.0100 1.517 0.0100 +DQS C13 O14 DOUBLE n 1.237 0.0200 1.237 0.0200 +DQS C01 C02 SINGLE n 1.521 0.0200 1.521 0.0200 +DQS C24 C02 SINGLE n 1.521 0.0200 1.521 0.0200 +DQS C10 H1 SINGLE n 1.085 0.0150 0.946 0.0200 +DQS C20 H2 SINGLE n 1.092 0.0100 0.972 0.0176 +DQS C20 H3 SINGLE n 1.092 0.0100 0.972 0.0176 +DQS C20 H4 SINGLE n 1.092 0.0100 0.972 0.0176 +DQS C21 H5 SINGLE n 1.092 0.0100 0.972 0.0176 +DQS C21 H6 SINGLE n 1.092 0.0100 0.972 0.0176 +DQS C21 H7 SINGLE n 1.092 0.0100 0.972 0.0176 +DQS C24 H8 SINGLE n 1.092 0.0100 0.972 0.0148 +DQS C24 H9 SINGLE n 1.092 0.0100 0.972 0.0148 +DQS C24 H10 SINGLE n 1.092 0.0100 0.972 0.0148 +DQS C01 H11 SINGLE n 1.092 0.0100 0.972 0.0148 +DQS C01 H12 SINGLE n 1.092 0.0100 0.972 0.0148 +DQS C01 H13 SINGLE n 1.092 0.0100 0.972 0.0148 +DQS C02 H14 SINGLE n 1.092 0.0100 0.988 0.0127 +DQS C16 H16 SINGLE n 1.085 0.0150 0.943 0.0131 +DQS C19 H17 SINGLE n 1.092 0.0100 0.972 0.0176 +DQS C19 H18 SINGLE n 1.092 0.0100 0.972 0.0176 +DQS C19 H19 SINGLE n 1.092 0.0100 0.972 0.0176 +DQS C23 H20 SINGLE n 1.085 0.0150 0.943 0.0200 +DQS N05 H15 SINGLE n 1.013 0.0120 0.883 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -128,87 +178,88 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DQS C07 C10 N11 110.501 1.50 -DQS C07 C10 H1 125.756 2.15 -DQS N11 C10 H1 123.743 1.55 -DQS C06 N12 N11 111.210 1.50 -DQS C06 N12 C13 109.471 3.00 -DQS N11 N12 C13 109.471 3.00 -DQS N12 C13 C03 119.723 3.00 -DQS N12 C13 O14 119.723 3.00 -DQS C03 C13 O14 120.555 1.87 -DQS C16 C15 C23 106.492 1.50 -DQS C16 C15 C04 125.892 2.57 -DQS C23 C15 C04 127.617 2.68 -DQS C18 C20 H2 109.550 2.04 -DQS C18 C20 H3 109.550 2.04 -DQS C18 C20 H4 109.550 2.04 -DQS H2 C20 H3 109.380 1.50 -DQS H2 C20 H4 109.380 1.50 -DQS H3 C20 H4 109.380 1.50 -DQS C18 C21 H5 109.550 2.04 -DQS C18 C21 H6 109.550 2.04 -DQS C18 C21 H7 109.550 2.04 -DQS H5 C21 H6 109.380 1.50 -DQS H5 C21 H7 109.380 1.50 -DQS H6 C21 H7 109.380 1.50 -DQS C02 C24 H8 109.488 1.50 -DQS C02 C24 H9 109.488 1.50 -DQS C02 C24 H10 109.488 1.50 -DQS H8 C24 H9 109.356 1.50 -DQS H8 C24 H10 109.356 1.50 -DQS H9 C24 H10 109.356 1.50 -DQS C02 C01 H11 109.488 1.50 -DQS C02 C01 H12 109.488 1.50 -DQS C02 C01 H13 109.488 1.50 -DQS H11 C01 H12 109.356 1.50 -DQS H11 C01 H13 109.356 1.50 -DQS H12 C01 H13 109.356 1.50 -DQS C03 C02 C01 111.900 1.60 -DQS C03 C02 C24 111.900 1.60 -DQS C03 C02 H14 107.346 1.50 -DQS C01 C02 C24 110.146 1.50 -DQS C01 C02 H14 107.585 1.50 -DQS C24 C02 H14 107.585 1.50 -DQS C04 C03 C13 118.315 1.71 -DQS C04 C03 C02 120.796 1.50 -DQS C13 C03 C02 120.890 2.33 -DQS N05 C04 C15 118.871 1.83 -DQS N05 C04 C03 119.343 1.50 -DQS C15 C04 C03 121.787 2.33 -DQS C07 C06 N05 131.422 1.93 -DQS C07 C06 N12 108.350 1.50 -DQS N05 C06 N12 120.245 2.04 -DQS C08 C07 C06 126.382 2.25 -DQS C08 C07 C10 127.628 1.90 -DQS C06 C07 C10 105.990 1.50 -DQS N09 C08 C07 178.257 1.50 -DQS N17 C16 C15 107.587 1.50 -DQS N17 C16 H16 126.421 2.21 -DQS C15 C16 H16 125.992 1.50 -DQS C19 C18 C20 110.247 1.50 -DQS C19 C18 C21 110.247 1.50 -DQS C19 C18 N17 108.635 1.50 -DQS C20 C18 C21 110.247 1.50 -DQS C20 C18 N17 108.635 1.50 -DQS C21 C18 N17 108.635 1.50 -DQS C18 C19 H17 109.550 2.04 -DQS C18 C19 H18 109.550 2.04 -DQS C18 C19 H19 109.550 2.04 -DQS H17 C19 H18 109.380 1.50 -DQS H17 C19 H19 109.380 1.50 -DQS H18 C19 H19 109.380 1.50 -DQS N22 C23 C15 109.837 1.50 -DQS N22 C23 H20 123.596 2.33 -DQS C15 C23 H20 126.567 3.00 -DQS C06 N05 C04 119.400 2.03 -DQS C06 N05 H15 121.372 3.00 -DQS C04 N05 H15 119.229 2.36 -DQS C10 N11 N12 104.585 1.50 -DQS C18 N17 C16 127.971 2.34 -DQS C18 N17 N22 120.992 1.68 -DQS C16 N17 N22 111.036 1.50 -DQS N17 N22 C23 105.048 1.50 +DQS C07 C10 N11 109.356 3.00 +DQS C07 C10 H1 125.644 3.00 +DQS N11 C10 H1 125.000 1.50 +DQS C06 N12 N11 109.871 2.47 +DQS C06 N12 C13 121.007 3.00 +DQS N11 N12 C13 129.122 3.00 +DQS N12 C13 C03 120.098 3.00 +DQS N12 C13 O14 120.291 1.60 +DQS C03 C13 O14 119.611 3.00 +DQS C16 C15 C23 107.755 3.00 +DQS C16 C15 C04 129.479 3.00 +DQS C23 C15 C04 122.766 2.28 +DQS C18 C20 H2 109.480 1.78 +DQS C18 C20 H3 109.480 1.78 +DQS C18 C20 H4 109.480 1.78 +DQS H2 C20 H3 109.367 1.50 +DQS H2 C20 H4 109.367 1.50 +DQS H3 C20 H4 109.367 1.50 +DQS C18 C21 H5 109.480 1.78 +DQS C18 C21 H6 109.480 1.78 +DQS C18 C21 H7 109.480 1.78 +DQS H5 C21 H6 109.367 1.50 +DQS H5 C21 H7 109.367 1.50 +DQS H6 C21 H7 109.367 1.50 +DQS C02 C24 H8 109.610 1.50 +DQS C02 C24 H9 109.610 1.50 +DQS C02 C24 H10 109.610 1.50 +DQS H8 C24 H9 109.348 1.81 +DQS H8 C24 H10 109.348 1.81 +DQS H9 C24 H10 109.348 1.81 +DQS C02 C01 H11 109.610 1.50 +DQS C02 C01 H12 109.610 1.50 +DQS C02 C01 H13 109.610 1.50 +DQS H11 C01 H12 109.348 1.81 +DQS H11 C01 H13 109.348 1.81 +DQS H12 C01 H13 109.348 1.81 +DQS C03 C02 C01 112.135 1.80 +DQS C03 C02 C24 112.135 1.80 +DQS C03 C02 H14 107.066 1.50 +DQS C01 C02 C24 110.182 1.50 +DQS C01 C02 H14 107.500 1.50 +DQS C24 C02 H14 107.500 1.50 +DQS C04 C03 C13 119.283 3.00 +DQS C04 C03 C02 120.839 1.74 +DQS C13 C03 C02 119.878 3.00 +DQS N05 C04 C15 117.554 3.00 +DQS N05 C04 C03 119.571 1.71 +DQS C15 C04 C03 122.876 3.00 +DQS C07 C06 N05 132.229 3.00 +DQS C07 C06 N12 107.396 1.50 +DQS N05 C06 N12 120.375 1.52 +DQS C08 C07 C06 125.612 3.00 +DQS C08 C07 C10 127.132 3.00 +DQS C06 C07 C10 107.256 3.00 +DQS N09 C08 C07 180.000 3.00 +DQS N17 C16 C15 107.415 1.50 +DQS N17 C16 H16 126.570 3.00 +DQS C15 C16 H16 126.015 1.50 +DQS C19 C18 C20 110.239 1.85 +DQS C19 C18 C21 110.239 1.85 +DQS C19 C18 N17 108.632 1.50 +DQS C20 C18 C21 110.239 1.85 +DQS C20 C18 N17 108.632 1.50 +DQS C21 C18 N17 108.632 1.50 +DQS C18 C19 H17 109.480 1.78 +DQS C18 C19 H18 109.480 1.78 +DQS C18 C19 H19 109.480 1.78 +DQS H17 C19 H18 109.367 1.50 +DQS H17 C19 H19 109.367 1.50 +DQS H18 C19 H19 109.367 1.50 +DQS N22 C23 C15 109.332 3.00 +DQS N22 C23 H20 124.663 3.00 +DQS C15 C23 H20 126.005 3.00 +DQS C06 N05 C04 119.666 2.68 +DQS C06 N05 H15 121.148 1.50 +DQS C04 N05 H15 119.186 3.00 +DQS C10 N11 N12 106.121 3.00 +DQS C18 N17 C16 128.678 3.00 +DQS C18 N17 N22 120.597 1.50 +DQS C16 N17 N22 110.725 1.50 +DQS N17 N22 C23 104.773 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -219,30 +270,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DQS const_sp2_sp2_7 C08 C07 C10 N11 180.000 5.0 2 -DQS const_31 C07 C10 N11 N12 0.000 10.0 2 -DQS sp2_sp2_7 C15 C04 N05 C06 180.000 5.0 2 -DQS const_12 N05 C06 C07 C08 0.000 10.0 2 -DQS sp2_sp2_3 C07 C06 N05 C04 180.000 5.0 2 -DQS other_tor_1 N09 C08 C07 C06 90.000 10.0 1 -DQS const_20 C15 C16 N17 C18 180.000 10.0 2 -DQS sp3_sp3_4 C20 C18 C19 H17 60.000 10.0 3 -DQS sp2_sp3_2 C16 N17 C18 C19 -90.000 10.0 6 -DQS const_25 C15 C23 N22 N17 0.000 10.0 2 -DQS const_sp2_sp2_1 C07 C06 N12 N11 0.000 5.0 2 -DQS sp2_sp2_23 O14 C13 N12 C06 180.000 5.0 2 -DQS const_13 C10 N11 N12 C06 0.000 10.0 2 -DQS const_24 C18 N17 N22 C23 180.000 10.0 2 -DQS sp2_sp2_16 C02 C03 C13 O14 0.000 5.0 2 -DQS sp2_sp2_17 N05 C04 C15 C16 180.000 5.0 2 -DQS const_15 C23 C15 C16 N17 0.000 10.0 2 -DQS const_27 C16 C15 C23 N22 0.000 10.0 2 -DQS sp3_sp3_10 C19 C18 C20 H2 180.000 10.0 3 -DQS sp3_sp3_22 C19 C18 C21 H5 60.000 10.0 3 -DQS sp3_sp3_37 C01 C02 C24 H8 180.000 10.0 3 -DQS sp3_sp3_29 H11 C01 C02 C24 -60.000 10.0 3 -DQS sp2_sp3_8 C04 C03 C02 C01 -90.000 10.0 6 -DQS sp2_sp2_11 C02 C03 C04 N05 180.000 5.0 2 +DQS const_0 C08 C07 C10 N11 180.000 0.0 1 +DQS const_1 C07 C10 N11 N12 0.000 0.0 1 +DQS sp2_sp2_1 C15 C04 N05 C06 180.000 5.0 1 +DQS const_2 N05 C06 C07 C08 0.000 0.0 1 +DQS sp2_sp2_2 C07 C06 N05 C04 180.000 5.0 1 +DQS const_3 C15 C16 N17 C18 180.000 0.0 1 +DQS sp3_sp3_1 C20 C18 C19 H17 60.000 10.0 3 +DQS sp2_sp3_1 C16 N17 C18 C19 -90.000 20.0 6 +DQS const_4 C15 C23 N22 N17 0.000 0.0 1 +DQS const_5 C07 C06 N12 N11 0.000 0.0 1 +DQS sp2_sp2_3 O14 C13 N12 C06 180.000 5.0 1 +DQS const_6 C10 N11 N12 C06 0.000 0.0 1 +DQS const_7 C18 N17 N22 C23 180.000 0.0 1 +DQS sp2_sp2_4 C02 C03 C13 O14 0.000 5.0 1 +DQS sp2_sp2_5 N05 C04 C15 C16 180.000 5.0 2 +DQS const_8 C23 C15 C16 N17 0.000 0.0 1 +DQS const_9 C16 C15 C23 N22 0.000 0.0 1 +DQS sp3_sp3_2 C19 C18 C20 H2 180.000 10.0 3 +DQS sp3_sp3_3 C19 C18 C21 H5 60.000 10.0 3 +DQS sp3_sp3_4 C01 C02 C24 H8 180.000 10.0 3 +DQS sp3_sp3_5 H11 C01 C02 C24 -60.000 10.0 3 +DQS sp2_sp3_2 C04 C03 C02 C01 -90.000 20.0 6 +DQS sp2_sp2_6 C02 C03 C04 N05 180.000 5.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -251,56 +302,91 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -DQS chir_1 C02 C03 C01 C24 both -DQS chir_2 C18 N17 C19 C20 both +DQS chir_1 C02 C03 C01 C24 both +DQS chir_2 C18 N17 C19 C20 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DQS plan-1 C02 0.020 -DQS plan-1 C03 0.020 -DQS plan-1 C04 0.020 -DQS plan-1 C06 0.020 -DQS plan-1 C07 0.020 -DQS plan-1 C08 0.020 -DQS plan-1 C10 0.020 -DQS plan-1 C13 0.020 -DQS plan-1 C15 0.020 -DQS plan-1 H1 0.020 -DQS plan-1 H15 0.020 -DQS plan-1 N05 0.020 -DQS plan-1 N11 0.020 -DQS plan-1 N12 0.020 -DQS plan-1 O14 0.020 -DQS plan-2 C04 0.020 -DQS plan-2 C15 0.020 -DQS plan-2 C16 0.020 -DQS plan-2 C18 0.020 -DQS plan-2 C23 0.020 -DQS plan-2 H16 0.020 -DQS plan-2 H20 0.020 -DQS plan-2 N17 0.020 -DQS plan-2 N22 0.020 +DQS plan-1 C06 0.020 +DQS plan-1 C07 0.020 +DQS plan-1 C08 0.020 +DQS plan-1 C10 0.020 +DQS plan-1 C13 0.020 +DQS plan-1 H1 0.020 +DQS plan-1 N05 0.020 +DQS plan-1 N11 0.020 +DQS plan-1 N12 0.020 +DQS plan-2 C04 0.020 +DQS plan-2 C15 0.020 +DQS plan-2 C16 0.020 +DQS plan-2 C18 0.020 +DQS plan-2 C23 0.020 +DQS plan-2 H16 0.020 +DQS plan-2 H20 0.020 +DQS plan-2 N17 0.020 +DQS plan-2 N22 0.020 +DQS plan-3 C03 0.020 +DQS plan-3 C13 0.020 +DQS plan-3 N12 0.020 +DQS plan-3 O14 0.020 +DQS plan-4 C02 0.020 +DQS plan-4 C03 0.020 +DQS plan-4 C04 0.020 +DQS plan-4 C13 0.020 +DQS plan-5 C03 0.020 +DQS plan-5 C04 0.020 +DQS plan-5 C15 0.020 +DQS plan-5 N05 0.020 +DQS plan-6 C04 0.020 +DQS plan-6 C06 0.020 +DQS plan-6 H15 0.020 +DQS plan-6 N05 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DQS ring-1 C10 YES +DQS ring-1 N12 YES +DQS ring-1 C06 YES +DQS ring-1 C07 YES +DQS ring-1 N11 YES +DQS ring-2 N12 NO +DQS ring-2 C13 NO +DQS ring-2 C03 NO +DQS ring-2 C04 NO +DQS ring-2 C06 NO +DQS ring-2 N05 NO +DQS ring-3 C15 YES +DQS ring-3 C16 YES +DQS ring-3 C23 YES +DQS ring-3 N17 YES +DQS ring-3 N22 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -DQS SMILES ACDLabs 12.01 c3nn2C(=O)C(C(C)C)=C(c1cnn(c1)C(C)(C)C)Nc2c3C#N -DQS InChI InChI 1.03 InChI=1S/C17H20N6O/c1-10(2)13-14(12-8-19-22(9-12)17(3,4)5)21-15-11(6-18)7-20-23(15)16(13)24/h7-10,21H,1-5H3 -DQS InChIKey InChI 1.03 KRXWJZIHQRIGSJ-UHFFFAOYSA-N -DQS SMILES_CANONICAL CACTVS 3.385 CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(c3)C(C)(C)C -DQS SMILES CACTVS 3.385 CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(c3)C(C)(C)C -DQS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn(c3)C(C)(C)C -DQS SMILES "OpenEye OEToolkits" 2.0.6 CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn(c3)C(C)(C)C +DQS SMILES ACDLabs 12.01 "c3nn2C(=O)C(C(C)C)=C(c1cnn(c1)C(C)(C)C)Nc2c3C#N" +DQS InChI InChI 1.03 "InChI=1S/C17H20N6O/c1-10(2)13-14(12-8-19-22(9-12)17(3,4)5)21-15-11(6-18)7-20-23(15)16(13)24/h7-10,21H,1-5H3" +DQS InChIKey InChI 1.03 KRXWJZIHQRIGSJ-UHFFFAOYSA-N +DQS SMILES_CANONICAL CACTVS 3.385 "CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(c3)C(C)(C)C" +DQS SMILES CACTVS 3.385 "CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(c3)C(C)(C)C" +DQS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn(c3)C(C)(C)C" +DQS SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn(c3)C(C)(C)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DQS acedrg 243 "dictionary generator" -DQS acedrg_database 11 "data source" -DQS rdkit 2017.03.2 "Chemoinformatics tool" -DQS refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DQS acedrg 326 "dictionary generator" +DQS acedrg_database 12 "data source" +DQS rdkit 2023.03.3 "Chemoinformatics tool" +DQS servalcat 0.4.120 'optimization tool' diff --git a/d/DR8.cif b/d/DR8.cif index 33fab705d..5ee396c99 100644 --- a/d/DR8.cif +++ b/d/DR8.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,74 +7,104 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DR8 DR8 N,N,N-TRIMETHYLHEPTA-1,3,5-TRIYN-1-AMINIUM NON-POLYMER 23 11 . -# +DR8 DR8 N,N,N-TRIMETHYLHEPTA-1,3,5-TRIYN-1-AMINIUM NON-POLYMER 23 11 . + data_comp_DR8 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DR8 CAJ C CH3 0 11.540 53.287 11.008 -DR8 CAI C CSP 0 12.346 52.608 12.030 -DR8 CAH C CSP 0 13.002 52.058 12.861 -DR8 CAG C CSP 0 13.796 51.376 13.850 -DR8 CAF C CSP 0 14.238 50.012 13.622 -DR8 CAE C CSP 0 14.973 49.479 14.743 -DR8 CAD C CSP 0 15.678 49.003 15.600 -DR8 NAC N NT 1 16.551 48.318 16.610 -DR8 CAK C CH3 0 17.939 48.844 16.468 -DR8 CAA C CH3 0 16.045 48.629 17.978 -DR8 CAB C CH3 0 16.546 46.831 16.389 -DR8 HAJ1 H H 0 12.126 53.769 10.403 -DR8 HAJ2 H H 0 10.932 53.910 11.438 -DR8 HAJ3 H H 0 11.030 52.628 10.510 -DR8 HAK1 H H 0 18.298 48.577 15.603 -DR8 HAK2 H H 0 18.497 48.482 17.180 -DR8 HAK3 H H 0 17.923 49.817 16.529 -DR8 HAA1 H H 0 15.107 48.373 18.042 -DR8 HAA2 H H 0 16.134 49.585 18.145 -DR8 HAA3 H H 0 16.565 48.132 18.634 -DR8 HAB1 H H 0 17.414 46.459 16.633 -DR8 HAB2 H H 0 16.368 46.643 15.448 -DR8 HAB3 H H 0 15.852 46.419 16.938 +DR8 CAJ CAJ C CH3 0 6.609 0.728 1.329 +DR8 CAI CAI C CSP 0 5.181 0.572 1.030 +DR8 CAH CAH C CSP 0 4.017 0.445 0.787 +DR8 CAG CAG C CSP 0 2.687 0.301 0.509 +DR8 CAF CAF C CSP 0 1.320 0.153 0.225 +DR8 CAE CAE C CSP 0 -0.010 0.009 -0.051 +DR8 CAD CAD C CSP 0 -1.183 -0.116 -0.293 +DR8 NAC NAC N NT 1 -2.661 -0.274 -0.596 +DR8 CAK CAK C CH3 0 -2.958 -1.748 -0.537 +DR8 CAA CAA C CH3 0 -2.886 0.316 -1.962 +DR8 CAB CAB C CH3 0 -3.384 0.495 0.481 +DR8 HAJ1 HAJ1 H H 0 6.719 1.167 2.188 +DR8 HAJ2 HAJ2 H H 0 7.032 1.265 0.641 +DR8 HAJ3 HAJ3 H H 0 7.035 -0.144 1.361 +DR8 HAK1 HAK1 H H 0 -3.904 -1.901 -0.722 +DR8 HAK2 HAK2 H H 0 -2.740 -2.090 0.349 +DR8 HAK3 HAK3 H H 0 -2.418 -2.215 -1.200 +DR8 HAA1 HAA1 H H 0 -2.623 1.254 -1.960 +DR8 HAA2 HAA2 H H 0 -3.828 0.242 -2.203 +DR8 HAA3 HAA3 H H 0 -2.345 -0.164 -2.616 +DR8 HAB1 HAB1 H H 0 -4.348 0.433 0.341 +DR8 HAB2 HAB2 H H 0 -3.113 1.431 0.453 +DR8 HAB3 HAB3 H H 0 -3.158 0.125 1.354 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DR8 CAJ C(CC)(H)3 +DR8 CAI C(CH3)(CC) +DR8 CAH C(CC)2 +DR8 CAG C(CC)2 +DR8 CAF C(CC)2 +DR8 CAE C(CC)(CN) +DR8 CAD C(NC3)(CC) +DR8 NAC N(CH3)3(CC) +DR8 CAK C(NC3)(H)3 +DR8 CAA C(NC3)(H)3 +DR8 CAB C(NC3)(H)3 +DR8 HAJ1 H(CCHH) +DR8 HAJ2 H(CCHH) +DR8 HAJ3 H(CCHH) +DR8 HAK1 H(CHHN) +DR8 HAK2 H(CHHN) +DR8 HAK3 H(CHHN) +DR8 HAA1 H(CHHN) +DR8 HAA2 H(CHHN) +DR8 HAA3 H(CHHN) +DR8 HAB1 H(CHHN) +DR8 HAB2 H(CHHN) +DR8 HAB3 H(CHHN) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DR8 CAJ CAI SINGLE n 1.468 0.0187 1.468 0.0187 -DR8 CAI CAH TRIPLE n 1.193 0.0100 1.193 0.0100 -DR8 CAH CAG SINGLE n 1.438 0.0200 1.438 0.0200 -DR8 CAG CAF TRIPLE n 1.451 0.0200 1.451 0.0200 -DR8 CAF CAE SINGLE n 1.438 0.0200 1.438 0.0200 -DR8 CAE CAD TRIPLE n 1.200 0.0200 1.200 0.0200 -DR8 CAD NAC SINGLE n 1.498 0.0200 1.498 0.0200 -DR8 NAC CAK SINGLE n 1.488 0.0174 1.488 0.0174 -DR8 NAC CAA SINGLE n 1.488 0.0174 1.488 0.0174 -DR8 NAC CAB SINGLE n 1.488 0.0174 1.488 0.0174 -DR8 CAJ HAJ1 SINGLE n 1.089 0.0100 0.971 0.0200 -DR8 CAJ HAJ2 SINGLE n 1.089 0.0100 0.971 0.0200 -DR8 CAJ HAJ3 SINGLE n 1.089 0.0100 0.971 0.0200 -DR8 CAK HAK1 SINGLE n 1.089 0.0100 0.974 0.0200 -DR8 CAK HAK2 SINGLE n 1.089 0.0100 0.974 0.0200 -DR8 CAK HAK3 SINGLE n 1.089 0.0100 0.974 0.0200 -DR8 CAA HAA1 SINGLE n 1.089 0.0100 0.974 0.0200 -DR8 CAA HAA2 SINGLE n 1.089 0.0100 0.974 0.0200 -DR8 CAA HAA3 SINGLE n 1.089 0.0100 0.974 0.0200 -DR8 CAB HAB1 SINGLE n 1.089 0.0100 0.974 0.0200 -DR8 CAB HAB2 SINGLE n 1.089 0.0100 0.974 0.0200 -DR8 CAB HAB3 SINGLE n 1.089 0.0100 0.974 0.0200 +DR8 CAJ CAI SINGLE n 1.467 0.0200 1.467 0.0200 +DR8 CAI CAH TRIPLE n 1.196 0.0142 1.196 0.0142 +DR8 CAH CAG SINGLE n 1.366 0.0200 1.366 0.0200 +DR8 CAG CAF TRIPLE n 1.404 0.0200 1.404 0.0200 +DR8 CAF CAE SINGLE n 1.366 0.0200 1.366 0.0200 +DR8 CAE CAD TRIPLE n 1.204 0.0200 1.204 0.0200 +DR8 CAD NAC SINGLE n 1.520 0.0200 1.520 0.0200 +DR8 NAC CAK SINGLE n 1.488 0.0151 1.488 0.0151 +DR8 NAC CAA SINGLE n 1.488 0.0151 1.488 0.0151 +DR8 NAC CAB SINGLE n 1.488 0.0151 1.488 0.0151 +DR8 CAJ HAJ1 SINGLE n 1.092 0.0100 0.971 0.0200 +DR8 CAJ HAJ2 SINGLE n 1.092 0.0100 0.971 0.0200 +DR8 CAJ HAJ3 SINGLE n 1.092 0.0100 0.971 0.0200 +DR8 CAK HAK1 SINGLE n 1.092 0.0100 0.972 0.0200 +DR8 CAK HAK2 SINGLE n 1.092 0.0100 0.972 0.0200 +DR8 CAK HAK3 SINGLE n 1.092 0.0100 0.972 0.0200 +DR8 CAA HAA1 SINGLE n 1.092 0.0100 0.972 0.0200 +DR8 CAA HAA2 SINGLE n 1.092 0.0100 0.972 0.0200 +DR8 CAA HAA3 SINGLE n 1.092 0.0100 0.972 0.0200 +DR8 CAB HAB1 SINGLE n 1.092 0.0100 0.972 0.0200 +DR8 CAB HAB2 SINGLE n 1.092 0.0100 0.972 0.0200 +DR8 CAB HAB3 SINGLE n 1.092 0.0100 0.972 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -83,42 +112,43 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DR8 CAI CAJ HAJ1 109.248 1.73 -DR8 CAI CAJ HAJ2 109.248 1.73 -DR8 CAI CAJ HAJ3 109.248 1.73 -DR8 HAJ1 CAJ HAJ2 109.163 2.69 -DR8 HAJ1 CAJ HAJ3 109.163 2.69 -DR8 HAJ2 CAJ HAJ3 109.163 2.69 -DR8 CAJ CAI CAH 180.000 3.00 -DR8 CAI CAH CAG 180.000 3.00 -DR8 CAH CAG CAF 120.579 3.00 -DR8 CAG CAF CAE 111.639 3.00 -DR8 CAF CAE CAD 180.000 3.00 -DR8 CAE CAD NAC 180.000 3.00 -DR8 CAD NAC CAK 110.693 3.00 -DR8 CAD NAC CAA 110.693 3.00 -DR8 CAD NAC CAB 110.693 3.00 -DR8 CAK NAC CAA 109.654 1.50 -DR8 CAK NAC CAB 109.654 1.50 -DR8 CAA NAC CAB 109.654 1.50 -DR8 NAC CAK HAK1 109.333 1.50 -DR8 NAC CAK HAK2 109.333 1.50 -DR8 NAC CAK HAK3 109.333 1.50 -DR8 HAK1 CAK HAK2 109.693 1.55 -DR8 HAK1 CAK HAK3 109.693 1.55 -DR8 HAK2 CAK HAK3 109.693 1.55 -DR8 NAC CAA HAA1 109.333 1.50 -DR8 NAC CAA HAA2 109.333 1.50 -DR8 NAC CAA HAA3 109.333 1.50 -DR8 HAA1 CAA HAA2 109.693 1.55 -DR8 HAA1 CAA HAA3 109.693 1.55 -DR8 HAA2 CAA HAA3 109.693 1.55 -DR8 NAC CAB HAB1 109.333 1.50 -DR8 NAC CAB HAB2 109.333 1.50 -DR8 NAC CAB HAB3 109.333 1.50 -DR8 HAB1 CAB HAB2 109.693 1.55 -DR8 HAB1 CAB HAB3 109.693 1.55 -DR8 HAB2 CAB HAB3 109.693 1.55 +DR8 CAI CAJ HAJ1 109.610 3.00 +DR8 CAI CAJ HAJ2 109.610 3.00 +DR8 CAI CAJ HAJ3 109.610 3.00 +DR8 HAJ1 CAJ HAJ2 108.952 3.00 +DR8 HAJ1 CAJ HAJ3 108.952 3.00 +DR8 HAJ2 CAJ HAJ3 108.952 3.00 +DR8 CAJ CAI CAH 180.000 3.00 +DR8 CAI CAH CAG 180.000 3.00 +DR8 CAH CAG CAF 180.000 3.00 +DR8 CAG CAF CAE 180.000 3.00 +DR8 CAF CAE CAD 180.000 3.00 +DR8 CAE CAD NAC 180.000 3.00 +DR8 CAD NAC CAK 110.442 3.00 +DR8 CAD NAC CAA 110.442 3.00 +DR8 CAD NAC CAB 110.442 3.00 +DR8 CAK NAC CAA 109.974 3.00 +DR8 CAK NAC CAB 109.974 3.00 +DR8 CAA NAC CAB 109.974 3.00 +DR8 NAC CAK HAK1 109.232 1.50 +DR8 NAC CAK HAK2 109.232 1.50 +DR8 NAC CAK HAK3 109.232 1.50 +DR8 HAK1 CAK HAK2 109.614 1.83 +DR8 HAK1 CAK HAK3 109.614 1.83 +DR8 HAK2 CAK HAK3 109.614 1.83 +DR8 NAC CAA HAA1 109.232 1.50 +DR8 NAC CAA HAA2 109.232 1.50 +DR8 NAC CAA HAA3 109.232 1.50 +DR8 HAA1 CAA HAA2 109.614 1.83 +DR8 HAA1 CAA HAA3 109.614 1.83 +DR8 HAA2 CAA HAA3 109.614 1.83 +DR8 NAC CAB HAB1 109.232 1.50 +DR8 NAC CAB HAB2 109.232 1.50 +DR8 NAC CAB HAB3 109.232 1.50 +DR8 HAB1 CAB HAB2 109.614 1.83 +DR8 HAB1 CAB HAB3 109.614 1.83 +DR8 HAB2 CAB HAB3 109.614 1.83 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -129,15 +159,10 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DR8 sp3_sp3_1 CAH CAI CAJ HAJ1 180.000 10.0 3 -DR8 other_tor_1 CAG CAH CAI CAJ 180.000 10.0 1 -DR8 other_tor_2 CAF CAG CAH CAI 180.000 10.0 1 -DR8 other_tor_3 CAE CAF CAG CAH 180.000 10.0 1 -DR8 other_tor_4 CAD CAE CAF CAG 180.000 10.0 1 -DR8 other_tor_5 NAC CAD CAE CAF 180.000 10.0 1 -DR8 sp3_sp3_22 HAB1 CAB NAC CAD 180.000 10.0 3 -DR8 sp3_sp3_4 HAK1 CAK NAC CAD 180.000 10.0 3 -DR8 sp3_sp3_14 HAA1 CAA NAC CAD -60.000 10.0 3 +DR8 sp3_sp3_1 HAB1 CAB NAC CAD 180.000 10.0 3 +DR8 sp3_sp3_2 HAK1 CAK NAC CAD 180.000 10.0 3 +DR8 sp3_sp3_3 HAA1 CAA NAC CAD -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -146,26 +171,28 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -DR8 chir_1 NAC CAD CAK CAA both +DR8 chir_1 NAC CAD CAK CAA both + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -DR8 SMILES ACDLabs 10.04 C(C#CC#C[N+](C)(C)C)#CC -DR8 SMILES_CANONICAL CACTVS 3.341 CC#CC#CC#C[N+](C)(C)C -DR8 SMILES CACTVS 3.341 CC#CC#CC#C[N+](C)(C)C -DR8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC#CC#CC#C[N+](C)(C)C -DR8 SMILES "OpenEye OEToolkits" 1.5.0 CC#CC#CC#C[N+](C)(C)C -DR8 InChI InChI 1.03 InChI=1S/C10H12N/c1-5-6-7-8-9-10-11(2,3)4/h1-4H3/q+1 -DR8 InChIKey InChI 1.03 AKYJILYZPCHMQA-UHFFFAOYSA-N +DR8 SMILES ACDLabs 10.04 "C(C#CC#C[N+](C)(C)C)#CC" +DR8 SMILES_CANONICAL CACTVS 3.341 "CC#CC#CC#C[N+](C)(C)C" +DR8 SMILES CACTVS 3.341 "CC#CC#CC#C[N+](C)(C)C" +DR8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC#CC#CC#C[N+](C)(C)C" +DR8 SMILES "OpenEye OEToolkits" 1.5.0 "CC#CC#CC#C[N+](C)(C)C" +DR8 InChI InChI 1.03 "InChI=1S/C10H12N/c1-5-6-7-8-9-10-11(2,3)4/h1-4H3/q+1" +DR8 InChIKey InChI 1.03 AKYJILYZPCHMQA-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DR8 acedrg 243 "dictionary generator" -DR8 acedrg_database 11 "data source" -DR8 rdkit 2017.03.2 "Chemoinformatics tool" -DR8 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DR8 acedrg 326 "dictionary generator" +DR8 acedrg_database 12 "data source" +DR8 rdkit 2023.03.3 "Chemoinformatics tool" +DR8 servalcat 0.4.120 'optimization tool' diff --git a/d/DS5.cif b/d/DS5.cif index a2e71fc29..bb0b4df62 100644 --- a/d/DS5.cif +++ b/d/DS5.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,172 +7,250 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DS5 DS5 "(4S)-4-hydroxy-5-[2-methyl-4-(3-{3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-yn-1-yl]phenyl}pentan-3-yl)phenoxy]pentanoic acid" NON-POLYMER 71 40 . -# +DS5 DS5 "(4S)-4-hydroxy-5-[2-methyl-4-(3-{3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-yn-1-yl]phenyl}pentan-3-yl)phenoxy]pentanoic acid" NON-POLYMER 71 40 . + data_comp_DS5 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DS5 C1 C CR6 0 13.877 19.181 33.535 -DS5 O1 O OH1 0 4.401 25.773 33.023 -DS5 C2 C CR6 0 12.632 19.327 34.159 -DS5 O2 O O2 0 14.121 17.933 33.013 -DS5 C3 C CR16 0 12.317 20.568 34.715 -DS5 C4 C CR6 0 13.163 21.683 34.660 -DS5 C5 C CR16 0 14.400 21.474 34.047 -DS5 C6 C CR16 0 14.753 20.260 33.480 -DS5 C7 C CT 0 12.772 23.038 35.314 -DS5 C8 C CR6 0 11.266 23.378 35.123 -DS5 C9 C CR16 0 10.518 24.046 36.104 -DS5 C10 C CR6 0 9.170 24.375 35.939 -DS5 C11 C CH3 0 8.428 25.069 37.055 -DS5 C12 C CR6 0 8.540 24.051 34.724 -DS5 C13 C CSP 0 7.154 24.371 34.499 -DS5 C14 C CSP 0 5.997 24.621 34.368 -DS5 C15 C CT 0 4.567 24.890 34.146 -DS5 C16 C CT 0 3.837 23.590 33.823 -DS5 C17 C CT 0 3.989 25.627 35.348 -DS5 C18 C CR16 0 9.271 23.409 33.723 -DS5 C20 C CH2 0 13.194 22.916 36.810 -DS5 C26 C CH1 0 15.347 16.189 31.936 -DS5 C27 C CH2 0 14.292 15.939 30.862 -DS5 C28 C CH2 0 14.362 14.569 30.200 -DS5 C29 C C 0 13.493 13.496 30.836 -DS5 C22 C CH2 0 13.555 24.256 34.740 -DS5 C21 C CH3 0 12.486 21.854 37.655 -DS5 C23 C CH3 0 13.401 24.546 33.245 -DS5 C19 C CR16 0 10.607 23.096 33.920 -DS5 C24 C CH3 0 11.665 18.177 34.231 -DS5 C25 C CH2 0 15.368 17.640 32.366 -DS5 F1 F F 0 4.342 22.995 32.748 -DS5 F2 F F 0 3.915 22.714 34.819 -DS5 F3 F F 0 2.546 23.788 33.579 -DS5 F4 F F 0 2.704 25.923 35.182 -DS5 F5 F F 0 4.082 24.913 36.464 -DS5 F6 F F 0 4.617 26.776 35.572 -DS5 O3 O OH1 0 15.102 15.347 33.064 -DS5 O5 O O 0 12.895 12.700 30.086 -DS5 O4 O OC -1 13.418 13.457 32.081 -DS5 H1 H H 0 4.897 25.520 32.379 -DS5 H2 H H 0 11.476 20.660 35.136 -DS5 H3 H H 0 15.015 22.182 33.990 -DS5 H4 H H 0 15.592 20.171 33.062 -DS5 H5 H H 0 10.930 24.264 36.921 -DS5 H6 H H 0 9.021 25.206 37.812 -DS5 H7 H H 0 7.675 24.523 37.333 -DS5 H8 H H 0 8.104 25.929 36.743 -DS5 H9 H H 0 8.856 23.189 32.908 -DS5 H10 H H 0 13.076 23.790 37.239 -DS5 H11 H H 0 14.157 22.721 36.828 -DS5 H12 H H 0 16.238 15.960 31.566 -DS5 H13 H H 0 14.387 16.626 30.169 -DS5 H14 H H 0 13.404 16.050 31.263 -DS5 H15 H H 0 15.293 14.258 30.213 -DS5 H16 H H 0 14.098 14.661 29.259 -DS5 H17 H H 0 14.508 24.136 34.940 -DS5 H18 H H 0 13.262 25.054 35.232 -DS5 H19 H H 0 12.544 22.097 38.595 -DS5 H20 H H 0 12.918 20.992 37.520 -DS5 H21 H H 0 11.551 21.786 37.399 -DS5 H22 H H 0 14.162 25.067 32.936 -DS5 H23 H H 0 12.584 25.054 33.097 -DS5 H24 H H 0 13.356 23.716 32.743 -DS5 H25 H H 0 11.075 22.663 33.226 -DS5 H26 H H 0 10.857 18.454 34.693 -DS5 H27 H H 0 12.072 17.439 34.712 -DS5 H28 H H 0 11.437 17.887 33.332 -DS5 H29 H H 0 16.111 17.794 32.986 -DS5 H30 H H 0 15.484 18.219 31.586 -DS5 H31 H H 0 14.345 15.527 33.402 +DS5 C1 C1 C CR6 0 13.907 19.105 33.574 +DS5 O1 O1 O OH1 0 4.472 25.902 32.908 +DS5 C2 C2 C CR6 0 12.657 19.286 34.168 +DS5 O2 O2 O O 0 14.107 17.825 33.110 +DS5 C3 C3 C CR16 0 12.345 20.546 34.673 +DS5 C4 C4 C CR6 0 13.189 21.662 34.609 +DS5 C5 C5 C CR16 0 14.431 21.406 34.023 +DS5 C6 C6 C CR16 0 14.788 20.176 33.501 +DS5 C7 C7 C CT 0 12.781 23.049 35.214 +DS5 C8 C8 C CR6 0 11.271 23.435 35.047 +DS5 C9 C9 C CR16 0 10.572 24.225 35.977 +DS5 C10 C10 C CR6 0 9.238 24.587 35.837 +DS5 C11 C11 C CH3 0 8.561 25.416 36.903 +DS5 C12 C12 C CR6 0 8.550 24.173 34.689 +DS5 C13 C13 C CSP 0 7.171 24.519 34.483 +DS5 C14 C14 C CSP 0 6.018 24.783 34.308 +DS5 C15 C15 C CT 0 4.587 25.092 34.089 +DS5 C16 C16 C CT 0 3.817 23.786 33.861 +DS5 C17 C17 C CT 0 4.054 25.895 35.281 +DS5 C18 C18 C CR16 0 9.217 23.410 33.734 +DS5 C20 C20 C CH2 0 13.318 22.971 36.692 +DS5 C26 C26 C CH1 0 15.227 15.918 32.088 +DS5 C27 C27 C CH2 0 14.233 15.611 30.967 +DS5 C28 C28 C CH2 0 14.346 14.255 30.262 +DS5 C29 C29 C C 0 13.706 13.092 30.999 +DS5 C22 C22 C CH2 0 13.535 24.301 34.624 +DS5 C21 C21 C CH3 0 12.649 22.001 37.683 +DS5 C23 C23 C CH3 0 13.416 24.610 33.119 +DS5 C19 C19 C CR16 0 10.542 23.063 33.908 +DS5 C24 C24 C CH3 0 11.682 18.142 34.260 +DS5 C25 C25 C CH2 0 15.319 17.391 32.447 +DS5 F1 F1 F F 0 4.280 23.121 32.809 +DS5 F2 F2 F F 0 3.904 22.969 34.905 +DS5 F3 F3 F F 0 2.527 24.005 33.633 +DS5 F4 F4 F F 0 2.776 26.223 35.126 +DS5 F5 F5 F F 0 4.156 25.220 36.421 +DS5 F6 F6 F F 0 4.720 27.032 35.443 +DS5 O3 O3 O OH1 0 14.890 15.206 33.278 +DS5 O5 O5 O O 0 14.433 12.376 31.719 +DS5 O4 O4 O OC -1 12.480 12.902 30.852 +DS5 H1 H1 H H 0 3.662 26.096 32.733 +DS5 H2 H2 H H 0 11.497 20.652 35.079 +DS5 H3 H3 H H 0 15.057 22.106 33.952 +DS5 H4 H4 H H 0 15.634 20.072 33.104 +DS5 H5 H5 H H 0 11.023 24.510 36.757 +DS5 H6 H6 H H 0 9.137 25.498 37.682 +DS5 H7 H7 H H 0 7.729 24.989 37.171 +DS5 H8 H8 H H 0 8.369 26.302 36.552 +DS5 H9 H9 H H 0 8.759 23.128 32.960 +DS5 H10 H10 H H 0 13.266 23.865 37.089 +DS5 H11 H11 H H 0 14.270 22.736 36.658 +DS5 H12 H12 H H 0 16.131 15.612 31.805 +DS5 H13 H13 H H 0 14.316 16.311 30.280 +DS5 H14 H14 H H 0 13.328 15.684 31.340 +DS5 H15 H15 H H 0 15.294 14.045 30.116 +DS5 H16 H16 H H 0 13.927 14.325 29.378 +DS5 H17 H17 H H 0 13.225 25.098 35.105 +DS5 H18 H18 H H 0 14.490 24.211 34.824 +DS5 H19 H19 H H 0 12.932 22.219 38.591 +DS5 H20 H20 H H 0 12.917 21.086 37.477 +DS5 H21 H21 H H 0 11.679 22.077 37.618 +DS5 H22 H22 H H 0 14.101 25.257 32.866 +DS5 H23 H23 H H 0 12.536 24.986 32.931 +DS5 H24 H24 H H 0 13.536 23.791 32.603 +DS5 H25 H25 H H 0 10.963 22.552 33.238 +DS5 H26 H26 H H 0 10.893 18.415 34.759 +DS5 H27 H27 H H 0 12.098 17.392 34.717 +DS5 H28 H28 H H 0 11.416 17.867 33.366 +DS5 H29 H29 H H 0 16.087 17.535 33.042 +DS5 H30 H30 H H 0 15.460 17.926 31.635 +DS5 H31 H31 H H 0 15.090 14.367 33.211 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DS5 C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +DS5 O1 O(CC3)(H) +DS5 C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CH3){1|C<3>,1|C<4>,1|H<1>} +DS5 O2 O(C[6a]C[6a]2)(CCHH) +DS5 C3 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|O<2>} +DS5 C4 C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,1|C<4>,1|H<1>} +DS5 C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +DS5 C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|C<4>} +DS5 C7 C(C[6a]C[6a]2)2(CCHH)2 +DS5 C8 C[6a](C[6a]C[6a]H)2(CC[6a]CC){1|C<3>,1|C<4>,1|H<1>} +DS5 C9 C[6a](C[6a]C[6a]C)2(H){1|C<2>,1|C<3>,1|H<1>} +DS5 C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<3>,1|C<4>,1|H<1>} +DS5 C11 C(C[6a]C[6a]2)(H)3 +DS5 C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC){1|C<3>,2|H<1>} +DS5 C13 C(C[6a]C[6a]2)(CC) +DS5 C14 C(CC[6a])(CCCO) +DS5 C15 C(CF3)2(CC)(OH) +DS5 C16 C(CCCO)(F)3 +DS5 C17 C(CCCO)(F)3 +DS5 C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|C<4>} +DS5 C20 C(CC[6a]2C)(CH3)(H)2 +DS5 C26 C(CCHH)(CHHO)(OH)(H) +DS5 C27 C(CCHH)(CCHO)(H)2 +DS5 C28 C(CCHH)(COO)(H)2 +DS5 C29 C(CCHH)(O)2 +DS5 C22 C(CC[6a]2C)(CH3)(H)2 +DS5 C21 C(CCHH)(H)3 +DS5 C23 C(CCHH)(H)3 +DS5 C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +DS5 C24 C(C[6a]C[6a]2)(H)3 +DS5 C25 C(OC[6a])(CCHO)(H)2 +DS5 F1 F(CCFF) +DS5 F2 F(CCFF) +DS5 F3 F(CCFF) +DS5 F4 F(CCFF) +DS5 F5 F(CCFF) +DS5 F6 F(CCFF) +DS5 O3 O(CCCH)(H) +DS5 O5 O(CCO) +DS5 O4 O(CCO) +DS5 H1 H(OC) +DS5 H2 H(C[6a]C[6a]2) +DS5 H3 H(C[6a]C[6a]2) +DS5 H4 H(C[6a]C[6a]2) +DS5 H5 H(C[6a]C[6a]2) +DS5 H6 H(CC[6a]HH) +DS5 H7 H(CC[6a]HH) +DS5 H8 H(CC[6a]HH) +DS5 H9 H(C[6a]C[6a]2) +DS5 H10 H(CCCH) +DS5 H11 H(CCCH) +DS5 H12 H(CCCO) +DS5 H13 H(CCCH) +DS5 H14 H(CCCH) +DS5 H15 H(CCCH) +DS5 H16 H(CCCH) +DS5 H17 H(CCCH) +DS5 H18 H(CCCH) +DS5 H19 H(CCHH) +DS5 H20 H(CCHH) +DS5 H21 H(CCHH) +DS5 H22 H(CCHH) +DS5 H23 H(CCHH) +DS5 H24 H(CCHH) +DS5 H25 H(C[6a]C[6a]2) +DS5 H26 H(CC[6a]HH) +DS5 H27 H(CC[6a]HH) +DS5 H28 H(CC[6a]HH) +DS5 H29 H(CCHO) +DS5 H30 H(CCHO) +DS5 H31 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DS5 C22 C23 SINGLE n 1.518 0.0200 1.518 0.0200 -DS5 C16 F1 SINGLE n 1.328 0.0139 1.328 0.0139 -DS5 C16 F2 SINGLE n 1.328 0.0139 1.328 0.0139 -DS5 C7 C22 SINGLE n 1.551 0.0100 1.551 0.0100 -DS5 C16 F3 SINGLE n 1.328 0.0139 1.328 0.0139 -DS5 C15 C16 SINGLE n 1.519 0.0136 1.519 0.0136 -DS5 C18 C19 DOUBLE y 1.383 0.0100 1.383 0.0100 -DS5 C8 C19 SINGLE y 1.390 0.0100 1.390 0.0100 -DS5 C12 C18 SINGLE y 1.395 0.0100 1.395 0.0100 -DS5 C5 C6 SINGLE y 1.383 0.0100 1.383 0.0100 -DS5 C4 C5 DOUBLE y 1.388 0.0100 1.388 0.0100 -DS5 C1 C6 DOUBLE y 1.385 0.0100 1.385 0.0100 -DS5 O2 C25 SINGLE n 1.432 0.0101 1.432 0.0101 -DS5 C26 C25 SINGLE n 1.510 0.0121 1.510 0.0121 -DS5 C4 C7 SINGLE n 1.539 0.0100 1.539 0.0100 -DS5 C3 C4 SINGLE y 1.392 0.0100 1.392 0.0100 -DS5 C7 C8 SINGLE n 1.539 0.0100 1.539 0.0100 -DS5 C7 C20 SINGLE n 1.551 0.0100 1.551 0.0100 -DS5 C8 C9 DOUBLE y 1.392 0.0100 1.392 0.0100 -DS5 C12 C13 SINGLE n 1.439 0.0100 1.439 0.0100 -DS5 C10 C12 DOUBLE y 1.403 0.0113 1.403 0.0113 -DS5 C1 O2 SINGLE n 1.368 0.0107 1.368 0.0107 -DS5 C1 C2 SINGLE y 1.395 0.0100 1.395 0.0100 -DS5 C13 C14 TRIPLE n 1.191 0.0100 1.191 0.0100 -DS5 C14 C15 SINGLE n 1.470 0.0115 1.470 0.0115 -DS5 C26 C27 SINGLE n 1.525 0.0100 1.525 0.0100 -DS5 C27 C28 SINGLE n 1.518 0.0200 1.518 0.0200 -DS5 O1 C15 SINGLE n 1.436 0.0100 1.436 0.0100 -DS5 C15 C17 SINGLE n 1.519 0.0136 1.519 0.0136 -DS5 C2 C3 DOUBLE y 1.391 0.0100 1.391 0.0100 -DS5 C26 O3 SINGLE n 1.424 0.0199 1.424 0.0199 -DS5 C17 F5 SINGLE n 1.328 0.0139 1.328 0.0139 -DS5 C2 C24 SINGLE n 1.502 0.0100 1.502 0.0100 -DS5 C9 C10 SINGLE y 1.393 0.0100 1.393 0.0100 -DS5 C10 C11 SINGLE n 1.506 0.0112 1.506 0.0112 -DS5 C28 C29 SINGLE n 1.519 0.0109 1.519 0.0109 -DS5 C20 C21 SINGLE n 1.518 0.0200 1.518 0.0200 -DS5 C17 F4 SINGLE n 1.328 0.0139 1.328 0.0139 -DS5 C17 F6 SINGLE n 1.328 0.0139 1.328 0.0139 -DS5 C29 O5 DOUBLE n 1.247 0.0187 1.247 0.0187 -DS5 C29 O4 SINGLE n 1.247 0.0187 1.247 0.0187 -DS5 O1 H1 SINGLE n 0.970 0.0120 0.848 0.0200 -DS5 C3 H2 SINGLE n 1.082 0.0130 0.946 0.0164 -DS5 C5 H3 SINGLE n 1.082 0.0130 0.943 0.0173 -DS5 C6 H4 SINGLE n 1.082 0.0130 0.942 0.0141 -DS5 C9 H5 SINGLE n 1.082 0.0130 0.944 0.0155 -DS5 C11 H6 SINGLE n 1.089 0.0100 0.971 0.0135 -DS5 C11 H7 SINGLE n 1.089 0.0100 0.971 0.0135 -DS5 C11 H8 SINGLE n 1.089 0.0100 0.971 0.0135 -DS5 C18 H9 SINGLE n 1.082 0.0130 0.941 0.0168 -DS5 C20 H10 SINGLE n 1.089 0.0100 0.982 0.0155 -DS5 C20 H11 SINGLE n 1.089 0.0100 0.982 0.0155 -DS5 C26 H12 SINGLE n 1.089 0.0100 0.992 0.0184 -DS5 C27 H13 SINGLE n 1.089 0.0100 0.980 0.0160 -DS5 C27 H14 SINGLE n 1.089 0.0100 0.980 0.0160 -DS5 C28 H15 SINGLE n 1.089 0.0100 0.981 0.0185 -DS5 C28 H16 SINGLE n 1.089 0.0100 0.981 0.0185 -DS5 C22 H17 SINGLE n 1.089 0.0100 0.982 0.0155 -DS5 C22 H18 SINGLE n 1.089 0.0100 0.982 0.0155 -DS5 C21 H19 SINGLE n 1.089 0.0100 0.973 0.0157 -DS5 C21 H20 SINGLE n 1.089 0.0100 0.973 0.0157 -DS5 C21 H21 SINGLE n 1.089 0.0100 0.973 0.0157 -DS5 C23 H22 SINGLE n 1.089 0.0100 0.973 0.0157 -DS5 C23 H23 SINGLE n 1.089 0.0100 0.973 0.0157 -DS5 C23 H24 SINGLE n 1.089 0.0100 0.973 0.0157 -DS5 C19 H25 SINGLE n 1.082 0.0130 0.943 0.0173 -DS5 C24 H26 SINGLE n 1.089 0.0100 0.971 0.0135 -DS5 C24 H27 SINGLE n 1.089 0.0100 0.971 0.0135 -DS5 C24 H28 SINGLE n 1.089 0.0100 0.971 0.0135 -DS5 C25 H29 SINGLE n 1.089 0.0100 0.979 0.0131 -DS5 C25 H30 SINGLE n 1.089 0.0100 0.979 0.0131 -DS5 O3 H31 SINGLE n 0.970 0.0120 0.848 0.0200 +DS5 C22 C23 SINGLE n 1.518 0.0200 1.518 0.0200 +DS5 C16 F1 SINGLE n 1.328 0.0195 1.328 0.0195 +DS5 C16 F2 SINGLE n 1.328 0.0195 1.328 0.0195 +DS5 C7 C22 SINGLE n 1.551 0.0100 1.551 0.0100 +DS5 C16 F3 SINGLE n 1.328 0.0195 1.328 0.0195 +DS5 C15 C16 SINGLE n 1.521 0.0175 1.521 0.0175 +DS5 C18 C19 DOUBLE y 1.382 0.0101 1.382 0.0101 +DS5 C8 C19 SINGLE y 1.392 0.0100 1.392 0.0100 +DS5 C12 C18 SINGLE y 1.398 0.0100 1.398 0.0100 +DS5 C5 C6 SINGLE y 1.383 0.0103 1.383 0.0103 +DS5 C4 C5 DOUBLE y 1.388 0.0100 1.388 0.0100 +DS5 C1 C6 DOUBLE y 1.385 0.0100 1.385 0.0100 +DS5 O2 C25 SINGLE n 1.440 0.0119 1.440 0.0119 +DS5 C26 C25 SINGLE n 1.511 0.0135 1.511 0.0135 +DS5 C4 C7 SINGLE n 1.537 0.0100 1.537 0.0100 +DS5 C3 C4 SINGLE y 1.392 0.0100 1.392 0.0100 +DS5 C7 C8 SINGLE n 1.537 0.0100 1.537 0.0100 +DS5 C7 C20 SINGLE n 1.551 0.0100 1.551 0.0100 +DS5 C8 C9 DOUBLE y 1.393 0.0100 1.393 0.0100 +DS5 C12 C13 SINGLE n 1.437 0.0100 1.437 0.0100 +DS5 C10 C12 DOUBLE y 1.403 0.0100 1.403 0.0100 +DS5 C1 O2 SINGLE n 1.368 0.0100 1.368 0.0100 +DS5 C1 C2 SINGLE y 1.395 0.0100 1.395 0.0100 +DS5 C13 C14 TRIPLE n 1.196 0.0100 1.196 0.0100 +DS5 C14 C15 SINGLE n 1.479 0.0100 1.479 0.0100 +DS5 C26 C27 SINGLE n 1.522 0.0100 1.522 0.0100 +DS5 C27 C28 SINGLE n 1.524 0.0173 1.524 0.0173 +DS5 O1 C15 SINGLE n 1.434 0.0100 1.434 0.0100 +DS5 C15 C17 SINGLE n 1.521 0.0175 1.521 0.0175 +DS5 C2 C3 DOUBLE y 1.391 0.0100 1.391 0.0100 +DS5 C26 O3 SINGLE n 1.423 0.0129 1.423 0.0129 +DS5 C17 F5 SINGLE n 1.328 0.0195 1.328 0.0195 +DS5 C2 C24 SINGLE n 1.502 0.0122 1.502 0.0122 +DS5 C9 C10 SINGLE y 1.386 0.0100 1.386 0.0100 +DS5 C10 C11 SINGLE n 1.507 0.0106 1.507 0.0106 +DS5 C28 C29 SINGLE n 1.518 0.0135 1.518 0.0135 +DS5 C20 C21 SINGLE n 1.518 0.0200 1.518 0.0200 +DS5 C17 F4 SINGLE n 1.328 0.0195 1.328 0.0195 +DS5 C17 F6 SINGLE n 1.328 0.0195 1.328 0.0195 +DS5 C29 O5 DOUBLE n 1.249 0.0161 1.249 0.0161 +DS5 C29 O4 SINGLE n 1.249 0.0161 1.249 0.0161 +DS5 O1 H1 SINGLE n 0.972 0.0180 0.846 0.0200 +DS5 C3 H2 SINGLE n 1.085 0.0150 0.947 0.0147 +DS5 C5 H3 SINGLE n 1.085 0.0150 0.944 0.0143 +DS5 C6 H4 SINGLE n 1.085 0.0150 0.941 0.0137 +DS5 C9 H5 SINGLE n 1.085 0.0150 0.947 0.0147 +DS5 C11 H6 SINGLE n 1.092 0.0100 0.972 0.0144 +DS5 C11 H7 SINGLE n 1.092 0.0100 0.972 0.0144 +DS5 C11 H8 SINGLE n 1.092 0.0100 0.972 0.0144 +DS5 C18 H9 SINGLE n 1.085 0.0150 0.943 0.0163 +DS5 C20 H10 SINGLE n 1.092 0.0100 0.979 0.0144 +DS5 C20 H11 SINGLE n 1.092 0.0100 0.979 0.0144 +DS5 C26 H12 SINGLE n 1.092 0.0100 0.994 0.0200 +DS5 C27 H13 SINGLE n 1.092 0.0100 0.982 0.0192 +DS5 C27 H14 SINGLE n 1.092 0.0100 0.982 0.0192 +DS5 C28 H15 SINGLE n 1.092 0.0100 0.981 0.0172 +DS5 C28 H16 SINGLE n 1.092 0.0100 0.981 0.0172 +DS5 C22 H17 SINGLE n 1.092 0.0100 0.979 0.0144 +DS5 C22 H18 SINGLE n 1.092 0.0100 0.979 0.0144 +DS5 C21 H19 SINGLE n 1.092 0.0100 0.976 0.0140 +DS5 C21 H20 SINGLE n 1.092 0.0100 0.976 0.0140 +DS5 C21 H21 SINGLE n 1.092 0.0100 0.976 0.0140 +DS5 C23 H22 SINGLE n 1.092 0.0100 0.976 0.0140 +DS5 C23 H23 SINGLE n 1.092 0.0100 0.976 0.0140 +DS5 C23 H24 SINGLE n 1.092 0.0100 0.976 0.0140 +DS5 C19 H25 SINGLE n 1.085 0.0150 0.944 0.0143 +DS5 C24 H26 SINGLE n 1.092 0.0100 0.972 0.0144 +DS5 C24 H27 SINGLE n 1.092 0.0100 0.972 0.0144 +DS5 C24 H28 SINGLE n 1.092 0.0100 0.972 0.0144 +DS5 C25 H29 SINGLE n 1.092 0.0100 0.982 0.0101 +DS5 C25 H30 SINGLE n 1.092 0.0100 0.982 0.0101 +DS5 O3 H31 SINGLE n 0.972 0.0180 0.864 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -181,134 +258,135 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DS5 C6 C1 O2 124.007 1.50 -DS5 C6 C1 C2 120.636 1.50 -DS5 O2 C1 C2 115.357 1.50 -DS5 C15 O1 H1 109.200 1.50 -DS5 C1 C2 C3 117.718 1.50 -DS5 C1 C2 C24 120.768 1.50 -DS5 C3 C2 C24 121.514 1.50 -DS5 C25 O2 C1 118.032 1.50 -DS5 C4 C3 C2 122.831 1.50 -DS5 C4 C3 H2 118.577 1.50 -DS5 C2 C3 H2 118.592 1.50 -DS5 C5 C4 C7 121.324 2.27 -DS5 C5 C4 C3 117.351 1.50 -DS5 C7 C4 C3 121.324 2.27 -DS5 C6 C5 C4 121.661 1.50 -DS5 C6 C5 H3 119.109 1.50 -DS5 C4 C5 H3 119.230 1.50 -DS5 C5 C6 C1 119.802 1.50 -DS5 C5 C6 H4 120.119 1.50 -DS5 C1 C6 H4 120.080 1.50 -DS5 C22 C7 C4 111.525 1.84 -DS5 C22 C7 C8 111.525 1.84 -DS5 C22 C7 C20 110.505 1.50 -DS5 C4 C7 C8 110.328 1.65 -DS5 C4 C7 C20 111.525 1.84 -DS5 C8 C7 C20 111.525 1.84 -DS5 C19 C8 C7 121.098 2.27 -DS5 C19 C8 C9 117.803 1.50 -DS5 C7 C8 C9 121.098 2.27 -DS5 C8 C9 C10 122.052 1.50 -DS5 C8 C9 H5 118.876 1.50 -DS5 C10 C9 H5 119.072 1.50 -DS5 C12 C10 C9 118.801 1.50 -DS5 C12 C10 C11 121.497 1.50 -DS5 C9 C10 C11 119.702 1.50 -DS5 C10 C11 H6 109.545 1.50 -DS5 C10 C11 H7 109.545 1.50 -DS5 C10 C11 H8 109.545 1.50 -DS5 H6 C11 H7 109.348 1.50 -DS5 H6 C11 H8 109.348 1.50 -DS5 H7 C11 H8 109.348 1.50 -DS5 C18 C12 C13 119.925 1.50 -DS5 C18 C12 C10 120.070 1.50 -DS5 C13 C12 C10 120.005 2.09 -DS5 C12 C13 C14 177.148 2.11 -DS5 C13 C14 C15 177.220 1.59 -DS5 C16 C15 C14 110.170 1.50 -DS5 C16 C15 O1 107.375 2.58 -DS5 C16 C15 C17 112.811 1.50 -DS5 C14 C15 O1 109.713 1.50 -DS5 C14 C15 C17 110.170 1.50 -DS5 O1 C15 C17 107.375 2.58 -DS5 F1 C16 F2 107.115 1.96 -DS5 F1 C16 F3 107.115 1.96 -DS5 F1 C16 C15 111.902 1.50 -DS5 F2 C16 F3 107.115 1.96 -DS5 F2 C16 C15 111.902 1.50 -DS5 F3 C16 C15 111.902 1.50 -DS5 C15 C17 F5 111.902 1.50 -DS5 C15 C17 F4 111.902 1.50 -DS5 C15 C17 F6 111.902 1.50 -DS5 F5 C17 F4 107.115 1.96 -DS5 F5 C17 F6 107.115 1.96 -DS5 F4 C17 F6 107.115 1.96 -DS5 C19 C18 C12 120.181 1.50 -DS5 C19 C18 H9 119.833 1.50 -DS5 C12 C18 H9 119.986 1.50 -DS5 C7 C20 C21 115.098 1.50 -DS5 C7 C20 H10 108.372 1.50 -DS5 C7 C20 H11 108.372 1.50 -DS5 C21 C20 H10 108.957 1.50 -DS5 C21 C20 H11 108.957 1.50 -DS5 H10 C20 H11 107.715 1.50 -DS5 C25 C26 C27 110.670 2.33 -DS5 C25 C26 O3 108.982 2.42 -DS5 C25 C26 H12 108.409 1.50 -DS5 C27 C26 O3 109.024 2.32 -DS5 C27 C26 H12 108.603 1.50 -DS5 O3 C26 H12 108.183 1.96 -DS5 C26 C27 C28 114.669 1.86 -DS5 C26 C27 H13 108.468 1.50 -DS5 C26 C27 H14 108.468 1.50 -DS5 C28 C27 H13 108.675 1.50 -DS5 C28 C27 H14 108.675 1.50 -DS5 H13 C27 H14 107.428 1.50 -DS5 C27 C28 C29 114.629 2.24 -DS5 C27 C28 H15 108.934 1.50 -DS5 C27 C28 H16 108.934 1.50 -DS5 C29 C28 H15 108.404 1.50 -DS5 C29 C28 H16 108.404 1.50 -DS5 H15 C28 H16 107.521 1.50 -DS5 C28 C29 O5 118.214 1.64 -DS5 C28 C29 O4 118.214 1.64 -DS5 O5 C29 O4 123.571 1.50 -DS5 C23 C22 C7 115.098 1.50 -DS5 C23 C22 H17 108.957 1.50 -DS5 C23 C22 H18 108.957 1.50 -DS5 C7 C22 H17 108.372 1.50 -DS5 C7 C22 H18 108.372 1.50 -DS5 H17 C22 H18 107.715 1.50 -DS5 C20 C21 H19 109.557 1.50 -DS5 C20 C21 H20 109.557 1.50 -DS5 C20 C21 H21 109.557 1.50 -DS5 H19 C21 H20 109.380 1.50 -DS5 H19 C21 H21 109.380 1.50 -DS5 H20 C21 H21 109.380 1.50 -DS5 C22 C23 H22 109.557 1.50 -DS5 C22 C23 H23 109.557 1.50 -DS5 C22 C23 H24 109.557 1.50 -DS5 H22 C23 H23 109.380 1.50 -DS5 H22 C23 H24 109.380 1.50 -DS5 H23 C23 H24 109.380 1.50 -DS5 C18 C19 C8 121.092 1.50 -DS5 C18 C19 H25 119.522 1.50 -DS5 C8 C19 H25 119.385 1.50 -DS5 C2 C24 H26 109.597 1.50 -DS5 C2 C24 H27 109.597 1.50 -DS5 C2 C24 H28 109.597 1.50 -DS5 H26 C24 H27 109.348 1.50 -DS5 H26 C24 H28 109.348 1.50 -DS5 H27 C24 H28 109.348 1.50 -DS5 O2 C25 C26 107.544 1.67 -DS5 O2 C25 H29 109.978 1.50 -DS5 O2 C25 H30 109.978 1.50 -DS5 C26 C25 H29 110.145 1.50 -DS5 C26 C25 H30 110.145 1.50 -DS5 H29 C25 H30 108.824 1.50 -DS5 C26 O3 H31 109.265 3.00 +DS5 C6 C1 O2 123.727 2.58 +DS5 C6 C1 C2 120.873 1.50 +DS5 O2 C1 C2 115.400 1.50 +DS5 C15 O1 H1 108.801 2.81 +DS5 C1 C2 C3 117.563 1.50 +DS5 C1 C2 C24 120.870 1.50 +DS5 C3 C2 C24 121.567 1.50 +DS5 C25 O2 C1 117.683 1.91 +DS5 C4 C3 C2 123.096 1.50 +DS5 C4 C3 H2 118.482 1.50 +DS5 C2 C3 H2 118.422 1.50 +DS5 C5 C4 C7 121.304 3.00 +DS5 C5 C4 C3 117.391 1.50 +DS5 C7 C4 C3 121.304 3.00 +DS5 C6 C5 C4 121.935 1.50 +DS5 C6 C5 H3 119.001 1.50 +DS5 C4 C5 H3 119.064 1.50 +DS5 C5 C6 C1 119.142 1.50 +DS5 C5 C6 H4 120.458 1.50 +DS5 C1 C6 H4 120.400 1.50 +DS5 C22 C7 C4 109.996 3.00 +DS5 C22 C7 C8 109.996 3.00 +DS5 C22 C7 C20 110.447 3.00 +DS5 C4 C7 C8 109.778 2.36 +DS5 C4 C7 C20 109.996 3.00 +DS5 C8 C7 C20 109.996 3.00 +DS5 C19 C8 C7 121.239 3.00 +DS5 C19 C8 C9 117.522 1.50 +DS5 C7 C8 C9 121.239 3.00 +DS5 C8 C9 C10 121.875 1.54 +DS5 C8 C9 H5 118.986 1.50 +DS5 C10 C9 H5 119.139 1.50 +DS5 C12 C10 C9 118.370 1.50 +DS5 C12 C10 C11 121.600 1.50 +DS5 C9 C10 C11 120.030 1.50 +DS5 C10 C11 H6 109.560 1.50 +DS5 C10 C11 H7 109.560 1.50 +DS5 C10 C11 H8 109.560 1.50 +DS5 H6 C11 H7 109.334 1.91 +DS5 H6 C11 H8 109.334 1.91 +DS5 H7 C11 H8 109.334 1.91 +DS5 C18 C12 C13 120.070 2.02 +DS5 C18 C12 C10 120.325 1.50 +DS5 C13 C12 C10 119.606 2.45 +DS5 C12 C13 C14 180.000 3.00 +DS5 C13 C14 C15 180.000 3.00 +DS5 C16 C15 C14 109.826 1.50 +DS5 C16 C15 O1 107.979 3.00 +DS5 C16 C15 C17 111.624 1.87 +DS5 C14 C15 O1 109.444 1.90 +DS5 C14 C15 C17 109.826 1.50 +DS5 O1 C15 C17 107.979 3.00 +DS5 F1 C16 F2 107.478 3.00 +DS5 F1 C16 F3 107.478 3.00 +DS5 F1 C16 C15 111.791 1.50 +DS5 F2 C16 F3 107.478 3.00 +DS5 F2 C16 C15 111.791 1.50 +DS5 F3 C16 C15 111.791 1.50 +DS5 C15 C17 F5 111.791 1.50 +DS5 C15 C17 F4 111.791 1.50 +DS5 C15 C17 F6 111.791 1.50 +DS5 F5 C17 F4 107.478 3.00 +DS5 F5 C17 F6 107.478 3.00 +DS5 F4 C17 F6 107.478 3.00 +DS5 C19 C18 C12 120.840 1.50 +DS5 C19 C18 H9 119.620 1.50 +DS5 C12 C18 H9 119.540 1.50 +DS5 C7 C20 C21 115.259 1.50 +DS5 C7 C20 H10 108.367 1.50 +DS5 C7 C20 H11 108.367 1.50 +DS5 C21 C20 H10 108.464 1.50 +DS5 C21 C20 H11 108.464 1.50 +DS5 H10 C20 H11 107.549 1.50 +DS5 C25 C26 C27 110.670 3.00 +DS5 C25 C26 O3 109.509 3.00 +DS5 C25 C26 H12 108.471 1.50 +DS5 C27 C26 O3 109.120 3.00 +DS5 C27 C26 H12 108.640 2.13 +DS5 O3 C26 H12 108.176 3.00 +DS5 C26 C27 C28 115.261 3.00 +DS5 C26 C27 H13 108.489 1.50 +DS5 C26 C27 H14 108.489 1.50 +DS5 C28 C27 H13 108.643 1.50 +DS5 C28 C27 H14 108.643 1.50 +DS5 H13 C27 H14 107.489 1.50 +DS5 C27 C28 C29 114.708 3.00 +DS5 C27 C28 H15 108.938 1.50 +DS5 C27 C28 H16 108.938 1.50 +DS5 C29 C28 H15 108.472 1.50 +DS5 C29 C28 H16 108.472 1.50 +DS5 H15 C28 H16 107.541 1.92 +DS5 C28 C29 O5 118.251 3.00 +DS5 C28 C29 O4 118.251 3.00 +DS5 O5 C29 O4 123.498 1.82 +DS5 C23 C22 C7 115.259 1.50 +DS5 C23 C22 H17 108.464 1.50 +DS5 C23 C22 H18 108.464 1.50 +DS5 C7 C22 H17 108.367 1.50 +DS5 C7 C22 H18 108.367 1.50 +DS5 H17 C22 H18 107.549 1.50 +DS5 C20 C21 H19 109.472 1.50 +DS5 C20 C21 H20 109.472 1.50 +DS5 C20 C21 H21 109.472 1.50 +DS5 H19 C21 H20 109.381 1.50 +DS5 H19 C21 H21 109.381 1.50 +DS5 H20 C21 H21 109.381 1.50 +DS5 C22 C23 H22 109.472 1.50 +DS5 C22 C23 H23 109.472 1.50 +DS5 C22 C23 H24 109.472 1.50 +DS5 H22 C23 H23 109.381 1.50 +DS5 H22 C23 H24 109.381 1.50 +DS5 H23 C23 H24 109.381 1.50 +DS5 C18 C19 C8 121.068 1.50 +DS5 C18 C19 H25 119.570 1.50 +DS5 C8 C19 H25 119.361 1.50 +DS5 C2 C24 H26 109.613 1.50 +DS5 C2 C24 H27 109.613 1.50 +DS5 C2 C24 H28 109.613 1.50 +DS5 H26 C24 H27 109.334 1.91 +DS5 H26 C24 H28 109.334 1.91 +DS5 H27 C24 H28 109.334 1.91 +DS5 O2 C25 C26 107.747 3.00 +DS5 O2 C25 H29 110.033 1.50 +DS5 O2 C25 H30 110.033 1.50 +DS5 C26 C25 H29 110.132 1.50 +DS5 C26 C25 H30 110.132 1.50 +DS5 H29 C25 H30 108.521 1.50 +DS5 C26 O3 H31 109.126 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -319,38 +397,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DS5 const_48 O2 C1 C2 C24 0.000 10.0 2 -DS5 sp2_sp2_1 C6 C1 O2 C25 180.000 5.0 2 -DS5 const_23 O2 C1 C6 C5 180.000 10.0 2 -DS5 const_19 C11 C10 C9 C8 180.000 10.0 2 -DS5 sp2_sp3_19 C12 C10 C11 H6 150.000 10.0 6 -DS5 const_16 C11 C10 C12 C13 0.000 10.0 2 -DS5 other_tor_1 C14 C13 C12 C18 90.000 10.0 1 -DS5 const_11 C13 C12 C18 C19 180.000 10.0 2 -DS5 other_tor_3 C12 C13 C14 C15 180.000 10.0 1 -DS5 sp3_sp3_25 C14 C15 C16 F1 -60.000 10.0 3 -DS5 sp3_sp3_70 C16 C15 C17 F5 180.000 10.0 3 -DS5 const_sp2_sp2_5 C12 C18 C19 C8 0.000 5.0 2 -DS5 sp3_sp3_68 C16 C15 O1 H1 60.000 10.0 3 -DS5 sp3_sp3_82 C7 C20 C21 H19 180.000 10.0 3 -DS5 sp3_sp3_49 C25 C26 C27 C28 180.000 10.0 3 -DS5 sp3_sp3_31 O2 C25 C26 C27 180.000 10.0 3 -DS5 sp3_sp3_79 C25 C26 O3 H31 180.000 10.0 3 -DS5 sp3_sp3_58 C26 C27 C28 C29 180.000 10.0 3 -DS5 sp2_sp3_26 O5 C29 C28 C27 120.000 10.0 6 -DS5 sp3_sp3_1 C7 C22 C23 H22 180.000 10.0 3 -DS5 sp2_sp3_13 C1 C2 C24 H26 150.000 10.0 6 -DS5 const_39 C24 C2 C3 C4 180.000 10.0 2 -DS5 sp3_sp3_28 C26 C25 O2 C1 180.000 10.0 3 -DS5 const_34 C2 C3 C4 C7 180.000 10.0 2 -DS5 const_31 C7 C4 C5 C6 180.000 10.0 2 -DS5 sp2_sp3_2 C5 C4 C7 C22 -90.000 10.0 6 -DS5 const_25 C4 C5 C6 C1 0.000 10.0 2 -DS5 sp3_sp3_42 C21 C20 C7 C22 60.000 10.0 3 -DS5 sp3_sp3_12 C23 C22 C7 C20 60.000 10.0 3 -DS5 sp2_sp3_7 C19 C8 C7 C22 150.000 10.0 6 -DS5 const_43 C7 C8 C9 C10 180.000 10.0 2 -DS5 const_sp2_sp2_2 C18 C19 C8 C7 180.000 5.0 2 +DS5 const_0 O2 C1 C2 C24 0.000 0.0 1 +DS5 sp2_sp2_1 C6 C1 O2 C25 180.000 5.0 2 +DS5 const_1 O2 C1 C6 C5 180.000 0.0 1 +DS5 const_2 C11 C10 C9 C8 180.000 0.0 1 +DS5 sp2_sp3_1 C12 C10 C11 H6 150.000 20.0 6 +DS5 const_3 C11 C10 C12 C13 0.000 0.0 1 +DS5 const_4 C13 C12 C18 C19 180.000 0.0 1 +DS5 sp3_sp3_1 C14 C15 C16 F1 -60.000 10.0 3 +DS5 sp3_sp3_2 C16 C15 C17 F5 180.000 10.0 3 +DS5 const_5 C12 C18 C19 C8 0.000 0.0 1 +DS5 sp3_sp3_3 C16 C15 O1 H1 60.000 10.0 3 +DS5 sp3_sp3_4 C7 C20 C21 H19 180.000 10.0 3 +DS5 sp3_sp3_5 C25 C26 C27 C28 180.000 10.0 3 +DS5 sp3_sp3_6 O2 C25 C26 C27 180.000 10.0 3 +DS5 sp3_sp3_7 C25 C26 O3 H31 180.000 10.0 3 +DS5 sp3_sp3_8 C26 C27 C28 C29 180.000 10.0 3 +DS5 sp2_sp3_2 O5 C29 C28 C27 120.000 20.0 6 +DS5 sp3_sp3_9 C7 C22 C23 H22 180.000 10.0 3 +DS5 sp2_sp3_3 C1 C2 C24 H26 150.000 20.0 6 +DS5 const_6 C24 C2 C3 C4 180.000 0.0 1 +DS5 sp2_sp3_4 C26 C25 O2 C1 180.000 20.0 3 +DS5 const_7 C2 C3 C4 C7 180.000 0.0 1 +DS5 const_8 C7 C4 C5 C6 180.000 0.0 1 +DS5 sp2_sp3_5 C5 C4 C7 C22 -90.000 20.0 6 +DS5 const_9 C4 C5 C6 C1 0.000 0.0 1 +DS5 sp3_sp3_10 C21 C20 C7 C22 60.000 10.0 3 +DS5 sp3_sp3_11 C23 C22 C7 C20 60.000 10.0 3 +DS5 sp2_sp3_6 C19 C8 C7 C22 150.000 20.0 6 +DS5 const_10 C7 C8 C9 C10 180.000 0.0 1 +DS5 const_11 C18 C19 C8 C7 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -359,63 +436,84 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -DS5 chir_1 C7 C8 C4 C22 both -DS5 chir_2 C15 O1 C16 C17 both -DS5 chir_3 C16 F1 F2 F3 both -DS5 chir_4 C17 F5 F4 F6 both -DS5 chir_5 C26 O3 C25 C27 positive +DS5 chir_1 C26 O3 C25 C27 positive +DS5 chir_2 C7 C8 C4 C22 both +DS5 chir_3 C15 O1 C16 C17 both +DS5 chir_4 C16 F1 F2 F3 both +DS5 chir_5 C17 F5 F4 F6 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DS5 plan-1 C1 0.020 -DS5 plan-1 C2 0.020 -DS5 plan-1 C24 0.020 -DS5 plan-1 C3 0.020 -DS5 plan-1 C4 0.020 -DS5 plan-1 C5 0.020 -DS5 plan-1 C6 0.020 -DS5 plan-1 C7 0.020 -DS5 plan-1 H2 0.020 -DS5 plan-1 H3 0.020 -DS5 plan-1 H4 0.020 -DS5 plan-1 O2 0.020 -DS5 plan-2 C10 0.020 -DS5 plan-2 C11 0.020 -DS5 plan-2 C12 0.020 -DS5 plan-2 C13 0.020 -DS5 plan-2 C18 0.020 -DS5 plan-2 C19 0.020 -DS5 plan-2 C7 0.020 -DS5 plan-2 C8 0.020 -DS5 plan-2 C9 0.020 -DS5 plan-2 H25 0.020 -DS5 plan-2 H5 0.020 -DS5 plan-2 H9 0.020 -DS5 plan-3 C28 0.020 -DS5 plan-3 C29 0.020 -DS5 plan-3 O4 0.020 -DS5 plan-3 O5 0.020 +DS5 plan-1 C1 0.020 +DS5 plan-1 C2 0.020 +DS5 plan-1 C24 0.020 +DS5 plan-1 C3 0.020 +DS5 plan-1 C4 0.020 +DS5 plan-1 C5 0.020 +DS5 plan-1 C6 0.020 +DS5 plan-1 C7 0.020 +DS5 plan-1 H2 0.020 +DS5 plan-1 H3 0.020 +DS5 plan-1 H4 0.020 +DS5 plan-1 O2 0.020 +DS5 plan-2 C10 0.020 +DS5 plan-2 C11 0.020 +DS5 plan-2 C12 0.020 +DS5 plan-2 C13 0.020 +DS5 plan-2 C18 0.020 +DS5 plan-2 C19 0.020 +DS5 plan-2 C7 0.020 +DS5 plan-2 C8 0.020 +DS5 plan-2 C9 0.020 +DS5 plan-2 H25 0.020 +DS5 plan-2 H5 0.020 +DS5 plan-2 H9 0.020 +DS5 plan-3 C28 0.020 +DS5 plan-3 C29 0.020 +DS5 plan-3 O4 0.020 +DS5 plan-3 O5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DS5 ring-1 C1 YES +DS5 ring-1 C2 YES +DS5 ring-1 C3 YES +DS5 ring-1 C4 YES +DS5 ring-1 C5 YES +DS5 ring-1 C6 YES +DS5 ring-2 C8 YES +DS5 ring-2 C9 YES +DS5 ring-2 C10 YES +DS5 ring-2 C12 YES +DS5 ring-2 C18 YES +DS5 ring-2 C19 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -DS5 SMILES ACDLabs 12.01 FC(F)(F)C(O)(C#Cc1ccc(cc1C)C(c2ccc(OCC(O)CCC(=O)O)c(c2)C)(CC)CC)C(F)(F)F -DS5 InChI InChI 1.03 InChI=1S/C29H32F6O5/c1-5-26(6-2,22-9-11-24(19(4)16-22)40-17-23(36)10-12-25(37)38)21-8-7-20(18(3)15-21)13-14-27(39,28(30,31)32)29(33,34)35/h7-9,11,15-16,23,36,39H,5-6,10,12,17H2,1-4H3,(H,37,38)/t23-/m0/s1 -DS5 InChIKey InChI 1.03 BMRRFNRRIWOMAT-QHCPKHFHSA-N -DS5 SMILES_CANONICAL CACTVS 3.370 CCC(CC)(c1ccc(OC[C@@H](O)CCC(O)=O)c(C)c1)c2ccc(C#CC(O)(C(F)(F)F)C(F)(F)F)c(C)c2 -DS5 SMILES CACTVS 3.370 CCC(CC)(c1ccc(OC[CH](O)CCC(O)=O)c(C)c1)c2ccc(C#CC(O)(C(F)(F)F)C(F)(F)F)c(C)c2 -DS5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CCC(CC)(c1ccc(c(c1)C)C#CC(C(F)(F)F)(C(F)(F)F)O)c2ccc(c(c2)C)OC[C@H](CCC(=O)O)O -DS5 SMILES "OpenEye OEToolkits" 1.7.6 CCC(CC)(c1ccc(c(c1)C)C#CC(C(F)(F)F)(C(F)(F)F)O)c2ccc(c(c2)C)OCC(CCC(=O)O)O +DS5 SMILES ACDLabs 12.01 "FC(F)(F)C(O)(C#Cc1ccc(cc1C)C(c2ccc(OCC(O)CCC(=O)O)c(c2)C)(CC)CC)C(F)(F)F" +DS5 InChI InChI 1.03 "InChI=1S/C29H32F6O5/c1-5-26(6-2,22-9-11-24(19(4)16-22)40-17-23(36)10-12-25(37)38)21-8-7-20(18(3)15-21)13-14-27(39,28(30,31)32)29(33,34)35/h7-9,11,15-16,23,36,39H,5-6,10,12,17H2,1-4H3,(H,37,38)/t23-/m0/s1" +DS5 InChIKey InChI 1.03 BMRRFNRRIWOMAT-QHCPKHFHSA-N +DS5 SMILES_CANONICAL CACTVS 3.370 "CCC(CC)(c1ccc(OC[C@@H](O)CCC(O)=O)c(C)c1)c2ccc(C#CC(O)(C(F)(F)F)C(F)(F)F)c(C)c2" +DS5 SMILES CACTVS 3.370 "CCC(CC)(c1ccc(OC[CH](O)CCC(O)=O)c(C)c1)c2ccc(C#CC(O)(C(F)(F)F)C(F)(F)F)c(C)c2" +DS5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCC(CC)(c1ccc(c(c1)C)C#CC(C(F)(F)F)(C(F)(F)F)O)c2ccc(c(c2)C)OC[C@H](CCC(=O)O)O" +DS5 SMILES "OpenEye OEToolkits" 1.7.6 "CCC(CC)(c1ccc(c(c1)C)C#CC(C(F)(F)F)(C(F)(F)F)O)c2ccc(c(c2)C)OCC(CCC(=O)O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DS5 acedrg 243 "dictionary generator" -DS5 acedrg_database 11 "data source" -DS5 rdkit 2017.03.2 "Chemoinformatics tool" -DS5 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DS5 acedrg 326 "dictionary generator" +DS5 acedrg_database 12 "data source" +DS5 rdkit 2023.03.3 "Chemoinformatics tool" +DS5 servalcat 0.4.120 'optimization tool' diff --git a/d/DU6.cif b/d/DU6.cif index bbdb753c6..4ec396b8a 100644 --- a/d/DU6.cif +++ b/d/DU6.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,114 +7,162 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DU6 DU6 1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea NON-POLYMER 41 26 . -# +DU6 DU6 "1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea" NON-POLYMER 41 26 . + data_comp_DU6 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DU6 C10 C CH2 0 15.975 -3.003 -21.323 -DU6 C13 C CH2 0 11.417 -2.210 -21.264 -DU6 C20 C CR16 0 17.101 -3.609 -27.240 -DU6 C21 C CR16 0 17.107 -4.410 -28.364 -DU6 C22 C CR6 0 16.979 -5.793 -28.239 -DU6 C24 C CR16 0 16.838 -5.561 -25.848 -DU6 C02 C CR5 0 14.986 -3.822 -18.223 -DU6 C03 C CR15 0 14.995 -4.331 -16.945 -DU6 C05 C CR55 0 17.149 -4.684 -18.274 -DU6 C07 C CR15 0 17.965 -4.260 -20.191 -DU6 C08 C CR5 0 16.708 -3.727 -20.239 -DU6 C09 C CSP 0 13.874 -3.146 -18.789 -DU6 C11 C CSP 0 12.884 -2.592 -19.217 -DU6 C12 C CH1 0 11.727 -1.954 -19.809 -DU6 C14 C CH2 0 11.937 -0.886 -20.855 -DU6 C16 C C 0 16.113 -3.353 -23.777 -DU6 C19 C CR6 0 16.965 -4.176 -25.972 -DU6 C23 C CR16 0 16.844 -6.363 -26.973 -DU6 C25 C CSP 0 16.985 -6.629 -29.412 -DU6 N01 N NT 0 16.165 -4.002 -18.985 -DU6 N06 N NRD5 0 18.245 -4.853 -18.978 -DU6 N15 N NH1 0 16.694 -3.047 -22.595 -DU6 N18 N NH1 0 16.964 -3.325 -24.849 -DU6 N26 N NSP 0 17.014 -7.269 -30.367 -DU6 O17 O O 0 14.912 -3.628 -23.893 -DU6 S04 S S2 0 16.532 -5.054 -16.700 -DU6 H1 H H 0 15.859 -2.073 -21.059 -DU6 H2 H H 0 15.094 -3.400 -21.425 -DU6 H3 H H 0 12.021 -2.812 -21.748 -DU6 H4 H H 0 10.472 -2.277 -21.512 -DU6 H5 H H 0 17.187 -2.676 -27.328 -DU6 H6 H H 0 17.198 -4.017 -29.214 -DU6 H7 H H 0 16.747 -5.949 -24.996 -DU6 H8 H H 0 14.291 -4.292 -16.318 -DU6 H9 H H 0 18.575 -4.225 -20.908 -DU6 H10 H H 0 10.974 -1.844 -19.213 -DU6 H11 H H 0 11.314 -0.129 -20.848 -DU6 H12 H H 0 12.863 -0.664 -21.084 -DU6 H13 H H 0 16.757 -7.295 -26.879 -DU6 H14 H H 0 17.547 -2.857 -22.590 -DU6 H15 H H 0 17.571 -2.688 -24.851 +DU6 C10 C1 C CH2 0 16.081 -2.434 -21.342 +DU6 C13 C2 C CH2 0 11.276 -1.509 -21.091 +DU6 C20 C3 C CR16 0 17.283 -4.036 -27.133 +DU6 C21 C4 C CR16 0 17.406 -4.922 -28.180 +DU6 C22 C5 C CR6 0 17.109 -6.268 -27.999 +DU6 C24 C6 C CR16 0 16.550 -5.827 -25.707 +DU6 C02 C7 C CR5 0 14.771 -4.097 -18.710 +DU6 C03 C8 C CR15 0 14.719 -5.018 -17.637 +DU6 C05 C9 C CR55 0 16.956 -4.990 -18.867 +DU6 C07 C10 C CR15 0 17.947 -4.036 -20.502 +DU6 C08 C11 C CR5 0 16.692 -3.478 -20.462 +DU6 C09 C12 C CSP 0 13.661 -3.271 -19.030 +DU6 C11 C13 C CSP 0 12.733 -2.558 -19.310 +DU6 C12 C14 C CH1 0 11.635 -1.697 -19.650 +DU6 C14 C15 C CH2 0 11.914 -0.403 -20.347 +DU6 C16 C16 C C 0 16.148 -3.550 -23.567 +DU6 C19 C17 C CR6 0 16.827 -4.468 -25.884 +DU6 C23 C18 C CR16 0 16.678 -6.711 -26.754 +DU6 C25 C19 C CSP 0 17.245 -7.195 -29.092 +DU6 N01 N1 N NH0 0 16.026 -4.092 -19.400 +DU6 N06 N2 N N20 0 18.090 -4.965 -19.510 +DU6 N15 N3 N NH1 0 16.528 -2.551 -22.730 +DU6 N18 N4 N NH1 0 16.739 -3.506 -24.845 +DU6 N26 N5 N NSP 0 17.353 -7.932 -29.959 +DU6 O17 O1 O O 0 15.380 -4.435 -23.213 +DU6 S04 S1 S S2 0 16.245 -5.820 -17.527 +DU6 H1 H1 H H 0 15.110 -2.518 -21.313 +DU6 H2 H2 H H 0 16.320 -1.550 -21.002 +DU6 H3 H3 H H 0 11.815 -1.980 -21.763 +DU6 H4 H4 H H 0 10.324 -1.419 -21.317 +DU6 H5 H5 H H 0 17.480 -3.125 -27.268 +DU6 H6 H6 H H 0 17.699 -4.609 -29.021 +DU6 H7 H7 H H 0 16.258 -6.141 -24.870 +DU6 H8 H8 H H 0 13.980 -5.168 -17.072 +DU6 H9 H9 H H 0 18.611 -3.809 -21.124 +DU6 H10 H10 H H 0 10.876 -1.691 -19.008 +DU6 H11 H11 H H 0 11.359 0.373 -20.112 +DU6 H12 H12 H H 0 12.849 -0.189 -20.557 +DU6 H13 H13 H H 0 16.473 -7.623 -26.620 +DU6 H14 H14 H H 0 17.071 -1.943 -23.029 +DU6 H15 H15 H H 0 17.115 -2.738 -25.039 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DU6 C10 C(C[5a]N[5,5a]C[5a])(NCH)(H)2 +DU6 C13 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +DU6 C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +DU6 C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +DU6 C22 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +DU6 C24 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +DU6 C02 C[5](N[5,5a]C[5,5a]C[5a])(C[5]S[5]H)(CC){1|C<3>,1|C<4>,1|N<2>} +DU6 C03 C[5](C[5]N[5,5a]C)(S[5]C[5,5a])(H){1|C<3>,1|N<2>} +DU6 C05 C[5,5a](N[5,5a]C[5a]C[5])(N[5a]C[5a])(S[5]C[5]){1|C<2>,1|C<4>,2|H<1>} +DU6 C07 C[5a](C[5a]N[5,5a]C)(N[5a]C[5,5a])(H){1|C<3>,1|S<2>} +DU6 C08 C[5a](N[5,5a]C[5,5a]C[5])(C[5a]N[5a]H)(CHHN){1|C<2>,1|C<3>,1|S<2>} +DU6 C09 C(C[5]N[5,5a]C[5])(CC[3]) +DU6 C11 C(C[3]C[3]2H)(CC[5]) +DU6 C12 C[3](C[3]C[3]HH)2(CC)(H) +DU6 C14 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +DU6 C16 C(NC[6a]H)(NCH)(O) +DU6 C19 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +DU6 C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +DU6 C25 C(C[6a]C[6a]2)(N) +DU6 N01 N[5,5a](C[5,5a]N[5a]S[5])(C[5a]C[5a]C)(C[5]C[5]C){2|H<1>} +DU6 N06 N[5a](C[5,5a]N[5,5a]S[5])(C[5a]C[5a]H){1|C<4>,2|C<3>} +DU6 N15 N(CC[5a]HH)(CNO)(H) +DU6 N18 N(C[6a]C[6a]2)(CNO)(H) +DU6 N26 N(CC[6a]) +DU6 O17 O(CNN) +DU6 S04 S[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]H){1|C<2>,2|C<3>} +DU6 H1 H(CC[5a]HN) +DU6 H2 H(CC[5a]HN) +DU6 H3 H(C[3]C[3]2H) +DU6 H4 H(C[3]C[3]2H) +DU6 H5 H(C[6a]C[6a]2) +DU6 H6 H(C[6a]C[6a]2) +DU6 H7 H(C[6a]C[6a]2) +DU6 H8 H(C[5]C[5]S[5]) +DU6 H9 H(C[5a]C[5a]N[5a]) +DU6 H10 H(C[3]C[3]2C) +DU6 H11 H(C[3]C[3]2H) +DU6 H12 H(C[3]C[3]2H) +DU6 H13 H(C[6a]C[6a]2) +DU6 H14 H(NCC) +DU6 H15 H(NC[6a]C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DU6 C25 N26 TRIPLE n 1.149 0.0200 1.149 0.0200 -DU6 C22 C25 SINGLE n 1.441 0.0112 1.441 0.0112 -DU6 C21 C22 SINGLE y 1.392 0.0100 1.392 0.0100 -DU6 C20 C21 DOUBLE y 1.377 0.0100 1.377 0.0100 -DU6 C22 C23 DOUBLE y 1.392 0.0100 1.392 0.0100 -DU6 C20 C19 SINGLE y 1.392 0.0100 1.392 0.0100 -DU6 C24 C23 SINGLE y 1.377 0.0100 1.377 0.0100 -DU6 C24 C19 DOUBLE y 1.392 0.0100 1.392 0.0100 -DU6 C19 N18 SINGLE n 1.407 0.0126 1.407 0.0126 -DU6 C16 N18 SINGLE n 1.360 0.0168 1.360 0.0168 -DU6 C16 O17 DOUBLE n 1.235 0.0158 1.235 0.0158 -DU6 C16 N15 SINGLE n 1.345 0.0100 1.345 0.0100 -DU6 C10 N15 SINGLE n 1.458 0.0100 1.458 0.0100 -DU6 C10 C08 SINGLE n 1.494 0.0103 1.494 0.0103 -DU6 C13 C14 SINGLE n 1.482 0.0190 1.482 0.0190 -DU6 C13 C12 SINGLE n 1.508 0.0200 1.508 0.0200 -DU6 C07 C08 DOUBLE y 1.363 0.0119 1.363 0.0119 -DU6 C07 N06 SINGLE y 1.372 0.0131 1.372 0.0131 -DU6 C08 N01 SINGLE y 1.398 0.0140 1.398 0.0140 -DU6 C12 C14 SINGLE n 1.508 0.0200 1.508 0.0200 -DU6 C11 C12 SINGLE n 1.448 0.0100 1.448 0.0100 -DU6 C05 N06 DOUBLE y 1.313 0.0130 1.313 0.0130 -DU6 C09 C11 TRIPLE n 1.212 0.0200 1.212 0.0200 -DU6 C05 N01 SINGLE y 1.395 0.0168 1.395 0.0168 -DU6 C02 N01 SINGLE y 1.389 0.0194 1.389 0.0194 -DU6 C02 C09 SINGLE n 1.419 0.0139 1.419 0.0139 -DU6 C05 S04 SINGLE y 1.739 0.0135 1.739 0.0135 -DU6 C02 C03 DOUBLE y 1.364 0.0200 1.364 0.0200 -DU6 C03 S04 SINGLE y 1.734 0.0200 1.734 0.0200 -DU6 C10 H1 SINGLE n 1.089 0.0100 0.973 0.0180 -DU6 C10 H2 SINGLE n 1.089 0.0100 0.973 0.0180 -DU6 C13 H3 SINGLE n 1.089 0.0100 0.980 0.0128 -DU6 C13 H4 SINGLE n 1.089 0.0100 0.980 0.0128 -DU6 C20 H5 SINGLE n 1.082 0.0130 0.941 0.0138 -DU6 C21 H6 SINGLE n 1.082 0.0130 0.941 0.0168 -DU6 C24 H7 SINGLE n 1.082 0.0130 0.941 0.0138 -DU6 C03 H8 SINGLE n 1.082 0.0130 0.943 0.0200 -DU6 C07 H9 SINGLE n 1.082 0.0130 0.942 0.0176 -DU6 C12 H10 SINGLE n 1.089 0.0100 0.967 0.0161 -DU6 C14 H11 SINGLE n 1.089 0.0100 0.980 0.0128 -DU6 C14 H12 SINGLE n 1.089 0.0100 0.980 0.0128 -DU6 C23 H13 SINGLE n 1.082 0.0130 0.941 0.0168 -DU6 N15 H14 SINGLE n 1.016 0.0100 0.873 0.0200 -DU6 N18 H15 SINGLE n 1.016 0.0100 0.879 0.0200 +DU6 C25 N26 TRIPLE n 1.143 0.0104 1.143 0.0104 +DU6 C22 C25 SINGLE n 1.440 0.0107 1.440 0.0107 +DU6 C21 C22 SINGLE y 1.392 0.0100 1.392 0.0100 +DU6 C20 C21 DOUBLE y 1.377 0.0100 1.377 0.0100 +DU6 C22 C23 DOUBLE y 1.392 0.0100 1.392 0.0100 +DU6 C20 C19 SINGLE y 1.393 0.0100 1.393 0.0100 +DU6 C24 C23 SINGLE y 1.377 0.0100 1.377 0.0100 +DU6 C24 C19 DOUBLE y 1.393 0.0100 1.393 0.0100 +DU6 C19 N18 SINGLE n 1.406 0.0122 1.406 0.0122 +DU6 C16 N18 SINGLE n 1.375 0.0200 1.375 0.0200 +DU6 C16 O17 DOUBLE n 1.219 0.0160 1.219 0.0160 +DU6 C16 N15 SINGLE n 1.348 0.0106 1.348 0.0106 +DU6 C10 N15 SINGLE n 1.459 0.0109 1.459 0.0109 +DU6 C10 C08 SINGLE n 1.494 0.0100 1.494 0.0100 +DU6 C13 C14 SINGLE n 1.480 0.0200 1.480 0.0200 +DU6 C13 C12 SINGLE n 1.496 0.0200 1.496 0.0200 +DU6 C07 C08 DOUBLE y 1.380 0.0200 1.380 0.0200 +DU6 C07 N06 SINGLE y 1.366 0.0200 1.366 0.0200 +DU6 C08 N01 SINGLE y 1.392 0.0200 1.392 0.0200 +DU6 C12 C14 SINGLE n 1.496 0.0200 1.496 0.0200 +DU6 C11 C12 SINGLE n 1.437 0.0100 1.437 0.0100 +DU6 C05 N06 DOUBLE y 1.296 0.0195 1.296 0.0195 +DU6 C09 C11 TRIPLE n 1.203 0.0169 1.203 0.0169 +DU6 C05 N01 SINGLE y 1.379 0.0200 1.379 0.0200 +DU6 C02 N01 SINGLE n 1.392 0.0200 1.392 0.0200 +DU6 C02 C09 SINGLE n 1.420 0.0100 1.420 0.0100 +DU6 C05 S04 SINGLE n 1.735 0.0100 1.735 0.0100 +DU6 C02 C03 DOUBLE n 1.406 0.0200 1.406 0.0200 +DU6 C03 S04 SINGLE n 1.740 0.0143 1.740 0.0143 +DU6 C10 H1 SINGLE n 1.092 0.0100 0.977 0.0200 +DU6 C10 H2 SINGLE n 1.092 0.0100 0.977 0.0200 +DU6 C13 H3 SINGLE n 1.092 0.0100 0.982 0.0189 +DU6 C13 H4 SINGLE n 1.092 0.0100 0.982 0.0189 +DU6 C20 H5 SINGLE n 1.085 0.0150 0.942 0.0140 +DU6 C21 H6 SINGLE n 1.085 0.0150 0.944 0.0152 +DU6 C24 H7 SINGLE n 1.085 0.0150 0.942 0.0140 +DU6 C03 H8 SINGLE n 1.085 0.0150 0.942 0.0200 +DU6 C07 H9 SINGLE n 1.085 0.0150 0.938 0.0191 +DU6 C12 H10 SINGLE n 1.092 0.0100 0.994 0.0200 +DU6 C14 H11 SINGLE n 1.092 0.0100 0.982 0.0189 +DU6 C14 H12 SINGLE n 1.092 0.0100 0.982 0.0189 +DU6 C23 H13 SINGLE n 1.085 0.0150 0.944 0.0152 +DU6 N15 H14 SINGLE n 1.013 0.0120 0.868 0.0200 +DU6 N18 H15 SINGLE n 1.013 0.0120 0.874 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -123,80 +170,81 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DU6 N15 C10 C08 111.564 1.50 -DU6 N15 C10 H1 108.771 1.50 -DU6 N15 C10 H2 108.771 1.50 -DU6 C08 C10 H1 108.919 1.50 -DU6 C08 C10 H2 108.919 1.50 -DU6 H1 C10 H2 107.966 1.50 -DU6 C14 C13 C12 60.852 1.50 -DU6 C14 C13 H3 117.759 1.50 -DU6 C14 C13 H4 117.759 1.50 -DU6 C12 C13 H3 116.418 2.25 -DU6 C12 C13 H4 116.418 2.25 -DU6 H3 C13 H4 114.868 1.50 -DU6 C21 C20 C19 120.086 1.50 -DU6 C21 C20 H5 120.057 1.50 -DU6 C19 C20 H5 119.857 1.50 -DU6 C22 C21 C20 120.197 1.50 -DU6 C22 C21 H6 120.283 1.50 -DU6 C20 C21 H6 119.521 1.50 -DU6 C25 C22 C21 119.979 1.50 -DU6 C25 C22 C23 119.981 1.50 -DU6 C21 C22 C23 120.041 1.50 -DU6 C23 C24 C19 120.086 1.50 -DU6 C23 C24 H7 120.057 1.50 -DU6 C19 C24 H7 119.857 1.50 -DU6 N01 C02 C09 118.024 3.00 -DU6 N01 C02 C03 118.024 3.00 -DU6 C09 C02 C03 123.952 2.87 -DU6 C02 C03 S04 113.531 3.00 -DU6 C02 C03 H8 123.482 2.16 -DU6 S04 C03 H8 122.987 2.18 -DU6 N06 C05 N01 112.063 1.94 -DU6 N06 C05 S04 136.809 2.47 -DU6 N01 C05 S04 111.129 1.50 -DU6 C08 C07 N06 111.659 1.50 -DU6 C08 C07 H9 124.409 2.51 -DU6 N06 C07 H9 123.931 1.50 -DU6 C10 C08 C07 130.251 2.99 -DU6 C10 C08 N01 123.056 1.62 -DU6 C07 C08 N01 106.692 2.95 -DU6 C11 C09 C02 176.657 2.60 -DU6 C12 C11 C09 176.631 2.32 -DU6 C13 C12 C14 58.463 1.50 -DU6 C13 C12 C11 118.441 1.96 -DU6 C13 C12 H10 116.559 1.82 -DU6 C14 C12 C11 118.441 1.96 -DU6 C14 C12 H10 116.559 1.82 -DU6 C11 C12 H10 114.348 1.50 -DU6 C13 C14 C12 60.852 1.50 -DU6 C13 C14 H11 117.759 1.50 -DU6 C13 C14 H12 117.759 1.50 -DU6 C12 C14 H11 116.418 2.25 -DU6 C12 C14 H12 116.418 2.25 -DU6 H11 C14 H12 114.868 1.50 -DU6 N18 C16 O17 123.251 1.50 -DU6 N18 C16 N15 114.050 1.67 -DU6 O17 C16 N15 122.699 1.50 -DU6 C20 C19 C24 119.383 1.50 -DU6 C20 C19 N18 120.313 3.00 -DU6 C24 C19 N18 120.313 3.00 -DU6 C22 C23 C24 120.197 1.50 -DU6 C22 C23 H13 120.283 1.50 -DU6 C24 C23 H13 119.521 1.50 -DU6 N26 C25 C22 177.968 1.50 -DU6 C08 N01 C05 108.518 2.27 -DU6 C08 N01 C02 134.194 3.00 -DU6 C05 N01 C02 109.471 3.00 -DU6 C07 N06 C05 103.117 1.50 -DU6 C16 N15 C10 122.253 1.63 -DU6 C16 N15 H14 118.812 1.50 -DU6 C10 N15 H14 118.934 1.50 -DU6 C19 N18 C16 127.320 1.50 -DU6 C19 N18 H15 116.423 1.97 -DU6 C16 N18 H15 116.258 1.50 -DU6 C05 S04 C03 120.000 3.00 +DU6 N15 C10 C08 111.838 1.59 +DU6 N15 C10 H1 108.944 1.50 +DU6 N15 C10 H2 108.944 1.50 +DU6 C08 C10 H1 108.891 1.50 +DU6 C08 C10 H2 108.891 1.50 +DU6 H1 C10 H2 107.914 1.50 +DU6 C14 C13 C12 60.506 1.50 +DU6 C14 C13 H3 117.797 2.46 +DU6 C14 C13 H4 117.797 2.46 +DU6 C12 C13 H3 117.799 1.59 +DU6 C12 C13 H4 117.799 1.59 +DU6 H3 C13 H4 114.685 3.00 +DU6 C21 C20 C19 120.027 1.50 +DU6 C21 C20 H5 120.098 1.50 +DU6 C19 C20 H5 119.875 1.50 +DU6 C22 C21 C20 120.381 1.50 +DU6 C22 C21 H6 120.170 1.50 +DU6 C20 C21 H6 119.449 1.50 +DU6 C25 C22 C21 120.031 1.50 +DU6 C25 C22 C23 120.031 1.50 +DU6 C21 C22 C23 119.937 1.50 +DU6 C23 C24 C19 120.027 1.50 +DU6 C23 C24 H7 120.098 1.50 +DU6 C19 C24 H7 119.875 1.50 +DU6 N01 C02 C09 125.457 3.00 +DU6 N01 C02 C03 108.109 3.00 +DU6 C09 C02 C03 126.434 3.00 +DU6 C02 C03 S04 112.438 3.00 +DU6 C02 C03 H8 123.985 3.00 +DU6 S04 C03 H8 123.577 3.00 +DU6 N06 C05 N01 110.825 1.50 +DU6 N06 C05 S04 138.882 1.50 +DU6 N01 C05 S04 110.293 1.50 +DU6 C08 C07 N06 109.430 3.00 +DU6 C08 C07 H9 125.466 3.00 +DU6 N06 C07 H9 125.104 1.50 +DU6 C10 C08 C07 130.014 3.00 +DU6 C10 C08 N01 122.660 1.50 +DU6 C07 C08 N01 107.325 3.00 +DU6 C11 C09 C02 180.000 3.00 +DU6 C12 C11 C09 180.000 3.00 +DU6 C13 C12 C14 58.993 3.00 +DU6 C13 C12 C11 119.131 1.61 +DU6 C13 C12 H10 115.973 1.50 +DU6 C14 C12 C11 119.131 1.61 +DU6 C14 C12 H10 115.973 1.50 +DU6 C11 C12 H10 115.697 1.50 +DU6 C13 C14 C12 60.506 1.50 +DU6 C13 C14 H11 117.797 2.46 +DU6 C13 C14 H12 117.797 2.46 +DU6 C12 C14 H11 117.799 1.59 +DU6 C12 C14 H12 117.799 1.59 +DU6 H11 C14 H12 114.685 3.00 +DU6 N18 C16 O17 123.511 1.50 +DU6 N18 C16 N15 113.694 1.86 +DU6 O17 C16 N15 122.795 2.12 +DU6 C20 C19 C24 119.247 1.50 +DU6 C20 C19 N18 120.376 3.00 +DU6 C24 C19 N18 120.376 3.00 +DU6 C22 C23 C24 120.381 1.50 +DU6 C22 C23 H13 120.170 1.50 +DU6 C24 C23 H13 119.449 1.50 +DU6 N26 C25 C22 180.000 3.00 +DU6 C08 N01 C05 107.799 2.37 +DU6 C08 N01 C02 142.852 3.00 +DU6 C05 N01 C02 109.348 3.00 +DU6 C07 N06 C05 104.620 1.50 +DU6 C16 N15 C10 122.338 2.83 +DU6 C16 N15 H14 118.863 2.72 +DU6 C10 N15 H14 118.799 1.50 +DU6 C19 N18 C16 127.153 2.44 +DU6 C19 N18 H15 116.584 3.00 +DU6 C16 N18 H15 116.263 3.00 +DU6 C05 S04 C03 99.812 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -207,31 +255,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DU6 sp2_sp3_8 C07 C08 C10 N15 -90.000 10.0 6 -DU6 sp2_sp3_4 H14 N15 C10 H1 180.000 10.0 6 -DU6 const_15 C10 C08 N01 C05 180.000 10.0 2 -DU6 sp2_sp2_21 N01 C02 C03 S04 0.000 5.0 2 -DU6 sp3_sp3_15 C11 C12 C14 H12 60.000 10.0 3 -DU6 sp2_sp2_19 O17 C16 N15 C10 0.000 5.0 2 -DU6 sp2_sp2_17 N18 C16 N15 C10 180.000 5.0 2 -DU6 sp2_sp2_11 C24 C19 N18 C16 0.000 5.0 2 -DU6 sp3_sp3_21 C11 C12 C13 H4 60.000 10.0 3 -DU6 sp2_sp2_9 C20 C19 N18 C16 180.000 5.0 2 -DU6 const_19 H5 C20 C21 C22 180.000 10.0 2 -DU6 const_24 H6 C21 C22 C25 0.000 10.0 2 -DU6 const_29 C22 C23 C24 C19 0.000 10.0 2 -DU6 const_37 C24 C19 C20 C21 0.000 10.0 2 -DU6 other_tor_1 N26 C25 C22 C21 90.000 10.0 1 -DU6 const_31 H13 C23 C24 C19 180.000 10.0 2 -DU6 sp2_sp2_22 N01 C02 C03 H8 180.000 5.0 2 -DU6 sp2_sp2_4 C09 C02 N01 C08 0.000 5.0 2 -DU6 sp2_sp2_23 C03 C02 N01 C08 180.000 5.0 2 -DU6 sp2_sp2_7 C02 C03 S04 C05 0.000 5.0 2 -DU6 const_sp2_sp2_1 N06 C05 N01 C08 0.000 5.0 2 -DU6 const_sp2_sp2_5 N01 C05 N06 C07 0.000 5.0 2 -DU6 sp2_sp2_6 N06 C05 S04 C03 180.000 5.0 2 -DU6 const_10 N06 C07 C08 C10 180.000 10.0 2 -DU6 const_sp2_sp2_7 C08 C07 N06 C05 0.000 5.0 2 +DU6 sp2_sp3_1 C07 C08 C10 N15 -90.000 20.0 6 +DU6 sp2_sp3_2 C16 N15 C10 C08 120.000 20.0 6 +DU6 const_0 C10 C08 N01 C05 180.000 0.0 1 +DU6 sp3_sp3_1 C11 C12 C14 C13 180.000 10.0 3 +DU6 sp2_sp2_1 N18 C16 N15 C10 180.000 5.0 2 +DU6 sp2_sp2_2 O17 C16 N18 C19 0.000 5.0 2 +DU6 sp2_sp2_3 C20 C19 N18 C16 180.000 5.0 2 +DU6 sp3_sp3_2 C11 C12 C13 C14 180.000 10.0 3 +DU6 const_1 N18 C19 C20 C21 180.000 0.0 1 +DU6 const_2 C19 C20 C21 C22 0.000 0.0 1 +DU6 const_3 C20 C21 C22 C25 180.000 0.0 1 +DU6 const_4 C25 C22 C23 C24 180.000 0.0 1 +DU6 const_5 N18 C19 C24 C23 180.000 0.0 1 +DU6 const_6 C22 C23 C24 C19 0.000 0.0 1 +DU6 sp2_sp2_4 C09 C02 N01 C08 0.000 5.0 1 +DU6 sp2_sp2_5 C09 C02 C03 H8 0.000 5.0 1 +DU6 sp2_sp2_6 C02 C03 S04 C05 0.000 5.0 1 +DU6 const_7 N06 C05 N01 C08 0.000 0.0 1 +DU6 const_8 N01 C05 N06 C07 0.000 0.0 1 +DU6 sp2_sp2_7 N06 C05 S04 C03 180.000 5.0 1 +DU6 const_9 N06 C07 C08 C10 180.000 0.0 1 +DU6 const_10 C08 C07 N06 C05 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -240,66 +286,99 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -DU6 chir_1 C12 C11 C13 C14 both +DU6 chir_1 C12 C11 C13 C14 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DU6 plan-1 C02 0.020 -DU6 plan-1 C03 0.020 -DU6 plan-1 C05 0.020 -DU6 plan-1 C07 0.020 -DU6 plan-1 C08 0.020 -DU6 plan-1 C09 0.020 -DU6 plan-1 C10 0.020 -DU6 plan-1 H8 0.020 -DU6 plan-1 H9 0.020 -DU6 plan-1 N01 0.020 -DU6 plan-1 N06 0.020 -DU6 plan-1 S04 0.020 -DU6 plan-2 C19 0.020 -DU6 plan-2 C20 0.020 -DU6 plan-2 C21 0.020 -DU6 plan-2 C22 0.020 -DU6 plan-2 C23 0.020 -DU6 plan-2 C24 0.020 -DU6 plan-2 C25 0.020 -DU6 plan-2 H13 0.020 -DU6 plan-2 H5 0.020 -DU6 plan-2 H6 0.020 -DU6 plan-2 H7 0.020 -DU6 plan-2 N18 0.020 -DU6 plan-3 C16 0.020 -DU6 plan-3 N15 0.020 -DU6 plan-3 N18 0.020 -DU6 plan-3 O17 0.020 -DU6 plan-4 C10 0.020 -DU6 plan-4 C16 0.020 -DU6 plan-4 H14 0.020 -DU6 plan-4 N15 0.020 -DU6 plan-5 C16 0.020 -DU6 plan-5 C19 0.020 -DU6 plan-5 H15 0.020 -DU6 plan-5 N18 0.020 +DU6 plan-1 C02 0.020 +DU6 plan-1 C05 0.020 +DU6 plan-1 C07 0.020 +DU6 plan-1 C08 0.020 +DU6 plan-1 C10 0.020 +DU6 plan-1 H9 0.020 +DU6 plan-1 N01 0.020 +DU6 plan-1 N06 0.020 +DU6 plan-1 S04 0.020 +DU6 plan-2 C19 0.020 +DU6 plan-2 C20 0.020 +DU6 plan-2 C21 0.020 +DU6 plan-2 C22 0.020 +DU6 plan-2 C23 0.020 +DU6 plan-2 C24 0.020 +DU6 plan-2 C25 0.020 +DU6 plan-2 H13 0.020 +DU6 plan-2 H5 0.020 +DU6 plan-2 H6 0.020 +DU6 plan-2 H7 0.020 +DU6 plan-2 N18 0.020 +DU6 plan-3 C02 0.020 +DU6 plan-3 C03 0.020 +DU6 plan-3 C09 0.020 +DU6 plan-3 N01 0.020 +DU6 plan-4 C02 0.020 +DU6 plan-4 C03 0.020 +DU6 plan-4 H8 0.020 +DU6 plan-4 S04 0.020 +DU6 plan-5 C16 0.020 +DU6 plan-5 N15 0.020 +DU6 plan-5 N18 0.020 +DU6 plan-5 O17 0.020 +DU6 plan-6 C10 0.020 +DU6 plan-6 C16 0.020 +DU6 plan-6 H14 0.020 +DU6 plan-6 N15 0.020 +DU6 plan-7 C16 0.020 +DU6 plan-7 C19 0.020 +DU6 plan-7 H15 0.020 +DU6 plan-7 N18 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DU6 ring-1 C05 YES +DU6 ring-1 C07 YES +DU6 ring-1 C08 YES +DU6 ring-1 N01 YES +DU6 ring-1 N06 YES +DU6 ring-2 C13 NO +DU6 ring-2 C12 NO +DU6 ring-2 C14 NO +DU6 ring-3 C20 YES +DU6 ring-3 C21 YES +DU6 ring-3 C22 YES +DU6 ring-3 C24 YES +DU6 ring-3 C19 YES +DU6 ring-3 C23 YES +DU6 ring-4 C02 NO +DU6 ring-4 C03 NO +DU6 ring-4 C05 NO +DU6 ring-4 N01 NO +DU6 ring-4 S04 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -DU6 InChI InChI 1.03 InChI=1S/C19H15N5OS/c20-9-14-3-6-15(7-4-14)23-18(25)21-10-17-11-22-19-24(17)16(12-26-19)8-5-13-1-2-13/h3-4,6-7,11-13H,1-2,10H2,(H2,21,23,25) -DU6 InChIKey InChI 1.03 JCNMORLJVKCDDB-UHFFFAOYSA-N -DU6 SMILES_CANONICAL CACTVS 3.385 O=C(NCc1cnc2scc(C#CC3CC3)n12)Nc4ccc(cc4)C#N -DU6 SMILES CACTVS 3.385 O=C(NCc1cnc2scc(C#CC3CC3)n12)Nc4ccc(cc4)C#N -DU6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(ccc1C#N)NC(=O)NCc2cnc3n2c(cs3)C#CC4CC4 -DU6 SMILES "OpenEye OEToolkits" 2.0.7 c1cc(ccc1C#N)NC(=O)NCc2cnc3n2c(cs3)C#CC4CC4 +DU6 InChI InChI 1.03 "InChI=1S/C19H15N5OS/c20-9-14-3-6-15(7-4-14)23-18(25)21-10-17-11-22-19-24(17)16(12-26-19)8-5-13-1-2-13/h3-4,6-7,11-13H,1-2,10H2,(H2,21,23,25)" +DU6 InChIKey InChI 1.03 JCNMORLJVKCDDB-UHFFFAOYSA-N +DU6 SMILES_CANONICAL CACTVS 3.385 "O=C(NCc1cnc2scc(C#CC3CC3)n12)Nc4ccc(cc4)C#N" +DU6 SMILES CACTVS 3.385 "O=C(NCc1cnc2scc(C#CC3CC3)n12)Nc4ccc(cc4)C#N" +DU6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C#N)NC(=O)NCc2cnc3n2c(cs3)C#CC4CC4" +DU6 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C#N)NC(=O)NCc2cnc3n2c(cs3)C#CC4CC4" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DU6 acedrg 243 "dictionary generator" -DU6 acedrg_database 11 "data source" -DU6 rdkit 2017.03.2 "Chemoinformatics tool" -DU6 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DU6 acedrg 326 "dictionary generator" +DU6 acedrg_database 12 "data source" +DU6 rdkit 2023.03.3 "Chemoinformatics tool" +DU6 servalcat 0.4.120 'optimization tool' diff --git a/d/DUV.cif b/d/DUV.cif index c4df550c2..7a82210b3 100644 --- a/d/DUV.cif +++ b/d/DUV.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,68 +7,95 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DUV DUV "(2R)-2-methanoylhept-6-ynoic acid" NON-POLYMER 20 11 . -# +DUV DUV "(2R)-2-methanoylhept-6-ynoic acid" NON-POLYMER 20 11 . + data_comp_DUV -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DUV O1 O O 0 -12.038 55.704 -20.777 -DUV C2 C C 0 -12.606 55.020 -19.906 -DUV O3 O OC -1 -13.841 54.926 -19.785 -DUV C4 C CH1 0 -11.723 54.240 -18.914 -DUV C5 C CH2 0 -11.874 52.731 -19.131 -DUV C6 C CH2 0 -11.226 52.221 -20.407 -DUV C7 C CH2 0 -11.105 50.704 -20.483 -DUV C8 C CSP 0 -10.542 50.239 -21.776 -DUV C9 C CSP 0 -10.153 49.885 -22.833 -DUV C10 C C1 0 -12.049 54.611 -17.456 -DUV O11 O O 0 -13.077 54.261 -16.953 -DUV H2 H H 0 -10.789 54.479 -19.085 -DUV H3 H H 0 -12.830 52.504 -19.153 -DUV H4 H H 0 -11.474 52.258 -18.368 -DUV H5 H H 0 -10.330 52.610 -20.483 -DUV H6 H H 0 -11.751 52.531 -21.174 -DUV H7 H H 0 -11.994 50.301 -20.360 -DUV H8 H H 0 -10.527 50.388 -19.753 -DUV H9 H H 0 -9.793 49.624 -23.675 -DUV H10 H H 0 -11.425 55.122 -16.954 +DUV O1 O1 O O 0 -11.956 55.772 -20.688 +DUV C2 C1 C C 0 -12.567 55.016 -19.900 +DUV O3 O2 O OC -1 -13.814 54.871 -19.920 +DUV C4 C2 C CH1 0 -11.729 54.238 -18.866 +DUV C5 C3 C CH2 0 -11.790 52.718 -19.110 +DUV C6 C4 C CH2 0 -10.973 52.167 -20.277 +DUV C7 C5 C CH2 0 -11.136 50.670 -20.552 +DUV C8 C6 C CSP 0 -10.603 50.272 -21.858 +DUV C9 C7 C CSP 0 -10.179 49.956 -22.910 +DUV C10 C8 C C1 0 -12.144 54.606 -17.428 +DUV O11 O3 O O 0 -13.256 54.514 -17.006 +DUV H2 H2 H H 0 -10.783 54.523 -18.956 +DUV H3 H3 H H 0 -11.492 52.260 -18.294 +DUV H4 H4 H H 0 -12.729 52.470 -19.252 +DUV H5 H5 H H 0 -11.218 52.661 -21.091 +DUV H6 H6 H H 0 -10.023 52.349 -20.103 +DUV H7 H7 H H 0 -10.678 50.161 -19.853 +DUV H8 H8 H H 0 -12.086 50.431 -20.514 +DUV H9 H9 H H 0 -9.836 49.700 -23.762 +DUV H10 H10 H H 0 -11.429 54.917 -16.903 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DUV O1 O(CCO) +DUV C2 C(CCCH)(O)2 +DUV O3 O(CCO) +DUV C4 C(CCHH)(CHO)(COO)(H) +DUV C5 C(CCCH)(CCHH)(H)2 +DUV C6 C(CCHH)2(H)2 +DUV C7 C(CCHH)(CC)(H)2 +DUV C8 C(CCHH)(CH) +DUV C9 C(CC)(H) +DUV C10 C(CCCH)(H)(O) +DUV O11 O(CCH) +DUV H2 H(CC3) +DUV H3 H(CCCH) +DUV H4 H(CCCH) +DUV H5 H(CCCH) +DUV H6 H(CCCH) +DUV H7 H(CCCH) +DUV H8 H(CCCH) +DUV H9 H(CC) +DUV H10 H(CCO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DUV C8 C9 TRIPLE n 1.180 0.0167 1.180 0.0167 -DUV C7 C8 SINGLE n 1.485 0.0200 1.485 0.0200 -DUV C6 C7 SINGLE n 1.524 0.0200 1.524 0.0200 -DUV O1 C2 DOUBLE n 1.244 0.0200 1.244 0.0200 -DUV C5 C6 SINGLE n 1.518 0.0198 1.518 0.0198 -DUV C2 O3 SINGLE n 1.244 0.0200 1.244 0.0200 -DUV C2 C4 SINGLE n 1.539 0.0100 1.539 0.0100 -DUV C4 C5 SINGLE n 1.530 0.0132 1.530 0.0132 -DUV C4 C10 SINGLE n 1.539 0.0100 1.539 0.0100 -DUV C10 O11 DOUBLE n 1.195 0.0200 1.195 0.0200 -DUV C4 H2 SINGLE n 1.089 0.0100 0.979 0.0200 -DUV C5 H3 SINGLE n 1.089 0.0100 0.982 0.0155 -DUV C5 H4 SINGLE n 1.089 0.0100 0.982 0.0155 -DUV C6 H5 SINGLE n 1.089 0.0100 0.980 0.0146 -DUV C6 H6 SINGLE n 1.089 0.0100 0.980 0.0146 -DUV C7 H7 SINGLE n 1.089 0.0100 0.983 0.0183 -DUV C7 H8 SINGLE n 1.089 0.0100 0.983 0.0183 -DUV C9 H9 SINGLE n 1.048 0.0100 0.950 0.0200 -DUV C10 H10 SINGLE n 1.082 0.0130 0.950 0.0200 +DUV C8 C9 TRIPLE n 1.178 0.0132 1.178 0.0132 +DUV C7 C8 SINGLE n 1.465 0.0110 1.465 0.0110 +DUV C6 C7 SINGLE n 1.523 0.0200 1.523 0.0200 +DUV O1 C2 DOUBLE n 1.251 0.0189 1.251 0.0189 +DUV C5 C6 SINGLE n 1.512 0.0200 1.512 0.0200 +DUV C2 O3 SINGLE n 1.251 0.0189 1.251 0.0189 +DUV C2 C4 SINGLE n 1.538 0.0100 1.538 0.0100 +DUV C4 C5 SINGLE n 1.535 0.0100 1.535 0.0100 +DUV C4 C10 SINGLE n 1.537 0.0128 1.537 0.0128 +DUV C10 O11 DOUBLE n 1.192 0.0119 1.192 0.0119 +DUV C4 H2 SINGLE n 1.092 0.0100 0.991 0.0200 +DUV C5 H3 SINGLE n 1.092 0.0100 0.980 0.0200 +DUV C5 H4 SINGLE n 1.092 0.0100 0.980 0.0200 +DUV C6 H5 SINGLE n 1.092 0.0100 0.982 0.0149 +DUV C6 H6 SINGLE n 1.092 0.0100 0.982 0.0149 +DUV C7 H7 SINGLE n 1.092 0.0100 0.979 0.0200 +DUV C7 H8 SINGLE n 1.092 0.0100 0.979 0.0200 +DUV C9 H9 SINGLE n 1.044 0.0220 0.953 0.0200 +DUV C10 H10 SINGLE n 1.085 0.0150 0.940 0.0116 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -77,38 +103,39 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DUV O1 C2 O3 124.400 1.50 -DUV O1 C2 C4 117.800 1.60 -DUV O3 C2 C4 117.800 1.60 -DUV C2 C4 C5 110.294 1.95 -DUV C2 C4 C10 111.575 3.00 -DUV C2 C4 H2 108.186 1.50 -DUV C5 C4 C10 110.294 1.95 -DUV C5 C4 H2 108.234 1.50 -DUV C10 C4 H2 108.186 1.50 -DUV C6 C5 C4 113.697 1.50 -DUV C6 C5 H3 108.469 1.50 -DUV C6 C5 H4 108.469 1.50 -DUV C4 C5 H3 108.882 1.50 -DUV C4 C5 H4 108.882 1.50 -DUV H3 C5 H4 107.657 1.50 -DUV C7 C6 C5 114.371 2.50 -DUV C7 C6 H5 108.651 1.50 -DUV C7 C6 H6 108.651 1.50 -DUV C5 C6 H5 108.762 1.50 -DUV C5 C6 H6 108.762 1.50 -DUV H5 C6 H6 107.646 1.50 -DUV C8 C7 C6 112.608 2.15 -DUV C8 C7 H7 108.843 1.50 -DUV C8 C7 H8 108.843 1.50 -DUV C6 C7 H7 109.246 1.50 -DUV C6 C7 H8 109.246 1.50 -DUV H7 C7 H8 107.879 1.85 -DUV C9 C8 C7 177.570 1.50 -DUV C8 C9 H9 179.884 1.50 -DUV C4 C10 O11 120.352 1.60 -DUV C4 C10 H10 119.610 2.53 -DUV O11 C10 H10 120.037 1.69 +DUV O1 C2 O3 123.943 2.39 +DUV O1 C2 C4 118.029 2.41 +DUV O3 C2 C4 118.029 2.41 +DUV C2 C4 C5 110.184 3.00 +DUV C2 C4 C10 110.957 3.00 +DUV C2 C4 H2 108.461 1.50 +DUV C5 C4 C10 110.184 3.00 +DUV C5 C4 H2 108.083 2.96 +DUV C10 C4 H2 107.983 3.00 +DUV C6 C5 C4 115.982 3.00 +DUV C6 C5 H3 108.411 1.50 +DUV C6 C5 H4 108.411 1.50 +DUV C4 C5 H3 108.724 1.50 +DUV C4 C5 H4 108.724 1.50 +DUV H3 C5 H4 107.516 1.50 +DUV C7 C6 C5 112.948 3.00 +DUV C7 C6 H5 108.822 1.50 +DUV C7 C6 H6 108.822 1.50 +DUV C5 C6 H5 108.686 1.50 +DUV C5 C6 H6 108.686 1.50 +DUV H5 C6 H6 107.566 1.82 +DUV C8 C7 C6 113.216 3.00 +DUV C8 C7 H7 108.996 1.50 +DUV C8 C7 H8 108.996 1.50 +DUV C6 C7 H7 109.283 1.50 +DUV C6 C7 H8 109.283 1.50 +DUV H7 C7 H8 107.484 3.00 +DUV C9 C8 C7 180.000 3.00 +DUV C8 C9 H9 180.000 3.00 +DUV C4 C10 O11 123.215 3.00 +DUV C4 C10 H10 113.922 3.00 +DUV O11 C10 H10 122.863 2.42 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -119,13 +146,12 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DUV sp2_sp3_1 O1 C2 C4 C5 0.000 10.0 6 -DUV sp3_sp3_22 C2 C4 C5 C6 180.000 10.0 3 -DUV sp2_sp3_7 O11 C10 C4 C2 0.000 10.0 6 -DUV sp3_sp3_13 C4 C5 C6 C7 180.000 10.0 3 -DUV sp3_sp3_4 C5 C6 C7 C8 180.000 10.0 3 -DUV sp3_sp3_1 C9 C8 C7 C6 180.000 10.0 3 -DUV other_tor_1 C7 C8 C9 H9 180.000 10.0 1 +DUV sp2_sp3_1 O1 C2 C4 C5 0.000 20.0 6 +DUV sp3_sp3_1 C2 C4 C5 C6 180.000 10.0 3 +DUV sp2_sp3_2 O11 C10 C4 C2 0.000 20.0 6 +DUV sp3_sp3_2 C4 C5 C6 C7 180.000 10.0 3 +DUV sp3_sp3_3 C5 C6 C7 C8 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -134,38 +160,41 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -DUV chir_1 C4 C2 C10 C5 negative +DUV chir_1 C4 C2 C10 C5 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DUV plan-1 C2 0.020 -DUV plan-1 C4 0.020 -DUV plan-1 O1 0.020 -DUV plan-1 O3 0.020 -DUV plan-2 C10 0.020 -DUV plan-2 C4 0.020 -DUV plan-2 H10 0.020 -DUV plan-2 O11 0.020 +DUV plan-1 C2 0.020 +DUV plan-1 C4 0.020 +DUV plan-1 O1 0.020 +DUV plan-1 O3 0.020 +DUV plan-2 C10 0.020 +DUV plan-2 C4 0.020 +DUV plan-2 H10 0.020 +DUV plan-2 O11 0.020 + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -DUV InChI InChI 1.03 InChI=1S/C8H10O3/c1-2-3-4-5-7(6-9)8(10)11/h1,6-7H,3-5H2,(H,10,11)/t7-/m1/s1 -DUV InChIKey InChI 1.03 XEBGKYCHRCIWRY-SSDOTTSWSA-N -DUV SMILES_CANONICAL CACTVS 3.385 OC(=O)[C@H](CCCC#C)C=O -DUV SMILES CACTVS 3.385 OC(=O)[CH](CCCC#C)C=O -DUV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C#CCCC[C@H](C=O)C(=O)O -DUV SMILES "OpenEye OEToolkits" 2.0.6 C#CCCCC(C=O)C(=O)O +DUV InChI InChI 1.03 "InChI=1S/C8H10O3/c1-2-3-4-5-7(6-9)8(10)11/h1,6-7H,3-5H2,(H,10,11)/t7-/m1/s1" +DUV InChIKey InChI 1.03 XEBGKYCHRCIWRY-SSDOTTSWSA-N +DUV SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@H](CCCC#C)C=O" +DUV SMILES CACTVS 3.385 "OC(=O)[CH](CCCC#C)C=O" +DUV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C#CCCC[C@H](C=O)C(=O)O" +DUV SMILES "OpenEye OEToolkits" 2.0.6 "C#CCCCC(C=O)C(=O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DUV acedrg 243 "dictionary generator" -DUV acedrg_database 11 "data source" -DUV rdkit 2017.03.2 "Chemoinformatics tool" -DUV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DUV acedrg 326 "dictionary generator" +DUV acedrg_database 12 "data source" +DUV rdkit 2023.03.3 "Chemoinformatics tool" +DUV servalcat 0.4.120 'optimization tool' diff --git a/d/DWG.cif b/d/DWG.cif index 20f317aaf..def7264b1 100644 --- a/d/DWG.cif +++ b/d/DWG.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,143 +7,205 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DWG DWG (6aS,7S,9S,10aS)-7-methyl-8-oxo-10a-phenyl-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile NON-POLYMER 55 31 . -# +DWG DWG "(6aS,7S,9S,10aS)-7-methyl-8-oxo-10a-phenyl-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile" NON-POLYMER 55 31 . + data_comp_DWG -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DWG C4 C CR6 0 0.997 221.843 69.771 -DWG C5 C CH1 0 1.779 221.746 71.070 -DWG C6 C CSP 0 0.993 222.467 72.090 -DWG C8 C CH2 0 3.217 222.275 71.045 -DWG C10 C CR6 0 4.170 222.130 68.630 -DWG C13 C CR16 0 5.118 220.496 66.530 -DWG C15 C CR16 0 4.963 222.646 67.595 -DWG C20 C CR66 0 4.836 225.371 69.859 -DWG C21 C CR66 0 4.803 223.990 70.177 -DWG C26 C CR16 0 9.775 223.923 73.421 -DWG C28 C CR16 0 11.804 224.972 72.673 -DWG C12 C CR16 0 4.342 219.958 67.532 -DWG C14 C CR16 0 5.427 221.835 66.560 -DWG C27 C CR16 0 11.069 224.363 73.669 -DWG C29 C CR16 0 11.248 225.144 71.423 -DWG C11 C CR16 0 3.871 220.760 68.571 -DWG C30 C CR16 0 9.957 224.706 71.160 -DWG C32 C CR16 0 5.985 226.139 70.311 -DWG C25 C CR6 0 9.206 224.094 72.161 -DWG C23 C CR6 0 6.868 224.227 71.235 -DWG C19 C CH2 0 3.718 226.040 69.092 -DWG C18 C CH2 0 2.758 225.065 68.430 -DWG C2 C CH1 0 1.220 223.075 68.910 -DWG C16 C CH1 0 2.427 223.923 69.395 -DWG C9 C CT 0 3.668 223.055 69.761 -DWG C1 C CH3 0 -0.075 223.883 68.774 -DWG N7 N NSP 0 0.339 223.037 72.844 -DWG N31 N NRD6 0 6.969 225.553 70.989 -DWG N22 N NRD6 0 5.834 223.440 70.850 -DWG N24 N NH1 0 7.885 223.641 71.925 -DWG O33 O O 0 0.238 220.961 69.430 -DWG H1 H H 0 1.804 220.793 71.337 -DWG H2 H H 0 3.828 221.521 71.181 -DWG H3 H H 0 3.333 222.872 71.815 -DWG H4 H H 0 5.434 219.950 65.828 -DWG H5 H H 0 5.190 223.573 67.586 -DWG H6 H H 0 9.278 223.509 74.106 -DWG H7 H H 0 12.684 225.269 72.846 -DWG H8 H H 0 4.126 219.039 67.518 -DWG H9 H H 0 5.958 222.210 65.875 -DWG H10 H H 0 11.445 224.243 74.525 -DWG H11 H H 0 11.748 225.559 70.739 -DWG H12 H H 0 3.339 220.357 69.247 -DWG H13 H H 0 9.583 224.830 70.304 -DWG H14 H H 0 6.034 227.058 70.124 -DWG H15 H H 0 4.106 226.618 68.401 -DWG H16 H H 0 3.210 226.614 69.704 -DWG H17 H H 0 3.156 224.705 67.613 -DWG H18 H H 0 1.938 225.538 68.184 -DWG H19 H H 0 1.438 222.754 68.004 -DWG H20 H H 0 2.130 224.373 70.232 -DWG H21 H H 0 -0.832 223.358 69.079 -DWG H22 H H 0 -0.207 224.122 67.843 -DWG H23 H H 0 -0.012 224.692 69.305 -DWG H24 H H 0 7.687 222.866 72.282 +DWG C4 C1 C CR6 0 1.032 221.839 69.847 +DWG C5 C2 C CH1 0 1.828 221.795 71.169 +DWG C6 C3 C CSP 0 1.034 222.420 72.240 +DWG C8 C4 C CH2 0 3.240 222.404 71.062 +DWG C10 C5 C CR6 0 4.216 222.118 68.608 +DWG C13 C6 C CR16 0 5.289 220.451 66.584 +DWG C15 C7 C CR16 0 5.034 222.611 67.581 +DWG C20 C8 C CR66 0 4.841 225.407 69.634 +DWG C21 C9 C CR66 0 4.797 224.054 70.058 +DWG C26 C10 C CR16 0 9.846 223.332 73.132 +DWG C28 C11 C CR16 0 11.828 224.666 72.959 +DWG C12 C12 C CR16 0 4.503 219.923 67.570 +DWG C14 C13 C CR16 0 5.553 221.790 66.587 +DWG C27 C14 C CR16 0 11.146 223.615 73.520 +DWG C29 C15 C CR16 0 11.215 225.440 72.006 +DWG C11 C16 C CR16 0 3.976 220.736 68.566 +DWG C30 C17 C CR16 0 9.915 225.174 71.611 +DWG C32 C18 C CR16 0 5.947 226.158 70.010 +DWG C25 C19 C CR6 0 9.212 224.105 72.162 +DWG C23 C20 C CR6 0 6.868 224.356 71.087 +DWG C19 C21 C CH2 0 3.724 226.028 68.822 +DWG C18 C22 C CH2 0 2.692 225.046 68.281 +DWG C2 C23 C CH1 0 1.103 223.109 69.010 +DWG C16 C24 C CH1 0 2.379 223.958 69.325 +DWG C9 C25 C CT 0 3.661 223.088 69.700 +DWG C1 C26 C CH3 0 -0.254 223.812 69.137 +DWG N7 N1 N NSP 0 0.419 222.904 73.068 +DWG N31 N2 N N20 0 6.961 225.652 70.721 +DWG N22 N3 N N20 0 5.837 223.556 70.750 +DWG N24 N4 N NH1 0 7.875 223.772 71.805 +DWG O33 O1 O O 0 0.393 220.872 69.484 +DWG H1 H1 H H 0 1.925 220.856 71.439 +DWG H2 H2 H H 0 3.336 223.072 71.777 +DWG H3 H3 H H 0 3.889 221.694 71.255 +DWG H4 H4 H H 0 5.645 219.896 65.909 +DWG H5 H5 H H 0 5.233 223.540 67.543 +DWG H6 H6 H H 0 9.390 222.608 73.525 +DWG H7 H7 H H 0 12.713 224.855 73.228 +DWG H8 H8 H H 0 4.316 218.998 67.576 +DWG H9 H9 H H 0 6.094 222.164 65.910 +DWG H10 H10 H H 0 11.563 223.081 74.175 +DWG H11 H11 H H 0 11.680 226.163 71.618 +DWG H12 H12 H H 0 3.436 220.330 69.231 +DWG H13 H13 H H 0 9.514 225.708 70.952 +DWG H14 H14 H H 0 5.984 227.058 69.749 +DWG H15 H15 H H 0 3.259 226.692 69.378 +DWG H16 H16 H H 0 4.116 226.515 68.063 +DWG H17 H17 H H 0 3.029 224.629 67.463 +DWG H18 H18 H H 0 1.873 225.538 68.055 +DWG H19 H19 H H 0 1.174 222.824 68.071 +DWG H20 H20 H H 0 2.172 224.493 70.138 +DWG H21 H21 H H 0 -0.967 223.185 68.928 +DWG H22 H22 H H 0 -0.295 224.561 68.518 +DWG H23 H23 H H 0 -0.367 224.138 70.046 +DWG H24 H24 H H 0 7.617 222.991 72.117 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DWG C4 C[6](C[6]C[6,6]CH)(C[6]C[6]CH)(O){2|C<4>,3|H<1>} +DWG C5 C[6](C[6]C[6,6]HH)(C[6]C[6]O)(CN)(H){1|H<1>,2|C<3>,2|C<4>} +DWG C6 C(C[6]C[6]2H)(N) +DWG C8 C[6](C[6,6]C[6,6a]C[6,6]C[6a])(C[6]C[6]CH)(H)2{1|H<1>,1|N<2>,1|O<1>,2|C<4>,3|C<3>} +DWG C10 C[6a](C[6,6]C[6,6a]C[6,6]C[6])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,3|C<4>,5|H<1>} +DWG C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +DWG C15 C[6a](C[6a]C[6,6]C[6a])(C[6a]C[6a]H)(H){2|C<3>,2|C<4>,2|H<1>} +DWG C20 C[6,6a](C[6,6a]C[6,6]N[6a])(C[6a]N[6a]H)(C[6]C[6]HH){2|C<3>,2|C<4>,2|H<1>} +DWG C21 C[6,6a](C[6,6]C[6,6]C[6a]C[6])(C[6,6a]C[6a]C[6])(N[6a]C[6a]){1|N<2>,1|N<3>,2|C<3>,3|C<4>,6|H<1>} +DWG C26 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +DWG C28 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +DWG C12 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +DWG C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +DWG C27 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +DWG C29 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +DWG C11 C[6a](C[6a]C[6,6]C[6a])(C[6a]C[6a]H)(H){2|C<3>,2|C<4>,2|H<1>} +DWG C30 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +DWG C32 C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a])(H){1|N<2>,1|N<3>,2|C<4>,2|H<1>} +DWG C25 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,2|H<1>} +DWG C23 C[6a](N[6a]C[6,6a])(N[6a]C[6a])(NC[6a]H){1|C<3>,1|C<4>,1|H<1>} +DWG C19 C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(H)2{2|C<4>,2|H<1>,2|N<2>} +DWG C18 C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(H)2{1|H<1>,2|C<4>,4|C<3>} +DWG C2 C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(CH3)(H){1|C<2>,2|C<3>,2|C<4>,3|H<1>} +DWG C16 C[6,6](C[6,6]C[6,6a]C[6a]C[6])(C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<4>,1|N<2>,1|O<1>,3|C<3>,4|H<1>} +DWG C9 C[6,6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6]2H)(C[6a]C[6a]2)(C[6]C[6]HH){1|C<2>,2|C<4>,5|C<3>,6|H<1>} +DWG C1 C(C[6]C[6,6]C[6]H)(H)3 +DWG N7 N(CC[6]) +DWG N31 N[6a](C[6a]C[6,6a]H)(C[6a]N[6a]N){1|C<3>,1|C<4>} +DWG N22 N[6a](C[6,6a]C[6,6a]C[6,6])(C[6a]N[6a]N){2|C<3>,3|C<4>} +DWG N24 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +DWG O33 O(C[6]C[6]2) +DWG H1 H(C[6]C[6]2C) +DWG H2 H(C[6]C[6,6]C[6]H) +DWG H3 H(C[6]C[6,6]C[6]H) +DWG H4 H(C[6a]C[6a]2) +DWG H5 H(C[6a]C[6a]2) +DWG H6 H(C[6a]C[6a]2) +DWG H7 H(C[6a]C[6a]2) +DWG H8 H(C[6a]C[6a]2) +DWG H9 H(C[6a]C[6a]2) +DWG H10 H(C[6a]C[6a]2) +DWG H11 H(C[6a]C[6a]2) +DWG H12 H(C[6a]C[6a]2) +DWG H13 H(C[6a]C[6a]2) +DWG H14 H(C[6a]C[6,6a]N[6a]) +DWG H15 H(C[6]C[6,6a]C[6]H) +DWG H16 H(C[6]C[6,6a]C[6]H) +DWG H17 H(C[6]C[6,6]C[6]H) +DWG H18 H(C[6]C[6,6]C[6]H) +DWG H19 H(C[6]C[6,6]C[6]C) +DWG H20 H(C[6,6]C[6,6]C[6]2) +DWG H21 H(CC[6]HH) +DWG H22 H(CC[6]HH) +DWG H23 H(CC[6]HH) +DWG H24 H(NC[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DWG C13 C14 DOUBLE y 1.374 0.0127 1.374 0.0127 -DWG C15 C14 SINGLE y 1.391 0.0100 1.391 0.0100 -DWG C13 C12 SINGLE y 1.376 0.0124 1.376 0.0124 -DWG C10 C15 DOUBLE y 1.392 0.0100 1.392 0.0100 -DWG C12 C11 DOUBLE y 1.391 0.0100 1.391 0.0100 -DWG C19 C18 SINGLE n 1.519 0.0101 1.519 0.0101 -DWG C18 C16 SINGLE n 1.527 0.0100 1.527 0.0100 -DWG C10 C11 SINGLE y 1.392 0.0100 1.392 0.0100 -DWG C10 C9 SINGLE n 1.522 0.0118 1.522 0.0118 -DWG C20 C19 SINGLE n 1.510 0.0100 1.510 0.0100 -DWG C2 C1 SINGLE n 1.528 0.0100 1.528 0.0100 -DWG C2 C16 SINGLE n 1.547 0.0100 1.547 0.0100 -DWG C4 C2 SINGLE n 1.515 0.0100 1.515 0.0100 -DWG C16 C9 SINGLE n 1.535 0.0152 1.535 0.0152 -DWG C20 C32 DOUBLE y 1.454 0.0100 1.454 0.0100 -DWG C20 C21 SINGLE y 1.410 0.0133 1.410 0.0133 -DWG C21 C9 SINGLE n 1.519 0.0100 1.519 0.0100 -DWG C8 C9 SINGLE n 1.549 0.0137 1.549 0.0137 -DWG C32 N31 SINGLE y 1.328 0.0100 1.328 0.0100 -DWG C21 N22 DOUBLE y 1.335 0.0143 1.335 0.0143 -DWG C4 O33 DOUBLE n 1.212 0.0100 1.212 0.0100 -DWG C4 C5 SINGLE n 1.516 0.0100 1.516 0.0100 -DWG C23 N31 DOUBLE y 1.343 0.0119 1.343 0.0119 -DWG C23 N22 SINGLE y 1.343 0.0120 1.343 0.0120 -DWG C23 N24 SINGLE n 1.353 0.0130 1.353 0.0130 -DWG C5 C8 SINGLE n 1.523 0.0100 1.523 0.0100 -DWG C5 C6 SINGLE n 1.474 0.0100 1.474 0.0100 -DWG C29 C30 DOUBLE y 1.385 0.0100 1.385 0.0100 -DWG C30 C25 SINGLE y 1.388 0.0100 1.388 0.0100 -DWG C25 N24 SINGLE n 1.413 0.0102 1.413 0.0102 -DWG C28 C29 SINGLE y 1.376 0.0112 1.376 0.0112 -DWG C26 C25 DOUBLE y 1.388 0.0100 1.388 0.0100 -DWG C6 N7 TRIPLE n 1.149 0.0200 1.149 0.0200 -DWG C28 C27 DOUBLE y 1.376 0.0124 1.376 0.0124 -DWG C26 C27 SINGLE y 1.385 0.0100 1.385 0.0100 -DWG C5 H1 SINGLE n 1.089 0.0100 0.990 0.0100 -DWG C8 H2 SINGLE n 1.089 0.0100 0.980 0.0154 -DWG C8 H3 SINGLE n 1.089 0.0100 0.980 0.0154 -DWG C13 H4 SINGLE n 1.082 0.0130 0.944 0.0161 -DWG C15 H5 SINGLE n 1.082 0.0130 0.956 0.0170 -DWG C26 H6 SINGLE n 1.082 0.0130 0.943 0.0178 -DWG C28 H7 SINGLE n 1.082 0.0130 0.944 0.0161 -DWG C12 H8 SINGLE n 1.082 0.0130 0.944 0.0175 -DWG C14 H9 SINGLE n 1.082 0.0130 0.944 0.0175 -DWG C27 H10 SINGLE n 1.082 0.0130 0.943 0.0172 -DWG C29 H11 SINGLE n 1.082 0.0130 0.943 0.0172 -DWG C11 H12 SINGLE n 1.082 0.0130 0.956 0.0170 -DWG C30 H13 SINGLE n 1.082 0.0130 0.943 0.0178 -DWG C32 H14 SINGLE n 1.082 0.0130 0.939 0.0199 -DWG C19 H15 SINGLE n 1.089 0.0100 0.981 0.0200 -DWG C19 H16 SINGLE n 1.089 0.0100 0.981 0.0200 -DWG C18 H17 SINGLE n 1.089 0.0100 0.979 0.0114 -DWG C18 H18 SINGLE n 1.089 0.0100 0.979 0.0114 -DWG C2 H19 SINGLE n 1.089 0.0100 0.986 0.0129 -DWG C16 H20 SINGLE n 1.089 0.0100 0.994 0.0200 -DWG C1 H21 SINGLE n 1.089 0.0100 0.970 0.0158 -DWG C1 H22 SINGLE n 1.089 0.0100 0.970 0.0158 -DWG C1 H23 SINGLE n 1.089 0.0100 0.970 0.0158 -DWG N24 H24 SINGLE n 1.016 0.0100 0.874 0.0200 +DWG C13 C14 DOUBLE y 1.375 0.0155 1.375 0.0155 +DWG C15 C14 SINGLE y 1.390 0.0100 1.390 0.0100 +DWG C13 C12 SINGLE y 1.376 0.0151 1.376 0.0151 +DWG C10 C15 DOUBLE y 1.392 0.0100 1.392 0.0100 +DWG C12 C11 DOUBLE y 1.390 0.0100 1.390 0.0100 +DWG C19 C18 SINGLE n 1.519 0.0103 1.519 0.0103 +DWG C18 C16 SINGLE n 1.528 0.0100 1.528 0.0100 +DWG C10 C11 SINGLE y 1.392 0.0100 1.392 0.0100 +DWG C10 C9 SINGLE n 1.535 0.0100 1.535 0.0100 +DWG C20 C19 SINGLE n 1.511 0.0100 1.511 0.0100 +DWG C2 C1 SINGLE n 1.528 0.0100 1.528 0.0100 +DWG C2 C16 SINGLE n 1.549 0.0100 1.549 0.0100 +DWG C4 C2 SINGLE n 1.514 0.0100 1.514 0.0100 +DWG C16 C9 SINGLE n 1.564 0.0119 1.564 0.0119 +DWG C20 C32 DOUBLE y 1.391 0.0100 1.391 0.0100 +DWG C20 C21 SINGLE y 1.412 0.0154 1.412 0.0154 +DWG C21 C9 SINGLE n 1.520 0.0100 1.520 0.0100 +DWG C8 C9 SINGLE n 1.550 0.0124 1.550 0.0124 +DWG C32 N31 SINGLE y 1.338 0.0135 1.338 0.0135 +DWG C21 N22 DOUBLE y 1.342 0.0100 1.342 0.0100 +DWG C4 O33 DOUBLE n 1.213 0.0100 1.213 0.0100 +DWG C4 C5 SINGLE n 1.516 0.0187 1.516 0.0187 +DWG C23 N31 DOUBLE y 1.347 0.0117 1.347 0.0117 +DWG C23 N22 SINGLE y 1.341 0.0128 1.341 0.0128 +DWG C23 N24 SINGLE n 1.357 0.0123 1.357 0.0123 +DWG C5 C8 SINGLE n 1.522 0.0128 1.522 0.0128 +DWG C5 C6 SINGLE n 1.470 0.0100 1.470 0.0100 +DWG C29 C30 DOUBLE y 1.385 0.0100 1.385 0.0100 +DWG C30 C25 SINGLE y 1.388 0.0110 1.388 0.0110 +DWG C25 N24 SINGLE n 1.414 0.0100 1.414 0.0100 +DWG C28 C29 SINGLE y 1.376 0.0128 1.376 0.0128 +DWG C26 C25 DOUBLE y 1.388 0.0110 1.388 0.0110 +DWG C6 N7 TRIPLE n 1.139 0.0100 1.139 0.0100 +DWG C28 C27 DOUBLE y 1.376 0.0151 1.376 0.0151 +DWG C26 C27 SINGLE y 1.385 0.0100 1.385 0.0100 +DWG C5 H1 SINGLE n 1.092 0.0100 0.982 0.0140 +DWG C8 H2 SINGLE n 1.092 0.0100 0.981 0.0162 +DWG C8 H3 SINGLE n 1.092 0.0100 0.981 0.0162 +DWG C13 H4 SINGLE n 1.085 0.0150 0.944 0.0170 +DWG C15 H5 SINGLE n 1.085 0.0150 0.956 0.0200 +DWG C26 H6 SINGLE n 1.085 0.0150 0.942 0.0189 +DWG C28 H7 SINGLE n 1.085 0.0150 0.944 0.0170 +DWG C12 H8 SINGLE n 1.085 0.0150 0.944 0.0180 +DWG C14 H9 SINGLE n 1.085 0.0150 0.944 0.0180 +DWG C27 H10 SINGLE n 1.085 0.0150 0.943 0.0182 +DWG C29 H11 SINGLE n 1.085 0.0150 0.943 0.0182 +DWG C11 H12 SINGLE n 1.085 0.0150 0.956 0.0200 +DWG C30 H13 SINGLE n 1.085 0.0150 0.942 0.0189 +DWG C32 H14 SINGLE n 1.085 0.0150 0.938 0.0104 +DWG C19 H15 SINGLE n 1.092 0.0100 0.983 0.0200 +DWG C19 H16 SINGLE n 1.092 0.0100 0.983 0.0200 +DWG C18 H17 SINGLE n 1.092 0.0100 0.982 0.0200 +DWG C18 H18 SINGLE n 1.092 0.0100 0.982 0.0200 +DWG C2 H19 SINGLE n 1.092 0.0100 0.983 0.0167 +DWG C16 H20 SINGLE n 1.092 0.0100 0.988 0.0180 +DWG C1 H21 SINGLE n 1.092 0.0100 0.972 0.0143 +DWG C1 H22 SINGLE n 1.092 0.0100 0.972 0.0143 +DWG C1 H23 SINGLE n 1.092 0.0100 0.972 0.0143 +DWG N24 H24 SINGLE n 1.013 0.0120 0.876 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -152,111 +213,112 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DWG C2 C4 O33 122.058 1.50 -DWG C2 C4 C5 116.042 1.99 -DWG O33 C4 C5 121.900 1.50 -DWG C4 C5 C8 112.021 2.38 -DWG C4 C5 C6 108.942 2.57 -DWG C4 C5 H1 108.296 1.50 -DWG C8 C5 C6 109.549 1.94 -DWG C8 C5 H1 108.853 1.50 -DWG C6 C5 H1 107.865 1.50 -DWG C5 C6 N7 177.116 1.87 -DWG C9 C8 C5 112.392 2.23 -DWG C9 C8 H2 108.646 1.50 -DWG C9 C8 H3 108.646 1.50 -DWG C5 C8 H2 109.014 1.50 -DWG C5 C8 H3 109.014 1.50 -DWG H2 C8 H3 107.853 1.50 -DWG C15 C10 C11 118.415 1.50 -DWG C15 C10 C9 120.793 1.95 -DWG C11 C10 C9 120.793 1.95 -DWG C14 C13 C12 119.750 1.50 -DWG C14 C13 H4 120.125 1.50 -DWG C12 C13 H4 120.125 1.50 -DWG C14 C15 C10 120.625 1.50 -DWG C14 C15 H5 119.708 1.50 -DWG C10 C15 H5 119.667 1.50 -DWG C19 C20 C32 120.991 2.12 -DWG C19 C20 C21 120.243 1.98 -DWG C32 C20 C21 118.766 1.50 -DWG C20 C21 C9 122.948 1.85 -DWG C20 C21 N22 120.719 1.50 -DWG C9 C21 N22 116.333 1.50 -DWG C25 C26 C27 120.035 1.50 -DWG C25 C26 H6 119.858 1.50 -DWG C27 C26 H6 120.108 1.50 -DWG C29 C28 C27 119.948 1.50 -DWG C29 C28 H7 120.026 1.50 -DWG C27 C28 H7 120.026 1.50 -DWG C13 C12 C11 120.293 1.50 -DWG C13 C12 H8 119.970 1.50 -DWG C11 C12 H8 119.737 1.50 -DWG C13 C14 C15 120.293 1.50 -DWG C13 C14 H9 119.970 1.50 -DWG C15 C14 H9 119.737 1.50 -DWG C28 C27 C26 120.556 1.50 -DWG C28 C27 H10 119.863 1.50 -DWG C26 C27 H10 119.581 1.50 -DWG C30 C29 C28 120.556 1.50 -DWG C30 C29 H11 119.581 1.50 -DWG C28 C29 H11 119.863 1.50 -DWG C12 C11 C10 120.625 1.50 -DWG C12 C11 H12 119.708 1.50 -DWG C10 C11 H12 119.667 1.50 -DWG C29 C30 C25 120.035 1.50 -DWG C29 C30 H13 120.108 1.50 -DWG C25 C30 H13 119.858 1.50 -DWG C20 C32 N31 120.798 1.50 -DWG C20 C32 H14 119.658 1.50 -DWG N31 C32 H14 119.544 1.50 -DWG C30 C25 N24 120.565 3.00 -DWG C30 C25 C26 118.870 1.50 -DWG N24 C25 C26 120.565 3.00 -DWG N31 C23 N22 124.732 1.50 -DWG N31 C23 N24 117.792 2.95 -DWG N22 C23 N24 117.476 2.85 -DWG C18 C19 C20 113.518 1.50 -DWG C18 C19 H15 108.879 1.50 -DWG C18 C19 H16 108.879 1.50 -DWG C20 C19 H15 109.223 1.50 -DWG C20 C19 H16 109.223 1.50 -DWG H15 C19 H16 107.700 1.74 -DWG C19 C18 C16 109.779 1.50 -DWG C19 C18 H17 109.584 1.50 -DWG C19 C18 H18 109.584 1.50 -DWG C16 C18 H17 109.132 1.50 -DWG C16 C18 H18 109.132 1.50 -DWG H17 C18 H18 108.140 1.50 -DWG C1 C2 C16 113.330 1.88 -DWG C1 C2 C4 111.305 1.67 -DWG C1 C2 H19 106.795 1.50 -DWG C16 C2 C4 110.759 2.45 -DWG C16 C2 H19 107.407 1.50 -DWG C4 C2 H19 107.350 1.50 -DWG C18 C16 C2 112.095 1.50 -DWG C18 C16 C9 110.815 2.54 -DWG C18 C16 H20 106.468 1.50 -DWG C2 C16 C9 110.815 2.54 -DWG C2 C16 H20 107.185 1.50 -DWG C9 C16 H20 108.380 1.95 -DWG C10 C9 C16 113.746 1.91 -DWG C10 C9 C21 111.775 2.57 -DWG C10 C9 C8 110.290 1.95 -DWG C16 C9 C21 109.704 1.95 -DWG C16 C9 C8 110.815 2.54 -DWG C21 C9 C8 111.854 2.41 -DWG C2 C1 H21 109.479 1.50 -DWG C2 C1 H22 109.479 1.50 -DWG C2 C1 H23 109.479 1.50 -DWG H21 C1 H22 109.350 1.50 -DWG H21 C1 H23 109.350 1.50 -DWG H22 C1 H23 109.350 1.50 -DWG C32 N31 C23 116.744 1.50 -DWG C21 N22 C23 118.241 1.50 -DWG C23 N24 C25 129.051 2.10 -DWG C23 N24 H24 115.032 1.60 -DWG C25 N24 H24 115.917 1.50 +DWG C2 C4 O33 122.149 1.50 +DWG C2 C4 C5 116.145 1.50 +DWG O33 C4 C5 121.706 1.67 +DWG C4 C5 C8 109.542 3.00 +DWG C4 C5 C6 109.351 3.00 +DWG C4 C5 H1 108.474 1.50 +DWG C8 C5 C6 111.350 1.50 +DWG C8 C5 H1 108.722 3.00 +DWG C6 C5 H1 105.908 3.00 +DWG C5 C6 N7 180.000 3.00 +DWG C9 C8 C5 112.350 3.00 +DWG C9 C8 H2 108.588 1.50 +DWG C9 C8 H3 108.588 1.50 +DWG C5 C8 H2 109.134 1.50 +DWG C5 C8 H3 109.134 1.50 +DWG H2 C8 H3 107.838 1.50 +DWG C15 C10 C11 118.396 1.50 +DWG C15 C10 C9 120.802 3.00 +DWG C11 C10 C9 120.802 3.00 +DWG C14 C13 C12 119.758 1.50 +DWG C14 C13 H4 120.121 1.50 +DWG C12 C13 H4 120.121 1.50 +DWG C14 C15 C10 120.701 1.50 +DWG C14 C15 H5 119.647 1.50 +DWG C10 C15 H5 119.653 1.50 +DWG C19 C20 C32 121.178 2.59 +DWG C19 C20 C21 119.942 2.07 +DWG C32 C20 C21 118.880 2.55 +DWG C20 C21 C9 122.889 3.00 +DWG C20 C21 N22 120.806 1.50 +DWG C9 C21 N22 116.304 1.78 +DWG C25 C26 C27 119.989 1.50 +DWG C25 C26 H6 119.883 1.50 +DWG C27 C26 H6 120.128 1.50 +DWG C29 C28 C27 119.967 1.50 +DWG C29 C28 H7 120.017 1.50 +DWG C27 C28 H7 120.017 1.50 +DWG C13 C12 C11 120.222 1.50 +DWG C13 C12 H8 120.011 1.50 +DWG C11 C12 H8 119.767 1.50 +DWG C13 C14 C15 120.222 1.50 +DWG C13 C14 H9 120.011 1.50 +DWG C15 C14 H9 119.767 1.50 +DWG C28 C27 C26 120.570 1.50 +DWG C28 C27 H10 119.867 1.50 +DWG C26 C27 H10 119.564 1.50 +DWG C30 C29 C28 120.570 1.50 +DWG C30 C29 H11 119.564 1.50 +DWG C28 C29 H11 119.867 1.50 +DWG C12 C11 C10 120.701 1.50 +DWG C12 C11 H12 119.647 1.50 +DWG C10 C11 H12 119.653 1.50 +DWG C29 C30 C25 119.989 1.50 +DWG C29 C30 H13 120.128 1.50 +DWG C25 C30 H13 119.883 1.50 +DWG C20 C32 N31 122.650 1.50 +DWG C20 C32 H14 118.516 1.50 +DWG N31 C32 H14 118.834 1.50 +DWG C30 C25 N24 120.542 3.00 +DWG C30 C25 C26 118.916 1.50 +DWG N24 C25 C26 120.542 3.00 +DWG N31 C23 N22 123.782 1.59 +DWG N31 C23 N24 118.163 3.00 +DWG N22 C23 N24 118.055 3.00 +DWG C18 C19 C20 113.537 1.50 +DWG C18 C19 H15 108.864 1.50 +DWG C18 C19 H16 108.864 1.50 +DWG C20 C19 H15 109.215 1.50 +DWG C20 C19 H16 109.215 1.50 +DWG H15 C19 H16 107.709 2.13 +DWG C19 C18 C16 109.787 1.59 +DWG C19 C18 H17 109.567 1.50 +DWG C19 C18 H18 109.567 1.50 +DWG C16 C18 H17 109.225 1.50 +DWG C16 C18 H18 109.225 1.50 +DWG H17 C18 H18 108.169 1.50 +DWG C1 C2 C16 113.566 3.00 +DWG C1 C2 C4 111.401 2.80 +DWG C1 C2 H19 106.681 1.60 +DWG C16 C2 C4 110.843 3.00 +DWG C16 C2 H19 107.198 1.50 +DWG C4 C2 H19 107.389 1.50 +DWG C18 C16 C2 111.814 1.50 +DWG C18 C16 C9 110.856 1.50 +DWG C18 C16 H20 106.389 2.85 +DWG C2 C16 C9 110.849 3.00 +DWG C2 C16 H20 107.274 1.50 +DWG C9 C16 H20 105.224 1.50 +DWG C10 C9 C16 112.951 3.00 +DWG C10 C9 C21 112.186 3.00 +DWG C10 C9 C8 110.306 3.00 +DWG C16 C9 C21 109.893 3.00 +DWG C16 C9 C8 110.849 3.00 +DWG C21 C9 C8 112.210 3.00 +DWG C2 C1 H21 109.480 1.50 +DWG C2 C1 H22 109.480 1.50 +DWG C2 C1 H23 109.480 1.50 +DWG H21 C1 H22 109.405 1.50 +DWG H21 C1 H23 109.405 1.50 +DWG H22 C1 H23 109.405 1.50 +DWG C32 N31 C23 115.531 1.50 +DWG C21 N22 C23 118.351 2.03 +DWG C23 N24 C25 129.226 3.00 +DWG C23 N24 H24 114.766 3.00 +DWG C25 N24 H24 116.008 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -267,38 +329,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DWG sp2_sp3_29 O33 C4 C5 C6 -60.000 10.0 6 -DWG sp2_sp3_17 O33 C4 C2 C1 -60.000 10.0 6 -DWG const_49 C26 C27 C28 C29 0.000 10.0 2 -DWG const_45 C27 C28 C29 C30 0.000 10.0 2 -DWG const_17 C10 C11 C12 C13 0.000 10.0 2 -DWG const_41 C28 C29 C30 C25 0.000 10.0 2 -DWG const_39 N24 C25 C30 C29 180.000 10.0 2 -DWG const_25 C20 C32 N31 C23 0.000 10.0 2 -DWG sp2_sp2_5 C30 C25 N24 C23 180.000 5.0 2 -DWG const_28 N24 C23 N31 C32 180.000 10.0 2 -DWG const_30 N24 C23 N22 C21 180.000 10.0 2 -DWG sp2_sp2_1 N31 C23 N24 C25 180.000 5.0 2 -DWG sp3_sp3_49 C6 C5 C8 C9 -60.000 10.0 3 -DWG sp3_sp3_1 C16 C18 C19 C20 -60.000 10.0 3 -DWG sp3_sp3_13 C2 C16 C18 C19 -60.000 10.0 3 -DWG sp3_sp3_32 C18 C16 C2 C1 -60.000 10.0 3 -DWG sp3_sp3_55 H21 C1 C2 C16 180.000 10.0 3 -DWG sp3_sp3_20 C18 C16 C9 C10 60.000 10.0 3 -DWG sp3_sp3_38 C5 C8 C9 C10 60.000 10.0 3 -DWG const_53 C15 C10 C11 C12 0.000 10.0 2 -DWG sp2_sp3_19 C15 C10 C9 C16 150.000 10.0 6 -DWG const_sp2_sp2_1 C11 C10 C15 C14 0.000 5.0 2 -DWG const_13 C11 C12 C13 C14 0.000 10.0 2 -DWG const_sp2_sp2_9 C12 C13 C14 C15 0.000 5.0 2 -DWG const_sp2_sp2_5 C13 C14 C15 C10 0.000 5.0 2 -DWG const_23 C19 C20 C32 N31 180.000 10.0 2 -DWG sp2_sp3_4 C32 C20 C19 C18 180.000 10.0 6 -DWG const_57 C19 C20 C21 C9 0.000 10.0 2 -DWG sp2_sp3_8 C20 C21 C9 C10 120.000 10.0 6 -DWG const_31 C20 C21 N22 C23 0.000 10.0 2 -DWG const_61 C25 C26 C27 C28 0.000 10.0 2 -DWG const_35 N24 C25 C26 C27 180.000 10.0 2 +DWG sp2_sp3_1 O33 C4 C5 C6 -60.000 20.0 6 +DWG sp2_sp3_2 O33 C4 C2 C1 -60.000 20.0 6 +DWG const_0 C26 C27 C28 C29 0.000 0.0 1 +DWG const_1 C27 C28 C29 C30 0.000 0.0 1 +DWG const_2 C10 C11 C12 C13 0.000 0.0 1 +DWG const_3 C28 C29 C30 C25 0.000 0.0 1 +DWG const_4 N24 C25 C30 C29 180.000 0.0 1 +DWG const_5 C20 C32 N31 C23 0.000 0.0 1 +DWG sp2_sp2_1 C30 C25 N24 C23 180.000 5.0 2 +DWG const_6 N24 C23 N31 C32 180.000 0.0 1 +DWG const_7 N24 C23 N22 C21 180.000 0.0 1 +DWG sp2_sp2_2 N31 C23 N24 C25 180.000 5.0 2 +DWG sp3_sp3_1 C6 C5 C8 C9 -60.000 10.0 3 +DWG sp3_sp3_2 C16 C18 C19 C20 -60.000 10.0 3 +DWG sp3_sp3_3 C2 C16 C18 C19 -60.000 10.0 3 +DWG sp3_sp3_4 C18 C16 C2 C1 -60.000 10.0 3 +DWG sp3_sp3_5 H21 C1 C2 C16 180.000 10.0 3 +DWG sp3_sp3_6 C18 C16 C9 C10 60.000 10.0 3 +DWG sp3_sp3_7 C5 C8 C9 C10 60.000 10.0 3 +DWG const_8 C15 C10 C11 C12 0.000 0.0 1 +DWG sp2_sp3_3 C15 C10 C9 C16 150.000 20.0 6 +DWG const_9 C11 C10 C15 C14 0.000 0.0 1 +DWG const_10 C11 C12 C13 C14 0.000 0.0 1 +DWG const_11 C12 C13 C14 C15 0.000 0.0 1 +DWG const_12 C13 C14 C15 C10 0.000 0.0 1 +DWG const_13 C19 C20 C32 N31 180.000 0.0 1 +DWG sp2_sp3_4 C32 C20 C19 C18 180.000 20.0 6 +DWG const_14 C19 C20 C21 C9 0.000 0.0 1 +DWG sp2_sp3_5 C20 C21 C9 C10 120.000 20.0 6 +DWG const_15 C20 C21 N22 C23 0.000 0.0 1 +DWG const_16 C25 C26 C27 C28 0.000 0.0 1 +DWG const_17 N24 C25 C26 C27 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -307,76 +370,115 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -DWG chir_1 C5 C4 C6 C8 positive -DWG chir_2 C2 C4 C16 C1 positive -DWG chir_3 C16 C9 C2 C18 positive -DWG chir_4 C9 C21 C10 C16 positive +DWG chir_1 C5 C4 C6 C8 positive +DWG chir_2 C2 C4 C16 C1 positive +DWG chir_3 C16 C9 C2 C18 positive +DWG chir_4 C9 C21 C10 C16 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DWG plan-1 C25 0.020 -DWG plan-1 C26 0.020 -DWG plan-1 C27 0.020 -DWG plan-1 C28 0.020 -DWG plan-1 C29 0.020 -DWG plan-1 C30 0.020 -DWG plan-1 H10 0.020 -DWG plan-1 H11 0.020 -DWG plan-1 H13 0.020 -DWG plan-1 H6 0.020 -DWG plan-1 H7 0.020 -DWG plan-1 N24 0.020 -DWG plan-2 C10 0.020 -DWG plan-2 C11 0.020 -DWG plan-2 C12 0.020 -DWG plan-2 C13 0.020 -DWG plan-2 C14 0.020 -DWG plan-2 C15 0.020 -DWG plan-2 C9 0.020 -DWG plan-2 H12 0.020 -DWG plan-2 H4 0.020 -DWG plan-2 H5 0.020 -DWG plan-2 H8 0.020 -DWG plan-2 H9 0.020 -DWG plan-3 C19 0.020 -DWG plan-3 C20 0.020 -DWG plan-3 C21 0.020 -DWG plan-3 C23 0.020 -DWG plan-3 C32 0.020 -DWG plan-3 C9 0.020 -DWG plan-3 H14 0.020 -DWG plan-3 N22 0.020 -DWG plan-3 N24 0.020 -DWG plan-3 N31 0.020 -DWG plan-4 C2 0.020 -DWG plan-4 C4 0.020 -DWG plan-4 C5 0.020 -DWG plan-4 O33 0.020 -DWG plan-5 C23 0.020 -DWG plan-5 C25 0.020 -DWG plan-5 H24 0.020 -DWG plan-5 N24 0.020 +DWG plan-1 C25 0.020 +DWG plan-1 C26 0.020 +DWG plan-1 C27 0.020 +DWG plan-1 C28 0.020 +DWG plan-1 C29 0.020 +DWG plan-1 C30 0.020 +DWG plan-1 H10 0.020 +DWG plan-1 H11 0.020 +DWG plan-1 H13 0.020 +DWG plan-1 H6 0.020 +DWG plan-1 H7 0.020 +DWG plan-1 N24 0.020 +DWG plan-2 C10 0.020 +DWG plan-2 C11 0.020 +DWG plan-2 C12 0.020 +DWG plan-2 C13 0.020 +DWG plan-2 C14 0.020 +DWG plan-2 C15 0.020 +DWG plan-2 C9 0.020 +DWG plan-2 H12 0.020 +DWG plan-2 H4 0.020 +DWG plan-2 H5 0.020 +DWG plan-2 H8 0.020 +DWG plan-2 H9 0.020 +DWG plan-3 C19 0.020 +DWG plan-3 C20 0.020 +DWG plan-3 C21 0.020 +DWG plan-3 C23 0.020 +DWG plan-3 C32 0.020 +DWG plan-3 C9 0.020 +DWG plan-3 H14 0.020 +DWG plan-3 N22 0.020 +DWG plan-3 N24 0.020 +DWG plan-3 N31 0.020 +DWG plan-4 C2 0.020 +DWG plan-4 C4 0.020 +DWG plan-4 C5 0.020 +DWG plan-4 O33 0.020 +DWG plan-5 C23 0.020 +DWG plan-5 C25 0.020 +DWG plan-5 H24 0.020 +DWG plan-5 N24 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DWG ring-1 C4 NO +DWG ring-1 C5 NO +DWG ring-1 C8 NO +DWG ring-1 C2 NO +DWG ring-1 C16 NO +DWG ring-1 C9 NO +DWG ring-2 C26 YES +DWG ring-2 C28 YES +DWG ring-2 C27 YES +DWG ring-2 C29 YES +DWG ring-2 C30 YES +DWG ring-2 C25 YES +DWG ring-3 C10 YES +DWG ring-3 C13 YES +DWG ring-3 C15 YES +DWG ring-3 C12 YES +DWG ring-3 C14 YES +DWG ring-3 C11 YES +DWG ring-4 C20 YES +DWG ring-4 C21 YES +DWG ring-4 C32 YES +DWG ring-4 C23 YES +DWG ring-4 N31 YES +DWG ring-4 N22 YES +DWG ring-5 C20 NO +DWG ring-5 C21 NO +DWG ring-5 C19 NO +DWG ring-5 C18 NO +DWG ring-5 C16 NO +DWG ring-5 C9 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -DWG SMILES ACDLabs 12.01 C4(=O)C(C#N)CC5(c1ccccc1)c3c(cnc(Nc2ccccc2)n3)CCC5C4C -DWG InChI InChI 1.03 InChI=1S/C26H24N4O/c1-17-22-13-12-18-16-28-25(29-21-10-6-3-7-11-21)30-24(18)26(22,14-19(15-27)23(17)31)20-8-4-2-5-9-20/h2-11,16-17,19,22H,12-14H2,1H3,(H,28,29,30)/t17-,19?,22-,26+/m0/s1 -DWG InChIKey InChI 1.03 ZJPWPENZDAACRJ-BXZAVOJSSA-N -DWG SMILES_CANONICAL CACTVS 3.385 C[C@H]1[C@@H]2CCc3cnc(Nc4ccccc4)nc3[C@]2(C[C@@H](C#N)C1=O)c5ccccc5 -DWG SMILES CACTVS 3.385 C[CH]1[CH]2CCc3cnc(Nc4ccccc4)nc3[C]2(C[CH](C#N)C1=O)c5ccccc5 -DWG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C[C@H]1[C@@H]2CCc3cnc(nc3[C@]2(CC(C1=O)C#N)c4ccccc4)Nc5ccccc5 -DWG SMILES "OpenEye OEToolkits" 2.0.6 CC1C2CCc3cnc(nc3C2(CC(C1=O)C#N)c4ccccc4)Nc5ccccc5 +DWG SMILES ACDLabs 12.01 "C4(=O)C(C#N)CC5(c1ccccc1)c3c(cnc(Nc2ccccc2)n3)CCC5C4C" +DWG InChI InChI 1.03 "InChI=1S/C26H24N4O/c1-17-22-13-12-18-16-28-25(29-21-10-6-3-7-11-21)30-24(18)26(22,14-19(15-27)23(17)31)20-8-4-2-5-9-20/h2-11,16-17,19,22H,12-14H2,1H3,(H,28,29,30)/t17-,19?,22-,26+/m0/s1" +DWG InChIKey InChI 1.03 ZJPWPENZDAACRJ-BXZAVOJSSA-N +DWG SMILES_CANONICAL CACTVS 3.385 "C[C@H]1[C@@H]2CCc3cnc(Nc4ccccc4)nc3[C@]2(C[C@@H](C#N)C1=O)c5ccccc5" +DWG SMILES CACTVS 3.385 "C[CH]1[CH]2CCc3cnc(Nc4ccccc4)nc3[C]2(C[CH](C#N)C1=O)c5ccccc5" +DWG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1[C@@H]2CCc3cnc(nc3[C@]2(CC(C1=O)C#N)c4ccccc4)Nc5ccccc5" +DWG SMILES "OpenEye OEToolkits" 2.0.6 "CC1C2CCc3cnc(nc3C2(CC(C1=O)C#N)c4ccccc4)Nc5ccccc5" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DWG acedrg 243 "dictionary generator" -DWG acedrg_database 11 "data source" -DWG rdkit 2017.03.2 "Chemoinformatics tool" -DWG refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DWG acedrg 326 "dictionary generator" +DWG acedrg_database 12 "data source" +DWG rdkit 2023.03.3 "Chemoinformatics tool" +DWG servalcat 0.4.120 'optimization tool' diff --git a/d/DWJ.cif b/d/DWJ.cif index e813d70de..b77726743 100644 --- a/d/DWJ.cif +++ b/d/DWJ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,141 +7,202 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DWJ DWJ (5aS,6S,8S,9aS)-2-(benzenecarbonyl)-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,7,8,9,9a-octahydro-2H-benzo[g]indazole-8-carbonitrile NON-POLYMER 54 31 . -# +DWJ DWJ "(5aS,6S,8S,9aS)-2-(benzenecarbonyl)-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,7,8,9,9a-octahydro-2H-benzo[g]indazole-8-carbonitrile" NON-POLYMER 54 31 . + data_comp_DWJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DWJ C4 C CH1 0 1.898 326.468 43.046 -DWJ C5 C CSP 0 1.364 325.685 41.915 -DWJ C7 C CH2 0 3.425 326.363 43.080 -DWJ C8 C CT 0 4.048 325.608 44.304 -DWJ C10 C CR16 0 5.113 326.115 46.568 -DWJ C13 C CR16 0 3.774 328.511 46.855 -DWJ C15 C CH1 0 3.123 324.374 44.507 -DWJ C17 C CH2 0 5.020 322.695 44.713 -DWJ C21 C C 0 8.529 325.342 42.258 -DWJ C22 C CR6 0 9.793 324.575 42.416 -DWJ C24 C CR16 0 11.437 323.448 43.764 -DWJ C26 C CR16 0 11.741 323.594 41.398 -DWJ C25 C CR16 0 12.182 323.170 42.635 -DWJ C12 C CR16 0 4.637 328.099 47.843 -DWJ C11 C CR16 0 5.305 326.903 47.702 -DWJ C23 C CR16 0 10.248 324.156 43.662 -DWJ C27 C CR16 0 10.551 324.298 41.283 -DWJ C14 C CR16 0 3.572 327.729 45.718 -DWJ C19 C CR15 0 7.071 323.675 43.444 -DWJ C9 C CR6 0 4.236 326.505 45.546 -DWJ C18 C CR56 0 5.825 323.755 44.020 -DWJ C30 C CR56 0 5.369 325.070 43.828 -DWJ C3 C CR6 0 1.161 325.996 44.288 -DWJ C16 C CH2 0 3.765 323.278 45.364 -DWJ C2 C CH1 0 1.709 324.776 45.010 -DWJ C1 C CH3 0 0.699 323.625 44.971 -DWJ N6 N NSP 0 0.936 325.033 41.071 -DWJ N29 N NRD5 0 6.328 325.769 43.178 -DWJ N20 N NR5 0 7.376 324.910 42.941 -DWJ O31 O O 0 0.180 326.581 44.693 -DWJ O28 O O 0 8.476 326.324 41.553 -DWJ H1 H H 0 1.655 327.415 42.891 -DWJ H2 H H 0 3.718 325.907 42.262 -DWJ H3 H H 0 3.802 327.267 43.047 -DWJ H4 H H 0 5.587 325.289 46.499 -DWJ H5 H H 0 3.313 329.330 46.945 -DWJ H6 H H 0 2.990 323.958 43.612 -DWJ H7 H H 0 5.576 322.262 45.401 -DWJ H8 H H 0 4.760 322.005 44.059 -DWJ H9 H H 0 11.739 323.159 44.609 -DWJ H10 H H 0 12.249 323.403 40.626 -DWJ H11 H H 0 12.991 322.690 42.710 -DWJ H12 H H 0 4.770 328.631 48.611 -DWJ H13 H H 0 5.899 326.614 48.377 -DWJ H14 H H 0 9.744 324.339 44.435 -DWJ H15 H H 0 10.256 324.584 40.436 -DWJ H16 H H 0 2.969 328.044 45.054 -DWJ H17 H H 0 7.621 322.909 43.417 -DWJ H18 H H 0 3.120 322.555 45.500 -DWJ H19 H H 0 3.990 323.639 46.243 -DWJ H20 H H 0 1.803 325.025 45.959 -DWJ H21 H H 0 1.028 322.920 44.392 -DWJ H22 H H 0 -0.156 323.941 44.636 -DWJ H23 H H 0 0.579 323.273 45.867 +DWJ C4 C1 C CH1 0 -2.661 2.375 1.625 +DWJ C5 C2 C CSP 0 -2.401 3.766 2.028 +DWJ C7 C3 C CH2 0 -1.359 1.579 1.476 +DWJ C8 C4 C CT 0 -1.293 0.557 0.284 +DWJ C10 C5 C CR16 0 -1.620 -1.581 1.656 +DWJ C13 C6 C CR16 0 -4.023 -2.215 0.491 +DWJ C15 C7 C CH1 0 -1.591 1.427 -1.021 +DWJ C17 C8 C CH2 0 -0.238 -0.340 -2.383 +DWJ C21 C9 C C 0 3.513 -0.479 1.032 +DWJ C22 C10 C CR6 0 4.676 -1.312 0.597 +DWJ C24 C11 C CR16 0 7.061 -1.659 0.598 +DWJ C26 C12 C CR16 0 5.659 -3.158 -0.600 +DWJ C25 C13 C CR16 0 6.913 -2.771 -0.194 +DWJ C12 C14 C CR16 0 -3.511 -3.036 1.457 +DWJ C11 C15 C CR16 0 -2.314 -2.722 2.042 +DWJ C23 C16 C CR16 0 5.954 -0.925 0.989 +DWJ C27 C17 C CR16 0 4.544 -2.429 -0.222 +DWJ C14 C18 C CR16 0 -3.340 -1.068 0.103 +DWJ C19 C19 C CR15 0 1.992 -0.573 -0.992 +DWJ C9 C20 C CR6 0 -2.110 -0.712 0.671 +DWJ C18 C21 C CR56 0 0.622 -0.275 -1.151 +DWJ C30 C22 C CR56 0 0.165 0.140 0.081 +DWJ C3 C23 C CR6 0 -3.558 2.402 0.374 +DWJ C16 C24 C CH2 0 -1.452 0.598 -2.313 +DWJ C2 C25 C CH1 0 -2.898 2.291 -0.993 +DWJ C1 C26 C CH3 0 -2.758 3.699 -1.582 +DWJ N6 N1 N NSP 0 -2.200 4.843 2.340 +DWJ N29 N2 N N20 0 1.188 0.103 0.968 +DWJ N20 N3 N NH0 0 2.293 -0.384 0.325 +DWJ O31 O1 O O 0 -4.762 2.497 0.487 +DWJ O28 O2 O O 0 3.592 0.184 2.042 +DWJ H1 H1 H H 0 -3.174 1.982 2.365 +DWJ H2 H2 H H 0 -1.199 1.092 2.311 +DWJ H3 H3 H H 0 -0.614 2.213 1.373 +DWJ H4 H4 H H 0 -0.793 -1.385 2.088 +DWJ H5 H5 H H 0 -4.848 -2.427 0.084 +DWJ H6 H6 H H 0 -0.834 2.067 -1.082 +DWJ H7 H7 H H 0 -0.548 -1.262 -2.506 +DWJ H8 H8 H H 0 0.307 -0.107 -3.163 +DWJ H9 H9 H H 0 7.921 -1.393 0.877 +DWJ H10 H10 H H 0 5.557 -3.922 -1.144 +DWJ H11 H11 H H 0 7.670 -3.268 -0.459 +DWJ H12 H12 H H 0 -3.979 -3.813 1.719 +DWJ H13 H13 H H 0 -1.955 -3.284 2.709 +DWJ H14 H14 H H 0 6.072 -0.165 1.533 +DWJ H15 H15 H H 0 3.691 -2.713 -0.498 +DWJ H16 H16 H H 0 -3.724 -0.523 -0.573 +DWJ H17 H17 H H 0 2.570 -0.888 -1.665 +DWJ H18 H18 H H 0 -1.406 1.216 -3.074 +DWJ H19 H19 H H 0 -2.263 0.057 -2.430 +DWJ H20 H20 H H 0 -3.552 1.835 -1.569 +DWJ H21 H21 H H 0 -2.397 3.643 -2.483 +DWJ H22 H22 H H 0 -2.158 4.224 -1.026 +DWJ H23 H23 H H 0 -3.630 4.127 -1.610 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DWJ C4 C[6](C[6]C[6,6]HH)(C[6]C[6]O)(CN)(H){1|H<1>,2|C<3>,2|C<4>} +DWJ C5 C(C[6]C[6]2H)(N) +DWJ C7 C[6](C[6,6]C[5a,6]C[6,6]C[6a])(C[6]C[6]CH)(H)2{1|H<1>,1|N<2>,1|O<1>,2|C<4>,3|C<3>} +DWJ C8 C[6,6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6]2H)(C[6a]C[6a]2)(C[6]C[6]HH){1|C<2>,1|N<3>,2|C<4>,4|C<3>,6|H<1>} +DWJ C10 C[6a](C[6a]C[6,6]C[6a])(C[6a]C[6a]H)(H){2|C<3>,2|C<4>,2|H<1>} +DWJ C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +DWJ C15 C[6,6](C[6,6]C[5a,6]C[6a]C[6])(C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<4>,1|N<2>,1|O<1>,3|C<3>,4|H<1>} +DWJ C17 C[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6,6]HH)(H)2{1|N<2>,1|N<3>,2|C<4>,2|H<1>} +DWJ C21 C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O) +DWJ C22 C[6a](C[6a]C[6a]H)2(CN[5a]O){1|C<3>,2|H<1>} +DWJ C24 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +DWJ C26 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +DWJ C25 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +DWJ C12 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +DWJ C11 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +DWJ C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +DWJ C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +DWJ C14 C[6a](C[6a]C[6,6]C[6a])(C[6a]C[6a]H)(H){2|C<3>,2|C<4>,2|H<1>} +DWJ C19 C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(H){2|C<4>,2|H<1>} +DWJ C9 C[6a](C[6,6]C[5a,6]C[6,6]C[6])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,3|C<4>,5|H<1>} +DWJ C18 C[5a,6](C[5a,6]C[6,6]N[5a])(C[5a]N[5a]H)(C[6]C[6]HH){2|C<3>,2|C<4>,2|H<1>} +DWJ C30 C[5a,6](C[6,6]C[6,6]C[6a]C[6])(C[5a,6]C[5a]C[6])(N[5a]N[5a]){3|C<3>,3|C<4>,6|H<1>} +DWJ C3 C[6](C[6]C[6,6]CH)(C[6]C[6]CH)(O){2|C<4>,3|H<1>} +DWJ C16 C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5a,6]HH)(H)2{1|H<1>,2|C<4>,4|C<3>} +DWJ C2 C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(CH3)(H){1|C<2>,2|C<3>,2|C<4>,3|H<1>} +DWJ C1 C(C[6]C[6,6]C[6]H)(H)3 +DWJ N6 N(CC[6]) +DWJ N29 N[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]C[5a]C){1|C<3>,1|H<1>,3|C<4>} +DWJ N20 N[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6])(CC[6a]O){2|C<4>} +DWJ O31 O(C[6]C[6]2) +DWJ O28 O(CC[6a]N[5a]) +DWJ H1 H(C[6]C[6]2C) +DWJ H2 H(C[6]C[6,6]C[6]H) +DWJ H3 H(C[6]C[6,6]C[6]H) +DWJ H4 H(C[6a]C[6a]2) +DWJ H5 H(C[6a]C[6a]2) +DWJ H6 H(C[6,6]C[6,6]C[6]2) +DWJ H7 H(C[6]C[5a,6]C[6]H) +DWJ H8 H(C[6]C[5a,6]C[6]H) +DWJ H9 H(C[6a]C[6a]2) +DWJ H10 H(C[6a]C[6a]2) +DWJ H11 H(C[6a]C[6a]2) +DWJ H12 H(C[6a]C[6a]2) +DWJ H13 H(C[6a]C[6a]2) +DWJ H14 H(C[6a]C[6a]2) +DWJ H15 H(C[6a]C[6a]2) +DWJ H16 H(C[6a]C[6a]2) +DWJ H17 H(C[5a]C[5a,6]N[5a]) +DWJ H18 H(C[6]C[6,6]C[6]H) +DWJ H19 H(C[6]C[6,6]C[6]H) +DWJ H20 H(C[6]C[6,6]C[6]C) +DWJ H21 H(CC[6]HH) +DWJ H22 H(CC[6]HH) +DWJ H23 H(CC[6]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DWJ C5 N6 TRIPLE n 1.149 0.0200 1.149 0.0200 -DWJ C26 C27 DOUBLE y 1.384 0.0100 1.384 0.0100 -DWJ C22 C27 SINGLE y 1.387 0.0100 1.387 0.0100 -DWJ C26 C25 SINGLE y 1.376 0.0124 1.376 0.0124 -DWJ C21 O28 DOUBLE n 1.209 0.0100 1.209 0.0100 -DWJ C4 C5 SINGLE n 1.474 0.0100 1.474 0.0100 -DWJ C21 C22 SINGLE n 1.484 0.0100 1.484 0.0100 -DWJ C21 N20 SINGLE n 1.403 0.0100 1.403 0.0100 -DWJ C22 C23 DOUBLE y 1.387 0.0100 1.387 0.0100 -DWJ C24 C25 DOUBLE y 1.376 0.0114 1.376 0.0114 -DWJ C4 C7 SINGLE n 1.523 0.0100 1.523 0.0100 -DWJ C7 C8 SINGLE n 1.549 0.0137 1.549 0.0137 -DWJ N29 N20 SINGLE y 1.372 0.0135 1.372 0.0135 -DWJ C19 N20 SINGLE y 1.365 0.0122 1.365 0.0122 -DWJ C30 N29 DOUBLE y 1.352 0.0200 1.352 0.0200 -DWJ C4 C3 SINGLE n 1.516 0.0100 1.516 0.0100 -DWJ C24 C23 SINGLE y 1.384 0.0100 1.384 0.0100 -DWJ C19 C18 DOUBLE y 1.375 0.0191 1.375 0.0191 -DWJ C8 C30 SINGLE n 1.497 0.0121 1.497 0.0121 -DWJ C18 C30 SINGLE y 1.402 0.0200 1.402 0.0200 -DWJ C3 O31 DOUBLE n 1.212 0.0100 1.212 0.0100 -DWJ C3 C2 SINGLE n 1.515 0.0100 1.515 0.0100 -DWJ C8 C15 SINGLE n 1.535 0.0152 1.535 0.0152 -DWJ C8 C9 SINGLE n 1.522 0.0118 1.522 0.0118 -DWJ C17 C18 SINGLE n 1.497 0.0100 1.497 0.0100 -DWJ C15 C2 SINGLE n 1.547 0.0100 1.547 0.0100 -DWJ C15 C16 SINGLE n 1.527 0.0100 1.527 0.0100 -DWJ C2 C1 SINGLE n 1.528 0.0100 1.528 0.0100 -DWJ C17 C16 SINGLE n 1.523 0.0105 1.523 0.0105 -DWJ C14 C9 SINGLE y 1.392 0.0100 1.392 0.0100 -DWJ C10 C9 DOUBLE y 1.392 0.0100 1.392 0.0100 -DWJ C13 C14 DOUBLE y 1.391 0.0100 1.391 0.0100 -DWJ C10 C11 SINGLE y 1.391 0.0100 1.391 0.0100 -DWJ C13 C12 SINGLE y 1.374 0.0127 1.374 0.0127 -DWJ C12 C11 DOUBLE y 1.376 0.0124 1.376 0.0124 -DWJ C4 H1 SINGLE n 1.089 0.0100 0.990 0.0100 -DWJ C7 H2 SINGLE n 1.089 0.0100 0.980 0.0154 -DWJ C7 H3 SINGLE n 1.089 0.0100 0.980 0.0154 -DWJ C10 H4 SINGLE n 1.082 0.0130 0.956 0.0170 -DWJ C13 H5 SINGLE n 1.082 0.0130 0.944 0.0175 -DWJ C15 H6 SINGLE n 1.089 0.0100 0.994 0.0200 -DWJ C17 H7 SINGLE n 1.089 0.0100 0.985 0.0100 -DWJ C17 H8 SINGLE n 1.089 0.0100 0.985 0.0100 -DWJ C24 H9 SINGLE n 1.082 0.0130 0.943 0.0180 -DWJ C26 H10 SINGLE n 1.082 0.0130 0.943 0.0180 -DWJ C25 H11 SINGLE n 1.082 0.0130 0.944 0.0161 -DWJ C12 H12 SINGLE n 1.082 0.0130 0.944 0.0161 -DWJ C11 H13 SINGLE n 1.082 0.0130 0.944 0.0175 -DWJ C23 H14 SINGLE n 1.082 0.0130 0.941 0.0168 -DWJ C27 H15 SINGLE n 1.082 0.0130 0.941 0.0168 -DWJ C14 H16 SINGLE n 1.082 0.0130 0.956 0.0170 -DWJ C19 H17 SINGLE n 1.082 0.0130 0.943 0.0185 -DWJ C16 H18 SINGLE n 1.089 0.0100 0.980 0.0156 -DWJ C16 H19 SINGLE n 1.089 0.0100 0.980 0.0156 -DWJ C2 H20 SINGLE n 1.089 0.0100 0.986 0.0129 -DWJ C1 H21 SINGLE n 1.089 0.0100 0.970 0.0158 -DWJ C1 H22 SINGLE n 1.089 0.0100 0.970 0.0158 -DWJ C1 H23 SINGLE n 1.089 0.0100 0.970 0.0158 +DWJ C5 N6 TRIPLE n 1.139 0.0100 1.139 0.0100 +DWJ C26 C27 DOUBLE y 1.385 0.0100 1.385 0.0100 +DWJ C22 C27 SINGLE y 1.388 0.0100 1.388 0.0100 +DWJ C26 C25 SINGLE y 1.376 0.0151 1.376 0.0151 +DWJ C21 O28 DOUBLE n 1.208 0.0100 1.208 0.0100 +DWJ C4 C5 SINGLE n 1.470 0.0100 1.470 0.0100 +DWJ C21 C22 SINGLE n 1.485 0.0100 1.485 0.0100 +DWJ C21 N20 SINGLE n 1.405 0.0102 1.405 0.0102 +DWJ C22 C23 DOUBLE y 1.388 0.0100 1.388 0.0100 +DWJ C24 C25 DOUBLE y 1.376 0.0130 1.376 0.0130 +DWJ C4 C7 SINGLE n 1.522 0.0128 1.522 0.0128 +DWJ C7 C8 SINGLE n 1.550 0.0124 1.550 0.0124 +DWJ N29 N20 SINGLE y 1.364 0.0100 1.364 0.0100 +DWJ C19 N20 SINGLE y 1.361 0.0108 1.361 0.0108 +DWJ C30 N29 DOUBLE y 1.341 0.0200 1.341 0.0200 +DWJ C4 C3 SINGLE n 1.516 0.0187 1.516 0.0187 +DWJ C24 C23 SINGLE y 1.385 0.0100 1.385 0.0100 +DWJ C19 C18 DOUBLE y 1.418 0.0171 1.418 0.0171 +DWJ C8 C30 SINGLE n 1.507 0.0149 1.507 0.0149 +DWJ C18 C30 SINGLE y 1.383 0.0200 1.383 0.0200 +DWJ C3 O31 DOUBLE n 1.213 0.0100 1.213 0.0100 +DWJ C3 C2 SINGLE n 1.514 0.0100 1.514 0.0100 +DWJ C8 C15 SINGLE n 1.564 0.0119 1.564 0.0119 +DWJ C8 C9 SINGLE n 1.535 0.0100 1.535 0.0100 +DWJ C17 C18 SINGLE n 1.500 0.0111 1.500 0.0111 +DWJ C15 C2 SINGLE n 1.549 0.0100 1.549 0.0100 +DWJ C15 C16 SINGLE n 1.528 0.0100 1.528 0.0100 +DWJ C2 C1 SINGLE n 1.528 0.0100 1.528 0.0100 +DWJ C17 C16 SINGLE n 1.523 0.0132 1.523 0.0132 +DWJ C14 C9 SINGLE y 1.392 0.0100 1.392 0.0100 +DWJ C10 C9 DOUBLE y 1.392 0.0100 1.392 0.0100 +DWJ C13 C14 DOUBLE y 1.390 0.0100 1.390 0.0100 +DWJ C10 C11 SINGLE y 1.390 0.0100 1.390 0.0100 +DWJ C13 C12 SINGLE y 1.375 0.0155 1.375 0.0155 +DWJ C12 C11 DOUBLE y 1.376 0.0151 1.376 0.0151 +DWJ C4 H1 SINGLE n 1.092 0.0100 0.982 0.0140 +DWJ C7 H2 SINGLE n 1.092 0.0100 0.981 0.0162 +DWJ C7 H3 SINGLE n 1.092 0.0100 0.981 0.0162 +DWJ C10 H4 SINGLE n 1.085 0.0150 0.956 0.0200 +DWJ C13 H5 SINGLE n 1.085 0.0150 0.944 0.0180 +DWJ C15 H6 SINGLE n 1.092 0.0100 0.988 0.0180 +DWJ C17 H7 SINGLE n 1.092 0.0100 0.980 0.0144 +DWJ C17 H8 SINGLE n 1.092 0.0100 0.980 0.0144 +DWJ C24 H9 SINGLE n 1.085 0.0150 0.943 0.0175 +DWJ C26 H10 SINGLE n 1.085 0.0150 0.943 0.0175 +DWJ C25 H11 SINGLE n 1.085 0.0150 0.944 0.0170 +DWJ C12 H12 SINGLE n 1.085 0.0150 0.944 0.0170 +DWJ C11 H13 SINGLE n 1.085 0.0150 0.944 0.0180 +DWJ C23 H14 SINGLE n 1.085 0.0150 0.942 0.0169 +DWJ C27 H15 SINGLE n 1.085 0.0150 0.942 0.0169 +DWJ C14 H16 SINGLE n 1.085 0.0150 0.956 0.0200 +DWJ C19 H17 SINGLE n 1.085 0.0150 0.943 0.0164 +DWJ C16 H18 SINGLE n 1.092 0.0100 0.981 0.0200 +DWJ C16 H19 SINGLE n 1.092 0.0100 0.981 0.0200 +DWJ C2 H20 SINGLE n 1.092 0.0100 0.983 0.0167 +DWJ C1 H21 SINGLE n 1.092 0.0100 0.972 0.0143 +DWJ C1 H22 SINGLE n 1.092 0.0100 0.972 0.0143 +DWJ C1 H23 SINGLE n 1.092 0.0100 0.972 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -150,110 +210,111 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DWJ C5 C4 C7 109.549 1.94 -DWJ C5 C4 C3 108.942 2.57 -DWJ C5 C4 H1 107.865 1.50 -DWJ C7 C4 C3 112.021 2.38 -DWJ C7 C4 H1 108.853 1.50 -DWJ C3 C4 H1 108.296 1.50 -DWJ N6 C5 C4 177.116 1.87 -DWJ C4 C7 C8 112.392 2.23 -DWJ C4 C7 H2 109.014 1.50 -DWJ C4 C7 H3 109.014 1.50 -DWJ C8 C7 H2 108.646 1.50 -DWJ C8 C7 H3 108.646 1.50 -DWJ H2 C7 H3 107.853 1.50 -DWJ C7 C8 C30 112.738 2.78 -DWJ C7 C8 C15 110.815 2.54 -DWJ C7 C8 C9 110.290 1.95 -DWJ C30 C8 C15 107.880 1.69 -DWJ C30 C8 C9 113.146 1.86 -DWJ C15 C8 C9 113.746 1.91 -DWJ C9 C10 C11 120.625 1.50 -DWJ C9 C10 H4 119.667 1.50 -DWJ C11 C10 H4 119.708 1.50 -DWJ C14 C13 C12 120.293 1.50 -DWJ C14 C13 H5 119.737 1.50 -DWJ C12 C13 H5 119.970 1.50 -DWJ C8 C15 C2 110.815 2.54 -DWJ C8 C15 C16 110.815 2.54 -DWJ C8 C15 H6 108.380 1.95 -DWJ C2 C15 C16 112.095 1.50 -DWJ C2 C15 H6 107.185 1.50 -DWJ C16 C15 H6 106.468 1.50 -DWJ C18 C17 C16 109.884 1.50 -DWJ C18 C17 H7 109.627 1.50 -DWJ C18 C17 H8 109.627 1.50 -DWJ C16 C17 H7 109.853 1.50 -DWJ C16 C17 H8 109.853 1.50 -DWJ H7 C17 H8 108.071 1.50 -DWJ O28 C21 C22 122.336 1.54 -DWJ O28 C21 N20 120.349 1.50 -DWJ C22 C21 N20 117.326 1.74 -DWJ C27 C22 C21 120.087 3.00 -DWJ C27 C22 C23 119.827 1.50 -DWJ C21 C22 C23 120.087 3.00 -DWJ C25 C24 C23 120.206 1.50 -DWJ C25 C24 H9 119.943 1.50 -DWJ C23 C24 H9 119.852 1.50 -DWJ C27 C26 C25 120.206 1.50 -DWJ C27 C26 H10 119.852 1.50 -DWJ C25 C26 H10 119.943 1.50 -DWJ C26 C25 C24 119.923 1.50 -DWJ C26 C25 H11 120.038 1.50 -DWJ C24 C25 H11 120.038 1.50 -DWJ C13 C12 C11 119.750 1.50 -DWJ C13 C12 H12 120.125 1.50 -DWJ C11 C12 H12 120.125 1.50 -DWJ C10 C11 C12 120.293 1.50 -DWJ C10 C11 H13 119.737 1.50 -DWJ C12 C11 H13 119.970 1.50 -DWJ C22 C23 C24 119.920 1.50 -DWJ C22 C23 H14 120.156 1.50 -DWJ C24 C23 H14 119.925 1.50 -DWJ C26 C27 C22 119.920 1.50 -DWJ C26 C27 H15 119.925 1.50 -DWJ C22 C27 H15 120.156 1.50 -DWJ C9 C14 C13 120.625 1.50 -DWJ C9 C14 H16 119.667 1.50 -DWJ C13 C14 H16 119.708 1.50 -DWJ N20 C19 C18 107.547 1.64 -DWJ N20 C19 H17 126.387 1.50 -DWJ C18 C19 H17 126.066 1.50 -DWJ C8 C9 C14 120.793 1.95 -DWJ C8 C9 C10 120.793 1.95 -DWJ C14 C9 C10 118.415 1.50 -DWJ C19 C18 C30 107.292 1.55 -DWJ C19 C18 C17 129.712 2.42 -DWJ C30 C18 C17 122.996 2.35 -DWJ N29 C30 C8 125.777 2.48 -DWJ N29 C30 C18 108.638 2.33 -DWJ C8 C30 C18 125.586 2.42 -DWJ C4 C3 O31 121.900 1.50 -DWJ C4 C3 C2 116.042 1.99 -DWJ O31 C3 C2 122.058 1.50 -DWJ C15 C16 C17 110.893 1.66 -DWJ C15 C16 H18 109.132 1.50 -DWJ C15 C16 H19 109.132 1.50 -DWJ C17 C16 H18 109.344 1.50 -DWJ C17 C16 H19 109.344 1.50 -DWJ H18 C16 H19 107.853 1.50 -DWJ C3 C2 C15 110.759 2.45 -DWJ C3 C2 C1 111.305 1.67 -DWJ C3 C2 H20 107.350 1.50 -DWJ C15 C2 C1 113.330 1.88 -DWJ C15 C2 H20 107.407 1.50 -DWJ C1 C2 H20 106.795 1.50 -DWJ C2 C1 H21 109.479 1.50 -DWJ C2 C1 H22 109.479 1.50 -DWJ C2 C1 H23 109.479 1.50 -DWJ H21 C1 H22 109.350 1.50 -DWJ H21 C1 H23 109.350 1.50 -DWJ H22 C1 H23 109.350 1.50 -DWJ N20 N29 C30 106.750 1.50 -DWJ C21 N20 N29 122.093 1.88 -DWJ C21 N20 C19 128.134 2.06 -DWJ N29 N20 C19 109.773 1.50 +DWJ C5 C4 C7 111.350 1.50 +DWJ C5 C4 C3 109.351 3.00 +DWJ C5 C4 H1 105.908 3.00 +DWJ C7 C4 C3 109.542 3.00 +DWJ C7 C4 H1 108.722 3.00 +DWJ C3 C4 H1 108.474 1.50 +DWJ N6 C5 C4 180.000 3.00 +DWJ C4 C7 C8 112.350 3.00 +DWJ C4 C7 H2 109.134 1.50 +DWJ C4 C7 H3 109.134 1.50 +DWJ C8 C7 H2 108.588 1.50 +DWJ C8 C7 H3 108.588 1.50 +DWJ H2 C7 H3 107.838 1.50 +DWJ C7 C8 C30 112.604 3.00 +DWJ C7 C8 C15 110.849 3.00 +DWJ C7 C8 C9 110.306 3.00 +DWJ C30 C8 C15 108.032 2.29 +DWJ C30 C8 C9 112.669 3.00 +DWJ C15 C8 C9 112.951 3.00 +DWJ C9 C10 C11 120.701 1.50 +DWJ C9 C10 H4 119.653 1.50 +DWJ C11 C10 H4 119.647 1.50 +DWJ C14 C13 C12 120.222 1.50 +DWJ C14 C13 H5 119.767 1.50 +DWJ C12 C13 H5 120.011 1.50 +DWJ C8 C15 C2 110.849 3.00 +DWJ C8 C15 C16 110.856 1.50 +DWJ C8 C15 H6 105.224 1.50 +DWJ C2 C15 C16 111.814 1.50 +DWJ C2 C15 H6 107.274 1.50 +DWJ C16 C15 H6 106.389 2.85 +DWJ C18 C17 C16 110.089 1.50 +DWJ C18 C17 H7 109.564 1.50 +DWJ C18 C17 H8 109.564 1.50 +DWJ C16 C17 H7 109.967 1.50 +DWJ C16 C17 H8 109.967 1.50 +DWJ H7 C17 H8 108.100 1.50 +DWJ O28 C21 C22 122.756 2.32 +DWJ O28 C21 N20 120.425 2.33 +DWJ C22 C21 N20 116.838 3.00 +DWJ C27 C22 C21 120.141 3.00 +DWJ C27 C22 C23 119.718 1.50 +DWJ C21 C22 C23 120.141 3.00 +DWJ C25 C24 C23 120.235 1.50 +DWJ C25 C24 H9 119.937 1.50 +DWJ C23 C24 H9 119.827 1.50 +DWJ C27 C26 C25 120.235 1.50 +DWJ C27 C26 H10 119.827 1.50 +DWJ C25 C26 H10 119.937 1.50 +DWJ C26 C25 C24 119.928 1.50 +DWJ C26 C25 H11 120.036 1.50 +DWJ C24 C25 H11 120.036 1.50 +DWJ C13 C12 C11 119.758 1.50 +DWJ C13 C12 H12 120.121 1.50 +DWJ C11 C12 H12 120.121 1.50 +DWJ C10 C11 C12 120.222 1.50 +DWJ C10 C11 H13 119.767 1.50 +DWJ C12 C11 H13 120.011 1.50 +DWJ C22 C23 C24 119.942 1.50 +DWJ C22 C23 H14 120.125 1.50 +DWJ C24 C23 H14 119.933 1.50 +DWJ C26 C27 C22 119.942 1.50 +DWJ C26 C27 H15 119.933 1.50 +DWJ C22 C27 H15 120.125 1.50 +DWJ C9 C14 C13 120.701 1.50 +DWJ C9 C14 H16 119.653 1.50 +DWJ C13 C14 H16 119.647 1.50 +DWJ N20 C19 C18 107.268 3.00 +DWJ N20 C19 H17 126.647 1.61 +DWJ C18 C19 H17 126.084 1.50 +DWJ C8 C9 C14 120.802 3.00 +DWJ C8 C9 C10 120.802 3.00 +DWJ C14 C9 C10 118.396 1.50 +DWJ C19 C18 C30 107.595 3.00 +DWJ C19 C18 C17 128.805 3.00 +DWJ C30 C18 C17 123.600 1.50 +DWJ N29 C30 C8 126.801 3.00 +DWJ N29 C30 C18 109.346 1.50 +DWJ C8 C30 C18 123.853 3.00 +DWJ C4 C3 O31 121.706 1.67 +DWJ C4 C3 C2 116.145 1.50 +DWJ O31 C3 C2 122.149 1.50 +DWJ C15 C16 C17 110.741 2.22 +DWJ C15 C16 H18 109.225 1.50 +DWJ C15 C16 H19 109.225 1.50 +DWJ C17 C16 H18 109.299 1.50 +DWJ C17 C16 H19 109.299 1.50 +DWJ H18 C16 H19 107.838 1.50 +DWJ C3 C2 C15 110.843 3.00 +DWJ C3 C2 C1 111.401 2.80 +DWJ C3 C2 H20 107.389 1.50 +DWJ C15 C2 C1 113.566 3.00 +DWJ C15 C2 H20 107.198 1.50 +DWJ C1 C2 H20 106.681 1.60 +DWJ C2 C1 H21 109.480 1.50 +DWJ C2 C1 H22 109.480 1.50 +DWJ C2 C1 H23 109.480 1.50 +DWJ H21 C1 H22 109.405 1.50 +DWJ H21 C1 H23 109.405 1.50 +DWJ H22 C1 H23 109.405 1.50 +DWJ N20 N29 C30 106.300 1.50 +DWJ C21 N20 N29 122.242 3.00 +DWJ C21 N20 C19 128.268 3.00 +DWJ N29 N20 C19 109.490 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -264,37 +325,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DWJ sp3_sp3_22 C5 C4 C7 C8 -60.000 10.0 3 -DWJ sp2_sp3_23 O31 C3 C4 C5 -60.000 10.0 6 -DWJ const_45 C23 C24 C25 C26 0.000 10.0 2 -DWJ const_49 C22 C23 C24 C25 0.000 10.0 2 -DWJ const_41 C24 C25 C26 C27 0.000 10.0 2 -DWJ const_37 C25 C26 C27 C22 0.000 10.0 2 -DWJ const_17 C10 C11 C12 C13 0.000 10.0 2 -DWJ const_sp2_sp2_6 C13 C14 C9 C8 180.000 5.0 2 -DWJ const_57 C30 C18 C19 N20 0.000 10.0 2 -DWJ const_26 C18 C19 N20 C21 180.000 10.0 2 -DWJ const_21 C19 C18 C30 N29 0.000 10.0 2 -DWJ const_32 C8 C30 N29 N20 180.000 10.0 2 -DWJ sp2_sp3_17 O31 C3 C2 C1 -60.000 10.0 6 -DWJ sp3_sp3_55 H21 C1 C2 C3 180.000 10.0 3 -DWJ const_30 C21 N20 N29 C30 180.000 10.0 2 -DWJ sp3_sp3_29 C4 C7 C8 C30 60.000 10.0 3 -DWJ sp2_sp3_25 C14 C9 C8 C7 150.000 10.0 6 -DWJ sp2_sp3_5 N29 C30 C8 C7 -60.000 10.0 6 -DWJ sp3_sp3_37 C2 C15 C8 C7 60.000 10.0 3 -DWJ const_61 C9 C10 C11 C12 0.000 10.0 2 -DWJ const_sp2_sp2_2 C11 C10 C9 C8 180.000 5.0 2 -DWJ const_13 C11 C12 C13 C14 0.000 10.0 2 -DWJ const_sp2_sp2_9 C12 C13 C14 C9 0.000 5.0 2 -DWJ sp3_sp3_10 C8 C15 C16 C17 60.000 10.0 3 -DWJ sp3_sp3_47 C8 C15 C2 C1 60.000 10.0 3 -DWJ sp2_sp3_10 C19 C18 C17 C16 180.000 10.0 6 -DWJ sp3_sp3_1 C15 C16 C17 C18 -60.000 10.0 3 -DWJ sp2_sp2_8 O28 C21 N20 N29 180.000 5.0 2 -DWJ sp2_sp2_3 O28 C21 C22 C27 0.000 5.0 2 -DWJ const_55 C21 C22 C23 C24 180.000 10.0 2 -DWJ const_35 C21 C22 C27 C26 180.000 10.0 2 +DWJ sp3_sp3_1 C5 C4 C7 C8 -60.000 10.0 3 +DWJ sp2_sp3_1 O31 C3 C4 C5 -60.000 20.0 6 +DWJ const_0 C23 C24 C25 C26 0.000 0.0 1 +DWJ const_1 C22 C23 C24 C25 0.000 0.0 1 +DWJ const_2 C24 C25 C26 C27 0.000 0.0 1 +DWJ const_3 C25 C26 C27 C22 0.000 0.0 1 +DWJ const_4 C10 C11 C12 C13 0.000 0.0 1 +DWJ const_5 C13 C14 C9 C8 180.000 0.0 1 +DWJ const_6 C30 C18 C19 N20 0.000 0.0 1 +DWJ const_7 C18 C19 N20 C21 180.000 0.0 1 +DWJ const_8 C19 C18 C30 N29 0.000 0.0 1 +DWJ const_9 C8 C30 N29 N20 180.000 0.0 1 +DWJ sp2_sp3_2 O31 C3 C2 C1 -60.000 20.0 6 +DWJ sp3_sp3_2 H21 C1 C2 C3 180.000 10.0 3 +DWJ const_10 C21 N20 N29 C30 180.000 0.0 1 +DWJ sp3_sp3_3 C4 C7 C8 C30 60.000 10.0 3 +DWJ sp2_sp3_3 C14 C9 C8 C7 150.000 20.0 6 +DWJ sp2_sp3_4 N29 C30 C8 C7 -60.000 20.0 6 +DWJ sp3_sp3_4 C2 C15 C8 C7 60.000 10.0 3 +DWJ const_11 C9 C10 C11 C12 0.000 0.0 1 +DWJ const_12 C11 C10 C9 C8 180.000 0.0 1 +DWJ const_13 C11 C12 C13 C14 0.000 0.0 1 +DWJ const_14 C12 C13 C14 C9 0.000 0.0 1 +DWJ sp3_sp3_5 C8 C15 C16 C17 60.000 10.0 3 +DWJ sp3_sp3_6 C8 C15 C2 C1 60.000 10.0 3 +DWJ sp2_sp3_5 C19 C18 C17 C16 180.000 20.0 6 +DWJ sp3_sp3_7 C15 C16 C17 C18 -60.000 10.0 3 +DWJ sp2_sp2_1 O28 C21 N20 N29 180.000 5.0 2 +DWJ sp2_sp2_2 O28 C21 C22 C27 0.000 5.0 2 +DWJ const_15 C21 C22 C23 C24 180.000 0.0 1 +DWJ const_16 C21 C22 C27 C26 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -303,75 +365,113 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -DWJ chir_1 C4 C3 C5 C7 positive -DWJ chir_2 C8 C30 C9 C15 positive -DWJ chir_3 C15 C8 C2 C16 positive -DWJ chir_4 C2 C3 C15 C1 positive +DWJ chir_1 C4 C3 C5 C7 positive +DWJ chir_2 C8 C30 C9 C15 positive +DWJ chir_3 C15 C8 C2 C16 positive +DWJ chir_4 C2 C3 C15 C1 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DWJ plan-1 C21 0.020 -DWJ plan-1 C22 0.020 -DWJ plan-1 C23 0.020 -DWJ plan-1 C24 0.020 -DWJ plan-1 C25 0.020 -DWJ plan-1 C26 0.020 -DWJ plan-1 C27 0.020 -DWJ plan-1 H10 0.020 -DWJ plan-1 H11 0.020 -DWJ plan-1 H14 0.020 -DWJ plan-1 H15 0.020 -DWJ plan-1 H9 0.020 -DWJ plan-2 C10 0.020 -DWJ plan-2 C11 0.020 -DWJ plan-2 C12 0.020 -DWJ plan-2 C13 0.020 -DWJ plan-2 C14 0.020 -DWJ plan-2 C8 0.020 -DWJ plan-2 C9 0.020 -DWJ plan-2 H12 0.020 -DWJ plan-2 H13 0.020 -DWJ plan-2 H16 0.020 -DWJ plan-2 H4 0.020 -DWJ plan-2 H5 0.020 -DWJ plan-3 C17 0.020 -DWJ plan-3 C18 0.020 -DWJ plan-3 C19 0.020 -DWJ plan-3 C21 0.020 -DWJ plan-3 C30 0.020 -DWJ plan-3 C8 0.020 -DWJ plan-3 H17 0.020 -DWJ plan-3 N20 0.020 -DWJ plan-3 N29 0.020 -DWJ plan-4 C21 0.020 -DWJ plan-4 C22 0.020 -DWJ plan-4 N20 0.020 -DWJ plan-4 O28 0.020 -DWJ plan-5 C2 0.020 -DWJ plan-5 C3 0.020 -DWJ plan-5 C4 0.020 -DWJ plan-5 O31 0.020 +DWJ plan-1 C21 0.020 +DWJ plan-1 C22 0.020 +DWJ plan-1 C23 0.020 +DWJ plan-1 C24 0.020 +DWJ plan-1 C25 0.020 +DWJ plan-1 C26 0.020 +DWJ plan-1 C27 0.020 +DWJ plan-1 H10 0.020 +DWJ plan-1 H11 0.020 +DWJ plan-1 H14 0.020 +DWJ plan-1 H15 0.020 +DWJ plan-1 H9 0.020 +DWJ plan-2 C10 0.020 +DWJ plan-2 C11 0.020 +DWJ plan-2 C12 0.020 +DWJ plan-2 C13 0.020 +DWJ plan-2 C14 0.020 +DWJ plan-2 C8 0.020 +DWJ plan-2 C9 0.020 +DWJ plan-2 H12 0.020 +DWJ plan-2 H13 0.020 +DWJ plan-2 H16 0.020 +DWJ plan-2 H4 0.020 +DWJ plan-2 H5 0.020 +DWJ plan-3 C17 0.020 +DWJ plan-3 C18 0.020 +DWJ plan-3 C19 0.020 +DWJ plan-3 C21 0.020 +DWJ plan-3 C30 0.020 +DWJ plan-3 C8 0.020 +DWJ plan-3 H17 0.020 +DWJ plan-3 N20 0.020 +DWJ plan-3 N29 0.020 +DWJ plan-4 C21 0.020 +DWJ plan-4 C22 0.020 +DWJ plan-4 N20 0.020 +DWJ plan-4 O28 0.020 +DWJ plan-5 C2 0.020 +DWJ plan-5 C3 0.020 +DWJ plan-5 C4 0.020 +DWJ plan-5 O31 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DWJ ring-1 C4 NO +DWJ ring-1 C7 NO +DWJ ring-1 C8 NO +DWJ ring-1 C15 NO +DWJ ring-1 C3 NO +DWJ ring-1 C2 NO +DWJ ring-2 C22 YES +DWJ ring-2 C24 YES +DWJ ring-2 C26 YES +DWJ ring-2 C25 YES +DWJ ring-2 C23 YES +DWJ ring-2 C27 YES +DWJ ring-3 C10 YES +DWJ ring-3 C13 YES +DWJ ring-3 C12 YES +DWJ ring-3 C11 YES +DWJ ring-3 C14 YES +DWJ ring-3 C9 YES +DWJ ring-4 C19 YES +DWJ ring-4 C18 YES +DWJ ring-4 C30 YES +DWJ ring-4 N29 YES +DWJ ring-4 N20 YES +DWJ ring-5 C8 NO +DWJ ring-5 C15 NO +DWJ ring-5 C17 NO +DWJ ring-5 C18 NO +DWJ ring-5 C30 NO +DWJ ring-5 C16 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -DWJ SMILES ACDLabs 12.01 C1(C(=O)C(C3C(C1)(c2ccccc2)c5c(CC3)cn(C(c4ccccc4)=O)n5)C)C#N -DWJ InChI InChI 1.03 InChI=1S/C26H23N3O2/c1-17-22-13-12-19-16-29(25(31)18-8-4-2-5-9-18)28-24(19)26(22,14-20(15-27)23(17)30)21-10-6-3-7-11-21/h2-11,16-17,20,22H,12-14H2,1H3/t17-,20-,22-,26+/m0/s1 -DWJ InChIKey InChI 1.03 NFNOOTFITPQOPV-OVTRCYTESA-N -DWJ SMILES_CANONICAL CACTVS 3.385 C[C@H]1[C@@H]2CCc3cn(nc3[C@]2(C[C@@H](C#N)C1=O)c4ccccc4)C(=O)c5ccccc5 -DWJ SMILES CACTVS 3.385 C[CH]1[CH]2CCc3cn(nc3[C]2(C[CH](C#N)C1=O)c4ccccc4)C(=O)c5ccccc5 -DWJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C[C@H]1[C@@H]2CCc3cn(nc3[C@]2(C[C@H](C1=O)C#N)c4ccccc4)C(=O)c5ccccc5 -DWJ SMILES "OpenEye OEToolkits" 2.0.6 CC1C2CCc3cn(nc3C2(CC(C1=O)C#N)c4ccccc4)C(=O)c5ccccc5 +DWJ SMILES ACDLabs 12.01 "C1(C(=O)C(C3C(C1)(c2ccccc2)c5c(CC3)cn(C(c4ccccc4)=O)n5)C)C#N" +DWJ InChI InChI 1.03 "InChI=1S/C26H23N3O2/c1-17-22-13-12-19-16-29(25(31)18-8-4-2-5-9-18)28-24(19)26(22,14-20(15-27)23(17)30)21-10-6-3-7-11-21/h2-11,16-17,20,22H,12-14H2,1H3/t17-,20-,22-,26+/m0/s1" +DWJ InChIKey InChI 1.03 NFNOOTFITPQOPV-OVTRCYTESA-N +DWJ SMILES_CANONICAL CACTVS 3.385 "C[C@H]1[C@@H]2CCc3cn(nc3[C@]2(C[C@@H](C#N)C1=O)c4ccccc4)C(=O)c5ccccc5" +DWJ SMILES CACTVS 3.385 "C[CH]1[CH]2CCc3cn(nc3[C]2(C[CH](C#N)C1=O)c4ccccc4)C(=O)c5ccccc5" +DWJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1[C@@H]2CCc3cn(nc3[C@]2(C[C@H](C1=O)C#N)c4ccccc4)C(=O)c5ccccc5" +DWJ SMILES "OpenEye OEToolkits" 2.0.6 "CC1C2CCc3cn(nc3C2(CC(C1=O)C#N)c4ccccc4)C(=O)c5ccccc5" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DWJ acedrg 243 "dictionary generator" -DWJ acedrg_database 11 "data source" -DWJ rdkit 2017.03.2 "Chemoinformatics tool" -DWJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DWJ acedrg 326 "dictionary generator" +DWJ acedrg_database 12 "data source" +DWJ rdkit 2023.03.3 "Chemoinformatics tool" +DWJ servalcat 0.4.120 'optimization tool' diff --git a/d/DWP.cif b/d/DWP.cif index 6d46def2b..eb7a5de56 100644 --- a/d/DWP.cif +++ b/d/DWP.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,128 +7,183 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DWP DWP (6aS,7S,9R,10aS)-7,10a-dimethyl-8-oxo-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile NON-POLYMER 48 26 . -# +DWP DWP "(6aS,7S,9R,10aS)-7,10a-dimethyl-8-oxo-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile" NON-POLYMER 48 26 . + data_comp_DWP -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DWP C4 C CH2 0 9.095 52.525 -71.691 -DWP C5 C CH2 0 9.662 51.116 -71.620 -DWP C6 C CR66 0 10.759 50.849 -72.624 -DWP C7 C CR16 0 11.624 49.686 -72.506 -DWP C13 C CR16 0 16.183 47.621 -76.414 -DWP C15 C CR16 0 16.703 48.279 -74.181 -DWP C20 C CH1 0 7.947 54.198 -73.263 -DWP C22 C CH3 0 6.503 53.996 -72.794 -DWP C24 C CH1 0 8.451 53.869 -75.770 -DWP C25 C CSP 0 8.587 54.618 -77.036 -DWP C14 C CR16 0 16.984 47.516 -75.295 -DWP C12 C CR16 0 15.098 48.488 -76.424 -DWP C16 C CR16 0 15.624 49.152 -74.179 -DWP C11 C CR6 0 14.808 49.259 -75.302 -DWP C18 C CR66 0 10.979 51.718 -73.725 -DWP C9 C CR6 0 12.723 50.354 -74.411 -DWP C23 C CR6 0 7.982 54.795 -74.659 -DWP C27 C CH2 0 9.761 53.138 -75.472 -DWP C3 C CH1 0 8.823 52.921 -73.148 -DWP C2 C CT 0 10.147 52.990 -73.978 -DWP C1 C CH3 0 11.091 54.154 -73.581 -DWP N26 N NSP 0 8.689 55.150 -78.049 -DWP N8 N NRD6 0 12.583 49.463 -73.403 -DWP N17 N NRD6 0 11.957 51.456 -74.586 -DWP N10 N NH1 0 13.700 50.139 -75.333 -DWP O28 O O 0 7.648 55.943 -74.865 -DWP H1 H H 0 8.261 52.565 -71.180 -DWP H2 H H 0 9.726 53.156 -71.290 -DWP H3 H H 0 10.012 50.962 -70.716 -DWP H4 H H 0 8.933 50.476 -71.766 -DWP H5 H H 0 11.505 49.086 -71.794 -DWP H6 H H 0 16.371 47.100 -77.178 -DWP H7 H H 0 17.249 48.210 -73.414 -DWP H8 H H 0 8.341 54.869 -72.657 -DWP H9 H H 0 6.372 53.073 -72.526 -DWP H10 H H 0 5.887 54.210 -73.513 -DWP H11 H H 0 6.327 54.577 -72.038 -DWP H12 H H 0 7.745 53.189 -75.908 -DWP H13 H H 0 17.720 46.925 -75.293 -DWP H14 H H 0 14.555 48.555 -77.192 -DWP H15 H H 0 15.437 49.669 -73.413 -DWP H16 H H 0 10.490 53.600 -75.938 -DWP H17 H H 0 9.695 52.242 -75.863 -DWP H18 H H 0 8.311 52.176 -73.547 -DWP H19 H H 0 11.362 54.055 -72.657 -DWP H20 H H 0 10.634 55.000 -73.690 -DWP H21 H H 0 11.878 54.144 -74.146 -DWP H22 H H 0 13.627 50.619 -76.062 +DWP C4 C1 C CH2 0 9.094 52.669 -71.612 +DWP C5 C2 C CH2 0 9.830 51.355 -71.382 +DWP C6 C3 C CR66 0 10.868 50.995 -72.424 +DWP C7 C4 C CR16 0 11.706 49.901 -72.241 +DWP C13 C5 C CR16 0 16.451 48.088 -76.715 +DWP C15 C6 C CR16 0 16.579 47.823 -74.361 +DWP C20 C7 C CH1 0 7.830 54.105 -73.368 +DWP C22 C8 C CH3 0 6.338 53.808 -73.172 +DWP C24 C9 C CH1 0 8.573 53.867 -75.871 +DWP C25 C10 C CSP 0 8.902 54.687 -77.049 +DWP C14 C11 C CR16 0 17.077 47.562 -75.613 +DWP C12 C12 C CR16 0 15.327 48.885 -76.572 +DWP C16 C13 C CR16 0 15.454 48.614 -74.201 +DWP C11 C14 C CR6 0 14.794 49.137 -75.311 +DWP C18 C15 C CR66 0 11.009 51.727 -73.624 +DWP C9 C16 C CR6 0 12.741 50.296 -74.246 +DWP C23 C17 C CR6 0 8.000 54.750 -74.736 +DWP C27 C18 C CH2 0 9.763 52.975 -75.466 +DWP C3 C19 C CH1 0 8.817 52.912 -73.117 +DWP C2 C20 C CT 0 10.151 52.969 -73.956 +DWP C1 C21 C CH3 0 11.156 54.128 -73.673 +DWP N26 N1 N NSP 0 9.155 55.320 -77.962 +DWP N8 N2 N N20 0 12.629 49.534 -73.138 +DWP N17 N3 N N20 0 11.944 51.347 -74.514 +DWP N10 N4 N NH1 0 13.649 49.975 -75.217 +DWP O28 O1 O O 0 7.711 55.914 -74.925 +DWP H1 H1 H H 0 8.252 52.643 -71.124 +DWP H2 H2 H H 0 9.622 53.403 -71.250 +DWP H3 H3 H H 0 10.266 51.395 -70.502 +DWP H4 H4 H H 0 9.165 50.632 -71.336 +DWP H5 H5 H H 0 11.618 49.399 -71.453 +DWP H6 H6 H H 0 16.790 47.911 -77.577 +DWP H7 H7 H H 0 17.006 47.463 -73.601 +DWP H8 H8 H H 0 8.051 54.801 -72.707 +DWP H9 H9 H H 0 6.190 53.442 -72.284 +DWP H10 H10 H H 0 6.046 53.165 -73.840 +DWP H11 H11 H H 0 5.828 54.630 -73.270 +DWP H12 H12 H H 0 7.859 53.269 -76.182 +DWP H13 H13 H H 0 17.846 47.023 -75.716 +DWP H14 H14 H H 0 14.903 49.234 -77.338 +DWP H15 H15 H H 0 15.124 48.783 -73.338 +DWP H16 H16 H H 0 10.549 53.238 -75.997 +DWP H17 H17 H H 0 9.546 52.054 -75.725 +DWP H18 H18 H H 0 8.363 52.099 -73.432 +DWP H19 H19 H H 0 11.446 54.094 -72.749 +DWP H20 H20 H H 0 10.729 54.981 -73.839 +DWP H21 H21 H H 0 11.931 54.045 -74.251 +DWP H22 H22 H H 0 13.472 50.405 -75.963 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DWP C4 C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(H)2{1|H<1>,3|C<3>,3|C<4>} +DWP C5 C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(H)2{2|C<4>,2|H<1>,2|N<2>} +DWP C6 C[6,6a](C[6,6a]C[6,6]N[6a])(C[6a]N[6a]H)(C[6]C[6]HH){1|C<3>,2|H<1>,3|C<4>} +DWP C7 C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a])(H){1|N<2>,1|N<3>,2|C<4>,2|H<1>} +DWP C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +DWP C15 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +DWP C20 C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(CH3)(H){1|C<2>,1|C<3>,3|C<4>,3|H<1>} +DWP C22 C(C[6]C[6,6]C[6]H)(H)3 +DWP C24 C[6](C[6]C[6,6]HH)(C[6]C[6]O)(CN)(H){1|C<3>,1|H<1>,3|C<4>} +DWP C25 C(C[6]C[6]2H)(N) +DWP C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +DWP C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +DWP C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +DWP C11 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,2|H<1>} +DWP C18 C[6,6a](C[6,6]C[6,6]C[6]C)(C[6,6a]C[6a]C[6])(N[6a]C[6a]){1|N<2>,1|N<3>,3|C<4>,6|H<1>} +DWP C9 C[6a](N[6a]C[6,6a])(N[6a]C[6a])(NC[6a]H){1|C<3>,1|C<4>,1|H<1>} +DWP C23 C[6](C[6]C[6,6]CH)(C[6]C[6]CH)(O){2|C<4>,3|H<1>} +DWP C27 C[6](C[6,6]C[6,6a]C[6,6]C)(C[6]C[6]CH)(H)2{1|C<3>,1|H<1>,1|N<2>,1|O<1>,2|C<4>} +DWP C3 C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,1|N<2>,1|O<1>,4|H<1>} +DWP C2 C[6,6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6]2H)(C[6]C[6]HH)(CH3){1|C<2>,2|C<4>,3|C<3>,4|H<1>} +DWP C1 C(C[6,6]C[6,6a]C[6,6]C[6])(H)3 +DWP N26 N(CC[6]) +DWP N8 N[6a](C[6a]C[6,6a]H)(C[6a]N[6a]N){1|C<3>,1|C<4>} +DWP N17 N[6a](C[6,6a]C[6,6a]C[6,6])(C[6a]N[6a]N){1|C<3>,4|C<4>} +DWP N10 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +DWP O28 O(C[6]C[6]2) +DWP H1 H(C[6]C[6,6]C[6]H) +DWP H2 H(C[6]C[6,6]C[6]H) +DWP H3 H(C[6]C[6,6a]C[6]H) +DWP H4 H(C[6]C[6,6a]C[6]H) +DWP H5 H(C[6a]C[6,6a]N[6a]) +DWP H6 H(C[6a]C[6a]2) +DWP H7 H(C[6a]C[6a]2) +DWP H8 H(C[6]C[6,6]C[6]C) +DWP H9 H(CC[6]HH) +DWP H10 H(CC[6]HH) +DWP H11 H(CC[6]HH) +DWP H12 H(C[6]C[6]2C) +DWP H13 H(C[6a]C[6a]2) +DWP H14 H(C[6a]C[6a]2) +DWP H15 H(C[6a]C[6a]2) +DWP H16 H(C[6]C[6,6]C[6]H) +DWP H17 H(C[6]C[6,6]C[6]H) +DWP H18 H(C[6,6]C[6,6]C[6]2) +DWP H19 H(CC[6,6]HH) +DWP H20 H(CC[6,6]HH) +DWP H21 H(CC[6,6]HH) +DWP H22 H(NC[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DWP C25 N26 TRIPLE n 1.149 0.0200 1.149 0.0200 -DWP C24 C25 SINGLE n 1.474 0.0100 1.474 0.0100 -DWP C13 C12 DOUBLE y 1.385 0.0100 1.385 0.0100 -DWP C13 C14 SINGLE y 1.376 0.0124 1.376 0.0124 -DWP C12 C11 SINGLE y 1.388 0.0100 1.388 0.0100 -DWP C24 C27 SINGLE n 1.523 0.0100 1.523 0.0100 -DWP C24 C23 SINGLE n 1.516 0.0100 1.516 0.0100 -DWP C15 C14 DOUBLE y 1.376 0.0112 1.376 0.0112 -DWP C27 C2 SINGLE n 1.542 0.0100 1.542 0.0100 -DWP C11 N10 SINGLE n 1.413 0.0102 1.413 0.0102 -DWP C16 C11 DOUBLE y 1.388 0.0100 1.388 0.0100 -DWP C9 N10 SINGLE n 1.353 0.0130 1.353 0.0130 -DWP C23 O28 DOUBLE n 1.212 0.0100 1.212 0.0100 -DWP C20 C23 SINGLE n 1.515 0.0100 1.515 0.0100 -DWP C9 N17 DOUBLE y 1.343 0.0120 1.343 0.0120 -DWP C18 N17 SINGLE y 1.321 0.0116 1.321 0.0116 -DWP C9 N8 SINGLE y 1.343 0.0119 1.343 0.0119 -DWP C15 C16 SINGLE y 1.385 0.0100 1.385 0.0100 -DWP C18 C2 SINGLE n 1.532 0.0114 1.532 0.0114 -DWP C2 C1 SINGLE n 1.545 0.0100 1.545 0.0100 -DWP C3 C2 SINGLE n 1.556 0.0100 1.556 0.0100 -DWP C6 C18 DOUBLE y 1.414 0.0130 1.414 0.0130 -DWP C20 C3 SINGLE n 1.545 0.0119 1.545 0.0119 -DWP C20 C22 SINGLE n 1.528 0.0100 1.528 0.0100 -DWP C7 N8 DOUBLE y 1.328 0.0100 1.328 0.0100 -DWP C4 C3 SINGLE n 1.529 0.0100 1.529 0.0100 -DWP C6 C7 SINGLE y 1.454 0.0100 1.454 0.0100 -DWP C5 C6 SINGLE n 1.510 0.0100 1.510 0.0100 -DWP C4 C5 SINGLE n 1.519 0.0101 1.519 0.0101 -DWP C4 H1 SINGLE n 1.089 0.0100 0.979 0.0114 -DWP C4 H2 SINGLE n 1.089 0.0100 0.979 0.0114 -DWP C5 H3 SINGLE n 1.089 0.0100 0.981 0.0200 -DWP C5 H4 SINGLE n 1.089 0.0100 0.981 0.0200 -DWP C7 H5 SINGLE n 1.082 0.0130 0.939 0.0199 -DWP C13 H6 SINGLE n 1.082 0.0130 0.943 0.0172 -DWP C15 H7 SINGLE n 1.082 0.0130 0.943 0.0172 -DWP C20 H8 SINGLE n 1.089 0.0100 0.986 0.0129 -DWP C22 H9 SINGLE n 1.089 0.0100 0.970 0.0158 -DWP C22 H10 SINGLE n 1.089 0.0100 0.970 0.0158 -DWP C22 H11 SINGLE n 1.089 0.0100 0.970 0.0158 -DWP C24 H12 SINGLE n 1.089 0.0100 0.990 0.0100 -DWP C14 H13 SINGLE n 1.082 0.0130 0.944 0.0161 -DWP C12 H14 SINGLE n 1.082 0.0130 0.943 0.0178 -DWP C16 H15 SINGLE n 1.082 0.0130 0.943 0.0178 -DWP C27 H16 SINGLE n 1.089 0.0100 0.980 0.0154 -DWP C27 H17 SINGLE n 1.089 0.0100 0.980 0.0154 -DWP C3 H18 SINGLE n 1.089 0.0100 0.987 0.0159 -DWP C1 H19 SINGLE n 1.089 0.0100 0.969 0.0135 -DWP C1 H20 SINGLE n 1.089 0.0100 0.969 0.0135 -DWP C1 H21 SINGLE n 1.089 0.0100 0.969 0.0135 -DWP N10 H22 SINGLE n 1.016 0.0100 0.874 0.0200 +DWP C25 N26 TRIPLE n 1.139 0.0100 1.139 0.0100 +DWP C24 C25 SINGLE n 1.470 0.0100 1.470 0.0100 +DWP C13 C12 DOUBLE y 1.385 0.0100 1.385 0.0100 +DWP C13 C14 SINGLE y 1.376 0.0151 1.376 0.0151 +DWP C12 C11 SINGLE y 1.388 0.0110 1.388 0.0110 +DWP C24 C27 SINGLE n 1.522 0.0128 1.522 0.0128 +DWP C24 C23 SINGLE n 1.516 0.0187 1.516 0.0187 +DWP C15 C14 DOUBLE y 1.376 0.0128 1.376 0.0128 +DWP C27 C2 SINGLE n 1.543 0.0100 1.543 0.0100 +DWP C11 N10 SINGLE n 1.414 0.0100 1.414 0.0100 +DWP C16 C11 DOUBLE y 1.388 0.0110 1.388 0.0110 +DWP C9 N10 SINGLE n 1.357 0.0123 1.357 0.0123 +DWP C23 O28 DOUBLE n 1.213 0.0100 1.213 0.0100 +DWP C20 C23 SINGLE n 1.514 0.0100 1.514 0.0100 +DWP C9 N17 DOUBLE y 1.341 0.0128 1.341 0.0128 +DWP C18 N17 SINGLE y 1.342 0.0100 1.342 0.0100 +DWP C9 N8 SINGLE y 1.347 0.0117 1.347 0.0117 +DWP C15 C16 SINGLE y 1.385 0.0100 1.385 0.0100 +DWP C18 C2 SINGLE n 1.532 0.0113 1.532 0.0113 +DWP C2 C1 SINGLE n 1.544 0.0100 1.544 0.0100 +DWP C3 C2 SINGLE n 1.556 0.0100 1.556 0.0100 +DWP C6 C18 DOUBLE y 1.412 0.0154 1.412 0.0154 +DWP C20 C3 SINGLE n 1.552 0.0100 1.552 0.0100 +DWP C20 C22 SINGLE n 1.528 0.0100 1.528 0.0100 +DWP C7 N8 DOUBLE y 1.338 0.0135 1.338 0.0135 +DWP C4 C3 SINGLE n 1.535 0.0100 1.535 0.0100 +DWP C6 C7 SINGLE y 1.391 0.0100 1.391 0.0100 +DWP C5 C6 SINGLE n 1.511 0.0100 1.511 0.0100 +DWP C4 C5 SINGLE n 1.519 0.0103 1.519 0.0103 +DWP C4 H1 SINGLE n 1.092 0.0100 0.974 0.0100 +DWP C4 H2 SINGLE n 1.092 0.0100 0.974 0.0100 +DWP C5 H3 SINGLE n 1.092 0.0100 0.983 0.0200 +DWP C5 H4 SINGLE n 1.092 0.0100 0.983 0.0200 +DWP C7 H5 SINGLE n 1.085 0.0150 0.938 0.0104 +DWP C13 H6 SINGLE n 1.085 0.0150 0.943 0.0182 +DWP C15 H7 SINGLE n 1.085 0.0150 0.943 0.0182 +DWP C20 H8 SINGLE n 1.092 0.0100 0.983 0.0167 +DWP C22 H9 SINGLE n 1.092 0.0100 0.972 0.0143 +DWP C22 H10 SINGLE n 1.092 0.0100 0.972 0.0143 +DWP C22 H11 SINGLE n 1.092 0.0100 0.972 0.0143 +DWP C24 H12 SINGLE n 1.092 0.0100 0.982 0.0140 +DWP C14 H13 SINGLE n 1.085 0.0150 0.944 0.0170 +DWP C12 H14 SINGLE n 1.085 0.0150 0.942 0.0189 +DWP C16 H15 SINGLE n 1.085 0.0150 0.942 0.0189 +DWP C27 H16 SINGLE n 1.092 0.0100 0.981 0.0162 +DWP C27 H17 SINGLE n 1.092 0.0100 0.981 0.0162 +DWP C3 H18 SINGLE n 1.092 0.0100 0.982 0.0100 +DWP C1 H19 SINGLE n 1.092 0.0100 0.969 0.0146 +DWP C1 H20 SINGLE n 1.092 0.0100 0.969 0.0146 +DWP C1 H21 SINGLE n 1.092 0.0100 0.969 0.0146 +DWP N10 H22 SINGLE n 1.013 0.0120 0.876 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -137,99 +191,100 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DWP C3 C4 C5 109.779 1.50 -DWP C3 C4 H1 109.132 1.50 -DWP C3 C4 H2 109.132 1.50 -DWP C5 C4 H1 109.584 1.50 -DWP C5 C4 H2 109.584 1.50 -DWP H1 C4 H2 108.140 1.50 -DWP C6 C5 C4 113.518 1.50 -DWP C6 C5 H3 109.223 1.50 -DWP C6 C5 H4 109.223 1.50 -DWP C4 C5 H3 108.879 1.50 -DWP C4 C5 H4 108.879 1.50 -DWP H3 C5 H4 107.700 1.74 -DWP C18 C6 C7 118.766 1.50 -DWP C18 C6 C5 120.243 1.98 -DWP C7 C6 C5 120.991 2.12 -DWP N8 C7 C6 120.798 1.50 -DWP N8 C7 H5 119.544 1.50 -DWP C6 C7 H5 119.658 1.50 -DWP C12 C13 C14 120.556 1.50 -DWP C12 C13 H6 119.581 1.50 -DWP C14 C13 H6 119.863 1.50 -DWP C14 C15 C16 120.556 1.50 -DWP C14 C15 H7 119.863 1.50 -DWP C16 C15 H7 119.581 1.50 -DWP C23 C20 C3 110.759 2.45 -DWP C23 C20 C22 111.305 1.67 -DWP C23 C20 H8 107.350 1.50 -DWP C3 C20 C22 113.330 1.88 -DWP C3 C20 H8 107.407 1.50 -DWP C22 C20 H8 106.795 1.50 -DWP C20 C22 H9 109.479 1.50 -DWP C20 C22 H10 109.479 1.50 -DWP C20 C22 H11 109.479 1.50 -DWP H9 C22 H10 109.350 1.50 -DWP H9 C22 H11 109.350 1.50 -DWP H10 C22 H11 109.350 1.50 -DWP C25 C24 C27 109.549 1.94 -DWP C25 C24 C23 108.942 2.57 -DWP C25 C24 H12 107.865 1.50 -DWP C27 C24 C23 112.021 2.38 -DWP C27 C24 H12 108.853 1.50 -DWP C23 C24 H12 108.296 1.50 -DWP N26 C25 C24 177.116 1.87 -DWP C13 C14 C15 119.948 1.50 -DWP C13 C14 H13 120.026 1.50 -DWP C15 C14 H13 120.026 1.50 -DWP C13 C12 C11 120.035 1.50 -DWP C13 C12 H14 120.108 1.50 -DWP C11 C12 H14 119.858 1.50 -DWP C11 C16 C15 120.035 1.50 -DWP C11 C16 H15 119.858 1.50 -DWP C15 C16 H15 120.108 1.50 -DWP C12 C11 N10 120.565 3.00 -DWP C12 C11 C16 118.870 1.50 -DWP N10 C11 C16 120.565 3.00 -DWP N17 C18 C2 116.333 1.50 -DWP N17 C18 C6 120.719 1.50 -DWP C2 C18 C6 122.948 1.85 -DWP N10 C9 N17 117.476 2.85 -DWP N10 C9 N8 117.792 2.95 -DWP N17 C9 N8 124.732 1.50 -DWP C24 C23 O28 121.900 1.50 -DWP C24 C23 C20 116.042 1.99 -DWP O28 C23 C20 122.058 1.50 -DWP C24 C27 C2 112.392 2.23 -DWP C24 C27 H16 109.014 1.50 -DWP C24 C27 H17 109.014 1.50 -DWP C2 C27 H16 109.091 1.50 -DWP C2 C27 H17 109.091 1.50 -DWP H16 C27 H17 107.853 1.50 -DWP C2 C3 C20 110.815 2.54 -DWP C2 C3 C4 110.041 1.50 -DWP C2 C3 H18 104.806 1.50 -DWP C20 C3 C4 112.095 1.50 -DWP C20 C3 H18 107.185 1.50 -DWP C4 C3 H18 106.468 1.50 -DWP C27 C2 C18 111.854 2.41 -DWP C27 C2 C1 109.069 1.50 -DWP C27 C2 C3 108.101 1.50 -DWP C18 C2 C1 108.222 2.93 -DWP C18 C2 C3 109.704 1.95 -DWP C1 C2 C3 114.456 1.67 -DWP C2 C1 H19 109.558 1.50 -DWP C2 C1 H20 109.558 1.50 -DWP C2 C1 H21 109.558 1.50 -DWP H19 C1 H20 109.385 1.50 -DWP H19 C1 H21 109.385 1.50 -DWP H20 C1 H21 109.385 1.50 -DWP C9 N8 C7 116.744 1.50 -DWP C9 N17 C18 118.241 1.50 -DWP C11 N10 C9 129.051 2.10 -DWP C11 N10 H22 115.917 1.50 -DWP C9 N10 H22 115.032 1.60 +DWP C3 C4 C5 110.012 1.50 +DWP C3 C4 H1 109.656 1.50 +DWP C3 C4 H2 109.656 1.50 +DWP C5 C4 H1 109.567 1.50 +DWP C5 C4 H2 109.567 1.50 +DWP H1 C4 H2 108.169 1.50 +DWP C6 C5 C4 113.537 1.50 +DWP C6 C5 H3 109.215 1.50 +DWP C6 C5 H4 109.215 1.50 +DWP C4 C5 H3 108.864 1.50 +DWP C4 C5 H4 108.864 1.50 +DWP H3 C5 H4 107.709 2.13 +DWP C18 C6 C7 118.880 2.55 +DWP C18 C6 C5 119.942 2.07 +DWP C7 C6 C5 121.178 2.59 +DWP N8 C7 C6 122.650 1.50 +DWP N8 C7 H5 118.834 1.50 +DWP C6 C7 H5 118.516 1.50 +DWP C12 C13 C14 120.570 1.50 +DWP C12 C13 H6 119.564 1.50 +DWP C14 C13 H6 119.867 1.50 +DWP C14 C15 C16 120.570 1.50 +DWP C14 C15 H7 119.867 1.50 +DWP C16 C15 H7 119.564 1.50 +DWP C23 C20 C3 110.843 3.00 +DWP C23 C20 C22 111.401 2.80 +DWP C23 C20 H8 107.389 1.50 +DWP C3 C20 C22 113.566 3.00 +DWP C3 C20 H8 107.198 1.50 +DWP C22 C20 H8 106.681 1.60 +DWP C20 C22 H9 109.480 1.50 +DWP C20 C22 H10 109.480 1.50 +DWP C20 C22 H11 109.480 1.50 +DWP H9 C22 H10 109.405 1.50 +DWP H9 C22 H11 109.405 1.50 +DWP H10 C22 H11 109.405 1.50 +DWP C25 C24 C27 111.350 1.50 +DWP C25 C24 C23 109.351 3.00 +DWP C25 C24 H12 105.908 3.00 +DWP C27 C24 C23 109.542 3.00 +DWP C27 C24 H12 108.722 3.00 +DWP C23 C24 H12 108.474 1.50 +DWP N26 C25 C24 180.000 3.00 +DWP C13 C14 C15 119.967 1.50 +DWP C13 C14 H13 120.017 1.50 +DWP C15 C14 H13 120.017 1.50 +DWP C13 C12 C11 119.989 1.50 +DWP C13 C12 H14 120.128 1.50 +DWP C11 C12 H14 119.883 1.50 +DWP C11 C16 C15 119.989 1.50 +DWP C11 C16 H15 119.883 1.50 +DWP C15 C16 H15 120.128 1.50 +DWP C12 C11 N10 120.542 3.00 +DWP C12 C11 C16 118.916 1.50 +DWP N10 C11 C16 120.542 3.00 +DWP N17 C18 C2 116.304 1.78 +DWP N17 C18 C6 120.806 1.50 +DWP C2 C18 C6 122.889 3.00 +DWP N10 C9 N17 118.055 3.00 +DWP N10 C9 N8 118.163 3.00 +DWP N17 C9 N8 123.782 1.59 +DWP C24 C23 O28 121.706 1.67 +DWP C24 C23 C20 116.145 1.50 +DWP O28 C23 C20 122.149 1.50 +DWP C24 C27 C2 113.704 1.50 +DWP C24 C27 H16 109.134 1.50 +DWP C24 C27 H17 109.134 1.50 +DWP C2 C27 H16 109.049 1.50 +DWP C2 C27 H17 109.049 1.50 +DWP H16 C27 H17 107.838 1.50 +DWP C2 C3 C20 110.849 3.00 +DWP C2 C3 C4 110.179 1.50 +DWP C2 C3 H18 104.936 1.50 +DWP C20 C3 C4 111.814 1.50 +DWP C20 C3 H18 107.274 1.50 +DWP C4 C3 H18 106.349 1.50 +DWP C27 C2 C18 112.210 3.00 +DWP C27 C2 C1 109.229 1.50 +DWP C27 C2 C3 107.907 1.50 +DWP C18 C2 C1 107.843 3.00 +DWP C18 C2 C3 109.893 3.00 +DWP C1 C2 C3 114.298 2.83 +DWP C2 C1 H19 109.527 1.50 +DWP C2 C1 H20 109.527 1.50 +DWP C2 C1 H21 109.527 1.50 +DWP H19 C1 H20 109.408 1.50 +DWP H19 C1 H21 109.408 1.50 +DWP H20 C1 H21 109.408 1.50 +DWP C9 N8 C7 115.531 1.50 +DWP C9 N17 C18 118.351 2.03 +DWP C11 N10 C9 129.226 3.00 +DWP C11 N10 H22 116.008 3.00 +DWP C9 N10 H22 114.766 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -240,32 +295,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DWP sp3_sp3_64 C3 C4 C5 C6 180.000 10.0 3 -DWP sp3_sp3_1 C2 C3 C4 C5 60.000 10.0 3 -DWP const_sp2_sp2_7 N10 C11 C12 C13 180.000 5.0 2 -DWP const_11 N10 C11 C16 C15 180.000 10.0 2 -DWP sp2_sp2_1 C12 C11 N10 C9 180.000 5.0 2 -DWP sp2_sp3_6 N17 C18 C2 C1 60.000 10.0 6 -DWP const_26 C2 C18 N17 C9 180.000 10.0 2 -DWP const_30 N10 C9 N8 C7 180.000 10.0 2 -DWP const_28 N10 C9 N17 C18 180.000 10.0 2 -DWP sp2_sp2_5 N17 C9 N10 C11 180.000 5.0 2 -DWP sp3_sp3_34 C1 C2 C27 C24 60.000 10.0 3 -DWP sp3_sp3_16 C1 C2 C3 C20 60.000 10.0 3 -DWP sp3_sp3_37 H19 C1 C2 C27 180.000 10.0 3 -DWP sp2_sp3_7 C18 C6 C5 C4 0.000 10.0 6 -DWP const_21 N17 C18 C6 C7 0.000 10.0 2 -DWP const_37 C18 C6 C7 N8 0.000 10.0 2 -DWP const_31 C6 C7 N8 C9 0.000 10.0 2 -DWP const_33 C12 C13 C14 C15 0.000 10.0 2 -DWP const_sp2_sp2_1 C11 C12 C13 C14 0.000 5.0 2 -DWP const_17 C13 C14 C15 C16 0.000 10.0 2 -DWP const_13 C14 C15 C16 C11 0.000 10.0 2 -DWP sp2_sp3_17 O28 C23 C20 C22 -60.000 10.0 6 -DWP sp3_sp3_49 C22 C20 C3 C2 60.000 10.0 3 -DWP sp3_sp3_55 C23 C20 C22 H9 180.000 10.0 3 -DWP sp2_sp3_23 O28 C23 C24 C25 -60.000 10.0 6 -DWP sp3_sp3_22 C25 C24 C27 C2 -60.000 10.0 3 +DWP sp3_sp3_1 C3 C4 C5 C6 180.000 10.0 3 +DWP sp3_sp3_2 C2 C3 C4 C5 60.000 10.0 3 +DWP const_0 N10 C11 C12 C13 180.000 0.0 1 +DWP const_1 N10 C11 C16 C15 180.000 0.0 1 +DWP sp2_sp2_1 C12 C11 N10 C9 180.000 5.0 2 +DWP sp2_sp3_1 N17 C18 C2 C1 60.000 20.0 6 +DWP const_2 C2 C18 N17 C9 180.000 0.0 1 +DWP const_3 N10 C9 N8 C7 180.000 0.0 1 +DWP const_4 N10 C9 N17 C18 180.000 0.0 1 +DWP sp2_sp2_2 N17 C9 N10 C11 180.000 5.0 2 +DWP sp3_sp3_3 C1 C2 C27 C24 60.000 10.0 3 +DWP sp3_sp3_4 C1 C2 C3 C20 60.000 10.0 3 +DWP sp3_sp3_5 H19 C1 C2 C27 180.000 10.0 3 +DWP sp2_sp3_2 C18 C6 C5 C4 0.000 20.0 6 +DWP const_5 N17 C18 C6 C7 0.000 0.0 1 +DWP const_6 C18 C6 C7 N8 0.000 0.0 1 +DWP const_7 C6 C7 N8 C9 0.000 0.0 1 +DWP const_8 C12 C13 C14 C15 0.000 0.0 1 +DWP const_9 C11 C12 C13 C14 0.000 0.0 1 +DWP const_10 C13 C14 C15 C16 0.000 0.0 1 +DWP const_11 C14 C15 C16 C11 0.000 0.0 1 +DWP sp2_sp3_3 O28 C23 C20 C22 -60.000 20.0 6 +DWP sp3_sp3_6 C22 C20 C3 C2 60.000 10.0 3 +DWP sp3_sp3_7 C23 C20 C22 H9 180.000 10.0 3 +DWP sp2_sp3_4 O28 C23 C24 C25 -60.000 20.0 6 +DWP sp3_sp3_8 C25 C24 C27 C2 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -274,64 +330,97 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -DWP chir_1 C20 C23 C3 C22 positive -DWP chir_2 C24 C23 C25 C27 negative -DWP chir_3 C3 C2 C20 C4 positive -DWP chir_4 C2 C18 C3 C27 positive +DWP chir_1 C20 C23 C3 C22 positive +DWP chir_2 C24 C23 C25 C27 negative +DWP chir_3 C3 C2 C20 C4 positive +DWP chir_4 C2 C18 C3 C27 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DWP plan-1 C11 0.020 -DWP plan-1 C12 0.020 -DWP plan-1 C13 0.020 -DWP plan-1 C14 0.020 -DWP plan-1 C15 0.020 -DWP plan-1 C16 0.020 -DWP plan-1 H13 0.020 -DWP plan-1 H14 0.020 -DWP plan-1 H15 0.020 -DWP plan-1 H6 0.020 -DWP plan-1 H7 0.020 -DWP plan-1 N10 0.020 -DWP plan-2 C18 0.020 -DWP plan-2 C2 0.020 -DWP plan-2 C5 0.020 -DWP plan-2 C6 0.020 -DWP plan-2 C7 0.020 -DWP plan-2 C9 0.020 -DWP plan-2 H5 0.020 -DWP plan-2 N10 0.020 -DWP plan-2 N17 0.020 -DWP plan-2 N8 0.020 -DWP plan-3 C20 0.020 -DWP plan-3 C23 0.020 -DWP plan-3 C24 0.020 -DWP plan-3 O28 0.020 -DWP plan-4 C11 0.020 -DWP plan-4 C9 0.020 -DWP plan-4 H22 0.020 -DWP plan-4 N10 0.020 +DWP plan-1 C11 0.020 +DWP plan-1 C12 0.020 +DWP plan-1 C13 0.020 +DWP plan-1 C14 0.020 +DWP plan-1 C15 0.020 +DWP plan-1 C16 0.020 +DWP plan-1 H13 0.020 +DWP plan-1 H14 0.020 +DWP plan-1 H15 0.020 +DWP plan-1 H6 0.020 +DWP plan-1 H7 0.020 +DWP plan-1 N10 0.020 +DWP plan-2 C18 0.020 +DWP plan-2 C2 0.020 +DWP plan-2 C5 0.020 +DWP plan-2 C6 0.020 +DWP plan-2 C7 0.020 +DWP plan-2 C9 0.020 +DWP plan-2 H5 0.020 +DWP plan-2 N10 0.020 +DWP plan-2 N17 0.020 +DWP plan-2 N8 0.020 +DWP plan-3 C20 0.020 +DWP plan-3 C23 0.020 +DWP plan-3 C24 0.020 +DWP plan-3 O28 0.020 +DWP plan-4 C11 0.020 +DWP plan-4 C9 0.020 +DWP plan-4 H22 0.020 +DWP plan-4 N10 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DWP ring-1 C4 NO +DWP ring-1 C5 NO +DWP ring-1 C6 NO +DWP ring-1 C18 NO +DWP ring-1 C3 NO +DWP ring-1 C2 NO +DWP ring-2 C13 YES +DWP ring-2 C15 YES +DWP ring-2 C14 YES +DWP ring-2 C12 YES +DWP ring-2 C16 YES +DWP ring-2 C11 YES +DWP ring-3 C6 YES +DWP ring-3 C7 YES +DWP ring-3 C18 YES +DWP ring-3 C9 YES +DWP ring-3 N8 YES +DWP ring-3 N17 YES +DWP ring-4 C20 NO +DWP ring-4 C24 NO +DWP ring-4 C23 NO +DWP ring-4 C27 NO +DWP ring-4 C3 NO +DWP ring-4 C2 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -DWP SMILES ACDLabs 12.01 C2Cc1cnc(nc1C3(CC(C(C(C23)C)=O)C#N)C)Nc4ccccc4 -DWP InChI InChI 1.03 InChI=1S/C21H22N4O/c1-13-17-9-8-14-12-23-20(24-16-6-4-3-5-7-16)25-19(14)21(17,2)10-15(11-22)18(13)26/h3-7,12-13,15,17H,8-10H2,1-2H3,(H,23,24,25)/t13-,15+,17-,21-/m0/s1 -DWP InChIKey InChI 1.03 DXKZYIZYBKRROL-IRYHUZONSA-N -DWP SMILES_CANONICAL CACTVS 3.385 C[C@H]1[C@@H]2CCc3cnc(Nc4ccccc4)nc3[C@@]2(C)C[C@H](C#N)C1=O -DWP SMILES CACTVS 3.385 C[CH]1[CH]2CCc3cnc(Nc4ccccc4)nc3[C]2(C)C[CH](C#N)C1=O -DWP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C[C@H]1[C@@H]2CCc3cnc(nc3[C@]2(C[C@@H](C1=O)C#N)C)Nc4ccccc4 -DWP SMILES "OpenEye OEToolkits" 2.0.6 CC1C2CCc3cnc(nc3C2(CC(C1=O)C#N)C)Nc4ccccc4 +DWP SMILES ACDLabs 12.01 "C2Cc1cnc(nc1C3(CC(C(C(C23)C)=O)C#N)C)Nc4ccccc4" +DWP InChI InChI 1.03 "InChI=1S/C21H22N4O/c1-13-17-9-8-14-12-23-20(24-16-6-4-3-5-7-16)25-19(14)21(17,2)10-15(11-22)18(13)26/h3-7,12-13,15,17H,8-10H2,1-2H3,(H,23,24,25)/t13-,15+,17-,21-/m0/s1" +DWP InChIKey InChI 1.03 DXKZYIZYBKRROL-IRYHUZONSA-N +DWP SMILES_CANONICAL CACTVS 3.385 "C[C@H]1[C@@H]2CCc3cnc(Nc4ccccc4)nc3[C@@]2(C)C[C@H](C#N)C1=O" +DWP SMILES CACTVS 3.385 "C[CH]1[CH]2CCc3cnc(Nc4ccccc4)nc3[C]2(C)C[CH](C#N)C1=O" +DWP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1[C@@H]2CCc3cnc(nc3[C@]2(C[C@@H](C1=O)C#N)C)Nc4ccccc4" +DWP SMILES "OpenEye OEToolkits" 2.0.6 "CC1C2CCc3cnc(nc3C2(CC(C1=O)C#N)C)Nc4ccccc4" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DWP acedrg 243 "dictionary generator" -DWP acedrg_database 11 "data source" -DWP rdkit 2017.03.2 "Chemoinformatics tool" -DWP refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DWP acedrg 326 "dictionary generator" +DWP acedrg_database 12 "data source" +DWP rdkit 2023.03.3 "Chemoinformatics tool" +DWP servalcat 0.4.120 'optimization tool' diff --git a/d/DWS.cif b/d/DWS.cif index 00201993a..79c1707d9 100644 --- a/d/DWS.cif +++ b/d/DWS.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,147 +7,211 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DWS DWS "3-[(6aS,7S,9S,10aS)-9-cyano-7-methyl-8-oxo-2-(phenylamino)-6,6a,7,8,9,10-hexahydrobenzo[h]quinazolin-10a(5H)-yl]benzoic acid" NON-POLYMER 57 34 . -# +DWS DWS "3-[(6aS,7S,9S,10aS)-9-cyano-7-methyl-8-oxo-2-(phenylamino)-6,6a,7,8,9,10-hexahydrobenzo[h]quinazolin-10a(5H)-yl]benzoic acid" NON-POLYMER 57 34 . + data_comp_DWS -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DWS C4 C CR16 0 35.207 219.091 45.372 -DWS C5 C CR16 0 35.718 218.659 44.163 -DWS C6 C CR16 0 36.494 219.509 43.390 -DWS C7 C CR6 0 36.782 220.817 43.805 -DWS C8 C CT 0 37.642 221.792 42.969 -DWS C10 C CH2 0 39.255 222.736 44.745 -DWS C13 C CR16 0 36.752 225.517 43.680 -DWS C15 C CR6 0 35.203 224.508 42.311 -DWS C17 C CR66 0 36.983 223.170 42.999 -DWS C20 C CR16 0 32.453 226.042 40.474 -DWS C21 C CR16 0 31.431 226.981 40.517 -DWS C22 C CR16 0 30.960 227.448 41.727 -DWS C24 C CR16 0 32.529 226.034 42.872 -DWS C26 C CH2 0 37.772 221.377 41.462 -DWS C34 C CSP 0 39.905 221.017 40.282 -DWS C23 C CR16 0 31.510 226.976 42.901 -DWS C36 C CR16 0 36.250 221.231 45.035 -DWS C3 C CR6 0 35.473 220.379 45.814 -DWS C12 C CR66 0 37.495 224.268 43.735 -DWS C19 C CR6 0 33.014 225.562 41.654 -DWS C29 C CR6 0 39.591 219.719 42.279 -DWS C2 C C 0 34.924 220.860 47.124 -DWS C11 C CH2 0 38.770 224.162 44.539 -DWS C27 C CH1 0 38.870 220.368 41.110 -DWS C30 C CH1 0 39.869 220.582 43.498 -DWS C9 C CH1 0 39.119 221.940 43.443 -DWS C32 C CH3 0 41.376 220.728 43.727 -DWS N35 N NSP 0 40.748 221.516 39.682 -DWS N14 N NRD6 0 35.630 225.610 42.969 -DWS N16 N NRD6 0 35.833 223.310 42.311 -DWS N18 N NH1 0 34.054 224.604 41.588 -DWS O37 O OC -1 34.329 221.952 47.137 -DWS O33 O O 0 39.918 218.552 42.242 -DWS O1 O O 0 35.097 220.141 48.125 -DWS H1 H H 0 34.681 218.512 45.895 -DWS H2 H H 0 35.537 217.781 43.861 -DWS H3 H H 0 36.831 219.184 42.562 -DWS H4 H H 0 40.193 222.752 45.023 -DWS H5 H H 0 38.738 222.304 45.453 -DWS H6 H H 0 37.068 226.268 44.148 -DWS H7 H H 0 32.771 225.728 39.643 -DWS H8 H H 0 31.059 227.302 39.712 -DWS H9 H H 0 30.265 228.086 41.752 -DWS H10 H H 0 32.902 225.718 43.678 -DWS H11 H H 0 36.911 221.016 41.164 -DWS H12 H H 0 37.930 222.192 40.939 -DWS H13 H H 0 31.190 227.292 43.730 -DWS H14 H H 0 36.423 222.099 45.352 -DWS H15 H H 0 38.629 224.575 45.417 -DWS H16 H H 0 39.476 224.671 44.085 -DWS H17 H H 0 38.466 219.647 40.566 -DWS H18 H H 0 39.520 220.092 44.279 -DWS H19 H H 0 39.589 222.489 42.758 -DWS H20 H H 0 41.658 221.625 43.486 -DWS H21 H H 0 41.862 220.085 43.187 -DWS H22 H H 0 41.575 220.573 44.664 -DWS H23 H H 0 33.947 223.978 40.986 +DWS C4 C1 C CR16 0 -0.821 -4.330 -0.143 +DWS C5 C2 C CR16 0 0.380 -3.693 -0.349 +DWS C6 C3 C CR16 0 0.420 -2.337 -0.628 +DWS C7 C4 C CR6 0 -0.742 -1.560 -0.726 +DWS C8 C5 C CT 0 -0.639 -0.033 -1.045 +DWS C10 C6 C CH2 0 0.956 -0.010 -3.104 +DWS C13 C7 C CR16 0 2.801 1.297 0.022 +DWS C15 C8 C CR6 0 1.412 1.104 1.836 +DWS C17 C9 C CR66 0 0.551 0.518 -0.250 +DWS C20 C10 C CR16 0 1.132 1.778 5.521 +DWS C21 C11 C CR16 0 1.782 2.073 6.708 +DWS C22 C12 C CR16 0 3.152 2.121 6.759 +DWS C24 C13 C CR16 0 3.247 1.586 4.426 +DWS C26 C14 C CH2 0 -1.880 0.840 -0.597 +DWS C34 C15 C CSP 0 -3.369 2.323 -1.949 +DWS C23 C16 C CR16 0 3.882 1.879 5.621 +DWS C36 C17 C CR16 0 -1.942 -2.250 -0.506 +DWS C3 C18 C CR6 0 -2.006 -3.615 -0.218 +DWS C12 C19 C CR66 0 1.807 0.828 -0.828 +DWS C19 C20 C CR6 0 1.857 1.548 4.354 +DWS C29 C21 C CR6 0 -2.967 0.043 -2.796 +DWS C2 C22 C C 0 -3.339 -4.298 0.007 +DWS C11 C23 C CH2 0 2.065 0.675 -2.313 +DWS C27 C24 C CH1 0 -3.092 0.935 -1.543 +DWS C30 C25 C CH1 0 -1.621 -0.012 -3.505 +DWS C9 C26 C CH1 0 -0.432 0.386 -2.568 +DWS C32 C27 C CH3 0 -1.778 0.772 -4.814 +DWS N35 N1 N NSP 0 -3.584 3.396 -2.264 +DWS N14 N2 N N20 0 2.619 1.450 1.340 +DWS N16 N3 N N20 0 0.396 0.650 1.079 +DWS N18 N4 N NH1 0 1.134 1.239 3.168 +DWS O37 O1 O OC -1 -3.361 -5.530 0.264 +DWS O33 O2 O O 0 -3.915 -0.614 -3.178 +DWS O1 O3 O O 0 -4.399 -3.622 -0.067 +DWS H1 H1 H H 0 -0.832 -5.252 0.049 +DWS H2 H2 H H 0 1.187 -4.184 -0.298 +DWS H3 H3 H H 0 1.269 -1.935 -0.773 +DWS H4 H4 H H 0 1.033 0.250 -4.048 +DWS H5 H5 H H 0 1.063 -0.981 -3.051 +DWS H6 H6 H H 0 3.635 1.519 -0.346 +DWS H7 H7 H H 0 0.190 1.754 5.500 +DWS H8 H8 H H 0 1.277 2.238 7.487 +DWS H9 H9 H H 0 3.591 2.319 7.571 +DWS H10 H10 H H 0 3.760 1.423 3.657 +DWS H11 H11 H H 0 -2.198 0.492 0.263 +DWS H12 H12 H H 0 -1.560 1.754 -0.428 +DWS H13 H13 H H 0 4.824 1.911 5.652 +DWS H14 H14 H H 0 -2.750 -1.779 -0.553 +DWS H15 H15 H H 0 2.895 0.164 -2.439 +DWS H16 H16 H H 0 2.217 1.565 -2.700 +DWS H17 H17 H H 0 -3.888 0.652 -1.042 +DWS H18 H18 H H 0 -1.478 -0.950 -3.766 +DWS H19 H19 H H 0 -0.390 1.380 -2.567 +DWS H20 H20 H H 0 -0.957 0.718 -5.331 +DWS H21 H21 H H 0 -1.971 1.703 -4.613 +DWS H22 H22 H H 0 -2.509 0.396 -5.333 +DWS H23 H23 H H 0 0.281 1.086 3.318 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DWS C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +DWS C5 C[6a](C[6a]C[6a]H)2(H){1|C<4>,2|C<3>} +DWS C6 C[6a](C[6a]C[6,6]C[6a])(C[6a]C[6a]H)(H){2|C<3>,2|C<4>,2|H<1>} +DWS C7 C[6a](C[6,6]C[6,6a]C[6,6]C[6])(C[6a]C[6a]H)2{1|N<2>,3|C<3>,3|C<4>,4|H<1>} +DWS C8 C[6,6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6]2H)(C[6a]C[6a]2)(C[6]C[6]HH){1|C<2>,2|C<4>,5|C<3>,6|H<1>} +DWS C10 C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(H)2{1|H<1>,2|C<4>,4|C<3>} +DWS C13 C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a])(H){1|N<2>,1|N<3>,2|C<4>,2|H<1>} +DWS C15 C[6a](N[6a]C[6,6a])(N[6a]C[6a])(NC[6a]H){1|C<3>,1|C<4>,1|H<1>} +DWS C17 C[6,6a](C[6,6]C[6,6]C[6a]C[6])(C[6,6a]C[6a]C[6])(N[6a]C[6a]){1|N<2>,1|N<3>,2|C<3>,3|C<4>,6|H<1>} +DWS C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +DWS C21 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +DWS C22 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +DWS C24 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +DWS C26 C[6](C[6,6]C[6,6a]C[6,6]C[6a])(C[6]C[6]CH)(H)2{1|H<1>,1|N<2>,1|O<1>,2|C<4>,3|C<3>} +DWS C34 C(C[6]C[6]2H)(N) +DWS C23 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +DWS C36 C[6a](C[6a]C[6,6]C[6a])(C[6a]C[6a]C)(H){2|C<3>,2|C<4>,2|H<1>} +DWS C3 C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|C<4>,1|H<1>} +DWS C12 C[6,6a](C[6,6a]C[6,6]N[6a])(C[6a]N[6a]H)(C[6]C[6]HH){2|C<3>,2|C<4>,2|H<1>} +DWS C19 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,2|H<1>} +DWS C29 C[6](C[6]C[6,6]CH)(C[6]C[6]CH)(O){2|C<4>,3|H<1>} +DWS C2 C(C[6a]C[6a]2)(O)2 +DWS C11 C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(H)2{2|C<4>,2|H<1>,2|N<2>} +DWS C27 C[6](C[6]C[6,6]HH)(C[6]C[6]O)(CN)(H){1|H<1>,2|C<3>,2|C<4>} +DWS C30 C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(CH3)(H){1|C<2>,2|C<3>,2|C<4>,3|H<1>} +DWS C9 C[6,6](C[6,6]C[6,6a]C[6a]C[6])(C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<4>,1|N<2>,1|O<1>,3|C<3>,4|H<1>} +DWS C32 C(C[6]C[6,6]C[6]H)(H)3 +DWS N35 N(CC[6]) +DWS N14 N[6a](C[6a]C[6,6a]H)(C[6a]N[6a]N){1|C<3>,1|C<4>} +DWS N16 N[6a](C[6,6a]C[6,6a]C[6,6])(C[6a]N[6a]N){2|C<3>,3|C<4>} +DWS N18 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +DWS O37 O(CC[6a]O) +DWS O33 O(C[6]C[6]2) +DWS O1 O(CC[6a]O) +DWS H1 H(C[6a]C[6a]2) +DWS H2 H(C[6a]C[6a]2) +DWS H3 H(C[6a]C[6a]2) +DWS H4 H(C[6]C[6,6]C[6]H) +DWS H5 H(C[6]C[6,6]C[6]H) +DWS H6 H(C[6a]C[6,6a]N[6a]) +DWS H7 H(C[6a]C[6a]2) +DWS H8 H(C[6a]C[6a]2) +DWS H9 H(C[6a]C[6a]2) +DWS H10 H(C[6a]C[6a]2) +DWS H11 H(C[6]C[6,6]C[6]H) +DWS H12 H(C[6]C[6,6]C[6]H) +DWS H13 H(C[6a]C[6a]2) +DWS H14 H(C[6a]C[6a]2) +DWS H15 H(C[6]C[6,6a]C[6]H) +DWS H16 H(C[6]C[6,6a]C[6]H) +DWS H17 H(C[6]C[6]2C) +DWS H18 H(C[6]C[6,6]C[6]C) +DWS H19 H(C[6,6]C[6,6]C[6]2) +DWS H20 H(CC[6]HH) +DWS H21 H(CC[6]HH) +DWS H22 H(CC[6]HH) +DWS H23 H(NC[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DWS C34 N35 TRIPLE n 1.149 0.0200 1.149 0.0200 -DWS C34 C27 SINGLE n 1.474 0.0100 1.474 0.0100 -DWS C20 C21 DOUBLE y 1.385 0.0100 1.385 0.0100 -DWS C21 C22 SINGLE y 1.376 0.0124 1.376 0.0124 -DWS C20 C19 SINGLE y 1.388 0.0100 1.388 0.0100 -DWS C26 C27 SINGLE n 1.523 0.0100 1.523 0.0100 -DWS C29 C27 SINGLE n 1.516 0.0100 1.516 0.0100 -DWS C22 C23 DOUBLE y 1.376 0.0112 1.376 0.0112 -DWS C8 C26 SINGLE n 1.549 0.0137 1.549 0.0137 -DWS C19 N18 SINGLE n 1.413 0.0102 1.413 0.0102 -DWS C24 C19 DOUBLE y 1.388 0.0100 1.388 0.0100 -DWS C15 N18 SINGLE n 1.353 0.0130 1.353 0.0130 -DWS C29 O33 DOUBLE n 1.212 0.0100 1.212 0.0100 -DWS C29 C30 SINGLE n 1.515 0.0100 1.515 0.0100 -DWS C15 N16 DOUBLE y 1.343 0.0120 1.343 0.0120 -DWS C17 N16 SINGLE y 1.335 0.0143 1.335 0.0143 -DWS C15 N14 SINGLE y 1.343 0.0119 1.343 0.0119 -DWS C24 C23 SINGLE y 1.385 0.0100 1.385 0.0100 -DWS C5 C6 SINGLE y 1.385 0.0100 1.385 0.0100 -DWS C6 C7 DOUBLE y 1.392 0.0100 1.392 0.0100 -DWS C8 C17 SINGLE n 1.519 0.0100 1.519 0.0100 -DWS C7 C8 SINGLE n 1.522 0.0118 1.522 0.0118 -DWS C8 C9 SINGLE n 1.535 0.0152 1.535 0.0152 -DWS C17 C12 DOUBLE y 1.410 0.0133 1.410 0.0133 -DWS C13 N14 DOUBLE y 1.328 0.0100 1.328 0.0100 -DWS C4 C5 DOUBLE y 1.382 0.0100 1.382 0.0100 -DWS C7 C36 SINGLE y 1.391 0.0100 1.391 0.0100 -DWS C30 C9 SINGLE n 1.547 0.0100 1.547 0.0100 -DWS C30 C32 SINGLE n 1.528 0.0100 1.528 0.0100 -DWS C10 C9 SINGLE n 1.527 0.0100 1.527 0.0100 -DWS C13 C12 SINGLE y 1.454 0.0100 1.454 0.0100 -DWS C12 C11 SINGLE n 1.510 0.0100 1.510 0.0100 -DWS C4 C3 SINGLE y 1.386 0.0100 1.386 0.0100 -DWS C36 C3 DOUBLE y 1.387 0.0100 1.387 0.0100 -DWS C10 C11 SINGLE n 1.519 0.0101 1.519 0.0101 -DWS C3 C2 SINGLE n 1.498 0.0200 1.498 0.0200 -DWS C2 O1 DOUBLE n 1.244 0.0200 1.244 0.0200 -DWS C2 O37 SINGLE n 1.244 0.0200 1.244 0.0200 -DWS C4 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -DWS C5 H2 SINGLE n 1.082 0.0130 0.945 0.0184 -DWS C6 H3 SINGLE n 1.082 0.0130 0.956 0.0170 -DWS C10 H4 SINGLE n 1.089 0.0100 0.979 0.0114 -DWS C10 H5 SINGLE n 1.089 0.0100 0.979 0.0114 -DWS C13 H6 SINGLE n 1.082 0.0130 0.939 0.0199 -DWS C20 H7 SINGLE n 1.082 0.0130 0.943 0.0178 -DWS C21 H8 SINGLE n 1.082 0.0130 0.943 0.0172 -DWS C22 H9 SINGLE n 1.082 0.0130 0.944 0.0161 -DWS C24 H10 SINGLE n 1.082 0.0130 0.943 0.0178 -DWS C26 H11 SINGLE n 1.089 0.0100 0.980 0.0154 -DWS C26 H12 SINGLE n 1.089 0.0100 0.980 0.0154 -DWS C23 H13 SINGLE n 1.082 0.0130 0.943 0.0172 -DWS C36 H14 SINGLE n 1.082 0.0130 0.942 0.0177 -DWS C11 H15 SINGLE n 1.089 0.0100 0.981 0.0200 -DWS C11 H16 SINGLE n 1.089 0.0100 0.981 0.0200 -DWS C27 H17 SINGLE n 1.089 0.0100 0.990 0.0100 -DWS C30 H18 SINGLE n 1.089 0.0100 0.986 0.0129 -DWS C9 H19 SINGLE n 1.089 0.0100 0.994 0.0200 -DWS C32 H20 SINGLE n 1.089 0.0100 0.970 0.0158 -DWS C32 H21 SINGLE n 1.089 0.0100 0.970 0.0158 -DWS C32 H22 SINGLE n 1.089 0.0100 0.970 0.0158 -DWS N18 H23 SINGLE n 1.016 0.0100 0.874 0.0200 +DWS C34 N35 TRIPLE n 1.139 0.0100 1.139 0.0100 +DWS C34 C27 SINGLE n 1.470 0.0100 1.470 0.0100 +DWS C20 C21 DOUBLE y 1.385 0.0100 1.385 0.0100 +DWS C21 C22 SINGLE y 1.376 0.0151 1.376 0.0151 +DWS C20 C19 SINGLE y 1.388 0.0110 1.388 0.0110 +DWS C26 C27 SINGLE n 1.522 0.0128 1.522 0.0128 +DWS C29 C27 SINGLE n 1.516 0.0187 1.516 0.0187 +DWS C22 C23 DOUBLE y 1.376 0.0128 1.376 0.0128 +DWS C8 C26 SINGLE n 1.550 0.0124 1.550 0.0124 +DWS C19 N18 SINGLE n 1.414 0.0100 1.414 0.0100 +DWS C24 C19 DOUBLE y 1.388 0.0110 1.388 0.0110 +DWS C15 N18 SINGLE n 1.357 0.0123 1.357 0.0123 +DWS C29 O33 DOUBLE n 1.213 0.0100 1.213 0.0100 +DWS C29 C30 SINGLE n 1.514 0.0100 1.514 0.0100 +DWS C15 N16 DOUBLE y 1.341 0.0128 1.341 0.0128 +DWS C17 N16 SINGLE y 1.342 0.0100 1.342 0.0100 +DWS C15 N14 SINGLE y 1.347 0.0117 1.347 0.0117 +DWS C24 C23 SINGLE y 1.385 0.0100 1.385 0.0100 +DWS C5 C6 SINGLE y 1.387 0.0100 1.387 0.0100 +DWS C6 C7 DOUBLE y 1.392 0.0100 1.392 0.0100 +DWS C8 C17 SINGLE n 1.520 0.0100 1.520 0.0100 +DWS C7 C8 SINGLE n 1.535 0.0100 1.535 0.0100 +DWS C8 C9 SINGLE n 1.564 0.0119 1.564 0.0119 +DWS C17 C12 DOUBLE y 1.412 0.0154 1.412 0.0154 +DWS C13 N14 DOUBLE y 1.338 0.0135 1.338 0.0135 +DWS C4 C5 DOUBLE y 1.381 0.0118 1.381 0.0118 +DWS C7 C36 SINGLE y 1.391 0.0100 1.391 0.0100 +DWS C30 C9 SINGLE n 1.549 0.0100 1.549 0.0100 +DWS C30 C32 SINGLE n 1.528 0.0100 1.528 0.0100 +DWS C10 C9 SINGLE n 1.528 0.0100 1.528 0.0100 +DWS C13 C12 SINGLE y 1.391 0.0100 1.391 0.0100 +DWS C12 C11 SINGLE n 1.511 0.0100 1.511 0.0100 +DWS C4 C3 SINGLE y 1.387 0.0100 1.387 0.0100 +DWS C36 C3 DOUBLE y 1.391 0.0104 1.391 0.0104 +DWS C10 C11 SINGLE n 1.519 0.0103 1.519 0.0103 +DWS C3 C2 SINGLE n 1.506 0.0100 1.506 0.0100 +DWS C2 O1 DOUBLE n 1.255 0.0175 1.255 0.0175 +DWS C2 O37 SINGLE n 1.255 0.0175 1.255 0.0175 +DWS C4 H1 SINGLE n 1.085 0.0150 0.942 0.0169 +DWS C5 H2 SINGLE n 1.085 0.0150 0.945 0.0197 +DWS C6 H3 SINGLE n 1.085 0.0150 0.956 0.0200 +DWS C10 H4 SINGLE n 1.092 0.0100 0.982 0.0200 +DWS C10 H5 SINGLE n 1.092 0.0100 0.982 0.0200 +DWS C13 H6 SINGLE n 1.085 0.0150 0.938 0.0104 +DWS C20 H7 SINGLE n 1.085 0.0150 0.942 0.0189 +DWS C21 H8 SINGLE n 1.085 0.0150 0.943 0.0182 +DWS C22 H9 SINGLE n 1.085 0.0150 0.944 0.0170 +DWS C24 H10 SINGLE n 1.085 0.0150 0.942 0.0189 +DWS C26 H11 SINGLE n 1.092 0.0100 0.981 0.0162 +DWS C26 H12 SINGLE n 1.092 0.0100 0.981 0.0162 +DWS C23 H13 SINGLE n 1.085 0.0150 0.943 0.0182 +DWS C36 H14 SINGLE n 1.085 0.0150 0.942 0.0153 +DWS C11 H15 SINGLE n 1.092 0.0100 0.983 0.0200 +DWS C11 H16 SINGLE n 1.092 0.0100 0.983 0.0200 +DWS C27 H17 SINGLE n 1.092 0.0100 0.982 0.0140 +DWS C30 H18 SINGLE n 1.092 0.0100 0.983 0.0167 +DWS C9 H19 SINGLE n 1.092 0.0100 0.988 0.0180 +DWS C32 H20 SINGLE n 1.092 0.0100 0.972 0.0143 +DWS C32 H21 SINGLE n 1.092 0.0100 0.972 0.0143 +DWS C32 H22 SINGLE n 1.092 0.0100 0.972 0.0143 +DWS N18 H23 SINGLE n 1.013 0.0120 0.876 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -156,114 +219,115 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DWS C5 C4 C3 120.363 1.50 -DWS C5 C4 H1 119.768 1.50 -DWS C3 C4 H1 119.869 1.50 -DWS C6 C5 C4 120.360 1.50 -DWS C6 C5 H2 119.748 1.50 -DWS C4 C5 H2 119.891 1.50 -DWS C5 C6 C7 121.005 1.50 -DWS C5 C6 H3 119.518 1.50 -DWS C7 C6 H3 119.478 1.50 -DWS C6 C7 C8 120.603 1.95 -DWS C6 C7 C36 118.794 1.50 -DWS C8 C7 C36 120.603 1.95 -DWS C26 C8 C17 111.854 2.41 -DWS C26 C8 C7 110.290 1.95 -DWS C26 C8 C9 110.815 2.54 -DWS C17 C8 C7 111.775 2.57 -DWS C17 C8 C9 109.704 1.95 -DWS C7 C8 C9 113.746 1.91 -DWS C9 C10 C11 109.779 1.50 -DWS C9 C10 H4 109.132 1.50 -DWS C9 C10 H5 109.132 1.50 -DWS C11 C10 H4 109.584 1.50 -DWS C11 C10 H5 109.584 1.50 -DWS H4 C10 H5 108.140 1.50 -DWS N14 C13 C12 120.798 1.50 -DWS N14 C13 H6 119.544 1.50 -DWS C12 C13 H6 119.658 1.50 -DWS N18 C15 N16 117.476 2.85 -DWS N18 C15 N14 117.792 2.95 -DWS N16 C15 N14 124.732 1.50 -DWS N16 C17 C8 116.333 1.50 -DWS N16 C17 C12 120.719 1.50 -DWS C8 C17 C12 122.948 1.85 -DWS C21 C20 C19 120.035 1.50 -DWS C21 C20 H7 120.108 1.50 -DWS C19 C20 H7 119.858 1.50 -DWS C20 C21 C22 120.556 1.50 -DWS C20 C21 H8 119.581 1.50 -DWS C22 C21 H8 119.863 1.50 -DWS C21 C22 C23 119.948 1.50 -DWS C21 C22 H9 120.026 1.50 -DWS C23 C22 H9 120.026 1.50 -DWS C19 C24 C23 120.035 1.50 -DWS C19 C24 H10 119.858 1.50 -DWS C23 C24 H10 120.108 1.50 -DWS C27 C26 C8 112.392 2.23 -DWS C27 C26 H11 109.014 1.50 -DWS C27 C26 H12 109.014 1.50 -DWS C8 C26 H11 108.646 1.50 -DWS C8 C26 H12 108.646 1.50 -DWS H11 C26 H12 107.853 1.50 -DWS N35 C34 C27 177.116 1.87 -DWS C22 C23 C24 120.556 1.50 -DWS C22 C23 H13 119.863 1.50 -DWS C24 C23 H13 119.581 1.50 -DWS C7 C36 C3 120.139 1.53 -DWS C7 C36 H14 119.895 1.50 -DWS C3 C36 H14 119.966 1.50 -DWS C4 C3 C36 119.339 1.50 -DWS C4 C3 C2 120.616 1.50 -DWS C36 C3 C2 120.045 1.50 -DWS C17 C12 C13 118.766 1.50 -DWS C17 C12 C11 120.243 1.98 -DWS C13 C12 C11 120.991 2.12 -DWS C20 C19 N18 120.565 3.00 -DWS C20 C19 C24 118.870 1.50 -DWS N18 C19 C24 120.565 3.00 -DWS C27 C29 O33 121.900 1.50 -DWS C27 C29 C30 116.042 1.99 -DWS O33 C29 C30 122.058 1.50 -DWS C3 C2 O1 117.791 1.50 -DWS C3 C2 O37 117.791 1.50 -DWS O1 C2 O37 124.418 1.50 -DWS C12 C11 C10 113.518 1.50 -DWS C12 C11 H15 109.223 1.50 -DWS C12 C11 H16 109.223 1.50 -DWS C10 C11 H15 108.879 1.50 -DWS C10 C11 H16 108.879 1.50 -DWS H15 C11 H16 107.700 1.74 -DWS C34 C27 C26 109.549 1.94 -DWS C34 C27 C29 108.942 2.57 -DWS C34 C27 H17 107.865 1.50 -DWS C26 C27 C29 112.021 2.38 -DWS C26 C27 H17 108.853 1.50 -DWS C29 C27 H17 108.296 1.50 -DWS C29 C30 C9 110.759 2.45 -DWS C29 C30 C32 111.305 1.67 -DWS C29 C30 H18 107.350 1.50 -DWS C9 C30 C32 113.330 1.88 -DWS C9 C30 H18 107.407 1.50 -DWS C32 C30 H18 106.795 1.50 -DWS C8 C9 C30 110.815 2.54 -DWS C8 C9 C10 110.815 2.54 -DWS C8 C9 H19 108.380 1.95 -DWS C30 C9 C10 112.095 1.50 -DWS C30 C9 H19 107.185 1.50 -DWS C10 C9 H19 106.468 1.50 -DWS C30 C32 H20 109.479 1.50 -DWS C30 C32 H21 109.479 1.50 -DWS C30 C32 H22 109.479 1.50 -DWS H20 C32 H21 109.350 1.50 -DWS H20 C32 H22 109.350 1.50 -DWS H21 C32 H22 109.350 1.50 -DWS C15 N14 C13 116.744 1.50 -DWS C15 N16 C17 118.241 1.50 -DWS C19 N18 C15 129.051 2.10 -DWS C19 N18 H23 115.917 1.50 -DWS C15 N18 H23 115.032 1.60 +DWS C5 C4 C3 120.300 1.50 +DWS C5 C4 H1 119.780 1.50 +DWS C3 C4 H1 119.919 1.50 +DWS C6 C5 C4 120.346 1.50 +DWS C6 C5 H2 119.755 1.50 +DWS C4 C5 H2 119.890 1.50 +DWS C5 C6 C7 121.050 1.50 +DWS C5 C6 H3 119.472 1.50 +DWS C7 C6 H3 119.478 1.50 +DWS C6 C7 C8 120.628 3.00 +DWS C6 C7 C36 118.745 1.50 +DWS C8 C7 C36 120.628 3.00 +DWS C26 C8 C17 112.210 3.00 +DWS C26 C8 C7 110.306 3.00 +DWS C26 C8 C9 110.849 3.00 +DWS C17 C8 C7 112.186 3.00 +DWS C17 C8 C9 109.893 3.00 +DWS C7 C8 C9 112.951 3.00 +DWS C9 C10 C11 109.787 1.59 +DWS C9 C10 H4 109.225 1.50 +DWS C9 C10 H5 109.225 1.50 +DWS C11 C10 H4 109.567 1.50 +DWS C11 C10 H5 109.567 1.50 +DWS H4 C10 H5 108.169 1.50 +DWS N14 C13 C12 122.650 1.50 +DWS N14 C13 H6 118.834 1.50 +DWS C12 C13 H6 118.516 1.50 +DWS N18 C15 N16 118.055 3.00 +DWS N18 C15 N14 118.163 3.00 +DWS N16 C15 N14 123.782 1.59 +DWS N16 C17 C8 116.304 1.78 +DWS N16 C17 C12 120.806 1.50 +DWS C8 C17 C12 122.889 3.00 +DWS C21 C20 C19 119.989 1.50 +DWS C21 C20 H7 120.128 1.50 +DWS C19 C20 H7 119.883 1.50 +DWS C20 C21 C22 120.570 1.50 +DWS C20 C21 H8 119.564 1.50 +DWS C22 C21 H8 119.867 1.50 +DWS C21 C22 C23 119.967 1.50 +DWS C21 C22 H9 120.017 1.50 +DWS C23 C22 H9 120.017 1.50 +DWS C19 C24 C23 119.989 1.50 +DWS C19 C24 H10 119.883 1.50 +DWS C23 C24 H10 120.128 1.50 +DWS C27 C26 C8 112.350 3.00 +DWS C27 C26 H11 109.134 1.50 +DWS C27 C26 H12 109.134 1.50 +DWS C8 C26 H11 108.588 1.50 +DWS C8 C26 H12 108.588 1.50 +DWS H11 C26 H12 107.838 1.50 +DWS N35 C34 C27 180.000 3.00 +DWS C22 C23 C24 120.570 1.50 +DWS C22 C23 H13 119.867 1.50 +DWS C24 C23 H13 119.564 1.50 +DWS C7 C36 C3 120.333 3.00 +DWS C7 C36 H14 119.784 1.50 +DWS C3 C36 H14 119.883 1.50 +DWS C4 C3 C36 119.234 1.50 +DWS C4 C3 C2 120.742 1.50 +DWS C36 C3 C2 120.024 3.00 +DWS C17 C12 C13 118.880 2.55 +DWS C17 C12 C11 119.942 2.07 +DWS C13 C12 C11 121.178 2.59 +DWS C20 C19 N18 120.542 3.00 +DWS C20 C19 C24 118.916 1.50 +DWS N18 C19 C24 120.542 3.00 +DWS C27 C29 O33 121.706 1.67 +DWS C27 C29 C30 116.145 1.50 +DWS O33 C29 C30 122.149 1.50 +DWS C3 C2 O1 117.818 1.93 +DWS C3 C2 O37 117.818 1.93 +DWS O1 C2 O37 124.364 2.43 +DWS C12 C11 C10 113.537 1.50 +DWS C12 C11 H15 109.215 1.50 +DWS C12 C11 H16 109.215 1.50 +DWS C10 C11 H15 108.864 1.50 +DWS C10 C11 H16 108.864 1.50 +DWS H15 C11 H16 107.709 2.13 +DWS C34 C27 C26 111.350 1.50 +DWS C34 C27 C29 109.351 3.00 +DWS C34 C27 H17 105.908 3.00 +DWS C26 C27 C29 109.542 3.00 +DWS C26 C27 H17 108.722 3.00 +DWS C29 C27 H17 108.474 1.50 +DWS C29 C30 C9 110.843 3.00 +DWS C29 C30 C32 111.401 2.80 +DWS C29 C30 H18 107.389 1.50 +DWS C9 C30 C32 113.566 3.00 +DWS C9 C30 H18 107.198 1.50 +DWS C32 C30 H18 106.681 1.60 +DWS C8 C9 C30 110.849 3.00 +DWS C8 C9 C10 110.856 1.50 +DWS C8 C9 H19 105.224 1.50 +DWS C30 C9 C10 111.814 1.50 +DWS C30 C9 H19 107.274 1.50 +DWS C10 C9 H19 106.389 2.85 +DWS C30 C32 H20 109.480 1.50 +DWS C30 C32 H21 109.480 1.50 +DWS C30 C32 H22 109.480 1.50 +DWS H20 C32 H21 109.405 1.50 +DWS H20 C32 H22 109.405 1.50 +DWS H21 C32 H22 109.405 1.50 +DWS C15 N14 C13 115.531 1.50 +DWS C15 N16 C17 118.351 2.03 +DWS C19 N18 C15 129.226 3.00 +DWS C19 N18 H23 116.008 3.00 +DWS C15 N18 H23 114.766 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -274,39 +338,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DWS const_33 C3 C4 C5 C6 0.000 10.0 2 -DWS const_63 C2 C3 C4 C5 180.000 10.0 2 -DWS const_17 C20 C21 C22 C23 0.000 10.0 2 -DWS const_21 C21 C22 C23 C24 0.000 10.0 2 -DWS const_25 C22 C23 C24 C19 0.000 10.0 2 -DWS const_31 N18 C19 C24 C23 180.000 10.0 2 -DWS sp3_sp3_29 C8 C26 C27 C34 60.000 10.0 3 -DWS const_51 C2 C3 C36 C7 180.000 10.0 2 -DWS sp2_sp2_9 O1 C2 C3 C4 180.000 5.0 2 -DWS sp2_sp3_7 C17 C12 C11 C10 0.000 10.0 6 -DWS sp2_sp2_1 C20 C19 N18 C15 180.000 5.0 2 -DWS const_37 C4 C5 C6 C7 0.000 10.0 2 -DWS sp2_sp3_17 O33 C29 C27 C34 -60.000 10.0 6 -DWS sp2_sp3_23 O33 C29 C30 C32 -60.000 10.0 6 -DWS sp3_sp3_40 C32 C30 C9 C8 -60.000 10.0 3 -DWS sp3_sp3_55 C29 C30 C32 H20 180.000 10.0 3 -DWS const_42 C5 C6 C7 C8 180.000 10.0 2 -DWS const_45 C3 C36 C7 C6 0.000 10.0 2 -DWS sp2_sp3_25 C6 C7 C8 C26 150.000 10.0 6 -DWS sp3_sp3_20 C27 C26 C8 C17 180.000 10.0 3 -DWS sp3_sp3_46 C26 C8 C9 C30 180.000 10.0 3 -DWS sp2_sp3_5 N16 C17 C8 C26 -60.000 10.0 6 -DWS sp3_sp3_1 C9 C10 C11 C12 -60.000 10.0 3 -DWS sp3_sp3_10 C11 C10 C9 C8 60.000 10.0 3 -DWS const_57 C17 C12 C13 N14 0.000 10.0 2 -DWS const_sp2_sp2_5 C12 C13 N14 C15 0.000 5.0 2 -DWS const_sp2_sp2_8 N18 C15 N14 C13 180.000 5.0 2 -DWS const_10 N18 C15 N16 C17 180.000 10.0 2 -DWS sp2_sp2_5 N16 C15 N18 C19 180.000 5.0 2 -DWS const_sp2_sp2_1 C13 C12 C17 N16 0.000 5.0 2 -DWS const_12 C8 C17 N16 C15 180.000 10.0 2 -DWS const_13 C19 C20 C21 C22 0.000 10.0 2 -DWS const_55 N18 C19 C20 C21 180.000 10.0 2 +DWS const_0 C3 C4 C5 C6 0.000 0.0 1 +DWS const_1 C2 C3 C4 C5 180.000 0.0 1 +DWS const_2 C20 C21 C22 C23 0.000 0.0 1 +DWS const_3 C21 C22 C23 C24 0.000 0.0 1 +DWS const_4 C22 C23 C24 C19 0.000 0.0 1 +DWS const_5 N18 C19 C24 C23 180.000 0.0 1 +DWS sp3_sp3_1 C8 C26 C27 C34 60.000 10.0 3 +DWS const_6 C2 C3 C36 C7 180.000 0.0 1 +DWS sp2_sp2_1 O1 C2 C3 C4 180.000 5.0 2 +DWS sp2_sp3_1 C17 C12 C11 C10 0.000 20.0 6 +DWS sp2_sp2_2 C20 C19 N18 C15 180.000 5.0 2 +DWS const_7 C4 C5 C6 C7 0.000 0.0 1 +DWS sp2_sp3_2 O33 C29 C27 C34 -60.000 20.0 6 +DWS sp2_sp3_3 O33 C29 C30 C32 -60.000 20.0 6 +DWS sp3_sp3_2 C32 C30 C9 C8 -60.000 10.0 3 +DWS sp3_sp3_3 C29 C30 C32 H20 180.000 10.0 3 +DWS const_8 C5 C6 C7 C8 180.000 0.0 1 +DWS const_9 C3 C36 C7 C6 0.000 0.0 1 +DWS sp2_sp3_4 C6 C7 C8 C26 150.000 20.0 6 +DWS sp3_sp3_4 C27 C26 C8 C17 180.000 10.0 3 +DWS sp3_sp3_5 C26 C8 C9 C30 180.000 10.0 3 +DWS sp2_sp3_5 N16 C17 C8 C26 -60.000 20.0 6 +DWS sp3_sp3_6 C9 C10 C11 C12 -60.000 10.0 3 +DWS sp3_sp3_7 C11 C10 C9 C8 60.000 10.0 3 +DWS const_10 C17 C12 C13 N14 0.000 0.0 1 +DWS const_11 C12 C13 N14 C15 0.000 0.0 1 +DWS const_12 N18 C15 N14 C13 180.000 0.0 1 +DWS const_13 N18 C15 N16 C17 180.000 0.0 1 +DWS sp2_sp2_3 N16 C15 N18 C19 180.000 5.0 2 +DWS const_14 C13 C12 C17 N16 0.000 0.0 1 +DWS const_15 C8 C17 N16 C15 180.000 0.0 1 +DWS const_16 C19 C20 C21 C22 0.000 0.0 1 +DWS const_17 N18 C19 C20 C21 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -315,80 +380,119 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -DWS chir_1 C8 C17 C7 C9 positive -DWS chir_2 C27 C29 C34 C26 positive -DWS chir_3 C30 C29 C9 C32 positive -DWS chir_4 C9 C8 C30 C10 positive +DWS chir_1 C8 C17 C7 C9 positive +DWS chir_2 C27 C29 C34 C26 positive +DWS chir_3 C30 C29 C9 C32 positive +DWS chir_4 C9 C8 C30 C10 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DWS plan-1 C2 0.020 -DWS plan-1 C3 0.020 -DWS plan-1 C36 0.020 -DWS plan-1 C4 0.020 -DWS plan-1 C5 0.020 -DWS plan-1 C6 0.020 -DWS plan-1 C7 0.020 -DWS plan-1 C8 0.020 -DWS plan-1 H1 0.020 -DWS plan-1 H14 0.020 -DWS plan-1 H2 0.020 -DWS plan-1 H3 0.020 -DWS plan-2 C19 0.020 -DWS plan-2 C20 0.020 -DWS plan-2 C21 0.020 -DWS plan-2 C22 0.020 -DWS plan-2 C23 0.020 -DWS plan-2 C24 0.020 -DWS plan-2 H10 0.020 -DWS plan-2 H13 0.020 -DWS plan-2 H7 0.020 -DWS plan-2 H8 0.020 -DWS plan-2 H9 0.020 -DWS plan-2 N18 0.020 -DWS plan-3 C11 0.020 -DWS plan-3 C12 0.020 -DWS plan-3 C13 0.020 -DWS plan-3 C15 0.020 -DWS plan-3 C17 0.020 -DWS plan-3 C8 0.020 -DWS plan-3 H6 0.020 -DWS plan-3 N14 0.020 -DWS plan-3 N16 0.020 -DWS plan-3 N18 0.020 -DWS plan-4 C27 0.020 -DWS plan-4 C29 0.020 -DWS plan-4 C30 0.020 -DWS plan-4 O33 0.020 -DWS plan-5 C2 0.020 -DWS plan-5 C3 0.020 -DWS plan-5 O1 0.020 -DWS plan-5 O37 0.020 -DWS plan-6 C15 0.020 -DWS plan-6 C19 0.020 -DWS plan-6 H23 0.020 -DWS plan-6 N18 0.020 +DWS plan-1 C2 0.020 +DWS plan-1 C3 0.020 +DWS plan-1 C36 0.020 +DWS plan-1 C4 0.020 +DWS plan-1 C5 0.020 +DWS plan-1 C6 0.020 +DWS plan-1 C7 0.020 +DWS plan-1 C8 0.020 +DWS plan-1 H1 0.020 +DWS plan-1 H14 0.020 +DWS plan-1 H2 0.020 +DWS plan-1 H3 0.020 +DWS plan-2 C19 0.020 +DWS plan-2 C20 0.020 +DWS plan-2 C21 0.020 +DWS plan-2 C22 0.020 +DWS plan-2 C23 0.020 +DWS plan-2 C24 0.020 +DWS plan-2 H10 0.020 +DWS plan-2 H13 0.020 +DWS plan-2 H7 0.020 +DWS plan-2 H8 0.020 +DWS plan-2 H9 0.020 +DWS plan-2 N18 0.020 +DWS plan-3 C11 0.020 +DWS plan-3 C12 0.020 +DWS plan-3 C13 0.020 +DWS plan-3 C15 0.020 +DWS plan-3 C17 0.020 +DWS plan-3 C8 0.020 +DWS plan-3 H6 0.020 +DWS plan-3 N14 0.020 +DWS plan-3 N16 0.020 +DWS plan-3 N18 0.020 +DWS plan-4 C27 0.020 +DWS plan-4 C29 0.020 +DWS plan-4 C30 0.020 +DWS plan-4 O33 0.020 +DWS plan-5 C2 0.020 +DWS plan-5 C3 0.020 +DWS plan-5 O1 0.020 +DWS plan-5 O37 0.020 +DWS plan-6 C15 0.020 +DWS plan-6 C19 0.020 +DWS plan-6 H23 0.020 +DWS plan-6 N18 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DWS ring-1 C4 YES +DWS ring-1 C5 YES +DWS ring-1 C6 YES +DWS ring-1 C7 YES +DWS ring-1 C36 YES +DWS ring-1 C3 YES +DWS ring-2 C20 YES +DWS ring-2 C21 YES +DWS ring-2 C22 YES +DWS ring-2 C24 YES +DWS ring-2 C23 YES +DWS ring-2 C19 YES +DWS ring-3 C8 NO +DWS ring-3 C26 NO +DWS ring-3 C29 NO +DWS ring-3 C27 NO +DWS ring-3 C30 NO +DWS ring-3 C9 NO +DWS ring-4 C8 NO +DWS ring-4 C10 NO +DWS ring-4 C17 NO +DWS ring-4 C12 NO +DWS ring-4 C11 NO +DWS ring-4 C9 NO +DWS ring-5 C13 YES +DWS ring-5 C15 YES +DWS ring-5 C17 YES +DWS ring-5 C12 YES +DWS ring-5 N14 YES +DWS ring-5 N16 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -DWS SMILES ACDLabs 12.01 c1c(cc(cc1)C45c2c(cnc(n2)Nc3ccccc3)CCC4C(C(C(C5)C#N)=O)C)C(=O)O -DWS InChI InChI 1.03 InChI=1S/C27H24N4O3/c1-16-22-11-10-18-15-29-26(30-21-8-3-2-4-9-21)31-24(18)27(22,13-19(14-28)23(16)32)20-7-5-6-17(12-20)25(33)34/h2-9,12,15-16,19,22H,10-11,13H2,1H3,(H,33,34)(H,29,30,31)/t16-,19-,22-,27+/m0/s1 -DWS InChIKey InChI 1.03 MJZJSVVSZUVNQP-RIMKCHMMSA-N -DWS SMILES_CANONICAL CACTVS 3.385 C[C@H]1[C@@H]2CCc3cnc(Nc4ccccc4)nc3[C@]2(C[C@@H](C#N)C1=O)c5cccc(c5)C(O)=O -DWS SMILES CACTVS 3.385 C[CH]1[CH]2CCc3cnc(Nc4ccccc4)nc3[C]2(C[CH](C#N)C1=O)c5cccc(c5)C(O)=O -DWS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C[C@H]1[C@@H]2CCc3cnc(nc3[C@]2(C[C@H](C1=O)C#N)c4cccc(c4)C(=O)O)Nc5ccccc5 -DWS SMILES "OpenEye OEToolkits" 2.0.6 CC1C2CCc3cnc(nc3C2(CC(C1=O)C#N)c4cccc(c4)C(=O)O)Nc5ccccc5 +DWS SMILES ACDLabs 12.01 "c1c(cc(cc1)C45c2c(cnc(n2)Nc3ccccc3)CCC4C(C(C(C5)C#N)=O)C)C(=O)O" +DWS InChI InChI 1.03 "InChI=1S/C27H24N4O3/c1-16-22-11-10-18-15-29-26(30-21-8-3-2-4-9-21)31-24(18)27(22,13-19(14-28)23(16)32)20-7-5-6-17(12-20)25(33)34/h2-9,12,15-16,19,22H,10-11,13H2,1H3,(H,33,34)(H,29,30,31)/t16-,19-,22-,27+/m0/s1" +DWS InChIKey InChI 1.03 MJZJSVVSZUVNQP-RIMKCHMMSA-N +DWS SMILES_CANONICAL CACTVS 3.385 "C[C@H]1[C@@H]2CCc3cnc(Nc4ccccc4)nc3[C@]2(C[C@@H](C#N)C1=O)c5cccc(c5)C(O)=O" +DWS SMILES CACTVS 3.385 "C[CH]1[CH]2CCc3cnc(Nc4ccccc4)nc3[C]2(C[CH](C#N)C1=O)c5cccc(c5)C(O)=O" +DWS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1[C@@H]2CCc3cnc(nc3[C@]2(C[C@H](C1=O)C#N)c4cccc(c4)C(=O)O)Nc5ccccc5" +DWS SMILES "OpenEye OEToolkits" 2.0.6 "CC1C2CCc3cnc(nc3C2(CC(C1=O)C#N)c4cccc(c4)C(=O)O)Nc5ccccc5" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DWS acedrg 243 "dictionary generator" -DWS acedrg_database 11 "data source" -DWS rdkit 2017.03.2 "Chemoinformatics tool" -DWS refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DWS acedrg 326 "dictionary generator" +DWS acedrg_database 12 "data source" +DWS rdkit 2023.03.3 "Chemoinformatics tool" +DWS servalcat 0.4.120 'optimization tool' diff --git a/d/DX7.cif b/d/DX7.cif index 9c19c9e7a..577cff3ec 100644 --- a/d/DX7.cif +++ b/d/DX7.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,87 +7,122 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DX7 DX7 2-amino-4-oxo-6-phenyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile NON-POLYMER 28 19 . -# +DX7 DX7 "2-amino-4-oxo-6-phenyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" NON-POLYMER 28 19 . + data_comp_DX7 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DX7 CAH C CR16 0 15.712 -14.712 8.521 -DX7 CAF C CR16 0 14.913 -14.808 9.651 -DX7 CAE C CR16 0 15.394 -14.404 10.880 -DX7 CAG C CR16 0 16.676 -13.901 10.984 -DX7 CAI C CR16 0 17.481 -13.802 9.858 -DX7 CAN C CR6 0 17.010 -14.207 8.609 -DX7 CAP C CR5 0 17.860 -14.103 7.413 -DX7 NAL N NR5 0 18.557 -12.947 7.130 -DX7 CAR C CR56 0 19.266 -13.109 5.974 -DX7 NAJ N NRD6 0 20.066 -12.176 5.392 -DX7 CAM C CR6 0 20.661 -12.562 4.258 -DX7 NAB N NH2 0 21.470 -11.712 3.610 -DX7 NAK N NR6 0 20.495 -13.808 3.695 -DX7 CAQ C CR6 0 19.684 -14.803 4.251 -DX7 OAC O O 0 19.582 -15.905 3.686 -DX7 CAS C CR56 0 19.038 -14.416 5.462 -DX7 CAO C CR5 0 18.143 -15.050 6.378 -DX7 CAD C CSP 0 17.632 -16.375 6.275 -DX7 NAA N NSP 0 17.187 -17.431 6.189 -DX7 HAH H H 0 15.376 -14.990 7.686 -DX7 HAF H H 0 14.038 -15.152 9.578 -DX7 HAE H H 0 14.848 -14.470 11.648 -DX7 HAG H H 0 17.007 -13.624 11.822 -DX7 HAI H H 0 18.355 -13.458 9.937 -DX7 HNAL H H 0 18.549 -12.214 7.620 -DX7 HNAB H H 0 21.439 -11.660 2.735 -DX7 HNAA H H 0 22.028 -11.209 4.063 -DX7 HNAK H H 0 20.925 -13.998 2.932 +DX7 CAH CAH C CR16 0 15.934 -15.099 8.671 +DX7 CAF CAF C CR16 0 15.124 -15.182 9.790 +DX7 CAE CAE C CR16 0 15.327 -14.343 10.857 +DX7 CAG CAG C CR16 0 16.332 -13.410 10.804 +DX7 CAI CAI C CR16 0 17.141 -13.316 9.685 +DX7 CAN CAN C CR6 0 16.940 -14.140 8.580 +DX7 CAP CAP C CR5 0 17.813 -14.062 7.394 +DX7 NAL NAL N NH1 0 18.515 -12.910 7.078 +DX7 CAR CAR C CR56 0 19.264 -13.108 5.956 +DX7 NAJ NAJ N N20 0 20.047 -12.184 5.363 +DX7 CAM CAM C CR6 0 20.691 -12.608 4.277 +DX7 NAB NAB N NH2 0 21.500 -11.764 3.608 +DX7 NAK NAK N NH1 0 20.574 -13.883 3.791 +DX7 CAQ CAQ C CR6 0 19.794 -14.866 4.354 +DX7 OAC OAC O O 0 19.752 -15.994 3.838 +DX7 CAS CAS C CR56 0 19.094 -14.439 5.515 +DX7 CAO CAO C CR5 0 18.196 -15.059 6.417 +DX7 CAD CAD C CSP 0 17.785 -16.413 6.296 +DX7 NAA NAA N NSP 0 17.453 -17.502 6.199 +DX7 HAH HAH H H 0 15.772 -15.672 7.944 +DX7 HAF HAF H H 0 14.435 -15.824 9.822 +DX7 HAE HAE H H 0 14.778 -14.407 11.622 +DX7 HAG HAG H H 0 16.475 -12.831 11.535 +DX7 HAI HAI H H 0 17.824 -12.669 9.666 +DX7 HNAL HNAL H H 0 18.468 -12.135 7.509 +DX7 HNAB HNAB H H 0 21.595 -10.939 3.894 +DX7 HNAA HNAA H H 0 21.933 -12.024 2.890 +DX7 HNAK HNAK H H 0 21.016 -14.106 3.079 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DX7 CAH C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|N<3>,2|C<3>,2|H<1>} +DX7 CAF C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +DX7 CAE C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +DX7 CAG C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +DX7 CAI C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|N<3>,2|C<3>,2|H<1>} +DX7 CAN C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|C<2>,3|C<3>,3|H<1>} +DX7 CAP C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>} +DX7 NAL N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H){1|C<2>,4|C<3>} +DX7 CAR C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<2>,1|C<3>,1|O<1>,2|N<3>} +DX7 NAJ N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){2|H<1>,3|C<3>} +DX7 CAM C[6a](N[6a]C[5a,6a])(N[6a]C[6a]H)(NHH){1|C<3>,1|N<3>,1|O<1>} +DX7 NAB N(C[6a]N[6a]2)(H)2 +DX7 NAK N[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]N)(H){2|C<3>} +DX7 CAQ C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a]H)(O){1|C<2>,1|C<3>,1|N<2>,2|N<3>} +DX7 OAC O(C[6a]C[5a,6a]N[6a]) +DX7 CAS C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]O){2|C<3>,2|H<1>} +DX7 CAO C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CN){1|H<1>,1|N<2>,1|N<3>,1|O<1>,2|C<3>} +DX7 CAD C(C[5a]C[5a,6a]C[5a])(N) +DX7 NAA N(CC[5a]) +DX7 HAH H(C[6a]C[6a]2) +DX7 HAF H(C[6a]C[6a]2) +DX7 HAE H(C[6a]C[6a]2) +DX7 HAG H(C[6a]C[6a]2) +DX7 HAI H(C[6a]C[6a]2) +DX7 HNAL H(N[5a]C[5a,6a]C[5a]) +DX7 HNAB H(NC[6a]H) +DX7 HNAA H(NC[6a]H) +DX7 HNAK H(N[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DX7 CAH CAF DOUBLE y 1.384 0.0100 1.384 0.0100 -DX7 CAH CAN SINGLE y 1.392 0.0100 1.392 0.0100 -DX7 CAF CAE SINGLE y 1.376 0.0124 1.376 0.0124 -DX7 CAE CAG DOUBLE y 1.376 0.0124 1.376 0.0124 -DX7 CAG CAI SINGLE y 1.384 0.0100 1.384 0.0100 -DX7 CAI CAN DOUBLE y 1.392 0.0100 1.392 0.0100 -DX7 CAN CAP SINGLE n 1.471 0.0100 1.471 0.0100 -DX7 CAP NAL SINGLE y 1.375 0.0103 1.375 0.0103 -DX7 CAP CAO DOUBLE y 1.438 0.0200 1.438 0.0200 -DX7 NAL CAR SINGLE y 1.362 0.0100 1.362 0.0100 -DX7 CAR NAJ SINGLE y 1.355 0.0100 1.355 0.0100 -DX7 CAR CAS DOUBLE y 1.417 0.0153 1.417 0.0153 -DX7 NAJ CAM DOUBLE y 1.332 0.0108 1.332 0.0108 -DX7 CAM NAB SINGLE n 1.340 0.0101 1.340 0.0101 -DX7 CAM NAK SINGLE y 1.374 0.0100 1.374 0.0100 -DX7 NAK CAQ SINGLE y 1.395 0.0119 1.395 0.0119 -DX7 CAQ OAC DOUBLE n 1.242 0.0112 1.242 0.0112 -DX7 CAQ CAS SINGLE y 1.422 0.0154 1.422 0.0154 -DX7 CAS CAO SINGLE y 1.433 0.0100 1.433 0.0100 -DX7 CAO CAD SINGLE n 1.424 0.0100 1.424 0.0100 -DX7 CAD NAA TRIPLE n 1.149 0.0200 1.149 0.0200 -DX7 CAH HAH SINGLE n 1.082 0.0130 0.942 0.0147 -DX7 CAF HAF SINGLE n 1.082 0.0130 0.943 0.0180 -DX7 CAE HAE SINGLE n 1.082 0.0130 0.944 0.0161 -DX7 CAG HAG SINGLE n 1.082 0.0130 0.943 0.0180 -DX7 CAI HAI SINGLE n 1.082 0.0130 0.942 0.0147 -DX7 NAL HNAL SINGLE n 1.016 0.0100 0.882 0.0200 -DX7 NAB HNAB SINGLE n 1.016 0.0100 0.877 0.0200 -DX7 NAB HNAA SINGLE n 1.016 0.0100 0.877 0.0200 -DX7 NAK HNAK SINGLE n 1.016 0.0100 0.895 0.0200 +DX7 CAH CAF DOUBLE y 1.384 0.0100 1.384 0.0100 +DX7 CAH CAN SINGLE y 1.389 0.0100 1.389 0.0100 +DX7 CAF CAE SINGLE y 1.376 0.0151 1.376 0.0151 +DX7 CAE CAG DOUBLE y 1.376 0.0151 1.376 0.0151 +DX7 CAG CAI SINGLE y 1.384 0.0100 1.384 0.0100 +DX7 CAI CAN DOUBLE y 1.389 0.0100 1.389 0.0100 +DX7 CAN CAP SINGLE n 1.464 0.0100 1.464 0.0100 +DX7 CAP NAL SINGLE y 1.376 0.0120 1.376 0.0120 +DX7 CAP CAO DOUBLE y 1.426 0.0200 1.426 0.0200 +DX7 NAL CAR SINGLE y 1.362 0.0100 1.362 0.0100 +DX7 CAR NAJ SINGLE y 1.347 0.0100 1.347 0.0100 +DX7 CAR CAS DOUBLE y 1.419 0.0163 1.419 0.0163 +DX7 NAJ CAM DOUBLE y 1.330 0.0116 1.330 0.0116 +DX7 CAM NAB SINGLE n 1.341 0.0143 1.341 0.0143 +DX7 CAM NAK SINGLE y 1.368 0.0126 1.368 0.0126 +DX7 NAK CAQ SINGLE y 1.382 0.0200 1.382 0.0200 +DX7 CAQ OAC DOUBLE n 1.241 0.0103 1.241 0.0103 +DX7 CAQ CAS SINGLE y 1.422 0.0100 1.422 0.0100 +DX7 CAS CAO SINGLE y 1.425 0.0200 1.425 0.0200 +DX7 CAO CAD SINGLE n 1.419 0.0100 1.419 0.0100 +DX7 CAD NAA TRIPLE n 1.143 0.0100 1.143 0.0100 +DX7 CAH HAH SINGLE n 1.085 0.0150 0.942 0.0139 +DX7 CAF HAF SINGLE n 1.085 0.0150 0.943 0.0175 +DX7 CAE HAE SINGLE n 1.085 0.0150 0.944 0.0170 +DX7 CAG HAG SINGLE n 1.085 0.0150 0.943 0.0175 +DX7 CAI HAI SINGLE n 1.085 0.0150 0.942 0.0139 +DX7 NAL HNAL SINGLE n 1.013 0.0120 0.889 0.0200 +DX7 NAB HNAB SINGLE n 1.013 0.0120 0.877 0.0200 +DX7 NAB HNAA SINGLE n 1.013 0.0120 0.877 0.0200 +DX7 NAK HNAK SINGLE n 1.013 0.0120 0.867 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -96,53 +130,54 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DX7 CAF CAH CAN 120.590 1.50 -DX7 CAF CAH HAH 119.782 1.50 -DX7 CAN CAH HAH 119.628 1.50 -DX7 CAH CAF CAE 120.307 1.50 -DX7 CAH CAF HAF 119.746 1.50 -DX7 CAE CAF HAF 119.947 1.50 -DX7 CAF CAE CAG 119.863 1.50 -DX7 CAF CAE HAE 120.069 1.50 -DX7 CAG CAE HAE 120.069 1.50 -DX7 CAE CAG CAI 120.307 1.50 -DX7 CAE CAG HAG 119.947 1.50 -DX7 CAI CAG HAG 119.746 1.50 -DX7 CAG CAI CAN 120.590 1.50 -DX7 CAG CAI HAI 119.782 1.50 -DX7 CAN CAI HAI 119.628 1.50 -DX7 CAH CAN CAI 118.344 1.50 -DX7 CAH CAN CAP 120.828 1.50 -DX7 CAI CAN CAP 120.828 1.50 -DX7 CAN CAP NAL 121.428 1.93 -DX7 CAN CAP CAO 131.064 2.80 -DX7 NAL CAP CAO 107.508 1.50 -DX7 CAP NAL CAR 108.306 1.55 -DX7 CAP NAL HNAL 126.008 1.50 -DX7 CAR NAL HNAL 125.686 1.50 -DX7 NAL CAR NAJ 126.278 1.65 -DX7 NAL CAR CAS 108.745 1.50 -DX7 NAJ CAR CAS 124.978 1.50 -DX7 CAR NAJ CAM 114.066 1.50 -DX7 NAJ CAM NAB 119.871 1.50 -DX7 NAJ CAM NAK 123.503 1.50 -DX7 NAB CAM NAK 116.626 1.50 -DX7 CAM NAB HNAB 119.868 1.50 -DX7 CAM NAB HNAA 119.868 1.50 -DX7 HNAB NAB HNAA 120.263 1.96 -DX7 CAM NAK CAQ 123.892 1.50 -DX7 CAM NAK HNAK 118.339 2.71 -DX7 CAQ NAK HNAK 117.769 1.86 -DX7 NAK CAQ OAC 119.634 1.50 -DX7 NAK CAQ CAS 114.445 1.50 -DX7 OAC CAQ CAS 125.921 1.50 -DX7 CAR CAS CAQ 119.116 1.50 -DX7 CAR CAS CAO 107.001 1.50 -DX7 CAQ CAS CAO 133.883 2.09 -DX7 CAP CAO CAS 108.441 1.50 -DX7 CAP CAO CAD 125.750 2.00 -DX7 CAS CAO CAD 125.809 1.50 -DX7 CAO CAD NAA 178.257 1.50 +DX7 CAF CAH CAN 120.586 1.50 +DX7 CAF CAH HAH 119.776 1.50 +DX7 CAN CAH HAH 119.638 1.50 +DX7 CAH CAF CAE 120.307 1.50 +DX7 CAH CAF HAF 119.748 1.50 +DX7 CAE CAF HAF 119.945 1.50 +DX7 CAF CAE CAG 119.866 1.50 +DX7 CAF CAE HAE 120.067 1.50 +DX7 CAG CAE HAE 120.067 1.50 +DX7 CAE CAG CAI 120.307 1.50 +DX7 CAE CAG HAG 119.945 1.50 +DX7 CAI CAG HAG 119.748 1.50 +DX7 CAG CAI CAN 120.586 1.50 +DX7 CAG CAI HAI 119.776 1.50 +DX7 CAN CAI HAI 119.638 1.50 +DX7 CAH CAN CAI 118.348 1.50 +DX7 CAH CAN CAP 120.826 1.50 +DX7 CAI CAN CAP 120.826 1.50 +DX7 CAN CAP NAL 121.649 1.50 +DX7 CAN CAP CAO 131.081 1.50 +DX7 NAL CAP CAO 107.270 1.74 +DX7 CAP NAL CAR 108.835 1.50 +DX7 CAP NAL HNAL 126.205 1.50 +DX7 CAR NAL HNAL 124.965 1.50 +DX7 NAL CAR NAJ 126.623 2.85 +DX7 NAL CAR CAS 108.609 1.50 +DX7 NAJ CAR CAS 124.767 1.50 +DX7 CAR NAJ CAM 113.870 1.50 +DX7 NAJ CAM NAB 119.994 1.50 +DX7 NAJ CAM NAK 123.160 1.50 +DX7 NAB CAM NAK 116.846 1.50 +DX7 CAM NAB HNAB 119.712 3.00 +DX7 CAM NAB HNAA 119.712 3.00 +DX7 HNAB NAB HNAA 120.576 3.00 +DX7 CAM NAK CAQ 125.232 1.50 +DX7 CAM NAK HNAK 118.072 2.97 +DX7 CAQ NAK HNAK 116.696 3.00 +DX7 NAK CAQ OAC 119.779 1.50 +DX7 NAK CAQ CAS 114.215 1.50 +DX7 OAC CAQ CAS 126.005 2.09 +DX7 CAR CAS CAQ 118.755 1.50 +DX7 CAR CAS CAO 107.366 1.51 +DX7 CAQ CAS CAO 133.879 3.00 +DX7 CAP CAO CAS 107.914 1.50 +DX7 CAP CAO CAD 126.619 3.00 +DX7 CAS CAO CAD 125.467 2.00 +DX7 CAO CAD NAA 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -153,80 +188,111 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DX7 const_sp2_sp2_1 CAE CAF CAH CAN 0.000 5.0 2 -DX7 const_53 CAF CAH CAN CAI 0.000 10.0 2 -DX7 sp2_sp2_7 NAJ CAM NAB HNAB 0.000 5.0 2 -DX7 const_27 NAB CAM NAK CAQ 180.000 10.0 2 -DX7 const_31 OAC CAQ NAK CAM 180.000 10.0 2 -DX7 const_35 OAC CAQ CAS CAR 180.000 10.0 2 -DX7 const_51 CAD CAO CAS CAR 180.000 10.0 2 -DX7 other_tor_1 NAA CAD CAO CAP 90.000 10.0 1 -DX7 const_sp2_sp2_5 CAG CAE CAF CAH 0.000 5.0 2 -DX7 const_sp2_sp2_9 CAF CAE CAG CAI 0.000 5.0 2 -DX7 const_13 CAE CAG CAI CAN 0.000 10.0 2 -DX7 const_17 CAG CAI CAN CAH 0.000 10.0 2 -DX7 sp2_sp2_1 CAH CAN CAP NAL 180.000 5.0 2 -DX7 const_60 CAD CAO CAP CAN 0.000 10.0 2 -DX7 const_39 CAN CAP NAL CAR 180.000 10.0 2 -DX7 const_43 NAJ CAR NAL CAP 180.000 10.0 2 -DX7 const_46 NAL CAR CAS CAQ 180.000 10.0 2 -DX7 const_22 NAL CAR NAJ CAM 180.000 10.0 2 -DX7 const_24 NAB CAM NAJ CAR 180.000 10.0 2 +DX7 const_0 CAE CAF CAH CAN 0.000 0.0 1 +DX7 const_1 CAF CAH CAN CAI 0.000 0.0 1 +DX7 sp2_sp2_1 NAJ CAM NAB HNAB 0.000 5.0 2 +DX7 const_2 NAB CAM NAK CAQ 180.000 0.0 1 +DX7 const_3 OAC CAQ NAK CAM 180.000 0.0 1 +DX7 const_4 OAC CAQ CAS CAR 180.000 0.0 1 +DX7 const_5 CAD CAO CAS CAR 180.000 0.0 1 +DX7 const_6 CAG CAE CAF CAH 0.000 0.0 1 +DX7 const_7 CAF CAE CAG CAI 0.000 0.0 1 +DX7 const_8 CAE CAG CAI CAN 0.000 0.0 1 +DX7 const_9 CAG CAI CAN CAH 0.000 0.0 1 +DX7 sp2_sp2_2 CAH CAN CAP NAL 180.000 5.0 2 +DX7 const_10 CAD CAO CAP CAN 0.000 0.0 1 +DX7 const_11 CAN CAP NAL CAR 180.000 0.0 1 +DX7 const_12 NAJ CAR NAL CAP 180.000 0.0 1 +DX7 const_13 NAL CAR CAS CAQ 180.000 0.0 1 +DX7 const_14 NAL CAR NAJ CAM 180.000 0.0 1 +DX7 const_15 NAB CAM NAJ CAR 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DX7 plan-1 CAD 0.020 -DX7 plan-1 CAM 0.020 -DX7 plan-1 CAN 0.020 -DX7 plan-1 CAO 0.020 -DX7 plan-1 CAP 0.020 -DX7 plan-1 CAQ 0.020 -DX7 plan-1 CAR 0.020 -DX7 plan-1 CAS 0.020 -DX7 plan-1 HNAK 0.020 -DX7 plan-1 HNAL 0.020 -DX7 plan-1 NAB 0.020 -DX7 plan-1 NAJ 0.020 -DX7 plan-1 NAK 0.020 -DX7 plan-1 NAL 0.020 -DX7 plan-1 OAC 0.020 -DX7 plan-2 CAE 0.020 -DX7 plan-2 CAF 0.020 -DX7 plan-2 CAG 0.020 -DX7 plan-2 CAH 0.020 -DX7 plan-2 CAI 0.020 -DX7 plan-2 CAN 0.020 -DX7 plan-2 CAP 0.020 -DX7 plan-2 HAE 0.020 -DX7 plan-2 HAF 0.020 -DX7 plan-2 HAG 0.020 -DX7 plan-2 HAH 0.020 -DX7 plan-2 HAI 0.020 -DX7 plan-3 CAM 0.020 -DX7 plan-3 HNAA 0.020 -DX7 plan-3 HNAB 0.020 -DX7 plan-3 NAB 0.020 +DX7 plan-1 CAE 0.020 +DX7 plan-1 CAF 0.020 +DX7 plan-1 CAG 0.020 +DX7 plan-1 CAH 0.020 +DX7 plan-1 CAI 0.020 +DX7 plan-1 CAN 0.020 +DX7 plan-1 CAP 0.020 +DX7 plan-1 HAE 0.020 +DX7 plan-1 HAF 0.020 +DX7 plan-1 HAG 0.020 +DX7 plan-1 HAH 0.020 +DX7 plan-1 HAI 0.020 +DX7 plan-2 CAM 0.020 +DX7 plan-2 CAO 0.020 +DX7 plan-2 CAQ 0.020 +DX7 plan-2 CAR 0.020 +DX7 plan-2 CAS 0.020 +DX7 plan-2 HNAK 0.020 +DX7 plan-2 NAB 0.020 +DX7 plan-2 NAJ 0.020 +DX7 plan-2 NAK 0.020 +DX7 plan-2 NAL 0.020 +DX7 plan-2 OAC 0.020 +DX7 plan-3 CAD 0.020 +DX7 plan-3 CAN 0.020 +DX7 plan-3 CAO 0.020 +DX7 plan-3 CAP 0.020 +DX7 plan-3 CAQ 0.020 +DX7 plan-3 CAR 0.020 +DX7 plan-3 CAS 0.020 +DX7 plan-3 HNAL 0.020 +DX7 plan-3 NAJ 0.020 +DX7 plan-3 NAL 0.020 +DX7 plan-4 CAM 0.020 +DX7 plan-4 HNAA 0.020 +DX7 plan-4 HNAB 0.020 +DX7 plan-4 NAB 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DX7 ring-1 CAH YES +DX7 ring-1 CAF YES +DX7 ring-1 CAE YES +DX7 ring-1 CAG YES +DX7 ring-1 CAI YES +DX7 ring-1 CAN YES +DX7 ring-2 CAR YES +DX7 ring-2 NAJ YES +DX7 ring-2 CAM YES +DX7 ring-2 NAK YES +DX7 ring-2 CAQ YES +DX7 ring-2 CAS YES +DX7 ring-3 CAP YES +DX7 ring-3 NAL YES +DX7 ring-3 CAR YES +DX7 ring-3 CAS YES +DX7 ring-3 CAO YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -DX7 SMILES ACDLabs 10.04 N#Cc1c(nc2N=C(NC(=O)c12)N)c3ccccc3 -DX7 SMILES_CANONICAL CACTVS 3.341 NC1=Nc2[nH]c(c3ccccc3)c(C#N)c2C(=O)N1 -DX7 SMILES CACTVS 3.341 NC1=Nc2[nH]c(c3ccccc3)c(C#N)c2C(=O)N1 -DX7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C#N -DX7 SMILES "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C#N -DX7 InChI InChI 1.03 InChI=1S/C13H9N5O/c14-6-8-9-11(17-13(15)18-12(9)19)16-10(8)7-4-2-1-3-5-7/h1-5H,(H4,15,16,17,18,19) -DX7 InChIKey InChI 1.03 VQYNAWQVXOOXHS-UHFFFAOYSA-N +DX7 SMILES ACDLabs 10.04 "N#Cc1c(nc2N=C(NC(=O)c12)N)c3ccccc3" +DX7 SMILES_CANONICAL CACTVS 3.341 "NC1=Nc2[nH]c(c3ccccc3)c(C#N)c2C(=O)N1" +DX7 SMILES CACTVS 3.341 "NC1=Nc2[nH]c(c3ccccc3)c(C#N)c2C(=O)N1" +DX7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C#N" +DX7 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C#N" +DX7 InChI InChI 1.03 "InChI=1S/C13H9N5O/c14-6-8-9-11(17-13(15)18-12(9)19)16-10(8)7-4-2-1-3-5-7/h1-5H,(H4,15,16,17,18,19)" +DX7 InChIKey InChI 1.03 VQYNAWQVXOOXHS-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DX7 acedrg 243 "dictionary generator" -DX7 acedrg_database 11 "data source" -DX7 rdkit 2017.03.2 "Chemoinformatics tool" -DX7 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DX7 acedrg 326 "dictionary generator" +DX7 acedrg_database 12 "data source" +DX7 rdkit 2023.03.3 "Chemoinformatics tool" +DX7 servalcat 0.4.120 'optimization tool' diff --git a/d/DX8.cif b/d/DX8.cif index 4941044b2..4caa47926 100644 --- a/d/DX8.cif +++ b/d/DX8.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,95 +7,134 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DX8 DX8 2-amino-6-(4-methoxyphenyl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile NON-POLYMER 32 21 . -# +DX8 DX8 "2-amino-6-(4-methoxyphenyl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" NON-POLYMER 32 21 . + data_comp_DX8 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DX8 CAA C CH3 0 -14.341 16.907 11.743 -DX8 OAM O O2 0 -13.728 16.478 10.529 -DX8 CAO C CR6 0 -14.509 16.301 9.415 -DX8 CAG C CR16 0 -15.711 15.599 9.454 -DX8 CAI C CR16 0 -16.457 15.443 8.297 -DX8 CAF C CR16 0 -14.061 16.827 8.208 -DX8 CAH C CR16 0 -14.815 16.661 7.057 -DX8 CAP C CR6 0 -16.027 15.971 7.079 -DX8 CAR C CR5 0 -16.823 15.788 5.855 -DX8 NAL N NR5 0 -17.446 14.585 5.599 -DX8 CAT C CR56 0 -18.115 14.654 4.411 -DX8 NAJ N NRD6 0 -18.841 13.651 3.848 -DX8 CAN C CR6 0 -19.412 13.948 2.676 -DX8 NAC N NH2 0 -20.148 13.024 2.043 -DX8 NAK N NR6 0 -19.290 15.174 2.058 -DX8 CAS C CR6 0 -18.556 16.238 2.593 -DX8 OAD O O 0 -18.491 17.315 1.979 -DX8 CAU C CR56 0 -17.937 15.945 3.845 -DX8 CAQ C CR5 0 -17.114 16.670 4.761 -DX8 CAE C CSP 0 -16.672 18.015 4.610 -DX8 NAB N NSP 0 -16.273 19.091 4.532 -DX8 HAA H H 0 -14.811 16.160 12.148 -DX8 HAAA H H 0 -14.971 17.623 11.557 -DX8 HAAB H H 0 -13.658 17.228 12.354 -DX8 HAG H H 0 -16.021 15.236 10.264 -DX8 HAI H H 0 -17.272 14.968 8.335 -DX8 HAF H H 0 -13.247 17.298 8.173 -DX8 HAH H H 0 -14.502 17.026 6.244 -DX8 HNAL H H 0 -17.419 13.875 6.121 -DX8 HNAC H H 0 -20.075 12.927 1.175 -DX8 HNAA H H 0 -20.702 12.519 2.500 -DX8 HNAK H H 0 -19.701 15.303 1.272 +DX8 CAA CAA C CH3 0 -13.860 16.288 11.770 +DX8 OAM OAM O O 0 -13.750 16.876 10.469 +DX8 CAO CAO C CR6 0 -14.586 16.512 9.437 +DX8 CAG CAG C CR16 0 -15.625 15.585 9.418 +DX8 CAI CAI C CR16 0 -16.339 15.364 8.255 +DX8 CAF CAF C CR16 0 -14.295 17.210 8.277 +DX8 CAH CAH C CR16 0 -15.021 16.986 7.123 +DX8 CAP CAP C CR6 0 -16.081 16.081 7.086 +DX8 CAR CAR C CR5 0 -16.831 15.834 5.841 +DX8 NAL NAL N NH1 0 -17.522 14.653 5.621 +DX8 CAT CAT C CR56 0 -18.148 14.692 4.411 +DX8 NAJ NAJ N N20 0 -18.886 13.698 3.877 +DX8 CAN CAN C CR6 0 -19.407 13.966 2.680 +DX8 NAC NAC N NH2 0 -20.161 13.040 2.058 +DX8 NAK NAK N NH1 0 -19.214 15.157 2.033 +DX8 CAS CAS C CR6 0 -18.474 16.206 2.529 +DX8 OAD OAD O O 0 -18.356 17.247 1.865 +DX8 CAU CAU C CR56 0 -17.906 15.946 3.806 +DX8 CAQ CAQ C CR5 0 -17.091 16.682 4.699 +DX8 CAE CAE C CSP 0 -16.639 18.002 4.432 +DX8 NAB NAB N NSP 0 -16.276 19.064 4.218 +DX8 HAA HAA H H 0 -14.744 16.465 12.133 +DX8 HAAA HAAA H H 0 -13.188 16.673 12.356 +DX8 HAAB HAAB H H 0 -13.722 15.329 11.706 +DX8 HAG HAG H H 0 -15.845 15.097 10.191 +DX8 HAI HAI H H 0 -17.045 14.742 8.271 +DX8 HAF HAF H H 0 -13.596 17.840 8.273 +DX8 HAH HAH H H 0 -14.802 17.473 6.350 +DX8 HNAL HNAL H H 0 -17.535 13.948 6.160 +DX8 HNAC HNAC H H 0 -20.303 12.265 2.447 +DX8 HNAA HNAA H H 0 -20.513 13.197 1.269 +DX8 HNAK HNAK H H 0 -19.576 15.279 1.255 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DX8 CAA C(OC[6a])(H)3 +DX8 OAM O(C[6a]C[6a]2)(CH3) +DX8 CAO C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +DX8 CAG C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +DX8 CAI C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,1|O<2>,2|C<3>} +DX8 CAF C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +DX8 CAH C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,1|O<2>,2|C<3>} +DX8 CAP C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|C<2>,3|C<3>,3|H<1>} +DX8 CAR C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>} +DX8 NAL N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H){1|C<2>,4|C<3>} +DX8 CAT C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<2>,1|C<3>,1|O<1>,2|N<3>} +DX8 NAJ N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){2|H<1>,3|C<3>} +DX8 CAN C[6a](N[6a]C[5a,6a])(N[6a]C[6a]H)(NHH){1|C<3>,1|N<3>,1|O<1>} +DX8 NAC N(C[6a]N[6a]2)(H)2 +DX8 NAK N[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]N)(H){2|C<3>} +DX8 CAS C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a]H)(O){1|C<2>,1|C<3>,1|N<2>,2|N<3>} +DX8 OAD O(C[6a]C[5a,6a]N[6a]) +DX8 CAU C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]O){2|C<3>,2|H<1>} +DX8 CAQ C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CN){1|H<1>,1|N<2>,1|N<3>,1|O<1>,2|C<3>} +DX8 CAE C(C[5a]C[5a,6a]C[5a])(N) +DX8 NAB N(CC[5a]) +DX8 HAA H(CHHO) +DX8 HAAA H(CHHO) +DX8 HAAB H(CHHO) +DX8 HAG H(C[6a]C[6a]2) +DX8 HAI H(C[6a]C[6a]2) +DX8 HAF H(C[6a]C[6a]2) +DX8 HAH H(C[6a]C[6a]2) +DX8 HNAL H(N[5a]C[5a,6a]C[5a]) +DX8 HNAC H(NC[6a]H) +DX8 HNAA H(NC[6a]H) +DX8 HNAK H(N[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DX8 CAA OAM SINGLE n 1.424 0.0117 1.424 0.0117 -DX8 OAM CAO SINGLE n 1.369 0.0100 1.369 0.0100 -DX8 CAO CAG DOUBLE y 1.386 0.0109 1.386 0.0109 -DX8 CAO CAF SINGLE y 1.386 0.0109 1.386 0.0109 -DX8 CAG CAI SINGLE y 1.382 0.0103 1.382 0.0103 -DX8 CAI CAP DOUBLE y 1.392 0.0100 1.392 0.0100 -DX8 CAF CAH DOUBLE y 1.382 0.0103 1.382 0.0103 -DX8 CAH CAP SINGLE y 1.392 0.0100 1.392 0.0100 -DX8 CAP CAR SINGLE n 1.471 0.0100 1.471 0.0100 -DX8 CAR NAL SINGLE y 1.375 0.0103 1.375 0.0103 -DX8 CAR CAQ DOUBLE y 1.438 0.0200 1.438 0.0200 -DX8 NAL CAT SINGLE y 1.362 0.0100 1.362 0.0100 -DX8 CAT NAJ SINGLE y 1.355 0.0100 1.355 0.0100 -DX8 CAT CAU DOUBLE y 1.417 0.0153 1.417 0.0153 -DX8 NAJ CAN DOUBLE y 1.332 0.0108 1.332 0.0108 -DX8 CAN NAC SINGLE n 1.340 0.0101 1.340 0.0101 -DX8 CAN NAK SINGLE y 1.374 0.0100 1.374 0.0100 -DX8 NAK CAS SINGLE y 1.395 0.0119 1.395 0.0119 -DX8 CAS OAD DOUBLE n 1.242 0.0112 1.242 0.0112 -DX8 CAS CAU SINGLE y 1.422 0.0154 1.422 0.0154 -DX8 CAU CAQ SINGLE y 1.433 0.0100 1.433 0.0100 -DX8 CAQ CAE SINGLE n 1.424 0.0100 1.424 0.0100 -DX8 CAE NAB TRIPLE n 1.149 0.0200 1.149 0.0200 -DX8 CAA HAA SINGLE n 1.089 0.0100 0.971 0.0157 -DX8 CAA HAAA SINGLE n 1.089 0.0100 0.971 0.0157 -DX8 CAA HAAB SINGLE n 1.089 0.0100 0.971 0.0157 -DX8 CAG HAG SINGLE n 1.082 0.0130 0.941 0.0179 -DX8 CAI HAI SINGLE n 1.082 0.0130 0.944 0.0149 -DX8 CAF HAF SINGLE n 1.082 0.0130 0.941 0.0179 -DX8 CAH HAH SINGLE n 1.082 0.0130 0.944 0.0149 -DX8 NAL HNAL SINGLE n 1.016 0.0100 0.882 0.0200 -DX8 NAC HNAC SINGLE n 1.016 0.0100 0.877 0.0200 -DX8 NAC HNAA SINGLE n 1.016 0.0100 0.877 0.0200 -DX8 NAK HNAK SINGLE n 1.016 0.0100 0.895 0.0200 +DX8 CAA OAM SINGLE n 1.424 0.0142 1.424 0.0142 +DX8 OAM CAO SINGLE n 1.369 0.0100 1.369 0.0100 +DX8 CAO CAG DOUBLE y 1.385 0.0121 1.385 0.0121 +DX8 CAO CAF SINGLE y 1.385 0.0121 1.385 0.0121 +DX8 CAG CAI SINGLE y 1.382 0.0100 1.382 0.0100 +DX8 CAI CAP DOUBLE y 1.392 0.0100 1.392 0.0100 +DX8 CAF CAH DOUBLE y 1.382 0.0100 1.382 0.0100 +DX8 CAH CAP SINGLE y 1.392 0.0100 1.392 0.0100 +DX8 CAP CAR SINGLE n 1.464 0.0100 1.464 0.0100 +DX8 CAR NAL SINGLE y 1.376 0.0120 1.376 0.0120 +DX8 CAR CAQ DOUBLE y 1.426 0.0200 1.426 0.0200 +DX8 NAL CAT SINGLE y 1.362 0.0100 1.362 0.0100 +DX8 CAT NAJ SINGLE y 1.347 0.0100 1.347 0.0100 +DX8 CAT CAU DOUBLE y 1.419 0.0163 1.419 0.0163 +DX8 NAJ CAN DOUBLE y 1.330 0.0116 1.330 0.0116 +DX8 CAN NAC SINGLE n 1.341 0.0143 1.341 0.0143 +DX8 CAN NAK SINGLE y 1.368 0.0126 1.368 0.0126 +DX8 NAK CAS SINGLE y 1.382 0.0200 1.382 0.0200 +DX8 CAS OAD DOUBLE n 1.241 0.0103 1.241 0.0103 +DX8 CAS CAU SINGLE y 1.422 0.0100 1.422 0.0100 +DX8 CAU CAQ SINGLE y 1.425 0.0200 1.425 0.0200 +DX8 CAQ CAE SINGLE n 1.419 0.0100 1.419 0.0100 +DX8 CAE NAB TRIPLE n 1.143 0.0100 1.143 0.0100 +DX8 CAA HAA SINGLE n 1.092 0.0100 0.971 0.0159 +DX8 CAA HAAA SINGLE n 1.092 0.0100 0.971 0.0159 +DX8 CAA HAAB SINGLE n 1.092 0.0100 0.971 0.0159 +DX8 CAG HAG SINGLE n 1.085 0.0150 0.941 0.0175 +DX8 CAI HAI SINGLE n 1.085 0.0150 0.942 0.0143 +DX8 CAF HAF SINGLE n 1.085 0.0150 0.941 0.0175 +DX8 CAH HAH SINGLE n 1.085 0.0150 0.942 0.0143 +DX8 NAL HNAL SINGLE n 1.013 0.0120 0.889 0.0200 +DX8 NAC HNAC SINGLE n 1.013 0.0120 0.877 0.0200 +DX8 NAC HNAA SINGLE n 1.013 0.0120 0.877 0.0200 +DX8 NAK HNAK SINGLE n 1.013 0.0120 0.867 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -104,60 +142,61 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DX8 OAM CAA HAA 109.428 1.50 -DX8 OAM CAA HAAA 109.428 1.50 -DX8 OAM CAA HAAB 109.428 1.50 -DX8 HAA CAA HAAA 109.509 1.50 -DX8 HAA CAA HAAB 109.509 1.50 -DX8 HAAA CAA HAAB 109.509 1.50 -DX8 CAA OAM CAO 117.529 1.50 -DX8 OAM CAO CAG 120.140 3.00 -DX8 OAM CAO CAF 120.140 3.00 -DX8 CAG CAO CAF 119.720 1.50 -DX8 CAO CAG CAI 119.795 1.50 -DX8 CAO CAG HAG 120.121 1.50 -DX8 CAI CAG HAG 120.084 1.50 -DX8 CAG CAI CAP 121.244 1.50 -DX8 CAG CAI HAI 119.242 1.50 -DX8 CAP CAI HAI 119.514 1.50 -DX8 CAO CAF CAH 119.795 1.50 -DX8 CAO CAF HAF 120.121 1.50 -DX8 CAH CAF HAF 120.084 1.50 -DX8 CAF CAH CAP 121.244 1.50 -DX8 CAF CAH HAH 119.242 1.50 -DX8 CAP CAH HAH 119.514 1.50 -DX8 CAI CAP CAH 118.202 1.50 -DX8 CAI CAP CAR 120.899 1.50 -DX8 CAH CAP CAR 120.899 1.50 -DX8 CAP CAR NAL 121.428 1.93 -DX8 CAP CAR CAQ 131.064 2.80 -DX8 NAL CAR CAQ 107.508 1.50 -DX8 CAR NAL CAT 108.306 1.55 -DX8 CAR NAL HNAL 126.008 1.50 -DX8 CAT NAL HNAL 125.686 1.50 -DX8 NAL CAT NAJ 126.278 1.65 -DX8 NAL CAT CAU 108.745 1.50 -DX8 NAJ CAT CAU 124.978 1.50 -DX8 CAT NAJ CAN 114.066 1.50 -DX8 NAJ CAN NAC 119.871 1.50 -DX8 NAJ CAN NAK 123.503 1.50 -DX8 NAC CAN NAK 116.626 1.50 -DX8 CAN NAC HNAC 119.868 1.50 -DX8 CAN NAC HNAA 119.868 1.50 -DX8 HNAC NAC HNAA 120.263 1.96 -DX8 CAN NAK CAS 123.892 1.50 -DX8 CAN NAK HNAK 118.339 2.71 -DX8 CAS NAK HNAK 117.769 1.86 -DX8 NAK CAS OAD 119.634 1.50 -DX8 NAK CAS CAU 114.445 1.50 -DX8 OAD CAS CAU 125.921 1.50 -DX8 CAT CAU CAS 119.116 1.50 -DX8 CAT CAU CAQ 107.001 1.50 -DX8 CAS CAU CAQ 133.883 2.09 -DX8 CAR CAQ CAU 108.441 1.50 -DX8 CAR CAQ CAE 125.750 2.00 -DX8 CAU CAQ CAE 125.809 1.50 -DX8 CAQ CAE NAB 178.257 1.50 +DX8 OAM CAA HAA 109.437 1.50 +DX8 OAM CAA HAAA 109.437 1.50 +DX8 OAM CAA HAAB 109.437 1.50 +DX8 HAA CAA HAAA 109.501 1.55 +DX8 HAA CAA HAAB 109.501 1.55 +DX8 HAAA CAA HAAB 109.501 1.55 +DX8 CAA OAM CAO 117.513 1.50 +DX8 OAM CAO CAG 120.123 3.00 +DX8 OAM CAO CAF 120.123 3.00 +DX8 CAG CAO CAF 119.755 1.50 +DX8 CAO CAG CAI 119.773 1.50 +DX8 CAO CAG HAG 120.119 1.50 +DX8 CAI CAG HAG 120.108 1.50 +DX8 CAG CAI CAP 121.239 1.50 +DX8 CAG CAI HAI 119.250 1.50 +DX8 CAP CAI HAI 119.511 1.50 +DX8 CAO CAF CAH 119.773 1.50 +DX8 CAO CAF HAF 120.119 1.50 +DX8 CAH CAF HAF 120.108 1.50 +DX8 CAF CAH CAP 121.239 1.50 +DX8 CAF CAH HAH 119.250 1.50 +DX8 CAP CAH HAH 119.511 1.50 +DX8 CAI CAP CAH 118.222 1.50 +DX8 CAI CAP CAR 120.889 1.50 +DX8 CAH CAP CAR 120.889 1.50 +DX8 CAP CAR NAL 121.649 1.50 +DX8 CAP CAR CAQ 131.081 1.50 +DX8 NAL CAR CAQ 107.270 1.74 +DX8 CAR NAL CAT 108.835 1.50 +DX8 CAR NAL HNAL 126.205 1.50 +DX8 CAT NAL HNAL 124.965 1.50 +DX8 NAL CAT NAJ 126.623 2.85 +DX8 NAL CAT CAU 108.609 1.50 +DX8 NAJ CAT CAU 124.767 1.50 +DX8 CAT NAJ CAN 113.870 1.50 +DX8 NAJ CAN NAC 119.994 1.50 +DX8 NAJ CAN NAK 123.160 1.50 +DX8 NAC CAN NAK 116.846 1.50 +DX8 CAN NAC HNAC 119.712 3.00 +DX8 CAN NAC HNAA 119.712 3.00 +DX8 HNAC NAC HNAA 120.576 3.00 +DX8 CAN NAK CAS 125.232 1.50 +DX8 CAN NAK HNAK 118.072 2.97 +DX8 CAS NAK HNAK 116.696 3.00 +DX8 NAK CAS OAD 119.779 1.50 +DX8 NAK CAS CAU 114.215 1.50 +DX8 OAD CAS CAU 126.005 2.09 +DX8 CAT CAU CAS 118.755 1.50 +DX8 CAT CAU CAQ 107.366 1.51 +DX8 CAS CAU CAQ 133.879 3.00 +DX8 CAR CAQ CAU 107.914 1.50 +DX8 CAR CAQ CAE 126.619 3.00 +DX8 CAU CAQ CAE 125.467 2.00 +DX8 CAQ CAE NAB 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -168,82 +207,113 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DX8 sp3_sp3_2 HAA CAA OAM CAO -60.000 10.0 3 -DX8 const_22 NAL CAT NAJ CAN 180.000 10.0 2 -DX8 const_46 NAL CAT CAU CAS 180.000 10.0 2 -DX8 const_24 NAC CAN NAJ CAT 180.000 10.0 2 -DX8 sp2_sp2_9 NAJ CAN NAC HNAC 0.000 5.0 2 -DX8 const_27 NAC CAN NAK CAS 180.000 10.0 2 -DX8 const_31 OAD CAS NAK CAN 180.000 10.0 2 -DX8 const_35 OAD CAS CAU CAT 180.000 10.0 2 -DX8 const_51 CAE CAQ CAU CAT 180.000 10.0 2 -DX8 other_tor_1 NAB CAE CAQ CAR 90.000 10.0 1 -DX8 sp2_sp2_1 CAG CAO OAM CAA 180.000 5.0 2 -DX8 const_sp2_sp2_2 CAI CAG CAO OAM 180.000 5.0 2 -DX8 const_54 CAH CAF CAO OAM 180.000 10.0 2 -DX8 const_sp2_sp2_5 CAO CAG CAI CAP 0.000 5.0 2 -DX8 const_sp2_sp2_9 CAG CAI CAP CAH 0.000 5.0 2 -DX8 const_17 CAO CAF CAH CAP 0.000 10.0 2 -DX8 const_13 CAF CAH CAP CAI 0.000 10.0 2 -DX8 sp2_sp2_3 CAI CAP CAR NAL 180.000 5.0 2 -DX8 const_60 CAE CAQ CAR CAP 0.000 10.0 2 -DX8 const_39 CAP CAR NAL CAT 180.000 10.0 2 -DX8 const_43 NAJ CAT NAL CAR 180.000 10.0 2 +DX8 sp2_sp3_1 HAA CAA OAM CAO -60.000 20.0 3 +DX8 const_0 NAL CAT NAJ CAN 180.000 0.0 1 +DX8 const_1 NAL CAT CAU CAS 180.000 0.0 1 +DX8 const_2 NAC CAN NAJ CAT 180.000 0.0 1 +DX8 sp2_sp2_1 NAJ CAN NAC HNAC 0.000 5.0 2 +DX8 const_3 NAC CAN NAK CAS 180.000 0.0 1 +DX8 const_4 OAD CAS NAK CAN 180.000 0.0 1 +DX8 const_5 OAD CAS CAU CAT 180.000 0.0 1 +DX8 const_6 CAE CAQ CAU CAT 180.000 0.0 1 +DX8 sp2_sp2_2 CAG CAO OAM CAA 180.000 5.0 2 +DX8 const_7 CAI CAG CAO OAM 180.000 0.0 1 +DX8 const_8 CAH CAF CAO OAM 180.000 0.0 1 +DX8 const_9 CAO CAG CAI CAP 0.000 0.0 1 +DX8 const_10 CAG CAI CAP CAH 0.000 0.0 1 +DX8 const_11 CAO CAF CAH CAP 0.000 0.0 1 +DX8 const_12 CAF CAH CAP CAI 0.000 0.0 1 +DX8 sp2_sp2_3 CAI CAP CAR NAL 180.000 5.0 2 +DX8 const_13 CAE CAQ CAR CAP 0.000 0.0 1 +DX8 const_14 CAP CAR NAL CAT 180.000 0.0 1 +DX8 const_15 NAJ CAT NAL CAR 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DX8 plan-1 CAE 0.020 -DX8 plan-1 CAN 0.020 -DX8 plan-1 CAP 0.020 -DX8 plan-1 CAQ 0.020 -DX8 plan-1 CAR 0.020 -DX8 plan-1 CAS 0.020 -DX8 plan-1 CAT 0.020 -DX8 plan-1 CAU 0.020 -DX8 plan-1 HNAK 0.020 -DX8 plan-1 HNAL 0.020 -DX8 plan-1 NAC 0.020 -DX8 plan-1 NAJ 0.020 -DX8 plan-1 NAK 0.020 -DX8 plan-1 NAL 0.020 -DX8 plan-1 OAD 0.020 -DX8 plan-2 CAF 0.020 -DX8 plan-2 CAG 0.020 -DX8 plan-2 CAH 0.020 -DX8 plan-2 CAI 0.020 -DX8 plan-2 CAO 0.020 -DX8 plan-2 CAP 0.020 -DX8 plan-2 CAR 0.020 -DX8 plan-2 HAF 0.020 -DX8 plan-2 HAG 0.020 -DX8 plan-2 HAH 0.020 -DX8 plan-2 HAI 0.020 -DX8 plan-2 OAM 0.020 -DX8 plan-3 CAN 0.020 -DX8 plan-3 HNAA 0.020 -DX8 plan-3 HNAC 0.020 -DX8 plan-3 NAC 0.020 +DX8 plan-1 CAN 0.020 +DX8 plan-1 CAQ 0.020 +DX8 plan-1 CAS 0.020 +DX8 plan-1 CAT 0.020 +DX8 plan-1 CAU 0.020 +DX8 plan-1 HNAK 0.020 +DX8 plan-1 NAC 0.020 +DX8 plan-1 NAJ 0.020 +DX8 plan-1 NAK 0.020 +DX8 plan-1 NAL 0.020 +DX8 plan-1 OAD 0.020 +DX8 plan-2 CAE 0.020 +DX8 plan-2 CAP 0.020 +DX8 plan-2 CAQ 0.020 +DX8 plan-2 CAR 0.020 +DX8 plan-2 CAS 0.020 +DX8 plan-2 CAT 0.020 +DX8 plan-2 CAU 0.020 +DX8 plan-2 HNAL 0.020 +DX8 plan-2 NAJ 0.020 +DX8 plan-2 NAL 0.020 +DX8 plan-3 CAF 0.020 +DX8 plan-3 CAG 0.020 +DX8 plan-3 CAH 0.020 +DX8 plan-3 CAI 0.020 +DX8 plan-3 CAO 0.020 +DX8 plan-3 CAP 0.020 +DX8 plan-3 CAR 0.020 +DX8 plan-3 HAF 0.020 +DX8 plan-3 HAG 0.020 +DX8 plan-3 HAH 0.020 +DX8 plan-3 HAI 0.020 +DX8 plan-3 OAM 0.020 +DX8 plan-4 CAN 0.020 +DX8 plan-4 HNAA 0.020 +DX8 plan-4 HNAC 0.020 +DX8 plan-4 NAC 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DX8 ring-1 CAT YES +DX8 ring-1 NAJ YES +DX8 ring-1 CAN YES +DX8 ring-1 NAK YES +DX8 ring-1 CAS YES +DX8 ring-1 CAU YES +DX8 ring-2 CAR YES +DX8 ring-2 NAL YES +DX8 ring-2 CAT YES +DX8 ring-2 CAU YES +DX8 ring-2 CAQ YES +DX8 ring-3 CAO YES +DX8 ring-3 CAG YES +DX8 ring-3 CAI YES +DX8 ring-3 CAF YES +DX8 ring-3 CAH YES +DX8 ring-3 CAP YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -DX8 SMILES ACDLabs 10.04 N#Cc1c(nc2N=C(NC(=O)c12)N)c3ccc(OC)cc3 -DX8 SMILES_CANONICAL CACTVS 3.341 COc1ccc(cc1)c2[nH]c3N=C(N)NC(=O)c3c2C#N -DX8 SMILES CACTVS 3.341 COc1ccc(cc1)c2[nH]c3N=C(N)NC(=O)c3c2C#N -DX8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C#N -DX8 SMILES "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C#N -DX8 InChI InChI 1.03 InChI=1S/C14H11N5O2/c1-21-8-4-2-7(3-5-8)11-9(6-15)10-12(17-11)18-14(16)19-13(10)20/h2-5H,1H3,(H4,16,17,18,19,20) -DX8 InChIKey InChI 1.03 XIQVXNJSPIMGQQ-UHFFFAOYSA-N +DX8 SMILES ACDLabs 10.04 "N#Cc1c(nc2N=C(NC(=O)c12)N)c3ccc(OC)cc3" +DX8 SMILES_CANONICAL CACTVS 3.341 "COc1ccc(cc1)c2[nH]c3N=C(N)NC(=O)c3c2C#N" +DX8 SMILES CACTVS 3.341 "COc1ccc(cc1)c2[nH]c3N=C(N)NC(=O)c3c2C#N" +DX8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C#N" +DX8 SMILES "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1)c2c(c3c([nH]2)N=C(NC3=O)N)C#N" +DX8 InChI InChI 1.03 "InChI=1S/C14H11N5O2/c1-21-8-4-2-7(3-5-8)11-9(6-15)10-12(17-11)18-14(16)19-13(10)20/h2-5H,1H3,(H4,16,17,18,19,20)" +DX8 InChIKey InChI 1.03 XIQVXNJSPIMGQQ-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DX8 acedrg 243 "dictionary generator" -DX8 acedrg_database 11 "data source" -DX8 rdkit 2017.03.2 "Chemoinformatics tool" -DX8 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DX8 acedrg 326 "dictionary generator" +DX8 acedrg_database 12 "data source" +DX8 rdkit 2023.03.3 "Chemoinformatics tool" +DX8 servalcat 0.4.120 'optimization tool' diff --git a/d/DYR.cif b/d/DYR.cif index 12de170d3..367d918a1 100644 --- a/d/DYR.cif +++ b/d/DYR.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,112 +7,159 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DYR DYR 2-carbazol-9-yl-N-(2-chloranyl-6-cyano-phenyl)ethanamide NON-POLYMER 40 26 . -# +DYR DYR "2-carbazol-9-yl-N-(2-chloranyl-6-cyano-phenyl)ethanamide" NON-POLYMER 40 26 . + data_comp_DYR -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DYR C10 C CR16 0 1.507 -22.610 21.449 -DYR C13 C CR16 0 3.085 -24.489 20.048 -DYR C15 C C 0 3.131 -24.302 16.328 -DYR C20 C CR16 0 -0.349 -24.985 13.237 -DYR C21 C CR16 0 -1.413 -25.212 14.095 -DYR C22 C CR16 0 -1.306 -24.936 15.445 -DYR C01 C CR16 0 1.322 -19.022 18.374 -DYR C02 C CR16 0 1.232 -19.919 19.419 -DYR C03 C CR56 0 1.872 -21.157 19.309 -DYR C04 C CR56 0 2.594 -21.461 18.134 -DYR C05 C CR16 0 2.684 -20.552 17.079 -DYR C06 C CR16 0 2.041 -19.340 17.219 -DYR C08 C CR56 0 2.778 -23.250 19.485 -DYR C09 C CR56 0 1.989 -22.303 20.174 -DYR C11 C CR16 0 1.813 -23.836 22.005 -DYR C12 C CR16 0 2.594 -24.762 21.308 -DYR C14 C CH2 0 3.952 -23.417 17.250 -DYR C18 C CR6 0 0.968 -24.185 15.116 -DYR C19 C CR6 0 0.848 -24.469 13.735 -DYR C23 C CR6 0 -0.123 -24.423 15.957 -DYR C25 C CSP 0 1.952 -24.234 12.843 -DYR N07 N NT 0 3.139 -22.732 18.250 -DYR N17 N NH1 0 2.188 -23.659 15.609 -DYR N26 N NSP 0 2.806 -24.027 12.103 -DYR O16 O O 0 3.330 -25.513 16.254 -DYR CL1 CL CL 0 -0.019 -24.084 17.654 -DYR H1 H H 0 0.980 -21.988 21.922 -DYR H2 H H 0 3.611 -25.115 19.581 -DYR H3 H H 0 -0.435 -25.178 12.320 -DYR H4 H H 0 -2.221 -25.561 13.754 -DYR H5 H H 0 -2.033 -25.093 16.018 -DYR H6 H H 0 0.893 -18.183 18.438 -DYR H7 H H 0 0.747 -19.702 20.196 -DYR H8 H H 0 3.167 -20.762 16.300 -DYR H9 H H 0 2.089 -18.713 16.519 -DYR H10 H H 0 1.493 -24.053 22.866 -DYR H11 H H 0 2.790 -25.591 21.707 -DYR H12 H H 0 4.425 -22.753 16.720 -DYR H13 H H 0 4.617 -23.961 17.707 -DYR H14 H H 0 2.350 -22.825 15.406 +DYR C10 C1 C CR16 0 -3.050 -2.036 1.533 +DYR C13 C2 C CR16 0 -1.105 -0.244 2.506 +DYR C15 C3 C C 0 0.735 1.823 -0.349 +DYR C20 C4 C CR16 0 4.516 -1.337 -0.416 +DYR C21 C5 C CR16 0 5.494 -0.431 -0.762 +DYR C22 C6 C CR16 0 5.210 0.912 -0.822 +DYR C01 C7 C CR16 0 -4.100 -0.195 -2.666 +DYR C02 C8 C CR16 0 -3.960 -0.905 -1.496 +DYR C03 C9 C CR56 0 -3.055 -0.458 -0.537 +DYR C04 C10 C CR56 0 -2.303 0.709 -0.780 +DYR C05 C11 C CR16 0 -2.448 1.426 -1.966 +DYR C06 C12 C CR16 0 -3.351 0.957 -2.894 +DYR C08 C13 C CR56 0 -1.690 -0.049 1.255 +DYR C09 C14 C CR56 0 -2.664 -0.942 0.762 +DYR C11 C15 C CR16 0 -2.468 -2.225 2.765 +DYR C12 C16 C CR16 0 -1.508 -1.336 3.242 +DYR C14 C17 C CH2 0 -0.547 2.065 0.432 +DYR C18 C18 C CR6 0 2.907 0.479 -0.218 +DYR C19 C19 C CR6 0 3.227 -0.886 -0.100 +DYR C23 C20 C CR6 0 3.937 1.374 -0.535 +DYR C25 C21 C CSP 0 2.215 -1.852 0.234 +DYR N07 N1 N NH0 0 -1.478 0.952 0.313 +DYR N17 N2 N NH1 0 1.582 0.883 0.141 +DYR N26 N3 N NSP 0 1.410 -2.618 0.500 +DYR O16 O1 O O 0 0.932 2.463 -1.379 +DYR CL1 CL1 CL CL 0 3.692 3.089 -0.633 +DYR H1 H1 H H 0 -3.698 -2.639 1.213 +DYR H2 H2 H H 0 -0.456 0.348 2.838 +DYR H3 H3 H H 0 4.720 -2.258 -0.378 +DYR H4 H4 H H 0 6.366 -0.734 -0.960 +DYR H5 H5 H H 0 5.882 1.523 -1.058 +DYR H6 H6 H H 0 -4.710 -0.489 -3.322 +DYR H7 H7 H H 0 -4.467 -1.684 -1.346 +DYR H8 H8 H H 0 -1.948 2.205 -2.131 +DYR H9 H9 H H 0 -3.464 1.427 -3.701 +DYR H10 H10 H H 0 -2.722 -2.962 3.295 +DYR H11 H11 H H 0 -1.124 -1.484 4.088 +DYR H12 H12 H H 0 -0.978 2.875 0.101 +DYR H13 H13 H H 0 -0.330 2.207 1.371 +DYR H14 H14 H H 0 1.282 0.473 0.859 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DYR C10 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +DYR C13 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +DYR C15 C(CN[5a]HH)(NC[6a]H)(O) +DYR C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +DYR C21 C[6a](C[6a]C[6a]H)2(H){1|Cl<1>,1|C<2>,1|C<3>} +DYR C22 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +DYR C01 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +DYR C02 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +DYR C03 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>} +DYR C04 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>} +DYR C05 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +DYR C06 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +DYR C08 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>} +DYR C09 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>} +DYR C11 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +DYR C12 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +DYR C14 C(N[5a]C[5a,6a]2)(CNO)(H)2 +DYR C18 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(NCH){1|C<3>,2|H<1>} +DYR C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CN){1|Cl<1>,1|C<3>,1|H<1>} +DYR C23 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(Cl){1|C<2>,1|C<3>,1|H<1>} +DYR C25 C(C[6a]C[6a]2)(N) +DYR N07 N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>} +DYR N17 N(C[6a]C[6a]2)(CCO)(H) +DYR N26 N(CC[6a]) +DYR O16 O(CCN) +DYR CL1 Cl(C[6a]C[6a]2) +DYR H1 H(C[6a]C[5a,6a]C[6a]) +DYR H2 H(C[6a]C[5a,6a]C[6a]) +DYR H3 H(C[6a]C[6a]2) +DYR H4 H(C[6a]C[6a]2) +DYR H5 H(C[6a]C[6a]2) +DYR H6 H(C[6a]C[6a]2) +DYR H7 H(C[6a]C[5a,6a]C[6a]) +DYR H8 H(C[6a]C[5a,6a]C[6a]) +DYR H9 H(C[6a]C[6a]2) +DYR H10 H(C[6a]C[6a]2) +DYR H11 H(C[6a]C[6a]2) +DYR H12 H(CN[5a]CH) +DYR H13 H(CN[5a]CH) +DYR H14 H(NC[6a]C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DYR C25 N26 TRIPLE n 1.149 0.0200 1.149 0.0200 -DYR C20 C21 DOUBLE y 1.382 0.0100 1.382 0.0100 -DYR C20 C19 SINGLE y 1.392 0.0100 1.392 0.0100 -DYR C19 C25 SINGLE n 1.438 0.0100 1.438 0.0100 -DYR C21 C22 SINGLE y 1.376 0.0127 1.376 0.0127 -DYR C18 C19 DOUBLE y 1.410 0.0100 1.410 0.0100 -DYR C22 C23 DOUBLE y 1.383 0.0100 1.383 0.0100 -DYR C18 C23 SINGLE y 1.393 0.0106 1.393 0.0106 -DYR C18 N17 SINGLE n 1.413 0.0148 1.413 0.0148 -DYR C15 O16 DOUBLE n 1.229 0.0107 1.229 0.0107 -DYR C23 CL1 SINGLE n 1.734 0.0100 1.734 0.0100 -DYR C15 N17 SINGLE n 1.347 0.0100 1.347 0.0100 -DYR C15 C14 SINGLE n 1.518 0.0100 1.518 0.0100 -DYR C05 C06 DOUBLE y 1.376 0.0100 1.376 0.0100 -DYR C01 C06 SINGLE y 1.394 0.0106 1.394 0.0106 -DYR C04 C05 SINGLE y 1.391 0.0100 1.391 0.0100 -DYR C14 N07 SINGLE n 1.458 0.0102 1.458 0.0102 -DYR C01 C02 DOUBLE y 1.377 0.0100 1.377 0.0100 -DYR C04 N07 SINGLE y 1.386 0.0100 1.386 0.0100 -DYR C03 C04 DOUBLE y 1.409 0.0100 1.409 0.0100 -DYR C08 N07 SINGLE y 1.386 0.0100 1.386 0.0100 -DYR C02 C03 SINGLE y 1.394 0.0100 1.394 0.0100 -DYR C03 C09 SINGLE y 1.442 0.0100 1.442 0.0100 -DYR C08 C09 SINGLE y 1.409 0.0100 1.409 0.0100 -DYR C13 C08 DOUBLE y 1.391 0.0100 1.391 0.0100 -DYR C10 C09 DOUBLE y 1.394 0.0100 1.394 0.0100 -DYR C13 C12 SINGLE y 1.376 0.0100 1.376 0.0100 -DYR C10 C11 SINGLE y 1.377 0.0100 1.377 0.0100 -DYR C11 C12 DOUBLE y 1.394 0.0106 1.394 0.0106 -DYR C10 H1 SINGLE n 1.082 0.0130 0.942 0.0177 -DYR C13 H2 SINGLE n 1.082 0.0130 0.941 0.0184 -DYR C20 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -DYR C21 H4 SINGLE n 1.082 0.0130 0.944 0.0165 -DYR C22 H5 SINGLE n 1.082 0.0130 0.939 0.0138 -DYR C01 H6 SINGLE n 1.082 0.0130 0.944 0.0181 -DYR C02 H7 SINGLE n 1.082 0.0130 0.942 0.0177 -DYR C05 H8 SINGLE n 1.082 0.0130 0.941 0.0184 -DYR C06 H9 SINGLE n 1.082 0.0130 0.941 0.0181 -DYR C11 H10 SINGLE n 1.082 0.0130 0.944 0.0181 -DYR C12 H11 SINGLE n 1.082 0.0130 0.941 0.0181 -DYR C14 H12 SINGLE n 1.089 0.0100 0.973 0.0156 -DYR C14 H13 SINGLE n 1.089 0.0100 0.973 0.0156 -DYR N17 H14 SINGLE n 1.016 0.0100 0.874 0.0200 +DYR C25 N26 TRIPLE n 1.143 0.0104 1.143 0.0104 +DYR C20 C21 DOUBLE y 1.382 0.0121 1.382 0.0121 +DYR C20 C19 SINGLE y 1.403 0.0100 1.403 0.0100 +DYR C19 C25 SINGLE n 1.438 0.0100 1.438 0.0100 +DYR C21 C22 SINGLE y 1.376 0.0133 1.376 0.0133 +DYR C18 C19 DOUBLE y 1.402 0.0100 1.402 0.0100 +DYR C22 C23 DOUBLE y 1.383 0.0100 1.383 0.0100 +DYR C18 C23 SINGLE y 1.392 0.0103 1.392 0.0103 +DYR C18 N17 SINGLE n 1.409 0.0176 1.409 0.0176 +DYR C15 O16 DOUBLE n 1.229 0.0100 1.229 0.0100 +DYR C23 CL1 SINGLE n 1.734 0.0100 1.734 0.0100 +DYR C15 N17 SINGLE n 1.350 0.0105 1.350 0.0105 +DYR C15 C14 SINGLE n 1.518 0.0100 1.518 0.0100 +DYR C05 C06 DOUBLE y 1.377 0.0107 1.377 0.0107 +DYR C01 C06 SINGLE y 1.394 0.0115 1.394 0.0115 +DYR C04 C05 SINGLE y 1.391 0.0100 1.391 0.0100 +DYR C14 N07 SINGLE n 1.452 0.0100 1.452 0.0100 +DYR C01 C02 DOUBLE y 1.377 0.0100 1.377 0.0100 +DYR C04 N07 SINGLE y 1.386 0.0100 1.386 0.0100 +DYR C03 C04 DOUBLE y 1.409 0.0100 1.409 0.0100 +DYR C08 N07 SINGLE y 1.386 0.0100 1.386 0.0100 +DYR C02 C03 SINGLE y 1.393 0.0100 1.393 0.0100 +DYR C03 C09 SINGLE y 1.442 0.0100 1.442 0.0100 +DYR C08 C09 SINGLE y 1.409 0.0100 1.409 0.0100 +DYR C13 C08 DOUBLE y 1.391 0.0100 1.391 0.0100 +DYR C10 C09 DOUBLE y 1.393 0.0100 1.393 0.0100 +DYR C13 C12 SINGLE y 1.377 0.0107 1.377 0.0107 +DYR C10 C11 SINGLE y 1.377 0.0100 1.377 0.0100 +DYR C11 C12 DOUBLE y 1.394 0.0115 1.394 0.0115 +DYR C10 H1 SINGLE n 1.085 0.0150 0.941 0.0165 +DYR C13 H2 SINGLE n 1.085 0.0150 0.940 0.0157 +DYR C20 H3 SINGLE n 1.085 0.0150 0.944 0.0152 +DYR C21 H4 SINGLE n 1.085 0.0150 0.945 0.0100 +DYR C22 H5 SINGLE n 1.085 0.0150 0.939 0.0138 +DYR C01 H6 SINGLE n 1.085 0.0150 0.943 0.0167 +DYR C02 H7 SINGLE n 1.085 0.0150 0.941 0.0165 +DYR C05 H8 SINGLE n 1.085 0.0150 0.940 0.0157 +DYR C06 H9 SINGLE n 1.085 0.0150 0.941 0.0176 +DYR C11 H10 SINGLE n 1.085 0.0150 0.943 0.0167 +DYR C12 H11 SINGLE n 1.085 0.0150 0.941 0.0176 +DYR C14 H12 SINGLE n 1.092 0.0100 0.975 0.0152 +DYR C14 H13 SINGLE n 1.092 0.0100 0.975 0.0152 +DYR N17 H14 SINGLE n 1.013 0.0120 0.879 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -121,76 +167,77 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DYR C09 C10 C11 119.040 1.50 -DYR C09 C10 H1 120.379 1.50 -DYR C11 C10 H1 120.581 1.50 -DYR C08 C13 C12 117.564 1.50 -DYR C08 C13 H2 121.007 1.50 -DYR C12 C13 H2 121.429 1.50 -DYR O16 C15 N17 123.399 1.50 -DYR O16 C15 C14 121.794 1.50 -DYR N17 C15 C14 114.807 1.58 -DYR C21 C20 C19 119.913 1.50 -DYR C21 C20 H3 119.956 1.50 -DYR C19 C20 H3 120.131 1.50 -DYR C20 C21 C22 120.592 1.50 -DYR C20 C21 H4 119.779 1.50 -DYR C22 C21 H4 119.628 1.50 -DYR C21 C22 C23 119.550 1.50 -DYR C21 C22 H5 120.448 1.50 -DYR C23 C22 H5 120.002 1.50 -DYR C06 C01 C02 120.904 1.50 -DYR C06 C01 H6 119.396 1.50 -DYR C02 C01 H6 119.700 1.50 -DYR C01 C02 C03 119.040 1.50 -DYR C01 C02 H7 120.581 1.50 -DYR C03 C02 H7 120.379 1.50 -DYR C04 C03 C02 119.262 1.50 -DYR C04 C03 C09 106.833 1.50 -DYR C02 C03 C09 133.904 1.50 -DYR C05 C04 N07 129.122 1.50 -DYR C05 C04 C03 121.568 1.50 -DYR N07 C04 C03 109.310 1.50 -DYR C06 C05 C04 117.564 1.50 -DYR C06 C05 H8 121.429 1.50 -DYR C04 C05 H8 121.007 1.50 -DYR C05 C06 C01 121.662 1.50 -DYR C05 C06 H9 119.115 1.50 -DYR C01 C06 H9 119.223 1.50 -DYR N07 C08 C09 109.310 1.50 -DYR N07 C08 C13 129.122 1.50 -DYR C09 C08 C13 121.568 1.50 -DYR C03 C09 C08 106.833 1.50 -DYR C03 C09 C10 133.904 1.50 -DYR C08 C09 C10 119.262 1.50 -DYR C10 C11 C12 120.904 1.50 -DYR C10 C11 H10 119.700 1.50 -DYR C12 C11 H10 119.396 1.50 -DYR C13 C12 C11 121.662 1.50 -DYR C13 C12 H11 119.115 1.50 -DYR C11 C12 H11 119.223 1.50 -DYR C15 C14 N07 112.772 1.96 -DYR C15 C14 H12 109.365 1.50 -DYR C15 C14 H13 109.365 1.50 -DYR N07 C14 H12 108.856 1.50 -DYR N07 C14 H13 108.856 1.50 -DYR H12 C14 H13 108.085 1.50 -DYR C19 C18 C23 119.559 1.50 -DYR C19 C18 N17 118.969 1.50 -DYR C23 C18 N17 121.472 1.50 -DYR C20 C19 C25 120.235 1.50 -DYR C20 C19 C18 120.125 1.50 -DYR C25 C19 C18 119.641 2.08 -DYR C22 C23 C18 120.262 1.59 -DYR C22 C23 CL1 119.475 1.50 -DYR C18 C23 CL1 120.263 1.53 -DYR N26 C25 C19 177.968 1.50 -DYR C14 N07 C04 125.430 2.73 -DYR C14 N07 C08 125.430 2.73 -DYR C04 N07 C08 108.363 1.50 -DYR C18 N17 C15 126.641 2.46 -DYR C18 N17 H14 116.489 2.05 -DYR C15 N17 H14 116.870 1.95 +DYR C09 C10 C11 119.015 1.50 +DYR C09 C10 H1 120.415 1.50 +DYR C11 C10 H1 120.572 1.50 +DYR C08 C13 C12 117.564 1.50 +DYR C08 C13 H2 121.110 1.50 +DYR C12 C13 H2 121.326 1.50 +DYR O16 C15 N17 123.678 1.84 +DYR O16 C15 C14 121.455 3.00 +DYR N17 C15 C14 114.867 2.31 +DYR C21 C20 C19 119.924 1.50 +DYR C21 C20 H3 119.872 1.50 +DYR C19 C20 H3 120.205 1.50 +DYR C20 C21 C22 120.592 1.50 +DYR C20 C21 H4 119.782 1.50 +DYR C22 C21 H4 119.626 1.50 +DYR C21 C22 C23 119.538 1.50 +DYR C21 C22 H5 120.480 1.50 +DYR C23 C22 H5 119.980 1.50 +DYR C06 C01 C02 120.917 1.50 +DYR C06 C01 H6 119.429 1.50 +DYR C02 C01 H6 119.655 1.50 +DYR C01 C02 C03 119.015 1.50 +DYR C01 C02 H7 120.572 1.50 +DYR C03 C02 H7 120.415 1.50 +DYR C04 C03 C02 119.367 1.50 +DYR C04 C03 C09 106.678 1.50 +DYR C02 C03 C09 133.955 1.50 +DYR C05 C04 N07 129.383 1.50 +DYR C05 C04 C03 121.543 1.50 +DYR N07 C04 C03 109.074 1.50 +DYR C06 C05 C04 117.564 1.50 +DYR C06 C05 H8 121.326 1.50 +DYR C04 C05 H8 121.110 1.50 +DYR C05 C06 C01 121.592 1.50 +DYR C05 C06 H9 119.145 1.50 +DYR C01 C06 H9 119.263 1.50 +DYR N07 C08 C09 109.074 1.50 +DYR N07 C08 C13 129.383 1.50 +DYR C09 C08 C13 121.543 1.50 +DYR C03 C09 C08 106.678 1.50 +DYR C03 C09 C10 133.955 1.50 +DYR C08 C09 C10 119.367 1.50 +DYR C10 C11 C12 120.917 1.50 +DYR C10 C11 H10 119.655 1.50 +DYR C12 C11 H10 119.429 1.50 +DYR C13 C12 C11 121.592 1.50 +DYR C13 C12 H11 119.145 1.50 +DYR C11 C12 H11 119.263 1.50 +DYR C15 C14 N07 112.739 2.65 +DYR C15 C14 H12 109.259 1.50 +DYR C15 C14 H13 109.259 1.50 +DYR N07 C14 H12 108.698 1.50 +DYR N07 C14 H13 108.698 1.50 +DYR H12 C14 H13 108.006 1.50 +DYR C19 C18 C23 119.580 1.90 +DYR C19 C18 N17 119.089 1.50 +DYR C23 C18 N17 121.332 2.21 +DYR C20 C19 C25 120.292 1.50 +DYR C20 C19 C18 120.029 2.09 +DYR C25 C19 C18 119.679 3.00 +DYR C22 C23 C18 120.340 2.48 +DYR C22 C23 CL1 119.394 1.50 +DYR C18 C23 CL1 120.266 2.37 +DYR N26 C25 C19 180.000 3.00 +DYR C14 N07 C04 125.752 1.50 +DYR C14 N07 C08 125.752 1.50 +DYR C04 N07 C08 108.497 1.50 +DYR C18 N17 C15 126.690 3.00 +DYR C18 N17 H14 116.511 3.00 +DYR C15 N17 H14 116.799 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -201,103 +248,140 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DYR const_35 C03 C09 C10 C11 180.000 10.0 2 -DYR const_81 C09 C10 C11 C12 0.000 10.0 2 -DYR const_sp2_sp2_5 C04 C05 C06 C01 0.000 5.0 2 -DYR const_29 N07 C08 C09 C03 0.000 10.0 2 -DYR const_26 C09 C08 N07 C14 180.000 10.0 2 -DYR const_45 C10 C11 C12 C13 0.000 10.0 2 -DYR sp2_sp3_8 C04 N07 C14 C15 -90.000 10.0 6 -DYR const_68 N17 C18 C19 C25 0.000 10.0 2 -DYR const_64 N17 C18 C23 CL1 0.000 10.0 2 -DYR sp2_sp2_1 C19 C18 N17 C15 180.000 5.0 2 -DYR other_tor_1 N26 C25 C19 C20 90.000 10.0 1 -DYR const_39 N07 C08 C13 C12 180.000 10.0 2 -DYR const_41 C11 C12 C13 C08 0.000 10.0 2 -DYR sp2_sp3_2 O16 C15 C14 N07 120.000 10.0 6 -DYR sp2_sp2_7 O16 C15 N17 C18 0.000 5.0 2 -DYR const_71 C25 C19 C20 C21 180.000 10.0 2 -DYR const_49 C19 C20 C21 C22 0.000 10.0 2 -DYR const_53 C20 C21 C22 C23 0.000 10.0 2 -DYR const_58 C21 C22 C23 CL1 180.000 10.0 2 -DYR const_sp2_sp2_1 C02 C01 C06 C05 0.000 5.0 2 -DYR const_73 C06 C01 C02 C03 0.000 10.0 2 -DYR const_17 C01 C02 C03 C04 0.000 10.0 2 -DYR const_77 C04 C03 C09 C08 0.000 10.0 2 -DYR const_13 C02 C03 C04 C05 0.000 10.0 2 -DYR const_11 N07 C04 C05 C06 180.000 10.0 2 -DYR const_24 C05 C04 N07 C14 0.000 10.0 2 +DYR const_0 C03 C09 C10 C11 180.000 0.0 1 +DYR const_1 C09 C10 C11 C12 0.000 0.0 1 +DYR const_2 C04 C05 C06 C01 0.000 0.0 1 +DYR const_3 N07 C08 C09 C03 0.000 0.0 1 +DYR const_4 C09 C08 N07 C14 180.000 0.0 1 +DYR const_5 C10 C11 C12 C13 0.000 0.0 1 +DYR sp2_sp3_1 C04 N07 C14 C15 -90.000 20.0 6 +DYR const_6 N17 C18 C19 C25 0.000 0.0 1 +DYR const_7 N17 C18 C23 CL1 0.000 0.0 1 +DYR sp2_sp2_1 C19 C18 N17 C15 180.000 5.0 2 +DYR const_8 N07 C08 C13 C12 180.000 0.0 1 +DYR const_9 C11 C12 C13 C08 0.000 0.0 1 +DYR sp2_sp3_2 O16 C15 C14 N07 120.000 20.0 6 +DYR sp2_sp2_2 O16 C15 N17 C18 0.000 5.0 2 +DYR const_10 C25 C19 C20 C21 180.000 0.0 1 +DYR const_11 C19 C20 C21 C22 0.000 0.0 1 +DYR const_12 C20 C21 C22 C23 0.000 0.0 1 +DYR const_13 C21 C22 C23 CL1 180.000 0.0 1 +DYR const_14 C02 C01 C06 C05 0.000 0.0 1 +DYR const_15 C06 C01 C02 C03 0.000 0.0 1 +DYR const_16 C01 C02 C03 C04 0.000 0.0 1 +DYR const_17 C04 C03 C09 C08 0.000 0.0 1 +DYR const_18 C02 C03 C04 C05 0.000 0.0 1 +DYR const_19 N07 C04 C05 C06 180.000 0.0 1 +DYR const_20 C05 C04 N07 C14 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DYR plan-1 C02 0.020 -DYR plan-1 C03 0.020 -DYR plan-1 C04 0.020 -DYR plan-1 C05 0.020 -DYR plan-1 C08 0.020 -DYR plan-1 C09 0.020 -DYR plan-1 C10 0.020 -DYR plan-1 C11 0.020 -DYR plan-1 C12 0.020 -DYR plan-1 C13 0.020 -DYR plan-1 C14 0.020 -DYR plan-1 H1 0.020 -DYR plan-1 H10 0.020 -DYR plan-1 H11 0.020 -DYR plan-1 H2 0.020 -DYR plan-1 N07 0.020 -DYR plan-2 C01 0.020 -DYR plan-2 C02 0.020 -DYR plan-2 C03 0.020 -DYR plan-2 C04 0.020 -DYR plan-2 C05 0.020 -DYR plan-2 C06 0.020 -DYR plan-2 C09 0.020 -DYR plan-2 H6 0.020 -DYR plan-2 H7 0.020 -DYR plan-2 H8 0.020 -DYR plan-2 H9 0.020 -DYR plan-2 N07 0.020 -DYR plan-3 C18 0.020 -DYR plan-3 C19 0.020 -DYR plan-3 C20 0.020 -DYR plan-3 C21 0.020 -DYR plan-3 C22 0.020 -DYR plan-3 C23 0.020 -DYR plan-3 C25 0.020 -DYR plan-3 CL1 0.020 -DYR plan-3 H3 0.020 -DYR plan-3 H4 0.020 -DYR plan-3 H5 0.020 -DYR plan-3 N17 0.020 -DYR plan-4 C14 0.020 -DYR plan-4 C15 0.020 -DYR plan-4 N17 0.020 -DYR plan-4 O16 0.020 -DYR plan-5 C15 0.020 -DYR plan-5 C18 0.020 -DYR plan-5 H14 0.020 -DYR plan-5 N17 0.020 +DYR plan-1 C03 0.020 +DYR plan-1 C08 0.020 +DYR plan-1 C09 0.020 +DYR plan-1 C10 0.020 +DYR plan-1 C11 0.020 +DYR plan-1 C12 0.020 +DYR plan-1 C13 0.020 +DYR plan-1 H1 0.020 +DYR plan-1 H10 0.020 +DYR plan-1 H11 0.020 +DYR plan-1 H2 0.020 +DYR plan-1 N07 0.020 +DYR plan-2 C01 0.020 +DYR plan-2 C02 0.020 +DYR plan-2 C03 0.020 +DYR plan-2 C04 0.020 +DYR plan-2 C05 0.020 +DYR plan-2 C06 0.020 +DYR plan-2 C09 0.020 +DYR plan-2 H6 0.020 +DYR plan-2 H7 0.020 +DYR plan-2 H8 0.020 +DYR plan-2 H9 0.020 +DYR plan-2 N07 0.020 +DYR plan-3 C02 0.020 +DYR plan-3 C03 0.020 +DYR plan-3 C04 0.020 +DYR plan-3 C05 0.020 +DYR plan-3 C08 0.020 +DYR plan-3 C09 0.020 +DYR plan-3 C10 0.020 +DYR plan-3 C13 0.020 +DYR plan-3 C14 0.020 +DYR plan-3 N07 0.020 +DYR plan-4 C18 0.020 +DYR plan-4 C19 0.020 +DYR plan-4 C20 0.020 +DYR plan-4 C21 0.020 +DYR plan-4 C22 0.020 +DYR plan-4 C23 0.020 +DYR plan-4 C25 0.020 +DYR plan-4 CL1 0.020 +DYR plan-4 H3 0.020 +DYR plan-4 H4 0.020 +DYR plan-4 H5 0.020 +DYR plan-4 N17 0.020 +DYR plan-5 C14 0.020 +DYR plan-5 C15 0.020 +DYR plan-5 N17 0.020 +DYR plan-5 O16 0.020 +DYR plan-6 C15 0.020 +DYR plan-6 C18 0.020 +DYR plan-6 H14 0.020 +DYR plan-6 N17 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DYR ring-1 C10 YES +DYR ring-1 C13 YES +DYR ring-1 C08 YES +DYR ring-1 C09 YES +DYR ring-1 C11 YES +DYR ring-1 C12 YES +DYR ring-2 C01 YES +DYR ring-2 C02 YES +DYR ring-2 C03 YES +DYR ring-2 C04 YES +DYR ring-2 C05 YES +DYR ring-2 C06 YES +DYR ring-3 C03 YES +DYR ring-3 C04 YES +DYR ring-3 C08 YES +DYR ring-3 C09 YES +DYR ring-3 N07 YES +DYR ring-4 C20 YES +DYR ring-4 C21 YES +DYR ring-4 C22 YES +DYR ring-4 C18 YES +DYR ring-4 C19 YES +DYR ring-4 C23 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -DYR InChI InChI 1.03 InChI=1S/C21H14ClN3O/c22-17-9-5-6-14(12-23)21(17)24-20(26)13-25-18-10-3-1-7-15(18)16-8-2-4-11-19(16)25/h1-11H,13H2,(H,24,26) -DYR InChIKey InChI 1.03 ZDAKKNHUWVTCRS-UHFFFAOYSA-N -DYR SMILES_CANONICAL CACTVS 3.385 Clc1cccc(C#N)c1NC(=O)Cn2c3ccccc3c4ccccc24 -DYR SMILES CACTVS 3.385 Clc1cccc(C#N)c1NC(=O)Cn2c3ccccc3c4ccccc24 -DYR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1ccc2c(c1)c3ccccc3n2CC(=O)Nc4c(cccc4Cl)C#N -DYR SMILES "OpenEye OEToolkits" 2.0.7 c1ccc2c(c1)c3ccccc3n2CC(=O)Nc4c(cccc4Cl)C#N +DYR InChI InChI 1.03 "InChI=1S/C21H14ClN3O/c22-17-9-5-6-14(12-23)21(17)24-20(26)13-25-18-10-3-1-7-15(18)16-8-2-4-11-19(16)25/h1-11H,13H2,(H,24,26)" +DYR InChIKey InChI 1.03 ZDAKKNHUWVTCRS-UHFFFAOYSA-N +DYR SMILES_CANONICAL CACTVS 3.385 "Clc1cccc(C#N)c1NC(=O)Cn2c3ccccc3c4ccccc24" +DYR SMILES CACTVS 3.385 "Clc1cccc(C#N)c1NC(=O)Cn2c3ccccc3c4ccccc24" +DYR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c3ccccc3n2CC(=O)Nc4c(cccc4Cl)C#N" +DYR SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c3ccccc3n2CC(=O)Nc4c(cccc4Cl)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DYR acedrg 243 "dictionary generator" -DYR acedrg_database 11 "data source" -DYR rdkit 2017.03.2 "Chemoinformatics tool" -DYR refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DYR acedrg 326 "dictionary generator" +DYR acedrg_database 12 "data source" +DYR rdkit 2023.03.3 "Chemoinformatics tool" +DYR servalcat 0.4.120 'optimization tool' diff --git a/d/DZ6.cif b/d/DZ6.cif index 33d52811e..7a6facd55 100644 --- a/d/DZ6.cif +++ b/d/DZ6.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,196 +7,284 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DZ6 DZ6 3-[2-[6-(4-aminophenyl)imidazo[1,2-a]pyrazin-3-yl]ethynyl]-2-methyl-~{N}-[3-(4-methylpiperazin-1-yl)-5-propan-2-yl-phenyl]benzamide NON-POLYMER 81 44 . -# +DZ6 DZ6 "3-[2-[6-(4-aminophenyl)imidazo[1,2-a]pyrazin-3-yl]ethynyl]-2-methyl-~{N}-[3-(4-methylpiperazin-1-yl)-5-propan-2-yl-phenyl]benzamide" NON-POLYMER 81 44 . + data_comp_DZ6 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DZ6 CBN C CH2 0 -18.827 -12.459 14.362 -DZ6 CBO C CH2 0 -19.938 -12.981 15.252 -DZ6 NBP N NT 0 -19.982 -12.326 16.565 -DZ6 CBS C CH3 0 -21.270 -12.534 17.232 -DZ6 CBQ C CH2 0 -19.686 -10.899 16.429 -DZ6 CBR C CH2 0 -18.255 -10.684 15.992 -DZ6 NBM N NR6 0 -17.770 -11.760 15.113 -DZ6 CBE C CR6 0 -16.408 -12.029 14.955 -DZ6 CBD C CR16 0 -15.913 -13.346 14.970 -DZ6 CBF C CR16 0 -15.508 -10.961 14.781 -DZ6 CBG C CR6 0 -14.144 -11.190 14.622 -DZ6 CBI C CH1 0 -13.186 -10.021 14.441 -DZ6 CBK C CH3 0 -13.477 -9.224 13.166 -DZ6 CBJ C CH3 0 -13.164 -9.106 15.668 -DZ6 CBH C CR16 0 -13.672 -12.501 14.635 -DZ6 CBC C CR6 0 -14.550 -13.581 14.809 -DZ6 NBA N NH1 0 -14.013 -14.890 14.814 -DZ6 CAZ C C 0 -13.042 -15.370 15.635 -DZ6 OBB O O 0 -12.583 -14.728 16.574 -DZ6 CAW C CR6 0 -12.557 -16.766 15.360 -DZ6 CAX C CR6 0 -11.215 -17.047 14.995 -DZ6 CAY C CH3 0 -10.215 -15.915 14.844 -DZ6 CAV C CR16 0 -13.474 -17.821 15.503 -DZ6 CAU C CR16 0 -13.087 -19.129 15.276 -DZ6 CAT C CR16 0 -11.782 -19.412 14.912 -DZ6 CAS C CR6 0 -10.837 -18.391 14.766 -DZ6 CAR C CSP 0 -9.495 -18.752 14.391 -DZ6 CAQ C CSP 0 -8.373 -19.088 14.143 -DZ6 CAP C CR5 0 -7.026 -19.476 13.906 -DZ6 CAO C CR15 0 -6.513 -20.728 13.671 -DZ6 NAN N NRD5 0 -5.151 -20.646 13.489 -DZ6 CAK C CR56 0 -4.834 -19.359 13.610 -DZ6 CAJ C CR16 0 -3.596 -18.700 13.520 -DZ6 NAI N NRD6 0 -3.507 -17.376 13.675 -DZ6 NAL N NR5 0 -5.966 -18.600 13.868 -DZ6 CAM C CR16 0 -5.870 -17.226 14.034 -DZ6 CAH C CR6 0 -4.614 -16.634 13.932 -DZ6 CAD C CR6 0 -4.403 -15.168 14.089 -DZ6 CAC C CR16 0 -3.276 -14.659 14.736 -DZ6 CAB C CR16 0 -3.079 -13.296 14.882 -DZ6 CAA C CR6 0 -4.016 -12.384 14.380 -DZ6 NAG N NH2 0 -3.827 -11.029 14.522 -DZ6 CAF C CR16 0 -5.149 -12.887 13.731 -DZ6 CAE C CR16 0 -5.332 -14.252 13.591 -DZ6 H1 H H 0 -18.438 -13.209 13.867 -DZ6 H2 H H 0 -19.211 -11.840 13.706 -DZ6 H3 H H 0 -20.795 -12.848 14.798 -DZ6 H4 H H 0 -19.817 -13.943 15.381 -DZ6 H6 H H 0 -21.903 -11.847 16.951 -DZ6 H7 H H 0 -21.146 -12.481 18.198 -DZ6 H8 H H 0 -21.625 -13.412 17.001 -DZ6 H9 H H 0 -19.830 -10.453 17.288 -DZ6 H10 H H 0 -20.293 -10.497 15.776 -DZ6 H11 H H 0 -17.681 -10.633 16.785 -DZ6 H12 H H 0 -18.189 -9.828 15.519 -DZ6 H13 H H 0 -16.510 -14.072 15.083 -DZ6 H14 H H 0 -15.824 -10.078 14.771 -DZ6 H15 H H 0 -12.274 -10.403 14.345 -DZ6 H16 H H 0 -13.920 -9.796 12.516 -DZ6 H17 H H 0 -12.640 -8.900 12.790 -DZ6 H18 H H 0 -14.052 -8.466 13.369 -DZ6 H19 H H 0 -13.290 -9.638 16.474 -DZ6 H20 H H 0 -13.877 -8.447 15.605 -DZ6 H21 H H 0 -12.306 -8.650 15.716 -DZ6 H22 H H 0 -12.750 -12.662 14.530 -DZ6 H23 H H 0 -14.349 -15.440 14.219 -DZ6 H24 H H 0 -9.348 -16.256 14.576 -DZ6 H25 H H 0 -10.123 -15.450 15.691 -DZ6 H26 H H 0 -10.532 -15.292 14.170 -DZ6 H27 H H 0 -14.364 -17.636 15.749 -DZ6 H28 H H 0 -13.714 -19.830 15.369 -DZ6 H29 H H 0 -11.528 -20.306 14.760 -DZ6 H30 H H 0 -7.000 -21.534 13.636 -DZ6 H31 H H 0 -2.810 -19.199 13.345 -DZ6 H32 H H 0 -6.636 -16.706 14.208 -DZ6 H33 H H 0 -2.630 -15.252 15.084 -DZ6 H34 H H 0 -2.310 -12.976 15.322 -DZ6 H35 H H 0 -4.514 -10.486 14.479 -DZ6 H36 H H 0 -3.020 -10.712 14.655 -DZ6 H37 H H 0 -5.790 -12.288 13.387 -DZ6 H38 H H 0 -6.105 -14.565 13.149 +DZ6 CBN C1 C CH2 0 -18.979 -13.044 14.506 +DZ6 CBO C2 C CH2 0 -20.134 -13.139 15.488 +DZ6 NBP N1 N N30 0 -19.964 -12.224 16.639 +DZ6 CBS C3 C CH3 0 -21.057 -12.363 17.632 +DZ6 CBQ C4 C CH2 0 -19.792 -10.822 16.198 +DZ6 CBR C5 C CH2 0 -18.705 -10.681 15.149 +DZ6 NBM N2 N NH0 0 -18.010 -11.970 14.867 +DZ6 CBE C6 C CR6 0 -16.526 -12.144 14.932 +DZ6 CBD C7 C CR16 0 -15.897 -13.403 14.961 +DZ6 CBF C8 C CR16 0 -15.648 -11.041 14.871 +DZ6 CBG C9 C CR6 0 -14.264 -11.172 14.912 +DZ6 CBI C10 C CH1 0 -13.343 -9.948 14.868 +DZ6 CBK C11 C CH3 0 -13.390 -9.236 13.506 +DZ6 CBJ C12 C CH3 0 -13.549 -8.956 16.026 +DZ6 CBH C13 C CR16 0 -13.709 -12.439 14.973 +DZ6 CBC C14 C CR6 0 -14.519 -13.577 15.053 +DZ6 NBA N3 N NH1 0 -13.982 -14.895 15.071 +DZ6 CAZ C15 C C 0 -12.791 -15.368 15.552 +DZ6 OBB O1 O O 0 -12.108 -14.695 16.318 +DZ6 CAW C16 C CR6 0 -12.377 -16.782 15.206 +DZ6 CAX C17 C CR6 0 -11.029 -17.162 14.985 +DZ6 CAY C18 C CH3 0 -9.902 -16.146 14.922 +DZ6 CAV C19 C CR16 0 -13.350 -17.780 15.257 +DZ6 CAU C20 C CR16 0 -13.053 -19.100 14.989 +DZ6 CAT C21 C CR16 0 -11.758 -19.470 14.712 +DZ6 CAS C22 C CR6 0 -10.742 -18.514 14.692 +DZ6 CAR C23 C CSP 0 -9.414 -18.973 14.395 +DZ6 CAQ C24 C CSP 0 -8.282 -19.294 14.169 +DZ6 CAP C25 C CR5 0 -6.915 -19.603 13.922 +DZ6 CAO C26 C CR15 0 -6.338 -20.822 13.704 +DZ6 NAN N4 N N20 0 -5.013 -20.702 13.511 +DZ6 CAK C27 C CR56 0 -4.739 -19.361 13.612 +DZ6 CAJ C28 C CR16 0 -3.549 -18.661 13.502 +DZ6 NAI N5 N N20 0 -3.504 -17.316 13.637 +DZ6 NAL N6 N NH0 0 -5.909 -18.661 13.867 +DZ6 CAM C29 C CR16 0 -5.875 -17.287 14.009 +DZ6 CAH C30 C CR6 0 -4.634 -16.581 13.889 +DZ6 CAD C31 C CR6 0 -4.414 -15.102 14.010 +DZ6 CAC C32 C CR16 0 -3.137 -14.549 13.894 +DZ6 CAB C33 C CR16 0 -2.934 -13.192 14.004 +DZ6 CAA C34 C CR6 0 -3.999 -12.320 14.231 +DZ6 NAG N7 N NH2 0 -3.794 -10.953 14.341 +DZ6 CAF C35 C CR16 0 -5.276 -12.869 14.345 +DZ6 CAE C36 C CR16 0 -5.478 -14.226 14.236 +DZ6 H1 H1 H H 0 -19.338 -12.864 13.611 +DZ6 H2 H2 H H 0 -18.530 -13.908 14.469 +DZ6 H3 H3 H H 0 -20.195 -14.066 15.814 +DZ6 H4 H4 H H 0 -20.973 -12.930 15.017 +DZ6 H6 H6 H H 0 -21.920 -12.128 17.221 +DZ6 H7 H7 H H 0 -20.890 -11.769 18.396 +DZ6 H8 H8 H H 0 -21.096 -13.290 17.954 +DZ6 H9 H9 H H 0 -19.557 -10.264 16.973 +DZ6 H10 H10 H H 0 -20.639 -10.482 15.828 +DZ6 H11 H11 H H 0 -18.067 -10.014 15.462 +DZ6 H12 H12 H H 0 -19.103 -10.340 14.319 +DZ6 H13 H13 H H 0 -16.440 -14.172 15.009 +DZ6 H14 H14 H H 0 -16.002 -10.165 14.822 +DZ6 H15 H15 H H 0 -12.419 -10.298 14.967 +DZ6 H16 H16 H H 0 -12.687 -8.565 13.461 +DZ6 H17 H17 H H 0 -14.255 -8.808 13.387 +DZ6 H18 H18 H H 0 -13.255 -9.888 12.797 +DZ6 H19 H19 H H 0 -13.524 -9.436 16.871 +DZ6 H20 H20 H H 0 -14.411 -8.514 15.933 +DZ6 H21 H21 H H 0 -12.841 -8.288 16.017 +DZ6 H22 H22 H H 0 -12.775 -12.540 14.999 +DZ6 H23 H23 H H 0 -14.497 -15.462 14.658 +DZ6 H24 H24 H H 0 -9.039 -16.588 14.928 +DZ6 H25 H25 H H 0 -9.939 -15.557 15.690 +DZ6 H26 H26 H H 0 -9.983 -15.619 14.109 +DZ6 H27 H27 H H 0 -14.242 -17.548 15.443 +DZ6 H28 H28 H H 0 -13.740 -19.753 15.002 +DZ6 H29 H29 H H 0 -11.555 -20.374 14.534 +DZ6 H30 H30 H H 0 -6.808 -21.643 13.689 +DZ6 H31 H31 H H 0 -2.756 -19.136 13.330 +DZ6 H32 H32 H H 0 -6.678 -16.831 14.185 +DZ6 H33 H33 H H 0 -2.402 -15.099 13.743 +DZ6 H34 H34 H H 0 -2.063 -12.842 13.924 +DZ6 H35 H35 H H 0 -4.476 -10.412 14.485 +DZ6 H36 H36 H H 0 -2.982 -10.617 14.267 +DZ6 H37 H37 H H 0 -6.009 -12.298 14.499 +DZ6 H38 H38 H H 0 -6.344 -14.555 14.317 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DZ6 CBN C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>} +DZ6 CBO C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +DZ6 NBP N[6](C[6]C[6]HH)2(CH3){1|N<3>,4|H<1>} +DZ6 CBS C(N[6]C[6]2)(H)3 +DZ6 CBQ C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +DZ6 CBR C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>} +DZ6 NBM N[6](C[6a]C[6a]2)(C[6]C[6]HH)2{1|N<3>,2|C<3>,6|H<1>} +DZ6 CBE C[6a](C[6a]C[6a]H)2(N[6]C[6]2){1|C<3>,1|N<3>,3|C<4>,4|H<1>} +DZ6 CBD C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]N)(H){1|C<3>,2|C<4>,2|H<1>} +DZ6 CBF C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]C)(H){1|C<3>,2|C<4>,2|H<1>} +DZ6 CBG C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|N<3>} +DZ6 CBI C(C[6a]C[6a]2)(CH3)2(H) +DZ6 CBK C(CC[6a]CH)(H)3 +DZ6 CBJ C(CC[6a]CH)(H)3 +DZ6 CBH C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +DZ6 CBC C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|C<4>,1|N<3>} +DZ6 NBA N(C[6a]C[6a]2)(CC[6a]O)(H) +DZ6 CAZ C(C[6a]C[6a]2)(NC[6a]H)(O) +DZ6 OBB O(CC[6a]N) +DZ6 CAW C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CNO){1|C<2>,1|C<3>,1|H<1>} +DZ6 CAX C[6a](C[6a]C[6a]C)2(CH3){1|C<3>,2|H<1>} +DZ6 CAY C(C[6a]C[6a]2)(H)3 +DZ6 CAV C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +DZ6 CAU C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|C<3>} +DZ6 CAT C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +DZ6 CAS C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC){1|H<1>,2|C<3>} +DZ6 CAR C(C[6a]C[6a]2)(CC[5a]) +DZ6 CAQ C(C[5a]N[5a,6]C[5a])(CC[6a]) +DZ6 CAP C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CC){1|H<1>,2|C<3>} +DZ6 CAO C[5a](C[5a]N[5a,6]C)(N[5a]C[5a,6])(H){2|C<3>} +DZ6 NAN N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|C<3>,1|H<1>,1|N<2>} +DZ6 CAK C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a])(C[6]N[6]H){1|C<2>,1|C<3>,2|H<1>} +DZ6 CAJ C[6](C[5a,6]N[5a,6]N[5a])(N[6]C[6])(H){4|C<3>} +DZ6 NAI N[6](C[6]C[6a]C[6])(C[6]C[5a,6]H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +DZ6 NAL N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]H){1|C<3>,1|N<2>,2|H<1>} +DZ6 CAM C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]N[6])(H){1|C<2>,1|N<2>,4|C<3>} +DZ6 CAH C[6](C[6]N[5a,6]H)(C[6a]C[6a]2)(N[6]C[6]){3|H<1>,4|C<3>} +DZ6 CAD C[6a](C[6]C[6]N[6])(C[6a]C[6a]H)2{1|N<3>,2|C<3>,3|H<1>} +DZ6 CAC C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +DZ6 CAB C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +DZ6 CAA C[6a](C[6a]C[6a]H)2(NHH){1|C<3>,2|H<1>} +DZ6 NAG N(C[6a]C[6a]2)(H)2 +DZ6 CAF C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +DZ6 CAE C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +DZ6 H1 H(C[6]C[6]N[6]H) +DZ6 H2 H(C[6]C[6]N[6]H) +DZ6 H3 H(C[6]C[6]N[6]H) +DZ6 H4 H(C[6]C[6]N[6]H) +DZ6 H6 H(CN[6]HH) +DZ6 H7 H(CN[6]HH) +DZ6 H8 H(CN[6]HH) +DZ6 H9 H(C[6]C[6]N[6]H) +DZ6 H10 H(C[6]C[6]N[6]H) +DZ6 H11 H(C[6]C[6]N[6]H) +DZ6 H12 H(C[6]C[6]N[6]H) +DZ6 H13 H(C[6a]C[6a]2) +DZ6 H14 H(C[6a]C[6a]2) +DZ6 H15 H(CC[6a]CC) +DZ6 H16 H(CCHH) +DZ6 H17 H(CCHH) +DZ6 H18 H(CCHH) +DZ6 H19 H(CCHH) +DZ6 H20 H(CCHH) +DZ6 H21 H(CCHH) +DZ6 H22 H(C[6a]C[6a]2) +DZ6 H23 H(NC[6a]C) +DZ6 H24 H(CC[6a]HH) +DZ6 H25 H(CC[6a]HH) +DZ6 H26 H(CC[6a]HH) +DZ6 H27 H(C[6a]C[6a]2) +DZ6 H28 H(C[6a]C[6a]2) +DZ6 H29 H(C[6a]C[6a]2) +DZ6 H30 H(C[5a]C[5a]N[5a]) +DZ6 H31 H(C[6]C[5a,6]N[6]) +DZ6 H32 H(C[6]N[5a,6]C[6]) +DZ6 H33 H(C[6a]C[6a]2) +DZ6 H34 H(C[6a]C[6a]2) +DZ6 H35 H(NC[6a]H) +DZ6 H36 H(NC[6a]H) +DZ6 H37 H(C[6a]C[6a]2) +DZ6 H38 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DZ6 CBN CBO SINGLE n 1.511 0.0100 1.511 0.0100 -DZ6 CBN NBM SINGLE n 1.467 0.0100 1.467 0.0100 -DZ6 CBO NBP SINGLE n 1.462 0.0100 1.462 0.0100 -DZ6 NBP CBS SINGLE n 1.462 0.0100 1.462 0.0100 -DZ6 NBP CBQ SINGLE n 1.462 0.0100 1.462 0.0100 -DZ6 CBQ CBR SINGLE n 1.511 0.0100 1.511 0.0100 -DZ6 CBR NBM SINGLE n 1.467 0.0100 1.467 0.0100 -DZ6 CBE CBD DOUBLE y 1.398 0.0122 1.398 0.0122 -DZ6 CBE CBF SINGLE y 1.402 0.0100 1.402 0.0100 -DZ6 CBD CBC SINGLE y 1.388 0.0100 1.388 0.0100 -DZ6 CBF CBG DOUBLE y 1.389 0.0100 1.389 0.0100 -DZ6 CBG CBI SINGLE n 1.520 0.0100 1.520 0.0100 -DZ6 CBG CBH SINGLE y 1.388 0.0109 1.388 0.0109 -DZ6 CBI CBK SINGLE n 1.527 0.0115 1.527 0.0115 -DZ6 CBI CBJ SINGLE n 1.527 0.0115 1.527 0.0115 -DZ6 CBH CBC DOUBLE y 1.400 0.0100 1.400 0.0100 -DZ6 CBC NBA SINGLE n 1.411 0.0105 1.411 0.0105 -DZ6 NBA CAZ SINGLE n 1.351 0.0126 1.351 0.0126 -DZ6 CAZ OBB DOUBLE n 1.226 0.0100 1.226 0.0100 -DZ6 CAZ CAW SINGLE n 1.498 0.0104 1.498 0.0104 -DZ6 CAW CAX DOUBLE y 1.406 0.0121 1.406 0.0121 -DZ6 CAW CAV SINGLE y 1.400 0.0131 1.400 0.0131 -DZ6 CAX CAY SINGLE n 1.512 0.0100 1.512 0.0100 -DZ6 CAX CAS SINGLE y 1.403 0.0100 1.403 0.0100 -DZ6 CAV CAU DOUBLE y 1.381 0.0104 1.381 0.0104 -DZ6 CAU CAT SINGLE y 1.382 0.0100 1.382 0.0100 -DZ6 CAT CAS DOUBLE y 1.395 0.0100 1.395 0.0100 -DZ6 CAS CAR SINGLE n 1.437 0.0100 1.437 0.0100 -DZ6 CAR CAQ TRIPLE n 1.196 0.0144 1.196 0.0144 -DZ6 CAQ CAP SINGLE n 1.421 0.0102 1.421 0.0102 -DZ6 CAP CAO DOUBLE y 1.371 0.0200 1.371 0.0200 -DZ6 CAP NAL SINGLE y 1.380 0.0146 1.380 0.0146 -DZ6 CAO NAN SINGLE y 1.372 0.0125 1.372 0.0125 -DZ6 NAN CAK DOUBLE y 1.330 0.0100 1.330 0.0100 -DZ6 CAK CAJ SINGLE y 1.393 0.0200 1.393 0.0200 -DZ6 CAK NAL SINGLE y 1.389 0.0100 1.389 0.0100 -DZ6 CAJ NAI DOUBLE y 1.329 0.0100 1.329 0.0100 -DZ6 NAI CAH SINGLE y 1.344 0.0127 1.344 0.0127 -DZ6 NAL CAM SINGLE y 1.387 0.0200 1.387 0.0200 -DZ6 CAM CAH DOUBLE y 1.385 0.0118 1.385 0.0118 -DZ6 CAH CAD SINGLE n 1.486 0.0100 1.486 0.0100 -DZ6 CAD CAC DOUBLE y 1.391 0.0100 1.391 0.0100 -DZ6 CAD CAE SINGLE y 1.391 0.0100 1.391 0.0100 -DZ6 CAC CAB SINGLE y 1.381 0.0100 1.381 0.0100 -DZ6 CAB CAA DOUBLE y 1.396 0.0103 1.396 0.0103 -DZ6 CAA NAG SINGLE n 1.375 0.0178 1.375 0.0178 -DZ6 CAA CAF SINGLE y 1.396 0.0103 1.396 0.0103 -DZ6 CAF CAE DOUBLE y 1.381 0.0100 1.381 0.0100 -DZ6 NBM CBE SINGLE n 1.379 0.0200 1.379 0.0200 -DZ6 CBN H1 SINGLE n 1.089 0.0100 0.980 0.0187 -DZ6 CBN H2 SINGLE n 1.089 0.0100 0.980 0.0187 -DZ6 CBO H3 SINGLE n 1.089 0.0100 0.978 0.0109 -DZ6 CBO H4 SINGLE n 1.089 0.0100 0.978 0.0109 -DZ6 CBS H6 SINGLE n 1.089 0.0100 0.975 0.0100 -DZ6 CBS H7 SINGLE n 1.089 0.0100 0.975 0.0100 -DZ6 CBS H8 SINGLE n 1.089 0.0100 0.975 0.0100 -DZ6 CBQ H9 SINGLE n 1.089 0.0100 0.978 0.0109 -DZ6 CBQ H10 SINGLE n 1.089 0.0100 0.978 0.0109 -DZ6 CBR H11 SINGLE n 1.089 0.0100 0.980 0.0187 -DZ6 CBR H12 SINGLE n 1.089 0.0100 0.980 0.0187 -DZ6 CBD H13 SINGLE n 1.082 0.0130 0.946 0.0100 -DZ6 CBF H14 SINGLE n 1.082 0.0130 0.938 0.0110 -DZ6 CBI H15 SINGLE n 1.089 0.0100 0.994 0.0142 -DZ6 CBK H16 SINGLE n 1.089 0.0100 0.973 0.0141 -DZ6 CBK H17 SINGLE n 1.089 0.0100 0.973 0.0141 -DZ6 CBK H18 SINGLE n 1.089 0.0100 0.973 0.0141 -DZ6 CBJ H19 SINGLE n 1.089 0.0100 0.973 0.0141 -DZ6 CBJ H20 SINGLE n 1.089 0.0100 0.973 0.0141 -DZ6 CBJ H21 SINGLE n 1.089 0.0100 0.973 0.0141 -DZ6 CBH H22 SINGLE n 1.082 0.0130 0.942 0.0139 -DZ6 NBA H23 SINGLE n 1.016 0.0100 0.876 0.0200 -DZ6 CAY H24 SINGLE n 1.089 0.0100 0.971 0.0135 -DZ6 CAY H25 SINGLE n 1.089 0.0100 0.971 0.0135 -DZ6 CAY H26 SINGLE n 1.089 0.0100 0.971 0.0135 -DZ6 CAV H27 SINGLE n 1.082 0.0130 0.941 0.0168 -DZ6 CAU H28 SINGLE n 1.082 0.0130 0.945 0.0124 -DZ6 CAT H29 SINGLE n 1.082 0.0130 0.941 0.0168 -DZ6 CAO H30 SINGLE n 1.082 0.0130 0.943 0.0179 -DZ6 CAJ H31 SINGLE n 1.082 0.0130 0.948 0.0200 -DZ6 CAM H32 SINGLE n 1.082 0.0130 0.942 0.0104 -DZ6 CAC H33 SINGLE n 1.082 0.0130 0.944 0.0154 -DZ6 CAB H34 SINGLE n 1.082 0.0130 0.942 0.0198 -DZ6 NAG H35 SINGLE n 1.016 0.0100 0.877 0.0200 -DZ6 NAG H36 SINGLE n 1.016 0.0100 0.877 0.0200 -DZ6 CAF H37 SINGLE n 1.082 0.0130 0.942 0.0198 -DZ6 CAE H38 SINGLE n 1.082 0.0130 0.944 0.0154 +DZ6 CBN CBO SINGLE n 1.512 0.0112 1.512 0.0112 +DZ6 CBN NBM SINGLE n 1.457 0.0149 1.457 0.0149 +DZ6 CBO NBP SINGLE n 1.462 0.0119 1.462 0.0119 +DZ6 NBP CBS SINGLE n 1.465 0.0124 1.465 0.0124 +DZ6 NBP CBQ SINGLE n 1.462 0.0119 1.462 0.0119 +DZ6 CBQ CBR SINGLE n 1.512 0.0112 1.512 0.0112 +DZ6 CBR NBM SINGLE n 1.457 0.0149 1.457 0.0149 +DZ6 CBE CBD DOUBLE y 1.399 0.0100 1.399 0.0100 +DZ6 CBE CBF SINGLE y 1.401 0.0100 1.401 0.0100 +DZ6 CBD CBC SINGLE y 1.391 0.0119 1.391 0.0119 +DZ6 CBF CBG DOUBLE y 1.384 0.0100 1.384 0.0100 +DZ6 CBG CBI SINGLE n 1.522 0.0100 1.522 0.0100 +DZ6 CBG CBH SINGLE y 1.385 0.0100 1.385 0.0100 +DZ6 CBI CBK SINGLE n 1.526 0.0144 1.526 0.0144 +DZ6 CBI CBJ SINGLE n 1.526 0.0144 1.526 0.0144 +DZ6 CBH CBC DOUBLE y 1.400 0.0100 1.400 0.0100 +DZ6 CBC NBA SINGLE n 1.415 0.0100 1.415 0.0100 +DZ6 NBA CAZ SINGLE n 1.353 0.0118 1.353 0.0118 +DZ6 CAZ OBB DOUBLE n 1.226 0.0100 1.226 0.0100 +DZ6 CAZ CAW SINGLE n 1.499 0.0100 1.499 0.0100 +DZ6 CAW CAX DOUBLE y 1.404 0.0100 1.404 0.0100 +DZ6 CAW CAV SINGLE y 1.388 0.0100 1.388 0.0100 +DZ6 CAX CAY SINGLE n 1.512 0.0100 1.512 0.0100 +DZ6 CAX CAS SINGLE y 1.407 0.0100 1.407 0.0100 +DZ6 CAV CAU DOUBLE y 1.382 0.0111 1.382 0.0111 +DZ6 CAU CAT SINGLE y 1.382 0.0121 1.382 0.0121 +DZ6 CAT CAS DOUBLE y 1.398 0.0100 1.398 0.0100 +DZ6 CAS CAR SINGLE n 1.435 0.0100 1.435 0.0100 +DZ6 CAR CAQ TRIPLE n 1.198 0.0106 1.198 0.0106 +DZ6 CAQ CAP SINGLE n 1.423 0.0112 1.423 0.0112 +DZ6 CAP CAO DOUBLE y 1.361 0.0187 1.361 0.0187 +DZ6 CAP NAL SINGLE y 1.383 0.0150 1.383 0.0150 +DZ6 CAO NAN SINGLE y 1.333 0.0200 1.333 0.0200 +DZ6 NAN CAK DOUBLE y 1.372 0.0200 1.372 0.0200 +DZ6 CAK CAJ SINGLE n 1.382 0.0200 1.382 0.0200 +DZ6 CAK NAL SINGLE y 1.398 0.0127 1.398 0.0127 +DZ6 CAJ NAI DOUBLE n 1.333 0.0172 1.333 0.0172 +DZ6 NAI CAH SINGLE n 1.349 0.0156 1.349 0.0156 +DZ6 NAL CAM SINGLE n 1.387 0.0182 1.387 0.0182 +DZ6 CAM CAH DOUBLE n 1.401 0.0200 1.401 0.0200 +DZ6 CAH CAD SINGLE n 1.480 0.0120 1.480 0.0120 +DZ6 CAD CAC DOUBLE y 1.390 0.0100 1.390 0.0100 +DZ6 CAD CAE SINGLE y 1.390 0.0100 1.390 0.0100 +DZ6 CAC CAB SINGLE y 1.377 0.0108 1.377 0.0108 +DZ6 CAB CAA DOUBLE y 1.397 0.0121 1.397 0.0121 +DZ6 CAA NAG SINGLE n 1.376 0.0200 1.376 0.0200 +DZ6 CAA CAF SINGLE y 1.397 0.0121 1.397 0.0121 +DZ6 CAF CAE DOUBLE y 1.377 0.0108 1.377 0.0108 +DZ6 NBM CBE SINGLE n 1.402 0.0200 1.402 0.0200 +DZ6 CBN H1 SINGLE n 1.092 0.0100 0.980 0.0165 +DZ6 CBN H2 SINGLE n 1.092 0.0100 0.980 0.0165 +DZ6 CBO H3 SINGLE n 1.092 0.0100 0.983 0.0115 +DZ6 CBO H4 SINGLE n 1.092 0.0100 0.983 0.0115 +DZ6 CBS H6 SINGLE n 1.092 0.0100 0.980 0.0200 +DZ6 CBS H7 SINGLE n 1.092 0.0100 0.980 0.0200 +DZ6 CBS H8 SINGLE n 1.092 0.0100 0.980 0.0200 +DZ6 CBQ H9 SINGLE n 1.092 0.0100 0.983 0.0115 +DZ6 CBQ H10 SINGLE n 1.092 0.0100 0.983 0.0115 +DZ6 CBR H11 SINGLE n 1.092 0.0100 0.980 0.0165 +DZ6 CBR H12 SINGLE n 1.092 0.0100 0.980 0.0165 +DZ6 CBD H13 SINGLE n 1.085 0.0150 0.944 0.0100 +DZ6 CBF H14 SINGLE n 1.085 0.0150 0.948 0.0100 +DZ6 CBI H15 SINGLE n 1.092 0.0100 0.993 0.0145 +DZ6 CBK H16 SINGLE n 1.092 0.0100 0.972 0.0148 +DZ6 CBK H17 SINGLE n 1.092 0.0100 0.972 0.0148 +DZ6 CBK H18 SINGLE n 1.092 0.0100 0.972 0.0148 +DZ6 CBJ H19 SINGLE n 1.092 0.0100 0.972 0.0148 +DZ6 CBJ H20 SINGLE n 1.092 0.0100 0.972 0.0148 +DZ6 CBJ H21 SINGLE n 1.092 0.0100 0.972 0.0148 +DZ6 CBH H22 SINGLE n 1.085 0.0150 0.941 0.0133 +DZ6 NBA H23 SINGLE n 1.013 0.0120 0.873 0.0200 +DZ6 CAY H24 SINGLE n 1.092 0.0100 0.972 0.0144 +DZ6 CAY H25 SINGLE n 1.092 0.0100 0.972 0.0144 +DZ6 CAY H26 SINGLE n 1.092 0.0100 0.972 0.0144 +DZ6 CAV H27 SINGLE n 1.085 0.0150 0.942 0.0169 +DZ6 CAU H28 SINGLE n 1.085 0.0150 0.948 0.0134 +DZ6 CAT H29 SINGLE n 1.085 0.0150 0.943 0.0163 +DZ6 CAO H30 SINGLE n 1.085 0.0150 0.946 0.0200 +DZ6 CAJ H31 SINGLE n 1.085 0.0150 0.940 0.0115 +DZ6 CAM H32 SINGLE n 1.085 0.0150 0.942 0.0180 +DZ6 CAC H33 SINGLE n 1.085 0.0150 0.930 0.0100 +DZ6 CAB H34 SINGLE n 1.085 0.0150 0.942 0.0189 +DZ6 NAG H35 SINGLE n 1.013 0.0120 0.880 0.0200 +DZ6 NAG H36 SINGLE n 1.013 0.0120 0.880 0.0200 +DZ6 CAF H37 SINGLE n 1.085 0.0150 0.942 0.0189 +DZ6 CAE H38 SINGLE n 1.085 0.0150 0.930 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -205,154 +292,155 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DZ6 CBO CBN NBM 110.858 1.50 -DZ6 CBO CBN H1 109.514 1.50 -DZ6 CBO CBN H2 109.514 1.50 -DZ6 NBM CBN H1 109.542 1.50 -DZ6 NBM CBN H2 109.542 1.50 -DZ6 H1 CBN H2 108.196 1.50 -DZ6 CBN CBO NBP 110.838 1.50 -DZ6 CBN CBO H3 109.482 1.50 -DZ6 CBN CBO H4 109.482 1.50 -DZ6 NBP CBO H3 109.480 1.50 -DZ6 NBP CBO H4 109.480 1.50 -DZ6 H3 CBO H4 108.187 1.50 -DZ6 CBO NBP CBS 110.746 1.50 -DZ6 CBO NBP CBQ 109.130 1.50 -DZ6 CBS NBP CBQ 110.746 1.50 -DZ6 NBP CBS H6 109.526 1.50 -DZ6 NBP CBS H7 109.526 1.50 -DZ6 NBP CBS H8 109.526 1.50 -DZ6 H6 CBS H7 109.428 1.50 -DZ6 H6 CBS H8 109.428 1.50 -DZ6 H7 CBS H8 109.428 1.50 -DZ6 NBP CBQ CBR 110.838 1.50 -DZ6 NBP CBQ H9 109.480 1.50 -DZ6 NBP CBQ H10 109.480 1.50 -DZ6 CBR CBQ H9 109.482 1.50 -DZ6 CBR CBQ H10 109.482 1.50 -DZ6 H9 CBQ H10 108.187 1.50 -DZ6 CBQ CBR NBM 110.858 1.50 -DZ6 CBQ CBR H11 109.514 1.50 -DZ6 CBQ CBR H12 109.514 1.50 -DZ6 NBM CBR H11 109.542 1.50 -DZ6 NBM CBR H12 109.542 1.50 -DZ6 H11 CBR H12 108.196 1.50 -DZ6 CBN NBM CBR 113.487 2.47 -DZ6 CBN NBM CBE 123.256 1.50 -DZ6 CBR NBM CBE 123.256 1.50 -DZ6 CBD CBE CBF 119.507 1.81 -DZ6 CBD CBE NBM 120.247 1.79 -DZ6 CBF CBE NBM 120.247 1.79 -DZ6 CBE CBD CBC 120.142 1.81 -DZ6 CBE CBD H13 119.799 1.50 -DZ6 CBC CBD H13 120.055 1.50 -DZ6 CBE CBF CBG 120.475 1.50 -DZ6 CBE CBF H14 120.117 1.50 -DZ6 CBG CBF H14 119.407 1.50 -DZ6 CBF CBG CBI 120.604 1.50 -DZ6 CBF CBG CBH 118.791 1.50 -DZ6 CBI CBG CBH 120.604 1.50 -DZ6 CBG CBI CBK 111.943 1.70 -DZ6 CBG CBI CBJ 111.943 1.70 -DZ6 CBG CBI H15 107.079 2.04 -DZ6 CBK CBI CBJ 110.194 1.50 -DZ6 CBK CBI H15 107.649 1.50 -DZ6 CBJ CBI H15 107.649 1.50 -DZ6 CBI CBK H16 109.530 1.50 -DZ6 CBI CBK H17 109.530 1.50 -DZ6 CBI CBK H18 109.530 1.50 -DZ6 H16 CBK H17 109.411 1.50 -DZ6 H16 CBK H18 109.411 1.50 -DZ6 H17 CBK H18 109.411 1.50 -DZ6 CBI CBJ H19 109.530 1.50 -DZ6 CBI CBJ H20 109.530 1.50 -DZ6 CBI CBJ H21 109.530 1.50 -DZ6 H19 CBJ H20 109.411 1.50 -DZ6 H19 CBJ H21 109.411 1.50 -DZ6 H20 CBJ H21 109.411 1.50 -DZ6 CBG CBH CBC 120.693 1.50 -DZ6 CBG CBH H22 119.408 1.50 -DZ6 CBC CBH H22 119.899 1.50 -DZ6 CBD CBC CBH 120.394 2.01 -DZ6 CBD CBC NBA 120.026 3.00 -DZ6 CBH CBC NBA 119.580 2.89 -DZ6 CBC NBA CAZ 126.750 1.50 -DZ6 CBC NBA H23 116.164 1.66 -DZ6 CAZ NBA H23 117.086 2.38 -DZ6 NBA CAZ OBB 123.275 1.50 -DZ6 NBA CAZ CAW 115.461 1.63 -DZ6 OBB CAZ CAW 121.264 1.50 -DZ6 CAZ CAW CAX 121.305 1.82 -DZ6 CAZ CAW CAV 119.023 1.50 -DZ6 CAX CAW CAV 119.672 1.50 -DZ6 CAW CAX CAY 120.758 1.50 -DZ6 CAW CAX CAS 119.161 1.50 -DZ6 CAY CAX CAS 120.081 1.50 -DZ6 CAX CAY H24 109.624 1.50 -DZ6 CAX CAY H25 109.624 1.50 -DZ6 CAX CAY H26 109.624 1.50 -DZ6 H24 CAY H25 109.348 1.50 -DZ6 H24 CAY H26 109.348 1.50 -DZ6 H25 CAY H26 109.348 1.50 -DZ6 CAW CAV CAU 120.604 1.50 -DZ6 CAW CAV H27 119.704 1.50 -DZ6 CAU CAV H27 119.692 1.50 -DZ6 CAV CAU CAT 120.057 1.50 -DZ6 CAV CAU H28 119.972 1.50 -DZ6 CAT CAU H28 119.972 1.50 -DZ6 CAU CAT CAS 120.565 1.50 -DZ6 CAU CAT H29 119.663 1.50 -DZ6 CAS CAT H29 119.771 1.50 -DZ6 CAX CAS CAT 119.942 1.50 -DZ6 CAX CAS CAR 119.821 2.09 -DZ6 CAT CAS CAR 120.237 1.50 -DZ6 CAS CAR CAQ 176.888 1.50 -DZ6 CAR CAQ CAP 177.524 1.50 -DZ6 CAQ CAP CAO 128.434 2.48 -DZ6 CAQ CAP NAL 123.922 1.50 -DZ6 CAO CAP NAL 107.643 1.50 -DZ6 CAP CAO NAN 109.423 1.50 -DZ6 CAP CAO H30 126.563 2.15 -DZ6 NAN CAO H30 124.014 1.50 -DZ6 CAO NAN CAK 105.572 1.50 -DZ6 NAN CAK CAJ 130.144 1.89 -DZ6 NAN CAK NAL 110.419 1.50 -DZ6 CAJ CAK NAL 119.437 1.51 -DZ6 CAK CAJ NAI 120.545 1.68 -DZ6 CAK CAJ H31 119.959 1.50 -DZ6 NAI CAJ H31 119.496 1.50 -DZ6 CAJ NAI CAH 118.446 1.50 -DZ6 CAP NAL CAK 106.943 1.50 -DZ6 CAP NAL CAM 131.791 1.50 -DZ6 CAK NAL CAM 121.267 1.50 -DZ6 NAL CAM CAH 119.265 2.13 -DZ6 NAL CAM H32 120.477 1.50 -DZ6 CAH CAM H32 120.257 1.50 -DZ6 NAI CAH CAM 121.040 1.50 -DZ6 NAI CAH CAD 116.037 1.50 -DZ6 CAM CAH CAD 122.923 2.34 -DZ6 CAH CAD CAC 120.932 1.50 -DZ6 CAH CAD CAE 120.932 1.50 -DZ6 CAC CAD CAE 118.136 1.50 -DZ6 CAD CAC CAB 121.444 1.50 -DZ6 CAD CAC H33 119.477 1.50 -DZ6 CAB CAC H33 119.079 1.50 -DZ6 CAC CAB CAA 120.390 1.50 -DZ6 CAC CAB H34 120.054 1.50 -DZ6 CAA CAB H34 119.556 1.50 -DZ6 CAB CAA NAG 120.902 1.50 -DZ6 CAB CAA CAF 118.196 1.50 -DZ6 NAG CAA CAF 120.902 1.50 -DZ6 CAA NAG H35 119.811 2.73 -DZ6 CAA NAG H36 119.811 2.73 -DZ6 H35 NAG H36 120.379 3.00 -DZ6 CAA CAF CAE 120.390 1.50 -DZ6 CAA CAF H37 119.556 1.50 -DZ6 CAE CAF H37 120.054 1.50 -DZ6 CAD CAE CAF 121.444 1.50 -DZ6 CAD CAE H38 119.477 1.50 -DZ6 CAF CAE H38 119.079 1.50 +DZ6 CBO CBN NBM 110.434 1.50 +DZ6 CBO CBN H1 109.538 1.50 +DZ6 CBO CBN H2 109.538 1.50 +DZ6 NBM CBN H1 109.592 1.50 +DZ6 NBM CBN H2 109.592 1.50 +DZ6 H1 CBN H2 108.159 1.50 +DZ6 CBN CBO NBP 110.904 1.50 +DZ6 CBN CBO H3 109.480 1.50 +DZ6 CBN CBO H4 109.480 1.50 +DZ6 NBP CBO H3 109.438 1.50 +DZ6 NBP CBO H4 109.438 1.50 +DZ6 H3 CBO H4 108.210 1.50 +DZ6 CBO NBP CBS 110.681 1.50 +DZ6 CBO NBP CBQ 109.327 1.83 +DZ6 CBS NBP CBQ 110.681 1.50 +DZ6 NBP CBS H6 109.514 1.50 +DZ6 NBP CBS H7 109.514 1.50 +DZ6 NBP CBS H8 109.514 1.50 +DZ6 H6 CBS H7 109.444 1.72 +DZ6 H6 CBS H8 109.444 1.72 +DZ6 H7 CBS H8 109.444 1.72 +DZ6 NBP CBQ CBR 110.904 1.50 +DZ6 NBP CBQ H9 109.438 1.50 +DZ6 NBP CBQ H10 109.438 1.50 +DZ6 CBR CBQ H9 109.480 1.50 +DZ6 CBR CBQ H10 109.480 1.50 +DZ6 H9 CBQ H10 108.210 1.50 +DZ6 CBQ CBR NBM 110.434 1.50 +DZ6 CBQ CBR H11 109.538 1.50 +DZ6 CBQ CBR H12 109.538 1.50 +DZ6 NBM CBR H11 109.592 1.50 +DZ6 NBM CBR H12 109.592 1.50 +DZ6 H11 CBR H12 108.159 1.50 +DZ6 CBN NBM CBR 115.499 2.00 +DZ6 CBN NBM CBE 122.251 3.00 +DZ6 CBR NBM CBE 122.251 3.00 +DZ6 CBD CBE CBF 119.418 3.00 +DZ6 CBD CBE NBM 120.291 2.31 +DZ6 CBF CBE NBM 120.291 2.31 +DZ6 CBE CBD CBC 121.105 3.00 +DZ6 CBE CBD H13 118.859 1.50 +DZ6 CBC CBD H13 120.044 1.50 +DZ6 CBE CBF CBG 120.325 1.50 +DZ6 CBE CBF H14 120.213 1.50 +DZ6 CBG CBF H14 119.462 1.50 +DZ6 CBF CBG CBI 120.655 1.81 +DZ6 CBF CBG CBH 118.691 1.50 +DZ6 CBI CBG CBH 120.655 1.81 +DZ6 CBG CBI CBK 111.981 3.00 +DZ6 CBG CBI CBJ 111.981 3.00 +DZ6 CBG CBI H15 106.823 3.00 +DZ6 CBK CBI CBJ 110.205 1.68 +DZ6 CBK CBI H15 107.636 1.50 +DZ6 CBJ CBI H15 107.636 1.50 +DZ6 CBI CBK H16 109.530 1.50 +DZ6 CBI CBK H17 109.530 1.50 +DZ6 CBI CBK H18 109.530 1.50 +DZ6 H16 CBK H17 109.394 1.50 +DZ6 H16 CBK H18 109.394 1.50 +DZ6 H17 CBK H18 109.394 1.50 +DZ6 CBI CBJ H19 109.530 1.50 +DZ6 CBI CBJ H20 109.530 1.50 +DZ6 CBI CBJ H21 109.530 1.50 +DZ6 H19 CBJ H20 109.394 1.50 +DZ6 H19 CBJ H21 109.394 1.50 +DZ6 H20 CBJ H21 109.394 1.50 +DZ6 CBG CBH CBC 120.411 1.50 +DZ6 CBG CBH H22 120.197 1.50 +DZ6 CBC CBH H22 119.392 1.50 +DZ6 CBD CBC CBH 120.041 3.00 +DZ6 CBD CBC NBA 120.411 3.00 +DZ6 CBH CBC NBA 119.548 3.00 +DZ6 CBC NBA CAZ 126.678 2.34 +DZ6 CBC NBA H23 116.264 3.00 +DZ6 CAZ NBA H23 117.058 3.00 +DZ6 NBA CAZ OBB 123.254 1.50 +DZ6 NBA CAZ CAW 115.531 2.41 +DZ6 OBB CAZ CAW 121.214 1.50 +DZ6 CAZ CAW CAX 121.163 2.47 +DZ6 CAZ CAW CAV 119.186 1.50 +DZ6 CAX CAW CAV 119.651 1.50 +DZ6 CAW CAX CAY 121.091 1.50 +DZ6 CAW CAX CAS 118.829 1.50 +DZ6 CAY CAX CAS 120.079 1.50 +DZ6 CAX CAY H24 109.690 1.50 +DZ6 CAX CAY H25 109.690 1.50 +DZ6 CAX CAY H26 109.690 1.50 +DZ6 H24 CAY H25 109.334 1.91 +DZ6 H24 CAY H26 109.334 1.91 +DZ6 H25 CAY H26 109.334 1.91 +DZ6 CAW CAV CAU 120.602 1.50 +DZ6 CAW CAV H27 119.726 1.50 +DZ6 CAU CAV H27 119.672 1.50 +DZ6 CAV CAU CAT 120.097 1.50 +DZ6 CAV CAU H28 119.952 1.50 +DZ6 CAT CAU H28 119.952 1.50 +DZ6 CAU CAT CAS 120.714 1.50 +DZ6 CAU CAT H29 119.707 1.50 +DZ6 CAS CAT H29 119.579 1.50 +DZ6 CAX CAS CAT 120.107 1.50 +DZ6 CAX CAS CAR 121.482 2.45 +DZ6 CAT CAS CAR 118.411 1.50 +DZ6 CAS CAR CAQ 180.000 3.00 +DZ6 CAR CAQ CAP 180.000 3.00 +DZ6 CAQ CAP CAO 127.536 3.00 +DZ6 CAQ CAP NAL 124.524 1.79 +DZ6 CAO CAP NAL 107.941 2.19 +DZ6 CAP CAO NAN 109.554 3.00 +DZ6 CAP CAO H30 125.757 3.00 +DZ6 NAN CAO H30 124.689 1.50 +DZ6 CAO NAN CAK 105.302 1.70 +DZ6 NAN CAK CAJ 129.983 1.50 +DZ6 NAN CAK NAL 109.614 1.55 +DZ6 CAJ CAK NAL 120.404 1.50 +DZ6 CAK CAJ NAI 118.405 3.00 +DZ6 CAK CAJ H31 121.518 3.00 +DZ6 NAI CAJ H31 120.077 1.50 +DZ6 CAJ NAI CAH 118.322 1.50 +DZ6 CAP NAL CAK 107.589 2.73 +DZ6 CAP NAL CAM 130.736 3.00 +DZ6 CAK NAL CAM 121.675 1.50 +DZ6 NAL CAM CAH 120.115 3.00 +DZ6 NAL CAM H32 119.861 3.00 +DZ6 CAH CAM H32 120.024 2.02 +DZ6 NAI CAH CAM 121.079 3.00 +DZ6 NAI CAH CAD 114.600 1.50 +DZ6 CAM CAH CAD 124.321 3.00 +DZ6 CAH CAD CAC 120.613 1.58 +DZ6 CAH CAD CAE 120.613 1.58 +DZ6 CAC CAD CAE 118.775 1.50 +DZ6 CAD CAC CAB 120.472 1.50 +DZ6 CAD CAC H33 119.959 1.50 +DZ6 CAB CAC H33 119.569 1.50 +DZ6 CAC CAB CAA 120.915 1.50 +DZ6 CAC CAB H34 119.831 1.50 +DZ6 CAA CAB H34 119.254 1.50 +DZ6 CAB CAA NAG 120.775 1.50 +DZ6 CAB CAA CAF 118.450 1.50 +DZ6 NAG CAA CAF 120.775 1.50 +DZ6 CAA NAG H35 119.681 3.00 +DZ6 CAA NAG H36 119.681 3.00 +DZ6 H35 NAG H36 120.637 3.00 +DZ6 CAA CAF CAE 120.915 1.50 +DZ6 CAA CAF H37 119.254 1.50 +DZ6 CAE CAF H37 119.831 1.50 +DZ6 CAD CAE CAF 120.472 1.50 +DZ6 CAD CAE H38 119.959 1.50 +DZ6 CAF CAE H38 119.569 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -363,54 +451,52 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DZ6 sp3_sp3_1 NBM CBN CBO NBP 60.000 10.0 3 -DZ6 sp2_sp3_7 CBR NBM CBN CBO 0.000 10.0 6 -DZ6 sp2_sp3_14 CBF CBG CBI CBK -90.000 10.0 6 -DZ6 const_83 CBI CBG CBH CBC 180.000 10.0 2 -DZ6 sp3_sp3_40 CBJ CBI CBK H16 60.000 10.0 3 -DZ6 sp3_sp3_46 CBK CBI CBJ H19 180.000 10.0 3 -DZ6 const_79 NBA CBC CBH CBG 180.000 10.0 2 -DZ6 sp2_sp2_1 CBD CBC NBA CAZ 180.000 5.0 2 -DZ6 sp2_sp2_7 OBB CAZ NBA CBC 0.000 5.0 2 -DZ6 sp2_sp2_9 CAX CAW CAZ NBA 180.000 5.0 2 -DZ6 const_52 CAZ CAW CAX CAY 0.000 10.0 2 -DZ6 const_94 CAU CAV CAW CAZ 180.000 10.0 2 -DZ6 sp3_sp3_11 CBN CBO NBP CBS 60.000 10.0 3 -DZ6 sp2_sp3_19 CAW CAX CAY H24 150.000 10.0 6 -DZ6 const_56 CAR CAS CAX CAY 0.000 10.0 2 -DZ6 const_65 CAT CAU CAV CAW 0.000 10.0 2 -DZ6 const_61 CAS CAT CAU CAV 0.000 10.0 2 -DZ6 const_59 CAR CAS CAT CAU 180.000 10.0 2 -DZ6 other_tor_1 CAQ CAR CAS CAX 90.000 10.0 1 -DZ6 other_tor_3 CAP CAQ CAR CAS 180.000 10.0 1 -DZ6 other_tor_4 CAR CAQ CAP CAO 90.000 10.0 1 -DZ6 const_38 NAN CAO CAP CAQ 180.000 10.0 2 -DZ6 const_99 CAQ CAP NAL CAK 180.000 10.0 2 -DZ6 const_41 CAP CAO NAN CAK 0.000 10.0 2 -DZ6 sp3_sp3_32 H6 CBS NBP CBO -60.000 10.0 3 -DZ6 sp3_sp3_17 CBR CBQ NBP CBS 180.000 10.0 3 -DZ6 const_44 CAJ CAK NAN CAO 180.000 10.0 2 -DZ6 const_22 NAI CAJ CAK NAN 180.000 10.0 2 -DZ6 const_45 NAN CAK NAL CAP 0.000 10.0 2 -DZ6 const_25 CAK CAJ NAI CAH 0.000 10.0 2 -DZ6 const_27 CAM CAH NAI CAJ 0.000 10.0 2 -DZ6 const_34 CAH CAM NAL CAP 180.000 10.0 2 -DZ6 const_29 NAI CAH CAM NAL 0.000 10.0 2 -DZ6 sp2_sp2_14 CAC CAD CAH NAI 0.000 5.0 2 -DZ6 const_sp2_sp2_2 CAB CAC CAD CAH 180.000 5.0 2 -DZ6 const_103 CAH CAD CAE CAF 180.000 10.0 2 -DZ6 const_sp2_sp2_5 CAA CAB CAC CAD 0.000 5.0 2 -DZ6 const_11 NAG CAA CAB CAC 180.000 10.0 2 -DZ6 sp2_sp2_17 CAB CAA NAG H35 180.000 5.0 2 -DZ6 const_15 NAG CAA CAF CAE 180.000 10.0 2 -DZ6 const_17 CAD CAE CAF CAA 0.000 10.0 2 -DZ6 sp3_sp3_22 NBP CBQ CBR NBM -60.000 10.0 3 -DZ6 sp2_sp3_1 CBN NBM CBR CBQ 0.000 10.0 6 -DZ6 sp2_sp2_21 CBD CBE NBM CBN 180.000 5.0 2 -DZ6 const_69 CBC CBD CBE CBF 0.000 10.0 2 -DZ6 const_89 CBD CBE CBF CBG 0.000 10.0 2 -DZ6 const_75 NBA CBC CBD CBE 180.000 10.0 2 -DZ6 const_86 CBE CBF CBG CBI 180.000 10.0 2 +DZ6 sp3_sp3_1 NBM CBN CBO NBP 60.000 10.0 3 +DZ6 sp2_sp3_1 CBR NBM CBN CBO 0.000 20.0 6 +DZ6 sp2_sp3_2 CBF CBG CBI CBK -90.000 20.0 6 +DZ6 const_0 CBI CBG CBH CBC 180.000 0.0 1 +DZ6 sp3_sp3_2 CBJ CBI CBK H16 60.000 10.0 3 +DZ6 sp3_sp3_3 CBK CBI CBJ H19 180.000 10.0 3 +DZ6 const_1 NBA CBC CBH CBG 180.000 0.0 1 +DZ6 sp2_sp2_1 CBD CBC NBA CAZ 180.000 5.0 2 +DZ6 sp2_sp2_2 OBB CAZ NBA CBC 0.000 5.0 2 +DZ6 sp2_sp2_3 CAX CAW CAZ NBA 180.000 5.0 2 +DZ6 const_2 CAZ CAW CAX CAY 0.000 0.0 1 +DZ6 const_3 CAU CAV CAW CAZ 180.000 0.0 1 +DZ6 sp3_sp3_4 CBN CBO NBP CBS 60.000 10.0 3 +DZ6 sp2_sp3_3 CAW CAX CAY H24 150.000 20.0 6 +DZ6 const_4 CAR CAS CAX CAY 0.000 0.0 1 +DZ6 const_5 CAT CAU CAV CAW 0.000 0.0 1 +DZ6 const_6 CAS CAT CAU CAV 0.000 0.0 1 +DZ6 const_7 CAR CAS CAT CAU 180.000 0.0 1 +DZ6 const_8 NAN CAO CAP CAQ 180.000 0.0 1 +DZ6 const_9 CAQ CAP NAL CAK 180.000 0.0 1 +DZ6 const_10 CAP CAO NAN CAK 0.000 0.0 1 +DZ6 sp3_sp3_5 H6 CBS NBP CBO -60.000 10.0 3 +DZ6 sp3_sp3_6 CBR CBQ NBP CBS 180.000 10.0 3 +DZ6 const_11 CAJ CAK NAN CAO 180.000 0.0 1 +DZ6 sp2_sp2_4 NAI CAJ CAK NAN 180.000 5.0 1 +DZ6 const_12 NAN CAK NAL CAP 0.000 0.0 1 +DZ6 sp2_sp2_5 CAK CAJ NAI CAH 0.000 5.0 1 +DZ6 sp2_sp2_6 CAM CAH NAI CAJ 0.000 5.0 1 +DZ6 sp2_sp2_7 CAH CAM NAL CAP 180.000 5.0 1 +DZ6 sp2_sp2_8 NAI CAH CAM NAL 0.000 5.0 1 +DZ6 sp2_sp2_9 CAC CAD CAH NAI 0.000 5.0 2 +DZ6 const_13 CAB CAC CAD CAH 180.000 0.0 1 +DZ6 const_14 CAH CAD CAE CAF 180.000 0.0 1 +DZ6 const_15 CAA CAB CAC CAD 0.000 0.0 1 +DZ6 const_16 NAG CAA CAB CAC 180.000 0.0 1 +DZ6 sp2_sp2_10 CAB CAA NAG H35 180.000 5.0 2 +DZ6 const_17 NAG CAA CAF CAE 180.000 0.0 1 +DZ6 const_18 CAD CAE CAF CAA 0.000 0.0 1 +DZ6 sp3_sp3_7 NBP CBQ CBR NBM -60.000 10.0 3 +DZ6 sp2_sp3_4 CBN NBM CBR CBQ 0.000 20.0 6 +DZ6 sp2_sp2_11 CBD CBE NBM CBN 180.000 5.0 2 +DZ6 const_19 CBC CBD CBE CBF 0.000 0.0 1 +DZ6 const_20 CBD CBE CBF CBG 0.000 0.0 1 +DZ6 const_21 NBA CBC CBD CBE 180.000 0.0 1 +DZ6 const_22 CBE CBF CBG CBI 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -419,97 +505,148 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -DZ6 chir_1 NBP CBO CBQ CBS both -DZ6 chir_2 CBI CBG CBK CBJ both +DZ6 chir_1 NBP CBO CBQ CBS both +DZ6 chir_2 CBI CBG CBK CBJ both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DZ6 plan-1 CAD 0.020 -DZ6 plan-1 CAH 0.020 -DZ6 plan-1 CAJ 0.020 -DZ6 plan-1 CAK 0.020 -DZ6 plan-1 CAM 0.020 -DZ6 plan-1 CAO 0.020 -DZ6 plan-1 CAP 0.020 -DZ6 plan-1 CAQ 0.020 -DZ6 plan-1 H30 0.020 -DZ6 plan-1 H31 0.020 -DZ6 plan-1 H32 0.020 -DZ6 plan-1 NAI 0.020 -DZ6 plan-1 NAL 0.020 -DZ6 plan-1 NAN 0.020 -DZ6 plan-2 CBC 0.020 -DZ6 plan-2 CBD 0.020 -DZ6 plan-2 CBE 0.020 -DZ6 plan-2 CBF 0.020 -DZ6 plan-2 CBG 0.020 -DZ6 plan-2 CBH 0.020 -DZ6 plan-2 CBI 0.020 -DZ6 plan-2 H13 0.020 -DZ6 plan-2 H14 0.020 -DZ6 plan-2 H22 0.020 -DZ6 plan-2 NBA 0.020 -DZ6 plan-2 NBM 0.020 -DZ6 plan-3 CAR 0.020 -DZ6 plan-3 CAS 0.020 -DZ6 plan-3 CAT 0.020 -DZ6 plan-3 CAU 0.020 -DZ6 plan-3 CAV 0.020 -DZ6 plan-3 CAW 0.020 -DZ6 plan-3 CAX 0.020 -DZ6 plan-3 CAY 0.020 -DZ6 plan-3 CAZ 0.020 -DZ6 plan-3 H27 0.020 -DZ6 plan-3 H28 0.020 -DZ6 plan-3 H29 0.020 -DZ6 plan-4 CAA 0.020 -DZ6 plan-4 CAB 0.020 -DZ6 plan-4 CAC 0.020 -DZ6 plan-4 CAD 0.020 -DZ6 plan-4 CAE 0.020 -DZ6 plan-4 CAF 0.020 -DZ6 plan-4 CAH 0.020 -DZ6 plan-4 H33 0.020 -DZ6 plan-4 H34 0.020 -DZ6 plan-4 H37 0.020 -DZ6 plan-4 H38 0.020 -DZ6 plan-4 NAG 0.020 -DZ6 plan-5 CBE 0.020 -DZ6 plan-5 CBN 0.020 -DZ6 plan-5 CBR 0.020 -DZ6 plan-5 NBM 0.020 -DZ6 plan-6 CAZ 0.020 -DZ6 plan-6 CBC 0.020 -DZ6 plan-6 H23 0.020 -DZ6 plan-6 NBA 0.020 -DZ6 plan-7 CAW 0.020 -DZ6 plan-7 CAZ 0.020 -DZ6 plan-7 NBA 0.020 -DZ6 plan-7 OBB 0.020 -DZ6 plan-8 CAA 0.020 -DZ6 plan-8 H35 0.020 -DZ6 plan-8 H36 0.020 -DZ6 plan-8 NAG 0.020 +DZ6 plan-1 CBC 0.020 +DZ6 plan-1 CBD 0.020 +DZ6 plan-1 CBE 0.020 +DZ6 plan-1 CBF 0.020 +DZ6 plan-1 CBG 0.020 +DZ6 plan-1 CBH 0.020 +DZ6 plan-1 CBI 0.020 +DZ6 plan-1 H13 0.020 +DZ6 plan-1 H14 0.020 +DZ6 plan-1 H22 0.020 +DZ6 plan-1 NBA 0.020 +DZ6 plan-1 NBM 0.020 +DZ6 plan-2 CAR 0.020 +DZ6 plan-2 CAS 0.020 +DZ6 plan-2 CAT 0.020 +DZ6 plan-2 CAU 0.020 +DZ6 plan-2 CAV 0.020 +DZ6 plan-2 CAW 0.020 +DZ6 plan-2 CAX 0.020 +DZ6 plan-2 CAY 0.020 +DZ6 plan-2 CAZ 0.020 +DZ6 plan-2 H27 0.020 +DZ6 plan-2 H28 0.020 +DZ6 plan-2 H29 0.020 +DZ6 plan-3 CAJ 0.020 +DZ6 plan-3 CAK 0.020 +DZ6 plan-3 CAM 0.020 +DZ6 plan-3 CAO 0.020 +DZ6 plan-3 CAP 0.020 +DZ6 plan-3 CAQ 0.020 +DZ6 plan-3 H30 0.020 +DZ6 plan-3 NAL 0.020 +DZ6 plan-3 NAN 0.020 +DZ6 plan-4 CAA 0.020 +DZ6 plan-4 CAB 0.020 +DZ6 plan-4 CAC 0.020 +DZ6 plan-4 CAD 0.020 +DZ6 plan-4 CAE 0.020 +DZ6 plan-4 CAF 0.020 +DZ6 plan-4 CAH 0.020 +DZ6 plan-4 H33 0.020 +DZ6 plan-4 H34 0.020 +DZ6 plan-4 H37 0.020 +DZ6 plan-4 H38 0.020 +DZ6 plan-4 NAG 0.020 +DZ6 plan-5 CBE 0.020 +DZ6 plan-5 CBN 0.020 +DZ6 plan-5 CBR 0.020 +DZ6 plan-5 NBM 0.020 +DZ6 plan-6 CAZ 0.020 +DZ6 plan-6 CBC 0.020 +DZ6 plan-6 H23 0.020 +DZ6 plan-6 NBA 0.020 +DZ6 plan-7 CAW 0.020 +DZ6 plan-7 CAZ 0.020 +DZ6 plan-7 NBA 0.020 +DZ6 plan-7 OBB 0.020 +DZ6 plan-8 CAJ 0.020 +DZ6 plan-8 CAK 0.020 +DZ6 plan-8 H31 0.020 +DZ6 plan-8 NAI 0.020 +DZ6 plan-9 CAH 0.020 +DZ6 plan-9 CAM 0.020 +DZ6 plan-9 H32 0.020 +DZ6 plan-9 NAL 0.020 +DZ6 plan-10 CAD 0.020 +DZ6 plan-10 CAH 0.020 +DZ6 plan-10 CAM 0.020 +DZ6 plan-10 NAI 0.020 +DZ6 plan-11 CAA 0.020 +DZ6 plan-11 H35 0.020 +DZ6 plan-11 H36 0.020 +DZ6 plan-11 NAG 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DZ6 ring-1 CBN NO +DZ6 ring-1 CBO NO +DZ6 ring-1 NBP NO +DZ6 ring-1 CBQ NO +DZ6 ring-1 CBR NO +DZ6 ring-1 NBM NO +DZ6 ring-2 CBE YES +DZ6 ring-2 CBD YES +DZ6 ring-2 CBF YES +DZ6 ring-2 CBG YES +DZ6 ring-2 CBH YES +DZ6 ring-2 CBC YES +DZ6 ring-3 CAW YES +DZ6 ring-3 CAX YES +DZ6 ring-3 CAV YES +DZ6 ring-3 CAU YES +DZ6 ring-3 CAT YES +DZ6 ring-3 CAS YES +DZ6 ring-4 CAP YES +DZ6 ring-4 CAO YES +DZ6 ring-4 NAN YES +DZ6 ring-4 CAK YES +DZ6 ring-4 NAL YES +DZ6 ring-5 CAK NO +DZ6 ring-5 CAJ NO +DZ6 ring-5 NAI NO +DZ6 ring-5 NAL NO +DZ6 ring-5 CAM NO +DZ6 ring-5 CAH NO +DZ6 ring-6 CAD YES +DZ6 ring-6 CAC YES +DZ6 ring-6 CAB YES +DZ6 ring-6 CAA YES +DZ6 ring-6 CAF YES +DZ6 ring-6 CAE YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -DZ6 InChI InChI 1.03 InChI=1S/C36H37N7O/c1-24(2)28-18-30(20-32(19-28)42-16-14-41(4)15-17-42)40-36(44)33-7-5-6-26(25(33)3)10-13-31-21-39-35-22-38-34(23-43(31)35)27-8-11-29(37)12-9-27/h5-9,11-12,18-24H,14-17,37H2,1-4H3,(H,40,44) -DZ6 InChIKey InChI 1.03 VBGZPGTYAGJBAX-UHFFFAOYSA-N -DZ6 SMILES_CANONICAL CACTVS 3.385 CC(C)c1cc(NC(=O)c2cccc(C#Cc3cnc4cnc(cn34)c5ccc(N)cc5)c2C)cc(c1)N6CCN(C)CC6 -DZ6 SMILES CACTVS 3.385 CC(C)c1cc(NC(=O)c2cccc(C#Cc3cnc4cnc(cn34)c5ccc(N)cc5)c2C)cc(c1)N6CCN(C)CC6 -DZ6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1c(cccc1C(=O)Nc2cc(cc(c2)N3CCN(CC3)C)C(C)C)C#Cc4cnc5n4cc(nc5)c6ccc(cc6)N -DZ6 SMILES "OpenEye OEToolkits" 2.0.7 Cc1c(cccc1C(=O)Nc2cc(cc(c2)N3CCN(CC3)C)C(C)C)C#Cc4cnc5n4cc(nc5)c6ccc(cc6)N +DZ6 InChI InChI 1.03 "InChI=1S/C36H37N7O/c1-24(2)28-18-30(20-32(19-28)42-16-14-41(4)15-17-42)40-36(44)33-7-5-6-26(25(33)3)10-13-31-21-39-35-22-38-34(23-43(31)35)27-8-11-29(37)12-9-27/h5-9,11-12,18-24H,14-17,37H2,1-4H3,(H,40,44)" +DZ6 InChIKey InChI 1.03 VBGZPGTYAGJBAX-UHFFFAOYSA-N +DZ6 SMILES_CANONICAL CACTVS 3.385 "CC(C)c1cc(NC(=O)c2cccc(C#Cc3cnc4cnc(cn34)c5ccc(N)cc5)c2C)cc(c1)N6CCN(C)CC6" +DZ6 SMILES CACTVS 3.385 "CC(C)c1cc(NC(=O)c2cccc(C#Cc3cnc4cnc(cn34)c5ccc(N)cc5)c2C)cc(c1)N6CCN(C)CC6" +DZ6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cccc1C(=O)Nc2cc(cc(c2)N3CCN(CC3)C)C(C)C)C#Cc4cnc5n4cc(nc5)c6ccc(cc6)N" +DZ6 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(cccc1C(=O)Nc2cc(cc(c2)N3CCN(CC3)C)C(C)C)C#Cc4cnc5n4cc(nc5)c6ccc(cc6)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DZ6 acedrg 243 "dictionary generator" -DZ6 acedrg_database 11 "data source" -DZ6 rdkit 2017.03.2 "Chemoinformatics tool" -DZ6 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DZ6 acedrg 326 "dictionary generator" +DZ6 acedrg_database 12 "data source" +DZ6 rdkit 2023.03.3 "Chemoinformatics tool" +DZ6 servalcat 0.4.120 'optimization tool' diff --git a/d/DZC.cif b/d/DZC.cif index 3e24113ec..8b2891c79 100644 --- a/d/DZC.cif +++ b/d/DZC.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,159 +7,229 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DZC DZC 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methyl-~{N}-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide NON-POLYMER 63 38 . -# +DZC DZC "3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methyl-~{N}-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide" NON-POLYMER 63 38 . + data_comp_DZC -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DZC CAA C CR16 0 -3.667 -18.987 14.976 -DZC CAC C CR16 0 -2.745 -18.459 12.903 -DZC CAD C CR56 0 -3.909 -17.742 12.553 -DZC CAF C CR16 0 -4.822 -18.307 14.698 -DZC CAH C CR15 0 -5.493 -16.569 11.653 -DZC CAI C CR5 0 -5.941 -16.936 12.897 -DZC CAJ C CSP 0 -7.181 -16.637 13.525 -DZC CAK C CSP 0 -8.197 -16.401 14.113 -DZC CAL C CR6 0 -9.364 -16.111 14.902 -DZC CAM C CR16 0 -9.565 -16.811 16.096 -DZC CAN C CR16 0 -10.674 -16.563 16.885 -DZC CAO C CR16 0 -11.601 -15.613 16.496 -DZC CAP C CR6 0 -11.435 -14.889 15.301 -DZC CAQ C CR6 0 -10.298 -15.138 14.486 -DZC CAR C CH3 0 -10.066 -14.387 13.188 -DZC CAS C C 0 -12.486 -13.876 14.952 -DZC CAV C CR6 0 -14.690 -13.700 13.837 -DZC CAW C CR16 0 -15.957 -13.565 14.393 -DZC CAX C CR6 0 -16.961 -12.896 13.681 -DZC CAY C CR16 0 -16.666 -12.367 12.414 -DZC CAZ C CR6 0 -15.398 -12.494 11.852 -DZC NAB N NRD6 0 -2.647 -19.064 14.101 -DZC NAE N NR5 0 -4.941 -17.681 13.477 -DZC NAG N NRD5 0 -4.229 -17.074 11.447 -DZC NAT N NH1 0 -13.681 -14.378 14.554 -DZC OAU O O 0 -12.255 -12.675 15.037 -DZC CBA C CR16 0 -14.409 -13.169 12.568 -DZC CBB C CT 0 -15.098 -11.930 10.495 -DZC CBD C CH2 0 -18.865 -11.441 14.423 -DZC CBE C CH2 0 -19.532 -11.348 15.778 -DZC CBG C CH2 0 -19.568 -13.730 16.051 -DZC CBH C CH2 0 -19.066 -13.887 14.631 -DZC CBI C CH3 0 -19.702 -12.300 17.987 -DZC NBC N NR6 0 -18.228 -12.750 14.220 -DZC NBF N NT 0 -19.139 -12.461 16.646 -DZC FBJ F F 0 -13.843 -11.508 10.370 -DZC FBK F F 0 -15.856 -10.883 10.179 -DZC FBL F F 0 -15.281 -12.816 9.522 -DZC H1 H H 0 -3.580 -19.416 15.808 -DZC H2 H H 0 -2.023 -18.517 12.291 -DZC H3 H H 0 -5.522 -18.267 15.326 -DZC H4 H H 0 -5.962 -16.051 11.021 -DZC H5 H H 0 -8.938 -17.458 16.367 -DZC H6 H H 0 -10.799 -17.042 17.689 -DZC H7 H H 0 -12.354 -15.450 17.038 -DZC H8 H H 0 -9.225 -13.904 13.238 -DZC H9 H H 0 -10.782 -13.755 13.026 -DZC H10 H H 0 -10.028 -15.017 12.450 -DZC H11 H H 0 -16.143 -13.926 15.248 -DZC H12 H H 0 -17.339 -11.919 11.938 -DZC H13 H H 0 -13.858 -15.212 14.763 -DZC H14 H H 0 -13.545 -13.270 12.206 -DZC H15 H H 0 -19.535 -11.295 13.722 -DZC H16 H H 0 -18.190 -10.734 14.347 -DZC H17 H H 0 -19.284 -10.502 16.202 -DZC H18 H H 0 -20.503 -11.355 15.662 -DZC H19 H H 0 -19.232 -14.470 16.595 -DZC H20 H H 0 -20.545 -13.774 16.053 -DZC H21 H H 0 -19.833 -13.958 14.025 -DZC H22 H H 0 -18.551 -14.718 14.561 -DZC H23 H H 0 -19.433 -13.052 18.546 -DZC H24 H H 0 -20.675 -12.269 17.930 -DZC H25 H H 0 -19.374 -11.471 18.381 +DZC CAA C1 C CR16 0 -3.268 -19.359 14.910 +DZC CAC C2 C CR16 0 -2.465 -18.613 12.829 +DZC CAD C3 C CR56 0 -3.656 -17.932 12.600 +DZC CAF C4 C CR16 0 -4.470 -18.701 14.734 +DZC CAH C5 C CR15 0 -5.304 -16.750 11.840 +DZC CAI C6 C CR5 0 -5.700 -17.224 13.057 +DZC CAJ C7 C CSP 0 -6.943 -16.988 13.710 +DZC CAK C8 C CSP 0 -7.995 -16.729 14.223 +DZC CAL C9 C CR6 0 -9.251 -16.338 14.800 +DZC CAM C10 C CR16 0 -9.649 -16.996 15.964 +DZC CAN C11 C CR16 0 -10.838 -16.671 16.572 +DZC CAO C12 C CR16 0 -11.639 -15.683 16.036 +DZC CAP C13 C CR6 0 -11.307 -15.027 14.850 +DZC CAQ C14 C CR6 0 -10.054 -15.313 14.251 +DZC CAR C15 C CH3 0 -9.600 -14.637 12.968 +DZC CAS C16 C C 0 -12.236 -13.931 14.372 +DZC CAV C17 C CR6 0 -14.667 -13.499 13.744 +DZC CAW C18 C CR16 0 -15.933 -13.550 14.327 +DZC CAX C19 C CR6 0 -17.074 -12.940 13.775 +DZC CAY C20 C CR16 0 -16.842 -12.195 12.601 +DZC CAZ C21 C CR6 0 -15.597 -12.113 11.992 +DZC NAB N1 N N20 0 -2.305 -19.305 13.974 +DZC NAE N2 N NH0 0 -4.663 -17.980 13.564 +DZC NAG N3 N N20 0 -4.066 -17.167 11.537 +DZC NAT N4 N NH1 0 -13.586 -14.161 14.396 +DZC OAU O1 O O 0 -11.778 -12.905 13.881 +DZC CBA C22 C CR16 0 -14.509 -12.739 12.579 +DZC CBB C23 C CT 0 -15.395 -11.335 10.734 +DZC CBD C24 C CH2 0 -19.467 -11.959 14.211 +DZC CBE C25 C CH2 0 -20.018 -11.432 15.524 +DZC CBG C26 C CH2 0 -19.499 -13.574 16.590 +DZC CBH C27 C CH2 0 -18.877 -14.096 15.306 +DZC CBI C28 C CH3 0 -19.960 -11.594 17.974 +DZC NBC N5 N NH0 0 -18.421 -13.001 14.406 +DZC NBF N6 N N30 0 -19.407 -12.101 16.694 +DZC FBJ F1 F F 0 -14.607 -10.289 10.903 +DZC FBK F2 F F 0 -16.498 -10.851 10.181 +DZC FBL F3 F F 0 -14.829 -12.047 9.774 +DZC H1 H1 H H 0 -3.115 -19.855 15.696 +DZC H2 H2 H H 0 -1.774 -18.594 12.193 +DZC H3 H3 H H 0 -5.150 -18.739 15.394 +DZC H4 H4 H H 0 -5.835 -16.201 11.282 +DZC H5 H5 H H 0 -9.100 -17.668 16.334 +DZC H6 H6 H H 0 -11.106 -17.120 17.362 +DZC H7 H7 H H 0 -12.449 -15.477 16.467 +DZC H8 H8 H H 0 -8.689 -14.887 12.749 +DZC H9 H9 H H 0 -9.627 -13.674 13.074 +DZC H10 H10 H H 0 -10.185 -14.898 12.237 +DZC H11 H11 H H 0 -16.034 -14.045 15.123 +DZC H12 H12 H H 0 -17.569 -11.762 12.178 +DZC H13 H13 H H 0 -13.859 -14.852 14.848 +DZC H14 H14 H H 0 -13.667 -12.690 12.163 +DZC H15 H15 H H 0 -20.203 -12.335 13.683 +DZC H16 H16 H H 0 -19.101 -11.205 13.710 +DZC H17 H17 H H 0 -20.993 -11.563 15.536 +DZC H18 H18 H H 0 -19.843 -10.465 15.573 +DZC H19 H19 H H 0 -19.037 -13.986 17.355 +DZC H20 H20 H H 0 -20.443 -13.852 16.624 +DZC H21 H21 H H 0 -18.130 -14.681 15.534 +DZC H22 H22 H H 0 -19.540 -14.642 14.832 +DZC H23 H23 H H 0 -20.918 -11.810 18.037 +DZC H24 H24 H H 0 -19.843 -10.619 18.024 +DZC H25 H25 H H 0 -19.485 -12.008 18.727 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DZC CAA C[6](C[6]N[5a,6]H)(N[6]C[6])(H){1|H<1>,2|C<3>} +DZC CAC C[6](C[5a,6]N[5a,6]N[5a])(N[6]C[6])(H){1|H<1>,3|C<3>} +DZC CAD C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a])(C[6]N[6]H){1|C<2>,1|C<3>,2|H<1>} +DZC CAF C[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]H)(H){1|C<2>,1|N<2>,2|C<3>} +DZC CAH C[5a](C[5a]N[5a,6]C)(N[5a]C[5a,6])(H){2|C<3>} +DZC CAI C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CC){1|H<1>,2|C<3>} +DZC CAJ C(C[5a]N[5a,6]C[5a])(CC[6a]) +DZC CAK C(C[6a]C[6a]2)(CC[5a]) +DZC CAL C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC){1|H<1>,2|C<3>} +DZC CAM C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +DZC CAN C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|C<3>} +DZC CAO C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +DZC CAP C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CNO){1|C<2>,1|C<3>,1|H<1>} +DZC CAQ C[6a](C[6a]C[6a]C)2(CH3){1|C<3>,2|H<1>} +DZC CAR C(C[6a]C[6a]2)(H)3 +DZC CAS C(C[6a]C[6a]2)(NC[6a]H)(O) +DZC CAV C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|C<4>,1|N<3>} +DZC CAW C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]N)(H){1|C<3>,2|C<4>,2|H<1>} +DZC CAX C[6a](C[6a]C[6a]H)2(N[6]C[6]2){1|C<3>,1|N<3>,3|C<4>,4|H<1>} +DZC CAY C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]C)(H){1|C<3>,2|C<4>,2|H<1>} +DZC CAZ C[6a](C[6a]C[6a]H)2(CF3){1|C<3>,2|N<3>} +DZC NAB N[6](C[6]C[5a,6]H)(C[6]C[6]H){1|H<1>,1|N<2>,1|N<3>} +DZC NAE N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]H){1|N<2>,3|H<1>} +DZC NAG N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|C<3>,1|H<1>,1|N<2>} +DZC NAT N(C[6a]C[6a]2)(CC[6a]O)(H) +DZC OAU O(CC[6a]N) +DZC CBA C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +DZC CBB C(C[6a]C[6a]2)(F)3 +DZC CBD C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>} +DZC CBE C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +DZC CBG C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +DZC CBH C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>} +DZC CBI C(N[6]C[6]2)(H)3 +DZC NBC N[6](C[6a]C[6a]2)(C[6]C[6]HH)2{1|N<3>,2|C<3>,6|H<1>} +DZC NBF N[6](C[6]C[6]HH)2(CH3){1|N<3>,4|H<1>} +DZC FBJ F(CC[6a]FF) +DZC FBK F(CC[6a]FF) +DZC FBL F(CC[6a]FF) +DZC H1 H(C[6]C[6]N[6]) +DZC H2 H(C[6]C[5a,6]N[6]) +DZC H3 H(C[6]N[5a,6]C[6]) +DZC H4 H(C[5a]C[5a]N[5a]) +DZC H5 H(C[6a]C[6a]2) +DZC H6 H(C[6a]C[6a]2) +DZC H7 H(C[6a]C[6a]2) +DZC H8 H(CC[6a]HH) +DZC H9 H(CC[6a]HH) +DZC H10 H(CC[6a]HH) +DZC H11 H(C[6a]C[6a]2) +DZC H12 H(C[6a]C[6a]2) +DZC H13 H(NC[6a]C) +DZC H14 H(C[6a]C[6a]2) +DZC H15 H(C[6]C[6]N[6]H) +DZC H16 H(C[6]C[6]N[6]H) +DZC H17 H(C[6]C[6]N[6]H) +DZC H18 H(C[6]C[6]N[6]H) +DZC H19 H(C[6]C[6]N[6]H) +DZC H20 H(C[6]C[6]N[6]H) +DZC H21 H(C[6]C[6]N[6]H) +DZC H22 H(C[6]C[6]N[6]H) +DZC H23 H(CN[6]HH) +DZC H24 H(CN[6]HH) +DZC H25 H(CN[6]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DZC CBB FBL SINGLE n 1.329 0.0183 1.329 0.0183 -DZC CBB FBK SINGLE n 1.329 0.0183 1.329 0.0183 -DZC CBB FBJ SINGLE n 1.329 0.0183 1.329 0.0183 -DZC CAZ CBB SINGLE n 1.495 0.0100 1.495 0.0100 -DZC CAH NAG SINGLE y 1.372 0.0125 1.372 0.0125 -DZC CAD NAG DOUBLE y 1.330 0.0100 1.330 0.0100 -DZC CAH CAI DOUBLE y 1.371 0.0200 1.371 0.0200 -DZC CAZ CBA DOUBLE y 1.388 0.0100 1.388 0.0100 -DZC CAY CAZ SINGLE y 1.385 0.0100 1.385 0.0100 -DZC CAV CBA SINGLE y 1.400 0.0100 1.400 0.0100 -DZC CAQ CAR SINGLE n 1.512 0.0100 1.512 0.0100 -DZC CAI CAJ SINGLE n 1.421 0.0102 1.421 0.0102 -DZC CAI NAE SINGLE y 1.380 0.0146 1.380 0.0146 -DZC CAX CAY DOUBLE y 1.402 0.0100 1.402 0.0100 -DZC CAC CAD SINGLE y 1.409 0.0100 1.409 0.0100 -DZC CAD NAE SINGLE y 1.389 0.0100 1.389 0.0100 -DZC CAJ CAK TRIPLE n 1.196 0.0144 1.196 0.0144 -DZC CAS OAU DOUBLE n 1.226 0.0100 1.226 0.0100 -DZC CAV NAT SINGLE n 1.411 0.0105 1.411 0.0105 -DZC CAV CAW DOUBLE y 1.388 0.0100 1.388 0.0100 -DZC CAC NAB DOUBLE y 1.330 0.0162 1.330 0.0162 -DZC CAW CAX SINGLE y 1.398 0.0122 1.398 0.0122 -DZC CAX NBC SINGLE n 1.379 0.0200 1.379 0.0200 -DZC CAF NAE SINGLE y 1.376 0.0104 1.376 0.0104 -DZC CAS NAT SINGLE n 1.351 0.0126 1.351 0.0126 -DZC CAP CAS SINGLE n 1.498 0.0104 1.498 0.0104 -DZC CAP CAQ DOUBLE y 1.406 0.0121 1.406 0.0121 -DZC CAL CAQ SINGLE y 1.403 0.0100 1.403 0.0100 -DZC CAK CAL SINGLE n 1.437 0.0100 1.437 0.0100 -DZC CAO CAP SINGLE y 1.400 0.0131 1.400 0.0131 -DZC CBH NBC SINGLE n 1.467 0.0100 1.467 0.0100 -DZC CBD NBC SINGLE n 1.467 0.0100 1.467 0.0100 -DZC CAL CAM DOUBLE y 1.395 0.0100 1.395 0.0100 -DZC CBG CBH SINGLE n 1.511 0.0100 1.511 0.0100 -DZC CBD CBE SINGLE n 1.511 0.0100 1.511 0.0100 -DZC CAA NAB SINGLE y 1.334 0.0126 1.334 0.0126 -DZC CAA CAF DOUBLE y 1.353 0.0187 1.353 0.0187 -DZC CAN CAO DOUBLE y 1.381 0.0104 1.381 0.0104 -DZC CAM CAN SINGLE y 1.382 0.0100 1.382 0.0100 -DZC CBG NBF SINGLE n 1.462 0.0100 1.462 0.0100 -DZC CBE NBF SINGLE n 1.462 0.0100 1.462 0.0100 -DZC CBI NBF SINGLE n 1.462 0.0100 1.462 0.0100 -DZC CAA H1 SINGLE n 1.082 0.0130 0.940 0.0115 -DZC CAC H2 SINGLE n 1.082 0.0130 0.948 0.0200 -DZC CAF H3 SINGLE n 1.082 0.0130 0.941 0.0116 -DZC CAH H4 SINGLE n 1.082 0.0130 0.943 0.0179 -DZC CAM H5 SINGLE n 1.082 0.0130 0.941 0.0168 -DZC CAN H6 SINGLE n 1.082 0.0130 0.945 0.0124 -DZC CAO H7 SINGLE n 1.082 0.0130 0.941 0.0168 -DZC CAR H8 SINGLE n 1.089 0.0100 0.971 0.0135 -DZC CAR H9 SINGLE n 1.089 0.0100 0.971 0.0135 -DZC CAR H10 SINGLE n 1.089 0.0100 0.971 0.0135 -DZC CAW H11 SINGLE n 1.082 0.0130 0.946 0.0100 -DZC CAY H12 SINGLE n 1.082 0.0130 0.938 0.0110 -DZC NAT H13 SINGLE n 1.016 0.0100 0.876 0.0200 -DZC CBA H14 SINGLE n 1.082 0.0130 0.942 0.0139 -DZC CBD H15 SINGLE n 1.089 0.0100 0.980 0.0187 -DZC CBD H16 SINGLE n 1.089 0.0100 0.980 0.0187 -DZC CBE H17 SINGLE n 1.089 0.0100 0.978 0.0109 -DZC CBE H18 SINGLE n 1.089 0.0100 0.978 0.0109 -DZC CBG H19 SINGLE n 1.089 0.0100 0.978 0.0109 -DZC CBG H20 SINGLE n 1.089 0.0100 0.978 0.0109 -DZC CBH H21 SINGLE n 1.089 0.0100 0.980 0.0187 -DZC CBH H22 SINGLE n 1.089 0.0100 0.980 0.0187 -DZC CBI H23 SINGLE n 1.089 0.0100 0.975 0.0100 -DZC CBI H24 SINGLE n 1.089 0.0100 0.975 0.0100 -DZC CBI H25 SINGLE n 1.089 0.0100 0.975 0.0100 +DZC CBB FBL SINGLE n 1.323 0.0200 1.323 0.0200 +DZC CBB FBK SINGLE n 1.323 0.0200 1.323 0.0200 +DZC CBB FBJ SINGLE n 1.323 0.0200 1.323 0.0200 +DZC CAZ CBB SINGLE n 1.487 0.0109 1.487 0.0109 +DZC CAH NAG SINGLE y 1.333 0.0200 1.333 0.0200 +DZC CAD NAG DOUBLE y 1.372 0.0200 1.372 0.0200 +DZC CAH CAI DOUBLE y 1.361 0.0187 1.361 0.0187 +DZC CAZ CBA DOUBLE y 1.387 0.0100 1.387 0.0100 +DZC CAY CAZ SINGLE y 1.385 0.0100 1.385 0.0100 +DZC CAV CBA SINGLE y 1.400 0.0100 1.400 0.0100 +DZC CAQ CAR SINGLE n 1.512 0.0100 1.512 0.0100 +DZC CAI CAJ SINGLE n 1.423 0.0112 1.423 0.0112 +DZC CAI NAE SINGLE y 1.383 0.0150 1.383 0.0150 +DZC CAX CAY DOUBLE y 1.401 0.0100 1.401 0.0100 +DZC CAC CAD SINGLE n 1.382 0.0200 1.382 0.0200 +DZC CAD NAE SINGLE y 1.398 0.0127 1.398 0.0127 +DZC CAJ CAK TRIPLE n 1.198 0.0106 1.198 0.0106 +DZC CAS OAU DOUBLE n 1.226 0.0100 1.226 0.0100 +DZC CAV NAT SINGLE n 1.415 0.0100 1.415 0.0100 +DZC CAV CAW DOUBLE y 1.391 0.0119 1.391 0.0119 +DZC CAC NAB DOUBLE n 1.332 0.0166 1.332 0.0166 +DZC CAW CAX SINGLE y 1.399 0.0100 1.399 0.0100 +DZC CAX NBC SINGLE n 1.402 0.0200 1.402 0.0200 +DZC CAF NAE SINGLE n 1.384 0.0183 1.384 0.0183 +DZC CAS NAT SINGLE n 1.353 0.0118 1.353 0.0118 +DZC CAP CAS SINGLE n 1.499 0.0100 1.499 0.0100 +DZC CAP CAQ DOUBLE y 1.404 0.0100 1.404 0.0100 +DZC CAL CAQ SINGLE y 1.407 0.0100 1.407 0.0100 +DZC CAK CAL SINGLE n 1.435 0.0100 1.435 0.0100 +DZC CAO CAP SINGLE y 1.388 0.0100 1.388 0.0100 +DZC CBH NBC SINGLE n 1.457 0.0149 1.457 0.0149 +DZC CBD NBC SINGLE n 1.457 0.0149 1.457 0.0149 +DZC CAL CAM DOUBLE y 1.398 0.0100 1.398 0.0100 +DZC CBG CBH SINGLE n 1.512 0.0112 1.512 0.0112 +DZC CBD CBE SINGLE n 1.512 0.0112 1.512 0.0112 +DZC CAA NAB SINGLE n 1.332 0.0167 1.332 0.0167 +DZC CAA CAF DOUBLE n 1.370 0.0200 1.370 0.0200 +DZC CAN CAO DOUBLE y 1.382 0.0111 1.382 0.0111 +DZC CAM CAN SINGLE y 1.382 0.0121 1.382 0.0121 +DZC CBG NBF SINGLE n 1.462 0.0119 1.462 0.0119 +DZC CBE NBF SINGLE n 1.462 0.0119 1.462 0.0119 +DZC CBI NBF SINGLE n 1.465 0.0124 1.465 0.0124 +DZC CAA H1 SINGLE n 1.085 0.0150 0.941 0.0177 +DZC CAC H2 SINGLE n 1.085 0.0150 0.940 0.0115 +DZC CAF H3 SINGLE n 1.085 0.0150 0.948 0.0200 +DZC CAH H4 SINGLE n 1.085 0.0150 0.946 0.0200 +DZC CAM H5 SINGLE n 1.085 0.0150 0.943 0.0163 +DZC CAN H6 SINGLE n 1.085 0.0150 0.948 0.0134 +DZC CAO H7 SINGLE n 1.085 0.0150 0.942 0.0169 +DZC CAR H8 SINGLE n 1.092 0.0100 0.972 0.0144 +DZC CAR H9 SINGLE n 1.092 0.0100 0.972 0.0144 +DZC CAR H10 SINGLE n 1.092 0.0100 0.972 0.0144 +DZC CAW H11 SINGLE n 1.085 0.0150 0.944 0.0100 +DZC CAY H12 SINGLE n 1.085 0.0150 0.948 0.0100 +DZC NAT H13 SINGLE n 1.013 0.0120 0.873 0.0200 +DZC CBA H14 SINGLE n 1.085 0.0150 0.941 0.0133 +DZC CBD H15 SINGLE n 1.092 0.0100 0.980 0.0165 +DZC CBD H16 SINGLE n 1.092 0.0100 0.980 0.0165 +DZC CBE H17 SINGLE n 1.092 0.0100 0.983 0.0115 +DZC CBE H18 SINGLE n 1.092 0.0100 0.983 0.0115 +DZC CBG H19 SINGLE n 1.092 0.0100 0.983 0.0115 +DZC CBG H20 SINGLE n 1.092 0.0100 0.983 0.0115 +DZC CBH H21 SINGLE n 1.092 0.0100 0.980 0.0165 +DZC CBH H22 SINGLE n 1.092 0.0100 0.980 0.0165 +DZC CBI H23 SINGLE n 1.092 0.0100 0.980 0.0200 +DZC CBI H24 SINGLE n 1.092 0.0100 0.980 0.0200 +DZC CBI H25 SINGLE n 1.092 0.0100 0.980 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -168,121 +237,122 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DZC NAB CAA CAF 121.625 1.50 -DZC NAB CAA H1 119.019 1.50 -DZC CAF CAA H1 119.357 1.50 -DZC CAD CAC NAB 120.516 1.68 -DZC CAD CAC H2 119.974 1.50 -DZC NAB CAC H2 119.510 1.50 -DZC NAG CAD CAC 130.172 1.89 -DZC NAG CAD NAE 110.419 1.50 -DZC CAC CAD NAE 119.409 1.51 -DZC NAE CAF CAA 119.237 2.13 -DZC NAE CAF H3 120.210 1.50 -DZC CAA CAF H3 120.553 1.50 -DZC NAG CAH CAI 109.423 1.50 -DZC NAG CAH H4 124.014 1.50 -DZC CAI CAH H4 126.563 2.15 -DZC CAH CAI CAJ 128.434 2.48 -DZC CAH CAI NAE 107.643 1.50 -DZC CAJ CAI NAE 123.922 1.50 -DZC CAI CAJ CAK 177.524 1.50 -DZC CAJ CAK CAL 176.888 1.50 -DZC CAQ CAL CAK 119.821 2.09 -DZC CAQ CAL CAM 119.942 1.50 -DZC CAK CAL CAM 120.237 1.50 -DZC CAL CAM CAN 120.565 1.50 -DZC CAL CAM H5 119.771 1.50 -DZC CAN CAM H5 119.663 1.50 -DZC CAO CAN CAM 120.057 1.50 -DZC CAO CAN H6 119.972 1.50 -DZC CAM CAN H6 119.972 1.50 -DZC CAP CAO CAN 120.604 1.50 -DZC CAP CAO H7 119.704 1.50 -DZC CAN CAO H7 119.692 1.50 -DZC CAS CAP CAQ 121.305 1.82 -DZC CAS CAP CAO 119.023 1.50 -DZC CAQ CAP CAO 119.672 1.50 -DZC CAR CAQ CAP 120.758 1.50 -DZC CAR CAQ CAL 120.081 1.50 -DZC CAP CAQ CAL 119.161 1.50 -DZC CAQ CAR H8 109.624 1.50 -DZC CAQ CAR H9 109.624 1.50 -DZC CAQ CAR H10 109.624 1.50 -DZC H8 CAR H9 109.348 1.50 -DZC H8 CAR H10 109.348 1.50 -DZC H9 CAR H10 109.348 1.50 -DZC OAU CAS NAT 123.275 1.50 -DZC OAU CAS CAP 121.264 1.50 -DZC NAT CAS CAP 115.461 1.63 -DZC CBA CAV NAT 119.555 2.89 -DZC CBA CAV CAW 120.444 2.01 -DZC NAT CAV CAW 120.001 3.00 -DZC CAV CAW CAX 120.188 1.81 -DZC CAV CAW H11 120.034 1.50 -DZC CAX CAW H11 119.778 1.50 -DZC CAY CAX CAW 119.557 1.81 -DZC CAY CAX NBC 120.222 1.79 -DZC CAW CAX NBC 120.222 1.79 -DZC CAZ CAY CAX 121.190 1.50 -DZC CAZ CAY H12 119.184 1.50 -DZC CAX CAY H12 119.626 1.50 -DZC CBB CAZ CBA 120.441 1.50 -DZC CBB CAZ CAY 120.719 1.50 -DZC CBA CAZ CAY 118.841 1.50 -DZC CAC NAB CAA 117.976 1.50 -DZC CAI NAE CAD 106.943 1.50 -DZC CAI NAE CAF 131.820 1.50 -DZC CAD NAE CAF 121.238 1.50 -DZC CAH NAG CAD 105.572 1.50 -DZC CAV NAT CAS 126.750 1.50 -DZC CAV NAT H13 116.164 1.66 -DZC CAS NAT H13 117.086 2.38 -DZC CAZ CBA CAV 119.780 1.50 -DZC CAZ CBA H14 120.288 1.50 -DZC CAV CBA H14 119.932 1.50 -DZC FBL CBB FBK 105.974 1.50 -DZC FBL CBB FBJ 105.974 1.50 -DZC FBL CBB CAZ 112.813 1.50 -DZC FBK CBB FBJ 105.974 1.50 -DZC FBK CBB CAZ 112.813 1.50 -DZC FBJ CBB CAZ 112.813 1.50 -DZC NBC CBD CBE 110.858 1.50 -DZC NBC CBD H15 109.542 1.50 -DZC NBC CBD H16 109.542 1.50 -DZC CBE CBD H15 109.514 1.50 -DZC CBE CBD H16 109.514 1.50 -DZC H15 CBD H16 108.196 1.50 -DZC CBD CBE NBF 110.838 1.50 -DZC CBD CBE H17 109.482 1.50 -DZC CBD CBE H18 109.482 1.50 -DZC NBF CBE H17 109.480 1.50 -DZC NBF CBE H18 109.480 1.50 -DZC H17 CBE H18 108.187 1.50 -DZC CBH CBG NBF 110.838 1.50 -DZC CBH CBG H19 109.482 1.50 -DZC CBH CBG H20 109.482 1.50 -DZC NBF CBG H19 109.480 1.50 -DZC NBF CBG H20 109.480 1.50 -DZC H19 CBG H20 108.187 1.50 -DZC NBC CBH CBG 110.858 1.50 -DZC NBC CBH H21 109.542 1.50 -DZC NBC CBH H22 109.542 1.50 -DZC CBG CBH H21 109.514 1.50 -DZC CBG CBH H22 109.514 1.50 -DZC H21 CBH H22 108.196 1.50 -DZC NBF CBI H23 109.526 1.50 -DZC NBF CBI H24 109.526 1.50 -DZC NBF CBI H25 109.526 1.50 -DZC H23 CBI H24 109.428 1.50 -DZC H23 CBI H25 109.428 1.50 -DZC H24 CBI H25 109.428 1.50 -DZC CAX NBC CBH 123.256 1.50 -DZC CAX NBC CBD 123.256 1.50 -DZC CBH NBC CBD 113.487 2.47 -DZC CBG NBF CBE 109.130 1.50 -DZC CBG NBF CBI 110.746 1.50 -DZC CBE NBF CBI 110.746 1.50 +DZC NAB CAA CAF 121.521 2.31 +DZC NAB CAA H1 119.000 1.50 +DZC CAF CAA H1 119.479 3.00 +DZC CAD CAC NAB 118.198 3.00 +DZC CAD CAC H2 121.622 3.00 +DZC NAB CAC H2 120.181 1.50 +DZC NAG CAD CAC 130.190 1.50 +DZC NAG CAD NAE 109.614 1.55 +DZC CAC CAD NAE 120.197 1.50 +DZC NAE CAF CAA 119.908 3.00 +DZC NAE CAF H3 119.791 3.00 +DZC CAA CAF H3 120.301 3.00 +DZC NAG CAH CAI 109.554 3.00 +DZC NAG CAH H4 124.689 1.50 +DZC CAI CAH H4 125.757 3.00 +DZC CAH CAI CAJ 127.536 3.00 +DZC CAH CAI NAE 107.941 2.19 +DZC CAJ CAI NAE 124.524 1.79 +DZC CAI CAJ CAK 180.000 3.00 +DZC CAJ CAK CAL 180.000 3.00 +DZC CAQ CAL CAK 121.482 2.45 +DZC CAQ CAL CAM 120.107 1.50 +DZC CAK CAL CAM 118.411 1.50 +DZC CAL CAM CAN 120.714 1.50 +DZC CAL CAM H5 119.579 1.50 +DZC CAN CAM H5 119.707 1.50 +DZC CAO CAN CAM 120.097 1.50 +DZC CAO CAN H6 119.952 1.50 +DZC CAM CAN H6 119.952 1.50 +DZC CAP CAO CAN 120.602 1.50 +DZC CAP CAO H7 119.726 1.50 +DZC CAN CAO H7 119.672 1.50 +DZC CAS CAP CAQ 121.163 2.47 +DZC CAS CAP CAO 119.186 1.50 +DZC CAQ CAP CAO 119.651 1.50 +DZC CAR CAQ CAP 121.091 1.50 +DZC CAR CAQ CAL 120.079 1.50 +DZC CAP CAQ CAL 118.829 1.50 +DZC CAQ CAR H8 109.690 1.50 +DZC CAQ CAR H9 109.690 1.50 +DZC CAQ CAR H10 109.690 1.50 +DZC H8 CAR H9 109.334 1.91 +DZC H8 CAR H10 109.334 1.91 +DZC H9 CAR H10 109.334 1.91 +DZC OAU CAS NAT 123.254 1.50 +DZC OAU CAS CAP 121.214 1.50 +DZC NAT CAS CAP 115.531 2.41 +DZC CBA CAV NAT 119.546 3.00 +DZC CBA CAV CAW 120.045 3.00 +DZC NAT CAV CAW 120.409 3.00 +DZC CAV CAW CAX 121.107 3.00 +DZC CAV CAW H11 120.044 1.50 +DZC CAX CAW H11 118.859 1.50 +DZC CAY CAX CAW 119.422 3.00 +DZC CAY CAX NBC 120.289 2.31 +DZC CAW CAX NBC 120.289 2.31 +DZC CAZ CAY CAX 120.978 1.50 +DZC CAZ CAY H12 119.256 1.50 +DZC CAX CAY H12 119.766 1.50 +DZC CBB CAZ CBA 120.540 1.50 +DZC CBB CAZ CAY 120.766 1.50 +DZC CBA CAZ CAY 118.694 1.50 +DZC CAC NAB CAA 118.709 3.00 +DZC CAI NAE CAD 107.589 2.73 +DZC CAI NAE CAF 130.943 3.00 +DZC CAD NAE CAF 121.468 1.50 +DZC CAH NAG CAD 105.302 1.70 +DZC CAV NAT CAS 126.678 2.34 +DZC CAV NAT H13 116.264 3.00 +DZC CAS NAT H13 117.058 3.00 +DZC CAZ CBA CAV 119.745 1.50 +DZC CAZ CBA H14 120.302 1.50 +DZC CAV CBA H14 119.954 1.50 +DZC FBL CBB FBK 105.767 3.00 +DZC FBL CBB FBJ 105.767 3.00 +DZC FBL CBB CAZ 112.985 1.80 +DZC FBK CBB FBJ 105.767 3.00 +DZC FBK CBB CAZ 112.985 1.80 +DZC FBJ CBB CAZ 112.985 1.80 +DZC NBC CBD CBE 110.434 1.50 +DZC NBC CBD H15 109.592 1.50 +DZC NBC CBD H16 109.592 1.50 +DZC CBE CBD H15 109.538 1.50 +DZC CBE CBD H16 109.538 1.50 +DZC H15 CBD H16 108.159 1.50 +DZC CBD CBE NBF 110.904 1.50 +DZC CBD CBE H17 109.480 1.50 +DZC CBD CBE H18 109.480 1.50 +DZC NBF CBE H17 109.438 1.50 +DZC NBF CBE H18 109.438 1.50 +DZC H17 CBE H18 108.210 1.50 +DZC CBH CBG NBF 110.904 1.50 +DZC CBH CBG H19 109.480 1.50 +DZC CBH CBG H20 109.480 1.50 +DZC NBF CBG H19 109.438 1.50 +DZC NBF CBG H20 109.438 1.50 +DZC H19 CBG H20 108.210 1.50 +DZC NBC CBH CBG 110.434 1.50 +DZC NBC CBH H21 109.592 1.50 +DZC NBC CBH H22 109.592 1.50 +DZC CBG CBH H21 109.538 1.50 +DZC CBG CBH H22 109.538 1.50 +DZC H21 CBH H22 108.159 1.50 +DZC NBF CBI H23 109.514 1.50 +DZC NBF CBI H24 109.514 1.50 +DZC NBF CBI H25 109.514 1.50 +DZC H23 CBI H24 109.444 1.72 +DZC H23 CBI H25 109.444 1.72 +DZC H24 CBI H25 109.444 1.72 +DZC CAX NBC CBH 122.251 3.00 +DZC CAX NBC CBD 122.251 3.00 +DZC CBH NBC CBD 115.499 2.00 +DZC CBG NBF CBE 109.327 1.83 +DZC CBG NBF CBI 110.681 1.50 +DZC CBE NBF CBI 110.681 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -293,44 +363,42 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DZC const_sp2_sp2_1 CAF CAA NAB CAC 0.000 5.0 2 -DZC const_77 NAB CAA CAF NAE 0.000 10.0 2 -DZC const_41 CAM CAN CAO CAP 0.000 10.0 2 -DZC const_38 CAN CAO CAP CAS 180.000 10.0 2 -DZC const_36 CAS CAP CAQ CAR 0.000 10.0 2 -DZC sp2_sp2_14 CAQ CAP CAS OAU 0.000 5.0 2 -DZC sp2_sp3_19 CAP CAQ CAR H8 150.000 10.0 6 -DZC sp2_sp2_11 OAU CAS NAT CAV 0.000 5.0 2 -DZC const_71 NAT CAV CAW CAX 180.000 10.0 2 -DZC sp2_sp2_1 CBA CAV NAT CAS 180.000 5.0 2 -DZC const_51 NAT CAV CBA CAZ 180.000 10.0 2 -DZC const_65 CAV CAW CAX CAY 0.000 10.0 2 -DZC const_61 CAW CAX CAY CAZ 0.000 10.0 2 -DZC sp2_sp2_5 CAY CAX NBC CBH 180.000 5.0 2 -DZC const_58 CAX CAY CAZ CBB 180.000 10.0 2 -DZC const_sp2_sp2_6 NAB CAC CAD NAG 180.000 5.0 2 -DZC const_sp2_sp2_3 CAD CAC NAB CAA 0.000 5.0 2 -DZC const_55 CBB CAZ CBA CAV 180.000 10.0 2 -DZC sp2_sp3_13 CBA CAZ CBB FBL 150.000 10.0 6 -DZC sp3_sp3_22 NBC CBD CBE NBF 180.000 10.0 3 -DZC sp2_sp3_4 CAX NBC CBD CBE 180.000 10.0 6 -DZC sp3_sp3_17 CBD CBE NBF CBI 180.000 10.0 3 -DZC const_sp2_sp2_9 NAG CAD NAE CAI 0.000 5.0 2 -DZC const_18 CAC CAD NAG CAH 180.000 10.0 2 -DZC sp3_sp3_1 NBF CBG CBH NBC 60.000 10.0 3 -DZC sp3_sp3_11 CBH CBG NBF CBI 60.000 10.0 3 -DZC sp2_sp3_10 CAX NBC CBH CBG 180.000 10.0 6 -DZC sp3_sp3_32 H23 CBI NBF CBG -60.000 10.0 3 -DZC const_14 CAA CAF NAE CAI 180.000 10.0 2 -DZC const_19 CAI CAH NAG CAD 0.000 10.0 2 -DZC const_22 NAG CAH CAI CAJ 180.000 10.0 2 -DZC const_27 CAJ CAI NAE CAD 180.000 10.0 2 -DZC other_tor_1 CAK CAJ CAI CAH 90.000 10.0 1 -DZC other_tor_3 CAI CAJ CAK CAL 180.000 10.0 1 -DZC other_tor_4 CAJ CAK CAL CAQ 90.000 10.0 1 -DZC const_32 CAK CAL CAQ CAR 0.000 10.0 2 -DZC const_75 CAK CAL CAM CAN 180.000 10.0 2 -DZC const_45 CAL CAM CAN CAO 0.000 10.0 2 +DZC sp2_sp2_1 CAF CAA NAB CAC 0.000 5.0 1 +DZC sp2_sp2_2 NAB CAA CAF NAE 0.000 5.0 1 +DZC const_0 CAM CAN CAO CAP 0.000 0.0 1 +DZC const_1 CAN CAO CAP CAS 180.000 0.0 1 +DZC const_2 CAS CAP CAQ CAR 0.000 0.0 1 +DZC sp2_sp2_3 CAQ CAP CAS OAU 0.000 5.0 2 +DZC sp2_sp3_1 CAP CAQ CAR H8 150.000 20.0 6 +DZC sp2_sp2_4 OAU CAS NAT CAV 0.000 5.0 2 +DZC const_3 NAT CAV CAW CAX 180.000 0.0 1 +DZC sp2_sp2_5 CBA CAV NAT CAS 180.000 5.0 2 +DZC const_4 NAT CAV CBA CAZ 180.000 0.0 1 +DZC const_5 CAV CAW CAX CAY 0.000 0.0 1 +DZC const_6 CAW CAX CAY CAZ 0.000 0.0 1 +DZC sp2_sp2_6 CAY CAX NBC CBH 180.000 5.0 2 +DZC const_7 CAX CAY CAZ CBB 180.000 0.0 1 +DZC sp2_sp2_7 NAB CAC CAD NAG 180.000 5.0 1 +DZC sp2_sp2_8 CAD CAC NAB CAA 0.000 5.0 1 +DZC const_8 CBB CAZ CBA CAV 180.000 0.0 1 +DZC sp2_sp3_2 CBA CAZ CBB FBL 150.000 20.0 6 +DZC sp3_sp3_1 NBC CBD CBE NBF 180.000 10.0 3 +DZC sp2_sp3_3 CAX NBC CBD CBE 180.000 20.0 6 +DZC sp3_sp3_2 CBD CBE NBF CBI 180.000 10.0 3 +DZC const_9 NAG CAD NAE CAI 0.000 0.0 1 +DZC const_10 CAC CAD NAG CAH 180.000 0.0 1 +DZC sp3_sp3_3 NBF CBG CBH NBC 60.000 10.0 3 +DZC sp3_sp3_4 CBH CBG NBF CBI 60.000 10.0 3 +DZC sp2_sp3_4 CAX NBC CBH CBG 180.000 20.0 6 +DZC sp3_sp3_5 H23 CBI NBF CBG -60.000 10.0 3 +DZC sp2_sp2_9 CAA CAF NAE CAI 180.000 5.0 1 +DZC const_11 CAI CAH NAG CAD 0.000 0.0 1 +DZC const_12 NAG CAH CAI CAJ 180.000 0.0 1 +DZC const_13 CAJ CAI NAE CAD 180.000 0.0 1 +DZC const_14 CAK CAL CAQ CAR 0.000 0.0 1 +DZC const_15 CAK CAL CAM CAN 180.000 0.0 1 +DZC const_16 CAL CAM CAN CAO 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -339,81 +407,126 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -DZC chir_1 CBB FBL FBK FBJ both -DZC chir_2 NBF CBG CBE CBI both +DZC chir_1 CBB FBL FBK FBJ both +DZC chir_2 NBF CBG CBE CBI both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DZC plan-1 CAA 0.020 -DZC plan-1 CAC 0.020 -DZC plan-1 CAD 0.020 -DZC plan-1 CAF 0.020 -DZC plan-1 CAH 0.020 -DZC plan-1 CAI 0.020 -DZC plan-1 CAJ 0.020 -DZC plan-1 H1 0.020 -DZC plan-1 H2 0.020 -DZC plan-1 H3 0.020 -DZC plan-1 H4 0.020 -DZC plan-1 NAB 0.020 -DZC plan-1 NAE 0.020 -DZC plan-1 NAG 0.020 -DZC plan-2 CAK 0.020 -DZC plan-2 CAL 0.020 -DZC plan-2 CAM 0.020 -DZC plan-2 CAN 0.020 -DZC plan-2 CAO 0.020 -DZC plan-2 CAP 0.020 -DZC plan-2 CAQ 0.020 -DZC plan-2 CAR 0.020 -DZC plan-2 CAS 0.020 -DZC plan-2 H5 0.020 -DZC plan-2 H6 0.020 -DZC plan-2 H7 0.020 -DZC plan-3 CAV 0.020 -DZC plan-3 CAW 0.020 -DZC plan-3 CAX 0.020 -DZC plan-3 CAY 0.020 -DZC plan-3 CAZ 0.020 -DZC plan-3 CBA 0.020 -DZC plan-3 CBB 0.020 -DZC plan-3 H11 0.020 -DZC plan-3 H12 0.020 -DZC plan-3 H14 0.020 -DZC plan-3 NAT 0.020 -DZC plan-3 NBC 0.020 -DZC plan-4 CAP 0.020 -DZC plan-4 CAS 0.020 -DZC plan-4 NAT 0.020 -DZC plan-4 OAU 0.020 -DZC plan-5 CAS 0.020 -DZC plan-5 CAV 0.020 -DZC plan-5 H13 0.020 -DZC plan-5 NAT 0.020 -DZC plan-6 CAX 0.020 -DZC plan-6 CBD 0.020 -DZC plan-6 CBH 0.020 -DZC plan-6 NBC 0.020 +DZC plan-1 CAK 0.020 +DZC plan-1 CAL 0.020 +DZC plan-1 CAM 0.020 +DZC plan-1 CAN 0.020 +DZC plan-1 CAO 0.020 +DZC plan-1 CAP 0.020 +DZC plan-1 CAQ 0.020 +DZC plan-1 CAR 0.020 +DZC plan-1 CAS 0.020 +DZC plan-1 H5 0.020 +DZC plan-1 H6 0.020 +DZC plan-1 H7 0.020 +DZC plan-2 CAV 0.020 +DZC plan-2 CAW 0.020 +DZC plan-2 CAX 0.020 +DZC plan-2 CAY 0.020 +DZC plan-2 CAZ 0.020 +DZC plan-2 CBA 0.020 +DZC plan-2 CBB 0.020 +DZC plan-2 H11 0.020 +DZC plan-2 H12 0.020 +DZC plan-2 H14 0.020 +DZC plan-2 NAT 0.020 +DZC plan-2 NBC 0.020 +DZC plan-3 CAC 0.020 +DZC plan-3 CAD 0.020 +DZC plan-3 CAF 0.020 +DZC plan-3 CAH 0.020 +DZC plan-3 CAI 0.020 +DZC plan-3 CAJ 0.020 +DZC plan-3 H4 0.020 +DZC plan-3 NAE 0.020 +DZC plan-3 NAG 0.020 +DZC plan-4 CAA 0.020 +DZC plan-4 CAF 0.020 +DZC plan-4 H1 0.020 +DZC plan-4 NAB 0.020 +DZC plan-5 CAC 0.020 +DZC plan-5 CAD 0.020 +DZC plan-5 H2 0.020 +DZC plan-5 NAB 0.020 +DZC plan-6 CAA 0.020 +DZC plan-6 CAF 0.020 +DZC plan-6 H3 0.020 +DZC plan-6 NAE 0.020 +DZC plan-7 CAP 0.020 +DZC plan-7 CAS 0.020 +DZC plan-7 NAT 0.020 +DZC plan-7 OAU 0.020 +DZC plan-8 CAS 0.020 +DZC plan-8 CAV 0.020 +DZC plan-8 H13 0.020 +DZC plan-8 NAT 0.020 +DZC plan-9 CAX 0.020 +DZC plan-9 CBD 0.020 +DZC plan-9 CBH 0.020 +DZC plan-9 NBC 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DZC ring-1 CAA NO +DZC ring-1 CAC NO +DZC ring-1 CAD NO +DZC ring-1 CAF NO +DZC ring-1 NAB NO +DZC ring-1 NAE NO +DZC ring-2 CAL YES +DZC ring-2 CAM YES +DZC ring-2 CAN YES +DZC ring-2 CAO YES +DZC ring-2 CAP YES +DZC ring-2 CAQ YES +DZC ring-3 CAV YES +DZC ring-3 CAW YES +DZC ring-3 CAX YES +DZC ring-3 CAY YES +DZC ring-3 CAZ YES +DZC ring-3 CBA YES +DZC ring-4 CAD YES +DZC ring-4 CAH YES +DZC ring-4 CAI YES +DZC ring-4 NAE YES +DZC ring-4 NAG YES +DZC ring-5 CBD NO +DZC ring-5 CBE NO +DZC ring-5 CBG NO +DZC ring-5 CBH NO +DZC ring-5 NBC NO +DZC ring-5 NBF NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -DZC InChI InChI 1.03 InChI=1S/C28H25F3N6O/c1-19-20(6-7-23-17-33-26-18-32-8-9-37(23)26)4-3-5-25(19)27(38)34-22-14-21(28(29,30)31)15-24(16-22)36-12-10-35(2)11-13-36/h3-5,8-9,14-18H,10-13H2,1-2H3,(H,34,38) -DZC InChIKey InChI 1.03 MFTCKIGOHVOPIP-UHFFFAOYSA-N -DZC SMILES_CANONICAL CACTVS 3.385 CN1CCN(CC1)c2cc(NC(=O)c3cccc(C#Cc4cnc5cnccn45)c3C)cc(c2)C(F)(F)F -DZC SMILES CACTVS 3.385 CN1CCN(CC1)c2cc(NC(=O)c3cccc(C#Cc4cnc5cnccn45)c3C)cc(c2)C(F)(F)F -DZC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1c(cccc1C(=O)Nc2cc(cc(c2)N3CCN(CC3)C)C(F)(F)F)C#Cc4cnc5n4ccnc5 -DZC SMILES "OpenEye OEToolkits" 2.0.7 Cc1c(cccc1C(=O)Nc2cc(cc(c2)N3CCN(CC3)C)C(F)(F)F)C#Cc4cnc5n4ccnc5 +DZC InChI InChI 1.03 "InChI=1S/C28H25F3N6O/c1-19-20(6-7-23-17-33-26-18-32-8-9-37(23)26)4-3-5-25(19)27(38)34-22-14-21(28(29,30)31)15-24(16-22)36-12-10-35(2)11-13-36/h3-5,8-9,14-18H,10-13H2,1-2H3,(H,34,38)" +DZC InChIKey InChI 1.03 MFTCKIGOHVOPIP-UHFFFAOYSA-N +DZC SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2cc(NC(=O)c3cccc(C#Cc4cnc5cnccn45)c3C)cc(c2)C(F)(F)F" +DZC SMILES CACTVS 3.385 "CN1CCN(CC1)c2cc(NC(=O)c3cccc(C#Cc4cnc5cnccn45)c3C)cc(c2)C(F)(F)F" +DZC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cccc1C(=O)Nc2cc(cc(c2)N3CCN(CC3)C)C(F)(F)F)C#Cc4cnc5n4ccnc5" +DZC SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(cccc1C(=O)Nc2cc(cc(c2)N3CCN(CC3)C)C(F)(F)F)C#Cc4cnc5n4ccnc5" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DZC acedrg 243 "dictionary generator" -DZC acedrg_database 11 "data source" -DZC rdkit 2017.03.2 "Chemoinformatics tool" -DZC refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DZC acedrg 326 "dictionary generator" +DZC acedrg_database 12 "data source" +DZC rdkit 2023.03.3 "Chemoinformatics tool" +DZC servalcat 0.4.120 'optimization tool' diff --git a/e/E1B.cif b/e/E1B.cif index 2ebd8a2cf..a4e6d5f1a 100644 --- a/e/E1B.cif +++ b/e/E1B.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,106 +7,150 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -E1B E1B "5-[(3-ethynylphenyl)amino]pyrimido[4,5-c]quinoline-8-carboxylic acid" NON-POLYMER 37 26 . -# +E1B E1B "5-[(3-ethynylphenyl)amino]pyrimido[4,5-c]quinoline-8-carboxylic acid" NON-POLYMER 37 26 . + data_comp_E1B -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -E1B N1 N NRD6 0 23.952 -27.922 10.407 -E1B C2 C CR16 0 23.814 -26.950 11.325 -E1B N3 N NRD6 0 23.418 -27.094 12.569 -E1B C4 C CR66 0 23.112 -28.368 12.983 -E1B C5 C CR66 0 23.221 -29.466 12.098 -E1B C6 C CR16 0 23.664 -29.168 10.771 -E1B CAA C CSP 0 24.843 -29.858 20.212 -E1B OAB O OC -1 22.382 -34.975 15.325 -E1B OAC O O 0 21.011 -35.325 13.639 -E1B CAD C CSP 0 24.163 -29.133 19.583 -E1B CAE C CR16 0 21.564 -26.606 18.681 -E1B CAG C CR16 0 22.390 -27.416 19.439 -E1B CAH C CR16 0 21.619 -26.641 17.292 -E1B CAI C CR16 0 22.617 -33.185 12.353 -E1B CAJ C CR16 0 22.949 -31.972 11.818 -E1B CAL C CR16 0 23.347 -28.311 17.411 -E1B CAM C CR16 0 22.122 -32.169 14.471 -E1B NAP N NRD6 0 22.364 -29.806 14.778 -E1B NAQ N NH1 0 22.558 -27.521 15.223 -E1B CAR C C 0 21.837 -34.632 14.261 -E1B CAS C CR6 0 23.291 -28.278 18.811 -E1B CAT C CR6 0 22.509 -27.497 16.647 -E1B CAU C CR6 0 22.198 -33.295 13.689 -E1B CAV C CR6 0 22.675 -28.580 14.342 -E1B CAW C CR66 0 22.463 -30.905 13.936 -E1B CAY C CR66 0 22.886 -30.787 12.588 -E1B H2 H H 0 24.021 -26.079 11.050 -E1B H6 H H 0 23.755 -29.864 10.140 -E1B HAA H H 0 25.363 -30.460 20.713 -E1B HAE H H 0 20.961 -26.029 19.106 -E1B HAG H H 0 22.345 -27.385 20.378 -E1B HAH H H 0 21.052 -26.086 16.783 -E1B HAI H H 0 22.670 -33.959 11.814 -E1B HAJ H H 0 23.228 -31.934 10.916 -E1B HAL H H 0 23.950 -28.892 16.978 -E1B HAM H H 0 21.842 -32.241 15.365 -E1B HNAQ H H 0 22.502 -26.735 14.872 +E1B N1 N1 N N20 0 23.278 -27.790 10.346 +E1B C2 C2 C CR16 0 23.248 -26.872 11.312 +E1B N3 N3 N N20 0 23.109 -27.096 12.598 +E1B C4 C4 C CR66 0 22.979 -28.406 12.984 +E1B C5 C5 C CR66 0 23.000 -29.454 12.037 +E1B C6 C6 C CR16 0 23.159 -29.064 10.680 +E1B CAA CAA C CSP 0 22.965 -30.319 20.615 +E1B OAB OAB O OC -1 22.287 -34.933 15.437 +E1B OAC OAC O O 0 22.430 -35.782 13.409 +E1B CAD CAD C CSP 0 22.889 -29.409 19.875 +E1B CAE CAE C CR16 0 22.569 -25.943 18.562 +E1B CAG CAG C CR16 0 22.657 -26.995 19.450 +E1B CAH CAH C CR16 0 22.621 -26.165 17.196 +E1B CAI CAI C CR16 0 22.724 -33.214 12.217 +E1B CAJ CAJ C CR16 0 22.861 -31.964 11.696 +E1B CAL CAL C CR16 0 22.845 -28.516 17.590 +E1B CAM CAM C CR16 0 22.567 -32.304 14.440 +E1B NAP NAP N N20 0 22.691 -29.957 14.802 +E1B NAQ NAQ N NH1 0 22.805 -27.650 15.273 +E1B CAR CAR C C 0 22.420 -34.797 14.192 +E1B CAS CAS C CR6 0 22.795 -28.296 18.969 +E1B CAT CAT C CR6 0 22.747 -27.458 16.688 +E1B CAU CAU C CR6 0 22.573 -33.399 13.614 +E1B CAV CAV C CR6 0 22.827 -28.704 14.397 +E1B CAW CAW C CR66 0 22.709 -31.006 13.904 +E1B CAY CAY C CR66 0 22.860 -30.815 12.514 +E1B H2 H2 H H 0 23.336 -25.975 11.047 +E1B H6 H6 H H 0 23.178 -29.718 10.004 +E1B HAA HAA H H 0 23.026 -31.049 21.209 +E1B HAE HAE H H 0 22.475 -25.062 18.888 +E1B HAG HAG H H 0 22.623 -26.834 20.379 +E1B HAH HAH H H 0 22.556 -25.435 16.603 +E1B HAI HAI H H 0 22.730 -33.956 11.642 +E1B HAJ HAJ H H 0 22.960 -31.875 10.761 +E1B HAL HAL H H 0 22.939 -29.393 17.268 +E1B HAM HAM H H 0 22.468 -32.406 15.368 +E1B HNAQ HNAQ H H 0 22.839 -26.886 14.857 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +E1B N1 N[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H){2|C<3>} +E1B C2 C[6a](N[6a]C[6a,6a])(N[6a]C[6a])(H){1|H<1>,2|C<3>} +E1B N3 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]H){1|N<2>,1|N<3>,2|C<3>} +E1B C4 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]N)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +E1B C5 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a]N[6a])(C[6a]N[6a]H){1|H<1>,1|N<2>,1|N<3>,3|C<3>} +E1B C6 C[6a](C[6a,6a]C[6a,6a]2)(N[6a]C[6a])(H){1|H<1>,1|N<2>,3|C<3>} +E1B CAA C(CC[6a])(H) +E1B OAB O(CC[6a]O) +E1B OAC O(CC[6a]O) +E1B CAD C(C[6a]C[6a]2)(CH) +E1B CAE C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|N<3>} +E1B CAG C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +E1B CAH C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +E1B CAI C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +E1B CAJ C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|N<2>,4|C<3>} +E1B CAL C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +E1B CAM C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(H){1|H<1>,3|C<3>} +E1B NAP N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]N){1|H<1>,1|N<2>,3|C<3>} +E1B NAQ N(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(H) +E1B CAR C(C[6a]C[6a]2)(O)2 +E1B CAS C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|H<1>,1|N<3>} +E1B CAT C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<2>,1|C<3>,1|H<1>} +E1B CAU C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|N<2>} +E1B CAV C[6a](C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a])(NC[6a]H){4|C<3>} +E1B CAW C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|H<1>,1|N<3>,4|C<3>} +E1B CAY C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H){2|C<3>,2|N<2>,3|H<1>} +E1B H2 H(C[6a]N[6a]2) +E1B H6 H(C[6a]C[6a,6a]N[6a]) +E1B HAA H(CC) +E1B HAE H(C[6a]C[6a]2) +E1B HAG H(C[6a]C[6a]2) +E1B HAH H(C[6a]C[6a]2) +E1B HAI H(C[6a]C[6a]2) +E1B HAJ H(C[6a]C[6a,6a]C[6a]) +E1B HAL H(C[6a]C[6a]2) +E1B HAM H(C[6a]C[6a,6a]C[6a]) +E1B HNAQ H(NC[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -E1B N1 C6 DOUBLE y 1.322 0.0151 1.322 0.0151 -E1B N1 C2 SINGLE y 1.336 0.0127 1.336 0.0127 -E1B C2 N3 DOUBLE y 1.307 0.0108 1.307 0.0108 -E1B N3 C4 SINGLE y 1.370 0.0100 1.370 0.0100 -E1B C4 C5 DOUBLE y 1.410 0.0100 1.410 0.0100 -E1B C4 CAV SINGLE y 1.420 0.0200 1.420 0.0200 -E1B C5 C6 SINGLE y 1.416 0.0200 1.416 0.0200 -E1B C5 CAY SINGLE y 1.443 0.0100 1.443 0.0100 -E1B CAA CAD TRIPLE n 1.177 0.0147 1.177 0.0147 -E1B OAB CAR SINGLE n 1.244 0.0200 1.244 0.0200 -E1B OAC CAR DOUBLE n 1.244 0.0200 1.244 0.0200 -E1B CAD CAS SINGLE n 1.444 0.0100 1.444 0.0100 -E1B CAE CAH DOUBLE y 1.387 0.0100 1.387 0.0100 -E1B CAE CAG SINGLE y 1.379 0.0100 1.379 0.0100 -E1B CAG CAS DOUBLE y 1.393 0.0100 1.393 0.0100 -E1B CAH CAT SINGLE y 1.389 0.0100 1.389 0.0100 -E1B CAI CAJ SINGLE y 1.363 0.0106 1.363 0.0106 -E1B CAI CAU DOUBLE y 1.400 0.0130 1.400 0.0130 -E1B CAJ CAY DOUBLE y 1.409 0.0100 1.409 0.0100 -E1B CAL CAT DOUBLE y 1.391 0.0105 1.391 0.0105 -E1B CAL CAS SINGLE y 1.399 0.0100 1.399 0.0100 -E1B CAM CAU SINGLE y 1.369 0.0116 1.369 0.0116 -E1B CAM CAW DOUBLE y 1.410 0.0100 1.410 0.0100 -E1B NAP CAW SINGLE y 1.376 0.0169 1.376 0.0169 -E1B NAP CAV DOUBLE y 1.317 0.0184 1.317 0.0184 -E1B NAQ CAV SINGLE n 1.371 0.0180 1.371 0.0180 -E1B NAQ CAT SINGLE n 1.423 0.0100 1.423 0.0100 -E1B CAR CAU SINGLE n 1.498 0.0200 1.498 0.0200 -E1B CAW CAY SINGLE y 1.411 0.0100 1.411 0.0100 -E1B C2 H2 SINGLE n 1.082 0.0130 0.937 0.0100 -E1B C6 H6 SINGLE n 1.082 0.0130 0.946 0.0187 -E1B CAA HAA SINGLE n 1.048 0.0100 0.940 0.0200 -E1B CAE HAE SINGLE n 1.082 0.0130 0.937 0.0100 -E1B CAG HAG SINGLE n 1.082 0.0130 0.941 0.0168 -E1B CAH HAH SINGLE n 1.082 0.0130 0.943 0.0178 -E1B CAI HAI SINGLE n 1.082 0.0130 0.944 0.0200 -E1B CAJ HAJ SINGLE n 1.082 0.0130 0.948 0.0200 -E1B CAL HAL SINGLE n 1.082 0.0130 0.943 0.0189 -E1B CAM HAM SINGLE n 1.082 0.0130 0.940 0.0100 -E1B NAQ HNAQ SINGLE n 1.016 0.0100 0.862 0.0200 +E1B N1 C6 DOUBLE y 1.322 0.0141 1.322 0.0141 +E1B N1 C2 SINGLE y 1.331 0.0159 1.331 0.0159 +E1B C2 N3 DOUBLE y 1.312 0.0100 1.312 0.0100 +E1B N3 C4 SINGLE y 1.372 0.0115 1.372 0.0115 +E1B C4 C5 DOUBLE y 1.422 0.0189 1.422 0.0189 +E1B C4 CAV SINGLE y 1.451 0.0113 1.451 0.0113 +E1B C5 C6 SINGLE y 1.419 0.0100 1.419 0.0100 +E1B C5 CAY SINGLE y 1.446 0.0100 1.446 0.0100 +E1B CAA CAD TRIPLE n 1.175 0.0200 1.175 0.0200 +E1B OAB CAR SINGLE n 1.255 0.0175 1.255 0.0175 +E1B OAC CAR DOUBLE n 1.255 0.0175 1.255 0.0175 +E1B CAD CAS SINGLE n 1.439 0.0100 1.439 0.0100 +E1B CAE CAH DOUBLE y 1.385 0.0100 1.385 0.0100 +E1B CAE CAG SINGLE y 1.381 0.0100 1.381 0.0100 +E1B CAG CAS DOUBLE y 1.396 0.0100 1.396 0.0100 +E1B CAH CAT SINGLE y 1.390 0.0108 1.390 0.0108 +E1B CAI CAJ SINGLE y 1.362 0.0107 1.362 0.0107 +E1B CAI CAU DOUBLE y 1.416 0.0102 1.416 0.0102 +E1B CAJ CAY DOUBLE y 1.406 0.0100 1.406 0.0100 +E1B CAL CAT DOUBLE y 1.390 0.0100 1.390 0.0100 +E1B CAL CAS SINGLE y 1.398 0.0100 1.398 0.0100 +E1B CAM CAU SINGLE y 1.370 0.0100 1.370 0.0100 +E1B CAM CAW DOUBLE y 1.411 0.0100 1.411 0.0100 +E1B NAP CAW SINGLE y 1.378 0.0130 1.378 0.0130 +E1B NAP CAV DOUBLE y 1.320 0.0145 1.320 0.0145 +E1B NAQ CAV SINGLE n 1.363 0.0100 1.363 0.0100 +E1B NAQ CAT SINGLE n 1.420 0.0100 1.420 0.0100 +E1B CAR CAU SINGLE n 1.509 0.0115 1.509 0.0115 +E1B CAW CAY SINGLE y 1.409 0.0100 1.409 0.0100 +E1B C2 H2 SINGLE n 1.085 0.0150 0.939 0.0103 +E1B C6 H6 SINGLE n 1.085 0.0150 0.943 0.0155 +E1B CAA HAA SINGLE n 1.044 0.0220 0.943 0.0200 +E1B CAE HAE SINGLE n 1.085 0.0150 0.944 0.0135 +E1B CAG HAG SINGLE n 1.085 0.0150 0.943 0.0163 +E1B CAH HAH SINGLE n 1.085 0.0150 0.942 0.0189 +E1B CAI HAI SINGLE n 1.085 0.0150 0.940 0.0163 +E1B CAJ HAJ SINGLE n 1.085 0.0150 0.947 0.0200 +E1B CAL HAL SINGLE n 1.085 0.0150 0.943 0.0181 +E1B CAM HAM SINGLE n 1.085 0.0150 0.939 0.0100 +E1B NAQ HNAQ SINGLE n 1.013 0.0120 0.868 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -115,68 +158,69 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -E1B C6 N1 C2 117.102 1.54 -E1B N1 C2 N3 126.053 1.50 -E1B N1 C2 H2 117.138 1.50 -E1B N3 C2 H2 116.809 1.50 -E1B C2 N3 C4 115.653 1.50 -E1B N3 C4 C5 121.176 1.50 -E1B N3 C4 CAV 118.864 1.50 -E1B C5 C4 CAV 119.960 1.50 -E1B C4 C5 C6 118.462 2.01 -E1B C4 C5 CAY 119.070 1.50 -E1B C6 C5 CAY 122.468 1.78 -E1B N1 C6 C5 121.554 1.76 -E1B N1 C6 H6 119.215 1.50 -E1B C5 C6 H6 119.231 1.50 -E1B CAD CAA HAA 178.126 3.00 -E1B CAA CAD CAS 178.059 1.50 -E1B CAH CAE CAG 120.496 1.50 -E1B CAH CAE HAE 119.656 1.50 -E1B CAG CAE HAE 119.848 1.50 -E1B CAE CAG CAS 120.177 1.50 -E1B CAE CAG HAG 119.883 1.50 -E1B CAS CAG HAG 119.940 1.50 -E1B CAE CAH CAT 120.008 1.50 -E1B CAE CAH HAH 120.121 1.50 -E1B CAT CAH HAH 119.871 1.50 -E1B CAJ CAI CAU 120.959 1.50 -E1B CAJ CAI HAI 119.379 1.50 -E1B CAU CAI HAI 119.662 1.50 -E1B CAI CAJ CAY 121.291 1.50 -E1B CAI CAJ HAJ 119.160 1.50 -E1B CAY CAJ HAJ 119.549 1.50 -E1B CAT CAL CAS 120.636 1.50 -E1B CAT CAL HAL 119.481 1.50 -E1B CAS CAL HAL 119.883 1.50 -E1B CAU CAM CAW 120.155 1.50 -E1B CAU CAM HAM 119.685 1.50 -E1B CAW CAM HAM 120.161 1.50 -E1B CAW NAP CAV 119.313 1.50 -E1B CAV NAQ CAT 129.001 2.16 -E1B CAV NAQ HNAQ 116.959 3.00 -E1B CAT NAQ HNAQ 114.040 3.00 -E1B OAB CAR OAC 124.345 1.50 -E1B OAB CAR CAU 117.827 1.50 -E1B OAC CAR CAU 117.827 1.50 -E1B CAD CAS CAG 120.900 1.50 -E1B CAD CAS CAL 119.652 1.50 -E1B CAG CAS CAL 119.448 1.50 -E1B CAH CAT CAL 119.235 1.50 -E1B CAH CAT NAQ 120.480 3.00 -E1B CAL CAT NAQ 120.285 2.70 -E1B CAI CAU CAM 119.723 1.50 -E1B CAI CAU CAR 120.275 1.50 -E1B CAM CAU CAR 120.002 1.50 -E1B C4 CAV NAP 120.545 1.50 -E1B C4 CAV NAQ 121.150 2.28 -E1B NAP CAV NAQ 118.305 3.00 -E1B CAM CAW NAP 117.753 1.50 -E1B CAM CAW CAY 120.206 1.50 -E1B NAP CAW CAY 122.042 1.50 -E1B C5 CAY CAJ 123.263 1.50 -E1B C5 CAY CAW 119.070 1.50 -E1B CAJ CAY CAW 117.667 1.50 +E1B C6 N1 C2 117.065 2.27 +E1B N1 C2 N3 125.833 1.50 +E1B N1 C2 H2 117.158 1.50 +E1B N3 C2 H2 117.009 1.50 +E1B C2 N3 C4 115.920 1.50 +E1B N3 C4 C5 121.283 1.50 +E1B N3 C4 CAV 118.725 1.50 +E1B C5 C4 CAV 119.992 1.72 +E1B C4 C5 C6 118.349 3.00 +E1B C4 C5 CAY 118.922 1.50 +E1B C6 C5 CAY 122.730 1.50 +E1B N1 C6 C5 121.551 3.00 +E1B N1 C6 H6 119.474 2.22 +E1B C5 C6 H6 118.975 1.50 +E1B CAD CAA HAA 180.000 3.00 +E1B CAA CAD CAS 180.000 3.00 +E1B CAH CAE CAG 120.527 1.50 +E1B CAH CAE HAE 119.640 1.50 +E1B CAG CAE HAE 119.833 1.50 +E1B CAE CAG CAS 120.042 1.50 +E1B CAE CAG HAG 119.959 1.50 +E1B CAS CAG HAG 119.999 1.50 +E1B CAE CAH CAT 119.925 1.50 +E1B CAE CAH HAH 120.160 1.50 +E1B CAT CAH HAH 119.915 1.50 +E1B CAJ CAI CAU 120.553 1.50 +E1B CAJ CAI HAI 119.628 1.50 +E1B CAU CAI HAI 119.819 1.50 +E1B CAI CAJ CAY 121.266 1.50 +E1B CAI CAJ HAJ 119.192 1.50 +E1B CAY CAJ HAJ 119.547 1.50 +E1B CAT CAL CAS 120.685 1.50 +E1B CAT CAL HAL 119.398 1.50 +E1B CAS CAL HAL 119.917 1.50 +E1B CAU CAM CAW 119.966 1.95 +E1B CAU CAM HAM 120.446 1.50 +E1B CAW CAM HAM 119.588 1.50 +E1B CAW NAP CAV 119.306 1.50 +E1B CAV NAQ CAT 128.451 3.00 +E1B CAV NAQ HNAQ 117.144 3.00 +E1B CAT NAQ HNAQ 114.405 3.00 +E1B OAB CAR OAC 124.328 2.43 +E1B OAB CAR CAU 117.836 1.50 +E1B OAC CAR CAU 117.836 1.50 +E1B CAD CAS CAG 120.680 1.50 +E1B CAD CAS CAL 119.746 1.50 +E1B CAG CAS CAL 119.565 1.50 +E1B CAH CAT CAL 119.256 1.50 +E1B CAH CAT NAQ 122.665 3.00 +E1B CAL CAT NAQ 118.078 3.00 +E1B CAI CAU CAM 120.880 1.50 +E1B CAI CAU CAR 119.705 1.50 +E1B CAM CAU CAR 119.415 1.50 +E1B C4 CAV NAP 120.669 1.50 +E1B C4 CAV NAQ 120.977 3.00 +E1B NAP CAV NAQ 118.354 3.00 +E1B CAM CAW NAP 117.830 1.50 +E1B CAM CAW CAY 119.981 1.50 +E1B NAP CAW CAY 122.189 1.50 +E1B C5 CAY CAJ 123.730 1.50 +E1B C5 CAY CAW 118.922 1.50 +E1B CAJ CAY CAW 117.349 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -187,104 +231,141 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -E1B const_63 N3 C2 N1 C6 0.000 10.0 2 -E1B const_sp2_sp2_1 C5 C6 N1 C2 0.000 5.0 2 -E1B const_69 CAH CAE CAG CAS 0.000 10.0 2 -E1B const_27 CAG CAE CAH CAT 0.000 10.0 2 -E1B const_44 CAE CAG CAS CAD 180.000 10.0 2 -E1B const_32 CAE CAH CAT NAQ 180.000 10.0 2 -E1B const_47 CAU CAI CAJ CAY 0.000 10.0 2 -E1B const_74 CAJ CAI CAU CAR 180.000 10.0 2 -E1B const_52 CAI CAJ CAY C5 180.000 10.0 2 -E1B const_40 CAT CAL CAS CAD 180.000 10.0 2 -E1B const_36 CAS CAL CAT NAQ 180.000 10.0 2 -E1B const_60 CAW CAM CAU CAR 180.000 10.0 2 -E1B const_56 CAU CAM CAW NAP 180.000 10.0 2 -E1B const_26 NAQ CAV NAP CAW 180.000 10.0 2 -E1B const_24 CAM CAW NAP CAV 180.000 10.0 2 -E1B sp2_sp2_5 CAH CAT NAQ CAV 180.000 5.0 2 -E1B sp2_sp2_1 C4 CAV NAQ CAT 180.000 5.0 2 -E1B sp2_sp2_9 OAB CAR CAU CAI 180.000 5.0 2 -E1B const_13 N1 C2 N3 C4 0.000 10.0 2 -E1B const_20 CAM CAW CAY C5 180.000 10.0 2 -E1B const_11 C5 C4 N3 C2 0.000 10.0 2 -E1B const_68 N3 C4 CAV NAQ 0.000 10.0 2 -E1B const_sp2_sp2_7 N3 C4 C5 C6 0.000 5.0 2 -E1B const_16 C4 C5 CAY CAJ 180.000 10.0 2 -E1B const_sp2_sp2_3 C4 C5 C6 N1 0.000 5.0 2 -E1B other_tor_1 HAA CAA CAD CAS 180.000 10.0 1 -E1B other_tor_2 CAA CAD CAS CAG 90.000 10.0 1 +E1B const_0 N3 C2 N1 C6 0.000 0.0 1 +E1B const_1 C5 C6 N1 C2 0.000 0.0 1 +E1B const_2 CAH CAE CAG CAS 0.000 0.0 1 +E1B const_3 CAG CAE CAH CAT 0.000 0.0 1 +E1B const_4 CAE CAG CAS CAD 180.000 0.0 1 +E1B const_5 CAE CAH CAT NAQ 180.000 0.0 1 +E1B const_6 CAU CAI CAJ CAY 0.000 0.0 1 +E1B const_7 CAJ CAI CAU CAR 180.000 0.0 1 +E1B const_8 CAI CAJ CAY C5 180.000 0.0 1 +E1B const_9 CAT CAL CAS CAD 180.000 0.0 1 +E1B const_10 CAS CAL CAT NAQ 180.000 0.0 1 +E1B const_11 CAW CAM CAU CAR 180.000 0.0 1 +E1B const_12 CAU CAM CAW NAP 180.000 0.0 1 +E1B const_13 NAQ CAV NAP CAW 180.000 0.0 1 +E1B const_14 CAM CAW NAP CAV 180.000 0.0 1 +E1B sp2_sp2_1 CAH CAT NAQ CAV 180.000 5.0 2 +E1B sp2_sp2_2 C4 CAV NAQ CAT 180.000 5.0 2 +E1B sp2_sp2_3 OAB CAR CAU CAI 180.000 5.0 2 +E1B const_15 N1 C2 N3 C4 0.000 0.0 1 +E1B const_16 CAM CAW CAY C5 180.000 0.0 1 +E1B const_17 C5 C4 N3 C2 0.000 0.0 1 +E1B const_18 N3 C4 CAV NAQ 0.000 0.0 1 +E1B const_19 N3 C4 C5 C6 0.000 0.0 1 +E1B const_20 C4 C5 CAY CAJ 180.000 0.0 1 +E1B const_21 C4 C5 C6 N1 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -E1B plan-1 C2 0.020 -E1B plan-1 C4 0.020 -E1B plan-1 C5 0.020 -E1B plan-1 C6 0.020 -E1B plan-1 CAJ 0.020 -E1B plan-1 CAM 0.020 -E1B plan-1 CAV 0.020 -E1B plan-1 CAW 0.020 -E1B plan-1 CAY 0.020 -E1B plan-1 H2 0.020 -E1B plan-1 H6 0.020 -E1B plan-1 N1 0.020 -E1B plan-1 N3 0.020 -E1B plan-1 NAP 0.020 -E1B plan-1 NAQ 0.020 -E1B plan-2 CAD 0.020 -E1B plan-2 CAE 0.020 -E1B plan-2 CAG 0.020 -E1B plan-2 CAH 0.020 -E1B plan-2 CAL 0.020 -E1B plan-2 CAS 0.020 -E1B plan-2 CAT 0.020 -E1B plan-2 HAE 0.020 -E1B plan-2 HAG 0.020 -E1B plan-2 HAH 0.020 -E1B plan-2 HAL 0.020 -E1B plan-2 NAQ 0.020 -E1B plan-3 C5 0.020 -E1B plan-3 CAI 0.020 -E1B plan-3 CAJ 0.020 -E1B plan-3 CAM 0.020 -E1B plan-3 CAR 0.020 -E1B plan-3 CAU 0.020 -E1B plan-3 CAW 0.020 -E1B plan-3 CAY 0.020 -E1B plan-3 HAI 0.020 -E1B plan-3 HAJ 0.020 -E1B plan-3 HAM 0.020 -E1B plan-3 NAP 0.020 -E1B plan-4 CAT 0.020 -E1B plan-4 CAV 0.020 -E1B plan-4 HNAQ 0.020 -E1B plan-4 NAQ 0.020 -E1B plan-5 CAR 0.020 -E1B plan-5 CAU 0.020 -E1B plan-5 OAB 0.020 -E1B plan-5 OAC 0.020 +E1B plan-1 C2 0.020 +E1B plan-1 C4 0.020 +E1B plan-1 C5 0.020 +E1B plan-1 C6 0.020 +E1B plan-1 CAV 0.020 +E1B plan-1 CAY 0.020 +E1B plan-1 H2 0.020 +E1B plan-1 H6 0.020 +E1B plan-1 N1 0.020 +E1B plan-1 N3 0.020 +E1B plan-2 CAD 0.020 +E1B plan-2 CAE 0.020 +E1B plan-2 CAG 0.020 +E1B plan-2 CAH 0.020 +E1B plan-2 CAL 0.020 +E1B plan-2 CAS 0.020 +E1B plan-2 CAT 0.020 +E1B plan-2 HAE 0.020 +E1B plan-2 HAG 0.020 +E1B plan-2 HAH 0.020 +E1B plan-2 HAL 0.020 +E1B plan-2 NAQ 0.020 +E1B plan-3 C5 0.020 +E1B plan-3 CAI 0.020 +E1B plan-3 CAJ 0.020 +E1B plan-3 CAM 0.020 +E1B plan-3 CAR 0.020 +E1B plan-3 CAU 0.020 +E1B plan-3 CAW 0.020 +E1B plan-3 CAY 0.020 +E1B plan-3 HAI 0.020 +E1B plan-3 HAJ 0.020 +E1B plan-3 HAM 0.020 +E1B plan-3 NAP 0.020 +E1B plan-4 C4 0.020 +E1B plan-4 C5 0.020 +E1B plan-4 C6 0.020 +E1B plan-4 CAJ 0.020 +E1B plan-4 CAM 0.020 +E1B plan-4 CAV 0.020 +E1B plan-4 CAW 0.020 +E1B plan-4 CAY 0.020 +E1B plan-4 N3 0.020 +E1B plan-4 NAP 0.020 +E1B plan-4 NAQ 0.020 +E1B plan-5 CAT 0.020 +E1B plan-5 CAV 0.020 +E1B plan-5 HNAQ 0.020 +E1B plan-5 NAQ 0.020 +E1B plan-6 CAR 0.020 +E1B plan-6 CAU 0.020 +E1B plan-6 OAB 0.020 +E1B plan-6 OAC 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +E1B ring-1 N1 YES +E1B ring-1 C2 YES +E1B ring-1 N3 YES +E1B ring-1 C4 YES +E1B ring-1 C5 YES +E1B ring-1 C6 YES +E1B ring-2 CAE YES +E1B ring-2 CAG YES +E1B ring-2 CAH YES +E1B ring-2 CAL YES +E1B ring-2 CAS YES +E1B ring-2 CAT YES +E1B ring-3 CAI YES +E1B ring-3 CAJ YES +E1B ring-3 CAM YES +E1B ring-3 CAU YES +E1B ring-3 CAW YES +E1B ring-3 CAY YES +E1B ring-4 C4 YES +E1B ring-4 C5 YES +E1B ring-4 NAP YES +E1B ring-4 CAV YES +E1B ring-4 CAW YES +E1B ring-4 CAY YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -E1B SMILES ACDLabs 12.01 O=C(O)c3cc2nc(c1ncncc1c2cc3)Nc4cc(C#C)ccc4 -E1B SMILES_CANONICAL CACTVS 3.370 OC(=O)c1ccc2c(c1)nc(Nc3cccc(c3)C#C)c4ncncc24 -E1B SMILES CACTVS 3.370 OC(=O)c1ccc2c(c1)nc(Nc3cccc(c3)C#C)c4ncncc24 -E1B SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 C#Cc1cccc(c1)Nc2c3c(cncn3)c4ccc(cc4n2)C(=O)O -E1B SMILES "OpenEye OEToolkits" 1.7.0 C#Cc1cccc(c1)Nc2c3c(cncn3)c4ccc(cc4n2)C(=O)O -E1B InChI InChI 1.03 InChI=1S/C20H12N4O2/c1-2-12-4-3-5-14(8-12)23-19-18-16(10-21-11-22-18)15-7-6-13(20(25)26)9-17(15)24-19/h1,3-11H,(H,23,24)(H,25,26) -E1B InChIKey InChI 1.03 HJGFPNFAFSFDNN-UHFFFAOYSA-N +E1B SMILES ACDLabs 12.01 "O=C(O)c3cc2nc(c1ncncc1c2cc3)Nc4cc(C#C)ccc4" +E1B SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1ccc2c(c1)nc(Nc3cccc(c3)C#C)c4ncncc24" +E1B SMILES CACTVS 3.370 "OC(=O)c1ccc2c(c1)nc(Nc3cccc(c3)C#C)c4ncncc24" +E1B SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C#Cc1cccc(c1)Nc2c3c(cncn3)c4ccc(cc4n2)C(=O)O" +E1B SMILES "OpenEye OEToolkits" 1.7.0 "C#Cc1cccc(c1)Nc2c3c(cncn3)c4ccc(cc4n2)C(=O)O" +E1B InChI InChI 1.03 "InChI=1S/C20H12N4O2/c1-2-12-4-3-5-14(8-12)23-19-18-16(10-21-11-22-18)15-7-6-13(20(25)26)9-17(15)24-19/h1,3-11H,(H,23,24)(H,25,26)" +E1B InChIKey InChI 1.03 HJGFPNFAFSFDNN-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -E1B acedrg 243 "dictionary generator" -E1B acedrg_database 11 "data source" -E1B rdkit 2017.03.2 "Chemoinformatics tool" -E1B refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +E1B acedrg 326 "dictionary generator" +E1B acedrg_database 12 "data source" +E1B rdkit 2023.03.3 "Chemoinformatics tool" +E1B servalcat 0.4.120 'optimization tool' diff --git a/e/E56.cif b/e/E56.cif index 76325b217..80f3563a1 100644 --- a/e/E56.cif +++ b/e/E56.cif @@ -7,127 +7,180 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -E56 E56 3-[4-[6-chloranyl-5-[[(3R)-pyrrolidin-3-yl]amino]-1H-indazol-3-yl]pyrazol-1-yl]benzenecarbonitrile NON-POLYMER 47 29 . +E56 E56 "3-[4-[6-chloranyl-5-[[(3R)-pyrrolidin-3-yl]amino]-1H-indazol-3-yl]pyrazol-1-yl]benzenecarbonitrile" NON-POLYMER 47 29 . data_comp_E56 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -E56 C16 C CR16 0 22.876 -8.312 -21.939 -E56 C19 C CSP 0 23.102 -6.316 -20.525 -E56 C02 C CR6 0 12.569 -9.889 -17.380 -E56 C03 C CR16 0 12.752 -10.933 -18.276 -E56 C04 C CR56 0 14.037 -11.129 -18.785 -E56 C07 C CR5 0 16.225 -10.794 -19.109 -E56 C08 C CR5 0 17.586 -10.296 -19.075 -E56 C09 C CR15 0 18.384 -10.030 -17.967 -E56 C12 C CR15 0 18.353 -9.996 -20.171 -E56 C13 C CR6 0 20.676 -9.145 -20.469 -E56 C14 C CR16 0 21.119 -9.914 -21.532 -E56 C15 C CR16 0 22.220 -9.487 -22.260 -E56 C17 C CR6 0 22.428 -7.541 -20.869 -E56 C18 C CR16 0 21.324 -7.959 -20.134 -E56 C21 C CR56 0 15.114 -10.309 -18.413 -E56 C22 C CR16 0 14.906 -9.262 -17.508 -E56 C23 C CR6 0 13.639 -9.059 -16.998 -E56 C25 C CH1 0 13.829 -6.621 -16.337 -E56 C26 C CH2 0 13.164 -5.632 -15.384 -E56 C27 C CH2 0 12.814 -4.435 -16.247 -E56 C29 C CH2 0 13.441 -6.100 -17.722 -E56 N05 N NR5 0 14.528 -12.038 -19.656 -E56 N06 N NRD5 0 15.854 -11.844 -19.859 -E56 N10 N NRD5 0 19.569 -9.591 -18.350 -E56 N11 N NR5 0 19.546 -9.569 -19.713 -E56 N20 N NSP 0 23.672 -5.355 -20.257 -E56 N24 N NH1 0 13.422 -8.025 -16.101 -E56 N28 N NT1 0 13.474 -4.646 -17.538 -E56 CL1 CL CL 0 10.981 -9.618 -16.729 -E56 H1 H H 0 23.621 -8.038 -22.443 -E56 H2 H H 0 12.043 -11.482 -18.529 -E56 H3 H H 0 18.138 -10.138 -17.068 -E56 H4 H H 0 18.093 -10.072 -21.071 -E56 H5 H H 0 20.678 -10.714 -21.757 -E56 H6 H H 0 22.524 -10.005 -22.980 -E56 H7 H H 0 21.016 -7.443 -19.409 -E56 H8 H H 0 15.619 -8.711 -17.255 -E56 H9 H H 0 14.811 -6.549 -16.237 -E56 H10 H H 0 12.353 -6.020 -14.984 -E56 H11 H H 0 13.781 -5.373 -14.663 -E56 H12 H H 0 13.135 -3.600 -15.835 -E56 H13 H H 0 11.839 -4.366 -16.372 -E56 H14 H H 0 12.543 -6.395 -17.984 -E56 H15 H H 0 14.086 -6.375 -18.408 -E56 H16 H H 0 14.098 -12.684 -20.063 -E56 H17 H H 0 13.026 -8.226 -15.349 -E56 H18 H H 0 12.973 -4.290 -18.152 +E56 C16 C1 C CR16 0 -7.324 1.877 -0.196 +E56 C19 C2 C CSP 0 -8.112 -0.362 -0.826 +E56 C02 C3 C CR6 0 3.499 -2.624 -0.158 +E56 C03 C4 C CR16 0 2.564 -3.631 -0.030 +E56 C04 C5 C CR56 0 1.225 -3.260 0.063 +E56 C07 C6 C CR5 0 -0.602 -1.909 0.157 +E56 C08 C7 C CR5 0 -1.528 -0.775 0.162 +E56 C09 C8 C CR15 0 -1.239 0.576 0.341 +E56 C12 C9 C CR15 0 -2.902 -0.833 0.040 +E56 C13 C10 C CR6 0 -4.721 0.918 0.025 +E56 C14 C11 C CR16 0 -4.994 2.257 0.267 +E56 C15 C12 C CR16 0 -6.293 2.721 0.162 +E56 C17 C13 C CR6 0 -7.052 0.540 -0.451 +E56 C18 C14 C CR16 0 -5.747 0.061 -0.345 +E56 C21 C15 C CR56 0 0.836 -1.913 0.031 +E56 C22 C16 C CR16 0 1.808 -0.922 -0.096 +E56 C23 C17 C CR6 0 3.137 -1.275 -0.190 +E56 C25 C18 C CH1 0 4.124 1.130 -0.442 +E56 C26 C19 C CH2 0 5.363 1.808 -1.060 +E56 C27 C20 C CH2 0 6.090 2.464 0.103 +E56 C29 C21 C CH2 0 4.006 1.820 0.924 +E56 N05 N1 N NH1 0 0.078 -3.989 0.192 +E56 N06 N2 N N20 0 -1.024 -3.181 0.231 +E56 N10 N3 N N20 0 -2.334 1.304 0.302 +E56 N11 N4 N NH0 0 -3.377 0.429 0.123 +E56 N20 N5 N NSP 0 -8.951 -1.079 -1.124 +E56 N24 N6 N NH1 0 4.199 -0.320 -0.327 +E56 N28 N7 N N31 0 5.380 2.124 1.343 +E56 CL1 CL1 CL CL 0 5.173 -3.055 -0.279 +E56 H1 H1 H H 0 -8.204 2.209 -0.266 +E56 H2 H2 H H 0 2.819 -4.531 -0.011 +E56 H3 H3 H H 0 -0.397 0.955 0.463 +E56 H4 H4 H H 0 -3.405 -1.618 -0.092 +E56 H5 H5 H H 0 -4.306 2.848 0.516 +E56 H6 H6 H H 0 -6.474 3.631 0.335 +E56 H7 H7 H H 0 -5.569 -0.847 -0.518 +E56 H8 H8 H H 0 1.549 -0.023 -0.118 +E56 H9 H9 H H 0 3.336 1.371 -0.985 +E56 H10 H10 H H 0 5.087 2.486 -1.714 +E56 H11 H11 H H 0 5.940 1.140 -1.490 +E56 H12 H12 H H 0 7.007 2.150 0.151 +E56 H13 H13 H H 0 6.113 3.427 -0.011 +E56 H14 H14 H H 0 3.477 2.647 0.859 +E56 H15 H15 H H 0 3.577 1.226 1.580 +E56 H16 H16 H H 0 0.015 -4.863 0.235 +E56 H17 H17 H H 0 4.999 -0.670 -0.323 +E56 H18 H18 H H 0 5.760 1.421 1.682 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +E56 C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +E56 C19 C(C[6a]C[6a]2)(N) +E56 C02 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]N)(Cl){1|C<3>,1|H<1>,1|N<3>} +E56 C03 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]Cl)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +E56 C04 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]H){1|Cl<1>,1|H<1>,2|C<3>} +E56 C07 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(N[5a]N[5a]){1|N<2>,1|N<3>,2|C<3>,4|H<1>} +E56 C08 C[5a](C[5a]C[5a,6a]N[5a])(C[5a]N[5a]H)2{1|N<3>,3|C<3>} +E56 C09 C[5a](C[5a]C[5a]2)(N[5a]N[5a])(H){1|H<1>,1|N<2>,2|C<3>} +E56 C12 C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(H){1|H<1>,1|N<2>,3|C<3>} +E56 C13 C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|C<2>,2|H<1>,3|C<3>} +E56 C14 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +E56 C15 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|N<3>} +E56 C17 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|H<1>,1|N<3>} +E56 C18 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|H<1>} +E56 C21 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]H){1|N<3>,2|H<1>,3|C<3>} +E56 C22 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]N)(H){1|Cl<1>,1|N<2>,1|N<3>,2|C<3>} +E56 C23 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]Cl)(NC[5]H){1|H<1>,2|C<3>} +E56 C25 C[5](C[5]C[5]HH)(C[5]N[5]HH)(NC[6a]H)(H){3|H<1>} +E56 C26 C[5](C[5]C[5]HN)(C[5]N[5]HH)(H)2{3|H<1>} +E56 C27 C[5](C[5]C[5]HH)(N[5]C[5]H)(H)2{1|N<3>,3|H<1>} +E56 C29 C[5](C[5]C[5]HN)(N[5]C[5]H)(H)2{4|H<1>} +E56 N05 N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){1|H<1>,3|C<3>} +E56 N06 N[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H){4|C<3>} +E56 N10 N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>} +E56 N11 N[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){3|C<3>,3|H<1>} +E56 N20 N(CC[6a]) +E56 N24 N(C[6a]C[6a]2)(C[5]C[5]2H)(H) +E56 N28 N[5](C[5]C[5]HH)2(H){1|N<3>,3|H<1>} +E56 CL1 Cl(C[6a]C[6a]2) +E56 H1 H(C[6a]C[6a]2) +E56 H2 H(C[6a]C[5a,6a]C[6a]) +E56 H3 H(C[5a]C[5a]N[5a]) +E56 H4 H(C[5a]C[5a]N[5a]) +E56 H5 H(C[6a]C[6a]2) +E56 H6 H(C[6a]C[6a]2) +E56 H7 H(C[6a]C[6a]2) +E56 H8 H(C[6a]C[5a,6a]C[6a]) +E56 H9 H(C[5]C[5]2N) +E56 H10 H(C[5]C[5]2H) +E56 H11 H(C[5]C[5]2H) +E56 H12 H(C[5]C[5]N[5]H) +E56 H13 H(C[5]C[5]N[5]H) +E56 H14 H(C[5]C[5]N[5]H) +E56 H15 H(C[5]C[5]N[5]H) +E56 H16 H(N[5a]C[5a,6a]N[5a]) +E56 H17 H(NC[6a]C[5]) +E56 H18 H(N[5]C[5]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -E56 C16 C15 DOUBLE y 1.379 0.0100 1.379 0.0100 +E56 C16 C15 DOUBLE y 1.381 0.0100 1.381 0.0100 E56 C14 C15 SINGLE y 1.384 0.0100 1.384 0.0100 -E56 C16 C17 SINGLE y 1.388 0.0100 1.388 0.0100 +E56 C16 C17 SINGLE y 1.389 0.0100 1.389 0.0100 E56 C13 C14 DOUBLE y 1.383 0.0100 1.383 0.0100 -E56 C19 C17 SINGLE n 1.440 0.0100 1.440 0.0100 -E56 C17 C18 DOUBLE y 1.387 0.0103 1.387 0.0103 -E56 C13 C18 SINGLE y 1.389 0.0100 1.389 0.0100 +E56 C19 C17 SINGLE n 1.441 0.0100 1.441 0.0100 +E56 C17 C18 DOUBLE y 1.394 0.0100 1.394 0.0100 +E56 C13 C18 SINGLE y 1.383 0.0102 1.383 0.0102 E56 C13 N11 SINGLE n 1.423 0.0100 1.423 0.0100 -E56 C12 N11 SINGLE y 1.349 0.0100 1.349 0.0100 -E56 C08 C12 DOUBLE y 1.381 0.0200 1.381 0.0200 -E56 C19 N20 TRIPLE n 1.149 0.0200 1.149 0.0200 -E56 N10 N11 SINGLE y 1.361 0.0100 1.361 0.0100 -E56 N05 N06 SINGLE y 1.352 0.0123 1.352 0.0123 -E56 C07 N06 DOUBLE y 1.340 0.0100 1.340 0.0100 -E56 C07 C08 SINGLE n 1.449 0.0166 1.449 0.0166 -E56 C08 C09 SINGLE y 1.391 0.0200 1.391 0.0200 -E56 C04 N05 SINGLE y 1.352 0.0101 1.352 0.0101 -E56 C07 C21 SINGLE y 1.400 0.0187 1.400 0.0187 -E56 C09 N10 DOUBLE y 1.318 0.0100 1.318 0.0100 -E56 C04 C21 DOUBLE y 1.406 0.0100 1.406 0.0100 -E56 C03 C04 SINGLE y 1.394 0.0101 1.394 0.0101 +E56 C12 N11 SINGLE y 1.346 0.0100 1.346 0.0100 +E56 C08 C12 DOUBLE y 1.386 0.0200 1.386 0.0200 +E56 C19 N20 TRIPLE n 1.143 0.0104 1.143 0.0104 +E56 N10 N11 SINGLE y 1.369 0.0100 1.369 0.0100 +E56 N05 N06 SINGLE y 1.354 0.0200 1.354 0.0200 +E56 C07 N06 DOUBLE y 1.337 0.0141 1.337 0.0141 +E56 C07 C08 SINGLE n 1.461 0.0100 1.461 0.0100 +E56 C08 C09 SINGLE y 1.394 0.0100 1.394 0.0100 +E56 C04 N05 SINGLE y 1.364 0.0200 1.364 0.0200 +E56 C07 C21 SINGLE y 1.446 0.0200 1.446 0.0200 +E56 C09 N10 DOUBLE y 1.317 0.0100 1.317 0.0100 +E56 C04 C21 DOUBLE y 1.409 0.0100 1.409 0.0100 +E56 C03 C04 SINGLE y 1.394 0.0100 1.394 0.0100 E56 C21 C22 SINGLE y 1.396 0.0100 1.396 0.0100 -E56 C02 C03 DOUBLE y 1.384 0.0100 1.384 0.0100 -E56 C29 N28 SINGLE n 1.466 0.0121 1.466 0.0121 -E56 C25 C29 SINGLE n 1.531 0.0175 1.531 0.0175 -E56 C22 C23 DOUBLE y 1.376 0.0100 1.376 0.0100 -E56 C02 C23 SINGLE y 1.398 0.0118 1.398 0.0118 -E56 C02 CL1 SINGLE n 1.737 0.0106 1.737 0.0106 -E56 C27 N28 SINGLE n 1.464 0.0100 1.464 0.0100 -E56 C23 N24 SINGLE n 1.382 0.0200 1.382 0.0200 -E56 C25 N24 SINGLE n 1.475 0.0200 1.475 0.0200 -E56 C25 C26 SINGLE n 1.524 0.0200 1.524 0.0200 -E56 C26 C27 SINGLE n 1.513 0.0175 1.513 0.0175 -E56 C16 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -E56 C03 H2 SINGLE n 1.082 0.0130 0.932 0.0200 -E56 C09 H3 SINGLE n 1.082 0.0130 0.939 0.0167 -E56 C12 H4 SINGLE n 1.082 0.0130 0.940 0.0146 -E56 C14 H5 SINGLE n 1.082 0.0130 0.941 0.0130 -E56 C15 H6 SINGLE n 1.082 0.0130 0.937 0.0100 -E56 C18 H7 SINGLE n 1.082 0.0130 0.942 0.0168 -E56 C22 H8 SINGLE n 1.082 0.0130 0.936 0.0142 -E56 C25 H9 SINGLE n 1.089 0.0100 0.990 0.0173 -E56 C26 H10 SINGLE n 1.089 0.0100 0.984 0.0106 -E56 C26 H11 SINGLE n 1.089 0.0100 0.984 0.0106 -E56 C27 H12 SINGLE n 1.089 0.0100 0.985 0.0100 -E56 C27 H13 SINGLE n 1.089 0.0100 0.985 0.0100 -E56 C29 H14 SINGLE n 1.089 0.0100 0.981 0.0178 -E56 C29 H15 SINGLE n 1.089 0.0100 0.981 0.0178 -E56 N05 H16 SINGLE n 1.016 0.0100 0.876 0.0200 -E56 N24 H17 SINGLE n 1.016 0.0100 0.873 0.0200 -E56 N28 H18 SINGLE n 1.036 0.0160 0.869 0.0200 +E56 C02 C03 DOUBLE y 1.378 0.0122 1.378 0.0122 +E56 C29 N28 SINGLE n 1.461 0.0193 1.461 0.0193 +E56 C25 C29 SINGLE n 1.532 0.0163 1.532 0.0163 +E56 C22 C23 DOUBLE y 1.373 0.0100 1.373 0.0100 +E56 C02 C23 SINGLE y 1.393 0.0100 1.393 0.0100 +E56 C02 CL1 SINGLE n 1.732 0.0115 1.732 0.0115 +E56 C27 N28 SINGLE n 1.462 0.0200 1.462 0.0200 +E56 C23 N24 SINGLE n 1.399 0.0200 1.399 0.0200 +E56 C25 N24 SINGLE n 1.448 0.0100 1.448 0.0100 +E56 C25 C26 SINGLE n 1.538 0.0161 1.538 0.0161 +E56 C26 C27 SINGLE n 1.517 0.0200 1.517 0.0200 +E56 C16 H1 SINGLE n 1.085 0.0150 0.943 0.0163 +E56 C03 H2 SINGLE n 1.085 0.0150 0.935 0.0180 +E56 C09 H3 SINGLE n 1.085 0.0150 0.936 0.0200 +E56 C12 H4 SINGLE n 1.085 0.0150 0.942 0.0200 +E56 C14 H5 SINGLE n 1.085 0.0150 0.941 0.0135 +E56 C15 H6 SINGLE n 1.085 0.0150 0.944 0.0135 +E56 C18 H7 SINGLE n 1.085 0.0150 0.943 0.0113 +E56 C22 H8 SINGLE n 1.085 0.0150 0.942 0.0200 +E56 C25 H9 SINGLE n 1.092 0.0100 0.987 0.0197 +E56 C26 H10 SINGLE n 1.092 0.0100 0.982 0.0155 +E56 C26 H11 SINGLE n 1.092 0.0100 0.982 0.0155 +E56 C27 H12 SINGLE n 1.092 0.0100 0.970 0.0200 +E56 C27 H13 SINGLE n 1.092 0.0100 0.970 0.0200 +E56 C29 H14 SINGLE n 1.092 0.0100 0.983 0.0138 +E56 C29 H15 SINGLE n 1.092 0.0100 0.983 0.0138 +E56 N05 H16 SINGLE n 1.013 0.0120 0.877 0.0200 +E56 N24 H17 SINGLE n 1.013 0.0120 0.870 0.0200 +E56 N28 H18 SINGLE n 1.018 0.0520 0.862 0.0200 loop_ _chem_comp_angle.comp_id @@ -136,93 +189,93 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -E56 C15 C16 C17 119.205 1.50 -E56 C15 C16 H1 120.157 1.50 -E56 C17 C16 H1 120.638 1.50 -E56 C17 C19 N20 177.968 1.50 -E56 C03 C02 C23 120.972 1.50 -E56 C03 C02 CL1 118.990 1.50 -E56 C23 C02 CL1 120.038 1.53 -E56 C04 C03 C02 117.624 1.50 -E56 C04 C03 H2 121.196 1.50 -E56 C02 C03 H2 121.180 1.50 -E56 N05 C04 C21 106.863 1.50 -E56 N05 C04 C03 130.776 1.50 -E56 C21 C04 C03 122.361 1.50 -E56 N06 C07 C08 123.224 2.44 -E56 N06 C07 C21 108.974 1.50 -E56 C08 C07 C21 127.802 2.00 -E56 C12 C08 C07 125.491 2.48 -E56 C12 C08 C09 106.513 1.50 -E56 C07 C08 C09 127.996 3.00 -E56 C08 C09 N10 109.858 1.50 -E56 C08 C09 H3 126.520 3.00 -E56 N10 C09 H3 123.621 1.83 -E56 N11 C12 C08 107.758 1.50 -E56 N11 C12 H4 126.210 1.62 -E56 C08 C12 H4 126.032 1.50 -E56 C14 C13 C18 121.283 1.50 -E56 C14 C13 N11 119.537 1.50 -E56 C18 C13 N11 119.180 1.50 -E56 C15 C14 C13 119.282 1.50 -E56 C15 C14 H5 120.425 1.50 -E56 C13 C14 H5 120.293 1.50 -E56 C16 C15 C14 120.667 1.50 -E56 C16 C15 H6 119.786 1.50 -E56 C14 C15 H6 119.547 1.50 -E56 C16 C17 C19 120.384 1.50 -E56 C16 C17 C18 119.383 1.50 -E56 C19 C17 C18 120.233 1.50 -E56 C17 C18 C13 120.181 1.50 -E56 C17 C18 H7 119.979 1.50 -E56 C13 C18 H7 119.840 1.50 -E56 C07 C21 C04 107.323 2.91 -E56 C07 C21 C22 132.661 2.09 -E56 C04 C21 C22 120.016 1.50 -E56 C21 C22 C23 118.854 1.50 -E56 C21 C22 H8 120.218 1.50 -E56 C23 C22 H8 120.928 1.50 -E56 C22 C23 C02 120.174 1.64 -E56 C22 C23 N24 119.913 2.08 -E56 C02 C23 N24 119.913 2.08 -E56 C29 C25 N24 112.360 2.19 -E56 C29 C25 C26 104.443 2.26 -E56 C29 C25 H9 108.495 1.50 -E56 N24 C25 C26 112.360 2.19 -E56 N24 C25 H9 108.828 1.83 -E56 C26 C25 H9 108.708 1.50 -E56 C25 C26 C27 104.455 1.77 -E56 C25 C26 H10 110.783 1.50 -E56 C25 C26 H11 110.783 1.50 -E56 C27 C26 H10 110.776 1.50 -E56 C27 C26 H11 110.776 1.50 -E56 H10 C26 H11 108.877 1.50 -E56 N28 C27 C26 106.151 1.55 -E56 N28 C27 H12 110.395 1.50 -E56 N28 C27 H13 110.395 1.50 -E56 C26 C27 H12 111.137 1.50 -E56 C26 C27 H13 111.137 1.50 -E56 H12 C27 H13 108.731 1.50 -E56 N28 C29 C25 103.104 2.01 -E56 N28 C29 H14 110.393 1.50 -E56 N28 C29 H15 110.393 1.50 -E56 C25 C29 H14 111.532 1.50 -E56 C25 C29 H15 111.532 1.50 -E56 H14 C29 H15 109.055 1.50 -E56 N06 N05 C04 110.589 1.50 -E56 N06 N05 H16 121.235 3.00 -E56 C04 N05 H16 128.177 2.98 -E56 N05 N06 C07 106.251 1.50 -E56 N11 N10 C09 105.223 1.50 -E56 C13 N11 C12 128.233 1.50 -E56 C13 N11 N10 121.119 2.56 -E56 C12 N11 N10 110.648 1.50 -E56 C23 N24 C25 123.428 2.76 -E56 C23 N24 H17 117.815 2.27 -E56 C25 N24 H17 118.759 1.72 -E56 C29 N28 C27 103.992 1.50 -E56 C29 N28 H18 107.738 2.27 -E56 C27 N28 H18 107.704 1.80 +E56 C15 C16 C17 119.216 1.50 +E56 C15 C16 H1 120.178 1.50 +E56 C17 C16 H1 120.607 1.50 +E56 C17 C19 N20 180.000 3.00 +E56 C03 C02 C23 120.995 1.50 +E56 C03 C02 CL1 118.983 1.50 +E56 C23 C02 CL1 120.022 2.37 +E56 C04 C03 C02 117.687 1.50 +E56 C04 C03 H2 121.130 1.50 +E56 C02 C03 H2 121.183 1.50 +E56 N05 C04 C21 106.787 1.50 +E56 N05 C04 C03 130.815 2.43 +E56 C21 C04 C03 122.398 1.50 +E56 N06 C07 C08 122.592 3.00 +E56 N06 C07 C21 108.924 1.50 +E56 C08 C07 C21 128.484 3.00 +E56 C12 C08 C07 126.113 3.00 +E56 C12 C08 C09 107.819 3.00 +E56 C07 C08 C09 126.068 3.00 +E56 C08 C09 N10 109.396 3.00 +E56 C08 C09 H3 126.379 3.00 +E56 N10 C09 H3 124.226 3.00 +E56 N11 C12 C08 107.444 1.50 +E56 N11 C12 H4 125.590 3.00 +E56 C08 C12 H4 126.966 3.00 +E56 C14 C13 C18 121.304 1.50 +E56 C14 C13 N11 119.510 1.50 +E56 C18 C13 N11 119.186 1.50 +E56 C15 C14 C13 119.411 1.50 +E56 C15 C14 H5 120.360 1.50 +E56 C13 C14 H5 120.229 1.50 +E56 C16 C15 C14 120.841 1.50 +E56 C16 C15 H6 119.677 1.50 +E56 C14 C15 H6 119.482 1.50 +E56 C16 C17 C19 120.602 1.50 +E56 C16 C17 C18 119.547 1.50 +E56 C19 C17 C18 119.851 1.50 +E56 C17 C18 C13 119.681 1.50 +E56 C17 C18 H7 120.316 1.50 +E56 C13 C18 H7 120.003 1.50 +E56 C07 C21 C04 107.218 1.88 +E56 C07 C21 C22 132.789 3.00 +E56 C04 C21 C22 119.993 1.50 +E56 C21 C22 C23 118.783 1.50 +E56 C21 C22 H8 120.203 1.50 +E56 C23 C22 H8 121.014 1.50 +E56 C22 C23 C02 120.143 2.74 +E56 C22 C23 N24 119.928 3.00 +E56 C02 C23 N24 119.928 3.00 +E56 C29 C25 N24 112.163 3.00 +E56 C29 C25 C26 102.457 1.50 +E56 C29 C25 H9 108.725 1.81 +E56 N24 C25 C26 113.970 1.50 +E56 N24 C25 H9 109.007 1.89 +E56 C26 C25 H9 108.761 1.57 +E56 C25 C26 C27 104.732 2.46 +E56 C25 C26 H10 110.749 1.50 +E56 C25 C26 H11 110.749 1.50 +E56 C27 C26 H10 110.795 1.50 +E56 C27 C26 H11 110.795 1.50 +E56 H10 C26 H11 112.419 3.00 +E56 N28 C27 C26 106.112 3.00 +E56 N28 C27 H12 110.479 1.50 +E56 N28 C27 H13 110.479 1.50 +E56 C26 C27 H12 111.142 1.50 +E56 C26 C27 H13 111.142 1.50 +E56 H12 C27 H13 108.734 1.82 +E56 N28 C29 C25 103.539 3.00 +E56 N28 C29 H14 110.448 1.50 +E56 N28 C29 H15 110.448 1.50 +E56 C25 C29 H14 111.452 2.02 +E56 C25 C29 H15 111.452 2.02 +E56 H14 C29 H15 109.026 1.64 +E56 N06 N05 C04 110.666 1.50 +E56 N06 N05 H16 122.323 3.00 +E56 C04 N05 H16 127.012 3.00 +E56 N05 N06 C07 106.406 1.50 +E56 N11 N10 C09 104.801 1.50 +E56 C13 N11 C12 128.210 2.35 +E56 C13 N11 N10 121.250 3.00 +E56 C12 N11 N10 110.540 1.50 +E56 C23 N24 C25 123.464 3.00 +E56 C23 N24 H17 117.603 3.00 +E56 C25 N24 H17 118.933 3.00 +E56 C29 N28 C27 103.977 1.50 +E56 C29 N28 H18 109.264 3.00 +E56 C27 N28 H18 106.853 3.00 loop_ _chem_comp_tor.comp_id @@ -234,37 +287,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -E56 const_45 C14 C15 C16 C17 0.000 10.0 2 -E56 const_66 C15 C16 C17 C19 180.000 10.0 2 -E56 const_49 C13 C14 C15 C16 0.000 10.0 2 -E56 const_63 C19 C17 C18 C13 180.000 10.0 2 -E56 const_15 C07 C21 C22 C23 180.000 10.0 2 -E56 const_18 C21 C22 C23 N24 180.000 10.0 2 -E56 sp2_sp2_9 C22 C23 N24 C25 180.000 5.0 2 -E56 sp3_sp3_34 N24 C25 C26 C27 60.000 10.0 3 -E56 sp3_sp3_4 N24 C25 C29 N28 -60.000 10.0 3 -E56 sp2_sp3_1 C23 N24 C25 C29 0.000 10.0 6 -E56 sp3_sp3_22 C25 C26 C27 N28 -60.000 10.0 3 -E56 sp3_sp3_16 C26 C27 N28 C29 60.000 10.0 3 -E56 other_tor_1 N20 C19 C17 C16 90.000 10.0 1 -E56 sp3_sp3_10 C25 C29 N28 C27 -60.000 10.0 3 -E56 const_25 C04 N05 N06 C07 0.000 10.0 2 -E56 const_42 C09 N10 N11 C13 180.000 10.0 2 -E56 const_76 CL1 C02 C23 N24 0.000 10.0 2 -E56 const_sp2_sp2_3 CL1 C02 C03 C04 180.000 5.0 2 -E56 const_sp2_sp2_6 C02 C03 C04 N05 180.000 5.0 2 -E56 const_sp2_sp2_9 N05 C04 C21 C07 0.000 5.0 2 -E56 const_21 C21 C04 N05 N06 0.000 10.0 2 -E56 const_29 N06 C07 C21 C04 0.000 10.0 2 -E56 const_28 C08 C07 N06 N05 180.000 10.0 2 -E56 sp2_sp2_7 N06 C07 C08 C12 0.000 5.0 2 -E56 const_69 C12 C08 C09 N10 0.000 10.0 2 -E56 const_35 C07 C08 C12 N11 180.000 10.0 2 -E56 const_43 C08 C09 N10 N11 0.000 10.0 2 -E56 const_38 C08 C12 N11 C13 180.000 10.0 2 -E56 const_53 C18 C13 C14 C15 0.000 10.0 2 -E56 const_57 C14 C13 C18 C17 0.000 10.0 2 -E56 sp2_sp2_1 C14 C13 N11 C12 180.000 5.0 2 +E56 const_0 C14 C15 C16 C17 0.000 0.0 1 +E56 const_1 C15 C16 C17 C19 180.000 0.0 1 +E56 const_2 C13 C14 C15 C16 0.000 0.0 1 +E56 const_3 C19 C17 C18 C13 180.000 0.0 1 +E56 const_4 C07 C21 C22 C23 180.000 0.0 1 +E56 const_5 C21 C22 C23 N24 180.000 0.0 1 +E56 sp2_sp2_1 C22 C23 N24 C25 180.000 5.0 2 +E56 sp3_sp3_1 N24 C25 C26 C27 60.000 10.0 3 +E56 sp3_sp3_2 N24 C25 C29 N28 -60.000 10.0 3 +E56 sp2_sp3_1 C23 N24 C25 C29 0.000 20.0 6 +E56 sp3_sp3_3 C25 C26 C27 N28 -60.000 10.0 3 +E56 sp3_sp3_4 C26 C27 N28 C29 60.000 10.0 3 +E56 sp3_sp3_5 C25 C29 N28 C27 -60.000 10.0 3 +E56 const_6 C04 N05 N06 C07 0.000 0.0 1 +E56 const_7 C09 N10 N11 C13 180.000 0.0 1 +E56 const_8 CL1 C02 C23 N24 0.000 0.0 1 +E56 const_9 CL1 C02 C03 C04 180.000 0.0 1 +E56 const_10 C02 C03 C04 N05 180.000 0.0 1 +E56 const_11 N05 C04 C21 C07 0.000 0.0 1 +E56 const_12 C21 C04 N05 N06 0.000 0.0 1 +E56 const_13 N06 C07 C21 C04 0.000 0.0 1 +E56 const_14 C08 C07 N06 N05 180.000 0.0 1 +E56 sp2_sp2_2 N06 C07 C08 C12 0.000 5.0 2 +E56 const_15 C12 C08 C09 N10 0.000 0.0 1 +E56 const_16 C07 C08 C12 N11 180.000 0.0 1 +E56 const_17 C08 C09 N10 N11 0.000 0.0 1 +E56 const_18 C08 C12 N11 C13 180.000 0.0 1 +E56 const_19 C18 C13 C14 C15 0.000 0.0 1 +E56 const_20 C14 C13 C18 C17 0.000 0.0 1 +E56 sp2_sp2_3 C14 C13 N11 C12 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -282,46 +334,85 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -E56 plan-1 C02 0.020 -E56 plan-1 C03 0.020 -E56 plan-1 C04 0.020 -E56 plan-1 C07 0.020 -E56 plan-1 C08 0.020 -E56 plan-1 C21 0.020 -E56 plan-1 C22 0.020 -E56 plan-1 C23 0.020 -E56 plan-1 CL1 0.020 -E56 plan-1 H16 0.020 -E56 plan-1 H2 0.020 -E56 plan-1 H8 0.020 -E56 plan-1 N05 0.020 -E56 plan-1 N06 0.020 -E56 plan-1 N24 0.020 -E56 plan-2 C13 0.020 -E56 plan-2 C14 0.020 -E56 plan-2 C15 0.020 -E56 plan-2 C16 0.020 -E56 plan-2 C17 0.020 -E56 plan-2 C18 0.020 -E56 plan-2 C19 0.020 -E56 plan-2 H1 0.020 -E56 plan-2 H5 0.020 -E56 plan-2 H6 0.020 -E56 plan-2 H7 0.020 -E56 plan-2 N11 0.020 +E56 plan-1 C13 0.020 +E56 plan-1 C14 0.020 +E56 plan-1 C15 0.020 +E56 plan-1 C16 0.020 +E56 plan-1 C17 0.020 +E56 plan-1 C18 0.020 +E56 plan-1 C19 0.020 +E56 plan-1 H1 0.020 +E56 plan-1 H5 0.020 +E56 plan-1 H6 0.020 +E56 plan-1 H7 0.020 +E56 plan-1 N11 0.020 +E56 plan-2 C02 0.020 +E56 plan-2 C03 0.020 +E56 plan-2 C04 0.020 +E56 plan-2 C07 0.020 +E56 plan-2 C21 0.020 +E56 plan-2 C22 0.020 +E56 plan-2 C23 0.020 +E56 plan-2 CL1 0.020 +E56 plan-2 H2 0.020 +E56 plan-2 H8 0.020 +E56 plan-2 N05 0.020 +E56 plan-2 N24 0.020 +E56 plan-3 C03 0.020 +E56 plan-3 C04 0.020 E56 plan-3 C07 0.020 E56 plan-3 C08 0.020 -E56 plan-3 C09 0.020 -E56 plan-3 C12 0.020 -E56 plan-3 C13 0.020 -E56 plan-3 H3 0.020 -E56 plan-3 H4 0.020 -E56 plan-3 N10 0.020 -E56 plan-3 N11 0.020 -E56 plan-4 C23 0.020 -E56 plan-4 C25 0.020 -E56 plan-4 H17 0.020 -E56 plan-4 N24 0.020 +E56 plan-3 C21 0.020 +E56 plan-3 C22 0.020 +E56 plan-3 H16 0.020 +E56 plan-3 N05 0.020 +E56 plan-3 N06 0.020 +E56 plan-4 C07 0.020 +E56 plan-4 C08 0.020 +E56 plan-4 C09 0.020 +E56 plan-4 C12 0.020 +E56 plan-4 C13 0.020 +E56 plan-4 H3 0.020 +E56 plan-4 H4 0.020 +E56 plan-4 N10 0.020 +E56 plan-4 N11 0.020 +E56 plan-5 C23 0.020 +E56 plan-5 C25 0.020 +E56 plan-5 H17 0.020 +E56 plan-5 N24 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +E56 ring-1 C16 YES +E56 ring-1 C13 YES +E56 ring-1 C14 YES +E56 ring-1 C15 YES +E56 ring-1 C17 YES +E56 ring-1 C18 YES +E56 ring-2 C02 YES +E56 ring-2 C03 YES +E56 ring-2 C04 YES +E56 ring-2 C21 YES +E56 ring-2 C22 YES +E56 ring-2 C23 YES +E56 ring-3 C04 YES +E56 ring-3 C07 YES +E56 ring-3 C21 YES +E56 ring-3 N05 YES +E56 ring-3 N06 YES +E56 ring-4 C25 NO +E56 ring-4 C26 NO +E56 ring-4 C27 NO +E56 ring-4 C29 NO +E56 ring-4 N28 NO +E56 ring-5 C08 YES +E56 ring-5 C09 YES +E56 ring-5 C12 YES +E56 ring-5 N10 YES +E56 ring-5 N11 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -329,19 +420,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -E56 InChI InChI 1.03 InChI=1S/C21H18ClN7/c22-18-8-19-17(7-20(18)26-15-4-5-24-11-15)21(28-27-19)14-10-25-29(12-14)16-3-1-2-13(6-16)9-23/h1-3,6-8,10,12,15,24,26H,4-5,11H2,(H,27,28)/t15-/m1/s1 -E56 InChIKey InChI 1.03 GLHJKYCHVYCTAN-OAHLLOKOSA-N -E56 SMILES_CANONICAL CACTVS 3.385 Clc1cc2[nH]nc(c3cnn(c3)c4cccc(c4)C#N)c2cc1N[C@@H]5CCNC5 -E56 SMILES CACTVS 3.385 Clc1cc2[nH]nc(c3cnn(c3)c4cccc(c4)C#N)c2cc1N[CH]5CCNC5 -E56 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(cc(c1)n2cc(cn2)c3c4cc(c(cc4[nH]n3)Cl)N[C@@H]5CCNC5)C#N -E56 SMILES "OpenEye OEToolkits" 2.0.7 c1cc(cc(c1)n2cc(cn2)c3c4cc(c(cc4[nH]n3)Cl)NC5CCNC5)C#N +E56 InChI InChI 1.03 "InChI=1S/C21H18ClN7/c22-18-8-19-17(7-20(18)26-15-4-5-24-11-15)21(28-27-19)14-10-25-29(12-14)16-3-1-2-13(6-16)9-23/h1-3,6-8,10,12,15,24,26H,4-5,11H2,(H,27,28)/t15-/m1/s1" +E56 InChIKey InChI 1.03 GLHJKYCHVYCTAN-OAHLLOKOSA-N +E56 SMILES_CANONICAL CACTVS 3.385 "Clc1cc2[nH]nc(c3cnn(c3)c4cccc(c4)C#N)c2cc1N[C@@H]5CCNC5" +E56 SMILES CACTVS 3.385 "Clc1cc2[nH]nc(c3cnn(c3)c4cccc(c4)C#N)c2cc1N[CH]5CCNC5" +E56 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)n2cc(cn2)c3c4cc(c(cc4[nH]n3)Cl)N[C@@H]5CCNC5)C#N" +E56 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)n2cc(cn2)c3c4cc(c(cc4[nH]n3)Cl)NC5CCNC5)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -E56 acedrg 243 "dictionary generator" -E56 acedrg_database 11 "data source" -E56 rdkit 2017.03.2 "Chemoinformatics tool" -E56 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +E56 acedrg 326 "dictionary generator" +E56 acedrg_database 12 "data source" +E56 rdkit 2023.03.3 "Chemoinformatics tool" +E56 servalcat 0.4.120 'optimization tool' diff --git a/e/E5S.cif b/e/E5S.cif index 61d86ee7a..f279f0b49 100644 --- a/e/E5S.cif +++ b/e/E5S.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,159 +7,229 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -E5S E5S (3R)-3-({2-benzyl-6-[(3R,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]pyridin-3-yl}ethynyl)-1-azabicyclo[2.2.2]octan-3-ol NON-POLYMER 63 32 . -# +E5S E5S "(3R)-3-({2-benzyl-6-[(3R,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]pyridin-3-yl}ethynyl)-1-azabicyclo[2.2.2]octan-3-ol" NON-POLYMER 63 32 . + data_comp_E5S -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -E5S CAO C CH2 0 83.291 0.635 46.071 -E5S CAM C CH2 0 83.899 1.297 44.815 -E5S CBB C CH1 0 84.296 2.738 45.175 -E5S CAN C CH2 0 85.323 2.647 46.313 -E5S CAP C CH2 0 84.620 2.025 47.539 -E5S NBD N NT 0 83.240 1.582 47.213 -E5S CAT C CH2 0 82.420 2.756 46.832 -E5S CBF C CT 0 83.059 3.534 45.659 -E5S OAC O OH1 0 83.405 4.854 46.028 -E5S CAE C CSP 0 82.095 3.678 44.542 -E5S CAD C CSP 0 81.342 3.864 43.633 -E5S CAX C CR6 0 80.474 4.174 42.525 -E5S CAK C CR16 0 80.868 5.136 41.596 -E5S CAL C CR16 0 80.049 5.450 40.524 -E5S CAY C CR6 0 78.829 4.764 40.419 -E5S NBE N NR5 0 77.963 5.010 39.394 -E5S CAS C CH2 0 78.246 5.901 38.265 -E5S CAR C CH2 0 76.636 4.395 39.305 -E5S CBA C CH1 0 75.962 5.134 38.153 -E5S OAB O OH1 0 75.163 6.187 38.663 -E5S CBC C CH1 0 77.122 5.610 37.278 -E5S OAV O O2 0 76.792 6.784 36.540 -E5S CAA C CH3 0 77.629 7.018 35.410 -E5S NAU N NRD6 0 78.445 3.821 41.329 -E5S CAZ C CR6 0 79.240 3.523 42.372 -E5S CAQ C CH2 0 78.737 2.467 43.331 -E5S CAW C CR6 0 79.295 1.087 43.033 -E5S CAI C CR16 0 78.997 0.444 41.838 -E5S CAG C CR16 0 79.503 -0.820 41.558 -E5S CAF C CR16 0 80.314 -1.457 42.472 -E5S CAH C CR16 0 80.621 -0.835 43.664 -E5S CAJ C CR16 0 80.113 0.429 43.941 -E5S H1 H H 0 82.386 0.323 45.866 -E5S H2 H H 0 83.829 -0.144 46.318 -E5S H3 H H 0 84.695 0.798 44.527 -E5S H4 H H 0 83.249 1.292 44.079 -E5S H5 H H 0 84.690 3.195 44.389 -E5S H6 H H 0 86.078 2.082 46.035 -E5S H7 H H 0 85.668 3.540 46.533 -E5S H8 H H 0 84.588 2.685 48.262 -E5S H9 H H 0 85.142 1.260 47.856 -E5S H11 H H 0 82.323 3.351 47.607 -E5S H12 H H 0 81.524 2.451 46.566 -E5S H13 H H 0 83.755 4.864 46.799 -E5S H14 H H 0 81.694 5.575 41.698 -E5S H15 H H 0 80.320 6.099 39.900 -E5S H16 H H 0 78.230 6.840 38.545 -E5S H17 H H 0 79.118 5.700 37.865 -E5S H18 H H 0 76.131 4.516 40.136 -E5S H19 H H 0 76.705 3.436 39.110 -E5S H20 H H 0 75.400 4.514 37.642 -E5S H21 H H 0 75.654 6.747 39.073 -E5S H22 H H 0 77.390 4.881 36.665 -E5S H23 H H 0 77.376 7.857 34.991 -E5S H24 H H 0 77.524 6.294 34.772 -E5S H25 H H 0 78.556 7.067 35.695 -E5S H26 H H 0 77.756 2.433 43.275 -E5S H27 H H 0 78.970 2.724 44.250 -E5S H28 H H 0 78.442 0.874 41.208 -E5S H29 H H 0 79.290 -1.241 40.741 -E5S H30 H H 0 80.659 -2.315 42.283 -E5S H31 H H 0 81.176 -1.267 44.293 -E5S H32 H H 0 80.328 0.848 44.759 +E5S CAO CAO C CH2 0 83.242 0.655 46.050 +E5S CAM CAM C CH2 0 83.975 1.585 45.034 +E5S CBB CBB C CH1 0 84.106 2.986 45.675 +E5S CAN CAN C CH2 0 84.971 2.866 46.949 +E5S CAP CAP C CH2 0 84.222 1.932 47.951 +E5S NBD NBD N N30 0 82.927 1.418 47.330 +E5S CAT CAT C CH2 0 81.996 2.570 47.031 +E5S CBF CBF C CT 0 82.690 3.572 46.037 +E5S OAC OAC O OH1 0 82.735 4.894 46.564 +E5S CAE CAE C CSP 0 81.882 3.787 44.813 +E5S CAD CAD C CSP 0 81.245 3.983 43.821 +E5S CAX CAX C CR6 0 80.499 4.252 42.619 +E5S CAK CAK C CR16 0 80.994 5.189 41.714 +E5S CAL CAL C CR16 0 80.297 5.462 40.556 +E5S CAY CAY C CR6 0 79.096 4.771 40.340 +E5S NBE NBE N NH0 0 78.324 4.964 39.220 +E5S CAS CAS C CH2 0 78.612 5.860 38.091 +E5S CAR CAR C CH2 0 77.047 4.270 38.999 +E5S CBA CBA C CH1 0 76.413 4.946 37.782 +E5S OAB OAB O OH1 0 75.525 5.977 38.188 +E5S CBC CBC C CH1 0 77.623 5.464 36.996 +E5S OAV OAV O O2 0 77.284 6.579 36.174 +E5S CAA CAA C CH3 0 77.674 6.499 34.804 +E5S NAU NAU N N20 0 78.622 3.861 41.218 +E5S CAZ CAZ C CR6 0 79.307 3.605 42.348 +E5S CAQ CAQ C CH2 0 78.656 2.568 43.234 +E5S CAW CAW C CR6 0 79.078 1.156 42.882 +E5S CAI CAI C CR16 0 78.411 0.435 41.904 +E5S CAG CAG C CR16 0 78.795 -0.856 41.578 +E5S CAF CAF C CR16 0 79.855 -1.443 42.225 +E5S CAH CAH C CR16 0 80.532 -0.745 43.196 +E5S CAJ CAJ C CR16 0 80.146 0.546 43.521 +E5S H1 H1 H H 0 83.815 -0.124 46.257 +E5S H2 H2 H H 0 82.405 0.317 45.646 +E5S H3 H3 H H 0 84.863 1.223 44.827 +E5S H4 H4 H H 0 83.466 1.639 44.200 +E5S H5 H5 H H 0 84.538 3.608 45.034 +E5S H6 H6 H H 0 85.102 3.751 47.348 +E5S H7 H7 H H 0 85.852 2.494 46.730 +E5S H8 H8 H H 0 84.022 2.431 48.780 +E5S H9 H9 H H 0 84.805 1.170 48.188 +E5S H11 H11 H H 0 81.160 2.229 46.638 +E5S H12 H12 H H 0 81.770 3.040 47.864 +E5S H13 H13 H H 0 83.047 4.955 47.351 +E5S H14 H14 H H 0 81.805 5.635 41.894 +E5S H15 H15 H H 0 80.633 6.092 39.950 +E5S H16 H16 H H 0 78.484 6.793 38.347 +E5S H17 H17 H H 0 79.528 5.742 37.776 +E5S H18 H18 H H 0 77.195 3.321 38.824 +E5S H19 H19 H H 0 76.462 4.359 39.775 +E5S H20 H20 H H 0 75.925 4.276 37.243 +E5S H21 H21 H H 0 74.813 5.636 38.480 +E5S H22 H22 H H 0 78.001 4.714 36.463 +E5S H23 H23 H H 0 77.396 7.306 34.347 +E5S H24 H24 H H 0 77.251 5.734 34.383 +E5S H25 H25 H H 0 78.638 6.413 34.739 +E5S H26 H26 H H 0 77.682 2.645 43.146 +E5S H27 H27 H H 0 78.879 2.754 44.170 +E5S H28 H28 H H 0 77.681 0.832 41.455 +E5S H29 H29 H H 0 78.328 -1.331 40.910 +E5S H30 H30 H H 0 80.118 -2.322 42.003 +E5S H31 H31 H H 0 81.261 -1.145 43.643 +E5S H32 H32 H H 0 80.616 1.019 44.190 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +E5S CAO C[6,6](C[6,6]C[3x6]HH)(N[3x6]C[6,6]2)(H)2{2|C<4>,5|H<1>} +E5S CAM C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(H)2{1|C<2>,1|O<2>,2|C<4>,2|H<1>} +E5S CBB C[3x6](C[6,6]C[6,6]CO)(C[6,6]C[6,6]HH)2(H){1|N<3>,6|H<1>} +E5S CAN C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(H)2{1|C<2>,1|O<2>,2|C<4>,2|H<1>} +E5S CAP C[6,6](C[6,6]C[3x6]HH)(N[3x6]C[6,6]2)(H)2{2|C<4>,5|H<1>} +E5S NBD N[3x6](C[6,6]C[6,6]HH)3{1|C<2>,1|C<4>,1|O<2>,4|H<1>} +E5S CAT C[6,6](C[6,6]C[3x6]CO)(N[3x6]C[6,6]2)(H)2{2|C<4>,5|H<1>} +E5S CBF C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CC)(OH){2|C<4>,4|H<1>} +E5S OAC O(C[6,6]C[3x6]C[6,6]C)(H) +E5S CAE C(C[6,6]C[3x6]C[6,6]O)(CC[6a]) +E5S CAD C(C[6a]C[6a]2)(CC[6,6]) +E5S CAX C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(CC){1|C<3>,1|H<1>} +E5S CAK C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,1|N<3>} +E5S CAL C[6a](C[6a]N[6a]N[5])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,2|C<4>} +E5S CAY C[6a](C[6a]C[6a]H)(N[6a]C[6a])(N[5]C[5]2){1|C<3>,3|C<4>,5|H<1>} +E5S NBE N[5](C[6a]C[6a]N[6a])(C[5]C[5]HH)2{2|C<3>,2|O<2>,3|H<1>} +E5S CAS C[5](N[5]C[6a]C[5])(C[5]C[5]HO)(H)2{1|C<3>,1|N<2>,1|O<2>,3|H<1>} +E5S CAR C[5](N[5]C[6a]C[5])(C[5]C[5]HO)(H)2{1|C<3>,1|N<2>,1|O<2>,3|H<1>} +E5S CBA C[5](C[5]C[5]HO)(C[5]N[5]HH)(OH)(H){1|C<3>,2|H<1>} +E5S OAB O(C[5]C[5]2H)(H) +E5S CBC C[5](C[5]C[5]HO)(C[5]N[5]HH)(OC)(H){1|C<3>,2|H<1>} +E5S OAV O(C[5]C[5]2H)(CH3) +E5S CAA C(OC[5])(H)3 +E5S NAU N[6a](C[6a]C[6a]N[5])(C[6a]C[6a]C){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +E5S CAZ C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CC[6a]HH){1|C<3>,1|H<1>,1|N<3>} +E5S CAQ C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(H)2 +E5S CAW C[6a](C[6a]C[6a]H)2(CC[6a]HH){1|C<3>,2|H<1>} +E5S CAI C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +E5S CAG C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +E5S CAF C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +E5S CAH C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +E5S CAJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +E5S H1 H(C[6,6]C[6,6]N[3x6]H) +E5S H2 H(C[6,6]C[6,6]N[3x6]H) +E5S H3 H(C[6,6]C[3x6]C[6,6]H) +E5S H4 H(C[6,6]C[3x6]C[6,6]H) +E5S H5 H(C[3x6]C[6,6]3) +E5S H6 H(C[6,6]C[3x6]C[6,6]H) +E5S H7 H(C[6,6]C[3x6]C[6,6]H) +E5S H8 H(C[6,6]C[6,6]N[3x6]H) +E5S H9 H(C[6,6]C[6,6]N[3x6]H) +E5S H11 H(C[6,6]C[6,6]N[3x6]H) +E5S H12 H(C[6,6]C[6,6]N[3x6]H) +E5S H13 H(OC[6,6]) +E5S H14 H(C[6a]C[6a]2) +E5S H15 H(C[6a]C[6a]2) +E5S H16 H(C[5]C[5]N[5]H) +E5S H17 H(C[5]C[5]N[5]H) +E5S H18 H(C[5]C[5]N[5]H) +E5S H19 H(C[5]C[5]N[5]H) +E5S H20 H(C[5]C[5]2O) +E5S H21 H(OC[5]) +E5S H22 H(C[5]C[5]2O) +E5S H23 H(CHHO) +E5S H24 H(CHHO) +E5S H25 H(CHHO) +E5S H26 H(CC[6a]2H) +E5S H27 H(CC[6a]2H) +E5S H28 H(C[6a]C[6a]2) +E5S H29 H(C[6a]C[6a]2) +E5S H30 H(C[6a]C[6a]2) +E5S H31 H(C[6a]C[6a]2) +E5S H32 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -E5S OAV CAA SINGLE n 1.423 0.0131 1.423 0.0131 -E5S CBC OAV SINGLE n 1.423 0.0100 1.423 0.0100 -E5S CBA CBC SINGLE n 1.529 0.0127 1.529 0.0127 -E5S CAS CBC SINGLE n 1.525 0.0138 1.525 0.0138 -E5S CBA OAB SINGLE n 1.415 0.0100 1.415 0.0100 -E5S CAR CBA SINGLE n 1.525 0.0138 1.525 0.0138 -E5S NBE CAS SINGLE n 1.462 0.0100 1.462 0.0100 -E5S NBE CAR SINGLE n 1.462 0.0100 1.462 0.0100 -E5S CAY NBE SINGLE n 1.356 0.0100 1.356 0.0100 -E5S CAL CAY SINGLE y 1.393 0.0127 1.393 0.0127 -E5S CAY NAU DOUBLE y 1.351 0.0159 1.351 0.0159 -E5S CAK CAL DOUBLE y 1.382 0.0100 1.382 0.0100 -E5S CAG CAF SINGLE y 1.374 0.0127 1.374 0.0127 -E5S CAI CAG DOUBLE y 1.386 0.0100 1.386 0.0100 -E5S CAF CAH DOUBLE y 1.374 0.0127 1.374 0.0127 -E5S NAU CAZ SINGLE y 1.340 0.0100 1.340 0.0100 -E5S CAW CAI SINGLE y 1.385 0.0100 1.385 0.0100 -E5S CAX CAK SINGLE y 1.392 0.0100 1.392 0.0100 -E5S CAH CAJ SINGLE y 1.386 0.0100 1.386 0.0100 -E5S CAX CAZ DOUBLE y 1.376 0.0200 1.376 0.0200 -E5S CAZ CAQ SINGLE n 1.510 0.0100 1.510 0.0100 -E5S CAW CAJ DOUBLE y 1.385 0.0100 1.385 0.0100 -E5S CAQ CAW SINGLE n 1.517 0.0100 1.517 0.0100 -E5S CAD CAX SINGLE n 1.439 0.0120 1.439 0.0120 -E5S CAE CAD TRIPLE n 1.195 0.0100 1.195 0.0100 -E5S CBF CAE SINGLE n 1.481 0.0100 1.481 0.0100 -E5S CAM CBB SINGLE n 1.532 0.0107 1.532 0.0107 -E5S CAO CAM SINGLE n 1.540 0.0100 1.540 0.0100 -E5S CBB CBF SINGLE n 1.533 0.0142 1.533 0.0142 -E5S CBB CAN SINGLE n 1.532 0.0107 1.532 0.0107 -E5S CBF OAC SINGLE n 1.404 0.0161 1.404 0.0161 -E5S CAT CBF SINGLE n 1.523 0.0171 1.523 0.0171 -E5S CAO NBD SINGLE n 1.475 0.0138 1.475 0.0138 -E5S NBD CAT SINGLE n 1.468 0.0152 1.468 0.0152 -E5S CAN CAP SINGLE n 1.540 0.0100 1.540 0.0100 -E5S CAP NBD SINGLE n 1.475 0.0138 1.475 0.0138 -E5S CAO H1 SINGLE n 1.089 0.0100 0.979 0.0102 -E5S CAO H2 SINGLE n 1.089 0.0100 0.979 0.0102 -E5S CAM H3 SINGLE n 1.089 0.0100 0.983 0.0199 -E5S CAM H4 SINGLE n 1.089 0.0100 0.983 0.0199 -E5S CBB H5 SINGLE n 1.089 0.0100 0.991 0.0165 -E5S CAN H6 SINGLE n 1.089 0.0100 0.983 0.0199 -E5S CAN H7 SINGLE n 1.089 0.0100 0.983 0.0199 -E5S CAP H8 SINGLE n 1.089 0.0100 0.979 0.0102 -E5S CAP H9 SINGLE n 1.089 0.0100 0.979 0.0102 -E5S CAT H11 SINGLE n 1.089 0.0100 0.982 0.0140 -E5S CAT H12 SINGLE n 1.089 0.0100 0.982 0.0140 -E5S OAC H13 SINGLE n 0.970 0.0120 0.848 0.0200 -E5S CAK H14 SINGLE n 1.082 0.0130 0.941 0.0168 -E5S CAL H15 SINGLE n 1.082 0.0130 0.941 0.0127 -E5S CAS H16 SINGLE n 1.089 0.0100 0.980 0.0135 -E5S CAS H17 SINGLE n 1.089 0.0100 0.980 0.0135 -E5S CAR H18 SINGLE n 1.089 0.0100 0.980 0.0135 -E5S CAR H19 SINGLE n 1.089 0.0100 0.980 0.0135 -E5S CBA H20 SINGLE n 1.089 0.0100 0.980 0.0100 -E5S OAB H21 SINGLE n 0.970 0.0120 0.849 0.0200 -E5S CBC H22 SINGLE n 1.089 0.0100 0.988 0.0200 -E5S CAA H23 SINGLE n 1.089 0.0100 0.971 0.0146 -E5S CAA H24 SINGLE n 1.089 0.0100 0.971 0.0146 -E5S CAA H25 SINGLE n 1.089 0.0100 0.971 0.0146 -E5S CAQ H26 SINGLE n 1.089 0.0100 0.983 0.0145 -E5S CAQ H27 SINGLE n 1.089 0.0100 0.983 0.0145 -E5S CAI H28 SINGLE n 1.082 0.0130 0.944 0.0174 -E5S CAG H29 SINGLE n 1.082 0.0130 0.944 0.0175 -E5S CAF H30 SINGLE n 1.082 0.0130 0.944 0.0161 -E5S CAH H31 SINGLE n 1.082 0.0130 0.944 0.0175 -E5S CAJ H32 SINGLE n 1.082 0.0130 0.944 0.0174 +E5S OAV CAA SINGLE n 1.415 0.0136 1.415 0.0136 +E5S CBC OAV SINGLE n 1.418 0.0110 1.418 0.0110 +E5S CBA CBC SINGLE n 1.529 0.0156 1.529 0.0156 +E5S CAS CBC SINGLE n 1.527 0.0108 1.527 0.0108 +E5S CBA OAB SINGLE n 1.417 0.0100 1.417 0.0100 +E5S CAR CBA SINGLE n 1.527 0.0108 1.527 0.0108 +E5S NBE CAS SINGLE n 1.465 0.0103 1.465 0.0103 +E5S NBE CAR SINGLE n 1.465 0.0103 1.465 0.0103 +E5S CAY NBE SINGLE n 1.358 0.0100 1.358 0.0100 +E5S CAL CAY SINGLE y 1.390 0.0140 1.390 0.0140 +E5S CAY NAU DOUBLE y 1.341 0.0133 1.341 0.0133 +E5S CAK CAL DOUBLE y 1.381 0.0100 1.381 0.0100 +E5S CAG CAF SINGLE y 1.375 0.0155 1.375 0.0155 +E5S CAI CAG DOUBLE y 1.386 0.0131 1.386 0.0131 +E5S CAF CAH DOUBLE y 1.375 0.0155 1.375 0.0155 +E5S NAU CAZ SINGLE y 1.343 0.0123 1.343 0.0123 +E5S CAW CAI SINGLE y 1.385 0.0100 1.385 0.0100 +E5S CAX CAK SINGLE y 1.397 0.0113 1.397 0.0113 +E5S CAH CAJ SINGLE y 1.386 0.0131 1.386 0.0131 +E5S CAX CAZ DOUBLE y 1.378 0.0200 1.378 0.0200 +E5S CAZ CAQ SINGLE n 1.508 0.0100 1.508 0.0100 +E5S CAW CAJ DOUBLE y 1.385 0.0100 1.385 0.0100 +E5S CAQ CAW SINGLE n 1.514 0.0100 1.514 0.0100 +E5S CAD CAX SINGLE n 1.439 0.0100 1.439 0.0100 +E5S CAE CAD TRIPLE n 1.195 0.0153 1.195 0.0153 +E5S CBF CAE SINGLE n 1.481 0.0100 1.481 0.0100 +E5S CAM CBB SINGLE n 1.529 0.0117 1.529 0.0117 +E5S CAO CAM SINGLE n 1.537 0.0171 1.537 0.0171 +E5S CBB CBF SINGLE n 1.536 0.0157 1.536 0.0157 +E5S CBB CAN SINGLE n 1.529 0.0117 1.529 0.0117 +E5S CBF OAC SINGLE n 1.409 0.0192 1.409 0.0192 +E5S CAT CBF SINGLE n 1.533 0.0200 1.533 0.0200 +E5S CAO NBD SINGLE n 1.483 0.0198 1.483 0.0198 +E5S NBD CAT SINGLE n 1.469 0.0199 1.469 0.0199 +E5S CAN CAP SINGLE n 1.537 0.0171 1.537 0.0171 +E5S CAP NBD SINGLE n 1.483 0.0198 1.483 0.0198 +E5S CAO H1 SINGLE n 1.092 0.0100 0.988 0.0100 +E5S CAO H2 SINGLE n 1.092 0.0100 0.988 0.0100 +E5S CAM H3 SINGLE n 1.092 0.0100 0.979 0.0186 +E5S CAM H4 SINGLE n 1.092 0.0100 0.979 0.0186 +E5S CBB H5 SINGLE n 1.092 0.0100 0.992 0.0178 +E5S CAN H6 SINGLE n 1.092 0.0100 0.979 0.0186 +E5S CAN H7 SINGLE n 1.092 0.0100 0.979 0.0186 +E5S CAP H8 SINGLE n 1.092 0.0100 0.988 0.0100 +E5S CAP H9 SINGLE n 1.092 0.0100 0.988 0.0100 +E5S CAT H11 SINGLE n 1.092 0.0100 0.982 0.0177 +E5S CAT H12 SINGLE n 1.092 0.0100 0.982 0.0177 +E5S OAC H13 SINGLE n 0.972 0.0180 0.846 0.0200 +E5S CAK H14 SINGLE n 1.085 0.0150 0.943 0.0163 +E5S CAL H15 SINGLE n 1.085 0.0150 0.937 0.0110 +E5S CAS H16 SINGLE n 1.092 0.0100 0.976 0.0146 +E5S CAS H17 SINGLE n 1.092 0.0100 0.976 0.0146 +E5S CAR H18 SINGLE n 1.092 0.0100 0.976 0.0146 +E5S CAR H19 SINGLE n 1.092 0.0100 0.976 0.0146 +E5S CBA H20 SINGLE n 1.092 0.0100 0.988 0.0106 +E5S OAB H21 SINGLE n 0.972 0.0180 0.839 0.0200 +E5S CBC H22 SINGLE n 1.092 0.0100 0.989 0.0200 +E5S CAA H23 SINGLE n 1.092 0.0100 0.968 0.0164 +E5S CAA H24 SINGLE n 1.092 0.0100 0.968 0.0164 +E5S CAA H25 SINGLE n 1.092 0.0100 0.968 0.0164 +E5S CAQ H26 SINGLE n 1.092 0.0100 0.980 0.0101 +E5S CAQ H27 SINGLE n 1.092 0.0100 0.980 0.0101 +E5S CAI H28 SINGLE n 1.085 0.0150 0.944 0.0143 +E5S CAG H29 SINGLE n 1.085 0.0150 0.944 0.0180 +E5S CAF H30 SINGLE n 1.085 0.0150 0.944 0.0170 +E5S CAH H31 SINGLE n 1.085 0.0150 0.944 0.0180 +E5S CAJ H32 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -168,129 +237,130 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -E5S CAM CAO NBD 110.553 3.00 -E5S CAM CAO H1 109.367 1.50 -E5S CAM CAO H2 109.367 1.50 -E5S NBD CAO H1 109.604 1.50 -E5S NBD CAO H2 109.604 1.50 -E5S H1 CAO H2 107.990 1.50 -E5S CBB CAM CAO 108.062 1.50 -E5S CBB CAM H3 109.837 1.50 -E5S CBB CAM H4 109.837 1.50 -E5S CAO CAM H3 110.069 1.50 -E5S CAO CAM H4 110.069 1.50 -E5S H3 CAM H4 108.463 1.50 -E5S CAM CBB CBF 109.308 1.50 -E5S CAM CBB CAN 108.677 1.50 -E5S CAM CBB H5 110.188 1.50 -E5S CBF CBB CAN 109.308 1.50 -E5S CBF CBB H5 108.729 2.25 -E5S CAN CBB H5 110.188 1.50 -E5S CBB CAN CAP 108.062 1.50 -E5S CBB CAN H6 109.837 1.50 -E5S CBB CAN H7 109.837 1.50 -E5S CAP CAN H6 110.069 1.50 -E5S CAP CAN H7 110.069 1.50 -E5S H6 CAN H7 108.463 1.50 -E5S CAN CAP NBD 110.553 3.00 -E5S CAN CAP H8 109.367 1.50 -E5S CAN CAP H9 109.367 1.50 -E5S NBD CAP H8 109.604 1.50 -E5S NBD CAP H9 109.604 1.50 -E5S H8 CAP H9 107.990 1.50 -E5S CAO NBD CAT 108.632 1.50 -E5S CAO NBD CAP 108.632 1.50 -E5S CAT NBD CAP 108.632 1.50 -E5S CBF CAT NBD 110.807 1.50 -E5S CBF CAT H11 108.380 1.95 -E5S CBF CAT H12 108.380 1.95 -E5S NBD CAT H11 109.341 1.50 -E5S NBD CAT H12 109.341 1.50 -E5S H11 CAT H12 108.278 1.50 -E5S CAE CBF CBB 108.996 1.50 -E5S CAE CBF OAC 108.982 2.23 -E5S CAE CBF CAT 110.045 1.50 -E5S CBB CBF OAC 110.777 2.46 -E5S CBB CBF CAT 109.121 1.55 -E5S OAC CBF CAT 108.706 2.83 -E5S CBF OAC H13 109.287 1.50 -E5S CAD CAE CBF 176.979 1.84 -E5S CAX CAD CAE 176.938 2.05 -E5S CAK CAX CAZ 120.180 1.50 -E5S CAK CAX CAD 120.061 1.50 -E5S CAZ CAX CAD 119.759 1.50 -E5S CAL CAK CAX 120.017 1.50 -E5S CAL CAK H14 120.013 1.50 -E5S CAX CAK H14 119.970 1.50 -E5S CAY CAL CAK 117.519 1.50 -E5S CAY CAL H15 122.048 1.50 -E5S CAK CAL H15 120.434 1.50 -E5S NBE CAY CAL 120.091 1.50 -E5S NBE CAY NAU 116.636 1.50 -E5S CAL CAY NAU 123.273 1.50 -E5S CAS NBE CAR 113.037 1.50 -E5S CAS NBE CAY 123.481 1.98 -E5S CAR NBE CAY 123.481 1.98 -E5S CBC CAS NBE 102.354 1.84 -E5S CBC CAS H16 110.826 1.50 -E5S CBC CAS H17 110.826 1.50 -E5S NBE CAS H16 111.085 1.50 -E5S NBE CAS H17 111.085 1.50 -E5S H16 CAS H17 109.083 1.50 -E5S CBA CAR NBE 102.354 1.84 -E5S CBA CAR H18 110.826 1.50 -E5S CBA CAR H19 110.826 1.50 -E5S NBE CAR H18 111.085 1.50 -E5S NBE CAR H19 111.085 1.50 -E5S H18 CAR H19 109.083 1.50 -E5S CBC CBA OAB 112.463 2.73 -E5S CBC CBA CAR 104.443 2.26 -E5S CBC CBA H20 110.255 2.04 -E5S OAB CBA CAR 109.741 2.71 -E5S OAB CBA H20 110.027 1.50 -E5S CAR CBA H20 110.261 1.50 -E5S CBA OAB H21 109.442 1.50 -E5S OAV CBC CBA 112.623 3.00 -E5S OAV CBC CAS 110.722 2.96 -E5S OAV CBC H22 110.257 1.68 -E5S CBA CBC CAS 104.443 2.26 -E5S CBA CBC H22 110.255 2.04 -E5S CAS CBC H22 110.261 1.50 -E5S CAA OAV CBC 113.084 1.50 -E5S OAV CAA H23 109.434 1.50 -E5S OAV CAA H24 109.434 1.50 -E5S OAV CAA H25 109.434 1.50 -E5S H23 CAA H24 109.541 1.50 -E5S H23 CAA H25 109.541 1.50 -E5S H24 CAA H25 109.541 1.50 -E5S CAY NAU CAZ 118.795 1.50 -E5S NAU CAZ CAX 120.217 1.50 -E5S NAU CAZ CAQ 117.729 1.50 -E5S CAX CAZ CAQ 122.054 1.56 -E5S CAZ CAQ CAW 112.406 3.00 -E5S CAZ CAQ H26 108.530 1.50 -E5S CAZ CAQ H27 108.530 1.50 -E5S CAW CAQ H26 108.985 1.50 -E5S CAW CAQ H27 108.985 1.50 -E5S H26 CAQ H27 107.504 1.50 -E5S CAI CAW CAJ 117.755 1.50 -E5S CAI CAW CAQ 121.122 1.50 -E5S CAJ CAW CAQ 121.122 1.50 -E5S CAG CAI CAW 120.989 1.50 -E5S CAG CAI H28 119.662 1.50 -E5S CAW CAI H28 119.349 1.50 -E5S CAF CAG CAI 120.183 1.50 -E5S CAF CAG H29 119.954 1.50 -E5S CAI CAG H29 119.863 1.50 -E5S CAG CAF CAH 119.900 1.50 -E5S CAG CAF H30 120.050 1.50 -E5S CAH CAF H30 120.050 1.50 -E5S CAF CAH CAJ 120.183 1.50 -E5S CAF CAH H31 119.954 1.50 -E5S CAJ CAH H31 119.863 1.50 -E5S CAH CAJ CAW 120.989 1.50 -E5S CAH CAJ H32 119.662 1.50 -E5S CAW CAJ H32 119.349 1.50 +E5S CAM CAO NBD 111.290 2.54 +E5S CAM CAO H1 109.347 1.50 +E5S CAM CAO H2 109.347 1.50 +E5S NBD CAO H1 109.385 1.50 +E5S NBD CAO H2 109.385 1.50 +E5S H1 CAO H2 108.021 1.50 +E5S CBB CAM CAO 108.088 1.50 +E5S CBB CAM H3 109.837 1.50 +E5S CBB CAM H4 109.837 1.50 +E5S CAO CAM H3 109.992 1.50 +E5S CAO CAM H4 109.992 1.50 +E5S H3 CAM H4 108.328 1.50 +E5S CAM CBB CBF 109.265 1.62 +E5S CAM CBB CAN 108.644 1.50 +E5S CAM CBB H5 110.179 1.50 +E5S CBF CBB CAN 109.265 1.62 +E5S CBF CBB H5 109.188 2.48 +E5S CAN CBB H5 110.179 1.50 +E5S CBB CAN CAP 108.088 1.50 +E5S CBB CAN H6 109.837 1.50 +E5S CBB CAN H7 109.837 1.50 +E5S CAP CAN H6 109.992 1.50 +E5S CAP CAN H7 109.992 1.50 +E5S H6 CAN H7 108.328 1.50 +E5S CAN CAP NBD 111.290 2.54 +E5S CAN CAP H8 109.347 1.50 +E5S CAN CAP H9 109.347 1.50 +E5S NBD CAP H8 109.385 1.50 +E5S NBD CAP H9 109.385 1.50 +E5S H8 CAP H9 108.021 1.50 +E5S CAO NBD CAT 108.754 1.80 +E5S CAO NBD CAP 108.723 1.50 +E5S CAT NBD CAP 108.754 1.80 +E5S CBF CAT NBD 110.518 2.08 +E5S CBF CAT H11 108.525 3.00 +E5S CBF CAT H12 108.525 3.00 +E5S NBD CAT H11 109.450 1.50 +E5S NBD CAT H12 109.450 1.50 +E5S H11 CAT H12 108.229 1.50 +E5S CAE CBF CBB 109.859 3.00 +E5S CAE CBF OAC 108.930 3.00 +E5S CAE CBF CAT 110.563 3.00 +E5S CBB CBF OAC 110.580 3.00 +E5S CBB CBF CAT 109.167 2.56 +E5S OAC CBF CAT 108.803 3.00 +E5S CBF OAC H13 108.905 3.00 +E5S CAD CAE CBF 180.000 3.00 +E5S CAX CAD CAE 180.000 3.00 +E5S CAK CAX CAZ 120.402 1.50 +E5S CAK CAX CAD 119.924 1.67 +E5S CAZ CAX CAD 119.674 2.34 +E5S CAL CAK CAX 120.144 1.50 +E5S CAL CAK H14 119.953 1.50 +E5S CAX CAK H14 119.903 1.50 +E5S CAY CAL CAK 117.618 1.52 +E5S CAY CAL H15 122.017 1.50 +E5S CAK CAL H15 120.365 1.50 +E5S NBE CAY CAL 120.981 1.50 +E5S NBE CAY NAU 115.461 1.50 +E5S CAL CAY NAU 123.558 1.50 +E5S CAS NBE CAR 112.360 1.50 +E5S CAS NBE CAY 123.820 3.00 +E5S CAR NBE CAY 123.820 3.00 +E5S CBC CAS NBE 102.532 3.00 +E5S CBC CAS H16 110.742 1.50 +E5S CBC CAS H17 110.742 1.50 +E5S NBE CAS H16 110.961 1.50 +E5S NBE CAS H17 110.961 1.50 +E5S H16 CAS H17 109.058 1.50 +E5S CBA CAR NBE 102.532 3.00 +E5S CBA CAR H18 110.742 1.50 +E5S CBA CAR H19 110.742 1.50 +E5S NBE CAR H18 110.961 1.50 +E5S NBE CAR H19 110.961 1.50 +E5S H18 CAR H19 109.058 1.50 +E5S CBC CBA OAB 112.059 3.00 +E5S CBC CBA CAR 102.624 1.83 +E5S CBC CBA H20 110.368 2.92 +E5S OAB CBA CAR 109.741 3.00 +E5S OAB CBA H20 110.032 1.50 +E5S CAR CBA H20 109.932 1.50 +E5S CBA OAB H21 109.140 1.50 +E5S OAV CBC CBA 112.208 3.00 +E5S OAV CBC CAS 112.485 3.00 +E5S OAV CBC H22 110.191 2.23 +E5S CBA CBC CAS 102.624 1.83 +E5S CBA CBC H22 110.368 2.92 +E5S CAS CBC H22 109.932 1.50 +E5S CAA OAV CBC 112.888 1.50 +E5S OAV CAA H23 109.455 1.50 +E5S OAV CAA H24 109.455 1.50 +E5S OAV CAA H25 109.455 1.50 +E5S H23 CAA H24 109.475 1.50 +E5S H23 CAA H25 109.475 1.50 +E5S H24 CAA H25 109.475 1.50 +E5S CAY NAU CAZ 117.453 1.50 +E5S NAU CAZ CAX 120.826 1.50 +E5S NAU CAZ CAQ 115.850 2.49 +E5S CAX CAZ CAQ 123.323 3.00 +E5S CAZ CAQ CAW 112.249 3.00 +E5S CAZ CAQ H26 108.603 1.50 +E5S CAZ CAQ H27 108.603 1.50 +E5S CAW CAQ H26 109.020 1.50 +E5S CAW CAQ H27 109.020 1.50 +E5S H26 CAQ H27 107.509 1.50 +E5S CAI CAW CAJ 117.795 1.50 +E5S CAI CAW CAQ 121.103 1.50 +E5S CAJ CAW CAQ 121.103 1.50 +E5S CAG CAI CAW 120.926 1.50 +E5S CAG CAI H28 119.703 1.50 +E5S CAW CAI H28 119.372 1.50 +E5S CAF CAG CAI 120.221 1.50 +E5S CAF CAG H29 119.945 1.50 +E5S CAI CAG H29 119.835 1.50 +E5S CAG CAF CAH 119.913 1.50 +E5S CAG CAF H30 120.044 1.50 +E5S CAH CAF H30 120.044 1.50 +E5S CAF CAH CAJ 120.221 1.50 +E5S CAF CAH H31 119.945 1.50 +E5S CAJ CAH H31 119.835 1.50 +E5S CAH CAJ CAW 120.926 1.50 +E5S CAH CAJ H32 119.703 1.50 +E5S CAW CAJ H32 119.372 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -301,41 +371,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -E5S sp3_sp3_1 CBB CAM CAO NBD 60.000 10.0 3 -E5S sp3_sp3_106 CAM CAO NBD CAT 180.000 10.0 3 -E5S other_tor_1 CAE CAD CAX CAK 90.000 10.0 1 -E5S const_22 CAL CAK CAX CAD 180.000 10.0 2 -E5S const_40 CAD CAX CAZ CAQ 0.000 10.0 2 -E5S const_25 CAX CAK CAL CAY 0.000 10.0 2 -E5S const_30 CAK CAL CAY NBE 180.000 10.0 2 -E5S sp2_sp2_1 CAL CAY NBE CAS 180.000 5.0 2 -E5S const_34 NBE CAY NAU CAZ 180.000 10.0 2 -E5S sp2_sp3_1 CAR NBE CAS CBC 0.000 10.0 6 -E5S sp2_sp3_7 CAS NBE CAR CBA 0.000 10.0 6 -E5S sp3_sp3_68 NBE CAS CBC OAV 60.000 10.0 3 -E5S sp3_sp3_86 NBE CAR CBA OAB 60.000 10.0 3 -E5S sp3_sp3_100 CBC CBA OAB H21 180.000 10.0 3 -E5S sp3_sp3_80 OAB CBA CBC OAV 60.000 10.0 3 -E5S sp3_sp3_10 CAO CAM CBB CBF -60.000 10.0 3 -E5S sp3_sp3_97 CBA CBC OAV CAA 180.000 10.0 3 -E5S sp3_sp3_94 H23 CAA OAV CBC 180.000 10.0 3 -E5S const_36 CAQ CAZ NAU CAY 180.000 10.0 2 -E5S sp2_sp3_14 NAU CAZ CAQ CAW -90.000 10.0 6 -E5S sp2_sp3_20 CAI CAW CAQ CAZ -90.000 10.0 6 -E5S const_sp2_sp2_2 CAG CAI CAW CAQ 180.000 5.0 2 -E5S const_42 CAH CAJ CAW CAQ 180.000 10.0 2 -E5S const_sp2_sp2_5 CAF CAG CAI CAW 0.000 5.0 2 -E5S const_sp2_sp2_9 CAH CAF CAG CAI 0.000 5.0 2 -E5S const_13 CAG CAF CAH CAJ 0.000 10.0 2 -E5S sp3_sp3_19 CAP CAN CBB CAM 60.000 10.0 3 -E5S sp3_sp3_44 CAM CBB CBF CAE 180.000 10.0 3 -E5S const_17 CAF CAH CAJ CAW 0.000 10.0 2 -E5S sp3_sp3_28 CBB CAN CAP NBD -60.000 10.0 3 -E5S sp3_sp3_37 CAN CAP NBD CAO 60.000 10.0 3 -E5S sp3_sp3_61 CBF CAT NBD CAO 60.000 10.0 3 -E5S sp3_sp3_53 NBD CAT CBF CAE 60.000 10.0 3 -E5S sp3_sp3_103 CAE CBF OAC H13 180.000 10.0 3 -E5S other_tor_3 CAX CAD CAE CBF 180.000 10.0 1 +E5S sp3_sp3_1 CBB CAM CAO NBD 60.000 10.0 3 +E5S sp3_sp3_2 CAM CAO NBD CAT 180.000 10.0 3 +E5S const_0 CAL CAK CAX CAD 180.000 0.0 1 +E5S const_1 CAD CAX CAZ CAQ 0.000 0.0 1 +E5S const_2 CAX CAK CAL CAY 0.000 0.0 1 +E5S const_3 CAK CAL CAY NBE 180.000 0.0 1 +E5S sp2_sp2_1 CAL CAY NBE CAS 180.000 5.0 2 +E5S const_4 NBE CAY NAU CAZ 180.000 0.0 1 +E5S sp2_sp3_1 CAR NBE CAS CBC 0.000 20.0 6 +E5S sp2_sp3_2 CAS NBE CAR CBA 0.000 20.0 6 +E5S sp3_sp3_3 NBE CAS CBC OAV 60.000 10.0 3 +E5S sp3_sp3_4 NBE CAR CBA OAB 60.000 10.0 3 +E5S sp3_sp3_5 CBC CBA OAB H21 180.000 10.0 3 +E5S sp3_sp3_6 OAB CBA CBC OAV 60.000 10.0 3 +E5S sp3_sp3_7 CAO CAM CBB CBF -60.000 10.0 3 +E5S sp3_sp3_8 CBA CBC OAV CAA 180.000 10.0 3 +E5S sp3_sp3_9 H23 CAA OAV CBC 180.000 10.0 3 +E5S const_5 CAQ CAZ NAU CAY 180.000 0.0 1 +E5S sp2_sp3_3 NAU CAZ CAQ CAW -90.000 20.0 6 +E5S sp2_sp3_4 CAI CAW CAQ CAZ -90.000 20.0 6 +E5S const_6 CAG CAI CAW CAQ 180.000 0.0 1 +E5S const_7 CAH CAJ CAW CAQ 180.000 0.0 1 +E5S const_8 CAF CAG CAI CAW 0.000 0.0 1 +E5S const_9 CAH CAF CAG CAI 0.000 0.0 1 +E5S const_10 CAG CAF CAH CAJ 0.000 0.0 1 +E5S sp3_sp3_10 CAP CAN CBB CAM 60.000 10.0 3 +E5S sp3_sp3_11 CAM CBB CBF CAE 180.000 10.0 3 +E5S const_11 CAF CAH CAJ CAW 0.000 0.0 1 +E5S sp3_sp3_12 CBB CAN CAP NBD -60.000 10.0 3 +E5S sp3_sp3_13 CAN CAP NBD CAO 60.000 10.0 3 +E5S sp3_sp3_14 CBF CAT NBD CAO 60.000 10.0 3 +E5S sp3_sp3_15 NBD CAT CBF CAE 60.000 10.0 3 +E5S sp3_sp3_16 CAE CBF OAC H13 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -344,62 +413,106 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -E5S chir_1 CBB CBF CAM CAN both -E5S chir_2 NBD CAT CAO CAP both -E5S chir_3 CBF OAC CAT CAE negative -E5S chir_4 CBA OAB CBC CAR negative -E5S chir_5 CBC OAV CBA CAS positive +E5S chir_1 CBF OAC CAT CAE negative +E5S chir_2 CBA OAB CBC CAR negative +E5S chir_3 CBC OAV CBA CAS positive +E5S chir_4 CBB CBF CAM CAN both +E5S chir_5 NBD CAT CAO CAP both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -E5S plan-1 CAD 0.020 -E5S plan-1 CAK 0.020 -E5S plan-1 CAL 0.020 -E5S plan-1 CAQ 0.020 -E5S plan-1 CAX 0.020 -E5S plan-1 CAY 0.020 -E5S plan-1 CAZ 0.020 -E5S plan-1 H14 0.020 -E5S plan-1 H15 0.020 -E5S plan-1 NAU 0.020 -E5S plan-1 NBE 0.020 -E5S plan-2 CAF 0.020 -E5S plan-2 CAG 0.020 -E5S plan-2 CAH 0.020 -E5S plan-2 CAI 0.020 -E5S plan-2 CAJ 0.020 -E5S plan-2 CAQ 0.020 -E5S plan-2 CAW 0.020 -E5S plan-2 H28 0.020 -E5S plan-2 H29 0.020 -E5S plan-2 H30 0.020 -E5S plan-2 H31 0.020 -E5S plan-2 H32 0.020 -E5S plan-3 CAR 0.020 -E5S plan-3 CAS 0.020 -E5S plan-3 CAY 0.020 -E5S plan-3 NBE 0.020 +E5S plan-1 CAD 0.020 +E5S plan-1 CAK 0.020 +E5S plan-1 CAL 0.020 +E5S plan-1 CAQ 0.020 +E5S plan-1 CAX 0.020 +E5S plan-1 CAY 0.020 +E5S plan-1 CAZ 0.020 +E5S plan-1 H14 0.020 +E5S plan-1 H15 0.020 +E5S plan-1 NAU 0.020 +E5S plan-1 NBE 0.020 +E5S plan-2 CAF 0.020 +E5S plan-2 CAG 0.020 +E5S plan-2 CAH 0.020 +E5S plan-2 CAI 0.020 +E5S plan-2 CAJ 0.020 +E5S plan-2 CAQ 0.020 +E5S plan-2 CAW 0.020 +E5S plan-2 H28 0.020 +E5S plan-2 H29 0.020 +E5S plan-2 H30 0.020 +E5S plan-2 H31 0.020 +E5S plan-2 H32 0.020 +E5S plan-3 CAR 0.020 +E5S plan-3 CAS 0.020 +E5S plan-3 CAY 0.020 +E5S plan-3 NBE 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +E5S ring-1 CAO NO +E5S ring-1 CAM NO +E5S ring-1 CBB NO +E5S ring-1 CAN NO +E5S ring-1 CAP NO +E5S ring-1 NBD NO +E5S ring-2 CAO NO +E5S ring-2 CAM NO +E5S ring-2 CBB NO +E5S ring-2 NBD NO +E5S ring-2 CAT NO +E5S ring-2 CBF NO +E5S ring-3 CAX YES +E5S ring-3 CAK YES +E5S ring-3 CAL YES +E5S ring-3 CAY YES +E5S ring-3 NAU YES +E5S ring-3 CAZ YES +E5S ring-4 NBE NO +E5S ring-4 CAS NO +E5S ring-4 CAR NO +E5S ring-4 CBA NO +E5S ring-4 CBC NO +E5S ring-5 CAW YES +E5S ring-5 CAI YES +E5S ring-5 CAG YES +E5S ring-5 CAF YES +E5S ring-5 CAH YES +E5S ring-5 CAJ YES +E5S ring-6 CBB NO +E5S ring-6 CAN NO +E5S ring-6 CAP NO +E5S ring-6 NBD NO +E5S ring-6 CAT NO +E5S ring-6 CBF NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -E5S SMILES ACDLabs 12.01 OC5(C#Cc1ccc(nc1Cc2ccccc2)N3CC(O)C(OC)C3)C4CCN(CC4)C5 -E5S InChI InChI 1.03 InChI=1S/C26H31N3O3/c1-32-24-17-29(16-23(24)30)25-8-7-20(22(27-25)15-19-5-3-2-4-6-19)9-12-26(31)18-28-13-10-21(26)11-14-28/h2-8,21,23-24,30-31H,10-11,13-18H2,1H3/t23-,24+,26-/m1/s1 -E5S InChIKey InChI 1.03 NDEOTZXSBKCQLS-RMTZWNOUSA-N -E5S SMILES_CANONICAL CACTVS 3.370 CO[C@H]1CN(C[C@H]1O)c2ccc(C#C[C@@]3(O)CN4CCC3CC4)c(Cc5ccccc5)n2 -E5S SMILES CACTVS 3.370 CO[CH]1CN(C[CH]1O)c2ccc(C#C[C]3(O)CN4CCC3CC4)c(Cc5ccccc5)n2 -E5S SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CO[C@H]1CN(C[C@H]1O)c2ccc(c(n2)Cc3ccccc3)C#C[C@]4(CN5CCC4CC5)O -E5S SMILES "OpenEye OEToolkits" 1.7.6 COC1CN(CC1O)c2ccc(c(n2)Cc3ccccc3)C#CC4(CN5CCC4CC5)O +E5S SMILES ACDLabs 12.01 "OC5(C#Cc1ccc(nc1Cc2ccccc2)N3CC(O)C(OC)C3)C4CCN(CC4)C5" +E5S InChI InChI 1.03 "InChI=1S/C26H31N3O3/c1-32-24-17-29(16-23(24)30)25-8-7-20(22(27-25)15-19-5-3-2-4-6-19)9-12-26(31)18-28-13-10-21(26)11-14-28/h2-8,21,23-24,30-31H,10-11,13-18H2,1H3/t23-,24+,26-/m1/s1" +E5S InChIKey InChI 1.03 NDEOTZXSBKCQLS-RMTZWNOUSA-N +E5S SMILES_CANONICAL CACTVS 3.370 "CO[C@H]1CN(C[C@H]1O)c2ccc(C#C[C@@]3(O)CN4CCC3CC4)c(Cc5ccccc5)n2" +E5S SMILES CACTVS 3.370 "CO[CH]1CN(C[CH]1O)c2ccc(C#C[C]3(O)CN4CCC3CC4)c(Cc5ccccc5)n2" +E5S SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CO[C@H]1CN(C[C@H]1O)c2ccc(c(n2)Cc3ccccc3)C#C[C@]4(CN5CCC4CC5)O" +E5S SMILES "OpenEye OEToolkits" 1.7.6 "COC1CN(CC1O)c2ccc(c(n2)Cc3ccccc3)C#CC4(CN5CCC4CC5)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -E5S acedrg 243 "dictionary generator" -E5S acedrg_database 11 "data source" -E5S rdkit 2017.03.2 "Chemoinformatics tool" -E5S refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +E5S acedrg 326 "dictionary generator" +E5S acedrg_database 12 "data source" +E5S rdkit 2023.03.3 "Chemoinformatics tool" +E5S servalcat 0.4.120 'optimization tool' diff --git a/e/E6Z.cif b/e/E6Z.cif index 0ce01f863..50126bce2 100644 --- a/e/E6Z.cif +++ b/e/E6Z.cif @@ -7,152 +7,218 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -E6Z E6Z '3-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}prop-2-ynamide' NON-POLYMER 60 31 . +E6Z E6Z " 3-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}prop-2-ynamide" NON-POLYMER 60 31 . data_comp_E6Z loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -E6Z C1 C CH3 0 135.207 93.939 69.563 -E6Z C10 C C 0 134.758 95.946 64.082 -E6Z C11 C CR6 0 136.273 88.918 65.433 -E6Z C12 C CH1 0 135.507 87.655 62.154 -E6Z C13 C CH2 0 135.887 88.803 61.221 -E6Z C14 C CH2 0 135.547 88.587 59.748 -E6Z C15 C CH2 0 134.094 88.278 59.469 -E6Z C16 C CH2 0 133.666 86.878 59.853 -E6Z C17 C CH2 0 133.246 86.700 61.301 -E6Z C18 C CH2 0 133.996 87.513 62.357 -E6Z C19 C CR6 0 137.173 86.797 63.838 -E6Z C2 C CR6 0 135.331 92.544 67.576 -E6Z C20 C CH1 0 137.937 87.079 65.108 -E6Z C21 C CH2 0 138.628 85.858 65.730 -E6Z C22 C CR16 0 137.678 84.993 66.485 -E6Z C23 C CR16 0 136.520 85.412 66.951 -E6Z C24 C CH2 0 135.987 86.789 66.740 -E6Z C25 C CH1 0 136.995 87.767 66.122 -E6Z C3 C CR16 0 135.480 91.337 68.255 -E6Z C4 C CR16 0 135.785 90.174 67.565 -E6Z C5 C CR6 0 135.954 90.175 66.182 -E6Z C6 C CR16 0 135.797 91.381 65.492 -E6Z C7 C CR6 0 135.489 92.563 66.171 -E6Z C8 C CSP 0 135.330 93.786 65.438 -E6Z C9 C CSP 0 135.117 94.783 64.816 -E6Z N1 N NH2 0 134.539 95.797 62.768 -E6Z N2 N NRD6 0 135.889 88.844 64.202 -E6Z N3 N NR6 0 136.231 87.755 63.451 -E6Z O1 O O2 0 135.019 93.748 68.161 -E6Z O2 O O 0 134.667 97.008 64.690 -E6Z O3 O O 0 137.387 85.800 63.166 -E6Z H1 H H 0 136.111 93.681 69.808 -E6Z H2 H H 0 134.570 93.393 70.051 -E6Z H3 H H 0 135.067 94.874 69.782 -E6Z H4 H H 0 135.794 86.838 61.699 -E6Z H5 H H 0 135.437 89.619 61.528 -E6Z H6 H H 0 136.854 88.957 61.296 -E6Z H7 H H 0 136.099 87.852 59.407 -E6Z H8 H H 0 135.794 89.397 59.252 -E6Z H9 H H 0 133.928 88.402 58.510 -E6Z H10 H H 0 133.536 88.924 59.951 -E6Z H11 H H 0 134.405 86.261 59.666 -E6Z H12 H H 0 132.914 86.616 59.280 -E6Z H13 H H 0 133.339 85.751 61.530 -E6Z H14 H H 0 132.293 86.922 61.371 -E6Z H15 H H 0 133.602 88.410 62.390 -E6Z H16 H H 0 133.839 87.095 63.231 -E6Z H17 H H 0 138.646 87.729 64.892 -E6Z H18 H H 0 139.059 85.331 65.027 -E6Z H19 H H 0 139.330 86.168 66.339 -E6Z H20 H H 0 137.935 84.081 66.635 -E6Z H21 H H 0 135.979 84.805 67.459 -E6Z H22 H H 0 135.690 87.146 67.600 -E6Z H23 H H 0 135.201 86.736 66.157 -E6Z H24 H H 0 137.552 88.143 66.846 -E6Z H25 H H 0 135.376 91.304 69.190 -E6Z H26 H H 0 135.885 89.378 68.046 -E6Z H27 H H 0 135.902 91.404 64.553 -E6Z H28 H H 0 134.621 95.006 62.390 -E6Z H29 H H 0 134.310 96.493 62.282 +E6Z C1 C1 C CH3 0 135.513 94.291 69.428 +E6Z C10 C2 C C 0 134.376 95.827 64.092 +E6Z C11 C3 C CR6 0 136.323 88.847 65.526 +E6Z C12 C4 C CH1 0 135.455 87.648 62.177 +E6Z C13 C5 C CH2 0 135.878 88.790 61.202 +E6Z C14 C6 C CH2 0 135.618 88.623 59.713 +E6Z C15 C7 C CH2 0 134.186 88.437 59.202 +E6Z C16 C8 C CH2 0 133.407 87.229 59.732 +E6Z C17 C9 C CH2 0 132.956 87.276 61.196 +E6Z C18 C10 C CH2 0 133.936 87.337 62.369 +E6Z C19 C11 C CR6 0 137.170 86.703 63.796 +E6Z C2 C12 C CR6 0 135.653 92.605 67.559 +E6Z C20 C13 C CH1 0 137.943 86.922 65.094 +E6Z C21 C14 C CH2 0 138.602 85.670 65.701 +E6Z C22 C15 C CR16 0 137.642 84.834 66.486 +E6Z C23 C16 C CR16 0 136.527 85.299 67.023 +E6Z C24 C17 C CH2 0 136.041 86.704 66.855 +E6Z C25 C18 C CH1 0 137.064 87.651 66.150 +E6Z C3 C19 C CR16 0 136.028 91.476 68.278 +E6Z C4 C20 C CR16 0 136.241 90.274 67.631 +E6Z C5 C21 C CR6 0 136.108 90.151 66.247 +E6Z C6 C22 C CR16 0 135.709 91.284 65.532 +E6Z C7 C23 C CR6 0 135.495 92.499 66.171 +E6Z C8 C24 C CSP 0 135.107 93.657 65.422 +E6Z C9 C25 C CSP 0 134.778 94.633 64.816 +E6Z N1 N1 N NH2 0 134.152 95.702 62.786 +E6Z N2 N2 N N20 0 135.904 88.746 64.305 +E6Z N3 N3 N NH0 0 136.206 87.675 63.466 +E6Z O1 O1 O O 0 135.406 93.854 68.070 +E6Z O2 O2 O O 0 134.260 96.884 64.701 +E6Z O3 O3 O O 0 137.418 85.747 63.074 +E6Z H1 H1 H H 0 134.925 93.758 69.987 +E6Z H2 H2 H H 0 135.258 95.226 69.488 +E6Z H3 H3 H H 0 136.430 94.186 69.730 +E6Z H4 H4 H H 0 135.742 86.837 61.681 +E6Z H5 H5 H H 0 135.426 89.613 61.487 +E6Z H6 H6 H H 0 136.841 88.943 61.315 +E6Z H7 H7 H H 0 135.999 89.412 59.272 +E6Z H8 H8 H H 0 136.148 87.849 59.422 +E6Z H9 H9 H H 0 134.219 88.372 58.223 +E6Z H10 H10 H H 0 133.678 89.250 59.415 +E6Z H11 H11 H H 0 133.959 86.426 59.607 +E6Z H12 H12 H H 0 132.608 87.114 59.172 +E6Z H13 H13 H H 0 132.398 86.485 61.359 +E6Z H14 H14 H H 0 132.368 88.056 61.301 +E6Z H15 H15 H H 0 133.874 86.473 62.829 +E6Z H16 H16 H H 0 133.580 88.004 62.994 +E6Z H17 H17 H H 0 138.678 87.542 64.864 +E6Z H18 H18 H H 0 139.338 85.954 66.295 +E6Z H19 H19 H H 0 138.996 85.123 64.981 +E6Z H20 H20 H H 0 137.853 83.906 66.603 +E6Z H21 H21 H H 0 135.993 84.705 67.554 +E6Z H22 H22 H H 0 135.205 86.690 66.328 +E6Z H23 H23 H H 0 135.826 87.076 67.743 +E6Z H24 H24 H H 0 137.689 87.993 66.839 +E6Z H25 H25 H H 0 136.139 91.522 69.212 +E6Z H26 H26 H H 0 136.495 89.532 68.145 +E6Z H27 H27 H H 0 135.607 91.237 64.595 +E6Z H28 H28 H H 0 133.905 96.410 62.322 +E6Z H29 H29 H H 0 134.248 94.920 62.389 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +E6Z C1 C(OC[6a])(H)3 +E6Z C10 C(NHH)(CC)(O) +E6Z C11 C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(N[6]N[6]){2|C<4>,4|C<3>,5|H<1>} +E6Z C12 C(N[6]C[6]N[6])(CCHH)2(H) +E6Z C13 C(CN[6]CH)(CCHH)(H)2 +E6Z C14 C(CCHH)2(H)2 +E6Z C15 C(CCHH)2(H)2 +E6Z C16 C(CCHH)2(H)2 +E6Z C17 C(CCHH)2(H)2 +E6Z C18 C(CN[6]CH)(CCHH)(H)2 +E6Z C19 C[6](C[6,6]C[6,6]C[6]H)(N[6]N[6]C)(O){1|C<4>,2|C<3>,3|H<1>} +E6Z C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +E6Z C20 C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]N[6]O)(H){1|C<4>,1|N<2>,2|C<3>,3|H<1>} +E6Z C21 C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]H)(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>} +E6Z C22 C[6](C[6]C[6,6]HH)(C[6]C[6]H)(H){1|C<3>,1|C<4>,3|H<1>} +E6Z C23 C[6](C[6]C[6,6]HH)(C[6]C[6]H)(H){1|C<3>,1|C<4>,3|H<1>} +E6Z C24 C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]H)(H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>} +E6Z C25 C[6,6](C[6]C[6a]N[6])(C[6,6]C[6]2H)(C[6]C[6]HH)(H){1|N<3>,1|O<1>,3|C<3>,3|H<1>} +E6Z C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,2|C<3>} +E6Z C4 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +E6Z C5 C[6a](C[6]C[6,6]N[6])(C[6a]C[6a]H)2{1|C<2>,1|C<3>,1|N<3>,2|C<4>,2|H<1>} +E6Z C6 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +E6Z C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC){1|H<1>,2|C<3>} +E6Z C8 C(C[6a]C[6a]2)(CC) +E6Z C9 C(CC[6a])(CNO) +E6Z N1 N(CCO)(H)2 +E6Z N2 N[6](C[6]C[6,6]C[6a])(N[6]C[6]C){1|H<1>,1|O<1>,2|C<3>,2|C<4>} +E6Z N3 N[6](C[6]C[6,6]O)(N[6]C[6])(CCCH){1|C<3>,1|H<1>,2|C<4>} +E6Z O1 O(C[6a]C[6a]2)(CH3) +E6Z O2 O(CCN) +E6Z O3 O(C[6]C[6,6]N[6]) +E6Z H1 H(CHHO) +E6Z H2 H(CHHO) +E6Z H3 H(CHHO) +E6Z H4 H(CN[6]CC) +E6Z H5 H(CCCH) +E6Z H6 H(CCCH) +E6Z H7 H(CCCH) +E6Z H8 H(CCCH) +E6Z H9 H(CCCH) +E6Z H10 H(CCCH) +E6Z H11 H(CCCH) +E6Z H12 H(CCCH) +E6Z H13 H(CCCH) +E6Z H14 H(CCCH) +E6Z H15 H(CCCH) +E6Z H16 H(CCCH) +E6Z H17 H(C[6,6]C[6,6]C[6]2) +E6Z H18 H(C[6]C[6,6]C[6]H) +E6Z H19 H(C[6]C[6,6]C[6]H) +E6Z H20 H(C[6]C[6]2) +E6Z H21 H(C[6]C[6]2) +E6Z H22 H(C[6]C[6,6]C[6]H) +E6Z H23 H(C[6]C[6,6]C[6]H) +E6Z H24 H(C[6,6]C[6,6]C[6]2) +E6Z H25 H(C[6a]C[6a]2) +E6Z H26 H(C[6a]C[6a]2) +E6Z H27 H(C[6a]C[6a]2) +E6Z H28 H(NCH) +E6Z H29 H(NCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -E6Z C14 C15 SINGLE n 1.509 0.0200 1.509 0.0200 -E6Z C15 C16 SINGLE n 1.509 0.0200 1.509 0.0200 -E6Z C13 C14 SINGLE n 1.527 0.0100 1.527 0.0100 -E6Z C16 C17 SINGLE n 1.509 0.0200 1.509 0.0200 -E6Z C12 C13 SINGLE n 1.523 0.0200 1.523 0.0200 -E6Z C17 C18 SINGLE n 1.527 0.0100 1.527 0.0100 -E6Z C12 C18 SINGLE n 1.523 0.0200 1.523 0.0200 -E6Z C12 N3 SINGLE n 1.483 0.0100 1.483 0.0100 -E6Z C10 N1 SINGLE n 1.335 0.0200 1.335 0.0200 -E6Z C19 O3 DOUBLE n 1.219 0.0100 1.219 0.0100 -E6Z C19 N3 SINGLE n 1.361 0.0200 1.361 0.0200 -E6Z N2 N3 SINGLE n 1.360 0.0105 1.360 0.0105 -E6Z C19 C20 SINGLE n 1.498 0.0142 1.498 0.0142 -E6Z C10 O2 DOUBLE n 1.227 0.0100 1.227 0.0100 -E6Z C10 C9 SINGLE n 1.421 0.0100 1.421 0.0100 -E6Z C11 N2 DOUBLE n 1.287 0.0100 1.287 0.0100 -E6Z C8 C9 TRIPLE n 1.195 0.0107 1.195 0.0107 -E6Z C20 C21 SINGLE n 1.531 0.0100 1.531 0.0100 -E6Z C20 C25 SINGLE n 1.540 0.0125 1.540 0.0125 -E6Z C7 C8 SINGLE n 1.434 0.0100 1.434 0.0100 -E6Z C11 C25 SINGLE n 1.511 0.0174 1.511 0.0174 -E6Z C11 C5 SINGLE n 1.489 0.0100 1.489 0.0100 -E6Z C6 C7 SINGLE y 1.394 0.0100 1.394 0.0100 -E6Z C5 C6 DOUBLE y 1.392 0.0100 1.392 0.0100 -E6Z C21 C22 SINGLE n 1.489 0.0100 1.489 0.0100 -E6Z C2 C7 DOUBLE y 1.409 0.0100 1.409 0.0100 -E6Z C24 C25 SINGLE n 1.515 0.0200 1.515 0.0200 -E6Z C4 C5 SINGLE y 1.387 0.0100 1.387 0.0100 -E6Z C22 C23 DOUBLE n 1.316 0.0100 1.316 0.0100 -E6Z C23 C24 SINGLE n 1.489 0.0100 1.489 0.0100 -E6Z C2 O1 SINGLE n 1.369 0.0103 1.369 0.0103 -E6Z C2 C3 SINGLE y 1.387 0.0100 1.387 0.0100 -E6Z C3 C4 DOUBLE y 1.382 0.0100 1.382 0.0100 -E6Z C1 O1 SINGLE n 1.424 0.0117 1.424 0.0117 -E6Z C1 H1 SINGLE n 1.089 0.0100 0.971 0.0157 -E6Z C1 H2 SINGLE n 1.089 0.0100 0.971 0.0157 -E6Z C1 H3 SINGLE n 1.089 0.0100 0.971 0.0157 -E6Z C12 H4 SINGLE n 1.089 0.0100 0.981 0.0189 -E6Z C13 H5 SINGLE n 1.089 0.0100 0.981 0.0160 -E6Z C13 H6 SINGLE n 1.089 0.0100 0.981 0.0160 -E6Z C14 H7 SINGLE n 1.089 0.0100 0.981 0.0163 -E6Z C14 H8 SINGLE n 1.089 0.0100 0.981 0.0163 -E6Z C15 H9 SINGLE n 1.089 0.0100 0.981 0.0163 -E6Z C15 H10 SINGLE n 1.089 0.0100 0.981 0.0163 -E6Z C16 H11 SINGLE n 1.089 0.0100 0.981 0.0163 -E6Z C16 H12 SINGLE n 1.089 0.0100 0.981 0.0163 -E6Z C17 H13 SINGLE n 1.089 0.0100 0.981 0.0163 -E6Z C17 H14 SINGLE n 1.089 0.0100 0.981 0.0163 -E6Z C18 H15 SINGLE n 1.089 0.0100 0.981 0.0160 -E6Z C18 H16 SINGLE n 1.089 0.0100 0.981 0.0160 -E6Z C20 H17 SINGLE n 1.089 0.0100 0.986 0.0127 -E6Z C21 H18 SINGLE n 1.089 0.0100 0.980 0.0200 -E6Z C21 H19 SINGLE n 1.089 0.0100 0.980 0.0200 -E6Z C22 H20 SINGLE n 1.082 0.0130 0.959 0.0144 -E6Z C23 H21 SINGLE n 1.082 0.0130 0.959 0.0144 -E6Z C24 H22 SINGLE n 1.089 0.0100 0.980 0.0200 -E6Z C24 H23 SINGLE n 1.089 0.0100 0.980 0.0200 -E6Z C25 H24 SINGLE n 1.089 0.0100 0.988 0.0146 -E6Z C3 H25 SINGLE n 1.082 0.0130 0.942 0.0170 -E6Z C4 H26 SINGLE n 1.082 0.0130 0.937 0.0101 -E6Z C6 H27 SINGLE n 1.082 0.0130 0.946 0.0152 -E6Z N1 H28 SINGLE n 1.016 0.0100 0.879 0.0200 -E6Z N1 H29 SINGLE n 1.016 0.0100 0.879 0.0200 +E6Z C14 C15 SINGLE n 1.523 0.0122 1.523 0.0122 +E6Z C15 C16 SINGLE n 1.523 0.0122 1.523 0.0122 +E6Z C13 C14 SINGLE n 1.499 0.0200 1.499 0.0200 +E6Z C16 C17 SINGLE n 1.523 0.0122 1.523 0.0122 +E6Z C12 C13 SINGLE n 1.534 0.0200 1.534 0.0200 +E6Z C17 C18 SINGLE n 1.499 0.0200 1.499 0.0200 +E6Z C12 C18 SINGLE n 1.534 0.0200 1.534 0.0200 +E6Z C12 N3 SINGLE n 1.483 0.0100 1.483 0.0100 +E6Z C10 N1 SINGLE n 1.327 0.0200 1.327 0.0200 +E6Z C19 O3 DOUBLE n 1.220 0.0100 1.220 0.0100 +E6Z C19 N3 SINGLE n 1.362 0.0200 1.362 0.0200 +E6Z N2 N3 SINGLE n 1.364 0.0177 1.364 0.0177 +E6Z C19 C20 SINGLE n 1.516 0.0115 1.516 0.0115 +E6Z C10 O2 DOUBLE n 1.225 0.0200 1.225 0.0200 +E6Z C10 C9 SINGLE n 1.452 0.0108 1.452 0.0108 +E6Z C11 N2 DOUBLE n 1.286 0.0100 1.286 0.0100 +E6Z C8 C9 TRIPLE n 1.195 0.0100 1.195 0.0100 +E6Z C20 C21 SINGLE n 1.529 0.0100 1.529 0.0100 +E6Z C20 C25 SINGLE n 1.539 0.0137 1.539 0.0137 +E6Z C7 C8 SINGLE n 1.433 0.0177 1.433 0.0177 +E6Z C11 C25 SINGLE n 1.512 0.0170 1.512 0.0170 +E6Z C11 C5 SINGLE n 1.489 0.0100 1.489 0.0100 +E6Z C6 C7 SINGLE y 1.388 0.0100 1.388 0.0100 +E6Z C5 C6 DOUBLE y 1.392 0.0100 1.392 0.0100 +E6Z C21 C22 SINGLE n 1.491 0.0100 1.491 0.0100 +E6Z C2 C7 DOUBLE y 1.404 0.0117 1.404 0.0117 +E6Z C24 C25 SINGLE n 1.529 0.0200 1.529 0.0200 +E6Z C4 C5 SINGLE y 1.387 0.0100 1.387 0.0100 +E6Z C22 C23 DOUBLE n 1.317 0.0100 1.317 0.0100 +E6Z C23 C24 SINGLE n 1.491 0.0100 1.491 0.0100 +E6Z C2 O1 SINGLE n 1.365 0.0100 1.365 0.0100 +E6Z C2 C3 SINGLE y 1.389 0.0100 1.389 0.0100 +E6Z C3 C4 DOUBLE y 1.382 0.0101 1.382 0.0101 +E6Z C1 O1 SINGLE n 1.424 0.0142 1.424 0.0142 +E6Z C1 H1 SINGLE n 1.092 0.0100 0.971 0.0159 +E6Z C1 H2 SINGLE n 1.092 0.0100 0.971 0.0159 +E6Z C1 H3 SINGLE n 1.092 0.0100 0.971 0.0159 +E6Z C12 H4 SINGLE n 1.092 0.0100 0.993 0.0149 +E6Z C13 H5 SINGLE n 1.092 0.0100 0.981 0.0141 +E6Z C13 H6 SINGLE n 1.092 0.0100 0.981 0.0141 +E6Z C14 H7 SINGLE n 1.092 0.0100 0.982 0.0163 +E6Z C14 H8 SINGLE n 1.092 0.0100 0.982 0.0163 +E6Z C15 H9 SINGLE n 1.092 0.0100 0.982 0.0163 +E6Z C15 H10 SINGLE n 1.092 0.0100 0.982 0.0163 +E6Z C16 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +E6Z C16 H12 SINGLE n 1.092 0.0100 0.982 0.0163 +E6Z C17 H13 SINGLE n 1.092 0.0100 0.982 0.0163 +E6Z C17 H14 SINGLE n 1.092 0.0100 0.982 0.0163 +E6Z C18 H15 SINGLE n 1.092 0.0100 0.981 0.0141 +E6Z C18 H16 SINGLE n 1.092 0.0100 0.981 0.0141 +E6Z C20 H17 SINGLE n 1.092 0.0100 0.989 0.0190 +E6Z C21 H18 SINGLE n 1.092 0.0100 0.987 0.0195 +E6Z C21 H19 SINGLE n 1.092 0.0100 0.987 0.0195 +E6Z C22 H20 SINGLE n 1.085 0.0150 0.959 0.0144 +E6Z C23 H21 SINGLE n 1.085 0.0150 0.959 0.0144 +E6Z C24 H22 SINGLE n 1.092 0.0100 0.987 0.0195 +E6Z C24 H23 SINGLE n 1.092 0.0100 0.987 0.0195 +E6Z C25 H24 SINGLE n 1.092 0.0100 0.991 0.0164 +E6Z C3 H25 SINGLE n 1.085 0.0150 0.942 0.0176 +E6Z C4 H26 SINGLE n 1.085 0.0150 0.939 0.0103 +E6Z C6 H27 SINGLE n 1.085 0.0150 0.945 0.0181 +E6Z N1 H28 SINGLE n 1.013 0.0120 0.881 0.0200 +E6Z N1 H29 SINGLE n 1.013 0.0120 0.881 0.0200 loop_ _chem_comp_angle.comp_id @@ -161,121 +227,121 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -E6Z O1 C1 H1 109.428 1.50 -E6Z O1 C1 H2 109.428 1.50 -E6Z O1 C1 H3 109.428 1.50 -E6Z H1 C1 H2 109.509 1.50 -E6Z H1 C1 H3 109.509 1.50 -E6Z H2 C1 H3 109.509 1.50 -E6Z N1 C10 O2 124.985 1.50 -E6Z N1 C10 C9 115.948 3.00 -E6Z O2 C10 C9 119.066 3.00 -E6Z N2 C11 C25 124.358 3.00 -E6Z N2 C11 C5 116.871 1.50 -E6Z C25 C11 C5 118.770 1.50 -E6Z C13 C12 C18 113.597 2.17 -E6Z C13 C12 N3 111.875 1.74 -E6Z C13 C12 H4 106.166 1.50 -E6Z C18 C12 N3 111.875 1.74 -E6Z C18 C12 H4 106.166 1.50 -E6Z N3 C12 H4 107.713 1.50 -E6Z C14 C13 C12 114.477 2.22 -E6Z C14 C13 H5 108.621 1.50 -E6Z C14 C13 H6 108.621 1.50 -E6Z C12 C13 H5 108.692 1.50 -E6Z C12 C13 H6 108.692 1.50 -E6Z H5 C13 H6 107.625 1.50 -E6Z C15 C14 C13 114.183 2.57 -E6Z C15 C14 H7 108.698 1.50 -E6Z C15 C14 H8 108.698 1.50 -E6Z C13 C14 H7 108.484 1.50 -E6Z C13 C14 H8 108.484 1.50 -E6Z H7 C14 H8 107.646 1.50 -E6Z C14 C15 C16 114.243 1.69 -E6Z C14 C15 H9 108.698 1.50 -E6Z C14 C15 H10 108.698 1.50 -E6Z C16 C15 H9 108.698 1.50 -E6Z C16 C15 H10 108.698 1.50 -E6Z H9 C15 H10 107.646 1.50 -E6Z C15 C16 C17 114.243 1.69 -E6Z C15 C16 H11 108.698 1.50 -E6Z C15 C16 H12 108.698 1.50 -E6Z C17 C16 H11 108.698 1.50 -E6Z C17 C16 H12 108.698 1.50 -E6Z H11 C16 H12 107.646 1.50 -E6Z C16 C17 C18 114.183 2.57 -E6Z C16 C17 H13 108.698 1.50 -E6Z C16 C17 H14 108.698 1.50 -E6Z C18 C17 H13 108.484 1.50 -E6Z C18 C17 H14 108.484 1.50 -E6Z H13 C17 H14 107.646 1.50 -E6Z C17 C18 C12 114.477 2.22 -E6Z C17 C18 H15 108.621 1.50 -E6Z C17 C18 H16 108.621 1.50 -E6Z C12 C18 H15 108.692 1.50 -E6Z C12 C18 H16 108.692 1.50 -E6Z H15 C18 H16 107.625 1.50 -E6Z O3 C19 N3 120.744 1.61 -E6Z O3 C19 C20 121.875 1.84 -E6Z N3 C19 C20 117.381 1.50 -E6Z C7 C2 O1 115.994 1.50 -E6Z C7 C2 C3 119.916 1.50 -E6Z O1 C2 C3 124.090 1.50 -E6Z C19 C20 C21 111.345 2.16 -E6Z C19 C20 C25 110.086 2.10 -E6Z C19 C20 H17 107.973 1.50 -E6Z C21 C20 C25 110.815 2.54 -E6Z C21 C20 H17 107.164 1.50 -E6Z C25 C20 H17 107.113 1.50 -E6Z C20 C21 C22 111.797 1.50 -E6Z C20 C21 H18 109.041 1.50 -E6Z C20 C21 H19 109.041 1.50 -E6Z C22 C21 H18 109.278 1.50 -E6Z C22 C21 H19 109.278 1.50 -E6Z H18 C21 H19 107.755 1.50 -E6Z C21 C22 C23 123.737 1.50 -E6Z C21 C22 H20 117.389 1.98 -E6Z C23 C22 H20 118.874 1.50 -E6Z C22 C23 C24 123.737 1.50 -E6Z C22 C23 H21 118.874 1.50 -E6Z C24 C23 H21 117.389 1.98 -E6Z C25 C24 C23 113.278 1.50 -E6Z C25 C24 H22 108.849 1.50 -E6Z C25 C24 H23 108.849 1.50 -E6Z C23 C24 H22 109.278 1.50 -E6Z C23 C24 H23 109.278 1.50 -E6Z H22 C24 H23 107.755 1.50 -E6Z C20 C25 C11 110.086 2.10 -E6Z C20 C25 C24 110.815 2.54 -E6Z C20 C25 H24 107.823 1.88 -E6Z C11 C25 C24 110.883 2.77 -E6Z C11 C25 H24 107.441 1.66 -E6Z C24 C25 H24 108.231 1.50 -E6Z C2 C3 C4 120.181 1.50 -E6Z C2 C3 H25 119.910 1.50 -E6Z C4 C3 H25 119.909 1.50 -E6Z C5 C4 C3 120.641 1.50 -E6Z C5 C4 H26 119.775 1.50 -E6Z C3 C4 H26 119.584 1.50 -E6Z C11 C5 C6 120.372 3.00 -E6Z C11 C5 C4 120.372 3.00 -E6Z C6 C5 C4 119.255 1.50 -E6Z C7 C6 C5 120.326 1.50 -E6Z C7 C6 H27 119.898 1.50 -E6Z C5 C6 H27 119.775 1.50 -E6Z C8 C7 C6 120.422 1.50 -E6Z C8 C7 C2 119.899 1.50 -E6Z C6 C7 C2 119.680 1.50 -E6Z C9 C8 C7 176.823 1.86 -E6Z C10 C9 C8 176.276 2.23 -E6Z C10 N1 H28 119.916 1.89 -E6Z C10 N1 H29 119.916 1.89 -E6Z H28 N1 H29 120.168 2.38 -E6Z N3 N2 C11 116.138 2.00 -E6Z C12 N3 C19 119.603 1.66 -E6Z C12 N3 N2 115.714 1.50 -E6Z C19 N3 N2 124.684 2.47 -E6Z C2 O1 C1 118.009 1.50 +E6Z O1 C1 H1 109.437 1.50 +E6Z O1 C1 H2 109.437 1.50 +E6Z O1 C1 H3 109.437 1.50 +E6Z H1 C1 H2 109.501 1.55 +E6Z H1 C1 H3 109.501 1.55 +E6Z H2 C1 H3 109.501 1.55 +E6Z N1 C10 O2 124.171 3.00 +E6Z N1 C10 C9 116.385 3.00 +E6Z O2 C10 C9 119.444 1.50 +E6Z N2 C11 C25 124.725 3.00 +E6Z N2 C11 C5 117.213 2.55 +E6Z C25 C11 C5 118.063 3.00 +E6Z C13 C12 C18 117.213 3.00 +E6Z C13 C12 N3 111.899 3.00 +E6Z C13 C12 H4 104.533 3.00 +E6Z C18 C12 N3 111.899 3.00 +E6Z C18 C12 H4 104.533 3.00 +E6Z N3 C12 H4 107.625 1.76 +E6Z C14 C13 C12 118.052 3.00 +E6Z C14 C13 H5 107.788 1.50 +E6Z C14 C13 H6 107.788 1.50 +E6Z C12 C13 H5 108.389 1.50 +E6Z C12 C13 H6 108.389 1.50 +E6Z H5 C13 H6 107.169 1.50 +E6Z C15 C14 C13 118.509 3.00 +E6Z C15 C14 H7 108.648 1.50 +E6Z C15 C14 H8 108.648 1.50 +E6Z C13 C14 H7 107.656 2.18 +E6Z C13 C14 H8 107.656 2.18 +E6Z H7 C14 H8 107.566 1.82 +E6Z C14 C15 C16 114.444 3.00 +E6Z C14 C15 H9 108.648 1.50 +E6Z C14 C15 H10 108.648 1.50 +E6Z C16 C15 H9 108.648 1.50 +E6Z C16 C15 H10 108.648 1.50 +E6Z H9 C15 H10 107.566 1.82 +E6Z C15 C16 C17 114.444 3.00 +E6Z C15 C16 H11 108.648 1.50 +E6Z C15 C16 H12 108.648 1.50 +E6Z C17 C16 H11 108.648 1.50 +E6Z C17 C16 H12 108.648 1.50 +E6Z H11 C16 H12 107.566 1.82 +E6Z C16 C17 C18 118.509 3.00 +E6Z C16 C17 H13 108.648 1.50 +E6Z C16 C17 H14 108.648 1.50 +E6Z C18 C17 H13 107.656 2.18 +E6Z C18 C17 H14 107.656 2.18 +E6Z H13 C17 H14 107.566 1.82 +E6Z C17 C18 C12 118.052 3.00 +E6Z C17 C18 H15 107.788 1.50 +E6Z C17 C18 H16 107.788 1.50 +E6Z C12 C18 H15 108.389 1.50 +E6Z C12 C18 H16 108.389 1.50 +E6Z H15 C18 H16 107.169 1.50 +E6Z O3 C19 N3 120.997 2.87 +E6Z O3 C19 C20 121.692 3.00 +E6Z N3 C19 C20 117.311 2.21 +E6Z C7 C2 O1 116.060 1.83 +E6Z C7 C2 C3 119.827 1.50 +E6Z O1 C2 C3 124.113 1.50 +E6Z C19 C20 C21 111.858 2.63 +E6Z C19 C20 C25 111.734 1.50 +E6Z C19 C20 H17 107.675 2.21 +E6Z C21 C20 C25 110.849 3.00 +E6Z C21 C20 H17 107.401 1.50 +E6Z C25 C20 H17 107.435 1.50 +E6Z C20 C21 C22 111.656 1.50 +E6Z C20 C21 H18 109.209 1.50 +E6Z C20 C21 H19 109.209 1.50 +E6Z C22 C21 H18 109.237 1.50 +E6Z C22 C21 H19 109.237 1.50 +E6Z H18 C21 H19 107.867 1.52 +E6Z C21 C22 C23 123.466 1.50 +E6Z C21 C22 H20 117.799 2.05 +E6Z C23 C22 H20 118.735 2.75 +E6Z C22 C23 C24 123.466 1.50 +E6Z C22 C23 H21 118.735 2.75 +E6Z C24 C23 H21 117.799 2.05 +E6Z C25 C24 C23 113.141 1.50 +E6Z C25 C24 H22 108.996 1.50 +E6Z C25 C24 H23 108.996 1.50 +E6Z C23 C24 H22 109.237 1.50 +E6Z C23 C24 H23 109.237 1.50 +E6Z H22 C24 H23 107.867 1.52 +E6Z C20 C25 C11 109.988 3.00 +E6Z C20 C25 C24 108.483 3.00 +E6Z C20 C25 H24 107.842 2.66 +E6Z C11 C25 C24 110.958 3.00 +E6Z C11 C25 H24 107.560 3.00 +E6Z C24 C25 H24 108.119 1.50 +E6Z C2 C3 C4 120.178 1.50 +E6Z C2 C3 H25 119.907 1.50 +E6Z C4 C3 H25 119.915 1.50 +E6Z C5 C4 C3 120.601 1.50 +E6Z C5 C4 H26 119.855 1.50 +E6Z C3 C4 H26 119.544 1.50 +E6Z C11 C5 C6 120.370 3.00 +E6Z C11 C5 C4 120.370 3.00 +E6Z C6 C5 C4 119.260 1.50 +E6Z C7 C6 C5 120.317 1.50 +E6Z C7 C6 H27 119.876 1.50 +E6Z C5 C6 H27 119.807 1.50 +E6Z C8 C7 C6 120.281 1.67 +E6Z C8 C7 C2 119.904 2.50 +E6Z C6 C7 C2 119.816 1.50 +E6Z C9 C8 C7 180.000 3.00 +E6Z C10 C9 C8 180.000 3.00 +E6Z C10 N1 H28 119.574 3.00 +E6Z C10 N1 H29 119.574 3.00 +E6Z H28 N1 H29 120.852 3.00 +E6Z N3 N2 C11 116.224 3.00 +E6Z C12 N3 C19 119.916 3.00 +E6Z C12 N3 N2 115.739 1.58 +E6Z C19 N3 N2 124.345 3.00 +E6Z C2 O1 C1 117.934 2.75 loop_ _chem_comp_tor.comp_id @@ -287,38 +353,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -E6Z sp3_sp3_92 H1 C1 O1 C2 -60.000 10.0 3 -E6Z sp2_sp3_5 O3 C19 C20 C21 -60.000 10.0 6 -E6Z sp2_sp2_8 O3 C19 N3 C12 0.000 5.0 2 -E6Z const_23 O1 C2 C3 C4 180.000 10.0 2 -E6Z const_sp2_sp2_4 O1 C2 C7 C8 0.000 5.0 2 -E6Z sp2_sp2_21 C7 C2 O1 C1 180.000 5.0 2 -E6Z sp3_sp3_13 C19 C20 C21 C22 -60.000 10.0 3 -E6Z sp3_sp3_1 C19 C20 C25 C11 60.000 10.0 3 -E6Z sp2_sp3_7 C23 C22 C21 C20 0.000 10.0 6 -E6Z sp2_sp2_9 C21 C22 C23 C24 0.000 5.0 2 -E6Z sp2_sp3_13 C22 C23 C24 C25 0.000 10.0 6 -E6Z sp3_sp3_19 C23 C24 C25 C20 60.000 10.0 3 -E6Z const_17 C2 C3 C4 C5 0.000 10.0 2 -E6Z const_14 C3 C4 C5 C11 180.000 10.0 2 -E6Z other_tor_1 C8 C9 C10 N1 90.000 10.0 1 -E6Z sp2_sp2_15 O2 C10 N1 H28 0.000 5.0 2 -E6Z const_11 C11 C5 C6 C7 180.000 10.0 2 -E6Z const_sp2_sp2_6 C5 C6 C7 C8 180.000 5.0 2 -E6Z other_tor_4 C9 C8 C7 C6 90.000 10.0 1 -E6Z other_tor_3 C7 C8 C9 C10 180.000 10.0 1 -E6Z sp2_sp2_4 C11 N2 N3 C12 180.000 5.0 2 -E6Z sp2_sp3_25 N2 C11 C25 C20 0.000 10.0 6 -E6Z sp2_sp2_19 N2 C11 C5 C6 0.000 5.0 2 -E6Z sp2_sp2_1 C25 C11 N2 N3 0.000 5.0 2 -E6Z sp2_sp3_20 C19 N3 C12 C13 -90.000 10.0 6 -E6Z sp3_sp3_67 C18 C12 C13 C14 60.000 10.0 3 -E6Z sp3_sp3_82 C13 C12 C18 C17 180.000 10.0 3 -E6Z sp3_sp3_46 C12 C13 C14 C15 180.000 10.0 3 -E6Z sp3_sp3_28 C13 C14 C15 C16 180.000 10.0 3 -E6Z sp3_sp3_37 C14 C15 C16 C17 180.000 10.0 3 -E6Z sp3_sp3_55 C15 C16 C17 C18 180.000 10.0 3 -E6Z sp3_sp3_73 C16 C17 C18 C12 180.000 10.0 3 +E6Z sp2_sp3_1 H1 C1 O1 C2 -60.000 20.0 3 +E6Z sp2_sp3_2 O3 C19 C20 C21 -60.000 20.0 6 +E6Z sp2_sp2_1 O3 C19 N3 C12 0.000 5.0 1 +E6Z const_0 O1 C2 C3 C4 180.000 0.0 1 +E6Z const_1 O1 C2 C7 C8 0.000 0.0 1 +E6Z sp2_sp2_2 C7 C2 O1 C1 180.000 5.0 2 +E6Z sp3_sp3_1 C19 C20 C21 C22 -60.000 10.0 3 +E6Z sp3_sp3_2 C19 C20 C25 C11 60.000 10.0 3 +E6Z sp2_sp3_3 C23 C22 C21 C20 0.000 20.0 6 +E6Z sp2_sp2_3 C21 C22 C23 C24 0.000 5.0 1 +E6Z sp2_sp3_4 C22 C23 C24 C25 0.000 20.0 6 +E6Z sp3_sp3_3 C23 C24 C25 C20 60.000 10.0 3 +E6Z const_2 C2 C3 C4 C5 0.000 0.0 1 +E6Z const_3 C3 C4 C5 C11 180.000 0.0 1 +E6Z sp2_sp2_4 O2 C10 N1 H28 0.000 5.0 2 +E6Z const_4 C11 C5 C6 C7 180.000 0.0 1 +E6Z const_5 C5 C6 C7 C8 180.000 0.0 1 +E6Z sp2_sp2_5 C11 N2 N3 C12 180.000 5.0 1 +E6Z sp2_sp3_5 N2 C11 C25 C20 0.000 20.0 6 +E6Z sp2_sp2_6 N2 C11 C5 C6 0.000 5.0 2 +E6Z sp2_sp2_7 C25 C11 N2 N3 0.000 5.0 1 +E6Z sp2_sp3_6 C19 N3 C12 C13 -90.000 20.0 6 +E6Z sp3_sp3_4 C18 C12 C13 C14 60.000 10.0 3 +E6Z sp3_sp3_5 C13 C12 C18 C17 180.000 10.0 3 +E6Z sp3_sp3_6 C12 C13 C14 C15 180.000 10.0 3 +E6Z sp3_sp3_7 C13 C14 C15 C16 180.000 10.0 3 +E6Z sp3_sp3_8 C14 C15 C16 C17 180.000 10.0 3 +E6Z sp3_sp3_9 C15 C16 C17 C18 180.000 10.0 3 +E6Z sp3_sp3_10 C16 C17 C18 C12 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -328,9 +391,9 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -E6Z chir_1 C12 N3 C13 C18 both -E6Z chir_2 C20 C19 C25 C21 negative -E6Z chir_3 C25 C11 C20 C24 positive +E6Z chir_1 C20 C19 C25 C21 negative +E6Z chir_2 C25 C11 C20 C24 positive +E6Z chir_3 C12 N3 C13 C18 both loop_ _chem_comp_plane_atom.comp_id @@ -338,29 +401,29 @@ _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd E6Z plan-1 C11 0.020 -E6Z plan-1 C2 0.020 -E6Z plan-1 C3 0.020 -E6Z plan-1 C4 0.020 -E6Z plan-1 C5 0.020 -E6Z plan-1 C6 0.020 -E6Z plan-1 C7 0.020 -E6Z plan-1 C8 0.020 +E6Z plan-1 C2 0.020 +E6Z plan-1 C3 0.020 +E6Z plan-1 C4 0.020 +E6Z plan-1 C5 0.020 +E6Z plan-1 C6 0.020 +E6Z plan-1 C7 0.020 +E6Z plan-1 C8 0.020 E6Z plan-1 H25 0.020 E6Z plan-1 H26 0.020 E6Z plan-1 H27 0.020 -E6Z plan-1 O1 0.020 +E6Z plan-1 O1 0.020 E6Z plan-2 C10 0.020 -E6Z plan-2 C9 0.020 -E6Z plan-2 N1 0.020 -E6Z plan-2 O2 0.020 +E6Z plan-2 C9 0.020 +E6Z plan-2 N1 0.020 +E6Z plan-2 O2 0.020 E6Z plan-3 C11 0.020 E6Z plan-3 C25 0.020 -E6Z plan-3 C5 0.020 -E6Z plan-3 N2 0.020 +E6Z plan-3 C5 0.020 +E6Z plan-3 N2 0.020 E6Z plan-4 C19 0.020 E6Z plan-4 C20 0.020 -E6Z plan-4 N3 0.020 -E6Z plan-4 O3 0.020 +E6Z plan-4 N3 0.020 +E6Z plan-4 O3 0.020 E6Z plan-5 C21 0.020 E6Z plan-5 C22 0.020 E6Z plan-5 C23 0.020 @@ -372,11 +435,35 @@ E6Z plan-6 H21 0.020 E6Z plan-7 C10 0.020 E6Z plan-7 H28 0.020 E6Z plan-7 H29 0.020 -E6Z plan-7 N1 0.020 +E6Z plan-7 N1 0.020 E6Z plan-8 C12 0.020 E6Z plan-8 C19 0.020 -E6Z plan-8 N2 0.020 -E6Z plan-8 N3 0.020 +E6Z plan-8 N2 0.020 +E6Z plan-8 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +E6Z ring-1 C11 NO +E6Z ring-1 C19 NO +E6Z ring-1 C20 NO +E6Z ring-1 C25 NO +E6Z ring-1 N2 NO +E6Z ring-1 N3 NO +E6Z ring-2 C2 YES +E6Z ring-2 C3 YES +E6Z ring-2 C4 YES +E6Z ring-2 C5 YES +E6Z ring-2 C6 YES +E6Z ring-2 C7 YES +E6Z ring-3 C20 NO +E6Z ring-3 C21 NO +E6Z ring-3 C22 NO +E6Z ring-3 C23 NO +E6Z ring-3 C24 NO +E6Z ring-3 C25 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -384,19 +471,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -E6Z InChI InChI 1.03 InChI=1S/C25H29N3O3/c1-31-22-14-12-18(16-17(22)13-15-23(26)29)24-20-10-6-7-11-21(20)25(30)28(27-24)19-8-4-2-3-5-9-19/h6-7,12,14,16,19-21H,2-5,8-11H2,1H3,(H2,26,29)/t20-,21+/m0/s1 -E6Z InChIKey InChI 1.03 YALZXZYFCQHHIY-LEWJYISDSA-N -E6Z SMILES_CANONICAL CACTVS 3.385 COc1ccc(cc1C#CC(N)=O)C2=NN(C3CCCCCC3)C(=O)[C@@H]4CC=CC[C@H]24 -E6Z SMILES CACTVS 3.385 COc1ccc(cc1C#CC(N)=O)C2=NN(C3CCCCCC3)C(=O)[CH]4CC=CC[CH]24 -E6Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 COc1ccc(cc1C#CC(=O)N)C2=NN(C(=O)[C@H]3[C@@H]2CC=CC3)C4CCCCCC4 -E6Z SMILES "OpenEye OEToolkits" 2.0.6 COc1ccc(cc1C#CC(=O)N)C2=NN(C(=O)C3C2CC=CC3)C4CCCCCC4 +E6Z InChI InChI 1.03 "InChI=1S/C25H29N3O3/c1-31-22-14-12-18(16-17(22)13-15-23(26)29)24-20-10-6-7-11-21(20)25(30)28(27-24)19-8-4-2-3-5-9-19/h6-7,12,14,16,19-21H,2-5,8-11H2,1H3,(H2,26,29)/t20-,21+/m0/s1" +E6Z InChIKey InChI 1.03 YALZXZYFCQHHIY-LEWJYISDSA-N +E6Z SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1C#CC(N)=O)C2=NN(C3CCCCCC3)C(=O)[C@@H]4CC=CC[C@H]24" +E6Z SMILES CACTVS 3.385 "COc1ccc(cc1C#CC(N)=O)C2=NN(C3CCCCCC3)C(=O)[CH]4CC=CC[CH]24" +E6Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1C#CC(=O)N)C2=NN(C(=O)[C@H]3[C@@H]2CC=CC3)C4CCCCCC4" +E6Z SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1C#CC(=O)N)C2=NN(C(=O)C3C2CC=CC3)C4CCCCCC4" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -E6Z acedrg 243 "dictionary generator" -E6Z acedrg_database 11 "data source" -E6Z rdkit 2017.03.2 "Chemoinformatics tool" -E6Z refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +E6Z acedrg 326 "dictionary generator" +E6Z acedrg_database 12 "data source" +E6Z rdkit 2023.03.3 "Chemoinformatics tool" +E6Z servalcat 0.4.120 'optimization tool' diff --git a/e/E7M.cif b/e/E7M.cif index 968894823..b307bc30b 100644 --- a/e/E7M.cif +++ b/e/E7M.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,173 +7,250 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -E7M E7M 3-[(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[4-({[2-(morpholin-4-yl)ethyl]amino}methyl)-3-(trifluoromethyl)phenyl]benzamide NON-POLYMER 70 41 . -# +E7M E7M "3-[(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[4-({[2-(morpholin-4-yl)ethyl]amino}methyl)-3-(trifluoromethyl)phenyl]benzamide" NON-POLYMER 70 41 . + data_comp_E7M -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -E7M C1 C CR16 0 21.400 -17.973 -13.962 -E7M C2 C CR16 0 22.553 -17.805 -13.207 -E7M C3 C CR16 0 22.823 -16.538 -12.569 -E7M C4 C CR56 0 20.525 -16.857 -14.069 -E7M C5 C CR5 0 19.903 -14.794 -13.672 -E7M C6 C CR15 0 18.979 -15.420 -14.460 -E7M C8 C CSP 0 19.779 -12.366 -12.699 -E7M C9 C CR6 0 19.513 -11.093 -12.085 -E7M C10 C CR6 0 20.387 -10.572 -11.108 -E7M C11 C CH3 0 21.627 -11.316 -10.674 -E7M C12 C CR16 0 18.375 -10.376 -12.460 -E7M C13 C CR6 0 18.084 -9.140 -11.884 -E7M C14 C CR16 0 18.948 -8.628 -10.916 -E7M C15 C CR16 0 20.080 -9.335 -10.540 -E7M C16 C C 0 16.848 -8.403 -12.314 -E7M C18 C CR16 0 14.754 -6.690 -10.912 -E7M C19 C CR6 0 13.674 -5.881 -10.543 -E7M C20 C CT 0 12.640 -6.451 -9.610 -E7M C21 C CR6 0 13.607 -4.566 -11.069 -E7M C22 C CR16 0 14.612 -4.136 -11.937 -E7M C23 C CR16 0 15.670 -4.953 -12.284 -E7M C24 C CH2 0 12.476 -3.585 -10.751 -E7M C25 C CH2 0 13.068 -2.726 -8.531 -E7M C26 C CH2 0 13.379 -1.466 -7.748 -E7M C27 C CH2 0 13.014 -0.587 -5.467 -E7M C28 C CH2 0 14.076 0.481 -5.417 -E7M C29 C CH2 0 15.771 -1.101 -5.728 -E7M C30 C CH2 0 14.759 -2.215 -5.849 -E7M O1 O O 0 15.888 -9.010 -12.779 -E7M O2 O O2 0 15.303 -0.032 -4.915 -E7M N1 N NRD6 0 22.030 -15.491 -12.653 -E7M N3 N NRD5 0 19.342 -16.692 -14.718 -E7M N4 N NH1 0 16.845 -7.056 -12.154 -E7M N5 N NT1 0 12.895 -2.436 -9.958 -E7M N6 N NT 0 13.447 -1.720 -6.301 -E7M N2 N NT 0 20.888 -15.701 -13.418 -E7M C7 C CSP 0 19.899 -13.462 -13.173 -E7M C17 C CR6 0 15.747 -6.238 -11.774 -E7M F1 F F 0 11.431 -6.512 -10.160 -E7M F2 F F 0 12.899 -7.692 -9.204 -E7M F3 F F 0 12.501 -5.746 -8.495 -E7M H1 H H 0 21.204 -18.788 -14.385 -E7M H2 H H 0 23.154 -18.525 -13.115 -E7M H3 H H 0 23.611 -16.453 -12.065 -E7M H4 H H 0 18.184 -15.039 -14.795 -E7M H5 H H 0 22.103 -10.801 -10.002 -E7M H6 H H 0 22.207 -11.455 -11.441 -E7M H7 H H 0 21.376 -12.177 -10.301 -E7M H8 H H 0 17.798 -10.742 -13.117 -E7M H9 H H 0 18.768 -7.796 -10.516 -E7M H10 H H 0 20.655 -8.973 -9.886 -E7M H11 H H 0 14.813 -7.565 -10.570 -E7M H12 H H 0 14.571 -3.262 -12.289 -E7M H13 H H 0 16.339 -4.638 -12.868 -E7M H14 H H 0 11.749 -4.039 -10.288 -E7M H15 H H 0 12.113 -3.254 -11.600 -E7M H16 H H 0 12.249 -3.131 -8.179 -E7M H17 H H 0 13.797 -3.371 -8.416 -E7M H18 H H 0 12.685 -0.804 -7.933 -E7M H19 H H 0 14.228 -1.100 -8.060 -E7M H20 H H 0 12.833 -0.908 -4.556 -E7M H21 H H 0 12.181 -0.208 -5.825 -E7M H22 H H 0 14.218 0.844 -6.314 -E7M H23 H H 0 13.773 1.209 -4.839 -E7M H24 H H 0 15.986 -0.758 -6.618 -E7M H25 H H 0 16.594 -1.459 -5.338 -E7M H26 H H 0 14.655 -2.652 -4.975 -E7M H27 H H 0 15.092 -2.887 -6.484 -E7M H28 H H 0 17.595 -6.633 -12.322 -E7M H29 H H 0 13.658 -2.107 -10.277 +E7M C1 C1 C CR16 0 21.327 -17.983 -13.902 +E7M C2 C2 C CR16 0 22.563 -17.826 -13.297 +E7M C3 C3 C CR16 0 22.881 -16.606 -12.679 +E7M C4 C4 C CR56 0 20.407 -16.909 -13.886 +E7M C5 C5 C CR5 0 19.721 -14.882 -13.393 +E7M C6 C6 C CR15 0 18.740 -15.531 -14.079 +E7M C8 C7 C CSP 0 19.665 -12.432 -12.464 +E7M C9 C8 C CR6 0 19.580 -11.082 -11.982 +E7M C10 C9 C CR6 0 20.688 -10.469 -11.378 +E7M C11 C10 C CH3 0 22.003 -11.194 -11.212 +E7M C12 C11 C CR16 0 18.379 -10.393 -12.111 +E7M C13 C12 C CR6 0 18.251 -9.070 -11.690 +E7M C14 C13 C CR16 0 19.347 -8.477 -11.066 +E7M C15 C14 C CR16 0 20.542 -9.162 -10.931 +E7M C16 C15 C C 0 16.902 -8.413 -11.853 +E7M C18 C16 C CR16 0 14.540 -6.648 -10.899 +E7M C19 C17 C CR6 0 13.457 -5.799 -10.671 +E7M C20 C18 C CT 0 12.243 -6.367 -9.993 +E7M C21 C19 C CR6 0 13.557 -4.455 -11.098 +E7M C22 C20 C CR16 0 14.728 -4.029 -11.723 +E7M C23 C21 C CR16 0 15.787 -4.886 -11.925 +E7M C24 C22 C CH2 0 12.452 -3.407 -10.940 +E7M C25 C23 C CH2 0 12.613 -2.446 -8.592 +E7M C26 C24 C CH2 0 13.317 -1.366 -7.803 +E7M C27 C25 C CH2 0 12.987 -0.814 -5.321 +E7M C28 C26 C CH2 0 13.979 0.282 -5.000 +E7M C29 C27 C CH2 0 15.811 -1.121 -5.621 +E7M C30 C28 C CH2 0 14.868 -2.251 -5.973 +E7M O1 O1 O O 0 15.909 -9.101 -12.074 +E7M O2 O2 O O2 0 15.260 -0.243 -4.633 +E7M N1 N1 N N20 0 22.012 -15.602 -12.668 +E7M N3 N2 N N20 0 19.135 -16.772 -14.391 +E7M N4 N3 N NH1 0 16.829 -7.052 -11.754 +E7M N5 N4 N N31 0 12.820 -2.280 -10.046 +E7M N6 N5 N N30 0 13.517 -1.745 -6.360 +E7M N2 N6 N NH0 0 20.768 -15.747 -13.272 +E7M C7 C29 C CSP 0 19.702 -13.554 -12.883 +E7M C17 C30 C CR6 0 15.714 -6.201 -11.495 +E7M F1 F1 F F 0 11.168 -6.368 -10.762 +E7M F2 F2 F F 0 12.356 -7.635 -9.622 +E7M F3 F3 F F 0 11.940 -5.753 -8.861 +E7M H1 H1 H H 0 21.098 -18.787 -14.318 +E7M H2 H2 H H 0 23.184 -18.539 -13.304 +E7M H3 H3 H H 0 23.721 -16.499 -12.267 +E7M H4 H4 H H 0 17.898 -15.164 -14.305 +E7M H5 H5 H H 0 22.683 -10.583 -10.880 +E7M H6 H6 H H 0 22.292 -11.549 -12.070 +E7M H7 H7 H H 0 21.894 -11.925 -10.581 +E7M H8 H8 H H 0 17.651 -10.828 -12.531 +E7M H9 H9 H H 0 19.288 -7.592 -10.752 +E7M H10 H10 H H 0 21.276 -8.733 -10.522 +E7M H11 H11 H H 0 14.494 -7.539 -10.608 +E7M H12 H12 H H 0 14.797 -3.132 -12.009 +E7M H13 H13 H H 0 16.569 -4.573 -12.347 +E7M H14 H14 H H 0 12.246 -3.038 -11.828 +E7M H15 H15 H H 0 11.632 -3.827 -10.604 +E7M H16 H16 H H 0 12.951 -3.322 -8.309 +E7M H17 H17 H H 0 11.654 -2.416 -8.397 +E7M H18 H18 H H 0 12.793 -0.542 -7.862 +E7M H19 H19 H H 0 14.182 -1.181 -8.221 +E7M H20 H20 H H 0 12.788 -1.319 -4.503 +E7M H21 H21 H H 0 12.146 -0.411 -5.630 +E7M H22 H22 H H 0 13.632 0.819 -4.255 +E7M H23 H23 H H 0 14.076 0.874 -5.779 +E7M H24 H24 H H 0 16.648 -1.500 -5.277 +E7M H25 H25 H H 0 16.023 -0.609 -6.434 +E7M H26 H26 H H 0 15.250 -2.774 -6.713 +E7M H27 H27 H H 0 14.781 -2.852 -5.201 +E7M H28 H28 H H 0 17.569 -6.618 -11.916 +E7M H29 H29 H H 0 12.368 -1.562 -10.315 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +E7M C1 C[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]H)(H){1|H<1>,1|N<2>,2|C<3>} +E7M C2 C[6](C[6]C[5a,6]H)(C[6]N[6]H)(H){1|N<2>,1|N<3>} +E7M C3 C[6](N[6]N[5a,6])(C[6]C[6]H)(H){1|H<1>,2|C<3>} +E7M C4 C[5a,6](N[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]H){1|C<2>,1|C<3>,2|H<1>} +E7M C5 C[5a](N[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CC){2|C<3>} +E7M C6 C[5a](C[5a]N[5a,6]C)(N[5a]C[5a,6])(H){1|C<3>,1|N<2>} +E7M C8 C(C[6a]C[6a]2)(CC[5a]) +E7M C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC){1|H<1>,2|C<3>} +E7M C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<3>,2|H<1>} +E7M C11 C(C[6a]C[6a]2)(H)3 +E7M C12 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|C<4>,1|H<1>} +E7M C13 C[6a](C[6a]C[6a]H)2(CNO){1|C<2>,1|C<3>,1|H<1>} +E7M C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +E7M C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,2|C<3>} +E7M C16 C(C[6a]C[6a]2)(NC[6a]H)(O) +E7M C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +E7M C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CF3){1|C<3>,1|H<1>,1|N<3>} +E7M C20 C(C[6a]C[6a]2)(F)3 +E7M C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHN){1|C<3>,2|H<1>} +E7M C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +E7M C23 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +E7M C24 C(C[6a]C[6a]2)(NCH)(H)2 +E7M C25 C(CN[6]HH)(NCH)(H)2 +E7M C26 C(N[6]C[6]2)(CHHN)(H)2 +E7M C27 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +E7M C28 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +E7M C29 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +E7M C30 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +E7M O1 O(CC[6a]N) +E7M O2 O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +E7M N1 N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]H){1|C<2>,1|H<1>,1|N<2>,2|C<3>} +E7M N3 N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|C<3>,1|H<1>,1|N<2>} +E7M N4 N(C[6a]C[6a]2)(CC[6a]O)(H) +E7M N5 N(CC[6a]HH)(CCHH)(H) +E7M N6 N[6](C[6]C[6]HH)2(CCHH){1|O<2>,4|H<1>} +E7M N2 N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]){1|C<3>,3|H<1>} +E7M C7 C(C[5a]N[5a,6]C[5a])(CC[6a]) +E7M C17 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|C<4>,1|H<1>} +E7M F1 F(CC[6a]FF) +E7M F2 F(CC[6a]FF) +E7M F3 F(CC[6a]FF) +E7M H1 H(C[6]C[5a,6]C[6]) +E7M H2 H(C[6]C[6]2) +E7M H3 H(C[6]C[6]N[6]) +E7M H4 H(C[5a]C[5a]N[5a]) +E7M H5 H(CC[6a]HH) +E7M H6 H(CC[6a]HH) +E7M H7 H(CC[6a]HH) +E7M H8 H(C[6a]C[6a]2) +E7M H9 H(C[6a]C[6a]2) +E7M H10 H(C[6a]C[6a]2) +E7M H11 H(C[6a]C[6a]2) +E7M H12 H(C[6a]C[6a]2) +E7M H13 H(C[6a]C[6a]2) +E7M H14 H(CC[6a]HN) +E7M H15 H(CC[6a]HN) +E7M H16 H(CCHN) +E7M H17 H(CCHN) +E7M H18 H(CN[6]CH) +E7M H19 H(CN[6]CH) +E7M H20 H(C[6]C[6]N[6]H) +E7M H21 H(C[6]C[6]N[6]H) +E7M H22 H(C[6]C[6]O[6]H) +E7M H23 H(C[6]C[6]O[6]H) +E7M H24 H(C[6]C[6]O[6]H) +E7M H25 H(C[6]C[6]O[6]H) +E7M H26 H(C[6]C[6]N[6]H) +E7M H27 H(C[6]C[6]N[6]H) +E7M H28 H(NC[6a]C) +E7M H29 H(NCC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -E7M C1 C2 DOUBLE y 1.369 0.0200 1.369 0.0200 -E7M C2 C3 SINGLE y 1.422 0.0200 1.422 0.0200 -E7M C1 C4 SINGLE y 1.416 0.0189 1.416 0.0189 -E7M C3 N1 DOUBLE y 1.307 0.0137 1.307 0.0137 -E7M C4 N3 DOUBLE y 1.345 0.0200 1.345 0.0200 -E7M C4 N2 SINGLE y 1.380 0.0200 1.380 0.0200 -E7M N1 N2 SINGLE y 1.389 0.0100 1.389 0.0100 -E7M C6 N3 SINGLE y 1.332 0.0200 1.332 0.0200 -E7M C5 N2 SINGLE y 1.370 0.0142 1.370 0.0142 -E7M C20 F1 SINGLE n 1.329 0.0183 1.329 0.0183 -E7M C5 C6 DOUBLE y 1.371 0.0200 1.371 0.0200 -E7M C5 C7 SINGLE n 1.421 0.0102 1.421 0.0102 -E7M C8 C7 TRIPLE n 1.196 0.0144 1.196 0.0144 -E7M C20 F2 SINGLE n 1.329 0.0183 1.329 0.0183 -E7M C20 F3 SINGLE n 1.329 0.0183 1.329 0.0183 -E7M C19 C20 SINGLE n 1.495 0.0102 1.495 0.0102 -E7M C16 O1 DOUBLE n 1.226 0.0100 1.226 0.0100 -E7M C24 N5 SINGLE n 1.454 0.0100 1.454 0.0100 -E7M C21 C24 SINGLE n 1.508 0.0173 1.508 0.0173 -E7M C8 C9 SINGLE n 1.437 0.0100 1.437 0.0100 -E7M C25 N5 SINGLE n 1.465 0.0137 1.465 0.0137 -E7M C19 C21 SINGLE y 1.401 0.0100 1.401 0.0100 -E7M C18 C19 DOUBLE y 1.388 0.0100 1.388 0.0100 -E7M C21 C22 DOUBLE y 1.392 0.0100 1.392 0.0100 -E7M C9 C12 SINGLE y 1.390 0.0116 1.390 0.0116 -E7M C12 C13 DOUBLE y 1.388 0.0100 1.388 0.0100 -E7M C18 C17 SINGLE y 1.386 0.0100 1.386 0.0100 -E7M C13 C16 SINGLE n 1.496 0.0100 1.496 0.0100 -E7M C16 N4 SINGLE n 1.351 0.0126 1.351 0.0126 -E7M C22 C23 SINGLE y 1.380 0.0100 1.380 0.0100 -E7M C9 C10 DOUBLE y 1.402 0.0119 1.402 0.0119 -E7M C23 C17 DOUBLE y 1.385 0.0100 1.385 0.0100 -E7M N4 C17 SINGLE n 1.417 0.0100 1.417 0.0100 -E7M C13 C14 SINGLE y 1.389 0.0100 1.389 0.0100 -E7M C25 C26 SINGLE n 1.516 0.0157 1.516 0.0157 -E7M C26 N6 SINGLE n 1.464 0.0106 1.464 0.0106 -E7M C10 C11 SINGLE n 1.502 0.0188 1.502 0.0188 -E7M C10 C15 SINGLE y 1.392 0.0100 1.392 0.0100 -E7M C14 C15 DOUBLE y 1.384 0.0100 1.384 0.0100 -E7M C27 N6 SINGLE n 1.464 0.0116 1.464 0.0116 -E7M C30 N6 SINGLE n 1.464 0.0116 1.464 0.0116 -E7M C27 C28 SINGLE n 1.506 0.0100 1.506 0.0100 -E7M C28 O2 SINGLE n 1.420 0.0100 1.420 0.0100 -E7M C29 O2 SINGLE n 1.420 0.0100 1.420 0.0100 -E7M C29 C30 SINGLE n 1.506 0.0100 1.506 0.0100 -E7M C1 H1 SINGLE n 1.082 0.0130 0.939 0.0160 -E7M C2 H2 SINGLE n 1.082 0.0130 0.942 0.0156 -E7M C3 H3 SINGLE n 1.082 0.0130 0.939 0.0134 -E7M C6 H4 SINGLE n 1.082 0.0130 0.943 0.0179 -E7M C11 H5 SINGLE n 1.089 0.0100 0.971 0.0135 -E7M C11 H6 SINGLE n 1.089 0.0100 0.971 0.0135 -E7M C11 H7 SINGLE n 1.089 0.0100 0.971 0.0135 -E7M C12 H8 SINGLE n 1.082 0.0130 0.948 0.0147 -E7M C14 H9 SINGLE n 1.082 0.0130 0.941 0.0168 -E7M C15 H10 SINGLE n 1.082 0.0130 0.943 0.0173 -E7M C18 H11 SINGLE n 1.082 0.0130 0.942 0.0139 -E7M C22 H12 SINGLE n 1.082 0.0130 0.943 0.0173 -E7M C23 H13 SINGLE n 1.082 0.0130 0.942 0.0183 -E7M C24 H14 SINGLE n 1.089 0.0100 0.981 0.0172 -E7M C24 H15 SINGLE n 1.089 0.0100 0.981 0.0172 -E7M C25 H16 SINGLE n 1.089 0.0100 0.980 0.0143 -E7M C25 H17 SINGLE n 1.089 0.0100 0.980 0.0143 -E7M C26 H18 SINGLE n 1.089 0.0100 0.977 0.0152 -E7M C26 H19 SINGLE n 1.089 0.0100 0.977 0.0152 -E7M C27 H20 SINGLE n 1.089 0.0100 0.983 0.0103 -E7M C27 H21 SINGLE n 1.089 0.0100 0.983 0.0103 -E7M C28 H22 SINGLE n 1.089 0.0100 0.978 0.0127 -E7M C28 H23 SINGLE n 1.089 0.0100 0.978 0.0127 -E7M C29 H24 SINGLE n 1.089 0.0100 0.978 0.0127 -E7M C29 H25 SINGLE n 1.089 0.0100 0.978 0.0127 -E7M C30 H26 SINGLE n 1.089 0.0100 0.983 0.0103 -E7M C30 H27 SINGLE n 1.089 0.0100 0.983 0.0103 -E7M N4 H28 SINGLE n 1.016 0.0100 0.876 0.0200 -E7M N5 H29 SINGLE n 1.036 0.0160 0.890 0.0200 +E7M C1 C2 DOUBLE n 1.377 0.0147 1.377 0.0147 +E7M C2 C3 SINGLE n 1.400 0.0114 1.400 0.0114 +E7M C1 C4 SINGLE n 1.412 0.0100 1.412 0.0100 +E7M C3 N1 DOUBLE n 1.323 0.0123 1.323 0.0123 +E7M C4 N3 DOUBLE y 1.372 0.0200 1.372 0.0200 +E7M C4 N2 SINGLE y 1.361 0.0154 1.361 0.0154 +E7M N1 N2 SINGLE n 1.387 0.0101 1.387 0.0101 +E7M C6 N3 SINGLE y 1.333 0.0200 1.333 0.0200 +E7M C5 N2 SINGLE y 1.368 0.0149 1.368 0.0149 +E7M C20 F1 SINGLE n 1.323 0.0200 1.323 0.0200 +E7M C5 C6 DOUBLE y 1.361 0.0187 1.361 0.0187 +E7M C5 C7 SINGLE n 1.423 0.0112 1.423 0.0112 +E7M C8 C7 TRIPLE n 1.198 0.0106 1.198 0.0106 +E7M C20 F2 SINGLE n 1.323 0.0200 1.323 0.0200 +E7M C20 F3 SINGLE n 1.323 0.0200 1.323 0.0200 +E7M C19 C20 SINGLE n 1.491 0.0107 1.491 0.0107 +E7M C16 O1 DOUBLE n 1.226 0.0100 1.226 0.0100 +E7M C24 N5 SINGLE n 1.471 0.0194 1.471 0.0194 +E7M C21 C24 SINGLE n 1.505 0.0200 1.505 0.0200 +E7M C8 C9 SINGLE n 1.435 0.0100 1.435 0.0100 +E7M C25 N5 SINGLE n 1.466 0.0167 1.466 0.0167 +E7M C19 C21 SINGLE y 1.404 0.0100 1.404 0.0100 +E7M C18 C19 DOUBLE y 1.388 0.0100 1.388 0.0100 +E7M C21 C22 DOUBLE y 1.394 0.0100 1.394 0.0100 +E7M C9 C12 SINGLE y 1.391 0.0135 1.391 0.0135 +E7M C12 C13 DOUBLE y 1.390 0.0100 1.390 0.0100 +E7M C18 C17 SINGLE y 1.386 0.0100 1.386 0.0100 +E7M C13 C16 SINGLE n 1.497 0.0100 1.497 0.0100 +E7M C16 N4 SINGLE n 1.353 0.0118 1.353 0.0118 +E7M C22 C23 SINGLE y 1.380 0.0100 1.380 0.0100 +E7M C9 C10 DOUBLE y 1.403 0.0100 1.403 0.0100 +E7M C23 C17 DOUBLE y 1.385 0.0100 1.385 0.0100 +E7M N4 C17 SINGLE n 1.417 0.0100 1.417 0.0100 +E7M C13 C14 SINGLE y 1.389 0.0100 1.389 0.0100 +E7M C25 C26 SINGLE n 1.509 0.0133 1.509 0.0133 +E7M C26 N6 SINGLE n 1.470 0.0159 1.470 0.0159 +E7M C10 C11 SINGLE n 1.502 0.0186 1.502 0.0186 +E7M C10 C15 SINGLE y 1.388 0.0113 1.388 0.0113 +E7M C14 C15 DOUBLE y 1.384 0.0100 1.384 0.0100 +E7M C27 N6 SINGLE n 1.465 0.0136 1.465 0.0136 +E7M C30 N6 SINGLE n 1.465 0.0136 1.465 0.0136 +E7M C27 C28 SINGLE n 1.506 0.0113 1.506 0.0113 +E7M C28 O2 SINGLE n 1.420 0.0130 1.420 0.0130 +E7M C29 O2 SINGLE n 1.420 0.0130 1.420 0.0130 +E7M C29 C30 SINGLE n 1.506 0.0113 1.506 0.0113 +E7M C1 H1 SINGLE n 1.085 0.0150 0.933 0.0106 +E7M C2 H2 SINGLE n 1.085 0.0150 0.946 0.0110 +E7M C3 H3 SINGLE n 1.085 0.0150 0.941 0.0103 +E7M C6 H4 SINGLE n 1.085 0.0150 0.946 0.0200 +E7M C11 H5 SINGLE n 1.092 0.0100 0.972 0.0144 +E7M C11 H6 SINGLE n 1.092 0.0100 0.972 0.0144 +E7M C11 H7 SINGLE n 1.092 0.0100 0.972 0.0144 +E7M C12 H8 SINGLE n 1.085 0.0150 0.947 0.0149 +E7M C14 H9 SINGLE n 1.085 0.0150 0.942 0.0169 +E7M C15 H10 SINGLE n 1.085 0.0150 0.944 0.0143 +E7M C18 H11 SINGLE n 1.085 0.0150 0.941 0.0133 +E7M C22 H12 SINGLE n 1.085 0.0150 0.944 0.0143 +E7M C23 H13 SINGLE n 1.085 0.0150 0.942 0.0183 +E7M C24 H14 SINGLE n 1.092 0.0100 0.983 0.0132 +E7M C24 H15 SINGLE n 1.092 0.0100 0.983 0.0132 +E7M C25 H16 SINGLE n 1.092 0.0100 0.979 0.0178 +E7M C25 H17 SINGLE n 1.092 0.0100 0.979 0.0178 +E7M C26 H18 SINGLE n 1.092 0.0100 0.978 0.0107 +E7M C26 H19 SINGLE n 1.092 0.0100 0.978 0.0107 +E7M C27 H20 SINGLE n 1.092 0.0100 0.982 0.0103 +E7M C27 H21 SINGLE n 1.092 0.0100 0.982 0.0103 +E7M C28 H22 SINGLE n 1.092 0.0100 0.981 0.0188 +E7M C28 H23 SINGLE n 1.092 0.0100 0.981 0.0188 +E7M C29 H24 SINGLE n 1.092 0.0100 0.981 0.0188 +E7M C29 H25 SINGLE n 1.092 0.0100 0.981 0.0188 +E7M C30 H26 SINGLE n 1.092 0.0100 0.982 0.0103 +E7M C30 H27 SINGLE n 1.092 0.0100 0.982 0.0103 +E7M N4 H28 SINGLE n 1.013 0.0120 0.873 0.0200 +E7M N5 H29 SINGLE n 1.018 0.0520 0.885 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -182,134 +258,135 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -E7M C2 C1 C4 117.894 1.55 -E7M C2 C1 H1 121.235 1.50 -E7M C4 C1 H1 120.872 1.50 -E7M C1 C2 C3 120.244 2.29 -E7M C1 C2 H2 119.363 1.50 -E7M C3 C2 H2 120.394 1.50 -E7M C2 C3 N1 124.038 1.50 -E7M C2 C3 H3 118.158 1.50 -E7M N1 C3 H3 117.803 1.50 -E7M C1 C4 N3 130.121 3.00 -E7M C1 C4 N2 119.714 1.50 -E7M N3 C4 N2 110.165 1.50 -E7M N2 C5 C6 109.138 1.70 -E7M N2 C5 C7 123.175 1.50 -E7M C6 C5 C7 127.687 2.48 -E7M N3 C6 C5 110.967 1.50 -E7M N3 C6 H4 122.810 1.67 -E7M C5 C6 H4 126.223 2.15 -E7M C7 C8 C9 176.888 1.50 -E7M C8 C9 C12 120.284 1.50 -E7M C8 C9 C10 119.868 2.09 -E7M C12 C9 C10 119.848 1.50 -E7M C9 C10 C11 121.380 1.50 -E7M C9 C10 C15 118.579 1.50 -E7M C11 C10 C15 120.041 1.50 -E7M C10 C11 H5 109.545 1.50 -E7M C10 C11 H6 109.545 1.50 -E7M C10 C11 H7 109.545 1.50 -E7M H5 C11 H6 109.348 1.50 -E7M H5 C11 H7 109.348 1.50 -E7M H6 C11 H7 109.348 1.50 -E7M C9 C12 C13 120.093 1.50 -E7M C9 C12 H8 119.578 1.50 -E7M C13 C12 H8 120.329 1.50 -E7M C12 C13 C16 120.389 2.69 -E7M C12 C13 C14 119.410 1.50 -E7M C16 C13 C14 120.201 2.90 -E7M C13 C14 C15 120.527 1.50 -E7M C13 C14 H9 119.833 1.50 -E7M C15 C14 H9 119.639 1.50 -E7M C10 C15 C14 121.543 1.50 -E7M C10 C15 H10 119.016 1.50 -E7M C14 C15 H10 119.441 1.50 -E7M O1 C16 C13 120.916 1.50 -E7M O1 C16 N4 123.137 1.50 -E7M C13 C16 N4 115.948 1.50 -E7M C19 C18 C17 120.668 1.50 -E7M C19 C18 H11 119.420 1.50 -E7M C17 C18 H11 119.911 1.50 -E7M C20 C19 C21 121.213 1.95 -E7M C20 C19 C18 119.584 1.50 -E7M C21 C19 C18 119.202 1.50 -E7M F1 C20 F2 105.974 1.50 -E7M F1 C20 F3 105.974 1.50 -E7M F1 C20 C19 112.758 1.50 -E7M F2 C20 F3 105.974 1.50 -E7M F2 C20 C19 112.758 1.50 -E7M F3 C20 C19 112.758 1.50 -E7M C24 C21 C19 120.319 1.50 -E7M C24 C21 C22 120.478 1.50 -E7M C19 C21 C22 119.202 1.50 -E7M C21 C22 C23 121.047 1.50 -E7M C21 C22 H12 119.398 1.50 -E7M C23 C22 H12 119.555 1.50 -E7M C22 C23 C17 120.188 1.50 -E7M C22 C23 H13 120.006 1.50 -E7M C17 C23 H13 119.806 1.50 -E7M N5 C24 C21 112.898 1.76 -E7M N5 C24 H14 108.965 1.50 -E7M N5 C24 H15 108.965 1.50 -E7M C21 C24 H14 108.968 1.50 -E7M C21 C24 H15 108.968 1.50 -E7M H14 C24 H15 107.860 1.50 -E7M N5 C25 C26 111.644 2.18 -E7M N5 C25 H16 109.402 1.50 -E7M N5 C25 H17 109.402 1.50 -E7M C26 C25 H16 109.519 1.50 -E7M C26 C25 H17 109.519 1.50 -E7M H16 C25 H17 107.996 1.50 -E7M C25 C26 N6 112.109 1.50 -E7M C25 C26 H18 109.198 1.50 -E7M C25 C26 H19 109.198 1.50 -E7M N6 C26 H18 109.229 1.50 -E7M N6 C26 H19 109.229 1.50 -E7M H18 C26 H19 108.078 1.50 -E7M N6 C27 C28 110.272 1.50 -E7M N6 C27 H20 109.589 1.50 -E7M N6 C27 H21 109.589 1.50 -E7M C28 C27 H20 109.668 1.50 -E7M C28 C27 H21 109.668 1.50 -E7M H20 C27 H21 108.316 1.50 -E7M C27 C28 O2 111.652 1.50 -E7M C27 C28 H22 109.301 1.50 -E7M C27 C28 H23 109.301 1.50 -E7M O2 C28 H22 109.195 1.50 -E7M O2 C28 H23 109.195 1.50 -E7M H22 C28 H23 108.175 1.50 -E7M O2 C29 C30 111.652 1.50 -E7M O2 C29 H24 109.195 1.50 -E7M O2 C29 H25 109.195 1.50 -E7M C30 C29 H24 109.301 1.50 -E7M C30 C29 H25 109.301 1.50 -E7M H24 C29 H25 108.175 1.50 -E7M N6 C30 C29 110.272 1.50 -E7M N6 C30 H26 109.589 1.50 -E7M N6 C30 H27 109.589 1.50 -E7M C29 C30 H26 109.668 1.50 -E7M C29 C30 H27 109.668 1.50 -E7M H26 C30 H27 108.316 1.50 -E7M C28 O2 C29 109.829 1.50 -E7M C3 N1 N2 115.193 1.50 -E7M C4 N3 C6 103.357 1.50 -E7M C16 N4 C17 126.750 1.50 -E7M C16 N4 H28 117.086 2.38 -E7M C17 N4 H28 116.164 1.66 -E7M C24 N5 C25 112.912 1.50 -E7M C24 N5 H29 107.963 3.00 -E7M C25 N5 H29 108.280 3.00 -E7M C26 N6 C27 111.301 1.72 -E7M C26 N6 C30 111.301 1.72 -E7M C27 N6 C30 108.582 1.50 -E7M C4 N2 N1 128.423 1.50 -E7M C4 N2 C5 107.156 1.50 -E7M N1 N2 C5 124.904 1.50 -E7M C5 C7 C8 177.524 1.50 -E7M C18 C17 C23 119.693 1.50 -E7M C18 C17 N4 120.083 2.89 -E7M C23 C17 N4 120.223 2.93 +E7M C2 C1 C4 119.053 1.50 +E7M C2 C1 H1 120.829 1.50 +E7M C4 C1 H1 120.118 1.50 +E7M C1 C2 C3 119.942 3.00 +E7M C1 C2 H2 119.627 1.50 +E7M C3 C2 H2 120.431 1.50 +E7M C2 C3 N1 121.203 3.00 +E7M C2 C3 H3 119.454 1.50 +E7M N1 C3 H3 119.343 1.50 +E7M C1 C4 N3 131.480 3.00 +E7M C1 C4 N2 119.710 1.50 +E7M N3 C4 N2 108.810 3.00 +E7M N2 C5 C6 108.142 2.19 +E7M N2 C5 C7 124.423 1.79 +E7M C6 C5 C7 127.435 3.00 +E7M N3 C6 C5 109.755 3.00 +E7M N3 C6 H4 124.588 1.50 +E7M C5 C6 H4 125.656 3.00 +E7M C7 C8 C9 180.000 3.00 +E7M C8 C9 C12 120.168 1.67 +E7M C8 C9 C10 119.853 2.45 +E7M C12 C9 C10 119.979 1.50 +E7M C9 C10 C11 121.607 1.50 +E7M C9 C10 C15 118.195 1.50 +E7M C11 C10 C15 120.198 1.50 +E7M C10 C11 H5 109.560 1.50 +E7M C10 C11 H6 109.560 1.50 +E7M C10 C11 H7 109.560 1.50 +E7M H5 C11 H6 109.334 1.91 +E7M H5 C11 H7 109.334 1.91 +E7M H6 C11 H7 109.334 1.91 +E7M C9 C12 C13 120.493 1.50 +E7M C9 C12 H8 119.464 1.50 +E7M C13 C12 H8 120.043 1.50 +E7M C12 C13 C16 120.552 3.00 +E7M C12 C13 C14 119.368 1.50 +E7M C16 C13 C14 120.080 3.00 +E7M C13 C14 C15 120.496 1.50 +E7M C13 C14 H9 119.845 1.50 +E7M C15 C14 H9 119.659 1.50 +E7M C10 C15 C14 121.470 1.50 +E7M C10 C15 H10 119.065 1.50 +E7M C14 C15 H10 119.465 1.50 +E7M O1 C16 C13 120.994 1.50 +E7M O1 C16 N4 123.159 1.50 +E7M C13 C16 N4 115.847 1.50 +E7M C19 C18 C17 120.186 1.50 +E7M C19 C18 H11 120.066 1.50 +E7M C17 C18 H11 119.748 1.50 +E7M C20 C19 C21 121.357 2.41 +E7M C20 C19 C18 119.359 1.50 +E7M C21 C19 C18 119.284 1.50 +E7M F1 C20 F2 105.767 3.00 +E7M F1 C20 F3 105.767 3.00 +E7M F1 C20 C19 112.688 1.50 +E7M F2 C20 F3 105.767 3.00 +E7M F2 C20 C19 112.688 1.50 +E7M F3 C20 C19 112.688 1.50 +E7M C24 C21 C19 120.433 1.75 +E7M C24 C21 C22 120.283 2.12 +E7M C19 C21 C22 119.284 1.50 +E7M C21 C22 C23 121.109 1.50 +E7M C21 C22 H12 119.359 1.50 +E7M C23 C22 H12 119.533 1.50 +E7M C22 C23 C17 120.318 1.50 +E7M C22 C23 H13 119.953 1.50 +E7M C17 C23 H13 119.730 1.50 +E7M N5 C24 C21 112.759 3.00 +E7M N5 C24 H14 108.872 1.50 +E7M N5 C24 H15 108.872 1.50 +E7M C21 C24 H14 108.956 1.50 +E7M C21 C24 H15 108.956 1.50 +E7M H14 C24 H15 107.905 1.50 +E7M N5 C25 C26 111.383 3.00 +E7M N5 C25 H16 109.328 1.50 +E7M N5 C25 H17 109.328 1.50 +E7M C26 C25 H16 109.402 1.50 +E7M C26 C25 H17 109.402 1.50 +E7M H16 C25 H17 107.951 1.50 +E7M C25 C26 N6 112.410 1.50 +E7M C25 C26 H18 109.111 1.50 +E7M C25 C26 H19 109.111 1.50 +E7M N6 C26 H18 109.181 1.50 +E7M N6 C26 H19 109.181 1.50 +E7M H18 C26 H19 107.858 2.42 +E7M N6 C27 C28 110.238 1.50 +E7M N6 C27 H20 109.603 1.50 +E7M N6 C27 H21 109.603 1.50 +E7M C28 C27 H20 109.683 1.50 +E7M C28 C27 H21 109.683 1.50 +E7M H20 C27 H21 108.330 1.71 +E7M C27 C28 O2 111.608 1.50 +E7M C27 C28 H22 109.319 1.50 +E7M C27 C28 H23 109.319 1.50 +E7M O2 C28 H22 109.192 1.50 +E7M O2 C28 H23 109.192 1.50 +E7M H22 C28 H23 108.237 1.54 +E7M O2 C29 C30 111.608 1.50 +E7M O2 C29 H24 109.192 1.50 +E7M O2 C29 H25 109.192 1.50 +E7M C30 C29 H24 109.319 1.50 +E7M C30 C29 H25 109.319 1.50 +E7M H24 C29 H25 108.237 1.54 +E7M N6 C30 C29 110.238 1.50 +E7M N6 C30 H26 109.603 1.50 +E7M N6 C30 H27 109.603 1.50 +E7M C29 C30 H26 109.683 1.50 +E7M C29 C30 H27 109.683 1.50 +E7M H26 C30 H27 108.330 1.71 +E7M C28 O2 C29 109.840 1.50 +E7M C3 N1 N2 118.403 2.79 +E7M C4 N3 C6 105.503 1.70 +E7M C16 N4 C17 126.678 2.34 +E7M C16 N4 H28 117.058 3.00 +E7M C17 N4 H28 116.264 3.00 +E7M C24 N5 C25 112.626 3.00 +E7M C24 N5 H29 109.678 3.00 +E7M C25 N5 H29 108.653 3.00 +E7M C26 N6 C27 111.619 3.00 +E7M C26 N6 C30 111.619 3.00 +E7M C27 N6 C30 108.709 1.50 +E7M C4 N2 N1 121.689 1.94 +E7M C4 N2 C5 107.790 2.73 +E7M N1 N2 C5 130.521 1.50 +E7M C5 C7 C8 180.000 3.00 +E7M C18 C17 C23 119.819 1.50 +E7M C18 C17 N4 119.818 3.00 +E7M C23 C17 N4 120.363 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -320,47 +397,45 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -E7M sp2_sp2_1 C4 C1 C2 C3 0.000 5.0 2 -E7M sp2_sp2_14 C2 C1 C4 N3 180.000 5.0 2 -E7M const_sp2_sp2_6 C9 C12 C13 C16 180.000 5.0 2 -E7M const_11 C16 C13 C14 C15 180.000 10.0 2 -E7M sp2_sp2_18 C12 C13 C16 O1 0.000 5.0 2 -E7M const_13 C13 C14 C15 C10 0.000 10.0 2 -E7M sp2_sp2_23 O1 C16 N4 C17 0.000 5.0 2 -E7M const_22 C17 C18 C19 C20 180.000 10.0 2 -E7M const_59 N4 C17 C18 C19 180.000 10.0 2 -E7M sp2_sp3_1 C21 C19 C20 F1 150.000 10.0 6 -E7M const_28 C20 C19 C21 C24 0.000 10.0 2 -E7M const_31 C24 C21 C22 C23 180.000 10.0 2 -E7M sp2_sp3_8 C19 C21 C24 N5 -90.000 10.0 6 -E7M const_33 C21 C22 C23 C17 0.000 10.0 2 -E7M sp2_sp2_5 C1 C2 C3 N1 0.000 5.0 2 -E7M const_39 N4 C17 C23 C22 180.000 10.0 2 -E7M sp3_sp3_28 C21 C24 N5 C25 180.000 10.0 3 -E7M sp3_sp3_40 N5 C25 C26 N6 180.000 10.0 3 -E7M sp3_sp3_35 C26 C25 N5 C24 -60.000 10.0 3 -E7M sp3_sp3_50 C25 C26 N6 C27 -60.000 10.0 3 -E7M sp3_sp3_55 N6 C27 C28 O2 180.000 10.0 3 -E7M sp3_sp3_2 C28 C27 N6 C26 180.000 10.0 3 -E7M sp3_sp3_25 C27 C28 O2 C29 60.000 10.0 3 -E7M sp3_sp3_13 O2 C29 C30 N6 60.000 10.0 3 -E7M sp3_sp3_22 C30 C29 O2 C28 -60.000 10.0 3 -E7M sp3_sp3_8 C29 C30 N6 C26 60.000 10.0 3 -E7M sp2_sp2_9 C2 C3 N1 N2 0.000 5.0 2 -E7M sp2_sp2_11 C3 N1 N2 C4 0.000 5.0 2 -E7M sp2_sp2_25 C18 C17 N4 C16 180.000 5.0 2 -E7M const_46 C1 C4 N3 C6 180.000 10.0 2 -E7M const_41 C1 C4 N2 N1 0.000 10.0 2 -E7M const_55 C7 C5 N2 C4 180.000 10.0 2 -E7M other_tor_1 C8 C7 C5 N2 90.000 10.0 1 -E7M const_51 C7 C5 C6 N3 180.000 10.0 2 -E7M const_47 C5 C6 N3 C4 0.000 10.0 2 -E7M other_tor_3 C5 C7 C8 C9 180.000 10.0 1 -E7M other_tor_4 C7 C8 C9 C12 90.000 10.0 1 -E7M const_sp2_sp2_2 C13 C12 C9 C8 180.000 5.0 2 -E7M const_64 C11 C10 C9 C8 0.000 10.0 2 -E7M const_19 C11 C10 C15 C14 180.000 10.0 2 -E7M sp2_sp3_13 C9 C10 C11 H5 150.000 10.0 6 +E7M sp2_sp2_1 C4 C1 C2 C3 0.000 5.0 1 +E7M sp2_sp2_2 C2 C1 C4 N3 180.000 5.0 1 +E7M const_0 C9 C12 C13 C16 180.000 0.0 1 +E7M const_1 C16 C13 C14 C15 180.000 0.0 1 +E7M sp2_sp2_3 C12 C13 C16 O1 0.000 5.0 2 +E7M const_2 C13 C14 C15 C10 0.000 0.0 1 +E7M sp2_sp2_4 O1 C16 N4 C17 0.000 5.0 2 +E7M const_3 C17 C18 C19 C20 180.000 0.0 1 +E7M const_4 N4 C17 C18 C19 180.000 0.0 1 +E7M sp2_sp3_1 C21 C19 C20 F1 150.000 20.0 6 +E7M const_5 C20 C19 C21 C24 0.000 0.0 1 +E7M const_6 C24 C21 C22 C23 180.000 0.0 1 +E7M sp2_sp3_2 C19 C21 C24 N5 -90.000 20.0 6 +E7M const_7 C21 C22 C23 C17 0.000 0.0 1 +E7M sp2_sp2_5 C1 C2 C3 N1 0.000 5.0 1 +E7M const_8 N4 C17 C23 C22 180.000 0.0 1 +E7M sp3_sp3_1 C21 C24 N5 C25 180.000 10.0 3 +E7M sp3_sp3_2 N5 C25 C26 N6 180.000 10.0 3 +E7M sp3_sp3_3 C26 C25 N5 C24 -60.000 10.0 3 +E7M sp3_sp3_4 C25 C26 N6 C27 -60.000 10.0 3 +E7M sp3_sp3_5 N6 C27 C28 O2 180.000 10.0 3 +E7M sp3_sp3_6 C28 C27 N6 C26 180.000 10.0 3 +E7M sp3_sp3_7 C27 C28 O2 C29 60.000 10.0 3 +E7M sp3_sp3_8 O2 C29 C30 N6 60.000 10.0 3 +E7M sp3_sp3_9 C30 C29 O2 C28 -60.000 10.0 3 +E7M sp3_sp3_10 C29 C30 N6 C26 60.000 10.0 3 +E7M sp2_sp2_6 C2 C3 N1 N2 0.000 5.0 1 +E7M sp2_sp2_7 C3 N1 N2 C4 0.000 5.0 1 +E7M sp2_sp2_8 C18 C17 N4 C16 180.000 5.0 2 +E7M const_9 C1 C4 N3 C6 180.000 0.0 1 +E7M const_10 C1 C4 N2 N1 0.000 0.0 1 +E7M const_11 C7 C5 N2 C4 180.000 0.0 1 +E7M const_12 C7 C5 C6 N3 180.000 0.0 1 +E7M const_13 C5 C6 N3 C4 0.000 0.0 1 +E7M const_14 C13 C12 C9 C8 180.000 0.0 1 +E7M const_15 C11 C10 C9 C8 0.000 0.0 1 +E7M const_16 C11 C10 C15 C14 180.000 0.0 1 +E7M sp2_sp3_3 C9 C10 C11 H5 150.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -369,79 +444,124 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -E7M chir_1 C20 F1 F2 F3 both -E7M chir_2 N6 C27 C30 C26 both -E7M chir_3 N5 C25 C24 H29 both +E7M chir_1 C20 F1 F2 F3 both +E7M chir_2 N6 C27 C30 C26 both +E7M chir_3 N5 C25 C24 H29 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -E7M plan-1 C1 0.020 -E7M plan-1 C2 0.020 -E7M plan-1 C3 0.020 -E7M plan-1 C4 0.020 -E7M plan-1 C5 0.020 -E7M plan-1 C6 0.020 -E7M plan-1 C7 0.020 -E7M plan-1 H1 0.020 -E7M plan-1 H2 0.020 -E7M plan-1 H3 0.020 -E7M plan-1 H4 0.020 -E7M plan-1 N1 0.020 -E7M plan-1 N2 0.020 -E7M plan-1 N3 0.020 -E7M plan-2 C10 0.020 -E7M plan-2 C11 0.020 -E7M plan-2 C12 0.020 -E7M plan-2 C13 0.020 -E7M plan-2 C14 0.020 -E7M plan-2 C15 0.020 -E7M plan-2 C16 0.020 -E7M plan-2 C8 0.020 -E7M plan-2 C9 0.020 -E7M plan-2 H10 0.020 -E7M plan-2 H8 0.020 -E7M plan-2 H9 0.020 -E7M plan-3 C17 0.020 -E7M plan-3 C18 0.020 -E7M plan-3 C19 0.020 -E7M plan-3 C20 0.020 -E7M plan-3 C21 0.020 -E7M plan-3 C22 0.020 -E7M plan-3 C23 0.020 -E7M plan-3 C24 0.020 -E7M plan-3 H11 0.020 -E7M plan-3 H12 0.020 -E7M plan-3 H13 0.020 -E7M plan-3 N4 0.020 -E7M plan-4 C13 0.020 -E7M plan-4 C16 0.020 -E7M plan-4 N4 0.020 -E7M plan-4 O1 0.020 -E7M plan-5 C16 0.020 -E7M plan-5 C17 0.020 -E7M plan-5 H28 0.020 -E7M plan-5 N4 0.020 +E7M plan-1 C10 0.020 +E7M plan-1 C11 0.020 +E7M plan-1 C12 0.020 +E7M plan-1 C13 0.020 +E7M plan-1 C14 0.020 +E7M plan-1 C15 0.020 +E7M plan-1 C16 0.020 +E7M plan-1 C8 0.020 +E7M plan-1 C9 0.020 +E7M plan-1 H10 0.020 +E7M plan-1 H8 0.020 +E7M plan-1 H9 0.020 +E7M plan-2 C17 0.020 +E7M plan-2 C18 0.020 +E7M plan-2 C19 0.020 +E7M plan-2 C20 0.020 +E7M plan-2 C21 0.020 +E7M plan-2 C22 0.020 +E7M plan-2 C23 0.020 +E7M plan-2 C24 0.020 +E7M plan-2 H11 0.020 +E7M plan-2 H12 0.020 +E7M plan-2 H13 0.020 +E7M plan-2 N4 0.020 +E7M plan-3 C1 0.020 +E7M plan-3 C4 0.020 +E7M plan-3 C5 0.020 +E7M plan-3 C6 0.020 +E7M plan-3 C7 0.020 +E7M plan-3 H4 0.020 +E7M plan-3 N1 0.020 +E7M plan-3 N2 0.020 +E7M plan-3 N3 0.020 +E7M plan-4 C1 0.020 +E7M plan-4 C2 0.020 +E7M plan-4 C4 0.020 +E7M plan-4 H1 0.020 +E7M plan-5 C1 0.020 +E7M plan-5 C2 0.020 +E7M plan-5 C3 0.020 +E7M plan-5 H2 0.020 +E7M plan-6 C2 0.020 +E7M plan-6 C3 0.020 +E7M plan-6 H3 0.020 +E7M plan-6 N1 0.020 +E7M plan-7 C13 0.020 +E7M plan-7 C16 0.020 +E7M plan-7 N4 0.020 +E7M plan-7 O1 0.020 +E7M plan-8 C16 0.020 +E7M plan-8 C17 0.020 +E7M plan-8 H28 0.020 +E7M plan-8 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +E7M ring-1 C1 NO +E7M ring-1 C2 NO +E7M ring-1 C3 NO +E7M ring-1 C4 NO +E7M ring-1 N1 NO +E7M ring-1 N2 NO +E7M ring-2 C9 YES +E7M ring-2 C10 YES +E7M ring-2 C12 YES +E7M ring-2 C13 YES +E7M ring-2 C14 YES +E7M ring-2 C15 YES +E7M ring-3 C18 YES +E7M ring-3 C19 YES +E7M ring-3 C21 YES +E7M ring-3 C22 YES +E7M ring-3 C23 YES +E7M ring-3 C17 YES +E7M ring-4 C27 NO +E7M ring-4 C28 NO +E7M ring-4 C29 NO +E7M ring-4 C30 NO +E7M ring-4 O2 NO +E7M ring-4 N6 NO +E7M ring-5 C4 YES +E7M ring-5 C5 YES +E7M ring-5 C6 YES +E7M ring-5 N3 YES +E7M ring-5 N2 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -E7M SMILES ACDLabs 12.01 c5c4ncc(C#Cc1c(C)ccc(c1)C(Nc2cc(c(cc2)CNCCN3CCOCC3)C(F)(F)F)=O)n4ncc5 -E7M InChI InChI 1.03 InChI=1S/C30H29F3N6O2/c1-21-4-5-23(17-22(21)7-9-26-20-35-28-3-2-10-36-39(26)28)29(40)37-25-8-6-24(27(18-25)30(31,32)33)19-34-11-12-38-13-15-41-16-14-38/h2-6,8,10,17-18,20,34H,11-16,19H2,1H3,(H,37,40) -E7M InChIKey InChI 1.03 QSTONUKHARWXAU-UHFFFAOYSA-N -E7M SMILES_CANONICAL CACTVS 3.385 Cc1ccc(cc1C#Cc2cnc3cccnn23)C(=O)Nc4ccc(CNCCN5CCOCC5)c(c4)C(F)(F)F -E7M SMILES CACTVS 3.385 Cc1ccc(cc1C#Cc2cnc3cccnn23)C(=O)Nc4ccc(CNCCN5CCOCC5)c(c4)C(F)(F)F -E7M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1ccc(cc1C#Cc2cnc3n2nccc3)C(=O)Nc4ccc(c(c4)C(F)(F)F)CNCCN5CCOCC5 -E7M SMILES "OpenEye OEToolkits" 2.0.6 Cc1ccc(cc1C#Cc2cnc3n2nccc3)C(=O)Nc4ccc(c(c4)C(F)(F)F)CNCCN5CCOCC5 +E7M SMILES ACDLabs 12.01 "c5c4ncc(C#Cc1c(C)ccc(c1)C(Nc2cc(c(cc2)CNCCN3CCOCC3)C(F)(F)F)=O)n4ncc5" +E7M InChI InChI 1.03 "InChI=1S/C30H29F3N6O2/c1-21-4-5-23(17-22(21)7-9-26-20-35-28-3-2-10-36-39(26)28)29(40)37-25-8-6-24(27(18-25)30(31,32)33)19-34-11-12-38-13-15-41-16-14-38/h2-6,8,10,17-18,20,34H,11-16,19H2,1H3,(H,37,40)" +E7M InChIKey InChI 1.03 QSTONUKHARWXAU-UHFFFAOYSA-N +E7M SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1C#Cc2cnc3cccnn23)C(=O)Nc4ccc(CNCCN5CCOCC5)c(c4)C(F)(F)F" +E7M SMILES CACTVS 3.385 "Cc1ccc(cc1C#Cc2cnc3cccnn23)C(=O)Nc4ccc(CNCCN5CCOCC5)c(c4)C(F)(F)F" +E7M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1C#Cc2cnc3n2nccc3)C(=O)Nc4ccc(c(c4)C(F)(F)F)CNCCN5CCOCC5" +E7M SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1C#Cc2cnc3n2nccc3)C(=O)Nc4ccc(c(c4)C(F)(F)F)CNCCN5CCOCC5" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -E7M acedrg 243 "dictionary generator" -E7M acedrg_database 11 "data source" -E7M rdkit 2017.03.2 "Chemoinformatics tool" -E7M refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +E7M acedrg 326 "dictionary generator" +E7M acedrg_database 12 "data source" +E7M rdkit 2023.03.3 "Chemoinformatics tool" +E7M servalcat 0.4.120 'optimization tool' diff --git a/e/E94.cif b/e/E94.cif index 74a078e9b..5e46027ad 100644 --- a/e/E94.cif +++ b/e/E94.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,161 +7,232 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -E94 E94 4-(3-chlorophenyl)-5-{2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}-2-{[2-(piperidin-1-yl)ethyl]amino}thiophene-3-carbonitrile NON-POLYMER 64 37 . -# +E94 E94 "4-(3-chlorophenyl)-5-{2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}-2-{[2-(piperidin-1-yl)ethyl]amino}thiophene-3-carbonitrile" NON-POLYMER 64 37 . + data_comp_E94 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -E94 N3 N NSP 0 13.309 5.911 18.070 -E94 C18 C CSP 0 14.251 5.834 17.413 -E94 C17 C CR5 0 15.383 5.782 16.556 -E94 C7 C CR5 0 16.562 5.019 16.869 -E94 C3 C CR6 0 16.748 4.210 18.093 -E94 C2 C CR16 0 15.989 3.060 18.307 -E94 C4 C CR16 0 17.683 4.587 19.058 -E94 C5 C CR16 0 17.855 3.828 20.206 -E94 C6 C CR16 0 17.104 2.686 20.419 -E94 C1 C CR6 0 16.175 2.314 19.461 -E94 CL CL CL 0 15.219 0.880 19.708 -E94 C9 C CR5 0 15.426 6.473 15.335 -E94 N1 N NH1 0 14.453 7.296 14.768 -E94 C10 C CH2 0 14.642 8.040 13.529 -E94 C11 C CH2 0 15.491 9.287 13.733 -E94 N2 N NT 0 16.105 9.748 12.490 -E94 C16 C CH2 0 17.339 10.513 12.730 -E94 C15 C CH2 0 18.017 10.900 11.428 -E94 C14 C CH2 0 17.076 11.676 10.527 -E94 C13 C CH2 0 15.778 10.914 10.339 -E94 C12 C CH2 0 15.169 10.537 11.676 -E94 S S S2 0 16.921 6.155 14.643 -E94 C8 C CR5 0 17.528 5.154 15.836 -E94 C19 C CR6 0 18.872 4.580 15.691 -E94 C22 C CR16 0 19.101 3.214 15.842 -E94 C21 C CR16 0 20.399 2.761 15.685 -E94 N5 N NRD6 0 21.417 3.578 15.395 -E94 C20 C CR6 0 21.118 4.897 15.261 -E94 N4 N NRD6 0 19.883 5.418 15.400 -E94 N6 N NH1 0 22.145 5.753 14.963 -E94 C23 C CR6 0 22.167 6.865 14.088 -E94 C28 C CR16 0 21.558 6.789 12.838 -E94 C27 C CR16 0 21.585 7.888 11.991 -E94 C26 C CR16 0 22.209 9.062 12.371 -E94 C25 C CR6 0 22.815 9.139 13.617 -E94 O O OH1 0 23.437 10.301 14.004 -E94 C24 C CR16 0 22.796 8.047 14.475 -E94 H2 H H 0 15.359 2.795 17.671 -E94 H3 H H 0 18.202 5.362 18.927 -E94 H4 H H 0 18.487 4.091 20.845 -E94 H5 H H 0 17.222 2.172 21.198 -E94 H6 H H 0 13.681 7.373 15.172 -E94 H7 H H 0 13.762 8.304 13.183 -E94 H8 H H 0 15.061 7.461 12.858 -E94 H9 H H 0 16.188 9.090 14.389 -E94 H10 H H 0 14.930 9.997 14.101 -E94 H20 H H 0 17.124 11.317 13.235 -E94 H19 H H 0 17.953 9.978 13.262 -E94 H18 H H 0 18.318 10.090 10.965 -E94 H17 H H 0 18.806 11.447 11.623 -E94 H15 H H 0 17.501 11.822 9.655 -E94 H16 H H 0 16.888 12.553 10.924 -E94 H14 H H 0 15.950 10.101 9.819 -E94 H13 H H 0 15.144 11.467 9.837 -E94 H12 H H 0 14.927 11.346 12.159 -E94 H11 H H 0 14.358 10.022 11.526 -E94 H22 H H 0 18.393 2.618 16.048 -E94 H21 H H 0 20.577 1.833 15.786 -E94 H23 H H 0 22.896 5.587 15.380 -E94 H28 H H 0 21.130 5.994 12.568 -E94 H27 H H 0 21.173 7.834 11.146 -E94 H26 H H 0 22.223 9.804 11.790 -E94 H25 H H 0 24.284 10.305 14.158 -E94 H24 H H 0 23.209 8.106 15.320 +E94 N3 N3 N NSP 0 13.128 5.541 17.567 +E94 C18 C18 C CSP 0 14.137 5.504 17.034 +E94 C17 C17 C CR5 0 15.396 5.459 16.371 +E94 C7 C7 C CR5 0 16.576 4.727 16.805 +E94 C3 C3 C CR6 0 16.661 4.002 18.096 +E94 C2 C2 C CR16 0 15.633 3.168 18.539 +E94 C4 C4 C CR16 0 17.693 4.268 18.997 +E94 C5 C5 C CR16 0 17.763 3.631 20.219 +E94 C6 C6 C CR16 0 16.774 2.762 20.620 +E94 C1 C1 C CR6 0 15.721 2.535 19.763 +E94 CL CL CL CL 0 14.453 1.441 20.242 +E94 C9 C9 C CR5 0 15.543 6.141 15.157 +E94 N1 N1 N NH1 0 14.617 6.880 14.484 +E94 C10 C10 C CH2 0 14.805 7.665 13.266 +E94 C11 C11 C CH2 0 15.290 9.075 13.566 +E94 N2 N2 N N30 0 16.004 9.713 12.393 +E94 C16 C16 C CH2 0 17.351 10.256 12.747 +E94 C15 C15 C CH2 0 18.092 10.785 11.521 +E94 C14 C14 C CH2 0 17.259 11.799 10.744 +E94 C13 C13 C CH2 0 15.875 11.248 10.417 +E94 C12 C12 C CH2 0 15.166 10.712 11.659 +E94 S S S S2 0 17.157 5.936 14.606 +E94 C8 C8 C CR5 0 17.637 4.939 15.934 +E94 C19 C19 C CR6 0 19.034 4.471 15.904 +E94 C22 C22 C CR16 0 19.453 3.214 16.345 +E94 C21 C21 C CR16 0 20.794 2.917 16.206 +E94 N5 N5 N N20 0 21.683 3.724 15.635 +E94 C20 C20 C CR6 0 21.187 4.903 15.194 +E94 N4 N4 N N20 0 19.910 5.285 15.267 +E94 N6 N6 N NH1 0 22.100 5.747 14.602 +E94 C23 C23 C CR6 0 22.031 6.897 13.788 +E94 C28 C28 C CR16 0 20.900 7.154 13.014 +E94 C27 C27 C CR16 0 20.836 8.293 12.233 +E94 C26 C26 C CR16 0 21.860 9.213 12.233 +E94 C25 C25 C CR6 0 22.976 8.982 13.024 +E94 O O O OH1 0 23.977 9.916 13.002 +E94 C24 C24 C CR16 0 23.056 7.839 13.802 +E94 H2 H2 H H 0 14.916 2.977 17.973 +E94 H3 H3 H H 0 18.389 4.848 18.740 +E94 H4 H4 H H 0 18.489 3.799 20.788 +E94 H5 H5 H H 0 16.816 2.335 21.457 +E94 H6 H6 H H 0 13.799 6.904 14.794 +E94 H7 H7 H H 0 15.447 7.216 12.681 +E94 H8 H8 H H 0 13.952 7.715 12.788 +E94 H9 H9 H H 0 14.520 9.626 13.828 +E94 H10 H10 H H 0 15.888 9.042 14.344 +E94 H20 H20 H H 0 17.251 10.974 13.400 +E94 H19 H19 H H 0 17.884 9.550 13.157 +E94 H18 H18 H H 0 18.930 11.207 11.809 +E94 H17 H17 H H 0 18.323 10.034 10.934 +E94 H15 H15 H H 0 17.168 12.620 11.271 +E94 H16 H16 H H 0 17.722 12.028 9.912 +E94 H14 H14 H H 0 15.958 10.528 9.755 +E94 H13 H13 H H 0 15.330 11.960 10.018 +E94 H12 H12 H H 0 14.329 10.291 11.388 +E94 H11 H11 H H 0 14.949 11.454 12.254 +E94 H22 H22 H H 0 18.854 2.611 16.768 +E94 H21 H21 H H 0 21.097 2.082 16.530 +E94 H23 H23 H H 0 22.928 5.504 14.774 +E94 H28 H28 H H 0 20.197 6.532 12.988 +E94 H27 H27 H H 0 20.078 8.444 11.698 +E94 H26 H26 H H 0 21.804 9.992 11.702 +E94 H25 H25 H H 0 24.642 9.723 13.511 +E94 H24 H24 H H 0 23.816 7.688 14.336 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +E94 N3 N(CC[5a]) +E94 C18 C(C[5a]C[5a]2)(N) +E94 C17 C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)(CN){3|C<3>} +E94 C7 C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|N<2>,1|N<3>,2|H<1>,3|C<3>} +E94 C3 C[6a](C[5a]C[5a]2)(C[6a]C[6a]H)2{1|Cl<1>,1|C<2>,1|H<1>,1|S<2>,3|C<3>} +E94 C2 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]Cl)(H){2|H<1>,3|C<3>} +E94 C4 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +E94 C5 C[6a](C[6a]C[6a]H)2(H){1|Cl<1>,2|C<3>} +E94 C6 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +E94 C1 C[6a](C[6a]C[6a]H)2(Cl){1|H<1>,2|C<3>} +E94 CL Cl(C[6a]C[6a]2) +E94 C9 C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){2|C<3>} +E94 N1 N(C[5a]C[5a]S[5a])(CCHH)(H) +E94 C10 C(CN[6]HH)(NC[5a]H)(H)2 +E94 C11 C(N[6]C[6]2)(CHHN)(H)2 +E94 N2 N[6](C[6]C[6]HH)2(CCHH){1|C<4>,4|H<1>} +E94 C16 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +E94 C15 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +E94 C14 C[6](C[6]C[6]HH)2(H)2{1|N<3>,4|H<1>} +E94 C13 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +E94 C12 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +E94 S S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N){1|C<2>,1|N<2>,2|C<3>} +E94 C8 C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]N[6a])(S[5a]C[5a]){1|C<2>,1|H<1>,1|N<3>,4|C<3>} +E94 C19 C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(N[6a]C[6a]){1|H<1>,1|N<2>,1|N<3>,3|C<3>} +E94 C22 C[6a](C[6a]C[5a]N[6a])(C[6a]N[6a]H)(H){1|S<2>,2|C<3>} +E94 C21 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|N<2>,1|N<3>} +E94 N5 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){1|C<3>,1|H<1>} +E94 C20 C[6a](N[6a]C[6a])2(NC[6a]H){1|H<1>,2|C<3>} +E94 N4 N[6a](C[6a]C[5a]C[6a])(C[6a]N[6a]N){1|H<1>,1|S<2>,2|C<3>} +E94 N6 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +E94 C23 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,1|H<1>,1|O<2>} +E94 C28 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +E94 C27 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|N<3>,1|O<2>} +E94 C26 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +E94 C25 C[6a](C[6a]C[6a]H)2(OH){1|C<3>,1|H<1>,1|N<3>} +E94 O O(C[6a]C[6a]2)(H) +E94 C24 C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +E94 H2 H(C[6a]C[6a]2) +E94 H3 H(C[6a]C[6a]2) +E94 H4 H(C[6a]C[6a]2) +E94 H5 H(C[6a]C[6a]2) +E94 H6 H(NC[5a]C) +E94 H7 H(CCHN) +E94 H8 H(CCHN) +E94 H9 H(CN[6]CH) +E94 H10 H(CN[6]CH) +E94 H20 H(C[6]C[6]N[6]H) +E94 H19 H(C[6]C[6]N[6]H) +E94 H18 H(C[6]C[6]2H) +E94 H17 H(C[6]C[6]2H) +E94 H15 H(C[6]C[6]2H) +E94 H16 H(C[6]C[6]2H) +E94 H14 H(C[6]C[6]2H) +E94 H13 H(C[6]C[6]2H) +E94 H12 H(C[6]C[6]N[6]H) +E94 H11 H(C[6]C[6]N[6]H) +E94 H22 H(C[6a]C[6a]2) +E94 H21 H(C[6a]C[6a]N[6a]) +E94 H23 H(NC[6a]2) +E94 H28 H(C[6a]C[6a]2) +E94 H27 H(C[6a]C[6a]2) +E94 H26 H(C[6a]C[6a]2) +E94 H25 H(OC[6a]) +E94 H24 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -E94 C14 C13 SINGLE n 1.515 0.0113 1.515 0.0113 -E94 C13 C12 SINGLE n 1.513 0.0163 1.513 0.0163 -E94 C15 C14 SINGLE n 1.515 0.0113 1.515 0.0113 -E94 N2 C12 SINGLE n 1.462 0.0143 1.462 0.0143 -E94 C16 C15 SINGLE n 1.513 0.0163 1.513 0.0163 -E94 C27 C26 SINGLE y 1.380 0.0102 1.380 0.0102 -E94 C28 C27 DOUBLE y 1.384 0.0100 1.384 0.0100 -E94 C26 C25 DOUBLE y 1.384 0.0100 1.384 0.0100 -E94 N2 C16 SINGLE n 1.462 0.0143 1.462 0.0143 -E94 C11 N2 SINGLE n 1.457 0.0100 1.457 0.0100 -E94 C23 C28 SINGLE y 1.389 0.0100 1.389 0.0100 -E94 C25 O SINGLE n 1.374 0.0155 1.374 0.0155 -E94 C25 C24 SINGLE y 1.384 0.0100 1.384 0.0100 -E94 C10 C11 SINGLE n 1.521 0.0100 1.521 0.0100 -E94 N1 C10 SINGLE n 1.455 0.0100 1.455 0.0100 -E94 C23 C24 DOUBLE y 1.390 0.0100 1.390 0.0100 -E94 N6 C23 SINGLE n 1.413 0.0102 1.413 0.0102 -E94 C9 N1 SINGLE n 1.376 0.0200 1.376 0.0200 -E94 C20 N6 SINGLE n 1.368 0.0100 1.368 0.0100 -E94 C9 S SINGLE y 1.695 0.0200 1.695 0.0200 -E94 S C8 SINGLE y 1.695 0.0200 1.695 0.0200 -E94 C17 C9 DOUBLE y 1.385 0.0200 1.385 0.0200 -E94 C20 N4 DOUBLE y 1.342 0.0113 1.342 0.0113 -E94 N5 C20 SINGLE y 1.353 0.0100 1.353 0.0100 -E94 C19 N4 SINGLE y 1.342 0.0100 1.342 0.0100 -E94 C21 N5 DOUBLE y 1.331 0.0100 1.331 0.0100 -E94 C8 C19 SINGLE n 1.467 0.0107 1.467 0.0107 -E94 C19 C22 DOUBLE y 1.392 0.0100 1.392 0.0100 -E94 C7 C8 DOUBLE y 1.408 0.0200 1.408 0.0200 -E94 C18 C17 SINGLE n 1.420 0.0100 1.420 0.0100 -E94 C17 C7 SINGLE y 1.403 0.0200 1.403 0.0200 -E94 C22 C21 SINGLE y 1.381 0.0100 1.381 0.0100 -E94 N3 C18 TRIPLE n 1.149 0.0200 1.149 0.0200 -E94 C7 C3 SINGLE n 1.478 0.0100 1.478 0.0100 -E94 C3 C2 DOUBLE y 1.391 0.0100 1.391 0.0100 -E94 C3 C4 SINGLE y 1.393 0.0100 1.393 0.0100 -E94 C2 C1 SINGLE y 1.380 0.0133 1.380 0.0133 -E94 C4 C5 DOUBLE y 1.383 0.0100 1.383 0.0100 -E94 C1 CL SINGLE n 1.742 0.0100 1.742 0.0100 -E94 C6 C1 DOUBLE y 1.378 0.0136 1.378 0.0136 -E94 C5 C6 SINGLE y 1.378 0.0114 1.378 0.0114 -E94 C2 H2 SINGLE n 1.082 0.0130 0.933 0.0100 -E94 C4 H3 SINGLE n 1.082 0.0130 0.942 0.0125 -E94 C5 H4 SINGLE n 1.082 0.0130 0.937 0.0120 -E94 C6 H5 SINGLE n 1.082 0.0130 0.941 0.0166 -E94 N1 H6 SINGLE n 1.016 0.0100 0.875 0.0106 -E94 C10 H7 SINGLE n 1.089 0.0100 0.981 0.0152 -E94 C10 H8 SINGLE n 1.089 0.0100 0.981 0.0152 -E94 C11 H9 SINGLE n 1.089 0.0100 0.977 0.0152 -E94 C11 H10 SINGLE n 1.089 0.0100 0.977 0.0152 -E94 C16 H20 SINGLE n 1.089 0.0100 0.973 0.0129 -E94 C16 H19 SINGLE n 1.089 0.0100 0.973 0.0129 -E94 C15 H18 SINGLE n 1.089 0.0100 0.980 0.0120 -E94 C15 H17 SINGLE n 1.089 0.0100 0.980 0.0120 -E94 C14 H15 SINGLE n 1.089 0.0100 0.981 0.0121 -E94 C14 H16 SINGLE n 1.089 0.0100 0.981 0.0121 -E94 C13 H14 SINGLE n 1.089 0.0100 0.980 0.0120 -E94 C13 H13 SINGLE n 1.089 0.0100 0.980 0.0120 -E94 C12 H12 SINGLE n 1.089 0.0100 0.973 0.0129 -E94 C12 H11 SINGLE n 1.089 0.0100 0.973 0.0129 -E94 C22 H22 SINGLE n 1.082 0.0130 0.948 0.0100 -E94 C21 H21 SINGLE n 1.082 0.0130 0.950 0.0100 -E94 N6 H23 SINGLE n 1.016 0.0100 0.874 0.0200 -E94 C28 H28 SINGLE n 1.082 0.0130 0.943 0.0178 -E94 C27 H27 SINGLE n 1.082 0.0130 0.942 0.0141 -E94 C26 H26 SINGLE n 1.082 0.0130 0.942 0.0163 -E94 O H25 SINGLE n 0.966 0.0059 0.861 0.0200 -E94 C24 H24 SINGLE n 1.082 0.0130 0.942 0.0154 +E94 C14 C13 SINGLE n 1.517 0.0127 1.517 0.0127 +E94 C13 C12 SINGLE n 1.519 0.0124 1.519 0.0124 +E94 C15 C14 SINGLE n 1.517 0.0127 1.517 0.0127 +E94 N2 C12 SINGLE n 1.468 0.0148 1.468 0.0148 +E94 C16 C15 SINGLE n 1.519 0.0124 1.519 0.0124 +E94 C27 C26 SINGLE y 1.379 0.0110 1.379 0.0110 +E94 C28 C27 DOUBLE y 1.384 0.0100 1.384 0.0100 +E94 C26 C25 DOUBLE y 1.388 0.0100 1.388 0.0100 +E94 N2 C16 SINGLE n 1.468 0.0148 1.468 0.0148 +E94 C11 N2 SINGLE n 1.468 0.0199 1.468 0.0199 +E94 C23 C28 SINGLE y 1.390 0.0108 1.390 0.0108 +E94 C25 O SINGLE n 1.366 0.0100 1.366 0.0100 +E94 C25 C24 SINGLE y 1.382 0.0112 1.382 0.0112 +E94 C10 C11 SINGLE n 1.520 0.0100 1.520 0.0100 +E94 N1 C10 SINGLE n 1.457 0.0100 1.457 0.0100 +E94 C23 C24 DOUBLE y 1.389 0.0100 1.389 0.0100 +E94 N6 C23 SINGLE n 1.403 0.0100 1.403 0.0100 +E94 C9 N1 SINGLE n 1.350 0.0131 1.350 0.0131 +E94 C20 N6 SINGLE n 1.369 0.0100 1.369 0.0100 +E94 C9 S SINGLE y 1.732 0.0166 1.732 0.0166 +E94 S C8 SINGLE y 1.729 0.0105 1.729 0.0105 +E94 C17 C9 DOUBLE y 1.396 0.0144 1.396 0.0144 +E94 C20 N4 DOUBLE y 1.335 0.0100 1.335 0.0100 +E94 N5 C20 SINGLE y 1.353 0.0100 1.353 0.0100 +E94 C19 N4 SINGLE y 1.354 0.0100 1.354 0.0100 +E94 C21 N5 DOUBLE y 1.330 0.0100 1.330 0.0100 +E94 C8 C19 SINGLE n 1.467 0.0100 1.467 0.0100 +E94 C19 C22 DOUBLE y 1.394 0.0100 1.394 0.0100 +E94 C7 C8 DOUBLE y 1.367 0.0134 1.367 0.0134 +E94 C18 C17 SINGLE n 1.422 0.0100 1.422 0.0100 +E94 C17 C7 SINGLE y 1.412 0.0193 1.412 0.0193 +E94 C22 C21 SINGLE y 1.381 0.0102 1.381 0.0102 +E94 N3 C18 TRIPLE n 1.142 0.0107 1.142 0.0107 +E94 C7 C3 SINGLE n 1.474 0.0100 1.474 0.0100 +E94 C3 C2 DOUBLE y 1.392 0.0100 1.392 0.0100 +E94 C3 C4 SINGLE y 1.392 0.0100 1.392 0.0100 +E94 C2 C1 SINGLE y 1.380 0.0100 1.380 0.0100 +E94 C4 C5 DOUBLE y 1.380 0.0100 1.380 0.0100 +E94 C1 CL SINGLE n 1.742 0.0100 1.742 0.0100 +E94 C6 C1 DOUBLE y 1.378 0.0104 1.378 0.0104 +E94 C5 C6 SINGLE y 1.379 0.0124 1.379 0.0124 +E94 C2 H2 SINGLE n 1.085 0.0150 0.934 0.0100 +E94 C4 H3 SINGLE n 1.085 0.0150 0.942 0.0135 +E94 C5 H4 SINGLE n 1.085 0.0150 0.938 0.0119 +E94 C6 H5 SINGLE n 1.085 0.0150 0.941 0.0164 +E94 N1 H6 SINGLE n 1.013 0.0120 0.876 0.0200 +E94 C10 H7 SINGLE n 1.092 0.0100 0.979 0.0175 +E94 C10 H8 SINGLE n 1.092 0.0100 0.979 0.0175 +E94 C11 H9 SINGLE n 1.092 0.0100 0.981 0.0117 +E94 C11 H10 SINGLE n 1.092 0.0100 0.981 0.0117 +E94 C16 H20 SINGLE n 1.092 0.0100 0.973 0.0187 +E94 C16 H19 SINGLE n 1.092 0.0100 0.973 0.0187 +E94 C15 H18 SINGLE n 1.092 0.0100 0.981 0.0167 +E94 C15 H17 SINGLE n 1.092 0.0100 0.981 0.0167 +E94 C14 H15 SINGLE n 1.092 0.0100 0.979 0.0131 +E94 C14 H16 SINGLE n 1.092 0.0100 0.979 0.0131 +E94 C13 H14 SINGLE n 1.092 0.0100 0.981 0.0167 +E94 C13 H13 SINGLE n 1.092 0.0100 0.981 0.0167 +E94 C12 H12 SINGLE n 1.092 0.0100 0.973 0.0187 +E94 C12 H11 SINGLE n 1.092 0.0100 0.973 0.0187 +E94 C22 H22 SINGLE n 1.085 0.0150 0.950 0.0100 +E94 C21 H21 SINGLE n 1.085 0.0150 0.945 0.0100 +E94 N6 H23 SINGLE n 1.013 0.0120 0.876 0.0200 +E94 C28 H28 SINGLE n 1.085 0.0150 0.942 0.0189 +E94 C27 H27 SINGLE n 1.085 0.0150 0.941 0.0137 +E94 C26 H26 SINGLE n 1.085 0.0150 0.945 0.0200 +E94 O H25 SINGLE n 0.966 0.0059 0.858 0.0200 +E94 C24 H24 SINGLE n 1.085 0.0150 0.941 0.0160 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -170,122 +240,123 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -E94 C17 C18 N3 178.257 1.50 -E94 C9 C17 C18 126.641 3.00 -E94 C9 C17 C7 108.194 2.27 -E94 C18 C17 C7 125.165 2.00 -E94 C8 C7 C17 106.590 1.50 -E94 C8 C7 C3 126.705 2.80 -E94 C17 C7 C3 126.705 2.80 -E94 C7 C3 C2 120.606 1.50 -E94 C7 C3 C4 120.606 1.50 -E94 C2 C3 C4 118.789 1.50 -E94 C3 C2 C1 119.804 1.50 -E94 C3 C2 H2 119.847 1.50 -E94 C1 C2 H2 120.349 1.50 -E94 C3 C4 C5 120.632 1.50 -E94 C3 C4 H3 119.584 1.50 -E94 C5 C4 H3 119.784 1.50 -E94 C4 C5 C6 120.814 1.50 -E94 C4 C5 H4 119.613 1.50 -E94 C6 C5 H4 119.573 1.50 -E94 C1 C6 C5 118.557 1.50 -E94 C1 C6 H5 120.712 1.50 -E94 C5 C6 H5 120.731 1.50 -E94 C2 C1 CL 119.184 1.50 -E94 C2 C1 C6 121.404 1.50 -E94 CL C1 C6 119.413 1.50 -E94 N1 C9 S 121.855 3.00 -E94 N1 C9 C17 129.739 2.73 -E94 S C9 C17 108.405 3.00 -E94 C10 N1 C9 121.054 2.32 -E94 C10 N1 H6 119.249 1.91 -E94 C9 N1 H6 119.697 1.87 -E94 C11 C10 N1 111.870 1.57 -E94 C11 C10 H7 109.419 1.50 -E94 C11 C10 H8 109.419 1.50 -E94 N1 C10 H7 109.052 1.50 -E94 N1 C10 H8 109.052 1.50 -E94 H7 C10 H8 107.873 1.50 -E94 N2 C11 C10 112.171 1.50 -E94 N2 C11 H9 109.229 1.50 -E94 N2 C11 H10 109.229 1.50 -E94 C10 C11 H9 109.212 1.50 -E94 C10 C11 H10 109.212 1.50 -E94 H9 C11 H10 108.078 1.50 -E94 C12 N2 C16 109.788 1.50 -E94 C12 N2 C11 111.400 1.53 -E94 C16 N2 C11 111.400 1.53 -E94 C15 C16 N2 111.218 1.50 -E94 C15 C16 H20 109.566 1.50 -E94 C15 C16 H19 109.566 1.50 -E94 N2 C16 H20 109.353 1.50 -E94 N2 C16 H19 109.353 1.50 -E94 H20 C16 H19 108.159 1.50 -E94 C14 C15 C16 111.021 1.50 -E94 C14 C15 H18 109.453 1.50 -E94 C14 C15 H17 109.453 1.50 -E94 C16 C15 H18 109.380 1.50 -E94 C16 C15 H17 109.380 1.50 -E94 H18 C15 H17 108.022 1.50 -E94 C13 C14 C15 110.168 1.50 -E94 C13 C14 H15 109.613 1.50 -E94 C13 C14 H16 109.613 1.50 -E94 C15 C14 H15 109.613 1.50 -E94 C15 C14 H16 109.613 1.50 -E94 H15 C14 H16 108.036 1.50 -E94 C14 C13 C12 111.021 1.50 -E94 C14 C13 H14 109.453 1.50 -E94 C14 C13 H13 109.453 1.50 -E94 C12 C13 H14 109.380 1.50 -E94 C12 C13 H13 109.380 1.50 -E94 H14 C13 H13 108.022 1.50 -E94 C13 C12 N2 111.218 1.50 -E94 C13 C12 H12 109.566 1.50 -E94 C13 C12 H11 109.566 1.50 -E94 N2 C12 H12 109.353 1.50 -E94 N2 C12 H11 109.353 1.50 -E94 H12 C12 H11 108.159 1.50 -E94 C9 S C8 108.405 3.00 -E94 S C8 C19 120.841 3.00 -E94 S C8 C7 108.405 3.00 -E94 C19 C8 C7 130.753 3.00 -E94 N4 C19 C8 117.376 1.60 -E94 N4 C19 C22 121.638 1.50 -E94 C8 C19 C22 120.986 1.50 -E94 C19 C22 C21 118.481 1.50 -E94 C19 C22 H22 120.648 1.50 -E94 C21 C22 H22 120.871 1.50 -E94 N5 C21 C22 122.523 1.50 -E94 N5 C21 H21 118.574 1.50 -E94 C22 C21 H21 118.904 1.50 -E94 C20 N5 C21 115.266 1.50 -E94 N6 C20 N4 118.456 2.95 -E94 N6 C20 N5 117.517 2.94 -E94 N4 C20 N5 124.026 1.50 -E94 C20 N4 C19 118.066 1.50 -E94 C23 N6 C20 129.384 1.99 -E94 C23 N6 H23 115.734 1.50 -E94 C20 N6 H23 114.882 1.54 -E94 C28 C23 C24 119.376 1.50 -E94 C28 C23 N6 119.915 3.00 -E94 C24 C23 N6 120.709 2.70 -E94 C27 C28 C23 119.983 1.50 -E94 C27 C28 H28 120.133 1.50 -E94 C23 C28 H28 119.883 1.50 -E94 C26 C27 C28 121.253 1.50 -E94 C26 C27 H27 119.330 1.50 -E94 C28 C27 H27 119.417 1.50 -E94 C27 C26 C25 119.507 1.50 -E94 C27 C26 H26 120.344 1.50 -E94 C25 C26 H26 120.149 1.50 -E94 C26 C25 O 119.923 3.00 -E94 C26 C25 C24 120.153 1.50 -E94 O C25 C24 119.923 3.00 -E94 C25 O H25 120.000 3.00 -E94 C25 C24 C23 119.728 1.50 -E94 C25 C24 H24 120.156 1.50 -E94 C23 C24 H24 120.116 1.50 +E94 C17 C18 N3 180.000 3.00 +E94 C9 C17 C18 121.505 3.00 +E94 C9 C17 C7 113.340 1.50 +E94 C18 C17 C7 125.155 2.73 +E94 C8 C7 C17 107.661 3.00 +E94 C8 C7 C3 125.224 1.50 +E94 C17 C7 C3 127.116 3.00 +E94 C7 C3 C2 121.092 1.66 +E94 C7 C3 C4 121.092 1.66 +E94 C2 C3 C4 117.816 1.50 +E94 C3 C2 C1 120.092 1.50 +E94 C3 C2 H2 119.866 1.50 +E94 C1 C2 H2 120.042 1.50 +E94 C3 C4 C5 120.802 1.50 +E94 C3 C4 H3 119.492 1.50 +E94 C5 C4 H3 119.706 1.50 +E94 C4 C5 C6 121.003 1.50 +E94 C4 C5 H4 119.533 1.50 +E94 C6 C5 H4 119.464 1.50 +E94 C1 C6 C5 118.617 1.50 +E94 C1 C6 H5 120.661 1.50 +E94 C5 C6 H5 120.721 1.50 +E94 C2 C1 CL 119.028 1.50 +E94 C2 C1 C6 121.669 1.50 +E94 CL C1 C6 119.302 1.50 +E94 N1 C9 S 121.258 1.50 +E94 N1 C9 C17 127.857 1.54 +E94 S C9 C17 110.885 1.50 +E94 C10 N1 C9 121.421 3.00 +E94 C10 N1 H6 119.562 3.00 +E94 C9 N1 H6 119.017 1.50 +E94 C11 C10 N1 111.764 2.75 +E94 C11 C10 H7 109.331 1.50 +E94 C11 C10 H8 109.331 1.50 +E94 N1 C10 H7 109.063 1.50 +E94 N1 C10 H8 109.063 1.50 +E94 H7 C10 H8 108.003 1.50 +E94 N2 C11 C10 112.519 2.07 +E94 N2 C11 H9 109.181 1.50 +E94 N2 C11 H10 109.181 1.50 +E94 C10 C11 H9 109.108 1.50 +E94 C10 C11 H10 109.108 1.50 +E94 H9 C11 H10 107.858 2.42 +E94 C12 N2 C16 110.011 1.67 +E94 C12 N2 C11 111.530 1.62 +E94 C16 N2 C11 111.530 1.62 +E94 C15 C16 N2 111.067 1.50 +E94 C15 C16 H20 109.570 1.50 +E94 C15 C16 H19 109.570 1.50 +E94 N2 C16 H20 109.222 1.50 +E94 N2 C16 H19 109.222 1.50 +E94 H20 C16 H19 108.220 1.50 +E94 C14 C15 C16 111.106 1.50 +E94 C14 C15 H18 109.441 1.50 +E94 C14 C15 H17 109.441 1.50 +E94 C16 C15 H18 109.342 1.50 +E94 C16 C15 H17 109.342 1.50 +E94 H18 C15 H17 107.996 1.76 +E94 C13 C14 C15 110.188 1.50 +E94 C13 C14 H15 109.593 1.50 +E94 C13 C14 H16 109.593 1.50 +E94 C15 C14 H15 109.593 1.50 +E94 C15 C14 H16 109.593 1.50 +E94 H15 C14 H16 108.037 1.50 +E94 C14 C13 C12 111.106 1.50 +E94 C14 C13 H14 109.441 1.50 +E94 C14 C13 H13 109.441 1.50 +E94 C12 C13 H14 109.342 1.50 +E94 C12 C13 H13 109.342 1.50 +E94 H14 C13 H13 107.996 1.76 +E94 C13 C12 N2 111.067 1.50 +E94 C13 C12 H12 109.570 1.50 +E94 C13 C12 H11 109.570 1.50 +E94 N2 C12 H12 109.222 1.50 +E94 N2 C12 H11 109.222 1.50 +E94 H12 C12 H11 108.220 1.50 +E94 C9 S C8 97.006 1.50 +E94 S C8 C19 119.505 2.50 +E94 S C8 C7 111.109 1.50 +E94 C19 C8 C7 129.385 3.00 +E94 N4 C19 C8 117.558 2.98 +E94 N4 C19 C22 120.402 1.50 +E94 C8 C19 C22 122.039 3.00 +E94 C19 C22 C21 116.683 1.50 +E94 C19 C22 H22 121.732 1.50 +E94 C21 C22 H22 121.586 1.50 +E94 N5 C21 C22 124.193 1.50 +E94 N5 C21 H21 117.954 1.50 +E94 C22 C21 H21 117.853 1.50 +E94 C20 N5 C21 115.372 1.50 +E94 N6 C20 N4 118.502 1.50 +E94 N6 C20 N5 115.078 3.00 +E94 N4 C20 N5 126.420 1.50 +E94 C20 N4 C19 116.931 1.50 +E94 C23 N6 C20 129.169 3.00 +E94 C23 N6 H23 116.032 3.00 +E94 C20 N6 H23 114.799 3.00 +E94 C28 C23 C24 119.386 1.50 +E94 C28 C23 N6 118.421 3.00 +E94 C24 C23 N6 122.192 1.50 +E94 C27 C28 C23 119.905 1.50 +E94 C27 C28 H28 120.170 1.50 +E94 C23 C28 H28 119.925 1.50 +E94 C26 C27 C28 121.193 1.50 +E94 C26 C27 H27 119.360 1.50 +E94 C28 C27 H27 119.447 1.50 +E94 C27 C26 C25 119.430 1.50 +E94 C27 C26 H26 120.395 1.50 +E94 C25 C26 H26 120.175 1.50 +E94 C26 C25 O 120.461 3.00 +E94 C26 C25 C24 120.298 1.50 +E94 O C25 C24 119.240 3.00 +E94 C25 O H25 109.970 3.00 +E94 C25 C24 C23 119.787 1.50 +E94 C25 C24 H24 120.164 1.50 +E94 C23 C24 H24 120.049 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -296,45 +367,45 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -E94 sp2_sp2_9 S C9 N1 C10 0.000 5.0 2 -E94 const_sp2_sp2_6 N1 C9 S C8 180.000 5.0 2 -E94 sp2_sp3_2 C9 N1 C10 C11 120.000 10.0 6 -E94 sp3_sp3_55 N1 C10 C11 N2 180.000 10.0 3 -E94 sp3_sp3_50 C10 C11 N2 C12 -60.000 10.0 3 -E94 sp3_sp3_44 C15 C16 N2 C11 -60.000 10.0 3 -E94 sp3_sp3_2 C13 C12 N2 C11 180.000 10.0 3 -E94 sp3_sp3_34 C14 C15 C16 N2 60.000 10.0 3 -E94 sp3_sp3_25 C13 C14 C15 C16 -60.000 10.0 3 -E94 sp3_sp3_16 C12 C13 C14 C15 60.000 10.0 3 -E94 sp3_sp3_7 N2 C12 C13 C14 -60.000 10.0 3 -E94 other_tor_1 N3 C18 C17 C9 90.000 10.0 1 -E94 const_sp2_sp2_8 C19 C8 S C9 180.000 5.0 2 -E94 sp2_sp2_18 N4 C19 C8 S 180.000 5.0 2 -E94 const_69 N4 C19 C22 C21 0.000 10.0 2 -E94 const_14 C8 C19 N4 C20 180.000 10.0 2 -E94 const_21 N5 C21 C22 C19 0.000 10.0 2 -E94 const_19 C22 C21 N5 C20 0.000 10.0 2 -E94 const_18 N6 C20 N5 C21 180.000 10.0 2 -E94 const_16 N6 C20 N4 C19 180.000 10.0 2 -E94 sp2_sp2_11 N4 C20 N6 C23 180.000 5.0 2 -E94 sp2_sp2_3 C28 C23 N6 C20 180.000 5.0 2 -E94 const_sp2_sp2_4 C18 C17 C9 N1 0.000 5.0 2 -E94 const_75 C18 C17 C7 C8 180.000 10.0 2 -E94 const_47 N6 C23 C28 C27 180.000 10.0 2 -E94 const_67 N6 C23 C24 C25 180.000 10.0 2 -E94 const_49 C26 C27 C28 C23 0.000 10.0 2 -E94 const_53 C25 C26 C27 C28 0.000 10.0 2 -E94 const_59 O C25 C26 C27 180.000 10.0 2 -E94 sp2_sp2_1 C26 C25 O H25 180.000 5.0 2 -E94 const_62 C23 C24 C25 O 180.000 10.0 2 -E94 const_sp2_sp2_9 C17 C7 C8 S 0.000 5.0 2 -E94 sp2_sp2_19 C2 C3 C7 C8 180.000 5.0 2 -E94 const_26 C1 C2 C3 C7 180.000 10.0 2 -E94 const_79 C7 C3 C4 C5 180.000 10.0 2 -E94 const_31 CL C1 C2 C3 180.000 10.0 2 -E94 const_41 C3 C4 C5 C6 0.000 10.0 2 -E94 const_37 C4 C5 C6 C1 0.000 10.0 2 -E94 const_35 CL C1 C6 C5 180.000 10.0 2 +E94 sp2_sp2_1 S C9 N1 C10 0.000 5.0 2 +E94 const_0 N1 C9 S C8 180.000 0.0 1 +E94 sp2_sp3_1 C9 N1 C10 C11 120.000 20.0 6 +E94 sp3_sp3_1 N1 C10 C11 N2 180.000 10.0 3 +E94 sp3_sp3_2 C10 C11 N2 C12 -60.000 10.0 3 +E94 sp3_sp3_3 C15 C16 N2 C11 -60.000 10.0 3 +E94 sp3_sp3_4 C13 C12 N2 C11 180.000 10.0 3 +E94 sp3_sp3_5 C14 C15 C16 N2 60.000 10.0 3 +E94 sp3_sp3_6 C13 C14 C15 C16 -60.000 10.0 3 +E94 sp3_sp3_7 C12 C13 C14 C15 60.000 10.0 3 +E94 sp3_sp3_8 N2 C12 C13 C14 -60.000 10.0 3 +E94 const_1 C19 C8 S C9 180.000 0.0 1 +E94 sp2_sp2_2 N4 C19 C8 S 180.000 5.0 2 +E94 const_2 N4 C19 C22 C21 0.000 0.0 1 +E94 const_3 C8 C19 N4 C20 180.000 0.0 1 +E94 const_4 N5 C21 C22 C19 0.000 0.0 1 +E94 const_5 C22 C21 N5 C20 0.000 0.0 1 +E94 const_6 N6 C20 N5 C21 180.000 0.0 1 +E94 const_7 N6 C20 N4 C19 180.000 0.0 1 +E94 sp2_sp2_3 N4 C20 N6 C23 180.000 5.0 2 +E94 sp2_sp2_4 C28 C23 N6 C20 180.000 5.0 2 +E94 const_8 C18 C17 C9 N1 0.000 0.0 1 +E94 const_9 C18 C17 C7 C8 180.000 0.0 1 +E94 const_10 N6 C23 C28 C27 180.000 0.0 1 +E94 const_11 N6 C23 C24 C25 180.000 0.0 1 +E94 const_12 C26 C27 C28 C23 0.000 0.0 1 +E94 const_13 C25 C26 C27 C28 0.000 0.0 1 +E94 const_14 O C25 C26 C27 180.000 0.0 1 +E94 sp2_sp2_5 C26 C25 O H25 180.000 5.0 2 +E94 const_15 C23 C24 C25 O 180.000 0.0 1 +E94 const_16 C17 C7 C8 S 0.000 0.0 1 +E94 sp2_sp2_6 C2 C3 C7 C8 180.000 5.0 2 +E94 const_17 C1 C2 C3 C7 180.000 0.0 1 +E94 const_18 C7 C3 C4 C5 180.000 0.0 1 +E94 const_19 CL C1 C2 C3 180.000 0.0 1 +E94 const_20 C3 C4 C5 C6 0.000 0.0 1 +E94 const_21 C4 C5 C6 C1 0.000 0.0 1 +E94 const_22 CL C1 C6 C5 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -343,82 +414,120 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -E94 chir_1 N2 C11 C12 C16 both +E94 chir_1 N2 C11 C12 C16 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -E94 plan-1 C17 0.020 -E94 plan-1 C18 0.020 -E94 plan-1 C19 0.020 -E94 plan-1 C3 0.020 -E94 plan-1 C7 0.020 -E94 plan-1 C8 0.020 -E94 plan-1 C9 0.020 -E94 plan-1 N1 0.020 -E94 plan-1 S 0.020 -E94 plan-2 C19 0.020 -E94 plan-2 C20 0.020 -E94 plan-2 C21 0.020 -E94 plan-2 C22 0.020 -E94 plan-2 C8 0.020 -E94 plan-2 H21 0.020 -E94 plan-2 H22 0.020 -E94 plan-2 N4 0.020 -E94 plan-2 N5 0.020 -E94 plan-2 N6 0.020 -E94 plan-3 C23 0.020 -E94 plan-3 C24 0.020 -E94 plan-3 C25 0.020 -E94 plan-3 C26 0.020 -E94 plan-3 C27 0.020 -E94 plan-3 C28 0.020 -E94 plan-3 H24 0.020 -E94 plan-3 H26 0.020 -E94 plan-3 H27 0.020 -E94 plan-3 H28 0.020 -E94 plan-3 N6 0.020 -E94 plan-3 O 0.020 -E94 plan-4 C1 0.020 -E94 plan-4 C2 0.020 -E94 plan-4 C3 0.020 -E94 plan-4 C4 0.020 -E94 plan-4 C5 0.020 -E94 plan-4 C6 0.020 -E94 plan-4 C7 0.020 -E94 plan-4 CL 0.020 -E94 plan-4 H2 0.020 -E94 plan-4 H3 0.020 -E94 plan-4 H4 0.020 -E94 plan-4 H5 0.020 -E94 plan-5 C10 0.020 -E94 plan-5 C9 0.020 -E94 plan-5 H6 0.020 -E94 plan-5 N1 0.020 -E94 plan-6 C20 0.020 -E94 plan-6 C23 0.020 -E94 plan-6 H23 0.020 -E94 plan-6 N6 0.020 +E94 plan-1 C17 0.020 +E94 plan-1 C18 0.020 +E94 plan-1 C19 0.020 +E94 plan-1 C3 0.020 +E94 plan-1 C7 0.020 +E94 plan-1 C8 0.020 +E94 plan-1 C9 0.020 +E94 plan-1 N1 0.020 +E94 plan-1 S 0.020 +E94 plan-2 C19 0.020 +E94 plan-2 C20 0.020 +E94 plan-2 C21 0.020 +E94 plan-2 C22 0.020 +E94 plan-2 C8 0.020 +E94 plan-2 H21 0.020 +E94 plan-2 H22 0.020 +E94 plan-2 N4 0.020 +E94 plan-2 N5 0.020 +E94 plan-2 N6 0.020 +E94 plan-3 C23 0.020 +E94 plan-3 C24 0.020 +E94 plan-3 C25 0.020 +E94 plan-3 C26 0.020 +E94 plan-3 C27 0.020 +E94 plan-3 C28 0.020 +E94 plan-3 H24 0.020 +E94 plan-3 H26 0.020 +E94 plan-3 H27 0.020 +E94 plan-3 H28 0.020 +E94 plan-3 N6 0.020 +E94 plan-3 O 0.020 +E94 plan-4 C1 0.020 +E94 plan-4 C2 0.020 +E94 plan-4 C3 0.020 +E94 plan-4 C4 0.020 +E94 plan-4 C5 0.020 +E94 plan-4 C6 0.020 +E94 plan-4 C7 0.020 +E94 plan-4 CL 0.020 +E94 plan-4 H2 0.020 +E94 plan-4 H3 0.020 +E94 plan-4 H4 0.020 +E94 plan-4 H5 0.020 +E94 plan-5 C10 0.020 +E94 plan-5 C9 0.020 +E94 plan-5 H6 0.020 +E94 plan-5 N1 0.020 +E94 plan-6 C20 0.020 +E94 plan-6 C23 0.020 +E94 plan-6 H23 0.020 +E94 plan-6 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +E94 ring-1 C17 YES +E94 ring-1 C7 YES +E94 ring-1 C9 YES +E94 ring-1 S YES +E94 ring-1 C8 YES +E94 ring-2 N2 NO +E94 ring-2 C16 NO +E94 ring-2 C15 NO +E94 ring-2 C14 NO +E94 ring-2 C13 NO +E94 ring-2 C12 NO +E94 ring-3 C19 YES +E94 ring-3 C22 YES +E94 ring-3 C21 YES +E94 ring-3 N5 YES +E94 ring-3 C20 YES +E94 ring-3 N4 YES +E94 ring-4 C23 YES +E94 ring-4 C28 YES +E94 ring-4 C27 YES +E94 ring-4 C26 YES +E94 ring-4 C25 YES +E94 ring-4 C24 YES +E94 ring-5 C3 YES +E94 ring-5 C2 YES +E94 ring-5 C4 YES +E94 ring-5 C5 YES +E94 ring-5 C6 YES +E94 ring-5 C1 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -E94 SMILES ACDLabs 12.01 Clc5cccc(c2c(sc(NCCN1CCCCC1)c2C#N)c3nc(ncc3)Nc4cccc(O)c4)c5 -E94 InChI InChI 1.03 InChI=1S/C28H27ClN6OS/c29-20-7-4-6-19(16-20)25-23(18-30)27(31-12-15-35-13-2-1-3-14-35)37-26(25)24-10-11-32-28(34-24)33-21-8-5-9-22(36)17-21/h4-11,16-17,31,36H,1-3,12-15H2,(H,32,33,34) -E94 InChIKey InChI 1.03 PNULACZBCYZZLG-UHFFFAOYSA-N -E94 SMILES_CANONICAL CACTVS 3.370 Oc1cccc(Nc2nccc(n2)c3sc(NCCN4CCCCC4)c(C#N)c3c5cccc(Cl)c5)c1 -E94 SMILES CACTVS 3.370 Oc1cccc(Nc2nccc(n2)c3sc(NCCN4CCCCC4)c(C#N)c3c5cccc(Cl)c5)c1 -E94 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(cc(c1)Cl)c2c(c(sc2c3ccnc(n3)Nc4cccc(c4)O)NCCN5CCCCC5)C#N -E94 SMILES "OpenEye OEToolkits" 1.7.6 c1cc(cc(c1)Cl)c2c(c(sc2c3ccnc(n3)Nc4cccc(c4)O)NCCN5CCCCC5)C#N +E94 SMILES ACDLabs 12.01 "Clc5cccc(c2c(sc(NCCN1CCCCC1)c2C#N)c3nc(ncc3)Nc4cccc(O)c4)c5" +E94 InChI InChI 1.03 "InChI=1S/C28H27ClN6OS/c29-20-7-4-6-19(16-20)25-23(18-30)27(31-12-15-35-13-2-1-3-14-35)37-26(25)24-10-11-32-28(34-24)33-21-8-5-9-22(36)17-21/h4-11,16-17,31,36H,1-3,12-15H2,(H,32,33,34)" +E94 InChIKey InChI 1.03 PNULACZBCYZZLG-UHFFFAOYSA-N +E94 SMILES_CANONICAL CACTVS 3.370 "Oc1cccc(Nc2nccc(n2)c3sc(NCCN4CCCCC4)c(C#N)c3c5cccc(Cl)c5)c1" +E94 SMILES CACTVS 3.370 "Oc1cccc(Nc2nccc(n2)c3sc(NCCN4CCCCC4)c(C#N)c3c5cccc(Cl)c5)c1" +E94 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)Cl)c2c(c(sc2c3ccnc(n3)Nc4cccc(c4)O)NCCN5CCCCC5)C#N" +E94 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)Cl)c2c(c(sc2c3ccnc(n3)Nc4cccc(c4)O)NCCN5CCCCC5)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -E94 acedrg 243 "dictionary generator" -E94 acedrg_database 11 "data source" -E94 rdkit 2017.03.2 "Chemoinformatics tool" -E94 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +E94 acedrg 326 "dictionary generator" +E94 acedrg_database 12 "data source" +E94 rdkit 2023.03.3 "Chemoinformatics tool" +E94 servalcat 0.4.120 'optimization tool' diff --git a/e/E9Q.cif b/e/E9Q.cif index 5f05026ed..9baf0ef82 100644 --- a/e/E9Q.cif +++ b/e/E9Q.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,78 +7,109 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -E9Q E9Q 5-azanyl-3-pyrrolidin-1-yl-1~{H}-pyrazole-4-carbonitrile NON-POLYMER 24 13 . -# +E9Q E9Q "5-azanyl-3-pyrrolidin-1-yl-1~{H}-pyrazole-4-carbonitrile" NON-POLYMER 24 13 . + data_comp_E9Q -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -E9Q C4 C CH2 0 129.810 26.243 27.013 -E9Q C5 C CR5 0 132.366 25.329 24.272 -E9Q C6 C CSP 0 132.895 26.412 23.530 -E9Q N1 N NRD5 0 131.205 24.091 25.697 -E9Q C7 C CR5 0 132.751 23.994 24.110 -E9Q N2 N NR5 0 130.670 26.403 25.840 -E9Q N3 N NSP 0 133.297 27.289 22.906 -E9Q N4 N NH2 0 133.659 23.441 23.266 -E9Q N N NR5 0 132.032 23.279 24.985 -E9Q C C CR5 0 131.399 25.336 25.274 -E9Q C3 C CH2 0 129.469 27.667 27.396 -E9Q C2 C CH2 0 129.554 28.438 26.111 -E9Q C1 C CH2 0 130.675 27.778 25.338 -E9Q H2 H H 0 129.002 25.735 26.790 -E9Q H1 H H 0 130.285 25.786 27.738 -E9Q H4 H H 0 133.829 22.585 23.310 -E9Q H5 H H 0 134.071 23.942 22.680 -E9Q H H H 0 132.058 22.407 25.112 -E9Q H7 H H 0 130.109 28.013 28.051 -E9Q H6 H H 0 128.568 27.719 27.774 -E9Q H8 H H 0 129.758 29.379 26.283 -E9Q H9 H H 0 128.711 28.382 25.616 -E9Q H10 H H 0 130.501 27.801 24.374 -E9Q H11 H H 0 131.533 28.215 25.518 +E9Q C4 C1 C CH2 0 -1.293 1.202 0.039 +E9Q C5 C2 C CR5 0 1.729 0.301 0.296 +E9Q C6 C3 C CSP 0 1.843 1.680 0.630 +E9Q N1 N1 N N20 0 0.986 -1.722 -0.259 +E9Q C7 C4 C CR5 0 2.825 -0.565 0.237 +E9Q N2 N2 N NH0 0 -0.729 -0.142 -0.111 +E9Q N3 N3 N NSP 0 1.935 2.787 0.896 +E9Q N4 N4 N NH2 0 4.139 -0.351 0.450 +E9Q N N5 N NH1 0 2.326 -1.772 -0.102 +E9Q C C5 C CR5 0 0.578 -0.461 -0.016 +E9Q C3 C6 C CH2 0 -2.715 1.050 -0.473 +E9Q C2 C7 C CH2 0 -3.064 -0.374 -0.166 +E9Q C1 C8 C CH2 0 -1.769 -1.133 -0.402 +E9Q H2 H2 H H 0 -0.797 1.852 -0.493 +E9Q H1 H1 H H 0 -1.284 1.483 0.974 +E9Q H4 H4 H H 0 4.704 -1.013 0.371 +E9Q H5 H5 H H 0 4.419 0.448 0.666 +E9Q H H H H 0 2.795 -2.510 -0.213 +E9Q H7 H7 H H 0 -3.322 1.664 -0.010 +E9Q H6 H6 H H 0 -2.764 1.223 -1.437 +E9Q H8 H8 H H 0 -3.365 -0.468 0.763 +E9Q H9 H9 H H 0 -3.772 -0.694 -0.762 +E9Q H10 H10 H H 0 -1.702 -1.901 0.198 +E9Q H11 H11 H H 0 -1.709 -1.445 -1.325 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +E9Q C4 C[5](N[5]C[5a]C[5])(C[5]C[5]HH)(H)2{1|C<3>,1|N<2>,4|H<1>} +E9Q C5 C[5a](C[5a]N[5a]N[5])(C[5a]N[5a]N)(CN){1|H<1>,2|C<4>} +E9Q C6 C(C[5a]C[5a]2)(N) +E9Q N1 N[5a](C[5a]C[5a]N[5])(N[5a]C[5a]H){1|C<2>,1|N<3>,2|C<4>} +E9Q C7 C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NHH){1|N<3>} +E9Q N2 N[5](C[5a]C[5a]N[5a])(C[5]C[5]HH)2{1|C<2>,1|C<3>,1|N<3>,4|H<1>} +E9Q N3 N(CC[5a]) +E9Q N4 N(C[5a]C[5a]N[5a])(H)2 +E9Q N N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H){1|C<2>,1|N<3>} +E9Q C C[5a](C[5a]C[5a]C)(N[5a]N[5a])(N[5]C[5]2){1|N<3>,2|C<4>,5|H<1>} +E9Q C3 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,2|H<1>} +E9Q C2 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,2|H<1>} +E9Q C1 C[5](N[5]C[5a]C[5])(C[5]C[5]HH)(H)2{1|C<3>,1|N<2>,4|H<1>} +E9Q H2 H(C[5]C[5]N[5]H) +E9Q H1 H(C[5]C[5]N[5]H) +E9Q H4 H(NC[5a]H) +E9Q H5 H(NC[5a]H) +E9Q H H(N[5a]C[5a]N[5a]) +E9Q H7 H(C[5]C[5]2H) +E9Q H6 H(C[5]C[5]2H) +E9Q H8 H(C[5]C[5]2H) +E9Q H9 H(C[5]C[5]2H) +E9Q H10 H(C[5]C[5]N[5]H) +E9Q H11 H(C[5]C[5]N[5]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -E9Q C7 N4 SINGLE n 1.357 0.0178 1.357 0.0178 -E9Q C6 N3 TRIPLE n 1.149 0.0200 1.149 0.0200 -E9Q C5 C6 SINGLE n 1.415 0.0100 1.415 0.0100 -E9Q C5 C7 DOUBLE y 1.408 0.0200 1.408 0.0200 -E9Q C7 N SINGLE y 1.342 0.0116 1.342 0.0116 -E9Q C5 C SINGLE y 1.383 0.0186 1.383 0.0186 -E9Q N1 N SINGLE y 1.358 0.0125 1.358 0.0125 -E9Q N1 C DOUBLE y 1.325 0.0100 1.325 0.0100 -E9Q N2 C SINGLE n 1.403 0.0143 1.403 0.0143 -E9Q N2 C1 SINGLE n 1.463 0.0100 1.463 0.0100 -E9Q C2 C1 SINGLE n 1.513 0.0154 1.513 0.0154 -E9Q C4 N2 SINGLE n 1.463 0.0100 1.463 0.0100 -E9Q C3 C2 SINGLE n 1.500 0.0200 1.500 0.0200 -E9Q C4 C3 SINGLE n 1.513 0.0154 1.513 0.0154 -E9Q C4 H2 SINGLE n 1.089 0.0100 0.980 0.0135 -E9Q C4 H1 SINGLE n 1.089 0.0100 0.980 0.0135 -E9Q N4 H4 SINGLE n 1.016 0.0100 0.874 0.0200 -E9Q N4 H5 SINGLE n 1.016 0.0100 0.874 0.0200 -E9Q N H SINGLE n 1.016 0.0100 0.881 0.0200 -E9Q C3 H7 SINGLE n 1.089 0.0100 0.979 0.0132 -E9Q C3 H6 SINGLE n 1.089 0.0100 0.979 0.0132 -E9Q C2 H8 SINGLE n 1.089 0.0100 0.979 0.0132 -E9Q C2 H9 SINGLE n 1.089 0.0100 0.979 0.0132 -E9Q C1 H10 SINGLE n 1.089 0.0100 0.980 0.0135 -E9Q C1 H11 SINGLE n 1.089 0.0100 0.980 0.0135 +E9Q C7 N4 SINGLE n 1.346 0.0200 1.346 0.0200 +E9Q C6 N3 TRIPLE n 1.142 0.0107 1.142 0.0107 +E9Q C5 C6 SINGLE n 1.422 0.0102 1.422 0.0102 +E9Q C5 C7 DOUBLE y 1.408 0.0200 1.408 0.0200 +E9Q C7 N SINGLE y 1.352 0.0100 1.352 0.0100 +E9Q C5 C SINGLE y 1.390 0.0200 1.390 0.0200 +E9Q N1 N SINGLE y 1.347 0.0200 1.347 0.0200 +E9Q N1 C DOUBLE y 1.334 0.0150 1.334 0.0150 +E9Q N2 C SINGLE n 1.338 0.0100 1.338 0.0100 +E9Q N2 C1 SINGLE n 1.462 0.0100 1.462 0.0100 +E9Q C2 C1 SINGLE n 1.519 0.0100 1.519 0.0100 +E9Q C4 N2 SINGLE n 1.462 0.0100 1.462 0.0100 +E9Q C3 C2 SINGLE n 1.498 0.0200 1.498 0.0200 +E9Q C4 C3 SINGLE n 1.519 0.0100 1.519 0.0100 +E9Q C4 H2 SINGLE n 1.092 0.0100 0.976 0.0100 +E9Q C4 H1 SINGLE n 1.092 0.0100 0.976 0.0100 +E9Q N4 H4 SINGLE n 1.013 0.0120 0.874 0.0200 +E9Q N4 H5 SINGLE n 1.013 0.0120 0.874 0.0200 +E9Q N H SINGLE n 1.013 0.0120 0.881 0.0200 +E9Q C3 H7 SINGLE n 1.092 0.0100 0.980 0.0127 +E9Q C3 H6 SINGLE n 1.092 0.0100 0.980 0.0127 +E9Q C2 H8 SINGLE n 1.092 0.0100 0.980 0.0127 +E9Q C2 H9 SINGLE n 1.092 0.0100 0.980 0.0127 +E9Q C1 H10 SINGLE n 1.092 0.0100 0.976 0.0100 +E9Q C1 H11 SINGLE n 1.092 0.0100 0.976 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -87,50 +117,51 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -E9Q N2 C4 C3 103.376 1.50 -E9Q N2 C4 H2 111.059 1.50 -E9Q N2 C4 H1 111.059 1.50 -E9Q C3 C4 H2 111.145 1.50 -E9Q C3 C4 H1 111.145 1.50 -E9Q H2 C4 H1 109.083 1.50 -E9Q C6 C5 C7 125.464 2.00 -E9Q C6 C5 C 126.940 3.00 -E9Q C7 C5 C 107.596 2.27 -E9Q N3 C6 C5 178.257 1.50 -E9Q N N1 C 105.900 1.50 -E9Q N4 C7 C5 129.437 1.60 -E9Q N4 C7 N 122.894 1.50 -E9Q C5 C7 N 107.669 2.30 -E9Q C N2 C1 123.363 2.85 -E9Q C N2 C4 123.363 2.85 -E9Q C1 N2 C4 113.274 1.50 -E9Q C7 N4 H4 119.832 1.50 -E9Q C7 N4 H5 119.832 1.50 -E9Q H4 N4 H5 120.336 1.50 -E9Q C7 N N1 110.173 1.50 -E9Q C7 N H 127.431 3.00 -E9Q N1 N H 122.396 3.00 -E9Q C5 C N1 108.662 1.50 -E9Q C5 C N2 128.853 3.00 -E9Q N1 C N2 122.485 2.62 -E9Q C2 C3 C4 104.494 1.99 -E9Q C2 C3 H7 110.800 1.50 -E9Q C2 C3 H6 110.800 1.50 -E9Q C4 C3 H7 110.805 1.50 -E9Q C4 C3 H6 110.805 1.50 -E9Q H7 C3 H6 108.899 1.50 -E9Q C1 C2 C3 104.494 1.99 -E9Q C1 C2 H8 110.805 1.50 -E9Q C1 C2 H9 110.805 1.50 -E9Q C3 C2 H8 110.800 1.50 -E9Q C3 C2 H9 110.800 1.50 -E9Q H8 C2 H9 108.899 1.50 -E9Q N2 C1 C2 103.376 1.50 -E9Q N2 C1 H10 111.059 1.50 -E9Q N2 C1 H11 111.059 1.50 -E9Q C2 C1 H10 111.145 1.50 -E9Q C2 C1 H11 111.145 1.50 -E9Q H10 C1 H11 109.083 1.50 +E9Q N2 C4 C3 102.935 1.50 +E9Q N2 C4 H2 111.178 1.50 +E9Q N2 C4 H1 111.178 1.50 +E9Q C3 C4 H2 111.200 1.50 +E9Q C3 C4 H1 111.200 1.50 +E9Q H2 C4 H1 109.137 1.50 +E9Q C6 C5 C7 126.588 3.00 +E9Q C6 C5 C 125.060 3.00 +E9Q C7 C5 C 108.352 3.00 +E9Q N3 C6 C5 180.000 3.00 +E9Q N N1 C 105.725 1.50 +E9Q N4 C7 C5 130.945 1.50 +E9Q N4 C7 N 122.765 1.50 +E9Q C5 C7 N 106.290 1.50 +E9Q C N2 C1 123.444 3.00 +E9Q C N2 C4 123.444 3.00 +E9Q C1 N2 C4 113.112 1.50 +E9Q C7 N4 H4 119.669 1.50 +E9Q C7 N4 H5 119.669 1.50 +E9Q H4 N4 H5 120.661 3.00 +E9Q C7 N N1 110.706 1.50 +E9Q C7 N H 125.869 1.50 +E9Q N1 N H 123.426 3.00 +E9Q C5 C N1 108.928 3.00 +E9Q C5 C N2 128.389 3.00 +E9Q N1 C N2 122.683 3.00 +E9Q C2 C3 C4 103.717 1.50 +E9Q C2 C3 H7 110.771 1.50 +E9Q C2 C3 H6 110.771 1.50 +E9Q C4 C3 H7 111.017 1.50 +E9Q C4 C3 H6 111.017 1.50 +E9Q H7 C3 H6 108.871 1.50 +E9Q C1 C2 C3 103.717 1.50 +E9Q C1 C2 H8 111.017 1.50 +E9Q C1 C2 H9 111.017 1.50 +E9Q C3 C2 H8 110.771 1.50 +E9Q C3 C2 H9 110.771 1.50 +E9Q H8 C2 H9 108.871 1.50 +E9Q N2 C1 C2 102.935 1.50 +E9Q N2 C1 H10 111.178 1.50 +E9Q N2 C1 H11 111.178 1.50 +E9Q C2 C1 H10 111.200 1.50 +E9Q C2 C1 H11 111.200 1.50 +E9Q H10 C1 H11 109.137 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -141,59 +172,77 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -E9Q sp3_sp3_19 C2 C3 C4 N2 180.000 10.0 3 -E9Q sp2_sp3_4 C N2 C4 C3 180.000 10.0 6 -E9Q sp3_sp3_10 C1 C2 C3 C4 -60.000 10.0 3 -E9Q sp3_sp3_1 N2 C1 C2 C3 60.000 10.0 3 -E9Q other_tor_1 N3 C6 C5 C7 90.000 10.0 1 -E9Q const_sp2_sp2_4 C6 C5 C7 N4 0.000 5.0 2 -E9Q const_14 N1 C C5 C6 180.000 10.0 2 -E9Q const_sp2_sp2_9 C7 N N1 C 0.000 5.0 2 -E9Q const_11 C5 C N1 N 0.000 10.0 2 -E9Q sp2_sp2_1 C5 C7 N4 H4 180.000 5.0 2 -E9Q const_sp2_sp2_7 N4 C7 N N1 180.000 5.0 2 -E9Q sp2_sp3_10 C N2 C1 C2 180.000 10.0 6 -E9Q sp2_sp2_5 C5 C N2 C1 180.000 5.0 2 +E9Q sp3_sp3_1 C2 C3 C4 N2 180.000 10.0 3 +E9Q sp2_sp3_1 C N2 C4 C3 180.000 20.0 6 +E9Q sp3_sp3_2 C1 C2 C3 C4 -60.000 10.0 3 +E9Q sp3_sp3_3 N2 C1 C2 C3 60.000 10.0 3 +E9Q const_0 C6 C5 C7 N4 0.000 0.0 1 +E9Q const_1 N1 C C5 C6 180.000 0.0 1 +E9Q const_2 C7 N N1 C 0.000 0.0 1 +E9Q const_3 C5 C N1 N 0.000 0.0 1 +E9Q sp2_sp2_1 C5 C7 N4 H4 180.000 5.0 2 +E9Q const_4 N4 C7 N N1 180.000 0.0 1 +E9Q sp2_sp3_2 C N2 C1 C2 180.000 20.0 6 +E9Q sp2_sp2_2 C5 C N2 C1 180.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -E9Q plan-1 C 0.020 -E9Q plan-1 C5 0.020 -E9Q plan-1 C6 0.020 -E9Q plan-1 C7 0.020 -E9Q plan-1 H 0.020 -E9Q plan-1 N 0.020 -E9Q plan-1 N1 0.020 -E9Q plan-1 N2 0.020 -E9Q plan-1 N4 0.020 -E9Q plan-2 C 0.020 -E9Q plan-2 C1 0.020 -E9Q plan-2 C4 0.020 -E9Q plan-2 N2 0.020 -E9Q plan-3 C7 0.020 -E9Q plan-3 H4 0.020 -E9Q plan-3 H5 0.020 -E9Q plan-3 N4 0.020 +E9Q plan-1 C 0.020 +E9Q plan-1 C5 0.020 +E9Q plan-1 C6 0.020 +E9Q plan-1 C7 0.020 +E9Q plan-1 H 0.020 +E9Q plan-1 N 0.020 +E9Q plan-1 N1 0.020 +E9Q plan-1 N2 0.020 +E9Q plan-1 N4 0.020 +E9Q plan-2 C 0.020 +E9Q plan-2 C1 0.020 +E9Q plan-2 C4 0.020 +E9Q plan-2 N2 0.020 +E9Q plan-3 C7 0.020 +E9Q plan-3 H4 0.020 +E9Q plan-3 H5 0.020 +E9Q plan-3 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +E9Q ring-1 C4 NO +E9Q ring-1 N2 NO +E9Q ring-1 C3 NO +E9Q ring-1 C2 NO +E9Q ring-1 C1 NO +E9Q ring-2 C5 YES +E9Q ring-2 N1 YES +E9Q ring-2 C7 YES +E9Q ring-2 N YES +E9Q ring-2 C YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -E9Q InChI InChI 1.03 InChI=1S/C8H11N5/c9-5-6-7(10)11-12-8(6)13-3-1-2-4-13/h1-4H2,(H3,10,11,12) -E9Q InChIKey InChI 1.03 RQDSNKYYHIZWJX-UHFFFAOYSA-N -E9Q SMILES_CANONICAL CACTVS 3.385 Nc1[nH]nc(N2CCCC2)c1C#N -E9Q SMILES CACTVS 3.385 Nc1[nH]nc(N2CCCC2)c1C#N -E9Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C1CCN(C1)c2c(c([nH]n2)N)C#N -E9Q SMILES "OpenEye OEToolkits" 2.0.6 C1CCN(C1)c2c(c([nH]n2)N)C#N +E9Q InChI InChI 1.03 "InChI=1S/C8H11N5/c9-5-6-7(10)11-12-8(6)13-3-1-2-4-13/h1-4H2,(H3,10,11,12)" +E9Q InChIKey InChI 1.03 RQDSNKYYHIZWJX-UHFFFAOYSA-N +E9Q SMILES_CANONICAL CACTVS 3.385 "Nc1[nH]nc(N2CCCC2)c1C#N" +E9Q SMILES CACTVS 3.385 "Nc1[nH]nc(N2CCCC2)c1C#N" +E9Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CCN(C1)c2c(c([nH]n2)N)C#N" +E9Q SMILES "OpenEye OEToolkits" 2.0.6 "C1CCN(C1)c2c(c([nH]n2)N)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -E9Q acedrg 243 "dictionary generator" -E9Q acedrg_database 11 "data source" -E9Q rdkit 2017.03.2 "Chemoinformatics tool" -E9Q refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +E9Q acedrg 326 "dictionary generator" +E9Q acedrg_database 12 "data source" +E9Q rdkit 2023.03.3 "Chemoinformatics tool" +E9Q servalcat 0.4.120 'optimization tool' diff --git a/e/E9W.cif b/e/E9W.cif index afdecc359..df3fc2532 100644 --- a/e/E9W.cif +++ b/e/E9W.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,125 +7,179 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -E9W E9W azanylidene-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[2-oxidanylidene-2-(prop-2-ynylamino)ethyl]sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino]azanium NON-POLYMER 47 29 . -# +E9W E9W "azanylidene-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[2-oxidanylidene-2-(prop-2-ynylamino)ethyl]sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino]azanium" NON-POLYMER 47 29 . + data_comp_E9W -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -E9W C2 C CR16 0 -17.978 15.578 38.621 -E9W C4 C CR56 0 -15.962 15.100 39.397 -E9W C5 C CR56 0 -15.870 13.967 38.605 -E9W C6 C CR6 0 -16.969 13.672 37.768 -E9W N9 N NT 0 -14.793 15.190 40.110 -E9W C8 C CR5 0 -14.024 14.087 39.732 -E9W CAA C CSP 0 -17.834 11.274 41.440 -E9W CAB C CSP 0 -16.736 10.845 41.444 -E9W CAC C CH2 0 -15.354 10.355 41.468 -E9W CAE C C 0 -13.074 11.286 41.476 -E9W CAG C CH2 0 -12.214 12.504 41.676 -E9W CAK C CH1 0 -14.496 16.260 41.088 -E9W CAM C CH1 0 -12.722 16.967 42.381 -E9W CAN C CH2 0 -11.242 16.761 42.553 -E9W CAR C CH1 0 -13.589 16.142 43.328 -E9W CAT C CH1 0 -14.874 15.886 42.525 -E9W N1 N NRD6 0 -18.031 14.517 37.801 -E9W N3 N NRD6 0 -17.002 15.953 39.449 -E9W N6 N NH2 0 -17.017 12.619 36.956 -E9W N7 N NRD5 0 -14.651 13.331 38.815 -E9W NAD N NH1 0 -14.394 11.440 41.651 -E9W NAO N N 0 -10.491 17.654 41.653 -E9W NAP N NSP 1 -9.250 17.332 41.470 -E9W NAQ N NH1 0 -7.992 17.033 41.390 -E9W OAF O O 0 -12.548 10.220 41.161 -E9W OAL O O2 0 -13.115 16.548 41.073 -E9W OAS O OH1 0 -13.822 16.868 44.530 -E9W OAU O OH1 0 -15.976 16.654 42.966 -E9W SAH S S2 0 -12.432 13.699 40.336 -E9W H1 H H 0 -18.739 16.138 38.611 -E9W H2 H H 0 -18.719 11.606 41.276 -E9W H3 H H 0 -15.158 9.889 40.618 -E9W H4 H H 0 -15.250 9.703 42.204 -E9W H5 H H 0 -11.276 12.239 41.716 -E9W H6 H H 0 -12.446 12.931 42.522 -E9W H7 H H 0 -14.997 17.077 40.830 -E9W H8 H H 0 -12.941 17.926 42.493 -E9W H9 H H 0 -11.011 15.830 42.349 -E9W H10 H H 0 -10.986 16.949 43.480 -E9W H11 H H 0 -13.142 15.281 43.536 -E9W H12 H H 0 -15.114 14.921 42.572 -E9W H13 H H 0 -17.755 12.150 36.895 -E9W H14 H H 0 -16.309 12.399 36.487 -E9W H15 H H 0 -14.697 12.226 41.893 -E9W H16 H H 0 -7.725 16.197 41.546 -E9W H17 H H 0 -14.372 16.434 45.010 -E9W H18 H H 0 -15.742 17.467 43.045 +E9W C2 C1 C CR16 0 0.473 -3.247 3.220 +E9W C4 C2 C CR56 0 0.440 -1.446 1.949 +E9W C5 C3 C CR56 0 -0.836 -1.126 2.357 +E9W C6 C4 C CR6 0 -1.461 -1.976 3.281 +E9W N9 N1 N NH0 0 0.815 -0.465 1.061 +E9W C8 C5 C CR5 0 -0.233 0.424 0.944 +E9W CAA C6 C CSP 0 -6.401 0.763 -2.405 +E9W CAB C7 C CSP 0 -5.849 0.628 -1.376 +E9W CAC C8 C CH2 0 -5.159 0.452 -0.099 +E9W CAE C9 C C 0 -2.969 1.503 -0.495 +E9W CAG C10 C CH2 0 -1.920 2.473 0.021 +E9W CAK C11 C CH1 0 2.148 -0.500 0.403 +E9W CAM C12 C CH1 0 3.233 0.876 -1.148 +E9W CAN C13 C CH2 0 3.172 2.298 -1.664 +E9W CAR C14 C CH1 0 2.474 -0.172 -1.966 +E9W CAT C15 C CH1 0 2.148 -1.262 -0.932 +E9W N1 N2 N N20 0 -0.761 -3.058 3.702 +E9W N3 N3 N N20 0 1.157 -2.509 2.353 +E9W N6 N4 N NH2 0 -2.693 -1.782 3.753 +E9W N7 N5 N N20 0 -1.245 0.043 1.721 +E9W NAD N6 N NH1 0 -4.143 1.466 0.152 +E9W NAO N7 N N20 0 3.754 2.432 -3.018 +E9W NAP N8 N NSP 1 4.838 3.042 -3.130 +E9W NAQ N9 N N21 0 5.919 3.651 -3.246 +E9W OAF O1 O O 0 -2.684 0.762 -1.457 +E9W OAL O2 O O2 0 2.616 0.823 0.155 +E9W OAS O3 O OH1 0 3.309 -0.625 -3.026 +E9W OAU O4 O OH1 0 3.102 -2.305 -0.879 +E9W SAH S1 S S2 0 -0.240 1.830 -0.086 +E9W H1 H1 H H 0 0.923 -4.013 3.546 +E9W H2 H2 H H 0 -6.848 0.872 -3.240 +E9W H3 H3 H H 0 -4.730 -0.430 -0.085 +E9W H4 H4 H H 0 -5.817 0.484 0.628 +E9W H5 H5 H H 0 -2.109 2.703 0.951 +E9W H6 H6 H H 0 -1.977 3.293 -0.506 +E9W H7 H7 H H 0 2.816 -0.936 1.032 +E9W H8 H8 H H 0 4.182 0.614 -1.079 +E9W H9 H9 H H 0 2.239 2.595 -1.696 +E9W H10 H10 H H 0 3.657 2.887 -1.047 +E9W H11 H11 H H 0 1.633 0.204 -2.335 +E9W H12 H12 H H 0 1.245 -1.631 -1.106 +E9W H13 H13 H H 0 -3.040 -2.347 4.333 +E9W H14 H14 H H 0 -3.162 -1.086 3.485 +E9W H15 H15 H H 0 -4.343 2.075 0.750 +E9W H16 H16 H H 0 5.757 4.418 -3.764 +E9W H17 H17 H H 0 2.878 -1.120 -3.553 +E9W H18 H18 H H 0 3.028 -2.806 -1.551 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +E9W C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +E9W C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,1|S<2>,2|H<1>} +E9W C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|S<2>} +E9W C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +E9W N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]S){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +E9W C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(SC){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +E9W CAA C(CC)(H) +E9W CAB C(CHHN)(CH) +E9W CAC C(NCH)(CC)(H)2 +E9W CAE C(CHHS)(NCH)(O) +E9W CAG C(SC[5a])(CNO)(H)2 +E9W CAK C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,1|S<2>,2|H<1>,2|N<2>} +E9W CAM C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H){1|N<3>,1|O<2>,2|H<1>} +E9W CAN C(C[5]C[5]O[5]H)(NN)(H)2 +E9W CAR C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +E9W CAT C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +E9W N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +E9W N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +E9W N6 N(C[6a]C[5a,6a]N[6a])(H)2 +E9W N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|C<4>,1|N<3>,2|N<2>} +E9W NAD N(CCHH)(CCO)(H) +E9W NAO N(CC[5]HH)(NN) +E9W NAP N(NC)(NH) +E9W NAQ N(NN)(H) +E9W OAF O(CCN) +E9W OAL O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +E9W OAS O(C[5]C[5]2H)(H) +E9W OAU O(C[5]C[5]2H)(H) +E9W SAH S(C[5a]N[5a]2)(CCHH) +E9W H1 H(C[6a]N[6a]2) +E9W H2 H(CC) +E9W H3 H(CCHN) +E9W H4 H(CCHN) +E9W H5 H(CCHS) +E9W H6 H(CCHS) +E9W H7 H(C[5]N[5a]C[5]O[5]) +E9W H8 H(C[5]C[5]O[5]C) +E9W H9 H(CC[5]HN) +E9W H10 H(CC[5]HN) +E9W H11 H(C[5]C[5]2O) +E9W H12 H(C[5]C[5]2O) +E9W H13 H(NC[6a]H) +E9W H14 H(NC[6a]H) +E9W H15 H(NCC) +E9W H16 H(NN) +E9W H17 H(OC[5]) +E9W H18 H(OC[5]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -E9W CAA CAB TRIPLE n 1.178 0.0107 1.178 0.0107 -E9W CAB CAC SINGLE n 1.466 0.0100 1.466 0.0100 -E9W CAC NAD SINGLE n 1.457 0.0128 1.457 0.0128 -E9W CAE NAD SINGLE n 1.336 0.0126 1.336 0.0126 -E9W CAE OAF DOUBLE n 1.229 0.0102 1.229 0.0102 -E9W CAE CAG SINGLE n 1.504 0.0139 1.504 0.0139 -E9W C6 N6 SINGLE n 1.330 0.0100 1.330 0.0100 -E9W CAG SAH SINGLE n 1.809 0.0191 1.809 0.0191 -E9W C5 N7 SINGLE y 1.391 0.0100 1.391 0.0100 -E9W C8 N7 DOUBLE y 1.338 0.0200 1.338 0.0200 -E9W C5 C6 DOUBLE y 1.409 0.0100 1.409 0.0100 -E9W C6 N1 SINGLE y 1.354 0.0100 1.354 0.0100 -E9W C4 C5 SINGLE y 1.383 0.0100 1.383 0.0100 -E9W C8 SAH SINGLE n 1.744 0.0119 1.744 0.0119 -E9W NAO NAP DOUBLE n 1.293 0.0200 1.293 0.0200 -E9W CAN NAO SINGLE n 1.474 0.0186 1.474 0.0186 -E9W N9 C8 SINGLE y 1.376 0.0200 1.376 0.0200 -E9W C2 N1 DOUBLE y 1.339 0.0100 1.339 0.0100 -E9W NAP NAQ DOUBLE n 1.293 0.0200 1.293 0.0200 -E9W CAM OAL SINGLE n 1.433 0.0105 1.433 0.0105 -E9W CAK OAL SINGLE n 1.412 0.0100 1.412 0.0100 -E9W C4 N9 SINGLE y 1.372 0.0100 1.372 0.0100 -E9W C4 N3 DOUBLE y 1.341 0.0100 1.341 0.0100 -E9W N9 CAK SINGLE n 1.458 0.0200 1.458 0.0200 -E9W C2 N3 SINGLE y 1.330 0.0100 1.330 0.0100 -E9W CAM CAN SINGLE n 1.504 0.0100 1.504 0.0100 -E9W CAM CAR SINGLE n 1.528 0.0116 1.528 0.0116 -E9W CAK CAT SINGLE n 1.527 0.0100 1.527 0.0100 -E9W CAR CAT SINGLE n 1.531 0.0100 1.531 0.0100 -E9W CAR OAS SINGLE n 1.422 0.0100 1.422 0.0100 -E9W CAT OAU SINGLE n 1.411 0.0100 1.411 0.0100 -E9W C2 H1 SINGLE n 1.082 0.0130 0.945 0.0200 -E9W CAA H2 SINGLE n 1.048 0.0100 0.950 0.0200 -E9W CAC H3 SINGLE n 1.089 0.0100 0.989 0.0100 -E9W CAC H4 SINGLE n 1.089 0.0100 0.989 0.0100 -E9W CAG H5 SINGLE n 1.089 0.0100 0.975 0.0124 -E9W CAG H6 SINGLE n 1.089 0.0100 0.975 0.0124 -E9W CAK H7 SINGLE n 1.089 0.0100 0.993 0.0200 -E9W CAM H8 SINGLE n 1.089 0.0100 0.990 0.0108 -E9W CAN H9 SINGLE n 1.089 0.0100 0.980 0.0154 -E9W CAN H10 SINGLE n 1.089 0.0100 0.980 0.0154 -E9W CAR H11 SINGLE n 1.089 0.0100 0.992 0.0200 -E9W CAT H12 SINGLE n 1.089 0.0100 0.994 0.0200 -E9W N6 H13 SINGLE n 1.016 0.0100 0.877 0.0200 -E9W N6 H14 SINGLE n 1.016 0.0100 0.877 0.0200 -E9W NAD H15 SINGLE n 1.016 0.0100 0.874 0.0200 -E9W NAQ H16 SINGLE n 1.016 0.0100 0.891 0.0200 -E9W OAS H17 SINGLE n 0.970 0.0120 0.849 0.0200 -E9W OAU H18 SINGLE n 0.970 0.0120 0.849 0.0200 +E9W CAA CAB TRIPLE n 1.176 0.0105 1.176 0.0105 +E9W CAB CAC SINGLE n 1.462 0.0100 1.462 0.0100 +E9W CAC NAD SINGLE n 1.455 0.0100 1.455 0.0100 +E9W CAE NAD SINGLE n 1.333 0.0104 1.333 0.0104 +E9W CAE OAF DOUBLE n 1.238 0.0200 1.238 0.0200 +E9W CAE CAG SINGLE n 1.510 0.0148 1.510 0.0148 +E9W C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +E9W CAG SAH SINGLE n 1.800 0.0100 1.800 0.0100 +E9W C5 N7 SINGLE y 1.395 0.0100 1.395 0.0100 +E9W C8 N7 DOUBLE y 1.318 0.0200 1.318 0.0200 +E9W C5 C6 DOUBLE y 1.400 0.0165 1.400 0.0165 +E9W C6 N1 SINGLE y 1.355 0.0106 1.355 0.0106 +E9W C4 C5 SINGLE y 1.383 0.0118 1.383 0.0118 +E9W C8 SAH SINGLE n 1.737 0.0100 1.737 0.0100 +E9W NAO NAP DOUBLE n 1.247 0.0200 1.247 0.0200 +E9W CAN NAO SINGLE n 1.469 0.0200 1.469 0.0200 +E9W N9 C8 SINGLE y 1.371 0.0100 1.371 0.0100 +E9W C2 N1 DOUBLE y 1.338 0.0100 1.338 0.0100 +E9W NAP NAQ DOUBLE n 1.247 0.0200 1.247 0.0200 +E9W CAM OAL SINGLE n 1.444 0.0100 1.444 0.0100 +E9W CAK OAL SINGLE n 1.423 0.0100 1.423 0.0100 +E9W C4 N9 SINGLE y 1.373 0.0100 1.373 0.0100 +E9W C4 N3 DOUBLE y 1.343 0.0114 1.343 0.0114 +E9W N9 CAK SINGLE n 1.461 0.0196 1.461 0.0196 +E9W C2 N3 SINGLE y 1.329 0.0100 1.329 0.0100 +E9W CAM CAN SINGLE n 1.510 0.0100 1.510 0.0100 +E9W CAM CAR SINGLE n 1.527 0.0143 1.527 0.0143 +E9W CAK CAT SINGLE n 1.530 0.0107 1.530 0.0107 +E9W CAR CAT SINGLE n 1.532 0.0103 1.532 0.0103 +E9W CAR OAS SINGLE n 1.422 0.0100 1.422 0.0100 +E9W CAT OAU SINGLE n 1.412 0.0100 1.412 0.0100 +E9W C2 H1 SINGLE n 1.085 0.0150 0.946 0.0200 +E9W CAA H2 SINGLE n 1.044 0.0220 0.953 0.0200 +E9W CAC H3 SINGLE n 1.092 0.0100 0.981 0.0140 +E9W CAC H4 SINGLE n 1.092 0.0100 0.981 0.0140 +E9W CAG H5 SINGLE n 1.092 0.0100 0.976 0.0105 +E9W CAG H6 SINGLE n 1.092 0.0100 0.976 0.0105 +E9W CAK H7 SINGLE n 1.092 0.0100 1.016 0.0200 +E9W CAM H8 SINGLE n 1.092 0.0100 0.983 0.0193 +E9W CAN H9 SINGLE n 1.092 0.0100 0.980 0.0171 +E9W CAN H10 SINGLE n 1.092 0.0100 0.980 0.0171 +E9W CAR H11 SINGLE n 1.092 0.0100 0.991 0.0200 +E9W CAT H12 SINGLE n 1.092 0.0100 0.991 0.0200 +E9W N6 H13 SINGLE n 1.013 0.0120 0.880 0.0200 +E9W N6 H14 SINGLE n 1.013 0.0120 0.880 0.0200 +E9W NAD H15 SINGLE n 1.013 0.0120 0.873 0.0200 +E9W NAQ H16 SINGLE n 1.013 0.0120 0.939 0.0200 +E9W OAS H17 SINGLE n 0.972 0.0180 0.839 0.0200 +E9W OAU H18 SINGLE n 0.972 0.0180 0.839 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -134,87 +187,88 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -E9W N1 C2 N3 129.332 1.50 -E9W N1 C2 H1 115.313 1.50 -E9W N3 C2 H1 115.355 1.50 -E9W C5 C4 N9 107.666 1.69 -E9W C5 C4 N3 126.489 1.50 -E9W N9 C4 N3 125.845 1.50 -E9W N7 C5 C6 132.208 1.50 -E9W N7 C5 C4 110.525 1.50 -E9W C6 C5 C4 117.267 1.50 -E9W N6 C6 C5 123.792 1.50 -E9W N6 C6 N1 118.799 1.50 -E9W C5 C6 N1 117.409 1.50 -E9W C8 N9 C4 107.594 1.50 -E9W C8 N9 CAK 126.078 2.46 -E9W C4 N9 CAK 125.158 1.54 -E9W N7 C8 SAH 125.413 3.00 -E9W N7 C8 N9 111.924 1.94 -E9W SAH C8 N9 122.663 2.08 -E9W CAB CAA H2 179.517 1.50 -E9W CAA CAB CAC 178.786 1.50 -E9W CAB CAC NAD 111.532 1.60 -E9W CAB CAC H3 109.381 1.50 -E9W CAB CAC H4 109.381 1.50 -E9W NAD CAC H3 109.150 1.50 -E9W NAD CAC H4 109.150 1.50 -E9W H3 CAC H4 107.977 1.50 -E9W NAD CAE OAF 123.345 1.50 -E9W NAD CAE CAG 116.931 1.50 -E9W OAF CAE CAG 119.724 1.50 -E9W CAE CAG SAH 111.968 3.00 -E9W CAE CAG H5 109.591 1.50 -E9W CAE CAG H6 109.591 1.50 -E9W SAH CAG H5 109.066 1.50 -E9W SAH CAG H6 109.066 1.50 -E9W H5 CAG H6 108.284 1.50 -E9W OAL CAK N9 108.167 1.51 -E9W OAL CAK CAT 106.047 1.50 -E9W OAL CAK H7 109.807 1.50 -E9W N9 CAK CAT 113.752 2.20 -E9W N9 CAK H7 109.246 1.50 -E9W CAT CAK H7 109.015 1.50 -E9W OAL CAM CAN 109.525 1.78 -E9W OAL CAM CAR 105.508 1.50 -E9W OAL CAM H8 109.115 1.50 -E9W CAN CAM CAR 114.880 1.64 -E9W CAN CAM H8 109.763 1.50 -E9W CAR CAM H8 109.143 1.50 -E9W NAO CAN CAM 109.937 2.03 -E9W NAO CAN H9 109.080 1.50 -E9W NAO CAN H10 109.080 1.50 -E9W CAM CAN H9 109.781 1.50 -E9W CAM CAN H10 109.781 1.50 -E9W H9 CAN H10 108.479 1.61 -E9W CAM CAR CAT 102.352 1.50 -E9W CAM CAR OAS 110.985 2.41 -E9W CAM CAR H11 110.624 1.81 -E9W CAT CAR OAS 111.581 2.83 -E9W CAT CAR H11 110.504 1.75 -E9W OAS CAR H11 110.380 1.67 -E9W CAK CAT CAR 101.239 1.50 -E9W CAK CAT OAU 111.715 2.69 -E9W CAK CAT H12 110.636 1.70 -E9W CAR CAT OAU 112.782 2.45 -E9W CAR CAT H12 110.596 1.51 -E9W OAU CAT H12 110.448 1.97 -E9W C6 N1 C2 118.521 1.50 -E9W C4 N3 C2 110.982 1.50 -E9W C6 N6 H13 119.723 1.50 -E9W C6 N6 H14 119.723 1.50 -E9W H13 N6 H14 120.554 1.88 -E9W C5 N7 C8 104.407 1.50 -E9W CAC NAD CAE 122.168 2.35 -E9W CAC NAD H15 118.756 2.23 -E9W CAE NAD H15 119.076 1.94 -E9W NAP NAO CAN 115.160 1.71 -E9W NAO NAP NAQ 180.000 3.00 -E9W NAP NAQ H16 120.000 3.00 -E9W CAM OAL CAK 109.426 1.50 -E9W CAR OAS H17 108.744 3.00 -E9W CAT OAU H18 109.103 2.13 -E9W CAG SAH C8 120.000 3.00 +E9W N1 C2 N3 129.210 1.50 +E9W N1 C2 H1 115.363 1.50 +E9W N3 C2 H1 115.427 1.50 +E9W C5 C4 N9 106.612 1.50 +E9W C5 C4 N3 126.355 1.50 +E9W N9 C4 N3 127.033 2.27 +E9W N7 C5 C6 132.450 1.50 +E9W N7 C5 C4 110.195 1.50 +E9W C6 C5 C4 117.356 1.50 +E9W N6 C6 C5 123.773 1.50 +E9W N6 C6 N1 118.852 1.50 +E9W C5 C6 N1 117.375 1.50 +E9W C8 N9 C4 108.273 2.57 +E9W C8 N9 CAK 126.146 3.00 +E9W C4 N9 CAK 125.581 3.00 +E9W N7 C8 SAH 126.819 3.00 +E9W N7 C8 N9 109.184 3.00 +E9W SAH C8 N9 123.996 3.00 +E9W CAB CAA H2 180.000 3.00 +E9W CAA CAB CAC 180.000 3.00 +E9W CAB CAC NAD 112.952 1.50 +E9W CAB CAC H3 109.087 1.50 +E9W CAB CAC H4 109.087 1.50 +E9W NAD CAC H3 108.547 1.50 +E9W NAD CAC H4 108.547 1.50 +E9W H3 CAC H4 108.247 1.97 +E9W NAD CAE OAF 122.929 1.64 +E9W NAD CAE CAG 116.599 1.53 +E9W OAF CAE CAG 120.472 3.00 +E9W CAE CAG SAH 111.458 3.00 +E9W CAE CAG H5 109.910 3.00 +E9W CAE CAG H6 109.910 3.00 +E9W SAH CAG H5 109.350 1.83 +E9W SAH CAG H6 109.350 1.83 +E9W H5 CAG H6 108.106 1.50 +E9W OAL CAK N9 108.593 1.50 +E9W OAL CAK CAT 106.114 1.65 +E9W OAL CAK H7 109.833 2.53 +E9W N9 CAK CAT 113.836 2.21 +E9W N9 CAK H7 109.130 1.50 +E9W CAT CAK H7 109.222 1.50 +E9W OAL CAM CAN 109.382 2.05 +E9W OAL CAM CAR 105.543 1.50 +E9W OAL CAM H8 109.056 2.47 +E9W CAN CAM CAR 114.141 2.11 +E9W CAN CAM H8 108.979 2.46 +E9W CAR CAM H8 109.150 1.50 +E9W NAO CAN CAM 110.295 3.00 +E9W NAO CAN H9 108.876 1.67 +E9W NAO CAN H10 108.876 1.67 +E9W CAM CAN H9 109.627 1.56 +E9W CAM CAN H10 109.627 1.56 +E9W H9 CAN H10 109.367 2.80 +E9W CAM CAR CAT 102.511 1.50 +E9W CAM CAR OAS 110.821 3.00 +E9W CAM CAR H11 110.726 2.46 +E9W CAT CAR OAS 111.671 3.00 +E9W CAT CAR H11 110.454 1.85 +E9W OAS CAR H11 110.541 2.08 +E9W CAK CAT CAR 101.406 1.50 +E9W CAK CAT OAU 110.814 3.00 +E9W CAK CAT H12 110.342 1.91 +E9W CAR CAT OAU 112.677 3.00 +E9W CAR CAT H12 110.788 1.91 +E9W OAU CAT H12 110.904 1.50 +E9W C6 N1 C2 118.603 1.50 +E9W C4 N3 C2 111.101 1.50 +E9W C6 N6 H13 119.818 3.00 +E9W C6 N6 H14 119.818 3.00 +E9W H13 N6 H14 120.363 3.00 +E9W C5 N7 C8 105.736 1.54 +E9W CAC NAD CAE 121.925 1.50 +E9W CAC NAD H15 118.990 3.00 +E9W CAE NAD H15 119.085 3.00 +E9W NAP NAO CAN 115.082 2.82 +E9W NAO NAP NAQ 180.000 3.00 +E9W NAP NAQ H16 107.515 3.00 +E9W CAM OAL CAK 109.526 3.00 +E9W CAR OAS H17 109.389 3.00 +E9W CAT OAU H18 109.217 3.00 +E9W CAG SAH C8 99.322 2.17 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -225,36 +279,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -E9W const_sp2_sp2_1 N3 C2 N1 C6 0.000 5.0 2 -E9W const_27 N1 C2 N3 C4 0.000 10.0 2 -E9W sp3_sp3_28 CAE CAG SAH C8 180.000 10.0 3 -E9W sp3_sp3_41 OAL CAK CAT OAU -60.000 10.0 3 -E9W sp3_sp3_2 N9 CAK OAL CAM -60.000 10.0 3 -E9W sp3_sp3_31 OAL CAM CAN NAO 180.000 10.0 3 -E9W sp3_sp3_11 CAN CAM CAR OAS 60.000 10.0 3 -E9W sp3_sp3_5 CAN CAM OAL CAK 180.000 10.0 3 -E9W sp2_sp3_14 NAP NAO CAN CAM 120.000 10.0 6 -E9W sp3_sp3_20 OAS CAR CAT OAU -60.000 10.0 3 -E9W sp3_sp3_49 CAM CAR OAS H17 180.000 10.0 3 -E9W sp3_sp3_52 CAK CAT OAU H18 180.000 10.0 3 -E9W const_13 C5 C4 N3 C2 0.000 10.0 2 -E9W const_sp2_sp2_9 N9 C4 C5 N7 0.000 5.0 2 -E9W const_23 C5 C4 N9 C8 0.000 10.0 2 -E9W other_tor_2 NAQ NAP NAO CAN 90.000 10.0 1 -E9W other_tor_3 NAO NAP NAQ H16 90.000 10.0 1 -E9W const_16 C6 C5 N7 C8 180.000 10.0 2 -E9W const_sp2_sp2_8 N7 C5 C6 N6 0.000 5.0 2 -E9W const_sp2_sp2_4 N6 C6 N1 C2 180.000 5.0 2 -E9W sp2_sp2_5 C5 C6 N6 H13 180.000 5.0 2 -E9W sp2_sp3_16 C8 N9 CAK OAL 150.000 10.0 6 -E9W const_21 SAH C8 N9 C4 180.000 10.0 2 -E9W const_18 SAH C8 N7 C5 180.000 10.0 2 -E9W sp2_sp2_9 N7 C8 SAH CAG 180.000 5.0 2 -E9W other_tor_1 H2 CAA CAB CAC 180.000 10.0 1 -E9W sp3_sp3_25 CAA CAB CAC NAD 180.000 10.0 3 -E9W sp2_sp3_2 CAE NAD CAC CAB 120.000 10.0 6 -E9W sp2_sp3_8 NAD CAE CAG SAH 120.000 10.0 6 -E9W sp2_sp2_3 OAF CAE NAD CAC 0.000 5.0 2 +E9W const_0 N3 C2 N1 C6 0.000 0.0 1 +E9W const_1 N1 C2 N3 C4 0.000 0.0 1 +E9W sp2_sp3_1 CAE CAG SAH C8 180.000 20.0 3 +E9W sp3_sp3_1 OAL CAK CAT OAU -60.000 10.0 3 +E9W sp3_sp3_2 N9 CAK OAL CAM -60.000 10.0 3 +E9W sp3_sp3_3 OAL CAM CAN NAO 180.000 10.0 3 +E9W sp3_sp3_4 CAN CAM CAR OAS 60.000 10.0 3 +E9W sp3_sp3_5 CAN CAM OAL CAK 180.000 10.0 3 +E9W sp2_sp3_2 NAP NAO CAN CAM 120.000 20.0 6 +E9W sp3_sp3_6 OAS CAR CAT OAU -60.000 10.0 3 +E9W sp3_sp3_7 CAM CAR OAS H17 180.000 10.0 3 +E9W sp3_sp3_8 CAK CAT OAU H18 180.000 10.0 3 +E9W const_2 C5 C4 N3 C2 0.000 0.0 1 +E9W const_3 N9 C4 C5 N7 0.000 0.0 1 +E9W const_4 C5 C4 N9 C8 0.000 0.0 1 +E9W const_5 C6 C5 N7 C8 180.000 0.0 1 +E9W const_6 N7 C5 C6 N6 0.000 0.0 1 +E9W const_7 N6 C6 N1 C2 180.000 0.0 1 +E9W sp2_sp2_1 C5 C6 N6 H13 180.000 5.0 2 +E9W sp2_sp3_3 C8 N9 CAK OAL 150.000 20.0 6 +E9W const_8 SAH C8 N9 C4 180.000 0.0 1 +E9W const_9 SAH C8 N7 C5 180.000 0.0 1 +E9W sp2_sp2_2 N7 C8 SAH CAG 180.000 5.0 2 +E9W sp2_sp3_4 CAE NAD CAC CAB 120.000 20.0 6 +E9W sp2_sp3_5 NAD CAE CAG SAH 120.000 20.0 6 +E9W sp2_sp2_3 OAF CAE NAD CAC 0.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -263,58 +314,89 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -E9W chir_1 CAK OAL N9 CAT negative -E9W chir_2 CAM OAL CAR CAN negative -E9W chir_3 CAR OAS CAM CAT positive -E9W chir_4 CAT OAU CAK CAR negative +E9W chir_1 CAK OAL N9 CAT negative +E9W chir_2 CAM OAL CAR CAN negative +E9W chir_3 CAR OAS CAM CAT positive +E9W chir_4 CAT OAU CAK CAR negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -E9W plan-1 C2 0.020 -E9W plan-1 C4 0.020 -E9W plan-1 C5 0.020 -E9W plan-1 C6 0.020 -E9W plan-1 C8 0.020 -E9W plan-1 CAK 0.020 -E9W plan-1 H1 0.020 -E9W plan-1 N1 0.020 -E9W plan-1 N3 0.020 -E9W plan-1 N6 0.020 -E9W plan-1 N7 0.020 -E9W plan-1 N9 0.020 -E9W plan-1 SAH 0.020 -E9W plan-2 CAE 0.020 -E9W plan-2 CAG 0.020 -E9W plan-2 NAD 0.020 -E9W plan-2 OAF 0.020 -E9W plan-3 C6 0.020 -E9W plan-3 H13 0.020 -E9W plan-3 H14 0.020 -E9W plan-3 N6 0.020 -E9W plan-4 CAC 0.020 -E9W plan-4 CAE 0.020 -E9W plan-4 H15 0.020 -E9W plan-4 NAD 0.020 +E9W plan-1 C2 0.020 +E9W plan-1 C4 0.020 +E9W plan-1 C5 0.020 +E9W plan-1 C6 0.020 +E9W plan-1 H1 0.020 +E9W plan-1 N1 0.020 +E9W plan-1 N3 0.020 +E9W plan-1 N6 0.020 +E9W plan-1 N7 0.020 +E9W plan-1 N9 0.020 +E9W plan-2 C4 0.020 +E9W plan-2 C5 0.020 +E9W plan-2 C6 0.020 +E9W plan-2 C8 0.020 +E9W plan-2 CAK 0.020 +E9W plan-2 N3 0.020 +E9W plan-2 N7 0.020 +E9W plan-2 N9 0.020 +E9W plan-2 SAH 0.020 +E9W plan-3 CAE 0.020 +E9W plan-3 CAG 0.020 +E9W plan-3 NAD 0.020 +E9W plan-3 OAF 0.020 +E9W plan-4 C6 0.020 +E9W plan-4 H13 0.020 +E9W plan-4 H14 0.020 +E9W plan-4 N6 0.020 +E9W plan-5 CAC 0.020 +E9W plan-5 CAE 0.020 +E9W plan-5 H15 0.020 +E9W plan-5 NAD 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +E9W ring-1 C2 YES +E9W ring-1 C4 YES +E9W ring-1 C5 YES +E9W ring-1 C6 YES +E9W ring-1 N1 YES +E9W ring-1 N3 YES +E9W ring-2 CAK NO +E9W ring-2 CAM NO +E9W ring-2 CAR NO +E9W ring-2 CAT NO +E9W ring-2 OAL NO +E9W ring-3 C4 YES +E9W ring-3 C5 YES +E9W ring-3 N9 YES +E9W ring-3 C8 YES +E9W ring-3 N7 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -E9W InChI InChI 1.03 InChI=1S/C15H17N9O4S/c1-2-3-18-8(25)5-29-15-22-9-12(16)19-6-20-13(9)24(15)14-11(27)10(26)7(28-14)4-21-23-17/h1,6-7,10-11,14,17,26-27H,3-5H2,(H2-,16,18,19,20,25)/p+1/t7-,10-,11-,14-/m1/s1 -E9W InChIKey InChI 1.03 JLTMRFGYLXJIRU-FRJWGUMJSA-O -E9W SMILES_CANONICAL CACTVS 3.385 Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=N)[C@@H](O)[C@H]3O)c(SCC(=O)NCC#C)nc12 -E9W SMILES CACTVS 3.385 Nc1ncnc2n([CH]3O[CH](CN=[N+]=N)[CH](O)[CH]3O)c(SCC(=O)NCC#C)nc12 -E9W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C#CCNC(=O)CSc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CN=[N+]=N)O)O)N -E9W SMILES "OpenEye OEToolkits" 2.0.6 C#CCNC(=O)CSc1nc2c(ncnc2n1C3C(C(C(O3)CN=[N+]=N)O)O)N +E9W InChI InChI 1.03 "InChI=1S/C15H17N9O4S/c1-2-3-18-8(25)5-29-15-22-9-12(16)19-6-20-13(9)24(15)14-11(27)10(26)7(28-14)4-21-23-17/h1,6-7,10-11,14,17,26-27H,3-5H2,(H2-,16,18,19,20,25)/p+1/t7-,10-,11-,14-/m1/s1" +E9W InChIKey InChI 1.03 JLTMRFGYLXJIRU-FRJWGUMJSA-O +E9W SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=N)[C@@H](O)[C@H]3O)c(SCC(=O)NCC#C)nc12" +E9W SMILES CACTVS 3.385 "Nc1ncnc2n([CH]3O[CH](CN=[N+]=N)[CH](O)[CH]3O)c(SCC(=O)NCC#C)nc12" +E9W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C#CCNC(=O)CSc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CN=[N+]=N)O)O)N" +E9W SMILES "OpenEye OEToolkits" 2.0.6 "C#CCNC(=O)CSc1nc2c(ncnc2n1C3C(C(C(O3)CN=[N+]=N)O)O)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -E9W acedrg 243 "dictionary generator" -E9W acedrg_database 11 "data source" -E9W rdkit 2017.03.2 "Chemoinformatics tool" -E9W refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +E9W acedrg 326 "dictionary generator" +E9W acedrg_database 12 "data source" +E9W rdkit 2023.03.3 "Chemoinformatics tool" +E9W servalcat 0.4.120 'optimization tool' diff --git a/e/EA7.cif b/e/EA7.cif index f10afbaf8..004df2941 100644 --- a/e/EA7.cif +++ b/e/EA7.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,113 +7,161 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -EA7 EA7 (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one NON-POLYMER 41 26 . -# +EA7 EA7 "(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one" NON-POLYMER 41 26 . + data_comp_EA7 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -EA7 C4 C CH1 0 30.817 6.873 16.024 -EA7 C14 C CH2 0 31.909 8.209 12.592 -EA7 C5 C CR6 0 28.960 4.068 12.608 -EA7 C6 C CR16 0 30.165 5.896 11.895 -EA7 C11 C CR6 0 26.059 0.399 13.741 -EA7 C7 C CR6 0 27.789 1.877 13.021 -EA7 C8 C CR16 0 28.723 1.146 13.755 -EA7 C9 C CR6 0 28.296 0.055 14.476 -EA7 C10 C CR6 0 26.966 -0.343 14.486 -EA7 C12 C CR16 0 26.447 1.497 13.010 -EA7 C13 C CH3 0 29.702 7.754 16.555 -EA7 N1 N NR6 0 30.267 5.564 15.594 -EA7 N2 N NR6 0 31.324 7.340 13.627 -EA7 C3 C CR6 0 31.613 7.596 14.952 -EA7 N3 N NRD6 0 29.218 4.282 13.915 -EA7 C1 C CR66 0 29.989 5.338 14.248 -EA7 C2 C CR66 0 30.511 6.225 13.245 -EA7 N4 N NRD6 0 29.406 4.842 11.597 -EA7 N5 N NH1 0 28.185 3.004 12.263 -EA7 O1 O O 0 32.460 8.411 15.301 -EA7 C15 C CSP 0 33.038 7.592 11.888 -EA7 C16 C CSP 0 33.928 7.095 11.300 -EA7 C17 C CH3 0 30.027 4.536 16.611 -EA7 F1 F F 0 24.759 0.029 13.738 -EA7 O2 O OH1 0 26.560 -1.437 15.211 -EA7 F2 F F 0 29.196 -0.655 15.195 -EA7 H1 H H 0 31.444 6.698 16.771 -EA7 H2 H H 0 32.205 9.041 12.991 -EA7 H3 H H 0 31.222 8.441 11.949 -EA7 H4 H H 0 30.477 6.432 11.195 -EA7 H5 H H 0 29.617 1.401 13.760 -EA7 H6 H H 0 25.828 1.984 12.516 -EA7 H7 H H 0 29.210 7.277 17.246 -EA7 H8 H H 0 29.096 7.986 15.830 -EA7 H9 H H 0 30.080 8.567 16.932 -EA7 H10 H H 0 27.880 3.025 11.443 -EA7 H11 H H 0 34.644 6.686 10.828 -EA7 H12 H H 0 30.365 4.827 17.473 -EA7 H13 H H 0 30.475 3.712 16.358 -EA7 H14 H H 0 29.075 4.365 16.689 -EA7 H15 H H 0 26.794 -1.520 16.035 +EA7 C4 C1 C CH1 0 31.066 6.895 15.974 +EA7 C14 C2 C CH2 0 31.840 8.307 12.511 +EA7 C5 C3 C CR6 0 28.889 4.113 12.760 +EA7 C6 C4 C CR16 0 29.936 5.982 11.946 +EA7 C11 C5 C CR6 0 26.174 0.029 13.386 +EA7 C7 C6 C CR6 0 27.689 1.867 13.185 +EA7 C8 C7 C CR16 0 28.467 1.308 14.198 +EA7 C9 C8 C CR6 0 28.064 0.141 14.795 +EA7 C10 C9 C CR6 0 26.916 -0.533 14.411 +EA7 C12 C10 C CR16 0 26.547 1.191 12.759 +EA7 C13 C11 C CH3 0 29.936 7.784 16.494 +EA7 N1 N1 N NH0 0 30.602 5.539 15.582 +EA7 N2 N2 N NH0 0 31.339 7.385 13.551 +EA7 C3 C12 C CR6 0 31.794 7.578 14.837 +EA7 N3 N3 N N20 0 29.324 4.315 14.010 +EA7 C1 C13 C CR66 0 30.147 5.353 14.257 +EA7 C2 C14 C CR66 0 30.468 6.289 13.217 +EA7 N4 N4 N N20 0 29.144 4.942 11.728 +EA7 N5 N5 N NH1 0 28.056 3.060 12.503 +EA7 O1 O1 O O 0 32.738 8.315 15.088 +EA7 C15 C15 C CSP 0 33.068 7.826 11.874 +EA7 C16 C16 C CSP 0 34.057 7.440 11.368 +EA7 C17 C17 C CH3 0 30.563 4.472 16.585 +EA7 F1 F1 F F 0 25.045 -0.598 12.981 +EA7 O2 O2 O OH1 0 26.513 -1.685 14.991 +EA7 F2 F2 F F 0 28.818 -0.376 15.794 +EA7 H1 H1 H H 0 31.717 6.787 16.718 +EA7 H2 H2 H H 0 31.156 8.434 11.828 +EA7 H3 H3 H H 0 32.012 9.182 12.905 +EA7 H4 H4 H H 0 30.116 6.538 11.206 +EA7 H5 H5 H H 0 29.243 1.735 14.480 +EA7 H6 H6 H H 0 26.021 1.549 12.080 +EA7 H7 H7 H H 0 29.482 7.337 17.229 +EA7 H8 H8 H H 0 29.300 7.954 15.779 +EA7 H9 H9 H H 0 30.303 8.628 16.807 +EA7 H10 H10 H H 0 27.665 3.150 11.720 +EA7 H11 H11 H H 0 34.860 7.127 10.959 +EA7 H12 H12 H H 0 31.251 4.609 17.260 +EA7 H13 H13 H H 0 30.712 3.615 16.153 +EA7 H14 H14 H H 0 29.690 4.469 17.013 +EA7 H15 H15 H H 0 27.036 -1.957 15.617 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +EA7 C4 C[6](N[6]C[6,6a]C)(C[6]N[6]O)(CH3)(H){1|C<3>,1|C<4>,1|N<2>} +EA7 C14 C(N[6]C[6,6a]C[6])(CC)(H)2 +EA7 C5 C[6a](N[6a]C[6,6a])(N[6a]C[6a])(NC[6a]H){1|C<3>,1|H<1>,1|N<3>} +EA7 C6 C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|N<2>,2|N<3>} +EA7 C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(F){1|C<3>,1|F<1>,1|N<3>} +EA7 C7 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,2|F<1>} +EA7 C8 C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +EA7 C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(F){1|C<3>,1|F<1>,1|N<3>} +EA7 C10 C[6a](C[6a]C[6a]F)2(OH){1|C<3>,2|H<1>} +EA7 C12 C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +EA7 C13 C(C[6]C[6]N[6]H)(H)3 +EA7 N1 N[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6]CH)(CH3){1|N<3>,1|O<1>,2|C<3>} +EA7 N2 N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCHH){1|C<4>,1|N<3>,2|H<1>,2|N<2>} +EA7 C3 C[6](N[6]C[6,6a]C)(C[6]N[6]CH)(O){1|C<4>,2|C<3>} +EA7 N3 N[6a](C[6,6a]C[6,6a]N[6])(C[6a]N[6a]N){1|C<3>,1|N<3>,2|C<4>} +EA7 C1 C[6,6a](C[6,6a]C[6a]N[6])(N[6a]C[6a])(N[6]C[6]C){1|C<3>,1|N<2>,1|N<3>,2|C<4>,2|H<1>} +EA7 C2 C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]H)(N[6]C[6]C){1|C<3>,1|O<1>,2|C<4>} +EA7 N4 N[6a](C[6a]C[6,6a]H)(C[6a]N[6a]N){1|C<3>,1|N<3>} +EA7 N5 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +EA7 O1 O(C[6]C[6]N[6]) +EA7 C15 C(CN[6]HH)(CH) +EA7 C16 C(CC)(H) +EA7 C17 C(N[6]C[6,6a]C[6])(H)3 +EA7 F1 F(C[6a]C[6a]2) +EA7 O2 O(C[6a]C[6a]2)(H) +EA7 F2 F(C[6a]C[6a]2) +EA7 H1 H(C[6]C[6]N[6]C) +EA7 H2 H(CN[6]CH) +EA7 H3 H(CN[6]CH) +EA7 H4 H(C[6a]C[6,6a]N[6a]) +EA7 H5 H(C[6a]C[6a]2) +EA7 H6 H(C[6a]C[6a]2) +EA7 H7 H(CC[6]HH) +EA7 H8 H(CC[6]HH) +EA7 H9 H(CC[6]HH) +EA7 H10 H(NC[6a]2) +EA7 H11 H(CC) +EA7 H12 H(CN[6]HH) +EA7 H13 H(CN[6]HH) +EA7 H14 H(CN[6]HH) +EA7 H15 H(OC[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -EA7 C15 C16 TRIPLE n 1.177 0.0110 1.177 0.0110 -EA7 C6 N4 DOUBLE y 1.328 0.0100 1.328 0.0100 -EA7 C5 N4 SINGLE y 1.343 0.0119 1.343 0.0119 -EA7 C14 C15 SINGLE n 1.466 0.0100 1.466 0.0100 -EA7 C6 C2 SINGLE y 1.402 0.0200 1.402 0.0200 -EA7 C5 N5 SINGLE n 1.353 0.0130 1.353 0.0130 -EA7 C7 N5 SINGLE n 1.413 0.0102 1.413 0.0102 -EA7 C7 C12 SINGLE y 1.390 0.0100 1.390 0.0100 -EA7 C11 C12 DOUBLE y 1.372 0.0100 1.372 0.0100 -EA7 C14 N2 SINGLE n 1.465 0.0100 1.465 0.0100 -EA7 C5 N3 DOUBLE y 1.343 0.0120 1.343 0.0120 -EA7 C11 F1 SINGLE n 1.352 0.0137 1.352 0.0137 -EA7 C7 C8 DOUBLE y 1.390 0.0100 1.390 0.0100 -EA7 N2 C2 SINGLE n 1.414 0.0133 1.414 0.0133 -EA7 C1 C2 DOUBLE y 1.421 0.0200 1.421 0.0200 -EA7 C11 C10 SINGLE y 1.385 0.0100 1.385 0.0100 -EA7 N2 C3 SINGLE n 1.370 0.0100 1.370 0.0100 -EA7 N3 C1 SINGLE y 1.345 0.0100 1.345 0.0100 -EA7 N1 C1 SINGLE n 1.382 0.0200 1.382 0.0200 -EA7 C8 C9 SINGLE y 1.372 0.0100 1.372 0.0100 -EA7 C9 C10 DOUBLE y 1.385 0.0100 1.385 0.0100 -EA7 C10 O2 SINGLE n 1.374 0.0155 1.374 0.0155 -EA7 C3 O1 DOUBLE n 1.225 0.0100 1.225 0.0100 -EA7 C4 C3 SINGLE n 1.513 0.0112 1.513 0.0112 -EA7 C9 F2 SINGLE n 1.352 0.0137 1.352 0.0137 -EA7 C4 N1 SINGLE n 1.475 0.0163 1.475 0.0163 -EA7 N1 C17 SINGLE n 1.461 0.0122 1.461 0.0122 -EA7 C4 C13 SINGLE n 1.517 0.0114 1.517 0.0114 -EA7 C4 H1 SINGLE n 1.089 0.0100 0.991 0.0170 -EA7 C14 H2 SINGLE n 1.089 0.0100 0.970 0.0100 -EA7 C14 H3 SINGLE n 1.089 0.0100 0.970 0.0100 -EA7 C6 H4 SINGLE n 1.082 0.0130 0.939 0.0199 -EA7 C8 H5 SINGLE n 1.082 0.0130 0.930 0.0100 -EA7 C12 H6 SINGLE n 1.082 0.0130 0.930 0.0100 -EA7 C13 H7 SINGLE n 1.089 0.0100 0.973 0.0189 -EA7 C13 H8 SINGLE n 1.089 0.0100 0.973 0.0189 -EA7 C13 H9 SINGLE n 1.089 0.0100 0.973 0.0189 -EA7 N5 H10 SINGLE n 1.016 0.0100 0.874 0.0200 -EA7 C16 H11 SINGLE n 1.048 0.0100 0.950 0.0200 -EA7 C17 H12 SINGLE n 1.089 0.0100 0.971 0.0199 -EA7 C17 H13 SINGLE n 1.089 0.0100 0.971 0.0199 -EA7 C17 H14 SINGLE n 1.089 0.0100 0.971 0.0199 -EA7 O2 H15 SINGLE n 0.966 0.0059 0.861 0.0200 +EA7 C15 C16 TRIPLE n 1.176 0.0100 1.176 0.0100 +EA7 C6 N4 DOUBLE y 1.324 0.0117 1.324 0.0117 +EA7 C5 N4 SINGLE y 1.347 0.0117 1.347 0.0117 +EA7 C14 C15 SINGLE n 1.465 0.0100 1.465 0.0100 +EA7 C6 C2 SINGLE y 1.395 0.0140 1.395 0.0140 +EA7 C5 N5 SINGLE n 1.357 0.0123 1.357 0.0123 +EA7 C7 N5 SINGLE n 1.414 0.0100 1.414 0.0100 +EA7 C7 C12 SINGLE y 1.390 0.0106 1.390 0.0106 +EA7 C11 C12 DOUBLE y 1.372 0.0100 1.372 0.0100 +EA7 C14 N2 SINGLE n 1.466 0.0100 1.466 0.0100 +EA7 C5 N3 DOUBLE y 1.341 0.0129 1.341 0.0129 +EA7 C11 F1 SINGLE n 1.354 0.0100 1.354 0.0100 +EA7 C7 C8 DOUBLE y 1.390 0.0106 1.390 0.0106 +EA7 N2 C2 SINGLE n 1.422 0.0100 1.422 0.0100 +EA7 C1 C2 DOUBLE y 1.420 0.0200 1.420 0.0200 +EA7 C11 C10 SINGLE y 1.386 0.0100 1.386 0.0100 +EA7 N2 C3 SINGLE n 1.364 0.0100 1.364 0.0100 +EA7 N3 C1 SINGLE y 1.345 0.0142 1.345 0.0142 +EA7 N1 C1 SINGLE n 1.383 0.0200 1.383 0.0200 +EA7 C8 C9 SINGLE y 1.372 0.0100 1.372 0.0100 +EA7 C9 C10 DOUBLE y 1.386 0.0100 1.386 0.0100 +EA7 C10 O2 SINGLE n 1.348 0.0144 1.348 0.0144 +EA7 C3 O1 DOUBLE n 1.221 0.0100 1.221 0.0100 +EA7 C4 C3 SINGLE n 1.511 0.0127 1.511 0.0127 +EA7 C9 F2 SINGLE n 1.354 0.0100 1.354 0.0100 +EA7 C4 N1 SINGLE n 1.470 0.0157 1.470 0.0157 +EA7 N1 C17 SINGLE n 1.455 0.0100 1.455 0.0100 +EA7 C4 C13 SINGLE n 1.527 0.0100 1.527 0.0100 +EA7 C4 H1 SINGLE n 1.092 0.0100 0.994 0.0100 +EA7 C14 H2 SINGLE n 1.092 0.0100 0.975 0.0100 +EA7 C14 H3 SINGLE n 1.092 0.0100 0.975 0.0100 +EA7 C6 H4 SINGLE n 1.085 0.0150 0.946 0.0182 +EA7 C8 H5 SINGLE n 1.085 0.0150 0.930 0.0100 +EA7 C12 H6 SINGLE n 1.085 0.0150 0.930 0.0100 +EA7 C13 H7 SINGLE n 1.092 0.0100 0.972 0.0188 +EA7 C13 H8 SINGLE n 1.092 0.0100 0.972 0.0188 +EA7 C13 H9 SINGLE n 1.092 0.0100 0.972 0.0188 +EA7 N5 H10 SINGLE n 1.013 0.0120 0.876 0.0200 +EA7 C16 H11 SINGLE n 1.044 0.0220 0.953 0.0200 +EA7 C17 H12 SINGLE n 1.092 0.0100 0.972 0.0200 +EA7 C17 H13 SINGLE n 1.092 0.0100 0.972 0.0200 +EA7 C17 H14 SINGLE n 1.092 0.0100 0.972 0.0200 +EA7 O2 H15 SINGLE n 0.966 0.0059 0.858 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -122,77 +169,78 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -EA7 C3 C4 N1 111.615 2.21 -EA7 C3 C4 C13 111.001 1.50 -EA7 C3 C4 H1 107.251 2.05 -EA7 N1 C4 C13 110.271 2.01 -EA7 N1 C4 H1 107.027 1.50 -EA7 C13 C4 H1 107.754 1.50 -EA7 C15 C14 N2 112.965 1.86 -EA7 C15 C14 H2 108.990 1.50 -EA7 C15 C14 H3 108.990 1.50 -EA7 N2 C14 H2 108.601 1.50 -EA7 N2 C14 H3 108.601 1.50 -EA7 H2 C14 H3 107.179 1.50 -EA7 N4 C5 N5 117.522 2.95 -EA7 N4 C5 N3 125.271 1.50 -EA7 N5 C5 N3 117.207 2.85 -EA7 N4 C6 C2 121.737 1.50 -EA7 N4 C6 H4 119.194 1.50 -EA7 C2 C6 H4 119.070 1.50 -EA7 C12 C11 F1 119.178 1.50 -EA7 C12 C11 C10 121.965 1.50 -EA7 F1 C11 C10 118.856 1.50 -EA7 N5 C7 C12 119.891 2.70 -EA7 N5 C7 C8 119.891 2.70 -EA7 C12 C7 C8 120.218 2.01 -EA7 C7 C8 C9 118.782 1.50 -EA7 C7 C8 H5 120.284 1.50 -EA7 C9 C8 H5 120.935 1.50 -EA7 C8 C9 C10 121.965 1.50 -EA7 C8 C9 F2 119.178 1.50 -EA7 C10 C9 F2 118.856 1.50 -EA7 C11 C10 C9 118.289 1.50 -EA7 C11 C10 O2 120.856 3.00 -EA7 C9 C10 O2 120.856 3.00 -EA7 C7 C12 C11 118.782 1.50 -EA7 C7 C12 H6 120.284 1.50 -EA7 C11 C12 H6 120.935 1.50 -EA7 C4 C13 H7 109.652 1.50 -EA7 C4 C13 H8 109.652 1.50 -EA7 C4 C13 H9 109.652 1.50 -EA7 H7 C13 H8 109.356 1.50 -EA7 H7 C13 H9 109.356 1.50 -EA7 H8 C13 H9 109.356 1.50 -EA7 C1 N1 C4 120.553 3.00 -EA7 C1 N1 C17 121.177 1.56 -EA7 C4 N1 C17 118.270 1.50 -EA7 C14 N2 C2 119.179 1.56 -EA7 C14 N2 C3 118.681 1.66 -EA7 C2 N2 C3 122.140 1.51 -EA7 N2 C3 O1 121.769 1.50 -EA7 N2 C3 C4 117.242 1.63 -EA7 O1 C3 C4 120.978 2.03 -EA7 C5 N3 C1 117.457 1.50 -EA7 C2 C1 N3 121.319 1.74 -EA7 C2 C1 N1 120.685 1.50 -EA7 N3 C1 N1 117.996 1.73 -EA7 C6 C2 N2 122.308 1.55 -EA7 C6 C2 C1 116.935 1.50 -EA7 N2 C2 C1 120.757 1.50 -EA7 C6 N4 C5 117.282 1.50 -EA7 C5 N5 C7 129.051 2.10 -EA7 C5 N5 H10 115.032 1.60 -EA7 C7 N5 H10 115.917 1.50 -EA7 C16 C15 C14 178.633 1.50 -EA7 C15 C16 H11 179.497 1.50 -EA7 N1 C17 H12 109.953 1.50 -EA7 N1 C17 H13 109.953 1.50 -EA7 N1 C17 H14 109.953 1.50 -EA7 H12 C17 H13 109.129 1.97 -EA7 H12 C17 H14 109.129 1.97 -EA7 H13 C17 H14 109.129 1.97 -EA7 C10 O2 H15 120.000 3.00 +EA7 C3 C4 N1 112.897 3.00 +EA7 C3 C4 C13 111.156 1.50 +EA7 C3 C4 H1 108.460 1.50 +EA7 N1 C4 C13 112.026 3.00 +EA7 N1 C4 H1 107.341 1.50 +EA7 C13 C4 H1 107.897 1.50 +EA7 C15 C14 N2 112.905 1.50 +EA7 C15 C14 H2 109.064 1.50 +EA7 C15 C14 H3 109.064 1.50 +EA7 N2 C14 H2 108.911 1.50 +EA7 N2 C14 H3 108.911 1.50 +EA7 H2 C14 H3 107.887 1.50 +EA7 N4 C5 N5 117.774 3.00 +EA7 N4 C5 N3 124.562 1.59 +EA7 N5 C5 N3 117.665 3.00 +EA7 N4 C6 C2 122.039 1.50 +EA7 N4 C6 H4 118.167 1.50 +EA7 C2 C6 H4 119.794 3.00 +EA7 C12 C11 F1 118.961 1.50 +EA7 C12 C11 C10 122.217 1.50 +EA7 F1 C11 C10 118.823 1.50 +EA7 N5 C7 C12 119.956 3.00 +EA7 N5 C7 C8 119.956 3.00 +EA7 C12 C7 C8 120.088 3.00 +EA7 C7 C8 C9 118.804 1.50 +EA7 C7 C8 H5 120.267 1.50 +EA7 C9 C8 H5 120.929 1.50 +EA7 C8 C9 C10 122.217 1.50 +EA7 C8 C9 F2 118.961 1.50 +EA7 C10 C9 F2 118.823 1.50 +EA7 C11 C10 C9 117.872 2.53 +EA7 C11 C10 O2 121.064 3.00 +EA7 C9 C10 O2 121.064 3.00 +EA7 C7 C12 C11 118.804 1.50 +EA7 C7 C12 H6 120.267 1.50 +EA7 C11 C12 H6 120.929 1.50 +EA7 C4 C13 H7 109.570 1.50 +EA7 C4 C13 H8 109.570 1.50 +EA7 C4 C13 H9 109.570 1.50 +EA7 H7 C13 H8 109.376 1.50 +EA7 H7 C13 H9 109.376 1.50 +EA7 H8 C13 H9 109.376 1.50 +EA7 C1 N1 C4 120.432 3.00 +EA7 C1 N1 C17 121.257 2.85 +EA7 C4 N1 C17 118.311 1.85 +EA7 C14 N2 C2 119.580 1.50 +EA7 C14 N2 C3 118.153 1.50 +EA7 C2 N2 C3 122.253 2.20 +EA7 N2 C3 O1 121.317 1.50 +EA7 N2 C3 C4 116.482 3.00 +EA7 O1 C3 C4 122.201 1.70 +EA7 C5 N3 C1 117.910 1.50 +EA7 C2 C1 N3 121.645 3.00 +EA7 C2 C1 N1 120.683 2.18 +EA7 N3 C1 N1 117.672 1.50 +EA7 C6 C2 N2 122.100 2.38 +EA7 C6 C2 C1 117.534 1.50 +EA7 N2 C2 C1 120.365 2.18 +EA7 C6 N4 C5 116.311 1.50 +EA7 C5 N5 C7 129.226 3.00 +EA7 C5 N5 H10 114.766 3.00 +EA7 C7 N5 H10 116.008 3.00 +EA7 C16 C15 C14 180.000 3.00 +EA7 C15 C16 H11 180.000 3.00 +EA7 N1 C17 H12 109.183 1.93 +EA7 N1 C17 H13 109.183 1.93 +EA7 N1 C17 H14 109.183 1.93 +EA7 H12 C17 H13 109.347 1.50 +EA7 H12 C17 H14 109.347 1.50 +EA7 H13 C17 H14 109.347 1.50 +EA7 C10 O2 H15 111.516 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -203,31 +251,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -EA7 sp3_sp3_4 H7 C13 C4 C3 180.000 10.0 3 -EA7 sp2_sp3_17 C17 N1 C4 C13 -60.000 10.0 6 -EA7 sp2_sp3_5 O1 C3 C4 C13 -60.000 10.0 6 -EA7 sp2_sp2_10 C2 C1 N1 C17 180.000 5.0 2 -EA7 sp2_sp3_19 C1 N1 C17 H12 150.000 10.0 6 -EA7 sp2_sp2_4 O1 C3 N2 C14 0.000 5.0 2 -EA7 sp2_sp2_8 C6 C2 N2 C14 0.000 5.0 2 -EA7 const_33 C2 C1 N3 C5 0.000 10.0 2 -EA7 const_21 N3 C1 C2 C6 0.000 10.0 2 -EA7 sp2_sp3_8 C2 N2 C14 C15 -90.000 10.0 6 -EA7 sp3_sp3_1 C16 C15 C14 N2 180.000 10.0 3 -EA7 other_tor_1 C14 C15 C16 H11 180.000 10.0 1 -EA7 const_36 N5 C5 N3 C1 180.000 10.0 2 -EA7 const_26 N5 C5 N4 C6 180.000 10.0 2 -EA7 sp2_sp2_13 N4 C5 N5 C7 180.000 5.0 2 -EA7 const_31 N2 C2 C6 N4 180.000 10.0 2 -EA7 const_27 C2 C6 N4 C5 0.000 10.0 2 -EA7 const_40 O2 C10 C11 F1 0.000 10.0 2 -EA7 const_sp2_sp2_3 F1 C11 C12 C7 180.000 5.0 2 -EA7 sp2_sp2_17 C12 C7 N5 C5 180.000 5.0 2 -EA7 const_11 N5 C7 C8 C9 180.000 10.0 2 -EA7 const_sp2_sp2_6 C11 C12 C7 N5 180.000 5.0 2 -EA7 const_14 C7 C8 C9 F2 180.000 10.0 2 -EA7 const_20 O2 C10 C9 F2 0.000 10.0 2 -EA7 sp2_sp2_21 C11 C10 O2 H15 180.000 5.0 2 +EA7 sp3_sp3_1 H7 C13 C4 C3 180.000 10.0 3 +EA7 sp2_sp3_1 C17 N1 C4 C13 -60.000 20.0 6 +EA7 sp2_sp3_2 O1 C3 C4 C13 -60.000 20.0 6 +EA7 sp2_sp2_1 C2 C1 N1 C17 180.000 5.0 1 +EA7 sp2_sp3_3 C1 N1 C17 H12 150.000 20.0 6 +EA7 sp2_sp2_2 O1 C3 N2 C14 0.000 5.0 1 +EA7 sp2_sp2_3 C6 C2 N2 C14 0.000 5.0 1 +EA7 const_0 C2 C1 N3 C5 0.000 0.0 1 +EA7 const_1 N3 C1 C2 C6 0.000 0.0 1 +EA7 sp2_sp3_4 C2 N2 C14 C15 -90.000 20.0 6 +EA7 const_2 N5 C5 N3 C1 180.000 0.0 1 +EA7 const_3 N5 C5 N4 C6 180.000 0.0 1 +EA7 sp2_sp2_4 N4 C5 N5 C7 180.000 5.0 2 +EA7 const_4 N2 C2 C6 N4 180.000 0.0 1 +EA7 const_5 C2 C6 N4 C5 0.000 0.0 1 +EA7 const_6 O2 C10 C11 F1 0.000 0.0 1 +EA7 const_7 F1 C11 C12 C7 180.000 0.0 1 +EA7 sp2_sp2_5 C12 C7 N5 C5 180.000 5.0 2 +EA7 const_8 N5 C7 C8 C9 180.000 0.0 1 +EA7 const_9 C11 C12 C7 N5 180.000 0.0 1 +EA7 const_10 C7 C8 C9 F2 180.000 0.0 1 +EA7 const_11 O2 C10 C9 F2 0.000 0.0 1 +EA7 sp2_sp2_6 C11 C10 O2 H15 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -236,69 +283,96 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -EA7 chir_1 C4 N1 C3 C13 negative +EA7 chir_1 C4 N1 C3 C13 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -EA7 plan-1 C1 0.020 -EA7 plan-1 C2 0.020 -EA7 plan-1 C5 0.020 -EA7 plan-1 C6 0.020 -EA7 plan-1 H4 0.020 -EA7 plan-1 N1 0.020 -EA7 plan-1 N2 0.020 -EA7 plan-1 N3 0.020 -EA7 plan-1 N4 0.020 -EA7 plan-1 N5 0.020 -EA7 plan-2 C10 0.020 -EA7 plan-2 C11 0.020 -EA7 plan-2 C12 0.020 -EA7 plan-2 C7 0.020 -EA7 plan-2 C8 0.020 -EA7 plan-2 C9 0.020 -EA7 plan-2 F1 0.020 -EA7 plan-2 F2 0.020 -EA7 plan-2 H5 0.020 -EA7 plan-2 H6 0.020 -EA7 plan-2 N5 0.020 -EA7 plan-2 O2 0.020 -EA7 plan-3 C1 0.020 -EA7 plan-3 C17 0.020 -EA7 plan-3 C4 0.020 -EA7 plan-3 N1 0.020 -EA7 plan-4 C14 0.020 -EA7 plan-4 C2 0.020 -EA7 plan-4 C3 0.020 -EA7 plan-4 N2 0.020 -EA7 plan-5 C3 0.020 -EA7 plan-5 C4 0.020 -EA7 plan-5 N2 0.020 -EA7 plan-5 O1 0.020 -EA7 plan-6 C5 0.020 -EA7 plan-6 C7 0.020 -EA7 plan-6 H10 0.020 -EA7 plan-6 N5 0.020 +EA7 plan-1 C1 0.020 +EA7 plan-1 C2 0.020 +EA7 plan-1 C5 0.020 +EA7 plan-1 C6 0.020 +EA7 plan-1 H4 0.020 +EA7 plan-1 N1 0.020 +EA7 plan-1 N2 0.020 +EA7 plan-1 N3 0.020 +EA7 plan-1 N4 0.020 +EA7 plan-1 N5 0.020 +EA7 plan-2 C10 0.020 +EA7 plan-2 C11 0.020 +EA7 plan-2 C12 0.020 +EA7 plan-2 C7 0.020 +EA7 plan-2 C8 0.020 +EA7 plan-2 C9 0.020 +EA7 plan-2 F1 0.020 +EA7 plan-2 F2 0.020 +EA7 plan-2 H5 0.020 +EA7 plan-2 H6 0.020 +EA7 plan-2 N5 0.020 +EA7 plan-2 O2 0.020 +EA7 plan-3 C1 0.020 +EA7 plan-3 C17 0.020 +EA7 plan-3 C4 0.020 +EA7 plan-3 N1 0.020 +EA7 plan-4 C14 0.020 +EA7 plan-4 C2 0.020 +EA7 plan-4 C3 0.020 +EA7 plan-4 N2 0.020 +EA7 plan-5 C3 0.020 +EA7 plan-5 C4 0.020 +EA7 plan-5 N2 0.020 +EA7 plan-5 O1 0.020 +EA7 plan-6 C5 0.020 +EA7 plan-6 C7 0.020 +EA7 plan-6 H10 0.020 +EA7 plan-6 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +EA7 ring-1 C4 NO +EA7 ring-1 N1 NO +EA7 ring-1 N2 NO +EA7 ring-1 C3 NO +EA7 ring-1 C1 NO +EA7 ring-1 C2 NO +EA7 ring-2 C5 YES +EA7 ring-2 C6 YES +EA7 ring-2 N3 YES +EA7 ring-2 C1 YES +EA7 ring-2 C2 YES +EA7 ring-2 N4 YES +EA7 ring-3 C11 YES +EA7 ring-3 C7 YES +EA7 ring-3 C8 YES +EA7 ring-3 C9 YES +EA7 ring-3 C10 YES +EA7 ring-3 C12 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -EA7 SMILES ACDLabs 12.01 C1(C)N(C)c2nc(ncc2N(CC#C)C1=O)Nc3cc(F)c(c(c3)F)O -EA7 InChI InChI 1.03 InChI=1S/C17H15F2N5O2/c1-4-5-24-13-8-20-17(22-15(13)23(3)9(2)16(24)26)21-10-6-11(18)14(25)12(19)7-10/h1,6-9,25H,5H2,2-3H3,(H,20,21,22)/t9-/m1/s1 -EA7 InChIKey InChI 1.03 IIBALDWMKAODIG-SECBINFHSA-N -EA7 SMILES_CANONICAL CACTVS 3.385 C[C@H]1N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(CC#C)C1=O -EA7 SMILES CACTVS 3.385 C[CH]1N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(CC#C)C1=O -EA7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C[C@@H]1C(=O)N(c2cnc(nc2N1C)Nc3cc(c(c(c3)F)O)F)CC#C -EA7 SMILES "OpenEye OEToolkits" 2.0.6 CC1C(=O)N(c2cnc(nc2N1C)Nc3cc(c(c(c3)F)O)F)CC#C +EA7 SMILES ACDLabs 12.01 "C1(C)N(C)c2nc(ncc2N(CC#C)C1=O)Nc3cc(F)c(c(c3)F)O" +EA7 InChI InChI 1.03 "InChI=1S/C17H15F2N5O2/c1-4-5-24-13-8-20-17(22-15(13)23(3)9(2)16(24)26)21-10-6-11(18)14(25)12(19)7-10/h1,6-9,25H,5H2,2-3H3,(H,20,21,22)/t9-/m1/s1" +EA7 InChIKey InChI 1.03 IIBALDWMKAODIG-SECBINFHSA-N +EA7 SMILES_CANONICAL CACTVS 3.385 "C[C@H]1N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(CC#C)C1=O" +EA7 SMILES CACTVS 3.385 "C[CH]1N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(CC#C)C1=O" +EA7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1C(=O)N(c2cnc(nc2N1C)Nc3cc(c(c(c3)F)O)F)CC#C" +EA7 SMILES "OpenEye OEToolkits" 2.0.6 "CC1C(=O)N(c2cnc(nc2N1C)Nc3cc(c(c(c3)F)O)F)CC#C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -EA7 acedrg 243 "dictionary generator" -EA7 acedrg_database 11 "data source" -EA7 rdkit 2017.03.2 "Chemoinformatics tool" -EA7 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +EA7 acedrg 326 "dictionary generator" +EA7 acedrg_database 12 "data source" +EA7 rdkit 2023.03.3 "Chemoinformatics tool" +EA7 servalcat 0.4.120 'optimization tool' diff --git a/e/EB6.cif b/e/EB6.cif index 0ae6550dd..f466c434a 100644 --- a/e/EB6.cif +++ b/e/EB6.cif @@ -13,162 +13,236 @@ data_comp_EB6 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -EB6 C4 C CR16 0 23.638 16.991 13.435 -EB6 C2 C CR16 0 24.562 16.612 11.252 -EB6 O4 O O 0 13.903 18.672 13.117 -EB6 C23 C C 0 14.618 19.522 12.642 -EB6 C24 C CSP 0 14.274 20.113 11.377 -EB6 C25 C CSP 0 14.061 20.674 10.310 -EB6 C26 C CR6 0 13.953 21.484 9.130 -EB6 C31 C CR6 0 14.720 22.661 9.000 -EB6 O6 O OH1 0 15.588 23.061 9.989 -EB6 C30 C CR16 0 14.604 23.436 7.852 -EB6 C29 C CR6 0 13.733 23.049 6.840 -EB6 O5 O O2 0 13.624 23.815 5.716 -EB6 C32 C CH3 0 12.872 25.021 5.808 -EB6 C28 C CR16 0 12.973 21.892 6.962 -EB6 C27 C CR16 0 13.081 21.113 8.100 -EB6 O3 O O2 0 15.749 20.021 13.202 -EB6 C20 C CR6 0 16.484 19.235 14.098 -EB6 C19 C CR16 0 17.099 18.066 13.674 -EB6 C18 C CR16 0 17.823 17.301 14.579 -EB6 C21 C CR16 0 16.606 19.635 15.420 -EB6 C22 C CR16 0 17.336 18.858 16.310 -EB6 C16 C CR6 0 17.964 17.685 15.907 -EB6 C15 C CH2 0 18.752 16.848 16.886 -EB6 C13 C CH1 0 19.958 17.578 17.505 -EB6 C14 C C 0 20.425 16.853 18.757 -EB6 O2 O O 0 21.182 15.916 18.760 -EB6 O1 O O2 0 19.881 17.370 19.854 -EB6 C17 C CH3 0 20.794 17.872 20.862 -EB6 N N NH1 0 21.038 17.650 16.535 -EB6 C12 C CR6 0 21.801 18.784 16.334 -EB6 C11 C CR16 0 22.285 19.520 17.436 -EB6 C10 C CR16 0 23.051 20.654 17.246 -EB6 C9 C CR16 0 23.367 21.086 15.974 -EB6 C8 C CR16 0 22.916 20.385 14.874 -EB6 C7 C CR6 0 22.134 19.233 15.009 -EB6 C6 C C 0 21.685 18.525 13.771 -EB6 O O O 0 20.502 18.504 13.463 -EB6 C5 C CR6 0 22.687 17.856 12.897 -EB6 C C CR16 0 22.690 18.090 11.523 -EB6 C3 C CR16 0 24.569 16.374 12.613 -EB6 C1 C CR16 0 23.625 17.467 10.708 -EB6 H1 H H 0 23.649 16.824 14.361 -EB6 H2 H H 0 25.197 16.190 10.695 -EB6 H3 H H 0 16.285 22.587 10.167 -EB6 H4 H H 0 15.118 24.224 7.762 -EB6 H5 H H 0 13.283 25.610 6.463 -EB6 H6 H H 0 11.962 24.817 6.081 -EB6 H7 H H 0 12.860 25.460 4.942 -EB6 H8 H H 0 12.386 21.638 6.271 -EB6 H9 H H 0 12.564 20.330 8.177 -EB6 H10 H H 0 17.019 17.789 12.776 -EB6 H11 H H 0 18.237 16.508 14.281 -EB6 H12 H H 0 16.193 20.430 15.713 -EB6 H13 H H 0 17.414 19.139 17.207 -EB6 H14 H H 0 19.071 16.041 16.431 -EB6 H15 H H 0 18.150 16.564 17.606 -EB6 H16 H H 0 19.683 18.503 17.768 -EB6 H17 H H 0 21.346 18.574 20.480 -EB6 H18 H H 0 21.360 17.148 21.175 -EB6 H19 H H 0 20.285 18.231 21.606 -EB6 H20 H H 0 21.228 16.957 16.083 -EB6 H21 H H 0 22.078 19.241 18.311 -EB6 H22 H H 0 23.362 21.136 17.995 -EB6 H23 H H 0 23.892 21.860 15.856 -EB6 H24 H H 0 23.138 20.689 14.011 -EB6 H25 H H 0 22.055 18.672 11.145 -EB6 H26 H H 0 25.209 15.789 12.984 -EB6 H27 H H 0 23.620 17.630 9.779 +EB6 C4 C1 C CR16 0 24.026 17.118 12.945 +EB6 C2 C2 C CR16 0 24.204 16.242 10.726 +EB6 O4 O1 O O 0 14.969 17.992 11.803 +EB6 C23 C3 C C 0 15.075 19.156 12.036 +EB6 C24 C4 C CSP 0 14.692 20.131 11.044 +EB6 C25 C5 C CSP 0 14.391 20.908 10.191 +EB6 C26 C6 C CR6 0 14.046 21.817 9.134 +EB6 C31 C7 C CR6 0 14.580 23.115 9.061 +EB6 O6 O2 O OH1 0 15.453 23.667 9.946 +EB6 C30 C8 C CR16 0 14.218 23.953 8.017 +EB6 C29 C9 C CR6 0 13.328 23.514 7.038 +EB6 O5 O3 O O 0 12.849 24.181 5.938 +EB6 C32 C10 C CH3 0 13.245 25.523 5.634 +EB6 C28 C11 C CR16 0 12.802 22.234 7.107 +EB6 C27 C12 C CR16 0 13.153 21.390 8.138 +EB6 O3 O4 O O 0 15.575 19.712 13.164 +EB6 C20 C13 C CR6 0 16.321 18.988 14.131 +EB6 C19 C14 C CR16 0 16.922 17.738 14.020 +EB6 C18 C15 C CR16 0 17.609 17.198 15.094 +EB6 C21 C16 C CR16 0 16.401 19.664 15.340 +EB6 C22 C17 C CR16 0 17.085 19.106 16.408 +EB6 C16 C18 C CR6 0 17.707 17.867 16.308 +EB6 C15 C19 C CH2 0 18.453 17.258 17.477 +EB6 C13 C20 C CH1 0 19.842 17.858 17.776 +EB6 C14 C21 C C 0 20.574 16.990 18.792 +EB6 O2 O5 O O 0 21.079 15.949 18.472 +EB6 O1 O6 O O 0 20.570 17.526 20.014 +EB6 C17 C22 C CH3 0 21.227 16.866 21.128 +EB6 N N1 N NH1 0 20.637 17.968 16.567 +EB6 C12 C23 C CR6 0 21.702 18.893 16.230 +EB6 C11 C24 C CR16 0 22.231 19.788 17.210 +EB6 C10 C25 C CR16 0 23.249 20.660 16.894 +EB6 C9 C26 C CR16 0 23.785 20.679 15.634 +EB6 C8 C27 C CR16 0 23.317 19.820 14.666 +EB6 C7 C28 C CR6 0 22.274 18.920 14.909 +EB6 C6 C29 C C 0 21.798 17.998 13.812 +EB6 O O7 O O 0 20.614 17.681 13.843 +EB6 C5 C30 C CR6 0 22.684 17.435 12.741 +EB6 C C31 C CR16 0 22.103 17.054 11.533 +EB6 C3 C32 C CR16 0 24.783 16.556 11.930 +EB6 C1 C33 C CR16 0 22.869 16.498 10.523 +EB6 H1 H1 H H 0 24.440 17.333 13.762 +EB6 H2 H2 H H 0 24.721 15.853 10.039 +EB6 H3 H3 H H 0 15.669 23.140 10.585 +EB6 H4 H4 H H 0 14.585 24.829 7.981 +EB6 H5 H5 H H 0 12.992 26.110 6.366 +EB6 H6 H6 H H 0 12.801 25.813 4.821 +EB6 H7 H7 H H 0 14.207 25.558 5.507 +EB6 H8 H8 H H 0 12.200 21.939 6.443 +EB6 H9 H9 H H 0 12.790 20.526 8.173 +EB6 H10 H10 H H 0 16.888 17.264 13.209 +EB6 H11 H11 H H 0 18.020 16.354 14.998 +EB6 H12 H12 H H 0 15.992 20.507 15.433 +EB6 H13 H13 H H 0 17.134 19.583 17.221 +EB6 H14 H14 H H 0 18.557 16.297 17.318 +EB6 H15 H15 H H 0 17.898 17.352 18.278 +EB6 H16 H16 H H 0 19.717 18.770 18.167 +EB6 H17 H17 H H 0 20.845 15.981 21.249 +EB6 H18 H18 H H 0 21.096 17.389 21.935 +EB6 H19 H19 H H 0 22.176 16.788 20.941 +EB6 H20 H20 H H 0 20.522 17.383 15.927 +EB6 H21 H21 H H 0 21.878 19.794 18.081 +EB6 H22 H22 H H 0 23.579 21.248 17.554 +EB6 H23 H23 H H 0 24.483 21.280 15.430 +EB6 H24 H24 H H 0 23.694 19.861 13.805 +EB6 H25 H25 H H 0 21.194 17.239 11.372 +EB6 H26 H26 H H 0 25.699 16.382 12.071 +EB6 H27 H27 H H 0 22.470 16.283 9.697 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +EB6 C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +EB6 C2 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +EB6 O4 O(CCO) +EB6 C23 C(OC[6a])(CC)(O) +EB6 C24 C(CC[6a])(COO) +EB6 C25 C(C[6a]C[6a]2)(CC) +EB6 C26 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC){1|C<3>,2|H<1>} +EB6 C31 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OH){1|C<3>,1|H<1>,1|O<2>} +EB6 O6 O(C[6a]C[6a]2)(H) +EB6 C30 C[6a](C[6a]C[6a]O)2(H){1|C<2>,1|C<3>,1|H<1>} +EB6 C29 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|H<1>,1|O<2>} +EB6 O5 O(C[6a]C[6a]2)(CH3) +EB6 C32 C(OC[6a])(H)3 +EB6 C28 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +EB6 C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|O<2>} +EB6 O3 O(C[6a]C[6a]2)(CCO) +EB6 C20 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +EB6 C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +EB6 C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +EB6 C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +EB6 C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +EB6 C16 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +EB6 C15 C(C[6a]C[6a]2)(CCHN)(H)2 +EB6 C13 C(CC[6a]HH)(NC[6a]H)(COO)(H) +EB6 C14 C(CCHN)(OC)(O) +EB6 O2 O(CCO) +EB6 O1 O(CH3)(CCO) +EB6 C17 C(OC)(H)3 +EB6 N N(C[6a]C[6a]2)(CCCH)(H) +EB6 C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCH){1|C<3>,2|H<1>} +EB6 C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +EB6 C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +EB6 C9 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +EB6 C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +EB6 C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[6a]O){1|C<3>,2|H<1>} +EB6 C6 C(C[6a]C[6a]2)2(O) +EB6 O O(CC[6a]2) +EB6 C5 C[6a](C[6a]C[6a]H)2(CC[6a]O){1|C<3>,2|H<1>} +EB6 C C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +EB6 C3 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +EB6 C1 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +EB6 H1 H(C[6a]C[6a]2) +EB6 H2 H(C[6a]C[6a]2) +EB6 H3 H(OC[6a]) +EB6 H4 H(C[6a]C[6a]2) +EB6 H5 H(CHHO) +EB6 H6 H(CHHO) +EB6 H7 H(CHHO) +EB6 H8 H(C[6a]C[6a]2) +EB6 H9 H(C[6a]C[6a]2) +EB6 H10 H(C[6a]C[6a]2) +EB6 H11 H(C[6a]C[6a]2) +EB6 H12 H(C[6a]C[6a]2) +EB6 H13 H(C[6a]C[6a]2) +EB6 H14 H(CC[6a]CH) +EB6 H15 H(CC[6a]CH) +EB6 H16 H(CCCN) +EB6 H17 H(CHHO) +EB6 H18 H(CHHO) +EB6 H19 H(CHHO) +EB6 H20 H(NC[6a]C) +EB6 H21 H(C[6a]C[6a]2) +EB6 H22 H(C[6a]C[6a]2) +EB6 H23 H(C[6a]C[6a]2) +EB6 H24 H(C[6a]C[6a]2) +EB6 H25 H(C[6a]C[6a]2) +EB6 H26 H(C[6a]C[6a]2) +EB6 H27 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -EB6 C29 O5 SINGLE n 1.364 0.0100 1.364 0.0100 -EB6 O5 C32 SINGLE n 1.424 0.0117 1.424 0.0117 +EB6 C29 O5 SINGLE n 1.364 0.0100 1.364 0.0100 +EB6 O5 C32 SINGLE n 1.424 0.0142 1.424 0.0142 EB6 C30 C29 SINGLE y 1.387 0.0100 1.387 0.0100 -EB6 C31 C30 DOUBLE y 1.386 0.0100 1.386 0.0100 -EB6 C31 O6 SINGLE n 1.374 0.0155 1.374 0.0155 -EB6 C29 C28 DOUBLE y 1.386 0.0109 1.386 0.0109 -EB6 C26 C31 SINGLE y 1.406 0.0100 1.406 0.0100 +EB6 C31 C30 DOUBLE y 1.386 0.0108 1.386 0.0108 +EB6 C31 O6 SINGLE n 1.354 0.0137 1.354 0.0137 +EB6 C29 C28 DOUBLE y 1.385 0.0121 1.385 0.0121 +EB6 C26 C31 SINGLE y 1.401 0.0112 1.401 0.0112 EB6 C28 C27 SINGLE y 1.379 0.0100 1.379 0.0100 -EB6 C26 C27 DOUBLE y 1.396 0.0108 1.396 0.0108 -EB6 C25 C26 SINGLE n 1.434 0.0100 1.434 0.0100 -EB6 C2 C1 DOUBLE y 1.376 0.0114 1.376 0.0114 -EB6 C C1 SINGLE y 1.384 0.0100 1.384 0.0100 -EB6 C2 C3 SINGLE y 1.376 0.0124 1.376 0.0124 -EB6 C24 C25 TRIPLE n 1.195 0.0107 1.195 0.0107 -EB6 O4 C23 DOUBLE n 1.198 0.0163 1.198 0.0163 -EB6 C23 C24 SINGLE n 1.420 0.0200 1.420 0.0200 -EB6 C23 O3 SINGLE n 1.352 0.0153 1.352 0.0153 -EB6 C5 C DOUBLE y 1.390 0.0100 1.390 0.0100 -EB6 C4 C3 DOUBLE y 1.384 0.0100 1.384 0.0100 -EB6 O3 C20 SINGLE n 1.396 0.0146 1.396 0.0146 -EB6 C4 C5 SINGLE y 1.390 0.0100 1.390 0.0100 -EB6 C6 C5 SINGLE n 1.488 0.0100 1.488 0.0100 -EB6 C20 C19 DOUBLE y 1.383 0.0100 1.383 0.0100 +EB6 C26 C27 DOUBLE y 1.406 0.0136 1.406 0.0136 +EB6 C25 C26 SINGLE n 1.433 0.0177 1.433 0.0177 +EB6 C2 C1 DOUBLE y 1.376 0.0130 1.376 0.0130 +EB6 C C1 SINGLE y 1.385 0.0100 1.385 0.0100 +EB6 C2 C3 SINGLE y 1.376 0.0151 1.376 0.0151 +EB6 C24 C25 TRIPLE n 1.192 0.0100 1.192 0.0100 +EB6 O4 C23 DOUBLE n 1.191 0.0100 1.191 0.0100 +EB6 C23 C24 SINGLE n 1.443 0.0100 1.443 0.0100 +EB6 C23 O3 SINGLE n 1.341 0.0126 1.341 0.0126 +EB6 C5 C DOUBLE y 1.390 0.0100 1.390 0.0100 +EB6 C4 C3 DOUBLE y 1.385 0.0100 1.385 0.0100 +EB6 O3 C20 SINGLE n 1.407 0.0117 1.407 0.0117 +EB6 C4 C5 SINGLE y 1.390 0.0100 1.390 0.0100 +EB6 C6 C5 SINGLE n 1.489 0.0100 1.489 0.0100 +EB6 C20 C19 DOUBLE y 1.385 0.0115 1.385 0.0115 EB6 C19 C18 SINGLE y 1.385 0.0100 1.385 0.0100 -EB6 C20 C21 SINGLE y 1.383 0.0100 1.383 0.0100 -EB6 C6 O DOUBLE n 1.224 0.0110 1.224 0.0110 -EB6 C7 C6 SINGLE n 1.492 0.0143 1.492 0.0143 -EB6 C8 C7 DOUBLE y 1.395 0.0112 1.395 0.0112 -EB6 C9 C8 SINGLE y 1.378 0.0104 1.378 0.0104 -EB6 C18 C16 DOUBLE y 1.385 0.0110 1.385 0.0110 -EB6 C12 C7 SINGLE y 1.425 0.0142 1.425 0.0142 +EB6 C20 C21 SINGLE y 1.385 0.0115 1.385 0.0115 +EB6 C6 O DOUBLE n 1.224 0.0108 1.224 0.0108 +EB6 C7 C6 SINGLE n 1.493 0.0126 1.493 0.0126 +EB6 C8 C7 DOUBLE y 1.394 0.0100 1.394 0.0100 +EB6 C9 C8 SINGLE y 1.378 0.0104 1.378 0.0104 +EB6 C18 C16 DOUBLE y 1.390 0.0116 1.390 0.0116 +EB6 C12 C7 SINGLE y 1.425 0.0129 1.425 0.0129 EB6 C21 C22 DOUBLE y 1.385 0.0100 1.385 0.0100 -EB6 C10 C9 DOUBLE y 1.376 0.0124 1.376 0.0124 -EB6 C22 C16 SINGLE y 1.385 0.0110 1.385 0.0110 -EB6 C16 C15 SINGLE n 1.508 0.0100 1.508 0.0100 -EB6 N C12 SINGLE n 1.363 0.0200 1.363 0.0200 -EB6 C12 C11 DOUBLE y 1.403 0.0122 1.403 0.0122 -EB6 C13 N SINGLE n 1.450 0.0100 1.450 0.0100 -EB6 C11 C10 SINGLE y 1.378 0.0101 1.378 0.0101 +EB6 C10 C9 DOUBLE y 1.376 0.0151 1.376 0.0151 +EB6 C22 C16 SINGLE y 1.390 0.0116 1.390 0.0116 +EB6 C16 C15 SINGLE n 1.509 0.0100 1.509 0.0100 +EB6 N C12 SINGLE n 1.402 0.0200 1.402 0.0200 +EB6 C12 C11 DOUBLE y 1.423 0.0100 1.423 0.0100 +EB6 C13 N SINGLE n 1.442 0.0100 1.442 0.0100 +EB6 C11 C10 SINGLE y 1.378 0.0106 1.378 0.0106 EB6 C15 C13 SINGLE n 1.537 0.0100 1.537 0.0100 -EB6 C13 C14 SINGLE n 1.519 0.0100 1.519 0.0100 -EB6 C14 O1 SINGLE n 1.326 0.0123 1.326 0.0123 -EB6 C14 O2 DOUBLE n 1.203 0.0150 1.203 0.0150 -EB6 O1 C17 SINGLE n 1.447 0.0130 1.447 0.0130 -EB6 C4 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -EB6 C2 H2 SINGLE n 1.082 0.0130 0.944 0.0161 -EB6 O6 H3 SINGLE n 0.966 0.0059 0.861 0.0200 -EB6 C30 H4 SINGLE n 1.082 0.0130 0.945 0.0100 -EB6 C32 H5 SINGLE n 1.089 0.0100 0.971 0.0157 -EB6 C32 H6 SINGLE n 1.089 0.0100 0.971 0.0157 -EB6 C32 H7 SINGLE n 1.089 0.0100 0.971 0.0157 -EB6 C28 H8 SINGLE n 1.082 0.0130 0.942 0.0129 -EB6 C27 H9 SINGLE n 1.082 0.0130 0.941 0.0168 -EB6 C19 H10 SINGLE n 1.082 0.0130 0.943 0.0169 -EB6 C18 H11 SINGLE n 1.082 0.0130 0.943 0.0173 -EB6 C21 H12 SINGLE n 1.082 0.0130 0.943 0.0169 -EB6 C22 H13 SINGLE n 1.082 0.0130 0.943 0.0173 -EB6 C15 H14 SINGLE n 1.089 0.0100 0.980 0.0164 -EB6 C15 H15 SINGLE n 1.089 0.0100 0.980 0.0164 -EB6 C13 H16 SINGLE n 1.089 0.0100 1.000 0.0100 -EB6 C17 H17 SINGLE n 1.089 0.0100 0.970 0.0175 -EB6 C17 H18 SINGLE n 1.089 0.0100 0.970 0.0175 -EB6 C17 H19 SINGLE n 1.089 0.0100 0.970 0.0175 -EB6 N H20 SINGLE n 1.016 0.0100 0.849 0.0200 -EB6 C11 H21 SINGLE n 1.082 0.0130 0.942 0.0198 -EB6 C10 H22 SINGLE n 1.082 0.0130 0.943 0.0172 -EB6 C9 H23 SINGLE n 1.082 0.0130 0.943 0.0180 -EB6 C8 H24 SINGLE n 1.082 0.0130 0.941 0.0168 -EB6 C H25 SINGLE n 1.082 0.0130 0.941 0.0168 -EB6 C3 H26 SINGLE n 1.082 0.0130 0.943 0.0180 -EB6 C1 H27 SINGLE n 1.082 0.0130 0.943 0.0180 +EB6 C13 C14 SINGLE n 1.519 0.0117 1.519 0.0117 +EB6 C14 O1 SINGLE n 1.330 0.0100 1.330 0.0100 +EB6 C14 O2 DOUBLE n 1.198 0.0100 1.198 0.0100 +EB6 O1 C17 SINGLE n 1.447 0.0133 1.447 0.0133 +EB6 C4 H1 SINGLE n 1.085 0.0150 0.942 0.0169 +EB6 C2 H2 SINGLE n 1.085 0.0150 0.944 0.0170 +EB6 O6 H3 SINGLE n 0.966 0.0059 0.858 0.0200 +EB6 C30 H4 SINGLE n 1.085 0.0150 0.950 0.0100 +EB6 C32 H5 SINGLE n 1.092 0.0100 0.971 0.0159 +EB6 C32 H6 SINGLE n 1.092 0.0100 0.971 0.0159 +EB6 C32 H7 SINGLE n 1.092 0.0100 0.971 0.0159 +EB6 C28 H8 SINGLE n 1.085 0.0150 0.943 0.0166 +EB6 C27 H9 SINGLE n 1.085 0.0150 0.938 0.0157 +EB6 C19 H10 SINGLE n 1.085 0.0150 0.942 0.0174 +EB6 C18 H11 SINGLE n 1.085 0.0150 0.944 0.0143 +EB6 C21 H12 SINGLE n 1.085 0.0150 0.942 0.0174 +EB6 C22 H13 SINGLE n 1.085 0.0150 0.944 0.0143 +EB6 C15 H14 SINGLE n 1.092 0.0100 0.979 0.0110 +EB6 C15 H15 SINGLE n 1.092 0.0100 0.979 0.0110 +EB6 C13 H16 SINGLE n 1.092 0.0100 1.000 0.0100 +EB6 C17 H17 SINGLE n 1.092 0.0100 0.971 0.0163 +EB6 C17 H18 SINGLE n 1.092 0.0100 0.971 0.0163 +EB6 C17 H19 SINGLE n 1.092 0.0100 0.971 0.0163 +EB6 N H20 SINGLE n 1.013 0.0120 0.877 0.0200 +EB6 C11 H21 SINGLE n 1.085 0.0150 0.942 0.0189 +EB6 C10 H22 SINGLE n 1.085 0.0150 0.943 0.0182 +EB6 C9 H23 SINGLE n 1.085 0.0150 0.943 0.0175 +EB6 C8 H24 SINGLE n 1.085 0.0150 0.942 0.0169 +EB6 C H25 SINGLE n 1.085 0.0150 0.942 0.0169 +EB6 C3 H26 SINGLE n 1.085 0.0150 0.943 0.0175 +EB6 C1 H27 SINGLE n 1.085 0.0150 0.943 0.0175 loop_ _chem_comp_angle.comp_id @@ -177,120 +251,120 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -EB6 C3 C4 C5 120.306 1.50 -EB6 C3 C4 H1 119.803 1.50 -EB6 C5 C4 H1 119.891 1.50 -EB6 C1 C2 C3 119.940 1.50 -EB6 C1 C2 H2 120.030 1.50 -EB6 C3 C2 H2 120.030 1.50 -EB6 O4 C23 C24 119.211 3.00 -EB6 O4 C23 O3 125.628 1.68 -EB6 C24 C23 O3 115.161 3.00 +EB6 C3 C4 C5 120.285 1.50 +EB6 C3 C4 H1 119.817 1.50 +EB6 C5 C4 H1 119.898 1.50 +EB6 C1 C2 C3 119.929 1.50 +EB6 C1 C2 H2 120.036 1.50 +EB6 C3 C2 H2 120.036 1.50 +EB6 O4 C23 C24 122.549 2.95 +EB6 O4 C23 O3 124.085 1.50 +EB6 C24 C23 O3 113.366 3.00 EB6 C25 C24 C23 180.000 3.00 -EB6 C26 C25 C24 176.823 1.86 -EB6 C31 C26 C27 119.471 1.50 -EB6 C31 C26 C25 120.003 1.50 -EB6 C27 C26 C25 120.526 1.50 -EB6 C30 C31 O6 120.084 3.00 -EB6 C30 C31 C26 119.833 1.50 -EB6 O6 C31 C26 120.084 3.00 -EB6 C31 O6 H3 120.000 3.00 -EB6 C29 C30 C31 119.835 1.50 -EB6 C29 C30 H4 120.264 1.50 -EB6 C31 C30 H4 119.901 1.50 -EB6 O5 C29 C30 119.398 3.00 -EB6 O5 C29 C28 119.758 3.00 -EB6 C30 C29 C28 120.843 1.50 -EB6 C29 O5 C32 117.529 1.50 -EB6 O5 C32 H5 109.428 1.50 -EB6 O5 C32 H6 109.428 1.50 -EB6 O5 C32 H7 109.428 1.50 -EB6 H5 C32 H6 109.509 1.50 -EB6 H5 C32 H7 109.509 1.50 -EB6 H6 C32 H7 109.509 1.50 -EB6 C29 C28 C27 119.909 1.50 -EB6 C29 C28 H8 120.027 1.50 -EB6 C27 C28 H8 120.064 1.50 -EB6 C28 C27 C26 120.109 1.50 -EB6 C28 C27 H9 119.685 1.50 -EB6 C26 C27 H9 120.206 1.50 -EB6 C23 O3 C20 117.510 1.96 -EB6 O3 C20 C19 120.089 2.19 -EB6 O3 C20 C21 120.089 2.19 -EB6 C19 C20 C21 119.823 1.50 -EB6 C20 C19 C18 119.690 1.50 -EB6 C20 C19 H10 120.137 1.50 -EB6 C18 C19 H10 120.174 1.50 -EB6 C19 C18 C16 121.479 1.50 -EB6 C19 C18 H11 119.207 1.50 -EB6 C16 C18 H11 119.314 1.50 -EB6 C20 C21 C22 119.690 1.50 -EB6 C20 C21 H12 120.137 1.50 -EB6 C22 C21 H12 120.174 1.50 -EB6 C21 C22 C16 121.479 1.50 -EB6 C21 C22 H13 119.207 1.50 -EB6 C16 C22 H13 119.314 1.50 -EB6 C18 C16 C22 117.841 1.50 -EB6 C18 C16 C15 121.080 1.50 -EB6 C22 C16 C15 121.080 1.50 -EB6 C16 C15 C13 113.369 1.50 -EB6 C16 C15 H14 108.862 1.50 -EB6 C16 C15 H15 108.862 1.50 +EB6 C26 C25 C24 180.000 3.00 +EB6 C31 C26 C27 119.669 1.50 +EB6 C31 C26 C25 120.030 3.00 +EB6 C27 C26 C25 120.302 1.67 +EB6 C30 C31 O6 119.044 3.00 +EB6 C30 C31 C26 119.885 1.50 +EB6 O6 C31 C26 121.071 3.00 +EB6 C31 O6 H3 108.427 3.00 +EB6 C29 C30 C31 119.682 1.50 +EB6 C29 C30 H4 120.356 1.50 +EB6 C31 C30 H4 119.962 1.50 +EB6 O5 C29 C30 119.336 3.00 +EB6 O5 C29 C28 119.906 3.00 +EB6 C30 C29 C28 120.758 1.50 +EB6 C29 O5 C32 117.513 1.50 +EB6 O5 C32 H5 109.437 1.50 +EB6 O5 C32 H6 109.437 1.50 +EB6 O5 C32 H7 109.437 1.50 +EB6 H5 C32 H6 109.501 1.55 +EB6 H5 C32 H7 109.501 1.55 +EB6 H6 C32 H7 109.501 1.55 +EB6 C29 C28 C27 119.834 1.50 +EB6 C29 C28 H8 120.059 1.50 +EB6 C27 C28 H8 120.107 1.50 +EB6 C28 C27 C26 120.173 1.50 +EB6 C28 C27 H9 119.688 1.50 +EB6 C26 C27 H9 120.139 1.50 +EB6 C23 O3 C20 117.642 1.50 +EB6 O3 C20 C19 120.091 3.00 +EB6 O3 C20 C21 120.091 3.00 +EB6 C19 C20 C21 119.817 1.50 +EB6 C20 C19 C18 119.677 1.50 +EB6 C20 C19 H10 120.138 1.50 +EB6 C18 C19 H10 120.186 1.50 +EB6 C19 C18 C16 121.473 1.50 +EB6 C19 C18 H11 119.203 1.50 +EB6 C16 C18 H11 119.324 1.50 +EB6 C20 C21 C22 119.677 1.50 +EB6 C20 C21 H12 120.138 1.50 +EB6 C22 C21 H12 120.186 1.50 +EB6 C21 C22 C16 121.473 1.50 +EB6 C21 C22 H13 119.203 1.50 +EB6 C16 C22 H13 119.324 1.50 +EB6 C18 C16 C22 117.884 1.50 +EB6 C18 C16 C15 121.058 1.50 +EB6 C22 C16 C15 121.058 1.50 +EB6 C16 C15 C13 113.369 2.21 +EB6 C16 C15 H14 108.859 1.50 +EB6 C16 C15 H15 108.859 1.50 EB6 C13 C15 H14 108.871 1.50 EB6 C13 C15 H15 108.871 1.50 -EB6 H14 C15 H15 107.782 1.50 -EB6 N C13 C15 109.192 1.50 -EB6 N C13 C14 110.435 1.50 -EB6 N C13 H16 109.268 1.50 -EB6 C15 C13 C14 110.454 1.88 +EB6 H14 C15 H15 107.843 2.16 +EB6 N C13 C15 109.244 1.50 +EB6 N C13 C14 110.045 1.50 +EB6 N C13 H16 109.160 1.50 +EB6 C15 C13 C14 109.877 2.63 EB6 C15 C13 H16 109.239 1.50 -EB6 C14 C13 H16 107.912 1.50 -EB6 C13 C14 O1 111.401 1.52 -EB6 C13 C14 O2 124.656 2.03 -EB6 O1 C14 O2 123.942 1.50 -EB6 C14 O1 C17 116.120 1.50 -EB6 O1 C17 H17 109.367 1.50 -EB6 O1 C17 H18 109.367 1.50 -EB6 O1 C17 H19 109.367 1.50 -EB6 H17 C17 H18 109.532 1.53 -EB6 H17 C17 H19 109.532 1.53 -EB6 H18 C17 H19 109.532 1.53 -EB6 C12 N C13 121.804 2.30 -EB6 C12 N H20 118.785 2.04 -EB6 C13 N H20 119.411 1.50 -EB6 C7 C12 N 120.763 1.50 -EB6 C7 C12 C11 118.861 1.50 -EB6 N C12 C11 120.376 1.76 -EB6 C12 C11 C10 120.267 1.50 -EB6 C12 C11 H21 119.728 1.50 -EB6 C10 C11 H21 120.004 1.50 -EB6 C9 C10 C11 120.548 1.50 -EB6 C9 C10 H22 119.867 1.50 -EB6 C11 C10 H22 119.585 1.50 -EB6 C8 C9 C10 120.222 1.50 -EB6 C8 C9 H23 119.844 1.50 -EB6 C10 C9 H23 119.934 1.50 -EB6 C7 C8 C9 121.591 1.50 -EB6 C7 C8 H24 119.030 1.50 -EB6 C9 C8 H24 119.379 1.50 -EB6 C6 C7 C8 119.273 1.50 -EB6 C6 C7 C12 122.217 1.50 -EB6 C8 C7 C12 118.510 1.50 -EB6 C5 C6 O 119.711 1.50 -EB6 C5 C6 C7 119.850 1.50 -EB6 O C6 C7 120.440 1.72 -EB6 C C5 C4 119.002 1.50 -EB6 C C5 C6 120.499 2.06 -EB6 C4 C5 C6 120.499 2.06 -EB6 C1 C C5 120.306 1.50 -EB6 C1 C H25 119.803 1.50 -EB6 C5 C H25 119.891 1.50 -EB6 C2 C3 C4 120.223 1.50 -EB6 C2 C3 H26 119.934 1.50 -EB6 C4 C3 H26 119.843 1.50 -EB6 C2 C1 C 120.223 1.50 -EB6 C2 C1 H27 119.934 1.50 -EB6 C C1 H27 119.843 1.50 +EB6 C14 C13 H16 108.866 3.00 +EB6 C13 C14 O1 112.921 2.79 +EB6 C13 C14 O2 121.561 3.00 +EB6 O1 C14 O2 125.517 1.50 +EB6 C14 O1 C17 116.024 2.65 +EB6 O1 C17 H17 109.391 1.50 +EB6 O1 C17 H18 109.391 1.50 +EB6 O1 C17 H19 109.391 1.50 +EB6 H17 C17 H18 109.526 2.98 +EB6 H17 C17 H19 109.526 2.98 +EB6 H18 C17 H19 109.526 2.98 +EB6 C12 N C13 124.570 3.00 +EB6 C12 N H20 114.588 3.00 +EB6 C13 N H20 120.842 1.50 +EB6 C7 C12 N 121.161 1.88 +EB6 C7 C12 C11 118.941 1.50 +EB6 N C12 C11 119.898 1.50 +EB6 C12 C11 C10 120.232 1.50 +EB6 C12 C11 H21 119.734 1.50 +EB6 C10 C11 H21 120.033 1.50 +EB6 C9 C10 C11 120.523 1.50 +EB6 C9 C10 H22 119.890 1.50 +EB6 C11 C10 H22 119.587 1.50 +EB6 C8 C9 C10 120.228 1.50 +EB6 C8 C9 H23 119.831 1.50 +EB6 C10 C9 H23 119.941 1.50 +EB6 C7 C8 C9 121.438 1.50 +EB6 C7 C8 H24 119.114 1.50 +EB6 C9 C8 H24 119.448 1.50 +EB6 C6 C7 C8 119.266 1.50 +EB6 C6 C7 C12 122.089 1.50 +EB6 C8 C7 C12 118.638 2.03 +EB6 C5 C6 O 119.746 1.66 +EB6 C5 C6 C7 119.826 1.50 +EB6 O C6 C7 120.427 3.00 +EB6 C C5 C4 119.028 1.50 +EB6 C C5 C6 120.486 3.00 +EB6 C4 C5 C6 120.486 3.00 +EB6 C1 C C5 120.285 1.50 +EB6 C1 C H25 119.817 1.50 +EB6 C5 C H25 119.898 1.50 +EB6 C2 C3 C4 120.236 1.50 +EB6 C2 C3 H26 119.937 1.50 +EB6 C4 C3 H26 119.827 1.50 +EB6 C2 C1 C 120.236 1.50 +EB6 C2 C1 H27 119.937 1.50 +EB6 C C1 H27 119.827 1.50 loop_ _chem_comp_tor.comp_id @@ -302,47 +376,44 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -EB6 const_86 C3 C4 C5 C6 180.000 10.0 2 -EB6 const_41 C2 C3 C4 C5 0.000 10.0 2 -EB6 sp2_sp2_1 C30 C29 O5 C32 180.000 5.0 2 -EB6 const_74 C27 C28 C29 O5 180.000 10.0 2 -EB6 sp3_sp3_2 H5 C32 O5 C29 -60.000 10.0 3 -EB6 const_77 C26 C27 C28 C29 0.000 10.0 2 -EB6 sp2_sp2_7 C19 C20 O3 C23 180.000 5.0 2 -EB6 const_22 C18 C19 C20 O3 180.000 10.0 2 -EB6 const_91 O3 C20 C21 C22 180.000 10.0 2 -EB6 const_25 C16 C18 C19 C20 0.000 10.0 2 -EB6 const_31 C15 C16 C18 C19 180.000 10.0 2 -EB6 const_37 C20 C21 C22 C16 0.000 10.0 2 -EB6 const_45 C1 C2 C3 C4 0.000 10.0 2 -EB6 const_49 C C1 C2 C3 0.000 10.0 2 -EB6 const_35 C15 C16 C22 C21 180.000 10.0 2 -EB6 sp2_sp3_2 C18 C16 C15 C13 -90.000 10.0 6 -EB6 sp3_sp3_5 N C13 C15 C16 180.000 10.0 3 -EB6 sp2_sp3_13 O1 C14 C13 N 0.000 10.0 6 -EB6 sp2_sp3_7 C12 N C13 C15 0.000 10.0 6 -EB6 sp2_sp2_21 C13 C14 O1 C17 180.000 5.0 2 -EB6 sp3_sp3_15 H17 C17 O1 C14 -60.000 10.0 3 -EB6 sp2_sp2_17 C7 C12 N C13 180.000 5.0 2 -EB6 const_94 C10 C11 C12 N 180.000 10.0 2 -EB6 const_sp2_sp2_4 N C12 C7 C6 0.000 5.0 2 -EB6 const_17 C9 C10 C11 C12 0.000 10.0 2 -EB6 const_13 C11 C10 C9 C8 0.000 10.0 2 -EB6 const_sp2_sp2_9 C7 C8 C9 C10 0.000 5.0 2 -EB6 const_sp2_sp2_7 C6 C7 C8 C9 180.000 5.0 2 -EB6 sp2_sp2_15 O C6 C7 C8 0.000 5.0 2 -EB6 sp2_sp2_10 C C5 C6 O 0.000 5.0 2 -EB6 const_58 C1 C C5 C6 180.000 10.0 2 -EB6 const_53 C5 C C1 C2 0.000 10.0 2 -EB6 sp2_sp2_5 O4 C23 O3 C20 180.000 5.0 2 -EB6 other_tor_4 C25 C24 C23 O4 90.000 10.0 1 -EB6 other_tor_3 C23 C24 C25 C26 180.000 10.0 1 -EB6 other_tor_1 C24 C25 C26 C31 90.000 10.0 1 -EB6 const_83 C25 C26 C27 C28 180.000 10.0 2 -EB6 const_64 C25 C26 C31 O6 0.000 10.0 2 -EB6 sp2_sp2_3 C30 C31 O6 H3 180.000 5.0 2 -EB6 const_66 C29 C30 C31 O6 180.000 10.0 2 -EB6 const_71 O5 C29 C30 C31 180.000 10.0 2 +EB6 const_0 C3 C4 C5 C6 180.000 0.0 1 +EB6 const_1 C2 C3 C4 C5 0.000 0.0 1 +EB6 sp2_sp2_1 C30 C29 O5 C32 180.000 5.0 2 +EB6 const_2 C27 C28 C29 O5 180.000 0.0 1 +EB6 sp2_sp3_1 H5 C32 O5 C29 -60.000 20.0 3 +EB6 const_3 C26 C27 C28 C29 0.000 0.0 1 +EB6 sp2_sp2_2 C19 C20 O3 C23 180.000 5.0 2 +EB6 const_4 C18 C19 C20 O3 180.000 0.0 1 +EB6 const_5 O3 C20 C21 C22 180.000 0.0 1 +EB6 const_6 C16 C18 C19 C20 0.000 0.0 1 +EB6 const_7 C15 C16 C18 C19 180.000 0.0 1 +EB6 const_8 C20 C21 C22 C16 0.000 0.0 1 +EB6 const_9 C1 C2 C3 C4 0.000 0.0 1 +EB6 const_10 C C1 C2 C3 0.000 0.0 1 +EB6 const_11 C15 C16 C22 C21 180.000 0.0 1 +EB6 sp2_sp3_2 C18 C16 C15 C13 -90.000 20.0 6 +EB6 sp3_sp3_1 N C13 C15 C16 180.000 10.0 3 +EB6 sp2_sp3_3 O1 C14 C13 N 0.000 20.0 6 +EB6 sp2_sp3_4 C12 N C13 C15 0.000 20.0 6 +EB6 sp2_sp2_3 C13 C14 O1 C17 180.000 5.0 2 +EB6 sp2_sp3_5 H17 C17 O1 C14 -60.000 20.0 3 +EB6 sp2_sp2_4 C7 C12 N C13 180.000 5.0 2 +EB6 const_12 C10 C11 C12 N 180.000 0.0 1 +EB6 const_13 N C12 C7 C6 0.000 0.0 1 +EB6 const_14 C9 C10 C11 C12 0.000 0.0 1 +EB6 const_15 C11 C10 C9 C8 0.000 0.0 1 +EB6 const_16 C7 C8 C9 C10 0.000 0.0 1 +EB6 const_17 C6 C7 C8 C9 180.000 0.0 1 +EB6 sp2_sp2_5 O C6 C7 C8 0.000 5.0 2 +EB6 sp2_sp2_6 C C5 C6 O 0.000 5.0 2 +EB6 const_18 C1 C C5 C6 180.000 0.0 1 +EB6 const_19 C5 C C1 C2 0.000 0.0 1 +EB6 sp2_sp2_7 O4 C23 O3 C20 180.000 5.0 2 +EB6 const_20 C25 C26 C27 C28 180.000 0.0 1 +EB6 const_21 C25 C26 C31 O6 0.000 0.0 1 +EB6 sp2_sp2_8 C30 C31 O6 H3 180.000 5.0 2 +EB6 const_22 C29 C30 C31 O6 180.000 0.0 1 +EB6 const_23 O5 C29 C30 C31 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -359,15 +430,15 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -EB6 plan-1 C 0.020 -EB6 plan-1 C1 0.020 -EB6 plan-1 C2 0.020 -EB6 plan-1 C3 0.020 -EB6 plan-1 C4 0.020 -EB6 plan-1 C5 0.020 -EB6 plan-1 C6 0.020 -EB6 plan-1 H1 0.020 -EB6 plan-1 H2 0.020 +EB6 plan-1 C 0.020 +EB6 plan-1 C1 0.020 +EB6 plan-1 C2 0.020 +EB6 plan-1 C3 0.020 +EB6 plan-1 C4 0.020 +EB6 plan-1 C5 0.020 +EB6 plan-1 C6 0.020 +EB6 plan-1 H1 0.020 +EB6 plan-1 H2 0.020 EB6 plan-1 H25 0.020 EB6 plan-1 H26 0.020 EB6 plan-1 H27 0.020 @@ -378,11 +449,11 @@ EB6 plan-2 C28 0.020 EB6 plan-2 C29 0.020 EB6 plan-2 C30 0.020 EB6 plan-2 C31 0.020 -EB6 plan-2 H4 0.020 -EB6 plan-2 H8 0.020 -EB6 plan-2 H9 0.020 -EB6 plan-2 O5 0.020 -EB6 plan-2 O6 0.020 +EB6 plan-2 H4 0.020 +EB6 plan-2 H8 0.020 +EB6 plan-2 H9 0.020 +EB6 plan-2 O5 0.020 +EB6 plan-2 O6 0.020 EB6 plan-3 C15 0.020 EB6 plan-3 C16 0.020 EB6 plan-3 C18 0.020 @@ -394,35 +465,65 @@ EB6 plan-3 H10 0.020 EB6 plan-3 H11 0.020 EB6 plan-3 H12 0.020 EB6 plan-3 H13 0.020 -EB6 plan-3 O3 0.020 +EB6 plan-3 O3 0.020 EB6 plan-4 C10 0.020 EB6 plan-4 C11 0.020 EB6 plan-4 C12 0.020 -EB6 plan-4 C6 0.020 -EB6 plan-4 C7 0.020 -EB6 plan-4 C8 0.020 -EB6 plan-4 C9 0.020 +EB6 plan-4 C6 0.020 +EB6 plan-4 C7 0.020 +EB6 plan-4 C8 0.020 +EB6 plan-4 C9 0.020 EB6 plan-4 H21 0.020 EB6 plan-4 H22 0.020 EB6 plan-4 H23 0.020 EB6 plan-4 H24 0.020 -EB6 plan-4 N 0.020 +EB6 plan-4 N 0.020 EB6 plan-5 C23 0.020 EB6 plan-5 C24 0.020 -EB6 plan-5 O3 0.020 -EB6 plan-5 O4 0.020 +EB6 plan-5 O3 0.020 +EB6 plan-5 O4 0.020 EB6 plan-6 C13 0.020 EB6 plan-6 C14 0.020 -EB6 plan-6 O1 0.020 -EB6 plan-6 O2 0.020 +EB6 plan-6 O1 0.020 +EB6 plan-6 O2 0.020 EB6 plan-7 C12 0.020 EB6 plan-7 C13 0.020 EB6 plan-7 H20 0.020 -EB6 plan-7 N 0.020 -EB6 plan-8 C5 0.020 -EB6 plan-8 C6 0.020 -EB6 plan-8 C7 0.020 -EB6 plan-8 O 0.020 +EB6 plan-7 N 0.020 +EB6 plan-8 C5 0.020 +EB6 plan-8 C6 0.020 +EB6 plan-8 C7 0.020 +EB6 plan-8 O 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +EB6 ring-1 C4 YES +EB6 ring-1 C2 YES +EB6 ring-1 C5 YES +EB6 ring-1 C YES +EB6 ring-1 C3 YES +EB6 ring-1 C1 YES +EB6 ring-2 C26 YES +EB6 ring-2 C31 YES +EB6 ring-2 C30 YES +EB6 ring-2 C29 YES +EB6 ring-2 C28 YES +EB6 ring-2 C27 YES +EB6 ring-3 C20 YES +EB6 ring-3 C19 YES +EB6 ring-3 C18 YES +EB6 ring-3 C21 YES +EB6 ring-3 C22 YES +EB6 ring-3 C16 YES +EB6 ring-4 C12 YES +EB6 ring-4 C11 YES +EB6 ring-4 C10 YES +EB6 ring-4 C9 YES +EB6 ring-4 C8 YES +EB6 ring-4 C7 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -430,19 +531,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -EB6 InChI InChI 1.03 InChI=1S/C33H27NO7/c1-39-26-18-14-23(30(35)21-26)15-19-31(36)41-25-16-12-22(13-17-25)20-29(33(38)40-2)34-28-11-7-6-10-27(28)32(37)24-8-4-3-5-9-24/h3-14,16-18,21,29,34-35H,20H2,1-2H3/t29-/m0/s1 -EB6 InChIKey InChI 1.03 CEHNFAIQCQNZKE-LJAQVGFWSA-N -EB6 SMILES_CANONICAL CACTVS 3.385 COC(=O)[C@H](Cc1ccc(OC(=O)C#Cc2ccc(OC)cc2O)cc1)Nc3ccccc3C(=O)c4ccccc4 -EB6 SMILES CACTVS 3.385 COC(=O)[CH](Cc1ccc(OC(=O)C#Cc2ccc(OC)cc2O)cc1)Nc3ccccc3C(=O)c4ccccc4 -EB6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 COc1ccc(c(c1)O)C#CC(=O)Oc2ccc(cc2)C[C@@H](C(=O)OC)Nc3ccccc3C(=O)c4ccccc4 -EB6 SMILES "OpenEye OEToolkits" 2.0.7 COc1ccc(c(c1)O)C#CC(=O)Oc2ccc(cc2)CC(C(=O)OC)Nc3ccccc3C(=O)c4ccccc4 +EB6 InChI InChI 1.03 "InChI=1S/C33H27NO7/c1-39-26-18-14-23(30(35)21-26)15-19-31(36)41-25-16-12-22(13-17-25)20-29(33(38)40-2)34-28-11-7-6-10-27(28)32(37)24-8-4-3-5-9-24/h3-14,16-18,21,29,34-35H,20H2,1-2H3/t29-/m0/s1" +EB6 InChIKey InChI 1.03 CEHNFAIQCQNZKE-LJAQVGFWSA-N +EB6 SMILES_CANONICAL CACTVS 3.385 "COC(=O)[C@H](Cc1ccc(OC(=O)C#Cc2ccc(OC)cc2O)cc1)Nc3ccccc3C(=O)c4ccccc4" +EB6 SMILES CACTVS 3.385 "COC(=O)[CH](Cc1ccc(OC(=O)C#Cc2ccc(OC)cc2O)cc1)Nc3ccccc3C(=O)c4ccccc4" +EB6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(c(c1)O)C#CC(=O)Oc2ccc(cc2)C[C@@H](C(=O)OC)Nc3ccccc3C(=O)c4ccccc4" +EB6 SMILES "OpenEye OEToolkits" 2.0.7 "COc1ccc(c(c1)O)C#CC(=O)Oc2ccc(cc2)CC(C(=O)OC)Nc3ccccc3C(=O)c4ccccc4" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -EB6 acedrg 243 "dictionary generator" -EB6 acedrg_database 11 "data source" -EB6 rdkit 2017.03.2 "Chemoinformatics tool" -EB6 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +EB6 acedrg 326 "dictionary generator" +EB6 acedrg_database 12 "data source" +EB6 rdkit 2023.03.3 "Chemoinformatics tool" +EB6 servalcat 0.4.120 'optimization tool' diff --git a/e/ED1.cif b/e/ED1.cif index bf7f0ea4f..c4b80844a 100644 --- a/e/ED1.cif +++ b/e/ED1.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,233 +7,340 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ED1 ED1 "3-{2'-[{[1-(tert-butoxycarbonyl)piperidin-4-yl]methyl}(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)sulfamoyl]biphenyl-3-yl}propanoic acid" NON-POLYMER 100 53 . -# +ED1 ED1 "3-{2'-[{[1-(tert-butoxycarbonyl)piperidin-4-yl]methyl}(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)sulfamoyl]biphenyl-3-yl}propanoic acid" NON-POLYMER 100 53 . + data_comp_ED1 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ED1 NAE N NSP 0 95.113 16.423 27.985 -ED1 CAK C CSP 0 96.194 16.616 28.326 -ED1 CBN C CR6 0 97.532 16.832 28.816 -ED1 CAQ C CR16 0 97.821 16.646 30.167 -ED1 CAU C CR16 0 99.104 16.853 30.635 -ED1 CAR C CR16 0 98.542 17.227 27.939 -ED1 CAV C CR16 0 99.824 17.436 28.408 -ED1 CBQ C CR6 0 100.142 17.249 29.768 -ED1 NBW N N 0 101.433 17.463 30.246 -ED1 CBH C CH2 0 102.567 16.754 29.668 -ED1 CBR C CR5 0 103.591 17.671 29.070 -ED1 NBY N NT 0 104.951 17.710 29.449 -ED1 CAA C CH3 0 105.620 16.886 30.454 -ED1 CAX C CR15 0 105.526 18.676 28.679 -ED1 NBJ N NRD5 0 104.667 19.247 27.862 -ED1 CAW C CR15 0 103.458 18.624 28.107 -ED1 CBF C CH2 0 101.698 18.379 31.368 -ED1 CBG C CH2 0 101.338 19.831 31.076 -ED1 NBX N NT 0 101.420 20.710 32.266 -ED1 CBI C CH2 0 102.198 21.960 32.086 -ED1 CBU C CH1 0 103.680 21.866 32.436 -ED1 CBB C CH2 0 104.481 21.090 31.394 -ED1 CBD C CH2 0 105.955 21.062 31.751 -ED1 NBV N NR6 0 106.162 20.487 33.084 -ED1 CBM C C 0 107.020 19.453 33.298 -ED1 OBK O O2 0 106.882 18.930 34.541 -ED1 CBZ C CT 0 107.500 17.658 34.996 -ED1 CAB C CH3 0 107.102 16.512 34.087 -ED1 CAD C CH3 0 106.932 17.459 36.383 -ED1 CAC C CH3 0 109.004 17.833 35.055 -ED1 OAG O O 0 107.788 19.044 32.452 -ED1 CBE C CH2 0 105.419 21.206 34.125 -ED1 CBC C CH2 0 103.935 21.250 33.811 -ED1 SCA S S3 0 100.140 20.768 33.287 -ED1 OAI O O 0 100.689 21.116 34.562 -ED1 OAH O O 0 99.409 19.544 33.163 -ED1 CBT C CR6 0 99.038 22.078 32.790 -ED1 CAT C CR16 0 99.077 22.530 31.469 -ED1 CAM C CR16 0 98.238 23.549 31.041 -ED1 CAL C CR16 0 97.338 24.126 31.910 -ED1 CAS C CR16 0 97.275 23.688 33.222 -ED1 CBS C CR6 0 98.112 22.666 33.682 -ED1 CBP C CR6 0 97.963 22.260 35.108 -ED1 CAY C CR16 0 97.490 20.986 35.442 -ED1 CAP C CR16 0 98.285 23.129 36.149 -ED1 CAN C CR16 0 98.143 22.735 37.471 -ED1 CAO C CR16 0 97.676 21.463 37.767 -ED1 CBO C CR6 0 97.344 20.569 36.756 -ED1 CBA C CH2 0 96.837 19.181 37.067 -ED1 CAZ C CH2 0 97.809 18.076 36.684 -ED1 CBL C C 0 99.055 18.019 37.552 -ED1 OAF O O 0 100.009 18.769 37.263 -ED1 OAJ O OC -1 99.067 17.225 38.513 -ED1 HAQ H H 0 97.146 16.379 30.766 -ED1 HAU H H 0 99.292 16.726 31.548 -ED1 HAR H H 0 98.356 17.355 27.026 -ED1 HAV H H 0 100.501 17.701 27.810 -ED1 HBH H H 0 102.254 16.147 28.979 -ED1 HBHA H H 0 102.984 16.218 30.360 -ED1 HAA H H 0 106.577 17.026 30.399 -ED1 HAAA H H 0 105.418 15.952 30.291 -ED1 HAAB H H 0 105.306 17.136 31.336 -ED1 HAX H H 0 106.438 18.902 28.732 -ED1 HAW H H 0 102.656 18.834 27.659 -ED1 HBF H H 0 102.649 18.330 31.607 -ED1 HBFA H H 0 101.190 18.070 32.147 -ED1 HBG H H 0 100.425 19.872 30.717 -ED1 HBGA H H 0 101.944 20.166 30.381 -ED1 HBI H H 0 101.800 22.668 32.651 -ED1 HBIA H H 0 102.117 22.256 31.145 -ED1 HBU H H 0 104.041 22.784 32.456 -ED1 HBB H H 0 104.147 20.174 31.341 -ED1 HBBA H H 0 104.367 21.507 30.518 -ED1 HBD H H 0 106.310 21.979 31.736 -ED1 HBDA H H 0 106.440 20.543 31.073 -ED1 HAB H H 0 107.255 15.668 34.545 -ED1 HABA H H 0 107.632 16.537 33.273 -ED1 HABB H H 0 106.160 16.590 33.861 -ED1 HAD H H 0 107.296 16.645 36.768 -ED1 HADA H H 0 105.964 17.388 36.329 -ED1 HADB H H 0 107.170 18.217 36.943 -ED1 HAC H H 0 109.213 18.694 35.454 -ED1 HACA H H 0 109.377 17.792 34.160 -ED1 HACB H H 0 109.390 17.124 35.598 -ED1 HBE H H 0 105.762 22.125 34.186 -ED1 HBEA H H 0 105.551 20.782 35.000 -ED1 HBC H H 0 103.576 20.342 33.836 -ED1 HBCA H H 0 103.475 21.777 34.493 -ED1 HAT H H 0 99.681 22.152 30.863 -ED1 HAM H H 0 98.283 23.844 30.149 -ED1 HAL H H 0 96.768 24.816 31.613 -ED1 HAS H H 0 96.660 24.082 33.814 -ED1 HAY H H 0 97.272 20.383 34.749 -ED1 HAP H H 0 98.604 23.996 35.950 -ED1 HAN H H 0 98.364 23.332 38.169 -ED1 HAO H H 0 97.581 21.201 38.669 -ED1 HBA H H 0 95.993 19.039 36.588 -ED1 HBAA H H 0 96.649 19.118 38.027 -ED1 HAZ H H 0 98.086 18.200 35.757 -ED1 HAZA H H 0 97.353 17.216 36.745 +ED1 NAE NAE N NSP 0 96.400 15.636 26.871 +ED1 CAK CAK C CSP 0 97.340 15.932 27.451 +ED1 CBN CBN C CR6 0 98.522 16.306 28.183 +ED1 CAQ CAQ C CR16 0 98.440 16.616 29.534 +ED1 CAU CAU C CR16 0 99.568 16.984 30.235 +ED1 CAR CAR C CR16 0 99.756 16.361 27.547 +ED1 CAV CAV C CR16 0 100.887 16.725 28.245 +ED1 CBQ CBQ C CR6 0 100.851 17.016 29.632 +ED1 NBW NBW N NH0 0 102.034 17.429 30.367 +ED1 CBH CBH C CH2 0 103.410 16.892 30.053 +ED1 CBR CBR C CR5 0 104.373 17.856 29.409 +ED1 NBY NBY N NH0 0 105.743 17.738 29.409 +ED1 CAA CAA C CH3 0 106.558 16.688 30.010 +ED1 CAX CAX C CR15 0 106.235 18.801 28.731 +ED1 NBJ NBJ N N20 0 105.288 19.598 28.288 +ED1 CAW CAW C CR15 0 104.112 19.016 28.704 +ED1 CBF CBF C CH2 0 102.014 18.447 31.487 +ED1 CBG CBG C CH2 0 101.468 19.822 31.107 +ED1 NBX NBX N N30 0 101.396 20.805 32.220 +ED1 CBI CBI C CH2 0 102.051 22.155 32.035 +ED1 CBU CBU C CH1 0 103.550 22.284 32.460 +ED1 CBB CBB C CH2 0 104.526 21.769 31.396 +ED1 CBD CBD C CH2 0 105.959 21.653 31.900 +ED1 NBV NBV N NH0 0 105.979 20.973 33.202 +ED1 CBM CBM C C 0 106.534 19.738 33.376 +ED1 OBK OBK O O 0 106.153 19.189 34.556 +ED1 CBZ CBZ C CT 0 106.313 17.772 34.990 +ED1 CAB CAB C CH3 0 105.507 16.858 34.066 +ED1 CAD CAD C CH3 0 105.688 17.848 36.378 +ED1 CAC CAC C CH3 0 107.786 17.370 35.062 +ED1 OAG OAG O O 0 107.192 19.175 32.522 +ED1 CBE CBE C CH2 0 105.274 21.736 34.243 +ED1 CBC CBC C CH2 0 103.794 21.813 33.896 +ED1 SCA SCA S S3 0 100.079 20.735 33.281 +ED1 OAI OAI O O 0 100.580 21.210 34.527 +ED1 OAH OAH O O 0 99.529 19.422 33.218 +ED1 CBT CBT C CR6 0 98.769 21.838 32.785 +ED1 CAT CAT C CR16 0 98.717 22.227 31.447 +ED1 CAM CAM C CR16 0 97.741 23.103 31.011 +ED1 CAL CAL C CR16 0 96.816 23.596 31.893 +ED1 CAS CAS C CR16 0 96.864 23.220 33.219 +ED1 CBS CBS C CR6 0 97.871 22.381 33.728 +ED1 CBP CBP C CR6 0 97.752 22.001 35.195 +ED1 CAY CAY C CR16 0 97.571 20.664 35.568 +ED1 CAP CAP C CR16 0 97.600 22.962 36.197 +ED1 CAN CAN C CR16 0 97.449 22.598 37.523 +ED1 CAO CAO C CR16 0 97.343 21.266 37.871 +ED1 CBO CBO C CR6 0 97.414 20.267 36.900 +ED1 CBA CBA C CH2 0 97.291 18.801 37.266 +ED1 CAZ CAZ C CH2 0 98.555 17.963 37.090 +ED1 CBL CBL C C 0 99.688 18.422 37.993 +ED1 OAF OAF O O 0 100.522 19.225 37.521 +ED1 OAJ OAJ O OC -1 99.727 17.972 39.157 +ED1 HAQ HAQ H H 0 97.608 16.582 29.979 +ED1 HAU HAU H H 0 99.487 17.176 31.153 +ED1 HAR HAR H H 0 99.825 16.153 26.629 +ED1 HAV HAV H H 0 101.711 16.751 27.790 +ED1 HBH HBH H H 0 103.319 16.122 29.471 +ED1 HBHA HBHA H H 0 103.802 16.571 30.880 +ED1 HAA HAA H H 0 107.459 16.727 29.648 +ED1 HAAA HAAA H H 0 106.177 15.817 29.806 +ED1 HAAB HAAB H H 0 106.593 16.815 30.971 +ED1 HAX HAX H H 0 107.167 18.945 28.593 +ED1 HAW HAW H H 0 103.266 19.361 28.537 +ED1 HBF HBF H H 0 102.922 18.563 31.833 +ED1 HBFA HBFA H H 0 101.474 18.084 32.215 +ED1 HBG HBG H H 0 100.565 19.711 30.742 +ED1 HBGA HBGA H H 0 102.030 20.188 30.392 +ED1 HBI HBI H H 0 101.535 22.818 32.557 +ED1 HBIA HBIA H H 0 101.969 22.419 31.083 +ED1 HBU HBU H H 0 103.741 23.249 32.496 +ED1 HBB HBB H H 0 104.512 22.375 30.627 +ED1 HBBA HBBA H H 0 104.239 20.888 31.082 +ED1 HBD HBD H H 0 106.353 22.553 31.987 +ED1 HBDA HBDA H H 0 106.495 21.154 31.244 +ED1 HAB HAB H H 0 105.540 15.941 34.394 +ED1 HABA HABA H H 0 105.879 16.889 33.170 +ED1 HABB HABB H H 0 104.580 17.155 34.033 +ED1 HAD HAD H H 0 105.709 16.971 36.801 +ED1 HADA HADA H H 0 104.764 18.148 36.307 +ED1 HADB HADB H H 0 106.183 18.482 36.926 +ED1 HAC HAC H H 0 108.173 17.369 34.170 +ED1 HACA HACA H H 0 107.869 16.479 35.448 +ED1 HACB HACB H H 0 108.274 18.006 35.615 +ED1 HBE HBE H H 0 105.648 22.646 34.301 +ED1 HBEA HBEA H H 0 105.385 21.311 35.121 +ED1 HBC HBC H H 0 103.398 20.927 34.027 +ED1 HBCA HBCA H H 0 103.355 22.429 34.517 +ED1 HAT HAT H H 0 99.343 21.902 30.838 +ED1 HAM HAM H H 0 97.710 23.356 30.106 +ED1 HAL HAL H H 0 96.146 24.189 31.595 +ED1 HAS HAS H H 0 96.222 23.567 33.810 +ED1 HAY HAY H H 0 97.627 19.997 34.908 +ED1 HAP HAP H H 0 97.695 23.876 35.978 +ED1 HAN HAN H H 0 97.402 23.265 38.191 +ED1 HAO HAO H H 0 97.223 21.027 38.776 +ED1 HBA HBA H H 0 96.578 18.405 36.720 +ED1 HBAA HBAA H H 0 96.997 18.728 38.201 +ED1 HAZ HAZ H H 0 98.846 18.016 36.170 +ED1 HAZA HAZA H H 0 98.351 17.039 37.289 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ED1 NAE N(CC[6a]) +ED1 CAK C(C[6a]C[6a]2)(N) +ED1 CBN C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +ED1 CAQ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +ED1 CAU C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +ED1 CAR C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +ED1 CAV C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +ED1 CBQ C[6a](C[6a]C[6a]H)2(NCC){1|C<3>,2|H<1>} +ED1 NBW N(C[6a]C[6a]2)(CC[5a]HH)(CCHH) +ED1 CBH C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2 +ED1 CBR C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CHHN){1|H<1>} +ED1 NBY N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){1|H<1>} +ED1 CAA C(N[5a]C[5a]2)(H)3 +ED1 CAX C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +ED1 NBJ N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|C<4>} +ED1 CAW C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +ED1 CBF C(NC[6a]C)(CHHN)(H)2 +ED1 CBG C(CHHN)(NCS)(H)2 +ED1 NBX N(SC[6a]OO)(CC[6]HH)(CCHH) +ED1 CBI C(C[6]C[6]2H)(NCS)(H)2 +ED1 CBU C[6](C[6]C[6]HH)2(CHHN)(H){1|N<3>,4|H<1>} +ED1 CBB C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +ED1 CBD C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{2|C<4>,3|H<1>} +ED1 NBV N[6](C[6]C[6]HH)2(COO){1|C<4>,4|H<1>} +ED1 CBM C(N[6]C[6]2)(OC)(O) +ED1 OBK O(CN[6]O)(CC3) +ED1 CBZ C(CH3)3(OC) +ED1 CAB C(CCCO)(H)3 +ED1 CAD C(CCCO)(H)3 +ED1 CAC C(CCCO)(H)3 +ED1 OAG O(CN[6]O) +ED1 CBE C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{2|C<4>,3|H<1>} +ED1 CBC C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +ED1 SCA S(C[6a]C[6a]2)(NCC)(O)2 +ED1 OAI O(SC[6a]NO) +ED1 OAH O(SC[6a]NO) +ED1 CBT C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SNOO){2|H<1>,3|C<3>} +ED1 CAT C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +ED1 CAM C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|S<4>} +ED1 CAL C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +ED1 CAS C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|S<4>,3|C<3>} +ED1 CBS C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){3|C<3>,4|H<1>} +ED1 CBP C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<4>,1|S<4>,2|H<1>,3|C<3>} +ED1 CAY C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +ED1 CAP C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +ED1 CAN C[6a](C[6a]C[6a]H)2(H){1|C<4>,2|C<3>} +ED1 CAO C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +ED1 CBO C[6a](C[6a]C[6a]H)2(CCHH){1|H<1>,2|C<3>} +ED1 CBA C(C[6a]C[6a]2)(CCHH)(H)2 +ED1 CAZ C(CC[6a]HH)(COO)(H)2 +ED1 CBL C(CCHH)(O)2 +ED1 OAF O(CCO) +ED1 OAJ O(CCO) +ED1 HAQ H(C[6a]C[6a]2) +ED1 HAU H(C[6a]C[6a]2) +ED1 HAR H(C[6a]C[6a]2) +ED1 HAV H(C[6a]C[6a]2) +ED1 HBH H(CC[5a]HN) +ED1 HBHA H(CC[5a]HN) +ED1 HAA H(CN[5a]HH) +ED1 HAAA H(CN[5a]HH) +ED1 HAAB H(CN[5a]HH) +ED1 HAX H(C[5a]N[5a]2) +ED1 HAW H(C[5a]C[5a]N[5a]) +ED1 HBF H(CCHN) +ED1 HBFA H(CCHN) +ED1 HBG H(CCHN) +ED1 HBGA H(CCHN) +ED1 HBI H(CC[6]HN) +ED1 HBIA H(CC[6]HN) +ED1 HBU H(C[6]C[6]2C) +ED1 HBB H(C[6]C[6]2H) +ED1 HBBA H(C[6]C[6]2H) +ED1 HBD H(C[6]C[6]N[6]H) +ED1 HBDA H(C[6]C[6]N[6]H) +ED1 HAB H(CCHH) +ED1 HABA H(CCHH) +ED1 HABB H(CCHH) +ED1 HAD H(CCHH) +ED1 HADA H(CCHH) +ED1 HADB H(CCHH) +ED1 HAC H(CCHH) +ED1 HACA H(CCHH) +ED1 HACB H(CCHH) +ED1 HBE H(C[6]C[6]N[6]H) +ED1 HBEA H(C[6]C[6]N[6]H) +ED1 HBC H(C[6]C[6]2H) +ED1 HBCA H(C[6]C[6]2H) +ED1 HAT H(C[6a]C[6a]2) +ED1 HAM H(C[6a]C[6a]2) +ED1 HAL H(C[6a]C[6a]2) +ED1 HAS H(C[6a]C[6a]2) +ED1 HAY H(C[6a]C[6a]2) +ED1 HAP H(C[6a]C[6a]2) +ED1 HAN H(C[6a]C[6a]2) +ED1 HAO H(C[6a]C[6a]2) +ED1 HBA H(CC[6a]CH) +ED1 HBAA H(CC[6a]CH) +ED1 HAZ H(CCCH) +ED1 HAZA H(CCCH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ED1 NAE CAK TRIPLE n 1.149 0.0200 1.149 0.0200 -ED1 CAK CBN SINGLE n 1.441 0.0112 1.441 0.0112 -ED1 CBN CAR DOUBLE y 1.392 0.0100 1.392 0.0100 -ED1 CBN CAQ SINGLE y 1.392 0.0100 1.392 0.0100 -ED1 CAQ CAU DOUBLE y 1.377 0.0100 1.377 0.0100 -ED1 CAU CBQ SINGLE y 1.405 0.0100 1.405 0.0100 -ED1 CAR CAV SINGLE y 1.377 0.0100 1.377 0.0100 -ED1 CAV CBQ DOUBLE y 1.405 0.0100 1.405 0.0100 -ED1 CBQ NBW SINGLE n 1.387 0.0137 1.387 0.0137 -ED1 NBW CBH SINGLE n 1.453 0.0101 1.453 0.0101 -ED1 NBW CBF SINGLE n 1.464 0.0145 1.464 0.0145 -ED1 CBH CBR SINGLE n 1.496 0.0115 1.496 0.0115 -ED1 CBR CAW DOUBLE y 1.361 0.0117 1.361 0.0117 -ED1 CBR NBY SINGLE y 1.416 0.0200 1.416 0.0200 -ED1 NBY CAX SINGLE y 1.368 0.0147 1.368 0.0147 -ED1 NBY CAA SINGLE n 1.461 0.0100 1.461 0.0100 -ED1 CAX NBJ DOUBLE y 1.314 0.0110 1.314 0.0110 -ED1 NBJ CAW SINGLE y 1.379 0.0100 1.379 0.0100 -ED1 CBF CBG SINGLE n 1.517 0.0145 1.517 0.0145 -ED1 CBG NBX SINGLE n 1.475 0.0100 1.475 0.0100 -ED1 NBX CBI SINGLE n 1.475 0.0100 1.475 0.0100 -ED1 NBX SCA SINGLE n 1.627 0.0121 1.627 0.0121 -ED1 CBI CBU SINGLE n 1.524 0.0100 1.524 0.0100 -ED1 CBU CBB SINGLE n 1.527 0.0100 1.527 0.0100 -ED1 CBU CBC SINGLE n 1.527 0.0100 1.527 0.0100 -ED1 CBB CBD SINGLE n 1.516 0.0100 1.516 0.0100 -ED1 CBD NBV SINGLE n 1.458 0.0100 1.458 0.0100 -ED1 NBV CBM SINGLE n 1.350 0.0100 1.350 0.0100 -ED1 NBV CBE SINGLE n 1.458 0.0100 1.458 0.0100 -ED1 CBM OAG DOUBLE n 1.211 0.0100 1.211 0.0100 -ED1 CBM OBK SINGLE n 1.338 0.0159 1.338 0.0159 -ED1 OBK CBZ SINGLE n 1.479 0.0100 1.479 0.0100 -ED1 CBZ CAB SINGLE n 1.512 0.0110 1.512 0.0110 -ED1 CBZ CAC SINGLE n 1.512 0.0110 1.512 0.0110 -ED1 CBZ CAD SINGLE n 1.512 0.0110 1.512 0.0110 -ED1 CBE CBC SINGLE n 1.516 0.0100 1.516 0.0100 -ED1 SCA CBT SINGLE n 1.776 0.0100 1.776 0.0100 -ED1 SCA OAH DOUBLE n 1.431 0.0100 1.431 0.0100 -ED1 SCA OAI DOUBLE n 1.431 0.0100 1.431 0.0100 -ED1 CBT CAT DOUBLE y 1.388 0.0100 1.388 0.0100 -ED1 CBT CBS SINGLE y 1.405 0.0100 1.405 0.0100 -ED1 CAT CAM SINGLE y 1.383 0.0100 1.383 0.0100 -ED1 CAM CAL DOUBLE y 1.376 0.0100 1.376 0.0100 -ED1 CAL CAS SINGLE y 1.384 0.0100 1.384 0.0100 -ED1 CAS CBS DOUBLE y 1.396 0.0100 1.396 0.0100 -ED1 CBS CBP SINGLE n 1.488 0.0100 1.488 0.0100 -ED1 CBP CAP SINGLE y 1.392 0.0100 1.392 0.0100 -ED1 CBP CAY DOUBLE y 1.395 0.0100 1.395 0.0100 -ED1 CAY CBO SINGLE y 1.382 0.0100 1.382 0.0100 -ED1 CAP CAN DOUBLE y 1.379 0.0184 1.379 0.0184 -ED1 CAN CAO SINGLE y 1.383 0.0105 1.383 0.0105 -ED1 CAO CBO DOUBLE y 1.385 0.0110 1.385 0.0110 -ED1 CBO CBA SINGLE n 1.509 0.0100 1.509 0.0100 -ED1 CBA CAZ SINGLE n 1.519 0.0161 1.519 0.0161 -ED1 CAZ CBL SINGLE n 1.519 0.0109 1.519 0.0109 -ED1 CBL OAF DOUBLE n 1.247 0.0187 1.247 0.0187 -ED1 CBL OAJ SINGLE n 1.247 0.0187 1.247 0.0187 -ED1 CAQ HAQ SINGLE n 1.082 0.0130 0.941 0.0168 -ED1 CAU HAU SINGLE n 1.082 0.0130 0.941 0.0138 -ED1 CAR HAR SINGLE n 1.082 0.0130 0.941 0.0168 -ED1 CAV HAV SINGLE n 1.082 0.0130 0.941 0.0138 -ED1 CBH HBH SINGLE n 1.089 0.0100 0.970 0.0100 -ED1 CBH HBHA SINGLE n 1.089 0.0100 0.970 0.0100 -ED1 CAA HAA SINGLE n 1.089 0.0100 0.969 0.0162 -ED1 CAA HAAA SINGLE n 1.089 0.0100 0.969 0.0162 -ED1 CAA HAAB SINGLE n 1.089 0.0100 0.969 0.0162 -ED1 CAX HAX SINGLE n 1.082 0.0130 0.941 0.0173 -ED1 CAW HAW SINGLE n 1.082 0.0130 0.942 0.0176 -ED1 CBF HBF SINGLE n 1.089 0.0100 0.982 0.0119 -ED1 CBF HBFA SINGLE n 1.089 0.0100 0.982 0.0119 -ED1 CBG HBG SINGLE n 1.089 0.0100 0.982 0.0162 -ED1 CBG HBGA SINGLE n 1.089 0.0100 0.982 0.0162 -ED1 CBI HBI SINGLE n 1.089 0.0100 0.990 0.0100 -ED1 CBI HBIA SINGLE n 1.089 0.0100 0.990 0.0100 -ED1 CBU HBU SINGLE n 1.089 0.0100 0.986 0.0200 -ED1 CBB HBB SINGLE n 1.089 0.0100 0.977 0.0102 -ED1 CBB HBBA SINGLE n 1.089 0.0100 0.977 0.0102 -ED1 CBD HBD SINGLE n 1.089 0.0100 0.983 0.0147 -ED1 CBD HBDA SINGLE n 1.089 0.0100 0.983 0.0147 -ED1 CAB HAB SINGLE n 1.089 0.0100 0.972 0.0148 -ED1 CAB HABA SINGLE n 1.089 0.0100 0.972 0.0148 -ED1 CAB HABB SINGLE n 1.089 0.0100 0.972 0.0148 -ED1 CAD HAD SINGLE n 1.089 0.0100 0.972 0.0148 -ED1 CAD HADA SINGLE n 1.089 0.0100 0.972 0.0148 -ED1 CAD HADB SINGLE n 1.089 0.0100 0.972 0.0148 -ED1 CAC HAC SINGLE n 1.089 0.0100 0.972 0.0148 -ED1 CAC HACA SINGLE n 1.089 0.0100 0.972 0.0148 -ED1 CAC HACB SINGLE n 1.089 0.0100 0.972 0.0148 -ED1 CBE HBE SINGLE n 1.089 0.0100 0.983 0.0147 -ED1 CBE HBEA SINGLE n 1.089 0.0100 0.983 0.0147 -ED1 CBC HBC SINGLE n 1.089 0.0100 0.977 0.0102 -ED1 CBC HBCA SINGLE n 1.089 0.0100 0.977 0.0102 -ED1 CAT HAT SINGLE n 1.082 0.0130 0.937 0.0111 -ED1 CAM HAM SINGLE n 1.082 0.0130 0.940 0.0176 -ED1 CAL HAL SINGLE n 1.082 0.0130 0.943 0.0180 -ED1 CAS HAS SINGLE n 1.082 0.0130 0.941 0.0100 -ED1 CAY HAY SINGLE n 1.082 0.0130 0.944 0.0200 -ED1 CAP HAP SINGLE n 1.082 0.0130 0.945 0.0170 -ED1 CAN HAN SINGLE n 1.082 0.0130 0.945 0.0184 -ED1 CAO HAO SINGLE n 1.082 0.0130 0.944 0.0174 -ED1 CBA HBA SINGLE n 1.089 0.0100 0.981 0.0169 -ED1 CBA HBAA SINGLE n 1.089 0.0100 0.981 0.0169 -ED1 CAZ HAZ SINGLE n 1.089 0.0100 0.975 0.0139 -ED1 CAZ HAZA SINGLE n 1.089 0.0100 0.975 0.0139 +ED1 NAE CAK TRIPLE n 1.143 0.0104 1.143 0.0104 +ED1 CAK CBN SINGLE n 1.440 0.0107 1.440 0.0107 +ED1 CBN CAR DOUBLE y 1.392 0.0100 1.392 0.0100 +ED1 CBN CAQ SINGLE y 1.392 0.0100 1.392 0.0100 +ED1 CAQ CAU DOUBLE y 1.377 0.0100 1.377 0.0100 +ED1 CAU CBQ SINGLE y 1.405 0.0126 1.405 0.0126 +ED1 CAR CAV SINGLE y 1.377 0.0100 1.377 0.0100 +ED1 CAV CBQ DOUBLE y 1.405 0.0126 1.405 0.0126 +ED1 CBQ NBW SINGLE n 1.377 0.0200 1.377 0.0200 +ED1 NBW CBH SINGLE n 1.463 0.0200 1.463 0.0200 +ED1 NBW CBF SINGLE n 1.466 0.0189 1.466 0.0189 +ED1 CBH CBR SINGLE n 1.500 0.0113 1.500 0.0113 +ED1 CBR CAW DOUBLE y 1.380 0.0200 1.380 0.0200 +ED1 CBR NBY SINGLE y 1.370 0.0111 1.370 0.0111 +ED1 NBY CAX SINGLE y 1.353 0.0100 1.353 0.0100 +ED1 NBY CAA SINGLE n 1.456 0.0100 1.456 0.0100 +ED1 CAX NBJ DOUBLE y 1.314 0.0100 1.314 0.0100 +ED1 NBJ CAW SINGLE y 1.377 0.0100 1.377 0.0100 +ED1 CBF CBG SINGLE n 1.521 0.0114 1.521 0.0114 +ED1 CBG NBX SINGLE n 1.475 0.0100 1.475 0.0100 +ED1 NBX CBI SINGLE n 1.479 0.0145 1.479 0.0145 +ED1 NBX SCA SINGLE n 1.643 0.0200 1.643 0.0200 +ED1 CBI CBU SINGLE n 1.521 0.0200 1.521 0.0200 +ED1 CBU CBB SINGLE n 1.520 0.0100 1.520 0.0100 +ED1 CBU CBC SINGLE n 1.520 0.0100 1.520 0.0100 +ED1 CBB CBD SINGLE n 1.518 0.0100 1.518 0.0100 +ED1 CBD NBV SINGLE n 1.459 0.0100 1.459 0.0100 +ED1 NBV CBM SINGLE n 1.351 0.0100 1.351 0.0100 +ED1 NBV CBE SINGLE n 1.459 0.0100 1.459 0.0100 +ED1 CBM OAG DOUBLE n 1.212 0.0100 1.212 0.0100 +ED1 CBM OBK SINGLE n 1.345 0.0100 1.345 0.0100 +ED1 OBK CBZ SINGLE n 1.479 0.0100 1.479 0.0100 +ED1 CBZ CAB SINGLE n 1.512 0.0126 1.512 0.0126 +ED1 CBZ CAC SINGLE n 1.512 0.0126 1.512 0.0126 +ED1 CBZ CAD SINGLE n 1.512 0.0126 1.512 0.0126 +ED1 CBE CBC SINGLE n 1.518 0.0100 1.518 0.0100 +ED1 SCA CBT SINGLE n 1.773 0.0100 1.773 0.0100 +ED1 SCA OAH DOUBLE n 1.426 0.0100 1.426 0.0100 +ED1 SCA OAI DOUBLE n 1.426 0.0100 1.426 0.0100 +ED1 CBT CAT DOUBLE y 1.389 0.0100 1.389 0.0100 +ED1 CBT CBS SINGLE y 1.399 0.0103 1.399 0.0103 +ED1 CAT CAM SINGLE y 1.384 0.0100 1.384 0.0100 +ED1 CAM CAL DOUBLE y 1.376 0.0117 1.376 0.0117 +ED1 CAL CAS SINGLE y 1.382 0.0100 1.382 0.0100 +ED1 CAS CBS DOUBLE y 1.399 0.0115 1.399 0.0115 +ED1 CBS CBP SINGLE n 1.490 0.0188 1.490 0.0188 +ED1 CBP CAP SINGLE y 1.393 0.0106 1.393 0.0106 +ED1 CBP CAY DOUBLE y 1.396 0.0100 1.396 0.0100 +ED1 CAY CBO SINGLE y 1.397 0.0100 1.397 0.0100 +ED1 CAP CAN DOUBLE y 1.384 0.0100 1.384 0.0100 +ED1 CAN CAO SINGLE y 1.383 0.0130 1.383 0.0130 +ED1 CAO CBO DOUBLE y 1.394 0.0100 1.394 0.0100 +ED1 CBO CBA SINGLE n 1.511 0.0110 1.511 0.0110 +ED1 CBA CAZ SINGLE n 1.518 0.0200 1.518 0.0200 +ED1 CAZ CBL SINGLE n 1.520 0.0100 1.520 0.0100 +ED1 CBL OAF DOUBLE n 1.249 0.0161 1.249 0.0161 +ED1 CBL OAJ SINGLE n 1.249 0.0161 1.249 0.0161 +ED1 CAQ HAQ SINGLE n 1.085 0.0150 0.944 0.0152 +ED1 CAU HAU SINGLE n 1.085 0.0150 0.942 0.0140 +ED1 CAR HAR SINGLE n 1.085 0.0150 0.944 0.0152 +ED1 CAV HAV SINGLE n 1.085 0.0150 0.942 0.0140 +ED1 CBH HBH SINGLE n 1.092 0.0100 0.970 0.0100 +ED1 CBH HBHA SINGLE n 1.092 0.0100 0.970 0.0100 +ED1 CAA HAA SINGLE n 1.092 0.0100 0.972 0.0165 +ED1 CAA HAAA SINGLE n 1.092 0.0100 0.972 0.0165 +ED1 CAA HAAB SINGLE n 1.092 0.0100 0.972 0.0165 +ED1 CAX HAX SINGLE n 1.085 0.0150 0.953 0.0200 +ED1 CAW HAW SINGLE n 1.085 0.0150 0.929 0.0143 +ED1 CBF HBF SINGLE n 1.092 0.0100 0.978 0.0140 +ED1 CBF HBFA SINGLE n 1.092 0.0100 0.978 0.0140 +ED1 CBG HBG SINGLE n 1.092 0.0100 0.981 0.0155 +ED1 CBG HBGA SINGLE n 1.092 0.0100 0.981 0.0155 +ED1 CBI HBI SINGLE n 1.092 0.0100 0.990 0.0100 +ED1 CBI HBIA SINGLE n 1.092 0.0100 0.990 0.0100 +ED1 CBU HBU SINGLE n 1.092 0.0100 0.984 0.0171 +ED1 CBB HBB SINGLE n 1.092 0.0100 0.979 0.0100 +ED1 CBB HBBA SINGLE n 1.092 0.0100 0.979 0.0100 +ED1 CBD HBD SINGLE n 1.092 0.0100 0.984 0.0154 +ED1 CBD HBDA SINGLE n 1.092 0.0100 0.984 0.0154 +ED1 CAB HAB SINGLE n 1.092 0.0100 0.972 0.0176 +ED1 CAB HABA SINGLE n 1.092 0.0100 0.972 0.0176 +ED1 CAB HABB SINGLE n 1.092 0.0100 0.972 0.0176 +ED1 CAD HAD SINGLE n 1.092 0.0100 0.972 0.0176 +ED1 CAD HADA SINGLE n 1.092 0.0100 0.972 0.0176 +ED1 CAD HADB SINGLE n 1.092 0.0100 0.972 0.0176 +ED1 CAC HAC SINGLE n 1.092 0.0100 0.972 0.0176 +ED1 CAC HACA SINGLE n 1.092 0.0100 0.972 0.0176 +ED1 CAC HACB SINGLE n 1.092 0.0100 0.972 0.0176 +ED1 CBE HBE SINGLE n 1.092 0.0100 0.984 0.0154 +ED1 CBE HBEA SINGLE n 1.092 0.0100 0.984 0.0154 +ED1 CBC HBC SINGLE n 1.092 0.0100 0.979 0.0100 +ED1 CBC HBCA SINGLE n 1.092 0.0100 0.979 0.0100 +ED1 CAT HAT SINGLE n 1.085 0.0150 0.937 0.0168 +ED1 CAM HAM SINGLE n 1.085 0.0150 0.940 0.0185 +ED1 CAL HAL SINGLE n 1.085 0.0150 0.943 0.0175 +ED1 CAS HAS SINGLE n 1.085 0.0150 0.940 0.0130 +ED1 CAY HAY SINGLE n 1.085 0.0150 0.943 0.0173 +ED1 CAP HAP SINGLE n 1.085 0.0150 0.945 0.0176 +ED1 CAN HAN SINGLE n 1.085 0.0150 0.945 0.0197 +ED1 CAO HAO SINGLE n 1.085 0.0150 0.944 0.0143 +ED1 CBA HBA SINGLE n 1.092 0.0100 0.982 0.0162 +ED1 CBA HBAA SINGLE n 1.092 0.0100 0.982 0.0162 +ED1 CAZ HAZ SINGLE n 1.092 0.0100 0.967 0.0187 +ED1 CAZ HAZA SINGLE n 1.092 0.0100 0.967 0.0187 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -242,192 +348,193 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ED1 NAE CAK CBN 177.968 1.50 -ED1 CAK CBN CAR 120.000 1.50 -ED1 CAK CBN CAQ 120.000 1.50 -ED1 CAR CBN CAQ 120.000 1.50 -ED1 CBN CAQ CAU 120.156 1.50 -ED1 CBN CAQ HAQ 120.303 1.50 -ED1 CAU CAQ HAQ 119.541 1.50 -ED1 CAQ CAU CBQ 120.984 1.50 -ED1 CAQ CAU HAU 119.744 1.50 -ED1 CBQ CAU HAU 119.272 1.50 -ED1 CBN CAR CAV 120.156 1.50 -ED1 CBN CAR HAR 120.303 1.50 -ED1 CAV CAR HAR 119.541 1.50 -ED1 CAR CAV CBQ 120.984 1.50 -ED1 CAR CAV HAV 119.744 1.50 -ED1 CBQ CAV HAV 119.272 1.50 -ED1 CAU CBQ CAV 117.721 1.50 -ED1 CAU CBQ NBW 121.140 1.50 -ED1 CAV CBQ NBW 121.140 1.50 -ED1 CBQ NBW CBH 120.510 1.50 -ED1 CBQ NBW CBF 122.040 1.50 -ED1 CBH NBW CBF 117.450 1.50 -ED1 NBW CBH CBR 112.347 2.26 -ED1 NBW CBH HBH 109.085 1.50 -ED1 NBW CBH HBHA 109.085 1.50 -ED1 CBR CBH HBH 108.975 1.50 -ED1 CBR CBH HBHA 108.975 1.50 -ED1 HBH CBH HBHA 107.774 1.50 -ED1 CBH CBR CAW 129.001 2.99 -ED1 CBH CBR NBY 123.469 1.50 -ED1 CAW CBR NBY 107.530 2.05 -ED1 CBR NBY CAX 108.641 1.96 -ED1 CBR NBY CAA 123.852 2.56 -ED1 CAX NBY CAA 124.795 3.00 -ED1 NBY CAA HAA 109.303 1.50 -ED1 NBY CAA HAAA 109.303 1.50 -ED1 NBY CAA HAAB 109.303 1.50 -ED1 HAA CAA HAAA 109.448 1.52 -ED1 HAA CAA HAAB 109.448 1.52 -ED1 HAAA CAA HAAB 109.448 1.52 -ED1 NBY CAX NBJ 113.063 1.50 -ED1 NBY CAX HAX 122.850 1.68 -ED1 NBJ CAX HAX 124.087 1.50 -ED1 CAX NBJ CAW 104.800 1.50 -ED1 CBR CAW NBJ 110.592 1.50 -ED1 CBR CAW HAW 125.213 1.50 -ED1 NBJ CAW HAW 124.195 2.11 -ED1 NBW CBF CBG 113.499 1.96 -ED1 NBW CBF HBF 108.897 1.50 -ED1 NBW CBF HBFA 108.897 1.50 -ED1 CBG CBF HBF 109.260 1.50 -ED1 CBG CBF HBFA 109.260 1.50 -ED1 HBF CBF HBFA 107.732 1.50 -ED1 CBF CBG NBX 112.826 2.32 -ED1 CBF CBG HBG 109.201 1.50 -ED1 CBF CBG HBGA 109.201 1.50 -ED1 NBX CBG HBG 109.008 1.50 -ED1 NBX CBG HBGA 109.008 1.50 -ED1 HBG CBG HBGA 107.973 1.50 -ED1 CBG NBX CBI 112.583 2.58 -ED1 CBG NBX SCA 117.775 1.76 -ED1 CBI NBX SCA 117.766 1.72 -ED1 NBX CBI CBU 113.555 1.50 -ED1 NBX CBI HBI 108.989 1.50 -ED1 NBX CBI HBIA 108.989 1.50 -ED1 CBU CBI HBI 109.001 1.50 -ED1 CBU CBI HBIA 109.001 1.50 -ED1 HBI CBI HBIA 108.244 1.51 -ED1 CBI CBU CBB 111.055 1.50 -ED1 CBI CBU CBC 111.055 1.50 -ED1 CBI CBU HBU 108.010 1.50 -ED1 CBB CBU CBC 109.460 1.50 -ED1 CBB CBU HBU 107.583 1.50 -ED1 CBC CBU HBU 107.583 1.50 -ED1 CBU CBB CBD 112.062 1.50 -ED1 CBU CBB HBB 109.229 1.50 -ED1 CBU CBB HBBA 109.229 1.50 -ED1 CBD CBB HBB 109.101 1.50 -ED1 CBD CBB HBBA 109.101 1.50 -ED1 HBB CBB HBBA 107.890 1.50 -ED1 CBB CBD NBV 110.764 1.50 -ED1 CBB CBD HBD 109.668 1.50 -ED1 CBB CBD HBDA 109.668 1.50 -ED1 NBV CBD HBD 109.563 1.50 -ED1 NBV CBD HBDA 109.563 1.50 -ED1 HBD CBD HBDA 108.159 1.50 -ED1 CBD NBV CBM 123.068 2.38 -ED1 CBD NBV CBE 113.865 1.50 -ED1 CBM NBV CBE 123.068 2.38 -ED1 NBV CBM OAG 123.714 1.50 -ED1 NBV CBM OBK 111.067 1.50 -ED1 OAG CBM OBK 125.219 1.50 -ED1 CBM OBK CBZ 121.000 1.50 -ED1 OBK CBZ CAB 107.257 3.00 -ED1 OBK CBZ CAC 107.257 3.00 -ED1 OBK CBZ CAD 107.257 3.00 -ED1 CAB CBZ CAC 111.547 1.50 -ED1 CAB CBZ CAD 111.547 1.50 -ED1 CAC CBZ CAD 111.547 1.50 -ED1 CBZ CAB HAB 109.487 1.50 -ED1 CBZ CAB HABA 109.487 1.50 -ED1 CBZ CAB HABB 109.487 1.50 -ED1 HAB CAB HABA 109.441 1.50 -ED1 HAB CAB HABB 109.441 1.50 -ED1 HABA CAB HABB 109.441 1.50 -ED1 CBZ CAD HAD 109.487 1.50 -ED1 CBZ CAD HADA 109.487 1.50 -ED1 CBZ CAD HADB 109.487 1.50 -ED1 HAD CAD HADA 109.441 1.50 -ED1 HAD CAD HADB 109.441 1.50 -ED1 HADA CAD HADB 109.441 1.50 -ED1 CBZ CAC HAC 109.487 1.50 -ED1 CBZ CAC HACA 109.487 1.50 -ED1 CBZ CAC HACB 109.487 1.50 -ED1 HAC CAC HACA 109.441 1.50 -ED1 HAC CAC HACB 109.441 1.50 -ED1 HACA CAC HACB 109.441 1.50 -ED1 NBV CBE CBC 110.764 1.50 -ED1 NBV CBE HBE 109.563 1.50 -ED1 NBV CBE HBEA 109.563 1.50 -ED1 CBC CBE HBE 109.668 1.50 -ED1 CBC CBE HBEA 109.668 1.50 -ED1 HBE CBE HBEA 108.159 1.50 -ED1 CBU CBC CBE 112.062 1.50 -ED1 CBU CBC HBC 109.229 1.50 -ED1 CBU CBC HBCA 109.229 1.50 -ED1 CBE CBC HBC 109.101 1.50 -ED1 CBE CBC HBCA 109.101 1.50 -ED1 HBC CBC HBCA 107.890 1.50 -ED1 NBX SCA CBT 107.198 1.63 -ED1 NBX SCA OAH 107.039 1.50 -ED1 NBX SCA OAI 107.039 1.50 -ED1 CBT SCA OAH 108.022 1.50 -ED1 CBT SCA OAI 108.022 1.50 -ED1 OAH SCA OAI 119.635 1.50 -ED1 SCA CBT CAT 118.906 1.50 -ED1 SCA CBT CBS 122.211 1.92 -ED1 CAT CBT CBS 118.883 1.50 -ED1 CBT CAT CAM 119.843 1.50 -ED1 CBT CAT HAT 120.086 1.50 -ED1 CAM CAT HAT 120.071 1.50 -ED1 CAT CAM CAL 120.149 1.50 -ED1 CAT CAM HAM 119.825 1.50 -ED1 CAL CAM HAM 120.026 1.50 -ED1 CAM CAL CAS 120.067 1.50 -ED1 CAM CAL HAL 120.018 1.50 -ED1 CAS CAL HAL 119.915 1.50 -ED1 CAL CAS CBS 121.445 1.50 -ED1 CAL CAS HAS 119.484 1.50 -ED1 CBS CAS HAS 119.071 1.50 -ED1 CBT CBS CAS 119.612 1.61 -ED1 CBT CBS CBP 122.354 2.46 -ED1 CAS CBS CBP 118.034 1.50 -ED1 CBS CBP CAP 121.160 1.50 -ED1 CBS CBP CAY 120.823 1.52 -ED1 CAP CBP CAY 118.018 1.50 -ED1 CBP CAY CBO 121.914 1.50 -ED1 CBP CAY HAY 119.223 1.50 -ED1 CBO CAY HAY 118.864 1.50 -ED1 CBP CAP CAN 121.253 1.50 -ED1 CBP CAP HAP 119.294 1.50 -ED1 CAN CAP HAP 119.453 1.50 -ED1 CAP CAN CAO 120.288 1.50 -ED1 CAP CAN HAN 119.850 1.50 -ED1 CAO CAN HAN 119.862 1.50 -ED1 CAN CAO CBO 120.862 1.50 -ED1 CAN CAO HAO 119.667 1.50 -ED1 CBO CAO HAO 119.472 1.50 -ED1 CAY CBO CAO 117.665 1.50 -ED1 CAY CBO CBA 120.967 1.50 -ED1 CAO CBO CBA 121.367 1.50 -ED1 CBO CBA CAZ 113.580 2.23 -ED1 CBO CBA HBA 108.803 1.50 -ED1 CBO CBA HBAA 108.803 1.50 -ED1 CAZ CBA HBA 108.882 1.50 -ED1 CAZ CBA HBAA 108.882 1.50 -ED1 HBA CBA HBAA 107.745 1.50 -ED1 CBA CAZ CBL 113.936 1.58 -ED1 CBA CAZ HAZ 109.117 1.50 -ED1 CBA CAZ HAZA 109.117 1.50 -ED1 CBL CAZ HAZ 108.416 1.50 -ED1 CBL CAZ HAZA 108.416 1.50 -ED1 HAZ CAZ HAZA 107.822 1.50 -ED1 CAZ CBL OAF 118.187 1.67 -ED1 CAZ CBL OAJ 118.187 1.67 -ED1 OAF CBL OAJ 123.625 1.50 +ED1 NAE CAK CBN 180.000 3.00 +ED1 CAK CBN CAR 120.046 1.50 +ED1 CAK CBN CAQ 120.046 1.50 +ED1 CAR CBN CAQ 119.907 1.50 +ED1 CBN CAQ CAU 120.351 1.50 +ED1 CBN CAQ HAQ 120.185 1.50 +ED1 CAU CAQ HAQ 119.464 1.50 +ED1 CAQ CAU CBQ 120.914 1.50 +ED1 CAQ CAU HAU 119.788 1.50 +ED1 CBQ CAU HAU 119.298 1.50 +ED1 CBN CAR CAV 120.351 1.50 +ED1 CBN CAR HAR 120.185 1.50 +ED1 CAV CAR HAR 119.464 1.50 +ED1 CAR CAV CBQ 120.914 1.50 +ED1 CAR CAV HAV 119.788 1.50 +ED1 CBQ CAV HAV 119.298 1.50 +ED1 CAU CBQ CAV 117.563 2.01 +ED1 CAU CBQ NBW 121.218 1.50 +ED1 CAV CBQ NBW 121.218 1.50 +ED1 CBQ NBW CBH 120.862 1.86 +ED1 CBQ NBW CBF 122.485 1.71 +ED1 CBH NBW CBF 116.653 3.00 +ED1 NBW CBH CBR 112.034 3.00 +ED1 NBW CBH HBH 108.988 1.50 +ED1 NBW CBH HBHA 108.988 1.50 +ED1 CBR CBH HBH 109.019 1.50 +ED1 CBR CBH HBHA 109.019 1.50 +ED1 HBH CBH HBHA 107.857 1.50 +ED1 CBH CBR CAW 129.952 3.00 +ED1 CBH CBR NBY 124.240 1.50 +ED1 CAW CBR NBY 105.808 1.50 +ED1 CBR NBY CAX 107.323 1.50 +ED1 CBR NBY CAA 126.525 1.50 +ED1 CAX NBY CAA 126.152 2.62 +ED1 NBY CAA HAA 109.456 1.50 +ED1 NBY CAA HAAA 109.456 1.50 +ED1 NBY CAA HAAB 109.456 1.50 +ED1 HAA CAA HAAA 109.457 2.81 +ED1 HAA CAA HAAB 109.457 2.81 +ED1 HAAA CAA HAAB 109.457 2.81 +ED1 NBY CAX NBJ 112.345 1.50 +ED1 NBY CAX HAX 123.215 1.50 +ED1 NBJ CAX HAX 124.440 2.31 +ED1 CAX NBJ CAW 104.663 1.50 +ED1 CBR CAW NBJ 109.861 2.34 +ED1 CBR CAW HAW 125.190 1.50 +ED1 NBJ CAW HAW 124.950 3.00 +ED1 NBW CBF CBG 113.320 3.00 +ED1 NBW CBF HBF 108.965 1.50 +ED1 NBW CBF HBFA 108.965 1.50 +ED1 CBG CBF HBF 109.366 1.50 +ED1 CBG CBF HBFA 109.366 1.50 +ED1 HBF CBF HBFA 108.199 1.50 +ED1 CBF CBG NBX 112.798 3.00 +ED1 CBF CBG HBG 109.275 1.50 +ED1 CBF CBG HBGA 109.275 1.50 +ED1 NBX CBG HBG 109.015 1.50 +ED1 NBX CBG HBGA 109.015 1.50 +ED1 HBG CBG HBGA 108.229 1.50 +ED1 CBG NBX CBI 112.895 3.00 +ED1 CBG NBX SCA 117.485 3.00 +ED1 CBI NBX SCA 117.515 3.00 +ED1 NBX CBI CBU 113.604 1.50 +ED1 NBX CBI HBI 109.032 1.50 +ED1 NBX CBI HBIA 109.032 1.50 +ED1 CBU CBI HBI 109.139 1.50 +ED1 CBU CBI HBIA 109.139 1.50 +ED1 HBI CBI HBIA 108.094 1.52 +ED1 CBI CBU CBB 111.204 2.78 +ED1 CBI CBU CBC 111.204 2.78 +ED1 CBI CBU HBU 107.864 1.50 +ED1 CBB CBU CBC 111.700 3.00 +ED1 CBB CBU HBU 109.803 3.00 +ED1 CBC CBU HBU 109.803 3.00 +ED1 CBU CBB CBD 111.885 1.50 +ED1 CBU CBB HBB 109.579 1.50 +ED1 CBU CBB HBBA 109.579 1.50 +ED1 CBD CBB HBB 109.170 1.50 +ED1 CBD CBB HBBA 109.170 1.50 +ED1 HBB CBB HBBA 107.941 1.50 +ED1 CBB CBD NBV 110.612 1.50 +ED1 CBB CBD HBD 109.691 1.50 +ED1 CBB CBD HBDA 109.691 1.50 +ED1 NBV CBD HBD 109.510 1.50 +ED1 NBV CBD HBDA 109.510 1.50 +ED1 HBD CBD HBDA 108.220 1.50 +ED1 CBD NBV CBM 122.463 3.00 +ED1 CBD NBV CBE 115.075 1.50 +ED1 CBM NBV CBE 122.463 3.00 +ED1 NBV CBM OAG 123.902 1.50 +ED1 NBV CBM OBK 110.945 1.50 +ED1 OAG CBM OBK 125.153 1.50 +ED1 CBM OBK CBZ 121.033 1.50 +ED1 OBK CBZ CAB 107.261 3.00 +ED1 OBK CBZ CAC 107.261 3.00 +ED1 OBK CBZ CAD 107.261 3.00 +ED1 CAB CBZ CAC 111.556 1.74 +ED1 CAB CBZ CAD 111.556 1.74 +ED1 CAC CBZ CAD 111.556 1.74 +ED1 CBZ CAB HAB 109.498 1.50 +ED1 CBZ CAB HABA 109.498 1.50 +ED1 CBZ CAB HABB 109.498 1.50 +ED1 HAB CAB HABA 109.423 1.92 +ED1 HAB CAB HABB 109.423 1.92 +ED1 HABA CAB HABB 109.423 1.92 +ED1 CBZ CAD HAD 109.498 1.50 +ED1 CBZ CAD HADA 109.498 1.50 +ED1 CBZ CAD HADB 109.498 1.50 +ED1 HAD CAD HADA 109.423 1.92 +ED1 HAD CAD HADB 109.423 1.92 +ED1 HADA CAD HADB 109.423 1.92 +ED1 CBZ CAC HAC 109.498 1.50 +ED1 CBZ CAC HACA 109.498 1.50 +ED1 CBZ CAC HACB 109.498 1.50 +ED1 HAC CAC HACA 109.423 1.92 +ED1 HAC CAC HACB 109.423 1.92 +ED1 HACA CAC HACB 109.423 1.92 +ED1 NBV CBE CBC 110.612 1.50 +ED1 NBV CBE HBE 109.510 1.50 +ED1 NBV CBE HBEA 109.510 1.50 +ED1 CBC CBE HBE 109.691 1.50 +ED1 CBC CBE HBEA 109.691 1.50 +ED1 HBE CBE HBEA 108.220 1.50 +ED1 CBU CBC CBE 111.885 1.50 +ED1 CBU CBC HBC 109.579 1.50 +ED1 CBU CBC HBCA 109.579 1.50 +ED1 CBE CBC HBC 109.170 1.50 +ED1 CBE CBC HBCA 109.170 1.50 +ED1 HBC CBC HBCA 107.941 1.50 +ED1 NBX SCA CBT 107.216 2.00 +ED1 NBX SCA OAH 106.354 1.50 +ED1 NBX SCA OAI 106.354 1.50 +ED1 CBT SCA OAH 107.997 1.50 +ED1 CBT SCA OAI 107.997 1.50 +ED1 OAH SCA OAI 119.811 1.50 +ED1 SCA CBT CAT 118.934 1.50 +ED1 SCA CBT CBS 119.753 2.92 +ED1 CAT CBT CBS 121.314 1.50 +ED1 CBT CAT CAM 118.914 1.50 +ED1 CBT CAT HAT 120.566 1.50 +ED1 CAM CAT HAT 120.519 1.50 +ED1 CAT CAM CAL 119.747 1.50 +ED1 CAT CAM HAM 120.025 1.50 +ED1 CAL CAM HAM 120.228 1.50 +ED1 CAM CAL CAS 119.680 1.50 +ED1 CAM CAL HAL 120.221 1.50 +ED1 CAS CAL HAL 120.099 1.50 +ED1 CAL CAS CBS 121.297 1.50 +ED1 CAL CAS HAS 119.616 1.50 +ED1 CBS CAS HAS 119.082 1.50 +ED1 CBT CBS CAS 119.053 3.00 +ED1 CBT CBS CBP 122.413 3.00 +ED1 CAS CBS CBP 118.534 1.59 +ED1 CBS CBP CAP 121.138 1.90 +ED1 CBS CBP CAY 120.913 2.79 +ED1 CAP CBP CAY 117.949 1.50 +ED1 CBP CAY CBO 121.802 1.50 +ED1 CBP CAY HAY 119.250 1.50 +ED1 CBO CAY HAY 118.949 1.50 +ED1 CBP CAP CAN 121.135 1.50 +ED1 CBP CAP HAP 119.359 1.50 +ED1 CAN CAP HAP 119.506 1.50 +ED1 CAP CAN CAO 120.301 1.50 +ED1 CAP CAN HAN 119.843 1.50 +ED1 CAO CAN HAN 119.855 1.50 +ED1 CAN CAO CBO 120.884 1.50 +ED1 CAN CAO HAO 119.657 1.50 +ED1 CBO CAO HAO 119.459 1.50 +ED1 CAY CBO CAO 117.929 2.83 +ED1 CAY CBO CBA 120.849 2.28 +ED1 CAO CBO CBA 121.222 1.50 +ED1 CBO CBA CAZ 112.888 3.00 +ED1 CBO CBA HBA 108.886 1.50 +ED1 CBO CBA HBAA 108.886 1.50 +ED1 CAZ CBA HBA 108.914 1.53 +ED1 CAZ CBA HBAA 108.914 1.53 +ED1 HBA CBA HBAA 107.667 2.49 +ED1 CBA CAZ CBL 112.080 1.50 +ED1 CBA CAZ HAZ 109.093 1.50 +ED1 CBA CAZ HAZA 109.093 1.50 +ED1 CBL CAZ HAZ 108.863 1.50 +ED1 CBL CAZ HAZA 108.863 1.50 +ED1 HAZ CAZ HAZA 108.187 3.00 +ED1 CAZ CBL OAF 117.880 1.50 +ED1 CAZ CBL OAJ 117.880 1.50 +ED1 OAF CBL OAJ 124.239 1.82 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -438,57 +545,57 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ED1 const_80 CBH CBR NBY CAA 0.000 10.0 2 -ED1 const_62 NBJ CAW CBR CBH 180.000 10.0 2 -ED1 sp2_sp3_31 CBR NBY CAA HAA 150.000 10.0 6 -ED1 const_70 NBJ CAX NBY CAA 180.000 10.0 2 -ED1 const_67 NBY CAX NBJ CAW 0.000 10.0 2 -ED1 const_65 CBR CAW NBJ CAX 0.000 10.0 2 -ED1 sp3_sp3_28 NBW CBF CBG NBX 180.000 10.0 3 -ED1 sp3_sp3_37 CBF CBG NBX CBI 180.000 10.0 3 -ED1 sp3_sp3_43 CBU CBI NBX CBG 180.000 10.0 3 -ED1 sp3_sp3_50 CBG NBX SCA OAH -60.000 10.0 3 -ED1 sp3_sp3_56 NBX CBI CBU CBB -60.000 10.0 3 -ED1 other_tor_1 NAE CAK CBN CAR 90.000 10.0 1 -ED1 sp3_sp3_3 CBD CBB CBU CBI -60.000 10.0 3 -ED1 sp3_sp3_65 CBE CBC CBU CBI -60.000 10.0 3 -ED1 sp3_sp3_10 CBU CBB CBD NBV -60.000 10.0 3 -ED1 sp2_sp3_4 CBM NBV CBD CBB 180.000 10.0 6 -ED1 sp2_sp2_7 OAG CBM NBV CBD 0.000 5.0 2 -ED1 sp2_sp3_10 CBM NBV CBE CBC 180.000 10.0 6 -ED1 sp2_sp2_10 OAG CBM OBK CBZ 0.000 5.0 2 -ED1 sp3_sp3_73 CAB CBZ OBK CBM 180.000 10.0 3 -ED1 sp3_sp3_76 HAB CAB CBZ OBK 180.000 10.0 3 -ED1 sp3_sp3_94 HAD CAD CBZ OBK 180.000 10.0 3 -ED1 sp3_sp3_86 HAC CAC CBZ OBK -60.000 10.0 3 -ED1 const_74 CAU CAQ CBN CAK 180.000 10.0 2 -ED1 const_42 CAV CAR CBN CAK 180.000 10.0 2 -ED1 sp3_sp3_19 CBU CBC CBE NBV 60.000 10.0 3 -ED1 sp2_sp3_39 CAT CBT SCA NBX 30.000 10.0 6 -ED1 const_sp2_sp2_2 CAM CAT CBT SCA 180.000 5.0 2 -ED1 const_82 CAS CBS CBT SCA 180.000 10.0 2 -ED1 const_sp2_sp2_5 CAL CAM CAT CBT 0.000 5.0 2 -ED1 const_sp2_sp2_9 CAS CAL CAM CAT 0.000 5.0 2 -ED1 const_13 CAM CAL CAS CBS 0.000 10.0 2 -ED1 const_57 CBN CAQ CAU CBQ 0.000 10.0 2 -ED1 const_17 CAL CAS CBS CBT 0.000 10.0 2 -ED1 sp2_sp2_11 CAP CBP CBS CBT 180.000 5.0 2 -ED1 const_86 CBO CAY CBP CBS 180.000 10.0 2 -ED1 const_22 CAN CAP CBP CBS 180.000 10.0 2 -ED1 const_38 CBP CAY CBO CBA 180.000 10.0 2 -ED1 const_25 CAO CAN CAP CBP 0.000 10.0 2 -ED1 const_29 CAP CAN CAO CBO 0.000 10.0 2 -ED1 const_34 CAN CAO CBO CBA 180.000 10.0 2 -ED1 sp2_sp3_44 CAY CBO CBA CAZ -90.000 10.0 6 -ED1 sp3_sp3_103 CBL CAZ CBA CBO 180.000 10.0 3 -ED1 sp2_sp3_50 OAF CBL CAZ CBA 120.000 10.0 6 -ED1 const_54 CAQ CAU CBQ NBW 180.000 10.0 2 -ED1 const_45 CBN CAR CAV CBQ 0.000 10.0 2 -ED1 const_50 CAR CAV CBQ NBW 180.000 10.0 2 -ED1 sp2_sp2_1 CAU CBQ NBW CBH 180.000 5.0 2 -ED1 sp2_sp3_23 CBH NBW CBF CBG -60.000 10.0 6 -ED1 sp2_sp3_17 CBF NBW CBH CBR -60.000 10.0 6 -ED1 sp2_sp3_26 CAW CBR CBH NBW -90.000 10.0 6 +ED1 const_0 CBH CBR NBY CAA 0.000 0.0 1 +ED1 const_1 NBJ CAW CBR CBH 180.000 0.0 1 +ED1 sp2_sp3_1 CBR NBY CAA HAA 150.000 20.0 6 +ED1 const_2 NBJ CAX NBY CAA 180.000 0.0 1 +ED1 const_3 NBY CAX NBJ CAW 0.000 0.0 1 +ED1 const_4 CBR CAW NBJ CAX 0.000 0.0 1 +ED1 sp3_sp3_1 NBW CBF CBG NBX 180.000 10.0 3 +ED1 sp3_sp3_2 CBF CBG NBX CBI -60.000 10.0 3 +ED1 sp3_sp3_3 CBU CBI NBX CBG 180.000 10.0 3 +ED1 sp3_sp3_4 CBG NBX SCA OAH 180.000 10.0 3 +ED1 sp3_sp3_5 NBX CBI CBU CBB -60.000 10.0 3 +ED1 sp3_sp3_6 CBD CBB CBU CBI -60.000 10.0 3 +ED1 sp3_sp3_7 CBE CBC CBU CBI -60.000 10.0 3 +ED1 sp3_sp3_8 CBU CBB CBD NBV -60.000 10.0 3 +ED1 sp2_sp3_2 CBM NBV CBD CBB 180.000 20.0 6 +ED1 sp2_sp2_1 OAG CBM NBV CBD 0.000 5.0 2 +ED1 sp2_sp3_3 CBM NBV CBE CBC 180.000 20.0 6 +ED1 sp2_sp2_2 OAG CBM OBK CBZ 0.000 5.0 2 +ED1 sp2_sp3_4 CAB CBZ OBK CBM 180.000 20.0 3 +ED1 sp3_sp3_9 HAB CAB CBZ OBK 180.000 10.0 3 +ED1 sp3_sp3_10 HAD CAD CBZ OBK 180.000 10.0 3 +ED1 sp3_sp3_11 HAC CAC CBZ OBK -60.000 10.0 3 +ED1 const_5 CAU CAQ CBN CAK 180.000 0.0 1 +ED1 const_6 CAV CAR CBN CAK 180.000 0.0 1 +ED1 sp3_sp3_12 CBU CBC CBE NBV 60.000 10.0 3 +ED1 sp2_sp3_5 CAT CBT SCA NBX 30.000 20.0 6 +ED1 const_7 CAM CAT CBT SCA 180.000 0.0 1 +ED1 const_8 CAS CBS CBT SCA 180.000 0.0 1 +ED1 const_9 CAL CAM CAT CBT 0.000 0.0 1 +ED1 const_10 CAS CAL CAM CAT 0.000 0.0 1 +ED1 const_11 CAM CAL CAS CBS 0.000 0.0 1 +ED1 const_12 CBN CAQ CAU CBQ 0.000 0.0 1 +ED1 const_13 CAL CAS CBS CBT 0.000 0.0 1 +ED1 sp2_sp2_3 CAP CBP CBS CBT 180.000 5.0 2 +ED1 const_14 CBO CAY CBP CBS 180.000 0.0 1 +ED1 const_15 CAN CAP CBP CBS 180.000 0.0 1 +ED1 const_16 CBP CAY CBO CBA 180.000 0.0 1 +ED1 const_17 CAO CAN CAP CBP 0.000 0.0 1 +ED1 const_18 CAP CAN CAO CBO 0.000 0.0 1 +ED1 const_19 CAN CAO CBO CBA 180.000 0.0 1 +ED1 sp2_sp3_6 CAY CBO CBA CAZ -90.000 20.0 6 +ED1 sp3_sp3_13 CBL CAZ CBA CBO 180.000 10.0 3 +ED1 sp2_sp3_7 OAF CBL CAZ CBA 120.000 20.0 6 +ED1 const_20 CAQ CAU CBQ NBW 180.000 0.0 1 +ED1 const_21 CBN CAR CAV CBQ 0.000 0.0 1 +ED1 const_22 CAR CAV CBQ NBW 180.000 0.0 1 +ED1 sp2_sp2_4 CAU CBQ NBW CBH 180.000 5.0 2 +ED1 sp2_sp3_8 CBH NBW CBF CBG -60.000 20.0 6 +ED1 sp2_sp3_9 CBF NBW CBH CBR -60.000 20.0 6 +ED1 sp2_sp3_10 CAW CBR CBH NBW -90.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -497,95 +604,133 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -ED1 chir_1 NBX SCA CBG CBI negative -ED1 chir_2 CBU CBI CBB CBC both -ED1 chir_3 CBZ OBK CAB CAC both -ED1 chir_4 SCA OAH OAI NBX both +ED1 chir_1 NBX SCA CBG CBI both +ED1 chir_2 CBU CBI CBB CBC both +ED1 chir_3 CBZ OBK CAB CAC both +ED1 chir_4 SCA OAH OAI NBX both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ED1 plan-1 CAA 0.020 -ED1 plan-1 CAW 0.020 -ED1 plan-1 CAX 0.020 -ED1 plan-1 CBH 0.020 -ED1 plan-1 CBR 0.020 -ED1 plan-1 HAW 0.020 -ED1 plan-1 HAX 0.020 -ED1 plan-1 NBJ 0.020 -ED1 plan-1 NBY 0.020 -ED1 plan-2 CAK 0.020 -ED1 plan-2 CAQ 0.020 -ED1 plan-2 CAR 0.020 -ED1 plan-2 CAU 0.020 -ED1 plan-2 CAV 0.020 -ED1 plan-2 CBN 0.020 -ED1 plan-2 CBQ 0.020 -ED1 plan-2 HAQ 0.020 -ED1 plan-2 HAR 0.020 -ED1 plan-2 HAU 0.020 -ED1 plan-2 HAV 0.020 -ED1 plan-2 NBW 0.020 -ED1 plan-3 CAL 0.020 -ED1 plan-3 CAM 0.020 -ED1 plan-3 CAS 0.020 -ED1 plan-3 CAT 0.020 -ED1 plan-3 CBP 0.020 -ED1 plan-3 CBS 0.020 -ED1 plan-3 CBT 0.020 -ED1 plan-3 HAL 0.020 -ED1 plan-3 HAM 0.020 -ED1 plan-3 HAS 0.020 -ED1 plan-3 HAT 0.020 -ED1 plan-3 SCA 0.020 -ED1 plan-4 CAN 0.020 -ED1 plan-4 CAO 0.020 -ED1 plan-4 CAP 0.020 -ED1 plan-4 CAY 0.020 -ED1 plan-4 CBA 0.020 -ED1 plan-4 CBO 0.020 -ED1 plan-4 CBP 0.020 -ED1 plan-4 CBS 0.020 -ED1 plan-4 HAN 0.020 -ED1 plan-4 HAO 0.020 -ED1 plan-4 HAP 0.020 -ED1 plan-4 HAY 0.020 -ED1 plan-5 CBF 0.020 -ED1 plan-5 CBH 0.020 -ED1 plan-5 CBQ 0.020 -ED1 plan-5 NBW 0.020 -ED1 plan-6 CBD 0.020 -ED1 plan-6 CBE 0.020 -ED1 plan-6 CBM 0.020 -ED1 plan-6 NBV 0.020 -ED1 plan-7 CBM 0.020 -ED1 plan-7 NBV 0.020 -ED1 plan-7 OAG 0.020 -ED1 plan-7 OBK 0.020 -ED1 plan-8 CAZ 0.020 -ED1 plan-8 CBL 0.020 -ED1 plan-8 OAF 0.020 -ED1 plan-8 OAJ 0.020 +ED1 plan-1 CAA 0.020 +ED1 plan-1 CAW 0.020 +ED1 plan-1 CAX 0.020 +ED1 plan-1 CBH 0.020 +ED1 plan-1 CBR 0.020 +ED1 plan-1 HAW 0.020 +ED1 plan-1 HAX 0.020 +ED1 plan-1 NBJ 0.020 +ED1 plan-1 NBY 0.020 +ED1 plan-2 CAK 0.020 +ED1 plan-2 CAQ 0.020 +ED1 plan-2 CAR 0.020 +ED1 plan-2 CAU 0.020 +ED1 plan-2 CAV 0.020 +ED1 plan-2 CBN 0.020 +ED1 plan-2 CBQ 0.020 +ED1 plan-2 HAQ 0.020 +ED1 plan-2 HAR 0.020 +ED1 plan-2 HAU 0.020 +ED1 plan-2 HAV 0.020 +ED1 plan-2 NBW 0.020 +ED1 plan-3 CAL 0.020 +ED1 plan-3 CAM 0.020 +ED1 plan-3 CAS 0.020 +ED1 plan-3 CAT 0.020 +ED1 plan-3 CBP 0.020 +ED1 plan-3 CBS 0.020 +ED1 plan-3 CBT 0.020 +ED1 plan-3 HAL 0.020 +ED1 plan-3 HAM 0.020 +ED1 plan-3 HAS 0.020 +ED1 plan-3 HAT 0.020 +ED1 plan-3 SCA 0.020 +ED1 plan-4 CAN 0.020 +ED1 plan-4 CAO 0.020 +ED1 plan-4 CAP 0.020 +ED1 plan-4 CAY 0.020 +ED1 plan-4 CBA 0.020 +ED1 plan-4 CBO 0.020 +ED1 plan-4 CBP 0.020 +ED1 plan-4 CBS 0.020 +ED1 plan-4 HAN 0.020 +ED1 plan-4 HAO 0.020 +ED1 plan-4 HAP 0.020 +ED1 plan-4 HAY 0.020 +ED1 plan-5 CBF 0.020 +ED1 plan-5 CBH 0.020 +ED1 plan-5 CBQ 0.020 +ED1 plan-5 NBW 0.020 +ED1 plan-6 CBD 0.020 +ED1 plan-6 CBE 0.020 +ED1 plan-6 CBM 0.020 +ED1 plan-6 NBV 0.020 +ED1 plan-7 CBM 0.020 +ED1 plan-7 NBV 0.020 +ED1 plan-7 OAG 0.020 +ED1 plan-7 OBK 0.020 +ED1 plan-8 CAZ 0.020 +ED1 plan-8 CBL 0.020 +ED1 plan-8 OAF 0.020 +ED1 plan-8 OAJ 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ED1 ring-1 CBR YES +ED1 ring-1 NBY YES +ED1 ring-1 CAX YES +ED1 ring-1 NBJ YES +ED1 ring-1 CAW YES +ED1 ring-2 CBU NO +ED1 ring-2 CBB NO +ED1 ring-2 CBD NO +ED1 ring-2 NBV NO +ED1 ring-2 CBE NO +ED1 ring-2 CBC NO +ED1 ring-3 CBN YES +ED1 ring-3 CAQ YES +ED1 ring-3 CAU YES +ED1 ring-3 CAR YES +ED1 ring-3 CAV YES +ED1 ring-3 CBQ YES +ED1 ring-4 CBT YES +ED1 ring-4 CAT YES +ED1 ring-4 CAM YES +ED1 ring-4 CAL YES +ED1 ring-4 CAS YES +ED1 ring-4 CBS YES +ED1 ring-5 CBP YES +ED1 ring-5 CAY YES +ED1 ring-5 CAP YES +ED1 ring-5 CAN YES +ED1 ring-5 CAO YES +ED1 ring-5 CBO YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -ED1 SMILES ACDLabs 10.04 O=C(O)CCc1cccc(c1)c2ccccc2S(=O)(=O)N(CC3CCN(C(=O)OC(C)(C)C)CC3)CCN(c4ccc(C#N)cc4)Cc5cncn5C -ED1 SMILES_CANONICAL CACTVS 3.341 Cn1cncc1CN(CCN(CC2CCN(CC2)C(=O)OC(C)(C)C)[S](=O)(=O)c3ccccc3c4cccc(CCC(O)=O)c4)c5ccc(cc5)C#N -ED1 SMILES CACTVS 3.341 Cn1cncc1CN(CCN(CC2CCN(CC2)C(=O)OC(C)(C)C)[S](=O)(=O)c3ccccc3c4cccc(CCC(O)=O)c4)c5ccc(cc5)C#N -ED1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)OC(=O)N1CCC(CC1)C[N@@](CC[N@@](Cc2cncn2C)c3ccc(cc3)C#N)S(=O)(=O)c4ccccc4c5cccc(c5)CCC(=O)O -ED1 SMILES "OpenEye OEToolkits" 1.5.0 CC(C)(C)OC(=O)N1CCC(CC1)CN(CCN(Cc2cncn2C)c3ccc(cc3)C#N)S(=O)(=O)c4ccccc4c5cccc(c5)CCC(=O)O -ED1 InChI InChI 1.03 InChI=1S/C40H48N6O6S/c1-40(2,3)52-39(49)44-20-18-32(19-21-44)27-46(23-22-45(28-35-26-42-29-43(35)4)34-15-12-31(25-41)13-16-34)53(50,51)37-11-6-5-10-36(37)33-9-7-8-30(24-33)14-17-38(47)48/h5-13,15-16,24,26,29,32H,14,17-23,27-28H2,1-4H3,(H,47,48) -ED1 InChIKey InChI 1.03 IQLSFMXNAXIRFW-UHFFFAOYSA-N +ED1 SMILES ACDLabs 10.04 "O=C(O)CCc1cccc(c1)c2ccccc2S(=O)(=O)N(CC3CCN(C(=O)OC(C)(C)C)CC3)CCN(c4ccc(C#N)cc4)Cc5cncn5C" +ED1 SMILES_CANONICAL CACTVS 3.341 "Cn1cncc1CN(CCN(CC2CCN(CC2)C(=O)OC(C)(C)C)[S](=O)(=O)c3ccccc3c4cccc(CCC(O)=O)c4)c5ccc(cc5)C#N" +ED1 SMILES CACTVS 3.341 "Cn1cncc1CN(CCN(CC2CCN(CC2)C(=O)OC(C)(C)C)[S](=O)(=O)c3ccccc3c4cccc(CCC(O)=O)c4)c5ccc(cc5)C#N" +ED1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)OC(=O)N1CCC(CC1)C[N@@](CC[N@@](Cc2cncn2C)c3ccc(cc3)C#N)S(=O)(=O)c4ccccc4c5cccc(c5)CCC(=O)O" +ED1 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)OC(=O)N1CCC(CC1)CN(CCN(Cc2cncn2C)c3ccc(cc3)C#N)S(=O)(=O)c4ccccc4c5cccc(c5)CCC(=O)O" +ED1 InChI InChI 1.03 "InChI=1S/C40H48N6O6S/c1-40(2,3)52-39(49)44-20-18-32(19-21-44)27-46(23-22-45(28-35-26-42-29-43(35)4)34-15-12-31(25-41)13-16-34)53(50,51)37-11-6-5-10-36(37)33-9-7-8-30(24-33)14-17-38(47)48/h5-13,15-16,24,26,29,32H,14,17-23,27-28H2,1-4H3,(H,47,48)" +ED1 InChIKey InChI 1.03 IQLSFMXNAXIRFW-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ED1 acedrg 243 "dictionary generator" -ED1 acedrg_database 11 "data source" -ED1 rdkit 2017.03.2 "Chemoinformatics tool" -ED1 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ED1 acedrg 326 "dictionary generator" +ED1 acedrg_database 12 "data source" +ED1 rdkit 2023.03.3 "Chemoinformatics tool" +ED1 servalcat 0.4.120 'optimization tool' diff --git a/e/ED2.cif b/e/ED2.cif index 0cd8ed3fa..60b7ca5a2 100644 --- a/e/ED2.cif +++ b/e/ED2.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,156 +7,225 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ED2 ED2 N-benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-1H-imidazole-4-sulfonamide NON-POLYMER 62 35 . -# +ED2 ED2 "N-benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-1H-imidazole-4-sulfonamide" NON-POLYMER 62 35 . + data_comp_ED2 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ED2 CAB C CH3 0 49.627 -49.051 6.255 -ED2 NBH N NR5 0 50.644 -48.172 5.683 -ED2 CAQ C CR15 0 51.451 -47.351 6.387 -ED2 NAX N NRD5 0 52.261 -46.682 5.595 -ED2 CAP C CR15 0 51.962 -47.091 4.312 -ED2 CBC C CR5 0 50.962 -48.011 4.355 -ED2 CAW C CH2 0 50.310 -48.734 3.215 -ED2 NBE N N 0 51.017 -49.939 2.795 -ED2 CBB C CR6 0 51.203 -50.991 3.683 -ED2 CAN C CR16 0 52.306 -51.023 4.560 -ED2 CAL C CR16 0 52.484 -52.068 5.445 -ED2 CAZ C CR6 0 51.566 -53.118 5.480 -ED2 CAF C CSP 0 51.754 -54.211 6.400 -ED2 NAC N NSP 0 51.907 -55.057 7.162 -ED2 CAM C CR16 0 50.469 -53.109 4.618 -ED2 CAO C CR16 0 50.291 -52.063 3.736 -ED2 CAT C CH2 0 51.482 -50.024 1.402 -ED2 CAU C CH2 0 52.913 -49.550 1.200 -ED2 NBF N NT 0 53.973 -50.530 1.516 -ED2 SBI S S3 0 55.445 -49.925 1.901 -ED2 OAD O O 0 56.185 -50.974 2.526 -ED2 OAE O O 0 55.961 -49.341 0.704 -ED2 CBD C CR5 0 55.377 -48.637 3.071 -ED2 CAS C CR15 0 55.335 -47.300 2.809 -ED2 NBG N NT 0 55.296 -46.678 4.044 -ED2 CAA C CH3 0 55.241 -45.235 4.261 -ED2 CAR C CR15 0 55.320 -47.685 4.965 -ED2 NAY N NRD5 0 55.370 -48.872 4.399 -ED2 CAV C CH2 0 53.971 -51.783 0.732 -ED2 CBA C CR6 0 53.421 -52.985 1.470 -ED2 CAJ C CR16 0 54.082 -53.512 2.574 -ED2 CAH C CR16 0 53.581 -54.628 3.235 -ED2 CAG C CR16 0 52.422 -55.231 2.798 -ED2 CAI C CR16 0 51.761 -54.728 1.699 -ED2 CAK C CR16 0 52.261 -53.616 1.031 -ED2 HAB H H 0 49.890 -49.306 7.152 -ED2 HABA H H 0 49.535 -49.845 5.709 -ED2 HABB H H 0 48.779 -48.583 6.288 -ED2 HAQ H H 0 51.430 -47.274 7.324 -ED2 HAP H H 0 52.389 -46.776 3.534 -ED2 HAW H H 0 50.241 -48.122 2.466 -ED2 HAWA H H 0 49.406 -48.977 3.472 -ED2 HAN H H 0 52.926 -50.316 4.544 -ED2 HAL H H 0 53.227 -52.067 6.021 -ED2 HAM H H 0 49.846 -53.814 4.635 -ED2 HAO H H 0 49.548 -52.062 3.158 -ED2 HAT H H 0 50.888 -49.485 0.835 -ED2 HATA H H 0 51.399 -50.952 1.101 -ED2 HAU H H 0 53.044 -48.748 1.748 -ED2 HAUA H H 0 53.018 -49.279 0.262 -ED2 HAS H H 0 55.331 -46.875 1.965 -ED2 HAA H H 0 54.989 -45.056 5.179 -ED2 HAAA H H 0 54.585 -44.844 3.663 -ED2 HAAB H H 0 56.112 -44.849 4.083 -ED2 HAR H H 0 55.301 -47.537 5.894 -ED2 HAV H H 0 54.887 -51.986 0.445 -ED2 HAVA H H 0 53.438 -51.642 -0.081 -ED2 HAJ H H 0 54.873 -53.110 2.882 -ED2 HAH H H 0 54.034 -54.969 3.989 -ED2 HAG H H 0 52.082 -55.987 3.250 -ED2 HAI H H 0 50.968 -55.140 1.396 -ED2 HAK H H 0 51.799 -53.277 0.281 +ED2 CAB CAB C CH3 0 5.276 0.224 2.592 +ED2 NBH NBH N NH0 0 4.620 1.434 2.109 +ED2 CAQ CAQ C CR15 0 5.257 2.580 1.775 +ED2 NAX NAX N N20 0 4.430 3.518 1.369 +ED2 CAP CAP C CR15 0 3.180 2.945 1.443 +ED2 CBC CBC C CR5 0 3.278 1.649 1.903 +ED2 CAW CAW C CH2 0 2.164 0.663 2.131 +ED2 NBE NBE N NH0 0 1.587 0.201 0.814 +ED2 CBB CBB C CR6 0 2.171 -0.867 0.043 +ED2 CAN CAN C CR16 0 2.793 -1.990 0.643 +ED2 CAL CAL C CR16 0 3.377 -2.986 -0.108 +ED2 CAZ CAZ C CR6 0 3.438 -2.880 -1.491 +ED2 CAF CAF C CSP 0 4.065 -3.913 -2.274 +ED2 NAC NAC N NSP 0 4.564 -4.732 -2.896 +ED2 CAM CAM C CR16 0 2.888 -1.767 -2.113 +ED2 CAO CAO C CR16 0 2.292 -0.775 -1.366 +ED2 CAT CAT C CH2 0 0.310 0.893 0.417 +ED2 CAU CAU C CH2 0 -0.965 0.160 0.829 +ED2 NBF NBF N N30 0 -2.225 0.748 0.307 +ED2 SBI SBI S S3 0 -2.655 0.533 -1.266 +ED2 OAD OAD O O 0 -1.915 1.489 -2.033 +ED2 OAE OAE O O 0 -4.085 0.513 -1.356 +ED2 CBD CBD C CR5 0 -2.140 -1.053 -1.818 +ED2 CAS CAS C CR15 0 -1.104 -1.363 -2.650 +ED2 NBG NBG N NH0 0 -1.102 -2.729 -2.793 +ED2 CAA CAA C CH3 0 -0.166 -3.502 -3.594 +ED2 CAR CAR C CR15 0 -2.156 -3.192 -2.034 +ED2 NAY NAY N N20 0 -2.782 -2.179 -1.448 +ED2 CAV CAV C CH2 0 -2.716 1.995 0.955 +ED2 CBA CBA C CR6 0 -4.212 2.102 1.166 +ED2 CAJ CAJ C CR16 0 -4.872 1.215 2.007 +ED2 CAH CAH C CR16 0 -6.241 1.315 2.203 +ED2 CAG CAG C CR16 0 -6.962 2.298 1.568 +ED2 CAI CAI C CR16 0 -6.323 3.184 0.734 +ED2 CAK CAK C CR16 0 -4.955 3.091 0.533 +ED2 HAB HAB H H 0 6.240 0.319 2.506 +ED2 HABA HABA H H 0 4.986 -0.537 2.063 +ED2 HABB HABB H H 0 5.045 0.081 3.525 +ED2 HAQ HAQ H H 0 6.203 2.687 1.832 +ED2 HAP HAP H H 0 2.388 3.374 1.217 +ED2 HAW HAW H H 0 1.474 1.089 2.663 +ED2 HAWA HAWA H H 0 2.488 -0.096 2.638 +ED2 HAN HAN H H 0 2.747 -2.099 1.577 +ED2 HAL HAL H H 0 3.747 -3.738 0.327 +ED2 HAM HAM H H 0 2.923 -1.682 -3.052 +ED2 HAO HAO H H 0 1.926 -0.032 -1.812 +ED2 HAT HAT H H 0 0.300 1.006 -0.553 +ED2 HATA HATA H H 0 0.298 1.790 0.809 +ED2 HAU HAU H H 0 -1.010 0.142 1.810 +ED2 HAUA HAUA H H 0 -0.903 -0.769 0.527 +ED2 HAS HAS H H 0 -0.503 -0.756 -3.048 +ED2 HAA HAA H H 0 0.016 -4.349 -3.153 +ED2 HAAA HAAA H H 0 0.663 -3.004 -3.696 +ED2 HAAB HAAB H H 0 -0.551 -3.670 -4.470 +ED2 HAR HAR H H 0 -2.399 -4.097 -1.941 +ED2 HAV HAV H H 0 -2.416 2.763 0.402 +ED2 HAVA HAVA H H 0 -2.278 2.092 1.840 +ED2 HAJ HAJ H H 0 -4.384 0.538 2.447 +ED2 HAH HAH H H 0 -6.679 0.706 2.776 +ED2 HAG HAG H H 0 -7.894 2.364 1.703 +ED2 HAI HAI H H 0 -6.817 3.859 0.297 +ED2 HAK HAK H H 0 -4.525 3.704 -0.041 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ED2 CAB C(N[5a]C[5a]2)(H)3 +ED2 NBH N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){1|H<1>} +ED2 CAQ C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +ED2 NAX N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|C<4>} +ED2 CAP C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +ED2 CBC C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CHHN){1|H<1>} +ED2 CAW C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2 +ED2 NBE N(C[6a]C[6a]2)(CC[5a]HH)(CCHH) +ED2 CBB C[6a](C[6a]C[6a]H)2(NCC){1|C<3>,2|H<1>} +ED2 CAN C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +ED2 CAL C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +ED2 CAZ C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +ED2 CAF C(C[6a]C[6a]2)(N) +ED2 NAC N(CC[6a]) +ED2 CAM C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +ED2 CAO C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +ED2 CAT C(NC[6a]C)(CHHN)(H)2 +ED2 CAU C(CHHN)(NCS)(H)2 +ED2 NBF N(CC[6a]HH)(SC[5a]OO)(CCHH) +ED2 SBI S(C[5a]C[5a]N[5a])(NCC)(O)2 +ED2 OAD O(SC[5a]NO) +ED2 OAE O(SC[5a]NO) +ED2 CBD C[5a](C[5a]N[5a]H)(N[5a]C[5a])(SNOO){1|C<4>,1|H<1>} +ED2 CAS C[5a](C[5a]N[5a]S)(N[5a]C[5a]C)(H){1|H<1>} +ED2 NBG N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CH3){1|S<4>} +ED2 CAA C(N[5a]C[5a]2)(H)3 +ED2 CAR C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|H<1>,1|S<4>} +ED2 NAY N[5a](C[5a]C[5a]S)(C[5a]N[5a]H){1|C<4>,1|H<1>} +ED2 CAV C(C[6a]C[6a]2)(NCS)(H)2 +ED2 CBA C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +ED2 CAJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +ED2 CAH C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +ED2 CAG C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ED2 CAI C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +ED2 CAK C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +ED2 HAB H(CN[5a]HH) +ED2 HABA H(CN[5a]HH) +ED2 HABB H(CN[5a]HH) +ED2 HAQ H(C[5a]N[5a]2) +ED2 HAP H(C[5a]C[5a]N[5a]) +ED2 HAW H(CC[5a]HN) +ED2 HAWA H(CC[5a]HN) +ED2 HAN H(C[6a]C[6a]2) +ED2 HAL H(C[6a]C[6a]2) +ED2 HAM H(C[6a]C[6a]2) +ED2 HAO H(C[6a]C[6a]2) +ED2 HAT H(CCHN) +ED2 HATA H(CCHN) +ED2 HAU H(CCHN) +ED2 HAUA H(CCHN) +ED2 HAS H(C[5a]C[5a]N[5a]) +ED2 HAA H(CN[5a]HH) +ED2 HAAA H(CN[5a]HH) +ED2 HAAB H(CN[5a]HH) +ED2 HAR H(C[5a]N[5a]2) +ED2 HAV H(CC[6a]HN) +ED2 HAVA H(CC[6a]HN) +ED2 HAJ H(C[6a]C[6a]2) +ED2 HAH H(C[6a]C[6a]2) +ED2 HAG H(C[6a]C[6a]2) +ED2 HAI H(C[6a]C[6a]2) +ED2 HAK H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ED2 CAB NBH SINGLE n 1.459 0.0110 1.459 0.0110 -ED2 NBH CBC SINGLE y 1.374 0.0109 1.374 0.0109 -ED2 NBH CAQ SINGLE y 1.349 0.0138 1.349 0.0138 -ED2 CAQ NAX DOUBLE y 1.314 0.0110 1.314 0.0110 -ED2 NAX CAP SINGLE y 1.379 0.0100 1.379 0.0100 -ED2 CAP CBC DOUBLE y 1.361 0.0117 1.361 0.0117 -ED2 CBC CAW SINGLE n 1.496 0.0115 1.496 0.0115 -ED2 CAW NBE SINGLE n 1.453 0.0101 1.453 0.0101 -ED2 NBE CAT SINGLE n 1.464 0.0145 1.464 0.0145 -ED2 NBE CBB SINGLE n 1.387 0.0137 1.387 0.0137 -ED2 CBB CAN DOUBLE y 1.405 0.0100 1.405 0.0100 -ED2 CBB CAO SINGLE y 1.405 0.0100 1.405 0.0100 -ED2 CAN CAL SINGLE y 1.377 0.0100 1.377 0.0100 -ED2 CAL CAZ DOUBLE y 1.392 0.0100 1.392 0.0100 -ED2 CAZ CAM SINGLE y 1.392 0.0100 1.392 0.0100 -ED2 CAZ CAF SINGLE n 1.441 0.0112 1.441 0.0112 -ED2 CAF NAC TRIPLE n 1.149 0.0200 1.149 0.0200 -ED2 CAM CAO DOUBLE y 1.377 0.0100 1.377 0.0100 -ED2 CAT CAU SINGLE n 1.517 0.0145 1.517 0.0145 -ED2 CAU NBF SINGLE n 1.472 0.0100 1.472 0.0100 -ED2 NBF CAV SINGLE n 1.470 0.0122 1.470 0.0122 -ED2 NBF SBI SINGLE n 1.630 0.0113 1.630 0.0113 -ED2 SBI OAE DOUBLE n 1.429 0.0100 1.429 0.0100 -ED2 SBI OAD DOUBLE n 1.429 0.0100 1.429 0.0100 -ED2 SBI CBD SINGLE n 1.740 0.0137 1.740 0.0137 -ED2 CBD CAS DOUBLE y 1.363 0.0100 1.363 0.0100 -ED2 CBD NAY SINGLE y 1.337 0.0200 1.337 0.0200 -ED2 CAS NBG SINGLE y 1.394 0.0182 1.394 0.0182 -ED2 NBG CAA SINGLE n 1.461 0.0100 1.461 0.0100 -ED2 NBG CAR SINGLE y 1.368 0.0147 1.368 0.0147 -ED2 CAR NAY DOUBLE y 1.314 0.0106 1.314 0.0106 -ED2 CAV CBA SINGLE n 1.510 0.0100 1.510 0.0100 -ED2 CBA CAK SINGLE y 1.386 0.0100 1.386 0.0100 -ED2 CBA CAJ DOUBLE y 1.386 0.0100 1.386 0.0100 -ED2 CAJ CAH SINGLE y 1.386 0.0100 1.386 0.0100 -ED2 CAH CAG DOUBLE y 1.374 0.0127 1.374 0.0127 -ED2 CAG CAI SINGLE y 1.374 0.0127 1.374 0.0127 -ED2 CAI CAK DOUBLE y 1.386 0.0100 1.386 0.0100 -ED2 CAB HAB SINGLE n 1.089 0.0100 0.969 0.0162 -ED2 CAB HABA SINGLE n 1.089 0.0100 0.969 0.0162 -ED2 CAB HABB SINGLE n 1.089 0.0100 0.969 0.0162 -ED2 CAQ HAQ SINGLE n 1.082 0.0130 0.941 0.0173 -ED2 CAP HAP SINGLE n 1.082 0.0130 0.942 0.0176 -ED2 CAW HAW SINGLE n 1.089 0.0100 0.970 0.0100 -ED2 CAW HAWA SINGLE n 1.089 0.0100 0.970 0.0100 -ED2 CAN HAN SINGLE n 1.082 0.0130 0.941 0.0138 -ED2 CAL HAL SINGLE n 1.082 0.0130 0.941 0.0168 -ED2 CAM HAM SINGLE n 1.082 0.0130 0.941 0.0168 -ED2 CAO HAO SINGLE n 1.082 0.0130 0.941 0.0138 -ED2 CAT HAT SINGLE n 1.089 0.0100 0.982 0.0119 -ED2 CAT HATA SINGLE n 1.089 0.0100 0.982 0.0119 -ED2 CAU HAU SINGLE n 1.089 0.0100 0.982 0.0162 -ED2 CAU HAUA SINGLE n 1.089 0.0100 0.982 0.0162 -ED2 CAS HAS SINGLE n 1.082 0.0130 0.945 0.0191 -ED2 CAA HAA SINGLE n 1.089 0.0100 0.969 0.0162 -ED2 CAA HAAA SINGLE n 1.089 0.0100 0.969 0.0162 -ED2 CAA HAAB SINGLE n 1.089 0.0100 0.969 0.0162 -ED2 CAR HAR SINGLE n 1.082 0.0130 0.941 0.0173 -ED2 CAV HAV SINGLE n 1.089 0.0100 0.981 0.0172 -ED2 CAV HAVA SINGLE n 1.089 0.0100 0.981 0.0172 -ED2 CAJ HAJ SINGLE n 1.082 0.0130 0.944 0.0174 -ED2 CAH HAH SINGLE n 1.082 0.0130 0.944 0.0175 -ED2 CAG HAG SINGLE n 1.082 0.0130 0.944 0.0161 -ED2 CAI HAI SINGLE n 1.082 0.0130 0.944 0.0175 -ED2 CAK HAK SINGLE n 1.082 0.0130 0.944 0.0174 +ED2 CAB NBH SINGLE n 1.456 0.0100 1.456 0.0100 +ED2 NBH CBC SINGLE y 1.370 0.0111 1.370 0.0111 +ED2 NBH CAQ SINGLE y 1.353 0.0100 1.353 0.0100 +ED2 CAQ NAX DOUBLE y 1.314 0.0100 1.314 0.0100 +ED2 NAX CAP SINGLE y 1.377 0.0100 1.377 0.0100 +ED2 CAP CBC DOUBLE y 1.380 0.0200 1.380 0.0200 +ED2 CBC CAW SINGLE n 1.500 0.0113 1.500 0.0113 +ED2 CAW NBE SINGLE n 1.463 0.0200 1.463 0.0200 +ED2 NBE CAT SINGLE n 1.466 0.0189 1.466 0.0189 +ED2 NBE CBB SINGLE n 1.377 0.0200 1.377 0.0200 +ED2 CBB CAN DOUBLE y 1.405 0.0126 1.405 0.0126 +ED2 CBB CAO SINGLE y 1.405 0.0126 1.405 0.0126 +ED2 CAN CAL SINGLE y 1.377 0.0100 1.377 0.0100 +ED2 CAL CAZ DOUBLE y 1.392 0.0100 1.392 0.0100 +ED2 CAZ CAM SINGLE y 1.392 0.0100 1.392 0.0100 +ED2 CAZ CAF SINGLE n 1.440 0.0107 1.440 0.0107 +ED2 CAF NAC TRIPLE n 1.143 0.0104 1.143 0.0104 +ED2 CAM CAO DOUBLE y 1.377 0.0100 1.377 0.0100 +ED2 CAT CAU SINGLE n 1.521 0.0114 1.521 0.0114 +ED2 CAU NBF SINGLE n 1.474 0.0100 1.474 0.0100 +ED2 NBF CAV SINGLE n 1.471 0.0128 1.471 0.0128 +ED2 NBF SBI SINGLE n 1.633 0.0103 1.633 0.0103 +ED2 SBI OAE DOUBLE n 1.432 0.0100 1.432 0.0100 +ED2 SBI OAD DOUBLE n 1.432 0.0100 1.432 0.0100 +ED2 SBI CBD SINGLE n 1.751 0.0165 1.751 0.0165 +ED2 CBD CAS DOUBLE y 1.364 0.0100 1.364 0.0100 +ED2 CBD NAY SINGLE y 1.343 0.0200 1.343 0.0200 +ED2 CAS NBG SINGLE y 1.376 0.0173 1.376 0.0173 +ED2 NBG CAA SINGLE n 1.454 0.0200 1.454 0.0200 +ED2 NBG CAR SINGLE y 1.383 0.0200 1.383 0.0200 +ED2 CAR NAY DOUBLE y 1.326 0.0102 1.326 0.0102 +ED2 CAV CBA SINGLE n 1.512 0.0100 1.512 0.0100 +ED2 CBA CAK SINGLE y 1.388 0.0100 1.388 0.0100 +ED2 CBA CAJ DOUBLE y 1.388 0.0100 1.388 0.0100 +ED2 CAJ CAH SINGLE y 1.386 0.0131 1.386 0.0131 +ED2 CAH CAG DOUBLE y 1.375 0.0155 1.375 0.0155 +ED2 CAG CAI SINGLE y 1.375 0.0155 1.375 0.0155 +ED2 CAI CAK DOUBLE y 1.386 0.0131 1.386 0.0131 +ED2 CAB HAB SINGLE n 1.092 0.0100 0.972 0.0165 +ED2 CAB HABA SINGLE n 1.092 0.0100 0.972 0.0165 +ED2 CAB HABB SINGLE n 1.092 0.0100 0.972 0.0165 +ED2 CAQ HAQ SINGLE n 1.085 0.0150 0.953 0.0200 +ED2 CAP HAP SINGLE n 1.085 0.0150 0.929 0.0143 +ED2 CAW HAW SINGLE n 1.092 0.0100 0.970 0.0100 +ED2 CAW HAWA SINGLE n 1.092 0.0100 0.970 0.0100 +ED2 CAN HAN SINGLE n 1.085 0.0150 0.942 0.0140 +ED2 CAL HAL SINGLE n 1.085 0.0150 0.944 0.0152 +ED2 CAM HAM SINGLE n 1.085 0.0150 0.944 0.0152 +ED2 CAO HAO SINGLE n 1.085 0.0150 0.942 0.0140 +ED2 CAT HAT SINGLE n 1.092 0.0100 0.978 0.0140 +ED2 CAT HATA SINGLE n 1.092 0.0100 0.978 0.0140 +ED2 CAU HAU SINGLE n 1.092 0.0100 0.981 0.0155 +ED2 CAU HAUA SINGLE n 1.092 0.0100 0.981 0.0155 +ED2 CAS HAS SINGLE n 1.085 0.0150 0.942 0.0200 +ED2 CAA HAA SINGLE n 1.092 0.0100 0.972 0.0165 +ED2 CAA HAAA SINGLE n 1.092 0.0100 0.972 0.0165 +ED2 CAA HAAB SINGLE n 1.092 0.0100 0.972 0.0165 +ED2 CAR HAR SINGLE n 1.085 0.0150 0.941 0.0190 +ED2 CAV HAV SINGLE n 1.092 0.0100 0.991 0.0200 +ED2 CAV HAVA SINGLE n 1.092 0.0100 0.991 0.0200 +ED2 CAJ HAJ SINGLE n 1.085 0.0150 0.944 0.0143 +ED2 CAH HAH SINGLE n 1.085 0.0150 0.944 0.0180 +ED2 CAG HAG SINGLE n 1.085 0.0150 0.944 0.0170 +ED2 CAI HAI SINGLE n 1.085 0.0150 0.944 0.0180 +ED2 CAK HAK SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -165,117 +233,118 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ED2 NBH CAB HAB 109.424 1.50 -ED2 NBH CAB HABA 109.424 1.50 -ED2 NBH CAB HABB 109.424 1.50 -ED2 HAB CAB HABA 109.448 1.52 -ED2 HAB CAB HABB 109.448 1.52 -ED2 HABA CAB HABB 109.448 1.52 -ED2 CAB NBH CBC 126.626 1.50 -ED2 CAB NBH CAQ 125.792 1.50 -ED2 CBC NBH CAQ 107.582 2.04 -ED2 NBH CAQ NAX 110.787 1.50 -ED2 NBH CAQ HAQ 124.088 1.54 -ED2 NAX CAQ HAQ 125.126 1.50 -ED2 CAQ NAX CAP 105.051 1.50 -ED2 NAX CAP CBC 109.268 1.50 -ED2 NAX CAP HAP 124.857 2.11 -ED2 CBC CAP HAP 125.875 1.50 -ED2 NBH CBC CAP 107.312 2.30 -ED2 NBH CBC CAW 123.879 1.59 -ED2 CAP CBC CAW 128.808 2.99 -ED2 CBC CAW NBE 112.347 2.26 -ED2 CBC CAW HAW 108.975 1.50 -ED2 CBC CAW HAWA 108.975 1.50 -ED2 NBE CAW HAW 109.085 1.50 -ED2 NBE CAW HAWA 109.085 1.50 -ED2 HAW CAW HAWA 107.774 1.50 -ED2 CAW NBE CAT 117.450 1.50 -ED2 CAW NBE CBB 120.510 1.50 -ED2 CAT NBE CBB 122.040 1.50 -ED2 NBE CBB CAN 121.140 1.50 -ED2 NBE CBB CAO 121.140 1.50 -ED2 CAN CBB CAO 117.721 1.50 -ED2 CBB CAN CAL 120.984 1.50 -ED2 CBB CAN HAN 119.272 1.50 -ED2 CAL CAN HAN 119.744 1.50 -ED2 CAN CAL CAZ 120.156 1.50 -ED2 CAN CAL HAL 119.541 1.50 -ED2 CAZ CAL HAL 120.303 1.50 -ED2 CAL CAZ CAM 120.000 1.50 -ED2 CAL CAZ CAF 120.000 1.50 -ED2 CAM CAZ CAF 120.000 1.50 -ED2 CAZ CAF NAC 177.968 1.50 -ED2 CAZ CAM CAO 120.156 1.50 -ED2 CAZ CAM HAM 120.303 1.50 -ED2 CAO CAM HAM 119.541 1.50 -ED2 CBB CAO CAM 120.984 1.50 -ED2 CBB CAO HAO 119.272 1.50 -ED2 CAM CAO HAO 119.744 1.50 -ED2 NBE CAT CAU 113.499 1.96 -ED2 NBE CAT HAT 108.897 1.50 -ED2 NBE CAT HATA 108.897 1.50 -ED2 CAU CAT HAT 109.260 1.50 -ED2 CAU CAT HATA 109.260 1.50 -ED2 HAT CAT HATA 107.732 1.50 -ED2 CAT CAU NBF 112.826 2.32 -ED2 CAT CAU HAU 109.201 1.50 -ED2 CAT CAU HAUA 109.201 1.50 -ED2 NBF CAU HAU 109.021 1.50 -ED2 NBF CAU HAUA 109.021 1.50 -ED2 HAU CAU HAUA 107.973 1.50 -ED2 CAU NBF CAV 116.994 1.50 -ED2 CAU NBF SBI 117.766 1.72 -ED2 CAV NBF SBI 117.389 2.06 -ED2 NBF SBI OAE 107.265 1.50 -ED2 NBF SBI OAD 107.265 1.50 -ED2 NBF SBI CBD 109.471 3.00 -ED2 OAE SBI OAD 119.673 1.50 -ED2 OAE SBI CBD 107.103 1.50 -ED2 OAD SBI CBD 107.103 1.50 -ED2 SBI CBD CAS 126.836 2.00 -ED2 SBI CBD NAY 121.708 1.75 -ED2 CAS CBD NAY 111.456 1.50 -ED2 CBD CAS NBG 107.890 2.05 -ED2 CBD CAS HAS 126.829 1.50 -ED2 NBG CAS HAS 125.281 1.80 -ED2 CAS NBG CAA 123.481 2.04 -ED2 CAS NBG CAR 108.641 1.96 -ED2 CAA NBG CAR 124.795 3.00 -ED2 NBG CAA HAA 109.303 1.50 -ED2 NBG CAA HAAA 109.303 1.50 -ED2 NBG CAA HAAB 109.303 1.50 -ED2 HAA CAA HAAA 109.448 1.52 -ED2 HAA CAA HAAB 109.448 1.52 -ED2 HAAA CAA HAAB 109.448 1.52 -ED2 NBG CAR NAY 113.014 1.50 -ED2 NBG CAR HAR 122.802 1.68 -ED2 NAY CAR HAR 124.184 1.50 -ED2 CBD NAY CAR 105.462 1.50 -ED2 NBF CAV CBA 112.039 1.91 -ED2 NBF CAV HAV 109.018 1.50 -ED2 NBF CAV HAVA 109.018 1.50 -ED2 CBA CAV HAV 109.101 1.50 -ED2 CBA CAV HAVA 109.101 1.50 -ED2 HAV CAV HAVA 107.859 1.50 -ED2 CAV CBA CAK 120.710 1.50 -ED2 CAV CBA CAJ 120.710 1.50 -ED2 CAK CBA CAJ 118.580 1.50 -ED2 CBA CAJ CAH 120.442 1.50 -ED2 CBA CAJ HAJ 119.742 1.50 -ED2 CAH CAJ HAJ 119.815 1.50 -ED2 CAJ CAH CAG 120.273 1.50 -ED2 CAJ CAH HAH 119.818 1.50 -ED2 CAG CAH HAH 119.909 1.50 -ED2 CAH CAG CAI 119.997 1.50 -ED2 CAH CAG HAG 119.998 1.50 -ED2 CAI CAG HAG 119.998 1.50 -ED2 CAG CAI CAK 120.273 1.50 -ED2 CAG CAI HAI 119.909 1.50 -ED2 CAK CAI HAI 119.818 1.50 -ED2 CBA CAK CAI 120.442 1.50 -ED2 CBA CAK HAK 119.742 1.50 -ED2 CAI CAK HAK 119.815 1.50 +ED2 NBH CAB HAB 109.456 1.50 +ED2 NBH CAB HABA 109.456 1.50 +ED2 NBH CAB HABB 109.456 1.50 +ED2 HAB CAB HABA 109.457 2.81 +ED2 HAB CAB HABB 109.457 2.81 +ED2 HABA CAB HABB 109.457 2.81 +ED2 CAB NBH CBC 126.525 1.50 +ED2 CAB NBH CAQ 126.152 2.62 +ED2 CBC NBH CAQ 107.323 1.50 +ED2 NBH CAQ NAX 112.345 1.50 +ED2 NBH CAQ HAQ 123.215 1.50 +ED2 NAX CAQ HAQ 124.440 2.31 +ED2 CAQ NAX CAP 104.663 1.50 +ED2 NAX CAP CBC 109.861 2.34 +ED2 NAX CAP HAP 124.950 3.00 +ED2 CBC CAP HAP 125.190 1.50 +ED2 NBH CBC CAP 105.808 1.50 +ED2 NBH CBC CAW 124.240 1.50 +ED2 CAP CBC CAW 129.952 3.00 +ED2 CBC CAW NBE 112.034 3.00 +ED2 CBC CAW HAW 109.019 1.50 +ED2 CBC CAW HAWA 109.019 1.50 +ED2 NBE CAW HAW 108.988 1.50 +ED2 NBE CAW HAWA 108.988 1.50 +ED2 HAW CAW HAWA 107.857 1.50 +ED2 CAW NBE CAT 116.653 3.00 +ED2 CAW NBE CBB 120.862 1.86 +ED2 CAT NBE CBB 122.485 1.71 +ED2 NBE CBB CAN 121.218 1.50 +ED2 NBE CBB CAO 121.218 1.50 +ED2 CAN CBB CAO 117.563 2.01 +ED2 CBB CAN CAL 120.914 1.50 +ED2 CBB CAN HAN 119.298 1.50 +ED2 CAL CAN HAN 119.788 1.50 +ED2 CAN CAL CAZ 120.351 1.50 +ED2 CAN CAL HAL 119.464 1.50 +ED2 CAZ CAL HAL 120.185 1.50 +ED2 CAL CAZ CAM 119.907 1.50 +ED2 CAL CAZ CAF 120.046 1.50 +ED2 CAM CAZ CAF 120.046 1.50 +ED2 CAZ CAF NAC 180.000 3.00 +ED2 CAZ CAM CAO 120.351 1.50 +ED2 CAZ CAM HAM 120.185 1.50 +ED2 CAO CAM HAM 119.464 1.50 +ED2 CBB CAO CAM 120.914 1.50 +ED2 CBB CAO HAO 119.298 1.50 +ED2 CAM CAO HAO 119.788 1.50 +ED2 NBE CAT CAU 113.320 3.00 +ED2 NBE CAT HAT 108.965 1.50 +ED2 NBE CAT HATA 108.965 1.50 +ED2 CAU CAT HAT 109.366 1.50 +ED2 CAU CAT HATA 109.366 1.50 +ED2 HAT CAT HATA 108.199 1.50 +ED2 CAT CAU NBF 112.798 3.00 +ED2 CAT CAU HAU 109.275 1.50 +ED2 CAT CAU HAUA 109.275 1.50 +ED2 NBF CAU HAU 108.804 1.50 +ED2 NBF CAU HAUA 108.804 1.50 +ED2 HAU CAU HAUA 108.229 1.50 +ED2 CAU NBF CAV 117.227 2.56 +ED2 CAU NBF SBI 117.515 3.00 +ED2 CAV NBF SBI 117.725 3.00 +ED2 NBF SBI OAE 107.170 2.32 +ED2 NBF SBI OAD 107.170 2.32 +ED2 NBF SBI CBD 107.493 1.50 +ED2 OAE SBI OAD 120.309 1.50 +ED2 OAE SBI CBD 107.059 1.50 +ED2 OAD SBI CBD 107.059 1.50 +ED2 SBI CBD CAS 128.437 3.00 +ED2 SBI CBD NAY 122.446 2.33 +ED2 CAS CBD NAY 109.117 2.50 +ED2 CBD CAS NBG 107.163 1.50 +ED2 CBD CAS HAS 126.344 3.00 +ED2 NBG CAS HAS 126.493 3.00 +ED2 CAS NBG CAA 125.351 2.56 +ED2 CAS NBG CAR 106.745 1.73 +ED2 CAA NBG CAR 127.903 3.00 +ED2 NBG CAA HAA 109.477 1.50 +ED2 NBG CAA HAAA 109.477 1.50 +ED2 NBG CAA HAAB 109.477 1.50 +ED2 HAA CAA HAAA 109.457 2.81 +ED2 HAA CAA HAAB 109.457 2.81 +ED2 HAAA CAA HAAB 109.457 2.81 +ED2 NBG CAR NAY 110.520 3.00 +ED2 NBG CAR HAR 124.925 3.00 +ED2 NAY CAR HAR 124.555 2.00 +ED2 CBD NAY CAR 106.455 1.50 +ED2 NBF CAV CBA 112.404 3.00 +ED2 NBF CAV HAV 108.958 1.50 +ED2 NBF CAV HAVA 108.958 1.50 +ED2 CBA CAV HAV 109.105 1.50 +ED2 CBA CAV HAVA 109.105 1.50 +ED2 HAV CAV HAVA 107.793 1.50 +ED2 CAV CBA CAK 120.716 1.99 +ED2 CAV CBA CAJ 120.716 1.99 +ED2 CAK CBA CAJ 118.568 1.50 +ED2 CBA CAJ CAH 120.461 1.50 +ED2 CBA CAJ HAJ 119.732 1.50 +ED2 CAH CAJ HAJ 119.807 1.50 +ED2 CAJ CAH CAG 120.272 1.50 +ED2 CAJ CAH HAH 119.809 1.50 +ED2 CAG CAH HAH 119.919 1.50 +ED2 CAH CAG CAI 119.965 1.50 +ED2 CAH CAG HAG 120.018 1.50 +ED2 CAI CAG HAG 120.018 1.50 +ED2 CAG CAI CAK 120.272 1.50 +ED2 CAG CAI HAI 119.919 1.50 +ED2 CAK CAI HAI 119.809 1.50 +ED2 CBA CAK CAI 120.461 1.50 +ED2 CBA CAK HAK 119.732 1.50 +ED2 CAI CAK HAK 119.807 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -286,41 +355,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ED2 sp2_sp3_1 CBC NBH CAB HAB 150.000 10.0 6 -ED2 const_30 CAN CAL CAZ CAF 180.000 10.0 2 -ED2 other_tor_1 NAC CAF CAZ CAL 90.000 10.0 1 -ED2 const_34 CAO CAM CAZ CAF 180.000 10.0 2 -ED2 const_37 CAZ CAM CAO CBB 0.000 10.0 2 -ED2 sp3_sp3_1 NBE CAT CAU NBF 180.000 10.0 3 -ED2 sp3_sp3_10 CAT CAU NBF CAV 180.000 10.0 3 -ED2 sp3_sp3_23 CAU NBF SBI OAE -60.000 10.0 3 -ED2 sp3_sp3_16 CBA CAV NBF CAU 180.000 10.0 3 -ED2 sp2_sp3_27 CAS CBD SBI NBF 30.000 10.0 6 -ED2 const_68 NAX CAQ NBH CAB 180.000 10.0 2 -ED2 const_44 CAW CBC NBH CAB 0.000 10.0 2 -ED2 const_54 NBG CAS CBD SBI 180.000 10.0 2 -ED2 const_76 SBI CBD NAY CAR 180.000 10.0 2 -ED2 const_58 CBD CAS NBG CAA 180.000 10.0 2 -ED2 sp2_sp3_31 CAS NBG CAA HAA 150.000 10.0 6 -ED2 const_62 NAY CAR NBG CAA 180.000 10.0 2 -ED2 const_65 NBG CAR NAY CBD 0.000 10.0 2 -ED2 sp2_sp3_38 CAK CBA CAV NBF -90.000 10.0 6 -ED2 const_78 CAH CAJ CBA CAV 180.000 10.0 2 -ED2 const_sp2_sp2_2 CAI CAK CBA CAV 180.000 5.0 2 -ED2 const_51 NBH CAQ NAX CAP 0.000 10.0 2 -ED2 const_17 CAG CAH CAJ CBA 0.000 10.0 2 -ED2 const_13 CAI CAG CAH CAJ 0.000 10.0 2 -ED2 const_sp2_sp2_9 CAH CAG CAI CAK 0.000 5.0 2 -ED2 const_sp2_sp2_5 CAG CAI CAK CBA 0.000 5.0 2 -ED2 const_49 CBC CAP NAX CAQ 0.000 10.0 2 -ED2 const_46 NAX CAP CBC CAW 180.000 10.0 2 -ED2 sp2_sp3_8 NBH CBC CAW NBE -90.000 10.0 6 -ED2 sp2_sp3_14 CAT NBE CAW CBC 120.000 10.0 6 -ED2 sp2_sp3_20 CAW NBE CAT CAU 120.000 10.0 6 -ED2 sp2_sp2_1 CAN CBB NBE CAW 180.000 5.0 2 -ED2 const_72 CAM CAO CBB NBE 180.000 10.0 2 -ED2 const_22 CAL CAN CBB NBE 180.000 10.0 2 -ED2 const_25 CAZ CAL CAN CBB 0.000 10.0 2 +ED2 sp2_sp3_1 CBC NBH CAB HAB 150.000 20.0 6 +ED2 const_0 CAN CAL CAZ CAF 180.000 0.0 1 +ED2 const_1 CAO CAM CAZ CAF 180.000 0.0 1 +ED2 const_2 CAZ CAM CAO CBB 0.000 0.0 1 +ED2 sp3_sp3_1 NBE CAT CAU NBF 180.000 10.0 3 +ED2 sp3_sp3_2 CAT CAU NBF CAV -60.000 10.0 3 +ED2 sp3_sp3_3 CAU NBF SBI OAE 180.000 10.0 3 +ED2 sp3_sp3_4 CBA CAV NBF CAU 180.000 10.0 3 +ED2 sp2_sp3_2 CAS CBD SBI NBF 30.000 20.0 6 +ED2 const_3 NAX CAQ NBH CAB 180.000 0.0 1 +ED2 const_4 CAW CBC NBH CAB 0.000 0.0 1 +ED2 const_5 NBG CAS CBD SBI 180.000 0.0 1 +ED2 const_6 SBI CBD NAY CAR 180.000 0.0 1 +ED2 const_7 CBD CAS NBG CAA 180.000 0.0 1 +ED2 sp2_sp3_3 CAS NBG CAA HAA 150.000 20.0 6 +ED2 const_8 NAY CAR NBG CAA 180.000 0.0 1 +ED2 const_9 NBG CAR NAY CBD 0.000 0.0 1 +ED2 sp2_sp3_4 CAK CBA CAV NBF -90.000 20.0 6 +ED2 const_10 CAH CAJ CBA CAV 180.000 0.0 1 +ED2 const_11 CAI CAK CBA CAV 180.000 0.0 1 +ED2 const_12 NBH CAQ NAX CAP 0.000 0.0 1 +ED2 const_13 CAG CAH CAJ CBA 0.000 0.0 1 +ED2 const_14 CAI CAG CAH CAJ 0.000 0.0 1 +ED2 const_15 CAH CAG CAI CAK 0.000 0.0 1 +ED2 const_16 CAG CAI CAK CBA 0.000 0.0 1 +ED2 const_17 CBC CAP NAX CAQ 0.000 0.0 1 +ED2 const_18 NAX CAP CBC CAW 180.000 0.0 1 +ED2 sp2_sp3_5 NBH CBC CAW NBE -90.000 20.0 6 +ED2 sp2_sp3_6 CAT NBE CAW CBC 120.000 20.0 6 +ED2 sp2_sp3_7 CAW NBE CAT CAU 120.000 20.0 6 +ED2 sp2_sp2_1 CAN CBB NBE CAW 180.000 5.0 2 +ED2 const_19 CAM CAO CBB NBE 180.000 0.0 1 +ED2 const_20 CAL CAN CBB NBE 180.000 0.0 1 +ED2 const_21 CAZ CAL CAN CBB 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -329,78 +398,109 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -ED2 chir_1 NBF SBI CAU CAV negative -ED2 chir_2 SBI OAE OAD NBF both +ED2 chir_1 NBF SBI CAU CAV both +ED2 chir_2 SBI OAE OAD NBF both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ED2 plan-1 CAF 0.020 -ED2 plan-1 CAL 0.020 -ED2 plan-1 CAM 0.020 -ED2 plan-1 CAN 0.020 -ED2 plan-1 CAO 0.020 -ED2 plan-1 CAZ 0.020 -ED2 plan-1 CBB 0.020 -ED2 plan-1 HAL 0.020 -ED2 plan-1 HAM 0.020 -ED2 plan-1 HAN 0.020 -ED2 plan-1 HAO 0.020 -ED2 plan-1 NBE 0.020 -ED2 plan-2 CAB 0.020 -ED2 plan-2 CAP 0.020 -ED2 plan-2 CAQ 0.020 -ED2 plan-2 CAW 0.020 -ED2 plan-2 CBC 0.020 -ED2 plan-2 HAP 0.020 -ED2 plan-2 HAQ 0.020 -ED2 plan-2 NAX 0.020 -ED2 plan-2 NBH 0.020 -ED2 plan-3 CAA 0.020 -ED2 plan-3 CAR 0.020 -ED2 plan-3 CAS 0.020 -ED2 plan-3 CBD 0.020 -ED2 plan-3 HAR 0.020 -ED2 plan-3 HAS 0.020 -ED2 plan-3 NAY 0.020 -ED2 plan-3 NBG 0.020 -ED2 plan-3 SBI 0.020 -ED2 plan-4 CAG 0.020 -ED2 plan-4 CAH 0.020 -ED2 plan-4 CAI 0.020 -ED2 plan-4 CAJ 0.020 -ED2 plan-4 CAK 0.020 -ED2 plan-4 CAV 0.020 -ED2 plan-4 CBA 0.020 -ED2 plan-4 HAG 0.020 -ED2 plan-4 HAH 0.020 -ED2 plan-4 HAI 0.020 -ED2 plan-4 HAJ 0.020 -ED2 plan-4 HAK 0.020 -ED2 plan-5 CAT 0.020 -ED2 plan-5 CAW 0.020 -ED2 plan-5 CBB 0.020 -ED2 plan-5 NBE 0.020 +ED2 plan-1 CAF 0.020 +ED2 plan-1 CAL 0.020 +ED2 plan-1 CAM 0.020 +ED2 plan-1 CAN 0.020 +ED2 plan-1 CAO 0.020 +ED2 plan-1 CAZ 0.020 +ED2 plan-1 CBB 0.020 +ED2 plan-1 HAL 0.020 +ED2 plan-1 HAM 0.020 +ED2 plan-1 HAN 0.020 +ED2 plan-1 HAO 0.020 +ED2 plan-1 NBE 0.020 +ED2 plan-2 CAB 0.020 +ED2 plan-2 CAP 0.020 +ED2 plan-2 CAQ 0.020 +ED2 plan-2 CAW 0.020 +ED2 plan-2 CBC 0.020 +ED2 plan-2 HAP 0.020 +ED2 plan-2 HAQ 0.020 +ED2 plan-2 NAX 0.020 +ED2 plan-2 NBH 0.020 +ED2 plan-3 CAA 0.020 +ED2 plan-3 CAR 0.020 +ED2 plan-3 CAS 0.020 +ED2 plan-3 CBD 0.020 +ED2 plan-3 HAR 0.020 +ED2 plan-3 HAS 0.020 +ED2 plan-3 NAY 0.020 +ED2 plan-3 NBG 0.020 +ED2 plan-3 SBI 0.020 +ED2 plan-4 CAG 0.020 +ED2 plan-4 CAH 0.020 +ED2 plan-4 CAI 0.020 +ED2 plan-4 CAJ 0.020 +ED2 plan-4 CAK 0.020 +ED2 plan-4 CAV 0.020 +ED2 plan-4 CBA 0.020 +ED2 plan-4 HAG 0.020 +ED2 plan-4 HAH 0.020 +ED2 plan-4 HAI 0.020 +ED2 plan-4 HAJ 0.020 +ED2 plan-4 HAK 0.020 +ED2 plan-5 CAT 0.020 +ED2 plan-5 CAW 0.020 +ED2 plan-5 CBB 0.020 +ED2 plan-5 NBE 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ED2 ring-1 CBB YES +ED2 ring-1 CAN YES +ED2 ring-1 CAL YES +ED2 ring-1 CAZ YES +ED2 ring-1 CAM YES +ED2 ring-1 CAO YES +ED2 ring-2 NBH YES +ED2 ring-2 CAQ YES +ED2 ring-2 NAX YES +ED2 ring-2 CAP YES +ED2 ring-2 CBC YES +ED2 ring-3 CBD YES +ED2 ring-3 CAS YES +ED2 ring-3 NBG YES +ED2 ring-3 CAR YES +ED2 ring-3 NAY YES +ED2 ring-4 CBA YES +ED2 ring-4 CAJ YES +ED2 ring-4 CAH YES +ED2 ring-4 CAG YES +ED2 ring-4 CAI YES +ED2 ring-4 CAK YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -ED2 SMILES ACDLabs 10.04 O=S(=O)(c1ncn(c1)C)N(Cc2ccccc2)CCN(c3ccc(C#N)cc3)Cc4cncn4C -ED2 SMILES_CANONICAL CACTVS 3.341 Cn1cnc(c1)[S](=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4 -ED2 SMILES CACTVS 3.341 Cn1cnc(c1)[S](=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4 -ED2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1cc(nc1)S(=O)(=O)[N@@](CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4 -ED2 SMILES "OpenEye OEToolkits" 1.5.0 Cn1cc(nc1)S(=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4 -ED2 InChI InChI 1.03 InChI=1S/C25H27N7O2S/c1-29-18-25(28-20-29)35(33,34)32(16-22-6-4-3-5-7-22)13-12-31(17-24-15-27-19-30(24)2)23-10-8-21(14-26)9-11-23/h3-11,15,18-20H,12-13,16-17H2,1-2H3 -ED2 InChIKey InChI 1.03 IDHGAQOVWWBGFK-UHFFFAOYSA-N +ED2 SMILES ACDLabs 10.04 "O=S(=O)(c1ncn(c1)C)N(Cc2ccccc2)CCN(c3ccc(C#N)cc3)Cc4cncn4C" +ED2 SMILES_CANONICAL CACTVS 3.341 "Cn1cnc(c1)[S](=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4" +ED2 SMILES CACTVS 3.341 "Cn1cnc(c1)[S](=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4" +ED2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cn1cc(nc1)S(=O)(=O)[N@@](CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4" +ED2 SMILES "OpenEye OEToolkits" 1.5.0 "Cn1cc(nc1)S(=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4" +ED2 InChI InChI 1.03 "InChI=1S/C25H27N7O2S/c1-29-18-25(28-20-29)35(33,34)32(16-22-6-4-3-5-7-22)13-12-31(17-24-15-27-19-30(24)2)23-10-8-21(14-26)9-11-23/h3-11,15,18-20H,12-13,16-17H2,1-2H3" +ED2 InChIKey InChI 1.03 IDHGAQOVWWBGFK-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ED2 acedrg 243 "dictionary generator" -ED2 acedrg_database 11 "data source" -ED2 rdkit 2017.03.2 "Chemoinformatics tool" -ED2 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ED2 acedrg 326 "dictionary generator" +ED2 acedrg_database 12 "data source" +ED2 rdkit 2023.03.3 "Chemoinformatics tool" +ED2 servalcat 0.4.120 'optimization tool' diff --git a/e/ED4.cif b/e/ED4.cif index e1c70fa1c..6e50014f2 100644 --- a/e/ED4.cif +++ b/e/ED4.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,196 +7,285 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ED4 ED4 "tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)[(1-methyl-1H-imidazol-4-yl)sulfonyl]amino}methyl)piperidine-1-carboxylate" NON-POLYMER 82 42 . -# +ED4 ED4 "tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)[(1-methyl-1H-imidazol-4-yl)sulfonyl]amino}methyl)piperidine-1-carboxylate" NON-POLYMER 82 42 . + data_comp_ED4 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ED4 NAF N NSP 0 -75.324 -15.417 0.880 -ED4 CAJ C CSP 0 -74.344 -15.999 1.043 -ED4 CBE C CR6 0 -73.091 -16.683 1.241 -ED4 CAK C CR16 0 -72.761 -17.188 2.499 -ED4 CAM C CR16 0 -71.561 -17.843 2.689 -ED4 CAL C CR16 0 -72.205 -16.842 0.176 -ED4 CAN C CR16 0 -71.005 -17.497 0.366 -ED4 CBF C CR6 0 -70.652 -18.017 1.627 -ED4 NBK N N 0 -69.443 -18.674 1.816 -ED4 CAY C CH2 0 -68.349 -18.020 2.520 -ED4 CBG C CR5 0 -68.017 -18.677 3.826 -ED4 NBN N NT 0 -66.842 -19.417 4.078 -ED4 CAB C CH3 0 -65.744 -19.688 3.152 -ED4 CAP C CR15 0 -66.935 -19.836 5.372 -ED4 NBA N NRD5 0 -68.044 -19.434 5.954 -ED4 CAO C CR15 0 -68.722 -18.711 4.991 -ED4 CAW C CH2 0 -69.214 -20.031 1.307 -ED4 CAX C CH2 0 -69.728 -21.120 2.235 -ED4 NBL N NT 0 -70.067 -22.394 1.556 -ED4 SBP S S3 0 -68.828 -23.400 1.184 -ED4 CBH C CR5 0 -68.023 -23.903 2.643 -ED4 NBB N NRD5 0 -68.610 -24.724 3.537 -ED4 CAQ C CR15 0 -67.725 -24.888 4.498 -ED4 NBM N NT 0 -66.574 -24.196 4.258 -ED4 CAA C CH3 0 -65.364 -24.116 5.071 -ED4 CAR C CR15 0 -66.769 -23.554 3.047 -ED4 OAI O O 0 -67.872 -22.647 0.435 -ED4 OAH O O 0 -69.371 -24.585 0.598 -ED4 CAZ C CH2 0 -71.355 -22.997 1.983 -ED4 CBI C CH1 0 -72.501 -22.847 0.982 -ED4 CAT C CH2 0 -72.910 -21.387 0.770 -ED4 CAV C CH2 0 -72.569 -20.853 -0.610 -ED4 CAS C CH2 0 -72.195 -23.519 -0.357 -ED4 CAU C CH2 0 -73.179 -23.104 -1.436 -ED4 NBJ N NR6 0 -73.171 -21.658 -1.681 -ED4 CBD C C 0 -73.680 -21.158 -2.838 -ED4 OAG O O 0 -74.220 -21.844 -3.681 -ED4 OBC O O2 0 -73.515 -19.822 -2.939 -ED4 CBO C CT 0 -74.605 -18.894 -3.332 -ED4 CAE C CH3 0 -74.164 -17.542 -2.819 -ED4 CAD C CH3 0 -75.939 -19.288 -2.729 -ED4 CAC C CH3 0 -74.659 -18.905 -4.845 -ED4 HAK H H 0 -73.353 -17.085 3.223 -ED4 HAM H H 0 -71.344 -18.182 3.539 -ED4 HAL H H 0 -72.420 -16.504 -0.676 -ED4 HAN H H 0 -70.412 -17.602 -0.357 -ED4 HAY H H 0 -68.584 -17.094 2.690 -ED4 HAYA H H 0 -67.563 -18.021 1.952 -ED4 HAB H H 0 -65.183 -20.390 3.515 -ED4 HABA H H 0 -65.218 -18.883 3.032 -ED4 HABB H H 0 -66.105 -19.971 2.298 -ED4 HAP H H 0 -66.272 -20.355 5.794 -ED4 HAO H H 0 -69.558 -18.300 5.131 -ED4 HAW H H 0 -68.250 -20.157 1.167 -ED4 HAWA H H 0 -69.653 -20.120 0.433 -ED4 HAX H H 0 -70.520 -20.776 2.700 -ED4 HAXA H H 0 -69.045 -21.296 2.917 -ED4 HAQ H H 0 -67.860 -25.417 5.264 -ED4 HAA H H 0 -64.600 -23.954 4.497 -ED4 HAAA H H 0 -65.240 -24.950 5.548 -ED4 HAAB H H 0 -65.451 -23.390 5.707 -ED4 HAR H H 0 -66.153 -22.992 2.602 -ED4 HAZ H H 0 -71.638 -22.590 2.839 -ED4 HAZA H H 0 -71.220 -23.963 2.154 -ED4 HBI H H 0 -73.284 -23.311 1.362 -ED4 HAT H H 0 -73.875 -21.308 0.905 -ED4 HATA H H 0 -72.475 -20.827 1.441 -ED4 HAV H H 0 -71.592 -20.839 -0.725 -ED4 HAVA H H 0 -72.887 -19.926 -0.670 -ED4 HAS H H 0 -72.235 -24.488 -0.246 -ED4 HASA H H 0 -71.291 -23.289 -0.646 -ED4 HAU H H 0 -74.084 -23.380 -1.170 -ED4 HAUA H H 0 -72.954 -23.579 -2.267 -ED4 HAE H H 0 -74.733 -16.851 -3.198 -ED4 HAEA H H 0 -73.242 -17.381 -3.079 -ED4 HAEB H H 0 -74.235 -17.524 -1.850 -ED4 HAD H H 0 -76.559 -18.543 -2.805 -ED4 HADA H H 0 -75.819 -19.512 -1.791 -ED4 HADB H H 0 -76.301 -20.056 -3.202 -ED4 HAC H H 0 -75.020 -19.753 -5.154 -ED4 HACA H H 0 -73.762 -18.787 -5.201 -ED4 HACB H H 0 -75.227 -18.180 -5.154 +ED4 NAF NAF N NSP 0 -76.684 -17.677 3.733 +ED4 CAJ CAJ C CSP 0 -75.550 -17.763 3.615 +ED4 CBE CBE C CR6 0 -74.122 -17.870 3.466 +ED4 CAK CAK C CR16 0 -73.285 -17.673 4.556 +ED4 CAM CAM C CR16 0 -71.918 -17.768 4.414 +ED4 CAL CAL C CR16 0 -73.566 -18.173 2.231 +ED4 CAN CAN C CR16 0 -72.201 -18.274 2.085 +ED4 CBF CBF C CR6 0 -71.308 -18.099 3.175 +ED4 NBK NBK N NH0 0 -69.860 -18.186 3.018 +ED4 CAY CAY C CH2 0 -68.883 -17.469 3.929 +ED4 CBG CBG C CR5 0 -68.197 -18.402 4.894 +ED4 NBN NBN N NH0 0 -66.841 -18.551 5.065 +ED4 CAB CAB C CH3 0 -65.763 -17.842 4.386 +ED4 CAP CAP C CR15 0 -66.666 -19.498 6.017 +ED4 NBA NBA N N20 0 -67.803 -19.977 6.467 +ED4 CAO CAO C CR15 0 -68.777 -19.300 5.767 +ED4 CAW CAW C CH2 0 -69.180 -18.949 1.904 +ED4 CAX CAX C CH2 0 -69.130 -20.446 2.177 +ED4 NBL NBL N N30 0 -68.880 -21.265 0.961 +ED4 SBP SBP S S3 0 -67.304 -21.673 0.689 +ED4 CBH CBH C CR5 0 -66.831 -22.779 1.967 +ED4 NBB NBB N N20 0 -67.075 -24.103 1.916 +ED4 CAQ CAQ C CR15 0 -66.597 -24.628 3.037 +ED4 NBM NBM N NH0 0 -66.041 -23.643 3.828 +ED4 CAA CAA C CH3 0 -65.410 -23.777 5.131 +ED4 CAR CAR C CR15 0 -66.199 -22.469 3.136 +ED4 OAI OAI O O 0 -66.496 -20.501 0.856 +ED4 OAH OAH O O 0 -67.201 -22.404 -0.541 +ED4 CAZ CAZ C CH2 0 -69.940 -22.270 0.592 +ED4 CBI CBI C CH1 0 -71.281 -21.679 0.066 +ED4 CAT CAT C CH2 0 -71.159 -20.924 -1.256 +ED4 CAV CAV C CH2 0 -72.500 -20.390 -1.751 +ED4 CAS CAS C CH2 0 -72.370 -22.746 -0.032 +ED4 CAU CAU C CH2 0 -73.696 -22.170 -0.510 +ED4 NBJ NBJ N NH0 0 -73.543 -21.432 -1.776 +ED4 CBD CBD C C 0 -74.390 -21.670 -2.822 +ED4 OAG OAG O O 0 -75.080 -22.667 -2.908 +ED4 OBC OBC O O 0 -74.352 -20.669 -3.738 +ED4 CBO CBO C CT 0 -75.175 -20.551 -4.975 +ED4 CAE CAE C CH3 0 -74.633 -19.239 -5.531 +ED4 CAD CAD C CH3 0 -76.656 -20.432 -4.611 +ED4 CAC CAC C CH3 0 -74.908 -21.713 -5.933 +ED4 HAK HAK H H 0 -73.650 -17.468 5.402 +ED4 HAM HAM H H 0 -71.379 -17.641 5.174 +ED4 HAL HAL H H 0 -74.124 -18.309 1.481 +ED4 HAN HAN H H 0 -71.858 -18.479 1.234 +ED4 HAY HAY H H 0 -69.353 -16.790 4.436 +ED4 HAYA HAYA H H 0 -68.221 -17.009 3.390 +ED4 HAB HAB H H 0 -64.915 -18.050 4.813 +ED4 HABA HABA H H 0 -65.919 -16.884 4.442 +ED4 HABB HABB H H 0 -65.733 -18.113 3.453 +ED4 HAP HAP H H 0 -65.807 -19.779 6.320 +ED4 HAO HAO H H 0 -69.690 -19.429 5.873 +ED4 HAW HAW H H 0 -68.264 -18.621 1.790 +ED4 HAWA HAWA H H 0 -69.650 -18.791 1.063 +ED4 HAX HAX H H 0 -69.978 -20.716 2.591 +ED4 HAXA HAXA H H 0 -68.419 -20.616 2.829 +ED4 HAQ HAQ H H 0 -66.633 -25.542 3.258 +ED4 HAA HAA H H 0 -64.728 -23.092 5.233 +ED4 HAAA HAAA H H 0 -65.000 -24.656 5.204 +ED4 HAAB HAAB H H 0 -66.079 -23.673 5.828 +ED4 HAR HAR H H 0 -65.923 -21.612 3.413 +ED4 HAZ HAZ H H 0 -70.130 -22.824 1.391 +ED4 HAZA HAZA H H 0 -69.580 -22.877 -0.101 +ED4 HBI HBI H H 0 -71.595 -21.030 0.738 +ED4 HAT HAT H H 0 -70.783 -21.517 -1.939 +ED4 HATA HATA H H 0 -70.542 -20.172 -1.144 +ED4 HAV HAV H H 0 -72.373 -20.020 -2.653 +ED4 HAVA HAVA H H 0 -72.792 -19.653 -1.166 +ED4 HAS HAS H H 0 -72.504 -23.158 0.846 +ED4 HASA HASA H H 0 -72.088 -23.450 -0.651 +ED4 HAU HAU H H 0 -74.056 -21.562 0.177 +ED4 HAUA HAUA H H 0 -74.339 -22.905 -0.620 +ED4 HAE HAE H H 0 -75.090 -19.016 -6.362 +ED4 HAEA HAEA H H 0 -73.679 -19.325 -5.703 +ED4 HAEB HAEB H H 0 -74.773 -18.525 -4.885 +ED4 HAD HAD H H 0 -77.183 -20.265 -5.413 +ED4 HADA HADA H H 0 -76.783 -19.699 -3.982 +ED4 HADB HADB H H 0 -76.960 -21.258 -4.196 +ED4 HAC HAC H H 0 -73.953 -21.784 -6.107 +ED4 HACA HACA H H 0 -75.377 -21.564 -6.774 +ED4 HACB HACB H H 0 -75.220 -22.545 -5.538 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ED4 NAF N(CC[6a]) +ED4 CAJ C(C[6a]C[6a]2)(N) +ED4 CBE C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +ED4 CAK C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +ED4 CAM C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +ED4 CAL C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +ED4 CAN C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +ED4 CBF C[6a](C[6a]C[6a]H)2(NCC){1|C<3>,2|H<1>} +ED4 NBK N(C[6a]C[6a]2)(CC[5a]HH)(CCHH) +ED4 CAY C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2 +ED4 CBG C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CHHN){1|H<1>} +ED4 NBN N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){1|H<1>} +ED4 CAB C(N[5a]C[5a]2)(H)3 +ED4 CAP C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +ED4 NBA N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|C<4>} +ED4 CAO C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +ED4 CAW C(NC[6a]C)(CHHN)(H)2 +ED4 CAX C(CHHN)(NCS)(H)2 +ED4 NBL N(SC[5a]OO)(CC[6]HH)(CCHH) +ED4 SBP S(C[5a]C[5a]N[5a])(NCC)(O)2 +ED4 CBH C[5a](C[5a]N[5a]H)(N[5a]C[5a])(SNOO){1|C<4>,1|H<1>} +ED4 NBB N[5a](C[5a]C[5a]S)(C[5a]N[5a]H){1|C<4>,1|H<1>} +ED4 CAQ C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|H<1>,1|S<4>} +ED4 NBM N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CH3){1|S<4>} +ED4 CAA C(N[5a]C[5a]2)(H)3 +ED4 CAR C[5a](C[5a]N[5a]S)(N[5a]C[5a]C)(H){1|H<1>} +ED4 OAI O(SC[5a]NO) +ED4 OAH O(SC[5a]NO) +ED4 CAZ C(C[6]C[6]2H)(NCS)(H)2 +ED4 CBI C[6](C[6]C[6]HH)2(CHHN)(H){1|N<3>,4|H<1>} +ED4 CAT C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +ED4 CAV C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{2|C<4>,3|H<1>} +ED4 CAS C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +ED4 CAU C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{2|C<4>,3|H<1>} +ED4 NBJ N[6](C[6]C[6]HH)2(COO){1|C<4>,4|H<1>} +ED4 CBD C(N[6]C[6]2)(OC)(O) +ED4 OAG O(CN[6]O) +ED4 OBC O(CN[6]O)(CC3) +ED4 CBO C(CH3)3(OC) +ED4 CAE C(CCCO)(H)3 +ED4 CAD C(CCCO)(H)3 +ED4 CAC C(CCCO)(H)3 +ED4 HAK H(C[6a]C[6a]2) +ED4 HAM H(C[6a]C[6a]2) +ED4 HAL H(C[6a]C[6a]2) +ED4 HAN H(C[6a]C[6a]2) +ED4 HAY H(CC[5a]HN) +ED4 HAYA H(CC[5a]HN) +ED4 HAB H(CN[5a]HH) +ED4 HABA H(CN[5a]HH) +ED4 HABB H(CN[5a]HH) +ED4 HAP H(C[5a]N[5a]2) +ED4 HAO H(C[5a]C[5a]N[5a]) +ED4 HAW H(CCHN) +ED4 HAWA H(CCHN) +ED4 HAX H(CCHN) +ED4 HAXA H(CCHN) +ED4 HAQ H(C[5a]N[5a]2) +ED4 HAA H(CN[5a]HH) +ED4 HAAA H(CN[5a]HH) +ED4 HAAB H(CN[5a]HH) +ED4 HAR H(C[5a]C[5a]N[5a]) +ED4 HAZ H(CC[6]HN) +ED4 HAZA H(CC[6]HN) +ED4 HBI H(C[6]C[6]2C) +ED4 HAT H(C[6]C[6]2H) +ED4 HATA H(C[6]C[6]2H) +ED4 HAV H(C[6]C[6]N[6]H) +ED4 HAVA H(C[6]C[6]N[6]H) +ED4 HAS H(C[6]C[6]2H) +ED4 HASA H(C[6]C[6]2H) +ED4 HAU H(C[6]C[6]N[6]H) +ED4 HAUA H(C[6]C[6]N[6]H) +ED4 HAE H(CCHH) +ED4 HAEA H(CCHH) +ED4 HAEB H(CCHH) +ED4 HAD H(CCHH) +ED4 HADA H(CCHH) +ED4 HADB H(CCHH) +ED4 HAC H(CCHH) +ED4 HACA H(CCHH) +ED4 HACB H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ED4 NAF CAJ TRIPLE n 1.149 0.0200 1.149 0.0200 -ED4 CAJ CBE SINGLE n 1.441 0.0112 1.441 0.0112 -ED4 CBE CAL DOUBLE y 1.392 0.0100 1.392 0.0100 -ED4 CBE CAK SINGLE y 1.392 0.0100 1.392 0.0100 -ED4 CAK CAM DOUBLE y 1.377 0.0100 1.377 0.0100 -ED4 CAM CBF SINGLE y 1.405 0.0100 1.405 0.0100 -ED4 CAL CAN SINGLE y 1.377 0.0100 1.377 0.0100 -ED4 CAN CBF DOUBLE y 1.405 0.0100 1.405 0.0100 -ED4 CBF NBK SINGLE n 1.387 0.0137 1.387 0.0137 -ED4 NBK CAW SINGLE n 1.464 0.0145 1.464 0.0145 -ED4 NBK CAY SINGLE n 1.453 0.0101 1.453 0.0101 -ED4 CAY CBG SINGLE n 1.496 0.0115 1.496 0.0115 -ED4 CBG NBN SINGLE y 1.416 0.0200 1.416 0.0200 -ED4 CBG CAO DOUBLE y 1.361 0.0117 1.361 0.0117 -ED4 NBN CAB SINGLE n 1.461 0.0100 1.461 0.0100 -ED4 NBN CAP SINGLE y 1.368 0.0147 1.368 0.0147 -ED4 CAP NBA DOUBLE y 1.314 0.0110 1.314 0.0110 -ED4 NBA CAO SINGLE y 1.379 0.0100 1.379 0.0100 -ED4 CAW CAX SINGLE n 1.517 0.0145 1.517 0.0145 -ED4 CAX NBL SINGLE n 1.475 0.0100 1.475 0.0100 -ED4 NBL SBP SINGLE n 1.628 0.0109 1.628 0.0109 -ED4 NBL CAZ SINGLE n 1.475 0.0100 1.475 0.0100 -ED4 SBP OAI DOUBLE n 1.429 0.0100 1.429 0.0100 -ED4 SBP OAH DOUBLE n 1.429 0.0100 1.429 0.0100 -ED4 SBP CBH SINGLE n 1.740 0.0137 1.740 0.0137 -ED4 CBH CAR DOUBLE y 1.363 0.0100 1.363 0.0100 -ED4 CBH NBB SINGLE y 1.337 0.0200 1.337 0.0200 -ED4 NBB CAQ DOUBLE y 1.314 0.0106 1.314 0.0106 -ED4 CAQ NBM SINGLE y 1.368 0.0147 1.368 0.0147 -ED4 NBM CAR SINGLE y 1.394 0.0182 1.394 0.0182 -ED4 NBM CAA SINGLE n 1.461 0.0100 1.461 0.0100 -ED4 CAZ CBI SINGLE n 1.524 0.0100 1.524 0.0100 -ED4 CBI CAT SINGLE n 1.527 0.0100 1.527 0.0100 -ED4 CBI CAS SINGLE n 1.527 0.0100 1.527 0.0100 -ED4 CAT CAV SINGLE n 1.516 0.0100 1.516 0.0100 -ED4 CAV NBJ SINGLE n 1.458 0.0100 1.458 0.0100 -ED4 CAS CAU SINGLE n 1.516 0.0100 1.516 0.0100 -ED4 CAU NBJ SINGLE n 1.458 0.0100 1.458 0.0100 -ED4 NBJ CBD SINGLE n 1.350 0.0100 1.350 0.0100 -ED4 CBD OBC SINGLE n 1.338 0.0159 1.338 0.0159 -ED4 CBD OAG DOUBLE n 1.211 0.0100 1.211 0.0100 -ED4 OBC CBO SINGLE n 1.479 0.0100 1.479 0.0100 -ED4 CBO CAD SINGLE n 1.512 0.0110 1.512 0.0110 -ED4 CBO CAC SINGLE n 1.512 0.0110 1.512 0.0110 -ED4 CBO CAE SINGLE n 1.512 0.0110 1.512 0.0110 -ED4 CAK HAK SINGLE n 1.082 0.0130 0.941 0.0168 -ED4 CAM HAM SINGLE n 1.082 0.0130 0.941 0.0138 -ED4 CAL HAL SINGLE n 1.082 0.0130 0.941 0.0168 -ED4 CAN HAN SINGLE n 1.082 0.0130 0.941 0.0138 -ED4 CAY HAY SINGLE n 1.089 0.0100 0.970 0.0100 -ED4 CAY HAYA SINGLE n 1.089 0.0100 0.970 0.0100 -ED4 CAB HAB SINGLE n 1.089 0.0100 0.969 0.0162 -ED4 CAB HABA SINGLE n 1.089 0.0100 0.969 0.0162 -ED4 CAB HABB SINGLE n 1.089 0.0100 0.969 0.0162 -ED4 CAP HAP SINGLE n 1.082 0.0130 0.941 0.0173 -ED4 CAO HAO SINGLE n 1.082 0.0130 0.942 0.0176 -ED4 CAW HAW SINGLE n 1.089 0.0100 0.982 0.0119 -ED4 CAW HAWA SINGLE n 1.089 0.0100 0.982 0.0119 -ED4 CAX HAX SINGLE n 1.089 0.0100 0.982 0.0162 -ED4 CAX HAXA SINGLE n 1.089 0.0100 0.982 0.0162 -ED4 CAQ HAQ SINGLE n 1.082 0.0130 0.941 0.0173 -ED4 CAA HAA SINGLE n 1.089 0.0100 0.969 0.0162 -ED4 CAA HAAA SINGLE n 1.089 0.0100 0.969 0.0162 -ED4 CAA HAAB SINGLE n 1.089 0.0100 0.969 0.0162 -ED4 CAR HAR SINGLE n 1.082 0.0130 0.945 0.0191 -ED4 CAZ HAZ SINGLE n 1.089 0.0100 0.990 0.0100 -ED4 CAZ HAZA SINGLE n 1.089 0.0100 0.990 0.0100 -ED4 CBI HBI SINGLE n 1.089 0.0100 0.986 0.0200 -ED4 CAT HAT SINGLE n 1.089 0.0100 0.977 0.0102 -ED4 CAT HATA SINGLE n 1.089 0.0100 0.977 0.0102 -ED4 CAV HAV SINGLE n 1.089 0.0100 0.983 0.0147 -ED4 CAV HAVA SINGLE n 1.089 0.0100 0.983 0.0147 -ED4 CAS HAS SINGLE n 1.089 0.0100 0.977 0.0102 -ED4 CAS HASA SINGLE n 1.089 0.0100 0.977 0.0102 -ED4 CAU HAU SINGLE n 1.089 0.0100 0.983 0.0147 -ED4 CAU HAUA SINGLE n 1.089 0.0100 0.983 0.0147 -ED4 CAE HAE SINGLE n 1.089 0.0100 0.972 0.0148 -ED4 CAE HAEA SINGLE n 1.089 0.0100 0.972 0.0148 -ED4 CAE HAEB SINGLE n 1.089 0.0100 0.972 0.0148 -ED4 CAD HAD SINGLE n 1.089 0.0100 0.972 0.0148 -ED4 CAD HADA SINGLE n 1.089 0.0100 0.972 0.0148 -ED4 CAD HADB SINGLE n 1.089 0.0100 0.972 0.0148 -ED4 CAC HAC SINGLE n 1.089 0.0100 0.972 0.0148 -ED4 CAC HACA SINGLE n 1.089 0.0100 0.972 0.0148 -ED4 CAC HACB SINGLE n 1.089 0.0100 0.972 0.0148 +ED4 NAF CAJ TRIPLE n 1.143 0.0104 1.143 0.0104 +ED4 CAJ CBE SINGLE n 1.440 0.0107 1.440 0.0107 +ED4 CBE CAL DOUBLE y 1.392 0.0100 1.392 0.0100 +ED4 CBE CAK SINGLE y 1.392 0.0100 1.392 0.0100 +ED4 CAK CAM DOUBLE y 1.377 0.0100 1.377 0.0100 +ED4 CAM CBF SINGLE y 1.405 0.0126 1.405 0.0126 +ED4 CAL CAN SINGLE y 1.377 0.0100 1.377 0.0100 +ED4 CAN CBF DOUBLE y 1.405 0.0126 1.405 0.0126 +ED4 CBF NBK SINGLE n 1.377 0.0200 1.377 0.0200 +ED4 NBK CAW SINGLE n 1.466 0.0189 1.466 0.0189 +ED4 NBK CAY SINGLE n 1.463 0.0200 1.463 0.0200 +ED4 CAY CBG SINGLE n 1.500 0.0113 1.500 0.0113 +ED4 CBG NBN SINGLE y 1.370 0.0111 1.370 0.0111 +ED4 CBG CAO DOUBLE y 1.380 0.0200 1.380 0.0200 +ED4 NBN CAB SINGLE n 1.456 0.0100 1.456 0.0100 +ED4 NBN CAP SINGLE y 1.353 0.0100 1.353 0.0100 +ED4 CAP NBA DOUBLE y 1.314 0.0100 1.314 0.0100 +ED4 NBA CAO SINGLE y 1.377 0.0100 1.377 0.0100 +ED4 CAW CAX SINGLE n 1.521 0.0114 1.521 0.0114 +ED4 CAX NBL SINGLE n 1.475 0.0100 1.475 0.0100 +ED4 NBL SBP SINGLE n 1.639 0.0100 1.639 0.0100 +ED4 NBL CAZ SINGLE n 1.479 0.0145 1.479 0.0145 +ED4 SBP OAI DOUBLE n 1.432 0.0100 1.432 0.0100 +ED4 SBP OAH DOUBLE n 1.432 0.0100 1.432 0.0100 +ED4 SBP CBH SINGLE n 1.751 0.0165 1.751 0.0165 +ED4 CBH CAR DOUBLE y 1.364 0.0100 1.364 0.0100 +ED4 CBH NBB SINGLE y 1.343 0.0200 1.343 0.0200 +ED4 NBB CAQ DOUBLE y 1.326 0.0102 1.326 0.0102 +ED4 CAQ NBM SINGLE y 1.383 0.0200 1.383 0.0200 +ED4 NBM CAR SINGLE y 1.376 0.0173 1.376 0.0173 +ED4 NBM CAA SINGLE n 1.454 0.0200 1.454 0.0200 +ED4 CAZ CBI SINGLE n 1.521 0.0200 1.521 0.0200 +ED4 CBI CAT SINGLE n 1.520 0.0100 1.520 0.0100 +ED4 CBI CAS SINGLE n 1.520 0.0100 1.520 0.0100 +ED4 CAT CAV SINGLE n 1.518 0.0100 1.518 0.0100 +ED4 CAV NBJ SINGLE n 1.459 0.0100 1.459 0.0100 +ED4 CAS CAU SINGLE n 1.518 0.0100 1.518 0.0100 +ED4 CAU NBJ SINGLE n 1.459 0.0100 1.459 0.0100 +ED4 NBJ CBD SINGLE n 1.351 0.0100 1.351 0.0100 +ED4 CBD OBC SINGLE n 1.345 0.0100 1.345 0.0100 +ED4 CBD OAG DOUBLE n 1.212 0.0100 1.212 0.0100 +ED4 OBC CBO SINGLE n 1.479 0.0100 1.479 0.0100 +ED4 CBO CAD SINGLE n 1.512 0.0126 1.512 0.0126 +ED4 CBO CAC SINGLE n 1.512 0.0126 1.512 0.0126 +ED4 CBO CAE SINGLE n 1.512 0.0126 1.512 0.0126 +ED4 CAK HAK SINGLE n 1.085 0.0150 0.944 0.0152 +ED4 CAM HAM SINGLE n 1.085 0.0150 0.942 0.0140 +ED4 CAL HAL SINGLE n 1.085 0.0150 0.944 0.0152 +ED4 CAN HAN SINGLE n 1.085 0.0150 0.942 0.0140 +ED4 CAY HAY SINGLE n 1.092 0.0100 0.970 0.0100 +ED4 CAY HAYA SINGLE n 1.092 0.0100 0.970 0.0100 +ED4 CAB HAB SINGLE n 1.092 0.0100 0.972 0.0165 +ED4 CAB HABA SINGLE n 1.092 0.0100 0.972 0.0165 +ED4 CAB HABB SINGLE n 1.092 0.0100 0.972 0.0165 +ED4 CAP HAP SINGLE n 1.085 0.0150 0.953 0.0200 +ED4 CAO HAO SINGLE n 1.085 0.0150 0.929 0.0143 +ED4 CAW HAW SINGLE n 1.092 0.0100 0.978 0.0140 +ED4 CAW HAWA SINGLE n 1.092 0.0100 0.978 0.0140 +ED4 CAX HAX SINGLE n 1.092 0.0100 0.981 0.0155 +ED4 CAX HAXA SINGLE n 1.092 0.0100 0.981 0.0155 +ED4 CAQ HAQ SINGLE n 1.085 0.0150 0.941 0.0190 +ED4 CAA HAA SINGLE n 1.092 0.0100 0.972 0.0165 +ED4 CAA HAAA SINGLE n 1.092 0.0100 0.972 0.0165 +ED4 CAA HAAB SINGLE n 1.092 0.0100 0.972 0.0165 +ED4 CAR HAR SINGLE n 1.085 0.0150 0.942 0.0200 +ED4 CAZ HAZ SINGLE n 1.092 0.0100 0.990 0.0100 +ED4 CAZ HAZA SINGLE n 1.092 0.0100 0.990 0.0100 +ED4 CBI HBI SINGLE n 1.092 0.0100 0.984 0.0171 +ED4 CAT HAT SINGLE n 1.092 0.0100 0.979 0.0100 +ED4 CAT HATA SINGLE n 1.092 0.0100 0.979 0.0100 +ED4 CAV HAV SINGLE n 1.092 0.0100 0.984 0.0154 +ED4 CAV HAVA SINGLE n 1.092 0.0100 0.984 0.0154 +ED4 CAS HAS SINGLE n 1.092 0.0100 0.979 0.0100 +ED4 CAS HASA SINGLE n 1.092 0.0100 0.979 0.0100 +ED4 CAU HAU SINGLE n 1.092 0.0100 0.984 0.0154 +ED4 CAU HAUA SINGLE n 1.092 0.0100 0.984 0.0154 +ED4 CAE HAE SINGLE n 1.092 0.0100 0.972 0.0176 +ED4 CAE HAEA SINGLE n 1.092 0.0100 0.972 0.0176 +ED4 CAE HAEB SINGLE n 1.092 0.0100 0.972 0.0176 +ED4 CAD HAD SINGLE n 1.092 0.0100 0.972 0.0176 +ED4 CAD HADA SINGLE n 1.092 0.0100 0.972 0.0176 +ED4 CAD HADB SINGLE n 1.092 0.0100 0.972 0.0176 +ED4 CAC HAC SINGLE n 1.092 0.0100 0.972 0.0176 +ED4 CAC HACA SINGLE n 1.092 0.0100 0.972 0.0176 +ED4 CAC HACB SINGLE n 1.092 0.0100 0.972 0.0176 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -205,160 +293,161 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ED4 NAF CAJ CBE 177.968 1.50 -ED4 CAJ CBE CAL 120.000 1.50 -ED4 CAJ CBE CAK 120.000 1.50 -ED4 CAL CBE CAK 120.000 1.50 -ED4 CBE CAK CAM 120.156 1.50 -ED4 CBE CAK HAK 120.303 1.50 -ED4 CAM CAK HAK 119.541 1.50 -ED4 CAK CAM CBF 120.984 1.50 -ED4 CAK CAM HAM 119.744 1.50 -ED4 CBF CAM HAM 119.272 1.50 -ED4 CBE CAL CAN 120.156 1.50 -ED4 CBE CAL HAL 120.303 1.50 -ED4 CAN CAL HAL 119.541 1.50 -ED4 CAL CAN CBF 120.984 1.50 -ED4 CAL CAN HAN 119.744 1.50 -ED4 CBF CAN HAN 119.272 1.50 -ED4 CAM CBF CAN 117.721 1.50 -ED4 CAM CBF NBK 121.140 1.50 -ED4 CAN CBF NBK 121.140 1.50 -ED4 CBF NBK CAW 122.040 1.50 -ED4 CBF NBK CAY 120.510 1.50 -ED4 CAW NBK CAY 117.450 1.50 -ED4 NBK CAY CBG 112.347 2.26 -ED4 NBK CAY HAY 109.085 1.50 -ED4 NBK CAY HAYA 109.085 1.50 -ED4 CBG CAY HAY 108.975 1.50 -ED4 CBG CAY HAYA 108.975 1.50 -ED4 HAY CAY HAYA 107.774 1.50 -ED4 CAY CBG NBN 123.469 1.50 -ED4 CAY CBG CAO 129.001 2.99 -ED4 NBN CBG CAO 107.530 2.05 -ED4 CBG NBN CAB 123.852 2.56 -ED4 CBG NBN CAP 108.641 1.96 -ED4 CAB NBN CAP 124.795 3.00 -ED4 NBN CAB HAB 109.303 1.50 -ED4 NBN CAB HABA 109.303 1.50 -ED4 NBN CAB HABB 109.303 1.50 -ED4 HAB CAB HABA 109.448 1.52 -ED4 HAB CAB HABB 109.448 1.52 -ED4 HABA CAB HABB 109.448 1.52 -ED4 NBN CAP NBA 113.063 1.50 -ED4 NBN CAP HAP 122.850 1.68 -ED4 NBA CAP HAP 124.087 1.50 -ED4 CAP NBA CAO 104.800 1.50 -ED4 CBG CAO NBA 110.592 1.50 -ED4 CBG CAO HAO 125.213 1.50 -ED4 NBA CAO HAO 124.195 2.11 -ED4 NBK CAW CAX 113.499 1.96 -ED4 NBK CAW HAW 108.897 1.50 -ED4 NBK CAW HAWA 108.897 1.50 -ED4 CAX CAW HAW 109.260 1.50 -ED4 CAX CAW HAWA 109.260 1.50 -ED4 HAW CAW HAWA 107.732 1.50 -ED4 CAW CAX NBL 112.826 2.32 -ED4 CAW CAX HAX 109.201 1.50 -ED4 CAW CAX HAXA 109.201 1.50 -ED4 NBL CAX HAX 109.008 1.50 -ED4 NBL CAX HAXA 109.008 1.50 -ED4 HAX CAX HAXA 107.973 1.50 -ED4 CAX NBL SBP 117.766 1.72 -ED4 CAX NBL CAZ 112.583 2.58 -ED4 SBP NBL CAZ 117.766 1.72 -ED4 NBL SBP OAI 107.265 1.50 -ED4 NBL SBP OAH 107.265 1.50 -ED4 NBL SBP CBH 109.471 3.00 -ED4 OAI SBP OAH 119.673 1.50 -ED4 OAI SBP CBH 107.103 1.50 -ED4 OAH SBP CBH 107.103 1.50 -ED4 SBP CBH CAR 126.836 2.00 -ED4 SBP CBH NBB 121.708 1.75 -ED4 CAR CBH NBB 111.456 1.50 -ED4 CBH NBB CAQ 105.462 1.50 -ED4 NBB CAQ NBM 113.014 1.50 -ED4 NBB CAQ HAQ 124.184 1.50 -ED4 NBM CAQ HAQ 122.802 1.68 -ED4 CAQ NBM CAR 108.641 1.96 -ED4 CAQ NBM CAA 124.795 3.00 -ED4 CAR NBM CAA 123.481 2.04 -ED4 NBM CAA HAA 109.303 1.50 -ED4 NBM CAA HAAA 109.303 1.50 -ED4 NBM CAA HAAB 109.303 1.50 -ED4 HAA CAA HAAA 109.448 1.52 -ED4 HAA CAA HAAB 109.448 1.52 -ED4 HAAA CAA HAAB 109.448 1.52 -ED4 CBH CAR NBM 107.890 2.05 -ED4 CBH CAR HAR 126.829 1.50 -ED4 NBM CAR HAR 125.281 1.80 -ED4 NBL CAZ CBI 113.555 1.50 -ED4 NBL CAZ HAZ 108.989 1.50 -ED4 NBL CAZ HAZA 108.989 1.50 -ED4 CBI CAZ HAZ 109.001 1.50 -ED4 CBI CAZ HAZA 109.001 1.50 -ED4 HAZ CAZ HAZA 108.244 1.51 -ED4 CAZ CBI CAT 111.055 1.50 -ED4 CAZ CBI CAS 111.055 1.50 -ED4 CAZ CBI HBI 108.010 1.50 -ED4 CAT CBI CAS 109.460 1.50 -ED4 CAT CBI HBI 107.583 1.50 -ED4 CAS CBI HBI 107.583 1.50 -ED4 CBI CAT CAV 112.062 1.50 -ED4 CBI CAT HAT 109.229 1.50 -ED4 CBI CAT HATA 109.229 1.50 -ED4 CAV CAT HAT 109.101 1.50 -ED4 CAV CAT HATA 109.101 1.50 -ED4 HAT CAT HATA 107.890 1.50 -ED4 CAT CAV NBJ 110.764 1.50 -ED4 CAT CAV HAV 109.668 1.50 -ED4 CAT CAV HAVA 109.668 1.50 -ED4 NBJ CAV HAV 109.563 1.50 -ED4 NBJ CAV HAVA 109.563 1.50 -ED4 HAV CAV HAVA 108.159 1.50 -ED4 CBI CAS CAU 112.062 1.50 -ED4 CBI CAS HAS 109.229 1.50 -ED4 CBI CAS HASA 109.229 1.50 -ED4 CAU CAS HAS 109.101 1.50 -ED4 CAU CAS HASA 109.101 1.50 -ED4 HAS CAS HASA 107.890 1.50 -ED4 CAS CAU NBJ 110.764 1.50 -ED4 CAS CAU HAU 109.668 1.50 -ED4 CAS CAU HAUA 109.668 1.50 -ED4 NBJ CAU HAU 109.563 1.50 -ED4 NBJ CAU HAUA 109.563 1.50 -ED4 HAU CAU HAUA 108.159 1.50 -ED4 CAV NBJ CAU 113.865 1.50 -ED4 CAV NBJ CBD 123.068 2.38 -ED4 CAU NBJ CBD 123.068 2.38 -ED4 NBJ CBD OBC 111.067 1.50 -ED4 NBJ CBD OAG 123.714 1.50 -ED4 OBC CBD OAG 125.219 1.50 -ED4 CBD OBC CBO 121.000 1.50 -ED4 OBC CBO CAD 107.257 3.00 -ED4 OBC CBO CAC 107.257 3.00 -ED4 OBC CBO CAE 107.257 3.00 -ED4 CAD CBO CAC 111.547 1.50 -ED4 CAD CBO CAE 111.547 1.50 -ED4 CAC CBO CAE 111.547 1.50 -ED4 CBO CAE HAE 109.487 1.50 -ED4 CBO CAE HAEA 109.487 1.50 -ED4 CBO CAE HAEB 109.487 1.50 -ED4 HAE CAE HAEA 109.441 1.50 -ED4 HAE CAE HAEB 109.441 1.50 -ED4 HAEA CAE HAEB 109.441 1.50 -ED4 CBO CAD HAD 109.487 1.50 -ED4 CBO CAD HADA 109.487 1.50 -ED4 CBO CAD HADB 109.487 1.50 -ED4 HAD CAD HADA 109.441 1.50 -ED4 HAD CAD HADB 109.441 1.50 -ED4 HADA CAD HADB 109.441 1.50 -ED4 CBO CAC HAC 109.487 1.50 -ED4 CBO CAC HACA 109.487 1.50 -ED4 CBO CAC HACB 109.487 1.50 -ED4 HAC CAC HACA 109.441 1.50 -ED4 HAC CAC HACB 109.441 1.50 -ED4 HACA CAC HACB 109.441 1.50 +ED4 NAF CAJ CBE 180.000 3.00 +ED4 CAJ CBE CAL 120.046 1.50 +ED4 CAJ CBE CAK 120.046 1.50 +ED4 CAL CBE CAK 119.907 1.50 +ED4 CBE CAK CAM 120.351 1.50 +ED4 CBE CAK HAK 120.185 1.50 +ED4 CAM CAK HAK 119.464 1.50 +ED4 CAK CAM CBF 120.914 1.50 +ED4 CAK CAM HAM 119.788 1.50 +ED4 CBF CAM HAM 119.298 1.50 +ED4 CBE CAL CAN 120.351 1.50 +ED4 CBE CAL HAL 120.185 1.50 +ED4 CAN CAL HAL 119.464 1.50 +ED4 CAL CAN CBF 120.914 1.50 +ED4 CAL CAN HAN 119.788 1.50 +ED4 CBF CAN HAN 119.298 1.50 +ED4 CAM CBF CAN 117.563 2.01 +ED4 CAM CBF NBK 121.218 1.50 +ED4 CAN CBF NBK 121.218 1.50 +ED4 CBF NBK CAW 122.485 1.71 +ED4 CBF NBK CAY 120.862 1.86 +ED4 CAW NBK CAY 116.653 3.00 +ED4 NBK CAY CBG 112.034 3.00 +ED4 NBK CAY HAY 108.988 1.50 +ED4 NBK CAY HAYA 108.988 1.50 +ED4 CBG CAY HAY 109.019 1.50 +ED4 CBG CAY HAYA 109.019 1.50 +ED4 HAY CAY HAYA 107.857 1.50 +ED4 CAY CBG NBN 124.240 1.50 +ED4 CAY CBG CAO 129.952 3.00 +ED4 NBN CBG CAO 105.808 1.50 +ED4 CBG NBN CAB 126.525 1.50 +ED4 CBG NBN CAP 107.323 1.50 +ED4 CAB NBN CAP 126.152 2.62 +ED4 NBN CAB HAB 109.456 1.50 +ED4 NBN CAB HABA 109.456 1.50 +ED4 NBN CAB HABB 109.456 1.50 +ED4 HAB CAB HABA 109.457 2.81 +ED4 HAB CAB HABB 109.457 2.81 +ED4 HABA CAB HABB 109.457 2.81 +ED4 NBN CAP NBA 112.345 1.50 +ED4 NBN CAP HAP 123.215 1.50 +ED4 NBA CAP HAP 124.440 2.31 +ED4 CAP NBA CAO 104.663 1.50 +ED4 CBG CAO NBA 109.861 2.34 +ED4 CBG CAO HAO 125.190 1.50 +ED4 NBA CAO HAO 124.950 3.00 +ED4 NBK CAW CAX 113.320 3.00 +ED4 NBK CAW HAW 108.965 1.50 +ED4 NBK CAW HAWA 108.965 1.50 +ED4 CAX CAW HAW 109.366 1.50 +ED4 CAX CAW HAWA 109.366 1.50 +ED4 HAW CAW HAWA 108.199 1.50 +ED4 CAW CAX NBL 112.798 3.00 +ED4 CAW CAX HAX 109.275 1.50 +ED4 CAW CAX HAXA 109.275 1.50 +ED4 NBL CAX HAX 109.015 1.50 +ED4 NBL CAX HAXA 109.015 1.50 +ED4 HAX CAX HAXA 108.229 1.50 +ED4 CAX NBL SBP 117.515 3.00 +ED4 CAX NBL CAZ 112.895 3.00 +ED4 SBP NBL CAZ 117.515 3.00 +ED4 NBL SBP OAI 107.170 2.32 +ED4 NBL SBP OAH 107.170 2.32 +ED4 NBL SBP CBH 107.493 1.50 +ED4 OAI SBP OAH 120.309 1.50 +ED4 OAI SBP CBH 107.059 1.50 +ED4 OAH SBP CBH 107.059 1.50 +ED4 SBP CBH CAR 128.437 3.00 +ED4 SBP CBH NBB 122.446 2.33 +ED4 CAR CBH NBB 109.117 2.50 +ED4 CBH NBB CAQ 106.455 1.50 +ED4 NBB CAQ NBM 110.520 3.00 +ED4 NBB CAQ HAQ 124.555 2.00 +ED4 NBM CAQ HAQ 124.925 3.00 +ED4 CAQ NBM CAR 106.745 1.73 +ED4 CAQ NBM CAA 127.903 3.00 +ED4 CAR NBM CAA 125.351 2.56 +ED4 NBM CAA HAA 109.477 1.50 +ED4 NBM CAA HAAA 109.477 1.50 +ED4 NBM CAA HAAB 109.477 1.50 +ED4 HAA CAA HAAA 109.457 2.81 +ED4 HAA CAA HAAB 109.457 2.81 +ED4 HAAA CAA HAAB 109.457 2.81 +ED4 CBH CAR NBM 107.163 1.50 +ED4 CBH CAR HAR 126.344 3.00 +ED4 NBM CAR HAR 126.493 3.00 +ED4 NBL CAZ CBI 113.604 1.50 +ED4 NBL CAZ HAZ 109.032 1.50 +ED4 NBL CAZ HAZA 109.032 1.50 +ED4 CBI CAZ HAZ 109.139 1.50 +ED4 CBI CAZ HAZA 109.139 1.50 +ED4 HAZ CAZ HAZA 108.094 1.52 +ED4 CAZ CBI CAT 111.204 2.78 +ED4 CAZ CBI CAS 111.204 2.78 +ED4 CAZ CBI HBI 107.864 1.50 +ED4 CAT CBI CAS 111.700 3.00 +ED4 CAT CBI HBI 109.803 3.00 +ED4 CAS CBI HBI 109.803 3.00 +ED4 CBI CAT CAV 111.885 1.50 +ED4 CBI CAT HAT 109.579 1.50 +ED4 CBI CAT HATA 109.579 1.50 +ED4 CAV CAT HAT 109.170 1.50 +ED4 CAV CAT HATA 109.170 1.50 +ED4 HAT CAT HATA 107.941 1.50 +ED4 CAT CAV NBJ 110.612 1.50 +ED4 CAT CAV HAV 109.691 1.50 +ED4 CAT CAV HAVA 109.691 1.50 +ED4 NBJ CAV HAV 109.510 1.50 +ED4 NBJ CAV HAVA 109.510 1.50 +ED4 HAV CAV HAVA 108.220 1.50 +ED4 CBI CAS CAU 111.885 1.50 +ED4 CBI CAS HAS 109.579 1.50 +ED4 CBI CAS HASA 109.579 1.50 +ED4 CAU CAS HAS 109.170 1.50 +ED4 CAU CAS HASA 109.170 1.50 +ED4 HAS CAS HASA 107.941 1.50 +ED4 CAS CAU NBJ 110.612 1.50 +ED4 CAS CAU HAU 109.691 1.50 +ED4 CAS CAU HAUA 109.691 1.50 +ED4 NBJ CAU HAU 109.510 1.50 +ED4 NBJ CAU HAUA 109.510 1.50 +ED4 HAU CAU HAUA 108.220 1.50 +ED4 CAV NBJ CAU 115.075 1.50 +ED4 CAV NBJ CBD 122.463 3.00 +ED4 CAU NBJ CBD 122.463 3.00 +ED4 NBJ CBD OBC 110.945 1.50 +ED4 NBJ CBD OAG 123.902 1.50 +ED4 OBC CBD OAG 125.153 1.50 +ED4 CBD OBC CBO 121.033 1.50 +ED4 OBC CBO CAD 107.261 3.00 +ED4 OBC CBO CAC 107.261 3.00 +ED4 OBC CBO CAE 107.261 3.00 +ED4 CAD CBO CAC 111.556 1.74 +ED4 CAD CBO CAE 111.556 1.74 +ED4 CAC CBO CAE 111.556 1.74 +ED4 CBO CAE HAE 109.498 1.50 +ED4 CBO CAE HAEA 109.498 1.50 +ED4 CBO CAE HAEB 109.498 1.50 +ED4 HAE CAE HAEA 109.423 1.92 +ED4 HAE CAE HAEB 109.423 1.92 +ED4 HAEA CAE HAEB 109.423 1.92 +ED4 CBO CAD HAD 109.498 1.50 +ED4 CBO CAD HADA 109.498 1.50 +ED4 CBO CAD HADB 109.498 1.50 +ED4 HAD CAD HADA 109.423 1.92 +ED4 HAD CAD HADB 109.423 1.92 +ED4 HADA CAD HADB 109.423 1.92 +ED4 CBO CAC HAC 109.498 1.50 +ED4 CBO CAC HACA 109.498 1.50 +ED4 CBO CAC HACB 109.498 1.50 +ED4 HAC CAC HACA 109.423 1.92 +ED4 HAC CAC HACB 109.423 1.92 +ED4 HACA CAC HACB 109.423 1.92 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -369,47 +458,47 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ED4 const_24 CAY CBG NBN CAB 0.000 10.0 2 -ED4 const_52 NBA CAO CBG CAY 180.000 10.0 2 -ED4 sp2_sp3_31 CBG NBN CAB HAB 150.000 10.0 6 -ED4 const_26 NBA CAP NBN CAB 180.000 10.0 2 -ED4 const_29 NBN CAP NBA CAO 0.000 10.0 2 -ED4 const_31 CBG CAO NBA CAP 0.000 10.0 2 -ED4 sp3_sp3_28 NBK CAW CAX NBL 180.000 10.0 3 -ED4 sp3_sp3_37 CAW CAX NBL SBP 180.000 10.0 3 -ED4 sp3_sp3_44 CAX NBL SBP OAI -60.000 10.0 3 -ED4 sp3_sp3_49 CBI CAZ NBL CAX 180.000 10.0 3 -ED4 sp2_sp3_39 CAR CBH SBP NBL 30.000 10.0 6 -ED4 other_tor_1 NAF CAJ CBE CAL 90.000 10.0 1 -ED4 const_56 SBP CBH NBB CAQ 180.000 10.0 2 -ED4 const_34 NBM CAR CBH SBP 180.000 10.0 2 -ED4 const_45 NBM CAQ NBB CBH 0.000 10.0 2 -ED4 const_42 NBB CAQ NBM CAA 180.000 10.0 2 -ED4 sp2_sp3_43 CAQ NBM CAA HAA 150.000 10.0 6 -ED4 const_38 CBH CAR NBM CAA 180.000 10.0 2 -ED4 sp3_sp3_56 NBL CAZ CBI CAT -60.000 10.0 3 -ED4 sp3_sp3_3 CAV CAT CBI CAZ -60.000 10.0 3 -ED4 sp3_sp3_65 CAU CAS CBI CAZ -60.000 10.0 3 -ED4 const_48 CAM CAK CBE CAJ 180.000 10.0 2 -ED4 const_sp2_sp2_2 CAN CAL CBE CAJ 180.000 5.0 2 -ED4 sp3_sp3_10 CBI CAT CAV NBJ -60.000 10.0 3 -ED4 sp2_sp3_4 CBD NBJ CAV CAT 180.000 10.0 6 -ED4 sp3_sp3_19 CBI CAS CAU NBJ 60.000 10.0 3 -ED4 sp2_sp3_10 CBD NBJ CAU CAS 180.000 10.0 6 -ED4 sp2_sp2_5 OBC CBD NBJ CAV 180.000 5.0 2 -ED4 sp2_sp2_10 OAG CBD OBC CBO 0.000 5.0 2 -ED4 sp3_sp3_73 CAD CBO OBC CBD 180.000 10.0 3 -ED4 sp3_sp3_94 HAE CAE CBO OBC 180.000 10.0 3 -ED4 sp3_sp3_76 HAD CAD CBO OBC 180.000 10.0 3 -ED4 sp3_sp3_86 HAC CAC CBO OBC -60.000 10.0 3 -ED4 const_17 CBE CAK CAM CBF 0.000 10.0 2 -ED4 const_14 CAK CAM CBF NBK 180.000 10.0 2 -ED4 const_sp2_sp2_5 CBE CAL CAN CBF 0.000 5.0 2 -ED4 const_10 CAL CAN CBF NBK 180.000 10.0 2 -ED4 sp2_sp2_1 CAM CBF NBK CAW 180.000 5.0 2 -ED4 sp2_sp3_17 CAY NBK CAW CAX -60.000 10.0 6 -ED4 sp2_sp3_23 CAW NBK CAY CBG -60.000 10.0 6 -ED4 sp2_sp3_26 NBN CBG CAY NBK -90.000 10.0 6 +ED4 const_0 CAY CBG NBN CAB 0.000 0.0 1 +ED4 const_1 NBA CAO CBG CAY 180.000 0.0 1 +ED4 sp2_sp3_1 CBG NBN CAB HAB 150.000 20.0 6 +ED4 const_2 NBA CAP NBN CAB 180.000 0.0 1 +ED4 const_3 NBN CAP NBA CAO 0.000 0.0 1 +ED4 const_4 CBG CAO NBA CAP 0.000 0.0 1 +ED4 sp3_sp3_1 NBK CAW CAX NBL 180.000 10.0 3 +ED4 sp3_sp3_2 CAW CAX NBL SBP 180.000 10.0 3 +ED4 sp3_sp3_3 CAX NBL SBP OAI 180.000 10.0 3 +ED4 sp3_sp3_4 CBI CAZ NBL CAX 180.000 10.0 3 +ED4 sp2_sp3_2 CAR CBH SBP NBL 30.000 20.0 6 +ED4 const_5 SBP CBH NBB CAQ 180.000 0.0 1 +ED4 const_6 NBM CAR CBH SBP 180.000 0.0 1 +ED4 const_7 NBM CAQ NBB CBH 0.000 0.0 1 +ED4 const_8 NBB CAQ NBM CAA 180.000 0.0 1 +ED4 sp2_sp3_3 CAQ NBM CAA HAA 150.000 20.0 6 +ED4 const_9 CBH CAR NBM CAA 180.000 0.0 1 +ED4 sp3_sp3_5 NBL CAZ CBI CAT -60.000 10.0 3 +ED4 sp3_sp3_6 CAV CAT CBI CAZ -60.000 10.0 3 +ED4 sp3_sp3_7 CAU CAS CBI CAZ -60.000 10.0 3 +ED4 const_10 CAM CAK CBE CAJ 180.000 0.0 1 +ED4 const_11 CAN CAL CBE CAJ 180.000 0.0 1 +ED4 sp3_sp3_8 CBI CAT CAV NBJ -60.000 10.0 3 +ED4 sp2_sp3_4 CBD NBJ CAV CAT 180.000 20.0 6 +ED4 sp3_sp3_9 CBI CAS CAU NBJ 60.000 10.0 3 +ED4 sp2_sp3_5 CBD NBJ CAU CAS 180.000 20.0 6 +ED4 sp2_sp2_1 OBC CBD NBJ CAV 180.000 5.0 2 +ED4 sp2_sp2_2 OAG CBD OBC CBO 0.000 5.0 2 +ED4 sp2_sp3_6 CAD CBO OBC CBD 180.000 20.0 3 +ED4 sp3_sp3_10 HAE CAE CBO OBC 180.000 10.0 3 +ED4 sp3_sp3_11 HAD CAD CBO OBC 180.000 10.0 3 +ED4 sp3_sp3_12 HAC CAC CBO OBC -60.000 10.0 3 +ED4 const_12 CBE CAK CAM CBF 0.000 0.0 1 +ED4 const_13 CAK CAM CBF NBK 180.000 0.0 1 +ED4 const_14 CBE CAL CAN CBF 0.000 0.0 1 +ED4 const_15 CAL CAN CBF NBK 180.000 0.0 1 +ED4 sp2_sp2_3 CAM CBF NBK CAW 180.000 5.0 2 +ED4 sp2_sp3_7 CAY NBK CAW CAX -60.000 20.0 6 +ED4 sp2_sp3_8 CAW NBK CAY CBG -60.000 20.0 6 +ED4 sp2_sp3_9 NBN CBG CAY NBK -90.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -418,76 +507,107 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -ED4 chir_1 NBL SBP CAX CAZ positive -ED4 chir_2 SBP OAI OAH NBL both -ED4 chir_3 CBI CAZ CAT CAS both -ED4 chir_4 CBO OBC CAD CAC both +ED4 chir_1 NBL SBP CAX CAZ both +ED4 chir_2 SBP OAI OAH NBL both +ED4 chir_3 CBI CAZ CAT CAS both +ED4 chir_4 CBO OBC CAD CAC both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ED4 plan-1 CAB 0.020 -ED4 plan-1 CAO 0.020 -ED4 plan-1 CAP 0.020 -ED4 plan-1 CAY 0.020 -ED4 plan-1 CBG 0.020 -ED4 plan-1 HAO 0.020 -ED4 plan-1 HAP 0.020 -ED4 plan-1 NBA 0.020 -ED4 plan-1 NBN 0.020 -ED4 plan-2 CAA 0.020 -ED4 plan-2 CAQ 0.020 -ED4 plan-2 CAR 0.020 -ED4 plan-2 CBH 0.020 -ED4 plan-2 HAQ 0.020 -ED4 plan-2 HAR 0.020 -ED4 plan-2 NBB 0.020 -ED4 plan-2 NBM 0.020 -ED4 plan-2 SBP 0.020 -ED4 plan-3 CAJ 0.020 -ED4 plan-3 CAK 0.020 -ED4 plan-3 CAL 0.020 -ED4 plan-3 CAM 0.020 -ED4 plan-3 CAN 0.020 -ED4 plan-3 CBE 0.020 -ED4 plan-3 CBF 0.020 -ED4 plan-3 HAK 0.020 -ED4 plan-3 HAL 0.020 -ED4 plan-3 HAM 0.020 -ED4 plan-3 HAN 0.020 -ED4 plan-3 NBK 0.020 -ED4 plan-4 CAW 0.020 -ED4 plan-4 CAY 0.020 -ED4 plan-4 CBF 0.020 -ED4 plan-4 NBK 0.020 -ED4 plan-5 CAU 0.020 -ED4 plan-5 CAV 0.020 -ED4 plan-5 CBD 0.020 -ED4 plan-5 NBJ 0.020 -ED4 plan-6 CBD 0.020 -ED4 plan-6 NBJ 0.020 -ED4 plan-6 OAG 0.020 -ED4 plan-6 OBC 0.020 +ED4 plan-1 CAB 0.020 +ED4 plan-1 CAO 0.020 +ED4 plan-1 CAP 0.020 +ED4 plan-1 CAY 0.020 +ED4 plan-1 CBG 0.020 +ED4 plan-1 HAO 0.020 +ED4 plan-1 HAP 0.020 +ED4 plan-1 NBA 0.020 +ED4 plan-1 NBN 0.020 +ED4 plan-2 CAA 0.020 +ED4 plan-2 CAQ 0.020 +ED4 plan-2 CAR 0.020 +ED4 plan-2 CBH 0.020 +ED4 plan-2 HAQ 0.020 +ED4 plan-2 HAR 0.020 +ED4 plan-2 NBB 0.020 +ED4 plan-2 NBM 0.020 +ED4 plan-2 SBP 0.020 +ED4 plan-3 CAJ 0.020 +ED4 plan-3 CAK 0.020 +ED4 plan-3 CAL 0.020 +ED4 plan-3 CAM 0.020 +ED4 plan-3 CAN 0.020 +ED4 plan-3 CBE 0.020 +ED4 plan-3 CBF 0.020 +ED4 plan-3 HAK 0.020 +ED4 plan-3 HAL 0.020 +ED4 plan-3 HAM 0.020 +ED4 plan-3 HAN 0.020 +ED4 plan-3 NBK 0.020 +ED4 plan-4 CAW 0.020 +ED4 plan-4 CAY 0.020 +ED4 plan-4 CBF 0.020 +ED4 plan-4 NBK 0.020 +ED4 plan-5 CAU 0.020 +ED4 plan-5 CAV 0.020 +ED4 plan-5 CBD 0.020 +ED4 plan-5 NBJ 0.020 +ED4 plan-6 CBD 0.020 +ED4 plan-6 NBJ 0.020 +ED4 plan-6 OAG 0.020 +ED4 plan-6 OBC 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ED4 ring-1 CBG YES +ED4 ring-1 NBN YES +ED4 ring-1 CAP YES +ED4 ring-1 NBA YES +ED4 ring-1 CAO YES +ED4 ring-2 CBH YES +ED4 ring-2 NBB YES +ED4 ring-2 CAQ YES +ED4 ring-2 NBM YES +ED4 ring-2 CAR YES +ED4 ring-3 CBI NO +ED4 ring-3 CAT NO +ED4 ring-3 CAV NO +ED4 ring-3 CAS NO +ED4 ring-3 CAU NO +ED4 ring-3 NBJ NO +ED4 ring-4 CBE YES +ED4 ring-4 CAK YES +ED4 ring-4 CAM YES +ED4 ring-4 CAL YES +ED4 ring-4 CAN YES +ED4 ring-4 CBF YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -ED4 SMILES ACDLabs 10.04 O=S(=O)(c1ncn(c1)C)N(CC2CCN(C(=O)OC(C)(C)C)CC2)CCN(c3ccc(C#N)cc3)Cc4cncn4C -ED4 SMILES_CANONICAL CACTVS 3.341 Cn1cnc(c1)[S](=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)CC4CCN(CC4)C(=O)OC(C)(C)C -ED4 SMILES CACTVS 3.341 Cn1cnc(c1)[S](=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)CC4CCN(CC4)C(=O)OC(C)(C)C -ED4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)OC(=O)N1CCC(CC1)C[N@@](CCN(Cc2cncn2C)c3ccc(cc3)C#N)S(=O)(=O)c4cn(cn4)C -ED4 SMILES "OpenEye OEToolkits" 1.5.0 CC(C)(C)OC(=O)N1CCC(CC1)CN(CCN(Cc2cncn2C)c3ccc(cc3)C#N)S(=O)(=O)c4cn(cn4)C -ED4 InChI InChI 1.03 InChI=1S/C29H40N8O4S/c1-29(2,3)41-28(38)35-12-10-24(11-13-35)18-37(42(39,40)27-20-33(4)22-32-27)15-14-36(19-26-17-31-21-34(26)5)25-8-6-23(16-30)7-9-25/h6-9,17,20-22,24H,10-15,18-19H2,1-5H3 -ED4 InChIKey InChI 1.03 NYTPJJDEMIZHPE-UHFFFAOYSA-N +ED4 SMILES ACDLabs 10.04 "O=S(=O)(c1ncn(c1)C)N(CC2CCN(C(=O)OC(C)(C)C)CC2)CCN(c3ccc(C#N)cc3)Cc4cncn4C" +ED4 SMILES_CANONICAL CACTVS 3.341 "Cn1cnc(c1)[S](=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)CC4CCN(CC4)C(=O)OC(C)(C)C" +ED4 SMILES CACTVS 3.341 "Cn1cnc(c1)[S](=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)CC4CCN(CC4)C(=O)OC(C)(C)C" +ED4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)OC(=O)N1CCC(CC1)C[N@@](CCN(Cc2cncn2C)c3ccc(cc3)C#N)S(=O)(=O)c4cn(cn4)C" +ED4 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)OC(=O)N1CCC(CC1)CN(CCN(Cc2cncn2C)c3ccc(cc3)C#N)S(=O)(=O)c4cn(cn4)C" +ED4 InChI InChI 1.03 "InChI=1S/C29H40N8O4S/c1-29(2,3)41-28(38)35-12-10-24(11-13-35)18-37(42(39,40)27-20-33(4)22-32-27)15-14-36(19-26-17-31-21-34(26)5)25-8-6-23(16-30)7-9-25/h6-9,17,20-22,24H,10-15,18-19H2,1-5H3" +ED4 InChIKey InChI 1.03 NYTPJJDEMIZHPE-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ED4 acedrg 243 "dictionary generator" -ED4 acedrg_database 11 "data source" -ED4 rdkit 2017.03.2 "Chemoinformatics tool" -ED4 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ED4 acedrg 326 "dictionary generator" +ED4 acedrg_database 12 "data source" +ED4 rdkit 2023.03.3 "Chemoinformatics tool" +ED4 servalcat 0.4.120 'optimization tool' diff --git a/e/ED5.cif b/e/ED5.cif index c7ea84894..9a38415b9 100644 --- a/e/ED5.cif +++ b/e/ED5.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,202 +7,294 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ED5 ED5 "tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)[(2-methylphenyl)sulfonyl]amino}methyl)piperidine-1-carboxylate" NON-POLYMER 85 43 . -# +ED5 ED5 "tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)[(2-methylphenyl)sulfonyl]amino}methyl)piperidine-1-carboxylate" NON-POLYMER 85 43 . + data_comp_ED5 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ED5 OAG O O 0 17.022 -77.919 8.477 -ED5 CBE C C 0 16.549 -77.783 7.368 -ED5 OBD O O2 0 15.290 -78.143 7.022 -ED5 CBP C CT 0 14.138 -78.135 7.957 -ED5 CAC C CH3 0 14.277 -79.303 8.910 -ED5 CAD C CH3 0 14.044 -76.816 8.696 -ED5 CAE C CH3 0 12.940 -78.324 7.055 -ED5 NBL N NT 0 17.240 -77.258 6.317 -ED5 CAX C CH2 0 18.489 -76.518 6.507 -ED5 CAV C CH2 0 18.261 -75.038 6.261 -ED5 CAW C CH2 0 16.735 -77.122 4.948 -ED5 CAU C CH2 0 16.433 -75.665 4.648 -ED5 CBK C CH1 0 17.636 -74.751 4.894 -ED5 CBB C CH2 0 17.249 -73.280 4.781 -ED5 NBN N NT 0 16.712 -72.895 3.457 -ED5 SBQ S S3 0 15.284 -72.104 3.411 -ED5 OAI O O 0 14.969 -71.852 2.038 -ED5 OAH O O 0 15.414 -70.986 4.295 -ED5 CBJ C CR6 0 14.053 -73.207 4.071 -ED5 CAN C CR16 0 13.571 -72.962 5.357 -ED5 CAL C CR16 0 12.618 -73.791 5.916 -ED5 CAK C CR16 0 12.139 -74.869 5.206 -ED5 CAM C CR16 0 12.613 -75.119 3.938 -ED5 CBF C CR6 0 13.577 -74.307 3.335 -ED5 CAA C CH3 0 14.031 -74.669 1.941 -ED5 CAZ C CH2 0 17.764 -72.526 2.483 -ED5 CAY C CH2 0 18.274 -71.099 2.625 -ED5 NBM N N 0 19.355 -70.761 1.687 -ED5 CBH C CR6 0 20.616 -71.344 1.783 -ED5 CAQ C CR16 0 21.196 -72.019 0.690 -ED5 CAO C CR16 0 22.447 -72.594 0.788 -ED5 CAR C CR16 0 21.356 -71.278 2.980 -ED5 CAP C CR16 0 22.606 -71.855 3.080 -ED5 CBG C CR6 0 23.161 -72.517 1.984 -ED5 CAJ C CSP 0 24.466 -73.118 2.087 -ED5 NAF N NSP 0 25.498 -73.594 2.283 -ED5 CBA C CH2 0 19.075 -69.761 0.665 -ED5 CBI C CR5 0 18.024 -70.191 -0.314 -ED5 CAS C CR15 0 18.047 -71.179 -1.251 -ED5 NBC N NRD5 0 16.852 -71.230 -1.943 -ED5 CAT C CR15 0 16.108 -70.276 -1.426 -ED5 NBO N NT 0 16.747 -69.598 -0.431 -ED5 CAB C CH3 0 16.205 -68.486 0.347 -ED5 HAC H H 0 14.900 -79.077 9.620 -ED5 HACA H H 0 14.609 -80.078 8.425 -ED5 HACB H H 0 13.410 -79.512 9.296 -ED5 HAD H H 0 13.167 -76.739 9.109 -ED5 HADA H H 0 14.170 -76.085 8.068 -ED5 HADB H H 0 14.729 -76.773 9.383 -ED5 HAE H H 0 12.134 -78.391 7.595 -ED5 HAEA H H 0 13.050 -79.138 6.536 -ED5 HAEB H H 0 12.864 -77.564 6.453 -ED5 HAX H H 0 18.836 -76.651 7.416 -ED5 HAXA H H 0 19.163 -76.854 5.875 -ED5 HAV H H 0 19.116 -74.570 6.326 -ED5 HAVA H H 0 17.675 -74.687 6.960 -ED5 HAW H H 0 15.926 -77.662 4.820 -ED5 HAWA H H 0 17.417 -77.448 4.320 -ED5 HAU H H 0 15.687 -75.372 5.207 -ED5 HAUA H H 0 16.157 -75.587 3.715 -ED5 HBK H H 0 18.312 -74.948 4.204 -ED5 HBB H H 0 18.050 -72.730 4.976 -ED5 HBBA H H 0 16.574 -73.082 5.477 -ED5 HAN H H 0 13.893 -72.229 5.847 -ED5 HAL H H 0 12.296 -73.617 6.782 -ED5 HAK H H 0 11.487 -75.436 5.588 -ED5 HAM H H 0 12.278 -75.860 3.461 -ED5 HAA H H 0 13.753 -75.575 1.726 -ED5 HAAA H H 0 14.998 -74.614 1.885 -ED5 HAAB H H 0 13.636 -74.055 1.301 -ED5 HAZ H H 0 17.412 -72.648 1.574 -ED5 HAZA H H 0 18.519 -73.144 2.590 -ED5 HAY H H 0 18.600 -70.965 3.541 -ED5 HAYA H H 0 17.529 -70.473 2.487 -ED5 HAQ H H 0 20.722 -72.074 -0.120 -ED5 HAO H H 0 22.814 -73.038 0.045 -ED5 HAR H H 0 20.988 -70.834 3.723 -ED5 HAP H H 0 23.081 -71.798 3.891 -ED5 HBA H H 0 19.889 -69.560 0.177 -ED5 HBAA H H 0 18.789 -68.943 1.100 -ED5 HAS H H 0 18.774 -71.755 -1.414 -ED5 HAT H H 0 15.232 -70.076 -1.705 -ED5 HAB H H 0 15.374 -68.189 -0.053 -ED5 HABA H H 0 16.841 -67.755 0.351 -ED5 HABB H H 0 16.041 -68.778 1.256 +ED5 OAG OAG O O 0 17.477 -78.094 8.229 +ED5 CBE CBE C C 0 16.884 -77.906 7.184 +ED5 OBD OBD O O 0 15.559 -78.123 6.990 +ED5 CBP CBP C CT 0 14.556 -78.526 8.013 +ED5 CAC CAC C CH3 0 14.890 -79.851 8.694 +ED5 CAD CAD C CH3 0 14.381 -77.388 9.016 +ED5 CAE CAE C CH3 0 13.329 -78.662 7.120 +ED5 NBL NBL N NH0 0 17.465 -77.347 6.082 +ED5 CAX CAX C CH2 0 18.745 -76.627 6.152 +ED5 CAV CAV C CH2 0 18.526 -75.141 5.899 +ED5 CAW CAW C CH2 0 16.859 -77.275 4.745 +ED5 CAU CAU C CH2 0 16.494 -75.834 4.420 +ED5 CBK CBK C CH1 0 17.636 -74.850 4.686 +ED5 CBB CBB C CH2 0 17.128 -73.377 4.767 +ED5 NBN NBN N N30 0 16.444 -72.850 3.533 +ED5 SBQ SBQ S S3 0 14.951 -72.116 3.758 +ED5 OAI OAI O O 0 14.435 -71.763 2.476 +ED5 OAH OAH O O 0 15.166 -71.073 4.708 +ED5 CBJ CBJ C CR6 0 13.843 -73.314 4.478 +ED5 CAN CAN C CR16 0 13.508 -73.161 5.825 +ED5 CAL CAL C CR16 0 12.657 -74.051 6.442 +ED5 CAK CAK C CR16 0 12.132 -75.097 5.737 +ED5 CAM CAM C CR16 0 12.451 -75.262 4.413 +ED5 CBF CBF C CR6 0 13.306 -74.394 3.730 +ED5 CAA CAA C CH3 0 13.597 -74.679 2.245 +ED5 CAZ CAZ C CH2 0 17.310 -72.349 2.434 +ED5 CAY CAY C CH2 0 17.850 -70.931 2.611 +ED5 NBM NBM N NH0 0 19.012 -70.598 1.707 +ED5 CBH CBH C CR6 0 20.313 -71.232 1.799 +ED5 CAQ CAQ C CR16 0 21.181 -71.342 0.683 +ED5 CAO CAO C CR16 0 22.422 -71.930 0.781 +ED5 CAR CAR C CR16 0 20.833 -71.701 3.033 +ED5 CAP CAP C CR16 0 22.077 -72.283 3.126 +ED5 CBG CBG C CR6 0 22.884 -72.401 2.003 +ED5 CAJ CAJ C CSP 0 24.187 -73.006 2.104 +ED5 NAF NAF N NSP 0 25.221 -73.487 2.184 +ED5 CBA CBA C CH2 0 18.727 -69.454 0.767 +ED5 CBI CBI C CR5 0 17.783 -69.824 -0.346 +ED5 CAS CAS C CR15 0 17.662 -71.030 -1.007 +ED5 NBC NBC N N20 0 16.669 -70.952 -1.958 +ED5 CAT CAT C CR15 0 16.205 -69.726 -1.864 +ED5 NBO NBO N NH0 0 16.836 -69.003 -0.910 +ED5 CAB CAB C CH3 0 16.542 -67.614 -0.578 +ED5 HAC HAC H H 0 15.038 -80.539 8.022 +ED5 HACA HACA H H 0 14.153 -80.121 9.272 +ED5 HACB HACB H H 0 15.694 -79.753 9.231 +ED5 HAD HAD H H 0 13.661 -77.600 9.638 +ED5 HADA HADA H H 0 14.169 -76.562 8.545 +ED5 HADB HADB H H 0 15.207 -77.262 9.515 +ED5 HAE HAE H H 0 12.554 -78.913 7.655 +ED5 HAEA HAEA H H 0 13.488 -79.345 6.445 +ED5 HAEB HAEB H H 0 13.150 -77.815 6.674 +ED5 HAX HAX H H 0 19.368 -76.988 5.479 +ED5 HAXA HAXA H H 0 19.157 -76.748 7.037 +ED5 HAV HAV H H 0 19.397 -74.715 5.766 +ED5 HAVA HAVA H H 0 18.127 -74.749 6.703 +ED5 HAW HAW H H 0 16.053 -77.837 4.701 +ED5 HAWA HAWA H H 0 17.495 -77.614 4.072 +ED5 HAU HAU H H 0 15.712 -75.583 4.954 +ED5 HAUA HAUA H H 0 16.238 -75.780 3.477 +ED5 HBK HBK H H 0 18.227 -74.909 3.902 +ED5 HBB HBB H H 0 17.898 -72.789 4.974 +ED5 HBBA HBBA H H 0 16.500 -73.307 5.529 +ED5 HAN HAN H H 0 13.862 -72.448 6.316 +ED5 HAL HAL H H 0 12.439 -73.937 7.350 +ED5 HAK HAK H H 0 11.549 -75.707 6.161 +ED5 HAM HAM H H 0 12.080 -75.991 3.941 +ED5 HAA HAA H H 0 13.389 -75.606 2.034 +ED5 HAAA HAAA H H 0 14.536 -74.518 2.058 +ED5 HAAB HAAB H H 0 13.054 -74.095 1.689 +ED5 HAZ HAZ H H 0 16.797 -72.381 1.599 +ED5 HAZA HAZA H H 0 18.071 -72.960 2.328 +ED5 HAY HAY H H 0 18.132 -70.810 3.539 +ED5 HAYA HAYA H H 0 17.118 -70.302 2.448 +ED5 HAQ HAQ H H 0 20.886 -71.045 -0.160 +ED5 HAO HAO H H 0 22.961 -72.006 0.009 +ED5 HAR HAR H H 0 20.306 -71.635 3.810 +ED5 HAP HAP H H 0 22.380 -72.598 3.963 +ED5 HBA HBA H H 0 19.558 -69.141 0.379 +ED5 HBAA HBAA H H 0 18.356 -68.717 1.277 +ED5 HAS HAS H H 0 18.175 -71.786 -0.838 +ED5 HAT HAT H H 0 15.503 -69.375 -2.405 +ED5 HAB HAB H H 0 15.903 -67.253 -1.217 +ED5 HABA HABA H H 0 17.359 -67.090 -0.618 +ED5 HABB HABB H H 0 16.168 -67.566 0.318 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ED5 OAG O(CN[6]O) +ED5 CBE C(N[6]C[6]2)(OC)(O) +ED5 OBD O(CN[6]O)(CC3) +ED5 CBP C(CH3)3(OC) +ED5 CAC C(CCCO)(H)3 +ED5 CAD C(CCCO)(H)3 +ED5 CAE C(CCCO)(H)3 +ED5 NBL N[6](C[6]C[6]HH)2(COO){1|C<4>,4|H<1>} +ED5 CAX C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{2|C<4>,3|H<1>} +ED5 CAV C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +ED5 CAW C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{2|C<4>,3|H<1>} +ED5 CAU C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +ED5 CBK C[6](C[6]C[6]HH)2(CHHN)(H){1|N<3>,4|H<1>} +ED5 CBB C(C[6]C[6]2H)(NCS)(H)2 +ED5 NBN N(SC[6a]OO)(CC[6]HH)(CCHH) +ED5 SBQ S(C[6a]C[6a]2)(NCC)(O)2 +ED5 OAI O(SC[6a]NO) +ED5 OAH O(SC[6a]NO) +ED5 CBJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>} +ED5 CAN C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +ED5 CAL C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|S<4>} +ED5 CAK C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +ED5 CAM C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +ED5 CBF C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|H<1>} +ED5 CAA C(C[6a]C[6a]2)(H)3 +ED5 CAZ C(CHHN)(NCS)(H)2 +ED5 CAY C(NC[6a]C)(CHHN)(H)2 +ED5 NBM N(C[6a]C[6a]2)(CC[5a]HH)(CCHH) +ED5 CBH C[6a](C[6a]C[6a]H)2(NCC){1|C<3>,2|H<1>} +ED5 CAQ C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +ED5 CAO C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +ED5 CAR C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +ED5 CAP C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +ED5 CBG C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +ED5 CAJ C(C[6a]C[6a]2)(N) +ED5 NAF N(CC[6a]) +ED5 CBA C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2 +ED5 CBI C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CHHN){1|H<1>} +ED5 CAS C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +ED5 NBC N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|C<4>} +ED5 CAT C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +ED5 NBO N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){1|H<1>} +ED5 CAB C(N[5a]C[5a]2)(H)3 +ED5 HAC H(CCHH) +ED5 HACA H(CCHH) +ED5 HACB H(CCHH) +ED5 HAD H(CCHH) +ED5 HADA H(CCHH) +ED5 HADB H(CCHH) +ED5 HAE H(CCHH) +ED5 HAEA H(CCHH) +ED5 HAEB H(CCHH) +ED5 HAX H(C[6]C[6]N[6]H) +ED5 HAXA H(C[6]C[6]N[6]H) +ED5 HAV H(C[6]C[6]2H) +ED5 HAVA H(C[6]C[6]2H) +ED5 HAW H(C[6]C[6]N[6]H) +ED5 HAWA H(C[6]C[6]N[6]H) +ED5 HAU H(C[6]C[6]2H) +ED5 HAUA H(C[6]C[6]2H) +ED5 HBK H(C[6]C[6]2C) +ED5 HBB H(CC[6]HN) +ED5 HBBA H(CC[6]HN) +ED5 HAN H(C[6a]C[6a]2) +ED5 HAL H(C[6a]C[6a]2) +ED5 HAK H(C[6a]C[6a]2) +ED5 HAM H(C[6a]C[6a]2) +ED5 HAA H(CC[6a]HH) +ED5 HAAA H(CC[6a]HH) +ED5 HAAB H(CC[6a]HH) +ED5 HAZ H(CCHN) +ED5 HAZA H(CCHN) +ED5 HAY H(CCHN) +ED5 HAYA H(CCHN) +ED5 HAQ H(C[6a]C[6a]2) +ED5 HAO H(C[6a]C[6a]2) +ED5 HAR H(C[6a]C[6a]2) +ED5 HAP H(C[6a]C[6a]2) +ED5 HBA H(CC[5a]HN) +ED5 HBAA H(CC[5a]HN) +ED5 HAS H(C[5a]C[5a]N[5a]) +ED5 HAT H(C[5a]N[5a]2) +ED5 HAB H(CN[5a]HH) +ED5 HABA H(CN[5a]HH) +ED5 HABB H(CN[5a]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ED5 OAG CBE DOUBLE n 1.211 0.0100 1.211 0.0100 -ED5 CBE NBL SINGLE n 1.352 0.0100 1.352 0.0100 -ED5 CBE OBD SINGLE n 1.338 0.0159 1.338 0.0159 -ED5 OBD CBP SINGLE n 1.479 0.0100 1.479 0.0100 -ED5 CBP CAE SINGLE n 1.512 0.0110 1.512 0.0110 -ED5 CBP CAC SINGLE n 1.512 0.0110 1.512 0.0110 -ED5 CBP CAD SINGLE n 1.512 0.0110 1.512 0.0110 -ED5 NBL CAW SINGLE n 1.460 0.0100 1.460 0.0100 -ED5 NBL CAX SINGLE n 1.460 0.0100 1.460 0.0100 -ED5 CAX CAV SINGLE n 1.516 0.0100 1.516 0.0100 -ED5 CAV CBK SINGLE n 1.527 0.0100 1.527 0.0100 -ED5 CAW CAU SINGLE n 1.516 0.0100 1.516 0.0100 -ED5 CAU CBK SINGLE n 1.527 0.0100 1.527 0.0100 -ED5 CBK CBB SINGLE n 1.524 0.0100 1.524 0.0100 -ED5 CBB NBN SINGLE n 1.475 0.0100 1.475 0.0100 -ED5 NBN CAZ SINGLE n 1.475 0.0100 1.475 0.0100 -ED5 NBN SBQ SINGLE n 1.627 0.0121 1.627 0.0121 -ED5 SBQ OAI DOUBLE n 1.431 0.0100 1.431 0.0100 -ED5 SBQ CBJ SINGLE n 1.773 0.0103 1.773 0.0103 -ED5 SBQ OAH DOUBLE n 1.431 0.0100 1.431 0.0100 -ED5 CBJ CBF SINGLE y 1.396 0.0100 1.396 0.0100 -ED5 CBJ CAN DOUBLE y 1.388 0.0100 1.388 0.0100 -ED5 CAN CAL SINGLE y 1.379 0.0100 1.379 0.0100 -ED5 CAL CAK DOUBLE y 1.376 0.0124 1.376 0.0124 -ED5 CAK CAM SINGLE y 1.375 0.0100 1.375 0.0100 -ED5 CAM CBF DOUBLE y 1.391 0.0100 1.391 0.0100 -ED5 CBF CAA SINGLE n 1.497 0.0200 1.497 0.0200 -ED5 CAZ CAY SINGLE n 1.517 0.0145 1.517 0.0145 -ED5 CAY NBM SINGLE n 1.464 0.0145 1.464 0.0145 -ED5 NBM CBA SINGLE n 1.453 0.0101 1.453 0.0101 -ED5 NBM CBH SINGLE n 1.387 0.0137 1.387 0.0137 -ED5 CBH CAQ DOUBLE y 1.405 0.0100 1.405 0.0100 -ED5 CBH CAR SINGLE y 1.405 0.0100 1.405 0.0100 -ED5 CAQ CAO SINGLE y 1.377 0.0100 1.377 0.0100 -ED5 CAO CBG DOUBLE y 1.392 0.0100 1.392 0.0100 -ED5 CAR CAP DOUBLE y 1.377 0.0100 1.377 0.0100 -ED5 CAP CBG SINGLE y 1.392 0.0100 1.392 0.0100 -ED5 CBG CAJ SINGLE n 1.441 0.0112 1.441 0.0112 -ED5 CAJ NAF TRIPLE n 1.149 0.0200 1.149 0.0200 -ED5 CBA CBI SINGLE n 1.496 0.0115 1.496 0.0115 -ED5 CBI NBO SINGLE y 1.416 0.0200 1.416 0.0200 -ED5 CBI CAS DOUBLE y 1.361 0.0117 1.361 0.0117 -ED5 CAS NBC SINGLE y 1.379 0.0100 1.379 0.0100 -ED5 NBC CAT DOUBLE y 1.314 0.0110 1.314 0.0110 -ED5 CAT NBO SINGLE y 1.368 0.0147 1.368 0.0147 -ED5 NBO CAB SINGLE n 1.461 0.0100 1.461 0.0100 -ED5 CAC HAC SINGLE n 1.089 0.0100 0.972 0.0148 -ED5 CAC HACA SINGLE n 1.089 0.0100 0.972 0.0148 -ED5 CAC HACB SINGLE n 1.089 0.0100 0.972 0.0148 -ED5 CAD HAD SINGLE n 1.089 0.0100 0.972 0.0148 -ED5 CAD HADA SINGLE n 1.089 0.0100 0.972 0.0148 -ED5 CAD HADB SINGLE n 1.089 0.0100 0.972 0.0148 -ED5 CAE HAE SINGLE n 1.089 0.0100 0.972 0.0148 -ED5 CAE HAEA SINGLE n 1.089 0.0100 0.972 0.0148 -ED5 CAE HAEB SINGLE n 1.089 0.0100 0.972 0.0148 -ED5 CAX HAX SINGLE n 1.089 0.0100 0.983 0.0147 -ED5 CAX HAXA SINGLE n 1.089 0.0100 0.983 0.0147 -ED5 CAV HAV SINGLE n 1.089 0.0100 0.977 0.0102 -ED5 CAV HAVA SINGLE n 1.089 0.0100 0.977 0.0102 -ED5 CAW HAW SINGLE n 1.089 0.0100 0.983 0.0147 -ED5 CAW HAWA SINGLE n 1.089 0.0100 0.983 0.0147 -ED5 CAU HAU SINGLE n 1.089 0.0100 0.977 0.0102 -ED5 CAU HAUA SINGLE n 1.089 0.0100 0.977 0.0102 -ED5 CBK HBK SINGLE n 1.089 0.0100 0.986 0.0200 -ED5 CBB HBB SINGLE n 1.089 0.0100 0.990 0.0100 -ED5 CBB HBBA SINGLE n 1.089 0.0100 0.990 0.0100 -ED5 CAN HAN SINGLE n 1.082 0.0130 0.940 0.0163 -ED5 CAL HAL SINGLE n 1.082 0.0130 0.940 0.0176 -ED5 CAK HAK SINGLE n 1.082 0.0130 0.944 0.0175 -ED5 CAM HAM SINGLE n 1.082 0.0130 0.943 0.0173 -ED5 CAA HAA SINGLE n 1.089 0.0100 0.971 0.0135 -ED5 CAA HAAA SINGLE n 1.089 0.0100 0.971 0.0135 -ED5 CAA HAAB SINGLE n 1.089 0.0100 0.971 0.0135 -ED5 CAZ HAZ SINGLE n 1.089 0.0100 0.982 0.0162 -ED5 CAZ HAZA SINGLE n 1.089 0.0100 0.982 0.0162 -ED5 CAY HAY SINGLE n 1.089 0.0100 0.982 0.0119 -ED5 CAY HAYA SINGLE n 1.089 0.0100 0.982 0.0119 -ED5 CAQ HAQ SINGLE n 1.082 0.0130 0.941 0.0138 -ED5 CAO HAO SINGLE n 1.082 0.0130 0.941 0.0168 -ED5 CAR HAR SINGLE n 1.082 0.0130 0.941 0.0138 -ED5 CAP HAP SINGLE n 1.082 0.0130 0.941 0.0168 -ED5 CBA HBA SINGLE n 1.089 0.0100 0.970 0.0100 -ED5 CBA HBAA SINGLE n 1.089 0.0100 0.970 0.0100 -ED5 CAS HAS SINGLE n 1.082 0.0130 0.942 0.0176 -ED5 CAT HAT SINGLE n 1.082 0.0130 0.941 0.0173 -ED5 CAB HAB SINGLE n 1.089 0.0100 0.969 0.0162 -ED5 CAB HABA SINGLE n 1.089 0.0100 0.969 0.0162 -ED5 CAB HABB SINGLE n 1.089 0.0100 0.969 0.0162 +ED5 OAG CBE DOUBLE n 1.212 0.0100 1.212 0.0100 +ED5 CBE NBL SINGLE n 1.351 0.0100 1.351 0.0100 +ED5 CBE OBD SINGLE n 1.345 0.0100 1.345 0.0100 +ED5 OBD CBP SINGLE n 1.479 0.0100 1.479 0.0100 +ED5 CBP CAE SINGLE n 1.512 0.0126 1.512 0.0126 +ED5 CBP CAC SINGLE n 1.512 0.0126 1.512 0.0126 +ED5 CBP CAD SINGLE n 1.512 0.0126 1.512 0.0126 +ED5 NBL CAW SINGLE n 1.459 0.0100 1.459 0.0100 +ED5 NBL CAX SINGLE n 1.459 0.0100 1.459 0.0100 +ED5 CAX CAV SINGLE n 1.518 0.0100 1.518 0.0100 +ED5 CAV CBK SINGLE n 1.520 0.0100 1.520 0.0100 +ED5 CAW CAU SINGLE n 1.518 0.0100 1.518 0.0100 +ED5 CAU CBK SINGLE n 1.520 0.0100 1.520 0.0100 +ED5 CBK CBB SINGLE n 1.521 0.0200 1.521 0.0200 +ED5 CBB NBN SINGLE n 1.479 0.0145 1.479 0.0145 +ED5 NBN CAZ SINGLE n 1.475 0.0100 1.475 0.0100 +ED5 NBN SBQ SINGLE n 1.643 0.0200 1.643 0.0200 +ED5 SBQ OAI DOUBLE n 1.426 0.0100 1.426 0.0100 +ED5 SBQ CBJ SINGLE n 1.768 0.0128 1.768 0.0128 +ED5 SBQ OAH DOUBLE n 1.426 0.0100 1.426 0.0100 +ED5 CBJ CBF SINGLE y 1.410 0.0102 1.410 0.0102 +ED5 CBJ CAN DOUBLE y 1.393 0.0100 1.393 0.0100 +ED5 CAN CAL SINGLE y 1.379 0.0100 1.379 0.0100 +ED5 CAL CAK DOUBLE y 1.376 0.0151 1.376 0.0151 +ED5 CAK CAM SINGLE y 1.374 0.0100 1.374 0.0100 +ED5 CAM CBF DOUBLE y 1.392 0.0109 1.392 0.0109 +ED5 CBF CAA SINGLE n 1.525 0.0200 1.525 0.0200 +ED5 CAZ CAY SINGLE n 1.521 0.0114 1.521 0.0114 +ED5 CAY NBM SINGLE n 1.466 0.0189 1.466 0.0189 +ED5 NBM CBA SINGLE n 1.463 0.0200 1.463 0.0200 +ED5 NBM CBH SINGLE n 1.377 0.0200 1.377 0.0200 +ED5 CBH CAQ DOUBLE y 1.405 0.0126 1.405 0.0126 +ED5 CBH CAR SINGLE y 1.405 0.0126 1.405 0.0126 +ED5 CAQ CAO SINGLE y 1.377 0.0100 1.377 0.0100 +ED5 CAO CBG DOUBLE y 1.392 0.0100 1.392 0.0100 +ED5 CAR CAP DOUBLE y 1.377 0.0100 1.377 0.0100 +ED5 CAP CBG SINGLE y 1.392 0.0100 1.392 0.0100 +ED5 CBG CAJ SINGLE n 1.440 0.0107 1.440 0.0107 +ED5 CAJ NAF TRIPLE n 1.143 0.0104 1.143 0.0104 +ED5 CBA CBI SINGLE n 1.500 0.0113 1.500 0.0113 +ED5 CBI NBO SINGLE y 1.370 0.0111 1.370 0.0111 +ED5 CBI CAS DOUBLE y 1.380 0.0200 1.380 0.0200 +ED5 CAS NBC SINGLE y 1.377 0.0100 1.377 0.0100 +ED5 NBC CAT DOUBLE y 1.314 0.0100 1.314 0.0100 +ED5 CAT NBO SINGLE y 1.353 0.0100 1.353 0.0100 +ED5 NBO CAB SINGLE n 1.456 0.0100 1.456 0.0100 +ED5 CAC HAC SINGLE n 1.092 0.0100 0.972 0.0176 +ED5 CAC HACA SINGLE n 1.092 0.0100 0.972 0.0176 +ED5 CAC HACB SINGLE n 1.092 0.0100 0.972 0.0176 +ED5 CAD HAD SINGLE n 1.092 0.0100 0.972 0.0176 +ED5 CAD HADA SINGLE n 1.092 0.0100 0.972 0.0176 +ED5 CAD HADB SINGLE n 1.092 0.0100 0.972 0.0176 +ED5 CAE HAE SINGLE n 1.092 0.0100 0.972 0.0176 +ED5 CAE HAEA SINGLE n 1.092 0.0100 0.972 0.0176 +ED5 CAE HAEB SINGLE n 1.092 0.0100 0.972 0.0176 +ED5 CAX HAX SINGLE n 1.092 0.0100 0.984 0.0154 +ED5 CAX HAXA SINGLE n 1.092 0.0100 0.984 0.0154 +ED5 CAV HAV SINGLE n 1.092 0.0100 0.979 0.0100 +ED5 CAV HAVA SINGLE n 1.092 0.0100 0.979 0.0100 +ED5 CAW HAW SINGLE n 1.092 0.0100 0.984 0.0154 +ED5 CAW HAWA SINGLE n 1.092 0.0100 0.984 0.0154 +ED5 CAU HAU SINGLE n 1.092 0.0100 0.979 0.0100 +ED5 CAU HAUA SINGLE n 1.092 0.0100 0.979 0.0100 +ED5 CBK HBK SINGLE n 1.092 0.0100 0.984 0.0171 +ED5 CBB HBB SINGLE n 1.092 0.0100 0.990 0.0100 +ED5 CBB HBBA SINGLE n 1.092 0.0100 0.990 0.0100 +ED5 CAN HAN SINGLE n 1.085 0.0150 0.937 0.0168 +ED5 CAL HAL SINGLE n 1.085 0.0150 0.940 0.0185 +ED5 CAK HAK SINGLE n 1.085 0.0150 0.944 0.0180 +ED5 CAM HAM SINGLE n 1.085 0.0150 0.944 0.0143 +ED5 CAA HAA SINGLE n 1.092 0.0100 0.972 0.0144 +ED5 CAA HAAA SINGLE n 1.092 0.0100 0.972 0.0144 +ED5 CAA HAAB SINGLE n 1.092 0.0100 0.972 0.0144 +ED5 CAZ HAZ SINGLE n 1.092 0.0100 0.981 0.0155 +ED5 CAZ HAZA SINGLE n 1.092 0.0100 0.981 0.0155 +ED5 CAY HAY SINGLE n 1.092 0.0100 0.978 0.0140 +ED5 CAY HAYA SINGLE n 1.092 0.0100 0.978 0.0140 +ED5 CAQ HAQ SINGLE n 1.085 0.0150 0.942 0.0140 +ED5 CAO HAO SINGLE n 1.085 0.0150 0.944 0.0152 +ED5 CAR HAR SINGLE n 1.085 0.0150 0.942 0.0140 +ED5 CAP HAP SINGLE n 1.085 0.0150 0.944 0.0152 +ED5 CBA HBA SINGLE n 1.092 0.0100 0.970 0.0100 +ED5 CBA HBAA SINGLE n 1.092 0.0100 0.970 0.0100 +ED5 CAS HAS SINGLE n 1.085 0.0150 0.929 0.0143 +ED5 CAT HAT SINGLE n 1.085 0.0150 0.953 0.0200 +ED5 CAB HAB SINGLE n 1.092 0.0100 0.972 0.0165 +ED5 CAB HABA SINGLE n 1.092 0.0100 0.972 0.0165 +ED5 CAB HABB SINGLE n 1.092 0.0100 0.972 0.0165 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -211,165 +302,166 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ED5 OAG CBE NBL 123.800 1.50 -ED5 OAG CBE OBD 125.175 1.50 -ED5 NBL CBE OBD 111.025 1.50 -ED5 CBE OBD CBP 121.000 1.50 -ED5 OBD CBP CAE 107.257 3.00 -ED5 OBD CBP CAC 107.257 3.00 -ED5 OBD CBP CAD 107.257 3.00 -ED5 CAE CBP CAC 111.547 1.50 -ED5 CAE CBP CAD 111.547 1.50 -ED5 CAC CBP CAD 111.547 1.50 -ED5 CBP CAC HAC 109.487 1.50 -ED5 CBP CAC HACA 109.487 1.50 -ED5 CBP CAC HACB 109.487 1.50 -ED5 HAC CAC HACA 109.441 1.50 -ED5 HAC CAC HACB 109.441 1.50 -ED5 HACA CAC HACB 109.441 1.50 -ED5 CBP CAD HAD 109.487 1.50 -ED5 CBP CAD HADA 109.487 1.50 -ED5 CBP CAD HADB 109.487 1.50 -ED5 HAD CAD HADA 109.441 1.50 -ED5 HAD CAD HADB 109.441 1.50 -ED5 HADA CAD HADB 109.441 1.50 -ED5 CBP CAE HAE 109.487 1.50 -ED5 CBP CAE HAEA 109.487 1.50 -ED5 CBP CAE HAEB 109.487 1.50 -ED5 HAE CAE HAEA 109.441 1.50 -ED5 HAE CAE HAEB 109.441 1.50 -ED5 HAEA CAE HAEB 109.441 1.50 -ED5 CBE NBL CAW 120.256 2.85 -ED5 CBE NBL CAX 120.256 2.85 -ED5 CAW NBL CAX 114.679 1.50 -ED5 NBL CAX CAV 110.374 1.50 -ED5 NBL CAX HAX 109.444 1.50 -ED5 NBL CAX HAXA 109.444 1.50 -ED5 CAV CAX HAX 109.668 1.50 -ED5 CAV CAX HAXA 109.668 1.50 -ED5 HAX CAX HAXA 108.159 1.50 -ED5 CAX CAV CBK 112.062 1.50 -ED5 CAX CAV HAV 109.101 1.50 -ED5 CAX CAV HAVA 109.101 1.50 -ED5 CBK CAV HAV 109.229 1.50 -ED5 CBK CAV HAVA 109.229 1.50 -ED5 HAV CAV HAVA 107.890 1.50 -ED5 NBL CAW CAU 110.374 1.50 -ED5 NBL CAW HAW 109.444 1.50 -ED5 NBL CAW HAWA 109.444 1.50 -ED5 CAU CAW HAW 109.668 1.50 -ED5 CAU CAW HAWA 109.668 1.50 -ED5 HAW CAW HAWA 108.159 1.50 -ED5 CAW CAU CBK 112.062 1.50 -ED5 CAW CAU HAU 109.101 1.50 -ED5 CAW CAU HAUA 109.101 1.50 -ED5 CBK CAU HAU 109.229 1.50 -ED5 CBK CAU HAUA 109.229 1.50 -ED5 HAU CAU HAUA 107.890 1.50 -ED5 CAV CBK CAU 109.460 1.50 -ED5 CAV CBK CBB 111.055 1.50 -ED5 CAV CBK HBK 107.583 1.50 -ED5 CAU CBK CBB 111.055 1.50 -ED5 CAU CBK HBK 107.583 1.50 -ED5 CBB CBK HBK 108.010 1.50 -ED5 CBK CBB NBN 113.555 1.50 -ED5 CBK CBB HBB 109.001 1.50 -ED5 CBK CBB HBBA 109.001 1.50 -ED5 NBN CBB HBB 108.989 1.50 -ED5 NBN CBB HBBA 108.989 1.50 -ED5 HBB CBB HBBA 108.244 1.51 -ED5 CBB NBN CAZ 112.583 2.58 -ED5 CBB NBN SBQ 117.766 1.72 -ED5 CAZ NBN SBQ 117.775 1.76 -ED5 NBN SBQ OAI 107.039 1.50 -ED5 NBN SBQ CBJ 107.198 1.63 -ED5 NBN SBQ OAH 107.039 1.50 -ED5 OAI SBQ CBJ 108.022 1.50 -ED5 OAI SBQ OAH 119.635 1.50 -ED5 CBJ SBQ OAH 108.022 1.50 -ED5 SBQ CBJ CBF 120.274 1.96 -ED5 SBQ CBJ CAN 119.078 1.50 -ED5 CBF CBJ CAN 120.648 1.50 -ED5 CBJ CAN CAL 119.943 1.50 -ED5 CBJ CAN HAN 119.843 1.50 -ED5 CAL CAN HAN 120.212 1.50 -ED5 CAN CAL CAK 120.280 1.50 -ED5 CAN CAL HAL 119.759 1.50 -ED5 CAK CAL HAL 119.961 1.50 -ED5 CAL CAK CAM 120.144 1.50 -ED5 CAL CAK HAK 119.973 1.50 -ED5 CAM CAK HAK 119.883 1.50 -ED5 CAK CAM CBF 121.589 1.50 -ED5 CAK CAM HAM 119.526 1.50 -ED5 CBF CAM HAM 118.885 1.50 -ED5 CBJ CBF CAM 117.399 1.50 -ED5 CBJ CBF CAA 123.723 1.50 -ED5 CAM CBF CAA 118.878 1.50 -ED5 CBF CAA HAA 109.582 1.50 -ED5 CBF CAA HAAA 109.582 1.50 -ED5 CBF CAA HAAB 109.582 1.50 -ED5 HAA CAA HAAA 109.348 1.50 -ED5 HAA CAA HAAB 109.348 1.50 -ED5 HAAA CAA HAAB 109.348 1.50 -ED5 NBN CAZ CAY 112.826 2.32 -ED5 NBN CAZ HAZ 109.008 1.50 -ED5 NBN CAZ HAZA 109.008 1.50 -ED5 CAY CAZ HAZ 109.201 1.50 -ED5 CAY CAZ HAZA 109.201 1.50 -ED5 HAZ CAZ HAZA 107.973 1.50 -ED5 CAZ CAY NBM 113.499 1.96 -ED5 CAZ CAY HAY 109.260 1.50 -ED5 CAZ CAY HAYA 109.260 1.50 -ED5 NBM CAY HAY 108.897 1.50 -ED5 NBM CAY HAYA 108.897 1.50 -ED5 HAY CAY HAYA 107.732 1.50 -ED5 CAY NBM CBA 117.450 1.50 -ED5 CAY NBM CBH 122.040 1.50 -ED5 CBA NBM CBH 120.510 1.50 -ED5 NBM CBH CAQ 121.140 1.50 -ED5 NBM CBH CAR 121.140 1.50 -ED5 CAQ CBH CAR 117.721 1.50 -ED5 CBH CAQ CAO 120.984 1.50 -ED5 CBH CAQ HAQ 119.272 1.50 -ED5 CAO CAQ HAQ 119.744 1.50 -ED5 CAQ CAO CBG 120.156 1.50 -ED5 CAQ CAO HAO 119.541 1.50 -ED5 CBG CAO HAO 120.303 1.50 -ED5 CBH CAR CAP 120.984 1.50 -ED5 CBH CAR HAR 119.272 1.50 -ED5 CAP CAR HAR 119.744 1.50 -ED5 CAR CAP CBG 120.156 1.50 -ED5 CAR CAP HAP 119.541 1.50 -ED5 CBG CAP HAP 120.303 1.50 -ED5 CAO CBG CAP 120.000 1.50 -ED5 CAO CBG CAJ 120.000 1.50 -ED5 CAP CBG CAJ 120.000 1.50 -ED5 CBG CAJ NAF 177.968 1.50 -ED5 NBM CBA CBI 112.347 2.26 -ED5 NBM CBA HBA 109.085 1.50 -ED5 NBM CBA HBAA 109.085 1.50 -ED5 CBI CBA HBA 108.975 1.50 -ED5 CBI CBA HBAA 108.975 1.50 -ED5 HBA CBA HBAA 107.774 1.50 -ED5 CBA CBI NBO 123.469 1.50 -ED5 CBA CBI CAS 129.001 2.99 -ED5 NBO CBI CAS 107.530 2.05 -ED5 CBI CAS NBC 110.592 1.50 -ED5 CBI CAS HAS 125.213 1.50 -ED5 NBC CAS HAS 124.195 2.11 -ED5 CAS NBC CAT 104.800 1.50 -ED5 NBC CAT NBO 113.063 1.50 -ED5 NBC CAT HAT 124.087 1.50 -ED5 NBO CAT HAT 122.850 1.68 -ED5 CBI NBO CAT 108.641 1.96 -ED5 CBI NBO CAB 123.852 2.56 -ED5 CAT NBO CAB 124.795 3.00 -ED5 NBO CAB HAB 109.303 1.50 -ED5 NBO CAB HABA 109.303 1.50 -ED5 NBO CAB HABB 109.303 1.50 -ED5 HAB CAB HABA 109.448 1.52 -ED5 HAB CAB HABB 109.448 1.52 -ED5 HABA CAB HABB 109.448 1.52 +ED5 OAG CBE NBL 123.902 1.50 +ED5 OAG CBE OBD 125.153 1.50 +ED5 NBL CBE OBD 110.945 1.50 +ED5 CBE OBD CBP 121.033 1.50 +ED5 OBD CBP CAE 107.261 3.00 +ED5 OBD CBP CAC 107.261 3.00 +ED5 OBD CBP CAD 107.261 3.00 +ED5 CAE CBP CAC 111.556 1.74 +ED5 CAE CBP CAD 111.556 1.74 +ED5 CAC CBP CAD 111.556 1.74 +ED5 CBP CAC HAC 109.498 1.50 +ED5 CBP CAC HACA 109.498 1.50 +ED5 CBP CAC HACB 109.498 1.50 +ED5 HAC CAC HACA 109.423 1.92 +ED5 HAC CAC HACB 109.423 1.92 +ED5 HACA CAC HACB 109.423 1.92 +ED5 CBP CAD HAD 109.498 1.50 +ED5 CBP CAD HADA 109.498 1.50 +ED5 CBP CAD HADB 109.498 1.50 +ED5 HAD CAD HADA 109.423 1.92 +ED5 HAD CAD HADB 109.423 1.92 +ED5 HADA CAD HADB 109.423 1.92 +ED5 CBP CAE HAE 109.498 1.50 +ED5 CBP CAE HAEA 109.498 1.50 +ED5 CBP CAE HAEB 109.498 1.50 +ED5 HAE CAE HAEA 109.423 1.92 +ED5 HAE CAE HAEB 109.423 1.92 +ED5 HAEA CAE HAEB 109.423 1.92 +ED5 CBE NBL CAW 122.463 3.00 +ED5 CBE NBL CAX 122.463 3.00 +ED5 CAW NBL CAX 115.075 1.50 +ED5 NBL CAX CAV 110.612 1.50 +ED5 NBL CAX HAX 109.510 1.50 +ED5 NBL CAX HAXA 109.510 1.50 +ED5 CAV CAX HAX 109.691 1.50 +ED5 CAV CAX HAXA 109.691 1.50 +ED5 HAX CAX HAXA 108.220 1.50 +ED5 CAX CAV CBK 111.885 1.50 +ED5 CAX CAV HAV 109.170 1.50 +ED5 CAX CAV HAVA 109.170 1.50 +ED5 CBK CAV HAV 109.579 1.50 +ED5 CBK CAV HAVA 109.579 1.50 +ED5 HAV CAV HAVA 107.941 1.50 +ED5 NBL CAW CAU 110.612 1.50 +ED5 NBL CAW HAW 109.510 1.50 +ED5 NBL CAW HAWA 109.510 1.50 +ED5 CAU CAW HAW 109.691 1.50 +ED5 CAU CAW HAWA 109.691 1.50 +ED5 HAW CAW HAWA 108.220 1.50 +ED5 CAW CAU CBK 111.885 1.50 +ED5 CAW CAU HAU 109.170 1.50 +ED5 CAW CAU HAUA 109.170 1.50 +ED5 CBK CAU HAU 109.579 1.50 +ED5 CBK CAU HAUA 109.579 1.50 +ED5 HAU CAU HAUA 107.941 1.50 +ED5 CAV CBK CAU 111.700 3.00 +ED5 CAV CBK CBB 111.204 2.78 +ED5 CAV CBK HBK 109.803 3.00 +ED5 CAU CBK CBB 111.204 2.78 +ED5 CAU CBK HBK 109.803 3.00 +ED5 CBB CBK HBK 107.864 1.50 +ED5 CBK CBB NBN 113.604 1.50 +ED5 CBK CBB HBB 109.139 1.50 +ED5 CBK CBB HBBA 109.139 1.50 +ED5 NBN CBB HBB 109.032 1.50 +ED5 NBN CBB HBBA 109.032 1.50 +ED5 HBB CBB HBBA 108.094 1.52 +ED5 CBB NBN CAZ 112.895 3.00 +ED5 CBB NBN SBQ 117.515 3.00 +ED5 CAZ NBN SBQ 117.485 3.00 +ED5 NBN SBQ OAI 106.354 1.50 +ED5 NBN SBQ CBJ 107.216 2.00 +ED5 NBN SBQ OAH 106.354 1.50 +ED5 OAI SBQ CBJ 107.997 1.50 +ED5 OAI SBQ OAH 119.811 1.50 +ED5 CBJ SBQ OAH 107.997 1.50 +ED5 SBQ CBJ CBF 120.141 3.00 +ED5 SBQ CBJ CAN 118.867 1.50 +ED5 CBF CBJ CAN 120.992 1.50 +ED5 CBJ CAN CAL 120.266 1.50 +ED5 CBJ CAN HAN 119.688 1.50 +ED5 CAL CAN HAN 120.046 1.50 +ED5 CAN CAL CAK 120.590 1.50 +ED5 CAN CAL HAL 119.604 1.50 +ED5 CAK CAL HAL 119.806 1.50 +ED5 CAL CAK CAM 120.483 1.50 +ED5 CAL CAK HAK 119.814 1.50 +ED5 CAM CAK HAK 119.703 1.50 +ED5 CAK CAM CBF 121.755 1.50 +ED5 CAK CAM HAM 119.425 1.50 +ED5 CBF CAM HAM 118.820 1.80 +ED5 CBJ CBF CAM 115.914 1.50 +ED5 CBJ CBF CAA 124.404 1.50 +ED5 CAM CBF CAA 119.682 1.50 +ED5 CBF CAA HAA 109.609 1.64 +ED5 CBF CAA HAAA 109.609 1.64 +ED5 CBF CAA HAAB 109.609 1.64 +ED5 HAA CAA HAAA 109.334 1.91 +ED5 HAA CAA HAAB 109.334 1.91 +ED5 HAAA CAA HAAB 109.334 1.91 +ED5 NBN CAZ CAY 112.798 3.00 +ED5 NBN CAZ HAZ 109.015 1.50 +ED5 NBN CAZ HAZA 109.015 1.50 +ED5 CAY CAZ HAZ 109.275 1.50 +ED5 CAY CAZ HAZA 109.275 1.50 +ED5 HAZ CAZ HAZA 108.229 1.50 +ED5 CAZ CAY NBM 113.320 3.00 +ED5 CAZ CAY HAY 109.366 1.50 +ED5 CAZ CAY HAYA 109.366 1.50 +ED5 NBM CAY HAY 108.965 1.50 +ED5 NBM CAY HAYA 108.965 1.50 +ED5 HAY CAY HAYA 108.199 1.50 +ED5 CAY NBM CBA 116.653 3.00 +ED5 CAY NBM CBH 122.485 1.71 +ED5 CBA NBM CBH 120.862 1.86 +ED5 NBM CBH CAQ 121.218 1.50 +ED5 NBM CBH CAR 121.218 1.50 +ED5 CAQ CBH CAR 117.563 2.01 +ED5 CBH CAQ CAO 120.914 1.50 +ED5 CBH CAQ HAQ 119.298 1.50 +ED5 CAO CAQ HAQ 119.788 1.50 +ED5 CAQ CAO CBG 120.351 1.50 +ED5 CAQ CAO HAO 119.464 1.50 +ED5 CBG CAO HAO 120.185 1.50 +ED5 CBH CAR CAP 120.914 1.50 +ED5 CBH CAR HAR 119.298 1.50 +ED5 CAP CAR HAR 119.788 1.50 +ED5 CAR CAP CBG 120.351 1.50 +ED5 CAR CAP HAP 119.464 1.50 +ED5 CBG CAP HAP 120.185 1.50 +ED5 CAO CBG CAP 119.907 1.50 +ED5 CAO CBG CAJ 120.046 1.50 +ED5 CAP CBG CAJ 120.046 1.50 +ED5 CBG CAJ NAF 180.000 3.00 +ED5 NBM CBA CBI 112.034 3.00 +ED5 NBM CBA HBA 108.988 1.50 +ED5 NBM CBA HBAA 108.988 1.50 +ED5 CBI CBA HBA 109.019 1.50 +ED5 CBI CBA HBAA 109.019 1.50 +ED5 HBA CBA HBAA 107.857 1.50 +ED5 CBA CBI NBO 124.240 1.50 +ED5 CBA CBI CAS 129.952 3.00 +ED5 NBO CBI CAS 105.808 1.50 +ED5 CBI CAS NBC 109.861 2.34 +ED5 CBI CAS HAS 125.190 1.50 +ED5 NBC CAS HAS 124.950 3.00 +ED5 CAS NBC CAT 104.663 1.50 +ED5 NBC CAT NBO 112.345 1.50 +ED5 NBC CAT HAT 124.440 2.31 +ED5 NBO CAT HAT 123.215 1.50 +ED5 CBI NBO CAT 107.323 1.50 +ED5 CBI NBO CAB 126.525 1.50 +ED5 CAT NBO CAB 126.152 2.62 +ED5 NBO CAB HAB 109.456 1.50 +ED5 NBO CAB HABA 109.456 1.50 +ED5 NBO CAB HABB 109.456 1.50 +ED5 HAB CAB HABA 109.457 2.81 +ED5 HAB CAB HABB 109.457 2.81 +ED5 HABA CAB HABB 109.457 2.81 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -380,48 +472,48 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ED5 sp3_sp3_1 CBK CAU CAW NBL -60.000 10.0 3 -ED5 sp3_sp3_11 CAW CAU CBK CBB 180.000 10.0 3 -ED5 sp3_sp3_68 NBN CBB CBK CAV -60.000 10.0 3 -ED5 sp3_sp3_76 CBK CBB NBN CAZ 180.000 10.0 3 -ED5 sp3_sp3_89 CBB NBN SBQ OAI -60.000 10.0 3 -ED5 sp3_sp3_82 CAY CAZ NBN CBB 180.000 10.0 3 -ED5 sp2_sp3_15 CBF CBJ SBQ NBN 30.000 10.0 6 -ED5 const_54 CAL CAN CBJ SBQ 180.000 10.0 2 -ED5 const_sp2_sp2_4 CAA CBF CBJ SBQ 0.000 5.0 2 -ED5 const_17 CAK CAL CAN CBJ 0.000 10.0 2 -ED5 sp2_sp2_5 OAG CBE OBD CBP 180.000 5.0 2 -ED5 sp2_sp2_3 OAG CBE NBL CAW 0.000 5.0 2 -ED5 const_13 CAM CAK CAL CAN 0.000 10.0 2 -ED5 const_sp2_sp2_9 CAL CAK CAM CBF 0.000 5.0 2 -ED5 const_sp2_sp2_6 CAK CAM CBF CAA 180.000 5.0 2 -ED5 sp2_sp3_19 CBJ CBF CAA HAA 150.000 10.0 6 -ED5 sp3_sp3_94 NBM CAY CAZ NBN 180.000 10.0 3 -ED5 sp2_sp3_26 CBA NBM CAY CAZ 120.000 10.0 6 -ED5 sp2_sp2_7 CAQ CBH NBM CAY 180.000 5.0 2 -ED5 sp2_sp3_32 CAY NBM CBA CBI 120.000 10.0 6 -ED5 const_22 CAO CAQ CBH NBM 180.000 10.0 2 -ED5 const_58 CAP CAR CBH NBM 180.000 10.0 2 -ED5 const_25 CBG CAO CAQ CBH 0.000 10.0 2 -ED5 sp3_sp3_37 CAE CBP OBD CBE 180.000 10.0 3 -ED5 const_30 CAQ CAO CBG CAJ 180.000 10.0 2 -ED5 const_37 CBG CAP CAR CBH 0.000 10.0 2 -ED5 const_34 CAR CAP CBG CAJ 180.000 10.0 2 -ED5 other_tor_1 NAF CAJ CBG CAO 90.000 10.0 1 -ED5 sp2_sp3_38 NBO CBI CBA NBM -90.000 10.0 6 -ED5 const_62 NBC CAS CBI CBA 180.000 10.0 2 -ED5 const_44 CBA CBI NBO CAB 0.000 10.0 2 -ED5 const_51 CBI CAS NBC CAT 0.000 10.0 2 -ED5 const_49 NBO CAT NBC CAS 0.000 10.0 2 -ED5 sp3_sp3_50 HAC CAC CBP OBD -60.000 10.0 3 -ED5 sp3_sp3_58 HAD CAD CBP OBD 180.000 10.0 3 -ED5 sp3_sp3_40 HAE CAE CBP OBD 180.000 10.0 3 -ED5 const_46 NBC CAT NBO CAB 180.000 10.0 2 -ED5 sp2_sp3_43 CBI NBO CAB HAB 150.000 10.0 6 -ED5 sp2_sp3_4 CBE NBL CAW CAU 180.000 10.0 6 -ED5 sp2_sp3_10 CBE NBL CAX CAV 180.000 10.0 6 -ED5 sp3_sp3_28 CBK CAV CAX NBL 60.000 10.0 3 -ED5 sp3_sp3_21 CAX CAV CBK CBB 180.000 10.0 3 +ED5 sp3_sp3_1 CBK CAU CAW NBL -60.000 10.0 3 +ED5 sp3_sp3_2 CAW CAU CBK CBB 180.000 10.0 3 +ED5 sp3_sp3_3 NBN CBB CBK CAV -60.000 10.0 3 +ED5 sp3_sp3_4 CBK CBB NBN CAZ 180.000 10.0 3 +ED5 sp3_sp3_5 CBB NBN SBQ OAI -60.000 10.0 3 +ED5 sp3_sp3_6 CAY CAZ NBN CBB -60.000 10.0 3 +ED5 sp2_sp3_1 CBF CBJ SBQ NBN 30.000 20.0 6 +ED5 const_0 CAL CAN CBJ SBQ 180.000 0.0 1 +ED5 const_1 CAA CBF CBJ SBQ 0.000 0.0 1 +ED5 const_2 CAK CAL CAN CBJ 0.000 0.0 1 +ED5 sp2_sp2_1 OAG CBE OBD CBP 180.000 5.0 2 +ED5 sp2_sp2_2 OAG CBE NBL CAW 0.000 5.0 2 +ED5 const_3 CAM CAK CAL CAN 0.000 0.0 1 +ED5 const_4 CAL CAK CAM CBF 0.000 0.0 1 +ED5 const_5 CAK CAM CBF CAA 180.000 0.0 1 +ED5 sp2_sp3_2 CBJ CBF CAA HAA 150.000 20.0 6 +ED5 sp3_sp3_7 NBM CAY CAZ NBN 180.000 10.0 3 +ED5 sp2_sp3_3 CBA NBM CAY CAZ 120.000 20.0 6 +ED5 sp2_sp2_3 CAQ CBH NBM CAY 180.000 5.0 2 +ED5 sp2_sp3_4 CAY NBM CBA CBI 120.000 20.0 6 +ED5 const_6 CAO CAQ CBH NBM 180.000 0.0 1 +ED5 const_7 CAP CAR CBH NBM 180.000 0.0 1 +ED5 const_8 CBG CAO CAQ CBH 0.000 0.0 1 +ED5 sp2_sp3_5 CAE CBP OBD CBE 180.000 20.0 3 +ED5 const_9 CAQ CAO CBG CAJ 180.000 0.0 1 +ED5 const_10 CBG CAP CAR CBH 0.000 0.0 1 +ED5 const_11 CAR CAP CBG CAJ 180.000 0.0 1 +ED5 sp2_sp3_6 NBO CBI CBA NBM -90.000 20.0 6 +ED5 const_12 NBC CAS CBI CBA 180.000 0.0 1 +ED5 const_13 CBA CBI NBO CAB 0.000 0.0 1 +ED5 const_14 CBI CAS NBC CAT 0.000 0.0 1 +ED5 const_15 NBO CAT NBC CAS 0.000 0.0 1 +ED5 sp3_sp3_8 HAC CAC CBP OBD -60.000 10.0 3 +ED5 sp3_sp3_9 HAD CAD CBP OBD 180.000 10.0 3 +ED5 sp3_sp3_10 HAE CAE CBP OBD 180.000 10.0 3 +ED5 const_16 NBC CAT NBO CAB 180.000 0.0 1 +ED5 sp2_sp3_7 CBI NBO CAB HAB 150.000 20.0 6 +ED5 sp2_sp3_8 CBE NBL CAW CAU 180.000 20.0 6 +ED5 sp2_sp3_9 CBE NBL CAX CAV 180.000 20.0 6 +ED5 sp3_sp3_11 CBK CAV CAX NBL 60.000 10.0 3 +ED5 sp3_sp3_12 CAX CAV CBK CBB 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -430,75 +522,111 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -ED5 chir_1 CBP OBD CAE CAC both -ED5 chir_2 CBK CBB CAV CAU both -ED5 chir_3 NBN SBQ CAZ CBB negative -ED5 chir_4 SBQ OAI OAH NBN both +ED5 chir_1 CBP OBD CAE CAC both +ED5 chir_2 CBK CBB CAV CAU both +ED5 chir_3 NBN SBQ CAZ CBB both +ED5 chir_4 SBQ OAI OAH NBN both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ED5 plan-1 CAA 0.020 -ED5 plan-1 CAK 0.020 -ED5 plan-1 CAL 0.020 -ED5 plan-1 CAM 0.020 -ED5 plan-1 CAN 0.020 -ED5 plan-1 CBF 0.020 -ED5 plan-1 CBJ 0.020 -ED5 plan-1 HAK 0.020 -ED5 plan-1 HAL 0.020 -ED5 plan-1 HAM 0.020 -ED5 plan-1 HAN 0.020 -ED5 plan-1 SBQ 0.020 -ED5 plan-2 CAJ 0.020 -ED5 plan-2 CAO 0.020 -ED5 plan-2 CAP 0.020 -ED5 plan-2 CAQ 0.020 -ED5 plan-2 CAR 0.020 -ED5 plan-2 CBG 0.020 -ED5 plan-2 CBH 0.020 -ED5 plan-2 HAO 0.020 -ED5 plan-2 HAP 0.020 -ED5 plan-2 HAQ 0.020 -ED5 plan-2 HAR 0.020 -ED5 plan-2 NBM 0.020 -ED5 plan-3 CAB 0.020 -ED5 plan-3 CAS 0.020 -ED5 plan-3 CAT 0.020 -ED5 plan-3 CBA 0.020 -ED5 plan-3 CBI 0.020 -ED5 plan-3 HAS 0.020 -ED5 plan-3 HAT 0.020 -ED5 plan-3 NBC 0.020 -ED5 plan-3 NBO 0.020 -ED5 plan-4 CBE 0.020 -ED5 plan-4 NBL 0.020 -ED5 plan-4 OAG 0.020 -ED5 plan-4 OBD 0.020 -ED5 plan-5 CAY 0.020 -ED5 plan-5 CBA 0.020 -ED5 plan-5 CBH 0.020 -ED5 plan-5 NBM 0.020 +ED5 plan-1 CAA 0.020 +ED5 plan-1 CAK 0.020 +ED5 plan-1 CAL 0.020 +ED5 plan-1 CAM 0.020 +ED5 plan-1 CAN 0.020 +ED5 plan-1 CBF 0.020 +ED5 plan-1 CBJ 0.020 +ED5 plan-1 HAK 0.020 +ED5 plan-1 HAL 0.020 +ED5 plan-1 HAM 0.020 +ED5 plan-1 HAN 0.020 +ED5 plan-1 SBQ 0.020 +ED5 plan-2 CAJ 0.020 +ED5 plan-2 CAO 0.020 +ED5 plan-2 CAP 0.020 +ED5 plan-2 CAQ 0.020 +ED5 plan-2 CAR 0.020 +ED5 plan-2 CBG 0.020 +ED5 plan-2 CBH 0.020 +ED5 plan-2 HAO 0.020 +ED5 plan-2 HAP 0.020 +ED5 plan-2 HAQ 0.020 +ED5 plan-2 HAR 0.020 +ED5 plan-2 NBM 0.020 +ED5 plan-3 CAB 0.020 +ED5 plan-3 CAS 0.020 +ED5 plan-3 CAT 0.020 +ED5 plan-3 CBA 0.020 +ED5 plan-3 CBI 0.020 +ED5 plan-3 HAS 0.020 +ED5 plan-3 HAT 0.020 +ED5 plan-3 NBC 0.020 +ED5 plan-3 NBO 0.020 +ED5 plan-4 CBE 0.020 +ED5 plan-4 NBL 0.020 +ED5 plan-4 OAG 0.020 +ED5 plan-4 OBD 0.020 +ED5 plan-5 CAW 0.020 +ED5 plan-5 CAX 0.020 +ED5 plan-5 CBE 0.020 +ED5 plan-5 NBL 0.020 +ED5 plan-6 CAY 0.020 +ED5 plan-6 CBA 0.020 +ED5 plan-6 CBH 0.020 +ED5 plan-6 NBM 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ED5 ring-1 NBL NO +ED5 ring-1 CAX NO +ED5 ring-1 CAV NO +ED5 ring-1 CAW NO +ED5 ring-1 CAU NO +ED5 ring-1 CBK NO +ED5 ring-2 CBJ YES +ED5 ring-2 CAN YES +ED5 ring-2 CAL YES +ED5 ring-2 CAK YES +ED5 ring-2 CAM YES +ED5 ring-2 CBF YES +ED5 ring-3 CBH YES +ED5 ring-3 CAQ YES +ED5 ring-3 CAO YES +ED5 ring-3 CAR YES +ED5 ring-3 CAP YES +ED5 ring-3 CBG YES +ED5 ring-4 CBI YES +ED5 ring-4 CAS YES +ED5 ring-4 NBC YES +ED5 ring-4 CAT YES +ED5 ring-4 NBO YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -ED5 SMILES ACDLabs 10.04 O=C(OC(C)(C)C)N1CCC(CC1)CN(S(=O)(=O)c2ccccc2C)CCN(c3ccc(C#N)cc3)Cc4cncn4C -ED5 SMILES_CANONICAL CACTVS 3.341 Cn1cncc1CN(CCN(CC2CCN(CC2)C(=O)OC(C)(C)C)[S](=O)(=O)c3ccccc3C)c4ccc(cc4)C#N -ED5 SMILES CACTVS 3.341 Cn1cncc1CN(CCN(CC2CCN(CC2)C(=O)OC(C)(C)C)[S](=O)(=O)c3ccccc3C)c4ccc(cc4)C#N -ED5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccccc1S(=O)(=O)[N@](CC[N@@](Cc2cncn2C)c3ccc(cc3)C#N)CC4CCN(CC4)C(=O)OC(C)(C)C -ED5 SMILES "OpenEye OEToolkits" 1.5.0 Cc1ccccc1S(=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)CC4CCN(CC4)C(=O)OC(C)(C)C -ED5 InChI InChI 1.03 InChI=1S/C32H42N6O4S/c1-25-8-6-7-9-30(25)43(40,41)38(22-27-14-16-36(17-15-27)31(39)42-32(2,3)4)19-18-37(23-29-21-34-24-35(29)5)28-12-10-26(20-33)11-13-28/h6-13,21,24,27H,14-19,22-23H2,1-5H3 -ED5 InChIKey InChI 1.03 CHEKEDNUVFBGCF-UHFFFAOYSA-N +ED5 SMILES ACDLabs 10.04 "O=C(OC(C)(C)C)N1CCC(CC1)CN(S(=O)(=O)c2ccccc2C)CCN(c3ccc(C#N)cc3)Cc4cncn4C" +ED5 SMILES_CANONICAL CACTVS 3.341 "Cn1cncc1CN(CCN(CC2CCN(CC2)C(=O)OC(C)(C)C)[S](=O)(=O)c3ccccc3C)c4ccc(cc4)C#N" +ED5 SMILES CACTVS 3.341 "Cn1cncc1CN(CCN(CC2CCN(CC2)C(=O)OC(C)(C)C)[S](=O)(=O)c3ccccc3C)c4ccc(cc4)C#N" +ED5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccccc1S(=O)(=O)[N@](CC[N@@](Cc2cncn2C)c3ccc(cc3)C#N)CC4CCN(CC4)C(=O)OC(C)(C)C" +ED5 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccccc1S(=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)CC4CCN(CC4)C(=O)OC(C)(C)C" +ED5 InChI InChI 1.03 "InChI=1S/C32H42N6O4S/c1-25-8-6-7-9-30(25)43(40,41)38(22-27-14-16-36(17-15-27)31(39)42-32(2,3)4)19-18-37(23-29-21-34-24-35(29)5)28-12-10-26(20-33)11-13-28/h6-13,21,24,27H,14-19,22-23H2,1-5H3" +ED5 InChIKey InChI 1.03 CHEKEDNUVFBGCF-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ED5 acedrg 243 "dictionary generator" -ED5 acedrg_database 11 "data source" -ED5 rdkit 2017.03.2 "Chemoinformatics tool" -ED5 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ED5 acedrg 326 "dictionary generator" +ED5 acedrg_database 12 "data source" +ED5 rdkit 2023.03.3 "Chemoinformatics tool" +ED5 servalcat 0.4.120 'optimization tool' diff --git a/e/ED7.cif b/e/ED7.cif index 3a961e79a..2260e0287 100644 --- a/e/ED7.cif +++ b/e/ED7.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,162 +7,234 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ED7 ED7 N-benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-2-methylbenzenesulfonamide NON-POLYMER 65 36 . -# +ED7 ED7 "N-benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-2-methylbenzenesulfonamide" NON-POLYMER 65 36 . + data_comp_ED7 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ED7 CAA C CH3 0 -71.444 -23.122 2.761 -ED7 CBA C CR6 0 -72.042 -21.993 1.957 -ED7 CAL C CR16 0 -73.226 -21.413 2.417 -ED7 CAJ C CR16 0 -73.837 -20.376 1.747 -ED7 CAK C CR16 0 -73.276 -19.884 0.590 -ED7 CAQ C CR16 0 -72.104 -20.428 0.102 -ED7 CBF C CR6 0 -71.479 -21.477 0.776 -ED7 SBJ S S3 0 -69.971 -22.140 0.099 -ED7 OAD O O 0 -69.683 -21.438 -1.114 -ED7 OAE O O 0 -70.114 -23.562 0.040 -ED7 NBH N NT 0 -68.715 -21.832 1.103 -ED7 CAX C CH2 0 -67.378 -22.263 0.647 -ED7 CBC C CR6 0 -66.489 -22.719 1.782 -ED7 CAM C CR16 0 -65.264 -22.102 2.015 -ED7 CAH C CR16 0 -64.449 -22.522 3.059 -ED7 CAG C CR16 0 -64.848 -23.557 3.877 -ED7 CAI C CR16 0 -66.060 -24.177 3.657 -ED7 CAN C CR16 0 -66.880 -23.761 2.614 -ED7 CAW C CH2 0 -68.759 -20.646 1.982 -ED7 CAV C CH2 0 -68.484 -19.342 1.255 -ED7 NBG N N 0 -68.763 -18.158 2.075 -ED7 CBD C CR6 0 -70.057 -17.689 2.255 -ED7 CAR C CR16 0 -70.788 -17.993 3.420 -ED7 CAO C CR16 0 -72.076 -17.527 3.596 -ED7 CBB C CR6 0 -72.676 -16.742 2.611 -ED7 CAF C CSP 0 -74.020 -16.255 2.795 -ED7 NAC N NSP 0 -75.099 -15.870 2.879 -ED7 CAP C CR16 0 -71.971 -16.429 1.449 -ED7 CAS C CR16 0 -70.684 -16.895 1.274 -ED7 CAY C CH2 0 -67.633 -17.479 2.692 -ED7 CBE C CR5 0 -66.951 -18.309 3.736 -ED7 CAT C CR15 0 -67.431 -18.799 4.913 -ED7 NAZ N NRD5 0 -66.458 -19.522 5.577 -ED7 CAU C CR15 0 -65.395 -19.469 4.805 -ED7 NBI N NT 0 -65.612 -18.751 3.666 -ED7 CAB C CH3 0 -64.643 -18.501 2.601 -ED7 HAA H H 0 -71.909 -23.208 3.609 -ED7 HAAA H H 0 -70.505 -22.941 2.932 -ED7 HAAB H H 0 -71.526 -23.953 2.267 -ED7 HAL H H 0 -73.618 -21.742 3.208 -ED7 HAJ H H 0 -74.638 -20.005 2.081 -ED7 HAK H H 0 -73.691 -19.176 0.130 -ED7 HAQ H H 0 -71.729 -20.087 -0.687 -ED7 HAX H H 0 -66.946 -21.518 0.177 -ED7 HAXA H H 0 -67.474 -23.001 0.008 -ED7 HAM H H 0 -64.984 -21.392 1.459 -ED7 HAH H H 0 -63.620 -22.096 3.207 -ED7 HAG H H 0 -64.293 -23.841 4.585 -ED7 HAI H H 0 -66.335 -24.886 4.216 -ED7 HAN H H 0 -67.708 -24.189 2.470 -ED7 HAW H H 0 -68.093 -20.753 2.693 -ED7 HAWA H H 0 -69.633 -20.590 2.416 -ED7 HAV H H 0 -69.037 -19.300 0.445 -ED7 HAVA H H 0 -67.543 -19.323 0.973 -ED7 HAR H H 0 -70.389 -18.523 4.087 -ED7 HAO H H 0 -72.544 -17.743 4.383 -ED7 HAP H H 0 -72.368 -15.899 0.780 -ED7 HAS H H 0 -70.213 -16.681 0.487 -ED7 HAY H H 0 -67.939 -16.654 3.102 -ED7 HAYA H H 0 -66.994 -17.242 2.002 -ED7 HAT H H 0 -68.305 -18.668 5.239 -ED7 HAU H H 0 -64.572 -19.878 5.006 -ED7 HAB H H 0 -63.761 -18.768 2.900 -ED7 HABA H H 0 -64.639 -17.556 2.385 -ED7 HABB H H 0 -64.888 -19.012 1.816 +ED7 CAA CAA C CH3 0 -71.578 -23.095 2.831 +ED7 CBA CBA C CR6 0 -72.222 -21.987 1.978 +ED7 CAL CAL C CR16 0 -73.440 -21.452 2.403 +ED7 CAJ CAJ C CR16 0 -74.096 -20.464 1.713 +ED7 CAK CAK C CR16 0 -73.563 -19.966 0.557 +ED7 CAQ CAQ C CR16 0 -72.364 -20.452 0.086 +ED7 CBF CBF C CR6 0 -71.679 -21.453 0.779 +ED7 SBJ SBJ S S3 0 -70.137 -22.035 0.095 +ED7 OAD OAD O O 0 -69.854 -21.239 -1.053 +ED7 OAE OAE O O 0 -70.303 -23.439 -0.088 +ED7 NBH NBH N N30 0 -68.848 -21.818 1.089 +ED7 CAX CAX C CH2 0 -67.562 -22.401 0.611 +ED7 CBC CBC C CR6 0 -66.557 -22.761 1.689 +ED7 CAM CAM C CR16 0 -65.285 -22.201 1.692 +ED7 CAH CAH C CR16 0 -64.368 -22.537 2.675 +ED7 CAG CAG C CR16 0 -64.706 -23.433 3.659 +ED7 CAI CAI C CR16 0 -65.958 -24.000 3.669 +ED7 CAN CAN C CR16 0 -66.881 -23.672 2.687 +ED7 CAW CAW C CH2 0 -68.823 -20.645 1.999 +ED7 CAV CAV C CH2 0 -68.404 -19.314 1.386 +ED7 NBG NBG N NH0 0 -68.689 -18.159 2.310 +ED7 CBD CBD C CR6 0 -69.986 -17.561 2.454 +ED7 CAR CAR C CR16 0 -70.515 -17.248 3.729 +ED7 CAO CAO C CR16 0 -71.774 -16.710 3.880 +ED7 CBB CBB C CR6 0 -72.588 -16.505 2.773 +ED7 CAF CAF C CSP 0 -73.907 -15.949 2.933 +ED7 NAC NAC N NSP 0 -74.954 -15.509 3.059 +ED7 CAP CAP C CR16 0 -72.116 -16.838 1.510 +ED7 CAS CAS C CR16 0 -70.865 -17.392 1.357 +ED7 CAY CAY C CH2 0 -67.477 -17.544 2.961 +ED7 CBE CBE C CR5 0 -66.662 -18.462 3.836 +ED7 CAT CAT C CR15 0 -67.047 -19.111 4.991 +ED7 NAZ NAZ N N20 0 -66.001 -19.858 5.487 +ED7 CAU CAU C CR15 0 -65.013 -19.659 4.644 +ED7 NBI NBI N NH0 0 -65.353 -18.830 3.630 +ED7 CAB CAB C CH3 0 -64.464 -18.426 2.547 +ED7 HAA HAA H H 0 -71.946 -23.083 3.731 +ED7 HAAA HAAA H H 0 -70.619 -22.958 2.885 +ED7 HAAB HAAB H H 0 -71.755 -23.961 2.426 +ED7 HAL HAL H H 0 -73.823 -21.786 3.199 +ED7 HAJ HAJ H H 0 -74.917 -20.130 2.037 +ED7 HAK HAK H H 0 -74.011 -19.288 0.086 +ED7 HAQ HAQ H H 0 -72.007 -20.103 -0.705 +ED7 HAX HAX H H 0 -67.143 -21.757 -0.016 +ED7 HAXA HAXA H H 0 -67.755 -23.222 0.092 +ED7 HAM HAM H H 0 -65.044 -21.584 1.020 +ED7 HAH HAH H H 0 -63.509 -22.147 2.668 +ED7 HAG HAG H H 0 -64.079 -23.660 4.328 +ED7 HAI HAI H H 0 -66.191 -24.616 4.344 +ED7 HAN HAN H H 0 -67.739 -24.063 2.702 +ED7 HAW HAW H H 0 -68.217 -20.843 2.744 +ED7 HAWA HAWA H H 0 -69.716 -20.536 2.384 +ED7 HAV HAV H H 0 -68.880 -19.185 0.543 +ED7 HAVA HAVA H H 0 -67.447 -19.344 1.183 +ED7 HAR HAR H H 0 -69.979 -17.375 4.492 +ED7 HAO HAO H H 0 -72.083 -16.486 4.743 +ED7 HAP HAP H H 0 -72.661 -16.706 0.750 +ED7 HAS HAS H H 0 -70.560 -17.588 0.488 +ED7 HAY HAY H H 0 -67.762 -16.792 3.503 +ED7 HAYA HAYA H H 0 -66.911 -17.182 2.262 +ED7 HAT HAT H H 0 -67.887 -19.054 5.382 +ED7 HAU HAU H H 0 -64.149 -20.053 4.727 +ED7 HAB HAB H H 0 -63.561 -18.739 2.731 +ED7 HABA HABA H H 0 -64.455 -17.457 2.477 +ED7 HABB HABB H H 0 -64.777 -18.810 1.710 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ED7 CAA C(C[6a]C[6a]2)(H)3 +ED7 CBA C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|H<1>} +ED7 CAL C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +ED7 CAJ C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +ED7 CAK C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|S<4>} +ED7 CAQ C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +ED7 CBF C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>} +ED7 SBJ S(C[6a]C[6a]2)(NCC)(O)2 +ED7 OAD O(SC[6a]NO) +ED7 OAE O(SC[6a]NO) +ED7 NBH N(CC[6a]HH)(SC[6a]OO)(CCHH) +ED7 CAX C(C[6a]C[6a]2)(NCS)(H)2 +ED7 CBC C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +ED7 CAM C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +ED7 CAH C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +ED7 CAG C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ED7 CAI C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +ED7 CAN C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +ED7 CAW C(CHHN)(NCS)(H)2 +ED7 CAV C(NC[6a]C)(CHHN)(H)2 +ED7 NBG N(C[6a]C[6a]2)(CC[5a]HH)(CCHH) +ED7 CBD C[6a](C[6a]C[6a]H)2(NCC){1|C<3>,2|H<1>} +ED7 CAR C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +ED7 CAO C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +ED7 CBB C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +ED7 CAF C(C[6a]C[6a]2)(N) +ED7 NAC N(CC[6a]) +ED7 CAP C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +ED7 CAS C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +ED7 CAY C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2 +ED7 CBE C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CHHN){1|H<1>} +ED7 CAT C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +ED7 NAZ N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|C<4>} +ED7 CAU C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +ED7 NBI N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){1|H<1>} +ED7 CAB C(N[5a]C[5a]2)(H)3 +ED7 HAA H(CC[6a]HH) +ED7 HAAA H(CC[6a]HH) +ED7 HAAB H(CC[6a]HH) +ED7 HAL H(C[6a]C[6a]2) +ED7 HAJ H(C[6a]C[6a]2) +ED7 HAK H(C[6a]C[6a]2) +ED7 HAQ H(C[6a]C[6a]2) +ED7 HAX H(CC[6a]HN) +ED7 HAXA H(CC[6a]HN) +ED7 HAM H(C[6a]C[6a]2) +ED7 HAH H(C[6a]C[6a]2) +ED7 HAG H(C[6a]C[6a]2) +ED7 HAI H(C[6a]C[6a]2) +ED7 HAN H(C[6a]C[6a]2) +ED7 HAW H(CCHN) +ED7 HAWA H(CCHN) +ED7 HAV H(CCHN) +ED7 HAVA H(CCHN) +ED7 HAR H(C[6a]C[6a]2) +ED7 HAO H(C[6a]C[6a]2) +ED7 HAP H(C[6a]C[6a]2) +ED7 HAS H(C[6a]C[6a]2) +ED7 HAY H(CC[5a]HN) +ED7 HAYA H(CC[5a]HN) +ED7 HAT H(C[5a]C[5a]N[5a]) +ED7 HAU H(C[5a]N[5a]2) +ED7 HAB H(CN[5a]HH) +ED7 HABA H(CN[5a]HH) +ED7 HABB H(CN[5a]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ED7 CAA CBA SINGLE n 1.497 0.0200 1.497 0.0200 -ED7 CBA CBF DOUBLE y 1.396 0.0100 1.396 0.0100 -ED7 CBA CAL SINGLE y 1.391 0.0100 1.391 0.0100 -ED7 CAL CAJ DOUBLE y 1.375 0.0100 1.375 0.0100 -ED7 CAJ CAK SINGLE y 1.376 0.0124 1.376 0.0124 -ED7 CAK CAQ DOUBLE y 1.379 0.0100 1.379 0.0100 -ED7 CAQ CBF SINGLE y 1.388 0.0100 1.388 0.0100 -ED7 CBF SBJ SINGLE n 1.773 0.0103 1.773 0.0103 -ED7 SBJ OAD DOUBLE n 1.431 0.0100 1.431 0.0100 -ED7 SBJ OAE DOUBLE n 1.431 0.0100 1.431 0.0100 -ED7 SBJ NBH SINGLE n 1.630 0.0118 1.630 0.0118 -ED7 NBH CAX SINGLE n 1.470 0.0122 1.470 0.0122 -ED7 NBH CAW SINGLE n 1.472 0.0100 1.472 0.0100 -ED7 CAX CBC SINGLE n 1.510 0.0100 1.510 0.0100 -ED7 CBC CAM DOUBLE y 1.386 0.0100 1.386 0.0100 -ED7 CBC CAN SINGLE y 1.386 0.0100 1.386 0.0100 -ED7 CAM CAH SINGLE y 1.386 0.0100 1.386 0.0100 -ED7 CAH CAG DOUBLE y 1.374 0.0127 1.374 0.0127 -ED7 CAG CAI SINGLE y 1.374 0.0127 1.374 0.0127 -ED7 CAI CAN DOUBLE y 1.386 0.0100 1.386 0.0100 -ED7 CAW CAV SINGLE n 1.517 0.0145 1.517 0.0145 -ED7 CAV NBG SINGLE n 1.464 0.0145 1.464 0.0145 -ED7 NBG CAY SINGLE n 1.453 0.0101 1.453 0.0101 -ED7 NBG CBD SINGLE n 1.387 0.0137 1.387 0.0137 -ED7 CBD CAS SINGLE y 1.405 0.0100 1.405 0.0100 -ED7 CBD CAR DOUBLE y 1.405 0.0100 1.405 0.0100 -ED7 CAR CAO SINGLE y 1.377 0.0100 1.377 0.0100 -ED7 CAO CBB DOUBLE y 1.392 0.0100 1.392 0.0100 -ED7 CBB CAP SINGLE y 1.392 0.0100 1.392 0.0100 -ED7 CBB CAF SINGLE n 1.441 0.0112 1.441 0.0112 -ED7 CAF NAC TRIPLE n 1.149 0.0200 1.149 0.0200 -ED7 CAP CAS DOUBLE y 1.377 0.0100 1.377 0.0100 -ED7 CAY CBE SINGLE n 1.496 0.0115 1.496 0.0115 -ED7 CBE NBI SINGLE y 1.416 0.0200 1.416 0.0200 -ED7 CBE CAT DOUBLE y 1.361 0.0117 1.361 0.0117 -ED7 CAT NAZ SINGLE y 1.379 0.0100 1.379 0.0100 -ED7 NAZ CAU DOUBLE y 1.314 0.0110 1.314 0.0110 -ED7 CAU NBI SINGLE y 1.368 0.0147 1.368 0.0147 -ED7 NBI CAB SINGLE n 1.461 0.0100 1.461 0.0100 -ED7 CAA HAA SINGLE n 1.089 0.0100 0.971 0.0135 -ED7 CAA HAAA SINGLE n 1.089 0.0100 0.971 0.0135 -ED7 CAA HAAB SINGLE n 1.089 0.0100 0.971 0.0135 -ED7 CAL HAL SINGLE n 1.082 0.0130 0.943 0.0173 -ED7 CAJ HAJ SINGLE n 1.082 0.0130 0.944 0.0175 -ED7 CAK HAK SINGLE n 1.082 0.0130 0.940 0.0176 -ED7 CAQ HAQ SINGLE n 1.082 0.0130 0.940 0.0163 -ED7 CAX HAX SINGLE n 1.089 0.0100 0.981 0.0172 -ED7 CAX HAXA SINGLE n 1.089 0.0100 0.981 0.0172 -ED7 CAM HAM SINGLE n 1.082 0.0130 0.944 0.0174 -ED7 CAH HAH SINGLE n 1.082 0.0130 0.944 0.0175 -ED7 CAG HAG SINGLE n 1.082 0.0130 0.944 0.0161 -ED7 CAI HAI SINGLE n 1.082 0.0130 0.944 0.0175 -ED7 CAN HAN SINGLE n 1.082 0.0130 0.944 0.0174 -ED7 CAW HAW SINGLE n 1.089 0.0100 0.982 0.0162 -ED7 CAW HAWA SINGLE n 1.089 0.0100 0.982 0.0162 -ED7 CAV HAV SINGLE n 1.089 0.0100 0.982 0.0119 -ED7 CAV HAVA SINGLE n 1.089 0.0100 0.982 0.0119 -ED7 CAR HAR SINGLE n 1.082 0.0130 0.941 0.0138 -ED7 CAO HAO SINGLE n 1.082 0.0130 0.941 0.0168 -ED7 CAP HAP SINGLE n 1.082 0.0130 0.941 0.0168 -ED7 CAS HAS SINGLE n 1.082 0.0130 0.941 0.0138 -ED7 CAY HAY SINGLE n 1.089 0.0100 0.970 0.0100 -ED7 CAY HAYA SINGLE n 1.089 0.0100 0.970 0.0100 -ED7 CAT HAT SINGLE n 1.082 0.0130 0.942 0.0176 -ED7 CAU HAU SINGLE n 1.082 0.0130 0.941 0.0173 -ED7 CAB HAB SINGLE n 1.089 0.0100 0.969 0.0162 -ED7 CAB HABA SINGLE n 1.089 0.0100 0.969 0.0162 -ED7 CAB HABB SINGLE n 1.089 0.0100 0.969 0.0162 +ED7 CAA CBA SINGLE n 1.525 0.0200 1.525 0.0200 +ED7 CBA CBF DOUBLE y 1.410 0.0102 1.410 0.0102 +ED7 CBA CAL SINGLE y 1.392 0.0109 1.392 0.0109 +ED7 CAL CAJ DOUBLE y 1.374 0.0100 1.374 0.0100 +ED7 CAJ CAK SINGLE y 1.376 0.0151 1.376 0.0151 +ED7 CAK CAQ DOUBLE y 1.379 0.0100 1.379 0.0100 +ED7 CAQ CBF SINGLE y 1.393 0.0100 1.393 0.0100 +ED7 CBF SBJ SINGLE n 1.768 0.0128 1.768 0.0128 +ED7 SBJ OAD DOUBLE n 1.426 0.0100 1.426 0.0100 +ED7 SBJ OAE DOUBLE n 1.426 0.0100 1.426 0.0100 +ED7 SBJ NBH SINGLE n 1.633 0.0105 1.633 0.0105 +ED7 NBH CAX SINGLE n 1.471 0.0128 1.471 0.0128 +ED7 NBH CAW SINGLE n 1.474 0.0100 1.474 0.0100 +ED7 CAX CBC SINGLE n 1.512 0.0100 1.512 0.0100 +ED7 CBC CAM DOUBLE y 1.388 0.0100 1.388 0.0100 +ED7 CBC CAN SINGLE y 1.388 0.0100 1.388 0.0100 +ED7 CAM CAH SINGLE y 1.386 0.0131 1.386 0.0131 +ED7 CAH CAG DOUBLE y 1.375 0.0155 1.375 0.0155 +ED7 CAG CAI SINGLE y 1.375 0.0155 1.375 0.0155 +ED7 CAI CAN DOUBLE y 1.386 0.0131 1.386 0.0131 +ED7 CAW CAV SINGLE n 1.521 0.0114 1.521 0.0114 +ED7 CAV NBG SINGLE n 1.466 0.0189 1.466 0.0189 +ED7 NBG CAY SINGLE n 1.463 0.0200 1.463 0.0200 +ED7 NBG CBD SINGLE n 1.377 0.0200 1.377 0.0200 +ED7 CBD CAS SINGLE y 1.405 0.0126 1.405 0.0126 +ED7 CBD CAR DOUBLE y 1.405 0.0126 1.405 0.0126 +ED7 CAR CAO SINGLE y 1.377 0.0100 1.377 0.0100 +ED7 CAO CBB DOUBLE y 1.392 0.0100 1.392 0.0100 +ED7 CBB CAP SINGLE y 1.392 0.0100 1.392 0.0100 +ED7 CBB CAF SINGLE n 1.440 0.0107 1.440 0.0107 +ED7 CAF NAC TRIPLE n 1.143 0.0104 1.143 0.0104 +ED7 CAP CAS DOUBLE y 1.377 0.0100 1.377 0.0100 +ED7 CAY CBE SINGLE n 1.500 0.0113 1.500 0.0113 +ED7 CBE NBI SINGLE y 1.370 0.0111 1.370 0.0111 +ED7 CBE CAT DOUBLE y 1.380 0.0200 1.380 0.0200 +ED7 CAT NAZ SINGLE y 1.377 0.0100 1.377 0.0100 +ED7 NAZ CAU DOUBLE y 1.314 0.0100 1.314 0.0100 +ED7 CAU NBI SINGLE y 1.353 0.0100 1.353 0.0100 +ED7 NBI CAB SINGLE n 1.456 0.0100 1.456 0.0100 +ED7 CAA HAA SINGLE n 1.092 0.0100 0.972 0.0144 +ED7 CAA HAAA SINGLE n 1.092 0.0100 0.972 0.0144 +ED7 CAA HAAB SINGLE n 1.092 0.0100 0.972 0.0144 +ED7 CAL HAL SINGLE n 1.085 0.0150 0.944 0.0143 +ED7 CAJ HAJ SINGLE n 1.085 0.0150 0.944 0.0180 +ED7 CAK HAK SINGLE n 1.085 0.0150 0.940 0.0185 +ED7 CAQ HAQ SINGLE n 1.085 0.0150 0.937 0.0168 +ED7 CAX HAX SINGLE n 1.092 0.0100 0.991 0.0200 +ED7 CAX HAXA SINGLE n 1.092 0.0100 0.991 0.0200 +ED7 CAM HAM SINGLE n 1.085 0.0150 0.944 0.0143 +ED7 CAH HAH SINGLE n 1.085 0.0150 0.944 0.0180 +ED7 CAG HAG SINGLE n 1.085 0.0150 0.944 0.0170 +ED7 CAI HAI SINGLE n 1.085 0.0150 0.944 0.0180 +ED7 CAN HAN SINGLE n 1.085 0.0150 0.944 0.0143 +ED7 CAW HAW SINGLE n 1.092 0.0100 0.981 0.0155 +ED7 CAW HAWA SINGLE n 1.092 0.0100 0.981 0.0155 +ED7 CAV HAV SINGLE n 1.092 0.0100 0.978 0.0140 +ED7 CAV HAVA SINGLE n 1.092 0.0100 0.978 0.0140 +ED7 CAR HAR SINGLE n 1.085 0.0150 0.942 0.0140 +ED7 CAO HAO SINGLE n 1.085 0.0150 0.944 0.0152 +ED7 CAP HAP SINGLE n 1.085 0.0150 0.944 0.0152 +ED7 CAS HAS SINGLE n 1.085 0.0150 0.942 0.0140 +ED7 CAY HAY SINGLE n 1.092 0.0100 0.970 0.0100 +ED7 CAY HAYA SINGLE n 1.092 0.0100 0.970 0.0100 +ED7 CAT HAT SINGLE n 1.085 0.0150 0.929 0.0143 +ED7 CAU HAU SINGLE n 1.085 0.0150 0.953 0.0200 +ED7 CAB HAB SINGLE n 1.092 0.0100 0.972 0.0165 +ED7 CAB HABA SINGLE n 1.092 0.0100 0.972 0.0165 +ED7 CAB HABB SINGLE n 1.092 0.0100 0.972 0.0165 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -171,122 +242,123 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ED7 CBA CAA HAA 109.582 1.50 -ED7 CBA CAA HAAA 109.582 1.50 -ED7 CBA CAA HAAB 109.582 1.50 -ED7 HAA CAA HAAA 109.348 1.50 -ED7 HAA CAA HAAB 109.348 1.50 -ED7 HAAA CAA HAAB 109.348 1.50 -ED7 CAA CBA CBF 123.723 1.50 -ED7 CAA CBA CAL 118.878 1.50 -ED7 CBF CBA CAL 117.399 1.50 -ED7 CBA CAL CAJ 121.589 1.50 -ED7 CBA CAL HAL 118.885 1.50 -ED7 CAJ CAL HAL 119.526 1.50 -ED7 CAL CAJ CAK 120.144 1.50 -ED7 CAL CAJ HAJ 119.883 1.50 -ED7 CAK CAJ HAJ 119.973 1.50 -ED7 CAJ CAK CAQ 120.280 1.50 -ED7 CAJ CAK HAK 119.961 1.50 -ED7 CAQ CAK HAK 119.759 1.50 -ED7 CAK CAQ CBF 119.943 1.50 -ED7 CAK CAQ HAQ 120.212 1.50 -ED7 CBF CAQ HAQ 119.843 1.50 -ED7 CBA CBF CAQ 120.648 1.50 -ED7 CBA CBF SBJ 120.274 1.96 -ED7 CAQ CBF SBJ 119.078 1.50 -ED7 CBF SBJ OAD 108.022 1.50 -ED7 CBF SBJ OAE 108.022 1.50 -ED7 CBF SBJ NBH 107.174 1.69 -ED7 OAD SBJ OAE 119.635 1.50 -ED7 OAD SBJ NBH 107.299 1.54 -ED7 OAE SBJ NBH 107.299 1.54 -ED7 SBJ NBH CAX 118.317 1.50 -ED7 SBJ NBH CAW 118.066 1.51 -ED7 CAX NBH CAW 116.994 1.50 -ED7 NBH CAX CBC 111.466 1.50 -ED7 NBH CAX HAX 109.180 1.50 -ED7 NBH CAX HAXA 109.180 1.50 -ED7 CBC CAX HAX 109.101 1.50 -ED7 CBC CAX HAXA 109.101 1.50 -ED7 HAX CAX HAXA 107.859 1.50 -ED7 CAX CBC CAM 120.710 1.50 -ED7 CAX CBC CAN 120.710 1.50 -ED7 CAM CBC CAN 118.580 1.50 -ED7 CBC CAM CAH 120.442 1.50 -ED7 CBC CAM HAM 119.742 1.50 -ED7 CAH CAM HAM 119.815 1.50 -ED7 CAM CAH CAG 120.273 1.50 -ED7 CAM CAH HAH 119.818 1.50 -ED7 CAG CAH HAH 119.909 1.50 -ED7 CAH CAG CAI 119.997 1.50 -ED7 CAH CAG HAG 119.998 1.50 -ED7 CAI CAG HAG 119.998 1.50 -ED7 CAG CAI CAN 120.273 1.50 -ED7 CAG CAI HAI 119.909 1.50 -ED7 CAN CAI HAI 119.818 1.50 -ED7 CBC CAN CAI 120.442 1.50 -ED7 CBC CAN HAN 119.742 1.50 -ED7 CAI CAN HAN 119.815 1.50 -ED7 NBH CAW CAV 112.826 2.32 -ED7 NBH CAW HAW 109.021 1.50 -ED7 NBH CAW HAWA 109.021 1.50 -ED7 CAV CAW HAW 109.201 1.50 -ED7 CAV CAW HAWA 109.201 1.50 -ED7 HAW CAW HAWA 107.973 1.50 -ED7 CAW CAV NBG 113.499 1.96 -ED7 CAW CAV HAV 109.260 1.50 -ED7 CAW CAV HAVA 109.260 1.50 -ED7 NBG CAV HAV 108.897 1.50 -ED7 NBG CAV HAVA 108.897 1.50 -ED7 HAV CAV HAVA 107.732 1.50 -ED7 CAV NBG CAY 117.450 1.50 -ED7 CAV NBG CBD 122.040 1.50 -ED7 CAY NBG CBD 120.510 1.50 -ED7 NBG CBD CAS 121.140 1.50 -ED7 NBG CBD CAR 121.140 1.50 -ED7 CAS CBD CAR 117.721 1.50 -ED7 CBD CAR CAO 120.984 1.50 -ED7 CBD CAR HAR 119.272 1.50 -ED7 CAO CAR HAR 119.744 1.50 -ED7 CAR CAO CBB 120.156 1.50 -ED7 CAR CAO HAO 119.541 1.50 -ED7 CBB CAO HAO 120.303 1.50 -ED7 CAO CBB CAP 120.000 1.50 -ED7 CAO CBB CAF 120.000 1.50 -ED7 CAP CBB CAF 120.000 1.50 -ED7 CBB CAF NAC 177.968 1.50 -ED7 CBB CAP CAS 120.156 1.50 -ED7 CBB CAP HAP 120.303 1.50 -ED7 CAS CAP HAP 119.541 1.50 -ED7 CBD CAS CAP 120.984 1.50 -ED7 CBD CAS HAS 119.272 1.50 -ED7 CAP CAS HAS 119.744 1.50 -ED7 NBG CAY CBE 112.347 2.26 -ED7 NBG CAY HAY 109.085 1.50 -ED7 NBG CAY HAYA 109.085 1.50 -ED7 CBE CAY HAY 108.975 1.50 -ED7 CBE CAY HAYA 108.975 1.50 -ED7 HAY CAY HAYA 107.774 1.50 -ED7 CAY CBE NBI 123.469 1.50 -ED7 CAY CBE CAT 129.001 2.99 -ED7 NBI CBE CAT 107.530 2.05 -ED7 CBE CAT NAZ 110.592 1.50 -ED7 CBE CAT HAT 125.213 1.50 -ED7 NAZ CAT HAT 124.195 2.11 -ED7 CAT NAZ CAU 104.800 1.50 -ED7 NAZ CAU NBI 113.063 1.50 -ED7 NAZ CAU HAU 124.087 1.50 -ED7 NBI CAU HAU 122.850 1.68 -ED7 CBE NBI CAU 108.641 1.96 -ED7 CBE NBI CAB 123.852 2.56 -ED7 CAU NBI CAB 124.795 3.00 -ED7 NBI CAB HAB 109.303 1.50 -ED7 NBI CAB HABA 109.303 1.50 -ED7 NBI CAB HABB 109.303 1.50 -ED7 HAB CAB HABA 109.448 1.52 -ED7 HAB CAB HABB 109.448 1.52 -ED7 HABA CAB HABB 109.448 1.52 +ED7 CBA CAA HAA 109.609 1.64 +ED7 CBA CAA HAAA 109.609 1.64 +ED7 CBA CAA HAAB 109.609 1.64 +ED7 HAA CAA HAAA 109.334 1.91 +ED7 HAA CAA HAAB 109.334 1.91 +ED7 HAAA CAA HAAB 109.334 1.91 +ED7 CAA CBA CBF 124.404 1.50 +ED7 CAA CBA CAL 119.682 1.50 +ED7 CBF CBA CAL 115.914 1.50 +ED7 CBA CAL CAJ 121.755 1.50 +ED7 CBA CAL HAL 118.820 1.80 +ED7 CAJ CAL HAL 119.425 1.50 +ED7 CAL CAJ CAK 120.483 1.50 +ED7 CAL CAJ HAJ 119.703 1.50 +ED7 CAK CAJ HAJ 119.814 1.50 +ED7 CAJ CAK CAQ 120.590 1.50 +ED7 CAJ CAK HAK 119.806 1.50 +ED7 CAQ CAK HAK 119.604 1.50 +ED7 CAK CAQ CBF 120.266 1.50 +ED7 CAK CAQ HAQ 120.046 1.50 +ED7 CBF CAQ HAQ 119.688 1.50 +ED7 CBA CBF CAQ 120.992 1.50 +ED7 CBA CBF SBJ 120.141 3.00 +ED7 CAQ CBF SBJ 118.867 1.50 +ED7 CBF SBJ OAD 107.997 1.50 +ED7 CBF SBJ OAE 107.997 1.50 +ED7 CBF SBJ NBH 106.736 3.00 +ED7 OAD SBJ OAE 119.811 1.50 +ED7 OAD SBJ NBH 107.270 1.74 +ED7 OAE SBJ NBH 107.270 1.74 +ED7 SBJ NBH CAX 118.913 3.00 +ED7 SBJ NBH CAW 117.863 3.00 +ED7 CAX NBH CAW 117.227 2.56 +ED7 NBH CAX CBC 111.763 2.10 +ED7 NBH CAX HAX 109.180 1.50 +ED7 NBH CAX HAXA 109.180 1.50 +ED7 CBC CAX HAX 109.105 1.50 +ED7 CBC CAX HAXA 109.105 1.50 +ED7 HAX CAX HAXA 107.793 1.50 +ED7 CAX CBC CAM 120.716 1.99 +ED7 CAX CBC CAN 120.716 1.99 +ED7 CAM CBC CAN 118.568 1.50 +ED7 CBC CAM CAH 120.461 1.50 +ED7 CBC CAM HAM 119.732 1.50 +ED7 CAH CAM HAM 119.807 1.50 +ED7 CAM CAH CAG 120.272 1.50 +ED7 CAM CAH HAH 119.809 1.50 +ED7 CAG CAH HAH 119.919 1.50 +ED7 CAH CAG CAI 119.965 1.50 +ED7 CAH CAG HAG 120.018 1.50 +ED7 CAI CAG HAG 120.018 1.50 +ED7 CAG CAI CAN 120.272 1.50 +ED7 CAG CAI HAI 119.919 1.50 +ED7 CAN CAI HAI 119.809 1.50 +ED7 CBC CAN CAI 120.461 1.50 +ED7 CBC CAN HAN 119.732 1.50 +ED7 CAI CAN HAN 119.807 1.50 +ED7 NBH CAW CAV 112.798 3.00 +ED7 NBH CAW HAW 108.804 1.50 +ED7 NBH CAW HAWA 108.804 1.50 +ED7 CAV CAW HAW 109.275 1.50 +ED7 CAV CAW HAWA 109.275 1.50 +ED7 HAW CAW HAWA 108.229 1.50 +ED7 CAW CAV NBG 113.320 3.00 +ED7 CAW CAV HAV 109.366 1.50 +ED7 CAW CAV HAVA 109.366 1.50 +ED7 NBG CAV HAV 108.965 1.50 +ED7 NBG CAV HAVA 108.965 1.50 +ED7 HAV CAV HAVA 108.199 1.50 +ED7 CAV NBG CAY 116.653 3.00 +ED7 CAV NBG CBD 122.485 1.71 +ED7 CAY NBG CBD 120.862 1.86 +ED7 NBG CBD CAS 121.218 1.50 +ED7 NBG CBD CAR 121.218 1.50 +ED7 CAS CBD CAR 117.563 2.01 +ED7 CBD CAR CAO 120.914 1.50 +ED7 CBD CAR HAR 119.298 1.50 +ED7 CAO CAR HAR 119.788 1.50 +ED7 CAR CAO CBB 120.351 1.50 +ED7 CAR CAO HAO 119.464 1.50 +ED7 CBB CAO HAO 120.185 1.50 +ED7 CAO CBB CAP 119.907 1.50 +ED7 CAO CBB CAF 120.046 1.50 +ED7 CAP CBB CAF 120.046 1.50 +ED7 CBB CAF NAC 180.000 3.00 +ED7 CBB CAP CAS 120.351 1.50 +ED7 CBB CAP HAP 120.185 1.50 +ED7 CAS CAP HAP 119.464 1.50 +ED7 CBD CAS CAP 120.914 1.50 +ED7 CBD CAS HAS 119.298 1.50 +ED7 CAP CAS HAS 119.788 1.50 +ED7 NBG CAY CBE 112.034 3.00 +ED7 NBG CAY HAY 108.988 1.50 +ED7 NBG CAY HAYA 108.988 1.50 +ED7 CBE CAY HAY 109.019 1.50 +ED7 CBE CAY HAYA 109.019 1.50 +ED7 HAY CAY HAYA 107.857 1.50 +ED7 CAY CBE NBI 124.240 1.50 +ED7 CAY CBE CAT 129.952 3.00 +ED7 NBI CBE CAT 105.808 1.50 +ED7 CBE CAT NAZ 109.861 2.34 +ED7 CBE CAT HAT 125.190 1.50 +ED7 NAZ CAT HAT 124.950 3.00 +ED7 CAT NAZ CAU 104.663 1.50 +ED7 NAZ CAU NBI 112.345 1.50 +ED7 NAZ CAU HAU 124.440 2.31 +ED7 NBI CAU HAU 123.215 1.50 +ED7 CBE NBI CAU 107.323 1.50 +ED7 CBE NBI CAB 126.525 1.50 +ED7 CAU NBI CAB 126.152 2.62 +ED7 NBI CAB HAB 109.456 1.50 +ED7 NBI CAB HABA 109.456 1.50 +ED7 NBI CAB HABB 109.456 1.50 +ED7 HAB CAB HABA 109.457 2.81 +ED7 HAB CAB HABB 109.457 2.81 +ED7 HABA CAB HABB 109.457 2.81 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -297,42 +369,42 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ED7 sp2_sp3_1 CBF CBA CAA HAA 150.000 10.0 6 -ED7 sp3_sp3_7 CBC CAX NBH SBJ 180.000 10.0 3 -ED7 sp3_sp3_13 CAV CAW NBH SBJ 180.000 10.0 3 -ED7 sp2_sp3_14 CAM CBC CAX NBH -90.000 10.0 6 -ED7 const_sp2_sp2_2 CAH CAM CBC CAX 180.000 5.0 2 -ED7 const_78 CAI CAN CBC CAX 180.000 10.0 2 -ED7 const_sp2_sp2_5 CAG CAH CAM CBC 0.000 5.0 2 -ED7 const_sp2_sp2_9 CAI CAG CAH CAM 0.000 5.0 2 -ED7 const_13 CAH CAG CAI CAN 0.000 10.0 2 -ED7 const_17 CAG CAI CAN CBC 0.000 10.0 2 -ED7 sp3_sp3_19 NBG CAV CAW NBH 180.000 10.0 3 -ED7 sp2_sp3_20 CAY NBG CAV CAW 120.000 10.0 6 -ED7 const_74 CAJ CAL CBA CAA 180.000 10.0 2 -ED7 const_24 CAA CBA CBF SBJ 0.000 10.0 2 -ED7 sp2_sp2_1 CAS CBD NBG CAV 180.000 5.0 2 -ED7 sp2_sp3_26 CAV NBG CAY CBE 120.000 10.0 6 -ED7 const_82 CAO CAR CBD NBG 180.000 10.0 2 -ED7 const_42 CAP CAS CBD NBG 180.000 10.0 2 -ED7 const_57 CBB CAO CAR CBD 0.000 10.0 2 -ED7 const_54 CAR CAO CBB CAF 180.000 10.0 2 -ED7 other_tor_1 NAC CAF CBB CAO 90.000 10.0 1 -ED7 const_50 CAS CAP CBB CAF 180.000 10.0 2 -ED7 const_45 CBB CAP CAS CBD 0.000 10.0 2 -ED7 sp2_sp3_32 NBI CBE CAY NBG -90.000 10.0 6 -ED7 const_37 CAK CAJ CAL CBA 0.000 10.0 2 -ED7 const_86 NAZ CAT CBE CAY 180.000 10.0 2 -ED7 const_64 CAY CBE NBI CAB 0.000 10.0 2 -ED7 const_71 CBE CAT NAZ CAU 0.000 10.0 2 -ED7 const_69 NBI CAU NAZ CAT 0.000 10.0 2 -ED7 const_66 NAZ CAU NBI CAB 180.000 10.0 2 -ED7 sp2_sp3_37 CBE NBI CAB HAB 150.000 10.0 6 -ED7 const_33 CAL CAJ CAK CAQ 0.000 10.0 2 -ED7 const_29 CAJ CAK CAQ CBF 0.000 10.0 2 -ED7 const_26 CAK CAQ CBF SBJ 180.000 10.0 2 -ED7 sp2_sp3_7 CBA CBF SBJ OAD 150.000 10.0 6 -ED7 sp3_sp3_2 CAX NBH SBJ OAD -60.000 10.0 3 +ED7 sp2_sp3_1 CBF CBA CAA HAA 150.000 20.0 6 +ED7 sp3_sp3_1 CBC CAX NBH SBJ -60.000 10.0 3 +ED7 sp3_sp3_2 CAV CAW NBH SBJ 180.000 10.0 3 +ED7 sp2_sp3_2 CAM CBC CAX NBH -90.000 20.0 6 +ED7 const_0 CAH CAM CBC CAX 180.000 0.0 1 +ED7 const_1 CAI CAN CBC CAX 180.000 0.0 1 +ED7 const_2 CAG CAH CAM CBC 0.000 0.0 1 +ED7 const_3 CAI CAG CAH CAM 0.000 0.0 1 +ED7 const_4 CAH CAG CAI CAN 0.000 0.0 1 +ED7 const_5 CAG CAI CAN CBC 0.000 0.0 1 +ED7 sp3_sp3_3 NBG CAV CAW NBH 180.000 10.0 3 +ED7 sp2_sp3_3 CAY NBG CAV CAW 120.000 20.0 6 +ED7 const_6 CAJ CAL CBA CAA 180.000 0.0 1 +ED7 const_7 CAA CBA CBF SBJ 0.000 0.0 1 +ED7 sp2_sp2_1 CAS CBD NBG CAV 180.000 5.0 2 +ED7 sp2_sp3_4 CAV NBG CAY CBE 120.000 20.0 6 +ED7 const_8 CAO CAR CBD NBG 180.000 0.0 1 +ED7 const_9 CAP CAS CBD NBG 180.000 0.0 1 +ED7 const_10 CBB CAO CAR CBD 0.000 0.0 1 +ED7 const_11 CAR CAO CBB CAF 180.000 0.0 1 +ED7 const_12 CAS CAP CBB CAF 180.000 0.0 1 +ED7 const_13 CBB CAP CAS CBD 0.000 0.0 1 +ED7 sp2_sp3_5 NBI CBE CAY NBG -90.000 20.0 6 +ED7 const_14 CAK CAJ CAL CBA 0.000 0.0 1 +ED7 const_15 NAZ CAT CBE CAY 180.000 0.0 1 +ED7 const_16 CAY CBE NBI CAB 0.000 0.0 1 +ED7 const_17 CBE CAT NAZ CAU 0.000 0.0 1 +ED7 const_18 NBI CAU NAZ CAT 0.000 0.0 1 +ED7 const_19 NAZ CAU NBI CAB 180.000 0.0 1 +ED7 sp2_sp3_6 CBE NBI CAB HAB 150.000 20.0 6 +ED7 const_20 CAL CAJ CAK CAQ 0.000 0.0 1 +ED7 const_21 CAJ CAK CAQ CBF 0.000 0.0 1 +ED7 const_22 CAK CAQ CBF SBJ 180.000 0.0 1 +ED7 sp2_sp3_7 CBA CBF SBJ OAD 150.000 20.0 6 +ED7 sp3_sp3_4 CAX NBH SBJ OAD -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -341,81 +413,113 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -ED7 chir_1 SBJ OAD OAE NBH both -ED7 chir_2 NBH SBJ CAW CAX positive +ED7 chir_1 SBJ OAD OAE NBH both +ED7 chir_2 NBH SBJ CAW CAX both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ED7 plan-1 CAG 0.020 -ED7 plan-1 CAH 0.020 -ED7 plan-1 CAI 0.020 -ED7 plan-1 CAM 0.020 -ED7 plan-1 CAN 0.020 -ED7 plan-1 CAX 0.020 -ED7 plan-1 CBC 0.020 -ED7 plan-1 HAG 0.020 -ED7 plan-1 HAH 0.020 -ED7 plan-1 HAI 0.020 -ED7 plan-1 HAM 0.020 -ED7 plan-1 HAN 0.020 -ED7 plan-2 CAA 0.020 -ED7 plan-2 CAJ 0.020 -ED7 plan-2 CAK 0.020 -ED7 plan-2 CAL 0.020 -ED7 plan-2 CAQ 0.020 -ED7 plan-2 CBA 0.020 -ED7 plan-2 CBF 0.020 -ED7 plan-2 HAJ 0.020 -ED7 plan-2 HAK 0.020 -ED7 plan-2 HAL 0.020 -ED7 plan-2 HAQ 0.020 -ED7 plan-2 SBJ 0.020 -ED7 plan-3 CAF 0.020 -ED7 plan-3 CAO 0.020 -ED7 plan-3 CAP 0.020 -ED7 plan-3 CAR 0.020 -ED7 plan-3 CAS 0.020 -ED7 plan-3 CBB 0.020 -ED7 plan-3 CBD 0.020 -ED7 plan-3 HAO 0.020 -ED7 plan-3 HAP 0.020 -ED7 plan-3 HAR 0.020 -ED7 plan-3 HAS 0.020 -ED7 plan-3 NBG 0.020 -ED7 plan-4 CAB 0.020 -ED7 plan-4 CAT 0.020 -ED7 plan-4 CAU 0.020 -ED7 plan-4 CAY 0.020 -ED7 plan-4 CBE 0.020 -ED7 plan-4 HAT 0.020 -ED7 plan-4 HAU 0.020 -ED7 plan-4 NAZ 0.020 -ED7 plan-4 NBI 0.020 -ED7 plan-5 CAV 0.020 -ED7 plan-5 CAY 0.020 -ED7 plan-5 CBD 0.020 -ED7 plan-5 NBG 0.020 +ED7 plan-1 CAG 0.020 +ED7 plan-1 CAH 0.020 +ED7 plan-1 CAI 0.020 +ED7 plan-1 CAM 0.020 +ED7 plan-1 CAN 0.020 +ED7 plan-1 CAX 0.020 +ED7 plan-1 CBC 0.020 +ED7 plan-1 HAG 0.020 +ED7 plan-1 HAH 0.020 +ED7 plan-1 HAI 0.020 +ED7 plan-1 HAM 0.020 +ED7 plan-1 HAN 0.020 +ED7 plan-2 CAA 0.020 +ED7 plan-2 CAJ 0.020 +ED7 plan-2 CAK 0.020 +ED7 plan-2 CAL 0.020 +ED7 plan-2 CAQ 0.020 +ED7 plan-2 CBA 0.020 +ED7 plan-2 CBF 0.020 +ED7 plan-2 HAJ 0.020 +ED7 plan-2 HAK 0.020 +ED7 plan-2 HAL 0.020 +ED7 plan-2 HAQ 0.020 +ED7 plan-2 SBJ 0.020 +ED7 plan-3 CAF 0.020 +ED7 plan-3 CAO 0.020 +ED7 plan-3 CAP 0.020 +ED7 plan-3 CAR 0.020 +ED7 plan-3 CAS 0.020 +ED7 plan-3 CBB 0.020 +ED7 plan-3 CBD 0.020 +ED7 plan-3 HAO 0.020 +ED7 plan-3 HAP 0.020 +ED7 plan-3 HAR 0.020 +ED7 plan-3 HAS 0.020 +ED7 plan-3 NBG 0.020 +ED7 plan-4 CAB 0.020 +ED7 plan-4 CAT 0.020 +ED7 plan-4 CAU 0.020 +ED7 plan-4 CAY 0.020 +ED7 plan-4 CBE 0.020 +ED7 plan-4 HAT 0.020 +ED7 plan-4 HAU 0.020 +ED7 plan-4 NAZ 0.020 +ED7 plan-4 NBI 0.020 +ED7 plan-5 CAV 0.020 +ED7 plan-5 CAY 0.020 +ED7 plan-5 CBD 0.020 +ED7 plan-5 NBG 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ED7 ring-1 CBC YES +ED7 ring-1 CAM YES +ED7 ring-1 CAH YES +ED7 ring-1 CAG YES +ED7 ring-1 CAI YES +ED7 ring-1 CAN YES +ED7 ring-2 CBA YES +ED7 ring-2 CAL YES +ED7 ring-2 CAJ YES +ED7 ring-2 CAK YES +ED7 ring-2 CAQ YES +ED7 ring-2 CBF YES +ED7 ring-3 CBD YES +ED7 ring-3 CAR YES +ED7 ring-3 CAO YES +ED7 ring-3 CBB YES +ED7 ring-3 CAP YES +ED7 ring-3 CAS YES +ED7 ring-4 CBE YES +ED7 ring-4 CAT YES +ED7 ring-4 NAZ YES +ED7 ring-4 CAU YES +ED7 ring-4 NBI YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -ED7 SMILES ACDLabs 10.04 N#Cc4ccc(N(CCN(Cc1ccccc1)S(=O)(=O)c2ccccc2C)Cc3cncn3C)cc4 -ED7 SMILES_CANONICAL CACTVS 3.341 Cn1cncc1CN(CCN(Cc2ccccc2)[S](=O)(=O)c3ccccc3C)c4ccc(cc4)C#N -ED7 SMILES CACTVS 3.341 Cn1cncc1CN(CCN(Cc2ccccc2)[S](=O)(=O)c3ccccc3C)c4ccc(cc4)C#N -ED7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccccc1S(=O)(=O)[N@](CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4 -ED7 SMILES "OpenEye OEToolkits" 1.5.0 Cc1ccccc1S(=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4 -ED7 InChI InChI 1.03 InChI=1S/C28H29N5O2S/c1-23-8-6-7-11-28(23)36(34,35)33(20-25-9-4-3-5-10-25)17-16-32(21-27-19-30-22-31(27)2)26-14-12-24(18-29)13-15-26/h3-15,19,22H,16-17,20-21H2,1-2H3 -ED7 InChIKey InChI 1.03 OERKOZXSGCATSB-UHFFFAOYSA-N +ED7 SMILES ACDLabs 10.04 "N#Cc4ccc(N(CCN(Cc1ccccc1)S(=O)(=O)c2ccccc2C)Cc3cncn3C)cc4" +ED7 SMILES_CANONICAL CACTVS 3.341 "Cn1cncc1CN(CCN(Cc2ccccc2)[S](=O)(=O)c3ccccc3C)c4ccc(cc4)C#N" +ED7 SMILES CACTVS 3.341 "Cn1cncc1CN(CCN(Cc2ccccc2)[S](=O)(=O)c3ccccc3C)c4ccc(cc4)C#N" +ED7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccccc1S(=O)(=O)[N@](CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4" +ED7 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccccc1S(=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4" +ED7 InChI InChI 1.03 "InChI=1S/C28H29N5O2S/c1-23-8-6-7-11-28(23)36(34,35)33(20-25-9-4-3-5-10-25)17-16-32(21-27-19-30-22-31(27)2)26-14-12-24(18-29)13-15-26/h3-15,19,22H,16-17,20-21H2,1-2H3" +ED7 InChIKey InChI 1.03 OERKOZXSGCATSB-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ED7 acedrg 243 "dictionary generator" -ED7 acedrg_database 11 "data source" -ED7 rdkit 2017.03.2 "Chemoinformatics tool" -ED7 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ED7 acedrg 326 "dictionary generator" +ED7 acedrg_database 12 "data source" +ED7 rdkit 2023.03.3 "Chemoinformatics tool" +ED7 servalcat 0.4.120 'optimization tool' diff --git a/e/EDU.cif b/e/EDU.cif index 502ac0697..9f669e7ed 100644 --- a/e/EDU.cif +++ b/e/EDU.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,90 +7,127 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -EDU EDU "2'-deoxy-5-ethynyluridine" NON-POLYMER 30 18 . -# +EDU EDU "2'-deoxy-5-ethynyluridine" NON-POLYMER 30 18 . + data_comp_EDU -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -EDU O01 O OH1 0 50.019 23.646 52.899 -EDU C03 C CH2 0 50.745 24.862 53.008 -EDU C06 C CH1 0 50.128 25.784 54.034 -EDU O08 O O2 0 48.803 26.166 53.599 -EDU C09 C CH1 0 49.976 25.175 55.430 -EDU O10 O OH1 0 50.363 26.100 56.444 -EDU C13 C CH2 0 48.488 24.865 55.525 -EDU C16 C CH1 0 47.863 25.934 54.639 -EDU N18 N NR6 0 46.563 25.542 54.014 -EDU C19 C CR6 0 45.401 26.214 54.388 -EDU O20 O O 0 45.380 27.124 55.209 -EDU N21 N NR6 0 44.247 25.791 53.766 -EDU C23 C CR6 0 44.132 24.786 52.831 -EDU O24 O O 0 43.018 24.518 52.359 -EDU C25 C CR6 0 45.356 24.118 52.477 -EDU C26 C CR16 0 46.540 24.517 53.082 -EDU C28 C CSP 0 45.357 23.052 51.511 -EDU C29 C CSP 0 45.361 22.153 50.752 -EDU H1 H H 0 50.275 23.232 52.205 -EDU H2 H H 0 50.757 25.311 52.135 -EDU H3 H H 0 51.671 24.665 53.264 -EDU H4 H H 0 50.683 26.598 54.098 -EDU H5 H H 0 50.506 24.344 55.505 -EDU H6 H H 0 49.934 26.827 56.355 -EDU H7 H H 0 48.167 24.941 56.450 -EDU H8 H H 0 48.291 23.963 55.194 -EDU H9 H H 0 47.754 26.770 55.164 -EDU H10 H H 0 43.502 26.219 54.002 -EDU H11 H H 0 47.345 24.092 52.865 -EDU H12 H H 0 45.406 21.418 50.167 +EDU O01 O01 O OH1 0 50.040 23.580 52.821 +EDU C03 C03 C CH2 0 50.844 24.723 53.067 +EDU C06 C06 C CH1 0 50.183 25.716 54.001 +EDU O08 O08 O O2 0 48.870 26.040 53.484 +EDU C09 C09 C CH1 0 49.985 25.265 55.462 +EDU O10 O10 O OH1 0 50.439 26.280 56.358 +EDU C13 C13 C CH2 0 48.478 25.062 55.587 +EDU C16 C16 C CH1 0 47.896 25.993 54.520 +EDU N18 N18 N NH0 0 46.588 25.536 53.949 +EDU C19 C19 C CR6 0 45.428 26.100 54.458 +EDU O20 O20 O O 0 45.421 26.951 55.334 +EDU N21 N21 N NH1 0 44.260 25.637 53.902 +EDU C23 C23 C CR6 0 44.129 24.685 52.914 +EDU O24 O24 O O 0 43.008 24.372 52.515 +EDU C25 C25 C CR6 0 45.325 24.145 52.442 +EDU C26 C26 C CR16 0 46.535 24.581 52.974 +EDU C28 C28 C CSP 0 45.257 23.146 51.411 +EDU C29 C29 C CSP 0 45.202 22.330 50.567 +EDU H1 H1 H H 0 50.452 23.061 52.296 +EDU H2 H2 H H 0 51.036 25.168 52.217 +EDU H3 H3 H H 0 51.701 24.437 53.447 +EDU H4 H4 H H 0 50.725 26.545 54.001 +EDU H5 H5 H H 0 50.466 24.415 55.641 +EDU H6 H6 H H 0 50.456 25.982 57.145 +EDU H7 H7 H H 0 48.235 24.139 55.414 +EDU H8 H8 H H 0 48.165 25.309 56.472 +EDU H9 H9 H H 0 47.795 26.909 54.898 +EDU H10 H10 H H 0 43.519 25.995 54.218 +EDU H11 H11 H H 0 47.345 24.210 52.651 +EDU H12 H12 H H 0 45.157 21.675 49.891 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +EDU O01 O(CC[5]HH)(H) +EDU C03 C(C[5]C[5]O[5]H)(OH)(H)2 +EDU C06 C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>} +EDU O08 O[5](C[5]N[6a]C[5]H)(C[5]C[5]CH){1|O<2>,2|C<3>,3|H<1>} +EDU C09 C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +EDU O10 O(C[5]C[5]2H)(H) +EDU C13 C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(H)2{1|C<4>,1|H<1>,2|C<3>} +EDU C16 C[5](N[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>} +EDU N18 N[6a](C[5]C[5]O[5]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<2>,1|C<3>,2|C<4>,3|H<1>} +EDU C19 C[6a](N[6a]C[6a]C[5])(N[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>} +EDU O20 O(C[6a]N[6a]2) +EDU N21 N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<2>,1|C<3>,1|C<4>} +EDU C23 C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +EDU O24 O(C[6a]C[6a]N[6a]) +EDU C25 C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CC){1|C<3>,1|C<4>,1|H<1>} +EDU C26 C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|O<1>} +EDU C28 C(C[6a]C[6a]2)(CH) +EDU C29 C(CC[6a])(H) +EDU H1 H(OC) +EDU H2 H(CC[5]HO) +EDU H3 H(CC[5]HO) +EDU H4 H(C[5]C[5]O[5]C) +EDU H5 H(C[5]C[5]2O) +EDU H6 H(OC[5]) +EDU H7 H(C[5]C[5]2H) +EDU H8 H(C[5]C[5]2H) +EDU H9 H(C[5]N[6a]C[5]O[5]) +EDU H10 H(N[6a]C[6a]2) +EDU H11 H(C[6a]C[6a]N[6a]) +EDU H12 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -EDU C28 C29 TRIPLE n 1.177 0.0147 1.177 0.0147 -EDU C25 C28 SINGLE n 1.438 0.0113 1.438 0.0113 -EDU C23 O24 DOUBLE n 1.239 0.0100 1.239 0.0100 -EDU C23 C25 SINGLE y 1.439 0.0100 1.439 0.0100 -EDU C25 C26 DOUBLE y 1.385 0.0118 1.385 0.0118 -EDU N21 C23 SINGLE y 1.376 0.0151 1.376 0.0151 -EDU O01 C03 SINGLE n 1.421 0.0131 1.421 0.0131 -EDU C03 C06 SINGLE n 1.511 0.0103 1.511 0.0103 -EDU N18 C26 SINGLE y 1.378 0.0100 1.378 0.0100 -EDU C06 O08 SINGLE n 1.445 0.0100 1.445 0.0100 -EDU O08 C16 SINGLE n 1.422 0.0100 1.422 0.0100 -EDU C19 N21 SINGLE y 1.373 0.0100 1.373 0.0100 -EDU C06 C09 SINGLE n 1.526 0.0115 1.526 0.0115 -EDU N18 C19 SINGLE y 1.381 0.0100 1.381 0.0100 -EDU C16 N18 SINGLE n 1.476 0.0163 1.476 0.0163 -EDU C19 O20 DOUBLE n 1.224 0.0111 1.224 0.0111 -EDU C13 C16 SINGLE n 1.523 0.0130 1.523 0.0130 -EDU C09 C13 SINGLE n 1.522 0.0100 1.522 0.0100 -EDU C09 O10 SINGLE n 1.424 0.0100 1.424 0.0100 -EDU O01 H1 SINGLE n 0.970 0.0120 0.848 0.0200 -EDU C03 H2 SINGLE n 1.089 0.0100 0.981 0.0200 -EDU C03 H3 SINGLE n 1.089 0.0100 0.981 0.0200 -EDU C06 H4 SINGLE n 1.089 0.0100 0.987 0.0170 -EDU C09 H5 SINGLE n 1.089 0.0100 0.988 0.0189 -EDU O10 H6 SINGLE n 0.970 0.0120 0.849 0.0200 -EDU C13 H7 SINGLE n 1.089 0.0100 0.982 0.0200 -EDU C13 H8 SINGLE n 1.089 0.0100 0.982 0.0200 -EDU C16 H9 SINGLE n 1.089 0.0100 0.996 0.0200 -EDU N21 H10 SINGLE n 1.016 0.0100 0.889 0.0200 -EDU C26 H11 SINGLE n 1.082 0.0130 0.935 0.0116 -EDU C29 H12 SINGLE n 1.048 0.0100 0.940 0.0200 +EDU C28 C29 TRIPLE n 1.175 0.0200 1.175 0.0200 +EDU C25 C28 SINGLE n 1.437 0.0100 1.437 0.0100 +EDU C23 O24 DOUBLE n 1.231 0.0101 1.231 0.0101 +EDU C23 C25 SINGLE y 1.400 0.0148 1.400 0.0148 +EDU C25 C26 DOUBLE y 1.392 0.0151 1.392 0.0151 +EDU N21 C23 SINGLE y 1.381 0.0100 1.381 0.0100 +EDU O01 C03 SINGLE n 1.418 0.0110 1.418 0.0110 +EDU C03 C06 SINGLE n 1.511 0.0100 1.511 0.0100 +EDU N18 C26 SINGLE y 1.360 0.0100 1.360 0.0100 +EDU C06 O08 SINGLE n 1.445 0.0100 1.445 0.0100 +EDU O08 C16 SINGLE n 1.422 0.0100 1.422 0.0100 +EDU C19 N21 SINGLE y 1.374 0.0100 1.374 0.0100 +EDU C06 C09 SINGLE n 1.530 0.0119 1.530 0.0119 +EDU N18 C19 SINGLE y 1.381 0.0100 1.381 0.0100 +EDU C16 N18 SINGLE n 1.478 0.0148 1.478 0.0148 +EDU C19 O20 DOUBLE n 1.221 0.0100 1.221 0.0100 +EDU C13 C16 SINGLE n 1.532 0.0100 1.532 0.0100 +EDU C09 C13 SINGLE n 1.523 0.0101 1.523 0.0101 +EDU C09 O10 SINGLE n 1.425 0.0128 1.425 0.0128 +EDU O01 H1 SINGLE n 0.972 0.0180 0.846 0.0200 +EDU C03 H2 SINGLE n 1.092 0.0100 0.979 0.0200 +EDU C03 H3 SINGLE n 1.092 0.0100 0.979 0.0200 +EDU C06 H4 SINGLE n 1.092 0.0100 0.990 0.0200 +EDU C09 H5 SINGLE n 1.092 0.0100 0.991 0.0181 +EDU O10 H6 SINGLE n 0.972 0.0180 0.839 0.0200 +EDU C13 H7 SINGLE n 1.092 0.0100 0.970 0.0100 +EDU C13 H8 SINGLE n 1.092 0.0100 0.970 0.0100 +EDU C16 H9 SINGLE n 1.092 0.0100 0.996 0.0200 +EDU N21 H10 SINGLE n 1.013 0.0120 0.881 0.0200 +EDU C26 H11 SINGLE n 1.085 0.0150 0.949 0.0200 +EDU C29 H12 SINGLE n 1.044 0.0220 0.943 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -99,59 +135,60 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -EDU C03 O01 H1 109.007 3.00 -EDU O01 C03 C06 111.279 1.98 -EDU O01 C03 H2 109.280 1.50 -EDU O01 C03 H3 109.280 1.50 -EDU C06 C03 H2 109.326 2.00 -EDU C06 C03 H3 109.326 2.00 -EDU H2 C03 H3 108.248 2.26 -EDU C03 C06 O08 109.573 1.50 -EDU C03 C06 C09 114.759 1.50 -EDU C03 C06 H4 109.037 1.87 -EDU O08 C06 C09 105.770 1.50 -EDU O08 C06 H4 108.698 1.50 -EDU C09 C06 H4 109.069 1.50 -EDU C06 O08 C16 109.692 1.50 -EDU C06 C09 C13 102.800 1.50 -EDU C06 C09 O10 110.527 2.37 -EDU C06 C09 H5 110.775 1.50 -EDU C13 C09 O10 110.636 2.59 -EDU C13 C09 H5 110.862 1.50 -EDU O10 C09 H5 110.713 1.50 -EDU C09 O10 H6 109.026 2.38 -EDU C16 C13 C09 102.834 1.50 -EDU C16 C13 H7 111.187 1.50 -EDU C16 C13 H8 111.187 1.50 -EDU C09 C13 H7 111.310 1.50 -EDU C09 C13 H8 111.310 1.50 -EDU H7 C13 H8 108.952 1.50 -EDU O08 C16 N18 107.584 1.50 -EDU O08 C16 C13 106.308 1.50 -EDU O08 C16 H9 109.550 1.50 -EDU N18 C16 C13 114.268 1.50 -EDU N18 C16 H9 109.342 1.50 -EDU C13 C16 H9 109.741 1.50 -EDU C26 N18 C19 121.143 1.50 -EDU C26 N18 C16 120.542 1.50 -EDU C19 N18 C16 118.315 1.50 -EDU N21 C19 N18 114.685 1.50 -EDU N21 C19 O20 122.392 1.50 -EDU N18 C19 O20 122.923 1.50 -EDU C23 N21 C19 127.005 1.50 -EDU C23 N21 H10 117.361 1.81 -EDU C19 N21 H10 115.634 1.79 -EDU O24 C23 C25 123.755 1.50 -EDU O24 C23 N21 118.455 1.50 -EDU C25 C23 N21 117.790 2.25 -EDU C28 C25 C23 120.070 1.50 -EDU C28 C25 C26 120.070 1.50 -EDU C23 C25 C26 119.860 1.50 -EDU C25 C26 N18 119.516 3.00 -EDU C25 C26 H11 121.165 1.50 -EDU N18 C26 H11 119.319 1.56 -EDU C29 C28 C25 178.016 1.50 -EDU C28 C29 H12 178.126 3.00 +EDU C03 O01 H1 109.004 3.00 +EDU O01 C03 C06 111.425 3.00 +EDU O01 C03 H2 109.289 1.50 +EDU O01 C03 H3 109.289 1.50 +EDU C06 C03 H2 109.295 2.17 +EDU C06 C03 H3 109.295 2.17 +EDU H2 C03 H3 108.243 3.00 +EDU C03 C06 O08 109.544 1.50 +EDU C03 C06 C09 114.734 2.52 +EDU C03 C06 H4 108.980 1.50 +EDU O08 C06 C09 105.546 1.50 +EDU O08 C06 H4 108.778 1.50 +EDU C09 C06 H4 109.033 1.50 +EDU C06 O08 C16 109.881 1.50 +EDU C06 C09 C13 102.581 1.50 +EDU C06 C09 O10 110.611 3.00 +EDU C06 C09 H5 110.734 1.65 +EDU C13 C09 O10 110.452 3.00 +EDU C13 C09 H5 110.938 1.50 +EDU O10 C09 H5 110.786 1.88 +EDU C09 O10 H6 108.690 3.00 +EDU C16 C13 C09 102.658 2.13 +EDU C16 C13 H7 111.181 1.50 +EDU C16 C13 H8 111.181 1.50 +EDU C09 C13 H7 111.287 1.86 +EDU C09 C13 H8 111.287 1.86 +EDU H7 C13 H8 109.095 1.50 +EDU O08 C16 N18 107.769 1.50 +EDU O08 C16 C13 106.263 1.50 +EDU O08 C16 H9 109.467 1.50 +EDU N18 C16 C13 114.169 1.50 +EDU N18 C16 H9 109.124 1.71 +EDU C13 C16 H9 109.883 1.50 +EDU C26 N18 C19 121.289 1.50 +EDU C26 N18 C16 120.787 1.69 +EDU C19 N18 C16 117.925 1.50 +EDU N21 C19 N18 114.617 1.50 +EDU N21 C19 O20 122.367 1.50 +EDU N18 C19 O20 123.015 1.50 +EDU C23 N21 C19 127.135 1.50 +EDU C23 N21 H10 117.262 3.00 +EDU C19 N21 H10 115.603 3.00 +EDU O24 C23 C25 124.666 1.50 +EDU O24 C23 N21 119.294 1.50 +EDU C25 C23 N21 116.040 1.50 +EDU C28 C25 C23 118.015 1.50 +EDU C28 C25 C26 122.105 1.50 +EDU C23 C25 C26 119.880 1.78 +EDU C25 C26 N18 121.039 1.50 +EDU C25 C26 H11 120.054 1.50 +EDU N18 C26 H11 118.907 1.83 +EDU C29 C28 C25 180.000 3.00 +EDU C28 C29 H12 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -162,23 +199,22 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -EDU sp3_sp3_25 C06 C03 O01 H1 180.000 10.0 3 -EDU const_15 O24 C23 N21 C19 180.000 10.0 2 -EDU const_12 O24 C23 C25 C28 0.000 10.0 2 -EDU const_sp2_sp2_7 C28 C25 C26 N18 180.000 5.0 2 -EDU other_tor_2 C29 C28 C25 C23 90.000 10.0 1 -EDU other_tor_1 C25 C28 C29 H12 180.000 10.0 1 -EDU sp3_sp3_28 O01 C03 C06 O08 180.000 10.0 3 -EDU sp3_sp3_2 C03 C06 O08 C16 -60.000 10.0 3 -EDU sp3_sp3_41 C03 C06 C09 O10 180.000 10.0 3 -EDU sp3_sp3_5 N18 C16 O08 C06 180.000 10.0 3 -EDU sp3_sp3_46 C06 C09 O10 H6 180.000 10.0 3 -EDU sp3_sp3_19 O10 C09 C13 C16 180.000 10.0 3 -EDU sp3_sp3_7 C09 C13 C16 O08 60.000 10.0 3 -EDU sp2_sp3_1 C26 N18 C16 O08 150.000 10.0 6 -EDU const_sp2_sp2_1 C25 C26 N18 C19 0.000 5.0 2 -EDU const_23 O20 C19 N18 C26 180.000 10.0 2 -EDU const_19 O20 C19 N21 C23 180.000 10.0 2 +EDU sp3_sp3_1 C06 C03 O01 H1 180.000 10.0 3 +EDU const_0 O24 C23 N21 C19 180.000 0.0 1 +EDU const_1 O24 C23 C25 C28 0.000 0.0 1 +EDU const_2 C28 C25 C26 N18 180.000 0.0 1 +EDU sp3_sp3_2 O01 C03 C06 O08 180.000 10.0 3 +EDU sp3_sp3_3 C03 C06 O08 C16 -60.000 10.0 3 +EDU sp3_sp3_4 C03 C06 C09 O10 180.000 10.0 3 +EDU sp3_sp3_5 N18 C16 O08 C06 180.000 10.0 3 +EDU sp3_sp3_6 C06 C09 O10 H6 180.000 10.0 3 +EDU sp3_sp3_7 O10 C09 C13 C16 180.000 10.0 3 +EDU sp3_sp3_8 C09 C13 C16 O08 60.000 10.0 3 +EDU sp2_sp3_1 C26 N18 C16 O08 150.000 20.0 6 +EDU const_3 C25 C26 N18 C19 0.000 0.0 1 +EDU const_4 O20 C19 N18 C26 180.000 0.0 1 +EDU const_5 O20 C19 N21 C23 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -187,45 +223,65 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -EDU chir_1 C06 O08 C09 C03 negative -EDU chir_2 C09 O10 C06 C13 positive -EDU chir_3 C16 O08 N18 C13 negative +EDU chir_1 C06 O08 C09 C03 negative +EDU chir_2 C09 O10 C06 C13 positive +EDU chir_3 C16 O08 N18 C13 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -EDU plan-1 C16 0.020 -EDU plan-1 C19 0.020 -EDU plan-1 C23 0.020 -EDU plan-1 C25 0.020 -EDU plan-1 C26 0.020 -EDU plan-1 C28 0.020 -EDU plan-1 H10 0.020 -EDU plan-1 H11 0.020 -EDU plan-1 N18 0.020 -EDU plan-1 N21 0.020 -EDU plan-1 O20 0.020 -EDU plan-1 O24 0.020 +EDU plan-1 C16 0.020 +EDU plan-1 C19 0.020 +EDU plan-1 C23 0.020 +EDU plan-1 C25 0.020 +EDU plan-1 C26 0.020 +EDU plan-1 C28 0.020 +EDU plan-1 H10 0.020 +EDU plan-1 H11 0.020 +EDU plan-1 N18 0.020 +EDU plan-1 N21 0.020 +EDU plan-1 O20 0.020 +EDU plan-1 O24 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +EDU ring-1 N18 YES +EDU ring-1 C19 YES +EDU ring-1 N21 YES +EDU ring-1 C23 YES +EDU ring-1 C25 YES +EDU ring-1 C26 YES +EDU ring-2 C06 NO +EDU ring-2 O08 NO +EDU ring-2 C09 NO +EDU ring-2 C13 NO +EDU ring-2 C16 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -EDU SMILES ACDLabs 12.01 O=C1NC(=O)N(C=C1C#C)C2OC(C(O)C2)CO -EDU InChI InChI 1.03 InChI=1S/C11H12N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h1,4,7-9,14-15H,3,5H2,(H,12,16,17)/t7-,8+,9+/m0/s1 -EDU InChIKey InChI 1.03 CDEURGJCGCHYFH-DJLDLDEBSA-N -EDU SMILES_CANONICAL CACTVS 3.385 OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C#C)C(=O)NC2=O -EDU SMILES CACTVS 3.385 OC[CH]1O[CH](C[CH]1O)N2C=C(C#C)C(=O)NC2=O -EDU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C#CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O -EDU SMILES "OpenEye OEToolkits" 1.7.6 C#CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O +EDU SMILES ACDLabs 12.01 "O=C1NC(=O)N(C=C1C#C)C2OC(C(O)C2)CO" +EDU InChI InChI 1.03 "InChI=1S/C11H12N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h1,4,7-9,14-15H,3,5H2,(H,12,16,17)/t7-,8+,9+/m0/s1" +EDU InChIKey InChI 1.03 CDEURGJCGCHYFH-DJLDLDEBSA-N +EDU SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C#C)C(=O)NC2=O" +EDU SMILES CACTVS 3.385 "OC[CH]1O[CH](C[CH]1O)N2C=C(C#C)C(=O)NC2=O" +EDU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C#CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O" +EDU SMILES "OpenEye OEToolkits" 1.7.6 "C#CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -EDU acedrg 243 "dictionary generator" -EDU acedrg_database 11 "data source" -EDU rdkit 2017.03.2 "Chemoinformatics tool" -EDU refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +EDU acedrg 326 "dictionary generator" +EDU acedrg_database 12 "data source" +EDU rdkit 2023.03.3 "Chemoinformatics tool" +EDU servalcat 0.4.120 'optimization tool' diff --git a/e/EDV.cif b/e/EDV.cif index 6feec3091..0cdd98852 100644 --- a/e/EDV.cif +++ b/e/EDV.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,96 +7,136 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -EDV EDV 1-(2-deoxy-2-methyl-beta-D-arabinofuranosyl)-5-ethynylpyrimidine-2,4(1H,3H)-dione NON-POLYMER 33 19 . -# +EDV EDV "1-(2-deoxy-2-methyl-beta-D-arabinofuranosyl)-5-ethynylpyrimidine-2,4(1H,3H)-dione" NON-POLYMER 33 19 . + data_comp_EDV -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -EDV O01 O OH1 0 52.185 23.975 53.575 -EDV C03 C CH2 0 50.834 24.089 53.151 -EDV C06 C CH1 0 50.205 25.366 53.660 -EDV O08 O O2 0 48.900 25.530 53.054 -EDV C09 C CH1 0 49.984 25.414 55.175 -EDV O11 O OH1 0 50.558 26.587 55.738 -EDV C13 C CH1 0 48.456 25.389 55.335 -EDV C15 C CH3 0 47.874 24.016 55.640 -EDV C16 C CH1 0 47.978 26.013 54.017 -EDV N18 N NR6 0 46.575 25.667 53.625 -EDV C19 C CR6 0 45.550 26.387 54.234 -EDV O20 O O 0 45.749 27.278 55.052 -EDV N21 N NR6 0 44.273 26.040 53.854 -EDV C23 C CR6 0 43.917 25.062 52.952 -EDV O24 O O 0 42.717 24.863 52.712 -EDV C25 C CR6 0 45.006 24.339 52.352 -EDV C26 C CR16 0 46.309 24.660 52.709 -EDV C28 C CSP 0 44.753 23.295 51.395 -EDV C29 C CSP 0 44.512 22.432 50.632 -EDV H1 H H 0 52.518 23.266 53.250 -EDV H2 H H 0 50.324 23.320 53.484 -EDV H3 H H 0 50.800 24.079 52.170 -EDV H4 H H 0 50.773 26.126 53.390 -EDV H5 H H 0 50.388 24.619 55.603 -EDV H6 H H 0 50.184 27.270 55.398 -EDV H7 H H 0 48.217 25.999 56.080 -EDV H8 H H 0 48.374 23.604 56.363 -EDV H9 H H 0 47.930 23.457 54.849 -EDV H10 H H 0 46.944 24.109 55.905 -EDV H11 H H 0 48.068 26.994 54.079 -EDV H12 H H 0 43.616 26.501 54.240 -EDV H13 H H 0 47.023 24.195 52.326 -EDV H14 H H 0 44.331 21.759 50.001 +EDV O01 O01 O OH1 0 52.295 24.188 53.304 +EDV C03 C03 C CH2 0 50.902 24.184 53.036 +EDV C06 C06 C CH1 0 50.210 25.394 53.627 +EDV O08 O08 O O2 0 48.878 25.483 53.074 +EDV C09 C09 C CH1 0 50.035 25.412 55.154 +EDV O11 O11 O OH1 0 50.638 26.591 55.691 +EDV C13 C13 C CH1 0 48.501 25.409 55.376 +EDV C15 C15 C CH3 0 47.915 24.088 55.866 +EDV C16 C16 C CH1 0 47.971 25.982 54.039 +EDV N18 N18 N NH0 0 46.567 25.640 53.641 +EDV C19 C19 C CR6 0 45.553 26.427 54.168 +EDV O20 O20 O O 0 45.755 27.361 54.929 +EDV N21 N21 N NH1 0 44.281 26.086 53.778 +EDV C23 C23 C CR6 0 43.917 25.061 52.931 +EDV O24 O24 O O 0 42.727 24.877 52.674 +EDV C25 C25 C CR6 0 44.971 24.301 52.427 +EDV C26 C26 C CR16 0 46.279 24.609 52.789 +EDV C28 C28 C CSP 0 44.658 23.216 51.538 +EDV C29 C29 C CSP 0 44.403 22.327 50.814 +EDV H1 H1 H H 0 52.645 23.502 52.955 +EDV H2 H2 H H 0 50.505 23.363 53.396 +EDV H3 H3 H H 0 50.762 24.180 52.067 +EDV H4 H4 H H 0 50.713 26.203 53.354 +EDV H5 H5 H H 0 50.462 24.609 55.571 +EDV H6 H6 H H 0 50.671 26.539 56.530 +EDV H7 H7 H H 0 48.309 26.076 56.094 +EDV H8 H8 H H 0 48.328 23.840 56.711 +EDV H9 H9 H H 0 48.081 23.392 55.207 +EDV H10 H10 H H 0 46.955 24.186 55.994 +EDV H11 H11 H H 0 48.053 26.973 54.067 +EDV H12 H12 H H 0 43.634 26.583 54.111 +EDV H13 H13 H H 0 46.989 24.083 52.446 +EDV H14 H14 H H 0 44.198 21.613 50.233 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +EDV O01 O(CC[5]HH)(H) +EDV C03 C(C[5]C[5]O[5]H)(OH)(H)2 +EDV C06 C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|C<4>,1|N<3>,2|H<1>} +EDV O08 O[5](C[5]N[6a]C[5]H)(C[5]C[5]CH){1|C<4>,1|O<2>,2|C<3>,2|H<1>} +EDV C09 C[5](C[5]C[5]CH)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +EDV O11 O(C[5]C[5]2H)(H) +EDV C13 C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(CH3)(H){1|C<4>,1|H<1>,2|C<3>} +EDV C15 C(C[5]C[5]2H)(H)3 +EDV C16 C[5](N[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5])(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>} +EDV N18 N[6a](C[5]C[5]O[5]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<2>,1|C<3>,2|H<1>,3|C<4>} +EDV C19 C[6a](N[6a]C[6a]C[5])(N[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>} +EDV O20 O(C[6a]N[6a]2) +EDV N21 N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<2>,1|C<3>,1|C<4>} +EDV C23 C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +EDV O24 O(C[6a]C[6a]N[6a]) +EDV C25 C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CC){1|C<3>,1|C<4>,1|H<1>} +EDV C26 C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|O<1>} +EDV C28 C(C[6a]C[6a]2)(CH) +EDV C29 C(CC[6a])(H) +EDV H1 H(OC) +EDV H2 H(CC[5]HO) +EDV H3 H(CC[5]HO) +EDV H4 H(C[5]C[5]O[5]C) +EDV H5 H(C[5]C[5]2O) +EDV H6 H(OC[5]) +EDV H7 H(C[5]C[5]2C) +EDV H8 H(CC[5]HH) +EDV H9 H(CC[5]HH) +EDV H10 H(CC[5]HH) +EDV H11 H(C[5]N[6a]C[5]O[5]) +EDV H12 H(N[6a]C[6a]2) +EDV H13 H(C[6a]C[6a]N[6a]) +EDV H14 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -EDV C28 C29 TRIPLE n 1.177 0.0147 1.177 0.0147 -EDV C25 C28 SINGLE n 1.438 0.0113 1.438 0.0113 -EDV C25 C26 DOUBLE y 1.385 0.0118 1.385 0.0118 -EDV C23 C25 SINGLE y 1.439 0.0100 1.439 0.0100 -EDV C23 O24 DOUBLE n 1.239 0.0100 1.239 0.0100 -EDV O01 C03 SINGLE n 1.421 0.0131 1.421 0.0131 -EDV C03 C06 SINGLE n 1.511 0.0118 1.511 0.0118 -EDV N18 C26 SINGLE y 1.378 0.0100 1.378 0.0100 -EDV N21 C23 SINGLE y 1.376 0.0151 1.376 0.0151 -EDV C06 O08 SINGLE n 1.446 0.0100 1.446 0.0100 -EDV O08 C16 SINGLE n 1.417 0.0100 1.417 0.0100 -EDV C06 C09 SINGLE n 1.528 0.0117 1.528 0.0117 -EDV C19 N21 SINGLE y 1.373 0.0100 1.373 0.0100 -EDV N18 C19 SINGLE y 1.381 0.0100 1.381 0.0100 -EDV C16 N18 SINGLE n 1.476 0.0153 1.476 0.0153 -EDV C19 O20 DOUBLE n 1.224 0.0111 1.224 0.0111 -EDV C13 C16 SINGLE n 1.535 0.0113 1.535 0.0113 -EDV C09 O11 SINGLE n 1.420 0.0122 1.420 0.0122 -EDV C09 C13 SINGLE n 1.537 0.0145 1.537 0.0145 -EDV C13 C15 SINGLE n 1.520 0.0132 1.520 0.0132 -EDV O01 H1 SINGLE n 0.970 0.0120 0.848 0.0200 -EDV C03 H2 SINGLE n 1.089 0.0100 0.981 0.0200 -EDV C03 H3 SINGLE n 1.089 0.0100 0.981 0.0200 -EDV C06 H4 SINGLE n 1.089 0.0100 0.986 0.0200 -EDV C09 H5 SINGLE n 1.089 0.0100 0.988 0.0200 -EDV O11 H6 SINGLE n 0.970 0.0120 0.849 0.0200 -EDV C13 H7 SINGLE n 1.089 0.0100 0.992 0.0133 -EDV C15 H8 SINGLE n 1.089 0.0100 0.971 0.0169 -EDV C15 H9 SINGLE n 1.089 0.0100 0.971 0.0169 -EDV C15 H10 SINGLE n 1.089 0.0100 0.971 0.0169 -EDV C16 H11 SINGLE n 1.089 0.0100 0.987 0.0200 -EDV N21 H12 SINGLE n 1.016 0.0100 0.889 0.0200 -EDV C26 H13 SINGLE n 1.082 0.0130 0.935 0.0116 -EDV C29 H14 SINGLE n 1.048 0.0100 0.940 0.0200 +EDV C28 C29 TRIPLE n 1.175 0.0200 1.175 0.0200 +EDV C25 C28 SINGLE n 1.437 0.0100 1.437 0.0100 +EDV C25 C26 DOUBLE y 1.392 0.0151 1.392 0.0151 +EDV C23 C25 SINGLE y 1.400 0.0148 1.400 0.0148 +EDV C23 O24 DOUBLE n 1.231 0.0101 1.231 0.0101 +EDV O01 C03 SINGLE n 1.418 0.0110 1.418 0.0110 +EDV C03 C06 SINGLE n 1.511 0.0100 1.511 0.0100 +EDV N18 C26 SINGLE y 1.360 0.0100 1.360 0.0100 +EDV N21 C23 SINGLE y 1.381 0.0100 1.381 0.0100 +EDV C06 O08 SINGLE n 1.445 0.0100 1.445 0.0100 +EDV O08 C16 SINGLE n 1.413 0.0100 1.413 0.0100 +EDV C06 C09 SINGLE n 1.527 0.0118 1.527 0.0118 +EDV C19 N21 SINGLE y 1.374 0.0100 1.374 0.0100 +EDV N18 C19 SINGLE y 1.381 0.0100 1.381 0.0100 +EDV C16 N18 SINGLE n 1.477 0.0128 1.477 0.0128 +EDV C19 O20 DOUBLE n 1.221 0.0100 1.221 0.0100 +EDV C13 C16 SINGLE n 1.536 0.0119 1.536 0.0119 +EDV C09 O11 SINGLE n 1.427 0.0100 1.427 0.0100 +EDV C09 C13 SINGLE n 1.533 0.0138 1.533 0.0138 +EDV C13 C15 SINGLE n 1.519 0.0103 1.519 0.0103 +EDV O01 H1 SINGLE n 0.972 0.0180 0.846 0.0200 +EDV C03 H2 SINGLE n 1.092 0.0100 0.979 0.0200 +EDV C03 H3 SINGLE n 1.092 0.0100 0.979 0.0200 +EDV C06 H4 SINGLE n 1.092 0.0100 0.990 0.0200 +EDV C09 H5 SINGLE n 1.092 0.0100 1.000 0.0100 +EDV O11 H6 SINGLE n 0.972 0.0180 0.839 0.0200 +EDV C13 H7 SINGLE n 1.092 0.0100 0.998 0.0141 +EDV C15 H8 SINGLE n 1.092 0.0100 0.973 0.0102 +EDV C15 H9 SINGLE n 1.092 0.0100 0.973 0.0102 +EDV C15 H10 SINGLE n 1.092 0.0100 0.973 0.0102 +EDV C16 H11 SINGLE n 1.092 0.0100 0.992 0.0156 +EDV N21 H12 SINGLE n 1.013 0.0120 0.881 0.0200 +EDV C26 H13 SINGLE n 1.085 0.0150 0.949 0.0200 +EDV C29 H14 SINGLE n 1.044 0.0220 0.943 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -105,65 +144,66 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -EDV C03 O01 H1 109.007 3.00 -EDV O01 C03 C06 111.279 1.98 -EDV O01 C03 H2 109.280 1.50 -EDV O01 C03 H3 109.280 1.50 -EDV C06 C03 H2 109.326 2.00 -EDV C06 C03 H3 109.326 2.00 -EDV H2 C03 H3 108.248 2.26 -EDV C03 C06 O08 109.573 1.50 -EDV C03 C06 C09 114.866 1.63 -EDV C03 C06 H4 109.037 1.87 -EDV O08 C06 C09 105.508 1.50 -EDV O08 C06 H4 108.698 1.50 -EDV C09 C06 H4 109.143 1.50 -EDV C06 O08 C16 109.375 1.70 -EDV C06 C09 O11 110.985 2.41 -EDV C06 C09 C13 104.443 2.26 -EDV C06 C09 H5 110.624 1.81 -EDV O11 C09 C13 112.380 2.80 -EDV O11 C09 H5 109.719 1.50 -EDV C13 C09 H5 110.816 1.58 -EDV C09 O11 H6 108.307 2.61 -EDV C16 C13 C09 104.443 2.26 -EDV C16 C13 C15 113.633 1.79 -EDV C16 C13 H7 108.542 1.56 -EDV C09 C13 C15 114.574 1.61 -EDV C09 C13 H7 107.749 1.50 -EDV C15 C13 H7 108.105 1.90 -EDV C13 C15 H8 109.481 1.50 -EDV C13 C15 H9 109.481 1.50 -EDV C13 C15 H10 109.481 1.50 -EDV H8 C15 H9 109.347 1.50 -EDV H8 C15 H10 109.347 1.50 -EDV H9 C15 H10 109.347 1.50 -EDV O08 C16 N18 108.092 1.50 -EDV O08 C16 C13 104.632 1.50 -EDV O08 C16 H11 109.395 1.50 -EDV N18 C16 C13 113.966 1.57 -EDV N18 C16 H11 108.901 1.50 -EDV C13 C16 H11 108.792 1.50 -EDV C26 N18 C19 121.143 1.50 -EDV C26 N18 C16 121.148 1.50 -EDV C19 N18 C16 117.709 1.50 -EDV N21 C19 N18 114.685 1.50 -EDV N21 C19 O20 122.392 1.50 -EDV N18 C19 O20 122.923 1.50 -EDV C23 N21 C19 127.005 1.50 -EDV C23 N21 H12 117.361 1.81 -EDV C19 N21 H12 115.634 1.79 -EDV C25 C23 O24 123.755 1.50 -EDV C25 C23 N21 117.790 2.25 -EDV O24 C23 N21 118.455 1.50 -EDV C28 C25 C26 120.070 1.50 -EDV C28 C25 C23 120.070 1.50 -EDV C26 C25 C23 119.860 1.50 -EDV C25 C26 N18 119.516 3.00 -EDV C25 C26 H13 121.165 1.50 -EDV N18 C26 H13 119.319 1.56 -EDV C29 C28 C25 178.016 1.50 -EDV C28 C29 H14 178.126 3.00 +EDV C03 O01 H1 109.004 3.00 +EDV O01 C03 C06 111.425 3.00 +EDV O01 C03 H2 109.289 1.50 +EDV O01 C03 H3 109.289 1.50 +EDV C06 C03 H2 109.295 2.17 +EDV C06 C03 H3 109.295 2.17 +EDV H2 C03 H3 108.243 3.00 +EDV C03 C06 O08 109.544 1.50 +EDV C03 C06 C09 114.817 2.32 +EDV C03 C06 H4 108.980 1.50 +EDV O08 C06 C09 105.543 1.50 +EDV O08 C06 H4 108.778 1.50 +EDV C09 C06 H4 109.150 1.50 +EDV C06 O08 C16 109.626 2.34 +EDV C06 C09 O11 110.821 3.00 +EDV C06 C09 C13 103.286 1.50 +EDV C06 C09 H5 110.726 2.46 +EDV O11 C09 C13 111.400 3.00 +EDV O11 C09 H5 109.900 1.50 +EDV C13 C09 H5 111.163 1.50 +EDV C09 O11 H6 108.493 3.00 +EDV C16 C13 C09 102.136 1.50 +EDV C16 C13 C15 113.532 2.62 +EDV C16 C13 H7 108.624 1.82 +EDV C09 C13 C15 115.002 1.86 +EDV C09 C13 H7 107.601 2.30 +EDV C15 C13 H7 108.092 2.93 +EDV C13 C15 H8 109.499 1.50 +EDV C13 C15 H9 109.499 1.50 +EDV C13 C15 H10 109.499 1.50 +EDV H8 C15 H9 109.374 2.18 +EDV H8 C15 H10 109.374 2.18 +EDV H9 C15 H10 109.374 2.18 +EDV O08 C16 N18 107.961 1.50 +EDV O08 C16 C13 105.028 1.54 +EDV O08 C16 H11 109.355 1.50 +EDV N18 C16 C13 114.086 2.25 +EDV N18 C16 H11 108.885 2.34 +EDV C13 C16 H11 108.763 1.50 +EDV C26 N18 C19 121.289 1.50 +EDV C26 N18 C16 120.959 1.93 +EDV C19 N18 C16 117.752 1.50 +EDV N21 C19 N18 114.617 1.50 +EDV N21 C19 O20 122.367 1.50 +EDV N18 C19 O20 123.015 1.50 +EDV C23 N21 C19 127.135 1.50 +EDV C23 N21 H12 117.262 3.00 +EDV C19 N21 H12 115.603 3.00 +EDV C25 C23 O24 124.666 1.50 +EDV C25 C23 N21 116.040 1.50 +EDV O24 C23 N21 119.294 1.50 +EDV C28 C25 C26 122.105 1.50 +EDV C28 C25 C23 118.015 1.50 +EDV C26 C25 C23 119.880 1.78 +EDV C25 C26 N18 121.039 1.50 +EDV C25 C26 H13 120.054 1.50 +EDV N18 C26 H13 118.907 1.83 +EDV C29 C28 C25 180.000 3.00 +EDV C28 C29 H14 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -174,24 +214,23 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -EDV sp3_sp3_25 C06 C03 O01 H1 180.000 10.0 3 -EDV const_19 O20 C19 N21 C23 180.000 10.0 2 -EDV const_15 O24 C23 N21 C19 180.000 10.0 2 -EDV const_12 O24 C23 C25 C28 0.000 10.0 2 -EDV const_sp2_sp2_7 C28 C25 C26 N18 180.000 5.0 2 -EDV other_tor_2 C29 C28 C25 C26 90.000 10.0 1 -EDV other_tor_1 C25 C28 C29 H14 180.000 10.0 1 -EDV sp3_sp3_28 O01 C03 C06 O08 180.000 10.0 3 -EDV sp3_sp3_2 C03 C06 O08 C16 -60.000 10.0 3 -EDV sp3_sp3_41 C03 C06 C09 O11 180.000 10.0 3 -EDV sp3_sp3_5 N18 C16 O08 C06 180.000 10.0 3 -EDV sp3_sp3_46 C06 C09 O11 H6 180.000 10.0 3 -EDV sp3_sp3_20 O11 C09 C13 C15 -60.000 10.0 3 -EDV sp3_sp3_49 C16 C13 C15 H8 180.000 10.0 3 -EDV sp3_sp3_10 C15 C13 C16 O08 -60.000 10.0 3 -EDV sp2_sp3_1 C26 N18 C16 O08 150.000 10.0 6 -EDV const_23 O20 C19 N18 C26 180.000 10.0 2 -EDV const_sp2_sp2_1 C25 C26 N18 C19 0.000 5.0 2 +EDV sp3_sp3_1 C06 C03 O01 H1 180.000 10.0 3 +EDV const_0 O20 C19 N21 C23 180.000 0.0 1 +EDV const_1 O24 C23 N21 C19 180.000 0.0 1 +EDV const_2 O24 C23 C25 C28 0.000 0.0 1 +EDV const_3 C28 C25 C26 N18 180.000 0.0 1 +EDV sp3_sp3_2 O01 C03 C06 O08 180.000 10.0 3 +EDV sp3_sp3_3 C03 C06 O08 C16 -60.000 10.0 3 +EDV sp3_sp3_4 C03 C06 C09 O11 180.000 10.0 3 +EDV sp3_sp3_5 N18 C16 O08 C06 180.000 10.0 3 +EDV sp3_sp3_6 C06 C09 O11 H6 180.000 10.0 3 +EDV sp3_sp3_7 O11 C09 C13 C15 -60.000 10.0 3 +EDV sp3_sp3_8 C16 C13 C15 H8 180.000 10.0 3 +EDV sp3_sp3_9 C15 C13 C16 O08 -60.000 10.0 3 +EDV sp2_sp3_1 C26 N18 C16 O08 150.000 20.0 6 +EDV const_4 O20 C19 N18 C26 180.000 0.0 1 +EDV const_5 C25 C26 N18 C19 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -200,46 +239,66 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -EDV chir_1 C06 O08 C09 C03 negative -EDV chir_2 C09 O11 C06 C13 positive -EDV chir_3 C13 C16 C09 C15 positive -EDV chir_4 C16 O08 N18 C13 negative +EDV chir_1 C06 O08 C09 C03 negative +EDV chir_2 C09 O11 C06 C13 positive +EDV chir_3 C13 C16 C09 C15 positive +EDV chir_4 C16 O08 N18 C13 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -EDV plan-1 C16 0.020 -EDV plan-1 C19 0.020 -EDV plan-1 C23 0.020 -EDV plan-1 C25 0.020 -EDV plan-1 C26 0.020 -EDV plan-1 C28 0.020 -EDV plan-1 H12 0.020 -EDV plan-1 H13 0.020 -EDV plan-1 N18 0.020 -EDV plan-1 N21 0.020 -EDV plan-1 O20 0.020 -EDV plan-1 O24 0.020 +EDV plan-1 C16 0.020 +EDV plan-1 C19 0.020 +EDV plan-1 C23 0.020 +EDV plan-1 C25 0.020 +EDV plan-1 C26 0.020 +EDV plan-1 C28 0.020 +EDV plan-1 H12 0.020 +EDV plan-1 H13 0.020 +EDV plan-1 N18 0.020 +EDV plan-1 N21 0.020 +EDV plan-1 O20 0.020 +EDV plan-1 O24 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +EDV ring-1 N18 YES +EDV ring-1 C19 YES +EDV ring-1 N21 YES +EDV ring-1 C23 YES +EDV ring-1 C25 YES +EDV ring-1 C26 YES +EDV ring-2 C06 NO +EDV ring-2 O08 NO +EDV ring-2 C09 NO +EDV ring-2 C13 NO +EDV ring-2 C16 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -EDV SMILES ACDLabs 12.01 O=C1NC(=O)N(C=C1C#C)C2OC(C(O)C2C)CO -EDV InChI InChI 1.03 InChI=1S/C12H14N2O5/c1-3-7-4-14(12(18)13-10(7)17)11-6(2)9(16)8(5-15)19-11/h1,4,6,8-9,11,15-16H,5H2,2H3,(H,13,17,18)/t6-,8+,9-,11+/m0/s1 -EDV InChIKey InChI 1.03 HBALXYGFMJGYHQ-GTQWGBSQSA-N -EDV SMILES_CANONICAL CACTVS 3.385 C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1N2C=C(C#C)C(=O)NC2=O -EDV SMILES CACTVS 3.385 C[CH]1[CH](O)[CH](CO)O[CH]1N2C=C(C#C)C(=O)NC2=O -EDV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C[C@H]1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C#C)CO)O -EDV SMILES "OpenEye OEToolkits" 1.7.6 CC1C(C(OC1N2C=C(C(=O)NC2=O)C#C)CO)O +EDV SMILES ACDLabs 12.01 "O=C1NC(=O)N(C=C1C#C)C2OC(C(O)C2C)CO" +EDV InChI InChI 1.03 "InChI=1S/C12H14N2O5/c1-3-7-4-14(12(18)13-10(7)17)11-6(2)9(16)8(5-15)19-11/h1,4,6,8-9,11,15-16H,5H2,2H3,(H,13,17,18)/t6-,8+,9-,11+/m0/s1" +EDV InChIKey InChI 1.03 HBALXYGFMJGYHQ-GTQWGBSQSA-N +EDV SMILES_CANONICAL CACTVS 3.385 "C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1N2C=C(C#C)C(=O)NC2=O" +EDV SMILES CACTVS 3.385 "C[CH]1[CH](O)[CH](CO)O[CH]1N2C=C(C#C)C(=O)NC2=O" +EDV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C#C)CO)O" +EDV SMILES "OpenEye OEToolkits" 1.7.6 "CC1C(C(OC1N2C=C(C(=O)NC2=O)C#C)CO)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -EDV acedrg 243 "dictionary generator" -EDV acedrg_database 11 "data source" -EDV rdkit 2017.03.2 "Chemoinformatics tool" -EDV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +EDV acedrg 326 "dictionary generator" +EDV acedrg_database 12 "data source" +EDV rdkit 2023.03.3 "Chemoinformatics tool" +EDV servalcat 0.4.120 'optimization tool' diff --git a/e/EE5.cif b/e/EE5.cif index ba4789dd1..8d82811bd 100644 --- a/e/EE5.cif +++ b/e/EE5.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,113 +7,161 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -EE5 EE5 "4-[(8-methyl-4-oxidanylidene-7-prop-1-ynyl-3~{H}-quinazolin-2-yl)methylsulfanyl]benzoic acid" NON-POLYMER 41 26 . -# +EE5 EE5 "4-[(8-methyl-4-oxidanylidene-7-prop-1-ynyl-3~{H}-quinazolin-2-yl)methylsulfanyl]benzoic acid" NON-POLYMER 41 26 . + data_comp_EE5 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -EE5 CAB C CH3 0 -17.546 -15.682 2.276 -EE5 CAC C CSP 0 -16.422 -15.579 1.348 -EE5 CAD C CSP 0 -15.510 -15.476 0.589 -EE5 CAE C CR6 0 -14.418 -15.274 -0.331 -EE5 CAQ C CR6 0 -13.376 -16.226 -0.432 -EE5 CAY C CH3 0 -13.386 -17.480 0.419 -EE5 CAR C CR66 0 -12.319 -15.977 -1.366 -EE5 NAS N NRD6 0 -11.281 -16.901 -1.496 -EE5 CAF C CR16 0 -14.412 -14.113 -1.122 -EE5 CAG C CR16 0 -13.403 -13.869 -2.013 -EE5 CAH C CR66 0 -12.335 -14.793 -2.156 -EE5 CAI C CR6 0 -11.240 -14.569 -3.096 -EE5 OAA O O 0 -11.147 -13.578 -3.834 -EE5 NAJ N NR6 0 -10.267 -15.547 -3.135 -EE5 CAK C CR6 0 -10.322 -16.679 -2.335 -EE5 CAL C CH2 0 -9.214 -17.686 -2.438 -EE5 SAM S S2 0 -8.095 -17.513 -1.028 -EE5 CAN C CR6 0 -8.877 -17.383 0.555 -EE5 CAO C CR16 0 -9.282 -16.144 1.055 -EE5 CAP C CR16 0 -9.906 -16.061 2.288 -EE5 CAV C CR6 0 -10.148 -17.209 3.039 -EE5 CAW C C 0 -10.824 -17.118 4.374 -EE5 OAZ O O 0 -11.851 -16.420 4.460 -EE5 OAX O OC -1 -10.323 -17.750 5.321 -EE5 CAU C CR16 0 -9.753 -18.444 2.533 -EE5 CAT C CR16 0 -9.129 -18.534 1.301 -EE5 H1 H H 0 -17.219 -15.827 3.179 -EE5 H2 H H 0 -18.117 -16.426 2.024 -EE5 H3 H H 0 -18.068 -14.863 2.257 -EE5 H4 H H 0 -13.598 -17.251 1.341 -EE5 H5 H H 0 -12.517 -17.910 0.398 -EE5 H6 H H 0 -14.057 -18.098 0.080 -EE5 H7 H H 0 -15.116 -13.487 -1.038 -EE5 H8 H H 0 -13.421 -13.082 -2.532 -EE5 H9 H H 0 -9.585 -15.448 -3.692 -EE5 H10 H H 0 -8.714 -17.553 -3.270 -EE5 H11 H H 0 -9.588 -18.592 -2.445 -EE5 H12 H H 0 -9.122 -15.368 0.556 -EE5 H13 H H 0 -10.167 -15.220 2.619 -EE5 H15 H H 0 -9.911 -19.227 3.030 -EE5 H16 H H 0 -8.867 -19.369 0.967 +EE5 CAB C1 C CH3 0 -7.040 2.368 -3.244 +EE5 CAC C2 C CSP 0 -6.124 1.907 -2.204 +EE5 CAD C3 C CSP 0 -5.370 1.525 -1.363 +EE5 CAE C4 C CR6 0 -4.447 1.051 -0.365 +EE5 CAQ C5 C CR6 0 -3.125 0.717 -0.719 +EE5 CAY C6 C CH3 0 -2.619 0.846 -2.142 +EE5 CAR C7 C CR66 0 -2.252 0.253 0.312 +EE5 NAS N1 N N20 0 -0.967 -0.070 -0.014 +EE5 CAF C8 C CR16 0 -4.888 0.924 0.957 +EE5 CAG C9 C CR16 0 -4.050 0.479 1.937 +EE5 CAH C10 C CR66 0 -2.726 0.135 1.648 +EE5 CAI C11 C CR6 0 -1.822 -0.342 2.691 +EE5 OAA O1 O O 0 -2.136 -0.478 3.881 +EE5 NAJ N2 N NH1 0 -0.539 -0.645 2.251 +EE5 CAK C12 C CR6 0 -0.163 -0.493 0.938 +EE5 CAL C13 C CH2 0 1.240 -0.853 0.534 +EE5 SAM S1 S S2 0 2.547 -0.275 1.665 +EE5 CAN C14 C CR6 0 4.147 -0.582 0.976 +EE5 CAO C15 C CR16 0 5.238 -0.228 1.762 +EE5 CAP C16 C CR16 0 6.528 -0.428 1.310 +EE5 CAV C17 C CR6 0 6.765 -0.984 0.055 +EE5 CAW C18 C C 0 8.191 -1.204 -0.447 +EE5 OAZ O2 O O 0 8.369 -1.708 -1.588 +EE5 OAX O3 O OC -1 9.158 -0.878 0.291 +EE5 CAU C19 C CR16 0 5.672 -1.334 -0.732 +EE5 CAT C20 C CR16 0 4.382 -1.136 -0.281 +EE5 H1 H1 H H 0 -7.959 2.242 -2.957 +EE5 H2 H2 H H 0 -6.895 1.866 -4.062 +EE5 H3 H3 H H 0 -6.893 3.310 -3.424 +EE5 H4 H4 H H 0 -3.336 0.674 -2.769 +EE5 H5 H5 H H 0 -1.915 0.203 -2.307 +EE5 H6 H6 H H 0 -2.275 1.742 -2.284 +EE5 H7 H7 H H 0 -5.778 1.150 1.176 +EE5 H8 H8 H H 0 -4.374 0.404 2.819 +EE5 H9 H9 H H 0 0.012 -0.932 2.873 +EE5 H10 H10 H H 0 1.424 -0.482 -0.351 +EE5 H11 H11 H H 0 1.308 -1.825 0.464 +EE5 H12 H12 H H 0 5.093 0.147 2.612 +EE5 H13 H13 H H 0 7.249 -0.182 1.862 +EE5 H15 H15 H H 0 5.805 -1.712 -1.584 +EE5 H16 H16 H H 0 3.660 -1.379 -0.828 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +EE5 CAB C(CC)(H)3 +EE5 CAC C(CC[6a])(CH3) +EE5 CAD C(C[6a]C[6a]2)(CC) +EE5 CAE C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CC){1|C<3>,1|H<1>,1|N<2>} +EE5 CAQ C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(CH3){1|H<1>,3|C<3>} +EE5 CAY C(C[6a]C[6a,6a]C[6a])(H)3 +EE5 CAR C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C)(N[6a]C[6a]){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>} +EE5 NAS N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]C){1|C<4>,1|H<1>,3|C<3>} +EE5 CAF C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|C<4>,2|C<3>} +EE5 CAG C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|N<2>,1|N<3>,1|O<1>} +EE5 CAH C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,2|C<3>,2|H<1>} +EE5 CAI C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +EE5 OAA O(C[6a]C[6a,6a]N[6a]) +EE5 NAJ N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(H){2|C<3>} +EE5 CAK C[6a](N[6a]C[6a,6a])(N[6a]C[6a]H)(CHHS){1|O<1>,2|C<3>} +EE5 CAL C(C[6a]N[6a]2)(SC[6a])(H)2 +EE5 SAM S(C[6a]C[6a]2)(CC[6a]HH) +EE5 CAN C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>} +EE5 CAO C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +EE5 CAP C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<2>} +EE5 CAV C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>} +EE5 CAW C(C[6a]C[6a]2)(O)2 +EE5 OAZ O(CC[6a]O) +EE5 OAX O(CC[6a]O) +EE5 CAU C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<2>} +EE5 CAT C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +EE5 H1 H(CCHH) +EE5 H2 H(CCHH) +EE5 H3 H(CCHH) +EE5 H4 H(CC[6a]HH) +EE5 H5 H(CC[6a]HH) +EE5 H6 H(CC[6a]HH) +EE5 H7 H(C[6a]C[6a]2) +EE5 H8 H(C[6a]C[6a,6a]C[6a]) +EE5 H9 H(N[6a]C[6a]2) +EE5 H10 H(CC[6a]HS) +EE5 H11 H(CC[6a]HS) +EE5 H12 H(C[6a]C[6a]2) +EE5 H13 H(C[6a]C[6a]2) +EE5 H15 H(C[6a]C[6a]2) +EE5 H16 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -EE5 CAI OAA DOUBLE n 1.238 0.0100 1.238 0.0100 -EE5 CAI NAJ SINGLE y 1.376 0.0104 1.376 0.0104 -EE5 NAJ CAK SINGLE y 1.371 0.0161 1.371 0.0161 -EE5 CAH CAI SINGLE y 1.460 0.0100 1.460 0.0100 -EE5 CAK CAL SINGLE n 1.499 0.0100 1.499 0.0100 -EE5 CAL SAM SINGLE n 1.809 0.0191 1.809 0.0191 -EE5 NAS CAK DOUBLE y 1.286 0.0100 1.286 0.0100 -EE5 CAG CAH DOUBLE y 1.418 0.0111 1.418 0.0111 -EE5 CAR CAH SINGLE y 1.416 0.0163 1.416 0.0163 -EE5 CAF CAG SINGLE y 1.366 0.0125 1.366 0.0125 -EE5 CAR NAS SINGLE y 1.392 0.0100 1.392 0.0100 -EE5 CAQ CAR DOUBLE y 1.422 0.0100 1.422 0.0100 -EE5 SAM CAN SINGLE n 1.772 0.0127 1.772 0.0127 -EE5 CAE CAF DOUBLE y 1.399 0.0124 1.399 0.0124 -EE5 CAE CAQ SINGLE y 1.402 0.0118 1.402 0.0118 -EE5 CAQ CAY SINGLE n 1.507 0.0123 1.507 0.0123 -EE5 CAD CAE SINGLE n 1.439 0.0120 1.439 0.0120 -EE5 CAN CAO DOUBLE y 1.391 0.0116 1.391 0.0116 -EE5 CAN CAT SINGLE y 1.391 0.0116 1.391 0.0116 -EE5 CAO CAP SINGLE y 1.381 0.0100 1.381 0.0100 -EE5 CAC CAD TRIPLE n 1.192 0.0100 1.192 0.0100 -EE5 CAU CAT DOUBLE y 1.381 0.0100 1.381 0.0100 -EE5 CAB CAC SINGLE n 1.461 0.0100 1.461 0.0100 -EE5 CAP CAV DOUBLE y 1.387 0.0123 1.387 0.0123 -EE5 CAV CAU SINGLE y 1.387 0.0123 1.387 0.0123 -EE5 CAV CAW SINGLE n 1.498 0.0200 1.498 0.0200 -EE5 CAW OAZ DOUBLE n 1.244 0.0200 1.244 0.0200 -EE5 CAW OAX SINGLE n 1.244 0.0200 1.244 0.0200 -EE5 CAB H1 SINGLE n 1.089 0.0100 0.971 0.0200 -EE5 CAB H2 SINGLE n 1.089 0.0100 0.971 0.0200 -EE5 CAB H3 SINGLE n 1.089 0.0100 0.971 0.0200 -EE5 CAY H4 SINGLE n 1.089 0.0100 0.973 0.0200 -EE5 CAY H5 SINGLE n 1.089 0.0100 0.973 0.0200 -EE5 CAY H6 SINGLE n 1.089 0.0100 0.973 0.0200 -EE5 CAF H7 SINGLE n 1.082 0.0130 0.945 0.0181 -EE5 CAG H8 SINGLE n 1.082 0.0130 0.943 0.0175 -EE5 NAJ H9 SINGLE n 1.016 0.0100 0.886 0.0200 -EE5 CAL H10 SINGLE n 1.089 0.0100 0.980 0.0156 -EE5 CAL H11 SINGLE n 1.089 0.0100 0.980 0.0156 -EE5 CAO H12 SINGLE n 1.082 0.0130 0.937 0.0111 -EE5 CAP H13 SINGLE n 1.082 0.0130 0.941 0.0168 -EE5 CAU H15 SINGLE n 1.082 0.0130 0.941 0.0168 -EE5 CAT H16 SINGLE n 1.082 0.0130 0.937 0.0111 +EE5 CAI OAA DOUBLE n 1.238 0.0100 1.238 0.0100 +EE5 CAI NAJ SINGLE y 1.389 0.0100 1.389 0.0100 +EE5 NAJ CAK SINGLE y 1.372 0.0169 1.372 0.0169 +EE5 CAH CAI SINGLE y 1.458 0.0100 1.458 0.0100 +EE5 CAK CAL SINGLE n 1.502 0.0100 1.502 0.0100 +EE5 CAL SAM SINGLE n 1.816 0.0197 1.816 0.0197 +EE5 NAS CAK DOUBLE y 1.317 0.0143 1.317 0.0143 +EE5 CAG CAH DOUBLE y 1.398 0.0100 1.398 0.0100 +EE5 CAR CAH SINGLE y 1.424 0.0100 1.424 0.0100 +EE5 CAF CAG SINGLE y 1.364 0.0100 1.364 0.0100 +EE5 CAR NAS SINGLE y 1.365 0.0100 1.365 0.0100 +EE5 CAQ CAR DOUBLE y 1.425 0.0106 1.425 0.0106 +EE5 SAM CAN SINGLE n 1.764 0.0100 1.764 0.0100 +EE5 CAE CAF DOUBLE y 1.398 0.0114 1.398 0.0114 +EE5 CAE CAQ SINGLE y 1.405 0.0100 1.405 0.0100 +EE5 CAQ CAY SINGLE n 1.507 0.0148 1.507 0.0148 +EE5 CAD CAE SINGLE n 1.439 0.0100 1.439 0.0100 +EE5 CAN CAO DOUBLE y 1.391 0.0100 1.391 0.0100 +EE5 CAN CAT SINGLE y 1.391 0.0100 1.391 0.0100 +EE5 CAO CAP SINGLE y 1.381 0.0100 1.381 0.0100 +EE5 CAC CAD TRIPLE n 1.193 0.0100 1.193 0.0100 +EE5 CAU CAT DOUBLE y 1.381 0.0100 1.381 0.0100 +EE5 CAB CAC SINGLE n 1.460 0.0100 1.460 0.0100 +EE5 CAP CAV DOUBLE y 1.388 0.0136 1.388 0.0136 +EE5 CAV CAU SINGLE y 1.388 0.0136 1.388 0.0136 +EE5 CAV CAW SINGLE n 1.507 0.0165 1.507 0.0165 +EE5 CAW OAZ DOUBLE n 1.255 0.0175 1.255 0.0175 +EE5 CAW OAX SINGLE n 1.255 0.0175 1.255 0.0175 +EE5 CAB H1 SINGLE n 1.092 0.0100 0.971 0.0200 +EE5 CAB H2 SINGLE n 1.092 0.0100 0.971 0.0200 +EE5 CAB H3 SINGLE n 1.092 0.0100 0.971 0.0200 +EE5 CAY H4 SINGLE n 1.092 0.0100 0.970 0.0185 +EE5 CAY H5 SINGLE n 1.092 0.0100 0.970 0.0185 +EE5 CAY H6 SINGLE n 1.092 0.0100 0.970 0.0185 +EE5 CAF H7 SINGLE n 1.085 0.0150 0.944 0.0189 +EE5 CAG H8 SINGLE n 1.085 0.0150 0.943 0.0187 +EE5 NAJ H9 SINGLE n 1.013 0.0120 0.879 0.0200 +EE5 CAL H10 SINGLE n 1.092 0.0100 0.977 0.0118 +EE5 CAL H11 SINGLE n 1.092 0.0100 0.977 0.0118 +EE5 CAO H12 SINGLE n 1.085 0.0150 0.940 0.0159 +EE5 CAP H13 SINGLE n 1.085 0.0150 0.942 0.0169 +EE5 CAU H15 SINGLE n 1.085 0.0150 0.942 0.0169 +EE5 CAT H16 SINGLE n 1.085 0.0150 0.940 0.0159 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -122,76 +169,77 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -EE5 CAC CAB H1 110.050 1.66 -EE5 CAC CAB H2 110.050 1.66 -EE5 CAC CAB H3 110.050 1.66 -EE5 H1 CAB H2 109.163 2.69 -EE5 H1 CAB H3 109.163 2.69 -EE5 H2 CAB H3 109.163 2.69 -EE5 CAD CAC CAB 180.000 3.00 -EE5 CAE CAD CAC 177.148 2.11 -EE5 CAF CAE CAQ 120.570 1.50 -EE5 CAF CAE CAD 119.947 1.50 -EE5 CAQ CAE CAD 119.483 2.12 -EE5 CAR CAQ CAE 118.490 1.50 -EE5 CAR CAQ CAY 120.331 1.50 -EE5 CAE CAQ CAY 121.179 1.50 -EE5 CAQ CAY H4 109.464 1.50 -EE5 CAQ CAY H5 109.464 1.50 -EE5 CAQ CAY H6 109.464 1.50 -EE5 H4 CAY H5 109.180 1.50 -EE5 H4 CAY H6 109.180 1.50 -EE5 H5 CAY H6 109.180 1.50 -EE5 CAH CAR NAS 122.321 1.50 -EE5 CAH CAR CAQ 119.664 1.50 -EE5 NAS CAR CAQ 118.015 1.50 -EE5 CAK NAS CAR 118.824 1.50 -EE5 CAG CAF CAE 120.976 1.50 -EE5 CAG CAF H7 119.338 1.50 -EE5 CAE CAF H7 119.686 1.50 -EE5 CAH CAG CAF 120.829 1.50 -EE5 CAH CAG H8 119.798 1.50 -EE5 CAF CAG H8 119.373 1.50 -EE5 CAI CAH CAG 120.649 1.50 -EE5 CAI CAH CAR 119.881 1.50 -EE5 CAG CAH CAR 119.471 1.50 -EE5 OAA CAI NAJ 119.714 1.50 -EE5 OAA CAI CAH 123.731 1.50 -EE5 NAJ CAI CAH 116.555 1.50 -EE5 CAI NAJ CAK 121.353 2.37 -EE5 CAI NAJ H9 119.142 1.50 -EE5 CAK NAJ H9 119.505 2.18 -EE5 NAJ CAK CAL 119.574 2.34 -EE5 NAJ CAK NAS 121.066 2.80 -EE5 CAL CAK NAS 119.360 1.58 -EE5 CAK CAL SAM 111.115 3.00 -EE5 CAK CAL H10 109.599 1.50 -EE5 CAK CAL H11 109.599 1.50 -EE5 SAM CAL H10 109.066 1.50 -EE5 SAM CAL H11 109.066 1.50 -EE5 H10 CAL H11 108.105 1.50 -EE5 CAL SAM CAN 120.000 3.00 -EE5 SAM CAN CAO 120.402 2.83 -EE5 SAM CAN CAT 120.402 2.83 -EE5 CAO CAN CAT 119.196 1.50 -EE5 CAN CAO CAP 120.249 1.50 -EE5 CAN CAO H12 119.653 1.50 -EE5 CAP CAO H12 120.097 1.50 -EE5 CAO CAP CAV 120.610 1.50 -EE5 CAO CAP H13 119.481 1.50 -EE5 CAV CAP H13 119.909 1.50 -EE5 CAP CAV CAU 119.086 1.50 -EE5 CAP CAV CAW 120.457 1.50 -EE5 CAU CAV CAW 120.457 1.50 -EE5 CAV CAW OAZ 117.791 1.50 -EE5 CAV CAW OAX 117.791 1.50 -EE5 OAZ CAW OAX 124.418 1.50 -EE5 CAT CAU CAV 120.610 1.50 -EE5 CAT CAU H15 119.481 1.50 -EE5 CAV CAU H15 119.909 1.50 -EE5 CAN CAT CAU 120.249 1.50 -EE5 CAN CAT H16 119.653 1.50 -EE5 CAU CAT H16 120.097 1.50 +EE5 CAC CAB H1 110.131 2.00 +EE5 CAC CAB H2 110.131 2.00 +EE5 CAC CAB H3 110.131 2.00 +EE5 H1 CAB H2 108.952 3.00 +EE5 H1 CAB H3 108.952 3.00 +EE5 H2 CAB H3 108.952 3.00 +EE5 CAD CAC CAB 180.000 3.00 +EE5 CAE CAD CAC 180.000 3.00 +EE5 CAF CAE CAQ 120.633 1.74 +EE5 CAF CAE CAD 119.903 1.67 +EE5 CAQ CAE CAD 119.463 2.56 +EE5 CAR CAQ CAE 118.415 1.50 +EE5 CAR CAQ CAY 119.781 1.50 +EE5 CAE CAQ CAY 121.804 1.50 +EE5 CAQ CAY H4 109.464 1.50 +EE5 CAQ CAY H5 109.464 1.50 +EE5 CAQ CAY H6 109.464 1.50 +EE5 H4 CAY H5 109.207 2.17 +EE5 H4 CAY H6 109.207 2.17 +EE5 H5 CAY H6 109.207 2.17 +EE5 CAH CAR NAS 121.928 1.50 +EE5 CAH CAR CAQ 119.894 1.50 +EE5 NAS CAR CAQ 118.178 1.50 +EE5 CAK NAS CAR 118.496 1.50 +EE5 CAG CAF CAE 120.582 1.50 +EE5 CAG CAF H7 119.561 1.50 +EE5 CAE CAF H7 119.858 1.50 +EE5 CAH CAG CAF 120.935 1.50 +EE5 CAH CAG H8 119.748 1.50 +EE5 CAF CAG H8 119.317 1.50 +EE5 CAI CAH CAG 120.973 1.50 +EE5 CAI CAH CAR 119.486 1.50 +EE5 CAG CAH CAR 119.541 1.50 +EE5 OAA CAI NAJ 121.374 1.50 +EE5 OAA CAI CAH 124.438 1.50 +EE5 NAJ CAI CAH 114.189 1.50 +EE5 CAI NAJ CAK 121.557 1.50 +EE5 CAI NAJ H9 115.587 3.00 +EE5 CAK NAJ H9 122.855 1.50 +EE5 NAJ CAK CAL 118.050 3.00 +EE5 NAJ CAK NAS 124.344 1.50 +EE5 CAL CAK NAS 117.607 1.53 +EE5 CAK CAL SAM 111.360 3.00 +EE5 CAK CAL H10 109.453 1.50 +EE5 CAK CAL H11 109.453 1.50 +EE5 SAM CAL H10 109.367 2.17 +EE5 SAM CAL H11 109.367 2.17 +EE5 H10 CAL H11 108.072 1.50 +EE5 CAL SAM CAN 102.941 3.00 +EE5 SAM CAN CAO 120.396 3.00 +EE5 SAM CAN CAT 120.396 3.00 +EE5 CAO CAN CAT 119.208 1.50 +EE5 CAN CAO CAP 120.264 1.50 +EE5 CAN CAO H12 119.629 1.50 +EE5 CAP CAO H12 120.107 1.50 +EE5 CAO CAP CAV 120.494 1.50 +EE5 CAO CAP H13 119.510 1.50 +EE5 CAV CAP H13 119.996 1.50 +EE5 CAP CAV CAU 119.277 1.50 +EE5 CAP CAV CAW 120.362 1.50 +EE5 CAU CAV CAW 120.362 1.50 +EE5 CAV CAW OAZ 117.818 1.93 +EE5 CAV CAW OAX 117.818 1.93 +EE5 OAZ CAW OAX 124.364 2.43 +EE5 CAT CAU CAV 120.494 1.50 +EE5 CAT CAU H15 119.510 1.50 +EE5 CAV CAU H15 119.996 1.50 +EE5 CAN CAT CAU 120.264 1.50 +EE5 CAN CAT H16 119.629 1.50 +EE5 CAU CAT H16 120.107 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -202,87 +250,117 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -EE5 sp3_sp3_4 CAD CAC CAB H1 180.000 10.0 3 -EE5 const_24 CAG CAH CAI OAA 0.000 10.0 2 -EE5 const_27 OAA CAI NAJ CAK 180.000 10.0 2 -EE5 const_31 CAL CAK NAJ CAI 180.000 10.0 2 -EE5 sp2_sp3_2 NAJ CAK CAL SAM -90.000 10.0 6 -EE5 sp3_sp3_1 CAK CAL SAM CAN 180.000 10.0 3 -EE5 sp2_sp2_1 CAO CAN SAM CAL 180.000 5.0 2 -EE5 const_37 SAM CAN CAO CAP 180.000 10.0 2 -EE5 const_63 SAM CAN CAT CAU 180.000 10.0 2 -EE5 const_39 CAN CAO CAP CAV 0.000 10.0 2 -EE5 const_44 CAO CAP CAV CAW 180.000 10.0 2 -EE5 other_tor_3 CAB CAC CAD CAE 180.000 10.0 1 -EE5 sp2_sp2_3 CAP CAV CAW OAZ 180.000 5.0 2 -EE5 const_48 CAT CAU CAV CAW 180.000 10.0 2 -EE5 const_51 CAN CAT CAU CAV 0.000 10.0 2 -EE5 other_tor_1 CAC CAD CAE CAF 90.000 10.0 1 -EE5 const_60 CAD CAE CAQ CAY 0.000 10.0 2 -EE5 const_sp2_sp2_3 CAD CAE CAF CAG 180.000 5.0 2 -EE5 sp2_sp3_7 CAR CAQ CAY H4 150.000 10.0 6 -EE5 const_19 CAY CAQ CAR CAH 180.000 10.0 2 -EE5 const_13 CAI CAH CAR NAS 0.000 10.0 2 -EE5 const_55 CAH CAR NAS CAK 0.000 10.0 2 -EE5 const_34 CAL CAK NAS CAR 180.000 10.0 2 -EE5 const_sp2_sp2_5 CAE CAF CAG CAH 0.000 5.0 2 -EE5 const_10 CAF CAG CAH CAI 180.000 10.0 2 +EE5 const_0 CAG CAH CAI OAA 0.000 0.0 1 +EE5 const_1 OAA CAI NAJ CAK 180.000 0.0 1 +EE5 const_2 CAL CAK NAJ CAI 180.000 0.0 1 +EE5 sp2_sp3_1 NAJ CAK CAL SAM -90.000 20.0 6 +EE5 sp2_sp3_2 CAK CAL SAM CAN 180.000 20.0 3 +EE5 sp2_sp2_1 CAO CAN SAM CAL 180.000 5.0 2 +EE5 const_3 SAM CAN CAO CAP 180.000 0.0 1 +EE5 const_4 SAM CAN CAT CAU 180.000 0.0 1 +EE5 const_5 CAN CAO CAP CAV 0.000 0.0 1 +EE5 const_6 CAO CAP CAV CAW 180.000 0.0 1 +EE5 sp2_sp2_2 CAP CAV CAW OAZ 180.000 5.0 2 +EE5 const_7 CAT CAU CAV CAW 180.000 0.0 1 +EE5 const_8 CAN CAT CAU CAV 0.000 0.0 1 +EE5 const_9 CAD CAE CAQ CAY 0.000 0.0 1 +EE5 const_10 CAD CAE CAF CAG 180.000 0.0 1 +EE5 sp2_sp3_3 CAR CAQ CAY H4 150.000 20.0 6 +EE5 const_11 CAY CAQ CAR CAH 180.000 0.0 1 +EE5 const_12 CAI CAH CAR NAS 0.000 0.0 1 +EE5 const_13 CAH CAR NAS CAK 0.000 0.0 1 +EE5 const_14 CAL CAK NAS CAR 180.000 0.0 1 +EE5 const_15 CAE CAF CAG CAH 0.000 0.0 1 +EE5 const_16 CAF CAG CAH CAI 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -EE5 plan-1 CAD 0.020 -EE5 plan-1 CAE 0.020 -EE5 plan-1 CAF 0.020 -EE5 plan-1 CAG 0.020 -EE5 plan-1 CAH 0.020 -EE5 plan-1 CAI 0.020 -EE5 plan-1 CAK 0.020 -EE5 plan-1 CAL 0.020 -EE5 plan-1 CAQ 0.020 -EE5 plan-1 CAR 0.020 -EE5 plan-1 CAY 0.020 -EE5 plan-1 H7 0.020 -EE5 plan-1 H8 0.020 -EE5 plan-1 H9 0.020 -EE5 plan-1 NAJ 0.020 -EE5 plan-1 NAS 0.020 -EE5 plan-1 OAA 0.020 -EE5 plan-2 CAN 0.020 -EE5 plan-2 CAO 0.020 -EE5 plan-2 CAP 0.020 -EE5 plan-2 CAT 0.020 -EE5 plan-2 CAU 0.020 -EE5 plan-2 CAV 0.020 -EE5 plan-2 CAW 0.020 -EE5 plan-2 H12 0.020 -EE5 plan-2 H13 0.020 -EE5 plan-2 H15 0.020 -EE5 plan-2 H16 0.020 -EE5 plan-2 SAM 0.020 -EE5 plan-3 CAV 0.020 -EE5 plan-3 CAW 0.020 -EE5 plan-3 OAX 0.020 -EE5 plan-3 OAZ 0.020 +EE5 plan-1 CAG 0.020 +EE5 plan-1 CAH 0.020 +EE5 plan-1 CAI 0.020 +EE5 plan-1 CAK 0.020 +EE5 plan-1 CAL 0.020 +EE5 plan-1 CAQ 0.020 +EE5 plan-1 CAR 0.020 +EE5 plan-1 H9 0.020 +EE5 plan-1 NAJ 0.020 +EE5 plan-1 NAS 0.020 +EE5 plan-1 OAA 0.020 +EE5 plan-2 CAD 0.020 +EE5 plan-2 CAE 0.020 +EE5 plan-2 CAF 0.020 +EE5 plan-2 CAG 0.020 +EE5 plan-2 CAH 0.020 +EE5 plan-2 CAI 0.020 +EE5 plan-2 CAQ 0.020 +EE5 plan-2 CAR 0.020 +EE5 plan-2 CAY 0.020 +EE5 plan-2 H7 0.020 +EE5 plan-2 H8 0.020 +EE5 plan-2 NAS 0.020 +EE5 plan-3 CAN 0.020 +EE5 plan-3 CAO 0.020 +EE5 plan-3 CAP 0.020 +EE5 plan-3 CAT 0.020 +EE5 plan-3 CAU 0.020 +EE5 plan-3 CAV 0.020 +EE5 plan-3 CAW 0.020 +EE5 plan-3 H12 0.020 +EE5 plan-3 H13 0.020 +EE5 plan-3 H15 0.020 +EE5 plan-3 H16 0.020 +EE5 plan-3 SAM 0.020 +EE5 plan-4 CAV 0.020 +EE5 plan-4 CAW 0.020 +EE5 plan-4 OAX 0.020 +EE5 plan-4 OAZ 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +EE5 ring-1 CAR YES +EE5 ring-1 NAS YES +EE5 ring-1 CAH YES +EE5 ring-1 CAI YES +EE5 ring-1 NAJ YES +EE5 ring-1 CAK YES +EE5 ring-2 CAE YES +EE5 ring-2 CAQ YES +EE5 ring-2 CAR YES +EE5 ring-2 CAF YES +EE5 ring-2 CAG YES +EE5 ring-2 CAH YES +EE5 ring-3 CAN YES +EE5 ring-3 CAO YES +EE5 ring-3 CAP YES +EE5 ring-3 CAV YES +EE5 ring-3 CAU YES +EE5 ring-3 CAT YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -EE5 InChI InChI 1.03 InChI=1S/C20H16N2O3S/c1-3-4-13-7-10-16-18(12(13)2)21-17(22-19(16)23)11-26-15-8-5-14(6-9-15)20(24)25/h5-10H,11H2,1-2H3,(H,24,25)(H,21,22,23) -EE5 InChIKey InChI 1.03 RMIJZTKTCJJVSA-UHFFFAOYSA-N -EE5 SMILES_CANONICAL CACTVS 3.385 CC#Cc1ccc2C(=O)NC(=Nc2c1C)CSc3ccc(cc3)C(O)=O -EE5 SMILES CACTVS 3.385 CC#Cc1ccc2C(=O)NC(=Nc2c1C)CSc3ccc(cc3)C(O)=O -EE5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC#Cc1ccc2c(c1C)N=C(NC2=O)CSc3ccc(cc3)C(=O)O -EE5 SMILES "OpenEye OEToolkits" 2.0.6 CC#Cc1ccc2c(c1C)N=C(NC2=O)CSc3ccc(cc3)C(=O)O +EE5 InChI InChI 1.03 "InChI=1S/C20H16N2O3S/c1-3-4-13-7-10-16-18(12(13)2)21-17(22-19(16)23)11-26-15-8-5-14(6-9-15)20(24)25/h5-10H,11H2,1-2H3,(H,24,25)(H,21,22,23)" +EE5 InChIKey InChI 1.03 RMIJZTKTCJJVSA-UHFFFAOYSA-N +EE5 SMILES_CANONICAL CACTVS 3.385 "CC#Cc1ccc2C(=O)NC(=Nc2c1C)CSc3ccc(cc3)C(O)=O" +EE5 SMILES CACTVS 3.385 "CC#Cc1ccc2C(=O)NC(=Nc2c1C)CSc3ccc(cc3)C(O)=O" +EE5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC#Cc1ccc2c(c1C)N=C(NC2=O)CSc3ccc(cc3)C(=O)O" +EE5 SMILES "OpenEye OEToolkits" 2.0.6 "CC#Cc1ccc2c(c1C)N=C(NC2=O)CSc3ccc(cc3)C(=O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -EE5 acedrg 243 "dictionary generator" -EE5 acedrg_database 11 "data source" -EE5 rdkit 2017.03.2 "Chemoinformatics tool" -EE5 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +EE5 acedrg 326 "dictionary generator" +EE5 acedrg_database 12 "data source" +EE5 rdkit 2023.03.3 "Chemoinformatics tool" +EE5 servalcat 0.4.120 'optimization tool' diff --git a/e/EE7.cif b/e/EE7.cif index 26003efd1..87168457b 100644 --- a/e/EE7.cif +++ b/e/EE7.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,198 +7,287 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -EE7 EE7 1-{2-[4-(fluoroacetyl)piperazin-1-yl]ethyl}-4-methyl-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile NON-POLYMER 82 46 . -# +EE7 EE7 "1-{2-[4-(fluoroacetyl)piperazin-1-yl]ethyl}-4-methyl-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile" NON-POLYMER 82 46 . + data_comp_EE7 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -EE7 C4 C CR56 0 -13.208 7.081 -11.732 -EE7 C5 C CR56 0 -13.377 8.469 -11.458 -EE7 C6 C CR6 0 -12.260 9.171 -10.933 -EE7 N1 N NRD6 0 -11.103 8.491 -10.724 -EE7 N3 N NRD6 0 -12.044 6.441 -11.510 -EE7 C2 C CR16 0 -11.051 7.182 -11.017 -EE7 CAG C CR15 0 -14.714 8.910 -11.782 -EE7 CAH C CR5 0 -15.468 7.903 -12.263 -EE7 CAJ C CH2 0 -16.886 7.929 -12.709 -EE7 CAK C CT 0 -17.874 7.746 -11.575 -EE7 CAP C CH1 0 -11.256 11.330 -10.077 -EE7 CAQ C CH2 0 -11.689 11.937 -8.754 -EE7 CAR C CH2 0 -10.667 12.943 -8.239 -EE7 CAT C CH2 0 -9.845 13.369 -10.446 -EE7 CAU C CH2 0 -10.841 12.404 -11.068 -EE7 CAV C CH2 0 -9.503 15.018 -8.701 -EE7 CAW C CR6 0 -9.528 16.292 -9.518 -EE7 CAX C CR16 0 -10.741 17.001 -9.598 -EE7 CAY C CR16 0 -10.872 18.171 -10.328 -EE7 CAZ C CR56 0 -9.749 18.648 -11.005 -EE7 CBA C CR56 0 -8.508 17.970 -10.963 -EE7 CBB C CR6 0 -8.396 16.774 -10.212 -EE7 CBC C CH3 0 -7.075 16.046 -10.162 -EE7 CBE C CR5 0 -8.313 19.841 -12.264 -EE7 CBF C CR15 0 -7.604 18.733 -11.759 -EE7 CBG C CSP 0 -7.786 20.857 -13.100 -EE7 CBI C CH2 0 -10.702 20.722 -12.064 -EE7 CBJ C CH2 0 -11.134 21.551 -10.864 -EE7 CBL C CH2 0 -9.128 22.102 -9.518 -EE7 CBM C CH2 0 -8.397 23.254 -8.864 -EE7 CBO C CH2 0 -8.986 24.681 -10.714 -EE7 CBP C CH2 0 -9.725 23.532 -11.367 -EE7 CBQ C C 0 -6.562 24.453 -10.020 -EE7 CBR C CH2 0 -6.078 25.235 -11.239 -EE7 FAL F F 0 -17.736 8.691 -10.650 -EE7 FAM F F 0 -17.711 6.573 -10.972 -EE7 FAN F F 0 -19.129 7.798 -12.010 -EE7 FBT F F 0 -6.324 24.589 -12.374 -EE7 NAO N NH1 0 -12.327 10.512 -10.637 -EE7 NAS N NT 0 -10.393 13.978 -9.235 -EE7 NBD N NR5 0 -9.605 19.789 -11.788 -EE7 NBH N NSP 0 -7.356 21.657 -13.804 -EE7 NBK N NT 0 -10.244 22.605 -10.342 -EE7 NBN N NR6 0 -7.883 24.176 -9.885 -EE7 OBS O O 0 -5.735 24.114 -9.179 -EE7 SAI S S2 0 -14.628 6.460 -12.334 -EE7 H1 H H 0 -10.238 6.747 -10.859 -EE7 H2 H H 0 -15.016 9.795 -11.669 -EE7 H3 H H 0 -17.024 7.226 -13.368 -EE7 H4 H H 0 -17.060 8.782 -13.147 -EE7 H5 H H 0 -10.469 10.765 -9.903 -EE7 H6 H H 0 -12.556 12.382 -8.870 -EE7 H7 H H 0 -11.803 11.220 -8.092 -EE7 H8 H H 0 -9.840 12.481 -8.018 -EE7 H9 H H 0 -11.008 13.356 -7.426 -EE7 H10 H H 0 -9.627 14.061 -11.094 -EE7 H11 H H 0 -9.026 12.893 -10.226 -EE7 H12 H H 0 -11.636 12.898 -11.363 -EE7 H13 H H 0 -10.438 11.980 -11.857 -EE7 H14 H H 0 -9.778 15.236 -7.784 -EE7 H15 H H 0 -8.591 14.661 -8.655 -EE7 H16 H H 0 -11.488 16.674 -9.140 -EE7 H17 H H 0 -11.689 18.628 -10.362 -EE7 H18 H H 0 -6.761 16.009 -9.244 -EE7 H19 H H 0 -6.417 16.506 -10.706 -EE7 H20 H H 0 -7.192 15.143 -10.498 -EE7 H21 H H 0 -6.699 18.526 -11.917 -EE7 H22 H H 0 -10.449 21.305 -12.799 -EE7 H23 H H 0 -11.472 20.202 -12.359 -EE7 H24 H H 0 -11.330 20.934 -10.148 -EE7 H25 H H 0 -11.974 21.962 -11.109 -EE7 H26 H H 0 -8.504 21.602 -10.078 -EE7 H27 H H 0 -9.472 21.499 -8.829 -EE7 H28 H H 0 -9.011 23.735 -8.274 -EE7 H29 H H 0 -7.666 22.903 -8.318 -EE7 H30 H H 0 -9.607 25.184 -10.150 -EE7 H31 H H 0 -8.654 25.284 -11.403 -EE7 H32 H H 0 -9.115 23.057 -11.964 -EE7 H33 H H 0 -10.467 23.880 -11.900 -EE7 H34 H H 0 -5.118 25.369 -11.176 -EE7 H35 H H 0 -6.519 26.099 -11.270 -EE7 H36 H H 0 -13.082 10.918 -10.800 +EE7 C4 C1 C CR56 0 8.433 -3.007 -0.512 +EE7 C5 C2 C CR56 0 7.814 -1.786 -0.281 +EE7 C6 C3 C CR6 0 6.437 -1.680 -0.625 +EE7 N1 N1 N N20 0 5.830 -2.766 -1.157 +EE7 N3 N2 N N20 0 7.811 -4.076 -1.038 +EE7 C2 C4 C CR16 0 6.531 -3.894 -1.334 +EE7 CAG C5 C CR15 0 8.735 -0.807 0.299 +EE7 CAH C6 C CR5 0 9.980 -1.296 0.480 +EE7 CAJ C7 C CH2 0 11.194 -0.602 1.047 +EE7 CAK C8 C CT 0 11.869 0.327 0.088 +EE7 CAP C9 C CH1 0 4.302 -0.264 -0.717 +EE7 CAQ C10 C CH2 0 4.138 0.084 -2.196 +EE7 CAR C11 C CH2 0 2.702 0.455 -2.560 +EE7 CAT C12 C CH2 0 2.392 1.369 -0.316 +EE7 CAU C13 C CH2 0 3.718 0.815 0.198 +EE7 CAV C14 C CH2 0 0.444 0.981 -1.772 +EE7 CAW C15 C CR6 0 -0.652 0.671 -0.757 +EE7 CAX C16 C CR16 0 -0.999 -0.675 -0.622 +EE7 CAY C17 C CR16 0 -1.971 -1.120 0.251 +EE7 CAZ C18 C CR56 0 -2.631 -0.174 1.033 +EE7 CBA C19 C CR56 0 -2.323 1.196 0.943 +EE7 CBB C20 C CR6 0 -1.311 1.639 0.033 +EE7 CBC C21 C CH3 0 -0.994 3.115 -0.056 +EE7 CBE C22 C CR5 0 -3.967 0.921 2.494 +EE7 CBF C23 C CR15 0 -3.182 1.864 1.876 +EE7 CBG C24 C CSP 0 -4.953 1.190 3.482 +EE7 CBI C25 C CH2 0 -4.257 -1.605 2.383 +EE7 CBJ C26 C CH2 0 -5.369 -2.031 1.443 +EE7 CBL C27 C CH2 0 -6.333 -0.733 -0.475 +EE7 CBM C28 C CH2 0 -7.006 0.584 -0.815 +EE7 CBO C29 C CH2 0 -8.220 0.510 1.317 +EE7 CBP C30 C CH2 0 -7.557 -0.811 1.652 +EE7 CBQ C31 C C 0 -9.527 0.925 -0.741 +EE7 CBR C32 C CH2 0 -9.632 1.504 -2.159 +EE7 FAL F1 F F 0 11.048 1.271 -0.368 +EE7 FAM F2 F F 0 12.901 0.961 0.641 +EE7 FAN F3 F F 0 12.345 -0.308 -0.982 +EE7 FBT F4 F F 0 -10.931 1.887 -2.482 +EE7 NAO N3 N NH1 0 5.719 -0.526 -0.452 +EE7 NAS N4 N N30 0 1.807 0.540 -1.389 +EE7 NBD N5 N NH0 0 -3.642 -0.332 1.989 +EE7 NBH N6 N NSP 0 -5.746 1.405 4.274 +EE7 NBK N7 N N30 0 -6.207 -0.905 1.008 +EE7 NBN N8 N NH0 0 -8.322 0.706 -0.146 +EE7 OBS O1 O O 0 -10.593 0.633 -0.212 +EE7 SAI S1 S S2 0 10.084 -2.955 -0.037 +EE7 H1 H1 H H 0 6.064 -4.624 -1.704 +EE7 H2 H2 H H 0 8.509 0.067 0.525 +EE7 H3 H3 H H 0 11.841 -1.285 1.336 +EE7 H4 H4 H H 0 10.921 -0.092 1.844 +EE7 H5 H5 H H 0 3.799 -1.097 -0.546 +EE7 H6 H6 H H 0 4.421 -0.688 -2.739 +EE7 H7 H7 H H 0 4.733 0.839 -2.415 +EE7 H8 H8 H H 0 2.710 1.312 -3.029 +EE7 H9 H9 H H 0 2.357 -0.217 -3.177 +EE7 H10 H10 H H 0 2.534 2.278 -0.644 +EE7 H11 H11 H H 0 1.771 1.419 0.433 +EE7 H12 H12 H H 0 3.583 0.433 1.097 +EE7 H13 H13 H H 0 4.366 1.554 0.280 +EE7 H14 H14 H H 0 0.457 1.941 -1.978 +EE7 H15 H15 H H 0 0.197 0.556 -2.624 +EE7 H16 H16 H H 0 -0.554 -1.310 -1.150 +EE7 H17 H17 H H 0 -2.179 -2.041 0.313 +EE7 H18 H18 H H 0 -0.048 3.255 0.104 +EE7 H19 H19 H H 0 -1.504 3.608 0.604 +EE7 H20 H20 H H 0 -1.221 3.440 -0.942 +EE7 H21 H21 H H 0 -3.214 2.787 2.047 +EE7 H22 H22 H H 0 -4.614 -1.522 3.288 +EE7 H23 H23 H H 0 -3.568 -2.299 2.397 +EE7 H24 H24 H H 0 -5.909 -2.697 1.902 +EE7 H25 H25 H H 0 -4.952 -2.461 0.676 +EE7 H26 H26 H H 0 -6.855 -1.476 -0.853 +EE7 H27 H27 H H 0 -5.440 -0.750 -0.886 +EE7 H28 H28 H H 0 -7.112 0.639 -1.784 +EE7 H29 H29 H H 0 -6.427 1.326 -0.535 +EE7 H30 H30 H H 0 -7.696 1.242 1.708 +EE7 H31 H31 H H 0 -9.110 0.532 1.726 +EE7 H32 H32 H H 0 -8.125 -1.553 1.345 +EE7 H33 H33 H H 0 -7.462 -0.885 2.628 +EE7 H34 H34 H H 0 -9.035 2.303 -2.238 +EE7 H35 H35 H H 0 -9.324 0.819 -2.821 +EE7 H36 H36 H H 0 6.177 0.156 -0.164 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +EE7 C4 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a]){1|C<4>,1|N<2>,1|N<3>,2|H<1>} +EE7 C5 C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]H)(C[6a]N[6a]N){1|C<3>,1|C<4>} +EE7 C6 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NC[6]H){1|C<3>,1|N<2>,1|S<2>,2|H<1>} +EE7 N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){2|C<3>} +EE7 N3 N[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]N[6a]H){3|C<3>} +EE7 C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,1|N<3>,1|S<2>} +EE7 CAG C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|N<3>,2|N<2>} +EE7 CAH C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){1|C<3>,1|N<2>} +EE7 CAJ C(C[5a]C[5a]S[5a])(CF3)(H)2 +EE7 CAK C(CC[5a]HH)(F)3 +EE7 CAP C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|N<3>,4|H<1>} +EE7 CAQ C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +EE7 CAR C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +EE7 CAT C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +EE7 CAU C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +EE7 CAV C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +EE7 CAW C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(CN[6]HH){1|H<1>,2|C<3>} +EE7 CAX C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|N<3>} +EE7 CAY C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){2|C<4>,3|C<3>} +EE7 CAZ C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<2>,1|C<3>,1|C<4>,2|H<1>} +EE7 CBA C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +EE7 CBB C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(CH3){1|N<3>,2|C<3>,2|H<1>} +EE7 CBC C(C[6a]C[5a,6a]C[6a])(H)3 +EE7 CBE C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CN){2|C<3>} +EE7 CBF C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|C<4>} +EE7 CBG C(C[5a]C[5a]N[5a])(N) +EE7 CBI C(N[5a]C[5a,6a]C[5a])(CN[6]HH)(H)2 +EE7 CBJ C(N[6]C[6]2)(CN[5a]HH)(H)2 +EE7 CBL C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +EE7 CBM C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +EE7 CBO C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +EE7 CBP C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +EE7 CBQ C(N[6]C[6]2)(CFHH)(O) +EE7 CBR C(CN[6]O)(F)(H)2 +EE7 FAL F(CCFF) +EE7 FAM F(CCFF) +EE7 FAN F(CCFF) +EE7 FBT F(CCHH) +EE7 NAO N(C[6a]C[5a,6a]N[6a])(C[6]C[6]2H)(H) +EE7 NAS N[6](C[6]C[6]HH)2(CC[6a]HH){1|C<4>,4|H<1>} +EE7 NBD N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){2|C<3>,2|H<1>} +EE7 NBH N(CC[5a]) +EE7 NBK N[6](C[6]C[6]HH)2(CCHH){1|N<3>,4|H<1>} +EE7 NBN N[6](C[6]C[6]HH)2(CCO){1|N<3>,4|H<1>} +EE7 OBS O(CN[6]C) +EE7 SAI S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|H<1>,2|C<3>} +EE7 H1 H(C[6a]N[6a]2) +EE7 H2 H(C[5a]C[5a,6a]C[5a]) +EE7 H3 H(CC[5a]CH) +EE7 H4 H(CC[5a]CH) +EE7 H5 H(C[6]C[6]2N) +EE7 H6 H(C[6]C[6]2H) +EE7 H7 H(C[6]C[6]2H) +EE7 H8 H(C[6]C[6]N[6]H) +EE7 H9 H(C[6]C[6]N[6]H) +EE7 H10 H(C[6]C[6]N[6]H) +EE7 H11 H(C[6]C[6]N[6]H) +EE7 H12 H(C[6]C[6]2H) +EE7 H13 H(C[6]C[6]2H) +EE7 H14 H(CC[6a]N[6]H) +EE7 H15 H(CC[6a]N[6]H) +EE7 H16 H(C[6a]C[6a]2) +EE7 H17 H(C[6a]C[5a,6a]C[6a]) +EE7 H18 H(CC[6a]HH) +EE7 H19 H(CC[6a]HH) +EE7 H20 H(CC[6a]HH) +EE7 H21 H(C[5a]C[5a,6a]C[5a]) +EE7 H22 H(CN[5a]CH) +EE7 H23 H(CN[5a]CH) +EE7 H24 H(CN[6]CH) +EE7 H25 H(CN[6]CH) +EE7 H26 H(C[6]C[6]N[6]H) +EE7 H27 H(C[6]C[6]N[6]H) +EE7 H28 H(C[6]C[6]N[6]H) +EE7 H29 H(C[6]C[6]N[6]H) +EE7 H30 H(C[6]C[6]N[6]H) +EE7 H31 H(C[6]C[6]N[6]H) +EE7 H32 H(C[6]C[6]N[6]H) +EE7 H33 H(C[6]C[6]N[6]H) +EE7 H34 H(CCFH) +EE7 H35 H(CCFH) +EE7 H36 H(NC[6a]C[6]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -EE7 CBG NBH TRIPLE n 1.149 0.0200 1.149 0.0200 -EE7 CBE CBG SINGLE n 1.417 0.0100 1.417 0.0100 -EE7 CBE NBD SINGLE y 1.371 0.0118 1.371 0.0118 -EE7 CBE CBF DOUBLE y 1.417 0.0200 1.417 0.0200 -EE7 CBI NBD SINGLE n 1.462 0.0100 1.462 0.0100 -EE7 CBI CBJ SINGLE n 1.516 0.0100 1.516 0.0100 -EE7 CAH CAJ SINGLE n 1.486 0.0100 1.486 0.0100 -EE7 CAJ CAK SINGLE n 1.515 0.0200 1.515 0.0200 -EE7 CAZ NBD SINGLE y 1.385 0.0120 1.385 0.0120 -EE7 CBA CBF SINGLE y 1.429 0.0113 1.429 0.0113 -EE7 CAH SAI SINGLE y 1.695 0.0200 1.695 0.0200 -EE7 CAG CAH DOUBLE y 1.338 0.0151 1.338 0.0151 -EE7 C4 SAI SINGLE y 1.695 0.0200 1.695 0.0200 -EE7 C5 CAG SINGLE y 1.432 0.0110 1.432 0.0110 -EE7 CBO CBP SINGLE n 1.512 0.0100 1.512 0.0100 -EE7 CBP NBK SINGLE n 1.469 0.0137 1.469 0.0137 -EE7 CAK FAN SINGLE n 1.329 0.0135 1.329 0.0135 -EE7 CAT CAU SINGLE n 1.517 0.0183 1.517 0.0183 -EE7 CAP CAU SINGLE n 1.517 0.0100 1.517 0.0100 -EE7 CAZ CBA DOUBLE y 1.410 0.0100 1.410 0.0100 -EE7 CAY CAZ SINGLE y 1.392 0.0100 1.392 0.0100 -EE7 CBA CBB SINGLE y 1.406 0.0127 1.406 0.0127 -EE7 C4 C5 DOUBLE y 1.401 0.0200 1.401 0.0200 -EE7 C4 N3 SINGLE y 1.338 0.0176 1.338 0.0176 -EE7 CBJ NBK SINGLE n 1.467 0.0119 1.467 0.0119 -EE7 C5 C6 SINGLE y 1.414 0.0103 1.414 0.0103 -EE7 CAK FAM SINGLE n 1.329 0.0135 1.329 0.0135 -EE7 CAK FAL SINGLE n 1.329 0.0135 1.329 0.0135 -EE7 N3 C2 DOUBLE y 1.330 0.0100 1.330 0.0100 -EE7 CAT NAS SINGLE n 1.458 0.0100 1.458 0.0100 -EE7 CBR FBT SINGLE n 1.328 0.0174 1.328 0.0174 -EE7 C6 NAO SINGLE n 1.351 0.0200 1.351 0.0200 -EE7 C6 N1 DOUBLE y 1.353 0.0100 1.353 0.0100 -EE7 CBB CBC SINGLE n 1.505 0.0100 1.505 0.0100 -EE7 CAW CBB DOUBLE y 1.403 0.0111 1.403 0.0111 -EE7 CAX CAY DOUBLE y 1.375 0.0200 1.375 0.0200 -EE7 CBO NBN SINGLE n 1.462 0.0100 1.462 0.0100 -EE7 CAP NAO SINGLE n 1.457 0.0100 1.457 0.0100 -EE7 N1 C2 SINGLE y 1.339 0.0100 1.339 0.0100 -EE7 CBL NBK SINGLE n 1.469 0.0137 1.469 0.0137 -EE7 CAP CAQ SINGLE n 1.517 0.0100 1.517 0.0100 -EE7 CBQ CBR SINGLE n 1.524 0.0114 1.524 0.0114 -EE7 CAW CAX SINGLE y 1.398 0.0200 1.398 0.0200 -EE7 CAV CAW SINGLE n 1.509 0.0100 1.509 0.0100 -EE7 CAV NAS SINGLE n 1.465 0.0100 1.465 0.0100 -EE7 CAR NAS SINGLE n 1.458 0.0100 1.458 0.0100 -EE7 CBL CBM SINGLE n 1.512 0.0100 1.512 0.0100 -EE7 CBQ NBN SINGLE n 1.346 0.0100 1.346 0.0100 -EE7 CBM NBN SINGLE n 1.462 0.0100 1.462 0.0100 -EE7 CBQ OBS DOUBLE n 1.226 0.0100 1.226 0.0100 -EE7 CAQ CAR SINGLE n 1.517 0.0183 1.517 0.0183 -EE7 C2 H1 SINGLE n 1.082 0.0130 0.935 0.0100 -EE7 CAG H2 SINGLE n 1.082 0.0130 0.942 0.0149 -EE7 CAJ H3 SINGLE n 1.089 0.0100 0.974 0.0100 -EE7 CAJ H4 SINGLE n 1.089 0.0100 0.974 0.0100 -EE7 CAP H5 SINGLE n 1.089 0.0100 0.985 0.0100 -EE7 CAQ H6 SINGLE n 1.089 0.0100 0.982 0.0100 -EE7 CAQ H7 SINGLE n 1.089 0.0100 0.982 0.0100 -EE7 CAR H8 SINGLE n 1.089 0.0100 0.973 0.0129 -EE7 CAR H9 SINGLE n 1.089 0.0100 0.973 0.0129 -EE7 CAT H10 SINGLE n 1.089 0.0100 0.973 0.0129 -EE7 CAT H11 SINGLE n 1.089 0.0100 0.973 0.0129 -EE7 CAU H12 SINGLE n 1.089 0.0100 0.982 0.0100 -EE7 CAU H13 SINGLE n 1.089 0.0100 0.982 0.0100 -EE7 CAV H14 SINGLE n 1.089 0.0100 0.982 0.0103 -EE7 CAV H15 SINGLE n 1.089 0.0100 0.982 0.0103 -EE7 CAX H16 SINGLE n 1.082 0.0130 0.935 0.0103 -EE7 CAY H17 SINGLE n 1.082 0.0130 0.938 0.0185 -EE7 CBC H18 SINGLE n 1.089 0.0100 0.971 0.0120 -EE7 CBC H19 SINGLE n 1.089 0.0100 0.971 0.0120 -EE7 CBC H20 SINGLE n 1.089 0.0100 0.971 0.0120 -EE7 CBF H21 SINGLE n 1.082 0.0130 0.942 0.0152 -EE7 CBI H22 SINGLE n 1.089 0.0100 0.975 0.0191 -EE7 CBI H23 SINGLE n 1.089 0.0100 0.975 0.0191 -EE7 CBJ H24 SINGLE n 1.089 0.0100 0.966 0.0100 -EE7 CBJ H25 SINGLE n 1.089 0.0100 0.966 0.0100 -EE7 CBL H26 SINGLE n 1.089 0.0100 0.978 0.0109 -EE7 CBL H27 SINGLE n 1.089 0.0100 0.978 0.0109 -EE7 CBM H28 SINGLE n 1.089 0.0100 0.978 0.0161 -EE7 CBM H29 SINGLE n 1.089 0.0100 0.978 0.0161 -EE7 CBO H30 SINGLE n 1.089 0.0100 0.978 0.0161 -EE7 CBO H31 SINGLE n 1.089 0.0100 0.978 0.0161 -EE7 CBP H32 SINGLE n 1.089 0.0100 0.978 0.0109 -EE7 CBP H33 SINGLE n 1.089 0.0100 0.978 0.0109 -EE7 CBR H34 SINGLE n 1.089 0.0100 0.971 0.0145 -EE7 CBR H35 SINGLE n 1.089 0.0100 0.971 0.0145 -EE7 NAO H36 SINGLE n 1.016 0.0100 0.873 0.0200 +EE7 CBG NBH TRIPLE n 1.141 0.0100 1.141 0.0100 +EE7 CBE CBG SINGLE n 1.421 0.0100 1.421 0.0100 +EE7 CBE NBD SINGLE y 1.384 0.0131 1.384 0.0131 +EE7 CBE CBF DOUBLE y 1.376 0.0147 1.376 0.0147 +EE7 CBI NBD SINGLE n 1.463 0.0100 1.463 0.0100 +EE7 CBI CBJ SINGLE n 1.512 0.0127 1.512 0.0127 +EE7 CAH CAJ SINGLE n 1.508 0.0173 1.508 0.0173 +EE7 CAJ CAK SINGLE n 1.496 0.0100 1.496 0.0100 +EE7 CAZ NBD SINGLE y 1.390 0.0156 1.390 0.0156 +EE7 CBA CBF SINGLE y 1.434 0.0200 1.434 0.0200 +EE7 CAH SAI SINGLE y 1.743 0.0100 1.743 0.0100 +EE7 CAG CAH DOUBLE y 1.348 0.0100 1.348 0.0100 +EE7 C4 SAI SINGLE y 1.723 0.0100 1.723 0.0100 +EE7 C5 CAG SINGLE y 1.443 0.0200 1.443 0.0200 +EE7 CBO CBP SINGLE n 1.512 0.0100 1.512 0.0100 +EE7 CBP NBK SINGLE n 1.453 0.0200 1.453 0.0200 +EE7 CAK FAN SINGLE n 1.332 0.0100 1.332 0.0100 +EE7 CAT CAU SINGLE n 1.520 0.0101 1.520 0.0101 +EE7 CAP CAU SINGLE n 1.518 0.0127 1.518 0.0127 +EE7 CAZ CBA DOUBLE y 1.408 0.0100 1.408 0.0100 +EE7 CAY CAZ SINGLE y 1.393 0.0100 1.393 0.0100 +EE7 CBA CBB SINGLE y 1.423 0.0152 1.423 0.0152 +EE7 C4 C5 DOUBLE y 1.388 0.0127 1.388 0.0127 +EE7 C4 N3 SINGLE y 1.348 0.0128 1.348 0.0128 +EE7 CBJ NBK SINGLE n 1.457 0.0100 1.457 0.0100 +EE7 C5 C6 SINGLE y 1.420 0.0104 1.420 0.0104 +EE7 CAK FAM SINGLE n 1.332 0.0100 1.332 0.0100 +EE7 CAK FAL SINGLE n 1.332 0.0100 1.332 0.0100 +EE7 N3 C2 DOUBLE y 1.327 0.0100 1.327 0.0100 +EE7 CAT NAS SINGLE n 1.460 0.0100 1.460 0.0100 +EE7 CBR FBT SINGLE n 1.392 0.0116 1.392 0.0116 +EE7 C6 NAO SINGLE n 1.345 0.0188 1.345 0.0188 +EE7 C6 N1 DOUBLE y 1.349 0.0100 1.349 0.0100 +EE7 CBB CBC SINGLE n 1.507 0.0100 1.507 0.0100 +EE7 CAW CBB DOUBLE y 1.404 0.0106 1.404 0.0106 +EE7 CAX CAY DOUBLE y 1.380 0.0100 1.380 0.0100 +EE7 CBO NBN SINGLE n 1.466 0.0100 1.466 0.0100 +EE7 CAP NAO SINGLE n 1.458 0.0107 1.458 0.0107 +EE7 N1 C2 SINGLE y 1.339 0.0100 1.339 0.0100 +EE7 CBL NBK SINGLE n 1.453 0.0200 1.453 0.0200 +EE7 CAP CAQ SINGLE n 1.518 0.0127 1.518 0.0127 +EE7 CBQ CBR SINGLE n 1.523 0.0139 1.523 0.0139 +EE7 CAW CAX SINGLE y 1.395 0.0109 1.395 0.0109 +EE7 CAV CAW SINGLE n 1.507 0.0160 1.507 0.0160 +EE7 CAV NAS SINGLE n 1.467 0.0103 1.467 0.0103 +EE7 CAR NAS SINGLE n 1.460 0.0100 1.460 0.0100 +EE7 CBL CBM SINGLE n 1.514 0.0100 1.514 0.0100 +EE7 CBQ NBN SINGLE n 1.346 0.0100 1.346 0.0100 +EE7 CBM NBN SINGLE n 1.466 0.0100 1.466 0.0100 +EE7 CBQ OBS DOUBLE n 1.223 0.0100 1.223 0.0100 +EE7 CAQ CAR SINGLE n 1.520 0.0101 1.520 0.0101 +EE7 C2 H1 SINGLE n 1.085 0.0150 0.942 0.0105 +EE7 CAG H2 SINGLE n 1.085 0.0150 0.930 0.0100 +EE7 CAJ H3 SINGLE n 1.092 0.0100 0.985 0.0142 +EE7 CAJ H4 SINGLE n 1.092 0.0100 0.985 0.0142 +EE7 CAP H5 SINGLE n 1.092 0.0100 0.987 0.0100 +EE7 CAQ H6 SINGLE n 1.092 0.0100 0.986 0.0100 +EE7 CAQ H7 SINGLE n 1.092 0.0100 0.986 0.0100 +EE7 CAR H8 SINGLE n 1.092 0.0100 0.973 0.0187 +EE7 CAR H9 SINGLE n 1.092 0.0100 0.973 0.0187 +EE7 CAT H10 SINGLE n 1.092 0.0100 0.973 0.0187 +EE7 CAT H11 SINGLE n 1.092 0.0100 0.973 0.0187 +EE7 CAU H12 SINGLE n 1.092 0.0100 0.986 0.0100 +EE7 CAU H13 SINGLE n 1.092 0.0100 0.986 0.0100 +EE7 CAV H14 SINGLE n 1.092 0.0100 0.982 0.0141 +EE7 CAV H15 SINGLE n 1.092 0.0100 0.982 0.0141 +EE7 CAX H16 SINGLE n 1.085 0.0150 0.938 0.0104 +EE7 CAY H17 SINGLE n 1.085 0.0150 0.947 0.0200 +EE7 CBC H18 SINGLE n 1.092 0.0100 0.970 0.0125 +EE7 CBC H19 SINGLE n 1.092 0.0100 0.970 0.0125 +EE7 CBC H20 SINGLE n 1.092 0.0100 0.970 0.0125 +EE7 CBF H21 SINGLE n 1.085 0.0150 0.939 0.0100 +EE7 CBI H22 SINGLE n 1.092 0.0100 0.978 0.0181 +EE7 CBI H23 SINGLE n 1.092 0.0100 0.978 0.0181 +EE7 CBJ H24 SINGLE n 1.092 0.0100 0.972 0.0123 +EE7 CBJ H25 SINGLE n 1.092 0.0100 0.972 0.0123 +EE7 CBL H26 SINGLE n 1.092 0.0100 0.983 0.0115 +EE7 CBL H27 SINGLE n 1.092 0.0100 0.983 0.0115 +EE7 CBM H28 SINGLE n 1.092 0.0100 0.980 0.0181 +EE7 CBM H29 SINGLE n 1.092 0.0100 0.980 0.0181 +EE7 CBO H30 SINGLE n 1.092 0.0100 0.980 0.0181 +EE7 CBO H31 SINGLE n 1.092 0.0100 0.980 0.0181 +EE7 CBP H32 SINGLE n 1.092 0.0100 0.983 0.0115 +EE7 CBP H33 SINGLE n 1.092 0.0100 0.983 0.0115 +EE7 CBR H34 SINGLE n 1.092 0.0100 1.000 0.0200 +EE7 CBR H35 SINGLE n 1.092 0.0100 1.000 0.0200 +EE7 NAO H36 SINGLE n 1.013 0.0120 0.869 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -207,166 +295,167 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -EE7 SAI C4 C5 108.558 3.00 -EE7 SAI C4 N3 129.030 3.00 -EE7 C5 C4 N3 122.412 2.68 -EE7 CAG C5 C4 107.004 1.50 -EE7 CAG C5 C6 134.556 2.40 -EE7 C4 C5 C6 118.440 1.50 -EE7 C5 C6 NAO 123.074 2.29 -EE7 C5 C6 N1 118.749 1.50 -EE7 NAO C6 N1 118.177 1.88 -EE7 C6 N1 C2 118.322 1.50 -EE7 C4 N3 C2 115.778 1.50 -EE7 N3 C2 N1 126.299 1.50 -EE7 N3 C2 H1 116.871 1.50 -EE7 N1 C2 H1 116.831 1.50 -EE7 CAH CAG C5 107.321 1.50 -EE7 CAH CAG H2 126.613 1.50 -EE7 C5 CAG H2 126.066 1.50 -EE7 CAJ CAH SAI 120.145 3.00 -EE7 CAJ CAH CAG 131.297 2.41 -EE7 SAI CAH CAG 108.558 3.00 -EE7 CAH CAJ CAK 113.284 1.50 -EE7 CAH CAJ H3 108.883 1.50 -EE7 CAH CAJ H4 108.883 1.50 -EE7 CAK CAJ H3 109.072 1.50 -EE7 CAK CAJ H4 109.072 1.50 -EE7 H3 CAJ H4 107.724 1.50 -EE7 CAJ CAK FAN 111.267 1.50 -EE7 CAJ CAK FAM 111.267 1.50 -EE7 CAJ CAK FAL 111.267 1.50 -EE7 FAN CAK FAM 107.197 1.50 -EE7 FAN CAK FAL 107.197 1.50 -EE7 FAM CAK FAL 107.197 1.50 -EE7 CAU CAP NAO 111.209 2.04 -EE7 CAU CAP CAQ 110.769 1.50 -EE7 CAU CAP H5 107.655 1.50 -EE7 NAO CAP CAQ 111.209 2.04 -EE7 NAO CAP H5 108.206 1.50 -EE7 CAQ CAP H5 107.655 1.50 -EE7 CAP CAQ CAR 110.795 1.50 -EE7 CAP CAQ H6 109.341 1.50 -EE7 CAP CAQ H7 109.341 1.50 -EE7 CAR CAQ H6 109.507 1.50 -EE7 CAR CAQ H7 109.507 1.50 -EE7 H6 CAQ H7 108.048 1.50 -EE7 NAS CAR CAQ 111.032 1.50 -EE7 NAS CAR H8 109.373 1.50 -EE7 NAS CAR H9 109.373 1.50 -EE7 CAQ CAR H8 109.494 1.50 -EE7 CAQ CAR H9 109.494 1.50 -EE7 H8 CAR H9 108.159 1.50 -EE7 CAU CAT NAS 111.032 1.50 -EE7 CAU CAT H10 109.494 1.50 -EE7 CAU CAT H11 109.494 1.50 -EE7 NAS CAT H10 109.373 1.50 -EE7 NAS CAT H11 109.373 1.50 -EE7 H10 CAT H11 108.159 1.50 -EE7 CAT CAU CAP 110.795 1.50 -EE7 CAT CAU H12 109.507 1.50 -EE7 CAT CAU H13 109.507 1.50 -EE7 CAP CAU H12 109.341 1.50 -EE7 CAP CAU H13 109.341 1.50 -EE7 H12 CAU H13 108.048 1.50 -EE7 CAW CAV NAS 113.178 1.54 -EE7 CAW CAV H14 109.072 1.50 -EE7 CAW CAV H15 109.072 1.50 -EE7 NAS CAV H14 108.958 1.50 -EE7 NAS CAV H15 108.958 1.50 -EE7 H14 CAV H15 107.841 1.50 -EE7 CBB CAW CAX 120.354 1.50 -EE7 CBB CAW CAV 119.929 1.78 -EE7 CAX CAW CAV 119.717 1.50 -EE7 CAY CAX CAW 122.186 1.50 -EE7 CAY CAX H16 118.726 1.50 -EE7 CAW CAX H16 119.088 1.50 -EE7 CAZ CAY CAX 117.488 1.50 -EE7 CAZ CAY H17 121.246 1.50 -EE7 CAX CAY H17 121.266 1.50 -EE7 NBD CAZ CBA 108.289 1.50 -EE7 NBD CAZ CAY 129.789 1.50 -EE7 CBA CAZ CAY 121.921 1.50 -EE7 CBF CBA CAZ 107.423 1.50 -EE7 CBF CBA CBB 134.054 3.00 -EE7 CAZ CBA CBB 118.523 1.50 -EE7 CBA CBB CBC 120.023 1.50 -EE7 CBA CBB CAW 119.527 1.50 -EE7 CBC CBB CAW 120.450 1.50 -EE7 CBB CBC H18 109.472 1.50 -EE7 CBB CBC H19 109.472 1.50 -EE7 CBB CBC H20 109.472 1.50 -EE7 H18 CBC H19 109.424 1.50 -EE7 H18 CBC H20 109.424 1.50 -EE7 H19 CBC H20 109.424 1.50 -EE7 CBG CBE NBD 124.599 1.50 -EE7 CBG CBE CBF 127.228 2.24 -EE7 NBD CBE CBF 108.173 1.50 -EE7 CBE CBF CBA 107.973 1.50 -EE7 CBE CBF H21 126.425 1.50 -EE7 CBA CBF H21 125.602 1.50 -EE7 NBH CBG CBE 178.257 1.50 -EE7 NBD CBI CBJ 112.322 1.50 -EE7 NBD CBI H22 108.820 1.50 -EE7 NBD CBI H23 108.820 1.50 -EE7 CBJ CBI H22 109.478 2.23 -EE7 CBJ CBI H23 109.478 2.23 -EE7 H22 CBI H23 107.991 1.50 -EE7 CBI CBJ NBK 113.409 2.39 -EE7 CBI CBJ H24 108.071 1.67 -EE7 CBI CBJ H25 108.071 1.67 -EE7 NBK CBJ H24 109.662 1.50 -EE7 NBK CBJ H25 109.662 1.50 -EE7 H24 CBJ H25 107.868 1.50 -EE7 NBK CBL CBM 110.891 1.50 -EE7 NBK CBL H26 109.491 1.50 -EE7 NBK CBL H27 109.491 1.50 -EE7 CBM CBL H26 109.532 1.50 -EE7 CBM CBL H27 109.532 1.50 -EE7 H26 CBL H27 108.187 1.50 -EE7 CBL CBM NBN 110.526 1.50 -EE7 CBL CBM H28 109.532 1.50 -EE7 CBL CBM H29 109.532 1.50 -EE7 NBN CBM H28 109.471 1.50 -EE7 NBN CBM H29 109.471 1.50 -EE7 H28 CBM H29 108.187 1.50 -EE7 CBP CBO NBN 110.526 1.50 -EE7 CBP CBO H30 109.532 1.50 -EE7 CBP CBO H31 109.532 1.50 -EE7 NBN CBO H30 109.471 1.50 -EE7 NBN CBO H31 109.471 1.50 -EE7 H30 CBO H31 108.187 1.50 -EE7 CBO CBP NBK 110.891 1.50 -EE7 CBO CBP H32 109.532 1.50 -EE7 CBO CBP H33 109.532 1.50 -EE7 NBK CBP H32 109.491 1.50 -EE7 NBK CBP H33 109.491 1.50 -EE7 H32 CBP H33 108.187 1.50 -EE7 CBR CBQ NBN 117.459 1.50 -EE7 CBR CBQ OBS 120.716 1.91 -EE7 NBN CBQ OBS 121.825 1.50 -EE7 FBT CBR CBQ 111.785 1.69 -EE7 FBT CBR H34 108.415 2.17 -EE7 FBT CBR H35 108.415 2.17 -EE7 CBQ CBR H34 109.559 1.50 -EE7 CBQ CBR H35 109.559 1.50 -EE7 H34 CBR H35 109.375 1.50 -EE7 C6 NAO CAP 123.034 2.33 -EE7 C6 NAO H36 118.342 1.52 -EE7 CAP NAO H36 118.624 1.57 -EE7 CAT NAS CAV 110.624 1.50 -EE7 CAT NAS CAR 109.879 1.50 -EE7 CAV NAS CAR 110.624 1.50 -EE7 CBE NBD CBI 127.896 1.50 -EE7 CBE NBD CAZ 108.142 2.36 -EE7 CBI NBD CAZ 123.962 1.70 -EE7 CBP NBK CBJ 111.219 1.66 -EE7 CBP NBK CBL 108.582 1.50 -EE7 CBJ NBK CBL 111.219 1.66 -EE7 CBO NBN CBQ 123.605 3.00 -EE7 CBO NBN CBM 112.790 1.50 -EE7 CBQ NBN CBM 123.605 3.00 -EE7 CAH SAI C4 108.558 3.00 +EE7 SAI C4 C5 111.201 1.50 +EE7 SAI C4 N3 124.785 1.50 +EE7 C5 C4 N3 124.014 1.50 +EE7 CAG C5 C4 110.837 1.50 +EE7 CAG C5 C6 131.283 3.00 +EE7 C4 C5 C6 117.880 3.00 +EE7 C5 C6 NAO 123.446 1.50 +EE7 C5 C6 N1 118.512 1.50 +EE7 NAO C6 N1 118.042 3.00 +EE7 C6 N1 C2 118.064 1.50 +EE7 C4 N3 C2 115.626 1.50 +EE7 N3 C2 N1 125.904 1.50 +EE7 N3 C2 H1 117.524 1.50 +EE7 N1 C2 H1 116.572 1.50 +EE7 CAH CAG C5 111.350 1.50 +EE7 CAH CAG H2 122.946 1.50 +EE7 C5 CAG H2 125.704 1.50 +EE7 CAJ CAH SAI 120.132 1.50 +EE7 CAJ CAH CAG 128.850 1.68 +EE7 SAI CAH CAG 111.018 1.50 +EE7 CAH CAJ CAK 113.837 3.00 +EE7 CAH CAJ H3 108.766 1.50 +EE7 CAH CAJ H4 108.766 1.50 +EE7 CAK CAJ H3 108.886 1.50 +EE7 CAK CAJ H4 108.886 1.50 +EE7 H3 CAJ H4 107.743 1.50 +EE7 CAJ CAK FAN 112.529 1.50 +EE7 CAJ CAK FAM 112.529 1.50 +EE7 CAJ CAK FAL 112.529 1.50 +EE7 FAN CAK FAM 106.564 1.50 +EE7 FAN CAK FAL 106.564 1.50 +EE7 FAM CAK FAL 106.564 1.50 +EE7 CAU CAP NAO 110.857 3.00 +EE7 CAU CAP CAQ 110.630 1.50 +EE7 CAU CAP H5 107.760 1.78 +EE7 NAO CAP CAQ 110.857 3.00 +EE7 NAO CAP H5 108.403 1.50 +EE7 CAQ CAP H5 107.760 1.78 +EE7 CAP CAQ CAR 110.411 1.50 +EE7 CAP CAQ H6 109.327 1.50 +EE7 CAP CAQ H7 109.327 1.50 +EE7 CAR CAQ H6 109.588 1.50 +EE7 CAR CAQ H7 109.588 1.50 +EE7 H6 CAQ H7 108.077 1.50 +EE7 NAS CAR CAQ 110.962 1.50 +EE7 NAS CAR H8 109.362 1.50 +EE7 NAS CAR H9 109.362 1.50 +EE7 CAQ CAR H8 109.461 1.50 +EE7 CAQ CAR H9 109.461 1.50 +EE7 H8 CAR H9 108.220 1.50 +EE7 CAU CAT NAS 110.962 1.50 +EE7 CAU CAT H10 109.461 1.50 +EE7 CAU CAT H11 109.461 1.50 +EE7 NAS CAT H10 109.362 1.50 +EE7 NAS CAT H11 109.362 1.50 +EE7 H10 CAT H11 108.220 1.50 +EE7 CAT CAU CAP 110.411 1.50 +EE7 CAT CAU H12 109.588 1.50 +EE7 CAT CAU H13 109.588 1.50 +EE7 CAP CAU H12 109.327 1.50 +EE7 CAP CAU H13 109.327 1.50 +EE7 H12 CAU H13 108.077 1.50 +EE7 CAW CAV NAS 113.238 2.34 +EE7 CAW CAV H14 109.180 1.50 +EE7 CAW CAV H15 109.180 1.50 +EE7 NAS CAV H14 108.907 1.50 +EE7 NAS CAV H15 108.907 1.50 +EE7 H14 CAV H15 107.874 3.00 +EE7 CBB CAW CAX 120.287 1.50 +EE7 CBB CAW CAV 120.020 3.00 +EE7 CAX CAW CAV 119.694 1.75 +EE7 CAY CAX CAW 122.110 1.50 +EE7 CAY CAX H16 118.725 1.50 +EE7 CAW CAX H16 119.165 1.50 +EE7 CAZ CAY CAX 117.666 1.50 +EE7 CAZ CAY H17 121.213 1.50 +EE7 CAX CAY H17 121.121 1.50 +EE7 NBD CAZ CBA 108.239 1.50 +EE7 NBD CAZ CAY 129.937 1.50 +EE7 CBA CAZ CAY 121.824 1.50 +EE7 CBF CBA CAZ 107.318 1.50 +EE7 CBF CBA CBB 133.222 3.00 +EE7 CAZ CBA CBB 119.460 1.95 +EE7 CBA CBB CBC 120.373 2.46 +EE7 CBA CBB CAW 118.653 1.50 +EE7 CBC CBB CAW 120.975 1.74 +EE7 CBB CBC H18 109.469 1.50 +EE7 CBB CBC H19 109.469 1.50 +EE7 CBB CBC H20 109.469 1.50 +EE7 H18 CBC H19 109.392 1.50 +EE7 H18 CBC H20 109.392 1.50 +EE7 H19 CBC H20 109.392 1.50 +EE7 CBG CBE NBD 124.472 2.96 +EE7 CBG CBE CBF 127.349 3.00 +EE7 NBD CBE CBF 108.179 1.50 +EE7 CBE CBF CBA 107.963 3.00 +EE7 CBE CBF H21 125.528 3.00 +EE7 CBA CBF H21 126.509 1.50 +EE7 NBH CBG CBE 180.000 3.00 +EE7 NBD CBI CBJ 111.567 1.50 +EE7 NBD CBI H22 108.839 1.50 +EE7 NBD CBI H23 108.839 1.50 +EE7 CBJ CBI H22 109.462 3.00 +EE7 CBJ CBI H23 109.462 3.00 +EE7 H22 CBI H23 109.018 3.00 +EE7 CBI CBJ NBK 112.264 1.50 +EE7 CBI CBJ H24 108.414 2.20 +EE7 CBI CBJ H25 108.414 2.20 +EE7 NBK CBJ H24 109.572 1.50 +EE7 NBK CBJ H25 109.572 1.50 +EE7 H24 CBJ H25 108.296 1.50 +EE7 NBK CBL CBM 110.921 1.50 +EE7 NBK CBL H26 109.441 1.50 +EE7 NBK CBL H27 109.441 1.50 +EE7 CBM CBL H26 109.518 1.50 +EE7 CBM CBL H27 109.518 1.50 +EE7 H26 CBL H27 108.210 1.50 +EE7 CBL CBM NBN 110.592 1.50 +EE7 CBL CBM H28 109.518 1.50 +EE7 CBL CBM H29 109.518 1.50 +EE7 NBN CBM H28 109.469 1.50 +EE7 NBN CBM H29 109.469 1.50 +EE7 H28 CBM H29 108.210 1.50 +EE7 CBP CBO NBN 110.592 1.50 +EE7 CBP CBO H30 109.518 1.50 +EE7 CBP CBO H31 109.518 1.50 +EE7 NBN CBO H30 109.469 1.50 +EE7 NBN CBO H31 109.469 1.50 +EE7 H30 CBO H31 108.210 1.50 +EE7 CBO CBP NBK 110.921 1.50 +EE7 CBO CBP H32 109.518 1.50 +EE7 CBO CBP H33 109.518 1.50 +EE7 NBK CBP H32 109.441 1.50 +EE7 NBK CBP H33 109.441 1.50 +EE7 H32 CBP H33 108.210 1.50 +EE7 CBR CBQ NBN 117.520 1.64 +EE7 CBR CBQ OBS 120.641 3.00 +EE7 NBN CBQ OBS 121.839 1.57 +EE7 FBT CBR CBQ 111.816 3.00 +EE7 FBT CBR H34 109.477 2.00 +EE7 FBT CBR H35 109.477 2.00 +EE7 CBQ CBR H34 109.579 1.50 +EE7 CBQ CBR H35 109.579 1.50 +EE7 H34 CBR H35 108.280 1.50 +EE7 C6 NAO CAP 124.983 2.63 +EE7 C6 NAO H36 117.696 3.00 +EE7 CAP NAO H36 117.320 3.00 +EE7 CAT NAS CAV 110.531 1.50 +EE7 CAT NAS CAR 109.985 1.50 +EE7 CAV NAS CAR 110.531 1.50 +EE7 CBE NBD CBI 127.297 2.97 +EE7 CBE NBD CAZ 108.301 1.50 +EE7 CBI NBD CAZ 124.402 2.75 +EE7 CBP NBK CBJ 111.163 2.70 +EE7 CBP NBK CBL 108.598 1.50 +EE7 CBJ NBK CBL 111.163 2.70 +EE7 CBO NBN CBQ 123.515 3.00 +EE7 CBO NBN CBM 112.969 1.50 +EE7 CBQ NBN CBM 123.515 3.00 +EE7 CAH SAI C4 95.594 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -377,51 +466,51 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -EE7 const_sp2_sp2_1 SAI C4 C5 CAG 0.000 5.0 2 -EE7 const_64 SAI C4 N3 C2 180.000 10.0 2 -EE7 const_15 C5 C4 SAI CAH 0.000 10.0 2 -EE7 sp3_sp3_88 NAO CAP CAQ CAR 60.000 10.0 3 -EE7 sp3_sp3_7 NAO CAP CAU CAT 180.000 10.0 3 -EE7 sp2_sp3_32 C6 NAO CAP CAU 120.000 10.0 6 -EE7 sp3_sp3_31 CAP CAQ CAR NAS 60.000 10.0 3 -EE7 sp3_sp3_26 CAQ CAR NAS CAV 60.000 10.0 3 -EE7 sp3_sp3_10 NAS CAT CAU CAP -60.000 10.0 3 -EE7 sp3_sp3_20 CAU CAT NAS CAV 180.000 10.0 3 -EE7 sp2_sp3_44 CBB CAW CAV NAS -90.000 10.0 6 -EE7 sp3_sp3_95 CAW CAV NAS CAT -60.000 10.0 3 -EE7 const_67 CAV CAW CAX CAY 180.000 10.0 2 -EE7 const_30 CAV CAW CBB CBC 0.000 10.0 2 -EE7 const_43 CAW CAX CAY CAZ 0.000 10.0 2 -EE7 const_40 CAX CAY CAZ NBD 180.000 10.0 2 -EE7 const_35 NBD CAZ CBA CBF 0.000 10.0 2 -EE7 const_48 CBA CAZ NBD CBI 180.000 10.0 2 -EE7 const_sp2_sp2_8 CAG C5 C6 NAO 0.000 5.0 2 -EE7 const_23 C4 C5 CAG CAH 0.000 10.0 2 -EE7 const_34 CBF CBA CBB CBC 0.000 10.0 2 -EE7 const_59 CAZ CBA CBF CBE 0.000 10.0 2 -EE7 sp2_sp3_25 CBA CBB CBC H18 150.000 10.0 6 -EE7 const_57 CBG CBE CBF CBA 180.000 10.0 2 -EE7 other_tor_1 NBH CBG CBE NBD 90.000 10.0 1 -EE7 const_54 CBG CBE NBD CBI 0.000 10.0 2 -EE7 sp3_sp3_61 NBD CBI CBJ NBK 180.000 10.0 3 -EE7 sp2_sp3_14 CBE NBD CBI CBJ -90.000 10.0 6 -EE7 sp3_sp3_80 CBI CBJ NBK CBP -60.000 10.0 3 -EE7 sp3_sp3_100 NBK CBL CBM NBN 180.000 10.0 3 -EE7 sp3_sp3_41 CBM CBL NBK CBJ 180.000 10.0 3 -EE7 sp2_sp3_10 CBQ NBN CBM CBL 180.000 10.0 6 -EE7 const_10 NAO C6 N1 C2 180.000 10.0 2 -EE7 sp2_sp2_1 C5 C6 NAO CAP 180.000 5.0 2 -EE7 sp3_sp3_52 NBN CBO CBP NBK 60.000 10.0 3 -EE7 sp2_sp3_4 CBQ NBN CBO CBP 180.000 10.0 6 -EE7 sp3_sp3_47 CBO CBP NBK CBJ 60.000 10.0 3 -EE7 sp2_sp3_41 OBS CBQ CBR FBT -60.000 10.0 6 -EE7 sp2_sp2_5 CBR CBQ NBN CBO 180.000 5.0 2 -EE7 const_11 N3 C2 N1 C6 0.000 10.0 2 -EE7 const_13 N1 C2 N3 C4 0.000 10.0 2 -EE7 const_20 C5 CAG CAH CAJ 180.000 10.0 2 -EE7 const_18 CAJ CAH SAI C4 180.000 10.0 2 -EE7 sp2_sp3_20 SAI CAH CAJ CAK -90.000 10.0 6 -EE7 sp3_sp3_70 CAH CAJ CAK FAN 180.000 10.0 3 +EE7 const_0 SAI C4 C5 CAG 0.000 0.0 1 +EE7 const_1 SAI C4 N3 C2 180.000 0.0 1 +EE7 const_2 C5 C4 SAI CAH 0.000 0.0 1 +EE7 sp3_sp3_1 NAO CAP CAQ CAR 60.000 10.0 3 +EE7 sp3_sp3_2 NAO CAP CAU CAT 180.000 10.0 3 +EE7 sp2_sp3_1 C6 NAO CAP CAU 120.000 20.0 6 +EE7 sp3_sp3_3 CAP CAQ CAR NAS 60.000 10.0 3 +EE7 sp3_sp3_4 CAQ CAR NAS CAV 60.000 10.0 3 +EE7 sp3_sp3_5 NAS CAT CAU CAP -60.000 10.0 3 +EE7 sp3_sp3_6 CAU CAT NAS CAV 180.000 10.0 3 +EE7 sp2_sp3_2 CBB CAW CAV NAS -90.000 20.0 6 +EE7 sp3_sp3_7 CAW CAV NAS CAT -60.000 10.0 3 +EE7 const_3 CAV CAW CAX CAY 180.000 0.0 1 +EE7 const_4 CAV CAW CBB CBC 0.000 0.0 1 +EE7 const_5 CAW CAX CAY CAZ 0.000 0.0 1 +EE7 const_6 CAX CAY CAZ NBD 180.000 0.0 1 +EE7 const_7 NBD CAZ CBA CBF 0.000 0.0 1 +EE7 const_8 CBA CAZ NBD CBI 180.000 0.0 1 +EE7 const_9 CAG C5 C6 NAO 0.000 0.0 1 +EE7 const_10 C4 C5 CAG CAH 0.000 0.0 1 +EE7 const_11 CBF CBA CBB CBC 0.000 0.0 1 +EE7 const_12 CAZ CBA CBF CBE 0.000 0.0 1 +EE7 sp2_sp3_3 CBA CBB CBC H18 150.000 20.0 6 +EE7 const_13 CBG CBE CBF CBA 180.000 0.0 1 +EE7 const_14 CBG CBE NBD CBI 0.000 0.0 1 +EE7 sp3_sp3_8 NBD CBI CBJ NBK 180.000 10.0 3 +EE7 sp2_sp3_4 CBE NBD CBI CBJ -90.000 20.0 6 +EE7 sp3_sp3_9 CBI CBJ NBK CBP -60.000 10.0 3 +EE7 sp3_sp3_10 NBK CBL CBM NBN 180.000 10.0 3 +EE7 sp3_sp3_11 CBM CBL NBK CBJ 180.000 10.0 3 +EE7 sp2_sp3_5 CBQ NBN CBM CBL 180.000 20.0 6 +EE7 const_15 NAO C6 N1 C2 180.000 0.0 1 +EE7 sp2_sp2_1 C5 C6 NAO CAP 180.000 5.0 2 +EE7 sp3_sp3_12 NBN CBO CBP NBK 60.000 10.0 3 +EE7 sp2_sp3_6 CBQ NBN CBO CBP 180.000 20.0 6 +EE7 sp3_sp3_13 CBO CBP NBK CBJ 60.000 10.0 3 +EE7 sp2_sp3_7 OBS CBQ CBR FBT -60.000 20.0 6 +EE7 sp2_sp2_2 CBR CBQ NBN CBO 180.000 5.0 2 +EE7 const_16 N3 C2 N1 C6 0.000 0.0 1 +EE7 const_17 N1 C2 N3 C4 0.000 0.0 1 +EE7 const_18 C5 CAG CAH CAJ 180.000 0.0 1 +EE7 const_19 CAJ CAH SAI C4 180.000 0.0 1 +EE7 sp2_sp3_8 SAI CAH CAJ CAK -90.000 20.0 6 +EE7 sp3_sp3_14 CAH CAJ CAK FAN 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -430,75 +519,130 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -EE7 chir_1 CAK FAN FAM FAL both -EE7 chir_2 CAP NAO CAU CAQ both -EE7 chir_3 NAS CAV CAT CAR both -EE7 chir_4 NBK CBP CBL CBJ both +EE7 chir_1 CAK FAN FAM FAL both +EE7 chir_2 CAP NAO CAU CAQ both +EE7 chir_3 NAS CAV CAT CAR both +EE7 chir_4 NBK CBP CBL CBJ both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -EE7 plan-1 C2 0.020 -EE7 plan-1 C4 0.020 -EE7 plan-1 C5 0.020 -EE7 plan-1 C6 0.020 -EE7 plan-1 CAG 0.020 -EE7 plan-1 CAH 0.020 -EE7 plan-1 CAJ 0.020 -EE7 plan-1 H1 0.020 -EE7 plan-1 H2 0.020 -EE7 plan-1 N1 0.020 -EE7 plan-1 N3 0.020 -EE7 plan-1 NAO 0.020 -EE7 plan-1 SAI 0.020 -EE7 plan-2 CAV 0.020 -EE7 plan-2 CAW 0.020 -EE7 plan-2 CAX 0.020 -EE7 plan-2 CAY 0.020 -EE7 plan-2 CAZ 0.020 -EE7 plan-2 CBA 0.020 -EE7 plan-2 CBB 0.020 -EE7 plan-2 CBC 0.020 -EE7 plan-2 CBE 0.020 -EE7 plan-2 CBF 0.020 -EE7 plan-2 CBG 0.020 -EE7 plan-2 CBI 0.020 -EE7 plan-2 H16 0.020 -EE7 plan-2 H17 0.020 -EE7 plan-2 H21 0.020 -EE7 plan-2 NBD 0.020 -EE7 plan-3 CBQ 0.020 -EE7 plan-3 CBR 0.020 -EE7 plan-3 NBN 0.020 -EE7 plan-3 OBS 0.020 -EE7 plan-4 C6 0.020 -EE7 plan-4 CAP 0.020 -EE7 plan-4 H36 0.020 -EE7 plan-4 NAO 0.020 -EE7 plan-5 CBM 0.020 -EE7 plan-5 CBO 0.020 -EE7 plan-5 CBQ 0.020 -EE7 plan-5 NBN 0.020 +EE7 plan-1 C2 0.020 +EE7 plan-1 C4 0.020 +EE7 plan-1 C5 0.020 +EE7 plan-1 C6 0.020 +EE7 plan-1 CAG 0.020 +EE7 plan-1 H1 0.020 +EE7 plan-1 N1 0.020 +EE7 plan-1 N3 0.020 +EE7 plan-1 NAO 0.020 +EE7 plan-1 SAI 0.020 +EE7 plan-2 C4 0.020 +EE7 plan-2 C5 0.020 +EE7 plan-2 C6 0.020 +EE7 plan-2 CAG 0.020 +EE7 plan-2 CAH 0.020 +EE7 plan-2 CAJ 0.020 +EE7 plan-2 H2 0.020 +EE7 plan-2 N3 0.020 +EE7 plan-2 SAI 0.020 +EE7 plan-3 CAV 0.020 +EE7 plan-3 CAW 0.020 +EE7 plan-3 CAX 0.020 +EE7 plan-3 CAY 0.020 +EE7 plan-3 CAZ 0.020 +EE7 plan-3 CBA 0.020 +EE7 plan-3 CBB 0.020 +EE7 plan-3 CBC 0.020 +EE7 plan-3 CBF 0.020 +EE7 plan-3 H16 0.020 +EE7 plan-3 H17 0.020 +EE7 plan-3 NBD 0.020 +EE7 plan-4 CAY 0.020 +EE7 plan-4 CAZ 0.020 +EE7 plan-4 CBA 0.020 +EE7 plan-4 CBB 0.020 +EE7 plan-4 CBE 0.020 +EE7 plan-4 CBF 0.020 +EE7 plan-4 CBG 0.020 +EE7 plan-4 CBI 0.020 +EE7 plan-4 H21 0.020 +EE7 plan-4 NBD 0.020 +EE7 plan-5 CBQ 0.020 +EE7 plan-5 CBR 0.020 +EE7 plan-5 NBN 0.020 +EE7 plan-5 OBS 0.020 +EE7 plan-6 C6 0.020 +EE7 plan-6 CAP 0.020 +EE7 plan-6 H36 0.020 +EE7 plan-6 NAO 0.020 +EE7 plan-7 CBM 0.020 +EE7 plan-7 CBO 0.020 +EE7 plan-7 CBQ 0.020 +EE7 plan-7 NBN 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +EE7 ring-1 C4 YES +EE7 ring-1 C5 YES +EE7 ring-1 C6 YES +EE7 ring-1 N1 YES +EE7 ring-1 N3 YES +EE7 ring-1 C2 YES +EE7 ring-2 C4 YES +EE7 ring-2 C5 YES +EE7 ring-2 CAG YES +EE7 ring-2 CAH YES +EE7 ring-2 SAI YES +EE7 ring-3 CAP NO +EE7 ring-3 CAQ NO +EE7 ring-3 CAR NO +EE7 ring-3 CAT NO +EE7 ring-3 CAU NO +EE7 ring-3 NAS NO +EE7 ring-4 CAW YES +EE7 ring-4 CAX YES +EE7 ring-4 CAY YES +EE7 ring-4 CAZ YES +EE7 ring-4 CBA YES +EE7 ring-4 CBB YES +EE7 ring-5 CAZ YES +EE7 ring-5 CBA YES +EE7 ring-5 CBE YES +EE7 ring-5 CBF YES +EE7 ring-5 NBD YES +EE7 ring-6 CBL NO +EE7 ring-6 CBM NO +EE7 ring-6 CBO NO +EE7 ring-6 CBP NO +EE7 ring-6 NBK NO +EE7 ring-6 NBN NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -EE7 SMILES ACDLabs 12.01 c56c(c(NC1CCN(CC1)Cc2ccc3c(c2C)cc(n3CCN4CCN(CC4)C(=O)CF)C#N)ncn5)cc(s6)CC(F)(F)F -EE7 InChI InChI 1.03 InChI=1S/C32H36F4N8OS/c1-21-22(2-3-28-26(21)14-24(18-37)44(28)13-10-41-8-11-43(12-9-41)29(45)17-33)19-42-6-4-23(5-7-42)40-30-27-15-25(16-32(34,35)36)46-31(27)39-20-38-30/h2-3,14-15,20,23H,4-13,16-17,19H2,1H3,(H,38,39,40) -EE7 InChIKey InChI 1.03 LEXHBKLOMBAPDX-UHFFFAOYSA-N -EE7 SMILES_CANONICAL CACTVS 3.385 Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(CCN6CCN(CC6)C(=O)CF)c(cc15)C#N -EE7 SMILES CACTVS 3.385 Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(CCN6CCN(CC6)C(=O)CF)c(cc15)C#N -EE7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1c(ccc2c1cc(n2CCN3CCN(CC3)C(=O)CF)C#N)CN4CCC(CC4)Nc5c6cc(sc6ncn5)CC(F)(F)F -EE7 SMILES "OpenEye OEToolkits" 2.0.6 Cc1c(ccc2c1cc(n2CCN3CCN(CC3)C(=O)CF)C#N)CN4CCC(CC4)Nc5c6cc(sc6ncn5)CC(F)(F)F +EE7 SMILES ACDLabs 12.01 "c56c(c(NC1CCN(CC1)Cc2ccc3c(c2C)cc(n3CCN4CCN(CC4)C(=O)CF)C#N)ncn5)cc(s6)CC(F)(F)F" +EE7 InChI InChI 1.03 "InChI=1S/C32H36F4N8OS/c1-21-22(2-3-28-26(21)14-24(18-37)44(28)13-10-41-8-11-43(12-9-41)29(45)17-33)19-42-6-4-23(5-7-42)40-30-27-15-25(16-32(34,35)36)46-31(27)39-20-38-30/h2-3,14-15,20,23H,4-13,16-17,19H2,1H3,(H,38,39,40)" +EE7 InChIKey InChI 1.03 LEXHBKLOMBAPDX-UHFFFAOYSA-N +EE7 SMILES_CANONICAL CACTVS 3.385 "Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(CCN6CCN(CC6)C(=O)CF)c(cc15)C#N" +EE7 SMILES CACTVS 3.385 "Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(CCN6CCN(CC6)C(=O)CF)c(cc15)C#N" +EE7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(ccc2c1cc(n2CCN3CCN(CC3)C(=O)CF)C#N)CN4CCC(CC4)Nc5c6cc(sc6ncn5)CC(F)(F)F" +EE7 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(ccc2c1cc(n2CCN3CCN(CC3)C(=O)CF)C#N)CN4CCC(CC4)Nc5c6cc(sc6ncn5)CC(F)(F)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -EE7 acedrg 243 "dictionary generator" -EE7 acedrg_database 11 "data source" -EE7 rdkit 2017.03.2 "Chemoinformatics tool" -EE7 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +EE7 acedrg 326 "dictionary generator" +EE7 acedrg_database 12 "data source" +EE7 rdkit 2023.03.3 "Chemoinformatics tool" +EE7 servalcat 0.4.120 'optimization tool' diff --git a/e/EEU.cif b/e/EEU.cif index 11482a2d4..787222d4e 100644 --- a/e/EEU.cif +++ b/e/EEU.cif @@ -13,197 +13,288 @@ data_comp_EEU loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -EEU C1 C CSP 0 -13.424 1.378 -26.503 -EEU C2 C CSP 0 -12.947 0.968 -25.489 -EEU C3 C CT 0 -12.329 0.496 -24.228 -EEU O1 O OH1 0 -11.270 1.399 -23.878 -EEU C4 C CH2 0 -11.740 -0.929 -24.439 -EEU C5 C CH2 0 -12.781 -1.929 -23.881 -EEU C6 C CH1 0 -13.995 -1.065 -23.506 -EEU C7 C CH1 0 -15.059 -1.605 -22.552 -EEU C8 C CH2 0 -15.679 -2.913 -23.031 -EEU C9 C CH2 0 -16.593 -3.488 -21.960 -EEU C10 C CT 0 -13.374 0.280 -23.074 -EEU C11 C CH3 0 -12.607 0.214 -21.734 -EEU C12 C CH2 0 -14.510 1.300 -22.947 -EEU C13 C CH2 0 -15.616 0.827 -22.002 -EEU C14 C CH1 0 -16.182 -0.556 -22.386 -EEU C15 C CR66 0 -17.305 -1.081 -21.481 -EEU C16 C CR16 0 -18.205 -0.224 -20.824 -EEU C17 C CR66 0 -17.491 -2.462 -21.302 -EEU C18 C CR16 0 -18.520 -2.938 -20.482 -EEU C19 C CR6 0 -19.389 -2.073 -19.837 -EEU O2 O OH1 0 -20.394 -2.566 -19.040 -EEU C20 C CR16 0 -19.235 -0.704 -20.006 -EEU C21 C CR6 0 -14.049 1.917 -27.681 -EEU C22 C CR16 0 -15.229 1.366 -28.183 -EEU C23 C CR16 0 -13.491 3.006 -28.351 -EEU C24 C CR6 0 -15.804 1.913 -29.323 -EEU C25 C CR6 0 -14.118 3.503 -29.485 -EEU N1 N NRD6 0 -15.255 2.963 -29.957 -EEU C26 C CH2 0 -17.079 1.364 -29.916 -EEU C27 C CH2 0 -13.564 4.678 -30.251 -EEU N2 N NT 0 -18.248 2.246 -29.733 -EEU N3 N NT 0 -13.205 4.355 -31.644 -EEU O3 O O 0 -18.765 4.786 -28.391 -EEU O4 O O 0 -19.838 4.053 -31.497 -EEU O5 O OC -1 -15.350 4.699 -33.492 -EEU O6 O OC -1 -12.831 1.796 -32.913 -EEU C28 C CH2 0 -18.627 2.420 -28.321 -EEU C29 C CH2 0 -19.367 1.900 -30.620 -EEU C30 C CH2 0 -13.330 5.507 -32.546 -EEU C31 C CH2 0 -11.920 3.650 -31.749 -EEU C32 C C 0 -18.248 3.809 -27.814 -EEU C33 C C 0 -20.302 3.083 -30.865 -EEU C34 C C 0 -14.761 5.703 -33.044 -EEU C35 C C 0 -11.918 2.647 -32.900 -EEU O7 O OC -1 -17.447 3.869 -26.859 -EEU O8 O OC -1 -21.461 2.995 -30.415 -EEU O9 O O 0 -15.239 6.854 -32.970 -EEU O10 O O 0 -11.006 2.747 -33.746 -EEU H1 H H 0 -10.663 1.358 -24.471 -EEU H2 H H 0 -11.576 -1.101 -25.393 -EEU H3 H H 0 -10.888 -1.021 -23.956 -EEU H4 H H 0 -12.430 -2.394 -23.096 -EEU H5 H H 0 -13.023 -2.592 -24.558 -EEU H6 H H 0 -14.479 -0.898 -24.353 -EEU H7 H H 0 -14.648 -1.770 -21.668 -EEU H8 H H 0 -16.192 -2.752 -23.848 -EEU H9 H H 0 -14.975 -3.557 -23.238 -EEU H10 H H 0 -16.043 -3.914 -21.270 -EEU H11 H H 0 -17.153 -4.184 -22.363 -EEU H12 H H 0 -11.786 -0.300 -21.831 -EEU H13 H H 0 -13.157 -0.202 -21.053 -EEU H14 H H 0 -12.381 1.117 -21.447 -EEU H15 H H 0 -14.905 1.467 -23.827 -EEU H16 H H 0 -14.148 2.149 -22.618 -EEU H17 H H 0 -16.340 1.490 -22.026 -EEU H18 H H 0 -15.271 0.793 -21.083 -EEU H19 H H 0 -16.582 -0.449 -23.277 -EEU H20 H H 0 -18.118 0.708 -20.927 -EEU H21 H H 0 -18.623 -3.872 -20.369 -EEU H22 H H 0 -20.654 -2.121 -18.351 -EEU H23 H H 0 -19.820 -0.107 -19.573 -EEU H24 H H 0 -15.630 0.627 -27.749 -EEU H25 H H 0 -12.692 3.398 -28.031 -EEU H26 H H 0 -17.269 0.492 -29.508 -EEU H27 H H 0 -16.932 1.213 -30.874 -EEU H28 H H 0 -12.768 5.015 -29.785 -EEU H29 H H 0 -14.232 5.397 -30.243 -EEU H34 H H 0 -18.192 1.760 -27.756 -EEU H35 H H 0 -19.585 2.307 -28.200 -EEU H36 H H 0 -19.883 1.176 -30.228 -EEU H37 H H 0 -19.046 1.589 -31.482 -EEU H38 H H 0 -12.754 5.396 -33.320 -EEU H39 H H 0 -13.046 6.318 -32.090 -EEU H40 H H 0 -11.714 3.171 -30.929 -EEU H41 H H 0 -11.204 4.291 -31.895 +EEU C1 C01 C CSP 0 -13.351 1.306 -26.568 +EEU C2 C02 C CSP 0 -12.851 0.927 -25.551 +EEU C3 C03 C CT 0 -12.256 0.455 -24.281 +EEU O1 O01 O OH1 0 -11.068 1.249 -24.127 +EEU C4 C04 C CH2 0 -11.871 -1.054 -24.457 +EEU C5 C05 C CH2 0 -12.909 -1.885 -23.689 +EEU C6 C06 C CH1 0 -14.035 -0.885 -23.359 +EEU C7 C07 C CH1 0 -15.144 -1.231 -22.346 +EEU C8 C08 C CH2 0 -15.838 -2.575 -22.596 +EEU C9 C09 C CH2 0 -16.823 -2.900 -21.481 +EEU C10 C10 C CT 0 -13.297 0.462 -23.090 +EEU C11 C11 C CH3 0 -12.494 0.544 -21.749 +EEU C12 C12 C CH2 0 -14.357 1.580 -23.081 +EEU C13 C13 C CH2 0 -15.567 1.303 -22.164 +EEU C14 C14 C CH1 0 -16.213 -0.094 -22.337 +EEU C15 C15 C CR66 0 -17.385 -0.407 -21.385 +EEU C16 C16 C CR16 0 -18.259 0.576 -20.891 +EEU C17 C17 C CR66 0 -17.667 -1.733 -21.014 +EEU C18 C18 C CR16 0 -18.734 -2.020 -20.161 +EEU C19 C19 C CR6 0 -19.563 -1.027 -19.678 +EEU O2 O02 O OH1 0 -20.596 -1.394 -18.848 +EEU C20 C20 C CR16 0 -19.320 0.286 -20.046 +EEU C21 C21 C CR6 0 -13.979 1.755 -27.768 +EEU C22 C22 C CR16 0 -15.117 1.122 -28.264 +EEU C23 C23 C CR16 0 -13.484 2.842 -28.486 +EEU C24 C24 C CR6 0 -15.717 1.583 -29.426 +EEU C25 C25 C CR6 0 -14.122 3.253 -29.648 +EEU N1 N01 N N20 0 -15.222 2.631 -30.111 +EEU C26 C26 C CH2 0 -16.949 0.927 -30.006 +EEU C27 C27 C CH2 0 -13.624 4.425 -30.461 +EEU N2 N02 N N30 0 -18.226 1.657 -29.770 +EEU N3 N N N30 0 -13.170 4.069 -31.833 +EEU O3 O03 O O 0 -18.583 4.124 -28.258 +EEU O4 O04 O O 0 -19.795 3.496 -31.629 +EEU O5 O05 O OC -1 -15.257 4.238 -33.942 +EEU O6 O06 O OC -1 -12.671 1.349 -32.933 +EEU C28 C28 C CH2 0 -18.662 1.759 -28.346 +EEU C29 C29 C CH2 0 -19.316 1.352 -30.740 +EEU C30 C30 C CH2 0 -13.357 5.141 -32.851 +EEU C31 C31 C CH2 0 -11.875 3.336 -31.917 +EEU C32 C32 C C 0 -18.241 3.066 -27.689 +EEU C33 C33 C C 0 -20.255 2.528 -30.988 +EEU C34 C34 C C 0 -14.789 5.242 -33.365 +EEU C35 C C C 0 -11.850 2.286 -33.022 +EEU O7 O07 O OC -1 -17.585 2.992 -26.628 +EEU O8 O08 O OC -1 -21.416 2.443 -30.534 +EEU O9 O09 O O 0 -15.394 6.319 -33.175 +EEU O10 O O O 0 -11.013 2.434 -33.938 +EEU H1 H1 H H 0 -10.489 0.955 -23.580 +EEU H2 H2 H H 0 -11.873 -1.304 -25.407 +EEU H3 H3 H H 0 -10.973 -1.222 -24.097 +EEU H4 H4 H H 0 -12.523 -2.268 -22.873 +EEU H5 H5 H H 0 -13.244 -2.620 -24.244 +EEU H6 H6 H H 0 -14.520 -0.770 -24.225 +EEU H7 H7 H H 0 -14.737 -1.274 -21.447 +EEU H8 H8 H H 0 -16.314 -2.553 -23.460 +EEU H9 H9 H H 0 -15.171 -3.296 -22.643 +EEU H10 H10 H H 0 -16.322 -3.250 -20.710 +EEU H11 H11 H H 0 -17.420 -3.619 -21.789 +EEU H12 H12 H H 0 -12.101 1.434 -21.654 +EEU H13 H13 H H 0 -11.773 -0.109 -21.733 +EEU H14 H14 H H 0 -13.075 0.377 -20.986 +EEU H15 H15 H H 0 -14.695 1.716 -23.987 +EEU H16 H16 H H 0 -13.940 2.423 -22.804 +EEU H17 H17 H H 0 -15.302 1.420 -21.225 +EEU H18 H18 H H 0 -16.245 1.990 -22.342 +EEU H19 H19 H H 0 -16.612 -0.086 -23.248 +EEU H20 H20 H H 0 -18.120 1.484 -21.125 +EEU H21 H21 H H 0 -18.896 -2.924 -19.913 +EEU H22 H22 H H 0 -21.071 -0.727 -18.585 +EEU H23 H23 H H 0 -19.877 0.978 -19.725 +EEU H24 H24 H H 0 -15.483 0.383 -27.801 +EEU H25 H25 H H 0 -12.713 3.296 -28.180 +EEU H26 H26 H H 0 -16.800 0.811 -30.981 +EEU H27 H27 H H 0 -17.031 0.008 -29.637 +EEU H28 H28 H H 0 -14.352 5.099 -30.508 +EEU H29 H29 H H 0 -12.879 4.869 -29.974 +EEU H34 H34 H H 0 -18.289 1.016 -27.829 +EEU H35 H35 H H 0 -19.637 1.688 -28.284 +EEU H36 H36 H H 0 -18.938 1.085 -31.602 +EEU H37 H37 H H 0 -19.843 0.595 -30.411 +EEU H38 H38 H H 0 -13.098 6.005 -32.472 +EEU H39 H39 H H 0 -12.772 4.977 -33.619 +EEU H40 H40 H H 0 -11.147 3.971 -32.071 +EEU H41 H41 H H 0 -11.687 2.886 -31.068 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +EEU C1 C(C[6a]C[6a]2)(CC[5]) +EEU C2 C(C[5]C[5,6]C[5]O)(CC[6a]) +EEU C3 C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OH){2|C<4>,5|H<1>} +EEU O1 O(C[5]C[5,6]C[5]C)(H) +EEU C4 C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>} +EEU C5 C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(H)2{1|C<2>,1|H<1>,1|O<2>,4|C<4>} +EEU C6 C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<2>,1|C<3>,1|O<2>,2|C<4>,7|H<1>} +EEU C7 C[6,6](C[6,6]C[6,6a]C[6]H)(C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(H){2|C<3>,4|C<4>,6|H<1>} +EEU C8 C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6,6a]HH)(H)2{2|C<3>,2|H<1>,3|C<4>} +EEU C9 C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>} +EEU C10 C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>} +EEU C11 C(C[5,6]C[5,6]C[5]C[6])(H)3 +EEU C12 C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6,6]HH)(H)2{1|C<2>,1|C<3>,1|O<2>,2|H<1>,3|C<4>} +EEU C13 C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[5,6]HH)(H)2{1|H<1>,2|C<3>,4|C<4>} +EEU C14 C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[5,6]C[6]H)(C[6]C[6]HH)(H){2|C<3>,3|C<4>,6|H<1>} +EEU C15 C[6,6a](C[6,6]C[6,6]C[6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<3>,3|C<4>,7|H<1>} +EEU C16 C[6a](C[6,6a]C[6,6a]C[6,6])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>,3|C<4>} +EEU C17 C[6,6a](C[6,6a]C[6,6]C[6a])(C[6a]C[6a]H)(C[6]C[6]HH){1|C<3>,1|O<2>,2|C<4>,4|H<1>} +EEU C18 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]O)(H){1|C<3>,2|C<4>,3|H<1>} +EEU C19 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(OH){1|C<3>,1|C<4>,1|H<1>} +EEU O2 O(C[6a]C[6a]2)(H) +EEU C20 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +EEU C21 C[6a](C[6a]C[6a]H)2(CC){1|N<2>,2|C<4>} +EEU C22 C[6a](C[6a]C[6a]C)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +EEU C23 C[6a](C[6a]C[6a]C)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +EEU C24 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|C<2>,1|C<3>,1|C<4>} +EEU C25 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|C<2>,1|C<3>,1|C<4>} +EEU N1 N[6a](C[6a]C[6a]C)2{1|C<3>,2|H<1>} +EEU C26 C(C[6a]C[6a]N[6a])(NCC)(H)2 +EEU C27 C(C[6a]C[6a]N[6a])(NCC)(H)2 +EEU N2 N(CC[6a]HH)(CCHH)2 +EEU N3 N(CC[6a]HH)(CCHH)2 +EEU O3 O(CCO) +EEU O4 O(CCO) +EEU O5 O(CCO) +EEU O6 O(CCO) +EEU C28 C(COO)(NCC)(H)2 +EEU C29 C(COO)(NCC)(H)2 +EEU C30 C(COO)(NCC)(H)2 +EEU C31 C(COO)(NCC)(H)2 +EEU C32 C(CHHN)(O)2 +EEU C33 C(CHHN)(O)2 +EEU C34 C(CHHN)(O)2 +EEU C35 C(CHHN)(O)2 +EEU O7 O(CCO) +EEU O8 O(CCO) +EEU O9 O(CCO) +EEU O10 O(CCO) +EEU H1 H(OC[5]) +EEU H2 H(C[5]C[5]2H) +EEU H3 H(C[5]C[5]2H) +EEU H4 H(C[5]C[5,6]C[5]H) +EEU H5 H(C[5]C[5,6]C[5]H) +EEU H6 H(C[5,6]C[5,6]C[6,6]C[5]) +EEU H7 H(C[6,6]C[5,6]C[6,6]C[6]) +EEU H8 H(C[6]C[6,6]C[6]H) +EEU H9 H(C[6]C[6,6]C[6]H) +EEU H10 H(C[6]C[6,6a]C[6]H) +EEU H11 H(C[6]C[6,6a]C[6]H) +EEU H12 H(CC[5,6]HH) +EEU H13 H(CC[5,6]HH) +EEU H14 H(CC[5,6]HH) +EEU H15 H(C[6]C[5,6]C[6]H) +EEU H16 H(C[6]C[5,6]C[6]H) +EEU H17 H(C[6]C[6,6]C[6]H) +EEU H18 H(C[6]C[6,6]C[6]H) +EEU H19 H(C[6,6]C[6,6a]C[6,6]C[6]) +EEU H20 H(C[6a]C[6,6a]C[6a]) +EEU H21 H(C[6a]C[6,6a]C[6a]) +EEU H22 H(OC[6a]) +EEU H23 H(C[6a]C[6a]2) +EEU H24 H(C[6a]C[6a]2) +EEU H25 H(C[6a]C[6a]2) +EEU H26 H(CC[6a]HN) +EEU H27 H(CC[6a]HN) +EEU H28 H(CC[6a]HN) +EEU H29 H(CC[6a]HN) +EEU H34 H(CCHN) +EEU H35 H(CCHN) +EEU H36 H(CCHN) +EEU H37 H(CCHN) +EEU H38 H(CCHN) +EEU H39 H(CCHN) +EEU H40 H(CCHN) +EEU H41 H(CCHN) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -EEU C34 O9 DOUBLE n 1.247 0.0187 1.247 0.0187 -EEU O5 C34 SINGLE n 1.247 0.0187 1.247 0.0187 -EEU C35 O10 DOUBLE n 1.247 0.0187 1.247 0.0187 -EEU C30 C34 SINGLE n 1.527 0.0103 1.527 0.0103 -EEU O6 C35 SINGLE n 1.247 0.0187 1.247 0.0187 -EEU C31 C35 SINGLE n 1.527 0.0103 1.527 0.0103 -EEU O4 C33 DOUBLE n 1.247 0.0187 1.247 0.0187 -EEU N3 C30 SINGLE n 1.459 0.0143 1.459 0.0143 -EEU C33 O8 SINGLE n 1.247 0.0187 1.247 0.0187 -EEU C29 C33 SINGLE n 1.527 0.0103 1.527 0.0103 -EEU N3 C31 SINGLE n 1.459 0.0143 1.459 0.0143 -EEU C27 N3 SINGLE n 1.469 0.0107 1.469 0.0107 -EEU N2 C29 SINGLE n 1.459 0.0143 1.459 0.0143 -EEU O3 C32 DOUBLE n 1.247 0.0187 1.247 0.0187 +EEU C34 O9 DOUBLE n 1.249 0.0161 1.249 0.0161 +EEU O5 C34 SINGLE n 1.249 0.0161 1.249 0.0161 +EEU C35 O10 DOUBLE n 1.249 0.0161 1.249 0.0161 +EEU C30 C34 SINGLE n 1.518 0.0200 1.518 0.0200 +EEU O6 C35 SINGLE n 1.249 0.0161 1.249 0.0161 +EEU C31 C35 SINGLE n 1.518 0.0200 1.518 0.0200 +EEU O4 C33 DOUBLE n 1.249 0.0161 1.249 0.0161 +EEU N3 C30 SINGLE n 1.455 0.0175 1.455 0.0175 +EEU C33 O8 SINGLE n 1.249 0.0161 1.249 0.0161 +EEU C29 C33 SINGLE n 1.518 0.0200 1.518 0.0200 +EEU N3 C31 SINGLE n 1.455 0.0175 1.455 0.0175 +EEU C27 N3 SINGLE n 1.471 0.0122 1.471 0.0122 +EEU N2 C29 SINGLE n 1.455 0.0175 1.455 0.0175 +EEU O3 C32 DOUBLE n 1.249 0.0161 1.249 0.0161 EEU C25 C27 SINGLE n 1.508 0.0100 1.508 0.0100 -EEU N2 C28 SINGLE n 1.459 0.0143 1.459 0.0143 -EEU C26 N2 SINGLE n 1.469 0.0107 1.469 0.0107 -EEU C25 N1 DOUBLE y 1.338 0.0100 1.338 0.0100 -EEU C24 N1 SINGLE y 1.338 0.0100 1.338 0.0100 -EEU C28 C32 SINGLE n 1.527 0.0103 1.527 0.0103 -EEU C32 O7 SINGLE n 1.247 0.0187 1.247 0.0187 -EEU C23 C25 SINGLE y 1.382 0.0127 1.382 0.0127 +EEU N2 C28 SINGLE n 1.455 0.0175 1.455 0.0175 +EEU C26 N2 SINGLE n 1.471 0.0122 1.471 0.0122 +EEU C25 N1 DOUBLE y 1.344 0.0104 1.344 0.0104 +EEU C24 N1 SINGLE y 1.344 0.0104 1.344 0.0104 +EEU C28 C32 SINGLE n 1.518 0.0200 1.518 0.0200 +EEU C32 O7 SINGLE n 1.249 0.0161 1.249 0.0161 +EEU C23 C25 SINGLE y 1.386 0.0120 1.386 0.0120 EEU C24 C26 SINGLE n 1.508 0.0100 1.508 0.0100 -EEU C22 C24 DOUBLE y 1.382 0.0127 1.382 0.0127 -EEU C21 C23 DOUBLE y 1.394 0.0100 1.394 0.0100 -EEU C21 C22 SINGLE y 1.394 0.0100 1.394 0.0100 -EEU C1 C21 SINGLE n 1.439 0.0132 1.439 0.0132 -EEU C1 C2 TRIPLE n 1.193 0.0100 1.193 0.0100 -EEU C2 C3 SINGLE n 1.478 0.0100 1.478 0.0100 -EEU C4 C5 SINGLE n 1.546 0.0100 1.546 0.0100 -EEU C5 C6 SINGLE n 1.536 0.0100 1.536 0.0100 -EEU C3 C4 SINGLE n 1.552 0.0100 1.552 0.0100 -EEU C8 C9 SINGLE n 1.520 0.0125 1.520 0.0125 -EEU C7 C8 SINGLE n 1.523 0.0100 1.523 0.0100 -EEU C6 C7 SINGLE n 1.523 0.0100 1.523 0.0100 -EEU C6 C10 SINGLE n 1.536 0.0100 1.536 0.0100 -EEU C3 O1 SINGLE n 1.433 0.0100 1.433 0.0100 -EEU C3 C10 SINGLE n 1.561 0.0100 1.561 0.0100 -EEU C9 C17 SINGLE n 1.512 0.0100 1.512 0.0100 -EEU C7 C14 SINGLE n 1.540 0.0100 1.540 0.0100 -EEU C10 C12 SINGLE n 1.527 0.0100 1.527 0.0100 -EEU C10 C11 SINGLE n 1.536 0.0100 1.536 0.0100 +EEU C22 C24 DOUBLE y 1.386 0.0120 1.386 0.0120 +EEU C21 C23 DOUBLE y 1.395 0.0100 1.395 0.0100 +EEU C21 C22 SINGLE y 1.395 0.0100 1.395 0.0100 +EEU C1 C21 SINGLE n 1.428 0.0200 1.428 0.0200 +EEU C1 C2 TRIPLE n 1.195 0.0153 1.195 0.0153 +EEU C2 C3 SINGLE n 1.475 0.0100 1.475 0.0100 +EEU C4 C5 SINGLE n 1.535 0.0100 1.535 0.0100 +EEU C5 C6 SINGLE n 1.534 0.0100 1.534 0.0100 +EEU C3 C4 SINGLE n 1.555 0.0116 1.555 0.0116 +EEU C8 C9 SINGLE n 1.521 0.0100 1.521 0.0100 +EEU C7 C8 SINGLE n 1.523 0.0100 1.523 0.0100 +EEU C6 C7 SINGLE n 1.521 0.0100 1.521 0.0100 +EEU C6 C10 SINGLE n 1.537 0.0100 1.537 0.0100 +EEU C3 O1 SINGLE n 1.430 0.0100 1.430 0.0100 +EEU C3 C10 SINGLE n 1.560 0.0100 1.560 0.0100 +EEU C9 C17 SINGLE n 1.512 0.0100 1.512 0.0100 +EEU C7 C14 SINGLE n 1.541 0.0100 1.541 0.0100 +EEU C10 C12 SINGLE n 1.524 0.0100 1.524 0.0100 +EEU C10 C11 SINGLE n 1.540 0.0100 1.540 0.0100 EEU C14 C15 SINGLE n 1.526 0.0100 1.526 0.0100 -EEU C13 C14 SINGLE n 1.538 0.0100 1.538 0.0100 -EEU C15 C17 DOUBLE y 1.397 0.0100 1.397 0.0100 +EEU C13 C14 SINGLE n 1.536 0.0100 1.536 0.0100 +EEU C15 C17 DOUBLE y 1.400 0.0100 1.400 0.0100 EEU C17 C18 SINGLE y 1.395 0.0100 1.395 0.0100 -EEU C12 C13 SINGLE n 1.527 0.0100 1.527 0.0100 -EEU C15 C16 SINGLE y 1.396 0.0114 1.396 0.0114 +EEU C12 C13 SINGLE n 1.533 0.0100 1.533 0.0100 +EEU C15 C16 SINGLE y 1.397 0.0100 1.397 0.0100 EEU C18 C19 DOUBLE y 1.383 0.0100 1.383 0.0100 -EEU C16 C20 DOUBLE y 1.388 0.0200 1.388 0.0200 -EEU C19 C20 SINGLE y 1.386 0.0100 1.386 0.0100 -EEU C19 O2 SINGLE n 1.374 0.0155 1.374 0.0155 -EEU O1 H1 SINGLE n 0.970 0.0120 0.848 0.0200 -EEU C4 H2 SINGLE n 1.089 0.0100 0.984 0.0105 -EEU C4 H3 SINGLE n 1.089 0.0100 0.984 0.0105 -EEU C5 H4 SINGLE n 1.089 0.0100 0.978 0.0100 -EEU C5 H5 SINGLE n 1.089 0.0100 0.978 0.0100 -EEU C6 H6 SINGLE n 1.089 0.0100 0.989 0.0108 -EEU C7 H7 SINGLE n 1.089 0.0100 0.992 0.0200 -EEU C8 H8 SINGLE n 1.089 0.0100 0.977 0.0154 -EEU C8 H9 SINGLE n 1.089 0.0100 0.977 0.0154 -EEU C9 H10 SINGLE n 1.089 0.0100 0.980 0.0174 -EEU C9 H11 SINGLE n 1.089 0.0100 0.980 0.0174 -EEU C11 H12 SINGLE n 1.089 0.0100 0.974 0.0200 -EEU C11 H13 SINGLE n 1.089 0.0100 0.974 0.0200 -EEU C11 H14 SINGLE n 1.089 0.0100 0.974 0.0200 -EEU C12 H15 SINGLE n 1.089 0.0100 0.980 0.0105 -EEU C12 H16 SINGLE n 1.089 0.0100 0.980 0.0105 -EEU C13 H17 SINGLE n 1.089 0.0100 0.984 0.0176 -EEU C13 H18 SINGLE n 1.089 0.0100 0.984 0.0176 -EEU C14 H19 SINGLE n 1.089 0.0100 0.982 0.0165 -EEU C16 H20 SINGLE n 1.082 0.0130 0.945 0.0173 -EEU C18 H21 SINGLE n 1.082 0.0130 0.947 0.0200 -EEU O2 H22 SINGLE n 0.966 0.0059 0.861 0.0200 -EEU C20 H23 SINGLE n 1.082 0.0130 0.941 0.0116 -EEU C22 H24 SINGLE n 1.082 0.0130 0.946 0.0163 -EEU C23 H25 SINGLE n 1.082 0.0130 0.946 0.0163 -EEU C26 H26 SINGLE n 1.089 0.0100 0.981 0.0172 -EEU C26 H27 SINGLE n 1.089 0.0100 0.981 0.0172 -EEU C27 H28 SINGLE n 1.089 0.0100 0.981 0.0172 -EEU C27 H29 SINGLE n 1.089 0.0100 0.981 0.0172 -EEU C28 H34 SINGLE n 1.089 0.0100 0.971 0.0200 -EEU C28 H35 SINGLE n 1.089 0.0100 0.971 0.0200 -EEU C29 H36 SINGLE n 1.089 0.0100 0.971 0.0200 -EEU C29 H37 SINGLE n 1.089 0.0100 0.971 0.0200 -EEU C30 H38 SINGLE n 1.089 0.0100 0.971 0.0200 -EEU C30 H39 SINGLE n 1.089 0.0100 0.971 0.0200 -EEU C31 H40 SINGLE n 1.089 0.0100 0.971 0.0200 -EEU C31 H41 SINGLE n 1.089 0.0100 0.971 0.0200 +EEU C16 C20 DOUBLE y 1.387 0.0164 1.387 0.0164 +EEU C19 C20 SINGLE y 1.385 0.0100 1.385 0.0100 +EEU C19 O2 SINGLE n 1.372 0.0100 1.372 0.0100 +EEU O1 H1 SINGLE n 0.972 0.0180 0.846 0.0200 +EEU C4 H2 SINGLE n 1.092 0.0100 0.982 0.0103 +EEU C4 H3 SINGLE n 1.092 0.0100 0.982 0.0103 +EEU C5 H4 SINGLE n 1.092 0.0100 0.980 0.0164 +EEU C5 H5 SINGLE n 1.092 0.0100 0.980 0.0164 +EEU C6 H6 SINGLE n 1.092 0.0100 0.990 0.0193 +EEU C7 H7 SINGLE n 1.092 0.0100 0.988 0.0200 +EEU C8 H8 SINGLE n 1.092 0.0100 0.984 0.0200 +EEU C8 H9 SINGLE n 1.092 0.0100 0.984 0.0200 +EEU C9 H10 SINGLE n 1.092 0.0100 0.983 0.0200 +EEU C9 H11 SINGLE n 1.092 0.0100 0.983 0.0200 +EEU C11 H12 SINGLE n 1.092 0.0100 0.975 0.0200 +EEU C11 H13 SINGLE n 1.092 0.0100 0.975 0.0200 +EEU C11 H14 SINGLE n 1.092 0.0100 0.975 0.0200 +EEU C12 H15 SINGLE n 1.092 0.0100 0.978 0.0170 +EEU C12 H16 SINGLE n 1.092 0.0100 0.978 0.0170 +EEU C13 H17 SINGLE n 1.092 0.0100 0.983 0.0200 +EEU C13 H18 SINGLE n 1.092 0.0100 0.983 0.0200 +EEU C14 H19 SINGLE n 1.092 0.0100 0.991 0.0180 +EEU C16 H20 SINGLE n 1.085 0.0150 0.953 0.0200 +EEU C18 H21 SINGLE n 1.085 0.0150 0.952 0.0200 +EEU O2 H22 SINGLE n 0.966 0.0059 0.858 0.0200 +EEU C20 H23 SINGLE n 1.085 0.0150 0.945 0.0200 +EEU C22 H24 SINGLE n 1.085 0.0150 0.945 0.0155 +EEU C23 H25 SINGLE n 1.085 0.0150 0.945 0.0155 +EEU C26 H26 SINGLE n 1.092 0.0100 0.991 0.0200 +EEU C26 H27 SINGLE n 1.092 0.0100 0.991 0.0200 +EEU C27 H28 SINGLE n 1.092 0.0100 0.991 0.0200 +EEU C27 H29 SINGLE n 1.092 0.0100 0.991 0.0200 +EEU C28 H34 SINGLE n 1.092 0.0100 0.978 0.0115 +EEU C28 H35 SINGLE n 1.092 0.0100 0.978 0.0115 +EEU C29 H36 SINGLE n 1.092 0.0100 0.978 0.0115 +EEU C29 H37 SINGLE n 1.092 0.0100 0.978 0.0115 +EEU C30 H38 SINGLE n 1.092 0.0100 0.978 0.0115 +EEU C30 H39 SINGLE n 1.092 0.0100 0.978 0.0115 +EEU C31 H40 SINGLE n 1.092 0.0100 0.978 0.0115 +EEU C31 H41 SINGLE n 1.092 0.0100 0.978 0.0115 loop_ _chem_comp_angle.comp_id @@ -212,170 +303,170 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -EEU C21 C1 C2 176.836 2.09 -EEU C1 C2 C3 175.946 2.62 -EEU C2 C3 C4 110.365 1.88 -EEU C2 C3 O1 109.248 1.50 -EEU C2 C3 C10 111.365 1.50 -EEU C4 C3 O1 109.460 1.94 -EEU C4 C3 C10 102.752 1.50 -EEU O1 C3 C10 113.288 2.60 -EEU C3 O1 H1 107.535 3.00 -EEU C5 C4 C3 104.443 2.26 -EEU C5 C4 H2 110.386 1.50 -EEU C5 C4 H3 110.386 1.50 -EEU C3 C4 H2 110.432 1.50 -EEU C3 C4 H3 110.432 1.50 -EEU H2 C4 H3 108.495 1.50 -EEU C4 C5 C6 104.122 1.50 -EEU C4 C5 H4 111.069 1.50 -EEU C4 C5 H5 111.069 1.50 -EEU C6 C5 H4 110.972 1.50 -EEU C6 C5 H5 110.972 1.50 -EEU H4 C5 H5 109.060 1.50 -EEU C5 C6 C7 120.099 1.50 -EEU C5 C6 C10 103.848 1.50 -EEU C5 C6 H6 106.241 1.50 -EEU C7 C6 C10 112.808 1.50 -EEU C7 C6 H6 106.178 1.50 -EEU C10 C6 H6 106.469 1.50 -EEU C8 C7 C6 113.365 1.50 -EEU C8 C7 C14 109.320 1.50 -EEU C8 C7 H7 108.433 1.50 -EEU C6 C7 C14 108.263 1.50 -EEU C6 C7 H7 108.799 1.50 -EEU C14 C7 H7 108.561 1.50 -EEU C9 C8 C7 110.477 1.50 -EEU C9 C8 H8 109.582 1.50 -EEU C9 C8 H9 109.582 1.50 -EEU C7 C8 H8 109.549 1.50 -EEU C7 C8 H9 109.549 1.50 -EEU H8 C8 H9 108.081 1.50 -EEU C8 C9 C17 113.363 1.50 -EEU C8 C9 H10 109.031 1.50 -EEU C8 C9 H11 109.031 1.50 -EEU C17 C9 H10 108.904 1.50 -EEU C17 C9 H11 108.904 1.50 -EEU H10 C9 H11 107.700 1.74 -EEU C6 C10 C3 99.874 1.50 -EEU C6 C10 C12 108.353 1.50 -EEU C6 C10 C11 112.293 1.50 -EEU C3 C10 C12 116.818 1.50 -EEU C3 C10 C11 107.911 1.50 -EEU C12 C10 C11 109.989 1.50 -EEU C10 C11 H12 109.651 1.50 -EEU C10 C11 H13 109.651 1.50 -EEU C10 C11 H14 109.651 1.50 -EEU H12 C11 H13 109.337 1.50 -EEU H12 C11 H14 109.337 1.50 -EEU H13 C11 H14 109.337 1.50 -EEU C10 C12 C13 111.306 1.50 -EEU C10 C12 H15 109.442 1.50 -EEU C10 C12 H16 109.442 1.50 -EEU C13 C12 H15 109.332 1.50 -EEU C13 C12 H16 109.332 1.50 -EEU H15 C12 H16 107.979 1.50 -EEU C14 C13 C12 112.391 1.50 -EEU C14 C13 H17 109.131 1.50 -EEU C14 C13 H18 109.131 1.50 -EEU C12 C13 H17 109.065 1.50 -EEU C12 C13 H18 109.065 1.50 -EEU H17 C13 H18 107.896 1.50 -EEU C7 C14 C15 111.335 1.50 -EEU C7 C14 C13 111.686 1.50 -EEU C7 C14 H19 106.283 1.50 -EEU C15 C14 C13 113.944 1.50 -EEU C15 C14 H19 106.474 1.50 -EEU C13 C14 H19 106.633 1.50 -EEU C14 C15 C17 120.870 1.50 -EEU C14 C15 C16 121.350 1.50 -EEU C17 C15 C16 117.780 1.50 -EEU C15 C16 C20 122.124 1.50 -EEU C15 C16 H20 119.056 1.50 -EEU C20 C16 H20 118.819 1.50 -EEU C9 C17 C15 121.712 1.50 -EEU C9 C17 C18 118.278 1.50 -EEU C15 C17 C18 120.009 1.50 -EEU C17 C18 C19 121.228 1.50 -EEU C17 C18 H21 119.185 1.50 -EEU C19 C18 H21 119.587 1.50 -EEU C18 C19 C20 119.487 1.50 -EEU C18 C19 O2 120.257 3.00 -EEU C20 C19 O2 120.257 3.00 -EEU C19 O2 H22 120.000 3.00 -EEU C16 C20 C19 119.372 1.50 -EEU C16 C20 H23 120.516 1.50 -EEU C19 C20 H23 120.112 1.50 -EEU C23 C21 C22 119.155 1.50 -EEU C23 C21 C1 120.422 1.50 -EEU C22 C21 C1 120.422 1.50 -EEU C24 C22 C21 119.876 1.50 -EEU C24 C22 H24 120.365 1.50 -EEU C21 C22 H24 119.759 1.50 -EEU C25 C23 C21 119.876 1.50 -EEU C25 C23 H25 120.365 1.50 -EEU C21 C23 H25 119.759 1.50 -EEU N1 C24 C26 116.461 1.65 -EEU N1 C24 C22 121.432 1.50 -EEU C26 C24 C22 122.107 1.50 -EEU C27 C25 N1 116.461 1.65 -EEU C27 C25 C23 122.107 1.50 -EEU N1 C25 C23 121.432 1.50 -EEU C25 N1 C24 118.229 1.50 -EEU N2 C26 C24 113.256 1.50 -EEU N2 C26 H26 109.156 1.63 -EEU N2 C26 H27 109.156 1.63 -EEU C24 C26 H26 108.987 1.50 -EEU C24 C26 H27 108.987 1.50 -EEU H26 C26 H27 107.869 1.97 -EEU N3 C27 C25 113.256 1.50 -EEU N3 C27 H28 109.156 1.63 -EEU N3 C27 H29 109.156 1.63 -EEU C25 C27 H28 108.987 1.50 -EEU C25 C27 H29 108.987 1.50 -EEU H28 C27 H29 107.869 1.97 -EEU C29 N2 C28 113.464 1.79 -EEU C29 N2 C26 111.627 1.76 -EEU C28 N2 C26 111.627 1.76 -EEU C30 N3 C31 113.464 1.79 -EEU C30 N3 C27 111.627 1.76 -EEU C31 N3 C27 111.627 1.76 -EEU N2 C28 C32 112.134 2.59 -EEU N2 C28 H34 109.686 2.71 -EEU N2 C28 H35 109.686 2.71 -EEU C32 C28 H34 108.544 1.50 -EEU C32 C28 H35 108.544 1.50 -EEU H34 C28 H35 107.487 1.50 -EEU C33 C29 N2 112.134 2.59 -EEU C33 C29 H36 108.544 1.50 -EEU C33 C29 H37 108.544 1.50 -EEU N2 C29 H36 109.686 2.71 -EEU N2 C29 H37 109.686 2.71 -EEU H36 C29 H37 107.487 1.50 -EEU C34 C30 N3 112.134 2.59 -EEU C34 C30 H38 108.544 1.50 -EEU C34 C30 H39 108.544 1.50 -EEU N3 C30 H38 109.686 2.71 -EEU N3 C30 H39 109.686 2.71 -EEU H38 C30 H39 107.487 1.50 -EEU C35 C31 N3 112.134 2.59 -EEU C35 C31 H40 108.544 1.50 -EEU C35 C31 H41 108.544 1.50 -EEU N3 C31 H40 109.686 2.71 -EEU N3 C31 H41 109.686 2.71 -EEU H40 C31 H41 107.487 1.50 -EEU O3 C32 C28 117.146 1.78 -EEU O3 C32 O7 125.708 1.50 -EEU C28 C32 O7 117.146 1.78 -EEU O4 C33 O8 125.708 1.50 -EEU O4 C33 C29 117.146 1.78 -EEU O8 C33 C29 117.146 1.78 -EEU O9 C34 O5 125.708 1.50 -EEU O9 C34 C30 117.146 1.78 -EEU O5 C34 C30 117.146 1.78 -EEU O10 C35 O6 125.708 1.50 -EEU O10 C35 C31 117.146 1.78 -EEU O6 C35 C31 117.146 1.78 +EEU C21 C1 C2 180.000 3.00 +EEU C1 C2 C3 180.000 3.00 +EEU C2 C3 C4 110.026 1.50 +EEU C2 C3 O1 109.011 1.62 +EEU C2 C3 C10 111.082 1.50 +EEU C4 C3 O1 110.364 3.00 +EEU C4 C3 C10 102.906 1.50 +EEU O1 C3 C10 112.820 3.00 +EEU C3 O1 H1 108.808 3.00 +EEU C5 C4 C3 104.595 3.00 +EEU C5 C4 H2 110.399 1.50 +EEU C5 C4 H3 110.399 1.50 +EEU C3 C4 H2 110.302 1.74 +EEU C3 C4 H3 110.302 1.74 +EEU H2 C4 H3 108.565 1.50 +EEU C4 C5 C6 104.217 1.50 +EEU C4 C5 H4 111.001 1.50 +EEU C4 C5 H5 111.001 1.50 +EEU C6 C5 H4 110.993 1.50 +EEU C6 C5 H5 110.993 1.50 +EEU H4 C5 H5 108.868 2.99 +EEU C5 C6 C7 119.857 1.50 +EEU C5 C6 C10 103.857 1.50 +EEU C5 C6 H6 106.275 1.50 +EEU C7 C6 C10 112.814 1.50 +EEU C7 C6 H6 106.419 1.50 +EEU C10 C6 H6 106.424 1.59 +EEU C8 C7 C6 113.376 1.50 +EEU C8 C7 C14 109.317 1.50 +EEU C8 C7 H7 108.315 1.50 +EEU C6 C7 C14 108.262 1.50 +EEU C6 C7 H7 108.776 1.50 +EEU C14 C7 H7 108.697 1.50 +EEU C9 C8 C7 110.396 1.50 +EEU C9 C8 H8 109.599 1.50 +EEU C9 C8 H9 109.599 1.50 +EEU C7 C8 H8 109.479 1.85 +EEU C7 C8 H9 109.479 1.85 +EEU H8 C8 H9 108.242 2.06 +EEU C8 C9 C17 113.450 1.50 +EEU C8 C9 H10 109.042 1.50 +EEU C8 C9 H11 109.042 1.50 +EEU C17 C9 H10 108.837 1.50 +EEU C17 C9 H11 108.837 1.50 +EEU H10 C9 H11 107.709 2.13 +EEU C6 C10 C3 99.905 1.50 +EEU C6 C10 C12 108.499 1.50 +EEU C6 C10 C11 112.338 1.50 +EEU C3 C10 C12 116.895 1.50 +EEU C3 C10 C11 108.060 1.50 +EEU C12 C10 C11 109.966 1.50 +EEU C10 C11 H12 109.711 1.50 +EEU C10 C11 H13 109.711 1.50 +EEU C10 C11 H14 109.711 1.50 +EEU H12 C11 H13 109.325 1.85 +EEU H12 C11 H14 109.325 1.85 +EEU H13 C11 H14 109.325 1.85 +EEU C10 C12 C13 111.256 1.50 +EEU C10 C12 H15 109.456 1.50 +EEU C10 C12 H16 109.456 1.50 +EEU C13 C12 H15 109.384 1.50 +EEU C13 C12 H16 109.384 1.50 +EEU H15 C12 H16 107.936 1.50 +EEU C14 C13 C12 112.466 1.50 +EEU C14 C13 H17 109.106 1.50 +EEU C14 C13 H18 109.106 1.50 +EEU C12 C13 H17 109.213 1.50 +EEU C12 C13 H18 109.213 1.50 +EEU H17 C13 H18 107.532 3.00 +EEU C7 C14 C15 111.378 1.50 +EEU C7 C14 C13 111.772 1.50 +EEU C7 C14 H19 106.295 1.50 +EEU C15 C14 C13 113.997 1.50 +EEU C15 C14 H19 106.482 1.50 +EEU C13 C14 H19 106.359 1.50 +EEU C14 C15 C17 120.975 1.50 +EEU C14 C15 C16 121.368 1.50 +EEU C17 C15 C16 117.656 1.50 +EEU C15 C16 C20 122.258 1.50 +EEU C15 C16 H20 118.985 1.50 +EEU C20 C16 H20 118.757 1.50 +EEU C9 C17 C15 121.825 1.50 +EEU C9 C17 C18 118.221 1.50 +EEU C15 C17 C18 119.955 1.50 +EEU C17 C18 C19 121.240 1.50 +EEU C17 C18 H21 119.230 1.50 +EEU C19 C18 H21 119.530 1.50 +EEU C18 C19 C20 119.495 1.50 +EEU C18 C19 O2 119.885 3.00 +EEU C20 C19 O2 120.620 3.00 +EEU C19 O2 H22 109.827 3.00 +EEU C16 C20 C19 119.396 1.50 +EEU C16 C20 H23 120.499 1.50 +EEU C19 C20 H23 120.105 1.50 +EEU C23 C21 C22 117.754 1.50 +EEU C23 C21 C1 121.123 1.67 +EEU C22 C21 C1 121.123 1.67 +EEU C24 C22 C21 120.032 1.55 +EEU C24 C22 H24 120.181 1.50 +EEU C21 C22 H24 119.788 1.50 +EEU C25 C23 C21 120.032 1.55 +EEU C25 C23 H25 120.181 1.50 +EEU C21 C23 H25 119.788 1.50 +EEU N1 C24 C26 116.371 1.63 +EEU N1 C24 C22 121.831 1.50 +EEU C26 C24 C22 121.799 2.67 +EEU C27 C25 N1 116.371 1.63 +EEU C27 C25 C23 121.799 2.67 +EEU N1 C25 C23 121.831 1.50 +EEU C25 N1 C24 118.521 1.50 +EEU N2 C26 C24 113.087 1.88 +EEU N2 C26 H26 109.100 2.14 +EEU N2 C26 H27 109.100 2.14 +EEU C24 C26 H26 108.979 1.50 +EEU C24 C26 H27 108.979 1.50 +EEU H26 C26 H27 107.825 3.00 +EEU N3 C27 C25 113.087 1.88 +EEU N3 C27 H28 109.100 2.14 +EEU N3 C27 H29 109.100 2.14 +EEU C25 C27 H28 108.979 1.50 +EEU C25 C27 H29 108.979 1.50 +EEU H28 C27 H29 107.825 3.00 +EEU C29 N2 C28 112.602 3.00 +EEU C29 N2 C26 111.858 3.00 +EEU C28 N2 C26 111.858 3.00 +EEU C30 N3 C31 112.602 3.00 +EEU C30 N3 C27 111.858 3.00 +EEU C31 N3 C27 111.858 3.00 +EEU N2 C28 C32 113.086 1.50 +EEU N2 C28 H34 109.208 1.79 +EEU N2 C28 H35 109.208 1.79 +EEU C32 C28 H34 108.753 1.50 +EEU C32 C28 H35 108.753 1.50 +EEU H34 C28 H35 107.736 1.69 +EEU C33 C29 N2 113.086 1.50 +EEU C33 C29 H36 108.753 1.50 +EEU C33 C29 H37 108.753 1.50 +EEU N2 C29 H36 109.208 1.79 +EEU N2 C29 H37 109.208 1.79 +EEU H36 C29 H37 107.736 1.69 +EEU C34 C30 N3 113.086 1.50 +EEU C34 C30 H38 108.753 1.50 +EEU C34 C30 H39 108.753 1.50 +EEU N3 C30 H38 109.208 1.79 +EEU N3 C30 H39 109.208 1.79 +EEU H38 C30 H39 107.736 1.69 +EEU C35 C31 N3 113.086 1.50 +EEU C35 C31 H40 108.753 1.50 +EEU C35 C31 H41 108.753 1.50 +EEU N3 C31 H40 109.208 1.79 +EEU N3 C31 H41 109.208 1.79 +EEU H40 C31 H41 107.736 1.69 +EEU O3 C32 C28 117.195 2.24 +EEU O3 C32 O7 125.611 1.50 +EEU C28 C32 O7 117.195 2.24 +EEU O4 C33 O8 125.611 1.50 +EEU O4 C33 C29 117.195 2.24 +EEU O8 C33 C29 117.195 2.24 +EEU O9 C34 O5 125.611 1.50 +EEU O9 C34 C30 117.195 2.24 +EEU O5 C34 C30 117.195 2.24 +EEU O10 C35 O6 125.611 1.50 +EEU O10 C35 C31 117.195 2.24 +EEU O6 C35 C31 117.195 2.24 loop_ _chem_comp_tor.comp_id @@ -387,49 +478,47 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -EEU other_tor_3 C21 C1 C2 C3 180.000 10.0 1 -EEU other_tor_1 C2 C1 C21 C23 90.000 10.0 1 -EEU sp3_sp3_148 C6 C10 C11 H12 180.000 10.0 3 -EEU sp3_sp3_43 C11 C10 C12 C13 180.000 10.0 3 -EEU sp3_sp3_28 C10 C12 C13 C14 -60.000 10.0 3 -EEU sp3_sp3_19 C12 C13 C14 C7 60.000 10.0 3 -EEU sp2_sp3_7 C17 C15 C14 C7 0.000 10.0 6 -EEU const_43 C14 C15 C16 C20 180.000 10.0 2 -EEU const_sp2_sp2_1 C14 C15 C17 C9 0.000 5.0 2 -EEU const_17 C15 C16 C20 C19 0.000 10.0 2 -EEU const_sp2_sp2_7 C9 C17 C18 C19 180.000 5.0 2 -EEU const_10 C17 C18 C19 O2 180.000 10.0 2 -EEU sp2_sp2_1 C18 C19 O2 H22 180.000 5.0 2 -EEU const_15 O2 C19 C20 C16 180.000 10.0 2 -EEU const_39 C1 C21 C22 C24 180.000 10.0 2 -EEU const_23 C1 C21 C23 C25 180.000 10.0 2 -EEU const_34 C21 C22 C24 C26 180.000 10.0 2 -EEU const_26 C21 C23 C25 C27 180.000 10.0 2 -EEU const_32 C26 C24 N1 C25 180.000 10.0 2 -EEU sp2_sp3_44 N1 C24 C26 N2 -90.000 10.0 6 -EEU const_30 C27 C25 N1 C24 180.000 10.0 2 -EEU sp2_sp3_32 N1 C25 C27 N3 -90.000 10.0 6 -EEU sp3_sp3_131 C24 C26 N2 C29 -60.000 10.0 3 -EEU sp3_sp3_113 C25 C27 N3 C30 -60.000 10.0 3 -EEU sp3_sp3_146 C11 C10 C3 C2 60.000 10.0 3 -EEU sp3_sp3_136 C2 C3 O1 H1 180.000 10.0 3 -EEU sp3_sp3_49 C2 C3 C4 C5 -60.000 10.0 3 -EEU sp3_sp3_124 C32 C28 N2 C29 180.000 10.0 3 -EEU sp3_sp3_119 C33 C29 N2 C28 -60.000 10.0 3 -EEU sp3_sp3_101 C34 C30 N3 C31 -60.000 10.0 3 -EEU sp3_sp3_106 C35 C31 N3 C30 180.000 10.0 3 -EEU sp2_sp3_38 O3 C32 C28 N2 120.000 10.0 6 -EEU sp2_sp3_26 O4 C33 C29 N2 120.000 10.0 6 -EEU sp2_sp3_14 O9 C34 C30 N3 120.000 10.0 6 -EEU sp2_sp3_20 O10 C35 C31 N3 120.000 10.0 6 -EEU sp3_sp3_55 C3 C4 C5 C6 -60.000 10.0 3 -EEU sp3_sp3_65 C4 C5 C6 C7 180.000 10.0 3 -EEU sp3_sp3_79 C11 C10 C6 C5 60.000 10.0 3 -EEU sp3_sp3_5 C5 C6 C7 C8 60.000 10.0 3 -EEU sp3_sp3_10 C15 C14 C7 C8 -60.000 10.0 3 -EEU sp3_sp3_85 C6 C7 C8 C9 -60.000 10.0 3 -EEU sp3_sp3_91 C7 C8 C9 C17 -60.000 10.0 3 -EEU sp2_sp3_1 C15 C17 C9 C8 0.000 10.0 6 +EEU sp3_sp3_1 C6 C10 C11 H12 180.000 10.0 3 +EEU sp3_sp3_2 C11 C10 C12 C13 180.000 10.0 3 +EEU sp3_sp3_3 C10 C12 C13 C14 -60.000 10.0 3 +EEU sp3_sp3_4 C12 C13 C14 C7 60.000 10.0 3 +EEU sp2_sp3_1 C17 C15 C14 C7 0.000 20.0 6 +EEU const_0 C14 C15 C16 C20 180.000 0.0 1 +EEU const_1 C14 C15 C17 C9 0.000 0.0 1 +EEU const_2 C15 C16 C20 C19 0.000 0.0 1 +EEU const_3 C9 C17 C18 C19 180.000 0.0 1 +EEU const_4 C17 C18 C19 O2 180.000 0.0 1 +EEU sp2_sp2_1 C18 C19 O2 H22 180.000 5.0 2 +EEU const_5 O2 C19 C20 C16 180.000 0.0 1 +EEU const_6 C1 C21 C22 C24 180.000 0.0 1 +EEU const_7 C1 C21 C23 C25 180.000 0.0 1 +EEU const_8 C21 C22 C24 C26 180.000 0.0 1 +EEU const_9 C21 C23 C25 C27 180.000 0.0 1 +EEU const_10 C26 C24 N1 C25 180.000 0.0 1 +EEU sp2_sp3_2 N1 C24 C26 N2 -90.000 20.0 6 +EEU const_11 C27 C25 N1 C24 180.000 0.0 1 +EEU sp2_sp3_3 N1 C25 C27 N3 -90.000 20.0 6 +EEU sp3_sp3_5 C24 C26 N2 C29 -60.000 10.0 3 +EEU sp3_sp3_6 C25 C27 N3 C30 -60.000 10.0 3 +EEU sp3_sp3_7 C11 C10 C3 C2 60.000 10.0 3 +EEU sp3_sp3_8 C2 C3 O1 H1 180.000 10.0 3 +EEU sp3_sp3_9 C2 C3 C4 C5 -60.000 10.0 3 +EEU sp3_sp3_10 C32 C28 N2 C29 180.000 10.0 3 +EEU sp3_sp3_11 C33 C29 N2 C28 -60.000 10.0 3 +EEU sp3_sp3_12 C34 C30 N3 C31 -60.000 10.0 3 +EEU sp3_sp3_13 C35 C31 N3 C30 180.000 10.0 3 +EEU sp2_sp3_4 O3 C32 C28 N2 120.000 20.0 6 +EEU sp2_sp3_5 O4 C33 C29 N2 120.000 20.0 6 +EEU sp2_sp3_6 O9 C34 C30 N3 120.000 20.0 6 +EEU sp2_sp3_7 O10 C35 C31 N3 120.000 20.0 6 +EEU sp3_sp3_14 C3 C4 C5 C6 -60.000 10.0 3 +EEU sp3_sp3_15 C4 C5 C6 C7 180.000 10.0 3 +EEU sp3_sp3_16 C11 C10 C6 C5 60.000 10.0 3 +EEU sp3_sp3_17 C5 C6 C7 C8 60.000 10.0 3 +EEU sp3_sp3_18 C15 C14 C7 C8 -60.000 10.0 3 +EEU sp3_sp3_19 C6 C7 C8 C9 -60.000 10.0 3 +EEU sp3_sp3_20 C7 C8 C9 C17 -60.000 10.0 3 +EEU sp2_sp3_8 C15 C17 C9 C8 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -439,13 +528,13 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -EEU chir_1 C3 O1 C2 C10 positive -EEU chir_2 C6 C10 C7 C5 positive -EEU chir_3 C7 C6 C14 C8 negative -EEU chir_4 C10 C3 C6 C12 positive -EEU chir_5 C14 C15 C7 C13 positive -EEU chir_6 N2 C29 C28 C26 both -EEU chir_7 N3 C30 C31 C27 both +EEU chir_1 C3 O1 C2 C10 positive +EEU chir_2 C6 C10 C7 C5 positive +EEU chir_3 C7 C6 C14 C8 negative +EEU chir_4 C10 C3 C6 C12 positive +EEU chir_5 C14 C15 C7 C13 positive +EEU chir_6 N2 C29 C28 C26 both +EEU chir_7 N3 C30 C31 C27 both loop_ _chem_comp_plane_atom.comp_id @@ -459,12 +548,12 @@ EEU plan-1 C17 0.020 EEU plan-1 C18 0.020 EEU plan-1 C19 0.020 EEU plan-1 C20 0.020 -EEU plan-1 C9 0.020 +EEU plan-1 C9 0.020 EEU plan-1 H20 0.020 EEU plan-1 H21 0.020 EEU plan-1 H23 0.020 -EEU plan-1 O2 0.020 -EEU plan-2 C1 0.020 +EEU plan-1 O2 0.020 +EEU plan-2 C1 0.020 EEU plan-2 C21 0.020 EEU plan-2 C22 0.020 EEU plan-2 C23 0.020 @@ -474,23 +563,58 @@ EEU plan-2 C26 0.020 EEU plan-2 C27 0.020 EEU plan-2 H24 0.020 EEU plan-2 H25 0.020 -EEU plan-2 N1 0.020 +EEU plan-2 N1 0.020 EEU plan-3 C28 0.020 EEU plan-3 C32 0.020 -EEU plan-3 O3 0.020 -EEU plan-3 O7 0.020 +EEU plan-3 O3 0.020 +EEU plan-3 O7 0.020 EEU plan-4 C29 0.020 EEU plan-4 C33 0.020 -EEU plan-4 O4 0.020 -EEU plan-4 O8 0.020 +EEU plan-4 O4 0.020 +EEU plan-4 O8 0.020 EEU plan-5 C30 0.020 EEU plan-5 C34 0.020 -EEU plan-5 O5 0.020 -EEU plan-5 O9 0.020 +EEU plan-5 O5 0.020 +EEU plan-5 O9 0.020 EEU plan-6 C31 0.020 EEU plan-6 C35 0.020 EEU plan-6 O10 0.020 -EEU plan-6 O6 0.020 +EEU plan-6 O6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +EEU ring-1 C6 NO +EEU ring-1 C7 NO +EEU ring-1 C10 NO +EEU ring-1 C12 NO +EEU ring-1 C13 NO +EEU ring-1 C14 NO +EEU ring-2 C3 NO +EEU ring-2 C4 NO +EEU ring-2 C5 NO +EEU ring-2 C6 NO +EEU ring-2 C10 NO +EEU ring-3 C7 NO +EEU ring-3 C8 NO +EEU ring-3 C9 NO +EEU ring-3 C14 NO +EEU ring-3 C15 NO +EEU ring-3 C17 NO +EEU ring-4 C15 YES +EEU ring-4 C16 YES +EEU ring-4 C17 YES +EEU ring-4 C18 YES +EEU ring-4 C19 YES +EEU ring-4 C20 YES +EEU ring-5 C21 YES +EEU ring-5 C22 YES +EEU ring-5 C23 YES +EEU ring-5 C24 YES +EEU ring-5 C25 YES +EEU ring-5 N1 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -498,19 +622,21 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -EEU SMILES_CANONICAL CACTVS 3.352 C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#Cc5cc(CN(CC(O)=O)CC(O)=O)nc(CN(CC(O)=O)CC(O)=O)c5 -EEU SMILES CACTVS 3.352 C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[C]2(O)C#Cc5cc(CN(CC(O)=O)CC(O)=O)nc(CN(CC(O)=O)CC(O)=O)c5 -EEU SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(C#Cc5cc(nc(c5)CN(CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O)O)O -EEU SMILES "OpenEye OEToolkits" 1.6.1 CC12CCC3c4ccc(cc4CCC3C1CCC2(C#Cc5cc(nc(c5)CN(CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O)O)O -EEU InChI InChI 1.03 InChI=1S/C35H41N3O10/c1-34-9-7-27-26-5-3-25(39)14-22(26)2-4-28(27)29(34)8-11-35(34,48)10-6-21-12-23(15-37(17-30(40)41)18-31(42)43)36-24(13-21)16-38(19-32(44)45)20-33(46)47/h3,5,12-14,27-29,39,48H,2,4,7-9,11,15-20H2,1H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47)/t27-,28-,29+,34+,35+/m1/s1 -EEU InChIKey InChI 1.03 ASNZLCSGYOKOKE-MXUGPSOYSA-N +EEU SMILES_CANONICAL CACTVS 3.352 "C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#Cc5cc(CN(CC(O)=O)CC(O)=O)nc(CN(CC(O)=O)CC(O)=O)c5" +EEU SMILES CACTVS 3.352 "C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[C]2(O)C#Cc5cc(CN(CC(O)=O)CC(O)=O)nc(CN(CC(O)=O)CC(O)=O)c5" +EEU SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(C#Cc5cc(nc(c5)CN(CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O)O)O" +EEU SMILES "OpenEye OEToolkits" 1.6.1 "CC12CCC3c4ccc(cc4CCC3C1CCC2(C#Cc5cc(nc(c5)CN(CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O)O)O" +EEU InChI InChI 1.03 +;InChI=1S/C35H41N3O10/c1-34-9-7-27-26-5-3-25(39)14-22(26)2-4-28(27)29(34)8-11-35(34,48)10-6-21-12-23(15-37(17-30(40)41)18-31(42)43)36-24(13-21)16-38(19-32(44)45)20-33(46)47/h3,5,12-14,27-29,39,48H,2,4,7-9,11,15-20H2,1H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47)/t27-,28-,29+,34+,35+/m1/s1 +; +EEU InChIKey InChI 1.03 ASNZLCSGYOKOKE-MXUGPSOYSA-N loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -EEU acedrg 243 "dictionary generator" -EEU acedrg_database 11 "data source" -EEU rdkit 2017.03.2 "Chemoinformatics tool" -EEU refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +EEU acedrg 326 "dictionary generator" +EEU acedrg_database 12 "data source" +EEU rdkit 2023.03.3 "Chemoinformatics tool" +EEU servalcat 0.4.120 'optimization tool' diff --git a/e/EEV.cif b/e/EEV.cif index 576443eeb..2000e379c 100644 --- a/e/EEV.cif +++ b/e/EEV.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,178 +7,257 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -EEV EEV 4-methyl-1-{[(2S)-5-oxomorpholin-2-yl]methyl}-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile NON-POLYMER 72 42 . -# +EEV EEV "4-methyl-1-{[(2S)-5-oxomorpholin-2-yl]methyl}-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile" NON-POLYMER 72 42 . + data_comp_EEV -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -EEV C4 C CR56 0 -11.691 -8.088 -11.836 -EEV C5 C CR56 0 -11.352 -9.460 -11.652 -EEV C6 C CR6 0 -12.370 -10.323 -11.166 -EEV N1 N NRD6 0 -13.596 -9.799 -10.904 -EEV N3 N NRD6 0 -12.919 -7.606 -11.566 -EEV C2 C CR16 0 -13.809 -8.490 -11.113 -EEV CAA C CH3 0 -16.769 -17.582 -11.209 -EEV CAG C CSP 0 -15.548 -22.271 -14.170 -EEV CAI C CR16 0 -13.179 -18.459 -10.197 -EEV CAJ C CR16 0 -12.920 -19.601 -10.935 -EEV CAK C CR15 0 -9.977 -9.713 -12.014 -EEV CAL C CR15 0 -15.967 -20.197 -12.803 -EEV CAM C CH2 0 -13.424 -13.667 -11.563 -EEV CAN C CH2 0 -12.643 -13.312 -9.213 -EEV CAO C CH2 0 -14.340 -14.763 -11.037 -EEV CAP C CH2 0 -13.585 -14.430 -8.787 -EEV CAQ C CH2 0 -13.837 -24.508 -10.113 -EEV CAR C CH2 0 -11.487 -24.019 -11.722 -EEV CAS C CH2 0 -14.588 -16.544 -9.410 -EEV CAT C CH2 0 -7.960 -8.398 -12.897 -EEV CAU C CH2 0 -12.796 -22.115 -12.765 -EEV CBB C CR6 0 -12.664 -25.426 -10.031 -EEV CBC C CR6 0 -15.432 -18.275 -11.108 -EEV CBD C CR5 0 -9.359 -8.590 -12.433 -EEV CBE C CR5 0 -15.164 -21.273 -13.239 -EEV CBF C CR6 0 -14.412 -17.783 -10.261 -EEV CBH C CR56 0 -15.188 -19.443 -11.873 -EEV CBK C CR56 0 -13.930 -20.082 -11.768 -EEV CBL C CH1 0 -13.127 -12.640 -10.485 -EEV CBM C CH1 0 -12.637 -23.039 -11.542 -EEV CBP C CT 0 -7.057 -7.780 -11.846 -EEV FAD F F 0 -7.482 -6.573 -11.489 -EEV FAE F F 0 -7.006 -8.525 -10.747 -EEV FAF F F 0 -5.812 -7.647 -12.293 -EEV NAB N NSP 0 -15.851 -23.114 -14.890 -EEV NAX N NR6 0 -11.610 -25.134 -10.789 -EEV NAY N NH1 0 -12.146 -11.664 -10.953 -EEV NBN N NT 0 -13.766 -15.410 -9.857 -EEV NBO N NT 0 -13.937 -21.205 -12.625 -EEV OAC O O 0 -12.674 -26.411 -9.281 -EEV OAZ O O2 0 -13.867 -23.739 -11.315 -EEV SBA S S2 0 -10.367 -7.260 -12.408 -EEV H1 H H 0 -14.665 -8.166 -10.922 -EEV H2 H H 0 -17.221 -17.628 -10.350 -EEV H3 H H 0 -17.319 -18.011 -11.883 -EEV H4 H H 0 -16.632 -16.652 -11.451 -EEV H5 H H 0 -12.509 -18.128 -9.635 -EEV H6 H H 0 -12.092 -20.037 -10.878 -EEV H7 H H 0 -9.566 -10.559 -11.961 -EEV H8 H H 0 -16.849 -20.006 -13.071 -EEV H9 H H 0 -12.582 -14.064 -11.875 -EEV H10 H H 0 -13.851 -13.222 -12.328 -EEV H11 H H 0 -11.745 -13.679 -9.361 -EEV H12 H H 0 -12.584 -12.643 -8.495 -EEV H13 H H 0 -15.204 -14.379 -10.805 -EEV H14 H H 0 -14.482 -15.423 -11.737 -EEV H15 H H 0 -14.449 -14.052 -8.547 -EEV H16 H H 0 -13.220 -14.870 -8.000 -EEV H17 H H 0 -14.670 -25.040 -10.052 -EEV H18 H H 0 -13.820 -23.891 -9.338 -EEV H19 H H 0 -10.640 -23.553 -11.567 -EEV H20 H H 0 -11.493 -24.357 -12.641 -EEV H21 H H 0 -14.341 -16.772 -8.487 -EEV H22 H H 0 -15.530 -16.272 -9.399 -EEV H23 H H 0 -7.966 -7.827 -13.686 -EEV H24 H H 0 -7.595 -9.262 -13.160 -EEV H25 H H 0 -12.911 -22.664 -13.581 -EEV H26 H H 0 -11.973 -21.577 -12.877 -EEV H27 H H 0 -13.970 -12.178 -10.274 -EEV H28 H H 0 -12.461 -22.473 -10.752 -EEV H29 H H 0 -10.939 -25.652 -10.722 -EEV H30 H H 0 -11.342 -11.963 -11.111 +EEV C4 C1 C CR56 0 -11.493 -7.899 -10.873 +EEV C5 C2 C CR56 0 -11.385 -9.211 -11.311 +EEV C6 C3 C CR6 0 -12.412 -10.114 -10.915 +EEV N1 N1 N N20 0 -13.413 -9.637 -10.138 +EEV N3 N2 N N20 0 -12.498 -7.443 -10.104 +EEV C2 C4 C CR16 0 -13.411 -8.347 -9.777 +EEV CAA C5 C CH3 0 -16.660 -17.765 -12.056 +EEV CAG C6 C CSP 0 -14.734 -22.648 -14.144 +EEV CAI C7 C CR16 0 -13.344 -18.328 -10.222 +EEV CAJ C8 C CR16 0 -12.894 -19.520 -10.750 +EEV CAK C9 C CR15 0 -10.190 -9.419 -12.131 +EEV CAL C10 C CR15 0 -15.428 -20.492 -13.125 +EEV CAM C11 C CH2 0 -13.506 -13.553 -12.038 +EEV CAN C12 C CH2 0 -13.057 -13.078 -9.599 +EEV CAO C13 C CH2 0 -14.427 -14.691 -11.606 +EEV CAP C14 C CH2 0 -13.995 -14.228 -9.243 +EEV CAQ C15 C CH2 0 -14.059 -24.613 -9.936 +EEV CAR C16 C CH2 0 -11.314 -24.107 -10.776 +EEV CAS C17 C CH2 0 -14.880 -16.412 -9.913 +EEV CAT C18 C CH2 0 -8.168 -8.109 -13.047 +EEV CAU C19 C CH2 0 -12.330 -22.250 -12.248 +EEV CBB C20 C CR6 0 -12.918 -25.438 -9.407 +EEV CBC C21 C CR6 0 -15.349 -18.352 -11.585 +EEV CBD C22 C CR5 0 -9.454 -8.297 -12.282 +EEV CBE C23 C CR5 0 -14.556 -21.545 -13.265 +EEV CBF C24 C CR6 0 -14.542 -17.725 -10.610 +EEV CBH C25 C CR56 0 -14.898 -19.591 -12.144 +EEV CBK C26 C CR56 0 -13.680 -20.149 -11.714 +EEV CBL C27 C CH1 0 -13.399 -12.474 -10.959 +EEV CBM C28 C CH1 0 -12.476 -23.125 -11.013 +EEV CBP C29 C CT 0 -6.958 -8.601 -12.318 +EEV FAD F1 F F 0 -6.782 -7.981 -11.152 +EEV FAE F2 F F 0 -7.025 -9.903 -12.046 +EEV FAF F3 F F 0 -5.838 -8.418 -13.015 +EEV NAB N3 N NSP 0 -14.877 -23.533 -14.850 +EEV NAX N4 N NH1 0 -11.691 -25.154 -9.820 +EEV NAY N5 N NH1 0 -12.417 -11.435 -11.278 +EEV NBN N6 N N30 0 -14.034 -15.258 -10.300 +EEV NBO N7 N NH0 0 -13.479 -21.348 -12.411 +EEV OAC O1 O O 0 -13.147 -26.354 -8.595 +EEV OAZ O2 O O2 0 -13.723 -23.843 -11.103 +EEV SBA S1 S S2 0 -10.176 -6.953 -11.444 +EEV H1 H1 H H 0 -14.129 -8.062 -9.239 +EEV H2 H2 H H 0 -17.250 -17.636 -11.296 +EEV H3 H3 H H 0 -17.086 -18.360 -12.690 +EEV H4 H4 H H 0 -16.495 -16.909 -12.483 +EEV H5 H5 H H 0 -12.817 -17.904 -9.573 +EEV H6 H6 H H 0 -12.075 -19.896 -10.461 +EEV H7 H7 H H 0 -9.944 -10.228 -12.516 +EEV H8 H8 H H 0 -16.234 -20.395 -13.597 +EEV H9 H9 H H 0 -13.853 -13.147 -12.867 +EEV H10 H10 H H 0 -12.608 -13.911 -12.229 +EEV H11 H11 H H 0 -13.121 -12.378 -8.909 +EEV H12 H12 H H 0 -12.127 -13.406 -9.614 +EEV H13 H13 H H 0 -14.394 -15.389 -12.285 +EEV H14 H14 H H 0 -15.347 -14.362 -11.561 +EEV H15 H15 H H 0 -13.686 -14.629 -8.409 +EEV H16 H16 H H 0 -14.894 -13.875 -9.089 +EEV H17 H17 H H 0 -14.804 -25.212 -10.156 +EEV H18 H18 H H 0 -14.367 -24.006 -9.227 +EEV H19 H19 H H 0 -10.534 -23.608 -10.430 +EEV H20 H20 H H 0 -11.058 -24.529 -11.634 +EEV H21 H21 H H 0 -14.808 -16.557 -8.943 +EEV H22 H22 H H 0 -15.825 -16.185 -10.048 +EEV H23 H23 H H 0 -8.054 -7.150 -13.243 +EEV H24 H24 H H 0 -8.238 -8.585 -13.906 +EEV H25 H25 H H 0 -11.502 -21.711 -12.171 +EEV H26 H26 H H 0 -12.242 -22.824 -13.050 +EEV H27 H27 H H 0 -14.286 -12.046 -10.883 +EEV H28 H28 H H 0 -12.526 -22.501 -10.245 +EEV H29 H29 H H 0 -11.047 -25.638 -9.489 +EEV H30 H30 H H 0 -11.734 -11.702 -11.748 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +EEV C4 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a]){1|C<4>,1|N<2>,1|N<3>,2|H<1>} +EEV C5 C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]H)(C[6a]N[6a]N){1|C<3>,1|C<4>} +EEV C6 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NC[6]H){1|C<3>,1|N<2>,1|S<2>,2|H<1>} +EEV N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){2|C<3>} +EEV N3 N[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]N[6a]H){3|C<3>} +EEV C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,1|N<3>,1|S<2>} +EEV CAA C(C[6a]C[5a,6a]C[6a])(H)3 +EEV CAG C(C[5a]C[5a]N[5a])(N) +EEV CAI C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|N<3>} +EEV CAJ C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){2|C<4>,3|C<3>} +EEV CAK C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|N<3>,2|N<2>} +EEV CAL C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|C<4>} +EEV CAM C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +EEV CAN C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +EEV CAO C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +EEV CAP C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +EEV CAQ C[6](C[6]N[6]O)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +EEV CAR C[6](C[6]O[6]CH)(N[6]C[6]H)(H)2{1|C<4>,1|O<1>} +EEV CAS C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +EEV CAT C(C[5a]C[5a]S[5a])(CF3)(H)2 +EEV CAU C(N[5a]C[5a,6a]C[5a])(C[6]C[6]O[6]H)(H)2 +EEV CBB C[6](C[6]O[6]HH)(N[6]C[6]H)(O){1|C<4>,2|H<1>} +EEV CBC C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(CH3){1|N<3>,2|C<3>,2|H<1>} +EEV CBD C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){1|C<3>,1|N<2>} +EEV CBE C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CN){2|C<3>} +EEV CBF C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(CN[6]HH){1|H<1>,2|C<3>} +EEV CBH C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +EEV CBK C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<2>,1|C<3>,1|C<4>,2|H<1>} +EEV CBL C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|N<3>,4|H<1>} +EEV CBM C[6](C[6]N[6]HH)(CN[5a]HH)(O[6]C[6])(H){1|C<3>,3|H<1>} +EEV CBP C(CC[5a]HH)(F)3 +EEV FAD F(CCFF) +EEV FAE F(CCFF) +EEV FAF F(CCFF) +EEV NAB N(CC[5a]) +EEV NAX N[6](C[6]C[6]HH)(C[6]C[6]O)(H){1|C<4>,1|O<2>,3|H<1>} +EEV NAY N(C[6a]C[5a,6a]N[6a])(C[6]C[6]2H)(H) +EEV NBN N[6](C[6]C[6]HH)2(CC[6a]HH){1|C<4>,4|H<1>} +EEV NBO N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6]HH){2|C<3>,2|H<1>} +EEV OAC O(C[6]C[6]N[6]) +EEV OAZ O[6](C[6]C[6]CH)(C[6]C[6]HH){1|N<3>,1|O<1>,2|H<1>} +EEV SBA S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|H<1>,2|C<3>} +EEV H1 H(C[6a]N[6a]2) +EEV H2 H(CC[6a]HH) +EEV H3 H(CC[6a]HH) +EEV H4 H(CC[6a]HH) +EEV H5 H(C[6a]C[6a]2) +EEV H6 H(C[6a]C[5a,6a]C[6a]) +EEV H7 H(C[5a]C[5a,6a]C[5a]) +EEV H8 H(C[5a]C[5a,6a]C[5a]) +EEV H9 H(C[6]C[6]2H) +EEV H10 H(C[6]C[6]2H) +EEV H11 H(C[6]C[6]2H) +EEV H12 H(C[6]C[6]2H) +EEV H13 H(C[6]C[6]N[6]H) +EEV H14 H(C[6]C[6]N[6]H) +EEV H15 H(C[6]C[6]N[6]H) +EEV H16 H(C[6]C[6]N[6]H) +EEV H17 H(C[6]C[6]O[6]H) +EEV H18 H(C[6]C[6]O[6]H) +EEV H19 H(C[6]C[6]N[6]H) +EEV H20 H(C[6]C[6]N[6]H) +EEV H21 H(CC[6a]N[6]H) +EEV H22 H(CC[6a]N[6]H) +EEV H23 H(CC[5a]CH) +EEV H24 H(CC[5a]CH) +EEV H25 H(CN[5a]C[6]H) +EEV H26 H(CN[5a]C[6]H) +EEV H27 H(C[6]C[6]2N) +EEV H28 H(C[6]C[6]O[6]C) +EEV H29 H(N[6]C[6]2) +EEV H30 H(NC[6a]C[6]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -EEV CAG NAB TRIPLE n 1.149 0.0200 1.149 0.0200 -EEV CAG CBE SINGLE n 1.417 0.0100 1.417 0.0100 -EEV CAL CBE DOUBLE y 1.417 0.0200 1.417 0.0200 -EEV CBE NBO SINGLE y 1.371 0.0105 1.371 0.0105 -EEV CAT CBD SINGLE n 1.486 0.0100 1.486 0.0100 -EEV CAT CBP SINGLE n 1.515 0.0200 1.515 0.0200 -EEV CAU NBO SINGLE n 1.465 0.0100 1.465 0.0100 -EEV CAU CBM SINGLE n 1.540 0.0193 1.540 0.0193 -EEV CAL CBH SINGLE y 1.429 0.0113 1.429 0.0113 -EEV CBK NBO SINGLE y 1.408 0.0200 1.408 0.0200 -EEV CBD SBA SINGLE y 1.695 0.0200 1.695 0.0200 -EEV CAK CBD DOUBLE y 1.338 0.0151 1.338 0.0151 -EEV C4 SBA SINGLE y 1.695 0.0200 1.695 0.0200 -EEV CBP FAF SINGLE n 1.329 0.0135 1.329 0.0135 -EEV C5 CAK SINGLE y 1.432 0.0110 1.432 0.0110 -EEV CBH CBK DOUBLE y 1.410 0.0100 1.410 0.0100 -EEV CAJ CBK SINGLE y 1.392 0.0100 1.392 0.0100 -EEV CBC CBH SINGLE y 1.406 0.0127 1.406 0.0127 -EEV C4 C5 DOUBLE y 1.401 0.0200 1.401 0.0200 -EEV C4 N3 SINGLE y 1.338 0.0176 1.338 0.0176 -EEV CAM CAO SINGLE n 1.517 0.0183 1.517 0.0183 -EEV CAM CBL SINGLE n 1.517 0.0100 1.517 0.0100 -EEV CAR CBM SINGLE n 1.518 0.0147 1.518 0.0147 -EEV CAR NAX SINGLE n 1.457 0.0100 1.457 0.0100 -EEV CBP FAD SINGLE n 1.329 0.0135 1.329 0.0135 -EEV CBP FAE SINGLE n 1.329 0.0135 1.329 0.0135 -EEV C5 C6 SINGLE y 1.414 0.0103 1.414 0.0103 -EEV CBM OAZ SINGLE n 1.430 0.0108 1.430 0.0108 -EEV CAQ OAZ SINGLE n 1.425 0.0100 1.425 0.0100 -EEV N3 C2 DOUBLE y 1.330 0.0100 1.330 0.0100 -EEV CAO NBN SINGLE n 1.458 0.0100 1.458 0.0100 -EEV CAA CBC SINGLE n 1.505 0.0100 1.505 0.0100 -EEV C6 NAY SINGLE n 1.351 0.0200 1.351 0.0200 -EEV C6 N1 DOUBLE y 1.353 0.0100 1.353 0.0100 -EEV CAI CAJ DOUBLE y 1.375 0.0200 1.375 0.0200 -EEV CBC CBF DOUBLE y 1.403 0.0111 1.403 0.0111 -EEV CBL NAY SINGLE n 1.457 0.0100 1.457 0.0100 -EEV N1 C2 SINGLE y 1.339 0.0100 1.339 0.0100 -EEV CAN CBL SINGLE n 1.517 0.0100 1.517 0.0100 -EEV CBB NAX SINGLE n 1.326 0.0114 1.326 0.0114 -EEV CAI CBF SINGLE y 1.398 0.0200 1.398 0.0200 -EEV CAS CBF SINGLE n 1.509 0.0100 1.509 0.0100 -EEV CAQ CBB SINGLE n 1.487 0.0146 1.487 0.0146 -EEV CBB OAC DOUBLE n 1.237 0.0107 1.237 0.0107 -EEV CAS NBN SINGLE n 1.465 0.0100 1.465 0.0100 -EEV CAP NBN SINGLE n 1.458 0.0100 1.458 0.0100 -EEV CAN CAP SINGLE n 1.517 0.0183 1.517 0.0183 -EEV C2 H1 SINGLE n 1.082 0.0130 0.935 0.0100 -EEV CAA H2 SINGLE n 1.089 0.0100 0.971 0.0120 -EEV CAA H3 SINGLE n 1.089 0.0100 0.971 0.0120 -EEV CAA H4 SINGLE n 1.089 0.0100 0.971 0.0120 -EEV CAI H5 SINGLE n 1.082 0.0130 0.935 0.0103 -EEV CAJ H6 SINGLE n 1.082 0.0130 0.938 0.0185 -EEV CAK H7 SINGLE n 1.082 0.0130 0.942 0.0149 -EEV CAL H8 SINGLE n 1.082 0.0130 0.942 0.0152 -EEV CAM H9 SINGLE n 1.089 0.0100 0.982 0.0100 -EEV CAM H10 SINGLE n 1.089 0.0100 0.982 0.0100 -EEV CAN H11 SINGLE n 1.089 0.0100 0.982 0.0100 -EEV CAN H12 SINGLE n 1.089 0.0100 0.982 0.0100 -EEV CAO H13 SINGLE n 1.089 0.0100 0.973 0.0129 -EEV CAO H14 SINGLE n 1.089 0.0100 0.973 0.0129 -EEV CAP H15 SINGLE n 1.089 0.0100 0.973 0.0129 -EEV CAP H16 SINGLE n 1.089 0.0100 0.973 0.0129 -EEV CAQ H17 SINGLE n 1.089 0.0100 0.990 0.0100 -EEV CAQ H18 SINGLE n 1.089 0.0100 0.990 0.0100 -EEV CAR H19 SINGLE n 1.089 0.0100 0.979 0.0148 -EEV CAR H20 SINGLE n 1.089 0.0100 0.979 0.0148 -EEV CAS H21 SINGLE n 1.089 0.0100 0.982 0.0103 -EEV CAS H22 SINGLE n 1.089 0.0100 0.982 0.0103 -EEV CAT H23 SINGLE n 1.089 0.0100 0.974 0.0100 -EEV CAT H24 SINGLE n 1.089 0.0100 0.974 0.0100 -EEV CAU H25 SINGLE n 1.089 0.0100 0.990 0.0100 -EEV CAU H26 SINGLE n 1.089 0.0100 0.990 0.0100 -EEV CBL H27 SINGLE n 1.089 0.0100 0.985 0.0100 -EEV CBM H28 SINGLE n 1.089 0.0100 0.987 0.0182 -EEV NAX H29 SINGLE n 1.016 0.0100 0.849 0.0200 -EEV NAY H30 SINGLE n 1.016 0.0100 0.873 0.0200 +EEV CAG NAB TRIPLE n 1.141 0.0100 1.141 0.0100 +EEV CAG CBE SINGLE n 1.421 0.0100 1.421 0.0100 +EEV CAL CBE DOUBLE y 1.376 0.0147 1.376 0.0147 +EEV CBE NBO SINGLE y 1.384 0.0131 1.384 0.0131 +EEV CAT CBD SINGLE n 1.508 0.0173 1.508 0.0173 +EEV CAT CBP SINGLE n 1.496 0.0100 1.496 0.0100 +EEV CAU NBO SINGLE n 1.461 0.0147 1.461 0.0147 +EEV CAU CBM SINGLE n 1.513 0.0139 1.513 0.0139 +EEV CAL CBH SINGLE y 1.434 0.0200 1.434 0.0200 +EEV CBK NBO SINGLE y 1.390 0.0156 1.390 0.0156 +EEV CBD SBA SINGLE y 1.743 0.0100 1.743 0.0100 +EEV CAK CBD DOUBLE y 1.348 0.0100 1.348 0.0100 +EEV C4 SBA SINGLE y 1.723 0.0100 1.723 0.0100 +EEV CBP FAF SINGLE n 1.332 0.0100 1.332 0.0100 +EEV C5 CAK SINGLE y 1.443 0.0200 1.443 0.0200 +EEV CBH CBK DOUBLE y 1.408 0.0100 1.408 0.0100 +EEV CAJ CBK SINGLE y 1.393 0.0100 1.393 0.0100 +EEV CBC CBH SINGLE y 1.423 0.0152 1.423 0.0152 +EEV C4 C5 DOUBLE y 1.388 0.0127 1.388 0.0127 +EEV C4 N3 SINGLE y 1.348 0.0128 1.348 0.0128 +EEV CAM CAO SINGLE n 1.520 0.0101 1.520 0.0101 +EEV CAM CBL SINGLE n 1.518 0.0127 1.518 0.0127 +EEV CAR CBM SINGLE n 1.526 0.0170 1.526 0.0170 +EEV CAR NAX SINGLE n 1.460 0.0152 1.460 0.0152 +EEV CBP FAD SINGLE n 1.332 0.0100 1.332 0.0100 +EEV CBP FAE SINGLE n 1.332 0.0100 1.332 0.0100 +EEV C5 C6 SINGLE y 1.420 0.0104 1.420 0.0104 +EEV CBM OAZ SINGLE n 1.424 0.0151 1.424 0.0151 +EEV CAQ OAZ SINGLE n 1.424 0.0129 1.424 0.0129 +EEV N3 C2 DOUBLE y 1.327 0.0100 1.327 0.0100 +EEV CAO NBN SINGLE n 1.460 0.0100 1.460 0.0100 +EEV CAA CBC SINGLE n 1.507 0.0100 1.507 0.0100 +EEV C6 NAY SINGLE n 1.345 0.0188 1.345 0.0188 +EEV C6 N1 DOUBLE y 1.349 0.0100 1.349 0.0100 +EEV CAI CAJ DOUBLE y 1.380 0.0100 1.380 0.0100 +EEV CBC CBF DOUBLE y 1.404 0.0106 1.404 0.0106 +EEV CBL NAY SINGLE n 1.458 0.0107 1.458 0.0107 +EEV N1 C2 SINGLE y 1.339 0.0100 1.339 0.0100 +EEV CAN CBL SINGLE n 1.518 0.0127 1.518 0.0127 +EEV CBB NAX SINGLE n 1.320 0.0100 1.320 0.0100 +EEV CAI CBF SINGLE y 1.395 0.0109 1.395 0.0109 +EEV CAS CBF SINGLE n 1.507 0.0160 1.507 0.0160 +EEV CAQ CBB SINGLE n 1.484 0.0200 1.484 0.0200 +EEV CBB OAC DOUBLE n 1.245 0.0100 1.245 0.0100 +EEV CAS NBN SINGLE n 1.467 0.0103 1.467 0.0103 +EEV CAP NBN SINGLE n 1.460 0.0100 1.460 0.0100 +EEV CAN CAP SINGLE n 1.520 0.0101 1.520 0.0101 +EEV C2 H1 SINGLE n 1.085 0.0150 0.942 0.0105 +EEV CAA H2 SINGLE n 1.092 0.0100 0.970 0.0125 +EEV CAA H3 SINGLE n 1.092 0.0100 0.970 0.0125 +EEV CAA H4 SINGLE n 1.092 0.0100 0.970 0.0125 +EEV CAI H5 SINGLE n 1.085 0.0150 0.938 0.0104 +EEV CAJ H6 SINGLE n 1.085 0.0150 0.947 0.0200 +EEV CAK H7 SINGLE n 1.085 0.0150 0.930 0.0100 +EEV CAL H8 SINGLE n 1.085 0.0150 0.939 0.0100 +EEV CAM H9 SINGLE n 1.092 0.0100 0.986 0.0100 +EEV CAM H10 SINGLE n 1.092 0.0100 0.986 0.0100 +EEV CAN H11 SINGLE n 1.092 0.0100 0.986 0.0100 +EEV CAN H12 SINGLE n 1.092 0.0100 0.986 0.0100 +EEV CAO H13 SINGLE n 1.092 0.0100 0.973 0.0187 +EEV CAO H14 SINGLE n 1.092 0.0100 0.973 0.0187 +EEV CAP H15 SINGLE n 1.092 0.0100 0.973 0.0187 +EEV CAP H16 SINGLE n 1.092 0.0100 0.973 0.0187 +EEV CAQ H17 SINGLE n 1.092 0.0100 0.982 0.0104 +EEV CAQ H18 SINGLE n 1.092 0.0100 0.982 0.0104 +EEV CAR H19 SINGLE n 1.092 0.0100 0.989 0.0100 +EEV CAR H20 SINGLE n 1.092 0.0100 0.989 0.0100 +EEV CAS H21 SINGLE n 1.092 0.0100 0.982 0.0141 +EEV CAS H22 SINGLE n 1.092 0.0100 0.982 0.0141 +EEV CAT H23 SINGLE n 1.092 0.0100 0.985 0.0142 +EEV CAT H24 SINGLE n 1.092 0.0100 0.985 0.0142 +EEV CAU H25 SINGLE n 1.092 0.0100 0.990 0.0100 +EEV CAU H26 SINGLE n 1.092 0.0100 0.990 0.0100 +EEV CBL H27 SINGLE n 1.092 0.0100 0.987 0.0100 +EEV CBM H28 SINGLE n 1.092 0.0100 0.988 0.0184 +EEV NAX H29 SINGLE n 1.013 0.0120 0.870 0.0200 +EEV NAY H30 SINGLE n 1.013 0.0120 0.869 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -187,146 +265,147 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -EEV SBA C4 C5 108.558 3.00 -EEV SBA C4 N3 129.030 3.00 -EEV C5 C4 N3 122.412 2.68 -EEV CAK C5 C4 107.004 1.50 -EEV CAK C5 C6 134.556 2.40 -EEV C4 C5 C6 118.440 1.50 -EEV C5 C6 NAY 123.074 2.29 -EEV C5 C6 N1 118.749 1.50 -EEV NAY C6 N1 118.177 1.88 -EEV C6 N1 C2 118.322 1.50 -EEV C4 N3 C2 115.778 1.50 -EEV N3 C2 N1 126.299 1.50 -EEV N3 C2 H1 116.871 1.50 -EEV N1 C2 H1 116.831 1.50 -EEV CBC CAA H2 109.472 1.50 -EEV CBC CAA H3 109.472 1.50 -EEV CBC CAA H4 109.472 1.50 -EEV H2 CAA H3 109.424 1.50 -EEV H2 CAA H4 109.424 1.50 -EEV H3 CAA H4 109.424 1.50 -EEV NAB CAG CBE 178.257 1.50 -EEV CAJ CAI CBF 122.186 1.50 -EEV CAJ CAI H5 118.726 1.50 -EEV CBF CAI H5 119.088 1.50 -EEV CBK CAJ CAI 117.488 1.50 -EEV CBK CAJ H6 121.246 1.50 -EEV CAI CAJ H6 121.266 1.50 -EEV CBD CAK C5 107.321 1.50 -EEV CBD CAK H7 126.613 1.50 -EEV C5 CAK H7 126.066 1.50 -EEV CBE CAL CBH 107.133 1.50 -EEV CBE CAL H8 126.845 1.50 -EEV CBH CAL H8 126.022 1.50 -EEV CAO CAM CBL 110.795 1.50 -EEV CAO CAM H9 109.507 1.50 -EEV CAO CAM H10 109.507 1.50 -EEV CBL CAM H9 109.341 1.50 -EEV CBL CAM H10 109.341 1.50 -EEV H9 CAM H10 108.048 1.50 -EEV CBL CAN CAP 110.795 1.50 -EEV CBL CAN H11 109.341 1.50 -EEV CBL CAN H12 109.341 1.50 -EEV CAP CAN H11 109.507 1.50 -EEV CAP CAN H12 109.507 1.50 -EEV H11 CAN H12 108.048 1.50 -EEV CAM CAO NBN 111.032 1.50 -EEV CAM CAO H13 109.494 1.50 -EEV CAM CAO H14 109.494 1.50 -EEV NBN CAO H13 109.373 1.50 -EEV NBN CAO H14 109.373 1.50 -EEV H13 CAO H14 108.159 1.50 -EEV NBN CAP CAN 111.032 1.50 -EEV NBN CAP H15 109.373 1.50 -EEV NBN CAP H16 109.373 1.50 -EEV CAN CAP H15 109.494 1.50 -EEV CAN CAP H16 109.494 1.50 -EEV H15 CAP H16 108.159 1.50 -EEV OAZ CAQ CBB 112.738 1.50 -EEV OAZ CAQ H17 109.058 1.50 -EEV OAZ CAQ H18 109.058 1.50 -EEV CBB CAQ H17 109.260 1.50 -EEV CBB CAQ H18 109.260 1.50 -EEV H17 CAQ H18 107.653 1.50 -EEV CBM CAR NAX 110.160 1.50 -EEV CBM CAR H19 108.813 1.50 -EEV CBM CAR H20 108.813 1.50 -EEV NAX CAR H19 109.237 1.50 -EEV NAX CAR H20 109.237 1.50 -EEV H19 CAR H20 108.200 1.50 -EEV CBF CAS NBN 113.178 1.54 -EEV CBF CAS H21 109.072 1.50 -EEV CBF CAS H22 109.072 1.50 -EEV NBN CAS H21 108.958 1.50 -EEV NBN CAS H22 108.958 1.50 -EEV H21 CAS H22 107.841 1.50 -EEV CBD CAT CBP 113.284 1.50 -EEV CBD CAT H23 108.883 1.50 -EEV CBD CAT H24 108.883 1.50 -EEV CBP CAT H23 109.072 1.50 -EEV CBP CAT H24 109.072 1.50 -EEV H23 CAT H24 107.724 1.50 -EEV NBO CAU CBM 112.573 1.57 -EEV NBO CAU H25 108.790 1.50 -EEV NBO CAU H26 108.790 1.50 -EEV CBM CAU H25 109.373 1.50 -EEV CBM CAU H26 109.373 1.50 -EEV H25 CAU H26 107.909 1.50 -EEV NAX CBB CAQ 116.996 1.63 -EEV NAX CBB OAC 121.607 1.50 -EEV CAQ CBB OAC 121.397 1.74 -EEV CBH CBC CAA 120.023 1.50 -EEV CBH CBC CBF 119.527 1.50 -EEV CAA CBC CBF 120.450 1.50 -EEV CAT CBD SBA 120.145 3.00 -EEV CAT CBD CAK 131.297 2.41 -EEV SBA CBD CAK 108.558 3.00 -EEV CAG CBE CAL 126.672 2.24 -EEV CAG CBE NBO 124.198 1.50 -EEV CAL CBE NBO 109.130 2.05 -EEV CBC CBF CAI 120.354 1.50 -EEV CBC CBF CAS 119.929 1.78 -EEV CAI CBF CAS 119.717 1.50 -EEV CAL CBH CBK 107.837 1.50 -EEV CAL CBH CBC 133.640 3.00 -EEV CBK CBH CBC 118.523 1.50 -EEV NBO CBK CBH 107.584 1.50 -EEV NBO CBK CAJ 130.495 1.50 -EEV CBH CBK CAJ 121.921 1.50 -EEV CAM CBL NAY 111.209 2.04 -EEV CAM CBL CAN 110.769 1.50 -EEV CAM CBL H27 107.655 1.50 -EEV NAY CBL CAN 111.209 2.04 -EEV NAY CBL H27 108.206 1.50 -EEV CAN CBL H27 107.655 1.50 -EEV CAU CBM CAR 111.163 2.25 -EEV CAU CBM OAZ 109.127 2.52 -EEV CAU CBM H28 109.028 2.89 -EEV CAR CBM OAZ 110.767 1.50 -EEV CAR CBM H28 109.300 1.50 -EEV OAZ CBM H28 107.829 1.50 -EEV CAT CBP FAF 111.267 1.50 -EEV CAT CBP FAD 111.267 1.50 -EEV CAT CBP FAE 111.267 1.50 -EEV FAF CBP FAD 107.197 1.50 -EEV FAF CBP FAE 107.197 1.50 -EEV FAD CBP FAE 107.197 1.50 -EEV CAR NAX CBB 126.462 1.50 -EEV CAR NAX H29 117.211 2.67 -EEV CBB NAX H29 116.327 2.01 -EEV C6 NAY CBL 123.034 2.33 -EEV C6 NAY H30 118.342 1.52 -EEV CBL NAY H30 118.624 1.57 -EEV CAO NBN CAS 110.624 1.50 -EEV CAO NBN CAP 109.879 1.50 -EEV CAS NBN CAP 110.624 1.50 -EEV CBE NBO CAU 127.776 1.50 -EEV CBE NBO CBK 107.594 1.50 -EEV CAU NBO CBK 124.975 2.43 -EEV CBM OAZ CAQ 111.532 1.50 -EEV CBD SBA C4 108.558 3.00 +EEV SBA C4 C5 111.201 1.50 +EEV SBA C4 N3 124.785 1.50 +EEV C5 C4 N3 124.014 1.50 +EEV CAK C5 C4 110.837 1.50 +EEV CAK C5 C6 131.283 3.00 +EEV C4 C5 C6 117.880 3.00 +EEV C5 C6 NAY 123.446 1.50 +EEV C5 C6 N1 118.512 1.50 +EEV NAY C6 N1 118.042 3.00 +EEV C6 N1 C2 118.064 1.50 +EEV C4 N3 C2 115.626 1.50 +EEV N3 C2 N1 125.904 1.50 +EEV N3 C2 H1 117.524 1.50 +EEV N1 C2 H1 116.572 1.50 +EEV CBC CAA H2 109.469 1.50 +EEV CBC CAA H3 109.469 1.50 +EEV CBC CAA H4 109.469 1.50 +EEV H2 CAA H3 109.392 1.50 +EEV H2 CAA H4 109.392 1.50 +EEV H3 CAA H4 109.392 1.50 +EEV NAB CAG CBE 180.000 3.00 +EEV CAJ CAI CBF 122.110 1.50 +EEV CAJ CAI H5 118.725 1.50 +EEV CBF CAI H5 119.165 1.50 +EEV CBK CAJ CAI 117.666 1.50 +EEV CBK CAJ H6 121.213 1.50 +EEV CAI CAJ H6 121.121 1.50 +EEV CBD CAK C5 111.350 1.50 +EEV CBD CAK H7 122.946 1.50 +EEV C5 CAK H7 125.704 1.50 +EEV CBE CAL CBH 107.963 3.00 +EEV CBE CAL H8 125.528 3.00 +EEV CBH CAL H8 126.509 1.50 +EEV CAO CAM CBL 110.411 1.50 +EEV CAO CAM H9 109.588 1.50 +EEV CAO CAM H10 109.588 1.50 +EEV CBL CAM H9 109.327 1.50 +EEV CBL CAM H10 109.327 1.50 +EEV H9 CAM H10 108.077 1.50 +EEV CBL CAN CAP 110.411 1.50 +EEV CBL CAN H11 109.327 1.50 +EEV CBL CAN H12 109.327 1.50 +EEV CAP CAN H11 109.588 1.50 +EEV CAP CAN H12 109.588 1.50 +EEV H11 CAN H12 108.077 1.50 +EEV CAM CAO NBN 110.962 1.50 +EEV CAM CAO H13 109.461 1.50 +EEV CAM CAO H14 109.461 1.50 +EEV NBN CAO H13 109.362 1.50 +EEV NBN CAO H14 109.362 1.50 +EEV H13 CAO H14 108.220 1.50 +EEV NBN CAP CAN 110.962 1.50 +EEV NBN CAP H15 109.362 1.50 +EEV NBN CAP H16 109.362 1.50 +EEV CAN CAP H15 109.461 1.50 +EEV CAN CAP H16 109.461 1.50 +EEV H15 CAP H16 108.220 1.50 +EEV OAZ CAQ CBB 112.918 1.50 +EEV OAZ CAQ H17 108.993 1.50 +EEV OAZ CAQ H18 108.993 1.50 +EEV CBB CAQ H17 108.799 1.50 +EEV CBB CAQ H18 108.799 1.50 +EEV H17 CAQ H18 107.642 1.50 +EEV CBM CAR NAX 112.096 1.50 +EEV CBM CAR H19 108.963 1.50 +EEV CBM CAR H20 108.963 1.50 +EEV NAX CAR H19 109.245 2.12 +EEV NAX CAR H20 109.245 2.12 +EEV H19 CAR H20 108.223 1.50 +EEV CBF CAS NBN 113.238 2.34 +EEV CBF CAS H21 109.180 1.50 +EEV CBF CAS H22 109.180 1.50 +EEV NBN CAS H21 108.907 1.50 +EEV NBN CAS H22 108.907 1.50 +EEV H21 CAS H22 107.874 3.00 +EEV CBD CAT CBP 113.837 3.00 +EEV CBD CAT H23 108.766 1.50 +EEV CBD CAT H24 108.766 1.50 +EEV CBP CAT H23 108.886 1.50 +EEV CBP CAT H24 108.886 1.50 +EEV H23 CAT H24 107.743 1.50 +EEV NBO CAU CBM 111.337 2.92 +EEV NBO CAU H25 109.207 1.50 +EEV NBO CAU H26 109.207 1.50 +EEV CBM CAU H25 109.262 1.50 +EEV CBM CAU H26 109.262 1.50 +EEV H25 CAU H26 107.981 1.50 +EEV NAX CBB CAQ 117.530 2.76 +EEV NAX CBB OAC 121.981 1.50 +EEV CAQ CBB OAC 120.489 3.00 +EEV CBH CBC CAA 120.373 2.46 +EEV CBH CBC CBF 118.653 1.50 +EEV CAA CBC CBF 120.975 1.74 +EEV CAT CBD SBA 120.132 1.50 +EEV CAT CBD CAK 128.850 1.68 +EEV SBA CBD CAK 111.018 1.50 +EEV CAG CBE CAL 127.349 3.00 +EEV CAG CBE NBO 124.472 2.96 +EEV CAL CBE NBO 108.179 1.50 +EEV CBC CBF CAI 120.287 1.50 +EEV CBC CBF CAS 120.020 3.00 +EEV CAI CBF CAS 119.694 1.75 +EEV CAL CBH CBK 107.318 1.50 +EEV CAL CBH CBC 133.222 3.00 +EEV CBK CBH CBC 119.460 1.95 +EEV NBO CBK CBH 108.239 1.50 +EEV NBO CBK CAJ 129.937 2.15 +EEV CBH CBK CAJ 121.824 1.50 +EEV CAM CBL NAY 110.857 3.00 +EEV CAM CBL CAN 110.630 1.50 +EEV CAM CBL H27 107.760 1.78 +EEV NAY CBL CAN 110.857 3.00 +EEV NAY CBL H27 108.403 1.50 +EEV CAN CBL H27 107.760 1.78 +EEV CAU CBM CAR 111.156 3.00 +EEV CAU CBM OAZ 108.255 3.00 +EEV CAU CBM H28 109.238 3.00 +EEV CAR CBM OAZ 110.815 2.73 +EEV CAR CBM H28 109.191 1.51 +EEV OAZ CBM H28 108.549 1.54 +EEV CAT CBP FAF 112.529 1.50 +EEV CAT CBP FAD 112.529 1.50 +EEV CAT CBP FAE 112.529 1.50 +EEV FAF CBP FAD 106.564 1.50 +EEV FAF CBP FAE 106.564 1.50 +EEV FAD CBP FAE 106.564 1.50 +EEV CAR NAX CBB 126.219 1.50 +EEV CAR NAX H29 117.580 3.00 +EEV CBB NAX H29 116.201 3.00 +EEV C6 NAY CBL 124.983 2.63 +EEV C6 NAY H30 117.696 3.00 +EEV CBL NAY H30 117.320 3.00 +EEV CAO NBN CAS 110.531 1.50 +EEV CAO NBN CAP 109.985 1.50 +EEV CAS NBN CAP 110.531 1.50 +EEV CBE NBO CAU 127.260 2.97 +EEV CBE NBO CBK 108.301 1.50 +EEV CAU NBO CBK 124.439 3.00 +EEV CBM OAZ CAQ 111.968 1.50 +EEV CBD SBA C4 95.594 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -337,48 +416,48 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -EEV const_sp2_sp2_1 SBA C4 C5 CAK 0.000 5.0 2 -EEV const_64 SBA C4 N3 C2 180.000 10.0 2 -EEV const_15 C5 C4 SBA CBD 0.000 10.0 2 -EEV const_20 C5 CAK CBD CAT 180.000 10.0 2 -EEV const_48 CBH CAL CBE CAG 180.000 10.0 2 -EEV const_59 CBE CAL CBH CBK 0.000 10.0 2 -EEV sp3_sp3_1 CBL CAM CAO NBN 60.000 10.0 3 -EEV sp3_sp3_75 CAO CAM CBL NAY 60.000 10.0 3 -EEV sp3_sp3_22 CBL CAN CAP NBN -60.000 10.0 3 -EEV sp3_sp3_32 CAP CAN CBL NAY 180.000 10.0 3 -EEV sp3_sp3_11 CAM CAO NBN CAS 60.000 10.0 3 -EEV sp3_sp3_17 CAN CAP NBN CAS 180.000 10.0 3 -EEV sp2_sp3_40 OAC CBB CAQ OAZ 180.000 10.0 6 -EEV sp3_sp3_40 CBB CAQ OAZ CBM 60.000 10.0 3 -EEV sp3_sp3_47 NAX CAR CBM CAU 180.000 10.0 3 -EEV sp2_sp3_1 CBB NAX CAR CBM 0.000 10.0 6 -EEV sp2_sp3_32 CBC CBF CAS NBN -90.000 10.0 6 -EEV sp3_sp3_83 CBF CAS NBN CAO -60.000 10.0 3 -EEV sp2_sp3_8 SBA CBD CAT CBP -90.000 10.0 6 -EEV sp3_sp3_55 CBD CAT CBP FAF 180.000 10.0 3 -EEV const_23 C4 C5 CAK CBD 0.000 10.0 2 -EEV const_sp2_sp2_8 CAK C5 C6 NAY 0.000 5.0 2 -EEV sp3_sp3_64 NBO CAU CBM CAR 180.000 10.0 3 -EEV sp2_sp3_14 CBE NBO CAU CBM -90.000 10.0 6 -EEV sp2_sp2_3 OAC CBB NAX CAR 180.000 5.0 2 -EEV const_46 CAA CBC CBF CAS 0.000 10.0 2 -EEV const_42 CAA CBC CBH CAL 0.000 10.0 2 -EEV const_18 CAT CBD SBA C4 180.000 10.0 2 -EEV const_54 CAG CBE NBO CAU 0.000 10.0 2 -EEV const_35 CAL CBH CBK NBO 0.000 10.0 2 -EEV const_56 CBH CBK NBO CAU 180.000 10.0 2 -EEV sp2_sp3_26 C6 NAY CBL CAM 120.000 10.0 6 -EEV sp3_sp3_44 CAU CBM OAZ CAQ 180.000 10.0 3 -EEV const_10 NAY C6 N1 C2 180.000 10.0 2 -EEV sp2_sp2_5 C5 C6 NAY CBL 180.000 5.0 2 -EEV const_11 N3 C2 N1 C6 0.000 10.0 2 -EEV const_13 N1 C2 N3 C4 0.000 10.0 2 -EEV sp2_sp3_19 CBH CBC CAA H2 150.000 10.0 6 -EEV other_tor_1 NAB CAG CBE CAL 90.000 10.0 1 -EEV const_66 CAJ CAI CBF CAS 180.000 10.0 2 -EEV const_27 CBF CAI CAJ CBK 0.000 10.0 2 -EEV const_32 CAI CAJ CBK NBO 180.000 10.0 2 +EEV const_0 SBA C4 C5 CAK 0.000 0.0 1 +EEV const_1 SBA C4 N3 C2 180.000 0.0 1 +EEV const_2 C5 C4 SBA CBD 0.000 0.0 1 +EEV const_3 C5 CAK CBD CAT 180.000 0.0 1 +EEV const_4 CBH CAL CBE CAG 180.000 0.0 1 +EEV const_5 CBE CAL CBH CBK 0.000 0.0 1 +EEV sp3_sp3_1 CBL CAM CAO NBN 60.000 10.0 3 +EEV sp3_sp3_2 CAO CAM CBL NAY 60.000 10.0 3 +EEV sp3_sp3_3 CBL CAN CAP NBN -60.000 10.0 3 +EEV sp3_sp3_4 CAP CAN CBL NAY 180.000 10.0 3 +EEV sp3_sp3_5 CAM CAO NBN CAS 60.000 10.0 3 +EEV sp3_sp3_6 CAN CAP NBN CAS 180.000 10.0 3 +EEV sp2_sp3_1 OAC CBB CAQ OAZ 180.000 20.0 6 +EEV sp3_sp3_7 CBB CAQ OAZ CBM 60.000 10.0 3 +EEV sp3_sp3_8 NAX CAR CBM CAU 180.000 10.0 3 +EEV sp2_sp3_2 CBB NAX CAR CBM 0.000 20.0 6 +EEV sp2_sp3_3 CBC CBF CAS NBN -90.000 20.0 6 +EEV sp3_sp3_9 CBF CAS NBN CAO -60.000 10.0 3 +EEV sp2_sp3_4 SBA CBD CAT CBP -90.000 20.0 6 +EEV sp3_sp3_10 CBD CAT CBP FAF 180.000 10.0 3 +EEV const_6 C4 C5 CAK CBD 0.000 0.0 1 +EEV const_7 CAK C5 C6 NAY 0.000 0.0 1 +EEV sp3_sp3_11 NBO CAU CBM CAR 180.000 10.0 3 +EEV sp2_sp3_5 CBE NBO CAU CBM -90.000 20.0 6 +EEV sp2_sp2_1 OAC CBB NAX CAR 180.000 5.0 1 +EEV const_8 CAA CBC CBF CAS 0.000 0.0 1 +EEV const_9 CAA CBC CBH CAL 0.000 0.0 1 +EEV const_10 CAT CBD SBA C4 180.000 0.0 1 +EEV const_11 CAG CBE NBO CAU 0.000 0.0 1 +EEV const_12 CAL CBH CBK NBO 0.000 0.0 1 +EEV const_13 CBH CBK NBO CAU 180.000 0.0 1 +EEV sp2_sp3_6 C6 NAY CBL CAM 120.000 20.0 6 +EEV sp3_sp3_12 CAU CBM OAZ CAQ 180.000 10.0 3 +EEV const_14 NAY C6 N1 C2 180.000 0.0 1 +EEV sp2_sp2_2 C5 C6 NAY CBL 180.000 5.0 2 +EEV const_15 N3 C2 N1 C6 0.000 0.0 1 +EEV const_16 N1 C2 N3 C4 0.000 0.0 1 +EEV sp2_sp3_7 CBH CBC CAA H2 150.000 20.0 6 +EEV const_17 CAJ CAI CBF CAS 180.000 0.0 1 +EEV const_18 CBF CAI CAJ CBK 0.000 0.0 1 +EEV const_19 CAI CAJ CBK NBO 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -387,75 +466,130 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -EEV chir_1 CBL NAY CAM CAN both -EEV chir_2 CBM OAZ CAU CAR positive -EEV chir_3 CBP FAF FAD FAE both -EEV chir_4 NBN CAS CAO CAP both +EEV chir_1 CBM OAZ CAU CAR positive +EEV chir_2 CBL NAY CAM CAN both +EEV chir_3 CBP FAF FAD FAE both +EEV chir_4 NBN CAS CAO CAP both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -EEV plan-1 C2 0.020 -EEV plan-1 C4 0.020 -EEV plan-1 C5 0.020 -EEV plan-1 C6 0.020 -EEV plan-1 CAK 0.020 -EEV plan-1 CAT 0.020 -EEV plan-1 CBD 0.020 -EEV plan-1 H1 0.020 -EEV plan-1 H7 0.020 -EEV plan-1 N1 0.020 -EEV plan-1 N3 0.020 -EEV plan-1 NAY 0.020 -EEV plan-1 SBA 0.020 -EEV plan-2 CAA 0.020 -EEV plan-2 CAG 0.020 -EEV plan-2 CAI 0.020 -EEV plan-2 CAJ 0.020 -EEV plan-2 CAL 0.020 -EEV plan-2 CAS 0.020 -EEV plan-2 CAU 0.020 -EEV plan-2 CBC 0.020 -EEV plan-2 CBE 0.020 -EEV plan-2 CBF 0.020 -EEV plan-2 CBH 0.020 -EEV plan-2 CBK 0.020 -EEV plan-2 H5 0.020 -EEV plan-2 H6 0.020 -EEV plan-2 H8 0.020 -EEV plan-2 NBO 0.020 -EEV plan-3 CAQ 0.020 -EEV plan-3 CBB 0.020 -EEV plan-3 NAX 0.020 -EEV plan-3 OAC 0.020 -EEV plan-4 CAR 0.020 -EEV plan-4 CBB 0.020 -EEV plan-4 H29 0.020 -EEV plan-4 NAX 0.020 -EEV plan-5 C6 0.020 -EEV plan-5 CBL 0.020 -EEV plan-5 H30 0.020 -EEV plan-5 NAY 0.020 +EEV plan-1 C4 0.020 +EEV plan-1 C5 0.020 +EEV plan-1 C6 0.020 +EEV plan-1 CAK 0.020 +EEV plan-1 CAT 0.020 +EEV plan-1 CBD 0.020 +EEV plan-1 H7 0.020 +EEV plan-1 N3 0.020 +EEV plan-1 SBA 0.020 +EEV plan-2 C2 0.020 +EEV plan-2 C4 0.020 +EEV plan-2 C5 0.020 +EEV plan-2 C6 0.020 +EEV plan-2 CAK 0.020 +EEV plan-2 H1 0.020 +EEV plan-2 N1 0.020 +EEV plan-2 N3 0.020 +EEV plan-2 NAY 0.020 +EEV plan-2 SBA 0.020 +EEV plan-3 CAG 0.020 +EEV plan-3 CAJ 0.020 +EEV plan-3 CAL 0.020 +EEV plan-3 CAU 0.020 +EEV plan-3 CBC 0.020 +EEV plan-3 CBE 0.020 +EEV plan-3 CBH 0.020 +EEV plan-3 CBK 0.020 +EEV plan-3 H8 0.020 +EEV plan-3 NBO 0.020 +EEV plan-4 CAA 0.020 +EEV plan-4 CAI 0.020 +EEV plan-4 CAJ 0.020 +EEV plan-4 CAL 0.020 +EEV plan-4 CAS 0.020 +EEV plan-4 CBC 0.020 +EEV plan-4 CBF 0.020 +EEV plan-4 CBH 0.020 +EEV plan-4 CBK 0.020 +EEV plan-4 H5 0.020 +EEV plan-4 H6 0.020 +EEV plan-4 NBO 0.020 +EEV plan-5 CAQ 0.020 +EEV plan-5 CBB 0.020 +EEV plan-5 NAX 0.020 +EEV plan-5 OAC 0.020 +EEV plan-6 CAR 0.020 +EEV plan-6 CBB 0.020 +EEV plan-6 H29 0.020 +EEV plan-6 NAX 0.020 +EEV plan-7 C6 0.020 +EEV plan-7 CBL 0.020 +EEV plan-7 H30 0.020 +EEV plan-7 NAY 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +EEV ring-1 C4 YES +EEV ring-1 C5 YES +EEV ring-1 CAK YES +EEV ring-1 CBD YES +EEV ring-1 SBA YES +EEV ring-2 C4 YES +EEV ring-2 C5 YES +EEV ring-2 C6 YES +EEV ring-2 N1 YES +EEV ring-2 N3 YES +EEV ring-2 C2 YES +EEV ring-3 CAL YES +EEV ring-3 CBE YES +EEV ring-3 CBH YES +EEV ring-3 CBK YES +EEV ring-3 NBO YES +EEV ring-4 CAM NO +EEV ring-4 CAN NO +EEV ring-4 CAO NO +EEV ring-4 CAP NO +EEV ring-4 CBL NO +EEV ring-4 NBN NO +EEV ring-5 CAQ NO +EEV ring-5 CAR NO +EEV ring-5 CBB NO +EEV ring-5 CBM NO +EEV ring-5 NAX NO +EEV ring-5 OAZ NO +EEV ring-6 CAI YES +EEV ring-6 CAJ YES +EEV ring-6 CBC YES +EEV ring-6 CBF YES +EEV ring-6 CBH YES +EEV ring-6 CBK YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -EEV SMILES ACDLabs 12.01 c56c(c(NC1CCN(CC1)Cc4ccc3c(cc(C#N)n3CC2CNC(CO2)=O)c4C)ncn5)cc(CC(F)(F)F)s6 -EEV InChI InChI 1.03 InChI=1S/C29H30F3N7O2S/c1-17-18(2-3-25-23(17)8-20(11-33)39(25)14-21-12-34-26(40)15-41-21)13-38-6-4-19(5-7-38)37-27-24-9-22(10-29(30,31)32)42-28(24)36-16-35-27/h2-3,8-9,16,19,21H,4-7,10,12-15H2,1H3,(H,34,40)(H,35,36,37)/t21-/m0/s1 -EEV InChIKey InChI 1.03 JTUOGOXWKQAKOR-NRFANRHFSA-N -EEV SMILES_CANONICAL CACTVS 3.385 Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(C[C@@H]6CNC(=O)CO6)c(cc15)C#N -EEV SMILES CACTVS 3.385 Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(C[CH]6CNC(=O)CO6)c(cc15)C#N -EEV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1c(ccc2c1cc(n2C[C@@H]3CNC(=O)CO3)C#N)CN4CCC(CC4)Nc5c6cc(sc6ncn5)CC(F)(F)F -EEV SMILES "OpenEye OEToolkits" 2.0.6 Cc1c(ccc2c1cc(n2CC3CNC(=O)CO3)C#N)CN4CCC(CC4)Nc5c6cc(sc6ncn5)CC(F)(F)F +EEV SMILES ACDLabs 12.01 "c56c(c(NC1CCN(CC1)Cc4ccc3c(cc(C#N)n3CC2CNC(CO2)=O)c4C)ncn5)cc(CC(F)(F)F)s6" +EEV InChI InChI 1.03 "InChI=1S/C29H30F3N7O2S/c1-17-18(2-3-25-23(17)8-20(11-33)39(25)14-21-12-34-26(40)15-41-21)13-38-6-4-19(5-7-38)37-27-24-9-22(10-29(30,31)32)42-28(24)36-16-35-27/h2-3,8-9,16,19,21H,4-7,10,12-15H2,1H3,(H,34,40)(H,35,36,37)/t21-/m0/s1" +EEV InChIKey InChI 1.03 JTUOGOXWKQAKOR-NRFANRHFSA-N +EEV SMILES_CANONICAL CACTVS 3.385 "Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(C[C@@H]6CNC(=O)CO6)c(cc15)C#N" +EEV SMILES CACTVS 3.385 "Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(C[CH]6CNC(=O)CO6)c(cc15)C#N" +EEV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(ccc2c1cc(n2C[C@@H]3CNC(=O)CO3)C#N)CN4CCC(CC4)Nc5c6cc(sc6ncn5)CC(F)(F)F" +EEV SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(ccc2c1cc(n2CC3CNC(=O)CO3)C#N)CN4CCC(CC4)Nc5c6cc(sc6ncn5)CC(F)(F)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -EEV acedrg 243 "dictionary generator" -EEV acedrg_database 11 "data source" -EEV rdkit 2017.03.2 "Chemoinformatics tool" -EEV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +EEV acedrg 326 "dictionary generator" +EEV acedrg_database 12 "data source" +EEV rdkit 2023.03.3 "Chemoinformatics tool" +EEV servalcat 0.4.120 'optimization tool' diff --git a/e/EFZ.cif b/e/EFZ.cif index 9f748f042..cb4c1cb0a 100644 --- a/e/EFZ.cif +++ b/e/EFZ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,91 +7,128 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -EFZ EFZ (-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE NON-POLYMER 30 21 . -# +EFZ EFZ "(-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE" NON-POLYMER 30 21 . + data_comp_EFZ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -EFZ CL CL CL 0 -3.667 -31.480 22.758 -EFZ F1 F F 0 -0.477 -37.357 24.834 -EFZ F2 F F 0 -2.059 -35.933 24.946 -EFZ F3 F F 0 -1.908 -37.231 23.260 -EFZ O1 O O 0 1.237 -37.388 20.842 -EFZ O2 O O2 0 0.683 -36.236 22.643 -EFZ N N NR6 0 -0.291 -35.818 20.571 -EFZ C1 C CR66 0 -1.093 -34.788 21.098 -EFZ C2 C CR16 0 -1.837 -33.980 20.243 -EFZ C3 C CR16 0 -2.628 -32.963 20.753 -EFZ C4 C CR6 0 -2.672 -32.757 22.118 -EFZ C5 C CR16 0 -1.938 -33.550 22.985 -EFZ C6 C CR66 0 -1.132 -34.579 22.485 -EFZ C7 C CT 0 -0.313 -35.476 23.394 -EFZ C8 C CSP 0 0.411 -34.683 24.410 -EFZ C9 C CSP 0 0.958 -34.064 25.281 -EFZ C10 C CH1 0 1.549 -33.265 26.333 -EFZ C11 C CH2 0 1.287 -31.778 26.357 -EFZ C12 C CH2 0 0.649 -32.643 27.374 -EFZ C13 C CT 0 -1.196 -36.503 24.114 -EFZ C14 C CR6 0 0.564 -36.513 21.331 -EFZ HN H H 0 -0.359 -36.011 19.705 -EFZ H2 H H 0 -1.805 -34.123 19.309 -EFZ H3 H H 0 -3.131 -32.418 20.173 -EFZ H5 H H 0 -1.982 -33.397 23.911 -EFZ H101 H H 0 2.421 -33.561 26.628 -EFZ H111 H H 0 2.026 -31.201 26.641 -EFZ H112 H H 0 0.723 -31.415 25.642 -EFZ H121 H H 0 0.992 -32.603 28.291 -EFZ H122 H H 0 -0.311 -32.818 27.293 +EFZ CL CL CL CL 0 -1.764 -3.842 -0.950 +EFZ F1 F1 F F 0 -1.311 1.873 -2.552 +EFZ F2 F2 F F 0 0.399 0.581 -2.780 +EFZ F3 F3 F F 0 0.674 2.636 -2.210 +EFZ O1 O1 O O 0 -1.910 3.854 1.070 +EFZ O2 O2 O O 0 -0.527 2.427 0.116 +EFZ N N N NH1 0 -2.643 1.742 0.742 +EFZ C1 C1 C CR66 0 -2.434 0.411 0.338 +EFZ C2 C2 C CR16 0 -3.412 -0.550 0.572 +EFZ C3 C3 C CR16 0 -3.206 -1.857 0.181 +EFZ C4 C4 C CR6 0 -2.027 -2.194 -0.450 +EFZ C5 C5 C CR16 0 -1.052 -1.248 -0.689 +EFZ C6 C6 C CR66 0 -1.249 0.077 -0.296 +EFZ C7 C7 C CT 0 -0.225 1.174 -0.532 +EFZ C8 C8 C CSP 0 1.117 0.774 -0.062 +EFZ C9 C9 C CSP 0 2.207 0.433 0.295 +EFZ C10 C10 C CH1 0 3.518 0.012 0.706 +EFZ C11 C11 C CH2 0 4.278 -1.016 -0.069 +EFZ C12 C12 C CH2 0 3.708 -1.369 1.251 +EFZ C13 C13 C CT 0 -0.114 1.568 -2.035 +EFZ C14 C14 C CR6 0 -1.732 2.727 0.662 +EFZ HN HN H H 0 -3.432 1.952 1.071 +EFZ H2 H2 H H 0 -4.215 -0.312 1.008 +EFZ H3 H3 H H 0 -3.864 -2.510 0.341 +EFZ H5 H5 H H 0 -0.254 -1.491 -1.124 +EFZ H101 H101 H H 0 4.070 0.720 1.133 +EFZ H111 H111 H H 0 5.252 -0.912 -0.134 +EFZ H112 H112 H H 0 3.851 -1.394 -0.868 +EFZ H121 H121 H H 0 2.955 -1.998 1.211 +EFZ H122 H122 H H 0 4.324 -1.487 2.006 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +EFZ CL Cl(C[6a]C[6a]2) +EFZ F1 F(CC[6]FF) +EFZ F2 F(CC[6]FF) +EFZ F3 F(CC[6]FF) +EFZ O1 O(C[6]N[6]O[6]) +EFZ O2 O[6](C[6]C[6,6a]CC)(C[6]N[6]O){1|H<1>,2|C<3>} +EFZ N N[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]O)(H){1|C<4>,1|H<1>,2|C<3>} +EFZ C1 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(N[6]C[6]H){1|C<2>,1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>} +EFZ C2 C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(H){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>} +EFZ C3 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]Cl)(H){1|C<3>,1|H<1>,1|N<3>} +EFZ C4 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(Cl){1|C<3>,1|C<4>,1|H<1>} +EFZ C5 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]Cl)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<2>} +EFZ C6 C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(C[6]O[6]CC){1|Cl<1>,2|C<3>,2|H<1>} +EFZ C7 C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CF3)(CC){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +EFZ C8 C(C[6]C[6,6a]O[6]C)(CC[3]) +EFZ C9 C(C[3]C[3]2H)(CC[6]) +EFZ C10 C[3](C[3]C[3]HH)2(CC)(H) +EFZ C11 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +EFZ C12 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +EFZ C13 C(C[6]C[6,6a]O[6]C)(F)3 +EFZ C14 C[6](N[6]C[6,6a]H)(O[6]C[6])(O){1|C<2>,1|C<4>,2|C<3>} +EFZ HN H(N[6]C[6,6a]C[6]) +EFZ H2 H(C[6a]C[6,6a]C[6a]) +EFZ H3 H(C[6a]C[6a]2) +EFZ H5 H(C[6a]C[6,6a]C[6a]) +EFZ H101 H(C[3]C[3]2C) +EFZ H111 H(C[3]C[3]2H) +EFZ H112 H(C[3]C[3]2H) +EFZ H121 H(C[3]C[3]2H) +EFZ H122 H(C[3]C[3]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -EFZ CL C4 SINGLE n 1.741 0.0133 1.741 0.0133 -EFZ F1 C13 SINGLE n 1.328 0.0139 1.328 0.0139 -EFZ F2 C13 SINGLE n 1.328 0.0139 1.328 0.0139 -EFZ F3 C13 SINGLE n 1.328 0.0139 1.328 0.0139 -EFZ O1 C14 DOUBLE n 1.207 0.0102 1.207 0.0102 -EFZ O2 C7 SINGLE n 1.450 0.0160 1.450 0.0160 -EFZ O2 C14 SINGLE n 1.343 0.0100 1.343 0.0100 -EFZ N C1 SINGLE n 1.403 0.0120 1.403 0.0120 -EFZ N C14 SINGLE n 1.332 0.0149 1.332 0.0149 -EFZ C1 C2 DOUBLE y 1.388 0.0100 1.388 0.0100 -EFZ C1 C6 SINGLE y 1.396 0.0100 1.396 0.0100 -EFZ C2 C3 SINGLE y 1.382 0.0100 1.382 0.0100 -EFZ C3 C4 DOUBLE y 1.379 0.0100 1.379 0.0100 -EFZ C4 C5 SINGLE y 1.380 0.0134 1.380 0.0134 -EFZ C5 C6 DOUBLE y 1.393 0.0100 1.393 0.0100 -EFZ C6 C7 SINGLE n 1.509 0.0109 1.509 0.0109 -EFZ C7 C8 SINGLE n 1.477 0.0100 1.477 0.0100 -EFZ C7 C13 SINGLE n 1.530 0.0134 1.530 0.0134 -EFZ C8 C9 TRIPLE n 1.200 0.0200 1.200 0.0200 -EFZ C9 C10 SINGLE n 1.448 0.0100 1.448 0.0100 -EFZ C10 C11 SINGLE n 1.508 0.0200 1.508 0.0200 -EFZ C10 C12 SINGLE n 1.508 0.0200 1.508 0.0200 -EFZ C11 C12 SINGLE n 1.482 0.0190 1.482 0.0190 -EFZ N HN SINGLE n 1.016 0.0100 0.889 0.0200 -EFZ C2 H2 SINGLE n 1.082 0.0130 0.945 0.0102 -EFZ C3 H3 SINGLE n 1.082 0.0130 0.942 0.0105 -EFZ C5 H5 SINGLE n 1.082 0.0130 0.940 0.0108 -EFZ C10 H101 SINGLE n 1.089 0.0100 0.967 0.0161 -EFZ C11 H111 SINGLE n 1.089 0.0100 0.980 0.0128 -EFZ C11 H112 SINGLE n 1.089 0.0100 0.980 0.0128 -EFZ C12 H121 SINGLE n 1.089 0.0100 0.980 0.0128 -EFZ C12 H122 SINGLE n 1.089 0.0100 0.980 0.0128 +EFZ CL C4 SINGLE n 1.742 0.0106 1.742 0.0106 +EFZ F1 C13 SINGLE n 1.339 0.0100 1.339 0.0100 +EFZ F2 C13 SINGLE n 1.339 0.0100 1.339 0.0100 +EFZ F3 C13 SINGLE n 1.339 0.0100 1.339 0.0100 +EFZ O1 C14 DOUBLE n 1.212 0.0136 1.212 0.0136 +EFZ O2 C7 SINGLE n 1.439 0.0114 1.439 0.0114 +EFZ O2 C14 SINGLE n 1.352 0.0200 1.352 0.0200 +EFZ N C1 SINGLE n 1.403 0.0100 1.403 0.0100 +EFZ N C14 SINGLE n 1.342 0.0100 1.342 0.0100 +EFZ C1 C2 DOUBLE y 1.388 0.0100 1.388 0.0100 +EFZ C1 C6 SINGLE y 1.382 0.0100 1.382 0.0100 +EFZ C2 C3 SINGLE y 1.380 0.0100 1.380 0.0100 +EFZ C3 C4 DOUBLE y 1.381 0.0100 1.381 0.0100 +EFZ C4 C5 SINGLE y 1.381 0.0115 1.381 0.0115 +EFZ C5 C6 DOUBLE y 1.392 0.0100 1.392 0.0100 +EFZ C6 C7 SINGLE n 1.510 0.0115 1.510 0.0115 +EFZ C7 C8 SINGLE n 1.475 0.0105 1.475 0.0105 +EFZ C7 C13 SINGLE n 1.542 0.0200 1.542 0.0200 +EFZ C8 C9 TRIPLE n 1.197 0.0130 1.197 0.0130 +EFZ C9 C10 SINGLE n 1.437 0.0100 1.437 0.0100 +EFZ C10 C11 SINGLE n 1.496 0.0200 1.496 0.0200 +EFZ C10 C12 SINGLE n 1.496 0.0200 1.496 0.0200 +EFZ C11 C12 SINGLE n 1.480 0.0200 1.480 0.0200 +EFZ N HN SINGLE n 1.013 0.0120 0.878 0.0152 +EFZ C2 H2 SINGLE n 1.085 0.0150 0.945 0.0100 +EFZ C3 H3 SINGLE n 1.085 0.0150 0.941 0.0128 +EFZ C5 H5 SINGLE n 1.085 0.0150 0.941 0.0105 +EFZ C10 H101 SINGLE n 1.092 0.0100 0.994 0.0200 +EFZ C11 H111 SINGLE n 1.092 0.0100 0.982 0.0189 +EFZ C11 H112 SINGLE n 1.092 0.0100 0.982 0.0189 +EFZ C12 H121 SINGLE n 1.092 0.0100 0.982 0.0189 +EFZ C12 H122 SINGLE n 1.092 0.0100 0.982 0.0189 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -100,63 +136,64 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -EFZ C7 O2 C14 119.296 2.75 -EFZ C1 N C14 121.855 2.56 -EFZ C1 N HN 118.980 2.27 -EFZ C14 N HN 119.165 2.58 -EFZ N C1 C2 120.412 1.50 -EFZ N C1 C6 119.616 1.50 -EFZ C2 C1 C6 119.972 1.50 -EFZ C1 C2 C3 119.962 1.50 -EFZ C1 C2 H2 120.234 1.50 -EFZ C3 C2 H2 119.803 1.50 -EFZ C2 C3 C4 119.554 1.50 -EFZ C2 C3 H3 120.141 1.50 -EFZ C4 C3 H3 120.305 1.50 -EFZ CL C4 C3 119.218 1.50 -EFZ CL C4 C5 119.333 1.50 -EFZ C3 C4 C5 121.449 1.50 -EFZ C4 C5 C6 120.172 1.50 -EFZ C4 C5 H5 120.252 1.50 -EFZ C6 C5 H5 119.576 1.50 -EFZ C1 C6 C5 118.891 1.50 -EFZ C1 C6 C7 120.180 1.98 -EFZ C5 C6 C7 120.928 2.12 -EFZ O2 C7 C6 110.720 1.50 -EFZ O2 C7 C8 109.471 3.00 -EFZ O2 C7 C13 107.022 2.44 -EFZ C6 C7 C8 109.344 1.81 -EFZ C6 C7 C13 110.307 2.08 -EFZ C8 C7 C13 108.037 1.63 -EFZ C7 C8 C9 176.950 1.93 -EFZ C8 C9 C10 176.631 2.32 -EFZ C9 C10 C11 118.441 1.96 -EFZ C9 C10 C12 118.441 1.96 -EFZ C9 C10 H101 114.348 1.50 -EFZ C11 C10 C12 58.463 1.50 -EFZ C11 C10 H101 116.559 1.82 -EFZ C12 C10 H101 116.559 1.82 -EFZ C10 C11 C12 60.852 1.50 -EFZ C10 C11 H111 116.418 2.25 -EFZ C10 C11 H112 116.418 2.25 -EFZ C12 C11 H111 117.759 1.50 -EFZ C12 C11 H112 117.759 1.50 -EFZ H111 C11 H112 114.868 1.50 -EFZ C10 C12 C11 60.852 1.50 -EFZ C10 C12 H121 116.418 2.25 -EFZ C10 C12 H122 116.418 2.25 -EFZ C11 C12 H121 117.759 1.50 -EFZ C11 C12 H122 117.759 1.50 -EFZ H121 C12 H122 114.868 1.50 -EFZ F1 C13 F2 106.784 1.50 -EFZ F1 C13 F3 106.784 1.50 -EFZ F1 C13 C7 111.854 1.50 -EFZ F2 C13 F3 106.784 1.50 -EFZ F2 C13 C7 111.854 1.50 -EFZ F3 C13 C7 111.854 1.50 -EFZ O1 C14 O2 120.020 1.50 -EFZ O1 C14 N 120.208 1.51 -EFZ O2 C14 N 119.772 2.26 +EFZ C7 O2 C14 119.134 3.00 +EFZ C1 N C14 124.185 1.50 +EFZ C1 N HN 118.034 1.50 +EFZ C14 N HN 117.781 1.50 +EFZ N C1 C2 120.598 1.50 +EFZ N C1 C6 118.895 1.50 +EFZ C2 C1 C6 120.507 1.50 +EFZ C1 C2 C3 119.647 1.50 +EFZ C1 C2 H2 120.326 1.50 +EFZ C3 C2 H2 120.027 1.50 +EFZ C2 C3 C4 119.365 1.50 +EFZ C2 C3 H3 120.307 1.50 +EFZ C4 C3 H3 120.328 1.50 +EFZ CL C4 C3 119.285 1.50 +EFZ CL C4 C5 119.377 1.50 +EFZ C3 C4 C5 121.339 1.50 +EFZ C4 C5 C6 120.071 1.50 +EFZ C4 C5 H5 120.291 1.50 +EFZ C6 C5 H5 119.638 1.50 +EFZ C1 C6 C5 119.072 1.50 +EFZ C1 C6 C7 119.043 3.00 +EFZ C5 C6 C7 121.885 3.00 +EFZ O2 C7 C6 111.207 2.84 +EFZ O2 C7 C8 108.212 3.00 +EFZ O2 C7 C13 106.937 3.00 +EFZ C6 C7 C8 108.946 3.00 +EFZ C6 C7 C13 110.217 3.00 +EFZ C8 C7 C13 108.493 2.85 +EFZ C7 C8 C9 180.000 3.00 +EFZ C8 C9 C10 180.000 3.00 +EFZ C9 C10 C11 120.319 1.50 +EFZ C9 C10 C12 120.319 1.50 +EFZ C9 C10 H101 115.697 1.50 +EFZ C11 C10 C12 58.993 3.00 +EFZ C11 C10 H101 115.973 1.50 +EFZ C12 C10 H101 115.973 1.50 +EFZ C10 C11 C12 60.506 1.50 +EFZ C10 C11 H111 117.799 1.59 +EFZ C10 C11 H112 117.799 1.59 +EFZ C12 C11 H111 117.797 2.46 +EFZ C12 C11 H112 117.797 2.46 +EFZ H111 C11 H112 114.685 3.00 +EFZ C10 C12 C11 60.506 1.50 +EFZ C10 C12 H121 117.799 1.59 +EFZ C10 C12 H122 117.799 1.59 +EFZ C11 C12 H121 117.797 2.46 +EFZ C11 C12 H122 117.797 2.46 +EFZ H121 C12 H122 114.685 3.00 +EFZ F1 C13 F2 107.205 1.50 +EFZ F1 C13 F3 107.205 1.50 +EFZ F1 C13 C7 111.654 1.50 +EFZ F2 C13 F3 107.205 1.50 +EFZ F2 C13 C7 111.654 1.50 +EFZ F3 C13 C7 111.654 1.50 +EFZ O1 C14 O2 118.468 1.50 +EFZ O1 C14 N 124.365 1.50 +EFZ O2 C14 N 117.167 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -167,21 +204,21 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -EFZ const_19 CL C4 C5 C6 180.000 10.0 2 -EFZ const_23 H5 C5 C6 C1 180.000 10.0 2 -EFZ sp2_sp3_4 C5 C6 C7 O2 180.000 10.0 6 -EFZ sp3_sp3_26 F2 C13 C7 C6 180.000 10.0 3 -EFZ sp3_sp3_33 C11 C10 C12 H122 60.000 10.0 3 -EFZ sp3_sp3_1 C9 C10 C11 C12 60.000 10.0 3 -EFZ sp3_sp3_37 H101 C10 C12 C11 -60.000 10.0 3 -EFZ sp2_sp3_1 C1 C6 C7 O2 0.000 10.0 6 -EFZ sp3_sp3_23 F1 C13 C7 C6 -60.000 10.0 3 -EFZ const_sp2_sp2_5 C6 C1 C2 C3 0.000 5.0 2 -EFZ sp2_sp2_5 O2 C14 N C1 0.000 5.0 2 -EFZ const_sp2_sp2_4 C2 C1 C6 C5 0.000 5.0 2 -EFZ const_sp2_sp2_9 C1 C2 C3 C4 0.000 5.0 2 -EFZ const_11 H2 C2 C3 C4 180.000 10.0 2 -EFZ const_16 H3 C3 C4 CL 0.000 10.0 2 +EFZ const_0 CL C4 C5 C6 180.000 0.0 1 +EFZ const_1 C4 C5 C6 C1 0.000 0.0 1 +EFZ sp2_sp3_1 C1 C6 C7 C8 120.000 20.0 6 +EFZ sp3_sp3_1 F1 C13 C7 C8 60.000 10.0 3 +EFZ sp3_sp3_2 C9 C10 C11 C12 60.000 10.0 3 +EFZ sp3_sp3_3 C9 C10 C12 H121 180.000 10.0 3 +EFZ sp2_sp3_2 C8 C7 O2 C14 180.000 20.0 3 +EFZ sp2_sp2_1 O1 C14 O2 C7 180.000 5.0 1 +EFZ sp2_sp2_2 O1 C14 N C1 180.000 5.0 1 +EFZ sp2_sp2_3 C2 C1 N C14 180.000 5.0 1 +EFZ const_2 N C1 C6 C5 180.000 0.0 1 +EFZ const_3 N C1 C2 C3 180.000 0.0 1 +EFZ const_4 C1 C2 C3 C4 0.000 0.0 1 +EFZ const_5 C2 C3 C4 CL 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -190,53 +227,77 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -EFZ chir_1 C7 O2 C13 C6 positive -EFZ chir_2 C10 C9 C11 C12 both -EFZ chir_3 C13 F1 F2 F3 both +EFZ chir_1 C7 O2 C13 C6 positive +EFZ chir_2 C10 C9 C11 C12 both +EFZ chir_3 C13 F1 F2 F3 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -EFZ plan-1 C1 0.020 -EFZ plan-1 C2 0.020 -EFZ plan-1 C3 0.020 -EFZ plan-1 C4 0.020 -EFZ plan-1 C5 0.020 -EFZ plan-1 C6 0.020 -EFZ plan-1 C7 0.020 -EFZ plan-1 CL 0.020 -EFZ plan-1 H2 0.020 -EFZ plan-1 H3 0.020 -EFZ plan-1 H5 0.020 -EFZ plan-1 N 0.020 -EFZ plan-2 C1 0.020 -EFZ plan-2 C14 0.020 -EFZ plan-2 HN 0.020 -EFZ plan-2 N 0.020 -EFZ plan-3 C14 0.020 -EFZ plan-3 N 0.020 -EFZ plan-3 O1 0.020 -EFZ plan-3 O2 0.020 +EFZ plan-1 C1 0.020 +EFZ plan-1 C2 0.020 +EFZ plan-1 C3 0.020 +EFZ plan-1 C4 0.020 +EFZ plan-1 C5 0.020 +EFZ plan-1 C6 0.020 +EFZ plan-1 C7 0.020 +EFZ plan-1 CL 0.020 +EFZ plan-1 H2 0.020 +EFZ plan-1 H3 0.020 +EFZ plan-1 H5 0.020 +EFZ plan-1 N 0.020 +EFZ plan-2 C1 0.020 +EFZ plan-2 C14 0.020 +EFZ plan-2 HN 0.020 +EFZ plan-2 N 0.020 +EFZ plan-3 C14 0.020 +EFZ plan-3 N 0.020 +EFZ plan-3 O1 0.020 +EFZ plan-3 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +EFZ ring-1 C1 YES +EFZ ring-1 C2 YES +EFZ ring-1 C3 YES +EFZ ring-1 C4 YES +EFZ ring-1 C5 YES +EFZ ring-1 C6 YES +EFZ ring-2 O2 NO +EFZ ring-2 N NO +EFZ ring-2 C1 NO +EFZ ring-2 C6 NO +EFZ ring-2 C7 NO +EFZ ring-2 C14 NO +EFZ ring-3 C10 NO +EFZ ring-3 C11 NO +EFZ ring-3 C12 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -EFZ SMILES ACDLabs 12.01 FC(F)(F)C3(C#CC1CC1)OC(=O)Nc2c3cc(Cl)cc2 -EFZ InChI InChI 1.03 InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1 -EFZ InChIKey InChI 1.03 XPOQHMRABVBWPR-ZDUSSCGKSA-N -EFZ SMILES_CANONICAL CACTVS 3.370 FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC3CC3 -EFZ SMILES CACTVS 3.370 FC(F)(F)[C]1(OC(=O)Nc2ccc(Cl)cc12)C#CC3CC3 -EFZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc2c(cc1Cl)[C@@](OC(=O)N2)(C#CC3CC3)C(F)(F)F -EFZ SMILES "OpenEye OEToolkits" 1.7.6 c1cc2c(cc1Cl)C(OC(=O)N2)(C#CC3CC3)C(F)(F)F +EFZ SMILES ACDLabs 12.01 "FC(F)(F)C3(C#CC1CC1)OC(=O)Nc2c3cc(Cl)cc2" +EFZ InChI InChI 1.03 "InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1" +EFZ InChIKey InChI 1.03 XPOQHMRABVBWPR-ZDUSSCGKSA-N +EFZ SMILES_CANONICAL CACTVS 3.370 "FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC3CC3" +EFZ SMILES CACTVS 3.370 "FC(F)(F)[C]1(OC(=O)Nc2ccc(Cl)cc12)C#CC3CC3" +EFZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1Cl)[C@@](OC(=O)N2)(C#CC3CC3)C(F)(F)F" +EFZ SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1Cl)C(OC(=O)N2)(C#CC3CC3)C(F)(F)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -EFZ acedrg 243 "dictionary generator" -EFZ acedrg_database 11 "data source" -EFZ rdkit 2017.03.2 "Chemoinformatics tool" -EFZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +EFZ acedrg 326 "dictionary generator" +EFZ acedrg_database 12 "data source" +EFZ rdkit 2023.03.3 "Chemoinformatics tool" +EFZ servalcat 0.4.120 'optimization tool' diff --git a/e/EI8.cif b/e/EI8.cif index 2262eeaaa..d2e9f4534 100644 --- a/e/EI8.cif +++ b/e/EI8.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,132 +7,189 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -EI8 EI8 "3-{[(4-cyanophenyl)methyl](1-oxo-1,2-dihydroisoquinolin-7-yl)sulfamoyl}benzene-1-sulfonyl fluoride" NON-POLYMER 50 34 . -# +EI8 EI8 "3-{[(4-cyanophenyl)methyl](1-oxo-1,2-dihydroisoquinolin-7-yl)sulfamoyl}benzene-1-sulfonyl fluoride" NON-POLYMER 50 34 . + data_comp_EI8 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -EI8 C1 C CSP 0 -2.047 2.935 -18.838 -EI8 C10 C CR66 0 0.332 4.320 -25.744 -EI8 C11 C CR16 0 1.399 5.229 -25.958 -EI8 C12 C CR16 0 2.682 4.886 -25.650 -EI8 C13 C CR6 0 2.000 2.688 -24.879 -EI8 C14 C CR66 0 0.616 3.033 -25.201 -EI8 C15 C CR16 0 -0.449 2.119 -24.981 -EI8 C16 C CR6 0 -4.322 -0.363 -26.420 -EI8 C17 C CR16 0 -5.097 -1.309 -25.760 -EI8 C18 C CR6 0 -6.359 -1.620 -26.245 -EI8 C19 C CR16 0 -6.837 -0.991 -27.386 -EI8 C2 C CR6 0 -2.508 2.676 -20.179 -EI8 C20 C CR16 0 -6.055 -0.056 -28.039 -EI8 C21 C CR16 0 -4.795 0.263 -27.566 -EI8 C22 C CR16 0 -3.163 3.481 -22.333 -EI8 C23 C CR16 0 -2.723 3.732 -21.056 -EI8 C3 C CR16 0 -2.739 1.372 -20.595 -EI8 C4 C CR16 0 -3.182 1.134 -21.887 -EI8 C5 C CR6 0 -3.403 2.184 -22.769 -EI8 C6 C CH2 0 -3.878 1.918 -24.169 -EI8 C7 C CR6 0 -1.752 2.457 -25.302 -EI8 C8 C CR16 0 -2.026 3.748 -25.838 -EI8 C9 C CR16 0 -1.013 4.645 -26.053 -EI8 N1 N NSP 0 -1.638 3.156 -17.787 -EI8 N2 N N 0 -2.786 1.555 -25.077 -EI8 N3 N NR6 0 2.953 3.656 -25.130 -EI8 O1 O O 0 2.342 1.601 -24.406 -EI8 O2 O O 0 -1.864 0.156 -26.969 -EI8 O3 O O 0 -2.365 -0.899 -24.797 -EI8 O4 O O 0 -6.480 -3.839 -24.903 -EI8 O5 O O 0 -8.105 -2.125 -24.391 -EI8 S1 S S3 0 -2.710 0.034 -25.824 -EI8 S2 S S3 0 -7.353 -2.811 -25.413 -EI8 F1 F F 0 -8.404 -3.545 -26.292 -EI8 H1 H H 0 1.220 6.081 -26.316 -EI8 H3 H H 0 3.391 5.494 -25.793 -EI8 H4 H H 0 -0.260 1.270 -24.625 -EI8 H5 H H 0 -4.776 -1.741 -24.981 -EI8 H6 H H 0 -7.692 -1.200 -27.715 -EI8 H7 H H 0 -6.385 0.370 -28.815 -EI8 H8 H H 0 -4.266 0.899 -28.013 -EI8 H9 H H 0 -3.306 4.203 -22.923 -EI8 H10 H H 0 -2.569 4.618 -20.780 -EI8 H11 H H 0 -2.596 0.651 -20.008 -EI8 H12 H H 0 -3.339 0.248 -22.169 -EI8 H13 H H 0 -4.323 2.715 -24.511 -EI8 H14 H H 0 -4.531 1.195 -24.145 -EI8 H15 H H 0 -2.907 3.988 -26.051 -EI8 H16 H H 0 -1.214 5.493 -26.413 -EI8 H2 H H 0 3.795 3.452 -24.937 +EI8 C1 C1 C CSP 0 -2.088 2.732 -18.829 +EI8 C10 C2 C CR66 0 0.354 4.428 -25.581 +EI8 C11 C3 C CR16 0 1.405 5.361 -25.723 +EI8 C12 C4 C CR16 0 2.702 4.962 -25.589 +EI8 C13 C5 C CR6 0 2.048 2.684 -25.159 +EI8 C14 C6 C CR66 0 0.653 3.089 -25.300 +EI8 C15 C7 C CR16 0 -0.392 2.156 -25.153 +EI8 C16 C8 C CR6 0 -4.333 -0.372 -26.404 +EI8 C17 C9 C CR16 0 -5.100 -1.332 -25.759 +EI8 C18 C10 C CR6 0 -6.350 -1.665 -26.269 +EI8 C19 C11 C CR16 0 -6.825 -1.038 -27.407 +EI8 C2 C12 C CR6 0 -2.545 2.530 -20.179 +EI8 C20 C13 C CR16 0 -6.054 -0.078 -28.041 +EI8 C21 C14 C CR16 0 -4.808 0.263 -27.543 +EI8 C22 C15 C CR16 0 -3.289 3.425 -22.263 +EI8 C23 C16 C CR16 0 -2.852 3.621 -20.977 +EI8 C3 C17 C CR16 0 -2.678 1.246 -20.680 +EI8 C4 C18 C CR16 0 -3.116 1.060 -21.977 +EI8 C5 C19 C CR6 0 -3.428 2.145 -22.788 +EI8 C6 C20 C CH2 0 -3.905 1.929 -24.197 +EI8 C7 C21 C CR6 0 -1.737 2.526 -25.334 +EI8 C8 C22 C CR16 0 -2.010 3.911 -25.563 +EI8 C9 C23 C CR16 0 -0.999 4.810 -25.716 +EI8 N1 N1 N NSP 0 -1.725 2.893 -17.757 +EI8 N2 N2 N NH0 0 -2.804 1.588 -25.139 +EI8 N3 N3 N NH1 0 2.985 3.658 -25.314 +EI8 O1 O1 O O 0 2.402 1.521 -24.908 +EI8 O2 O2 O O 0 -1.870 0.131 -26.904 +EI8 O3 O3 O O 0 -2.418 -0.794 -24.690 +EI8 O4 O4 O O 0 -6.493 -4.009 -25.222 +EI8 O5 O5 O O 0 -7.847 -2.291 -24.277 +EI8 S1 S1 S S3 0 -2.742 0.075 -25.775 +EI8 S2 S2 S S3 0 -7.333 -2.884 -25.467 +EI8 F1 F1 F F 0 -8.527 -3.353 -26.325 +EI8 H1 H1 H H 0 1.210 6.274 -25.917 +EI8 H3 H3 H H 0 3.409 5.585 -25.685 +EI8 H4 H4 H H 0 -0.177 1.250 -24.968 +EI8 H5 H5 H H 0 -4.788 -1.750 -25.003 +EI8 H6 H6 H H 0 -7.667 -1.263 -27.749 +EI8 H7 H7 H H 0 -6.383 0.350 -28.822 +EI8 H8 H8 H H 0 -4.287 0.912 -27.974 +EI8 H9 H9 H H 0 -3.496 4.172 -22.802 +EI8 H10 H10 H H 0 -2.764 4.497 -20.640 +EI8 H11 H11 H H 0 -2.470 0.500 -20.142 +EI8 H12 H12 H H 0 -3.207 0.185 -22.316 +EI8 H13 H13 H H 0 -4.564 1.210 -24.193 +EI8 H14 H14 H H 0 -4.360 2.733 -24.514 +EI8 H15 H15 H H 0 -2.899 4.202 -25.683 +EI8 H16 H16 H H 0 -1.207 5.709 -25.906 +EI8 H2 H2 H H 0 3.830 3.414 -25.229 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +EI8 C1 C(C[6a]C[6a]2)(N) +EI8 C10 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{1|C<3>,1|N<3>,1|O<1>,3|H<1>} +EI8 C11 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]H)(H){2|H<1>,3|C<3>} +EI8 C12 C[6a](C[6a]C[6a,6a]H)(N[6a]C[6a]H)(H){1|O<1>,2|C<3>} +EI8 C13 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){2|H<1>,3|C<3>} +EI8 C14 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|N<3>,2|C<3>,3|H<1>} +EI8 C15 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +EI8 C16 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>,1|S<4>} +EI8 C17 C[6a](C[6a]C[6a]S)2(H){1|C<3>,2|H<1>} +EI8 C18 C[6a](C[6a]C[6a]H)2(SFOO){1|C<3>,1|H<1>,1|S<4>} +EI8 C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +EI8 C2 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +EI8 C20 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|S<4>} +EI8 C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +EI8 C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +EI8 C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +EI8 C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +EI8 C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +EI8 C5 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +EI8 C6 C(C[6a]C[6a]2)(NC[6a]S)(H)2 +EI8 C7 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(NCS){1|H<1>,2|C<3>} +EI8 C8 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +EI8 C9 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +EI8 N1 N(CC[6a]) +EI8 N2 N(C[6a]C[6a]2)(CC[6a]HH)(SC[6a]OO) +EI8 N3 N[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +EI8 O1 O(C[6a]C[6a,6a]N[6a]) +EI8 O2 O(SC[6a]NO) +EI8 O3 O(SC[6a]NO) +EI8 O4 O(SC[6a]FO) +EI8 O5 O(SC[6a]FO) +EI8 S1 S(C[6a]C[6a]2)(NC[6a]C)(O)2 +EI8 S2 S(C[6a]C[6a]2)(F)(O)2 +EI8 F1 F(SC[6a]OO) +EI8 H1 H(C[6a]C[6a,6a]C[6a]) +EI8 H3 H(C[6a]C[6a]N[6a]) +EI8 H4 H(C[6a]C[6a,6a]C[6a]) +EI8 H5 H(C[6a]C[6a]2) +EI8 H6 H(C[6a]C[6a]2) +EI8 H7 H(C[6a]C[6a]2) +EI8 H8 H(C[6a]C[6a]2) +EI8 H9 H(C[6a]C[6a]2) +EI8 H10 H(C[6a]C[6a]2) +EI8 H11 H(C[6a]C[6a]2) +EI8 H12 H(C[6a]C[6a]2) +EI8 H13 H(CC[6a]HN) +EI8 H14 H(CC[6a]HN) +EI8 H15 H(C[6a]C[6a]2) +EI8 H16 H(C[6a]C[6a,6a]C[6a]) +EI8 H2 H(N[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -EI8 C20 C21 DOUBLE y 1.378 0.0100 1.378 0.0100 -EI8 C19 C20 SINGLE y 1.378 0.0100 1.378 0.0100 -EI8 C16 C21 SINGLE y 1.385 0.0100 1.385 0.0100 -EI8 C18 C19 DOUBLE y 1.385 0.0100 1.385 0.0100 -EI8 C11 C12 DOUBLE y 1.351 0.0183 1.351 0.0183 -EI8 C12 N3 SINGLE y 1.358 0.0100 1.358 0.0100 -EI8 C10 C11 SINGLE y 1.415 0.0115 1.415 0.0115 -EI8 O2 S1 DOUBLE n 1.429 0.0100 1.429 0.0100 -EI8 C13 N3 SINGLE y 1.376 0.0104 1.376 0.0104 -EI8 C10 C9 DOUBLE y 1.415 0.0105 1.415 0.0105 -EI8 C10 C14 SINGLE y 1.421 0.0105 1.421 0.0105 -EI8 C16 S1 SINGLE n 1.760 0.0124 1.760 0.0124 -EI8 C16 C17 DOUBLE y 1.385 0.0100 1.385 0.0100 -EI8 C8 C9 SINGLE y 1.363 0.0142 1.363 0.0142 -EI8 C17 C18 SINGLE y 1.385 0.0100 1.385 0.0100 -EI8 C18 S2 SINGLE n 1.760 0.0100 1.760 0.0100 -EI8 C13 C14 SINGLE y 1.459 0.0100 1.459 0.0100 -EI8 C13 O1 DOUBLE n 1.232 0.0104 1.232 0.0104 -EI8 O5 S2 DOUBLE n 1.441 0.0192 1.441 0.0192 -EI8 C14 C15 DOUBLE y 1.408 0.0160 1.408 0.0160 -EI8 C7 C8 DOUBLE y 1.421 0.0100 1.421 0.0100 -EI8 O3 S1 DOUBLE n 1.429 0.0100 1.429 0.0100 -EI8 N2 S1 SINGLE n 1.673 0.0200 1.673 0.0200 -EI8 C15 C7 SINGLE y 1.378 0.0104 1.378 0.0104 -EI8 O4 S2 DOUBLE n 1.441 0.0192 1.441 0.0192 -EI8 C7 N2 SINGLE n 1.373 0.0198 1.373 0.0198 -EI8 C6 N2 SINGLE n 1.461 0.0115 1.461 0.0115 -EI8 C5 C6 SINGLE n 1.501 0.0102 1.501 0.0102 -EI8 C4 C5 DOUBLE y 1.386 0.0100 1.386 0.0100 -EI8 C3 C4 SINGLE y 1.383 0.0100 1.383 0.0100 -EI8 C22 C5 SINGLE y 1.386 0.0100 1.386 0.0100 -EI8 C2 C3 DOUBLE y 1.386 0.0100 1.386 0.0100 -EI8 C22 C23 DOUBLE y 1.369 0.0100 1.369 0.0100 -EI8 C2 C23 SINGLE y 1.386 0.0100 1.386 0.0100 -EI8 C1 C2 SINGLE n 1.441 0.0112 1.441 0.0112 -EI8 C1 N1 TRIPLE n 1.149 0.0200 1.149 0.0200 -EI8 S2 F1 SINGLE n 1.552 0.0200 1.552 0.0200 -EI8 C11 H1 SINGLE n 1.082 0.0130 0.941 0.0140 -EI8 C12 H3 SINGLE n 1.082 0.0130 0.945 0.0200 -EI8 C15 H4 SINGLE n 1.082 0.0130 0.940 0.0175 -EI8 C17 H5 SINGLE n 1.082 0.0130 0.947 0.0100 -EI8 C19 H6 SINGLE n 1.082 0.0130 0.940 0.0163 -EI8 C20 H7 SINGLE n 1.082 0.0130 0.945 0.0100 -EI8 C21 H8 SINGLE n 1.082 0.0130 0.940 0.0163 -EI8 C22 H9 SINGLE n 1.082 0.0130 0.943 0.0173 -EI8 C23 H10 SINGLE n 1.082 0.0130 0.941 0.0168 -EI8 C3 H11 SINGLE n 1.082 0.0130 0.941 0.0168 -EI8 C4 H12 SINGLE n 1.082 0.0130 0.943 0.0173 -EI8 C6 H13 SINGLE n 1.089 0.0100 0.975 0.0107 -EI8 C6 H14 SINGLE n 1.089 0.0100 0.975 0.0107 -EI8 C8 H15 SINGLE n 1.082 0.0130 0.938 0.0125 -EI8 C9 H16 SINGLE n 1.082 0.0130 0.943 0.0128 -EI8 N3 H2 SINGLE n 1.016 0.0100 0.886 0.0200 +EI8 C20 C21 DOUBLE y 1.383 0.0158 1.383 0.0158 +EI8 C19 C20 SINGLE y 1.383 0.0158 1.383 0.0158 +EI8 C16 C21 SINGLE y 1.385 0.0166 1.385 0.0166 +EI8 C18 C19 DOUBLE y 1.384 0.0100 1.384 0.0100 +EI8 C11 C12 DOUBLE y 1.364 0.0146 1.364 0.0146 +EI8 C12 N3 SINGLE y 1.361 0.0100 1.361 0.0100 +EI8 C10 C11 SINGLE y 1.415 0.0121 1.415 0.0121 +EI8 O2 S1 DOUBLE n 1.427 0.0100 1.427 0.0100 +EI8 C13 N3 SINGLE y 1.359 0.0100 1.359 0.0100 +EI8 C10 C9 DOUBLE y 1.415 0.0121 1.415 0.0121 +EI8 C10 C14 SINGLE y 1.402 0.0100 1.402 0.0100 +EI8 C16 S1 SINGLE n 1.756 0.0158 1.756 0.0158 +EI8 C16 C17 DOUBLE y 1.386 0.0133 1.386 0.0133 +EI8 C8 C9 SINGLE y 1.363 0.0113 1.363 0.0113 +EI8 C17 C18 SINGLE y 1.391 0.0106 1.391 0.0106 +EI8 C18 S2 SINGLE n 1.759 0.0100 1.759 0.0100 +EI8 C13 C14 SINGLE y 1.458 0.0100 1.458 0.0100 +EI8 C13 O1 DOUBLE n 1.241 0.0100 1.241 0.0100 +EI8 O5 S2 DOUBLE n 1.421 0.0190 1.421 0.0190 +EI8 C14 C15 DOUBLE y 1.405 0.0124 1.405 0.0124 +EI8 C7 C8 DOUBLE y 1.417 0.0155 1.417 0.0155 +EI8 O3 S1 DOUBLE n 1.427 0.0100 1.427 0.0100 +EI8 N2 S1 SINGLE n 1.633 0.0100 1.633 0.0100 +EI8 C15 C7 SINGLE y 1.397 0.0142 1.397 0.0142 +EI8 O4 S2 DOUBLE n 1.421 0.0190 1.421 0.0190 +EI8 C7 N2 SINGLE n 1.378 0.0200 1.378 0.0200 +EI8 C6 N2 SINGLE n 1.473 0.0128 1.473 0.0128 +EI8 C5 C6 SINGLE n 1.500 0.0102 1.500 0.0102 +EI8 C4 C5 DOUBLE y 1.389 0.0100 1.389 0.0100 +EI8 C3 C4 SINGLE y 1.382 0.0100 1.382 0.0100 +EI8 C22 C5 SINGLE y 1.389 0.0100 1.389 0.0100 +EI8 C2 C3 DOUBLE y 1.386 0.0113 1.386 0.0113 +EI8 C22 C23 DOUBLE y 1.372 0.0100 1.372 0.0100 +EI8 C2 C23 SINGLE y 1.386 0.0113 1.386 0.0113 +EI8 C1 C2 SINGLE n 1.440 0.0107 1.440 0.0107 +EI8 C1 N1 TRIPLE n 1.143 0.0104 1.143 0.0104 +EI8 S2 F1 SINGLE n 1.540 0.0200 1.540 0.0200 +EI8 C11 H1 SINGLE n 1.085 0.0150 0.953 0.0200 +EI8 C12 H3 SINGLE n 1.085 0.0150 0.948 0.0200 +EI8 C15 H4 SINGLE n 1.085 0.0150 0.950 0.0100 +EI8 C17 H5 SINGLE n 1.085 0.0150 0.920 0.0200 +EI8 C19 H6 SINGLE n 1.085 0.0150 0.937 0.0168 +EI8 C20 H7 SINGLE n 1.085 0.0150 0.950 0.0200 +EI8 C21 H8 SINGLE n 1.085 0.0150 0.937 0.0168 +EI8 C22 H9 SINGLE n 1.085 0.0150 0.944 0.0143 +EI8 C23 H10 SINGLE n 1.085 0.0150 0.943 0.0163 +EI8 C3 H11 SINGLE n 1.085 0.0150 0.943 0.0163 +EI8 C4 H12 SINGLE n 1.085 0.0150 0.944 0.0143 +EI8 C6 H13 SINGLE n 1.092 0.0100 0.976 0.0100 +EI8 C6 H14 SINGLE n 1.092 0.0100 0.976 0.0100 +EI8 C8 H15 SINGLE n 1.085 0.0150 0.943 0.0100 +EI8 C9 H16 SINGLE n 1.085 0.0150 0.942 0.0145 +EI8 N3 H2 SINGLE n 1.013 0.0120 0.884 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -141,94 +197,95 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -EI8 C2 C1 N1 177.968 1.50 -EI8 C11 C10 C9 121.703 1.50 -EI8 C11 C10 C14 119.800 1.50 -EI8 C9 C10 C14 118.497 1.50 -EI8 C12 C11 C10 121.066 1.50 -EI8 C12 C11 H1 119.374 1.50 -EI8 C10 C11 H1 119.560 1.50 -EI8 C11 C12 N3 119.057 2.98 -EI8 C11 C12 H3 121.055 1.50 -EI8 N3 C12 H3 119.888 1.97 -EI8 N3 C13 C14 116.781 1.50 -EI8 N3 C13 O1 119.873 1.50 -EI8 C14 C13 O1 123.346 1.50 -EI8 C10 C14 C13 119.913 1.50 -EI8 C10 C14 C15 119.253 1.50 -EI8 C13 C14 C15 120.834 1.50 -EI8 C14 C15 C7 120.523 1.50 -EI8 C14 C15 H4 119.485 1.50 -EI8 C7 C15 H4 119.992 1.50 -EI8 C21 C16 S1 119.539 1.50 -EI8 C21 C16 C17 121.167 1.50 -EI8 S1 C16 C17 119.294 1.50 -EI8 C16 C17 C18 120.132 1.50 -EI8 C16 C17 H5 120.288 1.50 -EI8 C18 C17 H5 119.580 1.50 -EI8 C19 C18 C17 120.219 1.50 -EI8 C19 C18 S2 119.891 1.50 -EI8 C17 C18 S2 119.891 1.50 -EI8 C20 C19 C18 119.807 1.50 -EI8 C20 C19 H6 120.089 1.50 -EI8 C18 C19 H6 120.104 1.50 -EI8 C3 C2 C23 120.058 1.50 -EI8 C3 C2 C1 119.971 1.50 -EI8 C23 C2 C1 119.971 1.50 -EI8 C21 C20 C19 119.972 1.50 -EI8 C21 C20 H7 120.014 1.50 -EI8 C19 C20 H7 120.014 1.50 -EI8 C20 C21 C16 118.703 1.50 -EI8 C20 C21 H8 120.639 1.50 -EI8 C16 C21 H8 120.658 1.50 -EI8 C5 C22 C23 120.926 1.50 -EI8 C5 C22 H9 119.523 1.50 -EI8 C23 C22 H9 119.551 1.50 -EI8 C22 C23 C2 119.789 1.50 -EI8 C22 C23 H10 119.843 1.50 -EI8 C2 C23 H10 120.368 1.50 -EI8 C4 C3 C2 119.789 1.50 -EI8 C4 C3 H11 119.843 1.50 -EI8 C2 C3 H11 120.368 1.50 -EI8 C5 C4 C3 120.926 1.50 -EI8 C5 C4 H12 119.523 1.50 -EI8 C3 C4 H12 119.551 1.50 -EI8 C6 C5 C4 120.744 1.50 -EI8 C6 C5 C22 120.744 1.50 -EI8 C4 C5 C22 118.513 1.50 -EI8 N2 C6 C5 112.886 2.11 -EI8 N2 C6 H13 108.835 1.50 -EI8 N2 C6 H14 108.835 1.50 -EI8 C5 C6 H13 109.047 1.50 -EI8 C5 C6 H14 109.047 1.50 -EI8 H13 C6 H14 108.197 1.96 -EI8 C8 C7 C15 119.554 2.03 -EI8 C8 C7 N2 120.223 1.50 -EI8 C15 C7 N2 120.223 1.50 -EI8 C9 C8 C7 120.787 1.50 -EI8 C9 C8 H15 119.420 1.50 -EI8 C7 C8 H15 119.793 1.50 -EI8 C10 C9 C8 121.385 1.50 -EI8 C10 C9 H16 119.326 1.50 -EI8 C8 C9 H16 119.288 1.50 -EI8 S1 N2 C7 118.330 1.73 -EI8 S1 N2 C6 121.188 2.91 -EI8 C7 N2 C6 120.482 1.50 -EI8 C12 N3 C13 123.392 2.07 -EI8 C12 N3 H2 119.405 2.19 -EI8 C13 N3 H2 117.194 1.50 -EI8 O2 S1 C16 108.167 1.50 -EI8 O2 S1 O3 119.967 1.50 -EI8 O2 S1 N2 107.179 1.80 -EI8 C16 S1 O3 108.167 1.50 -EI8 C16 S1 N2 105.688 1.86 -EI8 O3 S1 N2 107.179 1.80 -EI8 C18 S2 O5 106.238 1.50 -EI8 C18 S2 O4 106.238 1.50 -EI8 C18 S2 F1 109.471 3.00 -EI8 O5 S2 O4 112.539 1.50 -EI8 O5 S2 F1 104.400 1.50 -EI8 O4 S2 F1 104.400 1.50 +EI8 C2 C1 N1 180.000 3.00 +EI8 C11 C10 C9 121.423 3.00 +EI8 C11 C10 C14 119.968 1.50 +EI8 C9 C10 C14 118.608 1.50 +EI8 C12 C11 C10 120.552 1.50 +EI8 C12 C11 H1 119.678 1.50 +EI8 C10 C11 H1 119.770 2.68 +EI8 C11 C12 N3 119.197 3.00 +EI8 C11 C12 H3 120.599 1.50 +EI8 N3 C12 H3 120.204 3.00 +EI8 N3 C13 C14 116.402 1.50 +EI8 N3 C13 O1 120.296 1.50 +EI8 C14 C13 O1 123.302 1.50 +EI8 C10 C14 C13 120.110 1.50 +EI8 C10 C14 C15 119.203 1.50 +EI8 C13 C14 C15 120.687 1.66 +EI8 C14 C15 C7 120.435 1.50 +EI8 C14 C15 H4 119.557 1.50 +EI8 C7 C15 H4 120.007 1.50 +EI8 C21 C16 S1 119.525 1.50 +EI8 C21 C16 C17 121.129 1.50 +EI8 S1 C16 C17 119.346 1.50 +EI8 C16 C17 C18 119.869 1.54 +EI8 C16 C17 H5 120.197 1.50 +EI8 C18 C17 H5 119.934 1.50 +EI8 C19 C18 C17 120.355 1.50 +EI8 C19 C18 S2 119.822 1.84 +EI8 C17 C18 S2 119.822 1.84 +EI8 C20 C19 C18 119.823 1.50 +EI8 C20 C19 H6 120.080 1.50 +EI8 C18 C19 H6 120.096 1.50 +EI8 C3 C2 C23 120.087 1.50 +EI8 C3 C2 C1 119.957 1.50 +EI8 C23 C2 C1 119.957 1.50 +EI8 C21 C20 C19 119.964 1.50 +EI8 C21 C20 H7 120.018 1.50 +EI8 C19 C20 H7 120.018 1.50 +EI8 C20 C21 C16 118.859 1.50 +EI8 C20 C21 H8 120.570 1.50 +EI8 C16 C21 H8 120.570 1.50 +EI8 C5 C22 C23 120.913 1.50 +EI8 C5 C22 H9 119.530 1.50 +EI8 C23 C22 H9 119.557 1.50 +EI8 C22 C23 C2 119.763 1.50 +EI8 C22 C23 H10 119.880 1.50 +EI8 C2 C23 H10 120.357 1.50 +EI8 C4 C3 C2 119.763 1.50 +EI8 C4 C3 H11 119.880 1.50 +EI8 C2 C3 H11 120.357 1.50 +EI8 C5 C4 C3 120.913 1.50 +EI8 C5 C4 H12 119.530 1.50 +EI8 C3 C4 H12 119.557 1.50 +EI8 C6 C5 C4 120.719 1.77 +EI8 C6 C5 C22 120.719 1.77 +EI8 C4 C5 C22 118.562 1.50 +EI8 N2 C6 C5 112.532 3.00 +EI8 N2 C6 H13 108.129 3.00 +EI8 N2 C6 H14 108.129 3.00 +EI8 C5 C6 H13 109.171 1.50 +EI8 C5 C6 H14 109.171 1.50 +EI8 H13 C6 H14 108.077 1.73 +EI8 C8 C7 C15 119.642 3.00 +EI8 C8 C7 N2 119.319 1.50 +EI8 C15 C7 N2 121.039 1.50 +EI8 C9 C8 C7 120.671 1.50 +EI8 C9 C8 H15 119.542 1.50 +EI8 C7 C8 H15 119.787 1.50 +EI8 C10 C9 C8 121.440 1.50 +EI8 C10 C9 H16 119.323 1.50 +EI8 C8 C9 H16 119.237 1.50 +EI8 S1 N2 C7 120.447 3.00 +EI8 S1 N2 C6 121.073 1.84 +EI8 C7 N2 C6 118.480 1.60 +EI8 C12 N3 C13 123.770 1.50 +EI8 C12 N3 H2 119.296 3.00 +EI8 C13 N3 H2 116.934 2.25 +EI8 O2 S1 C16 108.120 1.50 +EI8 O2 S1 O3 120.034 1.50 +EI8 O2 S1 N2 106.329 1.50 +EI8 C16 S1 O3 108.120 1.50 +EI8 C16 S1 N2 108.963 3.00 +EI8 O3 S1 N2 106.329 1.50 +EI8 C18 S2 O5 106.213 1.50 +EI8 C18 S2 O4 106.213 1.50 +EI8 C18 S2 F1 109.471 3.00 +EI8 O5 S2 O4 112.596 2.06 +EI8 O5 S2 F1 106.178 3.00 +EI8 O4 S2 F1 106.178 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -239,36 +296,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -EI8 other_tor_1 N1 C1 C2 C3 90.000 10.0 1 -EI8 const_49 C18 C19 C20 C21 0.000 10.0 2 -EI8 const_91 C1 C2 C23 C22 180.000 10.0 2 -EI8 const_63 C1 C2 C3 C4 180.000 10.0 2 -EI8 const_45 C19 C20 C21 C16 0.000 10.0 2 -EI8 const_77 C5 C22 C23 C2 0.000 10.0 2 -EI8 const_74 C23 C22 C5 C6 180.000 10.0 2 -EI8 const_65 C2 C3 C4 C5 0.000 10.0 2 -EI8 const_70 C3 C4 C5 C6 180.000 10.0 2 -EI8 sp2_sp3_26 C4 C5 C6 N2 -90.000 10.0 6 -EI8 sp2_sp3_20 S1 N2 C6 C5 120.000 10.0 6 -EI8 const_sp2_sp2_3 C9 C10 C11 C12 180.000 5.0 2 -EI8 const_23 C11 C10 C9 C8 180.000 10.0 2 -EI8 const_81 C11 C10 C14 C13 0.000 10.0 2 -EI8 const_31 N2 C7 C8 C9 180.000 10.0 2 -EI8 sp2_sp2_1 C8 C7 N2 S1 180.000 5.0 2 -EI8 const_25 C7 C8 C9 C10 0.000 10.0 2 -EI8 sp2_sp3_17 C6 N2 S1 O2 -60.000 10.0 6 -EI8 const_sp2_sp2_5 C10 C11 C12 N3 0.000 5.0 2 -EI8 const_sp2_sp2_9 C11 C12 N3 C13 0.000 5.0 2 -EI8 const_15 O1 C13 N3 C12 180.000 10.0 2 -EI8 const_19 O1 C13 C14 C10 180.000 10.0 2 -EI8 const_37 C10 C14 C15 C7 0.000 10.0 2 -EI8 const_34 C14 C15 C7 N2 180.000 10.0 2 -EI8 const_43 S1 C16 C21 C20 180.000 10.0 2 -EI8 sp2_sp3_1 C21 C16 S1 O2 150.000 10.0 6 -EI8 const_87 S1 C16 C17 C18 180.000 10.0 2 -EI8 const_58 C16 C17 C18 S2 180.000 10.0 2 -EI8 const_55 S2 C18 C19 C20 180.000 10.0 2 -EI8 sp2_sp3_8 C19 C18 S2 O5 -90.000 10.0 6 +EI8 const_0 C18 C19 C20 C21 0.000 0.0 1 +EI8 const_1 C1 C2 C23 C22 180.000 0.0 1 +EI8 const_2 C1 C2 C3 C4 180.000 0.0 1 +EI8 const_3 C19 C20 C21 C16 0.000 0.0 1 +EI8 const_4 C5 C22 C23 C2 0.000 0.0 1 +EI8 const_5 C23 C22 C5 C6 180.000 0.0 1 +EI8 const_6 C2 C3 C4 C5 0.000 0.0 1 +EI8 const_7 C3 C4 C5 C6 180.000 0.0 1 +EI8 sp2_sp3_1 C4 C5 C6 N2 -90.000 20.0 6 +EI8 sp2_sp3_2 S1 N2 C6 C5 120.000 20.0 6 +EI8 const_8 C9 C10 C11 C12 180.000 0.0 1 +EI8 const_9 C11 C10 C9 C8 180.000 0.0 1 +EI8 const_10 C11 C10 C14 C13 0.000 0.0 1 +EI8 const_11 N2 C7 C8 C9 180.000 0.0 1 +EI8 sp2_sp2_1 C8 C7 N2 S1 180.000 5.0 2 +EI8 const_12 C7 C8 C9 C10 0.000 0.0 1 +EI8 sp2_sp3_3 C6 N2 S1 O2 -60.000 20.0 6 +EI8 const_13 C10 C11 C12 N3 0.000 0.0 1 +EI8 const_14 C11 C12 N3 C13 0.000 0.0 1 +EI8 const_15 O1 C13 N3 C12 180.000 0.0 1 +EI8 const_16 O1 C13 C14 C10 180.000 0.0 1 +EI8 const_17 C10 C14 C15 C7 0.000 0.0 1 +EI8 const_18 C14 C15 C7 N2 180.000 0.0 1 +EI8 const_19 S1 C16 C21 C20 180.000 0.0 1 +EI8 sp2_sp3_4 C21 C16 S1 O2 150.000 20.0 6 +EI8 const_20 S1 C16 C17 C18 180.000 0.0 1 +EI8 const_21 C16 C17 C18 S2 180.000 0.0 1 +EI8 const_22 S2 C18 C19 C20 180.000 0.0 1 +EI8 sp2_sp3_5 C19 C18 S2 O5 -90.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -277,78 +334,117 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -EI8 chir_1 S1 O2 O3 N2 both -EI8 chir_2 S2 F1 O5 O4 both +EI8 chir_1 S1 O2 O3 N2 both +EI8 chir_2 S2 F1 O5 O4 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -EI8 plan-1 C10 0.020 -EI8 plan-1 C11 0.020 -EI8 plan-1 C12 0.020 -EI8 plan-1 C13 0.020 -EI8 plan-1 C14 0.020 -EI8 plan-1 C15 0.020 -EI8 plan-1 C7 0.020 -EI8 plan-1 C8 0.020 -EI8 plan-1 C9 0.020 -EI8 plan-1 H1 0.020 -EI8 plan-1 H15 0.020 -EI8 plan-1 H16 0.020 -EI8 plan-1 H2 0.020 -EI8 plan-1 H3 0.020 -EI8 plan-1 H4 0.020 -EI8 plan-1 N2 0.020 -EI8 plan-1 N3 0.020 -EI8 plan-1 O1 0.020 -EI8 plan-2 C16 0.020 -EI8 plan-2 C17 0.020 -EI8 plan-2 C18 0.020 -EI8 plan-2 C19 0.020 -EI8 plan-2 C20 0.020 -EI8 plan-2 C21 0.020 -EI8 plan-2 H5 0.020 -EI8 plan-2 H6 0.020 -EI8 plan-2 H7 0.020 -EI8 plan-2 H8 0.020 -EI8 plan-2 S1 0.020 -EI8 plan-2 S2 0.020 -EI8 plan-3 C1 0.020 -EI8 plan-3 C2 0.020 -EI8 plan-3 C22 0.020 -EI8 plan-3 C23 0.020 -EI8 plan-3 C3 0.020 -EI8 plan-3 C4 0.020 -EI8 plan-3 C5 0.020 -EI8 plan-3 C6 0.020 -EI8 plan-3 H10 0.020 -EI8 plan-3 H11 0.020 -EI8 plan-3 H12 0.020 -EI8 plan-3 H9 0.020 -EI8 plan-4 C6 0.020 -EI8 plan-4 C7 0.020 -EI8 plan-4 N2 0.020 -EI8 plan-4 S1 0.020 +EI8 plan-1 C16 0.020 +EI8 plan-1 C17 0.020 +EI8 plan-1 C18 0.020 +EI8 plan-1 C19 0.020 +EI8 plan-1 C20 0.020 +EI8 plan-1 C21 0.020 +EI8 plan-1 H5 0.020 +EI8 plan-1 H6 0.020 +EI8 plan-1 H7 0.020 +EI8 plan-1 H8 0.020 +EI8 plan-1 S1 0.020 +EI8 plan-1 S2 0.020 +EI8 plan-2 C1 0.020 +EI8 plan-2 C2 0.020 +EI8 plan-2 C22 0.020 +EI8 plan-2 C23 0.020 +EI8 plan-2 C3 0.020 +EI8 plan-2 C4 0.020 +EI8 plan-2 C5 0.020 +EI8 plan-2 C6 0.020 +EI8 plan-2 H10 0.020 +EI8 plan-2 H11 0.020 +EI8 plan-2 H12 0.020 +EI8 plan-2 H9 0.020 +EI8 plan-3 C10 0.020 +EI8 plan-3 C11 0.020 +EI8 plan-3 C13 0.020 +EI8 plan-3 C14 0.020 +EI8 plan-3 C15 0.020 +EI8 plan-3 C7 0.020 +EI8 plan-3 C8 0.020 +EI8 plan-3 C9 0.020 +EI8 plan-3 H15 0.020 +EI8 plan-3 H16 0.020 +EI8 plan-3 H4 0.020 +EI8 plan-3 N2 0.020 +EI8 plan-4 C10 0.020 +EI8 plan-4 C11 0.020 +EI8 plan-4 C12 0.020 +EI8 plan-4 C13 0.020 +EI8 plan-4 C14 0.020 +EI8 plan-4 C15 0.020 +EI8 plan-4 C9 0.020 +EI8 plan-4 H1 0.020 +EI8 plan-4 H2 0.020 +EI8 plan-4 H3 0.020 +EI8 plan-4 N3 0.020 +EI8 plan-4 O1 0.020 +EI8 plan-5 C6 0.020 +EI8 plan-5 C7 0.020 +EI8 plan-5 N2 0.020 +EI8 plan-5 S1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +EI8 ring-1 C16 YES +EI8 ring-1 C17 YES +EI8 ring-1 C18 YES +EI8 ring-1 C19 YES +EI8 ring-1 C20 YES +EI8 ring-1 C21 YES +EI8 ring-2 C2 YES +EI8 ring-2 C22 YES +EI8 ring-2 C23 YES +EI8 ring-2 C3 YES +EI8 ring-2 C4 YES +EI8 ring-2 C5 YES +EI8 ring-3 C10 YES +EI8 ring-3 C14 YES +EI8 ring-3 C15 YES +EI8 ring-3 C7 YES +EI8 ring-3 C8 YES +EI8 ring-3 C9 YES +EI8 ring-4 C10 YES +EI8 ring-4 C11 YES +EI8 ring-4 C12 YES +EI8 ring-4 C13 YES +EI8 ring-4 C14 YES +EI8 ring-4 N3 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -EI8 SMILES ACDLabs 12.01 C(#N)c1ccc(cc1)CN(c2cc3c(cc2)C=CNC3=O)S(c4cc(S(=O)(=O)F)ccc4)(=O)=O -EI8 InChI InChI 1.03 InChI=1S/C23H16FN3O5S2/c24-33(29,30)20-2-1-3-21(13-20)34(31,32)27(15-17-6-4-16(14-25)5-7-17)19-9-8-18-10-11-26-23(28)22(18)12-19/h1-13H,15H2,(H,26,28) -EI8 InChIKey InChI 1.03 VDEDGNULGMBOAN-UHFFFAOYSA-N -EI8 SMILES_CANONICAL CACTVS 3.385 F[S](=O)(=O)c1cccc(c1)[S](=O)(=O)N(Cc2ccc(cc2)C#N)c3ccc4C=CNC(=O)c4c3 -EI8 SMILES CACTVS 3.385 F[S](=O)(=O)c1cccc(c1)[S](=O)(=O)N(Cc2ccc(cc2)C#N)c3ccc4C=CNC(=O)c4c3 -EI8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(cc(c1)S(=O)(=O)F)S(=O)(=O)N(Cc2ccc(cc2)C#N)c3ccc4c(c3)C(=O)NC=C4 -EI8 SMILES "OpenEye OEToolkits" 2.0.7 c1cc(cc(c1)S(=O)(=O)F)S(=O)(=O)N(Cc2ccc(cc2)C#N)c3ccc4c(c3)C(=O)NC=C4 +EI8 SMILES ACDLabs 12.01 "C(#N)c1ccc(cc1)CN(c2cc3c(cc2)C=CNC3=O)S(c4cc(S(=O)(=O)F)ccc4)(=O)=O" +EI8 InChI InChI 1.03 "InChI=1S/C23H16FN3O5S2/c24-33(29,30)20-2-1-3-21(13-20)34(31,32)27(15-17-6-4-16(14-25)5-7-17)19-9-8-18-10-11-26-23(28)22(18)12-19/h1-13H,15H2,(H,26,28)" +EI8 InChIKey InChI 1.03 VDEDGNULGMBOAN-UHFFFAOYSA-N +EI8 SMILES_CANONICAL CACTVS 3.385 "F[S](=O)(=O)c1cccc(c1)[S](=O)(=O)N(Cc2ccc(cc2)C#N)c3ccc4C=CNC(=O)c4c3" +EI8 SMILES CACTVS 3.385 "F[S](=O)(=O)c1cccc(c1)[S](=O)(=O)N(Cc2ccc(cc2)C#N)c3ccc4C=CNC(=O)c4c3" +EI8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)S(=O)(=O)F)S(=O)(=O)N(Cc2ccc(cc2)C#N)c3ccc4c(c3)C(=O)NC=C4" +EI8 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)S(=O)(=O)F)S(=O)(=O)N(Cc2ccc(cc2)C#N)c3ccc4c(c3)C(=O)NC=C4" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -EI8 acedrg 243 "dictionary generator" -EI8 acedrg_database 11 "data source" -EI8 rdkit 2017.03.2 "Chemoinformatics tool" -EI8 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +EI8 acedrg 326 "dictionary generator" +EI8 acedrg_database 12 "data source" +EI8 rdkit 2023.03.3 "Chemoinformatics tool" +EI8 servalcat 0.4.120 'optimization tool' diff --git a/e/EJK.cif b/e/EJK.cif index 9bd3c62df..532a37c7f 100644 --- a/e/EJK.cif +++ b/e/EJK.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,121 +7,173 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -EJK EJK 4-[3-chloranyl-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]-2,3,5,6-tetrakis(fluoranyl)benzenecarbonitrile NON-POLYMER 45 31 . -# +EJK EJK "4-[3-chloranyl-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]-2,3,5,6-tetrakis(fluoranyl)benzenecarbonitrile" NON-POLYMER 45 31 . + data_comp_EJK -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -EJK C4 C CH1 0 7.323 6.572 1.512 -EJK C5 C CH1 0 6.022 6.130 2.184 -EJK C6 C CH2 0 5.533 4.778 1.712 -EJK C3 C CH1 0 7.824 7.866 2.137 -EJK C1 C CH1 0 6.638 7.223 4.251 -EJK C2 C CH1 0 7.946 7.743 3.659 -EJK CAA C CR6 0 4.395 8.126 4.642 -EJK CAB C CR16 0 3.958 7.092 5.466 -EJK CAC C CR16 0 2.652 7.074 5.933 -EJK CAD C CR6 0 1.742 8.080 5.608 -EJK CAE C CR16 0 2.183 9.122 4.785 -EJK CAF C CR6 0 3.489 9.137 4.314 -EJK CAG C CR6 0 0.347 8.046 6.121 -EJK CAH C CR6 0 0.063 8.133 7.483 -EJK CAI C CR6 0 -1.231 8.101 7.961 -EJK CAJ C CR6 0 -2.324 7.979 7.100 -EJK CAK C CR6 0 -2.042 7.892 5.735 -EJK CAL C CR6 0 -0.746 7.924 5.263 -EJK CBE C CSP 0 -3.676 7.945 7.596 -EJK FAH F F 0 1.069 8.252 8.367 -EJK FAI F F 0 -1.441 8.189 9.285 -EJK FAK F F 0 -3.054 7.773 4.858 -EJK FAL F F 0 -0.545 7.835 3.937 -EJK NBF N NSP 0 -4.755 7.959 7.991 -EJK O1 O O2 0 5.672 8.257 4.112 -EJK O2 O OH1 0 9.026 6.889 4.034 -EJK O3 O OH1 0 9.090 8.218 1.581 -EJK O4 O OH1 0 7.092 6.765 0.119 -EJK O5 O O2 0 6.221 6.022 3.619 -EJK O6 O OH1 0 6.466 3.740 2.011 -EJK CL1 CL CL 0 4.007 10.442 3.293 -EJK H41 H H 0 8.007 5.872 1.632 -EJK H5 H H 0 5.324 6.804 2.000 -EJK H61 H H 0 5.381 4.806 0.744 -EJK H62 H H 0 4.678 4.575 2.146 -EJK H31 H H 0 7.177 8.587 1.928 -EJK H1 H H 0 6.790 7.034 5.209 -EJK H21 H H 0 8.126 8.642 4.024 -EJK HAB H H 0 4.541 6.399 5.705 -EJK HAC H H 0 2.374 6.363 6.490 -EJK HAE H H 0 1.591 9.814 4.547 -EJK H22 H H 0 8.833 6.088 3.863 -EJK H32 H H 0 9.281 9.003 1.815 -EJK H42 H H 0 7.825 6.891 -0.274 -EJK H63 H H 0 6.557 3.676 2.852 +EJK C4 C1 C CH1 0 7.517 6.460 1.532 +EJK C5 C2 C CH1 0 6.251 5.962 2.251 +EJK C6 C3 C CH2 0 5.889 4.511 2.000 +EJK C3 C4 C CH1 0 7.943 7.844 2.033 +EJK C1 C5 C CH1 0 6.690 7.380 4.194 +EJK C2 C6 C CH1 0 7.953 7.986 3.580 +EJK CAA C7 C CR6 0 4.372 8.145 4.552 +EJK CAB C8 C CR16 0 4.015 7.294 5.591 +EJK CAC C9 C CR16 0 2.727 7.302 6.094 +EJK CAD C10 C CR6 0 1.705 8.118 5.588 +EJK CAE C11 C CR16 0 2.085 8.957 4.524 +EJK CAF C12 C CR6 0 3.382 8.974 4.039 +EJK CAG C13 C CR6 0 0.297 8.094 6.142 +EJK CAH C14 C CR6 0 -0.080 7.400 7.300 +EJK CAI C15 C CR6 0 -1.359 7.376 7.824 +EJK CAJ C16 C CR6 0 -2.404 8.045 7.198 +EJK CAK C17 C CR6 0 -2.082 8.738 6.037 +EJK CAL C18 C CR6 0 -0.787 8.761 5.554 +EJK CBE C19 C CSP 0 -3.739 8.022 7.719 +EJK FAH F1 F F 0 0.785 6.707 8.059 +EJK FAI F2 F F 0 -1.586 6.683 8.951 +EJK FAK F3 F F 0 -3.034 9.411 5.371 +EJK FAL F4 F F 0 -0.687 9.470 4.418 +EJK NBF N1 N NSP 0 -4.803 8.003 8.135 +EJK O1 O1 O O 0 5.600 8.275 3.934 +EJK O2 O2 O OH1 0 9.122 7.366 4.124 +EJK O3 O3 O OH1 0 9.234 8.123 1.485 +EJK O4 O4 O OH1 0 7.333 6.590 0.121 +EJK O5 O5 O O2 0 6.401 6.076 3.687 +EJK O6 O6 O OH1 0 6.891 3.602 2.444 +EJK CL1 CL1 CL CL 0 3.778 10.042 2.728 +EJK H41 H41 H H 0 8.261 5.820 1.695 +EJK H5 H5 H H 0 5.484 6.527 1.955 +EJK H61 H61 H H 0 5.044 4.307 2.471 +EJK H62 H62 H H 0 5.737 4.376 1.033 +EJK H31 H31 H H 0 7.304 8.510 1.667 +EJK H1 H1 H H 0 6.843 7.310 5.173 +EJK H21 H21 H H 0 7.985 8.950 3.801 +EJK HAB HAB H H 0 4.652 6.723 5.974 +EJK HAC HAC H H 0 2.537 6.706 6.786 +EJK HAE HAE H H 0 1.466 9.547 4.145 +EJK H22 H22 H H 0 9.200 7.516 4.951 +EJK H32 H32 H H 0 9.469 8.917 1.642 +EJK H42 H42 H H 0 7.217 5.851 -0.265 +EJK H63 H63 H H 0 6.642 2.809 2.286 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +EJK C4 C[6](C[6]C[6]HO)(C[6]O[6]CH)(OH)(H){1|C<4>,1|H<1>,1|O<2>} +EJK C5 C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>} +EJK C6 C(C[6]C[6]O[6]H)(OH)(H)2 +EJK C3 C[6](C[6]C[6]HO)2(OH)(H){1|C<4>,2|H<1>,2|O<2>} +EJK C1 C[6](C[6]C[6]HO)(O[6]C[6])(OC[6a])(H){1|O<2>,2|C<4>,2|H<1>} +EJK C2 C[6](C[6]C[6]HO)(C[6]O[6]HO)(OH)(H){1|C<4>,1|H<1>,1|O<2>} +EJK CAA C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(OC[6]){1|C<3>,2|H<1>} +EJK CAB C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|Cl<1>,2|C<3>} +EJK CAC C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +EJK CAD C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|Cl<1>,1|H<1>,2|F<1>,3|C<3>} +EJK CAE C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]2)(H){1|H<1>,1|O<2>,3|C<3>} +EJK CAF C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(Cl){1|H<1>,2|C<3>} +EJK CAG C[6a](C[6a]C[6a]2)(C[6a]C[6a]F)2{2|F<1>,2|H<1>,3|C<3>} +EJK CAH C[6a](C[6a]C[6a]2)(C[6a]C[6a]F)(F){1|C<2>,1|F<1>,3|C<3>} +EJK CAI C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(F){1|F<1>,2|C<3>} +EJK CAJ C[6a](C[6a]C[6a]F)2(CN){1|C<3>,2|F<1>} +EJK CAK C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(F){1|F<1>,2|C<3>} +EJK CAL C[6a](C[6a]C[6a]2)(C[6a]C[6a]F)(F){1|C<2>,1|F<1>,3|C<3>} +EJK CBE C(C[6a]C[6a]2)(N) +EJK FAH F(C[6a]C[6a]2) +EJK FAI F(C[6a]C[6a]2) +EJK FAK F(C[6a]C[6a]2) +EJK FAL F(C[6a]C[6a]2) +EJK NBF N(CC[6a]) +EJK O1 O(C[6]C[6]O[6]H)(C[6a]C[6a]2) +EJK O2 O(C[6]C[6]2H)(H) +EJK O3 O(C[6]C[6]2H)(H) +EJK O4 O(C[6]C[6]2H)(H) +EJK O5 O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>} +EJK O6 O(CC[6]HH)(H) +EJK CL1 Cl(C[6a]C[6a]2) +EJK H41 H(C[6]C[6]2O) +EJK H5 H(C[6]C[6]O[6]C) +EJK H61 H(CC[6]HO) +EJK H62 H(CC[6]HO) +EJK H31 H(C[6]C[6]2O) +EJK H1 H(C[6]C[6]O[6]O) +EJK H21 H(C[6]C[6]2O) +EJK HAB H(C[6a]C[6a]2) +EJK HAC H(C[6a]C[6a]2) +EJK HAE H(C[6a]C[6a]2) +EJK H22 H(OC[6]) +EJK H32 H(OC[6]) +EJK H42 H(OC[6]) +EJK H63 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -EJK C4 O4 SINGLE n 1.425 0.0176 1.425 0.0176 -EJK C3 O3 SINGLE n 1.427 0.0138 1.427 0.0138 -EJK C4 C3 SINGLE n 1.520 0.0158 1.520 0.0158 -EJK C4 C5 SINGLE n 1.524 0.0200 1.524 0.0200 -EJK C3 C2 SINGLE n 1.519 0.0200 1.519 0.0200 -EJK C6 O6 SINGLE n 1.426 0.0200 1.426 0.0200 -EJK C5 C6 SINGLE n 1.511 0.0142 1.511 0.0142 -EJK C5 O5 SINGLE n 1.440 0.0195 1.440 0.0195 -EJK CAF CL1 SINGLE n 1.735 0.0100 1.735 0.0100 -EJK C2 O2 SINGLE n 1.425 0.0112 1.425 0.0112 -EJK C1 C2 SINGLE n 1.520 0.0127 1.520 0.0127 -EJK C1 O5 SINGLE n 1.413 0.0112 1.413 0.0112 -EJK CAL FAL SINGLE n 1.344 0.0100 1.344 0.0100 -EJK C1 O1 SINGLE n 1.413 0.0141 1.413 0.0141 -EJK CAA O1 SINGLE n 1.383 0.0100 1.383 0.0100 -EJK CAA CAF SINGLE y 1.391 0.0100 1.391 0.0100 -EJK CAE CAF DOUBLE y 1.385 0.0100 1.385 0.0100 -EJK CAA CAB DOUBLE y 1.385 0.0100 1.385 0.0100 -EJK CAD CAE SINGLE y 1.395 0.0132 1.395 0.0132 -EJK CAK FAK SINGLE n 1.343 0.0100 1.343 0.0100 -EJK CAK CAL DOUBLE y 1.376 0.0100 1.376 0.0100 -EJK CAG CAL SINGLE y 1.388 0.0103 1.388 0.0103 -EJK CAB CAC SINGLE y 1.383 0.0100 1.383 0.0100 -EJK CAC CAD DOUBLE y 1.392 0.0100 1.392 0.0100 -EJK CAD CAG SINGLE n 1.485 0.0130 1.485 0.0130 -EJK CAJ CAK SINGLE y 1.393 0.0100 1.393 0.0100 -EJK CAG CAH DOUBLE y 1.388 0.0103 1.388 0.0103 -EJK CAJ CBE SINGLE n 1.440 0.0102 1.440 0.0102 -EJK CAI CAJ DOUBLE y 1.393 0.0100 1.393 0.0100 -EJK CAH CAI SINGLE y 1.376 0.0100 1.376 0.0100 -EJK CAH FAH SINGLE n 1.344 0.0100 1.344 0.0100 -EJK CBE NBF TRIPLE n 1.149 0.0200 1.149 0.0200 -EJK CAI FAI SINGLE n 1.343 0.0100 1.343 0.0100 -EJK C4 H41 SINGLE n 1.089 0.0100 0.986 0.0131 -EJK C5 H5 SINGLE n 1.089 0.0100 0.988 0.0182 -EJK C6 H61 SINGLE n 1.089 0.0100 0.980 0.0184 -EJK C6 H62 SINGLE n 1.089 0.0100 0.980 0.0184 -EJK C3 H31 SINGLE n 1.089 0.0100 0.991 0.0121 -EJK C1 H1 SINGLE n 1.089 0.0100 0.988 0.0176 -EJK C2 H21 SINGLE n 1.089 0.0100 0.987 0.0140 -EJK CAB HAB SINGLE n 1.082 0.0130 0.937 0.0135 -EJK CAC HAC SINGLE n 1.082 0.0130 0.945 0.0186 -EJK CAE HAE SINGLE n 1.082 0.0130 0.941 0.0106 -EJK O2 H22 SINGLE n 0.970 0.0120 0.841 0.0200 -EJK O3 H32 SINGLE n 0.970 0.0120 0.841 0.0200 -EJK O4 H42 SINGLE n 0.970 0.0120 0.841 0.0200 -EJK O6 H63 SINGLE n 0.970 0.0120 0.848 0.0200 +EJK C4 O4 SINGLE n 1.426 0.0100 1.426 0.0100 +EJK C3 O3 SINGLE n 1.427 0.0105 1.427 0.0105 +EJK C4 C3 SINGLE n 1.519 0.0145 1.519 0.0145 +EJK C4 C5 SINGLE n 1.527 0.0100 1.527 0.0100 +EJK C3 C2 SINGLE n 1.519 0.0200 1.519 0.0200 +EJK C6 O6 SINGLE n 1.422 0.0156 1.422 0.0156 +EJK C5 C6 SINGLE n 1.512 0.0104 1.512 0.0104 +EJK C5 O5 SINGLE n 1.437 0.0100 1.437 0.0100 +EJK CAF CL1 SINGLE n 1.736 0.0100 1.736 0.0100 +EJK C2 O2 SINGLE n 1.425 0.0136 1.425 0.0136 +EJK C1 C2 SINGLE n 1.520 0.0100 1.520 0.0100 +EJK C1 O5 SINGLE n 1.415 0.0113 1.415 0.0113 +EJK CAL FAL SINGLE n 1.344 0.0100 1.344 0.0100 +EJK C1 O1 SINGLE n 1.414 0.0158 1.414 0.0158 +EJK CAA O1 SINGLE n 1.371 0.0100 1.371 0.0100 +EJK CAA CAF SINGLE y 1.394 0.0108 1.394 0.0108 +EJK CAE CAF DOUBLE y 1.385 0.0100 1.385 0.0100 +EJK CAA CAB DOUBLE y 1.387 0.0100 1.387 0.0100 +EJK CAD CAE SINGLE y 1.395 0.0123 1.395 0.0123 +EJK CAK FAK SINGLE n 1.343 0.0100 1.343 0.0100 +EJK CAK CAL DOUBLE y 1.382 0.0100 1.382 0.0100 +EJK CAG CAL SINGLE y 1.389 0.0100 1.389 0.0100 +EJK CAB CAC SINGLE y 1.383 0.0100 1.383 0.0100 +EJK CAC CAD DOUBLE y 1.393 0.0106 1.393 0.0106 +EJK CAD CAG SINGLE n 1.488 0.0100 1.488 0.0100 +EJK CAJ CAK SINGLE y 1.394 0.0100 1.394 0.0100 +EJK CAG CAH DOUBLE y 1.389 0.0100 1.389 0.0100 +EJK CAJ CBE SINGLE n 1.433 0.0100 1.433 0.0100 +EJK CAI CAJ DOUBLE y 1.394 0.0100 1.394 0.0100 +EJK CAH CAI SINGLE y 1.382 0.0100 1.382 0.0100 +EJK CAH FAH SINGLE n 1.344 0.0100 1.344 0.0100 +EJK CBE NBF TRIPLE n 1.143 0.0104 1.143 0.0104 +EJK CAI FAI SINGLE n 1.343 0.0100 1.343 0.0100 +EJK C4 H41 SINGLE n 1.092 0.0100 0.995 0.0100 +EJK C5 H5 SINGLE n 1.092 0.0100 0.997 0.0100 +EJK C6 H61 SINGLE n 1.092 0.0100 0.988 0.0153 +EJK C6 H62 SINGLE n 1.092 0.0100 0.988 0.0153 +EJK C3 H31 SINGLE n 1.092 0.0100 0.992 0.0200 +EJK C1 H1 SINGLE n 1.092 0.0100 0.993 0.0195 +EJK C2 H21 SINGLE n 1.092 0.0100 0.990 0.0166 +EJK CAB HAB SINGLE n 1.085 0.0150 0.937 0.0134 +EJK CAC HAC SINGLE n 1.085 0.0150 0.945 0.0190 +EJK CAE HAE SINGLE n 1.085 0.0150 0.939 0.0106 +EJK O2 H22 SINGLE n 0.972 0.0180 0.840 0.0200 +EJK O3 H32 SINGLE n 0.972 0.0180 0.840 0.0200 +EJK O4 H42 SINGLE n 0.972 0.0180 0.840 0.0200 +EJK O6 H63 SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -130,85 +181,86 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -EJK O4 C4 C3 110.101 1.97 -EJK O4 C4 C5 109.072 2.07 -EJK O4 C4 H41 109.194 1.50 -EJK C3 C4 C5 110.272 1.76 -EJK C3 C4 H41 109.032 1.50 -EJK C5 C4 H41 109.223 1.50 -EJK C4 C5 C6 112.996 1.59 -EJK C4 C5 O5 109.140 1.86 -EJK C4 C5 H5 108.960 1.50 -EJK C6 C5 O5 106.879 1.50 -EJK C6 C5 H5 109.269 1.50 -EJK O5 C5 H5 109.134 1.50 -EJK O6 C6 C5 111.299 2.09 -EJK O6 C6 H61 109.265 1.50 -EJK O6 C6 H62 109.265 1.50 -EJK C5 C6 H61 109.363 1.50 -EJK C5 C6 H62 109.363 1.50 -EJK H61 C6 H62 108.155 1.50 -EJK O3 C3 C4 110.243 1.88 -EJK O3 C3 C2 109.587 2.09 -EJK O3 C3 H31 108.767 1.50 -EJK C4 C3 C2 110.687 1.67 -EJK C4 C3 H31 108.653 1.50 -EJK C2 C3 H31 108.712 1.50 -EJK C2 C1 O5 110.721 1.50 -EJK C2 C1 O1 107.183 1.59 -EJK C2 C1 H1 110.801 3.00 -EJK O5 C1 O1 108.706 2.22 -EJK O5 C1 H1 109.832 2.64 -EJK O1 C1 H1 110.170 1.50 -EJK C3 C2 O2 111.053 2.62 -EJK C3 C2 C1 109.210 1.50 -EJK C3 C2 H21 108.505 1.50 -EJK O2 C2 C1 109.900 1.63 -EJK O2 C2 H21 108.551 1.50 -EJK C1 C2 H21 109.317 1.50 -EJK O1 CAA CAF 120.508 3.00 -EJK O1 CAA CAB 120.633 3.00 -EJK CAF CAA CAB 118.859 1.50 -EJK CAA CAB CAC 119.867 1.50 -EJK CAA CAB HAB 120.034 1.50 -EJK CAC CAB HAB 120.099 1.50 -EJK CAB CAC CAD 121.678 1.50 -EJK CAB CAC HAC 119.018 1.50 -EJK CAD CAC HAC 119.304 1.50 -EJK CAE CAD CAC 118.116 1.50 -EJK CAE CAD CAG 120.942 1.53 -EJK CAC CAD CAG 120.942 1.53 -EJK CAF CAE CAD 120.149 1.50 -EJK CAF CAE HAE 119.968 1.50 -EJK CAD CAE HAE 119.883 1.50 -EJK CL1 CAF CAA 118.903 1.50 -EJK CL1 CAF CAE 119.766 1.50 -EJK CAA CAF CAE 121.331 1.50 -EJK CAL CAG CAD 121.968 2.09 -EJK CAL CAG CAH 116.064 1.50 -EJK CAD CAG CAH 121.968 2.09 -EJK CAG CAH CAI 121.684 1.50 -EJK CAG CAH FAH 119.525 1.50 -EJK CAI CAH FAH 118.791 1.50 -EJK CAJ CAI CAH 121.704 1.50 -EJK CAJ CAI FAI 119.197 1.50 -EJK CAH CAI FAI 119.099 1.50 -EJK CAK CAJ CBE 121.420 1.50 -EJK CAK CAJ CAI 117.161 1.50 -EJK CBE CAJ CAI 121.420 1.50 -EJK FAK CAK CAL 119.099 1.50 -EJK FAK CAK CAJ 119.197 1.50 -EJK CAL CAK CAJ 121.704 1.50 -EJK FAL CAL CAK 118.791 1.50 -EJK FAL CAL CAG 119.525 1.50 -EJK CAK CAL CAG 121.684 1.50 -EJK CAJ CBE NBF 177.968 1.50 -EJK C1 O1 CAA 117.658 1.58 -EJK C2 O2 H22 109.126 2.06 -EJK C3 O3 H32 108.895 2.41 -EJK C4 O4 H42 109.564 3.00 -EJK C5 O5 C1 112.137 1.50 -EJK C6 O6 H63 109.472 2.41 +EJK O4 C4 C3 110.004 3.00 +EJK O4 C4 C5 109.329 3.00 +EJK O4 C4 H41 109.149 2.76 +EJK C3 C4 C5 110.197 3.00 +EJK C3 C4 H41 109.132 1.52 +EJK C5 C4 H41 109.252 1.51 +EJK C4 C5 C6 112.967 2.47 +EJK C4 C5 O5 109.344 2.89 +EJK C4 C5 H5 108.992 1.59 +EJK C6 C5 O5 106.815 1.61 +EJK C6 C5 H5 109.276 1.50 +EJK O5 C5 H5 109.163 1.50 +EJK O6 C6 C5 111.292 3.00 +EJK O6 C6 H61 109.225 1.50 +EJK O6 C6 H62 109.225 1.50 +EJK C5 C6 H61 109.349 1.50 +EJK C5 C6 H62 109.349 1.50 +EJK H61 C6 H62 108.216 1.55 +EJK O3 C3 C4 110.389 3.00 +EJK O3 C3 C2 109.589 3.00 +EJK O3 C3 H31 108.720 1.50 +EJK C4 C3 C2 110.841 2.58 +EJK C4 C3 H31 108.537 1.50 +EJK C2 C3 H31 108.640 1.50 +EJK C2 C1 O5 110.612 2.50 +EJK C2 C1 O1 107.095 1.68 +EJK C2 C1 H1 110.448 3.00 +EJK O5 C1 O1 108.976 3.00 +EJK O5 C1 H1 109.940 3.00 +EJK O1 C1 H1 110.021 1.50 +EJK C3 C2 O2 110.812 3.00 +EJK C3 C2 C1 109.399 1.69 +EJK C3 C2 H21 108.744 1.66 +EJK O2 C2 C1 109.246 3.00 +EJK O2 C2 H21 108.790 1.81 +EJK C1 C2 H21 109.224 1.56 +EJK O1 CAA CAF 116.298 1.50 +EJK O1 CAA CAB 124.923 1.50 +EJK CAF CAA CAB 118.779 1.50 +EJK CAA CAB CAC 119.794 1.50 +EJK CAA CAB HAB 119.962 1.50 +EJK CAC CAB HAB 120.244 1.50 +EJK CAB CAC CAD 121.644 1.50 +EJK CAB CAC HAC 119.047 1.50 +EJK CAD CAC HAC 119.308 1.50 +EJK CAE CAD CAC 118.416 1.50 +EJK CAE CAD CAG 120.692 3.00 +EJK CAC CAD CAG 120.892 2.44 +EJK CAF CAE CAD 120.129 1.50 +EJK CAF CAE HAE 119.886 1.50 +EJK CAD CAE HAE 119.986 1.50 +EJK CL1 CAF CAA 119.292 1.50 +EJK CL1 CAF CAE 119.470 1.50 +EJK CAA CAF CAE 121.238 1.50 +EJK CAL CAG CAD 121.977 1.50 +EJK CAL CAG CAH 116.047 1.50 +EJK CAD CAG CAH 121.977 1.50 +EJK CAG CAH CAI 121.797 3.00 +EJK CAG CAH FAH 119.851 1.50 +EJK CAI CAH FAH 118.352 3.00 +EJK CAJ CAI CAH 121.407 1.50 +EJK CAJ CAI FAI 119.901 1.50 +EJK CAH CAI FAI 118.692 2.26 +EJK CAK CAJ CBE 121.227 1.92 +EJK CAK CAJ CAI 117.545 1.50 +EJK CBE CAJ CAI 121.227 1.92 +EJK FAK CAK CAL 118.692 2.26 +EJK FAK CAK CAJ 119.901 1.50 +EJK CAL CAK CAJ 121.407 1.50 +EJK FAL CAL CAK 118.352 3.00 +EJK FAL CAL CAG 119.851 1.50 +EJK CAK CAL CAG 121.797 3.00 +EJK CAJ CBE NBF 180.000 3.00 +EJK C1 O1 CAA 117.524 1.50 +EJK C2 O2 H22 109.250 3.00 +EJK C3 O3 H32 109.046 3.00 +EJK C4 O4 H42 109.495 3.00 +EJK C5 O5 C1 111.948 1.58 +EJK C6 O6 H63 109.424 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -219,92 +271,91 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -EJK nu0 C5 O5 C1 C2 -62.499 10.0 3 -EJK nu1 O5 C1 C2 C3 56.426 10.0 3 -EJK nu2 C1 C2 C3 C4 -51.338 10.0 3 -EJK nu3 C2 C3 C4 C5 51.456 10.0 3 -EJK nu4 C3 C4 C5 O5 -56.666 10.0 3 -EJK nu5 C4 C5 O5 C1 62.453 10.0 3 -EJK const_sp2_sp2_1 CAB CAA CAF CAE 0.000 5.0 2 -EJK const_sp2_sp2_2 CAB CAA CAF CL1 180.000 5.0 2 -EJK const_sp2_sp2_3 O1 CAA CAF CAE 180.000 5.0 2 -EJK const_sp2_sp2_4 O1 CAA CAF CL1 0.000 5.0 2 -EJK const_sp2_sp2_5 CAD CAE CAF CAA 0.000 5.0 2 -EJK const_sp2_sp2_6 CAD CAE CAF CL1 180.000 5.0 2 -EJK const_sp2_sp2_7 HAE CAE CAF CAA 180.000 5.0 2 -EJK const_sp2_sp2_8 HAE CAE CAF CL1 0.000 5.0 2 -EJK const_sp2_sp2_9 CAC CAD CAE CAF 0.000 5.0 2 -EJK const_10 CAC CAD CAE HAE 180.000 10.0 2 -EJK const_11 CAG CAD CAE CAF 180.000 10.0 2 -EJK const_12 CAG CAD CAE HAE 0.000 10.0 2 -EJK const_13 CAB CAC CAD CAE 0.000 10.0 2 -EJK const_14 CAB CAC CAD CAG 180.000 10.0 2 -EJK const_15 HAC CAC CAD CAE 180.000 10.0 2 -EJK const_16 HAC CAC CAD CAG 0.000 10.0 2 -EJK const_17 CAA CAB CAC CAD 0.000 10.0 2 -EJK const_18 CAA CAB CAC HAC 180.000 10.0 2 -EJK const_19 HAB CAB CAC CAD 180.000 10.0 2 -EJK const_20 HAB CAB CAC HAC 0.000 10.0 2 -EJK const_21 CAH CAG CAL CAK 0.000 10.0 2 -EJK const_22 CAH CAG CAL FAL 180.000 10.0 2 -EJK const_23 CAD CAG CAL CAK 180.000 10.0 2 -EJK const_24 CAD CAG CAL FAL 0.000 10.0 2 -EJK const_25 CAJ CAK CAL CAG 0.000 10.0 2 -EJK const_26 CAJ CAK CAL FAL 180.000 10.0 2 -EJK const_27 FAK CAK CAL CAG 180.000 10.0 2 -EJK const_28 FAK CAK CAL FAL 0.000 10.0 2 -EJK const_29 CAI CAJ CAK CAL 0.000 10.0 2 -EJK const_30 CAI CAJ CAK FAK 180.000 10.0 2 -EJK const_31 CBE CAJ CAK CAL 180.000 10.0 2 -EJK const_32 CBE CAJ CAK FAK 0.000 10.0 2 -EJK const_33 CAH CAI CAJ CAK 0.000 10.0 2 -EJK const_34 CAH CAI CAJ CBE 180.000 10.0 2 -EJK const_35 FAI CAI CAJ CAK 180.000 10.0 2 -EJK const_36 FAI CAI CAJ CBE 0.000 10.0 2 -EJK const_37 CAG CAH CAI CAJ 0.000 10.0 2 -EJK const_38 CAG CAH CAI FAI 180.000 10.0 2 -EJK const_39 FAH CAH CAI CAJ 180.000 10.0 2 -EJK const_40 FAH CAH CAI FAI 0.000 10.0 2 -EJK sp3_sp3_34 C3 C4 O4 H42 180.000 10.0 3 -EJK sp3_sp3_35 C5 C4 O4 H42 60.000 10.0 3 -EJK sp3_sp3_36 H41 C4 O4 H42 -60.000 10.0 3 -EJK sp3_sp3_37 C4 C3 O3 H32 180.000 10.0 3 -EJK sp3_sp3_38 C2 C3 O3 H32 60.000 10.0 3 -EJK sp3_sp3_39 H31 C3 O3 H32 -60.000 10.0 3 -EJK sp3_sp3_49 C5 C6 O6 H63 180.000 10.0 3 -EJK sp3_sp3_50 H61 C6 O6 H63 60.000 10.0 3 -EJK sp3_sp3_51 H62 C6 O6 H63 -60.000 10.0 3 -EJK sp3_sp3_52 C4 C5 C6 O6 180.000 10.0 3 -EJK sp3_sp3_53 C4 C5 C6 H61 -60.000 10.0 3 -EJK sp3_sp3_54 C4 C5 C6 H62 60.000 10.0 3 -EJK sp3_sp3_55 O5 C5 C6 O6 60.000 10.0 3 -EJK sp3_sp3_56 O5 C5 C6 H61 180.000 10.0 3 -EJK sp3_sp3_57 O5 C5 C6 H62 -60.000 10.0 3 -EJK sp3_sp3_58 H5 C5 C6 O6 -60.000 10.0 3 -EJK sp3_sp3_59 H5 C5 C6 H61 60.000 10.0 3 -EJK sp3_sp3_60 H5 C5 C6 H62 180.000 10.0 3 -EJK sp3_sp3_61 C3 C2 O2 H22 180.000 10.0 3 -EJK sp3_sp3_62 C1 C2 O2 H22 60.000 10.0 3 -EJK sp3_sp3_63 H21 C2 O2 H22 -60.000 10.0 3 -EJK sp3_sp3_64 C2 C1 O1 CAA 180.000 10.0 3 -EJK sp3_sp3_65 O5 C1 O1 CAA -60.000 10.0 3 -EJK sp3_sp3_66 H1 C1 O1 CAA 60.000 10.0 3 -EJK sp2_sp2_1 CAF CAA O1 C1 180.000 5.0 2 -EJK sp2_sp2_2 CAB CAA O1 C1 0.000 5.0 2 -EJK const_41 CAF CAA CAB CAC 0.000 10.0 2 -EJK const_42 CAF CAA CAB HAB 180.000 10.0 2 -EJK const_43 O1 CAA CAB CAC 180.000 10.0 2 -EJK const_44 O1 CAA CAB HAB 0.000 10.0 2 -EJK sp2_sp2_3 CAE CAD CAG CAL 180.000 5.0 2 -EJK sp2_sp2_4 CAE CAD CAG CAH 0.000 5.0 2 -EJK sp2_sp2_5 CAC CAD CAG CAL 0.000 5.0 2 -EJK sp2_sp2_6 CAC CAD CAG CAH 180.000 5.0 2 -EJK const_45 CAL CAG CAH CAI 0.000 10.0 2 -EJK const_46 CAL CAG CAH FAH 180.000 10.0 2 -EJK const_47 CAD CAG CAH CAI 180.000 10.0 2 -EJK const_48 CAD CAG CAH FAH 0.000 10.0 2 -EJK other_tor_1 NBF CBE CAJ CAK 90.000 10.0 1 -EJK other_tor_2 NBF CBE CAJ CAI -90.000 10.0 1 +EJK nu0 C5 O5 C1 C2 -62.507 10.0 3 +EJK nu1 O5 C1 C2 C3 56.431 10.0 3 +EJK nu2 C1 C2 C3 C4 -51.329 10.0 3 +EJK nu3 C2 C3 C4 C5 51.448 10.0 3 +EJK nu4 C3 C4 C5 O5 -56.662 10.0 3 +EJK nu5 C4 C5 O5 C1 62.448 10.0 3 +EJK const_0 CAB CAA CAF CAE 0.000 0.0 1 +EJK const_1 CAB CAA CAF CL1 180.000 0.0 1 +EJK const_2 O1 CAA CAF CAE 180.000 0.0 1 +EJK const_3 O1 CAA CAF CL1 0.000 0.0 1 +EJK const_4 CAD CAE CAF CAA 0.000 0.0 1 +EJK const_5 CAD CAE CAF CL1 180.000 0.0 1 +EJK const_6 HAE CAE CAF CAA 180.000 0.0 1 +EJK const_7 HAE CAE CAF CL1 0.000 0.0 1 +EJK const_8 CAC CAD CAE CAF 0.000 0.0 1 +EJK const_9 CAC CAD CAE HAE 180.000 0.0 1 +EJK const_10 CAG CAD CAE CAF 180.000 0.0 1 +EJK const_11 CAG CAD CAE HAE 0.000 0.0 1 +EJK const_12 CAB CAC CAD CAE 0.000 0.0 1 +EJK const_13 CAB CAC CAD CAG 180.000 0.0 1 +EJK const_14 HAC CAC CAD CAE 180.000 0.0 1 +EJK const_15 HAC CAC CAD CAG 0.000 0.0 1 +EJK const_16 CAA CAB CAC CAD 0.000 0.0 1 +EJK const_17 CAA CAB CAC HAC 180.000 0.0 1 +EJK const_18 HAB CAB CAC CAD 180.000 0.0 1 +EJK const_19 HAB CAB CAC HAC 0.000 0.0 1 +EJK const_20 CAH CAG CAL CAK 0.000 0.0 1 +EJK const_21 CAH CAG CAL FAL 180.000 0.0 1 +EJK const_22 CAD CAG CAL CAK 180.000 0.0 1 +EJK const_23 CAD CAG CAL FAL 0.000 0.0 1 +EJK const_24 CAJ CAK CAL CAG 0.000 0.0 1 +EJK const_25 CAJ CAK CAL FAL 180.000 0.0 1 +EJK const_26 FAK CAK CAL CAG 180.000 0.0 1 +EJK const_27 FAK CAK CAL FAL 0.000 0.0 1 +EJK const_28 CAI CAJ CAK CAL 0.000 0.0 1 +EJK const_29 CAI CAJ CAK FAK 180.000 0.0 1 +EJK const_30 CBE CAJ CAK CAL 180.000 0.0 1 +EJK const_31 CBE CAJ CAK FAK 0.000 0.0 1 +EJK const_32 CAH CAI CAJ CAK 0.000 0.0 1 +EJK const_33 CAH CAI CAJ CBE 180.000 0.0 1 +EJK const_34 FAI CAI CAJ CAK 180.000 0.0 1 +EJK const_35 FAI CAI CAJ CBE 0.000 0.0 1 +EJK const_36 CAG CAH CAI CAJ 0.000 0.0 1 +EJK const_37 CAG CAH CAI FAI 180.000 0.0 1 +EJK const_38 FAH CAH CAI CAJ 180.000 0.0 1 +EJK const_39 FAH CAH CAI FAI 0.000 0.0 1 +EJK sp3_sp3_1 C3 C4 O4 H42 180.000 10.0 3 +EJK sp3_sp3_2 C5 C4 O4 H42 60.000 10.0 3 +EJK sp3_sp3_3 H41 C4 O4 H42 -60.000 10.0 3 +EJK sp3_sp3_4 C4 C3 O3 H32 180.000 10.0 3 +EJK sp3_sp3_5 C2 C3 O3 H32 60.000 10.0 3 +EJK sp3_sp3_6 H31 C3 O3 H32 -60.000 10.0 3 +EJK sp3_sp3_7 C5 C6 O6 H63 180.000 10.0 3 +EJK sp3_sp3_8 H61 C6 O6 H63 60.000 10.0 3 +EJK sp3_sp3_9 H62 C6 O6 H63 -60.000 10.0 3 +EJK sp3_sp3_10 C4 C5 C6 O6 180.000 10.0 3 +EJK sp3_sp3_11 C4 C5 C6 H61 -60.000 10.0 3 +EJK sp3_sp3_12 C4 C5 C6 H62 60.000 10.0 3 +EJK sp3_sp3_13 O5 C5 C6 O6 60.000 10.0 3 +EJK sp3_sp3_14 O5 C5 C6 H61 180.000 10.0 3 +EJK sp3_sp3_15 O5 C5 C6 H62 -60.000 10.0 3 +EJK sp3_sp3_16 H5 C5 C6 O6 -60.000 10.0 3 +EJK sp3_sp3_17 H5 C5 C6 H61 60.000 10.0 3 +EJK sp3_sp3_18 H5 C5 C6 H62 180.000 10.0 3 +EJK sp3_sp3_19 C3 C2 O2 H22 180.000 10.0 3 +EJK sp3_sp3_20 C1 C2 O2 H22 60.000 10.0 3 +EJK sp3_sp3_21 H21 C2 O2 H22 -60.000 10.0 3 +EJK sp2_sp3_1 C2 C1 O1 CAA 180.000 20.0 3 +EJK sp2_sp3_2 O5 C1 O1 CAA -60.000 20.0 3 +EJK sp2_sp3_3 H1 C1 O1 CAA 60.000 20.0 3 +EJK sp2_sp2_1 CAF CAA O1 C1 180.000 5.0 2 +EJK sp2_sp2_2 CAB CAA O1 C1 0.000 5.0 2 +EJK const_40 CAF CAA CAB CAC 0.000 0.0 1 +EJK const_41 CAF CAA CAB HAB 180.000 0.0 1 +EJK const_42 O1 CAA CAB CAC 180.000 0.0 1 +EJK const_43 O1 CAA CAB HAB 0.000 0.0 1 +EJK sp2_sp2_3 CAE CAD CAG CAL 180.000 5.0 2 +EJK sp2_sp2_4 CAE CAD CAG CAH 0.000 5.0 2 +EJK sp2_sp2_5 CAC CAD CAG CAL 0.000 5.0 2 +EJK sp2_sp2_6 CAC CAD CAG CAH 180.000 5.0 2 +EJK const_44 CAL CAG CAH CAI 0.000 0.0 1 +EJK const_45 CAL CAG CAH FAH 180.000 0.0 1 +EJK const_46 CAD CAG CAH CAI 180.000 0.0 1 +EJK const_47 CAD CAG CAH FAH 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -313,58 +364,85 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -EJK chir_1 C4 O4 C5 C3 positive -EJK chir_2 C5 O5 C4 C6 negative -EJK chir_3 C3 O3 C2 C4 positive -EJK chir_4 C1 O1 O5 C2 negative -EJK chir_5 C2 O2 C1 C3 positive +EJK chir_1 C4 O4 C5 C3 positive +EJK chir_2 C5 O5 C4 C6 negative +EJK chir_3 C3 O3 C2 C4 positive +EJK chir_4 C1 O1 O5 C2 negative +EJK chir_5 C2 O2 C1 C3 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -EJK plan-1 CAA 0.020 -EJK plan-1 CAB 0.020 -EJK plan-1 CAC 0.020 -EJK plan-1 CAD 0.020 -EJK plan-1 CAE 0.020 -EJK plan-1 CAF 0.020 -EJK plan-1 CAG 0.020 -EJK plan-1 CL1 0.020 -EJK plan-1 HAB 0.020 -EJK plan-1 HAC 0.020 -EJK plan-1 HAE 0.020 -EJK plan-1 O1 0.020 -EJK plan-2 CAD 0.020 -EJK plan-2 CAG 0.020 -EJK plan-2 CAH 0.020 -EJK plan-2 CAI 0.020 -EJK plan-2 CAJ 0.020 -EJK plan-2 CAK 0.020 -EJK plan-2 CAL 0.020 -EJK plan-2 CBE 0.020 -EJK plan-2 FAH 0.020 -EJK plan-2 FAI 0.020 -EJK plan-2 FAK 0.020 -EJK plan-2 FAL 0.020 +EJK plan-1 CAA 0.020 +EJK plan-1 CAB 0.020 +EJK plan-1 CAC 0.020 +EJK plan-1 CAD 0.020 +EJK plan-1 CAE 0.020 +EJK plan-1 CAF 0.020 +EJK plan-1 CAG 0.020 +EJK plan-1 CL1 0.020 +EJK plan-1 HAB 0.020 +EJK plan-1 HAC 0.020 +EJK plan-1 HAE 0.020 +EJK plan-1 O1 0.020 +EJK plan-2 CAD 0.020 +EJK plan-2 CAG 0.020 +EJK plan-2 CAH 0.020 +EJK plan-2 CAI 0.020 +EJK plan-2 CAJ 0.020 +EJK plan-2 CAK 0.020 +EJK plan-2 CAL 0.020 +EJK plan-2 CBE 0.020 +EJK plan-2 FAH 0.020 +EJK plan-2 FAI 0.020 +EJK plan-2 FAK 0.020 +EJK plan-2 FAL 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +EJK ring-1 C4 NO +EJK ring-1 C5 NO +EJK ring-1 C3 NO +EJK ring-1 C1 NO +EJK ring-1 C2 NO +EJK ring-1 O5 NO +EJK ring-2 CAA YES +EJK ring-2 CAB YES +EJK ring-2 CAC YES +EJK ring-2 CAD YES +EJK ring-2 CAE YES +EJK ring-2 CAF YES +EJK ring-3 CAG YES +EJK ring-3 CAH YES +EJK ring-3 CAI YES +EJK ring-3 CAJ YES +EJK ring-3 CAK YES +EJK ring-3 CAL YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -EJK InChI InChI 1.03 InChI=1S/C19H14ClF4NO6/c20-8-3-6(11-14(23)12(21)7(4-25)13(22)15(11)24)1-2-9(8)30-19-18(29)17(28)16(27)10(5-26)31-19/h1-3,10,16-19,26-29H,5H2/t10-,16-,17+,18+,19+/m1/s1 -EJK InChIKey InChI 1.03 TVTALLJBZDAPSI-LCWWKBHCSA-N -EJK SMILES_CANONICAL CACTVS 3.385 OC[C@H]1O[C@H](Oc2ccc(cc2Cl)c3c(F)c(F)c(C#N)c(F)c3F)[C@@H](O)[C@@H](O)[C@@H]1O -EJK SMILES CACTVS 3.385 OC[CH]1O[CH](Oc2ccc(cc2Cl)c3c(F)c(F)c(C#N)c(F)c3F)[CH](O)[CH](O)[CH]1O -EJK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc(c(cc1c2c(c(c(c(c2F)F)C#N)F)F)Cl)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O -EJK SMILES "OpenEye OEToolkits" 2.0.6 c1cc(c(cc1c2c(c(c(c(c2F)F)C#N)F)F)Cl)OC3C(C(C(C(O3)CO)O)O)O +EJK InChI InChI 1.03 "InChI=1S/C19H14ClF4NO6/c20-8-3-6(11-14(23)12(21)7(4-25)13(22)15(11)24)1-2-9(8)30-19-18(29)17(28)16(27)10(5-26)31-19/h1-3,10,16-19,26-29H,5H2/t10-,16-,17+,18+,19+/m1/s1" +EJK InChIKey InChI 1.03 TVTALLJBZDAPSI-LCWWKBHCSA-N +EJK SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H](Oc2ccc(cc2Cl)c3c(F)c(F)c(C#N)c(F)c3F)[C@@H](O)[C@@H](O)[C@@H]1O" +EJK SMILES CACTVS 3.385 "OC[CH]1O[CH](Oc2ccc(cc2Cl)c3c(F)c(F)c(C#N)c(F)c3F)[CH](O)[CH](O)[CH]1O" +EJK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1c2c(c(c(c(c2F)F)C#N)F)F)Cl)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O" +EJK SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1c2c(c(c(c(c2F)F)C#N)F)F)Cl)OC3C(C(C(C(O3)CO)O)O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -EJK acedrg 243 "dictionary generator" -EJK acedrg_database 11 "data source" -EJK rdkit 2017.03.2 "Chemoinformatics tool" -EJK refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +EJK acedrg 326 "dictionary generator" +EJK acedrg_database 12 "data source" +EJK rdkit 2023.03.3 "Chemoinformatics tool" +EJK servalcat 0.4.120 'optimization tool' diff --git a/e/EJP.cif b/e/EJP.cif index 226f950c4..18c05402b 100644 --- a/e/EJP.cif +++ b/e/EJP.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,139 +7,199 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -EJP EJP (3S)-3-(2-benzyl-3-chloro-7-oxo-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile NON-POLYMER 53 33 . -# +EJP EJP "(3S)-3-(2-benzyl-3-chloro-7-oxo-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile" NON-POLYMER 53 33 . + data_comp_EJP -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -EJP N1 N NSP 0 1.944 -7.056 11.590 -EJP N3 N NR5 0 12.523 0.409 7.410 -EJP C4 C CR16 0 15.173 -1.284 4.348 -EJP C5 C CR16 0 4.203 -4.754 12.921 -EJP C6 C CR16 0 15.721 0.727 6.160 -EJP C7 C CR16 0 14.137 -0.560 4.924 -EJP C8 C CR16 0 5.327 -3.967 13.054 -EJP C10 C CR6 0 4.063 -5.580 11.816 -EJP C13 C CR6 0 6.351 -3.995 12.074 -EJP C15 C CR56 0 10.886 -0.837 8.135 -EJP C17 C CR6 0 9.676 -1.586 8.330 -EJP C20 C CH2 0 10.880 -2.694 10.181 -EJP C21 C CH2 0 8.445 -4.452 10.012 -EJP C22 C CH1 0 8.382 -2.929 9.957 -EJP C24 C CH2 0 13.270 1.230 6.458 -EJP C1 C CSP 0 2.886 -6.402 11.675 -EJP C2 C CR16 0 16.482 -1.002 4.680 -EJP C3 C CR16 0 16.757 0.003 5.584 -EJP C9 C CR16 0 5.052 -5.627 10.834 -EJP C11 C CR56 0 11.844 -0.741 9.132 -EJP C12 C CR6 0 14.401 0.457 5.829 -EJP C14 C CR6 0 6.198 -4.856 10.954 -EJP C16 C CR5 0 12.864 0.030 8.651 -EJP C18 C C 0 8.061 -2.335 11.331 -EJP C19 C CH2 0 11.681 -1.437 10.445 -EJP C23 C CH3 0 8.018 -3.015 13.650 -EJP N2 N NRD5 0 11.314 -0.120 7.076 -EJP N4 N N 0 7.508 -3.154 12.278 -EJP N5 N NR6 0 9.648 -2.361 9.438 -EJP O1 O O 0 8.714 -1.469 7.571 -EJP O2 O O 0 8.269 -1.144 11.556 -EJP O3 O O2 0 7.100 -4.959 9.924 -EJP CL1 CL CL 0 14.315 0.488 9.416 -EJP H1 H H 0 14.981 -1.970 3.730 -EJP H2 H H 0 3.534 -4.725 13.582 -EJP H3 H H 0 15.918 1.413 6.778 -EJP H4 H H 0 13.243 -0.759 4.693 -EJP H5 H H 0 5.417 -3.409 13.805 -EJP H6 H H 0 10.659 -3.128 11.042 -EJP H7 H H 0 11.424 -3.321 9.641 -EJP H8 H H 0 8.877 -4.750 10.839 -EJP H9 H H 0 8.973 -4.781 9.255 -EJP H10 H H 0 7.636 -2.690 9.356 -EJP H11 H H 0 13.628 2.013 6.922 -EJP H12 H H 0 12.664 1.544 5.757 -EJP H13 H H 0 17.186 -1.493 4.288 -EJP H14 H H 0 17.652 0.199 5.813 -EJP H15 H H 0 4.948 -6.189 10.089 -EJP H16 H H 0 12.551 -1.665 10.819 -EJP H17 H H 0 11.208 -0.865 11.076 -EJP H18 H H 0 7.938 -3.861 14.118 -EJP H19 H H 0 7.506 -2.338 14.120 -EJP H20 H H 0 8.953 -2.752 13.630 +EJP N1 N1 N NSP 0 2.605 -7.034 10.040 +EJP N3 N2 N NH0 0 12.419 0.500 7.694 +EJP C4 C1 C CR16 0 13.607 -0.371 3.443 +EJP C5 C2 C CR16 0 4.165 -4.496 11.833 +EJP C6 C3 C CR16 0 14.937 0.866 5.513 +EJP C7 C4 C CR16 0 12.894 0.210 4.480 +EJP C8 C5 C CR16 0 5.170 -3.720 12.383 +EJP C10 C6 C CR6 0 4.477 -5.592 11.083 +EJP C13 C7 C CR6 0 6.521 -4.061 12.249 +EJP C15 C8 C CR56 0 11.169 -0.972 8.761 +EJP C17 C9 C CR6 0 10.117 -1.830 9.193 +EJP C20 C10 C CH2 0 11.745 -2.900 10.748 +EJP C21 C11 C CH2 0 9.368 -4.883 11.294 +EJP C22 C12 C CH1 0 9.217 -3.406 10.917 +EJP C24 C13 C CH2 0 12.777 1.468 6.655 +EJP C1 C14 C CSP 0 3.433 -6.396 10.502 +EJP C2 C15 C CR16 0 14.981 -0.332 3.443 +EJP C3 C16 C CR16 0 15.647 0.285 4.474 +EJP C9 C17 C CR16 0 5.774 -5.943 10.884 +EJP C11 C18 C CR56 0 12.351 -0.848 9.433 +EJP C12 C19 C CR6 0 13.553 0.837 5.524 +EJP C14 C20 C CR6 0 6.811 -5.168 11.385 +EJP C16 C21 C CR5 0 13.135 0.082 8.751 +EJP C18 C22 C C 0 8.717 -2.743 12.195 +EJP C19 C23 C CH2 0 12.606 -1.636 10.680 +EJP C23 C24 C CH3 0 7.377 -2.758 14.210 +EJP N2 N3 N N20 0 11.208 -0.114 7.673 +EJP N4 N4 N NH0 0 7.538 -3.192 12.804 +EJP N5 N5 N NH0 0 10.358 -2.696 10.289 +EJP O1 O1 O O 0 9.040 -1.737 8.581 +EJP O2 O2 O O 0 9.341 -1.776 12.646 +EJP O3 O3 O O 0 8.107 -5.592 11.178 +EJP CL1 CL1 CL CL 0 14.711 0.625 9.130 +EJP H1 H1 H H 0 13.147 -0.794 2.736 +EJP H2 H2 H H 0 3.262 -4.259 11.975 +EJP H3 H3 H H 0 15.402 1.289 6.217 +EJP H4 H4 H H 0 11.951 0.180 4.474 +EJP H5 H5 H H 0 4.934 -2.973 12.898 +EJP H6 H6 H H 0 12.159 -3.598 10.193 +EJP H7 H7 H H 0 11.741 -3.218 11.678 +EJP H8 H8 H H 0 9.709 -4.960 12.212 +EJP H9 H9 H H 0 10.024 -5.302 10.696 +EJP H10 H10 H H 0 8.477 -3.362 10.268 +EJP H11 H11 H H 0 11.958 1.872 6.301 +EJP H12 H12 H H 0 13.312 2.183 7.059 +EJP H13 H13 H H 0 15.465 -0.729 2.736 +EJP H14 H14 H H 0 16.591 0.313 4.476 +EJP H15 H15 H H 0 5.980 -6.699 10.355 +EJP H16 H16 H H 0 12.420 -1.080 11.453 +EJP H17 H17 H H 0 13.543 -1.886 10.712 +EJP H18 H18 H H 0 6.676 -3.272 14.648 +EJP H19 H19 H H 0 7.148 -1.813 14.236 +EJP H20 H20 H H 0 8.205 -2.905 14.700 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +EJP N1 N(CC[6a]) +EJP N3 N[5a](C[5a]C[5a,6]Cl)(N[5a]C[5a,6])(CC[6a]HH){1|C<3>,1|C<4>} +EJP C4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +EJP C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +EJP C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +EJP C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +EJP C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|O<2>} +EJP C10 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|H<1>,1|O<2>} +EJP C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NCC){1|C<3>,2|H<1>} +EJP C15 C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(C[6]N[6]O){1|Cl<1>,2|H<1>,3|C<4>} +EJP C17 C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]C)(O){1|C<3>,1|C<4>,1|N<3>,2|H<1>} +EJP C20 C[6](C[6]C[5a,6]HH)(N[6]C[6]C)(H)2{1|O<1>,2|C<3>} +EJP C21 C(CN[6]CH)(OC[6a])(H)2 +EJP C22 C(N[6]C[6]2)(CHHO)(CNO)(H) +EJP C24 C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2 +EJP C1 C(C[6a]C[6a]2)(N) +EJP C2 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +EJP C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +EJP C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +EJP C11 C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]Cl)(C[6]C[6]HH){1|C<4>,1|N<3>,1|O<1>,2|H<1>} +EJP C12 C[6a](C[6a]C[6a]H)2(CN[5a]HH){1|C<3>,2|H<1>} +EJP C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(OC){1|C<2>,1|C<3>,1|H<1>} +EJP C16 C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(Cl){1|C<3>,1|C<4>,2|H<1>} +EJP C18 C(CN[6]CH)(NC[6a]C)(O) +EJP C19 C[6](C[5a,6]C[5a,6]C[5a])(C[6]N[6]HH)(H)2{1|Cl<1>,1|C<3>,1|C<4>,1|N<2>,1|N<3>} +EJP C23 C(NC[6a]C)(H)3 +EJP N2 N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C){1|Cl<1>,1|C<4>,1|N<3>,1|O<1>} +EJP N4 N(C[6a]C[6a]2)(CH3)(CCO) +EJP N5 N[6](C[6]C[5a,6]O)(C[6]C[6]HH)(CCCH){1|C<3>,1|N<2>,2|H<1>} +EJP O1 O(C[6]C[5a,6]N[6]) +EJP O2 O(CCN) +EJP O3 O(C[6a]C[6a]2)(CCHH) +EJP CL1 Cl(C[5a]C[5a,6]N[5a]) +EJP H1 H(C[6a]C[6a]2) +EJP H2 H(C[6a]C[6a]2) +EJP H3 H(C[6a]C[6a]2) +EJP H4 H(C[6a]C[6a]2) +EJP H5 H(C[6a]C[6a]2) +EJP H6 H(C[6]C[6]N[6]H) +EJP H7 H(C[6]C[6]N[6]H) +EJP H8 H(CCHO) +EJP H9 H(CCHO) +EJP H10 H(CN[6]CC) +EJP H11 H(CC[6a]N[5a]H) +EJP H12 H(CC[6a]N[5a]H) +EJP H13 H(C[6a]C[6a]2) +EJP H14 H(C[6a]C[6a]2) +EJP H15 H(C[6a]C[6a]2) +EJP H16 H(C[6]C[5a,6]C[6]H) +EJP H17 H(C[6]C[5a,6]C[6]H) +EJP H18 H(CHHN) +EJP H19 H(CHHN) +EJP H20 H(CHHN) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -EJP C4 C2 DOUBLE y 1.374 0.0127 1.374 0.0127 -EJP C4 C7 SINGLE y 1.386 0.0100 1.386 0.0100 -EJP C2 C3 SINGLE y 1.374 0.0127 1.374 0.0127 -EJP C7 C12 DOUBLE y 1.383 0.0100 1.383 0.0100 -EJP C6 C3 DOUBLE y 1.386 0.0100 1.386 0.0100 -EJP C6 C12 SINGLE y 1.383 0.0100 1.383 0.0100 -EJP C24 C12 SINGLE n 1.508 0.0100 1.508 0.0100 -EJP N3 C24 SINGLE n 1.463 0.0100 1.463 0.0100 -EJP N3 N2 SINGLE y 1.359 0.0100 1.359 0.0100 -EJP C15 N2 DOUBLE y 1.345 0.0200 1.345 0.0200 -EJP N3 C16 SINGLE y 1.343 0.0100 1.343 0.0100 -EJP C17 O1 DOUBLE n 1.228 0.0150 1.228 0.0150 -EJP C15 C17 SINGLE n 1.412 0.0200 1.412 0.0200 -EJP C15 C11 SINGLE y 1.380 0.0200 1.380 0.0200 -EJP C16 CL1 SINGLE n 1.703 0.0100 1.703 0.0100 -EJP C11 C16 DOUBLE y 1.375 0.0191 1.375 0.0191 -EJP C17 N5 SINGLE n 1.304 0.0200 1.304 0.0200 -EJP N1 C1 TRIPLE n 1.149 0.0200 1.149 0.0200 -EJP C11 C19 SINGLE n 1.497 0.0100 1.497 0.0100 -EJP C10 C1 SINGLE n 1.442 0.0100 1.442 0.0100 -EJP C20 N5 SINGLE n 1.469 0.0100 1.469 0.0100 -EJP C22 N5 SINGLE n 1.468 0.0130 1.468 0.0130 -EJP C21 C22 SINGLE n 1.525 0.0121 1.525 0.0121 -EJP C21 O3 SINGLE n 1.441 0.0125 1.441 0.0125 -EJP C20 C19 SINGLE n 1.514 0.0149 1.514 0.0149 -EJP C10 C9 SINGLE y 1.393 0.0100 1.393 0.0100 -EJP C9 C14 DOUBLE y 1.381 0.0100 1.381 0.0100 -EJP C5 C10 DOUBLE y 1.387 0.0100 1.387 0.0100 -EJP C22 C18 SINGLE n 1.530 0.0110 1.530 0.0110 -EJP C14 O3 SINGLE n 1.367 0.0100 1.367 0.0100 -EJP C5 C8 SINGLE y 1.377 0.0100 1.377 0.0100 -EJP C13 C14 SINGLE y 1.406 0.0100 1.406 0.0100 -EJP C8 C13 DOUBLE y 1.398 0.0146 1.398 0.0146 -EJP C13 N4 SINGLE n 1.435 0.0100 1.435 0.0100 -EJP C18 N4 SINGLE n 1.363 0.0133 1.363 0.0133 -EJP C18 O2 DOUBLE n 1.229 0.0107 1.229 0.0107 -EJP C23 N4 SINGLE n 1.466 0.0100 1.466 0.0100 -EJP C4 H1 SINGLE n 1.082 0.0130 0.944 0.0175 -EJP C5 H2 SINGLE n 1.082 0.0130 0.941 0.0168 -EJP C6 H3 SINGLE n 1.082 0.0130 0.944 0.0174 -EJP C7 H4 SINGLE n 1.082 0.0130 0.944 0.0174 -EJP C8 H5 SINGLE n 1.082 0.0130 0.942 0.0186 -EJP C20 H6 SINGLE n 1.089 0.0100 0.990 0.0153 -EJP C20 H7 SINGLE n 1.089 0.0100 0.990 0.0153 -EJP C21 H8 SINGLE n 1.089 0.0100 0.980 0.0143 -EJP C21 H9 SINGLE n 1.089 0.0100 0.980 0.0143 -EJP C22 H10 SINGLE n 1.089 0.0100 0.988 0.0164 -EJP C24 H11 SINGLE n 1.089 0.0100 0.978 0.0118 -EJP C24 H12 SINGLE n 1.089 0.0100 0.978 0.0118 -EJP C2 H13 SINGLE n 1.082 0.0130 0.944 0.0161 -EJP C3 H14 SINGLE n 1.082 0.0130 0.944 0.0175 -EJP C9 H15 SINGLE n 1.082 0.0130 0.940 0.0117 -EJP C19 H16 SINGLE n 1.089 0.0100 0.974 0.0100 -EJP C19 H17 SINGLE n 1.089 0.0100 0.974 0.0100 -EJP C23 H18 SINGLE n 1.089 0.0100 0.970 0.0149 -EJP C23 H19 SINGLE n 1.089 0.0100 0.970 0.0149 -EJP C23 H20 SINGLE n 1.089 0.0100 0.970 0.0149 +EJP C4 C2 DOUBLE y 1.375 0.0155 1.375 0.0155 +EJP C4 C7 SINGLE y 1.386 0.0131 1.386 0.0131 +EJP C2 C3 SINGLE y 1.375 0.0155 1.375 0.0155 +EJP C7 C12 DOUBLE y 1.384 0.0100 1.384 0.0100 +EJP C6 C3 DOUBLE y 1.386 0.0131 1.386 0.0131 +EJP C6 C12 SINGLE y 1.384 0.0100 1.384 0.0100 +EJP C24 C12 SINGLE n 1.508 0.0100 1.508 0.0100 +EJP N3 C24 SINGLE n 1.464 0.0100 1.464 0.0100 +EJP N3 N2 SINGLE y 1.355 0.0100 1.355 0.0100 +EJP C15 N2 DOUBLE y 1.384 0.0200 1.384 0.0200 +EJP N3 C16 SINGLE y 1.342 0.0100 1.342 0.0100 +EJP C17 O1 DOUBLE n 1.236 0.0157 1.236 0.0157 +EJP C15 C17 SINGLE n 1.420 0.0200 1.420 0.0200 +EJP C15 C11 SINGLE y 1.380 0.0182 1.380 0.0182 +EJP C16 CL1 SINGLE n 1.710 0.0124 1.710 0.0124 +EJP C11 C16 DOUBLE y 1.402 0.0200 1.402 0.0200 +EJP C17 N5 SINGLE n 1.366 0.0200 1.366 0.0200 +EJP N1 C1 TRIPLE n 1.143 0.0104 1.143 0.0104 +EJP C11 C19 SINGLE n 1.496 0.0100 1.496 0.0100 +EJP C10 C1 SINGLE n 1.440 0.0100 1.440 0.0100 +EJP C20 N5 SINGLE n 1.462 0.0100 1.462 0.0100 +EJP C22 N5 SINGLE n 1.466 0.0100 1.466 0.0100 +EJP C21 C22 SINGLE n 1.526 0.0107 1.526 0.0107 +EJP C21 O3 SINGLE n 1.437 0.0193 1.437 0.0193 +EJP C20 C19 SINGLE n 1.527 0.0100 1.527 0.0100 +EJP C10 C9 SINGLE y 1.374 0.0181 1.374 0.0181 +EJP C9 C14 DOUBLE y 1.386 0.0100 1.386 0.0100 +EJP C5 C10 DOUBLE y 1.373 0.0116 1.373 0.0116 +EJP C22 C18 SINGLE n 1.516 0.0159 1.516 0.0159 +EJP C14 O3 SINGLE n 1.369 0.0100 1.369 0.0100 +EJP C5 C8 SINGLE y 1.387 0.0100 1.387 0.0100 +EJP C13 C14 SINGLE y 1.397 0.0151 1.397 0.0151 +EJP C8 C13 DOUBLE y 1.389 0.0100 1.389 0.0100 +EJP C13 N4 SINGLE n 1.431 0.0100 1.431 0.0100 +EJP C18 N4 SINGLE n 1.357 0.0188 1.357 0.0188 +EJP C18 O2 DOUBLE n 1.231 0.0116 1.231 0.0116 +EJP C23 N4 SINGLE n 1.466 0.0110 1.466 0.0110 +EJP C4 H1 SINGLE n 1.085 0.0150 0.944 0.0180 +EJP C5 H2 SINGLE n 1.085 0.0150 0.944 0.0152 +EJP C6 H3 SINGLE n 1.085 0.0150 0.944 0.0143 +EJP C7 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +EJP C8 H5 SINGLE n 1.085 0.0150 0.937 0.0114 +EJP C20 H6 SINGLE n 1.092 0.0100 0.983 0.0110 +EJP C20 H7 SINGLE n 1.092 0.0100 0.983 0.0110 +EJP C21 H8 SINGLE n 1.092 0.0100 0.981 0.0137 +EJP C21 H9 SINGLE n 1.092 0.0100 0.981 0.0137 +EJP C22 H10 SINGLE n 1.092 0.0100 0.989 0.0195 +EJP C24 H11 SINGLE n 1.092 0.0100 0.979 0.0121 +EJP C24 H12 SINGLE n 1.092 0.0100 0.979 0.0121 +EJP C2 H13 SINGLE n 1.085 0.0150 0.944 0.0170 +EJP C3 H14 SINGLE n 1.085 0.0150 0.944 0.0180 +EJP C9 H15 SINGLE n 1.085 0.0150 0.945 0.0112 +EJP C19 H16 SINGLE n 1.092 0.0100 0.970 0.0100 +EJP C19 H17 SINGLE n 1.092 0.0100 0.970 0.0100 +EJP C23 H18 SINGLE n 1.092 0.0100 0.973 0.0155 +EJP C23 H19 SINGLE n 1.092 0.0100 0.973 0.0155 +EJP C23 H20 SINGLE n 1.092 0.0100 0.973 0.0155 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -148,105 +207,106 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -EJP C24 N3 N2 120.592 1.50 -EJP C24 N3 C16 129.521 1.50 -EJP N2 N3 C16 109.887 1.50 -EJP C2 C4 C7 120.162 1.50 -EJP C2 C4 H1 119.964 1.50 -EJP C7 C4 H1 119.873 1.50 -EJP C10 C5 C8 119.963 1.50 -EJP C10 C5 H2 120.400 1.50 -EJP C8 C5 H2 119.638 1.50 -EJP C3 C6 C12 120.590 1.50 -EJP C3 C6 H3 119.708 1.50 -EJP C12 C6 H3 119.702 1.50 -EJP C4 C7 C12 120.590 1.50 -EJP C4 C7 H4 119.708 1.50 -EJP C12 C7 H4 119.702 1.50 -EJP C5 C8 C13 119.850 1.50 -EJP C5 C8 H5 120.498 1.50 -EJP C13 C8 H5 119.652 1.50 -EJP C1 C10 C9 119.021 1.50 -EJP C1 C10 C5 119.948 1.50 -EJP C9 C10 C5 121.031 1.50 -EJP C14 C13 C8 120.370 1.59 -EJP C14 C13 N4 119.721 1.50 -EJP C8 C13 N4 119.908 1.50 -EJP N2 C15 C17 131.134 3.00 -EJP N2 C15 C11 108.609 2.33 -EJP C17 C15 C11 120.256 3.00 -EJP O1 C17 C15 123.750 1.58 -EJP O1 C17 N5 122.638 1.50 -EJP C15 C17 N5 113.612 2.30 -EJP N5 C20 C19 110.160 1.50 -EJP N5 C20 H6 109.161 1.50 -EJP N5 C20 H7 109.161 1.50 -EJP C19 C20 H6 109.417 1.50 -EJP C19 C20 H7 109.417 1.50 -EJP H6 C20 H7 108.732 1.61 -EJP C22 C21 O3 107.754 2.90 -EJP C22 C21 H8 109.301 1.50 -EJP C22 C21 H9 109.301 1.50 -EJP O3 C21 H8 109.991 1.50 -EJP O3 C21 H9 109.991 1.50 -EJP H8 C21 H9 108.319 1.50 -EJP N5 C22 C21 111.875 1.74 -EJP N5 C22 C18 112.097 1.90 -EJP N5 C22 H10 109.204 1.50 -EJP C21 C22 C18 111.511 2.91 -EJP C21 C22 H10 107.651 1.50 -EJP C18 C22 H10 107.903 1.50 -EJP C12 C24 N3 112.489 1.50 -EJP C12 C24 H11 109.138 1.50 -EJP C12 C24 H12 109.138 1.50 -EJP N3 C24 H11 108.941 1.50 -EJP N3 C24 H12 108.941 1.50 -EJP H11 C24 H12 107.929 1.50 -EJP N1 C1 C10 177.968 1.50 -EJP C4 C2 C3 119.880 1.50 -EJP C4 C2 H13 120.060 1.50 -EJP C3 C2 H13 120.060 1.50 -EJP C2 C3 C6 120.162 1.50 -EJP C2 C3 H14 119.964 1.50 -EJP C6 C3 H14 119.873 1.50 -EJP C10 C9 C14 119.888 1.50 -EJP C10 C9 H15 120.307 1.50 -EJP C14 C9 H15 119.805 1.50 -EJP C15 C11 C16 107.264 1.55 -EJP C15 C11 C19 123.011 2.35 -EJP C16 C11 C19 129.726 2.42 -EJP C7 C12 C6 118.616 1.50 -EJP C7 C12 C24 120.692 1.50 -EJP C6 C12 C24 120.692 1.50 -EJP C9 C14 O3 123.263 3.00 -EJP C9 C14 C13 118.897 1.50 -EJP O3 C14 C13 117.840 1.50 -EJP N3 C16 CL1 123.664 1.50 -EJP N3 C16 C11 107.518 1.64 -EJP CL1 C16 C11 128.818 2.12 -EJP C22 C18 N4 116.478 1.98 -EJP C22 C18 O2 121.252 1.50 -EJP N4 C18 O2 122.270 1.50 -EJP C11 C19 C20 109.469 2.28 -EJP C11 C19 H16 109.627 1.50 -EJP C11 C19 H17 109.627 1.50 -EJP C20 C19 H16 109.463 1.50 -EJP C20 C19 H17 109.463 1.50 -EJP H16 C19 H17 108.071 1.50 -EJP N4 C23 H18 109.578 1.50 -EJP N4 C23 H19 109.578 1.50 -EJP N4 C23 H20 109.578 1.50 -EJP H18 C23 H19 109.352 1.56 -EJP H18 C23 H20 109.352 1.56 -EJP H19 C23 H20 109.352 1.56 -EJP N3 N2 C15 106.722 1.50 -EJP C13 N4 C18 123.391 1.50 -EJP C13 N4 C23 118.078 1.50 -EJP C18 N4 C23 118.531 1.50 -EJP C17 N5 C20 122.542 2.23 -EJP C17 N5 C22 119.955 1.66 -EJP C20 N5 C22 117.503 1.78 -EJP C21 O3 C14 117.255 1.53 +EJP C24 N3 N2 120.934 1.57 +EJP C24 N3 C16 129.932 2.01 +EJP N2 N3 C16 109.134 1.76 +EJP C2 C4 C7 120.186 1.50 +EJP C2 C4 H1 119.962 1.50 +EJP C7 C4 H1 119.852 1.50 +EJP C10 C5 C8 120.805 1.50 +EJP C10 C5 H2 119.958 1.50 +EJP C8 C5 H2 119.237 1.50 +EJP C3 C6 C12 120.530 1.50 +EJP C3 C6 H3 119.742 1.50 +EJP C12 C6 H3 119.728 1.50 +EJP C4 C7 C12 120.530 1.50 +EJP C4 C7 H4 119.742 1.50 +EJP C12 C7 H4 119.728 1.50 +EJP C5 C8 C13 120.414 1.50 +EJP C5 C8 H5 120.180 1.50 +EJP C13 C8 H5 119.406 1.50 +EJP C1 C10 C9 118.755 1.50 +EJP C1 C10 C5 119.722 1.50 +EJP C9 C10 C5 121.523 1.50 +EJP C14 C13 C8 117.543 1.50 +EJP C14 C13 N4 121.070 1.50 +EJP C8 C13 N4 121.387 1.50 +EJP N2 C15 C17 127.580 3.00 +EJP N2 C15 C11 108.076 3.00 +EJP C17 C15 C11 124.344 2.22 +EJP O1 C17 C15 122.522 3.00 +EJP O1 C17 N5 122.704 2.12 +EJP C15 C17 N5 114.774 3.00 +EJP N5 C20 C19 111.938 1.50 +EJP N5 C20 H6 109.075 1.50 +EJP N5 C20 H7 109.075 1.50 +EJP C19 C20 H6 109.425 1.50 +EJP C19 C20 H7 109.425 1.50 +EJP H6 C20 H7 108.268 1.50 +EJP C22 C21 O3 109.800 1.50 +EJP C22 C21 H8 109.397 1.50 +EJP C22 C21 H9 109.397 1.50 +EJP O3 C21 H8 109.849 1.50 +EJP O3 C21 H9 109.849 1.50 +EJP H8 C21 H9 108.315 1.66 +EJP N5 C22 C21 111.899 3.00 +EJP N5 C22 C18 111.967 3.00 +EJP N5 C22 H10 107.071 1.50 +EJP C21 C22 C18 111.169 3.00 +EJP C21 C22 H10 107.516 1.50 +EJP C18 C22 H10 107.686 1.50 +EJP C12 C24 N3 112.465 1.50 +EJP C12 C24 H11 109.157 1.50 +EJP C12 C24 H12 109.157 1.50 +EJP N3 C24 H11 108.959 1.50 +EJP N3 C24 H12 108.959 1.50 +EJP H11 C24 H12 107.955 1.50 +EJP N1 C1 C10 180.000 3.00 +EJP C4 C2 C3 119.878 1.50 +EJP C4 C2 H13 120.061 1.50 +EJP C3 C2 H13 120.061 1.50 +EJP C2 C3 C6 120.186 1.50 +EJP C2 C3 H14 119.962 1.50 +EJP C6 C3 H14 119.852 1.50 +EJP C10 C9 C14 120.285 1.50 +EJP C10 C9 H15 120.210 1.50 +EJP C14 C9 H15 119.505 1.50 +EJP C15 C11 C16 109.797 3.00 +EJP C15 C11 C19 120.905 1.50 +EJP C16 C11 C19 129.298 3.00 +EJP C7 C12 C6 118.689 1.50 +EJP C7 C12 C24 120.656 1.62 +EJP C6 C12 C24 120.656 1.62 +EJP C9 C14 O3 124.599 1.73 +EJP C9 C14 C13 119.430 2.05 +EJP O3 C14 C13 115.971 1.50 +EJP N3 C16 CL1 124.570 1.71 +EJP N3 C16 C11 106.981 3.00 +EJP CL1 C16 C11 128.450 1.50 +EJP C22 C18 N4 116.806 3.00 +EJP C22 C18 O2 120.683 1.50 +EJP N4 C18 O2 122.510 1.87 +EJP C11 C19 C20 110.045 1.74 +EJP C11 C19 H16 109.564 1.50 +EJP C11 C19 H17 109.564 1.50 +EJP C20 C19 H16 109.575 1.50 +EJP C20 C19 H17 109.575 1.50 +EJP H16 C19 H17 108.203 1.50 +EJP N4 C23 H18 109.565 1.50 +EJP N4 C23 H19 109.565 1.50 +EJP N4 C23 H20 109.565 1.50 +EJP H18 C23 H19 109.349 2.63 +EJP H18 C23 H20 109.349 2.63 +EJP H19 C23 H20 109.349 2.63 +EJP N3 N2 C15 106.012 1.50 +EJP C13 N4 C18 123.485 3.00 +EJP C13 N4 C23 117.915 2.24 +EJP C18 N4 C23 118.600 2.11 +EJP C17 N5 C20 121.700 3.00 +EJP C17 N5 C22 120.363 3.00 +EJP C20 N5 C22 117.937 3.00 +EJP C21 O3 C14 117.353 2.02 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -257,39 +317,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -EJP sp2_sp2_8 O1 C17 N5 C22 0.000 5.0 2 -EJP sp3_sp3_1 C11 C19 C20 N5 -60.000 10.0 3 -EJP sp2_sp3_4 C22 N5 C20 C19 180.000 10.0 6 -EJP sp3_sp3_11 O3 C21 C22 C18 -60.000 10.0 3 -EJP sp3_sp3_19 C22 C21 O3 C14 180.000 10.0 3 -EJP sp2_sp3_32 N4 C18 C22 C21 120.000 10.0 6 -EJP sp2_sp3_25 C17 N5 C22 C21 150.000 10.0 6 -EJP sp2_sp3_14 C7 C12 C24 N3 -90.000 10.0 6 -EJP const_37 C4 C2 C3 C6 0.000 10.0 2 -EJP const_11 O3 C14 C9 C10 180.000 10.0 2 -EJP const_30 C15 C11 C16 CL1 180.000 10.0 2 -EJP sp2_sp3_7 C15 C11 C19 C20 0.000 10.0 6 -EJP sp2_sp3_20 N2 N3 C24 C12 -90.000 10.0 6 -EJP const_60 CL1 C16 N3 C24 0.000 10.0 2 -EJP const_22 C15 N2 N3 C24 180.000 10.0 2 -EJP sp2_sp2_9 C9 C14 O3 C21 180.000 5.0 2 -EJP sp2_sp2_16 C22 C18 N4 C23 0.000 5.0 2 -EJP sp2_sp3_40 C18 N4 C23 H18 180.000 10.0 6 -EJP const_33 C3 C2 C4 C7 0.000 10.0 2 -EJP const_53 C2 C4 C7 C12 0.000 10.0 2 -EJP const_61 C10 C5 C8 C13 0.000 10.0 2 -EJP const_sp2_sp2_3 C1 C10 C5 C8 180.000 5.0 2 -EJP const_41 C2 C3 C6 C12 0.000 10.0 2 -EJP const_47 C24 C12 C6 C3 180.000 10.0 2 -EJP const_51 C24 C12 C7 C4 180.000 10.0 2 -EJP const_19 N4 C13 C8 C5 180.000 10.0 2 -EJP other_tor_1 N1 C1 C10 C9 90.000 10.0 1 -EJP const_sp2_sp2_7 C1 C10 C9 C14 180.000 5.0 2 -EJP const_16 N4 C13 C14 O3 0.000 10.0 2 -EJP sp2_sp2_11 C14 C13 N4 C18 180.000 5.0 2 -EJP sp2_sp2_4 N2 C15 C17 O1 0.000 5.0 2 -EJP const_25 C16 C11 C15 N2 0.000 10.0 2 -EJP const_24 C17 C15 N2 N3 180.000 10.0 2 +EJP sp2_sp2_1 O1 C17 N5 C22 0.000 5.0 1 +EJP sp3_sp3_1 C11 C19 C20 N5 -60.000 10.0 3 +EJP sp2_sp3_1 C22 N5 C20 C19 180.000 20.0 6 +EJP sp3_sp3_2 O3 C21 C22 C18 -60.000 10.0 3 +EJP sp2_sp3_2 C22 C21 O3 C14 180.000 20.0 3 +EJP sp2_sp3_3 N4 C18 C22 C21 120.000 20.0 6 +EJP sp2_sp3_4 C17 N5 C22 C21 150.000 20.0 6 +EJP sp2_sp3_5 C7 C12 C24 N3 -90.000 20.0 6 +EJP const_0 C4 C2 C3 C6 0.000 0.0 1 +EJP const_1 O3 C14 C9 C10 180.000 0.0 1 +EJP const_2 C15 C11 C16 CL1 180.000 0.0 1 +EJP sp2_sp3_6 C15 C11 C19 C20 0.000 20.0 6 +EJP sp2_sp3_7 N2 N3 C24 C12 -90.000 20.0 6 +EJP const_3 CL1 C16 N3 C24 0.000 0.0 1 +EJP const_4 C15 N2 N3 C24 180.000 0.0 1 +EJP sp2_sp2_2 C9 C14 O3 C21 180.000 5.0 2 +EJP sp2_sp2_3 C22 C18 N4 C23 0.000 5.0 2 +EJP sp2_sp3_8 C18 N4 C23 H18 180.000 20.0 6 +EJP const_5 C3 C2 C4 C7 0.000 0.0 1 +EJP const_6 C2 C4 C7 C12 0.000 0.0 1 +EJP const_7 C10 C5 C8 C13 0.000 0.0 1 +EJP const_8 C1 C10 C5 C8 180.000 0.0 1 +EJP const_9 C2 C3 C6 C12 0.000 0.0 1 +EJP const_10 C24 C12 C6 C3 180.000 0.0 1 +EJP const_11 C24 C12 C7 C4 180.000 0.0 1 +EJP const_12 N4 C13 C8 C5 180.000 0.0 1 +EJP const_13 C1 C10 C9 C14 180.000 0.0 1 +EJP const_14 N4 C13 C14 O3 0.000 0.0 1 +EJP sp2_sp2_4 C14 C13 N4 C18 180.000 5.0 2 +EJP sp2_sp2_5 N2 C15 C17 O1 0.000 5.0 1 +EJP const_15 C16 C11 C15 N2 0.000 0.0 1 +EJP const_16 C17 C15 N2 N3 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -298,80 +358,112 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -EJP chir_1 C22 N5 C18 C21 positive +EJP chir_1 C22 N5 C18 C21 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -EJP plan-1 C12 0.020 -EJP plan-1 C2 0.020 -EJP plan-1 C24 0.020 -EJP plan-1 C3 0.020 -EJP plan-1 C4 0.020 -EJP plan-1 C6 0.020 -EJP plan-1 C7 0.020 -EJP plan-1 H1 0.020 -EJP plan-1 H13 0.020 -EJP plan-1 H14 0.020 -EJP plan-1 H3 0.020 -EJP plan-1 H4 0.020 -EJP plan-2 C1 0.020 -EJP plan-2 C10 0.020 -EJP plan-2 C13 0.020 -EJP plan-2 C14 0.020 -EJP plan-2 C5 0.020 -EJP plan-2 C8 0.020 -EJP plan-2 C9 0.020 -EJP plan-2 H15 0.020 -EJP plan-2 H2 0.020 -EJP plan-2 H5 0.020 -EJP plan-2 N4 0.020 -EJP plan-2 O3 0.020 -EJP plan-3 C11 0.020 -EJP plan-3 C15 0.020 -EJP plan-3 C16 0.020 -EJP plan-3 C17 0.020 -EJP plan-3 C19 0.020 -EJP plan-3 C24 0.020 -EJP plan-3 CL1 0.020 -EJP plan-3 N2 0.020 -EJP plan-3 N3 0.020 -EJP plan-4 C15 0.020 -EJP plan-4 C17 0.020 -EJP plan-4 N5 0.020 -EJP plan-4 O1 0.020 -EJP plan-5 C18 0.020 -EJP plan-5 C22 0.020 -EJP plan-5 N4 0.020 -EJP plan-5 O2 0.020 -EJP plan-6 C13 0.020 -EJP plan-6 C18 0.020 -EJP plan-6 C23 0.020 -EJP plan-6 N4 0.020 -EJP plan-7 C17 0.020 -EJP plan-7 C20 0.020 -EJP plan-7 C22 0.020 -EJP plan-7 N5 0.020 +EJP plan-1 C12 0.020 +EJP plan-1 C2 0.020 +EJP plan-1 C24 0.020 +EJP plan-1 C3 0.020 +EJP plan-1 C4 0.020 +EJP plan-1 C6 0.020 +EJP plan-1 C7 0.020 +EJP plan-1 H1 0.020 +EJP plan-1 H13 0.020 +EJP plan-1 H14 0.020 +EJP plan-1 H3 0.020 +EJP plan-1 H4 0.020 +EJP plan-2 C1 0.020 +EJP plan-2 C10 0.020 +EJP plan-2 C13 0.020 +EJP plan-2 C14 0.020 +EJP plan-2 C5 0.020 +EJP plan-2 C8 0.020 +EJP plan-2 C9 0.020 +EJP plan-2 H15 0.020 +EJP plan-2 H2 0.020 +EJP plan-2 H5 0.020 +EJP plan-2 N4 0.020 +EJP plan-2 O3 0.020 +EJP plan-3 C11 0.020 +EJP plan-3 C15 0.020 +EJP plan-3 C16 0.020 +EJP plan-3 C17 0.020 +EJP plan-3 C19 0.020 +EJP plan-3 C24 0.020 +EJP plan-3 CL1 0.020 +EJP plan-3 N2 0.020 +EJP plan-3 N3 0.020 +EJP plan-4 C15 0.020 +EJP plan-4 C17 0.020 +EJP plan-4 N5 0.020 +EJP plan-4 O1 0.020 +EJP plan-5 C18 0.020 +EJP plan-5 C22 0.020 +EJP plan-5 N4 0.020 +EJP plan-5 O2 0.020 +EJP plan-6 C13 0.020 +EJP plan-6 C18 0.020 +EJP plan-6 C23 0.020 +EJP plan-6 N4 0.020 +EJP plan-7 C17 0.020 +EJP plan-7 C20 0.020 +EJP plan-7 C22 0.020 +EJP plan-7 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +EJP ring-1 C15 NO +EJP ring-1 C17 NO +EJP ring-1 C20 NO +EJP ring-1 C11 NO +EJP ring-1 C19 NO +EJP ring-1 N5 NO +EJP ring-2 C4 YES +EJP ring-2 C6 YES +EJP ring-2 C7 YES +EJP ring-2 C2 YES +EJP ring-2 C3 YES +EJP ring-2 C12 YES +EJP ring-3 C5 YES +EJP ring-3 C8 YES +EJP ring-3 C10 YES +EJP ring-3 C13 YES +EJP ring-3 C9 YES +EJP ring-3 C14 YES +EJP ring-4 N3 YES +EJP ring-4 C15 YES +EJP ring-4 C11 YES +EJP ring-4 C16 YES +EJP ring-4 N2 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -EJP SMILES ACDLabs 12.01 N#Cc2ccc1N(C(C(COc1c2)N3C(c5c(CC3)c(n(Cc4ccccc4)n5)Cl)=O)=O)C -EJP InChI InChI 1.03 InChI=1S/C24H20ClN5O3/c1-28-18-8-7-16(12-26)11-20(18)33-14-19(23(28)31)29-10-9-17-21(24(29)32)27-30(22(17)25)13-15-5-3-2-4-6-15/h2-8,11,19H,9-10,13-14H2,1H3/t19-/m0/s1 -EJP InChIKey InChI 1.03 JWKONLKXWPCOJF-IBGZPJMESA-N -EJP SMILES_CANONICAL CACTVS 3.385 CN1C(=O)[C@H](COc2cc(ccc12)C#N)N3CCc4c(Cl)n(Cc5ccccc5)nc4C3=O -EJP SMILES CACTVS 3.385 CN1C(=O)[CH](COc2cc(ccc12)C#N)N3CCc4c(Cl)n(Cc5ccccc5)nc4C3=O -EJP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CN1c2ccc(cc2OC[C@@H](C1=O)N3CCc4c(nn(c4Cl)Cc5ccccc5)C3=O)C#N -EJP SMILES "OpenEye OEToolkits" 2.0.6 CN1c2ccc(cc2OCC(C1=O)N3CCc4c(nn(c4Cl)Cc5ccccc5)C3=O)C#N +EJP SMILES ACDLabs 12.01 "N#Cc2ccc1N(C(C(COc1c2)N3C(c5c(CC3)c(n(Cc4ccccc4)n5)Cl)=O)=O)C" +EJP InChI InChI 1.03 "InChI=1S/C24H20ClN5O3/c1-28-18-8-7-16(12-26)11-20(18)33-14-19(23(28)31)29-10-9-17-21(24(29)32)27-30(22(17)25)13-15-5-3-2-4-6-15/h2-8,11,19H,9-10,13-14H2,1H3/t19-/m0/s1" +EJP InChIKey InChI 1.03 JWKONLKXWPCOJF-IBGZPJMESA-N +EJP SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)[C@H](COc2cc(ccc12)C#N)N3CCc4c(Cl)n(Cc5ccccc5)nc4C3=O" +EJP SMILES CACTVS 3.385 "CN1C(=O)[CH](COc2cc(ccc12)C#N)N3CCc4c(Cl)n(Cc5ccccc5)nc4C3=O" +EJP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1c2ccc(cc2OC[C@@H](C1=O)N3CCc4c(nn(c4Cl)Cc5ccccc5)C3=O)C#N" +EJP SMILES "OpenEye OEToolkits" 2.0.6 "CN1c2ccc(cc2OCC(C1=O)N3CCc4c(nn(c4Cl)Cc5ccccc5)C3=O)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -EJP acedrg 243 "dictionary generator" -EJP acedrg_database 11 "data source" -EJP rdkit 2017.03.2 "Chemoinformatics tool" -EJP refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +EJP acedrg 326 "dictionary generator" +EJP acedrg_database 12 "data source" +EJP rdkit 2023.03.3 "Chemoinformatics tool" +EJP servalcat 0.4.120 'optimization tool' diff --git a/e/EK7.cif b/e/EK7.cif index 19356ba99..3f41aced7 100644 --- a/e/EK7.cif +++ b/e/EK7.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,118 +7,168 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -EK7 EK7 9-(dimethylamino)-2-[(3-hydroxyphenyl)amino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile NON-POLYMER 43 26 . -# +EK7 EK7 "9-(dimethylamino)-2-[(3-hydroxyphenyl)amino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile" NON-POLYMER 43 26 . + data_comp_EK7 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -EK7 N5 N NSP 0 -10.358 2.643 14.496 -EK7 C19 C CSP 0 -11.465 2.819 14.749 -EK7 C1 C CR5 0 -12.846 2.994 15.057 -EK7 C2 C CR56 0 -13.958 2.243 14.606 -EK7 C9 C CH2 0 -13.987 1.059 13.687 -EK7 C8 C CH2 0 -15.274 1.030 12.888 -EK7 C7 C CR66 0 -16.506 1.289 13.712 -EK7 C4 C CR66 0 -16.444 2.145 14.839 -EK7 C3 C CR56 0 -15.213 2.760 15.170 -EK7 C16 C CR5 0 -14.978 3.871 16.004 -EK7 N4 N N 0 -15.859 4.677 16.743 -EK7 C18 C CH3 0 -15.865 4.657 18.198 -EK7 C17 C CH3 0 -16.803 5.562 16.079 -EK7 S S S2 0 -13.347 4.217 16.073 -EK7 C6 C CR16 0 -17.736 0.692 13.409 -EK7 N2 N NRD6 0 -18.821 0.924 14.148 -EK7 C5 C CR6 0 -18.703 1.752 15.209 -EK7 N1 N NRD6 0 -17.557 2.367 15.575 -EK7 N3 N NH1 0 -19.824 1.973 15.948 -EK7 C10 C CR6 0 -20.000 2.722 17.135 -EK7 C15 C CR16 0 -19.298 2.387 18.290 -EK7 C14 C CR16 0 -19.483 3.128 19.447 -EK7 C13 C CR16 0 -20.362 4.195 19.475 -EK7 C12 C CR6 0 -21.065 4.527 18.327 -EK7 O O OH1 0 -21.941 5.586 18.344 -EK7 C11 C CR16 0 -20.889 3.795 17.160 -EK7 H4 H H 0 -13.221 1.099 13.076 -EK7 H5 H H 0 -13.907 0.234 14.212 -EK7 H2 H H 0 -15.354 0.155 12.458 -EK7 H3 H H 0 -15.215 1.702 12.180 -EK7 H16 H H 0 -15.206 4.020 18.521 -EK7 H15 H H 0 -16.746 4.399 18.513 -EK7 H17 H H 0 -15.648 5.542 18.533 -EK7 H14 H H 0 -16.484 5.769 15.184 -EK7 H12 H H 0 -16.889 6.385 16.588 -EK7 H13 H H 0 -17.668 5.127 16.020 -EK7 H1 H H 0 -17.799 0.119 12.669 -EK7 H6 H H 0 -20.549 1.592 15.637 -EK7 H11 H H 0 -18.695 1.662 18.282 -EK7 H10 H H 0 -19.004 2.901 20.226 -EK7 H9 H H 0 -20.482 4.693 20.266 -EK7 H8 H H 0 -22.467 5.698 19.016 -EK7 H7 H H 0 -21.370 4.025 16.383 +EK7 N5 N5 N NSP 0 -10.284 1.981 14.742 +EK7 C19 C19 C CSP 0 -11.366 2.285 14.944 +EK7 C1 C1 C CR5 0 -12.717 2.665 15.197 +EK7 C2 C2 C CR56 0 -13.884 2.084 14.722 +EK7 C9 C9 C CH2 0 -14.020 0.882 13.841 +EK7 C8 C8 C CH2 0 -15.218 1.030 12.929 +EK7 C7 C7 C CR66 0 -16.476 1.345 13.702 +EK7 C4 C4 C CR66 0 -16.400 2.216 14.785 +EK7 C3 C3 C CR56 0 -15.112 2.749 15.192 +EK7 C16 C16 C CR5 0 -14.848 3.848 16.100 +EK7 N4 N4 N NH0 0 -15.628 4.791 16.691 +EK7 C18 C18 C CH3 0 -15.420 5.165 18.089 +EK7 C17 C17 C CH3 0 -16.760 5.428 16.022 +EK7 S S S S2 0 -13.130 4.008 16.188 +EK7 C6 C6 C CR16 0 -17.734 0.849 13.377 +EK7 N2 N2 N N20 0 -18.834 1.158 14.074 +EK7 C5 C5 C CR6 0 -18.670 1.961 15.150 +EK7 N1 N1 N N20 0 -17.492 2.497 15.503 +EK7 N3 N3 N NH1 0 -19.778 2.317 15.867 +EK7 C10 C10 C CR6 0 -20.014 2.953 17.104 +EK7 C15 C15 C CR16 0 -19.067 2.894 18.127 +EK7 C14 C14 C CR16 0 -19.316 3.501 19.344 +EK7 C13 C13 C CR16 0 -20.509 4.142 19.586 +EK7 C12 C12 C CR6 0 -21.470 4.181 18.584 +EK7 O O O OH1 0 -22.681 4.797 18.746 +EK7 C11 C11 C CR16 0 -21.234 3.569 17.366 +EK7 H4 H4 H H 0 -13.209 0.776 13.305 +EK7 H5 H5 H H 0 -14.123 0.082 14.394 +EK7 H2 H2 H H 0 -15.340 0.200 12.426 +EK7 H3 H3 H H 0 -15.043 1.746 12.286 +EK7 H16 H16 H H 0 -14.816 4.533 18.517 +EK7 H15 H15 H H 0 -16.272 5.160 18.564 +EK7 H17 H17 H H 0 -15.033 6.058 18.131 +EK7 H14 H14 H H 0 -16.777 5.162 15.086 +EK7 H12 H12 H H 0 -16.673 6.398 16.078 +EK7 H13 H13 H H 0 -17.591 5.152 16.450 +EK7 H1 H1 H H 0 -17.812 0.277 12.638 +EK7 H6 H6 H H 0 -20.520 2.086 15.452 +EK7 H11 H11 H H 0 -18.245 2.464 17.982 +EK7 H10 H10 H H 0 -18.661 3.471 20.019 +EK7 H9 H9 H H 0 -20.673 4.550 20.422 +EK7 H8 H8 H H 0 -22.777 5.163 19.519 +EK7 H7 H7 H H 0 -21.887 3.613 16.689 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +EK7 N5 N(CC[5a]) +EK7 C19 C(C[5a]C[5a,6]S[5a])(N) +EK7 C1 C[5a](C[5a,6]C[5a,6]C[6])(S[5a]C[5a])(CN){1|C<3>,1|C<4>,1|N<3>,2|H<1>} +EK7 C2 C[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]S[5a]C)(C[6]C[6]HH){1|C<3>,1|N<2>,1|N<3>,2|H<1>} +EK7 C9 C[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6,6a]HH)(H)2{1|C<2>,1|S<2>,3|C<3>} +EK7 C8 C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]HH)(H)2{1|H<1>,2|C<3>,2|N<2>} +EK7 C7 C[6,6a](C[6,6a]C[5a,6]N[6a])(C[6a]N[6a]H)(C[6]C[6]HH){2|H<1>,3|C<3>} +EK7 C4 C[6,6a](C[5a,6]C[5a,6]C[5a])(C[6,6a]C[6a]C[6])(N[6a]C[6a]){1|C<3>,1|C<4>,1|N<2>,1|S<2>,2|N<3>,3|H<1>} +EK7 C3 C[5a,6](C[6,6a]C[6,6a]N[6a])(C[5a,6]C[5a]C[6])(C[5a]S[5a]N){1|C<2>,1|C<4>,2|C<3>,2|H<1>} +EK7 C16 C[5a](C[5a,6]C[5a,6]C[6,6a])(S[5a]C[5a])(NCC){1|C<2>,1|C<3>,1|C<4>,1|N<2>} +EK7 N4 N(C[5a]C[5a,6]S[5a])(CH3)2 +EK7 C18 C(NC[5a]C)(H)3 +EK7 C17 C(NC[5a]C)(H)3 +EK7 S S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]N){1|C<3>,1|C<4>} +EK7 C6 C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|N<2>,1|N<3>,2|H<1>} +EK7 N2 N[6a](C[6a]C[6,6a]H)(C[6a]N[6a]N){1|C<3>,1|C<4>} +EK7 C5 C[6a](N[6a]C[6,6a])(N[6a]C[6a])(NC[6a]H){1|H<1>,2|C<3>} +EK7 N1 N[6a](C[6,6a]C[5a,6]C[6,6a])(C[6a]N[6a]N){1|C<4>,3|C<3>} +EK7 N3 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +EK7 C10 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,1|H<1>,1|O<2>} +EK7 C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +EK7 C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|N<3>,1|O<2>} +EK7 C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +EK7 C12 C[6a](C[6a]C[6a]H)2(OH){1|C<3>,1|H<1>,1|N<3>} +EK7 O O(C[6a]C[6a]2)(H) +EK7 C11 C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +EK7 H4 H(C[6]C[5a,6]C[6]H) +EK7 H5 H(C[6]C[5a,6]C[6]H) +EK7 H2 H(C[6]C[6,6a]C[6]H) +EK7 H3 H(C[6]C[6,6a]C[6]H) +EK7 H16 H(CHHN) +EK7 H15 H(CHHN) +EK7 H17 H(CHHN) +EK7 H14 H(CHHN) +EK7 H12 H(CHHN) +EK7 H13 H(CHHN) +EK7 H1 H(C[6a]C[6,6a]N[6a]) +EK7 H6 H(NC[6a]2) +EK7 H11 H(C[6a]C[6a]2) +EK7 H10 H(C[6a]C[6a]2) +EK7 H9 H(C[6a]C[6a]2) +EK7 H8 H(OC[6a]) +EK7 H7 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -EK7 C9 C8 SINGLE n 1.511 0.0200 1.511 0.0200 -EK7 C8 C7 SINGLE n 1.504 0.0100 1.504 0.0100 -EK7 C7 C6 SINGLE y 1.386 0.0200 1.386 0.0200 -EK7 C6 N2 DOUBLE y 1.328 0.0100 1.328 0.0100 -EK7 C2 C9 SINGLE n 1.496 0.0100 1.496 0.0100 -EK7 C7 C4 DOUBLE y 1.408 0.0144 1.408 0.0144 -EK7 N2 C5 SINGLE y 1.343 0.0119 1.343 0.0119 -EK7 N5 C19 TRIPLE n 1.149 0.0200 1.149 0.0200 -EK7 C1 C2 DOUBLE y 1.404 0.0200 1.404 0.0200 -EK7 C2 C3 SINGLE y 1.414 0.0200 1.414 0.0200 -EK7 C19 C1 SINGLE n 1.425 0.0143 1.425 0.0143 -EK7 C4 C3 SINGLE n 1.400 0.0159 1.400 0.0159 -EK7 C4 N1 SINGLE y 1.347 0.0129 1.347 0.0129 -EK7 C1 S SINGLE y 1.695 0.0200 1.695 0.0200 -EK7 C5 N1 DOUBLE y 1.343 0.0120 1.343 0.0120 -EK7 C5 N3 SINGLE n 1.353 0.0130 1.353 0.0130 -EK7 C3 C16 DOUBLE y 1.389 0.0200 1.389 0.0200 -EK7 N3 C10 SINGLE n 1.413 0.0102 1.413 0.0102 -EK7 C16 S SINGLE y 1.695 0.0200 1.695 0.0200 -EK7 C16 N4 SINGLE n 1.399 0.0200 1.399 0.0200 -EK7 N4 C17 SINGLE n 1.453 0.0119 1.453 0.0119 -EK7 N4 C18 SINGLE n 1.453 0.0119 1.453 0.0119 -EK7 C10 C11 SINGLE y 1.390 0.0100 1.390 0.0100 -EK7 C10 C15 DOUBLE y 1.389 0.0100 1.389 0.0100 -EK7 C12 C11 DOUBLE y 1.384 0.0100 1.384 0.0100 -EK7 C15 C14 SINGLE y 1.384 0.0100 1.384 0.0100 -EK7 C12 O SINGLE n 1.374 0.0155 1.374 0.0155 -EK7 C13 C12 SINGLE y 1.384 0.0100 1.384 0.0100 -EK7 C14 C13 DOUBLE y 1.380 0.0102 1.380 0.0102 -EK7 C9 H4 SINGLE n 1.089 0.0100 0.981 0.0127 -EK7 C9 H5 SINGLE n 1.089 0.0100 0.981 0.0127 -EK7 C8 H2 SINGLE n 1.089 0.0100 0.978 0.0114 -EK7 C8 H3 SINGLE n 1.089 0.0100 0.978 0.0114 -EK7 C18 H16 SINGLE n 1.089 0.0100 0.971 0.0181 -EK7 C18 H15 SINGLE n 1.089 0.0100 0.971 0.0181 -EK7 C18 H17 SINGLE n 1.089 0.0100 0.971 0.0181 -EK7 C17 H14 SINGLE n 1.089 0.0100 0.971 0.0181 -EK7 C17 H12 SINGLE n 1.089 0.0100 0.971 0.0181 -EK7 C17 H13 SINGLE n 1.089 0.0100 0.971 0.0181 -EK7 C6 H1 SINGLE n 1.082 0.0130 0.939 0.0199 -EK7 N3 H6 SINGLE n 1.016 0.0100 0.874 0.0200 -EK7 C15 H11 SINGLE n 1.082 0.0130 0.943 0.0178 -EK7 C14 H10 SINGLE n 1.082 0.0130 0.942 0.0141 -EK7 C13 H9 SINGLE n 1.082 0.0130 0.942 0.0163 -EK7 O H8 SINGLE n 0.966 0.0059 0.861 0.0200 -EK7 C11 H7 SINGLE n 1.082 0.0130 0.942 0.0154 +EK7 C9 C8 SINGLE n 1.518 0.0180 1.518 0.0180 +EK7 C8 C7 SINGLE n 1.512 0.0100 1.512 0.0100 +EK7 C7 C6 SINGLE y 1.391 0.0100 1.391 0.0100 +EK7 C6 N2 DOUBLE y 1.336 0.0100 1.336 0.0100 +EK7 C2 C9 SINGLE n 1.495 0.0100 1.495 0.0100 +EK7 C7 C4 DOUBLE y 1.400 0.0161 1.400 0.0161 +EK7 N2 C5 SINGLE y 1.347 0.0117 1.347 0.0117 +EK7 N5 C19 TRIPLE n 1.142 0.0100 1.142 0.0100 +EK7 C1 C2 DOUBLE y 1.385 0.0200 1.385 0.0200 +EK7 C2 C3 SINGLE y 1.421 0.0200 1.421 0.0200 +EK7 C19 C1 SINGLE n 1.426 0.0137 1.426 0.0137 +EK7 C4 C3 SINGLE n 1.444 0.0101 1.444 0.0101 +EK7 C4 N1 SINGLE y 1.348 0.0163 1.348 0.0163 +EK7 C1 S SINGLE y 1.728 0.0100 1.728 0.0100 +EK7 C5 N1 DOUBLE y 1.341 0.0129 1.341 0.0129 +EK7 C5 N3 SINGLE n 1.357 0.0123 1.357 0.0123 +EK7 C3 C16 DOUBLE y 1.395 0.0200 1.395 0.0200 +EK7 N3 C10 SINGLE n 1.403 0.0100 1.403 0.0100 +EK7 C16 S SINGLE y 1.729 0.0100 1.729 0.0100 +EK7 C16 N4 SINGLE n 1.343 0.0118 1.343 0.0118 +EK7 N4 C17 SINGLE n 1.453 0.0100 1.453 0.0100 +EK7 N4 C18 SINGLE n 1.453 0.0100 1.453 0.0100 +EK7 C10 C11 SINGLE y 1.389 0.0100 1.389 0.0100 +EK7 C10 C15 DOUBLE y 1.390 0.0108 1.390 0.0108 +EK7 C12 C11 DOUBLE y 1.382 0.0112 1.382 0.0112 +EK7 C15 C14 SINGLE y 1.384 0.0100 1.384 0.0100 +EK7 C12 O SINGLE n 1.366 0.0100 1.366 0.0100 +EK7 C13 C12 SINGLE y 1.388 0.0100 1.388 0.0100 +EK7 C14 C13 DOUBLE y 1.379 0.0110 1.379 0.0110 +EK7 C9 H4 SINGLE n 1.092 0.0100 0.978 0.0114 +EK7 C9 H5 SINGLE n 1.092 0.0100 0.978 0.0114 +EK7 C8 H2 SINGLE n 1.092 0.0100 0.978 0.0110 +EK7 C8 H3 SINGLE n 1.092 0.0100 0.978 0.0110 +EK7 C18 H16 SINGLE n 1.092 0.0100 0.973 0.0189 +EK7 C18 H15 SINGLE n 1.092 0.0100 0.973 0.0189 +EK7 C18 H17 SINGLE n 1.092 0.0100 0.973 0.0189 +EK7 C17 H14 SINGLE n 1.092 0.0100 0.973 0.0189 +EK7 C17 H12 SINGLE n 1.092 0.0100 0.973 0.0189 +EK7 C17 H13 SINGLE n 1.092 0.0100 0.973 0.0189 +EK7 C6 H1 SINGLE n 1.085 0.0150 0.938 0.0104 +EK7 N3 H6 SINGLE n 1.013 0.0120 0.876 0.0200 +EK7 C15 H11 SINGLE n 1.085 0.0150 0.942 0.0189 +EK7 C14 H10 SINGLE n 1.085 0.0150 0.941 0.0137 +EK7 C13 H9 SINGLE n 1.085 0.0150 0.945 0.0200 +EK7 O H8 SINGLE n 0.966 0.0059 0.858 0.0200 +EK7 C11 H7 SINGLE n 1.085 0.0150 0.941 0.0160 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -127,83 +176,84 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -EK7 N5 C19 C1 178.257 1.50 -EK7 C2 C1 C19 129.591 2.25 -EK7 C2 C1 S 108.211 3.00 -EK7 C19 C1 S 122.198 3.00 -EK7 C9 C2 C1 131.281 1.50 -EK7 C9 C2 C3 121.036 2.39 -EK7 C1 C2 C3 107.683 1.55 -EK7 C8 C9 C2 110.091 1.50 -EK7 C8 C9 H4 109.749 1.50 -EK7 C8 C9 H5 109.749 1.50 -EK7 C2 C9 H4 109.627 1.50 -EK7 C2 C9 H5 109.627 1.50 -EK7 H4 C9 H5 107.795 1.50 -EK7 C9 C8 C7 114.775 1.93 -EK7 C9 C8 H2 108.569 1.50 -EK7 C9 C8 H3 108.569 1.50 -EK7 C7 C8 H2 109.223 1.50 -EK7 C7 C8 H3 109.223 1.50 -EK7 H2 C8 H3 107.592 1.50 -EK7 C8 C7 C6 121.545 2.12 -EK7 C8 C7 C4 120.250 1.50 -EK7 C6 C7 C4 118.205 1.50 -EK7 C7 C4 C3 118.444 1.50 -EK7 C7 C4 N1 120.723 1.50 -EK7 C3 C4 N1 120.832 1.50 -EK7 C2 C3 C4 120.508 2.28 -EK7 C2 C3 C16 107.683 1.55 -EK7 C4 C3 C16 131.809 2.37 -EK7 C3 C16 S 108.211 3.00 -EK7 C3 C16 N4 131.240 1.50 -EK7 S C16 N4 120.549 3.00 -EK7 C16 N4 C17 121.020 2.32 -EK7 C16 N4 C18 121.020 2.32 -EK7 C17 N4 C18 117.960 2.05 -EK7 N4 C18 H16 109.463 1.50 -EK7 N4 C18 H15 109.463 1.50 -EK7 N4 C18 H17 109.463 1.50 -EK7 H16 C18 H15 109.475 1.50 -EK7 H16 C18 H17 109.475 1.50 -EK7 H15 C18 H17 109.475 1.50 -EK7 N4 C17 H14 109.463 1.50 -EK7 N4 C17 H12 109.463 1.50 -EK7 N4 C17 H13 109.463 1.50 -EK7 H14 C17 H12 109.475 1.50 -EK7 H14 C17 H13 109.475 1.50 -EK7 H12 C17 H13 109.475 1.50 -EK7 C1 S C16 108.211 3.00 -EK7 C7 C6 N2 120.938 1.50 -EK7 C7 C6 H1 119.588 1.50 -EK7 N2 C6 H1 119.474 1.50 -EK7 C6 N2 C5 116.883 1.50 -EK7 N2 C5 N1 124.871 1.50 -EK7 N2 C5 N3 117.722 2.95 -EK7 N1 C5 N3 117.407 2.85 -EK7 C4 N1 C5 118.380 1.50 -EK7 C5 N3 C10 129.051 2.10 -EK7 C5 N3 H6 115.032 1.60 -EK7 C10 N3 H6 115.917 1.50 -EK7 N3 C10 C11 120.709 2.70 -EK7 N3 C10 C15 119.915 3.00 -EK7 C11 C10 C15 119.376 1.50 -EK7 C10 C15 C14 119.983 1.50 -EK7 C10 C15 H11 119.883 1.50 -EK7 C14 C15 H11 120.133 1.50 -EK7 C15 C14 C13 121.253 1.50 -EK7 C15 C14 H10 119.417 1.50 -EK7 C13 C14 H10 119.330 1.50 -EK7 C12 C13 C14 119.507 1.50 -EK7 C12 C13 H9 120.149 1.50 -EK7 C14 C13 H9 120.344 1.50 -EK7 C11 C12 O 119.923 3.00 -EK7 C11 C12 C13 120.153 1.50 -EK7 O C12 C13 119.923 3.00 -EK7 C12 O H8 120.000 3.00 -EK7 C10 C11 C12 119.728 1.50 -EK7 C10 C11 H7 120.116 1.50 -EK7 C12 C11 H7 120.156 1.50 +EK7 N5 C19 C1 180.000 3.00 +EK7 C2 C1 C19 127.763 3.00 +EK7 C2 C1 S 109.978 1.76 +EK7 C19 C1 S 122.259 1.90 +EK7 C9 C2 C1 130.615 1.50 +EK7 C9 C2 C3 119.960 3.00 +EK7 C1 C2 C3 109.425 3.00 +EK7 C8 C9 C2 109.622 1.50 +EK7 C8 C9 H4 109.809 1.50 +EK7 C8 C9 H5 109.809 1.50 +EK7 C2 C9 H4 109.564 1.50 +EK7 C2 C9 H5 109.564 1.50 +EK7 H4 C9 H5 107.993 1.50 +EK7 C9 C8 C7 114.392 2.77 +EK7 C9 C8 H2 108.738 1.50 +EK7 C9 C8 H3 108.738 1.50 +EK7 C7 C8 H2 109.215 1.50 +EK7 C7 C8 H3 109.215 1.50 +EK7 H2 C8 H3 107.534 1.50 +EK7 C8 C7 C6 122.300 2.59 +EK7 C8 C7 C4 119.613 1.50 +EK7 C6 C7 C4 118.087 1.50 +EK7 C7 C4 C3 118.216 1.50 +EK7 C7 C4 N1 122.598 1.50 +EK7 C3 C4 N1 119.186 1.97 +EK7 C2 C3 C4 120.584 1.85 +EK7 C2 C3 C16 109.425 3.00 +EK7 C4 C3 C16 129.991 3.00 +EK7 C3 C16 S 109.978 1.76 +EK7 C3 C16 N4 128.774 3.00 +EK7 S C16 N4 121.248 1.50 +EK7 C16 N4 C17 120.660 2.55 +EK7 C16 N4 C18 120.661 2.55 +EK7 C17 N4 C18 118.679 3.00 +EK7 N4 C18 H16 109.468 1.50 +EK7 N4 C18 H15 109.468 1.50 +EK7 N4 C18 H17 109.468 1.50 +EK7 H16 C18 H15 109.488 1.50 +EK7 H16 C18 H17 109.488 1.50 +EK7 H15 C18 H17 109.488 1.50 +EK7 N4 C17 H14 109.468 1.50 +EK7 N4 C17 H12 109.468 1.50 +EK7 N4 C17 H13 109.468 1.50 +EK7 H14 C17 H12 109.488 1.50 +EK7 H14 C17 H13 109.488 1.50 +EK7 H12 C17 H13 109.488 1.50 +EK7 C1 S C16 101.195 1.50 +EK7 C7 C6 N2 122.400 1.50 +EK7 C7 C6 H1 118.641 1.50 +EK7 N2 C6 H1 118.959 1.50 +EK7 C6 N2 C5 115.281 1.50 +EK7 N2 C5 N1 123.532 1.59 +EK7 N2 C5 N3 118.288 3.00 +EK7 N1 C5 N3 118.179 3.00 +EK7 C4 N1 C5 118.102 2.03 +EK7 C5 N3 C10 129.226 3.00 +EK7 C5 N3 H6 114.766 3.00 +EK7 C10 N3 H6 116.008 3.00 +EK7 N3 C10 C11 122.192 1.50 +EK7 N3 C10 C15 118.421 3.00 +EK7 C11 C10 C15 119.386 1.50 +EK7 C10 C15 C14 119.905 1.50 +EK7 C10 C15 H11 119.925 1.50 +EK7 C14 C15 H11 120.170 1.50 +EK7 C15 C14 C13 121.193 1.50 +EK7 C15 C14 H10 119.447 1.50 +EK7 C13 C14 H10 119.360 1.50 +EK7 C12 C13 C14 119.430 1.50 +EK7 C12 C13 H9 120.175 1.50 +EK7 C14 C13 H9 120.395 1.50 +EK7 C11 C12 O 119.240 3.00 +EK7 C11 C12 C13 120.298 1.50 +EK7 O C12 C13 120.461 3.00 +EK7 C12 O H8 109.970 3.00 +EK7 C10 C11 C12 119.787 1.50 +EK7 C10 C11 H7 120.049 1.50 +EK7 C12 C11 H7 120.164 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -214,97 +264,128 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -EK7 sp2_sp3_22 C17 N4 C18 H16 180.000 10.0 6 -EK7 sp2_sp3_16 C18 N4 C17 H14 180.000 10.0 6 -EK7 const_43 C7 C6 N2 C5 0.000 10.0 2 -EK7 const_46 N3 C5 N2 C6 180.000 10.0 2 -EK7 const_48 N3 C5 N1 C4 180.000 10.0 2 -EK7 sp2_sp2_5 N2 C5 N3 C10 180.000 5.0 2 -EK7 sp2_sp2_9 C11 C10 N3 C5 180.000 5.0 2 -EK7 const_55 N3 C10 C15 C14 180.000 10.0 2 -EK7 const_sp2_sp2_3 N3 C10 C11 C12 180.000 5.0 2 -EK7 other_tor_1 N5 C19 C1 C2 90.000 10.0 1 -EK7 const_17 C13 C14 C15 C10 0.000 10.0 2 -EK7 const_13 C12 C13 C14 C15 0.000 10.0 2 -EK7 const_11 O C12 C13 C14 180.000 10.0 2 -EK7 sp2_sp2_17 C11 C12 O H8 180.000 5.0 2 -EK7 const_sp2_sp2_6 C10 C11 C12 O 180.000 5.0 2 -EK7 const_52 C19 C1 S C16 180.000 10.0 2 -EK7 const_24 C19 C1 C2 C9 0.000 10.0 2 -EK7 sp2_sp3_4 C1 C2 C9 C8 180.000 10.0 6 -EK7 const_25 C9 C2 C3 C4 0.000 10.0 2 -EK7 sp3_sp3_1 C7 C8 C9 C2 -60.000 10.0 3 -EK7 sp2_sp3_10 C6 C7 C8 C9 180.000 10.0 6 -EK7 const_40 N2 C6 C7 C8 180.000 10.0 2 -EK7 const_35 C3 C4 C7 C8 0.000 10.0 2 -EK7 const_49 C7 C4 N1 C5 0.000 10.0 2 -EK7 sp2_sp2_1 C2 C3 C4 C7 0.000 5.0 2 -EK7 const_31 N4 C16 C3 C2 180.000 10.0 2 -EK7 sp2_sp2_13 C3 C16 N4 C17 180.000 5.0 2 -EK7 const_34 N4 C16 S C1 180.000 10.0 2 +EK7 sp2_sp3_1 C17 N4 C18 H16 180.000 20.0 6 +EK7 sp2_sp3_2 C18 N4 C17 H14 180.000 20.0 6 +EK7 const_0 C7 C6 N2 C5 0.000 0.0 1 +EK7 const_1 N3 C5 N2 C6 180.000 0.0 1 +EK7 const_2 N3 C5 N1 C4 180.000 0.0 1 +EK7 sp2_sp2_1 N2 C5 N3 C10 180.000 5.0 2 +EK7 sp2_sp2_2 C11 C10 N3 C5 180.000 5.0 2 +EK7 const_3 N3 C10 C15 C14 180.000 0.0 1 +EK7 const_4 N3 C10 C11 C12 180.000 0.0 1 +EK7 const_5 C13 C14 C15 C10 0.000 0.0 1 +EK7 const_6 C12 C13 C14 C15 0.000 0.0 1 +EK7 const_7 O C12 C13 C14 180.000 0.0 1 +EK7 sp2_sp2_3 C11 C12 O H8 180.000 5.0 2 +EK7 const_8 C10 C11 C12 O 180.000 0.0 1 +EK7 const_9 C19 C1 S C16 180.000 0.0 1 +EK7 const_10 C19 C1 C2 C9 0.000 0.0 1 +EK7 sp2_sp3_3 C1 C2 C9 C8 180.000 20.0 6 +EK7 const_11 C9 C2 C3 C4 0.000 0.0 1 +EK7 sp3_sp3_1 C7 C8 C9 C2 -60.000 10.0 3 +EK7 sp2_sp3_4 C6 C7 C8 C9 180.000 20.0 6 +EK7 const_12 N2 C6 C7 C8 180.000 0.0 1 +EK7 const_13 C3 C4 C7 C8 0.000 0.0 1 +EK7 const_14 C7 C4 N1 C5 0.000 0.0 1 +EK7 sp2_sp2_4 C2 C3 C4 C7 0.000 5.0 1 +EK7 const_15 N4 C16 C3 C2 180.000 0.0 1 +EK7 sp2_sp2_5 C3 C16 N4 C17 180.000 5.0 2 +EK7 const_16 N4 C16 S C1 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -EK7 plan-1 C1 0.020 -EK7 plan-1 C16 0.020 -EK7 plan-1 C19 0.020 -EK7 plan-1 C2 0.020 -EK7 plan-1 C3 0.020 -EK7 plan-1 C4 0.020 -EK7 plan-1 C9 0.020 -EK7 plan-1 N4 0.020 -EK7 plan-1 S 0.020 -EK7 plan-2 C3 0.020 -EK7 plan-2 C4 0.020 -EK7 plan-2 C5 0.020 -EK7 plan-2 C6 0.020 -EK7 plan-2 C7 0.020 -EK7 plan-2 C8 0.020 -EK7 plan-2 H1 0.020 -EK7 plan-2 N1 0.020 -EK7 plan-2 N2 0.020 -EK7 plan-2 N3 0.020 -EK7 plan-3 C10 0.020 -EK7 plan-3 C11 0.020 -EK7 plan-3 C12 0.020 -EK7 plan-3 C13 0.020 -EK7 plan-3 C14 0.020 -EK7 plan-3 C15 0.020 -EK7 plan-3 H10 0.020 -EK7 plan-3 H11 0.020 -EK7 plan-3 H7 0.020 -EK7 plan-3 H9 0.020 -EK7 plan-3 N3 0.020 -EK7 plan-3 O 0.020 -EK7 plan-4 C16 0.020 -EK7 plan-4 C17 0.020 -EK7 plan-4 C18 0.020 -EK7 plan-4 N4 0.020 -EK7 plan-5 C10 0.020 -EK7 plan-5 C5 0.020 -EK7 plan-5 H6 0.020 -EK7 plan-5 N3 0.020 +EK7 plan-1 C1 0.020 +EK7 plan-1 C16 0.020 +EK7 plan-1 C19 0.020 +EK7 plan-1 C2 0.020 +EK7 plan-1 C3 0.020 +EK7 plan-1 C4 0.020 +EK7 plan-1 C9 0.020 +EK7 plan-1 N4 0.020 +EK7 plan-1 S 0.020 +EK7 plan-2 C3 0.020 +EK7 plan-2 C4 0.020 +EK7 plan-2 C5 0.020 +EK7 plan-2 C6 0.020 +EK7 plan-2 C7 0.020 +EK7 plan-2 C8 0.020 +EK7 plan-2 H1 0.020 +EK7 plan-2 N1 0.020 +EK7 plan-2 N2 0.020 +EK7 plan-2 N3 0.020 +EK7 plan-3 C10 0.020 +EK7 plan-3 C11 0.020 +EK7 plan-3 C12 0.020 +EK7 plan-3 C13 0.020 +EK7 plan-3 C14 0.020 +EK7 plan-3 C15 0.020 +EK7 plan-3 H10 0.020 +EK7 plan-3 H11 0.020 +EK7 plan-3 H7 0.020 +EK7 plan-3 H9 0.020 +EK7 plan-3 N3 0.020 +EK7 plan-3 O 0.020 +EK7 plan-4 C16 0.020 +EK7 plan-4 C17 0.020 +EK7 plan-4 C18 0.020 +EK7 plan-4 N4 0.020 +EK7 plan-5 C10 0.020 +EK7 plan-5 C5 0.020 +EK7 plan-5 H6 0.020 +EK7 plan-5 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +EK7 ring-1 C1 YES +EK7 ring-1 C2 YES +EK7 ring-1 C3 YES +EK7 ring-1 C16 YES +EK7 ring-1 S YES +EK7 ring-2 C7 YES +EK7 ring-2 C4 YES +EK7 ring-2 C6 YES +EK7 ring-2 N2 YES +EK7 ring-2 C5 YES +EK7 ring-2 N1 YES +EK7 ring-3 C10 YES +EK7 ring-3 C15 YES +EK7 ring-3 C14 YES +EK7 ring-3 C13 YES +EK7 ring-3 C12 YES +EK7 ring-3 C11 YES +EK7 ring-4 C2 NO +EK7 ring-4 C9 NO +EK7 ring-4 C8 NO +EK7 ring-4 C7 NO +EK7 ring-4 C4 NO +EK7 ring-4 C3 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -EK7 SMILES ACDLabs 12.01 N#Cc3sc(c2c1nc(ncc1CCc23)Nc4cccc(O)c4)N(C)C -EK7 InChI InChI 1.03 InChI=1S/C19H17N5OS/c1-24(2)18-16-14(15(9-20)26-18)7-6-11-10-21-19(23-17(11)16)22-12-4-3-5-13(25)8-12/h3-5,8,10,25H,6-7H2,1-2H3,(H,21,22,23) -EK7 InChIKey InChI 1.03 AGUVBYOGMNUYPF-UHFFFAOYSA-N -EK7 SMILES_CANONICAL CACTVS 3.370 CN(C)c1sc(C#N)c2CCc3cnc(Nc4cccc(O)c4)nc3c12 -EK7 SMILES CACTVS 3.370 CN(C)c1sc(C#N)c2CCc3cnc(Nc4cccc(O)c4)nc3c12 -EK7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CN(C)c1c-2c(c(s1)C#N)CCc3c2nc(nc3)Nc4cccc(c4)O -EK7 SMILES "OpenEye OEToolkits" 1.7.6 CN(C)c1c-2c(c(s1)C#N)CCc3c2nc(nc3)Nc4cccc(c4)O +EK7 SMILES ACDLabs 12.01 "N#Cc3sc(c2c1nc(ncc1CCc23)Nc4cccc(O)c4)N(C)C" +EK7 InChI InChI 1.03 "InChI=1S/C19H17N5OS/c1-24(2)18-16-14(15(9-20)26-18)7-6-11-10-21-19(23-17(11)16)22-12-4-3-5-13(25)8-12/h3-5,8,10,25H,6-7H2,1-2H3,(H,21,22,23)" +EK7 InChIKey InChI 1.03 AGUVBYOGMNUYPF-UHFFFAOYSA-N +EK7 SMILES_CANONICAL CACTVS 3.370 "CN(C)c1sc(C#N)c2CCc3cnc(Nc4cccc(O)c4)nc3c12" +EK7 SMILES CACTVS 3.370 "CN(C)c1sc(C#N)c2CCc3cnc(Nc4cccc(O)c4)nc3c12" +EK7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C)c1c-2c(c(s1)C#N)CCc3c2nc(nc3)Nc4cccc(c4)O" +EK7 SMILES "OpenEye OEToolkits" 1.7.6 "CN(C)c1c-2c(c(s1)C#N)CCc3c2nc(nc3)Nc4cccc(c4)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -EK7 acedrg 243 "dictionary generator" -EK7 acedrg_database 11 "data source" -EK7 rdkit 2017.03.2 "Chemoinformatics tool" -EK7 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +EK7 acedrg 326 "dictionary generator" +EK7 acedrg_database 12 "data source" +EK7 rdkit 2023.03.3 "Chemoinformatics tool" +EK7 servalcat 0.4.120 'optimization tool' diff --git a/e/EKB.cif b/e/EKB.cif index e1d177b07..68dbccb1d 100644 --- a/e/EKB.cif +++ b/e/EKB.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,124 +7,178 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -EKB EKB 6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]pyrimidine-2,4-diamine NON-POLYMER 47 25 . -# +EKB EKB "6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]pyrimidine-2,4-diamine" NON-POLYMER 47 25 . + data_comp_EKB -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -EKB N1 N NRD6 0 41.743 -22.563 -0.831 -EKB C2 C CR6 0 41.998 -21.550 -1.683 -EKB N3 N NRD6 0 42.851 -21.621 -2.736 -EKB C4 C CR6 0 43.503 -22.775 -2.968 -EKB C5 C CR6 0 43.293 -23.868 -2.131 -EKB C6 C CR6 0 42.377 -23.728 -1.035 -EKB C1A C CH3 0 43.880 -23.507 -5.351 -EKB C1B C CH3 0 43.889 -30.463 -6.941 -EKB C1C C CH3 0 47.915 -24.525 -6.582 -EKB C1D C CH3 0 45.379 -27.901 -9.441 -EKB N1E N NH2 0 41.364 -20.393 -1.475 -EKB N1F N NH2 0 42.115 -24.731 -0.180 -EKB C1G C CSP 0 44.569 -26.117 -2.628 -EKB C1H C CSP 0 43.977 -25.114 -2.364 -EKB C1I C CR16 0 45.222 -28.577 -5.125 -EKB C1J C CR16 0 46.313 -26.446 -5.098 -EKB C1K C CH2 0 44.431 -22.769 -4.154 -EKB C1L C CH2 0 45.336 -27.326 -2.936 -EKB O1O O O2 0 45.118 -29.800 -7.240 -EKB O1P O O2 0 47.257 -25.621 -7.220 -EKB O1Q O O2 0 46.468 -27.812 -8.519 -EKB C1S C CR6 0 45.625 -27.448 -4.426 -EKB C1V C CR6 0 45.483 -28.712 -6.488 -EKB C1W C CR6 0 46.594 -26.556 -6.462 -EKB C1Y C CR6 0 46.165 -27.690 -7.173 -EKB H1A H H 0 44.544 -23.516 -6.061 -EKB H1AA H H 0 43.077 -23.060 -5.667 -EKB H1AB H H 0 43.663 -24.421 -5.101 -EKB H1B H H 0 43.190 -29.806 -6.788 -EKB H1BA H H 0 44.003 -31.007 -6.144 -EKB H1BB H H 0 43.639 -31.032 -7.687 -EKB H1C H H 0 48.539 -24.862 -5.918 -EKB H1CA H H 0 47.255 -23.958 -6.150 -EKB H1CB H H 0 48.399 -24.008 -7.246 -EKB H1D H H 0 44.554 -27.612 -9.017 -EKB H1DA H H 0 45.285 -28.822 -9.737 -EKB H1DB H H 0 45.562 -27.336 -10.209 -EKB HN1E H H 0 41.467 -19.728 -2.039 -EKB HN1A H H 0 40.843 -20.297 -0.774 -EKB HN1F H H 0 41.285 -24.969 -0.027 -EKB HN1B H H 0 42.775 -25.142 0.228 -EKB H1I H H 0 44.760 -29.262 -4.668 -EKB H1J H H 0 46.588 -25.680 -4.620 -EKB H1K H H 0 45.285 -23.176 -3.895 -EKB H1KA H H 0 44.613 -21.840 -4.414 -EKB H1L H H 0 44.843 -28.116 -2.641 -EKB H1LA H H 0 46.185 -27.312 -2.453 +EKB N1 N1 N N20 0 41.185 -22.650 -1.258 +EKB C2 C2 C CR6 0 40.857 -22.135 -2.456 +EKB N3 N3 N N20 0 41.406 -22.470 -3.644 +EKB C4 C4 C CR6 0 42.372 -23.405 -3.640 +EKB C5 C5 C CR6 0 42.779 -23.996 -2.444 +EKB C6 C6 C CR6 0 42.146 -23.584 -1.230 +EKB C1A C1A C CH3 0 42.291 -24.934 -5.652 +EKB C1B C1B C CH3 0 43.575 -28.969 -7.011 +EKB C1C C1C C CH3 0 49.826 -25.366 -5.750 +EKB C1D C1D C CH3 0 46.683 -27.788 -9.291 +EKB N1E N1E N NH2 0 39.887 -21.194 -2.469 +EKB N1F N1F N NH2 0 42.461 -24.088 -0.026 +EKB C1G C1G C CSP 0 44.667 -25.828 -2.480 +EKB C1H C1H C CSP 0 43.810 -24.998 -2.435 +EKB C1I C1I C CR16 0 45.279 -27.627 -4.980 +EKB C1J C1J C CR16 0 47.309 -26.442 -4.540 +EKB C1K C1K C CH2 0 42.956 -23.749 -4.983 +EKB C1L C1L C CH2 0 45.713 -26.846 -2.623 +EKB O1O O1O O O 0 44.855 -28.385 -7.291 +EKB O1P O1P O O 0 48.822 -26.083 -6.480 +EKB O1Q O1Q O O 0 47.282 -27.275 -8.096 +EKB C1S C1S C CR6 0 46.117 -26.980 -4.085 +EKB C1V C1V C CR6 0 45.615 -27.757 -6.329 +EKB C1W C1W C CR6 0 47.676 -26.557 -5.881 +EKB C1Y C1Y C CR6 0 46.835 -27.216 -6.783 +EKB H1A H1A H H 0 42.718 -25.105 -6.506 +EKB H1AA H1AA H H 0 41.351 -24.741 -5.793 +EKB H1AB H1AB H H 0 42.378 -25.717 -5.086 +EKB H1B H1B H H 0 43.676 -29.672 -6.348 +EKB H1BA H1BA H H 0 43.209 -29.347 -7.827 +EKB H1BB H1BB H H 0 42.972 -28.287 -6.673 +EKB H1C H1C H H 0 49.437 -24.563 -5.364 +EKB H1CA H1CA H H 0 50.545 -25.117 -6.353 +EKB H1CB H1CB H H 0 50.179 -25.929 -5.042 +EKB H1D H1D H H 0 46.547 -28.745 -9.204 +EKB H1DA H1DA H H 0 47.273 -27.617 -10.043 +EKB H1DB H1DB H H 0 45.832 -27.347 -9.446 +EKB HN1E HN1E H H 0 39.637 -20.826 -3.227 +EKB HN1A HN1A H H 0 39.501 -20.943 -1.721 +EKB HN1F HN1F H H 0 42.042 -23.801 0.689 +EKB HN1B HN1B H H 0 43.076 -24.700 0.072 +EKB H1I H1I H H 0 44.467 -27.985 -4.658 +EKB H1J H1J H H 0 47.874 -26.000 -3.927 +EKB H1K H1K H H 0 43.919 -23.908 -4.892 +EKB H1KA H1KA H H 0 42.871 -22.972 -5.577 +EKB H1L H1L H H 0 45.374 -27.706 -2.295 +EKB H1LA H1LA H H 0 46.490 -26.590 -2.082 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +EKB N1 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +EKB C2 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|C<4>,1|N<3>} +EKB N3 N[6a](C[6a]C[6a]C)(C[6a]N[6a]N){1|C<2>,1|C<3>} +EKB C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH){1|N<2>,2|N<3>} +EKB C5 C[6a](C[6a]N[6a]C)(C[6a]N[6a]N)(CC){1|C<3>} +EKB C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<4>,1|N<2>,1|N<3>} +EKB C1A C(CC[6a]HH)(H)3 +EKB C1B C(OC[6a])(H)3 +EKB C1C C(OC[6a])(H)3 +EKB C1D C(OC[6a])(H)3 +EKB N1E N(C[6a]N[6a]2)(H)2 +EKB N1F N(C[6a]C[6a]N[6a])(H)2 +EKB C1G C(CC[6a]HH)(CC[6a]) +EKB C1H C(C[6a]C[6a]2)(CC) +EKB C1I C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +EKB C1J C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +EKB C1K C(C[6a]C[6a]N[6a])(CH3)(H)2 +EKB C1L C(C[6a]C[6a]2)(CC)(H)2 +EKB O1O O(C[6a]C[6a]2)(CH3) +EKB O1P O(C[6a]C[6a]2)(CH3) +EKB O1Q O(C[6a]C[6a]2)(CH3) +EKB C1S C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|O<2>} +EKB C1V C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|O<2>} +EKB C1W C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|O<2>} +EKB C1Y C[6a](C[6a]C[6a]O)2(OC){1|C<3>,2|H<1>} +EKB H1A H(CCHH) +EKB H1AA H(CCHH) +EKB H1AB H(CCHH) +EKB H1B H(CHHO) +EKB H1BA H(CHHO) +EKB H1BB H(CHHO) +EKB H1C H(CHHO) +EKB H1CA H(CHHO) +EKB H1CB H(CHHO) +EKB H1D H(CHHO) +EKB H1DA H(CHHO) +EKB H1DB H(CHHO) +EKB HN1E H(NC[6a]H) +EKB HN1A H(NC[6a]H) +EKB HN1F H(NC[6a]H) +EKB HN1B H(NC[6a]H) +EKB H1I H(C[6a]C[6a]2) +EKB H1J H(C[6a]C[6a]2) +EKB H1K H(CC[6a]CH) +EKB H1KA H(CC[6a]CH) +EKB H1L H(CC[6a]CH) +EKB H1LA H(CC[6a]CH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -EKB N1 C2 DOUBLE y 1.342 0.0100 1.342 0.0100 -EKB N1 C6 SINGLE y 1.339 0.0100 1.339 0.0100 -EKB C2 N3 SINGLE y 1.350 0.0100 1.350 0.0100 -EKB C2 N1E SINGLE n 1.334 0.0100 1.334 0.0100 -EKB N3 C4 DOUBLE y 1.339 0.0100 1.339 0.0100 -EKB C4 C1K SINGLE n 1.504 0.0100 1.504 0.0100 -EKB C4 C5 SINGLE y 1.376 0.0200 1.376 0.0200 -EKB C5 C1H SINGLE n 1.439 0.0120 1.439 0.0120 -EKB C5 C6 DOUBLE y 1.433 0.0100 1.433 0.0100 -EKB C6 N1F SINGLE n 1.343 0.0100 1.343 0.0100 -EKB C1A C1K SINGLE n 1.509 0.0200 1.509 0.0200 -EKB C1B O1O SINGLE n 1.424 0.0117 1.424 0.0117 -EKB C1C O1P SINGLE n 1.424 0.0117 1.424 0.0117 -EKB C1D O1Q SINGLE n 1.424 0.0117 1.424 0.0117 -EKB C1G C1L SINGLE n 1.466 0.0100 1.466 0.0100 -EKB C1G C1H TRIPLE n 1.195 0.0100 1.195 0.0100 -EKB C1I C1V DOUBLE y 1.389 0.0100 1.389 0.0100 -EKB C1I C1S SINGLE y 1.386 0.0100 1.386 0.0100 -EKB C1J C1W SINGLE y 1.389 0.0100 1.389 0.0100 -EKB C1J C1S DOUBLE y 1.386 0.0100 1.386 0.0100 -EKB C1L C1S SINGLE n 1.520 0.0100 1.520 0.0100 -EKB O1O C1V SINGLE n 1.368 0.0100 1.368 0.0100 -EKB O1P C1W SINGLE n 1.368 0.0100 1.368 0.0100 -EKB O1Q C1Y SINGLE n 1.377 0.0100 1.377 0.0100 -EKB C1V C1Y SINGLE y 1.397 0.0100 1.397 0.0100 -EKB C1W C1Y DOUBLE y 1.397 0.0100 1.397 0.0100 -EKB C1A H1A SINGLE n 1.089 0.0100 0.972 0.0140 -EKB C1A H1AA SINGLE n 1.089 0.0100 0.972 0.0140 -EKB C1A H1AB SINGLE n 1.089 0.0100 0.972 0.0140 -EKB C1B H1B SINGLE n 1.089 0.0100 0.971 0.0157 -EKB C1B H1BA SINGLE n 1.089 0.0100 0.971 0.0157 -EKB C1B H1BB SINGLE n 1.089 0.0100 0.971 0.0157 -EKB C1C H1C SINGLE n 1.089 0.0100 0.971 0.0157 -EKB C1C H1CA SINGLE n 1.089 0.0100 0.971 0.0157 -EKB C1C H1CB SINGLE n 1.089 0.0100 0.971 0.0157 -EKB C1D H1D SINGLE n 1.089 0.0100 0.971 0.0157 -EKB C1D H1DA SINGLE n 1.089 0.0100 0.971 0.0157 -EKB C1D H1DB SINGLE n 1.089 0.0100 0.971 0.0157 -EKB N1E HN1E SINGLE n 1.016 0.0100 0.877 0.0200 -EKB N1E HN1A SINGLE n 1.016 0.0100 0.877 0.0200 -EKB N1F HN1F SINGLE n 1.016 0.0100 0.877 0.0200 -EKB N1F HN1B SINGLE n 1.016 0.0100 0.877 0.0200 -EKB C1I H1I SINGLE n 1.082 0.0130 0.945 0.0164 -EKB C1J H1J SINGLE n 1.082 0.0130 0.945 0.0164 -EKB C1K H1K SINGLE n 1.089 0.0100 0.981 0.0150 -EKB C1K H1KA SINGLE n 1.089 0.0100 0.981 0.0150 -EKB C1L H1L SINGLE n 1.089 0.0100 0.977 0.0103 -EKB C1L H1LA SINGLE n 1.089 0.0100 0.977 0.0103 +EKB N1 C2 DOUBLE y 1.343 0.0100 1.343 0.0100 +EKB N1 C6 SINGLE y 1.340 0.0100 1.340 0.0100 +EKB C2 N3 SINGLE y 1.350 0.0100 1.350 0.0100 +EKB C2 N1E SINGLE n 1.350 0.0100 1.350 0.0100 +EKB N3 C4 DOUBLE y 1.344 0.0128 1.344 0.0128 +EKB C4 C1K SINGLE n 1.501 0.0100 1.501 0.0100 +EKB C4 C5 SINGLE y 1.392 0.0100 1.392 0.0100 +EKB C5 C1H SINGLE n 1.437 0.0100 1.437 0.0100 +EKB C5 C6 DOUBLE y 1.426 0.0115 1.426 0.0115 +EKB C6 N1F SINGLE n 1.340 0.0100 1.340 0.0100 +EKB C1A C1K SINGLE n 1.512 0.0200 1.512 0.0200 +EKB C1B O1O SINGLE n 1.424 0.0142 1.424 0.0142 +EKB C1C O1P SINGLE n 1.424 0.0142 1.424 0.0142 +EKB C1D O1Q SINGLE n 1.424 0.0142 1.424 0.0142 +EKB C1G C1L SINGLE n 1.466 0.0100 1.466 0.0100 +EKB C1G C1H TRIPLE n 1.195 0.0153 1.195 0.0153 +EKB C1I C1V DOUBLE y 1.389 0.0100 1.389 0.0100 +EKB C1I C1S SINGLE y 1.388 0.0100 1.388 0.0100 +EKB C1J C1W SINGLE y 1.389 0.0100 1.389 0.0100 +EKB C1J C1S DOUBLE y 1.388 0.0100 1.388 0.0100 +EKB C1L C1S SINGLE n 1.521 0.0100 1.521 0.0100 +EKB O1O C1V SINGLE n 1.368 0.0100 1.368 0.0100 +EKB O1P C1W SINGLE n 1.368 0.0100 1.368 0.0100 +EKB O1Q C1Y SINGLE n 1.377 0.0100 1.377 0.0100 +EKB C1V C1Y SINGLE y 1.396 0.0100 1.396 0.0100 +EKB C1W C1Y DOUBLE y 1.396 0.0100 1.396 0.0100 +EKB C1A H1A SINGLE n 1.092 0.0100 0.970 0.0138 +EKB C1A H1AA SINGLE n 1.092 0.0100 0.970 0.0138 +EKB C1A H1AB SINGLE n 1.092 0.0100 0.970 0.0138 +EKB C1B H1B SINGLE n 1.092 0.0100 0.971 0.0159 +EKB C1B H1BA SINGLE n 1.092 0.0100 0.971 0.0159 +EKB C1B H1BB SINGLE n 1.092 0.0100 0.971 0.0159 +EKB C1C H1C SINGLE n 1.092 0.0100 0.971 0.0159 +EKB C1C H1CA SINGLE n 1.092 0.0100 0.971 0.0159 +EKB C1C H1CB SINGLE n 1.092 0.0100 0.971 0.0159 +EKB C1D H1D SINGLE n 1.092 0.0100 0.971 0.0159 +EKB C1D H1DA SINGLE n 1.092 0.0100 0.971 0.0159 +EKB C1D H1DB SINGLE n 1.092 0.0100 0.971 0.0159 +EKB N1E HN1E SINGLE n 1.013 0.0120 0.877 0.0200 +EKB N1E HN1A SINGLE n 1.013 0.0120 0.877 0.0200 +EKB N1F HN1F SINGLE n 1.013 0.0120 0.875 0.0200 +EKB N1F HN1B SINGLE n 1.013 0.0120 0.875 0.0200 +EKB C1I H1I SINGLE n 1.085 0.0150 0.945 0.0144 +EKB C1J H1J SINGLE n 1.085 0.0150 0.945 0.0144 +EKB C1K H1K SINGLE n 1.092 0.0100 0.981 0.0200 +EKB C1K H1KA SINGLE n 1.092 0.0100 0.981 0.0200 +EKB C1L H1L SINGLE n 1.092 0.0100 0.981 0.0102 +EKB C1L H1LA SINGLE n 1.092 0.0100 0.981 0.0102 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -133,85 +186,86 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -EKB C2 N1 C6 117.338 1.50 -EKB N1 C2 N3 124.155 1.50 -EKB N1 C2 N1E 117.794 1.50 -EKB N3 C2 N1E 118.051 1.50 -EKB C2 N3 C4 117.291 1.50 -EKB N3 C4 C1K 115.998 1.50 -EKB N3 C4 C5 120.348 1.50 -EKB C1K C4 C5 123.654 3.00 -EKB C4 C5 C1H 120.054 1.50 -EKB C4 C5 C6 119.892 1.50 -EKB C1H C5 C6 120.054 1.50 -EKB N1 C6 C5 120.975 1.50 -EKB N1 C6 N1F 117.395 1.55 -EKB C5 C6 N1F 121.629 1.50 -EKB C1K C1A H1A 109.510 1.50 -EKB C1K C1A H1AA 109.510 1.50 -EKB C1K C1A H1AB 109.510 1.50 -EKB H1A C1A H1AA 109.417 1.50 -EKB H1A C1A H1AB 109.417 1.50 -EKB H1AA C1A H1AB 109.417 1.50 -EKB O1O C1B H1B 109.428 1.50 -EKB O1O C1B H1BA 109.428 1.50 -EKB O1O C1B H1BB 109.428 1.50 -EKB H1B C1B H1BA 109.509 1.50 -EKB H1B C1B H1BB 109.509 1.50 -EKB H1BA C1B H1BB 109.509 1.50 -EKB O1P C1C H1C 109.428 1.50 -EKB O1P C1C H1CA 109.428 1.50 -EKB O1P C1C H1CB 109.428 1.50 -EKB H1C C1C H1CA 109.509 1.50 -EKB H1C C1C H1CB 109.509 1.50 -EKB H1CA C1C H1CB 109.509 1.50 -EKB O1Q C1D H1D 109.428 1.50 -EKB O1Q C1D H1DA 109.428 1.50 -EKB O1Q C1D H1DB 109.428 1.50 -EKB H1D C1D H1DA 109.509 1.50 -EKB H1D C1D H1DB 109.509 1.50 -EKB H1DA C1D H1DB 109.509 1.50 -EKB C2 N1E HN1E 119.826 1.50 -EKB C2 N1E HN1A 119.826 1.50 -EKB HN1E N1E HN1A 120.348 1.96 -EKB C6 N1F HN1F 119.860 1.50 -EKB C6 N1F HN1B 119.860 1.50 -EKB HN1F N1F HN1B 120.280 1.85 -EKB C1L C1G C1H 180.000 3.00 -EKB C5 C1H C1G 176.822 1.59 -EKB C1V C1I C1S 120.680 1.50 -EKB C1V C1I H1I 119.701 1.50 -EKB C1S C1I H1I 119.619 1.50 -EKB C1W C1J C1S 120.680 1.50 -EKB C1W C1J H1J 119.701 1.50 -EKB C1S C1J H1J 119.619 1.50 -EKB C4 C1K C1A 113.109 2.01 -EKB C4 C1K H1K 108.900 1.50 -EKB C4 C1K H1KA 108.900 1.50 -EKB C1A C1K H1K 108.961 1.50 -EKB C1A C1K H1KA 108.961 1.50 -EKB H1K C1K H1KA 107.833 1.50 -EKB C1G C1L C1S 110.391 2.26 -EKB C1G C1L H1L 110.098 1.50 -EKB C1G C1L H1LA 110.098 1.50 -EKB C1S C1L H1L 108.985 1.50 -EKB C1S C1L H1LA 108.985 1.50 -EKB H1L C1L H1LA 107.820 1.50 -EKB C1B O1O C1V 117.276 1.50 -EKB C1C O1P C1W 117.276 1.50 -EKB C1D O1Q C1Y 114.431 1.50 -EKB C1I C1S C1J 119.269 1.50 -EKB C1I C1S C1L 120.366 1.50 -EKB C1J C1S C1L 120.366 1.50 -EKB C1I C1V O1O 124.808 1.50 -EKB C1I C1V C1Y 119.940 1.50 -EKB O1O C1V C1Y 115.252 1.50 -EKB C1J C1W O1P 124.808 1.50 -EKB C1J C1W C1Y 119.940 1.50 -EKB O1P C1W C1Y 115.252 1.50 -EKB O1Q C1Y C1V 120.254 1.50 -EKB O1Q C1Y C1W 120.254 1.50 -EKB C1V C1Y C1W 119.491 1.50 +EKB C2 N1 C6 116.740 1.50 +EKB N1 C2 N3 125.941 1.50 +EKB N1 C2 N1E 116.812 1.50 +EKB N3 C2 N1E 117.248 1.50 +EKB C2 N3 C4 116.811 1.50 +EKB N3 C4 C1K 116.852 2.16 +EKB N3 C4 C5 120.490 1.50 +EKB C1K C4 C5 122.658 1.50 +EKB C4 C5 C1H 120.153 2.34 +EKB C4 C5 C6 119.549 2.35 +EKB C1H C5 C6 120.298 1.50 +EKB N1 C6 C5 120.470 1.50 +EKB N1 C6 N1F 117.095 1.50 +EKB C5 C6 N1F 122.435 1.50 +EKB C1K C1A H1A 109.516 1.50 +EKB C1K C1A H1AA 109.516 1.50 +EKB C1K C1A H1AB 109.516 1.50 +EKB H1A C1A H1AA 109.418 1.57 +EKB H1A C1A H1AB 109.418 1.57 +EKB H1AA C1A H1AB 109.418 1.57 +EKB O1O C1B H1B 109.437 1.50 +EKB O1O C1B H1BA 109.437 1.50 +EKB O1O C1B H1BB 109.437 1.50 +EKB H1B C1B H1BA 109.501 1.55 +EKB H1B C1B H1BB 109.501 1.55 +EKB H1BA C1B H1BB 109.501 1.55 +EKB O1P C1C H1C 109.437 1.50 +EKB O1P C1C H1CA 109.437 1.50 +EKB O1P C1C H1CB 109.437 1.50 +EKB H1C C1C H1CA 109.501 1.55 +EKB H1C C1C H1CB 109.501 1.55 +EKB H1CA C1C H1CB 109.501 1.55 +EKB O1Q C1D H1D 109.437 1.50 +EKB O1Q C1D H1DA 109.437 1.50 +EKB O1Q C1D H1DB 109.437 1.50 +EKB H1D C1D H1DA 109.501 1.55 +EKB H1D C1D H1DB 109.501 1.55 +EKB H1DA C1D H1DB 109.501 1.55 +EKB C2 N1E HN1E 119.879 3.00 +EKB C2 N1E HN1A 119.879 3.00 +EKB HN1E N1E HN1A 120.242 3.00 +EKB C6 N1F HN1F 119.897 3.00 +EKB C6 N1F HN1B 119.897 3.00 +EKB HN1F N1F HN1B 120.206 3.00 +EKB C1L C1G C1H 180.000 3.00 +EKB C5 C1H C1G 180.000 3.00 +EKB C1V C1I C1S 120.631 1.50 +EKB C1V C1I H1I 119.698 1.50 +EKB C1S C1I H1I 119.665 1.50 +EKB C1W C1J C1S 120.631 1.50 +EKB C1W C1J H1J 119.698 1.50 +EKB C1S C1J H1J 119.665 1.50 +EKB C4 C1K C1A 112.756 3.00 +EKB C4 C1K H1K 108.956 1.50 +EKB C4 C1K H1KA 108.956 1.50 +EKB C1A C1K H1K 109.226 3.00 +EKB C1A C1K H1KA 109.226 3.00 +EKB H1K C1K H1KA 106.738 3.00 +EKB C1G C1L C1S 111.099 3.00 +EKB C1G C1L H1L 108.778 1.50 +EKB C1G C1L H1LA 108.778 1.50 +EKB C1S C1L H1L 109.027 1.50 +EKB C1S C1L H1LA 109.027 1.50 +EKB H1L C1L H1LA 108.071 1.50 +EKB C1B O1O C1V 117.201 1.50 +EKB C1C O1P C1W 117.201 1.50 +EKB C1D O1Q C1Y 114.326 2.47 +EKB C1I C1S C1J 119.384 1.50 +EKB C1I C1S C1L 120.308 1.50 +EKB C1J C1S C1L 120.308 1.50 +EKB C1I C1V O1O 124.813 1.50 +EKB C1I C1V C1Y 119.955 1.50 +EKB O1O C1V C1Y 115.232 1.50 +EKB C1J C1W O1P 124.813 1.50 +EKB C1J C1W C1Y 119.955 1.50 +EKB O1P C1W C1Y 115.232 1.50 +EKB O1Q C1Y C1V 120.271 1.50 +EKB O1Q C1Y C1W 120.271 1.50 +EKB C1V C1Y C1W 119.457 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -222,86 +276,104 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -EKB const_22 N1E C2 N1 C6 180.000 10.0 2 -EKB const_36 N1F C6 N1 C2 180.000 10.0 2 -EKB other_tor_3 C1L C1G C1H C5 180.000 10.0 1 -EKB sp3_sp3_22 C1H C1G C1L C1S 180.000 10.0 3 -EKB const_38 C1V C1I C1S C1L 180.000 10.0 2 -EKB const_sp2_sp2_2 C1S C1I C1V O1O 180.000 5.0 2 -EKB const_18 C1W C1J C1S C1L 180.000 10.0 2 -EKB const_14 C1S C1J C1W O1P 180.000 10.0 2 -EKB sp2_sp3_8 C1I C1S C1L C1G -90.000 10.0 6 -EKB sp2_sp2_9 C1I C1V O1O C1B 180.000 5.0 2 -EKB sp2_sp2_11 C1J C1W O1P C1C 180.000 5.0 2 -EKB sp2_sp2_1 N1 C2 N1E HN1E 180.000 5.0 2 -EKB const_24 N1E C2 N3 C4 180.000 10.0 2 -EKB sp2_sp2_13 C1V C1Y O1Q C1D 180.000 5.0 2 -EKB const_sp2_sp2_8 O1O C1V C1Y O1Q 0.000 5.0 2 -EKB const_12 O1P C1W C1Y O1Q 0.000 10.0 2 -EKB const_26 C1K C4 N3 C2 180.000 10.0 2 -EKB sp2_sp3_2 N3 C4 C1K C1A -90.000 10.0 6 -EKB const_30 C1K C4 C5 C1H 0.000 10.0 2 -EKB other_tor_1 C1G C1H C5 C4 90.000 10.0 1 -EKB const_34 C1H C5 C6 N1F 0.000 10.0 2 -EKB sp2_sp2_7 N1 C6 N1F HN1F 0.000 5.0 2 -EKB sp3_sp3_1 H1A C1A C1K C4 180.000 10.0 3 -EKB sp3_sp3_11 H1B C1B O1O C1V -60.000 10.0 3 -EKB sp3_sp3_15 H1C C1C O1P C1W -60.000 10.0 3 -EKB sp3_sp3_19 H1D C1D O1Q C1Y -60.000 10.0 3 +EKB const_0 N1E C2 N1 C6 180.000 0.0 1 +EKB const_1 N1F C6 N1 C2 180.000 0.0 1 +EKB const_2 C1V C1I C1S C1L 180.000 0.0 1 +EKB const_3 C1S C1I C1V O1O 180.000 0.0 1 +EKB const_4 C1W C1J C1S C1L 180.000 0.0 1 +EKB const_5 C1S C1J C1W O1P 180.000 0.0 1 +EKB sp2_sp3_1 C1I C1S C1L C1G -90.000 20.0 6 +EKB sp2_sp2_1 C1I C1V O1O C1B 180.000 5.0 2 +EKB sp2_sp2_2 C1J C1W O1P C1C 180.000 5.0 2 +EKB sp2_sp2_3 N1 C2 N1E HN1E 180.000 5.0 2 +EKB const_6 N1E C2 N3 C4 180.000 0.0 1 +EKB sp2_sp2_4 C1V C1Y O1Q C1D 180.000 5.0 2 +EKB const_7 O1O C1V C1Y O1Q 0.000 0.0 1 +EKB const_8 O1P C1W C1Y O1Q 0.000 0.0 1 +EKB const_9 C1K C4 N3 C2 180.000 0.0 1 +EKB sp2_sp3_2 N3 C4 C1K C1A -90.000 20.0 6 +EKB const_10 C1K C4 C5 C1H 0.000 0.0 1 +EKB const_11 C1H C5 C6 N1F 0.000 0.0 1 +EKB sp2_sp2_5 N1 C6 N1F HN1F 0.000 5.0 2 +EKB sp3_sp3_1 H1A C1A C1K C4 180.000 10.0 3 +EKB sp2_sp3_3 H1B C1B O1O C1V -60.000 20.0 3 +EKB sp2_sp3_4 H1C C1C O1P C1W -60.000 20.0 3 +EKB sp2_sp3_5 H1D C1D O1Q C1Y -60.000 20.0 3 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -EKB plan-1 C1H 0.020 -EKB plan-1 C1K 0.020 -EKB plan-1 C2 0.020 -EKB plan-1 C4 0.020 -EKB plan-1 C5 0.020 -EKB plan-1 C6 0.020 -EKB plan-1 N1 0.020 -EKB plan-1 N1E 0.020 -EKB plan-1 N1F 0.020 -EKB plan-1 N3 0.020 -EKB plan-2 C1I 0.020 -EKB plan-2 C1J 0.020 -EKB plan-2 C1L 0.020 -EKB plan-2 C1S 0.020 -EKB plan-2 C1V 0.020 -EKB plan-2 C1W 0.020 -EKB plan-2 C1Y 0.020 -EKB plan-2 H1I 0.020 -EKB plan-2 H1J 0.020 -EKB plan-2 O1O 0.020 -EKB plan-2 O1P 0.020 -EKB plan-2 O1Q 0.020 -EKB plan-3 C2 0.020 -EKB plan-3 HN1A 0.020 -EKB plan-3 HN1E 0.020 -EKB plan-3 N1E 0.020 -EKB plan-4 C6 0.020 -EKB plan-4 HN1B 0.020 -EKB plan-4 HN1F 0.020 -EKB plan-4 N1F 0.020 +EKB plan-1 C1H 0.020 +EKB plan-1 C1K 0.020 +EKB plan-1 C2 0.020 +EKB plan-1 C4 0.020 +EKB plan-1 C5 0.020 +EKB plan-1 C6 0.020 +EKB plan-1 N1 0.020 +EKB plan-1 N1E 0.020 +EKB plan-1 N1F 0.020 +EKB plan-1 N3 0.020 +EKB plan-2 C1I 0.020 +EKB plan-2 C1J 0.020 +EKB plan-2 C1L 0.020 +EKB plan-2 C1S 0.020 +EKB plan-2 C1V 0.020 +EKB plan-2 C1W 0.020 +EKB plan-2 C1Y 0.020 +EKB plan-2 H1I 0.020 +EKB plan-2 H1J 0.020 +EKB plan-2 O1O 0.020 +EKB plan-2 O1P 0.020 +EKB plan-2 O1Q 0.020 +EKB plan-3 C2 0.020 +EKB plan-3 HN1A 0.020 +EKB plan-3 HN1E 0.020 +EKB plan-3 N1E 0.020 +EKB plan-4 C6 0.020 +EKB plan-4 HN1B 0.020 +EKB plan-4 HN1F 0.020 +EKB plan-4 N1F 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +EKB ring-1 N1 YES +EKB ring-1 C2 YES +EKB ring-1 N3 YES +EKB ring-1 C4 YES +EKB ring-1 C5 YES +EKB ring-1 C6 YES +EKB ring-2 C1I YES +EKB ring-2 C1J YES +EKB ring-2 C1S YES +EKB ring-2 C1V YES +EKB ring-2 C1W YES +EKB ring-2 C1Y YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -EKB SMILES ACDLabs 11.02 n2c(c(C#CCc1cc(OC)c(OC)c(OC)c1)c(nc2N)N)CC -EKB SMILES_CANONICAL CACTVS 3.352 CCc1nc(N)nc(N)c1C#CCc2cc(OC)c(OC)c(OC)c2 -EKB SMILES CACTVS 3.352 CCc1nc(N)nc(N)c1C#CCc2cc(OC)c(OC)c(OC)c2 -EKB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 CCc1c(c(nc(n1)N)N)C#CCc2cc(c(c(c2)OC)OC)OC -EKB SMILES "OpenEye OEToolkits" 1.7.0 CCc1c(c(nc(n1)N)N)C#CCc2cc(c(c(c2)OC)OC)OC -EKB InChI InChI 1.03 InChI=1S/C18H22N4O3/c1-5-13-12(17(19)22-18(20)21-13)8-6-7-11-9-14(23-2)16(25-4)15(10-11)24-3/h9-10H,5,7H2,1-4H3,(H4,19,20,21,22) -EKB InChIKey InChI 1.03 VPNXKXUNASBBLU-UHFFFAOYSA-N +EKB SMILES ACDLabs 11.02 "n2c(c(C#CCc1cc(OC)c(OC)c(OC)c1)c(nc2N)N)CC" +EKB SMILES_CANONICAL CACTVS 3.352 "CCc1nc(N)nc(N)c1C#CCc2cc(OC)c(OC)c(OC)c2" +EKB SMILES CACTVS 3.352 "CCc1nc(N)nc(N)c1C#CCc2cc(OC)c(OC)c(OC)c2" +EKB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCc1c(c(nc(n1)N)N)C#CCc2cc(c(c(c2)OC)OC)OC" +EKB SMILES "OpenEye OEToolkits" 1.7.0 "CCc1c(c(nc(n1)N)N)C#CCc2cc(c(c(c2)OC)OC)OC" +EKB InChI InChI 1.03 "InChI=1S/C18H22N4O3/c1-5-13-12(17(19)22-18(20)21-13)8-6-7-11-9-14(23-2)16(25-4)15(10-11)24-3/h9-10H,5,7H2,1-4H3,(H4,19,20,21,22)" +EKB InChIKey InChI 1.03 VPNXKXUNASBBLU-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -EKB acedrg 243 "dictionary generator" -EKB acedrg_database 11 "data source" -EKB rdkit 2017.03.2 "Chemoinformatics tool" -EKB refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +EKB acedrg 326 "dictionary generator" +EKB acedrg_database 12 "data source" +EKB rdkit 2023.03.3 "Chemoinformatics tool" +EKB servalcat 0.4.120 'optimization tool' diff --git a/e/ELW.cif b/e/ELW.cif index 5fb9a6531..559a8aba7 100644 --- a/e/ELW.cif +++ b/e/ELW.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,118 +7,168 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ELW ELW 5-fluoranyl-1-[4-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrol-3-yl]ethynyl]pyridin-2-yl]indazole-3-carboxamide NON-POLYMER 43 29 . -# +ELW ELW "5-fluoranyl-1-[4-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrol-3-yl]ethynyl]pyridin-2-yl]indazole-3-carboxamide" NON-POLYMER 43 29 . + data_comp_ELW -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ELW C4 C CR15 0 59.933 27.726 -3.063 -ELW C14 C CR16 0 55.508 29.208 -6.305 -ELW C5 C CT 0 58.638 26.894 -3.244 -ELW C11 C CR16 0 54.126 31.022 -4.794 -ELW C7 C CSP 0 57.527 27.687 -3.803 -ELW C8 C CSP 0 56.682 28.362 -4.312 -ELW C9 C CR6 0 55.732 29.251 -4.928 -ELW C10 C CR16 0 55.028 30.177 -4.160 -ELW C13 C CR6 0 54.578 30.087 -6.876 -ELW N2 N NT 0 60.527 25.955 -4.320 -ELW C3 C CR15 0 60.976 27.126 -3.727 -ELW C1 C CH3 0 61.358 25.124 -5.187 -ELW O6 O OH1 0 58.213 26.315 -2.015 -ELW N12 N NRD6 0 53.902 30.995 -6.135 -ELW N15 N NR5 0 54.321 30.091 -8.276 -ELW N16 N NRD5 0 55.282 29.630 -9.149 -ELW C17 C CR5 0 54.807 29.736 -10.392 -ELW C18 C C 0 55.594 29.320 -11.573 -ELW N19 N NH2 0 56.600 28.484 -11.352 -ELW O20 O O 0 55.307 29.739 -12.690 -ELW C21 C CR56 0 53.503 30.291 -10.352 -ELW C22 C CR56 0 53.219 30.507 -8.992 -ELW C23 C CR16 0 51.991 31.054 -8.585 -ELW C24 C CR16 0 51.061 31.379 -9.553 -ELW C25 C CR6 0 51.366 31.154 -10.891 -ELW F26 F F 0 50.422 31.486 -11.819 -ELW C27 C CR16 0 52.551 30.622 -11.330 -ELW C28 C CR5 0 59.154 25.826 -4.239 -ELW O29 O O 0 58.458 25.029 -4.838 -ELW H1 H H 0 59.986 28.527 -2.568 -ELW H2 H H 0 55.981 28.587 -6.832 -ELW H3 H H 0 53.651 31.647 -4.270 -ELW H4 H H 0 55.160 30.229 -3.227 -ELW H5 H H 0 61.854 27.465 -3.765 -ELW H6 H H 0 61.012 24.218 -5.197 -ELW H7 H H 0 62.269 25.118 -4.853 -ELW H8 H H 0 61.347 25.484 -6.088 -ELW H9 H H 0 57.612 25.736 -2.169 -ELW H10 H H 0 56.777 28.204 -10.530 -ELW H11 H H 0 57.090 28.212 -12.036 -ELW H12 H H 0 51.802 31.198 -7.678 -ELW H13 H H 0 50.231 31.746 -9.311 -ELW H14 H H 0 52.728 30.482 -12.242 +ELW C4 C1 C CR15 0 60.028 27.779 -3.131 +ELW C14 C2 C CR16 0 55.522 29.220 -6.313 +ELW C5 C3 C CT 0 58.713 26.983 -3.240 +ELW C11 C4 C CR16 0 53.940 30.779 -4.752 +ELW C7 C5 C CSP 0 57.645 27.794 -3.859 +ELW C8 C6 C CSP 0 56.780 28.449 -4.353 +ELW C9 C7 C CR6 0 55.741 29.236 -4.936 +ELW C10 C8 C CR16 0 54.933 30.035 -4.145 +ELW C13 C9 C CR6 0 54.485 29.988 -6.848 +ELW N2 N1 N NH0 0 60.515 26.073 -4.478 +ELW C3 C10 C CR15 0 61.007 27.199 -3.857 +ELW C1 C11 C CH3 0 61.316 25.205 -5.341 +ELW O6 O1 O OH1 0 58.269 26.474 -1.976 +ELW N12 N2 N N20 0 53.722 30.768 -6.081 +ELW N15 N3 N NH0 0 54.231 30.013 -8.246 +ELW N16 N4 N N20 0 55.174 29.465 -9.103 +ELW C17 C12 C CR5 0 54.732 29.615 -10.355 +ELW C18 C13 C C 0 55.500 29.125 -11.532 +ELW N19 N5 N NH2 0 56.656 28.517 -11.270 +ELW O20 O2 O O 0 55.074 29.283 -12.672 +ELW C21 C14 C CR56 0 53.476 30.292 -10.337 +ELW C22 C15 C CR56 0 53.178 30.545 -8.986 +ELW C23 C16 C CR16 0 51.991 31.202 -8.621 +ELW C24 C17 C CR16 0 51.126 31.606 -9.614 +ELW C25 C18 C CR6 0 51.446 31.350 -10.938 +ELW F26 F1 F F 0 50.561 31.766 -11.894 +ELW C27 C19 C CR16 0 52.583 30.708 -11.341 +ELW C28 C20 C CR5 0 59.182 25.867 -4.193 +ELW O29 O3 O O 0 58.472 24.967 -4.606 +ELW H1 H1 H H 0 60.118 28.567 -2.619 +ELW H2 H2 H H 0 56.063 28.673 -6.859 +ELW H3 H3 H H 0 53.390 31.323 -4.213 +ELW H4 H4 H H 0 55.057 30.072 -3.212 +ELW H5 H5 H H 0 61.882 27.521 -3.923 +ELW H6 H6 H H 0 61.004 24.291 -5.262 +ELW H7 H7 H H 0 62.247 25.251 -5.074 +ELW H8 H8 H H 0 61.230 25.496 -6.261 +ELW H9 H9 H H 0 57.608 25.963 -2.098 +ELW H10 H10 H H 0 57.141 28.213 -11.931 +ELW H11 H11 H H 0 56.935 28.419 -10.446 +ELW H12 H12 H H 0 51.789 31.367 -7.719 +ELW H13 H13 H H 0 50.323 32.053 -9.395 +ELW H14 H14 H H 0 52.770 30.552 -12.250 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ELW C4 C[5](C[5]C[5]CO)(C[5]N[5]H)(H){1|C<4>,1|O<1>} +ELW C14 C[6a](C[6a]N[5a]N[6a])(C[6a]C[6a]C)(H){1|H<1>,1|N<2>,2|C<3>} +ELW C5 C[5](C[5]C[5]H)(C[5]N[5]O)(CC)(OH){1|C<4>,1|H<1>} +ELW C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<2>,1|C<3>,1|N<3>} +ELW C7 C(C[5]C[5]2O)(CC[6a]) +ELW C8 C(C[6a]C[6a]2)(CC[5]) +ELW C9 C[6a](C[6a]C[6a]H)2(CC){1|H<1>,1|N<2>,1|N<3>} +ELW C10 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +ELW C13 C[6a](N[5a]C[5a,6a]N[5a])(C[6a]C[6a]H)(N[6a]C[6a]){1|C<2>,1|H<1>,4|C<3>} +ELW N2 N[5](C[5]C[5]H)(C[5]C[5]O)(CH3){1|C<2>,1|H<1>,1|O<2>} +ELW C3 C[5](C[5]C[5]H)(N[5]C[5]C)(H){1|C<2>,1|O<1>,1|O<2>} +ELW C1 C(N[5]C[5]2)(H)3 +ELW O6 O(C[5]C[5]2C)(H) +ELW N12 N[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +ELW N15 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a]){2|H<1>,5|C<3>} +ELW N16 N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|N<2>,3|C<3>} +ELW C17 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CNO){1|H<1>,3|C<3>} +ELW C18 C(C[5a]C[5a,6a]N[5a])(NHH)(O) +ELW N19 N(CC[5a]O)(H)2 +ELW O20 O(CC[5a]N) +ELW C21 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|F<1>,1|H<1>,2|C<3>} +ELW C22 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[6a]N[5a])(C[6a]C[6a]H){1|N<2>,2|H<1>,3|C<3>} +ELW C23 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|F<1>,1|N<2>,3|C<3>} +ELW C24 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]F)(H){1|C<3>,1|H<1>,1|N<3>} +ELW C25 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(F){1|H<1>,2|C<3>} +ELW F26 F(C[6a]C[6a]2) +ELW C27 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]F)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +ELW C28 C[5](C[5]C[5]CO)(N[5]C[5]C)(O){2|H<1>} +ELW O29 O(C[5]C[5]N[5]) +ELW H1 H(C[5]C[5]2) +ELW H2 H(C[6a]C[6a]2) +ELW H3 H(C[6a]C[6a]N[6a]) +ELW H4 H(C[6a]C[6a]2) +ELW H5 H(C[5]C[5]N[5]) +ELW H6 H(CN[5]HH) +ELW H7 H(CN[5]HH) +ELW H8 H(CN[5]HH) +ELW H9 H(OC[5]) +ELW H10 H(NCH) +ELW H11 H(NCH) +ELW H12 H(C[6a]C[5a,6a]C[6a]) +ELW H13 H(C[6a]C[6a]2) +ELW H14 H(C[6a]C[5a,6a]C[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ELW C18 O20 DOUBLE n 1.226 0.0100 1.226 0.0100 -ELW C25 F26 SINGLE n 1.365 0.0100 1.365 0.0100 -ELW C25 C27 SINGLE y 1.369 0.0100 1.369 0.0100 -ELW C21 C27 DOUBLE y 1.400 0.0100 1.400 0.0100 -ELW C18 N19 SINGLE n 1.325 0.0100 1.325 0.0100 -ELW C17 C18 SINGLE n 1.474 0.0142 1.474 0.0142 -ELW C24 C25 DOUBLE y 1.389 0.0100 1.389 0.0100 -ELW C17 C21 SINGLE y 1.421 0.0100 1.421 0.0100 -ELW C21 C22 SINGLE y 1.404 0.0100 1.404 0.0100 -ELW N16 C17 DOUBLE y 1.334 0.0100 1.334 0.0100 -ELW C23 C24 SINGLE y 1.377 0.0100 1.377 0.0100 -ELW C22 C23 DOUBLE y 1.398 0.0100 1.398 0.0100 -ELW N15 C22 SINGLE y 1.372 0.0100 1.372 0.0100 -ELW N15 N16 SINGLE y 1.371 0.0119 1.371 0.0119 -ELW C13 N15 SINGLE n 1.414 0.0112 1.414 0.0112 -ELW C14 C13 DOUBLE y 1.389 0.0146 1.389 0.0146 -ELW C13 N12 SINGLE y 1.337 0.0180 1.337 0.0180 -ELW C14 C9 SINGLE y 1.394 0.0100 1.394 0.0100 -ELW C11 N12 DOUBLE y 1.346 0.0171 1.346 0.0171 -ELW N2 C1 SINGLE n 1.460 0.0106 1.460 0.0106 -ELW N2 C3 SINGLE n 1.376 0.0175 1.376 0.0175 -ELW N2 C28 SINGLE n 1.379 0.0132 1.379 0.0132 -ELW C8 C9 SINGLE n 1.439 0.0132 1.439 0.0132 -ELW C9 C10 DOUBLE y 1.391 0.0100 1.391 0.0100 -ELW C11 C10 SINGLE y 1.386 0.0100 1.386 0.0100 -ELW C28 O29 DOUBLE n 1.215 0.0125 1.215 0.0125 -ELW C4 C3 DOUBLE n 1.365 0.0200 1.365 0.0200 -ELW C5 C28 SINGLE n 1.552 0.0110 1.552 0.0110 -ELW C7 C8 TRIPLE n 1.195 0.0100 1.195 0.0100 -ELW C5 C7 SINGLE n 1.474 0.0100 1.474 0.0100 -ELW C4 C5 SINGLE n 1.552 0.0110 1.552 0.0110 -ELW C5 O6 SINGLE n 1.417 0.0200 1.417 0.0200 -ELW C4 H1 SINGLE n 1.082 0.0130 0.943 0.0200 -ELW C14 H2 SINGLE n 1.082 0.0130 0.942 0.0168 -ELW C11 H3 SINGLE n 1.082 0.0130 0.944 0.0200 -ELW C10 H4 SINGLE n 1.082 0.0130 0.943 0.0166 -ELW C3 H5 SINGLE n 1.082 0.0130 0.942 0.0149 -ELW C1 H6 SINGLE n 1.089 0.0100 0.970 0.0148 -ELW C1 H7 SINGLE n 1.089 0.0100 0.970 0.0148 -ELW C1 H8 SINGLE n 1.089 0.0100 0.970 0.0148 -ELW O6 H9 SINGLE n 0.970 0.0120 0.848 0.0200 -ELW N19 H10 SINGLE n 1.016 0.0100 0.884 0.0200 -ELW N19 H11 SINGLE n 1.016 0.0100 0.884 0.0200 -ELW C23 H12 SINGLE n 1.082 0.0130 0.940 0.0168 -ELW C24 H13 SINGLE n 1.082 0.0130 0.940 0.0122 -ELW C27 H14 SINGLE n 1.082 0.0130 0.940 0.0102 +ELW C18 O20 DOUBLE n 1.227 0.0100 1.227 0.0100 +ELW C25 F26 SINGLE n 1.367 0.0100 1.367 0.0100 +ELW C25 C27 SINGLE y 1.369 0.0100 1.369 0.0100 +ELW C21 C27 DOUBLE y 1.405 0.0100 1.405 0.0100 +ELW C18 N19 SINGLE n 1.329 0.0100 1.329 0.0100 +ELW C17 C18 SINGLE n 1.470 0.0193 1.470 0.0193 +ELW C24 C25 DOUBLE y 1.389 0.0100 1.389 0.0100 +ELW C17 C21 SINGLE y 1.427 0.0100 1.427 0.0100 +ELW C21 C22 SINGLE y 1.405 0.0100 1.405 0.0100 +ELW N16 C17 DOUBLE y 1.335 0.0174 1.335 0.0174 +ELW C23 C24 SINGLE y 1.378 0.0106 1.378 0.0106 +ELW C22 C23 DOUBLE y 1.401 0.0100 1.401 0.0100 +ELW N15 C22 SINGLE y 1.385 0.0100 1.385 0.0100 +ELW N15 N16 SINGLE y 1.379 0.0148 1.379 0.0148 +ELW C13 N15 SINGLE n 1.409 0.0100 1.409 0.0100 +ELW C14 C13 DOUBLE y 1.389 0.0132 1.389 0.0132 +ELW C13 N12 SINGLE y 1.332 0.0101 1.332 0.0101 +ELW C14 C9 SINGLE y 1.395 0.0100 1.395 0.0100 +ELW C11 N12 DOUBLE y 1.344 0.0116 1.344 0.0116 +ELW N2 C1 SINGLE n 1.460 0.0109 1.460 0.0109 +ELW N2 C3 SINGLE n 1.374 0.0100 1.374 0.0100 +ELW N2 C28 SINGLE n 1.370 0.0154 1.370 0.0154 +ELW C8 C9 SINGLE n 1.428 0.0200 1.428 0.0200 +ELW C9 C10 DOUBLE y 1.389 0.0154 1.389 0.0154 +ELW C11 C10 SINGLE y 1.382 0.0100 1.382 0.0100 +ELW C28 O29 DOUBLE n 1.216 0.0122 1.216 0.0122 +ELW C4 C3 DOUBLE n 1.345 0.0200 1.345 0.0200 +ELW C5 C28 SINGLE n 1.548 0.0200 1.548 0.0200 +ELW C7 C8 TRIPLE n 1.192 0.0100 1.192 0.0100 +ELW C5 C7 SINGLE n 1.477 0.0100 1.477 0.0100 +ELW C4 C5 SINGLE n 1.548 0.0200 1.548 0.0200 +ELW C5 O6 SINGLE n 1.432 0.0100 1.432 0.0100 +ELW C4 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +ELW C14 H2 SINGLE n 1.085 0.0150 0.945 0.0181 +ELW C11 H3 SINGLE n 1.085 0.0150 0.943 0.0200 +ELW C10 H4 SINGLE n 1.085 0.0150 0.942 0.0173 +ELW C3 H5 SINGLE n 1.085 0.0150 0.934 0.0100 +ELW C1 H6 SINGLE n 1.092 0.0100 0.969 0.0154 +ELW C1 H7 SINGLE n 1.092 0.0100 0.969 0.0154 +ELW C1 H8 SINGLE n 1.092 0.0100 0.969 0.0154 +ELW O6 H9 SINGLE n 0.972 0.0180 0.844 0.0200 +ELW N19 H10 SINGLE n 1.013 0.0120 0.874 0.0200 +ELW N19 H11 SINGLE n 1.013 0.0120 0.874 0.0200 +ELW C23 H12 SINGLE n 1.085 0.0150 0.941 0.0169 +ELW C24 H13 SINGLE n 1.085 0.0150 0.944 0.0200 +ELW C27 H14 SINGLE n 1.085 0.0150 0.941 0.0115 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -127,80 +176,81 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ELW C3 C4 C5 110.620 2.72 -ELW C3 C4 H1 125.323 1.50 -ELW C5 C4 H1 124.058 1.51 -ELW C13 C14 C9 119.562 1.50 -ELW C13 C14 H2 120.853 1.50 -ELW C9 C14 H2 119.586 1.50 -ELW C28 C5 C7 111.185 2.75 -ELW C28 C5 C4 102.792 1.88 -ELW C28 C5 O6 110.215 3.00 -ELW C7 C5 C4 111.185 2.75 -ELW C7 C5 O6 108.010 1.83 -ELW C4 C5 O6 110.215 3.00 -ELW N12 C11 C10 122.570 1.50 -ELW N12 C11 H3 118.762 1.50 -ELW C10 C11 H3 118.668 1.50 -ELW C8 C7 C5 175.946 2.62 -ELW C9 C8 C7 176.836 2.09 -ELW C14 C9 C8 120.455 1.50 -ELW C14 C9 C10 119.090 1.50 -ELW C8 C9 C10 120.455 1.50 -ELW C9 C10 C11 118.695 1.50 -ELW C9 C10 H4 120.772 1.50 -ELW C11 C10 H4 120.533 1.50 -ELW N15 C13 C14 121.218 1.50 -ELW N15 C13 N12 115.658 1.50 -ELW C14 C13 N12 123.125 1.50 -ELW C1 N2 C3 121.946 3.00 -ELW C1 N2 C28 122.508 1.50 -ELW C3 N2 C28 110.957 1.50 -ELW N2 C3 C4 107.801 2.39 -ELW N2 C3 H5 126.716 1.50 -ELW C4 C3 H5 125.483 1.50 -ELW N2 C1 H6 109.525 1.50 -ELW N2 C1 H7 109.525 1.50 -ELW N2 C1 H8 109.525 1.50 -ELW H6 C1 H7 109.462 1.50 -ELW H6 C1 H8 109.462 1.50 -ELW H7 C1 H8 109.462 1.50 -ELW C5 O6 H9 108.714 2.31 -ELW C13 N12 C11 116.960 1.50 -ELW C22 N15 N16 109.653 1.50 -ELW C22 N15 C13 128.878 2.53 -ELW N16 N15 C13 121.469 1.62 -ELW C17 N16 N15 106.325 1.50 -ELW C18 C17 C21 128.804 3.00 -ELW C18 C17 N16 121.587 2.60 -ELW C21 C17 N16 109.610 1.50 -ELW O20 C18 N19 123.370 1.50 -ELW O20 C18 C17 120.760 1.50 -ELW N19 C18 C17 115.870 1.50 -ELW C18 N19 H10 119.254 3.00 -ELW C18 N19 H11 119.254 3.00 -ELW H10 N19 H11 121.493 3.00 -ELW C27 C21 C17 134.030 1.50 -ELW C27 C21 C22 119.289 1.50 -ELW C17 C21 C22 106.680 1.62 -ELW C21 C22 C23 121.616 1.50 -ELW C21 C22 N15 107.731 1.50 -ELW C23 C22 N15 130.653 1.50 -ELW C24 C23 C22 118.047 1.50 -ELW C24 C23 H12 120.936 1.50 -ELW C22 C23 H12 121.017 1.50 -ELW C25 C24 C23 119.374 1.50 -ELW C25 C24 H13 120.257 1.50 -ELW C23 C24 H13 120.369 1.50 -ELW F26 C25 C27 118.082 1.50 -ELW F26 C25 C24 117.282 1.50 -ELW C27 C25 C24 124.633 1.50 -ELW C25 C27 C21 117.042 1.50 -ELW C25 C27 H14 122.086 1.50 -ELW C21 C27 H14 120.872 1.50 -ELW N2 C28 O29 126.451 1.50 -ELW N2 C28 C5 108.929 1.65 -ELW O29 C28 C5 124.620 2.31 +ELW C3 C4 C5 110.726 3.00 +ELW C3 C4 H1 125.605 1.50 +ELW C5 C4 H1 123.669 3.00 +ELW C13 C14 C9 119.547 1.59 +ELW C13 C14 H2 120.892 1.50 +ELW C9 C14 H2 119.561 1.50 +ELW C28 C5 C7 110.789 3.00 +ELW C28 C5 C4 102.847 3.00 +ELW C28 C5 O6 112.386 3.00 +ELW C7 C5 C4 110.789 3.00 +ELW C7 C5 O6 109.065 3.00 +ELW C4 C5 O6 112.386 3.00 +ELW N12 C11 C10 122.450 1.50 +ELW N12 C11 H3 118.690 1.50 +ELW C10 C11 H3 118.860 1.50 +ELW C8 C7 C5 180.000 3.00 +ELW C9 C8 C7 180.000 3.00 +ELW C14 C9 C8 120.469 1.67 +ELW C14 C9 C10 119.061 1.50 +ELW C8 C9 C10 120.469 1.67 +ELW C9 C10 C11 118.756 1.50 +ELW C9 C10 H4 120.721 1.50 +ELW C11 C10 H4 120.523 1.50 +ELW N15 C13 C14 120.466 1.50 +ELW N15 C13 N12 116.426 1.50 +ELW C14 C13 N12 123.108 1.50 +ELW C1 N2 C3 124.882 3.00 +ELW C1 N2 C28 123.616 1.50 +ELW C3 N2 C28 111.502 1.50 +ELW N2 C3 C4 108.690 1.50 +ELW N2 C3 H5 126.113 1.62 +ELW C4 C3 H5 125.197 1.50 +ELW N2 C1 H6 109.479 1.50 +ELW N2 C1 H7 109.479 1.50 +ELW N2 C1 H8 109.479 1.50 +ELW H6 C1 H7 109.447 1.93 +ELW H6 C1 H8 109.447 1.93 +ELW H7 C1 H8 109.447 1.93 +ELW C5 O6 H9 108.387 3.00 +ELW C13 N12 C11 117.077 1.50 +ELW C22 N15 N16 110.425 1.50 +ELW C22 N15 C13 130.598 1.50 +ELW N16 N15 C13 118.977 1.50 +ELW C17 N16 N15 106.046 1.50 +ELW C18 C17 C21 127.635 1.50 +ELW C18 C17 N16 122.793 3.00 +ELW C21 C17 N16 109.572 1.50 +ELW O20 C18 N19 123.711 1.50 +ELW O20 C18 C17 120.615 1.50 +ELW N19 C18 C17 115.674 1.50 +ELW C18 N19 H10 119.795 3.00 +ELW C18 N19 H11 119.795 3.00 +ELW H10 N19 H11 120.410 3.00 +ELW C27 C21 C17 133.327 1.55 +ELW C27 C21 C22 119.556 1.50 +ELW C17 C21 C22 107.117 3.00 +ELW C21 C22 C23 121.148 1.50 +ELW C21 C22 N15 106.841 1.50 +ELW C23 C22 N15 132.011 1.50 +ELW C24 C23 C22 118.106 1.50 +ELW C24 C23 H12 120.976 1.50 +ELW C22 C23 H12 120.918 1.50 +ELW C25 C24 C23 119.380 1.50 +ELW C25 C24 H13 120.300 1.50 +ELW C23 C24 H13 120.320 1.50 +ELW F26 C25 C27 118.148 1.50 +ELW F26 C25 C24 117.273 1.50 +ELW C27 C25 C24 124.580 1.50 +ELW C25 C27 C21 117.230 1.50 +ELW C25 C27 H14 121.914 1.50 +ELW C21 C27 H14 120.856 1.50 +ELW N2 C28 O29 125.782 1.71 +ELW N2 C28 C5 109.259 2.80 +ELW O29 C28 C5 124.959 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -211,34 +261,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ELW sp2_sp2_1 N2 C3 C4 C5 0.000 5.0 2 -ELW sp2_sp3_14 C3 C4 C5 C7 120.000 10.0 6 -ELW const_51 C22 N15 N16 C17 0.000 10.0 2 -ELW const_17 C21 C22 N15 N16 0.000 10.0 2 -ELW const_30 C18 C17 N16 N15 180.000 10.0 2 -ELW sp2_sp2_18 C21 C17 C18 O20 0.000 5.0 2 -ELW const_28 C18 C17 C21 C27 0.000 10.0 2 -ELW sp2_sp2_15 O20 C18 N19 H10 0.000 5.0 2 -ELW const_54 C13 C14 C9 C8 180.000 10.0 2 -ELW const_sp2_sp2_3 N15 C13 C14 C9 180.000 5.0 2 -ELW const_21 C27 C21 C22 C23 0.000 10.0 2 -ELW const_33 C17 C21 C27 C25 180.000 10.0 2 -ELW const_47 C21 C22 C23 C24 0.000 10.0 2 -ELW const_43 C22 C23 C24 C25 0.000 10.0 2 -ELW const_40 C23 C24 C25 F26 180.000 10.0 2 -ELW const_37 F26 C25 C27 C21 180.000 10.0 2 -ELW sp3_sp3_2 C7 C5 O6 H9 60.000 10.0 3 -ELW sp2_sp3_5 O29 C28 C5 C7 -60.000 10.0 6 -ELW const_sp2_sp2_7 C10 C11 N12 C13 0.000 5.0 2 -ELW const_sp2_sp2_9 C9 C10 C11 N12 0.000 5.0 2 -ELW other_tor_3 C5 C7 C8 C9 180.000 10.0 1 -ELW other_tor_1 C7 C8 C9 C14 90.000 10.0 1 -ELW const_14 C11 C10 C9 C8 180.000 10.0 2 -ELW const_sp2_sp2_6 N15 C13 N12 C11 180.000 5.0 2 -ELW sp2_sp2_21 C14 C13 N15 C22 180.000 5.0 2 -ELW sp2_sp2_6 C4 C3 N2 C1 180.000 5.0 2 -ELW sp2_sp3_7 C3 N2 C1 H6 150.000 10.0 6 -ELW sp2_sp2_12 O29 C28 N2 C1 0.000 5.0 2 +ELW sp2_sp2_1 N2 C3 C4 C5 0.000 5.0 1 +ELW sp2_sp3_1 C3 C4 C5 C7 120.000 20.0 6 +ELW const_0 C22 N15 N16 C17 0.000 0.0 1 +ELW const_1 C21 C22 N15 N16 0.000 0.0 1 +ELW const_2 C18 C17 N16 N15 180.000 0.0 1 +ELW sp2_sp2_2 C21 C17 C18 O20 0.000 5.0 2 +ELW const_3 C18 C17 C21 C27 0.000 0.0 1 +ELW sp2_sp2_3 O20 C18 N19 H10 0.000 5.0 2 +ELW const_4 C13 C14 C9 C8 180.000 0.0 1 +ELW const_5 N15 C13 C14 C9 180.000 0.0 1 +ELW const_6 C27 C21 C22 C23 0.000 0.0 1 +ELW const_7 C17 C21 C27 C25 180.000 0.0 1 +ELW const_8 C21 C22 C23 C24 0.000 0.0 1 +ELW const_9 C22 C23 C24 C25 0.000 0.0 1 +ELW const_10 C23 C24 C25 F26 180.000 0.0 1 +ELW const_11 F26 C25 C27 C21 180.000 0.0 1 +ELW sp3_sp3_1 C7 C5 O6 H9 60.000 10.0 3 +ELW sp2_sp3_2 O29 C28 C5 C7 -60.000 20.0 6 +ELW const_12 C10 C11 N12 C13 0.000 0.0 1 +ELW const_13 C9 C10 C11 N12 0.000 0.0 1 +ELW const_14 C11 C10 C9 C8 180.000 0.0 1 +ELW const_15 N15 C13 N12 C11 180.000 0.0 1 +ELW sp2_sp2_4 C14 C13 N15 C22 180.000 5.0 2 +ELW sp2_sp2_5 C4 C3 N2 C1 180.000 5.0 1 +ELW sp2_sp3_3 C3 N2 C1 H6 150.000 20.0 6 +ELW sp2_sp2_6 O29 C28 N2 C1 0.000 5.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -247,76 +296,117 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -ELW chir_1 C5 O6 C28 C7 negative +ELW chir_1 C5 O6 C28 C7 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ELW plan-1 C13 0.020 -ELW plan-1 C17 0.020 -ELW plan-1 C18 0.020 -ELW plan-1 C21 0.020 -ELW plan-1 C22 0.020 -ELW plan-1 C23 0.020 -ELW plan-1 C24 0.020 -ELW plan-1 C25 0.020 -ELW plan-1 C27 0.020 -ELW plan-1 F26 0.020 -ELW plan-1 H12 0.020 -ELW plan-1 H13 0.020 -ELW plan-1 H14 0.020 -ELW plan-1 N15 0.020 -ELW plan-1 N16 0.020 -ELW plan-2 C10 0.020 -ELW plan-2 C11 0.020 -ELW plan-2 C13 0.020 -ELW plan-2 C14 0.020 -ELW plan-2 C8 0.020 -ELW plan-2 C9 0.020 -ELW plan-2 H2 0.020 -ELW plan-2 H3 0.020 -ELW plan-2 H4 0.020 -ELW plan-2 N12 0.020 -ELW plan-2 N15 0.020 -ELW plan-3 C3 0.020 -ELW plan-3 C4 0.020 -ELW plan-3 C5 0.020 -ELW plan-3 H1 0.020 -ELW plan-4 C3 0.020 -ELW plan-4 C4 0.020 -ELW plan-4 H5 0.020 -ELW plan-4 N2 0.020 -ELW plan-5 C17 0.020 -ELW plan-5 C18 0.020 -ELW plan-5 N19 0.020 -ELW plan-5 O20 0.020 -ELW plan-6 C18 0.020 -ELW plan-6 H10 0.020 -ELW plan-6 H11 0.020 -ELW plan-6 N19 0.020 -ELW plan-7 C28 0.020 -ELW plan-7 C5 0.020 -ELW plan-7 N2 0.020 -ELW plan-7 O29 0.020 +ELW plan-1 C10 0.020 +ELW plan-1 C11 0.020 +ELW plan-1 C13 0.020 +ELW plan-1 C14 0.020 +ELW plan-1 C8 0.020 +ELW plan-1 C9 0.020 +ELW plan-1 H2 0.020 +ELW plan-1 H3 0.020 +ELW plan-1 H4 0.020 +ELW plan-1 N12 0.020 +ELW plan-1 N15 0.020 +ELW plan-2 C13 0.020 +ELW plan-2 C17 0.020 +ELW plan-2 C18 0.020 +ELW plan-2 C21 0.020 +ELW plan-2 C22 0.020 +ELW plan-2 C23 0.020 +ELW plan-2 C27 0.020 +ELW plan-2 N15 0.020 +ELW plan-2 N16 0.020 +ELW plan-3 C17 0.020 +ELW plan-3 C21 0.020 +ELW plan-3 C22 0.020 +ELW plan-3 C23 0.020 +ELW plan-3 C24 0.020 +ELW plan-3 C25 0.020 +ELW plan-3 C27 0.020 +ELW plan-3 F26 0.020 +ELW plan-3 H12 0.020 +ELW plan-3 H13 0.020 +ELW plan-3 H14 0.020 +ELW plan-3 N15 0.020 +ELW plan-4 C3 0.020 +ELW plan-4 C4 0.020 +ELW plan-4 C5 0.020 +ELW plan-4 H1 0.020 +ELW plan-5 C1 0.020 +ELW plan-5 C28 0.020 +ELW plan-5 C3 0.020 +ELW plan-5 N2 0.020 +ELW plan-6 C3 0.020 +ELW plan-6 C4 0.020 +ELW plan-6 H5 0.020 +ELW plan-6 N2 0.020 +ELW plan-7 C17 0.020 +ELW plan-7 C18 0.020 +ELW plan-7 N19 0.020 +ELW plan-7 O20 0.020 +ELW plan-8 C18 0.020 +ELW plan-8 H10 0.020 +ELW plan-8 H11 0.020 +ELW plan-8 N19 0.020 +ELW plan-9 C28 0.020 +ELW plan-9 C5 0.020 +ELW plan-9 N2 0.020 +ELW plan-9 O29 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ELW ring-1 C4 NO +ELW ring-1 C5 NO +ELW ring-1 N2 NO +ELW ring-1 C3 NO +ELW ring-1 C28 NO +ELW ring-2 C14 YES +ELW ring-2 C11 YES +ELW ring-2 C9 YES +ELW ring-2 C10 YES +ELW ring-2 C13 YES +ELW ring-2 N12 YES +ELW ring-3 N15 YES +ELW ring-3 N16 YES +ELW ring-3 C17 YES +ELW ring-3 C21 YES +ELW ring-3 C22 YES +ELW ring-4 C21 YES +ELW ring-4 C22 YES +ELW ring-4 C23 YES +ELW ring-4 C24 YES +ELW ring-4 C25 YES +ELW ring-4 C27 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -ELW InChI InChI 1.03 InChI=1S/C20H14FN5O3/c1-25-9-7-20(29,19(25)28)6-4-12-5-8-23-16(10-12)26-15-3-2-13(21)11-14(15)17(24-26)18(22)27/h2-3,5,7-11,29H,1H3,(H2,22,27)/t20-/m0/s1 -ELW InChIKey InChI 1.03 ZZMZSZVGWQGKCR-FQEVSTJZSA-N -ELW SMILES_CANONICAL CACTVS 3.385 CN1C=C[C@@](O)(C#Cc2ccnc(c2)n3nc(C(N)=O)c4cc(F)ccc34)C1=O -ELW SMILES CACTVS 3.385 CN1C=C[C](O)(C#Cc2ccnc(c2)n3nc(C(N)=O)c4cc(F)ccc34)C1=O -ELW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CN1C=C[C@](C1=O)(C#Cc2ccnc(c2)n3c4ccc(cc4c(n3)C(=O)N)F)O -ELW SMILES "OpenEye OEToolkits" 2.0.6 CN1C=CC(C1=O)(C#Cc2ccnc(c2)n3c4ccc(cc4c(n3)C(=O)N)F)O +ELW InChI InChI 1.03 "InChI=1S/C20H14FN5O3/c1-25-9-7-20(29,19(25)28)6-4-12-5-8-23-16(10-12)26-15-3-2-13(21)11-14(15)17(24-26)18(22)27/h2-3,5,7-11,29H,1H3,(H2,22,27)/t20-/m0/s1" +ELW InChIKey InChI 1.03 ZZMZSZVGWQGKCR-FQEVSTJZSA-N +ELW SMILES_CANONICAL CACTVS 3.385 "CN1C=C[C@@](O)(C#Cc2ccnc(c2)n3nc(C(N)=O)c4cc(F)ccc34)C1=O" +ELW SMILES CACTVS 3.385 "CN1C=C[C](O)(C#Cc2ccnc(c2)n3nc(C(N)=O)c4cc(F)ccc34)C1=O" +ELW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1C=C[C@](C1=O)(C#Cc2ccnc(c2)n3c4ccc(cc4c(n3)C(=O)N)F)O" +ELW SMILES "OpenEye OEToolkits" 2.0.6 "CN1C=CC(C1=O)(C#Cc2ccnc(c2)n3c4ccc(cc4c(n3)C(=O)N)F)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ELW acedrg 243 "dictionary generator" -ELW acedrg_database 11 "data source" -ELW rdkit 2017.03.2 "Chemoinformatics tool" -ELW refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ELW acedrg 326 "dictionary generator" +ELW acedrg_database 12 "data source" +ELW rdkit 2023.03.3 "Chemoinformatics tool" +ELW servalcat 0.4.120 'optimization tool' diff --git a/e/ELZ.cif b/e/ELZ.cif index 26a69900b..1be1da3f4 100644 --- a/e/ELZ.cif +++ b/e/ELZ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,159 +7,229 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ELZ ELZ 10-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrolidin-3-yl]ethynyl]-~{N}3-(oxan-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide NON-POLYMER 63 36 . -# +ELZ ELZ "10-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrolidin-3-yl]ethynyl]-~{N}3-(oxan-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide" NON-POLYMER 63 36 . + data_comp_ELZ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ELZ C4 C CH2 0 156.467 43.948 -2.829 -ELZ C14 C CH2 0 164.860 41.985 -7.413 -ELZ C5 C CT 0 157.556 45.028 -2.785 -ELZ C11 C CR16 0 162.878 42.124 -4.429 -ELZ C7 C CSP 0 158.798 44.592 -3.453 -ELZ C8 C CSP 0 159.773 44.132 -3.971 -ELZ C9 C CR6 0 160.883 43.465 -4.599 -ELZ C10 C CR16 0 161.820 42.778 -3.832 -ELZ C12 C CR6 0 163.042 42.141 -5.815 -ELZ N2 N NR5 0 155.841 45.771 -4.139 -ELZ C3 C CH2 0 155.551 44.365 -3.962 -ELZ C1 C CH3 0 154.987 46.627 -4.945 -ELZ O6 O OH1 0 157.850 45.354 -1.459 -ELZ O13 O O2 0 164.083 41.447 -6.360 -ELZ C15 C CH2 0 164.202 41.526 -8.658 -ELZ N16 N NR5 0 163.029 42.342 -8.978 -ELZ C17 C CR5 0 162.127 42.904 -8.103 -ELZ N18 N NRD5 0 161.222 43.582 -8.777 -ELZ C19 C CR5 0 161.507 43.480 -10.116 -ELZ C20 C C 0 160.662 44.143 -11.134 -ELZ N21 N NH2 0 159.485 44.616 -10.728 -ELZ O22 O O 0 161.051 44.256 -12.301 -ELZ C23 C CR5 0 162.646 42.716 -10.263 -ELZ C24 C C 0 163.342 42.296 -11.499 -ELZ O25 O O 0 164.509 42.639 -11.740 -ELZ N26 N NH1 0 162.605 41.541 -12.347 -ELZ C27 C CH1 0 163.069 41.040 -13.638 -ELZ C28 C CH2 0 163.733 39.683 -13.474 -ELZ C29 C CH2 0 164.062 39.081 -14.820 -ELZ O30 O O2 0 162.904 39.007 -15.648 -ELZ C31 C CH2 0 162.353 40.296 -15.909 -ELZ C32 C CH2 0 161.918 40.971 -14.630 -ELZ C33 C CR6 0 162.087 42.818 -6.623 -ELZ C34 C CR16 0 161.021 43.474 -5.988 -ELZ C35 C CR5 0 156.938 46.197 -3.499 -ELZ O36 O O 0 157.360 47.337 -3.499 -ELZ H1 H H 0 156.856 43.064 -3.003 -ELZ H2 H H 0 155.975 43.916 -1.980 -ELZ H3 H H 0 164.881 42.964 -7.374 -ELZ H4 H H 0 165.776 41.638 -7.371 -ELZ H5 H H 0 163.503 41.666 -3.894 -ELZ H6 H H 0 161.735 42.761 -2.894 -ELZ H7 H H 0 154.610 44.230 -3.724 -ELZ H8 H H 0 155.749 43.862 -4.780 -ELZ H9 H H 0 155.534 47.257 -5.445 -ELZ H10 H H 0 154.378 47.116 -4.366 -ELZ H11 H H 0 154.475 46.082 -5.566 -ELZ H12 H H 0 158.399 46.004 -1.439 -ELZ H13 H H 0 163.923 40.596 -8.556 -ELZ H14 H H 0 164.846 41.572 -9.387 -ELZ H15 H H 0 159.234 44.518 -9.885 -ELZ H16 H H 0 158.963 45.029 -11.311 -ELZ H17 H H 0 161.792 41.333 -12.105 -ELZ H18 H H 0 163.742 41.665 -14.005 -ELZ H19 H H 0 164.546 39.783 -12.954 -ELZ H20 H H 0 163.137 39.090 -12.989 -ELZ H21 H H 0 164.425 38.178 -14.697 -ELZ H22 H H 0 164.745 39.625 -15.267 -ELZ H23 H H 0 161.582 40.198 -16.508 -ELZ H24 H H 0 163.024 40.848 -16.363 -ELZ H25 H H 0 161.606 41.868 -14.825 -ELZ H26 H H 0 161.182 40.476 -14.236 -ELZ H27 H H 0 160.391 43.931 -6.500 +ELZ C4 C1 C CH2 0 6.651 -1.103 -3.409 +ELZ C14 C2 C CH2 0 -1.532 3.840 -0.582 +ELZ C5 C3 C CT 0 6.661 -0.261 -2.137 +ELZ C11 C4 C CR16 0 2.005 3.913 -1.658 +ELZ C7 C5 C CSP 0 5.387 0.457 -1.917 +ELZ C8 C6 C CSP 0 4.375 1.062 -1.735 +ELZ C9 C7 C CR6 0 3.190 1.825 -1.504 +ELZ C10 C8 C CR16 0 3.134 3.168 -1.878 +ELZ C12 C9 C CR6 0 0.896 3.343 -1.044 +ELZ N2 N1 N NH0 0 6.749 -2.504 -1.535 +ELZ C3 C10 C CH2 0 6.361 -2.513 -2.939 +ELZ C1 C11 C CH3 0 6.916 -3.744 -0.780 +ELZ O6 O1 O OH1 0 7.719 0.690 -2.187 +ELZ O13 O2 O O 0 -0.180 4.178 -0.889 +ELZ C15 C12 C CH2 0 -1.545 3.174 0.767 +ELZ N16 N2 N NH0 0 -1.301 1.740 0.641 +ELZ C17 C13 C CR5 0 -0.193 1.221 0.005 +ELZ N18 N3 N N20 0 -0.235 -0.096 0.020 +ELZ C19 C14 C CR5 0 -1.379 -0.482 0.671 +ELZ C20 C15 C C 0 -1.659 -1.931 0.871 +ELZ N21 N4 N NH2 0 -0.850 -2.787 0.248 +ELZ O22 O3 O O 0 -2.608 -2.304 1.574 +ELZ C23 C16 C CR5 0 -2.056 0.649 1.130 +ELZ C24 C17 C C 0 -3.347 0.856 1.839 +ELZ O25 O4 O O 0 -3.488 1.773 2.664 +ELZ N26 N5 N NH1 0 -4.299 -0.094 1.658 +ELZ C27 C18 C CH1 0 -5.566 -0.161 2.394 +ELZ C28 C19 C CH2 0 -5.403 -0.979 3.676 +ELZ C29 C20 C CH2 0 -6.715 -1.303 4.367 +ELZ O30 O5 O O2 0 -7.848 -0.787 3.671 +ELZ C31 C21 C CH2 0 -7.966 -1.027 2.270 +ELZ C32 C22 C CH2 0 -6.693 -0.703 1.510 +ELZ C33 C23 C CR6 0 0.905 1.979 -0.652 +ELZ C34 C24 C CR16 0 2.077 1.251 -0.906 +ELZ C35 C25 C CR5 0 6.908 -1.271 -1.034 +ELZ O36 O6 O O 0 7.201 -0.967 0.109 +ELZ H1 H1 H H 0 5.957 -0.792 -4.030 +ELZ H2 H2 H H 0 7.523 -1.059 -3.860 +ELZ H3 H3 H H 0 -2.081 4.651 -0.557 +ELZ H4 H4 H H 0 -1.889 3.231 -1.262 +ELZ H5 H5 H H 0 1.982 4.818 -1.918 +ELZ H6 H6 H H 0 3.880 3.570 -2.290 +ELZ H7 H7 H H 0 5.407 -2.728 -3.037 +ELZ H8 H8 H H 0 6.889 -3.168 -3.450 +ELZ H9 H9 H H 0 7.546 -3.602 -0.050 +ELZ H10 H10 H H 0 7.259 -4.445 -1.364 +ELZ H11 H11 H H 0 6.056 -4.020 -0.415 +ELZ H12 H12 H H 0 7.763 1.107 -1.450 +ELZ H13 H13 H H 0 -0.860 3.568 1.345 +ELZ H14 H14 H H 0 -2.422 3.338 1.152 +ELZ H15 H15 H H 0 -0.988 -3.646 0.333 +ELZ H16 H16 H H 0 -0.187 -2.496 -0.243 +ELZ H17 H17 H H 0 -4.156 -0.702 1.051 +ELZ H18 H18 H H 0 -5.825 0.756 2.660 +ELZ H19 H19 H H 0 -4.945 -1.811 3.461 +ELZ H20 H20 H H 0 -4.836 -0.483 4.293 +ELZ H21 H21 H H 0 -6.804 -2.276 4.448 +ELZ H22 H22 H H 0 -6.701 -0.926 5.273 +ELZ H23 H23 H H 0 -8.699 -0.479 1.915 +ELZ H24 H24 H H 0 -8.197 -1.969 2.124 +ELZ H25 H25 H H 0 -6.895 -0.044 0.822 +ELZ H26 H26 H H 0 -6.381 -1.509 1.061 +ELZ H27 H27 H H 0 2.127 0.352 -0.645 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ELZ C4 C[5](C[5]C[5]CO)(C[5]N[5]HH)(H)2{1|C<4>,1|O<1>} +ELZ C14 C(CN[5a]HH)(OC[6a])(H)2 +ELZ C5 C[5](C[5]C[5]HH)(C[5]N[5]O)(CC)(OH){1|C<4>,2|H<1>} +ELZ C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,2|C<3>} +ELZ C7 C(C[5]C[5]2O)(CC[6a]) +ELZ C8 C(C[6a]C[6a]2)(CC[5]) +ELZ C9 C[6a](C[6a]C[6a]H)2(CC){1|H<1>,2|C<3>} +ELZ C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +ELZ C12 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(OC){1|C<3>,1|N<2>,1|N<3>,2|H<1>} +ELZ N2 N[5](C[5]C[5]HH)(C[5]C[5]O)(CH3){1|C<2>,1|O<2>,2|H<1>} +ELZ C3 C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<2>,1|O<1>,1|O<2>} +ELZ C1 C(N[5]C[5]2)(H)3 +ELZ O6 O(C[5]C[5]2C)(H) +ELZ O13 O(C[6a]C[6a]2)(CCHH) +ELZ C15 C(N[5a]C[5a]2)(CHHO)(H)2 +ELZ N16 N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCHH){3|C<3>} +ELZ C17 C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a]){1|H<1>,1|O<2>,4|C<3>} +ELZ N18 N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|C<4>,3|C<3>} +ELZ C19 C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO){1|C<3>,1|C<4>} +ELZ C20 C(C[5a]C[5a]N[5a])(NHH)(O) +ELZ N21 N(CC[5a]O)(H)2 +ELZ O22 O(CC[5a]N) +ELZ C23 C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CNO){1|C<3>} +ELZ C24 C(C[5a]C[5a]N[5a])(NC[6]H)(O) +ELZ O25 O(CC[5a]N) +ELZ N26 N(C[6]C[6]2H)(CC[5a]O)(H) +ELZ C27 C[6](C[6]C[6]HH)2(NCH)(H){1|O<2>,4|H<1>} +ELZ C28 C[6](C[6]C[6]HN)(C[6]O[6]HH)(H)2{1|C<4>,2|H<1>} +ELZ C29 C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|N<3>,3|H<1>} +ELZ O30 O[6](C[6]C[6]HH)2{1|C<4>,4|H<1>} +ELZ C31 C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|N<3>,3|H<1>} +ELZ C32 C[6](C[6]C[6]HN)(C[6]O[6]HH)(H)2{1|C<4>,2|H<1>} +ELZ C33 C[6a](C[5a]N[5a]2)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<2>,1|C<4>,1|H<1>,3|C<3>} +ELZ C34 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<2>} +ELZ C35 C[5](C[5]C[5]CO)(N[5]C[5]C)(O){4|H<1>} +ELZ O36 O(C[5]C[5]N[5]) +ELZ H1 H(C[5]C[5]2H) +ELZ H2 H(C[5]C[5]2H) +ELZ H3 H(CCHO) +ELZ H4 H(CCHO) +ELZ H5 H(C[6a]C[6a]2) +ELZ H6 H(C[6a]C[6a]2) +ELZ H7 H(C[5]C[5]N[5]H) +ELZ H8 H(C[5]C[5]N[5]H) +ELZ H9 H(CN[5]HH) +ELZ H10 H(CN[5]HH) +ELZ H11 H(CN[5]HH) +ELZ H12 H(OC[5]) +ELZ H13 H(CN[5a]CH) +ELZ H14 H(CN[5a]CH) +ELZ H15 H(NCH) +ELZ H16 H(NCH) +ELZ H17 H(NC[6]C) +ELZ H18 H(C[6]C[6]2N) +ELZ H19 H(C[6]C[6]2H) +ELZ H20 H(C[6]C[6]2H) +ELZ H21 H(C[6]C[6]O[6]H) +ELZ H22 H(C[6]C[6]O[6]H) +ELZ H23 H(C[6]C[6]O[6]H) +ELZ H24 H(C[6]C[6]O[6]H) +ELZ H25 H(C[6]C[6]2H) +ELZ H26 H(C[6]C[6]2H) +ELZ H27 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ELZ O30 C31 SINGLE n 1.423 0.0100 1.423 0.0100 -ELZ C29 O30 SINGLE n 1.423 0.0100 1.423 0.0100 -ELZ C31 C32 SINGLE n 1.508 0.0118 1.508 0.0118 -ELZ C28 C29 SINGLE n 1.508 0.0118 1.508 0.0118 -ELZ C27 C32 SINGLE n 1.518 0.0105 1.518 0.0105 -ELZ C27 C28 SINGLE n 1.518 0.0105 1.518 0.0105 -ELZ N26 C27 SINGLE n 1.458 0.0100 1.458 0.0100 -ELZ C20 O22 DOUBLE n 1.235 0.0149 1.235 0.0149 -ELZ C24 N26 SINGLE n 1.349 0.0100 1.349 0.0100 -ELZ C24 O25 DOUBLE n 1.239 0.0100 1.239 0.0100 -ELZ C23 C24 SINGLE n 1.476 0.0100 1.476 0.0100 -ELZ C20 N21 SINGLE n 1.329 0.0100 1.329 0.0100 -ELZ C19 C20 SINGLE n 1.473 0.0147 1.473 0.0147 -ELZ C19 C23 DOUBLE y 1.384 0.0100 1.384 0.0100 -ELZ N16 C23 SINGLE y 1.380 0.0148 1.380 0.0148 -ELZ N18 C19 SINGLE y 1.378 0.0125 1.378 0.0125 -ELZ C15 N16 SINGLE n 1.464 0.0100 1.464 0.0100 -ELZ N16 C17 SINGLE y 1.367 0.0100 1.367 0.0100 -ELZ C17 N18 DOUBLE y 1.312 0.0100 1.312 0.0100 -ELZ C14 C15 SINGLE n 1.498 0.0200 1.498 0.0200 -ELZ C17 C33 SINGLE n 1.468 0.0100 1.468 0.0100 -ELZ C14 O13 SINGLE n 1.422 0.0136 1.422 0.0136 -ELZ C33 C34 DOUBLE y 1.392 0.0100 1.392 0.0100 -ELZ C12 C33 SINGLE y 1.404 0.0100 1.404 0.0100 -ELZ C12 O13 SINGLE n 1.362 0.0100 1.362 0.0100 -ELZ C9 C34 SINGLE y 1.394 0.0100 1.394 0.0100 -ELZ C11 C12 DOUBLE y 1.390 0.0100 1.390 0.0100 -ELZ N2 C1 SINGLE n 1.452 0.0100 1.452 0.0100 -ELZ C8 C9 SINGLE n 1.439 0.0132 1.439 0.0132 -ELZ C9 C10 DOUBLE y 1.394 0.0102 1.394 0.0102 -ELZ C11 C10 SINGLE y 1.379 0.0100 1.379 0.0100 -ELZ N2 C3 SINGLE n 1.447 0.0200 1.447 0.0200 -ELZ N2 C35 SINGLE n 1.332 0.0197 1.332 0.0197 -ELZ C7 C8 TRIPLE n 1.195 0.0100 1.195 0.0100 -ELZ C4 C3 SINGLE n 1.516 0.0176 1.516 0.0176 -ELZ C35 O36 DOUBLE n 1.215 0.0125 1.215 0.0125 -ELZ C5 C35 SINGLE n 1.499 0.0178 1.499 0.0178 -ELZ C5 C7 SINGLE n 1.474 0.0100 1.474 0.0100 -ELZ C4 C5 SINGLE n 1.527 0.0200 1.527 0.0200 -ELZ C5 O6 SINGLE n 1.391 0.0159 1.391 0.0159 -ELZ C4 H1 SINGLE n 1.089 0.0100 0.981 0.0101 -ELZ C4 H2 SINGLE n 1.089 0.0100 0.981 0.0101 -ELZ C14 H3 SINGLE n 1.089 0.0100 0.980 0.0100 -ELZ C14 H4 SINGLE n 1.089 0.0100 0.980 0.0100 -ELZ C11 H5 SINGLE n 1.082 0.0130 0.942 0.0170 -ELZ C10 H6 SINGLE n 1.082 0.0130 0.942 0.0184 -ELZ C3 H7 SINGLE n 1.089 0.0100 0.980 0.0159 -ELZ C3 H8 SINGLE n 1.089 0.0100 0.980 0.0159 -ELZ C1 H9 SINGLE n 1.089 0.0100 0.972 0.0143 -ELZ C1 H10 SINGLE n 1.089 0.0100 0.972 0.0143 -ELZ C1 H11 SINGLE n 1.089 0.0100 0.972 0.0143 -ELZ O6 H12 SINGLE n 0.970 0.0120 0.848 0.0200 -ELZ C15 H13 SINGLE n 1.089 0.0100 0.976 0.0114 -ELZ C15 H14 SINGLE n 1.089 0.0100 0.976 0.0114 -ELZ N21 H15 SINGLE n 1.016 0.0100 0.884 0.0200 -ELZ N21 H16 SINGLE n 1.016 0.0100 0.884 0.0200 -ELZ N26 H17 SINGLE n 1.016 0.0100 0.871 0.0200 -ELZ C27 H18 SINGLE n 1.089 0.0100 0.989 0.0158 -ELZ C28 H19 SINGLE n 1.089 0.0100 0.970 0.0100 -ELZ C28 H20 SINGLE n 1.089 0.0100 0.970 0.0100 -ELZ C29 H21 SINGLE n 1.089 0.0100 0.981 0.0100 -ELZ C29 H22 SINGLE n 1.089 0.0100 0.981 0.0100 -ELZ C31 H23 SINGLE n 1.089 0.0100 0.981 0.0100 -ELZ C31 H24 SINGLE n 1.089 0.0100 0.981 0.0100 -ELZ C32 H25 SINGLE n 1.089 0.0100 0.970 0.0100 -ELZ C32 H26 SINGLE n 1.089 0.0100 0.970 0.0100 -ELZ C34 H27 SINGLE n 1.082 0.0130 0.932 0.0100 +ELZ O30 C31 SINGLE n 1.418 0.0112 1.418 0.0112 +ELZ C29 O30 SINGLE n 1.418 0.0112 1.418 0.0112 +ELZ C31 C32 SINGLE n 1.510 0.0111 1.510 0.0111 +ELZ C28 C29 SINGLE n 1.510 0.0111 1.510 0.0111 +ELZ C27 C32 SINGLE n 1.517 0.0138 1.517 0.0138 +ELZ C27 C28 SINGLE n 1.517 0.0138 1.517 0.0138 +ELZ N26 C27 SINGLE n 1.458 0.0100 1.458 0.0100 +ELZ C20 O22 DOUBLE n 1.239 0.0100 1.239 0.0100 +ELZ C24 N26 SINGLE n 1.349 0.0100 1.349 0.0100 +ELZ C24 O25 DOUBLE n 1.239 0.0100 1.239 0.0100 +ELZ C23 C24 SINGLE n 1.477 0.0100 1.477 0.0100 +ELZ C20 N21 SINGLE n 1.329 0.0100 1.329 0.0100 +ELZ C19 C20 SINGLE n 1.476 0.0183 1.476 0.0183 +ELZ C19 C23 DOUBLE y 1.393 0.0181 1.393 0.0181 +ELZ N16 C23 SINGLE y 1.390 0.0150 1.390 0.0150 +ELZ N18 C19 SINGLE y 1.374 0.0111 1.374 0.0111 +ELZ C15 N16 SINGLE n 1.460 0.0100 1.460 0.0100 +ELZ N16 C17 SINGLE y 1.374 0.0100 1.374 0.0100 +ELZ C17 N18 DOUBLE y 1.314 0.0119 1.314 0.0119 +ELZ C14 C15 SINGLE n 1.507 0.0114 1.507 0.0114 +ELZ C17 C33 SINGLE n 1.472 0.0108 1.472 0.0108 +ELZ C14 O13 SINGLE n 1.425 0.0124 1.425 0.0124 +ELZ C33 C34 DOUBLE y 1.393 0.0116 1.393 0.0116 +ELZ C12 C33 SINGLE y 1.405 0.0100 1.405 0.0100 +ELZ C12 O13 SINGLE n 1.362 0.0100 1.362 0.0100 +ELZ C9 C34 SINGLE y 1.387 0.0100 1.387 0.0100 +ELZ C11 C12 DOUBLE y 1.390 0.0100 1.390 0.0100 +ELZ N2 C1 SINGLE n 1.442 0.0200 1.442 0.0200 +ELZ C8 C9 SINGLE n 1.428 0.0200 1.428 0.0200 +ELZ C9 C10 DOUBLE y 1.398 0.0100 1.398 0.0100 +ELZ C11 C10 SINGLE y 1.374 0.0100 1.374 0.0100 +ELZ N2 C3 SINGLE n 1.446 0.0200 1.446 0.0200 +ELZ N2 C35 SINGLE n 1.322 0.0200 1.322 0.0200 +ELZ C7 C8 TRIPLE n 1.193 0.0100 1.193 0.0100 +ELZ C4 C3 SINGLE n 1.516 0.0200 1.516 0.0200 +ELZ C35 O36 DOUBLE n 1.216 0.0122 1.216 0.0122 +ELZ C5 C35 SINGLE n 1.513 0.0200 1.513 0.0200 +ELZ C5 C7 SINGLE n 1.477 0.0100 1.477 0.0100 +ELZ C4 C5 SINGLE n 1.524 0.0183 1.524 0.0183 +ELZ C5 O6 SINGLE n 1.418 0.0176 1.418 0.0176 +ELZ C4 H1 SINGLE n 1.092 0.0100 0.982 0.0171 +ELZ C4 H2 SINGLE n 1.092 0.0100 0.982 0.0171 +ELZ C14 H3 SINGLE n 1.092 0.0100 0.980 0.0200 +ELZ C14 H4 SINGLE n 1.092 0.0100 0.980 0.0200 +ELZ C11 H5 SINGLE n 1.085 0.0150 0.942 0.0176 +ELZ C10 H6 SINGLE n 1.085 0.0150 0.942 0.0182 +ELZ C3 H7 SINGLE n 1.092 0.0100 0.983 0.0200 +ELZ C3 H8 SINGLE n 1.092 0.0100 0.983 0.0200 +ELZ C1 H9 SINGLE n 1.092 0.0100 0.974 0.0103 +ELZ C1 H10 SINGLE n 1.092 0.0100 0.974 0.0103 +ELZ C1 H11 SINGLE n 1.092 0.0100 0.974 0.0103 +ELZ O6 H12 SINGLE n 0.972 0.0180 0.846 0.0200 +ELZ C15 H13 SINGLE n 1.092 0.0100 0.978 0.0163 +ELZ C15 H14 SINGLE n 1.092 0.0100 0.978 0.0163 +ELZ N21 H15 SINGLE n 1.013 0.0120 0.874 0.0200 +ELZ N21 H16 SINGLE n 1.013 0.0120 0.874 0.0200 +ELZ N26 H17 SINGLE n 1.013 0.0120 0.871 0.0200 +ELZ C27 H18 SINGLE n 1.092 0.0100 0.990 0.0147 +ELZ C28 H19 SINGLE n 1.092 0.0100 0.974 0.0100 +ELZ C28 H20 SINGLE n 1.092 0.0100 0.974 0.0100 +ELZ C29 H21 SINGLE n 1.092 0.0100 0.981 0.0100 +ELZ C29 H22 SINGLE n 1.092 0.0100 0.981 0.0100 +ELZ C31 H23 SINGLE n 1.092 0.0100 0.981 0.0100 +ELZ C31 H24 SINGLE n 1.092 0.0100 0.981 0.0100 +ELZ C32 H25 SINGLE n 1.092 0.0100 0.974 0.0100 +ELZ C32 H26 SINGLE n 1.092 0.0100 0.974 0.0100 +ELZ C34 H27 SINGLE n 1.085 0.0150 0.937 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -168,126 +237,127 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ELZ C3 C4 C5 104.443 2.26 -ELZ C3 C4 H1 110.776 1.50 -ELZ C3 C4 H2 110.776 1.50 -ELZ C5 C4 H1 110.594 1.50 -ELZ C5 C4 H2 110.594 1.50 -ELZ H1 C4 H2 108.877 1.50 -ELZ C15 C14 O13 107.604 1.50 -ELZ C15 C14 H3 109.667 1.50 -ELZ C15 C14 H4 109.667 1.50 -ELZ O13 C14 H3 109.973 1.50 -ELZ O13 C14 H4 109.973 1.50 -ELZ H3 C14 H4 109.005 1.50 -ELZ C35 C5 C7 111.185 2.75 -ELZ C35 C5 C4 104.009 1.83 -ELZ C35 C5 O6 110.215 3.00 -ELZ C7 C5 C4 111.690 2.21 -ELZ C7 C5 O6 108.709 1.72 -ELZ C4 C5 O6 110.722 2.96 -ELZ C12 C11 C10 120.037 1.50 -ELZ C12 C11 H5 119.908 1.50 -ELZ C10 C11 H5 120.056 1.50 -ELZ C8 C7 C5 175.946 2.62 -ELZ C9 C8 C7 176.836 2.09 -ELZ C34 C9 C8 120.386 1.50 -ELZ C34 C9 C10 119.364 1.50 -ELZ C8 C9 C10 120.250 1.50 -ELZ C9 C10 C11 121.342 1.50 -ELZ C9 C10 H6 119.509 1.50 -ELZ C11 C10 H6 119.149 1.50 -ELZ C33 C12 O13 116.396 1.92 -ELZ C33 C12 C11 120.123 1.50 -ELZ O13 C12 C11 123.481 1.50 -ELZ C1 N2 C3 121.820 1.50 -ELZ C1 N2 C35 123.555 1.50 -ELZ C3 N2 C35 114.625 1.50 -ELZ N2 C3 C4 103.784 1.50 -ELZ N2 C3 H7 110.900 1.50 -ELZ N2 C3 H8 110.900 1.50 -ELZ C4 C3 H7 111.137 1.50 -ELZ C4 C3 H8 111.137 1.50 -ELZ H7 C3 H8 108.998 1.50 -ELZ N2 C1 H9 109.497 1.50 -ELZ N2 C1 H10 109.497 1.50 -ELZ N2 C1 H11 109.497 1.50 -ELZ H9 C1 H10 109.462 1.50 -ELZ H9 C1 H11 109.462 1.50 -ELZ H10 C1 H11 109.462 1.50 -ELZ C5 O6 H12 109.052 1.50 -ELZ C14 O13 C12 117.255 1.53 -ELZ N16 C15 C14 112.602 1.50 -ELZ N16 C15 H13 108.902 1.50 -ELZ N16 C15 H14 108.902 1.50 -ELZ C14 C15 H13 109.181 1.50 -ELZ C14 C15 H14 109.181 1.50 -ELZ H13 C15 H14 108.223 1.50 -ELZ C23 N16 C15 125.586 2.69 -ELZ C23 N16 C17 107.281 1.50 -ELZ C15 N16 C17 127.133 1.93 -ELZ N16 C17 N18 110.337 1.50 -ELZ N16 C17 C33 125.690 1.50 -ELZ N18 C17 C33 123.973 1.55 -ELZ C19 N18 C17 106.591 1.50 -ELZ C20 C19 C23 129.279 3.00 -ELZ C20 C19 N18 121.271 2.60 -ELZ C23 C19 N18 109.450 1.50 -ELZ O22 C20 N21 122.869 1.50 -ELZ O22 C20 C19 120.695 1.50 -ELZ N21 C20 C19 116.435 1.62 -ELZ C20 N21 H15 119.305 2.54 -ELZ C20 N21 H16 119.305 2.54 -ELZ H15 N21 H16 121.391 3.00 -ELZ C24 C23 C19 131.563 3.00 -ELZ C24 C23 N16 122.095 1.50 -ELZ C19 C23 N16 106.342 1.63 -ELZ N26 C24 O25 122.243 1.50 -ELZ N26 C24 C23 116.028 1.50 -ELZ O25 C24 C23 121.729 1.50 -ELZ C27 N26 C24 123.555 1.50 -ELZ C27 N26 H17 118.207 1.50 -ELZ C24 N26 H17 118.238 1.50 -ELZ C32 C27 C28 110.769 1.50 -ELZ C32 C27 N26 110.528 1.50 -ELZ C32 C27 H18 107.655 1.50 -ELZ C28 C27 N26 110.528 1.50 -ELZ C28 C27 H18 107.655 1.50 -ELZ N26 C27 H18 108.344 1.50 -ELZ C29 C28 C27 110.430 1.50 -ELZ C29 C28 H19 109.564 1.50 -ELZ C29 C28 H20 109.564 1.50 -ELZ C27 C28 H19 109.341 1.50 -ELZ C27 C28 H20 109.341 1.50 -ELZ H19 C28 H20 108.019 1.50 -ELZ O30 C29 C28 110.817 1.50 -ELZ O30 C29 H21 109.025 1.50 -ELZ O30 C29 H22 109.025 1.50 -ELZ C28 C29 H21 109.639 1.50 -ELZ C28 C29 H22 109.639 1.50 -ELZ H21 C29 H22 108.090 1.50 -ELZ C31 O30 C29 110.807 1.50 -ELZ O30 C31 C32 110.817 1.50 -ELZ O30 C31 H23 109.025 1.50 -ELZ O30 C31 H24 109.025 1.50 -ELZ C32 C31 H23 109.639 1.50 -ELZ C32 C31 H24 109.639 1.50 -ELZ H23 C31 H24 108.090 1.50 -ELZ C31 C32 C27 110.430 1.50 -ELZ C31 C32 H25 109.564 1.50 -ELZ C31 C32 H26 109.564 1.50 -ELZ C27 C32 H25 109.341 1.50 -ELZ C27 C32 H26 109.341 1.50 -ELZ H25 C32 H26 108.019 1.50 -ELZ C17 C33 C34 120.661 2.31 -ELZ C17 C33 C12 120.368 1.50 -ELZ C34 C33 C12 118.972 1.50 -ELZ C33 C34 C9 120.162 1.50 -ELZ C33 C34 H27 119.574 1.50 -ELZ C9 C34 H27 120.264 1.50 -ELZ N2 C35 O36 125.278 1.50 -ELZ N2 C35 C5 108.259 1.71 -ELZ O36 C35 C5 126.463 1.96 +ELZ C3 C4 C5 104.595 3.00 +ELZ C3 C4 H1 110.795 1.50 +ELZ C3 C4 H2 110.795 1.50 +ELZ C5 C4 H1 110.537 1.75 +ELZ C5 C4 H2 110.537 1.75 +ELZ H1 C4 H2 108.849 1.50 +ELZ C15 C14 O13 107.347 1.50 +ELZ C15 C14 H3 109.937 1.50 +ELZ C15 C14 H4 109.937 1.50 +ELZ O13 C14 H3 110.022 1.50 +ELZ O13 C14 H4 110.022 1.50 +ELZ H3 C14 H4 109.291 1.50 +ELZ C35 C5 C7 110.789 3.00 +ELZ C35 C5 C4 103.889 3.00 +ELZ C35 C5 O6 110.251 3.00 +ELZ C7 C5 C4 111.454 3.00 +ELZ C7 C5 O6 108.443 3.00 +ELZ C4 C5 O6 110.612 3.00 +ELZ C12 C11 C10 120.117 1.50 +ELZ C12 C11 H5 119.893 1.50 +ELZ C10 C11 H5 119.989 1.50 +ELZ C8 C7 C5 180.000 3.00 +ELZ C9 C8 C7 180.000 3.00 +ELZ C34 C9 C8 120.690 1.67 +ELZ C34 C9 C10 118.643 1.50 +ELZ C8 C9 C10 120.666 1.50 +ELZ C9 C10 C11 121.288 1.50 +ELZ C9 C10 H6 119.537 1.50 +ELZ C11 C10 H6 119.176 1.50 +ELZ C33 C12 O13 116.460 1.50 +ELZ C33 C12 C11 120.139 1.50 +ELZ O13 C12 C11 123.401 3.00 +ELZ C1 N2 C3 121.836 3.00 +ELZ C1 N2 C35 123.502 2.62 +ELZ C3 N2 C35 114.662 3.00 +ELZ N2 C3 C4 103.664 1.80 +ELZ N2 C3 H7 110.990 1.50 +ELZ N2 C3 H8 110.990 1.50 +ELZ C4 C3 H7 111.142 1.50 +ELZ C4 C3 H8 111.142 1.50 +ELZ H7 C3 H8 109.021 1.88 +ELZ N2 C1 H9 109.483 1.50 +ELZ N2 C1 H10 109.483 1.50 +ELZ N2 C1 H11 109.483 1.50 +ELZ H9 C1 H10 109.447 1.93 +ELZ H9 C1 H11 109.447 1.93 +ELZ H10 C1 H11 109.447 1.93 +ELZ C5 O6 H12 109.171 1.50 +ELZ C14 O13 C12 117.353 2.02 +ELZ N16 C15 C14 112.438 1.50 +ELZ N16 C15 H13 108.890 1.50 +ELZ N16 C15 H14 108.890 1.50 +ELZ C14 C15 H13 108.285 3.00 +ELZ C14 C15 H14 108.285 3.00 +ELZ H13 C15 H14 108.501 2.52 +ELZ C23 N16 C15 125.914 2.52 +ELZ C23 N16 C17 107.296 1.50 +ELZ C15 N16 C17 126.790 1.89 +ELZ N16 C17 N18 110.476 1.50 +ELZ N16 C17 C33 125.454 1.92 +ELZ N18 C17 C33 124.069 2.28 +ELZ C19 N18 C17 106.549 1.50 +ELZ C20 C19 C23 129.716 3.00 +ELZ C20 C19 N18 120.637 3.00 +ELZ C23 C19 N18 109.646 1.50 +ELZ O22 C20 N21 123.032 1.50 +ELZ O22 C20 C19 121.260 1.50 +ELZ N21 C20 C19 115.707 1.50 +ELZ C20 N21 H15 119.684 2.87 +ELZ C20 N21 H16 119.684 2.87 +ELZ H15 N21 H16 120.632 3.00 +ELZ C24 C23 C19 134.789 1.50 +ELZ C24 C23 N16 119.179 1.50 +ELZ C19 C23 N16 106.032 1.50 +ELZ N26 C24 O25 122.236 1.50 +ELZ N26 C24 C23 116.021 1.50 +ELZ O25 C24 C23 121.743 2.26 +ELZ C27 N26 C24 123.555 1.50 +ELZ C27 N26 H17 118.207 1.50 +ELZ C24 N26 H17 118.238 1.50 +ELZ C32 C27 C28 110.630 1.50 +ELZ C32 C27 N26 110.562 1.80 +ELZ C32 C27 H18 107.760 1.78 +ELZ C28 C27 N26 110.562 1.80 +ELZ C28 C27 H18 107.760 1.78 +ELZ N26 C27 H18 108.344 1.50 +ELZ C29 C28 C27 111.480 2.36 +ELZ C29 C28 H19 109.501 1.50 +ELZ C29 C28 H20 109.501 1.50 +ELZ C27 C28 H19 109.360 1.50 +ELZ C27 C28 H20 109.360 1.50 +ELZ H19 C28 H20 108.039 1.50 +ELZ O30 C29 C28 111.356 1.52 +ELZ O30 C29 H21 109.151 1.50 +ELZ O30 C29 H22 109.151 1.50 +ELZ C28 C29 H21 109.379 1.50 +ELZ C28 C29 H22 109.379 1.50 +ELZ H21 C29 H22 108.107 1.50 +ELZ C31 O30 C29 110.721 3.00 +ELZ O30 C31 C32 111.356 1.52 +ELZ O30 C31 H23 109.151 1.50 +ELZ O30 C31 H24 109.151 1.50 +ELZ C32 C31 H23 109.379 1.50 +ELZ C32 C31 H24 109.379 1.50 +ELZ H23 C31 H24 108.107 1.50 +ELZ C31 C32 C27 111.480 2.36 +ELZ C31 C32 H25 109.501 1.50 +ELZ C31 C32 H26 109.501 1.50 +ELZ C27 C32 H25 109.360 1.50 +ELZ C27 C32 H26 109.360 1.50 +ELZ H25 C32 H26 108.039 1.50 +ELZ C17 C33 C34 120.635 3.00 +ELZ C17 C33 C12 120.571 2.08 +ELZ C34 C33 C12 118.794 1.50 +ELZ C33 C34 C9 121.018 1.50 +ELZ C33 C34 H27 119.465 1.50 +ELZ C9 C34 H27 119.517 1.50 +ELZ N2 C35 O36 125.367 2.53 +ELZ N2 C35 C5 108.279 2.80 +ELZ O36 C35 C5 126.354 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -298,42 +368,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ELZ sp3_sp3_34 N2 C3 C4 C5 60.000 10.0 3 -ELZ sp3_sp3_65 C3 C4 C5 C7 -60.000 10.0 3 -ELZ sp2_sp3_20 C23 N16 C15 C14 -90.000 10.0 6 -ELZ const_34 N18 C17 N16 C15 180.000 10.0 2 -ELZ const_24 C24 C23 N16 C15 0.000 10.0 2 -ELZ const_31 N16 C17 N18 C19 0.000 10.0 2 -ELZ sp2_sp2_21 N16 C17 C33 C34 180.000 5.0 2 -ELZ const_30 C20 C19 N18 C17 180.000 10.0 2 -ELZ sp2_sp2_18 C23 C19 C20 O22 0.000 5.0 2 -ELZ const_28 C20 C19 C23 C24 0.000 10.0 2 -ELZ sp2_sp2_15 O22 C20 N21 H15 0.000 5.0 2 -ELZ sp3_sp3_61 C15 C14 O13 C12 180.000 10.0 3 -ELZ sp3_sp3_52 O13 C14 C15 N16 180.000 10.0 3 -ELZ sp2_sp2_9 C19 C23 C24 N26 180.000 5.0 2 -ELZ sp2_sp2_7 O25 C24 N26 C27 0.000 5.0 2 -ELZ sp2_sp3_14 C24 N26 C27 C32 120.000 10.0 6 -ELZ sp3_sp3_46 N26 C27 C28 C29 60.000 10.0 3 -ELZ sp3_sp3_7 N26 C27 C32 C31 180.000 10.0 3 -ELZ sp3_sp3_25 C27 C28 C29 O30 60.000 10.0 3 -ELZ sp3_sp3_22 C28 C29 O30 C31 -60.000 10.0 3 -ELZ sp3_sp3_19 C32 C31 O30 C29 60.000 10.0 3 -ELZ sp3_sp3_74 C7 C5 O6 H12 60.000 10.0 3 -ELZ sp2_sp3_11 O36 C35 C5 C7 -60.000 10.0 6 -ELZ sp3_sp3_10 O30 C31 C32 C27 -60.000 10.0 3 -ELZ const_11 C17 C33 C34 C9 180.000 10.0 2 -ELZ const_37 C9 C10 C11 C12 0.000 10.0 2 -ELZ const_sp2_sp2_2 C10 C11 C12 O13 180.000 5.0 2 -ELZ other_tor_3 C5 C7 C8 C9 180.000 10.0 1 -ELZ other_tor_1 C7 C8 C9 C34 90.000 10.0 1 -ELZ const_14 C33 C34 C9 C8 180.000 10.0 2 -ELZ const_18 C11 C10 C9 C8 180.000 10.0 2 -ELZ sp2_sp2_25 C33 C12 O13 C14 180.000 5.0 2 -ELZ const_sp2_sp2_8 O13 C12 C33 C17 0.000 5.0 2 -ELZ sp2_sp3_4 C1 N2 C3 C4 180.000 10.0 6 -ELZ sp2_sp3_25 C3 N2 C1 H9 150.000 10.0 6 -ELZ sp2_sp2_4 O36 C35 N2 C1 0.000 5.0 2 +ELZ sp3_sp3_1 N2 C3 C4 C5 60.000 10.0 3 +ELZ sp3_sp3_2 C3 C4 C5 C7 -60.000 10.0 3 +ELZ sp2_sp3_1 C23 N16 C15 C14 -90.000 20.0 6 +ELZ const_0 N18 C17 N16 C15 180.000 0.0 1 +ELZ const_1 C24 C23 N16 C15 0.000 0.0 1 +ELZ const_2 N16 C17 N18 C19 0.000 0.0 1 +ELZ sp2_sp2_1 N16 C17 C33 C34 180.000 5.0 2 +ELZ const_3 C20 C19 N18 C17 180.000 0.0 1 +ELZ sp2_sp2_2 C23 C19 C20 O22 0.000 5.0 2 +ELZ const_4 C20 C19 C23 C24 0.000 0.0 1 +ELZ sp2_sp2_3 O22 C20 N21 H15 0.000 5.0 2 +ELZ sp2_sp3_2 C15 C14 O13 C12 180.000 20.0 3 +ELZ sp3_sp3_3 O13 C14 C15 N16 180.000 10.0 3 +ELZ sp2_sp2_4 C19 C23 C24 N26 180.000 5.0 2 +ELZ sp2_sp2_5 O25 C24 N26 C27 0.000 5.0 2 +ELZ sp2_sp3_3 C24 N26 C27 C32 120.000 20.0 6 +ELZ sp3_sp3_4 N26 C27 C28 C29 60.000 10.0 3 +ELZ sp3_sp3_5 N26 C27 C32 C31 180.000 10.0 3 +ELZ sp3_sp3_6 C27 C28 C29 O30 60.000 10.0 3 +ELZ sp3_sp3_7 C28 C29 O30 C31 -60.000 10.0 3 +ELZ sp3_sp3_8 C32 C31 O30 C29 60.000 10.0 3 +ELZ sp3_sp3_9 C7 C5 O6 H12 60.000 10.0 3 +ELZ sp2_sp3_4 O36 C35 C5 C7 -60.000 20.0 6 +ELZ sp3_sp3_10 O30 C31 C32 C27 -60.000 10.0 3 +ELZ const_5 C17 C33 C34 C9 180.000 0.0 1 +ELZ const_6 C9 C10 C11 C12 0.000 0.0 1 +ELZ const_7 C10 C11 C12 O13 180.000 0.0 1 +ELZ const_8 C33 C34 C9 C8 180.000 0.0 1 +ELZ const_9 C11 C10 C9 C8 180.000 0.0 1 +ELZ sp2_sp2_6 C33 C12 O13 C14 180.000 5.0 2 +ELZ const_10 O13 C12 C33 C17 0.000 0.0 1 +ELZ sp2_sp3_5 C1 N2 C3 C4 180.000 20.0 6 +ELZ sp2_sp3_6 C3 N2 C1 H9 150.000 20.0 6 +ELZ sp2_sp2_7 O36 C35 N2 C1 0.000 5.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -342,76 +411,107 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -ELZ chir_1 C5 O6 C35 C7 negative -ELZ chir_2 C27 N26 C32 C28 both +ELZ chir_1 C5 O6 C35 C7 negative +ELZ chir_2 C27 N26 C32 C28 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ELZ plan-1 C15 0.020 -ELZ plan-1 C17 0.020 -ELZ plan-1 C19 0.020 -ELZ plan-1 C20 0.020 -ELZ plan-1 C23 0.020 -ELZ plan-1 C24 0.020 -ELZ plan-1 C33 0.020 -ELZ plan-1 N16 0.020 -ELZ plan-1 N18 0.020 -ELZ plan-2 C10 0.020 -ELZ plan-2 C11 0.020 -ELZ plan-2 C12 0.020 -ELZ plan-2 C17 0.020 -ELZ plan-2 C33 0.020 -ELZ plan-2 C34 0.020 -ELZ plan-2 C8 0.020 -ELZ plan-2 C9 0.020 -ELZ plan-2 H27 0.020 -ELZ plan-2 H5 0.020 -ELZ plan-2 H6 0.020 -ELZ plan-2 O13 0.020 -ELZ plan-3 C1 0.020 -ELZ plan-3 C3 0.020 -ELZ plan-3 C35 0.020 -ELZ plan-3 N2 0.020 -ELZ plan-4 C19 0.020 -ELZ plan-4 C20 0.020 -ELZ plan-4 N21 0.020 -ELZ plan-4 O22 0.020 -ELZ plan-5 C20 0.020 -ELZ plan-5 H15 0.020 -ELZ plan-5 H16 0.020 -ELZ plan-5 N21 0.020 -ELZ plan-6 C23 0.020 -ELZ plan-6 C24 0.020 -ELZ plan-6 N26 0.020 -ELZ plan-6 O25 0.020 -ELZ plan-7 C24 0.020 -ELZ plan-7 C27 0.020 -ELZ plan-7 H17 0.020 -ELZ plan-7 N26 0.020 -ELZ plan-8 C35 0.020 -ELZ plan-8 C5 0.020 -ELZ plan-8 N2 0.020 -ELZ plan-8 O36 0.020 +ELZ plan-1 C15 0.020 +ELZ plan-1 C17 0.020 +ELZ plan-1 C19 0.020 +ELZ plan-1 C20 0.020 +ELZ plan-1 C23 0.020 +ELZ plan-1 C24 0.020 +ELZ plan-1 C33 0.020 +ELZ plan-1 N16 0.020 +ELZ plan-1 N18 0.020 +ELZ plan-2 C10 0.020 +ELZ plan-2 C11 0.020 +ELZ plan-2 C12 0.020 +ELZ plan-2 C17 0.020 +ELZ plan-2 C33 0.020 +ELZ plan-2 C34 0.020 +ELZ plan-2 C8 0.020 +ELZ plan-2 C9 0.020 +ELZ plan-2 H27 0.020 +ELZ plan-2 H5 0.020 +ELZ plan-2 H6 0.020 +ELZ plan-2 O13 0.020 +ELZ plan-3 C1 0.020 +ELZ plan-3 C3 0.020 +ELZ plan-3 C35 0.020 +ELZ plan-3 N2 0.020 +ELZ plan-4 C19 0.020 +ELZ plan-4 C20 0.020 +ELZ plan-4 N21 0.020 +ELZ plan-4 O22 0.020 +ELZ plan-5 C20 0.020 +ELZ plan-5 H15 0.020 +ELZ plan-5 H16 0.020 +ELZ plan-5 N21 0.020 +ELZ plan-6 C23 0.020 +ELZ plan-6 C24 0.020 +ELZ plan-6 N26 0.020 +ELZ plan-6 O25 0.020 +ELZ plan-7 C24 0.020 +ELZ plan-7 C27 0.020 +ELZ plan-7 H17 0.020 +ELZ plan-7 N26 0.020 +ELZ plan-8 C35 0.020 +ELZ plan-8 C5 0.020 +ELZ plan-8 N2 0.020 +ELZ plan-8 O36 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ELZ ring-1 C4 NO +ELZ ring-1 C5 NO +ELZ ring-1 N2 NO +ELZ ring-1 C3 NO +ELZ ring-1 C35 NO +ELZ ring-2 N16 YES +ELZ ring-2 C17 YES +ELZ ring-2 N18 YES +ELZ ring-2 C19 YES +ELZ ring-2 C23 YES +ELZ ring-3 C27 NO +ELZ ring-3 C28 NO +ELZ ring-3 C29 NO +ELZ ring-3 O30 NO +ELZ ring-3 C31 NO +ELZ ring-3 C32 NO +ELZ ring-4 C11 YES +ELZ ring-4 C9 YES +ELZ ring-4 C10 YES +ELZ ring-4 C12 YES +ELZ ring-4 C33 YES +ELZ ring-4 C34 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -ELZ InChI InChI 1.03 InChI=1S/C25H27N5O6/c1-29-9-8-25(34,24(29)33)7-4-15-2-3-18-17(14-15)22-28-19(21(26)31)20(30(22)10-13-36-18)23(32)27-16-5-11-35-12-6-16/h2-3,14,16,34H,5-6,8-13H2,1H3,(H2,26,31)(H,27,32)/t25-/m0/s1 -ELZ InChIKey InChI 1.03 ZGTZKIXFBFZCBL-VWLOTQADSA-N -ELZ SMILES_CANONICAL CACTVS 3.385 CN1CC[C@@](O)(C#Cc2ccc3OCCn4c(nc(C(N)=O)c4C(=O)NC5CCOCC5)c3c2)C1=O -ELZ SMILES CACTVS 3.385 CN1CC[C](O)(C#Cc2ccc3OCCn4c(nc(C(N)=O)c4C(=O)NC5CCOCC5)c3c2)C1=O -ELZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CN1CC[C@](C1=O)(C#Cc2ccc3c(c2)-c4nc(c(n4CCO3)C(=O)NC5CCOCC5)C(=O)N)O -ELZ SMILES "OpenEye OEToolkits" 2.0.6 CN1CCC(C1=O)(C#Cc2ccc3c(c2)-c4nc(c(n4CCO3)C(=O)NC5CCOCC5)C(=O)N)O +ELZ InChI InChI 1.03 "InChI=1S/C25H27N5O6/c1-29-9-8-25(34,24(29)33)7-4-15-2-3-18-17(14-15)22-28-19(21(26)31)20(30(22)10-13-36-18)23(32)27-16-5-11-35-12-6-16/h2-3,14,16,34H,5-6,8-13H2,1H3,(H2,26,31)(H,27,32)/t25-/m0/s1" +ELZ InChIKey InChI 1.03 ZGTZKIXFBFZCBL-VWLOTQADSA-N +ELZ SMILES_CANONICAL CACTVS 3.385 "CN1CC[C@@](O)(C#Cc2ccc3OCCn4c(nc(C(N)=O)c4C(=O)NC5CCOCC5)c3c2)C1=O" +ELZ SMILES CACTVS 3.385 "CN1CC[C](O)(C#Cc2ccc3OCCn4c(nc(C(N)=O)c4C(=O)NC5CCOCC5)c3c2)C1=O" +ELZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CC[C@](C1=O)(C#Cc2ccc3c(c2)-c4nc(c(n4CCO3)C(=O)NC5CCOCC5)C(=O)N)O" +ELZ SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCC(C1=O)(C#Cc2ccc3c(c2)-c4nc(c(n4CCO3)C(=O)NC5CCOCC5)C(=O)N)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ELZ acedrg 243 "dictionary generator" -ELZ acedrg_database 11 "data source" -ELZ rdkit 2017.03.2 "Chemoinformatics tool" -ELZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ELZ acedrg 326 "dictionary generator" +ELZ acedrg_database 12 "data source" +ELZ rdkit 2023.03.3 "Chemoinformatics tool" +ELZ servalcat 0.4.120 'optimization tool' diff --git a/e/EM6.cif b/e/EM6.cif index e5d4dd4a7..09aec4302 100644 --- a/e/EM6.cif +++ b/e/EM6.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,80 +7,112 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -EM6 EM6 6-ethyl-5-methyl-7-oxidanylidene-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile NON-POLYMER 25 15 . -# +EM6 EM6 "6-ethyl-5-methyl-7-oxidanylidene-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile" NON-POLYMER 25 15 . + data_comp_EM6 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -EM6 C01 C CH3 0 -8.914 -18.178 -6.076 -EM6 C02 C CH2 0 -10.181 -17.512 -5.600 -EM6 C03 C CR6 0 -11.298 -18.488 -5.278 -EM6 C04 C CR6 0 -11.402 -19.113 -4.013 -EM6 C05 C CH3 0 -10.413 -18.838 -2.917 -EM6 N06 N NRD6 0 -12.370 -19.984 -3.681 -EM6 C07 C CR56 0 -13.286 -20.273 -4.620 -EM6 C08 C CR5 0 -14.435 -21.168 -4.553 -EM6 C09 C CSP 0 -14.868 -21.966 -3.455 -EM6 N10 N NSP 0 -15.241 -22.633 -2.596 -EM6 C11 C CR15 0 -15.051 -21.083 -5.835 -EM6 N12 N NR5 0 -14.310 -20.207 -6.576 -EM6 N13 N NT 0 -13.242 -19.710 -5.857 -EM6 C14 C CR6 0 -12.251 -18.795 -6.247 -EM6 O15 O O 0 -12.277 -18.324 -7.394 -EM6 H01 H H 0 -8.205 -17.516 -6.142 -EM6 H01A H H 0 -9.065 -18.577 -6.949 -EM6 H01B H H 0 -8.653 -18.869 -5.445 -EM6 H02 H H 0 -10.485 -16.889 -6.293 -EM6 H02A H H 0 -9.976 -16.979 -4.803 -EM6 H05 H H 0 -10.607 -19.397 -2.146 -EM6 H05A H H 0 -10.468 -17.904 -2.656 -EM6 H05B H H 0 -9.515 -19.030 -3.232 -EM6 H11 H H 0 -15.823 -21.549 -6.107 -EM6 HN12 H H 0 -14.472 -19.974 -7.404 +EM6 C01 C01 C CH3 0 -9.019 -18.009 -6.261 +EM6 C02 C02 C CH2 0 -10.218 -17.409 -5.566 +EM6 C03 C03 C CR6 0 -11.291 -18.422 -5.201 +EM6 C04 C04 C CR6 0 -11.381 -19.121 -3.952 +EM6 C05 C05 C CH3 0 -10.407 -18.917 -2.828 +EM6 N06 N06 N N20 0 -12.359 -20.007 -3.702 +EM6 C07 C07 C CR56 0 -13.274 -20.254 -4.646 +EM6 C08 C08 C CR5 0 -14.378 -21.134 -4.612 +EM6 C09 C09 C CSP 0 -14.781 -21.980 -3.544 +EM6 N10 N10 N NSP 0 -15.106 -22.662 -2.683 +EM6 C11 C11 C CR15 0 -15.026 -21.005 -5.891 +EM6 N12 N12 N NH1 0 -14.324 -20.099 -6.609 +EM6 N13 N13 N NH0 0 -13.277 -19.641 -5.883 +EM6 C14 C14 C CR6 0 -12.300 -18.723 -6.192 +EM6 O15 O15 O O 0 -12.330 -18.195 -7.306 +EM6 H01 H01 H H 0 -8.378 -17.309 -6.463 +EM6 H01A H01A H H 0 -9.302 -18.435 -7.085 +EM6 H01B H01B H H 0 -8.606 -18.668 -5.682 +EM6 H02 H02 H H 0 -10.608 -16.728 -6.153 +EM6 H02A H02A H H 0 -9.914 -16.947 -4.758 +EM6 H05 H05 H H 0 -10.675 -19.441 -2.056 +EM6 H05A H05A H H 0 -10.389 -17.982 -2.574 +EM6 H05B H05B H H 0 -9.521 -19.191 -3.110 +EM6 H11 H11 H H 0 -15.798 -21.464 -6.179 +EM6 HN12 HN12 H H 0 -14.517 -19.843 -7.427 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +EM6 C01 C(CC[6a]HH)(H)3 +EM6 C02 C(C[6a]C[6a]2)(CH3)(H)2 +EM6 C03 C[6a](C[6a]N[5,6a]O)(C[6a]N[6a]C)(CCHH){1|C<3>,1|N<3>} +EM6 C04 C[6a](N[6a]C[5,6a])(C[6a]C[6a]C)(CH3){1|C<3>,1|N<3>,1|O<1>} +EM6 C05 C(C[6a]C[6a]N[6a])(H)3 +EM6 N06 N[6a](C[5,6a]N[5,6a]C[5])(C[6a]C[6a]C){1|C<2>,1|C<4>,1|N<3>,2|C<3>} +EM6 C07 C[5,6a](N[5,6a]C[6a]N[5])(N[6a]C[6a])(C[5]C[5]C){1|C<3>,1|C<4>,1|O<1>,2|H<1>} +EM6 C08 C[5](C[5,6a]N[5,6a]N[6a])(C[5]N[5]H)(CN){1|H<1>,2|C<3>} +EM6 C09 C(C[5]C[5,6a]C[5])(N) +EM6 N10 N(CC[5]) +EM6 C11 C[5](C[5]C[5,6a]C)(N[5]N[5,6a]H)(H){1|C<3>,1|N<2>} +EM6 N12 N[5](N[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(H){1|C<2>,1|C<3>,1|N<2>,1|O<1>} +EM6 N13 N[5,6a](C[5,6a]N[6a]C[5])(C[6a]C[6a]O)(N[5]C[5]H){1|C<2>,1|C<3>,1|C<4>,1|H<1>} +EM6 C14 C[6a](N[5,6a]C[5,6a]N[5])(C[6a]C[6a]C)(O){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +EM6 O15 O(C[6a]N[5,6a]C[6a]) +EM6 H01 H(CCHH) +EM6 H01A H(CCHH) +EM6 H01B H(CCHH) +EM6 H02 H(CC[6a]CH) +EM6 H02A H(CC[6a]CH) +EM6 H05 H(CC[6a]HH) +EM6 H05A H(CC[6a]HH) +EM6 H05B H(CC[6a]HH) +EM6 H11 H(C[5]C[5]N[5]) +EM6 HN12 H(N[5]N[5,6a]C[5]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -EM6 C01 C02 SINGLE n 1.508 0.0200 1.508 0.0200 -EM6 C02 C03 SINGLE n 1.512 0.0116 1.512 0.0116 -EM6 C03 C04 DOUBLE y 1.395 0.0127 1.395 0.0127 -EM6 C03 C14 SINGLE y 1.385 0.0109 1.385 0.0109 -EM6 C04 C05 SINGLE n 1.499 0.0100 1.499 0.0100 -EM6 C04 N06 SINGLE y 1.324 0.0146 1.324 0.0146 -EM6 N06 C07 DOUBLE y 1.340 0.0100 1.340 0.0100 -EM6 C07 C08 SINGLE y 1.461 0.0200 1.461 0.0200 -EM6 C07 N13 SINGLE y 1.380 0.0168 1.380 0.0168 -EM6 C08 C09 SINGLE n 1.425 0.0100 1.425 0.0100 -EM6 C08 C11 DOUBLE y 1.403 0.0200 1.403 0.0200 -EM6 C09 N10 TRIPLE n 1.149 0.0200 1.149 0.0200 -EM6 C11 N12 SINGLE y 1.352 0.0200 1.352 0.0200 -EM6 N12 N13 SINGLE y 1.384 0.0108 1.384 0.0108 -EM6 N13 C14 SINGLE y 1.408 0.0200 1.408 0.0200 -EM6 C14 O15 DOUBLE n 1.240 0.0100 1.240 0.0100 -EM6 C01 H01 SINGLE n 1.089 0.0100 0.972 0.0140 -EM6 C01 H01A SINGLE n 1.089 0.0100 0.972 0.0140 -EM6 C01 H01B SINGLE n 1.089 0.0100 0.972 0.0140 -EM6 C02 H02 SINGLE n 1.089 0.0100 0.981 0.0138 -EM6 C02 H02A SINGLE n 1.089 0.0100 0.981 0.0138 -EM6 C05 H05 SINGLE n 1.089 0.0100 0.971 0.0138 -EM6 C05 H05A SINGLE n 1.089 0.0100 0.971 0.0138 -EM6 C05 H05B SINGLE n 1.089 0.0100 0.971 0.0138 -EM6 C11 H11 SINGLE n 1.082 0.0130 0.942 0.0151 -EM6 N12 HN12 SINGLE n 1.016 0.0100 0.875 0.0200 +EM6 C01 C02 SINGLE n 1.508 0.0200 1.508 0.0200 +EM6 C02 C03 SINGLE n 1.515 0.0100 1.515 0.0100 +EM6 C03 C04 DOUBLE y 1.428 0.0100 1.428 0.0100 +EM6 C03 C14 SINGLE y 1.442 0.0187 1.442 0.0187 +EM6 C04 C05 SINGLE n 1.499 0.0100 1.499 0.0100 +EM6 C04 N06 SINGLE y 1.330 0.0200 1.330 0.0200 +EM6 N06 C07 DOUBLE y 1.334 0.0200 1.334 0.0200 +EM6 C07 C08 SINGLE n 1.419 0.0200 1.419 0.0200 +EM6 C07 N13 SINGLE y 1.384 0.0135 1.384 0.0135 +EM6 C08 C09 SINGLE n 1.421 0.0141 1.421 0.0141 +EM6 C08 C11 DOUBLE n 1.443 0.0200 1.443 0.0200 +EM6 C09 N10 TRIPLE n 1.145 0.0100 1.145 0.0100 +EM6 C11 N12 SINGLE n 1.348 0.0200 1.348 0.0200 +EM6 N12 N13 SINGLE n 1.352 0.0116 1.352 0.0116 +EM6 N13 C14 SINGLE y 1.381 0.0150 1.381 0.0150 +EM6 C14 O15 DOUBLE n 1.233 0.0188 1.233 0.0188 +EM6 C01 H01 SINGLE n 1.092 0.0100 0.970 0.0138 +EM6 C01 H01A SINGLE n 1.092 0.0100 0.970 0.0138 +EM6 C01 H01B SINGLE n 1.092 0.0100 0.970 0.0138 +EM6 C02 H02 SINGLE n 1.092 0.0100 0.980 0.0136 +EM6 C02 H02A SINGLE n 1.092 0.0100 0.980 0.0136 +EM6 C05 H05 SINGLE n 1.092 0.0100 0.969 0.0191 +EM6 C05 H05A SINGLE n 1.092 0.0100 0.969 0.0191 +EM6 C05 H05B SINGLE n 1.092 0.0100 0.969 0.0191 +EM6 C11 H11 SINGLE n 1.085 0.0150 0.943 0.0180 +EM6 N12 HN12 SINGLE n 1.013 0.0120 0.878 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -89,50 +120,51 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -EM6 C02 C01 H01 109.522 1.50 -EM6 C02 C01 H01A 109.522 1.50 -EM6 C02 C01 H01B 109.522 1.50 -EM6 H01 C01 H01A 109.417 1.50 -EM6 H01 C01 H01B 109.417 1.50 -EM6 H01A C01 H01B 109.417 1.50 -EM6 C01 C02 C03 113.822 2.24 -EM6 C01 C02 H02 108.760 1.50 -EM6 C01 C02 H02A 108.760 1.50 -EM6 C03 C02 H02 108.906 1.50 -EM6 C03 C02 H02A 108.906 1.50 -EM6 H02 C02 H02A 107.696 1.50 -EM6 C02 C03 C04 121.244 2.39 -EM6 C02 C03 C14 120.119 1.50 -EM6 C04 C03 C14 118.637 1.50 -EM6 C03 C04 C05 121.492 1.50 -EM6 C03 C04 N06 122.903 1.50 -EM6 C05 C04 N06 115.605 1.50 -EM6 C04 C05 H05 109.575 1.50 -EM6 C04 C05 H05A 109.575 1.50 -EM6 C04 C05 H05B 109.575 1.50 -EM6 H05 C05 H05A 109.339 1.66 -EM6 H05 C05 H05B 109.339 1.66 -EM6 H05A C05 H05B 109.339 1.66 -EM6 C04 N06 C07 115.433 1.50 -EM6 N06 C07 C08 124.481 2.11 -EM6 N06 C07 N13 117.760 3.00 -EM6 C08 C07 N13 117.760 3.00 -EM6 C07 C08 C09 126.551 2.57 -EM6 C07 C08 C11 108.839 3.00 -EM6 C09 C08 C11 124.610 2.77 -EM6 C08 C09 N10 177.845 1.50 -EM6 C08 C11 N12 107.198 1.50 -EM6 C08 C11 H11 125.663 1.71 -EM6 N12 C11 H11 127.139 1.68 -EM6 C11 N12 N13 118.145 3.00 -EM6 C11 N12 HN12 123.710 1.98 -EM6 N13 N12 HN12 118.145 3.00 -EM6 C07 N13 N12 109.471 3.00 -EM6 C07 N13 C14 120.772 1.58 -EM6 N12 N13 C14 109.471 3.00 -EM6 C03 C14 N13 118.466 3.00 -EM6 C03 C14 O15 123.069 1.74 -EM6 N13 C14 O15 118.466 3.00 +EM6 C02 C01 H01 109.502 1.50 +EM6 C02 C01 H01A 109.502 1.50 +EM6 C02 C01 H01B 109.502 1.50 +EM6 H01 C01 H01A 109.418 1.57 +EM6 H01 C01 H01B 109.418 1.57 +EM6 H01A C01 H01B 109.418 1.57 +EM6 C01 C02 C03 113.795 3.00 +EM6 C01 C02 H02 108.757 1.50 +EM6 C01 C02 H02A 108.757 1.50 +EM6 C03 C02 H02 108.878 1.50 +EM6 C03 C02 H02A 108.878 1.50 +EM6 H02 C02 H02A 107.653 1.50 +EM6 C02 C03 C04 120.866 3.00 +EM6 C02 C03 C14 119.713 2.64 +EM6 C04 C03 C14 119.421 3.00 +EM6 C03 C04 C05 122.184 1.50 +EM6 C03 C04 N06 121.315 1.50 +EM6 C05 C04 N06 116.501 1.65 +EM6 C04 C05 H05 109.657 1.50 +EM6 C04 C05 H05A 109.657 1.50 +EM6 C04 C05 H05B 109.657 1.50 +EM6 H05 C05 H05A 109.327 3.00 +EM6 H05 C05 H05B 109.327 3.00 +EM6 H05A C05 H05B 109.327 3.00 +EM6 C04 N06 C07 116.941 1.50 +EM6 N06 C07 C08 129.522 3.00 +EM6 N06 C07 N13 122.536 1.50 +EM6 C08 C07 N13 107.942 1.50 +EM6 C07 C08 C09 126.517 3.00 +EM6 C07 C08 C11 108.199 3.00 +EM6 C09 C08 C11 125.283 3.00 +EM6 C08 C09 N10 180.000 3.00 +EM6 C08 C11 N12 107.313 1.50 +EM6 C08 C11 H11 126.638 2.39 +EM6 N12 C11 H11 126.048 3.00 +EM6 C11 N12 N13 108.273 3.00 +EM6 C11 N12 HN12 126.178 3.00 +EM6 N13 N12 HN12 125.549 2.54 +EM6 C07 N13 N12 108.273 3.00 +EM6 C07 N13 C14 120.455 2.58 +EM6 N12 N13 C14 131.272 3.00 +EM6 C03 C14 N13 119.332 1.50 +EM6 C03 C14 O15 122.024 2.85 +EM6 N13 C14 O15 118.644 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -143,58 +175,85 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -EM6 sp3_sp3_1 H01 C01 C02 C03 180.000 10.0 3 -EM6 sp2_sp2_9 C08 C11 N12 N13 0.000 5.0 2 -EM6 sp2_sp2_13 C11 N12 N13 C07 0.000 5.0 2 -EM6 const_15 O15 C14 N13 C07 180.000 10.0 2 -EM6 sp2_sp3_2 C04 C03 C02 C01 -90.000 10.0 6 -EM6 const_20 C02 C03 C14 O15 0.000 10.0 2 -EM6 const_sp2_sp2_4 C02 C03 C04 C05 0.000 5.0 2 -EM6 sp2_sp3_7 C03 C04 C05 H05 150.000 10.0 6 -EM6 const_sp2_sp2_6 C05 C04 N06 C07 180.000 5.0 2 -EM6 const_sp2_sp2_8 C08 C07 N06 C04 180.000 5.0 2 -EM6 const_10 N06 C07 N13 N12 180.000 10.0 2 -EM6 sp2_sp2_4 N06 C07 C08 C09 0.000 5.0 2 -EM6 sp2_sp2_7 C09 C08 C11 N12 180.000 5.0 2 -EM6 other_tor_1 N10 C09 C08 C07 90.000 10.0 1 +EM6 sp3_sp3_1 H01 C01 C02 C03 180.000 10.0 3 +EM6 sp2_sp2_1 C08 C11 N12 N13 0.000 5.0 1 +EM6 sp2_sp2_2 C11 N12 N13 C07 0.000 5.0 1 +EM6 const_0 O15 C14 N13 C07 180.000 0.0 1 +EM6 sp2_sp3_1 C04 C03 C02 C01 -90.000 20.0 6 +EM6 const_1 C02 C03 C14 O15 0.000 0.0 1 +EM6 const_2 C02 C03 C04 C05 0.000 0.0 1 +EM6 sp2_sp3_2 C03 C04 C05 H05 150.000 20.0 6 +EM6 const_3 C05 C04 N06 C07 180.000 0.0 1 +EM6 const_4 C08 C07 N06 C04 180.000 0.0 1 +EM6 const_5 N06 C07 N13 N12 180.000 0.0 1 +EM6 sp2_sp2_3 N06 C07 C08 C09 0.000 5.0 1 +EM6 sp2_sp2_4 C09 C08 C11 N12 180.000 5.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -EM6 plan-1 C02 0.020 -EM6 plan-1 C03 0.020 -EM6 plan-1 C04 0.020 -EM6 plan-1 C05 0.020 -EM6 plan-1 C07 0.020 -EM6 plan-1 C08 0.020 -EM6 plan-1 C09 0.020 -EM6 plan-1 C11 0.020 -EM6 plan-1 C14 0.020 -EM6 plan-1 H11 0.020 -EM6 plan-1 HN12 0.020 -EM6 plan-1 N06 0.020 -EM6 plan-1 N12 0.020 -EM6 plan-1 N13 0.020 -EM6 plan-1 O15 0.020 +EM6 plan-1 C02 0.020 +EM6 plan-1 C03 0.020 +EM6 plan-1 C04 0.020 +EM6 plan-1 C05 0.020 +EM6 plan-1 C07 0.020 +EM6 plan-1 C08 0.020 +EM6 plan-1 C14 0.020 +EM6 plan-1 N06 0.020 +EM6 plan-1 N12 0.020 +EM6 plan-1 N13 0.020 +EM6 plan-1 O15 0.020 +EM6 plan-2 C07 0.020 +EM6 plan-2 C08 0.020 +EM6 plan-2 C09 0.020 +EM6 plan-2 C11 0.020 +EM6 plan-3 C08 0.020 +EM6 plan-3 C11 0.020 +EM6 plan-3 H11 0.020 +EM6 plan-3 N12 0.020 +EM6 plan-4 C11 0.020 +EM6 plan-4 HN12 0.020 +EM6 plan-4 N12 0.020 +EM6 plan-4 N13 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +EM6 ring-1 C07 NO +EM6 ring-1 C08 NO +EM6 ring-1 C11 NO +EM6 ring-1 N12 NO +EM6 ring-1 N13 NO +EM6 ring-2 C03 YES +EM6 ring-2 C04 YES +EM6 ring-2 N06 YES +EM6 ring-2 C07 YES +EM6 ring-2 N13 YES +EM6 ring-2 C14 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -EM6 InChI InChI 1.03 InChI=1S/C10H10N4O/c1-3-8-6(2)13-9-7(4-11)5-12-14(9)10(8)15/h5,12H,3H2,1-2H3 -EM6 InChIKey InChI 1.03 PJIRQIUNBLUWJK-UHFFFAOYSA-N -EM6 SMILES_CANONICAL CACTVS 3.385 CCC1=C(C)N=C2N(NC=C2C#N)C1=O -EM6 SMILES CACTVS 3.385 CCC1=C(C)N=C2N(NC=C2C#N)C1=O -EM6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CCC1=C(N=C2C(=CNN2C1=O)C#N)C -EM6 SMILES "OpenEye OEToolkits" 1.7.6 CCC1=C(N=C2C(=CNN2C1=O)C#N)C +EM6 InChI InChI 1.03 "InChI=1S/C10H10N4O/c1-3-8-6(2)13-9-7(4-11)5-12-14(9)10(8)15/h5,12H,3H2,1-2H3" +EM6 InChIKey InChI 1.03 PJIRQIUNBLUWJK-UHFFFAOYSA-N +EM6 SMILES_CANONICAL CACTVS 3.385 "CCC1=C(C)N=C2N(NC=C2C#N)C1=O" +EM6 SMILES CACTVS 3.385 "CCC1=C(C)N=C2N(NC=C2C#N)C1=O" +EM6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCC1=C(N=C2C(=CNN2C1=O)C#N)C" +EM6 SMILES "OpenEye OEToolkits" 1.7.6 "CCC1=C(N=C2C(=CNN2C1=O)C#N)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -EM6 acedrg 243 "dictionary generator" -EM6 acedrg_database 11 "data source" -EM6 rdkit 2017.03.2 "Chemoinformatics tool" -EM6 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +EM6 acedrg 326 "dictionary generator" +EM6 acedrg_database 12 "data source" +EM6 rdkit 2023.03.3 "Chemoinformatics tool" +EM6 servalcat 0.4.120 'optimization tool' diff --git a/e/EMH.cif b/e/EMH.cif index b9fc8068c..e91c9f400 100644 --- a/e/EMH.cif +++ b/e/EMH.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,174 +7,251 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -EMH EMH 9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile NON-POLYMER 70 36 . -# +EMH EMH "9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile" NON-POLYMER 70 36 . + data_comp_EMH -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -EMH C4 C CR16 0 -22.354 14.421 -10.433 -EMH C5 C CR6 0 -20.091 15.254 -10.730 -EMH C6 C CR16 0 -21.477 15.372 -10.925 -EMH C7 C CR56 0 -22.437 12.169 -9.090 -EMH C8 C CR56 0 -21.385 11.411 -8.541 -EMH C10 C CR6 0 -24.629 8.097 -6.819 -EMH C13 C CR16 0 -25.395 10.022 -8.051 -EMH C15 C CR66 0 -24.066 10.475 -8.212 -EMH C17 C CT 0 -21.522 10.123 -7.782 -EMH C21 C CH3 0 -20.921 10.304 -6.372 -EMH C22 C CH3 0 -20.742 9.016 -8.521 -EMH C24 C CH3 0 -27.699 8.615 -5.835 -EMH C26 C CH1 0 -25.285 4.416 -4.660 -EMH C28 C CH2 0 -25.466 4.513 -6.174 -EMH N19 N NSP 0 -18.542 17.098 -11.685 -EMH C18 C CSP 0 -19.204 16.262 -11.255 -EMH C3 C CR16 0 -19.569 14.166 -10.031 -EMH C1 C CR56 0 -20.447 13.205 -9.533 -EMH C2 C CR56 0 -21.845 13.318 -9.726 -EMH N9 N NR5 0 -20.197 12.052 -8.820 -EMH C14 C CR66 0 -23.005 9.722 -7.665 -EMH C16 C CR6 0 -23.835 11.745 -8.962 -EMH O20 O O 0 -24.751 12.395 -9.441 -EMH C12 C CR16 0 -23.311 8.541 -6.976 -EMH C11 C CR6 0 -25.692 8.846 -7.365 -EMH C23 C CH2 0 -27.133 8.402 -7.217 -EMH N25 N NT 0 -24.914 6.904 -6.121 -EMH C29 C CH2 0 -24.673 6.859 -4.672 -EMH C27 C CH2 0 -25.515 5.783 -4.025 -EMH C30 C CH2 0 -24.630 5.620 -6.776 -EMH N31 N NT 0 -26.052 3.383 -3.894 -EMH C32 C CH2 0 -26.717 2.314 -4.638 -EMH C34 C CH2 0 -27.603 1.513 -3.709 -EMH O36 O O2 0 -26.877 0.978 -2.609 -EMH C35 C CH2 0 -26.222 2.015 -1.889 -EMH C33 C CH2 0 -25.296 2.810 -2.782 -EMH H4 H H 0 -23.286 14.507 -10.568 -EMH H6 H H 0 -21.823 16.117 -11.403 -EMH H13 H H 0 -26.104 10.523 -8.414 -EMH H21 H H 0 -20.045 10.721 -6.441 -EMH H21A H H 0 -20.829 9.439 -5.939 -EMH H21B H H 0 -21.506 10.869 -5.839 -EMH H22 H H 0 -19.852 9.336 -8.744 -EMH H22A H H 0 -21.212 8.778 -9.338 -EMH H22B H H 0 -20.666 8.231 -7.953 -EMH H24 H H 0 -28.667 8.540 -5.865 -EMH H24A H H 0 -27.454 9.500 -5.516 -EMH H24B H H 0 -27.341 7.944 -5.230 -EMH H26 H H 0 -24.335 4.199 -4.514 -EMH H28 H H 0 -25.213 3.659 -6.584 -EMH H28A H H 0 -26.413 4.675 -6.373 -EMH H3 H H 0 -18.630 14.085 -9.898 -EMH H9 H H 0 -19.412 11.767 -8.578 -EMH H12 H H 0 -22.614 8.026 -6.605 -EMH H23 H H 0 -27.687 8.894 -7.860 -EMH H23A H H 0 -27.200 7.449 -7.442 -EMH H29 H H 0 -24.894 7.738 -4.273 -EMH H29A H H 0 -23.714 6.675 -4.505 -EMH H27 H H 0 -25.301 5.732 -3.070 -EMH H27A H H 0 -26.464 6.018 -4.110 -EMH H30 H H 0 -24.826 5.694 -7.744 -EMH H30A H H 0 -23.669 5.405 -6.671 -EMH H32 H H 0 -27.260 2.690 -5.348 -EMH H32A H H 0 -26.053 1.731 -5.039 -EMH H34 H H 0 -28.013 0.779 -4.208 -EMH H34A H H 0 -28.320 2.088 -3.372 -EMH H35 H H 0 -25.707 1.622 -1.157 -EMH H35A H H 0 -26.893 2.614 -1.503 -EMH H33 H H 0 -24.878 3.519 -2.269 -EMH H33A H H 0 -24.598 2.231 -3.125 +EMH C4 C4 C CR16 0 -22.503 14.526 -10.302 +EMH C5 C5 C CR6 0 -20.312 15.446 -10.730 +EMH C6 C6 C CR16 0 -21.711 15.525 -10.818 +EMH C7 C7 C CR56 0 -22.385 12.226 -9.052 +EMH C8 C8 C CR56 0 -21.303 11.505 -8.633 +EMH C10 C10 C CR6 0 -24.410 7.899 -7.000 +EMH C13 C13 C CR16 0 -25.215 9.938 -8.016 +EMH C15 C15 C CR66 0 -23.916 10.428 -8.188 +EMH C17 C17 C CT 0 -21.382 10.172 -7.911 +EMH C21 C21 C CH3 0 -20.737 10.358 -6.512 +EMH C22 C22 C CH3 0 -20.559 9.141 -8.732 +EMH C24 C24 C CH3 0 -27.524 8.438 -5.921 +EMH C26 C26 C CH1 0 -25.421 4.214 -4.738 +EMH C28 C28 C CH2 0 -26.139 4.721 -6.000 +EMH N19 N19 N NSP 0 -18.874 17.349 -11.715 +EMH C18 C18 C CSP 0 -19.511 16.506 -11.279 +EMH C3 C3 C CR16 0 -19.692 14.369 -10.126 +EMH C1 C1 C CR56 0 -20.493 13.366 -9.609 +EMH C2 C2 C CR56 0 -21.895 13.425 -9.686 +EMH N9 N9 N NH1 0 -20.151 12.197 -8.965 +EMH C14 C14 C CR66 0 -22.828 9.660 -7.743 +EMH C16 C16 C CR6 0 -23.747 11.756 -8.843 +EMH O20 O20 O O 0 -24.705 12.422 -9.204 +EMH C12 C12 C CR16 0 -23.114 8.437 -7.123 +EMH C11 C11 C CR6 0 -25.490 8.706 -7.421 +EMH C23 C23 C CH2 0 -26.971 8.371 -7.323 +EMH N25 N25 N NH0 0 -24.583 6.621 -6.316 +EMH C29 C29 C CH2 0 -23.899 6.298 -5.039 +EMH C27 C27 C CH2 0 -24.767 5.453 -4.101 +EMH C30 C30 C CH2 0 -25.196 5.439 -6.962 +EMH N31 N31 N N30 0 -26.249 3.280 -3.900 +EMH C32 C32 C CH2 0 -26.433 1.916 -4.434 +EMH C34 C34 C CH2 0 -27.572 1.215 -3.725 +EMH O36 O36 O O2 0 -27.347 1.152 -2.316 +EMH C35 C35 C CH2 0 -27.122 2.441 -1.740 +EMH C33 C33 C CH2 0 -26.019 3.208 -2.443 +EMH H4 H4 H H 0 -23.445 14.577 -10.361 +EMH H6 H6 H H 0 -22.112 16.269 -11.234 +EMH H13 H13 H H 0 -25.939 10.458 -8.318 +EMH H21 H21 H H 0 -20.656 9.501 -6.063 +EMH H21A H21A H H 0 -21.295 10.945 -5.977 +EMH H21B H21B H H 0 -19.856 10.754 -6.606 +EMH H22 H22 H H 0 -19.670 9.491 -8.904 +EMH H22A H22A H H 0 -21.004 8.973 -9.578 +EMH H22B H22B H H 0 -20.481 8.306 -8.242 +EMH H24 H24 H H 0 -28.466 8.206 -5.933 +EMH H24A H24A H H 0 -27.418 9.337 -5.572 +EMH H24B H24B H H 0 -27.046 7.813 -5.354 +EMH H26 H26 H H 0 -24.666 3.672 -5.065 +EMH H28 H28 H H 0 -26.865 5.336 -5.739 +EMH H28A H28A H H 0 -26.550 3.966 -6.473 +EMH H3 H3 H H 0 -18.745 14.316 -10.067 +EMH H9 H9 H H 0 -19.334 11.941 -8.801 +EMH H12 H12 H H 0 -22.384 7.900 -6.839 +EMH H23 H23 H H 0 -27.488 8.986 -7.885 +EMH H23A H23A H H 0 -27.123 7.473 -7.676 +EMH H29 H29 H H 0 -23.660 7.133 -4.581 +EMH H29A H29A H H 0 -23.067 5.814 -5.231 +EMH H27 H27 H H 0 -24.200 5.161 -3.353 +EMH H27A H27A H H 0 -25.475 6.026 -3.722 +EMH H30 H30 H H 0 -25.689 5.714 -7.761 +EMH H30A H30A H H 0 -24.488 4.821 -7.250 +EMH H32 H32 H H 0 -25.616 1.403 -4.323 +EMH H32A H32A H H 0 -26.629 1.942 -5.384 +EMH H34 H34 H H 0 -27.658 0.303 -4.075 +EMH H34A H34A H H 0 -28.414 1.690 -3.905 +EMH H35 H35 H H 0 -26.877 2.325 -0.797 +EMH H35A H35A H H 0 -27.954 2.964 -1.771 +EMH H33 H33 H H 0 -25.984 4.099 -2.065 +EMH H33A H33A H H 0 -25.164 2.784 -2.265 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +EMH C4 C[6a](C[5a,6a]C[5a,6a]C[5a,6])(C[6a]C[6a]H)(H){1|C<2>,1|N<3>,3|C<3>} +EMH C5 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CN){1|C<3>,1|H<1>,1|N<3>} +EMH C6 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +EMH C7 C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6,6a]O){2|C<4>,2|H<1>,4|C<3>} +EMH C8 C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6,6a]CC){1|O<1>,4|C<3>} +EMH C10 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(N[6]C[6]2){1|C<3>,3|C<4>,5|H<1>} +EMH C13 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]C)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>} +EMH C15 C[6,6a](C[6,6a]C[6a]C[6])(C[6]C[5a,6]O)(C[6a]C[6a]H){1|H<1>,3|C<3>,3|C<4>} +EMH C17 C[6](C[5a,6]C[5a,6]N[5a])(C[6,6a]C[6,6a]C[6a])(CH3)2{2|H<1>,5|C<3>} +EMH C21 C(C[6]C[5a,6]C[6,6a]C)(H)3 +EMH C22 C(C[6]C[5a,6]C[6,6a]C)(H)3 +EMH C24 C(CC[6a]HH)(H)3 +EMH C26 C[6](C[6]C[6]HH)2(N[6]C[6]2)(H){1|N<3>,2|C<4>,8|H<1>} +EMH C28 C[6](C[6]C[6]N[6]H)(C[6]N[6]HH)(H)2{1|C<3>,2|H<1>,3|C<4>} +EMH N19 N(CC[6a]) +EMH C18 C(C[6a]C[6a]2)(N) +EMH C3 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +EMH C1 C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<2>,1|C<4>,1|H<1>,2|C<3>} +EMH C2 C[5a,6a](C[5a,6]C[5a,6]C[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,1|O<1>,2|C<3>,3|H<1>} +EMH N9 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,2|C<4>,4|C<3>} +EMH C14 C[6,6a](C[6,6a]C[6a]C[6])(C[6]C[5a,6]CC)(C[6a]C[6a]H){1|H<1>,1|O<1>,2|C<3>,2|N<3>} +EMH C16 C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6,6a]C[6,6a]C[6a])(O){1|C<4>,1|H<1>,1|N<3>,4|C<3>} +EMH O20 O(C[6]C[5a,6]C[6,6a]) +EMH C12 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]N[6])(H){3|C<3>,5|C<4>} +EMH C11 C[6a](C[6a]C[6a]N[6])(C[6a]C[6,6a]H)(CCHH){1|H<1>,2|C<3>,2|C<4>} +EMH C23 C(C[6a]C[6a]2)(CH3)(H)2 +EMH N25 N[6](C[6a]C[6a]2)(C[6]C[6]HH)2{2|C<3>,2|C<4>,5|H<1>} +EMH C29 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{1|C<4>,1|N<3>,2|C<3>,3|H<1>} +EMH C27 C[6](C[6]C[6]N[6]H)(C[6]N[6]HH)(H)2{1|C<3>,2|H<1>,3|C<4>} +EMH C30 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{1|C<4>,1|N<3>,2|C<3>,3|H<1>} +EMH N31 N[6](C[6]C[6]2H)(C[6]C[6]HH)2{1|O<2>,2|C<4>,8|H<1>} +EMH C32 C[6](C[6]O[6]HH)(N[6]C[6]2)(H)2{3|C<4>,3|H<1>} +EMH C34 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +EMH O36 O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +EMH C35 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +EMH C33 C[6](C[6]O[6]HH)(N[6]C[6]2)(H)2{3|C<4>,3|H<1>} +EMH H4 H(C[6a]C[5a,6a]C[6a]) +EMH H6 H(C[6a]C[6a]2) +EMH H13 H(C[6a]C[6,6a]C[6a]) +EMH H21 H(CC[6]HH) +EMH H21A H(CC[6]HH) +EMH H21B H(CC[6]HH) +EMH H22 H(CC[6]HH) +EMH H22A H(CC[6]HH) +EMH H22B H(CC[6]HH) +EMH H24 H(CCHH) +EMH H24A H(CCHH) +EMH H24B H(CCHH) +EMH H26 H(C[6]C[6]2N[6]) +EMH H28 H(C[6]C[6]2H) +EMH H28A H(C[6]C[6]2H) +EMH H3 H(C[6a]C[5a,6a]C[6a]) +EMH H9 H(N[5a]C[5a,6a]C[5a,6]) +EMH H12 H(C[6a]C[6,6a]C[6a]) +EMH H23 H(CC[6a]CH) +EMH H23A H(CC[6a]CH) +EMH H29 H(C[6]C[6]N[6]H) +EMH H29A H(C[6]C[6]N[6]H) +EMH H27 H(C[6]C[6]2H) +EMH H27A H(C[6]C[6]2H) +EMH H30 H(C[6]C[6]N[6]H) +EMH H30A H(C[6]C[6]N[6]H) +EMH H32 H(C[6]C[6]N[6]H) +EMH H32A H(C[6]C[6]N[6]H) +EMH H34 H(C[6]C[6]O[6]H) +EMH H34A H(C[6]C[6]O[6]H) +EMH H35 H(C[6]C[6]O[6]H) +EMH H35A H(C[6]C[6]O[6]H) +EMH H33 H(C[6]C[6]N[6]H) +EMH H33A H(C[6]C[6]N[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -EMH C4 C6 DOUBLE y 1.378 0.0116 1.378 0.0116 -EMH C4 C2 SINGLE y 1.401 0.0100 1.401 0.0100 -EMH C5 C6 SINGLE y 1.399 0.0124 1.399 0.0124 -EMH C5 C18 SINGLE n 1.442 0.0100 1.442 0.0100 -EMH C5 C3 DOUBLE y 1.392 0.0107 1.392 0.0107 -EMH C7 C8 DOUBLE y 1.414 0.0200 1.414 0.0200 -EMH C7 C2 SINGLE y 1.442 0.0100 1.442 0.0100 -EMH C7 C16 SINGLE n 1.468 0.0100 1.468 0.0100 -EMH C8 C17 SINGLE n 1.497 0.0118 1.497 0.0118 -EMH C8 N9 SINGLE y 1.376 0.0100 1.376 0.0100 -EMH C10 C12 DOUBLE y 1.395 0.0112 1.395 0.0112 -EMH C10 C11 SINGLE y 1.406 0.0100 1.406 0.0100 -EMH C10 N25 SINGLE n 1.405 0.0196 1.405 0.0196 -EMH C13 C15 SINGLE y 1.404 0.0123 1.404 0.0123 -EMH C13 C11 DOUBLE y 1.391 0.0101 1.391 0.0101 -EMH C15 C14 DOUBLE y 1.399 0.0100 1.399 0.0100 -EMH C15 C16 SINGLE n 1.480 0.0138 1.480 0.0138 -EMH C17 C21 SINGLE n 1.541 0.0101 1.541 0.0101 -EMH C17 C22 SINGLE n 1.541 0.0101 1.541 0.0101 -EMH C17 C14 SINGLE n 1.529 0.0100 1.529 0.0100 -EMH C24 C23 SINGLE n 1.508 0.0200 1.508 0.0200 -EMH C26 C28 SINGLE n 1.522 0.0112 1.522 0.0112 -EMH C26 C27 SINGLE n 1.522 0.0112 1.522 0.0112 -EMH C26 N31 SINGLE n 1.478 0.0168 1.478 0.0168 -EMH C28 C30 SINGLE n 1.506 0.0192 1.506 0.0192 -EMH N19 C18 TRIPLE n 1.149 0.0200 1.149 0.0200 -EMH C3 C1 SINGLE y 1.391 0.0100 1.391 0.0100 -EMH C1 C2 DOUBLE y 1.415 0.0100 1.415 0.0100 -EMH C1 N9 SINGLE y 1.378 0.0100 1.378 0.0100 -EMH C14 C12 SINGLE y 1.392 0.0100 1.392 0.0100 -EMH C16 O20 DOUBLE n 1.220 0.0100 1.220 0.0100 -EMH C11 C23 SINGLE n 1.512 0.0116 1.512 0.0116 -EMH N25 C29 SINGLE n 1.468 0.0100 1.468 0.0100 -EMH N25 C30 SINGLE n 1.468 0.0100 1.468 0.0100 -EMH C29 C27 SINGLE n 1.506 0.0192 1.506 0.0192 -EMH N31 C32 SINGLE n 1.457 0.0100 1.457 0.0100 -EMH N31 C33 SINGLE n 1.457 0.0100 1.457 0.0100 -EMH C32 C34 SINGLE n 1.510 0.0113 1.510 0.0113 -EMH C34 O36 SINGLE n 1.420 0.0100 1.420 0.0100 -EMH O36 C35 SINGLE n 1.420 0.0100 1.420 0.0100 -EMH C35 C33 SINGLE n 1.510 0.0113 1.510 0.0113 -EMH C4 H4 SINGLE n 1.082 0.0130 0.946 0.0118 -EMH C6 H6 SINGLE n 1.082 0.0130 0.950 0.0200 -EMH C13 H13 SINGLE n 1.082 0.0130 0.942 0.0140 -EMH C21 H21 SINGLE n 1.089 0.0100 0.972 0.0163 -EMH C21 H21A SINGLE n 1.089 0.0100 0.972 0.0163 -EMH C21 H21B SINGLE n 1.089 0.0100 0.972 0.0163 -EMH C22 H22 SINGLE n 1.089 0.0100 0.972 0.0163 -EMH C22 H22A SINGLE n 1.089 0.0100 0.972 0.0163 -EMH C22 H22B SINGLE n 1.089 0.0100 0.972 0.0163 -EMH C24 H24 SINGLE n 1.089 0.0100 0.972 0.0140 -EMH C24 H24A SINGLE n 1.089 0.0100 0.972 0.0140 -EMH C24 H24B SINGLE n 1.089 0.0100 0.972 0.0140 -EMH C26 H26 SINGLE n 1.089 0.0100 0.985 0.0102 -EMH C28 H28 SINGLE n 1.089 0.0100 0.981 0.0147 -EMH C28 H28A SINGLE n 1.089 0.0100 0.981 0.0147 -EMH C3 H3 SINGLE n 1.082 0.0130 0.951 0.0200 -EMH N9 H9 SINGLE n 1.016 0.0100 0.869 0.0200 -EMH C12 H12 SINGLE n 1.082 0.0130 0.943 0.0181 -EMH C23 H23 SINGLE n 1.089 0.0100 0.981 0.0138 -EMH C23 H23A SINGLE n 1.089 0.0100 0.981 0.0138 -EMH C29 H29 SINGLE n 1.089 0.0100 0.990 0.0100 -EMH C29 H29A SINGLE n 1.089 0.0100 0.990 0.0100 -EMH C27 H27 SINGLE n 1.089 0.0100 0.981 0.0147 -EMH C27 H27A SINGLE n 1.089 0.0100 0.981 0.0147 -EMH C30 H30 SINGLE n 1.089 0.0100 0.990 0.0100 -EMH C30 H30A SINGLE n 1.089 0.0100 0.990 0.0100 -EMH C32 H32 SINGLE n 1.089 0.0100 0.970 0.0100 -EMH C32 H32A SINGLE n 1.089 0.0100 0.970 0.0100 -EMH C34 H34 SINGLE n 1.089 0.0100 0.978 0.0127 -EMH C34 H34A SINGLE n 1.089 0.0100 0.978 0.0127 -EMH C35 H35 SINGLE n 1.089 0.0100 0.978 0.0127 -EMH C35 H35A SINGLE n 1.089 0.0100 0.978 0.0127 -EMH C33 H33 SINGLE n 1.089 0.0100 0.970 0.0100 -EMH C33 H33A SINGLE n 1.089 0.0100 0.970 0.0100 +EMH C4 C6 DOUBLE y 1.375 0.0100 1.375 0.0100 +EMH C4 C2 SINGLE y 1.399 0.0100 1.399 0.0100 +EMH C5 C6 SINGLE y 1.405 0.0100 1.405 0.0100 +EMH C5 C18 SINGLE n 1.437 0.0100 1.437 0.0100 +EMH C5 C3 DOUBLE y 1.384 0.0100 1.384 0.0100 +EMH C7 C8 DOUBLE y 1.367 0.0108 1.367 0.0108 +EMH C7 C2 SINGLE y 1.441 0.0100 1.441 0.0100 +EMH C7 C16 SINGLE n 1.457 0.0149 1.457 0.0149 +EMH C8 C17 SINGLE n 1.512 0.0100 1.512 0.0100 +EMH C8 N9 SINGLE y 1.379 0.0100 1.379 0.0100 +EMH C10 C12 DOUBLE y 1.395 0.0142 1.395 0.0142 +EMH C10 C11 SINGLE y 1.401 0.0104 1.401 0.0104 +EMH C10 N25 SINGLE n 1.428 0.0157 1.428 0.0157 +EMH C13 C15 SINGLE y 1.397 0.0100 1.397 0.0100 +EMH C13 C11 DOUBLE y 1.393 0.0120 1.393 0.0120 +EMH C15 C14 DOUBLE y 1.400 0.0100 1.400 0.0100 +EMH C15 C16 SINGLE n 1.483 0.0100 1.483 0.0100 +EMH C17 C21 SINGLE n 1.539 0.0126 1.539 0.0126 +EMH C17 C22 SINGLE n 1.539 0.0126 1.539 0.0126 +EMH C17 C14 SINGLE n 1.525 0.0100 1.525 0.0100 +EMH C24 C23 SINGLE n 1.508 0.0200 1.508 0.0200 +EMH C26 C28 SINGLE n 1.524 0.0100 1.524 0.0100 +EMH C26 C27 SINGLE n 1.524 0.0100 1.524 0.0100 +EMH C26 N31 SINGLE n 1.479 0.0100 1.479 0.0100 +EMH C28 C30 SINGLE n 1.512 0.0169 1.512 0.0169 +EMH N19 C18 TRIPLE n 1.143 0.0104 1.143 0.0104 +EMH C3 C1 SINGLE y 1.384 0.0100 1.384 0.0100 +EMH C1 C2 DOUBLE y 1.407 0.0148 1.407 0.0148 +EMH C1 N9 SINGLE y 1.378 0.0100 1.378 0.0100 +EMH C14 C12 SINGLE y 1.391 0.0100 1.391 0.0100 +EMH C16 O20 DOUBLE n 1.220 0.0100 1.220 0.0100 +EMH C11 C23 SINGLE n 1.509 0.0124 1.509 0.0124 +EMH N25 C29 SINGLE n 1.466 0.0130 1.466 0.0130 +EMH N25 C30 SINGLE n 1.466 0.0130 1.466 0.0130 +EMH C29 C27 SINGLE n 1.512 0.0169 1.512 0.0169 +EMH N31 C32 SINGLE n 1.457 0.0100 1.457 0.0100 +EMH N31 C33 SINGLE n 1.457 0.0100 1.457 0.0100 +EMH C32 C34 SINGLE n 1.510 0.0113 1.510 0.0113 +EMH C34 O36 SINGLE n 1.420 0.0130 1.420 0.0130 +EMH O36 C35 SINGLE n 1.420 0.0130 1.420 0.0130 +EMH C35 C33 SINGLE n 1.510 0.0113 1.510 0.0113 +EMH C4 H4 SINGLE n 1.085 0.0150 0.945 0.0148 +EMH C6 H6 SINGLE n 1.085 0.0150 0.942 0.0184 +EMH C13 H13 SINGLE n 1.085 0.0150 0.942 0.0114 +EMH C21 H21 SINGLE n 1.092 0.0100 0.970 0.0148 +EMH C21 H21A SINGLE n 1.092 0.0100 0.970 0.0148 +EMH C21 H21B SINGLE n 1.092 0.0100 0.970 0.0148 +EMH C22 H22 SINGLE n 1.092 0.0100 0.970 0.0148 +EMH C22 H22A SINGLE n 1.092 0.0100 0.970 0.0148 +EMH C22 H22B SINGLE n 1.092 0.0100 0.970 0.0148 +EMH C24 H24 SINGLE n 1.092 0.0100 0.970 0.0138 +EMH C24 H24A SINGLE n 1.092 0.0100 0.970 0.0138 +EMH C24 H24B SINGLE n 1.092 0.0100 0.970 0.0138 +EMH C26 H26 SINGLE n 1.092 0.0100 0.984 0.0100 +EMH C28 H28 SINGLE n 1.092 0.0100 0.984 0.0200 +EMH C28 H28A SINGLE n 1.092 0.0100 0.984 0.0200 +EMH C3 H3 SINGLE n 1.085 0.0150 0.950 0.0200 +EMH N9 H9 SINGLE n 1.013 0.0120 0.872 0.0142 +EMH C12 H12 SINGLE n 1.085 0.0150 0.950 0.0100 +EMH C23 H23 SINGLE n 1.092 0.0100 0.980 0.0136 +EMH C23 H23A SINGLE n 1.092 0.0100 0.980 0.0136 +EMH C29 H29 SINGLE n 1.092 0.0100 0.981 0.0155 +EMH C29 H29A SINGLE n 1.092 0.0100 0.981 0.0155 +EMH C27 H27 SINGLE n 1.092 0.0100 0.984 0.0200 +EMH C27 H27A SINGLE n 1.092 0.0100 0.984 0.0200 +EMH C30 H30 SINGLE n 1.092 0.0100 0.981 0.0155 +EMH C30 H30A SINGLE n 1.092 0.0100 0.981 0.0155 +EMH C32 H32 SINGLE n 1.092 0.0100 0.970 0.0100 +EMH C32 H32A SINGLE n 1.092 0.0100 0.970 0.0100 +EMH C34 H34 SINGLE n 1.092 0.0100 0.981 0.0188 +EMH C34 H34A SINGLE n 1.092 0.0100 0.981 0.0188 +EMH C35 H35 SINGLE n 1.092 0.0100 0.981 0.0188 +EMH C35 H35A SINGLE n 1.092 0.0100 0.981 0.0188 +EMH C33 H33 SINGLE n 1.092 0.0100 0.970 0.0100 +EMH C33 H33A SINGLE n 1.092 0.0100 0.970 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -183,146 +259,147 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -EMH C6 C4 C2 118.832 1.50 -EMH C6 C4 H4 120.931 1.50 -EMH C2 C4 H4 120.236 1.50 -EMH C6 C5 C18 119.745 1.50 -EMH C6 C5 C3 120.562 1.50 -EMH C18 C5 C3 119.693 1.50 -EMH C4 C6 C5 121.029 1.50 -EMH C4 C6 H6 119.219 1.50 -EMH C5 C6 H6 119.752 1.50 -EMH C8 C7 C2 107.458 1.50 -EMH C8 C7 C16 120.738 2.17 -EMH C2 C7 C16 131.804 3.00 -EMH C7 C8 C17 125.079 2.35 -EMH C7 C8 N9 108.361 1.96 -EMH C17 C8 N9 126.561 1.77 -EMH C12 C10 C11 120.012 1.82 -EMH C12 C10 N25 121.751 1.50 -EMH C11 C10 N25 118.237 3.00 -EMH C15 C13 C11 121.092 1.50 -EMH C15 C13 H13 119.718 1.50 -EMH C11 C13 H13 119.190 1.50 -EMH C13 C15 C14 119.924 1.50 -EMH C13 C15 C16 119.589 1.50 -EMH C14 C15 C16 120.487 1.50 -EMH C8 C17 C21 110.281 1.50 -EMH C8 C17 C22 110.281 1.50 -EMH C8 C17 C14 107.689 1.50 -EMH C21 C17 C22 109.375 1.50 -EMH C21 C17 C14 109.678 1.79 -EMH C22 C17 C14 109.678 1.79 -EMH C17 C21 H21 109.520 1.50 -EMH C17 C21 H21A 109.520 1.50 -EMH C17 C21 H21B 109.520 1.50 -EMH H21 C21 H21A 109.362 1.50 -EMH H21 C21 H21B 109.362 1.50 -EMH H21A C21 H21B 109.362 1.50 -EMH C17 C22 H22 109.520 1.50 -EMH C17 C22 H22A 109.520 1.50 -EMH C17 C22 H22B 109.520 1.50 -EMH H22 C22 H22A 109.362 1.50 -EMH H22 C22 H22B 109.362 1.50 -EMH H22A C22 H22B 109.362 1.50 -EMH C23 C24 H24 109.522 1.50 -EMH C23 C24 H24A 109.522 1.50 -EMH C23 C24 H24B 109.522 1.50 -EMH H24 C24 H24A 109.417 1.50 -EMH H24 C24 H24B 109.417 1.50 -EMH H24A C24 H24B 109.417 1.50 -EMH C28 C26 C27 109.747 1.50 -EMH C28 C26 N31 114.683 3.00 -EMH C28 C26 H26 107.103 1.50 -EMH C27 C26 N31 114.683 3.00 -EMH C27 C26 H26 107.103 1.50 -EMH N31 C26 H26 106.002 2.00 -EMH C26 C28 C30 111.123 1.86 -EMH C26 C28 H28 109.117 1.69 -EMH C26 C28 H28A 109.117 1.69 -EMH C30 C28 H28 109.491 1.50 -EMH C30 C28 H28A 109.491 1.50 -EMH H28 C28 H28A 108.019 1.50 -EMH C5 C18 N19 177.968 1.50 -EMH C5 C3 C1 119.075 1.50 -EMH C5 C3 H3 120.226 1.50 -EMH C1 C3 H3 120.698 1.50 -EMH C3 C1 C2 121.640 1.50 -EMH C3 C1 N9 130.141 1.50 -EMH C2 C1 N9 108.219 1.50 -EMH C4 C2 C7 134.166 1.50 -EMH C4 C2 C1 118.861 1.50 -EMH C7 C2 C1 106.973 1.50 -EMH C8 N9 C1 108.990 1.50 -EMH C8 N9 H9 125.053 1.50 -EMH C1 N9 H9 125.957 1.50 -EMH C15 C14 C17 119.666 2.11 -EMH C15 C14 C12 119.235 1.50 -EMH C17 C14 C12 121.099 2.41 -EMH C7 C16 C15 114.765 1.50 -EMH C7 C16 O20 123.405 1.82 -EMH C15 C16 O20 121.830 1.50 -EMH C10 C12 C14 120.762 1.50 -EMH C10 C12 H12 119.596 1.50 -EMH C14 C12 H12 119.642 1.50 -EMH C10 C11 C13 118.975 1.50 -EMH C10 C11 C23 120.547 2.15 -EMH C13 C11 C23 120.479 1.50 -EMH C24 C23 C11 113.822 2.24 -EMH C24 C23 H23 108.760 1.50 -EMH C24 C23 H23A 108.760 1.50 -EMH C11 C23 H23 108.906 1.50 -EMH C11 C23 H23A 108.906 1.50 -EMH H23 C23 H23A 107.696 1.50 -EMH C10 N25 C29 116.897 2.51 -EMH C10 N25 C30 116.897 2.51 -EMH C29 N25 C30 112.274 1.59 -EMH N25 C29 C27 110.760 1.50 -EMH N25 C29 H29 109.286 1.50 -EMH N25 C29 H29A 109.286 1.50 -EMH C27 C29 H29 109.565 1.50 -EMH C27 C29 H29A 109.565 1.50 -EMH H29 C29 H29A 108.202 1.50 -EMH C26 C27 C29 111.123 1.86 -EMH C26 C27 H27 109.117 1.69 -EMH C26 C27 H27A 109.117 1.69 -EMH C29 C27 H27 109.491 1.50 -EMH C29 C27 H27A 109.491 1.50 -EMH H27 C27 H27A 108.019 1.50 -EMH C28 C30 N25 110.760 1.50 -EMH C28 C30 H30 109.565 1.50 -EMH C28 C30 H30A 109.565 1.50 -EMH N25 C30 H30 109.286 1.50 -EMH N25 C30 H30A 109.286 1.50 -EMH H30 C30 H30A 108.202 1.50 -EMH C26 N31 C32 113.457 2.49 -EMH C26 N31 C33 113.457 2.49 -EMH C32 N31 C33 109.116 1.50 -EMH N31 C32 C34 109.493 1.50 -EMH N31 C32 H32 109.763 1.50 -EMH N31 C32 H32A 109.763 1.50 -EMH C34 C32 H32 109.718 1.50 -EMH C34 C32 H32A 109.718 1.50 -EMH H32 C32 H32A 108.265 1.50 -EMH C32 C34 O36 111.556 1.50 -EMH C32 C34 H34 109.320 1.50 -EMH C32 C34 H34A 109.320 1.50 -EMH O36 C34 H34 109.195 1.50 -EMH O36 C34 H34A 109.195 1.50 -EMH H34 C34 H34A 108.175 1.50 -EMH C34 O36 C35 109.829 1.50 -EMH O36 C35 C33 111.556 1.50 -EMH O36 C35 H35 109.195 1.50 -EMH O36 C35 H35A 109.195 1.50 -EMH C33 C35 H35 109.320 1.50 -EMH C33 C35 H35A 109.320 1.50 -EMH H35 C35 H35A 108.175 1.50 -EMH N31 C33 C35 109.493 1.50 -EMH N31 C33 H33 109.763 1.50 -EMH N31 C33 H33A 109.763 1.50 -EMH C35 C33 H33 109.718 1.50 -EMH C35 C33 H33A 109.718 1.50 -EMH H33 C33 H33A 108.265 1.50 +EMH C6 C4 C2 118.655 1.50 +EMH C6 C4 H4 120.945 1.50 +EMH C2 C4 H4 120.400 1.50 +EMH C6 C5 C18 119.074 1.50 +EMH C6 C5 C3 121.788 1.50 +EMH C18 C5 C3 119.138 1.50 +EMH C4 C6 C5 120.819 1.50 +EMH C4 C6 H6 119.527 1.50 +EMH C5 C6 H6 119.654 1.50 +EMH C8 C7 C2 107.492 1.50 +EMH C8 C7 C16 121.239 2.40 +EMH C2 C7 C16 131.269 3.00 +EMH C7 C8 C17 124.639 3.00 +EMH C7 C8 N9 109.133 1.50 +EMH C17 C8 N9 126.229 3.00 +EMH C12 C10 C11 119.897 3.00 +EMH C12 C10 N25 121.478 1.53 +EMH C11 C10 N25 118.625 3.00 +EMH C15 C13 C11 121.386 1.50 +EMH C15 C13 H13 119.562 1.50 +EMH C11 C13 H13 119.056 1.50 +EMH C13 C15 C14 119.772 1.50 +EMH C13 C15 C16 118.909 1.50 +EMH C14 C15 C16 121.319 1.50 +EMH C8 C17 C21 110.515 1.50 +EMH C8 C17 C22 110.515 1.50 +EMH C8 C17 C14 109.870 3.00 +EMH C21 C17 C22 109.260 1.54 +EMH C21 C17 C14 109.544 3.00 +EMH C22 C17 C14 109.544 3.00 +EMH C17 C21 H21 109.507 1.50 +EMH C17 C21 H21A 109.507 1.50 +EMH C17 C21 H21B 109.507 1.50 +EMH H21 C21 H21A 109.357 1.77 +EMH H21 C21 H21B 109.357 1.77 +EMH H21A C21 H21B 109.357 1.77 +EMH C17 C22 H22 109.507 1.50 +EMH C17 C22 H22A 109.507 1.50 +EMH C17 C22 H22B 109.507 1.50 +EMH H22 C22 H22A 109.357 1.77 +EMH H22 C22 H22B 109.357 1.77 +EMH H22A C22 H22B 109.357 1.77 +EMH C23 C24 H24 109.502 1.50 +EMH C23 C24 H24A 109.502 1.50 +EMH C23 C24 H24B 109.502 1.50 +EMH H24 C24 H24A 109.418 1.57 +EMH H24 C24 H24B 109.418 1.57 +EMH H24A C24 H24B 109.418 1.57 +EMH C28 C26 C27 111.672 3.00 +EMH C28 C26 N31 113.585 3.00 +EMH C28 C26 H26 106.660 1.50 +EMH C27 C26 N31 113.585 3.00 +EMH C27 C26 H26 106.660 1.50 +EMH N31 C26 H26 107.255 1.55 +EMH C26 C28 C30 111.198 2.51 +EMH C26 C28 H28 109.416 1.50 +EMH C26 C28 H28A 109.416 1.50 +EMH C30 C28 H28 109.517 1.50 +EMH C30 C28 H28A 109.517 1.50 +EMH H28 C28 H28A 108.066 1.50 +EMH C5 C18 N19 180.000 3.00 +EMH C5 C3 C1 118.313 1.50 +EMH C5 C3 H3 121.043 1.50 +EMH C1 C3 H3 120.644 1.50 +EMH C3 C1 C2 121.533 1.50 +EMH C3 C1 N9 130.388 1.50 +EMH C2 C1 N9 108.079 1.50 +EMH C4 C2 C7 134.374 1.56 +EMH C4 C2 C1 118.892 1.50 +EMH C7 C2 C1 106.734 1.50 +EMH C8 N9 C1 108.562 1.50 +EMH C8 N9 H9 125.723 3.00 +EMH C1 N9 H9 125.715 3.00 +EMH C15 C14 C17 119.805 3.00 +EMH C15 C14 C12 119.066 1.50 +EMH C17 C14 C12 121.128 3.00 +EMH C7 C16 C15 116.014 1.50 +EMH C7 C16 O20 122.575 1.50 +EMH C15 C16 O20 121.410 1.50 +EMH C10 C12 C14 120.849 1.62 +EMH C10 C12 H12 119.611 1.50 +EMH C14 C12 H12 119.540 1.50 +EMH C10 C11 C13 119.025 1.50 +EMH C10 C11 C23 121.144 3.00 +EMH C13 C11 C23 119.832 2.50 +EMH C24 C23 C11 113.795 3.00 +EMH C24 C23 H23 108.757 1.50 +EMH C24 C23 H23A 108.757 1.50 +EMH C11 C23 H23 108.878 1.50 +EMH C11 C23 H23A 108.878 1.50 +EMH H23 C23 H23A 107.653 1.50 +EMH C10 N25 C29 121.966 3.00 +EMH C10 N25 C30 121.966 3.00 +EMH C29 N25 C30 116.068 2.38 +EMH N25 C29 C27 110.495 1.50 +EMH N25 C29 H29 109.518 1.50 +EMH N25 C29 H29A 109.518 1.50 +EMH C27 C29 H29 109.563 1.50 +EMH C27 C29 H29A 109.563 1.50 +EMH H29 C29 H29A 108.210 1.50 +EMH C26 C27 C29 111.198 2.51 +EMH C26 C27 H27 109.416 1.50 +EMH C26 C27 H27A 109.416 1.50 +EMH C29 C27 H27 109.517 1.50 +EMH C29 C27 H27A 109.517 1.50 +EMH H27 C27 H27A 108.066 1.50 +EMH C28 C30 N25 110.495 1.50 +EMH C28 C30 H30 109.563 1.50 +EMH C28 C30 H30A 109.563 1.50 +EMH N25 C30 H30 109.518 1.50 +EMH N25 C30 H30A 109.518 1.50 +EMH H30 C30 H30A 108.210 1.50 +EMH C26 N31 C32 113.913 3.00 +EMH C26 N31 C33 113.913 3.00 +EMH C32 N31 C33 109.129 1.50 +EMH N31 C32 C34 109.451 1.50 +EMH N31 C32 H32 109.770 1.50 +EMH N31 C32 H32A 109.770 1.50 +EMH C34 C32 H32 109.723 1.50 +EMH C34 C32 H32A 109.723 1.50 +EMH H32 C32 H32A 108.180 1.91 +EMH C32 C34 O36 111.442 1.50 +EMH C32 C34 H34 109.423 1.50 +EMH C32 C34 H34A 109.423 1.50 +EMH O36 C34 H34 109.192 1.50 +EMH O36 C34 H34A 109.192 1.50 +EMH H34 C34 H34A 108.237 1.54 +EMH C34 O36 C35 109.840 1.50 +EMH O36 C35 C33 111.442 1.50 +EMH O36 C35 H35 109.192 1.50 +EMH O36 C35 H35A 109.192 1.50 +EMH C33 C35 H35 109.423 1.50 +EMH C33 C35 H35A 109.423 1.50 +EMH H35 C35 H35A 108.237 1.54 +EMH N31 C33 C35 109.451 1.50 +EMH N31 C33 H33 109.770 1.50 +EMH N31 C33 H33A 109.770 1.50 +EMH C35 C33 H33 109.723 1.50 +EMH C35 C33 H33A 109.723 1.50 +EMH H33 C33 H33A 108.180 1.91 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -333,45 +410,45 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -EMH const_55 C7 C2 C4 C6 180.000 10.0 2 -EMH const_25 C2 C4 C6 C5 0.000 10.0 2 -EMH sp3_sp3_76 C11 C23 C24 H24 180.000 10.0 3 -EMH sp3_sp3_1 C27 C26 C28 C30 60.000 10.0 3 -EMH sp3_sp3_85 C28 C26 C27 C29 180.000 10.0 3 -EMH sp3_sp3_97 C28 C26 N31 C32 180.000 10.0 3 -EMH sp3_sp3_10 C26 C28 C30 N25 -60.000 10.0 3 -EMH const_37 C2 C1 C3 C5 0.000 10.0 2 -EMH const_41 C3 C1 C2 C4 0.000 10.0 2 -EMH const_51 C3 C1 N9 C8 180.000 10.0 2 -EMH other_tor_1 N19 C18 C5 C6 90.000 10.0 1 -EMH const_34 C1 C3 C5 C18 180.000 10.0 2 -EMH const_31 C18 C5 C6 C4 180.000 10.0 2 -EMH const_sp2_sp2_5 C10 C12 C14 C15 0.000 5.0 2 -EMH sp2_sp3_26 C10 C11 C23 C24 -90.000 10.0 6 -EMH sp2_sp3_22 C10 N25 C29 C27 180.000 10.0 6 -EMH sp2_sp3_16 C10 N25 C30 C28 180.000 10.0 6 -EMH sp3_sp3_19 C26 C27 C29 N25 60.000 10.0 3 -EMH sp3_sp3_29 C34 C32 N31 C26 180.000 10.0 3 -EMH sp3_sp3_101 C35 C33 N31 C26 -60.000 10.0 3 -EMH sp3_sp3_34 N31 C32 C34 O36 -60.000 10.0 3 -EMH sp3_sp3_43 C32 C34 O36 C35 60.000 10.0 3 -EMH sp3_sp3_46 C33 C35 O36 C34 -60.000 10.0 3 -EMH sp3_sp3_49 N31 C33 C35 O36 60.000 10.0 3 -EMH const_59 C4 C2 C7 C8 180.000 10.0 2 -EMH sp2_sp2_7 O20 C16 C7 C8 180.000 5.0 2 -EMH const_22 C2 C7 C8 C17 180.000 10.0 2 -EMH const_45 C7 C8 N9 C1 0.000 10.0 2 -EMH sp2_sp3_3 C7 C8 C17 C21 -120.000 10.0 6 -EMH const_sp2_sp2_1 C11 C10 C12 C14 0.000 5.0 2 -EMH const_62 C12 C10 C11 C23 180.000 10.0 2 -EMH sp2_sp2_9 C12 C10 N25 C29 180.000 5.0 2 -EMH const_19 C23 C11 C13 C15 180.000 10.0 2 -EMH const_13 C11 C13 C15 C14 0.000 10.0 2 -EMH const_10 C17 C14 C15 C13 180.000 10.0 2 -EMH sp2_sp2_4 C13 C15 C16 O20 0.000 5.0 2 -EMH sp3_sp3_73 C21 C17 C22 H22 -60.000 10.0 3 -EMH sp2_sp3_8 C15 C14 C17 C21 120.000 10.0 6 -EMH sp3_sp3_64 C22 C17 C21 H21 -60.000 10.0 3 +EMH const_0 C7 C2 C4 C6 180.000 0.0 1 +EMH const_1 C2 C4 C6 C5 0.000 0.0 1 +EMH sp3_sp3_1 C11 C23 C24 H24 180.000 10.0 3 +EMH sp3_sp3_2 C27 C26 C28 C30 60.000 10.0 3 +EMH sp3_sp3_3 C28 C26 C27 C29 180.000 10.0 3 +EMH sp3_sp3_4 C28 C26 N31 C32 180.000 10.0 3 +EMH sp3_sp3_5 C26 C28 C30 N25 -60.000 10.0 3 +EMH const_2 C2 C1 C3 C5 0.000 0.0 1 +EMH const_3 C3 C1 C2 C4 0.000 0.0 1 +EMH const_4 C3 C1 N9 C8 180.000 0.0 1 +EMH const_5 C1 C3 C5 C18 180.000 0.0 1 +EMH const_6 C18 C5 C6 C4 180.000 0.0 1 +EMH const_7 C10 C12 C14 C15 0.000 0.0 1 +EMH sp2_sp3_1 C10 C11 C23 C24 -90.000 20.0 6 +EMH sp2_sp3_2 C10 N25 C29 C27 180.000 20.0 6 +EMH sp2_sp3_3 C10 N25 C30 C28 180.000 20.0 6 +EMH sp3_sp3_6 C26 C27 C29 N25 60.000 10.0 3 +EMH sp3_sp3_7 C34 C32 N31 C26 180.000 10.0 3 +EMH sp3_sp3_8 C35 C33 N31 C26 -60.000 10.0 3 +EMH sp3_sp3_9 N31 C32 C34 O36 -60.000 10.0 3 +EMH sp3_sp3_10 C32 C34 O36 C35 60.000 10.0 3 +EMH sp3_sp3_11 C33 C35 O36 C34 -60.000 10.0 3 +EMH sp3_sp3_12 N31 C33 C35 O36 60.000 10.0 3 +EMH const_8 C4 C2 C7 C8 180.000 0.0 1 +EMH sp2_sp2_1 O20 C16 C7 C8 180.000 5.0 1 +EMH const_9 C2 C7 C8 C17 180.000 0.0 1 +EMH const_10 C7 C8 N9 C1 0.000 0.0 1 +EMH sp2_sp3_4 C7 C8 C17 C21 -120.000 20.0 6 +EMH const_11 C11 C10 C12 C14 0.000 0.0 1 +EMH const_12 C12 C10 C11 C23 180.000 0.0 1 +EMH sp2_sp2_2 C12 C10 N25 C29 180.000 5.0 2 +EMH const_13 C23 C11 C13 C15 180.000 0.0 1 +EMH const_14 C11 C13 C15 C14 0.000 0.0 1 +EMH const_15 C17 C14 C15 C13 180.000 0.0 1 +EMH sp2_sp2_3 C13 C15 C16 O20 0.000 5.0 1 +EMH sp3_sp3_13 C21 C17 C22 H22 -60.000 10.0 3 +EMH sp2_sp3_5 C15 C14 C17 C21 120.000 20.0 6 +EMH sp3_sp3_14 C22 C17 C21 H21 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -380,65 +457,119 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -EMH chir_1 C17 C8 C14 C21 both -EMH chir_2 C26 N31 C28 C27 both -EMH chir_3 N31 C26 C32 C33 both +EMH chir_1 C17 C8 C14 C21 both +EMH chir_2 C26 N31 C28 C27 both +EMH chir_3 N31 C26 C32 C33 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -EMH plan-1 C1 0.020 -EMH plan-1 C16 0.020 -EMH plan-1 C17 0.020 -EMH plan-1 C18 0.020 -EMH plan-1 C2 0.020 -EMH plan-1 C3 0.020 -EMH plan-1 C4 0.020 -EMH plan-1 C5 0.020 -EMH plan-1 C6 0.020 -EMH plan-1 C7 0.020 -EMH plan-1 C8 0.020 -EMH plan-1 H3 0.020 -EMH plan-1 H4 0.020 -EMH plan-1 H6 0.020 -EMH plan-1 H9 0.020 -EMH plan-1 N9 0.020 -EMH plan-2 C10 0.020 -EMH plan-2 C11 0.020 -EMH plan-2 C12 0.020 -EMH plan-2 C13 0.020 -EMH plan-2 C14 0.020 -EMH plan-2 C15 0.020 -EMH plan-2 C16 0.020 -EMH plan-2 C17 0.020 -EMH plan-2 C23 0.020 -EMH plan-2 H12 0.020 -EMH plan-2 H13 0.020 -EMH plan-2 N25 0.020 -EMH plan-3 C15 0.020 -EMH plan-3 C16 0.020 -EMH plan-3 C7 0.020 -EMH plan-3 O20 0.020 +EMH plan-1 C1 0.020 +EMH plan-1 C18 0.020 +EMH plan-1 C2 0.020 +EMH plan-1 C3 0.020 +EMH plan-1 C4 0.020 +EMH plan-1 C5 0.020 +EMH plan-1 C6 0.020 +EMH plan-1 C7 0.020 +EMH plan-1 H3 0.020 +EMH plan-1 H4 0.020 +EMH plan-1 H6 0.020 +EMH plan-1 N9 0.020 +EMH plan-2 C1 0.020 +EMH plan-2 C16 0.020 +EMH plan-2 C17 0.020 +EMH plan-2 C2 0.020 +EMH plan-2 C3 0.020 +EMH plan-2 C4 0.020 +EMH plan-2 C7 0.020 +EMH plan-2 C8 0.020 +EMH plan-2 H9 0.020 +EMH plan-2 N9 0.020 +EMH plan-3 C10 0.020 +EMH plan-3 C11 0.020 +EMH plan-3 C12 0.020 +EMH plan-3 C13 0.020 +EMH plan-3 C14 0.020 +EMH plan-3 C15 0.020 +EMH plan-3 C16 0.020 +EMH plan-3 C17 0.020 +EMH plan-3 C23 0.020 +EMH plan-3 H12 0.020 +EMH plan-3 H13 0.020 +EMH plan-3 N25 0.020 +EMH plan-4 C15 0.020 +EMH plan-4 C16 0.020 +EMH plan-4 C7 0.020 +EMH plan-4 O20 0.020 +EMH plan-5 C10 0.020 +EMH plan-5 C29 0.020 +EMH plan-5 C30 0.020 +EMH plan-5 N25 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +EMH ring-1 C4 YES +EMH ring-1 C5 YES +EMH ring-1 C6 YES +EMH ring-1 C3 YES +EMH ring-1 C1 YES +EMH ring-1 C2 YES +EMH ring-2 C26 NO +EMH ring-2 C28 NO +EMH ring-2 N25 NO +EMH ring-2 C29 NO +EMH ring-2 C27 NO +EMH ring-2 C30 NO +EMH ring-3 C7 YES +EMH ring-3 C8 YES +EMH ring-3 C1 YES +EMH ring-3 C2 YES +EMH ring-3 N9 YES +EMH ring-4 C7 NO +EMH ring-4 C8 NO +EMH ring-4 C15 NO +EMH ring-4 C17 NO +EMH ring-4 C14 NO +EMH ring-4 C16 NO +EMH ring-5 C10 YES +EMH ring-5 C13 YES +EMH ring-5 C15 YES +EMH ring-5 C14 YES +EMH ring-5 C12 YES +EMH ring-5 C11 YES +EMH ring-6 N31 NO +EMH ring-6 C32 NO +EMH ring-6 C34 NO +EMH ring-6 O36 NO +EMH ring-6 C35 NO +EMH ring-6 C33 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -EMH SMILES ACDLabs 12.01 N#Cc1cc2c(cc1)c4c(n2)C(c3cc(c(cc3C4=O)CC)N6CCC(N5CCOCC5)CC6)(C)C -EMH SMILES_CANONICAL CACTVS 3.370 CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N5CCC(CC5)N6CCOCC6 -EMH SMILES CACTVS 3.370 CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N5CCC(CC5)N6CCOCC6 -EMH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 CCc1cc2c(cc1N3CCC(CC3)N4CCOCC4)C(c5c(c6ccc(cc6[nH]5)C#N)C2=O)(C)C -EMH SMILES "OpenEye OEToolkits" 1.7.0 CCc1cc2c(cc1N3CCC(CC3)N4CCOCC4)C(c5c(c6ccc(cc6[nH]5)C#N)C2=O)(C)C -EMH InChI InChI 1.03 InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3 -EMH InChIKey InChI 1.03 KDGFLJKFZUIJMX-UHFFFAOYSA-N +EMH SMILES ACDLabs 12.01 "N#Cc1cc2c(cc1)c4c(n2)C(c3cc(c(cc3C4=O)CC)N6CCC(N5CCOCC5)CC6)(C)C" +EMH SMILES_CANONICAL CACTVS 3.370 "CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N5CCC(CC5)N6CCOCC6" +EMH SMILES CACTVS 3.370 "CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N5CCC(CC5)N6CCOCC6" +EMH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCc1cc2c(cc1N3CCC(CC3)N4CCOCC4)C(c5c(c6ccc(cc6[nH]5)C#N)C2=O)(C)C" +EMH SMILES "OpenEye OEToolkits" 1.7.0 "CCc1cc2c(cc1N3CCC(CC3)N4CCOCC4)C(c5c(c6ccc(cc6[nH]5)C#N)C2=O)(C)C" +EMH InChI InChI 1.03 "InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3" +EMH InChIKey InChI 1.03 KDGFLJKFZUIJMX-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -EMH acedrg 243 "dictionary generator" -EMH acedrg_database 11 "data source" -EMH rdkit 2017.03.2 "Chemoinformatics tool" -EMH refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +EMH acedrg 326 "dictionary generator" +EMH acedrg_database 12 "data source" +EMH rdkit 2023.03.3 "Chemoinformatics tool" +EMH servalcat 0.4.120 'optimization tool' diff --git a/e/EMV.cif b/e/EMV.cif index 33893f657..19256b586 100644 --- a/e/EMV.cif +++ b/e/EMV.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,155 +7,224 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -EMV EMV "(2E)-N-({3-[([3,3'-bithiophen]-5-yl)methoxy]phenyl}methyl)-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine" NON-POLYMER 62 31 . -# +EMV EMV "(2E)-N-({3-[([3,3'-bithiophen]-5-yl)methoxy]phenyl}methyl)-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine" NON-POLYMER 62 31 . + data_comp_EMV -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -EMV C10 C CR15 0 -23.193 78.996 53.646 -EMV C15 C CR15 0 -23.583 81.961 54.415 -EMV C17 C CR15 0 -25.336 83.405 53.491 -EMV C21 C CH2 0 -19.677 71.741 56.112 -EMV C22 C C1 0 -18.395 71.017 56.469 -EMV C24 C CSP 0 -17.105 69.280 57.538 -EMV C26 C CT 0 -14.836 67.940 57.946 -EMV C28 C CH3 0 -14.544 67.865 59.452 -EMV C01 C CR6 0 -19.079 73.915 54.024 -EMV C02 C CR16 0 -17.922 74.516 54.518 -EMV C03 C CR16 0 -17.880 75.886 54.720 -EMV C04 C CR16 0 -18.983 76.673 54.434 -EMV C05 C CR6 0 -20.145 76.084 53.944 -EMV C06 C CR16 0 -20.190 74.707 53.735 -EMV O07 O O2 0 -21.156 76.992 53.697 -EMV C08 C CH2 0 -22.484 76.529 53.422 -EMV C09 C CR5 0 -23.404 77.696 53.352 -EMV C11 C CR5 0 -24.392 79.804 53.426 -EMV C12 C CR15 0 -25.431 79.033 52.973 -EMV S13 S S2 0 -24.966 77.441 52.831 -EMV C14 C CR5 0 -24.479 81.252 53.656 -EMV S16 S S2 0 -23.989 83.575 54.456 -EMV C18 C CR15 0 -25.516 82.131 53.113 -EMV C19 C CH2 0 -19.146 72.422 53.797 -EMV N20 N NT 0 -20.087 71.719 54.692 -EMV C23 C C1 0 -18.348 69.902 57.212 -EMV C25 C CSP 0 -16.098 68.669 57.730 -EMV C27 C CH3 0 -13.704 68.665 57.205 -EMV C29 C CH3 0 -14.989 66.526 57.383 -EMV C30 C CH2 0 -20.420 70.363 54.203 -EMV C31 C CH3 0 -21.649 69.757 54.842 -EMV H1 H H 0 -22.375 79.345 53.957 -EMV H2 H H 0 -22.828 81.633 54.872 -EMV H3 H H 0 -25.872 84.146 53.268 -EMV H4 H H 0 -19.581 72.664 56.390 -EMV H5 H H 0 -20.392 71.356 56.642 -EMV H6 H H 0 -17.584 71.381 56.144 -EMV H7 H H 0 -15.085 68.519 59.928 -EMV H8 H H 0 -13.603 68.047 59.621 -EMV H9 H H 0 -14.758 66.975 59.784 -EMV H10 H H 0 -17.166 73.988 54.717 -EMV H11 H H 0 -17.096 76.286 55.054 -EMV H12 H H 0 -18.948 77.604 54.573 -EMV H13 H H 0 -20.975 74.303 53.400 -EMV H14 H H 0 -22.780 75.919 54.125 -EMV H15 H H 0 -22.499 76.048 52.571 -EMV H16 H H 0 -26.305 79.311 52.757 -EMV H17 H H 0 -26.222 81.833 52.565 -EMV H18 H H 0 -18.250 72.041 53.911 -EMV H19 H H 0 -19.415 72.268 52.866 -EMV H21 H H 0 -19.168 69.517 57.527 -EMV H22 H H 0 -14.068 69.157 56.447 -EMV H23 H H 0 -13.055 68.015 56.880 -EMV H24 H H 0 -13.258 69.290 57.803 -EMV H25 H H 0 -14.181 66.015 57.564 -EMV H26 H H 0 -15.135 66.571 56.423 -EMV H27 H H 0 -15.749 66.088 57.805 -EMV H28 H H 0 -19.656 69.771 54.360 -EMV H29 H H 0 -20.566 70.401 53.234 -EMV H30 H H 0 -22.202 69.348 54.156 -EMV H31 H H 0 -22.157 70.450 55.294 -EMV H32 H H 0 -21.380 69.081 55.485 +EMV C10 C1 C CR15 0 -23.690 78.653 53.948 +EMV C15 C2 C CR15 0 -24.513 81.049 55.667 +EMV C17 C3 C CR15 0 -25.766 83.044 54.889 +EMV C21 C4 C CH2 0 -19.270 72.163 56.422 +EMV C22 C5 C C1 0 -17.997 71.368 56.564 +EMV C24 C6 C CSP 0 -16.605 69.584 57.460 +EMV C26 C7 C CT 0 -14.354 68.140 57.468 +EMV C28 C8 C CH3 0 -13.571 68.464 58.767 +EMV C01 C9 C CR6 0 -19.441 73.422 53.530 +EMV C02 C10 C CR16 0 -18.155 73.891 53.299 +EMV C03 C11 C CR16 0 -17.952 75.209 52.947 +EMV C04 C12 C CR16 0 -19.019 76.077 52.824 +EMV C05 C13 C CR6 0 -20.310 75.624 53.054 +EMV C06 C14 C CR16 0 -20.514 74.295 53.407 +EMV O07 O1 O O 0 -21.306 76.569 52.905 +EMV C08 C15 C CH2 0 -22.732 76.403 53.069 +EMV C09 C16 C CR5 0 -23.454 77.708 52.977 +EMV C11 C17 C CR5 0 -24.433 79.793 53.484 +EMV C12 C18 C CR15 0 -24.739 79.667 52.150 +EMV S13 S1 S S2 0 -24.139 78.213 51.512 +EMV C14 C19 C CR5 0 -24.806 80.934 54.330 +EMV S16 S2 S S2 0 -25.096 82.497 56.333 +EMV C18 C20 C CR15 0 -25.527 82.070 53.863 +EMV C19 C21 C CH2 0 -19.710 71.981 53.920 +EMV N20 N1 N N30 0 -20.200 71.803 55.310 +EMV C23 C22 C C1 0 -17.809 70.346 57.412 +EMV C25 C23 C CSP 0 -15.597 68.940 57.474 +EMV C27 C24 C CH3 0 -13.528 68.537 56.224 +EMV C29 C25 C CH3 0 -14.742 66.644 57.427 +EMV C30 C26 C CH2 0 -20.982 70.511 55.511 +EMV C31 C27 C CH3 0 -22.453 70.741 55.679 +EMV H1 H1 H H 0 -23.393 78.560 54.827 +EMV H2 H2 H H 0 -24.043 80.401 56.160 +EMV H3 H3 H H 0 -26.222 83.857 54.776 +EMV H4 H4 H H 0 -19.761 72.092 57.260 +EMV H5 H5 H H 0 -19.021 73.097 56.317 +EMV H6 H6 H H 0 -17.267 71.605 56.012 +EMV H7 H7 H H 0 -12.748 67.943 58.799 +EMV H8 H8 H H 0 -14.119 68.247 59.543 +EMV H9 H9 H H 0 -13.352 69.413 58.790 +EMV H10 H10 H H 0 -17.419 73.305 53.380 +EMV H11 H11 H H 0 -17.078 75.522 52.790 +EMV H12 H12 H H 0 -18.872 76.979 52.583 +EMV H13 H13 H H 0 -21.389 73.976 53.566 +EMV H14 H14 H H 0 -23.066 75.803 52.383 +EMV H15 H15 H H 0 -22.911 76.000 53.933 +EMV H16 H16 H H 0 -25.220 80.300 51.650 +EMV H17 H17 H H 0 -25.816 82.174 52.978 +EMV H18 H18 H H 0 -18.881 71.450 53.799 +EMV H19 H19 H H 0 -20.386 71.618 53.288 +EMV H21 H21 H H 0 -18.525 70.118 58.021 +EMV H22 H22 H H 0 -13.311 69.486 56.262 +EMV H23 H23 H H 0 -14.047 68.365 55.417 +EMV H24 H24 H H 0 -12.703 68.019 56.192 +EMV H25 H25 H H 0 -13.939 66.092 57.426 +EMV H26 H26 H H 0 -15.258 66.461 56.622 +EMV H27 H27 H H 0 -15.283 66.423 58.206 +EMV H28 H28 H H 0 -20.646 70.048 56.309 +EMV H29 H29 H H 0 -20.840 69.912 54.745 +EMV H30 H30 H H 0 -22.908 69.883 55.781 +EMV H31 H31 H H 0 -22.803 71.202 54.893 +EMV H32 H32 H H 0 -22.609 71.287 56.472 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +EMV C10 C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(H){1|H<1>,2|C<3>} +EMV C15 C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){2|C<3>,2|H<1>} +EMV C17 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>} +EMV C21 C(CCH)(NCC)(H)2 +EMV C22 C(CHHN)(CCH)(H) +EMV C24 C(CCH)(CC) +EMV C26 C(CH3)3(CC) +EMV C28 C(CC3)(H)3 +EMV C01 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,1|H<1>,1|O<2>} +EMV C02 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +EMV C03 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|O<2>} +EMV C04 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +EMV C05 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|C<4>,1|H<1>} +EMV C06 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +EMV O07 O(C[6a]C[6a]2)(CC[5a]HH) +EMV C08 C(C[5a]C[5a]S[5a])(OC[6a])(H)2 +EMV C09 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHO){1|C<3>,1|H<1>} +EMV C11 C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]S[5a]H){1|C<3>,1|C<4>,1|S<2>,2|H<1>} +EMV C12 C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>} +EMV S13 S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>} +EMV C14 C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]S[5a]H){1|C<3>,1|S<2>,3|H<1>} +EMV S16 S[5a](C[5a]C[5a]H)2{1|C<3>,1|H<1>} +EMV C18 C[5a](C[5a]C[5a]2)(C[5a]S[5a]H)(H){1|H<1>,2|C<3>} +EMV C19 C(C[6a]C[6a]2)(NCC)(H)2 +EMV N20 N(CC[6a]HH)(CCHH)2 +EMV C23 C(CCH)(CC)(H) +EMV C25 C(CC3)(CC) +EMV C27 C(CC3)(H)3 +EMV C29 C(CC3)(H)3 +EMV C30 C(CH3)(NCC)(H)2 +EMV C31 C(CHHN)(H)3 +EMV H1 H(C[5a]C[5a]2) +EMV H2 H(C[5a]C[5a]S[5a]) +EMV H3 H(C[5a]C[5a]S[5a]) +EMV H4 H(CCHN) +EMV H5 H(CCHN) +EMV H6 H(CCC) +EMV H7 H(CCHH) +EMV H8 H(CCHH) +EMV H9 H(CCHH) +EMV H10 H(C[6a]C[6a]2) +EMV H11 H(C[6a]C[6a]2) +EMV H12 H(C[6a]C[6a]2) +EMV H13 H(C[6a]C[6a]2) +EMV H14 H(CC[5a]HO) +EMV H15 H(CC[5a]HO) +EMV H16 H(C[5a]C[5a]S[5a]) +EMV H17 H(C[5a]C[5a]2) +EMV H18 H(CC[6a]HN) +EMV H19 H(CC[6a]HN) +EMV H21 H(CCC) +EMV H22 H(CCHH) +EMV H23 H(CCHH) +EMV H24 H(CCHH) +EMV H25 H(CCHH) +EMV H26 H(CCHH) +EMV H27 H(CCHH) +EMV H28 H(CCHN) +EMV H29 H(CCHN) +EMV H30 H(CCHH) +EMV H31 H(CCHH) +EMV H32 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -EMV C01 C19 SINGLE n 1.510 0.0100 1.510 0.0100 -EMV C19 N20 SINGLE n 1.470 0.0102 1.470 0.0102 -EMV C01 C02 DOUBLE y 1.391 0.0100 1.391 0.0100 -EMV C01 C06 SINGLE y 1.390 0.0100 1.390 0.0100 -EMV C02 C03 SINGLE y 1.382 0.0119 1.382 0.0119 -EMV C05 C06 DOUBLE y 1.386 0.0100 1.386 0.0100 -EMV C03 C04 DOUBLE y 1.382 0.0111 1.382 0.0111 -EMV C04 C05 SINGLE y 1.386 0.0109 1.386 0.0109 -EMV C05 O07 SINGLE n 1.377 0.0100 1.377 0.0100 -EMV C09 S13 SINGLE y 1.695 0.0200 1.695 0.0200 -EMV C12 S13 SINGLE y 1.695 0.0200 1.695 0.0200 -EMV C08 C09 SINGLE n 1.486 0.0100 1.486 0.0100 -EMV O07 C08 SINGLE n 1.429 0.0148 1.429 0.0148 -EMV C10 C09 DOUBLE y 1.344 0.0100 1.344 0.0100 -EMV C11 C12 DOUBLE y 1.362 0.0161 1.362 0.0161 -EMV C14 C18 SINGLE y 1.424 0.0200 1.424 0.0200 -EMV C17 C18 DOUBLE y 1.336 0.0106 1.336 0.0106 -EMV C10 C11 SINGLE y 1.424 0.0200 1.424 0.0200 -EMV C11 C14 SINGLE n 1.468 0.0100 1.468 0.0100 -EMV N20 C30 SINGLE n 1.470 0.0127 1.470 0.0127 -EMV C30 C31 SINGLE n 1.508 0.0173 1.508 0.0173 -EMV C15 C14 DOUBLE y 1.362 0.0161 1.362 0.0161 -EMV C17 S16 SINGLE y 1.695 0.0200 1.695 0.0200 -EMV C21 N20 SINGLE n 1.467 0.0129 1.467 0.0129 -EMV C15 S16 SINGLE y 1.695 0.0200 1.695 0.0200 -EMV C21 C22 SINGLE n 1.512 0.0126 1.512 0.0126 -EMV C22 C23 DOUBLE n 1.338 0.0200 1.338 0.0200 -EMV C24 C23 SINGLE n 1.426 0.0200 1.426 0.0200 -EMV C26 C29 SINGLE n 1.528 0.0120 1.528 0.0120 -EMV C24 C25 TRIPLE n 1.194 0.0100 1.194 0.0100 -EMV C26 C25 SINGLE n 1.470 0.0144 1.470 0.0144 -EMV C26 C27 SINGLE n 1.528 0.0120 1.528 0.0120 -EMV C26 C28 SINGLE n 1.528 0.0120 1.528 0.0120 -EMV C10 H1 SINGLE n 1.082 0.0130 0.942 0.0169 -EMV C15 H2 SINGLE n 1.082 0.0130 0.942 0.0200 -EMV C17 H3 SINGLE n 1.082 0.0130 0.942 0.0200 -EMV C21 H4 SINGLE n 1.089 0.0100 0.971 0.0200 -EMV C21 H5 SINGLE n 1.089 0.0100 0.971 0.0200 -EMV C22 H6 SINGLE n 1.082 0.0130 0.946 0.0200 -EMV C28 H7 SINGLE n 1.089 0.0100 0.973 0.0146 -EMV C28 H8 SINGLE n 1.089 0.0100 0.973 0.0146 -EMV C28 H9 SINGLE n 1.089 0.0100 0.973 0.0146 -EMV C02 H10 SINGLE n 1.082 0.0130 0.944 0.0174 -EMV C03 H11 SINGLE n 1.082 0.0130 0.941 0.0152 -EMV C04 H12 SINGLE n 1.082 0.0130 0.942 0.0163 -EMV C06 H13 SINGLE n 1.082 0.0130 0.945 0.0164 -EMV C08 H14 SINGLE n 1.089 0.0100 0.977 0.0104 -EMV C08 H15 SINGLE n 1.089 0.0100 0.977 0.0104 -EMV C12 H16 SINGLE n 1.082 0.0130 0.942 0.0200 -EMV C18 H17 SINGLE n 1.082 0.0130 0.942 0.0169 -EMV C19 H18 SINGLE n 1.089 0.0100 0.981 0.0172 -EMV C19 H19 SINGLE n 1.089 0.0100 0.981 0.0172 -EMV C23 H21 SINGLE n 1.082 0.0130 0.959 0.0106 -EMV C27 H22 SINGLE n 1.089 0.0100 0.973 0.0146 -EMV C27 H23 SINGLE n 1.089 0.0100 0.973 0.0146 -EMV C27 H24 SINGLE n 1.089 0.0100 0.973 0.0146 -EMV C29 H25 SINGLE n 1.089 0.0100 0.973 0.0146 -EMV C29 H26 SINGLE n 1.089 0.0100 0.973 0.0146 -EMV C29 H27 SINGLE n 1.089 0.0100 0.973 0.0146 -EMV C30 H28 SINGLE n 1.089 0.0100 0.980 0.0143 -EMV C30 H29 SINGLE n 1.089 0.0100 0.980 0.0143 -EMV C31 H30 SINGLE n 1.089 0.0100 0.971 0.0145 -EMV C31 H31 SINGLE n 1.089 0.0100 0.971 0.0145 -EMV C31 H32 SINGLE n 1.089 0.0100 0.971 0.0145 +EMV C01 C19 SINGLE n 1.513 0.0116 1.513 0.0116 +EMV C19 N20 SINGLE n 1.468 0.0107 1.468 0.0107 +EMV C01 C02 DOUBLE y 1.388 0.0100 1.388 0.0100 +EMV C01 C06 SINGLE y 1.390 0.0100 1.390 0.0100 +EMV C02 C03 SINGLE y 1.381 0.0119 1.381 0.0119 +EMV C05 C06 DOUBLE y 1.384 0.0108 1.384 0.0108 +EMV C03 C04 DOUBLE y 1.381 0.0113 1.381 0.0113 +EMV C04 C05 SINGLE y 1.385 0.0121 1.385 0.0121 +EMV C05 O07 SINGLE n 1.375 0.0100 1.375 0.0100 +EMV C09 S13 SINGLE y 1.708 0.0191 1.708 0.0191 +EMV C12 S13 SINGLE y 1.705 0.0169 1.705 0.0169 +EMV C08 C09 SINGLE n 1.495 0.0111 1.495 0.0111 +EMV O07 C08 SINGLE n 1.431 0.0200 1.431 0.0200 +EMV C10 C09 DOUBLE y 1.372 0.0200 1.372 0.0200 +EMV C11 C12 DOUBLE y 1.370 0.0100 1.370 0.0100 +EMV C14 C18 SINGLE y 1.421 0.0100 1.421 0.0100 +EMV C17 C18 DOUBLE y 1.434 0.0200 1.434 0.0200 +EMV C10 C11 SINGLE y 1.431 0.0100 1.431 0.0100 +EMV C11 C14 SINGLE n 1.462 0.0100 1.462 0.0100 +EMV N20 C30 SINGLE n 1.474 0.0191 1.474 0.0191 +EMV C30 C31 SINGLE n 1.496 0.0200 1.496 0.0200 +EMV C15 C14 DOUBLE y 1.370 0.0100 1.370 0.0100 +EMV C17 S16 SINGLE y 1.693 0.0200 1.693 0.0200 +EMV C21 N20 SINGLE n 1.467 0.0143 1.467 0.0143 +EMV C15 S16 SINGLE y 1.699 0.0118 1.699 0.0118 +EMV C21 C22 SINGLE n 1.492 0.0182 1.492 0.0182 +EMV C22 C23 DOUBLE n 1.334 0.0200 1.334 0.0200 +EMV C24 C23 SINGLE n 1.426 0.0100 1.426 0.0100 +EMV C26 C29 SINGLE n 1.525 0.0200 1.525 0.0200 +EMV C24 C25 TRIPLE n 1.196 0.0100 1.196 0.0100 +EMV C26 C25 SINGLE n 1.480 0.0100 1.480 0.0100 +EMV C26 C27 SINGLE n 1.525 0.0200 1.525 0.0200 +EMV C26 C28 SINGLE n 1.525 0.0200 1.525 0.0200 +EMV C10 H1 SINGLE n 1.085 0.0150 0.933 0.0100 +EMV C15 H2 SINGLE n 1.085 0.0150 0.940 0.0113 +EMV C17 H3 SINGLE n 1.085 0.0150 0.939 0.0195 +EMV C21 H4 SINGLE n 1.092 0.0100 0.972 0.0179 +EMV C21 H5 SINGLE n 1.092 0.0100 0.972 0.0179 +EMV C22 H6 SINGLE n 1.085 0.0150 0.945 0.0200 +EMV C28 H7 SINGLE n 1.092 0.0100 0.973 0.0153 +EMV C28 H8 SINGLE n 1.092 0.0100 0.973 0.0153 +EMV C28 H9 SINGLE n 1.092 0.0100 0.973 0.0153 +EMV C02 H10 SINGLE n 1.085 0.0150 0.944 0.0143 +EMV C03 H11 SINGLE n 1.085 0.0150 0.941 0.0129 +EMV C04 H12 SINGLE n 1.085 0.0150 0.945 0.0200 +EMV C06 H13 SINGLE n 1.085 0.0150 0.945 0.0144 +EMV C08 H14 SINGLE n 1.092 0.0100 0.970 0.0100 +EMV C08 H15 SINGLE n 1.092 0.0100 0.970 0.0100 +EMV C12 H16 SINGLE n 1.085 0.0150 0.940 0.0113 +EMV C18 H17 SINGLE n 1.085 0.0150 0.936 0.0100 +EMV C19 H18 SINGLE n 1.092 0.0100 0.991 0.0200 +EMV C19 H19 SINGLE n 1.092 0.0100 0.991 0.0200 +EMV C23 H21 SINGLE n 1.085 0.0150 0.966 0.0200 +EMV C27 H22 SINGLE n 1.092 0.0100 0.973 0.0153 +EMV C27 H23 SINGLE n 1.092 0.0100 0.973 0.0153 +EMV C27 H24 SINGLE n 1.092 0.0100 0.973 0.0153 +EMV C29 H25 SINGLE n 1.092 0.0100 0.973 0.0153 +EMV C29 H26 SINGLE n 1.092 0.0100 0.973 0.0153 +EMV C29 H27 SINGLE n 1.092 0.0100 0.973 0.0153 +EMV C30 H28 SINGLE n 1.092 0.0100 0.981 0.0171 +EMV C30 H29 SINGLE n 1.092 0.0100 0.981 0.0171 +EMV C31 H30 SINGLE n 1.092 0.0100 0.976 0.0140 +EMV C31 H31 SINGLE n 1.092 0.0100 0.976 0.0140 +EMV C31 H32 SINGLE n 1.092 0.0100 0.976 0.0140 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -164,116 +232,117 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -EMV C09 C10 C11 107.378 1.50 -EMV C09 C10 H1 126.523 1.50 -EMV C11 C10 H1 126.099 1.50 -EMV C14 C15 S16 108.461 3.00 -EMV C14 C15 H2 128.965 3.00 -EMV S16 C15 H2 122.574 3.00 -EMV C18 C17 S16 108.461 3.00 -EMV C18 C17 H3 128.397 2.40 -EMV S16 C17 H3 123.142 3.00 -EMV N20 C21 C22 115.447 2.16 -EMV N20 C21 H4 108.700 1.50 -EMV N20 C21 H5 108.700 1.50 -EMV C22 C21 H4 108.455 1.50 -EMV C22 C21 H5 108.455 1.50 -EMV H4 C21 H5 108.160 1.50 -EMV C21 C22 C23 123.766 3.00 -EMV C21 C22 H6 117.564 1.50 -EMV C23 C22 H6 118.670 1.50 -EMV C23 C24 C25 173.864 2.06 -EMV C29 C26 C25 109.216 1.50 -EMV C29 C26 C27 109.560 1.50 -EMV C29 C26 C28 109.560 1.50 -EMV C25 C26 C27 109.216 1.50 -EMV C25 C26 C28 109.216 1.50 -EMV C27 C26 C28 109.560 1.50 -EMV C26 C28 H7 109.544 1.50 -EMV C26 C28 H8 109.544 1.50 -EMV C26 C28 H9 109.544 1.50 -EMV H7 C28 H8 109.377 1.50 -EMV H7 C28 H9 109.377 1.50 -EMV H8 C28 H9 109.377 1.50 -EMV C19 C01 C02 121.077 1.50 -EMV C19 C01 C06 119.548 1.58 -EMV C02 C01 C06 119.375 1.50 -EMV C01 C02 C03 120.410 1.50 -EMV C01 C02 H10 119.759 1.50 -EMV C03 C02 H10 119.832 1.50 -EMV C02 C03 C04 120.471 1.50 -EMV C02 C03 H11 119.907 1.50 -EMV C04 C03 H11 119.629 1.50 -EMV C03 C04 C05 119.321 1.50 -EMV C03 C04 H12 120.374 1.50 -EMV C05 C04 H12 120.305 1.50 -EMV C06 C05 C04 120.132 1.50 -EMV C06 C05 O07 120.474 3.00 -EMV C04 C05 O07 119.394 3.00 -EMV C01 C06 C05 120.285 1.50 -EMV C01 C06 H13 119.874 1.50 -EMV C05 C06 H13 119.841 1.50 -EMV C05 O07 C08 116.597 1.60 -EMV C09 C08 O07 109.321 2.67 -EMV C09 C08 H14 109.564 1.50 -EMV C09 C08 H15 109.564 1.50 -EMV O07 C08 H14 109.851 1.50 -EMV O07 C08 H15 109.851 1.50 -EMV H14 C08 H15 108.172 1.50 -EMV S13 C09 C08 120.168 3.00 -EMV S13 C09 C10 108.533 3.00 -EMV C08 C09 C10 131.299 2.09 -EMV C12 C11 C10 107.022 1.50 -EMV C12 C11 C14 126.008 1.50 -EMV C10 C11 C14 126.970 1.50 -EMV S13 C12 C11 108.533 3.00 -EMV S13 C12 H16 122.538 3.00 -EMV C11 C12 H16 128.929 3.00 -EMV C09 S13 C12 108.533 3.00 -EMV C18 C14 C11 127.007 1.50 -EMV C18 C14 C15 106.949 1.50 -EMV C11 C14 C15 126.044 1.50 -EMV C17 S16 C15 108.461 3.00 -EMV C14 C18 C17 107.668 1.50 -EMV C14 C18 H17 125.835 1.50 -EMV C17 C18 H17 126.497 1.50 -EMV C01 C19 N20 113.106 1.51 -EMV C01 C19 H18 108.961 1.50 -EMV C01 C19 H19 108.961 1.50 -EMV N20 C19 H18 108.847 1.50 -EMV N20 C19 H19 108.847 1.50 -EMV H18 C19 H19 107.928 1.50 -EMV C19 N20 C30 111.357 1.81 -EMV C19 N20 C21 111.627 1.76 -EMV C30 N20 C21 111.484 2.03 -EMV C22 C23 C24 121.036 2.85 -EMV C22 C23 H21 119.105 1.50 -EMV C24 C23 H21 119.858 1.79 -EMV C24 C25 C26 180.000 3.00 -EMV C26 C27 H22 109.544 1.50 -EMV C26 C27 H23 109.544 1.50 -EMV C26 C27 H24 109.544 1.50 -EMV H22 C27 H23 109.377 1.50 -EMV H22 C27 H24 109.377 1.50 -EMV H23 C27 H24 109.377 1.50 -EMV C26 C29 H25 109.544 1.50 -EMV C26 C29 H26 109.544 1.50 -EMV C26 C29 H27 109.544 1.50 -EMV H25 C29 H26 109.377 1.50 -EMV H25 C29 H27 109.377 1.50 -EMV H26 C29 H27 109.377 1.50 -EMV N20 C30 C31 113.605 1.50 -EMV N20 C30 H28 108.848 1.50 -EMV N20 C30 H29 108.848 1.50 -EMV C31 C30 H28 109.135 1.50 -EMV C31 C30 H29 109.135 1.50 -EMV H28 C30 H29 107.838 1.50 -EMV C30 C31 H30 109.529 1.50 -EMV C30 C31 H31 109.529 1.50 -EMV C30 C31 H32 109.529 1.50 -EMV H30 C31 H31 109.415 1.50 -EMV H30 C31 H32 109.415 1.50 -EMV H31 C31 H32 109.415 1.50 +EMV C09 C10 C11 112.648 1.50 +EMV C09 C10 H1 123.534 1.50 +EMV C11 C10 H1 123.818 1.91 +EMV C14 C15 S16 111.764 1.50 +EMV C14 C15 H2 124.045 1.50 +EMV S16 C15 H2 124.191 1.50 +EMV C18 C17 S16 108.904 3.00 +EMV C18 C17 H3 125.722 1.50 +EMV S16 C17 H3 125.373 2.00 +EMV N20 C21 C22 113.567 3.00 +EMV N20 C21 H4 108.711 1.96 +EMV N20 C21 H5 108.711 1.96 +EMV C22 C21 H4 108.375 1.50 +EMV C22 C21 H5 108.375 1.50 +EMV H4 C21 H5 108.011 1.50 +EMV C21 C22 C23 123.206 3.00 +EMV C21 C22 H6 118.161 1.50 +EMV C23 C22 H6 118.633 3.00 +EMV C23 C24 C25 180.000 3.00 +EMV C29 C26 C25 109.173 1.50 +EMV C29 C26 C27 109.573 2.50 +EMV C29 C26 C28 109.573 2.50 +EMV C25 C26 C27 109.173 1.50 +EMV C25 C26 C28 109.173 1.50 +EMV C27 C26 C28 109.573 2.50 +EMV C26 C28 H7 109.535 1.50 +EMV C26 C28 H8 109.535 1.50 +EMV C26 C28 H9 109.535 1.50 +EMV H7 C28 H8 109.371 1.86 +EMV H7 C28 H9 109.371 1.86 +EMV H8 C28 H9 109.371 1.86 +EMV C19 C01 C02 121.145 1.50 +EMV C19 C01 C06 119.530 2.86 +EMV C02 C01 C06 119.326 1.50 +EMV C01 C02 C03 120.430 1.50 +EMV C01 C02 H10 119.747 1.50 +EMV C03 C02 H10 119.822 1.50 +EMV C02 C03 C04 120.546 1.50 +EMV C02 C03 H11 119.867 1.50 +EMV C04 C03 H11 119.587 1.50 +EMV C03 C04 C05 119.375 1.50 +EMV C03 C04 H12 120.373 1.50 +EMV C05 C04 H12 120.252 1.50 +EMV C06 C05 C04 119.985 1.50 +EMV C06 C05 O07 118.695 3.00 +EMV C04 C05 O07 121.320 3.00 +EMV C01 C06 C05 120.339 1.50 +EMV C01 C06 H13 119.934 1.50 +EMV C05 C06 H13 119.727 1.50 +EMV C05 O07 C08 117.181 3.00 +EMV C09 C08 O07 110.922 3.00 +EMV C09 C08 H14 109.298 1.50 +EMV C09 C08 H15 109.298 1.50 +EMV O07 C08 H14 109.409 1.50 +EMV O07 C08 H15 109.409 1.50 +EMV H14 C08 H15 108.109 1.50 +EMV S13 C09 C08 120.413 3.00 +EMV S13 C09 C10 109.753 1.50 +EMV C08 C09 C10 129.834 1.50 +EMV C12 C11 C10 110.321 1.50 +EMV C12 C11 C14 125.170 1.50 +EMV C10 C11 C14 124.509 3.00 +EMV S13 C12 C11 111.176 1.50 +EMV S13 C12 H16 124.370 2.49 +EMV C11 C12 H16 124.454 1.50 +EMV C09 S13 C12 96.102 1.50 +EMV C18 C14 C11 124.215 3.00 +EMV C18 C14 C15 110.909 1.50 +EMV C11 C14 C15 124.876 1.50 +EMV C17 S16 C15 96.381 3.00 +EMV C14 C18 C17 112.042 1.50 +EMV C14 C18 H17 123.991 1.91 +EMV C17 C18 H17 123.967 1.50 +EMV C01 C19 N20 113.238 2.75 +EMV C01 C19 H18 108.995 1.50 +EMV C01 C19 H19 108.995 1.50 +EMV N20 C19 H18 108.917 1.50 +EMV N20 C19 H19 108.917 1.50 +EMV H18 C19 H19 107.886 1.50 +EMV C19 N20 C30 110.320 1.88 +EMV C19 N20 C21 111.858 3.00 +EMV C30 N20 C21 111.457 3.00 +EMV C22 C23 C24 123.604 1.70 +EMV C22 C23 H21 117.402 3.00 +EMV C24 C23 H21 118.994 2.06 +EMV C24 C25 C26 180.000 3.00 +EMV C26 C27 H22 109.535 1.50 +EMV C26 C27 H23 109.535 1.50 +EMV C26 C27 H24 109.535 1.50 +EMV H22 C27 H23 109.371 1.86 +EMV H22 C27 H24 109.371 1.86 +EMV H23 C27 H24 109.371 1.86 +EMV C26 C29 H25 109.535 1.50 +EMV C26 C29 H26 109.535 1.50 +EMV C26 C29 H27 109.535 1.50 +EMV H25 C29 H26 109.371 1.86 +EMV H25 C29 H27 109.371 1.86 +EMV H26 C29 H27 109.371 1.86 +EMV N20 C30 C31 113.877 3.00 +EMV N20 C30 H28 108.751 1.50 +EMV N20 C30 H29 108.751 1.50 +EMV C31 C30 H28 109.092 1.50 +EMV C31 C30 H29 109.092 1.50 +EMV H28 C30 H29 107.827 1.50 +EMV C30 C31 H30 109.526 1.50 +EMV C30 C31 H31 109.526 1.50 +EMV C30 C31 H32 109.526 1.50 +EMV H30 C31 H31 109.405 1.50 +EMV H30 C31 H32 109.405 1.50 +EMV H31 C31 H32 109.405 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -284,38 +353,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -EMV const_23 C08 C09 C10 C11 180.000 10.0 2 -EMV const_51 C09 C10 C11 C12 0.000 10.0 2 -EMV const_sp2_sp2_9 C02 C03 C04 C05 0.000 5.0 2 -EMV const_14 C03 C04 C05 O07 180.000 10.0 2 -EMV const_19 O07 C05 C06 C01 180.000 10.0 2 -EMV sp2_sp2_1 C06 C05 O07 C08 180.000 5.0 2 -EMV sp3_sp3_7 C09 C08 O07 C05 180.000 10.0 3 -EMV sp2_sp3_8 S13 C09 C08 O07 -90.000 10.0 6 -EMV const_26 C08 C09 S13 C12 180.000 10.0 2 -EMV const_29 C10 C11 C12 S13 0.000 10.0 2 -EMV sp2_sp2_3 C12 C11 C14 C18 180.000 5.0 2 -EMV const_27 C11 C12 S13 C09 0.000 10.0 2 -EMV const_33 C18 C14 C15 S16 0.000 10.0 2 -EMV const_55 C14 C15 S16 C17 0.000 10.0 2 -EMV const_39 C11 C14 C18 C17 180.000 10.0 2 -EMV sp3_sp3_1 C01 C19 N20 C30 180.000 10.0 3 -EMV sp3_sp3_10 C31 C30 N20 C19 180.000 10.0 3 -EMV sp3_sp3_16 N20 C30 C31 H30 180.000 10.0 3 -EMV const_45 C18 C17 S16 C15 0.000 10.0 2 -EMV const_41 S16 C17 C18 C14 0.000 10.0 2 -EMV sp3_sp3_25 C22 C21 N20 C19 180.000 10.0 3 -EMV sp2_sp3_14 C23 C22 C21 N20 120.000 10.0 6 -EMV sp2_sp2_7 C21 C22 C23 C24 180.000 5.0 2 -EMV other_tor_1 C25 C24 C23 C22 90.000 10.0 1 -EMV other_tor_3 C23 C24 C25 C26 180.000 10.0 1 -EMV sp3_sp3_40 C29 C26 C27 H22 180.000 10.0 3 -EMV sp3_sp3_31 C25 C26 C29 H25 180.000 10.0 3 -EMV sp3_sp3_52 C29 C26 C28 H7 60.000 10.0 3 -EMV const_49 C19 C01 C06 C05 180.000 10.0 2 -EMV sp2_sp3_2 C02 C01 C19 N20 -90.000 10.0 6 -EMV const_sp2_sp2_3 C19 C01 C02 C03 180.000 5.0 2 -EMV const_sp2_sp2_5 C01 C02 C03 C04 0.000 5.0 2 +EMV const_0 C08 C09 C10 C11 180.000 0.0 1 +EMV const_1 C09 C10 C11 C12 0.000 0.0 1 +EMV const_2 C02 C03 C04 C05 0.000 0.0 1 +EMV const_3 C03 C04 C05 O07 180.000 0.0 1 +EMV const_4 O07 C05 C06 C01 180.000 0.0 1 +EMV sp2_sp2_1 C06 C05 O07 C08 180.000 5.0 2 +EMV sp2_sp3_1 C09 C08 O07 C05 180.000 20.0 3 +EMV sp2_sp3_2 S13 C09 C08 O07 -90.000 20.0 6 +EMV const_5 C08 C09 S13 C12 180.000 0.0 1 +EMV const_6 C10 C11 C12 S13 0.000 0.0 1 +EMV sp2_sp2_2 C12 C11 C14 C18 180.000 5.0 2 +EMV const_7 C11 C12 S13 C09 0.000 0.0 1 +EMV const_8 C18 C14 C15 S16 0.000 0.0 1 +EMV const_9 C14 C15 S16 C17 0.000 0.0 1 +EMV const_10 C11 C14 C18 C17 180.000 0.0 1 +EMV sp3_sp3_1 C01 C19 N20 C30 180.000 10.0 3 +EMV sp3_sp3_2 C31 C30 N20 C19 -60.000 10.0 3 +EMV sp3_sp3_3 N20 C30 C31 H30 180.000 10.0 3 +EMV const_11 C18 C17 S16 C15 0.000 0.0 1 +EMV const_12 S16 C17 C18 C14 0.000 0.0 1 +EMV sp3_sp3_4 C22 C21 N20 C19 180.000 10.0 3 +EMV sp2_sp3_3 C23 C22 C21 N20 120.000 20.0 6 +EMV sp2_sp2_3 C21 C22 C23 C24 180.000 5.0 2 +EMV sp3_sp3_5 C29 C26 C27 H22 180.000 10.0 3 +EMV sp3_sp3_6 C25 C26 C29 H25 180.000 10.0 3 +EMV sp3_sp3_7 C29 C26 C28 H7 60.000 10.0 3 +EMV const_13 C19 C01 C06 C05 180.000 0.0 1 +EMV sp2_sp3_4 C02 C01 C19 N20 -90.000 20.0 6 +EMV const_14 C19 C01 C02 C03 180.000 0.0 1 +EMV const_15 C01 C02 C03 C04 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -324,70 +392,95 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -EMV chir_1 C26 C25 C29 C27 both -EMV chir_2 N20 C19 C21 C30 positive +EMV chir_1 C26 C25 C29 C27 both +EMV chir_2 N20 C19 C21 C30 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -EMV plan-1 C08 0.020 -EMV plan-1 C09 0.020 -EMV plan-1 C10 0.020 -EMV plan-1 C11 0.020 -EMV plan-1 C12 0.020 -EMV plan-1 C14 0.020 -EMV plan-1 H1 0.020 -EMV plan-1 H16 0.020 -EMV plan-1 S13 0.020 -EMV plan-2 C01 0.020 -EMV plan-2 C02 0.020 -EMV plan-2 C03 0.020 -EMV plan-2 C04 0.020 -EMV plan-2 C05 0.020 -EMV plan-2 C06 0.020 -EMV plan-2 C19 0.020 -EMV plan-2 H10 0.020 -EMV plan-2 H11 0.020 -EMV plan-2 H12 0.020 -EMV plan-2 H13 0.020 -EMV plan-2 O07 0.020 -EMV plan-3 C11 0.020 -EMV plan-3 C14 0.020 -EMV plan-3 C15 0.020 -EMV plan-3 C17 0.020 -EMV plan-3 C18 0.020 -EMV plan-3 H17 0.020 -EMV plan-3 H2 0.020 -EMV plan-3 H3 0.020 -EMV plan-3 S16 0.020 -EMV plan-4 C21 0.020 -EMV plan-4 C22 0.020 -EMV plan-4 C23 0.020 -EMV plan-4 H6 0.020 -EMV plan-5 C22 0.020 -EMV plan-5 C23 0.020 -EMV plan-5 C24 0.020 -EMV plan-5 H21 0.020 +EMV plan-1 C08 0.020 +EMV plan-1 C09 0.020 +EMV plan-1 C10 0.020 +EMV plan-1 C11 0.020 +EMV plan-1 C12 0.020 +EMV plan-1 C14 0.020 +EMV plan-1 H1 0.020 +EMV plan-1 H16 0.020 +EMV plan-1 S13 0.020 +EMV plan-2 C01 0.020 +EMV plan-2 C02 0.020 +EMV plan-2 C03 0.020 +EMV plan-2 C04 0.020 +EMV plan-2 C05 0.020 +EMV plan-2 C06 0.020 +EMV plan-2 C19 0.020 +EMV plan-2 H10 0.020 +EMV plan-2 H11 0.020 +EMV plan-2 H12 0.020 +EMV plan-2 H13 0.020 +EMV plan-2 O07 0.020 +EMV plan-3 C11 0.020 +EMV plan-3 C14 0.020 +EMV plan-3 C15 0.020 +EMV plan-3 C17 0.020 +EMV plan-3 C18 0.020 +EMV plan-3 H17 0.020 +EMV plan-3 H2 0.020 +EMV plan-3 H3 0.020 +EMV plan-3 S16 0.020 +EMV plan-4 C21 0.020 +EMV plan-4 C22 0.020 +EMV plan-4 C23 0.020 +EMV plan-4 H6 0.020 +EMV plan-5 C22 0.020 +EMV plan-5 C23 0.020 +EMV plan-5 C24 0.020 +EMV plan-5 H21 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +EMV ring-1 C10 YES +EMV ring-1 C09 YES +EMV ring-1 C11 YES +EMV ring-1 C12 YES +EMV ring-1 S13 YES +EMV ring-2 C01 YES +EMV ring-2 C02 YES +EMV ring-2 C03 YES +EMV ring-2 C04 YES +EMV ring-2 C05 YES +EMV ring-2 C06 YES +EMV ring-3 C15 YES +EMV ring-3 C17 YES +EMV ring-3 C14 YES +EMV ring-3 S16 YES +EMV ring-3 C18 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -EMV SMILES ACDLabs 12.01 c2c(c1cscc1)csc2COc3cccc(c3)CN(C\C=C\C#CC(C)(C)C)CC -EMV InChI InChI 1.03 InChI=1S/C27H31NOS2/c1-5-28(14-8-6-7-13-27(2,3)4)18-22-10-9-11-25(16-22)29-19-26-17-24(21-31-26)23-12-15-30-20-23/h6,8-12,15-17,20-21H,5,14,18-19H2,1-4H3/b8-6+ -EMV InChIKey InChI 1.03 KIRGLCXNEVICOG-SOFGYWHQSA-N -EMV SMILES_CANONICAL CACTVS 3.385 CCN(C\C=C\C#CC(C)(C)C)Cc1cccc(OCc2scc(c2)c3cscc3)c1 -EMV SMILES CACTVS 3.385 CCN(CC=CC#CC(C)(C)C)Cc1cccc(OCc2scc(c2)c3cscc3)c1 -EMV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(c1)OCc2cc(cs2)c3ccsc3 -EMV SMILES "OpenEye OEToolkits" 2.0.6 CCN(CC=CC#CC(C)(C)C)Cc1cccc(c1)OCc2cc(cs2)c3ccsc3 +EMV SMILES ACDLabs 12.01 "c2c(c1cscc1)csc2COc3cccc(c3)CN(C\C=C\C#CC(C)(C)C)CC" +EMV InChI InChI 1.03 "InChI=1S/C27H31NOS2/c1-5-28(14-8-6-7-13-27(2,3)4)18-22-10-9-11-25(16-22)29-19-26-17-24(21-31-26)23-12-15-30-20-23/h6,8-12,15-17,20-21H,5,14,18-19H2,1-4H3/b8-6+" +EMV InChIKey InChI 1.03 KIRGLCXNEVICOG-SOFGYWHQSA-N +EMV SMILES_CANONICAL CACTVS 3.385 "CCN(C\C=C\C#CC(C)(C)C)Cc1cccc(OCc2scc(c2)c3cscc3)c1" +EMV SMILES CACTVS 3.385 "CCN(CC=CC#CC(C)(C)C)Cc1cccc(OCc2scc(c2)c3cscc3)c1" +EMV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(c1)OCc2cc(cs2)c3ccsc3" +EMV SMILES "OpenEye OEToolkits" 2.0.6 "CCN(CC=CC#CC(C)(C)C)Cc1cccc(c1)OCc2cc(cs2)c3ccsc3" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -EMV acedrg 243 "dictionary generator" -EMV acedrg_database 11 "data source" -EMV rdkit 2017.03.2 "Chemoinformatics tool" -EMV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +EMV acedrg 326 "dictionary generator" +EMV acedrg_database 12 "data source" +EMV rdkit 2023.03.3 "Chemoinformatics tool" +EMV servalcat 0.4.120 'optimization tool' diff --git a/e/EOW.cif b/e/EOW.cif index 70184c924..5e2663378 100644 --- a/e/EOW.cif +++ b/e/EOW.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,89 +7,126 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -EOW EOW "(6-but-3-ynyl-4-methyl-5-oxidanyl-pyridin-3-yl)methyl dihydrogen phosphate" NON-POLYMER 30 18 . -# +EOW EOW "(6-but-3-ynyl-4-methyl-5-oxidanyl-pyridin-3-yl)methyl dihydrogen phosphate" NON-POLYMER 30 18 . + data_comp_EOW -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -EOW O3P O OP -1 7.997 -4.198 32.812 -EOW P P P 0 8.596 -3.452 31.635 -EOW O1P O OP -1 9.942 -2.829 31.955 -EOW O2P O O 0 8.616 -4.276 30.362 -EOW O4P O O2 0 7.598 -2.217 31.343 -EOW C5A C CH2 0 7.902 -1.213 30.325 -EOW C5 C CR6 0 6.877 -0.117 30.332 -EOW C6 C CR16 0 5.977 0.011 29.280 -EOW N1 N NRD6 0 5.031 0.965 29.215 -EOW C4 C CR6 0 6.785 0.810 31.387 -EOW C4A C CH3 0 7.729 0.730 32.563 -EOW C3 C CR6 0 5.798 1.805 31.320 -EOW O3 O OH1 0 5.643 2.748 32.311 -EOW C2 C CR6 0 4.932 1.859 30.215 -EOW C2A C CH2 0 3.845 2.891 30.062 -EOW C1 C CH2 0 2.663 2.601 30.954 -EOW C7 C CSP 0 1.665 3.672 30.870 -EOW C8 C CSP 0 0.826 4.501 30.812 -EOW H3 H H 0 7.920 -1.651 29.446 -EOW H4 H H 0 8.795 -0.840 30.497 -EOW H5 H H 0 6.029 -0.602 28.569 -EOW H6 H H 0 7.568 1.460 33.181 -EOW H7 H H 0 8.647 0.781 32.249 -EOW H8 H H 0 7.600 -0.112 33.028 -EOW H9 H H 0 5.409 2.506 33.104 -EOW H10 H H 0 3.547 2.915 29.128 -EOW H11 H H 0 4.207 3.775 30.281 -EOW H12 H H 0 2.969 2.512 31.887 -EOW H13 H H 0 2.249 1.747 30.684 -EOW H14 H H 0 0.150 5.164 30.706 +EOW O3P O1 O OP -1 11.519 1.048 30.278 +EOW P P1 P P 0 10.601 2.140 29.752 +EOW O1P O2 O OP -1 10.764 3.453 30.503 +EOW O2P O3 O O 0 10.695 2.305 28.242 +EOW O4P O4 O O2 0 9.095 1.624 30.060 +EOW C5A C1 C CH2 0 7.903 2.393 29.704 +EOW C5 C2 C CR6 0 6.637 1.708 30.161 +EOW C6 C3 C CR16 0 5.828 1.105 29.210 +EOW N1 N1 N N20 0 4.683 0.462 29.481 +EOW C4 C4 C CR6 0 6.229 1.636 31.510 +EOW C4A C5 C CH3 0 7.062 2.268 32.605 +EOW C3 C6 C CR6 0 4.991 0.941 31.805 +EOW O3 O5 O OH1 0 4.417 0.759 33.052 +EOW C2 C7 C CR6 0 4.260 0.377 30.749 +EOW C2A C8 C CH2 0 2.963 -0.372 30.921 +EOW C1 C9 C CH2 0 3.198 -1.838 31.269 +EOW C7 C10 C CSP 0 1.977 -2.489 31.752 +EOW C8 C11 C CSP 0 0.997 -3.012 32.143 +EOW H3 H3 H H 0 7.907 2.488 28.721 +EOW H4 H4 H H 0 7.965 3.298 30.092 +EOW H5 H5 H H 0 6.094 1.147 28.303 +EOW H6 H6 H H 0 6.603 2.215 33.456 +EOW H7 H7 H H 0 7.221 3.206 32.404 +EOW H8 H8 H H 0 7.915 1.807 32.679 +EOW H9 H9 H H 0 4.842 1.079 33.712 +EOW H10 H10 H H 0 2.445 -0.325 30.089 +EOW H11 H11 H H 0 2.430 0.045 31.630 +EOW H12 H12 H H 0 3.892 -1.897 31.962 +EOW H13 H13 H H 0 3.522 -2.308 30.471 +EOW H14 H14 H H 0 0.204 -3.436 32.459 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +EOW O3P O(PO3) +EOW P P(OC)(O)3 +EOW O1P O(PO3) +EOW O2P O(PO3) +EOW O4P O(CC[6a]HH)(PO3) +EOW C5A C(C[6a]C[6a]2)(OP)(H)2 +EOW C5 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(CHHO){1|C<3>,1|O<2>} +EOW C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,2|C<4>} +EOW N1 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>} +EOW C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CH3){1|C<4>,1|H<1>,1|N<2>} +EOW C4A C(C[6a]C[6a]2)(H)3 +EOW C3 C[6a](C[6a]C[6a]C)(C[6a]N[6a]C)(OH){1|C<3>,1|C<4>} +EOW O3 O(C[6a]C[6a]2)(H) +EOW C2 C[6a](C[6a]C[6a]O)(N[6a]C[6a])(CCHH){1|C<3>,1|C<4>,1|H<1>} +EOW C2A C(C[6a]C[6a]N[6a])(CCHH)(H)2 +EOW C1 C(CC[6a]HH)(CC)(H)2 +EOW C7 C(CCHH)(CH) +EOW C8 C(CC)(H) +EOW H3 H(CC[6a]HO) +EOW H4 H(CC[6a]HO) +EOW H5 H(C[6a]C[6a]N[6a]) +EOW H6 H(CC[6a]HH) +EOW H7 H(CC[6a]HH) +EOW H8 H(CC[6a]HH) +EOW H9 H(OC[6a]) +EOW H10 H(CC[6a]CH) +EOW H11 H(CC[6a]CH) +EOW H12 H(CCCH) +EOW H13 H(CCCH) +EOW H14 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -EOW P O2P DOUBLE n 1.517 0.0192 1.517 0.0192 -EOW C6 N1 SINGLE y 1.342 0.0100 1.342 0.0100 -EOW C5 C6 DOUBLE y 1.383 0.0136 1.383 0.0136 -EOW N1 C2 DOUBLE y 1.339 0.0111 1.339 0.0111 -EOW O3P P SINGLE n 1.517 0.0192 1.517 0.0192 -EOW P O4P SINGLE n 1.614 0.0178 1.614 0.0178 -EOW P O1P SINGLE n 1.517 0.0192 1.517 0.0192 -EOW O4P C5A SINGLE n 1.462 0.0104 1.462 0.0104 -EOW C5A C5 SINGLE n 1.498 0.0100 1.498 0.0100 -EOW C5 C4 SINGLE y 1.401 0.0100 1.401 0.0100 -EOW C2 C2A SINGLE n 1.505 0.0100 1.505 0.0100 -EOW C3 C2 SINGLE y 1.400 0.0100 1.400 0.0100 -EOW C2A C1 SINGLE n 1.509 0.0178 1.509 0.0178 -EOW C1 C7 SINGLE n 1.467 0.0186 1.467 0.0186 -EOW C4 C3 DOUBLE y 1.396 0.0100 1.396 0.0100 -EOW C4 C4A SINGLE n 1.506 0.0100 1.506 0.0100 -EOW C3 O3 SINGLE n 1.374 0.0155 1.374 0.0155 -EOW C7 C8 TRIPLE n 1.180 0.0167 1.180 0.0167 -EOW C5A H3 SINGLE n 1.089 0.0100 0.982 0.0107 -EOW C5A H4 SINGLE n 1.089 0.0100 0.982 0.0107 -EOW C6 H5 SINGLE n 1.082 0.0130 0.940 0.0200 -EOW C4A H6 SINGLE n 1.089 0.0100 0.971 0.0135 -EOW C4A H7 SINGLE n 1.089 0.0100 0.971 0.0135 -EOW C4A H8 SINGLE n 1.089 0.0100 0.971 0.0135 -EOW O3 H9 SINGLE n 0.966 0.0059 0.861 0.0200 -EOW C2A H10 SINGLE n 1.089 0.0100 0.980 0.0157 -EOW C2A H11 SINGLE n 1.089 0.0100 0.980 0.0157 -EOW C1 H12 SINGLE n 1.089 0.0100 0.986 0.0178 -EOW C1 H13 SINGLE n 1.089 0.0100 0.986 0.0178 -EOW C8 H14 SINGLE n 1.048 0.0100 0.950 0.0200 +EOW P O2P DOUBLE n 1.521 0.0200 1.521 0.0200 +EOW C6 N1 SINGLE y 1.341 0.0100 1.341 0.0100 +EOW C5 C6 DOUBLE y 1.384 0.0145 1.384 0.0145 +EOW N1 C2 DOUBLE y 1.340 0.0135 1.340 0.0135 +EOW O3P P SINGLE n 1.521 0.0200 1.521 0.0200 +EOW P O4P SINGLE n 1.620 0.0143 1.620 0.0143 +EOW P O1P SINGLE n 1.521 0.0200 1.521 0.0200 +EOW O4P C5A SINGLE n 1.462 0.0100 1.462 0.0100 +EOW C5A C5 SINGLE n 1.504 0.0100 1.504 0.0100 +EOW C5 C4 SINGLE y 1.402 0.0109 1.402 0.0109 +EOW C2 C2A SINGLE n 1.505 0.0100 1.505 0.0100 +EOW C3 C2 SINGLE y 1.400 0.0100 1.400 0.0100 +EOW C2A C1 SINGLE n 1.523 0.0134 1.523 0.0134 +EOW C1 C7 SINGLE n 1.465 0.0100 1.465 0.0100 +EOW C4 C3 DOUBLE y 1.418 0.0197 1.418 0.0197 +EOW C4 C4A SINGLE n 1.507 0.0100 1.507 0.0100 +EOW C3 O3 SINGLE n 1.365 0.0199 1.365 0.0199 +EOW C7 C8 TRIPLE n 1.178 0.0132 1.178 0.0132 +EOW C5A H3 SINGLE n 1.092 0.0100 0.986 0.0200 +EOW C5A H4 SINGLE n 1.092 0.0100 0.986 0.0200 +EOW C6 H5 SINGLE n 1.085 0.0150 0.947 0.0200 +EOW C4A H6 SINGLE n 1.092 0.0100 0.972 0.0144 +EOW C4A H7 SINGLE n 1.092 0.0100 0.972 0.0144 +EOW C4A H8 SINGLE n 1.092 0.0100 0.972 0.0144 +EOW O3 H9 SINGLE n 0.966 0.0059 0.858 0.0200 +EOW C2A H10 SINGLE n 1.092 0.0100 0.980 0.0162 +EOW C2A H11 SINGLE n 1.092 0.0100 0.980 0.0162 +EOW C1 H12 SINGLE n 1.092 0.0100 0.982 0.0192 +EOW C1 H13 SINGLE n 1.092 0.0100 0.982 0.0192 +EOW C8 H14 SINGLE n 1.044 0.0220 0.953 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -98,56 +134,57 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -EOW O2P P O3P 112.864 1.69 -EOW O2P P O4P 105.808 2.07 -EOW O2P P O1P 112.864 1.69 -EOW O3P P O4P 105.808 2.07 -EOW O3P P O1P 112.864 1.69 -EOW O4P P O1P 105.808 2.07 -EOW P O4P C5A 121.496 2.55 -EOW O4P C5A C5 110.538 2.24 -EOW O4P C5A H3 108.933 1.90 -EOW O4P C5A H4 108.933 1.90 -EOW C5 C5A H3 109.800 1.50 -EOW C5 C5A H4 109.800 1.50 -EOW H3 C5A H4 108.248 1.50 -EOW C6 C5 C5A 120.799 1.59 -EOW C6 C5 C4 118.146 1.50 -EOW C5A C5 C4 121.055 1.51 -EOW N1 C6 C5 123.582 1.50 -EOW N1 C6 H5 117.944 1.50 -EOW C5 C6 H5 118.474 1.50 -EOW C6 N1 C2 118.171 1.50 -EOW C5 C4 C3 119.298 1.50 -EOW C5 C4 C4A 120.402 1.50 -EOW C3 C4 C4A 120.300 1.50 -EOW C4 C4A H6 109.993 1.51 -EOW C4 C4A H7 109.993 1.51 -EOW C4 C4A H8 109.993 1.51 -EOW H6 C4A H7 109.348 1.50 -EOW H6 C4A H8 109.348 1.50 -EOW H7 C4A H8 109.348 1.50 -EOW C2 C3 C4 120.127 1.50 -EOW C2 C3 O3 119.936 3.00 -EOW C4 C3 O3 119.936 3.00 -EOW C3 O3 H9 120.000 3.00 -EOW N1 C2 C2A 115.833 1.50 -EOW N1 C2 C3 120.677 1.50 -EOW C2A C2 C3 123.489 3.00 -EOW C2 C2A C1 111.525 1.84 -EOW C2 C2A H10 108.900 1.50 -EOW C2 C2A H11 108.900 1.50 -EOW C1 C2A H10 109.066 1.50 -EOW C1 C2A H11 109.066 1.50 -EOW H10 C2A H11 107.399 1.87 -EOW C2A C1 C7 110.326 2.62 -EOW C2A C1 H12 109.270 1.50 -EOW C2A C1 H13 109.270 1.50 -EOW C7 C1 H12 109.115 1.50 -EOW C7 C1 H13 109.115 1.50 -EOW H12 C1 H13 107.947 1.50 -EOW C1 C7 C8 177.449 1.50 -EOW C7 C8 H14 179.884 1.50 +EOW O2P P O3P 112.951 3.00 +EOW O2P P O4P 105.737 3.00 +EOW O2P P O1P 112.951 3.00 +EOW O3P P O4P 105.737 3.00 +EOW O3P P O1P 112.951 3.00 +EOW O4P P O1P 105.737 3.00 +EOW P O4P C5A 121.760 3.00 +EOW O4P C5A C5 110.300 3.00 +EOW O4P C5A H3 108.466 3.00 +EOW O4P C5A H4 108.466 3.00 +EOW C5 C5A H3 109.826 1.50 +EOW C5 C5A H4 109.826 1.50 +EOW H3 C5A H4 108.241 1.50 +EOW C6 C5 C5A 120.956 2.42 +EOW C6 C5 C4 118.194 1.50 +EOW C5A C5 C4 120.849 1.82 +EOW N1 C6 C5 123.603 1.78 +EOW N1 C6 H5 117.791 1.50 +EOW C5 C6 H5 118.606 1.50 +EOW C6 N1 C2 118.063 1.50 +EOW C5 C4 C3 119.172 1.50 +EOW C5 C4 C4A 120.344 1.68 +EOW C3 C4 C4A 120.484 1.50 +EOW C4 C4A H6 109.837 1.67 +EOW C4 C4A H7 109.837 1.67 +EOW C4 C4A H8 109.837 1.67 +EOW H6 C4A H7 109.334 1.91 +EOW H6 C4A H8 109.334 1.91 +EOW H7 C4A H8 109.334 1.91 +EOW C2 C3 C4 120.121 1.50 +EOW C2 C3 O3 119.091 2.17 +EOW C4 C3 O3 120.788 3.00 +EOW C3 O3 H9 108.013 3.00 +EOW N1 C2 C2A 115.901 2.16 +EOW N1 C2 C3 120.847 1.50 +EOW C2A C2 C3 123.252 3.00 +EOW C2 C2A C1 110.959 1.63 +EOW C2 C2A H10 108.956 1.50 +EOW C2 C2A H11 108.956 1.50 +EOW C1 C2A H10 108.536 1.50 +EOW C1 C2A H11 108.536 1.50 +EOW H10 C2A H11 107.491 3.00 +EOW C2A C1 C7 111.704 1.75 +EOW C2A C1 H12 108.962 1.50 +EOW C2A C1 H13 108.962 1.50 +EOW C7 C1 H12 109.201 1.50 +EOW C7 C1 H13 109.201 1.50 +EOW H12 C1 H13 107.784 3.00 +EOW C1 C7 C8 180.000 3.00 +EOW C7 C8 H14 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -158,21 +195,20 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -EOW sp2_sp2_1 C2 C3 O3 H9 180.000 5.0 2 -EOW const_12 C2A C2 C3 O3 0.000 10.0 2 -EOW sp2_sp3_8 N1 C2 C2A C1 -90.000 10.0 6 -EOW sp3_sp3_7 C7 C1 C2A C2 180.000 10.0 3 -EOW sp3_sp3_16 C8 C7 C1 C2A 180.000 10.0 3 -EOW other_tor_1 C1 C7 C8 H14 180.000 10.0 1 -EOW sp3_sp3_3 C5A O4P P O2P 60.000 10.0 3 -EOW sp3_sp3_4 C5 C5A O4P P 180.000 10.0 3 -EOW sp2_sp3_2 C6 C5 C5A O4P -90.000 10.0 6 -EOW const_sp2_sp2_3 C5A C5 C6 N1 180.000 5.0 2 -EOW const_20 C4A C4 C5 C5A 0.000 10.0 2 -EOW const_sp2_sp2_5 C5 C6 N1 C2 0.000 5.0 2 -EOW const_sp2_sp2_8 C2A C2 N1 C6 180.000 5.0 2 -EOW sp2_sp3_13 C5 C4 C4A H6 150.000 10.0 6 -EOW const_16 O3 C3 C4 C4A 0.000 10.0 2 +EOW sp2_sp2_1 C2 C3 O3 H9 180.000 5.0 2 +EOW const_0 C2A C2 C3 O3 0.000 0.0 1 +EOW sp2_sp3_1 N1 C2 C2A C1 -90.000 20.0 6 +EOW sp3_sp3_1 C7 C1 C2A C2 180.000 10.0 3 +EOW sp3_sp3_2 C5A O4P P O2P 60.000 10.0 3 +EOW sp3_sp3_3 C5 C5A O4P P 180.000 10.0 3 +EOW sp2_sp3_2 C6 C5 C5A O4P -90.000 20.0 6 +EOW const_1 C5A C5 C6 N1 180.000 0.0 1 +EOW const_2 C4A C4 C5 C5A 0.000 0.0 1 +EOW const_3 C5 C6 N1 C2 0.000 0.0 1 +EOW const_4 C2A C2 N1 C6 180.000 0.0 1 +EOW sp2_sp3_3 C5 C4 C4A H6 150.000 20.0 6 +EOW const_5 O3 C3 C4 C4A 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -181,41 +217,56 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -EOW chir_1 P O4P O3P O1P both +EOW chir_1 P O4P O3P O1P both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -EOW plan-1 C2 0.020 -EOW plan-1 C2A 0.020 -EOW plan-1 C3 0.020 -EOW plan-1 C4 0.020 -EOW plan-1 C4A 0.020 -EOW plan-1 C5 0.020 -EOW plan-1 C5A 0.020 -EOW plan-1 C6 0.020 -EOW plan-1 H5 0.020 -EOW plan-1 N1 0.020 -EOW plan-1 O3 0.020 +EOW plan-1 C2 0.020 +EOW plan-1 C2A 0.020 +EOW plan-1 C3 0.020 +EOW plan-1 C4 0.020 +EOW plan-1 C4A 0.020 +EOW plan-1 C5 0.020 +EOW plan-1 C5A 0.020 +EOW plan-1 C6 0.020 +EOW plan-1 H5 0.020 +EOW plan-1 N1 0.020 +EOW plan-1 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +EOW ring-1 C5 YES +EOW ring-1 C6 YES +EOW ring-1 N1 YES +EOW ring-1 C4 YES +EOW ring-1 C3 YES +EOW ring-1 C2 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -EOW InChI InChI 1.03 InChI=1S/C11H14NO5P/c1-3-4-5-10-11(13)8(2)9(6-12-10)7-17-18(14,15)16/h1,6,13H,4-5,7H2,2H3,(H2,14,15,16) -EOW InChIKey InChI 1.03 HYSIPFHNUDKCJU-UHFFFAOYSA-N -EOW SMILES_CANONICAL CACTVS 3.385 Cc1c(O)c(CCC#C)ncc1CO[P](O)(O)=O -EOW SMILES CACTVS 3.385 Cc1c(O)c(CCC#C)ncc1CO[P](O)(O)=O -EOW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1c(cnc(c1O)CCC#C)COP(=O)(O)O -EOW SMILES "OpenEye OEToolkits" 2.0.6 Cc1c(cnc(c1O)CCC#C)COP(=O)(O)O +EOW InChI InChI 1.03 "InChI=1S/C11H14NO5P/c1-3-4-5-10-11(13)8(2)9(6-12-10)7-17-18(14,15)16/h1,6,13H,4-5,7H2,2H3,(H2,14,15,16)" +EOW InChIKey InChI 1.03 HYSIPFHNUDKCJU-UHFFFAOYSA-N +EOW SMILES_CANONICAL CACTVS 3.385 "Cc1c(O)c(CCC#C)ncc1CO[P](O)(O)=O" +EOW SMILES CACTVS 3.385 "Cc1c(O)c(CCC#C)ncc1CO[P](O)(O)=O" +EOW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(cnc(c1O)CCC#C)COP(=O)(O)O" +EOW SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(cnc(c1O)CCC#C)COP(=O)(O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -EOW acedrg 243 "dictionary generator" -EOW acedrg_database 11 "data source" -EOW rdkit 2017.03.2 "Chemoinformatics tool" -EOW refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +EOW acedrg 326 "dictionary generator" +EOW acedrg_database 12 "data source" +EOW rdkit 2023.03.3 "Chemoinformatics tool" +EOW servalcat 0.4.120 'optimization tool' diff --git a/e/EP5.cif b/e/EP5.cif index 76dfc48e5..837884e74 100644 --- a/e/EP5.cif +++ b/e/EP5.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,144 +7,207 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -EP5 EP5 2-[5-[2-[4-(4-cyanophenyl)piperazin-1-yl]-2-oxidanylidene-ethoxy]-1~{H}-indol-3-yl]ethylazanium NON-POLYMER 56 30 . -# +EP5 EP5 "2-[5-[2-[4-(4-cyanophenyl)piperazin-1-yl]-2-oxidanylidene-ethoxy]-1~{H}-indol-3-yl]ethylazanium" NON-POLYMER 56 30 . + data_comp_EP5 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -EP5 N2 N NSP 0 92.353 45.979 64.997 -EP5 C10 C CSP 0 93.049 46.860 64.752 -EP5 C7 C CR6 0 93.881 47.997 64.448 -EP5 C8 C CR16 0 93.604 48.786 63.332 -EP5 C9 C CR16 0 94.399 49.877 63.035 -EP5 C6 C CR16 0 94.965 48.309 65.269 -EP5 C5 C CR16 0 95.767 49.398 64.981 -EP5 C4 C CR6 0 95.498 50.204 63.855 -EP5 N1 N NR6 0 96.286 51.292 63.561 -EP5 C C CH2 0 96.987 51.438 62.276 -EP5 C1 C CH2 0 98.423 51.886 62.465 -EP5 C3 C CH2 0 96.449 52.426 64.483 -EP5 C2 C CH2 0 97.906 52.814 64.619 -EP5 N N NR6 0 98.469 53.094 63.294 -EP5 C11 C C 0 98.994 54.271 62.874 -EP5 O O O 0 99.712 54.369 61.876 -EP5 C12 C CH2 0 98.598 55.563 63.580 -EP5 O1 O O2 0 97.190 55.745 63.499 -EP5 C13 C CR6 0 96.563 56.690 64.275 -EP5 C14 C CR16 0 95.223 56.459 64.525 -EP5 C15 C CR56 0 94.508 57.389 65.304 -EP5 C16 C CR56 0 95.172 58.529 65.799 -EP5 C17 C CR16 0 96.521 58.766 65.540 -EP5 C18 C CR16 0 97.203 57.846 64.776 -EP5 C20 C CR5 0 93.145 57.467 65.759 -EP5 C19 C CR15 0 93.053 58.619 66.486 -EP5 N3 N NR5 0 94.262 59.260 66.515 -EP5 C21 C CH2 0 92.059 56.474 65.478 -EP5 C22 C CH2 0 92.065 55.301 66.438 -EP5 N4 N NT3 1 91.004 54.316 66.091 -EP5 H1 H H 0 92.874 48.581 62.774 -EP5 H2 H H 0 94.207 50.406 62.282 -EP5 H3 H H 0 95.157 47.781 66.024 -EP5 H4 H H 0 96.495 49.604 65.539 -EP5 H5 H H 0 96.978 50.581 61.800 -EP5 H6 H H 0 96.515 52.095 61.724 -EP5 H7 H H 0 98.825 52.056 61.590 -EP5 H8 H H 0 98.933 51.172 62.898 -EP5 H9 H H 0 96.094 52.190 65.365 -EP5 H10 H H 0 95.941 53.193 64.146 -EP5 H11 H H 0 98.400 52.077 65.032 -EP5 H12 H H 0 97.983 53.591 65.201 -EP5 H13 H H 0 99.054 56.326 63.155 -EP5 H14 H H 0 98.884 55.534 64.522 -EP5 H15 H H 0 94.796 55.689 64.184 -EP5 H16 H H 0 96.952 59.533 65.878 -EP5 H17 H H 0 98.115 57.992 64.592 -EP5 H18 H H 0 92.270 58.934 66.911 -EP5 H19 H H 0 94.425 60.017 66.927 -EP5 H20 H H 0 92.160 56.134 64.570 -EP5 H21 H H 0 91.193 56.919 65.536 -EP5 H22 H H 0 91.920 55.627 67.348 -EP5 H23 H H 0 92.938 54.861 66.404 -EP5 H24 H H 0 91.013 53.634 66.689 -EP5 H25 H H 0 91.152 53.987 65.259 -EP5 H26 H H 0 90.193 54.722 66.112 +EP5 N2 N1 N NSP 0 95.080 43.843 65.008 +EP5 C10 C1 C CSP 0 95.256 44.938 64.731 +EP5 C7 C2 C CR6 0 95.478 46.317 64.382 +EP5 C8 C3 C CR16 0 95.537 46.705 63.052 +EP5 C9 C4 C CR16 0 95.754 48.025 62.722 +EP5 C6 C5 C CR16 0 95.637 47.277 65.371 +EP5 C5 C6 C CR16 0 95.853 48.595 65.034 +EP5 C4 C7 C CR6 0 95.906 49.039 63.694 +EP5 N1 N2 N NH0 0 96.151 50.468 63.332 +EP5 C C8 C CH2 0 96.484 50.952 61.968 +EP5 C1 C9 C CH2 0 97.756 51.780 61.983 +EP5 C3 C10 C CH2 0 96.033 51.613 64.271 +EP5 C2 C11 C CH2 0 97.307 52.437 64.283 +EP5 N N3 N NH0 0 97.631 52.917 62.921 +EP5 C11 C12 C C 0 97.751 54.198 62.463 +EP5 O O1 O O 0 97.763 54.481 61.261 +EP5 C12 C13 C CH2 0 97.940 55.335 63.465 +EP5 O1 O2 O O 0 96.660 55.766 63.917 +EP5 C13 C14 C CR6 0 96.288 56.793 64.753 +EP5 C14 C15 C CR16 0 94.951 57.120 64.897 +EP5 C15 C16 C CR56 0 94.595 58.169 65.760 +EP5 C16 C17 C CR56 0 95.599 58.851 66.469 +EP5 C17 C18 C CR16 0 96.942 58.518 66.339 +EP5 C18 C19 C CR16 0 97.269 57.492 65.487 +EP5 C20 C20 C CR5 0 93.335 58.771 66.134 +EP5 C19 C21 C CR15 0 93.638 59.760 67.023 +EP5 N3 N4 N NH1 0 94.990 59.813 67.231 +EP5 C21 C22 C CH2 0 91.974 58.380 65.630 +EP5 C22 C23 C CH2 0 91.408 57.133 66.291 +EP5 N4 N5 N NT3 1 90.112 56.722 65.675 +EP5 H1 H1 H H 0 95.430 46.066 62.366 +EP5 H2 H2 H H 0 95.779 48.250 61.812 +EP5 H3 H3 H H 0 95.601 47.030 66.282 +EP5 H4 H4 H H 0 95.956 49.214 65.730 +EP5 H5 H5 H H 0 96.610 50.201 61.357 +EP5 H6 H6 H H 0 95.746 51.496 61.622 +EP5 H7 H7 H H 0 97.936 52.099 61.082 +EP5 H8 H8 H H 0 98.504 51.216 62.252 +EP5 H9 H9 H H 0 95.849 51.300 65.177 +EP5 H10 H10 H H 0 95.284 52.183 64.000 +EP5 H11 H11 H H 0 97.190 53.184 64.889 +EP5 H12 H12 H H 0 98.042 51.892 64.622 +EP5 H13 H13 H H 0 98.403 56.083 63.029 +EP5 H14 H14 H H 0 98.490 55.042 64.224 +EP5 H15 H15 H H 0 94.291 56.657 64.412 +EP5 H16 H16 H H 0 97.607 58.982 66.818 +EP5 H17 H17 H H 0 98.174 57.261 65.392 +EP5 H18 H18 H H 0 93.011 60.329 67.441 +EP5 H19 H19 H H 0 95.397 60.374 67.762 +EP5 H20 H20 H H 0 92.020 58.222 64.669 +EP5 H21 H21 H H 0 91.352 59.115 65.783 +EP5 H22 H22 H H 0 91.255 57.296 67.240 +EP5 H23 H23 H H 0 92.035 56.392 66.201 +EP5 H24 H24 H H 0 89.808 55.978 66.093 +EP5 H25 H25 H H 0 90.215 56.528 64.794 +EP5 H26 H26 H H 0 89.486 57.373 65.766 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +EP5 N2 N(CC[6a]) +EP5 C10 C(C[6a]C[6a]2)(N) +EP5 C7 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +EP5 C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +EP5 C9 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +EP5 C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +EP5 C5 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +EP5 C4 C[6a](C[6a]C[6a]H)2(N[6]C[6]2){1|C<3>,2|C<4>,6|H<1>} +EP5 N1 N[6](C[6a]C[6a]2)(C[6]C[6]HH)2{1|N<3>,2|C<3>,6|H<1>} +EP5 C C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>,3|C<3>} +EP5 C1 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +EP5 C3 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>,3|C<3>} +EP5 C2 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +EP5 N N[6](C[6]C[6]HH)2(CCO){1|N<3>,4|H<1>} +EP5 C11 C(N[6]C[6]2)(CHHO)(O) +EP5 O O(CN[6]C) +EP5 C12 C(CN[6]O)(OC[6a])(H)2 +EP5 O1 O(C[6a]C[6a]2)(CCHH) +EP5 C13 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(OC){1|H<1>,2|C<3>} +EP5 C14 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +EP5 C15 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|O<2>,3|H<1>} +EP5 C16 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>} +EP5 C17 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +EP5 C18 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +EP5 C20 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>} +EP5 C19 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>} +EP5 N3 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>} +EP5 C21 C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2 +EP5 C22 C(CC[5a]HH)(NH3)(H)2 +EP5 N4 N(CCHH)(H)3 +EP5 H1 H(C[6a]C[6a]2) +EP5 H2 H(C[6a]C[6a]2) +EP5 H3 H(C[6a]C[6a]2) +EP5 H4 H(C[6a]C[6a]2) +EP5 H5 H(C[6]C[6]N[6]H) +EP5 H6 H(C[6]C[6]N[6]H) +EP5 H7 H(C[6]C[6]N[6]H) +EP5 H8 H(C[6]C[6]N[6]H) +EP5 H9 H(C[6]C[6]N[6]H) +EP5 H10 H(C[6]C[6]N[6]H) +EP5 H11 H(C[6]C[6]N[6]H) +EP5 H12 H(C[6]C[6]N[6]H) +EP5 H13 H(CCHO) +EP5 H14 H(CCHO) +EP5 H15 H(C[6a]C[5a,6a]C[6a]) +EP5 H16 H(C[6a]C[5a,6a]C[6a]) +EP5 H17 H(C[6a]C[6a]2) +EP5 H18 H(C[5a]C[5a]N[5a]) +EP5 H19 H(N[5a]C[5a,6a]C[5a]) +EP5 H20 H(CC[5a]CH) +EP5 H21 H(CC[5a]CH) +EP5 H22 H(CCHN) +EP5 H23 H(CCHN) +EP5 H24 H(NCHH) +EP5 H25 H(NCHH) +EP5 H26 H(NCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -EP5 C11 O DOUBLE n 1.232 0.0100 1.232 0.0100 -EP5 C C1 SINGLE n 1.513 0.0100 1.513 0.0100 -EP5 N1 C SINGLE n 1.466 0.0100 1.466 0.0100 -EP5 C8 C9 SINGLE y 1.379 0.0100 1.379 0.0100 -EP5 C9 C4 DOUBLE y 1.407 0.0100 1.407 0.0100 -EP5 C7 C8 DOUBLE y 1.392 0.0100 1.392 0.0100 -EP5 C1 N SINGLE n 1.462 0.0100 1.462 0.0100 -EP5 N C11 SINGLE n 1.347 0.0100 1.347 0.0100 -EP5 C11 C12 SINGLE n 1.522 0.0100 1.522 0.0100 -EP5 C4 N1 SINGLE n 1.370 0.0200 1.370 0.0200 -EP5 N1 C3 SINGLE n 1.466 0.0100 1.466 0.0100 -EP5 C5 C4 SINGLE y 1.407 0.0100 1.407 0.0100 -EP5 C2 N SINGLE n 1.462 0.0100 1.462 0.0100 -EP5 C10 C7 SINGLE n 1.441 0.0112 1.441 0.0112 -EP5 C7 C6 SINGLE y 1.392 0.0100 1.392 0.0100 -EP5 N2 C10 TRIPLE n 1.149 0.0200 1.149 0.0200 -EP5 C12 O1 SINGLE n 1.420 0.0100 1.420 0.0100 -EP5 O1 C13 SINGLE n 1.369 0.0102 1.369 0.0102 -EP5 C3 C2 SINGLE n 1.513 0.0100 1.513 0.0100 -EP5 C13 C14 DOUBLE y 1.378 0.0100 1.378 0.0100 -EP5 C13 C18 SINGLE y 1.406 0.0100 1.406 0.0100 -EP5 C14 C15 SINGLE y 1.404 0.0100 1.404 0.0100 -EP5 C6 C5 DOUBLE y 1.379 0.0100 1.379 0.0100 -EP5 C17 C18 DOUBLE y 1.373 0.0100 1.373 0.0100 -EP5 C15 C16 DOUBLE y 1.406 0.0100 1.406 0.0100 -EP5 C15 C20 SINGLE y 1.439 0.0100 1.439 0.0100 -EP5 C16 C17 SINGLE y 1.391 0.0102 1.391 0.0102 -EP5 C20 C21 SINGLE n 1.498 0.0100 1.498 0.0100 -EP5 C21 C22 SINGLE n 1.516 0.0100 1.516 0.0100 -EP5 C16 N3 SINGLE y 1.370 0.0100 1.370 0.0100 -EP5 C20 C19 DOUBLE y 1.365 0.0100 1.365 0.0100 -EP5 C22 N4 SINGLE n 1.489 0.0100 1.489 0.0100 -EP5 C19 N3 SINGLE y 1.369 0.0100 1.369 0.0100 -EP5 C8 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -EP5 C9 H2 SINGLE n 1.082 0.0130 0.940 0.0118 -EP5 C6 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -EP5 C5 H4 SINGLE n 1.082 0.0130 0.940 0.0118 -EP5 C H5 SINGLE n 1.089 0.0100 0.980 0.0138 -EP5 C H6 SINGLE n 1.089 0.0100 0.980 0.0138 -EP5 C1 H7 SINGLE n 1.089 0.0100 0.978 0.0161 -EP5 C1 H8 SINGLE n 1.089 0.0100 0.978 0.0161 -EP5 C3 H9 SINGLE n 1.089 0.0100 0.980 0.0138 -EP5 C3 H10 SINGLE n 1.089 0.0100 0.980 0.0138 -EP5 C2 H11 SINGLE n 1.089 0.0100 0.978 0.0161 -EP5 C2 H12 SINGLE n 1.089 0.0100 0.978 0.0161 -EP5 C12 H13 SINGLE n 1.089 0.0100 0.985 0.0100 -EP5 C12 H14 SINGLE n 1.089 0.0100 0.985 0.0100 -EP5 C14 H15 SINGLE n 1.082 0.0130 0.944 0.0200 -EP5 C17 H16 SINGLE n 1.082 0.0130 0.942 0.0200 -EP5 C18 H17 SINGLE n 1.082 0.0130 0.943 0.0200 -EP5 C19 H18 SINGLE n 1.082 0.0130 0.945 0.0191 -EP5 N3 H19 SINGLE n 1.016 0.0100 0.877 0.0200 -EP5 C21 H20 SINGLE n 1.089 0.0100 0.975 0.0155 -EP5 C21 H21 SINGLE n 1.089 0.0100 0.975 0.0155 -EP5 C22 H22 SINGLE n 1.089 0.0100 0.978 0.0169 -EP5 C22 H23 SINGLE n 1.089 0.0100 0.978 0.0169 -EP5 N4 H24 SINGLE n 1.036 0.0160 0.907 0.0200 -EP5 N4 H25 SINGLE n 1.036 0.0160 0.907 0.0200 -EP5 N4 H26 SINGLE n 1.036 0.0160 0.907 0.0200 +EP5 C11 O DOUBLE n 1.232 0.0100 1.232 0.0100 +EP5 C C1 SINGLE n 1.510 0.0142 1.510 0.0142 +EP5 N1 C SINGLE n 1.461 0.0128 1.461 0.0128 +EP5 C8 C9 SINGLE y 1.378 0.0130 1.378 0.0130 +EP5 C9 C4 DOUBLE y 1.397 0.0117 1.397 0.0117 +EP5 C7 C8 DOUBLE y 1.392 0.0100 1.392 0.0100 +EP5 C1 N SINGLE n 1.465 0.0103 1.465 0.0103 +EP5 N C11 SINGLE n 1.347 0.0100 1.347 0.0100 +EP5 C11 C12 SINGLE n 1.521 0.0100 1.521 0.0100 +EP5 C4 N1 SINGLE n 1.402 0.0200 1.402 0.0200 +EP5 N1 C3 SINGLE n 1.461 0.0128 1.461 0.0128 +EP5 C5 C4 SINGLE y 1.397 0.0117 1.397 0.0117 +EP5 C2 N SINGLE n 1.465 0.0103 1.465 0.0103 +EP5 C10 C7 SINGLE n 1.440 0.0107 1.440 0.0107 +EP5 C7 C6 SINGLE y 1.392 0.0100 1.392 0.0100 +EP5 N2 C10 TRIPLE n 1.143 0.0104 1.143 0.0104 +EP5 C12 O1 SINGLE n 1.420 0.0100 1.420 0.0100 +EP5 O1 C13 SINGLE n 1.366 0.0115 1.366 0.0115 +EP5 C3 C2 SINGLE n 1.510 0.0142 1.510 0.0142 +EP5 C13 C14 DOUBLE y 1.381 0.0100 1.381 0.0100 +EP5 C13 C18 SINGLE y 1.402 0.0105 1.402 0.0105 +EP5 C14 C15 SINGLE y 1.405 0.0100 1.405 0.0100 +EP5 C6 C5 DOUBLE y 1.378 0.0130 1.378 0.0130 +EP5 C17 C18 DOUBLE y 1.373 0.0100 1.373 0.0100 +EP5 C15 C16 DOUBLE y 1.408 0.0100 1.408 0.0100 +EP5 C15 C20 SINGLE y 1.445 0.0100 1.445 0.0100 +EP5 C16 C17 SINGLE y 1.392 0.0100 1.392 0.0100 +EP5 C20 C21 SINGLE n 1.503 0.0100 1.503 0.0100 +EP5 C21 C22 SINGLE n 1.519 0.0100 1.519 0.0100 +EP5 C16 N3 SINGLE y 1.370 0.0100 1.370 0.0100 +EP5 C20 C19 DOUBLE y 1.364 0.0100 1.364 0.0100 +EP5 C22 N4 SINGLE n 1.490 0.0100 1.490 0.0100 +EP5 C19 N3 SINGLE y 1.369 0.0100 1.369 0.0100 +EP5 C8 H1 SINGLE n 1.085 0.0150 0.944 0.0152 +EP5 C9 H2 SINGLE n 1.085 0.0150 0.941 0.0153 +EP5 C6 H3 SINGLE n 1.085 0.0150 0.944 0.0152 +EP5 C5 H4 SINGLE n 1.085 0.0150 0.941 0.0153 +EP5 C H5 SINGLE n 1.092 0.0100 0.979 0.0126 +EP5 C H6 SINGLE n 1.092 0.0100 0.979 0.0126 +EP5 C1 H7 SINGLE n 1.092 0.0100 0.973 0.0175 +EP5 C1 H8 SINGLE n 1.092 0.0100 0.973 0.0175 +EP5 C3 H9 SINGLE n 1.092 0.0100 0.979 0.0126 +EP5 C3 H10 SINGLE n 1.092 0.0100 0.979 0.0126 +EP5 C2 H11 SINGLE n 1.092 0.0100 0.973 0.0175 +EP5 C2 H12 SINGLE n 1.092 0.0100 0.973 0.0175 +EP5 C12 H13 SINGLE n 1.092 0.0100 0.982 0.0106 +EP5 C12 H14 SINGLE n 1.092 0.0100 0.982 0.0106 +EP5 C14 H15 SINGLE n 1.085 0.0150 0.941 0.0195 +EP5 C17 H16 SINGLE n 1.085 0.0150 0.942 0.0198 +EP5 C18 H17 SINGLE n 1.085 0.0150 0.941 0.0192 +EP5 C19 H18 SINGLE n 1.085 0.0150 0.944 0.0195 +EP5 N3 H19 SINGLE n 1.013 0.0120 0.873 0.0200 +EP5 C21 H20 SINGLE n 1.092 0.0100 0.975 0.0200 +EP5 C21 H21 SINGLE n 1.092 0.0100 0.975 0.0200 +EP5 C22 H22 SINGLE n 1.092 0.0100 0.975 0.0153 +EP5 C22 H23 SINGLE n 1.092 0.0100 0.975 0.0153 +EP5 N4 H24 SINGLE n 1.018 0.0520 0.906 0.0200 +EP5 N4 H25 SINGLE n 1.018 0.0520 0.906 0.0200 +EP5 N4 H26 SINGLE n 1.018 0.0520 0.906 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -153,110 +215,111 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -EP5 C7 C10 N2 177.968 1.50 -EP5 C8 C7 C10 120.042 1.50 -EP5 C8 C7 C6 119.916 1.50 -EP5 C10 C7 C6 120.042 1.50 -EP5 C9 C8 C7 120.231 1.50 -EP5 C9 C8 H1 119.423 1.50 -EP5 C7 C8 H1 120.346 1.50 -EP5 C8 C9 C4 120.367 1.50 -EP5 C8 C9 H2 119.910 1.50 -EP5 C4 C9 H2 119.723 1.50 -EP5 C7 C6 C5 120.231 1.50 -EP5 C7 C6 H3 120.346 1.50 -EP5 C5 C6 H3 119.423 1.50 -EP5 C4 C5 C6 120.367 1.50 -EP5 C4 C5 H4 119.723 1.50 -EP5 C6 C5 H4 119.910 1.50 -EP5 C9 C4 N1 120.556 1.52 -EP5 C9 C4 C5 118.888 1.78 -EP5 N1 C4 C5 120.556 1.52 -EP5 C N1 C4 123.256 1.50 -EP5 C N1 C3 113.487 2.47 -EP5 C4 N1 C3 123.256 1.50 -EP5 C1 C N1 110.858 1.50 -EP5 C1 C H5 109.514 1.50 -EP5 C1 C H6 109.514 1.50 -EP5 N1 C H5 109.542 1.50 -EP5 N1 C H6 109.542 1.50 -EP5 H5 C H6 108.196 1.50 -EP5 C C1 N 110.365 1.50 -EP5 C C1 H7 109.482 1.50 -EP5 C C1 H8 109.482 1.50 -EP5 N C1 H7 109.471 1.50 -EP5 N C1 H8 109.471 1.50 -EP5 H7 C1 H8 108.187 1.50 -EP5 N1 C3 C2 110.858 1.50 -EP5 N1 C3 H9 109.542 1.50 -EP5 N1 C3 H10 109.542 1.50 -EP5 C2 C3 H9 109.514 1.50 -EP5 C2 C3 H10 109.514 1.50 -EP5 H9 C3 H10 108.196 1.50 -EP5 N C2 C3 110.365 1.50 -EP5 N C2 H11 109.471 1.50 -EP5 N C2 H12 109.471 1.50 -EP5 C3 C2 H11 109.482 1.50 -EP5 C3 C2 H12 109.482 1.50 -EP5 H11 C2 H12 108.187 1.50 -EP5 C1 N C11 123.605 3.00 -EP5 C1 N C2 112.790 1.50 -EP5 C11 N C2 123.605 3.00 -EP5 O C11 N 123.078 1.50 -EP5 O C11 C12 119.446 1.84 -EP5 N C11 C12 117.476 2.03 -EP5 C11 C12 O1 110.716 2.04 -EP5 C11 C12 H13 109.991 1.50 -EP5 C11 C12 H14 109.991 1.50 -EP5 O1 C12 H13 109.930 1.50 -EP5 O1 C12 H14 109.930 1.50 -EP5 H13 C12 H14 107.985 1.50 -EP5 C12 O1 C13 117.147 1.69 -EP5 O1 C13 C14 120.038 3.00 -EP5 O1 C13 C18 118.671 3.00 -EP5 C14 C13 C18 121.291 1.50 -EP5 C13 C14 C15 118.185 1.50 -EP5 C13 C14 H15 120.888 1.50 -EP5 C15 C14 H15 120.927 1.50 -EP5 C14 C15 C16 119.327 1.50 -EP5 C14 C15 C20 133.686 1.50 -EP5 C16 C15 C20 106.987 1.50 -EP5 C15 C16 C17 122.229 1.50 -EP5 C15 C16 N3 107.455 1.50 -EP5 C17 C16 N3 130.315 1.50 -EP5 C18 C17 C16 117.770 1.50 -EP5 C18 C17 H16 121.115 1.50 -EP5 C16 C17 H16 121.117 1.50 -EP5 C13 C18 C17 121.193 1.50 -EP5 C13 C18 H17 119.365 1.50 -EP5 C17 C18 H17 119.445 1.50 -EP5 C15 C20 C21 126.212 1.50 -EP5 C15 C20 C19 106.112 1.50 -EP5 C21 C20 C19 127.676 1.50 -EP5 C20 C19 N3 110.404 1.50 -EP5 C20 C19 H18 125.159 1.59 -EP5 N3 C19 H18 124.437 1.50 -EP5 C16 N3 C19 109.042 1.50 -EP5 C16 N3 H19 125.630 1.60 -EP5 C19 N3 H19 125.328 1.77 -EP5 C20 C21 C22 112.397 2.47 -EP5 C20 C21 H20 109.159 1.50 -EP5 C20 C21 H21 109.159 1.50 -EP5 C22 C21 H20 108.479 1.50 -EP5 C22 C21 H21 108.479 1.50 -EP5 H20 C21 H21 107.768 1.50 -EP5 C21 C22 N4 111.216 1.50 -EP5 C21 C22 H22 109.328 1.50 -EP5 C21 C22 H23 109.328 1.50 -EP5 N4 C22 H22 109.326 1.50 -EP5 N4 C22 H23 109.326 1.50 -EP5 H22 C22 H23 108.281 1.50 -EP5 C22 N4 H24 109.501 2.29 -EP5 C22 N4 H25 109.501 2.29 -EP5 C22 N4 H26 109.501 2.29 -EP5 H24 N4 H25 109.021 2.83 -EP5 H24 N4 H26 109.021 2.83 -EP5 H25 N4 H26 109.021 2.83 +EP5 C7 C10 N2 180.000 3.00 +EP5 C8 C7 C10 120.007 1.50 +EP5 C8 C7 C6 119.986 1.50 +EP5 C10 C7 C6 120.013 1.50 +EP5 C9 C8 C7 120.235 1.50 +EP5 C9 C8 H1 119.535 1.50 +EP5 C7 C8 H1 120.230 1.50 +EP5 C8 C9 C4 120.224 2.21 +EP5 C8 C9 H2 119.967 1.50 +EP5 C4 C9 H2 119.809 1.50 +EP5 C7 C6 C5 120.235 1.50 +EP5 C7 C6 H3 120.230 1.50 +EP5 C5 C6 H3 119.535 1.50 +EP5 C4 C5 C6 120.224 2.21 +EP5 C4 C5 H4 119.809 1.50 +EP5 C6 C5 H4 119.967 1.50 +EP5 C9 C4 N1 120.452 1.83 +EP5 C9 C4 C5 119.095 3.00 +EP5 N1 C4 C5 120.452 1.83 +EP5 C N1 C4 122.251 3.00 +EP5 C N1 C3 115.499 2.00 +EP5 C4 N1 C3 122.251 3.00 +EP5 C1 C N1 110.434 1.50 +EP5 C1 C H5 109.538 1.50 +EP5 C1 C H6 109.538 1.50 +EP5 N1 C H5 109.592 1.50 +EP5 N1 C H6 109.592 1.50 +EP5 H5 C H6 108.159 1.50 +EP5 C C1 N 110.482 1.50 +EP5 C C1 H7 109.480 1.50 +EP5 C C1 H8 109.480 1.50 +EP5 N C1 H7 109.469 1.50 +EP5 N C1 H8 109.469 1.50 +EP5 H7 C1 H8 108.210 1.50 +EP5 N1 C3 C2 110.434 1.50 +EP5 N1 C3 H9 109.592 1.50 +EP5 N1 C3 H10 109.592 1.50 +EP5 C2 C3 H9 109.538 1.50 +EP5 C2 C3 H10 109.538 1.50 +EP5 H9 C3 H10 108.159 1.50 +EP5 N C2 C3 110.482 1.50 +EP5 N C2 H11 109.469 1.50 +EP5 N C2 H12 109.469 1.50 +EP5 C3 C2 H11 109.480 1.50 +EP5 C3 C2 H12 109.480 1.50 +EP5 H11 C2 H12 108.210 1.50 +EP5 C1 N C11 123.509 3.00 +EP5 C1 N C2 112.982 1.50 +EP5 C11 N C2 123.509 3.00 +EP5 O C11 N 123.011 1.50 +EP5 O C11 C12 121.285 1.50 +EP5 N C11 C12 115.704 1.50 +EP5 C11 C12 O1 108.973 3.00 +EP5 C11 C12 H13 109.937 1.50 +EP5 C11 C12 H14 109.937 1.50 +EP5 O1 C12 H13 109.931 1.50 +EP5 O1 C12 H14 109.931 1.50 +EP5 H13 C12 H14 108.247 1.50 +EP5 C12 O1 C13 116.581 3.00 +EP5 O1 C13 C14 123.318 1.50 +EP5 O1 C13 C18 115.431 3.00 +EP5 C14 C13 C18 121.252 1.50 +EP5 C13 C14 C15 118.151 1.50 +EP5 C13 C14 H15 120.995 1.50 +EP5 C15 C14 H15 120.853 1.50 +EP5 C14 C15 C16 119.455 1.50 +EP5 C14 C15 C20 133.567 1.50 +EP5 C16 C15 C20 106.978 1.50 +EP5 C15 C16 C17 122.211 1.50 +EP5 C15 C16 N3 107.438 1.50 +EP5 C17 C16 N3 130.351 1.50 +EP5 C18 C17 C16 117.785 1.50 +EP5 C18 C17 H16 121.040 1.50 +EP5 C16 C17 H16 121.176 1.50 +EP5 C13 C18 C17 121.143 1.50 +EP5 C13 C18 H17 119.363 1.50 +EP5 C17 C18 H17 119.498 1.50 +EP5 C15 C20 C21 126.327 1.50 +EP5 C15 C20 C19 106.223 1.50 +EP5 C21 C20 C19 127.450 1.50 +EP5 C20 C19 N3 110.303 1.50 +EP5 C20 C19 H18 125.325 2.99 +EP5 N3 C19 H18 124.372 1.81 +EP5 C16 N3 C19 109.057 1.50 +EP5 C16 N3 H19 125.577 3.00 +EP5 C19 N3 H19 125.366 3.00 +EP5 C20 C21 C22 113.619 2.10 +EP5 C20 C21 H20 109.181 1.50 +EP5 C20 C21 H21 109.181 1.50 +EP5 C22 C21 H20 108.191 1.50 +EP5 C22 C21 H21 108.191 1.50 +EP5 H20 C21 H21 107.823 1.50 +EP5 C21 C22 N4 110.869 1.50 +EP5 C21 C22 H22 110.307 1.50 +EP5 C21 C22 H23 110.307 1.50 +EP5 N4 C22 H22 108.329 1.50 +EP5 N4 C22 H23 108.329 1.50 +EP5 H22 C22 H23 108.718 1.50 +EP5 C22 N4 H24 110.089 3.00 +EP5 C22 N4 H25 110.089 3.00 +EP5 C22 N4 H26 110.089 3.00 +EP5 H24 N4 H25 109.089 3.00 +EP5 H24 N4 H26 109.089 3.00 +EP5 H25 N4 H26 109.089 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -267,100 +330,137 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -EP5 sp2_sp3_10 C11 N C1 C 180.000 10.0 6 -EP5 sp3_sp3_10 N C2 C3 N1 60.000 10.0 3 -EP5 sp2_sp3_16 C11 N C2 C3 180.000 10.0 6 -EP5 sp2_sp2_3 O C11 N C1 0.000 5.0 2 -EP5 sp2_sp3_20 O C11 C12 O1 120.000 10.0 6 -EP5 sp3_sp3_19 C11 C12 O1 C13 180.000 10.0 3 -EP5 sp2_sp2_9 C14 C13 O1 C12 180.000 5.0 2 -EP5 const_sp2_sp2_3 O1 C13 C14 C15 180.000 5.0 2 -EP5 const_59 O1 C13 C18 C17 180.000 10.0 2 -EP5 const_sp2_sp2_5 C13 C14 C15 C16 0.000 5.0 2 -EP5 other_tor_1 N2 C10 C7 C8 90.000 10.0 1 -EP5 const_sp2_sp2_9 C14 C15 C16 C17 0.000 5.0 2 -EP5 const_64 C14 C15 C20 C21 0.000 10.0 2 -EP5 const_13 C15 C16 C17 C18 0.000 10.0 2 -EP5 const_21 C15 C16 N3 C19 0.000 10.0 2 -EP5 const_17 C16 C17 C18 C13 0.000 10.0 2 -EP5 const_30 N3 C19 C20 C21 180.000 10.0 2 -EP5 sp2_sp3_32 C15 C20 C21 C22 -90.000 10.0 6 -EP5 const_25 C20 C19 N3 C16 0.000 10.0 2 -EP5 sp3_sp3_22 C20 C21 C22 N4 180.000 10.0 3 -EP5 sp3_sp3_31 C21 C22 N4 H24 180.000 10.0 3 -EP5 const_35 C10 C7 C8 C9 180.000 10.0 2 -EP5 const_54 C5 C6 C7 C10 180.000 10.0 2 -EP5 const_37 C7 C8 C9 C4 0.000 10.0 2 -EP5 const_43 N1 C4 C9 C8 180.000 10.0 2 -EP5 const_49 C4 C5 C6 C7 0.000 10.0 2 -EP5 const_45 C9 C4 C5 C6 0.000 10.0 2 -EP5 sp2_sp2_5 C9 C4 N1 C 180.000 5.0 2 -EP5 sp2_sp3_25 C N1 C3 C2 0.000 10.0 6 -EP5 sp2_sp3_4 C4 N1 C C1 180.000 10.0 6 -EP5 sp3_sp3_1 N1 C C1 N -60.000 10.0 3 +EP5 sp2_sp3_1 C11 N C1 C 180.000 20.0 6 +EP5 sp3_sp3_1 N C2 C3 N1 60.000 10.0 3 +EP5 sp2_sp3_2 C11 N C2 C3 180.000 20.0 6 +EP5 sp2_sp2_1 O C11 N C1 0.000 5.0 2 +EP5 sp2_sp3_3 O C11 C12 O1 120.000 20.0 6 +EP5 sp2_sp3_4 C11 C12 O1 C13 180.000 20.0 3 +EP5 sp2_sp2_2 C14 C13 O1 C12 180.000 5.0 2 +EP5 const_0 O1 C13 C14 C15 180.000 0.0 1 +EP5 const_1 O1 C13 C18 C17 180.000 0.0 1 +EP5 const_2 C13 C14 C15 C16 0.000 0.0 1 +EP5 const_3 C14 C15 C16 C17 0.000 0.0 1 +EP5 const_4 C14 C15 C20 C21 0.000 0.0 1 +EP5 const_5 C15 C16 C17 C18 0.000 0.0 1 +EP5 const_6 C15 C16 N3 C19 0.000 0.0 1 +EP5 const_7 C16 C17 C18 C13 0.000 0.0 1 +EP5 const_8 N3 C19 C20 C21 180.000 0.0 1 +EP5 sp2_sp3_5 C15 C20 C21 C22 -90.000 20.0 6 +EP5 const_9 C20 C19 N3 C16 0.000 0.0 1 +EP5 sp3_sp3_2 C20 C21 C22 N4 180.000 10.0 3 +EP5 sp3_sp3_3 C21 C22 N4 H24 180.000 10.0 3 +EP5 const_10 C10 C7 C8 C9 180.000 0.0 1 +EP5 const_11 C5 C6 C7 C10 180.000 0.0 1 +EP5 const_12 C7 C8 C9 C4 0.000 0.0 1 +EP5 const_13 N1 C4 C9 C8 180.000 0.0 1 +EP5 const_14 C4 C5 C6 C7 0.000 0.0 1 +EP5 const_15 C9 C4 C5 C6 0.000 0.0 1 +EP5 sp2_sp2_3 C9 C4 N1 C 180.000 5.0 2 +EP5 sp2_sp3_6 C N1 C3 C2 0.000 20.0 6 +EP5 sp2_sp3_7 C4 N1 C C1 180.000 20.0 6 +EP5 sp3_sp3_4 N1 C C1 N -60.000 10.0 3 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -EP5 plan-1 C13 0.020 -EP5 plan-1 C14 0.020 -EP5 plan-1 C15 0.020 -EP5 plan-1 C16 0.020 -EP5 plan-1 C17 0.020 -EP5 plan-1 C18 0.020 -EP5 plan-1 C19 0.020 -EP5 plan-1 C20 0.020 -EP5 plan-1 C21 0.020 -EP5 plan-1 H15 0.020 -EP5 plan-1 H16 0.020 -EP5 plan-1 H17 0.020 -EP5 plan-1 H18 0.020 -EP5 plan-1 H19 0.020 -EP5 plan-1 N3 0.020 -EP5 plan-1 O1 0.020 -EP5 plan-2 C10 0.020 -EP5 plan-2 C4 0.020 -EP5 plan-2 C5 0.020 -EP5 plan-2 C6 0.020 -EP5 plan-2 C7 0.020 -EP5 plan-2 C8 0.020 -EP5 plan-2 C9 0.020 -EP5 plan-2 H1 0.020 -EP5 plan-2 H2 0.020 -EP5 plan-2 H3 0.020 -EP5 plan-2 H4 0.020 -EP5 plan-2 N1 0.020 -EP5 plan-3 C 0.020 -EP5 plan-3 C3 0.020 -EP5 plan-3 C4 0.020 -EP5 plan-3 N1 0.020 -EP5 plan-4 C1 0.020 -EP5 plan-4 C11 0.020 -EP5 plan-4 C2 0.020 -EP5 plan-4 N 0.020 -EP5 plan-5 C11 0.020 -EP5 plan-5 C12 0.020 -EP5 plan-5 N 0.020 -EP5 plan-5 O 0.020 +EP5 plan-1 C13 0.020 +EP5 plan-1 C14 0.020 +EP5 plan-1 C15 0.020 +EP5 plan-1 C16 0.020 +EP5 plan-1 C17 0.020 +EP5 plan-1 C18 0.020 +EP5 plan-1 C20 0.020 +EP5 plan-1 H15 0.020 +EP5 plan-1 H16 0.020 +EP5 plan-1 H17 0.020 +EP5 plan-1 N3 0.020 +EP5 plan-1 O1 0.020 +EP5 plan-2 C14 0.020 +EP5 plan-2 C15 0.020 +EP5 plan-2 C16 0.020 +EP5 plan-2 C17 0.020 +EP5 plan-2 C19 0.020 +EP5 plan-2 C20 0.020 +EP5 plan-2 C21 0.020 +EP5 plan-2 H18 0.020 +EP5 plan-2 H19 0.020 +EP5 plan-2 N3 0.020 +EP5 plan-3 C10 0.020 +EP5 plan-3 C4 0.020 +EP5 plan-3 C5 0.020 +EP5 plan-3 C6 0.020 +EP5 plan-3 C7 0.020 +EP5 plan-3 C8 0.020 +EP5 plan-3 C9 0.020 +EP5 plan-3 H1 0.020 +EP5 plan-3 H2 0.020 +EP5 plan-3 H3 0.020 +EP5 plan-3 H4 0.020 +EP5 plan-3 N1 0.020 +EP5 plan-4 C 0.020 +EP5 plan-4 C3 0.020 +EP5 plan-4 C4 0.020 +EP5 plan-4 N1 0.020 +EP5 plan-5 C1 0.020 +EP5 plan-5 C11 0.020 +EP5 plan-5 C2 0.020 +EP5 plan-5 N 0.020 +EP5 plan-6 C11 0.020 +EP5 plan-6 C12 0.020 +EP5 plan-6 N 0.020 +EP5 plan-6 O 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +EP5 ring-1 N1 NO +EP5 ring-1 C NO +EP5 ring-1 C1 NO +EP5 ring-1 C3 NO +EP5 ring-1 C2 NO +EP5 ring-1 N NO +EP5 ring-2 C13 YES +EP5 ring-2 C14 YES +EP5 ring-2 C15 YES +EP5 ring-2 C16 YES +EP5 ring-2 C17 YES +EP5 ring-2 C18 YES +EP5 ring-3 C15 YES +EP5 ring-3 C16 YES +EP5 ring-3 C20 YES +EP5 ring-3 C19 YES +EP5 ring-3 N3 YES +EP5 ring-4 C7 YES +EP5 ring-4 C8 YES +EP5 ring-4 C9 YES +EP5 ring-4 C6 YES +EP5 ring-4 C5 YES +EP5 ring-4 C4 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -EP5 InChI InChI 1.03 InChI=1S/C23H25N5O2/c24-8-7-18-15-26-22-6-5-20(13-21(18)22)30-16-23(29)28-11-9-27(10-12-28)19-3-1-17(14-25)2-4-19/h1-6,13,15,26H,7-12,16,24H2/p+1 -EP5 InChIKey InChI 1.03 SOHCKWZVTCTQBG-UHFFFAOYSA-O -EP5 SMILES_CANONICAL CACTVS 3.385 "[NH3+]CCc1c[nH]c2ccc(OCC(=O)N3CCN(CC3)c4ccc(cc4)C#N)cc12" -EP5 SMILES CACTVS 3.385 "[NH3+]CCc1c[nH]c2ccc(OCC(=O)N3CCN(CC3)c4ccc(cc4)C#N)cc12" -EP5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc(ccc1C#N)N2CCN(CC2)C(=O)COc3ccc4c(c3)c(c[nH]4)CC[NH3+] -EP5 SMILES "OpenEye OEToolkits" 2.0.6 c1cc(ccc1C#N)N2CCN(CC2)C(=O)COc3ccc4c(c3)c(c[nH]4)CC[NH3+] +EP5 InChI InChI 1.03 "InChI=1S/C23H25N5O2/c24-8-7-18-15-26-22-6-5-20(13-21(18)22)30-16-23(29)28-11-9-27(10-12-28)19-3-1-17(14-25)2-4-19/h1-6,13,15,26H,7-12,16,24H2/p+1" +EP5 InChIKey InChI 1.03 SOHCKWZVTCTQBG-UHFFFAOYSA-O +EP5 SMILES_CANONICAL CACTVS 3.385 "[NH3+]CCc1c[nH]c2ccc(OCC(=O)N3CCN(CC3)c4ccc(cc4)C#N)cc12" +EP5 SMILES CACTVS 3.385 "[NH3+]CCc1c[nH]c2ccc(OCC(=O)N3CCN(CC3)c4ccc(cc4)C#N)cc12" +EP5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C#N)N2CCN(CC2)C(=O)COc3ccc4c(c3)c(c[nH]4)CC[NH3+]" +EP5 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C#N)N2CCN(CC2)C(=O)COc3ccc4c(c3)c(c[nH]4)CC[NH3+]" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -EP5 acedrg 243 "dictionary generator" -EP5 acedrg_database 11 "data source" -EP5 rdkit 2017.03.2 "Chemoinformatics tool" -EP5 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +EP5 acedrg 326 "dictionary generator" +EP5 acedrg_database 12 "data source" +EP5 rdkit 2023.03.3 "Chemoinformatics tool" +EP5 servalcat 0.4.120 'optimization tool' diff --git a/e/EQO.cif b/e/EQO.cif index f9dd43dc7..224dd2251 100644 --- a/e/EQO.cif +++ b/e/EQO.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,140 +7,201 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -EQO EQO "4-{(E)-2-[5,5-dimethyl-8-(phenylethynyl)-5,6-dihydronaphthalen-2-yl]ethenyl}benzoic acid" NON-POLYMER 54 31 . -# +EQO EQO "4-{(E)-2-[5,5-dimethyl-8-(phenylethynyl)-5,6-dihydronaphthalen-2-yl]ethenyl}benzoic acid" NON-POLYMER 54 31 . + data_comp_EQO -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -EQO CAA C CH3 0 -44.134 38.856 -7.083 -EQO CAB C CH3 0 -44.879 39.251 -9.450 -EQO OAC O O 0 -33.757 47.094 -10.689 -EQO OAD O OC -1 -32.377 45.445 -10.218 -EQO CAE C CSP 0 -39.642 37.498 -7.733 -EQO CAF C CSP 0 -38.592 37.118 -7.304 -EQO CAG C C1 0 -38.003 42.320 -9.707 -EQO CAH C C1 0 -39.224 42.584 -9.234 -EQO CAI C CR16 0 -41.923 37.032 -8.459 -EQO CAJ C CR16 0 -34.775 35.904 -5.955 -EQO CAK C CR16 0 -35.862 35.063 -5.805 -EQO CAL C CR16 0 -34.938 37.142 -6.547 -EQO CAM C CR16 0 -37.116 35.456 -6.245 -EQO CAN C CR16 0 -36.188 37.545 -6.992 -EQO CAO C CR16 0 -36.792 44.462 -9.163 -EQO CAP C CR16 0 -35.829 42.938 -10.731 -EQO CAQ C CR16 0 -41.646 42.065 -9.199 -EQO CAR C CR16 0 -35.715 45.317 -9.331 -EQO CAS C CR16 0 -34.750 43.791 -10.900 -EQO CAT C CR16 0 -42.703 41.193 -9.037 -EQO CAU C CR16 0 -40.094 40.300 -8.755 -EQO CAV C CH2 0 -43.265 37.451 -8.986 -EQO CAW C C 0 -33.518 45.912 -10.383 -EQO CAX C CR6 0 -40.903 37.965 -8.262 -EQO CAY C CR6 0 -37.295 36.705 -6.846 -EQO CAZ C CR6 0 -36.877 43.254 -9.862 -EQO CBA C CR6 0 -40.327 41.630 -9.063 -EQO CBB C CR6 0 -34.684 44.989 -10.201 -EQO CBC C CR66 0 -41.159 39.394 -8.586 -EQO CBD C CR66 0 -42.488 39.840 -8.743 -EQO CBE C CT 0 -43.683 38.877 -8.556 -EQO HAA H H 0 -43.893 39.693 -6.653 -EQO HAAA H H 0 -43.704 38.124 -6.612 -EQO HAAB H H 0 -45.097 38.741 -7.035 -EQO HAB H H 0 -44.566 39.474 -10.342 -EQO HABA H H 0 -45.345 40.014 -9.073 -EQO HABB H H 0 -45.494 38.501 -9.507 -EQO HAG H H 0 -37.841 41.429 -9.987 -EQO HAH H H 0 -39.411 43.479 -8.991 -EQO HAI H H 0 -41.784 36.118 -8.264 -EQO HAJ H H 0 -33.923 35.633 -5.654 -EQO HAK H H 0 -35.750 34.218 -5.400 -EQO HAL H H 0 -34.196 37.716 -6.650 -EQO HAM H H 0 -37.851 34.878 -6.139 -EQO HAN H H 0 -36.291 38.390 -7.394 -EQO HAO H H 0 -37.480 44.703 -8.568 -EQO HAP H H 0 -35.860 42.130 -11.212 -EQO HAQ H H 0 -41.814 42.972 -9.406 -EQO HAR H H 0 -35.682 46.126 -8.851 -EQO HAS H H 0 -34.059 43.555 -11.494 -EQO HAT H H 0 -43.582 41.518 -9.137 -EQO HAU H H 0 -39.207 39.998 -8.660 -EQO HAV H H 0 -43.242 37.398 -9.963 -EQO HAVA H H 0 -43.934 36.810 -8.676 +EQO CAA CAA C CH3 0 -3.100 -4.172 0.782 +EQO CAB CAB C CH3 0 -2.585 -4.785 -1.609 +EQO OAC OAC O O 0 8.189 3.795 0.577 +EQO OAD OAD O OC -1 9.368 1.942 0.460 +EQO CAE CAE C CSP 0 -3.022 0.666 0.125 +EQO CAF CAF C CSP 0 -3.144 1.807 0.452 +EQO CAG CAG C C1 0 3.396 -0.616 -0.063 +EQO CAH CAH C C1 0 2.082 -0.294 -0.085 +EQO CAI CAI C CR16 0 -4.026 -1.383 -0.593 +EQO CAJ CAJ C CR16 0 -3.565 5.841 1.608 +EQO CAK CAK C CR16 0 -4.680 5.063 1.407 +EQO CAL CAL C CR16 0 -2.312 5.303 1.432 +EQO CAM CAM C CR16 0 -4.551 3.740 1.027 +EQO CAN CAN C CR16 0 -2.166 3.981 1.053 +EQO CAO CAO C CR16 0 5.851 -0.379 0.075 +EQO CAP CAP C CR16 0 4.574 1.629 0.203 +EQO CAQ CAQ C CR16 0 0.954 -2.558 -0.386 +EQO CAR CAR C CR16 0 7.013 0.347 0.198 +EQO CAS CAS C CR16 0 5.732 2.362 0.326 +EQO CAT CAT C CR16 0 -0.193 -3.311 -0.506 +EQO CAU CAU C CR16 0 -0.360 -0.595 -0.186 +EQO CAV CAV C CH2 0 -3.925 -2.767 -1.169 +EQO CAW CAW C C 0 8.262 2.543 0.463 +EQO CAX CAX C CR6 0 -2.869 -0.707 -0.270 +EQO CAY CAY C CR6 0 -3.288 3.183 0.846 +EQO CAZ CAZ C CR6 0 4.596 0.236 0.074 +EQO CBA CBA C CR6 0 0.902 -1.170 -0.225 +EQO CBB CBB C CR6 0 6.974 1.733 0.326 +EQO CBC CBC C CR66 0 -1.545 -1.345 -0.324 +EQO CBD CBD C CR66 0 -1.472 -2.744 -0.497 +EQO CBE CBE C CT 0 -2.744 -3.609 -0.613 +EQO HAA HAA H H 0 -2.384 -4.750 1.096 +EQO HAAA HAAA H H 0 -3.926 -4.684 0.739 +EQO HAAB HAAB H H 0 -3.212 -3.441 1.411 +EQO HAB HAB H H 0 -3.445 -5.212 -1.768 +EQO HABA HABA H H 0 -1.972 -5.449 -1.252 +EQO HABB HABB H H 0 -2.233 -4.455 -2.453 +EQO HAG HAG H H 0 3.576 -1.538 -0.149 +EQO HAH HAH H H 0 1.901 0.629 0.003 +EQO HAI HAI H H 0 -4.875 -0.991 -0.457 +EQO HAJ HAJ H H 0 -3.659 6.743 1.867 +EQO HAK HAK H H 0 -5.541 5.435 1.528 +EQO HAL HAL H H 0 -1.546 5.839 1.571 +EQO HAM HAM H H 0 -5.321 3.213 0.891 +EQO HAN HAN H H 0 -1.303 3.619 0.935 +EQO HAO HAO H H 0 5.902 -1.316 -0.010 +EQO HAP HAP H H 0 3.747 2.078 0.206 +EQO HAQ HAQ H H 0 1.793 -2.990 -0.413 +EQO HAR HAR H H 0 7.840 -0.103 0.195 +EQO HAS HAS H H 0 5.677 3.297 0.411 +EQO HAT HAT H H 0 -0.101 -4.241 -0.611 +EQO HAU HAU H H 0 -0.422 0.335 -0.084 +EQO HAV HAV H H 0 -3.836 -2.680 -2.147 +EQO HAVA HAVA H H 0 -4.777 -3.237 -1.008 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +EQO CAA C(C[6]C[6,6a]C[6]C)(H)3 +EQO CAB C(C[6]C[6,6a]C[6]C)(H)3 +EQO OAC O(CC[6a]O) +EQO OAD O(CC[6a]O) +EQO CAE C(C[6]C[6,6a]C[6])(CC[6a]) +EQO CAF C(C[6a]C[6a]2)(CC[6]) +EQO CAG C(C[6a]C[6a]2)(CC[6a]H)(H) +EQO CAH C(C[6a]C[6a]2)(CC[6a]H)(H) +EQO CAI C[6](C[6]C[6,6a]C)(C[6]C[6]HH)(H){2|C<3>,2|C<4>} +EQO CAJ C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +EQO CAK C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +EQO CAL C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +EQO CAM C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +EQO CAN C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +EQO CAO C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +EQO CAP C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +EQO CAQ C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|H<1>} +EQO CAR C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +EQO CAS C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +EQO CAT C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(H){3|C<3>,3|C<4>} +EQO CAU C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]C)(H){1|C<2>,1|C<4>,1|H<1>,2|C<3>} +EQO CAV C[6](C[6]C[6,6a]CC)(C[6]C[6]H)(H)2{1|C<2>,2|C<3>} +EQO CAW C(C[6a]C[6a]2)(O)2 +EQO CAX C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CC){1|C<4>,2|C<3>,3|H<1>} +EQO CAY C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +EQO CAZ C[6a](C[6a]C[6a]H)2(CCH){1|C<3>,2|H<1>} +EQO CBA C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CCH){1|H<1>,2|C<3>} +EQO CBB C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>} +EQO CBC C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(C[6]C[6]C){2|C<3>,2|H<1>,3|C<4>} +EQO CBD C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(C[6]C[6]CC){1|C<2>,2|C<3>,4|H<1>} +EQO CBE C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CH3)2{2|H<1>,3|C<3>} +EQO HAA H(CC[6]HH) +EQO HAAA H(CC[6]HH) +EQO HAAB H(CC[6]HH) +EQO HAB H(CC[6]HH) +EQO HABA H(CC[6]HH) +EQO HABB H(CC[6]HH) +EQO HAG H(CC[6a]C) +EQO HAH H(CC[6a]C) +EQO HAI H(C[6]C[6]2) +EQO HAJ H(C[6a]C[6a]2) +EQO HAK H(C[6a]C[6a]2) +EQO HAL H(C[6a]C[6a]2) +EQO HAM H(C[6a]C[6a]2) +EQO HAN H(C[6a]C[6a]2) +EQO HAO H(C[6a]C[6a]2) +EQO HAP H(C[6a]C[6a]2) +EQO HAQ H(C[6a]C[6a]2) +EQO HAR H(C[6a]C[6a]2) +EQO HAS H(C[6a]C[6a]2) +EQO HAT H(C[6a]C[6,6a]C[6a]) +EQO HAU H(C[6a]C[6,6a]C[6a]) +EQO HAV H(C[6]C[6]2H) +EQO HAVA H(C[6]C[6]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -EQO CAA CBE SINGLE n 1.536 0.0100 1.536 0.0100 -EQO CAB CBE SINGLE n 1.536 0.0100 1.536 0.0100 -EQO OAC CAW DOUBLE n 1.244 0.0200 1.244 0.0200 -EQO OAD CAW SINGLE n 1.244 0.0200 1.244 0.0200 -EQO CAE CAF TRIPLE n 1.196 0.0144 1.196 0.0144 -EQO CAE CAX SINGLE n 1.441 0.0200 1.441 0.0200 -EQO CAF CAY SINGLE n 1.437 0.0100 1.437 0.0100 -EQO CAG CAH DOUBLE n 1.326 0.0177 1.326 0.0177 -EQO CAG CAZ SINGLE n 1.468 0.0100 1.468 0.0100 -EQO CAH CBA SINGLE n 1.466 0.0100 1.466 0.0100 -EQO CAI CAV SINGLE n 1.500 0.0100 1.500 0.0100 -EQO CAI CAX DOUBLE n 1.398 0.0200 1.398 0.0200 -EQO CAJ CAK DOUBLE y 1.376 0.0135 1.376 0.0135 -EQO CAJ CAL SINGLE y 1.376 0.0135 1.376 0.0135 -EQO CAK CAM SINGLE y 1.383 0.0100 1.383 0.0100 -EQO CAL CAN DOUBLE y 1.383 0.0100 1.383 0.0100 -EQO CAM CAY DOUBLE y 1.393 0.0111 1.393 0.0111 -EQO CAN CAY SINGLE y 1.393 0.0111 1.393 0.0111 -EQO CAO CAR DOUBLE y 1.382 0.0100 1.382 0.0100 -EQO CAO CAZ SINGLE y 1.393 0.0100 1.393 0.0100 -EQO CAP CAS SINGLE y 1.382 0.0100 1.382 0.0100 -EQO CAP CAZ DOUBLE y 1.393 0.0100 1.393 0.0100 -EQO CAQ CAT SINGLE y 1.377 0.0100 1.377 0.0100 -EQO CAQ CBA DOUBLE y 1.393 0.0100 1.393 0.0100 -EQO CAR CBB SINGLE y 1.385 0.0114 1.385 0.0114 -EQO CAS CBB DOUBLE y 1.385 0.0114 1.385 0.0114 -EQO CAT CBD DOUBLE y 1.393 0.0100 1.393 0.0100 -EQO CAU CBA SINGLE y 1.381 0.0108 1.381 0.0108 -EQO CAU CBC DOUBLE y 1.397 0.0139 1.397 0.0139 -EQO CAV CBE SINGLE n 1.540 0.0100 1.540 0.0100 -EQO CAW CBB SINGLE n 1.498 0.0200 1.498 0.0200 -EQO CAX CBC SINGLE n 1.469 0.0200 1.469 0.0200 -EQO CBC CBD SINGLE y 1.401 0.0100 1.401 0.0100 -EQO CBD CBE SINGLE n 1.534 0.0100 1.534 0.0100 -EQO CAA HAA SINGLE n 1.089 0.0100 0.971 0.0163 -EQO CAA HAAA SINGLE n 1.089 0.0100 0.971 0.0163 -EQO CAA HAAB SINGLE n 1.089 0.0100 0.971 0.0163 -EQO CAB HAB SINGLE n 1.089 0.0100 0.971 0.0163 -EQO CAB HABA SINGLE n 1.089 0.0100 0.971 0.0163 -EQO CAB HABB SINGLE n 1.089 0.0100 0.971 0.0163 -EQO CAG HAG SINGLE n 1.082 0.0130 0.948 0.0200 -EQO CAH HAH SINGLE n 1.082 0.0130 0.948 0.0200 -EQO CAI HAI SINGLE n 1.082 0.0130 0.945 0.0200 -EQO CAJ HAJ SINGLE n 1.082 0.0130 0.944 0.0161 -EQO CAK HAK SINGLE n 1.082 0.0130 0.944 0.0150 -EQO CAL HAL SINGLE n 1.082 0.0130 0.944 0.0150 -EQO CAM HAM SINGLE n 1.082 0.0130 0.941 0.0168 -EQO CAN HAN SINGLE n 1.082 0.0130 0.941 0.0168 -EQO CAO HAO SINGLE n 1.082 0.0130 0.941 0.0168 -EQO CAP HAP SINGLE n 1.082 0.0130 0.941 0.0168 -EQO CAQ HAQ SINGLE n 1.082 0.0130 0.945 0.0200 -EQO CAR HAR SINGLE n 1.082 0.0130 0.941 0.0168 -EQO CAS HAS SINGLE n 1.082 0.0130 0.941 0.0168 -EQO CAT HAT SINGLE n 1.082 0.0130 0.944 0.0167 -EQO CAU HAU SINGLE n 1.082 0.0130 0.943 0.0200 -EQO CAV HAV SINGLE n 1.089 0.0100 0.978 0.0152 -EQO CAV HAVA SINGLE n 1.089 0.0100 0.978 0.0152 +EQO CAA CBE SINGLE n 1.535 0.0100 1.535 0.0100 +EQO CAB CBE SINGLE n 1.535 0.0100 1.535 0.0100 +EQO OAC CAW DOUBLE n 1.255 0.0175 1.255 0.0175 +EQO OAD CAW SINGLE n 1.255 0.0175 1.255 0.0175 +EQO CAE CAF TRIPLE n 1.194 0.0100 1.194 0.0100 +EQO CAE CAX SINGLE n 1.431 0.0156 1.431 0.0156 +EQO CAF CAY SINGLE n 1.438 0.0145 1.438 0.0145 +EQO CAG CAH DOUBLE n 1.325 0.0200 1.325 0.0200 +EQO CAG CAZ SINGLE n 1.468 0.0124 1.468 0.0124 +EQO CAH CBA SINGLE n 1.468 0.0104 1.468 0.0104 +EQO CAI CAV SINGLE n 1.503 0.0100 1.503 0.0100 +EQO CAI CAX DOUBLE n 1.380 0.0200 1.380 0.0200 +EQO CAJ CAK DOUBLE y 1.375 0.0170 1.375 0.0170 +EQO CAJ CAL SINGLE y 1.375 0.0170 1.375 0.0170 +EQO CAK CAM SINGLE y 1.383 0.0124 1.383 0.0124 +EQO CAL CAN DOUBLE y 1.383 0.0124 1.383 0.0124 +EQO CAM CAY DOUBLE y 1.392 0.0124 1.392 0.0124 +EQO CAN CAY SINGLE y 1.392 0.0124 1.392 0.0124 +EQO CAO CAR DOUBLE y 1.376 0.0160 1.376 0.0160 +EQO CAO CAZ SINGLE y 1.395 0.0107 1.395 0.0107 +EQO CAP CAS SINGLE y 1.376 0.0160 1.376 0.0160 +EQO CAP CAZ DOUBLE y 1.395 0.0107 1.395 0.0107 +EQO CAQ CAT SINGLE y 1.379 0.0100 1.379 0.0100 +EQO CAQ CBA DOUBLE y 1.394 0.0117 1.394 0.0117 +EQO CAR CBB SINGLE y 1.388 0.0140 1.388 0.0140 +EQO CAS CBB DOUBLE y 1.388 0.0140 1.388 0.0140 +EQO CAT CBD DOUBLE y 1.393 0.0100 1.393 0.0100 +EQO CAU CBA SINGLE y 1.384 0.0121 1.384 0.0121 +EQO CAU CBC DOUBLE y 1.395 0.0170 1.395 0.0170 +EQO CAV CBE SINGLE n 1.538 0.0100 1.538 0.0100 +EQO CAW CBB SINGLE n 1.507 0.0165 1.507 0.0165 +EQO CAX CBC SINGLE n 1.443 0.0193 1.443 0.0193 +EQO CBC CBD SINGLE y 1.405 0.0101 1.405 0.0101 +EQO CBD CBE SINGLE n 1.523 0.0100 1.523 0.0100 +EQO CAA HAA SINGLE n 1.092 0.0100 0.970 0.0184 +EQO CAA HAAA SINGLE n 1.092 0.0100 0.970 0.0184 +EQO CAA HAAB SINGLE n 1.092 0.0100 0.970 0.0184 +EQO CAB HAB SINGLE n 1.092 0.0100 0.970 0.0184 +EQO CAB HABA SINGLE n 1.092 0.0100 0.970 0.0184 +EQO CAB HABB SINGLE n 1.092 0.0100 0.970 0.0184 +EQO CAG HAG SINGLE n 1.085 0.0150 0.945 0.0200 +EQO CAH HAH SINGLE n 1.085 0.0150 0.945 0.0200 +EQO CAI HAI SINGLE n 1.085 0.0150 0.944 0.0200 +EQO CAJ HAJ SINGLE n 1.085 0.0150 0.944 0.0170 +EQO CAK HAK SINGLE n 1.085 0.0150 0.945 0.0183 +EQO CAL HAL SINGLE n 1.085 0.0150 0.945 0.0183 +EQO CAM HAM SINGLE n 1.085 0.0150 0.943 0.0163 +EQO CAN HAN SINGLE n 1.085 0.0150 0.943 0.0163 +EQO CAO HAO SINGLE n 1.085 0.0150 0.942 0.0169 +EQO CAP HAP SINGLE n 1.085 0.0150 0.942 0.0169 +EQO CAQ HAQ SINGLE n 1.085 0.0150 0.947 0.0200 +EQO CAR HAR SINGLE n 1.085 0.0150 0.942 0.0169 +EQO CAS HAS SINGLE n 1.085 0.0150 0.942 0.0169 +EQO CAT HAT SINGLE n 1.085 0.0150 0.944 0.0194 +EQO CAU HAU SINGLE n 1.085 0.0150 0.939 0.0160 +EQO CAV HAV SINGLE n 1.092 0.0100 0.985 0.0100 +EQO CAV HAVA SINGLE n 1.092 0.0100 0.985 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -149,101 +209,102 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -EQO CBE CAA HAA 109.713 1.50 -EQO CBE CAA HAAA 109.713 1.50 -EQO CBE CAA HAAB 109.713 1.50 -EQO HAA CAA HAAA 109.285 1.50 -EQO HAA CAA HAAB 109.285 1.50 -EQO HAAA CAA HAAB 109.285 1.50 -EQO CBE CAB HAB 109.713 1.50 -EQO CBE CAB HABA 109.713 1.50 -EQO CBE CAB HABB 109.713 1.50 -EQO HAB CAB HABA 109.285 1.50 -EQO HAB CAB HABB 109.285 1.50 -EQO HABA CAB HABB 109.285 1.50 -EQO CAF CAE CAX 180.000 3.00 -EQO CAE CAF CAY 176.912 1.79 -EQO CAH CAG CAZ 126.568 1.76 -EQO CAH CAG HAG 116.867 1.50 -EQO CAZ CAG HAG 116.565 1.50 -EQO CAG CAH CBA 126.111 1.50 -EQO CAG CAH HAH 117.282 1.50 -EQO CBA CAH HAH 116.607 1.76 -EQO CAV CAI CAX 121.396 3.00 -EQO CAV CAI HAI 118.143 1.50 -EQO CAX CAI HAI 120.461 1.50 -EQO CAK CAJ CAL 120.052 1.50 -EQO CAK CAJ HAJ 119.974 1.50 -EQO CAL CAJ HAJ 119.974 1.50 -EQO CAJ CAK CAM 120.334 1.50 -EQO CAJ CAK HAK 119.878 1.50 -EQO CAM CAK HAK 119.787 1.50 -EQO CAJ CAL CAN 120.334 1.50 -EQO CAJ CAL HAL 119.878 1.50 -EQO CAN CAL HAL 119.787 1.50 -EQO CAK CAM CAY 120.307 1.50 -EQO CAK CAM HAM 119.818 1.50 -EQO CAY CAM HAM 119.875 1.50 -EQO CAL CAN CAY 120.307 1.50 -EQO CAL CAN HAN 119.818 1.50 -EQO CAY CAN HAN 119.875 1.50 -EQO CAR CAO CAZ 121.187 1.50 -EQO CAR CAO HAO 119.500 1.50 -EQO CAZ CAO HAO 119.313 1.50 -EQO CAS CAP CAZ 121.187 1.50 -EQO CAS CAP HAP 119.500 1.50 -EQO CAZ CAP HAP 119.313 1.50 -EQO CAT CAQ CBA 120.690 1.50 -EQO CAT CAQ HAQ 119.882 1.50 -EQO CBA CAQ HAQ 119.427 1.50 -EQO CAO CAR CBB 120.456 1.50 -EQO CAO CAR HAR 119.699 1.50 -EQO CBB CAR HAR 119.845 1.50 -EQO CAP CAS CBB 120.456 1.50 -EQO CAP CAS HAS 119.699 1.50 -EQO CBB CAS HAS 119.845 1.50 -EQO CAQ CAT CBD 120.667 1.50 -EQO CAQ CAT HAT 119.857 1.50 -EQO CBD CAT HAT 119.475 1.50 -EQO CBA CAU CBC 120.801 1.50 -EQO CBA CAU HAU 119.622 1.50 -EQO CBC CAU HAU 119.577 1.50 -EQO CAI CAV CBE 112.021 2.38 -EQO CAI CAV HAV 109.159 1.50 -EQO CAI CAV HAVA 109.159 1.50 -EQO CBE CAV HAV 110.022 1.50 -EQO CBE CAV HAVA 110.022 1.50 -EQO HAV CAV HAVA 107.877 1.50 -EQO OAC CAW OAD 124.418 1.50 -EQO OAC CAW CBB 117.791 1.50 -EQO OAD CAW CBB 117.791 1.50 -EQO CAE CAX CAI 119.537 2.38 -EQO CAE CAX CBC 120.804 2.21 -EQO CAI CAX CBC 119.659 1.50 -EQO CAF CAY CAM 120.667 1.50 -EQO CAF CAY CAN 120.667 1.50 -EQO CAM CAY CAN 118.666 1.50 -EQO CAG CAZ CAO 121.182 2.07 -EQO CAG CAZ CAP 121.182 2.07 -EQO CAO CAZ CAP 117.636 1.50 -EQO CAH CBA CAQ 120.495 1.61 -EQO CAH CBA CAU 120.625 1.59 -EQO CAQ CBA CAU 118.879 1.50 -EQO CAR CBB CAS 119.079 1.50 -EQO CAR CBB CAW 120.460 1.50 -EQO CAS CBB CAW 120.460 1.50 -EQO CAU CBC CAX 120.871 1.50 -EQO CAU CBC CBD 119.754 1.50 -EQO CAX CBC CBD 119.375 1.50 -EQO CAT CBD CBC 119.208 1.50 -EQO CAT CBD CBE 119.798 1.50 -EQO CBC CBD CBE 120.995 2.06 -EQO CAA CBE CAB 108.970 1.50 -EQO CAA CBE CAV 107.445 2.44 -EQO CAA CBE CBD 109.916 1.50 -EQO CAB CBE CAV 107.445 2.44 -EQO CAB CBE CBD 109.916 1.50 -EQO CAV CBE CBD 107.895 1.50 +EQO CBE CAA HAA 109.784 1.50 +EQO CBE CAA HAAA 109.784 1.50 +EQO CBE CAA HAAB 109.784 1.50 +EQO HAA CAA HAAA 109.300 1.50 +EQO HAA CAA HAAB 109.300 1.50 +EQO HAAA CAA HAAB 109.300 1.50 +EQO CBE CAB HAB 109.784 1.50 +EQO CBE CAB HABA 109.784 1.50 +EQO CBE CAB HABB 109.784 1.50 +EQO HAB CAB HABA 109.300 1.50 +EQO HAB CAB HABB 109.300 1.50 +EQO HABA CAB HABB 109.300 1.50 +EQO CAF CAE CAX 180.000 3.00 +EQO CAE CAF CAY 180.000 3.00 +EQO CAH CAG CAZ 126.537 3.00 +EQO CAH CAG HAG 116.853 3.00 +EQO CAZ CAG HAG 116.610 2.44 +EQO CAG CAH CBA 126.938 1.60 +EQO CAG CAH HAH 116.741 3.00 +EQO CBA CAH HAH 116.320 1.50 +EQO CAV CAI CAX 119.401 3.00 +EQO CAV CAI HAI 119.778 1.50 +EQO CAX CAI HAI 120.821 1.98 +EQO CAK CAJ CAL 120.069 1.50 +EQO CAK CAJ HAJ 119.966 1.50 +EQO CAL CAJ HAJ 119.966 1.50 +EQO CAJ CAK CAM 120.377 1.50 +EQO CAJ CAK HAK 119.867 1.50 +EQO CAM CAK HAK 119.757 1.50 +EQO CAJ CAL CAN 120.377 1.50 +EQO CAJ CAL HAL 119.867 1.50 +EQO CAN CAL HAL 119.757 1.50 +EQO CAK CAM CAY 120.207 1.50 +EQO CAK CAM HAM 119.876 1.50 +EQO CAY CAM HAM 119.917 1.50 +EQO CAL CAN CAY 120.207 1.50 +EQO CAL CAN HAN 119.876 1.50 +EQO CAY CAN HAN 119.917 1.50 +EQO CAR CAO CAZ 121.176 1.50 +EQO CAR CAO HAO 119.514 1.50 +EQO CAZ CAO HAO 119.309 1.50 +EQO CAS CAP CAZ 121.176 1.50 +EQO CAS CAP HAP 119.514 1.50 +EQO CAZ CAP HAP 119.309 1.50 +EQO CAT CAQ CBA 120.705 1.50 +EQO CAT CAQ HAQ 119.902 1.50 +EQO CBA CAQ HAQ 119.393 1.50 +EQO CAO CAR CBB 120.347 1.50 +EQO CAO CAR HAR 119.733 1.50 +EQO CBB CAR HAR 119.920 1.50 +EQO CAP CAS CBB 120.347 1.50 +EQO CAP CAS HAS 119.733 1.50 +EQO CBB CAS HAS 119.920 1.50 +EQO CAQ CAT CBD 122.077 1.50 +EQO CAQ CAT HAT 119.084 1.50 +EQO CBD CAT HAT 118.840 1.50 +EQO CBA CAU CBC 121.126 1.50 +EQO CBA CAU HAU 119.555 1.50 +EQO CBC CAU HAU 119.319 1.50 +EQO CAI CAV CBE 112.916 1.50 +EQO CAI CAV HAV 109.165 1.50 +EQO CAI CAV HAVA 109.165 1.50 +EQO CBE CAV HAV 109.551 1.50 +EQO CBE CAV HAVA 109.551 1.50 +EQO HAV CAV HAVA 107.841 2.09 +EQO OAC CAW OAD 124.364 2.43 +EQO OAC CAW CBB 117.818 1.93 +EQO OAD CAW CBB 117.818 1.93 +EQO CAE CAX CAI 119.811 3.00 +EQO CAE CAX CBC 119.832 1.50 +EQO CAI CAX CBC 120.357 3.00 +EQO CAF CAY CAM 120.618 2.07 +EQO CAF CAY CAN 120.618 2.07 +EQO CAM CAY CAN 118.763 1.50 +EQO CAG CAZ CAO 121.170 3.00 +EQO CAG CAZ CAP 121.170 3.00 +EQO CAO CAZ CAP 117.661 1.50 +EQO CAH CBA CAQ 121.972 3.00 +EQO CAH CBA CAU 120.900 1.67 +EQO CAQ CBA CAU 117.128 1.50 +EQO CAR CBB CAS 119.292 1.50 +EQO CAR CBB CAW 120.354 1.50 +EQO CAS CBB CAW 120.354 1.50 +EQO CAU CBC CAX 121.597 1.50 +EQO CAU CBC CBD 119.733 1.50 +EQO CAX CBC CBD 118.670 1.62 +EQO CAT CBD CBC 119.231 1.50 +EQO CAT CBD CBE 120.022 1.50 +EQO CBC CBD CBE 120.747 3.00 +EQO CAA CBE CAB 108.704 1.50 +EQO CAA CBE CAV 108.138 3.00 +EQO CAA CBE CBD 110.025 1.50 +EQO CAB CBE CAV 108.138 3.00 +EQO CAB CBE CBD 110.025 1.50 +EQO CAV CBE CBD 107.227 2.25 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -254,38 +315,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -EQO sp3_sp3_12 HAA CAA CBE CAB 60.000 10.0 3 -EQO const_sp2_sp2_9 CAJ CAK CAM CAY 0.000 5.0 2 -EQO const_21 CAJ CAL CAN CAY 0.000 10.0 2 -EQO const_14 CAK CAM CAY CAF 180.000 10.0 2 -EQO const_18 CAL CAN CAY CAF 180.000 10.0 2 -EQO const_25 CAZ CAO CAR CBB 0.000 10.0 2 -EQO const_66 CAR CAO CAZ CAG 180.000 10.0 2 -EQO const_37 CAZ CAP CAS CBB 0.000 10.0 2 -EQO const_42 CAS CAP CAZ CAG 180.000 10.0 2 -EQO const_45 CBA CAQ CAT CBD 0.000 10.0 2 -EQO const_70 CAT CAQ CBA CAH 180.000 10.0 2 -EQO const_30 CAO CAR CBB CAW 180.000 10.0 2 -EQO const_34 CAP CAS CBB CAW 180.000 10.0 2 -EQO const_49 CAQ CAT CBD CBC 0.000 10.0 2 -EQO sp3_sp3_21 HAB CAB CBE CAA 60.000 10.0 3 -EQO const_58 CBC CAU CBA CAH 180.000 10.0 2 -EQO const_54 CBA CAU CBC CAX 180.000 10.0 2 -EQO sp3_sp3_2 CAI CAV CBE CAA 60.000 10.0 3 -EQO sp2_sp2_21 OAC CAW CBB CAR 180.000 5.0 2 -EQO sp2_sp2_4 CAE CAX CBC CAU 0.000 5.0 2 -EQO const_sp2_sp2_1 CAU CBC CBD CAT 0.000 5.0 2 -EQO sp2_sp3_12 CAT CBD CBE CAA 60.000 10.0 6 -EQO other_tor_2 CAF CAE CAX CAI 90.000 10.0 1 -EQO other_tor_1 CAX CAE CAF CAY 180.000 10.0 1 -EQO other_tor_4 CAE CAF CAY CAM 90.000 10.0 1 -EQO sp2_sp2_9 CAH CAG CAZ CAO 180.000 5.0 2 -EQO sp2_sp2_5 CAZ CAG CAH CBA 180.000 5.0 2 -EQO sp2_sp2_13 CAG CAH CBA CAQ 180.000 5.0 2 -EQO sp2_sp3_1 CAX CAI CAV CBE 0.000 10.0 6 -EQO sp2_sp2_18 CAV CAI CAX CAE 180.000 5.0 2 -EQO const_sp2_sp2_5 CAL CAJ CAK CAM 0.000 5.0 2 -EQO const_61 CAK CAJ CAL CAN 0.000 10.0 2 +EQO sp3_sp3_1 HAA CAA CBE CAB 60.000 10.0 3 +EQO const_0 CAJ CAK CAM CAY 0.000 0.0 1 +EQO const_1 CAJ CAL CAN CAY 0.000 0.0 1 +EQO const_2 CAK CAM CAY CAF 180.000 0.0 1 +EQO const_3 CAL CAN CAY CAF 180.000 0.0 1 +EQO const_4 CAZ CAO CAR CBB 0.000 0.0 1 +EQO const_5 CAR CAO CAZ CAG 180.000 0.0 1 +EQO const_6 CAZ CAP CAS CBB 0.000 0.0 1 +EQO const_7 CAS CAP CAZ CAG 180.000 0.0 1 +EQO const_8 CBA CAQ CAT CBD 0.000 0.0 1 +EQO const_9 CAT CAQ CBA CAH 180.000 0.0 1 +EQO const_10 CAO CAR CBB CAW 180.000 0.0 1 +EQO const_11 CAP CAS CBB CAW 180.000 0.0 1 +EQO const_12 CAQ CAT CBD CBC 0.000 0.0 1 +EQO sp3_sp3_2 HAB CAB CBE CAA 60.000 10.0 3 +EQO const_13 CBC CAU CBA CAH 180.000 0.0 1 +EQO const_14 CBA CAU CBC CAX 180.000 0.0 1 +EQO sp3_sp3_3 CAI CAV CBE CAA 60.000 10.0 3 +EQO sp2_sp2_1 OAC CAW CBB CAR 180.000 5.0 2 +EQO sp2_sp2_2 CAE CAX CBC CAU 0.000 5.0 1 +EQO const_15 CAU CBC CBD CAT 0.000 0.0 1 +EQO sp2_sp3_1 CAT CBD CBE CAA 60.000 20.0 6 +EQO sp2_sp2_3 CAH CAG CAZ CAO 180.000 5.0 2 +EQO sp2_sp2_4 CAZ CAG CAH CBA 180.000 5.0 2 +EQO sp2_sp2_5 CAG CAH CBA CAQ 180.000 5.0 2 +EQO sp2_sp3_2 CAX CAI CAV CBE 0.000 20.0 6 +EQO sp2_sp2_6 CAV CAI CAX CAE 180.000 5.0 1 +EQO const_16 CAL CAJ CAK CAM 0.000 0.0 1 +EQO const_17 CAK CAJ CAL CAN 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -294,86 +353,119 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -EQO chir_1 CBE CBD CAV CAA both +EQO chir_1 CBE CBD CAV CAA both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -EQO plan-1 CAF 0.020 -EQO plan-1 CAJ 0.020 -EQO plan-1 CAK 0.020 -EQO plan-1 CAL 0.020 -EQO plan-1 CAM 0.020 -EQO plan-1 CAN 0.020 -EQO plan-1 CAY 0.020 -EQO plan-1 HAJ 0.020 -EQO plan-1 HAK 0.020 -EQO plan-1 HAL 0.020 -EQO plan-1 HAM 0.020 -EQO plan-1 HAN 0.020 -EQO plan-2 CAG 0.020 -EQO plan-2 CAO 0.020 -EQO plan-2 CAP 0.020 -EQO plan-2 CAR 0.020 -EQO plan-2 CAS 0.020 -EQO plan-2 CAW 0.020 -EQO plan-2 CAZ 0.020 -EQO plan-2 CBB 0.020 -EQO plan-2 HAO 0.020 -EQO plan-2 HAP 0.020 -EQO plan-2 HAR 0.020 -EQO plan-2 HAS 0.020 -EQO plan-3 CAH 0.020 -EQO plan-3 CAQ 0.020 -EQO plan-3 CAT 0.020 -EQO plan-3 CAU 0.020 -EQO plan-3 CAX 0.020 -EQO plan-3 CBA 0.020 -EQO plan-3 CBC 0.020 -EQO plan-3 CBD 0.020 -EQO plan-3 CBE 0.020 -EQO plan-3 HAQ 0.020 -EQO plan-3 HAT 0.020 -EQO plan-3 HAU 0.020 -EQO plan-4 CAG 0.020 -EQO plan-4 CAH 0.020 -EQO plan-4 CAZ 0.020 -EQO plan-4 HAG 0.020 -EQO plan-5 CAG 0.020 -EQO plan-5 CAH 0.020 -EQO plan-5 CBA 0.020 -EQO plan-5 HAH 0.020 -EQO plan-6 CAI 0.020 -EQO plan-6 CAV 0.020 -EQO plan-6 CAX 0.020 -EQO plan-6 HAI 0.020 -EQO plan-7 CAW 0.020 -EQO plan-7 CBB 0.020 -EQO plan-7 OAC 0.020 -EQO plan-7 OAD 0.020 -EQO plan-8 CAE 0.020 -EQO plan-8 CAI 0.020 -EQO plan-8 CAX 0.020 -EQO plan-8 CBC 0.020 +EQO plan-1 CAF 0.020 +EQO plan-1 CAJ 0.020 +EQO plan-1 CAK 0.020 +EQO plan-1 CAL 0.020 +EQO plan-1 CAM 0.020 +EQO plan-1 CAN 0.020 +EQO plan-1 CAY 0.020 +EQO plan-1 HAJ 0.020 +EQO plan-1 HAK 0.020 +EQO plan-1 HAL 0.020 +EQO plan-1 HAM 0.020 +EQO plan-1 HAN 0.020 +EQO plan-2 CAG 0.020 +EQO plan-2 CAO 0.020 +EQO plan-2 CAP 0.020 +EQO plan-2 CAR 0.020 +EQO plan-2 CAS 0.020 +EQO plan-2 CAW 0.020 +EQO plan-2 CAZ 0.020 +EQO plan-2 CBB 0.020 +EQO plan-2 HAO 0.020 +EQO plan-2 HAP 0.020 +EQO plan-2 HAR 0.020 +EQO plan-2 HAS 0.020 +EQO plan-3 CAH 0.020 +EQO plan-3 CAQ 0.020 +EQO plan-3 CAT 0.020 +EQO plan-3 CAU 0.020 +EQO plan-3 CAX 0.020 +EQO plan-3 CBA 0.020 +EQO plan-3 CBC 0.020 +EQO plan-3 CBD 0.020 +EQO plan-3 CBE 0.020 +EQO plan-3 HAQ 0.020 +EQO plan-3 HAT 0.020 +EQO plan-3 HAU 0.020 +EQO plan-4 CAG 0.020 +EQO plan-4 CAH 0.020 +EQO plan-4 CAZ 0.020 +EQO plan-4 HAG 0.020 +EQO plan-5 CAG 0.020 +EQO plan-5 CAH 0.020 +EQO plan-5 CBA 0.020 +EQO plan-5 HAH 0.020 +EQO plan-6 CAI 0.020 +EQO plan-6 CAV 0.020 +EQO plan-6 CAX 0.020 +EQO plan-6 HAI 0.020 +EQO plan-7 CAW 0.020 +EQO plan-7 CBB 0.020 +EQO plan-7 OAC 0.020 +EQO plan-7 OAD 0.020 +EQO plan-8 CAE 0.020 +EQO plan-8 CAI 0.020 +EQO plan-8 CAX 0.020 +EQO plan-8 CBC 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +EQO ring-1 CAJ YES +EQO ring-1 CAK YES +EQO ring-1 CAL YES +EQO ring-1 CAM YES +EQO ring-1 CAN YES +EQO ring-1 CAY YES +EQO ring-2 CAO YES +EQO ring-2 CAP YES +EQO ring-2 CAR YES +EQO ring-2 CAS YES +EQO ring-2 CAZ YES +EQO ring-2 CBB YES +EQO ring-3 CAQ YES +EQO ring-3 CAT YES +EQO ring-3 CAU YES +EQO ring-3 CBA YES +EQO ring-3 CBC YES +EQO ring-3 CBD YES +EQO ring-4 CAI NO +EQO ring-4 CAV NO +EQO ring-4 CAX NO +EQO ring-4 CBC NO +EQO ring-4 CBD NO +EQO ring-4 CBE NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -EQO SMILES_CANONICAL CACTVS 3.352 CC1(C)CC=C(C#Cc2ccccc2)c3cc(/C=C/c4ccc(cc4)C(O)=O)ccc13 -EQO SMILES CACTVS 3.352 CC1(C)CC=C(C#Cc2ccccc2)c3cc(C=Cc4ccc(cc4)C(O)=O)ccc13 -EQO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 CC1(CC=C(c2c1ccc(c2)/C=C/c3ccc(cc3)C(=O)O)C#Cc4ccccc4)C -EQO SMILES "OpenEye OEToolkits" 1.7.0 CC1(CC=C(c2c1ccc(c2)C=Cc3ccc(cc3)C(=O)O)C#Cc4ccccc4)C -EQO InChI InChI 1.03 InChI=1S/C29H24O2/c1-29(2)19-18-24(14-10-21-6-4-3-5-7-21)26-20-23(13-17-27(26)29)9-8-22-11-15-25(16-12-22)28(30)31/h3-9,11-13,15-18,20H,19H2,1-2H3,(H,30,31)/b9-8+ -EQO InChIKey InChI 1.03 YCADIXLLWMXYKW-CMDGGOBGSA-N +EQO SMILES_CANONICAL CACTVS 3.352 "CC1(C)CC=C(C#Cc2ccccc2)c3cc(/C=C/c4ccc(cc4)C(O)=O)ccc13" +EQO SMILES CACTVS 3.352 "CC1(C)CC=C(C#Cc2ccccc2)c3cc(C=Cc4ccc(cc4)C(O)=O)ccc13" +EQO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC1(CC=C(c2c1ccc(c2)/C=C/c3ccc(cc3)C(=O)O)C#Cc4ccccc4)C" +EQO SMILES "OpenEye OEToolkits" 1.7.0 "CC1(CC=C(c2c1ccc(c2)C=Cc3ccc(cc3)C(=O)O)C#Cc4ccccc4)C" +EQO InChI InChI 1.03 "InChI=1S/C29H24O2/c1-29(2)19-18-24(14-10-21-6-4-3-5-7-21)26-20-23(13-17-27(26)29)9-8-22-11-15-25(16-12-22)28(30)31/h3-9,11-13,15-18,20H,19H2,1-2H3,(H,30,31)/b9-8+" +EQO InChIKey InChI 1.03 YCADIXLLWMXYKW-CMDGGOBGSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -EQO acedrg 243 "dictionary generator" -EQO acedrg_database 11 "data source" -EQO rdkit 2017.03.2 "Chemoinformatics tool" -EQO refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +EQO acedrg 326 "dictionary generator" +EQO acedrg_database 12 "data source" +EQO rdkit 2023.03.3 "Chemoinformatics tool" +EQO servalcat 0.4.120 'optimization tool' diff --git a/e/ER4.cif b/e/ER4.cif index ee089ab80..f2d235222 100644 --- a/e/ER4.cif +++ b/e/ER4.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,152 +7,219 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ER4 ER4 (3R)-3-{[2-benzyl-6-(3-methoxypropoxy)pyridin-3-yl]ethynyl}-1-azabicyclo[2.2.2]octan-3-ol NON-POLYMER 60 30 . -# +ER4 ER4 "(3R)-3-{[2-benzyl-6-(3-methoxypropoxy)pyridin-3-yl]ethynyl}-1-azabicyclo[2.2.2]octan-3-ol" NON-POLYMER 60 30 . + data_comp_ER4 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ER4 CAQ C CH2 0 83.600 0.387 46.243 -ER4 CAO C CH2 0 84.134 1.830 46.113 -ER4 CBB C CH1 0 83.456 2.692 47.190 -ER4 CAP C CH2 0 83.852 2.106 48.554 -ER4 CAR C CH2 0 83.309 0.663 48.629 -ER4 NBC N NT 0 82.638 0.263 47.365 -ER4 CAT C CH2 0 81.484 1.157 47.116 -ER4 CBD C CT 0 81.918 2.635 47.039 -ER4 OAB O OH1 0 81.270 3.356 48.062 -ER4 CAD C CSP 0 81.514 3.236 45.744 -ER4 CAC C CSP 0 81.200 3.776 44.725 -ER4 CAY C CR6 0 80.774 4.361 43.479 -ER4 CAJ C CR16 0 81.202 5.645 43.144 -ER4 CAK C CR16 0 80.793 6.204 41.946 -ER4 CAZ C CR6 0 79.963 5.444 41.122 -ER4 OAW O O2 0 79.586 6.041 39.956 -ER4 CAN C CH2 0 78.845 5.280 38.980 -ER4 CAL C CH2 0 78.648 6.147 37.760 -ER4 CAM C CH2 0 77.773 5.501 36.701 -ER4 OAV O O2 0 77.652 6.375 35.595 -ER4 CAA C CH3 0 76.842 5.844 34.557 -ER4 NAU N NRD6 0 79.549 4.223 41.433 -ER4 CBA C CR6 0 79.931 3.660 42.594 -ER4 CAS C CH2 0 79.420 2.261 42.860 -ER4 CAX C CR6 0 80.262 1.211 42.160 -ER4 CAH C CR16 0 81.521 0.870 42.637 -ER4 CAF C CR16 0 82.297 -0.087 41.994 -ER4 CAE C CR16 0 81.822 -0.713 40.861 -ER4 CAG C CR16 0 80.577 -0.385 40.370 -ER4 CAI C CR16 0 79.804 0.572 41.015 -ER4 H1 H H 0 83.161 0.129 45.406 -ER4 H2 H H 0 84.352 -0.223 46.388 -ER4 H3 H H 0 85.108 1.839 46.247 -ER4 H4 H H 0 83.943 2.185 45.218 -ER4 H5 H H 0 83.757 3.634 47.119 -ER4 H6 H H 0 84.831 2.103 48.643 -ER4 H7 H H 0 83.476 2.650 49.281 -ER4 H8 H H 0 82.673 0.596 49.370 -ER4 H9 H H 0 84.049 0.049 48.813 -ER4 H11 H H 0 80.829 1.052 47.840 -ER4 H12 H H 0 81.052 0.901 46.271 -ER4 H13 H H 0 81.601 4.136 48.117 -ER4 H14 H H 0 81.763 6.131 43.722 -ER4 H15 H H 0 81.074 7.073 41.706 -ER4 H16 H H 0 77.976 5.016 39.345 -ER4 H17 H H 0 79.337 4.469 38.736 -ER4 H18 H H 0 79.526 6.343 37.365 -ER4 H19 H H 0 78.232 6.994 38.037 -ER4 H20 H H 0 76.884 5.312 37.072 -ER4 H21 H H 0 78.172 4.653 36.411 -ER4 H22 H H 0 76.796 6.481 33.826 -ER4 H23 H H 0 75.948 5.677 34.897 -ER4 H24 H H 0 77.228 5.012 34.238 -ER4 H25 H H 0 78.493 2.199 42.540 -ER4 H26 H H 0 79.412 2.087 43.826 -ER4 H27 H H 0 81.853 1.294 43.412 -ER4 H28 H H 0 83.149 -0.309 42.334 -ER4 H29 H H 0 82.348 -1.364 40.423 -ER4 H30 H H 0 80.248 -0.811 39.594 -ER4 H31 H H 0 78.952 0.792 40.673 +ER4 CAQ CAQ C CH2 0 83.570 0.304 46.231 +ER4 CAO CAO C CH2 0 84.171 1.733 46.047 +ER4 CBB CBB C CH1 0 83.567 2.650 47.136 +ER4 CAP CAP C CH2 0 83.988 2.113 48.522 +ER4 CAR CAR C CH2 0 83.386 0.682 48.686 +ER4 NBC NBC N N30 0 82.626 0.279 47.426 +ER4 CAT CAT C CH2 0 81.467 1.220 47.191 +ER4 CBD CBD C CT 0 81.997 2.691 47.027 +ER4 OAB OAB O OH1 0 81.382 3.583 47.951 +ER4 CAD CAD C CSP 0 81.570 3.284 45.736 +ER4 CAC CAC C CSP 0 81.218 3.762 44.700 +ER4 CAY CAY C CR6 0 80.778 4.334 43.454 +ER4 CAJ CAJ C CR16 0 81.164 5.633 43.121 +ER4 CAK CAK C CR16 0 80.742 6.178 41.929 +ER4 CAZ CAZ C CR6 0 79.941 5.394 41.108 +ER4 OAW OAW O O 0 79.551 5.979 39.940 +ER4 CAN CAN C CH2 0 78.725 5.245 39.005 +ER4 CAL CAL C CH2 0 78.476 6.119 37.796 +ER4 CAM CAM C CH2 0 77.601 5.452 36.752 +ER4 OAV OAV O O2 0 77.436 6.341 35.652 +ER4 CAA CAA C CH3 0 76.625 5.947 34.552 +ER4 NAU NAU N N20 0 79.573 4.162 41.420 +ER4 CBA CBA C CR6 0 79.975 3.619 42.583 +ER4 CAS CAS C CH2 0 79.477 2.209 42.794 +ER4 CAX CAX C CR6 0 80.370 1.180 42.130 +ER4 CAH CAH C CR16 0 81.441 0.617 42.807 +ER4 CAF CAF C CR16 0 82.259 -0.321 42.198 +ER4 CAE CAE C CR16 0 82.019 -0.708 40.902 +ER4 CAG CAG C CR16 0 80.965 -0.160 40.212 +ER4 CAI CAI C CR16 0 80.148 0.779 40.822 +ER4 H1 H1 H H 0 84.302 -0.346 46.369 +ER4 H2 H2 H H 0 83.082 0.043 45.412 +ER4 H3 H3 H H 0 83.957 2.076 45.156 +ER4 H4 H4 H H 0 85.147 1.701 46.135 +ER4 H5 H5 H H 0 83.905 3.575 47.019 +ER4 H6 H6 H H 0 83.649 2.703 49.225 +ER4 H7 H7 H H 0 84.966 2.080 48.593 +ER4 H8 H8 H H 0 84.114 0.036 48.858 +ER4 H9 H9 H H 0 82.777 0.668 49.464 +ER4 H11 H11 H H 0 80.846 1.180 47.953 +ER4 H12 H12 H H 0 80.974 0.945 46.384 +ER4 H13 H13 H H 0 81.399 3.326 48.760 +ER4 H14 H14 H H 0 81.709 6.136 43.704 +ER4 H15 H15 H H 0 80.995 7.056 41.688 +ER4 H16 H16 H H 0 79.182 4.416 38.736 +ER4 H17 H17 H H 0 77.872 5.005 39.434 +ER4 H18 H18 H H 0 78.041 6.949 38.089 +ER4 H19 H19 H H 0 79.339 6.347 37.386 +ER4 H20 H20 H H 0 78.022 4.617 36.446 +ER4 H21 H21 H H 0 76.724 5.233 37.142 +ER4 H22 H22 H H 0 76.619 6.653 33.890 +ER4 H23 H23 H H 0 75.717 5.790 34.854 +ER4 H24 H24 H H 0 76.984 5.140 34.152 +ER4 H25 H25 H H 0 79.419 2.023 43.754 +ER4 H26 H26 H H 0 78.570 2.135 42.427 +ER4 H27 H27 H H 0 81.612 0.877 43.698 +ER4 H28 H28 H H 0 82.982 -0.695 42.676 +ER4 H29 H29 H H 0 82.577 -1.347 40.487 +ER4 H30 H30 H H 0 80.797 -0.423 39.321 +ER4 H31 H31 H H 0 79.425 1.150 40.342 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ER4 CAQ C[6,6](C[6,6]C[3x6]HH)(N[3x6]C[6,6]2)(H)2{2|C<4>,5|H<1>} +ER4 CAO C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(H)2{1|C<2>,1|O<2>,2|C<4>,2|H<1>} +ER4 CBB C[3x6](C[6,6]C[6,6]CO)(C[6,6]C[6,6]HH)2(H){1|N<3>,6|H<1>} +ER4 CAP C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(H)2{1|C<2>,1|O<2>,2|C<4>,2|H<1>} +ER4 CAR C[6,6](C[6,6]C[3x6]HH)(N[3x6]C[6,6]2)(H)2{2|C<4>,5|H<1>} +ER4 NBC N[3x6](C[6,6]C[6,6]HH)3{1|C<2>,1|C<4>,1|O<2>,4|H<1>} +ER4 CAT C[6,6](C[6,6]C[3x6]CO)(N[3x6]C[6,6]2)(H)2{2|C<4>,5|H<1>} +ER4 CBD C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CC)(OH){2|C<4>,4|H<1>} +ER4 OAB O(C[6,6]C[3x6]C[6,6]C)(H) +ER4 CAD C(C[6,6]C[3x6]C[6,6]O)(CC[6a]) +ER4 CAC C(C[6a]C[6a]2)(CC[6,6]) +ER4 CAY C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(CC){1|C<3>,1|H<1>} +ER4 CAJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,1|O<2>} +ER4 CAK C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|C<2>,1|C<3>} +ER4 CAZ C[6a](C[6a]C[6a]H)(N[6a]C[6a])(OC){1|C<3>,1|C<4>,1|H<1>} +ER4 OAW O(C[6a]C[6a]N[6a])(CCHH) +ER4 CAN C(OC[6a])(CCHH)(H)2 +ER4 CAL C(CHHO)2(H)2 +ER4 CAM C(CCHH)(OC)(H)2 +ER4 OAV O(CCHH)(CH3) +ER4 CAA C(OC)(H)3 +ER4 NAU N[6a](C[6a]C[6a]C)(C[6a]C[6a]O){1|C<2>,1|C<3>,1|H<1>} +ER4 CBA C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CC[6a]HH){1|C<3>,1|H<1>,1|O<2>} +ER4 CAS C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(H)2 +ER4 CAX C[6a](C[6a]C[6a]H)2(CC[6a]HH){1|C<3>,2|H<1>} +ER4 CAH C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +ER4 CAF C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +ER4 CAE C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ER4 CAG C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +ER4 CAI C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +ER4 H1 H(C[6,6]C[6,6]N[3x6]H) +ER4 H2 H(C[6,6]C[6,6]N[3x6]H) +ER4 H3 H(C[6,6]C[3x6]C[6,6]H) +ER4 H4 H(C[6,6]C[3x6]C[6,6]H) +ER4 H5 H(C[3x6]C[6,6]3) +ER4 H6 H(C[6,6]C[3x6]C[6,6]H) +ER4 H7 H(C[6,6]C[3x6]C[6,6]H) +ER4 H8 H(C[6,6]C[6,6]N[3x6]H) +ER4 H9 H(C[6,6]C[6,6]N[3x6]H) +ER4 H11 H(C[6,6]C[6,6]N[3x6]H) +ER4 H12 H(C[6,6]C[6,6]N[3x6]H) +ER4 H13 H(OC[6,6]) +ER4 H14 H(C[6a]C[6a]2) +ER4 H15 H(C[6a]C[6a]2) +ER4 H16 H(CCHO) +ER4 H17 H(CCHO) +ER4 H18 H(CCCH) +ER4 H19 H(CCCH) +ER4 H20 H(CCHO) +ER4 H21 H(CCHO) +ER4 H22 H(CHHO) +ER4 H23 H(CHHO) +ER4 H24 H(CHHO) +ER4 H25 H(CC[6a]2H) +ER4 H26 H(CC[6a]2H) +ER4 H27 H(C[6a]C[6a]2) +ER4 H28 H(C[6a]C[6a]2) +ER4 H29 H(C[6a]C[6a]2) +ER4 H30 H(C[6a]C[6a]2) +ER4 H31 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ER4 OAV CAA SINGLE n 1.415 0.0200 1.415 0.0200 -ER4 CAM OAV SINGLE n 1.412 0.0177 1.412 0.0177 -ER4 CAL CAM SINGLE n 1.518 0.0115 1.518 0.0115 -ER4 CAN CAL SINGLE n 1.509 0.0115 1.509 0.0115 -ER4 OAW CAN SINGLE n 1.440 0.0100 1.440 0.0100 -ER4 CAZ OAW SINGLE n 1.359 0.0100 1.359 0.0100 -ER4 CAE CAG DOUBLE y 1.374 0.0127 1.374 0.0127 -ER4 CAG CAI SINGLE y 1.386 0.0100 1.386 0.0100 -ER4 CAF CAE SINGLE y 1.374 0.0127 1.374 0.0127 -ER4 CAZ NAU DOUBLE y 1.320 0.0100 1.320 0.0100 -ER4 CAK CAZ SINGLE y 1.390 0.0126 1.390 0.0126 -ER4 CAX CAI DOUBLE y 1.385 0.0100 1.385 0.0100 -ER4 NAU CBA SINGLE y 1.340 0.0100 1.340 0.0100 -ER4 CAH CAF DOUBLE y 1.386 0.0100 1.386 0.0100 -ER4 CAX CAH SINGLE y 1.385 0.0100 1.385 0.0100 -ER4 CAS CAX SINGLE n 1.517 0.0100 1.517 0.0100 -ER4 CAJ CAK DOUBLE y 1.381 0.0100 1.381 0.0100 -ER4 CBA CAS SINGLE n 1.510 0.0100 1.510 0.0100 -ER4 CAY CBA DOUBLE y 1.376 0.0200 1.376 0.0200 -ER4 CAY CAJ SINGLE y 1.392 0.0100 1.392 0.0100 -ER4 CAC CAY SINGLE n 1.439 0.0120 1.439 0.0120 -ER4 CAD CAC TRIPLE n 1.195 0.0100 1.195 0.0100 -ER4 CAQ CAO SINGLE n 1.540 0.0100 1.540 0.0100 -ER4 CAQ NBC SINGLE n 1.475 0.0138 1.475 0.0138 -ER4 CAO CBB SINGLE n 1.532 0.0107 1.532 0.0107 -ER4 CBD CAD SINGLE n 1.481 0.0100 1.481 0.0100 -ER4 NBC CAT SINGLE n 1.468 0.0152 1.468 0.0152 -ER4 CAR NBC SINGLE n 1.475 0.0138 1.475 0.0138 -ER4 CAT CBD SINGLE n 1.523 0.0171 1.523 0.0171 -ER4 CBB CBD SINGLE n 1.533 0.0142 1.533 0.0142 -ER4 CBD OAB SINGLE n 1.404 0.0161 1.404 0.0161 -ER4 CBB CAP SINGLE n 1.532 0.0107 1.532 0.0107 -ER4 CAP CAR SINGLE n 1.540 0.0100 1.540 0.0100 -ER4 CAQ H1 SINGLE n 1.089 0.0100 0.979 0.0102 -ER4 CAQ H2 SINGLE n 1.089 0.0100 0.979 0.0102 -ER4 CAO H3 SINGLE n 1.089 0.0100 0.983 0.0199 -ER4 CAO H4 SINGLE n 1.089 0.0100 0.983 0.0199 -ER4 CBB H5 SINGLE n 1.089 0.0100 0.991 0.0165 -ER4 CAP H6 SINGLE n 1.089 0.0100 0.983 0.0199 -ER4 CAP H7 SINGLE n 1.089 0.0100 0.983 0.0199 -ER4 CAR H8 SINGLE n 1.089 0.0100 0.979 0.0102 -ER4 CAR H9 SINGLE n 1.089 0.0100 0.979 0.0102 -ER4 CAT H11 SINGLE n 1.089 0.0100 0.982 0.0140 -ER4 CAT H12 SINGLE n 1.089 0.0100 0.982 0.0140 -ER4 OAB H13 SINGLE n 0.970 0.0120 0.848 0.0200 -ER4 CAJ H14 SINGLE n 1.082 0.0130 0.941 0.0168 -ER4 CAK H15 SINGLE n 1.082 0.0130 0.945 0.0196 -ER4 CAN H16 SINGLE n 1.089 0.0100 0.979 0.0131 -ER4 CAN H17 SINGLE n 1.089 0.0100 0.979 0.0131 -ER4 CAL H18 SINGLE n 1.089 0.0100 0.983 0.0175 -ER4 CAL H19 SINGLE n 1.089 0.0100 0.983 0.0175 -ER4 CAM H20 SINGLE n 1.089 0.0100 0.981 0.0174 -ER4 CAM H21 SINGLE n 1.089 0.0100 0.981 0.0174 -ER4 CAA H22 SINGLE n 1.089 0.0100 0.971 0.0146 -ER4 CAA H23 SINGLE n 1.089 0.0100 0.971 0.0146 -ER4 CAA H24 SINGLE n 1.089 0.0100 0.971 0.0146 -ER4 CAS H25 SINGLE n 1.089 0.0100 0.983 0.0145 -ER4 CAS H26 SINGLE n 1.089 0.0100 0.983 0.0145 -ER4 CAH H27 SINGLE n 1.082 0.0130 0.944 0.0174 -ER4 CAF H28 SINGLE n 1.082 0.0130 0.944 0.0175 -ER4 CAE H29 SINGLE n 1.082 0.0130 0.944 0.0161 -ER4 CAG H30 SINGLE n 1.082 0.0130 0.944 0.0175 -ER4 CAI H31 SINGLE n 1.082 0.0130 0.944 0.0174 +ER4 OAV CAA SINGLE n 1.413 0.0146 1.413 0.0146 +ER4 CAM OAV SINGLE n 1.407 0.0200 1.407 0.0200 +ER4 CAL CAM SINGLE n 1.513 0.0111 1.513 0.0111 +ER4 CAN CAL SINGLE n 1.504 0.0189 1.504 0.0189 +ER4 OAW CAN SINGLE n 1.441 0.0127 1.441 0.0127 +ER4 CAZ OAW SINGLE n 1.357 0.0100 1.357 0.0100 +ER4 CAE CAG DOUBLE y 1.375 0.0155 1.375 0.0155 +ER4 CAG CAI SINGLE y 1.386 0.0131 1.386 0.0131 +ER4 CAF CAE SINGLE y 1.375 0.0155 1.375 0.0155 +ER4 CAZ NAU DOUBLE y 1.319 0.0100 1.319 0.0100 +ER4 CAK CAZ SINGLE y 1.389 0.0100 1.389 0.0100 +ER4 CAX CAI DOUBLE y 1.385 0.0100 1.385 0.0100 +ER4 NAU CBA SINGLE y 1.343 0.0123 1.343 0.0123 +ER4 CAH CAF DOUBLE y 1.386 0.0131 1.386 0.0131 +ER4 CAX CAH SINGLE y 1.385 0.0100 1.385 0.0100 +ER4 CAS CAX SINGLE n 1.514 0.0100 1.514 0.0100 +ER4 CAJ CAK DOUBLE y 1.378 0.0100 1.378 0.0100 +ER4 CBA CAS SINGLE n 1.508 0.0100 1.508 0.0100 +ER4 CAY CBA DOUBLE y 1.378 0.0200 1.378 0.0200 +ER4 CAY CAJ SINGLE y 1.397 0.0113 1.397 0.0113 +ER4 CAC CAY SINGLE n 1.439 0.0100 1.439 0.0100 +ER4 CAD CAC TRIPLE n 1.195 0.0153 1.195 0.0153 +ER4 CAQ CAO SINGLE n 1.537 0.0171 1.537 0.0171 +ER4 CAQ NBC SINGLE n 1.483 0.0198 1.483 0.0198 +ER4 CAO CBB SINGLE n 1.529 0.0117 1.529 0.0117 +ER4 CBD CAD SINGLE n 1.481 0.0100 1.481 0.0100 +ER4 NBC CAT SINGLE n 1.469 0.0199 1.469 0.0199 +ER4 CAR NBC SINGLE n 1.483 0.0198 1.483 0.0198 +ER4 CAT CBD SINGLE n 1.533 0.0200 1.533 0.0200 +ER4 CBB CBD SINGLE n 1.536 0.0157 1.536 0.0157 +ER4 CBD OAB SINGLE n 1.409 0.0192 1.409 0.0192 +ER4 CBB CAP SINGLE n 1.529 0.0117 1.529 0.0117 +ER4 CAP CAR SINGLE n 1.537 0.0171 1.537 0.0171 +ER4 CAQ H1 SINGLE n 1.092 0.0100 0.988 0.0100 +ER4 CAQ H2 SINGLE n 1.092 0.0100 0.988 0.0100 +ER4 CAO H3 SINGLE n 1.092 0.0100 0.979 0.0186 +ER4 CAO H4 SINGLE n 1.092 0.0100 0.979 0.0186 +ER4 CBB H5 SINGLE n 1.092 0.0100 0.992 0.0178 +ER4 CAP H6 SINGLE n 1.092 0.0100 0.979 0.0186 +ER4 CAP H7 SINGLE n 1.092 0.0100 0.979 0.0186 +ER4 CAR H8 SINGLE n 1.092 0.0100 0.988 0.0100 +ER4 CAR H9 SINGLE n 1.092 0.0100 0.988 0.0100 +ER4 CAT H11 SINGLE n 1.092 0.0100 0.982 0.0177 +ER4 CAT H12 SINGLE n 1.092 0.0100 0.982 0.0177 +ER4 OAB H13 SINGLE n 0.972 0.0180 0.846 0.0200 +ER4 CAJ H14 SINGLE n 1.085 0.0150 0.943 0.0163 +ER4 CAK H15 SINGLE n 1.085 0.0150 0.945 0.0194 +ER4 CAN H16 SINGLE n 1.092 0.0100 0.983 0.0200 +ER4 CAN H17 SINGLE n 1.092 0.0100 0.983 0.0200 +ER4 CAL H18 SINGLE n 1.092 0.0100 0.982 0.0161 +ER4 CAL H19 SINGLE n 1.092 0.0100 0.982 0.0161 +ER4 CAM H20 SINGLE n 1.092 0.0100 0.983 0.0114 +ER4 CAM H21 SINGLE n 1.092 0.0100 0.983 0.0114 +ER4 CAA H22 SINGLE n 1.092 0.0100 0.968 0.0164 +ER4 CAA H23 SINGLE n 1.092 0.0100 0.968 0.0164 +ER4 CAA H24 SINGLE n 1.092 0.0100 0.968 0.0164 +ER4 CAS H25 SINGLE n 1.092 0.0100 0.980 0.0101 +ER4 CAS H26 SINGLE n 1.092 0.0100 0.980 0.0101 +ER4 CAH H27 SINGLE n 1.085 0.0150 0.944 0.0143 +ER4 CAF H28 SINGLE n 1.085 0.0150 0.944 0.0180 +ER4 CAE H29 SINGLE n 1.085 0.0150 0.944 0.0170 +ER4 CAG H30 SINGLE n 1.085 0.0150 0.944 0.0180 +ER4 CAI H31 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -161,120 +227,121 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ER4 CAO CAQ NBC 110.553 3.00 -ER4 CAO CAQ H1 109.367 1.50 -ER4 CAO CAQ H2 109.367 1.50 -ER4 NBC CAQ H1 109.604 1.50 -ER4 NBC CAQ H2 109.604 1.50 -ER4 H1 CAQ H2 107.990 1.50 -ER4 CAQ CAO CBB 108.062 1.50 -ER4 CAQ CAO H3 110.069 1.50 -ER4 CAQ CAO H4 110.069 1.50 -ER4 CBB CAO H3 109.837 1.50 -ER4 CBB CAO H4 109.837 1.50 -ER4 H3 CAO H4 108.463 1.50 -ER4 CAO CBB CBD 109.308 1.50 -ER4 CAO CBB CAP 108.677 1.50 -ER4 CAO CBB H5 110.188 1.50 -ER4 CBD CBB CAP 109.308 1.50 -ER4 CBD CBB H5 108.729 2.25 -ER4 CAP CBB H5 110.188 1.50 -ER4 CBB CAP CAR 108.062 1.50 -ER4 CBB CAP H6 109.837 1.50 -ER4 CBB CAP H7 109.837 1.50 -ER4 CAR CAP H6 110.069 1.50 -ER4 CAR CAP H7 110.069 1.50 -ER4 H6 CAP H7 108.463 1.50 -ER4 NBC CAR CAP 110.553 3.00 -ER4 NBC CAR H8 109.604 1.50 -ER4 NBC CAR H9 109.604 1.50 -ER4 CAP CAR H8 109.367 1.50 -ER4 CAP CAR H9 109.367 1.50 -ER4 H8 CAR H9 107.990 1.50 -ER4 CAQ NBC CAT 108.632 1.50 -ER4 CAQ NBC CAR 108.632 1.50 -ER4 CAT NBC CAR 108.632 1.50 -ER4 NBC CAT CBD 110.807 1.50 -ER4 NBC CAT H11 109.341 1.50 -ER4 NBC CAT H12 109.341 1.50 -ER4 CBD CAT H11 108.380 1.95 -ER4 CBD CAT H12 108.380 1.95 -ER4 H11 CAT H12 108.278 1.50 -ER4 CAD CBD CAT 110.045 1.50 -ER4 CAD CBD CBB 108.996 1.50 -ER4 CAD CBD OAB 108.982 2.23 -ER4 CAT CBD CBB 109.121 1.55 -ER4 CAT CBD OAB 108.706 2.83 -ER4 CBB CBD OAB 110.777 2.46 -ER4 CBD OAB H13 109.287 1.50 -ER4 CAC CAD CBD 176.979 1.84 -ER4 CAY CAC CAD 176.938 2.05 -ER4 CBA CAY CAJ 120.177 1.50 -ER4 CBA CAY CAC 119.761 1.50 -ER4 CAJ CAY CAC 120.062 1.50 -ER4 CAK CAJ CAY 119.652 1.50 -ER4 CAK CAJ H14 119.773 1.50 -ER4 CAY CAJ H14 120.575 1.50 -ER4 CAZ CAK CAJ 118.216 1.50 -ER4 CAZ CAK H15 121.694 1.50 -ER4 CAJ CAK H15 120.090 1.88 -ER4 OAW CAZ NAU 118.086 2.62 -ER4 OAW CAZ CAK 118.211 3.00 -ER4 NAU CAZ CAK 123.703 1.50 -ER4 CAN OAW CAZ 117.327 1.50 -ER4 CAL CAN OAW 108.230 2.17 -ER4 CAL CAN H16 110.171 1.50 -ER4 CAL CAN H17 110.171 1.50 -ER4 OAW CAN H16 110.204 1.50 -ER4 OAW CAN H17 110.204 1.50 -ER4 H16 CAN H17 108.474 1.50 -ER4 CAM CAL CAN 113.392 1.50 -ER4 CAM CAL H18 108.567 1.50 -ER4 CAM CAL H19 108.567 1.50 -ER4 CAN CAL H18 108.820 1.50 -ER4 CAN CAL H19 108.820 1.50 -ER4 H18 CAL H19 108.411 3.00 -ER4 OAV CAM CAL 109.601 2.19 -ER4 OAV CAM H20 109.765 1.50 -ER4 OAV CAM H21 109.765 1.50 -ER4 CAL CAM H20 110.052 1.50 -ER4 CAL CAM H21 110.052 1.50 -ER4 H20 CAM H21 108.375 1.50 -ER4 CAA OAV CAM 112.458 1.50 -ER4 OAV CAA H22 109.470 1.50 -ER4 OAV CAA H23 109.470 1.50 -ER4 OAV CAA H24 109.470 1.50 -ER4 H22 CAA H23 109.532 1.53 -ER4 H22 CAA H24 109.532 1.53 -ER4 H23 CAA H24 109.532 1.53 -ER4 CAZ NAU CBA 118.038 1.50 -ER4 NAU CBA CAS 117.731 1.50 -ER4 NAU CBA CAY 120.214 1.50 -ER4 CAS CBA CAY 122.056 1.56 -ER4 CAX CAS CBA 112.406 3.00 -ER4 CAX CAS H25 108.985 1.50 -ER4 CAX CAS H26 108.985 1.50 -ER4 CBA CAS H25 108.530 1.50 -ER4 CBA CAS H26 108.530 1.50 -ER4 H25 CAS H26 107.504 1.50 -ER4 CAI CAX CAH 117.755 1.50 -ER4 CAI CAX CAS 121.122 1.50 -ER4 CAH CAX CAS 121.122 1.50 -ER4 CAF CAH CAX 120.989 1.50 -ER4 CAF CAH H27 119.662 1.50 -ER4 CAX CAH H27 119.349 1.50 -ER4 CAE CAF CAH 120.183 1.50 -ER4 CAE CAF H28 119.954 1.50 -ER4 CAH CAF H28 119.863 1.50 -ER4 CAG CAE CAF 119.900 1.50 -ER4 CAG CAE H29 120.050 1.50 -ER4 CAF CAE H29 120.050 1.50 -ER4 CAE CAG CAI 120.183 1.50 -ER4 CAE CAG H30 119.954 1.50 -ER4 CAI CAG H30 119.863 1.50 -ER4 CAG CAI CAX 120.989 1.50 -ER4 CAG CAI H31 119.662 1.50 -ER4 CAX CAI H31 119.349 1.50 +ER4 CAO CAQ NBC 111.290 2.54 +ER4 CAO CAQ H1 109.347 1.50 +ER4 CAO CAQ H2 109.347 1.50 +ER4 NBC CAQ H1 109.385 1.50 +ER4 NBC CAQ H2 109.385 1.50 +ER4 H1 CAQ H2 108.021 1.50 +ER4 CAQ CAO CBB 108.088 1.50 +ER4 CAQ CAO H3 109.992 1.50 +ER4 CAQ CAO H4 109.992 1.50 +ER4 CBB CAO H3 109.837 1.50 +ER4 CBB CAO H4 109.837 1.50 +ER4 H3 CAO H4 108.328 1.50 +ER4 CAO CBB CBD 109.265 1.62 +ER4 CAO CBB CAP 108.644 1.50 +ER4 CAO CBB H5 110.179 1.50 +ER4 CBD CBB CAP 109.265 1.62 +ER4 CBD CBB H5 109.188 2.48 +ER4 CAP CBB H5 110.179 1.50 +ER4 CBB CAP CAR 108.088 1.50 +ER4 CBB CAP H6 109.837 1.50 +ER4 CBB CAP H7 109.837 1.50 +ER4 CAR CAP H6 109.992 1.50 +ER4 CAR CAP H7 109.992 1.50 +ER4 H6 CAP H7 108.328 1.50 +ER4 NBC CAR CAP 111.290 2.54 +ER4 NBC CAR H8 109.385 1.50 +ER4 NBC CAR H9 109.385 1.50 +ER4 CAP CAR H8 109.347 1.50 +ER4 CAP CAR H9 109.347 1.50 +ER4 H8 CAR H9 108.021 1.50 +ER4 CAQ NBC CAT 108.754 1.80 +ER4 CAQ NBC CAR 108.723 1.50 +ER4 CAT NBC CAR 108.754 1.80 +ER4 NBC CAT CBD 110.518 2.08 +ER4 NBC CAT H11 109.450 1.50 +ER4 NBC CAT H12 109.450 1.50 +ER4 CBD CAT H11 108.525 3.00 +ER4 CBD CAT H12 108.525 3.00 +ER4 H11 CAT H12 108.229 1.50 +ER4 CAD CBD CAT 110.563 3.00 +ER4 CAD CBD CBB 109.859 3.00 +ER4 CAD CBD OAB 108.930 3.00 +ER4 CAT CBD CBB 109.167 2.56 +ER4 CAT CBD OAB 108.803 3.00 +ER4 CBB CBD OAB 110.580 3.00 +ER4 CBD OAB H13 108.905 3.00 +ER4 CAC CAD CBD 180.000 3.00 +ER4 CAY CAC CAD 180.000 3.00 +ER4 CBA CAY CAJ 120.272 1.50 +ER4 CBA CAY CAC 119.739 2.34 +ER4 CAJ CAY CAC 119.989 1.67 +ER4 CAK CAJ CAY 119.809 1.50 +ER4 CAK CAJ H14 119.698 2.55 +ER4 CAY CAJ H14 120.493 1.50 +ER4 CAZ CAK CAJ 117.523 1.50 +ER4 CAZ CAK H15 121.871 1.50 +ER4 CAJ CAK H15 120.606 3.00 +ER4 OAW CAZ NAU 119.241 3.00 +ER4 OAW CAZ CAK 117.087 1.50 +ER4 NAU CAZ CAK 123.673 1.50 +ER4 CAN OAW CAZ 117.442 1.50 +ER4 CAL CAN OAW 108.326 3.00 +ER4 CAL CAN H16 110.249 1.50 +ER4 CAL CAN H17 110.249 1.50 +ER4 OAW CAN H16 109.904 1.50 +ER4 OAW CAN H17 109.904 1.50 +ER4 H16 CAN H17 108.429 1.50 +ER4 CAM CAL CAN 111.978 1.50 +ER4 CAM CAL H18 108.768 1.50 +ER4 CAM CAL H19 108.768 1.50 +ER4 CAN CAL H18 108.812 1.79 +ER4 CAN CAL H19 108.812 1.79 +ER4 H18 CAL H19 108.544 3.00 +ER4 OAV CAM CAL 109.992 3.00 +ER4 OAV CAM H20 109.454 3.00 +ER4 OAV CAM H21 109.454 3.00 +ER4 CAL CAM H20 110.019 1.50 +ER4 CAL CAM H21 110.019 1.50 +ER4 H20 CAM H21 108.496 1.95 +ER4 CAA OAV CAM 111.928 3.00 +ER4 OAV CAA H22 109.428 1.50 +ER4 OAV CAA H23 109.428 1.50 +ER4 OAV CAA H24 109.428 1.50 +ER4 H22 CAA H23 109.526 2.98 +ER4 H22 CAA H24 109.526 2.98 +ER4 H23 CAA H24 109.526 2.98 +ER4 CAZ NAU CBA 118.027 1.50 +ER4 NAU CBA CAS 115.915 2.49 +ER4 NAU CBA CAY 120.696 1.50 +ER4 CAS CBA CAY 123.389 3.00 +ER4 CAX CAS CBA 112.249 3.00 +ER4 CAX CAS H25 109.020 1.50 +ER4 CAX CAS H26 109.020 1.50 +ER4 CBA CAS H25 108.603 1.50 +ER4 CBA CAS H26 108.603 1.50 +ER4 H25 CAS H26 107.509 1.50 +ER4 CAI CAX CAH 117.795 1.50 +ER4 CAI CAX CAS 121.103 1.50 +ER4 CAH CAX CAS 121.103 1.50 +ER4 CAF CAH CAX 120.926 1.50 +ER4 CAF CAH H27 119.703 1.50 +ER4 CAX CAH H27 119.372 1.50 +ER4 CAE CAF CAH 120.221 1.50 +ER4 CAE CAF H28 119.945 1.50 +ER4 CAH CAF H28 119.835 1.50 +ER4 CAG CAE CAF 119.913 1.50 +ER4 CAG CAE H29 120.044 1.50 +ER4 CAF CAE H29 120.044 1.50 +ER4 CAE CAG CAI 120.221 1.50 +ER4 CAE CAG H30 119.945 1.50 +ER4 CAI CAG H30 119.835 1.50 +ER4 CAG CAI CAX 120.926 1.50 +ER4 CAG CAI H31 119.703 1.50 +ER4 CAX CAI H31 119.372 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -285,38 +352,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ER4 sp3_sp3_1 CBB CAO CAQ NBC 60.000 10.0 3 -ER4 sp3_sp3_94 CAO CAQ NBC CAT 180.000 10.0 3 -ER4 other_tor_1 CAD CAC CAY CBA 90.000 10.0 1 -ER4 const_42 CAK CAJ CAY CAC 180.000 10.0 2 -ER4 const_24 CAC CAY CBA CAS 0.000 10.0 2 -ER4 const_33 CAY CAJ CAK CAZ 0.000 10.0 2 -ER4 const_30 CAJ CAK CAZ OAW 180.000 10.0 2 -ER4 sp2_sp2_1 NAU CAZ OAW CAN 180.000 5.0 2 -ER4 const_28 OAW CAZ NAU CBA 180.000 10.0 2 -ER4 sp3_sp3_91 CAL CAN OAW CAZ 180.000 10.0 3 -ER4 sp3_sp3_82 CAM CAL CAN OAW 180.000 10.0 3 -ER4 sp3_sp3_73 CAN CAL CAM OAV 180.000 10.0 3 -ER4 sp3_sp3_70 CAL CAM OAV CAA 180.000 10.0 3 -ER4 sp3_sp3_67 H22 CAA OAV CAM 180.000 10.0 3 -ER4 sp3_sp3_10 CAQ CAO CBB CBD -60.000 10.0 3 -ER4 const_26 CAS CBA NAU CAZ 180.000 10.0 2 -ER4 sp2_sp3_8 NAU CBA CAS CAX -90.000 10.0 6 -ER4 sp2_sp3_2 CAI CAX CAS CBA -90.000 10.0 6 -ER4 const_38 CAF CAH CAX CAS 180.000 10.0 2 -ER4 const_sp2_sp2_2 CAG CAI CAX CAS 180.000 5.0 2 -ER4 const_17 CAE CAF CAH CAX 0.000 10.0 2 -ER4 const_13 CAG CAE CAF CAH 0.000 10.0 2 -ER4 const_sp2_sp2_9 CAF CAE CAG CAI 0.000 5.0 2 -ER4 const_sp2_sp2_5 CAE CAG CAI CAX 0.000 5.0 2 -ER4 sp3_sp3_19 CAR CAP CBB CAO 60.000 10.0 3 -ER4 sp3_sp3_44 CAO CBB CBD CAD 180.000 10.0 3 -ER4 sp3_sp3_28 CBB CAP CAR NBC -60.000 10.0 3 -ER4 sp3_sp3_37 CAP CAR NBC CAQ 60.000 10.0 3 -ER4 sp3_sp3_61 CBD CAT NBC CAQ 60.000 10.0 3 -ER4 sp3_sp3_53 NBC CAT CBD CAD 60.000 10.0 3 -ER4 sp3_sp3_100 CAD CBD OAB H13 180.000 10.0 3 -ER4 other_tor_3 CAY CAC CAD CBD 180.000 10.0 1 +ER4 sp3_sp3_1 CBB CAO CAQ NBC 60.000 10.0 3 +ER4 sp3_sp3_2 CAO CAQ NBC CAT 180.000 10.0 3 +ER4 const_0 CAK CAJ CAY CAC 180.000 0.0 1 +ER4 const_1 CAC CAY CBA CAS 0.000 0.0 1 +ER4 const_2 CAY CAJ CAK CAZ 0.000 0.0 1 +ER4 const_3 CAJ CAK CAZ OAW 180.000 0.0 1 +ER4 sp2_sp2_1 NAU CAZ OAW CAN 180.000 5.0 2 +ER4 const_4 OAW CAZ NAU CBA 180.000 0.0 1 +ER4 sp2_sp3_1 CAL CAN OAW CAZ 180.000 20.0 3 +ER4 sp3_sp3_3 CAM CAL CAN OAW 180.000 10.0 3 +ER4 sp3_sp3_4 CAN CAL CAM OAV 180.000 10.0 3 +ER4 sp3_sp3_5 CAL CAM OAV CAA 180.000 10.0 3 +ER4 sp3_sp3_6 H22 CAA OAV CAM 180.000 10.0 3 +ER4 sp3_sp3_7 CAQ CAO CBB CBD -60.000 10.0 3 +ER4 const_5 CAS CBA NAU CAZ 180.000 0.0 1 +ER4 sp2_sp3_2 NAU CBA CAS CAX -90.000 20.0 6 +ER4 sp2_sp3_3 CAI CAX CAS CBA -90.000 20.0 6 +ER4 const_6 CAF CAH CAX CAS 180.000 0.0 1 +ER4 const_7 CAG CAI CAX CAS 180.000 0.0 1 +ER4 const_8 CAE CAF CAH CAX 0.000 0.0 1 +ER4 const_9 CAG CAE CAF CAH 0.000 0.0 1 +ER4 const_10 CAF CAE CAG CAI 0.000 0.0 1 +ER4 const_11 CAE CAG CAI CAX 0.000 0.0 1 +ER4 sp3_sp3_8 CAR CAP CBB CAO 60.000 10.0 3 +ER4 sp3_sp3_9 CAO CBB CBD CAD 180.000 10.0 3 +ER4 sp3_sp3_10 CBB CAP CAR NBC -60.000 10.0 3 +ER4 sp3_sp3_11 CAP CAR NBC CAQ 60.000 10.0 3 +ER4 sp3_sp3_12 CBD CAT NBC CAQ 60.000 10.0 3 +ER4 sp3_sp3_13 NBC CAT CBD CAD 60.000 10.0 3 +ER4 sp3_sp3_14 CAD CBD OAB H13 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -325,56 +391,95 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -ER4 chir_1 CBB CBD CAO CAP both -ER4 chir_2 NBC CAT CAQ CAR both -ER4 chir_3 CBD OAB CAT CAD negative +ER4 chir_1 CBD OAB CAT CAD negative +ER4 chir_2 CBB CBD CAO CAP both +ER4 chir_3 NBC CAT CAQ CAR both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ER4 plan-1 CAC 0.020 -ER4 plan-1 CAJ 0.020 -ER4 plan-1 CAK 0.020 -ER4 plan-1 CAS 0.020 -ER4 plan-1 CAY 0.020 -ER4 plan-1 CAZ 0.020 -ER4 plan-1 CBA 0.020 -ER4 plan-1 H14 0.020 -ER4 plan-1 H15 0.020 -ER4 plan-1 NAU 0.020 -ER4 plan-1 OAW 0.020 -ER4 plan-2 CAE 0.020 -ER4 plan-2 CAF 0.020 -ER4 plan-2 CAG 0.020 -ER4 plan-2 CAH 0.020 -ER4 plan-2 CAI 0.020 -ER4 plan-2 CAS 0.020 -ER4 plan-2 CAX 0.020 -ER4 plan-2 H27 0.020 -ER4 plan-2 H28 0.020 -ER4 plan-2 H29 0.020 -ER4 plan-2 H30 0.020 -ER4 plan-2 H31 0.020 +ER4 plan-1 CAC 0.020 +ER4 plan-1 CAJ 0.020 +ER4 plan-1 CAK 0.020 +ER4 plan-1 CAS 0.020 +ER4 plan-1 CAY 0.020 +ER4 plan-1 CAZ 0.020 +ER4 plan-1 CBA 0.020 +ER4 plan-1 H14 0.020 +ER4 plan-1 H15 0.020 +ER4 plan-1 NAU 0.020 +ER4 plan-1 OAW 0.020 +ER4 plan-2 CAE 0.020 +ER4 plan-2 CAF 0.020 +ER4 plan-2 CAG 0.020 +ER4 plan-2 CAH 0.020 +ER4 plan-2 CAI 0.020 +ER4 plan-2 CAS 0.020 +ER4 plan-2 CAX 0.020 +ER4 plan-2 H27 0.020 +ER4 plan-2 H28 0.020 +ER4 plan-2 H29 0.020 +ER4 plan-2 H30 0.020 +ER4 plan-2 H31 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ER4 ring-1 CAQ NO +ER4 ring-1 CAO NO +ER4 ring-1 CBB NO +ER4 ring-1 CAP NO +ER4 ring-1 CAR NO +ER4 ring-1 NBC NO +ER4 ring-2 CAQ NO +ER4 ring-2 CAO NO +ER4 ring-2 CBB NO +ER4 ring-2 NBC NO +ER4 ring-2 CAT NO +ER4 ring-2 CBD NO +ER4 ring-3 CAY YES +ER4 ring-3 CAJ YES +ER4 ring-3 CAK YES +ER4 ring-3 CAZ YES +ER4 ring-3 NAU YES +ER4 ring-3 CBA YES +ER4 ring-4 CAX YES +ER4 ring-4 CAH YES +ER4 ring-4 CAF YES +ER4 ring-4 CAE YES +ER4 ring-4 CAG YES +ER4 ring-4 CAI YES +ER4 ring-5 CBB NO +ER4 ring-5 CAP NO +ER4 ring-5 CAR NO +ER4 ring-5 NBC NO +ER4 ring-5 CAT NO +ER4 ring-5 CBD NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -ER4 SMILES ACDLabs 12.01 OC4(C#Cc1ccc(OCCCOC)nc1Cc2ccccc2)C3CCN(CC3)C4 -ER4 InChI InChI 1.03 InChI=1S/C25H30N2O3/c1-29-16-5-17-30-24-9-8-21(23(26-24)18-20-6-3-2-4-7-20)10-13-25(28)19-27-14-11-22(25)12-15-27/h2-4,6-9,22,28H,5,11-12,14-19H2,1H3/t25-/m1/s1 -ER4 InChIKey InChI 1.03 HVIKCINYHLGLMN-RUZDIDTESA-N -ER4 SMILES_CANONICAL CACTVS 3.370 COCCCOc1ccc(C#C[C@@]2(O)CN3CCC2CC3)c(Cc4ccccc4)n1 -ER4 SMILES CACTVS 3.370 COCCCOc1ccc(C#C[C]2(O)CN3CCC2CC3)c(Cc4ccccc4)n1 -ER4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 COCCCOc1ccc(c(n1)Cc2ccccc2)C#C[C@]3(CN4CCC3CC4)O -ER4 SMILES "OpenEye OEToolkits" 1.7.6 COCCCOc1ccc(c(n1)Cc2ccccc2)C#CC3(CN4CCC3CC4)O +ER4 SMILES ACDLabs 12.01 "OC4(C#Cc1ccc(OCCCOC)nc1Cc2ccccc2)C3CCN(CC3)C4" +ER4 InChI InChI 1.03 "InChI=1S/C25H30N2O3/c1-29-16-5-17-30-24-9-8-21(23(26-24)18-20-6-3-2-4-7-20)10-13-25(28)19-27-14-11-22(25)12-15-27/h2-4,6-9,22,28H,5,11-12,14-19H2,1H3/t25-/m1/s1" +ER4 InChIKey InChI 1.03 HVIKCINYHLGLMN-RUZDIDTESA-N +ER4 SMILES_CANONICAL CACTVS 3.370 "COCCCOc1ccc(C#C[C@@]2(O)CN3CCC2CC3)c(Cc4ccccc4)n1" +ER4 SMILES CACTVS 3.370 "COCCCOc1ccc(C#C[C]2(O)CN3CCC2CC3)c(Cc4ccccc4)n1" +ER4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COCCCOc1ccc(c(n1)Cc2ccccc2)C#C[C@]3(CN4CCC3CC4)O" +ER4 SMILES "OpenEye OEToolkits" 1.7.6 "COCCCOc1ccc(c(n1)Cc2ccccc2)C#CC3(CN4CCC3CC4)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ER4 acedrg 243 "dictionary generator" -ER4 acedrg_database 11 "data source" -ER4 rdkit 2017.03.2 "Chemoinformatics tool" -ER4 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ER4 acedrg 326 "dictionary generator" +ER4 acedrg_database 12 "data source" +ER4 rdkit 2023.03.3 "Chemoinformatics tool" +ER4 servalcat 0.4.120 'optimization tool' diff --git a/e/ERP.cif b/e/ERP.cif index 023522b59..3cecc512a 100644 --- a/e/ERP.cif +++ b/e/ERP.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,137 +7,196 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ERP ERP "6-[([1,1'-biphenyl]-4-yl)ethynyl]-9-beta-D-ribofuranosyl-9H-purine" NON-POLYMER 52 32 . -# +ERP ERP "6-[([1,1'-biphenyl]-4-yl)ethynyl]-9-beta-D-ribofuranosyl-9H-purine" NON-POLYMER 52 32 . + data_comp_ERP -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ERP N1 N NRD6 0 1.625 3.760 11.559 -ERP N3 N NRD6 0 1.248 5.491 9.930 -ERP C4 C CR56 0 2.574 5.719 9.981 -ERP C5 C CR56 0 3.471 5.024 10.780 -ERP C6 C CR6 0 2.950 4.009 11.592 -ERP C8 C CR15 0 4.614 6.469 9.702 -ERP C20 C CSP 0 4.476 2.567 13.178 -ERP C21 C CR6 0 5.336 1.793 14.031 -ERP C22 C CR16 0 4.809 0.822 14.889 -ERP C24 C CR6 0 7.024 0.274 15.708 -ERP C26 C CR16 0 6.720 1.993 14.026 -ERP C28 C CR16 0 8.880 0.090 17.387 -ERP "C1'" C CH1 0 2.832 7.624 8.318 -ERP C19 C CSP 0 3.754 3.206 12.471 -ERP C2 C CR16 0 0.861 4.503 10.743 -ERP "C2'" C CH1 0 2.961 9.075 8.781 -ERP C23 C CR16 0 5.641 0.079 15.710 -ERP C25 C CR16 0 7.545 1.245 14.849 -ERP C27 C CR6 0 7.913 -0.526 16.591 -ERP C29 C CR16 0 9.711 -0.659 18.211 -ERP "C3'" C CH1 0 4.290 9.503 8.149 -ERP C30 C CR16 0 9.589 -2.033 18.255 -ERP C31 C CR16 0 8.639 -2.662 17.475 -ERP C32 C CR16 0 7.807 -1.916 16.650 -ERP "C4'" C CH1 0 4.279 8.726 6.828 -ERP "C5'" C CH2 0 5.645 8.411 6.264 -ERP N7 N NRD5 0 4.757 5.514 10.589 -ERP N9 N NR5 0 3.316 6.649 9.290 -ERP "O2'" O OH1 0 1.867 9.847 8.334 -ERP "O3'" O OH1 0 4.360 10.904 7.918 -ERP "O4'" O O2 0 3.591 7.488 7.135 -ERP "O5'" O OH1 0 5.546 7.758 5.006 -ERP H1 H H 0 5.333 6.982 9.378 -ERP H2 H H 0 3.881 0.670 14.910 -ERP H3 H H 0 7.097 2.641 13.456 -ERP H4 H H 0 8.971 1.031 17.364 -ERP H5 H H 0 1.886 7.441 8.119 -ERP H6 H H 0 -0.066 4.306 10.741 -ERP H7 H H 0 3.022 9.117 9.772 -ERP H8 H H 0 5.264 -0.575 16.285 -ERP H9 H H 0 8.481 1.396 14.830 -ERP H10 H H 0 10.359 -0.226 18.742 -ERP H11 H H 0 5.051 9.212 8.713 -ERP H12 H H 0 10.154 -2.540 18.815 -ERP H13 H H 0 8.554 -3.601 17.503 -ERP H14 H H 0 7.160 -2.355 16.120 -ERP H15 H H 0 3.761 9.223 6.160 -ERP H16 H H 0 6.130 7.834 6.892 -ERP H17 H H 0 6.152 9.244 6.158 -ERP H18 H H 0 1.217 9.745 8.871 -ERP H19 H H 0 4.287 11.308 8.661 -ERP H20 H H 0 5.194 6.995 5.118 +ERP N1 N1 N N20 0 1.684 3.870 11.242 +ERP N3 N2 N N20 0 1.602 5.526 9.491 +ERP C4 C1 C CR56 0 2.946 5.513 9.527 +ERP C5 C2 C CR56 0 3.711 4.721 10.372 +ERP C6 C3 C CR6 0 3.030 3.873 11.246 +ERP C8 C4 C CR15 0 5.081 5.856 9.208 +ERP C20 C5 C CSP 0 4.348 2.399 12.983 +ERP C21 C6 C CR6 0 5.114 1.722 13.991 +ERP C22 C7 C CR16 0 4.513 0.838 14.876 +ERP C24 C8 C CR6 0 6.635 0.396 15.989 +ERP C26 C9 C CR16 0 6.477 1.952 14.122 +ERP C28 C10 C CR16 0 8.652 0.237 17.534 +ERP "C1'" C11 C CH1 0 3.505 7.233 7.752 +ERP C19 C12 C CSP 0 3.731 3.028 12.175 +ERP C2 C13 C CR16 0 1.072 4.681 10.375 +ERP "C2'" C14 C CH1 0 3.402 8.644 8.334 +ERP C23 C15 C CR16 0 5.253 0.201 15.853 +ERP C25 C16 C CR16 0 7.213 1.316 15.102 +ERP C27 C17 C CR6 0 7.439 -0.286 17.069 +ERP C29 C18 C CR16 0 9.378 -0.384 18.538 +ERP "C3'" C19 C CH1 0 3.865 9.524 7.160 +ERP C30 C20 C CR16 0 8.909 -1.528 19.129 +ERP C31 C21 C CR16 0 7.716 -2.059 18.716 +ERP C32 C22 C CR16 0 6.982 -1.442 17.715 +ERP "C4'" C23 C CH1 0 4.844 8.628 6.380 +ERP "C5'" C24 C CH2 0 6.322 8.885 6.598 +ERP N7 N3 N N20 0 5.048 4.950 10.154 +ERP N9 N4 N NH0 0 3.838 6.240 8.773 +ERP "O2'" O1 O OH1 0 2.079 8.934 8.739 +ERP "O3'" O2 O OH1 0 2.800 9.923 6.301 +ERP "O4'" O3 O O2 0 4.544 7.273 6.781 +ERP "O5'" O4 O OH1 0 7.113 8.004 5.818 +ERP H1 H1 H H 0 5.881 6.207 8.854 +ERP H2 H2 H H 0 3.588 0.669 14.810 +ERP H3 H3 H H 0 6.908 2.551 13.534 +ERP H4 H4 H H 0 9.001 1.022 17.150 +ERP H5 H5 H H 0 2.623 6.985 7.311 +ERP H6 H6 H H 0 0.126 4.653 10.388 +ERP H7 H7 H H 0 4.027 8.739 9.098 +ERP H8 H8 H H 0 4.804 -0.396 16.433 +ERP H9 H9 H H 0 8.142 1.489 15.145 +ERP H10 H10 H H 0 10.199 -0.013 18.819 +ERP H11 H11 H H 0 4.322 10.332 7.510 +ERP H12 H12 H H 0 9.404 -1.948 19.814 +ERP H13 H13 H H 0 7.389 -2.847 19.117 +ERP H14 H14 H H 0 6.172 -1.839 17.445 +ERP H15 H15 H H 0 4.652 8.722 5.413 +ERP H16 H16 H H 0 6.533 9.810 6.353 +ERP H17 H17 H H 0 6.539 8.761 7.545 +ERP H18 H18 H H 0 1.900 8.551 9.467 +ERP H19 H19 H H 0 2.324 10.509 6.671 +ERP H20 H20 H H 0 7.931 8.170 5.960 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ERP N1 N[6a](C[6a]C[5a,6a]C)(C[6a]N[6a]H){1|C<3>,1|N<2>} +ERP N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +ERP C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<2>,1|C<4>,1|N<2>,1|O<2>,3|H<1>} +ERP C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]C)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +ERP C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(CC){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +ERP C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +ERP C20 C(C[6a]C[6a]2)(CC[6a]) +ERP C21 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +ERP C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +ERP C24 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +ERP C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +ERP C28 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +ERP "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +ERP C19 C(C[6a]C[5a,6a]N[6a])(CC[6a]) +ERP C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<2>,1|C<3>,1|N<3>} +ERP "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +ERP C23 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +ERP C25 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +ERP C27 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +ERP C29 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +ERP "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +ERP C30 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ERP C31 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +ERP C32 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +ERP "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +ERP "C5'" C(C[5]C[5]O[5]H)(OH)(H)2 +ERP N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<2>,1|C<4>,2|N<2>} +ERP N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +ERP "O2'" O(C[5]C[5]2H)(H) +ERP "O3'" O(C[5]C[5]2H)(H) +ERP "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +ERP "O5'" O(CC[5]HH)(H) +ERP H1 H(C[5a]N[5a]2) +ERP H2 H(C[6a]C[6a]2) +ERP H3 H(C[6a]C[6a]2) +ERP H4 H(C[6a]C[6a]2) +ERP H5 H(C[5]N[5a]C[5]O[5]) +ERP H6 H(C[6a]N[6a]2) +ERP H7 H(C[5]C[5]2O) +ERP H8 H(C[6a]C[6a]2) +ERP H9 H(C[6a]C[6a]2) +ERP H10 H(C[6a]C[6a]2) +ERP H11 H(C[5]C[5]2O) +ERP H12 H(C[6a]C[6a]2) +ERP H13 H(C[6a]C[6a]2) +ERP H14 H(C[6a]C[6a]2) +ERP H15 H(C[5]C[5]O[5]C) +ERP H16 H(CC[5]HO) +ERP H17 H(CC[5]HO) +ERP H18 H(OC[5]) +ERP H19 H(OC[5]) +ERP H20 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ERP "C5'" "O5'" SINGLE n 1.421 0.0131 1.421 0.0131 -ERP "C4'" "C5'" SINGLE n 1.511 0.0177 1.511 0.0177 -ERP "C3'" "C4'" SINGLE n 1.535 0.0100 1.535 0.0100 -ERP "C4'" "O4'" SINGLE n 1.451 0.0100 1.451 0.0100 -ERP "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 -ERP "C2'" "C3'" SINGLE n 1.531 0.0100 1.531 0.0100 -ERP "C1'" "O4'" SINGLE n 1.409 0.0100 1.409 0.0100 -ERP "C1'" "C2'" SINGLE n 1.525 0.0100 1.525 0.0100 -ERP "C1'" N9 SINGLE n 1.458 0.0100 1.458 0.0100 -ERP "C2'" "O2'" SINGLE n 1.411 0.0100 1.411 0.0100 -ERP C4 N9 SINGLE y 1.375 0.0100 1.375 0.0100 -ERP C8 N9 SINGLE y 1.372 0.0100 1.372 0.0100 -ERP N3 C4 DOUBLE y 1.341 0.0100 1.341 0.0100 -ERP N3 C2 SINGLE y 1.330 0.0100 1.330 0.0100 -ERP C4 C5 SINGLE y 1.387 0.0135 1.387 0.0135 -ERP C8 N7 DOUBLE y 1.311 0.0100 1.311 0.0100 -ERP N1 C2 DOUBLE y 1.332 0.0127 1.332 0.0127 -ERP C5 N7 SINGLE y 1.391 0.0100 1.391 0.0100 -ERP C5 C6 DOUBLE y 1.399 0.0120 1.399 0.0120 -ERP N1 C6 SINGLE y 1.343 0.0139 1.343 0.0139 -ERP C6 C19 SINGLE n 1.436 0.0100 1.436 0.0100 -ERP C20 C19 TRIPLE n 1.196 0.0156 1.196 0.0156 -ERP C20 C21 SINGLE n 1.437 0.0100 1.437 0.0100 -ERP C21 C26 SINGLE y 1.396 0.0100 1.396 0.0100 -ERP C21 C22 DOUBLE y 1.396 0.0100 1.396 0.0100 -ERP C26 C25 DOUBLE y 1.381 0.0100 1.381 0.0100 -ERP C22 C23 SINGLE y 1.381 0.0100 1.381 0.0100 -ERP C24 C25 SINGLE y 1.393 0.0100 1.393 0.0100 -ERP C24 C23 DOUBLE y 1.393 0.0100 1.393 0.0100 -ERP C24 C27 SINGLE n 1.486 0.0100 1.486 0.0100 -ERP C27 C32 SINGLE y 1.392 0.0100 1.392 0.0100 -ERP C31 C32 DOUBLE y 1.386 0.0100 1.386 0.0100 -ERP C28 C27 DOUBLE y 1.392 0.0100 1.392 0.0100 -ERP C30 C31 SINGLE y 1.376 0.0124 1.376 0.0124 -ERP C28 C29 SINGLE y 1.386 0.0100 1.386 0.0100 -ERP C29 C30 DOUBLE y 1.376 0.0114 1.376 0.0114 -ERP C8 H1 SINGLE n 1.082 0.0130 0.942 0.0170 -ERP C22 H2 SINGLE n 1.082 0.0130 0.941 0.0168 -ERP C26 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -ERP C28 H4 SINGLE n 1.082 0.0130 0.945 0.0170 -ERP "C1'" H5 SINGLE n 1.089 0.0100 0.984 0.0200 -ERP C2 H6 SINGLE n 1.082 0.0130 0.947 0.0200 -ERP "C2'" H7 SINGLE n 1.089 0.0100 0.994 0.0200 -ERP C23 H8 SINGLE n 1.082 0.0130 0.949 0.0126 -ERP C25 H9 SINGLE n 1.082 0.0130 0.949 0.0126 -ERP C29 H10 SINGLE n 1.082 0.0130 0.943 0.0180 -ERP "C3'" H11 SINGLE n 1.089 0.0100 0.992 0.0200 -ERP C30 H12 SINGLE n 1.082 0.0130 0.944 0.0161 -ERP C31 H13 SINGLE n 1.082 0.0130 0.943 0.0180 -ERP C32 H14 SINGLE n 1.082 0.0130 0.945 0.0170 -ERP "C4'" H15 SINGLE n 1.089 0.0100 0.981 0.0200 -ERP "C5'" H16 SINGLE n 1.089 0.0100 0.981 0.0200 -ERP "C5'" H17 SINGLE n 1.089 0.0100 0.981 0.0200 -ERP "O2'" H18 SINGLE n 0.970 0.0120 0.849 0.0200 -ERP "O3'" H19 SINGLE n 0.970 0.0120 0.849 0.0200 -ERP "O5'" H20 SINGLE n 0.970 0.0120 0.848 0.0200 +ERP "C5'" "O5'" SINGLE n 1.418 0.0110 1.418 0.0110 +ERP "C4'" "C5'" SINGLE n 1.511 0.0100 1.511 0.0100 +ERP "C3'" "C4'" SINGLE n 1.532 0.0100 1.532 0.0100 +ERP "C4'" "O4'" SINGLE n 1.444 0.0100 1.444 0.0100 +ERP "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 +ERP "C2'" "C3'" SINGLE n 1.532 0.0103 1.532 0.0103 +ERP "C1'" "O4'" SINGLE n 1.423 0.0100 1.423 0.0100 +ERP "C1'" "C2'" SINGLE n 1.528 0.0100 1.528 0.0100 +ERP "C1'" N9 SINGLE n 1.462 0.0102 1.462 0.0102 +ERP "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 +ERP C4 N9 SINGLE y 1.375 0.0100 1.375 0.0100 +ERP C8 N9 SINGLE y 1.371 0.0100 1.371 0.0100 +ERP N3 C4 DOUBLE y 1.343 0.0114 1.343 0.0114 +ERP N3 C2 SINGLE y 1.330 0.0100 1.330 0.0100 +ERP C4 C5 SINGLE y 1.395 0.0200 1.395 0.0200 +ERP C8 N7 DOUBLE y 1.311 0.0100 1.311 0.0100 +ERP N1 C2 DOUBLE y 1.332 0.0131 1.332 0.0131 +ERP C5 N7 SINGLE y 1.375 0.0200 1.375 0.0200 +ERP C5 C6 DOUBLE y 1.398 0.0100 1.398 0.0100 +ERP N1 C6 SINGLE y 1.347 0.0100 1.347 0.0100 +ERP C6 C19 SINGLE n 1.439 0.0130 1.439 0.0130 +ERP C20 C19 TRIPLE n 1.196 0.0160 1.196 0.0160 +ERP C20 C21 SINGLE n 1.436 0.0111 1.436 0.0111 +ERP C21 C26 SINGLE y 1.393 0.0121 1.393 0.0121 +ERP C21 C22 DOUBLE y 1.393 0.0121 1.393 0.0121 +ERP C26 C25 DOUBLE y 1.381 0.0100 1.381 0.0100 +ERP C22 C23 SINGLE y 1.381 0.0100 1.381 0.0100 +ERP C24 C25 SINGLE y 1.394 0.0100 1.394 0.0100 +ERP C24 C23 DOUBLE y 1.394 0.0100 1.394 0.0100 +ERP C24 C27 SINGLE n 1.486 0.0108 1.486 0.0108 +ERP C27 C32 SINGLE y 1.392 0.0101 1.392 0.0101 +ERP C31 C32 DOUBLE y 1.386 0.0100 1.386 0.0100 +ERP C28 C27 DOUBLE y 1.392 0.0101 1.392 0.0101 +ERP C30 C31 SINGLE y 1.376 0.0151 1.376 0.0151 +ERP C28 C29 SINGLE y 1.386 0.0100 1.386 0.0100 +ERP C29 C30 DOUBLE y 1.376 0.0130 1.376 0.0130 +ERP C8 H1 SINGLE n 1.085 0.0150 0.942 0.0168 +ERP C22 H2 SINGLE n 1.085 0.0150 0.943 0.0163 +ERP C26 H3 SINGLE n 1.085 0.0150 0.943 0.0163 +ERP C28 H4 SINGLE n 1.085 0.0150 0.945 0.0176 +ERP "C1'" H5 SINGLE n 1.092 0.0100 1.016 0.0200 +ERP C2 H6 SINGLE n 1.085 0.0150 0.947 0.0200 +ERP "C2'" H7 SINGLE n 1.092 0.0100 0.991 0.0200 +ERP C23 H8 SINGLE n 1.085 0.0150 0.948 0.0146 +ERP C25 H9 SINGLE n 1.085 0.0150 0.948 0.0146 +ERP C29 H10 SINGLE n 1.085 0.0150 0.943 0.0175 +ERP "C3'" H11 SINGLE n 1.092 0.0100 0.991 0.0200 +ERP C30 H12 SINGLE n 1.085 0.0150 0.944 0.0170 +ERP C31 H13 SINGLE n 1.085 0.0150 0.943 0.0175 +ERP C32 H14 SINGLE n 1.085 0.0150 0.945 0.0176 +ERP "C4'" H15 SINGLE n 1.092 0.0100 0.990 0.0200 +ERP "C5'" H16 SINGLE n 1.092 0.0100 0.979 0.0200 +ERP "C5'" H17 SINGLE n 1.092 0.0100 0.979 0.0200 +ERP "O2'" H18 SINGLE n 0.972 0.0180 0.839 0.0200 +ERP "O3'" H19 SINGLE n 0.972 0.0180 0.839 0.0200 +ERP "O5'" H20 SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -146,99 +204,100 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ERP C2 N1 C6 117.778 1.63 -ERP C4 N3 C2 111.199 1.50 -ERP N9 C4 N3 128.354 1.50 -ERP N9 C4 C5 106.178 1.50 -ERP N3 C4 C5 125.469 1.50 -ERP C4 C5 N7 109.758 1.50 -ERP C4 C5 C6 118.342 1.50 -ERP N7 C5 C6 131.900 1.50 -ERP C5 C6 N1 120.208 1.80 -ERP C5 C6 C19 122.568 2.65 -ERP N1 C6 C19 117.223 1.50 -ERP N9 C8 N7 113.523 1.50 -ERP N9 C8 H1 123.179 1.50 -ERP N7 C8 H1 123.298 1.50 -ERP C19 C20 C21 180.000 3.00 -ERP C20 C21 C26 120.782 1.50 -ERP C20 C21 C22 120.782 1.50 -ERP C26 C21 C22 118.436 1.50 -ERP C21 C22 C23 120.708 1.50 -ERP C21 C22 H2 119.740 1.50 -ERP C23 C22 H2 119.552 1.50 -ERP C25 C24 C23 117.715 1.50 -ERP C25 C24 C27 121.143 1.50 -ERP C23 C24 C27 121.143 1.50 -ERP C21 C26 C25 120.708 1.50 -ERP C21 C26 H3 119.740 1.50 -ERP C25 C26 H3 119.552 1.50 -ERP C27 C28 C29 120.887 1.50 -ERP C27 C28 H4 119.477 1.50 -ERP C29 C28 H4 119.636 1.50 -ERP "O4'" "C1'" "C2'" 106.047 1.50 -ERP "O4'" "C1'" N9 108.477 1.50 -ERP "O4'" "C1'" H5 109.807 1.50 -ERP "C2'" "C1'" N9 113.824 1.50 -ERP "C2'" "C1'" H5 109.015 1.50 -ERP N9 "C1'" H5 109.561 1.50 -ERP C6 C19 C20 176.793 1.68 -ERP N3 C2 N1 127.004 1.50 -ERP N3 C2 H6 116.273 1.50 -ERP N1 C2 H6 116.723 1.50 -ERP "C3'" "C2'" "C1'" 101.239 1.50 -ERP "C3'" "C2'" "O2'" 112.782 2.45 -ERP "C3'" "C2'" H7 110.596 1.51 -ERP "C1'" "C2'" "O2'" 111.715 2.69 -ERP "C1'" "C2'" H7 110.636 1.70 -ERP "O2'" "C2'" H7 110.448 1.97 -ERP C22 C23 C24 121.217 1.50 -ERP C22 C23 H8 119.384 1.50 -ERP C24 C23 H8 119.399 1.50 -ERP C26 C25 C24 121.217 1.50 -ERP C26 C25 H9 119.384 1.50 -ERP C24 C25 H9 119.399 1.50 -ERP C24 C27 C32 121.096 1.50 -ERP C24 C27 C28 121.096 1.50 -ERP C32 C27 C28 117.808 1.50 -ERP C28 C29 C30 120.251 1.50 -ERP C28 C29 H10 119.823 1.50 -ERP C30 C29 H10 119.926 1.50 -ERP "C4'" "C3'" "O3'" 111.281 2.46 -ERP "C4'" "C3'" "C2'" 102.602 1.50 -ERP "C4'" "C3'" H11 110.452 2.54 -ERP "O3'" "C3'" "C2'" 111.581 2.83 -ERP "O3'" "C3'" H11 110.380 1.67 -ERP "C2'" "C3'" H11 110.504 1.75 -ERP C31 C30 C29 119.915 1.50 -ERP C31 C30 H12 120.043 1.50 -ERP C29 C30 H12 120.043 1.50 -ERP C32 C31 C30 120.251 1.50 -ERP C32 C31 H13 119.823 1.50 -ERP C30 C31 H13 119.926 1.50 -ERP C27 C32 C31 120.887 1.50 -ERP C27 C32 H14 119.477 1.50 -ERP C31 C32 H14 119.636 1.50 -ERP "C5'" "C4'" "C3'" 114.598 1.97 -ERP "C5'" "C4'" "O4'" 109.170 1.50 -ERP "C5'" "C4'" H15 109.037 1.87 -ERP "C3'" "C4'" "O4'" 105.388 1.50 -ERP "C3'" "C4'" H15 109.363 1.86 -ERP "O4'" "C4'" H15 108.947 1.50 -ERP "O5'" "C5'" "C4'" 111.279 1.98 -ERP "O5'" "C5'" H16 109.280 1.50 -ERP "O5'" "C5'" H17 109.280 1.50 -ERP "C4'" "C5'" H16 109.326 2.00 -ERP "C4'" "C5'" H17 109.326 2.00 -ERP H16 "C5'" H17 108.248 2.26 -ERP C8 N7 C5 104.794 1.50 -ERP "C1'" N9 C4 127.432 1.80 -ERP "C1'" N9 C8 126.821 1.91 -ERP C4 N9 C8 105.747 1.50 -ERP "C2'" "O2'" H18 109.103 2.13 -ERP "C3'" "O3'" H19 108.744 3.00 -ERP "C4'" "O4'" "C1'" 109.903 1.50 -ERP "C5'" "O5'" H20 109.007 3.00 +ERP C2 N1 C6 117.382 3.00 +ERP C4 N3 C2 110.977 1.50 +ERP N9 C4 N3 128.772 1.50 +ERP N9 C4 C5 106.150 1.50 +ERP N3 C4 C5 125.077 1.50 +ERP C4 C5 N7 109.733 1.50 +ERP C4 C5 C6 118.069 1.50 +ERP N7 C5 C6 132.198 1.94 +ERP C5 C6 N1 119.827 1.50 +ERP C5 C6 C19 121.585 3.00 +ERP N1 C6 C19 118.588 1.50 +ERP N9 C8 N7 113.508 1.50 +ERP N9 C8 H1 123.041 1.50 +ERP N7 C8 H1 123.451 1.50 +ERP C19 C20 C21 180.000 3.00 +ERP C20 C21 C26 120.736 1.50 +ERP C20 C21 C22 120.736 1.50 +ERP C26 C21 C22 118.529 1.50 +ERP C21 C22 C23 120.681 1.50 +ERP C21 C22 H2 119.738 1.50 +ERP C23 C22 H2 119.581 1.50 +ERP C25 C24 C23 117.764 1.50 +ERP C25 C24 C27 121.118 1.50 +ERP C23 C24 C27 121.118 1.50 +ERP C21 C26 C25 120.681 1.50 +ERP C21 C26 H3 119.738 1.50 +ERP C25 C26 H3 119.581 1.50 +ERP C27 C28 C29 120.853 1.50 +ERP C27 C28 H4 119.500 1.50 +ERP C29 C28 H4 119.647 1.50 +ERP "O4'" "C1'" "C2'" 106.114 1.65 +ERP "O4'" "C1'" N9 108.577 1.50 +ERP "O4'" "C1'" H5 109.833 2.53 +ERP "C2'" "C1'" N9 113.380 2.77 +ERP "C2'" "C1'" H5 109.222 1.50 +ERP N9 "C1'" H5 109.411 1.50 +ERP C6 C19 C20 180.000 3.00 +ERP N3 C2 N1 128.668 1.50 +ERP N3 C2 H6 115.456 1.50 +ERP N1 C2 H6 115.876 1.50 +ERP "C3'" "C2'" "C1'" 101.406 1.50 +ERP "C3'" "C2'" "O2'" 112.677 3.00 +ERP "C3'" "C2'" H7 110.788 1.91 +ERP "C1'" "C2'" "O2'" 110.814 3.00 +ERP "C1'" "C2'" H7 110.342 1.91 +ERP "O2'" "C2'" H7 110.904 1.50 +ERP C22 C23 C24 121.173 1.50 +ERP C22 C23 H8 119.402 1.50 +ERP C24 C23 H8 119.425 1.50 +ERP C26 C25 C24 121.173 1.50 +ERP C26 C25 H9 119.402 1.50 +ERP C24 C25 H9 119.425 1.50 +ERP C24 C27 C32 121.076 1.50 +ERP C24 C27 C28 121.076 1.50 +ERP C32 C27 C28 117.847 1.50 +ERP C28 C29 C30 120.265 1.50 +ERP C28 C29 H10 119.807 1.50 +ERP C30 C29 H10 119.929 1.50 +ERP "C4'" "C3'" "O3'" 110.713 3.00 +ERP "C4'" "C3'" "C2'" 102.593 1.50 +ERP "C4'" "C3'" H11 110.577 3.00 +ERP "O3'" "C3'" "C2'" 111.671 3.00 +ERP "O3'" "C3'" H11 110.541 2.08 +ERP "C2'" "C3'" H11 110.454 1.85 +ERP C31 C30 C29 119.917 1.50 +ERP C31 C30 H12 120.041 1.50 +ERP C29 C30 H12 120.041 1.50 +ERP C32 C31 C30 120.265 1.50 +ERP C32 C31 H13 119.807 1.50 +ERP C30 C31 H13 119.929 1.50 +ERP C27 C32 C31 120.853 1.50 +ERP C27 C32 H14 119.500 1.50 +ERP C31 C32 H14 119.647 1.50 +ERP "C5'" "C4'" "C3'" 114.808 2.08 +ERP "C5'" "C4'" "O4'" 109.116 1.52 +ERP "C5'" "C4'" H15 108.980 1.50 +ERP "C3'" "C4'" "O4'" 105.318 1.50 +ERP "C3'" "C4'" H15 109.322 2.54 +ERP "O4'" "C4'" H15 109.120 1.50 +ERP "O5'" "C5'" "C4'" 111.425 3.00 +ERP "O5'" "C5'" H16 109.289 1.50 +ERP "O5'" "C5'" H17 109.289 1.50 +ERP "C4'" "C5'" H16 109.295 2.17 +ERP "C4'" "C5'" H17 109.295 2.17 +ERP H16 "C5'" H17 108.243 3.00 +ERP C8 N7 C5 104.835 1.50 +ERP "C1'" N9 C4 127.062 2.94 +ERP "C1'" N9 C8 127.165 3.00 +ERP C4 N9 C8 105.774 1.50 +ERP "C2'" "O2'" H18 109.217 3.00 +ERP "C3'" "O3'" H19 109.389 3.00 +ERP "C4'" "O4'" "C1'" 109.502 2.85 +ERP "C5'" "O5'" H20 109.004 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -249,42 +308,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ERP const_41 N3 C2 N1 C6 0.000 10.0 2 -ERP const_68 C19 C6 N1 C2 180.000 10.0 2 -ERP const_sp2_sp2_5 C24 C25 C26 C21 0.000 5.0 2 -ERP const_23 C24 C27 C28 C29 180.000 10.0 2 -ERP const_73 C27 C28 C29 C30 0.000 10.0 2 -ERP sp3_sp3_41 "O4'" "C1'" "C2'" "O2'" -60.000 10.0 3 -ERP sp2_sp3_1 C4 N9 "C1'" "O4'" 150.000 10.0 6 -ERP sp3_sp3_1 "C2'" "C1'" "O4'" "C4'" 60.000 10.0 3 -ERP sp3_sp3_20 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 -ERP sp3_sp3_49 "C3'" "C2'" "O2'" H18 180.000 10.0 3 -ERP const_27 C24 C27 C32 C31 180.000 10.0 2 -ERP const_37 C28 C29 C30 C31 0.000 10.0 2 -ERP const_43 N1 C2 N3 C4 0.000 10.0 2 -ERP const_46 N9 C4 N3 C2 180.000 10.0 2 -ERP sp3_sp3_11 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 -ERP sp3_sp3_37 "C4'" "C3'" "O3'" H19 180.000 10.0 3 -ERP const_33 C29 C30 C31 C32 0.000 10.0 2 -ERP const_29 C30 C31 C32 C27 0.000 10.0 2 -ERP sp3_sp3_28 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 -ERP sp3_sp3_5 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 -ERP sp3_sp3_25 "C4'" "C5'" "O5'" H20 180.000 10.0 3 -ERP const_58 N3 C4 N9 "C1'" 0.000 10.0 2 -ERP const_47 N9 C4 C5 N7 0.000 10.0 2 -ERP const_65 C4 C5 N7 C8 0.000 10.0 2 -ERP const_52 C4 C5 C6 C19 180.000 10.0 2 -ERP other_tor_1 C20 C19 C6 C5 90.000 10.0 1 -ERP const_63 N9 C8 N7 C5 0.000 10.0 2 -ERP const_60 N7 C8 N9 "C1'" 180.000 10.0 2 -ERP other_tor_3 C6 C19 C20 C21 180.000 10.0 1 -ERP other_tor_4 C19 C20 C21 C26 90.000 10.0 1 -ERP const_sp2_sp2_3 C20 C21 C26 C25 180.000 5.0 2 -ERP const_71 C20 C21 C22 C23 180.000 10.0 2 -ERP const_17 C21 C22 C23 C24 0.000 10.0 2 -ERP const_13 C22 C23 C24 C25 0.000 10.0 2 -ERP const_sp2_sp2_9 C23 C24 C25 C26 0.000 5.0 2 -ERP sp2_sp2_1 C25 C24 C27 C32 180.000 5.0 2 +ERP const_0 N3 C2 N1 C6 0.000 0.0 1 +ERP const_1 C19 C6 N1 C2 180.000 0.0 1 +ERP const_2 C24 C25 C26 C21 0.000 0.0 1 +ERP const_3 C24 C27 C28 C29 180.000 0.0 1 +ERP const_4 C27 C28 C29 C30 0.000 0.0 1 +ERP sp3_sp3_1 "O4'" "C1'" "C2'" "O2'" -60.000 10.0 3 +ERP sp2_sp3_1 C4 N9 "C1'" "O4'" 150.000 20.0 6 +ERP sp3_sp3_2 "C2'" "C1'" "O4'" "C4'" 60.000 10.0 3 +ERP sp3_sp3_3 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +ERP sp3_sp3_4 "C3'" "C2'" "O2'" H18 180.000 10.0 3 +ERP const_5 C24 C27 C32 C31 180.000 0.0 1 +ERP const_6 C28 C29 C30 C31 0.000 0.0 1 +ERP const_7 N1 C2 N3 C4 0.000 0.0 1 +ERP const_8 N9 C4 N3 C2 180.000 0.0 1 +ERP sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +ERP sp3_sp3_6 "C4'" "C3'" "O3'" H19 180.000 10.0 3 +ERP const_9 C29 C30 C31 C32 0.000 0.0 1 +ERP const_10 C30 C31 C32 C27 0.000 0.0 1 +ERP sp3_sp3_7 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +ERP sp3_sp3_8 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 +ERP sp3_sp3_9 "C4'" "C5'" "O5'" H20 180.000 10.0 3 +ERP const_11 N3 C4 N9 "C1'" 0.000 0.0 1 +ERP const_12 N9 C4 C5 N7 0.000 0.0 1 +ERP const_13 C4 C5 N7 C8 0.000 0.0 1 +ERP const_14 C4 C5 C6 C19 180.000 0.0 1 +ERP const_15 N9 C8 N7 C5 0.000 0.0 1 +ERP const_16 N7 C8 N9 "C1'" 180.000 0.0 1 +ERP const_17 C20 C21 C26 C25 180.000 0.0 1 +ERP const_18 C20 C21 C22 C23 180.000 0.0 1 +ERP const_19 C21 C22 C23 C24 0.000 0.0 1 +ERP const_20 C22 C23 C24 C25 0.000 0.0 1 +ERP const_21 C23 C24 C25 C26 0.000 0.0 1 +ERP sp2_sp2_1 C25 C24 C27 C32 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -293,71 +350,114 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -ERP chir_1 "C1'" "O4'" N9 "C2'" negative -ERP chir_2 "C2'" "O2'" "C1'" "C3'" negative -ERP chir_3 "C3'" "O3'" "C4'" "C2'" positive -ERP chir_4 "C4'" "O4'" "C3'" "C5'" negative +ERP chir_1 "C1'" "O4'" N9 "C2'" negative +ERP chir_2 "C2'" "O2'" "C1'" "C3'" negative +ERP chir_3 "C3'" "O3'" "C4'" "C2'" positive +ERP chir_4 "C4'" "O4'" "C3'" "C5'" negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ERP plan-1 "C1'" 0.020 -ERP plan-1 C19 0.020 -ERP plan-1 C2 0.020 -ERP plan-1 C4 0.020 -ERP plan-1 C5 0.020 -ERP plan-1 C6 0.020 -ERP plan-1 C8 0.020 -ERP plan-1 H1 0.020 -ERP plan-1 H6 0.020 -ERP plan-1 N1 0.020 -ERP plan-1 N3 0.020 -ERP plan-1 N7 0.020 -ERP plan-1 N9 0.020 -ERP plan-2 C20 0.020 -ERP plan-2 C21 0.020 -ERP plan-2 C22 0.020 -ERP plan-2 C23 0.020 -ERP plan-2 C24 0.020 -ERP plan-2 C25 0.020 -ERP plan-2 C26 0.020 -ERP plan-2 C27 0.020 -ERP plan-2 H2 0.020 -ERP plan-2 H3 0.020 -ERP plan-2 H8 0.020 -ERP plan-2 H9 0.020 -ERP plan-3 C24 0.020 -ERP plan-3 C27 0.020 -ERP plan-3 C28 0.020 -ERP plan-3 C29 0.020 -ERP plan-3 C30 0.020 -ERP plan-3 C31 0.020 -ERP plan-3 C32 0.020 -ERP plan-3 H10 0.020 -ERP plan-3 H12 0.020 -ERP plan-3 H13 0.020 -ERP plan-3 H14 0.020 -ERP plan-3 H4 0.020 +ERP plan-1 C19 0.020 +ERP plan-1 C2 0.020 +ERP plan-1 C4 0.020 +ERP plan-1 C5 0.020 +ERP plan-1 C6 0.020 +ERP plan-1 H6 0.020 +ERP plan-1 N1 0.020 +ERP plan-1 N3 0.020 +ERP plan-1 N7 0.020 +ERP plan-1 N9 0.020 +ERP plan-2 C20 0.020 +ERP plan-2 C21 0.020 +ERP plan-2 C22 0.020 +ERP plan-2 C23 0.020 +ERP plan-2 C24 0.020 +ERP plan-2 C25 0.020 +ERP plan-2 C26 0.020 +ERP plan-2 C27 0.020 +ERP plan-2 H2 0.020 +ERP plan-2 H3 0.020 +ERP plan-2 H8 0.020 +ERP plan-2 H9 0.020 +ERP plan-3 C24 0.020 +ERP plan-3 C27 0.020 +ERP plan-3 C28 0.020 +ERP plan-3 C29 0.020 +ERP plan-3 C30 0.020 +ERP plan-3 C31 0.020 +ERP plan-3 C32 0.020 +ERP plan-3 H10 0.020 +ERP plan-3 H12 0.020 +ERP plan-3 H13 0.020 +ERP plan-3 H14 0.020 +ERP plan-3 H4 0.020 +ERP plan-4 "C1'" 0.020 +ERP plan-4 C4 0.020 +ERP plan-4 C5 0.020 +ERP plan-4 C6 0.020 +ERP plan-4 C8 0.020 +ERP plan-4 H1 0.020 +ERP plan-4 N3 0.020 +ERP plan-4 N7 0.020 +ERP plan-4 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ERP ring-1 N1 YES +ERP ring-1 N3 YES +ERP ring-1 C4 YES +ERP ring-1 C5 YES +ERP ring-1 C6 YES +ERP ring-1 C2 YES +ERP ring-2 C21 YES +ERP ring-2 C22 YES +ERP ring-2 C24 YES +ERP ring-2 C26 YES +ERP ring-2 C23 YES +ERP ring-2 C25 YES +ERP ring-3 C28 YES +ERP ring-3 C27 YES +ERP ring-3 C29 YES +ERP ring-3 C30 YES +ERP ring-3 C31 YES +ERP ring-3 C32 YES +ERP ring-4 C1' NO +ERP ring-4 C2' NO +ERP ring-4 C3' NO +ERP ring-4 C4' NO +ERP ring-4 O4' NO +ERP ring-5 C4 YES +ERP ring-5 C5 YES +ERP ring-5 C8 YES +ERP ring-5 N7 YES +ERP ring-5 N9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -ERP SMILES ACDLabs 12.01 n1c(c2c(nc1)n(cn2)C3C(O)C(C(O3)CO)O)C#Cc5ccc(c4ccccc4)cc5 -ERP InChI InChI 1.03 InChI=1S/C24H20N4O4/c29-12-19-21(30)22(31)24(32-19)28-14-27-20-18(25-13-26-23(20)28)11-8-15-6-9-17(10-7-15)16-4-2-1-3-5-16/h1-7,9-10,13-14,19,21-22,24,29-31H,12H2/t19-,21-,22-,24-/m1/s1 -ERP InChIKey InChI 1.03 VJQTZOVBQVSIJJ-VDEHWKIFSA-N -ERP SMILES_CANONICAL CACTVS 3.385 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(ncnc23)C#Cc4ccc(cc4)c5ccccc5 -ERP SMILES CACTVS 3.385 OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(ncnc23)C#Cc4ccc(cc4)c5ccccc5 -ERP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1ccc(cc1)c2ccc(cc2)C#Cc3c4c(ncn3)n(cn4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O -ERP SMILES "OpenEye OEToolkits" 2.0.6 c1ccc(cc1)c2ccc(cc2)C#Cc3c4c(ncn3)n(cn4)C5C(C(C(O5)CO)O)O +ERP SMILES ACDLabs 12.01 "n1c(c2c(nc1)n(cn2)C3C(O)C(C(O3)CO)O)C#Cc5ccc(c4ccccc4)cc5" +ERP InChI InChI 1.03 "InChI=1S/C24H20N4O4/c29-12-19-21(30)22(31)24(32-19)28-14-27-20-18(25-13-26-23(20)28)11-8-15-6-9-17(10-7-15)16-4-2-1-3-5-16/h1-7,9-10,13-14,19,21-22,24,29-31H,12H2/t19-,21-,22-,24-/m1/s1" +ERP InChIKey InChI 1.03 VJQTZOVBQVSIJJ-VDEHWKIFSA-N +ERP SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(ncnc23)C#Cc4ccc(cc4)c5ccccc5" +ERP SMILES CACTVS 3.385 "OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(ncnc23)C#Cc4ccc(cc4)c5ccccc5" +ERP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2ccc(cc2)C#Cc3c4c(ncn3)n(cn4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O" +ERP SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2ccc(cc2)C#Cc3c4c(ncn3)n(cn4)C5C(C(C(O5)CO)O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ERP acedrg 243 "dictionary generator" -ERP acedrg_database 11 "data source" -ERP rdkit 2017.03.2 "Chemoinformatics tool" -ERP refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ERP acedrg 326 "dictionary generator" +ERP acedrg_database 12 "data source" +ERP rdkit 2023.03.3 "Chemoinformatics tool" +ERP servalcat 0.4.120 'optimization tool' diff --git a/e/EU4.cif b/e/EU4.cif index 4f3572add..cc23b95ed 100644 --- a/e/EU4.cif +++ b/e/EU4.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,141 +7,202 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -EU4 EU4 1-(propan-2-yl)-3-({3-[3-(trifluoromethyl)phenyl]isoquinolin-8-yl}ethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine NON-POLYMER 54 35 . -# +EU4 EU4 "1-(propan-2-yl)-3-({3-[3-(trifluoromethyl)phenyl]isoquinolin-8-yl}ethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" NON-POLYMER 54 35 . + data_comp_EU4 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -EU4 C10 C CR66 0 -14.559 4.510 6.432 -EU4 N12 N NRD6 0 -15.299 5.233 4.240 -EU4 C13 C CR6 0 -14.273 6.159 4.185 -EU4 C15 C CR66 0 -13.487 5.455 6.393 -EU4 C17 C CR16 0 -12.734 4.739 8.581 -EU4 C20 C CR16 0 -15.361 7.368 2.274 -EU4 C21 C CR6 0 -15.316 8.140 1.114 -EU4 C22 C CR16 0 -14.074 8.529 0.614 -EU4 C24 C CR16 0 -12.974 7.387 2.428 -EU4 C01 C CH3 0 -19.457 -3.020 7.718 -EU4 C02 C CH1 0 -19.122 -2.147 8.920 -EU4 C03 C CH3 0 -17.978 -2.685 9.770 -EU4 C06 C CR5 0 -17.768 1.058 7.985 -EU4 C07 C CSP 0 -16.656 1.935 7.801 -EU4 C08 C CSP 0 -15.748 2.704 7.699 -EU4 C09 C CR6 0 -14.690 3.669 7.598 -EU4 C11 C CR16 0 -15.439 4.458 5.303 -EU4 C14 C CR16 0 -13.362 6.277 5.248 -EU4 C16 C CR16 0 -12.591 5.542 7.489 -EU4 C18 C CR16 0 -13.790 3.797 8.638 -EU4 C19 C CR6 0 -14.201 6.981 2.951 -EU4 C23 C CR16 0 -12.913 8.154 1.274 -EU4 C25 C CT 0 -16.583 8.529 0.415 -EU4 C29 C CR56 0 -19.122 1.331 7.772 -EU4 C30 C CR56 0 -19.805 0.136 8.104 -EU4 C32 C CR16 0 -21.781 1.062 7.616 -EU4 C34 C CR6 0 -19.929 2.415 7.339 -EU4 F26 F F 0 -16.467 9.634 -0.316 -EU4 F27 F F 0 -17.015 7.588 -0.418 -EU4 F28 F F 0 -17.591 8.762 1.252 -EU4 N04 N NR5 0 -18.873 -0.757 8.490 -EU4 N05 N NRD5 0 -17.624 -0.207 8.414 -EU4 N31 N NRD6 0 -21.144 -0.032 8.036 -EU4 N33 N NRD6 0 -21.269 2.254 7.269 -EU4 N35 N NH2 0 -19.422 3.606 6.992 -EU4 H1 H H 0 -12.124 4.812 9.306 -EU4 H2 H H 0 -16.199 7.099 2.616 -EU4 H3 H H 0 -14.013 9.050 -0.172 -EU4 H4 H H 0 -12.176 7.141 2.862 -EU4 H5 H H 0 -19.271 -2.534 6.896 -EU4 H6 H H 0 -20.400 -3.258 7.746 -EU4 H7 H H 0 -18.919 -3.830 7.742 -EU4 H8 H H 0 -19.929 -2.122 9.498 -EU4 H9 H H 0 -17.695 -2.006 10.406 -EU4 H10 H H 0 -17.231 -2.923 9.194 -EU4 H11 H H 0 -18.279 -3.474 10.253 -EU4 H12 H H 0 -16.150 3.841 5.311 -EU4 H13 H H 0 -12.665 6.903 5.202 -EU4 H14 H H 0 -11.884 6.167 7.461 -EU4 H15 H H 0 -13.877 3.246 9.404 -EU4 H16 H H 0 -12.073 8.421 0.933 -EU4 H17 H H 0 -22.721 0.988 7.554 -EU4 H18 H H 0 -19.846 4.341 7.214 -EU4 H19 H H 0 -18.669 3.644 6.545 +EU4 C10 C1 C CR66 0 -14.596 4.578 6.444 +EU4 N12 N1 N N20 0 -15.407 5.359 4.315 +EU4 C13 C2 C CR6 0 -14.361 6.213 4.187 +EU4 C15 C3 C CR66 0 -13.505 5.481 6.355 +EU4 C17 C4 C CR16 0 -12.661 4.733 8.488 +EU4 C20 C5 C CR16 0 -15.523 7.233 2.225 +EU4 C21 C6 C CR6 0 -15.557 8.004 1.067 +EU4 C22 C7 C CR16 0 -14.383 8.572 0.586 +EU4 C24 C8 C CR16 0 -13.195 7.616 2.443 +EU4 C01 C9 C CH3 0 -18.363 -3.106 7.816 +EU4 C02 C10 C CH1 0 -18.975 -2.188 8.866 +EU4 C03 C11 C CH3 0 -18.445 -2.424 10.275 +EU4 C06 C12 C CR5 0 -17.739 1.097 8.044 +EU4 C07 C13 C CSP 0 -16.672 2.020 7.891 +EU4 C08 C14 C CSP 0 -15.772 2.800 7.764 +EU4 C09 C15 C CR6 0 -14.692 3.736 7.612 +EU4 C11 C16 C CR16 0 -15.516 4.575 5.363 +EU4 C14 C17 C CR16 0 -13.420 6.311 5.196 +EU4 C16 C18 C CR16 0 -12.550 5.536 7.397 +EU4 C18 C19 C CR16 0 -13.739 3.829 8.593 +EU4 C19 C20 C CR6 0 -14.365 7.055 2.953 +EU4 C23 C21 C CR16 0 -13.207 8.377 1.283 +EU4 C25 C22 C CT 0 -16.857 8.184 0.342 +EU4 C29 C23 C CR56 0 -19.101 1.335 7.826 +EU4 C30 C24 C CR56 0 -19.741 0.112 8.113 +EU4 C32 C25 C CR16 0 -21.735 0.978 7.642 +EU4 C34 C26 C CR6 0 -19.939 2.406 7.422 +EU4 F26 F1 F F 0 -16.871 9.178 -0.534 +EU4 F27 F2 F F 0 -17.214 7.109 -0.337 +EU4 F28 F3 F F 0 -17.875 8.452 1.144 +EU4 N04 N2 N NH0 0 -18.786 -0.773 8.476 +EU4 N05 N3 N N20 0 -17.551 -0.182 8.436 +EU4 N31 N4 N N20 0 -21.073 -0.107 8.031 +EU4 N33 N5 N N20 0 -21.268 2.195 7.338 +EU4 N35 N6 N NH2 0 -19.479 3.627 7.116 +EU4 H1 H1 H H 0 -12.014 4.780 9.178 +EU4 H2 H2 H H 0 -16.327 6.863 2.545 +EU4 H3 H3 H H 0 -14.383 9.089 -0.204 +EU4 H4 H4 H H 0 -12.382 7.499 2.899 +EU4 H5 H5 H H 0 -17.401 -2.972 7.783 +EU4 H6 H6 H H 0 -18.746 -2.900 6.946 +EU4 H7 H7 H H 0 -18.554 -4.033 8.039 +EU4 H8 H8 H H 0 -19.950 -2.376 8.886 +EU4 H9 H9 H H 0 -18.876 -1.807 10.889 +EU4 H10 H10 H H 0 -17.483 -2.277 10.292 +EU4 H11 H11 H H 0 -18.638 -3.337 10.549 +EU4 H12 H12 H H 0 -16.248 3.988 5.397 +EU4 H13 H13 H H 0 -12.706 6.912 5.120 +EU4 H14 H14 H H 0 -11.826 6.139 7.332 +EU4 H15 H15 H H 0 -13.805 3.275 9.357 +EU4 H16 H16 H H 0 -12.405 8.762 0.966 +EU4 H17 H17 H H 0 -22.673 0.876 7.570 +EU4 H18 H18 H H 0 -20.040 4.262 6.870 +EU4 H19 H19 H H 0 -18.622 3.809 7.156 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +EU4 C10 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C)(C[6a]N[6a]H){2|C<3>,3|H<1>} +EU4 N12 N[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2){1|H<1>,4|C<3>} +EU4 C13 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +EU4 C15 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{1|C<2>,1|N<2>,2|C<3>,2|H<1>} +EU4 C17 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<2>,2|C<3>} +EU4 C20 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|H<1>} +EU4 C21 C[6a](C[6a]C[6a]H)2(CF3){1|H<1>,2|C<3>} +EU4 C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +EU4 C24 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +EU4 C01 C(CN[5a]CH)(H)3 +EU4 C02 C(N[5a]C[5a,6a]N[5a])(CH3)2(H) +EU4 C03 C(CN[5a]CH)(H)3 +EU4 C06 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC){1|C<4>,1|N<3>,2|N<2>} +EU4 C07 C(C[5a]C[5a,6a]N[5a])(CC[6a]) +EU4 C08 C(C[6a]C[6a,6a]C[6a])(CC[5a]) +EU4 C09 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC){1|N<2>,2|C<3>,2|H<1>} +EU4 C11 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(H){1|C<2>,4|C<3>} +EU4 C14 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(H){1|H<1>,5|C<3>} +EU4 C16 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +EU4 C18 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +EU4 C19 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>} +EU4 C23 C[6a](C[6a]C[6a]H)2(H){1|C<4>,2|C<3>} +EU4 C25 C(C[6a]C[6a]2)(F)3 +EU4 C29 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]N[6a]N){1|C<3>,1|C<4>} +EU4 C30 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a]C)(N[6a]C[6a]){1|C<2>,1|H<1>,1|N<2>,1|N<3>} +EU4 C32 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +EU4 C34 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NHH){1|C<2>,1|H<1>,1|N<3>,2|N<2>} +EU4 F26 F(CC[6a]FF) +EU4 F27 F(CC[6a]FF) +EU4 F28 F(CC[6a]FF) +EU4 N04 N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(CCCH){1|C<2>,2|C<3>} +EU4 N05 N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C){1|C<3>,1|N<2>} +EU4 N31 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +EU4 N33 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){2|C<3>} +EU4 N35 N(C[6a]C[5a,6a]N[6a])(H)2 +EU4 H1 H(C[6a]C[6a]2) +EU4 H2 H(C[6a]C[6a]2) +EU4 H3 H(C[6a]C[6a]2) +EU4 H4 H(C[6a]C[6a]2) +EU4 H5 H(CCHH) +EU4 H6 H(CCHH) +EU4 H7 H(CCHH) +EU4 H8 H(CN[5a]CC) +EU4 H9 H(CCHH) +EU4 H10 H(CCHH) +EU4 H11 H(CCHH) +EU4 H12 H(C[6a]C[6a,6a]N[6a]) +EU4 H13 H(C[6a]C[6a,6a]C[6a]) +EU4 H14 H(C[6a]C[6a,6a]C[6a]) +EU4 H15 H(C[6a]C[6a]2) +EU4 H16 H(C[6a]C[6a]2) +EU4 H17 H(C[6a]N[6a]2) +EU4 H18 H(NC[6a]H) +EU4 H19 H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -EU4 C25 F27 SINGLE n 1.329 0.0183 1.329 0.0183 -EU4 C25 F26 SINGLE n 1.329 0.0183 1.329 0.0183 -EU4 C25 F28 SINGLE n 1.329 0.0183 1.329 0.0183 -EU4 C21 C25 SINGLE n 1.494 0.0100 1.494 0.0100 -EU4 C21 C22 SINGLE y 1.388 0.0100 1.388 0.0100 -EU4 C22 C23 DOUBLE y 1.383 0.0105 1.383 0.0105 -EU4 C20 C21 DOUBLE y 1.388 0.0100 1.388 0.0100 -EU4 C24 C23 SINGLE y 1.384 0.0100 1.384 0.0100 -EU4 C20 C19 SINGLE y 1.392 0.0100 1.392 0.0100 -EU4 C24 C19 DOUBLE y 1.391 0.0100 1.391 0.0100 -EU4 C13 C19 SINGLE n 1.480 0.0100 1.480 0.0100 -EU4 N12 C13 DOUBLE y 1.376 0.0100 1.376 0.0100 -EU4 C13 C14 SINGLE y 1.387 0.0189 1.387 0.0189 -EU4 N12 C11 SINGLE y 1.318 0.0104 1.318 0.0104 -EU4 C15 C14 DOUBLE y 1.413 0.0117 1.413 0.0117 -EU4 C10 C11 DOUBLE y 1.415 0.0189 1.415 0.0189 -EU4 C10 C15 SINGLE y 1.425 0.0105 1.425 0.0105 -EU4 C15 C16 SINGLE y 1.415 0.0105 1.415 0.0105 -EU4 C10 C09 SINGLE y 1.437 0.0100 1.437 0.0100 -EU4 C01 C02 SINGLE n 1.513 0.0200 1.513 0.0200 -EU4 C17 C16 DOUBLE y 1.359 0.0100 1.359 0.0100 -EU4 C08 C09 SINGLE n 1.434 0.0100 1.434 0.0100 -EU4 C09 C18 DOUBLE y 1.378 0.0100 1.378 0.0100 -EU4 C07 C08 TRIPLE n 1.193 0.0123 1.193 0.0123 -EU4 C06 N05 DOUBLE y 1.333 0.0200 1.333 0.0200 -EU4 N04 N05 SINGLE y 1.360 0.0120 1.360 0.0120 -EU4 C06 C07 SINGLE n 1.428 0.0101 1.428 0.0101 -EU4 C02 C03 SINGLE n 1.513 0.0200 1.513 0.0200 -EU4 C02 N04 SINGLE n 1.472 0.0100 1.472 0.0100 -EU4 C06 C29 SINGLE y 1.401 0.0200 1.401 0.0200 -EU4 C30 N04 SINGLE y 1.348 0.0100 1.348 0.0100 -EU4 C29 C30 DOUBLE y 1.417 0.0153 1.417 0.0153 -EU4 C29 C34 SINGLE y 1.415 0.0101 1.415 0.0101 -EU4 C30 N31 SINGLE y 1.346 0.0133 1.346 0.0133 -EU4 C34 N35 SINGLE n 1.339 0.0100 1.339 0.0100 -EU4 C34 N33 DOUBLE y 1.347 0.0100 1.347 0.0100 -EU4 C32 N31 DOUBLE y 1.330 0.0100 1.330 0.0100 -EU4 C17 C18 SINGLE y 1.412 0.0100 1.412 0.0100 -EU4 C32 N33 SINGLE y 1.339 0.0100 1.339 0.0100 -EU4 C17 H1 SINGLE n 1.082 0.0130 0.951 0.0132 -EU4 C20 H2 SINGLE n 1.082 0.0130 0.944 0.0200 -EU4 C22 H3 SINGLE n 1.082 0.0130 0.944 0.0174 -EU4 C24 H4 SINGLE n 1.082 0.0130 0.942 0.0186 -EU4 C01 H5 SINGLE n 1.089 0.0100 0.973 0.0146 -EU4 C01 H6 SINGLE n 1.089 0.0100 0.973 0.0146 -EU4 C01 H7 SINGLE n 1.089 0.0100 0.973 0.0146 -EU4 C02 H8 SINGLE n 1.089 0.0100 0.992 0.0151 -EU4 C03 H9 SINGLE n 1.089 0.0100 0.973 0.0146 -EU4 C03 H10 SINGLE n 1.089 0.0100 0.973 0.0146 -EU4 C03 H11 SINGLE n 1.089 0.0100 0.973 0.0146 -EU4 C11 H12 SINGLE n 1.082 0.0130 0.943 0.0200 -EU4 C14 H13 SINGLE n 1.082 0.0130 0.938 0.0141 -EU4 C16 H14 SINGLE n 1.082 0.0130 0.944 0.0192 -EU4 C18 H15 SINGLE n 1.082 0.0130 0.947 0.0200 -EU4 C23 H16 SINGLE n 1.082 0.0130 0.945 0.0184 -EU4 C32 H17 SINGLE n 1.082 0.0130 0.945 0.0200 -EU4 N35 H18 SINGLE n 1.016 0.0100 0.877 0.0200 -EU4 N35 H19 SINGLE n 1.016 0.0100 0.877 0.0200 +EU4 C25 F27 SINGLE n 1.323 0.0200 1.323 0.0200 +EU4 C25 F26 SINGLE n 1.323 0.0200 1.323 0.0200 +EU4 C25 F28 SINGLE n 1.323 0.0200 1.323 0.0200 +EU4 C21 C25 SINGLE n 1.491 0.0130 1.491 0.0130 +EU4 C21 C22 SINGLE y 1.389 0.0100 1.389 0.0100 +EU4 C22 C23 DOUBLE y 1.383 0.0130 1.383 0.0130 +EU4 C20 C21 DOUBLE y 1.390 0.0100 1.390 0.0100 +EU4 C24 C23 SINGLE y 1.387 0.0100 1.387 0.0100 +EU4 C20 C19 SINGLE y 1.358 0.0200 1.358 0.0200 +EU4 C24 C19 DOUBLE y 1.388 0.0100 1.388 0.0100 +EU4 C13 C19 SINGLE n 1.480 0.0100 1.480 0.0100 +EU4 N12 C13 DOUBLE y 1.345 0.0133 1.345 0.0133 +EU4 C13 C14 SINGLE y 1.371 0.0135 1.371 0.0135 +EU4 N12 C11 SINGLE y 1.311 0.0100 1.311 0.0100 +EU4 C15 C14 DOUBLE y 1.430 0.0102 1.430 0.0102 +EU4 C10 C11 DOUBLE y 1.420 0.0200 1.420 0.0200 +EU4 C10 C15 SINGLE y 1.426 0.0125 1.426 0.0125 +EU4 C15 C16 SINGLE y 1.415 0.0121 1.415 0.0121 +EU4 C10 C09 SINGLE y 1.441 0.0100 1.441 0.0100 +EU4 C01 C02 SINGLE n 1.515 0.0130 1.515 0.0130 +EU4 C17 C16 DOUBLE y 1.360 0.0100 1.360 0.0100 +EU4 C08 C09 SINGLE n 1.437 0.0100 1.437 0.0100 +EU4 C09 C18 DOUBLE y 1.370 0.0160 1.370 0.0160 +EU4 C07 C08 TRIPLE n 1.198 0.0105 1.198 0.0105 +EU4 C06 N05 DOUBLE y 1.352 0.0200 1.352 0.0200 +EU4 N04 N05 SINGLE y 1.362 0.0147 1.362 0.0147 +EU4 C06 C07 SINGLE n 1.419 0.0100 1.419 0.0100 +EU4 C02 C03 SINGLE n 1.515 0.0130 1.515 0.0130 +EU4 C02 N04 SINGLE n 1.474 0.0100 1.474 0.0100 +EU4 C06 C29 SINGLE y 1.399 0.0100 1.399 0.0100 +EU4 C30 N04 SINGLE y 1.350 0.0100 1.350 0.0100 +EU4 C29 C30 DOUBLE y 1.410 0.0129 1.410 0.0129 +EU4 C29 C34 SINGLE y 1.416 0.0115 1.416 0.0115 +EU4 C30 N31 SINGLE y 1.351 0.0117 1.351 0.0117 +EU4 C34 N35 SINGLE n 1.339 0.0104 1.339 0.0104 +EU4 C34 N33 DOUBLE y 1.348 0.0100 1.348 0.0100 +EU4 C32 N31 DOUBLE y 1.329 0.0100 1.329 0.0100 +EU4 C17 C18 SINGLE y 1.411 0.0100 1.411 0.0100 +EU4 C32 N33 SINGLE y 1.339 0.0100 1.339 0.0100 +EU4 C17 H1 SINGLE n 1.085 0.0150 0.947 0.0191 +EU4 C20 H2 SINGLE n 1.085 0.0150 0.943 0.0173 +EU4 C22 H3 SINGLE n 1.085 0.0150 0.944 0.0143 +EU4 C24 H4 SINGLE n 1.085 0.0150 0.942 0.0178 +EU4 C01 H5 SINGLE n 1.092 0.0100 0.972 0.0148 +EU4 C01 H6 SINGLE n 1.092 0.0100 0.972 0.0148 +EU4 C01 H7 SINGLE n 1.092 0.0100 0.972 0.0148 +EU4 C02 H8 SINGLE n 1.092 0.0100 0.994 0.0117 +EU4 C03 H9 SINGLE n 1.092 0.0100 0.972 0.0148 +EU4 C03 H10 SINGLE n 1.092 0.0100 0.972 0.0148 +EU4 C03 H11 SINGLE n 1.092 0.0100 0.972 0.0148 +EU4 C11 H12 SINGLE n 1.085 0.0150 0.940 0.0183 +EU4 C14 H13 SINGLE n 1.085 0.0150 0.937 0.0131 +EU4 C16 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +EU4 C18 H15 SINGLE n 1.085 0.0150 0.946 0.0200 +EU4 C23 H16 SINGLE n 1.085 0.0150 0.945 0.0197 +EU4 C32 H17 SINGLE n 1.085 0.0150 0.946 0.0200 +EU4 N35 H18 SINGLE n 1.013 0.0120 0.880 0.0200 +EU4 N35 H19 SINGLE n 1.013 0.0120 0.880 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -150,102 +210,103 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -EU4 C11 C10 C15 119.205 1.50 -EU4 C11 C10 C09 121.737 2.39 -EU4 C15 C10 C09 119.059 1.50 -EU4 C13 N12 C11 118.206 1.50 -EU4 C19 C13 N12 116.052 1.50 -EU4 C19 C13 C14 123.446 1.50 -EU4 N12 C13 C14 120.502 1.50 -EU4 C14 C15 C10 118.748 1.50 -EU4 C14 C15 C16 122.135 1.50 -EU4 C10 C15 C16 119.118 1.50 -EU4 C16 C17 C18 119.950 1.50 -EU4 C16 C17 H1 119.999 1.50 -EU4 C18 C17 H1 120.051 1.50 -EU4 C21 C20 C19 121.826 1.50 -EU4 C21 C20 H2 119.179 1.50 -EU4 C19 C20 H2 118.995 1.50 -EU4 C25 C21 C22 120.695 1.50 -EU4 C25 C21 C20 120.352 1.50 -EU4 C22 C21 C20 118.953 1.50 -EU4 C21 C22 C23 119.400 1.50 -EU4 C21 C22 H3 120.519 1.50 -EU4 C23 C22 H3 120.080 1.50 -EU4 C23 C24 C19 120.890 1.50 -EU4 C23 C24 H4 119.566 1.50 -EU4 C19 C24 H4 119.544 1.50 -EU4 C02 C01 H5 109.462 1.50 -EU4 C02 C01 H6 109.462 1.50 -EU4 C02 C01 H7 109.462 1.50 -EU4 H5 C01 H6 109.476 1.50 -EU4 H5 C01 H7 109.476 1.50 -EU4 H6 C01 H7 109.476 1.50 -EU4 C01 C02 C03 113.078 1.98 -EU4 C01 C02 N04 109.890 1.50 -EU4 C01 C02 H8 107.549 2.01 -EU4 C03 C02 N04 109.890 1.50 -EU4 C03 C02 H8 107.549 2.01 -EU4 N04 C02 H8 106.812 1.92 -EU4 C02 C03 H9 109.462 1.50 -EU4 C02 C03 H10 109.462 1.50 -EU4 C02 C03 H11 109.462 1.50 -EU4 H9 C03 H10 109.476 1.50 -EU4 H9 C03 H11 109.476 1.50 -EU4 H10 C03 H11 109.476 1.50 -EU4 N05 C06 C07 122.480 1.64 -EU4 N05 C06 C29 109.555 1.50 -EU4 C07 C06 C29 127.965 1.71 -EU4 C08 C07 C06 177.268 1.79 -EU4 C09 C08 C07 180.000 3.00 -EU4 C10 C09 C08 120.000 1.50 -EU4 C10 C09 C18 120.110 1.50 -EU4 C08 C09 C18 119.890 1.50 -EU4 N12 C11 C10 122.814 1.50 -EU4 N12 C11 H12 118.648 1.50 -EU4 C10 C11 H12 118.538 1.50 -EU4 C13 C14 C15 120.526 1.50 -EU4 C13 C14 H13 119.877 1.50 -EU4 C15 C14 H13 119.597 1.50 -EU4 C15 C16 C17 120.853 1.50 -EU4 C15 C16 H14 119.459 1.50 -EU4 C17 C16 H14 119.687 1.50 -EU4 C09 C18 C17 120.910 1.50 -EU4 C09 C18 H15 119.691 1.50 -EU4 C17 C18 H15 119.399 1.50 -EU4 C20 C19 C24 118.730 1.50 -EU4 C20 C19 C13 120.405 1.50 -EU4 C24 C19 C13 120.865 1.50 -EU4 C22 C23 C24 120.200 1.50 -EU4 C22 C23 H16 119.907 1.50 -EU4 C24 C23 H16 119.894 1.50 -EU4 F27 C25 F26 105.974 1.50 -EU4 F27 C25 F28 105.974 1.50 -EU4 F27 C25 C21 112.813 1.50 -EU4 F26 C25 F28 105.974 1.50 -EU4 F26 C25 C21 112.813 1.50 -EU4 F28 C25 C21 112.813 1.50 -EU4 C06 C29 C30 106.470 1.50 -EU4 C06 C29 C34 137.109 2.28 -EU4 C30 C29 C34 116.421 1.50 -EU4 N04 C30 C29 107.536 1.50 -EU4 N04 C30 N31 127.729 1.50 -EU4 C29 C30 N31 124.736 1.50 -EU4 N31 C32 N33 129.071 1.50 -EU4 N31 C32 H17 115.486 1.50 -EU4 N33 C32 H17 115.443 1.50 -EU4 C29 C34 N35 123.015 1.50 -EU4 C29 C34 N33 118.977 1.50 -EU4 N35 C34 N33 118.008 1.50 -EU4 N05 N04 C02 121.846 1.68 -EU4 N05 N04 C30 110.384 1.50 -EU4 C02 N04 C30 127.770 2.13 -EU4 C06 N05 N04 106.055 1.50 -EU4 C30 N31 C32 112.952 1.50 -EU4 C34 N33 C32 117.843 1.50 -EU4 C34 N35 H18 119.737 1.50 -EU4 C34 N35 H19 119.737 1.50 -EU4 H18 N35 H19 120.527 1.88 +EU4 C11 C10 C15 119.289 1.59 +EU4 C11 C10 C09 122.192 3.00 +EU4 C15 C10 C09 118.519 1.50 +EU4 C13 N12 C11 118.005 1.50 +EU4 C19 C13 N12 115.897 1.75 +EU4 C19 C13 C14 123.497 1.50 +EU4 N12 C13 C14 120.606 1.50 +EU4 C14 C15 C10 118.806 1.50 +EU4 C14 C15 C16 121.947 1.50 +EU4 C10 C15 C16 119.246 1.50 +EU4 C16 C17 C18 120.162 1.50 +EU4 C16 C17 H1 119.917 1.50 +EU4 C18 C17 H1 119.921 1.50 +EU4 C21 C20 C19 121.460 1.50 +EU4 C21 C20 H2 119.531 1.50 +EU4 C19 C20 H2 119.009 1.50 +EU4 C25 C21 C22 120.203 1.50 +EU4 C25 C21 C20 119.679 1.50 +EU4 C22 C21 C20 120.118 1.50 +EU4 C21 C22 C23 119.129 1.50 +EU4 C21 C22 H3 120.658 1.50 +EU4 C23 C22 H3 120.213 1.50 +EU4 C23 C24 C19 120.547 1.50 +EU4 C23 C24 H4 119.740 1.50 +EU4 C19 C24 H4 119.713 1.50 +EU4 C02 C01 H5 109.519 1.50 +EU4 C02 C01 H6 109.519 1.50 +EU4 C02 C01 H7 109.519 1.50 +EU4 H5 C01 H6 109.419 1.50 +EU4 H5 C01 H7 109.419 1.50 +EU4 H6 C01 H7 109.419 1.50 +EU4 C01 C02 C03 112.584 1.70 +EU4 C01 C02 N04 109.767 1.50 +EU4 C01 C02 H8 107.584 1.50 +EU4 C03 C02 N04 109.767 1.50 +EU4 C03 C02 H8 107.584 1.50 +EU4 N04 C02 H8 107.986 1.50 +EU4 C02 C03 H9 109.519 1.50 +EU4 C02 C03 H10 109.519 1.50 +EU4 C02 C03 H11 109.519 1.50 +EU4 H9 C03 H10 109.419 1.50 +EU4 H9 C03 H11 109.419 1.50 +EU4 H10 C03 H11 109.419 1.50 +EU4 N05 C06 C07 123.763 3.00 +EU4 N05 C06 C29 109.693 1.50 +EU4 C07 C06 C29 126.543 1.50 +EU4 C08 C07 C06 180.000 3.00 +EU4 C09 C08 C07 180.000 3.00 +EU4 C10 C09 C08 119.897 2.98 +EU4 C10 C09 C18 119.882 1.50 +EU4 C08 C09 C18 120.221 1.50 +EU4 N12 C11 C10 122.706 3.00 +EU4 N12 C11 H12 118.563 1.50 +EU4 C10 C11 H12 118.731 2.05 +EU4 C13 C14 C15 120.588 1.50 +EU4 C13 C14 H13 119.879 1.50 +EU4 C15 C14 H13 119.533 1.50 +EU4 C15 C16 C17 120.966 1.50 +EU4 C15 C16 H14 119.398 1.50 +EU4 C17 C16 H14 119.634 1.50 +EU4 C09 C18 C17 121.226 1.50 +EU4 C09 C18 H15 119.406 1.50 +EU4 C17 C18 H15 119.368 1.50 +EU4 C20 C19 C24 118.787 1.50 +EU4 C20 C19 C13 120.374 1.70 +EU4 C24 C19 C13 120.839 1.50 +EU4 C22 C23 C24 119.959 1.50 +EU4 C22 C23 H16 120.026 1.50 +EU4 C24 C23 H16 120.014 1.50 +EU4 F27 C25 F26 105.767 3.00 +EU4 F27 C25 F28 105.767 3.00 +EU4 F27 C25 C21 112.985 1.80 +EU4 F26 C25 F28 105.767 3.00 +EU4 F26 C25 C21 112.985 1.80 +EU4 F28 C25 C21 112.985 1.80 +EU4 C06 C29 C30 106.653 3.00 +EU4 C06 C29 C34 136.600 3.00 +EU4 C30 C29 C34 116.747 1.50 +EU4 N04 C30 C29 107.438 1.50 +EU4 N04 C30 N31 127.459 1.50 +EU4 C29 C30 N31 125.103 1.50 +EU4 N31 C32 N33 129.216 1.50 +EU4 N31 C32 H17 115.424 1.50 +EU4 N33 C32 H17 115.360 1.50 +EU4 C29 C34 N35 122.697 1.50 +EU4 C29 C34 N33 119.311 1.50 +EU4 N35 C34 N33 117.993 1.50 +EU4 N05 N04 C02 121.721 1.81 +EU4 N05 N04 C30 110.272 1.50 +EU4 C02 N04 C30 128.007 3.00 +EU4 C06 N05 N04 105.943 1.50 +EU4 C30 N31 C32 111.538 1.50 +EU4 C34 N33 C32 118.085 1.50 +EU4 C34 N35 H18 119.917 3.00 +EU4 C34 N35 H19 119.917 3.00 +EU4 H18 N35 H19 120.166 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -256,42 +317,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -EU4 const_84 C08 C09 C10 C11 0.000 10.0 2 -EU4 const_33 C15 C10 C11 N12 0.000 10.0 2 -EU4 const_13 C11 C10 C15 C14 0.000 10.0 2 -EU4 sp3_sp3_10 C01 C02 C03 H9 180.000 10.0 3 -EU4 sp2_sp3_8 N05 N04 C02 C01 -90.000 10.0 6 -EU4 other_tor_4 C08 C07 C06 N05 90.000 10.0 1 -EU4 const_87 C07 C06 C29 C30 180.000 10.0 2 -EU4 const_sp2_sp2_2 C07 C06 N05 N04 180.000 5.0 2 -EU4 other_tor_3 C06 C07 C08 C09 180.000 10.0 1 -EU4 other_tor_1 C07 C08 C09 C10 90.000 10.0 1 -EU4 const_31 C08 C09 C18 C17 180.000 10.0 2 -EU4 const_37 C10 C11 N12 C13 0.000 10.0 2 -EU4 const_40 C19 C13 N12 C11 180.000 10.0 2 -EU4 const_sp2_sp2_9 C06 C29 C30 N04 0.000 5.0 2 -EU4 const_92 C06 C29 C34 N35 0.000 10.0 2 -EU4 const_sp2_sp2_6 C29 C30 N04 C02 180.000 5.0 2 -EU4 const_70 N04 C30 N31 C32 180.000 10.0 2 -EU4 const_71 N33 C32 N31 C30 0.000 10.0 2 -EU4 const_73 N31 C32 N33 C34 0.000 10.0 2 -EU4 const_76 N35 C34 N33 C32 180.000 10.0 2 -EU4 sp2_sp2_5 C29 C34 N35 H18 180.000 5.0 2 -EU4 const_43 C19 C13 C14 C15 180.000 10.0 2 -EU4 sp2_sp2_3 N12 C13 C19 C20 0.000 5.0 2 -EU4 const_sp2_sp2_4 C02 N04 N05 C06 180.000 5.0 2 -EU4 const_45 C13 C14 C15 C10 0.000 10.0 2 -EU4 const_19 C14 C15 C16 C17 180.000 10.0 2 -EU4 const_21 C15 C16 C17 C18 0.000 10.0 2 -EU4 const_25 C16 C17 C18 C09 0.000 10.0 2 -EU4 const_77 C24 C19 C20 C21 0.000 10.0 2 -EU4 const_50 C19 C20 C21 C25 180.000 10.0 2 -EU4 sp2_sp3_1 C22 C21 C25 F27 150.000 10.0 6 -EU4 const_55 C25 C21 C22 C23 180.000 10.0 2 -EU4 const_57 C21 C22 C23 C24 0.000 10.0 2 -EU4 const_65 C20 C19 C24 C23 0.000 10.0 2 -EU4 const_61 C22 C23 C24 C19 0.000 10.0 2 -EU4 sp3_sp3_2 H5 C01 C02 C03 -60.000 10.0 3 +EU4 const_0 C08 C09 C10 C11 0.000 0.0 1 +EU4 const_1 C15 C10 C11 N12 0.000 0.0 1 +EU4 const_2 C11 C10 C15 C14 0.000 0.0 1 +EU4 sp3_sp3_1 C01 C02 C03 H9 180.000 10.0 3 +EU4 sp2_sp3_1 N05 N04 C02 C01 -90.000 20.0 6 +EU4 const_3 C07 C06 C29 C30 180.000 0.0 1 +EU4 const_4 C07 C06 N05 N04 180.000 0.0 1 +EU4 const_5 C08 C09 C18 C17 180.000 0.0 1 +EU4 const_6 C10 C11 N12 C13 0.000 0.0 1 +EU4 const_7 C19 C13 N12 C11 180.000 0.0 1 +EU4 const_8 C06 C29 C30 N04 0.000 0.0 1 +EU4 const_9 C06 C29 C34 N35 0.000 0.0 1 +EU4 const_10 C29 C30 N04 C02 180.000 0.0 1 +EU4 const_11 N04 C30 N31 C32 180.000 0.0 1 +EU4 const_12 N33 C32 N31 C30 0.000 0.0 1 +EU4 const_13 N31 C32 N33 C34 0.000 0.0 1 +EU4 const_14 N35 C34 N33 C32 180.000 0.0 1 +EU4 sp2_sp2_1 C29 C34 N35 H18 180.000 5.0 2 +EU4 const_15 C19 C13 C14 C15 180.000 0.0 1 +EU4 sp2_sp2_2 N12 C13 C19 C20 0.000 5.0 2 +EU4 const_16 C02 N04 N05 C06 180.000 0.0 1 +EU4 const_17 C13 C14 C15 C10 0.000 0.0 1 +EU4 const_18 C14 C15 C16 C17 180.000 0.0 1 +EU4 const_19 C15 C16 C17 C18 0.000 0.0 1 +EU4 const_20 C16 C17 C18 C09 0.000 0.0 1 +EU4 const_21 C24 C19 C20 C21 0.000 0.0 1 +EU4 const_22 C19 C20 C21 C25 180.000 0.0 1 +EU4 sp2_sp3_2 C22 C21 C25 F27 150.000 20.0 6 +EU4 const_23 C25 C21 C22 C23 180.000 0.0 1 +EU4 const_24 C21 C22 C23 C24 0.000 0.0 1 +EU4 const_25 C20 C19 C24 C23 0.000 0.0 1 +EU4 const_26 C22 C23 C24 C19 0.000 0.0 1 +EU4 sp3_sp3_2 H5 C01 C02 C03 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -300,78 +359,128 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -EU4 chir_1 C02 N04 C01 C03 both -EU4 chir_2 C25 F27 F26 F28 both +EU4 chir_1 C02 N04 C01 C03 both +EU4 chir_2 C25 F27 F26 F28 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -EU4 plan-1 C08 0.020 -EU4 plan-1 C09 0.020 -EU4 plan-1 C10 0.020 -EU4 plan-1 C11 0.020 -EU4 plan-1 C13 0.020 -EU4 plan-1 C14 0.020 -EU4 plan-1 C15 0.020 -EU4 plan-1 C16 0.020 -EU4 plan-1 C17 0.020 -EU4 plan-1 C18 0.020 -EU4 plan-1 C19 0.020 -EU4 plan-1 H1 0.020 -EU4 plan-1 H12 0.020 -EU4 plan-1 H13 0.020 -EU4 plan-1 H14 0.020 -EU4 plan-1 H15 0.020 -EU4 plan-1 N12 0.020 -EU4 plan-2 C02 0.020 -EU4 plan-2 C06 0.020 -EU4 plan-2 C07 0.020 -EU4 plan-2 C29 0.020 -EU4 plan-2 C30 0.020 -EU4 plan-2 C32 0.020 -EU4 plan-2 C34 0.020 -EU4 plan-2 H17 0.020 -EU4 plan-2 N04 0.020 -EU4 plan-2 N05 0.020 -EU4 plan-2 N31 0.020 -EU4 plan-2 N33 0.020 -EU4 plan-2 N35 0.020 -EU4 plan-3 C13 0.020 -EU4 plan-3 C19 0.020 -EU4 plan-3 C20 0.020 -EU4 plan-3 C21 0.020 -EU4 plan-3 C22 0.020 -EU4 plan-3 C23 0.020 -EU4 plan-3 C24 0.020 -EU4 plan-3 C25 0.020 -EU4 plan-3 H16 0.020 -EU4 plan-3 H2 0.020 -EU4 plan-3 H3 0.020 -EU4 plan-3 H4 0.020 -EU4 plan-4 C34 0.020 -EU4 plan-4 H18 0.020 -EU4 plan-4 H19 0.020 -EU4 plan-4 N35 0.020 +EU4 plan-1 C08 0.020 +EU4 plan-1 C09 0.020 +EU4 plan-1 C10 0.020 +EU4 plan-1 C11 0.020 +EU4 plan-1 C14 0.020 +EU4 plan-1 C15 0.020 +EU4 plan-1 C16 0.020 +EU4 plan-1 C17 0.020 +EU4 plan-1 C18 0.020 +EU4 plan-1 H1 0.020 +EU4 plan-1 H14 0.020 +EU4 plan-1 H15 0.020 +EU4 plan-2 C09 0.020 +EU4 plan-2 C10 0.020 +EU4 plan-2 C11 0.020 +EU4 plan-2 C13 0.020 +EU4 plan-2 C14 0.020 +EU4 plan-2 C15 0.020 +EU4 plan-2 C16 0.020 +EU4 plan-2 C19 0.020 +EU4 plan-2 H12 0.020 +EU4 plan-2 H13 0.020 +EU4 plan-2 N12 0.020 +EU4 plan-3 C02 0.020 +EU4 plan-3 C06 0.020 +EU4 plan-3 C07 0.020 +EU4 plan-3 C29 0.020 +EU4 plan-3 C30 0.020 +EU4 plan-3 C34 0.020 +EU4 plan-3 N04 0.020 +EU4 plan-3 N05 0.020 +EU4 plan-3 N31 0.020 +EU4 plan-4 C13 0.020 +EU4 plan-4 C19 0.020 +EU4 plan-4 C20 0.020 +EU4 plan-4 C21 0.020 +EU4 plan-4 C22 0.020 +EU4 plan-4 C23 0.020 +EU4 plan-4 C24 0.020 +EU4 plan-4 C25 0.020 +EU4 plan-4 H16 0.020 +EU4 plan-4 H2 0.020 +EU4 plan-4 H3 0.020 +EU4 plan-4 H4 0.020 +EU4 plan-5 C06 0.020 +EU4 plan-5 C29 0.020 +EU4 plan-5 C30 0.020 +EU4 plan-5 C32 0.020 +EU4 plan-5 C34 0.020 +EU4 plan-5 H17 0.020 +EU4 plan-5 N04 0.020 +EU4 plan-5 N31 0.020 +EU4 plan-5 N33 0.020 +EU4 plan-5 N35 0.020 +EU4 plan-6 C34 0.020 +EU4 plan-6 H18 0.020 +EU4 plan-6 H19 0.020 +EU4 plan-6 N35 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +EU4 ring-1 C10 YES +EU4 ring-1 C15 YES +EU4 ring-1 C17 YES +EU4 ring-1 C09 YES +EU4 ring-1 C16 YES +EU4 ring-1 C18 YES +EU4 ring-2 C10 YES +EU4 ring-2 N12 YES +EU4 ring-2 C13 YES +EU4 ring-2 C15 YES +EU4 ring-2 C11 YES +EU4 ring-2 C14 YES +EU4 ring-3 C06 YES +EU4 ring-3 C29 YES +EU4 ring-3 C30 YES +EU4 ring-3 N04 YES +EU4 ring-3 N05 YES +EU4 ring-4 C20 YES +EU4 ring-4 C21 YES +EU4 ring-4 C22 YES +EU4 ring-4 C24 YES +EU4 ring-4 C19 YES +EU4 ring-4 C23 YES +EU4 ring-5 C29 YES +EU4 ring-5 C30 YES +EU4 ring-5 C32 YES +EU4 ring-5 C34 YES +EU4 ring-5 N31 YES +EU4 ring-5 N33 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -EU4 SMILES ACDLabs 12.01 c34c(C#Cc2c1c(ncnc1N)n(C(C)C)n2)cccc3cc(nc4)c5cc(ccc5)C(F)(F)F -EU4 InChI InChI 1.03 InChI=1S/C26H19F3N6/c1-15(2)35-25-23(24(30)32-14-33-25)21(34-35)10-9-16-5-3-6-17-12-22(31-13-20(16)17)18-7-4-8-19(11-18)26(27,28)29/h3-8,11-15H,1-2H3,(H2,30,32,33) -EU4 InChIKey InChI 1.03 OFBWCZMTFNTSHE-UHFFFAOYSA-N -EU4 SMILES_CANONICAL CACTVS 3.385 CC(C)n1nc(C#Cc2cccc3cc(ncc23)c4cccc(c4)C(F)(F)F)c5c(N)ncnc15 -EU4 SMILES CACTVS 3.385 CC(C)n1nc(C#Cc2cccc3cc(ncc23)c4cccc(c4)C(F)(F)F)c5c(N)ncnc15 -EU4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC(C)n1c2c(c(n1)C#Cc3cccc4c3cnc(c4)c5cccc(c5)C(F)(F)F)c(ncn2)N -EU4 SMILES "OpenEye OEToolkits" 2.0.6 CC(C)n1c2c(c(n1)C#Cc3cccc4c3cnc(c4)c5cccc(c5)C(F)(F)F)c(ncn2)N +EU4 SMILES ACDLabs 12.01 "c34c(C#Cc2c1c(ncnc1N)n(C(C)C)n2)cccc3cc(nc4)c5cc(ccc5)C(F)(F)F" +EU4 InChI InChI 1.03 "InChI=1S/C26H19F3N6/c1-15(2)35-25-23(24(30)32-14-33-25)21(34-35)10-9-16-5-3-6-17-12-22(31-13-20(16)17)18-7-4-8-19(11-18)26(27,28)29/h3-8,11-15H,1-2H3,(H2,30,32,33)" +EU4 InChIKey InChI 1.03 OFBWCZMTFNTSHE-UHFFFAOYSA-N +EU4 SMILES_CANONICAL CACTVS 3.385 "CC(C)n1nc(C#Cc2cccc3cc(ncc23)c4cccc(c4)C(F)(F)F)c5c(N)ncnc15" +EU4 SMILES CACTVS 3.385 "CC(C)n1nc(C#Cc2cccc3cc(ncc23)c4cccc(c4)C(F)(F)F)c5c(N)ncnc15" +EU4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)n1c2c(c(n1)C#Cc3cccc4c3cnc(c4)c5cccc(c5)C(F)(F)F)c(ncn2)N" +EU4 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)n1c2c(c(n1)C#Cc3cccc4c3cnc(c4)c5cccc(c5)C(F)(F)F)c(ncn2)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -EU4 acedrg 243 "dictionary generator" -EU4 acedrg_database 11 "data source" -EU4 rdkit 2017.03.2 "Chemoinformatics tool" -EU4 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +EU4 acedrg 326 "dictionary generator" +EU4 acedrg_database 12 "data source" +EU4 rdkit 2023.03.3 "Chemoinformatics tool" +EU4 servalcat 0.4.120 'optimization tool' diff --git a/e/EUB.cif b/e/EUB.cif index c14f0bdb3..15bc34092 100644 --- a/e/EUB.cif +++ b/e/EUB.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,93 +7,131 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -EUB EUB 4-[(2-azanyl-1,3-benzothiazol-6-yl)oxymethyl]benzenecarbonitrile NON-POLYMER 31 20 . -# +EUB EUB "4-[(2-azanyl-1,3-benzothiazol-6-yl)oxymethyl]benzenecarbonitrile" NON-POLYMER 31 20 . + data_comp_EUB -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -EUB CAG C CR16 0 1.001 15.238 32.234 -EUB CAD C CR56 0 1.892 14.188 32.405 -EUB SAC S S2 0 2.757 13.740 33.751 -EUB CAB C CR5 0 3.493 12.442 33.003 -EUB NAA N NH2 0 4.356 11.648 33.627 -EUB NAF N NRD5 0 3.113 12.318 31.751 -EUB CAE C CR56 0 2.193 13.303 31.369 -EUB CAJ C CR16 0 1.582 13.475 30.120 -EUB CAI C CR16 0 0.700 14.509 29.947 -EUB CAH C CR6 0 0.401 15.403 30.998 -EUB OAK O O2 0 -0.468 16.471 30.928 -EUB CAL C CH2 0 -1.095 16.884 29.700 -EUB CAM C CR6 0 -0.089 17.545 28.798 -EUB CAN C CR16 0 0.657 18.622 29.249 -EUB CAO C CR16 0 1.579 19.236 28.438 -EUB CAP C CR6 0 1.775 18.778 27.142 -EUB CAS C CSP 0 2.743 19.418 26.288 -EUB NAT N NSP 0 3.534 19.925 25.625 -EUB CAQ C CR16 0 1.037 17.699 26.673 -EUB CAR C CR16 0 0.110 17.091 27.505 -EUB H1 H H 0 0.808 15.827 32.942 -EUB H2 H H 0 4.517 11.763 34.482 -EUB H3 H H 0 4.762 11.010 33.182 -EUB H4 H H 0 1.773 12.888 29.411 -EUB H5 H H 0 0.291 14.623 29.103 -EUB H6 H H 0 -1.813 17.516 29.902 -EUB H7 H H 0 -1.492 16.111 29.252 -EUB H8 H H 0 0.529 18.939 30.128 -EUB H9 H H 0 2.076 19.966 28.764 -EUB H10 H H 0 1.162 17.380 25.796 -EUB H11 H H 0 -0.391 16.359 27.185 +EUB CAG C1 C CR16 0 1.645 0.665 0.972 +EUB CAD C2 C CR56 0 3.027 0.838 0.935 +EUB SAC S1 S S2 0 4.070 1.470 2.181 +EUB CAB C3 C CR5 0 5.441 1.233 1.106 +EUB NAA N1 N NH2 0 6.673 1.556 1.503 +EUB NAF N2 N N20 0 5.156 0.731 -0.070 +EUB CAE C4 C CR56 0 3.789 0.499 -0.187 +EUB CAJ C5 C CR16 0 3.156 -0.028 -1.307 +EUB CAI C6 C CR16 0 1.792 -0.205 -1.287 +EUB CAH C7 C CR6 0 1.033 0.139 -0.152 +EUB OAK O1 O O 0 -0.345 -0.038 -0.127 +EUB CAL C8 C CH2 0 -1.107 -0.574 -1.234 +EUB CAM C9 C CR6 0 -2.556 -0.611 -0.834 +EUB CAN C10 C CR16 0 -3.102 -1.745 -0.257 +EUB CAO C11 C CR16 0 -4.423 -1.786 0.113 +EUB CAP C12 C CR6 0 -5.229 -0.677 -0.088 +EUB CAS C13 C CSP 0 -6.616 -0.715 0.299 +EUB NAT N3 N NSP 0 -7.717 -0.745 0.606 +EUB CAQ C14 C CR16 0 -4.700 0.467 -0.661 +EUB CAR C15 C CR16 0 -3.369 0.494 -1.029 +EUB H1 H1 H H 0 1.146 0.898 1.736 +EUB H2 H2 H H 0 6.799 1.886 2.297 +EUB H3 H3 H H 0 7.347 1.436 0.966 +EUB H4 H4 H H 0 3.661 -0.260 -2.070 +EUB H5 H5 H H 0 1.371 -0.563 -2.052 +EUB H6 H6 H H 0 -0.993 -0.008 -2.027 +EUB H7 H7 H H 0 -0.796 -1.479 -1.450 +EUB H8 H8 H H 0 -2.558 -2.504 -0.118 +EUB H9 H9 H H 0 -4.777 -2.568 0.503 +EUB H10 H10 H H 0 -5.243 1.226 -0.801 +EUB H11 H11 H H 0 -3.009 1.274 -1.420 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +EUB CAG C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,2|C<3>} +EUB CAD C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>,1|O<2>} +EUB SAC S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>} +EUB CAB C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH){2|C<3>} +EUB NAA N(C[5a]N[5a]S[5a])(H)2 +EUB NAF N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N){1|H<1>,2|C<3>} +EUB CAE C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>} +EUB CAJ C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|O<2>,1|S<2>,2|C<3>} +EUB CAI C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +EUB CAH C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(OC){1|C<3>,1|H<1>,1|S<2>} +EUB OAK O(C[6a]C[6a]2)(CC[6a]HH) +EUB CAL C(C[6a]C[6a]2)(OC[6a])(H)2 +EUB CAM C[6a](C[6a]C[6a]H)2(CHHO){1|C<3>,2|H<1>} +EUB CAN C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +EUB CAO C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +EUB CAP C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +EUB CAS C(C[6a]C[6a]2)(N) +EUB NAT N(CC[6a]) +EUB CAQ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +EUB CAR C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +EUB H1 H(C[6a]C[5a,6a]C[6a]) +EUB H2 H(NC[5a]H) +EUB H3 H(NC[5a]H) +EUB H4 H(C[6a]C[5a,6a]C[6a]) +EUB H5 H(C[6a]C[6a]2) +EUB H6 H(CC[6a]HO) +EUB H7 H(CC[6a]HO) +EUB H8 H(C[6a]C[6a]2) +EUB H9 H(C[6a]C[6a]2) +EUB H10 H(C[6a]C[6a]2) +EUB H11 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -EUB CAS NAT TRIPLE n 1.149 0.0200 1.149 0.0200 -EUB CAP CAS SINGLE n 1.441 0.0112 1.441 0.0112 -EUB CAP CAQ DOUBLE y 1.386 0.0100 1.386 0.0100 -EUB CAQ CAR SINGLE y 1.383 0.0100 1.383 0.0100 -EUB CAO CAP SINGLE y 1.386 0.0100 1.386 0.0100 -EUB CAM CAR DOUBLE y 1.381 0.0100 1.381 0.0100 -EUB CAN CAO DOUBLE y 1.369 0.0100 1.369 0.0100 -EUB CAM CAN SINGLE y 1.381 0.0100 1.381 0.0100 -EUB CAL CAM SINGLE n 1.502 0.0100 1.502 0.0100 -EUB OAK CAL SINGLE n 1.432 0.0146 1.432 0.0146 -EUB CAJ CAI DOUBLE y 1.366 0.0100 1.366 0.0100 -EUB CAI CAH SINGLE y 1.406 0.0100 1.406 0.0100 -EUB CAE CAJ SINGLE y 1.396 0.0100 1.396 0.0100 -EUB CAH OAK SINGLE n 1.372 0.0110 1.372 0.0110 -EUB CAG CAH DOUBLE y 1.381 0.0100 1.381 0.0100 -EUB NAF CAE SINGLE y 1.391 0.0100 1.391 0.0100 -EUB CAD CAE DOUBLE y 1.385 0.0119 1.385 0.0119 -EUB CAB NAF DOUBLE y 1.300 0.0172 1.300 0.0172 -EUB CAG CAD SINGLE y 1.382 0.0123 1.382 0.0123 -EUB CAD SAC SINGLE y 1.695 0.0200 1.695 0.0200 -EUB SAC CAB SINGLE y 1.695 0.0200 1.695 0.0200 -EUB CAB NAA SINGLE n 1.328 0.0105 1.328 0.0105 -EUB CAG H1 SINGLE n 1.082 0.0130 0.941 0.0170 -EUB NAA H2 SINGLE n 1.016 0.0100 0.877 0.0200 -EUB NAA H3 SINGLE n 1.016 0.0100 0.877 0.0200 -EUB CAJ H4 SINGLE n 1.082 0.0130 0.940 0.0191 -EUB CAI H5 SINGLE n 1.082 0.0130 0.947 0.0200 -EUB CAL H6 SINGLE n 1.089 0.0100 0.978 0.0133 -EUB CAL H7 SINGLE n 1.089 0.0100 0.978 0.0133 -EUB CAN H8 SINGLE n 1.082 0.0130 0.943 0.0173 -EUB CAO H9 SINGLE n 1.082 0.0130 0.941 0.0168 -EUB CAQ H10 SINGLE n 1.082 0.0130 0.941 0.0168 -EUB CAR H11 SINGLE n 1.082 0.0130 0.943 0.0173 +EUB CAS NAT TRIPLE n 1.143 0.0104 1.143 0.0104 +EUB CAP CAS SINGLE n 1.440 0.0107 1.440 0.0107 +EUB CAP CAQ DOUBLE y 1.386 0.0113 1.386 0.0113 +EUB CAQ CAR SINGLE y 1.382 0.0100 1.382 0.0100 +EUB CAO CAP SINGLE y 1.386 0.0113 1.386 0.0113 +EUB CAM CAR DOUBLE y 1.384 0.0100 1.384 0.0100 +EUB CAN CAO DOUBLE y 1.372 0.0100 1.372 0.0100 +EUB CAM CAN SINGLE y 1.384 0.0100 1.384 0.0100 +EUB CAL CAM SINGLE n 1.501 0.0100 1.501 0.0100 +EUB OAK CAL SINGLE n 1.434 0.0150 1.434 0.0150 +EUB CAJ CAI DOUBLE y 1.376 0.0100 1.376 0.0100 +EUB CAI CAH SINGLE y 1.400 0.0100 1.400 0.0100 +EUB CAE CAJ SINGLE y 1.391 0.0100 1.391 0.0100 +EUB CAH OAK SINGLE n 1.377 0.0100 1.377 0.0100 +EUB CAG CAH DOUBLE y 1.383 0.0100 1.383 0.0100 +EUB NAF CAE SINGLE y 1.391 0.0119 1.391 0.0119 +EUB CAD CAE DOUBLE y 1.399 0.0100 1.399 0.0100 +EUB CAB NAF DOUBLE y 1.309 0.0162 1.309 0.0162 +EUB CAG CAD SINGLE y 1.393 0.0100 1.393 0.0100 +EUB CAD SAC SINGLE y 1.743 0.0100 1.743 0.0100 +EUB SAC CAB SINGLE y 1.758 0.0109 1.758 0.0109 +EUB CAB NAA SINGLE n 1.334 0.0100 1.334 0.0100 +EUB CAG H1 SINGLE n 1.085 0.0150 0.942 0.0114 +EUB NAA H2 SINGLE n 1.013 0.0120 0.869 0.0200 +EUB NAA H3 SINGLE n 1.013 0.0120 0.869 0.0200 +EUB CAJ H4 SINGLE n 1.085 0.0150 0.944 0.0124 +EUB CAI H5 SINGLE n 1.085 0.0150 0.945 0.0140 +EUB CAL H6 SINGLE n 1.092 0.0100 0.980 0.0134 +EUB CAL H7 SINGLE n 1.092 0.0100 0.980 0.0134 +EUB CAN H8 SINGLE n 1.085 0.0150 0.944 0.0143 +EUB CAO H9 SINGLE n 1.085 0.0150 0.943 0.0163 +EUB CAQ H10 SINGLE n 1.085 0.0150 0.943 0.0163 +EUB CAR H11 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -102,58 +139,59 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -EUB CAH CAG CAD 118.138 1.50 -EUB CAH CAG H1 120.785 1.50 -EUB CAD CAG H1 121.077 1.50 -EUB CAE CAD CAG 120.710 1.92 -EUB CAE CAD SAC 108.216 3.00 -EUB CAG CAD SAC 131.074 3.00 -EUB CAD SAC CAB 108.216 3.00 -EUB NAF CAB SAC 108.216 3.00 -EUB NAF CAB NAA 126.822 2.12 -EUB SAC CAB NAA 124.962 3.00 -EUB CAB NAA H2 119.811 1.50 -EUB CAB NAA H3 119.811 1.50 -EUB H2 NAA H3 120.377 1.82 -EUB CAE NAF CAB 106.262 1.50 -EUB CAJ CAE NAF 130.200 1.50 -EUB CAJ CAE CAD 120.710 1.92 -EUB NAF CAE CAD 109.090 1.50 -EUB CAI CAJ CAE 118.106 1.50 -EUB CAI CAJ H4 120.910 1.50 -EUB CAE CAJ H4 120.984 1.50 -EUB CAJ CAI CAH 121.256 1.50 -EUB CAJ CAI H5 119.412 1.50 -EUB CAH CAI H5 119.332 1.50 -EUB CAI CAH OAK 118.776 3.00 -EUB CAI CAH CAG 121.081 1.50 -EUB OAK CAH CAG 120.143 3.00 -EUB CAL OAK CAH 117.234 1.89 -EUB CAM CAL OAK 109.292 2.21 -EUB CAM CAL H6 109.862 1.50 -EUB CAM CAL H7 109.862 1.50 -EUB OAK CAL H6 109.697 1.50 -EUB OAK CAL H7 109.697 1.50 -EUB H6 CAL H7 108.398 1.50 -EUB CAR CAM CAN 118.718 1.50 -EUB CAR CAM CAL 120.641 1.50 -EUB CAN CAM CAL 120.641 1.50 -EUB CAO CAN CAM 120.823 1.50 -EUB CAO CAN H8 119.576 1.50 -EUB CAM CAN H8 119.599 1.50 -EUB CAP CAO CAN 119.790 1.50 -EUB CAP CAO H9 120.368 1.50 -EUB CAN CAO H9 119.842 1.50 -EUB CAS CAP CAQ 119.970 1.50 -EUB CAS CAP CAO 119.970 1.50 -EUB CAQ CAP CAO 120.060 1.50 -EUB NAT CAS CAP 177.968 1.50 -EUB CAP CAQ CAR 119.790 1.50 -EUB CAP CAQ H10 120.368 1.50 -EUB CAR CAQ H10 119.842 1.50 -EUB CAQ CAR CAM 120.823 1.50 -EUB CAQ CAR H11 119.576 1.50 -EUB CAM CAR H11 119.599 1.50 +EUB CAH CAG CAD 117.207 1.50 +EUB CAH CAG H1 121.446 1.50 +EUB CAD CAG H1 121.347 1.50 +EUB CAE CAD CAG 122.048 1.50 +EUB CAE CAD SAC 109.643 1.50 +EUB CAG CAD SAC 128.309 1.50 +EUB CAD SAC CAB 88.932 1.50 +EUB NAF CAB SAC 115.576 1.50 +EUB NAF CAB NAA 124.063 1.50 +EUB SAC CAB NAA 120.371 1.50 +EUB CAB NAA H2 119.761 2.92 +EUB CAB NAA H3 119.761 2.92 +EUB H2 NAA H3 120.479 3.00 +EUB CAE NAF CAB 110.592 1.50 +EUB CAJ CAE NAF 125.301 1.50 +EUB CAJ CAE CAD 119.450 1.50 +EUB NAF CAE CAD 115.249 1.50 +EUB CAI CAJ CAE 119.186 1.50 +EUB CAI CAJ H4 120.677 1.50 +EUB CAE CAJ H4 120.137 1.50 +EUB CAJ CAI CAH 121.091 1.50 +EUB CAJ CAI H5 119.522 1.50 +EUB CAH CAI H5 119.387 1.50 +EUB CAI CAH OAK 115.188 1.50 +EUB CAI CAH CAG 121.018 1.50 +EUB OAK CAH CAG 123.794 3.00 +EUB CAL OAK CAH 116.975 1.50 +EUB CAM CAL OAK 109.078 3.00 +EUB CAM CAL H6 109.908 1.50 +EUB CAM CAL H7 109.908 1.50 +EUB OAK CAL H6 109.776 1.50 +EUB OAK CAL H7 109.776 1.50 +EUB H6 CAL H7 108.452 1.50 +EUB CAR CAM CAN 118.742 1.50 +EUB CAR CAM CAL 120.629 1.89 +EUB CAN CAM CAL 120.629 1.89 +EUB CAO CAN CAM 120.849 1.50 +EUB CAO CAN H8 119.569 1.50 +EUB CAM CAN H8 119.583 1.50 +EUB CAP CAO CAN 119.746 1.50 +EUB CAP CAO H9 120.366 1.50 +EUB CAN CAO H9 119.889 1.50 +EUB CAS CAP CAQ 119.965 1.50 +EUB CAS CAP CAO 119.965 1.50 +EUB CAQ CAP CAO 120.070 1.50 +EUB NAT CAS CAP 180.000 3.00 +EUB CAP CAQ CAR 119.746 1.50 +EUB CAP CAQ H10 120.366 1.50 +EUB CAR CAQ H10 119.889 1.50 +EUB CAQ CAR CAM 120.849 1.50 +EUB CAQ CAR H11 119.569 1.50 +EUB CAM CAR H11 119.583 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -164,80 +202,111 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -EUB const_51 CAE CAD CAG CAH 0.000 10.0 2 -EUB const_12 CAD CAG CAH OAK 180.000 10.0 2 -EUB sp3_sp3_1 CAM CAL OAK CAH 180.000 10.0 3 -EUB sp2_sp3_2 CAR CAM CAL OAK -90.000 10.0 6 -EUB const_49 CAL CAM CAN CAO 180.000 10.0 2 -EUB const_29 CAL CAM CAR CAQ 180.000 10.0 2 -EUB const_43 CAM CAN CAO CAP 0.000 10.0 2 -EUB const_40 CAN CAO CAP CAS 180.000 10.0 2 -EUB other_tor_1 NAT CAS CAP CAQ 90.000 10.0 1 -EUB const_37 CAS CAP CAQ CAR 180.000 10.0 2 -EUB const_31 CAP CAQ CAR CAM 0.000 10.0 2 -EUB const_55 CAE CAD SAC CAB 0.000 10.0 2 -EUB const_sp2_sp2_1 CAG CAD CAE CAJ 0.000 5.0 2 -EUB const_10 NAA CAB SAC CAD 180.000 10.0 2 -EUB sp2_sp2_3 NAF CAB NAA H2 180.000 5.0 2 -EUB const_sp2_sp2_8 NAA CAB NAF CAE 180.000 5.0 2 -EUB const_sp2_sp2_6 CAJ CAE NAF CAB 180.000 5.0 2 -EUB const_25 NAF CAE CAJ CAI 180.000 10.0 2 -EUB const_19 CAH CAI CAJ CAE 0.000 10.0 2 -EUB const_17 OAK CAH CAI CAJ 180.000 10.0 2 -EUB sp2_sp2_1 CAI CAH OAK CAL 180.000 5.0 2 +EUB const_0 CAE CAD CAG CAH 0.000 0.0 1 +EUB const_1 CAD CAG CAH OAK 180.000 0.0 1 +EUB sp2_sp3_1 CAM CAL OAK CAH 180.000 20.0 3 +EUB sp2_sp3_2 CAR CAM CAL OAK -90.000 20.0 6 +EUB const_2 CAL CAM CAN CAO 180.000 0.0 1 +EUB const_3 CAL CAM CAR CAQ 180.000 0.0 1 +EUB const_4 CAM CAN CAO CAP 0.000 0.0 1 +EUB const_5 CAN CAO CAP CAS 180.000 0.0 1 +EUB const_6 CAS CAP CAQ CAR 180.000 0.0 1 +EUB const_7 CAP CAQ CAR CAM 0.000 0.0 1 +EUB const_8 CAE CAD SAC CAB 0.000 0.0 1 +EUB const_9 CAG CAD CAE CAJ 0.000 0.0 1 +EUB const_10 NAA CAB SAC CAD 180.000 0.0 1 +EUB sp2_sp2_1 NAF CAB NAA H2 180.000 5.0 2 +EUB const_11 NAA CAB NAF CAE 180.000 0.0 1 +EUB const_12 CAJ CAE NAF CAB 180.000 0.0 1 +EUB const_13 NAF CAE CAJ CAI 180.000 0.0 1 +EUB const_14 CAH CAI CAJ CAE 0.000 0.0 1 +EUB const_15 OAK CAH CAI CAJ 180.000 0.0 1 +EUB sp2_sp2_2 CAI CAH OAK CAL 180.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -EUB plan-1 CAB 0.020 -EUB plan-1 CAD 0.020 -EUB plan-1 CAE 0.020 -EUB plan-1 CAG 0.020 -EUB plan-1 CAH 0.020 -EUB plan-1 CAI 0.020 -EUB plan-1 CAJ 0.020 -EUB plan-1 H1 0.020 -EUB plan-1 H4 0.020 -EUB plan-1 H5 0.020 -EUB plan-1 NAA 0.020 -EUB plan-1 NAF 0.020 -EUB plan-1 OAK 0.020 -EUB plan-1 SAC 0.020 -EUB plan-2 CAL 0.020 -EUB plan-2 CAM 0.020 -EUB plan-2 CAN 0.020 -EUB plan-2 CAO 0.020 -EUB plan-2 CAP 0.020 -EUB plan-2 CAQ 0.020 -EUB plan-2 CAR 0.020 -EUB plan-2 CAS 0.020 -EUB plan-2 H10 0.020 -EUB plan-2 H11 0.020 -EUB plan-2 H8 0.020 -EUB plan-2 H9 0.020 -EUB plan-3 CAB 0.020 -EUB plan-3 H2 0.020 -EUB plan-3 H3 0.020 -EUB plan-3 NAA 0.020 +EUB plan-1 CAD 0.020 +EUB plan-1 CAE 0.020 +EUB plan-1 CAG 0.020 +EUB plan-1 CAH 0.020 +EUB plan-1 CAI 0.020 +EUB plan-1 CAJ 0.020 +EUB plan-1 H1 0.020 +EUB plan-1 H4 0.020 +EUB plan-1 H5 0.020 +EUB plan-1 NAF 0.020 +EUB plan-1 OAK 0.020 +EUB plan-1 SAC 0.020 +EUB plan-2 CAL 0.020 +EUB plan-2 CAM 0.020 +EUB plan-2 CAN 0.020 +EUB plan-2 CAO 0.020 +EUB plan-2 CAP 0.020 +EUB plan-2 CAQ 0.020 +EUB plan-2 CAR 0.020 +EUB plan-2 CAS 0.020 +EUB plan-2 H10 0.020 +EUB plan-2 H11 0.020 +EUB plan-2 H8 0.020 +EUB plan-2 H9 0.020 +EUB plan-3 CAB 0.020 +EUB plan-3 CAD 0.020 +EUB plan-3 CAE 0.020 +EUB plan-3 CAG 0.020 +EUB plan-3 CAJ 0.020 +EUB plan-3 NAA 0.020 +EUB plan-3 NAF 0.020 +EUB plan-3 SAC 0.020 +EUB plan-4 CAB 0.020 +EUB plan-4 H2 0.020 +EUB plan-4 H3 0.020 +EUB plan-4 NAA 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +EUB ring-1 CAG YES +EUB ring-1 CAD YES +EUB ring-1 CAE YES +EUB ring-1 CAJ YES +EUB ring-1 CAI YES +EUB ring-1 CAH YES +EUB ring-2 CAM YES +EUB ring-2 CAN YES +EUB ring-2 CAO YES +EUB ring-2 CAP YES +EUB ring-2 CAQ YES +EUB ring-2 CAR YES +EUB ring-3 CAD YES +EUB ring-3 SAC YES +EUB ring-3 CAB YES +EUB ring-3 NAF YES +EUB ring-3 CAE YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -EUB InChI InChI 1.03 InChI=1S/C15H11N3OS/c16-8-10-1-3-11(4-2-10)9-19-12-5-6-13-14(7-12)20-15(17)18-13/h1-7H,9H2,(H2,17,18) -EUB InChIKey InChI 1.03 ZIROAUYIWZSHKG-UHFFFAOYSA-N -EUB SMILES_CANONICAL CACTVS 3.385 Nc1sc2cc(OCc3ccc(cc3)C#N)ccc2n1 -EUB SMILES CACTVS 3.385 Nc1sc2cc(OCc3ccc(cc3)C#N)ccc2n1 -EUB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc(ccc1COc2ccc3c(c2)sc(n3)N)C#N -EUB SMILES "OpenEye OEToolkits" 2.0.6 c1cc(ccc1COc2ccc3c(c2)sc(n3)N)C#N +EUB InChI InChI 1.03 "InChI=1S/C15H11N3OS/c16-8-10-1-3-11(4-2-10)9-19-12-5-6-13-14(7-12)20-15(17)18-13/h1-7H,9H2,(H2,17,18)" +EUB InChIKey InChI 1.03 ZIROAUYIWZSHKG-UHFFFAOYSA-N +EUB SMILES_CANONICAL CACTVS 3.385 "Nc1sc2cc(OCc3ccc(cc3)C#N)ccc2n1" +EUB SMILES CACTVS 3.385 "Nc1sc2cc(OCc3ccc(cc3)C#N)ccc2n1" +EUB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1COc2ccc3c(c2)sc(n3)N)C#N" +EUB SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1COc2ccc3c(c2)sc(n3)N)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -EUB acedrg 243 "dictionary generator" -EUB acedrg_database 11 "data source" -EUB rdkit 2017.03.2 "Chemoinformatics tool" -EUB refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +EUB acedrg 326 "dictionary generator" +EUB acedrg_database 12 "data source" +EUB rdkit 2023.03.3 "Chemoinformatics tool" +EUB servalcat 0.4.120 'optimization tool' diff --git a/e/EUR.cif b/e/EUR.cif index ba192bfc5..73515c677 100644 --- a/e/EUR.cif +++ b/e/EUR.cif @@ -7,115 +7,163 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -EUR EUR 4-chloranyl-N-[[4-chloranyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-2-(hydroxymethyl)-1H-imidazole-5-carboxamide NON-POLYMER 42 30 . +EUR EUR "4-chloranyl-N-[[4-chloranyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-2-(hydroxymethyl)-1H-imidazole-5-carboxamide" NON-POLYMER 42 30 . data_comp_EUR loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -EUR O01 O OH1 0 -4.943 71.589 12.046 -EUR C02 C CH2 0 -5.229 71.822 13.415 -EUR C03 C CR5 0 -5.573 70.568 14.145 -EUR N04 N NRD5 0 -5.713 70.464 15.460 -EUR C05 C CR5 0 -6.027 69.167 15.700 -EUR CL1 CL CL 0 -6.297 68.581 17.291 -EUR C07 C CR5 0 -6.075 68.456 14.523 -EUR N08 N NR5 0 -5.788 69.379 13.547 -EUR C09 C C 0 -6.375 67.049 14.232 -EUR O10 O O 0 -6.948 66.746 13.184 -EUR N11 N NH1 0 -6.058 66.149 15.173 -EUR C12 C CH2 0 -6.518 64.765 15.118 -EUR C13 C CR6 0 -7.998 64.641 15.397 -EUR C14 C CR16 0 -8.855 64.069 14.452 -EUR C15 C CR16 0 -10.220 63.953 14.696 -EUR C16 C CR6 0 -10.732 64.417 15.893 -EUR CL2 CL CL 0 -12.429 64.282 16.218 -EUR C18 C CR6 0 -9.904 64.987 16.845 -EUR O19 O O2 0 -10.454 65.450 18.040 -EUR C20 C CR6 0 -10.101 65.004 19.314 -EUR C21 C CR16 0 -9.491 63.790 19.578 -EUR C22 C CR6 0 -9.179 63.448 20.884 -EUR CL3 CL CL 0 -8.411 61.918 21.200 -EUR C24 C CR16 0 -9.471 64.300 21.934 -EUR C25 C CR6 0 -10.086 65.524 21.675 -EUR C28 C CR16 0 -10.399 65.870 20.359 -EUR C26 C CSP 0 -10.400 66.430 22.751 -EUR N27 N NSP 0 -10.661 67.118 23.633 -EUR C29 C CR6 0 -8.548 65.104 16.592 -EUR F30 F F 0 -7.741 65.663 17.516 -EUR H01 H H 0 -4.887 72.352 11.642 -EUR H021 H H 0 -5.970 72.445 13.480 -EUR H022 H H 0 -4.457 72.234 13.832 -EUR H08 H H 0 -5.751 69.213 12.698 -EUR H11 H H 0 -5.547 66.382 15.839 -EUR H121 H H 0 -6.024 64.239 15.781 -EUR H122 H H 0 -6.321 64.394 14.233 -EUR H14 H H 0 -8.506 63.752 13.636 -EUR H15 H H 0 -10.789 63.564 14.058 -EUR H21 H H 0 -9.285 63.195 18.870 -EUR H24 H H 0 -9.254 64.053 22.813 -EUR H28 H H 0 -10.814 66.693 20.176 +EUR O01 O01 O OH1 0 -4.180 72.200 12.727 +EUR C02 C02 C CH2 0 -5.530 71.921 13.058 +EUR C03 C03 C CR5 0 -5.665 70.604 13.746 +EUR N04 N04 N N20 0 -5.254 70.324 14.994 +EUR C05 C05 C CR5 0 -5.574 69.021 15.197 +EUR CL1 CL1 CL CL 0 -5.228 68.235 16.683 +EUR C07 C07 C CR5 0 -6.191 68.475 14.082 +EUR N08 N08 N NH1 0 -6.229 69.514 13.177 +EUR C09 C09 C C 0 -6.729 67.144 13.768 +EUR O10 O10 O O 0 -7.298 66.970 12.686 +EUR N11 N11 N NH1 0 -6.616 66.186 14.705 +EUR C12 C12 C CH2 0 -7.330 64.913 14.652 +EUR C13 C13 C CR6 0 -8.690 65.026 15.296 +EUR C14 C14 C CR16 0 -9.846 65.116 14.530 +EUR C15 C15 C CR16 0 -11.091 65.230 15.120 +EUR C16 C16 C CR6 0 -11.188 65.283 16.488 +EUR CL2 CL2 CL CL 0 -12.738 65.406 17.232 +EUR C18 C18 C CR6 0 -10.069 65.143 17.294 +EUR O19 O19 O O 0 -10.320 65.244 18.669 +EUR C20 C20 C CR6 0 -9.677 64.678 19.777 +EUR C21 C21 C CR16 0 -8.917 63.518 19.724 +EUR C22 C22 C CR6 0 -8.317 63.054 20.873 +EUR CL3 CL3 CL CL 0 -7.386 61.585 20.796 +EUR C24 C24 C CR16 0 -8.428 63.722 22.074 +EUR C25 C25 C CR6 0 -9.174 64.895 22.126 +EUR C28 C28 C CR16 0 -9.791 65.370 20.972 +EUR C26 C26 C CSP 0 -9.310 65.617 23.365 +EUR N27 N27 N NSP 0 -9.417 66.191 24.348 +EUR C29 C29 C CR6 0 -8.812 65.072 16.683 +EUR F30 F30 F F 0 -7.688 64.997 17.433 +EUR H01 H01 H H 0 -4.143 72.958 12.336 +EUR H021 H021 H H 0 -6.077 71.924 12.241 +EUR H022 H022 H H 0 -5.881 72.633 13.639 +EUR H08 H08 H H 0 -6.561 69.470 12.378 +EUR H11 H11 H H 0 -6.076 66.321 15.378 +EUR H121 H121 H H 0 -6.807 64.230 15.123 +EUR H122 H122 H H 0 -7.431 64.625 13.719 +EUR H14 H14 H H 0 -9.782 65.093 13.589 +EUR H15 H15 H H 0 -11.864 65.284 14.592 +EUR H21 H21 H H 0 -8.831 63.040 18.918 +EUR H24 H24 H H 0 -8.004 63.384 22.842 +EUR H28 H28 H H 0 -10.298 66.166 21.005 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +EUR O01 O(CC[5a]HH)(H) +EUR C02 C(C[5a]N[5a]2)(OH)(H)2 +EUR C03 C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CHHO){1|Cl<1>,1|C<3>} +EUR N04 N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C){1|C<3>,1|H<1>} +EUR C05 C[5a](C[5a]N[5a]C)(N[5a]C[5a])(Cl){1|C<4>,1|H<1>} +EUR CL1 Cl(C[5a]C[5a]N[5a]) +EUR C07 C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]H)(CNO){1|C<4>} +EUR N08 N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Cl<1>} +EUR C09 C(C[5a]C[5a]N[5a])(NCH)(O) +EUR O10 O(CC[5a]N) +EUR N11 N(CC[6a]HH)(CC[5a]O)(H) +EUR C12 C(C[6a]C[6a]2)(NCH)(H)2 +EUR C13 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CHHN){1|C<3>,1|H<1>,1|O<2>} +EUR C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|F<1>} +EUR C15 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|O<2>} +EUR C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(Cl){1|C<3>,1|F<1>,1|H<1>} +EUR CL2 Cl(C[6a]C[6a]2) +EUR C18 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]F)(OC[6a]){1|C<3>,1|C<4>,1|H<1>} +EUR O19 O(C[6a]C[6a]2)2 +EUR C20 C[6a](C[6a]C[6a]H)2(OC[6a]){1|Cl<1>,1|C<2>,1|C<3>} +EUR C21 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +EUR C22 C[6a](C[6a]C[6a]H)2(Cl){1|C<2>,1|C<3>,1|O<2>} +EUR CL3 Cl(C[6a]C[6a]2) +EUR C24 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,2|H<1>} +EUR C25 C[6a](C[6a]C[6a]H)2(CN){1|Cl<1>,1|C<3>,1|O<2>} +EUR C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +EUR C26 C(C[6a]C[6a]2)(N) +EUR N27 N(CC[6a]) +EUR C29 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(F){1|Cl<1>,1|C<3>,1|H<1>} +EUR F30 F(C[6a]C[6a]2) +EUR H01 H(OC) +EUR H021 H(CC[5a]HO) +EUR H022 H(CC[5a]HO) +EUR H08 H(N[5a]C[5a]2) +EUR H11 H(NCC) +EUR H121 H(CC[6a]HN) +EUR H122 H(CC[6a]HN) +EUR H14 H(C[6a]C[6a]2) +EUR H15 H(C[6a]C[6a]2) +EUR H21 H(C[6a]C[6a]2) +EUR H24 H(C[6a]C[6a]2) +EUR H28 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -EUR O01 C02 SINGLE n 1.417 0.0100 1.417 0.0100 -EUR C02 C03 SINGLE n 1.489 0.0100 1.489 0.0100 -EUR C03 N04 DOUBLE y 1.324 0.0100 1.324 0.0100 -EUR C03 N08 SINGLE y 1.344 0.0100 1.344 0.0100 -EUR N04 C05 SINGLE y 1.357 0.0100 1.357 0.0100 -EUR C05 CL1 SINGLE n 1.716 0.0100 1.716 0.0100 -EUR C05 C07 DOUBLE y 1.389 0.0200 1.389 0.0200 -EUR C07 N08 SINGLE y 1.375 0.0100 1.375 0.0100 -EUR C07 C09 SINGLE n 1.466 0.0100 1.466 0.0100 -EUR C09 O10 DOUBLE n 1.231 0.0100 1.231 0.0100 -EUR C09 N11 SINGLE n 1.336 0.0100 1.336 0.0100 -EUR N11 C12 SINGLE n 1.458 0.0100 1.458 0.0100 -EUR C12 C13 SINGLE n 1.510 0.0100 1.510 0.0100 -EUR C13 C14 DOUBLE y 1.391 0.0116 1.391 0.0116 -EUR C13 C29 SINGLE y 1.385 0.0121 1.385 0.0121 -EUR C14 C15 SINGLE y 1.380 0.0199 1.380 0.0199 -EUR C15 C16 DOUBLE y 1.379 0.0134 1.379 0.0134 -EUR C16 CL2 SINGLE n 1.733 0.0100 1.733 0.0100 -EUR C16 C18 SINGLE y 1.381 0.0100 1.381 0.0100 -EUR C18 O19 SINGLE n 1.388 0.0129 1.388 0.0129 -EUR C18 C29 DOUBLE y 1.378 0.0100 1.378 0.0100 -EUR O19 C20 SINGLE n 1.390 0.0110 1.390 0.0110 -EUR C20 C21 DOUBLE y 1.377 0.0108 1.377 0.0108 -EUR C20 C28 SINGLE y 1.385 0.0100 1.385 0.0100 -EUR C21 C22 SINGLE y 1.381 0.0107 1.381 0.0107 -EUR C22 CL3 SINGLE n 1.741 0.0100 1.741 0.0100 -EUR C22 C24 DOUBLE y 1.380 0.0117 1.380 0.0117 -EUR C24 C25 SINGLE y 1.391 0.0100 1.391 0.0100 -EUR C25 C28 DOUBLE y 1.393 0.0100 1.393 0.0100 -EUR C25 C26 SINGLE n 1.441 0.0104 1.441 0.0104 -EUR C26 N27 TRIPLE n 1.149 0.0200 1.149 0.0200 -EUR C29 F30 SINGLE n 1.348 0.0100 1.348 0.0100 -EUR O01 H01 SINGLE n 0.970 0.0120 0.866 0.0200 -EUR C02 H021 SINGLE n 1.089 0.0100 0.970 0.0100 -EUR C02 H022 SINGLE n 1.089 0.0100 0.970 0.0100 -EUR N08 H08 SINGLE n 1.016 0.0100 0.866 0.0112 -EUR N11 H11 SINGLE n 1.016 0.0100 0.871 0.0122 -EUR C12 H121 SINGLE n 1.089 0.0100 0.980 0.0169 -EUR C12 H122 SINGLE n 1.089 0.0100 0.980 0.0169 -EUR C14 H14 SINGLE n 1.082 0.0130 0.943 0.0173 -EUR C15 H15 SINGLE n 1.082 0.0130 0.939 0.0200 -EUR C21 H21 SINGLE n 1.082 0.0130 0.947 0.0100 -EUR C24 H24 SINGLE n 1.082 0.0130 0.938 0.0130 -EUR C28 H28 SINGLE n 1.082 0.0130 0.940 0.0117 +EUR O01 C02 SINGLE n 1.418 0.0100 1.418 0.0100 +EUR C02 C03 SINGLE n 1.492 0.0100 1.492 0.0100 +EUR C03 N04 DOUBLE y 1.341 0.0200 1.341 0.0200 +EUR C03 N08 SINGLE y 1.351 0.0200 1.351 0.0200 +EUR N04 C05 SINGLE y 1.357 0.0100 1.357 0.0100 +EUR C05 CL1 SINGLE n 1.716 0.0100 1.716 0.0100 +EUR C05 C07 DOUBLE y 1.384 0.0200 1.384 0.0200 +EUR C07 N08 SINGLE y 1.378 0.0100 1.378 0.0100 +EUR C07 C09 SINGLE n 1.466 0.0104 1.466 0.0104 +EUR C09 O10 DOUBLE n 1.232 0.0107 1.232 0.0107 +EUR C09 N11 SINGLE n 1.337 0.0100 1.337 0.0100 +EUR N11 C12 SINGLE n 1.457 0.0100 1.457 0.0100 +EUR C12 C13 SINGLE n 1.508 0.0100 1.508 0.0100 +EUR C13 C14 DOUBLE y 1.387 0.0126 1.387 0.0126 +EUR C13 C29 SINGLE y 1.390 0.0130 1.390 0.0130 +EUR C14 C15 SINGLE y 1.383 0.0100 1.383 0.0100 +EUR C15 C16 DOUBLE y 1.375 0.0120 1.375 0.0120 +EUR C16 CL2 SINGLE n 1.724 0.0100 1.724 0.0100 +EUR C16 C18 SINGLE y 1.387 0.0100 1.387 0.0100 +EUR C18 O19 SINGLE n 1.390 0.0161 1.390 0.0161 +EUR C18 C29 DOUBLE y 1.391 0.0151 1.391 0.0151 +EUR O19 C20 SINGLE n 1.391 0.0148 1.391 0.0148 +EUR C20 C21 DOUBLE y 1.386 0.0100 1.386 0.0100 +EUR C20 C28 SINGLE y 1.384 0.0100 1.384 0.0100 +EUR C21 C22 SINGLE y 1.379 0.0100 1.379 0.0100 +EUR C22 CL3 SINGLE n 1.741 0.0122 1.741 0.0122 +EUR C22 C24 DOUBLE y 1.380 0.0100 1.380 0.0100 +EUR C24 C25 SINGLE y 1.391 0.0100 1.391 0.0100 +EUR C25 C28 DOUBLE y 1.391 0.0115 1.391 0.0115 +EUR C25 C26 SINGLE n 1.441 0.0105 1.441 0.0105 +EUR C26 N27 TRIPLE n 1.143 0.0104 1.143 0.0104 +EUR C29 F30 SINGLE n 1.353 0.0100 1.353 0.0100 +EUR O01 H01 SINGLE n 0.972 0.0180 0.854 0.0200 +EUR C02 H021 SINGLE n 1.092 0.0100 0.983 0.0200 +EUR C02 H022 SINGLE n 1.092 0.0100 0.983 0.0200 +EUR N08 H08 SINGLE n 1.013 0.0120 0.866 0.0112 +EUR N11 H11 SINGLE n 1.013 0.0120 0.874 0.0194 +EUR C12 H121 SINGLE n 1.092 0.0100 0.981 0.0141 +EUR C12 H122 SINGLE n 1.092 0.0100 0.981 0.0141 +EUR C14 H14 SINGLE n 1.085 0.0150 0.944 0.0143 +EUR C15 H15 SINGLE n 1.085 0.0150 0.938 0.0200 +EUR C21 H21 SINGLE n 1.085 0.0150 0.940 0.0142 +EUR C24 H24 SINGLE n 1.085 0.0150 0.940 0.0158 +EUR C28 H28 SINGLE n 1.085 0.0150 0.944 0.0200 loop_ _chem_comp_angle.comp_id @@ -124,76 +172,76 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -EUR C02 O01 H01 108.651 2.93 -EUR O01 C02 C03 111.688 1.50 -EUR O01 C02 H021 109.239 1.50 -EUR O01 C02 H022 109.239 1.50 -EUR C03 C02 H021 109.684 1.50 -EUR C03 C02 H022 109.684 1.50 -EUR H021 C02 H022 108.172 1.50 -EUR C02 C03 N04 126.166 1.50 -EUR C02 C03 N08 123.906 1.50 -EUR N04 C03 N08 109.928 1.50 -EUR C03 N04 C05 105.024 1.50 -EUR N04 C05 CL1 121.496 1.50 -EUR N04 C05 C07 111.131 1.50 -EUR CL1 C05 C07 127.373 1.50 -EUR C05 C07 N08 106.110 1.61 -EUR C05 C07 C09 131.069 3.00 -EUR N08 C07 C09 122.821 2.56 -EUR C03 N08 C07 107.808 2.04 -EUR C03 N08 H08 126.323 2.25 -EUR C07 N08 H08 125.869 2.32 -EUR C07 C09 O10 120.817 1.50 -EUR C07 C09 N11 116.721 1.50 -EUR O10 C09 N11 122.462 1.50 -EUR C09 N11 C12 121.706 1.50 -EUR C09 N11 H11 119.572 1.52 -EUR C12 N11 H11 118.721 1.76 -EUR N11 C12 C13 112.746 1.93 -EUR N11 C12 H121 108.967 1.50 -EUR N11 C12 H122 108.967 1.50 -EUR C13 C12 H121 109.005 1.50 -EUR C13 C12 H122 109.005 1.50 -EUR H121 C12 H122 107.860 1.50 -EUR C12 C13 C14 120.670 1.50 -EUR C12 C13 C29 121.821 1.50 -EUR C14 C13 C29 117.509 1.50 -EUR C13 C14 C15 120.969 1.50 -EUR C13 C14 H14 119.764 1.50 -EUR C15 C14 H14 119.267 1.50 -EUR C14 C15 C16 119.557 1.50 -EUR C14 C15 H15 120.471 1.50 -EUR C16 C15 H15 119.982 1.50 -EUR C15 C16 CL2 119.851 1.50 -EUR C15 C16 C18 121.530 1.50 -EUR CL2 C16 C18 118.619 1.50 -EUR C16 C18 O19 119.689 2.01 -EUR C16 C18 C29 120.041 1.50 -EUR O19 C18 C29 120.270 1.75 -EUR C18 O19 C20 118.469 2.57 -EUR O19 C20 C21 120.425 3.00 -EUR O19 C20 C28 119.360 3.00 -EUR C21 C20 C28 120.215 1.50 -EUR C20 C21 C22 119.681 1.50 -EUR C20 C21 H21 119.975 1.50 -EUR C22 C21 H21 120.344 1.50 -EUR C21 C22 CL3 119.177 1.50 -EUR C21 C22 C24 121.078 1.50 -EUR CL3 C22 C24 119.745 1.50 -EUR C22 C24 C25 119.541 1.50 -EUR C22 C24 H24 120.009 1.50 -EUR C25 C24 H24 120.450 1.50 -EUR C24 C25 C28 119.359 1.50 -EUR C24 C25 C26 120.652 1.50 -EUR C28 C25 C26 119.989 1.50 -EUR C20 C28 C25 120.125 1.50 -EUR C20 C28 H28 119.808 1.50 -EUR C25 C28 H28 120.067 1.50 -EUR C25 C26 N27 177.968 1.50 -EUR C13 C29 C18 120.385 1.50 -EUR C13 C29 F30 119.906 1.50 -EUR C18 C29 F30 119.710 1.50 +EUR C02 O01 H01 108.835 1.50 +EUR O01 C02 C03 111.612 1.50 +EUR O01 C02 H021 109.702 1.95 +EUR O01 C02 H022 109.702 1.95 +EUR C03 C02 H021 109.651 1.50 +EUR C03 C02 H022 109.651 1.50 +EUR H021 C02 H022 107.191 3.00 +EUR C02 C03 N04 125.891 1.50 +EUR C02 C03 N08 123.925 1.50 +EUR N04 C03 N08 110.184 1.50 +EUR C03 N04 C05 105.270 1.50 +EUR N04 C05 CL1 121.478 1.50 +EUR N04 C05 C07 111.341 1.50 +EUR CL1 C05 C07 127.181 1.50 +EUR C05 C07 N08 104.851 1.50 +EUR C05 C07 C09 131.894 3.00 +EUR N08 C07 C09 123.255 3.00 +EUR C03 N08 C07 108.354 1.50 +EUR C03 N08 H08 126.184 3.00 +EUR C07 N08 H08 125.462 3.00 +EUR C07 C09 O10 120.956 2.26 +EUR C07 C09 N11 116.525 1.96 +EUR O10 C09 N11 122.520 1.50 +EUR C09 N11 C12 122.269 1.50 +EUR C09 N11 H11 118.899 2.25 +EUR C12 N11 H11 118.831 1.50 +EUR N11 C12 C13 112.895 3.00 +EUR N11 C12 H121 108.962 1.50 +EUR N11 C12 H122 108.962 1.50 +EUR C13 C12 H121 108.689 1.50 +EUR C13 C12 H122 108.689 1.50 +EUR H121 C12 H122 107.905 1.50 +EUR C12 C13 C14 120.623 3.00 +EUR C12 C13 C29 121.822 2.53 +EUR C14 C13 C29 117.555 1.50 +EUR C13 C14 C15 120.958 1.50 +EUR C13 C14 H14 119.644 1.50 +EUR C15 C14 H14 119.397 1.50 +EUR C14 C15 C16 119.577 1.50 +EUR C14 C15 H15 120.443 1.50 +EUR C16 C15 H15 119.971 1.50 +EUR C15 C16 CL2 119.709 1.50 +EUR C15 C16 C18 121.488 1.50 +EUR CL2 C16 C18 118.804 1.50 +EUR C16 C18 O19 119.422 3.00 +EUR C16 C18 C29 119.993 1.78 +EUR O19 C18 C29 120.586 3.00 +EUR C18 O19 C20 118.073 3.00 +EUR O19 C20 C21 120.159 3.00 +EUR O19 C20 C28 119.806 3.00 +EUR C21 C20 C28 120.036 1.50 +EUR C20 C21 C22 119.343 1.50 +EUR C20 C21 H21 120.455 1.50 +EUR C22 C21 H21 120.202 1.50 +EUR C21 C22 CL3 118.443 1.50 +EUR C21 C22 C24 122.488 1.50 +EUR CL3 C22 C24 119.069 1.50 +EUR C22 C24 C25 119.127 1.50 +EUR C22 C24 H24 120.062 1.50 +EUR C25 C24 H24 120.810 1.50 +EUR C24 C25 C28 119.204 1.50 +EUR C24 C25 C26 120.547 1.50 +EUR C28 C25 C26 120.249 1.50 +EUR C20 C28 C25 119.801 1.50 +EUR C20 C28 H28 120.053 1.50 +EUR C25 C28 H28 120.145 1.50 +EUR C25 C26 N27 180.000 3.00 +EUR C13 C29 C18 120.437 1.50 +EUR C13 C29 F30 120.045 2.30 +EUR C18 C29 F30 119.518 1.50 loop_ _chem_comp_tor.comp_id @@ -206,31 +254,30 @@ _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period EUR sp3_sp3_1 C03 C02 O01 H01 180.000 10.0 3 -EUR sp2_sp3_8 C09 N11 C12 C13 120.000 10.0 6 -EUR sp2_sp3_14 C14 C13 C12 N11 -90.000 10.0 6 -EUR const_15 C12 C13 C14 C15 180.000 10.0 2 -EUR const_60 C12 C13 C29 F30 0.000 10.0 2 -EUR const_17 C13 C14 C15 C16 0.000 10.0 2 -EUR const_22 C14 C15 C16 CL2 180.000 10.0 2 -EUR const_28 CL2 C16 C18 O19 0.000 10.0 2 -EUR sp2_sp2_9 C16 C18 O19 C20 180.000 5.0 2 -EUR const_32 O19 C18 C29 F30 0.000 10.0 2 -EUR sp2_sp2_11 C21 C20 O19 C18 180.000 5.0 2 -EUR const_35 O19 C20 C21 C22 180.000 10.0 2 -EUR const_63 O19 C20 C28 C25 180.000 10.0 2 -EUR sp2_sp3_2 N04 C03 C02 O01 -90.000 10.0 6 -EUR const_38 C20 C21 C22 CL3 180.000 10.0 2 -EUR const_43 CL3 C22 C24 C25 180.000 10.0 2 -EUR const_46 C22 C24 C25 C26 180.000 10.0 2 -EUR const_51 C26 C25 C28 C20 180.000 10.0 2 -EUR other_tor_1 N27 C26 C25 C24 90.000 10.0 1 -EUR const_sp2_sp2_2 C02 C03 N04 C05 180.000 5.0 2 -EUR const_55 C02 C03 N08 C07 180.000 10.0 2 -EUR const_sp2_sp2_4 CL1 C05 N04 C03 180.000 5.0 2 -EUR const_sp2_sp2_8 CL1 C05 C07 C09 0.000 5.0 2 -EUR const_11 C09 C07 N08 C03 180.000 10.0 2 -EUR sp2_sp2_2 C05 C07 C09 O10 0.000 5.0 2 -EUR sp2_sp2_7 O10 C09 N11 C12 0.000 5.0 2 +EUR sp2_sp3_1 C09 N11 C12 C13 120.000 20.0 6 +EUR sp2_sp3_2 C14 C13 C12 N11 -90.000 20.0 6 +EUR const_0 C12 C13 C14 C15 180.000 0.0 1 +EUR const_1 C12 C13 C29 F30 0.000 0.0 1 +EUR const_2 C13 C14 C15 C16 0.000 0.0 1 +EUR const_3 C14 C15 C16 CL2 180.000 0.0 1 +EUR const_4 CL2 C16 C18 O19 0.000 0.0 1 +EUR sp2_sp2_1 C16 C18 O19 C20 180.000 5.0 2 +EUR const_5 O19 C18 C29 F30 0.000 0.0 1 +EUR sp2_sp2_2 C21 C20 O19 C18 180.000 5.0 2 +EUR const_6 O19 C20 C21 C22 180.000 0.0 1 +EUR const_7 O19 C20 C28 C25 180.000 0.0 1 +EUR sp2_sp3_3 N04 C03 C02 O01 -90.000 20.0 6 +EUR const_8 C20 C21 C22 CL3 180.000 0.0 1 +EUR const_9 CL3 C22 C24 C25 180.000 0.0 1 +EUR const_10 C22 C24 C25 C26 180.000 0.0 1 +EUR const_11 C26 C25 C28 C20 180.000 0.0 1 +EUR const_12 C02 C03 N04 C05 180.000 0.0 1 +EUR const_13 C02 C03 N08 C07 180.000 0.0 1 +EUR const_14 CL1 C05 N04 C03 180.000 0.0 1 +EUR const_15 CL1 C05 C07 C09 0.000 0.0 1 +EUR const_16 C09 C07 N08 C03 180.000 0.0 1 +EUR sp2_sp2_3 C05 C07 C09 O10 0.000 5.0 2 +EUR sp2_sp2_4 O10 C09 N11 C12 0.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id @@ -279,26 +326,49 @@ EUR plan-5 C12 0.020 EUR plan-5 H11 0.020 EUR plan-5 N11 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +EUR ring-1 C13 YES +EUR ring-1 C14 YES +EUR ring-1 C15 YES +EUR ring-1 C16 YES +EUR ring-1 C18 YES +EUR ring-1 C29 YES +EUR ring-2 C20 YES +EUR ring-2 C21 YES +EUR ring-2 C22 YES +EUR ring-2 C24 YES +EUR ring-2 C25 YES +EUR ring-2 C28 YES +EUR ring-3 C03 YES +EUR ring-3 N04 YES +EUR ring-3 C05 YES +EUR ring-3 C07 YES +EUR ring-3 N08 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -EUR SMILES ACDLabs 12.01 Clc3nc(nc3C(=O)NCc2ccc(Cl)c(Oc1cc(C#N)cc(Cl)c1)c2F)CO -EUR InChI InChI 1.03 InChI=1S/C19H12Cl3FN4O3/c20-11-3-9(6-24)4-12(5-11)30-17-13(21)2-1-10(15(17)23)7-25-19(29)16-18(22)27-14(8-28)26-16/h1-5,28H,7-8H2,(H,25,29)(H,26,27) -EUR InChIKey InChI 1.03 AASNTQJUPFQRBO-UHFFFAOYSA-N -EUR SMILES_CANONICAL CACTVS 3.385 OCc1[nH]c(C(=O)NCc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2F)c(Cl)n1 -EUR SMILES CACTVS 3.385 OCc1[nH]c(C(=O)NCc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2F)c(Cl)n1 -EUR SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cc(c(c(c1CNC(=O)c2c(nc([nH]2)CO)Cl)F)Oc3cc(cc(c3)Cl)C#N)Cl -EUR SMILES "OpenEye OEToolkits" 1.9.2 c1cc(c(c(c1CNC(=O)c2c(nc([nH]2)CO)Cl)F)Oc3cc(cc(c3)Cl)C#N)Cl +EUR SMILES ACDLabs 12.01 "Clc3nc(nc3C(=O)NCc2ccc(Cl)c(Oc1cc(C#N)cc(Cl)c1)c2F)CO" +EUR InChI InChI 1.03 "InChI=1S/C19H12Cl3FN4O3/c20-11-3-9(6-24)4-12(5-11)30-17-13(21)2-1-10(15(17)23)7-25-19(29)16-18(22)27-14(8-28)26-16/h1-5,28H,7-8H2,(H,25,29)(H,26,27)" +EUR InChIKey InChI 1.03 AASNTQJUPFQRBO-UHFFFAOYSA-N +EUR SMILES_CANONICAL CACTVS 3.385 "OCc1[nH]c(C(=O)NCc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2F)c(Cl)n1" +EUR SMILES CACTVS 3.385 "OCc1[nH]c(C(=O)NCc2ccc(Cl)c(Oc3cc(Cl)cc(c3)C#N)c2F)c(Cl)n1" +EUR SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(c(c1CNC(=O)c2c(nc([nH]2)CO)Cl)F)Oc3cc(cc(c3)Cl)C#N)Cl" +EUR SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(c(c1CNC(=O)c2c(nc([nH]2)CO)Cl)F)Oc3cc(cc(c3)Cl)C#N)Cl" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -EUR acedrg 243 "dictionary generator" -EUR acedrg_database 11 "data source" -EUR rdkit 2017.03.2 "Chemoinformatics tool" -EUR refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +EUR acedrg 326 "dictionary generator" +EUR acedrg_database 12 "data source" +EUR rdkit 2023.03.3 "Chemoinformatics tool" +EUR servalcat 0.4.120 'optimization tool' diff --git a/f/F0H.cif b/f/F0H.cif index 1f1fc57d3..4ece56331 100644 --- a/f/F0H.cif +++ b/f/F0H.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,195 +7,283 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -F0H F0H "[(1~{R},4~{Z})-cyclooct-4-en-1-yl] ~{N}-[4-[4-[[4-[1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-2-oxidanylidene-pyridin-4-yl]pyrimidin-2-yl]amino]pyridin-2-yl]but-3-ynyl]carbamate" NON-POLYMER 81 47 . -# +F0H F0H "[(1~{R},4~{Z})-cyclooct-4-en-1-yl] ~{N}-[4-[4-[[4-[1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-2-oxidanylidene-pyridin-4-yl]pyrimidin-2-yl]amino]pyridin-2-yl]but-3-ynyl]carbamate" NON-POLYMER 81 47 . + data_comp_F0H -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -F0H C2 C CH2 0 4.327 10.198 43.446 -F0H C3 C CH1 0 4.714 9.290 44.611 -F0H C5 C CR16 0 4.327 9.486 47.096 -F0H C6 C CR16 0 4.433 10.145 48.318 -F0H C7 C CR6 0 5.068 11.375 48.378 -F0H C11 C CR16 0 5.483 11.281 46.013 -F0H C13 C CR16 0 7.094 9.087 44.059 -F0H C14 C CR16 0 8.217 8.401 43.768 -F0H C15 C CR6 0 8.203 7.008 43.701 -F0H C16 C CR16 0 7.003 6.344 43.941 -F0H C19 C CR6 0 9.436 6.242 43.381 -F0H C21 C CR16 0 11.061 4.582 43.797 -F0H C23 C CR6 0 11.211 5.906 41.942 -F0H C25 C CR6 0 12.107 7.535 40.247 -F0H C26 C CR16 0 11.146 8.133 39.428 -F0H C27 C CR16 0 11.399 9.380 38.910 -F0H C31 C CSP 0 15.848 10.662 40.133 -F0H C35 C C 0 19.884 12.888 41.869 -F0H C38 C CH1 0 22.291 13.025 41.798 -F0H C39 C CH2 0 22.668 13.881 43.003 -F0H C40 C CH2 0 24.148 13.928 43.383 -F0H C42 C C1 0 25.621 15.024 41.643 -F0H C43 C C1 0 25.100 14.772 40.467 -F0H O1 O OH1 0 3.976 9.434 42.300 -F0H C4 C CR6 0 4.848 10.041 45.931 -F0H CL8 CL CL 0 5.218 12.222 49.877 -F0H C9 C CR6 0 5.582 11.921 47.229 -F0H F10 F F 0 6.202 13.121 47.287 -F0H N12 N NR6 0 5.899 8.458 44.298 -F0H C17 C CR6 0 5.802 7.053 44.250 -F0H O18 O O 0 4.713 6.498 44.471 -F0H C20 C CR16 0 9.902 5.222 44.199 -F0H N22 N NRD6 0 11.733 4.897 42.687 -F0H N24 N NH1 0 11.874 6.254 40.796 -F0H N28 N NRD6 0 12.537 10.058 39.156 -F0H C29 C CR6 0 13.474 9.488 39.949 -F0H C30 C CSP 0 14.673 10.244 40.187 -F0H C32 C CH2 0 16.950 11.627 39.921 -F0H C33 C CH2 0 17.803 11.789 41.165 -F0H N34 N NH1 0 19.065 12.462 40.887 -F0H O36 O O 0 19.667 12.761 43.055 -F0H O37 O O2 0 20.975 13.482 41.343 -F0H C41 C CH2 0 24.891 15.167 42.944 -F0H C44 C CH2 0 23.656 14.518 40.159 -F0H C45 C CH2 0 23.219 13.102 40.588 -F0H C46 C CR16 0 13.291 8.222 40.514 -F0H N47 N NRD6 0 10.087 6.584 42.254 -F0H H49 H H 0 5.073 10.792 43.217 -F0H H50 H H 0 3.562 10.755 43.706 -F0H H51 H H 0 3.934 8.698 44.730 -F0H H52 H H 0 3.894 8.649 47.058 -F0H H53 H H 0 4.077 9.762 49.099 -F0H H54 H H 0 5.854 11.684 45.226 -F0H H55 H H 0 7.127 10.024 44.096 -F0H H56 H H 0 9.019 8.868 43.608 -F0H H57 H H 0 6.983 5.413 43.899 -F0H H59 H H 0 11.399 3.881 44.342 -F0H H61 H H 0 10.339 7.690 39.234 -F0H H62 H H 0 10.747 9.779 38.357 -F0H H68 H H 0 22.228 12.079 42.087 -F0H H69 H H 0 22.355 14.796 42.839 -F0H H70 H H 0 22.169 13.545 43.778 -F0H H72 H H 0 24.594 13.140 43.010 -F0H H71 H H 0 24.213 13.862 44.359 -F0H H75 H H 0 26.560 15.127 41.673 -F0H H76 H H 0 25.699 14.749 39.736 -F0H H48 H H 0 4.011 9.931 41.617 -F0H H58 H H 0 9.454 4.979 44.983 -F0H H60 H H 0 12.195 5.582 40.337 -F0H H64 H H 0 16.570 12.506 39.672 -F0H H63 H H 0 17.521 11.312 39.179 -F0H H65 H H 0 17.992 10.903 41.547 -F0H H66 H H 0 17.304 12.307 41.833 -F0H H67 H H 0 19.295 12.589 40.052 -F0H H74 H H 0 25.542 15.401 43.642 -F0H H73 H H 0 24.258 15.915 42.869 -F0H H77 H H 0 23.515 14.619 39.192 -F0H H78 H H 0 23.105 15.190 40.616 -F0H H79 H H 0 22.766 12.680 39.828 -F0H H80 H H 0 24.020 12.569 40.778 -F0H H81 H H 0 13.952 7.837 41.064 +F0H C2 C1 C CH2 0 4.533 10.655 44.119 +F0H C3 C2 C CH1 0 4.758 9.291 44.789 +F0H C5 C3 C CR16 0 3.591 8.950 47.008 +F0H C6 C4 C CR16 0 3.511 9.049 48.385 +F0H C7 C5 C CR6 0 4.548 9.621 49.090 +F0H C11 C6 C CR16 0 5.742 9.992 47.042 +F0H C13 C7 C CR16 0 7.139 9.072 43.990 +F0H C14 C8 C CR16 0 8.194 8.369 43.576 +F0H C15 C9 C CR6 0 8.158 6.981 43.497 +F0H C16 C10 C CR16 0 6.950 6.360 43.816 +F0H C19 C11 C CR6 0 9.353 6.213 43.016 +F0H C21 C12 C CR16 0 10.717 4.300 42.738 +F0H C23 C13 C CR6 0 11.403 6.318 41.970 +F0H C25 C14 C CR6 0 12.324 8.341 40.696 +F0H C26 C15 C CR16 0 11.156 8.910 40.182 +F0H C27 C16 C CR16 0 11.197 10.157 39.625 +F0H C31 C17 C CSP 0 15.579 11.921 40.046 +F0H C35 C18 C C 0 20.064 12.774 41.826 +F0H C38 C19 C CH1 0 22.480 13.319 42.036 +F0H C39 C20 C CH2 0 22.972 14.747 42.279 +F0H C40 C21 C CH2 0 24.422 14.973 42.727 +F0H C42 C22 C C1 0 26.006 14.115 40.831 +F0H C43 C23 C C1 0 25.429 13.152 40.115 +F0H O1 O1 O OH1 0 4.503 10.535 42.704 +F0H C4 C24 C CR6 0 4.703 9.420 46.311 +F0H CL8 CL1 CL CL 0 4.481 9.761 50.812 +F0H C9 C25 C CR6 0 5.647 10.085 48.407 +F0H F10 F1 F F 0 6.654 10.641 49.091 +F0H N12 N1 N NH0 0 5.934 8.483 44.321 +F0H C17 C26 C CR6 0 5.804 7.096 44.257 +F0H O18 O2 O O 0 4.727 6.569 44.566 +F0H C20 C27 C CR16 0 9.548 4.851 43.226 +F0H N22 N2 N N20 0 11.659 4.997 42.108 +F0H N24 N3 N NH1 0 12.356 7.063 41.317 +F0H N28 N4 N N20 0 12.306 10.905 39.583 +F0H C29 C28 C CR6 0 13.436 10.387 40.105 +F0H C30 C29 C CSP 0 14.620 11.213 40.058 +F0H C32 C30 C CH2 0 16.747 12.806 40.051 +F0H C33 C31 C CH2 0 17.660 12.537 41.251 +F0H N34 N5 N NH1 0 18.968 13.174 41.137 +F0H O36 O3 O O 0 20.076 11.866 42.643 +F0H O37 O4 O O 0 21.151 13.546 41.441 +F0H C41 C32 C CH2 0 25.432 15.289 41.603 +F0H C44 C33 C CH2 0 23.966 12.851 39.847 +F0H C45 C34 C CH2 0 23.202 12.346 41.082 +F0H C46 C35 C CR16 0 13.475 9.121 40.682 +F0H N47 N6 N N20 0 10.300 6.937 42.400 +F0H H49 H49 H H 0 3.676 11.031 44.424 +F0H H50 H50 H H 0 5.249 11.277 44.378 +F0H H51 H51 H H 0 3.965 8.760 44.527 +F0H H52 H52 H H 0 2.876 8.556 46.533 +F0H H53 H53 H H 0 2.755 8.729 48.840 +F0H H54 H54 H H 0 6.510 10.321 46.590 +F0H H55 H55 H H 0 7.226 9.994 44.046 +F0H H56 H56 H H 0 8.990 8.830 43.367 +F0H H57 H57 H H 0 6.883 5.433 43.758 +F0H H59 H59 H H 0 10.856 3.373 42.861 +F0H H61 H61 H H 0 10.357 8.419 40.173 +F0H H62 H62 H H 0 10.403 10.511 39.259 +F0H H68 H68 H H 0 22.378 12.876 42.917 +F0H H69 H69 H H 0 22.391 15.144 42.962 +F0H H70 H70 H H 0 22.821 15.261 41.456 +F0H H72 H72 H H 0 24.433 15.719 43.366 +F0H H71 H71 H H 0 24.735 14.177 43.211 +F0H H75 H75 H H 0 26.954 14.057 40.866 +F0H H76 H76 H H 0 26.036 12.550 39.700 +F0H H48 H48 H H 0 4.379 11.299 42.363 +F0H H58 H58 H H 0 8.912 4.323 43.661 +F0H H60 H60 H H 0 13.138 6.662 41.275 +F0H H64 H64 H H 0 17.256 12.676 39.225 +F0H H63 H63 H H 0 16.447 13.737 40.080 +F0H H65 H65 H H 0 17.781 11.567 41.342 +F0H H66 H66 H H 0 17.217 12.861 42.064 +F0H H67 H67 H H 0 19.053 13.863 40.603 +F0H H74 H74 H H 0 25.015 15.907 40.963 +F0H H73 H73 H H 0 26.179 15.790 41.996 +F0H H77 H77 H H 0 23.909 12.160 39.153 +F0H H78 H78 H H 0 23.536 13.657 39.486 +F0H H79 H79 H H 0 23.834 11.816 41.613 +F0H H80 H80 H H 0 22.539 11.718 40.726 +F0H H81 H81 H H 0 14.280 8.782 41.043 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +F0H C2 C(CC[6a]N[6a]H)(OH)(H)2 +F0H C3 C(C[6a]C[6a]2)(N[6a]C[6a]2)(CHHO)(H) +F0H C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|H<1>} +F0H C6 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|F<1>} +F0H C7 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(Cl){1|C<3>,2|H<1>} +F0H C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|Cl<1>,1|C<3>,1|H<1>} +F0H C13 C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(H){1|O<1>,2|C<3>} +F0H C14 C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +F0H C15 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)2{1|N<3>,1|O<1>,2|C<3>,2|H<1>} +F0H C16 C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +F0H C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,1|N<3>,2|C<3>,3|H<1>} +F0H C21 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|N<2>,1|N<3>} +F0H C23 C[6a](N[6a]C[6a])2(NC[6a]H){1|H<1>,2|C<3>} +F0H C25 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<2>,1|H<1>,1|N<2>} +F0H C26 C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +F0H C27 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<2>,1|C<3>,1|N<3>} +F0H C31 C(CC[6a])(CCHH) +F0H C35 C(NCH)(OC)(O) +F0H C38 C(CCHH)2(OC)(H) +F0H C39 C(CCHH)(CCHO)(H)2 +F0H C40 C(CCHH)2(H)2 +F0H C42 C(CCHH)(CCH)(H) +F0H C43 C(CCHH)(CCH)(H) +F0H O1 O(CCHH)(H) +F0H C4 C[6a](C[6a]C[6a]H)2(CN[6a]CH){1|C<3>,1|F<1>,1|H<1>} +F0H CL8 Cl(C[6a]C[6a]2) +F0H C9 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(F){1|C<3>,1|C<4>,1|H<1>} +F0H F10 F(C[6a]C[6a]2) +F0H N12 N[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]CH){1|C<3>,2|H<1>} +F0H C17 C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O){1|H<1>,2|C<3>} +F0H O18 O(C[6a]C[6a]N[6a]) +F0H C20 C[6a](C[6a]C[6a]N[6a])(C[6a]N[6a]H)(H){3|C<3>} +F0H N22 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){1|C<3>,1|H<1>} +F0H N24 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +F0H N28 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +F0H C29 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC){1|C<3>,1|H<1>,1|N<3>} +F0H C30 C(C[6a]C[6a]N[6a])(CC) +F0H C32 C(CHHN)(CC)(H)2 +F0H C33 C(CCHH)(NCH)(H)2 +F0H N34 N(CCHH)(COO)(H) +F0H O36 O(CNO) +F0H O37 O(CCCH)(CNO) +F0H C41 C(CCHH)(CCH)(H)2 +F0H C44 C(CCHH)(CCH)(H)2 +F0H C45 C(CCHH)(CCHO)(H)2 +F0H C46 C[6a](C[6a]C[6a]N)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +F0H N47 N[6a](C[6a]C[6a]2)(C[6a]N[6a]N){1|H<1>,3|C<3>} +F0H H49 H(CCHO) +F0H H50 H(CCHO) +F0H H51 H(CC[6a]N[6a]C) +F0H H52 H(C[6a]C[6a]2) +F0H H53 H(C[6a]C[6a]2) +F0H H54 H(C[6a]C[6a]2) +F0H H55 H(C[6a]C[6a]N[6a]) +F0H H56 H(C[6a]C[6a]2) +F0H H57 H(C[6a]C[6a]2) +F0H H59 H(C[6a]C[6a]N[6a]) +F0H H61 H(C[6a]C[6a]2) +F0H H62 H(C[6a]C[6a]N[6a]) +F0H H68 H(CCCO) +F0H H69 H(CCCH) +F0H H70 H(CCCH) +F0H H72 H(CCCH) +F0H H71 H(CCCH) +F0H H75 H(CCC) +F0H H76 H(CCC) +F0H H48 H(OC) +F0H H58 H(C[6a]C[6a]2) +F0H H60 H(NC[6a]2) +F0H H64 H(CCCH) +F0H H63 H(CCCH) +F0H H65 H(CCHN) +F0H H66 H(CCHN) +F0H H67 H(NCC) +F0H H74 H(CCCH) +F0H H73 H(CCCH) +F0H H77 H(CCCH) +F0H H78 H(CCCH) +F0H H79 H(CCCH) +F0H H80 H(CCCH) +F0H H81 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -F0H C43 C44 SINGLE n 1.497 0.0127 1.497 0.0127 -F0H C42 C43 DOUBLE n 1.308 0.0200 1.308 0.0200 -F0H C44 C45 SINGLE n 1.533 0.0200 1.533 0.0200 -F0H C38 C45 SINGLE n 1.519 0.0167 1.519 0.0167 -F0H C32 C33 SINGLE n 1.511 0.0184 1.511 0.0184 -F0H C33 N34 SINGLE n 1.455 0.0104 1.455 0.0104 -F0H C35 O36 DOUBLE n 1.210 0.0102 1.210 0.0102 -F0H C27 N28 SINGLE y 1.341 0.0102 1.341 0.0102 -F0H N28 C29 DOUBLE y 1.343 0.0145 1.343 0.0145 -F0H C26 C27 DOUBLE y 1.369 0.0100 1.369 0.0100 -F0H C42 C41 SINGLE n 1.497 0.0127 1.497 0.0127 -F0H C31 C32 SINGLE n 1.468 0.0104 1.468 0.0104 -F0H C35 N34 SINGLE n 1.340 0.0141 1.340 0.0141 -F0H C35 O37 SINGLE n 1.347 0.0100 1.347 0.0100 -F0H C31 C30 TRIPLE n 1.192 0.0100 1.192 0.0100 -F0H C29 C30 SINGLE n 1.437 0.0100 1.437 0.0100 -F0H C29 C46 SINGLE y 1.396 0.0100 1.396 0.0100 -F0H C25 C26 SINGLE y 1.394 0.0100 1.394 0.0100 -F0H C38 O37 SINGLE n 1.462 0.0114 1.462 0.0114 -F0H C38 C39 SINGLE n 1.522 0.0100 1.522 0.0100 -F0H C25 C46 DOUBLE y 1.391 0.0105 1.391 0.0105 -F0H C2 O1 SINGLE n 1.421 0.0200 1.421 0.0200 -F0H C25 N24 SINGLE n 1.413 0.0102 1.413 0.0102 -F0H C40 C41 SINGLE n 1.497 0.0200 1.497 0.0200 -F0H C39 C40 SINGLE n 1.519 0.0164 1.519 0.0164 -F0H C23 N24 SINGLE n 1.368 0.0100 1.368 0.0100 -F0H C2 C3 SINGLE n 1.523 0.0115 1.523 0.0115 -F0H C23 N47 DOUBLE y 1.342 0.0119 1.342 0.0119 -F0H C23 N22 SINGLE y 1.353 0.0100 1.353 0.0100 -F0H C19 N47 SINGLE y 1.341 0.0100 1.341 0.0100 -F0H C13 C14 DOUBLE y 1.344 0.0100 1.344 0.0100 -F0H C14 C15 SINGLE y 1.391 0.0109 1.391 0.0109 -F0H C13 N12 SINGLE y 1.363 0.0111 1.363 0.0111 -F0H C21 N22 DOUBLE y 1.331 0.0100 1.331 0.0100 -F0H C15 C19 SINGLE n 1.486 0.0100 1.486 0.0100 -F0H C19 C20 DOUBLE y 1.386 0.0100 1.386 0.0100 -F0H C15 C16 DOUBLE y 1.390 0.0100 1.390 0.0100 -F0H C3 N12 SINGLE n 1.471 0.0104 1.471 0.0104 -F0H N12 C17 SINGLE y 1.399 0.0100 1.399 0.0100 -F0H C3 C4 SINGLE n 1.519 0.0100 1.519 0.0100 -F0H C21 C20 SINGLE y 1.381 0.0100 1.381 0.0100 -F0H C16 C17 SINGLE y 1.426 0.0100 1.426 0.0100 -F0H C17 O18 DOUBLE n 1.240 0.0147 1.240 0.0147 -F0H C11 C4 SINGLE y 1.388 0.0100 1.388 0.0100 -F0H C5 C4 DOUBLE y 1.385 0.0108 1.385 0.0108 -F0H C11 C9 DOUBLE y 1.373 0.0103 1.373 0.0103 -F0H C5 C6 SINGLE y 1.380 0.0199 1.380 0.0199 -F0H C9 F10 SINGLE n 1.351 0.0100 1.351 0.0100 -F0H C7 C9 SINGLE y 1.369 0.0120 1.369 0.0120 -F0H C6 C7 DOUBLE y 1.383 0.0101 1.383 0.0101 -F0H C7 CL8 SINGLE n 1.728 0.0100 1.728 0.0100 -F0H C2 H49 SINGLE n 1.089 0.0100 0.982 0.0200 -F0H C2 H50 SINGLE n 1.089 0.0100 0.982 0.0200 -F0H C3 H51 SINGLE n 1.089 0.0100 0.989 0.0189 -F0H C5 H52 SINGLE n 1.082 0.0130 0.943 0.0173 -F0H C6 H53 SINGLE n 1.082 0.0130 0.939 0.0155 -F0H C11 H54 SINGLE n 1.082 0.0130 0.961 0.0200 -F0H C13 H55 SINGLE n 1.082 0.0130 0.940 0.0134 -F0H C14 H56 SINGLE n 1.082 0.0130 0.942 0.0197 -F0H C16 H57 SINGLE n 1.082 0.0130 0.932 0.0100 -F0H C21 H59 SINGLE n 1.082 0.0130 0.950 0.0100 -F0H C26 H61 SINGLE n 1.082 0.0130 0.940 0.0166 -F0H C27 H62 SINGLE n 1.082 0.0130 0.944 0.0200 -F0H C38 H68 SINGLE n 1.089 0.0100 0.990 0.0148 -F0H C39 H69 SINGLE n 1.089 0.0100 0.981 0.0160 -F0H C39 H70 SINGLE n 1.089 0.0100 0.981 0.0160 -F0H C40 H72 SINGLE n 1.089 0.0100 0.980 0.0160 -F0H C40 H71 SINGLE n 1.089 0.0100 0.980 0.0160 -F0H C42 H75 SINGLE n 1.082 0.0130 0.945 0.0200 -F0H C43 H76 SINGLE n 1.082 0.0130 0.945 0.0200 -F0H O1 H48 SINGLE n 0.970 0.0120 0.846 0.0200 -F0H C20 H58 SINGLE n 1.082 0.0130 0.935 0.0100 -F0H N24 H60 SINGLE n 1.016 0.0100 0.874 0.0200 -F0H C32 H64 SINGLE n 1.089 0.0100 0.983 0.0183 -F0H C32 H63 SINGLE n 1.089 0.0100 0.983 0.0183 -F0H C33 H65 SINGLE n 1.089 0.0100 0.981 0.0150 -F0H C33 H66 SINGLE n 1.089 0.0100 0.981 0.0150 -F0H N34 H67 SINGLE n 1.016 0.0100 0.872 0.0200 -F0H C41 H74 SINGLE n 1.089 0.0100 0.983 0.0180 -F0H C41 H73 SINGLE n 1.089 0.0100 0.983 0.0180 -F0H C44 H77 SINGLE n 1.089 0.0100 0.983 0.0180 -F0H C44 H78 SINGLE n 1.089 0.0100 0.983 0.0180 -F0H C45 H79 SINGLE n 1.089 0.0100 0.980 0.0160 -F0H C45 H80 SINGLE n 1.089 0.0100 0.980 0.0160 -F0H C46 H81 SINGLE n 1.082 0.0130 0.942 0.0168 +F0H C43 C44 SINGLE n 1.501 0.0200 1.501 0.0200 +F0H C42 C43 DOUBLE n 1.323 0.0129 1.323 0.0129 +F0H C44 C45 SINGLE n 1.531 0.0110 1.531 0.0110 +F0H C38 C45 SINGLE n 1.523 0.0147 1.523 0.0147 +F0H C32 C33 SINGLE n 1.527 0.0173 1.527 0.0173 +F0H C33 N34 SINGLE n 1.454 0.0118 1.454 0.0118 +F0H C35 O36 DOUBLE n 1.217 0.0100 1.217 0.0100 +F0H C27 N28 SINGLE y 1.339 0.0100 1.339 0.0100 +F0H N28 C29 DOUBLE y 1.349 0.0100 1.349 0.0100 +F0H C26 C27 DOUBLE y 1.366 0.0100 1.366 0.0100 +F0H C42 C41 SINGLE n 1.501 0.0200 1.501 0.0200 +F0H C31 C32 SINGLE n 1.465 0.0100 1.465 0.0100 +F0H C35 N34 SINGLE n 1.346 0.0125 1.346 0.0125 +F0H C35 O37 SINGLE n 1.360 0.0192 1.360 0.0192 +F0H C31 C30 TRIPLE n 1.193 0.0100 1.193 0.0100 +F0H C29 C30 SINGLE n 1.445 0.0100 1.445 0.0100 +F0H C29 C46 SINGLE y 1.393 0.0114 1.393 0.0114 +F0H C25 C26 SINGLE y 1.394 0.0100 1.394 0.0100 +F0H C38 O37 SINGLE n 1.463 0.0131 1.463 0.0131 +F0H C38 C39 SINGLE n 1.518 0.0122 1.518 0.0122 +F0H C25 C46 DOUBLE y 1.390 0.0100 1.390 0.0100 +F0H C2 O1 SINGLE n 1.420 0.0161 1.420 0.0161 +F0H C25 N24 SINGLE n 1.414 0.0100 1.414 0.0100 +F0H C40 C41 SINGLE n 1.532 0.0148 1.532 0.0148 +F0H C39 C40 SINGLE n 1.524 0.0117 1.524 0.0117 +F0H C23 N24 SINGLE n 1.369 0.0100 1.369 0.0100 +F0H C2 C3 SINGLE n 1.530 0.0100 1.530 0.0100 +F0H C23 N47 DOUBLE y 1.336 0.0100 1.336 0.0100 +F0H C23 N22 SINGLE y 1.353 0.0100 1.353 0.0100 +F0H C19 N47 SINGLE y 1.341 0.0100 1.341 0.0100 +F0H C13 C14 DOUBLE y 1.335 0.0140 1.335 0.0140 +F0H C14 C15 SINGLE y 1.386 0.0100 1.386 0.0100 +F0H C13 N12 SINGLE y 1.375 0.0109 1.375 0.0109 +F0H C21 N22 DOUBLE y 1.330 0.0100 1.330 0.0100 +F0H C15 C19 SINGLE n 1.486 0.0100 1.486 0.0100 +F0H C19 C20 DOUBLE y 1.385 0.0115 1.385 0.0115 +F0H C15 C16 DOUBLE y 1.388 0.0122 1.388 0.0122 +F0H C3 N12 SINGLE n 1.487 0.0100 1.487 0.0100 +F0H N12 C17 SINGLE y 1.391 0.0100 1.391 0.0100 +F0H C3 C4 SINGLE n 1.521 0.0100 1.521 0.0100 +F0H C21 C20 SINGLE y 1.381 0.0102 1.381 0.0102 +F0H C16 C17 SINGLE y 1.431 0.0100 1.431 0.0100 +F0H C17 O18 DOUBLE n 1.238 0.0141 1.238 0.0141 +F0H C11 C4 SINGLE y 1.389 0.0100 1.389 0.0100 +F0H C5 C4 DOUBLE y 1.391 0.0100 1.391 0.0100 +F0H C11 C9 DOUBLE y 1.372 0.0140 1.372 0.0140 +F0H C5 C6 SINGLE y 1.383 0.0100 1.383 0.0100 +F0H C9 F10 SINGLE n 1.338 0.0182 1.338 0.0182 +F0H C7 C9 SINGLE y 1.376 0.0123 1.376 0.0123 +F0H C6 C7 DOUBLE y 1.380 0.0110 1.380 0.0110 +F0H C7 CL8 SINGLE n 1.729 0.0100 1.729 0.0100 +F0H C2 H49 SINGLE n 1.092 0.0100 0.984 0.0200 +F0H C2 H50 SINGLE n 1.092 0.0100 0.984 0.0200 +F0H C3 H51 SINGLE n 1.092 0.0100 0.991 0.0169 +F0H C5 H52 SINGLE n 1.085 0.0150 0.944 0.0143 +F0H C6 H53 SINGLE n 1.085 0.0150 0.939 0.0161 +F0H C11 H54 SINGLE n 1.085 0.0150 0.951 0.0200 +F0H C13 H55 SINGLE n 1.085 0.0150 0.930 0.0200 +F0H C14 H56 SINGLE n 1.085 0.0150 0.945 0.0200 +F0H C16 H57 SINGLE n 1.085 0.0150 0.932 0.0100 +F0H C21 H59 SINGLE n 1.085 0.0150 0.945 0.0100 +F0H C26 H61 SINGLE n 1.085 0.0150 0.939 0.0137 +F0H C27 H62 SINGLE n 1.085 0.0150 0.943 0.0200 +F0H C38 H68 SINGLE n 1.092 0.0100 0.992 0.0131 +F0H C39 H69 SINGLE n 1.092 0.0100 0.981 0.0141 +F0H C39 H70 SINGLE n 1.092 0.0100 0.981 0.0141 +F0H C40 H72 SINGLE n 1.092 0.0100 0.982 0.0161 +F0H C40 H71 SINGLE n 1.092 0.0100 0.982 0.0161 +F0H C42 H75 SINGLE n 1.085 0.0150 0.950 0.0200 +F0H C43 H76 SINGLE n 1.085 0.0150 0.950 0.0200 +F0H O1 H48 SINGLE n 0.972 0.0180 0.846 0.0200 +F0H C20 H58 SINGLE n 1.085 0.0150 0.934 0.0100 +F0H N24 H60 SINGLE n 1.013 0.0120 0.876 0.0200 +F0H C32 H64 SINGLE n 1.092 0.0100 0.979 0.0200 +F0H C32 H63 SINGLE n 1.092 0.0100 0.979 0.0200 +F0H C33 H65 SINGLE n 1.092 0.0100 0.981 0.0180 +F0H C33 H66 SINGLE n 1.092 0.0100 0.981 0.0180 +F0H N34 H67 SINGLE n 1.013 0.0120 0.871 0.0200 +F0H C41 H74 SINGLE n 1.092 0.0100 0.981 0.0200 +F0H C41 H73 SINGLE n 1.092 0.0100 0.981 0.0200 +F0H C44 H77 SINGLE n 1.092 0.0100 0.981 0.0200 +F0H C44 H78 SINGLE n 1.092 0.0100 0.981 0.0200 +F0H C45 H79 SINGLE n 1.092 0.0100 0.980 0.0168 +F0H C45 H80 SINGLE n 1.092 0.0100 0.980 0.0168 +F0H C46 H81 SINGLE n 1.085 0.0150 0.945 0.0181 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -204,151 +291,152 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -F0H O1 C2 C3 111.658 2.49 -F0H O1 C2 H49 109.256 1.50 -F0H O1 C2 H50 109.256 1.50 -F0H C3 C2 H49 109.664 1.50 -F0H C3 C2 H50 109.664 1.50 -F0H H49 C2 H50 108.319 1.50 -F0H C2 C3 N12 112.079 1.50 -F0H C2 C3 C4 111.802 2.54 -F0H C2 C3 H51 106.888 1.50 -F0H N12 C3 C4 113.226 1.55 -F0H N12 C3 H51 109.283 1.50 -F0H C4 C3 H51 106.978 1.50 -F0H C4 C5 C6 120.944 1.50 -F0H C4 C5 H52 119.437 1.50 -F0H C6 C5 H52 119.619 1.50 -F0H C5 C6 C7 119.644 1.50 -F0H C5 C6 H53 120.447 1.50 -F0H C7 C6 H53 119.909 1.50 -F0H C9 C7 C6 119.586 1.50 -F0H C9 C7 CL8 119.696 1.50 -F0H C6 C7 CL8 120.719 1.50 -F0H C4 C11 C9 119.342 1.50 -F0H C4 C11 H54 119.953 1.50 -F0H C9 C11 H54 120.705 1.50 -F0H C14 C13 N12 121.391 1.50 -F0H C14 C13 H55 119.818 1.54 -F0H N12 C13 H55 118.791 1.50 -F0H C13 C14 C15 120.294 1.50 -F0H C13 C14 H56 119.794 1.50 -F0H C15 C14 H56 119.912 1.50 -F0H C14 C15 C19 121.208 1.50 -F0H C14 C15 C16 118.370 1.50 -F0H C19 C15 C16 120.422 1.50 -F0H C15 C16 C17 121.538 1.50 -F0H C15 C16 H57 119.245 1.50 -F0H C17 C16 H57 119.217 1.50 -F0H N47 C19 C15 116.701 1.50 -F0H N47 C19 C20 121.437 1.50 -F0H C15 C19 C20 121.862 1.50 -F0H N22 C21 C20 123.910 1.50 -F0H N22 C21 H59 118.014 1.50 -F0H C20 C21 H59 118.076 1.50 -F0H N24 C23 N47 118.308 2.95 -F0H N24 C23 N22 117.370 2.94 -F0H N47 C23 N22 124.322 1.50 -F0H C26 C25 C46 119.897 2.01 -F0H C26 C25 N24 120.052 2.70 -F0H C46 C25 N24 120.052 2.70 -F0H C27 C26 C25 118.781 1.50 -F0H C27 C26 H61 120.625 1.50 -F0H C25 C26 H61 120.593 1.50 -F0H N28 C27 C26 122.465 1.50 -F0H N28 C27 H62 118.756 1.50 -F0H C26 C27 H62 118.779 1.50 -F0H C32 C31 C30 176.729 1.94 -F0H O36 C35 N34 124.619 1.50 -F0H O36 C35 O37 125.285 1.50 -F0H N34 C35 O37 110.098 1.50 -F0H C45 C38 O37 107.570 1.96 -F0H C45 C38 C39 112.619 2.35 -F0H C45 C38 H68 109.193 1.50 -F0H O37 C38 C39 107.570 1.96 -F0H O37 C38 H68 109.221 1.50 -F0H C39 C38 H68 109.193 1.50 -F0H C38 C39 C40 115.720 1.50 -F0H C38 C39 H69 108.515 1.50 -F0H C38 C39 H70 108.515 1.50 -F0H C40 C39 H69 108.572 1.50 -F0H C40 C39 H70 108.572 1.50 -F0H H69 C39 H70 107.428 1.50 -F0H C41 C40 C39 113.314 2.25 -F0H C41 C40 H72 108.805 1.50 -F0H C41 C40 H71 108.805 1.50 -F0H C39 C40 H72 108.597 1.50 -F0H C39 C40 H71 108.597 1.50 -F0H H72 C40 H71 107.646 1.50 -F0H C43 C42 C41 125.684 3.00 -F0H C43 C42 H75 117.310 2.16 -F0H C41 C42 H75 117.007 1.61 -F0H C44 C43 C42 125.684 3.00 -F0H C44 C43 H76 117.007 1.61 -F0H C42 C43 H76 117.310 2.16 -F0H C2 O1 H48 108.972 3.00 -F0H C3 C4 C11 120.617 1.73 -F0H C3 C4 C5 120.617 1.73 -F0H C11 C4 C5 118.766 1.50 -F0H C11 C9 F10 118.997 1.50 -F0H C11 C9 C7 121.718 1.50 -F0H F10 C9 C7 119.285 1.50 -F0H C13 N12 C3 119.053 1.83 -F0H C13 N12 C17 121.893 1.50 -F0H C3 N12 C17 119.053 1.83 -F0H N12 C17 C16 116.514 1.50 -F0H N12 C17 O18 118.636 1.50 -F0H C16 C17 O18 124.850 1.50 -F0H C19 C20 C21 117.355 1.50 -F0H C19 C20 H58 121.278 1.50 -F0H C21 C20 H58 121.367 1.50 -F0H C23 N22 C21 115.561 1.50 -F0H C25 N24 C23 129.384 1.99 -F0H C25 N24 H60 115.734 1.50 -F0H C23 N24 H60 114.882 1.54 -F0H C27 N28 C29 117.716 1.50 -F0H N28 C29 C30 116.981 1.50 -F0H N28 C29 C46 121.903 1.50 -F0H C30 C29 C46 121.116 1.50 -F0H C31 C30 C29 180.000 3.00 -F0H C33 C32 C31 110.326 2.62 -F0H C33 C32 H64 109.147 1.50 -F0H C33 C32 H63 109.147 1.50 -F0H C31 C32 H64 108.676 3.00 -F0H C31 C32 H63 108.676 3.00 -F0H H64 C32 H63 107.947 1.50 -F0H C32 C33 N34 112.154 1.50 -F0H C32 C33 H65 109.223 1.50 -F0H C32 C33 H66 109.223 1.50 -F0H N34 C33 H65 109.015 1.50 -F0H N34 C33 H66 109.015 1.50 -F0H H65 C33 H66 107.877 1.50 -F0H C33 N34 C35 121.872 1.50 -F0H C33 N34 H67 118.828 1.50 -F0H C35 N34 H67 119.301 1.50 -F0H C35 O37 C38 116.876 1.50 -F0H C42 C41 C40 113.226 1.94 -F0H C42 C41 H74 108.886 1.50 -F0H C42 C41 H73 108.886 1.50 -F0H C40 C41 H74 108.819 1.50 -F0H C40 C41 H73 108.819 1.50 -F0H H74 C41 H73 107.922 1.50 -F0H C43 C44 C45 110.916 3.00 -F0H C43 C44 H77 108.886 1.50 -F0H C43 C44 H78 108.886 1.50 -F0H C45 C44 H77 109.184 1.50 -F0H C45 C44 H78 109.184 1.50 -F0H H77 C44 H78 107.922 1.50 -F0H C44 C45 C38 111.094 2.85 -F0H C44 C45 H79 108.461 1.50 -F0H C44 C45 H80 108.461 1.50 -F0H C38 C45 H79 108.515 1.50 -F0H C38 C45 H80 108.515 1.50 -F0H H79 C45 H80 107.428 1.50 -F0H C29 C46 C25 119.239 1.50 -F0H C29 C46 H81 120.673 1.50 -F0H C25 C46 H81 120.088 1.50 -F0H C23 N47 C19 117.415 1.50 +F0H O1 C2 C3 110.419 3.00 +F0H O1 C2 H49 109.201 1.96 +F0H O1 C2 H50 109.201 1.96 +F0H C3 C2 H49 109.513 1.50 +F0H C3 C2 H50 109.513 1.50 +F0H H49 C2 H50 108.315 1.66 +F0H C2 C3 N12 112.030 2.05 +F0H C2 C3 C4 112.020 3.00 +F0H C2 C3 H51 107.028 1.50 +F0H N12 C3 C4 113.056 1.50 +F0H N12 C3 H51 105.784 1.62 +F0H C4 C3 H51 106.943 1.50 +F0H C4 C5 C6 120.947 1.50 +F0H C4 C5 H52 119.587 1.50 +F0H C6 C5 H52 119.459 1.50 +F0H C5 C6 C7 119.642 1.50 +F0H C5 C6 H53 120.390 1.50 +F0H C7 C6 H53 119.968 1.50 +F0H C9 C7 C6 119.355 1.50 +F0H C9 C7 CL8 119.834 1.50 +F0H C6 C7 CL8 120.810 1.50 +F0H C4 C11 C9 119.485 1.50 +F0H C4 C11 H54 119.851 1.50 +F0H C9 C11 H54 120.664 1.50 +F0H C14 C13 N12 121.346 1.50 +F0H C14 C13 H55 119.966 2.85 +F0H N12 C13 H55 118.688 1.53 +F0H C13 C14 C15 120.223 1.50 +F0H C13 C14 H56 119.934 1.62 +F0H C15 C14 H56 119.843 1.50 +F0H C14 C15 C19 121.233 1.50 +F0H C14 C15 C16 118.361 1.50 +F0H C19 C15 C16 120.406 1.70 +F0H C15 C16 C17 121.635 1.50 +F0H C15 C16 H57 119.203 1.50 +F0H C17 C16 H57 119.162 1.50 +F0H N47 C19 C15 116.586 1.50 +F0H N47 C19 C20 121.442 1.50 +F0H C15 C19 C20 121.965 1.50 +F0H N22 C21 C20 123.578 1.50 +F0H N22 C21 H59 118.260 1.50 +F0H C20 C21 H59 118.162 1.50 +F0H N24 C23 N47 118.763 1.50 +F0H N24 C23 N22 115.278 3.00 +F0H N47 C23 N22 125.959 1.50 +F0H C26 C25 C46 119.913 3.00 +F0H C26 C25 N24 120.044 3.00 +F0H C46 C25 N24 120.044 3.00 +F0H C27 C26 C25 118.976 1.50 +F0H C27 C26 H61 120.577 1.50 +F0H C25 C26 H61 120.456 1.50 +F0H N28 C27 C26 122.582 1.50 +F0H N28 C27 H62 118.689 1.50 +F0H C26 C27 H62 118.728 1.50 +F0H C32 C31 C30 180.000 3.00 +F0H O36 C35 N34 124.636 1.50 +F0H O36 C35 O37 125.337 1.68 +F0H N34 C35 O37 110.027 1.50 +F0H C45 C38 O37 107.219 3.00 +F0H C45 C38 C39 113.771 3.00 +F0H C45 C38 H68 109.367 1.50 +F0H O37 C38 C39 107.219 3.00 +F0H O37 C38 H68 109.256 2.18 +F0H C39 C38 H68 109.367 1.50 +F0H C38 C39 C40 114.002 3.00 +F0H C38 C39 H69 108.718 1.50 +F0H C38 C39 H70 108.718 1.50 +F0H C40 C39 H69 108.648 1.50 +F0H C40 C39 H70 108.648 1.50 +F0H H69 C39 H70 107.489 1.50 +F0H C41 C40 C39 114.584 1.50 +F0H C41 C40 H72 108.616 1.50 +F0H C41 C40 H71 108.616 1.50 +F0H C39 C40 H72 108.671 1.50 +F0H C39 C40 H71 108.671 1.50 +F0H H72 C40 H71 107.566 1.82 +F0H C43 C42 C41 125.838 3.00 +F0H C43 C42 H75 117.175 3.00 +F0H C41 C42 H75 116.987 3.00 +F0H C44 C43 C42 125.838 3.00 +F0H C44 C43 H76 116.987 3.00 +F0H C42 C43 H76 117.175 3.00 +F0H C2 O1 H48 109.103 3.00 +F0H C3 C4 C11 120.577 3.00 +F0H C3 C4 C5 120.577 3.00 +F0H C11 C4 C5 118.845 1.50 +F0H C11 C9 F10 119.033 1.50 +F0H C11 C9 C7 121.732 1.50 +F0H F10 C9 C7 119.235 1.50 +F0H C13 N12 C3 119.040 2.12 +F0H C13 N12 C17 121.920 1.50 +F0H C3 N12 C17 119.040 2.12 +F0H N12 C17 C16 116.515 1.50 +F0H N12 C17 O18 118.603 1.76 +F0H C16 C17 O18 124.882 1.50 +F0H C19 C20 C21 116.927 1.50 +F0H C19 C20 H58 121.502 1.50 +F0H C21 C20 H58 121.571 1.50 +F0H C23 N22 C21 115.307 1.50 +F0H C25 N24 C23 129.169 3.00 +F0H C25 N24 H60 116.032 3.00 +F0H C23 N24 H60 114.799 3.00 +F0H C27 N28 C29 116.842 2.25 +F0H N28 C29 C30 117.314 1.50 +F0H N28 C29 C46 122.186 1.50 +F0H C30 C29 C46 120.499 1.50 +F0H C31 C30 C29 180.000 3.00 +F0H C33 C32 C31 111.766 1.50 +F0H C33 C32 H64 109.061 1.50 +F0H C33 C32 H63 109.061 1.50 +F0H C31 C32 H64 109.104 3.00 +F0H C31 C32 H63 109.104 3.00 +F0H H64 C32 H63 107.997 1.50 +F0H C32 C33 N34 112.055 2.10 +F0H C32 C33 H65 108.933 1.50 +F0H C32 C33 H66 108.933 1.50 +F0H N34 C33 H65 109.114 1.50 +F0H N34 C33 H66 109.114 1.50 +F0H H65 C33 H66 107.932 1.94 +F0H C33 N34 C35 122.240 1.82 +F0H C33 N34 H67 118.738 1.50 +F0H C35 N34 H67 119.022 3.00 +F0H C35 O37 C38 116.784 1.50 +F0H C42 C41 C40 114.050 3.00 +F0H C42 C41 H74 108.809 1.50 +F0H C42 C41 H73 108.809 1.50 +F0H C40 C41 H74 108.792 1.50 +F0H C40 C41 H73 108.792 1.50 +F0H H74 C41 H73 107.682 2.95 +F0H C43 C44 C45 111.383 3.00 +F0H C43 C44 H77 108.809 1.50 +F0H C43 C44 H78 108.809 1.50 +F0H C45 C44 H77 108.632 3.00 +F0H C45 C44 H78 108.632 3.00 +F0H H77 C44 H78 107.682 2.95 +F0H C44 C45 C38 113.717 3.00 +F0H C44 C45 H79 107.945 3.00 +F0H C44 C45 H80 107.945 3.00 +F0H C38 C45 H79 108.718 1.50 +F0H C38 C45 H80 108.718 1.50 +F0H H79 C45 H80 107.489 1.50 +F0H C29 C46 C25 119.492 1.50 +F0H C29 C46 H81 120.558 1.50 +F0H C25 C46 H81 119.950 1.50 +F0H C23 N47 C19 116.786 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -359,53 +447,51 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -F0H sp3_sp3_64 O1 C2 C3 N12 180.000 10.0 3 -F0H sp3_sp3_43 C3 C2 O1 H48 180.000 10.0 3 -F0H const_77 N47 C19 C20 C21 0.000 10.0 2 -F0H const_42 C15 C19 N47 C23 180.000 10.0 2 -F0H const_49 C19 C20 C21 N22 0.000 10.0 2 -F0H const_47 C20 C21 N22 C23 0.000 10.0 2 -F0H const_46 N24 C23 N22 C21 180.000 10.0 2 -F0H sp2_sp2_15 N47 C23 N24 C25 180.000 5.0 2 -F0H const_44 N24 C23 N47 C19 180.000 10.0 2 -F0H const_55 N24 C25 C26 C27 180.000 10.0 2 -F0H sp2_sp2_11 C26 C25 N24 C23 180.000 5.0 2 -F0H const_71 N24 C25 C46 C29 180.000 10.0 2 -F0H const_57 C25 C26 C27 N28 0.000 10.0 2 -F0H const_61 C26 C27 N28 C29 0.000 10.0 2 -F0H other_tor_1 C29 C30 C31 C32 180.000 10.0 1 -F0H sp3_sp3_28 C30 C31 C32 C33 180.000 10.0 3 -F0H sp2_sp2_7 O36 C35 N34 C33 0.000 5.0 2 -F0H sp2_sp2_9 O36 C35 O37 C38 180.000 5.0 2 -F0H sp3_sp3_34 C45 C38 C39 C40 180.000 10.0 3 -F0H sp3_sp3_31 C45 C38 O37 C35 180.000 10.0 3 -F0H sp3_sp3_10 O37 C38 C45 C44 180.000 10.0 3 -F0H sp3_sp3_55 C38 C39 C40 C41 180.000 10.0 3 -F0H sp2_sp3_25 C11 C4 C3 C2 150.000 10.0 6 -F0H sp2_sp3_19 C13 N12 C3 C2 150.000 10.0 6 -F0H sp3_sp3_46 C39 C40 C41 C42 180.000 10.0 3 -F0H sp2_sp2_1 C41 C42 C43 C44 180.000 5.0 2 -F0H sp2_sp3_14 C43 C42 C41 C40 120.000 10.0 6 -F0H sp2_sp3_2 C42 C43 C44 C45 120.000 10.0 6 -F0H const_40 O18 C17 N12 C3 0.000 10.0 2 -F0H const_sp2_sp2_3 C3 C4 C5 C6 180.000 5.0 2 -F0H const_81 C4 C5 C6 C7 0.000 10.0 2 -F0H const_64 C30 C29 N28 C27 180.000 10.0 2 -F0H other_tor_2 C31 C30 C29 N28 90.000 10.0 1 -F0H const_67 C30 C29 C46 C25 180.000 10.0 2 -F0H sp3_sp3_19 C31 C32 C33 N34 180.000 10.0 3 -F0H sp2_sp3_8 C35 N34 C33 C32 120.000 10.0 6 -F0H const_18 C5 C6 C7 CL8 180.000 10.0 2 -F0H sp3_sp3_1 C43 C44 C45 C38 180.000 10.0 3 -F0H const_16 CL8 C7 C9 F10 0.000 10.0 2 -F0H const_sp2_sp2_6 C9 C11 C4 C3 180.000 5.0 2 -F0H const_10 C4 C11 C9 F10 180.000 10.0 2 -F0H const_74 C14 C13 N12 C3 180.000 10.0 2 -F0H const_21 N12 C13 C14 C15 0.000 10.0 2 -F0H const_26 C13 C14 C15 C19 180.000 10.0 2 -F0H sp2_sp2_20 C14 C15 C19 N47 0.000 5.0 2 -F0H const_29 C14 C15 C16 C17 0.000 10.0 2 -F0H const_34 C15 C16 C17 O18 180.000 10.0 2 +F0H sp3_sp3_1 O1 C2 C3 N12 180.000 10.0 3 +F0H sp3_sp3_2 C3 C2 O1 H48 180.000 10.0 3 +F0H const_0 N47 C19 C20 C21 0.000 0.0 1 +F0H const_1 C15 C19 N47 C23 180.000 0.0 1 +F0H const_2 C19 C20 C21 N22 0.000 0.0 1 +F0H const_3 C20 C21 N22 C23 0.000 0.0 1 +F0H const_4 N24 C23 N22 C21 180.000 0.0 1 +F0H sp2_sp2_1 N47 C23 N24 C25 180.000 5.0 2 +F0H const_5 N24 C23 N47 C19 180.000 0.0 1 +F0H const_6 N24 C25 C26 C27 180.000 0.0 1 +F0H sp2_sp2_2 C26 C25 N24 C23 180.000 5.0 2 +F0H const_7 N24 C25 C46 C29 180.000 0.0 1 +F0H const_8 C25 C26 C27 N28 0.000 0.0 1 +F0H const_9 C26 C27 N28 C29 0.000 0.0 1 +F0H sp2_sp2_3 O36 C35 N34 C33 0.000 5.0 2 +F0H sp2_sp2_4 O36 C35 O37 C38 180.000 5.0 2 +F0H sp3_sp3_3 C45 C38 C39 C40 180.000 10.0 3 +F0H sp2_sp3_1 C45 C38 O37 C35 180.000 20.0 3 +F0H sp3_sp3_4 O37 C38 C45 C44 180.000 10.0 3 +F0H sp3_sp3_5 C38 C39 C40 C41 180.000 10.0 3 +F0H sp2_sp3_2 C11 C4 C3 C2 150.000 20.0 6 +F0H sp2_sp3_3 C13 N12 C3 C2 150.000 20.0 6 +F0H sp3_sp3_6 C39 C40 C41 C42 180.000 10.0 3 +F0H sp2_sp2_5 C41 C42 C43 C44 180.000 5.0 2 +F0H sp2_sp3_4 C43 C42 C41 C40 120.000 20.0 6 +F0H sp2_sp3_5 C42 C43 C44 C45 120.000 20.0 6 +F0H const_10 O18 C17 N12 C3 0.000 0.0 1 +F0H const_11 C3 C4 C5 C6 180.000 0.0 1 +F0H const_12 C4 C5 C6 C7 0.000 0.0 1 +F0H const_13 C30 C29 N28 C27 180.000 0.0 1 +F0H const_14 C30 C29 C46 C25 180.000 0.0 1 +F0H sp3_sp3_7 C31 C32 C33 N34 180.000 10.0 3 +F0H sp2_sp3_6 C35 N34 C33 C32 120.000 20.0 6 +F0H const_15 C5 C6 C7 CL8 180.000 0.0 1 +F0H sp3_sp3_8 C43 C44 C45 C38 180.000 10.0 3 +F0H const_16 CL8 C7 C9 F10 0.000 0.0 1 +F0H const_17 C9 C11 C4 C3 180.000 0.0 1 +F0H const_18 C4 C11 C9 F10 180.000 0.0 1 +F0H const_19 C14 C13 N12 C3 180.000 0.0 1 +F0H const_20 N12 C13 C14 C15 0.000 0.0 1 +F0H const_21 C13 C14 C15 C19 180.000 0.0 1 +F0H sp2_sp2_6 C14 C15 C19 N47 0.000 5.0 2 +F0H const_22 C14 C15 C16 C17 0.000 0.0 1 +F0H const_23 C15 C16 C17 O18 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -414,96 +500,131 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -F0H chir_1 C3 N12 C2 C4 positive -F0H chir_2 C38 O37 C45 C39 negative +F0H chir_1 C3 N12 C2 C4 positive +F0H chir_2 C38 O37 C45 C39 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -F0H plan-1 C15 0.020 -F0H plan-1 C19 0.020 -F0H plan-1 C20 0.020 -F0H plan-1 C21 0.020 -F0H plan-1 C23 0.020 -F0H plan-1 H58 0.020 -F0H plan-1 H59 0.020 -F0H plan-1 N22 0.020 -F0H plan-1 N24 0.020 -F0H plan-1 N47 0.020 -F0H plan-2 C25 0.020 -F0H plan-2 C26 0.020 -F0H plan-2 C27 0.020 -F0H plan-2 C29 0.020 -F0H plan-2 C30 0.020 -F0H plan-2 C46 0.020 -F0H plan-2 H61 0.020 -F0H plan-2 H62 0.020 -F0H plan-2 H81 0.020 -F0H plan-2 N24 0.020 -F0H plan-2 N28 0.020 -F0H plan-3 C11 0.020 -F0H plan-3 C3 0.020 -F0H plan-3 C4 0.020 -F0H plan-3 C5 0.020 -F0H plan-3 C6 0.020 -F0H plan-3 C7 0.020 -F0H plan-3 C9 0.020 -F0H plan-3 CL8 0.020 -F0H plan-3 F10 0.020 -F0H plan-3 H52 0.020 -F0H plan-3 H53 0.020 -F0H plan-3 H54 0.020 -F0H plan-4 C13 0.020 -F0H plan-4 C14 0.020 -F0H plan-4 C15 0.020 -F0H plan-4 C16 0.020 -F0H plan-4 C17 0.020 -F0H plan-4 C19 0.020 -F0H plan-4 C3 0.020 -F0H plan-4 H55 0.020 -F0H plan-4 H56 0.020 -F0H plan-4 H57 0.020 -F0H plan-4 N12 0.020 -F0H plan-4 O18 0.020 -F0H plan-5 C35 0.020 -F0H plan-5 N34 0.020 -F0H plan-5 O36 0.020 -F0H plan-5 O37 0.020 -F0H plan-6 C41 0.020 -F0H plan-6 C42 0.020 -F0H plan-6 C43 0.020 -F0H plan-6 H75 0.020 -F0H plan-7 C42 0.020 -F0H plan-7 C43 0.020 -F0H plan-7 C44 0.020 -F0H plan-7 H76 0.020 -F0H plan-8 C23 0.020 -F0H plan-8 C25 0.020 -F0H plan-8 H60 0.020 -F0H plan-8 N24 0.020 -F0H plan-9 C33 0.020 -F0H plan-9 C35 0.020 -F0H plan-9 H67 0.020 -F0H plan-9 N34 0.020 +F0H plan-1 C15 0.020 +F0H plan-1 C19 0.020 +F0H plan-1 C20 0.020 +F0H plan-1 C21 0.020 +F0H plan-1 C23 0.020 +F0H plan-1 H58 0.020 +F0H plan-1 H59 0.020 +F0H plan-1 N22 0.020 +F0H plan-1 N24 0.020 +F0H plan-1 N47 0.020 +F0H plan-2 C25 0.020 +F0H plan-2 C26 0.020 +F0H plan-2 C27 0.020 +F0H plan-2 C29 0.020 +F0H plan-2 C30 0.020 +F0H plan-2 C46 0.020 +F0H plan-2 H61 0.020 +F0H plan-2 H62 0.020 +F0H plan-2 H81 0.020 +F0H plan-2 N24 0.020 +F0H plan-2 N28 0.020 +F0H plan-3 C11 0.020 +F0H plan-3 C3 0.020 +F0H plan-3 C4 0.020 +F0H plan-3 C5 0.020 +F0H plan-3 C6 0.020 +F0H plan-3 C7 0.020 +F0H plan-3 C9 0.020 +F0H plan-3 CL8 0.020 +F0H plan-3 F10 0.020 +F0H plan-3 H52 0.020 +F0H plan-3 H53 0.020 +F0H plan-3 H54 0.020 +F0H plan-4 C13 0.020 +F0H plan-4 C14 0.020 +F0H plan-4 C15 0.020 +F0H plan-4 C16 0.020 +F0H plan-4 C17 0.020 +F0H plan-4 C19 0.020 +F0H plan-4 C3 0.020 +F0H plan-4 H55 0.020 +F0H plan-4 H56 0.020 +F0H plan-4 H57 0.020 +F0H plan-4 N12 0.020 +F0H plan-4 O18 0.020 +F0H plan-5 C35 0.020 +F0H plan-5 N34 0.020 +F0H plan-5 O36 0.020 +F0H plan-5 O37 0.020 +F0H plan-6 C41 0.020 +F0H plan-6 C42 0.020 +F0H plan-6 C43 0.020 +F0H plan-6 H75 0.020 +F0H plan-7 C42 0.020 +F0H plan-7 C43 0.020 +F0H plan-7 C44 0.020 +F0H plan-7 H76 0.020 +F0H plan-8 C23 0.020 +F0H plan-8 C25 0.020 +F0H plan-8 H60 0.020 +F0H plan-8 N24 0.020 +F0H plan-9 C33 0.020 +F0H plan-9 C35 0.020 +F0H plan-9 H67 0.020 +F0H plan-9 N34 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +F0H ring-1 C19 YES +F0H ring-1 C21 YES +F0H ring-1 C23 YES +F0H ring-1 C20 YES +F0H ring-1 N22 YES +F0H ring-1 N47 YES +F0H ring-2 C25 YES +F0H ring-2 C26 YES +F0H ring-2 C27 YES +F0H ring-2 N28 YES +F0H ring-2 C29 YES +F0H ring-2 C46 YES +F0H ring-3 C5 YES +F0H ring-3 C6 YES +F0H ring-3 C7 YES +F0H ring-3 C11 YES +F0H ring-3 C4 YES +F0H ring-3 C9 YES +F0H ring-4 C13 YES +F0H ring-4 C14 YES +F0H ring-4 C15 YES +F0H ring-4 C16 YES +F0H ring-4 N12 YES +F0H ring-4 C17 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -F0H InChI InChI 1.03 InChI=1S/C35H34ClFN6O4/c36-29-12-11-25(20-30(29)37)32(23-44)43-19-15-24(21-33(43)45)31-14-18-39-34(42-31)41-27-13-17-38-26(22-27)8-6-7-16-40-35(46)47-28-9-4-2-1-3-5-10-28/h1-2,11-15,17-22,28,32,44H,3-5,7,9-10,16,23H2,(H,40,46)(H,38,39,41,42)/b2-1-/t28-,32+/m0/s1 -F0H InChIKey InChI 1.03 ORLWNASDTJFKIF-ABXFUJLBSA-N -F0H SMILES_CANONICAL CACTVS 3.385 OC[C@@H](N1C=CC(=CC1=O)c2ccnc(Nc3ccnc(c3)C#CCCNC(=O)O[C@@H]4CCC\C=C/CC4)n2)c5ccc(Cl)c(F)c5 -F0H SMILES CACTVS 3.385 OC[CH](N1C=CC(=CC1=O)c2ccnc(Nc3ccnc(c3)C#CCCNC(=O)O[CH]4CCCC=CCC4)n2)c5ccc(Cl)c(F)c5 -F0H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc(c(cc1[C@@H](CO)N2C=CC(=CC2=O)c3ccnc(n3)Nc4ccnc(c4)C#CCCNC(=O)O[C@@H]5CCC/C=C\CC5)F)Cl -F0H SMILES "OpenEye OEToolkits" 2.0.6 c1cc(c(cc1C(CO)N2C=CC(=CC2=O)c3ccnc(n3)Nc4ccnc(c4)C#CCCNC(=O)OC5CCCC=CCC5)F)Cl +F0H InChI InChI 1.03 +;InChI=1S/C35H34ClFN6O4/c36-29-12-11-25(20-30(29)37)32(23-44)43-19-15-24(21-33(43)45)31-14-18-39-34(42-31)41-27-13-17-38-26(22-27)8-6-7-16-40-35(46)47-28-9-4-2-1-3-5-10-28/h1-2,11-15,17-22,28,32,44H,3-5,7,9-10,16,23H2,(H,40,46)(H,38,39,41,42)/b2-1-/t28-,32+/m0/s1 +; +F0H InChIKey InChI 1.03 ORLWNASDTJFKIF-ABXFUJLBSA-N +F0H SMILES_CANONICAL CACTVS 3.385 "OC[C@@H](N1C=CC(=CC1=O)c2ccnc(Nc3ccnc(c3)C#CCCNC(=O)O[C@@H]4CCC\C=C/CC4)n2)c5ccc(Cl)c(F)c5" +F0H SMILES CACTVS 3.385 "OC[CH](N1C=CC(=CC1=O)c2ccnc(Nc3ccnc(c3)C#CCCNC(=O)O[CH]4CCCC=CCC4)n2)c5ccc(Cl)c(F)c5" +F0H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1[C@@H](CO)N2C=CC(=CC2=O)c3ccnc(n3)Nc4ccnc(c4)C#CCCNC(=O)O[C@@H]5CCC/C=C\CC5)F)Cl" +F0H SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1C(CO)N2C=CC(=CC2=O)c3ccnc(n3)Nc4ccnc(c4)C#CCCNC(=O)OC5CCCC=CCC5)F)Cl" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -F0H acedrg 243 "dictionary generator" -F0H acedrg_database 11 "data source" -F0H rdkit 2017.03.2 "Chemoinformatics tool" -F0H refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +F0H acedrg 326 "dictionary generator" +F0H acedrg_database 12 "data source" +F0H rdkit 2023.03.3 "Chemoinformatics tool" +F0H servalcat 0.4.120 'optimization tool' diff --git a/f/F1Z.cif b/f/F1Z.cif index 25e72dced..55dd84524 100644 --- a/f/F1Z.cif +++ b/f/F1Z.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,109 +7,156 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -F1Z F1Z "ethyl 2-[[(4-aminophenyl)methyl-prop-2-ynyl-carbamoyl]amino]ethanoate" NON-POLYMER 40 21 . -# +F1Z F1Z "ethyl 2-[[(4-aminophenyl)methyl-prop-2-ynyl-carbamoyl]amino]ethanoate" NON-POLYMER 40 21 . + data_comp_F1Z -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -F1Z O2 O O 0 -0.705 17.245 -6.504 -F1Z C4 C C 0 -0.934 18.036 -5.563 -F1Z N N NH1 0 -0.713 17.644 -4.281 -F1Z C3 C CH2 0 -0.337 16.295 -3.924 -F1Z C2 C C 0 -1.479 15.320 -4.010 -F1Z O1 O O 0 -2.623 15.619 -4.209 -F1Z O O O2 0 -1.034 14.080 -3.813 -F1Z C1 C CH2 0 -1.840 12.984 -4.323 -F1Z C C CH3 0 -1.111 11.718 -4.091 -F1Z N1 N N 0 -1.441 19.282 -5.844 -F1Z C5 C CH2 0 -1.787 20.287 -4.819 -F1Z C6 C CSP 0 -0.598 20.959 -4.291 -F1Z C7 C CSP 0 0.355 21.505 -3.864 -F1Z C8 C CH2 0 -1.712 19.718 -7.229 -F1Z C9 C CR6 0 -3.147 19.483 -7.649 -F1Z C14 C CR16 0 -3.648 18.194 -7.784 -F1Z C13 C CR16 0 -4.961 17.969 -8.167 -F1Z C12 C CR6 0 -5.816 19.039 -8.426 -F1Z N2 N NH2 0 -7.120 18.821 -8.806 -F1Z C11 C CR16 0 -5.318 20.334 -8.292 -F1Z C10 C CR16 0 -4.002 20.547 -7.908 -F1Z H1 H H 0 -0.775 18.222 -3.648 -F1Z H2 H H 0 0.007 16.299 -3.009 -F1Z H3 H H 0 0.386 15.997 -4.510 -F1Z H4 H H 0 -2.003 13.105 -5.282 -F1Z H5 H H 0 -2.703 12.961 -3.860 -F1Z H6 H H 0 -1.689 10.968 -4.303 -F1Z H7 H H 0 -0.841 11.665 -3.160 -F1Z H8 H H 0 -0.323 11.689 -4.658 -F1Z H9 H H 0 -2.265 19.852 -4.086 -F1Z H10 H H 0 -2.386 20.956 -5.204 -F1Z H11 H H 0 1.113 21.935 -3.482 -F1Z H12 H H 0 -1.118 19.242 -7.848 -F1Z H13 H H 0 -1.509 20.675 -7.308 -F1Z H14 H H 0 -3.087 17.457 -7.614 -F1Z H15 H H 0 -5.283 17.088 -8.253 -F1Z H16 H H 0 -7.348 18.055 -9.168 -F1Z H17 H H 0 -7.721 19.449 -8.685 -F1Z H18 H H 0 -5.883 21.067 -8.464 -F1Z H19 H H 0 -3.685 21.431 -7.823 +F1Z O2 O1 O O 0 -0.398 1.743 1.298 +F1Z C4 C1 C C 0 -0.033 0.571 1.125 +F1Z N N1 N NH1 0 1.293 0.330 0.939 +F1Z C3 C2 C CH2 0 2.292 1.371 1.038 +F1Z C2 C3 C C 0 3.695 0.903 0.757 +F1Z O1 O2 O O 0 4.276 1.103 -0.273 +F1Z O O3 O O 0 4.181 0.248 1.831 +F1Z C1 C4 C CH2 0 5.549 -0.300 1.863 +F1Z C C5 C CH3 0 5.479 -1.693 2.385 +F1Z N1 N2 N NH0 0 -1.013 -0.420 1.117 +F1Z C5 C6 C CH2 0 -0.701 -1.860 1.076 +F1Z C6 C7 C CSP 0 -0.418 -2.320 -0.289 +F1Z C7 C8 C CSP 0 -0.190 -2.689 -1.383 +F1Z C8 C9 C CH2 0 -2.451 -0.054 1.159 +F1Z C9 C10 C CR6 0 -3.019 0.311 -0.197 +F1Z C14 C11 C CR16 0 -3.137 1.635 -0.593 +F1Z C13 C12 C CR16 0 -3.659 1.969 -1.831 +F1Z C12 C13 C CR6 0 -4.081 0.981 -2.713 +F1Z N2 N3 N NH2 0 -4.605 1.311 -3.954 +F1Z C11 C14 C CR16 0 -3.966 -0.347 -2.318 +F1Z C10 C15 C CR16 0 -3.444 -0.673 -1.079 +F1Z H1 H1 H H 0 1.550 -0.465 0.732 +F1Z H2 H2 H H 0 2.066 2.083 0.403 +F1Z H3 H3 H H 0 2.257 1.752 1.941 +F1Z H4 H4 H H 0 5.945 -0.302 0.966 +F1Z H5 H5 H H 0 6.114 0.249 2.449 +F1Z H6 H6 H H 0 6.369 -2.080 2.397 +F1Z H7 H7 H H 0 4.903 -2.225 1.811 +F1Z H8 H8 H H 0 5.117 -1.684 3.286 +F1Z H9 H9 H H 0 -1.449 -2.387 1.444 +F1Z H10 H10 H H 0 0.086 -2.037 1.643 +F1Z H11 H11 H H 0 -0.005 -2.987 -2.269 +F1Z H12 H12 H H 0 -2.974 -0.803 1.528 +F1Z H13 H13 H H 0 -2.571 0.707 1.772 +F1Z H14 H14 H H 0 -2.856 2.322 -0.010 +F1Z H15 H15 H H 0 -3.730 2.874 -2.082 +F1Z H16 H16 H H 0 -4.675 2.156 -4.197 +F1Z H17 H17 H H 0 -4.870 0.677 -4.508 +F1Z H18 H18 H H 0 -4.247 -1.030 -2.903 +F1Z H19 H19 H H 0 -3.374 -1.581 -0.831 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +F1Z O2 O(CNN) +F1Z C4 C(NCC)(NCH)(O) +F1Z N N(CCHH)(CNO)(H) +F1Z C3 C(COO)(NCH)(H)2 +F1Z C2 C(CHHN)(OC)(O) +F1Z O1 O(CCO) +F1Z O O(CCHH)(CCO) +F1Z C1 C(CH3)(OC)(H)2 +F1Z C C(CHHO)(H)3 +F1Z N1 N(CC[6a]HH)(CCHH)(CNO) +F1Z C5 C(NCC)(CC)(H)2 +F1Z C6 C(CHHN)(CH) +F1Z C7 C(CC)(H) +F1Z C8 C(C[6a]C[6a]2)(NCC)(H)2 +F1Z C9 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +F1Z C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +F1Z C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +F1Z C12 C[6a](C[6a]C[6a]H)2(NHH){1|C<3>,2|H<1>} +F1Z N2 N(C[6a]C[6a]2)(H)2 +F1Z C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +F1Z C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +F1Z H1 H(NCC) +F1Z H2 H(CCHN) +F1Z H3 H(CCHN) +F1Z H4 H(CCHO) +F1Z H5 H(CCHO) +F1Z H6 H(CCHH) +F1Z H7 H(CCHH) +F1Z H8 H(CCHH) +F1Z H9 H(CCHN) +F1Z H10 H(CCHN) +F1Z H11 H(CC) +F1Z H12 H(CC[6a]HN) +F1Z H13 H(CC[6a]HN) +F1Z H14 H(C[6a]C[6a]2) +F1Z H15 H(C[6a]C[6a]2) +F1Z H16 H(NC[6a]H) +F1Z H17 H(NC[6a]H) +F1Z H18 H(C[6a]C[6a]2) +F1Z H19 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -F1Z C12 N2 SINGLE n 1.375 0.0178 1.375 0.0178 -F1Z C12 C11 DOUBLE y 1.390 0.0100 1.390 0.0100 -F1Z C13 C12 SINGLE y 1.390 0.0100 1.390 0.0100 -F1Z C11 C10 SINGLE y 1.383 0.0100 1.383 0.0100 -F1Z C14 C13 DOUBLE y 1.383 0.0100 1.383 0.0100 -F1Z C9 C10 DOUBLE y 1.386 0.0100 1.386 0.0100 -F1Z C9 C14 SINGLE y 1.386 0.0100 1.386 0.0100 -F1Z C8 C9 SINGLE n 1.512 0.0100 1.512 0.0100 -F1Z N1 C8 SINGLE n 1.471 0.0100 1.471 0.0100 -F1Z O2 C4 DOUBLE n 1.243 0.0179 1.243 0.0179 -F1Z C4 N1 SINGLE n 1.348 0.0147 1.348 0.0147 -F1Z N1 C5 SINGLE n 1.457 0.0184 1.457 0.0184 -F1Z C4 N SINGLE n 1.351 0.0100 1.351 0.0100 -F1Z C1 C SINGLE n 1.478 0.0200 1.478 0.0200 -F1Z O C1 SINGLE n 1.451 0.0100 1.451 0.0100 -F1Z C2 O1 DOUBLE n 1.197 0.0100 1.197 0.0100 -F1Z C5 C6 SINGLE n 1.464 0.0100 1.464 0.0100 -F1Z C2 O SINGLE n 1.329 0.0102 1.329 0.0102 -F1Z C3 C2 SINGLE n 1.503 0.0100 1.503 0.0100 -F1Z N C3 SINGLE n 1.442 0.0100 1.442 0.0100 -F1Z C6 C7 TRIPLE n 1.178 0.0107 1.178 0.0107 -F1Z N H1 SINGLE n 1.016 0.0100 0.866 0.0200 -F1Z C3 H2 SINGLE n 1.089 0.0100 0.977 0.0124 -F1Z C3 H3 SINGLE n 1.089 0.0100 0.977 0.0124 -F1Z C1 H4 SINGLE n 1.089 0.0100 0.980 0.0148 -F1Z C1 H5 SINGLE n 1.089 0.0100 0.980 0.0148 -F1Z C H6 SINGLE n 1.089 0.0100 0.971 0.0156 -F1Z C H7 SINGLE n 1.089 0.0100 0.971 0.0156 -F1Z C H8 SINGLE n 1.089 0.0100 0.971 0.0156 -F1Z C5 H9 SINGLE n 1.089 0.0100 0.977 0.0100 -F1Z C5 H10 SINGLE n 1.089 0.0100 0.977 0.0100 -F1Z C7 H11 SINGLE n 1.048 0.0100 0.950 0.0200 -F1Z C8 H12 SINGLE n 1.089 0.0100 0.981 0.0161 -F1Z C8 H13 SINGLE n 1.089 0.0100 0.981 0.0161 -F1Z C14 H14 SINGLE n 1.082 0.0130 0.943 0.0173 -F1Z C13 H15 SINGLE n 1.082 0.0130 0.942 0.0183 -F1Z N2 H16 SINGLE n 1.016 0.0100 0.877 0.0200 -F1Z N2 H17 SINGLE n 1.016 0.0100 0.877 0.0200 -F1Z C11 H18 SINGLE n 1.082 0.0130 0.942 0.0183 -F1Z C10 H19 SINGLE n 1.082 0.0130 0.943 0.0173 +F1Z C12 N2 SINGLE n 1.376 0.0200 1.376 0.0200 +F1Z C12 C11 DOUBLE y 1.389 0.0100 1.389 0.0100 +F1Z C13 C12 SINGLE y 1.389 0.0100 1.389 0.0100 +F1Z C11 C10 SINGLE y 1.384 0.0100 1.384 0.0100 +F1Z C14 C13 DOUBLE y 1.384 0.0100 1.384 0.0100 +F1Z C9 C10 DOUBLE y 1.387 0.0100 1.387 0.0100 +F1Z C9 C14 SINGLE y 1.387 0.0100 1.387 0.0100 +F1Z C8 C9 SINGLE n 1.512 0.0100 1.512 0.0100 +F1Z N1 C8 SINGLE n 1.472 0.0104 1.472 0.0104 +F1Z O2 C4 DOUBLE n 1.235 0.0100 1.235 0.0100 +F1Z C4 N1 SINGLE n 1.368 0.0128 1.368 0.0128 +F1Z N1 C5 SINGLE n 1.464 0.0100 1.464 0.0100 +F1Z C4 N SINGLE n 1.340 0.0134 1.340 0.0134 +F1Z C1 C SINGLE n 1.490 0.0200 1.490 0.0200 +F1Z O C1 SINGLE n 1.456 0.0192 1.456 0.0192 +F1Z C2 O1 DOUBLE n 1.197 0.0109 1.197 0.0109 +F1Z C5 C6 SINGLE n 1.468 0.0100 1.468 0.0100 +F1Z C2 O SINGLE n 1.330 0.0176 1.330 0.0176 +F1Z C3 C2 SINGLE n 1.504 0.0104 1.504 0.0104 +F1Z N C3 SINGLE n 1.428 0.0200 1.428 0.0200 +F1Z C6 C7 TRIPLE n 1.176 0.0105 1.176 0.0105 +F1Z N H1 SINGLE n 1.013 0.0120 0.864 0.0200 +F1Z C3 H2 SINGLE n 1.092 0.0100 0.980 0.0200 +F1Z C3 H3 SINGLE n 1.092 0.0100 0.980 0.0200 +F1Z C1 H4 SINGLE n 1.092 0.0100 0.981 0.0200 +F1Z C1 H5 SINGLE n 1.092 0.0100 0.981 0.0200 +F1Z C H6 SINGLE n 1.092 0.0100 0.971 0.0156 +F1Z C H7 SINGLE n 1.092 0.0100 0.971 0.0156 +F1Z C H8 SINGLE n 1.092 0.0100 0.971 0.0156 +F1Z C5 H9 SINGLE n 1.092 0.0100 0.986 0.0102 +F1Z C5 H10 SINGLE n 1.092 0.0100 0.986 0.0102 +F1Z C7 H11 SINGLE n 1.044 0.0220 0.953 0.0200 +F1Z C8 H12 SINGLE n 1.092 0.0100 0.984 0.0179 +F1Z C8 H13 SINGLE n 1.092 0.0100 0.984 0.0179 +F1Z C14 H14 SINGLE n 1.085 0.0150 0.944 0.0143 +F1Z C13 H15 SINGLE n 1.085 0.0150 0.942 0.0183 +F1Z N2 H16 SINGLE n 1.013 0.0120 0.880 0.0200 +F1Z N2 H17 SINGLE n 1.013 0.0120 0.880 0.0200 +F1Z C11 H18 SINGLE n 1.085 0.0150 0.942 0.0183 +F1Z C10 H19 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -118,72 +164,73 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -F1Z O2 C4 N1 120.897 1.74 -F1Z O2 C4 N 122.009 1.50 -F1Z N1 C4 N 117.094 3.00 -F1Z C4 N C3 122.161 1.63 -F1Z C4 N H1 118.724 1.50 -F1Z C3 N H1 119.124 1.62 -F1Z C2 C3 N 112.245 2.10 -F1Z C2 C3 H2 109.222 1.50 -F1Z C2 C3 H3 109.222 1.50 -F1Z N C3 H2 108.995 1.50 -F1Z N C3 H3 108.995 1.50 -F1Z H2 C3 H3 107.999 1.50 -F1Z O1 C2 O 124.720 1.50 -F1Z O1 C2 C3 125.011 1.50 -F1Z O C2 C3 110.276 1.50 -F1Z C1 O C2 116.371 1.50 -F1Z C C1 O 108.459 2.39 -F1Z C C1 H4 110.009 1.50 -F1Z C C1 H5 110.009 1.50 -F1Z O C1 H4 109.826 1.50 -F1Z O C1 H5 109.826 1.50 -F1Z H4 C1 H5 108.453 1.50 -F1Z C1 C H6 109.517 1.50 -F1Z C1 C H7 109.517 1.50 -F1Z C1 C H8 109.517 1.50 -F1Z H6 C H7 109.410 1.50 -F1Z H6 C H8 109.410 1.50 -F1Z H7 C H8 109.410 1.50 -F1Z C8 N1 C4 121.511 2.13 -F1Z C8 N1 C5 116.793 2.02 -F1Z C4 N1 C5 121.696 2.35 -F1Z N1 C5 C6 111.532 1.60 -F1Z N1 C5 H9 109.115 1.50 -F1Z N1 C5 H10 109.115 1.50 -F1Z C6 C5 H9 109.136 1.50 -F1Z C6 C5 H10 109.136 1.50 -F1Z H9 C5 H10 107.969 1.50 -F1Z C5 C6 C7 178.777 1.50 -F1Z C6 C7 H11 179.517 1.50 -F1Z C9 C8 N1 113.064 1.52 -F1Z C9 C8 H12 108.961 1.50 -F1Z C9 C8 H13 108.961 1.50 -F1Z N1 C8 H12 108.852 1.50 -F1Z N1 C8 H13 108.852 1.50 -F1Z H12 C8 H13 107.928 1.50 -F1Z C10 C9 C14 118.371 1.50 -F1Z C10 C9 C8 120.814 1.50 -F1Z C14 C9 C8 120.814 1.50 -F1Z C13 C14 C9 121.188 1.50 -F1Z C13 C14 H14 119.302 1.50 -F1Z C9 C14 H14 119.511 1.50 -F1Z C12 C13 C14 120.462 1.50 -F1Z C12 C13 H15 119.481 1.50 -F1Z C14 C13 H15 120.057 1.50 -F1Z N2 C12 C11 120.835 1.50 -F1Z N2 C12 C13 120.832 1.50 -F1Z C11 C12 C13 118.329 1.50 -F1Z C12 N2 H16 119.811 2.73 -F1Z C12 N2 H17 119.811 2.73 -F1Z H16 N2 H17 120.379 3.00 -F1Z C12 C11 C10 120.462 1.50 -F1Z C12 C11 H18 119.481 1.50 -F1Z C10 C11 H18 120.057 1.50 -F1Z C11 C10 C9 121.188 1.50 -F1Z C11 C10 H19 119.302 1.50 -F1Z C9 C10 H19 119.511 1.50 +F1Z O2 C4 N1 119.997 3.00 +F1Z O2 C4 N 121.323 2.12 +F1Z N1 C4 N 118.680 3.00 +F1Z C4 N C3 121.471 1.50 +F1Z C4 N H1 118.926 2.72 +F1Z C3 N H1 119.602 1.50 +F1Z C2 C3 N 112.303 3.00 +F1Z C2 C3 H2 109.101 1.50 +F1Z C2 C3 H3 109.101 1.50 +F1Z N C3 H2 108.683 1.50 +F1Z N C3 H3 108.683 1.50 +F1Z H2 C3 H3 107.960 1.50 +F1Z O1 C2 O 124.578 1.50 +F1Z O1 C2 C3 124.869 1.62 +F1Z O C2 C3 110.552 2.19 +F1Z C1 O C2 116.385 2.00 +F1Z C C1 O 108.543 3.00 +F1Z C C1 H4 109.945 1.68 +F1Z C C1 H5 109.945 1.68 +F1Z O C1 H4 109.795 1.50 +F1Z O C1 H5 109.795 1.50 +F1Z H4 C1 H5 108.417 1.56 +F1Z C1 C H6 109.499 1.50 +F1Z C1 C H7 109.499 1.50 +F1Z C1 C H8 109.499 1.50 +F1Z H6 C H7 109.425 1.50 +F1Z H6 C H8 109.425 1.50 +F1Z H7 C H8 109.425 1.50 +F1Z C8 N1 C4 120.832 3.00 +F1Z C8 N1 C5 117.107 1.50 +F1Z C4 N1 C5 122.062 3.00 +F1Z N1 C5 C6 112.049 1.50 +F1Z N1 C5 H9 109.197 1.50 +F1Z N1 C5 H10 109.197 1.50 +F1Z C6 C5 H9 109.146 1.50 +F1Z C6 C5 H10 109.146 1.50 +F1Z H9 C5 H10 107.645 1.50 +F1Z C5 C6 C7 180.000 3.00 +F1Z C6 C7 H11 180.000 3.00 +F1Z C9 C8 N1 113.155 2.48 +F1Z C9 C8 H12 108.995 1.50 +F1Z C9 C8 H13 108.995 1.50 +F1Z N1 C8 H12 108.784 1.50 +F1Z N1 C8 H13 108.784 1.50 +F1Z H12 C8 H13 107.886 1.50 +F1Z C10 C9 C14 118.364 1.50 +F1Z C10 C9 C8 120.818 1.50 +F1Z C14 C9 C8 120.818 1.50 +F1Z C13 C14 C9 121.155 1.50 +F1Z C13 C14 H14 119.314 1.50 +F1Z C9 C14 H14 119.531 1.50 +F1Z C12 C13 C14 120.480 1.50 +F1Z C12 C13 H15 119.493 1.50 +F1Z C14 C13 H15 120.027 1.50 +F1Z N2 C12 C11 120.818 1.50 +F1Z N2 C12 C13 120.818 1.50 +F1Z C11 C12 C13 118.365 1.50 +F1Z C12 N2 H16 119.681 3.00 +F1Z C12 N2 H17 119.681 3.00 +F1Z H16 N2 H17 120.637 3.00 +F1Z C12 C11 C10 120.480 1.50 +F1Z C12 C11 H18 119.493 1.50 +F1Z C10 C11 H18 120.027 1.50 +F1Z C11 C10 C9 121.155 1.50 +F1Z C11 C10 H19 119.314 1.50 +F1Z C9 C10 H19 119.531 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -194,80 +241,93 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -F1Z sp3_sp3_13 C7 C6 C5 N1 180.000 10.0 3 -F1Z other_tor_1 C5 C6 C7 H11 180.000 10.0 1 -F1Z sp2_sp3_2 C10 C9 C8 N1 -90.000 10.0 6 -F1Z const_22 C13 C14 C9 C8 180.000 10.0 2 -F1Z const_sp2_sp2_2 C11 C10 C9 C8 180.000 5.0 2 -F1Z const_17 C12 C13 C14 C9 0.000 10.0 2 -F1Z const_15 N2 C12 C13 C14 180.000 10.0 2 -F1Z sp2_sp2_1 C11 C12 N2 H16 180.000 5.0 2 -F1Z const_10 C10 C11 C12 N2 180.000 10.0 2 -F1Z const_sp2_sp2_5 C9 C10 C11 C12 0.000 5.0 2 -F1Z sp2_sp2_11 O2 C4 N C3 0.000 5.0 2 -F1Z sp2_sp2_7 O2 C4 N1 C8 0.000 5.0 2 -F1Z sp2_sp3_26 C4 N C3 C2 120.000 10.0 6 -F1Z sp2_sp3_20 O1 C2 C3 N 120.000 10.0 6 -F1Z sp2_sp2_13 O1 C2 O C1 180.000 5.0 2 -F1Z sp3_sp3_10 C C1 O C2 180.000 10.0 3 -F1Z sp3_sp3_1 H6 C C1 O 180.000 10.0 3 -F1Z sp2_sp3_14 C8 N1 C5 C6 120.000 10.0 6 -F1Z sp2_sp3_8 C4 N1 C8 C9 120.000 10.0 6 +F1Z sp2_sp3_1 C10 C9 C8 N1 -90.000 20.0 6 +F1Z const_0 C13 C14 C9 C8 180.000 0.0 1 +F1Z const_1 C11 C10 C9 C8 180.000 0.0 1 +F1Z const_2 C12 C13 C14 C9 0.000 0.0 1 +F1Z const_3 N2 C12 C13 C14 180.000 0.0 1 +F1Z sp2_sp2_1 C11 C12 N2 H16 180.000 5.0 2 +F1Z const_4 C10 C11 C12 N2 180.000 0.0 1 +F1Z const_5 C9 C10 C11 C12 0.000 0.0 1 +F1Z sp2_sp2_2 O2 C4 N C3 0.000 5.0 2 +F1Z sp2_sp2_3 O2 C4 N1 C8 0.000 5.0 2 +F1Z sp2_sp3_2 C4 N C3 C2 120.000 20.0 6 +F1Z sp2_sp3_3 O1 C2 C3 N 120.000 20.0 6 +F1Z sp2_sp2_4 O1 C2 O C1 180.000 5.0 2 +F1Z sp2_sp3_4 C C1 O C2 180.000 20.0 3 +F1Z sp3_sp3_1 H6 C C1 O 180.000 10.0 3 +F1Z sp2_sp3_5 C8 N1 C5 C6 120.000 20.0 6 +F1Z sp2_sp3_6 C4 N1 C8 C9 120.000 20.0 6 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -F1Z plan-1 C10 0.020 -F1Z plan-1 C11 0.020 -F1Z plan-1 C12 0.020 -F1Z plan-1 C13 0.020 -F1Z plan-1 C14 0.020 -F1Z plan-1 C8 0.020 -F1Z plan-1 C9 0.020 -F1Z plan-1 H14 0.020 -F1Z plan-1 H15 0.020 -F1Z plan-1 H18 0.020 -F1Z plan-1 H19 0.020 -F1Z plan-1 N2 0.020 -F1Z plan-2 C4 0.020 -F1Z plan-2 N 0.020 -F1Z plan-2 N1 0.020 -F1Z plan-2 O2 0.020 -F1Z plan-3 C3 0.020 -F1Z plan-3 C4 0.020 -F1Z plan-3 H1 0.020 -F1Z plan-3 N 0.020 -F1Z plan-4 C2 0.020 -F1Z plan-4 C3 0.020 -F1Z plan-4 O 0.020 -F1Z plan-4 O1 0.020 -F1Z plan-5 C4 0.020 -F1Z plan-5 C5 0.020 -F1Z plan-5 C8 0.020 -F1Z plan-5 N1 0.020 -F1Z plan-6 C12 0.020 -F1Z plan-6 H16 0.020 -F1Z plan-6 H17 0.020 -F1Z plan-6 N2 0.020 +F1Z plan-1 C10 0.020 +F1Z plan-1 C11 0.020 +F1Z plan-1 C12 0.020 +F1Z plan-1 C13 0.020 +F1Z plan-1 C14 0.020 +F1Z plan-1 C8 0.020 +F1Z plan-1 C9 0.020 +F1Z plan-1 H14 0.020 +F1Z plan-1 H15 0.020 +F1Z plan-1 H18 0.020 +F1Z plan-1 H19 0.020 +F1Z plan-1 N2 0.020 +F1Z plan-2 C4 0.020 +F1Z plan-2 N 0.020 +F1Z plan-2 N1 0.020 +F1Z plan-2 O2 0.020 +F1Z plan-3 C3 0.020 +F1Z plan-3 C4 0.020 +F1Z plan-3 H1 0.020 +F1Z plan-3 N 0.020 +F1Z plan-4 C2 0.020 +F1Z plan-4 C3 0.020 +F1Z plan-4 O 0.020 +F1Z plan-4 O1 0.020 +F1Z plan-5 C4 0.020 +F1Z plan-5 C5 0.020 +F1Z plan-5 C8 0.020 +F1Z plan-5 N1 0.020 +F1Z plan-6 C12 0.020 +F1Z plan-6 H16 0.020 +F1Z plan-6 H17 0.020 +F1Z plan-6 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +F1Z ring-1 C9 YES +F1Z ring-1 C14 YES +F1Z ring-1 C13 YES +F1Z ring-1 C12 YES +F1Z ring-1 C11 YES +F1Z ring-1 C10 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -F1Z InChI InChI 1.03 InChI=1S/C15H19N3O3/c1-3-9-18(11-12-5-7-13(16)8-6-12)15(20)17-10-14(19)21-4-2/h1,5-8H,4,9-11,16H2,2H3,(H,17,20) -F1Z InChIKey InChI 1.03 XRVDTFOBXOWARD-UHFFFAOYSA-N -F1Z SMILES_CANONICAL CACTVS 3.385 CCOC(=O)CNC(=O)N(CC#C)Cc1ccc(N)cc1 -F1Z SMILES CACTVS 3.385 CCOC(=O)CNC(=O)N(CC#C)Cc1ccc(N)cc1 -F1Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CCOC(=O)CNC(=O)N(CC#C)Cc1ccc(cc1)N -F1Z SMILES "OpenEye OEToolkits" 2.0.6 CCOC(=O)CNC(=O)N(CC#C)Cc1ccc(cc1)N +F1Z InChI InChI 1.03 "InChI=1S/C15H19N3O3/c1-3-9-18(11-12-5-7-13(16)8-6-12)15(20)17-10-14(19)21-4-2/h1,5-8H,4,9-11,16H2,2H3,(H,17,20)" +F1Z InChIKey InChI 1.03 XRVDTFOBXOWARD-UHFFFAOYSA-N +F1Z SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)CNC(=O)N(CC#C)Cc1ccc(N)cc1" +F1Z SMILES CACTVS 3.385 "CCOC(=O)CNC(=O)N(CC#C)Cc1ccc(N)cc1" +F1Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)CNC(=O)N(CC#C)Cc1ccc(cc1)N" +F1Z SMILES "OpenEye OEToolkits" 2.0.6 "CCOC(=O)CNC(=O)N(CC#C)Cc1ccc(cc1)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -F1Z acedrg 243 "dictionary generator" -F1Z acedrg_database 11 "data source" -F1Z rdkit 2017.03.2 "Chemoinformatics tool" -F1Z refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +F1Z acedrg 326 "dictionary generator" +F1Z acedrg_database 12 "data source" +F1Z rdkit 2023.03.3 "Chemoinformatics tool" +F1Z servalcat 0.4.120 'optimization tool' diff --git a/f/F2K.cif b/f/F2K.cif index 17f5c880a..2b74494df 100644 --- a/f/F2K.cif +++ b/f/F2K.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,93 +7,131 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -F2K F2K (5~{S})-7-azanyl-5-(4-chlorophenyl)-2,4-bis(oxidanylidene)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile NON-POLYMER 31 22 . -# +F2K F2K "(5~{S})-7-azanyl-5-(4-chlorophenyl)-2,4-bis(oxidanylidene)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile" NON-POLYMER 31 22 . + data_comp_F2K -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -F2K C1 C CR6 0 90.699 -3.662 29.502 -F2K C C CR16 0 89.529 -3.466 28.786 -F2K O O O 0 92.365 -3.224 26.757 -F2K N N NR6 0 95.408 -3.744 29.358 -F2K C10 C CR6 0 93.270 -3.367 27.602 -F2K C11 C CR6 0 93.111 -2.375 31.755 -F2K C12 C CR6 0 91.976 -2.097 31.008 -F2K C13 C CSP 0 90.940 -1.345 31.602 -F2K C2 C CR16 0 90.868 -4.872 30.156 -F2K C3 C CR16 0 89.897 -5.866 30.101 -F2K C4 C CR6 0 88.747 -5.639 29.382 -F2K C5 C CR16 0 88.548 -4.449 28.720 -F2K C6 C CH1 0 91.776 -2.578 29.569 -F2K C7 C CR66 0 93.104 -3.079 29.011 -F2K C8 C CR66 0 94.202 -3.287 29.857 -F2K C9 C CR6 0 95.585 -4.020 28.021 -F2K N1 N NR6 0 94.510 -3.823 27.185 -F2K N2 N NSP 0 90.082 -0.720 32.040 -F2K N3 N NH2 0 93.362 -2.049 33.027 -F2K O1 O O 0 96.660 -4.423 27.607 -F2K O2 O O2 0 94.178 -3.050 31.224 -F2K CL CL CL 0 87.524 -6.877 29.307 -F2K H2 H H 0 89.395 -2.653 28.335 -F2K H7 H H 0 96.092 -3.866 29.907 -F2K H3 H H 0 91.654 -5.024 30.646 -F2K H4 H H 0 90.026 -6.681 30.550 -F2K H5 H H 0 87.759 -4.302 28.232 -F2K H6 H H 0 91.484 -1.812 29.023 -F2K H8 H H 0 94.633 -4.003 26.325 -F2K H1 H H 0 94.095 -1.634 33.233 -F2K H H H 0 92.790 -2.253 33.648 +F2K C1 C1 C CR6 0 90.731 -3.879 29.554 +F2K C C2 C CR16 0 89.516 -3.833 28.900 +F2K O O1 O O 0 92.105 -3.197 26.808 +F2K N N1 N NH1 0 95.386 -3.028 29.164 +F2K C10 C3 C CR6 0 93.079 -3.135 27.580 +F2K C11 C4 C CR6 0 93.014 -2.243 31.737 +F2K C12 C5 C CR6 0 91.825 -2.178 31.074 +F2K C13 C6 C CSP 0 90.685 -1.685 31.754 +F2K C2 C7 C CR16 0 91.109 -5.074 30.136 +F2K C3 C8 C CR16 0 90.301 -6.198 30.070 +F2K C4 C9 C CR6 0 89.100 -6.117 29.411 +F2K C5 C10 C CR16 0 88.694 -4.946 28.823 +F2K C6 C11 C CH1 0 91.634 -2.641 29.633 +F2K C7 C12 C CR66 0 92.982 -2.864 28.986 +F2K C8 C13 C CR66 0 94.166 -2.831 29.741 +F2K C9 C14 C CR6 0 95.505 -3.287 27.821 +F2K N1 N2 N NH1 0 94.357 -3.331 27.077 +F2K N2 N3 N NSP 0 89.764 -1.286 32.303 +F2K N3 N4 N NH2 0 93.265 -1.992 33.032 +F2K O1 O2 O O 0 96.589 -3.469 27.310 +F2K O2 O3 O O 0 94.177 -2.566 31.100 +F2K CL CL1 CL CL 0 88.076 -7.522 29.322 +F2K H2 H2 H H 0 89.239 -3.032 28.498 +F2K H7 H7 H H 0 96.124 -2.997 29.653 +F2K H3 H3 H H 0 91.931 -5.126 30.585 +F2K H4 H4 H H 0 90.572 -7.003 30.470 +F2K H5 H5 H H 0 87.870 -4.899 28.374 +F2K H6 H6 H H 0 91.191 -1.907 29.143 +F2K H8 H8 H H 0 94.450 -3.510 26.154 +F2K H1 H1 H H 0 94.079 -2.065 33.341 +F2K H H H H 0 92.624 -1.762 33.575 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +F2K C1 C[6a](C[6]C[6,6a]C[6]H)(C[6a]C[6a]H)2{1|C<2>,2|H<1>,4|C<3>} +F2K C C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|Cl<1>,2|H<1>,3|C<3>} +F2K O O(C[6a]C[6,6a]N[6a]) +F2K N N[6a](C[6,6a]C[6,6a]O[6])(C[6a]N[6a]O)(H){1|C<4>,1|H<1>,2|C<3>} +F2K C10 C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>} +F2K C11 C[6](O[6]C[6,6a])(C[6]C[6]C)(NHH){1|H<1>,1|N<3>,2|C<3>} +F2K C12 C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]N)(CN){4|C<3>} +F2K C13 C(C[6]C[6]2)(N) +F2K C2 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|Cl<1>,2|H<1>,3|C<3>} +F2K C3 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +F2K C4 C[6a](C[6a]C[6a]H)2(Cl){1|C<3>,2|H<1>} +F2K C5 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +F2K C6 C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]C)(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>,3|N<3>} +F2K C7 C[6,6a](C[6,6a]N[6a]O[6])(C[6]C[6a]C[6]H)(C[6a]N[6a]O){1|C<2>,2|H<1>,4|C<3>} +F2K C8 C[6,6a](C[6,6a]C[6a]C[6])(N[6a]C[6a]H)(O[6]C[6]){1|H<1>,2|C<3>,2|N<3>,2|O<1>} +F2K C9 C[6a](N[6a]C[6,6a]H)(N[6a]C[6a]H)(O){1|C<3>,1|O<1>,1|O<2>} +F2K N1 N[6a](C[6a]C[6,6a]O)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +F2K N2 N(CC[6]) +F2K N3 N(C[6]C[6]O[6])(H)2 +F2K O1 O(C[6a]N[6a]2) +F2K O2 O[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6]N){1|C<2>,1|C<4>,1|H<1>,2|C<3>} +F2K CL Cl(C[6a]C[6a]2) +F2K H2 H(C[6a]C[6a]2) +F2K H7 H(N[6a]C[6,6a]C[6a]) +F2K H3 H(C[6a]C[6a]2) +F2K H4 H(C[6a]C[6a]2) +F2K H5 H(C[6a]C[6a]2) +F2K H6 H(C[6]C[6,6a]C[6a]C[6]) +F2K H8 H(N[6a]C[6a]2) +F2K H1 H(NC[6]H) +F2K H H(NC[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -F2K O C10 DOUBLE n 1.246 0.0100 1.246 0.0100 -F2K C10 N1 SINGLE y 1.385 0.0100 1.385 0.0100 -F2K C9 N1 SINGLE y 1.373 0.0104 1.373 0.0104 -F2K C10 C7 SINGLE y 1.447 0.0117 1.447 0.0117 -F2K C9 O1 DOUBLE n 1.220 0.0100 1.220 0.0100 -F2K N C9 SINGLE y 1.371 0.0103 1.371 0.0103 -F2K C6 C7 SINGLE n 1.522 0.0100 1.522 0.0100 -F2K C7 C8 DOUBLE y 1.391 0.0152 1.391 0.0152 -F2K C2 C3 DOUBLE y 1.386 0.0104 1.386 0.0104 -F2K C1 C2 SINGLE y 1.381 0.0100 1.381 0.0100 -F2K C3 C4 SINGLE y 1.373 0.0107 1.373 0.0107 -F2K C1 C6 SINGLE n 1.528 0.0100 1.528 0.0100 -F2K C12 C6 SINGLE n 1.527 0.0100 1.527 0.0100 -F2K C1 C DOUBLE y 1.381 0.0100 1.381 0.0100 -F2K N C8 SINGLE y 1.367 0.0162 1.367 0.0162 -F2K C4 C5 DOUBLE y 1.373 0.0107 1.373 0.0107 -F2K C4 CL SINGLE n 1.741 0.0100 1.741 0.0100 -F2K C C5 SINGLE y 1.386 0.0104 1.386 0.0104 -F2K C8 O2 SINGLE n 1.385 0.0124 1.385 0.0124 -F2K C12 C13 SINGLE n 1.410 0.0100 1.410 0.0100 -F2K C11 C12 DOUBLE n 1.373 0.0200 1.373 0.0200 -F2K C11 O2 SINGLE n 1.367 0.0103 1.367 0.0103 -F2K C13 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -F2K C11 N3 SINGLE n 1.336 0.0100 1.336 0.0100 -F2K C H2 SINGLE n 1.082 0.0130 0.939 0.0100 -F2K N H7 SINGLE n 1.016 0.0100 0.885 0.0200 -F2K C2 H3 SINGLE n 1.082 0.0130 0.939 0.0100 -F2K C3 H4 SINGLE n 1.082 0.0130 0.939 0.0176 -F2K C5 H5 SINGLE n 1.082 0.0130 0.939 0.0176 -F2K C6 H6 SINGLE n 1.089 0.0100 0.985 0.0100 -F2K N1 H8 SINGLE n 1.016 0.0100 0.886 0.0200 -F2K N3 H1 SINGLE n 1.016 0.0100 0.868 0.0193 -F2K N3 H SINGLE n 1.016 0.0100 0.868 0.0193 +F2K O C10 DOUBLE n 1.244 0.0141 1.244 0.0141 +F2K C10 N1 SINGLE y 1.388 0.0100 1.388 0.0100 +F2K C9 N1 SINGLE y 1.368 0.0100 1.368 0.0100 +F2K C10 C7 SINGLE y 1.436 0.0200 1.436 0.0200 +F2K C9 O1 DOUBLE n 1.212 0.0150 1.212 0.0150 +F2K N C9 SINGLE y 1.370 0.0162 1.370 0.0162 +F2K C6 C7 SINGLE n 1.508 0.0100 1.508 0.0100 +F2K C7 C8 DOUBLE y 1.408 0.0174 1.408 0.0174 +F2K C2 C3 DOUBLE y 1.386 0.0100 1.386 0.0100 +F2K C1 C2 SINGLE y 1.379 0.0100 1.379 0.0100 +F2K C3 C4 SINGLE y 1.374 0.0120 1.374 0.0120 +F2K C1 C6 SINGLE n 1.528 0.0100 1.528 0.0100 +F2K C12 C6 SINGLE n 1.519 0.0100 1.519 0.0100 +F2K C1 C DOUBLE y 1.379 0.0100 1.379 0.0100 +F2K N C8 SINGLE y 1.362 0.0164 1.362 0.0164 +F2K C4 C5 DOUBLE y 1.374 0.0120 1.374 0.0120 +F2K C4 CL SINGLE n 1.741 0.0126 1.741 0.0126 +F2K C C5 SINGLE y 1.386 0.0100 1.386 0.0100 +F2K C8 O2 SINGLE n 1.383 0.0139 1.383 0.0139 +F2K C12 C13 SINGLE n 1.415 0.0100 1.415 0.0100 +F2K C11 C12 DOUBLE n 1.354 0.0100 1.354 0.0100 +F2K C11 O2 SINGLE n 1.360 0.0106 1.360 0.0106 +F2K C13 N2 TRIPLE n 1.144 0.0144 1.144 0.0144 +F2K C11 N3 SINGLE n 1.339 0.0100 1.339 0.0100 +F2K C H2 SINGLE n 1.085 0.0150 0.938 0.0100 +F2K N H7 SINGLE n 1.013 0.0120 0.886 0.0200 +F2K C2 H3 SINGLE n 1.085 0.0150 0.938 0.0100 +F2K C3 H4 SINGLE n 1.085 0.0150 0.939 0.0151 +F2K C5 H5 SINGLE n 1.085 0.0150 0.939 0.0151 +F2K C6 H6 SINGLE n 1.092 0.0100 0.987 0.0100 +F2K N1 H8 SINGLE n 1.013 0.0120 0.945 0.0200 +F2K N3 H1 SINGLE n 1.013 0.0120 0.872 0.0200 +F2K N3 H SINGLE n 1.013 0.0120 0.872 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -102,59 +139,60 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -F2K C2 C1 C6 121.008 1.50 -F2K C2 C1 C 117.984 1.50 -F2K C6 C1 C 121.008 1.50 -F2K C1 C C5 121.179 1.50 -F2K C1 C H2 119.417 1.50 -F2K C5 C H2 119.404 1.50 -F2K C9 N C8 120.438 1.90 -F2K C9 N H7 119.181 2.15 -F2K C8 N H7 120.381 1.73 -F2K O C10 N1 118.389 1.50 -F2K O C10 C7 123.015 1.50 -F2K N1 C10 C7 118.595 1.50 -F2K C12 C11 O2 122.251 1.50 -F2K C12 C11 N3 127.710 1.50 -F2K O2 C11 N3 110.039 1.50 -F2K C6 C12 C13 117.991 1.55 -F2K C6 C12 C11 123.593 1.50 -F2K C13 C12 C11 118.416 1.50 -F2K C12 C13 N2 177.512 1.74 -F2K C3 C2 C1 121.179 1.50 -F2K C3 C2 H3 119.404 1.50 -F2K C1 C2 H3 119.417 1.50 -F2K C2 C3 C4 119.178 1.50 -F2K C2 C3 H4 120.406 1.50 -F2K C4 C3 H4 120.415 1.50 -F2K C3 C4 C5 121.302 1.50 -F2K C3 C4 CL 119.349 1.50 -F2K C5 C4 CL 119.349 1.50 -F2K C4 C5 C 119.178 1.50 -F2K C4 C5 H5 120.415 1.50 -F2K C C5 H5 120.406 1.50 -F2K C7 C6 C1 111.375 1.87 -F2K C7 C6 C12 108.249 1.50 -F2K C7 C6 H6 107.968 1.50 -F2K C1 C6 C12 110.914 1.50 -F2K C1 C6 H6 108.113 1.50 -F2K C12 C6 H6 108.267 1.50 -F2K C10 C7 C6 120.575 1.88 -F2K C10 C7 C8 118.500 1.50 -F2K C6 C7 C8 120.918 1.50 -F2K C7 C8 N 119.934 1.68 -F2K C7 C8 O2 124.976 1.72 -F2K N C8 O2 115.090 1.50 -F2K N1 C9 O1 122.048 1.50 -F2K N1 C9 N 117.287 1.50 -F2K O1 C9 N 120.665 1.67 -F2K C10 N1 C9 125.245 1.50 -F2K C10 N1 H8 118.477 1.60 -F2K C9 N1 H8 116.280 1.94 -F2K C11 N3 H1 120.030 1.50 -F2K C11 N3 H 120.030 1.50 -F2K H1 N3 H 119.941 1.63 -F2K C8 O2 C11 118.800 1.50 +F2K C2 C1 C6 120.972 1.50 +F2K C2 C1 C 118.055 1.50 +F2K C6 C1 C 120.972 1.50 +F2K C1 C C5 121.132 1.50 +F2K C1 C H2 119.454 1.50 +F2K C5 C H2 119.413 1.50 +F2K C9 N C8 120.888 2.90 +F2K C9 N H7 118.531 3.00 +F2K C8 N H7 120.581 1.50 +F2K O C10 N1 119.149 1.50 +F2K O C10 C7 123.744 1.50 +F2K N1 C10 C7 117.107 1.50 +F2K C12 C11 O2 122.235 1.50 +F2K C12 C11 N3 127.650 1.50 +F2K O2 C11 N3 110.097 1.50 +F2K C6 C12 C13 118.335 1.58 +F2K C6 C12 C11 123.523 1.50 +F2K C13 C12 C11 118.142 1.50 +F2K C12 C13 N2 180.000 3.00 +F2K C3 C2 C1 121.132 1.50 +F2K C3 C2 H3 119.413 1.50 +F2K C1 C2 H3 119.454 1.50 +F2K C2 C3 C4 119.175 1.50 +F2K C2 C3 H4 120.414 1.50 +F2K C4 C3 H4 120.420 1.50 +F2K C3 C4 C5 121.313 1.50 +F2K C3 C4 CL 119.344 1.50 +F2K C5 C4 CL 119.344 1.50 +F2K C4 C5 C 119.175 1.50 +F2K C4 C5 H5 120.420 1.50 +F2K C C5 H5 120.414 1.50 +F2K C7 C6 C1 111.627 3.00 +F2K C7 C6 C12 108.707 1.50 +F2K C7 C6 H6 107.751 1.50 +F2K C1 C6 C12 112.011 1.50 +F2K C1 C6 H6 107.813 1.50 +F2K C12 C6 H6 107.949 1.50 +F2K C10 C7 C6 119.166 1.50 +F2K C10 C7 C8 118.977 1.73 +F2K C6 C7 C8 121.857 2.21 +F2K C7 C8 N 120.377 3.00 +F2K C7 C8 O2 124.540 2.79 +F2K N C8 O2 115.083 1.50 +F2K N1 C9 O1 121.166 1.50 +F2K N1 C9 N 117.516 1.50 +F2K O1 C9 N 121.318 1.50 +F2K C10 N1 C9 125.136 1.68 +F2K C10 N1 H8 117.896 2.72 +F2K C9 N1 H8 116.969 1.50 +F2K C11 N3 H1 119.504 3.00 +F2K C11 N3 H 119.504 3.00 +F2K H1 N3 H 120.993 3.00 +F2K C8 O2 C11 118.578 2.15 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -165,26 +203,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -F2K const_41 C5 C C1 C2 0.000 10.0 2 -F2K sp2_sp3_13 C2 C1 C6 C7 150.000 10.0 6 -F2K const_23 C6 C1 C2 C3 180.000 10.0 2 -F2K const_35 CL C4 C5 C 180.000 10.0 2 -F2K sp2_sp3_11 C10 C7 C6 C1 -60.000 10.0 6 -F2K const_17 C10 C7 C8 N 0.000 10.0 2 -F2K sp2_sp2_5 C7 C8 O2 C11 0.000 5.0 2 -F2K const_sp2_sp2_7 O1 C9 N1 C10 180.000 5.0 2 -F2K const_37 C1 C C5 C4 0.000 10.0 2 -F2K const_45 C7 C8 N C9 0.000 10.0 2 -F2K const_sp2_sp2_3 O1 C9 N C8 180.000 5.0 2 -F2K const_16 O C10 C7 C6 0.000 10.0 2 -F2K const_11 O C10 N1 C9 180.000 10.0 2 -F2K sp2_sp2_9 C12 C11 N3 H1 180.000 5.0 2 -F2K sp2_sp2_8 N3 C11 O2 C8 180.000 5.0 2 -F2K sp2_sp2_4 N3 C11 C12 C13 0.000 5.0 2 -F2K sp2_sp3_4 C13 C12 C6 C7 180.000 10.0 6 -F2K other_tor_1 N2 C13 C12 C6 90.000 10.0 1 -F2K const_25 C1 C2 C3 C4 0.000 10.0 2 -F2K const_30 C2 C3 C4 CL 180.000 10.0 2 +F2K const_0 C5 C C1 C2 0.000 0.0 1 +F2K sp2_sp3_1 C2 C1 C6 C7 150.000 20.0 6 +F2K const_1 C6 C1 C2 C3 180.000 0.0 1 +F2K const_2 CL C4 C5 C 180.000 0.0 1 +F2K sp2_sp3_2 C10 C7 C6 C1 -60.000 20.0 6 +F2K const_3 C10 C7 C8 N 0.000 0.0 1 +F2K sp2_sp2_1 C7 C8 O2 C11 0.000 5.0 1 +F2K const_4 O1 C9 N1 C10 180.000 0.0 1 +F2K const_5 C1 C C5 C4 0.000 0.0 1 +F2K const_6 C7 C8 N C9 0.000 0.0 1 +F2K const_7 O1 C9 N C8 180.000 0.0 1 +F2K const_8 O C10 C7 C6 0.000 0.0 1 +F2K const_9 O C10 N1 C9 180.000 0.0 1 +F2K sp2_sp2_2 C12 C11 N3 H1 180.000 5.0 2 +F2K sp2_sp2_3 N3 C11 O2 C8 180.000 5.0 1 +F2K sp2_sp2_4 N3 C11 C12 C13 0.000 5.0 1 +F2K sp2_sp3_3 C13 C12 C6 C7 180.000 20.0 6 +F2K const_10 C1 C2 C3 C4 0.000 0.0 1 +F2K const_11 C2 C3 C4 CL 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -193,66 +231,93 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -F2K chir_1 C6 C7 C12 C1 positive +F2K chir_1 C6 C7 C12 C1 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -F2K plan-1 C 0.020 -F2K plan-1 C1 0.020 -F2K plan-1 C2 0.020 -F2K plan-1 C3 0.020 -F2K plan-1 C4 0.020 -F2K plan-1 C5 0.020 -F2K plan-1 C6 0.020 -F2K plan-1 CL 0.020 -F2K plan-1 H2 0.020 -F2K plan-1 H3 0.020 -F2K plan-1 H4 0.020 -F2K plan-1 H5 0.020 -F2K plan-2 C10 0.020 -F2K plan-2 C6 0.020 -F2K plan-2 C7 0.020 -F2K plan-2 C8 0.020 -F2K plan-2 C9 0.020 -F2K plan-2 H7 0.020 -F2K plan-2 H8 0.020 -F2K plan-2 N 0.020 -F2K plan-2 N1 0.020 -F2K plan-2 O 0.020 -F2K plan-2 O1 0.020 -F2K plan-2 O2 0.020 -F2K plan-3 C11 0.020 -F2K plan-3 C12 0.020 -F2K plan-3 N3 0.020 -F2K plan-3 O2 0.020 -F2K plan-4 C11 0.020 -F2K plan-4 C12 0.020 -F2K plan-4 C13 0.020 -F2K plan-4 C6 0.020 -F2K plan-5 C11 0.020 -F2K plan-5 H 0.020 -F2K plan-5 H1 0.020 -F2K plan-5 N3 0.020 +F2K plan-1 C 0.020 +F2K plan-1 C1 0.020 +F2K plan-1 C2 0.020 +F2K plan-1 C3 0.020 +F2K plan-1 C4 0.020 +F2K plan-1 C5 0.020 +F2K plan-1 C6 0.020 +F2K plan-1 CL 0.020 +F2K plan-1 H2 0.020 +F2K plan-1 H3 0.020 +F2K plan-1 H4 0.020 +F2K plan-1 H5 0.020 +F2K plan-2 C10 0.020 +F2K plan-2 C6 0.020 +F2K plan-2 C7 0.020 +F2K plan-2 C8 0.020 +F2K plan-2 C9 0.020 +F2K plan-2 H7 0.020 +F2K plan-2 H8 0.020 +F2K plan-2 N 0.020 +F2K plan-2 N1 0.020 +F2K plan-2 O 0.020 +F2K plan-2 O1 0.020 +F2K plan-2 O2 0.020 +F2K plan-3 C11 0.020 +F2K plan-3 C12 0.020 +F2K plan-3 N3 0.020 +F2K plan-3 O2 0.020 +F2K plan-4 C11 0.020 +F2K plan-4 C12 0.020 +F2K plan-4 C13 0.020 +F2K plan-4 C6 0.020 +F2K plan-5 C11 0.020 +F2K plan-5 H 0.020 +F2K plan-5 H1 0.020 +F2K plan-5 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +F2K ring-1 C1 YES +F2K ring-1 C YES +F2K ring-1 C2 YES +F2K ring-1 C3 YES +F2K ring-1 C4 YES +F2K ring-1 C5 YES +F2K ring-2 C11 NO +F2K ring-2 C12 NO +F2K ring-2 C6 NO +F2K ring-2 C7 NO +F2K ring-2 C8 NO +F2K ring-2 O2 NO +F2K ring-3 N YES +F2K ring-3 C10 YES +F2K ring-3 C7 YES +F2K ring-3 C8 YES +F2K ring-3 C9 YES +F2K ring-3 N1 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -F2K InChI InChI 1.03 InChI=1S/C14H9ClN4O3/c15-7-3-1-6(2-4-7)9-8(5-16)11(17)22-13-10(9)12(20)18-14(21)19-13/h1-4,9H,17H2,(H2,18,19,20,21)/t9-/m0/s1 -F2K InChIKey InChI 1.03 BQFPJAOKBASIPO-VIFPVBQESA-N -F2K SMILES_CANONICAL CACTVS 3.385 NC1=C(C#N)[C@H](c2ccc(Cl)cc2)C3=C(NC(=O)NC3=O)O1 -F2K SMILES CACTVS 3.385 NC1=C(C#N)[CH](c2ccc(Cl)cc2)C3=C(NC(=O)NC3=O)O1 -F2K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc(ccc1[C@H]2C(=C(OC3=C2C(=O)NC(=O)N3)N)C#N)Cl -F2K SMILES "OpenEye OEToolkits" 2.0.6 c1cc(ccc1C2C(=C(OC3=C2C(=O)NC(=O)N3)N)C#N)Cl +F2K InChI InChI 1.03 "InChI=1S/C14H9ClN4O3/c15-7-3-1-6(2-4-7)9-8(5-16)11(17)22-13-10(9)12(20)18-14(21)19-13/h1-4,9H,17H2,(H2,18,19,20,21)/t9-/m0/s1" +F2K InChIKey InChI 1.03 BQFPJAOKBASIPO-VIFPVBQESA-N +F2K SMILES_CANONICAL CACTVS 3.385 "NC1=C(C#N)[C@H](c2ccc(Cl)cc2)C3=C(NC(=O)NC3=O)O1" +F2K SMILES CACTVS 3.385 "NC1=C(C#N)[CH](c2ccc(Cl)cc2)C3=C(NC(=O)NC3=O)O1" +F2K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1[C@H]2C(=C(OC3=C2C(=O)NC(=O)N3)N)C#N)Cl" +F2K SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C2C(=C(OC3=C2C(=O)NC(=O)N3)N)C#N)Cl" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -F2K acedrg 243 "dictionary generator" -F2K acedrg_database 11 "data source" -F2K rdkit 2017.03.2 "Chemoinformatics tool" -F2K refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +F2K acedrg 326 "dictionary generator" +F2K acedrg_database 12 "data source" +F2K rdkit 2023.03.3 "Chemoinformatics tool" +F2K servalcat 0.4.120 'optimization tool' diff --git a/f/F2U.cif b/f/F2U.cif index a5d136be4..a7540d582 100644 --- a/f/F2U.cif +++ b/f/F2U.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,90 +7,127 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -F2U F2U "2'-deoxy-5-ethynyl-2',2'-difluorouridine" NON-POLYMER 30 20 . -# +F2U F2U "2'-deoxy-5-ethynyl-2',2'-difluorouridine" NON-POLYMER 30 20 . + data_comp_F2U -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -F2U O01 O OH1 0 51.780 23.647 52.895 -F2U C03 C CH2 0 50.420 24.018 52.714 -F2U C06 C CH1 0 50.095 25.293 53.458 -F2U O08 O O2 0 48.800 25.779 53.032 -F2U C09 C CH1 0 50.021 25.146 54.980 -F2U O11 O OH1 0 50.551 26.286 55.647 -F2U C13 C CT 0 48.526 24.980 55.222 -F2U F14 F F 0 48.142 23.682 55.113 -F2U F15 F F 0 48.142 25.413 56.450 -F2U C16 C CH1 0 47.909 25.852 54.135 -F2U N18 N NR6 0 46.538 25.434 53.703 -F2U C19 C CR6 0 45.448 26.044 54.320 -F2U O20 O O 0 45.556 26.903 55.187 -F2U N21 N NR6 0 44.209 25.621 53.890 -F2U C23 C CR6 0 43.948 24.669 52.931 -F2U O24 O O 0 42.772 24.393 52.650 -F2U C25 C CR6 0 45.102 24.061 52.323 -F2U C26 C CR16 0 46.368 24.461 52.728 -F2U C28 C CSP 0 44.950 23.052 51.309 -F2U C29 C CSP 0 44.816 22.207 50.501 -F2U H1 H H 0 51.989 23.071 52.310 -F2U H2 H H 0 49.842 23.296 53.040 -F2U H3 H H 0 50.243 24.146 51.758 -F2U H4 H H 0 50.775 25.971 53.232 -F2U H5 H H 0 50.504 24.334 55.270 -F2U H6 H H 0 50.262 27.009 55.303 -F2U H7 H H 0 47.882 26.787 54.448 -F2U H8 H H 0 43.511 26.012 54.281 -F2U H9 H H 0 47.125 24.071 52.343 -F2U H10 H H 0 44.713 21.499 49.889 +F2U O01 O01 O OH1 0 -3.198 2.044 1.048 +F2U C03 C03 C CH2 0 -2.388 1.070 1.686 +F2U C06 C06 C CH1 0 -2.228 -0.157 0.815 +F2U O08 O08 O O2 0 -1.574 0.216 -0.418 +F2U C09 C09 C CH1 0 -1.371 -1.289 1.392 +F2U O11 O11 O OH1 0 -2.166 -2.163 2.187 +F2U C13 C13 C CT 0 -0.830 -1.959 0.133 +F2U F14 F14 F F 0 -1.624 -2.985 -0.301 +F2U F15 F15 F F 0 0.413 -2.494 0.333 +F2U C16 C16 C CH1 0 -0.805 -0.863 -0.934 +F2U N18 N18 N NH0 0 0.561 -0.366 -1.295 +F2U C19 C19 C CR6 0 1.160 -0.891 -2.430 +F2U O20 O20 O O 0 0.628 -1.725 -3.147 +F2U N21 N21 N NH1 0 2.414 -0.404 -2.709 +F2U C23 C23 C CR6 0 3.124 0.531 -1.985 +F2U O24 O24 O O 0 4.245 0.870 -2.364 +F2U C25 C25 C CR6 0 2.480 1.022 -0.851 +F2U C26 C26 C CR16 0 1.209 0.559 -0.525 +F2U C28 C28 C CSP 0 3.167 2.000 -0.052 +F2U C29 C29 C CSP 0 3.728 2.800 0.600 +F2U H1 H1 H H 0 -3.271 2.717 1.555 +F2U H2 H2 H H 0 -2.800 0.817 2.538 +F2U H3 H3 H H 0 -1.508 1.457 1.873 +F2U H4 H4 H H 0 -3.128 -0.513 0.601 +F2U H5 H5 H H 0 -0.608 -0.941 1.919 +F2U H6 H6 H H 0 -1.676 -2.741 2.551 +F2U H7 H7 H H 0 -1.260 -1.203 -1.744 +F2U H8 H8 H H 0 2.798 -0.731 -3.432 +F2U H9 H9 H H 0 0.775 0.895 0.248 +F2U H10 H10 H H 0 4.178 3.442 1.124 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +F2U O01 O(CC[5]HH)(H) +F2U C03 C(C[5]C[5]O[5]H)(OH)(H)2 +F2U C06 C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|H<1>,1|N<3>,2|F<1>} +F2U O08 O[5](C[5]N[6a]C[5]H)(C[5]C[5]CH){1|H<1>,1|O<2>,2|C<3>,2|F<1>} +F2U C09 C[5](C[5]C[5]FF)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +F2U O11 O(C[5]C[5]2H)(H) +F2U C13 C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(F)2{1|C<4>,1|H<1>,2|C<3>} +F2U F14 F(C[5]C[5]2F) +F2U F15 F(C[5]C[5]2F) +F2U C16 C[5](N[6a]C[6a]2)(C[5]C[5]FF)(O[5]C[5])(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>} +F2U N18 N[6a](C[5]C[5]O[5]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<2>,1|C<3>,1|H<1>,2|C<4>,2|F<1>} +F2U C19 C[6a](N[6a]C[6a]C[5])(N[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>} +F2U O20 O(C[6a]N[6a]2) +F2U N21 N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<2>,1|C<3>,1|C<4>} +F2U C23 C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +F2U O24 O(C[6a]C[6a]N[6a]) +F2U C25 C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CC){1|C<3>,1|C<4>,1|H<1>} +F2U C26 C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|O<1>} +F2U C28 C(C[6a]C[6a]2)(CH) +F2U C29 C(CC[6a])(H) +F2U H1 H(OC) +F2U H2 H(CC[5]HO) +F2U H3 H(CC[5]HO) +F2U H4 H(C[5]C[5]O[5]C) +F2U H5 H(C[5]C[5]2O) +F2U H6 H(OC[5]) +F2U H7 H(C[5]N[6a]C[5]O[5]) +F2U H8 H(N[6a]C[6a]2) +F2U H9 H(C[6a]C[6a]N[6a]) +F2U H10 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -F2U C28 C29 TRIPLE n 1.177 0.0147 1.177 0.0147 -F2U C25 C28 SINGLE n 1.438 0.0113 1.438 0.0113 -F2U C25 C26 DOUBLE y 1.385 0.0118 1.385 0.0118 -F2U C23 C25 SINGLE y 1.439 0.0100 1.439 0.0100 -F2U C23 O24 DOUBLE n 1.239 0.0100 1.239 0.0100 -F2U O01 C03 SINGLE n 1.421 0.0131 1.421 0.0131 -F2U C03 C06 SINGLE n 1.511 0.0118 1.511 0.0118 -F2U N18 C26 SINGLE y 1.378 0.0100 1.378 0.0100 -F2U N21 C23 SINGLE y 1.376 0.0151 1.376 0.0151 -F2U C06 O08 SINGLE n 1.446 0.0100 1.446 0.0100 -F2U O08 C16 SINGLE n 1.417 0.0100 1.417 0.0100 -F2U C06 C09 SINGLE n 1.528 0.0117 1.528 0.0117 -F2U C16 N18 SINGLE n 1.476 0.0153 1.476 0.0153 -F2U N18 C19 SINGLE y 1.381 0.0100 1.381 0.0100 -F2U C19 N21 SINGLE y 1.373 0.0100 1.373 0.0100 -F2U C13 C16 SINGLE n 1.524 0.0100 1.524 0.0100 -F2U C19 O20 DOUBLE n 1.224 0.0111 1.224 0.0111 -F2U C09 C13 SINGLE n 1.524 0.0121 1.524 0.0121 -F2U C09 O11 SINGLE n 1.420 0.0122 1.420 0.0122 -F2U C13 F14 SINGLE n 1.356 0.0151 1.356 0.0151 -F2U C13 F15 SINGLE n 1.356 0.0151 1.356 0.0151 -F2U O01 H1 SINGLE n 0.970 0.0120 0.848 0.0200 -F2U C03 H2 SINGLE n 1.089 0.0100 0.981 0.0200 -F2U C03 H3 SINGLE n 1.089 0.0100 0.981 0.0200 -F2U C06 H4 SINGLE n 1.089 0.0100 0.986 0.0200 -F2U C09 H5 SINGLE n 1.089 0.0100 0.988 0.0200 -F2U O11 H6 SINGLE n 0.970 0.0120 0.849 0.0200 -F2U C16 H7 SINGLE n 1.089 0.0100 0.987 0.0200 -F2U N21 H8 SINGLE n 1.016 0.0100 0.889 0.0200 -F2U C26 H9 SINGLE n 1.082 0.0130 0.935 0.0116 -F2U C29 H10 SINGLE n 1.048 0.0100 0.940 0.0200 +F2U C28 C29 TRIPLE n 1.175 0.0200 1.175 0.0200 +F2U C25 C28 SINGLE n 1.437 0.0100 1.437 0.0100 +F2U C25 C26 DOUBLE y 1.392 0.0151 1.392 0.0151 +F2U C23 C25 SINGLE y 1.400 0.0148 1.400 0.0148 +F2U C23 O24 DOUBLE n 1.231 0.0101 1.231 0.0101 +F2U O01 C03 SINGLE n 1.418 0.0110 1.418 0.0110 +F2U C03 C06 SINGLE n 1.511 0.0100 1.511 0.0100 +F2U N18 C26 SINGLE y 1.360 0.0100 1.360 0.0100 +F2U N21 C23 SINGLE y 1.381 0.0100 1.381 0.0100 +F2U C06 O08 SINGLE n 1.445 0.0100 1.445 0.0100 +F2U O08 C16 SINGLE n 1.418 0.0101 1.418 0.0101 +F2U C06 C09 SINGLE n 1.530 0.0119 1.530 0.0119 +F2U C16 N18 SINGLE n 1.476 0.0147 1.476 0.0147 +F2U N18 C19 SINGLE y 1.381 0.0100 1.381 0.0100 +F2U C19 N21 SINGLE y 1.374 0.0100 1.374 0.0100 +F2U C13 C16 SINGLE n 1.524 0.0111 1.524 0.0111 +F2U C19 O20 DOUBLE n 1.221 0.0100 1.221 0.0100 +F2U C09 C13 SINGLE n 1.524 0.0108 1.524 0.0108 +F2U C09 O11 SINGLE n 1.422 0.0129 1.422 0.0129 +F2U C13 F14 SINGLE n 1.367 0.0100 1.367 0.0100 +F2U C13 F15 SINGLE n 1.367 0.0100 1.367 0.0100 +F2U O01 H1 SINGLE n 0.972 0.0180 0.846 0.0200 +F2U C03 H2 SINGLE n 1.092 0.0100 0.979 0.0200 +F2U C03 H3 SINGLE n 1.092 0.0100 0.979 0.0200 +F2U C06 H4 SINGLE n 1.092 0.0100 0.990 0.0200 +F2U C09 H5 SINGLE n 1.092 0.0100 0.990 0.0165 +F2U O11 H6 SINGLE n 0.972 0.0180 0.839 0.0200 +F2U C16 H7 SINGLE n 1.092 0.0100 0.990 0.0200 +F2U N21 H8 SINGLE n 1.013 0.0120 0.881 0.0200 +F2U C26 H9 SINGLE n 1.085 0.0150 0.949 0.0200 +F2U C29 H10 SINGLE n 1.044 0.0220 0.943 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -99,59 +135,60 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -F2U C03 O01 H1 109.007 3.00 -F2U O01 C03 C06 111.279 1.98 -F2U O01 C03 H2 109.280 1.50 -F2U O01 C03 H3 109.280 1.50 -F2U C06 C03 H2 109.326 2.00 -F2U C06 C03 H3 109.326 2.00 -F2U H2 C03 H3 108.248 2.26 -F2U C03 C06 O08 109.573 1.50 -F2U C03 C06 C09 114.866 1.63 -F2U C03 C06 H4 109.037 1.87 -F2U O08 C06 C09 105.508 1.50 -F2U O08 C06 H4 108.698 1.50 -F2U C09 C06 H4 109.143 1.50 -F2U C06 O08 C16 109.375 1.70 -F2U C06 C09 C13 102.769 1.50 -F2U C06 C09 O11 110.985 2.41 -F2U C06 C09 H5 110.624 1.81 -F2U C13 C09 O11 111.240 2.54 -F2U C13 C09 H5 110.414 1.64 -F2U O11 C09 H5 110.259 1.63 -F2U C09 O11 H6 109.104 3.00 -F2U C16 C13 C09 103.185 1.56 -F2U C16 C13 F14 109.442 2.45 -F2U C16 C13 F15 109.442 2.45 -F2U C09 C13 F14 110.874 2.39 -F2U C09 C13 F15 110.874 2.39 -F2U F14 C13 F15 106.983 1.50 -F2U O08 C16 N18 108.092 1.50 -F2U O08 C16 C13 105.924 1.50 -F2U O08 C16 H7 109.395 1.50 -F2U N18 C16 C13 113.961 1.50 -F2U N18 C16 H7 108.901 1.50 -F2U C13 C16 H7 109.581 1.50 -F2U C26 N18 C16 121.148 1.50 -F2U C26 N18 C19 121.143 1.50 -F2U C16 N18 C19 117.709 1.50 -F2U N18 C19 N21 114.685 1.50 -F2U N18 C19 O20 122.923 1.50 -F2U N21 C19 O20 122.392 1.50 -F2U C23 N21 C19 127.005 1.50 -F2U C23 N21 H8 117.361 1.81 -F2U C19 N21 H8 115.634 1.79 -F2U C25 C23 O24 123.755 1.50 -F2U C25 C23 N21 117.790 2.25 -F2U O24 C23 N21 118.455 1.50 -F2U C28 C25 C26 120.070 1.50 -F2U C28 C25 C23 120.070 1.50 -F2U C26 C25 C23 119.860 1.50 -F2U C25 C26 N18 119.516 3.00 -F2U C25 C26 H9 121.165 1.50 -F2U N18 C26 H9 119.319 1.56 -F2U C29 C28 C25 178.016 1.50 -F2U C28 C29 H10 178.126 3.00 +F2U C03 O01 H1 109.004 3.00 +F2U O01 C03 C06 111.425 3.00 +F2U O01 C03 H2 109.289 1.50 +F2U O01 C03 H3 109.289 1.50 +F2U C06 C03 H2 109.295 2.17 +F2U C06 C03 H3 109.295 2.17 +F2U H2 C03 H3 108.243 3.00 +F2U C03 C06 O08 109.544 1.50 +F2U C03 C06 C09 114.817 2.32 +F2U C03 C06 H4 108.980 1.50 +F2U O08 C06 C09 105.543 1.50 +F2U O08 C06 H4 108.778 1.50 +F2U C09 C06 H4 109.150 1.50 +F2U C06 O08 C16 109.626 2.34 +F2U C06 C09 C13 102.822 1.70 +F2U C06 C09 O11 110.821 3.00 +F2U C06 C09 H5 110.726 2.46 +F2U C13 C09 O11 111.035 3.00 +F2U C13 C09 H5 108.782 1.50 +F2U O11 C09 H5 110.239 3.00 +F2U C09 O11 H6 109.120 3.00 +F2U C16 C13 C09 102.939 2.97 +F2U C16 C13 F14 108.996 3.00 +F2U C16 C13 F15 108.996 3.00 +F2U C09 C13 F14 111.398 3.00 +F2U C09 C13 F15 111.398 3.00 +F2U F14 C13 F15 106.755 2.44 +F2U O08 C16 N18 107.961 1.50 +F2U O08 C16 C13 106.024 1.54 +F2U O08 C16 H7 109.355 1.50 +F2U N18 C16 C13 114.040 1.79 +F2U N18 C16 H7 108.885 2.34 +F2U C13 C16 H7 109.650 2.07 +F2U C26 N18 C16 120.959 1.93 +F2U C26 N18 C19 121.289 1.50 +F2U C16 N18 C19 117.752 1.50 +F2U N18 C19 N21 114.617 1.50 +F2U N18 C19 O20 123.015 1.50 +F2U N21 C19 O20 122.367 1.50 +F2U C23 N21 C19 127.135 1.50 +F2U C23 N21 H8 117.262 3.00 +F2U C19 N21 H8 115.603 3.00 +F2U C25 C23 O24 124.666 1.50 +F2U C25 C23 N21 116.040 1.50 +F2U O24 C23 N21 119.294 1.50 +F2U C28 C25 C26 122.105 1.50 +F2U C28 C25 C23 118.015 1.50 +F2U C26 C25 C23 119.880 1.78 +F2U C25 C26 N18 121.039 1.50 +F2U C25 C26 H9 120.054 1.50 +F2U N18 C26 H9 118.907 1.83 +F2U C29 C28 C25 180.000 3.00 +F2U C28 C29 H10 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -162,23 +199,22 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -F2U sp3_sp3_25 C06 C03 O01 H1 180.000 10.0 3 -F2U const_23 O20 C19 N18 C26 180.000 10.0 2 -F2U const_sp2_sp2_2 C25 C26 N18 C16 180.000 5.0 2 -F2U const_19 O20 C19 N21 C23 180.000 10.0 2 -F2U const_15 O24 C23 N21 C19 180.000 10.0 2 -F2U const_12 O24 C23 C25 C28 0.000 10.0 2 -F2U const_sp2_sp2_7 C28 C25 C26 N18 180.000 5.0 2 -F2U other_tor_2 C29 C28 C25 C26 90.000 10.0 1 -F2U other_tor_1 C25 C28 C29 H10 180.000 10.0 1 -F2U sp3_sp3_28 O01 C03 C06 O08 180.000 10.0 3 -F2U sp3_sp3_2 C03 C06 O08 C16 -60.000 10.0 3 -F2U sp3_sp3_41 C03 C06 C09 O11 180.000 10.0 3 -F2U sp3_sp3_5 N18 C16 O08 C06 180.000 10.0 3 -F2U sp3_sp3_46 C06 C09 O11 H6 180.000 10.0 3 -F2U sp3_sp3_20 O11 C09 C13 F14 -60.000 10.0 3 -F2U sp3_sp3_13 F14 C13 C16 O08 180.000 10.0 3 -F2U sp2_sp3_1 C26 N18 C16 O08 150.000 10.0 6 +F2U sp3_sp3_1 C06 C03 O01 H1 180.000 10.0 3 +F2U const_0 O20 C19 N18 C26 180.000 0.0 1 +F2U const_1 C25 C26 N18 C16 180.000 0.0 1 +F2U const_2 O20 C19 N21 C23 180.000 0.0 1 +F2U const_3 O24 C23 N21 C19 180.000 0.0 1 +F2U const_4 O24 C23 C25 C28 0.000 0.0 1 +F2U const_5 C28 C25 C26 N18 180.000 0.0 1 +F2U sp3_sp3_2 O01 C03 C06 O08 180.000 10.0 3 +F2U sp3_sp3_3 C03 C06 O08 C16 -60.000 10.0 3 +F2U sp3_sp3_4 C03 C06 C09 O11 180.000 10.0 3 +F2U sp3_sp3_5 N18 C16 O08 C06 180.000 10.0 3 +F2U sp3_sp3_6 C06 C09 O11 H6 180.000 10.0 3 +F2U sp3_sp3_7 O11 C09 C13 F14 -60.000 10.0 3 +F2U sp3_sp3_8 F14 C13 C16 O08 180.000 10.0 3 +F2U sp2_sp3_1 C26 N18 C16 O08 150.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -187,46 +223,66 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -F2U chir_1 C06 O08 C09 C03 negative -F2U chir_2 C09 O11 C13 C06 negative -F2U chir_3 C13 F14 F15 C16 both -F2U chir_4 C16 O08 N18 C13 negative +F2U chir_1 C06 O08 C09 C03 negative +F2U chir_2 C09 O11 C13 C06 negative +F2U chir_3 C16 O08 N18 C13 negative +F2U chir_4 C13 F14 F15 C16 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -F2U plan-1 C16 0.020 -F2U plan-1 C19 0.020 -F2U plan-1 C23 0.020 -F2U plan-1 C25 0.020 -F2U plan-1 C26 0.020 -F2U plan-1 C28 0.020 -F2U plan-1 H8 0.020 -F2U plan-1 H9 0.020 -F2U plan-1 N18 0.020 -F2U plan-1 N21 0.020 -F2U plan-1 O20 0.020 -F2U plan-1 O24 0.020 +F2U plan-1 C16 0.020 +F2U plan-1 C19 0.020 +F2U plan-1 C23 0.020 +F2U plan-1 C25 0.020 +F2U plan-1 C26 0.020 +F2U plan-1 C28 0.020 +F2U plan-1 H8 0.020 +F2U plan-1 H9 0.020 +F2U plan-1 N18 0.020 +F2U plan-1 N21 0.020 +F2U plan-1 O20 0.020 +F2U plan-1 O24 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +F2U ring-1 N18 YES +F2U ring-1 C19 YES +F2U ring-1 N21 YES +F2U ring-1 C23 YES +F2U ring-1 C25 YES +F2U ring-1 C26 YES +F2U ring-2 C06 NO +F2U ring-2 O08 NO +F2U ring-2 C09 NO +F2U ring-2 C13 NO +F2U ring-2 C16 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -F2U SMILES ACDLabs 12.01 O=C1NC(=O)N(C=C1C#C)C2OC(C(O)C2(F)F)CO -F2U InChI InChI 1.03 InChI=1S/C11H10F2N2O5/c1-2-5-3-15(10(19)14-8(5)18)9-11(12,13)7(17)6(4-16)20-9/h1,3,6-7,9,16-17H,4H2,(H,14,18,19)/t6-,7-,9-/m1/s1 -F2U InChIKey InChI 1.03 JFVJRPYRLUHQTG-ZXFLCMHBSA-N -F2U SMILES_CANONICAL CACTVS 3.370 OC[C@H]1O[C@@H](N2C=C(C#C)C(=O)NC2=O)C(F)(F)[C@@H]1O -F2U SMILES CACTVS 3.370 OC[CH]1O[CH](N2C=C(C#C)C(=O)NC2=O)C(F)(F)[CH]1O -F2U SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C#CC1=CN(C(=O)NC1=O)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F -F2U SMILES "OpenEye OEToolkits" 1.7.6 C#CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)(F)F +F2U SMILES ACDLabs 12.01 "O=C1NC(=O)N(C=C1C#C)C2OC(C(O)C2(F)F)CO" +F2U InChI InChI 1.03 "InChI=1S/C11H10F2N2O5/c1-2-5-3-15(10(19)14-8(5)18)9-11(12,13)7(17)6(4-16)20-9/h1,3,6-7,9,16-17H,4H2,(H,14,18,19)/t6-,7-,9-/m1/s1" +F2U InChIKey InChI 1.03 JFVJRPYRLUHQTG-ZXFLCMHBSA-N +F2U SMILES_CANONICAL CACTVS 3.370 "OC[C@H]1O[C@@H](N2C=C(C#C)C(=O)NC2=O)C(F)(F)[C@@H]1O" +F2U SMILES CACTVS 3.370 "OC[CH]1O[CH](N2C=C(C#C)C(=O)NC2=O)C(F)(F)[CH]1O" +F2U SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C#CC1=CN(C(=O)NC1=O)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F" +F2U SMILES "OpenEye OEToolkits" 1.7.6 "C#CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)(F)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -F2U acedrg 243 "dictionary generator" -F2U acedrg_database 11 "data source" -F2U rdkit 2017.03.2 "Chemoinformatics tool" -F2U refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +F2U acedrg 326 "dictionary generator" +F2U acedrg_database 12 "data source" +F2U rdkit 2023.03.3 "Chemoinformatics tool" +F2U servalcat 0.4.120 'optimization tool' diff --git a/f/F3F.cif b/f/F3F.cif index 3d7875bc2..9137c0b2f 100644 --- a/f/F3F.cif +++ b/f/F3F.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,97 +7,137 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -F3F F3F "S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5-(PHENYLETHYNYL)FURAN-2-CARBOTHIOATE" NON-POLYMER 33 25 . -# +F3F F3F "S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5-(PHENYLETHYNYL)FURAN-2-CARBOTHIOATE" NON-POLYMER 33 25 . + data_comp_F3F -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -F3F CAA C CR16 0 -25.654 -35.298 4.557 -F3F CAB C CR16 0 -26.528 -34.783 5.502 -F3F CAC C CR16 0 -26.726 -35.440 6.700 -F3F CAD C CR16 0 -26.050 -36.617 6.961 -F3F CAE C CR16 0 -25.174 -37.142 6.024 -F3F CAF C CR6 0 -24.965 -36.488 4.807 -F3F CAG C CSP 0 -24.055 -37.027 3.829 -F3F CAH C CSP 0 -23.284 -37.410 3.000 -F3F CAI C CR5 0 -22.346 -37.794 1.998 -F3F OAM O O2 0 -21.656 -38.959 2.152 -F3F CAJ C CR15 0 -21.956 -37.191 0.817 -F3F CAK C CR15 0 -20.992 -38.030 0.238 -F3F CAL C CR5 0 -20.826 -39.090 1.063 -F3F CAN C C 0 -19.964 -40.245 0.949 -F3F OAY O O 0 -19.203 -40.390 0.019 -F3F SAO S S2 0 -20.077 -41.455 2.230 -F3F CAP C CR5 0 -21.195 -42.782 2.059 -F3F NAT N NR5 0 -21.119 -43.721 1.090 -F3F CAS C CR5 0 -22.141 -44.582 1.267 -F3F CAU C CT 0 -22.433 -45.766 0.423 -F3F FAW F F 0 -23.047 -45.434 -0.704 -F3F FAX F F 0 -21.329 -46.416 0.079 -F3F FAV F F 0 -23.214 -46.643 1.040 -F3F NAR N NRD5 0 -22.836 -44.201 2.306 -F3F NAQ N NRD5 0 -22.237 -43.050 2.819 -F3F HAA H H 0 -25.525 -34.844 3.743 -F3F HAB H H 0 -26.990 -33.979 5.325 -F3F HAC H H 0 -27.322 -35.085 7.341 -F3F HAD H H 0 -26.186 -37.066 7.780 -F3F HAE H H 0 -24.717 -37.944 6.209 -F3F HAJ H H 0 -22.267 -36.380 0.459 -F3F HAK H H 0 -20.543 -37.884 -0.572 -F3F HAT H H 0 -20.502 -43.758 0.453 +F3F CAA CAA C CR16 0 -5.321 -0.577 0.452 +F3F CAB CAB C CR16 0 -6.561 -0.745 1.041 +F3F CAC CAC C CR16 0 -6.781 -0.318 2.330 +F3F CAD CAD C CR16 0 -5.765 0.278 3.039 +F3F CAE CAE C CR16 0 -4.520 0.453 2.463 +F3F CAF CAF C CR6 0 -4.284 0.028 1.158 +F3F CAG CAG C CSP 0 -2.994 0.200 0.553 +F3F CAH CAH C CSP 0 -1.918 0.305 0.034 +F3F CAI CAI C CR5 0 -0.654 0.374 -0.606 +F3F OAM OAM O O 0 0.101 1.507 -0.470 +F3F CAJ CAJ C CR15 0 0.021 -0.528 -1.400 +F3F CAK CAK C CR15 0 1.232 0.082 -1.753 +F3F CAL CAL C CR5 0 1.273 1.291 -1.153 +F3F CAN CAN C C 0 2.265 2.369 -1.226 +F3F OAY OAY O O 0 1.994 3.464 -0.810 +F3F SAO SAO S S2 0 3.765 2.167 -2.204 +F3F CAP CAP C CR5 0 4.618 0.679 -1.848 +F3F NAT NAT N NH1 0 4.492 -0.030 -0.699 +F3F CAS CAS C CR5 0 5.311 -1.103 -0.797 +F3F CAU CAU C CT 0 5.520 -2.152 0.232 +F3F FAW FAW F F 0 6.793 -2.251 0.591 +F3F FAX FAX F F 0 4.834 -1.912 1.340 +F3F FAV FAV F F 0 5.152 -3.351 -0.195 +F3F NAR NAR N N20 0 5.905 -1.073 -1.995 +F3F NAQ NAQ N N20 0 5.448 0.071 -2.655 +F3F HAA HAA H H 0 -5.178 -0.872 -0.432 +F3F HAB HAB H H 0 -7.260 -1.155 0.555 +F3F HAC HAC H H 0 -7.629 -0.435 2.728 +F3F HAD HAD H H 0 -5.918 0.571 3.924 +F3F HAE HAE H H 0 -3.828 0.863 2.955 +F3F HAJ HAJ H H 0 -0.274 -1.387 -1.652 +F3F HAK HAK H H 0 1.907 -0.293 -2.291 +F3F HAT HAT H H 0 4.001 0.196 -0.010 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +F3F CAA C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +F3F CAB C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +F3F CAC C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +F3F CAD C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +F3F CAE C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +F3F CAF C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +F3F CAG C(C[6a]C[6a]2)(CC[5a]) +F3F CAH C(C[5a]C[5a]O[5a])(CC[6a]) +F3F CAI C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC){1|C<3>,1|H<1>} +F3F OAM O[5a](C[5a]C[5a]C)2{2|H<1>} +F3F CAJ C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>} +F3F CAK C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<2>} +F3F CAL C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COS){1|C<2>,1|H<1>} +F3F CAN C(C[5a]C[5a]O[5a])(SC[5a])(O) +F3F OAY O(CC[5a]S) +F3F SAO S(C[5a]N[5a]2)(CC[5a]O) +F3F CAP C[5a](N[5a]C[5a]H)(N[5a]N[5a])(SC){1|C<4>} +F3F NAT N[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(H) +F3F CAS C[5a](N[5a]C[5a]H)(N[5a]N[5a])(CF3){1|S<2>} +F3F CAU C(C[5a]N[5a]2)(F)3 +F3F FAW F(CC[5a]FF) +F3F FAX F(CC[5a]FF) +F3F FAV F(CC[5a]FF) +F3F NAR N[5a](C[5a]N[5a]C)(N[5a]C[5a]){1|H<1>,1|S<2>} +F3F NAQ N[5a](C[5a]N[5a]S)(N[5a]C[5a]){1|C<4>,1|H<1>} +F3F HAA H(C[6a]C[6a]2) +F3F HAB H(C[6a]C[6a]2) +F3F HAC H(C[6a]C[6a]2) +F3F HAD H(C[6a]C[6a]2) +F3F HAE H(C[6a]C[6a]2) +F3F HAJ H(C[5a]C[5a]2) +F3F HAK H(C[5a]C[5a]2) +F3F HAT H(N[5a]C[5a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -F3F CAA CAB DOUBLE y 1.383 0.0100 1.383 0.0100 -F3F CAA CAF SINGLE y 1.393 0.0111 1.393 0.0111 -F3F CAB CAC SINGLE y 1.376 0.0124 1.376 0.0124 -F3F CAC CAD DOUBLE y 1.376 0.0135 1.376 0.0135 -F3F CAD CAE SINGLE y 1.383 0.0100 1.383 0.0100 -F3F CAE CAF DOUBLE y 1.393 0.0111 1.393 0.0111 -F3F CAF CAG SINGLE n 1.440 0.0103 1.440 0.0103 -F3F CAG CAH TRIPLE n 1.196 0.0144 1.196 0.0144 -F3F CAH CAI SINGLE n 1.425 0.0114 1.425 0.0114 -F3F CAI OAM SINGLE y 1.364 0.0102 1.364 0.0102 -F3F CAI CAJ DOUBLE y 1.385 0.0125 1.385 0.0125 -F3F OAM CAL SINGLE y 1.373 0.0127 1.373 0.0127 -F3F CAJ CAK SINGLE y 1.401 0.0152 1.401 0.0152 -F3F CAK CAL DOUBLE y 1.350 0.0131 1.350 0.0131 -F3F CAL CAN SINGLE n 1.441 0.0157 1.441 0.0157 -F3F CAN OAY DOUBLE n 1.211 0.0160 1.211 0.0160 -F3F CAN SAO SINGLE n 1.762 0.0200 1.762 0.0200 -F3F SAO CAP SINGLE n 1.744 0.0119 1.744 0.0119 -F3F CAP NAT SINGLE y 1.353 0.0152 1.353 0.0152 -F3F CAP NAQ DOUBLE y 1.317 0.0104 1.317 0.0104 -F3F NAT CAS SINGLE y 1.348 0.0148 1.348 0.0148 -F3F CAS CAU SINGLE n 1.483 0.0100 1.483 0.0100 -F3F CAS NAR DOUBLE y 1.306 0.0100 1.306 0.0100 -F3F CAU FAW SINGLE n 1.326 0.0147 1.326 0.0147 -F3F CAU FAX SINGLE n 1.326 0.0147 1.326 0.0147 -F3F CAU FAV SINGLE n 1.326 0.0147 1.326 0.0147 -F3F NAR NAQ SINGLE y 1.395 0.0100 1.395 0.0100 -F3F CAA HAA SINGLE n 1.082 0.0130 0.941 0.0168 -F3F CAB HAB SINGLE n 1.082 0.0130 0.944 0.0150 -F3F CAC HAC SINGLE n 1.082 0.0130 0.944 0.0161 -F3F CAD HAD SINGLE n 1.082 0.0130 0.944 0.0150 -F3F CAE HAE SINGLE n 1.082 0.0130 0.941 0.0168 -F3F CAJ HAJ SINGLE n 1.082 0.0130 0.940 0.0133 -F3F CAK HAK SINGLE n 1.082 0.0130 0.937 0.0166 -F3F NAT HAT SINGLE n 1.016 0.0100 0.887 0.0200 +F3F CAA CAB DOUBLE y 1.383 0.0124 1.383 0.0124 +F3F CAA CAF SINGLE y 1.392 0.0124 1.392 0.0124 +F3F CAB CAC SINGLE y 1.376 0.0151 1.376 0.0151 +F3F CAC CAD DOUBLE y 1.375 0.0170 1.375 0.0170 +F3F CAD CAE SINGLE y 1.383 0.0124 1.383 0.0124 +F3F CAE CAF DOUBLE y 1.392 0.0124 1.392 0.0124 +F3F CAF CAG SINGLE n 1.435 0.0100 1.435 0.0100 +F3F CAG CAH TRIPLE n 1.198 0.0106 1.198 0.0106 +F3F CAH CAI SINGLE n 1.418 0.0100 1.418 0.0100 +F3F CAI OAM SINGLE y 1.370 0.0122 1.370 0.0122 +F3F CAI CAJ DOUBLE y 1.387 0.0200 1.387 0.0200 +F3F OAM CAL SINGLE y 1.370 0.0106 1.370 0.0106 +F3F CAJ CAK SINGLE y 1.401 0.0100 1.401 0.0100 +F3F CAK CAL DOUBLE y 1.348 0.0122 1.348 0.0122 +F3F CAL CAN SINGLE n 1.465 0.0111 1.465 0.0111 +F3F CAN OAY DOUBLE n 1.202 0.0100 1.202 0.0100 +F3F CAN SAO SINGLE n 1.795 0.0177 1.795 0.0177 +F3F SAO CAP SINGLE n 1.750 0.0100 1.750 0.0100 +F3F CAP NAT SINGLE y 1.356 0.0159 1.356 0.0159 +F3F CAP NAQ DOUBLE y 1.305 0.0200 1.305 0.0200 +F3F NAT CAS SINGLE y 1.353 0.0111 1.353 0.0111 +F3F CAS CAU SINGLE n 1.484 0.0111 1.484 0.0111 +F3F CAS NAR DOUBLE y 1.339 0.0200 1.339 0.0200 +F3F CAU FAW SINGLE n 1.324 0.0200 1.324 0.0200 +F3F CAU FAX SINGLE n 1.324 0.0200 1.324 0.0200 +F3F CAU FAV SINGLE n 1.324 0.0200 1.324 0.0200 +F3F NAR NAQ SINGLE y 1.397 0.0100 1.397 0.0100 +F3F CAA HAA SINGLE n 1.085 0.0150 0.943 0.0163 +F3F CAB HAB SINGLE n 1.085 0.0150 0.945 0.0183 +F3F CAC HAC SINGLE n 1.085 0.0150 0.944 0.0170 +F3F CAD HAD SINGLE n 1.085 0.0150 0.945 0.0183 +F3F CAE HAE SINGLE n 1.085 0.0150 0.943 0.0163 +F3F CAJ HAJ SINGLE n 1.085 0.0150 0.942 0.0176 +F3F CAK HAK SINGLE n 1.085 0.0150 0.942 0.0134 +F3F NAT HAT SINGLE n 1.013 0.0120 0.875 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -106,60 +145,61 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -F3F CAB CAA CAF 120.307 1.50 -F3F CAB CAA HAA 119.818 1.50 -F3F CAF CAA HAA 119.875 1.50 -F3F CAA CAB CAC 120.334 1.50 -F3F CAA CAB HAB 119.787 1.50 -F3F CAC CAB HAB 119.878 1.50 -F3F CAB CAC CAD 120.052 1.50 -F3F CAB CAC HAC 119.974 1.50 -F3F CAD CAC HAC 119.974 1.50 -F3F CAC CAD CAE 120.334 1.50 -F3F CAC CAD HAD 119.878 1.50 -F3F CAE CAD HAD 119.787 1.50 -F3F CAD CAE CAF 120.307 1.50 -F3F CAD CAE HAE 119.818 1.50 -F3F CAF CAE HAE 119.875 1.50 -F3F CAA CAF CAE 118.666 1.50 -F3F CAA CAF CAG 120.667 1.50 -F3F CAE CAF CAG 120.667 1.50 -F3F CAF CAG CAH 176.888 1.50 -F3F CAG CAH CAI 177.268 1.79 -F3F CAH CAI OAM 118.670 1.50 -F3F CAH CAI CAJ 131.780 1.50 -F3F OAM CAI CAJ 109.549 1.50 -F3F CAI OAM CAL 107.801 2.29 -F3F CAI CAJ CAK 106.666 1.50 -F3F CAI CAJ HAJ 127.424 2.63 -F3F CAK CAJ HAJ 125.910 1.50 -F3F CAJ CAK CAL 106.839 1.50 -F3F CAJ CAK HAK 126.659 1.50 -F3F CAL CAK HAK 126.505 1.50 -F3F OAM CAL CAK 109.140 1.50 -F3F OAM CAL CAN 118.968 2.02 -F3F CAK CAL CAN 131.892 2.33 -F3F CAL CAN OAY 122.734 1.69 -F3F CAL CAN SAO 114.566 3.00 -F3F OAY CAN SAO 122.700 2.65 -F3F CAN SAO CAP 120.000 3.00 -F3F SAO CAP NAT 124.234 2.05 -F3F SAO CAP NAQ 127.038 3.00 -F3F NAT CAP NAQ 108.728 1.88 -F3F CAP NAT CAS 107.936 2.04 -F3F CAP NAT HAT 125.603 3.00 -F3F CAS NAT HAT 126.462 2.25 -F3F NAT CAS CAU 125.889 1.50 -F3F NAT CAS NAR 108.728 1.88 -F3F CAU CAS NAR 125.383 3.00 -F3F CAS CAU FAW 112.303 1.50 -F3F CAS CAU FAX 112.303 1.50 -F3F CAS CAU FAV 112.303 1.50 -F3F FAW CAU FAX 106.954 1.50 -F3F FAW CAU FAV 106.954 1.50 -F3F FAX CAU FAV 106.954 1.50 -F3F CAS NAR NAQ 107.459 1.50 -F3F CAP NAQ NAR 107.149 1.58 +F3F CAB CAA CAF 120.207 1.50 +F3F CAB CAA HAA 119.876 1.50 +F3F CAF CAA HAA 119.917 1.50 +F3F CAA CAB CAC 120.377 1.50 +F3F CAA CAB HAB 119.757 1.50 +F3F CAC CAB HAB 119.867 1.50 +F3F CAB CAC CAD 120.069 1.50 +F3F CAB CAC HAC 119.966 1.50 +F3F CAD CAC HAC 119.966 1.50 +F3F CAC CAD CAE 120.377 1.50 +F3F CAC CAD HAD 119.867 1.50 +F3F CAE CAD HAD 119.757 1.50 +F3F CAD CAE CAF 120.207 1.50 +F3F CAD CAE HAE 119.876 1.50 +F3F CAF CAE HAE 119.917 1.50 +F3F CAA CAF CAE 118.761 1.50 +F3F CAA CAF CAG 120.621 1.50 +F3F CAE CAF CAG 120.621 1.50 +F3F CAF CAG CAH 180.000 3.00 +F3F CAG CAH CAI 180.000 3.00 +F3F CAH CAI OAM 117.700 3.00 +F3F CAH CAI CAJ 132.102 1.63 +F3F OAM CAI CAJ 110.198 1.50 +F3F CAI OAM CAL 106.802 1.50 +F3F CAI CAJ CAK 106.535 1.50 +F3F CAI CAJ HAJ 126.687 1.50 +F3F CAK CAJ HAJ 126.778 1.50 +F3F CAJ CAK CAL 107.152 1.50 +F3F CAJ CAK HAK 126.544 1.50 +F3F CAL CAK HAK 126.304 1.50 +F3F OAM CAL CAK 109.313 1.50 +F3F OAM CAL CAN 119.735 3.00 +F3F CAK CAL CAN 130.951 3.00 +F3F CAL CAN OAY 122.604 3.00 +F3F CAL CAN SAO 116.571 3.00 +F3F OAY CAN SAO 120.825 3.00 +F3F CAN SAO CAP 102.343 3.00 +F3F SAO CAP NAT 123.397 3.00 +F3F SAO CAP NAQ 126.528 3.00 +F3F NAT CAP NAQ 110.075 3.00 +F3F CAP NAT CAS 107.687 3.00 +F3F CAP NAT HAT 125.496 3.00 +F3F CAS NAT HAT 126.817 3.00 +F3F NAT CAS CAU 126.288 1.50 +F3F NAT CAS NAR 108.396 3.00 +F3F CAU CAS NAR 125.316 3.00 +F3F CAS CAU FAW 111.875 1.50 +F3F CAS CAU FAX 111.875 1.50 +F3F CAS CAU FAV 111.875 1.50 +F3F FAW CAU FAX 106.138 3.00 +F3F FAW CAU FAV 106.138 3.00 +F3F FAX CAU FAV 106.138 3.00 +F3F CAS NAR NAQ 107.102 1.50 +F3F CAP NAQ NAR 106.740 1.77 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -170,29 +210,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -F3F const_sp2_sp2_1 CAF CAA CAB CAC 0.000 5.0 2 -F3F const_45 CAB CAA CAF CAG 180.000 10.0 2 -F3F const_29 CAI CAJ CAK CAL 0.000 10.0 2 -F3F const_26 CAJ CAK CAL CAN 180.000 10.0 2 -F3F sp2_sp2_4 OAM CAL CAN OAY 180.000 5.0 2 -F3F sp2_sp2_6 OAY CAN SAO CAP 0.000 5.0 2 -F3F sp2_sp2_7 NAT CAP SAO CAN 180.000 5.0 2 -F3F const_35 SAO CAP NAT CAS 180.000 10.0 2 -F3F const_53 SAO CAP NAQ NAR 180.000 10.0 2 -F3F const_39 CAU CAS NAT CAP 180.000 10.0 2 -F3F sp2_sp3_1 NAT CAS CAU FAW 150.000 10.0 6 -F3F const_42 CAU CAS NAR NAQ 180.000 10.0 2 -F3F const_sp2_sp2_5 CAA CAB CAC CAD 0.000 5.0 2 -F3F const_43 CAP NAQ NAR CAS 0.000 10.0 2 -F3F const_sp2_sp2_9 CAB CAC CAD CAE 0.000 5.0 2 -F3F const_13 CAC CAD CAE CAF 0.000 10.0 2 -F3F const_18 CAD CAE CAF CAG 180.000 10.0 2 -F3F other_tor_1 CAH CAG CAF CAA 90.000 10.0 1 -F3F other_tor_3 CAF CAG CAH CAI 180.000 10.0 1 -F3F other_tor_4 CAG CAH CAI OAM 90.000 10.0 1 -F3F const_50 CAH CAI CAJ CAK 180.000 10.0 2 -F3F const_22 CAH CAI OAM CAL 180.000 10.0 2 -F3F const_24 CAN CAL OAM CAI 180.000 10.0 2 +F3F const_0 CAF CAA CAB CAC 0.000 0.0 1 +F3F const_1 CAB CAA CAF CAG 180.000 0.0 1 +F3F const_2 CAI CAJ CAK CAL 0.000 0.0 1 +F3F const_3 CAJ CAK CAL CAN 180.000 0.0 1 +F3F sp2_sp2_1 OAM CAL CAN OAY 180.000 5.0 2 +F3F sp2_sp2_2 OAY CAN SAO CAP 0.000 5.0 2 +F3F sp2_sp2_3 NAT CAP SAO CAN 180.000 5.0 2 +F3F const_4 SAO CAP NAT CAS 180.000 0.0 1 +F3F const_5 SAO CAP NAQ NAR 180.000 0.0 1 +F3F const_6 CAU CAS NAT CAP 180.000 0.0 1 +F3F sp2_sp3_1 NAT CAS CAU FAW 150.000 20.0 6 +F3F const_7 CAU CAS NAR NAQ 180.000 0.0 1 +F3F const_8 CAA CAB CAC CAD 0.000 0.0 1 +F3F const_9 CAP NAQ NAR CAS 0.000 0.0 1 +F3F const_10 CAB CAC CAD CAE 0.000 0.0 1 +F3F const_11 CAC CAD CAE CAF 0.000 0.0 1 +F3F const_12 CAD CAE CAF CAG 180.000 0.0 1 +F3F const_13 CAH CAI CAJ CAK 180.000 0.0 1 +F3F const_14 CAH CAI OAM CAL 180.000 0.0 1 +F3F const_15 CAN CAL OAM CAI 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -201,64 +239,89 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -F3F chir_1 CAU FAW FAX FAV both +F3F chir_1 CAU FAW FAX FAV both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -F3F plan-1 CAA 0.020 -F3F plan-1 CAB 0.020 -F3F plan-1 CAC 0.020 -F3F plan-1 CAD 0.020 -F3F plan-1 CAE 0.020 -F3F plan-1 CAF 0.020 -F3F plan-1 CAG 0.020 -F3F plan-1 HAA 0.020 -F3F plan-1 HAB 0.020 -F3F plan-1 HAC 0.020 -F3F plan-1 HAD 0.020 -F3F plan-1 HAE 0.020 -F3F plan-2 CAH 0.020 -F3F plan-2 CAI 0.020 -F3F plan-2 CAJ 0.020 -F3F plan-2 CAK 0.020 -F3F plan-2 CAL 0.020 -F3F plan-2 CAN 0.020 -F3F plan-2 HAJ 0.020 -F3F plan-2 HAK 0.020 -F3F plan-2 OAM 0.020 -F3F plan-3 CAP 0.020 -F3F plan-3 CAS 0.020 -F3F plan-3 CAU 0.020 -F3F plan-3 HAT 0.020 -F3F plan-3 NAQ 0.020 -F3F plan-3 NAR 0.020 -F3F plan-3 NAT 0.020 -F3F plan-3 SAO 0.020 -F3F plan-4 CAL 0.020 -F3F plan-4 CAN 0.020 -F3F plan-4 OAY 0.020 -F3F plan-4 SAO 0.020 +F3F plan-1 CAA 0.020 +F3F plan-1 CAB 0.020 +F3F plan-1 CAC 0.020 +F3F plan-1 CAD 0.020 +F3F plan-1 CAE 0.020 +F3F plan-1 CAF 0.020 +F3F plan-1 CAG 0.020 +F3F plan-1 HAA 0.020 +F3F plan-1 HAB 0.020 +F3F plan-1 HAC 0.020 +F3F plan-1 HAD 0.020 +F3F plan-1 HAE 0.020 +F3F plan-2 CAH 0.020 +F3F plan-2 CAI 0.020 +F3F plan-2 CAJ 0.020 +F3F plan-2 CAK 0.020 +F3F plan-2 CAL 0.020 +F3F plan-2 CAN 0.020 +F3F plan-2 HAJ 0.020 +F3F plan-2 HAK 0.020 +F3F plan-2 OAM 0.020 +F3F plan-3 CAP 0.020 +F3F plan-3 CAS 0.020 +F3F plan-3 CAU 0.020 +F3F plan-3 HAT 0.020 +F3F plan-3 NAQ 0.020 +F3F plan-3 NAR 0.020 +F3F plan-3 NAT 0.020 +F3F plan-3 SAO 0.020 +F3F plan-4 CAL 0.020 +F3F plan-4 CAN 0.020 +F3F plan-4 OAY 0.020 +F3F plan-4 SAO 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +F3F ring-1 CAA YES +F3F ring-1 CAB YES +F3F ring-1 CAC YES +F3F ring-1 CAD YES +F3F ring-1 CAE YES +F3F ring-1 CAF YES +F3F ring-2 CAI YES +F3F ring-2 OAM YES +F3F ring-2 CAJ YES +F3F ring-2 CAK YES +F3F ring-2 CAL YES +F3F ring-3 CAP YES +F3F ring-3 NAT YES +F3F ring-3 CAS YES +F3F ring-3 NAR YES +F3F ring-3 NAQ YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -F3F SMILES ACDLabs 10.04 FC(F)(F)c3nnc(SC(=O)c2oc(C#Cc1ccccc1)cc2)n3 -F3F SMILES_CANONICAL CACTVS 3.341 FC(F)(F)c1[nH]c(SC(=O)c2oc(cc2)C#Cc3ccccc3)nn1 -F3F SMILES CACTVS 3.341 FC(F)(F)c1[nH]c(SC(=O)c2oc(cc2)C#Cc3ccccc3)nn1 -F3F SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C#Cc2ccc(o2)C(=O)Sc3[nH]c(nn3)C(F)(F)F -F3F SMILES "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C#Cc2ccc(o2)C(=O)Sc3[nH]c(nn3)C(F)(F)F -F3F InChI InChI 1.03 InChI=1S/C16H8F3N3O2S/c17-16(18,19)14-20-15(22-21-14)25-13(23)12-9-8-11(24-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,20,21,22) -F3F InChIKey InChI 1.03 VNGWUVBXUIDQTK-UHFFFAOYSA-N +F3F SMILES ACDLabs 10.04 "FC(F)(F)c3nnc(SC(=O)c2oc(C#Cc1ccccc1)cc2)n3" +F3F SMILES_CANONICAL CACTVS 3.341 "FC(F)(F)c1[nH]c(SC(=O)c2oc(cc2)C#Cc3ccccc3)nn1" +F3F SMILES CACTVS 3.341 "FC(F)(F)c1[nH]c(SC(=O)c2oc(cc2)C#Cc3ccccc3)nn1" +F3F SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C#Cc2ccc(o2)C(=O)Sc3[nH]c(nn3)C(F)(F)F" +F3F SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C#Cc2ccc(o2)C(=O)Sc3[nH]c(nn3)C(F)(F)F" +F3F InChI InChI 1.03 "InChI=1S/C16H8F3N3O2S/c17-16(18,19)14-20-15(22-21-14)25-13(23)12-9-8-11(24-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,20,21,22)" +F3F InChIKey InChI 1.03 VNGWUVBXUIDQTK-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -F3F acedrg 243 "dictionary generator" -F3F acedrg_database 11 "data source" -F3F rdkit 2017.03.2 "Chemoinformatics tool" -F3F refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +F3F acedrg 326 "dictionary generator" +F3F acedrg_database 12 "data source" +F3F rdkit 2023.03.3 "Chemoinformatics tool" +F3F servalcat 0.4.120 'optimization tool' diff --git a/f/F6M.cif b/f/F6M.cif index afadd850b..6059e3366 100644 --- a/f/F6M.cif +++ b/f/F6M.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,184 +7,268 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -F6M F6M N-[(2S)-1-[5-[2-[(4-cyanophenyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxidanylidene-propan-2-yl]-4-(dimethylamino)-N-methyl-but-2-enamide NON-POLYMER 77 39 . -# +F6M F6M "N-[(2S)-1-[5-[2-[(4-cyanophenyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxidanylidene-propan-2-yl]-4-(dimethylamino)-N-methyl-but-2-enamide" NON-POLYMER 77 39 . + data_comp_F6M -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -F6M N3 N NSP 0 -27.028 -0.942 -11.341 -F6M C11 C CSP 0 -27.152 -0.155 -10.511 -F6M C8 C CR6 0 -27.274 0.837 -9.473 -F6M C9 C CR16 0 -26.782 2.126 -9.676 -F6M C10 C CR16 0 -26.895 3.077 -8.682 -F6M C7 C CR16 0 -27.881 0.510 -8.260 -F6M C6 C CR16 0 -27.996 1.459 -7.264 -F6M C5 C CR6 0 -27.504 2.757 -7.460 -F6M N2 N NH1 0 -27.629 3.722 -6.433 -F6M C4 C CR6 0 -27.976 5.030 -6.510 -F6M N1 N NRD6 0 -28.915 5.381 -7.427 -F6M C3 C CR6 0 -29.267 6.677 -7.523 -F6M N8 N NH1 0 -30.205 7.029 -8.435 -F6M C2 C CH2 0 -30.305 6.475 -9.778 -F6M C1 C CH2 0 -29.291 7.043 -10.722 -F6M C31 C CH3 0 -27.947 6.341 -10.653 -F6M N4 N NRD6 0 -27.361 5.888 -5.662 -F6M C12 C CR16 0 -27.706 7.178 -5.738 -F6M C13 C CR6 0 -28.656 7.641 -6.649 -F6M C14 C CSP 0 -29.001 9.039 -6.699 -F6M C15 C CSP 0 -29.276 10.197 -6.665 -F6M C16 C CH2 0 -29.629 11.618 -6.544 -F6M C17 C CH2 0 -29.888 12.036 -5.097 -F6M C18 C CH2 0 -28.617 12.217 -4.290 -F6M N5 N NH1 0 -28.857 12.839 -2.993 -F6M C19 C C 0 -28.987 14.155 -2.777 -F6M O1 O O 0 -28.908 14.991 -3.676 -F6M C20 C CH1 0 -29.234 14.593 -1.326 -F6M C28 C CH3 0 -30.012 15.904 -1.282 -F6M N6 N N 0 -27.994 14.673 -0.523 -F6M C27 C CH3 0 -26.889 15.454 -1.095 -F6M C21 C C 0 -27.862 14.010 0.705 -F6M O2 O O 0 -28.874 13.606 1.281 -F6M C22 C C1 0 -26.628 13.821 1.332 -F6M C23 C C1 0 -26.417 13.253 2.517 -F6M C24 C CH2 0 -25.051 13.057 3.137 -F6M N7 N NT 0 -24.554 14.132 4.012 -F6M C25 C CH3 0 -25.427 14.356 5.163 -F6M C26 C CH3 0 -24.340 15.380 3.283 -F6M H1 H H 0 -26.370 2.353 -10.491 -F6M H2 H H 0 -26.562 3.946 -8.824 -F6M H3 H H 0 -28.215 -0.357 -8.115 -F6M H4 H H 0 -28.407 1.236 -6.447 -F6M H5 H H 0 -27.464 3.432 -5.624 -F6M H6 H H 0 -30.811 7.618 -8.192 -F6M H7 H H 0 -31.199 6.664 -10.129 -F6M H8 H H 0 -30.201 5.502 -9.739 -F6M H9 H H 0 -29.168 7.993 -10.517 -F6M H10 H H 0 -29.641 6.976 -11.635 -F6M H11 H H 0 -27.402 6.609 -11.414 -F6M H12 H H 0 -28.077 5.377 -10.676 -F6M H13 H H 0 -27.492 6.586 -9.829 -F6M H14 H H 0 -27.292 7.796 -5.158 -F6M H15 H H 0 -30.437 11.790 -7.077 -F6M H16 H H 0 -28.897 12.162 -6.911 -F6M H17 H H 0 -30.445 11.354 -4.666 -F6M H18 H H 0 -30.389 12.878 -5.097 -F6M H19 H H 0 -27.987 12.770 -4.800 -F6M H20 H H 0 -28.200 11.341 -4.149 -F6M H21 H H 0 -28.912 12.303 -2.307 -F6M H22 H H 0 -29.803 13.907 -0.912 -F6M H23 H H 0 -29.457 16.631 -1.611 -F6M H24 H H 0 -30.279 16.095 -0.367 -F6M H25 H H 0 -30.806 15.831 -1.839 -F6M H26 H H 0 -26.484 16.004 -0.405 -F6M H27 H H 0 -27.211 16.032 -1.804 -F6M H28 H H 0 -26.218 14.853 -1.456 -F6M H29 H H 0 -25.853 14.102 0.879 -F6M H31 H H 0 -27.164 12.949 3.012 -F6M H33 H H 0 -24.412 12.933 2.416 -F6M H34 H H 0 -25.073 12.234 3.652 -F6M H36 H H 0 -25.634 13.502 5.590 -F6M H37 H H 0 -26.258 14.782 4.873 -F6M H38 H H 0 -24.975 14.936 5.806 -F6M H39 H H 0 -23.894 16.024 3.867 -F6M H40 H H 0 -25.198 15.747 2.994 -F6M H41 H H 0 -23.779 15.211 2.501 +F6M N3 N1 N NSP 0 10.238 7.235 -1.776 +F6M C11 C1 C CSP 0 9.205 6.871 -1.447 +F6M C8 C2 C CR6 0 7.905 6.412 -1.032 +F6M C9 C3 C CR16 0 7.199 7.098 -0.051 +F6M C10 C4 C CR16 0 5.950 6.665 0.337 +F6M C7 C5 C CR16 0 7.345 5.279 -1.610 +F6M C6 C6 C CR16 0 6.100 4.842 -1.217 +F6M C5 C7 C CR6 0 5.391 5.507 -0.212 +F6M N2 N2 N NH1 0 4.093 5.113 0.215 +F6M C4 C8 C CR6 0 3.375 3.950 0.175 +F6M N1 N3 N N20 0 4.009 2.815 -0.155 +F6M C3 C9 C CR6 0 3.314 1.667 -0.194 +F6M N8 N4 N NH1 0 3.973 0.533 -0.528 +F6M C2 C10 C CH2 0 5.371 0.354 -0.908 +F6M C1 C11 C CH2 0 6.325 0.304 0.266 +F6M C31 C12 C CH3 0 6.357 -1.013 1.024 +F6M N4 N5 N N20 0 2.059 4.030 0.468 +F6M C12 C13 C CR16 0 1.355 2.911 0.431 +F6M C13 C14 C CR6 0 1.916 1.682 0.105 +F6M C14 C15 C CSP 0 1.126 0.487 0.072 +F6M C15 C16 C CSP 0 0.514 -0.536 0.019 +F6M C16 C17 C CH2 0 -0.199 -1.812 -0.072 +F6M C17 C18 C CH2 0 -1.246 -1.998 1.025 +F6M C18 C19 C CH2 0 -2.009 -3.320 0.949 +F6M N5 N6 N NH1 0 -2.982 -3.394 -0.140 +F6M C19 C20 C C 0 -3.572 -4.533 -0.556 +F6M O1 O1 O O 0 -3.364 -5.617 0.009 +F6M C20 C21 C CH1 0 -4.533 -4.577 -1.764 +F6M C28 C22 C CH3 0 -4.278 -3.511 -2.832 +F6M N6 N7 N NH0 0 -5.960 -4.631 -1.345 +F6M C27 C23 C CH3 0 -6.785 -5.716 -1.921 +F6M C21 C24 C C 0 -6.618 -3.818 -0.373 +F6M O2 O2 O O 0 -7.610 -4.267 0.201 +F6M C22 C25 C C1 0 -6.149 -2.437 0.036 +F6M C23 C26 C C1 0 -6.692 -1.681 0.981 +F6M C24 C27 C CH2 0 -6.252 -0.317 1.419 +F6M N7 N8 N N30 0 -4.812 -0.258 1.836 +F6M C25 C28 C CH3 0 -4.581 -0.506 3.298 +F6M C26 C29 C CH3 0 -4.075 0.944 1.329 +F6M H1 H1 H H 0 7.568 7.869 0.349 +F6M H2 H2 H H 0 5.485 7.130 1.011 +F6M H3 H3 H H 0 7.815 4.804 -2.278 +F6M H4 H4 H H 0 5.734 4.073 -1.616 +F6M H5 H5 H H 0 3.631 5.764 0.586 +F6M H6 H6 H H 0 3.519 -0.214 -0.519 +F6M H7 H7 H H 0 5.452 -0.479 -1.426 +F6M H8 H8 H H 0 5.636 1.096 -1.497 +F6M H9 H9 H H 0 7.227 0.497 -0.060 +F6M H10 H10 H H 0 6.082 1.016 0.892 +F6M H11 H11 H H 0 6.994 -0.948 1.761 +F6M H12 H12 H H 0 6.632 -1.731 0.423 +F6M H13 H13 H H 0 5.470 -1.209 1.380 +F6M H14 H14 H H 0 0.435 2.951 0.635 +F6M H15 H15 H H 0 0.456 -2.540 -0.020 +F6M H16 H16 H H 0 -0.634 -1.866 -0.948 +F6M H17 H17 H H 0 -1.888 -1.259 0.973 +F6M H18 H18 H H 0 -0.800 -1.941 1.897 +F6M H19 H19 H H 0 -2.479 -3.450 1.798 +F6M H20 H20 H H 0 -1.369 -4.056 0.854 +F6M H21 H21 H H 0 -3.190 -2.629 -0.503 +F6M H22 H22 H H 0 -4.327 -5.428 -2.204 +F6M H23 H23 H H 0 -4.854 -3.674 -3.598 +F6M H24 H24 H H 0 -3.349 -3.549 -3.114 +F6M H25 H25 H H 0 -4.469 -2.631 -2.471 +F6M H26 H26 H H 0 -6.357 -6.099 -2.709 +F6M H27 H27 H H 0 -7.655 -5.365 -2.180 +F6M H28 H28 H H 0 -6.909 -6.417 -1.257 +F6M H29 H29 H H 0 -5.421 -2.046 -0.414 +F6M H31 H31 H H 0 -7.445 -2.034 1.436 +F6M H33 H33 H H 0 -6.823 -0.035 2.156 +F6M H34 H34 H H 0 -6.407 0.296 0.678 +F6M H36 H36 H H 0 -5.002 0.201 3.824 +F6M H37 H37 H H 0 -3.623 -0.521 3.486 +F6M H38 H38 H H 0 -4.967 -1.366 3.549 +F6M H39 H39 H H 0 -3.134 0.890 1.586 +F6M H40 H40 H H 0 -4.466 1.755 1.706 +F6M H41 H41 H H 0 -4.136 0.980 0.356 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +F6M N3 N(CC[6a]) +F6M C11 C(C[6a]C[6a]2)(N) +F6M C8 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +F6M C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +F6M C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +F6M C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +F6M C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +F6M C5 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,2|H<1>} +F6M N2 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +F6M C4 C[6a](N[6a]C[6a])2(NC[6a]H){1|C<3>,1|H<1>,1|N<3>} +F6M N1 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +F6M C3 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NCH){1|H<1>,1|N<2>,1|N<3>} +F6M N8 N(C[6a]C[6a]N[6a])(CCHH)(H) +F6M C2 C(NC[6a]H)(CCHH)(H)2 +F6M C1 C(CHHN)(CH3)(H)2 +F6M C31 C(CCHH)(H)3 +F6M N4 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){1|C<2>,1|C<3>} +F6M C12 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|N<2>,2|N<3>} +F6M C13 C[6a](C[6a]N[6a]H)(C[6a]N[6a]N)(CC){1|C<3>} +F6M C14 C(C[6a]C[6a]2)(CC) +F6M C15 C(CC[6a])(CCHH) +F6M C16 C(CCHH)(CC)(H)2 +F6M C17 C(CCHH)(CHHN)(H)2 +F6M C18 C(CCHH)(NCH)(H)2 +F6M N5 N(CCHH)(CCO)(H) +F6M C19 C(CCHN)(NCH)(O) +F6M O1 O(CCN) +F6M C20 C(CH3)(CNO)(NCC)(H) +F6M C28 C(CCHN)(H)3 +F6M N6 N(CCCH)(CH3)(CCO) +F6M C27 C(NCC)(H)3 +F6M C21 C(CCH)(NCC)(O) +F6M O2 O(CCN) +F6M C22 C(CCH)(CNO)(H) +F6M C23 C(CHHN)(CCH)(H) +F6M C24 C(CCH)(NCC)(H)2 +F6M N7 N(CCHH)(CH3)2 +F6M C25 C(NCC)(H)3 +F6M C26 C(NCC)(H)3 +F6M H1 H(C[6a]C[6a]2) +F6M H2 H(C[6a]C[6a]2) +F6M H3 H(C[6a]C[6a]2) +F6M H4 H(C[6a]C[6a]2) +F6M H5 H(NC[6a]2) +F6M H6 H(NC[6a]C) +F6M H7 H(CCHN) +F6M H8 H(CCHN) +F6M H9 H(CCCH) +F6M H10 H(CCCH) +F6M H11 H(CCHH) +F6M H12 H(CCHH) +F6M H13 H(CCHH) +F6M H14 H(C[6a]C[6a]N[6a]) +F6M H15 H(CCCH) +F6M H16 H(CCCH) +F6M H17 H(CCCH) +F6M H18 H(CCCH) +F6M H19 H(CCHN) +F6M H20 H(CCHN) +F6M H21 H(NCC) +F6M H22 H(CCCN) +F6M H23 H(CCHH) +F6M H24 H(CCHH) +F6M H25 H(CCHH) +F6M H26 H(CHHN) +F6M H27 H(CHHN) +F6M H28 H(CHHN) +F6M H29 H(CCC) +F6M H31 H(CCC) +F6M H33 H(CCHN) +F6M H34 H(CCHN) +F6M H36 H(CHHN) +F6M H37 H(CHHN) +F6M H38 H(CHHN) +F6M H39 H(CHHN) +F6M H40 H(CHHN) +F6M H41 H(CHHN) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -F6M C1 C31 SINGLE n 1.514 0.0200 1.514 0.0200 -F6M C2 C1 SINGLE n 1.492 0.0200 1.492 0.0200 -F6M N3 C11 TRIPLE n 1.149 0.0200 1.149 0.0200 -F6M N8 C2 SINGLE n 1.453 0.0100 1.453 0.0100 -F6M C11 C8 SINGLE n 1.441 0.0112 1.441 0.0112 -F6M C8 C9 DOUBLE y 1.392 0.0100 1.392 0.0100 -F6M C9 C10 SINGLE y 1.377 0.0100 1.377 0.0100 -F6M C3 N8 SINGLE n 1.344 0.0157 1.344 0.0157 -F6M C8 C7 SINGLE y 1.392 0.0100 1.392 0.0100 -F6M C10 C5 DOUBLE y 1.398 0.0100 1.398 0.0100 -F6M N1 C3 DOUBLE y 1.341 0.0100 1.341 0.0100 -F6M C3 C13 SINGLE y 1.433 0.0100 1.433 0.0100 -F6M C4 N1 SINGLE y 1.347 0.0125 1.347 0.0125 -F6M C7 C6 DOUBLE y 1.377 0.0100 1.377 0.0100 -F6M C15 C16 SINGLE n 1.468 0.0104 1.468 0.0104 -F6M C16 C17 SINGLE n 1.527 0.0100 1.527 0.0100 -F6M C14 C15 TRIPLE n 1.190 0.0100 1.190 0.0100 -F6M C6 C5 SINGLE y 1.398 0.0100 1.398 0.0100 -F6M C5 N2 SINGLE n 1.413 0.0102 1.413 0.0102 -F6M C13 C14 SINGLE n 1.439 0.0120 1.439 0.0120 -F6M C12 C13 DOUBLE y 1.395 0.0100 1.395 0.0100 -F6M N2 C4 SINGLE n 1.352 0.0129 1.352 0.0129 -F6M C4 N4 DOUBLE y 1.348 0.0100 1.348 0.0100 -F6M C17 C18 SINGLE n 1.515 0.0163 1.515 0.0163 -F6M C18 N5 SINGLE n 1.456 0.0109 1.456 0.0109 -F6M N4 C12 SINGLE y 1.333 0.0100 1.333 0.0100 -F6M N5 C19 SINGLE n 1.336 0.0104 1.336 0.0104 -F6M C19 O1 DOUBLE n 1.229 0.0102 1.229 0.0102 -F6M C19 C20 SINGLE n 1.530 0.0100 1.530 0.0100 -F6M N6 C27 SINGLE n 1.451 0.0166 1.451 0.0166 -F6M C20 C28 SINGLE n 1.523 0.0100 1.523 0.0100 -F6M C20 N6 SINGLE n 1.470 0.0100 1.470 0.0100 -F6M N6 C21 SINGLE n 1.358 0.0200 1.358 0.0200 -F6M C21 C22 SINGLE n 1.366 0.0200 1.366 0.0200 -F6M C21 O2 DOUBLE n 1.229 0.0129 1.229 0.0129 -F6M C22 C23 DOUBLE n 1.324 0.0147 1.324 0.0147 -F6M C23 C24 SINGLE n 1.511 0.0129 1.511 0.0129 -F6M C24 N7 SINGLE n 1.463 0.0165 1.463 0.0165 -F6M N7 C26 SINGLE n 1.458 0.0123 1.458 0.0123 -F6M N7 C25 SINGLE n 1.458 0.0123 1.458 0.0123 -F6M C9 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -F6M C10 H2 SINGLE n 1.082 0.0130 0.941 0.0138 -F6M C7 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -F6M C6 H4 SINGLE n 1.082 0.0130 0.941 0.0138 -F6M N2 H5 SINGLE n 1.016 0.0100 0.874 0.0200 -F6M N8 H6 SINGLE n 1.016 0.0100 0.880 0.0200 -F6M C2 H7 SINGLE n 1.089 0.0100 0.979 0.0121 -F6M C2 H8 SINGLE n 1.089 0.0100 0.979 0.0121 -F6M C1 H9 SINGLE n 1.089 0.0100 0.980 0.0144 -F6M C1 H10 SINGLE n 1.089 0.0100 0.980 0.0144 -F6M C31 H11 SINGLE n 1.089 0.0100 0.973 0.0157 -F6M C31 H12 SINGLE n 1.089 0.0100 0.973 0.0157 -F6M C31 H13 SINGLE n 1.089 0.0100 0.973 0.0157 -F6M C12 H14 SINGLE n 1.082 0.0130 0.943 0.0188 -F6M C16 H15 SINGLE n 1.089 0.0100 0.983 0.0183 -F6M C16 H16 SINGLE n 1.089 0.0100 0.983 0.0183 -F6M C17 H17 SINGLE n 1.089 0.0100 0.980 0.0150 -F6M C17 H18 SINGLE n 1.089 0.0100 0.980 0.0150 -F6M C18 H19 SINGLE n 1.089 0.0100 0.981 0.0152 -F6M C18 H20 SINGLE n 1.089 0.0100 0.981 0.0152 -F6M N5 H21 SINGLE n 1.016 0.0100 0.872 0.0200 -F6M C20 H22 SINGLE n 1.089 0.0100 0.983 0.0142 -F6M C28 H23 SINGLE n 1.089 0.0100 0.972 0.0152 -F6M C28 H24 SINGLE n 1.089 0.0100 0.972 0.0152 -F6M C28 H25 SINGLE n 1.089 0.0100 0.972 0.0152 -F6M C27 H26 SINGLE n 1.089 0.0100 0.971 0.0181 -F6M C27 H27 SINGLE n 1.089 0.0100 0.971 0.0181 -F6M C27 H28 SINGLE n 1.089 0.0100 0.971 0.0181 -F6M C22 H29 SINGLE n 1.082 0.0130 0.943 0.0200 -F6M C23 H31 SINGLE n 1.082 0.0130 0.946 0.0190 -F6M C24 H33 SINGLE n 1.089 0.0100 0.971 0.0200 -F6M C24 H34 SINGLE n 1.089 0.0100 0.971 0.0200 -F6M C25 H36 SINGLE n 1.089 0.0100 0.977 0.0113 -F6M C25 H37 SINGLE n 1.089 0.0100 0.977 0.0113 -F6M C25 H38 SINGLE n 1.089 0.0100 0.977 0.0113 -F6M C26 H39 SINGLE n 1.089 0.0100 0.977 0.0113 -F6M C26 H40 SINGLE n 1.089 0.0100 0.977 0.0113 -F6M C26 H41 SINGLE n 1.089 0.0100 0.977 0.0113 +F6M C1 C31 SINGLE n 1.512 0.0200 1.512 0.0200 +F6M C2 C1 SINGLE n 1.500 0.0200 1.500 0.0200 +F6M N3 C11 TRIPLE n 1.143 0.0104 1.143 0.0104 +F6M N8 C2 SINGLE n 1.455 0.0100 1.455 0.0100 +F6M C11 C8 SINGLE n 1.440 0.0107 1.440 0.0107 +F6M C8 C9 DOUBLE y 1.392 0.0100 1.392 0.0100 +F6M C9 C10 SINGLE y 1.377 0.0100 1.377 0.0100 +F6M C3 N8 SINGLE n 1.345 0.0100 1.345 0.0100 +F6M C8 C7 SINGLE y 1.392 0.0100 1.392 0.0100 +F6M C10 C5 DOUBLE y 1.394 0.0100 1.394 0.0100 +F6M N1 C3 DOUBLE y 1.342 0.0100 1.342 0.0100 +F6M C3 C13 SINGLE y 1.428 0.0116 1.428 0.0116 +F6M C4 N1 SINGLE y 1.340 0.0110 1.340 0.0110 +F6M C7 C6 DOUBLE y 1.377 0.0100 1.377 0.0100 +F6M C15 C16 SINGLE n 1.464 0.0100 1.464 0.0100 +F6M C16 C17 SINGLE n 1.526 0.0100 1.526 0.0100 +F6M C14 C15 TRIPLE n 1.193 0.0100 1.193 0.0100 +F6M C6 C5 SINGLE y 1.394 0.0100 1.394 0.0100 +F6M C5 N2 SINGLE n 1.414 0.0100 1.414 0.0100 +F6M C13 C14 SINGLE n 1.432 0.0100 1.432 0.0100 +F6M C12 C13 DOUBLE y 1.393 0.0149 1.393 0.0149 +F6M N2 C4 SINGLE n 1.356 0.0124 1.356 0.0124 +F6M C4 N4 DOUBLE y 1.347 0.0100 1.347 0.0100 +F6M C17 C18 SINGLE n 1.514 0.0177 1.514 0.0177 +F6M C18 N5 SINGLE n 1.456 0.0106 1.456 0.0106 +F6M N4 C12 SINGLE y 1.322 0.0100 1.322 0.0100 +F6M N5 C19 SINGLE n 1.337 0.0100 1.337 0.0100 +F6M C19 O1 DOUBLE n 1.235 0.0159 1.235 0.0159 +F6M C19 C20 SINGLE n 1.528 0.0111 1.528 0.0111 +F6M N6 C27 SINGLE n 1.468 0.0100 1.468 0.0100 +F6M C20 C28 SINGLE n 1.523 0.0100 1.523 0.0100 +F6M C20 N6 SINGLE n 1.470 0.0100 1.470 0.0100 +F6M N6 C21 SINGLE n 1.362 0.0200 1.362 0.0200 +F6M C21 C22 SINGLE n 1.481 0.0200 1.481 0.0200 +F6M C21 O2 DOUBLE n 1.223 0.0148 1.223 0.0148 +F6M C22 C23 DOUBLE n 1.320 0.0123 1.320 0.0123 +F6M C23 C24 SINGLE n 1.493 0.0153 1.493 0.0153 +F6M C24 N7 SINGLE n 1.466 0.0179 1.466 0.0179 +F6M N7 C26 SINGLE n 1.462 0.0200 1.462 0.0200 +F6M N7 C25 SINGLE n 1.462 0.0200 1.462 0.0200 +F6M C9 H1 SINGLE n 1.085 0.0150 0.944 0.0152 +F6M C10 H2 SINGLE n 1.085 0.0150 0.942 0.0140 +F6M C7 H3 SINGLE n 1.085 0.0150 0.944 0.0152 +F6M C6 H4 SINGLE n 1.085 0.0150 0.942 0.0140 +F6M N2 H5 SINGLE n 1.013 0.0120 0.876 0.0200 +F6M N8 H6 SINGLE n 1.013 0.0120 0.877 0.0200 +F6M C2 H7 SINGLE n 1.092 0.0100 0.984 0.0102 +F6M C2 H8 SINGLE n 1.092 0.0100 0.984 0.0102 +F6M C1 H9 SINGLE n 1.092 0.0100 0.979 0.0133 +F6M C1 H10 SINGLE n 1.092 0.0100 0.979 0.0133 +F6M C31 H11 SINGLE n 1.092 0.0100 0.976 0.0140 +F6M C31 H12 SINGLE n 1.092 0.0100 0.976 0.0140 +F6M C31 H13 SINGLE n 1.092 0.0100 0.976 0.0140 +F6M C12 H14 SINGLE n 1.085 0.0150 0.943 0.0180 +F6M C16 H15 SINGLE n 1.092 0.0100 0.979 0.0200 +F6M C16 H16 SINGLE n 1.092 0.0100 0.979 0.0200 +F6M C17 H17 SINGLE n 1.092 0.0100 0.981 0.0154 +F6M C17 H18 SINGLE n 1.092 0.0100 0.981 0.0154 +F6M C18 H19 SINGLE n 1.092 0.0100 0.979 0.0175 +F6M C18 H20 SINGLE n 1.092 0.0100 0.979 0.0175 +F6M N5 H21 SINGLE n 1.013 0.0120 0.874 0.0200 +F6M C20 H22 SINGLE n 1.092 0.0100 0.979 0.0147 +F6M C28 H23 SINGLE n 1.092 0.0100 0.972 0.0164 +F6M C28 H24 SINGLE n 1.092 0.0100 0.972 0.0164 +F6M C28 H25 SINGLE n 1.092 0.0100 0.972 0.0164 +F6M C27 H26 SINGLE n 1.092 0.0100 0.973 0.0189 +F6M C27 H27 SINGLE n 1.092 0.0100 0.973 0.0189 +F6M C27 H28 SINGLE n 1.092 0.0100 0.973 0.0189 +F6M C22 H29 SINGLE n 1.085 0.0150 0.944 0.0160 +F6M C23 H31 SINGLE n 1.085 0.0150 0.949 0.0200 +F6M C24 H33 SINGLE n 1.092 0.0100 0.972 0.0179 +F6M C24 H34 SINGLE n 1.092 0.0100 0.972 0.0179 +F6M C25 H36 SINGLE n 1.092 0.0100 0.974 0.0200 +F6M C25 H37 SINGLE n 1.092 0.0100 0.974 0.0200 +F6M C25 H38 SINGLE n 1.092 0.0100 0.974 0.0200 +F6M C26 H39 SINGLE n 1.092 0.0100 0.974 0.0200 +F6M C26 H40 SINGLE n 1.092 0.0100 0.974 0.0200 +F6M C26 H41 SINGLE n 1.092 0.0100 0.974 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -193,140 +276,141 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -F6M N3 C11 C8 177.968 1.50 -F6M C11 C8 C9 119.947 1.50 -F6M C11 C8 C7 119.947 1.50 -F6M C9 C8 C7 120.106 1.50 -F6M C8 C9 C10 120.262 1.50 -F6M C8 C9 H1 120.250 1.50 -F6M C10 C9 H1 119.488 1.50 -F6M C9 C10 C5 120.239 1.50 -F6M C9 C10 H2 120.040 1.50 -F6M C5 C10 H2 119.721 1.50 -F6M C8 C7 C6 120.262 1.50 -F6M C8 C7 H3 120.250 1.50 -F6M C6 C7 H3 119.488 1.50 -F6M C7 C6 C5 120.239 1.50 -F6M C7 C6 H4 120.040 1.50 -F6M C5 C6 H4 119.721 1.50 -F6M C10 C5 C6 118.893 1.50 -F6M C10 C5 N2 120.554 3.00 -F6M C6 C5 N2 120.554 3.00 -F6M C5 N2 C4 129.384 1.99 -F6M C5 N2 H5 115.734 1.50 -F6M C4 N2 H5 114.882 1.54 -F6M N1 C4 N2 118.564 2.95 -F6M N1 C4 N4 123.812 1.50 -F6M N2 C4 N4 117.625 2.94 -F6M C3 N1 C4 116.995 1.50 -F6M N8 C3 N1 118.544 1.87 -F6M N8 C3 C13 120.824 1.50 -F6M N1 C3 C13 120.632 1.50 -F6M C2 N8 C3 123.870 1.50 -F6M C2 N8 H6 118.187 1.65 -F6M C3 N8 H6 117.943 1.82 -F6M C1 C2 N8 111.831 1.79 -F6M C1 C2 H7 108.812 1.50 -F6M C1 C2 H8 108.812 1.50 -F6M N8 C2 H7 108.979 1.50 -F6M N8 C2 H8 108.979 1.50 -F6M H7 C2 H8 107.909 1.50 -F6M C31 C1 C2 112.456 1.70 -F6M C31 C1 H9 109.408 1.50 -F6M C31 C1 H10 109.408 1.50 -F6M C2 C1 H9 108.986 1.50 -F6M C2 C1 H10 108.986 1.50 -F6M H9 C1 H10 108.070 1.50 -F6M C1 C31 H11 109.531 1.50 -F6M C1 C31 H12 109.531 1.50 -F6M C1 C31 H13 109.531 1.50 -F6M H11 C31 H12 109.380 1.50 -F6M H11 C31 H13 109.380 1.50 -F6M H12 C31 H13 109.380 1.50 -F6M C4 N4 C12 116.312 1.50 -F6M C13 C12 N4 122.700 1.50 -F6M C13 C12 H14 118.584 1.50 -F6M N4 C12 H14 118.716 1.50 -F6M C3 C13 C14 120.021 1.50 -F6M C3 C13 C12 119.549 1.50 -F6M C14 C13 C12 120.430 1.50 -F6M C15 C14 C13 177.148 2.11 -F6M C16 C15 C14 176.729 1.94 -F6M C15 C16 C17 111.839 1.50 -F6M C15 C16 H15 107.904 3.00 -F6M C15 C16 H16 107.904 3.00 -F6M C17 C16 H15 108.846 1.50 -F6M C17 C16 H16 108.846 1.50 -F6M H15 C16 H16 107.879 1.85 -F6M C16 C17 C18 112.881 1.50 -F6M C16 C17 H17 108.773 1.50 -F6M C16 C17 H18 108.773 1.50 -F6M C18 C17 H17 108.956 1.50 -F6M C18 C17 H18 108.956 1.50 -F6M H17 C17 H18 107.927 1.57 -F6M C17 C18 N5 112.624 1.50 -F6M C17 C18 H19 109.197 1.51 -F6M C17 C18 H20 109.197 1.51 -F6M N5 C18 H19 108.979 1.50 -F6M N5 C18 H20 108.979 1.50 -F6M H19 C18 H20 107.877 1.50 -F6M C18 N5 C19 124.137 2.65 -F6M C18 N5 H21 117.758 1.90 -F6M C19 N5 H21 118.105 1.52 -F6M N5 C19 O1 123.021 1.50 -F6M N5 C19 C20 116.483 1.50 -F6M O1 C19 C20 120.496 1.50 -F6M C19 C20 C28 109.980 1.50 -F6M C19 C20 N6 110.547 2.68 -F6M C19 C20 H22 108.061 1.50 -F6M C28 C20 N6 111.308 2.28 -F6M C28 C20 H22 108.119 1.50 -F6M N6 C20 H22 106.680 1.50 -F6M C20 C28 H23 109.749 1.54 -F6M C20 C28 H24 109.749 1.54 -F6M C20 C28 H25 109.749 1.54 -F6M H23 C28 H24 109.386 1.50 -F6M H23 C28 H25 109.386 1.50 -F6M H24 C28 H25 109.386 1.50 -F6M C27 N6 C20 116.936 1.75 -F6M C27 N6 C21 121.588 2.10 -F6M C20 N6 C21 121.476 2.35 -F6M N6 C27 H26 110.029 1.50 -F6M N6 C27 H27 110.029 1.50 -F6M N6 C27 H28 110.029 1.50 -F6M H26 C27 H27 109.408 1.50 -F6M H26 C27 H28 109.408 1.50 -F6M H27 C27 H28 109.408 1.50 -F6M N6 C21 C22 120.151 3.00 -F6M N6 C21 O2 120.597 2.10 -F6M C22 C21 O2 119.253 1.50 -F6M C21 C22 C23 123.249 3.00 -F6M C21 C22 H29 118.476 2.14 -F6M C23 C22 H29 118.275 2.29 -F6M C22 C23 C24 124.913 3.00 -F6M C22 C23 H31 117.621 2.02 -F6M C24 C23 H31 117.465 1.50 -F6M C23 C24 N7 115.447 2.16 -F6M C23 C24 H33 108.455 1.50 -F6M C23 C24 H34 108.455 1.50 -F6M N7 C24 H33 108.700 1.50 -F6M N7 C24 H34 108.700 1.50 -F6M H33 C24 H34 108.160 1.50 -F6M C24 N7 C26 110.923 1.50 -F6M C24 N7 C25 110.923 1.50 -F6M C26 N7 C25 109.730 1.50 -F6M N7 C25 H36 109.516 1.50 -F6M N7 C25 H37 109.516 1.50 -F6M N7 C25 H38 109.516 1.50 -F6M H36 C25 H37 109.408 1.50 -F6M H36 C25 H38 109.408 1.50 -F6M H37 C25 H38 109.408 1.50 -F6M N7 C26 H39 109.516 1.50 -F6M N7 C26 H40 109.516 1.50 -F6M N7 C26 H41 109.516 1.50 -F6M H39 C26 H40 109.408 1.50 -F6M H39 C26 H41 109.408 1.50 -F6M H40 C26 H41 109.408 1.50 +F6M N3 C11 C8 180.000 3.00 +F6M C11 C8 C9 120.023 1.50 +F6M C11 C8 C7 120.023 1.50 +F6M C9 C8 C7 119.954 1.50 +F6M C8 C9 C10 120.397 1.50 +F6M C8 C9 H1 120.162 1.50 +F6M C10 C9 H1 119.441 1.50 +F6M C9 C10 C5 120.239 1.50 +F6M C9 C10 H2 120.023 1.50 +F6M C5 C10 H2 119.739 1.50 +F6M C8 C7 C6 120.397 1.50 +F6M C8 C7 H3 120.162 1.50 +F6M C6 C7 H3 119.441 1.50 +F6M C7 C6 C5 120.239 1.50 +F6M C7 C6 H4 120.023 1.50 +F6M C5 C6 H4 119.739 1.50 +F6M C10 C5 C6 118.774 1.50 +F6M C10 C5 N2 120.613 3.00 +F6M C6 C5 N2 120.613 3.00 +F6M C5 N2 C4 129.169 3.00 +F6M C5 N2 H5 116.032 3.00 +F6M C4 N2 H5 114.799 3.00 +F6M N1 C4 N2 118.242 3.00 +F6M N1 C4 N4 124.238 2.05 +F6M N2 C4 N4 117.520 3.00 +F6M C3 N1 C4 117.386 1.50 +F6M N8 C3 N1 117.823 1.50 +F6M N8 C3 C13 121.321 1.50 +F6M N1 C3 C13 120.857 1.50 +F6M C2 N8 C3 125.513 3.00 +F6M C2 N8 H6 117.932 3.00 +F6M C3 N8 H6 116.555 3.00 +F6M C1 C2 N8 112.608 3.00 +F6M C1 C2 H7 108.894 1.50 +F6M C1 C2 H8 108.894 1.50 +F6M N8 C2 H7 108.889 1.50 +F6M N8 C2 H8 108.889 1.50 +F6M H7 C2 H8 107.923 1.50 +F6M C31 C1 C2 112.598 2.78 +F6M C31 C1 H9 109.254 1.79 +F6M C31 C1 H10 109.254 1.79 +F6M C2 C1 H9 108.994 1.50 +F6M C2 C1 H10 108.994 1.50 +F6M H9 C1 H10 108.082 1.75 +F6M C1 C31 H11 109.502 1.50 +F6M C1 C31 H12 109.502 1.50 +F6M C1 C31 H13 109.502 1.50 +F6M H11 C31 H12 109.381 1.50 +F6M H11 C31 H13 109.381 1.50 +F6M H12 C31 H13 109.381 1.50 +F6M C4 N4 C12 116.681 1.50 +F6M C13 C12 N4 122.800 1.50 +F6M C13 C12 H14 118.764 1.50 +F6M N4 C12 H14 118.436 1.50 +F6M C3 C13 C14 120.826 1.50 +F6M C3 C13 C12 118.038 1.50 +F6M C14 C13 C12 121.136 2.07 +F6M C15 C14 C13 180.000 3.00 +F6M C16 C15 C14 180.000 3.00 +F6M C15 C16 C17 113.100 1.92 +F6M C15 C16 H15 108.951 3.00 +F6M C15 C16 H16 108.951 3.00 +F6M C17 C16 H15 108.972 1.90 +F6M C17 C16 H16 108.972 1.90 +F6M H15 C16 H16 107.484 3.00 +F6M C16 C17 C18 112.759 1.81 +F6M C16 C17 H17 108.912 1.87 +F6M C16 C17 H18 108.912 1.87 +F6M C18 C17 H17 108.991 1.50 +F6M C18 C17 H18 108.991 1.50 +F6M H17 C17 H18 107.958 2.23 +F6M C17 C18 N5 112.594 1.78 +F6M C17 C18 H19 109.172 2.35 +F6M C17 C18 H20 109.172 2.35 +F6M N5 C18 H19 108.989 1.50 +F6M N5 C18 H20 108.989 1.50 +F6M H19 C18 H20 107.932 1.94 +F6M C18 N5 C19 123.642 3.00 +F6M C18 N5 H21 118.122 3.00 +F6M C19 N5 H21 118.237 3.00 +F6M N5 C19 O1 123.024 1.50 +F6M N5 C19 C20 116.411 2.13 +F6M O1 C19 C20 120.561 1.91 +F6M C19 C20 C28 110.034 1.88 +F6M C19 C20 N6 109.824 3.00 +F6M C19 C20 H22 108.054 1.98 +F6M C28 C20 N6 112.018 1.50 +F6M C28 C20 H22 108.130 1.94 +F6M N6 C20 H22 107.288 1.50 +F6M C20 C28 H23 109.637 1.50 +F6M C20 C28 H24 109.637 1.50 +F6M C20 C28 H25 109.637 1.50 +F6M H23 C28 H24 109.365 1.60 +F6M H23 C28 H25 109.365 1.60 +F6M H24 C28 H25 109.365 1.60 +F6M C27 N6 C20 117.550 1.50 +F6M C27 N6 C21 122.305 3.00 +F6M C20 N6 C21 120.145 3.00 +F6M N6 C27 H26 109.746 1.50 +F6M N6 C27 H27 109.746 1.50 +F6M N6 C27 H28 109.746 1.50 +F6M H26 C27 H27 109.430 1.62 +F6M H26 C27 H28 109.430 1.62 +F6M H27 C27 H28 109.430 1.62 +F6M N6 C21 C22 117.976 2.59 +F6M N6 C21 O2 122.653 2.66 +F6M C22 C21 O2 119.372 1.50 +F6M C21 C22 C23 122.291 3.00 +F6M C21 C22 H29 119.654 1.50 +F6M C23 C22 H29 118.055 3.00 +F6M C22 C23 C24 127.288 1.50 +F6M C22 C23 H31 116.621 3.00 +F6M C24 C23 H31 116.091 1.50 +F6M C23 C24 N7 113.567 3.00 +F6M C23 C24 H33 108.375 1.50 +F6M C23 C24 H34 108.375 1.50 +F6M N7 C24 H33 108.711 1.96 +F6M N7 C24 H34 108.711 1.96 +F6M H33 C24 H34 108.011 1.50 +F6M C24 N7 C26 110.410 3.00 +F6M C24 N7 C25 110.410 3.00 +F6M C26 N7 C25 109.297 3.00 +F6M N7 C25 H36 109.518 1.50 +F6M N7 C25 H37 109.518 1.50 +F6M N7 C25 H38 109.518 1.50 +F6M H36 C25 H37 109.430 1.62 +F6M H36 C25 H38 109.430 1.62 +F6M H37 C25 H38 109.430 1.62 +F6M N7 C26 H39 109.518 1.50 +F6M N7 C26 H40 109.518 1.50 +F6M N7 C26 H41 109.518 1.50 +F6M H39 C26 H40 109.430 1.62 +F6M H39 C26 H41 109.430 1.62 +F6M H40 C26 H41 109.430 1.62 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -337,43 +421,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -F6M const_24 N8 C3 N1 C4 180.000 10.0 2 -F6M sp2_sp2_3 N1 C3 N8 C2 0.000 5.0 2 -F6M const_28 C14 C13 C3 N8 0.000 10.0 2 -F6M sp2_sp3_2 C3 N8 C2 C1 120.000 10.0 6 -F6M sp3_sp3_10 C31 C1 C2 N8 180.000 10.0 3 -F6M sp3_sp3_1 C2 C1 C31 H11 180.000 10.0 3 -F6M const_33 C13 C12 N4 C4 0.000 10.0 2 -F6M const_30 N4 C12 C13 C14 180.000 10.0 2 -F6M other_tor_4 C15 C14 C13 C3 90.000 10.0 1 -F6M other_tor_3 C13 C14 C15 C16 180.000 10.0 1 -F6M other_tor_1 N3 C11 C8 C9 90.000 10.0 1 -F6M sp3_sp3_19 C14 C15 C16 C17 180.000 10.0 3 -F6M sp3_sp3_22 C15 C16 C17 C18 180.000 10.0 3 -F6M sp3_sp3_31 C16 C17 C18 N5 180.000 10.0 3 -F6M sp2_sp3_8 C19 N5 C18 C17 120.000 10.0 6 -F6M sp2_sp2_15 O1 C19 N5 C18 0.000 5.0 2 -F6M sp2_sp3_13 N5 C19 C20 C28 0.000 10.0 6 -F6M sp3_sp3_40 C19 C20 C28 H23 180.000 10.0 3 -F6M sp2_sp3_25 C27 N6 C20 C19 0.000 10.0 6 -F6M sp2_sp3_19 C20 N6 C27 H26 0.000 10.0 6 -F6M sp2_sp2_18 C22 C21 N6 C27 0.000 5.0 2 -F6M const_sp2_sp2_3 C11 C8 C9 C10 180.000 5.0 2 -F6M const_36 C6 C7 C8 C11 180.000 10.0 2 -F6M sp2_sp2_21 N6 C21 C22 C23 180.000 5.0 2 -F6M sp2_sp2_25 C21 C22 C23 C24 180.000 5.0 2 -F6M sp2_sp3_32 C22 C23 C24 N7 120.000 10.0 6 -F6M sp3_sp3_50 C23 C24 N7 C26 -60.000 10.0 3 -F6M sp3_sp3_62 H36 C25 N7 C24 -60.000 10.0 3 -F6M sp3_sp3_55 H39 C26 N7 C24 180.000 10.0 3 -F6M const_sp2_sp2_5 C5 C10 C9 C8 0.000 5.0 2 -F6M const_10 C9 C10 C5 N2 180.000 10.0 2 -F6M const_17 C5 C6 C7 C8 0.000 10.0 2 -F6M const_15 N2 C5 C6 C7 180.000 10.0 2 -F6M sp2_sp2_5 C10 C5 N2 C4 180.000 5.0 2 -F6M sp2_sp2_9 N1 C4 N2 C5 180.000 5.0 2 -F6M const_22 N2 C4 N1 C3 180.000 10.0 2 -F6M const_40 N2 C4 N4 C12 180.000 10.0 2 +F6M const_0 N8 C3 N1 C4 180.000 0.0 1 +F6M sp2_sp2_1 N1 C3 N8 C2 0.000 5.0 2 +F6M const_1 C14 C13 C3 N8 0.000 0.0 1 +F6M sp2_sp3_1 C3 N8 C2 C1 120.000 20.0 6 +F6M sp3_sp3_1 C31 C1 C2 N8 180.000 10.0 3 +F6M sp3_sp3_2 C2 C1 C31 H11 180.000 10.0 3 +F6M const_2 C13 C12 N4 C4 0.000 0.0 1 +F6M const_3 N4 C12 C13 C14 180.000 0.0 1 +F6M sp3_sp3_3 C15 C16 C17 C18 180.000 10.0 3 +F6M sp3_sp3_4 C16 C17 C18 N5 180.000 10.0 3 +F6M sp2_sp3_2 C19 N5 C18 C17 120.000 20.0 6 +F6M sp2_sp2_2 O1 C19 N5 C18 0.000 5.0 2 +F6M sp2_sp3_3 N5 C19 C20 C28 0.000 20.0 6 +F6M sp3_sp3_5 C19 C20 C28 H23 180.000 10.0 3 +F6M sp2_sp3_4 C27 N6 C20 C19 0.000 20.0 6 +F6M sp2_sp3_5 C20 N6 C27 H26 0.000 20.0 6 +F6M sp2_sp2_3 C22 C21 N6 C27 0.000 5.0 2 +F6M const_4 C11 C8 C9 C10 180.000 0.0 1 +F6M const_5 C6 C7 C8 C11 180.000 0.0 1 +F6M sp2_sp2_4 N6 C21 C22 C23 180.000 5.0 2 +F6M sp2_sp2_5 C21 C22 C23 C24 180.000 5.0 2 +F6M sp2_sp3_6 C22 C23 C24 N7 120.000 20.0 6 +F6M sp3_sp3_6 C23 C24 N7 C26 -60.000 10.0 3 +F6M sp3_sp3_7 H36 C25 N7 C24 -60.000 10.0 3 +F6M sp3_sp3_8 H39 C26 N7 C24 180.000 10.0 3 +F6M const_6 C5 C10 C9 C8 0.000 0.0 1 +F6M const_7 C9 C10 C5 N2 180.000 0.0 1 +F6M const_8 C5 C6 C7 C8 0.000 0.0 1 +F6M const_9 N2 C5 C6 C7 180.000 0.0 1 +F6M sp2_sp2_6 C10 C5 N2 C4 180.000 5.0 2 +F6M sp2_sp2_7 N1 C4 N2 C5 180.000 5.0 2 +F6M const_10 N2 C4 N1 C3 180.000 0.0 1 +F6M const_11 N2 C4 N4 C12 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -382,85 +463,106 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -F6M chir_1 C20 N6 C19 C28 positive -F6M chir_2 N7 C24 C26 C25 both +F6M chir_1 C20 N6 C19 C28 positive +F6M chir_2 N7 C24 C26 C25 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -F6M plan-1 C12 0.020 -F6M plan-1 C13 0.020 -F6M plan-1 C14 0.020 -F6M plan-1 C3 0.020 -F6M plan-1 C4 0.020 -F6M plan-1 H14 0.020 -F6M plan-1 N1 0.020 -F6M plan-1 N2 0.020 -F6M plan-1 N4 0.020 -F6M plan-1 N8 0.020 -F6M plan-2 C10 0.020 -F6M plan-2 C11 0.020 -F6M plan-2 C5 0.020 -F6M plan-2 C6 0.020 -F6M plan-2 C7 0.020 -F6M plan-2 C8 0.020 -F6M plan-2 C9 0.020 -F6M plan-2 H1 0.020 -F6M plan-2 H2 0.020 -F6M plan-2 H3 0.020 -F6M plan-2 H4 0.020 -F6M plan-2 N2 0.020 -F6M plan-3 C4 0.020 -F6M plan-3 C5 0.020 -F6M plan-3 H5 0.020 -F6M plan-3 N2 0.020 -F6M plan-4 C2 0.020 -F6M plan-4 C3 0.020 -F6M plan-4 H6 0.020 -F6M plan-4 N8 0.020 -F6M plan-5 C18 0.020 -F6M plan-5 C19 0.020 -F6M plan-5 H21 0.020 -F6M plan-5 N5 0.020 -F6M plan-6 C19 0.020 -F6M plan-6 C20 0.020 -F6M plan-6 N5 0.020 -F6M plan-6 O1 0.020 -F6M plan-7 C20 0.020 -F6M plan-7 C21 0.020 -F6M plan-7 C27 0.020 -F6M plan-7 N6 0.020 -F6M plan-8 C21 0.020 -F6M plan-8 C22 0.020 -F6M plan-8 N6 0.020 -F6M plan-8 O2 0.020 -F6M plan-9 C21 0.020 -F6M plan-9 C22 0.020 -F6M plan-9 C23 0.020 -F6M plan-9 H29 0.020 -F6M plan-10 C22 0.020 -F6M plan-10 C23 0.020 -F6M plan-10 C24 0.020 -F6M plan-10 H31 0.020 +F6M plan-1 C12 0.020 +F6M plan-1 C13 0.020 +F6M plan-1 C14 0.020 +F6M plan-1 C3 0.020 +F6M plan-1 C4 0.020 +F6M plan-1 H14 0.020 +F6M plan-1 N1 0.020 +F6M plan-1 N2 0.020 +F6M plan-1 N4 0.020 +F6M plan-1 N8 0.020 +F6M plan-2 C10 0.020 +F6M plan-2 C11 0.020 +F6M plan-2 C5 0.020 +F6M plan-2 C6 0.020 +F6M plan-2 C7 0.020 +F6M plan-2 C8 0.020 +F6M plan-2 C9 0.020 +F6M plan-2 H1 0.020 +F6M plan-2 H2 0.020 +F6M plan-2 H3 0.020 +F6M plan-2 H4 0.020 +F6M plan-2 N2 0.020 +F6M plan-3 C4 0.020 +F6M plan-3 C5 0.020 +F6M plan-3 H5 0.020 +F6M plan-3 N2 0.020 +F6M plan-4 C2 0.020 +F6M plan-4 C3 0.020 +F6M plan-4 H6 0.020 +F6M plan-4 N8 0.020 +F6M plan-5 C18 0.020 +F6M plan-5 C19 0.020 +F6M plan-5 H21 0.020 +F6M plan-5 N5 0.020 +F6M plan-6 C19 0.020 +F6M plan-6 C20 0.020 +F6M plan-6 N5 0.020 +F6M plan-6 O1 0.020 +F6M plan-7 C20 0.020 +F6M plan-7 C21 0.020 +F6M plan-7 C27 0.020 +F6M plan-7 N6 0.020 +F6M plan-8 C21 0.020 +F6M plan-8 C22 0.020 +F6M plan-8 N6 0.020 +F6M plan-8 O2 0.020 +F6M plan-9 C21 0.020 +F6M plan-9 C22 0.020 +F6M plan-9 C23 0.020 +F6M plan-9 H29 0.020 +F6M plan-10 C22 0.020 +F6M plan-10 C23 0.020 +F6M plan-10 C24 0.020 +F6M plan-10 H31 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +F6M ring-1 C4 YES +F6M ring-1 N1 YES +F6M ring-1 C3 YES +F6M ring-1 N4 YES +F6M ring-1 C12 YES +F6M ring-1 C13 YES +F6M ring-2 C8 YES +F6M ring-2 C9 YES +F6M ring-2 C10 YES +F6M ring-2 C7 YES +F6M ring-2 C6 YES +F6M ring-2 C5 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -F6M InChI InChI 1.03 InChI=1S/C29H38N8O2/c1-6-17-31-27-24(21-33-29(35-27)34-25-15-13-23(20-30)14-16-25)11-8-7-9-18-32-28(39)22(2)37(5)26(38)12-10-19-36(3)4/h10,12-16,21-22H,6-7,9,17-19H2,1-5H3,(H,32,39)(H2,31,33,34,35)/b12-10+/t22-/m0/s1 -F6M InChIKey InChI 1.03 HJFSVYUFOXAVAA-YUAYGMJFSA-N -F6M SMILES_CANONICAL CACTVS 3.385 CCCNc1nc(Nc2ccc(cc2)C#N)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)\C=C\CN(C)C -F6M SMILES CACTVS 3.385 CCCNc1nc(Nc2ccc(cc2)C#N)ncc1C#CCCCNC(=O)[CH](C)N(C)C(=O)C=CCN(C)C -F6M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CCCNc1c(cnc(n1)Nc2ccc(cc2)C#N)C#CCCCNC(=O)[C@H](C)N(C)C(=O)C=CCN(C)C -F6M SMILES "OpenEye OEToolkits" 2.0.6 CCCNc1c(cnc(n1)Nc2ccc(cc2)C#N)C#CCCCNC(=O)C(C)N(C)C(=O)C=CCN(C)C +F6M InChI InChI 1.03 "InChI=1S/C29H38N8O2/c1-6-17-31-27-24(21-33-29(35-27)34-25-15-13-23(20-30)14-16-25)11-8-7-9-18-32-28(39)22(2)37(5)26(38)12-10-19-36(3)4/h10,12-16,21-22H,6-7,9,17-19H2,1-5H3,(H,32,39)(H2,31,33,34,35)/b12-10+/t22-/m0/s1" +F6M InChIKey InChI 1.03 HJFSVYUFOXAVAA-YUAYGMJFSA-N +F6M SMILES_CANONICAL CACTVS 3.385 "CCCNc1nc(Nc2ccc(cc2)C#N)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)\C=C\CN(C)C" +F6M SMILES CACTVS 3.385 "CCCNc1nc(Nc2ccc(cc2)C#N)ncc1C#CCCCNC(=O)[CH](C)N(C)C(=O)C=CCN(C)C" +F6M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCNc1c(cnc(n1)Nc2ccc(cc2)C#N)C#CCCCNC(=O)[C@H](C)N(C)C(=O)C=CCN(C)C" +F6M SMILES "OpenEye OEToolkits" 2.0.6 "CCCNc1c(cnc(n1)Nc2ccc(cc2)C#N)C#CCCCNC(=O)C(C)N(C)C(=O)C=CCN(C)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -F6M acedrg 243 "dictionary generator" -F6M acedrg_database 11 "data source" -F6M rdkit 2017.03.2 "Chemoinformatics tool" -F6M refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +F6M acedrg 326 "dictionary generator" +F6M acedrg_database 12 "data source" +F6M rdkit 2023.03.3 "Chemoinformatics tool" +F6M servalcat 0.4.120 'optimization tool' diff --git a/f/F7D.cif b/f/F7D.cif index 84bba584c..8675512b8 100644 --- a/f/F7D.cif +++ b/f/F7D.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,117 +7,167 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -F7D F7D (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one NON-POLYMER 43 28 . -# +F7D F7D "(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one" NON-POLYMER 43 28 . + data_comp_F7D -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -F7D C4 C CR66 0 -30.500 2.441 49.065 -F7D C14 C CR6 0 -27.123 6.195 48.155 -F7D C5 C CR6 0 -28.773 4.296 48.050 -F7D C6 C CR16 0 -30.513 2.832 47.688 -F7D C11 C CSP 0 -29.459 4.943 52.397 -F7D C7 C CH3 0 -28.982 0.407 51.752 -F7D C8 C CH2 0 -32.475 0.903 48.838 -F7D C9 C CSP 0 -33.569 1.847 48.587 -F7D C10 C CH2 0 -28.755 3.671 52.210 -F7D C12 C CSP 0 -29.999 5.979 52.542 -F7D C13 C CSP 0 -34.440 2.618 48.409 -F7D N1 N NR6 0 -29.422 2.780 51.241 -F7D N2 N NR6 0 -31.385 1.476 49.646 -F7D C3 C CR66 0 -29.515 3.093 49.884 -F7D N3 N NRD6 0 -28.665 4.001 49.362 -F7D C1 C CR6 0 -31.264 1.101 50.969 -F7D C2 C CH1 0 -30.019 1.519 51.731 -F7D N4 N NRD6 0 -29.665 3.738 47.204 -F7D O1 O O 0 -32.105 0.418 51.545 -F7D N5 N NH1 0 -27.920 5.213 47.520 -F7D C15 C CR16 0 -27.656 7.014 49.151 -F7D C16 C CR6 0 -26.846 7.956 49.742 -F7D C17 C CR6 0 -25.519 8.119 49.370 -F7D C18 C CR6 0 -25.016 7.294 48.373 -F7D C19 C CR16 0 -25.794 6.338 47.760 -F7D F1 F F 0 -23.725 7.435 47.997 -F7D O2 O OH1 0 -24.726 9.067 49.971 -F7D F2 F F 0 -27.356 8.750 50.711 -F7D H1 H H 0 -31.134 2.446 47.104 -F7D H2 H H 0 -28.091 0.783 51.633 -F7D H3 H H 0 -29.159 -0.228 51.035 -F7D H4 H H 0 -29.021 -0.056 52.607 -F7D H5 H H 0 -32.115 0.601 47.990 -F7D H6 H H 0 -32.834 0.119 49.280 -F7D H7 H H 0 -28.683 3.218 53.077 -F7D H8 H H 0 -27.840 3.854 51.907 -F7D H9 H H 0 -30.429 6.819 52.652 -F7D H10 H H 0 -35.150 3.235 48.275 -F7D H11 H H 0 -30.307 1.676 52.667 -F7D H12 H H 0 -27.850 5.186 46.647 -F7D H13 H H 0 -28.543 6.915 49.412 -F7D H14 H H 0 -25.442 5.793 47.094 -F7D H15 H H 0 -24.686 9.113 50.829 +F7D C4 C1 C CR66 0 -1.249 0.721 0.975 +F7D C14 C2 C CR6 0 3.340 -1.231 -0.532 +F7D C5 C3 C CR6 0 0.872 -0.656 -0.045 +F7D C6 C4 C CR16 0 0.063 0.860 1.471 +F7D C11 C5 C CSP 0 -3.197 -2.841 -0.751 +F7D C7 C6 C CH3 0 -3.670 1.653 -1.612 +F7D C8 C7 C CH2 0 -2.350 2.210 2.701 +F7D C9 C8 C CSP 0 -1.906 3.580 2.432 +F7D C10 C9 C CH2 0 -2.963 -1.632 -1.538 +F7D C12 C10 C CSP 0 -3.391 -3.814 -0.120 +F7D C13 C11 C CSP 0 -1.552 4.680 2.216 +F7D N1 N1 N NH0 0 -2.667 -0.452 -0.689 +F7D N2 N2 N NH0 0 -2.424 1.382 1.479 +F7D C3 C12 C CR66 0 -1.407 -0.232 -0.088 +F7D N3 N3 N N20 0 -0.333 -0.872 -0.594 +F7D C1 C13 C CR6 0 -3.646 1.267 0.854 +F7D C2 C14 C CH1 0 -3.715 0.601 -0.504 +F7D N4 N4 N N20 0 1.096 0.204 0.967 +F7D O1 O1 O O 0 -4.674 1.716 1.345 +F7D N5 N5 N NH1 0 1.923 -1.341 -0.587 +F7D C15 C15 C CR16 0 3.985 -0.047 -0.177 +F7D C16 C16 C CR6 0 5.356 0.003 -0.170 +F7D C17 C17 C CR6 0 6.140 -1.078 -0.537 +F7D C18 C18 C CR6 0 5.477 -2.234 -0.912 +F7D C19 C19 C CR16 0 4.107 -2.322 -0.938 +F7D F1 F1 F F 0 6.208 -3.313 -1.277 +F7D O2 O2 O OH1 0 7.491 -1.036 -0.537 +F7D F2 F2 F F 0 5.965 1.153 0.204 +F7D H1 H1 H H 0 0.243 1.454 2.182 +F7D H2 H2 H H 0 -3.732 1.218 -2.479 +F7D H3 H3 H H 0 -2.835 2.147 -1.558 +F7D H4 H4 H H 0 -4.415 2.269 -1.506 +F7D H5 H5 H H 0 -3.223 2.243 3.133 +F7D H6 H6 H H 0 -1.737 1.797 3.335 +F7D H7 H7 H H 0 -2.214 -1.791 -2.148 +F7D H8 H8 H H 0 -3.757 -1.455 -2.088 +F7D H9 H9 H H 0 -3.550 -4.603 0.391 +F7D H10 H10 H H 0 -1.265 5.572 2.040 +F7D H11 H11 H H 0 -4.598 0.149 -0.566 +F7D H12 H12 H H 0 1.643 -2.004 -1.094 +F7D H13 H13 H H 0 3.489 0.697 0.075 +F7D H14 H14 H H 0 3.692 -3.116 -1.185 +F7D H15 H15 H H 0 7.812 -0.278 -0.290 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +F7D C4 C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]H)(N[6]C[6]C){1|C<3>,1|O<1>,2|C<4>} +F7D C14 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,2|F<1>} +F7D C5 C[6a](N[6a]C[6,6a])(N[6a]C[6a])(NC[6a]H){1|C<3>,1|H<1>,1|N<3>} +F7D C6 C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|N<2>,2|N<3>} +F7D C11 C(CN[6]HH)(CH) +F7D C7 C(C[6]C[6]N[6]H)(H)3 +F7D C8 C(N[6]C[6,6a]C[6])(CC)(H)2 +F7D C9 C(CN[6]HH)(CH) +F7D C10 C(N[6]C[6,6a]C[6])(CC)(H)2 +F7D C12 C(CC)(H) +F7D C13 C(CC)(H) +F7D N1 N[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6]CH)(CCHH){1|N<3>,1|O<1>,2|C<3>} +F7D N2 N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCHH){1|C<4>,1|N<3>,2|H<1>,2|N<2>} +F7D C3 C[6,6a](C[6,6a]C[6a]N[6])(N[6a]C[6a])(N[6]C[6]C){1|C<3>,1|N<2>,1|N<3>,2|C<4>,2|H<1>} +F7D N3 N[6a](C[6,6a]C[6,6a]N[6])(C[6a]N[6a]N){1|C<3>,1|N<3>,2|C<4>} +F7D C1 C[6](N[6]C[6,6a]C)(C[6]N[6]CH)(O){1|C<4>,2|C<3>} +F7D C2 C[6](N[6]C[6,6a]C)(C[6]N[6]O)(CH3)(H){1|C<3>,1|C<4>,1|N<2>} +F7D N4 N[6a](C[6a]C[6,6a]H)(C[6a]N[6a]N){1|C<3>,1|N<3>} +F7D O1 O(C[6]C[6]N[6]) +F7D N5 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +F7D C15 C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +F7D C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(F){1|C<3>,1|F<1>,1|N<3>} +F7D C17 C[6a](C[6a]C[6a]F)2(OH){1|C<3>,2|H<1>} +F7D C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(F){1|C<3>,1|F<1>,1|N<3>} +F7D C19 C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +F7D F1 F(C[6a]C[6a]2) +F7D O2 O(C[6a]C[6a]2)(H) +F7D F2 F(C[6a]C[6a]2) +F7D H1 H(C[6a]C[6,6a]N[6a]) +F7D H2 H(CC[6]HH) +F7D H3 H(CC[6]HH) +F7D H4 H(CC[6]HH) +F7D H5 H(CN[6]CH) +F7D H6 H(CN[6]CH) +F7D H7 H(CN[6]CH) +F7D H8 H(CN[6]CH) +F7D H9 H(CC) +F7D H10 H(CC) +F7D H11 H(C[6]C[6]N[6]C) +F7D H12 H(NC[6a]2) +F7D H13 H(C[6a]C[6a]2) +F7D H14 H(C[6a]C[6a]2) +F7D H15 H(OC[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -F7D C18 F1 SINGLE n 1.352 0.0137 1.352 0.0137 -F7D C6 N4 DOUBLE y 1.328 0.0100 1.328 0.0100 -F7D C5 N4 SINGLE y 1.343 0.0119 1.343 0.0119 -F7D C18 C19 DOUBLE y 1.372 0.0100 1.372 0.0100 -F7D C14 C19 SINGLE y 1.390 0.0100 1.390 0.0100 -F7D C9 C13 TRIPLE n 1.177 0.0110 1.177 0.0110 -F7D C5 N5 SINGLE n 1.353 0.0130 1.353 0.0130 -F7D C14 N5 SINGLE n 1.413 0.0102 1.413 0.0102 -F7D C4 C6 SINGLE y 1.402 0.0200 1.402 0.0200 -F7D C17 C18 SINGLE y 1.385 0.0100 1.385 0.0100 -F7D C8 C9 SINGLE n 1.466 0.0100 1.466 0.0100 -F7D C5 N3 DOUBLE y 1.343 0.0120 1.343 0.0120 -F7D C14 C15 DOUBLE y 1.390 0.0100 1.390 0.0100 -F7D C8 N2 SINGLE n 1.465 0.0100 1.465 0.0100 -F7D C4 N2 SINGLE n 1.414 0.0133 1.414 0.0133 -F7D C4 C3 DOUBLE y 1.421 0.0200 1.421 0.0200 -F7D C17 O2 SINGLE n 1.374 0.0155 1.374 0.0155 -F7D C16 C17 DOUBLE y 1.385 0.0100 1.385 0.0100 -F7D C3 N3 SINGLE y 1.345 0.0100 1.345 0.0100 -F7D C15 C16 SINGLE y 1.372 0.0100 1.372 0.0100 -F7D N2 C1 SINGLE n 1.370 0.0100 1.370 0.0100 -F7D N1 C3 SINGLE n 1.382 0.0200 1.382 0.0200 -F7D C16 F2 SINGLE n 1.352 0.0137 1.352 0.0137 -F7D C1 O1 DOUBLE n 1.225 0.0100 1.225 0.0100 -F7D C1 C2 SINGLE n 1.513 0.0112 1.513 0.0112 -F7D N1 C2 SINGLE n 1.470 0.0142 1.470 0.0142 -F7D C10 N1 SINGLE n 1.468 0.0133 1.468 0.0133 -F7D C7 C2 SINGLE n 1.517 0.0114 1.517 0.0114 -F7D C11 C10 SINGLE n 1.466 0.0100 1.466 0.0100 -F7D C11 C12 TRIPLE n 1.177 0.0110 1.177 0.0110 -F7D C6 H1 SINGLE n 1.082 0.0130 0.939 0.0199 -F7D C7 H2 SINGLE n 1.089 0.0100 0.973 0.0189 -F7D C7 H3 SINGLE n 1.089 0.0100 0.973 0.0189 -F7D C7 H4 SINGLE n 1.089 0.0100 0.973 0.0189 -F7D C8 H5 SINGLE n 1.089 0.0100 0.970 0.0100 -F7D C8 H6 SINGLE n 1.089 0.0100 0.970 0.0100 -F7D C10 H7 SINGLE n 1.089 0.0100 0.981 0.0131 -F7D C10 H8 SINGLE n 1.089 0.0100 0.981 0.0131 -F7D C12 H9 SINGLE n 1.048 0.0100 0.950 0.0200 -F7D C13 H10 SINGLE n 1.048 0.0100 0.950 0.0200 -F7D C2 H11 SINGLE n 1.089 0.0100 0.991 0.0170 -F7D N5 H12 SINGLE n 1.016 0.0100 0.874 0.0200 -F7D C15 H13 SINGLE n 1.082 0.0130 0.930 0.0100 -F7D C19 H14 SINGLE n 1.082 0.0130 0.930 0.0100 -F7D O2 H15 SINGLE n 0.966 0.0059 0.861 0.0200 +F7D C18 F1 SINGLE n 1.354 0.0100 1.354 0.0100 +F7D C6 N4 DOUBLE y 1.324 0.0117 1.324 0.0117 +F7D C5 N4 SINGLE y 1.347 0.0117 1.347 0.0117 +F7D C18 C19 DOUBLE y 1.372 0.0100 1.372 0.0100 +F7D C14 C19 SINGLE y 1.390 0.0106 1.390 0.0106 +F7D C9 C13 TRIPLE n 1.176 0.0100 1.176 0.0100 +F7D C5 N5 SINGLE n 1.357 0.0123 1.357 0.0123 +F7D C14 N5 SINGLE n 1.414 0.0100 1.414 0.0100 +F7D C4 C6 SINGLE y 1.395 0.0140 1.395 0.0140 +F7D C17 C18 SINGLE y 1.386 0.0100 1.386 0.0100 +F7D C8 C9 SINGLE n 1.465 0.0100 1.465 0.0100 +F7D C5 N3 DOUBLE y 1.341 0.0129 1.341 0.0129 +F7D C14 C15 DOUBLE y 1.390 0.0106 1.390 0.0106 +F7D C8 N2 SINGLE n 1.466 0.0100 1.466 0.0100 +F7D C4 N2 SINGLE n 1.422 0.0100 1.422 0.0100 +F7D C4 C3 DOUBLE y 1.420 0.0200 1.420 0.0200 +F7D C17 O2 SINGLE n 1.348 0.0144 1.348 0.0144 +F7D C16 C17 DOUBLE y 1.386 0.0100 1.386 0.0100 +F7D C3 N3 SINGLE y 1.345 0.0142 1.345 0.0142 +F7D C15 C16 SINGLE y 1.372 0.0100 1.372 0.0100 +F7D N2 C1 SINGLE n 1.364 0.0100 1.364 0.0100 +F7D N1 C3 SINGLE n 1.383 0.0200 1.383 0.0200 +F7D C16 F2 SINGLE n 1.354 0.0100 1.354 0.0100 +F7D C1 O1 DOUBLE n 1.221 0.0100 1.221 0.0100 +F7D C1 C2 SINGLE n 1.511 0.0127 1.511 0.0127 +F7D N1 C2 SINGLE n 1.483 0.0148 1.483 0.0148 +F7D C10 N1 SINGLE n 1.465 0.0140 1.465 0.0140 +F7D C7 C2 SINGLE n 1.527 0.0100 1.527 0.0100 +F7D C11 C10 SINGLE n 1.462 0.0200 1.462 0.0200 +F7D C11 C12 TRIPLE n 1.176 0.0100 1.176 0.0100 +F7D C6 H1 SINGLE n 1.085 0.0150 0.946 0.0182 +F7D C7 H2 SINGLE n 1.092 0.0100 0.972 0.0188 +F7D C7 H3 SINGLE n 1.092 0.0100 0.972 0.0188 +F7D C7 H4 SINGLE n 1.092 0.0100 0.972 0.0188 +F7D C8 H5 SINGLE n 1.092 0.0100 0.975 0.0100 +F7D C8 H6 SINGLE n 1.092 0.0100 0.975 0.0100 +F7D C10 H7 SINGLE n 1.092 0.0100 0.980 0.0200 +F7D C10 H8 SINGLE n 1.092 0.0100 0.980 0.0200 +F7D C12 H9 SINGLE n 1.044 0.0220 0.953 0.0200 +F7D C13 H10 SINGLE n 1.044 0.0220 0.953 0.0200 +F7D C2 H11 SINGLE n 1.092 0.0100 0.994 0.0100 +F7D N5 H12 SINGLE n 1.013 0.0120 0.876 0.0200 +F7D C15 H13 SINGLE n 1.085 0.0150 0.930 0.0100 +F7D C19 H14 SINGLE n 1.085 0.0150 0.930 0.0100 +F7D O2 H15 SINGLE n 0.966 0.0059 0.858 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -126,79 +175,80 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -F7D C6 C4 N2 122.308 1.55 -F7D C6 C4 C3 116.935 1.50 -F7D N2 C4 C3 120.757 1.50 -F7D C19 C14 N5 119.891 2.70 -F7D C19 C14 C15 120.218 2.01 -F7D N5 C14 C15 119.891 2.70 -F7D N4 C5 N5 117.522 2.95 -F7D N4 C5 N3 125.271 1.50 -F7D N5 C5 N3 117.207 2.85 -F7D N4 C6 C4 121.737 1.50 -F7D N4 C6 H1 119.194 1.50 -F7D C4 C6 H1 119.070 1.50 -F7D C10 C11 C12 178.633 1.50 -F7D C2 C7 H2 109.652 1.50 -F7D C2 C7 H3 109.652 1.50 -F7D C2 C7 H4 109.652 1.50 -F7D H2 C7 H3 109.356 1.50 -F7D H2 C7 H4 109.356 1.50 -F7D H3 C7 H4 109.356 1.50 -F7D C9 C8 N2 112.965 1.86 -F7D C9 C8 H5 108.990 1.50 -F7D C9 C8 H6 108.990 1.50 -F7D N2 C8 H5 108.601 1.50 -F7D N2 C8 H6 108.601 1.50 -F7D H5 C8 H6 107.179 1.50 -F7D C13 C9 C8 178.633 1.50 -F7D N1 C10 C11 112.965 1.86 -F7D N1 C10 H7 109.204 1.50 -F7D N1 C10 H8 109.204 1.50 -F7D C11 C10 H7 108.990 1.50 -F7D C11 C10 H8 108.990 1.50 -F7D H7 C10 H8 107.179 1.50 -F7D C11 C12 H9 179.497 1.50 -F7D C9 C13 H10 179.497 1.50 -F7D C3 N1 C2 120.567 3.00 -F7D C3 N1 C10 121.191 1.56 -F7D C2 N1 C10 118.242 1.78 -F7D C8 N2 C4 119.179 1.56 -F7D C8 N2 C1 118.681 1.66 -F7D C4 N2 C1 122.140 1.51 -F7D C4 C3 N3 121.319 1.74 -F7D C4 C3 N1 120.685 1.50 -F7D N3 C3 N1 117.996 1.73 -F7D C5 N3 C3 117.457 1.50 -F7D N2 C1 O1 121.769 1.50 -F7D N2 C1 C2 117.242 1.63 -F7D O1 C1 C2 120.978 2.03 -F7D C1 C2 N1 111.615 2.21 -F7D C1 C2 C7 111.001 1.50 -F7D C1 C2 H11 107.251 2.05 -F7D N1 C2 C7 110.271 2.01 -F7D N1 C2 H11 107.027 1.50 -F7D C7 C2 H11 107.754 1.50 -F7D C6 N4 C5 117.282 1.50 -F7D C5 N5 C14 129.051 2.10 -F7D C5 N5 H12 115.032 1.60 -F7D C14 N5 H12 115.917 1.50 -F7D C14 C15 C16 118.782 1.50 -F7D C14 C15 H13 120.284 1.50 -F7D C16 C15 H13 120.935 1.50 -F7D C17 C16 C15 121.965 1.50 -F7D C17 C16 F2 118.856 1.50 -F7D C15 C16 F2 119.178 1.50 -F7D C18 C17 O2 120.856 3.00 -F7D C18 C17 C16 118.289 1.50 -F7D O2 C17 C16 120.856 3.00 -F7D F1 C18 C19 119.178 1.50 -F7D F1 C18 C17 118.856 1.50 -F7D C19 C18 C17 121.965 1.50 -F7D C18 C19 C14 118.782 1.50 -F7D C18 C19 H14 120.935 1.50 -F7D C14 C19 H14 120.284 1.50 -F7D C17 O2 H15 120.000 3.00 +F7D C6 C4 N2 122.100 2.38 +F7D C6 C4 C3 117.534 1.50 +F7D N2 C4 C3 120.365 2.18 +F7D C19 C14 N5 119.956 3.00 +F7D C19 C14 C15 120.088 3.00 +F7D N5 C14 C15 119.956 3.00 +F7D N4 C5 N5 117.774 3.00 +F7D N4 C5 N3 124.562 1.59 +F7D N5 C5 N3 117.665 3.00 +F7D N4 C6 C4 122.039 1.50 +F7D N4 C6 H1 118.167 1.50 +F7D C4 C6 H1 119.794 3.00 +F7D C10 C11 C12 180.000 3.00 +F7D C2 C7 H2 109.570 1.50 +F7D C2 C7 H3 109.570 1.50 +F7D C2 C7 H4 109.570 1.50 +F7D H2 C7 H3 109.376 1.50 +F7D H2 C7 H4 109.376 1.50 +F7D H3 C7 H4 109.376 1.50 +F7D C9 C8 N2 112.905 1.50 +F7D C9 C8 H5 109.064 1.50 +F7D C9 C8 H6 109.064 1.50 +F7D N2 C8 H5 108.911 1.50 +F7D N2 C8 H6 108.911 1.50 +F7D H5 C8 H6 107.887 1.50 +F7D C13 C9 C8 180.000 3.00 +F7D N1 C10 C11 112.780 2.10 +F7D N1 C10 H7 109.169 1.50 +F7D N1 C10 H8 109.169 1.50 +F7D C11 C10 H7 109.064 1.50 +F7D C11 C10 H8 109.064 1.50 +F7D H7 C10 H8 107.887 1.50 +F7D C11 C12 H9 180.000 3.00 +F7D C9 C13 H10 180.000 3.00 +F7D C3 N1 C2 120.308 3.00 +F7D C3 N1 C10 121.133 2.85 +F7D C2 N1 C10 118.559 3.00 +F7D C8 N2 C4 119.580 1.50 +F7D C8 N2 C1 118.153 1.50 +F7D C4 N2 C1 122.253 2.20 +F7D C4 C3 N3 121.645 3.00 +F7D C4 C3 N1 120.683 2.18 +F7D N3 C3 N1 117.672 1.50 +F7D C5 N3 C3 117.910 1.50 +F7D N2 C1 O1 121.317 1.50 +F7D N2 C1 C2 116.482 3.00 +F7D O1 C1 C2 122.201 1.70 +F7D C1 C2 N1 112.897 3.00 +F7D C1 C2 C7 111.156 1.50 +F7D C1 C2 H11 108.460 1.50 +F7D N1 C2 C7 112.026 3.00 +F7D N1 C2 H11 107.341 1.50 +F7D C7 C2 H11 107.897 1.50 +F7D C6 N4 C5 116.311 1.50 +F7D C5 N5 C14 129.226 3.00 +F7D C5 N5 H12 114.766 3.00 +F7D C14 N5 H12 116.008 3.00 +F7D C14 C15 C16 118.804 1.50 +F7D C14 C15 H13 120.267 1.50 +F7D C16 C15 H13 120.929 1.50 +F7D C17 C16 C15 122.217 1.50 +F7D C17 C16 F2 118.823 1.50 +F7D C15 C16 F2 118.961 1.50 +F7D C18 C17 O2 121.064 3.00 +F7D C18 C17 C16 117.872 2.53 +F7D O2 C17 C16 121.064 3.00 +F7D F1 C18 C19 118.961 1.50 +F7D F1 C18 C17 118.823 1.50 +F7D C19 C18 C17 122.217 1.50 +F7D C18 C19 C14 118.804 1.50 +F7D C18 C19 H14 120.929 1.50 +F7D C14 C19 H14 120.267 1.50 +F7D C17 O2 H15 111.516 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -209,33 +259,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -F7D sp2_sp2_4 C6 C4 N2 C8 0.000 5.0 2 -F7D const_37 N3 C3 C4 C6 0.000 10.0 2 -F7D const_23 N2 C4 C6 N4 180.000 10.0 2 -F7D sp2_sp2_10 C4 C3 N1 C10 180.000 5.0 2 -F7D sp2_sp3_11 C10 N1 C2 C7 -60.000 10.0 6 -F7D sp2_sp2_8 O1 C1 N2 C8 0.000 5.0 2 -F7D const_31 C4 C3 N3 C5 0.000 10.0 2 -F7D sp2_sp3_5 O1 C1 C2 C7 -60.000 10.0 6 -F7D sp2_sp2_17 C19 C14 N5 C5 180.000 5.0 2 -F7D const_35 N5 C14 C15 C16 180.000 10.0 2 -F7D const_sp2_sp2_3 N5 C14 C19 C18 180.000 5.0 2 -F7D const_18 C14 C15 C16 F2 180.000 10.0 2 -F7D const_16 F2 C16 C17 O2 0.000 10.0 2 -F7D const_12 O2 C17 C18 F1 0.000 10.0 2 -F7D sp2_sp2_21 C18 C17 O2 H15 180.000 5.0 2 -F7D const_sp2_sp2_7 F1 C18 C19 C14 180.000 5.0 2 -F7D const_30 N5 C5 N3 C3 180.000 10.0 2 -F7D const_28 N5 C5 N4 C6 180.000 10.0 2 -F7D sp2_sp2_13 N4 C5 N5 C14 180.000 5.0 2 -F7D const_25 C4 C6 N4 C5 0.000 10.0 2 -F7D sp3_sp3_13 C12 C11 C10 N1 180.000 10.0 3 -F7D other_tor_2 C10 C11 C12 H9 180.000 10.0 1 -F7D sp3_sp3_4 C1 C2 C7 H2 180.000 10.0 3 -F7D sp2_sp3_14 C4 N2 C8 C9 -90.000 10.0 6 -F7D sp3_sp3_1 C13 C9 C8 N2 180.000 10.0 3 -F7D other_tor_1 H10 C13 C9 C8 180.000 10.0 1 -F7D sp2_sp3_20 C3 N1 C10 C11 -90.000 10.0 6 +F7D sp2_sp2_1 C6 C4 N2 C8 0.000 5.0 1 +F7D const_0 N3 C3 C4 C6 0.000 0.0 1 +F7D const_1 N2 C4 C6 N4 180.000 0.0 1 +F7D sp2_sp2_2 C4 C3 N1 C10 180.000 5.0 1 +F7D sp2_sp3_1 C10 N1 C2 C7 -60.000 20.0 6 +F7D sp2_sp2_3 O1 C1 N2 C8 0.000 5.0 1 +F7D const_2 C4 C3 N3 C5 0.000 0.0 1 +F7D sp2_sp3_2 O1 C1 C2 C7 -60.000 20.0 6 +F7D sp2_sp2_4 C19 C14 N5 C5 180.000 5.0 2 +F7D const_3 N5 C14 C15 C16 180.000 0.0 1 +F7D const_4 N5 C14 C19 C18 180.000 0.0 1 +F7D const_5 C14 C15 C16 F2 180.000 0.0 1 +F7D const_6 F2 C16 C17 O2 0.000 0.0 1 +F7D const_7 O2 C17 C18 F1 0.000 0.0 1 +F7D sp2_sp2_5 C18 C17 O2 H15 180.000 5.0 2 +F7D const_8 F1 C18 C19 C14 180.000 0.0 1 +F7D const_9 N5 C5 N3 C3 180.000 0.0 1 +F7D const_10 N5 C5 N4 C6 180.000 0.0 1 +F7D sp2_sp2_6 N4 C5 N5 C14 180.000 5.0 2 +F7D const_11 C4 C6 N4 C5 0.000 0.0 1 +F7D sp3_sp3_1 C1 C2 C7 H2 180.000 10.0 3 +F7D sp2_sp3_3 C4 N2 C8 C9 -90.000 20.0 6 +F7D sp2_sp3_4 C3 N1 C10 C11 -90.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -244,69 +291,96 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -F7D chir_1 C2 N1 C1 C7 negative +F7D chir_1 C2 N1 C1 C7 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -F7D plan-1 C3 0.020 -F7D plan-1 C4 0.020 -F7D plan-1 C5 0.020 -F7D plan-1 C6 0.020 -F7D plan-1 H1 0.020 -F7D plan-1 N1 0.020 -F7D plan-1 N2 0.020 -F7D plan-1 N3 0.020 -F7D plan-1 N4 0.020 -F7D plan-1 N5 0.020 -F7D plan-2 C14 0.020 -F7D plan-2 C15 0.020 -F7D plan-2 C16 0.020 -F7D plan-2 C17 0.020 -F7D plan-2 C18 0.020 -F7D plan-2 C19 0.020 -F7D plan-2 F1 0.020 -F7D plan-2 F2 0.020 -F7D plan-2 H13 0.020 -F7D plan-2 H14 0.020 -F7D plan-2 N5 0.020 -F7D plan-2 O2 0.020 -F7D plan-3 C10 0.020 -F7D plan-3 C2 0.020 -F7D plan-3 C3 0.020 -F7D plan-3 N1 0.020 -F7D plan-4 C1 0.020 -F7D plan-4 C4 0.020 -F7D plan-4 C8 0.020 -F7D plan-4 N2 0.020 -F7D plan-5 C1 0.020 -F7D plan-5 C2 0.020 -F7D plan-5 N2 0.020 -F7D plan-5 O1 0.020 -F7D plan-6 C14 0.020 -F7D plan-6 C5 0.020 -F7D plan-6 H12 0.020 -F7D plan-6 N5 0.020 +F7D plan-1 C3 0.020 +F7D plan-1 C4 0.020 +F7D plan-1 C5 0.020 +F7D plan-1 C6 0.020 +F7D plan-1 H1 0.020 +F7D plan-1 N1 0.020 +F7D plan-1 N2 0.020 +F7D plan-1 N3 0.020 +F7D plan-1 N4 0.020 +F7D plan-1 N5 0.020 +F7D plan-2 C14 0.020 +F7D plan-2 C15 0.020 +F7D plan-2 C16 0.020 +F7D plan-2 C17 0.020 +F7D plan-2 C18 0.020 +F7D plan-2 C19 0.020 +F7D plan-2 F1 0.020 +F7D plan-2 F2 0.020 +F7D plan-2 H13 0.020 +F7D plan-2 H14 0.020 +F7D plan-2 N5 0.020 +F7D plan-2 O2 0.020 +F7D plan-3 C10 0.020 +F7D plan-3 C2 0.020 +F7D plan-3 C3 0.020 +F7D plan-3 N1 0.020 +F7D plan-4 C1 0.020 +F7D plan-4 C4 0.020 +F7D plan-4 C8 0.020 +F7D plan-4 N2 0.020 +F7D plan-5 C1 0.020 +F7D plan-5 C2 0.020 +F7D plan-5 N2 0.020 +F7D plan-5 O1 0.020 +F7D plan-6 C14 0.020 +F7D plan-6 C5 0.020 +F7D plan-6 H12 0.020 +F7D plan-6 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +F7D ring-1 C4 NO +F7D ring-1 N1 NO +F7D ring-1 N2 NO +F7D ring-1 C3 NO +F7D ring-1 C1 NO +F7D ring-1 C2 NO +F7D ring-2 C4 YES +F7D ring-2 C5 YES +F7D ring-2 C6 YES +F7D ring-2 C3 YES +F7D ring-2 N3 YES +F7D ring-2 N4 YES +F7D ring-3 C14 YES +F7D ring-3 C15 YES +F7D ring-3 C16 YES +F7D ring-3 C17 YES +F7D ring-3 C18 YES +F7D ring-3 C19 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -F7D SMILES ACDLabs 12.01 c12N(CC#C)C(=O)C(C)N(CC#C)c1nc(nc2)Nc3cc(F)c(O)c(c3)F -F7D InChI InChI 1.03 InChI=1S/C19H15F2N5O2/c1-4-6-25-11(3)18(28)26(7-5-2)15-10-22-19(24-17(15)25)23-12-8-13(20)16(27)14(21)9-12/h1-2,8-11,27H,6-7H2,3H3,(H,22,23,24)/t11-/m1/s1 -F7D InChIKey InChI 1.03 KDZIESJUFYBJGD-LLVKDONJSA-N -F7D SMILES_CANONICAL CACTVS 3.385 C[C@H]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(CC#C)C1=O -F7D SMILES CACTVS 3.385 C[CH]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(CC#C)C1=O -F7D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C[C@@H]1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F)CC#C -F7D SMILES "OpenEye OEToolkits" 2.0.6 CC1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F)CC#C +F7D SMILES ACDLabs 12.01 "c12N(CC#C)C(=O)C(C)N(CC#C)c1nc(nc2)Nc3cc(F)c(O)c(c3)F" +F7D InChI InChI 1.03 "InChI=1S/C19H15F2N5O2/c1-4-6-25-11(3)18(28)26(7-5-2)15-10-22-19(24-17(15)25)23-12-8-13(20)16(27)14(21)9-12/h1-2,8-11,27H,6-7H2,3H3,(H,22,23,24)/t11-/m1/s1" +F7D InChIKey InChI 1.03 KDZIESJUFYBJGD-LLVKDONJSA-N +F7D SMILES_CANONICAL CACTVS 3.385 "C[C@H]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(CC#C)C1=O" +F7D SMILES CACTVS 3.385 "C[CH]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(CC#C)C1=O" +F7D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F)CC#C" +F7D SMILES "OpenEye OEToolkits" 2.0.6 "CC1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F)CC#C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -F7D acedrg 243 "dictionary generator" -F7D acedrg_database 11 "data source" -F7D rdkit 2017.03.2 "Chemoinformatics tool" -F7D refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +F7D acedrg 326 "dictionary generator" +F7D acedrg_database 12 "data source" +F7D rdkit 2023.03.3 "Chemoinformatics tool" +F7D servalcat 0.4.120 'optimization tool' diff --git a/f/F7J.cif b/f/F7J.cif index f1c1ea98b..59a2e5c47 100644 --- a/f/F7J.cif +++ b/f/F7J.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,167 +7,241 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -F7J F7J 3-cyano-N-{3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethyl-1H-indol-5-yl}benzamide NON-POLYMER 67 35 . -# +F7J F7J "3-cyano-N-{3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethyl-1H-indol-5-yl}benzamide" NON-POLYMER 67 35 . + data_comp_F7J -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -F7J N3 N NH1 0 1.727 28.744 11.952 -F7J C4 C CR16 0 0.915 29.794 9.928 -F7J N2 N NR6 0 -3.667 34.071 15.352 -F7J C7 C CR56 0 -0.932 31.319 11.404 -F7J C6 C CR56 0 -0.824 31.416 9.993 -F7J C9 C CR15 0 -2.422 32.826 10.640 -F7J C13 C CH2 0 -2.216 33.826 15.301 -F7J C20 C CH2 0 -7.480 36.426 16.839 -F7J C21 C CH2 0 -6.737 35.464 15.914 -F7J C8 C CR5 0 -1.976 32.241 11.796 -F7J C18 C CH2 0 -5.693 35.572 18.118 -F7J C16 C C 0 -4.202 35.097 16.067 -F7J C19 C CH2 0 -6.512 36.832 17.869 -F7J C26 C CR16 0 5.091 25.545 13.896 -F7J C1 C CH3 0 -0.124 30.259 13.578 -F7J C2 C CR6 0 -0.066 30.414 12.076 -F7J C3 C CR6 0 0.851 29.661 11.320 -F7J C5 C CR16 0 0.090 30.662 9.257 -F7J N1 N NT 0 -1.735 32.334 9.547 -F7J C10 C CH3 0 -1.950 32.731 8.152 -F7J C11 C CH1 0 -2.486 32.523 13.185 -F7J C12 C CH2 0 -1.732 33.640 13.873 -F7J C14 C CH2 0 -4.437 33.020 14.668 -F7J C15 C CH2 0 -3.967 32.841 13.235 -F7J O1 O O 0 -3.568 36.135 16.258 -F7J C17 C CH1 0 -5.556 34.907 16.734 -F7J C22 C C 0 3.040 28.924 12.235 -F7J O2 O O 0 3.631 29.982 12.044 -F7J C23 C CR6 0 3.760 27.744 12.810 -F7J C24 C CR16 0 3.435 27.274 14.080 -F7J C25 C CR16 0 4.099 26.182 14.615 -F7J C27 C CR6 0 5.420 26.008 12.628 -F7J C28 C CR16 0 4.759 27.103 12.085 -F7J C29 C CSP 0 6.456 25.352 11.866 -F7J N4 N NSP 0 7.301 24.833 11.281 -F7J H28 H H 0 1.368 27.977 12.183 -F7J H4 H H 0 1.534 29.282 9.443 -F7J H6 H H 0 -3.124 33.492 10.580 -F7J H14 H H 0 -1.731 34.570 15.705 -F7J H13 H H 0 -2.008 33.022 15.813 -F7J H25 H H 0 -7.802 37.215 16.334 -F7J H24 H H 0 -8.261 35.977 17.253 -F7J H26 H H 0 -7.327 34.738 15.630 -F7J H27 H H 0 -6.416 35.933 15.119 -F7J H20 H H 0 -6.157 34.977 18.739 -F7J H21 H H 0 -4.818 35.794 18.492 -F7J H23 H H 0 -6.975 37.123 18.696 -F7J H22 H H 0 -5.937 37.571 17.544 -F7J H31 H H 0 5.538 24.804 14.265 -F7J H3 H H 0 -0.107 31.137 13.992 -F7J H2 H H 0 0.635 29.746 13.896 -F7J H1 H H 0 -0.944 29.803 13.824 -F7J H5 H H 0 0.140 30.747 8.328 -F7J H9 H H 0 -2.762 33.254 8.087 -F7J H8 H H 0 -2.030 31.941 7.600 -F7J H7 H H 0 -1.200 33.262 7.849 -F7J H10 H H 0 -2.356 31.708 13.717 -F7J H12 H H 0 -0.783 33.432 13.881 -F7J H11 H H 0 -1.863 34.468 13.380 -F7J H15 H H 0 -5.385 33.247 14.657 -F7J H16 H H 0 -4.333 32.176 15.147 -F7J H18 H H 0 -4.466 32.118 12.820 -F7J H17 H H 0 -4.138 33.659 12.739 -F7J H19 H H 0 -5.708 33.940 16.868 -F7J H29 H H 0 2.760 27.700 14.579 -F7J H30 H H 0 3.871 25.871 15.478 -F7J H32 H H 0 4.988 27.415 11.219 +F7J N3 N1 N NH1 0 1.957 28.841 11.891 +F7J C4 C1 C CR16 0 1.106 29.963 9.901 +F7J N2 N2 N NH0 0 -3.834 34.232 15.255 +F7J C7 C2 C CR56 0 -0.707 31.484 11.433 +F7J C6 C3 C CR56 0 -0.622 31.593 10.014 +F7J C9 C4 C CR15 0 -2.191 33.017 10.692 +F7J C13 C5 C CH2 0 -2.352 34.362 15.176 +F7J C20 C6 C CH2 0 -7.802 36.333 17.106 +F7J C21 C7 C CH2 0 -7.100 35.538 16.003 +F7J C8 C8 C CR5 0 -1.749 32.435 11.845 +F7J C18 C9 C CH2 0 -5.876 35.319 18.080 +F7J C16 C10 C C 0 -4.565 35.220 15.849 +F7J C19 C11 C CH2 0 -6.788 36.542 18.166 +F7J C26 C12 C CR16 0 5.047 25.392 14.110 +F7J C1 C13 C CH3 0 0.155 30.388 13.578 +F7J C2 C14 C CR6 0 0.163 30.559 12.077 +F7J C3 C15 C CR6 0 1.047 29.778 11.279 +F7J C5 C16 C CR16 0 0.270 30.835 9.258 +F7J N1 N3 N NH0 0 -1.532 32.529 9.596 +F7J C10 C17 C CH3 0 -1.771 32.944 8.221 +F7J C11 C18 C CH1 0 -2.294 32.752 13.221 +F7J C12 C19 C CH2 0 -1.833 34.116 13.761 +F7J C14 C20 C CH2 0 -4.328 32.926 14.730 +F7J C15 C21 C CH2 0 -3.826 32.651 13.316 +F7J O1 O1 O O 0 -4.175 36.395 15.883 +F7J C17 C22 C CH1 0 -5.848 34.910 16.614 +F7J C22 C23 C C 0 3.234 28.429 11.632 +F7J O2 O2 O O 0 3.878 28.867 10.683 +F7J C23 C24 C CR6 0 3.822 27.360 12.523 +F7J C24 C25 C CR16 0 3.378 27.092 13.818 +F7J C25 C26 C CR16 0 3.972 26.112 14.591 +F7J C27 C27 C CR6 0 5.520 25.662 12.834 +F7J C28 C28 C CR16 0 4.927 26.649 12.058 +F7J C29 C29 C CSP 0 6.642 24.922 12.309 +F7J N4 N4 N NSP 0 7.532 24.337 11.894 +F7J H28 H28 H H 0 1.526 28.324 12.429 +F7J H4 H4 H H 0 1.689 29.435 9.389 +F7J H6 H6 H H 0 -2.877 33.680 10.652 +F7J H14 H14 H H 0 -2.073 35.261 15.461 +F7J H13 H13 H H 0 -1.935 33.715 15.790 +F7J H25 H25 H H 0 -8.574 35.832 17.459 +F7J H24 H24 H H 0 -8.123 37.199 16.760 +F7J H26 H26 H H 0 -7.695 34.840 15.656 +F7J H27 H27 H H 0 -6.861 36.130 15.258 +F7J H20 H20 H H 0 -4.973 35.539 18.396 +F7J H21 H21 H H 0 -6.226 34.588 18.634 +F7J H23 H23 H H 0 -7.217 36.599 19.052 +F7J H22 H22 H H 0 -6.280 37.371 18.004 +F7J H31 H31 H H 0 5.452 24.727 14.643 +F7J H3 H3 H H 0 0.195 31.259 14.000 +F7J H2 H2 H H 0 0.918 29.870 13.871 +F7J H1 H1 H H 0 -0.660 29.937 13.847 +F7J H5 H5 H H 0 0.306 30.920 8.325 +F7J H9 H9 H H 0 -2.606 33.434 8.169 +F7J H8 H8 H H 0 -1.827 32.163 7.650 +F7J H7 H7 H H 0 -1.044 33.512 7.923 +F7J H10 H10 H H 0 -1.937 32.069 13.831 +F7J H12 H12 H H 0 -2.155 34.829 13.165 +F7J H11 H11 H H 0 -0.849 34.144 13.767 +F7J H15 H15 H H 0 -4.034 32.200 15.327 +F7J H16 H16 H H 0 -5.310 32.919 14.711 +F7J H18 H18 H H 0 -4.106 31.748 13.043 +F7J H17 H17 H H 0 -4.236 33.297 12.697 +F7J H19 H19 H H 0 -5.995 33.933 16.636 +F7J H29 H29 H H 0 2.646 27.566 14.171 +F7J H30 H30 H H 0 3.642 25.936 15.462 +F7J H32 H32 H H 0 5.256 26.812 11.186 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +F7J N3 N(C[6a]C[6a]2)(CC[6a]O)(H) +F7J C4 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|N<3>} +F7J N2 N[6](C[6]C[6]HH)2(CC[5]O){1|C<4>,4|H<1>} +F7J C7 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C[6])(C[6a]C[6a]C){1|C<3>,1|N<3>,3|C<4>,3|H<1>} +F7J C6 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,2|C<4>,2|H<1>} +F7J C9 C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H){1|H<1>,2|C<3>,2|C<4>} +F7J C13 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,3|H<1>} +F7J C20 C[5](C[5]C[5]HH)2(H)2{1|C<3>,3|H<1>} +F7J C21 C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>} +F7J C8 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2H){2|C<3>,4|C<4>,4|H<1>} +F7J C18 C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>} +F7J C16 C(C[5]C[5]2H)(N[6]C[6]2)(O) +F7J C19 C[5](C[5]C[5]HH)2(H)2{1|C<3>,3|H<1>} +F7J C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +F7J C1 C(C[6a]C[5a,6a]C[6a])(H)3 +F7J C2 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]N)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +F7J C3 C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(NCH){1|H<1>,2|C<3>} +F7J C5 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,1|N<3>,3|C<3>} +F7J N1 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>} +F7J C10 C(N[5a]C[5a,6a]C[5a])(H)3 +F7J C11 C[6](C[5a]C[5a,6a]C[5a])(C[6]C[6]HH)2(H){2|C<3>,2|N<3>,5|H<1>} +F7J C12 C[6](C[6]C[5a]C[6]H)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>,3|C<3>} +F7J C14 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,3|H<1>} +F7J C15 C[6](C[6]C[5a]C[6]H)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>,3|C<3>} +F7J O1 O(CC[5]N[6]) +F7J C17 C[5](C[5]C[5]HH)2(CN[6]O)(H){4|H<1>} +F7J C22 C(C[6a]C[6a]2)(NC[6a]H)(O) +F7J O2 O(CC[6a]N) +F7J C23 C[6a](C[6a]C[6a]H)2(CNO){1|C<2>,1|C<3>,1|H<1>} +F7J C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +F7J C25 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|C<3>} +F7J C27 C[6a](C[6a]C[6a]H)2(CN){1|H<1>,2|C<3>} +F7J C28 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +F7J C29 C(C[6a]C[6a]2)(N) +F7J N4 N(CC[6a]) +F7J H28 H(NC[6a]C) +F7J H4 H(C[6a]C[6a]2) +F7J H6 H(C[5a]C[5a]N[5a]) +F7J H14 H(C[6]C[6]N[6]H) +F7J H13 H(C[6]C[6]N[6]H) +F7J H25 H(C[5]C[5]2H) +F7J H24 H(C[5]C[5]2H) +F7J H26 H(C[5]C[5]2H) +F7J H27 H(C[5]C[5]2H) +F7J H20 H(C[5]C[5]2H) +F7J H21 H(C[5]C[5]2H) +F7J H23 H(C[5]C[5]2H) +F7J H22 H(C[5]C[5]2H) +F7J H31 H(C[6a]C[6a]2) +F7J H3 H(CC[6a]HH) +F7J H2 H(CC[6a]HH) +F7J H1 H(CC[6a]HH) +F7J H5 H(C[6a]C[5a,6a]C[6a]) +F7J H9 H(CN[5a]HH) +F7J H8 H(CN[5a]HH) +F7J H7 H(CN[5a]HH) +F7J H10 H(C[6]C[5a]C[6]2) +F7J H12 H(C[6]C[6]2H) +F7J H11 H(C[6]C[6]2H) +F7J H15 H(C[6]C[6]N[6]H) +F7J H16 H(C[6]C[6]N[6]H) +F7J H18 H(C[6]C[6]2H) +F7J H17 H(C[6]C[6]2H) +F7J H19 H(C[5]C[5]2C) +F7J H29 H(C[6a]C[6a]2) +F7J H30 H(C[6a]C[6a]2) +F7J H32 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -F7J N1 C10 SINGLE n 1.466 0.0103 1.466 0.0103 -F7J C4 C5 DOUBLE y 1.371 0.0100 1.371 0.0100 -F7J C6 C5 SINGLE y 1.392 0.0100 1.392 0.0100 -F7J C6 N1 SINGLE y 1.373 0.0128 1.373 0.0128 -F7J C9 N1 SINGLE y 1.393 0.0183 1.393 0.0183 -F7J C4 C3 SINGLE y 1.395 0.0130 1.395 0.0130 -F7J C7 C6 DOUBLE y 1.413 0.0100 1.413 0.0100 -F7J C9 C8 DOUBLE y 1.368 0.0100 1.368 0.0100 -F7J N3 C3 SINGLE n 1.413 0.0145 1.413 0.0145 -F7J C2 C3 DOUBLE y 1.398 0.0100 1.398 0.0100 -F7J C7 C8 SINGLE y 1.439 0.0100 1.439 0.0100 -F7J C7 C2 SINGLE y 1.406 0.0127 1.406 0.0127 -F7J C22 O2 DOUBLE n 1.226 0.0100 1.226 0.0100 -F7J N3 C22 SINGLE n 1.351 0.0126 1.351 0.0126 -F7J C8 C11 SINGLE n 1.503 0.0100 1.503 0.0100 -F7J C22 C23 SINGLE n 1.496 0.0100 1.496 0.0100 -F7J C1 C2 SINGLE n 1.504 0.0137 1.504 0.0137 -F7J C29 N4 TRIPLE n 1.149 0.0200 1.149 0.0200 -F7J C23 C28 DOUBLE y 1.388 0.0100 1.388 0.0100 -F7J C27 C28 SINGLE y 1.387 0.0100 1.387 0.0100 -F7J C27 C29 SINGLE n 1.443 0.0100 1.443 0.0100 -F7J C23 C24 SINGLE y 1.389 0.0100 1.389 0.0100 -F7J C26 C27 DOUBLE y 1.386 0.0100 1.386 0.0100 -F7J C11 C15 SINGLE n 1.515 0.0200 1.515 0.0200 -F7J C11 C12 SINGLE n 1.515 0.0200 1.515 0.0200 -F7J C14 C15 SINGLE n 1.517 0.0100 1.517 0.0100 -F7J C24 C25 DOUBLE y 1.381 0.0104 1.381 0.0104 -F7J C26 C25 SINGLE y 1.377 0.0100 1.377 0.0100 -F7J C13 C12 SINGLE n 1.517 0.0100 1.517 0.0100 -F7J N2 C14 SINGLE n 1.464 0.0100 1.464 0.0100 -F7J C21 C17 SINGLE n 1.538 0.0112 1.538 0.0112 -F7J C20 C21 SINGLE n 1.526 0.0120 1.526 0.0120 -F7J N2 C13 SINGLE n 1.464 0.0100 1.464 0.0100 -F7J N2 C16 SINGLE n 1.345 0.0124 1.345 0.0124 -F7J C16 C17 SINGLE n 1.512 0.0122 1.512 0.0122 -F7J C16 O1 DOUBLE n 1.229 0.0108 1.229 0.0108 -F7J C18 C17 SINGLE n 1.538 0.0112 1.538 0.0112 -F7J C20 C19 SINGLE n 1.476 0.0200 1.476 0.0200 -F7J C18 C19 SINGLE n 1.526 0.0120 1.526 0.0120 -F7J N3 H28 SINGLE n 1.016 0.0100 0.876 0.0200 -F7J C4 H4 SINGLE n 1.082 0.0130 0.939 0.0200 -F7J C9 H6 SINGLE n 1.082 0.0130 0.970 0.0200 -F7J C13 H14 SINGLE n 1.089 0.0100 0.976 0.0118 -F7J C13 H13 SINGLE n 1.089 0.0100 0.976 0.0118 -F7J C20 H25 SINGLE n 1.089 0.0100 0.991 0.0100 -F7J C20 H24 SINGLE n 1.089 0.0100 0.991 0.0100 -F7J C21 H26 SINGLE n 1.089 0.0100 0.977 0.0165 -F7J C21 H27 SINGLE n 1.089 0.0100 0.977 0.0165 -F7J C18 H20 SINGLE n 1.089 0.0100 0.977 0.0165 -F7J C18 H21 SINGLE n 1.089 0.0100 0.977 0.0165 -F7J C19 H23 SINGLE n 1.089 0.0100 0.991 0.0100 -F7J C19 H22 SINGLE n 1.089 0.0100 0.991 0.0100 -F7J C26 H31 SINGLE n 1.082 0.0130 0.941 0.0168 -F7J C1 H3 SINGLE n 1.089 0.0100 0.971 0.0120 -F7J C1 H2 SINGLE n 1.089 0.0100 0.971 0.0120 -F7J C1 H1 SINGLE n 1.089 0.0100 0.971 0.0120 -F7J C5 H5 SINGLE n 1.082 0.0130 0.934 0.0100 -F7J C10 H9 SINGLE n 1.089 0.0100 0.968 0.0155 -F7J C10 H8 SINGLE n 1.089 0.0100 0.968 0.0155 -F7J C10 H7 SINGLE n 1.089 0.0100 0.968 0.0155 -F7J C11 H10 SINGLE n 1.089 0.0100 0.983 0.0100 -F7J C12 H12 SINGLE n 1.089 0.0100 0.972 0.0114 -F7J C12 H11 SINGLE n 1.089 0.0100 0.972 0.0114 -F7J C14 H15 SINGLE n 1.089 0.0100 0.976 0.0118 -F7J C14 H16 SINGLE n 1.089 0.0100 0.976 0.0118 -F7J C15 H18 SINGLE n 1.089 0.0100 0.972 0.0114 -F7J C15 H17 SINGLE n 1.089 0.0100 0.972 0.0114 -F7J C17 H19 SINGLE n 1.089 0.0100 0.989 0.0148 -F7J C24 H29 SINGLE n 1.082 0.0130 0.941 0.0168 -F7J C25 H30 SINGLE n 1.082 0.0130 0.945 0.0124 -F7J C28 H32 SINGLE n 1.082 0.0130 0.948 0.0147 +F7J N1 C10 SINGLE n 1.454 0.0100 1.454 0.0100 +F7J C4 C5 DOUBLE y 1.373 0.0100 1.373 0.0100 +F7J C6 C5 SINGLE y 1.393 0.0100 1.393 0.0100 +F7J C6 N1 SINGLE y 1.370 0.0100 1.370 0.0100 +F7J C9 N1 SINGLE y 1.374 0.0106 1.374 0.0106 +F7J C4 C3 SINGLE y 1.391 0.0100 1.391 0.0100 +F7J C7 C6 DOUBLE y 1.422 0.0100 1.422 0.0100 +F7J C9 C8 DOUBLE y 1.362 0.0115 1.362 0.0115 +F7J N3 C3 SINGLE n 1.413 0.0185 1.413 0.0185 +F7J C2 C3 DOUBLE y 1.405 0.0130 1.405 0.0130 +F7J C7 C8 SINGLE y 1.441 0.0141 1.441 0.0141 +F7J C7 C2 SINGLE y 1.409 0.0100 1.409 0.0100 +F7J C22 O2 DOUBLE n 1.226 0.0100 1.226 0.0100 +F7J N3 C22 SINGLE n 1.353 0.0118 1.353 0.0118 +F7J C8 C11 SINGLE n 1.505 0.0100 1.505 0.0100 +F7J C22 C23 SINGLE n 1.497 0.0100 1.497 0.0100 +F7J C1 C2 SINGLE n 1.504 0.0100 1.504 0.0100 +F7J C29 N4 TRIPLE n 1.143 0.0104 1.143 0.0104 +F7J C23 C28 DOUBLE y 1.390 0.0100 1.390 0.0100 +F7J C27 C28 SINGLE y 1.389 0.0100 1.389 0.0100 +F7J C27 C29 SINGLE n 1.443 0.0100 1.443 0.0100 +F7J C23 C24 SINGLE y 1.389 0.0100 1.389 0.0100 +F7J C26 C27 DOUBLE y 1.390 0.0127 1.390 0.0127 +F7J C11 C15 SINGLE n 1.530 0.0117 1.530 0.0117 +F7J C11 C12 SINGLE n 1.530 0.0117 1.530 0.0117 +F7J C14 C15 SINGLE n 1.520 0.0100 1.520 0.0100 +F7J C24 C25 DOUBLE y 1.382 0.0111 1.382 0.0111 +F7J C26 C25 SINGLE y 1.382 0.0121 1.382 0.0121 +F7J C13 C12 SINGLE n 1.520 0.0100 1.520 0.0100 +F7J N2 C14 SINGLE n 1.470 0.0112 1.470 0.0112 +F7J C21 C17 SINGLE n 1.508 0.0200 1.508 0.0200 +F7J C20 C21 SINGLE n 1.530 0.0100 1.530 0.0100 +F7J N2 C13 SINGLE n 1.470 0.0112 1.470 0.0112 +F7J N2 C16 SINGLE n 1.346 0.0102 1.346 0.0102 +F7J C16 C17 SINGLE n 1.513 0.0101 1.513 0.0101 +F7J C16 O1 DOUBLE n 1.229 0.0152 1.229 0.0152 +F7J C18 C17 SINGLE n 1.508 0.0200 1.508 0.0200 +F7J C20 C19 SINGLE n 1.490 0.0200 1.490 0.0200 +F7J C18 C19 SINGLE n 1.530 0.0100 1.530 0.0100 +F7J N3 H28 SINGLE n 1.013 0.0120 0.873 0.0200 +F7J C4 H4 SINGLE n 1.085 0.0150 0.941 0.0200 +F7J C9 H6 SINGLE n 1.085 0.0150 0.954 0.0200 +F7J C13 H14 SINGLE n 1.092 0.0100 0.984 0.0107 +F7J C13 H13 SINGLE n 1.092 0.0100 0.984 0.0107 +F7J C20 H25 SINGLE n 1.092 0.0100 0.986 0.0100 +F7J C20 H24 SINGLE n 1.092 0.0100 0.986 0.0100 +F7J C21 H26 SINGLE n 1.092 0.0100 0.981 0.0144 +F7J C21 H27 SINGLE n 1.092 0.0100 0.981 0.0144 +F7J C18 H20 SINGLE n 1.092 0.0100 0.981 0.0144 +F7J C18 H21 SINGLE n 1.092 0.0100 0.981 0.0144 +F7J C19 H23 SINGLE n 1.092 0.0100 0.986 0.0100 +F7J C19 H22 SINGLE n 1.092 0.0100 0.986 0.0100 +F7J C26 H31 SINGLE n 1.085 0.0150 0.943 0.0163 +F7J C1 H3 SINGLE n 1.092 0.0100 0.970 0.0125 +F7J C1 H2 SINGLE n 1.092 0.0100 0.970 0.0125 +F7J C1 H1 SINGLE n 1.092 0.0100 0.970 0.0125 +F7J C5 H5 SINGLE n 1.085 0.0150 0.938 0.0125 +F7J C10 H9 SINGLE n 1.092 0.0100 0.969 0.0168 +F7J C10 H8 SINGLE n 1.092 0.0100 0.969 0.0168 +F7J C10 H7 SINGLE n 1.092 0.0100 0.969 0.0168 +F7J C11 H10 SINGLE n 1.092 0.0100 0.985 0.0100 +F7J C12 H12 SINGLE n 1.092 0.0100 0.984 0.0100 +F7J C12 H11 SINGLE n 1.092 0.0100 0.984 0.0100 +F7J C14 H15 SINGLE n 1.092 0.0100 0.984 0.0107 +F7J C14 H16 SINGLE n 1.092 0.0100 0.984 0.0107 +F7J C15 H18 SINGLE n 1.092 0.0100 0.984 0.0100 +F7J C15 H17 SINGLE n 1.092 0.0100 0.984 0.0100 +F7J C17 H19 SINGLE n 1.092 0.0100 0.993 0.0187 +F7J C24 H29 SINGLE n 1.085 0.0150 0.942 0.0169 +F7J C25 H30 SINGLE n 1.085 0.0150 0.948 0.0134 +F7J C28 H32 SINGLE n 1.085 0.0150 0.947 0.0149 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -176,136 +249,137 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -F7J C3 N3 C22 126.658 2.29 -F7J C3 N3 H28 116.288 2.05 -F7J C22 N3 H28 117.054 2.38 -F7J C5 C4 C3 121.000 1.50 -F7J C5 C4 H4 119.360 1.50 -F7J C3 C4 H4 119.641 1.50 -F7J C14 N2 C13 113.212 1.50 -F7J C14 N2 C16 123.394 3.00 -F7J C13 N2 C16 123.394 3.00 -F7J C6 C7 C8 106.263 1.50 -F7J C6 C7 C2 118.809 1.50 -F7J C8 C7 C2 134.928 1.50 -F7J C5 C6 N1 129.459 2.18 -F7J C5 C6 C7 122.207 1.50 -F7J N1 C6 C7 108.334 1.50 -F7J N1 C9 C8 110.531 1.50 -F7J N1 C9 H6 123.992 1.74 -F7J C8 C9 H6 125.478 2.13 -F7J C12 C13 N2 110.373 1.50 -F7J C12 C13 H14 109.284 1.50 -F7J C12 C13 H13 109.284 1.50 -F7J N2 C13 H14 109.571 1.50 -F7J N2 C13 H13 109.571 1.50 -F7J H14 C13 H13 108.159 1.50 -F7J C21 C20 C19 106.544 3.00 -F7J C21 C20 H25 110.704 1.50 -F7J C21 C20 H24 110.704 1.50 -F7J C19 C20 H25 110.679 1.50 -F7J C19 C20 H24 110.679 1.50 -F7J H25 C20 H24 108.634 1.62 -F7J C17 C21 C20 105.254 1.50 -F7J C17 C21 H26 110.667 1.50 -F7J C17 C21 H27 110.667 1.50 -F7J C20 C21 H26 110.744 1.50 -F7J C20 C21 H27 110.744 1.50 -F7J H26 C21 H27 108.821 1.50 -F7J C9 C8 C7 105.493 1.50 -F7J C9 C8 C11 127.735 2.10 -F7J C7 C8 C11 126.772 1.50 -F7J C17 C18 C19 105.254 1.50 -F7J C17 C18 H20 110.667 1.50 -F7J C17 C18 H21 110.667 1.50 -F7J C19 C18 H20 110.744 1.50 -F7J C19 C18 H21 110.744 1.50 -F7J H20 C18 H21 108.821 1.50 -F7J N2 C16 C17 117.902 1.50 -F7J N2 C16 O1 121.291 1.50 -F7J C17 C16 O1 120.806 1.50 -F7J C20 C19 C18 106.544 3.00 -F7J C20 C19 H23 110.679 1.50 -F7J C20 C19 H22 110.679 1.50 -F7J C18 C19 H23 110.704 1.50 -F7J C18 C19 H22 110.704 1.50 -F7J H23 C19 H22 108.634 1.62 -F7J C27 C26 C25 119.233 1.50 -F7J C27 C26 H31 120.624 1.50 -F7J C25 C26 H31 120.143 1.50 -F7J C2 C1 H3 109.518 1.50 -F7J C2 C1 H2 109.518 1.50 -F7J C2 C1 H1 109.518 1.50 -F7J H3 C1 H2 109.424 1.50 -F7J H3 C1 H1 109.424 1.50 -F7J H2 C1 H1 109.424 1.50 -F7J C3 C2 C7 119.382 1.50 -F7J C3 C2 C1 119.959 1.50 -F7J C7 C2 C1 120.659 1.50 -F7J C4 C3 N3 120.609 3.00 -F7J C4 C3 C2 120.279 1.61 -F7J N3 C3 C2 119.112 1.50 -F7J C4 C5 C6 118.323 1.50 -F7J C4 C5 H5 120.892 1.50 -F7J C6 C5 H5 120.785 1.50 -F7J C10 N1 C6 125.484 1.50 -F7J C10 N1 C9 123.896 2.52 -F7J C6 N1 C9 108.355 1.50 -F7J N1 C10 H9 109.479 1.50 -F7J N1 C10 H8 109.479 1.50 -F7J N1 C10 H7 109.479 1.50 -F7J H9 C10 H8 109.427 1.50 -F7J H9 C10 H7 109.427 1.50 -F7J H8 C10 H7 109.427 1.50 -F7J C8 C11 C15 112.379 1.50 -F7J C8 C11 C12 112.379 1.50 -F7J C8 C11 H10 107.266 1.50 -F7J C15 C11 C12 110.119 1.94 -F7J C15 C11 H10 107.498 1.50 -F7J C12 C11 H10 107.498 1.50 -F7J C11 C12 C13 111.509 1.50 -F7J C11 C12 H12 109.230 1.50 -F7J C11 C12 H11 109.230 1.50 -F7J C13 C12 H12 109.157 1.50 -F7J C13 C12 H11 109.157 1.50 -F7J H12 C12 H11 108.430 1.50 -F7J C15 C14 N2 110.373 1.50 -F7J C15 C14 H15 109.284 1.50 -F7J C15 C14 H16 109.284 1.50 -F7J N2 C14 H15 109.571 1.50 -F7J N2 C14 H16 109.571 1.50 -F7J H15 C14 H16 108.159 1.50 -F7J C11 C15 C14 111.509 1.50 -F7J C11 C15 H18 109.230 1.50 -F7J C11 C15 H17 109.230 1.50 -F7J C14 C15 H18 109.157 1.50 -F7J C14 C15 H17 109.157 1.50 -F7J H18 C15 H17 108.430 1.50 -F7J C21 C17 C16 113.837 1.71 -F7J C21 C17 C18 104.385 1.50 -F7J C21 C17 H19 108.610 1.91 -F7J C16 C17 C18 113.837 1.71 -F7J C16 C17 H19 108.646 1.50 -F7J C18 C17 H19 108.610 1.91 -F7J O2 C22 N3 123.137 1.50 -F7J O2 C22 C23 120.916 1.50 -F7J N3 C22 C23 115.948 1.50 -F7J C22 C23 C28 120.355 2.69 -F7J C22 C23 C24 120.168 2.90 -F7J C28 C23 C24 119.477 1.50 -F7J C23 C24 C25 120.317 1.50 -F7J C23 C24 H29 119.916 1.50 -F7J C25 C24 H29 119.767 1.50 -F7J C24 C25 C26 120.143 1.50 -F7J C24 C25 H30 119.929 1.50 -F7J C26 C25 H30 119.929 1.50 -F7J C28 C27 C29 119.513 1.50 -F7J C28 C27 C26 120.514 1.50 -F7J C29 C27 C26 119.981 1.50 -F7J C23 C28 C27 120.317 1.50 -F7J C23 C28 H32 119.754 1.50 -F7J C27 C28 H32 119.929 1.50 -F7J N4 C29 C27 177.968 1.50 +F7J C3 N3 C22 126.563 3.00 +F7J C3 N3 H28 116.359 3.00 +F7J C22 N3 H28 117.079 3.00 +F7J C5 C4 C3 120.748 1.50 +F7J C5 C4 H4 119.500 1.50 +F7J C3 C4 H4 119.752 1.50 +F7J C14 N2 C13 113.670 1.50 +F7J C14 N2 C16 123.165 3.00 +F7J C13 N2 C16 123.165 3.00 +F7J C6 C7 C8 107.083 1.50 +F7J C6 C7 C2 119.791 1.95 +F7J C8 C7 C2 133.126 2.14 +F7J C5 C6 N1 130.018 1.50 +F7J C5 C6 C7 122.156 1.50 +F7J N1 C6 C7 107.827 1.50 +F7J N1 C9 C8 110.378 1.50 +F7J N1 C9 H6 124.807 1.50 +F7J C8 C9 H6 124.815 1.50 +F7J C12 C13 N2 110.432 1.50 +F7J C12 C13 H14 109.434 1.50 +F7J C12 C13 H13 109.434 1.50 +F7J N2 C13 H14 109.580 1.50 +F7J N2 C13 H13 109.580 1.50 +F7J H14 C13 H13 108.220 1.50 +F7J C21 C20 C19 106.202 3.00 +F7J C21 C20 H25 110.744 1.50 +F7J C21 C20 H24 110.744 1.50 +F7J C19 C20 H25 110.565 1.50 +F7J C19 C20 H24 110.565 1.50 +F7J H25 C20 H24 108.604 1.88 +F7J C17 C21 C20 105.260 2.31 +F7J C17 C21 H26 110.754 1.50 +F7J C17 C21 H27 110.754 1.50 +F7J C20 C21 H26 110.743 1.50 +F7J C20 C21 H27 110.743 1.50 +F7J H26 C21 H27 108.721 1.84 +F7J C9 C8 C7 106.450 1.50 +F7J C9 C8 C11 127.694 1.64 +F7J C7 C8 C11 125.853 3.00 +F7J C17 C18 C19 105.260 2.31 +F7J C17 C18 H20 110.754 1.50 +F7J C17 C18 H21 110.754 1.50 +F7J C19 C18 H20 110.743 1.50 +F7J C19 C18 H21 110.743 1.50 +F7J H20 C18 H21 108.721 1.84 +F7J N2 C16 C17 117.550 1.50 +F7J N2 C16 O1 122.007 1.50 +F7J C17 C16 O1 120.443 2.37 +F7J C20 C19 C18 106.202 3.00 +F7J C20 C19 H23 110.565 1.50 +F7J C20 C19 H22 110.565 1.50 +F7J C18 C19 H23 110.744 1.50 +F7J C18 C19 H22 110.744 1.50 +F7J H23 C19 H22 108.604 1.88 +F7J C27 C26 C25 119.026 1.50 +F7J C27 C26 H31 120.701 1.50 +F7J C25 C26 H31 120.272 1.50 +F7J C2 C1 H3 109.542 1.50 +F7J C2 C1 H2 109.542 1.50 +F7J C2 C1 H1 109.542 1.50 +F7J H3 C1 H2 109.392 1.50 +F7J H3 C1 H1 109.392 1.50 +F7J H2 C1 H1 109.392 1.50 +F7J C3 C2 C7 118.966 1.97 +F7J C3 C2 C1 120.385 1.50 +F7J C7 C2 C1 120.649 2.46 +F7J C4 C3 N3 120.697 3.00 +F7J C4 C3 C2 120.043 3.00 +F7J N3 C3 C2 119.260 1.84 +F7J C4 C5 C6 118.297 1.50 +F7J C4 C5 H5 120.824 1.50 +F7J C6 C5 H5 120.879 1.50 +F7J C10 N1 C6 125.717 1.50 +F7J C10 N1 C9 126.019 1.50 +F7J C6 N1 C9 108.265 1.50 +F7J N1 C10 H9 109.506 1.50 +F7J N1 C10 H8 109.506 1.50 +F7J N1 C10 H7 109.506 1.50 +F7J H9 C10 H8 109.437 2.37 +F7J H9 C10 H7 109.437 2.37 +F7J H8 C10 H7 109.437 2.37 +F7J C8 C11 C15 112.729 1.53 +F7J C8 C11 C12 112.729 1.53 +F7J C8 C11 H10 107.353 1.50 +F7J C15 C11 C12 109.713 1.50 +F7J C15 C11 H10 107.756 1.50 +F7J C12 C11 H10 107.756 1.50 +F7J C11 C12 C13 111.120 1.50 +F7J C11 C12 H12 109.185 1.50 +F7J C11 C12 H11 109.185 1.50 +F7J C13 C12 H12 109.364 1.50 +F7J C13 C12 H11 109.364 1.50 +F7J H12 C12 H11 108.149 1.50 +F7J C15 C14 N2 110.432 1.50 +F7J C15 C14 H15 109.434 1.50 +F7J C15 C14 H16 109.434 1.50 +F7J N2 C14 H15 109.580 1.50 +F7J N2 C14 H16 109.580 1.50 +F7J H15 C14 H16 108.220 1.50 +F7J C11 C15 C14 111.120 1.50 +F7J C11 C15 H18 109.185 1.50 +F7J C11 C15 H17 109.185 1.50 +F7J C14 C15 H18 109.364 1.50 +F7J C14 C15 H17 109.364 1.50 +F7J H18 C15 H17 108.149 1.50 +F7J C21 C17 C16 113.364 3.00 +F7J C21 C17 C18 103.723 1.50 +F7J C21 C17 H19 108.635 3.00 +F7J C16 C17 C18 113.364 3.00 +F7J C16 C17 H19 108.544 1.69 +F7J C18 C17 H19 108.635 3.00 +F7J O2 C22 N3 123.159 1.50 +F7J O2 C22 C23 120.994 1.50 +F7J N3 C22 C23 115.847 1.50 +F7J C22 C23 C28 120.543 3.00 +F7J C22 C23 C24 120.071 3.00 +F7J C28 C23 C24 119.386 1.50 +F7J C23 C24 C25 120.247 1.50 +F7J C23 C24 H29 119.945 1.50 +F7J C25 C24 H29 119.808 1.50 +F7J C24 C25 C26 120.135 1.50 +F7J C24 C25 H30 119.932 1.50 +F7J C26 C25 H30 119.932 1.50 +F7J C28 C27 C29 119.514 1.50 +F7J C28 C27 C26 120.495 1.50 +F7J C29 C27 C26 119.990 1.50 +F7J C23 C28 C27 120.710 1.50 +F7J C23 C28 H32 119.473 1.50 +F7J C27 C28 H32 119.817 1.50 +F7J N4 C29 C27 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -316,42 +390,42 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -F7J sp2_sp2_1 C4 C3 N3 C22 180.000 5.0 2 -F7J sp2_sp2_7 O2 C22 N3 C3 0.000 5.0 2 -F7J sp3_sp3_64 C17 C18 C19 C20 -60.000 10.0 3 -F7J sp3_sp3_58 C16 C17 C18 C19 -60.000 10.0 3 -F7J sp2_sp3_35 O1 C16 C17 C21 -60.000 10.0 6 -F7J const_61 C24 C25 C26 C27 0.000 10.0 2 -F7J const_sp2_sp2_2 C25 C26 C27 C29 180.000 5.0 2 -F7J sp2_sp3_19 C3 C2 C1 H3 150.000 10.0 6 -F7J const_40 C1 C2 C3 N3 0.000 10.0 2 -F7J sp2_sp3_7 C6 N1 C10 H9 150.000 10.0 6 -F7J const_55 N3 C3 C4 C5 180.000 10.0 2 -F7J const_21 C3 C4 C5 C6 0.000 10.0 2 -F7J sp3_sp3_22 C8 C11 C12 C13 180.000 10.0 3 -F7J sp3_sp3_16 C8 C11 C15 C14 180.000 10.0 3 -F7J sp3_sp3_1 N2 C14 C15 C11 -60.000 10.0 3 -F7J sp2_sp2_11 O2 C22 C23 C28 0.000 5.0 2 -F7J const_15 C22 C23 C24 C25 180.000 10.0 2 -F7J const_11 C22 C23 C28 C27 180.000 10.0 2 -F7J const_17 C23 C24 C25 C26 0.000 10.0 2 -F7J sp2_sp2_15 O1 C16 N2 C14 0.000 5.0 2 -F7J sp2_sp3_4 C16 N2 C14 C15 180.000 10.0 6 -F7J sp2_sp3_28 C16 N2 C13 C12 180.000 10.0 6 -F7J const_sp2_sp2_7 C29 C27 C28 C23 180.000 5.0 2 -F7J other_tor_1 N4 C29 C27 C28 90.000 10.0 1 -F7J const_35 C1 C2 C7 C6 180.000 10.0 2 -F7J const_30 C5 C6 C7 C8 180.000 10.0 2 -F7J const_57 C6 C7 C8 C9 0.000 10.0 2 -F7J const_26 C4 C5 C6 N1 180.000 10.0 2 -F7J const_44 C5 C6 N1 C10 0.000 10.0 2 -F7J const_46 C8 C9 N1 C10 180.000 10.0 2 -F7J const_49 C7 C8 C9 N1 0.000 10.0 2 -F7J sp3_sp3_28 C11 C12 C13 N2 60.000 10.0 3 -F7J sp3_sp3_73 C18 C19 C20 C21 180.000 10.0 3 -F7J sp3_sp3_37 C19 C20 C21 C17 60.000 10.0 3 -F7J sp3_sp3_52 C16 C17 C21 C20 60.000 10.0 3 -F7J sp2_sp3_14 C9 C8 C11 C15 -90.000 10.0 6 +F7J sp2_sp2_1 C4 C3 N3 C22 180.000 5.0 2 +F7J sp2_sp2_2 O2 C22 N3 C3 0.000 5.0 2 +F7J sp3_sp3_1 C17 C18 C19 C20 -60.000 10.0 3 +F7J sp3_sp3_2 C16 C17 C18 C19 -60.000 10.0 3 +F7J sp2_sp3_1 O1 C16 C17 C21 -60.000 20.0 6 +F7J const_0 C24 C25 C26 C27 0.000 0.0 1 +F7J const_1 C25 C26 C27 C29 180.000 0.0 1 +F7J sp2_sp3_2 C3 C2 C1 H3 150.000 20.0 6 +F7J const_2 C1 C2 C3 N3 0.000 0.0 1 +F7J sp2_sp3_3 C6 N1 C10 H9 150.000 20.0 6 +F7J const_3 N3 C3 C4 C5 180.000 0.0 1 +F7J const_4 C3 C4 C5 C6 0.000 0.0 1 +F7J sp3_sp3_3 C8 C11 C12 C13 180.000 10.0 3 +F7J sp3_sp3_4 C8 C11 C15 C14 180.000 10.0 3 +F7J sp3_sp3_5 N2 C14 C15 C11 -60.000 10.0 3 +F7J sp2_sp2_3 O2 C22 C23 C28 0.000 5.0 2 +F7J const_5 C22 C23 C24 C25 180.000 0.0 1 +F7J const_6 C22 C23 C28 C27 180.000 0.0 1 +F7J const_7 C23 C24 C25 C26 0.000 0.0 1 +F7J sp2_sp2_4 O1 C16 N2 C14 0.000 5.0 2 +F7J sp2_sp3_4 C16 N2 C14 C15 180.000 20.0 6 +F7J sp2_sp3_5 C16 N2 C13 C12 180.000 20.0 6 +F7J const_8 C29 C27 C28 C23 180.000 0.0 1 +F7J const_9 C1 C2 C7 C6 180.000 0.0 1 +F7J const_10 C5 C6 C7 C8 180.000 0.0 1 +F7J const_11 C6 C7 C8 C9 0.000 0.0 1 +F7J const_12 C4 C5 C6 N1 180.000 0.0 1 +F7J const_13 C5 C6 N1 C10 0.000 0.0 1 +F7J const_14 C8 C9 N1 C10 180.000 0.0 1 +F7J const_15 C7 C8 C9 N1 0.000 0.0 1 +F7J sp3_sp3_6 C11 C12 C13 N2 60.000 10.0 3 +F7J sp3_sp3_7 C18 C19 C20 C21 180.000 10.0 3 +F7J sp3_sp3_8 C19 C20 C21 C17 60.000 10.0 3 +F7J sp3_sp3_9 C16 C17 C21 C20 60.000 10.0 3 +F7J sp2_sp3_6 C9 C8 C11 C15 -90.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -360,76 +434,119 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -F7J chir_1 C11 C8 C15 C12 both -F7J chir_2 C17 C16 C21 C18 both +F7J chir_1 C11 C8 C15 C12 both +F7J chir_2 C17 C16 C21 C18 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -F7J plan-1 C1 0.020 -F7J plan-1 C10 0.020 -F7J plan-1 C11 0.020 -F7J plan-1 C2 0.020 -F7J plan-1 C3 0.020 -F7J plan-1 C4 0.020 -F7J plan-1 C5 0.020 -F7J plan-1 C6 0.020 -F7J plan-1 C7 0.020 -F7J plan-1 C8 0.020 -F7J plan-1 C9 0.020 -F7J plan-1 H4 0.020 -F7J plan-1 H5 0.020 -F7J plan-1 H6 0.020 -F7J plan-1 N1 0.020 -F7J plan-1 N3 0.020 -F7J plan-2 C22 0.020 -F7J plan-2 C23 0.020 -F7J plan-2 C24 0.020 -F7J plan-2 C25 0.020 -F7J plan-2 C26 0.020 -F7J plan-2 C27 0.020 -F7J plan-2 C28 0.020 -F7J plan-2 C29 0.020 -F7J plan-2 H29 0.020 -F7J plan-2 H30 0.020 -F7J plan-2 H31 0.020 -F7J plan-2 H32 0.020 -F7J plan-3 C22 0.020 -F7J plan-3 C3 0.020 -F7J plan-3 H28 0.020 -F7J plan-3 N3 0.020 -F7J plan-4 C13 0.020 -F7J plan-4 C14 0.020 -F7J plan-4 C16 0.020 -F7J plan-4 N2 0.020 -F7J plan-5 C16 0.020 -F7J plan-5 C17 0.020 -F7J plan-5 N2 0.020 -F7J plan-5 O1 0.020 -F7J plan-6 C22 0.020 -F7J plan-6 C23 0.020 -F7J plan-6 N3 0.020 -F7J plan-6 O2 0.020 +F7J plan-1 C22 0.020 +F7J plan-1 C23 0.020 +F7J plan-1 C24 0.020 +F7J plan-1 C25 0.020 +F7J plan-1 C26 0.020 +F7J plan-1 C27 0.020 +F7J plan-1 C28 0.020 +F7J plan-1 C29 0.020 +F7J plan-1 H29 0.020 +F7J plan-1 H30 0.020 +F7J plan-1 H31 0.020 +F7J plan-1 H32 0.020 +F7J plan-2 C1 0.020 +F7J plan-2 C2 0.020 +F7J plan-2 C3 0.020 +F7J plan-2 C4 0.020 +F7J plan-2 C5 0.020 +F7J plan-2 C6 0.020 +F7J plan-2 C7 0.020 +F7J plan-2 C8 0.020 +F7J plan-2 H4 0.020 +F7J plan-2 H5 0.020 +F7J plan-2 N1 0.020 +F7J plan-2 N3 0.020 +F7J plan-3 C10 0.020 +F7J plan-3 C11 0.020 +F7J plan-3 C2 0.020 +F7J plan-3 C5 0.020 +F7J plan-3 C6 0.020 +F7J plan-3 C7 0.020 +F7J plan-3 C8 0.020 +F7J plan-3 C9 0.020 +F7J plan-3 H6 0.020 +F7J plan-3 N1 0.020 +F7J plan-4 C22 0.020 +F7J plan-4 C3 0.020 +F7J plan-4 H28 0.020 +F7J plan-4 N3 0.020 +F7J plan-5 C13 0.020 +F7J plan-5 C14 0.020 +F7J plan-5 C16 0.020 +F7J plan-5 N2 0.020 +F7J plan-6 C16 0.020 +F7J plan-6 C17 0.020 +F7J plan-6 N2 0.020 +F7J plan-6 O1 0.020 +F7J plan-7 C22 0.020 +F7J plan-7 C23 0.020 +F7J plan-7 N3 0.020 +F7J plan-7 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +F7J ring-1 C20 NO +F7J ring-1 C21 NO +F7J ring-1 C18 NO +F7J ring-1 C19 NO +F7J ring-1 C17 NO +F7J ring-2 C26 YES +F7J ring-2 C23 YES +F7J ring-2 C24 YES +F7J ring-2 C25 YES +F7J ring-2 C27 YES +F7J ring-2 C28 YES +F7J ring-3 C4 YES +F7J ring-3 C7 YES +F7J ring-3 C6 YES +F7J ring-3 C2 YES +F7J ring-3 C3 YES +F7J ring-3 C5 YES +F7J ring-4 C7 YES +F7J ring-4 C6 YES +F7J ring-4 C9 YES +F7J ring-4 C8 YES +F7J ring-4 N1 YES +F7J ring-5 N2 NO +F7J ring-5 C13 NO +F7J ring-5 C11 NO +F7J ring-5 C12 NO +F7J ring-5 C14 NO +F7J ring-5 C15 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -F7J SMILES ACDLabs 12.01 N(C(c1cccc(c1)C#N)=O)c5ccc2c(c(cn2C)C4CCN(C(C3CCCC3)=O)CC4)c5C -F7J InChI InChI 1.03 InChI=1S/C29H32N4O2/c1-19-25(31-28(34)23-9-5-6-20(16-23)17-30)10-11-26-27(19)24(18-32(26)2)21-12-14-33(15-13-21)29(35)22-7-3-4-8-22/h5-6,9-11,16,18,21-22H,3-4,7-8,12-15H2,1-2H3,(H,31,34) -F7J InChIKey InChI 1.03 HQKLWNNRWVVUSC-UHFFFAOYSA-N -F7J SMILES_CANONICAL CACTVS 3.385 Cn1cc(C2CCN(CC2)C(=O)C3CCCC3)c4c(C)c(NC(=O)c5cccc(c5)C#N)ccc14 -F7J SMILES CACTVS 3.385 Cn1cc(C2CCN(CC2)C(=O)C3CCCC3)c4c(C)c(NC(=O)c5cccc(c5)C#N)ccc14 -F7J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1c(ccc2c1c(cn2C)C3CCN(CC3)C(=O)C4CCCC4)NC(=O)c5cccc(c5)C#N -F7J SMILES "OpenEye OEToolkits" 2.0.6 Cc1c(ccc2c1c(cn2C)C3CCN(CC3)C(=O)C4CCCC4)NC(=O)c5cccc(c5)C#N +F7J SMILES ACDLabs 12.01 "N(C(c1cccc(c1)C#N)=O)c5ccc2c(c(cn2C)C4CCN(C(C3CCCC3)=O)CC4)c5C" +F7J InChI InChI 1.03 "InChI=1S/C29H32N4O2/c1-19-25(31-28(34)23-9-5-6-20(16-23)17-30)10-11-26-27(19)24(18-32(26)2)21-12-14-33(15-13-21)29(35)22-7-3-4-8-22/h5-6,9-11,16,18,21-22H,3-4,7-8,12-15H2,1-2H3,(H,31,34)" +F7J InChIKey InChI 1.03 HQKLWNNRWVVUSC-UHFFFAOYSA-N +F7J SMILES_CANONICAL CACTVS 3.385 "Cn1cc(C2CCN(CC2)C(=O)C3CCCC3)c4c(C)c(NC(=O)c5cccc(c5)C#N)ccc14" +F7J SMILES CACTVS 3.385 "Cn1cc(C2CCN(CC2)C(=O)C3CCCC3)c4c(C)c(NC(=O)c5cccc(c5)C#N)ccc14" +F7J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(ccc2c1c(cn2C)C3CCN(CC3)C(=O)C4CCCC4)NC(=O)c5cccc(c5)C#N" +F7J SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(ccc2c1c(cn2C)C3CCN(CC3)C(=O)C4CCCC4)NC(=O)c5cccc(c5)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -F7J acedrg 243 "dictionary generator" -F7J acedrg_database 11 "data source" -F7J rdkit 2017.03.2 "Chemoinformatics tool" -F7J refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +F7J acedrg 326 "dictionary generator" +F7J acedrg_database 12 "data source" +F7J rdkit 2023.03.3 "Chemoinformatics tool" +F7J servalcat 0.4.120 'optimization tool' diff --git a/f/F7M.cif b/f/F7M.cif index fd11fd2ee..e21bfc226 100644 --- a/f/F7M.cif +++ b/f/F7M.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,165 +7,238 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -F7M F7M 4-cyano-N-{3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methyl-1H-indol-5-yl}pyridine-2-carboxamide NON-POLYMER 66 35 . -# +F7M F7M "4-cyano-N-{3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methyl-1H-indol-5-yl}pyridine-2-carboxamide" NON-POLYMER 66 35 . + data_comp_F7M -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -F7M C11 C CR15 0 -7.949 32.408 -1.416 -F7M C10 C CH1 0 -7.861 32.342 -3.990 -F7M C6 C CR56 0 -8.439 30.407 -2.305 -F7M C7 C CR5 0 -8.061 31.762 -2.618 -F7M C9 C CR16 0 -8.705 29.270 -3.084 -F7M C2 C C 0 -6.967 35.819 -6.084 -F7M C1 C CH1 0 -5.907 36.239 -7.089 -F7M O3 O O 0 -7.695 36.688 -5.606 -F7M C4 C C 0 -10.502 26.320 -3.392 -F7M O5 O O 0 -11.599 26.815 -3.141 -F7M C8 C CR56 0 -8.525 30.309 -0.895 -F7M N12 N NT 0 -8.224 31.537 -0.366 -F7M C13 C CR16 0 -8.868 29.116 -0.257 -F7M C14 C CR6 0 -9.044 28.099 -2.440 -F7M C15 C CH2 0 -8.842 33.459 -4.286 -F7M C16 C CH2 0 -6.441 32.837 -4.230 -F7M C17 C CR16 0 -9.124 28.016 -1.043 -F7M N18 N NH1 0 -9.311 26.947 -3.215 -F7M C19 C CH2 0 -8.637 34.012 -5.684 -F7M C20 C CH2 0 -6.283 33.418 -5.626 -F7M N21 N NR6 0 -7.258 34.494 -5.860 -F7M C22 C CR6 0 -10.398 24.923 -3.949 -F7M N23 N NRD6 0 -9.411 24.673 -4.826 -F7M C24 C CR16 0 -9.316 23.432 -5.325 -F7M C25 C CR16 0 -10.178 22.394 -4.994 -F7M C26 C CR6 0 -11.193 22.660 -4.094 -F7M C27 C CR16 0 -11.309 23.945 -3.561 -F7M C28 C CSP 0 -12.122 21.624 -3.707 -F7M N29 N NSP 0 -12.888 20.799 -3.476 -F7M C30 C CH2 0 -4.512 36.401 -6.484 -F7M C31 C CH2 0 -3.535 36.964 -7.516 -F7M C32 C CH2 0 -3.493 36.110 -8.775 -F7M C33 C CH2 0 -4.879 35.901 -9.361 -F7M C34 C CH2 0 -5.845 35.335 -8.323 -F7M C35 C CH3 0 -8.196 31.880 1.059 -F7M H1 H H 0 -7.709 33.340 -1.298 -F7M H2 H H 0 -8.032 31.622 -4.636 -F7M H3 H H 0 -8.653 29.312 -4.032 -F7M H4 H H 0 -6.168 37.132 -7.417 -F7M H5 H H 0 -8.920 29.067 0.674 -F7M H6 H H 0 -9.749 33.119 -4.206 -F7M H7 H H 0 -8.722 34.173 -3.638 -F7M H8 H H 0 -5.821 32.097 -4.120 -F7M H9 H H 0 -6.225 33.520 -3.573 -F7M H10 H H 0 -9.356 27.203 -0.638 -F7M H11 H H 0 -8.625 26.600 -3.639 -F7M H12 H H 0 -9.273 34.735 -5.841 -F7M H13 H H 0 -8.817 33.307 -6.335 -F7M H14 H H 0 -6.415 32.711 -6.285 -F7M H15 H H 0 -5.377 33.760 -5.728 -F7M H16 H H 0 -8.617 23.255 -5.943 -F7M H17 H H 0 -10.069 21.537 -5.374 -F7M H18 H H 0 -11.997 24.145 -2.944 -F7M H19 H H 0 -4.557 37.007 -5.715 -F7M H20 H H 0 -4.182 35.537 -6.169 -F7M H21 H H 0 -2.636 37.007 -7.122 -F7M H22 H H 0 -3.806 37.879 -7.753 -F7M H23 H H 0 -3.096 35.239 -8.562 -F7M H24 H H 0 -2.922 36.547 -9.443 -F7M H25 H H 0 -4.821 35.282 -10.123 -F7M H26 H H 0 -5.225 36.759 -9.694 -F7M H27 H H 0 -6.739 35.257 -8.716 -F7M H28 H H 0 -5.547 34.441 -8.063 -F7M H29 H H 0 -8.901 31.404 1.520 -F7M H30 H H 0 -8.329 32.833 1.164 -F7M H31 H H 0 -7.339 31.631 1.434 +F7M C11 C1 C CR15 0 -7.625 32.300 -1.655 +F7M C10 C2 C CH1 0 -7.579 32.029 -4.220 +F7M C6 C3 C CR56 0 -8.515 30.382 -2.385 +F7M C7 C4 C CR5 0 -7.875 31.602 -2.803 +F7M C9 C5 C CR16 0 -9.012 29.262 -3.071 +F7M C2 C6 C C 0 -6.606 35.474 -6.253 +F7M C1 C7 C CH1 0 -5.526 36.140 -7.105 +F7M O3 O1 O O 0 -7.414 36.275 -5.755 +F7M C4 C8 C C 0 -11.073 26.208 -2.724 +F7M O5 O2 O O 0 -11.890 26.373 -1.825 +F7M C8 C9 C CR56 0 -8.597 30.417 -0.976 +F7M N12 N1 N NH0 0 -8.042 31.600 -0.551 +F7M C13 C10 C CR16 0 -9.164 29.377 -0.251 +F7M C14 C11 C CR6 0 -9.616 28.249 -2.348 +F7M C15 C12 C CH2 0 -8.582 33.088 -4.713 +F7M C16 C13 C CH2 0 -6.128 32.513 -4.418 +F7M C17 C14 C CR16 0 -9.652 28.303 -0.947 +F7M N18 N2 N NH1 0 -10.103 27.107 -3.050 +F7M C19 C15 C CH2 0 -8.237 33.615 -6.103 +F7M C20 C16 C CH2 0 -5.879 33.069 -5.818 +F7M N21 N3 N NH0 0 -6.851 34.146 -6.136 +F7M C22 C17 C CR6 0 -11.051 24.914 -3.505 +F7M N23 N4 N N20 0 -10.017 24.693 -4.329 +F7M C24 C18 C CR16 0 -9.998 23.545 -5.020 +F7M C25 C19 C CR16 0 -10.986 22.582 -4.949 +F7M C26 C20 C CR6 0 -12.061 22.822 -4.100 +F7M C27 C21 C CR16 0 -12.093 24.005 -3.373 +F7M C28 C22 C CSP 0 -13.133 21.860 -3.974 +F7M N29 N5 N NSP 0 -13.983 21.103 -3.873 +F7M C30 C23 C CH2 0 -4.191 36.297 -6.350 +F7M C31 C24 C CH2 0 -3.126 37.022 -7.181 +F7M C32 C25 C CH2 0 -2.941 36.410 -8.579 +F7M C33 C26 C CH2 0 -4.259 36.209 -9.325 +F7M C34 C27 C CH2 0 -5.310 35.477 -8.481 +F7M C35 C28 C CH3 0 -7.922 32.050 0.828 +F7M H1 H1 H H 0 -7.205 33.156 -1.623 +F7M H2 H2 H H 0 -7.697 31.232 -4.787 +F7M H3 H3 H H 0 -8.981 29.223 -4.007 +F7M H4 H4 H H 0 -5.853 37.056 -7.287 +F7M H5 H5 H H 0 -9.220 29.407 0.685 +F7M H6 H6 H H 0 -9.482 32.691 -4.733 +F7M H7 H7 H H 0 -8.595 33.838 -4.077 +F7M H8 H8 H H 0 -5.929 33.214 -3.757 +F7M H9 H9 H H 0 -5.514 31.761 -4.256 +F7M H10 H10 H H 0 -10.042 27.594 -0.471 +F7M H11 H11 H H 0 -9.713 26.950 -3.819 +F7M H12 H12 H H 0 -8.330 32.888 -6.761 +F7M H13 H13 H H 0 -8.876 34.322 -6.348 +F7M H14 H14 H H 0 -4.963 33.421 -5.863 +F7M H15 H15 H H 0 -5.956 32.343 -6.479 +F7M H16 H16 H H 0 -9.259 23.389 -5.600 +F7M H17 H17 H H 0 -10.928 21.792 -5.460 +F7M H18 H18 H H 0 -12.813 24.180 -2.795 +F7M H19 H19 H H 0 -3.849 35.413 -6.100 +F7M H20 H20 H H 0 -4.345 36.801 -5.521 +F7M H21 H21 H H 0 -3.379 37.967 -7.275 +F7M H22 H22 H H 0 -2.268 36.989 -6.702 +F7M H23 H23 H H 0 -2.361 36.997 -9.110 +F7M H24 H24 H H 0 -2.488 35.543 -8.491 +F7M H25 H25 H H 0 -4.615 37.086 -9.593 +F7M H26 H26 H H 0 -4.089 35.692 -10.143 +F7M H27 H27 H H 0 -5.025 34.546 -8.355 +F7M H28 H28 H H 0 -6.160 35.464 -8.971 +F7M H29 H29 H H 0 -8.744 31.859 1.306 +F7M H30 H30 H H 0 -7.757 33.005 0.845 +F7M H31 H31 H H 0 -7.186 31.588 1.256 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +F7M C11 C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H){1|H<1>,2|C<3>,2|C<4>} +F7M C10 C[6](C[5a]C[5a,6a]C[5a])(C[6]C[6]HH)2(H){2|C<3>,2|N<3>,5|H<1>} +F7M C6 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C[6])(C[6a]C[6a]H){1|C<3>,1|N<3>,3|C<4>,3|H<1>} +F7M C7 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2H){2|C<3>,3|C<4>,5|H<1>} +F7M C9 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]N)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +F7M C2 C(C[6]C[6]2H)(N[6]C[6]2)(O) +F7M C1 C[6](C[6]C[6]HH)2(CN[6]O)(H){1|C<4>,4|H<1>} +F7M O3 O(CC[6]N[6]) +F7M C4 C(C[6a]C[6a]N[6a])(NC[6a]H)(O) +F7M O5 O(CC[6a]N) +F7M C8 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>} +F7M N12 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>} +F7M C13 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,1|N<3>,3|C<3>} +F7M C14 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(NCH){1|H<1>,2|C<3>} +F7M C15 C[6](C[6]C[5a]C[6]H)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>,3|C<3>} +F7M C16 C[6](C[6]C[5a]C[6]H)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>,3|C<3>} +F7M C17 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +F7M N18 N(C[6a]C[6a]2)(CC[6a]O)(H) +F7M C19 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,3|H<1>} +F7M C20 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,3|H<1>} +F7M N21 N[6](C[6]C[6]HH)2(CC[6]O){1|C<4>,4|H<1>} +F7M C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNO){1|C<2>,1|C<3>,1|H<1>} +F7M N23 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +F7M C24 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<2>,2|C<3>} +F7M C25 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +F7M C26 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|H<1>,1|N<2>} +F7M C27 C[6a](C[6a]C[6a]C)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +F7M C28 C(C[6a]C[6a]2)(N) +F7M N29 N(CC[6a]) +F7M C30 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>} +F7M C31 C[6](C[6]C[6]HH)2(H)2{1|C<3>,1|C<4>,3|H<1>} +F7M C32 C[6](C[6]C[6]HH)2(H)2{1|C<4>,4|H<1>} +F7M C33 C[6](C[6]C[6]HH)2(H)2{1|C<3>,1|C<4>,3|H<1>} +F7M C34 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>} +F7M C35 C(N[5a]C[5a,6a]C[5a])(H)3 +F7M H1 H(C[5a]C[5a]N[5a]) +F7M H2 H(C[6]C[5a]C[6]2) +F7M H3 H(C[6a]C[5a,6a]C[6a]) +F7M H4 H(C[6]C[6]2C) +F7M H5 H(C[6a]C[5a,6a]C[6a]) +F7M H6 H(C[6]C[6]2H) +F7M H7 H(C[6]C[6]2H) +F7M H8 H(C[6]C[6]2H) +F7M H9 H(C[6]C[6]2H) +F7M H10 H(C[6a]C[6a]2) +F7M H11 H(NC[6a]C) +F7M H12 H(C[6]C[6]N[6]H) +F7M H13 H(C[6]C[6]N[6]H) +F7M H14 H(C[6]C[6]N[6]H) +F7M H15 H(C[6]C[6]N[6]H) +F7M H16 H(C[6a]C[6a]N[6a]) +F7M H17 H(C[6a]C[6a]2) +F7M H18 H(C[6a]C[6a]2) +F7M H19 H(C[6]C[6]2H) +F7M H20 H(C[6]C[6]2H) +F7M H21 H(C[6]C[6]2H) +F7M H22 H(C[6]C[6]2H) +F7M H23 H(C[6]C[6]2H) +F7M H24 H(C[6]C[6]2H) +F7M H25 H(C[6]C[6]2H) +F7M H26 H(C[6]C[6]2H) +F7M H27 H(C[6]C[6]2H) +F7M H28 H(C[6]C[6]2H) +F7M H29 H(CN[5a]HH) +F7M H30 H(CN[5a]HH) +F7M H31 H(CN[5a]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -F7M C33 C34 SINGLE n 1.526 0.0100 1.526 0.0100 -F7M C32 C33 SINGLE n 1.516 0.0117 1.516 0.0117 -F7M C1 C34 SINGLE n 1.522 0.0200 1.522 0.0200 -F7M C31 C32 SINGLE n 1.516 0.0136 1.516 0.0136 -F7M C2 O3 DOUBLE n 1.229 0.0108 1.229 0.0108 -F7M C2 C1 SINGLE n 1.511 0.0120 1.511 0.0120 -F7M C1 C30 SINGLE n 1.522 0.0200 1.522 0.0200 -F7M C2 N21 SINGLE n 1.351 0.0174 1.351 0.0174 -F7M C19 N21 SINGLE n 1.465 0.0100 1.465 0.0100 -F7M C15 C19 SINGLE n 1.517 0.0100 1.517 0.0100 -F7M C20 N21 SINGLE n 1.465 0.0100 1.465 0.0100 -F7M C30 C31 SINGLE n 1.526 0.0100 1.526 0.0100 -F7M C16 C20 SINGLE n 1.517 0.0100 1.517 0.0100 -F7M C10 C15 SINGLE n 1.515 0.0200 1.515 0.0200 -F7M C24 C25 SINGLE y 1.386 0.0100 1.386 0.0100 -F7M N23 C24 DOUBLE y 1.337 0.0100 1.337 0.0100 -F7M C25 C26 DOUBLE y 1.377 0.0151 1.377 0.0151 -F7M C10 C16 SINGLE n 1.515 0.0200 1.515 0.0200 -F7M C10 C7 SINGLE n 1.503 0.0100 1.503 0.0100 -F7M C22 N23 SINGLE y 1.338 0.0100 1.338 0.0100 -F7M C26 C28 SINGLE n 1.444 0.0100 1.444 0.0100 -F7M C26 C27 SINGLE y 1.393 0.0100 1.393 0.0100 -F7M C22 C27 DOUBLE y 1.387 0.0100 1.387 0.0100 -F7M C4 C22 SINGLE n 1.504 0.0100 1.504 0.0100 -F7M C28 N29 TRIPLE n 1.149 0.0200 1.149 0.0200 -F7M C6 C7 SINGLE y 1.439 0.0100 1.439 0.0100 -F7M C11 C7 DOUBLE y 1.368 0.0100 1.368 0.0100 -F7M C6 C9 DOUBLE y 1.400 0.0100 1.400 0.0100 -F7M C9 C14 SINGLE y 1.374 0.0100 1.374 0.0100 -F7M C4 N18 SINGLE n 1.352 0.0123 1.352 0.0123 -F7M C4 O5 DOUBLE n 1.228 0.0106 1.228 0.0106 -F7M C14 N18 SINGLE n 1.413 0.0145 1.413 0.0145 -F7M C6 C8 SINGLE y 1.414 0.0100 1.414 0.0100 -F7M C14 C17 DOUBLE y 1.395 0.0130 1.395 0.0130 -F7M C11 N12 SINGLE y 1.393 0.0183 1.393 0.0183 -F7M C8 N12 SINGLE y 1.373 0.0128 1.373 0.0128 -F7M C8 C13 DOUBLE y 1.392 0.0100 1.392 0.0100 -F7M N12 C35 SINGLE n 1.466 0.0103 1.466 0.0103 -F7M C13 C17 SINGLE y 1.372 0.0100 1.372 0.0100 -F7M C11 H1 SINGLE n 1.082 0.0130 0.970 0.0200 -F7M C10 H2 SINGLE n 1.089 0.0100 0.983 0.0100 -F7M C9 H3 SINGLE n 1.082 0.0130 0.950 0.0200 -F7M C1 H4 SINGLE n 1.089 0.0100 0.986 0.0149 -F7M C13 H5 SINGLE n 1.082 0.0130 0.934 0.0100 -F7M C15 H6 SINGLE n 1.089 0.0100 0.972 0.0114 -F7M C15 H7 SINGLE n 1.089 0.0100 0.972 0.0114 -F7M C16 H8 SINGLE n 1.089 0.0100 0.972 0.0114 -F7M C16 H9 SINGLE n 1.089 0.0100 0.972 0.0114 -F7M C17 H10 SINGLE n 1.082 0.0130 0.937 0.0200 -F7M N18 H11 SINGLE n 1.016 0.0100 0.876 0.0200 -F7M C19 H12 SINGLE n 1.089 0.0100 0.976 0.0118 -F7M C19 H13 SINGLE n 1.089 0.0100 0.976 0.0118 -F7M C20 H14 SINGLE n 1.089 0.0100 0.976 0.0118 -F7M C20 H15 SINGLE n 1.089 0.0100 0.976 0.0118 -F7M C24 H16 SINGLE n 1.082 0.0130 0.949 0.0100 -F7M C25 H17 SINGLE n 1.082 0.0130 0.943 0.0166 -F7M C27 H18 SINGLE n 1.082 0.0130 0.946 0.0152 -F7M C30 H19 SINGLE n 1.089 0.0100 0.980 0.0157 -F7M C30 H20 SINGLE n 1.089 0.0100 0.980 0.0157 -F7M C31 H21 SINGLE n 1.089 0.0100 0.983 0.0149 -F7M C31 H22 SINGLE n 1.089 0.0100 0.983 0.0149 -F7M C32 H23 SINGLE n 1.089 0.0100 0.981 0.0138 -F7M C32 H24 SINGLE n 1.089 0.0100 0.981 0.0138 -F7M C33 H25 SINGLE n 1.089 0.0100 0.983 0.0149 -F7M C33 H26 SINGLE n 1.089 0.0100 0.983 0.0149 -F7M C34 H27 SINGLE n 1.089 0.0100 0.980 0.0157 -F7M C34 H28 SINGLE n 1.089 0.0100 0.980 0.0157 -F7M C35 H29 SINGLE n 1.089 0.0100 0.968 0.0155 -F7M C35 H30 SINGLE n 1.089 0.0100 0.968 0.0155 -F7M C35 H31 SINGLE n 1.089 0.0100 0.968 0.0155 +F7M C33 C34 SINGLE n 1.526 0.0103 1.526 0.0103 +F7M C32 C33 SINGLE n 1.516 0.0145 1.516 0.0145 +F7M C1 C34 SINGLE n 1.526 0.0128 1.526 0.0128 +F7M C31 C32 SINGLE n 1.515 0.0198 1.515 0.0198 +F7M C2 O3 DOUBLE n 1.239 0.0104 1.239 0.0104 +F7M C2 C1 SINGLE n 1.517 0.0100 1.517 0.0100 +F7M C1 C30 SINGLE n 1.526 0.0128 1.526 0.0128 +F7M C2 N21 SINGLE n 1.340 0.0100 1.340 0.0100 +F7M C19 N21 SINGLE n 1.470 0.0109 1.470 0.0109 +F7M C15 C19 SINGLE n 1.520 0.0100 1.520 0.0100 +F7M C20 N21 SINGLE n 1.470 0.0109 1.470 0.0109 +F7M C30 C31 SINGLE n 1.526 0.0103 1.526 0.0103 +F7M C16 C20 SINGLE n 1.520 0.0100 1.520 0.0100 +F7M C10 C15 SINGLE n 1.530 0.0117 1.530 0.0117 +F7M C24 C25 SINGLE y 1.382 0.0100 1.382 0.0100 +F7M N23 C24 DOUBLE y 1.338 0.0106 1.338 0.0106 +F7M C25 C26 DOUBLE y 1.393 0.0100 1.393 0.0100 +F7M C10 C16 SINGLE n 1.530 0.0117 1.530 0.0117 +F7M C10 C7 SINGLE n 1.505 0.0100 1.505 0.0100 +F7M C22 N23 SINGLE y 1.338 0.0100 1.338 0.0100 +F7M C26 C28 SINGLE n 1.445 0.0100 1.445 0.0100 +F7M C26 C27 SINGLE y 1.390 0.0100 1.390 0.0100 +F7M C22 C27 DOUBLE y 1.385 0.0100 1.385 0.0100 +F7M C4 C22 SINGLE n 1.504 0.0100 1.504 0.0100 +F7M C28 N29 TRIPLE n 1.143 0.0104 1.143 0.0104 +F7M C6 C7 SINGLE y 1.436 0.0100 1.436 0.0100 +F7M C11 C7 DOUBLE y 1.362 0.0115 1.362 0.0115 +F7M C6 C9 DOUBLE y 1.401 0.0100 1.401 0.0100 +F7M C9 C14 SINGLE y 1.378 0.0100 1.378 0.0100 +F7M C4 N18 SINGLE n 1.350 0.0115 1.350 0.0115 +F7M C4 O5 DOUBLE n 1.224 0.0100 1.224 0.0100 +F7M C14 N18 SINGLE n 1.415 0.0110 1.415 0.0110 +F7M C6 C8 SINGLE y 1.412 0.0100 1.412 0.0100 +F7M C14 C17 DOUBLE y 1.397 0.0132 1.397 0.0132 +F7M C11 N12 SINGLE y 1.374 0.0106 1.374 0.0106 +F7M C8 N12 SINGLE y 1.373 0.0100 1.373 0.0100 +F7M C8 C13 DOUBLE y 1.389 0.0100 1.389 0.0100 +F7M N12 C35 SINGLE n 1.454 0.0100 1.454 0.0100 +F7M C13 C17 SINGLE y 1.372 0.0100 1.372 0.0100 +F7M C11 H1 SINGLE n 1.085 0.0150 0.954 0.0200 +F7M C10 H2 SINGLE n 1.092 0.0100 0.985 0.0100 +F7M C9 H3 SINGLE n 1.085 0.0150 0.937 0.0200 +F7M C1 H4 SINGLE n 1.092 0.0100 0.987 0.0167 +F7M C13 H5 SINGLE n 1.085 0.0150 0.938 0.0125 +F7M C15 H6 SINGLE n 1.092 0.0100 0.984 0.0100 +F7M C15 H7 SINGLE n 1.092 0.0100 0.984 0.0100 +F7M C16 H8 SINGLE n 1.092 0.0100 0.984 0.0100 +F7M C16 H9 SINGLE n 1.092 0.0100 0.984 0.0100 +F7M C17 H10 SINGLE n 1.085 0.0150 0.941 0.0200 +F7M N18 H11 SINGLE n 1.013 0.0120 0.873 0.0200 +F7M C19 H12 SINGLE n 1.092 0.0100 0.984 0.0107 +F7M C19 H13 SINGLE n 1.092 0.0100 0.984 0.0107 +F7M C20 H14 SINGLE n 1.092 0.0100 0.984 0.0107 +F7M C20 H15 SINGLE n 1.092 0.0100 0.984 0.0107 +F7M C24 H16 SINGLE n 1.085 0.0150 0.952 0.0100 +F7M C25 H17 SINGLE n 1.085 0.0150 0.942 0.0173 +F7M C27 H18 SINGLE n 1.085 0.0150 0.941 0.0200 +F7M C30 H19 SINGLE n 1.092 0.0100 0.982 0.0158 +F7M C30 H20 SINGLE n 1.092 0.0100 0.982 0.0158 +F7M C31 H21 SINGLE n 1.092 0.0100 0.983 0.0135 +F7M C31 H22 SINGLE n 1.092 0.0100 0.983 0.0135 +F7M C32 H23 SINGLE n 1.092 0.0100 0.982 0.0143 +F7M C32 H24 SINGLE n 1.092 0.0100 0.982 0.0143 +F7M C33 H25 SINGLE n 1.092 0.0100 0.983 0.0135 +F7M C33 H26 SINGLE n 1.092 0.0100 0.983 0.0135 +F7M C34 H27 SINGLE n 1.092 0.0100 0.982 0.0158 +F7M C34 H28 SINGLE n 1.092 0.0100 0.982 0.0158 +F7M C35 H29 SINGLE n 1.092 0.0100 0.969 0.0168 +F7M C35 H30 SINGLE n 1.092 0.0100 0.969 0.0168 +F7M C35 H31 SINGLE n 1.092 0.0100 0.969 0.0168 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -174,134 +246,135 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -F7M C7 C11 N12 110.531 1.50 -F7M C7 C11 H1 125.478 2.13 -F7M N12 C11 H1 123.992 1.74 -F7M C15 C10 C16 110.119 1.94 -F7M C15 C10 C7 112.379 1.50 -F7M C15 C10 H2 107.498 1.50 -F7M C16 C10 C7 112.379 1.50 -F7M C16 C10 H2 107.498 1.50 -F7M C7 C10 H2 107.266 1.50 -F7M C7 C6 C9 133.664 1.50 -F7M C7 C6 C8 106.992 1.50 -F7M C9 C6 C8 119.344 1.50 -F7M C10 C7 C6 126.772 1.50 -F7M C10 C7 C11 127.735 2.10 -F7M C6 C7 C11 105.493 1.50 -F7M C6 C9 C14 118.181 1.50 -F7M C6 C9 H3 120.554 1.50 -F7M C14 C9 H3 121.264 1.50 -F7M O3 C2 C1 120.677 1.71 -F7M O3 C2 N21 120.054 1.63 -F7M C1 C2 N21 119.269 1.50 -F7M C34 C1 C2 110.889 1.92 -F7M C34 C1 C30 110.554 1.50 -F7M C34 C1 H4 107.687 1.74 -F7M C2 C1 C30 110.889 1.92 -F7M C2 C1 H4 107.887 1.67 -F7M C30 C1 H4 107.687 1.74 -F7M C22 C4 N18 113.799 1.50 -F7M C22 C4 O5 121.024 1.50 -F7M N18 C4 O5 125.177 1.50 -F7M C6 C8 N12 108.293 1.50 -F7M C6 C8 C13 122.288 1.50 -F7M N12 C8 C13 129.419 2.18 -F7M C11 N12 C8 108.355 1.50 -F7M C11 N12 C35 123.896 2.52 -F7M C8 N12 C35 125.484 1.50 -F7M C8 C13 C17 117.805 1.50 -F7M C8 C13 H5 121.044 1.50 -F7M C17 C13 H5 121.151 1.50 -F7M C9 C14 N18 119.075 2.92 -F7M C9 C14 C17 121.901 2.27 -F7M N18 C14 C17 119.023 3.00 -F7M C19 C15 C10 111.509 1.50 -F7M C19 C15 H6 109.157 1.50 -F7M C19 C15 H7 109.157 1.50 -F7M C10 C15 H6 109.230 1.50 -F7M C10 C15 H7 109.230 1.50 -F7M H6 C15 H7 108.430 1.50 -F7M C20 C16 C10 111.509 1.50 -F7M C20 C16 H8 109.157 1.50 -F7M C20 C16 H9 109.157 1.50 -F7M C10 C16 H8 109.230 1.50 -F7M C10 C16 H9 109.230 1.50 -F7M H8 C16 H9 108.430 1.50 -F7M C14 C17 C13 120.481 1.50 -F7M C14 C17 H10 119.900 1.50 -F7M C13 C17 H10 119.619 1.50 -F7M C4 N18 C14 127.219 2.29 -F7M C4 N18 H11 115.932 1.81 -F7M C14 N18 H11 116.849 2.05 -F7M N21 C19 C15 110.373 1.50 -F7M N21 C19 H12 109.536 1.50 -F7M N21 C19 H13 109.536 1.50 -F7M C15 C19 H12 109.284 1.50 -F7M C15 C19 H13 109.284 1.50 -F7M H12 C19 H13 108.159 1.50 -F7M N21 C20 C16 110.373 1.50 -F7M N21 C20 H14 109.536 1.50 -F7M N21 C20 H15 109.536 1.50 -F7M C16 C20 H14 109.284 1.50 -F7M C16 C20 H15 109.284 1.50 -F7M H14 C20 H15 108.159 1.50 -F7M C2 N21 C19 123.577 3.00 -F7M C2 N21 C20 123.577 3.00 -F7M C19 N21 C20 112.847 1.50 -F7M N23 C22 C27 122.260 1.50 -F7M N23 C22 C4 117.558 1.50 -F7M C27 C22 C4 120.182 1.50 -F7M C24 N23 C22 116.943 1.50 -F7M C25 C24 N23 123.837 1.50 -F7M C25 C24 H16 118.286 1.50 -F7M N23 C24 H16 117.877 1.50 -F7M C24 C25 C26 118.165 1.50 -F7M C24 C25 H17 120.580 1.50 -F7M C26 C25 H17 121.255 1.50 -F7M C25 C26 C28 120.411 1.50 -F7M C25 C26 C27 119.466 1.50 -F7M C28 C26 C27 120.123 1.50 -F7M C26 C27 C22 119.329 1.50 -F7M C26 C27 H18 120.167 1.50 -F7M C22 C27 H18 120.503 1.50 -F7M C26 C28 N29 177.968 1.50 -F7M C1 C30 C31 111.433 1.50 -F7M C1 C30 H19 109.320 1.50 -F7M C1 C30 H20 109.320 1.50 -F7M C31 C30 H19 109.267 1.50 -F7M C31 C30 H20 109.267 1.50 -F7M H19 C30 H20 107.919 1.50 -F7M C32 C31 C30 111.360 1.50 -F7M C32 C31 H21 109.386 1.50 -F7M C32 C31 H22 109.386 1.50 -F7M C30 C31 H21 109.388 1.50 -F7M C30 C31 H22 109.388 1.50 -F7M H21 C31 H22 108.036 1.50 -F7M C33 C32 C31 111.038 1.50 -F7M C33 C32 H23 109.386 1.50 -F7M C33 C32 H24 109.386 1.50 -F7M C31 C32 H23 109.386 1.50 -F7M C31 C32 H24 109.386 1.50 -F7M H23 C32 H24 108.036 1.50 -F7M C34 C33 C32 111.360 1.50 -F7M C34 C33 H25 109.388 1.50 -F7M C34 C33 H26 109.388 1.50 -F7M C32 C33 H25 109.386 1.50 -F7M C32 C33 H26 109.386 1.50 -F7M H25 C33 H26 108.036 1.50 -F7M C33 C34 C1 111.433 1.50 -F7M C33 C34 H27 109.267 1.50 -F7M C33 C34 H28 109.267 1.50 -F7M C1 C34 H27 109.320 1.50 -F7M C1 C34 H28 109.320 1.50 -F7M H27 C34 H28 107.919 1.50 -F7M N12 C35 H29 109.479 1.50 -F7M N12 C35 H30 109.479 1.50 -F7M N12 C35 H31 109.479 1.50 -F7M H29 C35 H30 109.427 1.50 -F7M H29 C35 H31 109.427 1.50 -F7M H30 C35 H31 109.427 1.50 +F7M C7 C11 N12 110.533 1.50 +F7M C7 C11 H1 124.737 1.50 +F7M N12 C11 H1 124.730 1.50 +F7M C15 C10 C16 109.713 1.50 +F7M C15 C10 C7 112.729 1.53 +F7M C15 C10 H2 107.756 1.50 +F7M C16 C10 C7 112.729 1.53 +F7M C16 C10 H2 107.756 1.50 +F7M C7 C10 H2 107.353 1.50 +F7M C7 C6 C9 133.402 1.50 +F7M C7 C6 C8 107.238 1.50 +F7M C9 C6 C8 119.359 1.50 +F7M C10 C7 C6 126.081 3.00 +F7M C10 C7 C11 127.922 1.64 +F7M C6 C7 C11 105.998 1.50 +F7M C6 C9 C14 118.149 1.50 +F7M C6 C9 H3 121.003 1.50 +F7M C14 C9 H3 120.848 1.50 +F7M O3 C2 C1 121.014 2.51 +F7M O3 C2 N21 120.459 2.65 +F7M C1 C2 N21 118.528 2.34 +F7M C34 C1 C2 110.157 3.00 +F7M C34 C1 C30 110.343 1.50 +F7M C34 C1 H4 107.830 1.66 +F7M C2 C1 C30 110.157 3.00 +F7M C2 C1 H4 107.869 1.88 +F7M C30 C1 H4 107.830 1.66 +F7M C22 C4 N18 113.958 1.50 +F7M C22 C4 O5 120.979 1.50 +F7M N18 C4 O5 125.063 1.50 +F7M C6 C8 N12 107.811 1.50 +F7M C6 C8 C13 122.235 1.50 +F7M N12 C8 C13 129.954 1.50 +F7M C11 N12 C8 108.419 1.50 +F7M C11 N12 C35 125.941 1.50 +F7M C8 N12 C35 125.639 1.50 +F7M C8 C13 C17 117.906 1.50 +F7M C8 C13 H5 121.075 1.50 +F7M C17 C13 H5 121.019 1.50 +F7M C9 C14 N18 119.529 3.00 +F7M C9 C14 C17 121.015 1.50 +F7M N18 C14 C17 119.455 3.00 +F7M C19 C15 C10 111.120 1.50 +F7M C19 C15 H6 109.364 1.50 +F7M C19 C15 H7 109.364 1.50 +F7M C10 C15 H6 109.185 1.50 +F7M C10 C15 H7 109.185 1.50 +F7M H6 C15 H7 108.149 1.50 +F7M C20 C16 C10 111.120 1.50 +F7M C20 C16 H8 109.364 1.50 +F7M C20 C16 H9 109.364 1.50 +F7M C10 C16 H8 109.185 1.50 +F7M C10 C16 H9 109.185 1.50 +F7M H8 C16 H9 108.149 1.50 +F7M C14 C17 C13 121.335 1.50 +F7M C14 C17 H10 119.112 1.50 +F7M C13 C17 H10 119.553 1.50 +F7M C4 N18 C14 127.061 3.00 +F7M C4 N18 H11 116.082 3.00 +F7M C14 N18 H11 116.857 3.00 +F7M N21 C19 C15 110.432 1.50 +F7M N21 C19 H12 109.399 1.50 +F7M N21 C19 H13 109.399 1.50 +F7M C15 C19 H12 109.434 1.50 +F7M C15 C19 H13 109.434 1.50 +F7M H12 C19 H13 108.220 1.50 +F7M N21 C20 C16 110.432 1.50 +F7M N21 C20 H14 109.399 1.50 +F7M N21 C20 H15 109.399 1.50 +F7M C16 C20 H14 109.434 1.50 +F7M C16 C20 H15 109.434 1.50 +F7M H14 C20 H15 108.220 1.50 +F7M C2 N21 C19 123.602 3.00 +F7M C2 N21 C20 123.602 3.00 +F7M C19 N21 C20 112.797 1.83 +F7M N23 C22 C27 122.341 1.50 +F7M N23 C22 C4 117.599 1.50 +F7M C27 C22 C4 120.059 1.50 +F7M C24 N23 C22 116.952 1.50 +F7M C25 C24 N23 123.869 1.50 +F7M C25 C24 H16 118.290 1.50 +F7M N23 C24 H16 117.842 1.50 +F7M C24 C25 C26 118.075 1.50 +F7M C24 C25 H17 120.572 1.50 +F7M C26 C25 H17 121.353 1.50 +F7M C25 C26 C28 120.435 1.50 +F7M C25 C26 C27 119.478 1.50 +F7M C28 C26 C27 120.087 1.50 +F7M C26 C27 C22 119.285 1.50 +F7M C26 C27 H18 120.168 1.50 +F7M C22 C27 H18 120.547 1.50 +F7M C26 C28 N29 180.000 3.00 +F7M C1 C30 C31 111.468 1.50 +F7M C1 C30 H19 109.549 1.50 +F7M C1 C30 H20 109.549 1.50 +F7M C31 C30 H19 109.268 1.50 +F7M C31 C30 H20 109.268 1.50 +F7M H19 C30 H20 107.916 1.50 +F7M C32 C31 C30 111.387 2.17 +F7M C32 C31 H21 109.360 1.50 +F7M C32 C31 H22 109.360 1.50 +F7M C30 C31 H21 109.341 1.50 +F7M C30 C31 H22 109.341 1.50 +F7M H21 C31 H22 108.037 1.50 +F7M C33 C32 C31 111.147 2.99 +F7M C33 C32 H23 109.360 1.50 +F7M C33 C32 H24 109.360 1.50 +F7M C31 C32 H23 109.360 1.50 +F7M C31 C32 H24 109.360 1.50 +F7M H23 C32 H24 108.037 1.50 +F7M C34 C33 C32 111.387 2.17 +F7M C34 C33 H25 109.341 1.50 +F7M C34 C33 H26 109.341 1.50 +F7M C32 C33 H25 109.360 1.50 +F7M C32 C33 H26 109.360 1.50 +F7M H25 C33 H26 108.037 1.50 +F7M C33 C34 C1 111.468 1.50 +F7M C33 C34 H27 109.268 1.50 +F7M C33 C34 H28 109.268 1.50 +F7M C1 C34 H27 109.549 1.50 +F7M C1 C34 H28 109.549 1.50 +F7M H27 C34 H28 107.916 1.50 +F7M N12 C35 H29 109.506 1.50 +F7M N12 C35 H30 109.506 1.50 +F7M N12 C35 H31 109.506 1.50 +F7M H29 C35 H30 109.437 2.37 +F7M H29 C35 H31 109.437 2.37 +F7M H30 C35 H31 109.437 2.37 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -312,42 +385,42 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -F7M const_58 C7 C11 N12 C35 180.000 10.0 2 -F7M const_sp2_sp2_2 N12 C11 C7 C10 180.000 5.0 2 -F7M const_14 C6 C8 N12 C35 180.000 10.0 2 -F7M const_33 C17 C13 C8 C6 0.000 10.0 2 -F7M sp2_sp3_25 C11 N12 C35 H29 150.000 10.0 6 -F7M const_29 C8 C13 C17 C14 0.000 10.0 2 -F7M const_27 N18 C14 C17 C13 180.000 10.0 2 -F7M sp2_sp2_13 C9 C14 N18 C4 180.000 5.0 2 -F7M sp3_sp3_10 C10 C15 C19 N21 -60.000 10.0 3 -F7M sp3_sp3_19 C10 C16 C20 N21 60.000 10.0 3 -F7M sp2_sp3_4 C2 N21 C19 C15 180.000 10.0 6 -F7M sp2_sp3_10 C2 N21 C20 C16 180.000 10.0 6 -F7M sp3_sp3_1 C16 C10 C15 C19 60.000 10.0 3 -F7M sp3_sp3_82 C15 C10 C16 C20 180.000 10.0 3 -F7M sp2_sp3_20 C6 C7 C10 C15 -90.000 10.0 6 -F7M const_38 C4 C22 N23 C24 180.000 10.0 2 -F7M const_55 C4 C22 C27 C26 180.000 10.0 2 -F7M const_39 C25 C24 N23 C22 0.000 10.0 2 -F7M const_41 N23 C24 C25 C26 0.000 10.0 2 -F7M const_46 C24 C25 C26 C28 180.000 10.0 2 -F7M const_51 C28 C26 C27 C22 180.000 10.0 2 -F7M other_tor_1 N29 C28 C26 C25 90.000 10.0 1 -F7M sp3_sp3_64 C1 C30 C31 C32 60.000 10.0 3 -F7M const_sp2_sp2_9 C7 C6 C8 N12 0.000 5.0 2 -F7M const_sp2_sp2_8 C9 C6 C7 C10 0.000 5.0 2 -F7M const_19 C7 C6 C9 C14 180.000 10.0 2 -F7M sp3_sp3_55 C30 C31 C32 C33 -60.000 10.0 3 -F7M sp3_sp3_46 C31 C32 C33 C34 60.000 10.0 3 -F7M sp3_sp3_37 C32 C33 C34 C1 -60.000 10.0 3 -F7M const_23 N18 C14 C9 C6 180.000 10.0 2 -F7M sp2_sp2_3 O3 C2 N21 C19 0.000 5.0 2 -F7M sp2_sp3_14 O3 C2 C1 C34 120.000 10.0 6 -F7M sp3_sp3_76 C2 C1 C30 C31 60.000 10.0 3 -F7M sp3_sp3_34 C2 C1 C34 C33 180.000 10.0 3 -F7M sp2_sp2_11 O5 C4 N18 C14 0.000 5.0 2 -F7M sp2_sp2_7 N23 C22 C4 N18 0.000 5.0 2 +F7M const_0 C7 C11 N12 C35 180.000 0.0 1 +F7M const_1 N12 C11 C7 C10 180.000 0.0 1 +F7M const_2 C6 C8 N12 C35 180.000 0.0 1 +F7M const_3 C17 C13 C8 C6 0.000 0.0 1 +F7M sp2_sp3_1 C11 N12 C35 H29 150.000 20.0 6 +F7M const_4 C8 C13 C17 C14 0.000 0.0 1 +F7M const_5 N18 C14 C17 C13 180.000 0.0 1 +F7M sp2_sp2_1 C9 C14 N18 C4 180.000 5.0 2 +F7M sp3_sp3_1 C10 C15 C19 N21 -60.000 10.0 3 +F7M sp3_sp3_2 C10 C16 C20 N21 60.000 10.0 3 +F7M sp2_sp3_2 C2 N21 C19 C15 180.000 20.0 6 +F7M sp2_sp3_3 C2 N21 C20 C16 180.000 20.0 6 +F7M sp3_sp3_3 C16 C10 C15 C19 60.000 10.0 3 +F7M sp3_sp3_4 C15 C10 C16 C20 180.000 10.0 3 +F7M sp2_sp3_4 C6 C7 C10 C15 -90.000 20.0 6 +F7M const_6 C4 C22 N23 C24 180.000 0.0 1 +F7M const_7 C4 C22 C27 C26 180.000 0.0 1 +F7M const_8 C25 C24 N23 C22 0.000 0.0 1 +F7M const_9 N23 C24 C25 C26 0.000 0.0 1 +F7M const_10 C24 C25 C26 C28 180.000 0.0 1 +F7M const_11 C28 C26 C27 C22 180.000 0.0 1 +F7M sp3_sp3_5 C1 C30 C31 C32 60.000 10.0 3 +F7M const_12 C7 C6 C8 N12 0.000 0.0 1 +F7M const_13 C9 C6 C7 C10 0.000 0.0 1 +F7M const_14 C7 C6 C9 C14 180.000 0.0 1 +F7M sp3_sp3_6 C30 C31 C32 C33 -60.000 10.0 3 +F7M sp3_sp3_7 C31 C32 C33 C34 60.000 10.0 3 +F7M sp3_sp3_8 C32 C33 C34 C1 -60.000 10.0 3 +F7M const_15 N18 C14 C9 C6 180.000 0.0 1 +F7M sp2_sp2_2 O3 C2 N21 C19 0.000 5.0 2 +F7M sp2_sp3_5 O3 C2 C1 C34 120.000 20.0 6 +F7M sp3_sp3_9 C2 C1 C30 C31 60.000 10.0 3 +F7M sp3_sp3_10 C2 C1 C34 C33 180.000 10.0 3 +F7M sp2_sp2_3 O5 C4 N18 C14 0.000 5.0 2 +F7M sp2_sp2_4 N23 C22 C4 N18 0.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -356,75 +429,119 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -F7M chir_1 C10 C7 C15 C16 both -F7M chir_2 C1 C2 C34 C30 both +F7M chir_1 C10 C7 C15 C16 both +F7M chir_2 C1 C2 C34 C30 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -F7M plan-1 C10 0.020 -F7M plan-1 C11 0.020 -F7M plan-1 C13 0.020 -F7M plan-1 C14 0.020 -F7M plan-1 C17 0.020 -F7M plan-1 C35 0.020 -F7M plan-1 C6 0.020 -F7M plan-1 C7 0.020 -F7M plan-1 C8 0.020 -F7M plan-1 C9 0.020 -F7M plan-1 H1 0.020 -F7M plan-1 H10 0.020 -F7M plan-1 H3 0.020 -F7M plan-1 H5 0.020 -F7M plan-1 N12 0.020 -F7M plan-1 N18 0.020 -F7M plan-2 C22 0.020 -F7M plan-2 C24 0.020 -F7M plan-2 C25 0.020 -F7M plan-2 C26 0.020 -F7M plan-2 C27 0.020 -F7M plan-2 C28 0.020 -F7M plan-2 C4 0.020 -F7M plan-2 H16 0.020 -F7M plan-2 H17 0.020 -F7M plan-2 H18 0.020 -F7M plan-2 N23 0.020 -F7M plan-3 C1 0.020 -F7M plan-3 C2 0.020 -F7M plan-3 N21 0.020 -F7M plan-3 O3 0.020 -F7M plan-4 C22 0.020 -F7M plan-4 C4 0.020 -F7M plan-4 N18 0.020 -F7M plan-4 O5 0.020 -F7M plan-5 C14 0.020 -F7M plan-5 C4 0.020 -F7M plan-5 H11 0.020 -F7M plan-5 N18 0.020 -F7M plan-6 C19 0.020 -F7M plan-6 C2 0.020 -F7M plan-6 C20 0.020 -F7M plan-6 N21 0.020 +F7M plan-1 C10 0.020 +F7M plan-1 C11 0.020 +F7M plan-1 C13 0.020 +F7M plan-1 C35 0.020 +F7M plan-1 C6 0.020 +F7M plan-1 C7 0.020 +F7M plan-1 C8 0.020 +F7M plan-1 C9 0.020 +F7M plan-1 H1 0.020 +F7M plan-1 N12 0.020 +F7M plan-2 C13 0.020 +F7M plan-2 C14 0.020 +F7M plan-2 C17 0.020 +F7M plan-2 C6 0.020 +F7M plan-2 C7 0.020 +F7M plan-2 C8 0.020 +F7M plan-2 C9 0.020 +F7M plan-2 H10 0.020 +F7M plan-2 H3 0.020 +F7M plan-2 H5 0.020 +F7M plan-2 N12 0.020 +F7M plan-2 N18 0.020 +F7M plan-3 C22 0.020 +F7M plan-3 C24 0.020 +F7M plan-3 C25 0.020 +F7M plan-3 C26 0.020 +F7M plan-3 C27 0.020 +F7M plan-3 C28 0.020 +F7M plan-3 C4 0.020 +F7M plan-3 H16 0.020 +F7M plan-3 H17 0.020 +F7M plan-3 H18 0.020 +F7M plan-3 N23 0.020 +F7M plan-4 C1 0.020 +F7M plan-4 C2 0.020 +F7M plan-4 N21 0.020 +F7M plan-4 O3 0.020 +F7M plan-5 C22 0.020 +F7M plan-5 C4 0.020 +F7M plan-5 N18 0.020 +F7M plan-5 O5 0.020 +F7M plan-6 C14 0.020 +F7M plan-6 C4 0.020 +F7M plan-6 H11 0.020 +F7M plan-6 N18 0.020 +F7M plan-7 C19 0.020 +F7M plan-7 C2 0.020 +F7M plan-7 C20 0.020 +F7M plan-7 N21 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +F7M ring-1 C11 YES +F7M ring-1 C6 YES +F7M ring-1 C7 YES +F7M ring-1 C8 YES +F7M ring-1 N12 YES +F7M ring-2 C6 YES +F7M ring-2 C9 YES +F7M ring-2 C8 YES +F7M ring-2 C13 YES +F7M ring-2 C14 YES +F7M ring-2 C17 YES +F7M ring-3 C10 NO +F7M ring-3 C15 NO +F7M ring-3 C16 NO +F7M ring-3 C19 NO +F7M ring-3 C20 NO +F7M ring-3 N21 NO +F7M ring-4 C22 YES +F7M ring-4 N23 YES +F7M ring-4 C24 YES +F7M ring-4 C25 YES +F7M ring-4 C26 YES +F7M ring-4 C27 YES +F7M ring-5 C1 NO +F7M ring-5 C30 NO +F7M ring-5 C31 NO +F7M ring-5 C32 NO +F7M ring-5 C33 NO +F7M ring-5 C34 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -F7M SMILES ACDLabs 12.01 c1n(c4c(c1C3CCN(C(C2CCCCC2)=O)CC3)cc(cc4)NC(=O)c5cc(ccn5)C#N)C -F7M InChI InChI 1.03 InChI=1S/C28H31N5O2/c1-32-18-24(20-10-13-33(14-11-20)28(35)21-5-3-2-4-6-21)23-16-22(7-8-26(23)32)31-27(34)25-15-19(17-29)9-12-30-25/h7-9,12,15-16,18,20-21H,2-6,10-11,13-14H2,1H3,(H,31,34) -F7M InChIKey InChI 1.03 LRJCIDHTWFKTMZ-UHFFFAOYSA-N -F7M SMILES_CANONICAL CACTVS 3.385 Cn1cc(C2CCN(CC2)C(=O)C3CCCCC3)c4cc(NC(=O)c5cc(ccn5)C#N)ccc14 -F7M SMILES CACTVS 3.385 Cn1cc(C2CCN(CC2)C(=O)C3CCCCC3)c4cc(NC(=O)c5cc(ccn5)C#N)ccc14 -F7M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cn1cc(c2c1ccc(c2)NC(=O)c3cc(ccn3)C#N)C4CCN(CC4)C(=O)C5CCCCC5 -F7M SMILES "OpenEye OEToolkits" 2.0.6 Cn1cc(c2c1ccc(c2)NC(=O)c3cc(ccn3)C#N)C4CCN(CC4)C(=O)C5CCCCC5 +F7M SMILES ACDLabs 12.01 "c1n(c4c(c1C3CCN(C(C2CCCCC2)=O)CC3)cc(cc4)NC(=O)c5cc(ccn5)C#N)C" +F7M InChI InChI 1.03 "InChI=1S/C28H31N5O2/c1-32-18-24(20-10-13-33(14-11-20)28(35)21-5-3-2-4-6-21)23-16-22(7-8-26(23)32)31-27(34)25-15-19(17-29)9-12-30-25/h7-9,12,15-16,18,20-21H,2-6,10-11,13-14H2,1H3,(H,31,34)" +F7M InChIKey InChI 1.03 LRJCIDHTWFKTMZ-UHFFFAOYSA-N +F7M SMILES_CANONICAL CACTVS 3.385 "Cn1cc(C2CCN(CC2)C(=O)C3CCCCC3)c4cc(NC(=O)c5cc(ccn5)C#N)ccc14" +F7M SMILES CACTVS 3.385 "Cn1cc(C2CCN(CC2)C(=O)C3CCCCC3)c4cc(NC(=O)c5cc(ccn5)C#N)ccc14" +F7M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cc(c2c1ccc(c2)NC(=O)c3cc(ccn3)C#N)C4CCN(CC4)C(=O)C5CCCCC5" +F7M SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cc(c2c1ccc(c2)NC(=O)c3cc(ccn3)C#N)C4CCN(CC4)C(=O)C5CCCCC5" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -F7M acedrg 243 "dictionary generator" -F7M acedrg_database 11 "data source" -F7M rdkit 2017.03.2 "Chemoinformatics tool" -F7M refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +F7M acedrg 326 "dictionary generator" +F7M acedrg_database 12 "data source" +F7M rdkit 2023.03.3 "Chemoinformatics tool" +F7M servalcat 0.4.120 'optimization tool' diff --git a/f/F86.cif b/f/F86.cif index a585f7d47..894724dae 100644 --- a/f/F86.cif +++ b/f/F86.cif @@ -13,99 +13,142 @@ data_comp_F86 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -F86 C8 C CSP 0 89.975 94.173 102.260 -F86 C5 C CR5 0 90.784 92.777 104.067 -F86 C6 C CH2 0 92.903 90.689 101.027 -F86 N1 N NT 0 90.607 93.549 105.221 -F86 C2 C CH1 0 92.450 94.038 102.632 -F86 N3 N NSP 0 89.125 94.864 101.909 -F86 C4 C CH1 0 92.539 92.138 101.246 -F86 O2 O OH1 0 92.470 95.092 101.679 -F86 N2 N NRD6 0 90.683 94.931 105.314 -F86 O4 O O2 0 92.747 89.950 102.265 -F86 N4 N NRD6 0 90.197 94.630 107.667 -F86 C7 C CR15 0 90.621 91.445 104.430 -F86 O6 O OP -1 92.843 87.905 103.696 -F86 C1 C CT 0 91.091 93.306 102.693 -F86 C10 C CR15 0 90.348 91.372 105.781 -F86 C11 C CR6 0 90.125 93.256 107.558 -F86 C12 C CR16 0 90.464 95.399 106.583 -F86 C3 C CH1 0 93.409 92.914 102.242 -F86 C9 C CR56 0 90.339 92.685 106.279 -F86 N5 N NH2 0 89.861 92.544 108.648 -F86 O1 O O2 0 91.199 92.222 101.771 -F86 O3 O OH1 0 94.609 93.373 101.632 -F86 O5 O OP -1 94.685 88.391 102.033 -F86 P1 P P 0 93.193 88.399 102.305 -F86 O7 O O 0 92.391 87.711 101.216 -F86 H1 H H 0 93.840 90.627 100.716 -F86 H2 H H 0 92.317 90.302 100.330 -F86 H3 H H 0 92.697 94.388 103.523 -F86 H4 H H 0 92.568 92.595 100.372 -F86 H5 H H 0 92.340 95.833 102.074 -F86 H6 H H 0 90.687 90.714 103.841 -F86 H8 H H 0 90.196 90.584 106.278 -F86 H9 H H 0 90.502 96.339 106.713 -F86 H10 H H 0 93.619 92.355 103.034 -F86 H11 H H 0 90.206 92.775 109.415 -F86 H12 H H 0 89.342 91.845 108.597 -F86 H13 H H 0 95.017 93.878 102.179 +F86 C8 C1 C CSP 0 90.009 94.108 102.269 +F86 C5 C2 C CR5 0 90.835 92.735 104.072 +F86 C6 C3 C CH2 0 92.984 90.768 100.893 +F86 N1 N1 N NH0 0 90.552 93.466 105.176 +F86 C2 C4 C CH1 0 92.521 94.052 102.660 +F86 N3 N2 N NSP 0 89.119 94.735 101.934 +F86 C4 C5 C CH1 0 92.582 92.201 101.159 +F86 O2 O1 O OH1 0 92.511 95.231 101.859 +F86 N2 N3 N N20 0 90.492 94.842 105.367 +F86 O4 O2 O O2 0 92.862 89.980 102.100 +F86 N4 N4 N N20 0 89.935 94.549 107.611 +F86 C7 C6 C CR15 0 90.759 91.367 104.433 +F86 O6 O3 O OP -1 93.070 87.984 103.594 +F86 C1 C7 C CT 0 91.170 93.291 102.707 +F86 C10 C8 C CR15 0 90.427 91.302 105.763 +F86 C11 C9 C CR6 0 89.981 93.158 107.481 +F86 C12 C10 C CR16 0 90.189 95.349 106.560 +F86 C3 C11 C CH1 0 93.488 92.995 102.107 +F86 C9 C12 C CR56 0 90.299 92.608 106.226 +F86 N5 N5 N NH2 0 89.720 92.426 108.558 +F86 O1 O4 O O2 0 91.272 92.223 101.769 +F86 O3 O5 O OH1 0 94.593 93.527 101.385 +F86 O5 O6 O O 0 94.869 88.468 101.888 +F86 P1 P1 P P 0 93.375 88.444 102.177 +F86 O7 O7 O OP -1 92.586 87.666 101.133 +F86 H1 H1 H H 0 93.921 90.739 100.567 +F86 H2 H2 H H 0 92.399 90.388 100.188 +F86 H3 H3 H H 0 92.781 94.291 103.584 +F86 H4 H4 H H 0 92.533 92.670 100.286 +F86 H5 H5 H H 0 92.151 95.862 102.281 +F86 H6 H6 H H 0 90.909 90.636 103.857 +F86 H8 H8 H H 0 90.309 90.516 106.268 +F86 H9 H9 H H 0 90.153 96.277 106.670 +F86 H10 H10 H H 0 93.810 92.429 102.856 +F86 H11 H11 H H 0 89.525 92.817 109.325 +F86 H12 H12 H H 0 89.737 91.545 108.523 +F86 H13 H13 H H 0 95.149 93.876 101.911 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +F86 C8 C(C[5]C[5a]C[5]O[5])(N) +F86 C5 C[5a](N[5a,6]C[5a,6]N[6])(C[5]C[5]O[5]C)(C[5a]C[5a]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>} +F86 C6 C(C[5]C[5]O[5]H)(OP)(H)2 +F86 N1 N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C[5])(N[6]C[6]){1|C<2>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +F86 C2 C[5](C[5]C[5a]O[5]C)(C[5]C[5]HO)(OH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>} +F86 N3 N(CC[5]) +F86 C4 C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|C<2>,1|C<3>,1|H<1>,1|O<2>} +F86 O2 O(C[5]C[5]2H)(H) +F86 N2 N[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]H){1|C<4>,3|C<3>} +F86 O4 O(CC[5]HH)(PO3) +F86 N4 N[6](C[6]C[5a,6]N)(C[6]N[6]H){1|C<3>,1|N<3>} +F86 C7 C[5a](C[5a]N[5a,6]C[5])(C[5a]C[5a,6]H)(H){1|C<2>,1|C<3>,1|C<4>,1|N<2>,1|O<2>} +F86 O6 O(PO3) +F86 C1 C[5](C[5a]N[5a,6]C[5a])(C[5]C[5]HO)(O[5]C[5])(CN){1|C<4>,1|N<2>,1|O<2>,2|C<3>,3|H<1>} +F86 C10 C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|N<2>} +F86 C11 C[6](C[5a,6]N[5a,6]C[5a])(N[6]C[6])(NHH){1|N<2>,2|C<3>,2|H<1>} +F86 C12 C[6](N[6]N[5a,6])(N[6]C[6])(H){1|N<3>,2|C<3>} +F86 C3 C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|C<2>,1|C<3>} +F86 C9 C[5a,6](N[5a,6]C[5a]N[6])(C[5a]C[5a]H)(C[6]N[6]N){1|C<3>,1|C<4>,1|H<1>} +F86 N5 N(C[6]C[5a,6]N[6])(H)2 +F86 O1 O[5](C[5]C[5a]C[5]C)(C[5]C[5]CH){1|C<3>,1|N<3>,2|H<1>,2|O<2>} +F86 O3 O(C[5]C[5]2H)(H) +F86 O5 O(PO3) +F86 P1 P(OC)(O)3 +F86 O7 O(PO3) +F86 H1 H(CC[5]HO) +F86 H2 H(CC[5]HO) +F86 H3 H(C[5]C[5]2O) +F86 H4 H(C[5]C[5]O[5]C) +F86 H5 H(OC[5]) +F86 H6 H(C[5a]C[5a]2) +F86 H8 H(C[5a]C[5a,6]C[5a]) +F86 H9 H(C[6]N[6]2) +F86 H10 H(C[5]C[5]2O) +F86 H11 H(NC[6]H) +F86 H12 H(NC[6]H) +F86 H13 H(OC[5]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -F86 C6 C4 SINGLE n 1.509 0.0100 1.509 0.0100 -F86 C6 O4 SINGLE n 1.450 0.0166 1.450 0.0166 -F86 O5 P1 SINGLE n 1.517 0.0192 1.517 0.0192 +F86 C6 C4 SINGLE n 1.508 0.0100 1.508 0.0100 +F86 C6 O4 SINGLE n 1.444 0.0118 1.444 0.0118 +F86 O5 P1 DOUBLE n 1.521 0.0200 1.521 0.0200 F86 C3 O3 SINGLE n 1.422 0.0100 1.422 0.0100 -F86 C4 O1 SINGLE n 1.440 0.0122 1.440 0.0122 -F86 C4 C3 SINGLE n 1.535 0.0100 1.535 0.0100 -F86 C8 N3 TRIPLE n 1.149 0.0200 1.149 0.0200 -F86 O4 P1 SINGLE n 1.614 0.0178 1.614 0.0178 -F86 O6 P1 SINGLE n 1.517 0.0192 1.517 0.0192 -F86 C1 O1 SINGLE n 1.419 0.0137 1.419 0.0137 -F86 C2 C3 SINGLE n 1.531 0.0122 1.531 0.0122 -F86 C2 O2 SINGLE n 1.419 0.0112 1.419 0.0112 -F86 C8 C1 SINGLE n 1.476 0.0137 1.476 0.0137 -F86 C2 C1 SINGLE n 1.533 0.0163 1.533 0.0163 -F86 C5 C1 SINGLE n 1.498 0.0113 1.498 0.0113 -F86 C5 C7 DOUBLE y 1.373 0.0200 1.373 0.0200 -F86 C5 N1 SINGLE y 1.387 0.0200 1.387 0.0200 -F86 C7 C10 SINGLE y 1.379 0.0129 1.379 0.0129 -F86 N1 N2 SINGLE y 1.389 0.0100 1.389 0.0100 -F86 N2 C12 DOUBLE y 1.352 0.0200 1.352 0.0200 -F86 N1 C9 SINGLE y 1.413 0.0200 1.413 0.0200 -F86 C10 C9 DOUBLE y 1.413 0.0188 1.413 0.0188 -F86 C11 C9 SINGLE y 1.409 0.0200 1.409 0.0200 -F86 N4 C12 SINGLE y 1.331 0.0166 1.331 0.0166 -F86 N4 C11 DOUBLE y 1.345 0.0200 1.345 0.0200 -F86 C11 N5 SINGLE n 1.328 0.0120 1.328 0.0120 -F86 P1 O7 DOUBLE n 1.517 0.0192 1.517 0.0192 -F86 C6 H1 SINGLE n 1.089 0.0100 0.989 0.0200 -F86 C6 H2 SINGLE n 1.089 0.0100 0.989 0.0200 -F86 C2 H3 SINGLE n 1.089 0.0100 0.988 0.0200 -F86 C4 H4 SINGLE n 1.089 0.0100 0.986 0.0200 -F86 O2 H5 SINGLE n 0.970 0.0120 0.849 0.0200 -F86 C7 H6 SINGLE n 1.082 0.0130 0.942 0.0153 -F86 C10 H8 SINGLE n 1.082 0.0130 0.944 0.0107 -F86 C12 H9 SINGLE n 1.082 0.0130 0.950 0.0108 -F86 C3 H10 SINGLE n 1.089 0.0100 0.992 0.0200 -F86 N5 H11 SINGLE n 1.016 0.0100 0.872 0.0200 -F86 N5 H12 SINGLE n 1.016 0.0100 0.872 0.0200 -F86 O3 H13 SINGLE n 0.970 0.0120 0.849 0.0200 +F86 C4 O1 SINGLE n 1.443 0.0124 1.443 0.0124 +F86 C4 C3 SINGLE n 1.532 0.0100 1.532 0.0100 +F86 C8 N3 TRIPLE n 1.139 0.0100 1.139 0.0100 +F86 O4 P1 SINGLE n 1.621 0.0100 1.621 0.0100 +F86 O6 P1 SINGLE n 1.521 0.0200 1.521 0.0200 +F86 C1 O1 SINGLE n 1.416 0.0150 1.416 0.0150 +F86 C2 C3 SINGLE n 1.532 0.0111 1.532 0.0111 +F86 C2 O2 SINGLE n 1.420 0.0118 1.420 0.0118 +F86 C8 C1 SINGLE n 1.480 0.0186 1.480 0.0186 +F86 C2 C1 SINGLE n 1.544 0.0100 1.544 0.0100 +F86 C5 C1 SINGLE n 1.504 0.0121 1.504 0.0121 +F86 C5 C7 DOUBLE y 1.415 0.0107 1.415 0.0107 +F86 C5 N1 SINGLE y 1.349 0.0132 1.349 0.0132 +F86 C7 C10 SINGLE y 1.373 0.0117 1.373 0.0117 +F86 N1 N2 SINGLE n 1.387 0.0100 1.387 0.0100 +F86 N2 C12 DOUBLE n 1.323 0.0157 1.323 0.0157 +F86 N1 C9 SINGLE y 1.376 0.0200 1.376 0.0200 +F86 C10 C9 DOUBLE y 1.394 0.0200 1.394 0.0200 +F86 C11 C9 SINGLE n 1.396 0.0200 1.396 0.0200 +F86 N4 C12 SINGLE n 1.331 0.0200 1.331 0.0200 +F86 N4 C11 DOUBLE n 1.381 0.0200 1.381 0.0200 +F86 C11 N5 SINGLE n 1.324 0.0134 1.324 0.0134 +F86 P1 O7 SINGLE n 1.521 0.0200 1.521 0.0200 +F86 C6 H1 SINGLE n 1.092 0.0100 0.991 0.0200 +F86 C6 H2 SINGLE n 1.092 0.0100 0.991 0.0200 +F86 C2 H3 SINGLE n 1.092 0.0100 0.989 0.0200 +F86 C4 H4 SINGLE n 1.092 0.0100 0.990 0.0200 +F86 O2 H5 SINGLE n 0.972 0.0180 0.839 0.0200 +F86 C7 H6 SINGLE n 1.085 0.0150 0.943 0.0157 +F86 C10 H8 SINGLE n 1.085 0.0150 0.942 0.0113 +F86 C12 H9 SINGLE n 1.085 0.0150 0.935 0.0101 +F86 C3 H10 SINGLE n 1.092 0.0100 0.991 0.0200 +F86 N5 H11 SINGLE n 1.013 0.0120 0.882 0.0200 +F86 N5 H12 SINGLE n 1.013 0.0120 0.882 0.0200 +F86 O3 H13 SINGLE n 0.972 0.0180 0.839 0.0200 loop_ _chem_comp_angle.comp_id @@ -114,73 +157,73 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -F86 N3 C8 C1 177.846 1.50 -F86 C1 C5 C7 126.290 2.98 -F86 C1 C5 N1 127.032 3.00 -F86 C7 C5 N1 106.678 1.70 -F86 C4 C6 O4 109.342 1.50 -F86 C4 C6 H1 109.624 1.50 -F86 C4 C6 H2 109.624 1.50 -F86 O4 C6 H1 109.845 1.50 -F86 O4 C6 H2 109.845 1.50 -F86 H1 C6 H2 108.472 1.50 -F86 C5 N1 N2 124.514 1.50 -F86 C5 N1 C9 106.056 1.50 -F86 N2 N1 C9 128.423 1.50 -F86 C3 C2 O2 112.463 2.73 -F86 C3 C2 C1 104.443 2.26 -F86 C3 C2 H3 110.255 2.04 -F86 O2 C2 C1 110.722 2.96 -F86 O2 C2 H3 110.259 1.63 -F86 C1 C2 H3 110.594 1.50 -F86 C6 C4 O1 109.123 1.50 -F86 C6 C4 C3 116.008 1.52 -F86 C6 C4 H4 108.268 1.50 -F86 O1 C4 C3 105.508 1.50 -F86 O1 C4 H4 109.115 1.50 -F86 C3 C4 H4 109.363 1.86 -F86 C2 O2 H5 109.104 3.00 -F86 N1 N2 C12 115.193 1.50 -F86 C6 O4 P1 118.783 1.50 -F86 C12 N4 C11 116.585 1.84 -F86 C5 C7 C10 108.336 1.50 -F86 C5 C7 H6 125.152 1.50 -F86 C10 C7 H6 126.511 1.50 -F86 O1 C1 C8 109.453 1.50 -F86 O1 C1 C2 105.156 2.45 -F86 O1 C1 C5 109.726 1.50 -F86 C8 C1 C2 111.690 2.21 -F86 C8 C1 C5 110.993 2.06 -F86 C2 C1 C5 114.431 2.43 -F86 C7 C10 C9 107.255 1.50 -F86 C7 C10 H8 126.334 1.50 -F86 C9 C10 H8 126.419 1.50 -F86 C9 C11 N4 117.104 1.50 -F86 C9 C11 N5 123.957 1.50 -F86 N4 C11 N5 118.939 1.50 -F86 N2 C12 N4 123.764 3.00 -F86 N2 C12 H9 118.118 1.63 -F86 N4 C12 H9 118.118 1.63 -F86 O3 C3 C4 111.281 2.46 -F86 O3 C3 C2 112.463 2.73 -F86 O3 C3 H10 110.380 1.67 -F86 C4 C3 C2 102.352 1.50 -F86 C4 C3 H10 110.452 2.54 -F86 C2 C3 H10 110.255 2.04 -F86 N1 C9 C10 107.653 1.50 -F86 N1 C9 C11 120.241 1.50 -F86 C10 C9 C11 132.106 2.44 -F86 C11 N5 H11 120.023 1.50 -F86 C11 N5 H12 120.023 1.50 -F86 H11 N5 H12 119.954 1.61 -F86 C4 O1 C1 109.083 1.50 -F86 C3 O3 H13 108.744 3.00 -F86 O5 P1 O4 105.808 2.07 -F86 O5 P1 O6 112.864 1.69 -F86 O5 P1 O7 112.864 1.69 -F86 O4 P1 O6 105.808 2.07 -F86 O4 P1 O7 105.808 2.07 -F86 O6 P1 O7 112.864 1.69 +F86 N3 C8 C1 180.000 3.00 +F86 C1 C5 C7 126.039 3.00 +F86 C1 C5 N1 125.482 3.00 +F86 C7 C5 N1 108.479 2.19 +F86 C4 C6 O4 109.454 1.61 +F86 C4 C6 H1 109.589 1.50 +F86 C4 C6 H2 109.589 1.50 +F86 O4 C6 H1 109.882 1.50 +F86 O4 C6 H2 109.882 1.50 +F86 H1 C6 H2 108.471 1.50 +F86 C5 N1 N2 129.902 2.19 +F86 C5 N1 C9 108.012 2.01 +F86 N2 N1 C9 122.086 1.94 +F86 C3 C2 O2 112.059 3.00 +F86 C3 C2 C1 102.940 1.50 +F86 C3 C2 H3 110.368 2.92 +F86 O2 C2 C1 110.612 3.00 +F86 O2 C2 H3 110.239 3.00 +F86 C1 C2 H3 108.041 2.82 +F86 C6 C4 O1 109.156 1.74 +F86 C6 C4 C3 115.288 1.50 +F86 C6 C4 H4 108.351 1.59 +F86 O1 C4 C3 105.543 1.50 +F86 O1 C4 H4 109.056 2.47 +F86 C3 C4 H4 109.322 2.54 +F86 C2 O2 H5 109.120 3.00 +F86 N1 N2 C12 118.800 2.79 +F86 C6 O4 P1 120.200 3.00 +F86 C12 N4 C11 119.212 3.00 +F86 C5 C7 C10 107.779 1.50 +F86 C5 C7 H6 125.612 1.50 +F86 C10 C7 H6 126.609 1.50 +F86 O1 C1 C8 109.591 2.40 +F86 O1 C1 C2 104.019 2.73 +F86 O1 C1 C5 109.804 2.16 +F86 C8 C1 C2 111.454 3.00 +F86 C8 C1 C5 111.229 3.00 +F86 C2 C1 C5 114.362 3.00 +F86 C7 C10 C9 107.598 1.50 +F86 C7 C10 H8 126.078 1.50 +F86 C9 C10 H8 126.325 1.50 +F86 C9 C11 N4 118.769 1.50 +F86 C9 C11 N5 123.250 1.50 +F86 N4 C11 N5 117.982 1.50 +F86 N2 C12 N4 121.026 3.00 +F86 N2 C12 H9 119.487 3.00 +F86 N4 C12 H9 119.487 3.00 +F86 O3 C3 C4 110.713 3.00 +F86 O3 C3 C2 112.059 3.00 +F86 O3 C3 H10 110.541 2.08 +F86 C4 C3 C2 102.511 1.50 +F86 C4 C3 H10 110.577 3.00 +F86 C2 C3 H10 110.368 2.92 +F86 N1 C9 C10 108.133 1.50 +F86 N1 C9 C11 120.107 1.50 +F86 C10 C9 C11 131.760 3.00 +F86 C11 N5 H11 120.165 3.00 +F86 C11 N5 H12 120.165 3.00 +F86 H11 N5 H12 119.670 3.00 +F86 C4 O1 C1 108.847 1.50 +F86 C3 O3 H13 109.389 3.00 +F86 O5 P1 O4 105.989 3.00 +F86 O5 P1 O6 112.951 3.00 +F86 O5 P1 O7 112.951 3.00 +F86 O4 P1 O6 105.989 3.00 +F86 O4 P1 O7 105.989 3.00 +F86 O6 P1 O7 112.951 3.00 loop_ _chem_comp_tor.comp_id @@ -192,28 +235,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -F86 sp2_sp2_8 N5 C11 N4 C12 180.000 5.0 2 -F86 sp2_sp2_5 N2 C12 N4 C11 0.000 5.0 2 -F86 const_sp2_sp2_5 C9 C10 C7 C5 0.000 5.0 2 -F86 sp3_sp3_23 C8 C1 O1 C4 180.000 10.0 3 -F86 const_sp2_sp2_9 C7 C10 C9 N1 0.000 5.0 2 -F86 sp2_sp2_11 N5 C11 C9 N1 180.000 5.0 2 -F86 sp2_sp2_13 C9 C11 N5 H11 180.000 5.0 2 -F86 sp3_sp3_37 C4 C3 O3 H13 180.000 10.0 3 -F86 const_sp2_sp2_3 C1 C5 C7 C10 180.000 5.0 2 -F86 sp2_sp3_2 C7 C5 C1 C8 -90.000 10.0 6 -F86 const_20 C1 C5 N1 N2 0.000 10.0 2 -F86 sp3_sp3_25 O1 C4 C6 O4 180.000 10.0 3 -F86 sp3_sp3_34 C4 C6 O4 P1 180.000 10.0 3 -F86 const_13 C10 C9 N1 C5 0.000 10.0 2 -F86 sp2_sp2_2 C5 N1 N2 C12 180.000 5.0 2 -F86 sp3_sp3_50 C8 C1 C2 O2 180.000 10.0 3 -F86 sp3_sp3_5 O2 C2 C3 O3 60.000 10.0 3 -F86 sp3_sp3_43 C3 C2 O2 H5 180.000 10.0 3 -F86 sp3_sp3_14 O3 C3 C4 C6 -60.000 10.0 3 -F86 sp3_sp3_20 C6 C4 O1 C1 -60.000 10.0 3 -F86 sp2_sp2_3 N4 C12 N2 N1 0.000 5.0 2 -F86 sp3_sp3_41 C6 O4 P1 O5 -60.000 10.0 3 +F86 sp2_sp2_1 N5 C11 N4 C12 180.000 5.0 1 +F86 sp2_sp2_2 N2 C12 N4 C11 0.000 5.0 1 +F86 const_0 C9 C10 C7 C5 0.000 0.0 1 +F86 sp3_sp3_1 C8 C1 O1 C4 180.000 10.0 3 +F86 const_1 C7 C10 C9 N1 0.000 0.0 1 +F86 sp2_sp2_3 N5 C11 C9 N1 180.000 5.0 1 +F86 sp2_sp2_4 C9 C11 N5 H11 180.000 5.0 2 +F86 sp3_sp3_2 C4 C3 O3 H13 180.000 10.0 3 +F86 const_2 C1 C5 C7 C10 180.000 0.0 1 +F86 sp2_sp3_1 C7 C5 C1 C8 -90.000 20.0 6 +F86 const_3 C1 C5 N1 N2 0.000 0.0 1 +F86 sp3_sp3_3 O1 C4 C6 O4 180.000 10.0 3 +F86 sp3_sp3_4 C4 C6 O4 P1 180.000 10.0 3 +F86 const_4 C10 C9 N1 C5 0.000 0.0 1 +F86 sp2_sp2_5 C5 N1 N2 C12 180.000 5.0 1 +F86 sp3_sp3_5 C8 C1 C2 O2 180.000 10.0 3 +F86 sp3_sp3_6 O2 C2 C3 O3 60.000 10.0 3 +F86 sp3_sp3_7 C3 C2 O2 H5 180.000 10.0 3 +F86 sp3_sp3_8 O3 C3 C4 C6 -60.000 10.0 3 +F86 sp3_sp3_9 C6 C4 O1 C1 -60.000 10.0 3 +F86 sp2_sp2_6 N4 C12 N2 N1 0.000 5.0 1 +F86 sp3_sp3_10 C6 O4 P1 O5 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -227,7 +270,7 @@ F86 chir_1 C2 O2 C1 C3 negative F86 chir_2 C4 O1 C3 C6 negative F86 chir_3 C1 O1 C2 C8 negative F86 chir_4 C3 O3 C4 C2 positive -F86 chir_5 P1 O4 O5 O6 both +F86 chir_5 P1 O4 O6 O7 both loop_ _chem_comp_plane_atom.comp_id @@ -237,21 +280,47 @@ _chem_comp_plane_atom.dist_esd F86 plan-1 C1 0.020 F86 plan-1 C10 0.020 F86 plan-1 C11 0.020 -F86 plan-1 C12 0.020 F86 plan-1 C5 0.020 F86 plan-1 C7 0.020 F86 plan-1 C9 0.020 F86 plan-1 H6 0.020 F86 plan-1 H8 0.020 -F86 plan-1 H9 0.020 F86 plan-1 N1 0.020 F86 plan-1 N2 0.020 -F86 plan-1 N4 0.020 -F86 plan-1 N5 0.020 F86 plan-2 C11 0.020 -F86 plan-2 H11 0.020 -F86 plan-2 H12 0.020 +F86 plan-2 C9 0.020 +F86 plan-2 N4 0.020 F86 plan-2 N5 0.020 +F86 plan-3 C12 0.020 +F86 plan-3 H9 0.020 +F86 plan-3 N2 0.020 +F86 plan-3 N4 0.020 +F86 plan-4 C11 0.020 +F86 plan-4 H11 0.020 +F86 plan-4 H12 0.020 +F86 plan-4 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +F86 ring-1 N1 NO +F86 ring-1 N2 NO +F86 ring-1 N4 NO +F86 ring-1 C11 NO +F86 ring-1 C12 NO +F86 ring-1 C9 NO +F86 ring-2 C5 YES +F86 ring-2 N1 YES +F86 ring-2 C7 YES +F86 ring-2 C10 YES +F86 ring-2 C9 YES +F86 ring-3 C2 NO +F86 ring-3 C4 NO +F86 ring-3 C1 NO +F86 ring-3 C3 NO +F86 ring-3 O1 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -259,22 +328,23 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -F86 InChI InChI 1.03 InChI=1S/C12H14N5O7P/c13-4-12(8-2-1-6-11(14)15-5-16-17(6)8)10(19)9(18)7(24-12)3-23-25(20,21)22/h1-2,5,7,9-10,18-19H,3H2,(H2,14,15,16)(H2,20,21,22)/t7-,9-,10-,12+/m1/s1 -F86 InChIKey InChI 1.03 ZBHOHJWLOOFLMW-LTGWCKQJSA-N -F86 SMILES_CANONICAL CACTVS 3.385 Nc1ncnn2c1ccc2[C@@]3(O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)C#N -F86 SMILES CACTVS 3.385 Nc1ncnn2c1ccc2[C]3(O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)C#N -F86 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(n2c1c(ncn2)N)[C@]3([C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C#N -F86 SMILES "OpenEye OEToolkits" 2.0.7 c1cc(n2c1c(ncn2)N)C3(C(C(C(O3)COP(=O)(O)O)O)O)C#N +F86 SMILES ACDLabs 12.01 "OP(=O)(O)OCC1OC(C#N)(C(O)C1O)c1ccc2c(N)ncnn21" +F86 InChI InChI 1.06 "InChI=1S/C12H14N5O7P/c13-4-12(8-2-1-6-11(14)15-5-16-17(6)8)10(19)9(18)7(24-12)3-23-25(20,21)22/h1-2,5,7,9-10,18-19H,3H2,(H2,14,15,16)(H2,20,21,22)/t7-,9-,10-,12+/m1/s1" +F86 InChIKey InChI 1.06 ZBHOHJWLOOFLMW-LTGWCKQJSA-N +F86 SMILES_CANONICAL CACTVS 3.385 "Nc1ncnn2c1ccc2[C@@]3(O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)C#N" +F86 SMILES CACTVS 3.385 "Nc1ncnn2c1ccc2[C]3(O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)C#N" +F86 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(n2c1c(ncn2)N)[C@]3([C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C#N" +F86 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(n2c1c(ncn2)N)C3(C(C(C(O3)COP(=O)(O)O)O)O)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -F86 acedrg 243 "dictionary generator" -F86 acedrg_database 11 "data source" -F86 rdkit 2017.03.2 "Chemoinformatics tool" -F86 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +F86 acedrg 326 "dictionary generator" +F86 acedrg_database 12 "data source" +F86 rdkit 2023.03.3 "Chemoinformatics tool" +F86 servalcat 0.4.120 'optimization tool' loop_ _chem_comp_alias.comp_id @@ -283,8 +353,8 @@ _chem_comp_alias.atom_id _chem_comp_alias.atom_id_standard F86 DNA/RNA O6 OP3 F86 DNA/RNA P1 P -F86 DNA/RNA O7 OP1 -F86 DNA/RNA O5 OP2 +F86 DNA/RNA O5 OP1 +F86 DNA/RNA O7 OP2 F86 DNA/RNA O4 O5' F86 DNA/RNA C4 C4' F86 DNA/RNA C3 C3' diff --git a/f/F87.cif b/f/F87.cif index 934957d11..84891e631 100644 --- a/f/F87.cif +++ b/f/F87.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,137 +7,197 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -F87 F87 (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-8-(3-methylbutyl)-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one NON-POLYMER 53 30 . -# +F87 F87 "(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-8-(3-methylbutyl)-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one" NON-POLYMER 53 30 . + data_comp_F87 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -F87 N2 N NRD6 0 28.247 5.385 11.552 -F87 C3 C CR66 0 29.595 6.438 13.261 -F87 C4 C CR66 0 29.281 5.324 14.111 -F87 C5 C CR6 0 30.862 7.513 15.062 -F87 C6 C CH1 0 30.231 6.542 16.045 -F87 C7 C CH2 0 30.895 8.544 12.827 -F87 C8 C CSP 0 31.886 8.073 11.855 -F87 C9 C CSP 0 32.664 7.703 11.053 -F87 C10 C CH2 0 29.902 4.010 16.163 -F87 C11 C CH2 0 28.618 3.587 16.866 -F87 C12 C CH1 0 28.564 2.092 17.193 -F87 C15 C CH3 0 29.087 7.190 16.811 -F87 C16 C CR6 0 26.916 2.120 12.600 -F87 C17 C CR16 0 27.946 1.284 13.032 -F87 C18 C CR6 0 27.626 0.082 13.619 -F87 C19 C CR6 0 26.310 -0.326 13.784 -F87 C20 C CR6 0 25.305 0.523 13.340 -F87 C21 C CR16 0 25.584 1.735 12.752 -F87 N1 N NRD6 0 28.486 4.322 13.682 -F87 C1 C CR6 0 28.005 4.382 12.423 -F87 C2 C CR16 0 29.021 6.393 11.950 -F87 N3 N NR6 0 30.435 7.490 13.749 -F87 N4 N NR6 0 29.788 5.276 15.408 -F87 O1 O O 0 31.709 8.300 15.472 -F87 C13 C CH3 0 29.467 1.753 18.369 -F87 C14 C CH3 0 27.139 1.637 17.469 -F87 N5 N NH1 0 27.210 3.365 11.994 -F87 F1 F F 0 24.016 0.145 13.492 -F87 F2 F F 0 28.620 -0.731 14.043 -F87 O2 O OH1 0 26.010 -1.533 14.369 -F87 H1 H H 0 30.936 6.312 16.702 -F87 H2 H H 0 30.130 8.903 12.353 -F87 H3 H H 0 31.276 9.279 13.332 -F87 H4 H H 0 33.286 7.406 10.399 -F87 H5 H H 0 30.177 3.300 15.542 -F87 H6 H H 0 30.613 4.103 16.836 -F87 H7 H H 0 27.857 3.814 16.301 -F87 H8 H H 0 28.531 4.093 17.694 -F87 H9 H H 0 28.892 1.597 16.403 -F87 H10 H H 0 28.261 6.701 16.647 -F87 H11 H H 0 28.973 8.114 16.524 -F87 H12 H H 0 29.284 7.172 17.763 -F87 H13 H H 0 28.833 1.545 12.931 -F87 H14 H H 0 24.900 2.292 12.460 -F87 H15 H H 0 29.192 7.089 11.348 -F87 H16 H H 0 29.210 2.288 19.140 -F87 H17 H H 0 30.391 1.945 18.135 -F87 H18 H H 0 29.377 0.809 18.586 -F87 H19 H H 0 27.142 0.698 17.724 -F87 H20 H H 0 26.600 1.753 16.667 -F87 H21 H H 0 26.763 2.167 18.192 -F87 H22 H H 0 26.817 3.506 11.224 -F87 H23 H H 0 26.431 -1.783 15.078 +F87 N2 N1 N N20 0 28.045 5.425 11.753 +F87 C3 C1 C CR66 0 29.540 6.495 13.305 +F87 C4 C2 C CR66 0 29.362 5.363 14.174 +F87 C5 C3 C CR6 0 31.063 7.478 14.963 +F87 C6 C4 C CH1 0 30.476 6.581 16.031 +F87 C7 C5 C CH2 0 30.785 8.661 12.848 +F87 C8 C6 C CSP 0 31.901 8.351 11.951 +F87 C9 C7 C CSP 0 32.801 8.103 11.236 +F87 C10 C8 C CH2 0 30.105 4.024 16.202 +F87 C11 C9 C CH2 0 28.869 3.634 17.026 +F87 C12 C10 C CH1 0 28.542 2.129 17.136 +F87 C15 C11 C CH3 0 29.410 7.333 16.830 +F87 C16 C12 C CR6 0 26.843 2.076 12.786 +F87 C17 C13 C CR16 0 27.811 1.351 13.480 +F87 C18 C14 C CR6 0 27.524 0.080 13.909 +F87 C19 C15 C CR6 0 26.309 -0.534 13.651 +F87 C20 C16 C CR6 0 25.376 0.197 12.936 +F87 C21 C17 C CR16 0 25.627 1.467 12.481 +F87 N1 N2 N N20 0 28.523 4.370 13.823 +F87 C1 C18 C CR6 0 27.934 4.401 12.622 +F87 C2 C19 C CR16 0 28.852 6.426 12.074 +F87 N3 N3 N NH0 0 30.439 7.532 13.737 +F87 N4 N4 N NH0 0 29.981 5.297 15.448 +F87 O1 O1 O O 0 32.040 8.166 15.227 +F87 C13 C20 C CH3 0 29.195 1.491 18.387 +F87 C14 C21 C CH3 0 27.013 1.890 17.131 +F87 N5 N5 N NH1 0 27.082 3.387 12.288 +F87 F1 F1 F F 0 24.177 -0.369 12.662 +F87 F2 F2 F F 0 28.463 -0.601 14.607 +F87 O2 O2 O OH1 0 26.020 -1.787 14.066 +F87 H1 H1 H H 0 31.209 6.357 16.665 +F87 H2 H2 H H 0 30.008 8.908 12.316 +F87 H3 H3 H H 0 31.020 9.439 13.386 +F87 H4 H4 H H 0 33.532 7.901 10.658 +F87 H5 H5 H H 0 30.881 4.084 16.812 +F87 H6 H6 H H 0 30.307 3.305 15.555 +F87 H7 H7 H H 0 28.102 4.090 16.636 +F87 H8 H8 H H 0 28.976 3.996 17.923 +F87 H9 H9 H H 0 28.903 1.646 16.348 +F87 H10 H10 H H 0 29.037 6.745 17.508 +F87 H11 H11 H H 0 28.702 7.626 16.232 +F87 H12 H12 H H 0 29.811 8.107 17.259 +F87 H13 H13 H H 0 28.635 1.736 13.671 +F87 H14 H14 H H 0 24.976 1.938 12.013 +F87 H15 H15 H H 0 28.933 7.122 11.443 +F87 H16 H16 H H 0 28.851 1.916 19.192 +F87 H17 H17 H H 0 30.160 1.612 18.348 +F87 H18 H18 H H 0 28.994 0.540 18.413 +F87 H19 H19 H H 0 26.830 0.936 17.185 +F87 H20 H20 H H 0 26.631 2.240 16.308 +F87 H21 H21 H H 0 26.605 2.340 17.892 +F87 H22 H22 H H 0 26.576 3.602 11.601 +F87 H23 H23 H H 0 26.658 -2.162 14.503 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +F87 N2 N[6a](C[6a]C[6,6a]H)(C[6a]N[6a]N){1|C<3>,1|N<3>} +F87 C3 C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]H)(N[6]C[6]C){1|C<3>,1|O<1>,2|C<4>} +F87 C4 C[6,6a](C[6,6a]C[6a]N[6])(N[6a]C[6a])(N[6]C[6]C){1|C<3>,1|N<2>,1|N<3>,2|C<4>,2|H<1>} +F87 C5 C[6](N[6]C[6,6a]C)(C[6]N[6]CH)(O){1|C<4>,2|C<3>} +F87 C6 C[6](N[6]C[6,6a]C)(C[6]N[6]O)(CH3)(H){1|C<3>,1|C<4>,1|N<2>} +F87 C7 C(N[6]C[6,6a]C[6])(CC)(H)2 +F87 C8 C(CN[6]HH)(CH) +F87 C9 C(CC)(H) +F87 C10 C(N[6]C[6,6a]C[6])(CCHH)(H)2 +F87 C11 C(CN[6]HH)(CCCH)(H)2 +F87 C12 C(CCHH)(CH3)2(H) +F87 C15 C(C[6]C[6]N[6]H)(H)3 +F87 C16 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,2|F<1>} +F87 C17 C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +F87 C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(F){1|C<3>,1|F<1>,1|N<3>} +F87 C19 C[6a](C[6a]C[6a]F)2(OH){1|C<3>,2|H<1>} +F87 C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(F){1|C<3>,1|F<1>,1|N<3>} +F87 C21 C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +F87 N1 N[6a](C[6,6a]C[6,6a]N[6])(C[6a]N[6a]N){1|C<3>,1|N<3>,2|C<4>} +F87 C1 C[6a](N[6a]C[6,6a])(N[6a]C[6a])(NC[6a]H){1|C<3>,1|H<1>,1|N<3>} +F87 C2 C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|N<2>,2|N<3>} +F87 N3 N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCHH){1|C<4>,1|N<3>,2|H<1>,2|N<2>} +F87 N4 N[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6]CH)(CCHH){1|N<3>,1|O<1>,2|C<3>} +F87 O1 O(C[6]C[6]N[6]) +F87 C13 C(CCCH)(H)3 +F87 C14 C(CCCH)(H)3 +F87 N5 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +F87 F1 F(C[6a]C[6a]2) +F87 F2 F(C[6a]C[6a]2) +F87 O2 O(C[6a]C[6a]2)(H) +F87 H1 H(C[6]C[6]N[6]C) +F87 H2 H(CN[6]CH) +F87 H3 H(CN[6]CH) +F87 H4 H(CC) +F87 H5 H(CN[6]CH) +F87 H6 H(CN[6]CH) +F87 H7 H(CCCH) +F87 H8 H(CCCH) +F87 H9 H(CC3) +F87 H10 H(CC[6]HH) +F87 H11 H(CC[6]HH) +F87 H12 H(CC[6]HH) +F87 H13 H(C[6a]C[6a]2) +F87 H14 H(C[6a]C[6a]2) +F87 H15 H(C[6a]C[6,6a]N[6a]) +F87 H16 H(CCHH) +F87 H17 H(CCHH) +F87 H18 H(CCHH) +F87 H19 H(CCHH) +F87 H20 H(CCHH) +F87 H21 H(CCHH) +F87 H22 H(NC[6a]2) +F87 H23 H(OC[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -F87 C8 C9 TRIPLE n 1.177 0.0110 1.177 0.0110 -F87 N2 C2 DOUBLE y 1.328 0.0100 1.328 0.0100 -F87 N2 C1 SINGLE y 1.343 0.0119 1.343 0.0119 -F87 C7 C8 SINGLE n 1.466 0.0100 1.466 0.0100 -F87 C1 N5 SINGLE n 1.353 0.0130 1.353 0.0130 -F87 C16 N5 SINGLE n 1.413 0.0102 1.413 0.0102 -F87 C3 C2 SINGLE y 1.402 0.0200 1.402 0.0200 -F87 C16 C21 SINGLE y 1.390 0.0100 1.390 0.0100 -F87 C20 C21 DOUBLE y 1.372 0.0100 1.372 0.0100 -F87 N1 C1 DOUBLE y 1.343 0.0120 1.343 0.0120 -F87 C16 C17 DOUBLE y 1.390 0.0100 1.390 0.0100 -F87 C20 F1 SINGLE n 1.352 0.0137 1.352 0.0137 -F87 C7 N3 SINGLE n 1.465 0.0100 1.465 0.0100 -F87 C19 C20 SINGLE y 1.385 0.0100 1.385 0.0100 -F87 C3 N3 SINGLE n 1.414 0.0133 1.414 0.0133 -F87 C3 C4 DOUBLE y 1.421 0.0200 1.421 0.0200 -F87 C17 C18 SINGLE y 1.372 0.0100 1.372 0.0100 -F87 C4 N1 SINGLE y 1.345 0.0100 1.345 0.0100 -F87 C5 N3 SINGLE n 1.370 0.0100 1.370 0.0100 -F87 C18 C19 DOUBLE y 1.385 0.0100 1.385 0.0100 -F87 C19 O2 SINGLE n 1.374 0.0155 1.374 0.0155 -F87 C4 N4 SINGLE n 1.382 0.0200 1.382 0.0200 -F87 C18 F2 SINGLE n 1.352 0.0137 1.352 0.0137 -F87 C5 O1 DOUBLE n 1.225 0.0100 1.225 0.0100 -F87 C5 C6 SINGLE n 1.513 0.0112 1.513 0.0112 -F87 C6 N4 SINGLE n 1.475 0.0163 1.475 0.0163 -F87 C10 N4 SINGLE n 1.474 0.0100 1.474 0.0100 -F87 C6 C15 SINGLE n 1.517 0.0114 1.517 0.0114 -F87 C10 C11 SINGLE n 1.520 0.0149 1.520 0.0149 -F87 C11 C12 SINGLE n 1.527 0.0183 1.527 0.0183 -F87 C12 C14 SINGLE n 1.521 0.0151 1.521 0.0151 -F87 C12 C13 SINGLE n 1.521 0.0151 1.521 0.0151 -F87 C6 H1 SINGLE n 1.089 0.0100 0.991 0.0170 -F87 C7 H2 SINGLE n 1.089 0.0100 0.970 0.0100 -F87 C7 H3 SINGLE n 1.089 0.0100 0.970 0.0100 -F87 C9 H4 SINGLE n 1.048 0.0100 0.950 0.0200 -F87 C10 H5 SINGLE n 1.089 0.0100 0.984 0.0191 -F87 C10 H6 SINGLE n 1.089 0.0100 0.984 0.0191 -F87 C11 H7 SINGLE n 1.089 0.0100 0.975 0.0100 -F87 C11 H8 SINGLE n 1.089 0.0100 0.975 0.0100 -F87 C12 H9 SINGLE n 1.089 0.0100 0.989 0.0162 -F87 C15 H10 SINGLE n 1.089 0.0100 0.973 0.0189 -F87 C15 H11 SINGLE n 1.089 0.0100 0.973 0.0189 -F87 C15 H12 SINGLE n 1.089 0.0100 0.973 0.0189 -F87 C17 H13 SINGLE n 1.082 0.0130 0.930 0.0100 -F87 C21 H14 SINGLE n 1.082 0.0130 0.930 0.0100 -F87 C2 H15 SINGLE n 1.082 0.0130 0.939 0.0199 -F87 C13 H16 SINGLE n 1.089 0.0100 0.973 0.0146 -F87 C13 H17 SINGLE n 1.089 0.0100 0.973 0.0146 -F87 C13 H18 SINGLE n 1.089 0.0100 0.973 0.0146 -F87 C14 H19 SINGLE n 1.089 0.0100 0.973 0.0146 -F87 C14 H20 SINGLE n 1.089 0.0100 0.973 0.0146 -F87 C14 H21 SINGLE n 1.089 0.0100 0.973 0.0146 -F87 N5 H22 SINGLE n 1.016 0.0100 0.874 0.0200 -F87 O2 H23 SINGLE n 0.966 0.0059 0.861 0.0200 +F87 C8 C9 TRIPLE n 1.176 0.0100 1.176 0.0100 +F87 N2 C2 DOUBLE y 1.324 0.0117 1.324 0.0117 +F87 N2 C1 SINGLE y 1.347 0.0117 1.347 0.0117 +F87 C7 C8 SINGLE n 1.465 0.0100 1.465 0.0100 +F87 C1 N5 SINGLE n 1.357 0.0123 1.357 0.0123 +F87 C16 N5 SINGLE n 1.414 0.0100 1.414 0.0100 +F87 C3 C2 SINGLE y 1.395 0.0140 1.395 0.0140 +F87 C16 C21 SINGLE y 1.390 0.0106 1.390 0.0106 +F87 C20 C21 DOUBLE y 1.372 0.0100 1.372 0.0100 +F87 N1 C1 DOUBLE y 1.341 0.0129 1.341 0.0129 +F87 C16 C17 DOUBLE y 1.390 0.0106 1.390 0.0106 +F87 C20 F1 SINGLE n 1.354 0.0100 1.354 0.0100 +F87 C7 N3 SINGLE n 1.466 0.0100 1.466 0.0100 +F87 C19 C20 SINGLE y 1.386 0.0100 1.386 0.0100 +F87 C3 N3 SINGLE n 1.422 0.0100 1.422 0.0100 +F87 C3 C4 DOUBLE y 1.420 0.0200 1.420 0.0200 +F87 C17 C18 SINGLE y 1.372 0.0100 1.372 0.0100 +F87 C4 N1 SINGLE y 1.345 0.0142 1.345 0.0142 +F87 C5 N3 SINGLE n 1.364 0.0100 1.364 0.0100 +F87 C18 C19 DOUBLE y 1.386 0.0100 1.386 0.0100 +F87 C19 O2 SINGLE n 1.348 0.0144 1.348 0.0144 +F87 C4 N4 SINGLE n 1.383 0.0200 1.383 0.0200 +F87 C18 F2 SINGLE n 1.354 0.0100 1.354 0.0100 +F87 C5 O1 DOUBLE n 1.221 0.0100 1.221 0.0100 +F87 C5 C6 SINGLE n 1.511 0.0127 1.511 0.0127 +F87 C6 N4 SINGLE n 1.479 0.0154 1.479 0.0154 +F87 C10 N4 SINGLE n 1.474 0.0100 1.474 0.0100 +F87 C6 C15 SINGLE n 1.527 0.0100 1.527 0.0100 +F87 C10 C11 SINGLE n 1.518 0.0166 1.518 0.0166 +F87 C11 C12 SINGLE n 1.525 0.0119 1.525 0.0119 +F87 C12 C14 SINGLE n 1.519 0.0200 1.519 0.0200 +F87 C12 C13 SINGLE n 1.519 0.0200 1.519 0.0200 +F87 C6 H1 SINGLE n 1.092 0.0100 0.994 0.0100 +F87 C7 H2 SINGLE n 1.092 0.0100 0.975 0.0100 +F87 C7 H3 SINGLE n 1.092 0.0100 0.975 0.0100 +F87 C9 H4 SINGLE n 1.044 0.0220 0.953 0.0200 +F87 C10 H5 SINGLE n 1.092 0.0100 0.987 0.0200 +F87 C10 H6 SINGLE n 1.092 0.0100 0.987 0.0200 +F87 C11 H7 SINGLE n 1.092 0.0100 0.973 0.0100 +F87 C11 H8 SINGLE n 1.092 0.0100 0.973 0.0100 +F87 C12 H9 SINGLE n 1.092 0.0100 0.992 0.0164 +F87 C15 H10 SINGLE n 1.092 0.0100 0.972 0.0188 +F87 C15 H11 SINGLE n 1.092 0.0100 0.972 0.0188 +F87 C15 H12 SINGLE n 1.092 0.0100 0.972 0.0188 +F87 C17 H13 SINGLE n 1.085 0.0150 0.930 0.0100 +F87 C21 H14 SINGLE n 1.085 0.0150 0.930 0.0100 +F87 C2 H15 SINGLE n 1.085 0.0150 0.946 0.0182 +F87 C13 H16 SINGLE n 1.092 0.0100 0.972 0.0156 +F87 C13 H17 SINGLE n 1.092 0.0100 0.972 0.0156 +F87 C13 H18 SINGLE n 1.092 0.0100 0.972 0.0156 +F87 C14 H19 SINGLE n 1.092 0.0100 0.972 0.0156 +F87 C14 H20 SINGLE n 1.092 0.0100 0.972 0.0156 +F87 C14 H21 SINGLE n 1.092 0.0100 0.972 0.0156 +F87 N5 H22 SINGLE n 1.013 0.0120 0.876 0.0200 +F87 O2 H23 SINGLE n 0.966 0.0059 0.858 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -146,101 +205,102 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -F87 C2 N2 C1 117.282 1.50 -F87 C2 C3 N3 122.308 1.55 -F87 C2 C3 C4 116.935 1.50 -F87 N3 C3 C4 120.757 1.50 -F87 C3 C4 N1 121.319 1.74 -F87 C3 C4 N4 120.685 1.50 -F87 N1 C4 N4 117.996 1.73 -F87 N3 C5 O1 121.769 1.50 -F87 N3 C5 C6 117.242 1.63 -F87 O1 C5 C6 120.978 2.03 -F87 C5 C6 N4 111.615 2.21 -F87 C5 C6 C15 111.001 1.50 -F87 C5 C6 H1 107.251 2.05 -F87 N4 C6 C15 110.271 2.01 -F87 N4 C6 H1 107.027 1.50 -F87 C15 C6 H1 107.754 1.50 -F87 C8 C7 N3 112.965 1.86 -F87 C8 C7 H2 108.990 1.50 -F87 C8 C7 H3 108.990 1.50 -F87 N3 C7 H2 108.601 1.50 -F87 N3 C7 H3 108.601 1.50 -F87 H2 C7 H3 107.179 1.50 -F87 C9 C8 C7 178.633 1.50 -F87 C8 C9 H4 179.497 1.50 -F87 N4 C10 C11 114.361 1.65 -F87 N4 C10 H5 108.783 1.50 -F87 N4 C10 H6 108.783 1.50 -F87 C11 C10 H5 109.078 1.50 -F87 C11 C10 H6 109.078 1.50 -F87 H5 C10 H6 107.849 1.50 -F87 C10 C11 C12 113.118 1.61 -F87 C10 C11 H7 109.057 1.50 -F87 C10 C11 H8 109.057 1.50 -F87 C12 C11 H7 108.998 1.50 -F87 C12 C11 H8 108.998 1.50 -F87 H7 C11 H8 107.715 1.50 -F87 C11 C12 C14 111.365 2.00 -F87 C11 C12 C13 111.365 2.00 -F87 C11 C12 H9 107.675 1.50 -F87 C14 C12 C13 110.507 1.50 -F87 C14 C12 H9 108.052 1.50 -F87 C13 C12 H9 108.052 1.50 -F87 C6 C15 H10 109.652 1.50 -F87 C6 C15 H11 109.652 1.50 -F87 C6 C15 H12 109.652 1.50 -F87 H10 C15 H11 109.356 1.50 -F87 H10 C15 H12 109.356 1.50 -F87 H11 C15 H12 109.356 1.50 -F87 N5 C16 C21 119.891 2.70 -F87 N5 C16 C17 119.891 2.70 -F87 C21 C16 C17 120.218 2.01 -F87 C16 C17 C18 118.782 1.50 -F87 C16 C17 H13 120.284 1.50 -F87 C18 C17 H13 120.935 1.50 -F87 C17 C18 C19 121.965 1.50 -F87 C17 C18 F2 119.178 1.50 -F87 C19 C18 F2 118.856 1.50 -F87 C20 C19 C18 118.289 1.50 -F87 C20 C19 O2 120.856 3.00 -F87 C18 C19 O2 120.856 3.00 -F87 C21 C20 F1 119.178 1.50 -F87 C21 C20 C19 121.965 1.50 -F87 F1 C20 C19 118.856 1.50 -F87 C16 C21 C20 118.782 1.50 -F87 C16 C21 H14 120.284 1.50 -F87 C20 C21 H14 120.935 1.50 -F87 C1 N1 C4 117.457 1.50 -F87 N2 C1 N5 117.522 2.95 -F87 N2 C1 N1 125.271 1.50 -F87 N5 C1 N1 117.207 2.85 -F87 N2 C2 C3 121.737 1.50 -F87 N2 C2 H15 119.194 1.50 -F87 C3 C2 H15 119.070 1.50 -F87 C7 N3 C3 119.179 1.56 -F87 C7 N3 C5 118.681 1.66 -F87 C3 N3 C5 122.140 1.51 -F87 C4 N4 C6 120.567 3.00 -F87 C4 N4 C10 121.191 1.56 -F87 C6 N4 C10 118.242 1.78 -F87 C12 C13 H16 109.488 1.50 -F87 C12 C13 H17 109.488 1.50 -F87 C12 C13 H18 109.488 1.50 -F87 H16 C13 H17 109.411 1.50 -F87 H16 C13 H18 109.411 1.50 -F87 H17 C13 H18 109.411 1.50 -F87 C12 C14 H19 109.488 1.50 -F87 C12 C14 H20 109.488 1.50 -F87 C12 C14 H21 109.488 1.50 -F87 H19 C14 H20 109.411 1.50 -F87 H19 C14 H21 109.411 1.50 -F87 H20 C14 H21 109.411 1.50 -F87 C1 N5 C16 129.051 2.10 -F87 C1 N5 H22 115.032 1.60 -F87 C16 N5 H22 115.917 1.50 -F87 C19 O2 H23 120.000 3.00 +F87 C2 N2 C1 116.311 1.50 +F87 C2 C3 N3 122.100 2.38 +F87 C2 C3 C4 117.534 1.50 +F87 N3 C3 C4 120.365 2.18 +F87 C3 C4 N1 121.645 3.00 +F87 C3 C4 N4 120.683 2.18 +F87 N1 C4 N4 117.672 1.50 +F87 N3 C5 O1 121.317 1.50 +F87 N3 C5 C6 116.482 3.00 +F87 O1 C5 C6 122.201 1.70 +F87 C5 C6 N4 112.897 3.00 +F87 C5 C6 C15 111.156 1.50 +F87 C5 C6 H1 108.460 1.50 +F87 N4 C6 C15 112.026 3.00 +F87 N4 C6 H1 107.341 1.50 +F87 C15 C6 H1 107.897 1.50 +F87 C8 C7 N3 112.905 1.50 +F87 C8 C7 H2 109.064 1.50 +F87 C8 C7 H3 109.064 1.50 +F87 N3 C7 H2 108.911 1.50 +F87 N3 C7 H3 108.911 1.50 +F87 H2 C7 H3 107.887 1.50 +F87 C9 C8 C7 180.000 3.00 +F87 C8 C9 H4 180.000 3.00 +F87 N4 C10 C11 114.007 3.00 +F87 N4 C10 H5 108.866 1.50 +F87 N4 C10 H6 108.866 1.50 +F87 C11 C10 H5 109.255 1.50 +F87 C11 C10 H6 109.255 1.50 +F87 H5 C10 H6 107.864 1.50 +F87 C10 C11 C12 113.043 3.00 +F87 C10 C11 H7 109.191 1.50 +F87 C10 C11 H8 109.191 1.50 +F87 C12 C11 H7 108.969 1.50 +F87 C12 C11 H8 108.969 1.50 +F87 H7 C11 H8 107.686 1.50 +F87 C11 C12 C14 108.364 3.00 +F87 C11 C12 C13 108.364 3.00 +F87 C11 C12 H9 110.391 3.00 +F87 C14 C12 C13 110.647 1.82 +F87 C14 C12 H9 107.962 1.81 +F87 C13 C12 H9 107.962 1.81 +F87 C6 C15 H10 109.570 1.50 +F87 C6 C15 H11 109.570 1.50 +F87 C6 C15 H12 109.570 1.50 +F87 H10 C15 H11 109.376 1.50 +F87 H10 C15 H12 109.376 1.50 +F87 H11 C15 H12 109.376 1.50 +F87 N5 C16 C21 119.956 3.00 +F87 N5 C16 C17 119.956 3.00 +F87 C21 C16 C17 120.088 3.00 +F87 C16 C17 C18 118.804 1.50 +F87 C16 C17 H13 120.267 1.50 +F87 C18 C17 H13 120.929 1.50 +F87 C17 C18 C19 122.217 1.50 +F87 C17 C18 F2 118.961 1.50 +F87 C19 C18 F2 118.823 1.50 +F87 C20 C19 C18 117.872 2.53 +F87 C20 C19 O2 121.064 3.00 +F87 C18 C19 O2 121.064 3.00 +F87 C21 C20 F1 118.961 1.50 +F87 C21 C20 C19 122.217 1.50 +F87 F1 C20 C19 118.823 1.50 +F87 C16 C21 C20 118.804 1.50 +F87 C16 C21 H14 120.267 1.50 +F87 C20 C21 H14 120.929 1.50 +F87 C1 N1 C4 117.910 1.50 +F87 N2 C1 N5 117.774 3.00 +F87 N2 C1 N1 124.562 1.59 +F87 N5 C1 N1 117.665 3.00 +F87 N2 C2 C3 122.039 1.50 +F87 N2 C2 H15 118.167 1.50 +F87 C3 C2 H15 119.794 3.00 +F87 C7 N3 C3 119.580 1.50 +F87 C7 N3 C5 118.153 1.50 +F87 C3 N3 C5 122.253 2.20 +F87 C4 N4 C6 120.308 3.00 +F87 C4 N4 C10 121.133 2.85 +F87 C6 N4 C10 118.559 3.00 +F87 C12 C13 H16 109.527 1.50 +F87 C12 C13 H17 109.527 1.50 +F87 C12 C13 H18 109.527 1.50 +F87 H16 C13 H17 109.390 1.50 +F87 H16 C13 H18 109.390 1.50 +F87 H17 C13 H18 109.390 1.50 +F87 C12 C14 H19 109.527 1.50 +F87 C12 C14 H20 109.527 1.50 +F87 C12 C14 H21 109.527 1.50 +F87 H19 C14 H20 109.390 1.50 +F87 H19 C14 H21 109.390 1.50 +F87 H20 C14 H21 109.390 1.50 +F87 C1 N5 C16 129.226 3.00 +F87 C1 N5 H22 114.766 3.00 +F87 C16 N5 H22 116.008 3.00 +F87 C19 O2 H23 111.516 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -251,35 +311,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -F87 const_36 N5 C1 N2 C2 180.000 10.0 2 -F87 const_21 C3 C2 N2 C1 0.000 10.0 2 -F87 sp3_sp3_43 C11 C12 C13 H16 60.000 10.0 3 -F87 sp3_sp3_31 C11 C12 C14 H19 180.000 10.0 3 -F87 const_39 N5 C16 C17 C18 180.000 10.0 2 -F87 const_sp2_sp2_3 N5 C16 C21 C20 180.000 5.0 2 -F87 sp2_sp2_17 C21 C16 N5 C1 180.000 5.0 2 -F87 const_18 C16 C17 C18 F2 180.000 10.0 2 -F87 const_16 F2 C18 C19 O2 0.000 10.0 2 -F87 const_12 O2 C19 C20 F1 0.000 10.0 2 -F87 sp2_sp2_21 C20 C19 O2 H23 180.000 5.0 2 -F87 const_sp2_sp2_7 F1 C20 C21 C16 180.000 5.0 2 -F87 const_34 N5 C1 N1 C4 180.000 10.0 2 -F87 sp2_sp2_13 N2 C1 N5 C16 180.000 5.0 2 -F87 const_27 C2 C3 C4 N1 0.000 10.0 2 -F87 const_24 N2 C2 C3 N3 180.000 10.0 2 -F87 sp2_sp2_4 C2 C3 N3 C7 0.000 5.0 2 -F87 const_31 C3 C4 N1 C1 0.000 10.0 2 -F87 sp2_sp2_10 C3 C4 N4 C10 180.000 5.0 2 -F87 sp2_sp2_8 O1 C5 N3 C7 0.000 5.0 2 -F87 sp2_sp3_5 O1 C5 C6 C15 -60.000 10.0 6 -F87 sp3_sp3_4 H10 C15 C6 C5 180.000 10.0 3 -F87 sp2_sp3_11 C10 N4 C6 C15 -60.000 10.0 6 -F87 sp2_sp3_14 C3 N3 C7 C8 -90.000 10.0 6 -F87 sp3_sp3_1 C9 C8 C7 N3 180.000 10.0 3 -F87 other_tor_1 C7 C8 C9 H4 180.000 10.0 1 -F87 sp2_sp3_20 C4 N4 C10 C11 -90.000 10.0 6 -F87 sp3_sp3_13 N4 C10 C11 C12 180.000 10.0 3 -F87 sp3_sp3_23 C10 C11 C12 C14 -60.000 10.0 3 +F87 const_0 N5 C1 N2 C2 180.000 0.0 1 +F87 const_1 C3 C2 N2 C1 0.000 0.0 1 +F87 sp3_sp3_1 C11 C12 C13 H16 60.000 10.0 3 +F87 sp3_sp3_2 C11 C12 C14 H19 180.000 10.0 3 +F87 const_2 N5 C16 C17 C18 180.000 0.0 1 +F87 const_3 N5 C16 C21 C20 180.000 0.0 1 +F87 sp2_sp2_1 C21 C16 N5 C1 180.000 5.0 2 +F87 const_4 C16 C17 C18 F2 180.000 0.0 1 +F87 const_5 F2 C18 C19 O2 0.000 0.0 1 +F87 const_6 O2 C19 C20 F1 0.000 0.0 1 +F87 sp2_sp2_2 C20 C19 O2 H23 180.000 5.0 2 +F87 const_7 F1 C20 C21 C16 180.000 0.0 1 +F87 const_8 N5 C1 N1 C4 180.000 0.0 1 +F87 sp2_sp2_3 N2 C1 N5 C16 180.000 5.0 2 +F87 const_9 C2 C3 C4 N1 0.000 0.0 1 +F87 const_10 N2 C2 C3 N3 180.000 0.0 1 +F87 sp2_sp2_4 C2 C3 N3 C7 0.000 5.0 1 +F87 const_11 C3 C4 N1 C1 0.000 0.0 1 +F87 sp2_sp2_5 C3 C4 N4 C10 180.000 5.0 1 +F87 sp2_sp2_6 O1 C5 N3 C7 0.000 5.0 1 +F87 sp2_sp3_1 O1 C5 C6 C15 -60.000 20.0 6 +F87 sp3_sp3_3 H10 C15 C6 C5 180.000 10.0 3 +F87 sp2_sp3_2 C10 N4 C6 C15 -60.000 20.0 6 +F87 sp2_sp3_3 C3 N3 C7 C8 -90.000 20.0 6 +F87 sp2_sp3_4 C4 N4 C10 C11 -90.000 20.0 6 +F87 sp3_sp3_4 N4 C10 C11 C12 180.000 10.0 3 +F87 sp3_sp3_5 C10 C11 C12 C14 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -288,70 +347,97 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -F87 chir_1 C6 N4 C5 C15 negative -F87 chir_2 C12 C11 C14 C13 both +F87 chir_1 C6 N4 C5 C15 negative +F87 chir_2 C12 C11 C14 C13 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -F87 plan-1 C1 0.020 -F87 plan-1 C2 0.020 -F87 plan-1 C3 0.020 -F87 plan-1 C4 0.020 -F87 plan-1 H15 0.020 -F87 plan-1 N1 0.020 -F87 plan-1 N2 0.020 -F87 plan-1 N3 0.020 -F87 plan-1 N4 0.020 -F87 plan-1 N5 0.020 -F87 plan-2 C16 0.020 -F87 plan-2 C17 0.020 -F87 plan-2 C18 0.020 -F87 plan-2 C19 0.020 -F87 plan-2 C20 0.020 -F87 plan-2 C21 0.020 -F87 plan-2 F1 0.020 -F87 plan-2 F2 0.020 -F87 plan-2 H13 0.020 -F87 plan-2 H14 0.020 -F87 plan-2 N5 0.020 -F87 plan-2 O2 0.020 -F87 plan-3 C5 0.020 -F87 plan-3 C6 0.020 -F87 plan-3 N3 0.020 -F87 plan-3 O1 0.020 -F87 plan-4 C3 0.020 -F87 plan-4 C5 0.020 -F87 plan-4 C7 0.020 -F87 plan-4 N3 0.020 -F87 plan-5 C10 0.020 -F87 plan-5 C4 0.020 -F87 plan-5 C6 0.020 -F87 plan-5 N4 0.020 -F87 plan-6 C1 0.020 -F87 plan-6 C16 0.020 -F87 plan-6 H22 0.020 -F87 plan-6 N5 0.020 +F87 plan-1 C1 0.020 +F87 plan-1 C2 0.020 +F87 plan-1 C3 0.020 +F87 plan-1 C4 0.020 +F87 plan-1 H15 0.020 +F87 plan-1 N1 0.020 +F87 plan-1 N2 0.020 +F87 plan-1 N3 0.020 +F87 plan-1 N4 0.020 +F87 plan-1 N5 0.020 +F87 plan-2 C16 0.020 +F87 plan-2 C17 0.020 +F87 plan-2 C18 0.020 +F87 plan-2 C19 0.020 +F87 plan-2 C20 0.020 +F87 plan-2 C21 0.020 +F87 plan-2 F1 0.020 +F87 plan-2 F2 0.020 +F87 plan-2 H13 0.020 +F87 plan-2 H14 0.020 +F87 plan-2 N5 0.020 +F87 plan-2 O2 0.020 +F87 plan-3 C5 0.020 +F87 plan-3 C6 0.020 +F87 plan-3 N3 0.020 +F87 plan-3 O1 0.020 +F87 plan-4 C3 0.020 +F87 plan-4 C5 0.020 +F87 plan-4 C7 0.020 +F87 plan-4 N3 0.020 +F87 plan-5 C10 0.020 +F87 plan-5 C4 0.020 +F87 plan-5 C6 0.020 +F87 plan-5 N4 0.020 +F87 plan-6 C1 0.020 +F87 plan-6 C16 0.020 +F87 plan-6 H22 0.020 +F87 plan-6 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +F87 ring-1 N2 YES +F87 ring-1 C3 YES +F87 ring-1 C4 YES +F87 ring-1 N1 YES +F87 ring-1 C1 YES +F87 ring-1 C2 YES +F87 ring-2 C16 YES +F87 ring-2 C17 YES +F87 ring-2 C18 YES +F87 ring-2 C19 YES +F87 ring-2 C20 YES +F87 ring-2 C21 YES +F87 ring-3 C3 NO +F87 ring-3 C4 NO +F87 ring-3 C5 NO +F87 ring-3 C6 NO +F87 ring-3 N3 NO +F87 ring-3 N4 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -F87 SMILES ACDLabs 12.01 n2cc1N(C(=O)C(C)N(c1nc2Nc3cc(F)c(O)c(c3)F)CCC(C)C)CC#C -F87 InChI InChI 1.03 InChI=1S/C21H23F2N5O2/c1-5-7-28-17-11-24-21(25-14-9-15(22)18(29)16(23)10-14)26-19(17)27(8-6-12(2)3)13(4)20(28)30/h1,9-13,29H,6-8H2,2-4H3,(H,24,25,26)/t13-/m1/s1 -F87 InChIKey InChI 1.03 IHZPRIAIJQSUAF-CYBMUJFWSA-N -F87 SMILES_CANONICAL CACTVS 3.385 CC(C)CCN1[C@H](C)C(=O)N(CC#C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12 -F87 SMILES CACTVS 3.385 CC(C)CCN1[CH](C)C(=O)N(CC#C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12 -F87 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C[C@@H]1C(=O)N(c2cnc(nc2N1CCC(C)C)Nc3cc(c(c(c3)F)O)F)CC#C -F87 SMILES "OpenEye OEToolkits" 2.0.6 CC1C(=O)N(c2cnc(nc2N1CCC(C)C)Nc3cc(c(c(c3)F)O)F)CC#C +F87 SMILES ACDLabs 12.01 "n2cc1N(C(=O)C(C)N(c1nc2Nc3cc(F)c(O)c(c3)F)CCC(C)C)CC#C" +F87 InChI InChI 1.03 "InChI=1S/C21H23F2N5O2/c1-5-7-28-17-11-24-21(25-14-9-15(22)18(29)16(23)10-14)26-19(17)27(8-6-12(2)3)13(4)20(28)30/h1,9-13,29H,6-8H2,2-4H3,(H,24,25,26)/t13-/m1/s1" +F87 InChIKey InChI 1.03 IHZPRIAIJQSUAF-CYBMUJFWSA-N +F87 SMILES_CANONICAL CACTVS 3.385 "CC(C)CCN1[C@H](C)C(=O)N(CC#C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12" +F87 SMILES CACTVS 3.385 "CC(C)CCN1[CH](C)C(=O)N(CC#C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12" +F87 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1C(=O)N(c2cnc(nc2N1CCC(C)C)Nc3cc(c(c(c3)F)O)F)CC#C" +F87 SMILES "OpenEye OEToolkits" 2.0.6 "CC1C(=O)N(c2cnc(nc2N1CCC(C)C)Nc3cc(c(c(c3)F)O)F)CC#C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -F87 acedrg 243 "dictionary generator" -F87 acedrg_database 11 "data source" -F87 rdkit 2017.03.2 "Chemoinformatics tool" -F87 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +F87 acedrg 326 "dictionary generator" +F87 acedrg_database 12 "data source" +F87 rdkit 2023.03.3 "Chemoinformatics tool" +F87 servalcat 0.4.120 'optimization tool' diff --git a/f/F8Y.cif b/f/F8Y.cif index e0de9971d..736f1e898 100644 --- a/f/F8Y.cif +++ b/f/F8Y.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,119 +7,170 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -F8Y F8Y (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-8-ethyl-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one NON-POLYMER 44 27 . -# +F8Y F8Y "(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-8-ethyl-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one" NON-POLYMER 44 27 . + data_comp_F8Y -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -F8Y C4 C CR6 0 25.363 0.665 13.436 -F8Y C14 C CH2 0 29.471 4.322 16.212 -F8Y C5 C CR16 0 25.727 1.802 12.751 -F8Y C6 C CR6 0 27.079 2.041 12.511 -F8Y C11 C CH1 0 30.567 6.559 15.757 -F8Y C7 C CR6 0 28.215 4.263 12.215 -F8Y C8 C CR66 0 29.356 5.351 13.915 -F8Y C9 C CR66 0 29.711 6.405 13.002 -F8Y C10 C CR16 0 29.238 6.248 11.660 -F8Y C12 C CR6 0 31.121 7.481 14.686 -F8Y C13 C CH3 0 29.741 7.343 16.763 -F8Y N1 N NH1 0 27.466 3.205 11.806 -F8Y N2 N NRD6 0 28.611 4.303 13.504 -F8Y C3 C CR6 0 26.304 -0.249 13.890 -F8Y N3 N NRD6 0 28.504 5.201 11.288 -F8Y C1 C CR16 0 28.047 1.139 12.954 -F8Y C2 C CR6 0 27.644 0.013 13.635 -F8Y F1 F F 0 24.054 0.428 13.674 -F8Y O1 O OH1 0 25.922 -1.379 14.572 -F8Y F2 F F 0 28.576 -0.864 14.070 -F8Y N4 N NR6 0 29.780 5.402 15.252 -F8Y N5 N NR6 0 30.505 7.503 13.453 -F8Y O2 O O 0 32.048 8.231 14.973 -F8Y C15 C CH3 0 28.049 4.345 16.719 -F8Y C16 C CH2 0 30.735 8.659 12.570 -F8Y C17 C CSP 0 31.807 8.435 11.596 -F8Y C18 C CSP 0 32.668 8.248 10.812 -F8Y H1 H H 0 30.078 4.397 16.983 -F8Y H2 H H 0 29.643 3.453 15.784 -F8Y H3 H H 0 25.085 2.405 12.453 -F8Y H4 H H 0 31.349 6.188 16.238 -F8Y H5 H H 0 29.440 6.900 11.021 -F8Y H6 H H 0 28.862 7.529 16.390 -F8Y H7 H H 0 30.187 8.183 16.972 -F8Y H8 H H 0 29.641 6.823 17.580 -F8Y H9 H H 0 27.177 3.254 10.981 -F8Y H10 H H 0 28.948 1.301 12.791 -F8Y H11 H H 0 26.281 -1.566 15.332 -F8Y H12 H H 0 27.796 3.459 17.011 -F8Y H13 H H 0 27.457 4.631 16.010 -F8Y H14 H H 0 27.981 4.961 17.461 -F8Y H15 H H 0 30.952 9.438 13.106 -F8Y H16 H H 0 29.913 8.867 12.099 -F8Y H17 H H 0 33.369 8.106 10.184 +F8Y C4 C1 C CR6 0 5.181 1.785 0.762 +F8Y C14 C2 C CH2 0 -2.575 -1.726 1.633 +F8Y C5 C3 C CR16 0 3.882 1.379 0.590 +F8Y C6 C4 C CR6 0 3.464 0.159 1.121 +F8Y C11 C5 C CH1 0 -3.551 -1.106 -0.681 +F8Y C7 C6 C CR6 0 1.034 -0.035 0.237 +F8Y C8 C7 C CR66 0 -1.240 -0.389 -0.074 +F8Y C9 C8 C CR66 0 -1.220 0.512 -1.196 +F8Y C10 C9 C CR16 0 0.027 1.110 -1.472 +F8Y C12 C10 C CR6 0 -3.635 0.184 -1.466 +F8Y C13 C11 C CH3 0 -3.485 -2.298 -1.636 +F8Y N1 N1 N NH1 0 2.139 -0.340 0.984 +F8Y N2 N2 N N20 0 -0.101 -0.652 0.600 +F8Y C3 C12 C CR6 0 6.118 1.017 1.432 +F8Y N3 N3 N N20 0 1.123 0.843 -0.779 +F8Y C1 C13 C CR16 0 4.392 -0.637 1.793 +F8Y C2 C14 C CR6 0 5.683 -0.197 1.939 +F8Y F1 F1 F F 0 5.565 2.979 0.252 +F8Y O1 O1 O OH1 0 7.387 1.459 1.570 +F8Y F2 F2 F F 0 6.568 -0.979 2.601 +F8Y N4 N4 N NH0 0 -2.429 -1.067 0.311 +F8Y N5 N5 N NH0 0 -2.457 0.761 -1.884 +F8Y O2 O2 O O 0 -4.729 0.642 -1.766 +F8Y C15 C15 C CH3 0 -2.053 -3.152 1.689 +F8Y C16 C16 C CH2 0 -2.525 1.717 -3.008 +F8Y C17 C17 C CSP 0 -2.641 3.108 -2.563 +F8Y C18 C18 C CSP 0 -2.737 4.223 -2.204 +F8Y H1 H1 H H 0 -3.521 -1.728 1.894 +F8Y H2 H2 H H 0 -2.103 -1.192 2.306 +F8Y H3 H3 H H 0 3.278 1.924 0.142 +F8Y H4 H4 H H 0 -4.398 -1.193 -0.167 +F8Y H5 H5 H H 0 0.114 1.724 -2.182 +F8Y H6 H6 H H 0 -3.436 -3.123 -1.124 +F8Y H7 H7 H H 0 -2.696 -2.221 -2.199 +F8Y H8 H8 H H 0 -4.280 -2.312 -2.195 +F8Y H9 H9 H H 0 1.969 -1.017 1.520 +F8Y H10 H10 H H 0 4.133 -1.457 2.145 +F8Y H11 H11 H H 0 7.896 0.916 2.000 +F8Y H12 H12 H H 0 -2.192 -3.512 2.577 +F8Y H13 H13 H H 0 -1.107 -3.158 1.484 +F8Y H14 H14 H H 0 -2.527 -3.696 1.044 +F8Y H15 H15 H H 0 -1.727 1.625 -3.560 +F8Y H16 H16 H H 0 -3.288 1.502 -3.575 +F8Y H17 H17 H H 0 -2.816 5.127 -1.913 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +F8Y C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(F){1|C<3>,1|F<1>,1|N<3>} +F8Y C14 C(N[6]C[6,6a]C[6])(CH3)(H)2 +F8Y C5 C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +F8Y C6 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,2|F<1>} +F8Y C11 C[6](N[6]C[6,6a]C)(C[6]N[6]O)(CH3)(H){1|C<3>,1|C<4>,1|N<2>} +F8Y C7 C[6a](N[6a]C[6,6a])(N[6a]C[6a])(NC[6a]H){1|C<3>,1|H<1>,1|N<3>} +F8Y C8 C[6,6a](C[6,6a]C[6a]N[6])(N[6a]C[6a])(N[6]C[6]C){1|C<3>,1|N<2>,1|N<3>,2|C<4>,2|H<1>} +F8Y C9 C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]H)(N[6]C[6]C){1|C<3>,1|O<1>,2|C<4>} +F8Y C10 C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|N<2>,2|N<3>} +F8Y C12 C[6](N[6]C[6,6a]C)(C[6]N[6]CH)(O){1|C<4>,2|C<3>} +F8Y C13 C(C[6]C[6]N[6]H)(H)3 +F8Y N1 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +F8Y N2 N[6a](C[6,6a]C[6,6a]N[6])(C[6a]N[6a]N){1|C<3>,1|N<3>,2|C<4>} +F8Y C3 C[6a](C[6a]C[6a]F)2(OH){1|C<3>,2|H<1>} +F8Y N3 N[6a](C[6a]C[6,6a]H)(C[6a]N[6a]N){1|C<3>,1|N<3>} +F8Y C1 C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +F8Y C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(F){1|C<3>,1|F<1>,1|N<3>} +F8Y F1 F(C[6a]C[6a]2) +F8Y O1 O(C[6a]C[6a]2)(H) +F8Y F2 F(C[6a]C[6a]2) +F8Y N4 N[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6]CH)(CCHH){1|N<3>,1|O<1>,2|C<3>} +F8Y N5 N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCHH){1|C<4>,1|N<3>,2|H<1>,2|N<2>} +F8Y O2 O(C[6]C[6]N[6]) +F8Y C15 C(CN[6]HH)(H)3 +F8Y C16 C(N[6]C[6,6a]C[6])(CC)(H)2 +F8Y C17 C(CN[6]HH)(CH) +F8Y C18 C(CC)(H) +F8Y H1 H(CN[6]CH) +F8Y H2 H(CN[6]CH) +F8Y H3 H(C[6a]C[6a]2) +F8Y H4 H(C[6]C[6]N[6]C) +F8Y H5 H(C[6a]C[6,6a]N[6a]) +F8Y H6 H(CC[6]HH) +F8Y H7 H(CC[6]HH) +F8Y H8 H(CC[6]HH) +F8Y H9 H(NC[6a]2) +F8Y H10 H(C[6a]C[6a]2) +F8Y H11 H(OC[6a]) +F8Y H12 H(CCHH) +F8Y H13 H(CCHH) +F8Y H14 H(CCHH) +F8Y H15 H(CN[6]CH) +F8Y H16 H(CN[6]CH) +F8Y H17 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -F8Y C17 C18 TRIPLE n 1.177 0.0110 1.177 0.0110 -F8Y C10 N3 DOUBLE y 1.328 0.0100 1.328 0.0100 -F8Y C7 N3 SINGLE y 1.343 0.0119 1.343 0.0119 -F8Y C16 C17 SINGLE n 1.466 0.0100 1.466 0.0100 -F8Y C9 C10 SINGLE y 1.402 0.0200 1.402 0.0200 -F8Y C7 N1 SINGLE n 1.353 0.0130 1.353 0.0130 -F8Y C6 N1 SINGLE n 1.413 0.0102 1.413 0.0102 -F8Y C5 C6 SINGLE y 1.390 0.0100 1.390 0.0100 -F8Y C4 C5 DOUBLE y 1.372 0.0100 1.372 0.0100 -F8Y C7 N2 DOUBLE y 1.343 0.0120 1.343 0.0120 -F8Y N5 C16 SINGLE n 1.465 0.0100 1.465 0.0100 -F8Y C6 C1 DOUBLE y 1.390 0.0100 1.390 0.0100 -F8Y C4 F1 SINGLE n 1.352 0.0137 1.352 0.0137 -F8Y C4 C3 SINGLE y 1.385 0.0100 1.385 0.0100 -F8Y C9 N5 SINGLE n 1.414 0.0133 1.414 0.0133 -F8Y C8 C9 DOUBLE y 1.421 0.0200 1.421 0.0200 -F8Y C12 N5 SINGLE n 1.370 0.0100 1.370 0.0100 -F8Y C8 N2 SINGLE y 1.345 0.0100 1.345 0.0100 -F8Y C1 C2 SINGLE y 1.372 0.0100 1.372 0.0100 -F8Y C8 N4 SINGLE n 1.382 0.0200 1.382 0.0200 -F8Y C3 C2 DOUBLE y 1.385 0.0100 1.385 0.0100 -F8Y C3 O1 SINGLE n 1.374 0.0155 1.374 0.0155 -F8Y C2 F2 SINGLE n 1.352 0.0137 1.352 0.0137 -F8Y C12 O2 DOUBLE n 1.225 0.0100 1.225 0.0100 -F8Y C11 C12 SINGLE n 1.513 0.0112 1.513 0.0112 -F8Y C11 N4 SINGLE n 1.475 0.0163 1.475 0.0163 -F8Y C14 N4 SINGLE n 1.474 0.0100 1.474 0.0100 -F8Y C11 C13 SINGLE n 1.517 0.0114 1.517 0.0114 -F8Y C14 C15 SINGLE n 1.508 0.0200 1.508 0.0200 -F8Y C14 H1 SINGLE n 1.089 0.0100 0.984 0.0191 -F8Y C14 H2 SINGLE n 1.089 0.0100 0.984 0.0191 -F8Y C5 H3 SINGLE n 1.082 0.0130 0.930 0.0100 -F8Y C11 H4 SINGLE n 1.089 0.0100 0.991 0.0170 -F8Y C10 H5 SINGLE n 1.082 0.0130 0.939 0.0199 -F8Y C13 H6 SINGLE n 1.089 0.0100 0.973 0.0189 -F8Y C13 H7 SINGLE n 1.089 0.0100 0.973 0.0189 -F8Y C13 H8 SINGLE n 1.089 0.0100 0.973 0.0189 -F8Y N1 H9 SINGLE n 1.016 0.0100 0.874 0.0200 -F8Y C1 H10 SINGLE n 1.082 0.0130 0.930 0.0100 -F8Y O1 H11 SINGLE n 0.966 0.0059 0.861 0.0200 -F8Y C15 H12 SINGLE n 1.089 0.0100 0.967 0.0131 -F8Y C15 H13 SINGLE n 1.089 0.0100 0.967 0.0131 -F8Y C15 H14 SINGLE n 1.089 0.0100 0.967 0.0131 -F8Y C16 H15 SINGLE n 1.089 0.0100 0.970 0.0100 -F8Y C16 H16 SINGLE n 1.089 0.0100 0.970 0.0100 -F8Y C18 H17 SINGLE n 1.048 0.0100 0.950 0.0200 +F8Y C17 C18 TRIPLE n 1.176 0.0100 1.176 0.0100 +F8Y C10 N3 DOUBLE y 1.324 0.0117 1.324 0.0117 +F8Y C7 N3 SINGLE y 1.347 0.0117 1.347 0.0117 +F8Y C16 C17 SINGLE n 1.465 0.0100 1.465 0.0100 +F8Y C9 C10 SINGLE y 1.395 0.0140 1.395 0.0140 +F8Y C7 N1 SINGLE n 1.357 0.0123 1.357 0.0123 +F8Y C6 N1 SINGLE n 1.414 0.0100 1.414 0.0100 +F8Y C5 C6 SINGLE y 1.390 0.0106 1.390 0.0106 +F8Y C4 C5 DOUBLE y 1.372 0.0100 1.372 0.0100 +F8Y C7 N2 DOUBLE y 1.341 0.0129 1.341 0.0129 +F8Y N5 C16 SINGLE n 1.466 0.0100 1.466 0.0100 +F8Y C6 C1 DOUBLE y 1.390 0.0106 1.390 0.0106 +F8Y C4 F1 SINGLE n 1.354 0.0100 1.354 0.0100 +F8Y C4 C3 SINGLE y 1.386 0.0100 1.386 0.0100 +F8Y C9 N5 SINGLE n 1.422 0.0100 1.422 0.0100 +F8Y C8 C9 DOUBLE y 1.420 0.0200 1.420 0.0200 +F8Y C12 N5 SINGLE n 1.364 0.0100 1.364 0.0100 +F8Y C8 N2 SINGLE y 1.345 0.0142 1.345 0.0142 +F8Y C1 C2 SINGLE y 1.372 0.0100 1.372 0.0100 +F8Y C8 N4 SINGLE n 1.383 0.0200 1.383 0.0200 +F8Y C3 C2 DOUBLE y 1.386 0.0100 1.386 0.0100 +F8Y C3 O1 SINGLE n 1.348 0.0144 1.348 0.0144 +F8Y C2 F2 SINGLE n 1.354 0.0100 1.354 0.0100 +F8Y C12 O2 DOUBLE n 1.221 0.0100 1.221 0.0100 +F8Y C11 C12 SINGLE n 1.511 0.0127 1.511 0.0127 +F8Y C11 N4 SINGLE n 1.479 0.0154 1.479 0.0154 +F8Y C14 N4 SINGLE n 1.472 0.0100 1.472 0.0100 +F8Y C11 C13 SINGLE n 1.527 0.0100 1.527 0.0100 +F8Y C14 C15 SINGLE n 1.510 0.0200 1.510 0.0200 +F8Y C14 H1 SINGLE n 1.092 0.0100 0.981 0.0119 +F8Y C14 H2 SINGLE n 1.092 0.0100 0.981 0.0119 +F8Y C5 H3 SINGLE n 1.085 0.0150 0.930 0.0100 +F8Y C11 H4 SINGLE n 1.092 0.0100 0.994 0.0100 +F8Y C10 H5 SINGLE n 1.085 0.0150 0.946 0.0182 +F8Y C13 H6 SINGLE n 1.092 0.0100 0.972 0.0188 +F8Y C13 H7 SINGLE n 1.092 0.0100 0.972 0.0188 +F8Y C13 H8 SINGLE n 1.092 0.0100 0.972 0.0188 +F8Y N1 H9 SINGLE n 1.013 0.0120 0.876 0.0200 +F8Y C1 H10 SINGLE n 1.085 0.0150 0.930 0.0100 +F8Y O1 H11 SINGLE n 0.966 0.0059 0.858 0.0200 +F8Y C15 H12 SINGLE n 1.092 0.0100 0.968 0.0137 +F8Y C15 H13 SINGLE n 1.092 0.0100 0.968 0.0137 +F8Y C15 H14 SINGLE n 1.092 0.0100 0.968 0.0137 +F8Y C16 H15 SINGLE n 1.092 0.0100 0.975 0.0100 +F8Y C16 H16 SINGLE n 1.092 0.0100 0.975 0.0100 +F8Y C18 H17 SINGLE n 1.044 0.0220 0.953 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -128,83 +178,84 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -F8Y C5 C4 F1 119.178 1.50 -F8Y C5 C4 C3 121.965 1.50 -F8Y F1 C4 C3 118.856 1.50 -F8Y N4 C14 C15 113.695 1.50 -F8Y N4 C14 H1 108.783 1.50 -F8Y N4 C14 H2 108.783 1.50 -F8Y C15 C14 H1 108.926 1.50 -F8Y C15 C14 H2 108.926 1.50 -F8Y H1 C14 H2 108.139 1.87 -F8Y C6 C5 C4 118.782 1.50 -F8Y C6 C5 H3 120.284 1.50 -F8Y C4 C5 H3 120.935 1.50 -F8Y N1 C6 C5 119.891 2.70 -F8Y N1 C6 C1 119.891 2.70 -F8Y C5 C6 C1 120.218 2.01 -F8Y C12 C11 N4 111.615 2.21 -F8Y C12 C11 C13 111.001 1.50 -F8Y C12 C11 H4 107.251 2.05 -F8Y N4 C11 C13 110.271 2.01 -F8Y N4 C11 H4 107.027 1.50 -F8Y C13 C11 H4 107.754 1.50 -F8Y N3 C7 N1 117.522 2.95 -F8Y N3 C7 N2 125.271 1.50 -F8Y N1 C7 N2 117.207 2.85 -F8Y C9 C8 N2 121.319 1.74 -F8Y C9 C8 N4 120.685 1.50 -F8Y N2 C8 N4 117.996 1.73 -F8Y C10 C9 N5 122.308 1.55 -F8Y C10 C9 C8 116.935 1.50 -F8Y N5 C9 C8 120.757 1.50 -F8Y N3 C10 C9 121.737 1.50 -F8Y N3 C10 H5 119.194 1.50 -F8Y C9 C10 H5 119.070 1.50 -F8Y N5 C12 O2 121.769 1.50 -F8Y N5 C12 C11 117.242 1.63 -F8Y O2 C12 C11 120.978 2.03 -F8Y C11 C13 H6 109.652 1.50 -F8Y C11 C13 H7 109.652 1.50 -F8Y C11 C13 H8 109.652 1.50 -F8Y H6 C13 H7 109.356 1.50 -F8Y H6 C13 H8 109.356 1.50 -F8Y H7 C13 H8 109.356 1.50 -F8Y C7 N1 C6 129.051 2.10 -F8Y C7 N1 H9 115.032 1.60 -F8Y C6 N1 H9 115.917 1.50 -F8Y C7 N2 C8 117.457 1.50 -F8Y C4 C3 C2 118.289 1.50 -F8Y C4 C3 O1 120.856 3.00 -F8Y C2 C3 O1 120.856 3.00 -F8Y C10 N3 C7 117.282 1.50 -F8Y C6 C1 C2 118.782 1.50 -F8Y C6 C1 H10 120.284 1.50 -F8Y C2 C1 H10 120.935 1.50 -F8Y C1 C2 C3 121.965 1.50 -F8Y C1 C2 F2 119.178 1.50 -F8Y C3 C2 F2 118.856 1.50 -F8Y C3 O1 H11 120.000 3.00 -F8Y C8 N4 C11 120.567 3.00 -F8Y C8 N4 C14 121.191 1.56 -F8Y C11 N4 C14 118.242 1.78 -F8Y C16 N5 C9 119.179 1.56 -F8Y C16 N5 C12 118.681 1.66 -F8Y C9 N5 C12 122.140 1.51 -F8Y C14 C15 H12 109.448 1.50 -F8Y C14 C15 H13 109.448 1.50 -F8Y C14 C15 H14 109.448 1.50 -F8Y H12 C15 H13 109.417 1.50 -F8Y H12 C15 H14 109.417 1.50 -F8Y H13 C15 H14 109.417 1.50 -F8Y C17 C16 N5 112.965 1.86 -F8Y C17 C16 H15 108.990 1.50 -F8Y C17 C16 H16 108.990 1.50 -F8Y N5 C16 H15 108.601 1.50 -F8Y N5 C16 H16 108.601 1.50 -F8Y H15 C16 H16 107.179 1.50 -F8Y C18 C17 C16 178.633 1.50 -F8Y C17 C18 H17 179.497 1.50 +F8Y C5 C4 F1 118.961 1.50 +F8Y C5 C4 C3 122.217 1.50 +F8Y F1 C4 C3 118.823 1.50 +F8Y N4 C14 C15 113.157 1.50 +F8Y N4 C14 H1 108.866 1.50 +F8Y N4 C14 H2 108.866 1.50 +F8Y C15 C14 H1 109.082 1.67 +F8Y C15 C14 H2 109.082 1.67 +F8Y H1 C14 H2 108.026 2.45 +F8Y C6 C5 C4 118.804 1.50 +F8Y C6 C5 H3 120.267 1.50 +F8Y C4 C5 H3 120.929 1.50 +F8Y N1 C6 C5 119.956 3.00 +F8Y N1 C6 C1 119.956 3.00 +F8Y C5 C6 C1 120.088 3.00 +F8Y C12 C11 N4 112.897 3.00 +F8Y C12 C11 C13 111.156 1.50 +F8Y C12 C11 H4 108.460 1.50 +F8Y N4 C11 C13 112.026 3.00 +F8Y N4 C11 H4 107.341 1.50 +F8Y C13 C11 H4 107.897 1.50 +F8Y N3 C7 N1 117.774 3.00 +F8Y N3 C7 N2 124.562 1.59 +F8Y N1 C7 N2 117.665 3.00 +F8Y C9 C8 N2 121.645 3.00 +F8Y C9 C8 N4 120.683 2.18 +F8Y N2 C8 N4 117.672 1.50 +F8Y C10 C9 N5 122.100 2.38 +F8Y C10 C9 C8 117.534 1.50 +F8Y N5 C9 C8 120.365 2.18 +F8Y N3 C10 C9 122.039 1.50 +F8Y N3 C10 H5 118.167 1.50 +F8Y C9 C10 H5 119.794 3.00 +F8Y N5 C12 O2 121.317 1.50 +F8Y N5 C12 C11 116.482 3.00 +F8Y O2 C12 C11 122.201 1.70 +F8Y C11 C13 H6 109.570 1.50 +F8Y C11 C13 H7 109.570 1.50 +F8Y C11 C13 H8 109.570 1.50 +F8Y H6 C13 H7 109.376 1.50 +F8Y H6 C13 H8 109.376 1.50 +F8Y H7 C13 H8 109.376 1.50 +F8Y C7 N1 C6 129.226 3.00 +F8Y C7 N1 H9 114.766 3.00 +F8Y C6 N1 H9 116.008 3.00 +F8Y C7 N2 C8 117.910 1.50 +F8Y C4 C3 C2 117.872 2.53 +F8Y C4 C3 O1 121.064 3.00 +F8Y C2 C3 O1 121.064 3.00 +F8Y C10 N3 C7 116.311 1.50 +F8Y C6 C1 C2 118.804 1.50 +F8Y C6 C1 H10 120.267 1.50 +F8Y C2 C1 H10 120.929 1.50 +F8Y C1 C2 C3 122.217 1.50 +F8Y C1 C2 F2 118.961 1.50 +F8Y C3 C2 F2 118.823 1.50 +F8Y C3 O1 H11 111.516 3.00 +F8Y C8 N4 C11 120.308 3.00 +F8Y C8 N4 C14 121.133 2.85 +F8Y C11 N4 C14 118.559 3.00 +F8Y C16 N5 C9 119.580 1.50 +F8Y C16 N5 C12 118.153 1.50 +F8Y C9 N5 C12 122.253 2.20 +F8Y C14 C15 H12 109.478 1.50 +F8Y C14 C15 H13 109.478 1.50 +F8Y C14 C15 H14 109.478 1.50 +F8Y H12 C15 H13 109.407 1.50 +F8Y H12 C15 H14 109.407 1.50 +F8Y H13 C15 H14 109.407 1.50 +F8Y C17 C16 N5 112.905 1.50 +F8Y C17 C16 H15 109.064 1.50 +F8Y C17 C16 H16 109.064 1.50 +F8Y N5 C16 H15 108.911 1.50 +F8Y N5 C16 H16 108.911 1.50 +F8Y H15 C16 H16 107.887 1.50 +F8Y C18 C17 C16 180.000 3.00 +F8Y C17 C18 H17 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -215,32 +266,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -F8Y const_40 O1 C3 C4 F1 0.000 10.0 2 -F8Y const_17 F1 C4 C5 C6 180.000 10.0 2 -F8Y const_34 F2 C2 C3 O1 0.000 10.0 2 -F8Y sp2_sp2_21 C4 C3 O1 H11 180.000 5.0 2 -F8Y const_28 C6 C1 C2 F2 180.000 10.0 2 -F8Y sp2_sp3_20 C8 N4 C14 C15 -90.000 10.0 6 -F8Y sp3_sp3_13 N4 C14 C15 H12 180.000 10.0 3 -F8Y sp2_sp3_8 C9 N5 C16 C17 -90.000 10.0 6 -F8Y sp3_sp3_1 C18 C17 C16 N5 180.000 10.0 3 -F8Y other_tor_1 C16 C17 C18 H17 180.000 10.0 1 -F8Y const_20 C4 C5 C6 N1 180.000 10.0 2 -F8Y sp2_sp2_17 C5 C6 N1 C7 180.000 5.0 2 -F8Y const_24 C2 C1 C6 N1 180.000 10.0 2 -F8Y sp3_sp3_4 C12 C11 C13 H6 180.000 10.0 3 -F8Y sp2_sp3_17 C14 N4 C11 C13 -60.000 10.0 6 -F8Y sp2_sp3_5 O2 C12 C11 C13 -60.000 10.0 6 -F8Y sp2_sp2_13 N3 C7 N1 C6 180.000 5.0 2 -F8Y const_36 N1 C7 N2 C8 180.000 10.0 2 -F8Y const_sp2_sp2_2 N1 C7 N3 C10 180.000 5.0 2 -F8Y const_13 C9 C8 N2 C7 0.000 10.0 2 -F8Y sp2_sp2_10 C9 C8 N4 C14 180.000 5.0 2 -F8Y const_sp2_sp2_9 N2 C8 C9 C10 0.000 5.0 2 -F8Y sp2_sp2_8 C10 C9 N5 C16 0.000 5.0 2 -F8Y const_sp2_sp2_6 N3 C10 C9 N5 180.000 5.0 2 -F8Y const_sp2_sp2_3 C9 C10 N3 C7 0.000 5.0 2 -F8Y sp2_sp2_4 O2 C12 N5 C16 0.000 5.0 2 +F8Y const_0 O1 C3 C4 F1 0.000 0.0 1 +F8Y const_1 F1 C4 C5 C6 180.000 0.0 1 +F8Y const_2 F2 C2 C3 O1 0.000 0.0 1 +F8Y sp2_sp2_1 C4 C3 O1 H11 180.000 5.0 2 +F8Y const_3 C6 C1 C2 F2 180.000 0.0 1 +F8Y sp2_sp3_1 C8 N4 C14 C15 -90.000 20.0 6 +F8Y sp3_sp3_1 N4 C14 C15 H12 180.000 10.0 3 +F8Y sp2_sp3_2 C9 N5 C16 C17 -90.000 20.0 6 +F8Y const_4 C4 C5 C6 N1 180.000 0.0 1 +F8Y sp2_sp2_2 C5 C6 N1 C7 180.000 5.0 2 +F8Y const_5 C2 C1 C6 N1 180.000 0.0 1 +F8Y sp3_sp3_2 C12 C11 C13 H6 180.000 10.0 3 +F8Y sp2_sp3_3 C14 N4 C11 C13 -60.000 20.0 6 +F8Y sp2_sp3_4 O2 C12 C11 C13 -60.000 20.0 6 +F8Y sp2_sp2_3 N3 C7 N1 C6 180.000 5.0 2 +F8Y const_6 N1 C7 N2 C8 180.000 0.0 1 +F8Y const_7 N1 C7 N3 C10 180.000 0.0 1 +F8Y const_8 C9 C8 N2 C7 0.000 0.0 1 +F8Y sp2_sp2_4 C9 C8 N4 C14 180.000 5.0 1 +F8Y const_9 N2 C8 C9 C10 0.000 0.0 1 +F8Y sp2_sp2_5 C10 C9 N5 C16 0.000 5.0 1 +F8Y const_10 N3 C10 C9 N5 180.000 0.0 1 +F8Y const_11 C9 C10 N3 C7 0.000 0.0 1 +F8Y sp2_sp2_6 O2 C12 N5 C16 0.000 5.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -249,69 +299,96 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -F8Y chir_1 C11 N4 C12 C13 negative +F8Y chir_1 C11 N4 C12 C13 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -F8Y plan-1 C1 0.020 -F8Y plan-1 C2 0.020 -F8Y plan-1 C3 0.020 -F8Y plan-1 C4 0.020 -F8Y plan-1 C5 0.020 -F8Y plan-1 C6 0.020 -F8Y plan-1 F1 0.020 -F8Y plan-1 F2 0.020 -F8Y plan-1 H10 0.020 -F8Y plan-1 H3 0.020 -F8Y plan-1 N1 0.020 -F8Y plan-1 O1 0.020 -F8Y plan-2 C10 0.020 -F8Y plan-2 C7 0.020 -F8Y plan-2 C8 0.020 -F8Y plan-2 C9 0.020 -F8Y plan-2 H5 0.020 -F8Y plan-2 N1 0.020 -F8Y plan-2 N2 0.020 -F8Y plan-2 N3 0.020 -F8Y plan-2 N4 0.020 -F8Y plan-2 N5 0.020 -F8Y plan-3 C11 0.020 -F8Y plan-3 C12 0.020 -F8Y plan-3 N5 0.020 -F8Y plan-3 O2 0.020 -F8Y plan-4 C6 0.020 -F8Y plan-4 C7 0.020 -F8Y plan-4 H9 0.020 -F8Y plan-4 N1 0.020 -F8Y plan-5 C11 0.020 -F8Y plan-5 C14 0.020 -F8Y plan-5 C8 0.020 -F8Y plan-5 N4 0.020 -F8Y plan-6 C12 0.020 -F8Y plan-6 C16 0.020 -F8Y plan-6 C9 0.020 -F8Y plan-6 N5 0.020 +F8Y plan-1 C1 0.020 +F8Y plan-1 C2 0.020 +F8Y plan-1 C3 0.020 +F8Y plan-1 C4 0.020 +F8Y plan-1 C5 0.020 +F8Y plan-1 C6 0.020 +F8Y plan-1 F1 0.020 +F8Y plan-1 F2 0.020 +F8Y plan-1 H10 0.020 +F8Y plan-1 H3 0.020 +F8Y plan-1 N1 0.020 +F8Y plan-1 O1 0.020 +F8Y plan-2 C10 0.020 +F8Y plan-2 C7 0.020 +F8Y plan-2 C8 0.020 +F8Y plan-2 C9 0.020 +F8Y plan-2 H5 0.020 +F8Y plan-2 N1 0.020 +F8Y plan-2 N2 0.020 +F8Y plan-2 N3 0.020 +F8Y plan-2 N4 0.020 +F8Y plan-2 N5 0.020 +F8Y plan-3 C11 0.020 +F8Y plan-3 C12 0.020 +F8Y plan-3 N5 0.020 +F8Y plan-3 O2 0.020 +F8Y plan-4 C6 0.020 +F8Y plan-4 C7 0.020 +F8Y plan-4 H9 0.020 +F8Y plan-4 N1 0.020 +F8Y plan-5 C11 0.020 +F8Y plan-5 C14 0.020 +F8Y plan-5 C8 0.020 +F8Y plan-5 N4 0.020 +F8Y plan-6 C12 0.020 +F8Y plan-6 C16 0.020 +F8Y plan-6 C9 0.020 +F8Y plan-6 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +F8Y ring-1 C4 YES +F8Y ring-1 C5 YES +F8Y ring-1 C6 YES +F8Y ring-1 C3 YES +F8Y ring-1 C1 YES +F8Y ring-1 C2 YES +F8Y ring-2 C7 YES +F8Y ring-2 C8 YES +F8Y ring-2 C9 YES +F8Y ring-2 C10 YES +F8Y ring-2 N2 YES +F8Y ring-2 N3 YES +F8Y ring-3 C11 NO +F8Y ring-3 C8 NO +F8Y ring-3 C9 NO +F8Y ring-3 C12 NO +F8Y ring-3 N4 NO +F8Y ring-3 N5 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -F8Y SMILES ACDLabs 12.01 c1(c(c(cc(c1)Nc3nc2N(CC)C(C)C(=O)N(c2cn3)CC#C)F)O)F -F8Y InChI InChI 1.03 InChI=1S/C18H17F2N5O2/c1-4-6-25-14-9-21-18(22-11-7-12(19)15(26)13(20)8-11)23-16(14)24(5-2)10(3)17(25)27/h1,7-10,26H,5-6H2,2-3H3,(H,21,22,23)/t10-/m1/s1 -F8Y InChIKey InChI 1.03 ZPVLKVQCFYVQDJ-SNVBAGLBSA-N -F8Y SMILES_CANONICAL CACTVS 3.385 CCN1[C@H](C)C(=O)N(CC#C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12 -F8Y SMILES CACTVS 3.385 CCN1[CH](C)C(=O)N(CC#C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12 -F8Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CCN1c2c(cnc(n2)Nc3cc(c(c(c3)F)O)F)N(C(=O)[C@H]1C)CC#C -F8Y SMILES "OpenEye OEToolkits" 2.0.6 CCN1c2c(cnc(n2)Nc3cc(c(c(c3)F)O)F)N(C(=O)C1C)CC#C +F8Y SMILES ACDLabs 12.01 "c1(c(c(cc(c1)Nc3nc2N(CC)C(C)C(=O)N(c2cn3)CC#C)F)O)F" +F8Y InChI InChI 1.03 "InChI=1S/C18H17F2N5O2/c1-4-6-25-14-9-21-18(22-11-7-12(19)15(26)13(20)8-11)23-16(14)24(5-2)10(3)17(25)27/h1,7-10,26H,5-6H2,2-3H3,(H,21,22,23)/t10-/m1/s1" +F8Y InChIKey InChI 1.03 ZPVLKVQCFYVQDJ-SNVBAGLBSA-N +F8Y SMILES_CANONICAL CACTVS 3.385 "CCN1[C@H](C)C(=O)N(CC#C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12" +F8Y SMILES CACTVS 3.385 "CCN1[CH](C)C(=O)N(CC#C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12" +F8Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN1c2c(cnc(n2)Nc3cc(c(c(c3)F)O)F)N(C(=O)[C@H]1C)CC#C" +F8Y SMILES "OpenEye OEToolkits" 2.0.6 "CCN1c2c(cnc(n2)Nc3cc(c(c(c3)F)O)F)N(C(=O)C1C)CC#C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -F8Y acedrg 243 "dictionary generator" -F8Y acedrg_database 11 "data source" -F8Y rdkit 2017.03.2 "Chemoinformatics tool" -F8Y refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +F8Y acedrg 326 "dictionary generator" +F8Y acedrg_database 12 "data source" +F8Y rdkit 2023.03.3 "Chemoinformatics tool" +F8Y servalcat 0.4.120 'optimization tool' diff --git a/f/F9D.cif b/f/F9D.cif index 887008a29..6d5a266f8 100644 --- a/f/F9D.cif +++ b/f/F9D.cif @@ -20,21 +20,21 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -F9D C C1 C C 0 19.009 1.870 79.836 -F9D O O1 O O 0 19.367 1.248 80.861 -F9D CA C2 C CH1 0 20.111 2.254 78.835 -F9D N N1 N NT3 1 19.858 3.628 78.312 -F9D CB C3 C CH2 0 20.247 1.219 77.697 -F9D CG C4 C CSP 0 19.045 1.109 76.864 -F9D CD C5 C CSP 0 18.086 0.975 76.194 -F9D OXT OXT O OC -1 17.832 2.201 79.562 -F9D HA HA H H 0 20.974 2.271 79.322 -F9D H H H H 0 19.869 4.211 79.000 -F9D H2 H2 H H 0 19.049 3.688 77.917 -F9D H3 H3 H H 0 20.494 3.878 77.723 -F9D HB2 HB2 H H 0 21.013 1.460 77.128 -F9D HB3 HB3 H H 0 20.454 0.337 78.081 -F9D HG HG H H 0 17.309 0.898 75.645 +F9D C C1 C C 0 -0.615 0.491 1.519 +F9D O O1 O O 0 -1.542 1.186 1.992 +F9D CA C2 C CH1 0 -0.853 -0.139 0.138 +F9D N N1 N NT3 1 -0.333 -1.538 0.128 +F9D CB C3 C CH2 0 -0.247 0.712 -0.999 +F9D CG C4 C CSP 0 1.215 0.811 -0.937 +F9D CD C5 C CSP 0 2.390 0.889 -0.888 +F9D OXT OXT O OC -1 0.484 0.269 2.079 +F9D HA HA H H 0 -1.831 -0.181 -0.015 +F9D H H H H 0 -0.776 -2.020 0.748 +F9D H2 H2 H H 0 0.545 -1.566 0.337 +F9D H3 H3 H H 0 -0.458 -1.930 -0.675 +F9D HB2 HB2 H H 0 -0.507 0.329 -1.867 +F9D HB3 HB3 H H 0 -0.632 1.617 -0.969 +F9D HG HG H H 0 3.340 0.952 -0.849 loop_ _chem_comp_acedrg.comp_id @@ -109,8 +109,8 @@ F9D CG CB HB3 109.031 2.15 F9D CA CB HB2 109.317 1.50 F9D CA CB HB3 109.317 1.50 F9D HB2 CB HB3 106.255 3.00 -F9D CD CG CB 177.757 1.50 -F9D CG CD HG 178.909 3.00 +F9D CD CG CB 180.000 3.00 +F9D CG CD HG 180.000 3.00 loop_ _chem_comp_tor.comp_id @@ -122,11 +122,10 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -F9D chi1 N CA CB CG -60.000 10.0 3 -F9D chi2 CA CB CG CD 180.000 20.0 3 -F9D sp3_sp3_1 CB CA N H 180.000 10.0 3 -F9D other_tor_1 HG CD CG CB 180.000 20.0 1 -F9D sp2_sp3_1 O C CA CB 0.000 20.0 6 +F9D chi1 N CA CB CG -60.000 10.0 3 +F9D chi2 CA CB CG CD 180.000 20.0 3 +F9D sp3_sp3_1 CB CA N H 180.000 10.0 3 +F9D sp2_sp3_1 O C CA CB 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -167,7 +166,7 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -F9D acedrg 290 "dictionary generator" +F9D acedrg 326 "dictionary generator" F9D acedrg_database 12 "data source" -F9D rdkit 2019.09.1 "Chemoinformatics tool" -F9D servalcat 0.4.57 'optimization tool' +F9D rdkit 2023.03.3 "Chemoinformatics tool" +F9D servalcat 0.4.120 'optimization tool' diff --git a/f/F9Y.cif b/f/F9Y.cif index f40b73bcc..a0c7180c3 100644 --- a/f/F9Y.cif +++ b/f/F9Y.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,64 +7,88 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -F9Y F9Y 1H-indole-6-carbonitrile NON-POLYMER 17 11 . -# +F9Y F9Y 1H-indole-6-carbonitrile NON-POLYMER 17 11 . + data_comp_F9Y -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -F9Y CAB C CSP 0 -29.530 -4.253 36.309 -F9Y CAC C CR6 0 -30.140 -5.278 37.120 -F9Y CAD C CR16 0 -31.500 -5.185 37.458 -F9Y CAE C CR16 0 -32.110 -6.154 38.236 -F9Y CAF C CR56 0 -31.359 -7.249 38.695 -F9Y CAG C CR56 0 -29.987 -7.330 38.346 -F9Y CAH C CR16 0 -29.377 -6.357 37.566 -F9Y CAJ C CR15 0 -30.491 -9.111 39.595 -F9Y CAK C CR15 0 -31.647 -8.402 39.492 -F9Y NAA N NSP 0 -29.081 -3.421 35.657 -F9Y NAI N NR5 0 -29.488 -8.478 38.911 -F9Y HAD H H 0 -32.015 -4.448 37.152 -F9Y HAE H H 0 -33.015 -6.084 38.456 -F9Y HAH H H 0 -28.456 -6.423 37.339 -F9Y HAJ H H 0 -30.387 -9.919 40.065 -F9Y HAK H H 0 -32.482 -8.627 39.875 -F9Y HAI H H 0 -28.648 -8.766 38.845 +F9Y CAB C1 C CSP 0 2.651 -1.779 -0.943 +F9Y CAC C2 C CR6 0 1.476 -0.986 -0.705 +F9Y CAD C3 C CR16 0 0.750 -0.493 -1.801 +F9Y CAE C4 C CR16 0 -0.378 0.268 -1.609 +F9Y CAF C5 C CR56 0 -0.796 0.548 -0.302 +F9Y CAG C6 C CR56 0 -0.048 0.041 0.785 +F9Y CAH C7 C CR16 0 1.089 -0.727 0.598 +F9Y CAJ C8 C CR15 0 -1.766 1.200 1.606 +F9Y CAK C9 C CR15 0 -1.883 1.281 0.258 +F9Y NAA N1 N NSP 0 3.585 -2.409 -1.132 +F9Y NAI N2 N NH1 0 -0.668 0.457 1.937 +F9Y HAD HAD H H 0 1.036 -0.685 -2.678 +F9Y HAE HAE H H 0 -0.862 0.596 -2.341 +F9Y HAH HAH H H 0 1.582 -1.061 1.337 +F9Y HAJ HAJ H H 0 -2.353 1.595 2.239 +F9Y HAK HAK H H 0 -2.558 1.737 -0.223 +F9Y HAI HAI H H 0 -0.402 0.276 2.751 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +F9Y CAB C(C[6a]C[6a]2)(N) +F9Y CAC C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CN){1|C<3>,1|H<1>,1|N<3>} +F9Y CAD C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +F9Y CAE C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +F9Y CAF C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,4|H<1>} +F9Y CAG C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<2>,1|C<3>,3|H<1>} +F9Y CAH C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +F9Y CAJ C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>} +F9Y CAK C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){2|C<3>,2|H<1>} +F9Y NAA N(CC[6a]) +F9Y NAI N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>} +F9Y HAD H(C[6a]C[6a]2) +F9Y HAE H(C[6a]C[5a,6a]C[6a]) +F9Y HAH H(C[6a]C[5a,6a]C[6a]) +F9Y HAJ H(C[5a]C[5a]N[5a]) +F9Y HAK H(C[5a]C[5a,6a]C[5a]) +F9Y HAI H(N[5a]C[5a,6a]C[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -F9Y CAB NAA TRIPLE n 1.149 0.0200 1.149 0.0200 -F9Y CAB CAC SINGLE n 1.442 0.0100 1.442 0.0100 -F9Y CAC CAD DOUBLE y 1.399 0.0124 1.399 0.0124 -F9Y CAC CAH SINGLE y 1.392 0.0107 1.392 0.0107 -F9Y CAD CAE SINGLE y 1.378 0.0116 1.378 0.0116 -F9Y CAG CAH DOUBLE y 1.386 0.0100 1.386 0.0100 -F9Y CAE CAF DOUBLE y 1.401 0.0100 1.401 0.0100 -F9Y CAF CAG SINGLE y 1.414 0.0100 1.414 0.0100 -F9Y CAG NAI SINGLE y 1.373 0.0100 1.373 0.0100 -F9Y CAF CAK SINGLE y 1.431 0.0100 1.431 0.0100 -F9Y CAJ NAI SINGLE y 1.369 0.0100 1.369 0.0100 -F9Y CAJ CAK DOUBLE y 1.360 0.0100 1.360 0.0100 -F9Y CAD HAD SINGLE n 1.082 0.0130 0.950 0.0200 -F9Y CAE HAE SINGLE n 1.082 0.0130 0.934 0.0100 -F9Y CAH HAH SINGLE n 1.082 0.0130 0.951 0.0200 -F9Y CAJ HAJ SINGLE n 1.082 0.0130 0.941 0.0154 -F9Y CAK HAK SINGLE n 1.082 0.0130 0.946 0.0173 -F9Y NAI HAI SINGLE n 1.016 0.0100 0.890 0.0200 +F9Y CAB NAA TRIPLE n 1.143 0.0104 1.143 0.0104 +F9Y CAB CAC SINGLE n 1.437 0.0100 1.437 0.0100 +F9Y CAC CAD DOUBLE y 1.405 0.0100 1.405 0.0100 +F9Y CAC CAH SINGLE y 1.384 0.0100 1.384 0.0100 +F9Y CAD CAE SINGLE y 1.375 0.0100 1.375 0.0100 +F9Y CAG CAH DOUBLE y 1.384 0.0100 1.384 0.0100 +F9Y CAE CAF DOUBLE y 1.400 0.0136 1.400 0.0136 +F9Y CAF CAG SINGLE y 1.412 0.0103 1.412 0.0103 +F9Y CAG NAI SINGLE y 1.373 0.0100 1.373 0.0100 +F9Y CAF CAK SINGLE y 1.425 0.0100 1.425 0.0100 +F9Y CAJ NAI SINGLE y 1.367 0.0100 1.367 0.0100 +F9Y CAJ CAK DOUBLE y 1.356 0.0100 1.356 0.0100 +F9Y CAD HAD SINGLE n 1.085 0.0150 0.942 0.0184 +F9Y CAE HAE SINGLE n 1.085 0.0150 0.936 0.0100 +F9Y CAH HAH SINGLE n 1.085 0.0150 0.950 0.0200 +F9Y CAJ HAJ SINGLE n 1.085 0.0150 0.949 0.0200 +F9Y CAK HAK SINGLE n 1.085 0.0150 0.946 0.0155 +F9Y NAI HAI SINGLE n 1.013 0.0120 0.875 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -73,34 +96,35 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -F9Y NAA CAB CAC 177.968 1.50 -F9Y CAB CAC CAD 119.746 1.50 -F9Y CAB CAC CAH 119.694 1.50 -F9Y CAD CAC CAH 120.560 1.50 -F9Y CAC CAD CAE 121.027 1.50 -F9Y CAC CAD HAD 119.896 1.50 -F9Y CAE CAD HAD 119.077 1.50 -F9Y CAD CAE CAF 119.074 1.50 -F9Y CAD CAE HAE 120.717 1.50 -F9Y CAF CAE HAE 120.209 1.50 -F9Y CAE CAF CAG 118.536 1.50 -F9Y CAE CAF CAK 134.673 1.50 -F9Y CAG CAF CAK 106.791 1.50 -F9Y CAH CAG CAF 121.731 1.50 -F9Y CAH CAG NAI 130.986 1.50 -F9Y CAF CAG NAI 107.283 1.50 -F9Y CAC CAH CAG 119.073 1.50 -F9Y CAC CAH HAH 120.374 1.50 -F9Y CAG CAH HAH 120.553 1.50 -F9Y NAI CAJ CAK 110.083 1.50 -F9Y NAI CAJ HAJ 124.530 1.59 -F9Y CAK CAJ HAJ 125.387 1.67 -F9Y CAF CAK CAJ 106.920 1.50 -F9Y CAF CAK HAK 126.486 1.50 -F9Y CAJ CAK HAK 126.594 1.50 -F9Y CAG NAI CAJ 108.923 1.50 -F9Y CAG NAI HAI 125.696 1.60 -F9Y CAJ NAI HAI 125.381 2.15 +F9Y NAA CAB CAC 180.000 3.00 +F9Y CAB CAC CAD 119.017 1.50 +F9Y CAB CAC CAH 119.082 1.50 +F9Y CAD CAC CAH 121.901 1.50 +F9Y CAC CAD CAE 120.932 1.50 +F9Y CAC CAD HAD 119.729 1.50 +F9Y CAE CAD HAD 119.339 1.50 +F9Y CAD CAE CAF 119.089 1.50 +F9Y CAD CAE HAE 120.561 1.50 +F9Y CAF CAE HAE 120.350 1.50 +F9Y CAE CAF CAG 118.880 1.50 +F9Y CAE CAF CAK 134.549 2.47 +F9Y CAG CAF CAK 106.571 1.50 +F9Y CAH CAG CAF 121.756 1.50 +F9Y CAH CAG NAI 130.914 1.50 +F9Y CAF CAG NAI 107.330 1.50 +F9Y CAC CAH CAG 117.443 1.50 +F9Y CAC CAH HAH 121.432 1.50 +F9Y CAG CAH HAH 121.125 1.50 +F9Y NAI CAJ CAK 110.092 1.50 +F9Y NAI CAJ HAJ 124.170 3.00 +F9Y CAK CAJ HAJ 125.738 3.00 +F9Y CAF CAK CAJ 107.131 1.50 +F9Y CAF CAK HAK 126.316 1.50 +F9Y CAJ CAK HAK 126.554 1.50 +F9Y CAG NAI CAJ 108.877 1.50 +F9Y CAG NAI HAI 125.552 3.00 +F9Y CAJ NAI HAI 125.571 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -111,57 +135,82 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -F9Y other_tor_1 NAA CAB CAC CAD 90.000 10.0 1 -F9Y const_sp2_sp2_3 CAB CAC CAD CAE 180.000 5.0 2 -F9Y const_35 CAB CAC CAH CAG 180.000 10.0 2 -F9Y const_sp2_sp2_5 CAC CAD CAE CAF 0.000 5.0 2 -F9Y const_sp2_sp2_9 CAD CAE CAF CAG 0.000 5.0 2 -F9Y const_13 CAE CAF CAG CAH 0.000 10.0 2 -F9Y const_39 CAE CAF CAK CAJ 180.000 10.0 2 -F9Y const_23 CAH CAG NAI CAJ 180.000 10.0 2 -F9Y const_17 CAF CAG CAH CAC 0.000 10.0 2 -F9Y const_25 CAK CAJ NAI CAG 0.000 10.0 2 -F9Y const_29 NAI CAJ CAK CAF 0.000 10.0 2 +F9Y const_0 CAB CAC CAD CAE 180.000 0.0 1 +F9Y const_1 CAB CAC CAH CAG 180.000 0.0 1 +F9Y const_2 CAC CAD CAE CAF 0.000 0.0 1 +F9Y const_3 CAD CAE CAF CAG 0.000 0.0 1 +F9Y const_4 CAE CAF CAG CAH 0.000 0.0 1 +F9Y const_5 CAE CAF CAK CAJ 180.000 0.0 1 +F9Y const_6 CAH CAG NAI CAJ 180.000 0.0 1 +F9Y const_7 CAF CAG CAH CAC 0.000 0.0 1 +F9Y const_8 CAK CAJ NAI CAG 0.000 0.0 1 +F9Y const_9 NAI CAJ CAK CAF 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -F9Y plan-1 CAB 0.020 -F9Y plan-1 CAC 0.020 -F9Y plan-1 CAD 0.020 -F9Y plan-1 CAE 0.020 -F9Y plan-1 CAF 0.020 -F9Y plan-1 CAG 0.020 -F9Y plan-1 CAH 0.020 -F9Y plan-1 CAJ 0.020 -F9Y plan-1 CAK 0.020 -F9Y plan-1 HAD 0.020 -F9Y plan-1 HAE 0.020 -F9Y plan-1 HAH 0.020 -F9Y plan-1 HAI 0.020 -F9Y plan-1 HAJ 0.020 -F9Y plan-1 HAK 0.020 -F9Y plan-1 NAI 0.020 +F9Y plan-1 CAE 0.020 +F9Y plan-1 CAF 0.020 +F9Y plan-1 CAG 0.020 +F9Y plan-1 CAH 0.020 +F9Y plan-1 CAJ 0.020 +F9Y plan-1 CAK 0.020 +F9Y plan-1 HAI 0.020 +F9Y plan-1 HAJ 0.020 +F9Y plan-1 HAK 0.020 +F9Y plan-1 NAI 0.020 +F9Y plan-2 CAB 0.020 +F9Y plan-2 CAC 0.020 +F9Y plan-2 CAD 0.020 +F9Y plan-2 CAE 0.020 +F9Y plan-2 CAF 0.020 +F9Y plan-2 CAG 0.020 +F9Y plan-2 CAH 0.020 +F9Y plan-2 CAK 0.020 +F9Y plan-2 HAD 0.020 +F9Y plan-2 HAE 0.020 +F9Y plan-2 HAH 0.020 +F9Y plan-2 NAI 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +F9Y ring-1 CAF YES +F9Y ring-1 CAG YES +F9Y ring-1 CAJ YES +F9Y ring-1 CAK YES +F9Y ring-1 NAI YES +F9Y ring-2 CAC YES +F9Y ring-2 CAD YES +F9Y ring-2 CAE YES +F9Y ring-2 CAF YES +F9Y ring-2 CAG YES +F9Y ring-2 CAH YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -F9Y SMILES ACDLabs 12.01 C(c2ccc1ccnc1c2)#N -F9Y InChI InChI 1.03 InChI=1S/C9H6N2/c10-6-7-1-2-8-3-4-11-9(8)5-7/h1-5,11H -F9Y InChIKey InChI 1.03 SZSZDBFJCQKTRG-UHFFFAOYSA-N -F9Y SMILES_CANONICAL CACTVS 3.385 N#Cc1ccc2cc[nH]c2c1 -F9Y SMILES CACTVS 3.385 N#Cc1ccc2cc[nH]c2c1 -F9Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc(cc2c1cc[nH]2)C#N -F9Y SMILES "OpenEye OEToolkits" 2.0.6 c1cc(cc2c1cc[nH]2)C#N +F9Y SMILES ACDLabs 12.01 "C(c2ccc1ccnc1c2)#N" +F9Y InChI InChI 1.03 "InChI=1S/C9H6N2/c10-6-7-1-2-8-3-4-11-9(8)5-7/h1-5,11H" +F9Y InChIKey InChI 1.03 SZSZDBFJCQKTRG-UHFFFAOYSA-N +F9Y SMILES_CANONICAL CACTVS 3.385 "N#Cc1ccc2cc[nH]c2c1" +F9Y SMILES CACTVS 3.385 "N#Cc1ccc2cc[nH]c2c1" +F9Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc2c1cc[nH]2)C#N" +F9Y SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc2c1cc[nH]2)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -F9Y acedrg 243 "dictionary generator" -F9Y acedrg_database 11 "data source" -F9Y rdkit 2017.03.2 "Chemoinformatics tool" -F9Y refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +F9Y acedrg 326 "dictionary generator" +F9Y acedrg_database 12 "data source" +F9Y rdkit 2023.03.3 "Chemoinformatics tool" +F9Y servalcat 0.4.120 'optimization tool' diff --git a/f/FB9.cif b/f/FB9.cif index 475d6e838..18f9014c0 100644 --- a/f/FB9.cif +++ b/f/FB9.cif @@ -7,192 +7,277 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FB9 FB9 (3S,4R,8R,9R,10S)-N-(4-cyclopropyloxyphenyl)-10-(methoxymethyl)-3,4-bis(oxidanyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide NON-POLYMER 79 42 . +FB9 FB9 "(3S,4R,8R,9R,10S)-N-(4-cyclopropyloxyphenyl)-10-(methoxymethyl)-3,4-bis(oxidanyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide" NON-POLYMER 79 42 . data_comp_FB9 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FB9 O3 O O 0 22.282 1.020 22.772 -FB9 C10 C C 0 22.751 0.916 23.912 -FB9 N2 N NH1 0 22.408 -0.074 24.775 -FB9 C11 C CR6 0 21.691 -1.243 24.453 -FB9 C19 C CR16 0 22.338 -2.474 24.384 -FB9 C18 C CR16 0 21.630 -3.624 24.071 -FB9 C14 C CR6 0 20.266 -3.551 23.824 -FB9 O4 O O2 0 19.561 -4.685 23.515 -FB9 C15 C CH1 0 19.815 -5.388 22.303 -FB9 C17 C CH2 0 19.177 -4.861 21.059 -FB9 C16 C CH2 0 18.665 -6.111 21.681 -FB9 C13 C CR16 0 19.612 -2.329 23.893 -FB9 C12 C CR16 0 20.323 -1.181 24.207 -FB9 N N N 0 23.656 1.817 24.379 -FB9 C5 C CH2 0 23.258 3.172 24.798 -FB9 C6 C CH2 0 25.071 1.446 24.558 -FB9 C7 C CH1 0 25.873 1.269 23.270 -FB9 O1 O OH1 0 25.564 -0.015 22.717 -FB9 C8 C CH1 0 25.694 2.339 22.149 -FB9 O2 O OH1 0 24.392 2.263 21.567 -FB9 C9 C CH2 0 26.060 3.775 22.539 -FB9 N1 N NT 0 25.199 4.352 23.622 -FB9 C2 C CH1 0 25.196 5.834 23.811 -FB9 C1 C CH2 0 26.216 6.386 24.788 -FB9 O O O2 0 27.400 6.729 24.071 -FB9 C C CH3 0 27.433 8.074 23.608 -FB9 C4 C CH1 0 23.718 4.239 23.792 -FB9 C3 C CH1 0 23.671 5.760 24.162 -FB9 C20 C CR6 0 23.155 6.208 25.512 -FB9 C25 C CR16 0 22.041 7.044 25.576 -FB9 C24 C CR16 0 21.533 7.484 26.787 -FB9 C23 C CR6 0 22.131 7.099 27.988 -FB9 C22 C CR16 0 23.248 6.264 27.936 -FB9 C21 C CR16 0 23.748 5.833 26.717 -FB9 C26 C CSP 0 21.610 7.553 29.248 -FB9 C27 C CSP 0 21.126 7.972 30.259 -FB9 C28 C CR6 0 20.566 8.549 31.450 -FB9 C33 C CR16 0 21.145 8.309 32.699 -FB9 C32 C CR16 0 20.599 8.869 33.844 -FB9 C31 C CR16 0 19.476 9.671 33.760 -FB9 C30 C CR16 0 18.894 9.916 32.532 -FB9 C29 C CR16 0 19.431 9.361 31.380 -FB9 H18 H H 0 22.647 0.009 25.618 -FB9 H27 H H 0 23.263 -2.525 24.551 -FB9 H26 H H 0 22.074 -4.453 24.025 -FB9 H21 H H 0 20.712 -5.793 22.229 -FB9 H25 H H 0 18.636 -4.051 21.143 -FB9 H24 H H 0 19.687 -4.937 20.228 -FB9 H23 H H 0 17.807 -6.073 22.149 -FB9 H22 H H 0 18.859 -6.959 21.235 -FB9 H20 H H 0 18.686 -2.279 23.726 -FB9 H19 H H 0 19.878 -0.352 24.252 -FB9 H11 H H 0 22.281 3.215 24.886 -FB9 H10 H H 0 23.647 3.357 25.675 -FB9 H12 H H 0 25.105 0.601 25.057 -FB9 H13 H H 0 25.515 2.124 25.110 -FB9 H3 H H 0 26.840 1.260 23.515 -FB9 H14 H H 0 25.966 -0.616 23.161 -FB9 H4 H H 0 26.320 2.079 21.425 -FB9 H15 H H 0 24.314 1.528 21.151 -FB9 H16 H H 0 25.991 4.341 21.744 -FB9 H17 H H 0 26.993 3.791 22.835 -FB9 H H H 0 25.300 6.274 22.918 -FB9 H8 H H 0 26.424 5.710 25.465 -FB9 H9 H H 0 25.851 7.174 25.243 -FB9 H6 H H 0 26.635 8.259 23.087 -FB9 H5 H H 0 28.219 8.204 23.053 -FB9 H7 H H 0 27.472 8.677 24.368 -FB9 H2 H H 0 23.259 4.106 22.914 -FB9 H1 H H 0 23.163 6.240 23.471 -FB9 H31 H H 0 21.623 7.316 24.778 -FB9 H30 H H 0 20.779 8.047 26.800 -FB9 H29 H H 0 23.667 5.993 28.733 -FB9 H28 H H 0 24.498 5.268 26.706 -FB9 H36 H H 0 21.909 7.764 32.764 -FB9 H35 H H 0 20.996 8.702 34.683 -FB9 H34 H H 0 19.108 10.051 34.542 -FB9 H33 H H 0 18.128 10.464 32.476 -FB9 H32 H H 0 19.029 9.533 30.547 +FB9 O3 O1 O O 0 21.627 1.549 24.006 +FB9 C10 C1 C C 0 22.743 1.029 24.159 +FB9 N2 N1 N NH1 0 22.911 -0.361 23.975 +FB9 C11 C2 C CR6 0 21.946 -1.380 23.764 +FB9 C19 C3 C CR16 0 22.373 -2.542 23.132 +FB9 C18 C4 C CR16 0 21.504 -3.592 22.905 +FB9 C14 C5 C CR6 0 20.190 -3.519 23.354 +FB9 O4 O2 O O 0 19.167 -4.457 23.246 +FB9 C15 C6 C CH1 0 19.368 -5.677 22.541 +FB9 C17 C7 C CH2 0 19.034 -5.689 21.083 +FB9 C16 C8 C CH2 0 18.167 -6.414 22.034 +FB9 C13 C9 C CR16 0 19.767 -2.384 24.024 +FB9 C12 C10 C CR16 0 20.641 -1.334 24.240 +FB9 N N2 N NH0 0 23.815 1.792 24.574 +FB9 C5 C11 C CH2 0 23.563 3.186 25.033 +FB9 C6 C12 C CH2 0 25.245 1.367 24.598 +FB9 C7 C13 C CH1 0 26.075 1.453 23.303 +FB9 O1 O3 O OH1 0 26.266 0.120 22.792 +FB9 C8 C14 C CH1 0 25.643 2.362 22.105 +FB9 O2 O4 O OH1 0 24.342 2.021 21.610 +FB9 C9 C15 C CH2 0 25.688 3.885 22.326 +FB9 N1 N3 N N30 0 25.185 4.451 23.604 +FB9 C2 C16 C CH1 0 25.107 5.950 23.702 +FB9 C1 C17 C CH2 0 26.187 6.623 24.524 +FB9 O O5 O O2 0 27.246 7.009 23.644 +FB9 C C18 C CH3 0 28.356 7.732 24.161 +FB9 C4 C19 C CH1 0 23.733 4.274 23.953 +FB9 C3 C20 C CH1 0 23.632 5.816 24.239 +FB9 C20 C21 C CR6 0 23.156 6.328 25.590 +FB9 C25 C22 C CR16 0 21.997 7.099 25.610 +FB9 C24 C23 C CR16 0 21.478 7.607 26.785 +FB9 C23 C24 C CR6 0 22.106 7.357 28.000 +FB9 C22 C25 C CR16 0 23.261 6.583 28.001 +FB9 C21 C26 C CR16 0 23.770 6.085 26.816 +FB9 C26 C27 C CSP 0 21.567 7.877 29.225 +FB9 C27 C28 C CSP 0 21.095 8.287 30.244 +FB9 C28 C29 C CR6 0 20.512 8.759 31.468 +FB9 C33 C30 C CR16 0 21.077 8.426 32.696 +FB9 C32 C31 C CR16 0 20.509 8.882 33.872 +FB9 C31 C32 C CR16 0 19.381 9.667 33.839 +FB9 C30 C33 C CR16 0 18.811 10.002 32.632 +FB9 C29 C34 C CR16 0 19.368 9.553 31.448 +FB9 H18 H18 H H 0 23.718 -0.664 23.933 +FB9 H27 H27 H H 0 23.257 -2.598 22.810 +FB9 H26 H26 H H 0 21.816 -4.355 22.450 +FB9 H21 H21 H H 0 20.134 -6.225 22.831 +FB9 H25 H25 H H 0 18.691 -4.864 20.692 +FB9 H24 H24 H H 0 19.605 -6.217 20.494 +FB9 H23 H23 H H 0 18.205 -7.388 22.013 +FB9 H22 H22 H H 0 17.290 -6.037 22.230 +FB9 H20 H20 H H 0 18.880 -2.324 24.333 +FB9 H19 H19 H H 0 20.336 -0.568 24.692 +FB9 H11 H11 H H 0 22.660 3.253 25.406 +FB9 H10 H10 H H 0 24.156 3.395 25.785 +FB9 H12 H12 H H 0 25.717 1.902 25.272 +FB9 H13 H13 H H 0 25.284 0.444 24.918 +FB9 H3 H3 H H 0 26.978 1.793 23.567 +FB9 H14 H14 H H 0 25.508 -0.242 22.577 +FB9 H4 H4 H H 0 26.271 2.165 21.364 +FB9 H15 H15 H H 0 24.341 1.240 21.237 +FB9 H16 H16 H H 0 25.199 4.306 21.583 +FB9 H17 H17 H H 0 26.626 4.162 22.232 +FB9 H H H H 0 25.088 6.359 22.788 +FB9 H8 H8 H H 0 26.527 6.003 25.207 +FB9 H9 H9 H H 0 25.821 7.412 24.982 +FB9 H6 H6 H H 0 28.987 7.903 23.447 +FB9 H5 H5 H H 0 28.794 7.213 24.852 +FB9 H7 H7 H H 0 28.055 8.578 24.526 +FB9 H2 H2 H H 0 23.188 4.049 23.163 +FB9 H1 H1 H H 0 23.055 6.214 23.544 +FB9 H31 H31 H H 0 21.555 7.284 24.802 +FB9 H30 H30 H H 0 20.692 8.128 26.763 +FB9 H29 H29 H H 0 23.702 6.400 28.814 +FB9 H28 H28 H H 0 24.550 5.562 26.841 +FB9 H36 H36 H H 0 21.852 7.888 32.727 +FB9 H35 H35 H H 0 20.899 8.653 34.701 +FB9 H34 H34 H H 0 18.997 9.975 34.644 +FB9 H33 H33 H H 0 18.036 10.541 32.611 +FB9 H32 H32 H H 0 18.973 9.787 30.625 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FB9 O3 O(CNN) +FB9 C10 C(NC[6a]H)(NCC)(O) +FB9 N2 N(C[6a]C[6a]2)(CNO)(H) +FB9 C11 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +FB9 C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +FB9 C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +FB9 C14 C[6a](C[6a]C[6a]H)2(OC[3]){1|C<3>,2|H<1>} +FB9 O4 O(C[6a]C[6a]2)(C[3]C[3]2H) +FB9 C15 C[3](C[3]C[3]HH)2(OC[6a])(H) +FB9 C17 C[3](C[3]C[3]HH)(C[3]C[3]HO)(H)2 +FB9 C16 C[3](C[3]C[3]HH)(C[3]C[3]HO)(H)2 +FB9 C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +FB9 C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +FB9 N N(CC[4]HH)(CCHH)(CNO) +FB9 C5 C(C[4]C[4]N[4]H)(NCC)(H)2 +FB9 C6 C(CCHO)(NCC)(H)2 +FB9 C7 C(CCHO)(CHHN)(OH)(H) +FB9 O1 O(CCCH)(H) +FB9 C8 C(CN[4]HH)(CCHO)(OH)(H) +FB9 O2 O(CCCH)(H) +FB9 C9 C(N[4]C[4]2)(CCHO)(H)2 +FB9 N1 N[4](C[4]C[4]CH)2(CCHH){1|C<3>,1|H<1>} +FB9 C2 C[4](C[4]C[6a]C[4]H)(N[4]C[4]C)(CHHO)(H){1|C<4>,1|H<1>,2|C<3>} +FB9 C1 C(C[4]C[4]N[4]H)(OC)(H)2 +FB9 O O(CC[4]HH)(CH3) +FB9 C C(OC)(H)3 +FB9 C4 C[4](C[4]C[6a]C[4]H)(N[4]C[4]C)(CHHN)(H){1|C<4>,1|H<1>,2|C<3>} +FB9 C3 C[4](C[6a]C[6a]2)(C[4]N[4]CH)2(H){1|C<4>,2|C<3>,2|H<1>} +FB9 C20 C[6a](C[6a]C[6a]H)2(C[4]C[4]2H){1|C<3>,1|N<3>,2|C<4>,4|H<1>} +FB9 C25 C[6a](C[6a]C[6a]C[4])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,2|C<4>,2|H<1>} +FB9 C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +FB9 C23 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +FB9 C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +FB9 C21 C[6a](C[6a]C[6a]C[4])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,2|C<4>,2|H<1>} +FB9 C26 C(C[6a]C[6a]2)(CC[6a]) +FB9 C27 C(C[6a]C[6a]2)(CC[6a]) +FB9 C28 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +FB9 C33 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +FB9 C32 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +FB9 C31 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +FB9 C30 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +FB9 C29 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +FB9 H18 H(NC[6a]C) +FB9 H27 H(C[6a]C[6a]2) +FB9 H26 H(C[6a]C[6a]2) +FB9 H21 H(C[3]C[3]2O) +FB9 H25 H(C[3]C[3]2H) +FB9 H24 H(C[3]C[3]2H) +FB9 H23 H(C[3]C[3]2H) +FB9 H22 H(C[3]C[3]2H) +FB9 H20 H(C[6a]C[6a]2) +FB9 H19 H(C[6a]C[6a]2) +FB9 H11 H(CC[4]HN) +FB9 H10 H(CC[4]HN) +FB9 H12 H(CCHN) +FB9 H13 H(CCHN) +FB9 H3 H(CCCO) +FB9 H14 H(OC) +FB9 H4 H(CCCO) +FB9 H15 H(OC) +FB9 H16 H(CN[4]CH) +FB9 H17 H(CN[4]CH) +FB9 H H(C[4]C[4]N[4]C) +FB9 H8 H(CC[4]HO) +FB9 H9 H(CC[4]HO) +FB9 H6 H(CHHO) +FB9 H5 H(CHHO) +FB9 H7 H(CHHO) +FB9 H2 H(C[4]C[4]N[4]C) +FB9 H1 H(C[4]C[6a]C[4]2) +FB9 H31 H(C[6a]C[6a]2) +FB9 H30 H(C[6a]C[6a]2) +FB9 H29 H(C[6a]C[6a]2) +FB9 H28 H(C[6a]C[6a]2) +FB9 H36 H(C[6a]C[6a]2) +FB9 H35 H(C[6a]C[6a]2) +FB9 H34 H(C[6a]C[6a]2) +FB9 H33 H(C[6a]C[6a]2) +FB9 H32 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FB9 C17 C16 SINGLE n 1.491 0.0140 1.491 0.0140 -FB9 C15 C17 SINGLE n 1.489 0.0200 1.489 0.0200 -FB9 C8 O2 SINGLE n 1.424 0.0199 1.424 0.0199 -FB9 C15 C16 SINGLE n 1.489 0.0200 1.489 0.0200 +FB9 C17 C16 SINGLE n 1.484 0.0200 1.484 0.0200 +FB9 C15 C17 SINGLE n 1.496 0.0200 1.496 0.0200 +FB9 C8 O2 SINGLE n 1.429 0.0111 1.429 0.0111 +FB9 C15 C16 SINGLE n 1.496 0.0200 1.496 0.0200 FB9 C19 C18 DOUBLE y 1.383 0.0100 1.383 0.0100 -FB9 C18 C14 SINGLE y 1.384 0.0107 1.384 0.0107 -FB9 O C SINGLE n 1.417 0.0200 1.417 0.0200 -FB9 C11 C19 SINGLE y 1.388 0.0100 1.388 0.0100 -FB9 O4 C15 SINGLE n 1.424 0.0141 1.424 0.0141 -FB9 C14 O4 SINGLE n 1.370 0.0110 1.370 0.0110 -FB9 C8 C9 SINGLE n 1.521 0.0130 1.521 0.0130 -FB9 C7 C8 SINGLE n 1.535 0.0200 1.535 0.0200 -FB9 C14 C13 DOUBLE y 1.384 0.0107 1.384 0.0107 -FB9 C7 O1 SINGLE n 1.431 0.0100 1.431 0.0100 -FB9 O3 C10 DOUBLE n 1.235 0.0158 1.235 0.0158 -FB9 C2 C3 SINGLE n 1.563 0.0100 1.563 0.0100 -FB9 N1 C2 SINGLE n 1.491 0.0100 1.491 0.0100 -FB9 C2 C1 SINGLE n 1.514 0.0100 1.514 0.0100 -FB9 N2 C11 SINGLE n 1.407 0.0126 1.407 0.0126 -FB9 C11 C12 DOUBLE y 1.388 0.0100 1.388 0.0100 -FB9 C9 N1 SINGLE n 1.485 0.0183 1.485 0.0183 -FB9 C4 C3 SINGLE n 1.563 0.0100 1.563 0.0100 -FB9 N1 C4 SINGLE n 1.491 0.0100 1.491 0.0100 -FB9 C5 C4 SINGLE n 1.528 0.0179 1.528 0.0179 -FB9 C10 N2 SINGLE n 1.355 0.0102 1.355 0.0102 -FB9 C3 C20 SINGLE n 1.505 0.0100 1.505 0.0100 -FB9 C10 N SINGLE n 1.356 0.0134 1.356 0.0134 -FB9 C1 O SINGLE n 1.422 0.0123 1.422 0.0123 -FB9 C6 C7 SINGLE n 1.524 0.0100 1.524 0.0100 +FB9 C18 C14 SINGLE y 1.384 0.0114 1.384 0.0114 +FB9 O C SINGLE n 1.413 0.0146 1.413 0.0146 +FB9 C11 C19 SINGLE y 1.387 0.0100 1.387 0.0100 +FB9 O4 C15 SINGLE n 1.416 0.0147 1.416 0.0147 +FB9 C14 O4 SINGLE n 1.383 0.0100 1.383 0.0100 +FB9 C8 C9 SINGLE n 1.527 0.0112 1.527 0.0112 +FB9 C7 C8 SINGLE n 1.532 0.0163 1.532 0.0163 +FB9 C14 C13 DOUBLE y 1.384 0.0114 1.384 0.0114 +FB9 C7 O1 SINGLE n 1.429 0.0132 1.429 0.0132 +FB9 O3 C10 DOUBLE n 1.236 0.0131 1.236 0.0131 +FB9 C2 C3 SINGLE n 1.563 0.0106 1.563 0.0106 +FB9 N1 C2 SINGLE n 1.494 0.0100 1.494 0.0100 +FB9 C2 C1 SINGLE n 1.510 0.0100 1.510 0.0100 +FB9 N2 C11 SINGLE n 1.406 0.0122 1.406 0.0122 +FB9 C11 C12 DOUBLE y 1.387 0.0100 1.387 0.0100 +FB9 C9 N1 SINGLE n 1.470 0.0100 1.470 0.0100 +FB9 C4 C3 SINGLE n 1.562 0.0100 1.562 0.0100 +FB9 N1 C4 SINGLE n 1.493 0.0100 1.493 0.0100 +FB9 C5 C4 SINGLE n 1.525 0.0151 1.525 0.0151 +FB9 C10 N2 SINGLE n 1.367 0.0200 1.367 0.0200 +FB9 C3 C20 SINGLE n 1.504 0.0111 1.504 0.0111 +FB9 C10 N SINGLE n 1.350 0.0124 1.350 0.0124 +FB9 C1 O SINGLE n 1.412 0.0200 1.412 0.0200 +FB9 C6 C7 SINGLE n 1.528 0.0105 1.528 0.0105 FB9 C13 C12 SINGLE y 1.383 0.0100 1.383 0.0100 -FB9 N C5 SINGLE n 1.470 0.0100 1.470 0.0100 -FB9 N C6 SINGLE n 1.470 0.0100 1.470 0.0100 -FB9 C20 C25 DOUBLE y 1.388 0.0100 1.388 0.0100 -FB9 C20 C21 SINGLE y 1.388 0.0100 1.388 0.0100 +FB9 N C5 SINGLE n 1.470 0.0110 1.470 0.0110 +FB9 N C6 SINGLE n 1.470 0.0111 1.470 0.0111 +FB9 C20 C25 DOUBLE y 1.387 0.0105 1.387 0.0105 +FB9 C20 C21 SINGLE y 1.387 0.0105 1.387 0.0105 FB9 C25 C24 SINGLE y 1.382 0.0100 1.382 0.0100 FB9 C22 C21 DOUBLE y 1.382 0.0100 1.382 0.0100 -FB9 C24 C23 DOUBLE y 1.393 0.0105 1.393 0.0105 -FB9 C23 C22 SINGLE y 1.393 0.0105 1.393 0.0105 -FB9 C23 C26 SINGLE n 1.437 0.0100 1.437 0.0100 -FB9 C26 C27 TRIPLE n 1.196 0.0181 1.196 0.0181 -FB9 C27 C28 SINGLE n 1.437 0.0100 1.437 0.0100 -FB9 C28 C29 SINGLE y 1.393 0.0111 1.393 0.0111 -FB9 C28 C33 DOUBLE y 1.393 0.0111 1.393 0.0111 -FB9 C30 C29 DOUBLE y 1.383 0.0100 1.383 0.0100 -FB9 C33 C32 SINGLE y 1.383 0.0100 1.383 0.0100 -FB9 C31 C30 SINGLE y 1.376 0.0124 1.376 0.0124 -FB9 C32 C31 DOUBLE y 1.376 0.0135 1.376 0.0135 -FB9 N2 H18 SINGLE n 1.016 0.0100 0.879 0.0200 -FB9 C19 H27 SINGLE n 1.082 0.0130 0.942 0.0170 -FB9 C18 H26 SINGLE n 1.082 0.0130 0.942 0.0151 -FB9 C15 H21 SINGLE n 1.089 0.0100 0.987 0.0131 -FB9 C17 H25 SINGLE n 1.089 0.0100 0.978 0.0171 -FB9 C17 H24 SINGLE n 1.089 0.0100 0.978 0.0171 -FB9 C16 H23 SINGLE n 1.089 0.0100 0.978 0.0171 -FB9 C16 H22 SINGLE n 1.089 0.0100 0.978 0.0171 -FB9 C13 H20 SINGLE n 1.082 0.0130 0.942 0.0151 -FB9 C12 H19 SINGLE n 1.082 0.0130 0.942 0.0170 -FB9 C5 H11 SINGLE n 1.089 0.0100 0.981 0.0150 -FB9 C5 H10 SINGLE n 1.089 0.0100 0.981 0.0150 -FB9 C6 H12 SINGLE n 1.089 0.0100 0.981 0.0152 -FB9 C6 H13 SINGLE n 1.089 0.0100 0.981 0.0152 -FB9 C7 H3 SINGLE n 1.089 0.0100 0.997 0.0100 -FB9 O1 H14 SINGLE n 0.970 0.0120 0.848 0.0200 -FB9 C8 H4 SINGLE n 1.089 0.0100 0.992 0.0184 -FB9 O2 H15 SINGLE n 0.970 0.0120 0.848 0.0200 -FB9 C9 H16 SINGLE n 1.089 0.0100 0.979 0.0150 -FB9 C9 H17 SINGLE n 1.089 0.0100 0.979 0.0150 -FB9 C2 H SINGLE n 1.089 0.0100 1.001 0.0100 -FB9 C1 H8 SINGLE n 1.089 0.0100 0.980 0.0103 -FB9 C1 H9 SINGLE n 1.089 0.0100 0.980 0.0103 -FB9 C H6 SINGLE n 1.089 0.0100 0.971 0.0146 -FB9 C H5 SINGLE n 1.089 0.0100 0.971 0.0146 -FB9 C H7 SINGLE n 1.089 0.0100 0.971 0.0146 -FB9 C4 H2 SINGLE n 1.089 0.0100 1.001 0.0100 -FB9 C3 H1 SINGLE n 1.089 0.0100 0.983 0.0200 -FB9 C25 H31 SINGLE n 1.082 0.0130 0.941 0.0163 -FB9 C24 H30 SINGLE n 1.082 0.0130 0.941 0.0168 -FB9 C22 H29 SINGLE n 1.082 0.0130 0.941 0.0168 -FB9 C21 H28 SINGLE n 1.082 0.0130 0.941 0.0163 -FB9 C33 H36 SINGLE n 1.082 0.0130 0.941 0.0168 -FB9 C32 H35 SINGLE n 1.082 0.0130 0.944 0.0150 -FB9 C31 H34 SINGLE n 1.082 0.0130 0.944 0.0161 -FB9 C30 H33 SINGLE n 1.082 0.0130 0.944 0.0150 -FB9 C29 H32 SINGLE n 1.082 0.0130 0.941 0.0168 +FB9 C24 C23 DOUBLE y 1.393 0.0121 1.393 0.0121 +FB9 C23 C22 SINGLE y 1.393 0.0121 1.393 0.0121 +FB9 C23 C26 SINGLE n 1.436 0.0111 1.436 0.0111 +FB9 C26 C27 TRIPLE n 1.196 0.0158 1.196 0.0158 +FB9 C27 C28 SINGLE n 1.436 0.0111 1.436 0.0111 +FB9 C28 C29 SINGLE y 1.392 0.0124 1.392 0.0124 +FB9 C28 C33 DOUBLE y 1.392 0.0124 1.392 0.0124 +FB9 C30 C29 DOUBLE y 1.383 0.0124 1.383 0.0124 +FB9 C33 C32 SINGLE y 1.383 0.0124 1.383 0.0124 +FB9 C31 C30 SINGLE y 1.376 0.0151 1.376 0.0151 +FB9 C32 C31 DOUBLE y 1.375 0.0170 1.375 0.0170 +FB9 N2 H18 SINGLE n 1.013 0.0120 0.874 0.0200 +FB9 C19 H27 SINGLE n 1.085 0.0150 0.942 0.0165 +FB9 C18 H26 SINGLE n 1.085 0.0150 0.942 0.0153 +FB9 C15 H21 SINGLE n 1.092 0.0100 0.985 0.0119 +FB9 C17 H25 SINGLE n 1.092 0.0100 0.975 0.0200 +FB9 C17 H24 SINGLE n 1.092 0.0100 0.975 0.0200 +FB9 C16 H23 SINGLE n 1.092 0.0100 0.975 0.0200 +FB9 C16 H22 SINGLE n 1.092 0.0100 0.975 0.0200 +FB9 C13 H20 SINGLE n 1.085 0.0150 0.942 0.0153 +FB9 C12 H19 SINGLE n 1.085 0.0150 0.942 0.0165 +FB9 C5 H11 SINGLE n 1.092 0.0100 0.980 0.0183 +FB9 C5 H10 SINGLE n 1.092 0.0100 0.980 0.0183 +FB9 C6 H12 SINGLE n 1.092 0.0100 0.980 0.0183 +FB9 C6 H13 SINGLE n 1.092 0.0100 0.980 0.0183 +FB9 C7 H3 SINGLE n 1.092 0.0100 1.000 0.0200 +FB9 O1 H14 SINGLE n 0.972 0.0180 0.864 0.0200 +FB9 C8 H4 SINGLE n 1.092 0.0100 0.991 0.0117 +FB9 O2 H15 SINGLE n 0.972 0.0180 0.864 0.0200 +FB9 C9 H16 SINGLE n 1.092 0.0100 0.981 0.0200 +FB9 C9 H17 SINGLE n 1.092 0.0100 0.981 0.0200 +FB9 C2 H SINGLE n 1.092 0.0100 1.000 0.0100 +FB9 C1 H8 SINGLE n 1.092 0.0100 0.981 0.0174 +FB9 C1 H9 SINGLE n 1.092 0.0100 0.981 0.0174 +FB9 C H6 SINGLE n 1.092 0.0100 0.968 0.0164 +FB9 C H5 SINGLE n 1.092 0.0100 0.968 0.0164 +FB9 C H7 SINGLE n 1.092 0.0100 0.968 0.0164 +FB9 C4 H2 SINGLE n 1.092 0.0100 0.981 0.0200 +FB9 C3 H1 SINGLE n 1.092 0.0100 0.986 0.0200 +FB9 C25 H31 SINGLE n 1.085 0.0150 0.940 0.0173 +FB9 C24 H30 SINGLE n 1.085 0.0150 0.943 0.0163 +FB9 C22 H29 SINGLE n 1.085 0.0150 0.943 0.0163 +FB9 C21 H28 SINGLE n 1.085 0.0150 0.940 0.0173 +FB9 C33 H36 SINGLE n 1.085 0.0150 0.943 0.0163 +FB9 C32 H35 SINGLE n 1.085 0.0150 0.945 0.0183 +FB9 C31 H34 SINGLE n 1.085 0.0150 0.944 0.0170 +FB9 C30 H33 SINGLE n 1.085 0.0150 0.945 0.0183 +FB9 C29 H32 SINGLE n 1.085 0.0150 0.943 0.0163 loop_ _chem_comp_angle.comp_id @@ -201,156 +286,156 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FB9 O3 C10 N2 123.191 1.50 -FB9 O3 C10 N 121.254 1.74 -FB9 N2 C10 N 115.556 1.51 -FB9 C11 N2 C10 125.526 1.94 -FB9 C11 N2 H18 116.500 1.97 -FB9 C10 N2 H18 117.974 2.61 -FB9 C19 C11 N2 120.362 3.00 -FB9 C19 C11 C12 119.277 1.50 -FB9 N2 C11 C12 120.362 3.00 -FB9 C18 C19 C11 120.471 1.50 -FB9 C18 C19 H27 119.774 1.50 -FB9 C11 C19 H27 119.755 1.50 -FB9 C19 C18 C14 119.843 1.50 -FB9 C19 C18 H26 120.059 1.50 -FB9 C14 C18 H26 120.097 1.50 -FB9 C18 C14 O4 119.952 3.00 -FB9 C18 C14 C13 120.096 1.50 -FB9 O4 C14 C13 119.952 3.00 -FB9 C15 O4 C14 120.000 3.00 -FB9 C17 C15 C16 58.463 1.50 -FB9 C17 C15 O4 115.172 2.29 -FB9 C17 C15 H21 117.026 1.60 -FB9 C16 C15 O4 115.172 2.29 -FB9 C16 C15 H21 117.026 1.60 -FB9 O4 C15 H21 109.471 3.00 -FB9 C16 C17 C15 60.621 1.50 -FB9 C16 C17 H25 117.823 1.50 -FB9 C16 C17 H24 117.823 1.50 -FB9 C15 C17 H25 116.997 1.50 -FB9 C15 C17 H24 116.997 1.50 -FB9 H25 C17 H24 114.868 1.50 -FB9 C17 C16 C15 60.621 1.50 -FB9 C17 C16 H23 117.823 1.50 -FB9 C17 C16 H22 117.823 1.50 -FB9 C15 C16 H23 116.997 1.50 -FB9 C15 C16 H22 116.997 1.50 -FB9 H23 C16 H22 114.868 1.50 -FB9 C14 C13 C12 119.843 1.50 -FB9 C14 C13 H20 120.097 1.50 -FB9 C12 C13 H20 120.059 1.50 -FB9 C11 C12 C13 120.471 1.50 -FB9 C11 C12 H19 119.755 1.50 -FB9 C13 C12 H19 119.774 1.50 -FB9 C10 N C5 122.091 2.42 -FB9 C10 N C6 121.108 3.00 -FB9 C5 N C6 116.801 1.50 -FB9 C4 C5 N 110.662 1.50 -FB9 C4 C5 H11 108.855 1.50 -FB9 C4 C5 H10 108.855 1.50 -FB9 N C5 H11 108.964 1.50 -FB9 N C5 H10 108.964 1.50 -FB9 H11 C5 H10 107.642 1.62 -FB9 C7 C6 N 113.500 1.50 -FB9 C7 C6 H12 108.865 1.50 -FB9 C7 C6 H13 108.865 1.50 -FB9 N C6 H12 108.976 1.50 -FB9 N C6 H13 108.976 1.50 -FB9 H12 C6 H13 107.873 1.50 -FB9 C8 C7 O1 109.320 2.01 -FB9 C8 C7 C6 112.748 1.86 -FB9 C8 C7 H3 108.450 1.83 -FB9 O1 C7 C6 109.290 2.07 -FB9 O1 C7 H3 108.019 1.50 -FB9 C6 C7 H3 108.552 1.50 -FB9 C7 O1 H14 109.296 1.50 -FB9 O2 C8 C9 109.698 2.33 -FB9 O2 C8 C7 109.320 2.01 -FB9 O2 C8 H4 108.183 1.96 -FB9 C9 C8 C7 110.999 2.33 -FB9 C9 C8 H4 108.757 1.75 -FB9 C7 C8 H4 108.450 1.83 -FB9 C8 O2 H15 109.265 3.00 -FB9 C8 C9 N1 109.045 1.61 -FB9 C8 C9 H16 108.906 1.50 -FB9 C8 C9 H17 108.906 1.50 -FB9 N1 C9 H16 109.026 1.50 -FB9 N1 C9 H17 109.026 1.50 -FB9 H16 C9 H17 107.797 1.50 -FB9 C2 N1 C9 122.837 3.00 -FB9 C2 N1 C4 91.745 1.91 -FB9 C9 N1 C4 122.837 3.00 -FB9 C3 C2 N1 88.172 1.93 -FB9 C3 C2 C1 116.215 3.00 -FB9 C3 C2 H 109.707 1.50 -FB9 N1 C2 C1 116.801 1.67 -FB9 N1 C2 H 111.428 3.00 -FB9 C1 C2 H 111.078 1.50 -FB9 C2 C1 O 108.434 2.46 -FB9 C2 C1 H8 109.784 1.50 -FB9 C2 C1 H9 109.784 1.50 -FB9 O C1 H8 110.038 1.50 -FB9 O C1 H9 110.038 1.50 -FB9 H8 C1 H9 108.370 1.50 -FB9 C O C1 112.286 2.05 -FB9 O C H6 109.501 1.50 -FB9 O C H5 109.501 1.50 -FB9 O C H7 109.501 1.50 -FB9 H6 C H5 109.532 1.53 -FB9 H6 C H7 109.532 1.53 -FB9 H5 C H7 109.532 1.53 -FB9 C3 C4 N1 88.172 1.93 -FB9 C3 C4 C5 116.215 3.00 -FB9 C3 C4 H2 109.707 1.50 -FB9 N1 C4 C5 114.961 2.25 -FB9 N1 C4 H2 111.428 3.00 -FB9 C5 C4 H2 110.686 1.50 -FB9 C2 C3 C4 89.015 2.00 -FB9 C2 C3 C20 118.515 2.01 -FB9 C2 C3 H1 110.634 1.50 -FB9 C4 C3 C20 118.515 2.01 -FB9 C4 C3 H1 110.634 1.50 -FB9 C20 C3 H1 109.575 1.50 -FB9 C3 C20 C25 120.919 1.99 -FB9 C3 C20 C21 120.912 1.99 -FB9 C25 C20 C21 118.163 1.50 -FB9 C20 C25 C24 121.125 1.50 -FB9 C20 C25 H31 119.354 1.50 -FB9 C24 C25 H31 119.521 1.50 -FB9 C25 C24 C23 120.467 1.50 -FB9 C25 C24 H30 119.724 1.50 -FB9 C23 C24 H30 119.809 1.50 -FB9 C24 C23 C22 118.653 1.50 -FB9 C24 C23 C26 120.673 1.50 -FB9 C22 C23 C26 120.673 1.50 -FB9 C21 C22 C23 120.467 1.50 -FB9 C21 C22 H29 119.724 1.50 -FB9 C23 C22 H29 119.809 1.50 -FB9 C20 C21 C22 121.125 1.50 -FB9 C20 C21 H28 119.354 1.50 -FB9 C22 C21 H28 119.521 1.50 -FB9 C23 C26 C27 177.489 1.61 -FB9 C26 C27 C28 177.489 1.61 -FB9 C27 C28 C29 120.667 1.50 -FB9 C27 C28 C33 120.667 1.50 -FB9 C29 C28 C33 118.666 1.50 -FB9 C28 C33 C32 120.307 1.50 -FB9 C28 C33 H36 119.875 1.50 -FB9 C32 C33 H36 119.818 1.50 -FB9 C33 C32 C31 120.334 1.50 -FB9 C33 C32 H35 119.787 1.50 -FB9 C31 C32 H35 119.878 1.50 -FB9 C30 C31 C32 120.052 1.50 -FB9 C30 C31 H34 119.974 1.50 -FB9 C32 C31 H34 119.974 1.50 -FB9 C29 C30 C31 120.334 1.50 -FB9 C29 C30 H33 119.787 1.50 -FB9 C31 C30 H33 119.878 1.50 -FB9 C28 C29 C30 120.307 1.50 -FB9 C28 C29 H32 119.875 1.50 -FB9 C30 C29 H32 119.818 1.50 +FB9 O3 C10 N2 122.606 1.87 +FB9 O3 C10 N 121.362 3.00 +FB9 N2 C10 N 116.032 1.50 +FB9 C11 N2 C10 125.132 2.33 +FB9 C11 N2 H18 116.899 3.00 +FB9 C10 N2 H18 117.969 3.00 +FB9 C19 C11 N2 120.419 3.00 +FB9 C19 C11 C12 119.161 1.50 +FB9 N2 C11 C12 120.419 3.00 +FB9 C18 C19 C11 120.385 1.50 +FB9 C18 C19 H27 119.822 1.50 +FB9 C11 C19 H27 119.794 1.50 +FB9 C19 C18 C14 119.772 1.50 +FB9 C19 C18 H26 119.965 1.50 +FB9 C14 C18 H26 120.262 1.50 +FB9 C18 C14 O4 119.737 3.00 +FB9 C18 C14 C13 120.526 1.50 +FB9 O4 C14 C13 119.737 3.00 +FB9 C15 O4 C14 116.581 1.50 +FB9 C17 C15 C16 58.921 3.00 +FB9 C17 C15 O4 118.486 1.50 +FB9 C17 C15 H21 117.643 1.72 +FB9 C16 C15 O4 118.486 1.50 +FB9 C16 C15 H21 117.643 1.72 +FB9 O4 C15 H21 116.882 1.50 +FB9 C16 C17 C15 60.536 1.50 +FB9 C16 C17 H25 117.812 1.50 +FB9 C16 C17 H24 117.812 1.50 +FB9 C15 C17 H25 117.503 1.50 +FB9 C15 C17 H24 117.503 1.50 +FB9 H25 C17 H24 114.850 2.58 +FB9 C17 C16 C15 60.536 1.50 +FB9 C17 C16 H23 117.812 1.50 +FB9 C17 C16 H22 117.812 1.50 +FB9 C15 C16 H23 117.503 1.50 +FB9 C15 C16 H22 117.503 1.50 +FB9 H23 C16 H22 114.850 2.58 +FB9 C14 C13 C12 119.772 1.50 +FB9 C14 C13 H20 120.262 1.50 +FB9 C12 C13 H20 119.965 1.50 +FB9 C11 C12 C13 120.385 1.50 +FB9 C11 C12 H19 119.794 1.50 +FB9 C13 C12 H19 119.822 1.50 +FB9 C10 N C5 122.027 3.00 +FB9 C10 N C6 120.968 3.00 +FB9 C5 N C6 117.005 2.48 +FB9 C4 C5 N 111.772 2.80 +FB9 C4 C5 H11 108.884 1.50 +FB9 C4 C5 H10 108.884 1.50 +FB9 N C5 H11 108.978 1.50 +FB9 N C5 H10 108.978 1.50 +FB9 H11 C5 H10 108.261 3.00 +FB9 C7 C6 N 114.132 2.72 +FB9 C7 C6 H12 108.865 1.50 +FB9 C7 C6 H13 108.865 1.50 +FB9 N C6 H12 108.985 1.50 +FB9 N C6 H13 108.985 1.50 +FB9 H12 C6 H13 107.971 1.50 +FB9 C8 C7 O1 109.426 3.00 +FB9 C8 C7 C6 113.672 3.00 +FB9 C8 C7 H3 108.439 2.58 +FB9 O1 C7 C6 107.189 2.99 +FB9 O1 C7 H3 108.184 1.50 +FB9 C6 C7 H3 107.939 1.50 +FB9 C7 O1 H14 109.623 1.50 +FB9 O2 C8 C9 109.469 3.00 +FB9 O2 C8 C7 109.426 3.00 +FB9 O2 C8 H4 108.176 3.00 +FB9 C9 C8 C7 111.239 3.00 +FB9 C9 C8 H4 108.726 2.71 +FB9 C7 C8 H4 108.439 2.58 +FB9 C8 O2 H15 109.126 3.00 +FB9 C8 C9 N1 109.237 3.00 +FB9 C8 C9 H16 108.855 1.50 +FB9 C8 C9 H17 108.855 1.50 +FB9 N1 C9 H16 108.850 1.50 +FB9 N1 C9 H17 108.850 1.50 +FB9 H16 C9 H17 107.749 1.50 +FB9 C2 N1 C9 115.382 1.81 +FB9 C2 N1 C4 91.554 3.00 +FB9 C9 N1 C4 115.382 1.81 +FB9 C3 C2 N1 89.070 1.50 +FB9 C3 C2 C1 119.195 1.50 +FB9 C3 C2 H 110.122 1.50 +FB9 N1 C2 C1 116.401 1.50 +FB9 N1 C2 H 110.143 1.50 +FB9 C1 C2 H 110.232 1.50 +FB9 C2 C1 O 107.984 3.00 +FB9 C2 C1 H8 110.402 1.50 +FB9 C2 C1 H9 110.402 1.50 +FB9 O C1 H8 109.561 3.00 +FB9 O C1 H9 109.561 3.00 +FB9 H8 C1 H9 108.328 1.50 +FB9 C O C1 112.241 3.00 +FB9 O C H6 109.497 1.50 +FB9 O C H5 109.497 1.50 +FB9 O C H7 109.497 1.50 +FB9 H6 C H5 109.526 2.98 +FB9 H6 C H7 109.526 2.98 +FB9 H5 C H7 109.526 2.98 +FB9 C3 C4 N1 89.309 1.50 +FB9 C3 C4 C5 116.068 3.00 +FB9 C3 C4 H2 110.198 1.50 +FB9 N1 C4 C5 114.846 3.00 +FB9 N1 C4 H2 111.057 3.00 +FB9 C5 C4 H2 110.740 1.50 +FB9 C2 C3 C4 88.960 3.00 +FB9 C2 C3 C20 118.290 3.00 +FB9 C2 C3 H1 111.298 2.02 +FB9 C4 C3 C20 118.749 3.00 +FB9 C4 C3 H1 111.002 1.65 +FB9 C20 C3 H1 111.096 1.77 +FB9 C3 C20 C25 120.979 2.82 +FB9 C3 C20 C21 120.979 2.82 +FB9 C25 C20 C21 118.042 1.50 +FB9 C20 C25 C24 121.304 1.50 +FB9 C20 C25 H31 119.277 1.50 +FB9 C24 C25 H31 119.419 1.50 +FB9 C25 C24 C23 120.358 1.50 +FB9 C25 C24 H30 119.816 1.50 +FB9 C23 C24 H30 119.826 1.50 +FB9 C24 C23 C22 118.634 1.50 +FB9 C24 C23 C26 120.683 1.50 +FB9 C22 C23 C26 120.683 1.50 +FB9 C21 C22 C23 120.358 1.50 +FB9 C21 C22 H29 119.816 1.50 +FB9 C23 C22 H29 119.826 1.50 +FB9 C20 C21 C22 121.304 1.50 +FB9 C20 C21 H28 119.277 1.50 +FB9 C22 C21 H28 119.419 1.50 +FB9 C23 C26 C27 180.000 3.00 +FB9 C26 C27 C28 180.000 3.00 +FB9 C27 C28 C29 120.618 1.50 +FB9 C27 C28 C33 120.618 1.50 +FB9 C29 C28 C33 118.763 1.50 +FB9 C28 C33 C32 120.207 1.50 +FB9 C28 C33 H36 119.917 1.50 +FB9 C32 C33 H36 119.876 1.50 +FB9 C33 C32 C31 120.377 1.50 +FB9 C33 C32 H35 119.757 1.50 +FB9 C31 C32 H35 119.867 1.50 +FB9 C30 C31 C32 120.069 1.50 +FB9 C30 C31 H34 119.966 1.50 +FB9 C32 C31 H34 119.966 1.50 +FB9 C29 C30 C31 120.377 1.50 +FB9 C29 C30 H33 119.757 1.50 +FB9 C31 C30 H33 119.867 1.50 +FB9 C28 C29 C30 120.207 1.50 +FB9 C28 C29 H32 119.917 1.50 +FB9 C30 C29 H32 119.876 1.50 loop_ _chem_comp_tor.comp_id @@ -362,51 +447,48 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FB9 const_17 C11 C12 C13 C14 0.000 10.0 2 -FB9 sp2_sp3_11 C6 N C5 C4 -60.000 10.0 6 -FB9 sp2_sp3_17 C5 N C6 C7 -60.000 10.0 6 -FB9 sp3_sp3_106 N1 C4 C5 N 60.000 10.0 3 -FB9 sp3_sp3_118 H12 C6 C7 C8 60.000 10.0 3 -FB9 sp3_sp3_82 O C1 C2 C3 180.000 10.0 3 -FB9 sp3_sp3_73 C6 C7 C8 O2 60.000 10.0 3 -FB9 sp3_sp3_45 H4 C8 O2 H15 -60.000 10.0 3 -FB9 sp3_sp3_64 C7 C8 C9 N1 60.000 10.0 3 -FB9 sp3_sp3_113 H8 C1 O C 60.000 10.0 3 -FB9 sp2_sp3_2 C25 C20 C3 C4 -90.000 10.0 6 -FB9 sp3_sp3_94 H16 C9 N1 C4 180.000 10.0 3 -FB9 sp3_sp3_24 H C2 N1 C9 -60.000 10.0 3 -FB9 sp3_sp3_103 C3 C4 C5 N 180.000 10.0 3 -FB9 sp3_sp3_85 H8 C1 C2 C3 60.000 10.0 3 -FB9 sp3_sp3_30 C1 C2 C3 H1 60.000 10.0 3 -FB9 sp3_sp3_115 N C6 C7 C8 180.000 10.0 3 -FB9 sp3_sp3_58 C17 C15 O4 C14 180.000 10.0 3 -FB9 sp3_sp3_37 C20 C3 C4 N1 -60.000 10.0 3 -FB9 sp2_sp3_4 C21 C20 C3 C2 -30.000 10.0 6 -FB9 const_25 C23 C24 C25 C20 0.000 10.0 2 -FB9 other_tor_2 C27 C26 C23 C22 -90.000 10.0 1 -FB9 const_27 H30 C24 C25 C20 180.000 10.0 2 -FB9 sp2_sp2_6 C12 C11 N2 H18 180.000 5.0 2 -FB9 const_33 C21 C22 C23 C24 0.000 10.0 2 -FB9 const_36 H29 C22 C23 C26 0.000 10.0 2 -FB9 other_tor_4 C26 C27 C28 C29 90.000 10.0 1 -FB9 const_39 H28 C21 C22 C23 180.000 10.0 2 -FB9 const_69 C29 C28 C33 C32 0.000 10.0 2 -FB9 const_70 C29 C28 C33 H36 180.000 10.0 2 -FB9 const_71 C27 C28 C33 C32 180.000 10.0 2 -FB9 const_45 C28 C29 C30 C31 0.000 10.0 2 -FB9 const_59 H35 C32 C33 C28 180.000 10.0 2 -FB9 const_55 H34 C31 C32 C33 180.000 10.0 2 -FB9 const_51 H33 C30 C31 C32 180.000 10.0 2 -FB9 sp3_sp3_92 C8 C9 N1 C4 -60.000 10.0 3 -FB9 const_sp2_sp2_3 N2 C11 C19 C18 180.000 5.0 2 -FB9 const_47 H32 C29 C30 C31 180.000 10.0 2 -FB9 const_sp2_sp2_5 C14 C18 C19 C11 0.000 5.0 2 -FB9 const_11 O4 C14 C18 C19 180.000 10.0 2 -FB9 const_14 C12 C13 C14 O4 180.000 10.0 2 -FB9 sp3_sp3_62 O2 C8 C9 H16 -60.000 10.0 3 -FB9 sp2_sp2_1 C18 C14 O4 C15 180.000 5.0 2 -FB9 sp3_sp3_52 H21 C15 C16 C17 -60.000 10.0 3 -FB9 sp3_sp3_1 O4 C15 C17 C16 60.000 10.0 3 +FB9 const_0 C11 C12 C13 C14 0.000 0.0 1 +FB9 sp2_sp3_1 C10 N C5 H10 -120.000 20.0 6 +FB9 sp2_sp3_2 C10 N C6 C7 120.000 20.0 6 +FB9 sp3_sp3_1 C3 C4 C5 H11 -60.000 10.0 3 +FB9 sp3_sp3_2 N C6 C7 C8 180.000 10.0 3 +FB9 sp3_sp3_3 C6 C7 O1 H14 60.000 10.0 3 +FB9 sp3_sp3_4 O1 C7 C8 O2 180.000 10.0 3 +FB9 sp3_sp3_5 C9 C8 O2 H15 180.000 10.0 3 +FB9 sp3_sp3_6 O2 C8 C9 H16 -60.000 10.0 3 +FB9 sp2_sp2_1 O3 C10 N C5 0.000 5.0 2 +FB9 sp2_sp2_2 O3 C10 N2 H18 180.000 5.0 2 +FB9 sp3_sp3_7 H16 C9 N1 C4 60.000 10.0 3 +FB9 sp3_sp3_8 C1 C2 N1 C9 60.000 10.0 3 +FB9 sp3_sp3_9 C5 C4 N1 C9 180.000 10.0 3 +FB9 sp3_sp3_10 O C1 C2 N1 -60.000 10.0 3 +FB9 sp3_sp3_11 C1 C2 C3 C4 180.000 10.0 3 +FB9 sp3_sp3_12 H8 C1 O C 60.000 10.0 3 +FB9 sp3_sp3_13 H5 C O C1 60.000 10.0 3 +FB9 sp3_sp3_14 C2 C3 C4 C5 180.000 10.0 3 +FB9 sp2_sp3_3 C25 C20 C3 C4 -90.000 20.0 6 +FB9 const_1 C3 C20 C25 C24 180.000 0.0 1 +FB9 const_2 C3 C20 C21 H28 0.000 0.0 1 +FB9 const_3 C23 C24 C25 C20 0.000 0.0 1 +FB9 sp2_sp2_3 C19 C11 N2 H18 0.000 5.0 2 +FB9 const_4 C26 C23 C24 C25 180.000 0.0 1 +FB9 const_5 C21 C22 C23 C26 180.000 0.0 1 +FB9 const_6 C20 C21 C22 C23 0.000 0.0 1 +FB9 const_7 C27 C28 C33 H36 0.000 0.0 1 +FB9 const_8 C27 C28 C29 C30 180.000 0.0 1 +FB9 const_9 C31 C32 C33 C28 0.000 0.0 1 +FB9 const_10 C30 C31 C32 C33 0.000 0.0 1 +FB9 const_11 C29 C30 C31 C32 0.000 0.0 1 +FB9 const_12 N2 C11 C12 H19 0.000 0.0 1 +FB9 const_13 N2 C11 C19 C18 180.000 0.0 1 +FB9 const_14 C28 C29 C30 C31 0.000 0.0 1 +FB9 const_15 C14 C18 C19 C11 0.000 0.0 1 +FB9 const_16 O4 C14 C18 C19 180.000 0.0 1 +FB9 const_17 C12 C13 C14 O4 180.000 0.0 1 +FB9 sp2_sp2_4 C13 C14 O4 C15 0.000 5.0 2 +FB9 sp2_sp3_4 H21 C15 O4 C14 -60.000 20.0 3 +FB9 sp3_sp3_15 O4 C15 C16 H23 180.000 10.0 3 +FB9 sp3_sp3_16 O4 C15 C17 C16 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -416,13 +498,13 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -FB9 chir_1 C15 O4 C17 C16 both -FB9 chir_2 C7 O1 C8 C6 negative -FB9 chir_3 C8 O2 C7 C9 positive -FB9 chir_4 N1 C2 C4 C9 negative -FB9 chir_5 C2 N1 C1 C3 positive -FB9 chir_6 C4 N1 C5 C3 negative -FB9 chir_7 C3 C2 C4 C20 negative +FB9 chir_1 C7 O1 C8 C6 negative +FB9 chir_2 C8 O2 C7 C9 positive +FB9 chir_3 C2 N1 C1 C3 positive +FB9 chir_4 C4 N1 C5 C3 negative +FB9 chir_5 C3 C2 C4 C20 negative +FB9 chir_6 C15 O4 C17 C16 both +FB9 chir_7 N1 C2 C4 C9 both loop_ _chem_comp_plane_atom.comp_id @@ -439,8 +521,8 @@ FB9 plan-1 H19 0.020 FB9 plan-1 H20 0.020 FB9 plan-1 H26 0.020 FB9 plan-1 H27 0.020 -FB9 plan-1 N2 0.020 -FB9 plan-1 O4 0.020 +FB9 plan-1 N2 0.020 +FB9 plan-1 O4 0.020 FB9 plan-2 C20 0.020 FB9 plan-2 C21 0.020 FB9 plan-2 C22 0.020 @@ -448,7 +530,7 @@ FB9 plan-2 C23 0.020 FB9 plan-2 C24 0.020 FB9 plan-2 C25 0.020 FB9 plan-2 C26 0.020 -FB9 plan-2 C3 0.020 +FB9 plan-2 C3 0.020 FB9 plan-2 H28 0.020 FB9 plan-2 H29 0.020 FB9 plan-2 H30 0.020 @@ -466,17 +548,48 @@ FB9 plan-3 H34 0.020 FB9 plan-3 H35 0.020 FB9 plan-3 H36 0.020 FB9 plan-4 C10 0.020 -FB9 plan-4 N 0.020 -FB9 plan-4 N2 0.020 -FB9 plan-4 O3 0.020 +FB9 plan-4 N 0.020 +FB9 plan-4 N2 0.020 +FB9 plan-4 O3 0.020 FB9 plan-5 C10 0.020 FB9 plan-5 C11 0.020 FB9 plan-5 H18 0.020 -FB9 plan-5 N2 0.020 +FB9 plan-5 N2 0.020 FB9 plan-6 C10 0.020 -FB9 plan-6 C5 0.020 -FB9 plan-6 C6 0.020 -FB9 plan-6 N 0.020 +FB9 plan-6 C5 0.020 +FB9 plan-6 C6 0.020 +FB9 plan-6 N 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FB9 ring-1 C15 NO +FB9 ring-1 C17 NO +FB9 ring-1 C16 NO +FB9 ring-2 C11 YES +FB9 ring-2 C19 YES +FB9 ring-2 C18 YES +FB9 ring-2 C14 YES +FB9 ring-2 C13 YES +FB9 ring-2 C12 YES +FB9 ring-3 N1 NO +FB9 ring-3 C2 NO +FB9 ring-3 C4 NO +FB9 ring-3 C3 NO +FB9 ring-4 C20 YES +FB9 ring-4 C25 YES +FB9 ring-4 C24 YES +FB9 ring-4 C23 YES +FB9 ring-4 C22 YES +FB9 ring-4 C21 YES +FB9 ring-5 C28 YES +FB9 ring-5 C33 YES +FB9 ring-5 C32 YES +FB9 ring-5 C31 YES +FB9 ring-5 C30 YES +FB9 ring-5 C29 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -484,19 +597,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -FB9 InChI InChI 1.03 InChI=1S/C34H37N3O5/c1-41-22-30-33(25-11-9-24(10-12-25)8-7-23-5-3-2-4-6-23)29-19-36(20-31(38)32(39)21-37(29)30)34(40)35-26-13-15-27(16-14-26)42-28-17-18-28/h2-6,9-16,28-33,38-39H,17-22H2,1H3,(H,35,40)/t29-,30+,31+,32-,33+/m0/s1 -FB9 InChIKey InChI 1.03 DJCBDEOPQMQGCA-AXJMTRDLSA-N -FB9 SMILES_CANONICAL CACTVS 3.385 COC[C@@H]1[C@@H]([C@@H]2CN(C[C@@H](O)[C@@H](O)CN12)C(=O)Nc3ccc(OC4CC4)cc3)c5ccc(cc5)C#Cc6ccccc6 -FB9 SMILES CACTVS 3.385 COC[CH]1[CH]([CH]2CN(C[CH](O)[CH](O)CN12)C(=O)Nc3ccc(OC4CC4)cc3)c5ccc(cc5)C#Cc6ccccc6 -FB9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 COC[C@@H]1[C@@H]([C@H]2N1C[C@@H]([C@@H](CN(C2)C(=O)Nc3ccc(cc3)OC4CC4)O)O)c5ccc(cc5)C#Cc6ccccc6 -FB9 SMILES "OpenEye OEToolkits" 2.0.7 COCC1C(C2N1CC(C(CN(C2)C(=O)Nc3ccc(cc3)OC4CC4)O)O)c5ccc(cc5)C#Cc6ccccc6 +FB9 InChI InChI 1.03 "InChI=1S/C34H37N3O5/c1-41-22-30-33(25-11-9-24(10-12-25)8-7-23-5-3-2-4-6-23)29-19-36(20-31(38)32(39)21-37(29)30)34(40)35-26-13-15-27(16-14-26)42-28-17-18-28/h2-6,9-16,28-33,38-39H,17-22H2,1H3,(H,35,40)/t29-,30+,31+,32-,33+/m0/s1" +FB9 InChIKey InChI 1.03 DJCBDEOPQMQGCA-AXJMTRDLSA-N +FB9 SMILES_CANONICAL CACTVS 3.385 "COC[C@@H]1[C@@H]([C@@H]2CN(C[C@@H](O)[C@@H](O)CN12)C(=O)Nc3ccc(OC4CC4)cc3)c5ccc(cc5)C#Cc6ccccc6" +FB9 SMILES CACTVS 3.385 "COC[CH]1[CH]([CH]2CN(C[CH](O)[CH](O)CN12)C(=O)Nc3ccc(OC4CC4)cc3)c5ccc(cc5)C#Cc6ccccc6" +FB9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC[C@@H]1[C@@H]([C@H]2N1C[C@@H]([C@@H](CN(C2)C(=O)Nc3ccc(cc3)OC4CC4)O)O)c5ccc(cc5)C#Cc6ccccc6" +FB9 SMILES "OpenEye OEToolkits" 2.0.7 "COCC1C(C2N1CC(C(CN(C2)C(=O)Nc3ccc(cc3)OC4CC4)O)O)c5ccc(cc5)C#Cc6ccccc6" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FB9 acedrg 243 "dictionary generator" -FB9 acedrg_database 11 "data source" -FB9 rdkit 2017.03.2 "Chemoinformatics tool" -FB9 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FB9 acedrg 326 "dictionary generator" +FB9 acedrg_database 12 "data source" +FB9 rdkit 2023.03.3 "Chemoinformatics tool" +FB9 servalcat 0.4.120 'optimization tool' diff --git a/f/FC4.cif b/f/FC4.cif index 6727808d4..e7fafda6f 100644 --- a/f/FC4.cif +++ b/f/FC4.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,127 +7,182 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FC4 FC4 (2R)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide NON-POLYMER 48 32 . -# +FC4 FC4 "(2R)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide" NON-POLYMER 48 32 . + data_comp_FC4 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FC4 C16 C CR16 0 -4.543 13.985 10.600 -FC4 C17 C CR16 0 -5.317 14.630 9.648 -FC4 C18 C CR6 0 -5.921 13.885 8.656 -FC4 CL CL CL 0 -6.898 14.688 7.459 -FC4 C19 C CR16 0 -5.764 12.516 8.595 -FC4 C20 C CR16 0 -4.984 11.882 9.550 -FC4 C15 C CR6 0 -4.354 12.603 10.564 -FC4 C13 C CR6 0 -3.527 11.909 11.587 -FC4 N4 N NRD6 0 -4.165 10.902 12.266 -FC4 C12 C CR6 0 -2.181 12.208 11.878 -FC4 C14 C CSP 0 -1.453 13.247 11.202 -FC4 N5 N NSP 0 -0.811 14.030 10.656 -FC4 C11 C CR6 0 -1.497 11.448 12.896 -FC4 O4 O O 0 -0.317 11.628 13.233 -FC4 N3 N NR6 0 -2.224 10.457 13.526 -FC4 C10 C CR6 0 -3.519 10.218 13.199 -FC4 S2 S S2 0 -4.370 8.922 14.055 -FC4 C9 C CH3 0 -5.413 7.161 12.239 -FC4 C8 C CH1 0 -4.354 7.274 13.318 -FC4 C7 C C 0 -4.557 6.220 14.384 -FC4 N2 N NH1 0 -3.564 5.315 14.546 -FC4 C6 C CR16 0 -4.773 1.821 14.940 -FC4 C5 C CR16 0 -4.695 3.134 14.508 -FC4 C4 C CR6 0 -3.674 3.967 14.966 -FC4 O3 O O 0 -5.579 6.214 15.058 -FC4 C3 C CR16 0 -2.732 3.464 15.861 -FC4 C2 C CR16 0 -2.807 2.152 16.294 -FC4 C1 C CR6 0 -3.830 1.326 15.836 -FC4 S1 S S3 0 -3.922 -0.350 16.390 -FC4 O2 O O 0 -3.334 -0.409 17.695 -FC4 O1 O O 0 -5.275 -0.792 16.226 -FC4 N1 N NT2 0 -3.013 -1.251 15.424 -FC4 H1 H H 0 -4.129 14.490 11.274 -FC4 H2 H H 0 -5.432 15.560 9.679 -FC4 H3 H H 0 -6.178 12.020 7.915 -FC4 H4 H H 0 -4.875 10.951 9.510 -FC4 H5 H H 0 -1.831 9.982 14.147 -FC4 H6 H H 0 -5.326 7.908 11.621 -FC4 H7 H H 0 -6.297 7.178 12.645 -FC4 H8 H H 0 -5.295 6.325 11.755 -FC4 H9 H H 0 -3.472 7.135 12.897 -FC4 H10 H H 0 -2.750 5.593 14.392 -FC4 H11 H H 0 -5.465 1.268 14.625 -FC4 H12 H H 0 -5.335 3.466 13.903 -FC4 H13 H H 0 -2.041 4.021 16.173 -FC4 H14 H H 0 -2.166 1.823 16.898 -FC4 H15 H H 0 -3.440 -1.534 14.722 -FC4 H16 H H 0 -2.547 -1.846 15.852 +FC4 C16 C1 C CR16 0 -5.665 1.296 0.427 +FC4 C17 C2 C CR16 0 -5.872 2.660 0.364 +FC4 C18 C3 C CR6 0 -4.865 3.472 -0.095 +FC4 CL CL1 CL CL 0 -5.116 5.193 -0.171 +FC4 C19 C4 C CR16 0 -3.661 2.944 -0.495 +FC4 C20 C5 C CR16 0 -3.464 1.578 -0.423 +FC4 C15 C6 C CR6 0 -4.473 0.708 -0.002 +FC4 C13 C7 C CR6 0 -4.219 -0.768 0.094 +FC4 N4 N1 N N20 0 -2.927 -1.098 0.206 +FC4 C12 C8 C CR6 0 -5.206 -1.784 0.143 +FC4 C14 C9 C CSP 0 -6.626 -1.633 0.018 +FC4 N5 N2 N NSP 0 -7.758 -1.515 -0.084 +FC4 C11 C10 C CR6 0 -4.796 -3.156 0.263 +FC4 O4 O1 O O 0 -5.567 -4.119 0.288 +FC4 N3 N3 N NH1 0 -3.442 -3.365 0.366 +FC4 C10 C11 C CR6 0 -2.561 -2.338 0.374 +FC4 S2 S1 S S2 0 -0.887 -2.841 0.476 +FC4 C9 C12 C CH3 0 0.016 -2.153 -1.908 +FC4 C8 C13 C CH1 0 0.121 -1.632 -0.472 +FC4 C7 C14 C C 0 1.571 -1.478 -0.015 +FC4 N2 N4 N NH1 0 2.302 -0.458 -0.531 +FC4 C6 C15 C CR16 0 5.519 0.390 1.166 +FC4 C5 C16 C CR16 0 4.279 -0.172 0.943 +FC4 C4 C17 C CR6 0 3.581 0.088 -0.236 +FC4 O3 O2 O O 0 2.019 -2.313 0.765 +FC4 C3 C18 C CR16 0 4.180 0.896 -1.202 +FC4 C2 C19 C CR16 0 5.423 1.452 -0.985 +FC4 C1 C20 C CR6 0 6.098 1.200 0.199 +FC4 S1 S2 S S3 0 7.692 1.927 0.455 +FC4 O2 O3 O O 0 8.202 1.472 1.707 +FC4 O1 O4 O O 0 8.457 1.690 -0.724 +FC4 N1 N5 N N32 0 7.502 3.513 0.579 +FC4 H1 H1 H H 0 -6.359 0.759 0.743 +FC4 H2 H2 H H 0 -6.691 3.028 0.637 +FC4 H3 H3 H H 0 -2.978 3.505 -0.808 +FC4 H4 H4 H H 0 -2.645 1.232 -0.710 +FC4 H5 H5 H H 0 -3.160 -4.173 0.446 +FC4 H6 H6 H H 0 -0.916 -2.191 -2.173 +FC4 H7 H7 H H 0 0.402 -3.042 -1.958 +FC4 H8 H8 H H 0 0.498 -1.558 -2.503 +FC4 H9 H9 H H 0 -0.315 -0.756 -0.426 +FC4 H10 H10 H H 0 1.896 -0.006 -1.171 +FC4 H11 H11 H H 0 5.969 0.215 1.968 +FC4 H12 H12 H H 0 3.890 -0.711 1.605 +FC4 H13 H13 H H 0 3.728 1.072 -2.007 +FC4 H14 H14 H H 0 5.810 1.999 -1.639 +FC4 H15 H15 H H 0 8.244 3.942 0.648 +FC4 H16 H16 H H 0 6.927 3.836 0.026 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FC4 C16 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>} +FC4 C17 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +FC4 C18 C[6a](C[6a]C[6a]H)2(Cl){1|C<3>,2|H<1>} +FC4 CL Cl(C[6a]C[6a]2) +FC4 C19 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +FC4 C20 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>} +FC4 C15 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)2{1|C<2>,2|H<1>,3|C<3>} +FC4 C13 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(N[6a]C[6a]){1|N<3>,1|O<1>,1|S<2>,2|C<3>,2|H<1>} +FC4 N4 N[6a](C[6a]C[6a]2)(C[6a]N[6a]S){1|C<2>,1|H<1>,3|C<3>} +FC4 C12 C[6a](C[6a]C[6a]N[6a])(C[6a]N[6a]O)(CN){1|H<1>,3|C<3>} +FC4 C14 C(C[6a]C[6a]2)(N) +FC4 N5 N(CC[6a]) +FC4 C11 C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,1|N<2>,1|S<2>} +FC4 O4 O(C[6a]C[6a]N[6a]) +FC4 N3 N[6a](C[6a]C[6a]O)(C[6a]N[6a]S)(H){1|C<2>,1|C<3>} +FC4 C10 C[6a](N[6a]C[6a]H)(N[6a]C[6a])(SC){1|O<1>,2|C<3>} +FC4 S2 S(C[6a]N[6a]2)(CCCH) +FC4 C9 C(CCHS)(H)3 +FC4 C8 C(SC[6a])(CH3)(CNO)(H) +FC4 C7 C(NC[6a]H)(CCHS)(O) +FC4 N2 N(C[6a]C[6a]2)(CCO)(H) +FC4 C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +FC4 C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|S<4>} +FC4 C4 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +FC4 O3 O(CCN) +FC4 C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|S<4>} +FC4 C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +FC4 C1 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +FC4 S1 S(C[6a]C[6a]2)(NHH)(O)2 +FC4 O2 O(SC[6a]NO) +FC4 O1 O(SC[6a]NO) +FC4 N1 N(SC[6a]OO)(H)2 +FC4 H1 H(C[6a]C[6a]2) +FC4 H2 H(C[6a]C[6a]2) +FC4 H3 H(C[6a]C[6a]2) +FC4 H4 H(C[6a]C[6a]2) +FC4 H5 H(N[6a]C[6a]2) +FC4 H6 H(CCHH) +FC4 H7 H(CCHH) +FC4 H8 H(CCHH) +FC4 H9 H(CCCS) +FC4 H10 H(NC[6a]C) +FC4 H11 H(C[6a]C[6a]2) +FC4 H12 H(C[6a]C[6a]2) +FC4 H13 H(C[6a]C[6a]2) +FC4 H14 H(C[6a]C[6a]2) +FC4 H15 H(NHS) +FC4 H16 H(NHS) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FC4 C18 CL SINGLE n 1.741 0.0100 1.741 0.0100 -FC4 C18 C19 DOUBLE y 1.376 0.0100 1.376 0.0100 -FC4 C19 C20 SINGLE y 1.383 0.0100 1.383 0.0100 -FC4 C17 C18 SINGLE y 1.376 0.0100 1.376 0.0100 -FC4 C20 C15 DOUBLE y 1.391 0.0100 1.391 0.0100 -FC4 C16 C17 DOUBLE y 1.383 0.0100 1.383 0.0100 -FC4 C16 C15 SINGLE y 1.391 0.0100 1.391 0.0100 -FC4 C15 C13 SINGLE n 1.486 0.0100 1.486 0.0100 -FC4 C14 N5 TRIPLE n 1.149 0.0200 1.149 0.0200 -FC4 C9 C8 SINGLE n 1.517 0.0118 1.517 0.0118 -FC4 C12 C14 SINGLE n 1.436 0.0100 1.436 0.0100 -FC4 C13 C12 DOUBLE y 1.402 0.0100 1.402 0.0100 -FC4 C13 N4 SINGLE y 1.353 0.0183 1.353 0.0183 -FC4 C12 C11 SINGLE y 1.440 0.0100 1.440 0.0100 -FC4 N4 C10 DOUBLE y 1.309 0.0200 1.309 0.0200 -FC4 C8 C7 SINGLE n 1.509 0.0180 1.509 0.0180 -FC4 S2 C8 SINGLE n 1.809 0.0191 1.809 0.0191 -FC4 C11 O4 DOUBLE n 1.239 0.0100 1.239 0.0100 -FC4 C11 N3 SINGLE y 1.376 0.0151 1.376 0.0151 -FC4 C7 O3 DOUBLE n 1.223 0.0143 1.223 0.0143 -FC4 C7 N2 SINGLE n 1.350 0.0120 1.350 0.0120 -FC4 N3 C10 SINGLE y 1.354 0.0102 1.354 0.0102 -FC4 C10 S2 SINGLE n 1.772 0.0127 1.772 0.0127 -FC4 N2 C4 SINGLE n 1.414 0.0100 1.414 0.0100 -FC4 C5 C4 SINGLE y 1.391 0.0100 1.391 0.0100 -FC4 C4 C3 DOUBLE y 1.391 0.0100 1.391 0.0100 -FC4 C6 C5 DOUBLE y 1.380 0.0100 1.380 0.0100 -FC4 C3 C2 SINGLE y 1.380 0.0100 1.380 0.0100 -FC4 C6 C1 SINGLE y 1.388 0.0100 1.388 0.0100 -FC4 C2 C1 DOUBLE y 1.388 0.0100 1.388 0.0100 -FC4 C1 S1 SINGLE n 1.766 0.0100 1.766 0.0100 -FC4 S1 N1 SINGLE n 1.603 0.0110 1.603 0.0110 -FC4 S1 O1 DOUBLE n 1.433 0.0100 1.433 0.0100 -FC4 S1 O2 DOUBLE n 1.433 0.0100 1.433 0.0100 -FC4 C16 H1 SINGLE n 1.082 0.0130 0.938 0.0100 -FC4 C17 H2 SINGLE n 1.082 0.0130 0.938 0.0140 -FC4 C19 H3 SINGLE n 1.082 0.0130 0.938 0.0140 -FC4 C20 H4 SINGLE n 1.082 0.0130 0.938 0.0100 -FC4 N3 H5 SINGLE n 1.016 0.0100 0.874 0.0200 -FC4 C9 H6 SINGLE n 1.089 0.0100 0.973 0.0141 -FC4 C9 H7 SINGLE n 1.089 0.0100 0.973 0.0141 -FC4 C9 H8 SINGLE n 1.089 0.0100 0.973 0.0141 -FC4 C8 H9 SINGLE n 1.089 0.0100 0.988 0.0111 -FC4 N2 H10 SINGLE n 1.016 0.0100 0.874 0.0200 -FC4 C6 H11 SINGLE n 1.082 0.0130 0.941 0.0197 -FC4 C5 H12 SINGLE n 1.082 0.0130 0.941 0.0200 -FC4 C3 H13 SINGLE n 1.082 0.0130 0.941 0.0200 -FC4 C2 H14 SINGLE n 1.082 0.0130 0.941 0.0197 -FC4 N1 H15 SINGLE n 1.036 0.0160 0.869 0.0200 -FC4 N1 H16 SINGLE n 1.036 0.0160 0.869 0.0200 +FC4 C18 CL SINGLE n 1.741 0.0126 1.741 0.0126 +FC4 C18 C19 DOUBLE y 1.376 0.0103 1.376 0.0103 +FC4 C19 C20 SINGLE y 1.381 0.0100 1.381 0.0100 +FC4 C17 C18 SINGLE y 1.376 0.0103 1.376 0.0103 +FC4 C20 C15 DOUBLE y 1.390 0.0100 1.390 0.0100 +FC4 C16 C17 DOUBLE y 1.381 0.0100 1.381 0.0100 +FC4 C16 C15 SINGLE y 1.390 0.0100 1.390 0.0100 +FC4 C15 C13 SINGLE n 1.485 0.0100 1.485 0.0100 +FC4 C14 N5 TRIPLE n 1.143 0.0104 1.143 0.0104 +FC4 C9 C8 SINGLE n 1.529 0.0100 1.529 0.0100 +FC4 C12 C14 SINGLE n 1.433 0.0100 1.433 0.0100 +FC4 C13 C12 DOUBLE y 1.407 0.0100 1.407 0.0100 +FC4 C13 N4 SINGLE y 1.332 0.0100 1.332 0.0100 +FC4 C12 C11 SINGLE y 1.438 0.0100 1.438 0.0100 +FC4 N4 C10 DOUBLE y 1.301 0.0100 1.301 0.0100 +FC4 C8 C7 SINGLE n 1.507 0.0191 1.507 0.0191 +FC4 S2 C8 SINGLE n 1.835 0.0137 1.835 0.0137 +FC4 C11 O4 DOUBLE n 1.234 0.0121 1.234 0.0121 +FC4 C11 N3 SINGLE y 1.379 0.0100 1.379 0.0100 +FC4 C7 O3 DOUBLE n 1.227 0.0115 1.227 0.0115 +FC4 C7 N2 SINGLE n 1.348 0.0100 1.348 0.0100 +FC4 N3 C10 SINGLE y 1.355 0.0100 1.355 0.0100 +FC4 C10 S2 SINGLE n 1.749 0.0100 1.749 0.0100 +FC4 N2 C4 SINGLE n 1.414 0.0100 1.414 0.0100 +FC4 C5 C4 SINGLE y 1.391 0.0100 1.391 0.0100 +FC4 C4 C3 DOUBLE y 1.391 0.0100 1.391 0.0100 +FC4 C6 C5 DOUBLE y 1.379 0.0100 1.379 0.0100 +FC4 C3 C2 SINGLE y 1.379 0.0100 1.379 0.0100 +FC4 C6 C1 SINGLE y 1.387 0.0100 1.387 0.0100 +FC4 C2 C1 DOUBLE y 1.387 0.0100 1.387 0.0100 +FC4 C1 S1 SINGLE n 1.767 0.0100 1.767 0.0100 +FC4 S1 N1 SINGLE n 1.602 0.0108 1.602 0.0108 +FC4 S1 O1 DOUBLE n 1.426 0.0100 1.426 0.0100 +FC4 S1 O2 DOUBLE n 1.426 0.0100 1.426 0.0100 +FC4 C16 H1 SINGLE n 1.085 0.0150 0.935 0.0100 +FC4 C17 H2 SINGLE n 1.085 0.0150 0.938 0.0164 +FC4 C19 H3 SINGLE n 1.085 0.0150 0.938 0.0164 +FC4 C20 H4 SINGLE n 1.085 0.0150 0.935 0.0100 +FC4 N3 H5 SINGLE n 1.013 0.0120 0.859 0.0100 +FC4 C9 H6 SINGLE n 1.092 0.0100 0.970 0.0131 +FC4 C9 H7 SINGLE n 1.092 0.0100 0.970 0.0131 +FC4 C9 H8 SINGLE n 1.092 0.0100 0.970 0.0131 +FC4 C8 H9 SINGLE n 1.092 0.0100 0.980 0.0100 +FC4 N2 H10 SINGLE n 1.013 0.0120 0.879 0.0200 +FC4 C6 H11 SINGLE n 1.085 0.0150 0.937 0.0168 +FC4 C5 H12 SINGLE n 1.085 0.0150 0.940 0.0200 +FC4 C3 H13 SINGLE n 1.085 0.0150 0.940 0.0200 +FC4 C2 H14 SINGLE n 1.085 0.0150 0.937 0.0168 +FC4 N1 H15 SINGLE n 1.018 0.0520 0.860 0.0200 +FC4 N1 H16 SINGLE n 1.018 0.0520 0.860 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -136,87 +190,88 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FC4 C17 C16 C15 121.159 1.50 -FC4 C17 C16 H1 119.327 1.50 -FC4 C15 C16 H1 119.514 1.50 -FC4 C18 C17 C16 119.087 1.50 -FC4 C18 C17 H2 120.458 1.50 -FC4 C16 C17 H2 120.455 1.50 -FC4 CL C18 C19 119.388 1.50 -FC4 CL C18 C17 119.382 1.50 -FC4 C19 C18 C17 121.223 1.50 -FC4 C18 C19 C20 119.087 1.50 -FC4 C18 C19 H3 120.458 1.50 -FC4 C20 C19 H3 120.455 1.50 -FC4 C19 C20 C15 121.159 1.50 -FC4 C19 C20 H4 119.327 1.50 -FC4 C15 C20 H4 119.514 1.50 -FC4 C20 C15 C16 118.285 1.50 -FC4 C20 C15 C13 120.858 1.50 -FC4 C16 C15 C13 120.858 1.50 -FC4 C15 C13 C12 124.455 1.50 -FC4 C15 C13 N4 116.301 1.50 -FC4 C12 C13 N4 119.243 2.48 -FC4 C13 N4 C10 118.621 1.50 -FC4 C14 C12 C13 121.996 1.58 -FC4 C14 C12 C11 118.258 1.50 -FC4 C13 C12 C11 119.746 1.50 -FC4 N5 C14 C12 177.968 1.50 -FC4 C12 C11 O4 123.754 1.50 -FC4 C12 C11 N3 117.805 2.25 -FC4 O4 C11 N3 118.441 1.50 -FC4 C11 N3 C10 121.773 1.50 -FC4 C11 N3 H5 118.107 1.78 -FC4 C10 N3 H5 120.120 1.85 -FC4 N4 C10 N3 122.812 1.50 -FC4 N4 C10 S2 119.331 3.00 -FC4 N3 C10 S2 117.857 1.50 -FC4 C8 S2 C10 120.000 3.00 -FC4 C8 C9 H6 109.470 1.50 -FC4 C8 C9 H7 109.470 1.50 -FC4 C8 C9 H8 109.470 1.50 -FC4 H6 C9 H7 109.455 1.50 -FC4 H6 C9 H8 109.455 1.50 -FC4 H7 C9 H8 109.455 1.50 -FC4 C9 C8 C7 111.511 2.91 -FC4 C9 C8 S2 112.239 3.00 -FC4 C9 C8 H9 109.138 1.50 -FC4 C7 C8 S2 111.968 3.00 -FC4 C7 C8 H9 109.227 1.50 -FC4 S2 C8 H9 109.066 1.50 -FC4 C8 C7 O3 121.184 3.00 -FC4 C8 C7 N2 115.776 1.98 -FC4 O3 C7 N2 123.040 1.50 -FC4 C7 N2 C4 127.405 2.00 -FC4 C7 N2 H10 116.687 1.78 -FC4 C4 N2 H10 115.908 1.69 -FC4 C5 C6 C1 119.948 1.50 -FC4 C5 C6 H11 119.880 1.50 -FC4 C1 C6 H11 120.172 1.50 -FC4 C4 C5 C6 120.206 1.50 -FC4 C4 C5 H12 119.790 1.50 -FC4 C6 C5 H12 120.004 1.50 -FC4 N2 C4 C5 120.326 3.00 -FC4 N2 C4 C3 120.326 3.00 -FC4 C5 C4 C3 119.348 1.50 -FC4 C4 C3 C2 120.206 1.50 -FC4 C4 C3 H13 119.790 1.50 -FC4 C2 C3 H13 120.004 1.50 -FC4 C3 C2 C1 119.948 1.50 -FC4 C3 C2 H14 119.880 1.50 -FC4 C1 C2 H14 120.172 1.50 -FC4 C6 C1 C2 120.344 1.50 -FC4 C6 C1 S1 119.828 1.50 -FC4 C2 C1 S1 119.828 1.50 -FC4 C1 S1 N1 108.480 1.50 -FC4 C1 S1 O1 107.472 1.50 -FC4 C1 S1 O2 107.472 1.50 -FC4 N1 S1 O1 107.154 1.50 -FC4 N1 S1 O2 107.154 1.50 -FC4 O1 S1 O2 118.954 1.50 -FC4 S1 N1 H15 113.070 3.00 -FC4 S1 N1 H16 113.070 3.00 -FC4 H15 N1 H16 115.993 3.00 +FC4 C17 C16 C15 121.135 1.50 +FC4 C17 C16 H1 119.345 1.50 +FC4 C15 C16 H1 119.521 1.50 +FC4 C18 C17 C16 119.108 1.50 +FC4 C18 C17 H2 120.458 1.50 +FC4 C16 C17 H2 120.434 1.50 +FC4 CL C18 C19 119.389 1.50 +FC4 CL C18 C17 119.389 1.50 +FC4 C19 C18 C17 121.221 1.50 +FC4 C18 C19 C20 119.108 1.50 +FC4 C18 C19 H3 120.458 1.50 +FC4 C20 C19 H3 120.434 1.50 +FC4 C19 C20 C15 121.135 1.50 +FC4 C19 C20 H4 119.345 1.50 +FC4 C15 C20 H4 119.521 1.50 +FC4 C20 C15 C16 118.293 1.50 +FC4 C20 C15 C13 120.854 1.93 +FC4 C16 C15 C13 120.854 1.93 +FC4 C15 C13 C12 123.690 1.52 +FC4 C15 C13 N4 115.287 1.75 +FC4 C12 C13 N4 121.022 1.50 +FC4 C13 N4 C10 118.546 1.50 +FC4 C14 C12 C13 123.244 2.21 +FC4 C14 C12 C11 117.153 2.05 +FC4 C13 C12 C11 119.603 1.50 +FC4 N5 C14 C12 180.000 3.00 +FC4 C12 C11 O4 124.543 1.50 +FC4 C12 C11 N3 115.863 1.50 +FC4 O4 C11 N3 119.594 1.50 +FC4 C11 N3 C10 122.240 1.50 +FC4 C11 N3 H5 117.949 2.61 +FC4 C10 N3 H5 119.811 2.39 +FC4 N4 C10 N3 122.726 1.50 +FC4 N4 C10 S2 121.885 2.32 +FC4 N3 C10 S2 115.389 1.50 +FC4 C8 S2 C10 102.782 3.00 +FC4 C8 C9 H6 109.470 1.50 +FC4 C8 C9 H7 109.470 1.50 +FC4 C8 C9 H8 109.470 1.50 +FC4 H6 C9 H7 109.447 1.50 +FC4 H6 C9 H8 109.447 1.50 +FC4 H7 C9 H8 109.447 1.50 +FC4 C9 C8 C7 111.987 1.71 +FC4 C9 C8 S2 108.919 3.00 +FC4 C9 C8 H9 109.083 1.50 +FC4 C7 C8 S2 111.514 3.00 +FC4 C7 C8 H9 109.270 1.50 +FC4 S2 C8 H9 108.953 1.50 +FC4 C8 C7 O3 120.111 3.00 +FC4 C8 C7 N2 116.387 3.00 +FC4 O3 C7 N2 123.501 1.98 +FC4 C7 N2 C4 127.258 3.00 +FC4 C7 N2 H10 116.714 3.00 +FC4 C4 N2 H10 116.028 3.00 +FC4 C5 C6 C1 119.906 1.50 +FC4 C5 C6 H11 119.946 1.50 +FC4 C1 C6 H11 120.147 1.50 +FC4 C4 C5 C6 120.222 1.50 +FC4 C4 C5 H12 119.778 1.50 +FC4 C6 C5 H12 120.000 1.50 +FC4 N2 C4 C5 120.345 3.00 +FC4 N2 C4 C3 120.345 3.00 +FC4 C5 C4 C3 119.310 1.50 +FC4 C4 C3 C2 120.222 1.50 +FC4 C4 C3 H13 119.778 1.50 +FC4 C2 C3 H13 120.000 1.50 +FC4 C3 C2 C1 119.906 1.50 +FC4 C3 C2 H14 119.946 1.50 +FC4 C1 C2 H14 120.147 1.50 +FC4 C6 C1 C2 120.434 1.50 +FC4 C6 C1 S1 119.783 1.50 +FC4 C2 C1 S1 119.783 1.50 +FC4 C1 S1 N1 108.409 1.50 +FC4 C1 S1 O1 107.403 1.50 +FC4 C1 S1 O2 107.403 1.50 +FC4 N1 S1 O1 107.150 1.50 +FC4 N1 S1 O2 107.150 1.50 +FC4 O1 S1 O2 119.006 1.50 +FC4 S1 N1 H15 113.417 3.00 +FC4 S1 N1 H16 113.417 3.00 +FC4 H15 N1 H16 116.246 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -227,34 +282,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FC4 const_19 C15 C16 C17 C18 0.000 10.0 2 -FC4 const_59 C20 C15 C16 C17 0.000 10.0 2 -FC4 const_11 O4 C11 N3 C10 180.000 10.0 2 -FC4 const_15 S2 C10 N3 C11 180.000 10.0 2 -FC4 sp2_sp2_9 N4 C10 S2 C8 180.000 5.0 2 -FC4 sp3_sp3_10 C9 C8 S2 C10 180.000 10.0 3 -FC4 sp3_sp3_1 C7 C8 C9 H6 180.000 10.0 3 -FC4 sp2_sp3_1 O3 C7 C8 C9 0.000 10.0 6 -FC4 sp2_sp2_5 C8 C7 N2 C4 180.000 5.0 2 -FC4 const_24 C16 C17 C18 CL 180.000 10.0 2 -FC4 sp2_sp2_11 C5 C4 N2 C7 180.000 5.0 2 -FC4 const_39 C4 C5 C6 C1 0.000 10.0 2 -FC4 const_67 S1 C1 C6 C5 180.000 10.0 2 -FC4 const_45 N2 C4 C5 C6 180.000 10.0 2 -FC4 const_48 C2 C3 C4 N2 180.000 10.0 2 -FC4 const_51 C1 C2 C3 C4 0.000 10.0 2 -FC4 const_57 S1 C1 C2 C3 180.000 10.0 2 -FC4 sp2_sp3_9 C6 C1 S1 N1 30.000 10.0 6 -FC4 sp3_sp3_14 H15 N1 S1 O1 -60.000 10.0 3 -FC4 const_29 CL C18 C19 C20 180.000 10.0 2 -FC4 const_31 C18 C19 C20 C15 0.000 10.0 2 -FC4 const_35 C16 C15 C20 C19 0.000 10.0 2 -FC4 sp2_sp2_1 C12 C13 C15 C20 180.000 5.0 2 -FC4 const_64 C15 C13 N4 C10 180.000 10.0 2 -FC4 const_sp2_sp2_4 C14 C12 C13 C15 0.000 5.0 2 -FC4 const_18 S2 C10 N4 C13 180.000 10.0 2 -FC4 other_tor_1 N5 C14 C12 C13 90.000 10.0 1 -FC4 const_sp2_sp2_8 O4 C11 C12 C14 0.000 5.0 2 +FC4 const_0 C15 C16 C17 C18 0.000 0.0 1 +FC4 const_1 C20 C15 C16 C17 0.000 0.0 1 +FC4 const_2 O4 C11 N3 C10 180.000 0.0 1 +FC4 const_3 S2 C10 N3 C11 180.000 0.0 1 +FC4 sp2_sp2_1 N4 C10 S2 C8 180.000 5.0 2 +FC4 sp2_sp3_1 C9 C8 S2 C10 180.000 20.0 3 +FC4 sp3_sp3_1 C7 C8 C9 H6 180.000 10.0 3 +FC4 sp2_sp3_2 O3 C7 C8 C9 0.000 20.0 6 +FC4 sp2_sp2_2 C8 C7 N2 C4 180.000 5.0 2 +FC4 const_4 C16 C17 C18 CL 180.000 0.0 1 +FC4 sp2_sp2_3 C5 C4 N2 C7 180.000 5.0 2 +FC4 const_5 C4 C5 C6 C1 0.000 0.0 1 +FC4 const_6 S1 C1 C6 C5 180.000 0.0 1 +FC4 const_7 N2 C4 C5 C6 180.000 0.0 1 +FC4 const_8 C2 C3 C4 N2 180.000 0.0 1 +FC4 const_9 C1 C2 C3 C4 0.000 0.0 1 +FC4 const_10 S1 C1 C2 C3 180.000 0.0 1 +FC4 sp2_sp3_3 C6 C1 S1 N1 30.000 20.0 6 +FC4 sp3_sp3_2 H15 N1 S1 O1 -60.000 10.0 3 +FC4 const_11 CL C18 C19 C20 180.000 0.0 1 +FC4 const_12 C18 C19 C20 C15 0.000 0.0 1 +FC4 const_13 C16 C15 C20 C19 0.000 0.0 1 +FC4 sp2_sp2_4 C12 C13 C15 C20 180.000 5.0 2 +FC4 const_14 C15 C13 N4 C10 180.000 0.0 1 +FC4 const_15 C14 C12 C13 C15 0.000 0.0 1 +FC4 const_16 S2 C10 N4 C13 180.000 0.0 1 +FC4 const_17 O4 C11 C12 C14 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -263,75 +318,102 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -FC4 chir_1 C8 S2 C7 C9 negative -FC4 chir_2 S1 O1 O2 N1 both +FC4 chir_1 C8 S2 C7 C9 negative +FC4 chir_2 S1 O1 O2 N1 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FC4 plan-1 C13 0.020 -FC4 plan-1 C15 0.020 -FC4 plan-1 C16 0.020 -FC4 plan-1 C17 0.020 -FC4 plan-1 C18 0.020 -FC4 plan-1 C19 0.020 -FC4 plan-1 C20 0.020 -FC4 plan-1 CL 0.020 -FC4 plan-1 H1 0.020 -FC4 plan-1 H2 0.020 -FC4 plan-1 H3 0.020 -FC4 plan-1 H4 0.020 -FC4 plan-2 C10 0.020 -FC4 plan-2 C11 0.020 -FC4 plan-2 C12 0.020 -FC4 plan-2 C13 0.020 -FC4 plan-2 C14 0.020 -FC4 plan-2 C15 0.020 -FC4 plan-2 H5 0.020 -FC4 plan-2 N3 0.020 -FC4 plan-2 N4 0.020 -FC4 plan-2 O4 0.020 -FC4 plan-2 S2 0.020 -FC4 plan-3 C1 0.020 -FC4 plan-3 C2 0.020 -FC4 plan-3 C3 0.020 -FC4 plan-3 C4 0.020 -FC4 plan-3 C5 0.020 -FC4 plan-3 C6 0.020 -FC4 plan-3 H11 0.020 -FC4 plan-3 H12 0.020 -FC4 plan-3 H13 0.020 -FC4 plan-3 H14 0.020 -FC4 plan-3 N2 0.020 -FC4 plan-3 S1 0.020 -FC4 plan-4 C7 0.020 -FC4 plan-4 C8 0.020 -FC4 plan-4 N2 0.020 -FC4 plan-4 O3 0.020 -FC4 plan-5 C4 0.020 -FC4 plan-5 C7 0.020 -FC4 plan-5 H10 0.020 -FC4 plan-5 N2 0.020 +FC4 plan-1 C13 0.020 +FC4 plan-1 C15 0.020 +FC4 plan-1 C16 0.020 +FC4 plan-1 C17 0.020 +FC4 plan-1 C18 0.020 +FC4 plan-1 C19 0.020 +FC4 plan-1 C20 0.020 +FC4 plan-1 CL 0.020 +FC4 plan-1 H1 0.020 +FC4 plan-1 H2 0.020 +FC4 plan-1 H3 0.020 +FC4 plan-1 H4 0.020 +FC4 plan-2 C10 0.020 +FC4 plan-2 C11 0.020 +FC4 plan-2 C12 0.020 +FC4 plan-2 C13 0.020 +FC4 plan-2 C14 0.020 +FC4 plan-2 C15 0.020 +FC4 plan-2 H5 0.020 +FC4 plan-2 N3 0.020 +FC4 plan-2 N4 0.020 +FC4 plan-2 O4 0.020 +FC4 plan-2 S2 0.020 +FC4 plan-3 C1 0.020 +FC4 plan-3 C2 0.020 +FC4 plan-3 C3 0.020 +FC4 plan-3 C4 0.020 +FC4 plan-3 C5 0.020 +FC4 plan-3 C6 0.020 +FC4 plan-3 H11 0.020 +FC4 plan-3 H12 0.020 +FC4 plan-3 H13 0.020 +FC4 plan-3 H14 0.020 +FC4 plan-3 N2 0.020 +FC4 plan-3 S1 0.020 +FC4 plan-4 C7 0.020 +FC4 plan-4 C8 0.020 +FC4 plan-4 N2 0.020 +FC4 plan-4 O3 0.020 +FC4 plan-5 C4 0.020 +FC4 plan-5 C7 0.020 +FC4 plan-5 H10 0.020 +FC4 plan-5 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FC4 ring-1 C16 YES +FC4 ring-1 C17 YES +FC4 ring-1 C18 YES +FC4 ring-1 C19 YES +FC4 ring-1 C20 YES +FC4 ring-1 C15 YES +FC4 ring-2 C13 YES +FC4 ring-2 N4 YES +FC4 ring-2 C12 YES +FC4 ring-2 C11 YES +FC4 ring-2 N3 YES +FC4 ring-2 C10 YES +FC4 ring-3 C6 YES +FC4 ring-3 C5 YES +FC4 ring-3 C4 YES +FC4 ring-3 C3 YES +FC4 ring-3 C2 YES +FC4 ring-3 C1 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -FC4 SMILES ACDLabs 12.01 c1cc(Cl)ccc1C2=C(C(=O)NC(=N2)SC(C)C(=O)Nc3ccc(cc3)S(=O)(=O)N)C#N -FC4 InChI InChI 1.03 InChI=1S/C20H16ClN5O4S2/c1-11(18(27)24-14-6-8-15(9-7-14)32(23,29)30)31-20-25-17(16(10-22)19(28)26-20)12-2-4-13(21)5-3-12/h2-9,11H,1H3,(H,24,27)(H2,23,29,30)(H,25,26,28)/t11-/m1/s1 -FC4 InChIKey InChI 1.03 JDIGFAGHWNBGPU-LLVKDONJSA-N -FC4 SMILES_CANONICAL CACTVS 3.385 C[C@@H](SC1=NC(=C(C#N)C(=O)N1)c2ccc(Cl)cc2)C(=O)Nc3ccc(cc3)[S](N)(=O)=O -FC4 SMILES CACTVS 3.385 C[CH](SC1=NC(=C(C#N)C(=O)N1)c2ccc(Cl)cc2)C(=O)Nc3ccc(cc3)[S](N)(=O)=O -FC4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 C[C@H](C(=O)Nc1ccc(cc1)S(=O)(=O)N)SC2=NC(=C(C(=O)N2)C#N)c3ccc(cc3)Cl -FC4 SMILES "OpenEye OEToolkits" 2.0.4 CC(C(=O)Nc1ccc(cc1)S(=O)(=O)N)SC2=NC(=C(C(=O)N2)C#N)c3ccc(cc3)Cl +FC4 SMILES ACDLabs 12.01 "c1cc(Cl)ccc1C2=C(C(=O)NC(=N2)SC(C)C(=O)Nc3ccc(cc3)S(=O)(=O)N)C#N" +FC4 InChI InChI 1.03 "InChI=1S/C20H16ClN5O4S2/c1-11(18(27)24-14-6-8-15(9-7-14)32(23,29)30)31-20-25-17(16(10-22)19(28)26-20)12-2-4-13(21)5-3-12/h2-9,11H,1H3,(H,24,27)(H2,23,29,30)(H,25,26,28)/t11-/m1/s1" +FC4 InChIKey InChI 1.03 JDIGFAGHWNBGPU-LLVKDONJSA-N +FC4 SMILES_CANONICAL CACTVS 3.385 "C[C@@H](SC1=NC(=C(C#N)C(=O)N1)c2ccc(Cl)cc2)C(=O)Nc3ccc(cc3)[S](N)(=O)=O" +FC4 SMILES CACTVS 3.385 "C[CH](SC1=NC(=C(C#N)C(=O)N1)c2ccc(Cl)cc2)C(=O)Nc3ccc(cc3)[S](N)(=O)=O" +FC4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@H](C(=O)Nc1ccc(cc1)S(=O)(=O)N)SC2=NC(=C(C(=O)N2)C#N)c3ccc(cc3)Cl" +FC4 SMILES "OpenEye OEToolkits" 2.0.4 "CC(C(=O)Nc1ccc(cc1)S(=O)(=O)N)SC2=NC(=C(C(=O)N2)C#N)c3ccc(cc3)Cl" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FC4 acedrg 243 "dictionary generator" -FC4 acedrg_database 11 "data source" -FC4 rdkit 2017.03.2 "Chemoinformatics tool" -FC4 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FC4 acedrg 326 "dictionary generator" +FC4 acedrg_database 12 "data source" +FC4 rdkit 2023.03.3 "Chemoinformatics tool" +FC4 servalcat 0.4.120 'optimization tool' diff --git a/f/FCS.cif b/f/FCS.cif index ddec521d3..3a83a154b 100644 --- a/f/FCS.cif +++ b/f/FCS.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,137 +7,197 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FCS FCS (7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-8-(3-methylbutyl)-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one NON-POLYMER 53 30 . -# +FCS FCS "(7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-8-(3-methylbutyl)-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one" NON-POLYMER 53 30 . + data_comp_FCS -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FCS N2 N NRD6 0 -27.445 -56.504 37.103 -FCS C3 C CR66 0 -28.094 -58.395 35.756 -FCS C4 C CR66 0 -26.901 -58.196 34.994 -FCS C5 C CR6 0 -28.537 -60.534 34.657 -FCS C6 C CH1 0 -27.191 -60.427 33.959 -FCS C7 C CH2 0 -30.359 -59.461 35.912 -FCS C8 C CSP 0 -30.505 -60.078 37.234 -FCS C9 C CSP 0 -30.608 -60.551 38.307 -FCS C10 C CH2 0 -25.773 -58.655 32.790 -FCS C11 C CH2 0 -26.411 -57.626 31.868 -FCS C12 C CH1 0 -25.409 -56.944 30.936 -FCS C15 C CH3 0 -26.191 -61.394 34.566 -FCS C16 C CR6 0 -24.504 -54.765 35.808 -FCS C17 C CR16 0 -24.857 -54.242 34.564 -FCS C18 C CR6 0 -23.886 -53.644 33.795 -FCS C19 C CR6 0 -22.569 -53.545 34.223 -FCS C20 C CR6 0 -22.246 -54.073 35.466 -FCS C21 C CR16 0 -23.189 -54.680 36.264 -FCS N1 N NRD6 0 -26.040 -57.201 35.293 -FCS C1 C CR6 0 -26.345 -56.390 36.328 -FCS C2 C CR16 0 -28.304 -57.486 36.835 -FCS N3 N NR6 0 -28.972 -59.470 35.420 -FCS N4 N NR6 0 -26.617 -59.056 33.935 -FCS O1 O O 0 -29.210 -61.546 34.494 -FCS C13 C CH3 0 -24.831 -57.925 29.927 -FCS C14 C CH3 0 -26.042 -55.758 30.224 -FCS N5 N NH1 0 -25.478 -55.386 36.623 -FCS F1 F F 0 -20.969 -53.987 35.901 -FCS F2 F F 0 -24.220 -53.136 32.587 -FCS O2 O OH1 0 -21.613 -52.943 33.440 -FCS H1 H H 0 -27.338 -60.699 33.018 -FCS H2 H H 0 -30.677 -58.546 35.951 -FCS H3 H H 0 -30.929 -59.927 35.280 -FCS H4 H H 0 -30.674 -60.926 39.179 -FCS H5 H H 0 -24.926 -58.291 33.134 -FCS H6 H H 0 -25.553 -59.456 32.263 -FCS H7 H H 0 -26.854 -56.945 32.407 -FCS H8 H H 0 -27.095 -58.065 31.329 -FCS H9 H H 0 -24.666 -56.604 31.492 -FCS H10 H H 0 -26.534 -62.302 34.500 -FCS H11 H H 0 -26.048 -61.171 35.503 -FCS H12 H H 0 -25.346 -61.333 34.088 -FCS H13 H H 0 -25.735 -54.301 34.264 -FCS H14 H H 0 -22.958 -55.029 37.094 -FCS H15 H H 0 -29.071 -57.571 37.367 -FCS H16 H H 0 -25.550 -58.448 29.533 -FCS H17 H H 0 -24.205 -58.521 30.374 -FCS H18 H H 0 -24.366 -57.436 29.226 -FCS H19 H H 0 -26.420 -55.148 30.881 -FCS H20 H H 0 -26.747 -56.073 29.632 -FCS H21 H H 0 -25.365 -55.294 29.702 -FCS H22 H H 0 -25.529 -55.085 37.443 -FCS H23 H H 0 -20.823 -53.282 33.388 +FCS N2 N1 N N20 0 1.816 1.220 -1.457 +FCS C3 C1 C CR66 0 -0.436 0.516 -1.899 +FCS C4 C2 C CR66 0 -0.346 -0.319 -0.735 +FCS C5 C3 C CR6 0 -2.790 -0.142 -2.188 +FCS C6 C4 C CH1 0 -2.791 -0.687 -0.776 +FCS C7 C5 C CH2 0 -1.768 1.246 -3.924 +FCS C8 C6 C CSP 0 -2.073 2.669 -3.756 +FCS C9 C7 C CSP 0 -2.319 3.811 -3.620 +FCS C10 C8 C CH2 0 -1.261 -2.383 0.450 +FCS C11 C9 C CH2 0 -1.399 -2.201 1.969 +FCS C12 C10 C CH1 0 -2.736 -2.647 2.596 +FCS C15 C11 C CH3 0 -3.402 0.341 0.178 +FCS C16 C12 C CR6 0 4.136 1.132 0.494 +FCS C17 C13 C CR16 0 5.287 0.553 1.025 +FCS C18 C14 C CR6 0 6.418 1.316 1.180 +FCS C19 C15 C CR6 0 6.452 2.665 0.872 +FCS C20 C16 C CR6 0 5.284 3.225 0.379 +FCS C21 C17 C CR16 0 4.136 2.496 0.203 +FCS N1 N2 N N20 0 0.805 -0.391 -0.034 +FCS C1 C18 C CR6 0 1.821 0.417 -0.376 +FCS C2 C19 C CR16 0 0.709 1.288 -2.179 +FCS N3 N3 N NH0 0 -1.671 0.525 -2.638 +FCS N4 N4 N NH0 0 -1.428 -1.150 -0.361 +FCS O1 O1 O O 0 -3.794 -0.272 -2.876 +FCS C13 C20 C CH3 0 -3.166 -1.705 3.745 +FCS C14 C21 C CH3 0 -2.676 -4.117 3.082 +FCS N5 N5 N NH1 0 2.971 0.328 0.359 +FCS F1 F1 F F 0 5.277 4.542 0.065 +FCS F2 F2 F F 0 7.539 0.731 1.664 +FCS O2 O2 O OH1 0 7.587 3.377 1.052 +FCS H1 H1 H H 0 -3.388 -1.481 -0.766 +FCS H2 H2 H H 0 -2.457 0.841 -4.481 +FCS H3 H3 H H 0 -0.926 1.157 -4.407 +FCS H4 H4 H H 0 -2.518 4.736 -3.510 +FCS H5 H5 H H 0 -1.918 -3.057 0.142 +FCS H6 H6 H H 0 -0.367 -2.755 0.264 +FCS H7 H7 H H 0 -0.672 -2.683 2.401 +FCS H8 H8 H H 0 -1.260 -1.257 2.166 +FCS H9 H9 H H 0 -3.454 -2.601 1.911 +FCS H10 H10 H H 0 -4.277 0.609 -0.149 +FCS H11 H11 H H 0 -2.824 1.121 0.230 +FCS H12 H12 H H 0 -3.494 -0.049 1.062 +FCS H13 H13 H H 0 5.299 -0.354 1.230 +FCS H14 H14 H H 0 3.369 2.902 -0.131 +FCS H15 H15 H H 0 0.720 1.874 -2.919 +FCS H16 H16 H H 0 -3.236 -0.794 3.412 +FCS H17 H17 H H 0 -2.507 -1.735 4.461 +FCS H18 H18 H H 0 -4.031 -1.984 4.092 +FCS H19 H19 H H 0 -3.548 -4.387 3.419 +FCS H20 H20 H H 0 -2.016 -4.203 3.792 +FCS H21 H21 H H 0 -2.429 -4.696 2.341 +FCS H22 H22 H H 0 2.977 -0.391 0.866 +FCS H23 H23 H H 0 7.512 4.205 0.834 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FCS N2 N[6a](C[6a]C[6,6a]H)(C[6a]N[6a]N){1|C<3>,1|N<3>} +FCS C3 C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]H)(N[6]C[6]C){1|C<3>,1|O<1>,2|C<4>} +FCS C4 C[6,6a](C[6,6a]C[6a]N[6])(N[6a]C[6a])(N[6]C[6]C){1|C<3>,1|N<2>,1|N<3>,2|C<4>,2|H<1>} +FCS C5 C[6](N[6]C[6,6a]C)(C[6]N[6]CH)(O){1|C<4>,2|C<3>} +FCS C6 C[6](N[6]C[6,6a]C)(C[6]N[6]O)(CH3)(H){1|C<3>,1|C<4>,1|N<2>} +FCS C7 C(N[6]C[6,6a]C[6])(CC)(H)2 +FCS C8 C(CN[6]HH)(CH) +FCS C9 C(CC)(H) +FCS C10 C(N[6]C[6,6a]C[6])(CCHH)(H)2 +FCS C11 C(CN[6]HH)(CCCH)(H)2 +FCS C12 C(CCHH)(CH3)2(H) +FCS C15 C(C[6]C[6]N[6]H)(H)3 +FCS C16 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,2|F<1>} +FCS C17 C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +FCS C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(F){1|C<3>,1|F<1>,1|N<3>} +FCS C19 C[6a](C[6a]C[6a]F)2(OH){1|C<3>,2|H<1>} +FCS C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(F){1|C<3>,1|F<1>,1|N<3>} +FCS C21 C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +FCS N1 N[6a](C[6,6a]C[6,6a]N[6])(C[6a]N[6a]N){1|C<3>,1|N<3>,2|C<4>} +FCS C1 C[6a](N[6a]C[6,6a])(N[6a]C[6a])(NC[6a]H){1|C<3>,1|H<1>,1|N<3>} +FCS C2 C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|N<2>,2|N<3>} +FCS N3 N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCHH){1|C<4>,1|N<3>,2|H<1>,2|N<2>} +FCS N4 N[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6]CH)(CCHH){1|N<3>,1|O<1>,2|C<3>} +FCS O1 O(C[6]C[6]N[6]) +FCS C13 C(CCCH)(H)3 +FCS C14 C(CCCH)(H)3 +FCS N5 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +FCS F1 F(C[6a]C[6a]2) +FCS F2 F(C[6a]C[6a]2) +FCS O2 O(C[6a]C[6a]2)(H) +FCS H1 H(C[6]C[6]N[6]C) +FCS H2 H(CN[6]CH) +FCS H3 H(CN[6]CH) +FCS H4 H(CC) +FCS H5 H(CN[6]CH) +FCS H6 H(CN[6]CH) +FCS H7 H(CCCH) +FCS H8 H(CCCH) +FCS H9 H(CC3) +FCS H10 H(CC[6]HH) +FCS H11 H(CC[6]HH) +FCS H12 H(CC[6]HH) +FCS H13 H(C[6a]C[6a]2) +FCS H14 H(C[6a]C[6a]2) +FCS H15 H(C[6a]C[6,6a]N[6a]) +FCS H16 H(CCHH) +FCS H17 H(CCHH) +FCS H18 H(CCHH) +FCS H19 H(CCHH) +FCS H20 H(CCHH) +FCS H21 H(CCHH) +FCS H22 H(NC[6a]2) +FCS H23 H(OC[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FCS C12 C14 SINGLE n 1.521 0.0151 1.521 0.0151 -FCS C12 C13 SINGLE n 1.521 0.0151 1.521 0.0151 -FCS C11 C12 SINGLE n 1.527 0.0183 1.527 0.0183 -FCS C10 C11 SINGLE n 1.520 0.0149 1.520 0.0149 -FCS C18 F2 SINGLE n 1.352 0.0137 1.352 0.0137 -FCS C10 N4 SINGLE n 1.474 0.0100 1.474 0.0100 -FCS C19 O2 SINGLE n 1.374 0.0155 1.374 0.0155 -FCS C6 C15 SINGLE n 1.517 0.0114 1.517 0.0114 -FCS C6 N4 SINGLE n 1.475 0.0163 1.475 0.0163 -FCS C5 C6 SINGLE n 1.513 0.0112 1.513 0.0112 -FCS C4 N4 SINGLE n 1.382 0.0200 1.382 0.0200 -FCS C18 C19 SINGLE y 1.385 0.0100 1.385 0.0100 -FCS C17 C18 DOUBLE y 1.372 0.0100 1.372 0.0100 -FCS C5 O1 DOUBLE n 1.225 0.0100 1.225 0.0100 -FCS C19 C20 DOUBLE y 1.385 0.0100 1.385 0.0100 -FCS C5 N3 SINGLE n 1.370 0.0100 1.370 0.0100 -FCS C16 C17 SINGLE y 1.390 0.0100 1.390 0.0100 -FCS C4 N1 DOUBLE y 1.345 0.0100 1.345 0.0100 -FCS C3 C4 SINGLE y 1.421 0.0200 1.421 0.0200 -FCS N1 C1 SINGLE y 1.343 0.0120 1.343 0.0120 -FCS C3 N3 SINGLE n 1.414 0.0133 1.414 0.0133 -FCS C7 N3 SINGLE n 1.465 0.0100 1.465 0.0100 -FCS C20 F1 SINGLE n 1.352 0.0137 1.352 0.0137 -FCS C20 C21 SINGLE y 1.372 0.0100 1.372 0.0100 -FCS C16 C21 DOUBLE y 1.390 0.0100 1.390 0.0100 -FCS C16 N5 SINGLE n 1.413 0.0102 1.413 0.0102 -FCS C3 C2 DOUBLE y 1.402 0.0200 1.402 0.0200 -FCS C1 N5 SINGLE n 1.353 0.0130 1.353 0.0130 -FCS N2 C1 DOUBLE y 1.343 0.0119 1.343 0.0119 -FCS C7 C8 SINGLE n 1.466 0.0100 1.466 0.0100 -FCS N2 C2 SINGLE y 1.328 0.0100 1.328 0.0100 -FCS C8 C9 TRIPLE n 1.177 0.0110 1.177 0.0110 -FCS C6 H1 SINGLE n 1.089 0.0100 0.991 0.0170 -FCS C7 H2 SINGLE n 1.089 0.0100 0.970 0.0100 -FCS C7 H3 SINGLE n 1.089 0.0100 0.970 0.0100 -FCS C9 H4 SINGLE n 1.048 0.0100 0.950 0.0200 -FCS C10 H5 SINGLE n 1.089 0.0100 0.984 0.0191 -FCS C10 H6 SINGLE n 1.089 0.0100 0.984 0.0191 -FCS C11 H7 SINGLE n 1.089 0.0100 0.975 0.0100 -FCS C11 H8 SINGLE n 1.089 0.0100 0.975 0.0100 -FCS C12 H9 SINGLE n 1.089 0.0100 0.989 0.0162 -FCS C15 H10 SINGLE n 1.089 0.0100 0.973 0.0189 -FCS C15 H11 SINGLE n 1.089 0.0100 0.973 0.0189 -FCS C15 H12 SINGLE n 1.089 0.0100 0.973 0.0189 -FCS C17 H13 SINGLE n 1.082 0.0130 0.930 0.0100 -FCS C21 H14 SINGLE n 1.082 0.0130 0.930 0.0100 -FCS C2 H15 SINGLE n 1.082 0.0130 0.939 0.0199 -FCS C13 H16 SINGLE n 1.089 0.0100 0.973 0.0146 -FCS C13 H17 SINGLE n 1.089 0.0100 0.973 0.0146 -FCS C13 H18 SINGLE n 1.089 0.0100 0.973 0.0146 -FCS C14 H19 SINGLE n 1.089 0.0100 0.973 0.0146 -FCS C14 H20 SINGLE n 1.089 0.0100 0.973 0.0146 -FCS C14 H21 SINGLE n 1.089 0.0100 0.973 0.0146 -FCS N5 H22 SINGLE n 1.016 0.0100 0.874 0.0200 -FCS O2 H23 SINGLE n 0.966 0.0059 0.861 0.0200 +FCS C12 C14 SINGLE n 1.519 0.0200 1.519 0.0200 +FCS C12 C13 SINGLE n 1.519 0.0200 1.519 0.0200 +FCS C11 C12 SINGLE n 1.525 0.0119 1.525 0.0119 +FCS C10 C11 SINGLE n 1.518 0.0166 1.518 0.0166 +FCS C18 F2 SINGLE n 1.354 0.0100 1.354 0.0100 +FCS C10 N4 SINGLE n 1.474 0.0100 1.474 0.0100 +FCS C19 O2 SINGLE n 1.348 0.0144 1.348 0.0144 +FCS C6 C15 SINGLE n 1.527 0.0100 1.527 0.0100 +FCS C6 N4 SINGLE n 1.479 0.0154 1.479 0.0154 +FCS C5 C6 SINGLE n 1.511 0.0127 1.511 0.0127 +FCS C4 N4 SINGLE n 1.383 0.0200 1.383 0.0200 +FCS C18 C19 SINGLE y 1.386 0.0100 1.386 0.0100 +FCS C17 C18 DOUBLE y 1.372 0.0100 1.372 0.0100 +FCS C5 O1 DOUBLE n 1.221 0.0100 1.221 0.0100 +FCS C19 C20 DOUBLE y 1.386 0.0100 1.386 0.0100 +FCS C5 N3 SINGLE n 1.364 0.0100 1.364 0.0100 +FCS C16 C17 SINGLE y 1.390 0.0106 1.390 0.0106 +FCS C4 N1 DOUBLE y 1.345 0.0142 1.345 0.0142 +FCS C3 C4 SINGLE y 1.420 0.0200 1.420 0.0200 +FCS N1 C1 SINGLE y 1.341 0.0129 1.341 0.0129 +FCS C3 N3 SINGLE n 1.422 0.0100 1.422 0.0100 +FCS C7 N3 SINGLE n 1.466 0.0100 1.466 0.0100 +FCS C20 F1 SINGLE n 1.354 0.0100 1.354 0.0100 +FCS C20 C21 SINGLE y 1.372 0.0100 1.372 0.0100 +FCS C16 C21 DOUBLE y 1.390 0.0106 1.390 0.0106 +FCS C16 N5 SINGLE n 1.414 0.0100 1.414 0.0100 +FCS C3 C2 DOUBLE y 1.395 0.0140 1.395 0.0140 +FCS C1 N5 SINGLE n 1.357 0.0123 1.357 0.0123 +FCS N2 C1 DOUBLE y 1.347 0.0117 1.347 0.0117 +FCS C7 C8 SINGLE n 1.465 0.0100 1.465 0.0100 +FCS N2 C2 SINGLE y 1.324 0.0117 1.324 0.0117 +FCS C8 C9 TRIPLE n 1.176 0.0100 1.176 0.0100 +FCS C6 H1 SINGLE n 1.092 0.0100 0.994 0.0100 +FCS C7 H2 SINGLE n 1.092 0.0100 0.975 0.0100 +FCS C7 H3 SINGLE n 1.092 0.0100 0.975 0.0100 +FCS C9 H4 SINGLE n 1.044 0.0220 0.953 0.0200 +FCS C10 H5 SINGLE n 1.092 0.0100 0.987 0.0200 +FCS C10 H6 SINGLE n 1.092 0.0100 0.987 0.0200 +FCS C11 H7 SINGLE n 1.092 0.0100 0.973 0.0100 +FCS C11 H8 SINGLE n 1.092 0.0100 0.973 0.0100 +FCS C12 H9 SINGLE n 1.092 0.0100 0.992 0.0164 +FCS C15 H10 SINGLE n 1.092 0.0100 0.972 0.0188 +FCS C15 H11 SINGLE n 1.092 0.0100 0.972 0.0188 +FCS C15 H12 SINGLE n 1.092 0.0100 0.972 0.0188 +FCS C17 H13 SINGLE n 1.085 0.0150 0.930 0.0100 +FCS C21 H14 SINGLE n 1.085 0.0150 0.930 0.0100 +FCS C2 H15 SINGLE n 1.085 0.0150 0.946 0.0182 +FCS C13 H16 SINGLE n 1.092 0.0100 0.972 0.0156 +FCS C13 H17 SINGLE n 1.092 0.0100 0.972 0.0156 +FCS C13 H18 SINGLE n 1.092 0.0100 0.972 0.0156 +FCS C14 H19 SINGLE n 1.092 0.0100 0.972 0.0156 +FCS C14 H20 SINGLE n 1.092 0.0100 0.972 0.0156 +FCS C14 H21 SINGLE n 1.092 0.0100 0.972 0.0156 +FCS N5 H22 SINGLE n 1.013 0.0120 0.876 0.0200 +FCS O2 H23 SINGLE n 0.966 0.0059 0.858 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -146,101 +205,102 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FCS C1 N2 C2 117.282 1.50 -FCS C4 C3 N3 120.757 1.50 -FCS C4 C3 C2 116.935 1.50 -FCS N3 C3 C2 122.308 1.55 -FCS N4 C4 N1 117.996 1.73 -FCS N4 C4 C3 120.685 1.50 -FCS N1 C4 C3 121.319 1.74 -FCS C6 C5 O1 120.984 2.03 -FCS C6 C5 N3 117.242 1.63 -FCS O1 C5 N3 121.763 1.50 -FCS C15 C6 N4 110.271 2.01 -FCS C15 C6 C5 111.001 1.50 -FCS C15 C6 H1 107.754 1.50 -FCS N4 C6 C5 111.615 2.21 -FCS N4 C6 H1 107.027 1.50 -FCS C5 C6 H1 107.251 2.05 -FCS N3 C7 C8 112.965 1.86 -FCS N3 C7 H2 108.601 1.50 -FCS N3 C7 H3 108.601 1.50 -FCS C8 C7 H2 108.990 1.50 -FCS C8 C7 H3 108.990 1.50 -FCS H2 C7 H3 107.179 1.50 -FCS C7 C8 C9 178.633 1.50 -FCS C8 C9 H4 179.497 1.50 -FCS C11 C10 N4 114.361 1.65 -FCS C11 C10 H5 109.078 1.50 -FCS C11 C10 H6 109.078 1.50 -FCS N4 C10 H5 108.783 1.50 -FCS N4 C10 H6 108.783 1.50 -FCS H5 C10 H6 107.849 1.50 -FCS C12 C11 C10 113.118 1.61 -FCS C12 C11 H7 108.998 1.50 -FCS C12 C11 H8 108.998 1.50 -FCS C10 C11 H7 109.057 1.50 -FCS C10 C11 H8 109.057 1.50 -FCS H7 C11 H8 107.715 1.50 -FCS C14 C12 C13 110.507 1.50 -FCS C14 C12 C11 111.365 2.00 -FCS C14 C12 H9 108.052 1.50 -FCS C13 C12 C11 111.365 2.00 -FCS C13 C12 H9 108.052 1.50 -FCS C11 C12 H9 107.675 1.50 -FCS C6 C15 H10 109.652 1.50 -FCS C6 C15 H11 109.652 1.50 -FCS C6 C15 H12 109.652 1.50 -FCS H10 C15 H11 109.356 1.50 -FCS H10 C15 H12 109.356 1.50 -FCS H11 C15 H12 109.356 1.50 -FCS C17 C16 C21 120.218 2.01 -FCS C17 C16 N5 119.891 2.70 -FCS C21 C16 N5 119.891 2.70 -FCS C18 C17 C16 118.782 1.50 -FCS C18 C17 H13 120.935 1.50 -FCS C16 C17 H13 120.284 1.50 -FCS F2 C18 C19 118.856 1.50 -FCS F2 C18 C17 119.178 1.50 -FCS C19 C18 C17 121.965 1.50 -FCS O2 C19 C18 120.856 3.00 -FCS O2 C19 C20 120.856 3.00 -FCS C18 C19 C20 118.289 1.50 -FCS C19 C20 F1 118.856 1.50 -FCS C19 C20 C21 121.965 1.50 -FCS F1 C20 C21 119.178 1.50 -FCS C20 C21 C16 118.782 1.50 -FCS C20 C21 H14 120.935 1.50 -FCS C16 C21 H14 120.284 1.50 -FCS C4 N1 C1 117.457 1.50 -FCS N1 C1 N5 117.207 2.85 -FCS N1 C1 N2 125.271 1.50 -FCS N5 C1 N2 117.522 2.95 -FCS C3 C2 N2 121.737 1.50 -FCS C3 C2 H15 119.070 1.50 -FCS N2 C2 H15 119.194 1.50 -FCS C5 N3 C3 122.140 1.51 -FCS C5 N3 C7 118.681 1.66 -FCS C3 N3 C7 119.179 1.56 -FCS C10 N4 C6 118.242 1.78 -FCS C10 N4 C4 121.191 1.56 -FCS C6 N4 C4 120.567 3.00 -FCS C12 C13 H16 109.488 1.50 -FCS C12 C13 H17 109.488 1.50 -FCS C12 C13 H18 109.488 1.50 -FCS H16 C13 H17 109.411 1.50 -FCS H16 C13 H18 109.411 1.50 -FCS H17 C13 H18 109.411 1.50 -FCS C12 C14 H19 109.488 1.50 -FCS C12 C14 H20 109.488 1.50 -FCS C12 C14 H21 109.488 1.50 -FCS H19 C14 H20 109.411 1.50 -FCS H19 C14 H21 109.411 1.50 -FCS H20 C14 H21 109.411 1.50 -FCS C16 N5 C1 129.051 2.10 -FCS C16 N5 H22 115.917 1.50 -FCS C1 N5 H22 115.032 1.60 -FCS C19 O2 H23 120.000 3.00 +FCS C1 N2 C2 116.311 1.50 +FCS C4 C3 N3 120.365 2.18 +FCS C4 C3 C2 117.534 1.50 +FCS N3 C3 C2 122.100 2.38 +FCS N4 C4 N1 117.672 1.50 +FCS N4 C4 C3 120.683 2.18 +FCS N1 C4 C3 121.645 3.00 +FCS C6 C5 O1 122.201 1.70 +FCS C6 C5 N3 116.482 3.00 +FCS O1 C5 N3 121.317 1.50 +FCS C15 C6 N4 112.026 3.00 +FCS C15 C6 C5 111.156 1.50 +FCS C15 C6 H1 107.897 1.50 +FCS N4 C6 C5 112.897 3.00 +FCS N4 C6 H1 107.341 1.50 +FCS C5 C6 H1 108.460 1.50 +FCS N3 C7 C8 112.905 1.50 +FCS N3 C7 H2 108.911 1.50 +FCS N3 C7 H3 108.911 1.50 +FCS C8 C7 H2 109.064 1.50 +FCS C8 C7 H3 109.064 1.50 +FCS H2 C7 H3 107.887 1.50 +FCS C7 C8 C9 180.000 3.00 +FCS C8 C9 H4 180.000 3.00 +FCS C11 C10 N4 114.007 3.00 +FCS C11 C10 H5 109.255 1.50 +FCS C11 C10 H6 109.255 1.50 +FCS N4 C10 H5 108.866 1.50 +FCS N4 C10 H6 108.866 1.50 +FCS H5 C10 H6 107.864 1.50 +FCS C12 C11 C10 113.043 3.00 +FCS C12 C11 H7 108.969 1.50 +FCS C12 C11 H8 108.969 1.50 +FCS C10 C11 H7 109.191 1.50 +FCS C10 C11 H8 109.191 1.50 +FCS H7 C11 H8 107.686 1.50 +FCS C14 C12 C13 110.647 1.82 +FCS C14 C12 C11 108.364 3.00 +FCS C14 C12 H9 107.962 1.81 +FCS C13 C12 C11 108.364 3.00 +FCS C13 C12 H9 107.962 1.81 +FCS C11 C12 H9 110.391 3.00 +FCS C6 C15 H10 109.570 1.50 +FCS C6 C15 H11 109.570 1.50 +FCS C6 C15 H12 109.570 1.50 +FCS H10 C15 H11 109.376 1.50 +FCS H10 C15 H12 109.376 1.50 +FCS H11 C15 H12 109.376 1.50 +FCS C17 C16 C21 120.088 3.00 +FCS C17 C16 N5 119.956 3.00 +FCS C21 C16 N5 119.956 3.00 +FCS C18 C17 C16 118.804 1.50 +FCS C18 C17 H13 120.929 1.50 +FCS C16 C17 H13 120.267 1.50 +FCS F2 C18 C19 118.823 1.50 +FCS F2 C18 C17 118.961 1.50 +FCS C19 C18 C17 122.217 1.50 +FCS O2 C19 C18 121.064 3.00 +FCS O2 C19 C20 121.064 3.00 +FCS C18 C19 C20 117.872 2.53 +FCS C19 C20 F1 118.823 1.50 +FCS C19 C20 C21 122.217 1.50 +FCS F1 C20 C21 118.961 1.50 +FCS C20 C21 C16 118.804 1.50 +FCS C20 C21 H14 120.929 1.50 +FCS C16 C21 H14 120.267 1.50 +FCS C4 N1 C1 117.910 1.50 +FCS N1 C1 N5 117.665 3.00 +FCS N1 C1 N2 124.562 1.59 +FCS N5 C1 N2 117.774 3.00 +FCS C3 C2 N2 122.039 1.50 +FCS C3 C2 H15 119.794 3.00 +FCS N2 C2 H15 118.167 1.50 +FCS C5 N3 C3 122.260 2.20 +FCS C5 N3 C7 118.153 1.50 +FCS C3 N3 C7 119.573 1.50 +FCS C10 N4 C6 118.559 3.00 +FCS C10 N4 C4 121.133 2.85 +FCS C6 N4 C4 120.308 3.00 +FCS C12 C13 H16 109.527 1.50 +FCS C12 C13 H17 109.527 1.50 +FCS C12 C13 H18 109.527 1.50 +FCS H16 C13 H17 109.390 1.50 +FCS H16 C13 H18 109.390 1.50 +FCS H17 C13 H18 109.390 1.50 +FCS C12 C14 H19 109.527 1.50 +FCS C12 C14 H20 109.527 1.50 +FCS C12 C14 H21 109.527 1.50 +FCS H19 C14 H20 109.390 1.50 +FCS H19 C14 H21 109.390 1.50 +FCS H20 C14 H21 109.390 1.50 +FCS C16 N5 C1 129.226 3.00 +FCS C16 N5 H22 116.008 3.00 +FCS C1 N5 H22 114.766 3.00 +FCS C19 O2 H23 111.516 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -251,35 +311,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FCS const_22 N5 C1 N2 C2 180.000 10.0 2 -FCS const_39 C3 C2 N2 C1 0.000 10.0 2 -FCS sp3_sp3_10 C14 C12 C13 H16 180.000 10.0 3 -FCS sp3_sp3_4 C13 C12 C14 H19 60.000 10.0 3 -FCS const_sp2_sp2_3 N5 C16 C17 C18 180.000 5.0 2 -FCS const_37 N5 C16 C21 C20 180.000 10.0 2 -FCS sp2_sp2_15 C17 C16 N5 C1 180.000 5.0 2 -FCS const_sp2_sp2_6 C16 C17 C18 F2 180.000 5.0 2 -FCS const_12 F2 C18 C19 O2 0.000 10.0 2 -FCS const_16 O2 C19 C20 F1 0.000 10.0 2 -FCS sp2_sp2_9 C18 C19 O2 H23 180.000 5.0 2 -FCS const_19 F1 C20 C21 C16 180.000 10.0 2 -FCS const_24 N5 C1 N1 C4 180.000 10.0 2 -FCS sp2_sp2_19 N1 C1 N5 C16 180.000 5.0 2 -FCS const_27 N3 C3 C4 N4 0.000 10.0 2 -FCS const_31 N2 C2 C3 C4 0.000 10.0 2 -FCS sp2_sp2_12 C4 C3 N3 C7 180.000 5.0 2 -FCS const_26 N4 C4 N1 C1 180.000 10.0 2 -FCS sp2_sp2_4 N1 C4 N4 C10 0.000 5.0 2 -FCS sp2_sp2_8 O1 C5 N3 C7 0.000 5.0 2 -FCS sp2_sp3_11 O1 C5 C6 C15 -60.000 10.0 6 -FCS sp3_sp3_37 H10 C15 C6 N4 180.000 10.0 3 -FCS sp2_sp3_5 C10 N4 C6 C15 -60.000 10.0 6 -FCS sp2_sp3_20 C5 N3 C7 C8 -90.000 10.0 6 -FCS sp3_sp3_46 C9 C8 C7 N3 180.000 10.0 3 -FCS other_tor_1 C7 C8 C9 H4 180.000 10.0 1 -FCS sp2_sp3_14 C6 N4 C10 C11 -90.000 10.0 6 -FCS sp3_sp3_28 N4 C10 C11 C12 180.000 10.0 3 -FCS sp3_sp3_20 C10 C11 C12 C14 -60.000 10.0 3 +FCS const_0 N5 C1 N2 C2 180.000 0.0 1 +FCS const_1 C3 C2 N2 C1 0.000 0.0 1 +FCS sp3_sp3_1 C14 C12 C13 H16 180.000 10.0 3 +FCS sp3_sp3_2 C13 C12 C14 H19 60.000 10.0 3 +FCS const_2 N5 C16 C17 C18 180.000 0.0 1 +FCS const_3 N5 C16 C21 C20 180.000 0.0 1 +FCS sp2_sp2_1 C17 C16 N5 C1 180.000 5.0 2 +FCS const_4 C16 C17 C18 F2 180.000 0.0 1 +FCS const_5 F2 C18 C19 O2 0.000 0.0 1 +FCS const_6 O2 C19 C20 F1 0.000 0.0 1 +FCS sp2_sp2_2 C18 C19 O2 H23 180.000 5.0 2 +FCS const_7 F1 C20 C21 C16 180.000 0.0 1 +FCS const_8 N5 C1 N1 C4 180.000 0.0 1 +FCS sp2_sp2_3 N1 C1 N5 C16 180.000 5.0 2 +FCS const_9 N3 C3 C4 N4 0.000 0.0 1 +FCS const_10 N2 C2 C3 C4 0.000 0.0 1 +FCS sp2_sp2_4 C4 C3 N3 C7 180.000 5.0 1 +FCS const_11 N4 C4 N1 C1 180.000 0.0 1 +FCS sp2_sp2_5 N1 C4 N4 C10 0.000 5.0 1 +FCS sp2_sp2_6 O1 C5 N3 C7 0.000 5.0 1 +FCS sp2_sp3_1 O1 C5 C6 C15 -60.000 20.0 6 +FCS sp3_sp3_3 H10 C15 C6 N4 180.000 10.0 3 +FCS sp2_sp3_2 C10 N4 C6 C15 -60.000 20.0 6 +FCS sp2_sp3_3 C5 N3 C7 C8 -90.000 20.0 6 +FCS sp2_sp3_4 C6 N4 C10 C11 -90.000 20.0 6 +FCS sp3_sp3_4 N4 C10 C11 C12 180.000 10.0 3 +FCS sp3_sp3_5 C10 C11 C12 C14 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -288,70 +347,97 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -FCS chir_1 C6 N4 C5 C15 positive -FCS chir_2 C12 C11 C14 C13 both +FCS chir_1 C6 N4 C5 C15 positive +FCS chir_2 C12 C11 C14 C13 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FCS plan-1 C1 0.020 -FCS plan-1 C2 0.020 -FCS plan-1 C3 0.020 -FCS plan-1 C4 0.020 -FCS plan-1 H15 0.020 -FCS plan-1 N1 0.020 -FCS plan-1 N2 0.020 -FCS plan-1 N3 0.020 -FCS plan-1 N4 0.020 -FCS plan-1 N5 0.020 -FCS plan-2 C16 0.020 -FCS plan-2 C17 0.020 -FCS plan-2 C18 0.020 -FCS plan-2 C19 0.020 -FCS plan-2 C20 0.020 -FCS plan-2 C21 0.020 -FCS plan-2 F1 0.020 -FCS plan-2 F2 0.020 -FCS plan-2 H13 0.020 -FCS plan-2 H14 0.020 -FCS plan-2 N5 0.020 -FCS plan-2 O2 0.020 -FCS plan-3 C5 0.020 -FCS plan-3 C6 0.020 -FCS plan-3 N3 0.020 -FCS plan-3 O1 0.020 -FCS plan-4 C3 0.020 -FCS plan-4 C5 0.020 -FCS plan-4 C7 0.020 -FCS plan-4 N3 0.020 -FCS plan-5 C10 0.020 -FCS plan-5 C4 0.020 -FCS plan-5 C6 0.020 -FCS plan-5 N4 0.020 -FCS plan-6 C1 0.020 -FCS plan-6 C16 0.020 -FCS plan-6 H22 0.020 -FCS plan-6 N5 0.020 +FCS plan-1 C1 0.020 +FCS plan-1 C2 0.020 +FCS plan-1 C3 0.020 +FCS plan-1 C4 0.020 +FCS plan-1 H15 0.020 +FCS plan-1 N1 0.020 +FCS plan-1 N2 0.020 +FCS plan-1 N3 0.020 +FCS plan-1 N4 0.020 +FCS plan-1 N5 0.020 +FCS plan-2 C16 0.020 +FCS plan-2 C17 0.020 +FCS plan-2 C18 0.020 +FCS plan-2 C19 0.020 +FCS plan-2 C20 0.020 +FCS plan-2 C21 0.020 +FCS plan-2 F1 0.020 +FCS plan-2 F2 0.020 +FCS plan-2 H13 0.020 +FCS plan-2 H14 0.020 +FCS plan-2 N5 0.020 +FCS plan-2 O2 0.020 +FCS plan-3 C5 0.020 +FCS plan-3 C6 0.020 +FCS plan-3 N3 0.020 +FCS plan-3 O1 0.020 +FCS plan-4 C3 0.020 +FCS plan-4 C5 0.020 +FCS plan-4 C7 0.020 +FCS plan-4 N3 0.020 +FCS plan-5 C10 0.020 +FCS plan-5 C4 0.020 +FCS plan-5 C6 0.020 +FCS plan-5 N4 0.020 +FCS plan-6 C1 0.020 +FCS plan-6 C16 0.020 +FCS plan-6 H22 0.020 +FCS plan-6 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FCS ring-1 N2 YES +FCS ring-1 C3 YES +FCS ring-1 C4 YES +FCS ring-1 N1 YES +FCS ring-1 C1 YES +FCS ring-1 C2 YES +FCS ring-2 C16 YES +FCS ring-2 C17 YES +FCS ring-2 C18 YES +FCS ring-2 C19 YES +FCS ring-2 C20 YES +FCS ring-2 C21 YES +FCS ring-3 C3 NO +FCS ring-3 C4 NO +FCS ring-3 C5 NO +FCS ring-3 C6 NO +FCS ring-3 N3 NO +FCS ring-3 N4 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -FCS SMILES ACDLabs 12.01 n1c(nc2c(c1)N(C(C(C)N2CCC(C)C)=O)CC#C)Nc3cc(c(c(c3)F)O)F -FCS InChI InChI 1.03 InChI=1S/C21H23F2N5O2/c1-5-7-28-17-11-24-21(25-14-9-15(22)18(29)16(23)10-14)26-19(17)27(8-6-12(2)3)13(4)20(28)30/h1,9-13,29H,6-8H2,2-4H3,(H,24,25,26)/t13-/m0/s1 -FCS InChIKey InChI 1.03 IHZPRIAIJQSUAF-ZDUSSCGKSA-N -FCS SMILES_CANONICAL CACTVS 3.385 CC(C)CCN1[C@@H](C)C(=O)N(CC#C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12 -FCS SMILES CACTVS 3.385 CC(C)CCN1[CH](C)C(=O)N(CC#C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12 -FCS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C[C@H]1C(=O)N(c2cnc(nc2N1CCC(C)C)Nc3cc(c(c(c3)F)O)F)CC#C -FCS SMILES "OpenEye OEToolkits" 2.0.6 CC1C(=O)N(c2cnc(nc2N1CCC(C)C)Nc3cc(c(c(c3)F)O)F)CC#C +FCS SMILES ACDLabs 12.01 "n1c(nc2c(c1)N(C(C(C)N2CCC(C)C)=O)CC#C)Nc3cc(c(c(c3)F)O)F" +FCS InChI InChI 1.03 "InChI=1S/C21H23F2N5O2/c1-5-7-28-17-11-24-21(25-14-9-15(22)18(29)16(23)10-14)26-19(17)27(8-6-12(2)3)13(4)20(28)30/h1,9-13,29H,6-8H2,2-4H3,(H,24,25,26)/t13-/m0/s1" +FCS InChIKey InChI 1.03 IHZPRIAIJQSUAF-ZDUSSCGKSA-N +FCS SMILES_CANONICAL CACTVS 3.385 "CC(C)CCN1[C@@H](C)C(=O)N(CC#C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12" +FCS SMILES CACTVS 3.385 "CC(C)CCN1[CH](C)C(=O)N(CC#C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12" +FCS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1C(=O)N(c2cnc(nc2N1CCC(C)C)Nc3cc(c(c(c3)F)O)F)CC#C" +FCS SMILES "OpenEye OEToolkits" 2.0.6 "CC1C(=O)N(c2cnc(nc2N1CCC(C)C)Nc3cc(c(c(c3)F)O)F)CC#C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FCS acedrg 243 "dictionary generator" -FCS acedrg_database 11 "data source" -FCS rdkit 2017.03.2 "Chemoinformatics tool" -FCS refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FCS acedrg 326 "dictionary generator" +FCS acedrg_database 12 "data source" +FCS rdkit 2023.03.3 "Chemoinformatics tool" +FCS servalcat 0.4.120 'optimization tool' diff --git a/f/FD9.cif b/f/FD9.cif index 2fb48c0c4..e7c60e836 100644 --- a/f/FD9.cif +++ b/f/FD9.cif @@ -7,151 +7,216 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FD9 FD9 (2S)-N-[4-[3-cyano-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide NON-POLYMER 59 34 . +FD9 FD9 "(2S)-N-[4-[3-cyano-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide" NON-POLYMER 59 34 . data_comp_FD9 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FD9 N4 N NSP 0 -45.310 -42.607 -12.739 -FD9 C25 C CSP 0 -44.215 -42.267 -12.658 -FD9 C7 C CR5 0 -42.875 -41.821 -12.480 -FD9 C6 C CR15 0 -41.853 -42.548 -11.906 -FD9 C8 C CR56 0 -42.334 -40.545 -12.856 -FD9 C13 C CR16 0 -42.873 -39.406 -13.467 -FD9 C12 C CR6 0 -42.044 -38.321 -13.692 -FD9 C11 C CR16 0 -40.699 -38.353 -13.312 -FD9 C10 C CR16 0 -40.151 -39.461 -12.712 -FD9 C9 C CR56 0 -40.981 -40.559 -12.487 -FD9 N1 N NR5 0 -40.704 -41.786 -11.911 -FD9 C5 C CH2 0 -39.413 -42.218 -11.386 -FD9 C2 C CR5 0 -38.460 -42.651 -12.458 -FD9 C3 C CR5 0 -38.682 -43.596 -13.409 -FD9 C4 C CH3 0 -39.815 -44.487 -13.751 -FD9 O O O2 0 -37.579 -43.692 -14.183 -FD9 N N NRD5 0 -36.613 -42.770 -13.704 -FD9 C1 C CR5 0 -37.159 -42.166 -12.682 -FD9 C C CH3 0 -36.394 -41.119 -11.939 -FD9 O1 O O2 0 -42.568 -37.181 -14.295 -FD9 C14 C CR6 0 -42.006 -36.613 -15.435 -FD9 C19 C CR16 0 -41.725 -35.260 -15.409 -FD9 C18 C CR16 0 -41.167 -34.654 -16.524 -FD9 C17 C CR6 0 -40.891 -35.395 -17.669 -FD9 C16 C CR16 0 -41.181 -36.757 -17.678 -FD9 C15 C CR16 0 -41.741 -37.366 -16.564 -FD9 N2 N NH1 0 -40.319 -34.739 -18.786 -FD9 C20 C C 0 -40.590 -34.937 -20.098 -FD9 O2 O O 0 -41.706 -35.160 -20.534 -FD9 C21 C CH1 0 -39.383 -34.862 -21.028 -FD9 N3 N NT1 0 -39.317 -36.037 -21.909 -FD9 C24 C CH2 0 -39.602 -35.655 -23.299 -FD9 C23 C CH2 0 -40.162 -34.252 -23.205 -FD9 C22 C CH2 0 -39.482 -33.671 -21.993 -FD9 H6 H H 0 -41.907 -43.423 -11.564 -FD9 H13 H H 0 -43.781 -39.382 -13.722 -FD9 H11 H H 0 -40.151 -37.602 -13.472 -FD9 H10 H H 0 -39.250 -39.477 -12.463 -FD9 H51C H H 0 -39.553 -42.964 -10.768 -FD9 H52C H H 0 -39.012 -41.482 -10.881 -FD9 H41C H H 0 -39.517 -45.170 -14.373 -FD9 H42C H H 0 -40.525 -43.966 -14.160 -FD9 H43C H H 0 -40.150 -44.910 -12.943 -FD9 HC1 H H 0 -35.443 -41.294 -12.016 -FD9 HC2 H H 0 -36.648 -41.133 -11.003 -FD9 HC3 H H 0 -36.591 -40.246 -12.313 -FD9 H19 H H 0 -41.909 -34.750 -14.638 -FD9 H18 H H 0 -40.973 -33.732 -16.507 -FD9 H16 H H 0 -40.998 -37.270 -18.446 -FD9 H15 H H 0 -41.934 -38.288 -16.580 -FD9 H2 H H 0 -39.727 -34.122 -18.600 -FD9 H21 H H 0 -38.548 -34.806 -20.499 -FD9 H3 H H 0 -38.491 -36.362 -21.904 -FD9 H241 H H 0 -40.252 -36.263 -23.698 -FD9 H242 H H 0 -38.788 -35.670 -23.836 -FD9 H231 H H 0 -41.133 -34.270 -23.087 -FD9 H232 H H 0 -39.947 -33.735 -24.008 -FD9 H221 H H 0 -38.591 -33.329 -22.221 -FD9 H222 H H 0 -40.014 -32.942 -21.607 +FD9 N4 N4 N NSP 0 -2.877 -5.921 -3.515 +FD9 C25 C25 C CSP 0 -3.081 -4.864 -3.132 +FD9 C7 C7 C CR5 0 -3.335 -3.549 -2.656 +FD9 C6 C6 C CR15 0 -4.262 -2.664 -3.153 +FD9 C8 C8 C CR56 0 -2.668 -2.899 -1.577 +FD9 C13 C13 C CR16 0 -1.652 -3.288 -0.698 +FD9 C12 C12 C CR6 0 -1.182 -2.370 0.218 +FD9 C11 C11 C CR16 0 -1.810 -1.118 0.355 +FD9 C10 C10 C CR16 0 -2.812 -0.725 -0.490 +FD9 C9 C9 C CR56 0 -3.240 -1.627 -1.462 +FD9 N1 N1 N NH0 0 -4.210 -1.505 -2.426 +FD9 C5 C5 C CH2 0 -5.058 -0.334 -2.698 +FD9 C2 C2 C CR5 0 -4.681 0.368 -3.976 +FD9 C3 C3 C CR5 0 -3.622 1.208 -4.144 +FD9 C4 C4 C CH3 0 -2.536 1.717 -3.268 +FD9 O O O O 0 -3.606 1.641 -5.418 +FD9 N N N N20 0 -4.700 1.056 -6.089 +FD9 C1 C1 C CR5 0 -5.311 0.315 -5.215 +FD9 C C C CH3 0 -6.532 -0.451 -5.625 +FD9 O1 O1 O O 0 -0.173 -2.774 1.113 +FD9 C14 C14 C CR6 0 0.877 -2.013 1.664 +FD9 C19 C19 C CR16 0 1.363 -0.866 1.068 +FD9 C18 C18 C CR16 0 2.391 -0.160 1.660 +FD9 C17 C17 C CR6 0 2.926 -0.560 2.879 +FD9 C16 C16 C CR16 0 2.418 -1.714 3.467 +FD9 C15 C15 C CR16 0 1.395 -2.432 2.871 +FD9 N2 N2 N NH1 0 3.993 0.130 3.547 +FD9 C20 C20 C C 0 4.838 1.091 3.098 +FD9 O2 O2 O O 0 4.970 1.408 1.920 +FD9 C21 C21 C CH1 0 5.644 1.858 4.133 +FD9 N3 N3 N N31 0 7.000 2.209 3.660 +FD9 C24 C24 C CH2 0 7.076 3.668 3.484 +FD9 C23 C23 C CH2 0 6.101 4.200 4.475 +FD9 C22 C22 C CH2 0 4.968 3.189 4.484 +FD9 H6 H6 H H 0 -4.845 -2.827 -3.875 +FD9 H13 H13 H H 0 -1.243 -4.133 -0.787 +FD9 H11 H11 H H 0 -1.505 -0.512 1.006 +FD9 H10 H10 H H 0 -3.193 0.126 -0.413 +FD9 H51C H51C H H 0 -4.997 0.306 -1.957 +FD9 H52C H52C H H 0 -5.990 -0.636 -2.755 +FD9 H41C H41C H H 0 -1.844 2.130 -3.810 +FD9 H42C H42C H H 0 -2.147 0.982 -2.768 +FD9 H43C H43C H H 0 -2.895 2.373 -2.649 +FD9 HC1 HC1 H H 0 -6.923 -0.045 -6.414 +FD9 HC2 HC2 H H 0 -7.182 -0.440 -4.906 +FD9 HC3 HC3 H H 0 -6.290 -1.368 -5.824 +FD9 H19 H19 H H 0 1.017 -0.574 0.243 +FD9 H18 H18 H H 0 2.710 0.617 1.240 +FD9 H16 H16 H H 0 2.771 -2.010 4.289 +FD9 H15 H15 H H 0 1.060 -3.208 3.288 +FD9 H2 H2 H H 0 4.110 -0.122 4.385 +FD9 H21 H21 H H 0 5.726 1.318 4.956 +FD9 H3 H3 H H 0 7.252 1.773 2.917 +FD9 H241 H241 H H 0 6.827 3.924 2.573 +FD9 H242 H242 H H 0 7.978 3.994 3.671 +FD9 H231 H231 H H 0 5.778 5.083 4.204 +FD9 H232 H232 H H 0 6.512 4.271 5.361 +FD9 H221 H221 H H 0 4.548 3.142 5.368 +FD9 H222 H222 H H 0 4.286 3.426 3.822 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FD9 N4 N(CC[5a]) +FD9 C25 C(C[5a]C[5a,6a]C[5a])(N) +FD9 C7 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN){1|C<4>,1|H<1>,2|C<3>} +FD9 C6 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>} +FD9 C8 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>} +FD9 C13 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]O)(H){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +FD9 C12 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(OC[6a]){1|H<1>,2|C<3>} +FD9 C11 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +FD9 C10 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,1|O<2>,3|C<3>} +FD9 C9 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<2>,1|C<3>,3|H<1>} +FD9 N1 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[5a]HH){1|C<2>,1|H<1>,2|C<3>} +FD9 C5 C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]2)(H)2 +FD9 C2 C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(CN[5a]HH) +FD9 C3 C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CH3){1|C<4>} +FD9 C4 C(C[5a]C[5a]O[5a])(H)3 +FD9 O O[5a](C[5a]C[5a]C)(N[5a]C[5a]){2|C<4>} +FD9 N N[5a](C[5a]C[5a]C)(O[5a]C[5a]){2|C<4>} +FD9 C1 C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CH3){1|C<4>} +FD9 C C(C[5a]C[5a]N[5a])(H)3 +FD9 O1 O(C[6a]C[6a]2)2 +FD9 C14 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,2|H<1>} +FD9 C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +FD9 C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +FD9 C17 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +FD9 C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +FD9 C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +FD9 N2 N(C[6a]C[6a]2)(CC[5]O)(H) +FD9 C20 C(C[5]C[5]N[5]H)(NC[6a]H)(O) +FD9 O2 O(CC[5]N) +FD9 C21 C[5](C[5]C[5]HH)(N[5]C[5]H)(CNO)(H){4|H<1>} +FD9 N3 N[5](C[5]C[5]CH)(C[5]C[5]HH)(H){4|H<1>} +FD9 C24 C[5](C[5]C[5]HH)(N[5]C[5]H)(H)2{1|C<3>,3|H<1>} +FD9 C23 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,2|H<1>} +FD9 C22 C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{3|H<1>} +FD9 H6 H(C[5a]C[5a]N[5a]) +FD9 H13 H(C[6a]C[5a,6a]C[6a]) +FD9 H11 H(C[6a]C[6a]2) +FD9 H10 H(C[6a]C[5a,6a]C[6a]) +FD9 H51C H(CC[5a]N[5a]H) +FD9 H52C H(CC[5a]N[5a]H) +FD9 H41C H(CC[5a]HH) +FD9 H42C H(CC[5a]HH) +FD9 H43C H(CC[5a]HH) +FD9 HC1 H(CC[5a]HH) +FD9 HC2 H(CC[5a]HH) +FD9 HC3 H(CC[5a]HH) +FD9 H19 H(C[6a]C[6a]2) +FD9 H18 H(C[6a]C[6a]2) +FD9 H16 H(C[6a]C[6a]2) +FD9 H15 H(C[6a]C[6a]2) +FD9 H2 H(NC[6a]C) +FD9 H21 H(C[5]C[5]N[5]C) +FD9 H3 H(N[5]C[5]2) +FD9 H241 H(C[5]C[5]N[5]H) +FD9 H242 H(C[5]C[5]N[5]H) +FD9 H231 H(C[5]C[5]2H) +FD9 H232 H(C[5]C[5]2H) +FD9 H221 H(C[5]C[5]2H) +FD9 H222 H(C[5]C[5]2H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FD9 N4 C25 TRIPLE n 1.149 0.0200 1.149 0.0200 -FD9 C25 C7 SINGLE n 1.423 0.0100 1.423 0.0100 -FD9 C7 C6 DOUBLE y 1.379 0.0200 1.379 0.0200 -FD9 C7 C8 SINGLE y 1.438 0.0100 1.438 0.0100 -FD9 C6 N1 SINGLE y 1.375 0.0117 1.375 0.0117 -FD9 C8 C13 DOUBLE y 1.398 0.0100 1.398 0.0100 -FD9 C8 C9 SINGLE y 1.403 0.0100 1.403 0.0100 -FD9 C13 C12 SINGLE y 1.379 0.0100 1.379 0.0100 -FD9 C12 C11 DOUBLE y 1.387 0.0131 1.387 0.0131 -FD9 C12 O1 SINGLE n 1.388 0.0129 1.388 0.0129 -FD9 C11 C10 SINGLE y 1.369 0.0100 1.369 0.0100 -FD9 C10 C9 DOUBLE y 1.392 0.0100 1.392 0.0100 -FD9 C9 N1 SINGLE y 1.382 0.0100 1.382 0.0100 -FD9 N1 C5 SINGLE n 1.459 0.0100 1.459 0.0100 -FD9 C5 C2 SINGLE n 1.497 0.0100 1.497 0.0100 -FD9 C2 C3 DOUBLE y 1.361 0.0119 1.361 0.0119 -FD9 C2 C1 SINGLE y 1.407 0.0100 1.407 0.0100 -FD9 C3 C4 SINGLE n 1.481 0.0100 1.481 0.0100 -FD9 C3 O SINGLE y 1.350 0.0100 1.350 0.0100 -FD9 O N SINGLE y 1.417 0.0100 1.417 0.0100 -FD9 N C1 DOUBLE y 1.306 0.0100 1.306 0.0100 -FD9 C1 C SINGLE n 1.494 0.0100 1.494 0.0100 -FD9 O1 C14 SINGLE n 1.390 0.0100 1.390 0.0100 -FD9 C14 C19 DOUBLE y 1.377 0.0120 1.377 0.0120 -FD9 C14 C15 SINGLE y 1.377 0.0120 1.377 0.0120 -FD9 C19 C18 SINGLE y 1.383 0.0100 1.383 0.0100 -FD9 C18 C17 DOUBLE y 1.388 0.0100 1.388 0.0100 -FD9 C17 C16 SINGLE y 1.388 0.0100 1.388 0.0100 -FD9 C17 N2 SINGLE n 1.414 0.0120 1.414 0.0120 -FD9 C16 C15 DOUBLE y 1.383 0.0100 1.383 0.0100 -FD9 N2 C20 SINGLE n 1.353 0.0100 1.353 0.0100 -FD9 C20 O2 DOUBLE n 1.218 0.0100 1.218 0.0100 -FD9 C20 C21 SINGLE n 1.523 0.0116 1.523 0.0116 -FD9 C21 N3 SINGLE n 1.468 0.0148 1.468 0.0148 -FD9 C21 C22 SINGLE n 1.534 0.0126 1.534 0.0126 -FD9 N3 C24 SINGLE n 1.468 0.0152 1.468 0.0152 -FD9 C24 C23 SINGLE n 1.515 0.0118 1.515 0.0118 -FD9 C23 C22 SINGLE n 1.508 0.0200 1.508 0.0200 -FD9 C6 H6 SINGLE n 1.082 0.0130 0.941 0.0142 -FD9 C13 H13 SINGLE n 1.082 0.0130 0.944 0.0200 -FD9 C11 H11 SINGLE n 1.082 0.0130 0.943 0.0200 -FD9 C10 H10 SINGLE n 1.082 0.0130 0.935 0.0100 -FD9 C5 H51C SINGLE n 1.089 0.0100 0.979 0.0148 -FD9 C5 H52C SINGLE n 1.089 0.0100 0.979 0.0148 -FD9 C4 H41C SINGLE n 1.089 0.0100 0.971 0.0130 -FD9 C4 H42C SINGLE n 1.089 0.0100 0.971 0.0130 -FD9 C4 H43C SINGLE n 1.089 0.0100 0.971 0.0130 -FD9 C HC1 SINGLE n 1.089 0.0100 0.970 0.0153 -FD9 C HC2 SINGLE n 1.089 0.0100 0.970 0.0153 -FD9 C HC3 SINGLE n 1.089 0.0100 0.970 0.0153 -FD9 C19 H19 SINGLE n 1.082 0.0130 0.942 0.0151 -FD9 C18 H18 SINGLE n 1.082 0.0130 0.942 0.0170 -FD9 C16 H16 SINGLE n 1.082 0.0130 0.942 0.0170 -FD9 C15 H15 SINGLE n 1.082 0.0130 0.942 0.0151 -FD9 N2 H2 SINGLE n 1.016 0.0100 0.874 0.0200 -FD9 C21 H21 SINGLE n 1.089 0.0100 0.990 0.0121 -FD9 N3 H3 SINGLE n 1.036 0.0160 0.887 0.0200 -FD9 C24 H241 SINGLE n 1.089 0.0100 0.975 0.0100 -FD9 C24 H242 SINGLE n 1.089 0.0100 0.975 0.0100 -FD9 C23 H231 SINGLE n 1.089 0.0100 0.979 0.0132 -FD9 C23 H232 SINGLE n 1.089 0.0100 0.979 0.0132 -FD9 C22 H221 SINGLE n 1.089 0.0100 0.981 0.0193 -FD9 C22 H222 SINGLE n 1.089 0.0100 0.981 0.0193 +FD9 N4 C25 TRIPLE n 1.143 0.0100 1.143 0.0100 +FD9 C25 C7 SINGLE n 1.421 0.0100 1.421 0.0100 +FD9 C7 C6 DOUBLE y 1.376 0.0154 1.376 0.0154 +FD9 C7 C8 SINGLE y 1.433 0.0200 1.433 0.0200 +FD9 C6 N1 SINGLE y 1.367 0.0126 1.367 0.0126 +FD9 C8 C13 DOUBLE y 1.398 0.0100 1.398 0.0100 +FD9 C8 C9 SINGLE y 1.400 0.0100 1.400 0.0100 +FD9 C13 C12 SINGLE y 1.379 0.0100 1.379 0.0100 +FD9 C12 C11 DOUBLE y 1.404 0.0107 1.404 0.0107 +FD9 C12 O1 SINGLE n 1.390 0.0161 1.390 0.0161 +FD9 C11 C10 SINGLE y 1.371 0.0100 1.371 0.0100 +FD9 C10 C9 DOUBLE y 1.393 0.0100 1.393 0.0100 +FD9 C9 N1 SINGLE y 1.369 0.0100 1.369 0.0100 +FD9 N1 C5 SINGLE n 1.469 0.0100 1.469 0.0100 +FD9 C5 C2 SINGLE n 1.502 0.0100 1.502 0.0100 +FD9 C2 C3 DOUBLE y 1.360 0.0100 1.360 0.0100 +FD9 C2 C1 SINGLE y 1.376 0.0200 1.376 0.0200 +FD9 C3 C4 SINGLE n 1.485 0.0100 1.485 0.0100 +FD9 C3 O SINGLE y 1.347 0.0100 1.347 0.0100 +FD9 O N SINGLE y 1.413 0.0124 1.413 0.0124 +FD9 N C1 DOUBLE y 1.298 0.0101 1.298 0.0101 +FD9 C1 C SINGLE n 1.497 0.0100 1.497 0.0100 +FD9 O1 C14 SINGLE n 1.393 0.0141 1.393 0.0141 +FD9 C14 C19 DOUBLE y 1.379 0.0100 1.379 0.0100 +FD9 C14 C15 SINGLE y 1.379 0.0100 1.379 0.0100 +FD9 C19 C18 SINGLE y 1.383 0.0100 1.383 0.0100 +FD9 C18 C17 DOUBLE y 1.387 0.0100 1.387 0.0100 +FD9 C17 C16 SINGLE y 1.387 0.0100 1.387 0.0100 +FD9 C17 N2 SINGLE n 1.414 0.0147 1.414 0.0147 +FD9 C16 C15 DOUBLE y 1.383 0.0100 1.383 0.0100 +FD9 N2 C20 SINGLE n 1.345 0.0100 1.345 0.0100 +FD9 C20 O2 DOUBLE n 1.224 0.0141 1.224 0.0141 +FD9 C20 C21 SINGLE n 1.513 0.0100 1.513 0.0100 +FD9 C21 N3 SINGLE n 1.470 0.0180 1.470 0.0180 +FD9 C21 C22 SINGLE n 1.519 0.0200 1.519 0.0200 +FD9 N3 C24 SINGLE n 1.475 0.0200 1.475 0.0200 +FD9 C24 C23 SINGLE n 1.492 0.0200 1.492 0.0200 +FD9 C23 C22 SINGLE n 1.516 0.0179 1.516 0.0179 +FD9 C6 H6 SINGLE n 1.085 0.0150 0.942 0.0157 +FD9 C13 H13 SINGLE n 1.085 0.0150 0.942 0.0200 +FD9 C11 H11 SINGLE n 1.085 0.0150 0.941 0.0192 +FD9 C10 H10 SINGLE n 1.085 0.0150 0.935 0.0100 +FD9 C5 H51C SINGLE n 1.092 0.0100 0.982 0.0153 +FD9 C5 H52C SINGLE n 1.092 0.0100 0.982 0.0153 +FD9 C4 H41C SINGLE n 1.092 0.0100 0.971 0.0129 +FD9 C4 H42C SINGLE n 1.092 0.0100 0.971 0.0129 +FD9 C4 H43C SINGLE n 1.092 0.0100 0.971 0.0129 +FD9 C HC1 SINGLE n 1.092 0.0100 0.969 0.0140 +FD9 C HC2 SINGLE n 1.092 0.0100 0.969 0.0140 +FD9 C HC3 SINGLE n 1.092 0.0100 0.969 0.0140 +FD9 C19 H19 SINGLE n 1.085 0.0150 0.942 0.0153 +FD9 C18 H18 SINGLE n 1.085 0.0150 0.942 0.0165 +FD9 C16 H16 SINGLE n 1.085 0.0150 0.942 0.0165 +FD9 C15 H15 SINGLE n 1.085 0.0150 0.942 0.0153 +FD9 N2 H2 SINGLE n 1.013 0.0120 0.879 0.0200 +FD9 C21 H21 SINGLE n 1.092 0.0100 0.988 0.0130 +FD9 N3 H3 SINGLE n 1.018 0.0520 0.895 0.0200 +FD9 C24 H241 SINGLE n 1.092 0.0100 0.978 0.0103 +FD9 C24 H242 SINGLE n 1.092 0.0100 0.978 0.0103 +FD9 C23 H231 SINGLE n 1.092 0.0100 0.979 0.0200 +FD9 C23 H232 SINGLE n 1.092 0.0100 0.979 0.0200 +FD9 C22 H221 SINGLE n 1.092 0.0100 0.980 0.0103 +FD9 C22 H222 SINGLE n 1.092 0.0100 0.980 0.0103 loop_ _chem_comp_angle.comp_id @@ -160,115 +225,115 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FD9 N4 C25 C7 178.257 1.50 -FD9 C25 C7 C6 125.347 2.24 -FD9 C25 C7 C8 126.740 1.50 -FD9 C6 C7 C8 107.913 1.50 -FD9 C7 C6 N1 108.476 1.99 -FD9 C7 C6 H6 127.005 1.50 -FD9 N1 C6 H6 124.520 1.50 -FD9 C7 C8 C13 133.024 1.50 -FD9 C7 C8 C9 107.120 1.50 -FD9 C13 C8 C9 119.855 1.50 -FD9 C8 C13 C12 118.583 1.50 -FD9 C8 C13 H13 120.586 1.50 -FD9 C12 C13 H13 120.830 1.50 -FD9 C13 C12 C11 120.969 1.50 -FD9 C13 C12 O1 120.095 1.68 -FD9 C11 C12 O1 118.936 3.00 -FD9 C12 C11 C10 120.803 1.50 -FD9 C12 C11 H11 119.875 1.50 -FD9 C10 C11 H11 119.322 1.50 -FD9 C11 C10 C9 117.638 1.50 -FD9 C11 C10 H10 121.093 1.50 -FD9 C9 C10 H10 121.269 1.50 -FD9 C8 C9 C10 122.152 1.50 -FD9 C8 C9 N1 108.054 1.50 -FD9 C10 C9 N1 129.794 1.50 -FD9 C6 N1 C9 108.437 1.50 -FD9 C6 N1 C5 125.225 1.68 -FD9 C9 N1 C5 126.338 1.75 -FD9 N1 C5 C2 113.113 1.66 -FD9 N1 C5 H51C 109.108 1.50 -FD9 N1 C5 H52C 109.108 1.50 -FD9 C2 C5 H51C 108.919 1.50 -FD9 C2 C5 H52C 108.919 1.50 -FD9 H51C C5 H52C 107.843 1.50 -FD9 C5 C2 C3 126.345 1.85 -FD9 C5 C2 C1 126.345 1.85 -FD9 C3 C2 C1 107.310 2.27 -FD9 C2 C3 C4 134.752 1.50 -FD9 C2 C3 O 108.473 1.50 -FD9 C4 C3 O 116.775 1.50 -FD9 C3 C4 H41C 109.499 1.50 -FD9 C3 C4 H42C 109.499 1.50 -FD9 C3 C4 H43C 109.499 1.50 -FD9 H41C C4 H42C 109.377 1.50 -FD9 H41C C4 H43C 109.377 1.50 -FD9 H42C C4 H43C 109.377 1.50 -FD9 C3 O N 107.615 1.50 -FD9 O N C1 105.722 1.50 -FD9 C2 C1 N 110.880 1.50 -FD9 C2 C1 C 129.169 1.50 -FD9 N C1 C 119.952 1.50 -FD9 C1 C HC1 109.625 1.50 -FD9 C1 C HC2 109.625 1.50 -FD9 C1 C HC3 109.625 1.50 -FD9 HC1 C HC2 109.354 1.50 -FD9 HC1 C HC3 109.354 1.50 -FD9 HC2 C HC3 109.354 1.50 -FD9 C12 O1 C14 118.469 2.57 -FD9 O1 C14 C19 119.534 3.00 -FD9 O1 C14 C15 119.534 3.00 -FD9 C19 C14 C15 120.932 1.50 -FD9 C14 C19 C18 119.499 1.50 -FD9 C14 C19 H19 120.426 1.50 -FD9 C18 C19 H19 120.075 1.50 -FD9 C19 C18 C17 120.421 1.50 -FD9 C19 C18 H18 119.799 1.50 -FD9 C17 C18 H18 119.780 1.50 -FD9 C18 C17 C16 119.227 1.50 -FD9 C18 C17 N2 120.386 3.00 -FD9 C16 C17 N2 120.386 3.00 -FD9 C17 C16 C15 120.421 1.50 -FD9 C17 C16 H16 119.780 1.50 -FD9 C15 C16 H16 119.799 1.50 -FD9 C14 C15 C16 119.499 1.50 -FD9 C14 C15 H15 120.426 1.50 -FD9 C16 C15 H15 120.075 1.50 -FD9 C17 N2 C20 127.527 1.50 -FD9 C17 N2 H2 115.974 1.53 -FD9 C20 N2 H2 116.498 1.50 -FD9 N2 C20 O2 124.012 1.50 -FD9 N2 C20 C21 114.746 1.65 -FD9 O2 C20 C21 121.242 1.50 -FD9 C20 C21 N3 111.420 2.45 -FD9 C20 C21 C22 111.469 1.50 -FD9 C20 C21 H21 109.935 1.50 -FD9 N3 C21 C22 103.430 2.23 -FD9 N3 C21 H21 109.296 1.50 -FD9 C22 C21 H21 110.393 1.50 -FD9 C21 N3 C24 109.056 3.00 -FD9 C21 N3 H3 109.307 3.00 -FD9 C24 N3 H3 106.136 2.25 -FD9 N3 C24 C23 105.071 2.33 -FD9 N3 C24 H241 110.738 1.50 -FD9 N3 C24 H242 110.738 1.50 -FD9 C23 C24 H241 110.867 1.50 -FD9 C23 C24 H242 110.867 1.50 -FD9 H241 C24 H242 108.731 1.50 -FD9 C24 C23 C22 104.503 1.95 -FD9 C24 C23 H231 110.804 1.50 -FD9 C24 C23 H232 110.804 1.50 -FD9 C22 C23 H231 110.864 1.50 -FD9 C22 C23 H232 110.864 1.50 -FD9 H231 C23 H232 108.899 1.50 -FD9 C21 C22 C23 103.507 1.50 -FD9 C21 C22 H221 110.895 1.50 -FD9 C21 C22 H222 110.895 1.50 -FD9 C23 C22 H221 110.886 1.50 -FD9 C23 C22 H222 110.886 1.50 -FD9 H221 C22 H222 108.922 1.50 +FD9 N4 C25 C7 180.000 3.00 +FD9 C25 C7 C6 126.202 3.00 +FD9 C25 C7 C8 126.055 2.00 +FD9 C6 C7 C8 107.743 1.50 +FD9 C7 C6 N1 108.634 2.58 +FD9 C7 C6 H6 126.046 3.00 +FD9 N1 C6 H6 125.320 1.50 +FD9 C7 C8 C13 133.083 3.00 +FD9 C7 C8 C9 107.119 1.50 +FD9 C13 C8 C9 119.798 1.50 +FD9 C8 C13 C12 118.567 1.50 +FD9 C8 C13 H13 120.548 1.50 +FD9 C12 C13 H13 120.885 1.50 +FD9 C13 C12 C11 120.985 1.50 +FD9 C13 C12 O1 120.464 3.00 +FD9 C11 C12 O1 118.551 3.00 +FD9 C12 C11 C10 120.793 1.50 +FD9 C12 C11 H11 119.851 1.50 +FD9 C10 C11 H11 119.356 1.50 +FD9 C11 C10 C9 117.693 1.50 +FD9 C11 C10 H10 121.010 1.50 +FD9 C9 C10 H10 121.297 1.50 +FD9 C8 C9 C10 122.164 1.50 +FD9 C8 C9 N1 108.092 1.50 +FD9 C10 C9 N1 129.744 2.15 +FD9 C6 N1 C9 108.412 1.50 +FD9 C6 N1 C5 125.180 3.00 +FD9 C9 N1 C5 126.408 1.50 +FD9 N1 C5 C2 112.463 2.10 +FD9 N1 C5 H51C 108.778 2.52 +FD9 N1 C5 H52C 108.778 2.52 +FD9 C2 C5 H51C 108.968 1.50 +FD9 C2 C5 H52C 108.968 1.50 +FD9 H51C C5 H52C 108.154 1.50 +FD9 C5 C2 C3 127.069 3.00 +FD9 C5 C2 C1 127.069 3.00 +FD9 C3 C2 C1 105.863 1.50 +FD9 C2 C3 C4 134.569 1.50 +FD9 C2 C3 O 109.015 1.50 +FD9 C4 C3 O 116.415 1.50 +FD9 C3 C4 H41C 109.673 1.50 +FD9 C3 C4 H42C 109.673 1.50 +FD9 C3 C4 H43C 109.673 1.50 +FD9 H41C C4 H42C 109.353 1.99 +FD9 H41C C4 H43C 109.353 1.99 +FD9 H42C C4 H43C 109.353 1.99 +FD9 C3 O N 108.019 1.50 +FD9 O N C1 105.933 1.50 +FD9 C2 C1 N 111.170 1.50 +FD9 C2 C1 C 128.648 1.50 +FD9 N C1 C 120.182 1.50 +FD9 C1 C HC1 109.592 1.50 +FD9 C1 C HC2 109.592 1.50 +FD9 C1 C HC3 109.592 1.50 +FD9 HC1 C HC2 109.316 1.72 +FD9 HC1 C HC3 109.316 1.72 +FD9 HC2 C HC3 109.316 1.72 +FD9 C12 O1 C14 118.073 3.00 +FD9 O1 C14 C19 119.491 3.00 +FD9 O1 C14 C15 119.491 3.00 +FD9 C19 C14 C15 121.017 1.50 +FD9 C14 C19 C18 119.430 1.50 +FD9 C14 C19 H19 120.417 1.50 +FD9 C18 C19 H19 120.153 1.50 +FD9 C19 C18 C17 120.449 1.50 +FD9 C19 C18 H18 119.790 1.50 +FD9 C17 C18 H18 119.762 1.50 +FD9 C18 C17 C16 119.225 1.50 +FD9 C18 C17 N2 120.387 3.00 +FD9 C16 C17 N2 120.387 3.00 +FD9 C17 C16 C15 120.449 1.50 +FD9 C17 C16 H16 119.762 1.50 +FD9 C15 C16 H16 119.790 1.50 +FD9 C14 C15 C16 119.430 1.50 +FD9 C14 C15 H15 120.417 1.50 +FD9 C16 C15 H15 120.153 1.50 +FD9 C17 N2 C20 127.406 1.75 +FD9 C17 N2 H2 116.151 2.50 +FD9 C20 N2 H2 116.443 3.00 +FD9 N2 C20 O2 124.028 2.04 +FD9 N2 C20 C21 114.871 2.28 +FD9 O2 C20 C21 121.101 2.25 +FD9 C20 C21 N3 112.462 1.50 +FD9 C20 C21 C22 110.782 1.50 +FD9 C20 C21 H21 109.643 1.50 +FD9 N3 C21 C22 105.251 1.50 +FD9 N3 C21 H21 109.422 1.50 +FD9 C22 C21 H21 110.199 2.54 +FD9 C21 N3 C24 108.354 3.00 +FD9 C21 N3 H3 112.478 3.00 +FD9 C24 N3 H3 111.803 3.00 +FD9 N3 C24 C23 105.453 3.00 +FD9 N3 C24 H241 110.682 1.50 +FD9 N3 C24 H242 110.682 1.50 +FD9 C23 C24 H241 110.755 1.50 +FD9 C23 C24 H242 110.755 1.50 +FD9 H241 C24 H242 108.734 1.82 +FD9 C24 C23 C22 104.486 3.00 +FD9 C24 C23 H231 110.795 1.50 +FD9 C24 C23 H232 110.795 1.50 +FD9 C22 C23 H231 110.897 1.50 +FD9 C22 C23 H232 110.897 1.50 +FD9 H231 C23 H232 108.871 1.50 +FD9 C21 C22 C23 103.478 1.50 +FD9 C21 C22 H221 110.746 1.50 +FD9 C21 C22 H222 110.746 1.50 +FD9 C23 C22 H221 110.891 1.59 +FD9 C23 C22 H222 110.891 1.59 +FD9 H221 C22 H222 108.880 2.25 loop_ _chem_comp_tor.comp_id @@ -280,42 +345,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FD9 sp2_sp3_2 C6 N1 C5 C2 -90.000 10.0 6 -FD9 sp2_sp3_8 C3 C2 C5 N1 -90.000 10.0 6 -FD9 const_44 C5 C2 C3 C4 0.000 10.0 2 -FD9 const_73 C C1 C2 C5 0.000 10.0 2 -FD9 sp2_sp3_13 C2 C3 C4 H41C 150.000 10.0 6 -FD9 const_46 C4 C3 O N 180.000 10.0 2 -FD9 const_47 C1 N O C3 0.000 10.0 2 -FD9 const_49 C C1 N O 180.000 10.0 2 -FD9 sp2_sp3_19 C2 C1 C HC1 150.000 10.0 6 -FD9 sp2_sp2_3 C19 C14 O1 C12 180.000 5.0 2 -FD9 other_tor_1 N4 C25 C7 C6 90.000 10.0 1 -FD9 const_23 O1 C14 C19 C18 180.000 10.0 2 -FD9 const_76 O1 C14 C15 C16 180.000 10.0 2 -FD9 const_25 C17 C18 C19 C14 0.000 10.0 2 -FD9 const_31 N2 C17 C18 C19 180.000 10.0 2 -FD9 const_34 C15 C16 C17 N2 180.000 10.0 2 -FD9 sp2_sp2_5 C18 C17 N2 C20 180.000 5.0 2 -FD9 const_37 C14 C15 C16 C17 0.000 10.0 2 -FD9 sp2_sp2_11 O2 C20 N2 C17 0.000 5.0 2 -FD9 sp2_sp3_25 N2 C20 C21 N3 0.000 10.0 6 -FD9 sp3_sp3_3 C20 C21 N3 C24 -60.000 10.0 3 -FD9 sp3_sp3_34 C20 C21 C22 C23 60.000 10.0 3 -FD9 const_51 N1 C6 C7 C25 180.000 10.0 2 -FD9 const_69 C25 C7 C8 C13 0.000 10.0 2 -FD9 sp3_sp3_7 C23 C24 N3 C21 -60.000 10.0 3 -FD9 sp3_sp3_13 C22 C23 C24 N3 60.000 10.0 3 -FD9 sp3_sp3_22 C21 C22 C23 C24 -60.000 10.0 3 -FD9 const_55 C7 C6 N1 C5 180.000 10.0 2 -FD9 const_sp2_sp2_2 C12 C13 C8 C7 180.000 5.0 2 -FD9 const_63 C7 C8 C9 C10 180.000 10.0 2 -FD9 const_sp2_sp2_7 O1 C12 C13 C8 180.000 5.0 2 -FD9 sp2_sp2_1 C13 C12 O1 C14 180.000 5.0 2 -FD9 const_10 C10 C11 C12 O1 180.000 10.0 2 -FD9 const_13 C9 C10 C11 C12 0.000 10.0 2 -FD9 const_17 C11 C10 C9 C8 0.000 10.0 2 -FD9 const_59 C8 C9 N1 C5 180.000 10.0 2 +FD9 sp2_sp3_1 C6 N1 C5 C2 -90.000 20.0 6 +FD9 sp2_sp3_2 C3 C2 C5 N1 -90.000 20.0 6 +FD9 const_0 C5 C2 C3 C4 0.000 0.0 1 +FD9 const_1 C C1 C2 C5 0.000 0.0 1 +FD9 sp2_sp3_3 C2 C3 C4 H41C 150.000 20.0 6 +FD9 const_2 C4 C3 O N 180.000 0.0 1 +FD9 const_3 C1 N O C3 0.000 0.0 1 +FD9 const_4 C C1 N O 180.000 0.0 1 +FD9 sp2_sp3_4 C2 C1 C HC1 150.000 20.0 6 +FD9 sp2_sp2_1 C19 C14 O1 C12 180.000 5.0 2 +FD9 const_5 O1 C14 C19 C18 180.000 0.0 1 +FD9 const_6 O1 C14 C15 C16 180.000 0.0 1 +FD9 const_7 C17 C18 C19 C14 0.000 0.0 1 +FD9 const_8 N2 C17 C18 C19 180.000 0.0 1 +FD9 const_9 C15 C16 C17 N2 180.000 0.0 1 +FD9 sp2_sp2_2 C18 C17 N2 C20 180.000 5.0 2 +FD9 const_10 C14 C15 C16 C17 0.000 0.0 1 +FD9 sp2_sp2_3 O2 C20 N2 C17 0.000 5.0 2 +FD9 sp2_sp3_5 N2 C20 C21 N3 0.000 20.0 6 +FD9 sp3_sp3_1 C20 C21 N3 C24 -60.000 10.0 3 +FD9 sp3_sp3_2 C20 C21 C22 C23 60.000 10.0 3 +FD9 const_11 N1 C6 C7 C25 180.000 0.0 1 +FD9 const_12 C25 C7 C8 C13 0.000 0.0 1 +FD9 sp3_sp3_3 C23 C24 N3 C21 -60.000 10.0 3 +FD9 sp3_sp3_4 C22 C23 C24 N3 60.000 10.0 3 +FD9 sp3_sp3_5 C21 C22 C23 C24 -60.000 10.0 3 +FD9 const_13 C7 C6 N1 C5 180.000 0.0 1 +FD9 const_14 C12 C13 C8 C7 180.000 0.0 1 +FD9 const_15 C7 C8 C9 C10 180.000 0.0 1 +FD9 const_16 O1 C12 C13 C8 180.000 0.0 1 +FD9 sp2_sp2_4 C13 C12 O1 C14 180.000 5.0 2 +FD9 const_17 C10 C11 C12 O1 180.000 0.0 1 +FD9 const_18 C9 C10 C11 C12 0.000 0.0 1 +FD9 const_19 C11 C10 C9 C8 0.000 0.0 1 +FD9 const_20 C8 C9 N1 C5 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -325,8 +389,8 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -FD9 chir_1 C21 N3 C20 C22 positive -FD9 chir_2 N3 C21 C24 H3 both +FD9 chir_1 C21 N3 C20 C22 positive +FD9 chir_2 N3 C21 C24 H3 both loop_ _chem_comp_plane_atom.comp_id @@ -334,29 +398,23 @@ _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd FD9 plan-1 C10 0.020 -FD9 plan-1 C11 0.020 -FD9 plan-1 C12 0.020 FD9 plan-1 C13 0.020 FD9 plan-1 C25 0.020 -FD9 plan-1 C5 0.020 -FD9 plan-1 C6 0.020 -FD9 plan-1 C7 0.020 -FD9 plan-1 C8 0.020 -FD9 plan-1 C9 0.020 -FD9 plan-1 H10 0.020 -FD9 plan-1 H11 0.020 -FD9 plan-1 H13 0.020 -FD9 plan-1 H6 0.020 -FD9 plan-1 N1 0.020 -FD9 plan-1 O1 0.020 -FD9 plan-2 C 0.020 -FD9 plan-2 C1 0.020 -FD9 plan-2 C2 0.020 -FD9 plan-2 C3 0.020 -FD9 plan-2 C4 0.020 -FD9 plan-2 C5 0.020 -FD9 plan-2 N 0.020 -FD9 plan-2 O 0.020 +FD9 plan-1 C5 0.020 +FD9 plan-1 C6 0.020 +FD9 plan-1 C7 0.020 +FD9 plan-1 C8 0.020 +FD9 plan-1 C9 0.020 +FD9 plan-1 H6 0.020 +FD9 plan-1 N1 0.020 +FD9 plan-2 C 0.020 +FD9 plan-2 C1 0.020 +FD9 plan-2 C2 0.020 +FD9 plan-2 C3 0.020 +FD9 plan-2 C4 0.020 +FD9 plan-2 C5 0.020 +FD9 plan-2 N 0.020 +FD9 plan-2 O 0.020 FD9 plan-3 C14 0.020 FD9 plan-3 C15 0.020 FD9 plan-3 C16 0.020 @@ -367,16 +425,61 @@ FD9 plan-3 H15 0.020 FD9 plan-3 H16 0.020 FD9 plan-3 H18 0.020 FD9 plan-3 H19 0.020 -FD9 plan-3 N2 0.020 -FD9 plan-3 O1 0.020 -FD9 plan-4 C17 0.020 -FD9 plan-4 C20 0.020 -FD9 plan-4 H2 0.020 -FD9 plan-4 N2 0.020 +FD9 plan-3 N2 0.020 +FD9 plan-3 O1 0.020 +FD9 plan-4 C10 0.020 +FD9 plan-4 C11 0.020 +FD9 plan-4 C12 0.020 +FD9 plan-4 C13 0.020 +FD9 plan-4 C7 0.020 +FD9 plan-4 C8 0.020 +FD9 plan-4 C9 0.020 +FD9 plan-4 H10 0.020 +FD9 plan-4 H11 0.020 +FD9 plan-4 H13 0.020 +FD9 plan-4 N1 0.020 +FD9 plan-4 O1 0.020 +FD9 plan-5 C17 0.020 FD9 plan-5 C20 0.020 -FD9 plan-5 C21 0.020 -FD9 plan-5 N2 0.020 -FD9 plan-5 O2 0.020 +FD9 plan-5 H2 0.020 +FD9 plan-5 N2 0.020 +FD9 plan-6 C20 0.020 +FD9 plan-6 C21 0.020 +FD9 plan-6 N2 0.020 +FD9 plan-6 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FD9 ring-1 C7 YES +FD9 ring-1 C6 YES +FD9 ring-1 C8 YES +FD9 ring-1 C9 YES +FD9 ring-1 N1 YES +FD9 ring-2 C2 YES +FD9 ring-2 C3 YES +FD9 ring-2 O YES +FD9 ring-2 N YES +FD9 ring-2 C1 YES +FD9 ring-3 C14 YES +FD9 ring-3 C19 YES +FD9 ring-3 C18 YES +FD9 ring-3 C17 YES +FD9 ring-3 C16 YES +FD9 ring-3 C15 YES +FD9 ring-4 C21 NO +FD9 ring-4 N3 NO +FD9 ring-4 C24 NO +FD9 ring-4 C23 NO +FD9 ring-4 C22 NO +FD9 ring-5 C8 YES +FD9 ring-5 C13 YES +FD9 ring-5 C12 YES +FD9 ring-5 C11 YES +FD9 ring-5 C10 YES +FD9 ring-5 C9 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -384,19 +487,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -FD9 InChI InChI 1.03 InChI=1S/C26H25N5O3/c1-16-23(17(2)34-30-16)15-31-14-18(13-27)22-12-21(9-10-25(22)31)33-20-7-5-19(6-8-20)29-26(32)24-4-3-11-28-24/h5-10,12,14,24,28H,3-4,11,15H2,1-2H3,(H,29,32)/t24-/m0/s1 -FD9 InChIKey InChI 1.03 NDIKFKQBWGMLCA-DEOSSOPVSA-N -FD9 SMILES_CANONICAL CACTVS 3.385 Cc1onc(C)c1Cn2cc(C#N)c3cc(Oc4ccc(NC(=O)[C@@H]5CCCN5)cc4)ccc23 -FD9 SMILES CACTVS 3.385 Cc1onc(C)c1Cn2cc(C#N)c3cc(Oc4ccc(NC(=O)[CH]5CCCN5)cc4)ccc23 -FD9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 Cc1c(c(on1)C)Cn2cc(c3c2ccc(c3)Oc4ccc(cc4)NC(=O)[C@@H]5CCCN5)C#N -FD9 SMILES "OpenEye OEToolkits" 1.7.6 Cc1c(c(on1)C)Cn2cc(c3c2ccc(c3)Oc4ccc(cc4)NC(=O)C5CCCN5)C#N +FD9 InChI InChI 1.03 "InChI=1S/C26H25N5O3/c1-16-23(17(2)34-30-16)15-31-14-18(13-27)22-12-21(9-10-25(22)31)33-20-7-5-19(6-8-20)29-26(32)24-4-3-11-28-24/h5-10,12,14,24,28H,3-4,11,15H2,1-2H3,(H,29,32)/t24-/m0/s1" +FD9 InChIKey InChI 1.03 NDIKFKQBWGMLCA-DEOSSOPVSA-N +FD9 SMILES_CANONICAL CACTVS 3.385 "Cc1onc(C)c1Cn2cc(C#N)c3cc(Oc4ccc(NC(=O)[C@@H]5CCCN5)cc4)ccc23" +FD9 SMILES CACTVS 3.385 "Cc1onc(C)c1Cn2cc(C#N)c3cc(Oc4ccc(NC(=O)[CH]5CCCN5)cc4)ccc23" +FD9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c(on1)C)Cn2cc(c3c2ccc(c3)Oc4ccc(cc4)NC(=O)[C@@H]5CCCN5)C#N" +FD9 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(c(on1)C)Cn2cc(c3c2ccc(c3)Oc4ccc(cc4)NC(=O)C5CCCN5)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FD9 acedrg 243 "dictionary generator" -FD9 acedrg_database 11 "data source" -FD9 rdkit 2017.03.2 "Chemoinformatics tool" -FD9 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FD9 acedrg 326 "dictionary generator" +FD9 acedrg_database 12 "data source" +FD9 rdkit 2023.03.3 "Chemoinformatics tool" +FD9 servalcat 0.4.120 'optimization tool' diff --git a/f/FDU.cif b/f/FDU.cif index 9e683f091..6cb7c0e15 100644 --- a/f/FDU.cif +++ b/f/FDU.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,90 +7,127 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FDU FDU 1-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-5-ethynylpyrimidine-2,4(1H,3H)-dione NON-POLYMER 30 19 . -# +FDU FDU "1-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-5-ethynylpyrimidine-2,4(1H,3H)-dione" NON-POLYMER 30 19 . + data_comp_FDU -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FDU O01 O OH1 0 -51.708 23.353 0.902 -FDU C03 C CH2 0 -50.365 23.743 1.155 -FDU C06 C CH1 0 -50.059 25.088 0.537 -FDU O08 O O2 0 -48.765 25.545 1.000 -FDU C09 C CH1 0 -49.997 25.082 -0.993 -FDU O11 O OH1 0 -50.552 26.249 -1.560 -FDU C13 C CH1 0 -48.503 24.990 -1.265 -FDU F15 F F 0 -48.085 23.658 -1.201 -FDU C16 C CH1 0 -47.908 25.787 -0.103 -FDU N18 N NR6 0 -46.503 25.414 0.255 -FDU C19 C CR6 0 -45.469 26.133 -0.342 -FDU O20 O O 0 -45.654 27.051 -1.133 -FDU N21 N NR6 0 -44.196 25.750 0.017 -FDU C23 C CR6 0 -43.850 24.742 0.888 -FDU O24 O O 0 -42.652 24.514 1.112 -FDU C25 C CR6 0 -44.948 24.023 1.478 -FDU C26 C CR16 0 -46.247 24.379 1.143 -FDU C28 C CSP 0 -44.707 22.948 2.403 -FDU C29 C CSP 0 -44.515 22.040 3.127 -FDU H1 H H 0 -51.914 22.717 1.423 -FDU H2 H H 0 -49.757 23.069 0.784 -FDU H3 H H 0 -50.218 23.790 2.124 -FDU H4 H H 0 -50.743 25.734 0.832 -FDU H5 H H 0 -50.455 24.290 -1.344 -FDU H6 H H 0 -51.394 26.150 -1.597 -FDU H7 H H 0 -48.277 25.399 -2.136 -FDU H8 H H 0 -47.946 26.748 -0.321 -FDU H9 H H 0 -43.533 26.210 -0.361 -FDU H10 H H 0 -46.968 23.917 1.517 -FDU H11 H H 0 -44.352 21.300 3.684 +FDU O01 O01 O OH1 0 -51.891 23.651 1.094 +FDU C03 C03 C CH2 0 -50.502 23.886 1.256 +FDU C06 C06 C CH1 0 -50.049 25.142 0.538 +FDU O08 O08 O O2 0 -48.722 25.492 0.997 +FDU C09 C09 C CH1 0 -49.972 25.041 -0.996 +FDU O11 O11 O OH1 0 -50.548 26.153 -1.650 +FDU C13 C13 C CH1 0 -48.477 25.055 -1.291 +FDU F15 F15 F F 0 -48.017 23.740 -1.316 +FDU C16 C16 C CH1 0 -47.875 25.777 -0.094 +FDU N18 N18 N NH0 0 -46.491 25.403 0.257 +FDU C19 C19 C CR6 0 -45.468 26.096 -0.376 +FDU O20 O20 O O 0 -45.661 26.983 -1.194 +FDU N21 N21 N NH1 0 -44.196 25.716 -0.021 +FDU C23 C23 C CR6 0 -43.841 24.736 0.880 +FDU O24 O24 O O 0 -42.651 24.508 1.095 +FDU C25 C25 C CR6 0 -44.904 24.070 1.487 +FDU C26 C26 C CR16 0 -46.212 24.418 1.164 +FDU C28 C28 C CSP 0 -44.601 23.035 2.438 +FDU C29 C29 C CSP 0 -44.356 22.190 3.216 +FDU H1 H1 H H 0 -52.102 22.946 1.511 +FDU H2 H2 H H 0 -50.301 23.977 2.210 +FDU H3 H3 H H 0 -50.001 23.111 0.923 +FDU H4 H4 H H 0 -50.665 25.879 0.781 +FDU H5 H5 H H 0 -50.386 24.203 -1.319 +FDU H6 H6 H H 0 -51.387 26.097 -1.617 +FDU H7 H7 H H 0 -48.273 25.528 -2.148 +FDU H8 H8 H H 0 -47.912 26.762 -0.267 +FDU H9 H9 H H 0 -43.544 26.153 -0.420 +FDU H10 H10 H H 0 -46.928 23.957 1.577 +FDU H11 H11 H H 0 -44.158 21.511 3.840 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FDU O01 O(CC[5]HH)(H) +FDU C03 C(C[5]C[5]O[5]H)(OH)(H)2 +FDU C06 C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|F<1>,1|N<3>,2|H<1>} +FDU O08 O[5](C[5]N[6a]C[5]H)(C[5]C[5]CH){1|F<1>,1|O<2>,2|C<3>,2|H<1>} +FDU C09 C[5](C[5]C[5]FH)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +FDU O11 O(C[5]C[5]2H)(H) +FDU C13 C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(F)(H){1|C<4>,1|H<1>,2|C<3>} +FDU F15 F(C[5]C[5]2H) +FDU C16 C[5](N[6a]C[6a]2)(C[5]C[5]FH)(O[5]C[5])(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>} +FDU N18 N[6a](C[5]C[5]O[5]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<2>,1|C<3>,1|F<1>,2|C<4>,2|H<1>} +FDU C19 C[6a](N[6a]C[6a]C[5])(N[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>} +FDU O20 O(C[6a]N[6a]2) +FDU N21 N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<2>,1|C<3>,1|C<4>} +FDU C23 C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +FDU O24 O(C[6a]C[6a]N[6a]) +FDU C25 C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CC){1|C<3>,1|C<4>,1|H<1>} +FDU C26 C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|O<1>} +FDU C28 C(C[6a]C[6a]2)(CH) +FDU C29 C(CC[6a])(H) +FDU H1 H(OC) +FDU H2 H(CC[5]HO) +FDU H3 H(CC[5]HO) +FDU H4 H(C[5]C[5]O[5]C) +FDU H5 H(C[5]C[5]2O) +FDU H6 H(OC[5]) +FDU H7 H(C[5]C[5]2F) +FDU H8 H(C[5]N[6a]C[5]O[5]) +FDU H9 H(N[6a]C[6a]2) +FDU H10 H(C[6a]C[6a]N[6a]) +FDU H11 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FDU C09 O11 SINGLE n 1.411 0.0121 1.411 0.0121 -FDU C13 F15 SINGLE n 1.398 0.0100 1.398 0.0100 -FDU C09 C13 SINGLE n 1.522 0.0100 1.522 0.0100 -FDU C13 C16 SINGLE n 1.530 0.0100 1.530 0.0100 -FDU C19 O20 DOUBLE n 1.224 0.0111 1.224 0.0111 -FDU C06 C09 SINGLE n 1.528 0.0117 1.528 0.0117 -FDU N18 C19 SINGLE y 1.381 0.0100 1.381 0.0100 -FDU C19 N21 SINGLE y 1.373 0.0100 1.373 0.0100 -FDU C16 N18 SINGLE n 1.476 0.0153 1.476 0.0153 -FDU O08 C16 SINGLE n 1.417 0.0100 1.417 0.0100 -FDU N18 C26 SINGLE y 1.378 0.0100 1.378 0.0100 -FDU N21 C23 SINGLE y 1.376 0.0151 1.376 0.0151 -FDU C06 O08 SINGLE n 1.446 0.0100 1.446 0.0100 -FDU C03 C06 SINGLE n 1.511 0.0118 1.511 0.0118 -FDU O01 C03 SINGLE n 1.421 0.0131 1.421 0.0131 -FDU C25 C26 DOUBLE y 1.385 0.0118 1.385 0.0118 -FDU C23 O24 DOUBLE n 1.239 0.0100 1.239 0.0100 -FDU C23 C25 SINGLE y 1.439 0.0100 1.439 0.0100 -FDU C25 C28 SINGLE n 1.438 0.0113 1.438 0.0113 -FDU C28 C29 TRIPLE n 1.177 0.0147 1.177 0.0147 -FDU O01 H1 SINGLE n 0.970 0.0120 0.848 0.0200 -FDU C03 H2 SINGLE n 1.089 0.0100 0.981 0.0200 -FDU C03 H3 SINGLE n 1.089 0.0100 0.981 0.0200 -FDU C06 H4 SINGLE n 1.089 0.0100 0.986 0.0200 -FDU C09 H5 SINGLE n 1.089 0.0100 0.980 0.0100 -FDU O11 H6 SINGLE n 0.970 0.0120 0.849 0.0200 -FDU C13 H7 SINGLE n 1.089 0.0100 0.988 0.0103 -FDU C16 H8 SINGLE n 1.089 0.0100 0.987 0.0200 -FDU N21 H9 SINGLE n 1.016 0.0100 0.889 0.0200 -FDU C26 H10 SINGLE n 1.082 0.0130 0.935 0.0116 -FDU C29 H11 SINGLE n 1.048 0.0100 0.940 0.0200 +FDU C09 O11 SINGLE n 1.410 0.0100 1.410 0.0100 +FDU C13 F15 SINGLE n 1.393 0.0100 1.393 0.0100 +FDU C09 C13 SINGLE n 1.519 0.0100 1.519 0.0100 +FDU C13 C16 SINGLE n 1.516 0.0100 1.516 0.0100 +FDU C19 O20 DOUBLE n 1.221 0.0100 1.221 0.0100 +FDU C06 C09 SINGLE n 1.530 0.0119 1.530 0.0119 +FDU N18 C19 SINGLE y 1.381 0.0100 1.381 0.0100 +FDU C19 N21 SINGLE y 1.374 0.0100 1.374 0.0100 +FDU C16 N18 SINGLE n 1.463 0.0100 1.463 0.0100 +FDU O08 C16 SINGLE n 1.408 0.0100 1.408 0.0100 +FDU N18 C26 SINGLE y 1.360 0.0100 1.360 0.0100 +FDU N21 C23 SINGLE y 1.381 0.0100 1.381 0.0100 +FDU C06 O08 SINGLE n 1.447 0.0100 1.447 0.0100 +FDU C03 C06 SINGLE n 1.511 0.0100 1.511 0.0100 +FDU O01 C03 SINGLE n 1.418 0.0110 1.418 0.0110 +FDU C25 C26 DOUBLE y 1.392 0.0151 1.392 0.0151 +FDU C23 O24 DOUBLE n 1.231 0.0101 1.231 0.0101 +FDU C23 C25 SINGLE y 1.400 0.0148 1.400 0.0148 +FDU C25 C28 SINGLE n 1.437 0.0100 1.437 0.0100 +FDU C28 C29 TRIPLE n 1.175 0.0200 1.175 0.0200 +FDU O01 H1 SINGLE n 0.972 0.0180 0.846 0.0200 +FDU C03 H2 SINGLE n 1.092 0.0100 0.979 0.0200 +FDU C03 H3 SINGLE n 1.092 0.0100 0.979 0.0200 +FDU C06 H4 SINGLE n 1.092 0.0100 0.990 0.0200 +FDU C09 H5 SINGLE n 1.092 0.0100 0.989 0.0103 +FDU O11 H6 SINGLE n 0.972 0.0180 0.839 0.0200 +FDU C13 H7 SINGLE n 1.092 0.0100 1.000 0.0100 +FDU C16 H8 SINGLE n 1.092 0.0100 1.000 0.0100 +FDU N21 H9 SINGLE n 1.013 0.0120 0.881 0.0200 +FDU C26 H10 SINGLE n 1.085 0.0150 0.949 0.0200 +FDU C29 H11 SINGLE n 1.044 0.0220 0.943 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -99,59 +135,60 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FDU C03 O01 H1 109.007 3.00 -FDU C06 C03 O01 111.279 1.98 -FDU C06 C03 H2 109.326 2.00 -FDU C06 C03 H3 109.326 2.00 -FDU O01 C03 H2 109.280 1.50 -FDU O01 C03 H3 109.280 1.50 -FDU H2 C03 H3 108.248 2.26 -FDU C09 C06 O08 105.508 1.50 -FDU C09 C06 C03 114.337 1.50 -FDU C09 C06 H4 109.385 1.50 -FDU O08 C06 C03 109.573 1.50 -FDU O08 C06 H4 108.698 1.50 -FDU C03 C06 H4 109.037 1.87 -FDU C16 O08 C06 109.375 1.70 -FDU O11 C09 C13 111.623 3.00 -FDU O11 C09 C06 112.431 2.44 -FDU O11 C09 H5 109.964 1.50 -FDU C13 C09 C06 102.302 1.50 -FDU C13 C09 H5 110.299 1.50 -FDU C06 C09 H5 109.965 1.50 -FDU C09 O11 H6 108.182 1.86 -FDU F15 C13 C09 110.051 1.88 -FDU F15 C13 C16 109.343 1.50 -FDU F15 C13 H7 111.335 1.50 -FDU C09 C13 C16 103.185 1.56 -FDU C09 C13 H7 110.826 1.50 -FDU C16 C13 H7 111.301 1.50 -FDU C13 C16 N18 113.961 1.50 -FDU C13 C16 O08 105.973 1.50 -FDU C13 C16 H8 109.391 1.50 -FDU N18 C16 O08 108.092 1.50 -FDU N18 C16 H8 108.901 1.50 -FDU O08 C16 H8 109.395 1.50 -FDU C19 N18 C16 117.709 1.50 -FDU C19 N18 C26 121.143 1.50 -FDU C16 N18 C26 121.148 1.50 -FDU O20 C19 N18 122.923 1.50 -FDU O20 C19 N21 122.392 1.50 -FDU N18 C19 N21 114.685 1.50 -FDU C19 N21 C23 127.005 1.50 -FDU C19 N21 H9 115.634 1.79 -FDU C23 N21 H9 117.361 1.81 -FDU N21 C23 O24 118.455 1.50 -FDU N21 C23 C25 117.790 2.25 -FDU O24 C23 C25 123.755 1.50 -FDU C26 C25 C23 119.860 1.50 -FDU C26 C25 C28 120.070 1.50 -FDU C23 C25 C28 120.070 1.50 -FDU N18 C26 C25 119.516 3.00 -FDU N18 C26 H10 119.319 1.56 -FDU C25 C26 H10 121.165 1.50 -FDU C25 C28 C29 178.016 1.50 -FDU C28 C29 H11 178.126 3.00 +FDU C03 O01 H1 109.004 3.00 +FDU C06 C03 O01 111.425 3.00 +FDU C06 C03 H2 109.295 2.17 +FDU C06 C03 H3 109.295 2.17 +FDU O01 C03 H2 109.289 1.50 +FDU O01 C03 H3 109.289 1.50 +FDU H2 C03 H3 108.243 3.00 +FDU C09 C06 O08 106.265 1.50 +FDU C09 C06 C03 114.172 1.50 +FDU C09 C06 H4 109.427 1.50 +FDU O08 C06 C03 109.544 1.50 +FDU O08 C06 H4 108.778 1.50 +FDU C03 C06 H4 108.980 1.50 +FDU C16 O08 C06 109.807 1.50 +FDU O11 C09 C13 107.383 3.00 +FDU O11 C09 C06 112.166 3.00 +FDU O11 C09 H5 110.652 1.50 +FDU C13 C09 C06 102.628 1.50 +FDU C13 C09 H5 111.124 1.50 +FDU C06 C09 H5 110.639 1.50 +FDU C09 O11 H6 108.613 2.59 +FDU F15 C13 C09 109.728 3.00 +FDU F15 C13 C16 108.424 1.50 +FDU F15 C13 H7 111.510 1.50 +FDU C09 C13 C16 101.995 1.50 +FDU C09 C13 H7 111.579 2.10 +FDU C16 C13 H7 111.813 1.50 +FDU C13 C16 N18 115.046 2.16 +FDU C13 C16 O08 106.016 1.50 +FDU C13 C16 H8 109.140 1.50 +FDU N18 C16 O08 107.966 1.50 +FDU N18 C16 H8 109.169 1.50 +FDU O08 C16 H8 109.496 1.50 +FDU C19 N18 C16 117.284 1.54 +FDU C19 N18 C26 121.289 1.50 +FDU C16 N18 C26 121.428 1.50 +FDU O20 C19 N18 123.015 1.50 +FDU O20 C19 N21 122.367 1.50 +FDU N18 C19 N21 114.617 1.50 +FDU C19 N21 C23 127.135 1.50 +FDU C19 N21 H9 115.603 3.00 +FDU C23 N21 H9 117.262 3.00 +FDU N21 C23 O24 119.294 1.50 +FDU N21 C23 C25 116.040 1.50 +FDU O24 C23 C25 124.666 1.50 +FDU C26 C25 C23 119.880 1.78 +FDU C26 C25 C28 122.105 1.50 +FDU C23 C25 C28 118.015 1.50 +FDU N18 C26 C25 121.039 1.50 +FDU N18 C26 H10 118.907 1.83 +FDU C25 C26 H10 120.054 1.50 +FDU C25 C28 C29 180.000 3.00 +FDU C28 C29 H11 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -162,23 +199,22 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FDU sp3_sp3_46 C06 C03 O01 H1 180.000 10.0 3 -FDU const_sp2_sp2_7 O20 C19 N21 C23 180.000 5.0 2 -FDU const_11 O24 C23 N21 C19 180.000 10.0 2 -FDU const_16 O24 C23 C25 C28 0.000 10.0 2 -FDU const_19 C28 C25 C26 N18 180.000 10.0 2 -FDU other_tor_1 C29 C28 C25 C26 90.000 10.0 1 -FDU other_tor_3 C25 C28 C29 H11 180.000 10.0 1 -FDU sp3_sp3_37 O01 C03 C06 C09 180.000 10.0 3 -FDU sp3_sp3_35 C03 C06 O08 C16 60.000 10.0 3 -FDU sp3_sp3_5 C03 C06 C09 O11 60.000 10.0 3 -FDU sp3_sp3_28 C13 C16 O08 C06 -60.000 10.0 3 -FDU sp3_sp3_31 C13 C09 O11 H6 180.000 10.0 3 -FDU sp3_sp3_14 O11 C09 C13 F15 -60.000 10.0 3 -FDU sp3_sp3_23 F15 C13 C16 N18 60.000 10.0 3 -FDU sp2_sp3_1 C19 N18 C16 C13 150.000 10.0 6 -FDU const_sp2_sp2_4 O20 C19 N18 C16 0.000 5.0 2 -FDU const_21 C25 C26 N18 C19 0.000 10.0 2 +FDU sp3_sp3_1 C06 C03 O01 H1 180.000 10.0 3 +FDU const_0 O20 C19 N21 C23 180.000 0.0 1 +FDU const_1 O24 C23 N21 C19 180.000 0.0 1 +FDU const_2 O24 C23 C25 C28 0.000 0.0 1 +FDU const_3 C28 C25 C26 N18 180.000 0.0 1 +FDU sp3_sp3_2 O01 C03 C06 C09 180.000 10.0 3 +FDU sp3_sp3_3 C03 C06 O08 C16 60.000 10.0 3 +FDU sp3_sp3_4 C03 C06 C09 O11 60.000 10.0 3 +FDU sp3_sp3_5 C13 C16 O08 C06 -60.000 10.0 3 +FDU sp3_sp3_6 C13 C09 O11 H6 180.000 10.0 3 +FDU sp3_sp3_7 O11 C09 C13 F15 -60.000 10.0 3 +FDU sp3_sp3_8 F15 C13 C16 N18 60.000 10.0 3 +FDU sp2_sp3_1 C19 N18 C16 C13 150.000 20.0 6 +FDU const_4 O20 C19 N18 C16 0.000 0.0 1 +FDU const_5 C25 C26 N18 C19 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -187,46 +223,66 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -FDU chir_1 C06 O08 C09 C03 negative -FDU chir_2 C09 O11 C13 C06 negative -FDU chir_3 C13 F15 C16 C09 positive -FDU chir_4 C16 O08 N18 C13 negative +FDU chir_1 C06 O08 C09 C03 negative +FDU chir_2 C09 O11 C13 C06 negative +FDU chir_3 C13 F15 C16 C09 positive +FDU chir_4 C16 O08 N18 C13 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FDU plan-1 C16 0.020 -FDU plan-1 C19 0.020 -FDU plan-1 C23 0.020 -FDU plan-1 C25 0.020 -FDU plan-1 C26 0.020 -FDU plan-1 C28 0.020 -FDU plan-1 H10 0.020 -FDU plan-1 H9 0.020 -FDU plan-1 N18 0.020 -FDU plan-1 N21 0.020 -FDU plan-1 O20 0.020 -FDU plan-1 O24 0.020 +FDU plan-1 C16 0.020 +FDU plan-1 C19 0.020 +FDU plan-1 C23 0.020 +FDU plan-1 C25 0.020 +FDU plan-1 C26 0.020 +FDU plan-1 C28 0.020 +FDU plan-1 H10 0.020 +FDU plan-1 H9 0.020 +FDU plan-1 N18 0.020 +FDU plan-1 N21 0.020 +FDU plan-1 O20 0.020 +FDU plan-1 O24 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FDU ring-1 N18 YES +FDU ring-1 C19 YES +FDU ring-1 N21 YES +FDU ring-1 C23 YES +FDU ring-1 C25 YES +FDU ring-1 C26 YES +FDU ring-2 C06 NO +FDU ring-2 O08 NO +FDU ring-2 C09 NO +FDU ring-2 C13 NO +FDU ring-2 C16 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -FDU SMILES ACDLabs 12.01 O=C1NC(=O)N(C=C1C#C)C2OC(C(O)C2F)CO -FDU InChI InChI 1.03 InChI=1S/C11H11FN2O5/c1-2-5-3-14(11(18)13-9(5)17)10-7(12)8(16)6(4-15)19-10/h1,3,6-8,10,15-16H,4H2,(H,13,17,18)/t6-,7+,8-,10-/m1/s1 -FDU InChIKey InChI 1.03 YEEGMPUOCRQFRV-IBCQBUCCSA-N -FDU SMILES_CANONICAL CACTVS 3.370 OC[C@H]1O[C@H]([C@@H](F)[C@@H]1O)N2C=C(C#C)C(=O)NC2=O -FDU SMILES CACTVS 3.370 OC[CH]1O[CH]([CH](F)[CH]1O)N2C=C(C#C)C(=O)NC2=O -FDU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C#CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)F -FDU SMILES "OpenEye OEToolkits" 1.7.6 C#CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)F +FDU SMILES ACDLabs 12.01 "O=C1NC(=O)N(C=C1C#C)C2OC(C(O)C2F)CO" +FDU InChI InChI 1.03 "InChI=1S/C11H11FN2O5/c1-2-5-3-14(11(18)13-9(5)17)10-7(12)8(16)6(4-15)19-10/h1,3,6-8,10,15-16H,4H2,(H,13,17,18)/t6-,7+,8-,10-/m1/s1" +FDU InChIKey InChI 1.03 YEEGMPUOCRQFRV-IBCQBUCCSA-N +FDU SMILES_CANONICAL CACTVS 3.370 "OC[C@H]1O[C@H]([C@@H](F)[C@@H]1O)N2C=C(C#C)C(=O)NC2=O" +FDU SMILES CACTVS 3.370 "OC[CH]1O[CH]([CH](F)[CH]1O)N2C=C(C#C)C(=O)NC2=O" +FDU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C#CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)F" +FDU SMILES "OpenEye OEToolkits" 1.7.6 "C#CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FDU acedrg 243 "dictionary generator" -FDU acedrg_database 11 "data source" -FDU rdkit 2017.03.2 "Chemoinformatics tool" -FDU refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FDU acedrg 326 "dictionary generator" +FDU acedrg_database 12 "data source" +FDU rdkit 2023.03.3 "Chemoinformatics tool" +FDU servalcat 0.4.120 'optimization tool' diff --git a/f/FEW.cif b/f/FEW.cif index 00111d979..4b89cc676 100644 --- a/f/FEW.cif +++ b/f/FEW.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,177 +7,256 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FEW FEW 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-benzamide NON-POLYMER 72 41 . -# +FEW FEW "3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-benzamide" NON-POLYMER 72 41 . + data_comp_FEW -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FEW C13 C CR6 0 -3.452 21.036 -1.293 -FEW C17 C CH2 0 -7.147 23.521 -0.799 -FEW C20 C CH2 0 -5.348 25.098 -0.981 -FEW C21 C CH2 0 -4.401 23.945 -1.231 -FEW C22 C CR16 0 -2.213 21.483 -0.838 -FEW C24 C CT 0 -0.199 21.294 0.662 -FEW C28 C CR16 0 -2.068 19.649 0.717 -FEW C01 C CH3 0 -7.525 12.568 4.163 -FEW C02 C CH1 0 -6.068 12.530 3.704 -FEW C03 C CH3 0 -5.900 11.526 2.564 -FEW C04 C CR6 0 -5.562 13.915 3.321 -FEW C05 C CR16 0 -6.142 14.561 2.226 -FEW C06 C CR16 0 -5.728 15.824 1.834 -FEW C07 C CR6 0 -4.712 16.478 2.524 -FEW C08 C C 0 -4.262 17.848 2.118 -FEW C11 C CR6 0 -3.302 19.180 0.263 -FEW C12 C CR16 0 -3.982 19.875 -0.741 -FEW C14 C CH2 0 -4.180 21.782 -2.388 -FEW C16 C CH2 0 -6.224 22.378 -1.160 -FEW C19 C CH3 0 -7.645 25.873 -1.118 -FEW C23 C CR6 0 -1.526 20.804 0.162 -FEW C29 C CR16 0 -4.127 15.858 3.624 -FEW C30 C CR6 0 -4.535 14.586 4.031 -FEW C31 C CSP 0 -3.896 13.985 5.171 -FEW C32 C CSP 0 -3.426 13.459 6.138 -FEW C33 C CR5 0 -2.852 12.890 7.307 -FEW C34 C CR15 0 -1.736 13.285 8.000 -FEW C36 C CR56 0 -2.520 11.555 9.042 -FEW C37 C CR16 0 -2.819 10.468 9.890 -FEW C39 C CR16 0 -4.682 9.941 8.596 -FEW C40 C CR16 0 -4.447 10.979 7.735 -FEW F25 F F 0 0.727 20.340 0.663 -FEW F26 F F 0 -0.259 21.739 1.913 -FEW F27 F F 0 0.315 22.292 -0.052 -FEW N10 N NH1 0 -3.848 18.006 0.835 -FEW N15 N NT 0 -5.081 22.857 -1.943 -FEW N18 N NT 0 -6.711 24.779 -1.404 -FEW N35 N NRD5 0 -1.536 12.451 9.076 -FEW N38 N NRD6 0 -3.888 9.686 9.652 -FEW N41 N NR5 0 -3.358 11.791 7.962 -FEW O09 O O 0 -4.279 18.767 2.930 -FEW H1 H H 0 -8.053 23.314 -1.102 -FEW H2 H H 0 -7.169 23.621 0.174 -FEW H3 H H 0 -5.032 25.884 -1.469 -FEW H4 H H 0 -5.348 25.315 -0.027 -FEW H5 H H 0 -4.063 23.617 -0.374 -FEW H6 H H 0 -3.640 24.256 -1.761 -FEW H7 H H 0 -1.855 22.267 -1.215 -FEW H8 H H 0 -1.609 19.182 1.395 -FEW H9 H H 0 -7.675 13.360 4.708 -FEW H10 H H 0 -7.721 11.774 4.689 -FEW H11 H H 0 -8.112 12.595 3.387 -FEW H12 H H 0 -5.529 12.198 4.467 -FEW H13 H H 0 -4.995 11.583 2.212 -FEW H14 H H 0 -6.536 11.727 1.855 -FEW H15 H H 0 -6.061 10.626 2.897 -FEW H16 H H 0 -6.827 14.126 1.746 -FEW H17 H H 0 -6.131 16.236 1.091 -FEW H18 H H 0 -4.816 19.559 -1.045 -FEW H19 H H 0 -4.705 21.135 -2.908 -FEW H20 H H 0 -3.513 22.170 -2.995 -FEW H21 H H 0 -5.908 21.952 -0.339 -FEW H22 H H 0 -6.718 21.712 -1.678 -FEW H23 H H 0 -7.153 26.684 -0.892 -FEW H24 H H 0 -8.226 25.633 -0.372 -FEW H25 H H 0 -8.192 26.043 -1.907 -FEW H26 H H 0 -3.438 16.299 4.104 -FEW H27 H H 0 -1.176 14.014 7.788 -FEW H28 H H 0 -2.264 10.284 10.636 -FEW H29 H H 0 -5.424 9.383 8.446 -FEW H30 H H 0 -5.017 11.138 7.003 -FEW H31 H H 0 -3.914 17.317 0.296 +FEW C13 C1 C CR6 0 -3.481 21.074 -1.384 +FEW C17 C2 C CH2 0 -7.354 23.574 -1.072 +FEW C20 C3 C CH2 0 -5.438 25.162 -1.090 +FEW C21 C4 C CH2 0 -4.502 23.997 -1.356 +FEW C22 C5 C CR16 0 -2.173 21.453 -1.100 +FEW C24 C6 C CT 0 -0.034 21.227 0.203 +FEW C28 C7 C CR16 0 -1.991 19.742 0.576 +FEW C01 C8 C CH3 0 -7.678 12.708 4.102 +FEW C02 C9 C CH1 0 -6.192 12.548 3.734 +FEW C03 C10 C CH3 0 -5.988 11.427 2.700 +FEW C04 C11 C CR6 0 -5.547 13.870 3.306 +FEW C05 C12 C CR16 0 -5.975 14.554 2.160 +FEW C06 C13 C CR16 0 -5.398 15.746 1.762 +FEW C07 C14 C CR6 0 -4.368 16.332 2.495 +FEW C08 C15 C C 0 -3.657 17.624 2.161 +FEW C11 C16 C CR6 0 -3.304 19.341 0.317 +FEW C12 C17 C CR16 0 -4.016 19.986 -0.697 +FEW C14 C18 C CH2 0 -4.274 21.783 -2.463 +FEW C16 C19 C CH2 0 -6.385 22.435 -1.336 +FEW C19 C20 C CH3 0 -7.756 26.007 -1.311 +FEW C23 C21 C CR6 0 -1.439 20.806 -0.120 +FEW C29 C22 C CR16 0 -3.929 15.658 3.633 +FEW C30 C23 C CR6 0 -4.498 14.458 4.043 +FEW C31 C24 C CSP 0 -3.973 13.850 5.233 +FEW C32 C25 C CSP 0 -3.496 13.372 6.223 +FEW C33 C26 C CR5 0 -2.897 12.829 7.394 +FEW C34 C27 C CR15 0 -1.754 13.243 8.014 +FEW C36 C28 C CR56 0 -2.503 11.568 9.166 +FEW C37 C29 C CR16 0 -2.744 10.544 10.077 +FEW C39 C30 C CR16 0 -4.694 9.937 8.910 +FEW C40 C31 C CR16 0 -4.503 10.938 7.977 +FEW F25 F1 F F 0 0.849 20.267 -0.008 +FEW F26 F2 F F 0 0.119 21.571 1.471 +FEW F27 F3 F F 0 0.419 22.265 -0.486 +FEW N10 N1 N NH1 0 -3.938 18.243 0.973 +FEW N15 N2 N N30 0 -5.184 22.893 -2.071 +FEW N18 N3 N N30 0 -6.829 24.885 -1.582 +FEW N35 N4 N N20 0 -1.491 12.493 9.095 +FEW N38 N5 N N20 0 -3.828 9.760 9.923 +FEW N41 N6 N NH0 0 -3.394 11.760 8.111 +FEW O09 O1 O O 0 -2.850 18.097 2.957 +FEW H1 H1 H H 0 -7.517 23.636 -0.112 +FEW H2 H2 H H 0 -8.203 23.373 -1.508 +FEW H3 H3 H H 0 -5.457 25.341 -0.131 +FEW H4 H4 H H 0 -5.088 25.956 -1.536 +FEW H5 H5 H H 0 -3.750 24.314 -1.891 +FEW H6 H6 H H 0 -4.148 23.675 -0.506 +FEW H7 H7 H H 0 -1.801 22.181 -1.575 +FEW H8 H8 H H 0 -1.485 19.305 1.236 +FEW H9 H9 H H 0 -7.775 13.437 4.737 +FEW H10 H10 H H 0 -8.007 11.886 4.504 +FEW H11 H11 H H 0 -8.197 12.907 3.303 +FEW H12 H12 H H 0 -5.740 12.241 4.560 +FEW H13 H13 H H 0 -6.501 11.621 1.896 +FEW H14 H14 H H 0 -6.281 10.578 3.073 +FEW H15 H15 H H 0 -5.045 11.368 2.471 +FEW H16 H16 H H 0 -6.676 14.191 1.642 +FEW H17 H17 H H 0 -5.723 16.169 0.989 +FEW H18 H18 H H 0 -4.901 19.718 -0.872 +FEW H19 H19 H H 0 -3.646 22.126 -3.138 +FEW H20 H20 H H 0 -4.794 21.113 -2.960 +FEW H21 H21 H H 0 -6.842 21.748 -1.856 +FEW H22 H22 H H 0 -6.121 22.039 -0.484 +FEW H23 H23 H H 0 -8.630 25.821 -1.720 +FEW H24 H24 H H 0 -7.396 26.836 -1.695 +FEW H25 H25 H H 0 -7.870 26.123 -0.340 +FEW H26 H26 H H 0 -3.227 16.020 4.153 +FEW H27 H27 H H 0 -1.216 13.964 7.720 +FEW H28 H28 H H 0 -2.156 10.396 10.795 +FEW H29 H29 H H 0 -5.439 9.366 8.839 +FEW H30 H30 H H 0 -5.112 11.064 7.262 +FEW H31 H31 H H 0 -4.612 17.938 0.523 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FEW C13 C[6a](C[6a]C[6a]H)2(CN[6]HH){1|C<3>,1|C<4>,1|N<3>} +FEW C17 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +FEW C20 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +FEW C21 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +FEW C22 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +FEW C24 C(C[6a]C[6a]2)(F)3 +FEW C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +FEW C01 C(CC[6a]CH)(H)3 +FEW C02 C(C[6a]C[6a]2)(CH3)2(H) +FEW C03 C(CC[6a]CH)(H)3 +FEW C04 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCCH){1|C<3>,2|H<1>} +FEW C05 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,2|C<3>} +FEW C06 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +FEW C07 C[6a](C[6a]C[6a]H)2(CNO){1|C<2>,1|C<3>,1|H<1>} +FEW C08 C(C[6a]C[6a]2)(NC[6a]H)(O) +FEW C11 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|C<4>} +FEW C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +FEW C14 C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +FEW C16 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +FEW C19 C(N[6]C[6]2)(H)3 +FEW C23 C[6a](C[6a]C[6a]H)2(CF3){1|C<3>,1|C<4>,1|N<3>} +FEW C29 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|C<4>,1|H<1>} +FEW C30 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC){1|H<1>,2|C<3>} +FEW C31 C(C[6a]C[6a]2)(CC[5a]) +FEW C32 C(C[5a]N[5a,6]C[5a])(CC[6a]) +FEW C33 C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CC){1|H<1>,2|C<3>} +FEW C34 C[5a](C[5a]N[5a,6]C)(N[5a]C[5a,6])(H){2|C<3>} +FEW C36 C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a])(C[6]N[6]H){1|C<2>,1|C<3>,2|H<1>} +FEW C37 C[6](C[5a,6]N[5a,6]N[5a])(N[6]C[6])(H){1|H<1>,3|C<3>} +FEW C39 C[6](C[6]N[5a,6]H)(N[6]C[6])(H){1|H<1>,2|C<3>} +FEW C40 C[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]H)(H){1|C<2>,1|N<2>,2|C<3>} +FEW F25 F(CC[6a]FF) +FEW F26 F(CC[6a]FF) +FEW F27 F(CC[6a]FF) +FEW N10 N(C[6a]C[6a]2)(CC[6a]O)(H) +FEW N15 N[6](C[6]C[6]HH)2(CC[6a]HH){1|N<3>,4|H<1>} +FEW N18 N[6](C[6]C[6]HH)2(CH3){1|N<3>,4|H<1>} +FEW N35 N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|C<3>,1|H<1>,1|N<2>} +FEW N38 N[6](C[6]C[5a,6]H)(C[6]C[6]H){1|H<1>,1|N<2>,1|N<3>} +FEW N41 N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]H){1|N<2>,3|H<1>} +FEW O09 O(CC[6a]N) +FEW H1 H(C[6]C[6]N[6]H) +FEW H2 H(C[6]C[6]N[6]H) +FEW H3 H(C[6]C[6]N[6]H) +FEW H4 H(C[6]C[6]N[6]H) +FEW H5 H(C[6]C[6]N[6]H) +FEW H6 H(C[6]C[6]N[6]H) +FEW H7 H(C[6a]C[6a]2) +FEW H8 H(C[6a]C[6a]2) +FEW H9 H(CCHH) +FEW H10 H(CCHH) +FEW H11 H(CCHH) +FEW H12 H(CC[6a]CC) +FEW H13 H(CCHH) +FEW H14 H(CCHH) +FEW H15 H(CCHH) +FEW H16 H(C[6a]C[6a]2) +FEW H17 H(C[6a]C[6a]2) +FEW H18 H(C[6a]C[6a]2) +FEW H19 H(CC[6a]N[6]H) +FEW H20 H(CC[6a]N[6]H) +FEW H21 H(C[6]C[6]N[6]H) +FEW H22 H(C[6]C[6]N[6]H) +FEW H23 H(CN[6]HH) +FEW H24 H(CN[6]HH) +FEW H25 H(CN[6]HH) +FEW H26 H(C[6a]C[6a]2) +FEW H27 H(C[5a]C[5a]N[5a]) +FEW H28 H(C[6]C[5a,6]N[6]) +FEW H29 H(C[6]C[6]N[6]) +FEW H30 H(C[6]N[5a,6]C[6]) +FEW H31 H(NC[6a]C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FEW C17 C16 SINGLE n 1.509 0.0100 1.509 0.0100 -FEW C16 N15 SINGLE n 1.463 0.0100 1.463 0.0100 -FEW C14 N15 SINGLE n 1.465 0.0100 1.465 0.0100 -FEW C13 C14 SINGLE n 1.509 0.0100 1.509 0.0100 -FEW C17 N18 SINGLE n 1.457 0.0100 1.457 0.0100 -FEW C21 N15 SINGLE n 1.463 0.0100 1.463 0.0100 -FEW C13 C22 DOUBLE y 1.390 0.0100 1.390 0.0100 -FEW C13 C12 SINGLE y 1.385 0.0106 1.385 0.0106 -FEW C19 N18 SINGLE n 1.462 0.0100 1.462 0.0100 -FEW C20 N18 SINGLE n 1.457 0.0100 1.457 0.0100 -FEW C22 C23 SINGLE y 1.385 0.0100 1.385 0.0100 -FEW C11 C12 DOUBLE y 1.392 0.0100 1.392 0.0100 -FEW C20 C21 SINGLE n 1.509 0.0100 1.509 0.0100 -FEW C24 F27 SINGLE n 1.329 0.0183 1.329 0.0183 -FEW C24 C23 SINGLE n 1.496 0.0100 1.496 0.0100 -FEW C28 C23 DOUBLE y 1.388 0.0100 1.388 0.0100 -FEW C28 C11 SINGLE y 1.392 0.0100 1.392 0.0100 -FEW C11 N10 SINGLE n 1.414 0.0100 1.414 0.0100 -FEW C24 F25 SINGLE n 1.329 0.0183 1.329 0.0183 -FEW C24 F26 SINGLE n 1.329 0.0183 1.329 0.0183 -FEW C08 N10 SINGLE n 1.351 0.0126 1.351 0.0126 -FEW C05 C06 SINGLE y 1.383 0.0100 1.383 0.0100 -FEW C06 C07 DOUBLE y 1.389 0.0100 1.389 0.0100 -FEW C04 C05 DOUBLE y 1.393 0.0100 1.393 0.0100 -FEW C07 C08 SINGLE n 1.496 0.0100 1.496 0.0100 -FEW C08 O09 DOUBLE n 1.226 0.0100 1.226 0.0100 -FEW C02 C03 SINGLE n 1.527 0.0115 1.527 0.0115 -FEW C07 C29 SINGLE y 1.388 0.0100 1.388 0.0100 -FEW C02 C04 SINGLE n 1.519 0.0100 1.519 0.0100 -FEW C04 C30 SINGLE y 1.407 0.0100 1.407 0.0100 -FEW C29 C30 DOUBLE y 1.390 0.0116 1.390 0.0116 -FEW C01 C02 SINGLE n 1.527 0.0115 1.527 0.0115 -FEW C30 C31 SINGLE n 1.437 0.0100 1.437 0.0100 -FEW C31 C32 TRIPLE n 1.196 0.0144 1.196 0.0144 -FEW C32 C33 SINGLE n 1.421 0.0102 1.421 0.0102 -FEW C33 C34 DOUBLE y 1.371 0.0200 1.371 0.0200 -FEW C33 N41 SINGLE y 1.380 0.0146 1.380 0.0146 -FEW C34 N35 SINGLE y 1.372 0.0125 1.372 0.0125 -FEW C40 N41 SINGLE y 1.376 0.0104 1.376 0.0104 -FEW C36 N41 SINGLE y 1.389 0.0100 1.389 0.0100 -FEW C36 N35 DOUBLE y 1.330 0.0100 1.330 0.0100 -FEW C39 C40 DOUBLE y 1.353 0.0187 1.353 0.0187 -FEW C36 C37 SINGLE y 1.409 0.0100 1.409 0.0100 -FEW C39 N38 SINGLE y 1.334 0.0126 1.334 0.0126 -FEW C37 N38 DOUBLE y 1.330 0.0162 1.330 0.0162 -FEW C17 H1 SINGLE n 1.089 0.0100 0.978 0.0109 -FEW C17 H2 SINGLE n 1.089 0.0100 0.978 0.0109 -FEW C20 H3 SINGLE n 1.089 0.0100 0.978 0.0109 -FEW C20 H4 SINGLE n 1.089 0.0100 0.978 0.0109 -FEW C21 H5 SINGLE n 1.089 0.0100 0.978 0.0109 -FEW C21 H6 SINGLE n 1.089 0.0100 0.978 0.0109 -FEW C22 H7 SINGLE n 1.082 0.0130 0.941 0.0156 -FEW C28 H8 SINGLE n 1.082 0.0130 0.942 0.0139 -FEW C01 H9 SINGLE n 1.089 0.0100 0.973 0.0141 -FEW C01 H10 SINGLE n 1.089 0.0100 0.973 0.0141 -FEW C01 H11 SINGLE n 1.089 0.0100 0.973 0.0141 -FEW C02 H12 SINGLE n 1.089 0.0100 0.994 0.0142 -FEW C03 H13 SINGLE n 1.089 0.0100 0.973 0.0141 -FEW C03 H14 SINGLE n 1.089 0.0100 0.973 0.0141 -FEW C03 H15 SINGLE n 1.089 0.0100 0.973 0.0141 -FEW C05 H16 SINGLE n 1.082 0.0130 0.943 0.0173 -FEW C06 H17 SINGLE n 1.082 0.0130 0.941 0.0168 -FEW C12 H18 SINGLE n 1.082 0.0130 0.942 0.0139 -FEW C14 H19 SINGLE n 1.089 0.0100 0.982 0.0103 -FEW C14 H20 SINGLE n 1.089 0.0100 0.982 0.0103 -FEW C16 H21 SINGLE n 1.089 0.0100 0.978 0.0109 -FEW C16 H22 SINGLE n 1.089 0.0100 0.978 0.0109 -FEW C19 H23 SINGLE n 1.089 0.0100 0.975 0.0100 -FEW C19 H24 SINGLE n 1.089 0.0100 0.975 0.0100 -FEW C19 H25 SINGLE n 1.089 0.0100 0.975 0.0100 -FEW C29 H26 SINGLE n 1.082 0.0130 0.948 0.0147 -FEW C34 H27 SINGLE n 1.082 0.0130 0.943 0.0179 -FEW C37 H28 SINGLE n 1.082 0.0130 0.948 0.0200 -FEW C39 H29 SINGLE n 1.082 0.0130 0.940 0.0115 -FEW C40 H30 SINGLE n 1.082 0.0130 0.941 0.0116 -FEW N10 H31 SINGLE n 1.016 0.0100 0.876 0.0200 +FEW C17 C16 SINGLE n 1.509 0.0132 1.509 0.0132 +FEW C16 N15 SINGLE n 1.464 0.0100 1.464 0.0100 +FEW C14 N15 SINGLE n 1.469 0.0100 1.469 0.0100 +FEW C13 C14 SINGLE n 1.506 0.0100 1.506 0.0100 +FEW C17 N18 SINGLE n 1.457 0.0200 1.457 0.0200 +FEW C21 N15 SINGLE n 1.464 0.0100 1.464 0.0100 +FEW C13 C22 DOUBLE y 1.390 0.0100 1.390 0.0100 +FEW C13 C12 SINGLE y 1.390 0.0100 1.390 0.0100 +FEW C19 N18 SINGLE n 1.465 0.0124 1.465 0.0124 +FEW C20 N18 SINGLE n 1.457 0.0200 1.457 0.0200 +FEW C22 C23 SINGLE y 1.385 0.0100 1.385 0.0100 +FEW C11 C12 DOUBLE y 1.392 0.0100 1.392 0.0100 +FEW C20 C21 SINGLE n 1.509 0.0132 1.509 0.0132 +FEW C24 F27 SINGLE n 1.323 0.0200 1.323 0.0200 +FEW C24 C23 SINGLE n 1.497 0.0100 1.497 0.0100 +FEW C28 C23 DOUBLE y 1.388 0.0100 1.388 0.0100 +FEW C28 C11 SINGLE y 1.392 0.0100 1.392 0.0100 +FEW C11 N10 SINGLE n 1.417 0.0100 1.417 0.0100 +FEW C24 F25 SINGLE n 1.323 0.0200 1.323 0.0200 +FEW C24 F26 SINGLE n 1.323 0.0200 1.323 0.0200 +FEW C08 N10 SINGLE n 1.353 0.0118 1.353 0.0118 +FEW C05 C06 SINGLE y 1.383 0.0103 1.383 0.0103 +FEW C06 C07 DOUBLE y 1.389 0.0100 1.389 0.0100 +FEW C04 C05 DOUBLE y 1.391 0.0139 1.391 0.0139 +FEW C07 C08 SINGLE n 1.497 0.0100 1.497 0.0100 +FEW C08 O09 DOUBLE n 1.226 0.0100 1.226 0.0100 +FEW C02 C03 SINGLE n 1.526 0.0144 1.526 0.0144 +FEW C07 C29 SINGLE y 1.390 0.0100 1.390 0.0100 +FEW C02 C04 SINGLE n 1.519 0.0108 1.519 0.0108 +FEW C04 C30 SINGLE y 1.405 0.0103 1.405 0.0103 +FEW C29 C30 DOUBLE y 1.391 0.0135 1.391 0.0135 +FEW C01 C02 SINGLE n 1.526 0.0144 1.526 0.0144 +FEW C30 C31 SINGLE n 1.435 0.0100 1.435 0.0100 +FEW C31 C32 TRIPLE n 1.198 0.0106 1.198 0.0106 +FEW C32 C33 SINGLE n 1.423 0.0112 1.423 0.0112 +FEW C33 C34 DOUBLE y 1.361 0.0187 1.361 0.0187 +FEW C33 N41 SINGLE y 1.383 0.0150 1.383 0.0150 +FEW C34 N35 SINGLE y 1.333 0.0200 1.333 0.0200 +FEW C40 N41 SINGLE n 1.384 0.0183 1.384 0.0183 +FEW C36 N41 SINGLE y 1.398 0.0127 1.398 0.0127 +FEW C36 N35 DOUBLE y 1.372 0.0200 1.372 0.0200 +FEW C39 C40 DOUBLE n 1.370 0.0200 1.370 0.0200 +FEW C36 C37 SINGLE n 1.382 0.0200 1.382 0.0200 +FEW C39 N38 SINGLE n 1.332 0.0167 1.332 0.0167 +FEW C37 N38 DOUBLE n 1.332 0.0166 1.332 0.0166 +FEW C17 H1 SINGLE n 1.092 0.0100 0.975 0.0100 +FEW C17 H2 SINGLE n 1.092 0.0100 0.975 0.0100 +FEW C20 H3 SINGLE n 1.092 0.0100 0.975 0.0100 +FEW C20 H4 SINGLE n 1.092 0.0100 0.975 0.0100 +FEW C21 H5 SINGLE n 1.092 0.0100 0.975 0.0100 +FEW C21 H6 SINGLE n 1.092 0.0100 0.975 0.0100 +FEW C22 H7 SINGLE n 1.085 0.0150 0.947 0.0147 +FEW C28 H8 SINGLE n 1.085 0.0150 0.941 0.0133 +FEW C01 H9 SINGLE n 1.092 0.0100 0.972 0.0148 +FEW C01 H10 SINGLE n 1.092 0.0100 0.972 0.0148 +FEW C01 H11 SINGLE n 1.092 0.0100 0.972 0.0148 +FEW C02 H12 SINGLE n 1.092 0.0100 0.993 0.0145 +FEW C03 H13 SINGLE n 1.092 0.0100 0.972 0.0148 +FEW C03 H14 SINGLE n 1.092 0.0100 0.972 0.0148 +FEW C03 H15 SINGLE n 1.092 0.0100 0.972 0.0148 +FEW C05 H16 SINGLE n 1.085 0.0150 0.944 0.0143 +FEW C06 H17 SINGLE n 1.085 0.0150 0.942 0.0169 +FEW C12 H18 SINGLE n 1.085 0.0150 0.941 0.0133 +FEW C14 H19 SINGLE n 1.092 0.0100 0.982 0.0141 +FEW C14 H20 SINGLE n 1.092 0.0100 0.982 0.0141 +FEW C16 H21 SINGLE n 1.092 0.0100 0.975 0.0100 +FEW C16 H22 SINGLE n 1.092 0.0100 0.975 0.0100 +FEW C19 H23 SINGLE n 1.092 0.0100 0.980 0.0200 +FEW C19 H24 SINGLE n 1.092 0.0100 0.980 0.0200 +FEW C19 H25 SINGLE n 1.092 0.0100 0.980 0.0200 +FEW C29 H26 SINGLE n 1.085 0.0150 0.947 0.0149 +FEW C34 H27 SINGLE n 1.085 0.0150 0.946 0.0200 +FEW C37 H28 SINGLE n 1.085 0.0150 0.940 0.0115 +FEW C39 H29 SINGLE n 1.085 0.0150 0.941 0.0177 +FEW C40 H30 SINGLE n 1.085 0.0150 0.948 0.0200 +FEW N10 H31 SINGLE n 1.013 0.0120 0.873 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -186,139 +264,140 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FEW C14 C13 C22 120.554 1.50 -FEW C14 C13 C12 120.984 1.50 -FEW C22 C13 C12 118.462 1.50 -FEW C16 C17 N18 110.810 1.50 -FEW C16 C17 H1 109.532 1.50 -FEW C16 C17 H2 109.532 1.50 -FEW N18 C17 H1 109.480 1.50 -FEW N18 C17 H2 109.480 1.50 -FEW H1 C17 H2 108.187 1.50 -FEW N18 C20 C21 110.810 1.50 -FEW N18 C20 H3 109.480 1.50 -FEW N18 C20 H4 109.480 1.50 -FEW C21 C20 H3 109.532 1.50 -FEW C21 C20 H4 109.532 1.50 -FEW H3 C20 H4 108.187 1.50 -FEW N15 C21 C20 110.702 1.50 -FEW N15 C21 H5 109.507 1.50 -FEW N15 C21 H6 109.507 1.50 -FEW C20 C21 H5 109.532 1.50 -FEW C20 C21 H6 109.532 1.50 -FEW H5 C21 H6 108.187 1.50 -FEW C13 C22 C23 121.639 1.50 -FEW C13 C22 H7 118.576 1.50 -FEW C23 C22 H7 119.785 1.50 -FEW F27 C24 C23 112.813 1.50 -FEW F27 C24 F25 105.974 1.50 -FEW F27 C24 F26 105.974 1.50 -FEW C23 C24 F25 112.813 1.50 -FEW C23 C24 F26 112.813 1.50 -FEW F25 C24 F26 105.974 1.50 -FEW C23 C28 C11 119.402 1.50 -FEW C23 C28 H8 120.477 1.50 -FEW C11 C28 H8 120.121 1.50 -FEW C02 C01 H9 109.530 1.50 -FEW C02 C01 H10 109.530 1.50 -FEW C02 C01 H11 109.530 1.50 -FEW H9 C01 H10 109.411 1.50 -FEW H9 C01 H11 109.411 1.50 -FEW H10 C01 H11 109.411 1.50 -FEW C03 C02 C04 111.803 1.50 -FEW C03 C02 C01 110.194 1.50 -FEW C03 C02 H12 107.649 1.50 -FEW C04 C02 C01 111.803 1.50 -FEW C04 C02 H12 107.519 1.50 -FEW C01 C02 H12 107.649 1.50 -FEW C02 C03 H13 109.530 1.50 -FEW C02 C03 H14 109.530 1.50 -FEW C02 C03 H15 109.530 1.50 -FEW H13 C03 H14 109.411 1.50 -FEW H13 C03 H15 109.411 1.50 -FEW H14 C03 H15 109.411 1.50 -FEW C05 C04 C02 119.866 1.50 -FEW C05 C04 C30 118.680 1.50 -FEW C02 C04 C30 121.454 1.50 -FEW C06 C05 C04 121.035 1.50 -FEW C06 C05 H16 119.711 1.50 -FEW C04 C05 H16 119.254 1.50 -FEW C05 C06 C07 120.629 1.50 -FEW C05 C06 H17 119.589 1.50 -FEW C07 C06 H17 119.783 1.50 -FEW C06 C07 C08 120.150 2.90 -FEW C06 C07 C29 119.512 1.50 -FEW C08 C07 C29 120.338 2.69 -FEW N10 C08 C07 115.948 1.50 -FEW N10 C08 O09 123.137 1.50 -FEW C07 C08 O09 120.916 1.50 -FEW C12 C11 C28 119.083 1.50 -FEW C12 C11 N10 120.459 2.89 -FEW C28 C11 N10 120.459 2.89 -FEW C13 C12 C11 120.364 1.50 -FEW C13 C12 H18 119.572 1.50 -FEW C11 C12 H18 120.063 1.50 -FEW N15 C14 C13 113.287 1.50 -FEW N15 C14 H19 108.958 1.50 -FEW N15 C14 H20 108.958 1.50 -FEW C13 C14 H19 109.108 1.50 -FEW C13 C14 H20 109.108 1.50 -FEW H19 C14 H20 107.841 1.50 -FEW C17 C16 N15 110.702 1.50 -FEW C17 C16 H21 109.532 1.50 -FEW C17 C16 H22 109.532 1.50 -FEW N15 C16 H21 109.507 1.50 -FEW N15 C16 H22 109.507 1.50 -FEW H21 C16 H22 108.187 1.50 -FEW N18 C19 H23 109.526 1.50 -FEW N18 C19 H24 109.526 1.50 -FEW N18 C19 H25 109.526 1.50 -FEW H23 C19 H24 109.428 1.50 -FEW H23 C19 H25 109.428 1.50 -FEW H24 C19 H25 109.428 1.50 -FEW C22 C23 C24 119.784 1.50 -FEW C22 C23 C28 121.050 1.50 -FEW C24 C23 C28 119.166 1.50 -FEW C07 C29 C30 120.194 1.50 -FEW C07 C29 H26 120.279 1.50 -FEW C30 C29 H26 119.527 1.50 -FEW C04 C30 C29 119.950 1.50 -FEW C04 C30 C31 119.817 2.09 -FEW C29 C30 C31 120.233 1.50 -FEW C30 C31 C32 176.888 1.50 -FEW C31 C32 C33 177.524 1.50 -FEW C32 C33 C34 128.434 2.48 -FEW C32 C33 N41 123.922 1.50 -FEW C34 C33 N41 107.643 1.50 -FEW C33 C34 N35 109.423 1.50 -FEW C33 C34 H27 126.563 2.15 -FEW N35 C34 H27 124.014 1.50 -FEW N41 C36 N35 110.419 1.50 -FEW N41 C36 C37 119.409 1.51 -FEW N35 C36 C37 130.172 1.89 -FEW C36 C37 N38 120.516 1.68 -FEW C36 C37 H28 119.974 1.50 -FEW N38 C37 H28 119.510 1.50 -FEW C40 C39 N38 121.625 1.50 -FEW C40 C39 H29 119.357 1.50 -FEW N38 C39 H29 119.019 1.50 -FEW N41 C40 C39 119.237 2.13 -FEW N41 C40 H30 120.210 1.50 -FEW C39 C40 H30 120.553 1.50 -FEW C11 N10 C08 126.750 1.50 -FEW C11 N10 H31 116.164 1.66 -FEW C08 N10 H31 117.086 2.38 -FEW C16 N15 C14 111.092 1.50 -FEW C16 N15 C21 109.260 1.50 -FEW C14 N15 C21 111.092 1.50 -FEW C17 N18 C19 110.746 1.50 -FEW C17 N18 C20 109.130 1.50 -FEW C19 N18 C20 110.746 1.50 -FEW C34 N35 C36 105.572 1.50 -FEW C39 N38 C37 117.976 1.50 -FEW C33 N41 C40 131.820 1.50 -FEW C33 N41 C36 106.943 1.50 -FEW C40 N41 C36 121.238 1.50 +FEW C14 C13 C22 120.923 2.56 +FEW C14 C13 C12 120.617 1.50 +FEW C22 C13 C12 118.460 1.50 +FEW C16 C17 N18 110.944 1.50 +FEW C16 C17 H1 109.518 1.50 +FEW C16 C17 H2 109.518 1.50 +FEW N18 C17 H1 109.438 1.50 +FEW N18 C17 H2 109.438 1.50 +FEW H1 C17 H2 108.210 1.50 +FEW N18 C20 C21 110.944 1.50 +FEW N18 C20 H3 109.438 1.50 +FEW N18 C20 H4 109.438 1.50 +FEW C21 C20 H3 109.518 1.50 +FEW C21 C20 H4 109.518 1.50 +FEW H3 C20 H4 108.210 1.50 +FEW N15 C21 C20 110.540 1.50 +FEW N15 C21 H5 109.495 1.50 +FEW N15 C21 H6 109.495 1.50 +FEW C20 C21 H5 109.518 1.50 +FEW C20 C21 H6 109.518 1.50 +FEW H5 C21 H6 108.210 1.50 +FEW C13 C22 C23 121.451 1.54 +FEW C13 C22 H7 118.716 1.50 +FEW C23 C22 H7 119.833 1.50 +FEW F27 C24 C23 112.985 1.80 +FEW F27 C24 F25 105.767 3.00 +FEW F27 C24 F26 105.767 3.00 +FEW C23 C24 F25 112.985 1.80 +FEW C23 C24 F26 112.985 1.80 +FEW F25 C24 F26 105.767 3.00 +FEW C23 C28 C11 119.511 1.50 +FEW C23 C28 H8 120.419 1.50 +FEW C11 C28 H8 120.071 1.50 +FEW C02 C01 H9 109.530 1.50 +FEW C02 C01 H10 109.530 1.50 +FEW C02 C01 H11 109.530 1.50 +FEW H9 C01 H10 109.394 1.50 +FEW H9 C01 H11 109.394 1.50 +FEW H10 C01 H11 109.394 1.50 +FEW C03 C02 C04 111.817 1.83 +FEW C03 C02 C01 110.205 1.68 +FEW C03 C02 H12 107.636 1.50 +FEW C04 C02 C01 111.817 1.83 +FEW C04 C02 H12 108.000 1.97 +FEW C01 C02 H12 107.636 1.50 +FEW C02 C03 H13 109.530 1.50 +FEW C02 C03 H14 109.530 1.50 +FEW C02 C03 H15 109.530 1.50 +FEW H13 C03 H14 109.394 1.50 +FEW H13 C03 H15 109.394 1.50 +FEW H14 C03 H15 109.394 1.50 +FEW C05 C04 C02 119.961 3.00 +FEW C05 C04 C30 118.262 1.50 +FEW C02 C04 C30 121.777 1.50 +FEW C06 C05 C04 120.962 1.50 +FEW C06 C05 H16 119.663 1.50 +FEW C04 C05 H16 119.375 2.18 +FEW C05 C06 C07 120.563 1.50 +FEW C05 C06 H17 119.626 1.50 +FEW C07 C06 H17 119.811 1.50 +FEW C06 C07 C08 120.046 3.00 +FEW C06 C07 C29 119.436 1.50 +FEW C08 C07 C29 120.518 3.00 +FEW N10 C08 C07 115.847 1.50 +FEW N10 C08 O09 123.159 1.50 +FEW C07 C08 O09 120.994 1.50 +FEW C12 C11 C28 119.244 1.50 +FEW C12 C11 N10 120.378 3.00 +FEW C28 C11 N10 120.378 3.00 +FEW C13 C12 C11 120.180 1.50 +FEW C13 C12 H18 120.439 1.50 +FEW C11 C12 H18 119.381 1.50 +FEW N15 C14 C13 113.381 1.82 +FEW N15 C14 H19 108.907 1.50 +FEW N15 C14 H20 108.907 1.50 +FEW C13 C14 H19 109.210 1.50 +FEW C13 C14 H20 109.210 1.50 +FEW H19 C14 H20 107.874 3.00 +FEW C17 C16 N15 110.540 1.50 +FEW C17 C16 H21 109.518 1.50 +FEW C17 C16 H22 109.518 1.50 +FEW N15 C16 H21 109.495 1.50 +FEW N15 C16 H22 109.495 1.50 +FEW H21 C16 H22 108.210 1.50 +FEW N18 C19 H23 109.514 1.50 +FEW N18 C19 H24 109.514 1.50 +FEW N18 C19 H25 109.514 1.50 +FEW H23 C19 H24 109.444 1.72 +FEW H23 C19 H25 109.444 1.72 +FEW H24 C19 H25 109.444 1.72 +FEW C22 C23 C24 119.708 1.50 +FEW C22 C23 C28 121.154 1.50 +FEW C24 C23 C28 119.142 1.50 +FEW C07 C29 C30 120.560 1.50 +FEW C07 C29 H26 120.010 1.50 +FEW C30 C29 H26 119.431 1.50 +FEW C04 C30 C29 120.217 1.50 +FEW C04 C30 C31 119.734 2.45 +FEW C29 C30 C31 120.049 1.67 +FEW C30 C31 C32 180.000 3.00 +FEW C31 C32 C33 180.000 3.00 +FEW C32 C33 C34 127.536 3.00 +FEW C32 C33 N41 124.524 1.79 +FEW C34 C33 N41 107.941 2.19 +FEW C33 C34 N35 109.554 3.00 +FEW C33 C34 H27 125.757 3.00 +FEW N35 C34 H27 124.689 1.50 +FEW N41 C36 N35 109.614 1.55 +FEW N41 C36 C37 120.197 1.50 +FEW N35 C36 C37 130.190 1.50 +FEW C36 C37 N38 118.198 3.00 +FEW C36 C37 H28 121.622 3.00 +FEW N38 C37 H28 120.181 1.50 +FEW C40 C39 N38 121.521 2.31 +FEW C40 C39 H29 119.479 3.00 +FEW N38 C39 H29 119.000 1.50 +FEW N41 C40 C39 119.908 3.00 +FEW N41 C40 H30 119.791 3.00 +FEW C39 C40 H30 120.301 3.00 +FEW C11 N10 C08 126.678 2.34 +FEW C11 N10 H31 116.264 3.00 +FEW C08 N10 H31 117.058 3.00 +FEW C16 N15 C14 111.070 1.50 +FEW C16 N15 C21 109.085 1.50 +FEW C14 N15 C21 111.070 1.50 +FEW C17 N18 C19 110.681 1.50 +FEW C17 N18 C20 109.327 1.83 +FEW C19 N18 C20 110.681 1.50 +FEW C34 N35 C36 105.302 1.70 +FEW C39 N38 C37 118.709 3.00 +FEW C33 N41 C40 130.943 3.00 +FEW C33 N41 C36 107.589 2.73 +FEW C40 N41 C36 121.468 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -329,47 +408,45 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FEW const_66 C11 C12 C13 C14 180.000 10.0 2 -FEW sp2_sp3_2 C22 C13 C14 N15 -90.000 10.0 6 -FEW const_23 C14 C13 C22 C23 180.000 10.0 2 -FEW const_sp2_sp2_3 C02 C04 C05 C06 180.000 5.0 2 -FEW const_72 C02 C04 C30 C31 0.000 10.0 2 -FEW const_sp2_sp2_5 C04 C05 C06 C07 0.000 5.0 2 -FEW const_10 C05 C06 C07 C08 180.000 10.0 2 -FEW sp2_sp2_9 C06 C07 C08 N10 180.000 5.0 2 -FEW const_15 C08 C07 C29 C30 180.000 10.0 2 -FEW sp2_sp2_7 O09 C08 N10 C11 0.000 5.0 2 -FEW const_39 N10 C11 C12 C13 180.000 10.0 2 -FEW sp2_sp2_1 C12 C11 N10 C08 180.000 5.0 2 -FEW sp3_sp3_38 C13 C14 N15 C16 -60.000 10.0 3 -FEW sp3_sp3_11 C17 C16 N15 C14 60.000 10.0 3 -FEW sp3_sp3_50 H23 C19 N18 C17 -60.000 10.0 3 -FEW sp3_sp3_1 N15 C16 C17 N18 60.000 10.0 3 -FEW sp3_sp3_44 C16 C17 N18 C19 -60.000 10.0 3 -FEW const_18 C07 C29 C30 C31 180.000 10.0 2 -FEW other_tor_1 C32 C31 C30 C04 90.000 10.0 1 -FEW other_tor_3 C30 C31 C32 C33 180.000 10.0 1 -FEW other_tor_4 C31 C32 C33 C34 90.000 10.0 1 -FEW const_43 C32 C33 C34 N35 180.000 10.0 2 -FEW const_76 C32 C33 N41 C40 0.000 10.0 2 -FEW const_45 C33 C34 N35 C36 0.000 10.0 2 -FEW const_77 N41 C36 C37 N38 0.000 10.0 2 -FEW const_47 N41 C36 N35 C34 0.000 10.0 2 -FEW const_49 N35 C36 N41 C33 0.000 10.0 2 -FEW const_63 C36 C37 N38 C39 0.000 10.0 2 -FEW const_57 N38 C39 C40 N41 0.000 10.0 2 -FEW const_61 C40 C39 N38 C37 0.000 10.0 2 -FEW sp3_sp3_22 N18 C20 C21 N15 -60.000 10.0 3 -FEW sp3_sp3_32 C21 C20 N18 C19 180.000 10.0 3 -FEW const_54 C39 C40 N41 C33 180.000 10.0 2 -FEW sp3_sp3_17 C20 C21 N15 C14 180.000 10.0 3 -FEW const_26 C13 C22 C23 C24 180.000 10.0 2 -FEW sp2_sp3_7 C22 C23 C24 F27 150.000 10.0 6 -FEW const_35 N10 C11 C28 C23 180.000 10.0 2 -FEW const_31 C24 C23 C28 C11 180.000 10.0 2 -FEW sp3_sp3_64 H9 C01 C02 C03 180.000 10.0 3 -FEW sp2_sp3_14 C05 C04 C02 C03 -90.000 10.0 6 -FEW sp3_sp3_58 C01 C02 C03 H13 60.000 10.0 3 +FEW const_0 C11 C12 C13 C14 180.000 0.0 1 +FEW sp2_sp3_1 C22 C13 C14 N15 -90.000 20.0 6 +FEW const_1 C14 C13 C22 C23 180.000 0.0 1 +FEW const_2 C02 C04 C05 C06 180.000 0.0 1 +FEW const_3 C02 C04 C30 C31 0.000 0.0 1 +FEW const_4 C04 C05 C06 C07 0.000 0.0 1 +FEW const_5 C05 C06 C07 C08 180.000 0.0 1 +FEW sp2_sp2_1 C06 C07 C08 N10 180.000 5.0 2 +FEW const_6 C08 C07 C29 C30 180.000 0.0 1 +FEW sp2_sp2_2 O09 C08 N10 C11 0.000 5.0 2 +FEW const_7 N10 C11 C12 C13 180.000 0.0 1 +FEW sp2_sp2_3 C12 C11 N10 C08 180.000 5.0 2 +FEW sp3_sp3_1 C13 C14 N15 C16 -60.000 10.0 3 +FEW sp3_sp3_2 C17 C16 N15 C14 60.000 10.0 3 +FEW sp3_sp3_3 H23 C19 N18 C17 -60.000 10.0 3 +FEW sp3_sp3_4 N15 C16 C17 N18 60.000 10.0 3 +FEW sp3_sp3_5 C16 C17 N18 C19 -60.000 10.0 3 +FEW const_8 C07 C29 C30 C31 180.000 0.0 1 +FEW const_9 C32 C33 C34 N35 180.000 0.0 1 +FEW const_10 C32 C33 N41 C40 0.000 0.0 1 +FEW const_11 C33 C34 N35 C36 0.000 0.0 1 +FEW sp2_sp2_4 N41 C36 C37 N38 0.000 5.0 1 +FEW const_12 N41 C36 N35 C34 0.000 0.0 1 +FEW const_13 N35 C36 N41 C33 0.000 0.0 1 +FEW sp2_sp2_5 C36 C37 N38 C39 0.000 5.0 1 +FEW sp2_sp2_6 N38 C39 C40 N41 0.000 5.0 1 +FEW sp2_sp2_7 C40 C39 N38 C37 0.000 5.0 1 +FEW sp3_sp3_6 N18 C20 C21 N15 -60.000 10.0 3 +FEW sp3_sp3_7 C21 C20 N18 C19 180.000 10.0 3 +FEW sp2_sp2_8 C39 C40 N41 C33 180.000 5.0 1 +FEW sp3_sp3_8 C20 C21 N15 C14 180.000 10.0 3 +FEW const_14 C13 C22 C23 C24 180.000 0.0 1 +FEW sp2_sp3_2 C22 C23 C24 F27 150.000 20.0 6 +FEW const_15 N10 C11 C28 C23 180.000 0.0 1 +FEW const_16 C24 C23 C28 C11 180.000 0.0 1 +FEW sp3_sp3_9 H9 C01 C02 C03 180.000 10.0 3 +FEW sp2_sp3_3 C05 C04 C02 C03 -90.000 20.0 6 +FEW sp3_sp3_10 C01 C02 C03 H13 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -378,79 +455,124 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -FEW chir_1 C24 F27 F25 F26 both -FEW chir_2 C02 C04 C03 C01 both -FEW chir_3 N15 C16 C21 C14 both -FEW chir_4 N18 C17 C20 C19 both +FEW chir_1 C24 F27 F25 F26 both +FEW chir_2 C02 C04 C03 C01 both +FEW chir_3 N15 C16 C21 C14 both +FEW chir_4 N18 C17 C20 C19 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FEW plan-1 C32 0.020 -FEW plan-1 C33 0.020 -FEW plan-1 C34 0.020 -FEW plan-1 C36 0.020 -FEW plan-1 C37 0.020 -FEW plan-1 C39 0.020 -FEW plan-1 C40 0.020 -FEW plan-1 H27 0.020 -FEW plan-1 H28 0.020 -FEW plan-1 H29 0.020 -FEW plan-1 H30 0.020 -FEW plan-1 N35 0.020 -FEW plan-1 N38 0.020 -FEW plan-1 N41 0.020 -FEW plan-2 C11 0.020 -FEW plan-2 C12 0.020 -FEW plan-2 C13 0.020 -FEW plan-2 C14 0.020 -FEW plan-2 C22 0.020 -FEW plan-2 C23 0.020 -FEW plan-2 C24 0.020 -FEW plan-2 C28 0.020 -FEW plan-2 H18 0.020 -FEW plan-2 H7 0.020 -FEW plan-2 H8 0.020 -FEW plan-2 N10 0.020 -FEW plan-3 C02 0.020 -FEW plan-3 C04 0.020 -FEW plan-3 C05 0.020 -FEW plan-3 C06 0.020 -FEW plan-3 C07 0.020 -FEW plan-3 C08 0.020 -FEW plan-3 C29 0.020 -FEW plan-3 C30 0.020 -FEW plan-3 C31 0.020 -FEW plan-3 H16 0.020 -FEW plan-3 H17 0.020 -FEW plan-3 H26 0.020 -FEW plan-4 C07 0.020 -FEW plan-4 C08 0.020 -FEW plan-4 N10 0.020 -FEW plan-4 O09 0.020 -FEW plan-5 C08 0.020 -FEW plan-5 C11 0.020 -FEW plan-5 H31 0.020 -FEW plan-5 N10 0.020 +FEW plan-1 C11 0.020 +FEW plan-1 C12 0.020 +FEW plan-1 C13 0.020 +FEW plan-1 C14 0.020 +FEW plan-1 C22 0.020 +FEW plan-1 C23 0.020 +FEW plan-1 C24 0.020 +FEW plan-1 C28 0.020 +FEW plan-1 H18 0.020 +FEW plan-1 H7 0.020 +FEW plan-1 H8 0.020 +FEW plan-1 N10 0.020 +FEW plan-2 C02 0.020 +FEW plan-2 C04 0.020 +FEW plan-2 C05 0.020 +FEW plan-2 C06 0.020 +FEW plan-2 C07 0.020 +FEW plan-2 C08 0.020 +FEW plan-2 C29 0.020 +FEW plan-2 C30 0.020 +FEW plan-2 C31 0.020 +FEW plan-2 H16 0.020 +FEW plan-2 H17 0.020 +FEW plan-2 H26 0.020 +FEW plan-3 C32 0.020 +FEW plan-3 C33 0.020 +FEW plan-3 C34 0.020 +FEW plan-3 C36 0.020 +FEW plan-3 C37 0.020 +FEW plan-3 C40 0.020 +FEW plan-3 H27 0.020 +FEW plan-3 N35 0.020 +FEW plan-3 N41 0.020 +FEW plan-4 C07 0.020 +FEW plan-4 C08 0.020 +FEW plan-4 N10 0.020 +FEW plan-4 O09 0.020 +FEW plan-5 C36 0.020 +FEW plan-5 C37 0.020 +FEW plan-5 H28 0.020 +FEW plan-5 N38 0.020 +FEW plan-6 C39 0.020 +FEW plan-6 C40 0.020 +FEW plan-6 H29 0.020 +FEW plan-6 N38 0.020 +FEW plan-7 C39 0.020 +FEW plan-7 C40 0.020 +FEW plan-7 H30 0.020 +FEW plan-7 N41 0.020 +FEW plan-8 C08 0.020 +FEW plan-8 C11 0.020 +FEW plan-8 H31 0.020 +FEW plan-8 N10 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FEW ring-1 C13 YES +FEW ring-1 C22 YES +FEW ring-1 C28 YES +FEW ring-1 C11 YES +FEW ring-1 C12 YES +FEW ring-1 C23 YES +FEW ring-2 C04 YES +FEW ring-2 C05 YES +FEW ring-2 C06 YES +FEW ring-2 C07 YES +FEW ring-2 C29 YES +FEW ring-2 C30 YES +FEW ring-3 C17 NO +FEW ring-3 C20 NO +FEW ring-3 C21 NO +FEW ring-3 C16 NO +FEW ring-3 N15 NO +FEW ring-3 N18 NO +FEW ring-4 C33 YES +FEW ring-4 C34 YES +FEW ring-4 C36 YES +FEW ring-4 N35 YES +FEW ring-4 N41 YES +FEW ring-5 C36 NO +FEW ring-5 C37 NO +FEW ring-5 C39 NO +FEW ring-5 C40 NO +FEW ring-5 N38 NO +FEW ring-5 N41 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -FEW InChI InChI 1.03 InChI=1S/C31H31F3N6O/c1-21(2)28-7-5-24(16-23(28)4-6-27-18-36-29-19-35-8-9-40(27)29)30(41)37-26-15-22(14-25(17-26)31(32,33)34)20-39-12-10-38(3)11-13-39/h5,7-9,14-19,21H,10-13,20H2,1-3H3,(H,37,41) -FEW InChIKey InChI 1.03 IUGBGEUCXVKGQK-UHFFFAOYSA-N -FEW SMILES_CANONICAL CACTVS 3.385 CC(C)c1ccc(cc1C#Cc2cnc3cnccn23)C(=O)Nc4cc(CN5CCN(C)CC5)cc(c4)C(F)(F)F -FEW SMILES CACTVS 3.385 CC(C)c1ccc(cc1C#Cc2cnc3cnccn23)C(=O)Nc4cc(CN5CCN(C)CC5)cc(c4)C(F)(F)F -FEW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC(C)c1ccc(cc1C#Cc2cnc3n2ccnc3)C(=O)Nc4cc(cc(c4)C(F)(F)F)CN5CCN(CC5)C -FEW SMILES "OpenEye OEToolkits" 2.0.6 CC(C)c1ccc(cc1C#Cc2cnc3n2ccnc3)C(=O)Nc4cc(cc(c4)C(F)(F)F)CN5CCN(CC5)C +FEW InChI InChI 1.03 "InChI=1S/C31H31F3N6O/c1-21(2)28-7-5-24(16-23(28)4-6-27-18-36-29-19-35-8-9-40(27)29)30(41)37-26-15-22(14-25(17-26)31(32,33)34)20-39-12-10-38(3)11-13-39/h5,7-9,14-19,21H,10-13,20H2,1-3H3,(H,37,41)" +FEW InChIKey InChI 1.03 IUGBGEUCXVKGQK-UHFFFAOYSA-N +FEW SMILES_CANONICAL CACTVS 3.385 "CC(C)c1ccc(cc1C#Cc2cnc3cnccn23)C(=O)Nc4cc(CN5CCN(C)CC5)cc(c4)C(F)(F)F" +FEW SMILES CACTVS 3.385 "CC(C)c1ccc(cc1C#Cc2cnc3cnccn23)C(=O)Nc4cc(CN5CCN(C)CC5)cc(c4)C(F)(F)F" +FEW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)c1ccc(cc1C#Cc2cnc3n2ccnc3)C(=O)Nc4cc(cc(c4)C(F)(F)F)CN5CCN(CC5)C" +FEW SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)c1ccc(cc1C#Cc2cnc3n2ccnc3)C(=O)Nc4cc(cc(c4)C(F)(F)F)CN5CCN(CC5)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FEW acedrg 243 "dictionary generator" -FEW acedrg_database 11 "data source" -FEW rdkit 2017.03.2 "Chemoinformatics tool" -FEW refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FEW acedrg 326 "dictionary generator" +FEW acedrg_database 12 "data source" +FEW rdkit 2023.03.3 "Chemoinformatics tool" +FEW servalcat 0.4.120 'optimization tool' diff --git a/f/FFR.cif b/f/FFR.cif index 8bfe8b375..7e4af2464 100644 --- a/f/FFR.cif +++ b/f/FFR.cif @@ -13,162 +13,235 @@ data_comp_FFR loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FFR N1 N NRD6 0 104.648 131.738 82.512 -FFR C15 C CR16 0 98.528 135.913 84.319 -FFR C17 C CH2 0 98.096 133.734 83.241 -FFR C21 C CR6 0 97.028 137.443 80.598 -FFR C24 C CR6 0 99.839 139.109 80.449 -FFR C26 C CR16 0 101.892 138.533 81.581 -FFR C28 C CR6 0 102.566 138.486 80.365 -FFR C1 C CSP 0 103.970 138.166 80.327 -FFR O01 O O 0 107.303 131.007 81.543 -FFR C02 C C 0 106.236 130.432 81.264 -FFR N2 N NSP 0 105.141 137.908 80.259 -FFR O03 O OC -1 106.010 129.789 80.223 -FFR C04 C CR6 0 105.129 130.523 82.265 -FFR C06 C CR56 0 103.653 131.825 83.410 -FFR C07 C CR56 0 103.098 130.755 84.091 -FFR C08 C CR16 0 103.602 129.485 83.831 -FFR C09 C CR16 0 104.623 129.368 82.913 -FFR N10 N NRD5 0 102.091 131.196 84.945 -FFR C11 C CR5 0 102.047 132.505 84.776 -FFR C12 C CH2 0 101.104 133.412 85.497 -FFR N13 N NT 0 100.121 134.046 84.603 -FFR C14 C CH2 0 99.638 135.332 85.131 -FFR C16 C CR6 0 97.927 135.215 83.332 -FFR C18 C CH2 0 98.992 133.148 84.318 -FFR C19 C CR6 0 97.103 135.897 82.299 -FFR N20 N NRD6 0 97.725 136.804 81.528 -FFR O22 O O2 0 97.651 138.358 79.814 -FFR C23 C CH2 0 98.376 139.444 80.452 -FFR C25 C CR16 0 100.554 138.839 81.617 -FFR C29 C CR16 0 101.873 138.752 79.180 -FFR C30 C CR6 0 100.531 139.055 79.252 -FFR C31 C CR16 0 95.664 137.205 80.375 -FFR C32 C CR16 0 95.038 136.280 81.161 -FFR C33 C CR16 0 95.752 135.609 82.141 -FFR N34 N NT 0 102.990 132.952 83.840 -FFR C35 C CH2 0 103.266 134.312 83.370 -FFR C36 C CH1 0 104.594 134.824 83.916 -FFR C37 C CH2 0 104.623 135.280 85.380 -FFR C38 C CH2 0 104.888 136.688 84.831 -FFR O39 O O2 0 104.848 136.193 83.464 -FFR F1 F F 0 99.862 139.311 78.102 -FFR H1 H H 0 98.233 136.799 84.500 -FFR H2 H H 0 98.463 133.515 82.375 -FFR H3 H H 0 97.226 133.317 83.297 -FFR H4 H H 0 102.351 138.356 82.383 -FFR H6 H H 0 103.259 128.726 84.267 -FFR H7 H H 0 104.980 128.517 82.721 -FFR H8 H H 0 101.632 134.119 85.957 -FFR H9 H H 0 100.622 132.890 86.195 -FFR H11 H H 0 100.381 135.974 85.153 -FFR H12 H H 0 99.322 135.207 86.053 -FFR H13 H H 0 99.327 132.281 84.023 -FFR H14 H H 0 98.474 133.010 85.133 -FFR H15 H H 0 98.224 140.276 79.962 -FFR H16 H H 0 98.063 139.569 81.371 -FFR H17 H H 0 100.107 138.868 82.447 -FFR H18 H H 0 102.315 138.725 78.339 -FFR H19 H H 0 95.188 137.666 79.707 -FFR H20 H H 0 94.133 136.104 81.037 -FFR H21 H H 0 95.334 134.968 82.692 -FFR H22 H H 0 102.545 134.909 83.651 -FFR H23 H H 0 103.294 134.312 82.391 -FFR H24 H H 0 105.336 134.200 83.697 -FFR H25 H H 0 103.771 135.199 85.861 -FFR H26 H H 0 105.364 134.921 85.915 -FFR H27 H H 0 105.764 137.047 85.091 -FFR H28 H H 0 104.170 137.326 85.036 +FFR N1 N1 N N20 0 104.464 130.171 82.929 +FFR C15 C1 C CR16 0 99.520 136.134 83.219 +FFR C17 C2 C CH2 0 98.692 133.817 82.762 +FFR C21 C3 C CR6 0 96.681 137.787 80.703 +FFR C24 C4 C CR6 0 98.436 140.220 81.566 +FFR C26 C5 C CR16 0 100.681 140.241 82.447 +FFR C28 C6 C CR6 0 101.173 140.643 81.212 +FFR C1 C7 C CSP 0 102.582 140.860 81.031 +FFR O01 O1 O O 0 106.185 128.791 81.377 +FFR C02 C8 C C 0 105.559 128.116 82.230 +FFR N2 N2 N NSP 0 103.703 141.033 80.887 +FFR O03 O2 O OC -1 105.697 126.878 82.382 +FFR C04 C9 C CR6 0 104.577 128.865 83.125 +FFR C06 C10 C CR56 0 103.602 130.835 83.710 +FFR C07 C11 C CR56 0 102.824 130.249 84.709 +FFR C08 C12 C CR16 0 102.948 128.882 84.908 +FFR C09 C13 C CR16 0 103.829 128.184 84.112 +FFR N10 N3 N N20 0 102.051 131.232 85.316 +FFR C11 C14 C CR5 0 102.353 132.360 84.714 +FFR C12 C15 C CH2 0 101.686 133.636 85.120 +FFR N13 N4 N N30 0 100.751 134.178 84.107 +FFR C14 C16 C CH2 0 100.493 135.629 84.232 +FFR C16 C17 C CR6 0 98.643 135.323 82.524 +FFR C18 C18 C CH2 0 99.488 133.411 83.994 +FFR C19 C19 C CR6 0 97.702 135.880 81.498 +FFR N20 N5 N N20 0 97.510 137.206 81.570 +FFR O22 O3 O O 0 96.438 139.124 80.674 +FFR C23 C20 C CH2 0 96.956 140.004 81.714 +FFR C25 C21 C CR16 0 99.334 140.036 82.611 +FFR C29 C22 C CR16 0 100.302 140.836 80.149 +FFR C30 C23 C CR6 0 98.954 140.620 80.356 +FFR C31 C24 C CR16 0 95.987 137.110 79.711 +FFR C32 C25 C CR16 0 96.164 135.758 79.646 +FFR C33 C26 C CR16 0 97.011 135.124 80.538 +FFR N34 N6 N NH0 0 103.290 132.177 83.728 +FFR C35 C27 C CH2 0 103.877 133.180 82.835 +FFR C36 C28 C CH1 0 105.305 133.551 83.252 +FFR C37 C29 C CH2 0 105.542 134.339 84.560 +FFR C38 C30 C CH2 0 106.222 135.394 83.668 +FFR O39 O4 O O2 0 105.830 134.673 82.466 +FFR F1 F1 F F 0 98.091 140.807 79.318 +FFR H1 H1 H H 0 99.521 137.061 83.044 +FFR H2 H2 H H 0 99.071 133.389 81.976 +FFR H3 H3 H H 0 97.783 133.483 82.849 +FFR H4 H4 H H 0 101.268 140.108 83.173 +FFR H6 H6 H H 0 102.445 128.438 85.568 +FFR H7 H7 H H 0 103.924 127.256 84.234 +FFR H8 H8 H H 0 101.202 133.484 85.960 +FFR H9 H9 H H 0 102.387 134.298 85.298 +FFR H11 H11 H H 0 100.136 135.832 85.125 +FFR H12 H12 H H 0 101.332 136.125 84.118 +FFR H13 H13 H H 0 99.682 132.450 83.935 +FFR H14 H14 H H 0 98.939 133.558 84.796 +FFR H15 H15 H H 0 96.762 139.618 82.595 +FFR H16 H16 H H 0 96.497 140.868 81.662 +FFR H17 H17 H H 0 99.007 139.762 83.454 +FFR H18 H18 H H 0 100.619 141.112 79.294 +FFR H19 H19 H H 0 95.406 137.553 79.115 +FFR H20 H20 H H 0 95.707 135.261 78.994 +FFR H21 H21 H H 0 97.136 134.193 80.480 +FFR H22 H22 H H 0 103.894 132.821 81.923 +FFR H23 H23 H H 0 103.323 133.986 82.826 +FFR H24 H24 H H 0 105.902 132.749 83.184 +FFR H25 H25 H H 0 106.146 133.892 85.198 +FFR H26 H26 H H 0 104.725 134.654 85.015 +FFR H27 H27 H H 0 105.807 136.286 83.747 +FFR H28 H28 H H 0 107.201 135.442 83.805 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FFR N1 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +FFR C15 C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(H){1|C<3>,1|N<2>,2|C<4>,2|H<1>} +FFR C17 C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<3>,1|H<1>,1|N<2>,2|C<4>} +FFR C21 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(OC){1|H<1>,2|C<3>} +FFR C24 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CHHO){1|C<3>,2|H<1>} +FFR C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +FFR C28 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|F<1>,1|H<1>} +FFR C1 C(C[6a]C[6a]2)(N) +FFR O01 O(CC[6a]O) +FFR C02 C(C[6a]C[6a]N[6a])(O)2 +FFR N2 N(CC[6a]) +FFR O03 O(CC[6a]O) +FFR C04 C[6a](N[6a]C[5a,6a])(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|N<3>} +FFR C06 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<4>,1|H<1>,2|C<3>} +FFR C07 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|H<1>,2|C<4>} +FFR C08 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|N<2>,1|N<3>,2|C<3>} +FFR C09 C[6a](C[6a]C[5a,6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|N<2>} +FFR N10 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +FFR C11 C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CN[6]HH){1|C<3>,1|N<2>} +FFR C12 C(C[5a]N[5a]2)(N[6]C[6]2)(H)2 +FFR N13 N[6](C[6]C[6]HH)2(CC[5a]HH){1|C<3>,3|H<1>} +FFR C14 C[6](C[6]C[6]H)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +FFR C16 C[6](C[6a]C[6a]N[6a])(C[6]C[6]HH)(C[6]C[6]H){1|N<3>,2|C<3>,5|H<1>} +FFR C18 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{2|C<3>,2|H<1>} +FFR C19 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(C[6]C[6]2){1|C<3>,1|O<2>,2|C<4>,4|H<1>} +FFR N20 N[6a](C[6a]C[6a]C[6])(C[6a]C[6a]O){1|C<4>,2|C<3>,2|H<1>} +FFR O22 O(C[6a]C[6a]N[6a])(CC[6a]HH) +FFR C23 C(C[6a]C[6a]2)(OC[6a])(H)2 +FFR C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|F<1>} +FFR C29 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<3>,1|C<4>,1|H<1>} +FFR C30 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|C<2>,1|C<3>,1|H<1>} +FFR C31 C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|H<1>} +FFR C32 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|N<2>,1|O<2>} +FFR C33 C[6a](C[6a]N[6a]C[6])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,2|C<3>} +FFR N34 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(CC[4]HH){2|C<3>} +FFR C35 C(N[5a]C[5a,6a]C[5a])(C[4]C[4]O[4]H)(H)2 +FFR C36 C[4](C[4]C[4]HH)(CN[5a]HH)(O[4]C[4])(H){2|H<1>} +FFR C37 C[4](C[4]O[4]CH)(C[4]O[4]HH)(H)2 +FFR C38 C[4](C[4]C[4]HH)(O[4]C[4])(H)2{1|C<4>,1|H<1>} +FFR O39 O[4](C[4]C[4]CH)(C[4]C[4]HH){2|H<1>} +FFR F1 F(C[6a]C[6a]2) +FFR H1 H(C[6]C[6]2) +FFR H2 H(C[6]C[6]2H) +FFR H3 H(C[6]C[6]2H) +FFR H4 H(C[6a]C[6a]2) +FFR H6 H(C[6a]C[5a,6a]C[6a]) +FFR H7 H(C[6a]C[6a]2) +FFR H8 H(CC[5a]N[6]H) +FFR H9 H(CC[5a]N[6]H) +FFR H11 H(C[6]C[6]N[6]H) +FFR H12 H(C[6]C[6]N[6]H) +FFR H13 H(C[6]C[6]N[6]H) +FFR H14 H(C[6]C[6]N[6]H) +FFR H15 H(CC[6a]HO) +FFR H16 H(CC[6a]HO) +FFR H17 H(C[6a]C[6a]2) +FFR H18 H(C[6a]C[6a]2) +FFR H19 H(C[6a]C[6a]2) +FFR H20 H(C[6a]C[6a]2) +FFR H21 H(C[6a]C[6a]2) +FFR H22 H(CN[5a]C[4]H) +FFR H23 H(CN[5a]C[4]H) +FFR H24 H(C[4]C[4]O[4]C) +FFR H25 H(C[4]C[4]2H) +FFR H26 H(C[4]C[4]2H) +FFR H27 H(C[4]C[4]O[4]H) +FFR H28 H(C[4]C[4]O[4]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FFR C30 F1 SINGLE n 1.354 0.0100 1.354 0.0100 -FFR C31 C32 DOUBLE y 1.357 0.0156 1.357 0.0156 -FFR C32 C33 SINGLE y 1.381 0.0122 1.381 0.0122 -FFR C21 C31 SINGLE y 1.394 0.0141 1.394 0.0141 -FFR C29 C30 DOUBLE y 1.375 0.0112 1.375 0.0112 -FFR C28 C29 SINGLE y 1.389 0.0159 1.389 0.0159 +FFR C30 F1 SINGLE n 1.363 0.0100 1.363 0.0100 +FFR C31 C32 DOUBLE y 1.365 0.0100 1.365 0.0100 +FFR C32 C33 SINGLE y 1.381 0.0130 1.381 0.0130 +FFR C21 C31 SINGLE y 1.390 0.0100 1.390 0.0100 +FFR C29 C30 DOUBLE y 1.381 0.0125 1.381 0.0125 +FFR C28 C29 SINGLE y 1.390 0.0100 1.390 0.0100 FFR C24 C30 SINGLE y 1.373 0.0167 1.373 0.0167 -FFR C19 C33 DOUBLE y 1.386 0.0125 1.386 0.0125 -FFR O01 C02 DOUBLE n 1.244 0.0200 1.244 0.0200 -FFR C21 O22 SINGLE n 1.355 0.0100 1.355 0.0100 -FFR C21 N20 DOUBLE y 1.322 0.0100 1.322 0.0100 -FFR O22 C23 SINGLE n 1.449 0.0117 1.449 0.0117 -FFR C1 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -FFR C28 C1 SINGLE n 1.441 0.0104 1.441 0.0104 -FFR C26 C28 DOUBLE y 1.387 0.0100 1.387 0.0100 -FFR C19 N20 SINGLE y 1.339 0.0100 1.339 0.0100 +FFR C19 C33 DOUBLE y 1.390 0.0140 1.390 0.0140 +FFR O01 C02 DOUBLE n 1.251 0.0186 1.251 0.0186 +FFR C21 O22 SINGLE n 1.353 0.0100 1.353 0.0100 +FFR C21 N20 DOUBLE y 1.331 0.0119 1.331 0.0119 +FFR O22 C23 SINGLE n 1.450 0.0119 1.450 0.0119 +FFR C1 N2 TRIPLE n 1.143 0.0104 1.143 0.0104 +FFR C28 C1 SINGLE n 1.437 0.0100 1.437 0.0100 +FFR C26 C28 DOUBLE y 1.389 0.0109 1.389 0.0109 +FFR C19 N20 SINGLE y 1.339 0.0117 1.339 0.0117 FFR C16 C19 SINGLE n 1.486 0.0100 1.486 0.0100 FFR C24 C23 SINGLE n 1.500 0.0100 1.500 0.0100 -FFR C24 C25 DOUBLE y 1.392 0.0100 1.392 0.0100 -FFR C02 O03 SINGLE n 1.244 0.0200 1.244 0.0200 -FFR C02 C04 SINGLE n 1.495 0.0200 1.495 0.0200 -FFR C26 C25 SINGLE y 1.369 0.0100 1.369 0.0100 -FFR C17 C16 SINGLE n 1.483 0.0200 1.483 0.0200 -FFR C15 C16 DOUBLE n 1.344 0.0200 1.344 0.0200 -FFR C36 O39 SINGLE n 1.462 0.0100 1.462 0.0100 -FFR C38 O39 SINGLE n 1.451 0.0125 1.451 0.0125 -FFR N1 C04 DOUBLE y 1.323 0.0116 1.323 0.0116 -FFR N1 C06 SINGLE y 1.335 0.0178 1.335 0.0178 -FFR C04 C09 SINGLE y 1.412 0.0100 1.412 0.0100 -FFR C17 C18 SINGLE n 1.515 0.0111 1.515 0.0111 +FFR C24 C25 DOUBLE y 1.387 0.0126 1.387 0.0126 +FFR C02 O03 SINGLE n 1.251 0.0186 1.251 0.0186 +FFR C02 C04 SINGLE n 1.520 0.0100 1.520 0.0100 +FFR C26 C25 SINGLE y 1.372 0.0100 1.372 0.0100 +FFR C17 C16 SINGLE n 1.484 0.0200 1.484 0.0200 +FFR C15 C16 DOUBLE n 1.346 0.0200 1.346 0.0200 +FFR C36 O39 SINGLE n 1.463 0.0100 1.463 0.0100 +FFR C38 O39 SINGLE n 1.454 0.0100 1.454 0.0100 +FFR N1 C04 DOUBLE y 1.323 0.0106 1.323 0.0106 +FFR N1 C06 SINGLE y 1.341 0.0135 1.341 0.0135 +FFR C04 C09 SINGLE y 1.409 0.0100 1.409 0.0100 +FFR C17 C18 SINGLE n 1.516 0.0100 1.516 0.0100 FFR C15 C14 SINGLE n 1.491 0.0100 1.491 0.0100 -FFR C35 C36 SINGLE n 1.524 0.0153 1.524 0.0153 -FFR N34 C35 SINGLE n 1.464 0.0100 1.464 0.0100 -FFR C36 C37 SINGLE n 1.536 0.0100 1.536 0.0100 -FFR C06 N34 SINGLE y 1.384 0.0181 1.384 0.0181 -FFR C06 C07 DOUBLE y 1.387 0.0106 1.387 0.0106 -FFR C08 C09 DOUBLE y 1.373 0.0102 1.373 0.0102 -FFR C11 N34 SINGLE y 1.389 0.0200 1.389 0.0200 -FFR C37 C38 SINGLE n 1.539 0.0181 1.539 0.0181 +FFR C35 C36 SINGLE n 1.519 0.0166 1.519 0.0166 +FFR N34 C35 SINGLE n 1.461 0.0100 1.461 0.0100 +FFR C36 C37 SINGLE n 1.542 0.0114 1.542 0.0114 +FFR C06 N34 SINGLE y 1.376 0.0128 1.376 0.0128 +FFR C06 C07 DOUBLE y 1.400 0.0100 1.400 0.0100 +FFR C08 C09 DOUBLE y 1.376 0.0105 1.376 0.0105 +FFR C11 N34 SINGLE y 1.361 0.0140 1.361 0.0140 +FFR C37 C38 SINGLE n 1.541 0.0189 1.541 0.0189 FFR N13 C14 SINGLE n 1.467 0.0112 1.467 0.0112 -FFR N13 C18 SINGLE n 1.466 0.0100 1.466 0.0100 -FFR C12 N13 SINGLE n 1.468 0.0104 1.468 0.0104 +FFR N13 C18 SINGLE n 1.468 0.0100 1.468 0.0100 +FFR C12 N13 SINGLE n 1.468 0.0100 1.468 0.0100 FFR C07 C08 SINGLE y 1.388 0.0100 1.388 0.0100 FFR C07 N10 SINGLE y 1.392 0.0100 1.392 0.0100 -FFR C11 C12 SINGLE n 1.493 0.0100 1.493 0.0100 -FFR N10 C11 DOUBLE y 1.317 0.0100 1.317 0.0100 -FFR C15 H1 SINGLE n 1.082 0.0130 0.952 0.0109 -FFR C17 H2 SINGLE n 1.089 0.0100 0.966 0.0200 -FFR C17 H3 SINGLE n 1.089 0.0100 0.966 0.0200 -FFR C26 H4 SINGLE n 1.082 0.0130 0.941 0.0168 -FFR C08 H6 SINGLE n 1.082 0.0130 0.940 0.0191 -FFR C09 H7 SINGLE n 1.082 0.0130 0.942 0.0177 -FFR C12 H8 SINGLE n 1.089 0.0100 0.995 0.0100 -FFR C12 H9 SINGLE n 1.089 0.0100 0.995 0.0100 -FFR C14 H11 SINGLE n 1.089 0.0100 0.982 0.0184 -FFR C14 H12 SINGLE n 1.089 0.0100 0.982 0.0184 -FFR C18 H13 SINGLE n 1.089 0.0100 0.975 0.0134 -FFR C18 H14 SINGLE n 1.089 0.0100 0.975 0.0134 -FFR C23 H15 SINGLE n 1.089 0.0100 0.978 0.0133 -FFR C23 H16 SINGLE n 1.089 0.0100 0.978 0.0133 -FFR C25 H17 SINGLE n 1.082 0.0130 0.943 0.0173 -FFR C29 H18 SINGLE n 1.082 0.0130 0.950 0.0152 -FFR C31 H19 SINGLE n 1.082 0.0130 0.941 0.0101 -FFR C32 H20 SINGLE n 1.082 0.0130 0.930 0.0100 -FFR C33 H21 SINGLE n 1.082 0.0130 0.943 0.0200 -FFR C35 H22 SINGLE n 1.089 0.0100 0.979 0.0150 -FFR C35 H23 SINGLE n 1.089 0.0100 0.979 0.0150 -FFR C36 H24 SINGLE n 1.089 0.0100 0.994 0.0200 -FFR C37 H25 SINGLE n 1.089 0.0100 0.982 0.0177 -FFR C37 H26 SINGLE n 1.089 0.0100 0.982 0.0177 -FFR C38 H27 SINGLE n 1.089 0.0100 0.982 0.0200 -FFR C38 H28 SINGLE n 1.089 0.0100 0.982 0.0200 +FFR C11 C12 SINGLE n 1.492 0.0100 1.492 0.0100 +FFR N10 C11 DOUBLE y 1.312 0.0100 1.312 0.0100 +FFR C15 H1 SINGLE n 1.085 0.0150 0.944 0.0131 +FFR C17 H2 SINGLE n 1.092 0.0100 0.972 0.0200 +FFR C17 H3 SINGLE n 1.092 0.0100 0.972 0.0200 +FFR C26 H4 SINGLE n 1.085 0.0150 0.943 0.0163 +FFR C08 H6 SINGLE n 1.085 0.0150 0.941 0.0169 +FFR C09 H7 SINGLE n 1.085 0.0150 0.942 0.0173 +FFR C12 H8 SINGLE n 1.092 0.0100 0.979 0.0184 +FFR C12 H9 SINGLE n 1.092 0.0100 0.979 0.0184 +FFR C14 H11 SINGLE n 1.092 0.0100 0.979 0.0200 +FFR C14 H12 SINGLE n 1.092 0.0100 0.979 0.0200 +FFR C18 H13 SINGLE n 1.092 0.0100 0.981 0.0144 +FFR C18 H14 SINGLE n 1.092 0.0100 0.981 0.0144 +FFR C23 H15 SINGLE n 1.092 0.0100 0.980 0.0134 +FFR C23 H16 SINGLE n 1.092 0.0100 0.980 0.0134 +FFR C25 H17 SINGLE n 1.085 0.0150 0.944 0.0143 +FFR C29 H18 SINGLE n 1.085 0.0150 0.952 0.0100 +FFR C31 H19 SINGLE n 1.085 0.0150 0.943 0.0110 +FFR C32 H20 SINGLE n 1.085 0.0150 0.939 0.0125 +FFR C33 H21 SINGLE n 1.085 0.0150 0.943 0.0200 +FFR C35 H22 SINGLE n 1.092 0.0100 0.980 0.0162 +FFR C35 H23 SINGLE n 1.092 0.0100 0.980 0.0162 +FFR C36 H24 SINGLE n 1.092 0.0100 0.998 0.0200 +FFR C37 H25 SINGLE n 1.092 0.0100 0.986 0.0200 +FFR C37 H26 SINGLE n 1.092 0.0100 0.986 0.0200 +FFR C38 H27 SINGLE n 1.092 0.0100 0.986 0.0200 +FFR C38 H28 SINGLE n 1.092 0.0100 0.986 0.0200 loop_ _chem_comp_angle.comp_id @@ -177,132 +250,132 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FFR C04 N1 C06 117.016 2.40 -FFR C16 C15 C14 122.098 3.00 -FFR C16 C15 H1 118.680 1.50 -FFR C14 C15 H1 119.222 1.50 -FFR C16 C17 C18 112.021 2.38 -FFR C16 C17 H2 108.937 1.50 -FFR C16 C17 H3 108.937 1.50 -FFR C18 C17 H2 109.107 1.76 -FFR C18 C17 H3 109.107 1.76 -FFR H2 C17 H3 107.737 3.00 -FFR C31 C21 O22 118.655 3.00 -FFR C31 C21 N20 122.816 1.50 -FFR O22 C21 N20 118.529 2.62 -FFR C30 C24 C23 119.562 1.50 -FFR C30 C24 C25 117.654 1.50 -FFR C23 C24 C25 122.784 1.50 -FFR C28 C26 C25 119.891 1.50 -FFR C28 C26 H4 120.317 1.50 -FFR C25 C26 H4 119.792 1.50 -FFR C29 C28 C1 120.340 1.56 -FFR C29 C28 C26 119.475 1.50 -FFR C1 C28 C26 120.185 1.50 -FFR N2 C1 C28 177.968 1.50 -FFR O01 C02 O03 125.622 1.50 -FFR O01 C02 C04 117.189 1.92 -FFR O03 C02 C04 117.189 1.92 -FFR C02 C04 N1 116.867 1.72 -FFR C02 C04 C09 121.573 1.50 -FFR N1 C04 C09 121.559 1.50 -FFR N1 C06 N34 126.451 1.56 -FFR N1 C06 C07 125.290 1.50 -FFR N34 C06 C07 108.259 1.69 -FFR C06 C07 C08 118.487 1.50 -FFR C06 C07 N10 110.940 1.50 -FFR C08 C07 N10 130.573 1.50 -FFR C09 C08 C07 118.086 1.50 -FFR C09 C08 H6 120.661 1.50 -FFR C07 C08 H6 121.253 1.50 -FFR C04 C09 C08 119.562 1.50 -FFR C04 C09 H7 120.700 1.50 -FFR C08 C09 H7 119.738 1.50 -FFR C07 N10 C11 105.084 1.50 -FFR N34 C11 C12 122.672 1.62 -FFR N34 C11 N10 112.649 1.94 -FFR C12 C11 N10 124.679 1.99 -FFR N13 C12 C11 111.662 2.68 -FFR N13 C12 H8 108.883 1.50 -FFR N13 C12 H9 108.883 1.50 -FFR C11 C12 H8 108.978 1.50 -FFR C11 C12 H9 108.978 1.50 -FFR H8 C12 H9 107.917 1.50 -FFR C14 N13 C18 110.232 1.94 -FFR C14 N13 C12 111.592 1.98 -FFR C18 N13 C12 110.398 1.50 -FFR C15 C14 N13 112.324 2.63 -FFR C15 C14 H11 108.871 1.50 -FFR C15 C14 H12 108.871 1.50 -FFR N13 C14 H11 109.384 1.50 -FFR N13 C14 H12 109.384 1.50 -FFR H11 C14 H12 107.855 1.50 -FFR C19 C16 C17 118.200 2.31 -FFR C19 C16 C15 121.464 2.15 -FFR C17 C16 C15 120.336 1.50 -FFR C17 C18 N13 110.158 1.50 -FFR C17 C18 H13 109.570 1.50 -FFR C17 C18 H14 109.570 1.50 -FFR N13 C18 H13 109.490 1.50 -FFR N13 C18 H14 109.490 1.50 -FFR H13 C18 H14 108.159 1.50 -FFR C33 C19 N20 121.746 1.50 -FFR C33 C19 C16 121.226 1.71 -FFR N20 C19 C16 117.027 1.52 -FFR C21 N20 C19 118.442 1.50 -FFR C21 O22 C23 117.414 1.50 -FFR O22 C23 C24 109.110 2.22 -FFR O22 C23 H15 109.955 1.50 -FFR O22 C23 H16 109.955 1.50 +FFR C04 N1 C06 116.953 3.00 +FFR C16 C15 C14 124.178 2.90 +FFR C16 C15 H1 117.992 2.26 +FFR C14 C15 H1 117.829 1.50 +FFR C16 C17 C18 111.095 1.68 +FFR C16 C17 H2 108.824 1.50 +FFR C16 C17 H3 108.824 1.50 +FFR C18 C17 H2 109.572 2.08 +FFR C18 C17 H3 109.572 2.08 +FFR H2 C17 H3 106.734 3.00 +FFR C31 C21 O22 116.918 3.00 +FFR C31 C21 N20 125.751 1.50 +FFR O22 C21 N20 117.331 3.00 +FFR C30 C24 C23 119.957 2.04 +FFR C30 C24 C25 116.865 1.50 +FFR C23 C24 C25 123.178 1.50 +FFR C28 C26 C25 119.794 1.50 +FFR C28 C26 H4 120.342 1.50 +FFR C25 C26 H4 119.865 1.50 +FFR C29 C28 C1 119.587 1.50 +FFR C29 C28 C26 120.394 1.50 +FFR C1 C28 C26 120.013 1.50 +FFR N2 C1 C28 180.000 3.00 +FFR O01 C02 O03 125.954 2.17 +FFR O01 C02 C04 117.023 2.54 +FFR O03 C02 C04 117.023 2.54 +FFR C02 C04 N1 117.393 2.51 +FFR C02 C04 C09 120.160 1.50 +FFR N1 C04 C09 122.447 1.50 +FFR N1 C06 N34 129.051 1.50 +FFR N1 C06 C07 124.943 1.50 +FFR N34 C06 C07 106.006 1.50 +FFR C06 C07 C08 118.224 1.50 +FFR C06 C07 N10 109.507 1.50 +FFR C08 C07 N10 132.269 3.00 +FFR C09 C08 C07 118.094 1.50 +FFR C09 C08 H6 120.613 1.50 +FFR C07 C08 H6 121.293 1.50 +FFR C04 C09 C08 119.338 1.50 +FFR C04 C09 H7 120.864 1.50 +FFR C08 C09 H7 119.798 1.50 +FFR C07 N10 C11 105.606 1.50 +FFR N34 C11 C12 124.506 2.62 +FFR N34 C11 N10 111.296 1.50 +FFR C12 C11 N10 124.198 3.00 +FFR N13 C12 C11 112.459 3.00 +FFR N13 C12 H8 109.113 1.50 +FFR N13 C12 H9 109.113 1.50 +FFR C11 C12 H8 108.777 1.50 +FFR C11 C12 H9 108.777 1.50 +FFR H8 C12 H9 108.242 1.50 +FFR C14 N13 C18 110.305 2.23 +FFR C14 N13 C12 111.703 3.00 +FFR C18 N13 C12 110.461 1.79 +FFR C15 C14 N13 113.118 1.50 +FFR C15 C14 H11 108.099 1.50 +FFR C15 C14 H12 108.099 1.50 +FFR N13 C14 H11 109.372 1.50 +FFR N13 C14 H12 109.372 1.50 +FFR H11 C14 H12 108.004 2.37 +FFR C19 C16 C17 117.750 3.00 +FFR C19 C16 C15 122.388 3.00 +FFR C17 C16 C15 119.862 1.50 +FFR C17 C18 N13 110.697 1.50 +FFR C17 C18 H13 109.405 1.50 +FFR C17 C18 H14 109.405 1.50 +FFR N13 C18 H13 108.700 2.37 +FFR N13 C18 H14 108.700 2.37 +FFR H13 C18 H14 108.220 1.50 +FFR C33 C19 N20 121.593 1.50 +FFR C33 C19 C16 121.873 3.00 +FFR N20 C19 C16 116.534 2.50 +FFR C21 N20 C19 118.142 1.50 +FFR C21 O22 C23 117.412 1.50 +FFR O22 C23 C24 108.819 3.00 +FFR O22 C23 H15 110.033 1.50 +FFR O22 C23 H16 110.033 1.50 FFR C24 C23 H15 110.085 1.50 FFR C24 C23 H16 110.085 1.50 -FFR H15 C23 H16 108.398 1.50 -FFR C24 C25 C26 121.064 1.50 -FFR C24 C25 H17 119.337 1.50 -FFR C26 C25 H17 119.599 1.50 -FFR C30 C29 C28 118.717 1.50 -FFR C30 C29 H18 120.312 1.50 -FFR C28 C29 H18 120.972 1.50 -FFR F1 C30 C29 118.544 1.50 -FFR F1 C30 C24 118.257 1.50 -FFR C29 C30 C24 123.199 1.50 -FFR C32 C31 C21 117.931 1.50 -FFR C32 C31 H19 120.584 1.50 -FFR C21 C31 H19 121.485 1.50 -FFR C31 C32 C33 119.936 1.50 -FFR C31 C32 H20 119.757 1.50 -FFR C33 C32 H20 120.306 1.50 -FFR C32 C33 C19 119.128 1.50 -FFR C32 C33 H21 120.712 1.50 -FFR C19 C33 H21 120.159 1.50 -FFR C35 N34 C06 124.908 2.72 -FFR C35 N34 C11 124.795 3.00 -FFR C06 N34 C11 107.594 1.50 -FFR C36 C35 N34 109.471 3.00 -FFR C36 C35 H22 109.263 1.50 -FFR C36 C35 H23 109.263 1.50 -FFR N34 C35 H22 108.790 1.50 -FFR N34 C35 H23 108.790 1.50 -FFR H22 C35 H23 107.814 1.50 -FFR O39 C36 C35 110.607 1.50 -FFR O39 C36 C37 91.882 1.99 -FFR O39 C36 H24 112.746 1.50 -FFR C35 C36 C37 116.215 3.00 -FFR C35 C36 H24 110.295 2.23 -FFR C37 C36 H24 111.359 3.00 -FFR C36 C37 C38 89.015 2.00 -FFR C36 C37 H25 113.683 3.00 -FFR C36 C37 H26 113.683 3.00 -FFR C38 C37 H25 112.606 2.54 -FFR C38 C37 H26 112.606 2.54 -FFR H25 C37 H26 110.546 1.50 -FFR O39 C38 C37 91.882 1.99 -FFR O39 C38 H27 113.188 1.50 -FFR O39 C38 H28 113.188 1.50 -FFR C37 C38 H27 112.606 2.54 -FFR C37 C38 H28 112.606 2.54 -FFR H27 C38 H28 110.753 1.50 -FFR C36 O39 C38 91.564 1.50 +FFR H15 C23 H16 108.452 1.50 +FFR C24 C25 C26 120.999 1.50 +FFR C24 C25 H17 119.362 1.50 +FFR C26 C25 H17 119.639 1.50 +FFR C30 C29 C28 118.846 1.50 +FFR C30 C29 H18 120.106 1.50 +FFR C28 C29 H18 121.047 1.50 +FFR F1 C30 C29 118.838 1.50 +FFR F1 C30 C24 118.060 1.50 +FFR C29 C30 C24 123.102 1.50 +FFR C32 C31 C21 116.756 1.50 +FFR C32 C31 H19 121.131 1.50 +FFR C21 C31 H19 122.113 1.50 +FFR C31 C32 C33 119.227 1.50 +FFR C31 C32 H20 120.122 1.50 +FFR C33 C32 H20 120.651 1.50 +FFR C32 C33 C19 118.532 1.50 +FFR C32 C33 H21 120.876 1.50 +FFR C19 C33 H21 120.591 1.50 +FFR C35 N34 C06 125.965 2.25 +FFR C35 N34 C11 126.451 1.81 +FFR C06 N34 C11 107.585 2.57 +FFR C36 C35 N34 111.185 1.50 +FFR C36 C35 H22 109.240 1.50 +FFR C36 C35 H23 109.240 1.50 +FFR N34 C35 H22 109.026 1.50 +FFR N34 C35 H23 109.026 1.50 +FFR H22 C35 H23 107.859 1.65 +FFR O39 C36 C35 110.924 2.19 +FFR O39 C36 C37 92.404 3.00 +FFR O39 C36 H24 111.058 1.50 +FFR C35 C36 C37 116.068 3.00 +FFR C35 C36 H24 110.175 3.00 +FFR C37 C36 H24 111.098 3.00 +FFR C36 C37 C38 88.960 3.00 +FFR C36 C37 H25 114.000 3.00 +FFR C36 C37 H26 114.000 3.00 +FFR C38 C37 H25 114.430 1.50 +FFR C38 C37 H26 114.430 1.50 +FFR H25 C37 H26 110.656 1.67 +FFR O39 C38 C37 96.363 3.00 +FFR O39 C38 H27 113.055 1.78 +FFR O39 C38 H28 113.055 1.78 +FFR C37 C38 H27 112.449 1.50 +FFR C37 C38 H28 112.449 1.50 +FFR H27 C38 H28 110.812 1.50 +FFR C36 O39 C38 91.750 1.50 loop_ _chem_comp_tor.comp_id @@ -314,48 +387,47 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FFR const_sp2_sp2_2 C02 C04 N1 C06 180.000 5.0 2 -FFR const_76 N34 C06 N1 C04 180.000 10.0 2 -FFR const_sp2_sp2_5 C02 C04 C09 C08 180.000 5.0 2 -FFR const_15 N1 C06 C07 C08 0.000 10.0 2 -FFR const_22 N1 C06 N34 C35 0.000 10.0 2 -FFR const_11 C06 C07 C08 C09 0.000 10.0 2 -FFR const_29 C06 C07 N10 C11 0.000 10.0 2 -FFR const_sp2_sp2_7 C07 C08 C09 C04 0.000 5.0 2 -FFR const_28 C12 C11 N10 C07 180.000 10.0 2 -FFR sp2_sp3_26 N34 C11 C12 N13 -90.000 10.0 6 -FFR const_26 C12 C11 N34 C35 0.000 10.0 2 -FFR sp3_sp3_58 C11 C12 N13 C14 180.000 10.0 3 -FFR sp2_sp3_13 C16 C15 C14 N13 0.000 10.0 6 -FFR sp2_sp2_2 C14 C15 C16 C19 180.000 5.0 2 -FFR sp3_sp3_17 C15 C14 N13 C12 180.000 10.0 3 -FFR sp3_sp3_11 C17 C18 N13 C12 60.000 10.0 3 -FFR sp2_sp2_7 C17 C16 C19 C33 180.000 5.0 2 -FFR const_47 C33 C19 N20 C21 0.000 10.0 2 -FFR const_43 N20 C19 C33 C32 0.000 10.0 2 -FFR sp3_sp3_37 C24 C23 O22 C21 180.000 10.0 3 -FFR const_54 C28 C29 C30 F1 180.000 10.0 2 -FFR sp2_sp3_4 C19 C16 C17 C18 180.000 10.0 6 -FFR sp3_sp3_1 C16 C17 C18 N13 60.000 10.0 3 -FFR const_35 C21 C31 C32 C33 0.000 10.0 2 -FFR const_39 C31 C32 C33 C19 0.000 10.0 2 -FFR sp2_sp3_20 C06 N34 C35 C36 -90.000 10.0 6 -FFR sp3_sp3_40 N34 C35 C36 O39 180.000 10.0 3 -FFR sp3_sp3_52 C35 C36 C37 C38 60.000 10.0 3 -FFR sp3_sp3_23 C35 C36 O39 C38 -60.000 10.0 3 -FFR sp3_sp3_28 C36 C37 C38 O39 60.000 10.0 3 -FFR sp3_sp3_25 C37 C38 O39 C36 -60.000 10.0 3 -FFR const_70 O22 C21 N20 C19 180.000 10.0 2 -FFR sp2_sp2_5 C31 C21 O22 C23 180.000 5.0 2 -FFR const_33 O22 C21 C31 C32 180.000 10.0 2 -FFR sp2_sp3_8 C30 C24 C23 O22 -90.000 10.0 6 -FFR const_73 C23 C24 C25 C26 180.000 10.0 2 -FFR const_52 C23 C24 C30 F1 0.000 10.0 2 -FFR const_65 C24 C25 C26 C28 0.000 10.0 2 -FFR const_62 C25 C26 C28 C1 180.000 10.0 2 -FFR const_59 C1 C28 C29 C30 180.000 10.0 2 -FFR other_tor_1 N2 C1 C28 C29 90.000 10.0 1 -FFR sp2_sp2_12 O01 C02 C04 N1 0.000 5.0 2 +FFR const_0 C02 C04 N1 C06 180.000 0.0 1 +FFR const_1 N34 C06 N1 C04 180.000 0.0 1 +FFR const_2 C02 C04 C09 C08 180.000 0.0 1 +FFR const_3 N1 C06 C07 C08 0.000 0.0 1 +FFR const_4 N1 C06 N34 C35 0.000 0.0 1 +FFR const_5 C06 C07 C08 C09 0.000 0.0 1 +FFR const_6 C06 C07 N10 C11 0.000 0.0 1 +FFR const_7 C07 C08 C09 C04 0.000 0.0 1 +FFR const_8 C12 C11 N10 C07 180.000 0.0 1 +FFR sp2_sp3_1 N34 C11 C12 N13 -90.000 20.0 6 +FFR const_9 C12 C11 N34 C35 0.000 0.0 1 +FFR sp3_sp3_1 C11 C12 N13 C14 -60.000 10.0 3 +FFR sp2_sp3_2 C16 C15 C14 N13 0.000 20.0 6 +FFR sp2_sp2_1 C14 C15 C16 C19 180.000 5.0 1 +FFR sp3_sp3_2 C15 C14 N13 C12 180.000 10.0 3 +FFR sp3_sp3_3 C17 C18 N13 C12 60.000 10.0 3 +FFR sp2_sp2_2 C17 C16 C19 C33 180.000 5.0 2 +FFR const_10 C33 C19 N20 C21 0.000 0.0 1 +FFR const_11 N20 C19 C33 C32 0.000 0.0 1 +FFR sp2_sp3_3 C24 C23 O22 C21 180.000 20.0 3 +FFR const_12 C28 C29 C30 F1 180.000 0.0 1 +FFR sp2_sp3_4 C19 C16 C17 C18 180.000 20.0 6 +FFR sp3_sp3_4 C16 C17 C18 N13 60.000 10.0 3 +FFR const_13 C21 C31 C32 C33 0.000 0.0 1 +FFR const_14 C31 C32 C33 C19 0.000 0.0 1 +FFR sp2_sp3_5 C06 N34 C35 C36 -90.000 20.0 6 +FFR sp3_sp3_5 N34 C35 C36 O39 180.000 10.0 3 +FFR sp3_sp3_6 C35 C36 C37 C38 60.000 10.0 3 +FFR sp3_sp3_7 C35 C36 O39 C38 -60.000 10.0 3 +FFR sp3_sp3_8 C36 C37 C38 O39 60.000 10.0 3 +FFR sp3_sp3_9 C37 C38 O39 C36 -60.000 10.0 3 +FFR const_15 O22 C21 N20 C19 180.000 0.0 1 +FFR sp2_sp2_3 C31 C21 O22 C23 180.000 5.0 2 +FFR const_16 O22 C21 C31 C32 180.000 0.0 1 +FFR sp2_sp3_6 C30 C24 C23 O22 -90.000 20.0 6 +FFR const_17 C23 C24 C25 C26 180.000 0.0 1 +FFR const_18 C23 C24 C30 F1 0.000 0.0 1 +FFR const_19 C24 C25 C26 C28 0.000 0.0 1 +FFR const_20 C25 C26 C28 C1 180.000 0.0 1 +FFR const_21 C1 C28 C29 C30 180.000 0.0 1 +FFR sp2_sp2_4 O01 C02 C04 N1 0.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -365,8 +437,8 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -FFR chir_1 N13 C12 C14 C18 positive -FFR chir_2 C36 O39 C35 C37 positive +FFR chir_1 C36 O39 C35 C37 positive +FFR chir_2 N13 C12 C14 C18 both loop_ _chem_comp_plane_atom.comp_id @@ -379,49 +451,94 @@ FFR plan-1 C06 0.020 FFR plan-1 C07 0.020 FFR plan-1 C08 0.020 FFR plan-1 C09 0.020 -FFR plan-1 C11 0.020 -FFR plan-1 C12 0.020 -FFR plan-1 C35 0.020 -FFR plan-1 H6 0.020 -FFR plan-1 H7 0.020 -FFR plan-1 N1 0.020 +FFR plan-1 H6 0.020 +FFR plan-1 H7 0.020 +FFR plan-1 N1 0.020 FFR plan-1 N10 0.020 FFR plan-1 N34 0.020 -FFR plan-2 C16 0.020 -FFR plan-2 C19 0.020 -FFR plan-2 C21 0.020 -FFR plan-2 C31 0.020 -FFR plan-2 C32 0.020 -FFR plan-2 C33 0.020 -FFR plan-2 H19 0.020 -FFR plan-2 H20 0.020 -FFR plan-2 H21 0.020 -FFR plan-2 N20 0.020 -FFR plan-2 O22 0.020 -FFR plan-3 C1 0.020 -FFR plan-3 C23 0.020 -FFR plan-3 C24 0.020 -FFR plan-3 C25 0.020 -FFR plan-3 C26 0.020 -FFR plan-3 C28 0.020 -FFR plan-3 C29 0.020 -FFR plan-3 C30 0.020 -FFR plan-3 F1 0.020 -FFR plan-3 H17 0.020 -FFR plan-3 H18 0.020 -FFR plan-3 H4 0.020 -FFR plan-4 C14 0.020 -FFR plan-4 C15 0.020 -FFR plan-4 C16 0.020 -FFR plan-4 H1 0.020 -FFR plan-5 C02 0.020 -FFR plan-5 C04 0.020 -FFR plan-5 O01 0.020 -FFR plan-5 O03 0.020 -FFR plan-6 C15 0.020 -FFR plan-6 C16 0.020 -FFR plan-6 C17 0.020 -FFR plan-6 C19 0.020 +FFR plan-2 C06 0.020 +FFR plan-2 C07 0.020 +FFR plan-2 C08 0.020 +FFR plan-2 C11 0.020 +FFR plan-2 C12 0.020 +FFR plan-2 C35 0.020 +FFR plan-2 N1 0.020 +FFR plan-2 N10 0.020 +FFR plan-2 N34 0.020 +FFR plan-3 C16 0.020 +FFR plan-3 C19 0.020 +FFR plan-3 C21 0.020 +FFR plan-3 C31 0.020 +FFR plan-3 C32 0.020 +FFR plan-3 C33 0.020 +FFR plan-3 H19 0.020 +FFR plan-3 H20 0.020 +FFR plan-3 H21 0.020 +FFR plan-3 N20 0.020 +FFR plan-3 O22 0.020 +FFR plan-4 C1 0.020 +FFR plan-4 C23 0.020 +FFR plan-4 C24 0.020 +FFR plan-4 C25 0.020 +FFR plan-4 C26 0.020 +FFR plan-4 C28 0.020 +FFR plan-4 C29 0.020 +FFR plan-4 C30 0.020 +FFR plan-4 F1 0.020 +FFR plan-4 H17 0.020 +FFR plan-4 H18 0.020 +FFR plan-4 H4 0.020 +FFR plan-5 C14 0.020 +FFR plan-5 C15 0.020 +FFR plan-5 C16 0.020 +FFR plan-5 H1 0.020 +FFR plan-6 C02 0.020 +FFR plan-6 C04 0.020 +FFR plan-6 O01 0.020 +FFR plan-6 O03 0.020 +FFR plan-7 C15 0.020 +FFR plan-7 C16 0.020 +FFR plan-7 C17 0.020 +FFR plan-7 C19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FFR ring-1 N1 YES +FFR ring-1 C04 YES +FFR ring-1 C06 YES +FFR ring-1 C07 YES +FFR ring-1 C08 YES +FFR ring-1 C09 YES +FFR ring-2 C06 YES +FFR ring-2 C07 YES +FFR ring-2 N10 YES +FFR ring-2 C11 YES +FFR ring-2 N34 YES +FFR ring-3 C15 NO +FFR ring-3 C17 NO +FFR ring-3 N13 NO +FFR ring-3 C14 NO +FFR ring-3 C16 NO +FFR ring-3 C18 NO +FFR ring-4 C21 YES +FFR ring-4 C19 YES +FFR ring-4 N20 YES +FFR ring-4 C31 YES +FFR ring-4 C32 YES +FFR ring-4 C33 YES +FFR ring-5 C24 YES +FFR ring-5 C26 YES +FFR ring-5 C28 YES +FFR ring-5 C25 YES +FFR ring-5 C29 YES +FFR ring-5 C30 YES +FFR ring-6 C36 NO +FFR ring-6 C37 NO +FFR ring-6 C38 NO +FFR ring-6 O39 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -429,19 +546,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -FFR InChI InChI 1.03 InChI=1S/C30H27FN6O4/c31-23-14-19(15-32)4-5-21(23)18-41-28-3-1-2-24(34-28)20-8-11-36(12-9-20)17-27-33-25-6-7-26(30(38)39)35-29(25)37(27)16-22-10-13-40-22/h1-8,14,22H,9-13,16-18H2,(H,38,39)/t22-/m0/s1 -FFR InChIKey InChI 1.03 QJTZURDDCIYTGM-QFIPXVFZSA-N -FFR SMILES_CANONICAL CACTVS 3.385 OC(=O)c1ccc2nc(CN3CCC(=CC3)c4cccc(OCc5ccc(cc5F)C#N)n4)n(C[C@@H]6CCO6)c2n1 -FFR SMILES CACTVS 3.385 OC(=O)c1ccc2nc(CN3CCC(=CC3)c4cccc(OCc5ccc(cc5F)C#N)n4)n(C[CH]6CCO6)c2n1 -FFR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(nc(c1)OCc2ccc(cc2F)C#N)C3=CCN(CC3)Cc4nc5ccc(nc5n4C[C@@H]6CCO6)C(=O)O -FFR SMILES "OpenEye OEToolkits" 2.0.7 c1cc(nc(c1)OCc2ccc(cc2F)C#N)C3=CCN(CC3)Cc4nc5ccc(nc5n4CC6CCO6)C(=O)O +FFR InChI InChI 1.03 "InChI=1S/C30H27FN6O4/c31-23-14-19(15-32)4-5-21(23)18-41-28-3-1-2-24(34-28)20-8-11-36(12-9-20)17-27-33-25-6-7-26(30(38)39)35-29(25)37(27)16-22-10-13-40-22/h1-8,14,22H,9-13,16-18H2,(H,38,39)/t22-/m0/s1" +FFR InChIKey InChI 1.03 QJTZURDDCIYTGM-QFIPXVFZSA-N +FFR SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc2nc(CN3CCC(=CC3)c4cccc(OCc5ccc(cc5F)C#N)n4)n(C[C@@H]6CCO6)c2n1" +FFR SMILES CACTVS 3.385 "OC(=O)c1ccc2nc(CN3CCC(=CC3)c4cccc(OCc5ccc(cc5F)C#N)n4)n(C[CH]6CCO6)c2n1" +FFR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(nc(c1)OCc2ccc(cc2F)C#N)C3=CCN(CC3)Cc4nc5ccc(nc5n4C[C@@H]6CCO6)C(=O)O" +FFR SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(nc(c1)OCc2ccc(cc2F)C#N)C3=CCN(CC3)Cc4nc5ccc(nc5n4CC6CCO6)C(=O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FFR acedrg 243 "dictionary generator" -FFR acedrg_database 11 "data source" -FFR rdkit 2017.03.2 "Chemoinformatics tool" -FFR refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FFR acedrg 326 "dictionary generator" +FFR acedrg_database 12 "data source" +FFR rdkit 2023.03.3 "Chemoinformatics tool" +FFR servalcat 0.4.120 'optimization tool' diff --git a/f/FFZ.cif b/f/FFZ.cif index 0f4adf590..48e695509 100644 --- a/f/FFZ.cif +++ b/f/FFZ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,158 +7,228 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FFZ FFZ 3-[5-[(4aR,8aS)-4-OXIDANYLIDENE-3-PROPAN-2-YL-4a,5,8,8a-TETRAHYDROPHTHALAZIN-1-YL]-2-METHOXY-PHENYL]-N-(PHENYLMETHYL)PROP-2-YNAMIDE NON-POLYMER 63 34 . -# +FFZ FFZ "3-[5-[(4aR,8aS)-4-OXIDANYLIDENE-3-PROPAN-2-YL-4a,5,8,8a-TETRAHYDROPHTHALAZIN-1-YL]-2-METHOXY-PHENYL]-N-(PHENYLMETHYL)PROP-2-YNAMIDE" NON-POLYMER 63 34 . + data_comp_FFZ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FFZ C1 C CH3 0 121.798 13.735 65.853 -FFZ C12 C CR6 0 119.351 19.330 59.437 -FFZ C13 C CR16 0 118.887 20.278 60.341 -FFZ C16 C CR16 0 117.157 19.275 58.433 -FFZ C17 C CR16 0 118.473 18.833 58.482 -FFZ C10 C C 0 120.793 17.171 61.282 -FFZ C11 C CH2 0 120.780 18.848 59.486 -FFZ C14 C CR16 0 117.569 20.718 60.289 -FFZ C15 C CR16 0 116.707 20.215 59.335 -FFZ C18 C CR6 0 120.023 9.894 60.826 -FFZ C19 C CH1 0 118.137 9.756 57.767 -FFZ C2 C CR6 0 120.863 12.942 63.761 -FFZ C20 C CH3 0 116.802 10.038 58.437 -FFZ C21 C CH3 0 118.659 10.941 56.968 -FFZ C22 C CR6 0 119.775 8.086 58.701 -FFZ C23 C CH1 0 120.842 7.803 59.728 -FFZ C24 C CH2 0 121.187 6.317 59.905 -FFZ C25 C CR16 0 120.182 5.596 60.736 -FFZ C26 C CR16 0 119.364 6.196 61.575 -FFZ C27 C CH2 0 119.303 7.673 61.768 -FFZ C28 C CH1 0 120.431 8.446 61.072 -FFZ C3 C CR16 0 120.712 11.611 64.140 -FFZ C4 C CR16 0 120.444 10.635 63.194 -FFZ C5 C CR6 0 120.322 10.951 61.843 -FFZ C6 C CR16 0 120.463 12.288 61.454 -FFZ C7 C CR6 0 120.734 13.285 62.395 -FFZ C8 C CSP 0 120.867 14.650 61.973 -FFZ C9 C CSP 0 120.888 15.799 61.642 -FFZ N1 N NH1 0 120.905 17.479 59.973 -FFZ N2 N NRD6 0 119.389 10.254 59.759 -FFZ N3 N NR6 0 119.145 9.332 58.780 -FFZ O1 O O2 0 121.117 13.980 64.623 -FFZ O2 O O 0 120.611 17.990 62.179 -FFZ O3 O O 0 119.491 7.279 57.830 -FFZ H1 H H 0 122.588 13.195 65.686 -FFZ H2 H H 0 121.206 13.265 66.462 -FFZ H3 H H 0 122.063 14.581 66.250 -FFZ H4 H H 0 119.470 20.626 60.996 -FFZ H5 H H 0 116.569 18.930 57.780 -FFZ H6 H H 0 118.774 18.189 57.860 -FFZ H7 H H 0 121.303 19.443 60.064 -FFZ H8 H H 0 121.163 18.897 58.585 -FFZ H9 H H 0 117.264 21.362 60.908 -FFZ H10 H H 0 115.812 20.515 59.301 -FFZ H11 H H 0 117.998 9.019 57.138 -FFZ H12 H H 0 116.651 9.392 59.148 -FFZ H13 H H 0 116.088 9.966 57.779 -FFZ H14 H H 0 116.805 10.936 58.813 -FFZ H15 H H 0 119.631 10.902 56.923 -FFZ H16 H H 0 118.391 11.773 57.396 -FFZ H17 H H 0 118.294 10.910 56.067 -FFZ H18 H H 0 121.667 8.255 59.435 -FFZ H19 H H 0 121.252 5.888 59.028 -FFZ H20 H H 0 122.066 6.246 60.334 -FFZ H21 H H 0 120.137 4.643 60.646 -FFZ H22 H H 0 118.767 5.660 62.101 -FFZ H23 H H 0 119.334 7.866 62.725 -FFZ H24 H H 0 118.442 8.000 61.430 -FFZ H25 H H 0 121.223 8.446 61.662 -FFZ H26 H H 0 120.793 11.366 65.046 -FFZ H27 H H 0 120.354 9.748 63.476 -FFZ H28 H H 0 120.378 12.524 60.542 -FFZ H29 H H 0 121.058 16.844 59.395 +FFZ C1 C1 C CH3 0 121.842 14.053 65.874 +FFZ C12 C2 C CR6 0 119.186 19.350 59.433 +FFZ C13 C3 C CR16 0 118.727 20.302 60.332 +FFZ C16 C4 C CR16 0 117.007 19.336 58.408 +FFZ C17 C5 C CR16 0 118.310 18.869 58.472 +FFZ C10 C6 C C 0 120.478 17.187 61.360 +FFZ C11 C7 C CH2 0 120.605 18.835 59.501 +FFZ C14 C8 C CR16 0 117.423 20.766 60.263 +FFZ C15 C9 C CR16 0 116.566 20.282 59.302 +FFZ C18 C10 C CR6 0 120.098 9.823 60.915 +FFZ C19 C11 C CH1 0 118.288 9.867 57.716 +FFZ C2 C12 C CR6 0 121.105 12.945 63.732 +FFZ C20 C13 C CH3 0 116.975 10.336 58.323 +FFZ C21 C14 C CH3 0 118.999 10.940 56.908 +FFZ C22 C15 C CR6 0 119.798 8.054 58.661 +FFZ C23 C16 C CH1 0 120.838 7.698 59.720 +FFZ C24 C17 C CH2 0 121.144 6.199 59.886 +FFZ C25 C18 C CR16 0 120.138 5.493 60.739 +FFZ C26 C19 C CR16 0 119.371 6.098 61.629 +FFZ C27 C20 C CH2 0 119.354 7.578 61.848 +FFZ C28 C21 C CH1 0 120.484 8.344 61.090 +FFZ C3 C22 C CR16 0 121.175 11.609 64.111 +FFZ C4 C23 C CR16 0 120.852 10.611 63.213 +FFZ C5 C24 C CR6 0 120.468 10.897 61.903 +FFZ C6 C25 C CR16 0 120.376 12.243 61.534 +FFZ C7 C26 C CR6 0 120.703 13.255 62.426 +FFZ C8 C27 C CSP 0 120.626 14.629 62.027 +FFZ C9 C28 C CSP 0 120.563 15.782 61.719 +FFZ N1 N1 N NH1 0 120.682 17.488 60.056 +FFZ N2 N2 N N20 0 119.463 10.176 59.844 +FFZ N3 N3 N NH0 0 119.202 9.327 58.767 +FFZ O1 O1 O O 0 121.391 14.034 64.516 +FFZ O2 O2 O O 0 120.233 18.013 62.239 +FFZ O3 O3 O O 0 119.544 7.282 57.747 +FFZ H1 H1 H H 0 121.183 13.617 66.439 +FFZ H2 H2 H H 0 121.960 14.972 66.163 +FFZ H3 H3 H H 0 122.688 13.581 65.940 +FFZ H4 H4 H H 0 119.309 20.640 60.994 +FFZ H5 H5 H H 0 116.420 19.003 57.748 +FFZ H6 H6 H H 0 118.606 18.220 57.854 +FFZ H7 H7 H H 0 121.148 19.439 60.053 +FFZ H8 H8 H H 0 120.988 18.828 58.597 +FFZ H9 H9 H H 0 117.122 21.415 60.878 +FFZ H10 H10 H H 0 115.678 20.598 59.257 +FFZ H11 H11 H H 0 118.071 9.126 57.094 +FFZ H12 H12 H H 0 116.612 9.634 58.889 +FFZ H13 H13 H H 0 116.341 10.534 57.613 +FFZ H14 H14 H H 0 117.121 11.137 58.856 +FFZ H15 H15 H H 0 119.198 11.703 57.477 +FFZ H16 H16 H H 0 118.432 11.224 56.170 +FFZ H17 H17 H H 0 119.829 10.579 56.553 +FFZ H18 H18 H H 0 121.679 8.122 59.418 +FFZ H19 H19 H H 0 122.036 6.099 60.296 +FFZ H20 H20 H H 0 121.177 5.768 58.999 +FFZ H21 H21 H H 0 120.048 4.544 60.629 +FFZ H22 H22 H H 0 118.788 5.562 62.170 +FFZ H23 H23 H H 0 118.479 7.932 61.558 +FFZ H24 H24 H H 0 119.443 7.759 62.814 +FFZ H25 H25 H H 0 121.306 8.301 61.641 +FFZ H26 H26 H H 0 121.441 11.376 64.983 +FFZ H27 H27 H H 0 120.911 9.719 63.499 +FFZ H28 H28 H H 0 120.117 12.473 60.656 +FFZ H29 H29 H H 0 120.876 16.836 59.493 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FFZ C1 C(OC[6a])(H)3 +FFZ C12 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +FFZ C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +FFZ C16 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +FFZ C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +FFZ C10 C(NCH)(CC)(O) +FFZ C11 C(C[6a]C[6a]2)(NCH)(H)2 +FFZ C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +FFZ C15 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +FFZ C18 C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(N[6]N[6]){2|C<4>,4|C<3>,5|H<1>} +FFZ C19 C(N[6]C[6]N[6])(CH3)2(H) +FFZ C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +FFZ C20 C(CN[6]CH)(H)3 +FFZ C21 C(CN[6]CH)(H)3 +FFZ C22 C[6](C[6,6]C[6,6]C[6]H)(N[6]N[6]C)(O){1|C<4>,2|C<3>,3|H<1>} +FFZ C23 C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]N[6]O)(H){1|C<4>,1|N<2>,2|C<3>,3|H<1>} +FFZ C24 C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]H)(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>} +FFZ C25 C[6](C[6]C[6,6]HH)(C[6]C[6]H)(H){1|C<3>,1|C<4>,3|H<1>} +FFZ C26 C[6](C[6]C[6,6]HH)(C[6]C[6]H)(H){1|C<3>,1|C<4>,3|H<1>} +FFZ C27 C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]H)(H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>} +FFZ C28 C[6,6](C[6]C[6a]N[6])(C[6,6]C[6]2H)(C[6]C[6]HH)(H){1|N<3>,1|O<1>,3|C<3>,3|H<1>} +FFZ C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,2|C<3>} +FFZ C4 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +FFZ C5 C[6a](C[6]C[6,6]N[6])(C[6a]C[6a]H)2{1|C<2>,1|C<3>,1|N<3>,2|C<4>,2|H<1>} +FFZ C6 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +FFZ C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC){1|H<1>,2|C<3>} +FFZ C8 C(C[6a]C[6a]2)(CC) +FFZ C9 C(CC[6a])(CNO) +FFZ N1 N(CC[6a]HH)(CCO)(H) +FFZ N2 N[6](C[6]C[6,6]C[6a])(N[6]C[6]C){1|H<1>,1|O<1>,2|C<3>,2|C<4>} +FFZ N3 N[6](C[6]C[6,6]O)(N[6]C[6])(CCCH){1|C<3>,1|H<1>,2|C<4>} +FFZ O1 O(C[6a]C[6a]2)(CH3) +FFZ O2 O(CCN) +FFZ O3 O(C[6]C[6,6]N[6]) +FFZ H1 H(CHHO) +FFZ H2 H(CHHO) +FFZ H3 H(CHHO) +FFZ H4 H(C[6a]C[6a]2) +FFZ H5 H(C[6a]C[6a]2) +FFZ H6 H(C[6a]C[6a]2) +FFZ H7 H(CC[6a]HN) +FFZ H8 H(CC[6a]HN) +FFZ H9 H(C[6a]C[6a]2) +FFZ H10 H(C[6a]C[6a]2) +FFZ H11 H(CN[6]CC) +FFZ H12 H(CCHH) +FFZ H13 H(CCHH) +FFZ H14 H(CCHH) +FFZ H15 H(CCHH) +FFZ H16 H(CCHH) +FFZ H17 H(CCHH) +FFZ H18 H(C[6,6]C[6,6]C[6]2) +FFZ H19 H(C[6]C[6,6]C[6]H) +FFZ H20 H(C[6]C[6,6]C[6]H) +FFZ H21 H(C[6]C[6]2) +FFZ H22 H(C[6]C[6]2) +FFZ H23 H(C[6]C[6,6]C[6]H) +FFZ H24 H(C[6]C[6,6]C[6]H) +FFZ H25 H(C[6,6]C[6,6]C[6]2) +FFZ H26 H(C[6a]C[6a]2) +FFZ H27 H(C[6a]C[6a]2) +FFZ H28 H(C[6a]C[6a]2) +FFZ H29 H(NCC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FFZ C19 C21 SINGLE n 1.516 0.0148 1.516 0.0148 -FFZ C22 O3 DOUBLE n 1.219 0.0100 1.219 0.0100 -FFZ C19 N3 SINGLE n 1.483 0.0100 1.483 0.0100 -FFZ C19 C20 SINGLE n 1.516 0.0148 1.516 0.0148 -FFZ C22 N3 SINGLE n 1.361 0.0200 1.361 0.0200 -FFZ C22 C23 SINGLE n 1.498 0.0142 1.498 0.0142 -FFZ N2 N3 SINGLE n 1.360 0.0105 1.360 0.0105 -FFZ C23 C24 SINGLE n 1.531 0.0100 1.531 0.0100 -FFZ C24 C25 SINGLE n 1.489 0.0100 1.489 0.0100 -FFZ C23 C28 SINGLE n 1.540 0.0125 1.540 0.0125 -FFZ C16 C15 DOUBLE y 1.374 0.0127 1.374 0.0127 -FFZ C14 C15 SINGLE y 1.376 0.0124 1.376 0.0124 -FFZ C16 C17 SINGLE y 1.386 0.0100 1.386 0.0100 -FFZ C13 C14 DOUBLE y 1.386 0.0100 1.386 0.0100 -FFZ C12 C17 DOUBLE y 1.386 0.0100 1.386 0.0100 -FFZ C18 N2 DOUBLE n 1.287 0.0100 1.287 0.0100 -FFZ C12 C13 SINGLE y 1.386 0.0100 1.386 0.0100 -FFZ C25 C26 DOUBLE n 1.316 0.0100 1.316 0.0100 -FFZ C12 C11 SINGLE n 1.508 0.0100 1.508 0.0100 -FFZ C11 N1 SINGLE n 1.456 0.0101 1.456 0.0101 -FFZ C10 N1 SINGLE n 1.345 0.0116 1.345 0.0116 -FFZ C18 C28 SINGLE n 1.511 0.0174 1.511 0.0174 -FFZ C27 C28 SINGLE n 1.515 0.0200 1.515 0.0200 -FFZ C18 C5 SINGLE n 1.489 0.0100 1.489 0.0100 -FFZ C26 C27 SINGLE n 1.489 0.0100 1.489 0.0100 -FFZ C5 C6 DOUBLE y 1.392 0.0100 1.392 0.0100 -FFZ C6 C7 SINGLE y 1.394 0.0100 1.394 0.0100 -FFZ C10 C9 SINGLE n 1.421 0.0100 1.421 0.0100 -FFZ C10 O2 DOUBLE n 1.227 0.0100 1.227 0.0100 -FFZ C4 C5 SINGLE y 1.387 0.0100 1.387 0.0100 -FFZ C8 C9 TRIPLE n 1.195 0.0107 1.195 0.0107 -FFZ C7 C8 SINGLE n 1.434 0.0100 1.434 0.0100 -FFZ C2 C7 DOUBLE y 1.409 0.0100 1.409 0.0100 -FFZ C3 C4 DOUBLE y 1.382 0.0100 1.382 0.0100 -FFZ C2 C3 SINGLE y 1.387 0.0100 1.387 0.0100 -FFZ C2 O1 SINGLE n 1.369 0.0103 1.369 0.0103 -FFZ C1 O1 SINGLE n 1.424 0.0117 1.424 0.0117 -FFZ C1 H1 SINGLE n 1.089 0.0100 0.971 0.0157 -FFZ C1 H2 SINGLE n 1.089 0.0100 0.971 0.0157 -FFZ C1 H3 SINGLE n 1.089 0.0100 0.971 0.0157 -FFZ C13 H4 SINGLE n 1.082 0.0130 0.944 0.0174 -FFZ C16 H5 SINGLE n 1.082 0.0130 0.944 0.0175 -FFZ C17 H6 SINGLE n 1.082 0.0130 0.944 0.0174 -FFZ C11 H7 SINGLE n 1.089 0.0100 0.980 0.0169 -FFZ C11 H8 SINGLE n 1.089 0.0100 0.980 0.0169 -FFZ C14 H9 SINGLE n 1.082 0.0130 0.944 0.0175 -FFZ C15 H10 SINGLE n 1.082 0.0130 0.944 0.0161 -FFZ C19 H11 SINGLE n 1.089 0.0100 0.981 0.0189 -FFZ C20 H12 SINGLE n 1.089 0.0100 0.973 0.0146 -FFZ C20 H13 SINGLE n 1.089 0.0100 0.973 0.0146 -FFZ C20 H14 SINGLE n 1.089 0.0100 0.973 0.0146 -FFZ C21 H15 SINGLE n 1.089 0.0100 0.973 0.0146 -FFZ C21 H16 SINGLE n 1.089 0.0100 0.973 0.0146 -FFZ C21 H17 SINGLE n 1.089 0.0100 0.973 0.0146 -FFZ C23 H18 SINGLE n 1.089 0.0100 0.986 0.0127 -FFZ C24 H19 SINGLE n 1.089 0.0100 0.980 0.0200 -FFZ C24 H20 SINGLE n 1.089 0.0100 0.980 0.0200 -FFZ C25 H21 SINGLE n 1.082 0.0130 0.959 0.0144 -FFZ C26 H22 SINGLE n 1.082 0.0130 0.959 0.0144 -FFZ C27 H23 SINGLE n 1.089 0.0100 0.980 0.0200 -FFZ C27 H24 SINGLE n 1.089 0.0100 0.980 0.0200 -FFZ C28 H25 SINGLE n 1.089 0.0100 0.988 0.0146 -FFZ C3 H26 SINGLE n 1.082 0.0130 0.942 0.0170 -FFZ C4 H27 SINGLE n 1.082 0.0130 0.937 0.0101 -FFZ C6 H28 SINGLE n 1.082 0.0130 0.946 0.0152 -FFZ N1 H29 SINGLE n 1.016 0.0100 0.871 0.0200 +FFZ C19 C21 SINGLE n 1.515 0.0100 1.515 0.0100 +FFZ C22 O3 DOUBLE n 1.220 0.0100 1.220 0.0100 +FFZ C19 N3 SINGLE n 1.481 0.0100 1.481 0.0100 +FFZ C19 C20 SINGLE n 1.515 0.0100 1.515 0.0100 +FFZ C22 N3 SINGLE n 1.362 0.0200 1.362 0.0200 +FFZ C22 C23 SINGLE n 1.516 0.0115 1.516 0.0115 +FFZ N2 N3 SINGLE n 1.364 0.0177 1.364 0.0177 +FFZ C23 C24 SINGLE n 1.529 0.0100 1.529 0.0100 +FFZ C24 C25 SINGLE n 1.491 0.0100 1.491 0.0100 +FFZ C23 C28 SINGLE n 1.539 0.0137 1.539 0.0137 +FFZ C16 C15 DOUBLE y 1.375 0.0155 1.375 0.0155 +FFZ C14 C15 SINGLE y 1.376 0.0151 1.376 0.0151 +FFZ C16 C17 SINGLE y 1.386 0.0131 1.386 0.0131 +FFZ C13 C14 DOUBLE y 1.386 0.0131 1.386 0.0131 +FFZ C12 C17 DOUBLE y 1.386 0.0102 1.386 0.0102 +FFZ C18 N2 DOUBLE n 1.286 0.0100 1.286 0.0100 +FFZ C12 C13 SINGLE y 1.386 0.0102 1.386 0.0102 +FFZ C25 C26 DOUBLE n 1.317 0.0100 1.317 0.0100 +FFZ C12 C11 SINGLE n 1.509 0.0100 1.509 0.0100 +FFZ C11 N1 SINGLE n 1.457 0.0100 1.457 0.0100 +FFZ C10 N1 SINGLE n 1.345 0.0141 1.345 0.0141 +FFZ C18 C28 SINGLE n 1.512 0.0170 1.512 0.0170 +FFZ C27 C28 SINGLE n 1.529 0.0200 1.529 0.0200 +FFZ C18 C5 SINGLE n 1.489 0.0100 1.489 0.0100 +FFZ C26 C27 SINGLE n 1.491 0.0100 1.491 0.0100 +FFZ C5 C6 DOUBLE y 1.392 0.0100 1.392 0.0100 +FFZ C6 C7 SINGLE y 1.388 0.0100 1.388 0.0100 +FFZ C10 C9 SINGLE n 1.452 0.0108 1.452 0.0108 +FFZ C10 O2 DOUBLE n 1.225 0.0200 1.225 0.0200 +FFZ C4 C5 SINGLE y 1.387 0.0100 1.387 0.0100 +FFZ C8 C9 TRIPLE n 1.195 0.0100 1.195 0.0100 +FFZ C7 C8 SINGLE n 1.433 0.0177 1.433 0.0177 +FFZ C2 C7 DOUBLE y 1.404 0.0117 1.404 0.0117 +FFZ C3 C4 DOUBLE y 1.382 0.0101 1.382 0.0101 +FFZ C2 C3 SINGLE y 1.389 0.0100 1.389 0.0100 +FFZ C2 O1 SINGLE n 1.365 0.0100 1.365 0.0100 +FFZ C1 O1 SINGLE n 1.424 0.0142 1.424 0.0142 +FFZ C1 H1 SINGLE n 1.092 0.0100 0.971 0.0159 +FFZ C1 H2 SINGLE n 1.092 0.0100 0.971 0.0159 +FFZ C1 H3 SINGLE n 1.092 0.0100 0.971 0.0159 +FFZ C13 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +FFZ C16 H5 SINGLE n 1.085 0.0150 0.944 0.0180 +FFZ C17 H6 SINGLE n 1.085 0.0150 0.944 0.0143 +FFZ C11 H7 SINGLE n 1.092 0.0100 0.981 0.0141 +FFZ C11 H8 SINGLE n 1.092 0.0100 0.981 0.0141 +FFZ C14 H9 SINGLE n 1.085 0.0150 0.944 0.0180 +FFZ C15 H10 SINGLE n 1.085 0.0150 0.944 0.0170 +FFZ C19 H11 SINGLE n 1.092 0.0100 0.993 0.0140 +FFZ C20 H12 SINGLE n 1.092 0.0100 0.972 0.0148 +FFZ C20 H13 SINGLE n 1.092 0.0100 0.972 0.0148 +FFZ C20 H14 SINGLE n 1.092 0.0100 0.972 0.0148 +FFZ C21 H15 SINGLE n 1.092 0.0100 0.972 0.0148 +FFZ C21 H16 SINGLE n 1.092 0.0100 0.972 0.0148 +FFZ C21 H17 SINGLE n 1.092 0.0100 0.972 0.0148 +FFZ C23 H18 SINGLE n 1.092 0.0100 0.989 0.0190 +FFZ C24 H19 SINGLE n 1.092 0.0100 0.987 0.0195 +FFZ C24 H20 SINGLE n 1.092 0.0100 0.987 0.0195 +FFZ C25 H21 SINGLE n 1.085 0.0150 0.959 0.0144 +FFZ C26 H22 SINGLE n 1.085 0.0150 0.959 0.0144 +FFZ C27 H23 SINGLE n 1.092 0.0100 0.987 0.0195 +FFZ C27 H24 SINGLE n 1.092 0.0100 0.987 0.0195 +FFZ C28 H25 SINGLE n 1.092 0.0100 0.991 0.0164 +FFZ C3 H26 SINGLE n 1.085 0.0150 0.942 0.0176 +FFZ C4 H27 SINGLE n 1.085 0.0150 0.939 0.0103 +FFZ C6 H28 SINGLE n 1.085 0.0150 0.945 0.0181 +FFZ N1 H29 SINGLE n 1.013 0.0120 0.882 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -167,121 +236,122 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FFZ O1 C1 H1 109.428 1.50 -FFZ O1 C1 H2 109.428 1.50 -FFZ O1 C1 H3 109.428 1.50 -FFZ H1 C1 H2 109.509 1.50 -FFZ H1 C1 H3 109.509 1.50 -FFZ H2 C1 H3 109.509 1.50 -FFZ C17 C12 C13 118.580 1.50 -FFZ C17 C12 C11 120.710 1.50 -FFZ C13 C12 C11 120.710 1.50 -FFZ C14 C13 C12 120.442 1.50 -FFZ C14 C13 H4 119.815 1.50 -FFZ C12 C13 H4 119.742 1.50 -FFZ C15 C16 C17 120.273 1.50 -FFZ C15 C16 H5 119.909 1.50 -FFZ C17 C16 H5 119.818 1.50 -FFZ C16 C17 C12 120.442 1.50 -FFZ C16 C17 H6 119.815 1.50 -FFZ C12 C17 H6 119.742 1.50 -FFZ N1 C10 C9 116.359 3.00 -FFZ N1 C10 O2 124.164 1.50 -FFZ C9 C10 O2 119.477 3.00 -FFZ C12 C11 N1 113.142 1.52 -FFZ C12 C11 H7 109.073 1.50 -FFZ C12 C11 H8 109.073 1.50 -FFZ N1 C11 H7 108.921 1.50 -FFZ N1 C11 H8 108.921 1.50 -FFZ H7 C11 H8 107.860 1.50 -FFZ C15 C14 C13 120.273 1.50 -FFZ C15 C14 H9 119.909 1.50 -FFZ C13 C14 H9 119.818 1.50 -FFZ C16 C15 C14 119.997 1.50 -FFZ C16 C15 H10 119.998 1.50 -FFZ C14 C15 H10 119.998 1.50 -FFZ N2 C18 C28 124.358 3.00 -FFZ N2 C18 C5 116.871 1.50 -FFZ C28 C18 C5 118.770 1.50 -FFZ C21 C19 N3 110.019 1.50 -FFZ C21 C19 C20 112.347 1.50 -FFZ C21 C19 H11 108.064 1.50 -FFZ N3 C19 C20 110.019 1.50 -FFZ N3 C19 H11 107.713 1.50 -FFZ C20 C19 H11 108.064 1.50 -FFZ C7 C2 C3 119.916 1.50 -FFZ C7 C2 O1 115.994 1.50 -FFZ C3 C2 O1 124.090 1.50 -FFZ C19 C20 H12 109.467 1.50 -FFZ C19 C20 H13 109.467 1.50 -FFZ C19 C20 H14 109.467 1.50 -FFZ H12 C20 H13 109.406 1.50 -FFZ H12 C20 H14 109.406 1.50 -FFZ H13 C20 H14 109.406 1.50 -FFZ C19 C21 H15 109.467 1.50 -FFZ C19 C21 H16 109.467 1.50 -FFZ C19 C21 H17 109.467 1.50 -FFZ H15 C21 H16 109.406 1.50 -FFZ H15 C21 H17 109.406 1.50 -FFZ H16 C21 H17 109.406 1.50 -FFZ O3 C22 N3 120.744 1.61 -FFZ O3 C22 C23 121.875 1.84 -FFZ N3 C22 C23 117.381 1.50 -FFZ C22 C23 C24 111.345 2.16 -FFZ C22 C23 C28 110.086 2.10 -FFZ C22 C23 H18 107.973 1.50 -FFZ C24 C23 C28 110.815 2.54 -FFZ C24 C23 H18 107.164 1.50 -FFZ C28 C23 H18 107.113 1.50 -FFZ C23 C24 C25 111.797 1.50 -FFZ C23 C24 H19 109.041 1.50 -FFZ C23 C24 H20 109.041 1.50 -FFZ C25 C24 H19 109.278 1.50 -FFZ C25 C24 H20 109.278 1.50 -FFZ H19 C24 H20 107.755 1.50 -FFZ C24 C25 C26 123.737 1.50 -FFZ C24 C25 H21 117.389 1.98 -FFZ C26 C25 H21 118.874 1.50 -FFZ C25 C26 C27 123.737 1.50 -FFZ C25 C26 H22 118.874 1.50 -FFZ C27 C26 H22 117.389 1.98 -FFZ C28 C27 C26 113.278 1.50 -FFZ C28 C27 H23 108.849 1.50 -FFZ C28 C27 H24 108.849 1.50 -FFZ C26 C27 H23 109.278 1.50 -FFZ C26 C27 H24 109.278 1.50 -FFZ H23 C27 H24 107.755 1.50 -FFZ C23 C28 C18 110.086 2.10 -FFZ C23 C28 C27 110.815 2.54 -FFZ C23 C28 H25 107.823 1.88 -FFZ C18 C28 C27 110.883 2.77 -FFZ C18 C28 H25 107.441 1.66 -FFZ C27 C28 H25 108.231 1.50 -FFZ C4 C3 C2 120.181 1.50 -FFZ C4 C3 H26 119.909 1.50 -FFZ C2 C3 H26 119.910 1.50 -FFZ C5 C4 C3 120.641 1.50 -FFZ C5 C4 H27 119.775 1.50 -FFZ C3 C4 H27 119.584 1.50 -FFZ C18 C5 C6 120.372 3.00 -FFZ C18 C5 C4 120.372 3.00 -FFZ C6 C5 C4 119.255 1.50 -FFZ C5 C6 C7 120.326 1.50 -FFZ C5 C6 H28 119.775 1.50 -FFZ C7 C6 H28 119.898 1.50 -FFZ C6 C7 C8 120.422 1.50 -FFZ C6 C7 C2 119.680 1.50 -FFZ C8 C7 C2 119.899 1.50 -FFZ C9 C8 C7 176.823 1.86 -FFZ C10 C9 C8 176.276 2.23 -FFZ C11 N1 C10 121.295 1.67 -FFZ C11 N1 H29 119.106 1.50 -FFZ C10 N1 H29 119.599 1.94 -FFZ N3 N2 C18 116.138 2.00 -FFZ C19 N3 C22 119.603 1.66 -FFZ C19 N3 N2 115.714 1.50 -FFZ C22 N3 N2 124.684 2.47 -FFZ C2 O1 C1 118.009 1.50 +FFZ O1 C1 H1 109.437 1.50 +FFZ O1 C1 H2 109.437 1.50 +FFZ O1 C1 H3 109.437 1.50 +FFZ H1 C1 H2 109.501 1.55 +FFZ H1 C1 H3 109.501 1.55 +FFZ H2 C1 H3 109.501 1.55 +FFZ C17 C12 C13 118.568 1.50 +FFZ C17 C12 C11 120.716 1.67 +FFZ C13 C12 C11 120.716 1.67 +FFZ C14 C13 C12 120.461 1.50 +FFZ C14 C13 H4 119.807 1.50 +FFZ C12 C13 H4 119.732 1.50 +FFZ C15 C16 C17 120.272 1.50 +FFZ C15 C16 H5 119.919 1.50 +FFZ C17 C16 H5 119.809 1.50 +FFZ C16 C17 C12 120.461 1.50 +FFZ C16 C17 H6 119.807 1.50 +FFZ C12 C17 H6 119.732 1.50 +FFZ N1 C10 C9 116.494 3.00 +FFZ N1 C10 O2 123.954 1.50 +FFZ C9 C10 O2 119.553 1.50 +FFZ C12 C11 N1 113.098 2.90 +FFZ C12 C11 H7 109.042 1.50 +FFZ C12 C11 H8 109.042 1.50 +FFZ N1 C11 H7 108.941 1.50 +FFZ N1 C11 H8 108.941 1.50 +FFZ H7 C11 H8 107.905 1.50 +FFZ C15 C14 C13 120.272 1.50 +FFZ C15 C14 H9 119.919 1.50 +FFZ C13 C14 H9 119.809 1.50 +FFZ C16 C15 C14 119.965 1.50 +FFZ C16 C15 H10 120.018 1.50 +FFZ C14 C15 H10 120.018 1.50 +FFZ N2 C18 C28 124.725 3.00 +FFZ N2 C18 C5 117.213 2.55 +FFZ C28 C18 C5 118.063 3.00 +FFZ C21 C19 N3 109.869 1.50 +FFZ C21 C19 C20 112.468 1.50 +FFZ C21 C19 H11 108.289 1.50 +FFZ N3 C19 C20 109.869 1.50 +FFZ N3 C19 H11 107.625 1.76 +FFZ C20 C19 H11 108.289 1.50 +FFZ C7 C2 C3 119.827 1.50 +FFZ C7 C2 O1 116.060 1.83 +FFZ C3 C2 O1 124.113 1.50 +FFZ C19 C20 H12 109.469 1.50 +FFZ C19 C20 H13 109.469 1.50 +FFZ C19 C20 H14 109.469 1.50 +FFZ H12 C20 H13 109.419 1.50 +FFZ H12 C20 H14 109.419 1.50 +FFZ H13 C20 H14 109.419 1.50 +FFZ C19 C21 H15 109.469 1.50 +FFZ C19 C21 H16 109.469 1.50 +FFZ C19 C21 H17 109.469 1.50 +FFZ H15 C21 H16 109.419 1.50 +FFZ H15 C21 H17 109.419 1.50 +FFZ H16 C21 H17 109.419 1.50 +FFZ O3 C22 N3 120.997 2.87 +FFZ O3 C22 C23 121.692 3.00 +FFZ N3 C22 C23 117.311 2.21 +FFZ C22 C23 C24 111.858 2.63 +FFZ C22 C23 C28 111.734 1.50 +FFZ C22 C23 H18 107.675 2.21 +FFZ C24 C23 C28 110.849 3.00 +FFZ C24 C23 H18 107.401 1.50 +FFZ C28 C23 H18 107.435 1.50 +FFZ C23 C24 C25 111.656 1.50 +FFZ C23 C24 H19 109.209 1.50 +FFZ C23 C24 H20 109.209 1.50 +FFZ C25 C24 H19 109.237 1.50 +FFZ C25 C24 H20 109.237 1.50 +FFZ H19 C24 H20 107.867 1.52 +FFZ C24 C25 C26 123.466 1.50 +FFZ C24 C25 H21 117.799 2.05 +FFZ C26 C25 H21 118.735 2.75 +FFZ C25 C26 C27 123.466 1.50 +FFZ C25 C26 H22 118.735 2.75 +FFZ C27 C26 H22 117.799 2.05 +FFZ C28 C27 C26 113.141 1.50 +FFZ C28 C27 H23 108.996 1.50 +FFZ C28 C27 H24 108.996 1.50 +FFZ C26 C27 H23 109.237 1.50 +FFZ C26 C27 H24 109.237 1.50 +FFZ H23 C27 H24 107.867 1.52 +FFZ C23 C28 C18 109.988 3.00 +FFZ C23 C28 C27 108.483 3.00 +FFZ C23 C28 H25 107.842 2.66 +FFZ C18 C28 C27 110.958 3.00 +FFZ C18 C28 H25 107.560 3.00 +FFZ C27 C28 H25 108.119 1.50 +FFZ C4 C3 C2 120.178 1.50 +FFZ C4 C3 H26 119.915 1.50 +FFZ C2 C3 H26 119.907 1.50 +FFZ C5 C4 C3 120.601 1.50 +FFZ C5 C4 H27 119.855 1.50 +FFZ C3 C4 H27 119.544 1.50 +FFZ C18 C5 C6 120.370 3.00 +FFZ C18 C5 C4 120.370 3.00 +FFZ C6 C5 C4 119.260 1.50 +FFZ C5 C6 C7 120.317 1.50 +FFZ C5 C6 H28 119.807 1.50 +FFZ C7 C6 H28 119.876 1.50 +FFZ C6 C7 C8 120.281 1.67 +FFZ C6 C7 C2 119.816 1.50 +FFZ C8 C7 C2 119.904 2.50 +FFZ C9 C8 C7 180.000 3.00 +FFZ C10 C9 C8 180.000 3.00 +FFZ C11 N1 C10 121.393 2.93 +FFZ C11 N1 H29 119.051 3.00 +FFZ C10 N1 H29 119.557 3.00 +FFZ N3 N2 C18 116.224 3.00 +FFZ C19 N3 C22 119.916 3.00 +FFZ C19 N3 N2 115.739 1.58 +FFZ C22 N3 N2 124.345 3.00 +FFZ C2 O1 C1 117.934 2.75 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -292,41 +362,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FFZ sp3_sp3_47 H1 C1 O1 C2 -60.000 10.0 3 -FFZ sp3_sp3_37 C21 C19 C20 H12 180.000 10.0 3 -FFZ sp3_sp3_31 C20 C19 C21 H15 60.000 10.0 3 -FFZ sp2_sp3_20 C22 N3 C19 C21 -90.000 10.0 6 -FFZ const_47 O1 C2 C3 C4 180.000 10.0 2 -FFZ const_24 O1 C2 C7 C8 0.000 10.0 2 -FFZ sp2_sp2_21 C7 C2 O1 C1 180.000 5.0 2 -FFZ sp2_sp3_5 O3 C22 C23 C24 -60.000 10.0 6 -FFZ sp2_sp2_8 O3 C22 N3 C19 0.000 5.0 2 -FFZ sp3_sp3_13 C22 C23 C24 C25 -60.000 10.0 3 -FFZ sp3_sp3_1 C22 C23 C28 C18 60.000 10.0 3 -FFZ sp2_sp3_7 C26 C25 C24 C23 0.000 10.0 6 -FFZ sp2_sp2_9 C24 C25 C26 C27 0.000 5.0 2 -FFZ sp2_sp3_13 C25 C26 C27 C28 0.000 10.0 6 -FFZ sp3_sp3_19 C26 C27 C28 C23 60.000 10.0 3 -FFZ const_43 C11 C12 C13 C14 180.000 10.0 2 -FFZ const_sp2_sp2_3 C11 C12 C17 C16 180.000 5.0 2 -FFZ sp2_sp3_26 C17 C12 C11 N1 -90.000 10.0 6 -FFZ const_37 C2 C3 C4 C5 0.000 10.0 2 -FFZ const_34 C3 C4 C5 C18 180.000 10.0 2 -FFZ const_31 C18 C5 C6 C7 180.000 10.0 2 -FFZ const_26 C5 C6 C7 C8 180.000 10.0 2 -FFZ other_tor_4 C9 C8 C7 C6 90.000 10.0 1 -FFZ other_tor_3 C7 C8 C9 C10 180.000 10.0 1 -FFZ sp2_sp2_4 C18 N2 N3 C19 180.000 5.0 2 -FFZ const_17 C12 C13 C14 C15 0.000 10.0 2 -FFZ const_sp2_sp2_5 C15 C16 C17 C12 0.000 5.0 2 -FFZ const_sp2_sp2_9 C14 C15 C16 C17 0.000 5.0 2 -FFZ other_tor_1 C8 C9 C10 N1 90.000 10.0 1 -FFZ sp2_sp2_13 C9 C10 N1 C11 180.000 5.0 2 -FFZ sp2_sp3_32 C10 N1 C11 C12 120.000 10.0 6 -FFZ const_13 C13 C14 C15 C16 0.000 10.0 2 -FFZ sp2_sp3_37 N2 C18 C28 C23 0.000 10.0 6 -FFZ sp2_sp2_19 N2 C18 C5 C6 0.000 5.0 2 -FFZ sp2_sp2_1 C28 C18 N2 N3 0.000 5.0 2 +FFZ sp2_sp3_1 H1 C1 O1 C2 -60.000 20.0 3 +FFZ sp3_sp3_1 C21 C19 C20 H12 180.000 10.0 3 +FFZ sp3_sp3_2 C20 C19 C21 H15 60.000 10.0 3 +FFZ sp2_sp3_2 C22 N3 C19 C21 -90.000 20.0 6 +FFZ const_0 O1 C2 C3 C4 180.000 0.0 1 +FFZ const_1 O1 C2 C7 C8 0.000 0.0 1 +FFZ sp2_sp2_1 C7 C2 O1 C1 180.000 5.0 2 +FFZ sp2_sp3_3 O3 C22 C23 C24 -60.000 20.0 6 +FFZ sp2_sp2_2 O3 C22 N3 C19 0.000 5.0 1 +FFZ sp3_sp3_3 C22 C23 C24 C25 -60.000 10.0 3 +FFZ sp3_sp3_4 C22 C23 C28 C18 60.000 10.0 3 +FFZ sp2_sp3_4 C26 C25 C24 C23 0.000 20.0 6 +FFZ sp2_sp2_3 C24 C25 C26 C27 0.000 5.0 1 +FFZ sp2_sp3_5 C25 C26 C27 C28 0.000 20.0 6 +FFZ sp3_sp3_5 C26 C27 C28 C23 60.000 10.0 3 +FFZ const_2 C11 C12 C13 C14 180.000 0.0 1 +FFZ const_3 C11 C12 C17 C16 180.000 0.0 1 +FFZ sp2_sp3_6 C17 C12 C11 N1 -90.000 20.0 6 +FFZ const_4 C2 C3 C4 C5 0.000 0.0 1 +FFZ const_5 C3 C4 C5 C18 180.000 0.0 1 +FFZ const_6 C18 C5 C6 C7 180.000 0.0 1 +FFZ const_7 C5 C6 C7 C8 180.000 0.0 1 +FFZ sp2_sp2_4 C18 N2 N3 C19 180.000 5.0 1 +FFZ const_8 C12 C13 C14 C15 0.000 0.0 1 +FFZ const_9 C15 C16 C17 C12 0.000 0.0 1 +FFZ const_10 C14 C15 C16 C17 0.000 0.0 1 +FFZ sp2_sp2_5 C9 C10 N1 C11 180.000 5.0 2 +FFZ sp2_sp3_7 C10 N1 C11 C12 120.000 20.0 6 +FFZ const_11 C13 C14 C15 C16 0.000 0.0 1 +FFZ sp2_sp3_8 N2 C18 C28 C23 0.000 20.0 6 +FFZ sp2_sp2_6 N2 C18 C5 C6 0.000 5.0 2 +FFZ sp2_sp2_7 C28 C18 N2 N3 0.000 5.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -335,85 +403,118 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -FFZ chir_1 C19 N3 C21 C20 both -FFZ chir_2 C23 C22 C28 C24 negative -FFZ chir_3 C28 C18 C23 C27 positive +FFZ chir_1 C23 C22 C28 C24 negative +FFZ chir_2 C28 C18 C23 C27 positive +FFZ chir_3 C19 N3 C21 C20 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FFZ plan-1 C18 0.020 -FFZ plan-1 C2 0.020 -FFZ plan-1 C3 0.020 -FFZ plan-1 C4 0.020 -FFZ plan-1 C5 0.020 -FFZ plan-1 C6 0.020 -FFZ plan-1 C7 0.020 -FFZ plan-1 C8 0.020 -FFZ plan-1 H26 0.020 -FFZ plan-1 H27 0.020 -FFZ plan-1 H28 0.020 -FFZ plan-1 O1 0.020 -FFZ plan-2 C11 0.020 -FFZ plan-2 C12 0.020 -FFZ plan-2 C13 0.020 -FFZ plan-2 C14 0.020 -FFZ plan-2 C15 0.020 -FFZ plan-2 C16 0.020 -FFZ plan-2 C17 0.020 -FFZ plan-2 H10 0.020 -FFZ plan-2 H4 0.020 -FFZ plan-2 H5 0.020 -FFZ plan-2 H6 0.020 -FFZ plan-2 H9 0.020 -FFZ plan-3 C10 0.020 -FFZ plan-3 C9 0.020 -FFZ plan-3 N1 0.020 -FFZ plan-3 O2 0.020 -FFZ plan-4 C18 0.020 -FFZ plan-4 C28 0.020 -FFZ plan-4 C5 0.020 -FFZ plan-4 N2 0.020 -FFZ plan-5 C22 0.020 -FFZ plan-5 C23 0.020 -FFZ plan-5 N3 0.020 -FFZ plan-5 O3 0.020 -FFZ plan-6 C24 0.020 -FFZ plan-6 C25 0.020 -FFZ plan-6 C26 0.020 -FFZ plan-6 H21 0.020 -FFZ plan-7 C25 0.020 -FFZ plan-7 C26 0.020 -FFZ plan-7 C27 0.020 -FFZ plan-7 H22 0.020 -FFZ plan-8 C10 0.020 -FFZ plan-8 C11 0.020 -FFZ plan-8 H29 0.020 -FFZ plan-8 N1 0.020 -FFZ plan-9 C19 0.020 -FFZ plan-9 C22 0.020 -FFZ plan-9 N2 0.020 -FFZ plan-9 N3 0.020 +FFZ plan-1 C18 0.020 +FFZ plan-1 C2 0.020 +FFZ plan-1 C3 0.020 +FFZ plan-1 C4 0.020 +FFZ plan-1 C5 0.020 +FFZ plan-1 C6 0.020 +FFZ plan-1 C7 0.020 +FFZ plan-1 C8 0.020 +FFZ plan-1 H26 0.020 +FFZ plan-1 H27 0.020 +FFZ plan-1 H28 0.020 +FFZ plan-1 O1 0.020 +FFZ plan-2 C11 0.020 +FFZ plan-2 C12 0.020 +FFZ plan-2 C13 0.020 +FFZ plan-2 C14 0.020 +FFZ plan-2 C15 0.020 +FFZ plan-2 C16 0.020 +FFZ plan-2 C17 0.020 +FFZ plan-2 H10 0.020 +FFZ plan-2 H4 0.020 +FFZ plan-2 H5 0.020 +FFZ plan-2 H6 0.020 +FFZ plan-2 H9 0.020 +FFZ plan-3 C10 0.020 +FFZ plan-3 C9 0.020 +FFZ plan-3 N1 0.020 +FFZ plan-3 O2 0.020 +FFZ plan-4 C18 0.020 +FFZ plan-4 C28 0.020 +FFZ plan-4 C5 0.020 +FFZ plan-4 N2 0.020 +FFZ plan-5 C22 0.020 +FFZ plan-5 C23 0.020 +FFZ plan-5 N3 0.020 +FFZ plan-5 O3 0.020 +FFZ plan-6 C24 0.020 +FFZ plan-6 C25 0.020 +FFZ plan-6 C26 0.020 +FFZ plan-6 H21 0.020 +FFZ plan-7 C25 0.020 +FFZ plan-7 C26 0.020 +FFZ plan-7 C27 0.020 +FFZ plan-7 H22 0.020 +FFZ plan-8 C10 0.020 +FFZ plan-8 C11 0.020 +FFZ plan-8 H29 0.020 +FFZ plan-8 N1 0.020 +FFZ plan-9 C19 0.020 +FFZ plan-9 C22 0.020 +FFZ plan-9 N2 0.020 +FFZ plan-9 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FFZ ring-1 C2 YES +FFZ ring-1 C3 YES +FFZ ring-1 C4 YES +FFZ ring-1 C5 YES +FFZ ring-1 C6 YES +FFZ ring-1 C7 YES +FFZ ring-2 C18 NO +FFZ ring-2 C22 NO +FFZ ring-2 C23 NO +FFZ ring-2 C28 NO +FFZ ring-2 N2 NO +FFZ ring-2 N3 NO +FFZ ring-3 C23 NO +FFZ ring-3 C24 NO +FFZ ring-3 C25 NO +FFZ ring-3 C26 NO +FFZ ring-3 C27 NO +FFZ ring-3 C28 NO +FFZ ring-4 C12 YES +FFZ ring-4 C13 YES +FFZ ring-4 C16 YES +FFZ ring-4 C17 YES +FFZ ring-4 C14 YES +FFZ ring-4 C15 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -FFZ SMILES ACDLabs 12.01 COc3ccc(C=1C2C(C(N(C(C)C)N=1)=O)CC=CC2)cc3C#CC(=O)NCc4ccccc4 -FFZ InChI InChI 1.03 InChI=1S/C28H29N3O3/c1-19(2)31-28(33)24-12-8-7-11-23(24)27(30-31)22-13-15-25(34-3)21(17-22)14-16-26(32)29-18-20-9-5-4-6-10-20/h4-10,13,15,17,19,23-24H,11-12,18H2,1-3H3,(H,29,32)/t23-,24+/m0/s1 -FFZ InChIKey InChI 1.03 CNKULZYKNGMIIR-BJKOFHAPSA-N -FFZ SMILES_CANONICAL CACTVS 3.385 COc1ccc(cc1C#CC(=O)NCc2ccccc2)C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H]34 -FFZ SMILES CACTVS 3.385 COc1ccc(cc1C#CC(=O)NCc2ccccc2)C3=NN(C(C)C)C(=O)[CH]4CC=CC[CH]34 -FFZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC(C)N1C(=O)[C@@H]2CC=CC[C@@H]2C(=N1)c3ccc(c(c3)C#CC(=O)NCc4ccccc4)OC -FFZ SMILES "OpenEye OEToolkits" 2.0.7 CC(C)N1C(=O)C2CC=CCC2C(=N1)c3ccc(c(c3)C#CC(=O)NCc4ccccc4)OC +FFZ SMILES ACDLabs 12.01 "COc3ccc(C=1C2C(C(N(C(C)C)N=1)=O)CC=CC2)cc3C#CC(=O)NCc4ccccc4" +FFZ InChI InChI 1.03 "InChI=1S/C28H29N3O3/c1-19(2)31-28(33)24-12-8-7-11-23(24)27(30-31)22-13-15-25(34-3)21(17-22)14-16-26(32)29-18-20-9-5-4-6-10-20/h4-10,13,15,17,19,23-24H,11-12,18H2,1-3H3,(H,29,32)/t23-,24+/m0/s1" +FFZ InChIKey InChI 1.03 CNKULZYKNGMIIR-BJKOFHAPSA-N +FFZ SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1C#CC(=O)NCc2ccccc2)C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H]34" +FFZ SMILES CACTVS 3.385 "COc1ccc(cc1C#CC(=O)NCc2ccccc2)C3=NN(C(C)C)C(=O)[CH]4CC=CC[CH]34" +FFZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)N1C(=O)[C@@H]2CC=CC[C@@H]2C(=N1)c3ccc(c(c3)C#CC(=O)NCc4ccccc4)OC" +FFZ SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)N1C(=O)C2CC=CCC2C(=N1)c3ccc(c(c3)C#CC(=O)NCc4ccccc4)OC" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FFZ acedrg 243 "dictionary generator" -FFZ acedrg_database 11 "data source" -FFZ rdkit 2017.03.2 "Chemoinformatics tool" -FFZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FFZ acedrg 326 "dictionary generator" +FFZ acedrg_database 12 "data source" +FFZ rdkit 2023.03.3 "Chemoinformatics tool" +FFZ servalcat 0.4.120 'optimization tool' diff --git a/f/FGF.cif b/f/FGF.cif index 0ca1689a4..bf00e9662 100644 --- a/f/FGF.cif +++ b/f/FGF.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,166 +7,240 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FGF FGF N-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-7-methanoyl-6-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide NON-POLYMER 67 37 . -# +FGF FGF "N-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-7-methanoyl-6-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide" NON-POLYMER 67 37 . + data_comp_FGF -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FGF O O O 0 87.727 1.142 91.799 -FGF C C CR6 0 87.725 2.091 92.594 -FGF CA C CH2 0 86.991 1.932 93.894 -FGF N N NT 0 86.503 3.213 94.408 -FGF CAT C CH3 0 85.789 3.022 95.667 -FGF CAP C CH2 0 87.614 4.155 94.575 -FGF CAO C CH2 0 88.319 4.421 93.260 -FGF NAN N NR6 0 88.341 3.266 92.354 -FGF CAM C CH2 0 89.080 3.476 91.093 -FGF CAA C CR6 0 88.205 3.798 89.895 -FGF CAB C CR16 0 86.880 4.201 90.068 -FGF CAF C CR6 0 88.705 3.722 88.581 -FGF CAL C C1 0 90.115 3.310 88.279 -FGF OAV O O 0 91.091 3.991 88.506 -FGF NAE N NRD6 0 87.950 4.011 87.522 -FGF CAD C CR66 0 86.665 4.393 87.675 -FGF CAC C CR66 0 86.090 4.493 88.955 -FGF CAG C CH2 0 84.656 4.935 89.087 -FGF CAH C CH2 0 84.324 5.996 88.054 -FGF CAI C CH2 0 84.832 5.730 86.632 -FGF NAJ N NR6 0 85.888 4.694 86.519 -FGF CAK C C 0 86.088 4.119 85.248 -FGF OAX O O 0 85.592 4.655 84.250 -FGF NAW N NH1 0 86.765 2.934 85.147 -FGF CAY C CR6 0 87.464 2.419 84.040 -FGF CAZ C CR16 0 86.879 2.266 82.778 -FGF NBD N NRD6 0 88.734 2.062 84.290 -FGF CBC C CR16 0 89.465 1.555 83.289 -FGF CBB C CR6 0 88.965 1.373 81.996 -FGF CBE C CSP 0 89.841 0.817 80.996 -FGF NBF N NSP 0 90.503 0.346 80.180 -FGF CBA C CR6 0 87.629 1.740 81.731 -FGF NBG N NH1 0 87.092 1.584 80.480 -FGF CBH C CH2 0 85.780 1.025 80.213 -FGF CBI C CH2 0 85.616 -0.365 80.798 -FGF OBJ O O2 0 85.037 -0.261 82.083 -FGF CBK C CH3 0 84.793 -1.525 82.680 -FGF H1 H H 0 86.244 1.329 93.754 -FGF H2 H H 0 87.591 1.528 94.539 -FGF H4 H H 0 85.047 2.404 95.531 -FGF H5 H H 0 85.443 3.878 95.979 -FGF H6 H H 0 86.398 2.656 96.335 -FGF H7 H H 0 88.254 3.789 95.217 -FGF H8 H H 0 87.273 4.998 94.934 -FGF H9 H H 0 89.239 4.693 93.446 -FGF H10 H H 0 87.875 5.165 92.807 -FGF H11 H H 0 89.604 2.665 90.899 -FGF H12 H H 0 89.721 4.214 91.219 -FGF H13 H H 0 86.511 4.267 90.932 -FGF H14 H H 0 90.233 2.455 87.884 -FGF H17 H H 0 84.508 5.292 89.989 -FGF H18 H H 0 84.066 4.161 88.968 -FGF H19 H H 0 84.697 6.855 88.339 -FGF H20 H H 0 83.353 6.103 87.999 -FGF H21 H H 0 85.179 6.568 86.265 -FGF H22 H H 0 84.065 5.463 86.087 -FGF H23 H H 0 86.744 2.402 85.839 -FGF H24 H H 0 85.984 2.522 82.630 -FGF H25 H H 0 90.358 1.309 83.469 -FGF H26 H H 0 87.564 1.861 79.791 -FGF H27 H H 0 85.641 0.982 79.241 -FGF H28 H H 0 85.093 1.620 80.588 -FGF H29 H H 0 86.489 -0.807 80.861 -FGF H30 H H 0 85.039 -0.904 80.215 -FGF H31 H H 0 84.417 -1.395 83.566 -FGF H32 H H 0 85.627 -2.017 82.752 -FGF H33 H H 0 84.166 -2.026 82.134 +FGF O O1 O O 0 88.204 1.522 92.029 +FGF C C1 C CR6 0 87.994 2.472 92.798 +FGF CA C2 C CH2 0 87.191 2.199 94.049 +FGF N N1 N N30 0 86.557 3.415 94.572 +FGF CAT C3 C CH3 0 85.755 3.147 95.778 +FGF CAP C4 C CH2 0 87.524 4.512 94.776 +FGF CAO C5 C CH2 0 88.239 4.877 93.489 +FGF NAN N2 N NH0 0 88.436 3.746 92.562 +FGF CAM C6 C CH2 0 89.165 4.040 91.308 +FGF CAA C7 C CR6 0 88.334 4.031 90.002 +FGF CAB C8 C CR16 0 86.987 4.375 90.079 +FGF CAF C9 C CR6 0 88.826 3.730 88.707 +FGF CAL C10 C C1 0 90.206 3.343 88.324 +FGF OAV O2 O O 0 91.158 3.274 89.050 +FGF NAE N3 N N20 0 88.036 3.752 87.626 +FGF CAD C11 C CR66 0 86.728 4.073 87.714 +FGF CAC C12 C CR66 0 86.173 4.399 88.955 +FGF CAG C13 C CH2 0 84.717 4.763 89.091 +FGF CAH C14 C CH2 0 84.136 5.340 87.821 +FGF CAI C15 C CH2 0 84.492 4.502 86.613 +FGF NAJ N4 N NH0 0 85.919 4.092 86.504 +FGF CAK C16 C C 0 86.388 3.798 85.225 +FGF OAX O3 O O 0 85.773 4.204 84.233 +FGF NAW N5 N NH1 0 87.463 2.955 85.029 +FGF CAY C17 C CR6 0 87.931 2.253 83.899 +FGF CAZ C18 C CR16 0 87.229 2.068 82.711 +FGF NBD N6 N N20 0 89.177 1.795 84.056 +FGF CBC C19 C CR16 0 89.747 1.124 83.063 +FGF CBB C20 C CR6 0 89.118 0.879 81.847 +FGF CBE C21 C CSP 0 89.821 0.140 80.835 +FGF NBF N7 N NSP 0 90.378 -0.447 80.027 +FGF CBA C22 C CR6 0 87.800 1.356 81.649 +FGF NBG N8 N NH1 0 87.156 1.123 80.439 +FGF CBH C23 C CH2 0 85.800 1.429 79.996 +FGF CBI C24 C CH2 0 84.844 0.296 80.284 +FGF OBJ O4 O O2 0 84.809 0.069 81.693 +FGF CBK C25 C CH3 0 84.301 -1.176 82.156 +FGF H1 H1 H H 0 87.787 1.818 94.710 +FGF H2 H2 H H 0 86.515 1.544 93.828 +FGF H4 H4 H H 0 85.098 2.440 95.590 +FGF H5 H5 H H 0 85.274 3.961 96.044 +FGF H6 H6 H H 0 86.338 2.858 96.516 +FGF H7 H7 H H 0 87.052 5.308 95.111 +FGF H8 H8 H H 0 88.190 4.251 95.452 +FGF H9 H9 H H 0 87.722 5.574 93.031 +FGF H10 H10 H H 0 89.115 5.258 93.715 +FGF H11 H11 H H 0 89.612 4.914 91.389 +FGF H12 H12 H H 0 89.893 3.390 91.228 +FGF H13 H13 H H 0 86.611 4.590 90.918 +FGF H14 H14 H H 0 90.352 3.127 87.406 +FGF H17 H17 H H 0 84.207 3.962 89.343 +FGF H18 H18 H H 0 84.612 5.419 89.816 +FGF H19 H19 H H 0 83.161 5.388 87.899 +FGF H20 H20 H H 0 84.476 6.249 87.689 +FGF H21 H21 H H 0 83.938 3.692 86.626 +FGF H22 H22 H H 0 84.238 5.014 85.816 +FGF H23 H23 H H 0 87.960 2.818 85.733 +FGF H24 H24 H H 0 86.345 2.402 82.626 +FGF H25 H25 H H 0 90.624 0.800 83.191 +FGF H26 H26 H H 0 87.622 0.735 79.810 +FGF H27 H27 H H 0 85.481 2.248 80.440 +FGF H28 H28 H H 0 85.811 1.602 79.027 +FGF H29 H29 H H 0 85.141 -0.515 79.810 +FGF H30 H30 H H 0 83.945 0.528 79.961 +FGF H31 H31 H H 0 84.321 -1.189 83.124 +FGF H32 H32 H H 0 84.851 -1.901 81.821 +FGF H33 H33 H H 0 83.385 -1.291 81.858 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FGF O O(C[6]C[6]N[6]) +FGF C C[6](C[6]N[6]HH)(N[6]C[6]C)(O){2|C<4>,2|H<1>} +FGF CA C[6](C[6]N[6]O)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +FGF N N[6](C[6]C[6]HH)2(CH3){1|N<3>,1|O<1>,2|H<1>} +FGF CAT C(N[6]C[6]2)(H)3 +FGF CAP C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +FGF CAO C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|O<1>,2|C<4>} +FGF NAN N[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]HH){1|N<3>,4|H<1>} +FGF CAM C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +FGF CAA C[6a](C[6a]C[6,6a]H)(C[6a]N[6a]C)(CN[6]HH){1|C<3>,1|C<4>} +FGF CAB C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|N<2>,1|N<3>,2|H<1>} +FGF CAF C[6a](N[6a]C[6,6a])(C[6a]C[6a]C)(CHO){1|C<3>,1|H<1>,1|N<3>} +FGF CAL C(C[6a]C[6a]N[6a])(H)(O) +FGF OAV O(CC[6a]H) +FGF NAE N[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]C){2|C<3>,3|C<4>} +FGF CAD C[6,6a](C[6,6a]C[6a]C[6])(N[6a]C[6a])(N[6]C[6]C){1|C<4>,2|C<3>,5|H<1>} +FGF CAC C[6,6a](C[6,6a]N[6a]N[6])(C[6a]C[6a]H)(C[6]C[6]HH){2|C<3>,2|C<4>,2|H<1>} +FGF CAG C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(H)2{1|C<3>,1|N<2>,1|N<3>,3|H<1>} +FGF CAH C[6](C[6]C[6,6a]HH)(C[6]N[6]HH)(H)2{3|C<3>} +FGF CAI C[6](N[6]C[6,6a]C)(C[6]C[6]HH)(H)2{1|C<3>,1|N<2>,2|H<1>} +FGF NAJ N[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6]HH)(CNO){1|C<4>,2|C<3>,2|H<1>} +FGF CAK C(N[6]C[6,6a]C[6])(NC[6a]H)(O) +FGF OAX O(CN[6]N) +FGF NAW N(C[6a]C[6a]N[6a])(CN[6]O)(H) +FGF CAY C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NCH){1|C<3>,1|H<1>,1|N<3>} +FGF CAZ C[6a](C[6a]C[6a]N)(C[6a]N[6a]N)(H){1|C<2>,1|C<3>} +FGF NBD N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<2>,1|C<3>,1|H<1>} +FGF CBC C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,2|N<3>} +FGF CBB C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(CN){1|C<3>,1|H<1>} +FGF CBE C(C[6a]C[6a]2)(N) +FGF NBF N(CC[6a]) +FGF CBA C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCH){1|H<1>,1|N<2>,1|N<3>} +FGF NBG N(C[6a]C[6a]2)(CCHH)(H) +FGF CBH C(NC[6a]H)(CHHO)(H)2 +FGF CBI C(CHHN)(OC)(H)2 +FGF OBJ O(CCHH)(CH3) +FGF CBK C(OC)(H)3 +FGF H1 H(C[6]C[6]N[6]H) +FGF H2 H(C[6]C[6]N[6]H) +FGF H4 H(CN[6]HH) +FGF H5 H(CN[6]HH) +FGF H6 H(CN[6]HH) +FGF H7 H(C[6]C[6]N[6]H) +FGF H8 H(C[6]C[6]N[6]H) +FGF H9 H(C[6]C[6]N[6]H) +FGF H10 H(C[6]C[6]N[6]H) +FGF H11 H(CC[6a]N[6]H) +FGF H12 H(CC[6a]N[6]H) +FGF H13 H(C[6a]C[6,6a]C[6a]) +FGF H14 H(CC[6a]O) +FGF H17 H(C[6]C[6,6a]C[6]H) +FGF H18 H(C[6]C[6,6a]C[6]H) +FGF H19 H(C[6]C[6]2H) +FGF H20 H(C[6]C[6]2H) +FGF H21 H(C[6]C[6]N[6]H) +FGF H22 H(C[6]C[6]N[6]H) +FGF H23 H(NC[6a]C) +FGF H24 H(C[6a]C[6a]2) +FGF H25 H(C[6a]C[6a]N[6a]) +FGF H26 H(NC[6a]C) +FGF H27 H(CCHN) +FGF H28 H(CCHN) +FGF H29 H(CCHO) +FGF H30 H(CCHO) +FGF H31 H(CHHO) +FGF H32 H(CHHO) +FGF H33 H(CHHO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FGF CBH CBI SINGLE n 1.511 0.0200 1.511 0.0200 -FGF CBI OBJ SINGLE n 1.408 0.0182 1.408 0.0182 -FGF CBE NBF TRIPLE n 1.149 0.0200 1.149 0.0200 -FGF NBG CBH SINGLE n 1.449 0.0100 1.449 0.0100 -FGF OBJ CBK SINGLE n 1.415 0.0200 1.415 0.0200 -FGF CBB CBE SINGLE n 1.440 0.0102 1.440 0.0102 -FGF CBA NBG SINGLE n 1.361 0.0179 1.361 0.0179 -FGF CBB CBA SINGLE y 1.407 0.0100 1.407 0.0100 -FGF CBC CBB DOUBLE y 1.395 0.0100 1.395 0.0100 -FGF CAZ CBA DOUBLE y 1.385 0.0135 1.385 0.0135 -FGF NBD CBC SINGLE y 1.334 0.0106 1.334 0.0106 -FGF CAY CAZ SINGLE y 1.394 0.0105 1.394 0.0105 -FGF CAY NBD DOUBLE y 1.337 0.0100 1.337 0.0100 -FGF NAW CAY SINGLE n 1.403 0.0134 1.403 0.0134 -FGF CAK OAX DOUBLE n 1.231 0.0162 1.231 0.0162 -FGF CAK NAW SINGLE n 1.351 0.0200 1.351 0.0200 -FGF NAJ CAK SINGLE n 1.375 0.0194 1.375 0.0194 -FGF CAI NAJ SINGLE n 1.474 0.0100 1.474 0.0100 -FGF CAD NAJ SINGLE n 1.399 0.0200 1.399 0.0200 -FGF CAH CAI SINGLE n 1.521 0.0151 1.521 0.0151 -FGF NAE CAD DOUBLE y 1.337 0.0131 1.337 0.0131 -FGF CAF NAE SINGLE y 1.322 0.0111 1.322 0.0111 -FGF CAD CAC SINGLE y 1.405 0.0135 1.405 0.0135 -FGF CAG CAH SINGLE n 1.515 0.0137 1.515 0.0137 -FGF CAL OAV DOUBLE n 1.211 0.0153 1.211 0.0153 -FGF CAF CAL SINGLE n 1.495 0.0200 1.495 0.0200 -FGF CAA CAF DOUBLE y 1.395 0.0126 1.395 0.0126 -FGF CAC CAG SINGLE n 1.508 0.0100 1.508 0.0100 -FGF CAB CAC DOUBLE y 1.396 0.0100 1.396 0.0100 -FGF CAA CAB SINGLE y 1.392 0.0100 1.392 0.0100 -FGF CAM CAA SINGLE n 1.511 0.0100 1.511 0.0100 -FGF NAN CAM SINGLE n 1.470 0.0100 1.470 0.0100 -FGF CAO NAN SINGLE n 1.448 0.0200 1.448 0.0200 -FGF C NAN SINGLE n 1.342 0.0100 1.342 0.0100 -FGF CAP CAO SINGLE n 1.512 0.0100 1.512 0.0100 -FGF O C DOUBLE n 1.237 0.0100 1.237 0.0100 -FGF C CA SINGLE n 1.499 0.0103 1.499 0.0103 -FGF N CAP SINGLE n 1.464 0.0104 1.464 0.0104 -FGF CA N SINGLE n 1.462 0.0100 1.462 0.0100 -FGF N CAT SINGLE n 1.460 0.0100 1.460 0.0100 -FGF CA H1 SINGLE n 1.089 0.0100 0.970 0.0100 -FGF CA H2 SINGLE n 1.089 0.0100 0.970 0.0100 -FGF CAT H4 SINGLE n 1.089 0.0100 0.975 0.0100 -FGF CAT H5 SINGLE n 1.089 0.0100 0.975 0.0100 -FGF CAT H6 SINGLE n 1.089 0.0100 0.975 0.0100 -FGF CAP H7 SINGLE n 1.089 0.0100 0.978 0.0109 -FGF CAP H8 SINGLE n 1.089 0.0100 0.978 0.0109 -FGF CAO H9 SINGLE n 1.089 0.0100 0.978 0.0161 -FGF CAO H10 SINGLE n 1.089 0.0100 0.978 0.0161 -FGF CAM H11 SINGLE n 1.089 0.0100 0.985 0.0126 -FGF CAM H12 SINGLE n 1.089 0.0100 0.985 0.0126 -FGF CAB H13 SINGLE n 1.082 0.0130 0.943 0.0148 -FGF CAL H14 SINGLE n 1.082 0.0130 0.949 0.0200 -FGF CAG H17 SINGLE n 1.089 0.0100 0.981 0.0187 -FGF CAG H18 SINGLE n 1.089 0.0100 0.981 0.0187 -FGF CAH H19 SINGLE n 1.089 0.0100 0.979 0.0104 -FGF CAH H20 SINGLE n 1.089 0.0100 0.979 0.0104 -FGF CAI H21 SINGLE n 1.089 0.0100 0.978 0.0132 -FGF CAI H22 SINGLE n 1.089 0.0100 0.978 0.0132 -FGF NAW H23 SINGLE n 1.016 0.0100 0.874 0.0200 -FGF CAZ H24 SINGLE n 1.082 0.0130 0.943 0.0168 -FGF CBC H25 SINGLE n 1.082 0.0130 0.943 0.0188 -FGF NBG H26 SINGLE n 1.016 0.0100 0.880 0.0200 -FGF CBH H27 SINGLE n 1.089 0.0100 0.983 0.0100 -FGF CBH H28 SINGLE n 1.089 0.0100 0.983 0.0100 -FGF CBI H29 SINGLE n 1.089 0.0100 0.981 0.0174 -FGF CBI H30 SINGLE n 1.089 0.0100 0.981 0.0174 -FGF CBK H31 SINGLE n 1.089 0.0100 0.971 0.0146 -FGF CBK H32 SINGLE n 1.089 0.0100 0.971 0.0146 -FGF CBK H33 SINGLE n 1.089 0.0100 0.971 0.0146 +FGF CBH CBI SINGLE n 1.509 0.0127 1.509 0.0127 +FGF CBI OBJ SINGLE n 1.409 0.0191 1.409 0.0191 +FGF CBE NBF TRIPLE n 1.143 0.0104 1.143 0.0104 +FGF NBG CBH SINGLE n 1.454 0.0100 1.454 0.0100 +FGF OBJ CBK SINGLE n 1.413 0.0146 1.413 0.0146 +FGF CBB CBE SINGLE n 1.436 0.0100 1.436 0.0100 +FGF CBA NBG SINGLE n 1.369 0.0137 1.369 0.0137 +FGF CBB CBA SINGLE y 1.407 0.0131 1.407 0.0131 +FGF CBC CBB DOUBLE y 1.393 0.0149 1.393 0.0149 +FGF CAZ CBA DOUBLE y 1.388 0.0141 1.388 0.0141 +FGF NBD CBC SINGLE y 1.329 0.0100 1.329 0.0100 +FGF CAY CAZ SINGLE y 1.385 0.0131 1.385 0.0131 +FGF CAY NBD DOUBLE y 1.336 0.0112 1.336 0.0112 +FGF NAW CAY SINGLE n 1.401 0.0100 1.401 0.0100 +FGF CAK OAX DOUBLE n 1.230 0.0152 1.230 0.0152 +FGF CAK NAW SINGLE n 1.359 0.0151 1.359 0.0151 +FGF NAJ CAK SINGLE n 1.371 0.0124 1.371 0.0124 +FGF CAI NAJ SINGLE n 1.476 0.0100 1.476 0.0100 +FGF CAD NAJ SINGLE n 1.404 0.0200 1.404 0.0200 +FGF CAH CAI SINGLE n 1.508 0.0200 1.508 0.0200 +FGF NAE CAD DOUBLE y 1.345 0.0141 1.345 0.0141 +FGF CAF NAE SINGLE y 1.328 0.0137 1.328 0.0137 +FGF CAD CAC SINGLE y 1.398 0.0200 1.398 0.0200 +FGF CAG CAH SINGLE n 1.513 0.0161 1.513 0.0161 +FGF CAL OAV DOUBLE n 1.199 0.0131 1.199 0.0131 +FGF CAF CAL SINGLE n 1.478 0.0100 1.478 0.0100 +FGF CAA CAF DOUBLE y 1.397 0.0140 1.397 0.0140 +FGF CAC CAG SINGLE n 1.506 0.0100 1.506 0.0100 +FGF CAB CAC DOUBLE y 1.392 0.0100 1.392 0.0100 +FGF CAA CAB SINGLE y 1.391 0.0102 1.391 0.0102 +FGF CAM CAA SINGLE n 1.512 0.0200 1.512 0.0200 +FGF NAN CAM SINGLE n 1.469 0.0100 1.469 0.0100 +FGF CAO NAN SINGLE n 1.463 0.0111 1.463 0.0111 +FGF C NAN SINGLE n 1.349 0.0137 1.349 0.0137 +FGF CAP CAO SINGLE n 1.512 0.0100 1.512 0.0100 +FGF O C DOUBLE n 1.238 0.0100 1.238 0.0100 +FGF C CA SINGLE n 1.508 0.0100 1.508 0.0100 +FGF N CAP SINGLE n 1.463 0.0100 1.463 0.0100 +FGF CA N SINGLE n 1.454 0.0100 1.454 0.0100 +FGF N CAT SINGLE n 1.460 0.0100 1.460 0.0100 +FGF CA H1 SINGLE n 1.092 0.0100 0.964 0.0200 +FGF CA H2 SINGLE n 1.092 0.0100 0.964 0.0200 +FGF CAT H4 SINGLE n 1.092 0.0100 0.980 0.0200 +FGF CAT H5 SINGLE n 1.092 0.0100 0.980 0.0200 +FGF CAT H6 SINGLE n 1.092 0.0100 0.980 0.0200 +FGF CAP H7 SINGLE n 1.092 0.0100 0.983 0.0115 +FGF CAP H8 SINGLE n 1.092 0.0100 0.983 0.0115 +FGF CAO H9 SINGLE n 1.092 0.0100 0.980 0.0181 +FGF CAO H10 SINGLE n 1.092 0.0100 0.980 0.0181 +FGF CAM H11 SINGLE n 1.092 0.0100 0.983 0.0187 +FGF CAM H12 SINGLE n 1.092 0.0100 0.983 0.0187 +FGF CAB H13 SINGLE n 1.085 0.0150 0.945 0.0128 +FGF CAL H14 SINGLE n 1.085 0.0150 0.953 0.0200 +FGF CAG H17 SINGLE n 1.092 0.0100 0.982 0.0183 +FGF CAG H18 SINGLE n 1.092 0.0100 0.982 0.0183 +FGF CAH H19 SINGLE n 1.092 0.0100 0.979 0.0103 +FGF CAH H20 SINGLE n 1.092 0.0100 0.979 0.0103 +FGF CAI H21 SINGLE n 1.092 0.0100 0.981 0.0117 +FGF CAI H22 SINGLE n 1.092 0.0100 0.981 0.0117 +FGF NAW H23 SINGLE n 1.013 0.0120 0.873 0.0200 +FGF CAZ H24 SINGLE n 1.085 0.0150 0.950 0.0100 +FGF CBC H25 SINGLE n 1.085 0.0150 0.943 0.0180 +FGF NBG H26 SINGLE n 1.013 0.0120 0.877 0.0200 +FGF CBH H27 SINGLE n 1.092 0.0100 0.984 0.0102 +FGF CBH H28 SINGLE n 1.092 0.0100 0.984 0.0102 +FGF CBI H29 SINGLE n 1.092 0.0100 0.982 0.0191 +FGF CBI H30 SINGLE n 1.092 0.0100 0.982 0.0191 +FGF CBK H31 SINGLE n 1.092 0.0100 0.968 0.0164 +FGF CBK H32 SINGLE n 1.092 0.0100 0.968 0.0164 +FGF CBK H33 SINGLE n 1.092 0.0100 0.968 0.0164 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -175,130 +248,131 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FGF NAN C O 122.683 1.50 -FGF NAN C CA 118.359 2.11 -FGF O C CA 118.958 1.50 -FGF C CA N 111.438 1.59 -FGF C CA H1 108.205 1.50 -FGF C CA H2 108.205 1.50 -FGF N CA H1 109.384 1.50 -FGF N CA H2 109.384 1.50 -FGF H1 CA H2 107.805 1.72 -FGF CAP N CA 110.232 1.94 -FGF CAP N CAT 110.746 1.50 -FGF CA N CAT 110.531 1.50 -FGF N CAT H4 109.526 1.50 -FGF N CAT H5 109.526 1.50 -FGF N CAT H6 109.526 1.50 -FGF H4 CAT H5 109.428 1.50 -FGF H4 CAT H6 109.428 1.50 -FGF H5 CAT H6 109.428 1.50 -FGF CAO CAP N 110.810 1.50 -FGF CAO CAP H7 109.532 1.50 -FGF CAO CAP H8 109.532 1.50 -FGF N CAP H7 109.480 1.50 -FGF N CAP H8 109.480 1.50 -FGF H7 CAP H8 108.187 1.50 -FGF NAN CAO CAP 110.821 2.82 -FGF NAN CAO H9 109.255 1.50 -FGF NAN CAO H10 109.255 1.50 -FGF CAP CAO H9 109.532 1.50 -FGF CAP CAO H10 109.532 1.50 -FGF H9 CAO H10 108.187 1.50 -FGF CAM NAN CAO 115.742 2.33 -FGF CAM NAN C 119.509 1.50 -FGF CAO NAN C 124.750 1.54 -FGF CAA CAM NAN 112.662 1.53 -FGF CAA CAM H11 109.072 1.50 -FGF CAA CAM H12 109.072 1.50 -FGF NAN CAM H11 108.763 1.50 -FGF NAN CAM H12 108.763 1.50 -FGF H11 CAM H12 107.841 1.50 -FGF CAF CAA CAB 119.355 1.50 -FGF CAF CAA CAM 121.197 1.55 -FGF CAB CAA CAM 119.448 1.50 -FGF CAC CAB CAA 121.200 1.50 -FGF CAC CAB H13 119.576 1.50 -FGF CAA CAB H13 119.225 1.50 -FGF NAE CAF CAL 117.059 1.72 -FGF NAE CAF CAA 121.057 1.50 -FGF CAL CAF CAA 121.885 2.28 -FGF OAV CAL CAF 124.441 1.50 -FGF OAV CAL H14 118.966 3.00 -FGF CAF CAL H14 116.594 2.45 -FGF CAD NAE CAF 118.321 1.50 -FGF NAJ CAD NAE 118.204 1.73 -FGF NAJ CAD CAC 120.894 1.50 -FGF NAE CAD CAC 120.902 1.50 -FGF CAD CAC CAG 120.075 1.50 -FGF CAD CAC CAB 119.166 1.50 -FGF CAG CAC CAB 120.759 1.75 -FGF CAH CAG CAC 112.163 1.82 -FGF CAH CAG H17 109.616 1.50 -FGF CAH CAG H18 109.616 1.50 -FGF CAC CAG H17 109.223 1.50 -FGF CAC CAG H18 109.223 1.50 -FGF H17 CAG H18 107.825 1.50 -FGF CAI CAH CAG 112.105 3.00 -FGF CAI CAH H19 108.359 2.31 -FGF CAI CAH H20 108.359 2.31 -FGF CAG CAH H19 109.959 1.50 -FGF CAG CAH H20 109.959 1.50 -FGF H19 CAH H20 107.754 1.50 -FGF NAJ CAI CAH 112.886 1.50 -FGF NAJ CAI H21 109.123 1.50 -FGF NAJ CAI H22 109.123 1.50 -FGF CAH CAI H21 109.111 1.50 -FGF CAH CAI H22 109.111 1.50 -FGF H21 CAI H22 108.248 1.50 -FGF CAK NAJ CAI 117.375 1.50 -FGF CAK NAJ CAD 123.341 2.98 -FGF CAI NAJ CAD 119.284 3.00 -FGF OAX CAK NAW 123.451 2.17 -FGF OAX CAK NAJ 119.874 1.50 -FGF NAW CAK NAJ 116.675 3.00 -FGF CAY NAW CAK 127.611 2.29 -FGF CAY NAW H23 115.310 1.88 -FGF CAK NAW H23 117.079 1.50 -FGF CAZ CAY NBD 121.703 1.50 -FGF CAZ CAY NAW 123.287 2.62 -FGF NBD CAY NAW 115.009 2.68 -FGF CBA CAZ CAY 119.370 1.50 -FGF CBA CAZ H24 119.884 1.50 -FGF CAY CAZ H24 120.746 1.50 -FGF CBC NBD CAY 117.259 1.50 -FGF CBB CBC NBD 122.884 1.50 -FGF CBB CBC H25 118.736 1.50 -FGF NBD CBC H25 118.380 1.50 -FGF CBE CBB CBA 121.440 2.08 -FGF CBE CBB CBC 118.766 3.00 -FGF CBA CBB CBC 119.795 1.75 -FGF NBF CBE CBB 177.968 1.50 -FGF NBG CBA CBB 119.314 2.55 -FGF NBG CBA CAZ 121.696 1.76 -FGF CBB CBA CAZ 118.989 1.58 -FGF CBH NBG CBA 123.852 1.50 -FGF CBH NBG H26 118.164 2.03 -FGF CBA NBG H26 117.984 2.04 -FGF CBI CBH NBG 111.460 1.87 -FGF CBI CBH H27 109.346 1.50 -FGF CBI CBH H28 109.346 1.50 -FGF NBG CBH H27 109.308 1.50 -FGF NBG CBH H28 109.308 1.50 -FGF H27 CBH H28 107.952 1.50 -FGF CBH CBI OBJ 108.774 2.48 -FGF CBH CBI H29 109.898 1.50 -FGF CBH CBI H30 109.898 1.50 -FGF OBJ CBI H29 109.805 1.50 -FGF OBJ CBI H30 109.805 1.50 -FGF H29 CBI H30 108.313 1.50 -FGF CBI OBJ CBK 112.210 1.50 -FGF OBJ CBK H31 109.470 1.50 -FGF OBJ CBK H32 109.470 1.50 -FGF OBJ CBK H33 109.470 1.50 -FGF H31 CBK H32 109.532 1.53 -FGF H31 CBK H33 109.532 1.53 -FGF H32 CBK H33 109.532 1.53 +FGF NAN C O 122.534 1.50 +FGF NAN C CA 118.497 2.12 +FGF O C CA 118.968 1.50 +FGF C CA N 111.154 2.17 +FGF C CA H1 107.926 1.50 +FGF C CA H2 107.926 1.50 +FGF N CA H1 109.372 1.50 +FGF N CA H2 109.372 1.50 +FGF H1 CA H2 107.936 3.00 +FGF CAP N CA 110.305 2.23 +FGF CAP N CAT 110.681 1.50 +FGF CA N CAT 110.502 1.50 +FGF N CAT H4 109.514 1.50 +FGF N CAT H5 109.514 1.50 +FGF N CAT H6 109.514 1.50 +FGF H4 CAT H5 109.444 1.72 +FGF H4 CAT H6 109.444 1.72 +FGF H5 CAT H6 109.444 1.72 +FGF CAO CAP N 110.944 1.50 +FGF CAO CAP H7 109.518 1.50 +FGF CAO CAP H8 109.518 1.50 +FGF N CAP H7 109.438 1.50 +FGF N CAP H8 109.438 1.50 +FGF H7 CAP H8 108.210 1.50 +FGF NAN CAO CAP 111.029 3.00 +FGF NAN CAO H9 109.250 1.50 +FGF NAN CAO H10 109.250 1.50 +FGF CAP CAO H9 109.518 1.50 +FGF CAP CAO H10 109.518 1.50 +FGF H9 CAO H10 108.210 1.50 +FGF CAM NAN CAO 116.420 3.00 +FGF CAM NAN C 119.153 1.50 +FGF CAO NAN C 124.427 1.86 +FGF CAA CAM NAN 112.837 2.11 +FGF CAA CAM H11 109.180 1.50 +FGF CAA CAM H12 109.180 1.50 +FGF NAN CAM H11 108.814 1.50 +FGF NAN CAM H12 108.814 1.50 +FGF H11 CAM H12 107.874 3.00 +FGF CAF CAA CAB 118.743 3.00 +FGF CAF CAA CAM 121.700 3.00 +FGF CAB CAA CAM 119.557 2.17 +FGF CAC CAB CAA 121.401 1.50 +FGF CAC CAB H13 119.485 1.50 +FGF CAA CAB H13 119.115 1.50 +FGF NAE CAF CAL 117.283 2.51 +FGF NAE CAF CAA 121.016 1.50 +FGF CAL CAF CAA 121.701 3.00 +FGF OAV CAL CAF 124.711 1.50 +FGF OAV CAL H14 118.624 3.00 +FGF CAF CAL H14 116.663 3.00 +FGF CAD NAE CAF 118.511 1.50 +FGF NAJ CAD NAE 118.283 3.00 +FGF NAJ CAD CAC 120.584 2.18 +FGF NAE CAD CAC 121.134 1.50 +FGF CAD CAC CAG 119.786 2.79 +FGF CAD CAC CAB 119.195 1.50 +FGF CAG CAC CAB 121.019 3.00 +FGF CAH CAG CAC 112.340 3.00 +FGF CAH CAG H17 109.285 1.66 +FGF CAH CAG H18 109.285 1.66 +FGF CAC CAG H17 109.215 1.50 +FGF CAC CAG H18 109.215 1.50 +FGF H17 CAG H18 107.822 2.06 +FGF CAI CAH CAG 111.699 3.00 +FGF CAI CAH H19 109.028 2.26 +FGF CAI CAH H20 109.028 2.26 +FGF CAG CAH H19 109.550 1.50 +FGF CAG CAH H20 109.550 1.50 +FGF H19 CAH H20 108.151 1.50 +FGF NAJ CAI CAH 111.831 3.00 +FGF NAJ CAI H21 109.250 1.50 +FGF NAJ CAI H22 109.250 1.50 +FGF CAH CAI H21 109.202 1.50 +FGF CAH CAI H22 109.202 1.50 +FGF H21 CAI H22 108.091 1.50 +FGF CAK NAJ CAI 118.868 3.00 +FGF CAK NAJ CAD 122.530 3.00 +FGF CAI NAJ CAD 118.602 3.00 +FGF OAX CAK NAW 123.380 3.00 +FGF OAX CAK NAJ 120.599 1.94 +FGF NAW CAK NAJ 116.021 3.00 +FGF CAY NAW CAK 127.531 3.00 +FGF CAY NAW H23 115.253 3.00 +FGF CAK NAW H23 117.217 3.00 +FGF CAZ CAY NBD 121.926 1.50 +FGF CAZ CAY NAW 123.354 3.00 +FGF NBD CAY NAW 114.720 3.00 +FGF CBA CAZ CAY 118.935 1.50 +FGF CBA CAZ H24 120.095 1.50 +FGF CAY CAZ H24 120.970 1.50 +FGF CBC NBD CAY 117.775 2.11 +FGF CBB CBC NBD 122.865 1.50 +FGF CBB CBC H25 118.845 1.50 +FGF NBD CBC H25 118.290 1.50 +FGF CBE CBB CBA 119.772 3.00 +FGF CBE CBB CBC 120.478 1.50 +FGF CBA CBB CBC 119.750 2.77 +FGF NBF CBE CBB 180.000 3.00 +FGF NBG CBA CBB 119.692 3.00 +FGF NBG CBA CAZ 121.561 3.00 +FGF CBB CBA CAZ 118.747 2.44 +FGF CBH NBG CBA 123.135 3.00 +FGF CBH NBG H26 119.142 3.00 +FGF CBA NBG H26 117.723 3.00 +FGF CBI CBH NBG 111.841 3.00 +FGF CBI CBH H27 109.431 1.50 +FGF CBI CBH H28 109.431 1.50 +FGF NBG CBH H27 109.261 1.50 +FGF NBG CBH H28 109.261 1.50 +FGF H27 CBH H28 107.932 1.50 +FGF CBH CBI OBJ 108.582 3.00 +FGF CBH CBI H29 109.964 1.50 +FGF CBH CBI H30 109.964 1.50 +FGF OBJ CBI H29 109.839 1.50 +FGF OBJ CBI H30 109.839 1.50 +FGF H29 CBI H30 108.300 2.14 +FGF CBI OBJ CBK 112.252 2.39 +FGF OBJ CBK H31 109.428 1.50 +FGF OBJ CBK H32 109.428 1.50 +FGF OBJ CBK H33 109.428 1.50 +FGF H31 CBK H32 109.526 2.98 +FGF H31 CBK H33 109.526 2.98 +FGF H32 CBK H33 109.526 2.98 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -309,42 +383,42 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FGF const_13 CAA CAB CAC CAD 0.000 10.0 2 -FGF sp2_sp2_27 NAE CAF CAL OAV 0.000 5.0 2 -FGF const_sp2_sp2_6 CAL CAF NAE CAD 180.000 5.0 2 -FGF const_sp2_sp2_8 NAJ CAD NAE CAF 180.000 5.0 2 -FGF const_sp2_sp2_9 CAG CAC CAD NAJ 0.000 5.0 2 -FGF sp2_sp2_4 NAE CAD NAJ CAK 0.000 5.0 2 -FGF sp2_sp3_7 CAD CAC CAG CAH 0.000 10.0 6 -FGF sp3_sp3_10 CAC CAG CAH CAI -60.000 10.0 3 -FGF sp3_sp3_1 CAG CAH CAI NAJ 60.000 10.0 3 -FGF sp2_sp3_4 CAK NAJ CAI CAH 180.000 10.0 6 -FGF sp2_sp3_40 O C CA N 180.000 10.0 6 -FGF sp2_sp2_8 O C NAN CAM 0.000 5.0 2 -FGF sp2_sp2_23 OAX CAK NAJ CAI 0.000 5.0 2 -FGF sp2_sp2_19 OAX CAK NAW CAY 0.000 5.0 2 -FGF sp2_sp2_13 CAZ CAY NAW CAK 180.000 5.0 2 -FGF const_19 NAW CAY CAZ CBA 180.000 10.0 2 -FGF const_36 NAW CAY NBD CBC 180.000 10.0 2 -FGF const_22 CAY CAZ CBA NBG 180.000 10.0 2 -FGF const_33 CBB CBC NBD CAY 0.000 10.0 2 -FGF const_31 CBE CBB CBC NBD 180.000 10.0 2 -FGF other_tor_1 NBF CBE CBB CBA 90.000 10.0 1 -FGF const_28 NBG CBA CBB CBE 0.000 10.0 2 -FGF sp3_sp3_35 C CA N CAT 180.000 10.0 3 -FGF sp2_sp2_9 CBB CBA NBG CBH 180.000 5.0 2 -FGF sp2_sp3_20 CBA NBG CBH CBI 120.000 10.0 6 -FGF sp3_sp3_40 NBG CBH CBI OBJ 180.000 10.0 3 -FGF sp3_sp3_49 CBH CBI OBJ CBK 180.000 10.0 3 -FGF sp3_sp3_52 H31 CBK OBJ CBI 180.000 10.0 3 -FGF sp3_sp3_55 H4 CAT N CAP 180.000 10.0 3 -FGF sp3_sp3_29 CAO CAP N CAT 60.000 10.0 3 -FGF sp3_sp3_19 NAN CAO CAP N 60.000 10.0 3 -FGF sp2_sp3_16 CAM NAN CAO CAP 180.000 10.0 6 -FGF sp2_sp3_32 CAO NAN CAM CAA -90.000 10.0 6 -FGF sp2_sp3_26 CAF CAA CAM NAN -90.000 10.0 6 -FGF const_39 CAM CAA CAB CAC 180.000 10.0 2 -FGF const_sp2_sp2_4 CAM CAA CAF CAL 0.000 5.0 2 +FGF const_0 CAA CAB CAC CAD 0.000 0.0 1 +FGF sp2_sp2_1 NAE CAF CAL OAV 0.000 5.0 2 +FGF const_1 CAL CAF NAE CAD 180.000 0.0 1 +FGF const_2 NAJ CAD NAE CAF 180.000 0.0 1 +FGF const_3 CAG CAC CAD NAJ 0.000 0.0 1 +FGF sp2_sp2_2 NAE CAD NAJ CAK 0.000 5.0 1 +FGF sp2_sp3_1 CAD CAC CAG CAH 0.000 20.0 6 +FGF sp3_sp3_1 CAC CAG CAH CAI -60.000 10.0 3 +FGF sp3_sp3_2 CAG CAH CAI NAJ 60.000 10.0 3 +FGF sp2_sp3_2 CAK NAJ CAI CAH 180.000 20.0 6 +FGF sp2_sp3_3 O C CA N 180.000 20.0 6 +FGF sp2_sp2_3 O C NAN CAM 0.000 5.0 1 +FGF sp2_sp2_4 OAX CAK NAJ CAI 0.000 5.0 2 +FGF sp2_sp2_5 OAX CAK NAW CAY 0.000 5.0 2 +FGF sp2_sp2_6 CAZ CAY NAW CAK 180.000 5.0 2 +FGF const_4 NAW CAY CAZ CBA 180.000 0.0 1 +FGF const_5 NAW CAY NBD CBC 180.000 0.0 1 +FGF const_6 CAY CAZ CBA NBG 180.000 0.0 1 +FGF const_7 CBB CBC NBD CAY 0.000 0.0 1 +FGF const_8 CBE CBB CBC NBD 180.000 0.0 1 +FGF const_9 NBG CBA CBB CBE 0.000 0.0 1 +FGF sp3_sp3_3 C CA N CAT 180.000 10.0 3 +FGF sp2_sp2_7 CBB CBA NBG CBH 180.000 5.0 2 +FGF sp2_sp3_4 CBA NBG CBH CBI 120.000 20.0 6 +FGF sp3_sp3_4 NBG CBH CBI OBJ 180.000 10.0 3 +FGF sp3_sp3_5 CBH CBI OBJ CBK 180.000 10.0 3 +FGF sp3_sp3_6 H31 CBK OBJ CBI 180.000 10.0 3 +FGF sp3_sp3_7 H4 CAT N CAP 180.000 10.0 3 +FGF sp3_sp3_8 CAO CAP N CAT 60.000 10.0 3 +FGF sp3_sp3_9 NAN CAO CAP N 60.000 10.0 3 +FGF sp2_sp3_5 CAM NAN CAO CAP 180.000 20.0 6 +FGF sp2_sp3_6 CAO NAN CAM CAA -90.000 20.0 6 +FGF sp2_sp3_7 CAF CAA CAM NAN -90.000 20.0 6 +FGF const_10 CAM CAA CAB CAC 180.000 0.0 1 +FGF const_11 CAM CAA CAF CAL 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -353,80 +427,113 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -FGF chir_1 N CA CAP CAT positive +FGF chir_1 N CA CAP CAT both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FGF plan-1 CAA 0.020 -FGF plan-1 CAB 0.020 -FGF plan-1 CAC 0.020 -FGF plan-1 CAD 0.020 -FGF plan-1 CAF 0.020 -FGF plan-1 CAG 0.020 -FGF plan-1 CAL 0.020 -FGF plan-1 CAM 0.020 -FGF plan-1 H13 0.020 -FGF plan-1 NAE 0.020 -FGF plan-1 NAJ 0.020 -FGF plan-2 CAY 0.020 -FGF plan-2 CAZ 0.020 -FGF plan-2 CBA 0.020 -FGF plan-2 CBB 0.020 -FGF plan-2 CBC 0.020 -FGF plan-2 CBE 0.020 -FGF plan-2 H24 0.020 -FGF plan-2 H25 0.020 -FGF plan-2 NAW 0.020 -FGF plan-2 NBD 0.020 -FGF plan-2 NBG 0.020 -FGF plan-3 C 0.020 -FGF plan-3 CA 0.020 -FGF plan-3 NAN 0.020 -FGF plan-3 O 0.020 -FGF plan-4 C 0.020 -FGF plan-4 CAM 0.020 -FGF plan-4 CAO 0.020 -FGF plan-4 NAN 0.020 -FGF plan-5 CAF 0.020 -FGF plan-5 CAL 0.020 -FGF plan-5 H14 0.020 -FGF plan-5 OAV 0.020 -FGF plan-6 CAD 0.020 -FGF plan-6 CAI 0.020 -FGF plan-6 CAK 0.020 -FGF plan-6 NAJ 0.020 -FGF plan-7 CAK 0.020 -FGF plan-7 NAJ 0.020 -FGF plan-7 NAW 0.020 -FGF plan-7 OAX 0.020 -FGF plan-8 CAK 0.020 -FGF plan-8 CAY 0.020 -FGF plan-8 H23 0.020 -FGF plan-8 NAW 0.020 -FGF plan-9 CBA 0.020 -FGF plan-9 CBH 0.020 -FGF plan-9 H26 0.020 -FGF plan-9 NBG 0.020 +FGF plan-1 CAA 0.020 +FGF plan-1 CAB 0.020 +FGF plan-1 CAC 0.020 +FGF plan-1 CAD 0.020 +FGF plan-1 CAF 0.020 +FGF plan-1 CAG 0.020 +FGF plan-1 CAL 0.020 +FGF plan-1 CAM 0.020 +FGF plan-1 H13 0.020 +FGF plan-1 NAE 0.020 +FGF plan-1 NAJ 0.020 +FGF plan-2 CAY 0.020 +FGF plan-2 CAZ 0.020 +FGF plan-2 CBA 0.020 +FGF plan-2 CBB 0.020 +FGF plan-2 CBC 0.020 +FGF plan-2 CBE 0.020 +FGF plan-2 H24 0.020 +FGF plan-2 H25 0.020 +FGF plan-2 NAW 0.020 +FGF plan-2 NBD 0.020 +FGF plan-2 NBG 0.020 +FGF plan-3 C 0.020 +FGF plan-3 CA 0.020 +FGF plan-3 NAN 0.020 +FGF plan-3 O 0.020 +FGF plan-4 C 0.020 +FGF plan-4 CAM 0.020 +FGF plan-4 CAO 0.020 +FGF plan-4 NAN 0.020 +FGF plan-5 CAF 0.020 +FGF plan-5 CAL 0.020 +FGF plan-5 H14 0.020 +FGF plan-5 OAV 0.020 +FGF plan-6 CAD 0.020 +FGF plan-6 CAI 0.020 +FGF plan-6 CAK 0.020 +FGF plan-6 NAJ 0.020 +FGF plan-7 CAK 0.020 +FGF plan-7 NAJ 0.020 +FGF plan-7 NAW 0.020 +FGF plan-7 OAX 0.020 +FGF plan-8 CAK 0.020 +FGF plan-8 CAY 0.020 +FGF plan-8 H23 0.020 +FGF plan-8 NAW 0.020 +FGF plan-9 CBA 0.020 +FGF plan-9 CBH 0.020 +FGF plan-9 H26 0.020 +FGF plan-9 NBG 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FGF ring-1 CAA YES +FGF ring-1 CAB YES +FGF ring-1 CAF YES +FGF ring-1 NAE YES +FGF ring-1 CAD YES +FGF ring-1 CAC YES +FGF ring-2 CAD NO +FGF ring-2 CAC NO +FGF ring-2 CAG NO +FGF ring-2 CAH NO +FGF ring-2 CAI NO +FGF ring-2 NAJ NO +FGF ring-3 C NO +FGF ring-3 CA NO +FGF ring-3 N NO +FGF ring-3 CAP NO +FGF ring-3 CAO NO +FGF ring-3 NAN NO +FGF ring-4 CAY YES +FGF ring-4 CAZ YES +FGF ring-4 NBD YES +FGF ring-4 CBC YES +FGF ring-4 CBB YES +FGF ring-4 CBA YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -FGF InChI InChI 1.03 InChI=1S/C25H30N8O4/c1-31-7-8-32(23(35)15-31)14-18-10-17-4-3-6-33(24(17)29-21(18)16-34)25(36)30-22-11-20(27-5-9-37-2)19(12-26)13-28-22/h10-11,13,16H,3-9,14-15H2,1-2H3,(H2,27,28,30,36) -FGF InChIKey InChI 1.03 BHKDKKZMPODMIQ-UHFFFAOYSA-N -FGF SMILES_CANONICAL CACTVS 3.385 COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc23)ncc1C#N -FGF SMILES CACTVS 3.385 COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc23)ncc1C#N -FGF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CN1CCN(C(=O)C1)Cc2cc3c(nc2C=O)N(CCC3)C(=O)Nc4cc(c(cn4)C#N)NCCOC -FGF SMILES "OpenEye OEToolkits" 2.0.6 CN1CCN(C(=O)C1)Cc2cc3c(nc2C=O)N(CCC3)C(=O)Nc4cc(c(cn4)C#N)NCCOC +FGF InChI InChI 1.03 "InChI=1S/C25H30N8O4/c1-31-7-8-32(23(35)15-31)14-18-10-17-4-3-6-33(24(17)29-21(18)16-34)25(36)30-22-11-20(27-5-9-37-2)19(12-26)13-28-22/h10-11,13,16H,3-9,14-15H2,1-2H3,(H2,27,28,30,36)" +FGF InChIKey InChI 1.03 BHKDKKZMPODMIQ-UHFFFAOYSA-N +FGF SMILES_CANONICAL CACTVS 3.385 "COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc23)ncc1C#N" +FGF SMILES CACTVS 3.385 "COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc23)ncc1C#N" +FGF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCN(C(=O)C1)Cc2cc3c(nc2C=O)N(CCC3)C(=O)Nc4cc(c(cn4)C#N)NCCOC" +FGF SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCN(C(=O)C1)Cc2cc3c(nc2C=O)N(CCC3)C(=O)Nc4cc(c(cn4)C#N)NCCOC" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FGF acedrg 243 "dictionary generator" -FGF acedrg_database 11 "data source" -FGF rdkit 2017.03.2 "Chemoinformatics tool" -FGF refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FGF acedrg 326 "dictionary generator" +FGF acedrg_database 12 "data source" +FGF rdkit 2023.03.3 "Chemoinformatics tool" +FGF servalcat 0.4.120 'optimization tool' diff --git a/f/FMD.cif b/f/FMD.cif index 41aef32a1..57338628a 100644 --- a/f/FMD.cif +++ b/f/FMD.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,127 +7,182 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FMD FMD 4-((3R,4S,5R)-4-AMINO-3,5-DIHYDROXY-HEX-1-YNYL)-5-FLUORO-3-[1-(3-METHOXY-1H-PYRROL-2-YL)-METH-(Z)-YLIDENE]-1,3-DIHYDRO-INDOL-2-ONE NON-POLYMER 48 28 . -# +FMD FMD "4-((3R,4S,5R)-4-AMINO-3,5-DIHYDROXY-HEX-1-YNYL)-5-FLUORO-3-[1-(3-METHOXY-1H-PYRROL-2-YL)-METH-(Z)-YLIDENE]-1,3-DIHYDRO-INDOL-2-ONE" NON-POLYMER 48 28 . + data_comp_FMD -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FMD F17 F F 0 17.635 -6.949 10.190 -FMD C1 C CR6 0 17.213 -8.192 10.490 -FMD C2 C CR6 0 15.873 -8.433 10.722 -FMD C18 C CSP 0 14.925 -7.353 10.640 -FMD C19 C CSP 0 14.227 -6.387 10.533 -FMD C20 C CH1 0 13.387 -5.205 10.284 -FMD O27 O OH1 0 14.246 -4.071 10.106 -FMD C23 C CH1 0 12.490 -5.372 9.035 -FMD N28 N NT2 0 12.079 -6.775 8.837 -FMD C24 C CH1 0 11.254 -4.464 9.095 -FMD O26 O OH1 0 10.375 -4.798 8.023 -FMD C25 C CH3 0 11.579 -2.999 9.008 -FMD C3 C CR56 0 15.452 -9.742 11.034 -FMD C4 C CR56 0 16.411 -10.766 11.103 -FMD N9 N NR5 0 15.780 -11.976 11.425 -FMD C8 C CR5 0 14.443 -11.807 11.584 -FMD O10 O O 0 13.644 -12.699 11.878 -FMD C5 C CR16 0 17.750 -10.520 10.871 -FMD C6 C CR16 0 18.145 -9.219 10.563 -FMD C7 C CR5 0 14.152 -10.356 11.334 -FMD C11 C C1 0 12.904 -9.811 11.400 -FMD C12 C CR5 0 11.692 -10.299 10.922 -FMD C13 C CR5 0 10.402 -10.150 11.462 -FMD O21 O O2 0 10.173 -9.462 12.594 -FMD C22 C CH3 0 9.223 -8.394 12.493 -FMD C14 C CR15 0 9.524 -10.817 10.633 -FMD C15 C CR15 0 10.247 -11.360 9.612 -FMD N16 N NR5 0 11.553 -11.050 9.785 -FMD H20 H H 0 12.816 -5.047 11.071 -FMD H27 H H 0 14.051 -3.468 10.671 -FMD H23 H H 0 13.008 -5.104 8.239 -FMD H281 H H 0 11.580 -6.841 8.106 -FMD H282 H H 0 11.584 -7.042 9.524 -FMD H24 H H 0 10.784 -4.632 9.952 -FMD H26 H H 0 9.585 -4.558 8.218 -FMD H251 H H 0 10.772 -2.498 8.792 -FMD H252 H H 0 12.245 -2.852 8.313 -FMD H253 H H 0 11.930 -2.691 9.863 -FMD HN9 H H 0 16.192 -12.741 11.512 -FMD HC5 H H 0 18.382 -11.213 10.919 -FMD HC6 H H 0 19.052 -9.040 10.403 -FMD H11 H H 0 12.865 -8.977 11.842 -FMD H221 H H 0 8.352 -8.757 12.269 -FMD H222 H H 0 9.505 -7.773 11.803 -FMD H223 H H 0 9.171 -7.931 13.344 -FMD H14 H H 0 8.591 -10.884 10.750 -FMD H15 H H 0 9.901 -11.870 8.897 -FMD H16 H H 0 12.212 -11.291 9.252 +FMD F17 F17 F F 0 17.662 -6.839 10.791 +FMD C1 C1 C CR6 0 17.251 -8.118 10.832 +FMD C2 C2 C CR6 0 15.890 -8.405 10.833 +FMD C18 C18 C CSP 0 14.976 -7.294 10.767 +FMD C19 C19 C CSP 0 14.220 -6.381 10.672 +FMD C20 C20 C CH1 0 13.277 -5.261 10.522 +FMD O27 O27 O OH1 0 14.003 -4.034 10.617 +FMD C23 C23 C CH1 0 12.509 -5.374 9.155 +FMD N28 N28 N N32 0 12.163 -6.788 8.864 +FMD C24 C24 C CH1 0 11.297 -4.419 9.018 +FMD O26 O26 O OH1 0 10.241 -5.069 8.294 +FMD C25 C25 C CH3 0 11.592 -3.096 8.333 +FMD C3 C3 C CR56 0 15.469 -9.753 10.864 +FMD C4 C4 C CR56 0 16.455 -10.745 10.919 +FMD N9 N9 N NH1 0 15.846 -12.005 10.949 +FMD C8 C8 C CR5 0 14.495 -11.899 10.885 +FMD O10 O10 O O 0 13.720 -12.864 10.878 +FMD C5 C5 C CR16 0 17.802 -10.450 10.923 +FMD C6 C6 C CR16 0 18.194 -9.122 10.880 +FMD C7 C7 C CR5 0 14.168 -10.447 10.883 +FMD C11 C11 C C1 0 12.923 -9.895 10.957 +FMD C12 C12 C CR5 0 11.644 -10.412 10.747 +FMD C13 C13 C CR5 0 10.406 -9.833 11.134 +FMD O21 O21 O O 0 10.402 -8.691 11.842 +FMD C22 C22 C CH3 0 9.135 -8.160 12.264 +FMD C14 C14 C CR15 0 9.393 -10.713 10.667 +FMD C15 C15 C CR15 0 10.006 -11.745 10.005 +FMD N16 N16 N NH1 0 11.345 -11.555 10.045 +FMD H20 H20 H H 0 12.634 -5.299 11.274 +FMD H27 H27 H H 0 13.497 -3.398 10.800 +FMD H23 H23 H H 0 13.143 -5.153 8.430 +FMD H281 H281 H H 0 11.849 -6.884 8.038 +FMD H282 H282 H H 0 11.559 -7.112 9.430 +FMD H24 H24 H H 0 10.960 -4.207 9.928 +FMD H26 H26 H H 0 9.484 -4.657 8.391 +FMD H251 H251 H H 0 10.782 -2.558 8.307 +FMD H252 H252 H H 0 11.898 -3.260 7.424 +FMD H253 H253 H H 0 12.281 -2.617 8.825 +FMD HN9 HN9 H H 0 16.277 -12.760 11.003 +FMD HC5 HC5 H H 0 18.446 -11.140 10.956 +FMD HC6 HC6 H H 0 19.108 -8.909 10.884 +FMD H11 H11 H H 0 12.927 -8.985 11.218 +FMD H221 H221 H H 0 8.597 -7.958 11.485 +FMD H222 H222 H H 0 9.283 -7.352 12.776 +FMD H223 H223 H H 0 8.681 -8.814 12.814 +FMD H14 H14 H H 0 8.463 -10.607 10.784 +FMD H15 H15 H H 0 9.571 -12.472 9.588 +FMD H16 H16 H H 0 11.943 -12.097 9.681 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FMD F17 F(C[6a]C[6a]2) +FMD C1 C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]H)(F){1|H<1>,2|C<3>} +FMD C2 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]F)(CC){1|H<1>,1|N<3>,3|C<3>} +FMD C18 C(C[6a]C[5,6a]C[6a])(CC) +FMD C19 C(CC[6a])(CCHO) +FMD C20 C(CCHN)(CC)(OH)(H) +FMD O27 O(CCCH)(H) +FMD C23 C(CCHO)2(NHH)(H) +FMD N28 N(CCCH)(H)2 +FMD C24 C(CCHN)(CH3)(OH)(H) +FMD O26 O(CCCH)(H) +FMD C25 C(CCHO)(H)3 +FMD C3 C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]C)(C[5]C[5]C){1|C<3>,1|F<1>,1|O<1>,2|H<1>} +FMD C4 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(N[5]C[5]H){1|C<2>,1|H<1>,1|O<1>,2|C<3>} +FMD N9 N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|H<1>,3|C<3>} +FMD C8 C[5](C[5]C[5,6a]C)(N[5]C[5,6a]H)(O){2|C<3>} +FMD O10 O(C[5]C[5]N[5]) +FMD C5 C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(H){1|F<1>,1|H<1>,3|C<3>} +FMD C6 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]F)(H){1|C<2>,1|C<3>,1|N<3>} +FMD C7 C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]H){1|C<2>,1|H<1>,2|C<3>} +FMD C11 C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(H) +FMD C12 C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5]H){2|H<1>} +FMD C13 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC){2|H<1>} +FMD O21 O(C[5a]C[5a]2)(CH3) +FMD C22 C(OC[5a])(H)3 +FMD C14 C[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>} +FMD C15 C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|O<2>} +FMD N16 N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|H<1>,1|O<2>} +FMD H20 H(CCCO) +FMD H27 H(OC) +FMD H23 H(CCCN) +FMD H281 H(NCH) +FMD H282 H(NCH) +FMD H24 H(CCCO) +FMD H26 H(OC) +FMD H251 H(CCHH) +FMD H252 H(CCHH) +FMD H253 H(CCHH) +FMD HN9 H(N[5]C[5,6a]C[5]) +FMD HC5 H(C[6a]C[5,6a]C[6a]) +FMD HC6 H(C[6a]C[6a]2) +FMD H11 H(CC[5a]C[5]) +FMD H221 H(CHHO) +FMD H222 H(CHHO) +FMD H223 H(CHHO) +FMD H14 H(C[5a]C[5a]2) +FMD H15 H(C[5a]C[5a]N[5a]) +FMD H16 H(N[5a]C[5a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FMD F17 C1 SINGLE n 1.346 0.0104 1.346 0.0104 -FMD C1 C2 DOUBLE y 1.375 0.0115 1.375 0.0115 -FMD C1 C6 SINGLE y 1.380 0.0128 1.380 0.0128 -FMD C2 C18 SINGLE n 1.438 0.0116 1.438 0.0116 -FMD C2 C3 SINGLE y 1.400 0.0159 1.400 0.0159 -FMD C18 C19 TRIPLE n 1.192 0.0100 1.192 0.0100 -FMD C19 C20 SINGLE n 1.469 0.0100 1.469 0.0100 -FMD C20 O27 SINGLE n 1.433 0.0100 1.433 0.0100 -FMD C20 C23 SINGLE n 1.539 0.0142 1.539 0.0142 -FMD C23 N28 SINGLE n 1.473 0.0130 1.473 0.0130 -FMD C23 C24 SINGLE n 1.532 0.0103 1.532 0.0103 -FMD C24 O26 SINGLE n 1.424 0.0199 1.424 0.0199 -FMD C24 C25 SINGLE n 1.501 0.0160 1.501 0.0160 -FMD C3 C4 DOUBLE y 1.402 0.0100 1.402 0.0100 -FMD C3 C7 SINGLE n 1.467 0.0100 1.467 0.0100 -FMD C4 N9 SINGLE n 1.402 0.0100 1.402 0.0100 -FMD C4 C5 SINGLE y 1.378 0.0100 1.378 0.0100 -FMD N9 C8 SINGLE n 1.357 0.0100 1.357 0.0100 -FMD C8 O10 DOUBLE n 1.232 0.0100 1.232 0.0100 -FMD C8 C7 SINGLE n 1.501 0.0100 1.501 0.0100 -FMD C5 C6 DOUBLE y 1.389 0.0100 1.389 0.0100 -FMD C7 C11 DOUBLE n 1.362 0.0163 1.362 0.0163 -FMD C11 C12 SINGLE n 1.391 0.0139 1.391 0.0139 -FMD C12 C13 DOUBLE y 1.409 0.0139 1.409 0.0139 -FMD C12 N16 SINGLE y 1.371 0.0100 1.371 0.0100 -FMD C13 O21 SINGLE n 1.344 0.0100 1.344 0.0100 -FMD C13 C14 SINGLE y 1.378 0.0200 1.378 0.0200 -FMD O21 C22 SINGLE n 1.430 0.0131 1.430 0.0131 -FMD C14 C15 DOUBLE y 1.361 0.0146 1.361 0.0146 -FMD C15 N16 SINGLE y 1.352 0.0143 1.352 0.0143 -FMD C20 H20 SINGLE n 1.089 0.0100 0.985 0.0104 -FMD O27 H27 SINGLE n 0.970 0.0120 0.848 0.0200 -FMD C23 H23 SINGLE n 1.089 0.0100 0.987 0.0100 -FMD N28 H281 SINGLE n 1.036 0.0160 0.888 0.0200 -FMD N28 H282 SINGLE n 1.036 0.0160 0.888 0.0200 -FMD C24 H24 SINGLE n 1.089 0.0100 0.992 0.0184 -FMD O26 H26 SINGLE n 0.970 0.0120 0.848 0.0200 -FMD C25 H251 SINGLE n 1.089 0.0100 0.974 0.0145 -FMD C25 H252 SINGLE n 1.089 0.0100 0.974 0.0145 -FMD C25 H253 SINGLE n 1.089 0.0100 0.974 0.0145 -FMD N9 HN9 SINGLE n 1.016 0.0100 0.873 0.0106 -FMD C5 HC5 SINGLE n 1.082 0.0130 0.939 0.0102 -FMD C6 HC6 SINGLE n 1.082 0.0130 0.938 0.0108 -FMD C11 H11 SINGLE n 1.082 0.0130 0.944 0.0100 -FMD C22 H221 SINGLE n 1.089 0.0100 0.970 0.0170 -FMD C22 H222 SINGLE n 1.089 0.0100 0.970 0.0170 -FMD C22 H223 SINGLE n 1.089 0.0100 0.970 0.0170 -FMD C14 H14 SINGLE n 1.082 0.0130 0.942 0.0153 -FMD C15 H15 SINGLE n 1.082 0.0130 0.944 0.0164 -FMD N16 H16 SINGLE n 1.016 0.0100 0.881 0.0200 +FMD F17 C1 SINGLE n 1.344 0.0112 1.344 0.0112 +FMD C1 C2 DOUBLE y 1.390 0.0139 1.390 0.0139 +FMD C1 C6 SINGLE y 1.380 0.0154 1.380 0.0154 +FMD C2 C18 SINGLE n 1.440 0.0100 1.440 0.0100 +FMD C2 C3 SINGLE y 1.406 0.0113 1.406 0.0113 +FMD C18 C19 TRIPLE n 1.189 0.0100 1.189 0.0100 +FMD C19 C20 SINGLE n 1.470 0.0100 1.470 0.0100 +FMD C20 O27 SINGLE n 1.427 0.0104 1.427 0.0104 +FMD C20 C23 SINGLE n 1.536 0.0200 1.536 0.0200 +FMD C23 N28 SINGLE n 1.473 0.0145 1.473 0.0145 +FMD C23 C24 SINGLE n 1.536 0.0101 1.536 0.0101 +FMD C24 O26 SINGLE n 1.427 0.0184 1.427 0.0184 +FMD C24 C25 SINGLE n 1.500 0.0200 1.500 0.0200 +FMD C3 C4 DOUBLE y 1.397 0.0116 1.397 0.0116 +FMD C3 C7 SINGLE n 1.462 0.0146 1.462 0.0146 +FMD C4 N9 SINGLE n 1.401 0.0100 1.401 0.0100 +FMD C4 C5 SINGLE y 1.379 0.0100 1.379 0.0100 +FMD N9 C8 SINGLE n 1.358 0.0100 1.358 0.0100 +FMD C8 O10 DOUBLE n 1.238 0.0155 1.238 0.0155 +FMD C8 C7 SINGLE n 1.487 0.0100 1.487 0.0100 +FMD C5 C6 DOUBLE y 1.387 0.0100 1.387 0.0100 +FMD C7 C11 DOUBLE n 1.361 0.0100 1.361 0.0100 +FMD C11 C12 SINGLE n 1.389 0.0164 1.389 0.0164 +FMD C12 C13 DOUBLE y 1.420 0.0100 1.420 0.0100 +FMD C12 N16 SINGLE y 1.371 0.0100 1.371 0.0100 +FMD C13 O21 SINGLE n 1.338 0.0100 1.338 0.0100 +FMD C13 C14 SINGLE y 1.419 0.0100 1.419 0.0100 +FMD O21 C22 SINGLE n 1.425 0.0200 1.425 0.0200 +FMD C14 C15 DOUBLE y 1.372 0.0100 1.372 0.0100 +FMD C15 N16 SINGLE y 1.351 0.0100 1.351 0.0100 +FMD C20 H20 SINGLE n 1.092 0.0100 0.990 0.0143 +FMD O27 H27 SINGLE n 0.972 0.0180 0.832 0.0200 +FMD C23 H23 SINGLE n 1.092 0.0100 0.986 0.0200 +FMD N28 H281 SINGLE n 1.018 0.0520 0.886 0.0200 +FMD N28 H282 SINGLE n 1.018 0.0520 0.886 0.0200 +FMD C24 H24 SINGLE n 1.092 0.0100 0.992 0.0200 +FMD O26 H26 SINGLE n 0.972 0.0180 0.864 0.0200 +FMD C25 H251 SINGLE n 1.092 0.0100 0.972 0.0156 +FMD C25 H252 SINGLE n 1.092 0.0100 0.972 0.0156 +FMD C25 H253 SINGLE n 1.092 0.0100 0.972 0.0156 +FMD N9 HN9 SINGLE n 1.013 0.0120 0.871 0.0119 +FMD C5 HC5 SINGLE n 1.085 0.0150 0.944 0.0122 +FMD C6 HC6 SINGLE n 1.085 0.0150 0.939 0.0142 +FMD C11 H11 SINGLE n 1.085 0.0150 0.948 0.0100 +FMD C22 H221 SINGLE n 1.092 0.0100 0.968 0.0174 +FMD C22 H222 SINGLE n 1.092 0.0100 0.968 0.0174 +FMD C22 H223 SINGLE n 1.092 0.0100 0.968 0.0174 +FMD C14 H14 SINGLE n 1.085 0.0150 0.943 0.0157 +FMD C15 H15 SINGLE n 1.085 0.0150 0.945 0.0193 +FMD N16 H16 SINGLE n 1.013 0.0120 0.887 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -136,89 +190,90 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FMD F17 C1 C2 120.179 1.50 -FMD F17 C1 C6 119.383 1.50 -FMD C2 C1 C6 120.438 1.50 -FMD C1 C2 C18 120.005 1.50 -FMD C1 C2 C3 119.462 1.50 -FMD C18 C2 C3 120.534 2.02 -FMD C2 C18 C19 177.290 1.99 -FMD C18 C19 C20 180.000 3.00 -FMD C19 C20 O27 109.984 1.89 -FMD C19 C20 C23 110.326 2.62 -FMD C19 C20 H20 109.370 1.50 -FMD O27 C20 C23 109.482 3.00 -FMD O27 C20 H20 108.710 1.50 -FMD C23 C20 H20 109.155 1.50 -FMD C20 O27 H27 109.255 3.00 -FMD C20 C23 N28 111.883 2.59 -FMD C20 C23 C24 111.094 2.85 -FMD C20 C23 H23 109.155 1.50 -FMD N28 C23 C24 111.883 2.59 -FMD N28 C23 H23 107.944 1.55 -FMD C24 C23 H23 107.639 1.50 -FMD C23 N28 H281 109.715 3.00 -FMD C23 N28 H282 109.715 3.00 -FMD H281 N28 H282 107.559 3.00 -FMD C23 C24 O26 109.040 1.72 -FMD C23 C24 C25 113.131 1.50 -FMD C23 C24 H24 108.500 1.50 -FMD O26 C24 C25 109.779 2.11 -FMD O26 C24 H24 108.878 1.50 -FMD C25 C24 H24 108.799 1.50 -FMD C24 O26 H26 109.608 2.55 -FMD C24 C25 H251 109.564 1.50 -FMD C24 C25 H252 109.564 1.50 -FMD C24 C25 H253 109.564 1.50 -FMD H251 C25 H252 109.425 1.50 -FMD H251 C25 H253 109.425 1.50 -FMD H252 C25 H253 109.425 1.50 -FMD C2 C3 C4 120.143 1.83 -FMD C2 C3 C7 132.772 2.35 -FMD C4 C3 C7 107.085 1.50 -FMD C3 C4 N9 109.064 1.50 -FMD C3 C4 C5 121.913 1.50 -FMD N9 C4 C5 129.023 1.50 -FMD C4 N9 C8 111.084 1.50 -FMD C4 N9 HN9 124.541 1.50 -FMD C8 N9 HN9 124.375 1.50 -FMD N9 C8 O10 125.251 1.50 -FMD N9 C8 C7 106.904 1.50 -FMD O10 C8 C7 127.845 1.50 -FMD C4 C5 C6 118.131 1.50 -FMD C4 C5 HC5 121.044 1.50 -FMD C6 C5 HC5 120.825 1.50 -FMD C1 C6 C5 119.913 1.50 -FMD C1 C6 HC6 120.329 1.50 -FMD C5 C6 HC6 119.759 1.50 -FMD C3 C7 C8 105.864 1.50 -FMD C3 C7 C11 129.133 3.00 -FMD C8 C7 C11 125.003 3.00 -FMD C7 C11 C12 129.815 3.00 -FMD C7 C11 H11 114.387 1.50 -FMD C12 C11 H11 115.798 1.83 -FMD C11 C12 C13 128.657 3.00 -FMD C11 C12 N16 124.335 3.00 -FMD C13 C12 N16 107.008 1.50 -FMD C12 C13 O21 122.069 3.00 -FMD C12 C13 C14 107.904 1.50 -FMD O21 C13 C14 130.027 1.50 -FMD C13 O21 C22 115.145 1.50 -FMD O21 C22 H221 109.442 1.50 -FMD O21 C22 H222 109.442 1.50 -FMD O21 C22 H223 109.442 1.50 -FMD H221 C22 H222 109.716 1.50 -FMD H221 C22 H223 109.716 1.50 -FMD H222 C22 H223 109.716 1.50 -FMD C13 C14 C15 107.383 1.50 -FMD C13 C14 H14 126.287 1.50 -FMD C15 C14 H14 126.330 1.50 -FMD C14 C15 N16 108.473 1.50 -FMD C14 C15 H15 126.266 1.85 -FMD N16 C15 H15 125.261 1.50 -FMD C12 N16 C15 109.232 1.50 -FMD C12 N16 H16 125.248 2.32 -FMD C15 N16 H16 125.520 1.50 +FMD F17 C1 C2 120.167 1.50 +FMD F17 C1 C6 119.391 1.50 +FMD C2 C1 C6 120.442 1.61 +FMD C1 C2 C18 120.096 1.86 +FMD C1 C2 C3 119.358 1.50 +FMD C18 C2 C3 120.546 3.00 +FMD C2 C18 C19 180.000 3.00 +FMD C18 C19 C20 180.000 3.00 +FMD C19 C20 O27 109.924 1.50 +FMD C19 C20 C23 110.534 3.00 +FMD C19 C20 H20 108.585 1.50 +FMD O27 C20 C23 109.581 3.00 +FMD O27 C20 H20 108.543 1.50 +FMD C23 C20 H20 110.088 1.50 +FMD C20 O27 H27 108.821 3.00 +FMD C20 C23 N28 111.845 3.00 +FMD C20 C23 C24 110.837 3.00 +FMD C20 C23 H23 109.091 1.59 +FMD N28 C23 C24 111.845 3.00 +FMD N28 C23 H23 107.384 3.00 +FMD C24 C23 H23 107.561 1.50 +FMD C23 N28 H281 110.021 3.00 +FMD C23 N28 H282 110.021 3.00 +FMD H281 N28 H282 108.140 3.00 +FMD C23 C24 O26 109.134 3.00 +FMD C23 C24 C25 113.105 2.48 +FMD C23 C24 H24 108.357 1.68 +FMD O26 C24 C25 109.974 3.00 +FMD O26 C24 H24 109.323 1.86 +FMD C25 C24 H24 109.170 2.61 +FMD C24 O26 H26 109.544 3.00 +FMD C24 C25 H251 109.532 1.50 +FMD C24 C25 H252 109.532 1.50 +FMD C24 C25 H253 109.532 1.50 +FMD H251 C25 H252 109.425 1.50 +FMD H251 C25 H253 109.425 1.50 +FMD H252 C25 H253 109.425 1.50 +FMD C2 C3 C4 120.358 3.00 +FMD C2 C3 C7 132.585 2.64 +FMD C4 C3 C7 107.057 1.50 +FMD C3 C4 N9 109.116 1.50 +FMD C3 C4 C5 121.814 1.50 +FMD N9 C4 C5 129.070 1.50 +FMD C4 N9 C8 111.008 1.50 +FMD C4 N9 HN9 124.642 2.65 +FMD C8 N9 HN9 124.350 1.50 +FMD N9 C8 O10 124.561 1.50 +FMD N9 C8 C7 106.859 1.50 +FMD O10 C8 C7 128.580 1.50 +FMD C4 C5 C6 118.121 1.50 +FMD C4 C5 HC5 121.013 1.50 +FMD C6 C5 HC5 120.865 1.50 +FMD C1 C6 C5 119.906 1.50 +FMD C1 C6 HC6 120.347 1.50 +FMD C5 C6 HC6 119.746 1.50 +FMD C3 C7 C8 105.961 1.50 +FMD C3 C7 C11 126.174 3.00 +FMD C8 C7 C11 127.865 1.50 +FMD C7 C11 C12 132.112 1.50 +FMD C7 C11 H11 113.801 1.50 +FMD C12 C11 H11 114.086 1.50 +FMD C11 C12 C13 127.852 3.00 +FMD C11 C12 N16 125.772 1.50 +FMD C13 C12 N16 106.376 1.61 +FMD C12 C13 O21 123.452 3.00 +FMD C12 C13 C14 107.641 1.50 +FMD O21 C13 C14 128.907 3.00 +FMD C13 O21 C22 115.258 1.50 +FMD O21 C22 H221 109.280 2.02 +FMD O21 C22 H222 109.280 2.02 +FMD O21 C22 H223 109.280 2.02 +FMD H221 C22 H222 109.741 2.20 +FMD H221 C22 H223 109.741 2.20 +FMD H222 C22 H223 109.741 2.20 +FMD C13 C14 C15 109.045 3.00 +FMD C13 C14 H14 124.857 2.59 +FMD C15 C14 H14 126.098 1.50 +FMD C14 C15 N16 108.042 1.50 +FMD C14 C15 H15 126.504 3.00 +FMD N16 C15 H15 125.454 1.92 +FMD C12 N16 C15 108.897 1.50 +FMD C12 N16 H16 125.183 3.00 +FMD C15 N16 H16 125.920 2.56 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -229,33 +284,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FMD const_26 C2 C3 C4 N9 180.000 10.0 2 -FMD sp2_sp2_16 C2 C3 C7 C11 0.000 5.0 2 -FMD sp2_sp2_1 C3 C4 N9 C8 0.000 5.0 2 -FMD const_29 C3 C4 C5 C6 0.000 10.0 2 -FMD sp2_sp2_7 O10 C8 N9 C4 180.000 5.0 2 -FMD sp2_sp2_12 C11 C7 C8 O10 0.000 5.0 2 -FMD const_33 C4 C5 C6 C1 0.000 10.0 2 -FMD sp2_sp2_17 C12 C11 C7 C3 180.000 5.0 2 -FMD const_39 F17 C1 C6 C5 180.000 10.0 2 -FMD const_20 F17 C1 C2 C18 0.000 10.0 2 -FMD sp2_sp2_21 C7 C11 C12 C13 180.000 5.0 2 -FMD const_sp2_sp2_4 C11 C12 C13 O21 0.000 5.0 2 -FMD const_43 C11 C12 N16 C15 180.000 10.0 2 -FMD sp2_sp2_25 C12 C13 O21 C22 180.000 5.0 2 -FMD const_sp2_sp2_7 O21 C13 C14 C15 180.000 5.0 2 -FMD sp3_sp3_41 H221 C22 O21 C13 -60.000 10.0 3 -FMD const_sp2_sp2_9 C13 C14 C15 N16 0.000 5.0 2 -FMD const_13 C14 C15 N16 C12 0.000 10.0 2 -FMD const_23 C18 C2 C3 C4 180.000 10.0 2 -FMD other_tor_1 C19 C18 C2 C1 90.000 10.0 1 -FMD other_tor_3 C2 C18 C19 C20 180.000 10.0 1 -FMD sp3_sp3_1 C19 C20 O27 H27 180.000 10.0 3 -FMD sp3_sp3_4 C19 C20 C23 N28 180.000 10.0 3 -FMD sp3_sp3_13 C20 C23 N28 H281 180.000 10.0 3 -FMD sp3_sp3_19 C20 C23 C24 O26 180.000 10.0 3 -FMD sp3_sp3_28 C23 C24 O26 H26 180.000 10.0 3 -FMD sp3_sp3_31 C23 C24 C25 H251 180.000 10.0 3 +FMD const_0 C2 C3 C4 N9 180.000 0.0 1 +FMD sp2_sp2_1 C2 C3 C7 C11 0.000 5.0 1 +FMD sp2_sp2_2 C3 C4 N9 C8 0.000 5.0 1 +FMD const_1 C3 C4 C5 C6 0.000 0.0 1 +FMD sp2_sp2_3 O10 C8 N9 C4 180.000 5.0 1 +FMD sp2_sp2_4 C11 C7 C8 O10 0.000 5.0 1 +FMD const_2 C4 C5 C6 C1 0.000 0.0 1 +FMD sp2_sp2_5 C12 C11 C7 C3 180.000 5.0 2 +FMD const_3 F17 C1 C6 C5 180.000 0.0 1 +FMD const_4 F17 C1 C2 C18 0.000 0.0 1 +FMD sp2_sp2_6 C7 C11 C12 C13 180.000 5.0 2 +FMD const_5 C11 C12 C13 O21 0.000 0.0 1 +FMD const_6 C11 C12 N16 C15 180.000 0.0 1 +FMD sp2_sp2_7 C12 C13 O21 C22 180.000 5.0 2 +FMD const_7 O21 C13 C14 C15 180.000 0.0 1 +FMD sp2_sp3_1 H221 C22 O21 C13 -60.000 20.0 3 +FMD const_8 C13 C14 C15 N16 0.000 0.0 1 +FMD const_9 C14 C15 N16 C12 0.000 0.0 1 +FMD const_10 C18 C2 C3 C4 180.000 0.0 1 +FMD sp3_sp3_1 C19 C20 O27 H27 180.000 10.0 3 +FMD sp3_sp3_2 C19 C20 C23 N28 180.000 10.0 3 +FMD sp3_sp3_3 C20 C23 N28 H281 180.000 10.0 3 +FMD sp3_sp3_4 C20 C23 C24 O26 180.000 10.0 3 +FMD sp3_sp3_5 C23 C24 O26 H26 180.000 10.0 3 +FMD sp3_sp3_6 C23 C24 C25 H251 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -264,71 +318,96 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -FMD chir_1 C20 O27 C23 C19 negative -FMD chir_2 C23 N28 C20 C24 positive -FMD chir_3 C24 O26 C23 C25 negative +FMD chir_1 C20 O27 C23 C19 negative +FMD chir_2 C23 N28 C20 C24 positive +FMD chir_3 C24 O26 C23 C25 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FMD plan-1 C1 0.020 -FMD plan-1 C18 0.020 -FMD plan-1 C2 0.020 -FMD plan-1 C3 0.020 -FMD plan-1 C4 0.020 -FMD plan-1 C5 0.020 -FMD plan-1 C6 0.020 -FMD plan-1 C7 0.020 -FMD plan-1 F17 0.020 -FMD plan-1 HC5 0.020 -FMD plan-1 HC6 0.020 -FMD plan-1 N9 0.020 -FMD plan-2 C11 0.020 -FMD plan-2 C12 0.020 -FMD plan-2 C13 0.020 -FMD plan-2 C14 0.020 -FMD plan-2 C15 0.020 -FMD plan-2 H14 0.020 -FMD plan-2 H15 0.020 -FMD plan-2 H16 0.020 -FMD plan-2 N16 0.020 -FMD plan-2 O21 0.020 -FMD plan-3 C4 0.020 -FMD plan-3 C8 0.020 -FMD plan-3 HN9 0.020 -FMD plan-3 N9 0.020 -FMD plan-4 C7 0.020 -FMD plan-4 C8 0.020 -FMD plan-4 N9 0.020 -FMD plan-4 O10 0.020 -FMD plan-5 C11 0.020 -FMD plan-5 C3 0.020 -FMD plan-5 C7 0.020 -FMD plan-5 C8 0.020 -FMD plan-6 C11 0.020 -FMD plan-6 C12 0.020 -FMD plan-6 C7 0.020 -FMD plan-6 H11 0.020 +FMD plan-1 C1 0.020 +FMD plan-1 C18 0.020 +FMD plan-1 C2 0.020 +FMD plan-1 C3 0.020 +FMD plan-1 C4 0.020 +FMD plan-1 C5 0.020 +FMD plan-1 C6 0.020 +FMD plan-1 C7 0.020 +FMD plan-1 F17 0.020 +FMD plan-1 HC5 0.020 +FMD plan-1 HC6 0.020 +FMD plan-1 N9 0.020 +FMD plan-2 C11 0.020 +FMD plan-2 C12 0.020 +FMD plan-2 C13 0.020 +FMD plan-2 C14 0.020 +FMD plan-2 C15 0.020 +FMD plan-2 H14 0.020 +FMD plan-2 H15 0.020 +FMD plan-2 H16 0.020 +FMD plan-2 N16 0.020 +FMD plan-2 O21 0.020 +FMD plan-3 C4 0.020 +FMD plan-3 C8 0.020 +FMD plan-3 HN9 0.020 +FMD plan-3 N9 0.020 +FMD plan-4 C7 0.020 +FMD plan-4 C8 0.020 +FMD plan-4 N9 0.020 +FMD plan-4 O10 0.020 +FMD plan-5 C11 0.020 +FMD plan-5 C3 0.020 +FMD plan-5 C7 0.020 +FMD plan-5 C8 0.020 +FMD plan-6 C11 0.020 +FMD plan-6 C12 0.020 +FMD plan-6 C7 0.020 +FMD plan-6 H11 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FMD ring-1 C3 NO +FMD ring-1 C4 NO +FMD ring-1 N9 NO +FMD ring-1 C8 NO +FMD ring-1 C7 NO +FMD ring-2 C1 YES +FMD ring-2 C2 YES +FMD ring-2 C3 YES +FMD ring-2 C4 YES +FMD ring-2 C5 YES +FMD ring-2 C6 YES +FMD ring-3 C12 YES +FMD ring-3 C13 YES +FMD ring-3 C14 YES +FMD ring-3 C15 YES +FMD ring-3 N16 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -FMD SMILES ACDLabs 10.04 Fc1c(C#CC(O)C(N)C(O)C)c\2c(cc1)NC(=O)C/2=C/c3c(OC)ccn3 -FMD SMILES_CANONICAL CACTVS 3.341 COc1cc[nH]c1/C=C/2C(=O)Nc3ccc(F)c(C#C[C@@H](O)[C@@H](N)[C@@H](C)O)c/23 -FMD SMILES CACTVS 3.341 COc1cc[nH]c1C=C2C(=O)Nc3ccc(F)c(C#C[CH](O)[CH](N)[CH](C)O)c23 -FMD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]([C@@H]([C@@H](C#Cc1c(ccc2c1/C(=C/c3c(cc[nH]3)OC)/C(=O)N2)F)O)N)O -FMD SMILES "OpenEye OEToolkits" 1.5.0 CC(C(C(C#Cc1c(ccc2c1C(=Cc3c(cc[nH]3)OC)C(=O)N2)F)O)N)O -FMD InChI InChI 1.03 InChI=1S/C20H20FN3O4/c1-10(25)19(22)16(26)6-3-11-13(21)4-5-14-18(11)12(20(27)24-14)9-15-17(28-2)7-8-23-15/h4-5,7-10,16,19,23,25-26H,22H2,1-2H3,(H,24,27)/b12-9-/t10-,16-,19+/m1/s1 -FMD InChIKey InChI 1.03 RAKYKJWUUUKCCW-MPLBGYFPSA-N +FMD SMILES ACDLabs 10.04 "Fc1c(C#CC(O)C(N)C(O)C)c\2c(cc1)NC(=O)C/2=C/c3c(OC)ccn3" +FMD SMILES_CANONICAL CACTVS 3.341 "COc1cc[nH]c1/C=C/2C(=O)Nc3ccc(F)c(C#C[C@@H](O)[C@@H](N)[C@@H](C)O)c/23" +FMD SMILES CACTVS 3.341 "COc1cc[nH]c1C=C2C(=O)Nc3ccc(F)c(C#C[CH](O)[CH](N)[CH](C)O)c23" +FMD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]([C@@H]([C@@H](C#Cc1c(ccc2c1/C(=C/c3c(cc[nH]3)OC)/C(=O)N2)F)O)N)O" +FMD SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(C(C#Cc1c(ccc2c1C(=Cc3c(cc[nH]3)OC)C(=O)N2)F)O)N)O" +FMD InChI InChI 1.03 "InChI=1S/C20H20FN3O4/c1-10(25)19(22)16(26)6-3-11-13(21)4-5-14-18(11)12(20(27)24-14)9-15-17(28-2)7-8-23-15/h4-5,7-10,16,19,23,25-26H,22H2,1-2H3,(H,24,27)/b12-9-/t10-,16-,19+/m1/s1" +FMD InChIKey InChI 1.03 RAKYKJWUUUKCCW-MPLBGYFPSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FMD acedrg 243 "dictionary generator" -FMD acedrg_database 11 "data source" -FMD rdkit 2017.03.2 "Chemoinformatics tool" -FMD refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FMD acedrg 326 "dictionary generator" +FMD acedrg_database 12 "data source" +FMD rdkit 2023.03.3 "Chemoinformatics tool" +FMD servalcat 0.4.120 'optimization tool' diff --git a/f/FNV.cif b/f/FNV.cif index 6091c6b16..4809d9504 100644 --- a/f/FNV.cif +++ b/f/FNV.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,178 +7,257 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FNV FNV 4-methyl-1-{[(2R)-5-oxomorpholin-2-yl]methyl}-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile NON-POLYMER 72 42 . -# +FNV FNV "4-methyl-1-{[(2R)-5-oxomorpholin-2-yl]methyl}-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile" NON-POLYMER 72 42 . + data_comp_FNV -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FNV C4 C CR56 0 13.356 7.817 12.697 -FNV C5 C CR56 0 13.632 9.192 12.443 -FNV C6 C CR6 0 12.546 10.013 12.042 -FNV N1 N NRD6 0 11.315 9.451 11.921 -FNV N3 N NRD6 0 12.120 7.296 12.566 -FNV C2 C CR16 0 11.164 8.143 12.184 -FNV CAA C CH3 0 7.899 17.037 12.299 -FNV CAG C CSP 0 9.043 21.867 15.052 -FNV CAI C CR16 0 11.318 18.125 10.958 -FNV CAJ C CR16 0 11.561 19.299 11.648 -FNV CAK C CR15 0 15.028 9.496 12.655 -FNV CAL C CR15 0 8.653 19.736 13.767 -FNV CAM C CH2 0 11.991 12.922 10.046 -FNV CAN C CH2 0 11.490 13.363 12.454 -FNV CAO C CH2 0 10.979 14.002 9.690 -FNV CAP C CH2 0 10.490 14.417 12.001 -FNV CAQ C CH2 0 10.828 23.407 10.143 -FNV CAR C CH2 0 12.391 24.133 12.468 -FNV CAS C CH2 0 9.979 16.102 10.336 -FNV CAT C CH2 0 17.168 8.284 13.356 -FNV CAU C CH2 0 11.651 21.882 13.426 -FNV CBB C CR6 0 11.598 24.687 10.167 -FNV CBC C CR6 0 9.171 17.814 12.069 -FNV CBD C CR5 0 15.722 8.407 13.037 -FNV CBE C CR5 0 9.413 20.874 14.111 -FNV CBF C CR6 0 10.145 17.370 11.145 -FNV CBH C CR56 0 9.400 19.014 12.786 -FNV CBK C CR56 0 10.597 19.731 12.561 -FNV CBL C CH1 0 11.671 12.295 11.391 -FNV CBM C CH1 0 11.359 23.018 12.426 -FNV CBP C CT 0 17.977 7.629 12.252 -FNV FAD F F 0 17.839 8.273 11.096 -FNV FAE F F 0 19.274 7.613 12.543 -FNV FAF F F 0 17.600 6.370 12.053 -FNV NAB N NSP 0 8.732 22.657 15.825 -FNV NAX N NR6 0 12.284 24.965 11.274 -FNV NAY N NH1 0 12.716 11.351 11.775 -FNV NBN N NT 0 10.895 15.024 10.733 -FNV NBO N NT 0 10.588 20.873 13.401 -FNV OAC O O 0 11.587 25.456 9.198 -FNV OAZ O O2 0 11.284 22.460 11.108 -FNV SBA S S2 0 14.759 7.047 13.151 -FNV H1 H H 0 10.302 7.791 12.090 -FNV H2 H H 0 7.380 17.445 13.010 -FNV H3 H H 0 8.118 16.124 12.548 -FNV H4 H H 0 7.373 17.030 11.482 -FNV H5 H H 0 11.957 17.825 10.346 -FNV H6 H H 0 12.349 19.787 11.509 -FNV H7 H H 0 15.402 10.352 12.538 -FNV H8 H H 0 7.813 19.492 14.115 -FNV H9 H H 0 11.984 12.226 9.353 -FNV H10 H H 0 12.891 13.313 10.075 -FNV H11 H H 0 11.174 12.946 13.285 -FNV H12 H H 0 12.356 13.790 12.638 -FNV H13 H H 0 11.240 14.416 8.849 -FNV H14 H H 0 10.103 13.597 9.568 -FNV H15 H H 0 10.420 15.104 12.687 -FNV H16 H H 0 9.614 14.006 11.896 -FNV H17 H H 0 9.872 23.601 10.311 -FNV H18 H H 0 10.897 23.004 9.242 -FNV H19 H H 0 13.287 23.742 12.518 -FNV H20 H H 0 12.243 24.680 13.266 -FNV H21 H H 0 10.139 16.323 9.392 -FNV H22 H H 0 9.056 15.776 10.404 -FNV H23 H H 0 17.267 7.762 14.173 -FNV H24 H H 0 17.528 9.172 13.528 -FNV H25 H H 0 11.726 22.255 14.341 -FNV H26 H H 0 12.514 21.454 13.201 -FNV H27 H H 0 10.816 11.818 11.300 -FNV H28 H H 0 10.471 23.392 12.646 -FNV H29 H H 0 12.702 25.706 11.285 -FNV H30 H H 0 13.525 11.670 11.839 +FNV C4 C1 C CR56 0 13.518 7.646 11.692 +FNV C5 C2 C CR56 0 13.614 8.974 12.086 +FNV C6 C3 C CR6 0 12.521 9.827 11.766 +FNV N1 N1 N N20 0 11.471 9.292 11.101 +FNV N3 N2 N N20 0 12.463 7.132 11.035 +FNV C2 C4 C CR16 0 11.489 7.993 10.773 +FNV CAA C5 C CH3 0 7.953 17.202 13.032 +FNV CAG C6 C CSP 0 9.645 22.216 15.019 +FNV CAI C7 C CR16 0 11.114 17.999 11.017 +FNV CAJ C8 C CR16 0 11.504 19.223 11.521 +FNV CAK C9 C CR15 0 14.872 9.248 12.783 +FNV CAL C10 C CR15 0 9.042 20.010 14.037 +FNV CAM C11 C CH2 0 11.664 12.724 10.428 +FNV CAN C12 C CH2 0 11.398 13.260 12.878 +FNV CAO C13 C CH2 0 10.648 13.819 10.115 +FNV CAP C14 C CH2 0 10.391 14.340 12.492 +FNV CAQ C15 C CH2 0 10.739 23.278 9.721 +FNV CAR C16 C CH2 0 12.539 24.200 11.819 +FNV CAS C17 C CH2 0 9.704 15.976 10.792 +FNV CAT C18 C CH2 0 17.021 8.041 13.535 +FNV CAU C19 C CH2 0 11.944 21.994 13.003 +FNV CBB C20 C CR6 0 11.532 24.543 9.561 +FNV CBC C21 C CR6 0 9.192 17.880 12.491 +FNV CBD C22 C CR5 0 15.662 8.159 12.892 +FNV CBE C23 C CR5 0 9.843 21.122 14.132 +FNV CBF C24 C CR6 0 9.985 17.313 11.469 +FNV CBH C25 C CR56 0 9.582 19.149 13.026 +FNV CBK C26 C CR56 0 10.730 19.794 12.529 +FNV CBL C27 C CH1 0 11.458 12.150 11.827 +FNV CBM C28 C CH1 0 11.516 23.063 12.011 +FNV CBP C29 C CT 0 18.131 8.599 12.702 +FNV FAD F1 F F 0 17.987 9.902 12.471 +FNV FAE F2 F F 0 19.322 8.448 13.280 +FNV FAF F3 F F 0 18.214 8.011 11.510 +FNV NAB N3 N NSP 0 9.487 23.094 15.730 +FNV NAX N4 N NH1 0 12.320 24.919 10.558 +FNV NAY N5 N NH1 0 12.499 11.156 12.095 +FNV NBN N6 N N30 0 10.642 14.881 11.141 +FNV NBO N7 N NH0 0 10.881 21.004 13.218 +FNV OAC O1 O O 0 11.426 25.208 8.513 +FNV OAZ O2 O O2 0 11.237 22.413 10.754 +FNV SBA S1 S S2 0 14.918 6.767 12.160 +FNV H1 H1 H H 0 10.735 7.666 10.313 +FNV H2 H2 H H 0 7.588 17.712 13.771 +FNV H3 H3 H H 0 8.178 16.312 13.344 +FNV H4 H4 H H 0 7.288 17.138 12.329 +FNV H5 H5 H H 0 11.633 17.614 10.338 +FNV H6 H6 H H 0 12.277 19.657 11.189 +FNV H7 H7 H H 0 15.121 10.077 13.123 +FNV H8 H8 H H 0 8.274 19.854 14.555 +FNV H9 H9 H H 0 12.576 13.092 10.358 +FNV H10 H10 H H 0 11.579 11.999 9.765 +FNV H11 H11 H H 0 12.292 13.664 12.976 +FNV H12 H12 H H 0 11.144 12.870 13.747 +FNV H13 H13 H H 0 9.758 13.421 10.043 +FNV H14 H14 H H 0 10.872 14.206 9.248 +FNV H15 H15 H H 0 9.487 13.968 12.538 +FNV H16 H16 H H 0 10.448 15.061 13.146 +FNV H17 H17 H H 0 10.750 22.791 8.868 +FNV H18 H18 H H 0 9.805 23.511 9.915 +FNV H19 H19 H H 0 12.465 24.833 12.575 +FNV H20 H20 H H 0 13.455 23.824 11.818 +FNV H21 H21 H H 0 8.783 15.689 10.971 +FNV H22 H22 H H 0 9.724 16.120 9.818 +FNV H23 H23 H H 0 17.004 8.512 14.400 +FNV H24 H24 H H 0 17.204 7.090 13.715 +FNV H25 H25 H H 0 12.174 22.419 13.867 +FNV H26 H26 H H 0 12.757 21.540 12.665 +FNV H27 H27 H H 0 10.584 11.690 11.837 +FNV H28 H28 H H 0 10.673 23.448 12.361 +FNV H29 H29 H H 0 12.749 25.669 10.452 +FNV H30 H30 H H 0 13.205 11.458 12.505 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FNV C4 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a]){1|C<4>,1|N<2>,1|N<3>,2|H<1>} +FNV C5 C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]H)(C[6a]N[6a]N){1|C<3>,1|C<4>} +FNV C6 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NC[6]H){1|C<3>,1|N<2>,1|S<2>,2|H<1>} +FNV N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){2|C<3>} +FNV N3 N[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]N[6a]H){3|C<3>} +FNV C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,1|N<3>,1|S<2>} +FNV CAA C(C[6a]C[5a,6a]C[6a])(H)3 +FNV CAG C(C[5a]C[5a]N[5a])(N) +FNV CAI C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|N<3>} +FNV CAJ C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){2|C<4>,3|C<3>} +FNV CAK C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|N<3>,2|N<2>} +FNV CAL C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|C<4>} +FNV CAM C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +FNV CAN C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +FNV CAO C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +FNV CAP C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +FNV CAQ C[6](C[6]N[6]O)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +FNV CAR C[6](C[6]O[6]CH)(N[6]C[6]H)(H)2{1|C<4>,1|O<1>} +FNV CAS C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +FNV CAT C(C[5a]C[5a]S[5a])(CF3)(H)2 +FNV CAU C(N[5a]C[5a,6a]C[5a])(C[6]C[6]O[6]H)(H)2 +FNV CBB C[6](C[6]O[6]HH)(N[6]C[6]H)(O){1|C<4>,2|H<1>} +FNV CBC C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(CH3){1|N<3>,2|C<3>,2|H<1>} +FNV CBD C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){1|C<3>,1|N<2>} +FNV CBE C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CN){2|C<3>} +FNV CBF C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(CN[6]HH){1|H<1>,2|C<3>} +FNV CBH C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +FNV CBK C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<2>,1|C<3>,1|C<4>,2|H<1>} +FNV CBL C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|N<3>,4|H<1>} +FNV CBM C[6](C[6]N[6]HH)(CN[5a]HH)(O[6]C[6])(H){1|C<3>,3|H<1>} +FNV CBP C(CC[5a]HH)(F)3 +FNV FAD F(CCFF) +FNV FAE F(CCFF) +FNV FAF F(CCFF) +FNV NAB N(CC[5a]) +FNV NAX N[6](C[6]C[6]HH)(C[6]C[6]O)(H){1|C<4>,1|O<2>,3|H<1>} +FNV NAY N(C[6a]C[5a,6a]N[6a])(C[6]C[6]2H)(H) +FNV NBN N[6](C[6]C[6]HH)2(CC[6a]HH){1|C<4>,4|H<1>} +FNV NBO N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6]HH){2|C<3>,2|H<1>} +FNV OAC O(C[6]C[6]N[6]) +FNV OAZ O[6](C[6]C[6]CH)(C[6]C[6]HH){1|N<3>,1|O<1>,2|H<1>} +FNV SBA S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|H<1>,2|C<3>} +FNV H1 H(C[6a]N[6a]2) +FNV H2 H(CC[6a]HH) +FNV H3 H(CC[6a]HH) +FNV H4 H(CC[6a]HH) +FNV H5 H(C[6a]C[6a]2) +FNV H6 H(C[6a]C[5a,6a]C[6a]) +FNV H7 H(C[5a]C[5a,6a]C[5a]) +FNV H8 H(C[5a]C[5a,6a]C[5a]) +FNV H9 H(C[6]C[6]2H) +FNV H10 H(C[6]C[6]2H) +FNV H11 H(C[6]C[6]2H) +FNV H12 H(C[6]C[6]2H) +FNV H13 H(C[6]C[6]N[6]H) +FNV H14 H(C[6]C[6]N[6]H) +FNV H15 H(C[6]C[6]N[6]H) +FNV H16 H(C[6]C[6]N[6]H) +FNV H17 H(C[6]C[6]O[6]H) +FNV H18 H(C[6]C[6]O[6]H) +FNV H19 H(C[6]C[6]N[6]H) +FNV H20 H(C[6]C[6]N[6]H) +FNV H21 H(CC[6a]N[6]H) +FNV H22 H(CC[6a]N[6]H) +FNV H23 H(CC[5a]CH) +FNV H24 H(CC[5a]CH) +FNV H25 H(CN[5a]C[6]H) +FNV H26 H(CN[5a]C[6]H) +FNV H27 H(C[6]C[6]2N) +FNV H28 H(C[6]C[6]O[6]C) +FNV H29 H(N[6]C[6]2) +FNV H30 H(NC[6a]C[6]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FNV CBB OAC DOUBLE n 1.237 0.0107 1.237 0.0107 -FNV CAM CAO SINGLE n 1.517 0.0183 1.517 0.0183 -FNV CAO NBN SINGLE n 1.458 0.0100 1.458 0.0100 -FNV CAM CBL SINGLE n 1.517 0.0100 1.517 0.0100 -FNV CAQ CBB SINGLE n 1.487 0.0146 1.487 0.0146 -FNV CAQ OAZ SINGLE n 1.425 0.0100 1.425 0.0100 -FNV CBB NAX SINGLE n 1.326 0.0114 1.326 0.0114 -FNV CAS NBN SINGLE n 1.465 0.0100 1.465 0.0100 -FNV CAS CBF SINGLE n 1.509 0.0100 1.509 0.0100 -FNV CAP NBN SINGLE n 1.458 0.0100 1.458 0.0100 -FNV CBM OAZ SINGLE n 1.430 0.0108 1.430 0.0108 -FNV CBP FAD SINGLE n 1.329 0.0135 1.329 0.0135 -FNV CAI CBF DOUBLE y 1.398 0.0200 1.398 0.0200 -FNV CAI CAJ SINGLE y 1.375 0.0200 1.375 0.0200 -FNV CBC CBF SINGLE y 1.403 0.0111 1.403 0.0111 -FNV CBL NAY SINGLE n 1.457 0.0100 1.457 0.0100 -FNV CAN CBL SINGLE n 1.517 0.0100 1.517 0.0100 -FNV CAR NAX SINGLE n 1.457 0.0100 1.457 0.0100 -FNV N1 C2 DOUBLE y 1.339 0.0100 1.339 0.0100 -FNV C6 N1 SINGLE y 1.353 0.0100 1.353 0.0100 -FNV CAJ CBK DOUBLE y 1.392 0.0100 1.392 0.0100 -FNV C6 NAY SINGLE n 1.351 0.0200 1.351 0.0200 -FNV N3 C2 SINGLE y 1.330 0.0100 1.330 0.0100 -FNV CBP FAF SINGLE n 1.329 0.0135 1.329 0.0135 -FNV CAA CBC SINGLE n 1.505 0.0100 1.505 0.0100 -FNV CBC CBH DOUBLE y 1.406 0.0127 1.406 0.0127 -FNV C5 C6 DOUBLE y 1.414 0.0103 1.414 0.0103 -FNV CAN CAP SINGLE n 1.517 0.0183 1.517 0.0183 -FNV CBP FAE SINGLE n 1.329 0.0135 1.329 0.0135 -FNV CAT CBP SINGLE n 1.515 0.0200 1.515 0.0200 -FNV C4 N3 DOUBLE y 1.338 0.0176 1.338 0.0176 -FNV C4 C5 SINGLE y 1.401 0.0200 1.401 0.0200 -FNV C5 CAK SINGLE y 1.432 0.0110 1.432 0.0110 -FNV CAR CBM SINGLE n 1.518 0.0147 1.518 0.0147 -FNV CAU CBM SINGLE n 1.540 0.0193 1.540 0.0193 -FNV CBH CBK SINGLE y 1.410 0.0100 1.410 0.0100 -FNV CBK NBO SINGLE y 1.408 0.0200 1.408 0.0200 -FNV C4 SBA SINGLE y 1.695 0.0200 1.695 0.0200 -FNV CAL CBH SINGLE y 1.429 0.0113 1.429 0.0113 -FNV CAK CBD DOUBLE y 1.338 0.0151 1.338 0.0151 -FNV CBD SBA SINGLE y 1.695 0.0200 1.695 0.0200 -FNV CAT CBD SINGLE n 1.486 0.0100 1.486 0.0100 -FNV CAU NBO SINGLE n 1.465 0.0100 1.465 0.0100 -FNV CBE NBO SINGLE y 1.371 0.0105 1.371 0.0105 -FNV CAL CBE DOUBLE y 1.417 0.0200 1.417 0.0200 -FNV CAG CBE SINGLE n 1.417 0.0100 1.417 0.0100 -FNV CAG NAB TRIPLE n 1.149 0.0200 1.149 0.0200 -FNV C2 H1 SINGLE n 1.082 0.0130 0.935 0.0100 -FNV CAA H2 SINGLE n 1.089 0.0100 0.971 0.0120 -FNV CAA H3 SINGLE n 1.089 0.0100 0.971 0.0120 -FNV CAA H4 SINGLE n 1.089 0.0100 0.971 0.0120 -FNV CAI H5 SINGLE n 1.082 0.0130 0.935 0.0103 -FNV CAJ H6 SINGLE n 1.082 0.0130 0.938 0.0185 -FNV CAK H7 SINGLE n 1.082 0.0130 0.942 0.0149 -FNV CAL H8 SINGLE n 1.082 0.0130 0.942 0.0152 -FNV CAM H9 SINGLE n 1.089 0.0100 0.982 0.0100 -FNV CAM H10 SINGLE n 1.089 0.0100 0.982 0.0100 -FNV CAN H11 SINGLE n 1.089 0.0100 0.982 0.0100 -FNV CAN H12 SINGLE n 1.089 0.0100 0.982 0.0100 -FNV CAO H13 SINGLE n 1.089 0.0100 0.973 0.0129 -FNV CAO H14 SINGLE n 1.089 0.0100 0.973 0.0129 -FNV CAP H15 SINGLE n 1.089 0.0100 0.973 0.0129 -FNV CAP H16 SINGLE n 1.089 0.0100 0.973 0.0129 -FNV CAQ H17 SINGLE n 1.089 0.0100 0.990 0.0100 -FNV CAQ H18 SINGLE n 1.089 0.0100 0.990 0.0100 -FNV CAR H19 SINGLE n 1.089 0.0100 0.979 0.0148 -FNV CAR H20 SINGLE n 1.089 0.0100 0.979 0.0148 -FNV CAS H21 SINGLE n 1.089 0.0100 0.982 0.0103 -FNV CAS H22 SINGLE n 1.089 0.0100 0.982 0.0103 -FNV CAT H23 SINGLE n 1.089 0.0100 0.974 0.0100 -FNV CAT H24 SINGLE n 1.089 0.0100 0.974 0.0100 -FNV CAU H25 SINGLE n 1.089 0.0100 0.990 0.0100 -FNV CAU H26 SINGLE n 1.089 0.0100 0.990 0.0100 -FNV CBL H27 SINGLE n 1.089 0.0100 0.985 0.0100 -FNV CBM H28 SINGLE n 1.089 0.0100 0.987 0.0182 -FNV NAX H29 SINGLE n 1.016 0.0100 0.849 0.0200 -FNV NAY H30 SINGLE n 1.016 0.0100 0.873 0.0200 +FNV CBB OAC DOUBLE n 1.245 0.0100 1.245 0.0100 +FNV CAM CAO SINGLE n 1.520 0.0101 1.520 0.0101 +FNV CAO NBN SINGLE n 1.460 0.0100 1.460 0.0100 +FNV CAM CBL SINGLE n 1.518 0.0127 1.518 0.0127 +FNV CAQ CBB SINGLE n 1.484 0.0200 1.484 0.0200 +FNV CAQ OAZ SINGLE n 1.424 0.0129 1.424 0.0129 +FNV CBB NAX SINGLE n 1.320 0.0100 1.320 0.0100 +FNV CAS NBN SINGLE n 1.467 0.0103 1.467 0.0103 +FNV CAS CBF SINGLE n 1.507 0.0160 1.507 0.0160 +FNV CAP NBN SINGLE n 1.460 0.0100 1.460 0.0100 +FNV CBM OAZ SINGLE n 1.424 0.0151 1.424 0.0151 +FNV CBP FAD SINGLE n 1.332 0.0100 1.332 0.0100 +FNV CAI CBF DOUBLE y 1.395 0.0109 1.395 0.0109 +FNV CAI CAJ SINGLE y 1.380 0.0100 1.380 0.0100 +FNV CBC CBF SINGLE y 1.404 0.0106 1.404 0.0106 +FNV CBL NAY SINGLE n 1.458 0.0107 1.458 0.0107 +FNV CAN CBL SINGLE n 1.518 0.0127 1.518 0.0127 +FNV CAR NAX SINGLE n 1.460 0.0152 1.460 0.0152 +FNV N1 C2 DOUBLE y 1.339 0.0100 1.339 0.0100 +FNV C6 N1 SINGLE y 1.349 0.0100 1.349 0.0100 +FNV CAJ CBK DOUBLE y 1.393 0.0100 1.393 0.0100 +FNV C6 NAY SINGLE n 1.345 0.0188 1.345 0.0188 +FNV N3 C2 SINGLE y 1.327 0.0100 1.327 0.0100 +FNV CBP FAF SINGLE n 1.332 0.0100 1.332 0.0100 +FNV CAA CBC SINGLE n 1.507 0.0100 1.507 0.0100 +FNV CBC CBH DOUBLE y 1.423 0.0152 1.423 0.0152 +FNV C5 C6 DOUBLE y 1.420 0.0104 1.420 0.0104 +FNV CAN CAP SINGLE n 1.520 0.0101 1.520 0.0101 +FNV CBP FAE SINGLE n 1.332 0.0100 1.332 0.0100 +FNV CAT CBP SINGLE n 1.496 0.0100 1.496 0.0100 +FNV C4 N3 DOUBLE y 1.348 0.0128 1.348 0.0128 +FNV C4 C5 SINGLE y 1.388 0.0127 1.388 0.0127 +FNV C5 CAK SINGLE y 1.443 0.0200 1.443 0.0200 +FNV CAR CBM SINGLE n 1.526 0.0170 1.526 0.0170 +FNV CAU CBM SINGLE n 1.513 0.0139 1.513 0.0139 +FNV CBH CBK SINGLE y 1.408 0.0100 1.408 0.0100 +FNV CBK NBO SINGLE y 1.390 0.0156 1.390 0.0156 +FNV C4 SBA SINGLE y 1.723 0.0100 1.723 0.0100 +FNV CAL CBH SINGLE y 1.434 0.0200 1.434 0.0200 +FNV CAK CBD DOUBLE y 1.348 0.0100 1.348 0.0100 +FNV CBD SBA SINGLE y 1.743 0.0100 1.743 0.0100 +FNV CAT CBD SINGLE n 1.508 0.0173 1.508 0.0173 +FNV CAU NBO SINGLE n 1.461 0.0147 1.461 0.0147 +FNV CBE NBO SINGLE y 1.384 0.0131 1.384 0.0131 +FNV CAL CBE DOUBLE y 1.376 0.0147 1.376 0.0147 +FNV CAG CBE SINGLE n 1.421 0.0100 1.421 0.0100 +FNV CAG NAB TRIPLE n 1.141 0.0100 1.141 0.0100 +FNV C2 H1 SINGLE n 1.085 0.0150 0.942 0.0105 +FNV CAA H2 SINGLE n 1.092 0.0100 0.970 0.0125 +FNV CAA H3 SINGLE n 1.092 0.0100 0.970 0.0125 +FNV CAA H4 SINGLE n 1.092 0.0100 0.970 0.0125 +FNV CAI H5 SINGLE n 1.085 0.0150 0.938 0.0104 +FNV CAJ H6 SINGLE n 1.085 0.0150 0.947 0.0200 +FNV CAK H7 SINGLE n 1.085 0.0150 0.930 0.0100 +FNV CAL H8 SINGLE n 1.085 0.0150 0.939 0.0100 +FNV CAM H9 SINGLE n 1.092 0.0100 0.986 0.0100 +FNV CAM H10 SINGLE n 1.092 0.0100 0.986 0.0100 +FNV CAN H11 SINGLE n 1.092 0.0100 0.986 0.0100 +FNV CAN H12 SINGLE n 1.092 0.0100 0.986 0.0100 +FNV CAO H13 SINGLE n 1.092 0.0100 0.973 0.0187 +FNV CAO H14 SINGLE n 1.092 0.0100 0.973 0.0187 +FNV CAP H15 SINGLE n 1.092 0.0100 0.973 0.0187 +FNV CAP H16 SINGLE n 1.092 0.0100 0.973 0.0187 +FNV CAQ H17 SINGLE n 1.092 0.0100 0.982 0.0104 +FNV CAQ H18 SINGLE n 1.092 0.0100 0.982 0.0104 +FNV CAR H19 SINGLE n 1.092 0.0100 0.989 0.0100 +FNV CAR H20 SINGLE n 1.092 0.0100 0.989 0.0100 +FNV CAS H21 SINGLE n 1.092 0.0100 0.982 0.0141 +FNV CAS H22 SINGLE n 1.092 0.0100 0.982 0.0141 +FNV CAT H23 SINGLE n 1.092 0.0100 0.985 0.0142 +FNV CAT H24 SINGLE n 1.092 0.0100 0.985 0.0142 +FNV CAU H25 SINGLE n 1.092 0.0100 0.990 0.0100 +FNV CAU H26 SINGLE n 1.092 0.0100 0.990 0.0100 +FNV CBL H27 SINGLE n 1.092 0.0100 0.987 0.0100 +FNV CBM H28 SINGLE n 1.092 0.0100 0.988 0.0184 +FNV NAX H29 SINGLE n 1.013 0.0120 0.870 0.0200 +FNV NAY H30 SINGLE n 1.013 0.0120 0.869 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -187,146 +265,147 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FNV N3 C4 C5 122.412 2.68 -FNV N3 C4 SBA 129.030 3.00 -FNV C5 C4 SBA 108.558 3.00 -FNV C6 C5 C4 118.440 1.50 -FNV C6 C5 CAK 134.556 2.40 -FNV C4 C5 CAK 107.004 1.50 -FNV N1 C6 NAY 118.177 1.88 -FNV N1 C6 C5 118.749 1.50 -FNV NAY C6 C5 123.074 2.29 -FNV C2 N1 C6 118.322 1.50 -FNV C2 N3 C4 115.778 1.50 -FNV N1 C2 N3 126.299 1.50 -FNV N1 C2 H1 116.831 1.50 -FNV N3 C2 H1 116.871 1.50 -FNV CBC CAA H2 109.472 1.50 -FNV CBC CAA H3 109.472 1.50 -FNV CBC CAA H4 109.472 1.50 -FNV H2 CAA H3 109.424 1.50 -FNV H2 CAA H4 109.424 1.50 -FNV H3 CAA H4 109.424 1.50 -FNV CBE CAG NAB 178.257 1.50 -FNV CBF CAI CAJ 122.186 1.50 -FNV CBF CAI H5 119.088 1.50 -FNV CAJ CAI H5 118.726 1.50 -FNV CAI CAJ CBK 117.488 1.50 -FNV CAI CAJ H6 121.266 1.50 -FNV CBK CAJ H6 121.246 1.50 -FNV C5 CAK CBD 107.321 1.50 -FNV C5 CAK H7 126.066 1.50 -FNV CBD CAK H7 126.613 1.50 -FNV CBH CAL CBE 107.133 1.50 -FNV CBH CAL H8 126.022 1.50 -FNV CBE CAL H8 126.845 1.50 -FNV CAO CAM CBL 110.795 1.50 -FNV CAO CAM H9 109.507 1.50 -FNV CAO CAM H10 109.507 1.50 -FNV CBL CAM H9 109.341 1.50 -FNV CBL CAM H10 109.341 1.50 -FNV H9 CAM H10 108.048 1.50 -FNV CBL CAN CAP 110.795 1.50 -FNV CBL CAN H11 109.341 1.50 -FNV CBL CAN H12 109.341 1.50 -FNV CAP CAN H11 109.507 1.50 -FNV CAP CAN H12 109.507 1.50 -FNV H11 CAN H12 108.048 1.50 -FNV CAM CAO NBN 111.032 1.50 -FNV CAM CAO H13 109.494 1.50 -FNV CAM CAO H14 109.494 1.50 -FNV NBN CAO H13 109.373 1.50 -FNV NBN CAO H14 109.373 1.50 -FNV H13 CAO H14 108.159 1.50 -FNV NBN CAP CAN 111.032 1.50 -FNV NBN CAP H15 109.373 1.50 -FNV NBN CAP H16 109.373 1.50 -FNV CAN CAP H15 109.494 1.50 -FNV CAN CAP H16 109.494 1.50 -FNV H15 CAP H16 108.159 1.50 -FNV CBB CAQ OAZ 112.738 1.50 -FNV CBB CAQ H17 109.260 1.50 -FNV CBB CAQ H18 109.260 1.50 -FNV OAZ CAQ H17 109.058 1.50 -FNV OAZ CAQ H18 109.058 1.50 -FNV H17 CAQ H18 107.653 1.50 -FNV NAX CAR CBM 110.160 1.50 -FNV NAX CAR H19 109.237 1.50 -FNV NAX CAR H20 109.237 1.50 -FNV CBM CAR H19 108.813 1.50 -FNV CBM CAR H20 108.813 1.50 -FNV H19 CAR H20 108.200 1.50 -FNV NBN CAS CBF 113.178 1.54 -FNV NBN CAS H21 108.958 1.50 -FNV NBN CAS H22 108.958 1.50 -FNV CBF CAS H21 109.072 1.50 -FNV CBF CAS H22 109.072 1.50 -FNV H21 CAS H22 107.841 1.50 -FNV CBP CAT CBD 113.284 1.50 -FNV CBP CAT H23 109.072 1.50 -FNV CBP CAT H24 109.072 1.50 -FNV CBD CAT H23 108.883 1.50 -FNV CBD CAT H24 108.883 1.50 -FNV H23 CAT H24 107.724 1.50 -FNV CBM CAU NBO 112.573 1.57 -FNV CBM CAU H25 109.373 1.50 -FNV CBM CAU H26 109.373 1.50 -FNV NBO CAU H25 108.790 1.50 -FNV NBO CAU H26 108.790 1.50 -FNV H25 CAU H26 107.909 1.50 -FNV OAC CBB CAQ 121.397 1.74 -FNV OAC CBB NAX 121.607 1.50 -FNV CAQ CBB NAX 116.996 1.63 -FNV CBF CBC CAA 120.450 1.50 -FNV CBF CBC CBH 119.527 1.50 -FNV CAA CBC CBH 120.023 1.50 -FNV CAK CBD SBA 108.558 3.00 -FNV CAK CBD CAT 131.297 2.41 -FNV SBA CBD CAT 120.145 3.00 -FNV NBO CBE CAL 109.130 2.05 -FNV NBO CBE CAG 124.198 1.50 -FNV CAL CBE CAG 126.672 2.24 -FNV CAS CBF CAI 119.717 1.50 -FNV CAS CBF CBC 119.929 1.78 -FNV CAI CBF CBC 120.354 1.50 -FNV CBC CBH CBK 118.523 1.50 -FNV CBC CBH CAL 133.640 3.00 -FNV CBK CBH CAL 107.837 1.50 -FNV CAJ CBK CBH 121.921 1.50 -FNV CAJ CBK NBO 130.495 1.50 -FNV CBH CBK NBO 107.584 1.50 -FNV CAM CBL NAY 111.209 2.04 -FNV CAM CBL CAN 110.769 1.50 -FNV CAM CBL H27 107.655 1.50 -FNV NAY CBL CAN 111.209 2.04 -FNV NAY CBL H27 108.206 1.50 -FNV CAN CBL H27 107.655 1.50 -FNV OAZ CBM CAR 110.767 1.50 -FNV OAZ CBM CAU 109.127 2.52 -FNV OAZ CBM H28 107.829 1.50 -FNV CAR CBM CAU 111.163 2.25 -FNV CAR CBM H28 109.300 1.50 -FNV CAU CBM H28 109.028 2.89 -FNV FAD CBP FAF 107.197 1.50 -FNV FAD CBP FAE 107.197 1.50 -FNV FAD CBP CAT 111.267 1.50 -FNV FAF CBP FAE 107.197 1.50 -FNV FAF CBP CAT 111.267 1.50 -FNV FAE CBP CAT 111.267 1.50 -FNV CBB NAX CAR 126.462 1.50 -FNV CBB NAX H29 116.327 2.01 -FNV CAR NAX H29 117.211 2.67 -FNV CBL NAY C6 123.034 2.33 -FNV CBL NAY H30 118.624 1.57 -FNV C6 NAY H30 118.342 1.52 -FNV CAO NBN CAS 110.624 1.50 -FNV CAO NBN CAP 109.879 1.50 -FNV CAS NBN CAP 110.624 1.50 -FNV CBK NBO CAU 124.975 2.43 -FNV CBK NBO CBE 107.594 1.50 -FNV CAU NBO CBE 127.776 1.50 -FNV CAQ OAZ CBM 111.532 1.50 -FNV C4 SBA CBD 108.558 3.00 +FNV N3 C4 C5 124.014 1.50 +FNV N3 C4 SBA 124.785 1.50 +FNV C5 C4 SBA 111.201 1.50 +FNV C6 C5 C4 117.880 3.00 +FNV C6 C5 CAK 131.283 3.00 +FNV C4 C5 CAK 110.837 1.50 +FNV N1 C6 NAY 118.042 3.00 +FNV N1 C6 C5 118.512 1.50 +FNV NAY C6 C5 123.446 1.50 +FNV C2 N1 C6 118.064 1.50 +FNV C2 N3 C4 115.626 1.50 +FNV N1 C2 N3 125.904 1.50 +FNV N1 C2 H1 116.572 1.50 +FNV N3 C2 H1 117.524 1.50 +FNV CBC CAA H2 109.469 1.50 +FNV CBC CAA H3 109.469 1.50 +FNV CBC CAA H4 109.469 1.50 +FNV H2 CAA H3 109.392 1.50 +FNV H2 CAA H4 109.392 1.50 +FNV H3 CAA H4 109.392 1.50 +FNV CBE CAG NAB 180.000 3.00 +FNV CBF CAI CAJ 122.110 1.50 +FNV CBF CAI H5 119.165 1.50 +FNV CAJ CAI H5 118.725 1.50 +FNV CAI CAJ CBK 117.666 1.50 +FNV CAI CAJ H6 121.121 1.50 +FNV CBK CAJ H6 121.213 1.50 +FNV C5 CAK CBD 111.350 1.50 +FNV C5 CAK H7 125.704 1.50 +FNV CBD CAK H7 122.946 1.50 +FNV CBH CAL CBE 107.963 3.00 +FNV CBH CAL H8 126.509 1.50 +FNV CBE CAL H8 125.528 3.00 +FNV CAO CAM CBL 110.411 1.50 +FNV CAO CAM H9 109.588 1.50 +FNV CAO CAM H10 109.588 1.50 +FNV CBL CAM H9 109.327 1.50 +FNV CBL CAM H10 109.327 1.50 +FNV H9 CAM H10 108.077 1.50 +FNV CBL CAN CAP 110.411 1.50 +FNV CBL CAN H11 109.327 1.50 +FNV CBL CAN H12 109.327 1.50 +FNV CAP CAN H11 109.588 1.50 +FNV CAP CAN H12 109.588 1.50 +FNV H11 CAN H12 108.077 1.50 +FNV CAM CAO NBN 110.962 1.50 +FNV CAM CAO H13 109.461 1.50 +FNV CAM CAO H14 109.461 1.50 +FNV NBN CAO H13 109.362 1.50 +FNV NBN CAO H14 109.362 1.50 +FNV H13 CAO H14 108.220 1.50 +FNV NBN CAP CAN 110.962 1.50 +FNV NBN CAP H15 109.362 1.50 +FNV NBN CAP H16 109.362 1.50 +FNV CAN CAP H15 109.461 1.50 +FNV CAN CAP H16 109.461 1.50 +FNV H15 CAP H16 108.220 1.50 +FNV CBB CAQ OAZ 112.918 1.50 +FNV CBB CAQ H17 108.799 1.50 +FNV CBB CAQ H18 108.799 1.50 +FNV OAZ CAQ H17 108.993 1.50 +FNV OAZ CAQ H18 108.993 1.50 +FNV H17 CAQ H18 107.642 1.50 +FNV NAX CAR CBM 112.096 1.50 +FNV NAX CAR H19 109.245 2.12 +FNV NAX CAR H20 109.245 2.12 +FNV CBM CAR H19 108.963 1.50 +FNV CBM CAR H20 108.963 1.50 +FNV H19 CAR H20 108.223 1.50 +FNV NBN CAS CBF 113.238 2.34 +FNV NBN CAS H21 108.907 1.50 +FNV NBN CAS H22 108.907 1.50 +FNV CBF CAS H21 109.180 1.50 +FNV CBF CAS H22 109.180 1.50 +FNV H21 CAS H22 107.874 3.00 +FNV CBP CAT CBD 113.837 3.00 +FNV CBP CAT H23 108.886 1.50 +FNV CBP CAT H24 108.886 1.50 +FNV CBD CAT H23 108.766 1.50 +FNV CBD CAT H24 108.766 1.50 +FNV H23 CAT H24 107.743 1.50 +FNV CBM CAU NBO 111.337 2.92 +FNV CBM CAU H25 109.262 1.50 +FNV CBM CAU H26 109.262 1.50 +FNV NBO CAU H25 109.207 1.50 +FNV NBO CAU H26 109.207 1.50 +FNV H25 CAU H26 107.981 1.50 +FNV OAC CBB CAQ 120.489 3.00 +FNV OAC CBB NAX 121.981 1.50 +FNV CAQ CBB NAX 117.530 2.76 +FNV CBF CBC CAA 120.975 1.74 +FNV CBF CBC CBH 118.653 1.50 +FNV CAA CBC CBH 120.373 2.46 +FNV CAK CBD SBA 111.018 1.50 +FNV CAK CBD CAT 128.850 1.68 +FNV SBA CBD CAT 120.132 1.50 +FNV NBO CBE CAL 108.179 1.50 +FNV NBO CBE CAG 124.472 2.96 +FNV CAL CBE CAG 127.349 3.00 +FNV CAS CBF CAI 119.694 1.75 +FNV CAS CBF CBC 120.020 3.00 +FNV CAI CBF CBC 120.287 1.50 +FNV CBC CBH CBK 119.460 1.95 +FNV CBC CBH CAL 133.222 3.00 +FNV CBK CBH CAL 107.318 1.50 +FNV CAJ CBK CBH 121.824 1.50 +FNV CAJ CBK NBO 129.937 2.15 +FNV CBH CBK NBO 108.239 1.50 +FNV CAM CBL NAY 110.857 3.00 +FNV CAM CBL CAN 110.630 1.50 +FNV CAM CBL H27 107.760 1.78 +FNV NAY CBL CAN 110.857 3.00 +FNV NAY CBL H27 108.403 1.50 +FNV CAN CBL H27 107.760 1.78 +FNV OAZ CBM CAR 110.815 2.73 +FNV OAZ CBM CAU 108.255 3.00 +FNV OAZ CBM H28 108.549 1.54 +FNV CAR CBM CAU 111.156 3.00 +FNV CAR CBM H28 109.191 1.51 +FNV CAU CBM H28 109.238 3.00 +FNV FAD CBP FAF 106.564 1.50 +FNV FAD CBP FAE 106.564 1.50 +FNV FAD CBP CAT 112.529 1.50 +FNV FAF CBP FAE 106.564 1.50 +FNV FAF CBP CAT 112.529 1.50 +FNV FAE CBP CAT 112.529 1.50 +FNV CBB NAX CAR 126.219 1.50 +FNV CBB NAX H29 116.201 3.00 +FNV CAR NAX H29 117.580 3.00 +FNV CBL NAY C6 124.983 2.63 +FNV CBL NAY H30 117.320 3.00 +FNV C6 NAY H30 117.696 3.00 +FNV CAO NBN CAS 110.531 1.50 +FNV CAO NBN CAP 109.985 1.50 +FNV CAS NBN CAP 110.531 1.50 +FNV CBK NBO CAU 124.439 3.00 +FNV CBK NBO CBE 108.301 1.50 +FNV CAU NBO CBE 127.260 2.97 +FNV CAQ OAZ CBM 111.968 1.50 +FNV C4 SBA CBD 95.594 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -337,48 +416,48 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FNV const_13 N3 C4 C5 C6 0.000 10.0 2 -FNV const_sp2_sp2_1 C5 C4 N3 C2 0.000 5.0 2 -FNV const_64 N3 C4 SBA CBD 180.000 10.0 2 -FNV const_22 C5 CAK CBD CAT 180.000 10.0 2 -FNV const_66 CBH CAL CBE CAG 180.000 10.0 2 -FNV const_48 CBE CAL CBH CBC 180.000 10.0 2 -FNV sp3_sp3_1 CBL CAM CAO NBN 60.000 10.0 3 -FNV sp3_sp3_54 CAO CAM CBL NAY 60.000 10.0 3 -FNV sp3_sp3_22 CBL CAN CAP NBN -60.000 10.0 3 -FNV sp3_sp3_32 CAP CAN CBL NAY 180.000 10.0 3 -FNV sp3_sp3_11 CAM CAO NBN CAS 60.000 10.0 3 -FNV sp3_sp3_17 CAN CAP NBN CAS 180.000 10.0 3 -FNV sp2_sp3_4 OAC CBB CAQ OAZ 180.000 10.0 6 -FNV sp3_sp3_61 CBB CAQ OAZ CBM 180.000 10.0 3 -FNV sp3_sp3_41 NAX CAR CBM CAU 60.000 10.0 3 -FNV sp2_sp3_7 CBB NAX CAR CBM 0.000 10.0 6 -FNV sp2_sp3_14 CAI CBF CAS NBN -90.000 10.0 6 -FNV sp3_sp3_65 CBF CAS NBN CAO -60.000 10.0 3 -FNV sp2_sp3_32 CAK CBD CAT CBP -90.000 10.0 6 -FNV sp3_sp3_70 CBD CAT CBP FAD 180.000 10.0 3 -FNV const_19 C6 C5 CAK CBD 180.000 10.0 2 -FNV const_10 C4 C5 C6 NAY 180.000 10.0 2 -FNV sp3_sp3_79 NBO CAU CBM OAZ 180.000 10.0 3 -FNV sp2_sp3_38 CBK NBO CAU CBM -90.000 10.0 6 -FNV sp2_sp2_3 OAC CBB NAX CAR 180.000 5.0 2 -FNV const_34 CAA CBC CBF CAS 0.000 10.0 2 -FNV const_37 CAA CBC CBH CBK 180.000 10.0 2 -FNV const_26 CAT CBD SBA C4 180.000 10.0 2 -FNV const_58 CAG CBE NBO CAU 0.000 10.0 2 -FNV const_39 CBC CBH CBK CAJ 0.000 10.0 2 -FNV const_54 CAJ CBK NBO CAU 0.000 10.0 2 -FNV sp2_sp3_20 C6 NAY CBL CAM 120.000 10.0 6 -FNV sp3_sp3_50 CAU CBM OAZ CAQ -60.000 10.0 3 -FNV const_sp2_sp2_8 NAY C6 N1 C2 180.000 5.0 2 -FNV sp2_sp2_7 N1 C6 NAY CBL 0.000 5.0 2 -FNV const_sp2_sp2_5 N3 C2 N1 C6 0.000 5.0 2 -FNV const_sp2_sp2_3 N1 C2 N3 C4 0.000 5.0 2 -FNV sp2_sp3_25 CBF CBC CAA H2 150.000 10.0 6 -FNV other_tor_1 NAB CAG CBE NBO 90.000 10.0 1 -FNV const_28 CAJ CAI CBF CAS 180.000 10.0 2 -FNV const_59 CBF CAI CAJ CBK 0.000 10.0 2 -FNV const_43 CAI CAJ CBK CBH 0.000 10.0 2 +FNV const_0 N3 C4 C5 C6 0.000 0.0 1 +FNV const_1 C5 C4 N3 C2 0.000 0.0 1 +FNV const_2 N3 C4 SBA CBD 180.000 0.0 1 +FNV const_3 C5 CAK CBD CAT 180.000 0.0 1 +FNV const_4 CBH CAL CBE CAG 180.000 0.0 1 +FNV const_5 CBE CAL CBH CBC 180.000 0.0 1 +FNV sp3_sp3_1 CBL CAM CAO NBN 60.000 10.0 3 +FNV sp3_sp3_2 CAO CAM CBL NAY 60.000 10.0 3 +FNV sp3_sp3_3 CBL CAN CAP NBN -60.000 10.0 3 +FNV sp3_sp3_4 CAP CAN CBL NAY 180.000 10.0 3 +FNV sp3_sp3_5 CAM CAO NBN CAS 60.000 10.0 3 +FNV sp3_sp3_6 CAN CAP NBN CAS 180.000 10.0 3 +FNV sp2_sp3_1 OAC CBB CAQ OAZ 180.000 20.0 6 +FNV sp3_sp3_7 CBB CAQ OAZ CBM 180.000 10.0 3 +FNV sp3_sp3_8 NAX CAR CBM CAU 60.000 10.0 3 +FNV sp2_sp3_2 CBB NAX CAR CBM 0.000 20.0 6 +FNV sp2_sp3_3 CAI CBF CAS NBN -90.000 20.0 6 +FNV sp3_sp3_9 CBF CAS NBN CAO -60.000 10.0 3 +FNV sp2_sp3_4 CAK CBD CAT CBP -90.000 20.0 6 +FNV sp3_sp3_10 CBD CAT CBP FAD 180.000 10.0 3 +FNV const_6 C6 C5 CAK CBD 180.000 0.0 1 +FNV const_7 C4 C5 C6 NAY 180.000 0.0 1 +FNV sp3_sp3_11 NBO CAU CBM OAZ 180.000 10.0 3 +FNV sp2_sp3_5 CBK NBO CAU CBM -90.000 20.0 6 +FNV sp2_sp2_1 OAC CBB NAX CAR 180.000 5.0 1 +FNV const_8 CAA CBC CBF CAS 0.000 0.0 1 +FNV const_9 CAA CBC CBH CBK 180.000 0.0 1 +FNV const_10 CAT CBD SBA C4 180.000 0.0 1 +FNV const_11 CAG CBE NBO CAU 0.000 0.0 1 +FNV const_12 CBC CBH CBK CAJ 0.000 0.0 1 +FNV const_13 CAJ CBK NBO CAU 0.000 0.0 1 +FNV sp2_sp3_6 C6 NAY CBL CAM 120.000 20.0 6 +FNV sp3_sp3_12 CAU CBM OAZ CAQ -60.000 10.0 3 +FNV const_14 NAY C6 N1 C2 180.000 0.0 1 +FNV sp2_sp2_2 N1 C6 NAY CBL 0.000 5.0 2 +FNV const_15 N3 C2 N1 C6 0.000 0.0 1 +FNV const_16 N1 C2 N3 C4 0.000 0.0 1 +FNV sp2_sp3_7 CBF CBC CAA H2 150.000 20.0 6 +FNV const_17 CAJ CAI CBF CAS 180.000 0.0 1 +FNV const_18 CBF CAI CAJ CBK 0.000 0.0 1 +FNV const_19 CAI CAJ CBK CBH 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -387,75 +466,130 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -FNV chir_1 CBL NAY CAM CAN both -FNV chir_2 CBM OAZ CAU CAR negative -FNV chir_3 CBP FAD FAF FAE both -FNV chir_4 NBN CAS CAO CAP both +FNV chir_1 CBM OAZ CAU CAR negative +FNV chir_2 CBL NAY CAM CAN both +FNV chir_3 CBP FAD FAF FAE both +FNV chir_4 NBN CAS CAO CAP both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FNV plan-1 C2 0.020 -FNV plan-1 C4 0.020 -FNV plan-1 C5 0.020 -FNV plan-1 C6 0.020 -FNV plan-1 CAK 0.020 -FNV plan-1 CAT 0.020 -FNV plan-1 CBD 0.020 -FNV plan-1 H1 0.020 -FNV plan-1 H7 0.020 -FNV plan-1 N1 0.020 -FNV plan-1 N3 0.020 -FNV plan-1 NAY 0.020 -FNV plan-1 SBA 0.020 -FNV plan-2 CAA 0.020 -FNV plan-2 CAG 0.020 -FNV plan-2 CAI 0.020 -FNV plan-2 CAJ 0.020 -FNV plan-2 CAL 0.020 -FNV plan-2 CAS 0.020 -FNV plan-2 CAU 0.020 -FNV plan-2 CBC 0.020 -FNV plan-2 CBE 0.020 -FNV plan-2 CBF 0.020 -FNV plan-2 CBH 0.020 -FNV plan-2 CBK 0.020 -FNV plan-2 H5 0.020 -FNV plan-2 H6 0.020 -FNV plan-2 H8 0.020 -FNV plan-2 NBO 0.020 -FNV plan-3 CAQ 0.020 -FNV plan-3 CBB 0.020 -FNV plan-3 NAX 0.020 -FNV plan-3 OAC 0.020 -FNV plan-4 CAR 0.020 -FNV plan-4 CBB 0.020 -FNV plan-4 H29 0.020 -FNV plan-4 NAX 0.020 -FNV plan-5 C6 0.020 -FNV plan-5 CBL 0.020 -FNV plan-5 H30 0.020 -FNV plan-5 NAY 0.020 +FNV plan-1 C4 0.020 +FNV plan-1 C5 0.020 +FNV plan-1 C6 0.020 +FNV plan-1 CAK 0.020 +FNV plan-1 CAT 0.020 +FNV plan-1 CBD 0.020 +FNV plan-1 H7 0.020 +FNV plan-1 N3 0.020 +FNV plan-1 SBA 0.020 +FNV plan-2 C2 0.020 +FNV plan-2 C4 0.020 +FNV plan-2 C5 0.020 +FNV plan-2 C6 0.020 +FNV plan-2 CAK 0.020 +FNV plan-2 H1 0.020 +FNV plan-2 N1 0.020 +FNV plan-2 N3 0.020 +FNV plan-2 NAY 0.020 +FNV plan-2 SBA 0.020 +FNV plan-3 CAG 0.020 +FNV plan-3 CAJ 0.020 +FNV plan-3 CAL 0.020 +FNV plan-3 CAU 0.020 +FNV plan-3 CBC 0.020 +FNV plan-3 CBE 0.020 +FNV plan-3 CBH 0.020 +FNV plan-3 CBK 0.020 +FNV plan-3 H8 0.020 +FNV plan-3 NBO 0.020 +FNV plan-4 CAA 0.020 +FNV plan-4 CAI 0.020 +FNV plan-4 CAJ 0.020 +FNV plan-4 CAL 0.020 +FNV plan-4 CAS 0.020 +FNV plan-4 CBC 0.020 +FNV plan-4 CBF 0.020 +FNV plan-4 CBH 0.020 +FNV plan-4 CBK 0.020 +FNV plan-4 H5 0.020 +FNV plan-4 H6 0.020 +FNV plan-4 NBO 0.020 +FNV plan-5 CAQ 0.020 +FNV plan-5 CBB 0.020 +FNV plan-5 NAX 0.020 +FNV plan-5 OAC 0.020 +FNV plan-6 CAR 0.020 +FNV plan-6 CBB 0.020 +FNV plan-6 H29 0.020 +FNV plan-6 NAX 0.020 +FNV plan-7 C6 0.020 +FNV plan-7 CBL 0.020 +FNV plan-7 H30 0.020 +FNV plan-7 NAY 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FNV ring-1 C4 YES +FNV ring-1 C5 YES +FNV ring-1 CAK YES +FNV ring-1 CBD YES +FNV ring-1 SBA YES +FNV ring-2 C4 YES +FNV ring-2 C5 YES +FNV ring-2 C6 YES +FNV ring-2 N1 YES +FNV ring-2 N3 YES +FNV ring-2 C2 YES +FNV ring-3 CAL YES +FNV ring-3 CBE YES +FNV ring-3 CBH YES +FNV ring-3 CBK YES +FNV ring-3 NBO YES +FNV ring-4 CAM NO +FNV ring-4 CAN NO +FNV ring-4 CAO NO +FNV ring-4 CAP NO +FNV ring-4 CBL NO +FNV ring-4 NBN NO +FNV ring-5 CAQ NO +FNV ring-5 CAR NO +FNV ring-5 CBB NO +FNV ring-5 CBM NO +FNV ring-5 NAX NO +FNV ring-5 OAZ NO +FNV ring-6 CAI YES +FNV ring-6 CAJ YES +FNV ring-6 CBC YES +FNV ring-6 CBF YES +FNV ring-6 CBH YES +FNV ring-6 CBK YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -FNV SMILES ACDLabs 12.01 c12sc(cc1c(ncn2)NC3CCN(CC3)Cc6ccc5c(cc(C#N)n5CC4CNC(CO4)=O)c6C)CC(F)(F)F -FNV InChI InChI 1.03 InChI=1S/C29H30F3N7O2S/c1-17-18(2-3-25-23(17)8-20(11-33)39(25)14-21-12-34-26(40)15-41-21)13-38-6-4-19(5-7-38)37-27-24-9-22(10-29(30,31)32)42-28(24)36-16-35-27/h2-3,8-9,16,19,21H,4-7,10,12-15H2,1H3,(H,34,40)(H,35,36,37)/t21-/m1/s1 -FNV InChIKey InChI 1.03 JTUOGOXWKQAKOR-OAQYLSRUSA-N -FNV SMILES_CANONICAL CACTVS 3.385 Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(C[C@H]6CNC(=O)CO6)c(cc15)C#N -FNV SMILES CACTVS 3.385 Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(C[CH]6CNC(=O)CO6)c(cc15)C#N -FNV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1c(ccc2c1cc(n2C[C@H]3CNC(=O)CO3)C#N)CN4CCC(CC4)Nc5c6cc(sc6ncn5)CC(F)(F)F -FNV SMILES "OpenEye OEToolkits" 2.0.6 Cc1c(ccc2c1cc(n2CC3CNC(=O)CO3)C#N)CN4CCC(CC4)Nc5c6cc(sc6ncn5)CC(F)(F)F +FNV SMILES ACDLabs 12.01 "c12sc(cc1c(ncn2)NC3CCN(CC3)Cc6ccc5c(cc(C#N)n5CC4CNC(CO4)=O)c6C)CC(F)(F)F" +FNV InChI InChI 1.03 "InChI=1S/C29H30F3N7O2S/c1-17-18(2-3-25-23(17)8-20(11-33)39(25)14-21-12-34-26(40)15-41-21)13-38-6-4-19(5-7-38)37-27-24-9-22(10-29(30,31)32)42-28(24)36-16-35-27/h2-3,8-9,16,19,21H,4-7,10,12-15H2,1H3,(H,34,40)(H,35,36,37)/t21-/m1/s1" +FNV InChIKey InChI 1.03 JTUOGOXWKQAKOR-OAQYLSRUSA-N +FNV SMILES_CANONICAL CACTVS 3.385 "Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(C[C@H]6CNC(=O)CO6)c(cc15)C#N" +FNV SMILES CACTVS 3.385 "Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(C[CH]6CNC(=O)CO6)c(cc15)C#N" +FNV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(ccc2c1cc(n2C[C@H]3CNC(=O)CO3)C#N)CN4CCC(CC4)Nc5c6cc(sc6ncn5)CC(F)(F)F" +FNV SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(ccc2c1cc(n2CC3CNC(=O)CO3)C#N)CN4CCC(CC4)Nc5c6cc(sc6ncn5)CC(F)(F)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FNV acedrg 243 "dictionary generator" -FNV acedrg_database 11 "data source" -FNV rdkit 2017.03.2 "Chemoinformatics tool" -FNV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FNV acedrg 326 "dictionary generator" +FNV acedrg_database 12 "data source" +FNV rdkit 2023.03.3 "Chemoinformatics tool" +FNV servalcat 0.4.120 'optimization tool' diff --git a/f/FNZ.cif b/f/FNZ.cif index d289408cc..8c37283e2 100644 --- a/f/FNZ.cif +++ b/f/FNZ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,109 +7,155 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FNZ FNZ 4-[(1S,2R)-3-(4-FLUOROPHENYL)-2-HYDROXY-1-(1H-1,2,4-TRIAZOL-1-YL)PROPYL]BENZONITRILE NON-POLYMER 39 24 . -# +FNZ FNZ "4-[(1S,2R)-3-(4-FLUOROPHENYL)-2-HYDROXY-1-(1H-1,2,4-TRIAZOL-1-YL)PROPYL]BENZONITRILE" NON-POLYMER 39 24 . + data_comp_FNZ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FNZ C1 C CH1 0 53.980 43.047 66.456 -FNZ C2 C CH1 0 53.676 42.325 65.129 -FNZ C3 C CH2 0 54.756 42.548 64.068 -FNZ C4 C CR6 0 54.375 42.055 62.692 -FNZ C5 C CR16 0 53.408 42.710 61.940 -FNZ C6 C CR16 0 53.050 42.265 60.673 -FNZ C7 C CR6 0 53.675 41.155 60.176 -FNZ C8 C CR16 0 54.633 40.471 60.873 -FNZ C9 C CR16 0 54.979 40.931 62.138 -FNZ C10 C CR6 0 55.283 42.601 67.106 -FNZ C11 C CR16 0 55.357 41.418 67.835 -FNZ C12 C CR16 0 56.533 41.015 68.419 -FNZ C13 C CR6 0 57.675 41.794 68.288 -FNZ C14 C CR16 0 57.624 42.979 67.566 -FNZ C15 C CR16 0 56.432 43.374 66.980 -FNZ C16 C CSP 0 58.909 41.374 68.902 -FNZ C17 C CR15 0 51.112 42.347 68.337 -FNZ C18 C CR15 0 52.683 43.714 68.526 -FNZ O2 O OH1 0 53.524 40.918 65.375 -FNZ F7 F F 0 53.330 40.711 58.937 -FNZ N1 N NSP 0 59.924 41.041 69.326 -FNZ N2 N NT 0 52.878 42.969 67.409 -FNZ N3 N NRD5 0 51.854 42.072 67.287 -FNZ N4 N NRD5 0 51.571 43.341 69.130 -FNZ H1 H H 0 54.098 43.994 66.208 -FNZ H2 H H 0 52.819 42.665 64.778 -FNZ H3C1 H H 0 55.580 42.091 64.350 -FNZ H3C2 H H 0 54.952 43.511 64.016 -FNZ H5 H H 0 52.986 43.475 62.297 -FNZ H6 H H 0 52.395 42.714 60.170 -FNZ H8 H H 0 55.045 39.711 60.506 -FNZ H9 H H 0 55.637 40.471 62.632 -FNZ H11 H H 0 54.588 40.880 67.929 -FNZ H12 H H 0 56.560 40.211 68.908 -FNZ H14 H H 0 58.393 43.513 67.472 -FNZ H15 H H 0 56.402 44.179 66.490 -FNZ H17 H H 0 50.319 41.883 68.522 -FNZ H18 H H 0 53.252 44.395 68.825 -FNZ HA H H 0 52.977 40.590 64.816 +FNZ C1 C1 C CH1 0 -1.318 -0.861 -0.165 +FNZ C2 C2 C CH1 0 0.078 -0.811 -0.846 +FNZ C3 C3 C CH2 0 1.309 -0.740 0.069 +FNZ C4 C4 C CR6 0 2.594 -0.318 -0.612 +FNZ C5 C5 C CR16 0 3.503 -1.262 -1.080 +FNZ C6 C6 C CR16 0 4.683 -0.884 -1.702 +FNZ C7 C7 C CR6 0 4.940 0.449 -1.846 +FNZ C8 C8 C CR16 0 4.087 1.419 -1.405 +FNZ C9 C9 C CR16 0 2.911 1.026 -0.784 +FNZ C10 C10 C CR6 0 -2.024 0.474 0.097 +FNZ C11 C11 C CR16 0 -3.386 0.531 -0.168 +FNZ C12 C12 C CR16 0 -4.111 1.677 0.040 +FNZ C13 C13 C CR6 0 -3.485 2.809 0.534 +FNZ C14 C14 C CR16 0 -2.131 2.778 0.816 +FNZ C15 C15 C CR16 0 -1.413 1.617 0.602 +FNZ C16 C16 C CSP 0 -4.242 4.014 0.755 +FNZ C17 C17 C CR15 0 -1.486 -3.500 2.139 +FNZ C18 C18 C CR15 0 -1.316 -1.428 2.323 +FNZ O2 O2 O OH1 0 0.195 -1.971 -1.688 +FNZ F7 F7 F F 0 6.096 0.827 -2.455 +FNZ N1 N1 N NSP 0 -4.842 4.971 0.931 +FNZ N2 N2 N NH0 0 -1.362 -1.733 1.021 +FNZ N3 N3 N N20 0 -1.478 -3.084 0.895 +FNZ N4 N4 N N20 0 -1.389 -2.522 3.055 +FNZ H1 H1 H H 0 -1.858 -1.323 -0.858 +FNZ H2 H2 H H 0 0.080 -0.016 -1.439 +FNZ H3C1 H3C1 H H 0 1.442 -1.621 0.474 +FNZ H3C2 H3C2 H H 0 1.124 -0.113 0.797 +FNZ H5 H5 H H 0 3.311 -2.180 -0.973 +FNZ H6 H6 H H 0 5.292 -1.529 -2.017 +FNZ H8 H8 H H 0 4.293 2.330 -1.519 +FNZ H9 H9 H H 0 2.310 1.685 -0.474 +FNZ H11 H11 H H 0 -3.826 -0.233 -0.506 +FNZ H12 H12 H H 0 -5.033 1.690 -0.154 +FNZ H14 H14 H H 0 -1.696 3.544 1.153 +FNZ H15 H15 H H 0 -0.491 1.609 0.799 +FNZ H17 H17 H H 0 -1.556 -4.412 2.370 +FNZ H18 H18 H H 0 -1.235 -0.556 2.665 +FNZ HA HA H H 0 0.822 -1.874 -2.278 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FNZ C1 C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHO)(H) +FNZ C2 C(CC[6a]N[5a]H)(CC[6a]HH)(OH)(H) +FNZ C3 C(C[6a]C[6a]2)(CCHO)(H)2 +FNZ C4 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +FNZ C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|H<1>} +FNZ C6 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +FNZ C7 C[6a](C[6a]C[6a]H)2(F){1|C<3>,2|H<1>} +FNZ C8 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +FNZ C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|H<1>} +FNZ C10 C[6a](C[6a]C[6a]H)2(CN[5a]CH){1|C<3>,2|H<1>} +FNZ C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +FNZ C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +FNZ C13 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +FNZ C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +FNZ C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +FNZ C16 C(C[6a]C[6a]2)(N) +FNZ C17 C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|C<4>,1|H<1>} +FNZ C18 C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H){1|H<1>} +FNZ O2 O(CCCH)(H) +FNZ F7 F(C[6a]C[6a]2) +FNZ N1 N(CC[6a]) +FNZ N2 N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]CH){1|H<1>} +FNZ N3 N[5a](C[5a]N[5a]H)(N[5a]C[5a]C){1|H<1>} +FNZ N4 N[5a](C[5a]N[5a]H)2{1|C<4>} +FNZ H1 H(CC[6a]N[5a]C) +FNZ H2 H(CCCO) +FNZ H3C1 H(CC[6a]CH) +FNZ H3C2 H(CC[6a]CH) +FNZ H5 H(C[6a]C[6a]2) +FNZ H6 H(C[6a]C[6a]2) +FNZ H8 H(C[6a]C[6a]2) +FNZ H9 H(C[6a]C[6a]2) +FNZ H11 H(C[6a]C[6a]2) +FNZ H12 H(C[6a]C[6a]2) +FNZ H14 H(C[6a]C[6a]2) +FNZ H15 H(C[6a]C[6a]2) +FNZ H17 H(C[5a]N[5a]2) +FNZ H18 H(C[5a]N[5a]2) +FNZ HA H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FNZ C1 C2 SINGLE n 1.528 0.0169 1.528 0.0169 -FNZ C1 C10 SINGLE n 1.519 0.0100 1.519 0.0100 -FNZ C1 N2 SINGLE n 1.454 0.0115 1.454 0.0115 -FNZ C2 C3 SINGLE n 1.529 0.0100 1.529 0.0100 -FNZ C2 O2 SINGLE n 1.435 0.0105 1.435 0.0105 -FNZ C3 C4 SINGLE n 1.510 0.0100 1.510 0.0100 -FNZ C4 C5 DOUBLE y 1.385 0.0110 1.385 0.0110 -FNZ C4 C9 SINGLE y 1.385 0.0110 1.385 0.0110 -FNZ C5 C6 SINGLE y 1.386 0.0100 1.386 0.0100 -FNZ C6 C7 DOUBLE y 1.363 0.0118 1.363 0.0118 -FNZ C7 C8 SINGLE y 1.363 0.0118 1.363 0.0118 -FNZ C7 F7 SINGLE n 1.361 0.0100 1.361 0.0100 -FNZ C8 C9 DOUBLE y 1.386 0.0100 1.386 0.0100 -FNZ C10 C11 DOUBLE y 1.385 0.0108 1.385 0.0108 -FNZ C10 C15 SINGLE y 1.385 0.0108 1.385 0.0108 -FNZ C11 C12 SINGLE y 1.369 0.0100 1.369 0.0100 -FNZ C12 C13 DOUBLE y 1.386 0.0100 1.386 0.0100 -FNZ C13 C14 SINGLE y 1.386 0.0100 1.386 0.0100 -FNZ C13 C16 SINGLE n 1.441 0.0112 1.441 0.0112 -FNZ C14 C15 DOUBLE y 1.383 0.0100 1.383 0.0100 -FNZ C16 N1 TRIPLE n 1.149 0.0200 1.149 0.0200 -FNZ C17 N3 DOUBLE y 1.314 0.0100 1.314 0.0100 -FNZ C17 N4 SINGLE y 1.346 0.0118 1.346 0.0118 -FNZ C18 N2 SINGLE y 1.364 0.0162 1.364 0.0162 -FNZ C18 N4 DOUBLE y 1.317 0.0100 1.317 0.0100 -FNZ N2 N3 SINGLE y 1.369 0.0100 1.369 0.0100 -FNZ C1 H1 SINGLE n 1.089 0.0100 0.986 0.0195 -FNZ C2 H2 SINGLE n 1.089 0.0100 0.987 0.0151 -FNZ C3 H3C1 SINGLE n 1.089 0.0100 0.984 0.0124 -FNZ C3 H3C2 SINGLE n 1.089 0.0100 0.984 0.0124 -FNZ C5 H5 SINGLE n 1.082 0.0130 0.943 0.0173 -FNZ C6 H6 SINGLE n 1.082 0.0130 0.940 0.0141 -FNZ C8 H8 SINGLE n 1.082 0.0130 0.940 0.0141 -FNZ C9 H9 SINGLE n 1.082 0.0130 0.943 0.0173 -FNZ C11 H11 SINGLE n 1.082 0.0130 0.943 0.0173 -FNZ C12 H12 SINGLE n 1.082 0.0130 0.941 0.0168 -FNZ C14 H14 SINGLE n 1.082 0.0130 0.941 0.0168 -FNZ C15 H15 SINGLE n 1.082 0.0130 0.943 0.0173 -FNZ C17 H17 SINGLE n 1.082 0.0130 0.938 0.0200 -FNZ C18 H18 SINGLE n 1.082 0.0130 0.937 0.0200 -FNZ O2 HA SINGLE n 0.970 0.0120 0.848 0.0200 +FNZ C1 C2 SINGLE n 1.542 0.0100 1.542 0.0100 +FNZ C1 C10 SINGLE n 1.521 0.0100 1.521 0.0100 +FNZ C1 N2 SINGLE n 1.465 0.0100 1.465 0.0100 +FNZ C2 C3 SINGLE n 1.529 0.0100 1.529 0.0100 +FNZ C2 O2 SINGLE n 1.427 0.0184 1.427 0.0184 +FNZ C3 C4 SINGLE n 1.511 0.0100 1.511 0.0100 +FNZ C4 C5 DOUBLE y 1.390 0.0116 1.390 0.0116 +FNZ C4 C9 SINGLE y 1.390 0.0116 1.390 0.0116 +FNZ C5 C6 SINGLE y 1.387 0.0101 1.387 0.0101 +FNZ C6 C7 DOUBLE y 1.365 0.0126 1.365 0.0126 +FNZ C7 C8 SINGLE y 1.365 0.0126 1.365 0.0126 +FNZ C7 F7 SINGLE n 1.361 0.0124 1.361 0.0124 +FNZ C8 C9 DOUBLE y 1.387 0.0101 1.387 0.0101 +FNZ C10 C11 DOUBLE y 1.385 0.0100 1.385 0.0100 +FNZ C10 C15 SINGLE y 1.385 0.0100 1.385 0.0100 +FNZ C11 C12 SINGLE y 1.372 0.0100 1.372 0.0100 +FNZ C12 C13 DOUBLE y 1.386 0.0113 1.386 0.0113 +FNZ C13 C14 SINGLE y 1.386 0.0113 1.386 0.0113 +FNZ C13 C16 SINGLE n 1.440 0.0107 1.440 0.0107 +FNZ C14 C15 DOUBLE y 1.382 0.0100 1.382 0.0100 +FNZ C16 N1 TRIPLE n 1.143 0.0104 1.143 0.0104 +FNZ C17 N3 DOUBLE y 1.314 0.0100 1.314 0.0100 +FNZ C17 N4 SINGLE y 1.347 0.0119 1.347 0.0119 +FNZ C18 N2 SINGLE y 1.333 0.0100 1.333 0.0100 +FNZ C18 N4 DOUBLE y 1.318 0.0100 1.318 0.0100 +FNZ N2 N3 SINGLE y 1.360 0.0113 1.360 0.0113 +FNZ C1 H1 SINGLE n 1.092 0.0100 0.991 0.0169 +FNZ C2 H2 SINGLE n 1.092 0.0100 0.992 0.0200 +FNZ C3 H3C1 SINGLE n 1.092 0.0100 0.978 0.0101 +FNZ C3 H3C2 SINGLE n 1.092 0.0100 0.978 0.0101 +FNZ C5 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +FNZ C6 H6 SINGLE n 1.085 0.0150 0.941 0.0150 +FNZ C8 H8 SINGLE n 1.085 0.0150 0.941 0.0150 +FNZ C9 H9 SINGLE n 1.085 0.0150 0.944 0.0143 +FNZ C11 H11 SINGLE n 1.085 0.0150 0.944 0.0143 +FNZ C12 H12 SINGLE n 1.085 0.0150 0.943 0.0163 +FNZ C14 H14 SINGLE n 1.085 0.0150 0.943 0.0163 +FNZ C15 H15 SINGLE n 1.085 0.0150 0.944 0.0143 +FNZ C17 H17 SINGLE n 1.085 0.0150 0.943 0.0200 +FNZ C18 H18 SINGLE n 1.085 0.0150 0.940 0.0200 +FNZ O2 HA SINGLE n 0.972 0.0180 0.864 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -118,73 +163,74 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FNZ C2 C1 C10 112.742 2.02 -FNZ C2 C1 N2 111.989 1.71 -FNZ C2 C1 H1 106.176 1.54 -FNZ C10 C1 N2 111.971 2.43 -FNZ C10 C1 H1 107.400 1.50 -FNZ N2 C1 H1 109.177 1.50 -FNZ C1 C2 C3 111.094 2.85 -FNZ C1 C2 O2 108.274 2.37 -FNZ C1 C2 H2 108.712 1.50 -FNZ C3 C2 O2 109.925 1.87 -FNZ C3 C2 H2 108.861 1.50 -FNZ O2 C2 H2 108.183 1.96 -FNZ C2 C3 C4 114.208 1.94 -FNZ C2 C3 H3C1 108.719 1.50 -FNZ C2 C3 H3C2 108.719 1.50 -FNZ C4 C3 H3C1 108.813 1.50 -FNZ C4 C3 H3C2 108.813 1.50 -FNZ H3C1 C3 H3C2 107.755 1.50 -FNZ C3 C4 C5 121.048 1.50 -FNZ C3 C4 C9 121.048 1.50 -FNZ C5 C4 C9 117.904 1.50 -FNZ C4 C5 C6 121.324 1.50 -FNZ C4 C5 H5 119.298 1.50 -FNZ C6 C5 H5 119.377 1.50 -FNZ C5 C6 C7 118.232 1.50 -FNZ C5 C6 H6 120.956 1.50 -FNZ C7 C6 H6 120.816 1.50 -FNZ C6 C7 C8 122.975 1.50 -FNZ C6 C7 F7 118.513 1.50 -FNZ C8 C7 F7 118.513 1.50 -FNZ C7 C8 C9 118.232 1.50 -FNZ C7 C8 H8 120.816 1.50 -FNZ C9 C8 H8 120.956 1.50 -FNZ C4 C9 C8 121.324 1.50 -FNZ C4 C9 H9 119.298 1.50 -FNZ C8 C9 H9 119.377 1.50 -FNZ C1 C10 C11 120.630 2.15 -FNZ C1 C10 C15 120.630 2.15 -FNZ C11 C10 C15 118.739 1.50 -FNZ C10 C11 C12 120.841 1.50 -FNZ C10 C11 H11 119.637 1.50 -FNZ C12 C11 H11 119.522 1.50 -FNZ C11 C12 C13 119.770 1.50 -FNZ C11 C12 H12 119.852 1.50 -FNZ C13 C12 H12 120.378 1.50 -FNZ C12 C13 C14 120.038 1.50 -FNZ C12 C13 C16 119.981 1.50 -FNZ C14 C13 C16 119.981 1.50 -FNZ C13 C14 C15 119.770 1.50 -FNZ C13 C14 H14 120.378 1.50 -FNZ C15 C14 H14 119.852 1.50 -FNZ C10 C15 C14 120.841 1.50 -FNZ C10 C15 H15 119.637 1.50 -FNZ C14 C15 H15 119.522 1.50 -FNZ C13 C16 N1 177.968 1.50 -FNZ N3 C17 N4 115.547 1.50 -FNZ N3 C17 H17 122.090 1.50 -FNZ N4 C17 H17 122.363 1.50 -FNZ N2 C18 N4 111.544 1.94 -FNZ N2 C18 H18 124.115 2.19 -FNZ N4 C18 H18 124.342 1.50 -FNZ C2 O2 HA 109.265 3.00 -FNZ C1 N2 C18 124.795 3.00 -FNZ C1 N2 N3 118.244 2.18 -FNZ C18 N2 N3 111.346 1.50 -FNZ C17 N3 N2 104.747 1.50 -FNZ C17 N4 C18 102.344 1.50 +FNZ C2 C1 C10 112.034 3.00 +FNZ C2 C1 N2 111.693 3.00 +FNZ C2 C1 H1 106.700 2.59 +FNZ C10 C1 N2 111.365 1.50 +FNZ C10 C1 H1 107.626 1.90 +FNZ N2 C1 H1 107.359 1.50 +FNZ C1 C2 C3 110.837 3.00 +FNZ C1 C2 O2 109.669 3.00 +FNZ C1 C2 H2 107.785 3.00 +FNZ C3 C2 O2 109.472 3.00 +FNZ C3 C2 H2 108.792 1.50 +FNZ O2 C2 H2 108.176 3.00 +FNZ C2 C3 C4 113.935 3.00 +FNZ C2 C3 H3C1 108.731 1.50 +FNZ C2 C3 H3C2 108.731 1.50 +FNZ C4 C3 H3C1 108.824 1.50 +FNZ C4 C3 H3C2 108.824 1.50 +FNZ H3C1 C3 H3C2 107.898 1.85 +FNZ C3 C4 C5 121.034 1.50 +FNZ C3 C4 C9 121.034 1.50 +FNZ C5 C4 C9 117.932 1.50 +FNZ C4 C5 C6 121.361 1.50 +FNZ C4 C5 H5 119.301 1.50 +FNZ C6 C5 H5 119.338 1.50 +FNZ C5 C6 C7 118.225 1.50 +FNZ C5 C6 H6 120.949 1.50 +FNZ C7 C6 H6 120.826 1.50 +FNZ C6 C7 C8 122.894 1.50 +FNZ C6 C7 F7 118.555 1.50 +FNZ C8 C7 F7 118.555 1.50 +FNZ C7 C8 C9 118.225 1.50 +FNZ C7 C8 H8 120.826 1.50 +FNZ C9 C8 H8 120.949 1.50 +FNZ C4 C9 C8 121.361 1.50 +FNZ C4 C9 H9 119.301 1.50 +FNZ C8 C9 H9 119.338 1.50 +FNZ C1 C10 C11 120.618 3.00 +FNZ C1 C10 C15 120.618 3.00 +FNZ C11 C10 C15 118.764 1.50 +FNZ C10 C11 C12 120.841 1.50 +FNZ C10 C11 H11 119.635 1.50 +FNZ C12 C11 H11 119.525 1.50 +FNZ C11 C12 C13 119.744 1.50 +FNZ C11 C12 H12 119.890 1.50 +FNZ C13 C12 H12 120.367 1.50 +FNZ C12 C13 C14 120.068 1.50 +FNZ C12 C13 C16 119.966 1.50 +FNZ C14 C13 C16 119.966 1.50 +FNZ C13 C14 C15 119.744 1.50 +FNZ C13 C14 H14 120.367 1.50 +FNZ C15 C14 H14 119.890 1.50 +FNZ C10 C15 C14 120.841 1.50 +FNZ C10 C15 H15 119.635 1.50 +FNZ C14 C15 H15 119.525 1.50 +FNZ C13 C16 N1 180.000 3.00 +FNZ N3 C17 N4 115.044 1.50 +FNZ N3 C17 H17 122.379 1.50 +FNZ N4 C17 H17 122.577 1.50 +FNZ N2 C18 N4 109.740 1.50 +FNZ N2 C18 H18 124.835 1.50 +FNZ N4 C18 H18 125.425 1.50 +FNZ C2 O2 HA 109.126 3.00 +FNZ C1 N2 C18 129.037 3.00 +FNZ C1 N2 N3 122.267 1.50 +FNZ C18 N2 N3 108.696 1.50 +FNZ C17 N3 N2 103.155 1.50 +FNZ C17 N4 C18 103.365 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -195,30 +241,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FNZ sp3_sp3_1 C10 C1 C2 C3 180.000 10.0 3 -FNZ sp2_sp3_7 C18 N2 C1 C2 150.000 10.0 6 -FNZ sp2_sp3_1 C11 C10 C1 C2 150.000 10.0 6 -FNZ const_sp2_sp2_5 C10 C11 C12 C13 0.000 5.0 2 -FNZ const_10 C11 C12 C13 C16 180.000 10.0 2 -FNZ const_15 C16 C13 C14 C15 180.000 10.0 2 -FNZ other_tor_1 N1 C16 C13 C12 90.000 10.0 1 -FNZ const_17 C13 C14 C15 C10 0.000 10.0 2 -FNZ const_21 N4 C17 N3 N2 0.000 10.0 2 -FNZ const_59 N3 C17 N4 C18 0.000 10.0 2 -FNZ const_26 N4 C18 N2 C1 180.000 10.0 2 -FNZ const_29 N2 C18 N4 C17 0.000 10.0 2 -FNZ sp3_sp3_19 C1 C2 O2 HA 180.000 10.0 3 -FNZ sp3_sp3_10 C1 C2 C3 C4 180.000 10.0 3 -FNZ const_24 C1 N2 N3 C17 180.000 10.0 2 -FNZ sp2_sp3_14 C5 C4 C3 C2 -90.000 10.0 6 -FNZ const_33 C3 C4 C5 C6 180.000 10.0 2 -FNZ const_53 C3 C4 C9 C8 180.000 10.0 2 -FNZ const_35 C4 C5 C6 C7 0.000 10.0 2 -FNZ const_40 C5 C6 C7 F7 180.000 10.0 2 -FNZ const_45 F7 C7 C8 C9 180.000 10.0 2 -FNZ const_47 C7 C8 C9 C4 0.000 10.0 2 -FNZ const_sp2_sp2_3 C1 C10 C11 C12 180.000 5.0 2 -FNZ const_57 C1 C10 C15 C14 180.000 10.0 2 +FNZ sp3_sp3_1 C10 C1 C2 C3 180.000 10.0 3 +FNZ sp2_sp3_1 C18 N2 C1 C2 150.000 20.0 6 +FNZ sp2_sp3_2 C11 C10 C1 C2 150.000 20.0 6 +FNZ const_0 C10 C11 C12 C13 0.000 0.0 1 +FNZ const_1 C11 C12 C13 C16 180.000 0.0 1 +FNZ const_2 C16 C13 C14 C15 180.000 0.0 1 +FNZ const_3 C13 C14 C15 C10 0.000 0.0 1 +FNZ const_4 N4 C17 N3 N2 0.000 0.0 1 +FNZ const_5 N3 C17 N4 C18 0.000 0.0 1 +FNZ const_6 N4 C18 N2 C1 180.000 0.0 1 +FNZ const_7 N2 C18 N4 C17 0.000 0.0 1 +FNZ sp3_sp3_2 C1 C2 O2 HA 180.000 10.0 3 +FNZ sp3_sp3_3 C1 C2 C3 C4 180.000 10.0 3 +FNZ const_8 C1 N2 N3 C17 180.000 0.0 1 +FNZ sp2_sp3_3 C5 C4 C3 C2 -90.000 20.0 6 +FNZ const_9 C3 C4 C5 C6 180.000 0.0 1 +FNZ const_10 C3 C4 C9 C8 180.000 0.0 1 +FNZ const_11 C4 C5 C6 C7 0.000 0.0 1 +FNZ const_12 C5 C6 C7 F7 180.000 0.0 1 +FNZ const_13 F7 C7 C8 C9 180.000 0.0 1 +FNZ const_14 C7 C8 C9 C4 0.000 0.0 1 +FNZ const_15 C1 C10 C11 C12 180.000 0.0 1 +FNZ const_16 C1 C10 C15 C14 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -227,64 +273,90 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -FNZ chir_1 C1 N2 C2 C10 positive -FNZ chir_2 C2 O2 C1 C3 negative +FNZ chir_1 C1 N2 C2 C10 positive +FNZ chir_2 C2 O2 C1 C3 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FNZ plan-1 C1 0.020 -FNZ plan-1 C10 0.020 -FNZ plan-1 C11 0.020 -FNZ plan-1 C12 0.020 -FNZ plan-1 C13 0.020 -FNZ plan-1 C14 0.020 -FNZ plan-1 C15 0.020 -FNZ plan-1 C16 0.020 -FNZ plan-1 H11 0.020 -FNZ plan-1 H12 0.020 -FNZ plan-1 H14 0.020 -FNZ plan-1 H15 0.020 -FNZ plan-2 C1 0.020 -FNZ plan-2 C17 0.020 -FNZ plan-2 C18 0.020 -FNZ plan-2 H17 0.020 -FNZ plan-2 H18 0.020 -FNZ plan-2 N2 0.020 -FNZ plan-2 N3 0.020 -FNZ plan-2 N4 0.020 -FNZ plan-3 C3 0.020 -FNZ plan-3 C4 0.020 -FNZ plan-3 C5 0.020 -FNZ plan-3 C6 0.020 -FNZ plan-3 C7 0.020 -FNZ plan-3 C8 0.020 -FNZ plan-3 C9 0.020 -FNZ plan-3 F7 0.020 -FNZ plan-3 H5 0.020 -FNZ plan-3 H6 0.020 -FNZ plan-3 H8 0.020 -FNZ plan-3 H9 0.020 +FNZ plan-1 C1 0.020 +FNZ plan-1 C10 0.020 +FNZ plan-1 C11 0.020 +FNZ plan-1 C12 0.020 +FNZ plan-1 C13 0.020 +FNZ plan-1 C14 0.020 +FNZ plan-1 C15 0.020 +FNZ plan-1 C16 0.020 +FNZ plan-1 H11 0.020 +FNZ plan-1 H12 0.020 +FNZ plan-1 H14 0.020 +FNZ plan-1 H15 0.020 +FNZ plan-2 C1 0.020 +FNZ plan-2 C17 0.020 +FNZ plan-2 C18 0.020 +FNZ plan-2 H17 0.020 +FNZ plan-2 H18 0.020 +FNZ plan-2 N2 0.020 +FNZ plan-2 N3 0.020 +FNZ plan-2 N4 0.020 +FNZ plan-3 C3 0.020 +FNZ plan-3 C4 0.020 +FNZ plan-3 C5 0.020 +FNZ plan-3 C6 0.020 +FNZ plan-3 C7 0.020 +FNZ plan-3 C8 0.020 +FNZ plan-3 C9 0.020 +FNZ plan-3 F7 0.020 +FNZ plan-3 H5 0.020 +FNZ plan-3 H6 0.020 +FNZ plan-3 H8 0.020 +FNZ plan-3 H9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FNZ ring-1 C10 YES +FNZ ring-1 C11 YES +FNZ ring-1 C12 YES +FNZ ring-1 C13 YES +FNZ ring-1 C14 YES +FNZ ring-1 C15 YES +FNZ ring-2 C17 YES +FNZ ring-2 C18 YES +FNZ ring-2 N2 YES +FNZ ring-2 N3 YES +FNZ ring-2 N4 YES +FNZ ring-3 C4 YES +FNZ ring-3 C5 YES +FNZ ring-3 C6 YES +FNZ ring-3 C7 YES +FNZ ring-3 C8 YES +FNZ ring-3 C9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -FNZ SMILES ACDLabs 10.04 Fc1ccc(cc1)CC(O)C(c2ccc(C#N)cc2)n3ncnc3 -FNZ SMILES_CANONICAL CACTVS 3.341 O[C@H](Cc1ccc(F)cc1)[C@@H](n2cncn2)c3ccc(cc3)C#N -FNZ SMILES CACTVS 3.341 O[CH](Cc1ccc(F)cc1)[CH](n2cncn2)c3ccc(cc3)C#N -FNZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C[C@H]([C@H](c2ccc(cc2)C#N)n3cncn3)O)F -FNZ SMILES "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CC(C(c2ccc(cc2)C#N)n3cncn3)O)F -FNZ InChI InChI 1.03 InChI=1S/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2/t17-,18+/m1/s1 -FNZ InChIKey InChI 1.03 SLJZVZKQYSKYNV-MSOLQXFVSA-N +FNZ SMILES ACDLabs 10.04 "Fc1ccc(cc1)CC(O)C(c2ccc(C#N)cc2)n3ncnc3" +FNZ SMILES_CANONICAL CACTVS 3.341 "O[C@H](Cc1ccc(F)cc1)[C@@H](n2cncn2)c3ccc(cc3)C#N" +FNZ SMILES CACTVS 3.341 "O[CH](Cc1ccc(F)cc1)[CH](n2cncn2)c3ccc(cc3)C#N" +FNZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C[C@H]([C@H](c2ccc(cc2)C#N)n3cncn3)O)F" +FNZ SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CC(C(c2ccc(cc2)C#N)n3cncn3)O)F" +FNZ InChI InChI 1.03 "InChI=1S/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2/t17-,18+/m1/s1" +FNZ InChIKey InChI 1.03 SLJZVZKQYSKYNV-MSOLQXFVSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FNZ acedrg 243 "dictionary generator" -FNZ acedrg_database 11 "data source" -FNZ rdkit 2017.03.2 "Chemoinformatics tool" -FNZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FNZ acedrg 326 "dictionary generator" +FNZ acedrg_database 12 "data source" +FNZ rdkit 2023.03.3 "Chemoinformatics tool" +FNZ servalcat 0.4.120 'optimization tool' diff --git a/f/FOJ.cif b/f/FOJ.cif index ab12a4afc..1252f3dd3 100644 --- a/f/FOJ.cif +++ b/f/FOJ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,101 +7,143 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FOJ FOJ 3-{[(3R)-4-(difluoromethyl)-2,2-difluoro-3-hydroxy-1,1-dioxo-2,3-dihydro-1H-1-benzothiophen-5-yl]oxy}-5-fluorobenzonitrile NON-POLYMER 35 27 . -# +FOJ FOJ "3-{[(3R)-4-(difluoromethyl)-2,2-difluoro-3-hydroxy-1,1-dioxo-2,3-dihydro-1H-1-benzothiophen-5-yl]oxy}-5-fluorobenzonitrile" NON-POLYMER 35 27 . + data_comp_FOJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FOJ N1 N NSP 0 18.963 2.630 -9.353 -FOJ C16 C CSP 0 19.333 1.654 -9.833 -FOJ C11 C CR6 0 19.789 0.401 -10.379 -FOJ C12 C CR16 0 21.147 0.210 -10.645 -FOJ C13 C CR6 0 21.592 -0.998 -11.170 -FOJ C14 C CR16 0 20.691 -2.019 -11.437 -FOJ C15 C CR6 0 19.355 -1.809 -11.168 -FOJ F5 F F 0 18.474 -2.812 -11.430 -FOJ C10 C CR16 0 18.893 -0.634 -10.651 -FOJ O4 O O2 0 22.935 -1.239 -11.454 -FOJ C2 C CR6 0 23.977 -0.924 -10.583 -FOJ C3 C CR16 0 23.894 -1.267 -9.231 -FOJ C4 C CR16 0 24.920 -0.967 -8.353 -FOJ C8 C CR56 0 26.036 -0.311 -8.853 -FOJ S1 S S3 0 27.482 0.173 -7.987 -FOJ O1 O O 0 27.899 -0.856 -7.076 -FOJ O2 O O 0 27.339 1.499 -7.458 -FOJ C5 C CT 0 28.456 0.165 -9.470 -FOJ F2 F F 0 29.571 0.917 -9.358 -FOJ F1 F F 0 28.844 -1.090 -9.791 -FOJ C7 C CR56 0 26.156 0.022 -10.204 -FOJ C6 C CH1 0 27.465 0.725 -10.500 -FOJ O3 O OH1 0 27.337 2.137 -10.400 -FOJ C1 C CR6 0 25.107 -0.272 -11.093 -FOJ C9 C CH1 0 25.190 0.087 -12.556 -FOJ F3 F F 0 25.556 -0.949 -13.301 -FOJ F4 F F 0 24.021 0.485 -13.047 -FOJ H1 H H 0 21.761 0.899 -10.467 -FOJ H2 H H 0 20.987 -2.837 -11.794 -FOJ H3 H H 0 17.972 -0.524 -10.479 -FOJ H4 H H 0 23.128 -1.706 -8.903 -FOJ H5 H H 0 24.860 -1.197 -7.442 -FOJ H6 H H 0 27.782 0.492 -11.412 -FOJ H7 H H 0 27.956 2.505 -10.840 -FOJ H8 H H 0 25.833 0.803 -12.674 +FOJ N1 N1 N NSP 0 18.457 1.791 -8.515 +FOJ C16 C1 C CSP 0 18.938 1.038 -9.228 +FOJ C11 C2 C CR6 0 19.549 0.092 -10.127 +FOJ C12 C3 C CR16 0 20.933 0.047 -10.250 +FOJ C13 C4 C CR6 0 21.537 -0.890 -11.076 +FOJ C14 C5 C CR16 0 20.753 -1.715 -11.866 +FOJ C15 C6 C CR6 0 19.389 -1.660 -11.727 +FOJ F5 F1 F F 0 18.626 -2.508 -12.468 +FOJ C10 C7 C CR16 0 18.771 -0.774 -10.883 +FOJ O4 O1 O O 0 22.925 -0.969 -11.283 +FOJ C2 C8 C CR6 0 23.982 -0.629 -10.433 +FOJ C3 C9 C CR16 0 23.903 -0.786 -9.045 +FOJ C4 C10 C CR16 0 24.981 -0.469 -8.239 +FOJ C8 C11 C CR56 0 26.143 -0.047 -8.861 +FOJ S1 S1 S S3 0 27.610 0.374 -8.005 +FOJ O1 O2 O O 0 27.940 -0.652 -7.055 +FOJ O2 O3 O O 0 27.554 1.741 -7.569 +FOJ C5 C12 C CT 0 28.578 0.212 -9.480 +FOJ F2 F2 F F 0 29.628 1.070 -9.364 +FOJ F1 F3 F F 0 29.059 -1.059 -9.508 +FOJ C7 C13 C CR56 0 26.262 0.053 -10.236 +FOJ C6 C14 C CH1 0 27.638 0.546 -10.648 +FOJ O3 O4 O OH1 0 27.585 1.949 -10.939 +FOJ C1 C15 C CR6 0 25.169 -0.259 -11.069 +FOJ C9 C16 C CH1 0 25.190 -0.148 -12.572 +FOJ F3 F4 F F 0 25.138 -1.324 -13.174 +FOJ F4 F5 F F 0 24.173 0.548 -13.054 +FOJ H1 H1 H H 0 21.464 0.629 -9.732 +FOJ H2 H2 H H 0 21.149 -2.342 -12.441 +FOJ H3 H3 H H 0 17.831 -0.757 -10.821 +FOJ H4 H4 H H 0 23.097 -1.064 -8.646 +FOJ H5 H5 H H 0 24.924 -0.543 -7.302 +FOJ H6 H6 H H 0 27.958 0.053 -11.461 +FOJ H7 H7 H H 0 28.328 2.206 -11.241 +FOJ H8 H8 H H 0 25.996 0.297 -12.871 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FOJ N1 N(CC[6a]) +FOJ C16 C(C[6a]C[6a]2)(N) +FOJ C11 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|F<1>,1|O<2>} +FOJ C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +FOJ C13 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<2>,1|C<3>,1|F<1>} +FOJ C14 C[6a](C[6a]C[6a]F)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +FOJ C15 C[6a](C[6a]C[6a]H)2(F){1|C<2>,1|C<3>,1|O<2>} +FOJ F5 F(C[6a]C[6a]2) +FOJ C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<3>,2|H<1>} +FOJ O4 O(C[6a]C[6a]2)2 +FOJ C2 C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]H)(OC[6a]){1|C<3>,1|C<4>,1|H<1>} +FOJ C3 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|S<4>} +FOJ C4 C[6a](C[5,6a]C[5,6a]S[5])(C[6a]C[6a]H)(H){1|C<3>,1|O<2>,2|C<4>,2|O<1>} +FOJ C8 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]OO){1|C<3>,1|C<4>,1|O<2>,2|F<1>,2|H<1>} +FOJ S1 S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]FF)(O)2{1|O<2>,2|C<3>,2|H<1>} +FOJ O1 O(S[5]C[5,6a]C[5]O) +FOJ O2 O(S[5]C[5,6a]C[5]O) +FOJ C5 C[5](C[5]C[5,6a]HO)(S[5]C[5,6a]OO)(F)2{2|C<3>} +FOJ F2 F(C[5]C[5]S[5]F) +FOJ F1 F(C[5]C[5]S[5]F) +FOJ C7 C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]C)(C[5]C[5]HO){1|C<3>,1|H<1>,1|O<2>,2|F<1>,2|O<1>} +FOJ C6 C[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]FF)(OH)(H){1|C<4>,2|C<3>,2|O<1>} +FOJ O3 O(C[5]C[5,6a]C[5]H)(H) +FOJ C1 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]O)(CFFH){1|C<3>,1|C<4>,1|O<2>,1|S<4>,2|H<1>} +FOJ C9 C(C[6a]C[5,6a]C[6a])(F)2(H) +FOJ F3 F(CC[6a]FH) +FOJ F4 F(CC[6a]FH) +FOJ H1 H(C[6a]C[6a]2) +FOJ H2 H(C[6a]C[6a]2) +FOJ H3 H(C[6a]C[6a]2) +FOJ H4 H(C[6a]C[6a]2) +FOJ H5 H(C[6a]C[5,6a]C[6a]) +FOJ H6 H(C[5]C[5,6a]C[5]O) +FOJ H7 H(OC[5]) +FOJ H8 H(CC[6a]FF) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FOJ C9 F4 SINGLE n 1.328 0.0174 1.328 0.0174 -FOJ C9 F3 SINGLE n 1.328 0.0174 1.328 0.0174 -FOJ C1 C9 SINGLE n 1.505 0.0100 1.505 0.0100 -FOJ C13 O4 SINGLE n 1.390 0.0110 1.390 0.0110 -FOJ O4 C2 SINGLE n 1.388 0.0129 1.388 0.0129 -FOJ C13 C14 DOUBLE y 1.383 0.0100 1.383 0.0100 -FOJ C14 C15 SINGLE y 1.375 0.0100 1.375 0.0100 -FOJ C15 F5 SINGLE n 1.361 0.0100 1.361 0.0100 -FOJ C2 C1 SINGLE y 1.393 0.0100 1.393 0.0100 -FOJ C7 C1 DOUBLE y 1.394 0.0124 1.394 0.0124 -FOJ C12 C13 SINGLE y 1.385 0.0100 1.385 0.0100 -FOJ C15 C10 DOUBLE y 1.361 0.0108 1.361 0.0108 -FOJ C6 O3 SINGLE n 1.420 0.0200 1.420 0.0200 -FOJ C2 C3 DOUBLE y 1.387 0.0131 1.387 0.0131 -FOJ C7 C6 SINGLE n 1.506 0.0100 1.506 0.0100 -FOJ C5 C6 SINGLE n 1.534 0.0100 1.534 0.0100 -FOJ C11 C12 DOUBLE y 1.393 0.0100 1.393 0.0100 -FOJ C11 C10 SINGLE y 1.389 0.0159 1.389 0.0159 -FOJ C8 C7 SINGLE y 1.388 0.0100 1.388 0.0100 -FOJ C16 C11 SINGLE n 1.441 0.0104 1.441 0.0104 -FOJ C5 F1 SINGLE n 1.349 0.0200 1.349 0.0200 -FOJ C5 F2 SINGLE n 1.349 0.0200 1.349 0.0200 -FOJ S1 C5 SINGLE n 1.782 0.0109 1.782 0.0109 -FOJ N1 C16 TRIPLE n 1.149 0.0200 1.149 0.0200 -FOJ C3 C4 SINGLE y 1.380 0.0113 1.380 0.0113 -FOJ C4 C8 DOUBLE y 1.386 0.0100 1.386 0.0100 -FOJ C8 S1 SINGLE n 1.760 0.0123 1.760 0.0123 -FOJ S1 O2 DOUBLE n 1.435 0.0100 1.435 0.0100 -FOJ S1 O1 DOUBLE n 1.435 0.0100 1.435 0.0100 -FOJ C12 H1 SINGLE n 1.082 0.0130 0.940 0.0117 -FOJ C14 H2 SINGLE n 1.082 0.0130 0.940 0.0106 -FOJ C10 H3 SINGLE n 1.082 0.0130 0.944 0.0200 -FOJ C3 H4 SINGLE n 1.082 0.0130 0.942 0.0169 -FOJ C4 H5 SINGLE n 1.082 0.0130 0.941 0.0166 -FOJ C6 H6 SINGLE n 1.089 0.0100 0.993 0.0169 -FOJ O3 H7 SINGLE n 0.970 0.0120 0.844 0.0200 -FOJ C9 H8 SINGLE n 1.089 0.0100 0.971 0.0145 +FOJ C9 F4 SINGLE n 1.323 0.0200 1.323 0.0200 +FOJ C9 F3 SINGLE n 1.323 0.0200 1.323 0.0200 +FOJ C1 C9 SINGLE n 1.503 0.0100 1.503 0.0100 +FOJ C13 O4 SINGLE n 1.391 0.0148 1.391 0.0148 +FOJ O4 C2 SINGLE n 1.392 0.0100 1.392 0.0100 +FOJ C13 C14 DOUBLE y 1.384 0.0100 1.384 0.0100 +FOJ C14 C15 SINGLE y 1.372 0.0100 1.372 0.0100 +FOJ C15 F5 SINGLE n 1.360 0.0122 1.360 0.0122 +FOJ C2 C1 SINGLE y 1.394 0.0100 1.394 0.0100 +FOJ C7 C1 DOUBLE y 1.389 0.0147 1.389 0.0147 +FOJ C12 C13 SINGLE y 1.384 0.0100 1.384 0.0100 +FOJ C15 C10 DOUBLE y 1.372 0.0142 1.372 0.0142 +FOJ C6 O3 SINGLE n 1.433 0.0100 1.433 0.0100 +FOJ C2 C3 DOUBLE y 1.394 0.0175 1.394 0.0175 +FOJ C7 C6 SINGLE n 1.508 0.0100 1.508 0.0100 +FOJ C5 C6 SINGLE n 1.534 0.0100 1.534 0.0100 +FOJ C11 C12 DOUBLE y 1.391 0.0115 1.391 0.0115 +FOJ C11 C10 SINGLE y 1.390 0.0100 1.390 0.0100 +FOJ C8 C7 SINGLE y 1.378 0.0100 1.378 0.0100 +FOJ C16 C11 SINGLE n 1.441 0.0105 1.441 0.0105 +FOJ C5 F1 SINGLE n 1.354 0.0200 1.354 0.0200 +FOJ C5 F2 SINGLE n 1.354 0.0200 1.354 0.0200 +FOJ S1 C5 SINGLE n 1.783 0.0134 1.783 0.0134 +FOJ N1 C16 TRIPLE n 1.143 0.0104 1.143 0.0104 +FOJ C3 C4 SINGLE y 1.388 0.0103 1.388 0.0103 +FOJ C4 C8 DOUBLE y 1.387 0.0100 1.387 0.0100 +FOJ C8 S1 SINGLE n 1.757 0.0127 1.757 0.0127 +FOJ S1 O2 DOUBLE n 1.436 0.0100 1.436 0.0100 +FOJ S1 O1 DOUBLE n 1.436 0.0100 1.436 0.0100 +FOJ C12 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +FOJ C14 H2 SINGLE n 1.085 0.0150 0.938 0.0100 +FOJ C10 H3 SINGLE n 1.085 0.0150 0.942 0.0200 +FOJ C3 H4 SINGLE n 1.085 0.0150 0.942 0.0152 +FOJ C4 H5 SINGLE n 1.085 0.0150 0.942 0.0180 +FOJ C6 H6 SINGLE n 1.092 0.0100 1.003 0.0170 +FOJ O3 H7 SINGLE n 0.972 0.0180 0.841 0.0200 +FOJ C9 H8 SINGLE n 1.092 0.0100 0.971 0.0160 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -110,69 +151,70 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FOJ C11 C16 N1 177.968 1.50 -FOJ C12 C11 C10 119.290 1.50 -FOJ C12 C11 C16 119.814 1.50 -FOJ C10 C11 C16 120.896 1.56 -FOJ C13 C12 C11 120.056 1.50 -FOJ C13 C12 H1 119.842 1.50 -FOJ C11 C12 H1 120.101 1.50 -FOJ O4 C13 C14 118.722 2.06 -FOJ O4 C13 C12 121.132 3.00 -FOJ C14 C13 C12 120.146 1.50 -FOJ C13 C14 C15 118.169 1.50 -FOJ C13 C14 H2 120.823 1.50 -FOJ C15 C14 H2 121.007 1.50 -FOJ C14 C15 F5 118.475 1.50 -FOJ C14 C15 C10 122.316 1.50 -FOJ F5 C15 C10 119.208 1.50 -FOJ C15 C10 C11 120.022 1.50 -FOJ C15 C10 H3 119.824 1.50 -FOJ C11 C10 H3 120.154 1.50 -FOJ C13 O4 C2 118.469 2.57 -FOJ O4 C2 C1 118.930 1.78 -FOJ O4 C2 C3 120.459 3.00 -FOJ C1 C2 C3 120.611 1.50 -FOJ C2 C3 C4 120.641 1.50 -FOJ C2 C3 H4 119.998 1.50 -FOJ C4 C3 H4 119.362 1.50 -FOJ C3 C4 C8 117.858 1.50 -FOJ C3 C4 H5 121.009 1.50 -FOJ C8 C4 H5 121.133 1.50 -FOJ C7 C8 C4 122.193 1.50 -FOJ C7 C8 S1 109.384 2.10 -FOJ C4 C8 S1 128.423 2.05 -FOJ C5 S1 C8 109.471 3.00 -FOJ C5 S1 O2 111.200 1.84 -FOJ C5 S1 O1 111.200 1.84 -FOJ C8 S1 O2 110.415 1.50 -FOJ C8 S1 O1 110.415 1.50 -FOJ O2 S1 O1 116.856 1.66 -FOJ C6 C5 F1 109.442 2.45 -FOJ C6 C5 F2 109.442 2.45 -FOJ C6 C5 S1 104.284 2.29 -FOJ F1 C5 F2 106.949 1.50 -FOJ F1 C5 S1 109.471 3.00 -FOJ F2 C5 S1 109.471 3.00 -FOJ C1 C7 C6 129.141 2.17 -FOJ C1 C7 C8 120.884 1.50 -FOJ C6 C7 C8 109.975 1.50 -FOJ O3 C6 C7 112.022 1.57 -FOJ O3 C6 C5 112.324 1.94 -FOJ O3 C6 H6 109.436 1.50 -FOJ C7 C6 C5 102.374 1.50 -FOJ C7 C6 H6 110.528 1.69 -FOJ C5 C6 H6 109.581 1.50 -FOJ C6 O3 H7 109.349 2.27 -FOJ C9 C1 C2 120.742 1.50 -FOJ C9 C1 C7 121.444 1.63 -FOJ C2 C1 C7 117.813 1.50 -FOJ F4 C9 F3 106.372 1.50 -FOJ F4 C9 C1 112.731 1.50 -FOJ F4 C9 H8 109.778 1.50 -FOJ F3 C9 C1 112.731 1.50 -FOJ F3 C9 H8 109.778 1.50 -FOJ C1 C9 H8 109.583 1.50 +FOJ C11 C16 N1 180.000 3.00 +FOJ C12 C11 C10 119.438 1.50 +FOJ C12 C11 C16 120.013 1.50 +FOJ C10 C11 C16 120.549 1.50 +FOJ C13 C12 C11 120.035 1.50 +FOJ C13 C12 H1 119.936 1.50 +FOJ C11 C12 H1 120.028 1.50 +FOJ O4 C13 C14 118.921 3.00 +FOJ O4 C13 C12 120.809 3.00 +FOJ C14 C13 C12 120.270 1.50 +FOJ C13 C14 C15 118.495 1.50 +FOJ C13 C14 H2 120.731 1.50 +FOJ C15 C14 H2 120.774 1.50 +FOJ C14 C15 F5 118.467 1.50 +FOJ C14 C15 C10 122.474 1.50 +FOJ F5 C15 C10 119.060 1.50 +FOJ C15 C10 C11 119.288 1.50 +FOJ C15 C10 H3 120.019 1.50 +FOJ C11 C10 H3 120.693 1.50 +FOJ C13 O4 C2 118.073 3.00 +FOJ O4 C2 C1 118.330 3.00 +FOJ O4 C2 C3 119.770 3.00 +FOJ C1 C2 C3 121.900 1.50 +FOJ C2 C3 C4 120.529 1.50 +FOJ C2 C3 H4 119.966 1.50 +FOJ C4 C3 H4 119.505 1.50 +FOJ C3 C4 C8 117.851 1.50 +FOJ C3 C4 H5 120.832 1.50 +FOJ C8 C4 H5 121.316 1.50 +FOJ C7 C8 C4 122.338 1.50 +FOJ C7 C8 S1 109.747 3.00 +FOJ C4 C8 S1 127.915 3.00 +FOJ C5 S1 C8 95.362 1.56 +FOJ C5 S1 O2 111.205 3.00 +FOJ C5 S1 O1 111.205 3.00 +FOJ C8 S1 O2 110.236 1.50 +FOJ C8 S1 O1 110.236 1.50 +FOJ O2 S1 O1 119.638 3.00 +FOJ C6 C5 F1 108.996 3.00 +FOJ C6 C5 F2 108.996 3.00 +FOJ C6 C5 S1 104.569 3.00 +FOJ F1 C5 F2 106.693 2.48 +FOJ F1 C5 S1 106.535 1.50 +FOJ F2 C5 S1 106.535 1.50 +FOJ C1 C7 C6 129.262 3.00 +FOJ C1 C7 C8 120.848 1.50 +FOJ C6 C7 C8 109.890 1.67 +FOJ O3 C6 C7 111.790 3.00 +FOJ O3 C6 C5 112.932 2.06 +FOJ O3 C6 H6 109.465 1.50 +FOJ C7 C6 C5 102.470 1.50 +FOJ C7 C6 H6 110.300 2.24 +FOJ C5 C6 H6 109.650 2.07 +FOJ C6 O3 H7 108.932 3.00 +FOJ C9 C1 C2 121.485 1.50 +FOJ C9 C1 C7 121.981 3.00 +FOJ C2 C1 C7 116.534 1.50 +FOJ F4 C9 F3 105.787 1.50 +FOJ F4 C9 C1 112.890 1.67 +FOJ F4 C9 H8 107.872 3.00 +FOJ F3 C9 C1 112.890 1.67 +FOJ F3 C9 H8 107.872 3.00 +FOJ C1 C9 H8 109.577 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -183,27 +225,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FOJ const_43 O4 C2 C3 C4 180.000 10.0 2 -FOJ const_24 C9 C1 C2 O4 0.000 10.0 2 -FOJ const_37 C2 C3 C4 C8 0.000 10.0 2 -FOJ const_33 C3 C4 C8 C7 0.000 10.0 2 -FOJ sp2_sp3_14 C7 C8 S1 O2 120.000 10.0 6 -FOJ const_29 C1 C7 C8 C4 0.000 10.0 2 -FOJ sp3_sp3_18 F1 C5 S1 O2 -60.000 10.0 3 -FOJ sp3_sp3_5 F1 C5 C6 O3 60.000 10.0 3 -FOJ other_tor_1 N1 C16 C11 C12 90.000 10.0 1 -FOJ sp2_sp3_5 C1 C7 C6 O3 -60.000 10.0 6 -FOJ const_28 C9 C1 C7 C6 0.000 10.0 2 -FOJ sp3_sp3_19 C7 C6 O3 H7 180.000 10.0 3 -FOJ sp2_sp3_8 C2 C1 C9 F4 -90.000 10.0 6 -FOJ const_sp2_sp2_3 C16 C11 C12 C13 180.000 5.0 2 -FOJ const_46 C15 C10 C11 C16 180.000 10.0 2 -FOJ const_sp2_sp2_6 C11 C12 C13 O4 180.000 5.0 2 -FOJ const_11 O4 C13 C14 C15 180.000 10.0 2 -FOJ sp2_sp2_1 C14 C13 O4 C2 180.000 5.0 2 -FOJ const_14 C13 C14 C15 F5 180.000 10.0 2 -FOJ const_18 C11 C10 C15 F5 180.000 10.0 2 -FOJ sp2_sp2_3 C1 C2 O4 C13 180.000 5.0 2 +FOJ const_0 O4 C2 C3 C4 180.000 0.0 1 +FOJ const_1 C9 C1 C2 O4 0.000 0.0 1 +FOJ const_2 C2 C3 C4 C8 0.000 0.0 1 +FOJ const_3 C3 C4 C8 C7 0.000 0.0 1 +FOJ sp2_sp3_1 C7 C8 S1 O2 120.000 20.0 6 +FOJ const_4 C1 C7 C8 C4 0.000 0.0 1 +FOJ sp3_sp3_1 F1 C5 S1 O2 -60.000 10.0 3 +FOJ sp3_sp3_2 F1 C5 C6 O3 60.000 10.0 3 +FOJ sp2_sp3_2 C1 C7 C6 O3 -60.000 20.0 6 +FOJ const_5 C9 C1 C7 C6 0.000 0.0 1 +FOJ sp3_sp3_3 C7 C6 O3 H7 180.000 10.0 3 +FOJ sp2_sp3_3 C2 C1 C9 F4 -90.000 20.0 6 +FOJ const_6 C16 C11 C12 C13 180.000 0.0 1 +FOJ const_7 C15 C10 C11 C16 180.000 0.0 1 +FOJ const_8 C11 C12 C13 O4 180.000 0.0 1 +FOJ const_9 O4 C13 C14 C15 180.000 0.0 1 +FOJ sp2_sp2_1 C14 C13 O4 C2 180.000 5.0 2 +FOJ const_10 C13 C14 C15 F5 180.000 0.0 1 +FOJ const_11 C11 C10 C15 F5 180.000 0.0 1 +FOJ sp2_sp2_2 C1 C2 O4 C13 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -212,58 +254,84 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -FOJ chir_1 S1 O2 O1 C5 both -FOJ chir_2 C5 S1 F1 F2 both -FOJ chir_3 C6 O3 C5 C7 negative -FOJ chir_4 C9 F4 F3 C1 both +FOJ chir_1 C6 O3 C5 C7 negative +FOJ chir_2 S1 O2 O1 C5 both +FOJ chir_3 C5 S1 F1 F2 both +FOJ chir_4 C9 F4 F3 C1 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FOJ plan-1 C1 0.020 -FOJ plan-1 C2 0.020 -FOJ plan-1 C3 0.020 -FOJ plan-1 C4 0.020 -FOJ plan-1 C6 0.020 -FOJ plan-1 C7 0.020 -FOJ plan-1 C8 0.020 -FOJ plan-1 C9 0.020 -FOJ plan-1 H4 0.020 -FOJ plan-1 H5 0.020 -FOJ plan-1 O4 0.020 -FOJ plan-1 S1 0.020 -FOJ plan-2 C10 0.020 -FOJ plan-2 C11 0.020 -FOJ plan-2 C12 0.020 -FOJ plan-2 C13 0.020 -FOJ plan-2 C14 0.020 -FOJ plan-2 C15 0.020 -FOJ plan-2 C16 0.020 -FOJ plan-2 F5 0.020 -FOJ plan-2 H1 0.020 -FOJ plan-2 H2 0.020 -FOJ plan-2 H3 0.020 -FOJ plan-2 O4 0.020 +FOJ plan-1 C1 0.020 +FOJ plan-1 C2 0.020 +FOJ plan-1 C3 0.020 +FOJ plan-1 C4 0.020 +FOJ plan-1 C6 0.020 +FOJ plan-1 C7 0.020 +FOJ plan-1 C8 0.020 +FOJ plan-1 C9 0.020 +FOJ plan-1 H4 0.020 +FOJ plan-1 H5 0.020 +FOJ plan-1 O4 0.020 +FOJ plan-1 S1 0.020 +FOJ plan-2 C10 0.020 +FOJ plan-2 C11 0.020 +FOJ plan-2 C12 0.020 +FOJ plan-2 C13 0.020 +FOJ plan-2 C14 0.020 +FOJ plan-2 C15 0.020 +FOJ plan-2 C16 0.020 +FOJ plan-2 F5 0.020 +FOJ plan-2 H1 0.020 +FOJ plan-2 H2 0.020 +FOJ plan-2 H3 0.020 +FOJ plan-2 O4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FOJ ring-1 C2 YES +FOJ ring-1 C3 YES +FOJ ring-1 C4 YES +FOJ ring-1 C8 YES +FOJ ring-1 C7 YES +FOJ ring-1 C1 YES +FOJ ring-2 C8 NO +FOJ ring-2 S1 NO +FOJ ring-2 C5 NO +FOJ ring-2 C7 NO +FOJ ring-2 C6 NO +FOJ ring-3 C11 YES +FOJ ring-3 C12 YES +FOJ ring-3 C13 YES +FOJ ring-3 C14 YES +FOJ ring-3 C15 YES +FOJ ring-3 C10 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -FOJ SMILES ACDLabs 12.01 N#Cc1cc(cc(c1)F)Oc3ccc2S(=O)(=O)C(F)(F)C(c2c3C(F)F)O -FOJ InChI InChI 1.03 InChI=1S/C16H8F5NO4S/c17-8-3-7(6-22)4-9(5-8)26-10-1-2-11-13(12(10)15(18)19)14(23)16(20,21)27(11,24)25/h1-5,14-15,23H/t14-/m1/s1 -FOJ InChIKey InChI 1.03 HZDKYXAZAPXCKQ-CQSZACIVSA-N -FOJ SMILES_CANONICAL CACTVS 3.385 O[C@@H]1c2c(ccc(Oc3cc(F)cc(c3)C#N)c2C(F)F)[S](=O)(=O)C1(F)F -FOJ SMILES CACTVS 3.385 O[CH]1c2c(ccc(Oc3cc(F)cc(c3)C#N)c2C(F)F)[S](=O)(=O)C1(F)F -FOJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc2c(c(c1Oc3cc(cc(c3)F)C#N)C(F)F)[C@H](C(S2(=O)=O)(F)F)O -FOJ SMILES "OpenEye OEToolkits" 2.0.6 c1cc2c(c(c1Oc3cc(cc(c3)F)C#N)C(F)F)C(C(S2(=O)=O)(F)F)O +FOJ SMILES ACDLabs 12.01 "N#Cc1cc(cc(c1)F)Oc3ccc2S(=O)(=O)C(F)(F)C(c2c3C(F)F)O" +FOJ InChI InChI 1.03 "InChI=1S/C16H8F5NO4S/c17-8-3-7(6-22)4-9(5-8)26-10-1-2-11-13(12(10)15(18)19)14(23)16(20,21)27(11,24)25/h1-5,14-15,23H/t14-/m1/s1" +FOJ InChIKey InChI 1.03 HZDKYXAZAPXCKQ-CQSZACIVSA-N +FOJ SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1c2c(ccc(Oc3cc(F)cc(c3)C#N)c2C(F)F)[S](=O)(=O)C1(F)F" +FOJ SMILES CACTVS 3.385 "O[CH]1c2c(ccc(Oc3cc(F)cc(c3)C#N)c2C(F)F)[S](=O)(=O)C1(F)F" +FOJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(c(c1Oc3cc(cc(c3)F)C#N)C(F)F)[C@H](C(S2(=O)=O)(F)F)O" +FOJ SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(c(c1Oc3cc(cc(c3)F)C#N)C(F)F)C(C(S2(=O)=O)(F)F)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FOJ acedrg 243 "dictionary generator" -FOJ acedrg_database 11 "data source" -FOJ rdkit 2017.03.2 "Chemoinformatics tool" -FOJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FOJ acedrg 326 "dictionary generator" +FOJ acedrg_database 12 "data source" +FOJ rdkit 2023.03.3 "Chemoinformatics tool" +FOJ servalcat 0.4.120 'optimization tool' diff --git a/f/FPT.cif b/f/FPT.cif index 93d71f464..fe1f255f1 100644 --- a/f/FPT.cif +++ b/f/FPT.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,110 +7,157 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FPT FPT "N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-NITRILOMETHYL-PYRIDYL]-THIOUREA" NON-POLYMER 40 24 . -# +FPT FPT "N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-NITRILOMETHYL-PYRIDYL]-THIOUREA" NON-POLYMER 40 24 . + data_comp_FPT -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FPT C1 C CR6 0 0.616 -37.337 19.090 -FPT N2 N NRD6 0 1.215 -36.451 19.902 -FPT C3 C CR16 0 0.449 -35.602 20.597 -FPT C4 C CR6 0 -0.947 -35.592 20.523 -FPT C5 C CR16 0 -1.556 -36.527 19.672 -FPT C6 C CR16 0 -0.773 -37.409 18.948 -FPT C7 C CSP 0 -1.697 -34.644 21.305 -FPT N7 N NSP 0 -2.270 -33.941 22.015 -FPT N8 N NH1 0 1.452 -38.217 18.377 -FPT C9 C C 0 2.788 -38.263 18.232 -FPT S9 S S1 0 3.537 -37.446 16.965 -FPT N10 N NT1 0 3.473 -38.982 19.134 -FPT C11 C CH2 0 2.926 -39.746 20.251 -FPT C12 C CH2 0 3.745 -39.587 21.522 -FPT C13 C CR6 0 3.470 -38.293 22.241 -FPT N14 N NRD6 0 4.344 -37.293 22.028 -FPT C15 C CR16 0 4.135 -36.120 22.652 -FPT C16 C CR16 0 3.070 -35.876 23.506 -FPT C17 C CR6 0 2.157 -36.907 23.725 -FPT C18 C CR6 0 2.374 -38.126 23.083 -FPT O17 O O2 0 1.067 -36.802 24.551 -FPT CA C CH2 0 0.357 -35.557 24.633 -FPT CB C CH3 0 -0.946 -35.818 25.328 -FPT F18 F F 0 1.513 -39.145 23.278 -FPT H3 H H 0 0.873 -34.984 21.161 -FPT H5 H H 0 -2.497 -36.553 19.593 -FPT H6 H H 0 -1.169 -38.044 18.371 -FPT HN8 H H 0 1.029 -38.843 17.958 -FPT H10 H H 0 4.319 -39.047 19.005 -FPT H111 H H 0 2.904 -40.691 20.004 -FPT H112 H H 0 2.010 -39.464 20.431 -FPT H121 H H 0 4.699 -39.632 21.294 -FPT H122 H H 0 3.546 -40.336 22.125 -FPT H15 H H 0 4.750 -35.423 22.501 -FPT H16 H H 0 2.963 -35.042 23.922 -FPT HA1 H H 0 0.196 -35.199 23.735 -FPT HA2 H H 0 0.885 -34.905 25.139 -FPT HB1 H H 0 -1.285 -34.988 25.702 -FPT HB2 H H 0 -0.813 -36.463 26.042 -FPT HB3 H H 0 -1.589 -36.170 24.690 +FPT C1 C1 C CR6 0 2.983 0.797 -0.623 +FPT N2 N2 N N20 0 4.187 0.469 -1.113 +FPT C3 C3 C CR16 0 4.320 -0.694 -1.741 +FPT C4 C4 C CR6 0 3.281 -1.615 -1.881 +FPT C5 C5 C CR16 0 2.047 -1.282 -1.339 +FPT C6 C6 C CR16 0 1.895 -0.078 -0.685 +FPT C7 C7 C CSP 0 3.497 -2.861 -2.564 +FPT N7 N7 N NSP 0 3.668 -3.853 -3.106 +FPT N8 N8 N NH1 0 2.963 2.046 0.044 +FPT C9 C9 C C 0 1.950 2.902 0.485 +FPT S9 S9 S S1 0 2.364 4.005 1.694 +FPT N10 N10 N NH1 0 0.769 2.889 -0.163 +FPT C11 C11 C CH2 0 -0.450 3.586 0.238 +FPT C12 C12 C CH2 0 -1.250 2.880 1.326 +FPT C13 C13 C CR6 0 -1.270 1.371 1.268 +FPT N14 N14 N N20 0 -0.555 0.732 2.207 +FPT C15 C15 C CR16 0 -0.547 -0.608 2.198 +FPT C16 C16 C CR16 0 -1.233 -1.382 1.282 +FPT C17 C17 C CR6 0 -1.984 -0.730 0.303 +FPT C18 C18 C CR6 0 -1.992 0.663 0.313 +FPT O17 O17 O O 0 -2.731 -1.299 -0.696 +FPT CA CA C CH2 0 -2.944 -2.684 -1.027 +FPT CB CB C CH3 0 -4.283 -3.085 -0.494 +FPT F18 F18 F F 0 -2.712 1.322 -0.625 +FPT H3 H3 H H 0 5.161 -0.904 -2.103 +FPT H5 H5 H H 0 1.314 -1.874 -1.408 +FPT H6 H6 H H 0 1.063 0.165 -0.318 +FPT HN8 HN8 H H 0 3.767 2.363 0.221 +FPT H10 H10 H H 0 0.744 2.463 -0.922 +FPT H111 H111 H H 0 -1.019 3.686 -0.548 +FPT H112 H112 H H 0 -0.221 4.483 0.547 +FPT H121 H121 H H 0 -2.178 3.201 1.279 +FPT H122 H122 H H 0 -0.890 3.157 2.199 +FPT H15 H15 H H 0 -0.038 -1.051 2.863 +FPT H16 H16 H H 0 -1.196 -2.324 1.316 +FPT HA1 HA1 H H 0 -2.243 -3.242 -0.633 +FPT HA2 HA2 H H 0 -2.921 -2.801 -1.998 +FPT HB1 HB1 H H 0 -4.434 -4.028 -0.672 +FPT HB2 HB2 H H 0 -4.975 -2.561 -0.928 +FPT HB3 HB3 H H 0 -4.312 -2.928 0.464 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FPT C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NCH){1|C<3>,2|H<1>} +FPT N2 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<2>,1|C<3>,1|H<1>} +FPT C3 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +FPT C4 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN){1|C<3>,1|H<1>} +FPT C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>} +FPT C6 C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(H){1|C<2>,1|C<3>} +FPT C7 C(C[6a]C[6a]2)(N) +FPT N7 N(CC[6a]) +FPT N8 N(C[6a]C[6a]N[6a])(CNS)(H) +FPT C9 C(NC[6a]H)(NCH)(S) +FPT S9 S(CNN) +FPT N10 N(CCHH)(CNS)(H) +FPT C11 C(CC[6a]HH)(NCH)(H)2 +FPT C12 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +FPT C13 C[6a](C[6a]C[6a]F)(N[6a]C[6a])(CCHH){1|C<3>,1|H<1>,1|O<2>} +FPT N14 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,1|F<1>,1|H<1>} +FPT C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|O<2>} +FPT C16 C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H){1|C<3>,1|F<1>} +FPT C17 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(OC){1|C<4>,1|H<1>,1|N<2>} +FPT C18 C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(F){1|C<3>,1|H<1>} +FPT O17 O(C[6a]C[6a]2)(CCHH) +FPT CA C(OC[6a])(CH3)(H)2 +FPT CB C(CHHO)(H)3 +FPT F18 F(C[6a]C[6a]2) +FPT H3 H(C[6a]C[6a]N[6a]) +FPT H5 H(C[6a]C[6a]2) +FPT H6 H(C[6a]C[6a]2) +FPT HN8 H(NC[6a]C) +FPT H10 H(NCC) +FPT H111 H(CCHN) +FPT H112 H(CCHN) +FPT H121 H(CC[6a]CH) +FPT H122 H(CC[6a]CH) +FPT H15 H(C[6a]C[6a]N[6a]) +FPT H16 H(C[6a]C[6a]2) +FPT HA1 H(CCHO) +FPT HA2 H(CCHO) +FPT HB1 H(CCHH) +FPT HB2 H(CCHH) +FPT HB3 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FPT C1 N2 DOUBLE y 1.337 0.0100 1.337 0.0100 -FPT C1 C6 SINGLE y 1.393 0.0105 1.393 0.0105 -FPT C1 N8 SINGLE n 1.405 0.0100 1.405 0.0100 -FPT N2 C3 SINGLE y 1.333 0.0100 1.333 0.0100 -FPT C3 C4 DOUBLE y 1.395 0.0100 1.395 0.0100 -FPT C4 C5 SINGLE y 1.399 0.0124 1.399 0.0124 -FPT C4 C7 SINGLE n 1.440 0.0102 1.440 0.0102 -FPT C5 C6 DOUBLE y 1.381 0.0100 1.381 0.0100 -FPT C7 N7 TRIPLE n 1.149 0.0200 1.149 0.0200 -FPT N8 C9 SINGLE n 1.342 0.0100 1.342 0.0100 -FPT C9 S9 DOUBLE n 1.682 0.0143 1.682 0.0143 -FPT C9 N10 SINGLE n 1.336 0.0100 1.336 0.0100 -FPT N10 C11 SINGLE n 1.456 0.0100 1.456 0.0100 -FPT C11 C12 SINGLE n 1.521 0.0100 1.521 0.0100 -FPT C12 C13 SINGLE n 1.504 0.0100 1.504 0.0100 -FPT C13 N14 DOUBLE y 1.339 0.0111 1.339 0.0111 -FPT C13 C18 SINGLE y 1.369 0.0200 1.369 0.0200 -FPT N14 C15 SINGLE y 1.342 0.0112 1.342 0.0112 -FPT C15 C16 DOUBLE y 1.382 0.0143 1.382 0.0143 -FPT C16 C17 SINGLE y 1.389 0.0100 1.389 0.0100 -FPT C17 C18 DOUBLE y 1.389 0.0100 1.389 0.0100 -FPT C17 O17 SINGLE n 1.368 0.0103 1.368 0.0103 -FPT C18 F18 SINGLE n 1.348 0.0100 1.348 0.0100 -FPT O17 CA SINGLE n 1.432 0.0104 1.432 0.0104 -FPT CA CB SINGLE n 1.498 0.0164 1.498 0.0164 -FPT C3 H3 SINGLE n 1.082 0.0130 0.939 0.0164 -FPT C5 H5 SINGLE n 1.082 0.0130 0.945 0.0100 -FPT C6 H6 SINGLE n 1.082 0.0130 0.945 0.0200 -FPT N8 HN8 SINGLE n 1.016 0.0100 0.863 0.0200 -FPT N10 H10 SINGLE n 1.016 0.0100 0.857 0.0200 -FPT C11 H111 SINGLE n 1.089 0.0100 0.977 0.0160 -FPT C11 H112 SINGLE n 1.089 0.0100 0.977 0.0160 -FPT C12 H121 SINGLE n 1.089 0.0100 0.982 0.0148 -FPT C12 H122 SINGLE n 1.089 0.0100 0.982 0.0148 -FPT C15 H15 SINGLE n 1.082 0.0130 0.941 0.0200 -FPT C16 H16 SINGLE n 1.082 0.0130 0.939 0.0133 -FPT CA HA1 SINGLE n 1.089 0.0100 0.979 0.0127 -FPT CA HA2 SINGLE n 1.089 0.0100 0.979 0.0127 -FPT CB HB1 SINGLE n 1.089 0.0100 0.971 0.0156 -FPT CB HB2 SINGLE n 1.089 0.0100 0.971 0.0156 -FPT CB HB3 SINGLE n 1.089 0.0100 0.971 0.0156 +FPT C1 N2 DOUBLE y 1.336 0.0112 1.336 0.0112 +FPT C1 C6 SINGLE y 1.392 0.0109 1.392 0.0109 +FPT C1 N8 SINGLE n 1.406 0.0121 1.406 0.0121 +FPT N2 C3 SINGLE y 1.329 0.0100 1.329 0.0100 +FPT C3 C4 DOUBLE y 1.398 0.0100 1.398 0.0100 +FPT C4 C5 SINGLE y 1.390 0.0100 1.390 0.0100 +FPT C4 C7 SINGLE n 1.438 0.0100 1.438 0.0100 +FPT C5 C6 DOUBLE y 1.378 0.0100 1.378 0.0100 +FPT C7 N7 TRIPLE n 1.143 0.0104 1.143 0.0104 +FPT N8 C9 SINGLE n 1.365 0.0200 1.365 0.0200 +FPT C9 S9 DOUBLE n 1.674 0.0190 1.674 0.0190 +FPT C9 N10 SINGLE n 1.332 0.0132 1.332 0.0132 +FPT N10 C11 SINGLE n 1.456 0.0100 1.456 0.0100 +FPT C11 C12 SINGLE n 1.518 0.0136 1.518 0.0136 +FPT C12 C13 SINGLE n 1.506 0.0114 1.506 0.0114 +FPT C13 N14 DOUBLE y 1.341 0.0100 1.341 0.0100 +FPT C13 C18 SINGLE y 1.386 0.0125 1.386 0.0125 +FPT N14 C15 SINGLE y 1.342 0.0109 1.342 0.0109 +FPT C15 C16 DOUBLE y 1.385 0.0113 1.385 0.0113 +FPT C16 C17 SINGLE y 1.390 0.0117 1.390 0.0117 +FPT C17 C18 DOUBLE y 1.390 0.0115 1.390 0.0115 +FPT C17 O17 SINGLE n 1.365 0.0100 1.365 0.0100 +FPT C18 F18 SINGLE n 1.353 0.0100 1.353 0.0100 +FPT O17 CA SINGLE n 1.430 0.0154 1.430 0.0154 +FPT CA CB SINGLE n 1.496 0.0200 1.496 0.0200 +FPT C3 H3 SINGLE n 1.085 0.0150 0.939 0.0135 +FPT C5 H5 SINGLE n 1.085 0.0150 0.945 0.0100 +FPT C6 H6 SINGLE n 1.085 0.0150 0.942 0.0200 +FPT N8 HN8 SINGLE n 1.013 0.0120 0.879 0.0200 +FPT N10 H10 SINGLE n 1.013 0.0120 0.874 0.0200 +FPT C11 H111 SINGLE n 1.092 0.0100 0.976 0.0137 +FPT C11 H112 SINGLE n 1.092 0.0100 0.976 0.0137 +FPT C12 H121 SINGLE n 1.092 0.0100 0.983 0.0130 +FPT C12 H122 SINGLE n 1.092 0.0100 0.983 0.0130 +FPT C15 H15 SINGLE n 1.085 0.0150 0.947 0.0197 +FPT C16 H16 SINGLE n 1.085 0.0150 0.944 0.0127 +FPT CA HA1 SINGLE n 1.092 0.0100 0.979 0.0131 +FPT CA HA2 SINGLE n 1.092 0.0100 0.979 0.0131 +FPT CB HB1 SINGLE n 1.092 0.0100 0.971 0.0156 +FPT CB HB2 SINGLE n 1.092 0.0100 0.971 0.0156 +FPT CB HB3 SINGLE n 1.092 0.0100 0.971 0.0156 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -119,73 +165,74 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FPT N2 C1 C6 122.788 1.50 -FPT N2 C1 N8 116.779 3.00 -FPT C6 C1 N8 120.434 3.00 -FPT C1 N2 C3 117.605 1.50 -FPT N2 C3 C4 123.231 1.50 -FPT N2 C3 H3 118.206 1.50 -FPT C4 C3 H3 118.563 1.50 -FPT C3 C4 C5 117.851 1.50 -FPT C3 C4 C7 119.375 3.00 -FPT C5 C4 C7 122.774 1.50 -FPT C4 C5 C6 119.974 1.50 -FPT C4 C5 H5 119.985 1.50 -FPT C6 C5 H5 120.040 1.50 -FPT C1 C6 C5 118.551 1.50 -FPT C1 C6 H6 120.758 1.50 -FPT C5 C6 H6 120.691 1.50 -FPT C4 C7 N7 177.968 1.50 -FPT C1 N8 C9 131.504 1.50 -FPT C1 N8 HN8 113.922 1.50 -FPT C9 N8 HN8 114.574 1.80 -FPT N8 C9 S9 122.550 3.00 -FPT N8 C9 N10 114.669 1.72 -FPT S9 C9 N10 122.782 1.50 -FPT C9 N10 C11 124.398 1.50 -FPT C9 N10 H10 116.427 2.53 -FPT C11 N10 H10 117.280 3.00 -FPT N10 C11 C12 112.958 1.50 -FPT N10 C11 H111 109.176 1.50 -FPT N10 C11 H112 109.176 1.50 -FPT C12 C11 H111 109.260 1.50 -FPT C12 C11 H112 109.260 1.50 -FPT H111 C11 H112 108.162 1.50 -FPT C11 C12 C13 112.549 1.80 -FPT C11 C12 H121 108.867 1.50 -FPT C11 C12 H122 108.867 1.50 -FPT C13 C12 H121 108.900 1.50 -FPT C13 C12 H122 108.900 1.50 -FPT H121 C12 H122 107.872 1.50 -FPT C12 C13 N14 116.625 1.50 -FPT C12 C13 C18 122.386 1.75 -FPT N14 C13 C18 120.990 1.50 -FPT C13 N14 C15 118.066 1.50 -FPT N14 C15 C16 124.257 1.50 -FPT N14 C15 H15 117.824 1.50 -FPT C16 C15 H15 117.918 1.50 -FPT C15 C16 C17 118.326 1.50 -FPT C15 C16 H16 121.232 1.50 -FPT C17 C16 H16 120.442 1.50 -FPT C16 C17 C18 118.416 1.50 -FPT C16 C17 O17 121.575 3.00 -FPT C18 C17 O17 120.008 2.86 -FPT C13 C18 C17 119.946 1.50 -FPT C13 C18 F18 120.221 1.65 -FPT C17 C18 F18 119.833 1.50 -FPT C17 O17 CA 117.464 1.77 -FPT O17 CA CB 107.613 1.50 -FPT O17 CA HA1 110.040 1.50 -FPT O17 CA HA2 110.040 1.50 -FPT CB CA HA1 110.271 1.50 -FPT CB CA HA2 110.271 1.50 -FPT HA1 CA HA2 108.599 1.50 -FPT CA CB HB1 109.553 1.50 -FPT CA CB HB2 109.553 1.50 -FPT CA CB HB3 109.553 1.50 -FPT HB1 CB HB2 109.410 1.50 -FPT HB1 CB HB3 109.410 1.50 -FPT HB2 CB HB3 109.410 1.50 +FPT N2 C1 C6 122.297 1.50 +FPT N2 C1 N8 116.677 3.00 +FPT C6 C1 N8 121.026 3.00 +FPT C1 N2 C3 117.397 2.11 +FPT N2 C3 C4 123.943 1.50 +FPT N2 C3 H3 117.616 1.50 +FPT C4 C3 H3 118.441 1.50 +FPT C3 C4 C5 118.599 1.50 +FPT C3 C4 C7 120.039 1.50 +FPT C5 C4 C7 121.362 1.50 +FPT C4 C5 C6 119.676 1.50 +FPT C4 C5 H5 120.622 1.50 +FPT C6 C5 H5 119.702 1.50 +FPT C1 C6 C5 118.087 1.50 +FPT C1 C6 H6 120.971 1.50 +FPT C5 C6 H6 120.942 1.50 +FPT C4 C7 N7 180.000 3.00 +FPT C1 N8 C9 131.384 1.50 +FPT C1 N8 HN8 114.019 1.50 +FPT C9 N8 HN8 114.597 3.00 +FPT N8 C9 S9 123.331 3.00 +FPT N8 C9 N10 113.337 3.00 +FPT S9 C9 N10 123.331 3.00 +FPT C9 N10 C11 123.995 1.77 +FPT C9 N10 H10 117.290 1.72 +FPT C11 N10 H10 118.715 1.69 +FPT N10 C11 C12 112.391 2.12 +FPT N10 C11 H111 109.167 1.50 +FPT N10 C11 H112 109.167 1.50 +FPT C12 C11 H111 109.292 1.50 +FPT C12 C11 H112 109.292 1.50 +FPT H111 C11 H112 108.141 1.50 +FPT C11 C12 C13 112.431 3.00 +FPT C11 C12 H121 108.734 1.50 +FPT C11 C12 H122 108.734 1.50 +FPT C13 C12 H121 108.956 1.50 +FPT C13 C12 H122 108.956 1.50 +FPT H121 C12 H122 107.895 1.50 +FPT C12 C13 N14 117.198 2.16 +FPT C12 C13 C18 122.792 3.00 +FPT N14 C13 C18 120.010 2.91 +FPT C13 N14 C15 118.329 1.50 +FPT N14 C15 C16 124.642 1.50 +FPT N14 C15 H15 117.567 1.50 +FPT C16 C15 H15 117.791 1.50 +FPT C15 C16 C17 118.595 1.50 +FPT C15 C16 H16 121.049 1.50 +FPT C17 C16 H16 120.355 1.50 +FPT C16 C17 C18 118.637 1.50 +FPT C16 C17 O17 120.929 3.00 +FPT C18 C17 O17 120.434 3.00 +FPT C13 C18 C17 119.786 1.50 +FPT C13 C18 F18 120.615 1.98 +FPT C17 C18 F18 119.599 1.50 +FPT C17 O17 CA 117.354 3.00 +FPT O17 CA CB 107.879 3.00 +FPT O17 CA HA1 110.008 1.50 +FPT O17 CA HA2 110.008 1.50 +FPT CB CA HA1 110.187 1.50 +FPT CB CA HA2 110.187 1.50 +FPT HA1 CA HA2 108.501 1.50 +FPT CA CB HB1 109.543 1.50 +FPT CA CB HB2 109.543 1.50 +FPT CA CB HB3 109.543 1.50 +FPT HB1 CB HB2 109.425 1.50 +FPT HB1 CB HB3 109.425 1.50 +FPT HB2 CB HB3 109.425 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -196,82 +243,106 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FPT const_18 N8 C1 N2 C3 180.000 10.0 2 -FPT const_35 N8 C1 C6 C5 180.000 10.0 2 -FPT sp2_sp2_3 N2 C1 N8 C9 0.000 5.0 2 -FPT sp2_sp3_2 C9 N10 C11 C12 120.000 10.0 6 -FPT sp3_sp3_1 N10 C11 C12 C13 180.000 10.0 3 -FPT sp2_sp3_8 N14 C13 C12 C11 -90.000 10.0 6 -FPT const_sp2_sp2_2 C12 C13 N14 C15 180.000 5.0 2 -FPT const_40 C12 C13 C18 F18 0.000 10.0 2 -FPT const_sp2_sp2_3 C16 C15 N14 C13 0.000 5.0 2 -FPT const_sp2_sp2_5 N14 C15 C16 C17 0.000 5.0 2 -FPT const_10 C15 C16 C17 O17 180.000 10.0 2 -FPT const_16 O17 C17 C18 F18 0.000 10.0 2 -FPT sp2_sp2_13 C16 C17 O17 CA 180.000 5.0 2 -FPT const_19 C4 C3 N2 C1 0.000 10.0 2 -FPT sp3_sp3_10 CB CA O17 C17 180.000 10.0 3 -FPT sp3_sp3_13 O17 CA CB HB1 180.000 10.0 3 -FPT const_22 N2 C3 C4 C7 180.000 10.0 2 -FPT const_27 C7 C4 C5 C6 180.000 10.0 2 -FPT other_tor_1 N7 C7 C4 C3 90.000 10.0 1 -FPT const_29 C4 C5 C6 C1 0.000 10.0 2 -FPT sp2_sp2_7 S9 C9 N8 C1 0.000 5.0 2 -FPT sp2_sp2_9 N8 C9 N10 C11 180.000 5.0 2 +FPT const_0 N8 C1 N2 C3 180.000 0.0 1 +FPT const_1 N8 C1 C6 C5 180.000 0.0 1 +FPT sp2_sp2_1 N2 C1 N8 C9 0.000 5.0 2 +FPT sp2_sp3_1 C9 N10 C11 C12 120.000 20.0 6 +FPT sp3_sp3_1 N10 C11 C12 C13 180.000 10.0 3 +FPT sp2_sp3_2 N14 C13 C12 C11 -90.000 20.0 6 +FPT const_2 C12 C13 N14 C15 180.000 0.0 1 +FPT const_3 C12 C13 C18 F18 0.000 0.0 1 +FPT const_4 C16 C15 N14 C13 0.000 0.0 1 +FPT const_5 N14 C15 C16 C17 0.000 0.0 1 +FPT const_6 C15 C16 C17 O17 180.000 0.0 1 +FPT const_7 O17 C17 C18 F18 0.000 0.0 1 +FPT sp2_sp2_2 C16 C17 O17 CA 180.000 5.0 2 +FPT const_8 C4 C3 N2 C1 0.000 0.0 1 +FPT sp2_sp3_3 CB CA O17 C17 180.000 20.0 3 +FPT sp3_sp3_2 O17 CA CB HB1 180.000 10.0 3 +FPT const_9 N2 C3 C4 C7 180.000 0.0 1 +FPT const_10 C7 C4 C5 C6 180.000 0.0 1 +FPT const_11 C4 C5 C6 C1 0.000 0.0 1 +FPT sp2_sp2_3 S9 C9 N8 C1 0.000 5.0 2 +FPT sp2_sp2_4 N8 C9 N10 C11 180.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FPT plan-1 C1 0.020 -FPT plan-1 C3 0.020 -FPT plan-1 C4 0.020 -FPT plan-1 C5 0.020 -FPT plan-1 C6 0.020 -FPT plan-1 C7 0.020 -FPT plan-1 H3 0.020 -FPT plan-1 H5 0.020 -FPT plan-1 H6 0.020 -FPT plan-1 N2 0.020 -FPT plan-1 N8 0.020 -FPT plan-2 C12 0.020 -FPT plan-2 C13 0.020 -FPT plan-2 C15 0.020 -FPT plan-2 C16 0.020 -FPT plan-2 C17 0.020 -FPT plan-2 C18 0.020 -FPT plan-2 F18 0.020 -FPT plan-2 H15 0.020 -FPT plan-2 H16 0.020 -FPT plan-2 N14 0.020 -FPT plan-2 O17 0.020 -FPT plan-3 C1 0.020 -FPT plan-3 C9 0.020 -FPT plan-3 HN8 0.020 -FPT plan-3 N8 0.020 -FPT plan-4 C9 0.020 -FPT plan-4 N10 0.020 -FPT plan-4 N8 0.020 -FPT plan-4 S9 0.020 +FPT plan-1 C1 0.020 +FPT plan-1 C3 0.020 +FPT plan-1 C4 0.020 +FPT plan-1 C5 0.020 +FPT plan-1 C6 0.020 +FPT plan-1 C7 0.020 +FPT plan-1 H3 0.020 +FPT plan-1 H5 0.020 +FPT plan-1 H6 0.020 +FPT plan-1 N2 0.020 +FPT plan-1 N8 0.020 +FPT plan-2 C12 0.020 +FPT plan-2 C13 0.020 +FPT plan-2 C15 0.020 +FPT plan-2 C16 0.020 +FPT plan-2 C17 0.020 +FPT plan-2 C18 0.020 +FPT plan-2 F18 0.020 +FPT plan-2 H15 0.020 +FPT plan-2 H16 0.020 +FPT plan-2 N14 0.020 +FPT plan-2 O17 0.020 +FPT plan-3 C1 0.020 +FPT plan-3 C9 0.020 +FPT plan-3 HN8 0.020 +FPT plan-3 N8 0.020 +FPT plan-4 C9 0.020 +FPT plan-4 N10 0.020 +FPT plan-4 N8 0.020 +FPT plan-4 S9 0.020 +FPT plan-5 C11 0.020 +FPT plan-5 C9 0.020 +FPT plan-5 H10 0.020 +FPT plan-5 N10 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FPT ring-1 C1 YES +FPT ring-1 N2 YES +FPT ring-1 C3 YES +FPT ring-1 C4 YES +FPT ring-1 C5 YES +FPT ring-1 C6 YES +FPT ring-2 C13 YES +FPT ring-2 N14 YES +FPT ring-2 C15 YES +FPT ring-2 C16 YES +FPT ring-2 C17 YES +FPT ring-2 C18 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -FPT SMILES ACDLabs 10.04 S=C(Nc1ncc(C#N)cc1)NCCc2nccc(OCC)c2F -FPT SMILES_CANONICAL CACTVS 3.341 CCOc1ccnc(CCNC(=S)Nc2ccc(cn2)C#N)c1F -FPT SMILES CACTVS 3.341 CCOc1ccnc(CCNC(=S)Nc2ccc(cn2)C#N)c1F -FPT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOc1ccnc(c1F)CCNC(=S)Nc2ccc(cn2)C#N -FPT SMILES "OpenEye OEToolkits" 1.5.0 CCOc1ccnc(c1F)CCNC(=S)Nc2ccc(cn2)C#N -FPT InChI InChI 1.03 InChI=1S/C16H16FN5OS/c1-2-23-13-6-8-19-12(15(13)17)5-7-20-16(24)22-14-4-3-11(9-18)10-21-14/h3-4,6,8,10H,2,5,7H2,1H3,(H2,20,21,22,24) -FPT InChIKey InChI 1.03 PQSCCWFMTRVFDA-UHFFFAOYSA-N +FPT SMILES ACDLabs 10.04 "S=C(Nc1ncc(C#N)cc1)NCCc2nccc(OCC)c2F" +FPT SMILES_CANONICAL CACTVS 3.341 "CCOc1ccnc(CCNC(=S)Nc2ccc(cn2)C#N)c1F" +FPT SMILES CACTVS 3.341 "CCOc1ccnc(CCNC(=S)Nc2ccc(cn2)C#N)c1F" +FPT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCOc1ccnc(c1F)CCNC(=S)Nc2ccc(cn2)C#N" +FPT SMILES "OpenEye OEToolkits" 1.5.0 "CCOc1ccnc(c1F)CCNC(=S)Nc2ccc(cn2)C#N" +FPT InChI InChI 1.03 "InChI=1S/C16H16FN5OS/c1-2-23-13-6-8-19-12(15(13)17)5-7-20-16(24)22-14-4-3-11(9-18)10-21-14/h3-4,6,8,10H,2,5,7H2,1H3,(H2,20,21,22,24)" +FPT InChIKey InChI 1.03 PQSCCWFMTRVFDA-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FPT acedrg 243 "dictionary generator" -FPT acedrg_database 11 "data source" -FPT rdkit 2017.03.2 "Chemoinformatics tool" -FPT refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FPT acedrg 326 "dictionary generator" +FPT acedrg_database 12 "data source" +FPT rdkit 2023.03.3 "Chemoinformatics tool" +FPT servalcat 0.4.120 'optimization tool' diff --git a/f/FRG.cif b/f/FRG.cif index c0ff03400..ec5ebf2c4 100644 --- a/f/FRG.cif +++ b/f/FRG.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,159 +7,230 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FRG FRG "2-[3-METHYL-4-(N-METHYL-GUANIDINO)-BUTYRYLAMINO]-3-(4-PHENYLETHYNYL-PHENYL)-PROPIONIC ACID METHYL ESTER" NON-POLYMER 64 33 . -# +FRG FRG "2-[3-METHYL-4-(N-METHYL-GUANIDINO)-BUTYRYLAMINO]-3-(4-PHENYLETHYNYL-PHENYL)-PROPIONIC ACID METHYL ESTER" NON-POLYMER 64 33 . + data_comp_FRG -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FRG N33 N NH2 1 2.289 -17.961 27.435 -FRG C31 C C 0 2.760 -17.206 28.445 -FRG N32 N NH2 0 4.010 -16.799 28.426 -FRG N29 N NR6 0 1.971 -16.967 29.534 -FRG C30 C CH2 0 2.065 -15.762 30.376 -FRG C28 C CH2 0 0.991 -17.928 30.070 -FRG C27 C CH2 0 1.374 -18.351 31.475 -FRG C26 C CH2 0 1.559 -17.158 32.395 -FRG C24 C CH1 0 2.505 -16.104 31.791 -FRG C23 C CH2 0 2.590 -14.836 32.662 -FRG C22 C C 0 3.122 -15.066 34.063 -FRG O25 O O 0 4.293 -15.394 34.244 -FRG N21 N NH1 0 2.247 -14.898 35.066 -FRG C16 C CH1 0 2.572 -15.158 36.463 -FRG C17 C C 0 2.598 -16.652 36.738 -FRG O19 O O 0 1.632 -17.369 36.641 -FRG O18 O O2 0 3.811 -17.062 37.104 -FRG C20 C CH3 0 4.042 -18.492 37.191 -FRG C15 C CH2 0 1.569 -14.478 37.413 -FRG C12 C CR6 0 1.597 -12.971 37.357 -FRG C13 C CR16 0 0.511 -12.248 36.876 -FRG C14 C CR16 0 0.529 -10.875 36.828 -FRG C11 C CR16 0 2.709 -12.262 37.798 -FRG C10 C CR16 0 2.739 -10.877 37.754 -FRG C9 C CR6 0 1.646 -10.160 37.267 -FRG C8 C CSP 0 1.669 -8.724 37.218 -FRG C7 C CSP 0 1.646 -7.530 37.153 -FRG C4 C CR6 0 1.671 -6.094 37.113 -FRG C5 C CR16 0 0.569 -5.375 36.641 -FRG C6 C CR16 0 0.599 -3.990 36.604 -FRG C3 C CR16 0 2.797 -5.389 37.545 -FRG C2 C CR16 0 2.816 -4.003 37.504 -FRG C1 C CR16 0 1.719 -3.305 37.035 -FRG H33 H H 0 1.439 -18.175 27.384 -FRG H34 H H 0 2.842 -18.251 26.816 -FRG H321 H H 0 4.365 -16.354 29.095 -FRG H322 H H 0 4.504 -16.974 27.718 -FRG H301 H H 0 2.696 -15.122 29.985 -FRG H302 H H 0 1.188 -15.327 30.413 -FRG H281 H H 0 0.945 -18.726 29.499 -FRG H282 H H 0 0.101 -17.513 30.085 -FRG H271 H H 0 2.202 -18.862 31.441 -FRG H272 H H 0 0.681 -18.931 31.836 -FRG H261 H H 0 1.919 -17.464 33.242 -FRG H262 H H 0 0.697 -16.749 32.569 -FRG H24 H H 0 3.414 -16.498 31.746 -FRG H231 H H 0 1.701 -14.433 32.719 -FRG H232 H H 0 3.176 -14.190 32.218 -FRG H21 H H 0 1.438 -14.623 34.885 -FRG H16 H H 0 3.469 -14.786 36.648 -FRG H201 H H 0 3.833 -18.907 36.339 -FRG H202 H H 0 3.478 -18.869 37.884 -FRG H203 H H 0 4.973 -18.653 37.410 -FRG H151 H H 0 1.764 -14.762 38.331 -FRG H152 H H 0 0.667 -14.790 37.190 -FRG H13 H H 0 -0.254 -12.710 36.574 -FRG H14 H H 0 -0.219 -10.412 36.495 -FRG H11 H H 0 3.456 -12.733 38.130 -FRG H10 H H 0 3.503 -10.418 38.056 -FRG H5 H H 0 -0.198 -5.834 36.346 -FRG H6 H H 0 -0.150 -3.512 36.284 -FRG H3 H H 0 3.548 -5.857 37.866 -FRG H2 H H 0 3.581 -3.535 37.798 -FRG H1 H H 0 1.736 -2.362 37.009 +FRG N33 N33 N NH2 1 -2.718 -10.658 29.531 +FRG C31 C31 C C 0 -1.806 -10.965 30.460 +FRG N32 N32 N NH2 0 -0.875 -10.031 30.682 +FRG N29 N29 N NH0 0 -1.785 -12.230 31.110 +FRG C30 C30 C CH2 0 -1.087 -12.500 32.382 +FRG C28 C28 C CH2 0 -2.423 -13.450 30.558 +FRG C27 C27 C CH2 0 -1.394 -14.563 30.354 +FRG C26 C26 C CH2 0 -0.555 -14.832 31.598 +FRG C24 C24 C CH1 0 0.025 -13.543 32.219 +FRG C23 C23 C CH2 0 0.797 -13.800 33.530 +FRG C22 C22 C C 0 2.055 -14.643 33.416 +FRG O25 O25 O O 0 3.089 -14.115 32.979 +FRG N21 N21 N NH1 0 1.970 -15.936 33.800 +FRG C16 C16 C CH1 0 3.071 -16.890 33.905 +FRG C17 C17 C C 0 2.693 -18.250 33.339 +FRG O19 O19 O O 0 3.394 -18.861 32.580 +FRG O18 O18 O O 0 1.506 -18.669 33.785 +FRG C20 C20 C CH3 0 0.942 -19.944 33.382 +FRG C15 C15 C CH2 0 3.549 -17.037 35.364 +FRG C12 C12 C CR6 0 4.025 -15.751 36.002 +FRG C13 C13 C CR16 0 3.174 -14.982 36.791 +FRG C14 C14 C CR16 0 3.597 -13.812 37.369 +FRG C11 C11 C CR16 0 5.327 -15.295 35.817 +FRG C10 C10 C CR16 0 5.761 -14.118 36.396 +FRG C9 C9 C CR6 0 4.901 -13.359 37.185 +FRG C8 C8 C CSP 0 5.345 -12.132 37.785 +FRG C7 C7 C CSP 0 5.709 -11.096 38.256 +FRG C4 C4 C CR6 0 6.146 -9.838 38.796 +FRG C5 C5 C CR16 0 5.282 -9.055 39.556 +FRG C6 C6 C CR16 0 5.710 -7.844 40.069 +FRG C3 C3 C CR16 0 7.439 -9.379 38.562 +FRG C2 C2 C CR16 0 7.852 -8.166 39.082 +FRG C1 C1 C CR16 0 6.990 -7.403 39.832 +FRG H33 H33 H H 0 -2.630 -9.926 29.016 +FRG H34 H34 H H 0 -3.481 -11.113 29.428 +FRG H321 H321 H H 0 -0.925 -9.224 30.289 +FRG H322 H322 H H 0 -0.145 -10.170 31.178 +FRG H301 H301 H H 0 -1.732 -12.818 33.043 +FRG H302 H302 H H 0 -0.702 -11.675 32.730 +FRG H281 H281 H H 0 -2.848 -13.251 29.695 +FRG H282 H282 H H 0 -3.126 -13.764 31.173 +FRG H271 H271 H H 0 -0.801 -14.318 29.613 +FRG H272 H272 H H 0 -1.861 -15.386 30.098 +FRG H261 H261 H H 0 0.171 -15.430 31.361 +FRG H262 H262 H H 0 -1.106 -15.289 32.255 +FRG H24 H24 H H 0 0.679 -13.177 31.573 +FRG H231 H231 H H 0 0.189 -14.226 34.174 +FRG H232 H232 H H 0 1.056 -12.932 33.912 +FRG H21 H21 H H 0 1.184 -16.261 34.006 +FRG H16 H16 H H 0 3.831 -16.547 33.371 +FRG H201 H201 H H 0 0.806 -19.947 32.421 +FRG H202 H202 H H 0 0.091 -20.076 33.831 +FRG H203 H203 H H 0 1.552 -20.658 33.626 +FRG H151 H151 H H 0 4.277 -17.691 35.389 +FRG H152 H152 H H 0 2.813 -17.403 35.897 +FRG H13 H13 H H 0 2.286 -15.273 36.929 +FRG H14 H14 H H 0 2.999 -13.311 37.899 +FRG H11 H11 H H 0 5.923 -15.799 35.285 +FRG H10 H10 H H 0 6.647 -13.828 36.257 +FRG H5 H5 H H 0 4.402 -9.351 39.723 +FRG H6 H6 H H 0 5.119 -7.317 40.585 +FRG H3 H3 H H 0 8.036 -9.897 38.048 +FRG H2 H2 H H 0 8.732 -7.861 38.920 +FRG H1 H1 H H 0 7.277 -6.575 40.185 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FRG N33 N(CN[6]N)(H)2 +FRG C31 C(N[6]C[6]2)(NHH)2 +FRG N32 N(CN[6]N)(H)2 +FRG N29 N[6](C[6]C[6]HH)2(CNN){2|C<4>,3|H<1>} +FRG C30 C[6](C[6]C[6]CH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +FRG C28 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +FRG C27 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<3>,1|H<1>,2|C<4>} +FRG C26 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|N<3>,4|H<1>} +FRG C24 C[6](C[6]C[6]HH)(C[6]N[6]HH)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>} +FRG C23 C(C[6]C[6]2H)(CNO)(H)2 +FRG C22 C(CC[6]HH)(NCH)(O) +FRG O25 O(CCN) +FRG N21 N(CCCH)(CCO)(H) +FRG C16 C(CC[6a]HH)(COO)(NCH)(H) +FRG C17 C(CCHN)(OC)(O) +FRG O19 O(CCO) +FRG O18 O(CH3)(CCO) +FRG C20 C(OC)(H)3 +FRG C15 C(C[6a]C[6a]2)(CCHN)(H)2 +FRG C12 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +FRG C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +FRG C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +FRG C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +FRG C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +FRG C9 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +FRG C8 C(C[6a]C[6a]2)(CC[6a]) +FRG C7 C(C[6a]C[6a]2)(CC[6a]) +FRG C4 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +FRG C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +FRG C6 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +FRG C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +FRG C2 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +FRG C1 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +FRG H33 H(NCH) +FRG H34 H(NCH) +FRG H321 H(NCH) +FRG H322 H(NCH) +FRG H301 H(C[6]C[6]N[6]H) +FRG H302 H(C[6]C[6]N[6]H) +FRG H281 H(C[6]C[6]N[6]H) +FRG H282 H(C[6]C[6]N[6]H) +FRG H271 H(C[6]C[6]2H) +FRG H272 H(C[6]C[6]2H) +FRG H261 H(C[6]C[6]2H) +FRG H262 H(C[6]C[6]2H) +FRG H24 H(C[6]C[6]2C) +FRG H231 H(CC[6]CH) +FRG H232 H(CC[6]CH) +FRG H21 H(NCC) +FRG H16 H(CCCN) +FRG H201 H(CHHO) +FRG H202 H(CHHO) +FRG H203 H(CHHO) +FRG H151 H(CC[6a]CH) +FRG H152 H(CC[6a]CH) +FRG H13 H(C[6a]C[6a]2) +FRG H14 H(C[6a]C[6a]2) +FRG H11 H(C[6a]C[6a]2) +FRG H10 H(C[6a]C[6a]2) +FRG H5 H(C[6a]C[6a]2) +FRG H6 H(C[6a]C[6a]2) +FRG H3 H(C[6a]C[6a]2) +FRG H2 H(C[6a]C[6a]2) +FRG H1 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FRG N33 C31 DOUBLE n 1.329 0.0200 1.329 0.0200 -FRG C31 N32 SINGLE n 1.310 0.0100 1.310 0.0100 -FRG C31 N29 SINGLE n 1.333 0.0184 1.333 0.0184 -FRG N29 C30 SINGLE n 1.466 0.0100 1.466 0.0100 -FRG N29 C28 SINGLE n 1.467 0.0100 1.467 0.0100 -FRG C30 C24 SINGLE n 1.518 0.0100 1.518 0.0100 -FRG C28 C27 SINGLE n 1.515 0.0114 1.515 0.0114 -FRG C27 C26 SINGLE n 1.517 0.0103 1.517 0.0103 -FRG C26 C24 SINGLE n 1.537 0.0100 1.537 0.0100 -FRG C24 C23 SINGLE n 1.538 0.0117 1.538 0.0117 -FRG C23 C22 SINGLE n 1.510 0.0121 1.510 0.0121 -FRG C22 O25 DOUBLE n 1.229 0.0102 1.229 0.0102 -FRG C22 N21 SINGLE n 1.335 0.0100 1.335 0.0100 -FRG N21 C16 SINGLE n 1.455 0.0100 1.455 0.0100 -FRG C16 C17 SINGLE n 1.518 0.0100 1.518 0.0100 -FRG C16 C15 SINGLE n 1.538 0.0100 1.538 0.0100 -FRG C17 O19 DOUBLE n 1.203 0.0150 1.203 0.0150 -FRG C17 O18 SINGLE n 1.326 0.0123 1.326 0.0123 -FRG O18 C20 SINGLE n 1.447 0.0130 1.447 0.0130 -FRG C15 C12 SINGLE n 1.508 0.0100 1.508 0.0100 -FRG C12 C13 DOUBLE y 1.385 0.0110 1.385 0.0110 -FRG C12 C11 SINGLE y 1.385 0.0110 1.385 0.0110 -FRG C13 C14 SINGLE y 1.369 0.0100 1.369 0.0100 -FRG C14 C9 DOUBLE y 1.393 0.0105 1.393 0.0105 -FRG C11 C10 DOUBLE y 1.383 0.0100 1.383 0.0100 -FRG C10 C9 SINGLE y 1.393 0.0105 1.393 0.0105 -FRG C9 C8 SINGLE n 1.437 0.0100 1.437 0.0100 -FRG C8 C7 TRIPLE n 1.196 0.0181 1.196 0.0181 -FRG C7 C4 SINGLE n 1.437 0.0100 1.437 0.0100 -FRG C4 C5 DOUBLE y 1.393 0.0111 1.393 0.0111 -FRG C4 C3 SINGLE y 1.393 0.0111 1.393 0.0111 -FRG C5 C6 SINGLE y 1.383 0.0100 1.383 0.0100 -FRG C6 C1 DOUBLE y 1.376 0.0135 1.376 0.0135 -FRG C3 C2 DOUBLE y 1.383 0.0100 1.383 0.0100 -FRG C2 C1 SINGLE y 1.376 0.0135 1.376 0.0135 -FRG N33 H33 SINGLE n 1.016 0.0100 0.879 0.0200 -FRG N33 H34 SINGLE n 1.016 0.0100 0.879 0.0200 -FRG N32 H321 SINGLE n 1.016 0.0100 0.881 0.0200 -FRG N32 H322 SINGLE n 1.016 0.0100 0.881 0.0200 -FRG C30 H301 SINGLE n 1.089 0.0100 0.980 0.0103 -FRG C30 H302 SINGLE n 1.089 0.0100 0.980 0.0103 -FRG C28 H281 SINGLE n 1.089 0.0100 0.983 0.0130 -FRG C28 H282 SINGLE n 1.089 0.0100 0.983 0.0130 -FRG C27 H271 SINGLE n 1.089 0.0100 0.973 0.0100 -FRG C27 H272 SINGLE n 1.089 0.0100 0.973 0.0100 -FRG C26 H261 SINGLE n 1.089 0.0100 0.970 0.0100 -FRG C26 H262 SINGLE n 1.089 0.0100 0.970 0.0100 -FRG C24 H24 SINGLE n 1.089 0.0100 0.992 0.0136 -FRG C23 H231 SINGLE n 1.089 0.0100 0.979 0.0200 -FRG C23 H232 SINGLE n 1.089 0.0100 0.979 0.0200 -FRG N21 H21 SINGLE n 1.016 0.0100 0.873 0.0200 -FRG C16 H16 SINGLE n 1.089 0.0100 0.988 0.0135 -FRG C20 H201 SINGLE n 1.089 0.0100 0.970 0.0175 -FRG C20 H202 SINGLE n 1.089 0.0100 0.970 0.0175 -FRG C20 H203 SINGLE n 1.089 0.0100 0.970 0.0175 -FRG C15 H151 SINGLE n 1.089 0.0100 0.980 0.0164 -FRG C15 H152 SINGLE n 1.089 0.0100 0.980 0.0164 -FRG C13 H13 SINGLE n 1.082 0.0130 0.943 0.0173 -FRG C14 H14 SINGLE n 1.082 0.0130 0.941 0.0168 -FRG C11 H11 SINGLE n 1.082 0.0130 0.943 0.0173 -FRG C10 H10 SINGLE n 1.082 0.0130 0.941 0.0168 -FRG C5 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -FRG C6 H6 SINGLE n 1.082 0.0130 0.944 0.0150 -FRG C3 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -FRG C2 H2 SINGLE n 1.082 0.0130 0.944 0.0150 -FRG C1 H1 SINGLE n 1.082 0.0130 0.944 0.0161 +FRG N33 C31 DOUBLE n 1.329 0.0100 1.329 0.0100 +FRG C31 N32 SINGLE n 1.329 0.0100 1.329 0.0100 +FRG C31 N29 SINGLE n 1.348 0.0200 1.348 0.0200 +FRG N29 C30 SINGLE n 1.461 0.0100 1.461 0.0100 +FRG N29 C28 SINGLE n 1.469 0.0100 1.469 0.0100 +FRG C30 C24 SINGLE n 1.523 0.0100 1.523 0.0100 +FRG C28 C27 SINGLE n 1.512 0.0200 1.512 0.0200 +FRG C27 C26 SINGLE n 1.517 0.0136 1.517 0.0136 +FRG C26 C24 SINGLE n 1.531 0.0122 1.531 0.0122 +FRG C24 C23 SINGLE n 1.536 0.0101 1.536 0.0101 +FRG C23 C22 SINGLE n 1.513 0.0100 1.513 0.0100 +FRG C22 O25 DOUBLE n 1.234 0.0183 1.234 0.0183 +FRG C22 N21 SINGLE n 1.339 0.0116 1.339 0.0116 +FRG N21 C16 SINGLE n 1.454 0.0100 1.454 0.0100 +FRG C16 C17 SINGLE n 1.517 0.0114 1.517 0.0114 +FRG C16 C15 SINGLE n 1.539 0.0100 1.539 0.0100 +FRG C17 O19 DOUBLE n 1.198 0.0100 1.198 0.0100 +FRG C17 O18 SINGLE n 1.330 0.0100 1.330 0.0100 +FRG O18 C20 SINGLE n 1.447 0.0133 1.447 0.0133 +FRG C15 C12 SINGLE n 1.509 0.0100 1.509 0.0100 +FRG C12 C13 DOUBLE y 1.390 0.0116 1.390 0.0116 +FRG C12 C11 SINGLE y 1.390 0.0116 1.390 0.0116 +FRG C13 C14 SINGLE y 1.372 0.0100 1.372 0.0100 +FRG C14 C9 DOUBLE y 1.393 0.0121 1.393 0.0121 +FRG C11 C10 DOUBLE y 1.382 0.0100 1.382 0.0100 +FRG C10 C9 SINGLE y 1.393 0.0121 1.393 0.0121 +FRG C9 C8 SINGLE n 1.436 0.0111 1.436 0.0111 +FRG C8 C7 TRIPLE n 1.196 0.0158 1.196 0.0158 +FRG C7 C4 SINGLE n 1.436 0.0111 1.436 0.0111 +FRG C4 C5 DOUBLE y 1.392 0.0124 1.392 0.0124 +FRG C4 C3 SINGLE y 1.392 0.0124 1.392 0.0124 +FRG C5 C6 SINGLE y 1.383 0.0124 1.383 0.0124 +FRG C6 C1 DOUBLE y 1.375 0.0170 1.375 0.0170 +FRG C3 C2 DOUBLE y 1.383 0.0124 1.383 0.0124 +FRG C2 C1 SINGLE y 1.375 0.0170 1.375 0.0170 +FRG N33 H33 SINGLE n 1.013 0.0120 0.897 0.0200 +FRG N33 H34 SINGLE n 1.013 0.0120 0.897 0.0200 +FRG N32 H321 SINGLE n 1.013 0.0120 0.897 0.0200 +FRG N32 H322 SINGLE n 1.013 0.0120 0.897 0.0200 +FRG C30 H301 SINGLE n 1.092 0.0100 0.976 0.0102 +FRG C30 H302 SINGLE n 1.092 0.0100 0.976 0.0102 +FRG C28 H281 SINGLE n 1.092 0.0100 0.984 0.0128 +FRG C28 H282 SINGLE n 1.092 0.0100 0.984 0.0128 +FRG C27 H271 SINGLE n 1.092 0.0100 0.980 0.0100 +FRG C27 H272 SINGLE n 1.092 0.0100 0.980 0.0100 +FRG C26 H261 SINGLE n 1.092 0.0100 0.970 0.0100 +FRG C26 H262 SINGLE n 1.092 0.0100 0.970 0.0100 +FRG C24 H24 SINGLE n 1.092 0.0100 0.990 0.0101 +FRG C23 H231 SINGLE n 1.092 0.0100 0.982 0.0139 +FRG C23 H232 SINGLE n 1.092 0.0100 0.982 0.0139 +FRG N21 H21 SINGLE n 1.013 0.0120 0.872 0.0200 +FRG C16 H16 SINGLE n 1.092 0.0100 0.990 0.0164 +FRG C20 H201 SINGLE n 1.092 0.0100 0.971 0.0163 +FRG C20 H202 SINGLE n 1.092 0.0100 0.971 0.0163 +FRG C20 H203 SINGLE n 1.092 0.0100 0.971 0.0163 +FRG C15 H151 SINGLE n 1.092 0.0100 0.979 0.0110 +FRG C15 H152 SINGLE n 1.092 0.0100 0.979 0.0110 +FRG C13 H13 SINGLE n 1.085 0.0150 0.944 0.0143 +FRG C14 H14 SINGLE n 1.085 0.0150 0.943 0.0163 +FRG C11 H11 SINGLE n 1.085 0.0150 0.944 0.0143 +FRG C10 H10 SINGLE n 1.085 0.0150 0.943 0.0163 +FRG C5 H5 SINGLE n 1.085 0.0150 0.943 0.0163 +FRG C6 H6 SINGLE n 1.085 0.0150 0.945 0.0183 +FRG C3 H3 SINGLE n 1.085 0.0150 0.943 0.0163 +FRG C2 H2 SINGLE n 1.085 0.0150 0.945 0.0183 +FRG C1 H1 SINGLE n 1.085 0.0150 0.944 0.0170 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -168,120 +238,121 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FRG C31 N33 H33 119.717 3.00 -FRG C31 N33 H34 119.717 3.00 -FRG H33 N33 H34 120.566 2.35 -FRG N33 C31 N32 121.772 1.50 -FRG N33 C31 N29 119.114 3.00 -FRG N32 C31 N29 119.114 3.00 -FRG C31 N32 H321 119.717 3.00 -FRG C31 N32 H322 119.717 3.00 -FRG H321 N32 H322 120.566 2.35 -FRG C31 N29 C30 123.361 1.50 -FRG C31 N29 C28 123.361 1.50 -FRG C30 N29 C28 113.277 1.50 -FRG N29 C30 C24 110.639 1.50 -FRG N29 C30 H301 109.531 1.50 -FRG N29 C30 H302 109.531 1.50 -FRG C24 C30 H301 109.290 1.50 -FRG C24 C30 H302 109.290 1.50 -FRG H301 C30 H302 107.931 1.50 -FRG N29 C28 C27 110.384 1.50 -FRG N29 C28 H281 109.588 1.50 -FRG N29 C28 H282 109.588 1.50 -FRG C27 C28 H281 109.566 1.50 -FRG C27 C28 H282 109.566 1.50 -FRG H281 C28 H282 108.159 1.50 -FRG C28 C27 C26 111.801 1.55 -FRG C28 C27 H271 109.380 1.50 -FRG C28 C27 H272 109.380 1.50 -FRG C26 C27 H271 109.500 1.50 -FRG C26 C27 H272 109.500 1.50 -FRG H271 C27 H272 108.022 1.50 -FRG C27 C26 C24 112.072 1.50 -FRG C27 C26 H261 109.433 1.50 -FRG C27 C26 H262 109.433 1.50 -FRG C24 C26 H261 109.162 1.50 -FRG C24 C26 H262 109.162 1.50 -FRG H261 C26 H262 107.919 1.50 -FRG C30 C24 C26 109.880 1.50 -FRG C30 C24 C23 111.213 1.50 -FRG C30 C24 H24 107.832 1.50 -FRG C26 C24 C23 111.176 1.53 -FRG C26 C24 H24 107.583 1.50 -FRG C23 C24 H24 107.131 1.50 -FRG C24 C23 C22 113.591 2.14 -FRG C24 C23 H231 108.906 1.50 -FRG C24 C23 H232 108.906 1.50 -FRG C22 C23 H231 108.385 1.50 -FRG C22 C23 H232 108.385 1.50 -FRG H231 C23 H232 107.652 1.50 -FRG C23 C22 O25 121.693 1.50 -FRG C23 C22 N21 115.465 1.50 -FRG O25 C22 N21 122.843 1.50 -FRG C22 N21 C16 122.132 1.76 -FRG C22 N21 H21 119.022 1.94 -FRG C16 N21 H21 118.846 2.22 -FRG N21 C16 C17 110.851 1.77 -FRG N21 C16 C15 111.246 1.50 -FRG N21 C16 H16 107.939 1.50 -FRG C17 C16 C15 109.961 1.71 -FRG C17 C16 H16 108.162 1.50 -FRG C15 C16 H16 108.204 1.50 -FRG C16 C17 O19 124.495 1.50 -FRG C16 C17 O18 111.442 1.59 -FRG O19 C17 O18 124.063 1.50 -FRG C17 O18 C20 116.120 1.50 -FRG O18 C20 H201 109.367 1.50 -FRG O18 C20 H202 109.367 1.50 -FRG O18 C20 H203 109.367 1.50 -FRG H201 C20 H202 109.532 1.53 -FRG H201 C20 H203 109.532 1.53 -FRG H202 C20 H203 109.532 1.53 -FRG C16 C15 C12 113.563 1.55 -FRG C16 C15 H151 108.745 1.50 -FRG C16 C15 H152 108.745 1.50 -FRG C12 C15 H151 108.862 1.50 -FRG C12 C15 H152 108.862 1.50 -FRG H151 C15 H152 107.782 1.50 -FRG C15 C12 C13 121.050 1.50 -FRG C15 C12 C11 121.050 1.50 -FRG C13 C12 C11 117.900 1.50 -FRG C12 C13 C14 121.084 1.50 -FRG C12 C13 H13 119.383 1.50 -FRG C14 C13 H13 119.533 1.50 -FRG C13 C14 C9 120.718 1.50 -FRG C13 C14 H14 119.590 1.50 -FRG C9 C14 H14 119.693 1.50 -FRG C12 C11 C10 121.084 1.50 -FRG C12 C11 H11 119.383 1.50 -FRG C10 C11 H11 119.533 1.50 -FRG C11 C10 C9 120.718 1.50 -FRG C11 C10 H10 119.590 1.50 -FRG C9 C10 H10 119.693 1.50 -FRG C14 C9 C10 118.497 1.50 -FRG C14 C9 C8 120.752 1.50 -FRG C10 C9 C8 120.752 1.50 -FRG C9 C8 C7 177.489 1.61 -FRG C8 C7 C4 177.489 1.61 -FRG C7 C4 C5 120.667 1.50 -FRG C7 C4 C3 120.667 1.50 -FRG C5 C4 C3 118.666 1.50 -FRG C4 C5 C6 120.307 1.50 -FRG C4 C5 H5 119.875 1.50 -FRG C6 C5 H5 119.818 1.50 -FRG C5 C6 C1 120.334 1.50 -FRG C5 C6 H6 119.787 1.50 -FRG C1 C6 H6 119.878 1.50 -FRG C4 C3 C2 120.307 1.50 -FRG C4 C3 H3 119.875 1.50 -FRG C2 C3 H3 119.818 1.50 -FRG C3 C2 C1 120.334 1.50 -FRG C3 C2 H2 119.787 1.50 -FRG C1 C2 H2 119.878 1.50 -FRG C6 C1 C2 120.052 1.50 -FRG C6 C1 H1 119.974 1.50 -FRG C2 C1 H1 119.974 1.50 +FRG C31 N33 H33 120.534 3.00 +FRG C31 N33 H34 120.534 3.00 +FRG H33 N33 H34 118.932 3.00 +FRG N33 C31 N32 117.802 1.50 +FRG N33 C31 N29 121.099 1.50 +FRG N32 C31 N29 121.099 1.50 +FRG C31 N32 H321 120.534 3.00 +FRG C31 N32 H322 120.534 3.00 +FRG H321 N32 H322 118.932 3.00 +FRG C31 N29 C30 122.961 3.00 +FRG C31 N29 C28 122.961 3.00 +FRG C30 N29 C28 114.078 1.60 +FRG N29 C30 C24 109.486 2.32 +FRG N29 C30 H301 109.503 1.50 +FRG N29 C30 H302 109.503 1.50 +FRG C24 C30 H301 109.285 1.50 +FRG C24 C30 H302 109.285 1.50 +FRG H301 C30 H302 107.940 1.50 +FRG N29 C28 C27 110.103 1.50 +FRG N29 C28 H281 109.650 1.50 +FRG N29 C28 H282 109.650 1.50 +FRG C27 C28 H281 109.570 1.50 +FRG C27 C28 H282 109.570 1.50 +FRG H281 C28 H282 108.220 1.50 +FRG C28 C27 C26 111.768 3.00 +FRG C28 C27 H271 109.342 1.50 +FRG C28 C27 H272 109.342 1.50 +FRG C26 C27 H271 109.441 1.50 +FRG C26 C27 H272 109.441 1.50 +FRG H271 C27 H272 107.996 1.76 +FRG C27 C26 C24 112.157 1.50 +FRG C27 C26 H261 109.443 1.50 +FRG C27 C26 H262 109.443 1.50 +FRG C24 C26 H261 109.694 1.50 +FRG C24 C26 H262 109.694 1.50 +FRG H261 C26 H262 107.916 1.50 +FRG C30 C24 C26 109.551 1.83 +FRG C30 C24 C23 111.742 3.00 +FRG C30 C24 H24 107.517 1.50 +FRG C26 C24 C23 111.279 2.12 +FRG C26 C24 H24 107.539 2.72 +FRG C23 C24 H24 106.980 1.72 +FRG C24 C23 C22 113.525 3.00 +FRG C24 C23 H231 108.933 1.50 +FRG C24 C23 H232 108.933 1.50 +FRG C22 C23 H231 108.754 1.50 +FRG C22 C23 H232 108.754 1.50 +FRG H231 C23 H232 107.705 1.50 +FRG C23 C22 O25 121.924 3.00 +FRG C23 C22 N21 115.110 1.76 +FRG O25 C22 N21 122.966 1.50 +FRG C22 N21 C16 122.243 2.97 +FRG C22 N21 H21 118.481 1.50 +FRG C16 N21 H21 119.276 3.00 +FRG N21 C16 C17 110.601 2.23 +FRG N21 C16 C15 111.082 1.61 +FRG N21 C16 H16 108.143 1.50 +FRG C17 C16 C15 110.204 2.43 +FRG C17 C16 H16 108.129 1.50 +FRG C15 C16 H16 108.300 1.50 +FRG C16 C17 O19 124.477 1.88 +FRG C16 C17 O18 111.434 2.75 +FRG O19 C17 O18 124.089 1.50 +FRG C17 O18 C20 116.024 2.65 +FRG O18 C20 H201 109.391 1.50 +FRG O18 C20 H202 109.391 1.50 +FRG O18 C20 H203 109.391 1.50 +FRG H201 C20 H202 109.526 2.98 +FRG H201 C20 H203 109.526 2.98 +FRG H202 C20 H203 109.526 2.98 +FRG C16 C15 C12 113.459 2.10 +FRG C16 C15 H151 108.745 1.50 +FRG C16 C15 H152 108.745 1.50 +FRG C12 C15 H151 108.859 1.50 +FRG C12 C15 H152 108.859 1.50 +FRG H151 C15 H152 107.843 2.16 +FRG C15 C12 C13 121.025 1.50 +FRG C15 C12 C11 121.025 1.50 +FRG C13 C12 C11 117.950 1.50 +FRG C12 C13 C14 121.095 1.50 +FRG C12 C13 H13 119.377 1.50 +FRG C14 C13 H13 119.528 1.50 +FRG C13 C14 C9 120.649 1.50 +FRG C13 C14 H14 119.631 1.50 +FRG C9 C14 H14 119.720 1.50 +FRG C12 C11 C10 121.095 1.50 +FRG C12 C11 H11 119.377 1.50 +FRG C10 C11 H11 119.528 1.50 +FRG C11 C10 C9 120.649 1.50 +FRG C11 C10 H10 119.631 1.50 +FRG C9 C10 H10 119.720 1.50 +FRG C14 C9 C10 118.563 1.50 +FRG C14 C9 C8 120.719 1.50 +FRG C10 C9 C8 120.719 1.50 +FRG C9 C8 C7 180.000 3.00 +FRG C8 C7 C4 180.000 3.00 +FRG C7 C4 C5 120.618 1.50 +FRG C7 C4 C3 120.618 1.50 +FRG C5 C4 C3 118.763 1.50 +FRG C4 C5 C6 120.207 1.50 +FRG C4 C5 H5 119.917 1.50 +FRG C6 C5 H5 119.876 1.50 +FRG C5 C6 C1 120.377 1.50 +FRG C5 C6 H6 119.757 1.50 +FRG C1 C6 H6 119.867 1.50 +FRG C4 C3 C2 120.207 1.50 +FRG C4 C3 H3 119.917 1.50 +FRG C2 C3 H3 119.876 1.50 +FRG C3 C2 C1 120.377 1.50 +FRG C3 C2 H2 119.757 1.50 +FRG C1 C2 H2 119.867 1.50 +FRG C6 C1 C2 120.069 1.50 +FRG C6 C1 H1 119.966 1.50 +FRG C2 C1 H1 119.966 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -292,39 +363,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FRG sp2_sp2_3 N32 C31 N33 H33 0.000 5.0 2 -FRG sp2_sp2_13 C23 C22 N21 C16 180.000 5.0 2 -FRG sp2_sp3_19 C22 N21 C16 C17 0.000 10.0 6 -FRG sp2_sp3_25 O19 C17 C16 N21 0.000 10.0 6 -FRG sp3_sp3_46 C12 C15 C16 N21 180.000 10.0 3 -FRG sp2_sp2_17 C16 C17 O18 C20 180.000 5.0 2 -FRG sp3_sp3_56 H201 C20 O18 C17 -60.000 10.0 3 -FRG sp2_sp3_32 C13 C12 C15 C16 -90.000 10.0 6 -FRG const_sp2_sp2_3 C15 C12 C13 C14 180.000 5.0 2 -FRG const_42 C10 C11 C12 C15 180.000 10.0 2 -FRG sp2_sp2_7 N33 C31 N32 H321 0.000 5.0 2 -FRG sp2_sp2_9 N33 C31 N29 C30 180.000 5.0 2 -FRG const_sp2_sp2_5 C12 C13 C14 C9 0.000 5.0 2 -FRG const_10 C13 C14 C9 C8 180.000 10.0 2 -FRG const_17 C9 C10 C11 C12 0.000 10.0 2 -FRG const_14 C11 C10 C9 C8 180.000 10.0 2 -FRG other_tor_1 C7 C8 C9 C14 90.000 10.0 1 -FRG other_tor_3 C4 C7 C8 C9 180.000 10.0 1 -FRG other_tor_4 C8 C7 C4 C5 90.000 10.0 1 -FRG const_23 C7 C4 C5 C6 180.000 10.0 2 -FRG const_46 C2 C3 C4 C7 180.000 10.0 2 -FRG const_25 C4 C5 C6 C1 0.000 10.0 2 -FRG const_29 C2 C1 C6 C5 0.000 10.0 2 -FRG const_37 C1 C2 C3 C4 0.000 10.0 2 -FRG const_33 C6 C1 C2 C3 0.000 10.0 2 -FRG sp2_sp3_4 C31 N29 C30 C24 180.000 10.0 6 -FRG sp2_sp3_10 C31 N29 C28 C27 180.000 10.0 6 -FRG sp3_sp3_4 C23 C24 C30 N29 180.000 10.0 3 -FRG sp3_sp3_28 C26 C27 C28 N29 60.000 10.0 3 -FRG sp3_sp3_19 C24 C26 C27 C28 -60.000 10.0 3 -FRG sp3_sp3_13 C23 C24 C26 C27 -60.000 10.0 3 -FRG sp3_sp3_37 C22 C23 C24 C30 180.000 10.0 3 -FRG sp2_sp3_14 O25 C22 C23 C24 120.000 10.0 6 +FRG sp2_sp2_1 N32 C31 N33 H33 0.000 5.0 2 +FRG sp2_sp2_2 C23 C22 N21 C16 180.000 5.0 2 +FRG sp2_sp3_1 C22 N21 C16 C17 0.000 20.0 6 +FRG sp2_sp3_2 O19 C17 C16 N21 0.000 20.0 6 +FRG sp3_sp3_1 C12 C15 C16 N21 180.000 10.0 3 +FRG sp2_sp2_3 C16 C17 O18 C20 180.000 5.0 2 +FRG sp2_sp3_3 H201 C20 O18 C17 -60.000 20.0 3 +FRG sp2_sp3_4 C13 C12 C15 C16 -90.000 20.0 6 +FRG const_0 C15 C12 C13 C14 180.000 0.0 1 +FRG const_1 C10 C11 C12 C15 180.000 0.0 1 +FRG sp2_sp2_4 N33 C31 N32 H321 0.000 5.0 2 +FRG sp2_sp2_5 N33 C31 N29 C30 180.000 5.0 2 +FRG const_2 C12 C13 C14 C9 0.000 0.0 1 +FRG const_3 C13 C14 C9 C8 180.000 0.0 1 +FRG const_4 C9 C10 C11 C12 0.000 0.0 1 +FRG const_5 C11 C10 C9 C8 180.000 0.0 1 +FRG const_6 C7 C4 C5 C6 180.000 0.0 1 +FRG const_7 C2 C3 C4 C7 180.000 0.0 1 +FRG const_8 C4 C5 C6 C1 0.000 0.0 1 +FRG const_9 C2 C1 C6 C5 0.000 0.0 1 +FRG const_10 C1 C2 C3 C4 0.000 0.0 1 +FRG const_11 C6 C1 C2 C3 0.000 0.0 1 +FRG sp2_sp3_5 C31 N29 C30 C24 180.000 20.0 6 +FRG sp2_sp3_6 C31 N29 C28 C27 180.000 20.0 6 +FRG sp3_sp3_2 C23 C24 C30 N29 180.000 10.0 3 +FRG sp3_sp3_3 C26 C27 C28 N29 60.000 10.0 3 +FRG sp3_sp3_4 C24 C26 C27 C28 -60.000 10.0 3 +FRG sp3_sp3_5 C23 C24 C26 C27 -60.000 10.0 3 +FRG sp3_sp3_6 C22 C23 C24 C30 180.000 10.0 3 +FRG sp2_sp3_7 O25 C22 C23 C24 120.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -333,84 +402,111 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -FRG chir_1 C24 C30 C23 C26 negative -FRG chir_2 C16 N21 C17 C15 positive +FRG chir_1 C24 C30 C23 C26 negative +FRG chir_2 C16 N21 C17 C15 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FRG plan-1 C10 0.020 -FRG plan-1 C11 0.020 -FRG plan-1 C12 0.020 -FRG plan-1 C13 0.020 -FRG plan-1 C14 0.020 -FRG plan-1 C15 0.020 -FRG plan-1 C8 0.020 -FRG plan-1 C9 0.020 -FRG plan-1 H10 0.020 -FRG plan-1 H11 0.020 -FRG plan-1 H13 0.020 -FRG plan-1 H14 0.020 -FRG plan-2 C1 0.020 -FRG plan-2 C2 0.020 -FRG plan-2 C3 0.020 -FRG plan-2 C4 0.020 -FRG plan-2 C5 0.020 -FRG plan-2 C6 0.020 -FRG plan-2 C7 0.020 -FRG plan-2 H1 0.020 -FRG plan-2 H2 0.020 -FRG plan-2 H3 0.020 -FRG plan-2 H5 0.020 -FRG plan-2 H6 0.020 -FRG plan-3 C31 0.020 -FRG plan-3 H33 0.020 -FRG plan-3 H34 0.020 -FRG plan-3 N33 0.020 -FRG plan-4 C31 0.020 -FRG plan-4 N29 0.020 -FRG plan-4 N32 0.020 -FRG plan-4 N33 0.020 -FRG plan-5 C31 0.020 -FRG plan-5 H321 0.020 -FRG plan-5 H322 0.020 -FRG plan-5 N32 0.020 -FRG plan-6 C28 0.020 -FRG plan-6 C30 0.020 -FRG plan-6 C31 0.020 -FRG plan-6 N29 0.020 -FRG plan-7 C22 0.020 -FRG plan-7 C23 0.020 -FRG plan-7 N21 0.020 -FRG plan-7 O25 0.020 -FRG plan-8 C16 0.020 -FRG plan-8 C22 0.020 -FRG plan-8 H21 0.020 -FRG plan-8 N21 0.020 -FRG plan-9 C16 0.020 -FRG plan-9 C17 0.020 -FRG plan-9 O18 0.020 -FRG plan-9 O19 0.020 +FRG plan-1 C10 0.020 +FRG plan-1 C11 0.020 +FRG plan-1 C12 0.020 +FRG plan-1 C13 0.020 +FRG plan-1 C14 0.020 +FRG plan-1 C15 0.020 +FRG plan-1 C8 0.020 +FRG plan-1 C9 0.020 +FRG plan-1 H10 0.020 +FRG plan-1 H11 0.020 +FRG plan-1 H13 0.020 +FRG plan-1 H14 0.020 +FRG plan-2 C1 0.020 +FRG plan-2 C2 0.020 +FRG plan-2 C3 0.020 +FRG plan-2 C4 0.020 +FRG plan-2 C5 0.020 +FRG plan-2 C6 0.020 +FRG plan-2 C7 0.020 +FRG plan-2 H1 0.020 +FRG plan-2 H2 0.020 +FRG plan-2 H3 0.020 +FRG plan-2 H5 0.020 +FRG plan-2 H6 0.020 +FRG plan-3 C31 0.020 +FRG plan-3 H33 0.020 +FRG plan-3 H34 0.020 +FRG plan-3 N33 0.020 +FRG plan-4 C31 0.020 +FRG plan-4 N29 0.020 +FRG plan-4 N32 0.020 +FRG plan-4 N33 0.020 +FRG plan-5 C31 0.020 +FRG plan-5 H321 0.020 +FRG plan-5 H322 0.020 +FRG plan-5 N32 0.020 +FRG plan-6 C28 0.020 +FRG plan-6 C30 0.020 +FRG plan-6 C31 0.020 +FRG plan-6 N29 0.020 +FRG plan-7 C22 0.020 +FRG plan-7 C23 0.020 +FRG plan-7 N21 0.020 +FRG plan-7 O25 0.020 +FRG plan-8 C16 0.020 +FRG plan-8 C22 0.020 +FRG plan-8 H21 0.020 +FRG plan-8 N21 0.020 +FRG plan-9 C16 0.020 +FRG plan-9 C17 0.020 +FRG plan-9 O18 0.020 +FRG plan-9 O19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FRG ring-1 C12 YES +FRG ring-1 C13 YES +FRG ring-1 C14 YES +FRG ring-1 C11 YES +FRG ring-1 C10 YES +FRG ring-1 C9 YES +FRG ring-2 C4 YES +FRG ring-2 C5 YES +FRG ring-2 C6 YES +FRG ring-2 C3 YES +FRG ring-2 C2 YES +FRG ring-2 C1 YES +FRG ring-3 N29 NO +FRG ring-3 C30 NO +FRG ring-3 C28 NO +FRG ring-3 C27 NO +FRG ring-3 C26 NO +FRG ring-3 C24 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -FRG SMILES ACDLabs 10.04 O=C(OC)C(NC(=O)CC1CCCN(C(=[N@H])N)C1)Cc3ccc(C#Cc2ccccc2)cc3 -FRG SMILES_CANONICAL CACTVS 3.341 COC(=O)[C@H](Cc1ccc(cc1)C#Cc2ccccc2)NC(=O)C[C@H]3CCCN(C3)C(N)=N -FRG SMILES CACTVS 3.341 COC(=O)[CH](Cc1ccc(cc1)C#Cc2ccccc2)NC(=O)C[CH]3CCCN(C3)C(N)=N -FRG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(/N)\N1CCC[C@@H](C1)CC(=O)N[C@@H](Cc2ccc(cc2)C#Cc3ccccc3)C(=O)OC" -FRG SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(N)N1CCCC(C1)CC(=O)NC(Cc2ccc(cc2)C#Cc3ccccc3)C(=O)OC" -FRG InChI InChI 1.03 InChI=1S/C26H30N4O3/c1-33-25(32)23(29-24(31)17-22-8-5-15-30(18-22)26(27)28)16-21-13-11-20(12-14-21)10-9-19-6-3-2-4-7-19/h2-4,6-7,11-14,22-23H,5,8,15-18H2,1H3,(H3,27,28)(H,29,31)/t22-,23+/m1/s1 -FRG InChIKey InChI 1.03 MRNGXYMKYHNMLV-PKTZIBPZSA-N +FRG SMILES ACDLabs 10.04 "O=C(OC)C(NC(=O)CC1CCCN(C(=[N@H])N)C1)Cc3ccc(C#Cc2ccccc2)cc3" +FRG SMILES_CANONICAL CACTVS 3.341 "COC(=O)[C@H](Cc1ccc(cc1)C#Cc2ccccc2)NC(=O)C[C@H]3CCCN(C3)C(N)=N" +FRG SMILES CACTVS 3.341 "COC(=O)[CH](Cc1ccc(cc1)C#Cc2ccccc2)NC(=O)C[CH]3CCCN(C3)C(N)=N" +FRG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(/N)\N1CCC[C@@H](C1)CC(=O)N[C@@H](Cc2ccc(cc2)C#Cc3ccccc3)C(=O)OC" +FRG SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(N)N1CCCC(C1)CC(=O)NC(Cc2ccc(cc2)C#Cc3ccccc3)C(=O)OC" +FRG InChI InChI 1.03 "InChI=1S/C26H30N4O3/c1-33-25(32)23(29-24(31)17-22-8-5-15-30(18-22)26(27)28)16-21-13-11-20(12-14-21)10-9-19-6-3-2-4-7-19/h2-4,6-7,11-14,22-23H,5,8,15-18H2,1H3,(H3,27,28)(H,29,31)/t22-,23+/m1/s1" +FRG InChIKey InChI 1.03 MRNGXYMKYHNMLV-PKTZIBPZSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FRG acedrg 243 "dictionary generator" -FRG acedrg_database 11 "data source" -FRG rdkit 2017.03.2 "Chemoinformatics tool" -FRG refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FRG acedrg 326 "dictionary generator" +FRG acedrg_database 12 "data source" +FRG rdkit 2023.03.3 "Chemoinformatics tool" +FRG servalcat 0.4.120 'optimization tool' diff --git a/f/FTE.cif b/f/FTE.cif index 0133fdabd..ce78d548c 100644 --- a/f/FTE.cif +++ b/f/FTE.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,57 +7,78 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FTE FTE phenylisothiocyanate NON-POLYMER 14 9 . -# +FTE FTE phenylisothiocyanate NON-POLYMER 14 9 . + data_comp_FTE -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FTE C1 C CR16 0 1.979 5.963 30.005 -FTE C2 C CR6 0 2.782 4.838 30.163 -FTE C3 C CR16 0 2.200 3.653 30.601 -FTE C4 C CR16 0 0.842 3.598 30.873 -FTE C5 C CR16 0 0.051 4.718 30.713 -FTE C6 C CR16 0 0.621 5.899 30.279 -FTE N13 N N 0 4.165 4.901 29.885 -FTE C15 C CSP 0 4.855 4.084 29.118 -FTE S17 S S1 0 5.714 3.049 28.281 -FTE H1 H H 0 2.362 6.770 29.709 -FTE H3 H H 0 2.734 2.886 30.712 -FTE H4 H H 0 0.457 2.788 31.169 -FTE H5 H H 0 -0.873 4.678 30.899 -FTE H6 H H 0 0.085 6.668 30.168 +FTE C1 C1 C CR16 0 1.986 5.968 29.993 +FTE C2 C2 C CR6 0 2.767 4.822 30.053 +FTE C3 C3 C CR16 0 2.181 3.636 30.486 +FTE C4 C4 C CR16 0 0.846 3.608 30.847 +FTE C5 C5 C CR16 0 0.083 4.749 30.782 +FTE C6 C6 C CR16 0 0.652 5.926 30.356 +FTE N13 N13 N N20 0 4.123 4.921 29.670 +FTE C15 C15 C CSP 0 4.979 4.113 29.632 +FTE S17 S17 S S1 0 6.160 2.998 29.579 +FTE H1 H1 H H 0 2.369 6.777 29.702 +FTE H3 H3 H H 0 2.694 2.848 30.534 +FTE H4 H4 H H 0 0.459 2.799 31.138 +FTE H5 H5 H H 0 -0.828 4.725 31.030 +FTE H6 H6 H H 0 0.132 6.711 30.311 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FTE C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +FTE C2 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +FTE C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +FTE C4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +FTE C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +FTE C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +FTE N13 N(C[6a]C[6a]2)(CS) +FTE C15 C(NC[6a])(S) +FTE S17 S(CN) +FTE H1 H(C[6a]C[6a]2) +FTE H3 H(C[6a]C[6a]2) +FTE H4 H(C[6a]C[6a]2) +FTE H5 H(C[6a]C[6a]2) +FTE H6 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FTE C1 C2 DOUBLE y 1.387 0.0101 1.387 0.0101 -FTE C1 C6 SINGLE y 1.383 0.0100 1.383 0.0100 -FTE C2 C3 SINGLE y 1.387 0.0101 1.387 0.0101 -FTE C2 N13 SINGLE n 1.411 0.0194 1.411 0.0194 -FTE C3 C4 DOUBLE y 1.383 0.0100 1.383 0.0100 -FTE C4 C5 SINGLE y 1.376 0.0124 1.376 0.0124 -FTE C5 C6 DOUBLE y 1.377 0.0118 1.377 0.0118 -FTE N13 C15 DOUBLE n 1.315 0.0200 1.315 0.0200 -FTE C15 S17 DOUBLE n 1.584 0.0200 1.584 0.0200 -FTE C1 H1 SINGLE n 1.082 0.0130 0.941 0.0200 -FTE C3 H3 SINGLE n 1.082 0.0130 0.941 0.0200 -FTE C4 H4 SINGLE n 1.082 0.0130 0.944 0.0200 -FTE C5 H5 SINGLE n 1.082 0.0130 0.944 0.0161 -FTE C6 H6 SINGLE n 1.082 0.0130 0.944 0.0200 +FTE C1 C2 DOUBLE y 1.387 0.0125 1.387 0.0125 +FTE C1 C6 SINGLE y 1.383 0.0107 1.383 0.0107 +FTE C2 C3 SINGLE y 1.387 0.0125 1.387 0.0125 +FTE C2 N13 SINGLE n 1.399 0.0187 1.399 0.0187 +FTE C3 C4 DOUBLE y 1.383 0.0107 1.383 0.0107 +FTE C4 C5 SINGLE y 1.376 0.0151 1.376 0.0151 +FTE C5 C6 DOUBLE y 1.377 0.0146 1.377 0.0146 +FTE N13 C15 DOUBLE n 1.170 0.0200 1.170 0.0200 +FTE C15 S17 DOUBLE n 1.625 0.0200 1.625 0.0200 +FTE C1 H1 SINGLE n 1.085 0.0150 0.942 0.0189 +FTE C3 H3 SINGLE n 1.085 0.0150 0.942 0.0189 +FTE C4 H4 SINGLE n 1.085 0.0150 0.943 0.0195 +FTE C5 H5 SINGLE n 1.085 0.0150 0.944 0.0170 +FTE C6 H6 SINGLE n 1.085 0.0150 0.943 0.0195 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -66,26 +86,27 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FTE C2 C1 C6 120.281 1.50 -FTE C2 C1 H1 119.665 1.50 -FTE C6 C1 H1 120.051 1.50 -FTE C1 C2 C3 118.658 1.50 -FTE C1 C2 N13 120.671 2.02 -FTE C3 C2 N13 120.671 2.02 -FTE C2 C3 C4 120.281 1.50 -FTE C2 C3 H3 119.665 1.50 -FTE C4 C3 H3 120.051 1.50 -FTE C3 C4 C5 120.465 1.50 -FTE C3 C4 H4 119.626 1.50 -FTE C5 C4 H4 119.909 1.50 -FTE C4 C5 C6 119.856 1.50 -FTE C4 C5 H5 120.072 1.50 -FTE C6 C5 H5 120.072 1.50 -FTE C1 C6 C5 120.465 1.50 -FTE C1 C6 H6 119.626 1.50 -FTE C5 C6 H6 119.909 1.50 -FTE C2 N13 C15 126.486 3.00 -FTE N13 C15 S17 176.249 1.75 +FTE C2 C1 C6 120.173 1.50 +FTE C2 C1 H1 119.759 1.50 +FTE C6 C1 H1 120.071 1.50 +FTE C1 C2 C3 118.975 1.62 +FTE C1 C2 N13 120.513 2.42 +FTE C3 C2 N13 120.513 2.42 +FTE C2 C3 C4 120.173 1.50 +FTE C2 C3 H3 119.759 1.50 +FTE C4 C3 H3 120.071 1.50 +FTE C3 C4 C5 120.425 1.50 +FTE C3 C4 H4 119.636 1.50 +FTE C5 C4 H4 119.939 1.50 +FTE C4 C5 C6 119.822 1.50 +FTE C4 C5 H5 120.089 1.50 +FTE C6 C5 H5 120.089 1.50 +FTE C1 C6 C5 120.425 1.50 +FTE C1 C6 H6 119.636 1.50 +FTE C5 C6 H6 119.939 1.50 +FTE C2 N13 C15 124.902 3.00 +FTE N13 C15 S17 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -96,50 +117,64 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FTE const_sp2_sp2_2 C6 C1 C2 N13 180.000 5.0 2 -FTE const_21 C2 C1 C6 C5 0.000 10.0 2 -FTE const_sp2_sp2_7 N13 C2 C3 C4 180.000 5.0 2 -FTE sp2_sp2_1 C1 C2 N13 C15 180.000 5.0 2 -FTE const_sp2_sp2_9 C2 C3 C4 C5 0.000 5.0 2 -FTE const_13 C3 C4 C5 C6 0.000 10.0 2 -FTE const_17 C4 C5 C6 C1 0.000 10.0 2 -FTE other_tor_1 S17 C15 N13 C2 90.000 10.0 1 +FTE const_0 C6 C1 C2 N13 180.000 0.0 1 +FTE const_1 C2 C1 C6 C5 0.000 0.0 1 +FTE const_2 N13 C2 C3 C4 180.000 0.0 1 +FTE sp2_sp2_1 C1 C2 N13 C15 180.000 5.0 2 +FTE const_3 C2 C3 C4 C5 0.000 0.0 1 +FTE const_4 C3 C4 C5 C6 0.000 0.0 1 +FTE const_5 C4 C5 C6 C1 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FTE plan-1 C1 0.020 -FTE plan-1 C2 0.020 -FTE plan-1 C3 0.020 -FTE plan-1 C4 0.020 -FTE plan-1 C5 0.020 -FTE plan-1 C6 0.020 -FTE plan-1 H1 0.020 -FTE plan-1 H3 0.020 -FTE plan-1 H4 0.020 -FTE plan-1 H5 0.020 -FTE plan-1 H6 0.020 -FTE plan-1 N13 0.020 +FTE plan-1 C1 0.020 +FTE plan-1 C2 0.020 +FTE plan-1 C3 0.020 +FTE plan-1 C4 0.020 +FTE plan-1 C5 0.020 +FTE plan-1 C6 0.020 +FTE plan-1 H1 0.020 +FTE plan-1 H3 0.020 +FTE plan-1 H4 0.020 +FTE plan-1 H5 0.020 +FTE plan-1 H6 0.020 +FTE plan-1 N13 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FTE ring-1 C1 YES +FTE ring-1 C2 YES +FTE ring-1 C3 YES +FTE ring-1 C4 YES +FTE ring-1 C5 YES +FTE ring-1 C6 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -FTE SMILES ACDLabs 12.01 S=C=N\c1ccccc1 -FTE SMILES_CANONICAL CACTVS 3.370 S=C=Nc1ccccc1 -FTE SMILES CACTVS 3.370 S=C=Nc1ccccc1 -FTE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 c1ccc(cc1)N=C=S -FTE SMILES "OpenEye OEToolkits" 1.7.0 c1ccc(cc1)N=C=S -FTE InChI InChI 1.03 InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H -FTE InChIKey InChI 1.03 QKFJKGMPGYROCL-UHFFFAOYSA-N +FTE SMILES ACDLabs 12.01 S=C=N\c1ccccc1 +FTE SMILES_CANONICAL CACTVS 3.370 S=C=Nc1ccccc1 +FTE SMILES CACTVS 3.370 S=C=Nc1ccccc1 +FTE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)N=C=S" +FTE SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)N=C=S" +FTE InChI InChI 1.03 InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H +FTE InChIKey InChI 1.03 QKFJKGMPGYROCL-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FTE acedrg 243 "dictionary generator" -FTE acedrg_database 11 "data source" -FTE rdkit 2017.03.2 "Chemoinformatics tool" -FTE refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FTE acedrg 326 "dictionary generator" +FTE acedrg_database 12 "data source" +FTE rdkit 2023.03.3 "Chemoinformatics tool" +FTE servalcat 0.4.120 'optimization tool' diff --git a/f/FTH.cif b/f/FTH.cif index 643c031d3..31290c8fb 100644 --- a/f/FTH.cif +++ b/f/FTH.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,165 +7,238 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FTH FTH 1-[2-(4-CYANO-BENZYLAMINO)-3-(3-METHYL-3H-IMIDAZOL-4-YL)-PROPIONYL]-5-NAPHTHALEN-1-YL-1,2,3,6-TETRAHYDRO-PYRIDINE-4-CARBONITRILE NON-POLYMER 66 38 . -# +FTH FTH "1-[2-(4-CYANO-BENZYLAMINO)-3-(3-METHYL-3H-IMIDAZOL-4-YL)-PROPIONYL]-5-NAPHTHALEN-1-YL-1,2,3,6-TETRAHYDRO-PYRIDINE-4-CARBONITRILE" NON-POLYMER 66 38 . + data_comp_FTH -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FTH C1 C CH3 0 47.188 45.624 -3.912 -FTH N2 N NR5 0 48.092 46.720 -4.248 -FTH C3 C CR15 0 48.288 47.224 -5.484 -FTH N4 N NRD5 0 49.164 48.205 -5.466 -FTH C5 C CR15 0 49.553 48.338 -4.149 -FTH C6 C CR5 0 48.893 47.426 -3.383 -FTH C7 C CH2 0 48.941 47.137 -1.915 -FTH C8 C CH1 0 49.597 48.184 -0.996 -FTH N9 N NT1 0 49.226 49.556 -1.388 -FTH C10 C CH2 0 49.441 50.603 -0.375 -FTH C11 C CR6 0 49.758 51.956 -0.964 -FTH C12 C CR16 0 50.985 52.191 -1.574 -FTH C13 C CR16 0 51.288 53.416 -2.114 -FTH C14 C CR6 0 50.359 54.448 -2.055 -FTH C15 C CSP 0 50.673 55.736 -2.621 -FTH N16 N NSP 0 50.963 56.751 -3.074 -FTH C17 C CR16 0 49.127 54.235 -1.450 -FTH C18 C CR16 0 48.835 52.993 -0.909 -FTH C19 C C 0 51.127 48.017 -0.965 -FTH O20 O O 0 51.739 47.819 -2.022 -FTH N21 N NR6 0 51.786 48.044 0.231 -FTH C22 C CH2 0 51.152 47.823 1.543 -FTH C23 C CH2 0 52.162 47.592 2.655 -FTH C24 C CR6 0 53.189 48.683 2.702 -FTH C25 C CR6 0 53.682 49.118 1.506 -FTH C26 C CH2 0 53.238 48.383 0.260 -FTH C27 C CR6 0 54.596 50.283 1.369 -FTH C28 C CR16 0 55.969 50.091 1.254 -FTH C29 C CR16 0 56.867 51.169 1.122 -FTH C30 C CR16 0 56.395 52.444 1.104 -FTH C31 C CR66 0 55.008 52.715 1.216 -FTH C32 C CR16 0 54.523 54.047 1.197 -FTH C33 C CR16 0 53.192 54.310 1.304 -FTH C34 C CR16 0 52.271 53.256 1.437 -FTH C35 C CR16 0 52.702 51.958 1.460 -FTH C36 C CR66 0 54.083 51.630 1.351 -FTH C37 C CSP 0 53.590 49.240 3.953 -FTH N38 N NSP 0 53.915 49.734 4.938 -FTH HC11 H H 0 47.654 44.979 -3.359 -FTH HC1A H H 0 46.885 45.193 -4.725 -FTH HC1B H H 0 46.425 45.973 -3.428 -FTH HC3 H H 0 47.850 46.908 -6.255 -FTH HC5 H H 0 50.177 48.972 -3.840 -FTH HC71 H H 0 49.409 46.282 -1.789 -FTH HC72 H H 0 48.020 47.003 -1.602 -FTH HC8 H H 0 49.243 48.033 -0.095 -FTH HN9 H H 0 48.381 49.547 -1.622 -FTH H101 H H 0 50.177 50.336 0.214 -FTH H102 H H 0 48.632 50.674 0.175 -FTH HC12 H H 0 51.621 51.496 -1.618 -FTH HC13 H H 0 52.124 53.554 -2.523 -FTH HC17 H H 0 48.492 54.928 -1.406 -FTH HC18 H H 0 47.998 52.851 -0.499 -FTH H221 H H 0 50.603 48.599 1.768 -FTH H222 H H 0 50.565 47.045 1.487 -FTH H231 H H 0 52.611 46.733 2.513 -FTH H232 H H 0 51.692 47.558 3.515 -FTH H261 H H 0 53.459 48.940 -0.517 -FTH H262 H H 0 53.758 47.555 0.186 -FTH HC28 H H 0 56.310 49.212 1.265 -FTH HC29 H H 0 57.794 51.008 1.046 -FTH HC30 H H 0 57.000 53.163 1.016 -FTH HC32 H H 0 55.134 54.761 1.108 -FTH HC33 H H 0 52.885 55.203 1.289 -FTH HC34 H H 0 51.349 53.446 1.511 -FTH HC35 H H 0 52.066 51.268 1.550 +FTH C1 C1 C CH3 0 47.455 47.565 -3.702 +FTH N2 N2 N NH0 0 48.799 47.137 -4.075 +FTH C3 C3 C CR15 0 49.237 47.121 -5.356 +FTH N4 N4 N N20 0 50.477 46.702 -5.462 +FTH C5 C5 C CR15 0 50.863 46.433 -4.169 +FTH C6 C6 C CR5 0 49.846 46.707 -3.273 +FTH C7 C7 C CH2 0 49.796 46.558 -1.779 +FTH C8 C8 C CH1 0 50.306 47.727 -0.898 +FTH N9 N9 N N31 0 49.745 49.026 -1.324 +FTH C10 C10 C CH2 0 49.832 50.172 -0.395 +FTH C11 C11 C CR6 0 49.515 51.488 -1.067 +FTH C12 C12 C CR16 0 50.531 52.337 -1.486 +FTH C13 C13 C CR16 0 50.250 53.534 -2.096 +FTH C14 C14 C CR6 0 48.932 53.909 -2.302 +FTH C15 C15 C CSP 0 48.632 55.164 -2.942 +FTH N16 N16 N NSP 0 48.394 56.160 -3.449 +FTH C17 C17 C CR16 0 47.902 53.077 -1.893 +FTH C18 C18 C CR16 0 48.198 51.875 -1.280 +FTH C19 C19 C C 0 51.853 47.816 -0.861 +FTH O20 O20 O O 0 52.351 48.085 -1.952 +FTH N21 N21 N NH0 0 52.645 47.625 0.244 +FTH C22 C22 C CH2 0 52.339 46.905 1.497 +FTH C23 C23 C CH2 0 52.359 47.852 2.689 +FTH C24 C24 C CR6 0 53.394 48.936 2.599 +FTH C25 C25 C CR6 0 54.001 49.326 1.417 +FTH C26 C26 C CH2 0 53.953 48.272 0.333 +FTH C27 C27 C CR6 0 54.485 50.701 1.077 +FTH C28 C28 C CR16 0 55.713 50.850 0.463 +FTH C29 C29 C CR16 0 56.238 52.094 0.097 +FTH C30 C30 C CR16 0 55.506 53.217 0.279 +FTH C31 C31 C CR66 0 54.214 53.154 0.845 +FTH C32 C32 C CR16 0 53.456 54.337 1.015 +FTH C33 C33 C CR16 0 52.210 54.298 1.545 +FTH C34 C34 C CR16 0 51.660 53.079 1.948 +FTH C35 C35 C CR16 0 52.365 51.919 1.805 +FTH C36 C36 C CR66 0 53.677 51.894 1.245 +FTH C37 C37 C CSP 0 53.681 49.614 3.820 +FTH N38 N38 N NSP 0 53.913 50.158 4.799 +FTH HC11 HC11 H H 0 47.094 46.967 -3.026 +FTH HC1A HC1A H H 0 46.876 47.546 -4.483 +FTH HC1B HC1B H H 0 47.488 48.471 -3.351 +FTH HC3 HC3 H H 0 48.695 47.383 -6.095 +FTH HC5 HC5 H H 0 51.703 46.122 -3.925 +FTH HC71 HC71 H H 0 50.323 45.764 -1.545 +FTH HC72 HC72 H H 0 48.872 46.364 -1.514 +FTH HC8 HC8 H H 0 49.980 47.539 0.011 +FTH HN9 HN9 H H 0 48.863 48.915 -1.475 +FTH H101 H101 H H 0 50.736 50.220 -0.011 +FTH H102 H102 H H 0 49.201 50.029 0.346 +FTH HC12 HC12 H H 0 51.431 52.087 -1.348 +FTH HC13 HC13 H H 0 50.954 54.097 -2.373 +FTH HC17 HC17 H H 0 47.003 53.326 -2.030 +FTH HC18 HC18 H H 0 47.496 51.309 -1.000 +FTH H221 H221 H H 0 52.997 46.198 1.641 +FTH H222 H222 H H 0 51.461 46.485 1.440 +FTH H231 H231 H H 0 52.513 47.337 3.508 +FTH H232 H232 H H 0 51.477 48.268 2.786 +FTH H261 H261 H H 0 54.186 48.681 -0.524 +FTH H262 H262 H H 0 54.644 47.599 0.511 +FTH HC28 HC28 H H 0 56.256 50.089 0.349 +FTH HC29 HC29 H H 0 57.099 52.150 -0.286 +FTH HC30 HC30 H H 0 55.856 54.052 0.012 +FTH HC32 HC32 H H 0 53.819 55.163 0.739 +FTH HC33 HC33 H H 0 51.715 55.095 1.647 +FTH HC34 HC34 H H 0 50.793 53.057 2.321 +FTH HC35 HC35 H H 0 51.965 51.117 2.083 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FTH C1 C(N[5a]C[5a]2)(H)3 +FTH N2 N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){1|H<1>} +FTH C3 C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +FTH N4 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|C<4>} +FTH C5 C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +FTH C6 C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CCHH){1|H<1>} +FTH C7 C(C[5a]C[5a]N[5a])(CCHN)(H)2 +FTH C8 C(CC[5a]HH)(CN[6]O)(NCH)(H) +FTH N9 N(CC[6a]HH)(CCCH)(H) +FTH C10 C(C[6a]C[6a]2)(NCH)(H)2 +FTH C11 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +FTH C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +FTH C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +FTH C14 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +FTH C15 C(C[6a]C[6a]2)(N) +FTH N16 N(CC[6a]) +FTH C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +FTH C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +FTH C19 C(N[6]C[6]2)(CCHN)(O) +FTH O20 O(CN[6]C) +FTH N21 N[6](C[6]C[6]HH)2(CCO){2|C<3>,2|H<1>} +FTH C22 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<2>,1|C<3>,2|H<1>} +FTH C23 C[6](C[6]N[6]HH)(C[6]C[6]C)(H)2{1|C<4>,2|C<3>} +FTH C24 C[6](C[6]C[6a]C[6])(C[6]C[6]HH)(CN){1|N<3>,2|C<3>,4|H<1>} +FTH C25 C[6](C[6a]C[6a,6a]C[6a])(C[6]N[6]HH)(C[6]C[6]C){1|C<4>,3|H<1>,4|C<3>} +FTH C26 C[6](C[6]C[6a]C[6])(N[6]C[6]C)(H)2{1|C<2>,1|C<4>,2|C<3>,2|H<1>} +FTH C27 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6]C[6]2){1|C<2>,1|C<4>,1|N<3>,3|C<3>,4|H<1>} +FTH C28 C[6a](C[6a]C[6a,6a]C[6])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +FTH C29 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){3|C<3>} +FTH C30 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +FTH C31 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,3|H<1>} +FTH C32 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +FTH C33 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +FTH C34 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +FTH C35 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +FTH C36 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C[6])(C[6a]C[6a]H){1|C<4>,3|C<3>,4|H<1>} +FTH C37 C(C[6]C[6]2)(N) +FTH N38 N(CC[6]) +FTH HC11 H(CN[5a]HH) +FTH HC1A H(CN[5a]HH) +FTH HC1B H(CN[5a]HH) +FTH HC3 H(C[5a]N[5a]2) +FTH HC5 H(C[5a]C[5a]N[5a]) +FTH HC71 H(CC[5a]CH) +FTH HC72 H(CC[5a]CH) +FTH HC8 H(CCCN) +FTH HN9 H(NCC) +FTH H101 H(CC[6a]HN) +FTH H102 H(CC[6a]HN) +FTH HC12 H(C[6a]C[6a]2) +FTH HC13 H(C[6a]C[6a]2) +FTH HC17 H(C[6a]C[6a]2) +FTH HC18 H(C[6a]C[6a]2) +FTH H221 H(C[6]C[6]N[6]H) +FTH H222 H(C[6]C[6]N[6]H) +FTH H231 H(C[6]C[6]2H) +FTH H232 H(C[6]C[6]2H) +FTH H261 H(C[6]C[6]N[6]H) +FTH H262 H(C[6]C[6]N[6]H) +FTH HC28 H(C[6a]C[6a]2) +FTH HC29 H(C[6a]C[6a]2) +FTH HC30 H(C[6a]C[6a,6a]C[6a]) +FTH HC32 H(C[6a]C[6a,6a]C[6a]) +FTH HC33 H(C[6a]C[6a]2) +FTH HC34 H(C[6a]C[6a]2) +FTH HC35 H(C[6a]C[6a,6a]C[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FTH C1 N2 SINGLE n 1.459 0.0110 1.459 0.0110 -FTH N2 C3 SINGLE y 1.349 0.0138 1.349 0.0138 -FTH N2 C6 SINGLE y 1.374 0.0109 1.374 0.0109 -FTH C3 N4 DOUBLE y 1.314 0.0110 1.314 0.0110 -FTH N4 C5 SINGLE y 1.379 0.0100 1.379 0.0100 -FTH C5 C6 DOUBLE y 1.361 0.0117 1.361 0.0117 -FTH C6 C7 SINGLE n 1.491 0.0100 1.491 0.0100 -FTH C7 C8 SINGLE n 1.532 0.0100 1.532 0.0100 -FTH C8 N9 SINGLE n 1.466 0.0129 1.466 0.0129 -FTH C8 C19 SINGLE n 1.526 0.0126 1.526 0.0126 -FTH N9 C10 SINGLE n 1.466 0.0168 1.466 0.0168 -FTH C10 C11 SINGLE n 1.509 0.0100 1.509 0.0100 -FTH C11 C12 DOUBLE y 1.386 0.0100 1.386 0.0100 -FTH C11 C18 SINGLE y 1.386 0.0100 1.386 0.0100 -FTH C12 C13 SINGLE y 1.369 0.0100 1.369 0.0100 -FTH C13 C14 DOUBLE y 1.386 0.0100 1.386 0.0100 -FTH C14 C15 SINGLE n 1.441 0.0112 1.441 0.0112 -FTH C14 C17 SINGLE y 1.386 0.0100 1.386 0.0100 -FTH C15 N16 TRIPLE n 1.149 0.0200 1.149 0.0200 -FTH C17 C18 DOUBLE y 1.383 0.0100 1.383 0.0100 -FTH C19 O20 DOUBLE n 1.236 0.0100 1.236 0.0100 -FTH C19 N21 SINGLE n 1.356 0.0100 1.356 0.0100 -FTH N21 C22 SINGLE n 1.464 0.0100 1.464 0.0100 -FTH N21 C26 SINGLE n 1.467 0.0164 1.467 0.0164 -FTH C22 C23 SINGLE n 1.513 0.0140 1.513 0.0140 -FTH C23 C24 SINGLE n 1.499 0.0147 1.499 0.0147 -FTH C24 C25 DOUBLE n 1.364 0.0200 1.364 0.0200 -FTH C24 C37 SINGLE n 1.423 0.0200 1.423 0.0200 -FTH C25 C26 SINGLE n 1.506 0.0184 1.506 0.0184 -FTH C25 C27 SINGLE n 1.485 0.0100 1.485 0.0100 -FTH C27 C28 DOUBLE y 1.385 0.0145 1.385 0.0145 -FTH C27 C36 SINGLE y 1.433 0.0100 1.433 0.0100 -FTH C28 C29 SINGLE y 1.407 0.0100 1.407 0.0100 -FTH C29 C30 DOUBLE y 1.357 0.0100 1.357 0.0100 -FTH C30 C31 SINGLE y 1.415 0.0100 1.415 0.0100 -FTH C31 C32 SINGLE y 1.415 0.0100 1.415 0.0100 -FTH C31 C36 DOUBLE y 1.423 0.0101 1.423 0.0101 -FTH C32 C33 DOUBLE y 1.358 0.0118 1.358 0.0118 -FTH C33 C34 SINGLE y 1.402 0.0131 1.402 0.0131 -FTH C34 C35 DOUBLE y 1.365 0.0100 1.365 0.0100 -FTH C35 C36 SINGLE y 1.417 0.0100 1.417 0.0100 -FTH C37 N38 TRIPLE n 1.149 0.0200 1.149 0.0200 -FTH C1 HC11 SINGLE n 1.089 0.0100 0.969 0.0162 -FTH C1 HC1A SINGLE n 1.089 0.0100 0.969 0.0162 -FTH C1 HC1B SINGLE n 1.089 0.0100 0.969 0.0162 -FTH C3 HC3 SINGLE n 1.082 0.0130 0.941 0.0173 -FTH C5 HC5 SINGLE n 1.082 0.0130 0.942 0.0176 -FTH C7 HC71 SINGLE n 1.089 0.0100 0.982 0.0109 -FTH C7 HC72 SINGLE n 1.089 0.0100 0.982 0.0109 -FTH C8 HC8 SINGLE n 1.089 0.0100 0.984 0.0149 -FTH N9 HN9 SINGLE n 1.036 0.0160 0.875 0.0200 -FTH C10 H101 SINGLE n 1.089 0.0100 0.981 0.0172 -FTH C10 H102 SINGLE n 1.089 0.0100 0.981 0.0172 -FTH C12 HC12 SINGLE n 1.082 0.0130 0.943 0.0173 -FTH C13 HC13 SINGLE n 1.082 0.0130 0.941 0.0168 -FTH C17 HC17 SINGLE n 1.082 0.0130 0.941 0.0168 -FTH C18 HC18 SINGLE n 1.082 0.0130 0.943 0.0173 -FTH C22 H221 SINGLE n 1.089 0.0100 0.977 0.0123 -FTH C22 H222 SINGLE n 1.089 0.0100 0.977 0.0123 -FTH C23 H231 SINGLE n 1.089 0.0100 0.980 0.0165 -FTH C23 H232 SINGLE n 1.089 0.0100 0.980 0.0165 -FTH C26 H261 SINGLE n 1.089 0.0100 0.981 0.0100 -FTH C26 H262 SINGLE n 1.089 0.0100 0.981 0.0100 -FTH C28 HC28 SINGLE n 1.082 0.0130 0.943 0.0100 -FTH C29 HC29 SINGLE n 1.082 0.0130 0.944 0.0158 -FTH C30 HC30 SINGLE n 1.082 0.0130 0.944 0.0192 -FTH C32 HC32 SINGLE n 1.082 0.0130 0.944 0.0192 -FTH C33 HC33 SINGLE n 1.082 0.0130 0.944 0.0184 -FTH C34 HC34 SINGLE n 1.082 0.0130 0.944 0.0184 -FTH C35 HC35 SINGLE n 1.082 0.0130 0.944 0.0160 +FTH C1 N2 SINGLE n 1.456 0.0100 1.456 0.0100 +FTH N2 C3 SINGLE y 1.353 0.0100 1.353 0.0100 +FTH N2 C6 SINGLE y 1.381 0.0100 1.381 0.0100 +FTH C3 N4 DOUBLE y 1.314 0.0100 1.314 0.0100 +FTH N4 C5 SINGLE y 1.377 0.0100 1.377 0.0100 +FTH C5 C6 DOUBLE y 1.380 0.0200 1.380 0.0200 +FTH C6 C7 SINGLE n 1.496 0.0100 1.496 0.0100 +FTH C7 C8 SINGLE n 1.542 0.0100 1.542 0.0100 +FTH C8 N9 SINGLE n 1.463 0.0128 1.463 0.0128 +FTH C8 C19 SINGLE n 1.527 0.0138 1.527 0.0138 +FTH N9 C10 SINGLE n 1.469 0.0128 1.469 0.0128 +FTH C10 C11 SINGLE n 1.511 0.0100 1.511 0.0100 +FTH C11 C12 DOUBLE y 1.388 0.0100 1.388 0.0100 +FTH C11 C18 SINGLE y 1.388 0.0100 1.388 0.0100 +FTH C12 C13 SINGLE y 1.372 0.0100 1.372 0.0100 +FTH C13 C14 DOUBLE y 1.386 0.0113 1.386 0.0113 +FTH C14 C15 SINGLE n 1.440 0.0107 1.440 0.0107 +FTH C14 C17 SINGLE y 1.386 0.0113 1.386 0.0113 +FTH C15 N16 TRIPLE n 1.143 0.0104 1.143 0.0104 +FTH C17 C18 DOUBLE y 1.382 0.0100 1.382 0.0100 +FTH C19 O20 DOUBLE n 1.222 0.0142 1.222 0.0142 +FTH C19 N21 SINGLE n 1.356 0.0100 1.356 0.0100 +FTH N21 C22 SINGLE n 1.463 0.0100 1.463 0.0100 +FTH N21 C26 SINGLE n 1.449 0.0100 1.449 0.0100 +FTH C22 C23 SINGLE n 1.502 0.0200 1.502 0.0200 +FTH C23 C24 SINGLE n 1.496 0.0103 1.496 0.0103 +FTH C24 C25 DOUBLE n 1.353 0.0200 1.353 0.0200 +FTH C24 C37 SINGLE n 1.424 0.0116 1.424 0.0116 +FTH C25 C26 SINGLE n 1.504 0.0100 1.504 0.0100 +FTH C25 C27 SINGLE n 1.484 0.0100 1.484 0.0100 +FTH C27 C28 DOUBLE y 1.375 0.0100 1.375 0.0100 +FTH C27 C36 SINGLE y 1.437 0.0100 1.437 0.0100 +FTH C28 C29 SINGLE y 1.402 0.0155 1.402 0.0155 +FTH C29 C30 DOUBLE y 1.359 0.0120 1.359 0.0120 +FTH C30 C31 SINGLE y 1.415 0.0100 1.415 0.0100 +FTH C31 C32 SINGLE y 1.415 0.0100 1.415 0.0100 +FTH C31 C36 DOUBLE y 1.424 0.0100 1.424 0.0100 +FTH C32 C33 DOUBLE y 1.359 0.0134 1.359 0.0134 +FTH C33 C34 SINGLE y 1.402 0.0144 1.402 0.0144 +FTH C34 C35 DOUBLE y 1.365 0.0115 1.365 0.0115 +FTH C35 C36 SINGLE y 1.419 0.0114 1.419 0.0114 +FTH C37 N38 TRIPLE n 1.144 0.0144 1.144 0.0144 +FTH C1 HC11 SINGLE n 1.092 0.0100 0.972 0.0165 +FTH C1 HC1A SINGLE n 1.092 0.0100 0.972 0.0165 +FTH C1 HC1B SINGLE n 1.092 0.0100 0.972 0.0165 +FTH C3 HC3 SINGLE n 1.085 0.0150 0.953 0.0200 +FTH C5 HC5 SINGLE n 1.085 0.0150 0.929 0.0143 +FTH C7 HC71 SINGLE n 1.092 0.0100 0.981 0.0100 +FTH C7 HC72 SINGLE n 1.092 0.0100 0.981 0.0100 +FTH C8 HC8 SINGLE n 1.092 0.0100 0.985 0.0119 +FTH N9 HN9 SINGLE n 1.018 0.0520 0.903 0.0200 +FTH C10 H101 SINGLE n 1.092 0.0100 0.983 0.0132 +FTH C10 H102 SINGLE n 1.092 0.0100 0.983 0.0132 +FTH C12 HC12 SINGLE n 1.085 0.0150 0.944 0.0143 +FTH C13 HC13 SINGLE n 1.085 0.0150 0.943 0.0163 +FTH C17 HC17 SINGLE n 1.085 0.0150 0.943 0.0163 +FTH C18 HC18 SINGLE n 1.085 0.0150 0.944 0.0143 +FTH C22 H221 SINGLE n 1.092 0.0100 0.976 0.0119 +FTH C22 H222 SINGLE n 1.092 0.0100 0.976 0.0119 +FTH C23 H231 SINGLE n 1.092 0.0100 0.980 0.0174 +FTH C23 H232 SINGLE n 1.092 0.0100 0.980 0.0174 +FTH C26 H261 SINGLE n 1.092 0.0100 0.979 0.0132 +FTH C26 H262 SINGLE n 1.092 0.0100 0.979 0.0132 +FTH C28 HC28 SINGLE n 1.085 0.0150 0.942 0.0182 +FTH C29 HC29 SINGLE n 1.085 0.0150 0.944 0.0162 +FTH C30 HC30 SINGLE n 1.085 0.0150 0.944 0.0200 +FTH C32 HC32 SINGLE n 1.085 0.0150 0.944 0.0200 +FTH C33 HC33 SINGLE n 1.085 0.0150 0.944 0.0200 +FTH C34 HC34 SINGLE n 1.085 0.0150 0.944 0.0200 +FTH C35 HC35 SINGLE n 1.085 0.0150 0.944 0.0171 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -174,126 +246,127 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FTH N2 C1 HC11 109.424 1.50 -FTH N2 C1 HC1A 109.424 1.50 -FTH N2 C1 HC1B 109.424 1.50 -FTH HC11 C1 HC1A 109.448 1.52 -FTH HC11 C1 HC1B 109.448 1.52 -FTH HC1A C1 HC1B 109.448 1.52 -FTH C1 N2 C3 125.792 1.50 -FTH C1 N2 C6 126.626 1.50 -FTH C3 N2 C6 107.582 2.04 -FTH N2 C3 N4 110.787 1.50 -FTH N2 C3 HC3 124.088 1.54 -FTH N4 C3 HC3 125.126 1.50 -FTH C3 N4 C5 105.051 1.50 -FTH N4 C5 C6 109.268 1.50 -FTH N4 C5 HC5 124.857 2.11 -FTH C6 C5 HC5 125.875 1.50 -FTH N2 C6 C5 107.312 2.30 -FTH N2 C6 C7 122.430 2.12 -FTH C5 C6 C7 130.258 1.50 -FTH C6 C7 C8 113.227 1.82 -FTH C6 C7 HC71 108.808 1.50 -FTH C6 C7 HC72 108.808 1.50 -FTH C8 C7 HC71 108.816 1.50 -FTH C8 C7 HC72 108.816 1.50 -FTH HC71 C7 HC72 107.541 1.50 -FTH C7 C8 N9 109.925 1.50 -FTH C7 C8 C19 110.020 1.88 -FTH C7 C8 HC8 108.480 1.50 -FTH N9 C8 C19 110.395 1.96 -FTH N9 C8 HC8 108.712 1.50 -FTH C19 C8 HC8 108.676 1.50 -FTH C8 N9 C10 112.615 2.70 -FTH C8 N9 HN9 106.958 3.00 -FTH C10 N9 HN9 110.633 2.02 -FTH N9 C10 C11 114.140 1.94 -FTH N9 C10 H101 108.705 1.50 -FTH N9 C10 H102 108.705 1.50 -FTH C11 C10 H101 109.073 1.50 -FTH C11 C10 H102 109.073 1.50 -FTH H101 C10 H102 107.860 1.50 -FTH C10 C11 C12 120.744 1.50 -FTH C10 C11 C18 120.744 1.50 -FTH C12 C11 C18 118.513 1.50 -FTH C11 C12 C13 120.926 1.50 -FTH C11 C12 HC12 119.523 1.50 -FTH C13 C12 HC12 119.551 1.50 -FTH C12 C13 C14 119.789 1.50 -FTH C12 C13 HC13 119.843 1.50 -FTH C14 C13 HC13 120.368 1.50 -FTH C13 C14 C15 119.971 1.50 -FTH C13 C14 C17 120.058 1.50 -FTH C15 C14 C17 119.971 1.50 -FTH C14 C15 N16 177.968 1.50 -FTH C14 C17 C18 119.789 1.50 -FTH C14 C17 HC17 120.368 1.50 -FTH C18 C17 HC17 119.843 1.50 -FTH C11 C18 C17 120.926 1.50 -FTH C11 C18 HC18 119.523 1.50 -FTH C17 C18 HC18 119.551 1.50 -FTH C8 C19 O20 120.623 1.74 -FTH C8 C19 N21 117.572 1.61 -FTH O20 C19 N21 121.805 1.50 -FTH C19 N21 C22 122.769 3.00 -FTH C19 N21 C26 122.459 2.86 -FTH C22 N21 C26 114.772 1.50 -FTH N21 C22 C23 110.220 1.50 -FTH N21 C22 H221 109.413 1.50 -FTH N21 C22 H222 109.413 1.50 -FTH C23 C22 H221 109.433 1.50 -FTH C23 C22 H222 109.433 1.50 -FTH H221 C22 H222 108.159 1.50 -FTH C22 C23 C24 112.021 2.38 -FTH C22 C23 H231 109.393 1.50 -FTH C22 C23 H232 109.393 1.50 -FTH C24 C23 H231 109.179 1.50 -FTH C24 C23 H232 109.179 1.50 -FTH H231 C23 H232 108.616 1.50 -FTH C23 C24 C25 121.125 3.00 -FTH C23 C24 C37 119.100 2.34 -FTH C25 C24 C37 119.789 2.38 -FTH C24 C25 C26 120.607 3.00 -FTH C24 C25 C27 121.328 2.15 -FTH C26 C25 C27 118.065 2.31 -FTH N21 C26 C25 111.725 2.77 -FTH N21 C26 H261 109.288 1.50 -FTH N21 C26 H262 109.288 1.50 -FTH C25 C26 H261 108.949 1.50 -FTH C25 C26 H262 108.949 1.50 -FTH H261 C26 H262 107.855 1.50 -FTH C25 C27 C28 121.722 1.50 -FTH C25 C27 C36 119.189 3.00 -FTH C28 C27 C36 119.088 1.50 -FTH C27 C28 C29 121.856 1.50 -FTH C27 C28 HC28 119.096 1.50 -FTH C29 C28 HC28 119.048 1.50 -FTH C28 C29 C30 119.728 1.50 -FTH C28 C29 HC29 120.226 1.50 -FTH C30 C29 HC29 120.045 1.50 -FTH C29 C30 C31 120.976 1.50 -FTH C29 C30 HC30 119.624 1.50 -FTH C31 C30 HC30 119.396 1.50 -FTH C30 C31 C32 121.353 1.50 -FTH C30 C31 C36 119.335 1.50 -FTH C32 C31 C36 119.312 1.50 -FTH C31 C32 C33 120.949 1.50 -FTH C31 C32 HC32 119.412 1.50 -FTH C33 C32 HC32 119.640 1.50 -FTH C32 C33 C34 120.353 1.50 -FTH C32 C33 HC33 119.851 1.50 -FTH C34 C33 HC33 119.795 1.50 -FTH C33 C34 C35 120.353 1.50 -FTH C33 C34 HC34 119.795 1.50 -FTH C35 C34 HC34 119.851 1.50 -FTH C34 C35 C36 121.287 1.50 -FTH C34 C35 HC35 119.489 1.50 -FTH C36 C35 HC35 119.224 1.50 -FTH C27 C36 C31 119.020 1.50 -FTH C27 C36 C35 123.232 1.50 -FTH C31 C36 C35 117.748 1.50 -FTH C24 C37 N38 177.512 1.74 +FTH N2 C1 HC11 109.456 1.50 +FTH N2 C1 HC1A 109.456 1.50 +FTH N2 C1 HC1B 109.456 1.50 +FTH HC11 C1 HC1A 109.457 2.81 +FTH HC11 C1 HC1B 109.457 2.81 +FTH HC1A C1 HC1B 109.457 2.81 +FTH C1 N2 C3 125.153 2.62 +FTH C1 N2 C6 127.587 1.50 +FTH C3 N2 C6 107.260 1.50 +FTH N2 C3 N4 112.282 1.50 +FTH N2 C3 HC3 123.246 1.50 +FTH N4 C3 HC3 124.471 2.31 +FTH C3 N4 C5 104.600 1.50 +FTH N4 C5 C6 111.080 1.50 +FTH N4 C5 HC5 124.698 3.00 +FTH C6 C5 HC5 124.222 1.50 +FTH N2 C6 C5 104.777 1.50 +FTH N2 C6 C7 123.327 1.50 +FTH C5 C6 C7 131.896 1.50 +FTH C6 C7 C8 113.709 3.00 +FTH C6 C7 HC71 108.865 1.50 +FTH C6 C7 HC72 108.865 1.50 +FTH C8 C7 HC71 108.775 1.50 +FTH C8 C7 HC72 108.775 1.50 +FTH HC71 C7 HC72 107.622 1.50 +FTH C7 C8 N9 109.422 2.02 +FTH C7 C8 C19 109.711 3.00 +FTH C7 C8 HC8 108.485 2.25 +FTH N9 C8 C19 110.247 2.80 +FTH N9 C8 HC8 108.850 1.50 +FTH C19 C8 HC8 108.564 1.55 +FTH C8 N9 C10 112.451 3.00 +FTH C8 N9 HN9 107.482 3.00 +FTH C10 N9 HN9 109.997 3.00 +FTH N9 C10 C11 112.700 3.00 +FTH N9 C10 H101 109.018 1.50 +FTH N9 C10 H102 109.018 1.50 +FTH C11 C10 H101 109.042 1.50 +FTH C11 C10 H102 109.042 1.50 +FTH H101 C10 H102 107.905 1.50 +FTH C10 C11 C12 120.719 1.67 +FTH C10 C11 C18 120.719 1.67 +FTH C12 C11 C18 118.562 1.50 +FTH C11 C12 C13 120.913 1.50 +FTH C11 C12 HC12 119.530 1.50 +FTH C13 C12 HC12 119.557 1.50 +FTH C12 C13 C14 119.763 1.50 +FTH C12 C13 HC13 119.880 1.50 +FTH C14 C13 HC13 120.357 1.50 +FTH C13 C14 C15 119.957 1.50 +FTH C13 C14 C17 120.087 1.50 +FTH C15 C14 C17 119.957 1.50 +FTH C14 C15 N16 180.000 3.00 +FTH C14 C17 C18 119.763 1.50 +FTH C14 C17 HC17 120.357 1.50 +FTH C18 C17 HC17 119.880 1.50 +FTH C11 C18 C17 120.913 1.50 +FTH C11 C18 HC18 119.530 1.50 +FTH C17 C18 HC18 119.557 1.50 +FTH C8 C19 O20 120.397 2.68 +FTH C8 C19 N21 117.640 3.00 +FTH O20 C19 N21 121.963 1.57 +FTH C19 N21 C22 122.789 3.00 +FTH C19 N21 C26 122.409 3.00 +FTH C22 N21 C26 114.802 3.00 +FTH N21 C22 C23 109.742 1.50 +FTH N21 C22 H221 109.511 1.50 +FTH N21 C22 H222 109.511 1.50 +FTH C23 C22 H221 109.232 1.50 +FTH C23 C22 H222 109.232 1.50 +FTH H221 C22 H222 108.220 1.50 +FTH C22 C23 C24 112.013 3.00 +FTH C22 C23 H231 109.629 1.50 +FTH C22 C23 H232 109.629 1.50 +FTH C24 C23 H231 109.061 1.50 +FTH C24 C23 H232 109.061 1.50 +FTH H231 C23 H232 107.732 3.00 +FTH C23 C24 C25 121.415 3.00 +FTH C23 C24 C37 118.428 3.00 +FTH C25 C24 C37 120.157 3.00 +FTH C24 C25 C26 120.297 3.00 +FTH C24 C25 C27 122.143 3.00 +FTH C26 C25 C27 117.560 3.00 +FTH N21 C26 C25 111.395 3.00 +FTH N21 C26 H261 109.267 1.50 +FTH N21 C26 H262 109.267 1.50 +FTH C25 C26 H261 109.016 1.50 +FTH C25 C26 H262 109.016 1.50 +FTH H261 C26 H262 107.775 3.00 +FTH C25 C27 C28 121.580 1.50 +FTH C25 C27 C36 119.635 3.00 +FTH C28 C27 C36 118.786 1.50 +FTH C27 C28 C29 121.743 1.50 +FTH C27 C28 HC28 119.108 1.50 +FTH C29 C28 HC28 119.150 1.50 +FTH C28 C29 C30 119.872 1.50 +FTH C28 C29 HC29 120.143 1.50 +FTH C30 C29 HC29 119.985 1.50 +FTH C29 C30 C31 120.995 1.50 +FTH C29 C30 HC30 119.621 1.50 +FTH C31 C30 HC30 119.384 1.50 +FTH C30 C31 C32 121.251 1.51 +FTH C30 C31 C36 119.397 1.50 +FTH C32 C31 C36 119.352 1.50 +FTH C31 C32 C33 120.959 1.50 +FTH C31 C32 HC32 119.398 1.50 +FTH C33 C32 HC32 119.634 1.50 +FTH C32 C33 C34 120.378 1.50 +FTH C32 C33 HC33 119.826 1.50 +FTH C34 C33 HC33 119.796 1.50 +FTH C33 C34 C35 120.378 1.50 +FTH C33 C34 HC34 119.796 1.50 +FTH C35 C34 HC34 119.826 1.50 +FTH C34 C35 C36 121.295 1.50 +FTH C34 C35 HC35 119.458 1.50 +FTH C36 C35 HC35 119.247 1.50 +FTH C27 C36 C31 119.207 1.50 +FTH C27 C36 C35 123.147 1.54 +FTH C31 C36 C35 117.646 1.50 +FTH C24 C37 N38 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -304,45 +377,44 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FTH sp2_sp3_19 C3 N2 C1 HC11 150.000 10.0 6 -FTH const_sp2_sp2_3 C10 C11 C12 C13 180.000 5.0 2 -FTH const_79 C10 C11 C18 C17 180.000 10.0 2 -FTH const_sp2_sp2_5 C11 C12 C13 C14 0.000 5.0 2 -FTH const_10 C12 C13 C14 C15 180.000 10.0 2 -FTH other_tor_1 N16 C15 C14 C13 90.000 10.0 1 -FTH const_15 C15 C14 C17 C18 180.000 10.0 2 -FTH const_17 C14 C17 C18 C11 0.000 10.0 2 -FTH sp2_sp2_5 C8 C19 N21 C22 180.000 5.0 2 -FTH const_62 N4 C3 N2 C1 180.000 10.0 2 -FTH const_76 C7 C6 N2 C1 0.000 10.0 2 -FTH sp2_sp3_4 C19 N21 C22 C23 180.000 10.0 6 -FTH sp2_sp3_46 C19 N21 C26 C25 180.000 10.0 6 -FTH sp3_sp3_1 N21 C22 C23 C24 -60.000 10.0 3 -FTH sp2_sp3_10 C37 C24 C23 C22 180.000 10.0 6 -FTH sp2_sp2_3 C37 C24 C25 C26 180.000 5.0 2 -FTH other_tor_3 N38 C37 C24 C23 90.000 10.0 1 -FTH sp2_sp3_13 C24 C25 C26 N21 0.000 10.0 6 -FTH sp2_sp2_11 C24 C25 C27 C28 0.000 5.0 2 -FTH const_23 C25 C27 C28 C29 180.000 10.0 2 -FTH const_83 C25 C27 C36 C31 180.000 10.0 2 -FTH const_25 C27 C28 C29 C30 0.000 10.0 2 -FTH const_29 C28 C29 C30 C31 0.000 10.0 2 -FTH const_34 C29 C30 C31 C32 180.000 10.0 2 -FTH const_65 N2 C3 N4 C5 0.000 10.0 2 -FTH const_43 C30 C31 C32 C33 180.000 10.0 2 -FTH const_37 C30 C31 C36 C27 0.000 10.0 2 -FTH const_45 C31 C32 C33 C34 0.000 10.0 2 -FTH const_49 C32 C33 C34 C35 0.000 10.0 2 -FTH const_53 C33 C34 C35 C36 0.000 10.0 2 -FTH const_58 C34 C35 C36 C27 180.000 10.0 2 -FTH const_67 C6 C5 N4 C3 0.000 10.0 2 -FTH const_70 N4 C5 C6 C7 180.000 10.0 2 -FTH sp2_sp3_26 N2 C6 C7 C8 -90.000 10.0 6 -FTH sp3_sp3_10 C6 C7 C8 N9 180.000 10.0 3 -FTH sp2_sp3_31 O20 C19 C8 C7 0.000 10.0 6 -FTH sp3_sp3_20 C7 C8 N9 C10 -60.000 10.0 3 -FTH sp3_sp3_25 C11 C10 N9 C8 180.000 10.0 3 -FTH sp2_sp3_38 C12 C11 C10 N9 -90.000 10.0 6 +FTH sp2_sp3_1 C3 N2 C1 HC11 150.000 20.0 6 +FTH const_0 C10 C11 C12 C13 180.000 0.0 1 +FTH const_1 C10 C11 C18 C17 180.000 0.0 1 +FTH const_2 C11 C12 C13 C14 0.000 0.0 1 +FTH const_3 C12 C13 C14 C15 180.000 0.0 1 +FTH const_4 C15 C14 C17 C18 180.000 0.0 1 +FTH const_5 C14 C17 C18 C11 0.000 0.0 1 +FTH sp2_sp2_1 C8 C19 N21 C22 180.000 5.0 2 +FTH const_6 N4 C3 N2 C1 180.000 0.0 1 +FTH const_7 C7 C6 N2 C1 0.000 0.0 1 +FTH sp2_sp3_2 C19 N21 C22 C23 180.000 20.0 6 +FTH sp2_sp3_3 C19 N21 C26 C25 180.000 20.0 6 +FTH sp3_sp3_1 N21 C22 C23 C24 -60.000 10.0 3 +FTH sp2_sp3_4 C37 C24 C23 C22 180.000 20.0 6 +FTH sp2_sp2_2 C37 C24 C25 C26 180.000 5.0 1 +FTH sp2_sp3_5 C24 C25 C26 N21 0.000 20.0 6 +FTH sp2_sp2_3 C24 C25 C27 C28 0.000 5.0 2 +FTH const_8 C25 C27 C28 C29 180.000 0.0 1 +FTH const_9 C25 C27 C36 C31 180.000 0.0 1 +FTH const_10 C27 C28 C29 C30 0.000 0.0 1 +FTH const_11 C28 C29 C30 C31 0.000 0.0 1 +FTH const_12 C29 C30 C31 C32 180.000 0.0 1 +FTH const_13 N2 C3 N4 C5 0.000 0.0 1 +FTH const_14 C30 C31 C32 C33 180.000 0.0 1 +FTH const_15 C30 C31 C36 C27 0.000 0.0 1 +FTH const_16 C31 C32 C33 C34 0.000 0.0 1 +FTH const_17 C32 C33 C34 C35 0.000 0.0 1 +FTH const_18 C33 C34 C35 C36 0.000 0.0 1 +FTH const_19 C34 C35 C36 C27 180.000 0.0 1 +FTH const_20 C6 C5 N4 C3 0.000 0.0 1 +FTH const_21 N4 C5 C6 C7 180.000 0.0 1 +FTH sp2_sp3_6 N2 C6 C7 C8 -90.000 20.0 6 +FTH sp3_sp3_2 C6 C7 C8 N9 180.000 10.0 3 +FTH sp2_sp3_7 O20 C19 C8 C7 0.000 20.0 6 +FTH sp3_sp3_3 C7 C8 N9 C10 -60.000 10.0 3 +FTH sp3_sp3_4 C11 C10 N9 C8 180.000 10.0 3 +FTH sp2_sp3_8 C12 C11 C10 N9 -90.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -351,87 +423,131 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -FTH chir_1 C8 N9 C19 C7 positive -FTH chir_2 N9 C8 C10 HN9 both +FTH chir_1 C8 N9 C19 C7 positive +FTH chir_2 N9 C8 C10 HN9 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FTH plan-1 C25 0.020 -FTH plan-1 C27 0.020 -FTH plan-1 C28 0.020 -FTH plan-1 C29 0.020 -FTH plan-1 C30 0.020 -FTH plan-1 C31 0.020 -FTH plan-1 C32 0.020 -FTH plan-1 C33 0.020 -FTH plan-1 C34 0.020 -FTH plan-1 C35 0.020 -FTH plan-1 C36 0.020 -FTH plan-1 HC28 0.020 -FTH plan-1 HC29 0.020 -FTH plan-1 HC30 0.020 -FTH plan-1 HC32 0.020 -FTH plan-1 HC33 0.020 -FTH plan-1 HC34 0.020 -FTH plan-1 HC35 0.020 -FTH plan-2 C10 0.020 -FTH plan-2 C11 0.020 -FTH plan-2 C12 0.020 -FTH plan-2 C13 0.020 -FTH plan-2 C14 0.020 -FTH plan-2 C15 0.020 -FTH plan-2 C17 0.020 -FTH plan-2 C18 0.020 -FTH plan-2 HC12 0.020 -FTH plan-2 HC13 0.020 -FTH plan-2 HC17 0.020 -FTH plan-2 HC18 0.020 -FTH plan-3 C1 0.020 -FTH plan-3 C3 0.020 -FTH plan-3 C5 0.020 -FTH plan-3 C6 0.020 -FTH plan-3 C7 0.020 -FTH plan-3 HC3 0.020 -FTH plan-3 HC5 0.020 -FTH plan-3 N2 0.020 -FTH plan-3 N4 0.020 -FTH plan-4 C19 0.020 -FTH plan-4 C8 0.020 -FTH plan-4 N21 0.020 -FTH plan-4 O20 0.020 -FTH plan-5 C19 0.020 -FTH plan-5 C22 0.020 -FTH plan-5 C26 0.020 -FTH plan-5 N21 0.020 -FTH plan-6 C23 0.020 -FTH plan-6 C24 0.020 -FTH plan-6 C25 0.020 -FTH plan-6 C37 0.020 -FTH plan-7 C24 0.020 -FTH plan-7 C25 0.020 -FTH plan-7 C26 0.020 -FTH plan-7 C27 0.020 +FTH plan-1 C10 0.020 +FTH plan-1 C11 0.020 +FTH plan-1 C12 0.020 +FTH plan-1 C13 0.020 +FTH plan-1 C14 0.020 +FTH plan-1 C15 0.020 +FTH plan-1 C17 0.020 +FTH plan-1 C18 0.020 +FTH plan-1 HC12 0.020 +FTH plan-1 HC13 0.020 +FTH plan-1 HC17 0.020 +FTH plan-1 HC18 0.020 +FTH plan-2 C1 0.020 +FTH plan-2 C3 0.020 +FTH plan-2 C5 0.020 +FTH plan-2 C6 0.020 +FTH plan-2 C7 0.020 +FTH plan-2 HC3 0.020 +FTH plan-2 HC5 0.020 +FTH plan-2 N2 0.020 +FTH plan-2 N4 0.020 +FTH plan-3 C25 0.020 +FTH plan-3 C27 0.020 +FTH plan-3 C28 0.020 +FTH plan-3 C29 0.020 +FTH plan-3 C30 0.020 +FTH plan-3 C31 0.020 +FTH plan-3 C32 0.020 +FTH plan-3 C35 0.020 +FTH plan-3 C36 0.020 +FTH plan-3 HC28 0.020 +FTH plan-3 HC29 0.020 +FTH plan-3 HC30 0.020 +FTH plan-4 C27 0.020 +FTH plan-4 C30 0.020 +FTH plan-4 C31 0.020 +FTH plan-4 C32 0.020 +FTH plan-4 C33 0.020 +FTH plan-4 C34 0.020 +FTH plan-4 C35 0.020 +FTH plan-4 C36 0.020 +FTH plan-4 HC32 0.020 +FTH plan-4 HC33 0.020 +FTH plan-4 HC34 0.020 +FTH plan-4 HC35 0.020 +FTH plan-5 C19 0.020 +FTH plan-5 C8 0.020 +FTH plan-5 N21 0.020 +FTH plan-5 O20 0.020 +FTH plan-6 C19 0.020 +FTH plan-6 C22 0.020 +FTH plan-6 C26 0.020 +FTH plan-6 N21 0.020 +FTH plan-7 C23 0.020 +FTH plan-7 C24 0.020 +FTH plan-7 C25 0.020 +FTH plan-7 C37 0.020 +FTH plan-8 C24 0.020 +FTH plan-8 C25 0.020 +FTH plan-8 C26 0.020 +FTH plan-8 C27 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FTH ring-1 C11 YES +FTH ring-1 C12 YES +FTH ring-1 C13 YES +FTH ring-1 C14 YES +FTH ring-1 C17 YES +FTH ring-1 C18 YES +FTH ring-2 N2 YES +FTH ring-2 C3 YES +FTH ring-2 N4 YES +FTH ring-2 C5 YES +FTH ring-2 C6 YES +FTH ring-3 N21 NO +FTH ring-3 C22 NO +FTH ring-3 C23 NO +FTH ring-3 C24 NO +FTH ring-3 C25 NO +FTH ring-3 C26 NO +FTH ring-4 C27 YES +FTH ring-4 C28 YES +FTH ring-4 C29 YES +FTH ring-4 C30 YES +FTH ring-4 C31 YES +FTH ring-4 C36 YES +FTH ring-5 C31 YES +FTH ring-5 C32 YES +FTH ring-5 C33 YES +FTH ring-5 C34 YES +FTH ring-5 C35 YES +FTH ring-5 C36 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -FTH SMILES ACDLabs 10.04 N#CC5=C(c2c1ccccc1ccc2)CN(C(=O)C(NCc3ccc(C#N)cc3)Cc4cncn4C)CC5 -FTH SMILES_CANONICAL CACTVS 3.341 Cn1cncc1C[C@H](NCc2ccc(cc2)C#N)C(=O)N3CCC(=C(C3)c4cccc5ccccc45)C#N -FTH SMILES CACTVS 3.341 Cn1cncc1C[CH](NCc2ccc(cc2)C#N)C(=O)N3CCC(=C(C3)c4cccc5ccccc45)C#N -FTH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1cncc1C[C@@H](C(=O)N2CCC(=C(C2)c3cccc4c3cccc4)C#N)NCc5ccc(cc5)C#N -FTH SMILES "OpenEye OEToolkits" 1.5.0 Cn1cncc1CC(C(=O)N2CCC(=C(C2)c3cccc4c3cccc4)C#N)NCc5ccc(cc5)C#N -FTH InChI InChI 1.03 InChI=1S/C31H28N6O/c1-36-21-34-19-26(36)15-30(35-18-23-11-9-22(16-32)10-12-23)31(38)37-14-13-25(17-33)29(20-37)28-8-4-6-24-5-2-3-7-27(24)28/h2-12,19,21,30,35H,13-15,18,20H2,1H3/t30-/m0/s1 -FTH InChIKey InChI 1.03 ADDOXKIOPBTSEG-PMERELPUSA-N +FTH SMILES ACDLabs 10.04 "N#CC5=C(c2c1ccccc1ccc2)CN(C(=O)C(NCc3ccc(C#N)cc3)Cc4cncn4C)CC5" +FTH SMILES_CANONICAL CACTVS 3.341 "Cn1cncc1C[C@H](NCc2ccc(cc2)C#N)C(=O)N3CCC(=C(C3)c4cccc5ccccc45)C#N" +FTH SMILES CACTVS 3.341 "Cn1cncc1C[CH](NCc2ccc(cc2)C#N)C(=O)N3CCC(=C(C3)c4cccc5ccccc45)C#N" +FTH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cn1cncc1C[C@@H](C(=O)N2CCC(=C(C2)c3cccc4c3cccc4)C#N)NCc5ccc(cc5)C#N" +FTH SMILES "OpenEye OEToolkits" 1.5.0 "Cn1cncc1CC(C(=O)N2CCC(=C(C2)c3cccc4c3cccc4)C#N)NCc5ccc(cc5)C#N" +FTH InChI InChI 1.03 "InChI=1S/C31H28N6O/c1-36-21-34-19-26(36)15-30(35-18-23-11-9-22(16-32)10-12-23)31(38)37-14-13-25(17-33)29(20-37)28-8-4-6-24-5-2-3-7-27(24)28/h2-12,19,21,30,35H,13-15,18,20H2,1H3/t30-/m0/s1" +FTH InChIKey InChI 1.03 ADDOXKIOPBTSEG-PMERELPUSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FTH acedrg 243 "dictionary generator" -FTH acedrg_database 11 "data source" -FTH rdkit 2017.03.2 "Chemoinformatics tool" -FTH refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FTH acedrg 326 "dictionary generator" +FTH acedrg_database 12 "data source" +FTH rdkit 2023.03.3 "Chemoinformatics tool" +FTH servalcat 0.4.120 'optimization tool' diff --git a/f/FTI.cif b/f/FTI.cif index 5f5e523c9..e1f764a1a 100644 --- a/f/FTI.cif +++ b/f/FTI.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,149 +7,214 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FTI FTI 1-{2-[3-(4-CYANO-BENZYL)-3H-IMIDAZOL-4-YL]-ACETYL}-5-NAPHTHALEN-1-YL-1,2,3,6-TETRAHYDRO-PYRIDINE-4-CARBONITRILE NON-POLYMER 58 35 . -# +FTI FTI "1-{2-[3-(4-CYANO-BENZYL)-3H-IMIDAZOL-4-YL]-ACETYL}-5-NAPHTHALEN-1-YL-1,2,3,6-TETRAHYDRO-PYRIDINE-4-CARBONITRILE" NON-POLYMER 58 35 . + data_comp_FTI -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FTI C1 C CH2 0 48.355 51.489 -2.498 -FTI C2 C CH2 0 48.340 50.031 -2.067 -FTI N1 N NR6 0 48.618 49.860 -0.630 -FTI C3 C CH2 0 49.193 51.042 0.066 -FTI C4 C CR6 0 50.088 51.877 -0.821 -FTI C5 C CR6 0 51.428 52.285 -0.319 -FTI C6 C CR66 0 52.612 51.550 -0.684 -FTI C7 C CR66 0 53.876 51.984 -0.171 -FTI C8 C CR16 0 53.935 53.118 0.679 -FTI C9 C CR16 0 52.811 53.803 1.018 -FTI C10 C CR16 0 51.559 53.387 0.520 -FTI C11 C CR16 0 55.053 51.275 -0.521 -FTI C12 C C 0 48.447 48.686 0.038 -FTI C13 C CR16 0 52.610 50.406 -1.533 -FTI C14 C CR16 0 54.999 50.187 -1.336 -FTI C15 C CR16 0 53.766 49.747 -1.849 -FTI C16 C CH2 0 51.104 46.626 0.750 -FTI N2 N NRD5 0 51.355 46.568 -2.851 -FTI C17 C CR15 0 51.837 46.431 -1.633 -FTI N3 N NR5 0 50.908 46.692 -0.699 -FTI C18 C CR5 0 49.729 47.016 -1.381 -FTI C19 C CR15 0 50.032 46.930 -2.705 -FTI C20 C CH2 0 48.414 47.374 -0.748 -FTI C21 C CR16 0 51.664 48.771 1.960 -FTI C22 C CR6 0 52.096 47.640 1.274 -FTI C23 C CR16 0 53.463 47.453 1.098 -FTI C24 C CR16 0 54.370 48.367 1.576 -FTI C25 C CR6 0 53.922 49.493 2.254 -FTI C26 C CR16 0 52.561 49.691 2.444 -FTI C27 C CSP 0 54.868 50.456 2.760 -FTI N4 N NSP 0 55.596 51.241 3.176 -FTI C28 C CR6 0 49.624 52.167 -2.073 -FTI O1 O O 0 48.257 48.656 1.253 -FTI C29 C CSP 0 50.314 53.033 -2.972 -FTI N5 N NSP 0 50.889 53.690 -3.719 -FTI HC1A H H 0 48.276 51.539 -3.473 -FTI HC12 H H 0 47.590 51.955 -2.100 -FTI HC2A H H 0 47.465 49.647 -2.271 -FTI HC22 H H 0 49.009 49.543 -2.584 -FTI HC31 H H 0 49.713 50.746 0.844 -FTI HC32 H H 0 48.462 51.607 0.396 -FTI HC8 H H 0 54.771 53.400 1.014 -FTI HC9 H H 0 52.870 54.555 1.585 -FTI HC10 H H 0 50.787 53.871 0.764 -FTI HC11 H H 0 55.885 51.563 -0.182 -FTI HC13 H H 0 51.795 50.093 -1.889 -FTI HC14 H H 0 55.792 49.725 -1.559 -FTI HC15 H H 0 53.737 48.991 -2.414 -FTI H161 H H 0 51.424 45.726 0.978 -FTI H162 H H 0 50.244 46.757 1.200 -FTI HC17 H H 0 52.723 46.187 -1.433 -FTI HC19 H H 0 49.440 47.098 -3.418 -FTI H201 H H 0 47.728 47.430 -1.444 -FTI H202 H H 0 48.153 46.651 -0.141 -FTI HC21 H H 0 50.743 48.910 2.093 -FTI HC23 H H 0 53.773 46.691 0.638 -FTI HC24 H H 0 55.291 48.226 1.443 -FTI HC26 H H 0 52.249 50.451 2.902 +FTI C1 C1 C CH2 0 48.693 50.789 -2.890 +FTI C2 C2 C CH2 0 47.645 50.311 -1.897 +FTI N1 N1 N NH0 0 48.236 50.034 -0.570 +FTI C3 C3 C CH2 0 48.929 51.213 -0.055 +FTI C4 C4 C CR6 0 50.093 51.606 -0.936 +FTI C5 C5 C CR6 0 51.371 52.055 -0.303 +FTI C6 C6 C CR66 0 52.661 51.549 -0.720 +FTI C7 C7 C CR66 0 53.838 52.057 -0.094 +FTI C8 C8 C CR16 0 53.728 53.076 0.878 +FTI C9 C9 C CR16 0 52.518 53.571 1.231 +FTI C10 C10 C CR16 0 51.356 53.076 0.627 +FTI C11 C11 C CR16 0 55.108 51.551 -0.460 +FTI C12 C12 C C 0 48.288 48.870 0.138 +FTI C13 C13 C CR16 0 52.850 50.508 -1.677 +FTI C14 C14 C CR16 0 55.230 50.579 -1.396 +FTI C15 C15 C CR16 0 54.092 50.051 -2.010 +FTI C16 C16 C CH2 0 51.172 46.651 0.699 +FTI N2 N2 N N20 0 51.203 47.026 -2.910 +FTI C17 C17 C CR15 0 51.751 46.760 -1.745 +FTI N3 N3 N NH0 0 50.872 46.882 -0.714 +FTI C18 C18 C CR5 0 49.645 47.259 -1.277 +FTI C19 C19 C CR15 0 49.891 47.334 -2.628 +FTI C20 C20 C CH2 0 48.338 47.523 -0.594 +FTI C21 C21 C CR16 0 51.793 48.822 1.814 +FTI C22 C22 C CR6 0 52.193 47.618 1.263 +FTI C23 C23 C CR16 0 53.543 47.315 1.238 +FTI C24 C24 C CR16 0 54.473 48.186 1.746 +FTI C25 C25 C CR6 0 54.058 49.388 2.296 +FTI C26 C26 C CR16 0 52.710 49.704 2.328 +FTI C27 C27 C CSP 0 55.027 50.309 2.832 +FTI N4 N4 N NSP 0 55.796 51.040 3.258 +FTI C28 C28 C CR6 0 49.800 51.608 -2.292 +FTI O1 O1 O O 0 48.220 48.862 1.370 +FTI C29 C29 C CSP 0 50.583 52.334 -3.236 +FTI N5 N5 N NSP 0 51.211 52.918 -3.993 +FTI HC1A HC1A H H 0 48.255 51.317 -3.590 +FTI HC12 HC12 H H 0 49.086 50.015 -3.344 +FTI HC2A HC2A H H 0 47.216 49.510 -2.251 +FTI HC22 HC22 H H 0 46.956 50.998 -1.810 +FTI HC31 HC31 H H 0 49.260 51.043 0.850 +FTI HC32 HC32 H H 0 48.305 51.966 0.008 +FTI HC8 HC8 H H 0 54.509 53.416 1.285 +FTI HC9 HC9 H H 0 52.459 54.253 1.881 +FTI HC10 HC10 H H 0 50.528 53.438 0.893 +FTI HC11 HC11 H H 0 55.882 51.908 -0.054 +FTI HC13 HC13 H H 0 52.103 50.132 -2.106 +FTI HC14 HC14 H H 0 56.086 50.256 -1.632 +FTI HC15 HC15 H H 0 54.182 49.370 -2.658 +FTI H161 H161 H H 0 51.508 45.733 0.800 +FTI H162 H162 H H 0 50.346 46.712 1.224 +FTI HC17 HC17 H H 0 52.663 46.511 -1.623 +FTI HC19 HC19 H H 0 49.254 47.568 -3.262 +FTI H201 H201 H H 0 47.619 47.476 -1.256 +FTI H202 H202 H H 0 48.179 46.804 0.056 +FTI HC21 HC21 H H 0 50.875 49.040 1.838 +FTI HC23 HC23 H H 0 53.830 46.497 0.864 +FTI HC24 HC24 H H 0 55.389 47.964 1.721 +FTI HC26 HC26 H H 0 52.420 50.520 2.700 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FTI C1 C[6](C[6]N[6]HH)(C[6]C[6]C)(H)2{1|C<4>,2|C<3>} +FTI C2 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<2>,1|C<3>,2|H<1>} +FTI N1 N[6](C[6]C[6]HH)2(CCO){2|C<3>,2|H<1>} +FTI C3 C[6](C[6]C[6a]C[6])(N[6]C[6]C)(H)2{1|C<2>,1|C<4>,2|C<3>,2|H<1>} +FTI C4 C[6](C[6a]C[6a,6a]C[6a])(C[6]N[6]HH)(C[6]C[6]C){1|C<4>,3|H<1>,4|C<3>} +FTI C5 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6]C[6]2){1|C<2>,1|C<4>,1|N<3>,3|C<3>,4|H<1>} +FTI C6 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C[6])(C[6a]C[6a]H){1|C<4>,3|C<3>,4|H<1>} +FTI C7 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,3|H<1>} +FTI C8 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +FTI C9 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){3|C<3>} +FTI C10 C[6a](C[6a]C[6a,6a]C[6])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +FTI C11 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +FTI C12 C(N[6]C[6]2)(CC[5a]HH)(O) +FTI C13 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +FTI C14 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +FTI C15 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +FTI C16 C(C[6a]C[6a]2)(N[5a]C[5a]2)(H)2 +FTI N2 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|C<4>} +FTI C17 C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +FTI N3 N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CC[6a]HH){1|H<1>} +FTI C18 C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CCHH){1|H<1>} +FTI C19 C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +FTI C20 C(C[5a]C[5a]N[5a])(CN[6]O)(H)2 +FTI C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +FTI C22 C[6a](C[6a]C[6a]H)2(CN[5a]HH){1|C<3>,2|H<1>} +FTI C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +FTI C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +FTI C25 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +FTI C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +FTI C27 C(C[6a]C[6a]2)(N) +FTI N4 N(CC[6a]) +FTI C28 C[6](C[6]C[6a]C[6])(C[6]C[6]HH)(CN){1|N<3>,2|C<3>,4|H<1>} +FTI O1 O(CN[6]C) +FTI C29 C(C[6]C[6]2)(N) +FTI N5 N(CC[6]) +FTI HC1A H(C[6]C[6]2H) +FTI HC12 H(C[6]C[6]2H) +FTI HC2A H(C[6]C[6]N[6]H) +FTI HC22 H(C[6]C[6]N[6]H) +FTI HC31 H(C[6]C[6]N[6]H) +FTI HC32 H(C[6]C[6]N[6]H) +FTI HC8 H(C[6a]C[6a,6a]C[6a]) +FTI HC9 H(C[6a]C[6a]2) +FTI HC10 H(C[6a]C[6a]2) +FTI HC11 H(C[6a]C[6a,6a]C[6a]) +FTI HC13 H(C[6a]C[6a,6a]C[6a]) +FTI HC14 H(C[6a]C[6a]2) +FTI HC15 H(C[6a]C[6a]2) +FTI H161 H(CC[6a]N[5a]H) +FTI H162 H(CC[6a]N[5a]H) +FTI HC17 H(C[5a]N[5a]2) +FTI HC19 H(C[5a]C[5a]N[5a]) +FTI H201 H(CC[5a]CH) +FTI H202 H(CC[5a]CH) +FTI HC21 H(C[6a]C[6a]2) +FTI HC23 H(C[6a]C[6a]2) +FTI HC24 H(C[6a]C[6a]2) +FTI HC26 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FTI C1 C2 SINGLE n 1.513 0.0140 1.513 0.0140 -FTI C1 C28 SINGLE n 1.499 0.0147 1.499 0.0147 -FTI C2 N1 SINGLE n 1.464 0.0100 1.464 0.0100 -FTI N1 C3 SINGLE n 1.467 0.0164 1.467 0.0164 -FTI N1 C12 SINGLE n 1.354 0.0100 1.354 0.0100 -FTI C3 C4 SINGLE n 1.506 0.0184 1.506 0.0184 -FTI C4 C5 SINGLE n 1.485 0.0100 1.485 0.0100 -FTI C4 C28 DOUBLE n 1.364 0.0200 1.364 0.0200 -FTI C5 C6 DOUBLE y 1.433 0.0100 1.433 0.0100 -FTI C5 C10 SINGLE y 1.385 0.0145 1.385 0.0145 -FTI C6 C7 SINGLE y 1.423 0.0101 1.423 0.0101 -FTI C6 C13 SINGLE y 1.417 0.0100 1.417 0.0100 -FTI C7 C8 DOUBLE y 1.415 0.0100 1.415 0.0100 -FTI C7 C11 SINGLE y 1.415 0.0100 1.415 0.0100 -FTI C8 C9 SINGLE y 1.357 0.0100 1.357 0.0100 -FTI C9 C10 DOUBLE y 1.407 0.0100 1.407 0.0100 -FTI C11 C14 DOUBLE y 1.358 0.0118 1.358 0.0118 -FTI C12 C20 SINGLE n 1.524 0.0135 1.524 0.0135 -FTI C12 O1 DOUBLE n 1.229 0.0100 1.229 0.0100 -FTI C13 C15 DOUBLE y 1.365 0.0100 1.365 0.0100 -FTI C14 C15 SINGLE y 1.402 0.0131 1.402 0.0131 -FTI C16 N3 SINGLE n 1.461 0.0100 1.461 0.0100 -FTI C16 C22 SINGLE n 1.510 0.0100 1.510 0.0100 -FTI N2 C17 DOUBLE y 1.314 0.0110 1.314 0.0110 -FTI N2 C19 SINGLE y 1.379 0.0100 1.379 0.0100 -FTI C17 N3 SINGLE y 1.342 0.0100 1.342 0.0100 -FTI N3 C18 SINGLE y 1.392 0.0200 1.392 0.0200 -FTI C18 C19 DOUBLE y 1.363 0.0119 1.363 0.0119 -FTI C18 C20 SINGLE n 1.501 0.0100 1.501 0.0100 -FTI C21 C22 DOUBLE y 1.387 0.0100 1.387 0.0100 -FTI C21 C26 SINGLE y 1.369 0.0100 1.369 0.0100 -FTI C22 C23 SINGLE y 1.387 0.0100 1.387 0.0100 -FTI C23 C24 DOUBLE y 1.369 0.0100 1.369 0.0100 -FTI C24 C25 SINGLE y 1.386 0.0100 1.386 0.0100 -FTI C25 C26 DOUBLE y 1.386 0.0100 1.386 0.0100 -FTI C25 C27 SINGLE n 1.441 0.0112 1.441 0.0112 -FTI C27 N4 TRIPLE n 1.149 0.0200 1.149 0.0200 -FTI C28 C29 SINGLE n 1.423 0.0200 1.423 0.0200 -FTI C29 N5 TRIPLE n 1.149 0.0200 1.149 0.0200 -FTI C1 HC1A SINGLE n 1.089 0.0100 0.980 0.0165 -FTI C1 HC12 SINGLE n 1.089 0.0100 0.980 0.0165 -FTI C2 HC2A SINGLE n 1.089 0.0100 0.977 0.0123 -FTI C2 HC22 SINGLE n 1.089 0.0100 0.977 0.0123 -FTI C3 HC31 SINGLE n 1.089 0.0100 0.981 0.0100 -FTI C3 HC32 SINGLE n 1.089 0.0100 0.981 0.0100 -FTI C8 HC8 SINGLE n 1.082 0.0130 0.944 0.0192 -FTI C9 HC9 SINGLE n 1.082 0.0130 0.944 0.0158 -FTI C10 HC10 SINGLE n 1.082 0.0130 0.943 0.0100 -FTI C11 HC11 SINGLE n 1.082 0.0130 0.944 0.0192 -FTI C13 HC13 SINGLE n 1.082 0.0130 0.944 0.0160 -FTI C14 HC14 SINGLE n 1.082 0.0130 0.944 0.0184 -FTI C15 HC15 SINGLE n 1.082 0.0130 0.944 0.0184 -FTI C16 H161 SINGLE n 1.089 0.0100 0.982 0.0178 -FTI C16 H162 SINGLE n 1.089 0.0100 0.982 0.0178 -FTI C17 HC17 SINGLE n 1.082 0.0130 0.941 0.0173 -FTI C19 HC19 SINGLE n 1.082 0.0130 0.942 0.0176 -FTI C20 H201 SINGLE n 1.089 0.0100 0.979 0.0162 -FTI C20 H202 SINGLE n 1.089 0.0100 0.979 0.0162 -FTI C21 HC21 SINGLE n 1.082 0.0130 0.943 0.0173 -FTI C23 HC23 SINGLE n 1.082 0.0130 0.943 0.0173 -FTI C24 HC24 SINGLE n 1.082 0.0130 0.941 0.0168 -FTI C26 HC26 SINGLE n 1.082 0.0130 0.941 0.0168 +FTI C1 C2 SINGLE n 1.502 0.0200 1.502 0.0200 +FTI C1 C28 SINGLE n 1.496 0.0103 1.496 0.0103 +FTI C2 N1 SINGLE n 1.463 0.0100 1.463 0.0100 +FTI N1 C3 SINGLE n 1.449 0.0100 1.449 0.0100 +FTI N1 C12 SINGLE n 1.348 0.0100 1.348 0.0100 +FTI C3 C4 SINGLE n 1.504 0.0100 1.504 0.0100 +FTI C4 C5 SINGLE n 1.484 0.0100 1.484 0.0100 +FTI C4 C28 DOUBLE n 1.353 0.0200 1.353 0.0200 +FTI C5 C6 DOUBLE y 1.437 0.0100 1.437 0.0100 +FTI C5 C10 SINGLE y 1.375 0.0100 1.375 0.0100 +FTI C6 C7 SINGLE y 1.424 0.0100 1.424 0.0100 +FTI C6 C13 SINGLE y 1.419 0.0114 1.419 0.0114 +FTI C7 C8 DOUBLE y 1.415 0.0100 1.415 0.0100 +FTI C7 C11 SINGLE y 1.415 0.0100 1.415 0.0100 +FTI C8 C9 SINGLE y 1.359 0.0120 1.359 0.0120 +FTI C9 C10 DOUBLE y 1.402 0.0155 1.402 0.0155 +FTI C11 C14 DOUBLE y 1.359 0.0134 1.359 0.0134 +FTI C12 C20 SINGLE n 1.523 0.0136 1.523 0.0136 +FTI C12 O1 DOUBLE n 1.230 0.0119 1.230 0.0119 +FTI C13 C15 DOUBLE y 1.365 0.0115 1.365 0.0115 +FTI C14 C15 SINGLE y 1.402 0.0144 1.402 0.0144 +FTI C16 N3 SINGLE n 1.460 0.0100 1.460 0.0100 +FTI C16 C22 SINGLE n 1.512 0.0100 1.512 0.0100 +FTI N2 C17 DOUBLE y 1.314 0.0100 1.314 0.0100 +FTI N2 C19 SINGLE y 1.377 0.0100 1.377 0.0100 +FTI C17 N3 SINGLE y 1.355 0.0200 1.355 0.0200 +FTI N3 C18 SINGLE y 1.387 0.0200 1.387 0.0200 +FTI C18 C19 DOUBLE y 1.380 0.0200 1.380 0.0200 +FTI C18 C20 SINGLE n 1.496 0.0100 1.496 0.0100 +FTI C21 C22 DOUBLE y 1.382 0.0125 1.382 0.0125 +FTI C21 C26 SINGLE y 1.372 0.0100 1.372 0.0100 +FTI C22 C23 SINGLE y 1.382 0.0125 1.382 0.0125 +FTI C23 C24 DOUBLE y 1.372 0.0100 1.372 0.0100 +FTI C24 C25 SINGLE y 1.386 0.0113 1.386 0.0113 +FTI C25 C26 DOUBLE y 1.386 0.0113 1.386 0.0113 +FTI C25 C27 SINGLE n 1.440 0.0107 1.440 0.0107 +FTI C27 N4 TRIPLE n 1.143 0.0104 1.143 0.0104 +FTI C28 C29 SINGLE n 1.424 0.0116 1.424 0.0116 +FTI C29 N5 TRIPLE n 1.144 0.0144 1.144 0.0144 +FTI C1 HC1A SINGLE n 1.092 0.0100 0.980 0.0174 +FTI C1 HC12 SINGLE n 1.092 0.0100 0.980 0.0174 +FTI C2 HC2A SINGLE n 1.092 0.0100 0.976 0.0119 +FTI C2 HC22 SINGLE n 1.092 0.0100 0.976 0.0119 +FTI C3 HC31 SINGLE n 1.092 0.0100 0.979 0.0132 +FTI C3 HC32 SINGLE n 1.092 0.0100 0.979 0.0132 +FTI C8 HC8 SINGLE n 1.085 0.0150 0.944 0.0200 +FTI C9 HC9 SINGLE n 1.085 0.0150 0.944 0.0162 +FTI C10 HC10 SINGLE n 1.085 0.0150 0.942 0.0182 +FTI C11 HC11 SINGLE n 1.085 0.0150 0.944 0.0200 +FTI C13 HC13 SINGLE n 1.085 0.0150 0.944 0.0171 +FTI C14 HC14 SINGLE n 1.085 0.0150 0.944 0.0200 +FTI C15 HC15 SINGLE n 1.085 0.0150 0.944 0.0200 +FTI C16 H161 SINGLE n 1.092 0.0100 0.982 0.0192 +FTI C16 H162 SINGLE n 1.092 0.0100 0.982 0.0192 +FTI C17 HC17 SINGLE n 1.085 0.0150 0.953 0.0200 +FTI C19 HC19 SINGLE n 1.085 0.0150 0.929 0.0143 +FTI C20 H201 SINGLE n 1.092 0.0100 0.981 0.0180 +FTI C20 H202 SINGLE n 1.092 0.0100 0.981 0.0180 +FTI C21 HC21 SINGLE n 1.085 0.0150 0.944 0.0143 +FTI C23 HC23 SINGLE n 1.085 0.0150 0.944 0.0143 +FTI C24 HC24 SINGLE n 1.085 0.0150 0.943 0.0163 +FTI C26 HC26 SINGLE n 1.085 0.0150 0.943 0.0163 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -158,111 +222,112 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FTI C2 C1 C28 112.021 2.38 -FTI C2 C1 HC1A 109.393 1.50 -FTI C2 C1 HC12 109.393 1.50 -FTI C28 C1 HC1A 109.179 1.50 -FTI C28 C1 HC12 109.179 1.50 -FTI HC1A C1 HC12 108.616 1.50 -FTI C1 C2 N1 110.220 1.50 -FTI C1 C2 HC2A 109.433 1.50 -FTI C1 C2 HC22 109.433 1.50 -FTI N1 C2 HC2A 109.413 1.50 -FTI N1 C2 HC22 109.413 1.50 -FTI HC2A C2 HC22 108.159 1.50 -FTI C2 N1 C3 114.772 1.50 -FTI C2 N1 C12 122.769 3.00 -FTI C3 N1 C12 122.459 2.86 -FTI N1 C3 C4 111.725 2.77 -FTI N1 C3 HC31 109.288 1.50 -FTI N1 C3 HC32 109.288 1.50 -FTI C4 C3 HC31 108.949 1.50 -FTI C4 C3 HC32 108.949 1.50 -FTI HC31 C3 HC32 107.855 1.50 -FTI C3 C4 C5 118.065 2.31 -FTI C3 C4 C28 120.607 3.00 -FTI C5 C4 C28 121.328 2.15 -FTI C4 C5 C6 119.189 3.00 -FTI C4 C5 C10 121.722 1.50 -FTI C6 C5 C10 119.088 1.50 -FTI C5 C6 C7 119.020 1.50 -FTI C5 C6 C13 123.232 1.50 -FTI C7 C6 C13 117.748 1.50 -FTI C6 C7 C8 119.335 1.50 -FTI C6 C7 C11 119.312 1.50 -FTI C8 C7 C11 121.353 1.50 -FTI C7 C8 C9 120.976 1.50 -FTI C7 C8 HC8 119.396 1.50 -FTI C9 C8 HC8 119.624 1.50 -FTI C8 C9 C10 119.728 1.50 -FTI C8 C9 HC9 120.045 1.50 -FTI C10 C9 HC9 120.226 1.50 -FTI C5 C10 C9 121.856 1.50 -FTI C5 C10 HC10 119.096 1.50 -FTI C9 C10 HC10 119.048 1.50 -FTI C7 C11 C14 120.949 1.50 -FTI C7 C11 HC11 119.412 1.50 -FTI C14 C11 HC11 119.640 1.50 -FTI N1 C12 C20 117.738 1.50 -FTI N1 C12 O1 121.931 1.50 -FTI C20 C12 O1 120.331 1.50 -FTI C6 C13 C15 121.287 1.50 -FTI C6 C13 HC13 119.224 1.50 -FTI C15 C13 HC13 119.489 1.50 -FTI C11 C14 C15 120.353 1.50 -FTI C11 C14 HC14 119.851 1.50 -FTI C15 C14 HC14 119.795 1.50 -FTI C13 C15 C14 120.353 1.50 -FTI C13 C15 HC15 119.851 1.50 -FTI C14 C15 HC15 119.795 1.50 -FTI N3 C16 C22 112.991 1.50 -FTI N3 C16 H161 108.720 1.50 -FTI N3 C16 H162 108.720 1.50 -FTI C22 C16 H161 109.049 1.50 -FTI C22 C16 H162 109.049 1.50 -FTI H161 C16 H162 107.959 1.50 -FTI C17 N2 C19 105.051 1.50 -FTI N2 C17 N3 110.787 1.50 -FTI N2 C17 HC17 125.126 1.50 -FTI N3 C17 HC17 124.088 1.54 -FTI C16 N3 C17 126.494 1.50 -FTI C16 N3 C18 125.919 1.50 -FTI C17 N3 C18 107.582 2.04 -FTI N3 C18 C19 107.312 2.30 -FTI N3 C18 C20 123.879 1.59 -FTI C19 C18 C20 128.808 2.99 -FTI N2 C19 C18 109.268 1.50 -FTI N2 C19 HC19 124.857 2.11 -FTI C18 C19 HC19 125.875 1.50 -FTI C12 C20 C18 112.079 2.81 -FTI C12 C20 H201 109.078 1.50 -FTI C12 C20 H202 109.078 1.50 -FTI C18 C20 H201 109.082 1.50 -FTI C18 C20 H202 109.082 1.50 -FTI H201 C20 H202 107.730 1.50 -FTI C22 C21 C26 120.879 1.50 -FTI C22 C21 HC21 119.580 1.50 -FTI C26 C21 HC21 119.541 1.50 -FTI C16 C22 C21 120.677 1.50 -FTI C16 C22 C23 120.677 1.50 -FTI C21 C22 C23 118.645 1.50 -FTI C22 C23 C24 120.879 1.50 -FTI C22 C23 HC23 119.580 1.50 -FTI C24 C23 HC23 119.541 1.50 -FTI C23 C24 C25 119.776 1.50 -FTI C23 C24 HC24 119.849 1.50 -FTI C25 C24 HC24 120.375 1.50 -FTI C24 C25 C26 120.041 1.50 -FTI C24 C25 C27 119.981 1.50 -FTI C26 C25 C27 119.981 1.50 -FTI C21 C26 C25 119.776 1.50 -FTI C21 C26 HC26 119.849 1.50 -FTI C25 C26 HC26 120.375 1.50 -FTI C25 C27 N4 177.968 1.50 -FTI C1 C28 C4 121.125 3.00 -FTI C1 C28 C29 119.100 2.34 -FTI C4 C28 C29 119.789 2.38 -FTI C28 C29 N5 177.512 1.74 +FTI C2 C1 C28 112.013 3.00 +FTI C2 C1 HC1A 109.629 1.50 +FTI C2 C1 HC12 109.629 1.50 +FTI C28 C1 HC1A 109.061 1.50 +FTI C28 C1 HC12 109.061 1.50 +FTI HC1A C1 HC12 107.732 3.00 +FTI C1 C2 N1 109.742 1.50 +FTI C1 C2 HC2A 109.232 1.50 +FTI C1 C2 HC22 109.232 1.50 +FTI N1 C2 HC2A 109.511 1.50 +FTI N1 C2 HC22 109.511 1.50 +FTI HC2A C2 HC22 108.220 1.50 +FTI C2 N1 C3 114.802 3.00 +FTI C2 N1 C12 122.789 3.00 +FTI C3 N1 C12 122.409 3.00 +FTI N1 C3 C4 111.395 3.00 +FTI N1 C3 HC31 109.267 1.50 +FTI N1 C3 HC32 109.267 1.50 +FTI C4 C3 HC31 109.016 1.50 +FTI C4 C3 HC32 109.016 1.50 +FTI HC31 C3 HC32 107.775 3.00 +FTI C3 C4 C5 117.560 3.00 +FTI C3 C4 C28 120.297 3.00 +FTI C5 C4 C28 122.143 3.00 +FTI C4 C5 C6 119.635 3.00 +FTI C4 C5 C10 121.580 1.50 +FTI C6 C5 C10 118.786 1.50 +FTI C5 C6 C7 119.207 1.50 +FTI C5 C6 C13 123.147 1.54 +FTI C7 C6 C13 117.646 1.50 +FTI C6 C7 C8 119.397 1.50 +FTI C6 C7 C11 119.352 1.50 +FTI C8 C7 C11 121.251 1.51 +FTI C7 C8 C9 120.995 1.50 +FTI C7 C8 HC8 119.384 1.50 +FTI C9 C8 HC8 119.621 1.50 +FTI C8 C9 C10 119.872 1.50 +FTI C8 C9 HC9 119.985 1.50 +FTI C10 C9 HC9 120.143 1.50 +FTI C5 C10 C9 121.743 1.50 +FTI C5 C10 HC10 119.108 1.50 +FTI C9 C10 HC10 119.150 1.50 +FTI C7 C11 C14 120.959 1.50 +FTI C7 C11 HC11 119.398 1.50 +FTI C14 C11 HC11 119.634 1.50 +FTI N1 C12 C20 116.870 1.50 +FTI N1 C12 O1 122.043 1.50 +FTI C20 C12 O1 121.086 1.50 +FTI C6 C13 C15 121.295 1.50 +FTI C6 C13 HC13 119.247 1.50 +FTI C15 C13 HC13 119.458 1.50 +FTI C11 C14 C15 120.378 1.50 +FTI C11 C14 HC14 119.826 1.50 +FTI C15 C14 HC14 119.796 1.50 +FTI C13 C15 C14 120.378 1.50 +FTI C13 C15 HC15 119.826 1.50 +FTI C14 C15 HC15 119.796 1.50 +FTI N3 C16 C22 112.961 1.93 +FTI N3 C16 H161 108.720 1.50 +FTI N3 C16 H162 108.720 1.50 +FTI C22 C16 H161 109.083 1.50 +FTI C22 C16 H162 109.083 1.50 +FTI H161 C16 H162 107.993 2.47 +FTI C17 N2 C19 104.696 1.50 +FTI N2 C17 N3 110.932 3.00 +FTI N2 C17 HC17 124.980 2.31 +FTI N3 C17 HC17 124.088 3.00 +FTI C16 N3 C17 126.753 1.50 +FTI C16 N3 C18 125.892 1.53 +FTI C17 N3 C18 107.356 1.50 +FTI N3 C18 C19 105.841 1.50 +FTI N3 C18 C20 124.391 2.95 +FTI C19 C18 C20 129.768 3.00 +FTI N2 C19 C18 111.175 1.50 +FTI N2 C19 HC19 124.650 3.00 +FTI C18 C19 HC19 124.174 1.50 +FTI C12 C20 C18 113.408 3.00 +FTI C12 C20 H201 109.209 1.50 +FTI C12 C20 H202 109.209 1.50 +FTI C18 C20 H201 108.808 1.50 +FTI C18 C20 H202 108.808 1.50 +FTI H201 C20 H202 107.728 1.50 +FTI C22 C21 C26 120.863 1.50 +FTI C22 C21 HC21 119.585 1.50 +FTI C26 C21 HC21 119.552 1.50 +FTI C16 C22 C21 120.629 2.12 +FTI C16 C22 C23 120.629 2.12 +FTI C21 C22 C23 118.741 1.50 +FTI C22 C23 C24 120.863 1.50 +FTI C22 C23 HC23 119.585 1.50 +FTI C24 C23 HC23 119.552 1.50 +FTI C23 C24 C25 119.736 1.50 +FTI C23 C24 HC24 119.893 1.50 +FTI C25 C24 HC24 120.370 1.50 +FTI C24 C25 C26 120.060 1.50 +FTI C24 C25 C27 119.970 1.50 +FTI C26 C25 C27 119.970 1.50 +FTI C21 C26 C25 119.736 1.50 +FTI C21 C26 HC26 119.893 1.50 +FTI C25 C26 HC26 120.370 1.50 +FTI C25 C27 N4 180.000 3.00 +FTI C1 C28 C4 121.415 3.00 +FTI C1 C28 C29 118.428 3.00 +FTI C4 C28 C29 120.157 3.00 +FTI C28 C29 N5 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -273,121 +338,163 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FTI sp3_sp3_1 C28 C1 C2 N1 60.000 10.0 3 -FTI sp2_sp3_22 C29 C28 C1 C2 180.000 10.0 6 -FTI const_25 C7 C11 C14 C15 0.000 10.0 2 -FTI sp2_sp3_29 O1 C12 C20 C18 -60.000 10.0 6 -FTI const_33 C6 C13 C15 C14 0.000 10.0 2 -FTI const_29 C11 C14 C15 C13 0.000 10.0 2 -FTI sp2_sp3_32 C17 N3 C16 C22 -90.000 10.0 6 -FTI sp2_sp3_38 C21 C22 C16 N3 -90.000 10.0 6 -FTI const_37 N3 C17 N2 C19 0.000 10.0 2 -FTI const_79 C18 C19 N2 C17 0.000 10.0 2 -FTI const_40 N2 C17 N3 C16 180.000 10.0 2 -FTI const_46 C20 C18 N3 C16 0.000 10.0 2 -FTI sp2_sp3_4 C12 N1 C2 C1 180.000 10.0 6 -FTI const_49 C20 C18 C19 N2 180.000 10.0 2 -FTI sp2_sp3_44 N3 C18 C20 C12 -90.000 10.0 6 -FTI const_52 C26 C21 C22 C16 180.000 10.0 2 -FTI const_81 C22 C21 C26 C25 0.000 10.0 2 -FTI const_57 C16 C22 C23 C24 180.000 10.0 2 -FTI const_59 C22 C23 C24 C25 0.000 10.0 2 -FTI const_64 C23 C24 C25 C27 180.000 10.0 2 -FTI const_69 C27 C25 C26 C21 180.000 10.0 2 -FTI other_tor_1 N4 C27 C25 C24 90.000 10.0 1 -FTI sp2_sp2_5 C20 C12 N1 C2 180.000 5.0 2 -FTI sp2_sp3_10 C12 N1 C3 C4 180.000 10.0 6 -FTI other_tor_3 N5 C29 C28 C1 90.000 10.0 1 -FTI sp2_sp3_16 C5 C4 C3 N1 180.000 10.0 6 -FTI sp2_sp2_3 C29 C28 C4 C3 180.000 5.0 2 -FTI sp2_sp2_9 C3 C4 C5 C6 180.000 5.0 2 -FTI const_72 C9 C10 C5 C4 180.000 10.0 2 -FTI const_sp2_sp2_3 C4 C5 C6 C7 180.000 5.0 2 -FTI const_76 C15 C13 C6 C5 180.000 10.0 2 -FTI const_sp2_sp2_5 C5 C6 C7 C8 0.000 5.0 2 -FTI const_21 C14 C11 C7 C6 0.000 10.0 2 -FTI const_sp2_sp2_9 C6 C7 C8 C9 0.000 5.0 2 -FTI const_13 C7 C8 C9 C10 0.000 10.0 2 -FTI const_17 C5 C10 C9 C8 0.000 10.0 2 +FTI sp3_sp3_1 C28 C1 C2 N1 60.000 10.0 3 +FTI sp2_sp3_1 C29 C28 C1 C2 180.000 20.0 6 +FTI const_0 C7 C11 C14 C15 0.000 0.0 1 +FTI sp2_sp3_2 O1 C12 C20 C18 -60.000 20.0 6 +FTI const_1 C6 C13 C15 C14 0.000 0.0 1 +FTI const_2 C11 C14 C15 C13 0.000 0.0 1 +FTI sp2_sp3_3 C17 N3 C16 C22 -90.000 20.0 6 +FTI sp2_sp3_4 C21 C22 C16 N3 -90.000 20.0 6 +FTI const_3 N3 C17 N2 C19 0.000 0.0 1 +FTI const_4 C18 C19 N2 C17 0.000 0.0 1 +FTI const_5 N2 C17 N3 C16 180.000 0.0 1 +FTI const_6 C20 C18 N3 C16 0.000 0.0 1 +FTI sp2_sp3_5 C12 N1 C2 C1 180.000 20.0 6 +FTI const_7 C20 C18 C19 N2 180.000 0.0 1 +FTI sp2_sp3_6 N3 C18 C20 C12 -90.000 20.0 6 +FTI const_8 C26 C21 C22 C16 180.000 0.0 1 +FTI const_9 C22 C21 C26 C25 0.000 0.0 1 +FTI const_10 C16 C22 C23 C24 180.000 0.0 1 +FTI const_11 C22 C23 C24 C25 0.000 0.0 1 +FTI const_12 C23 C24 C25 C27 180.000 0.0 1 +FTI const_13 C27 C25 C26 C21 180.000 0.0 1 +FTI sp2_sp2_1 C20 C12 N1 C2 180.000 5.0 2 +FTI sp2_sp3_7 C12 N1 C3 C4 180.000 20.0 6 +FTI sp2_sp3_8 C5 C4 C3 N1 180.000 20.0 6 +FTI sp2_sp2_2 C29 C28 C4 C3 180.000 5.0 1 +FTI sp2_sp2_3 C3 C4 C5 C6 180.000 5.0 2 +FTI const_14 C9 C10 C5 C4 180.000 0.0 1 +FTI const_15 C4 C5 C6 C7 180.000 0.0 1 +FTI const_16 C15 C13 C6 C5 180.000 0.0 1 +FTI const_17 C5 C6 C7 C8 0.000 0.0 1 +FTI const_18 C14 C11 C7 C6 0.000 0.0 1 +FTI const_19 C6 C7 C8 C9 0.000 0.0 1 +FTI const_20 C7 C8 C9 C10 0.000 0.0 1 +FTI const_21 C5 C10 C9 C8 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FTI plan-1 C10 0.020 -FTI plan-1 C11 0.020 -FTI plan-1 C13 0.020 -FTI plan-1 C14 0.020 -FTI plan-1 C15 0.020 -FTI plan-1 C4 0.020 -FTI plan-1 C5 0.020 -FTI plan-1 C6 0.020 -FTI plan-1 C7 0.020 -FTI plan-1 C8 0.020 -FTI plan-1 C9 0.020 -FTI plan-1 HC10 0.020 -FTI plan-1 HC11 0.020 -FTI plan-1 HC13 0.020 -FTI plan-1 HC14 0.020 -FTI plan-1 HC15 0.020 -FTI plan-1 HC8 0.020 -FTI plan-1 HC9 0.020 -FTI plan-2 C16 0.020 -FTI plan-2 C17 0.020 -FTI plan-2 C18 0.020 -FTI plan-2 C19 0.020 -FTI plan-2 C20 0.020 -FTI plan-2 HC17 0.020 -FTI plan-2 HC19 0.020 -FTI plan-2 N2 0.020 -FTI plan-2 N3 0.020 -FTI plan-3 C16 0.020 -FTI plan-3 C21 0.020 -FTI plan-3 C22 0.020 -FTI plan-3 C23 0.020 -FTI plan-3 C24 0.020 -FTI plan-3 C25 0.020 -FTI plan-3 C26 0.020 -FTI plan-3 C27 0.020 -FTI plan-3 HC21 0.020 -FTI plan-3 HC23 0.020 -FTI plan-3 HC24 0.020 -FTI plan-3 HC26 0.020 -FTI plan-4 C12 0.020 -FTI plan-4 C2 0.020 -FTI plan-4 C3 0.020 -FTI plan-4 N1 0.020 -FTI plan-5 C28 0.020 -FTI plan-5 C3 0.020 -FTI plan-5 C4 0.020 -FTI plan-5 C5 0.020 -FTI plan-6 C12 0.020 -FTI plan-6 C20 0.020 -FTI plan-6 N1 0.020 -FTI plan-6 O1 0.020 -FTI plan-7 C1 0.020 -FTI plan-7 C28 0.020 -FTI plan-7 C29 0.020 -FTI plan-7 C4 0.020 +FTI plan-1 C10 0.020 +FTI plan-1 C11 0.020 +FTI plan-1 C13 0.020 +FTI plan-1 C4 0.020 +FTI plan-1 C5 0.020 +FTI plan-1 C6 0.020 +FTI plan-1 C7 0.020 +FTI plan-1 C8 0.020 +FTI plan-1 C9 0.020 +FTI plan-1 HC10 0.020 +FTI plan-1 HC8 0.020 +FTI plan-1 HC9 0.020 +FTI plan-2 C11 0.020 +FTI plan-2 C13 0.020 +FTI plan-2 C14 0.020 +FTI plan-2 C15 0.020 +FTI plan-2 C5 0.020 +FTI plan-2 C6 0.020 +FTI plan-2 C7 0.020 +FTI plan-2 C8 0.020 +FTI plan-2 HC11 0.020 +FTI plan-2 HC13 0.020 +FTI plan-2 HC14 0.020 +FTI plan-2 HC15 0.020 +FTI plan-3 C16 0.020 +FTI plan-3 C17 0.020 +FTI plan-3 C18 0.020 +FTI plan-3 C19 0.020 +FTI plan-3 C20 0.020 +FTI plan-3 HC17 0.020 +FTI plan-3 HC19 0.020 +FTI plan-3 N2 0.020 +FTI plan-3 N3 0.020 +FTI plan-4 C16 0.020 +FTI plan-4 C21 0.020 +FTI plan-4 C22 0.020 +FTI plan-4 C23 0.020 +FTI plan-4 C24 0.020 +FTI plan-4 C25 0.020 +FTI plan-4 C26 0.020 +FTI plan-4 C27 0.020 +FTI plan-4 HC21 0.020 +FTI plan-4 HC23 0.020 +FTI plan-4 HC24 0.020 +FTI plan-4 HC26 0.020 +FTI plan-5 C12 0.020 +FTI plan-5 C2 0.020 +FTI plan-5 C3 0.020 +FTI plan-5 N1 0.020 +FTI plan-6 C28 0.020 +FTI plan-6 C3 0.020 +FTI plan-6 C4 0.020 +FTI plan-6 C5 0.020 +FTI plan-7 C12 0.020 +FTI plan-7 C20 0.020 +FTI plan-7 N1 0.020 +FTI plan-7 O1 0.020 +FTI plan-8 C1 0.020 +FTI plan-8 C28 0.020 +FTI plan-8 C29 0.020 +FTI plan-8 C4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FTI ring-1 C1 NO +FTI ring-1 C2 NO +FTI ring-1 N1 NO +FTI ring-1 C3 NO +FTI ring-1 C4 NO +FTI ring-1 C28 NO +FTI ring-2 C5 YES +FTI ring-2 C6 YES +FTI ring-2 C7 YES +FTI ring-2 C8 YES +FTI ring-2 C9 YES +FTI ring-2 C10 YES +FTI ring-3 C6 YES +FTI ring-3 C7 YES +FTI ring-3 C11 YES +FTI ring-3 C13 YES +FTI ring-3 C14 YES +FTI ring-3 C15 YES +FTI ring-4 N2 YES +FTI ring-4 C17 YES +FTI ring-4 N3 YES +FTI ring-4 C18 YES +FTI ring-4 C19 YES +FTI ring-5 C21 YES +FTI ring-5 C22 YES +FTI ring-5 C23 YES +FTI ring-5 C24 YES +FTI ring-5 C25 YES +FTI ring-5 C26 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -FTI SMILES ACDLabs 10.04 N#CC5=C(c2c1ccccc1ccc2)CN(C(=O)Cc3cncn3Cc4ccc(C#N)cc4)CC5 -FTI SMILES_CANONICAL CACTVS 3.341 O=C(Cc1cncn1Cc2ccc(cc2)C#N)N3CCC(=C(C3)c4cccc5ccccc45)C#N -FTI SMILES CACTVS 3.341 O=C(Cc1cncn1Cc2ccc(cc2)C#N)N3CCC(=C(C3)c4cccc5ccccc45)C#N -FTI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)cccc2C3=C(CCN(C3)C(=O)Cc4cncn4Cc5ccc(cc5)C#N)C#N -FTI SMILES "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)cccc2C3=C(CCN(C3)C(=O)Cc4cncn4Cc5ccc(cc5)C#N)C#N -FTI InChI InChI 1.03 InChI=1S/C29H23N5O/c30-15-21-8-10-22(11-9-21)18-34-20-32-17-25(34)14-29(35)33-13-12-24(16-31)28(19-33)27-7-3-5-23-4-1-2-6-26(23)27/h1-11,17,20H,12-14,18-19H2 -FTI InChIKey InChI 1.03 KXPIURLUHSBSHE-UHFFFAOYSA-N +FTI SMILES ACDLabs 10.04 "N#CC5=C(c2c1ccccc1ccc2)CN(C(=O)Cc3cncn3Cc4ccc(C#N)cc4)CC5" +FTI SMILES_CANONICAL CACTVS 3.341 "O=C(Cc1cncn1Cc2ccc(cc2)C#N)N3CCC(=C(C3)c4cccc5ccccc45)C#N" +FTI SMILES CACTVS 3.341 "O=C(Cc1cncn1Cc2ccc(cc2)C#N)N3CCC(=C(C3)c4cccc5ccccc45)C#N" +FTI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cccc2C3=C(CCN(C3)C(=O)Cc4cncn4Cc5ccc(cc5)C#N)C#N" +FTI SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cccc2C3=C(CCN(C3)C(=O)Cc4cncn4Cc5ccc(cc5)C#N)C#N" +FTI InChI InChI 1.03 "InChI=1S/C29H23N5O/c30-15-21-8-10-22(11-9-21)18-34-20-32-17-25(34)14-29(35)33-13-12-24(16-31)28(19-33)27-7-3-5-23-4-1-2-6-26(23)27/h1-11,17,20H,12-14,18-19H2" +FTI InChIKey InChI 1.03 KXPIURLUHSBSHE-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FTI acedrg 243 "dictionary generator" -FTI acedrg_database 11 "data source" -FTI rdkit 2017.03.2 "Chemoinformatics tool" -FTI refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FTI acedrg 326 "dictionary generator" +FTI acedrg_database 12 "data source" +FTI rdkit 2023.03.3 "Chemoinformatics tool" +FTI servalcat 0.4.120 'optimization tool' diff --git a/f/FTL.cif b/f/FTL.cif index fe79aa78d..a2edca97a 100644 --- a/f/FTL.cif +++ b/f/FTL.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,149 +7,214 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FTL FTL 4-[(3-CYANO-BENZYL)-(3-METHYL-3H-IMIDAZOL-4-YLMETHYL)-AMINO]-2-NAPHTHALEN-1-YL-BENZONITRILE NON-POLYMER 58 35 . -# +FTL FTL "4-[(3-CYANO-BENZYL)-(3-METHYL-3H-IMIDAZOL-4-YLMETHYL)-AMINO]-2-NAPHTHALEN-1-YL-BENZONITRILE" NON-POLYMER 58 35 . + data_comp_FTL -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FTL C8 C CH2 0 48.744 50.423 -3.209 -FTL N2 N N 0 48.951 49.057 -2.723 -FTL C40 C CR6 0 49.594 48.787 -1.527 -FTL C43 C CR16 0 48.893 48.161 -0.474 -FTL C44 C CR16 0 49.527 47.888 0.720 -FTL C45 C CR6 0 50.875 48.233 0.886 -FTL C46 C CR6 0 51.598 48.856 -0.153 -FTL C47 C CR16 0 50.943 49.124 -1.357 -FTL C51 C CR6 0 53.036 49.233 0.019 -FTL C52 C CR66 0 53.455 50.395 0.754 -FTL C53 C CR66 0 54.856 50.671 0.861 -FTL C54 C CR16 0 55.786 49.798 0.241 -FTL C55 C CR16 0 55.370 48.704 -0.452 -FTL C56 C CR16 0 53.993 48.427 -0.560 -FTL C65 C CSP 0 51.483 47.922 2.158 -FTL C7 C CR16 0 55.283 51.813 1.584 -FTL N1 N NSP 0 52.000 47.635 3.143 -FTL C2 C CR16 0 52.552 51.294 1.390 -FTL C3 C CR16 0 54.383 52.646 2.176 -FTL C4 C CR16 0 53.005 52.386 2.079 -FTL N3 N NRD5 0 51.281 46.187 -5.212 -FTL C10 C CR15 0 50.440 47.275 -5.073 -FTL C12 C CR5 0 49.550 47.072 -4.063 -FTL N4 N NT 0 49.851 45.794 -3.549 -FTL C5 C CR15 0 50.899 45.330 -4.290 -FTL C15 C CH3 0 49.186 45.098 -2.449 -FTL C16 C CR16 0 47.769 51.726 -1.281 -FTL C11 C CR6 0 48.823 51.510 -2.161 -FTL C13 C CR16 0 49.952 52.311 -2.053 -FTL C14 C CR6 0 50.028 53.310 -1.088 -FTL C17 C CR16 0 48.969 53.519 -0.216 -FTL C6 C CR16 0 47.843 52.723 -0.318 -FTL C9 C CSP 0 51.205 54.124 -0.999 -FTL N5 N NSP 0 52.174 54.744 -0.941 -FTL C18 C CH2 0 48.458 47.961 -3.550 -FTL HC81 H H 0 47.860 50.473 -3.631 -FTL HC82 H H 0 49.411 50.608 -3.903 -FTL HC43 H H 0 47.989 47.931 -0.590 -FTL HC44 H H 0 49.054 47.474 1.411 -FTL HC47 H H 0 51.413 49.544 -2.056 -FTL HC54 H H 0 56.710 49.980 0.311 -FTL HC55 H H 0 56.002 48.134 -0.858 -FTL HC56 H H 0 53.717 47.664 -1.044 -FTL HC7 H H 0 56.206 51.998 1.656 -FTL HC2 H H 0 51.623 51.138 1.337 -FTL HC3 H H 0 54.686 53.402 2.654 -FTL HC4 H H 0 52.388 52.968 2.493 -FTL HC10 H H 0 50.485 48.049 -5.609 -FTL HC5 H H 0 51.297 44.490 -4.149 -FTL H151 H H 0 49.499 44.181 -2.412 -FTL H152 H H 0 48.228 45.108 -2.595 -FTL H153 H H 0 49.392 45.545 -1.614 -FTL HC16 H H 0 46.994 51.190 -1.340 -FTL HC13 H H 0 50.675 52.172 -2.644 -FTL HC17 H H 0 49.013 54.193 0.440 -FTL HC6 H H 0 47.123 52.859 0.268 -FTL H181 H H 0 47.973 48.321 -4.309 -FTL H182 H H 0 47.832 47.431 -3.032 +FTL C8 C8 C CH2 0 -1.347 0.497 0.752 +FTL N2 N2 N NH0 0 -0.836 -0.548 -0.155 +FTL C40 C40 C CR6 0 0.349 -0.357 -0.974 +FTL C43 C43 C CR16 0 0.456 -0.924 -2.261 +FTL C44 C44 C CR16 0 1.595 -0.768 -3.016 +FTL C45 C45 C CR6 0 2.693 -0.080 -2.503 +FTL C46 C46 C CR6 0 2.684 0.379 -1.169 +FTL C47 C47 C CR16 0 1.496 0.281 -0.452 +FTL C51 C51 C CR6 0 3.828 1.165 -0.595 +FTL C52 C52 C CR66 0 4.421 0.898 0.686 +FTL C53 C53 C CR66 0 5.457 1.762 1.156 +FTL C54 C54 C CR16 0 5.829 2.889 0.387 +FTL C55 C55 C CR16 0 5.219 3.160 -0.792 +FTL C56 C56 C CR16 0 4.199 2.316 -1.259 +FTL C65 C65 C CSP 0 3.860 -0.011 -3.343 +FTL C7 C7 C CR16 0 6.087 1.488 2.393 +FTL N1 N1 N NSP 0 4.787 0.043 -4.009 +FTL C2 C2 C CR16 0 4.105 -0.232 1.497 +FTL C3 C3 C CR16 0 5.726 0.418 3.142 +FTL C4 C4 C CR16 0 4.731 -0.454 2.689 +FTL N3 N3 N N20 0 -4.468 -1.961 -2.236 +FTL C10 C10 C CR15 0 -3.158 -1.616 -1.985 +FTL C12 C12 C CR5 0 -2.789 -2.029 -0.720 +FTL N4 N4 N NH0 0 -3.906 -2.638 -0.199 +FTL C5 C5 C CR15 0 -4.873 -2.568 -1.143 +FTL C15 C15 C CH3 0 -4.066 -3.253 1.114 +FTL C16 C16 C CR16 0 -3.190 1.617 -0.547 +FTL C11 C11 C CR6 0 -2.791 0.918 0.584 +FTL C13 C13 C CR16 0 -3.741 0.617 1.550 +FTL C14 C14 C CR6 0 -5.061 1.009 1.383 +FTL C17 C17 C CR16 0 -5.451 1.705 0.253 +FTL C6 C6 C CR16 0 -4.508 2.007 -0.709 +FTL C9 C9 C CSP 0 -6.030 0.685 2.398 +FTL N5 N5 N NSP 0 -6.798 0.428 3.205 +FTL C18 C18 C CH2 0 -1.463 -1.868 -0.022 +FTL HC81 HC81 H H 0 -0.796 1.303 0.639 +FTL HC82 HC82 H H 0 -1.215 0.191 1.680 +FTL HC43 HC43 H H 0 -0.288 -1.359 -2.639 +FTL HC44 HC44 H H 0 1.627 -1.121 -3.881 +FTL HC47 HC47 H H 0 1.474 0.632 0.421 +FTL HC54 HC54 H H 0 6.508 3.463 0.705 +FTL HC55 HC55 H H 0 5.476 3.917 -1.293 +FTL HC56 HC56 H H 0 3.791 2.517 -2.088 +FTL HC7 HC7 H H 0 6.752 2.077 2.712 +FTL HC2 HC2 H H 0 3.442 -0.837 1.215 +FTL HC3 HC3 H H 0 6.153 0.255 3.968 +FTL HC4 HC4 H H 0 4.490 -1.202 3.213 +FTL HC10 HC10 H H 0 -2.609 -1.168 -2.584 +FTL HC5 HC5 H H 0 -5.748 -2.924 -1.020 +FTL H151 H151 H H 0 -4.998 -3.495 1.251 +FTL H152 H152 H H 0 -3.799 -2.623 1.804 +FTL H153 H153 H H 0 -3.512 -4.050 1.169 +FTL HC16 HC16 H H 0 -2.555 1.829 -1.212 +FTL HC13 HC13 H H 0 -3.482 0.141 2.324 +FTL HC17 HC17 H H 0 -6.348 1.973 0.138 +FTL HC6 HC6 H H 0 -4.763 2.479 -1.479 +FTL H181 H181 H H 0 -1.576 -2.057 0.923 +FTL H182 H182 H H 0 -0.856 -2.539 -0.368 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FTL C8 C(C[6a]C[6a]2)(NC[6a]C)(H)2 +FTL N2 N(C[6a]C[6a]2)(CC[5a]HH)(CC[6a]HH) +FTL C40 C[6a](C[6a]C[6a]H)2(NCC){1|H<1>,2|C<3>} +FTL C43 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +FTL C44 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|N<3>,2|C<3>} +FTL C45 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CN){2|H<1>,3|C<3>} +FTL C46 C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|N<3>,2|H<1>,4|C<3>} +FTL C47 C[6a](C[6a]C[6a]2)(C[6a]C[6a]N)(H){1|C<2>,1|H<1>,3|C<3>} +FTL C51 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,3|H<1>,5|C<3>} +FTL C52 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]2)(C[6a]C[6a]H){4|C<3>,4|H<1>} +FTL C53 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,3|H<1>} +FTL C54 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +FTL C55 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){3|C<3>} +FTL C56 C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +FTL C65 C(C[6a]C[6a]2)(N) +FTL C7 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +FTL N1 N(CC[6a]) +FTL C2 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +FTL C3 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +FTL C4 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +FTL N3 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|C<4>} +FTL C10 C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +FTL C12 C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CHHN){1|H<1>} +FTL N4 N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){1|H<1>} +FTL C5 C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +FTL C15 C(N[5a]C[5a]2)(H)3 +FTL C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +FTL C11 C[6a](C[6a]C[6a]H)2(CHHN){1|C<2>,1|C<3>,1|H<1>} +FTL C13 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +FTL C14 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|H<1>} +FTL C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +FTL C6 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|C<4>} +FTL C9 C(C[6a]C[6a]2)(N) +FTL N5 N(CC[6a]) +FTL C18 C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2 +FTL HC81 H(CC[6a]HN) +FTL HC82 H(CC[6a]HN) +FTL HC43 H(C[6a]C[6a]2) +FTL HC44 H(C[6a]C[6a]2) +FTL HC47 H(C[6a]C[6a]2) +FTL HC54 H(C[6a]C[6a,6a]C[6a]) +FTL HC55 H(C[6a]C[6a]2) +FTL HC56 H(C[6a]C[6a]2) +FTL HC7 H(C[6a]C[6a,6a]C[6a]) +FTL HC2 H(C[6a]C[6a,6a]C[6a]) +FTL HC3 H(C[6a]C[6a]2) +FTL HC4 H(C[6a]C[6a]2) +FTL HC10 H(C[5a]C[5a]N[5a]) +FTL HC5 H(C[5a]N[5a]2) +FTL H151 H(CN[5a]HH) +FTL H152 H(CN[5a]HH) +FTL H153 H(CN[5a]HH) +FTL HC16 H(C[6a]C[6a]2) +FTL HC13 H(C[6a]C[6a]2) +FTL HC17 H(C[6a]C[6a]2) +FTL HC6 H(C[6a]C[6a]2) +FTL H181 H(CC[5a]HN) +FTL H182 H(CC[5a]HN) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FTL C8 N2 SINGLE n 1.459 0.0100 1.459 0.0100 -FTL C8 C11 SINGLE n 1.510 0.0100 1.510 0.0100 -FTL N2 C40 SINGLE n 1.377 0.0143 1.377 0.0143 -FTL N2 C18 SINGLE n 1.455 0.0100 1.455 0.0100 -FTL C40 C43 DOUBLE y 1.409 0.0111 1.409 0.0111 -FTL C40 C47 SINGLE y 1.393 0.0138 1.393 0.0138 -FTL C43 C44 SINGLE y 1.377 0.0100 1.377 0.0100 -FTL C44 C45 DOUBLE y 1.398 0.0100 1.398 0.0100 -FTL C45 C46 SINGLE y 1.401 0.0122 1.401 0.0122 -FTL C45 C65 SINGLE n 1.442 0.0100 1.442 0.0100 -FTL C46 C47 DOUBLE y 1.392 0.0100 1.392 0.0100 -FTL C46 C51 SINGLE n 1.494 0.0100 1.494 0.0100 -FTL C51 C52 DOUBLE y 1.430 0.0100 1.430 0.0100 -FTL C51 C56 SINGLE y 1.375 0.0100 1.375 0.0100 -FTL C52 C53 SINGLE y 1.424 0.0100 1.424 0.0100 -FTL C52 C2 SINGLE y 1.418 0.0100 1.418 0.0100 -FTL C53 C54 DOUBLE y 1.415 0.0100 1.415 0.0100 -FTL C53 C7 SINGLE y 1.415 0.0100 1.415 0.0100 -FTL C54 C55 SINGLE y 1.357 0.0100 1.357 0.0100 -FTL C55 C56 DOUBLE y 1.406 0.0100 1.406 0.0100 -FTL C65 N1 TRIPLE n 1.149 0.0200 1.149 0.0200 -FTL C7 C3 DOUBLE y 1.358 0.0118 1.358 0.0118 -FTL C2 C4 DOUBLE y 1.365 0.0100 1.365 0.0100 -FTL C3 C4 SINGLE y 1.402 0.0131 1.402 0.0131 -FTL N3 C10 SINGLE y 1.379 0.0100 1.379 0.0100 -FTL N3 C5 DOUBLE y 1.314 0.0110 1.314 0.0110 -FTL C10 C12 DOUBLE y 1.361 0.0117 1.361 0.0117 -FTL C12 N4 SINGLE y 1.416 0.0200 1.416 0.0200 -FTL C12 C18 SINGLE n 1.496 0.0115 1.496 0.0115 -FTL N4 C5 SINGLE y 1.368 0.0147 1.368 0.0147 -FTL N4 C15 SINGLE n 1.461 0.0100 1.461 0.0100 -FTL C16 C11 DOUBLE y 1.386 0.0100 1.386 0.0100 -FTL C16 C6 SINGLE y 1.383 0.0105 1.383 0.0105 -FTL C11 C13 SINGLE y 1.385 0.0100 1.385 0.0100 -FTL C13 C14 DOUBLE y 1.389 0.0100 1.389 0.0100 -FTL C14 C17 SINGLE y 1.384 0.0119 1.384 0.0119 -FTL C14 C9 SINGLE n 1.433 0.0140 1.433 0.0140 -FTL C17 C6 DOUBLE y 1.377 0.0109 1.377 0.0109 -FTL C9 N5 TRIPLE n 1.149 0.0200 1.149 0.0200 -FTL C8 HC81 SINGLE n 1.089 0.0100 0.981 0.0161 -FTL C8 HC82 SINGLE n 1.089 0.0100 0.981 0.0161 -FTL C43 HC43 SINGLE n 1.082 0.0130 0.941 0.0138 -FTL C44 HC44 SINGLE n 1.082 0.0130 0.934 0.0100 -FTL C47 HC47 SINGLE n 1.082 0.0130 0.941 0.0147 -FTL C54 HC54 SINGLE n 1.082 0.0130 0.944 0.0192 -FTL C55 HC55 SINGLE n 1.082 0.0130 0.944 0.0158 -FTL C56 HC56 SINGLE n 1.082 0.0130 0.944 0.0147 -FTL C7 HC7 SINGLE n 1.082 0.0130 0.944 0.0192 -FTL C2 HC2 SINGLE n 1.082 0.0130 0.944 0.0160 -FTL C3 HC3 SINGLE n 1.082 0.0130 0.944 0.0184 -FTL C4 HC4 SINGLE n 1.082 0.0130 0.944 0.0184 -FTL C10 HC10 SINGLE n 1.082 0.0130 0.942 0.0176 -FTL C5 HC5 SINGLE n 1.082 0.0130 0.941 0.0173 -FTL C15 H151 SINGLE n 1.089 0.0100 0.969 0.0162 -FTL C15 H152 SINGLE n 1.089 0.0100 0.969 0.0162 -FTL C15 H153 SINGLE n 1.089 0.0100 0.969 0.0162 -FTL C16 HC16 SINGLE n 1.082 0.0130 0.944 0.0174 -FTL C13 HC13 SINGLE n 1.082 0.0130 0.944 0.0123 -FTL C17 HC17 SINGLE n 1.082 0.0130 0.941 0.0168 -FTL C6 HC6 SINGLE n 1.082 0.0130 0.938 0.0101 -FTL C18 H181 SINGLE n 1.089 0.0100 0.970 0.0100 -FTL C18 H182 SINGLE n 1.089 0.0100 0.970 0.0100 +FTL C8 N2 SINGLE n 1.460 0.0103 1.460 0.0103 +FTL C8 C11 SINGLE n 1.509 0.0100 1.509 0.0100 +FTL N2 C40 SINGLE n 1.388 0.0200 1.388 0.0200 +FTL N2 C18 SINGLE n 1.454 0.0100 1.454 0.0100 +FTL C40 C43 DOUBLE y 1.405 0.0126 1.405 0.0126 +FTL C40 C47 SINGLE y 1.405 0.0100 1.405 0.0100 +FTL C43 C44 SINGLE y 1.378 0.0104 1.378 0.0104 +FTL C44 C45 DOUBLE y 1.395 0.0100 1.395 0.0100 +FTL C45 C46 SINGLE y 1.405 0.0100 1.405 0.0100 +FTL C45 C65 SINGLE n 1.438 0.0106 1.438 0.0106 +FTL C46 C47 DOUBLE y 1.386 0.0103 1.386 0.0103 +FTL C46 C51 SINGLE n 1.492 0.0100 1.492 0.0100 +FTL C51 C52 DOUBLE y 1.427 0.0100 1.427 0.0100 +FTL C51 C56 SINGLE y 1.375 0.0100 1.375 0.0100 +FTL C52 C53 SINGLE y 1.424 0.0100 1.424 0.0100 +FTL C52 C2 SINGLE y 1.420 0.0113 1.420 0.0113 +FTL C53 C54 DOUBLE y 1.415 0.0100 1.415 0.0100 +FTL C53 C7 SINGLE y 1.415 0.0100 1.415 0.0100 +FTL C54 C55 SINGLE y 1.359 0.0120 1.359 0.0120 +FTL C55 C56 DOUBLE y 1.406 0.0100 1.406 0.0100 +FTL C65 N1 TRIPLE n 1.143 0.0104 1.143 0.0104 +FTL C7 C3 DOUBLE y 1.359 0.0134 1.359 0.0134 +FTL C2 C4 DOUBLE y 1.365 0.0115 1.365 0.0115 +FTL C3 C4 SINGLE y 1.402 0.0144 1.402 0.0144 +FTL N3 C10 SINGLE y 1.377 0.0100 1.377 0.0100 +FTL N3 C5 DOUBLE y 1.314 0.0100 1.314 0.0100 +FTL C10 C12 DOUBLE y 1.380 0.0200 1.380 0.0200 +FTL C12 N4 SINGLE y 1.370 0.0111 1.370 0.0111 +FTL C12 C18 SINGLE n 1.500 0.0113 1.500 0.0113 +FTL N4 C5 SINGLE y 1.353 0.0100 1.353 0.0100 +FTL N4 C15 SINGLE n 1.456 0.0100 1.456 0.0100 +FTL C16 C11 DOUBLE y 1.387 0.0107 1.387 0.0107 +FTL C16 C6 SINGLE y 1.383 0.0130 1.383 0.0130 +FTL C11 C13 SINGLE y 1.387 0.0100 1.387 0.0100 +FTL C13 C14 DOUBLE y 1.388 0.0100 1.388 0.0100 +FTL C14 C17 SINGLE y 1.384 0.0100 1.384 0.0100 +FTL C14 C9 SINGLE n 1.440 0.0100 1.440 0.0100 +FTL C17 C6 DOUBLE y 1.380 0.0112 1.380 0.0112 +FTL C9 N5 TRIPLE n 1.143 0.0104 1.143 0.0104 +FTL C8 HC81 SINGLE n 1.092 0.0100 0.984 0.0179 +FTL C8 HC82 SINGLE n 1.092 0.0100 0.984 0.0179 +FTL C43 HC43 SINGLE n 1.085 0.0150 0.942 0.0140 +FTL C44 HC44 SINGLE n 1.085 0.0150 0.935 0.0100 +FTL C47 HC47 SINGLE n 1.085 0.0150 0.943 0.0178 +FTL C54 HC54 SINGLE n 1.085 0.0150 0.944 0.0200 +FTL C55 HC55 SINGLE n 1.085 0.0150 0.944 0.0162 +FTL C56 HC56 SINGLE n 1.085 0.0150 0.946 0.0180 +FTL C7 HC7 SINGLE n 1.085 0.0150 0.944 0.0200 +FTL C2 HC2 SINGLE n 1.085 0.0150 0.944 0.0171 +FTL C3 HC3 SINGLE n 1.085 0.0150 0.944 0.0200 +FTL C4 HC4 SINGLE n 1.085 0.0150 0.944 0.0200 +FTL C10 HC10 SINGLE n 1.085 0.0150 0.929 0.0143 +FTL C5 HC5 SINGLE n 1.085 0.0150 0.953 0.0200 +FTL C15 H151 SINGLE n 1.092 0.0100 0.972 0.0165 +FTL C15 H152 SINGLE n 1.092 0.0100 0.972 0.0165 +FTL C15 H153 SINGLE n 1.092 0.0100 0.972 0.0165 +FTL C16 HC16 SINGLE n 1.085 0.0150 0.944 0.0143 +FTL C13 HC13 SINGLE n 1.085 0.0150 0.945 0.0132 +FTL C17 HC17 SINGLE n 1.085 0.0150 0.943 0.0163 +FTL C6 HC6 SINGLE n 1.085 0.0150 0.938 0.0100 +FTL C18 H181 SINGLE n 1.092 0.0100 0.970 0.0100 +FTL C18 H182 SINGLE n 1.092 0.0100 0.970 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -158,108 +222,109 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FTL N2 C8 C11 114.250 1.50 -FTL N2 C8 HC81 108.670 1.50 -FTL N2 C8 HC82 108.670 1.50 -FTL C11 C8 HC81 108.776 1.50 -FTL C11 C8 HC82 108.776 1.50 -FTL HC81 C8 HC82 107.736 1.50 -FTL C8 N2 C40 121.705 1.50 -FTL C8 N2 C18 117.695 2.12 -FTL C40 N2 C18 120.600 1.50 -FTL N2 C40 C43 119.884 1.50 -FTL N2 C40 C47 119.884 1.50 -FTL C43 C40 C47 120.232 2.01 -FTL C40 C43 C44 120.989 1.50 -FTL C40 C43 HC43 119.270 1.50 -FTL C44 C43 HC43 119.742 1.50 -FTL C43 C44 C45 119.934 1.50 -FTL C43 C44 HC44 119.644 1.50 -FTL C45 C44 HC44 120.421 1.50 -FTL C44 C45 C46 120.847 1.50 -FTL C44 C45 C65 117.676 1.50 -FTL C46 C45 C65 121.467 1.71 -FTL C45 C46 C47 117.972 1.50 -FTL C45 C46 C51 121.118 1.77 -FTL C47 C46 C51 120.910 1.50 -FTL C40 C47 C46 120.036 1.50 -FTL C40 C47 HC47 120.245 1.50 -FTL C46 C47 HC47 119.719 1.50 -FTL C46 C51 C52 122.142 1.50 -FTL C46 C51 C56 118.740 2.04 -FTL C52 C51 C56 119.118 1.50 -FTL C51 C52 C53 118.903 1.50 -FTL C51 C52 C2 122.959 1.50 -FTL C53 C52 C2 118.139 1.50 -FTL C52 C53 C54 119.088 1.50 -FTL C52 C53 C7 119.096 1.50 -FTL C54 C53 C7 121.815 1.50 -FTL C53 C54 C55 120.971 1.50 -FTL C53 C54 HC54 119.396 1.50 -FTL C55 C54 HC54 119.624 1.50 -FTL C54 C55 C56 119.820 1.50 -FTL C54 C55 HC55 119.985 1.50 -FTL C56 C55 HC55 120.196 1.50 -FTL C51 C56 C55 122.109 1.50 -FTL C51 C56 HC56 118.897 1.50 -FTL C55 C56 HC56 118.994 1.50 -FTL C45 C65 N1 177.968 1.50 -FTL C53 C7 C3 120.974 1.50 -FTL C53 C7 HC7 119.396 1.50 -FTL C3 C7 HC7 119.624 1.50 -FTL C52 C2 C4 121.049 1.50 -FTL C52 C2 HC2 119.380 1.50 -FTL C4 C2 HC2 119.571 1.50 -FTL C7 C3 C4 120.363 1.50 -FTL C7 C3 HC3 119.851 1.50 -FTL C4 C3 HC3 119.795 1.50 -FTL C2 C4 C3 120.363 1.50 -FTL C2 C4 HC4 119.851 1.50 -FTL C3 C4 HC4 119.795 1.50 -FTL C10 N3 C5 104.800 1.50 -FTL N3 C10 C12 110.592 1.50 -FTL N3 C10 HC10 124.195 2.11 -FTL C12 C10 HC10 125.213 1.50 -FTL C10 C12 N4 107.530 2.05 -FTL C10 C12 C18 129.001 2.99 -FTL N4 C12 C18 123.469 1.50 -FTL C12 N4 C5 108.641 1.96 -FTL C12 N4 C15 123.852 2.56 -FTL C5 N4 C15 124.795 3.00 -FTL N3 C5 N4 113.063 1.50 -FTL N3 C5 HC5 124.087 1.50 -FTL N4 C5 HC5 122.850 1.68 -FTL N4 C15 H151 109.303 1.50 -FTL N4 C15 H152 109.303 1.50 -FTL N4 C15 H153 109.303 1.50 -FTL H151 C15 H152 109.448 1.52 -FTL H151 C15 H153 109.448 1.52 -FTL H152 C15 H153 109.448 1.52 -FTL C11 C16 C6 120.372 1.50 -FTL C11 C16 HC16 119.777 1.50 -FTL C6 C16 HC16 119.850 1.50 -FTL C8 C11 C16 120.704 1.58 -FTL C8 C11 C13 120.640 1.50 -FTL C16 C11 C13 118.657 1.50 -FTL C11 C13 C14 121.202 1.50 -FTL C11 C13 HC13 119.062 1.50 -FTL C14 C13 HC13 119.737 1.50 -FTL C13 C14 C17 120.474 1.50 -FTL C13 C14 C9 119.533 1.50 -FTL C17 C14 C9 119.993 1.50 -FTL C14 C17 C6 119.193 1.50 -FTL C14 C17 HC17 120.644 1.50 -FTL C6 C17 HC17 120.163 1.50 -FTL C16 C6 C17 120.102 1.50 -FTL C16 C6 HC6 119.949 1.50 -FTL C17 C6 HC6 119.949 1.50 -FTL C14 C9 N5 177.968 1.50 -FTL N2 C18 C12 112.347 2.26 -FTL N2 C18 H181 109.085 1.50 -FTL N2 C18 H182 109.085 1.50 -FTL C12 C18 H181 108.975 1.50 -FTL C12 C18 H182 108.975 1.50 -FTL H181 C18 H182 107.774 1.50 +FTL N2 C8 C11 114.353 2.39 +FTL N2 C8 HC81 108.671 1.50 +FTL N2 C8 HC82 108.671 1.50 +FTL C11 C8 HC81 108.734 1.50 +FTL C11 C8 HC82 108.734 1.50 +FTL HC81 C8 HC82 107.727 1.50 +FTL C8 N2 C40 121.425 3.00 +FTL C8 N2 C18 117.660 3.00 +FTL C40 N2 C18 120.915 1.86 +FTL N2 C40 C43 119.968 1.50 +FTL N2 C40 C47 119.968 1.50 +FTL C43 C40 C47 120.064 3.00 +FTL C40 C43 C44 121.025 1.50 +FTL C40 C43 HC43 119.242 1.50 +FTL C44 C43 HC43 119.732 1.50 +FTL C43 C44 C45 120.103 1.50 +FTL C43 C44 HC44 119.714 1.50 +FTL C45 C44 HC44 120.183 1.50 +FTL C44 C45 C46 120.413 1.50 +FTL C44 C45 C65 118.312 1.50 +FTL C46 C45 C65 121.275 2.63 +FTL C45 C46 C47 118.374 1.50 +FTL C45 C46 C51 120.708 1.50 +FTL C47 C46 C51 120.918 1.50 +FTL C40 C47 C46 120.020 1.50 +FTL C40 C47 HC47 120.202 1.50 +FTL C46 C47 HC47 119.778 1.50 +FTL C46 C51 C52 122.014 1.50 +FTL C46 C51 C56 118.810 3.00 +FTL C52 C51 C56 119.176 1.50 +FTL C51 C52 C53 118.971 1.50 +FTL C51 C52 C2 122.860 1.50 +FTL C53 C52 C2 118.169 1.50 +FTL C52 C53 C54 119.076 1.50 +FTL C52 C53 C7 119.100 1.50 +FTL C54 C53 C7 121.824 1.51 +FTL C53 C54 C55 120.923 1.50 +FTL C53 C54 HC54 119.420 1.50 +FTL C55 C54 HC54 119.657 1.50 +FTL C54 C55 C56 119.879 1.50 +FTL C54 C55 HC55 119.959 1.50 +FTL C56 C55 HC55 120.162 1.50 +FTL C51 C56 C55 121.967 1.50 +FTL C51 C56 HC56 118.958 1.50 +FTL C55 C56 HC56 119.082 1.50 +FTL C45 C65 N1 180.000 3.00 +FTL C53 C7 C3 120.947 1.50 +FTL C53 C7 HC7 119.408 1.50 +FTL C3 C7 HC7 119.645 1.50 +FTL C52 C2 C4 121.035 1.50 +FTL C52 C2 HC2 119.390 1.50 +FTL C4 C2 HC2 119.576 1.50 +FTL C7 C3 C4 120.375 1.50 +FTL C7 C3 HC3 119.828 1.50 +FTL C4 C3 HC3 119.797 1.50 +FTL C2 C4 C3 120.375 1.50 +FTL C2 C4 HC4 119.828 1.50 +FTL C3 C4 HC4 119.797 1.50 +FTL C10 N3 C5 104.663 1.50 +FTL N3 C10 C12 109.861 2.34 +FTL N3 C10 HC10 124.950 3.00 +FTL C12 C10 HC10 125.190 1.50 +FTL C10 C12 N4 105.808 1.50 +FTL C10 C12 C18 129.952 3.00 +FTL N4 C12 C18 124.240 1.50 +FTL C12 N4 C5 107.323 1.50 +FTL C12 N4 C15 126.525 1.50 +FTL C5 N4 C15 126.152 2.62 +FTL N3 C5 N4 112.345 1.50 +FTL N3 C5 HC5 124.440 2.31 +FTL N4 C5 HC5 123.215 1.50 +FTL N4 C15 H151 109.456 1.50 +FTL N4 C15 H152 109.456 1.50 +FTL N4 C15 H153 109.456 1.50 +FTL H151 C15 H152 109.457 2.81 +FTL H151 C15 H153 109.457 2.81 +FTL H152 C15 H153 109.457 2.81 +FTL C11 C16 C6 120.552 1.50 +FTL C11 C16 HC16 119.687 1.50 +FTL C6 C16 HC16 119.761 1.50 +FTL C8 C11 C16 121.034 2.40 +FTL C8 C11 C13 120.071 2.88 +FTL C16 C11 C13 118.894 1.50 +FTL C11 C13 C14 120.438 1.50 +FTL C11 C13 HC13 119.408 1.50 +FTL C14 C13 HC13 120.154 1.50 +FTL C13 C14 C17 120.648 1.50 +FTL C13 C14 C9 119.438 1.50 +FTL C17 C14 C9 119.914 1.50 +FTL C14 C17 C6 119.179 1.50 +FTL C14 C17 HC17 120.625 1.50 +FTL C6 C17 HC17 120.196 1.50 +FTL C16 C6 C17 120.288 1.50 +FTL C16 C6 HC6 119.856 1.50 +FTL C17 C6 HC6 119.856 1.50 +FTL C14 C9 N5 180.000 3.00 +FTL N2 C18 C12 112.034 3.00 +FTL N2 C18 H181 108.988 1.50 +FTL N2 C18 H182 108.988 1.50 +FTL C12 C18 H181 109.019 1.50 +FTL C12 C18 H182 109.019 1.50 +FTL H181 C18 H182 107.857 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -270,122 +335,164 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FTL sp2_sp3_5 C18 N2 C8 C11 -60.000 10.0 6 -FTL sp2_sp3_8 C16 C11 C8 N2 -90.000 10.0 6 -FTL const_79 C52 C53 C54 C55 0.000 10.0 2 -FTL const_39 C52 C53 C7 C3 0.000 10.0 2 -FTL const_83 C53 C54 C55 C56 0.000 10.0 2 -FTL const_87 C54 C55 C56 C51 0.000 10.0 2 -FTL const_43 C4 C3 C7 C53 0.000 10.0 2 -FTL const_51 C52 C2 C4 C3 0.000 10.0 2 -FTL const_47 C7 C3 C4 C2 0.000 10.0 2 -FTL sp2_sp2_1 C43 C40 N2 C8 180.000 5.0 2 -FTL sp2_sp3_14 C8 N2 C18 C12 120.000 10.0 6 -FTL const_sp2_sp2_1 C12 C10 N3 C5 0.000 5.0 2 -FTL const_103 N4 C5 N3 C10 0.000 10.0 2 -FTL const_sp2_sp2_4 N3 C10 C12 C18 180.000 5.0 2 -FTL const_10 C18 C12 N4 C15 0.000 10.0 2 -FTL sp2_sp3_20 C10 C12 C18 N2 -90.000 10.0 6 -FTL const_12 N3 C5 N4 C15 180.000 10.0 2 -FTL sp2_sp3_25 C12 N4 C15 H151 150.000 10.0 6 -FTL const_17 C8 C11 C16 C6 180.000 10.0 2 -FTL const_105 C11 C16 C6 C17 0.000 10.0 2 -FTL const_21 C8 C11 C13 C14 180.000 10.0 2 -FTL const_24 C11 C13 C14 C9 180.000 10.0 2 -FTL const_29 C9 C14 C17 C6 180.000 10.0 2 -FTL other_tor_3 N5 C9 C14 C13 90.000 10.0 1 -FTL const_57 N2 C40 C43 C44 180.000 10.0 2 -FTL const_93 N2 C40 C47 C46 180.000 10.0 2 -FTL const_31 C14 C17 C6 C16 0.000 10.0 2 -FTL const_59 C40 C43 C44 C45 0.000 10.0 2 -FTL const_64 C43 C44 C45 C65 180.000 10.0 2 -FTL other_tor_1 N1 C65 C45 C44 90.000 10.0 1 -FTL const_69 C65 C45 C46 C47 180.000 10.0 2 -FTL const_71 C45 C46 C47 C40 0.000 10.0 2 -FTL sp2_sp2_5 C45 C46 C51 C52 180.000 5.0 2 -FTL const_97 C46 C51 C56 C55 180.000 10.0 2 -FTL const_77 C46 C51 C52 C53 180.000 10.0 2 -FTL const_35 C51 C52 C53 C54 0.000 10.0 2 -FTL const_100 C4 C2 C52 C51 180.000 10.0 2 +FTL sp2_sp3_1 C18 N2 C8 C11 -60.000 20.0 6 +FTL sp2_sp3_2 C16 C11 C8 N2 -90.000 20.0 6 +FTL const_0 C52 C53 C54 C55 0.000 0.0 1 +FTL const_1 C52 C53 C7 C3 0.000 0.0 1 +FTL const_2 C53 C54 C55 C56 0.000 0.0 1 +FTL const_3 C54 C55 C56 C51 0.000 0.0 1 +FTL const_4 C4 C3 C7 C53 0.000 0.0 1 +FTL const_5 C52 C2 C4 C3 0.000 0.0 1 +FTL const_6 C7 C3 C4 C2 0.000 0.0 1 +FTL sp2_sp2_1 C43 C40 N2 C8 180.000 5.0 2 +FTL sp2_sp3_3 C8 N2 C18 C12 120.000 20.0 6 +FTL const_7 C12 C10 N3 C5 0.000 0.0 1 +FTL const_8 N4 C5 N3 C10 0.000 0.0 1 +FTL const_9 N3 C10 C12 C18 180.000 0.0 1 +FTL const_10 C18 C12 N4 C15 0.000 0.0 1 +FTL sp2_sp3_4 C10 C12 C18 N2 -90.000 20.0 6 +FTL const_11 N3 C5 N4 C15 180.000 0.0 1 +FTL sp2_sp3_5 C12 N4 C15 H151 150.000 20.0 6 +FTL const_12 C8 C11 C16 C6 180.000 0.0 1 +FTL const_13 C11 C16 C6 C17 0.000 0.0 1 +FTL const_14 C8 C11 C13 C14 180.000 0.0 1 +FTL const_15 C11 C13 C14 C9 180.000 0.0 1 +FTL const_16 C9 C14 C17 C6 180.000 0.0 1 +FTL const_17 N2 C40 C43 C44 180.000 0.0 1 +FTL const_18 N2 C40 C47 C46 180.000 0.0 1 +FTL const_19 C14 C17 C6 C16 0.000 0.0 1 +FTL const_20 C40 C43 C44 C45 0.000 0.0 1 +FTL const_21 C43 C44 C45 C65 180.000 0.0 1 +FTL const_22 C65 C45 C46 C47 180.000 0.0 1 +FTL const_23 C45 C46 C47 C40 0.000 0.0 1 +FTL sp2_sp2_2 C45 C46 C51 C52 180.000 5.0 2 +FTL const_24 C46 C51 C56 C55 180.000 0.0 1 +FTL const_25 C46 C51 C52 C53 180.000 0.0 1 +FTL const_26 C51 C52 C53 C54 0.000 0.0 1 +FTL const_27 C4 C2 C52 C51 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FTL plan-1 C2 0.020 -FTL plan-1 C3 0.020 -FTL plan-1 C4 0.020 -FTL plan-1 C46 0.020 -FTL plan-1 C51 0.020 -FTL plan-1 C52 0.020 -FTL plan-1 C53 0.020 -FTL plan-1 C54 0.020 -FTL plan-1 C55 0.020 -FTL plan-1 C56 0.020 -FTL plan-1 C7 0.020 -FTL plan-1 HC2 0.020 -FTL plan-1 HC3 0.020 -FTL plan-1 HC4 0.020 -FTL plan-1 HC54 0.020 -FTL plan-1 HC55 0.020 -FTL plan-1 HC56 0.020 -FTL plan-1 HC7 0.020 -FTL plan-2 C10 0.020 -FTL plan-2 C12 0.020 -FTL plan-2 C15 0.020 -FTL plan-2 C18 0.020 -FTL plan-2 C5 0.020 -FTL plan-2 HC10 0.020 -FTL plan-2 HC5 0.020 -FTL plan-2 N3 0.020 -FTL plan-2 N4 0.020 -FTL plan-3 C11 0.020 -FTL plan-3 C13 0.020 -FTL plan-3 C14 0.020 -FTL plan-3 C16 0.020 -FTL plan-3 C17 0.020 -FTL plan-3 C6 0.020 -FTL plan-3 C8 0.020 -FTL plan-3 C9 0.020 -FTL plan-3 HC13 0.020 -FTL plan-3 HC16 0.020 -FTL plan-3 HC17 0.020 -FTL plan-3 HC6 0.020 -FTL plan-4 C40 0.020 -FTL plan-4 C43 0.020 -FTL plan-4 C44 0.020 -FTL plan-4 C45 0.020 -FTL plan-4 C46 0.020 -FTL plan-4 C47 0.020 -FTL plan-4 C51 0.020 -FTL plan-4 C65 0.020 -FTL plan-4 HC43 0.020 -FTL plan-4 HC44 0.020 -FTL plan-4 HC47 0.020 -FTL plan-4 N2 0.020 -FTL plan-5 C18 0.020 -FTL plan-5 C40 0.020 -FTL plan-5 C8 0.020 -FTL plan-5 N2 0.020 +FTL plan-1 C2 0.020 +FTL plan-1 C46 0.020 +FTL plan-1 C51 0.020 +FTL plan-1 C52 0.020 +FTL plan-1 C53 0.020 +FTL plan-1 C54 0.020 +FTL plan-1 C55 0.020 +FTL plan-1 C56 0.020 +FTL plan-1 C7 0.020 +FTL plan-1 HC54 0.020 +FTL plan-1 HC55 0.020 +FTL plan-1 HC56 0.020 +FTL plan-2 C2 0.020 +FTL plan-2 C3 0.020 +FTL plan-2 C4 0.020 +FTL plan-2 C51 0.020 +FTL plan-2 C52 0.020 +FTL plan-2 C53 0.020 +FTL plan-2 C54 0.020 +FTL plan-2 C7 0.020 +FTL plan-2 HC2 0.020 +FTL plan-2 HC3 0.020 +FTL plan-2 HC4 0.020 +FTL plan-2 HC7 0.020 +FTL plan-3 C10 0.020 +FTL plan-3 C12 0.020 +FTL plan-3 C15 0.020 +FTL plan-3 C18 0.020 +FTL plan-3 C5 0.020 +FTL plan-3 HC10 0.020 +FTL plan-3 HC5 0.020 +FTL plan-3 N3 0.020 +FTL plan-3 N4 0.020 +FTL plan-4 C11 0.020 +FTL plan-4 C13 0.020 +FTL plan-4 C14 0.020 +FTL plan-4 C16 0.020 +FTL plan-4 C17 0.020 +FTL plan-4 C6 0.020 +FTL plan-4 C8 0.020 +FTL plan-4 C9 0.020 +FTL plan-4 HC13 0.020 +FTL plan-4 HC16 0.020 +FTL plan-4 HC17 0.020 +FTL plan-4 HC6 0.020 +FTL plan-5 C40 0.020 +FTL plan-5 C43 0.020 +FTL plan-5 C44 0.020 +FTL plan-5 C45 0.020 +FTL plan-5 C46 0.020 +FTL plan-5 C47 0.020 +FTL plan-5 C51 0.020 +FTL plan-5 C65 0.020 +FTL plan-5 HC43 0.020 +FTL plan-5 HC44 0.020 +FTL plan-5 HC47 0.020 +FTL plan-5 N2 0.020 +FTL plan-6 C18 0.020 +FTL plan-6 C40 0.020 +FTL plan-6 C8 0.020 +FTL plan-6 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FTL ring-1 C51 YES +FTL ring-1 C52 YES +FTL ring-1 C53 YES +FTL ring-1 C54 YES +FTL ring-1 C55 YES +FTL ring-1 C56 YES +FTL ring-2 C52 YES +FTL ring-2 C53 YES +FTL ring-2 C7 YES +FTL ring-2 C2 YES +FTL ring-2 C3 YES +FTL ring-2 C4 YES +FTL ring-3 N3 YES +FTL ring-3 C10 YES +FTL ring-3 C12 YES +FTL ring-3 N4 YES +FTL ring-3 C5 YES +FTL ring-4 C16 YES +FTL ring-4 C11 YES +FTL ring-4 C13 YES +FTL ring-4 C14 YES +FTL ring-4 C17 YES +FTL ring-4 C6 YES +FTL ring-5 C40 YES +FTL ring-5 C43 YES +FTL ring-5 C44 YES +FTL ring-5 C45 YES +FTL ring-5 C46 YES +FTL ring-5 C47 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -FTL SMILES ACDLabs 10.04 N#Cc5c(c2c1ccccc1ccc2)cc(N(Cc3cccc(C#N)c3)Cc4cncn4C)cc5 -FTL SMILES_CANONICAL CACTVS 3.341 Cn1cncc1CN(Cc2cccc(c2)C#N)c3ccc(C#N)c(c3)c4cccc5ccccc45 -FTL SMILES CACTVS 3.341 Cn1cncc1CN(Cc2cccc(c2)C#N)c3ccc(C#N)c(c3)c4cccc5ccccc45 -FTL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1cncc1CN(Cc2cccc(c2)C#N)c3ccc(c(c3)c4cccc5c4cccc5)C#N -FTL SMILES "OpenEye OEToolkits" 1.5.0 Cn1cncc1CN(Cc2cccc(c2)C#N)c3ccc(c(c3)c4cccc5c4cccc5)C#N -FTL InChI InChI 1.03 InChI=1S/C30H23N5/c1-34-21-33-18-27(34)20-35(19-23-7-4-6-22(14-23)16-31)26-13-12-25(17-32)30(15-26)29-11-5-9-24-8-2-3-10-28(24)29/h2-15,18,21H,19-20H2,1H3 -FTL InChIKey InChI 1.03 IQZCODLAPFPVNS-UHFFFAOYSA-N +FTL SMILES ACDLabs 10.04 "N#Cc5c(c2c1ccccc1ccc2)cc(N(Cc3cccc(C#N)c3)Cc4cncn4C)cc5" +FTL SMILES_CANONICAL CACTVS 3.341 "Cn1cncc1CN(Cc2cccc(c2)C#N)c3ccc(C#N)c(c3)c4cccc5ccccc45" +FTL SMILES CACTVS 3.341 "Cn1cncc1CN(Cc2cccc(c2)C#N)c3ccc(C#N)c(c3)c4cccc5ccccc45" +FTL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cn1cncc1CN(Cc2cccc(c2)C#N)c3ccc(c(c3)c4cccc5c4cccc5)C#N" +FTL SMILES "OpenEye OEToolkits" 1.5.0 "Cn1cncc1CN(Cc2cccc(c2)C#N)c3ccc(c(c3)c4cccc5c4cccc5)C#N" +FTL InChI InChI 1.03 "InChI=1S/C30H23N5/c1-34-21-33-18-27(34)20-35(19-23-7-4-6-22(14-23)16-31)26-13-12-25(17-32)30(15-26)29-11-5-9-24-8-2-3-10-28(24)29/h2-15,18,21H,19-20H2,1H3" +FTL InChIKey InChI 1.03 IQZCODLAPFPVNS-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FTL acedrg 243 "dictionary generator" -FTL acedrg_database 11 "data source" -FTL rdkit 2017.03.2 "Chemoinformatics tool" -FTL refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FTL acedrg 326 "dictionary generator" +FTL acedrg_database 12 "data source" +FTL rdkit 2023.03.3 "Chemoinformatics tool" +FTL servalcat 0.4.120 'optimization tool' diff --git a/f/FU6.cif b/f/FU6.cif index cad916fa3..e96d3e747 100644 --- a/f/FU6.cif +++ b/f/FU6.cif @@ -7,115 +7,163 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FU6 FU6 3-(1H-indazol-3-yl)-5-(prop-2-enoylamino)-N-prop-2-ynyl-benzamide NON-POLYMER 42 26 . +FU6 FU6 "3-(1H-indazol-3-yl)-5-(prop-2-enoylamino)-N-prop-2-ynyl-benzamide" NON-POLYMER 42 26 . data_comp_FU6 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FU6 O01 O O 0 22.126 13.738 6.174 -FU6 C02 C C 0 23.253 14.224 6.016 -FU6 N03 N NH1 0 24.016 13.934 4.944 -FU6 C04 C CR6 0 24.141 12.702 4.258 -FU6 C05 C CR16 0 24.299 12.733 2.868 -FU6 C06 C CR6 0 24.426 11.540 2.146 -FU6 C07 C CR16 0 24.407 10.325 2.828 -FU6 C08 C CR6 0 24.247 10.283 4.217 -FU6 C09 C CR16 0 24.119 11.476 4.929 -FU6 C10 C CR5 0 24.220 8.993 4.927 -FU6 N11 N NRD5 0 23.538 7.976 4.407 -FU6 N12 N NR5 0 23.674 6.920 5.250 -FU6 C13 C CR56 0 24.436 7.250 6.316 -FU6 C14 C CR16 0 24.851 6.514 7.436 -FU6 C15 C CR16 0 25.642 7.164 8.363 -FU6 C16 C CR16 0 26.019 8.501 8.197 -FU6 C17 C CR16 0 25.609 9.225 7.092 -FU6 C18 C CR56 0 24.804 8.595 6.133 -FU6 C19 C C 0 24.599 11.586 0.653 -FU6 O20 O O 0 25.412 12.360 0.147 -FU6 N21 N NH1 0 23.851 10.748 -0.078 -FU6 C22 C CH2 0 23.984 10.637 -1.530 -FU6 C23 C CSP 0 23.336 11.754 -2.224 -FU6 C24 C CSP 0 22.780 12.617 -2.803 -FU6 C25 C C1 0 23.875 15.167 6.981 -FU6 C26 C C2 0 23.274 15.567 8.081 -FU6 H1 H H 0 24.492 14.594 4.615 -FU6 H2 H H 0 24.315 13.560 2.423 -FU6 H3 H H 0 24.492 9.528 2.348 -FU6 H4 H H 0 24.014 11.450 5.860 -FU6 H5 H H 0 23.294 6.150 5.076 -FU6 H6 H H 0 24.601 5.619 7.551 -FU6 H7 H H 0 25.936 6.695 9.124 -FU6 H8 H H 0 26.561 8.915 8.850 -FU6 H9 H H 0 25.866 10.128 6.985 -FU6 H15 H H 0 23.250 10.256 0.309 -FU6 H10 H H 0 23.576 9.787 -1.828 -FU6 H16 H H 0 24.943 10.612 -1.772 -FU6 H11 H H 0 22.353 13.337 -3.254 -FU6 H12 H H 0 24.738 15.481 6.782 -FU6 H13 H H 0 23.710 16.173 8.666 -FU6 H14 H H 0 22.406 15.254 8.295 +FU6 O01 O1 O O 0 2.806 3.701 0.827 +FU6 C02 C1 C C 0 1.602 3.966 0.884 +FU6 N03 N1 N NH1 0 0.615 3.036 0.715 +FU6 C04 C2 C CR6 0 0.670 1.636 0.455 +FU6 C05 C3 C CR16 0 1.858 0.865 0.356 +FU6 C06 C4 C CR6 0 1.811 -0.506 0.081 +FU6 C07 C5 C CR16 0 0.558 -1.101 -0.054 +FU6 C08 C6 C CR6 0 -0.627 -0.359 -0.006 +FU6 C09 C7 C CR16 0 -0.544 1.005 0.283 +FU6 C10 C8 C CR5 0 -1.938 -1.032 -0.160 +FU6 N11 N2 N N20 0 -2.015 -2.354 -0.010 +FU6 N12 N3 N NH1 0 -3.297 -2.738 -0.206 +FU6 C13 C9 C CR56 0 -4.086 -1.671 -0.525 +FU6 C14 C10 C CR16 0 -5.450 -1.585 -0.822 +FU6 C15 C11 C CR16 0 -5.957 -0.338 -1.112 +FU6 C16 C12 C CR16 0 -5.152 0.799 -1.108 +FU6 C17 C13 C CR16 0 -3.802 0.719 -0.812 +FU6 C18 C14 C CR56 0 -3.243 -0.543 -0.512 +FU6 C19 C15 C C 0 3.127 -1.254 0.012 +FU6 O20 O2 O O 0 4.175 -0.641 -0.227 +FU6 N21 N4 N NH1 0 3.120 -2.594 0.135 +FU6 C22 C16 C CH2 0 4.295 -3.414 -0.151 +FU6 C23 C17 C CSP 0 4.042 -4.839 0.058 +FU6 C24 C18 C CSP 0 3.840 -5.985 0.228 +FU6 C25 C19 C C1 0 1.127 5.355 1.140 +FU6 C26 C20 C C2 0 1.941 6.372 1.322 +FU6 H1 H1 H H 0 -0.198 3.353 0.783 +FU6 H2 H2 H H 0 2.685 1.283 0.473 +FU6 H3 H3 H H 0 0.512 -2.020 -0.254 +FU6 H4 H4 H H 0 -1.329 1.507 0.348 +FU6 H5 H5 H H 0 -3.546 -3.577 -0.141 +FU6 H6 H6 H H 0 -5.998 -2.347 -0.829 +FU6 H7 H7 H H 0 -6.872 -0.252 -1.318 +FU6 H8 H8 H H 0 -5.534 1.637 -1.311 +FU6 H9 H9 H H 0 -3.266 1.497 -0.815 +FU6 H15 H15 H H 0 2.418 -2.995 0.438 +FU6 H10 H10 H H 0 4.567 -3.271 -1.083 +FU6 H16 H16 H H 0 5.033 -3.131 0.430 +FU6 H11 H11 H H 0 3.676 -6.914 0.365 +FU6 H12 H12 H H 0 0.200 5.501 1.171 +FU6 H13 H13 H H 0 1.591 7.238 1.481 +FU6 H14 H14 H H 0 2.880 6.248 1.295 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FU6 O01 O(CCN) +FU6 C02 C(NC[6a]H)(CCH)(O) +FU6 N03 N(C[6a]C[6a]2)(CCO)(H) +FU6 C04 C[6a](C[6a]C[6a]H)2(NCH){3|C<3>} +FU6 C05 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +FU6 C06 C[6a](C[6a]C[6a]H)2(CNO){1|N<3>,2|C<3>} +FU6 C07 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|H<1>} +FU6 C08 C[6a](C[5a]C[5a,6a]N[5a])(C[6a]C[6a]H)2{2|N<3>,4|C<3>} +FU6 C09 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]N)(H){1|N<2>,2|C<3>,2|H<1>} +FU6 C10 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){4|C<3>,4|H<1>} +FU6 N11 N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H){4|C<3>} +FU6 N12 N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){1|H<1>,3|C<3>} +FU6 C13 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]H){2|C<3>,2|H<1>} +FU6 C14 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +FU6 C15 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +FU6 C16 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +FU6 C17 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +FU6 C18 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H){3|C<3>,3|H<1>} +FU6 C19 C(C[6a]C[6a]2)(NCH)(O) +FU6 O20 O(CC[6a]N) +FU6 N21 N(CC[6a]O)(CCHH)(H) +FU6 C22 C(NCH)(CC)(H)2 +FU6 C23 C(CHHN)(CH) +FU6 C24 C(CC)(H) +FU6 C25 C(CHH)(CNO)(H) +FU6 C26 C(CCH)(H)2 +FU6 H1 H(NC[6a]C) +FU6 H2 H(C[6a]C[6a]2) +FU6 H3 H(C[6a]C[6a]2) +FU6 H4 H(C[6a]C[6a]2) +FU6 H5 H(N[5a]C[5a,6a]N[5a]) +FU6 H6 H(C[6a]C[5a,6a]C[6a]) +FU6 H7 H(C[6a]C[6a]2) +FU6 H8 H(C[6a]C[6a]2) +FU6 H9 H(C[6a]C[5a,6a]C[6a]) +FU6 H15 H(NCC) +FU6 H10 H(CCHN) +FU6 H16 H(CCHN) +FU6 H11 H(CC) +FU6 H12 H(CCC) +FU6 H13 H(CCH) +FU6 H14 H(CCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FU6 C23 C24 TRIPLE n 1.178 0.0107 1.178 0.0107 -FU6 C22 C23 SINGLE n 1.466 0.0100 1.466 0.0100 -FU6 N21 C22 SINGLE n 1.461 0.0100 1.461 0.0100 -FU6 C19 N21 SINGLE n 1.335 0.0100 1.335 0.0100 -FU6 C19 O20 DOUBLE n 1.230 0.0114 1.230 0.0114 -FU6 C06 C19 SINGLE n 1.502 0.0100 1.502 0.0100 -FU6 C06 C07 DOUBLE y 1.389 0.0100 1.389 0.0100 -FU6 C05 C06 SINGLE y 1.398 0.0100 1.398 0.0100 -FU6 C07 C08 SINGLE y 1.394 0.0100 1.394 0.0100 -FU6 C04 C05 DOUBLE y 1.396 0.0100 1.396 0.0100 -FU6 C10 N11 DOUBLE y 1.327 0.0100 1.327 0.0100 -FU6 N11 N12 SINGLE y 1.356 0.0100 1.356 0.0100 +FU6 C23 C24 TRIPLE n 1.176 0.0105 1.176 0.0105 +FU6 C22 C23 SINGLE n 1.462 0.0100 1.462 0.0100 +FU6 N21 C22 SINGLE n 1.457 0.0100 1.457 0.0100 +FU6 C19 N21 SINGLE n 1.336 0.0103 1.336 0.0103 +FU6 C19 O20 DOUBLE n 1.230 0.0143 1.230 0.0143 +FU6 C06 C19 SINGLE n 1.501 0.0108 1.501 0.0108 +FU6 C06 C07 DOUBLE y 1.391 0.0100 1.391 0.0100 +FU6 C05 C06 SINGLE y 1.396 0.0100 1.396 0.0100 +FU6 C07 C08 SINGLE y 1.395 0.0100 1.395 0.0100 +FU6 C04 C05 DOUBLE y 1.405 0.0200 1.405 0.0200 +FU6 C10 N11 DOUBLE y 1.328 0.0100 1.328 0.0100 +FU6 N11 N12 SINGLE y 1.352 0.0100 1.352 0.0100 FU6 C08 C10 SINGLE n 1.471 0.0100 1.471 0.0100 -FU6 C08 C09 DOUBLE y 1.391 0.0100 1.391 0.0100 -FU6 C04 C09 SINGLE y 1.393 0.0100 1.393 0.0100 -FU6 N03 C04 SINGLE n 1.413 0.0100 1.413 0.0100 -FU6 C10 C18 SINGLE y 1.400 0.0187 1.400 0.0187 -FU6 N12 C13 SINGLE y 1.352 0.0101 1.352 0.0101 -FU6 C02 N03 SINGLE n 1.345 0.0116 1.345 0.0116 -FU6 C13 C18 DOUBLE y 1.406 0.0100 1.406 0.0100 -FU6 C17 C18 SINGLE y 1.398 0.0100 1.398 0.0100 -FU6 C13 C14 SINGLE y 1.400 0.0100 1.400 0.0100 -FU6 C02 C25 SINGLE n 1.483 0.0100 1.483 0.0100 -FU6 O01 C02 DOUBLE n 1.236 0.0100 1.236 0.0100 -FU6 C25 C26 DOUBLE n 1.310 0.0200 1.310 0.0200 -FU6 C14 C15 DOUBLE y 1.377 0.0100 1.377 0.0100 -FU6 C16 C17 DOUBLE y 1.381 0.0100 1.381 0.0100 -FU6 C15 C16 SINGLE y 1.395 0.0112 1.395 0.0112 -FU6 N03 H1 SINGLE n 1.016 0.0100 0.876 0.0200 -FU6 C05 H2 SINGLE n 1.082 0.0130 0.939 0.0130 -FU6 C07 H3 SINGLE n 1.082 0.0130 0.935 0.0100 -FU6 C09 H4 SINGLE n 1.082 0.0130 0.937 0.0103 -FU6 N12 H5 SINGLE n 1.016 0.0100 0.876 0.0200 -FU6 C14 H6 SINGLE n 1.082 0.0130 0.936 0.0156 -FU6 C15 H7 SINGLE n 1.082 0.0130 0.941 0.0181 -FU6 C16 H8 SINGLE n 1.082 0.0130 0.944 0.0181 -FU6 C17 H9 SINGLE n 1.082 0.0130 0.945 0.0166 -FU6 N21 H15 SINGLE n 1.016 0.0100 0.867 0.0200 -FU6 C22 H10 SINGLE n 1.089 0.0100 0.989 0.0100 -FU6 C22 H16 SINGLE n 1.089 0.0100 0.989 0.0100 -FU6 C24 H11 SINGLE n 1.048 0.0100 0.950 0.0200 -FU6 C25 H12 SINGLE n 1.082 0.0130 0.940 0.0118 -FU6 C26 H13 SINGLE n 1.082 0.0130 0.948 0.0200 -FU6 C26 H14 SINGLE n 1.082 0.0130 0.948 0.0200 +FU6 C08 C09 DOUBLE y 1.395 0.0100 1.395 0.0100 +FU6 C04 C09 SINGLE y 1.375 0.0100 1.375 0.0100 +FU6 N03 C04 SINGLE n 1.412 0.0107 1.412 0.0107 +FU6 C10 C18 SINGLE y 1.432 0.0100 1.432 0.0100 +FU6 N12 C13 SINGLE y 1.367 0.0100 1.367 0.0100 +FU6 C02 N03 SINGLE n 1.348 0.0136 1.348 0.0136 +FU6 C13 C18 DOUBLE y 1.409 0.0100 1.409 0.0100 +FU6 C17 C18 SINGLE y 1.411 0.0100 1.411 0.0100 +FU6 C13 C14 SINGLE y 1.398 0.0100 1.398 0.0100 +FU6 C02 C25 SINGLE n 1.480 0.0121 1.480 0.0121 +FU6 O01 C02 DOUBLE n 1.230 0.0186 1.230 0.0186 +FU6 C25 C26 DOUBLE n 1.306 0.0200 1.306 0.0200 +FU6 C14 C15 DOUBLE y 1.377 0.0107 1.377 0.0107 +FU6 C16 C17 DOUBLE y 1.386 0.0112 1.386 0.0112 +FU6 C15 C16 SINGLE y 1.394 0.0120 1.394 0.0120 +FU6 N03 H1 SINGLE n 1.013 0.0120 0.873 0.0200 +FU6 C05 H2 SINGLE n 1.085 0.0150 0.940 0.0194 +FU6 C07 H3 SINGLE n 1.085 0.0150 0.946 0.0200 +FU6 C09 H4 SINGLE n 1.085 0.0150 0.936 0.0103 +FU6 N12 H5 SINGLE n 1.013 0.0120 0.877 0.0200 +FU6 C14 H6 SINGLE n 1.085 0.0150 0.939 0.0177 +FU6 C15 H7 SINGLE n 1.085 0.0150 0.941 0.0176 +FU6 C16 H8 SINGLE n 1.085 0.0150 0.943 0.0167 +FU6 C17 H9 SINGLE n 1.085 0.0150 0.946 0.0148 +FU6 N21 H15 SINGLE n 1.013 0.0120 0.867 0.0200 +FU6 C22 H10 SINGLE n 1.092 0.0100 0.981 0.0140 +FU6 C22 H16 SINGLE n 1.092 0.0100 0.981 0.0140 +FU6 C24 H11 SINGLE n 1.044 0.0220 0.953 0.0200 +FU6 C25 H12 SINGLE n 1.085 0.0150 0.939 0.0171 +FU6 C26 H13 SINGLE n 1.085 0.0150 0.948 0.0200 +FU6 C26 H14 SINGLE n 1.085 0.0150 0.948 0.0200 loop_ _chem_comp_angle.comp_id @@ -124,75 +172,75 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FU6 N03 C02 C25 114.610 1.50 -FU6 N03 C02 O01 122.572 1.50 -FU6 C25 C02 O01 122.818 1.77 -FU6 C04 N03 C02 127.999 1.50 -FU6 C04 N03 H1 115.589 1.69 -FU6 C02 N03 H1 116.411 1.89 -FU6 C05 C04 C09 120.512 2.01 -FU6 C05 C04 N03 119.450 3.00 -FU6 C09 C04 N03 120.038 3.00 -FU6 C06 C05 C04 120.252 1.50 -FU6 C06 C05 H2 120.231 1.50 -FU6 C04 C05 H2 119.517 1.50 -FU6 C19 C06 C07 120.430 2.89 -FU6 C19 C06 C05 120.211 3.00 -FU6 C07 C06 C05 119.360 1.50 -FU6 C06 C07 C08 120.622 1.50 -FU6 C06 C07 H3 119.663 1.50 -FU6 C08 C07 H3 119.715 1.50 -FU6 C07 C08 C10 120.422 1.50 -FU6 C07 C08 C09 119.156 1.50 -FU6 C10 C08 C09 120.422 1.50 -FU6 C08 C09 C04 120.098 1.50 -FU6 C08 C09 H4 119.760 1.50 -FU6 C04 C09 H4 120.142 1.50 -FU6 N11 C10 C08 119.238 1.77 -FU6 N11 C10 C18 109.359 1.50 -FU6 C08 C10 C18 131.403 1.50 -FU6 C10 N11 N12 106.155 1.50 -FU6 N11 N12 C13 110.492 1.50 -FU6 N11 N12 H5 121.283 3.00 -FU6 C13 N12 H5 128.225 2.98 -FU6 N12 C13 C18 106.767 1.50 -FU6 N12 C13 C14 131.560 1.50 -FU6 C18 C13 C14 121.673 1.50 -FU6 C13 C14 C15 117.079 1.50 -FU6 C13 C14 H6 121.468 1.50 -FU6 C15 C14 H6 121.457 1.50 +FU6 N03 C02 C25 114.564 1.73 +FU6 N03 C02 O01 122.580 1.50 +FU6 C25 C02 O01 122.856 3.00 +FU6 C04 N03 C02 127.926 1.52 +FU6 C04 N03 H1 115.653 3.00 +FU6 C02 N03 H1 116.421 3.00 +FU6 C05 C04 C09 120.225 3.00 +FU6 C05 C04 N03 119.540 3.00 +FU6 C09 C04 N03 120.235 3.00 +FU6 C06 C05 C04 120.130 1.50 +FU6 C06 C05 H2 120.260 1.50 +FU6 C04 C05 H2 119.610 1.50 +FU6 C19 C06 C07 120.568 3.00 +FU6 C19 C06 C05 120.253 3.00 +FU6 C07 C06 C05 119.178 1.50 +FU6 C06 C07 C08 121.409 1.50 +FU6 C06 C07 H3 119.224 1.50 +FU6 C08 C07 H3 119.367 1.50 +FU6 C07 C08 C10 120.340 2.00 +FU6 C07 C08 C09 119.003 1.50 +FU6 C10 C08 C09 120.658 1.78 +FU6 C08 C09 C04 120.054 1.50 +FU6 C08 C09 H4 120.104 1.50 +FU6 C04 C09 H4 119.842 1.50 +FU6 N11 C10 C08 119.879 1.50 +FU6 N11 C10 C18 109.229 1.50 +FU6 C08 C10 C18 130.892 1.50 +FU6 C10 N11 N12 106.594 1.50 +FU6 N11 N12 C13 110.502 1.50 +FU6 N11 N12 H5 122.258 3.00 +FU6 C13 N12 H5 127.240 3.00 +FU6 N12 C13 C18 106.623 1.50 +FU6 N12 C13 C14 131.611 1.50 +FU6 C18 C13 C14 121.766 1.50 +FU6 C13 C14 C15 116.961 1.50 +FU6 C13 C14 H6 121.615 1.50 +FU6 C15 C14 H6 121.425 1.50 FU6 C14 C15 C16 121.658 1.50 -FU6 C14 C15 H7 119.117 1.50 -FU6 C16 C15 H7 119.225 1.50 -FU6 C17 C16 C15 121.242 1.50 -FU6 C17 C16 H8 119.456 1.50 -FU6 C15 C16 H8 119.301 1.50 -FU6 C18 C17 C16 119.016 1.50 -FU6 C18 C17 H9 120.514 1.50 -FU6 C16 C17 H9 120.471 1.50 -FU6 C10 C18 C13 107.227 2.91 -FU6 C10 C18 C17 133.446 2.09 -FU6 C13 C18 C17 119.328 1.50 -FU6 N21 C19 O20 122.164 1.50 -FU6 N21 C19 C06 116.868 1.50 -FU6 O20 C19 C06 120.968 1.50 -FU6 C22 N21 C19 120.975 2.98 -FU6 C22 N21 H15 118.674 1.50 -FU6 C19 N21 H15 120.350 1.77 -FU6 C23 C22 N21 111.812 1.50 -FU6 C23 C22 H10 109.381 1.50 -FU6 C23 C22 H16 109.381 1.50 -FU6 N21 C22 H10 109.219 1.50 -FU6 N21 C22 H16 109.219 1.50 -FU6 H10 C22 H16 107.977 1.50 -FU6 C24 C23 C22 178.786 1.50 -FU6 C23 C24 H11 179.517 1.50 -FU6 C02 C25 C26 122.226 1.50 -FU6 C02 C25 H12 117.733 2.14 -FU6 C26 C25 H12 120.041 1.50 -FU6 C25 C26 H13 120.127 1.50 -FU6 C25 C26 H14 120.127 1.50 -FU6 H13 C26 H14 119.746 2.15 +FU6 C14 C15 H7 119.112 1.50 +FU6 C16 C15 H7 119.230 1.50 +FU6 C17 C16 C15 121.311 1.50 +FU6 C17 C16 H8 119.383 1.50 +FU6 C15 C16 H8 119.306 1.50 +FU6 C18 C17 C16 118.944 1.50 +FU6 C18 C17 H9 120.435 1.50 +FU6 C16 C17 H9 120.621 1.50 +FU6 C10 C18 C13 107.053 1.88 +FU6 C10 C18 C17 133.586 1.55 +FU6 C13 C18 C17 119.361 1.50 +FU6 N21 C19 O20 122.121 1.50 +FU6 N21 C19 C06 116.944 1.50 +FU6 O20 C19 C06 120.935 1.50 +FU6 C22 N21 C19 121.070 3.00 +FU6 C22 N21 H15 118.737 1.50 +FU6 C19 N21 H15 120.193 3.00 +FU6 C23 C22 N21 111.862 1.50 +FU6 C23 C22 H10 109.087 1.50 +FU6 C23 C22 H16 109.087 1.50 +FU6 N21 C22 H10 109.131 1.50 +FU6 N21 C22 H16 109.131 1.50 +FU6 H10 C22 H16 108.247 1.97 +FU6 C24 C23 C22 180.000 3.00 +FU6 C23 C24 H11 180.000 3.00 +FU6 C02 C25 C26 122.011 1.50 +FU6 C02 C25 H12 117.994 3.00 +FU6 C26 C25 H12 119.995 1.57 +FU6 C25 C26 H13 120.169 1.50 +FU6 C25 C26 H14 120.169 1.50 +FU6 H13 C26 H14 119.663 3.00 loop_ _chem_comp_tor.comp_id @@ -204,32 +252,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FU6 const_23 C10 N11 N12 C13 0.000 10.0 2 -FU6 const_25 C18 C13 N12 N11 0.000 10.0 2 -FU6 const_59 N12 C13 C14 C15 180.000 10.0 2 -FU6 const_29 N12 C13 C18 C10 0.000 10.0 2 -FU6 const_45 C13 C14 C15 C16 0.000 10.0 2 -FU6 const_41 C14 C15 C16 C17 0.000 10.0 2 -FU6 const_37 C15 C16 C17 C18 0.000 10.0 2 -FU6 const_34 C16 C17 C18 C10 180.000 10.0 2 -FU6 sp2_sp2_3 O20 C19 N21 C22 0.000 5.0 2 -FU6 sp2_sp2_17 C25 C02 N03 C04 180.000 5.0 2 -FU6 sp2_sp2_21 N03 C02 C25 C26 180.000 5.0 2 -FU6 sp2_sp3_2 C19 N21 C22 C23 120.000 10.0 6 -FU6 sp3_sp3_1 C24 C23 C22 N21 180.000 10.0 3 -FU6 other_tor_1 C22 C23 C24 H11 180.000 10.0 1 -FU6 sp2_sp2_25 C02 C25 C26 H13 180.000 5.0 2 -FU6 sp2_sp2_13 C05 C04 N03 C02 180.000 5.0 2 -FU6 const_sp2_sp2_3 N03 C04 C05 C06 180.000 5.0 2 -FU6 const_51 N03 C04 C09 C08 180.000 10.0 2 -FU6 const_sp2_sp2_6 C04 C05 C06 C19 180.000 5.0 2 -FU6 sp2_sp2_5 C07 C06 C19 N21 180.000 5.0 2 -FU6 const_11 C19 C06 C07 C08 180.000 10.0 2 -FU6 const_14 C06 C07 C08 C10 180.000 10.0 2 -FU6 const_17 C07 C08 C09 C04 0.000 10.0 2 -FU6 sp2_sp2_10 C07 C08 C10 N11 0.000 5.0 2 -FU6 const_22 C08 C10 N11 N12 180.000 10.0 2 -FU6 const_53 N11 C10 C18 C13 0.000 10.0 2 +FU6 const_0 C10 N11 N12 C13 0.000 0.0 1 +FU6 const_1 C18 C13 N12 N11 0.000 0.0 1 +FU6 const_2 N12 C13 C14 C15 180.000 0.0 1 +FU6 const_3 N12 C13 C18 C10 0.000 0.0 1 +FU6 const_4 C13 C14 C15 C16 0.000 0.0 1 +FU6 const_5 C14 C15 C16 C17 0.000 0.0 1 +FU6 const_6 C15 C16 C17 C18 0.000 0.0 1 +FU6 const_7 C16 C17 C18 C10 180.000 0.0 1 +FU6 sp2_sp2_1 O20 C19 N21 C22 0.000 5.0 2 +FU6 sp2_sp2_2 C25 C02 N03 C04 180.000 5.0 2 +FU6 sp2_sp2_3 N03 C02 C25 C26 180.000 5.0 2 +FU6 sp2_sp3_1 C19 N21 C22 C23 120.000 20.0 6 +FU6 sp2_sp2_4 C02 C25 C26 H13 180.000 5.0 2 +FU6 sp2_sp2_5 C05 C04 N03 C02 180.000 5.0 2 +FU6 const_8 N03 C04 C05 C06 180.000 0.0 1 +FU6 const_9 N03 C04 C09 C08 180.000 0.0 1 +FU6 const_10 C04 C05 C06 C19 180.000 0.0 1 +FU6 sp2_sp2_6 C07 C06 C19 N21 180.000 5.0 2 +FU6 const_11 C19 C06 C07 C08 180.000 0.0 1 +FU6 const_12 C06 C07 C08 C10 180.000 0.0 1 +FU6 const_13 C07 C08 C09 C04 0.000 0.0 1 +FU6 sp2_sp2_7 C07 C08 C10 N11 0.000 5.0 2 +FU6 const_14 C08 C10 N11 N12 180.000 0.0 1 +FU6 const_15 N11 C10 C18 C13 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -240,53 +286,82 @@ FU6 plan-1 C08 0.020 FU6 plan-1 C10 0.020 FU6 plan-1 C13 0.020 FU6 plan-1 C14 0.020 -FU6 plan-1 C15 0.020 -FU6 plan-1 C16 0.020 FU6 plan-1 C17 0.020 FU6 plan-1 C18 0.020 -FU6 plan-1 H5 0.020 -FU6 plan-1 H6 0.020 -FU6 plan-1 H7 0.020 -FU6 plan-1 H8 0.020 -FU6 plan-1 H9 0.020 +FU6 plan-1 H5 0.020 FU6 plan-1 N11 0.020 FU6 plan-1 N12 0.020 -FU6 plan-2 C04 0.020 -FU6 plan-2 C05 0.020 -FU6 plan-2 C06 0.020 -FU6 plan-2 C07 0.020 -FU6 plan-2 C08 0.020 -FU6 plan-2 C09 0.020 FU6 plan-2 C10 0.020 -FU6 plan-2 C19 0.020 -FU6 plan-2 H2 0.020 -FU6 plan-2 H3 0.020 -FU6 plan-2 H4 0.020 -FU6 plan-2 N03 0.020 -FU6 plan-3 C02 0.020 -FU6 plan-3 C25 0.020 +FU6 plan-2 C13 0.020 +FU6 plan-2 C14 0.020 +FU6 plan-2 C15 0.020 +FU6 plan-2 C16 0.020 +FU6 plan-2 C17 0.020 +FU6 plan-2 C18 0.020 +FU6 plan-2 H6 0.020 +FU6 plan-2 H7 0.020 +FU6 plan-2 H8 0.020 +FU6 plan-2 H9 0.020 +FU6 plan-2 N12 0.020 +FU6 plan-3 C04 0.020 +FU6 plan-3 C05 0.020 +FU6 plan-3 C06 0.020 +FU6 plan-3 C07 0.020 +FU6 plan-3 C08 0.020 +FU6 plan-3 C09 0.020 +FU6 plan-3 C10 0.020 +FU6 plan-3 C19 0.020 +FU6 plan-3 H2 0.020 +FU6 plan-3 H3 0.020 +FU6 plan-3 H4 0.020 FU6 plan-3 N03 0.020 -FU6 plan-3 O01 0.020 FU6 plan-4 C02 0.020 -FU6 plan-4 C04 0.020 -FU6 plan-4 H1 0.020 +FU6 plan-4 C25 0.020 FU6 plan-4 N03 0.020 -FU6 plan-5 C06 0.020 -FU6 plan-5 C19 0.020 -FU6 plan-5 N21 0.020 -FU6 plan-5 O20 0.020 +FU6 plan-4 O01 0.020 +FU6 plan-5 C02 0.020 +FU6 plan-5 C04 0.020 +FU6 plan-5 H1 0.020 +FU6 plan-5 N03 0.020 +FU6 plan-6 C06 0.020 FU6 plan-6 C19 0.020 -FU6 plan-6 C22 0.020 -FU6 plan-6 H15 0.020 FU6 plan-6 N21 0.020 -FU6 plan-7 C02 0.020 -FU6 plan-7 C25 0.020 -FU6 plan-7 C26 0.020 -FU6 plan-7 H12 0.020 +FU6 plan-6 O20 0.020 +FU6 plan-7 C19 0.020 +FU6 plan-7 C22 0.020 +FU6 plan-7 H15 0.020 +FU6 plan-7 N21 0.020 +FU6 plan-8 C02 0.020 FU6 plan-8 C25 0.020 FU6 plan-8 C26 0.020 -FU6 plan-8 H13 0.020 -FU6 plan-8 H14 0.020 +FU6 plan-8 H12 0.020 +FU6 plan-9 C25 0.020 +FU6 plan-9 C26 0.020 +FU6 plan-9 H13 0.020 +FU6 plan-9 H14 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FU6 ring-1 C10 YES +FU6 ring-1 N11 YES +FU6 ring-1 N12 YES +FU6 ring-1 C13 YES +FU6 ring-1 C18 YES +FU6 ring-2 C13 YES +FU6 ring-2 C14 YES +FU6 ring-2 C15 YES +FU6 ring-2 C16 YES +FU6 ring-2 C17 YES +FU6 ring-2 C18 YES +FU6 ring-3 C04 YES +FU6 ring-3 C05 YES +FU6 ring-3 C06 YES +FU6 ring-3 C07 YES +FU6 ring-3 C08 YES +FU6 ring-3 C09 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -294,19 +369,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -FU6 InChI InChI 1.03 InChI=1S/C20H16N4O2/c1-3-9-21-20(26)14-10-13(11-15(12-14)22-18(25)4-2)19-16-7-5-6-8-17(16)23-24-19/h1,4-8,10-12H,2,9H2,(H,21,26)(H,22,25)(H,23,24) -FU6 InChIKey InChI 1.03 QLVGPPRZJNJOLD-UHFFFAOYSA-N -FU6 SMILES_CANONICAL CACTVS 3.385 C=CC(=O)Nc1cc(cc(c1)c2n[nH]c3ccccc23)C(=O)NCC#C -FU6 SMILES CACTVS 3.385 C=CC(=O)Nc1cc(cc(c1)c2n[nH]c3ccccc23)C(=O)NCC#C -FU6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C=CC(=O)Nc1cc(cc(c1)C(=O)NCC#C)c2c3ccccc3[nH]n2 -FU6 SMILES "OpenEye OEToolkits" 2.0.7 C=CC(=O)Nc1cc(cc(c1)C(=O)NCC#C)c2c3ccccc3[nH]n2 +FU6 InChI InChI 1.03 "InChI=1S/C20H16N4O2/c1-3-9-21-20(26)14-10-13(11-15(12-14)22-18(25)4-2)19-16-7-5-6-8-17(16)23-24-19/h1,4-8,10-12H,2,9H2,(H,21,26)(H,22,25)(H,23,24)" +FU6 InChIKey InChI 1.03 QLVGPPRZJNJOLD-UHFFFAOYSA-N +FU6 SMILES_CANONICAL CACTVS 3.385 "C=CC(=O)Nc1cc(cc(c1)c2n[nH]c3ccccc23)C(=O)NCC#C" +FU6 SMILES CACTVS 3.385 "C=CC(=O)Nc1cc(cc(c1)c2n[nH]c3ccccc23)C(=O)NCC#C" +FU6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C=CC(=O)Nc1cc(cc(c1)C(=O)NCC#C)c2c3ccccc3[nH]n2" +FU6 SMILES "OpenEye OEToolkits" 2.0.7 "C=CC(=O)Nc1cc(cc(c1)C(=O)NCC#C)c2c3ccccc3[nH]n2" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FU6 acedrg 243 "dictionary generator" -FU6 acedrg_database 11 "data source" -FU6 rdkit 2017.03.2 "Chemoinformatics tool" -FU6 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FU6 acedrg 326 "dictionary generator" +FU6 acedrg_database 12 "data source" +FU6 rdkit 2023.03.3 "Chemoinformatics tool" +FU6 servalcat 0.4.120 'optimization tool' diff --git a/f/FVQ.cif b/f/FVQ.cif index 396f59a27..855ac8028 100644 --- a/f/FVQ.cif +++ b/f/FVQ.cif @@ -13,100 +13,144 @@ data_comp_FVQ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FVQ O6 O OH1 0 -14.834 3.741 -9.277 -FVQ C6 C CH2 0 -15.415 3.844 -10.577 -FVQ C5 C CH1 0 -15.284 2.555 -11.358 -FVQ O5 O O2 0 -13.861 2.264 -11.449 -FVQ C4 C CH1 0 -16.016 1.378 -10.708 -FVQ O4 O OH1 0 -17.418 1.630 -10.722 -FVQ C3 C CH1 0 -15.715 0.090 -11.463 -FVQ O3 O OH1 0 -16.324 -1.021 -10.804 -FVQ C2 C CH1 0 -14.209 -0.142 -11.587 -FVQ O2 O OH1 0 -13.623 -0.482 -10.330 -FVQ C1 C CH1 0 -13.520 1.088 -12.173 -FVQ O1 O O2 0 -13.911 1.233 -13.518 -FVQ C7 C CH2 0 -13.077 2.065 -14.313 -FVQ C8 C CSP 0 -13.637 2.213 -15.657 -FVQ C9 C CSP 0 -14.097 2.355 -16.748 -FVQ C10 C CR6 0 -14.627 2.593 -18.065 -FVQ C15 C CR16 0 -13.792 2.865 -19.144 -FVQ C14 C CR16 0 -14.345 3.087 -20.392 -FVQ C13 C CR16 0 -15.713 3.032 -20.530 -FVQ N12 N NRD6 0 -16.545 2.773 -19.514 -FVQ C11 C CR16 0 -15.997 2.561 -18.314 -FVQ HO6 H H 0 -14.001 3.596 -9.351 -FVQ H61 H H 0 -14.971 4.566 -11.070 -FVQ H62 H H 0 -16.362 4.076 -10.489 -FVQ H5 H H 0 -15.647 2.693 -12.266 -FVQ H4 H H 0 -15.714 1.280 -9.775 -FVQ HO4 H H 0 -17.814 1.048 -10.261 -FVQ H3 H H 0 -16.099 0.164 -12.373 -FVQ HO3 H H 0 -16.008 -1.094 -10.027 -FVQ H2 H H 0 -14.066 -0.897 -12.206 -FVQ HO2 H H 0 -13.585 0.198 -9.837 -FVQ H1 H H 0 -12.557 0.959 -12.127 -FVQ H71C H H 0 -12.179 1.665 -14.371 -FVQ H72C H H 0 -12.998 2.950 -13.889 -FVQ H15 H H 0 -12.858 2.898 -19.027 -FVQ H14 H H 0 -13.794 3.273 -21.135 -FVQ H13 H H 0 -16.087 3.184 -21.382 -FVQ H11 H H 0 -16.573 2.377 -17.590 +FVQ O6 O6 O OH1 0 -14.796 3.815 -9.273 +FVQ C6 C6 C CH2 0 -15.361 3.885 -10.578 +FVQ C5 C5 C CH1 0 -15.284 2.570 -11.328 +FVQ O5 O5 O O2 0 -13.872 2.254 -11.428 +FVQ C4 C4 C CH1 0 -16.039 1.399 -10.681 +FVQ O4 O4 O OH1 0 -17.442 1.666 -10.726 +FVQ C3 C3 C CH1 0 -15.720 0.076 -11.389 +FVQ O3 O3 O OH1 0 -16.331 -0.968 -10.627 +FVQ C2 C2 C CH1 0 -14.216 -0.180 -11.586 +FVQ O2 O2 O OH1 0 -13.623 -0.594 -10.355 +FVQ C1 C1 C CH1 0 -13.497 1.057 -12.151 +FVQ O1 O1 O O2 0 -13.774 1.175 -13.526 +FVQ C7 C7 C CH2 0 -12.986 2.018 -14.366 +FVQ C8 C8 C CSP 0 -13.567 2.169 -15.702 +FVQ C9 C9 C CSP 0 -14.033 2.342 -16.787 +FVQ C10 C10 C CR6 0 -14.587 2.594 -18.088 +FVQ C15 C15 C CR16 0 -13.804 2.921 -19.188 +FVQ C14 C14 C CR16 0 -14.410 3.154 -20.404 +FVQ C13 C13 C CR16 0 -15.779 3.059 -20.494 +FVQ N12 N12 N N20 0 -16.562 2.750 -19.456 +FVQ C11 C11 C CR16 0 -15.964 2.527 -18.286 +FVQ HO6 HO6 H H 0 -14.859 4.571 -8.898 +FVQ H61 H61 H H 0 -14.879 4.576 -11.095 +FVQ H62 H62 H H 0 -16.306 4.164 -10.506 +FVQ H5 H5 H H 0 -15.652 2.711 -12.245 +FVQ H4 H4 H H 0 -15.768 1.324 -9.726 +FVQ HO4 HO4 H H 0 -17.885 1.086 -10.303 +FVQ H3 H3 H H 0 -16.150 0.094 -12.284 +FVQ HO3 HO3 H H 0 -16.280 -1.710 -11.025 +FVQ H2 H2 H H 0 -14.115 -0.915 -12.234 +FVQ HO2 HO2 H H 0 -12.823 -0.840 -10.460 +FVQ H1 H1 H H 0 -12.543 0.927 -12.026 +FVQ H71C H71C H H 0 -12.083 1.641 -14.447 +FVQ H72C H72C H H 0 -12.908 2.906 -13.955 +FVQ H15 H15 H H 0 -12.867 2.981 -19.104 +FVQ H14 H14 H H 0 -13.894 3.376 -21.163 +FVQ H13 H13 H H 0 -16.188 3.219 -21.328 +FVQ H11 H11 H H 0 -16.508 2.307 -17.547 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FVQ O6 O(CC[6]HH)(H) +FVQ C6 C(C[6]C[6]O[6]H)(OH)(H)2 +FVQ C5 C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>} +FVQ O5 O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>} +FVQ C4 C[6](C[6]C[6]HO)(C[6]O[6]CH)(OH)(H){1|C<4>,1|H<1>,1|O<2>} +FVQ O4 O(C[6]C[6]2H)(H) +FVQ C3 C[6](C[6]C[6]HO)2(OH)(H){1|C<4>,2|H<1>,2|O<2>} +FVQ O3 O(C[6]C[6]2H)(H) +FVQ C2 C[6](C[6]C[6]HO)(C[6]O[6]HO)(OH)(H){1|C<4>,1|H<1>,1|O<2>} +FVQ O2 O(C[6]C[6]2H)(H) +FVQ C1 C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>} +FVQ O1 O(C[6]C[6]O[6]H)(CCHH) +FVQ C7 C(OC[6])(CC)(H)2 +FVQ C8 C(CC[6a])(CHHO) +FVQ C9 C(C[6a]C[6a]2)(CC) +FVQ C10 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CC){1|C<3>,1|H<1>} +FVQ C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|N<2>,2|H<1>} +FVQ C14 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<2>,1|C<3>} +FVQ C13 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +FVQ N12 N[6a](C[6a]C[6a]H)2{1|C<2>,1|C<3>,1|H<1>} +FVQ C11 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +FVQ HO6 H(OC) +FVQ H61 H(CC[6]HO) +FVQ H62 H(CC[6]HO) +FVQ H5 H(C[6]C[6]O[6]C) +FVQ H4 H(C[6]C[6]2O) +FVQ HO4 H(OC[6]) +FVQ H3 H(C[6]C[6]2O) +FVQ HO3 H(OC[6]) +FVQ H2 H(C[6]C[6]2O) +FVQ HO2 H(OC[6]) +FVQ H1 H(C[6]C[6]O[6]O) +FVQ H71C H(CCHO) +FVQ H72C H(CCHO) +FVQ H15 H(C[6a]C[6a]2) +FVQ H14 H(C[6a]C[6a]2) +FVQ H13 H(C[6a]C[6a]N[6a]) +FVQ H11 H(C[6a]C[6a]N[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FVQ O6 C6 SINGLE n 1.426 0.0200 1.426 0.0200 -FVQ C6 C5 SINGLE n 1.511 0.0142 1.511 0.0142 -FVQ C5 O5 SINGLE n 1.440 0.0195 1.440 0.0195 -FVQ C5 C4 SINGLE n 1.524 0.0200 1.524 0.0200 -FVQ O5 C1 SINGLE n 1.415 0.0124 1.415 0.0124 -FVQ C4 O4 SINGLE n 1.425 0.0176 1.425 0.0176 -FVQ C4 C3 SINGLE n 1.520 0.0158 1.520 0.0158 -FVQ C3 O3 SINGLE n 1.427 0.0138 1.427 0.0138 -FVQ C3 C2 SINGLE n 1.519 0.0200 1.519 0.0200 -FVQ C2 O2 SINGLE n 1.425 0.0112 1.425 0.0112 -FVQ C2 C1 SINGLE n 1.523 0.0106 1.523 0.0106 -FVQ C1 O1 SINGLE n 1.403 0.0143 1.403 0.0143 -FVQ O1 C7 SINGLE n 1.420 0.0100 1.420 0.0100 -FVQ C7 C8 SINGLE n 1.464 0.0100 1.464 0.0100 -FVQ C8 C9 TRIPLE n 1.192 0.0100 1.192 0.0100 -FVQ C9 C10 SINGLE n 1.439 0.0100 1.439 0.0100 -FVQ C10 C15 DOUBLE y 1.388 0.0100 1.388 0.0100 -FVQ C10 C11 SINGLE y 1.390 0.0100 1.390 0.0100 -FVQ C15 C14 SINGLE y 1.379 0.0100 1.379 0.0100 -FVQ C14 C13 DOUBLE y 1.373 0.0107 1.373 0.0107 -FVQ C13 N12 SINGLE y 1.335 0.0100 1.335 0.0100 -FVQ N12 C11 DOUBLE y 1.333 0.0100 1.333 0.0100 -FVQ O6 HO6 SINGLE n 0.970 0.0120 0.848 0.0200 -FVQ C6 H61 SINGLE n 1.089 0.0100 0.980 0.0184 -FVQ C6 H62 SINGLE n 1.089 0.0100 0.980 0.0184 -FVQ C5 H5 SINGLE n 1.089 0.0100 0.988 0.0182 -FVQ C4 H4 SINGLE n 1.089 0.0100 0.986 0.0131 -FVQ O4 HO4 SINGLE n 0.970 0.0120 0.841 0.0200 -FVQ C3 H3 SINGLE n 1.089 0.0100 0.991 0.0121 -FVQ O3 HO3 SINGLE n 0.970 0.0120 0.841 0.0200 -FVQ C2 H2 SINGLE n 1.089 0.0100 0.987 0.0140 -FVQ O2 HO2 SINGLE n 0.970 0.0120 0.841 0.0200 -FVQ C1 H1 SINGLE n 1.089 0.0100 0.971 0.0193 -FVQ C7 H71C SINGLE n 1.089 0.0100 0.985 0.0100 -FVQ C7 H72C SINGLE n 1.089 0.0100 0.985 0.0100 -FVQ C15 H15 SINGLE n 1.082 0.0130 0.942 0.0155 -FVQ C14 H14 SINGLE n 1.082 0.0130 0.943 0.0100 -FVQ C13 H13 SINGLE n 1.082 0.0130 0.942 0.0166 -FVQ C11 H11 SINGLE n 1.082 0.0130 0.943 0.0200 +FVQ O6 C6 SINGLE n 1.422 0.0156 1.422 0.0156 +FVQ C6 C5 SINGLE n 1.512 0.0104 1.512 0.0104 +FVQ C5 O5 SINGLE n 1.437 0.0120 1.437 0.0120 +FVQ C5 C4 SINGLE n 1.527 0.0100 1.527 0.0100 +FVQ O5 C1 SINGLE n 1.425 0.0144 1.425 0.0144 +FVQ C4 O4 SINGLE n 1.426 0.0100 1.426 0.0100 +FVQ C4 C3 SINGLE n 1.519 0.0145 1.519 0.0145 +FVQ C3 O3 SINGLE n 1.427 0.0105 1.427 0.0105 +FVQ C3 C2 SINGLE n 1.520 0.0139 1.520 0.0139 +FVQ C2 O2 SINGLE n 1.424 0.0100 1.424 0.0100 +FVQ C2 C1 SINGLE n 1.529 0.0100 1.529 0.0100 +FVQ C1 O1 SINGLE n 1.399 0.0109 1.399 0.0109 +FVQ O1 C7 SINGLE n 1.421 0.0111 1.421 0.0111 +FVQ C7 C8 SINGLE n 1.464 0.0100 1.464 0.0100 +FVQ C8 C9 TRIPLE n 1.194 0.0100 1.194 0.0100 +FVQ C9 C10 SINGLE n 1.436 0.0100 1.436 0.0100 +FVQ C10 C15 DOUBLE y 1.389 0.0100 1.389 0.0100 +FVQ C10 C11 SINGLE y 1.393 0.0109 1.393 0.0109 +FVQ C15 C14 SINGLE y 1.379 0.0100 1.379 0.0100 +FVQ C14 C13 DOUBLE y 1.375 0.0142 1.375 0.0142 +FVQ C13 N12 SINGLE y 1.337 0.0121 1.337 0.0121 +FVQ N12 C11 DOUBLE y 1.333 0.0115 1.333 0.0115 +FVQ O6 HO6 SINGLE n 0.972 0.0180 0.846 0.0200 +FVQ C6 H61 SINGLE n 1.092 0.0100 0.988 0.0153 +FVQ C6 H62 SINGLE n 1.092 0.0100 0.988 0.0153 +FVQ C5 H5 SINGLE n 1.092 0.0100 0.997 0.0100 +FVQ C4 H4 SINGLE n 1.092 0.0100 0.995 0.0100 +FVQ O4 HO4 SINGLE n 0.972 0.0180 0.840 0.0200 +FVQ C3 H3 SINGLE n 1.092 0.0100 0.992 0.0200 +FVQ O3 HO3 SINGLE n 0.972 0.0180 0.840 0.0200 +FVQ C2 H2 SINGLE n 1.092 0.0100 0.985 0.0159 +FVQ O2 HO2 SINGLE n 0.972 0.0180 0.840 0.0200 +FVQ C1 H1 SINGLE n 1.092 0.0100 0.968 0.0200 +FVQ C7 H71C SINGLE n 1.092 0.0100 0.980 0.0185 +FVQ C7 H72C SINGLE n 1.092 0.0100 0.980 0.0185 +FVQ C15 H15 SINGLE n 1.085 0.0150 0.942 0.0170 +FVQ C14 H14 SINGLE n 1.085 0.0150 0.944 0.0182 +FVQ C13 H13 SINGLE n 1.085 0.0150 0.942 0.0182 +FVQ C11 H11 SINGLE n 1.085 0.0150 0.944 0.0200 loop_ _chem_comp_angle.comp_id @@ -115,72 +159,72 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FVQ C6 O6 HO6 109.472 2.41 -FVQ O6 C6 C5 111.299 2.09 -FVQ O6 C6 H61 109.265 1.50 -FVQ O6 C6 H62 109.265 1.50 -FVQ C5 C6 H61 109.363 1.50 -FVQ C5 C6 H62 109.363 1.50 -FVQ H61 C6 H62 108.155 1.50 -FVQ C6 C5 O5 106.879 1.50 -FVQ C6 C5 C4 112.996 1.59 -FVQ C6 C5 H5 109.269 1.50 -FVQ O5 C5 C4 109.140 1.86 -FVQ O5 C5 H5 109.134 1.50 -FVQ C4 C5 H5 108.960 1.50 -FVQ C5 O5 C1 112.999 1.58 -FVQ C5 C4 O4 109.072 2.07 -FVQ C5 C4 C3 110.272 1.76 -FVQ C5 C4 H4 109.223 1.50 -FVQ O4 C4 C3 110.101 1.97 -FVQ O4 C4 H4 109.194 1.50 -FVQ C3 C4 H4 109.032 1.50 -FVQ C4 O4 HO4 109.564 3.00 -FVQ C4 C3 O3 110.243 1.88 -FVQ C4 C3 C2 110.687 1.67 -FVQ C4 C3 H3 108.653 1.50 -FVQ O3 C3 C2 109.587 2.09 -FVQ O3 C3 H3 108.767 1.50 -FVQ C2 C3 H3 108.712 1.50 -FVQ C3 O3 HO3 108.895 2.41 -FVQ C3 C2 O2 111.053 2.62 -FVQ C3 C2 C1 110.084 1.50 -FVQ C3 C2 H2 108.505 1.50 -FVQ O2 C2 C1 110.083 1.70 -FVQ O2 C2 H2 108.551 1.50 -FVQ C1 C2 H2 108.545 1.50 -FVQ C2 O2 HO2 109.126 2.06 -FVQ O5 C1 C2 110.404 1.50 -FVQ O5 C1 O1 108.518 1.66 -FVQ O5 C1 H1 109.385 1.50 -FVQ C2 C1 O1 108.855 1.50 -FVQ C2 C1 H1 109.511 1.50 -FVQ O1 C1 H1 109.834 1.50 -FVQ C1 O1 C7 114.605 1.66 -FVQ O1 C7 C8 109.984 1.89 -FVQ O1 C7 H71C 108.980 1.50 -FVQ O1 C7 H72C 108.980 1.50 -FVQ C8 C7 H71C 109.370 1.50 -FVQ C8 C7 H72C 109.370 1.50 -FVQ H71C C7 H72C 108.181 1.50 -FVQ C7 C8 C9 180.000 3.00 -FVQ C8 C9 C10 177.148 2.11 -FVQ C9 C10 C15 121.393 1.50 -FVQ C9 C10 C11 121.500 1.50 -FVQ C15 C10 C11 117.106 1.50 -FVQ C10 C15 C14 119.154 1.50 -FVQ C10 C15 H15 120.474 1.50 -FVQ C14 C15 H15 120.372 1.50 -FVQ C15 C14 C13 118.740 1.50 -FVQ C15 C14 H14 120.636 1.50 -FVQ C13 C14 H14 120.624 1.50 -FVQ C14 C13 N12 123.499 1.50 -FVQ C14 C13 H13 118.478 1.50 -FVQ N12 C13 H13 118.023 1.50 -FVQ C13 N12 C11 117.239 1.50 -FVQ C10 C11 N12 124.257 1.50 -FVQ C10 C11 H11 117.805 1.50 -FVQ N12 C11 H11 117.944 1.50 +FVQ C6 O6 HO6 109.424 3.00 +FVQ O6 C6 C5 111.292 3.00 +FVQ O6 C6 H61 109.225 1.50 +FVQ O6 C6 H62 109.225 1.50 +FVQ C5 C6 H61 109.349 1.50 +FVQ C5 C6 H62 109.349 1.50 +FVQ H61 C6 H62 108.216 1.55 +FVQ C6 C5 O5 106.815 1.61 +FVQ C6 C5 C4 112.967 2.47 +FVQ C6 C5 H5 109.276 1.50 +FVQ O5 C5 C4 109.344 2.89 +FVQ O5 C5 H5 109.163 1.50 +FVQ C4 C5 H5 108.992 1.59 +FVQ C5 O5 C1 112.821 1.82 +FVQ C5 C4 O4 109.329 3.00 +FVQ C5 C4 C3 110.197 3.00 +FVQ C5 C4 H4 109.252 1.51 +FVQ O4 C4 C3 110.004 3.00 +FVQ O4 C4 H4 109.149 2.76 +FVQ C3 C4 H4 109.132 1.52 +FVQ C4 O4 HO4 109.495 3.00 +FVQ C4 C3 O3 110.389 3.00 +FVQ C4 C3 C2 110.841 2.58 +FVQ C4 C3 H3 108.537 1.50 +FVQ O3 C3 C2 109.589 3.00 +FVQ O3 C3 H3 108.720 1.50 +FVQ C2 C3 H3 108.640 1.50 +FVQ C3 O3 HO3 109.046 3.00 +FVQ C3 C2 O2 110.812 3.00 +FVQ C3 C2 C1 110.040 1.67 +FVQ C3 C2 H2 108.744 1.66 +FVQ O2 C2 C1 110.090 2.80 +FVQ O2 C2 H2 108.790 1.81 +FVQ C1 C2 H2 108.523 1.50 +FVQ C2 O2 HO2 109.250 3.00 +FVQ O5 C1 C2 110.235 1.50 +FVQ O5 C1 O1 109.266 3.00 +FVQ O5 C1 H1 109.457 2.62 +FVQ C2 C1 O1 108.405 3.00 +FVQ C2 C1 H1 109.768 1.98 +FVQ O1 C1 H1 109.587 1.50 +FVQ C1 O1 C7 114.624 2.88 +FVQ O1 C7 C8 111.574 3.00 +FVQ O1 C7 H71C 109.064 1.50 +FVQ O1 C7 H72C 109.064 1.50 +FVQ C8 C7 H71C 109.317 1.50 +FVQ C8 C7 H72C 109.317 1.50 +FVQ H71C C7 H72C 108.042 1.50 +FVQ C7 C8 C9 180.000 3.00 +FVQ C8 C9 C10 180.000 3.00 +FVQ C9 C10 C15 122.806 1.50 +FVQ C9 C10 C11 120.059 1.67 +FVQ C15 C10 C11 117.135 1.50 +FVQ C10 C15 C14 119.293 1.50 +FVQ C10 C15 H15 120.363 1.50 +FVQ C14 C15 H15 120.343 1.50 +FVQ C15 C14 C13 118.823 1.50 +FVQ C15 C14 H14 120.604 1.50 +FVQ C13 C14 H14 120.573 1.50 +FVQ C14 C13 N12 123.228 2.84 +FVQ C14 C13 H13 118.600 1.50 +FVQ N12 C13 H13 118.172 1.50 +FVQ C13 N12 C11 117.328 1.50 +FVQ C10 C11 N12 124.193 1.50 +FVQ C10 C11 H11 117.949 1.50 +FVQ N12 C11 H11 117.858 1.50 loop_ _chem_comp_tor.comp_id @@ -192,65 +236,59 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FVQ nu0 C5 O5 C1 C2 -62.350 10.0 3 -FVQ nu1 O5 C1 C2 C3 53.772 10.0 3 -FVQ nu2 C1 C2 C3 C4 -48.598 10.0 3 -FVQ nu3 C2 C3 C4 C5 49.775 10.0 3 -FVQ nu4 C3 C4 C5 O5 -57.086 10.0 3 -FVQ nu5 C4 C5 O5 C1 64.414 10.0 3 -FVQ const_sp2_sp2_1 C11 C10 C15 C14 0.000 5.0 2 -FVQ const_sp2_sp2_2 C11 C10 C15 H15 180.000 5.0 2 -FVQ const_sp2_sp2_3 C9 C10 C15 C14 180.000 5.0 2 -FVQ const_sp2_sp2_4 C9 C10 C15 H15 0.000 5.0 2 -FVQ const_sp2_sp2_5 C13 C14 C15 C10 0.000 5.0 2 -FVQ const_sp2_sp2_6 C13 C14 C15 H15 180.000 5.0 2 -FVQ const_sp2_sp2_7 H14 C14 C15 C10 180.000 5.0 2 -FVQ const_sp2_sp2_8 H14 C14 C15 H15 0.000 5.0 2 -FVQ const_sp2_sp2_9 N12 C13 C14 C15 0.000 5.0 2 -FVQ const_10 N12 C13 C14 H14 180.000 10.0 2 -FVQ const_11 H13 C13 C14 C15 180.000 10.0 2 -FVQ const_12 H13 C13 C14 H14 0.000 10.0 2 -FVQ const_13 C14 C13 N12 C11 0.000 10.0 2 -FVQ const_14 H13 C13 N12 C11 180.000 10.0 2 -FVQ const_15 C10 C11 N12 C13 0.000 10.0 2 -FVQ const_16 H11 C11 N12 C13 180.000 10.0 2 -FVQ sp3_sp3_34 C5 C6 O6 HO6 180.000 10.0 3 -FVQ sp3_sp3_35 H61 C6 O6 HO6 60.000 10.0 3 -FVQ sp3_sp3_36 H62 C6 O6 HO6 -60.000 10.0 3 -FVQ sp3_sp3_37 O5 C5 C6 O6 180.000 10.0 3 -FVQ sp3_sp3_38 O5 C5 C6 H61 -60.000 10.0 3 -FVQ sp3_sp3_39 O5 C5 C6 H62 60.000 10.0 3 -FVQ sp3_sp3_40 C4 C5 C6 O6 60.000 10.0 3 -FVQ sp3_sp3_41 C4 C5 C6 H61 180.000 10.0 3 -FVQ sp3_sp3_42 C4 C5 C6 H62 -60.000 10.0 3 -FVQ sp3_sp3_43 H5 C5 C6 O6 -60.000 10.0 3 -FVQ sp3_sp3_44 H5 C5 C6 H61 60.000 10.0 3 -FVQ sp3_sp3_45 H5 C5 C6 H62 180.000 10.0 3 -FVQ sp3_sp3_55 C5 C4 O4 HO4 180.000 10.0 3 -FVQ sp3_sp3_56 C3 C4 O4 HO4 60.000 10.0 3 -FVQ sp3_sp3_57 H4 C4 O4 HO4 -60.000 10.0 3 -FVQ sp3_sp3_58 C4 C3 O3 HO3 180.000 10.0 3 -FVQ sp3_sp3_59 C2 C3 O3 HO3 60.000 10.0 3 -FVQ sp3_sp3_60 H3 C3 O3 HO3 -60.000 10.0 3 -FVQ sp3_sp3_61 C3 C2 O2 HO2 180.000 10.0 3 -FVQ sp3_sp3_62 C1 C2 O2 HO2 60.000 10.0 3 -FVQ sp3_sp3_63 H2 C2 O2 HO2 -60.000 10.0 3 -FVQ sp3_sp3_64 O5 C1 O1 C7 180.000 10.0 3 -FVQ sp3_sp3_65 C2 C1 O1 C7 60.000 10.0 3 -FVQ sp3_sp3_66 H1 C1 O1 C7 -60.000 10.0 3 -FVQ sp3_sp3_67 C8 C7 O1 C1 180.000 10.0 3 -FVQ sp3_sp3_68 H71C C7 O1 C1 60.000 10.0 3 -FVQ sp3_sp3_69 H72C C7 O1 C1 -60.000 10.0 3 -FVQ sp3_sp3_70 C9 C8 C7 O1 180.000 10.0 3 -FVQ sp3_sp3_71 C9 C8 C7 H71C -60.000 10.0 3 -FVQ sp3_sp3_72 C9 C8 C7 H72C 60.000 10.0 3 -FVQ other_tor_1 C7 C8 C9 C10 180.000 10.0 1 -FVQ other_tor_2 C8 C9 C10 C15 90.000 10.0 1 -FVQ other_tor_3 C8 C9 C10 C11 -90.000 10.0 1 -FVQ const_17 C15 C10 C11 N12 0.000 10.0 2 -FVQ const_18 C15 C10 C11 H11 180.000 10.0 2 -FVQ const_19 C9 C10 C11 N12 180.000 10.0 2 -FVQ const_20 C9 C10 C11 H11 0.000 10.0 2 +FVQ nu0 C5 O5 C1 C2 -62.350 10.0 3 +FVQ nu1 O5 C1 C2 C3 53.772 10.0 3 +FVQ nu2 C1 C2 C3 C4 -48.598 10.0 3 +FVQ nu3 C2 C3 C4 C5 49.775 10.0 3 +FVQ nu4 C3 C4 C5 O5 -57.086 10.0 3 +FVQ nu5 C4 C5 O5 C1 64.414 10.0 3 +FVQ const_0 C11 C10 C15 C14 0.000 0.0 1 +FVQ const_1 C11 C10 C15 H15 180.000 0.0 1 +FVQ const_2 C9 C10 C15 C14 180.000 0.0 1 +FVQ const_3 C9 C10 C15 H15 0.000 0.0 1 +FVQ const_4 C13 C14 C15 C10 0.000 0.0 1 +FVQ const_5 C13 C14 C15 H15 180.000 0.0 1 +FVQ const_6 H14 C14 C15 C10 180.000 0.0 1 +FVQ const_7 H14 C14 C15 H15 0.000 0.0 1 +FVQ const_8 N12 C13 C14 C15 0.000 0.0 1 +FVQ const_9 N12 C13 C14 H14 180.000 0.0 1 +FVQ const_10 H13 C13 C14 C15 180.000 0.0 1 +FVQ const_11 H13 C13 C14 H14 0.000 0.0 1 +FVQ const_12 C14 C13 N12 C11 0.000 0.0 1 +FVQ const_13 H13 C13 N12 C11 180.000 0.0 1 +FVQ const_14 C10 C11 N12 C13 0.000 0.0 1 +FVQ const_15 H11 C11 N12 C13 180.000 0.0 1 +FVQ sp3_sp3_1 C5 C6 O6 HO6 180.000 10.0 3 +FVQ sp3_sp3_2 H61 C6 O6 HO6 60.000 10.0 3 +FVQ sp3_sp3_3 H62 C6 O6 HO6 -60.000 10.0 3 +FVQ sp3_sp3_4 O5 C5 C6 O6 180.000 10.0 3 +FVQ sp3_sp3_5 O5 C5 C6 H61 -60.000 10.0 3 +FVQ sp3_sp3_6 O5 C5 C6 H62 60.000 10.0 3 +FVQ sp3_sp3_7 C4 C5 C6 O6 60.000 10.0 3 +FVQ sp3_sp3_8 C4 C5 C6 H61 180.000 10.0 3 +FVQ sp3_sp3_9 C4 C5 C6 H62 -60.000 10.0 3 +FVQ sp3_sp3_10 H5 C5 C6 O6 -60.000 10.0 3 +FVQ sp3_sp3_11 H5 C5 C6 H61 60.000 10.0 3 +FVQ sp3_sp3_12 H5 C5 C6 H62 180.000 10.0 3 +FVQ sp3_sp3_13 C5 C4 O4 HO4 180.000 10.0 3 +FVQ sp3_sp3_14 C3 C4 O4 HO4 60.000 10.0 3 +FVQ sp3_sp3_15 H4 C4 O4 HO4 -60.000 10.0 3 +FVQ sp3_sp3_16 C4 C3 O3 HO3 180.000 10.0 3 +FVQ sp3_sp3_17 C2 C3 O3 HO3 60.000 10.0 3 +FVQ sp3_sp3_18 H3 C3 O3 HO3 -60.000 10.0 3 +FVQ sp3_sp3_19 C3 C2 O2 HO2 180.000 10.0 3 +FVQ sp3_sp3_20 C1 C2 O2 HO2 60.000 10.0 3 +FVQ sp3_sp3_21 H2 C2 O2 HO2 -60.000 10.0 3 +FVQ sp3_sp3_22 O5 C1 O1 C7 180.000 10.0 3 +FVQ sp3_sp3_23 C2 C1 O1 C7 60.000 10.0 3 +FVQ sp3_sp3_24 H1 C1 O1 C7 -60.000 10.0 3 +FVQ sp3_sp3_25 C8 C7 O1 C1 180.000 10.0 3 +FVQ sp3_sp3_26 H71C C7 O1 C1 60.000 10.0 3 +FVQ sp3_sp3_27 H72C C7 O1 C1 -60.000 10.0 3 +FVQ const_16 C15 C10 C11 N12 0.000 0.0 1 +FVQ const_17 C15 C10 C11 H11 180.000 0.0 1 +FVQ const_18 C9 C10 C11 N12 180.000 0.0 1 +FVQ const_19 C9 C10 C11 H11 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -276,33 +314,51 @@ FVQ plan-1 C11 0.020 FVQ plan-1 C13 0.020 FVQ plan-1 C14 0.020 FVQ plan-1 C15 0.020 -FVQ plan-1 C9 0.020 +FVQ plan-1 C9 0.020 FVQ plan-1 H11 0.020 FVQ plan-1 H13 0.020 FVQ plan-1 H14 0.020 FVQ plan-1 H15 0.020 FVQ plan-1 N12 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FVQ ring-1 C5 NO +FVQ ring-1 O5 NO +FVQ ring-1 C4 NO +FVQ ring-1 C3 NO +FVQ ring-1 C2 NO +FVQ ring-1 C1 NO +FVQ ring-2 C10 YES +FVQ ring-2 C15 YES +FVQ ring-2 C14 YES +FVQ ring-2 C13 YES +FVQ ring-2 N12 YES +FVQ ring-2 C11 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -FVQ SMILES ACDLabs 12.01 C(#Cc1cccnc1)COC2OC(C(O)C(O)C2O)CO -FVQ InChI InChI 1.03 InChI=1S/C14H17NO6/c16-8-10-11(17)12(18)13(19)14(21-10)20-6-2-4-9-3-1-5-15-7-9/h1,3,5,7,10-14,16-19H,6,8H2/t10-,11-,12+,13+,14+/m1/s1 -FVQ InChIKey InChI 1.03 GMPRLXFHQUHVDW-DGTMBMJNSA-N -FVQ SMILES_CANONICAL CACTVS 3.385 OC[C@H]1O[C@H](OCC#Cc2cccnc2)[C@@H](O)[C@@H](O)[C@@H]1O -FVQ SMILES CACTVS 3.385 OC[CH]1O[CH](OCC#Cc2cccnc2)[CH](O)[CH](O)[CH]1O -FVQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cc(cnc1)C#CCO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O -FVQ SMILES "OpenEye OEToolkits" 1.9.2 c1cc(cnc1)C#CCOC2C(C(C(C(O2)CO)O)O)O +FVQ SMILES ACDLabs 12.01 "C(#Cc1cccnc1)COC2OC(C(O)C(O)C2O)CO" +FVQ InChI InChI 1.03 "InChI=1S/C14H17NO6/c16-8-10-11(17)12(18)13(19)14(21-10)20-6-2-4-9-3-1-5-15-7-9/h1,3,5,7,10-14,16-19H,6,8H2/t10-,11-,12+,13+,14+/m1/s1" +FVQ InChIKey InChI 1.03 GMPRLXFHQUHVDW-DGTMBMJNSA-N +FVQ SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H](OCC#Cc2cccnc2)[C@@H](O)[C@@H](O)[C@@H]1O" +FVQ SMILES CACTVS 3.385 "OC[CH]1O[CH](OCC#Cc2cccnc2)[CH](O)[CH](O)[CH]1O" +FVQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cnc1)C#CCO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O" +FVQ SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cnc1)C#CCOC2C(C(C(C(O2)CO)O)O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FVQ acedrg 243 "dictionary generator" -FVQ acedrg_database 11 "data source" -FVQ rdkit 2017.03.2 "Chemoinformatics tool" -FVQ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FVQ acedrg 326 "dictionary generator" +FVQ acedrg_database 12 "data source" +FVQ rdkit 2023.03.3 "Chemoinformatics tool" +FVQ servalcat 0.4.120 'optimization tool' diff --git a/f/FY7.cif b/f/FY7.cif index 634cb40a8..d8c6cb3c5 100644 --- a/f/FY7.cif +++ b/f/FY7.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,121 +7,173 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FY7 FY7 "2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 2-cyanobenzoate" NON-POLYMER 45 32 . -# +FY7 FY7 "2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 2-cyanobenzoate" NON-POLYMER 45 32 . + data_comp_FY7 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FY7 C29 C CR16 0 16.868 8.300 12.125 -FY7 C28 C CR16 0 16.283 7.929 10.930 -FY7 C27 C CR16 0 15.042 7.312 10.917 -FY7 C26 C CR6 0 14.364 7.055 12.119 -FY7 C25 C CR6 0 14.959 7.434 13.348 -FY7 C21 C C 0 14.289 7.186 14.650 -FY7 O22 O O 0 13.250 7.658 15.019 -FY7 C2 C CR6 0 14.275 6.061 17.700 -FY7 C1 C CR6 0 14.429 5.560 16.407 -FY7 C3 C CR16 0 13.674 5.303 18.698 -FY7 N3 N NSP 0 12.039 5.918 12.071 -FY7 C19 C CSP 0 13.079 6.413 12.073 -FY7 C30 C CR16 0 16.213 8.055 13.326 -FY7 O20 O O2 0 15.043 6.343 15.411 -FY7 C6 C CR6 0 13.982 4.269 16.100 -FY7 C5 C CR16 0 13.379 3.517 17.106 -FY7 C4 C CR6 0 13.229 4.027 18.386 -FY7 BR1 BR BR 0 12.405 2.974 19.735 -FY7 BR2 BR BR 0 14.891 7.807 18.104 -FY7 C7 C CH2 0 14.136 3.701 14.711 -FY7 N8 N NH1 0 15.419 4.011 14.087 -FY7 C9 C C 0 16.570 3.454 14.481 -FY7 O17 O O 0 16.629 2.597 15.364 -FY7 C10 C CR6 0 17.823 3.939 13.807 -FY7 C11 C CR16 0 17.994 3.719 12.438 -FY7 C12 C CR16 0 19.131 4.152 11.782 -FY7 C13 C CR16 0 20.127 4.818 12.479 -FY7 C14 C CR16 0 19.997 5.059 13.838 -FY7 C15 C CR6 0 18.851 4.620 14.490 -FY7 N16 N N 1 18.752 4.892 15.919 -FY7 O18 O OC -1 19.431 4.224 16.683 -FY7 O19 O O 0 17.995 5.776 16.288 -FY7 H1 H H 0 17.712 8.720 12.126 -FY7 H2 H H 0 16.731 8.098 10.116 -FY7 H3 H H 0 14.653 7.063 10.097 -FY7 H4 H H 0 13.573 5.648 19.561 -FY7 H5 H H 0 16.617 8.310 14.137 -FY7 H6 H H 0 13.071 2.650 16.914 -FY7 H7 H H 0 13.417 4.055 14.146 -FY7 H8 H H 0 14.028 2.728 14.751 -FY7 H9 H H 0 15.425 4.580 13.422 -FY7 H10 H H 0 17.323 3.267 11.958 -FY7 H11 H H 0 19.229 3.993 10.858 -FY7 H12 H H 0 20.900 5.112 12.026 -FY7 H13 H H 0 20.675 5.511 14.308 +FY7 C29 C1 C CR16 0 0.729 -1.469 2.654 +FY7 C28 C2 C CR16 0 1.468 -2.615 2.513 +FY7 C27 C3 C CR16 0 2.394 -2.715 1.499 +FY7 C26 C4 C CR6 0 2.580 -1.651 0.618 +FY7 C25 C5 C CR6 0 1.826 -0.465 0.744 +FY7 C21 C6 C C 0 1.997 0.713 -0.185 +FY7 O22 O1 O O 0 2.606 0.702 -1.218 +FY7 C2 C7 C CR6 0 1.261 4.240 0.082 +FY7 C1 C8 C CR6 0 0.888 2.998 -0.425 +FY7 C3 C9 C CR16 0 0.886 5.418 -0.523 +FY7 N3 N1 N NSP 0 4.346 -1.960 -1.236 +FY7 C19 C10 C CSP 0 3.563 -1.823 -0.415 +FY7 C30 C11 C CR16 0 0.914 -0.407 1.787 +FY7 O20 O2 O O 0 1.364 1.847 0.246 +FY7 C6 C12 C CR6 0 0.182 2.936 -1.637 +FY7 C5 C13 C CR16 0 -0.218 4.139 -2.224 +FY7 C4 C14 C CR6 0 0.142 5.356 -1.680 +FY7 BR1 BR1 BR BR 0 -0.389 6.965 -2.532 +FY7 BR2 BR2 BR BR 0 2.287 4.324 1.673 +FY7 C7 C15 C CH2 0 -0.295 1.646 -2.268 +FY7 N8 N2 N NH1 0 -0.948 0.740 -1.323 +FY7 C9 C16 C C 0 -1.211 -0.555 -1.572 +FY7 O17 O3 O O 0 -0.998 -1.045 -2.685 +FY7 C10 C17 C CR6 0 -1.865 -1.392 -0.500 +FY7 C11 C18 C CR16 0 -2.773 -0.779 0.368 +FY7 C12 C19 C CR16 0 -3.418 -1.476 1.364 +FY7 C13 C20 C CR16 0 -3.146 -2.812 1.552 +FY7 C14 C21 C CR16 0 -2.243 -3.455 0.739 +FY7 C15 C22 C CR6 0 -1.632 -2.759 -0.296 +FY7 N16 N3 N NH0 1 -0.640 -3.525 -1.091 +FY7 O18 O4 O OC -1 0.419 -2.992 -1.389 +FY7 O19 O5 O O 0 -0.836 -4.718 -1.285 +FY7 H1 H1 H H 0 0.096 -1.402 3.349 +FY7 H2 H2 H H 0 1.343 -3.337 3.110 +FY7 H3 H3 H H 0 2.902 -3.503 1.401 +FY7 H4 H4 H H 0 1.132 6.241 -0.155 +FY7 H5 H5 H H 0 0.390 0.365 1.900 +FY7 H6 H6 H H 0 -0.728 4.121 -3.013 +FY7 H7 H7 H H 0 -0.926 1.846 -2.992 +FY7 H8 H8 H H 0 0.475 1.188 -2.667 +FY7 H9 H9 H H 0 -1.143 1.087 -0.554 +FY7 H10 H10 H H 0 -2.988 0.128 0.243 +FY7 H11 H11 H H 0 -4.037 -1.036 1.922 +FY7 H12 H12 H H 0 -3.579 -3.289 2.241 +FY7 H13 H13 H H 0 -2.062 -4.369 0.874 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FY7 C29 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +FY7 C28 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +FY7 C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +FY7 C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +FY7 C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>} +FY7 C21 C(C[6a]C[6a]2)(OC[6a])(O) +FY7 O22 O(CC[6a]O) +FY7 C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(Br){1|Br<1>,1|C<3>,1|C<4>} +FY7 C1 C[6a](C[6a]C[6a]Br)(C[6a]C[6a]C)(OC){1|C<3>,2|H<1>} +FY7 C3 C[6a](C[6a]C[6a]Br)2(H){1|C<3>,1|H<1>,1|O<2>} +FY7 N3 N(CC[6a]) +FY7 C19 C(C[6a]C[6a]2)(N) +FY7 C30 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +FY7 O20 O(C[6a]C[6a]2)(CC[6a]O) +FY7 C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHHN){2|Br<1>,1|C<3>} +FY7 C5 C[6a](C[6a]C[6a]Br)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|O<2>} +FY7 C4 C[6a](C[6a]C[6a]H)2(Br){1|Br<1>,1|C<3>,1|C<4>} +FY7 BR1 Br(C[6a]C[6a]2) +FY7 BR2 Br(C[6a]C[6a]2) +FY7 C7 C(C[6a]C[6a]2)(NCH)(H)2 +FY7 N8 N(CC[6a]HH)(CC[6a]O)(H) +FY7 C9 C(C[6a]C[6a]2)(NCH)(O) +FY7 O17 O(CC[6a]N) +FY7 C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CNO){1|C<3>,2|H<1>} +FY7 C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +FY7 C12 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +FY7 C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +FY7 C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +FY7 C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NOO){1|C<3>,2|H<1>} +FY7 N16 N(C[6a]C[6a]2)(O)2 +FY7 O18 O(NC[6a]O) +FY7 O19 O(NC[6a]O) +FY7 H1 H(C[6a]C[6a]2) +FY7 H2 H(C[6a]C[6a]2) +FY7 H3 H(C[6a]C[6a]2) +FY7 H4 H(C[6a]C[6a]2) +FY7 H5 H(C[6a]C[6a]2) +FY7 H6 H(C[6a]C[6a]2) +FY7 H7 H(CC[6a]HN) +FY7 H8 H(CC[6a]HN) +FY7 H9 H(NCC) +FY7 H10 H(C[6a]C[6a]2) +FY7 H11 H(C[6a]C[6a]2) +FY7 H12 H(C[6a]C[6a]2) +FY7 H13 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FY7 C29 C28 DOUBLE y 1.376 0.0124 1.376 0.0124 -FY7 C28 C27 SINGLE y 1.382 0.0100 1.382 0.0100 -FY7 C29 C30 SINGLE y 1.387 0.0100 1.387 0.0100 -FY7 C27 C26 DOUBLE y 1.399 0.0100 1.399 0.0100 -FY7 C25 C30 DOUBLE y 1.393 0.0157 1.393 0.0157 -FY7 C26 C25 SINGLE y 1.411 0.0100 1.411 0.0100 -FY7 C26 C19 SINGLE n 1.436 0.0100 1.436 0.0100 -FY7 C25 C21 SINGLE n 1.483 0.0104 1.483 0.0104 -FY7 N3 C19 TRIPLE n 1.149 0.0200 1.149 0.0200 -FY7 C21 O22 DOUBLE n 1.198 0.0100 1.198 0.0100 -FY7 C21 O20 SINGLE n 1.360 0.0112 1.360 0.0112 -FY7 C1 O20 SINGLE n 1.404 0.0128 1.404 0.0128 -FY7 C11 C12 DOUBLE y 1.378 0.0104 1.378 0.0104 -FY7 C10 C11 SINGLE y 1.394 0.0100 1.394 0.0100 -FY7 C12 C13 SINGLE y 1.381 0.0102 1.381 0.0102 -FY7 C7 N8 SINGLE n 1.458 0.0100 1.458 0.0100 -FY7 C6 C7 SINGLE n 1.504 0.0128 1.504 0.0128 -FY7 N8 C9 SINGLE n 1.334 0.0100 1.334 0.0100 -FY7 C9 C10 SINGLE n 1.502 0.0100 1.502 0.0100 -FY7 C9 O17 DOUBLE n 1.230 0.0114 1.230 0.0114 -FY7 C10 C15 DOUBLE y 1.405 0.0125 1.405 0.0125 -FY7 C1 C6 SINGLE y 1.392 0.0100 1.392 0.0100 -FY7 C2 C1 DOUBLE y 1.388 0.0132 1.388 0.0132 -FY7 C13 C14 DOUBLE y 1.382 0.0100 1.382 0.0100 -FY7 C6 C5 DOUBLE y 1.387 0.0100 1.387 0.0100 -FY7 C2 BR2 SINGLE n 1.894 0.0143 1.894 0.0143 -FY7 C2 C3 SINGLE y 1.385 0.0170 1.385 0.0170 -FY7 C14 C15 SINGLE y 1.380 0.0192 1.380 0.0192 -FY7 C15 N16 SINGLE n 1.457 0.0200 1.457 0.0200 -FY7 C5 C4 SINGLE y 1.381 0.0118 1.381 0.0118 -FY7 N16 O19 DOUBLE n 1.221 0.0162 1.221 0.0162 -FY7 N16 O18 SINGLE n 1.221 0.0162 1.221 0.0162 -FY7 C3 C4 DOUBLE y 1.384 0.0121 1.384 0.0121 -FY7 C4 BR1 SINGLE n 1.899 0.0100 1.899 0.0100 -FY7 C29 H1 SINGLE n 1.082 0.0130 0.943 0.0180 -FY7 C28 H2 SINGLE n 1.082 0.0130 0.944 0.0150 -FY7 C27 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -FY7 C3 H4 SINGLE n 1.082 0.0130 0.934 0.0100 -FY7 C30 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -FY7 C5 H6 SINGLE n 1.082 0.0130 0.940 0.0154 -FY7 C7 H7 SINGLE n 1.089 0.0100 0.980 0.0169 -FY7 C7 H8 SINGLE n 1.089 0.0100 0.980 0.0169 -FY7 N8 H9 SINGLE n 1.016 0.0100 0.875 0.0200 -FY7 C11 H10 SINGLE n 1.082 0.0130 0.941 0.0168 -FY7 C12 H11 SINGLE n 1.082 0.0130 0.943 0.0180 -FY7 C13 H12 SINGLE n 1.082 0.0130 0.943 0.0172 -FY7 C14 H13 SINGLE n 1.082 0.0130 0.941 0.0200 +FY7 C29 C28 DOUBLE y 1.376 0.0151 1.376 0.0151 +FY7 C28 C27 SINGLE y 1.379 0.0105 1.379 0.0105 +FY7 C29 C30 SINGLE y 1.384 0.0100 1.384 0.0100 +FY7 C27 C26 DOUBLE y 1.393 0.0100 1.393 0.0100 +FY7 C25 C30 DOUBLE y 1.380 0.0100 1.380 0.0100 +FY7 C26 C25 SINGLE y 1.405 0.0100 1.405 0.0100 +FY7 C26 C19 SINGLE n 1.436 0.0100 1.436 0.0100 +FY7 C25 C21 SINGLE n 1.487 0.0154 1.487 0.0154 +FY7 N3 C19 TRIPLE n 1.143 0.0104 1.143 0.0104 +FY7 C21 O22 DOUBLE n 1.198 0.0100 1.198 0.0100 +FY7 C21 O20 SINGLE n 1.360 0.0123 1.360 0.0123 +FY7 C1 O20 SINGLE n 1.408 0.0100 1.408 0.0100 +FY7 C11 C12 DOUBLE y 1.378 0.0104 1.378 0.0104 +FY7 C10 C11 SINGLE y 1.390 0.0112 1.390 0.0112 +FY7 C12 C13 SINGLE y 1.381 0.0108 1.381 0.0108 +FY7 C7 N8 SINGLE n 1.458 0.0100 1.458 0.0100 +FY7 C6 C7 SINGLE n 1.504 0.0111 1.504 0.0111 +FY7 N8 C9 SINGLE n 1.335 0.0100 1.335 0.0100 +FY7 C9 C10 SINGLE n 1.497 0.0100 1.497 0.0100 +FY7 C9 O17 DOUBLE n 1.230 0.0143 1.230 0.0143 +FY7 C10 C15 DOUBLE y 1.390 0.0100 1.390 0.0100 +FY7 C1 C6 SINGLE y 1.392 0.0100 1.392 0.0100 +FY7 C2 C1 DOUBLE y 1.391 0.0121 1.391 0.0121 +FY7 C13 C14 DOUBLE y 1.378 0.0106 1.378 0.0106 +FY7 C6 C5 DOUBLE y 1.392 0.0100 1.392 0.0100 +FY7 C2 BR2 SINGLE n 1.895 0.0122 1.895 0.0122 +FY7 C2 C3 SINGLE y 1.384 0.0176 1.384 0.0176 +FY7 C14 C15 SINGLE y 1.383 0.0100 1.383 0.0100 +FY7 C15 N16 SINGLE n 1.473 0.0103 1.473 0.0103 +FY7 C5 C4 SINGLE y 1.383 0.0134 1.383 0.0134 +FY7 N16 O19 DOUBLE n 1.222 0.0124 1.222 0.0124 +FY7 N16 O18 SINGLE n 1.222 0.0124 1.222 0.0124 +FY7 C3 C4 DOUBLE y 1.383 0.0125 1.383 0.0125 +FY7 C4 BR1 SINGLE n 1.897 0.0115 1.897 0.0115 +FY7 C29 H1 SINGLE n 1.085 0.0150 0.943 0.0175 +FY7 C28 H2 SINGLE n 1.085 0.0150 0.945 0.0183 +FY7 C27 H3 SINGLE n 1.085 0.0150 0.943 0.0163 +FY7 C3 H4 SINGLE n 1.085 0.0150 0.934 0.0100 +FY7 C30 H5 SINGLE n 1.085 0.0150 0.942 0.0169 +FY7 C5 H6 SINGLE n 1.085 0.0150 0.940 0.0147 +FY7 C7 H7 SINGLE n 1.092 0.0100 0.981 0.0141 +FY7 C7 H8 SINGLE n 1.092 0.0100 0.981 0.0141 +FY7 N8 H9 SINGLE n 1.013 0.0120 0.870 0.0200 +FY7 C11 H10 SINGLE n 1.085 0.0150 0.942 0.0169 +FY7 C12 H11 SINGLE n 1.085 0.0150 0.943 0.0175 +FY7 C13 H12 SINGLE n 1.085 0.0150 0.943 0.0182 +FY7 C14 H13 SINGLE n 1.085 0.0150 0.942 0.0189 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -130,80 +181,81 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FY7 C28 C29 C30 120.096 1.50 -FY7 C28 C29 H1 119.998 1.50 -FY7 C30 C29 H1 119.907 1.50 -FY7 C29 C28 C27 120.096 1.50 -FY7 C29 C28 H2 119.998 1.50 -FY7 C27 C28 H2 119.907 1.50 -FY7 C28 C27 C26 119.895 1.50 -FY7 C28 C27 H3 119.987 1.50 -FY7 C26 C27 H3 120.118 1.50 -FY7 C27 C26 C25 119.648 1.50 -FY7 C27 C26 C19 119.749 1.50 -FY7 C25 C26 C19 120.603 2.35 -FY7 C30 C25 C26 119.197 1.50 -FY7 C30 C25 C21 119.918 1.89 -FY7 C26 C25 C21 120.885 1.77 -FY7 C25 C21 O22 126.837 1.50 -FY7 C25 C21 O20 110.330 1.50 -FY7 O22 C21 O20 122.833 1.50 -FY7 C1 C2 BR2 119.024 1.50 -FY7 C1 C2 C3 121.596 1.50 -FY7 BR2 C2 C3 119.380 1.50 -FY7 O20 C1 C6 119.447 1.50 -FY7 O20 C1 C2 120.542 1.50 -FY7 C6 C1 C2 120.011 1.50 -FY7 C2 C3 C4 119.079 1.50 -FY7 C2 C3 H4 120.327 1.50 -FY7 C4 C3 H4 120.594 1.50 -FY7 C26 C19 N3 177.968 1.50 -FY7 C29 C30 C25 121.059 1.50 -FY7 C29 C30 H5 119.621 1.50 -FY7 C25 C30 H5 119.329 1.50 -FY7 C21 O20 C1 117.956 1.78 -FY7 C7 C6 C1 120.774 1.50 -FY7 C7 C6 C5 121.189 1.50 -FY7 C1 C6 C5 118.037 1.50 -FY7 C6 C5 C4 120.395 1.50 -FY7 C6 C5 H6 119.732 1.50 -FY7 C4 C5 H6 119.873 1.50 -FY7 C5 C4 C3 120.882 1.50 -FY7 C5 C4 BR1 119.846 1.50 -FY7 C3 C4 BR1 119.271 1.50 -FY7 N8 C7 C6 112.746 1.93 -FY7 N8 C7 H7 109.133 1.50 -FY7 N8 C7 H8 109.133 1.50 -FY7 C6 C7 H7 108.972 1.50 -FY7 C6 C7 H8 108.972 1.50 -FY7 H7 C7 H8 107.860 1.50 -FY7 C7 N8 C9 121.850 1.50 -FY7 C7 N8 H9 118.637 1.50 -FY7 C9 N8 H9 119.513 1.50 -FY7 N8 C9 C10 116.901 1.50 -FY7 N8 C9 O17 122.228 1.50 -FY7 C10 C9 O17 120.872 1.50 -FY7 C11 C10 C9 119.388 2.23 -FY7 C11 C10 C15 118.075 1.50 -FY7 C9 C10 C15 122.537 2.83 -FY7 C12 C11 C10 121.020 1.50 -FY7 C12 C11 H10 119.719 1.50 -FY7 C10 C11 H10 119.261 1.50 -FY7 C11 C12 C13 119.787 1.50 -FY7 C11 C12 H11 120.061 1.50 -FY7 C13 C12 H11 120.152 1.50 -FY7 C12 C13 C14 120.113 1.50 -FY7 C12 C13 H12 120.085 1.50 -FY7 C14 C13 H12 119.802 1.50 -FY7 C13 C14 C15 118.697 1.50 -FY7 C13 C14 H13 120.504 1.50 -FY7 C15 C14 H13 120.799 1.50 -FY7 C10 C15 C14 122.309 1.50 -FY7 C10 C15 N16 120.616 1.50 -FY7 C14 C15 N16 117.075 1.50 -FY7 C15 N16 O19 118.249 1.50 -FY7 C15 N16 O18 118.249 1.50 -FY7 O19 N16 O18 123.502 1.50 +FY7 C28 C29 C30 120.017 1.50 +FY7 C28 C29 H1 120.046 1.50 +FY7 C30 C29 H1 119.936 1.50 +FY7 C29 C28 C27 120.017 1.50 +FY7 C29 C28 H2 120.046 1.50 +FY7 C27 C28 H2 119.936 1.50 +FY7 C28 C27 C26 119.587 1.50 +FY7 C28 C27 H3 120.125 1.50 +FY7 C26 C27 H3 120.289 1.50 +FY7 C27 C26 C25 120.261 1.50 +FY7 C27 C26 C19 118.664 1.68 +FY7 C25 C26 C19 121.076 1.50 +FY7 C30 C25 C26 119.123 2.84 +FY7 C30 C25 C21 118.519 3.00 +FY7 C26 C25 C21 122.359 3.00 +FY7 C25 C21 O22 126.089 1.50 +FY7 C25 C21 O20 110.975 2.83 +FY7 O22 C21 O20 122.935 1.65 +FY7 C1 C2 BR2 119.605 1.50 +FY7 C1 C2 C3 121.553 1.50 +FY7 BR2 C2 C3 118.842 1.50 +FY7 O20 C1 C6 119.592 1.62 +FY7 O20 C1 C2 120.729 1.50 +FY7 C6 C1 C2 119.679 1.50 +FY7 C2 C3 C4 119.048 1.50 +FY7 C2 C3 H4 120.342 1.50 +FY7 C4 C3 H4 120.609 1.50 +FY7 C26 C19 N3 180.000 3.00 +FY7 C29 C30 C25 120.996 1.50 +FY7 C29 C30 H5 119.677 1.50 +FY7 C25 C30 H5 119.327 1.50 +FY7 C21 O20 C1 117.830 3.00 +FY7 C7 C6 C1 120.649 2.14 +FY7 C7 C6 C5 121.133 2.06 +FY7 C1 C6 C5 118.218 1.50 +FY7 C6 C5 C4 120.413 1.50 +FY7 C6 C5 H6 119.692 1.50 +FY7 C4 C5 H6 119.895 1.50 +FY7 C5 C4 C3 121.088 1.50 +FY7 C5 C4 BR1 119.737 1.50 +FY7 C3 C4 BR1 119.175 1.50 +FY7 N8 C7 C6 112.895 3.00 +FY7 N8 C7 H7 109.062 1.50 +FY7 N8 C7 H8 109.062 1.50 +FY7 C6 C7 H7 109.016 1.50 +FY7 C6 C7 H8 109.016 1.50 +FY7 H7 C7 H8 107.905 1.50 +FY7 C7 N8 C9 121.792 2.08 +FY7 C7 N8 H9 118.604 3.00 +FY7 C9 N8 H9 119.605 3.00 +FY7 N8 C9 C10 116.627 1.82 +FY7 N8 C9 O17 122.214 1.50 +FY7 C10 C9 O17 121.159 1.50 +FY7 C11 C10 C9 118.434 3.00 +FY7 C11 C10 C15 118.211 2.03 +FY7 C9 C10 C15 123.355 2.78 +FY7 C12 C11 C10 121.057 1.50 +FY7 C12 C11 H10 119.682 1.50 +FY7 C10 C11 H10 119.261 1.50 +FY7 C11 C12 C13 119.801 1.50 +FY7 C11 C12 H11 120.045 1.50 +FY7 C13 C12 H11 120.155 1.50 +FY7 C12 C13 C14 120.095 1.50 +FY7 C12 C13 H12 120.104 1.50 +FY7 C14 C13 H12 119.801 1.50 +FY7 C13 C14 C15 118.702 1.50 +FY7 C13 C14 H13 120.564 1.50 +FY7 C15 C14 H13 120.733 1.50 +FY7 C10 C15 C14 122.134 1.50 +FY7 C10 C15 N16 120.667 1.50 +FY7 C14 C15 N16 117.199 1.50 +FY7 C15 N16 O19 118.252 1.50 +FY7 C15 N16 O18 118.252 1.50 +FY7 O19 N16 O18 123.496 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -214,109 +266,135 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FY7 const_41 C27 C28 C29 C30 0.000 10.0 2 -FY7 const_61 C28 C29 C30 C25 0.000 10.0 2 -FY7 const_30 C4 C5 C6 C7 180.000 10.0 2 -FY7 sp2_sp3_8 C1 C6 C7 N8 -90.000 10.0 6 -FY7 const_35 BR1 C4 C5 C6 180.000 10.0 2 -FY7 sp2_sp3_2 C9 N8 C7 C6 120.000 10.0 6 -FY7 const_45 C26 C27 C28 C29 0.000 10.0 2 -FY7 sp2_sp2_11 O17 C9 N8 C7 0.000 5.0 2 -FY7 sp2_sp2_13 C11 C10 C9 N8 180.000 5.0 2 -FY7 const_sp2_sp2_3 C9 C10 C11 C12 180.000 5.0 2 -FY7 const_68 C9 C10 C15 N16 0.000 10.0 2 -FY7 const_sp2_sp2_5 C10 C11 C12 C13 0.000 5.0 2 -FY7 const_sp2_sp2_9 C11 C12 C13 C14 0.000 5.0 2 -FY7 const_13 C12 C13 C14 C15 0.000 10.0 2 -FY7 const_18 C13 C14 C15 N16 180.000 10.0 2 -FY7 sp2_sp2_17 C10 C15 N16 O19 180.000 5.0 2 -FY7 const_51 C19 C26 C27 C28 180.000 10.0 2 -FY7 other_tor_1 N3 C19 C26 C27 90.000 10.0 1 -FY7 const_56 C21 C25 C26 C19 0.000 10.0 2 -FY7 const_59 C21 C25 C30 C29 180.000 10.0 2 -FY7 sp2_sp2_3 O22 C21 C25 C30 0.000 5.0 2 -FY7 sp2_sp2_6 O22 C21 O20 C1 0.000 5.0 2 -FY7 const_24 O20 C1 C2 BR2 0.000 10.0 2 -FY7 const_71 BR2 C2 C3 C4 180.000 10.0 2 -FY7 sp2_sp2_7 C6 C1 O20 C21 180.000 5.0 2 -FY7 const_28 O20 C1 C6 C7 0.000 10.0 2 -FY7 const_38 C2 C3 C4 BR1 180.000 10.0 2 +FY7 const_0 C27 C28 C29 C30 0.000 0.0 1 +FY7 const_1 C28 C29 C30 C25 0.000 0.0 1 +FY7 const_2 C4 C5 C6 C7 180.000 0.0 1 +FY7 sp2_sp3_1 C1 C6 C7 N8 -90.000 20.0 6 +FY7 const_3 BR1 C4 C5 C6 180.000 0.0 1 +FY7 sp2_sp3_2 C9 N8 C7 C6 120.000 20.0 6 +FY7 const_4 C26 C27 C28 C29 0.000 0.0 1 +FY7 sp2_sp2_1 O17 C9 N8 C7 0.000 5.0 2 +FY7 sp2_sp2_2 C11 C10 C9 N8 180.000 5.0 2 +FY7 const_5 C9 C10 C11 C12 180.000 0.0 1 +FY7 const_6 C9 C10 C15 N16 0.000 0.0 1 +FY7 const_7 C10 C11 C12 C13 0.000 0.0 1 +FY7 const_8 C11 C12 C13 C14 0.000 0.0 1 +FY7 const_9 C12 C13 C14 C15 0.000 0.0 1 +FY7 const_10 C13 C14 C15 N16 180.000 0.0 1 +FY7 sp2_sp2_3 C10 C15 N16 O19 180.000 5.0 2 +FY7 const_11 C19 C26 C27 C28 180.000 0.0 1 +FY7 const_12 C21 C25 C26 C19 0.000 0.0 1 +FY7 const_13 C21 C25 C30 C29 180.000 0.0 1 +FY7 sp2_sp2_4 O22 C21 C25 C30 0.000 5.0 2 +FY7 sp2_sp2_5 O22 C21 O20 C1 0.000 5.0 2 +FY7 const_14 O20 C1 C2 BR2 0.000 0.0 1 +FY7 const_15 BR2 C2 C3 C4 180.000 0.0 1 +FY7 sp2_sp2_6 C6 C1 O20 C21 180.000 5.0 2 +FY7 const_16 O20 C1 C6 C7 0.000 0.0 1 +FY7 const_17 C2 C3 C4 BR1 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FY7 plan-1 C19 0.020 -FY7 plan-1 C21 0.020 -FY7 plan-1 C25 0.020 -FY7 plan-1 C26 0.020 -FY7 plan-1 C27 0.020 -FY7 plan-1 C28 0.020 -FY7 plan-1 C29 0.020 -FY7 plan-1 C30 0.020 -FY7 plan-1 H1 0.020 -FY7 plan-1 H2 0.020 -FY7 plan-1 H3 0.020 -FY7 plan-1 H5 0.020 -FY7 plan-2 BR1 0.020 -FY7 plan-2 BR2 0.020 -FY7 plan-2 C1 0.020 -FY7 plan-2 C2 0.020 -FY7 plan-2 C3 0.020 -FY7 plan-2 C4 0.020 -FY7 plan-2 C5 0.020 -FY7 plan-2 C6 0.020 -FY7 plan-2 C7 0.020 -FY7 plan-2 H4 0.020 -FY7 plan-2 H6 0.020 -FY7 plan-2 O20 0.020 -FY7 plan-3 C10 0.020 -FY7 plan-3 C11 0.020 -FY7 plan-3 C12 0.020 -FY7 plan-3 C13 0.020 -FY7 plan-3 C14 0.020 -FY7 plan-3 C15 0.020 -FY7 plan-3 C9 0.020 -FY7 plan-3 H10 0.020 -FY7 plan-3 H11 0.020 -FY7 plan-3 H12 0.020 -FY7 plan-3 H13 0.020 -FY7 plan-3 N16 0.020 -FY7 plan-4 C21 0.020 -FY7 plan-4 C25 0.020 -FY7 plan-4 O20 0.020 -FY7 plan-4 O22 0.020 -FY7 plan-5 C7 0.020 -FY7 plan-5 C9 0.020 -FY7 plan-5 H9 0.020 -FY7 plan-5 N8 0.020 -FY7 plan-6 C10 0.020 -FY7 plan-6 C9 0.020 -FY7 plan-6 N8 0.020 -FY7 plan-6 O17 0.020 -FY7 plan-7 C15 0.020 -FY7 plan-7 N16 0.020 -FY7 plan-7 O18 0.020 -FY7 plan-7 O19 0.020 +FY7 plan-1 C19 0.020 +FY7 plan-1 C21 0.020 +FY7 plan-1 C25 0.020 +FY7 plan-1 C26 0.020 +FY7 plan-1 C27 0.020 +FY7 plan-1 C28 0.020 +FY7 plan-1 C29 0.020 +FY7 plan-1 C30 0.020 +FY7 plan-1 H1 0.020 +FY7 plan-1 H2 0.020 +FY7 plan-1 H3 0.020 +FY7 plan-1 H5 0.020 +FY7 plan-2 BR1 0.020 +FY7 plan-2 BR2 0.020 +FY7 plan-2 C1 0.020 +FY7 plan-2 C2 0.020 +FY7 plan-2 C3 0.020 +FY7 plan-2 C4 0.020 +FY7 plan-2 C5 0.020 +FY7 plan-2 C6 0.020 +FY7 plan-2 C7 0.020 +FY7 plan-2 H4 0.020 +FY7 plan-2 H6 0.020 +FY7 plan-2 O20 0.020 +FY7 plan-3 C10 0.020 +FY7 plan-3 C11 0.020 +FY7 plan-3 C12 0.020 +FY7 plan-3 C13 0.020 +FY7 plan-3 C14 0.020 +FY7 plan-3 C15 0.020 +FY7 plan-3 C9 0.020 +FY7 plan-3 H10 0.020 +FY7 plan-3 H11 0.020 +FY7 plan-3 H12 0.020 +FY7 plan-3 H13 0.020 +FY7 plan-3 N16 0.020 +FY7 plan-4 C21 0.020 +FY7 plan-4 C25 0.020 +FY7 plan-4 O20 0.020 +FY7 plan-4 O22 0.020 +FY7 plan-5 C7 0.020 +FY7 plan-5 C9 0.020 +FY7 plan-5 H9 0.020 +FY7 plan-5 N8 0.020 +FY7 plan-6 C10 0.020 +FY7 plan-6 C9 0.020 +FY7 plan-6 N8 0.020 +FY7 plan-6 O17 0.020 +FY7 plan-7 C15 0.020 +FY7 plan-7 N16 0.020 +FY7 plan-7 O18 0.020 +FY7 plan-7 O19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FY7 ring-1 C29 YES +FY7 ring-1 C28 YES +FY7 ring-1 C27 YES +FY7 ring-1 C26 YES +FY7 ring-1 C25 YES +FY7 ring-1 C30 YES +FY7 ring-2 C2 YES +FY7 ring-2 C1 YES +FY7 ring-2 C3 YES +FY7 ring-2 C6 YES +FY7 ring-2 C5 YES +FY7 ring-2 C4 YES +FY7 ring-3 C10 YES +FY7 ring-3 C11 YES +FY7 ring-3 C12 YES +FY7 ring-3 C13 YES +FY7 ring-3 C14 YES +FY7 ring-3 C15 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -FY7 SMILES ACDLabs 12.01 c1cc(c(cc1)C#N)C(=O)Oc2c(cc(cc2CNC(c3c(cccc3)[N+](=O)[O-])=O)Br)Br -FY7 InChI InChI 1.03 InChI=1S/C22H13Br2N3O5/c23-15-9-14(12-26-21(28)17-7-3-4-8-19(17)27(30)31)20(18(24)10-15)32-22(29)16-6-2-1-5-13(16)11-25/h1-10H,12H2,(H,26,28) -FY7 InChIKey InChI 1.03 PYKOCDMESJAHAB-UHFFFAOYSA-N -FY7 SMILES_CANONICAL CACTVS 3.385 "[O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3C#N" -FY7 SMILES CACTVS 3.385 "[O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3C#N" -FY7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1ccc(c(c1)C#N)C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3[N+](=O)[O-] -FY7 SMILES "OpenEye OEToolkits" 2.0.6 c1ccc(c(c1)C#N)C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3[N+](=O)[O-] +FY7 SMILES ACDLabs 12.01 "c1cc(c(cc1)C#N)C(=O)Oc2c(cc(cc2CNC(c3c(cccc3)[N+](=O)[O-])=O)Br)Br" +FY7 InChI InChI 1.03 "InChI=1S/C22H13Br2N3O5/c23-15-9-14(12-26-21(28)17-7-3-4-8-19(17)27(30)31)20(18(24)10-15)32-22(29)16-6-2-1-5-13(16)11-25/h1-10H,12H2,(H,26,28)" +FY7 InChIKey InChI 1.03 PYKOCDMESJAHAB-UHFFFAOYSA-N +FY7 SMILES_CANONICAL CACTVS 3.385 "[O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3C#N" +FY7 SMILES CACTVS 3.385 "[O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3C#N" +FY7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C#N)C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3[N+](=O)[O-]" +FY7 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C#N)C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3[N+](=O)[O-]" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FY7 acedrg 243 "dictionary generator" -FY7 acedrg_database 11 "data source" -FY7 rdkit 2017.03.2 "Chemoinformatics tool" -FY7 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FY7 acedrg 326 "dictionary generator" +FY7 acedrg_database 12 "data source" +FY7 rdkit 2023.03.3 "Chemoinformatics tool" +FY7 servalcat 0.4.120 'optimization tool' diff --git a/f/FY9.cif b/f/FY9.cif index 6029d9fcd..cbf060634 100644 --- a/f/FY9.cif +++ b/f/FY9.cif @@ -7,165 +7,238 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FY9 FY9 (2R,3R)-2-azanyl-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]-4-methylsulfonyl-3-oxidanyl-butan-1-one NON-POLYMER 67 34 . +FY9 FY9 "(2R,3R)-2-azanyl-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]-4-methylsulfonyl-3-oxidanyl-butan-1-one" NON-POLYMER 67 34 . data_comp_FY9 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FY9 C1 C CR6 0 -3.977 1.400 32.846 -FY9 C2 C CR16 0 -3.669 0.346 32.002 -FY9 C3 C CR16 0 -2.426 0.240 31.428 -FY9 C4 C CR6 0 -1.439 1.195 31.681 -FY9 C5 C CR16 0 -1.749 2.258 32.531 -FY9 C6 C CR16 0 -3.007 2.354 33.105 -FY9 C7 C CSP 0 -0.138 1.086 31.082 -FY9 C8 C CSP 0 0.953 1.043 30.597 -FY9 C9 C CR6 0 2.235 0.989 29.951 -FY9 C10 C CR16 0 3.197 1.972 30.187 -FY9 C11 C CR16 0 4.430 1.911 29.557 -FY9 C12 C CR6 0 4.741 0.875 28.682 -FY9 C13 C CR16 0 3.772 -0.097 28.452 -FY9 C14 C CR16 0 2.547 -0.048 29.069 -FY9 C15 C CH2 0 6.083 0.815 27.992 -FY9 C16 C CH1 0 6.260 1.815 26.843 -FY9 C17 C CH2 0 7.695 1.794 26.320 -FY9 C18 C CH2 0 7.873 2.650 25.080 -FY9 N19 N NR6 0 6.919 2.235 24.045 -FY9 C20 C CH2 0 5.538 2.444 24.497 -FY9 C21 C CH2 0 5.271 1.564 25.705 -FY9 C22 C CH2 0 -5.343 1.506 33.471 -FY9 O23 O OH1 0 -6.272 2.145 32.608 -FY9 C24 C C 0 7.207 1.803 22.797 -FY9 C25 C CH1 0 8.374 0.841 22.573 -FY9 O26 O O 0 6.568 2.195 21.813 -FY9 C27 C CH1 0 7.852 -0.585 22.851 -FY9 N28 N NT3 1 8.984 0.991 21.209 -FY9 C29 C CH2 0 8.947 -1.625 23.083 -FY9 O30 O OH1 0 7.047 -1.007 21.752 -FY9 S31 S S3 0 8.320 -3.131 23.792 -FY9 C32 C CH3 0 9.702 -4.208 23.797 -FY9 O33 O O 0 7.329 -3.660 22.909 -FY9 O34 O O 0 7.943 -2.864 25.144 -FY9 H1 H H 0 -4.322 -0.309 31.819 -FY9 H2 H H 0 -2.238 -0.485 30.858 -FY9 H3 H H 0 -1.100 2.913 32.717 -FY9 H4 H H 0 -3.205 3.076 33.678 -FY9 H5 H H 0 3.009 2.680 30.777 -FY9 H6 H H 0 5.071 2.582 29.725 -FY9 H7 H H 0 3.962 -0.806 27.860 -FY9 H8 H H 0 1.912 -0.721 28.897 -FY9 H9 H H 0 6.218 -0.088 27.636 -FY9 H10 H H 0 6.786 0.982 28.654 -FY9 H11 H H 0 6.086 2.714 27.194 -FY9 H12 H H 0 8.299 2.118 27.017 -FY9 H13 H H 0 7.950 0.875 26.109 -FY9 H14 H H 0 8.793 2.573 24.750 -FY9 H15 H H 0 7.713 3.593 25.308 -FY9 H16 H H 0 4.905 2.218 23.779 -FY9 H17 H H 0 5.409 3.388 24.737 -FY9 H18 H H 0 4.361 1.732 26.018 -FY9 H19 H H 0 5.322 0.627 25.432 -FY9 H20 H H 0 -5.279 2.013 34.305 -FY9 H21 H H 0 -5.670 0.609 33.686 -FY9 H22 H H 0 -7.026 2.181 32.997 -FY9 H23 H H 0 9.098 1.022 23.245 -FY9 H24 H H 0 7.273 -0.558 23.662 -FY9 H25 H H 0 8.879 0.220 20.734 -FY9 H26 H H 0 9.874 1.170 21.291 -FY9 H27 H H 0 8.584 1.676 20.758 -FY9 H28 H H 0 9.619 -1.243 23.677 -FY9 H29 H H 0 9.374 -1.821 22.229 -FY9 H30 H H 0 6.523 -1.622 22.010 -FY9 H31 H H 0 9.905 -4.466 24.710 -FY9 H32 H H 0 10.466 -3.751 23.410 -FY9 H33 H H 0 9.495 -4.998 23.273 +FY9 C1 C1 C CR6 0 -3.880 1.421 33.017 +FY9 C2 C2 C CR16 0 -3.591 0.402 32.120 +FY9 C3 C3 C CR16 0 -2.360 0.318 31.520 +FY9 C4 C4 C CR6 0 -1.369 1.257 31.795 +FY9 C5 C5 C CR16 0 -1.657 2.283 32.691 +FY9 C6 C6 C CR16 0 -2.898 2.362 33.292 +FY9 C7 C7 C CSP 0 -0.083 1.173 31.164 +FY9 C8 C8 C CSP 0 0.981 1.111 30.624 +FY9 C9 C9 C CR6 0 2.250 1.042 29.956 +FY9 C10 C10 C CR16 0 3.232 2.001 30.189 +FY9 C11 C11 C CR16 0 4.450 1.926 29.540 +FY9 C12 C12 C CR6 0 4.723 0.909 28.635 +FY9 C13 C13 C CR16 0 3.736 -0.047 28.417 +FY9 C14 C14 C CR16 0 2.524 0.017 29.055 +FY9 C15 C15 C CH2 0 6.060 0.823 27.930 +FY9 C16 C16 C CH1 0 6.316 1.844 26.800 +FY9 C17 C17 C CH2 0 7.751 1.732 26.256 +FY9 C18 C18 C CH2 0 8.002 2.609 25.037 +FY9 N19 N1 N NH0 0 7.011 2.294 23.987 +FY9 C20 C19 C CH2 0 5.641 2.599 24.444 +FY9 C21 C20 C CH2 0 5.298 1.731 25.649 +FY9 C22 C21 C CH2 0 -5.237 1.507 33.671 +FY9 O23 O1 O OH1 0 -6.178 2.173 32.840 +FY9 C24 C22 C C 0 7.231 1.849 22.716 +FY9 C25 C23 C CH1 0 8.330 0.819 22.403 +FY9 O26 O2 O O 0 6.592 2.275 21.757 +FY9 C27 C24 C CH1 0 7.784 -0.588 22.750 +FY9 N28 N2 N NT3 1 8.803 1.003 20.985 +FY9 C29 C25 C CH2 0 8.828 -1.684 22.976 +FY9 O30 O3 O OH1 0 6.889 -0.982 21.708 +FY9 S31 S1 S S3 0 8.161 -3.140 23.754 +FY9 C32 C26 C CH3 0 9.533 -4.223 23.914 +FY9 O33 O4 O O 0 7.213 -3.739 22.860 +FY9 O34 O5 O O 0 7.710 -2.785 25.070 +FY9 H1 H1 H H 0 -4.250 -0.245 31.923 +FY9 H2 H2 H H 0 -2.184 -0.383 30.915 +FY9 H3 H3 H H 0 -1.000 2.930 32.889 +FY9 H4 H4 H H 0 -3.079 3.062 33.899 +FY9 H5 H5 H H 0 3.067 2.704 30.795 +FY9 H6 H6 H H 0 5.106 2.584 29.708 +FY9 H7 H7 H H 0 3.902 -0.749 27.808 +FY9 H8 H8 H H 0 1.871 -0.641 28.883 +FY9 H9 H9 H H 0 6.755 0.930 28.611 +FY9 H10 H10 H H 0 6.181 -0.080 27.569 +FY9 H11 H11 H H 0 6.220 2.746 27.187 +FY9 H12 H12 H H 0 8.383 1.985 26.960 +FY9 H13 H13 H H 0 7.935 0.801 26.013 +FY9 H14 H14 H H 0 7.929 3.559 25.291 +FY9 H15 H15 H H 0 8.914 2.460 24.705 +FY9 H16 H16 H H 0 4.994 2.421 23.724 +FY9 H17 H17 H H 0 5.570 3.552 24.686 +FY9 H18 H18 H H 0 5.244 0.799 25.356 +FY9 H19 H19 H H 0 4.413 1.989 25.978 +FY9 H20 H20 H H 0 -5.162 1.990 34.523 +FY9 H21 H21 H H 0 -5.564 0.602 33.866 +FY9 H22 H22 H H 0 -6.928 2.202 33.238 +FY9 H23 H23 H H 0 9.114 0.984 22.988 +FY9 H24 H24 H H 0 7.246 -0.518 23.577 +FY9 H25 H25 H H 0 9.463 0.419 20.791 +FY9 H26 H26 H H 0 9.120 1.840 20.880 +FY9 H27 H27 H H 0 8.120 0.879 20.408 +FY9 H28 H28 H H 0 9.545 -1.334 23.548 +FY9 H29 H29 H H 0 9.218 -1.935 22.111 +FY9 H30 H30 H H 0 6.416 -1.669 21.944 +FY9 H31 H31 H H 0 10.182 -3.832 24.519 +FY9 H32 H32 H H 0 9.939 -4.358 23.044 +FY9 H33 H33 H H 0 9.231 -5.074 24.268 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FY9 C1 C[6a](C[6a]C[6a]H)2(CHHO){1|C<3>,2|H<1>} +FY9 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +FY9 C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +FY9 C4 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +FY9 C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +FY9 C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +FY9 C7 C(C[6a]C[6a]2)(CC[6a]) +FY9 C8 C(C[6a]C[6a]2)(CC[6a]) +FY9 C9 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +FY9 C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +FY9 C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +FY9 C12 C[6a](C[6a]C[6a]H)2(CC[6]HH){1|C<3>,2|H<1>} +FY9 C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +FY9 C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +FY9 C15 C(C[6a]C[6a]2)(C[6]C[6]2H)(H)2 +FY9 C16 C[6](C[6]C[6]HH)2(CC[6a]HH)(H){1|N<3>,4|H<1>} +FY9 C17 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +FY9 C18 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{2|C<4>,3|H<1>} +FY9 N19 N[6](C[6]C[6]HH)2(CCO){1|C<4>,4|H<1>} +FY9 C20 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{2|C<4>,3|H<1>} +FY9 C21 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +FY9 C22 C(C[6a]C[6a]2)(OH)(H)2 +FY9 O23 O(CC[6a]HH)(H) +FY9 C24 C(N[6]C[6]2)(CCHN)(O) +FY9 C25 C(CN[6]O)(CCHO)(NH3)(H) +FY9 O26 O(CN[6]C) +FY9 C27 C(CCHN)(CHHS)(OH)(H) +FY9 N28 N(CCCH)(H)3 +FY9 C29 C(CCHO)(SCOO)(H)2 +FY9 O30 O(CCCH)(H) +FY9 S31 S(CCHH)(CH3)(O)2 +FY9 C32 C(SCOO)(H)3 +FY9 O33 O(SCCO) +FY9 O34 O(SCCO) +FY9 H1 H(C[6a]C[6a]2) +FY9 H2 H(C[6a]C[6a]2) +FY9 H3 H(C[6a]C[6a]2) +FY9 H4 H(C[6a]C[6a]2) +FY9 H5 H(C[6a]C[6a]2) +FY9 H6 H(C[6a]C[6a]2) +FY9 H7 H(C[6a]C[6a]2) +FY9 H8 H(C[6a]C[6a]2) +FY9 H9 H(CC[6a]C[6]H) +FY9 H10 H(CC[6a]C[6]H) +FY9 H11 H(C[6]C[6]2C) +FY9 H12 H(C[6]C[6]2H) +FY9 H13 H(C[6]C[6]2H) +FY9 H14 H(C[6]C[6]N[6]H) +FY9 H15 H(C[6]C[6]N[6]H) +FY9 H16 H(C[6]C[6]N[6]H) +FY9 H17 H(C[6]C[6]N[6]H) +FY9 H18 H(C[6]C[6]2H) +FY9 H19 H(C[6]C[6]2H) +FY9 H20 H(CC[6a]HO) +FY9 H21 H(CC[6a]HO) +FY9 H22 H(OC) +FY9 H23 H(CCCN) +FY9 H24 H(CCCO) +FY9 H25 H(NCHH) +FY9 H26 H(NCHH) +FY9 H27 H(NCHH) +FY9 H28 H(CCHS) +FY9 H29 H(CCHS) +FY9 H30 H(OC) +FY9 H31 H(CHHS) +FY9 H32 H(CHHS) +FY9 H33 H(CHHS) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FY9 C25 N28 SINGLE n 1.499 0.0102 1.499 0.0102 -FY9 C27 O30 SINGLE n 1.426 0.0179 1.426 0.0179 -FY9 C24 C25 SINGLE n 1.523 0.0118 1.523 0.0118 -FY9 C25 C27 SINGLE n 1.541 0.0100 1.541 0.0100 -FY9 C24 O26 DOUBLE n 1.236 0.0100 1.236 0.0100 -FY9 N19 C24 SINGLE n 1.346 0.0100 1.346 0.0100 -FY9 C27 C29 SINGLE n 1.530 0.0200 1.530 0.0200 -FY9 S31 O33 DOUBLE n 1.429 0.0100 1.429 0.0100 -FY9 N19 C20 SINGLE n 1.465 0.0108 1.465 0.0108 -FY9 C18 N19 SINGLE n 1.465 0.0108 1.465 0.0108 -FY9 C29 S31 SINGLE n 1.779 0.0100 1.779 0.0100 -FY9 C20 C21 SINGLE n 1.516 0.0100 1.516 0.0100 -FY9 C17 C18 SINGLE n 1.516 0.0100 1.516 0.0100 -FY9 S31 O34 DOUBLE n 1.429 0.0100 1.429 0.0100 -FY9 S31 C32 SINGLE n 1.752 0.0100 1.752 0.0100 -FY9 C16 C21 SINGLE n 1.524 0.0100 1.524 0.0100 -FY9 C16 C17 SINGLE n 1.524 0.0100 1.524 0.0100 -FY9 C15 C16 SINGLE n 1.532 0.0100 1.532 0.0100 -FY9 C12 C15 SINGLE n 1.510 0.0100 1.510 0.0100 -FY9 C12 C13 DOUBLE y 1.388 0.0100 1.388 0.0100 -FY9 C11 C12 SINGLE y 1.388 0.0100 1.388 0.0100 -FY9 C13 C14 SINGLE y 1.369 0.0100 1.369 0.0100 -FY9 C10 C11 DOUBLE y 1.383 0.0100 1.383 0.0100 -FY9 C9 C14 DOUBLE y 1.393 0.0105 1.393 0.0105 -FY9 C9 C10 SINGLE y 1.393 0.0105 1.393 0.0105 -FY9 C8 C9 SINGLE n 1.437 0.0100 1.437 0.0100 -FY9 C7 C8 TRIPLE n 1.196 0.0181 1.196 0.0181 -FY9 C4 C7 SINGLE n 1.437 0.0100 1.437 0.0100 -FY9 C3 C4 DOUBLE y 1.393 0.0105 1.393 0.0105 -FY9 C2 C3 SINGLE y 1.369 0.0100 1.369 0.0100 -FY9 C4 C5 SINGLE y 1.393 0.0105 1.393 0.0105 -FY9 C1 C2 DOUBLE y 1.381 0.0100 1.381 0.0100 -FY9 C5 C6 DOUBLE y 1.383 0.0100 1.383 0.0100 -FY9 C1 C6 SINGLE y 1.381 0.0100 1.381 0.0100 -FY9 C1 C22 SINGLE n 1.506 0.0100 1.506 0.0100 -FY9 C22 O23 SINGLE n 1.420 0.0138 1.420 0.0138 -FY9 C2 H1 SINGLE n 1.082 0.0130 0.943 0.0173 -FY9 C3 H2 SINGLE n 1.082 0.0130 0.941 0.0168 -FY9 C5 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -FY9 C6 H4 SINGLE n 1.082 0.0130 0.943 0.0173 -FY9 C10 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -FY9 C11 H6 SINGLE n 1.082 0.0130 0.943 0.0173 -FY9 C13 H7 SINGLE n 1.082 0.0130 0.943 0.0173 -FY9 C14 H8 SINGLE n 1.082 0.0130 0.941 0.0168 -FY9 C15 H9 SINGLE n 1.089 0.0100 0.980 0.0157 -FY9 C15 H10 SINGLE n 1.089 0.0100 0.980 0.0157 -FY9 C16 H11 SINGLE n 1.089 0.0100 0.980 0.0106 -FY9 C17 H12 SINGLE n 1.089 0.0100 0.977 0.0102 -FY9 C17 H13 SINGLE n 1.089 0.0100 0.977 0.0102 -FY9 C18 H14 SINGLE n 1.089 0.0100 0.983 0.0147 -FY9 C18 H15 SINGLE n 1.089 0.0100 0.983 0.0147 -FY9 C20 H16 SINGLE n 1.089 0.0100 0.983 0.0147 -FY9 C20 H17 SINGLE n 1.089 0.0100 0.983 0.0147 -FY9 C21 H18 SINGLE n 1.089 0.0100 0.977 0.0102 -FY9 C21 H19 SINGLE n 1.089 0.0100 0.977 0.0102 -FY9 C22 H20 SINGLE n 1.089 0.0100 0.979 0.0179 -FY9 C22 H21 SINGLE n 1.089 0.0100 0.979 0.0179 -FY9 O23 H22 SINGLE n 0.970 0.0120 0.849 0.0200 -FY9 C25 H23 SINGLE n 1.089 0.0100 1.009 0.0200 -FY9 C27 H24 SINGLE n 1.089 0.0100 0.995 0.0200 -FY9 N28 H25 SINGLE n 1.036 0.0160 0.911 0.0200 -FY9 N28 H26 SINGLE n 1.036 0.0160 0.911 0.0200 -FY9 N28 H27 SINGLE n 1.036 0.0160 0.911 0.0200 -FY9 C29 H28 SINGLE n 1.089 0.0100 0.975 0.0200 -FY9 C29 H29 SINGLE n 1.089 0.0100 0.975 0.0200 -FY9 O30 H30 SINGLE n 0.970 0.0120 0.848 0.0200 -FY9 C32 H31 SINGLE n 1.089 0.0100 0.970 0.0152 -FY9 C32 H32 SINGLE n 1.089 0.0100 0.970 0.0152 -FY9 C32 H33 SINGLE n 1.089 0.0100 0.970 0.0152 +FY9 C25 N28 SINGLE n 1.501 0.0122 1.501 0.0122 +FY9 C27 O30 SINGLE n 1.427 0.0100 1.427 0.0100 +FY9 C24 C25 SINGLE n 1.528 0.0100 1.528 0.0100 +FY9 C25 C27 SINGLE n 1.541 0.0114 1.541 0.0114 +FY9 C24 O26 DOUBLE n 1.222 0.0142 1.222 0.0142 +FY9 N19 C24 SINGLE n 1.349 0.0103 1.349 0.0103 +FY9 C27 C29 SINGLE n 1.525 0.0109 1.525 0.0109 +FY9 S31 O33 DOUBLE n 1.435 0.0100 1.435 0.0100 +FY9 N19 C20 SINGLE n 1.466 0.0100 1.466 0.0100 +FY9 C18 N19 SINGLE n 1.466 0.0100 1.466 0.0100 +FY9 C29 S31 SINGLE n 1.780 0.0100 1.780 0.0100 +FY9 C20 C21 SINGLE n 1.518 0.0100 1.518 0.0100 +FY9 C17 C18 SINGLE n 1.518 0.0100 1.518 0.0100 +FY9 S31 O34 DOUBLE n 1.435 0.0100 1.435 0.0100 +FY9 S31 C32 SINGLE n 1.755 0.0100 1.755 0.0100 +FY9 C16 C21 SINGLE n 1.528 0.0100 1.528 0.0100 +FY9 C16 C17 SINGLE n 1.528 0.0100 1.528 0.0100 +FY9 C15 C16 SINGLE n 1.535 0.0100 1.535 0.0100 +FY9 C12 C15 SINGLE n 1.508 0.0112 1.508 0.0112 +FY9 C12 C13 DOUBLE y 1.387 0.0146 1.387 0.0146 +FY9 C11 C12 SINGLE y 1.387 0.0146 1.387 0.0146 +FY9 C13 C14 SINGLE y 1.372 0.0100 1.372 0.0100 +FY9 C10 C11 DOUBLE y 1.382 0.0100 1.382 0.0100 +FY9 C9 C14 DOUBLE y 1.393 0.0121 1.393 0.0121 +FY9 C9 C10 SINGLE y 1.393 0.0121 1.393 0.0121 +FY9 C8 C9 SINGLE n 1.436 0.0111 1.436 0.0111 +FY9 C7 C8 TRIPLE n 1.196 0.0158 1.196 0.0158 +FY9 C4 C7 SINGLE n 1.436 0.0111 1.436 0.0111 +FY9 C3 C4 DOUBLE y 1.393 0.0121 1.393 0.0121 +FY9 C2 C3 SINGLE y 1.372 0.0100 1.372 0.0100 +FY9 C4 C5 SINGLE y 1.393 0.0121 1.393 0.0121 +FY9 C1 C2 DOUBLE y 1.387 0.0100 1.387 0.0100 +FY9 C5 C6 DOUBLE y 1.382 0.0100 1.382 0.0100 +FY9 C1 C6 SINGLE y 1.387 0.0100 1.387 0.0100 +FY9 C1 C22 SINGLE n 1.507 0.0100 1.507 0.0100 +FY9 C22 O23 SINGLE n 1.421 0.0182 1.421 0.0182 +FY9 C2 H1 SINGLE n 1.085 0.0150 0.944 0.0143 +FY9 C3 H2 SINGLE n 1.085 0.0150 0.943 0.0163 +FY9 C5 H3 SINGLE n 1.085 0.0150 0.943 0.0163 +FY9 C6 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +FY9 C10 H5 SINGLE n 1.085 0.0150 0.943 0.0163 +FY9 C11 H6 SINGLE n 1.085 0.0150 0.944 0.0143 +FY9 C13 H7 SINGLE n 1.085 0.0150 0.944 0.0143 +FY9 C14 H8 SINGLE n 1.085 0.0150 0.943 0.0163 +FY9 C15 H9 SINGLE n 1.092 0.0100 0.978 0.0151 +FY9 C15 H10 SINGLE n 1.092 0.0100 0.978 0.0151 +FY9 C16 H11 SINGLE n 1.092 0.0100 0.986 0.0101 +FY9 C17 H12 SINGLE n 1.092 0.0100 0.979 0.0100 +FY9 C17 H13 SINGLE n 1.092 0.0100 0.979 0.0100 +FY9 C18 H14 SINGLE n 1.092 0.0100 0.984 0.0154 +FY9 C18 H15 SINGLE n 1.092 0.0100 0.984 0.0154 +FY9 C20 H16 SINGLE n 1.092 0.0100 0.984 0.0154 +FY9 C20 H17 SINGLE n 1.092 0.0100 0.984 0.0154 +FY9 C21 H18 SINGLE n 1.092 0.0100 0.979 0.0100 +FY9 C21 H19 SINGLE n 1.092 0.0100 0.979 0.0100 +FY9 C22 H20 SINGLE n 1.092 0.0100 0.981 0.0179 +FY9 C22 H21 SINGLE n 1.092 0.0100 0.981 0.0179 +FY9 O23 H22 SINGLE n 0.972 0.0180 0.850 0.0200 +FY9 C25 H23 SINGLE n 1.092 0.0100 0.993 0.0149 +FY9 C27 H24 SINGLE n 1.092 0.0100 0.988 0.0184 +FY9 N28 H25 SINGLE n 1.018 0.0520 0.902 0.0102 +FY9 N28 H26 SINGLE n 1.018 0.0520 0.902 0.0102 +FY9 N28 H27 SINGLE n 1.018 0.0520 0.902 0.0102 +FY9 C29 H28 SINGLE n 1.092 0.0100 0.981 0.0162 +FY9 C29 H29 SINGLE n 1.092 0.0100 0.981 0.0162 +FY9 O30 H30 SINGLE n 0.972 0.0180 0.864 0.0200 +FY9 C32 H31 SINGLE n 1.092 0.0100 0.970 0.0200 +FY9 C32 H32 SINGLE n 1.092 0.0100 0.970 0.0200 +FY9 C32 H33 SINGLE n 1.092 0.0100 0.970 0.0200 loop_ _chem_comp_angle.comp_id @@ -174,130 +247,130 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FY9 C2 C1 C6 118.648 1.50 -FY9 C2 C1 C22 120.676 1.50 -FY9 C6 C1 C22 120.676 1.50 -FY9 C3 C2 C1 120.752 1.50 -FY9 C3 C2 H1 119.613 1.50 -FY9 C1 C2 H1 119.635 1.50 -FY9 C4 C3 C2 120.689 1.50 -FY9 C4 C3 H2 119.707 1.50 -FY9 C2 C3 H2 119.604 1.50 -FY9 C7 C4 C3 120.766 1.50 -FY9 C7 C4 C5 120.766 1.50 -FY9 C3 C4 C5 118.468 1.50 -FY9 C4 C5 C6 120.689 1.50 -FY9 C4 C5 H3 119.707 1.50 -FY9 C6 C5 H3 119.604 1.50 -FY9 C5 C6 C1 120.752 1.50 -FY9 C5 C6 H4 119.613 1.50 -FY9 C1 C6 H4 119.635 1.50 -FY9 C8 C7 C4 177.489 1.61 -FY9 C9 C8 C7 177.489 1.61 -FY9 C14 C9 C10 118.370 1.50 -FY9 C14 C9 C8 120.815 1.50 -FY9 C10 C9 C8 120.815 1.50 -FY9 C11 C10 C9 120.591 1.50 -FY9 C11 C10 H5 119.653 1.50 -FY9 C9 C10 H5 119.756 1.50 -FY9 C12 C11 C10 121.313 1.50 -FY9 C12 C11 H6 119.261 1.50 -FY9 C10 C11 H6 119.426 1.50 -FY9 C15 C12 C13 121.089 1.50 -FY9 C15 C12 C11 121.089 1.50 -FY9 C13 C12 C11 117.823 1.50 -FY9 C12 C13 C14 121.313 1.50 -FY9 C12 C13 H7 119.261 1.50 -FY9 C14 C13 H7 119.426 1.50 -FY9 C13 C14 C9 120.591 1.50 -FY9 C13 C14 H8 119.653 1.50 -FY9 C9 C14 H8 119.756 1.50 -FY9 C16 C15 C12 114.583 1.50 -FY9 C16 C15 H9 108.291 1.50 -FY9 C16 C15 H10 108.291 1.50 -FY9 C12 C15 H9 108.888 1.50 -FY9 C12 C15 H10 108.888 1.50 -FY9 H9 C15 H10 107.688 1.50 -FY9 C21 C16 C17 109.460 1.50 -FY9 C21 C16 C15 111.924 1.50 -FY9 C21 C16 H11 107.839 1.50 -FY9 C17 C16 C15 111.924 1.50 -FY9 C17 C16 H11 107.839 1.50 -FY9 C15 C16 H11 108.292 1.50 -FY9 C18 C17 C16 112.039 1.50 -FY9 C18 C17 H12 109.101 1.50 -FY9 C18 C17 H13 109.101 1.50 -FY9 C16 C17 H12 109.595 1.50 -FY9 C16 C17 H13 109.595 1.50 -FY9 H12 C17 H13 107.890 1.50 -FY9 N19 C18 C17 110.373 1.50 -FY9 N19 C18 H14 109.413 1.50 -FY9 N19 C18 H15 109.413 1.50 -FY9 C17 C18 H14 109.668 1.50 -FY9 C17 C18 H15 109.668 1.50 -FY9 H14 C18 H15 108.159 1.50 -FY9 C24 N19 C20 123.243 3.00 -FY9 C24 N19 C18 123.243 3.00 -FY9 C20 N19 C18 113.515 1.50 -FY9 N19 C20 C21 110.373 1.50 -FY9 N19 C20 H16 109.413 1.50 -FY9 N19 C20 H17 109.413 1.50 -FY9 C21 C20 H16 109.668 1.50 -FY9 C21 C20 H17 109.668 1.50 -FY9 H16 C20 H17 108.159 1.50 -FY9 C20 C21 C16 112.039 1.50 -FY9 C20 C21 H18 109.101 1.50 -FY9 C20 C21 H19 109.101 1.50 -FY9 C16 C21 H18 109.595 1.50 -FY9 C16 C21 H19 109.595 1.50 -FY9 H18 C21 H19 107.890 1.50 -FY9 C1 C22 O23 111.861 1.83 -FY9 C1 C22 H20 109.239 1.50 -FY9 C1 C22 H21 109.239 1.50 -FY9 O23 C22 H20 109.107 1.50 -FY9 O23 C22 H21 109.107 1.50 -FY9 H20 C22 H21 107.986 1.50 -FY9 C22 O23 H22 108.716 3.00 -FY9 C25 C24 O26 119.851 2.07 -FY9 C25 C24 N19 118.665 1.50 -FY9 O26 C24 N19 121.484 1.50 -FY9 N28 C25 C24 109.935 2.65 -FY9 N28 C25 C27 112.810 3.00 -FY9 N28 C25 H23 107.832 1.50 -FY9 C24 C25 C27 109.380 1.77 -FY9 C24 C25 H23 108.971 1.50 -FY9 C27 C25 H23 107.143 1.50 -FY9 O30 C27 C25 109.329 2.24 -FY9 O30 C27 C29 109.182 2.31 -FY9 O30 C27 H24 108.183 1.96 -FY9 C25 C27 C29 113.337 1.63 -FY9 C25 C27 H24 108.491 1.50 -FY9 C29 C27 H24 108.563 1.50 -FY9 C25 N28 H25 109.509 1.57 -FY9 C25 N28 H26 109.509 1.57 -FY9 C25 N28 H27 109.509 1.57 -FY9 H25 N28 H26 109.028 2.41 -FY9 H25 N28 H27 109.028 2.41 -FY9 H26 N28 H27 109.028 2.41 +FY9 C2 C1 C6 118.656 1.50 +FY9 C2 C1 C22 120.672 1.50 +FY9 C6 C1 C22 120.672 1.50 +FY9 C3 C2 C1 120.762 1.50 +FY9 C3 C2 H1 119.612 1.50 +FY9 C1 C2 H1 119.626 1.50 +FY9 C4 C3 C2 120.635 1.50 +FY9 C4 C3 H2 119.727 1.50 +FY9 C2 C3 H2 119.638 1.50 +FY9 C7 C4 C3 120.726 1.50 +FY9 C7 C4 C5 120.726 1.50 +FY9 C3 C4 C5 118.549 1.50 +FY9 C4 C5 C6 120.635 1.50 +FY9 C4 C5 H3 119.727 1.50 +FY9 C6 C5 H3 119.638 1.50 +FY9 C5 C6 C1 120.762 1.50 +FY9 C5 C6 H4 119.612 1.50 +FY9 C1 C6 H4 119.626 1.50 +FY9 C8 C7 C4 180.000 3.00 +FY9 C9 C8 C7 180.000 3.00 +FY9 C14 C9 C10 118.446 1.50 +FY9 C14 C9 C8 120.777 1.50 +FY9 C10 C9 C8 120.777 1.50 +FY9 C11 C10 C9 120.532 1.50 +FY9 C11 C10 H5 119.689 1.50 +FY9 C9 C10 H5 119.778 1.50 +FY9 C12 C11 C10 121.268 1.50 +FY9 C12 C11 H6 119.278 1.50 +FY9 C10 C11 H6 119.454 1.50 +FY9 C15 C12 C13 121.023 1.50 +FY9 C15 C12 C11 121.023 1.50 +FY9 C13 C12 C11 117.954 1.50 +FY9 C12 C13 C14 121.268 1.50 +FY9 C12 C13 H7 119.278 1.50 +FY9 C14 C13 H7 119.454 1.50 +FY9 C13 C14 C9 120.532 1.50 +FY9 C13 C14 H8 119.689 1.50 +FY9 C9 C14 H8 119.778 1.50 +FY9 C16 C15 C12 114.624 1.50 +FY9 C16 C15 H9 108.646 1.50 +FY9 C16 C15 H10 108.646 1.50 +FY9 C12 C15 H9 109.112 2.92 +FY9 C12 C15 H10 109.112 2.92 +FY9 H9 C15 H10 106.957 3.00 +FY9 C21 C16 C17 108.565 1.50 +FY9 C21 C16 C15 112.083 1.50 +FY9 C21 C16 H11 107.762 1.50 +FY9 C17 C16 C15 112.083 1.50 +FY9 C17 C16 H11 107.762 1.50 +FY9 C15 C16 H11 108.182 1.50 +FY9 C18 C17 C16 111.985 1.50 +FY9 C18 C17 H12 109.170 1.50 +FY9 C18 C17 H13 109.170 1.50 +FY9 C16 C17 H12 109.407 1.54 +FY9 C16 C17 H13 109.407 1.54 +FY9 H12 C17 H13 107.941 1.50 +FY9 N19 C18 C17 110.264 1.50 +FY9 N19 C18 H14 109.511 1.50 +FY9 N19 C18 H15 109.511 1.50 +FY9 C17 C18 H14 109.691 1.50 +FY9 C17 C18 H15 109.691 1.50 +FY9 H14 C18 H15 108.220 1.50 +FY9 C24 N19 C20 123.195 3.00 +FY9 C24 N19 C18 123.195 3.00 +FY9 C20 N19 C18 113.609 1.50 +FY9 N19 C20 C21 110.264 1.50 +FY9 N19 C20 H16 109.511 1.50 +FY9 N19 C20 H17 109.511 1.50 +FY9 C21 C20 H16 109.691 1.50 +FY9 C21 C20 H17 109.691 1.50 +FY9 H16 C20 H17 108.220 1.50 +FY9 C20 C21 C16 111.985 1.50 +FY9 C20 C21 H18 109.170 1.50 +FY9 C20 C21 H19 109.170 1.50 +FY9 C16 C21 H18 109.407 1.54 +FY9 C16 C21 H19 109.407 1.54 +FY9 H18 C21 H19 107.941 1.50 +FY9 C1 C22 O23 111.793 3.00 +FY9 C1 C22 H20 109.227 1.50 +FY9 C1 C22 H21 109.227 1.50 +FY9 O23 C22 H20 109.153 1.50 +FY9 O23 C22 H21 109.153 1.50 +FY9 H20 C22 H21 107.993 1.50 +FY9 C22 O23 H22 109.007 3.00 +FY9 C25 C24 O26 119.626 3.00 +FY9 C25 C24 N19 118.466 1.50 +FY9 O26 C24 N19 121.908 1.57 +FY9 N28 C25 C24 108.759 1.50 +FY9 N28 C25 C27 113.399 3.00 +FY9 N28 C25 H23 107.541 1.50 +FY9 C24 C25 C27 109.565 3.00 +FY9 C24 C25 H23 108.879 1.50 +FY9 C27 C25 H23 107.310 1.90 +FY9 O30 C27 C25 109.378 3.00 +FY9 O30 C27 C29 109.135 3.00 +FY9 O30 C27 H24 108.176 3.00 +FY9 C25 C27 C29 113.673 2.94 +FY9 C25 C27 H24 108.419 2.39 +FY9 C29 C27 H24 108.579 2.10 +FY9 C25 N28 H25 109.785 3.00 +FY9 C25 N28 H26 109.785 3.00 +FY9 C25 N28 H27 109.785 3.00 +FY9 H25 N28 H26 109.032 3.00 +FY9 H25 N28 H27 109.032 3.00 +FY9 H26 N28 H27 109.032 3.00 FY9 C27 C29 S31 113.308 1.50 -FY9 C27 C29 H28 108.482 1.50 -FY9 C27 C29 H29 108.482 1.50 -FY9 S31 C29 H28 109.377 1.50 -FY9 S31 C29 H29 109.377 1.50 -FY9 H28 C29 H29 108.043 1.50 -FY9 C27 O30 H30 109.265 3.00 -FY9 O33 S31 C29 108.322 1.50 -FY9 O33 S31 O34 118.392 2.04 -FY9 O33 S31 C32 108.931 1.50 -FY9 C29 S31 O34 108.322 1.50 -FY9 C29 S31 C32 104.032 1.79 -FY9 O34 S31 C32 108.931 1.50 -FY9 S31 C32 H31 109.505 1.50 -FY9 S31 C32 H32 109.505 1.50 -FY9 S31 C32 H33 109.505 1.50 -FY9 H31 C32 H32 109.823 1.50 -FY9 H31 C32 H33 109.823 1.50 -FY9 H32 C32 H33 109.823 1.50 +FY9 C27 C29 H28 108.773 1.50 +FY9 C27 C29 H29 108.773 1.50 +FY9 S31 C29 H28 108.514 3.00 +FY9 S31 C29 H29 108.514 3.00 +FY9 H28 C29 H29 107.919 3.00 +FY9 C27 O30 H30 109.126 3.00 +FY9 O33 S31 C29 108.413 1.50 +FY9 O33 S31 O34 117.863 1.50 +FY9 O33 S31 C32 108.448 1.50 +FY9 C29 S31 O34 108.413 1.50 +FY9 C29 S31 C32 104.433 2.35 +FY9 O34 S31 C32 108.448 1.50 +FY9 S31 C32 H31 109.466 1.50 +FY9 S31 C32 H32 109.466 1.50 +FY9 S31 C32 H33 109.466 1.50 +FY9 H31 C32 H32 109.689 1.50 +FY9 H31 C32 H33 109.689 1.50 +FY9 H32 C32 H33 109.689 1.50 loop_ _chem_comp_tor.comp_id @@ -309,39 +382,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FY9 const_23 C22 C1 C2 C3 180.000 10.0 2 -FY9 sp2_sp3_26 C2 C1 C22 O23 -90.000 10.0 6 -FY9 const_47 C22 C1 C6 C5 180.000 10.0 2 -FY9 const_14 C10 C11 C12 C15 180.000 10.0 2 -FY9 const_11 C15 C12 C13 C14 180.000 10.0 2 -FY9 sp2_sp3_20 C13 C12 C15 C16 -90.000 10.0 6 -FY9 const_sp2_sp2_5 C12 C13 C14 C9 0.000 5.0 2 -FY9 sp3_sp3_86 C12 C15 C16 C21 -60.000 10.0 3 -FY9 sp3_sp3_79 C15 C16 C17 C18 60.000 10.0 3 -FY9 sp3_sp3_7 C15 C16 C21 C20 180.000 10.0 3 -FY9 sp3_sp3_19 C16 C17 C18 N19 60.000 10.0 3 -FY9 sp2_sp3_10 C24 N19 C18 C17 180.000 10.0 6 -FY9 sp2_sp3_4 C24 N19 C20 C21 180.000 10.0 6 -FY9 sp2_sp2_1 C25 C24 N19 C20 180.000 5.0 2 -FY9 sp3_sp3_10 N19 C20 C21 C16 -60.000 10.0 3 -FY9 const_25 C1 C2 C3 C4 0.000 10.0 2 -FY9 sp3_sp3_94 C1 C22 O23 H22 180.000 10.0 3 -FY9 sp2_sp3_13 O26 C24 C25 N28 0.000 10.0 6 -FY9 sp3_sp3_40 N28 C25 C27 O30 180.000 10.0 3 -FY9 sp3_sp3_28 C24 C25 N28 H25 180.000 10.0 3 -FY9 sp3_sp3_49 O30 C27 C29 S31 180.000 10.0 3 -FY9 sp3_sp3_37 C25 C27 O30 H30 180.000 10.0 3 -FY9 sp3_sp3_59 C27 C29 S31 O33 -60.000 10.0 3 -FY9 const_30 C2 C3 C4 C7 180.000 10.0 2 -FY9 sp3_sp3_67 H31 C32 S31 O33 180.000 10.0 3 -FY9 const_35 C7 C4 C5 C6 180.000 10.0 2 -FY9 other_tor_4 C8 C7 C4 C3 90.000 10.0 1 -FY9 const_37 C4 C5 C6 C1 0.000 10.0 2 -FY9 other_tor_3 C4 C7 C8 C9 180.000 10.0 1 -FY9 other_tor_1 C7 C8 C9 C14 90.000 10.0 1 -FY9 const_sp2_sp2_2 C13 C14 C9 C8 180.000 5.0 2 -FY9 const_42 C11 C10 C9 C8 180.000 10.0 2 -FY9 const_17 C9 C10 C11 C12 0.000 10.0 2 +FY9 const_0 C22 C1 C2 C3 180.000 0.0 1 +FY9 sp2_sp3_1 C2 C1 C22 O23 -90.000 20.0 6 +FY9 const_1 C22 C1 C6 C5 180.000 0.0 1 +FY9 const_2 C10 C11 C12 C15 180.000 0.0 1 +FY9 const_3 C15 C12 C13 C14 180.000 0.0 1 +FY9 sp2_sp3_2 C13 C12 C15 C16 -90.000 20.0 6 +FY9 const_4 C12 C13 C14 C9 0.000 0.0 1 +FY9 sp3_sp3_1 C12 C15 C16 C21 -60.000 10.0 3 +FY9 sp3_sp3_2 C15 C16 C17 C18 60.000 10.0 3 +FY9 sp3_sp3_3 C15 C16 C21 C20 180.000 10.0 3 +FY9 sp3_sp3_4 C16 C17 C18 N19 60.000 10.0 3 +FY9 sp2_sp3_3 C24 N19 C18 C17 180.000 20.0 6 +FY9 sp2_sp3_4 C24 N19 C20 C21 180.000 20.0 6 +FY9 sp2_sp2_1 C25 C24 N19 C20 180.000 5.0 2 +FY9 sp3_sp3_5 N19 C20 C21 C16 -60.000 10.0 3 +FY9 const_5 C1 C2 C3 C4 0.000 0.0 1 +FY9 sp3_sp3_6 C1 C22 O23 H22 180.000 10.0 3 +FY9 sp2_sp3_5 O26 C24 C25 N28 0.000 20.0 6 +FY9 sp3_sp3_7 N28 C25 C27 O30 180.000 10.0 3 +FY9 sp3_sp3_8 C24 C25 N28 H25 180.000 10.0 3 +FY9 sp3_sp3_9 O30 C27 C29 S31 180.000 10.0 3 +FY9 sp3_sp3_10 C25 C27 O30 H30 180.000 10.0 3 +FY9 sp3_sp3_11 C27 C29 S31 O33 -60.000 10.0 3 +FY9 const_6 C2 C3 C4 C7 180.000 0.0 1 +FY9 sp3_sp3_12 H31 C32 S31 O33 180.000 10.0 3 +FY9 const_7 C7 C4 C5 C6 180.000 0.0 1 +FY9 const_8 C4 C5 C6 C1 0.000 0.0 1 +FY9 const_9 C13 C14 C9 C8 180.000 0.0 1 +FY9 const_10 C11 C10 C9 C8 180.000 0.0 1 +FY9 const_11 C9 C10 C11 C12 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -351,9 +421,9 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -FY9 chir_1 C16 C21 C17 C15 both -FY9 chir_2 C25 N28 C24 C27 negative -FY9 chir_3 C27 O30 C29 C25 negative +FY9 chir_1 C25 N28 C24 C27 negative +FY9 chir_2 C27 O30 C29 C25 negative +FY9 chir_3 C16 C21 C17 C15 both FY9 chir_4 S31 O33 O34 C29 both loop_ @@ -361,30 +431,30 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FY9 plan-1 C1 0.020 -FY9 plan-1 C2 0.020 +FY9 plan-1 C1 0.020 +FY9 plan-1 C2 0.020 FY9 plan-1 C22 0.020 -FY9 plan-1 C3 0.020 -FY9 plan-1 C4 0.020 -FY9 plan-1 C5 0.020 -FY9 plan-1 C6 0.020 -FY9 plan-1 C7 0.020 -FY9 plan-1 H1 0.020 -FY9 plan-1 H2 0.020 -FY9 plan-1 H3 0.020 -FY9 plan-1 H4 0.020 +FY9 plan-1 C3 0.020 +FY9 plan-1 C4 0.020 +FY9 plan-1 C5 0.020 +FY9 plan-1 C6 0.020 +FY9 plan-1 C7 0.020 +FY9 plan-1 H1 0.020 +FY9 plan-1 H2 0.020 +FY9 plan-1 H3 0.020 +FY9 plan-1 H4 0.020 FY9 plan-2 C10 0.020 FY9 plan-2 C11 0.020 FY9 plan-2 C12 0.020 FY9 plan-2 C13 0.020 FY9 plan-2 C14 0.020 FY9 plan-2 C15 0.020 -FY9 plan-2 C8 0.020 -FY9 plan-2 C9 0.020 -FY9 plan-2 H5 0.020 -FY9 plan-2 H6 0.020 -FY9 plan-2 H7 0.020 -FY9 plan-2 H8 0.020 +FY9 plan-2 C8 0.020 +FY9 plan-2 C9 0.020 +FY9 plan-2 H5 0.020 +FY9 plan-2 H6 0.020 +FY9 plan-2 H7 0.020 +FY9 plan-2 H8 0.020 FY9 plan-3 C18 0.020 FY9 plan-3 C20 0.020 FY9 plan-3 C24 0.020 @@ -394,25 +464,49 @@ FY9 plan-4 C25 0.020 FY9 plan-4 N19 0.020 FY9 plan-4 O26 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FY9 ring-1 C1 YES +FY9 ring-1 C2 YES +FY9 ring-1 C3 YES +FY9 ring-1 C4 YES +FY9 ring-1 C5 YES +FY9 ring-1 C6 YES +FY9 ring-2 C9 YES +FY9 ring-2 C10 YES +FY9 ring-2 C11 YES +FY9 ring-2 C12 YES +FY9 ring-2 C13 YES +FY9 ring-2 C14 YES +FY9 ring-3 C16 NO +FY9 ring-3 C17 NO +FY9 ring-3 C18 NO +FY9 ring-3 N19 NO +FY9 ring-3 C20 NO +FY9 ring-3 C21 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -FY9 InChI InChI 1.03 InChI=1S/C26H32N2O5S/c1-34(32,33)18-24(30)25(27)26(31)28-14-12-22(13-15-28)16-21-8-4-19(5-9-21)2-3-20-6-10-23(17-29)11-7-20/h4-11,22,24-25,29-30H,12-18,27H2,1H3/t24-,25+/m0/s1 -FY9 InChIKey InChI 1.03 RNBZGRMVKCFVJP-LOSJGSFVSA-N -FY9 SMILES_CANONICAL CACTVS 3.385 C[S](=O)(=O)C[C@H](O)[C@@H](N)C(=O)N1CCC(CC1)Cc2ccc(cc2)C#Cc3ccc(CO)cc3 -FY9 SMILES CACTVS 3.385 C[S](=O)(=O)C[CH](O)[CH](N)C(=O)N1CCC(CC1)Cc2ccc(cc2)C#Cc3ccc(CO)cc3 -FY9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CS(=O)(=O)C[C@@H]([C@H](C(=O)N1CCC(CC1)Cc2ccc(cc2)C#Cc3ccc(cc3)CO)N)O -FY9 SMILES "OpenEye OEToolkits" 2.0.7 CS(=O)(=O)CC(C(C(=O)N1CCC(CC1)Cc2ccc(cc2)C#Cc3ccc(cc3)CO)N)O +FY9 InChI InChI 1.03 "InChI=1S/C26H32N2O5S/c1-34(32,33)18-24(30)25(27)26(31)28-14-12-22(13-15-28)16-21-8-4-19(5-9-21)2-3-20-6-10-23(17-29)11-7-20/h4-11,22,24-25,29-30H,12-18,27H2,1H3/t24-,25+/m0/s1" +FY9 InChIKey InChI 1.03 RNBZGRMVKCFVJP-LOSJGSFVSA-N +FY9 SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)C[C@H](O)[C@@H](N)C(=O)N1CCC(CC1)Cc2ccc(cc2)C#Cc3ccc(CO)cc3" +FY9 SMILES CACTVS 3.385 "C[S](=O)(=O)C[CH](O)[CH](N)C(=O)N1CCC(CC1)Cc2ccc(cc2)C#Cc3ccc(CO)cc3" +FY9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)C[C@@H]([C@H](C(=O)N1CCC(CC1)Cc2ccc(cc2)C#Cc3ccc(cc3)CO)N)O" +FY9 SMILES "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)CC(C(C(=O)N1CCC(CC1)Cc2ccc(cc2)C#Cc3ccc(cc3)CO)N)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FY9 acedrg 243 "dictionary generator" -FY9 acedrg_database 11 "data source" -FY9 rdkit 2017.03.2 "Chemoinformatics tool" -FY9 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FY9 acedrg 326 "dictionary generator" +FY9 acedrg_database 12 "data source" +FY9 rdkit 2023.03.3 "Chemoinformatics tool" +FY9 servalcat 0.4.120 'optimization tool' diff --git a/f/FYL.cif b/f/FYL.cif index 2f61b75bf..72e57c6a3 100644 --- a/f/FYL.cif +++ b/f/FYL.cif @@ -7,139 +7,199 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FYL FYL 2-azanyl-2-[[4-[2-[3-[[2-[(1S)-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol NON-POLYMER 54 30 . +FYL FYL "2-azanyl-2-[[4-[2-[3-[[2-[(1S)-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol" NON-POLYMER 54 30 . data_comp_FYL loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FYL N1 N NT 0 7.819 -1.227 24.644 -FYL C2 C CR15 0 8.064 -2.325 25.448 -FYL C3 C CR15 0 7.401 -3.364 24.897 -FYL N4 N NRD5 0 6.728 -2.960 23.760 -FYL C5 C CR5 0 6.989 -1.667 23.625 -FYL C6 C CH2 0 8.358 0.101 24.920 -FYL C7 C CR5 0 7.291 0.926 25.576 -FYL N8 N NRD5 0 6.949 2.092 25.103 -FYL O9 O O2 0 5.918 2.590 25.947 -FYL C10 C CR5 0 5.682 1.671 26.908 -FYL C11 C CR15 0 6.524 0.612 26.702 -FYL C12 C CSP 0 4.683 1.923 27.892 -FYL C13 C CH1 0 6.468 -0.789 22.523 -FYL C14 C CH3 0 5.071 -0.272 22.798 -FYL O15 O OH1 0 6.537 -1.502 21.286 -FYL C16 C CSP 0 3.842 2.067 28.729 -FYL C17 C CR6 0 2.857 2.174 29.773 -FYL C18 C CR16 0 2.646 1.129 30.672 -FYL C19 C CR16 0 1.701 1.227 31.677 -FYL C20 C CR6 0 0.939 2.389 31.803 -FYL C21 C CR16 0 1.140 3.439 30.913 -FYL C22 C CR16 0 2.087 3.329 29.913 -FYL O23 O O2 0 -0.028 2.620 32.751 -FYL C24 C CH2 0 -0.375 1.615 33.714 -FYL C25 C CT 0 -1.445 2.181 34.613 -FYL C26 C CH2 0 -2.721 2.454 33.811 -FYL C27 C CH2 0 -1.742 1.173 35.729 -FYL N28 N NT2 0 -0.973 3.429 35.248 -FYL O29 O OH1 0 -2.584 3.562 32.934 -FYL O30 O OH1 0 -2.360 -0.016 35.260 -FYL H1 H H 0 8.596 -2.328 26.222 -FYL H2 H H 0 7.394 -4.242 25.234 -FYL H3 H H 0 8.644 0.522 24.085 -FYL H4 H H 0 9.132 0.023 25.516 -FYL H5 H H 0 6.590 -0.180 27.212 -FYL H6 H H 0 7.065 -0.010 22.449 -FYL H7 H H 0 4.730 -0.663 23.608 -FYL H8 H H 0 4.491 -0.501 22.065 -FYL H9 H H 0 5.099 0.685 22.894 -FYL H10 H H 0 6.001 -2.160 21.325 -FYL H11 H H 0 3.155 0.340 30.596 -FYL H12 H H 0 1.577 0.508 32.272 -FYL H13 H H 0 0.629 4.227 30.993 -FYL H14 H H 0 2.213 4.048 29.317 -FYL H15 H H 0 0.405 1.371 34.236 -FYL H16 H H 0 -0.702 0.820 33.263 -FYL H17 H H 0 -3.453 2.623 34.440 -FYL H18 H H 0 -2.940 1.653 33.291 -FYL H19 H H 0 -2.326 1.606 36.385 -FYL H20 H H 0 -0.899 0.949 36.173 -FYL H21 H H 0 -0.246 3.296 35.741 -FYL H22 H H 0 -0.782 4.054 34.647 -FYL H24 H H 0 -3.280 3.617 32.457 -FYL H25 H H 0 -1.759 -0.560 35.020 +FYL N1 N1 N NH0 0 -4.815 -5.230 -0.721 +FYL C2 C1 C CR15 0 -4.415 -5.894 0.414 +FYL C3 C2 C CR15 0 -5.298 -5.590 1.387 +FYL N4 N2 N N20 0 -6.260 -4.733 0.895 +FYL C5 C3 C CR5 0 -5.949 -4.523 -0.393 +FYL C6 C4 C CH2 0 -4.113 -5.285 -2.004 +FYL C7 C5 C CR5 0 -3.208 -4.117 -2.199 +FYL N8 N3 N N20 0 -3.143 -3.473 -3.329 +FYL O9 O1 O O 0 -2.189 -2.438 -3.144 +FYL C10 C6 C CR5 0 -1.735 -2.539 -1.881 +FYL C11 C7 C CR15 0 -2.356 -3.574 -1.281 +FYL C12 C8 C CSP 0 -0.763 -1.609 -1.435 +FYL C13 C9 C CH1 0 -6.759 -3.631 -1.297 +FYL C14 C10 C CH3 0 -6.314 -2.189 -1.200 +FYL O15 O2 O OH1 0 -8.146 -3.768 -0.989 +FYL C16 C11 C CSP 0 0.045 -0.823 -1.032 +FYL C17 C12 C CR6 0 0.998 0.133 -0.549 +FYL C18 C13 C CR16 0 1.414 1.188 -1.355 +FYL C19 C14 C CR16 0 2.328 2.115 -0.901 +FYL C20 C15 C CR6 0 2.851 2.005 0.386 +FYL C21 C16 C CR16 0 2.442 0.959 1.200 +FYL C22 C17 C CR16 0 1.526 0.036 0.736 +FYL O23 O3 O O 0 3.767 2.861 0.962 +FYL C24 C18 C CH2 0 4.372 4.020 0.352 +FYL C25 C19 C CT 0 5.394 4.646 1.319 +FYL C26 C20 C CH2 0 6.226 5.704 0.575 +FYL C27 C21 C CH2 0 4.681 5.287 2.524 +FYL N28 N4 N N32 0 6.346 3.588 1.854 +FYL O29 O4 O OH1 0 7.267 6.256 1.374 +FYL O30 O5 O OH1 0 5.587 5.817 3.487 +FYL H1 H1 H H 0 -3.662 -6.459 0.484 +FYL H2 H2 H H 0 -5.269 -5.916 2.282 +FYL H3 H3 H H 0 -4.778 -5.323 -2.742 +FYL H4 H4 H H 0 -3.580 -6.123 -2.039 +FYL H5 H5 H H 0 -2.224 -3.863 -0.392 +FYL H6 H6 H H 0 -6.635 -3.921 -2.230 +FYL H7 H7 H H 0 -5.373 -2.128 -1.398 +FYL H8 H8 H H 0 -6.477 -1.862 -0.308 +FYL H9 H9 H H 0 -6.810 -1.657 -1.833 +FYL H10 H10 H H 0 -8.375 -4.575 -1.148 +FYL H11 H11 H H 0 1.067 1.272 -2.227 +FYL H12 H12 H H 0 2.594 2.819 -1.467 +FYL H13 H13 H H 0 2.791 0.878 2.072 +FYL H14 H14 H H 0 1.257 -0.670 1.298 +FYL H15 H15 H H 0 3.680 4.677 0.124 +FYL H16 H16 H H 0 4.822 3.752 -0.478 +FYL H17 H17 H H 0 6.625 5.285 -0.223 +FYL H18 H18 H H 0 5.628 6.427 0.274 +FYL H19 H19 H H 0 4.119 4.603 2.956 +FYL H20 H20 H H 0 4.092 6.008 2.199 +FYL H21 H21 H H 0 6.809 3.187 1.208 +FYL H22 H22 H H 0 5.924 2.948 2.306 +FYL H24 H24 H H 0 7.691 6.828 0.917 +FYL H25 H25 H H 0 5.144 6.157 4.123 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FYL N1 N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[5a]HH){1|H<1>} +FYL C2 C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>} +FYL C3 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|C<4>} +FYL N4 N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<4>,1|H<1>} +FYL C5 C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHO){2|H<1>} +FYL C6 C(C[5a]C[5a]N[5a])(N[5a]C[5a]2)(H)2 +FYL C7 C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CN[5a]HH){1|C<2>} +FYL N8 N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<2>,1|H<1>} +FYL O9 O[5a](C[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>} +FYL C10 C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CC){1|C<4>} +FYL C11 C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H) +FYL C12 C(C[5a]C[5a]O[5a])(CC[6a]) +FYL C13 C(C[5a]N[5a]2)(CH3)(OH)(H) +FYL C14 C(CC[5a]HO)(H)3 +FYL O15 O(CC[5a]CH)(H) +FYL C16 C(C[6a]C[6a]2)(CC[5a]) +FYL C17 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +FYL C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +FYL C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +FYL C20 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +FYL C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +FYL C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +FYL O23 O(C[6a]C[6a]2)(CCHH) +FYL C24 C(OC[6a])(CCCN)(H)2 +FYL C25 C(CHHO)3(NHH) +FYL C26 C(CCCN)(OH)(H)2 +FYL C27 C(CCCN)(OH)(H)2 +FYL N28 N(CC3)(H)2 +FYL O29 O(CCHH)(H) +FYL O30 O(CCHH)(H) +FYL H1 H(C[5a]C[5a]N[5a]) +FYL H2 H(C[5a]C[5a]N[5a]) +FYL H3 H(CC[5a]N[5a]H) +FYL H4 H(CC[5a]N[5a]H) +FYL H5 H(C[5a]C[5a]2) +FYL H6 H(CC[5a]CO) +FYL H7 H(CCHH) +FYL H8 H(CCHH) +FYL H9 H(CCHH) +FYL H10 H(OC) +FYL H11 H(C[6a]C[6a]2) +FYL H12 H(C[6a]C[6a]2) +FYL H13 H(C[6a]C[6a]2) +FYL H14 H(C[6a]C[6a]2) +FYL H15 H(CCHO) +FYL H16 H(CCHO) +FYL H17 H(CCHO) +FYL H18 H(CCHO) +FYL H19 H(CCHO) +FYL H20 H(CCHO) +FYL H21 H(NCH) +FYL H22 H(NCH) +FYL H24 H(OC) +FYL H25 H(OC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FYL C13 O15 SINGLE n 1.427 0.0130 1.427 0.0130 -FYL C13 C14 SINGLE n 1.511 0.0105 1.511 0.0105 -FYL C5 C13 SINGLE n 1.498 0.0110 1.498 0.0110 -FYL N4 C5 DOUBLE y 1.325 0.0100 1.325 0.0100 -FYL C3 N4 SINGLE y 1.379 0.0100 1.379 0.0100 -FYL N1 C5 SINGLE y 1.389 0.0200 1.389 0.0200 -FYL C2 C3 DOUBLE y 1.349 0.0100 1.349 0.0100 -FYL N1 C2 SINGLE y 1.390 0.0195 1.390 0.0195 -FYL N1 C6 SINGLE n 1.459 0.0100 1.459 0.0100 -FYL C6 C7 SINGLE n 1.500 0.0100 1.500 0.0100 -FYL C7 N8 DOUBLE y 1.303 0.0100 1.303 0.0100 -FYL C7 C11 SINGLE y 1.401 0.0119 1.401 0.0119 -FYL N8 O9 SINGLE y 1.420 0.0121 1.420 0.0121 -FYL C10 C11 DOUBLE y 1.378 0.0200 1.378 0.0200 -FYL O9 C10 SINGLE y 1.350 0.0100 1.350 0.0100 -FYL C10 C12 SINGLE n 1.425 0.0114 1.425 0.0114 -FYL C12 C16 TRIPLE n 1.196 0.0144 1.196 0.0144 -FYL C16 C17 SINGLE n 1.440 0.0103 1.440 0.0103 +FYL C13 O15 SINGLE n 1.426 0.0125 1.426 0.0125 +FYL C13 C14 SINGLE n 1.512 0.0112 1.512 0.0112 +FYL C5 C13 SINGLE n 1.496 0.0156 1.496 0.0156 +FYL N4 C5 DOUBLE y 1.342 0.0200 1.342 0.0200 +FYL C3 N4 SINGLE y 1.380 0.0100 1.380 0.0100 +FYL N1 C5 SINGLE y 1.370 0.0100 1.370 0.0100 +FYL C2 C3 DOUBLE y 1.349 0.0100 1.349 0.0100 +FYL N1 C2 SINGLE y 1.373 0.0100 1.373 0.0100 +FYL N1 C6 SINGLE n 1.460 0.0100 1.460 0.0100 +FYL C6 C7 SINGLE n 1.491 0.0100 1.491 0.0100 +FYL C7 N8 DOUBLE y 1.302 0.0100 1.302 0.0100 +FYL C7 C11 SINGLE y 1.366 0.0174 1.366 0.0174 +FYL N8 O9 SINGLE y 1.420 0.0112 1.420 0.0112 +FYL C10 C11 DOUBLE y 1.350 0.0158 1.350 0.0158 +FYL O9 C10 SINGLE y 1.346 0.0100 1.346 0.0100 +FYL C10 C12 SINGLE n 1.418 0.0100 1.418 0.0100 +FYL C12 C16 TRIPLE n 1.198 0.0106 1.198 0.0106 +FYL C16 C17 SINGLE n 1.435 0.0100 1.435 0.0100 FYL C17 C22 SINGLE y 1.393 0.0100 1.393 0.0100 -FYL C21 C22 DOUBLE y 1.379 0.0100 1.379 0.0100 +FYL C21 C22 DOUBLE y 1.380 0.0100 1.380 0.0100 FYL C17 C18 DOUBLE y 1.393 0.0100 1.393 0.0100 -FYL C20 C21 SINGLE y 1.386 0.0109 1.386 0.0109 -FYL C18 C19 SINGLE y 1.379 0.0100 1.379 0.0100 -FYL C19 C20 DOUBLE y 1.386 0.0109 1.386 0.0109 -FYL C20 O23 SINGLE n 1.369 0.0106 1.369 0.0106 -FYL O23 C24 SINGLE n 1.432 0.0101 1.432 0.0101 -FYL C26 O29 SINGLE n 1.419 0.0107 1.419 0.0107 -FYL C24 C25 SINGLE n 1.504 0.0200 1.504 0.0200 -FYL C25 C26 SINGLE n 1.531 0.0100 1.531 0.0100 -FYL C25 N28 SINGLE n 1.478 0.0200 1.478 0.0200 -FYL C25 C27 SINGLE n 1.531 0.0100 1.531 0.0100 -FYL C27 O30 SINGLE n 1.419 0.0107 1.419 0.0107 -FYL C2 H1 SINGLE n 1.082 0.0130 0.939 0.0102 -FYL C3 H2 SINGLE n 1.082 0.0130 0.941 0.0103 -FYL C6 H3 SINGLE n 1.089 0.0100 0.979 0.0148 -FYL C6 H4 SINGLE n 1.089 0.0100 0.979 0.0148 -FYL C11 H5 SINGLE n 1.082 0.0130 0.944 0.0130 -FYL C13 H6 SINGLE n 1.089 0.0100 0.985 0.0100 -FYL C14 H7 SINGLE n 1.089 0.0100 0.962 0.0100 -FYL C14 H8 SINGLE n 1.089 0.0100 0.962 0.0100 -FYL C14 H9 SINGLE n 1.089 0.0100 0.962 0.0100 -FYL O15 H10 SINGLE n 0.970 0.0120 0.848 0.0200 -FYL C18 H11 SINGLE n 1.082 0.0130 0.942 0.0184 -FYL C19 H12 SINGLE n 1.082 0.0130 0.942 0.0129 -FYL C21 H13 SINGLE n 1.082 0.0130 0.942 0.0129 -FYL C22 H14 SINGLE n 1.082 0.0130 0.942 0.0184 -FYL C24 H15 SINGLE n 1.089 0.0100 0.970 0.0100 -FYL C24 H16 SINGLE n 1.089 0.0100 0.970 0.0100 -FYL C26 H17 SINGLE n 1.089 0.0100 0.979 0.0118 -FYL C26 H18 SINGLE n 1.089 0.0100 0.979 0.0118 -FYL C27 H19 SINGLE n 1.089 0.0100 0.979 0.0118 -FYL C27 H20 SINGLE n 1.089 0.0100 0.979 0.0118 -FYL N28 H21 SINGLE n 1.036 0.0160 0.888 0.0200 -FYL N28 H22 SINGLE n 1.036 0.0160 0.888 0.0200 -FYL O29 H24 SINGLE n 0.970 0.0120 0.846 0.0200 -FYL O30 H25 SINGLE n 0.970 0.0120 0.846 0.0200 +FYL C20 C21 SINGLE y 1.385 0.0121 1.385 0.0121 +FYL C18 C19 SINGLE y 1.380 0.0100 1.380 0.0100 +FYL C19 C20 DOUBLE y 1.385 0.0121 1.385 0.0121 +FYL C20 O23 SINGLE n 1.372 0.0112 1.372 0.0112 +FYL O23 C24 SINGLE n 1.433 0.0141 1.433 0.0141 +FYL C26 O29 SINGLE n 1.419 0.0200 1.419 0.0200 +FYL C24 C25 SINGLE n 1.503 0.0200 1.503 0.0200 +FYL C25 C26 SINGLE n 1.529 0.0100 1.529 0.0100 +FYL C25 N28 SINGLE n 1.504 0.0200 1.504 0.0200 +FYL C25 C27 SINGLE n 1.529 0.0100 1.529 0.0100 +FYL C27 O30 SINGLE n 1.419 0.0200 1.419 0.0200 +FYL C2 H1 SINGLE n 1.085 0.0150 0.944 0.0160 +FYL C3 H2 SINGLE n 1.085 0.0150 0.953 0.0200 +FYL C6 H3 SINGLE n 1.092 0.0100 0.994 0.0100 +FYL C6 H4 SINGLE n 1.092 0.0100 0.994 0.0100 +FYL C11 H5 SINGLE n 1.085 0.0150 0.944 0.0121 +FYL C13 H6 SINGLE n 1.092 0.0100 0.985 0.0100 +FYL C14 H7 SINGLE n 1.092 0.0100 0.964 0.0100 +FYL C14 H8 SINGLE n 1.092 0.0100 0.964 0.0100 +FYL C14 H9 SINGLE n 1.092 0.0100 0.964 0.0100 +FYL O15 H10 SINGLE n 0.972 0.0180 0.853 0.0200 +FYL C18 H11 SINGLE n 1.085 0.0150 0.942 0.0182 +FYL C19 H12 SINGLE n 1.085 0.0150 0.943 0.0166 +FYL C21 H13 SINGLE n 1.085 0.0150 0.943 0.0166 +FYL C22 H14 SINGLE n 1.085 0.0150 0.942 0.0182 +FYL C24 H15 SINGLE n 1.092 0.0100 0.980 0.0161 +FYL C24 H16 SINGLE n 1.092 0.0100 0.980 0.0161 +FYL C26 H17 SINGLE n 1.092 0.0100 0.985 0.0100 +FYL C26 H18 SINGLE n 1.092 0.0100 0.985 0.0100 +FYL C27 H19 SINGLE n 1.092 0.0100 0.985 0.0100 +FYL C27 H20 SINGLE n 1.092 0.0100 0.985 0.0100 +FYL N28 H21 SINGLE n 1.018 0.0520 0.886 0.0200 +FYL N28 H22 SINGLE n 1.018 0.0520 0.886 0.0200 +FYL O29 H24 SINGLE n 0.972 0.0180 0.846 0.0200 +FYL O30 H25 SINGLE n 0.972 0.0180 0.846 0.0200 loop_ _chem_comp_angle.comp_id @@ -148,99 +208,99 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FYL C5 N1 C2 108.641 1.96 -FYL C5 N1 C6 124.795 3.00 -FYL C2 N1 C6 121.985 2.29 -FYL C3 C2 N1 107.684 2.05 -FYL C3 C2 H1 127.240 1.85 -FYL N1 C2 H1 125.075 1.80 -FYL N4 C3 C2 110.276 1.50 -FYL N4 C3 H2 124.499 1.50 -FYL C2 C3 H2 125.217 1.50 -FYL C5 N4 C3 105.697 1.50 -FYL C13 C5 N4 124.913 1.77 -FYL C13 C5 N1 122.555 1.62 -FYL N4 C5 N1 112.532 1.94 -FYL N1 C6 C7 109.471 3.00 -FYL N1 C6 H3 108.856 1.50 -FYL N1 C6 H4 108.856 1.50 -FYL C7 C6 H3 109.314 1.50 -FYL C7 C6 H4 109.314 1.50 -FYL H3 C6 H4 108.139 1.59 -FYL C6 C7 N8 120.342 2.54 -FYL C6 C7 C11 129.177 2.45 -FYL N8 C7 C11 110.481 1.50 -FYL C7 N8 O9 106.132 1.50 -FYL N8 O9 C10 107.502 1.50 -FYL C11 C10 O9 108.321 1.50 -FYL C11 C10 C12 132.394 1.50 -FYL O9 C10 C12 119.284 1.50 -FYL C7 C11 C10 107.564 2.27 -FYL C7 C11 H5 125.582 1.50 -FYL C10 C11 H5 126.854 2.63 -FYL C10 C12 C16 177.268 1.79 -FYL O15 C13 C14 111.643 1.50 -FYL O15 C13 C5 108.855 2.51 -FYL O15 C13 H6 108.010 1.50 -FYL C14 C13 C5 112.103 1.50 -FYL C14 C13 H6 108.023 1.50 -FYL C5 C13 H6 107.684 1.69 -FYL C13 C14 H7 109.469 1.50 -FYL C13 C14 H8 109.469 1.50 -FYL C13 C14 H9 109.469 1.50 -FYL H7 C14 H8 109.486 1.50 -FYL H7 C14 H9 109.486 1.50 -FYL H8 C14 H9 109.486 1.50 -FYL C13 O15 H10 106.740 3.00 -FYL C12 C16 C17 176.888 1.50 -FYL C16 C17 C22 120.793 1.50 -FYL C16 C17 C18 120.793 1.50 -FYL C22 C17 C18 118.414 1.50 -FYL C17 C18 C19 121.228 1.50 -FYL C17 C18 H11 119.566 1.50 -FYL C19 C18 H11 119.206 1.50 -FYL C18 C19 C20 119.666 1.50 -FYL C18 C19 H12 120.186 1.50 -FYL C20 C19 H12 120.149 1.50 -FYL C21 C20 C19 119.799 1.50 -FYL C21 C20 O23 120.101 3.00 -FYL C19 C20 O23 120.101 3.00 -FYL C22 C21 C20 119.666 1.50 -FYL C22 C21 H13 120.186 1.50 -FYL C20 C21 H13 120.149 1.50 -FYL C17 C22 C21 121.228 1.50 -FYL C17 C22 H14 119.566 1.50 -FYL C21 C22 H14 119.206 1.50 -FYL C20 O23 C24 117.464 1.77 -FYL O23 C24 C25 107.754 2.90 -FYL O23 C24 H15 110.241 1.50 -FYL O23 C24 H16 110.241 1.50 -FYL C25 C24 H15 110.316 1.50 -FYL C25 C24 H16 110.316 1.50 -FYL H15 C24 H16 108.500 1.50 -FYL C24 C25 C26 111.094 2.85 -FYL C24 C25 N28 111.883 2.59 -FYL C24 C25 C27 111.094 2.85 -FYL C26 C25 N28 111.883 2.59 -FYL C26 C25 C27 110.233 1.90 -FYL N28 C25 C27 111.883 2.59 -FYL O29 C26 C25 111.597 2.10 -FYL O29 C26 H17 109.336 1.50 -FYL O29 C26 H18 109.336 1.50 +FYL C5 N1 C2 107.141 1.50 +FYL C5 N1 C6 126.852 1.90 +FYL C2 N1 C6 126.007 1.50 +FYL C3 C2 N1 106.535 1.50 +FYL C3 C2 H1 127.482 3.00 +FYL N1 C2 H1 125.983 3.00 +FYL N4 C3 C2 109.916 1.50 +FYL N4 C3 H2 124.652 1.70 +FYL C2 C3 H2 125.432 2.93 +FYL C5 N4 C3 106.214 1.50 +FYL C13 C5 N4 126.334 3.00 +FYL C13 C5 N1 123.472 2.21 +FYL N4 C5 N1 110.194 1.50 +FYL N1 C6 C7 112.300 1.50 +FYL N1 C6 H3 108.608 1.50 +FYL N1 C6 H4 108.608 1.50 +FYL C7 C6 H3 109.375 1.50 +FYL C7 C6 H4 109.375 1.50 +FYL H3 C6 H4 107.606 1.50 +FYL C6 C7 N8 120.773 3.00 +FYL C6 C7 C11 128.449 3.00 +FYL N8 C7 C11 110.778 1.50 +FYL C7 N8 O9 106.408 1.50 +FYL N8 O9 C10 107.297 1.50 +FYL C11 C10 O9 108.615 2.52 +FYL C11 C10 C12 133.230 1.63 +FYL O9 C10 C12 118.155 1.50 +FYL C7 C11 C10 106.902 1.50 +FYL C7 C11 H5 126.816 1.50 +FYL C10 C11 H5 126.282 1.50 +FYL C10 C12 C16 180.000 3.00 +FYL O15 C13 C14 111.778 1.50 +FYL O15 C13 C5 108.790 3.00 +FYL O15 C13 H6 107.955 1.50 +FYL C14 C13 C5 111.879 1.50 +FYL C14 C13 H6 107.973 1.50 +FYL C5 C13 H6 107.755 2.35 +FYL C13 C14 H7 109.471 1.50 +FYL C13 C14 H8 109.471 1.50 +FYL C13 C14 H9 109.471 1.50 +FYL H7 C14 H8 109.472 1.50 +FYL H7 C14 H9 109.472 1.50 +FYL H8 C14 H9 109.472 1.50 +FYL C13 O15 H10 107.098 3.00 +FYL C12 C16 C17 180.000 3.00 +FYL C16 C17 C22 120.735 1.50 +FYL C16 C17 C18 120.735 1.50 +FYL C22 C17 C18 118.530 1.50 +FYL C17 C18 C19 121.099 1.50 +FYL C17 C18 H11 119.631 1.50 +FYL C19 C18 H11 119.270 1.50 +FYL C18 C19 C20 119.710 1.50 +FYL C18 C19 H12 120.169 1.50 +FYL C20 C19 H12 120.121 1.50 +FYL C21 C20 C19 119.850 1.50 +FYL C21 C20 O23 120.075 3.00 +FYL C19 C20 O23 120.075 3.00 +FYL C22 C21 C20 119.710 1.50 +FYL C22 C21 H13 120.169 1.50 +FYL C20 C21 H13 120.121 1.50 +FYL C17 C22 C21 121.099 1.50 +FYL C17 C22 H14 119.631 1.50 +FYL C21 C22 H14 119.270 1.50 +FYL C20 O23 C24 117.354 3.00 +FYL O23 C24 C25 107.104 2.23 +FYL O23 C24 H15 110.288 1.50 +FYL O23 C24 H16 110.288 1.50 +FYL C25 C24 H15 109.856 1.50 +FYL C25 C24 H16 109.856 1.50 +FYL H15 C24 H16 108.627 1.50 +FYL C24 C25 C26 110.837 3.00 +FYL C24 C25 N28 111.845 3.00 +FYL C24 C25 C27 110.837 3.00 +FYL C26 C25 N28 108.761 1.50 +FYL C26 C25 C27 110.164 1.50 +FYL N28 C25 C27 108.761 1.50 +FYL O29 C26 C25 110.551 2.43 +FYL O29 C26 H17 109.273 1.50 +FYL O29 C26 H18 109.273 1.50 FYL C25 C26 H17 108.146 1.50 FYL C25 C26 H18 108.146 1.50 -FYL H17 C26 H18 108.117 1.50 -FYL C25 C27 O30 111.597 2.10 +FYL H17 C26 H18 108.115 1.50 +FYL C25 C27 O30 110.551 2.43 FYL C25 C27 H19 108.146 1.50 FYL C25 C27 H20 108.146 1.50 -FYL O30 C27 H19 109.336 1.50 -FYL O30 C27 H20 109.336 1.50 -FYL H19 C27 H20 108.117 1.50 -FYL C25 N28 H21 111.861 3.00 -FYL C25 N28 H22 111.861 3.00 -FYL H21 N28 H22 107.805 3.00 -FYL C26 O29 H24 108.659 2.30 -FYL C27 O30 H25 108.659 2.30 +FYL O30 C27 H19 109.273 1.50 +FYL O30 C27 H20 109.273 1.50 +FYL H19 C27 H20 108.115 1.50 +FYL C25 N28 H21 109.745 3.00 +FYL C25 N28 H22 109.745 3.00 +FYL H21 N28 H22 107.486 3.00 +FYL C26 O29 H24 108.970 3.00 +FYL C27 O30 H25 108.970 3.00 loop_ _chem_comp_tor.comp_id @@ -252,38 +312,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FYL const_43 C3 C2 N1 C6 180.000 10.0 2 -FYL const_33 C13 C5 N1 C6 0.000 10.0 2 -FYL sp2_sp3_8 C5 N1 C6 C7 -90.000 10.0 6 -FYL other_tor_3 C10 C12 C16 C17 180.000 10.0 1 -FYL sp3_sp3_4 O15 C13 C14 H7 180.000 10.0 3 -FYL sp3_sp3_1 C14 C13 O15 H10 180.000 10.0 3 -FYL other_tor_4 C12 C16 C17 C22 90.000 10.0 1 -FYL const_52 C16 C17 C18 C19 180.000 10.0 2 -FYL const_12 C16 C17 C22 C21 180.000 10.0 2 -FYL const_26 C17 C18 C19 C20 0.000 10.0 2 -FYL const_23 C18 C19 C20 O23 180.000 10.0 2 -FYL const_20 O23 C20 C21 C22 180.000 10.0 2 -FYL sp2_sp2_1 C21 C20 O23 C24 180.000 5.0 2 -FYL const_38 N1 C2 C3 N4 0.000 10.0 2 -FYL const_14 C20 C21 C22 C17 0.000 10.0 2 -FYL sp3_sp3_13 C25 C24 O23 C20 180.000 10.0 3 -FYL sp3_sp3_20 O23 C24 C25 C26 -60.000 10.0 3 -FYL sp3_sp3_28 C24 C25 C26 O29 180.000 10.0 3 -FYL sp3_sp3_46 C24 C25 C27 O30 60.000 10.0 3 -FYL sp3_sp3_39 C24 C25 N28 H21 60.000 10.0 3 -FYL sp3_sp3_16 C25 C26 O29 H24 180.000 10.0 3 -FYL sp3_sp3_52 C25 C27 O30 H25 180.000 10.0 3 -FYL const_36 C2 C3 N4 C5 0.000 10.0 2 -FYL const_35 C13 C5 N4 C3 180.000 10.0 2 -FYL sp2_sp3_1 N4 C5 C13 O15 150.000 10.0 6 -FYL sp2_sp3_14 N8 C7 C6 N1 -90.000 10.0 6 -FYL const_47 C10 C11 C7 C6 180.000 10.0 2 -FYL const_sp2_sp2_2 C6 C7 N8 O9 180.000 5.0 2 -FYL const_sp2_sp2_3 C7 N8 O9 C10 0.000 5.0 2 -FYL const_sp2_sp2_5 C12 C10 O9 N8 180.000 5.0 2 -FYL const_sp2_sp2_8 C12 C10 C11 C7 180.000 5.0 2 -FYL other_tor_1 C16 C12 C10 C11 90.000 10.0 1 +FYL const_0 C3 C2 N1 C6 180.000 0.0 1 +FYL const_1 C13 C5 N1 C6 0.000 0.0 1 +FYL sp2_sp3_1 C5 N1 C6 C7 -90.000 20.0 6 +FYL sp3_sp3_1 O15 C13 C14 H7 180.000 10.0 3 +FYL sp3_sp3_2 C14 C13 O15 H10 180.000 10.0 3 +FYL const_2 C16 C17 C18 C19 180.000 0.0 1 +FYL const_3 C16 C17 C22 C21 180.000 0.0 1 +FYL const_4 C17 C18 C19 C20 0.000 0.0 1 +FYL const_5 C18 C19 C20 O23 180.000 0.0 1 +FYL const_6 O23 C20 C21 C22 180.000 0.0 1 +FYL sp2_sp2_1 C21 C20 O23 C24 180.000 5.0 2 +FYL const_7 N1 C2 C3 N4 0.000 0.0 1 +FYL const_8 C20 C21 C22 C17 0.000 0.0 1 +FYL sp2_sp3_2 C25 C24 O23 C20 180.000 20.0 3 +FYL sp3_sp3_3 O23 C24 C25 C26 -60.000 10.0 3 +FYL sp3_sp3_4 C24 C25 C26 O29 180.000 10.0 3 +FYL sp3_sp3_5 C24 C25 C27 O30 60.000 10.0 3 +FYL sp3_sp3_6 C24 C25 N28 H21 60.000 10.0 3 +FYL sp3_sp3_7 C25 C26 O29 H24 180.000 10.0 3 +FYL sp3_sp3_8 C25 C27 O30 H25 180.000 10.0 3 +FYL const_9 C2 C3 N4 C5 0.000 0.0 1 +FYL const_10 C13 C5 N4 C3 180.000 0.0 1 +FYL sp2_sp3_3 N4 C5 C13 O15 150.000 20.0 6 +FYL sp2_sp3_4 N8 C7 C6 N1 -90.000 20.0 6 +FYL const_11 C10 C11 C7 C6 180.000 0.0 1 +FYL const_12 C6 C7 N8 O9 180.000 0.0 1 +FYL const_13 C7 N8 O9 C10 0.000 0.0 1 +FYL const_14 C12 C10 O9 N8 180.000 0.0 1 +FYL const_15 C12 C10 C11 C7 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -293,7 +350,7 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -FYL chir_1 C13 O15 C5 C14 positive +FYL chir_1 C13 O15 C5 C14 positive FYL chir_2 C25 N28 C24 C26 both loop_ @@ -302,22 +359,22 @@ _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd FYL plan-1 C13 0.020 -FYL plan-1 C2 0.020 -FYL plan-1 C3 0.020 -FYL plan-1 C5 0.020 -FYL plan-1 C6 0.020 -FYL plan-1 H1 0.020 -FYL plan-1 H2 0.020 -FYL plan-1 N1 0.020 -FYL plan-1 N4 0.020 +FYL plan-1 C2 0.020 +FYL plan-1 C3 0.020 +FYL plan-1 C5 0.020 +FYL plan-1 C6 0.020 +FYL plan-1 H1 0.020 +FYL plan-1 H2 0.020 +FYL plan-1 N1 0.020 +FYL plan-1 N4 0.020 FYL plan-2 C10 0.020 FYL plan-2 C11 0.020 FYL plan-2 C12 0.020 -FYL plan-2 C6 0.020 -FYL plan-2 C7 0.020 -FYL plan-2 H5 0.020 -FYL plan-2 N8 0.020 -FYL plan-2 O9 0.020 +FYL plan-2 C6 0.020 +FYL plan-2 C7 0.020 +FYL plan-2 H5 0.020 +FYL plan-2 N8 0.020 +FYL plan-2 O9 0.020 FYL plan-3 C16 0.020 FYL plan-3 C17 0.020 FYL plan-3 C18 0.020 @@ -331,25 +388,47 @@ FYL plan-3 H13 0.020 FYL plan-3 H14 0.020 FYL plan-3 O23 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FYL ring-1 N1 YES +FYL ring-1 C2 YES +FYL ring-1 C3 YES +FYL ring-1 N4 YES +FYL ring-1 C5 YES +FYL ring-2 C7 YES +FYL ring-2 N8 YES +FYL ring-2 O9 YES +FYL ring-2 C10 YES +FYL ring-2 C11 YES +FYL ring-3 C17 YES +FYL ring-3 C18 YES +FYL ring-3 C19 YES +FYL ring-3 C20 YES +FYL ring-3 C21 YES +FYL ring-3 C22 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -FYL InChI InChI 1.03 InChI=1S/C21H24N4O5/c1-15(28)20-23-8-9-25(20)11-17-10-19(30-24-17)7-4-16-2-5-18(6-3-16)29-14-21(22,12-26)13-27/h2-3,5-6,8-10,15,26-28H,11-14,22H2,1H3/t15-/m0/s1 -FYL InChIKey InChI 1.03 DKGUWMFQYQOPSO-HNNXBMFYSA-N -FYL SMILES_CANONICAL CACTVS 3.385 C[C@H](O)c1nccn1Cc2cc(on2)C#Cc3ccc(OCC(N)(CO)CO)cc3 -FYL SMILES CACTVS 3.385 C[CH](O)c1nccn1Cc2cc(on2)C#Cc3ccc(OCC(N)(CO)CO)cc3 -FYL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@@H](c1nccn1Cc2cc(on2)C#Cc3ccc(cc3)OCC(CO)(CO)N)O -FYL SMILES "OpenEye OEToolkits" 2.0.7 CC(c1nccn1Cc2cc(on2)C#Cc3ccc(cc3)OCC(CO)(CO)N)O +FYL InChI InChI 1.03 "InChI=1S/C21H24N4O5/c1-15(28)20-23-8-9-25(20)11-17-10-19(30-24-17)7-4-16-2-5-18(6-3-16)29-14-21(22,12-26)13-27/h2-3,5-6,8-10,15,26-28H,11-14,22H2,1H3/t15-/m0/s1" +FYL InChIKey InChI 1.03 DKGUWMFQYQOPSO-HNNXBMFYSA-N +FYL SMILES_CANONICAL CACTVS 3.385 "C[C@H](O)c1nccn1Cc2cc(on2)C#Cc3ccc(OCC(N)(CO)CO)cc3" +FYL SMILES CACTVS 3.385 "C[CH](O)c1nccn1Cc2cc(on2)C#Cc3ccc(OCC(N)(CO)CO)cc3" +FYL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1nccn1Cc2cc(on2)C#Cc3ccc(cc3)OCC(CO)(CO)N)O" +FYL SMILES "OpenEye OEToolkits" 2.0.7 "CC(c1nccn1Cc2cc(on2)C#Cc3ccc(cc3)OCC(CO)(CO)N)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FYL acedrg 243 "dictionary generator" -FYL acedrg_database 11 "data source" -FYL rdkit 2017.03.2 "Chemoinformatics tool" -FYL refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FYL acedrg 326 "dictionary generator" +FYL acedrg_database 12 "data source" +FYL rdkit 2023.03.3 "Chemoinformatics tool" +FYL servalcat 0.4.120 'optimization tool' diff --git a/f/FYO.cif b/f/FYO.cif index a8f73f365..a34e98fd0 100644 --- a/f/FYO.cif +++ b/f/FYO.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,91 +7,128 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FYO FYO 4-[5-(2,6-dioxo-1,2,3,6-tetrahydropyridin-4-yl)-1H-1,2,4-triazol-3-yl]-6-oxo-1,6-dihydropyridine-2-carbonitrile NON-POLYMER 30 22 . -# +FYO FYO "4-[5-(2,6-dioxo-1,2,3,6-tetrahydropyridin-4-yl)-1H-1,2,4-triazol-3-yl]-6-oxo-1,6-dihydropyridine-2-carbonitrile" NON-POLYMER 30 22 . + data_comp_FYO -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FYO NAA N NSP 0 -67.112 26.076 -33.432 -FYO OAB O O 0 -71.949 25.861 -44.766 -FYO OAC O O 0 -68.742 22.803 -45.618 -FYO OAD O O 0 -71.432 28.510 -36.244 -FYO CAE C CSP 0 -67.776 26.228 -34.360 -FYO CAF C CR16 0 -70.214 25.657 -43.131 -FYO CAG C CH2 0 -68.644 23.772 -43.428 -FYO CAH C CR16 0 -70.329 26.931 -37.642 -FYO CAI C CR16 0 -68.463 25.774 -36.666 -FYO NAJ N NR5 0 -68.565 23.763 -40.420 -FYO NAK N NR6 0 -70.222 24.440 -45.200 -FYO NAL N NR6 0 -69.668 27.390 -35.377 -FYO NAM N NRD5 0 -69.508 25.719 -40.243 -FYO NAN N NRD5 0 -68.535 24.072 -39.105 -FYO CAO C CR6 0 -70.872 25.364 -44.380 -FYO CAP C CR6 0 -69.186 23.617 -44.831 -FYO CAQ C CR6 0 -70.532 27.658 -36.419 -FYO CAR C CR6 0 -68.650 26.471 -35.479 -FYO CAS C CR6 0 -69.371 24.770 -42.566 -FYO CAT C CR6 0 -69.301 26.000 -37.759 -FYO CAU C CR5 0 -69.152 24.750 -41.114 -FYO CAV C CR5 0 -69.106 25.258 -39.018 -FYO HAF H H 0 -70.371 26.484 -42.709 -FYO HAG H H 0 -67.708 24.031 -43.492 -FYO HAGA H H 0 -68.673 22.900 -42.999 -FYO HAH H H 0 -70.902 27.090 -38.373 -FYO HAI H H 0 -67.765 25.145 -36.733 -FYO HNAJ H H 0 -68.235 23.015 -40.708 -FYO HNAK H H 0 -70.502 24.380 -46.037 -FYO HNAL H H 0 -69.777 27.823 -34.627 +FYO NAA NAA N NSP 0 -67.488 25.763 -33.255 +FYO OAB OAB O O 0 -71.727 26.195 -44.926 +FYO OAC OAC O O 0 -68.770 22.852 -45.685 +FYO OAD OAD O O 0 -71.282 28.629 -36.335 +FYO CAE CAE C CSP 0 -68.056 26.024 -34.212 +FYO CAF CAF C CR16 0 -70.439 25.489 -43.063 +FYO CAG CAG C CH2 0 -68.805 23.663 -43.427 +FYO CAH CAH C CR16 0 -70.180 27.031 -37.693 +FYO CAI CAI C CR16 0 -68.519 25.686 -36.609 +FYO NAJ NAJ N NH1 0 -68.147 23.979 -40.496 +FYO NAK NAK N NH1 0 -70.218 24.509 -45.255 +FYO NAL NAL N NH1 0 -69.709 27.333 -35.374 +FYO NAM NAM N N20 0 -69.592 25.575 -40.205 +FYO NAN NAN N N20 0 -68.066 24.341 -39.179 +FYO CAO CAO C CR6 0 -70.854 25.455 -44.429 +FYO CAP CAP C CR6 0 -69.245 23.625 -44.874 +FYO CAQ CAQ C CR6 0 -70.442 27.716 -36.472 +FYO CAR CAR C CR6 0 -68.772 26.353 -35.416 +FYO CAS CAS C CR6 0 -69.464 24.653 -42.537 +FYO CAT CAT C CR6 0 -69.221 26.018 -37.765 +FYO CAU CAU C CR5 0 -69.073 24.728 -41.119 +FYO CAV CAV C CR5 0 -68.961 25.316 -39.039 +FYO HAF HAF H H 0 -70.847 26.113 -42.483 +FYO HAG HAG H H 0 -67.847 23.838 -43.405 +FYO HAGA HAGA H H 0 -68.948 22.779 -43.042 +FYO HAH HAH H H 0 -70.666 27.270 -38.465 +FYO HAI HAI H H 0 -67.866 25.004 -36.638 +FYO HNAJ HNAJ H H 0 -67.629 23.331 -40.825 +FYO HNAK HNAK H H 0 -70.469 24.482 -46.094 +FYO HNAL HNAL H H 0 -69.855 27.739 -34.621 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FYO NAA N(CC[6a]) +FYO OAB O(C[6]C[6]N[6]) +FYO OAC O(C[6]C[6]N[6]) +FYO OAD O(C[6a]C[6a]N[6a]) +FYO CAE C(C[6a]C[6a]N[6a])(N) +FYO CAF C[6](C[6]C[5a]C[6])(C[6]N[6]O)(H){1|C<3>,1|N<2>,1|N<3>,3|H<1>} +FYO CAG C[6](C[6]C[5a]C[6])(C[6]N[6]O)(H)2{1|C<3>,1|N<2>,1|N<3>,2|H<1>} +FYO CAH C[6a](C[6a]C[5a]C[6a])(C[6a]N[6a]O)(H){1|C<3>,2|H<1>,2|N<2>} +FYO CAI C[6a](C[6a]C[5a]C[6a])(C[6a]N[6a]C)(H){1|C<3>,2|H<1>,2|N<2>} +FYO NAJ N[5a](C[5a]N[5a]C[6])(N[5a]C[5a])(H){1|C<4>,2|C<3>} +FYO NAK N[6](C[6]C[6]O)2(H){1|C<3>,3|H<1>} +FYO NAL N[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +FYO NAM N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6]){1|C<4>,1|H<1>,3|C<3>} +FYO NAN N[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H){3|C<3>} +FYO CAO C[6](C[6]C[6]H)(N[6]C[6]H)(O){1|C<3>,1|C<4>,1|O<1>} +FYO CAP C[6](C[6]C[6]HH)(N[6]C[6]H)(O){1|O<1>,2|C<3>} +FYO CAQ C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<2>,2|C<3>} +FYO CAR C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(CN){1|O<1>,2|C<3>} +FYO CAS C[6](C[5a]N[5a]2)(C[6]C[6]HH)(C[6]C[6]H){1|C<3>,1|H<1>,1|N<2>,1|N<3>,2|O<1>} +FYO CAT C[6a](C[5a]N[5a]2)(C[6a]C[6a]H)2{1|C<2>,1|C<3>,1|O<1>,2|N<3>} +FYO CAU C[5a](N[5a]N[5a]H)(N[5a]C[5a])(C[6]C[6]2){3|C<3>,3|H<1>} +FYO CAV C[5a](C[6a]C[6a]2)(N[5a]C[5a])(N[5a]N[5a]){3|C<3>,3|H<1>} +FYO HAF H(C[6]C[6]2) +FYO HAG H(C[6]C[6]2H) +FYO HAGA H(C[6]C[6]2H) +FYO HAH H(C[6a]C[6a]2) +FYO HAI H(C[6a]C[6a]2) +FYO HNAJ H(N[5a]C[5a]N[5a]) +FYO HNAK H(N[6]C[6]2) +FYO HNAL H(N[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FYO NAA CAE TRIPLE n 1.149 0.0200 1.149 0.0200 -FYO OAB CAO DOUBLE n 1.247 0.0176 1.247 0.0176 -FYO OAC CAP DOUBLE n 1.216 0.0100 1.216 0.0100 -FYO OAD CAQ DOUBLE n 1.250 0.0175 1.250 0.0175 -FYO CAE CAR SINGLE n 1.440 0.0102 1.440 0.0102 -FYO CAF CAO SINGLE n 1.434 0.0179 1.434 0.0179 -FYO CAF CAS DOUBLE n 1.344 0.0100 1.344 0.0100 -FYO CAG CAP SINGLE n 1.501 0.0200 1.501 0.0200 -FYO CAG CAS SINGLE n 1.496 0.0156 1.496 0.0156 -FYO CAH CAT DOUBLE y 1.388 0.0100 1.388 0.0100 -FYO CAH CAQ SINGLE y 1.433 0.0111 1.433 0.0111 -FYO CAI CAT SINGLE y 1.391 0.0100 1.391 0.0100 -FYO CAI CAR DOUBLE y 1.385 0.0118 1.385 0.0118 -FYO NAJ CAU SINGLE y 1.340 0.0100 1.340 0.0100 -FYO NAJ NAN SINGLE y 1.348 0.0125 1.348 0.0125 -FYO NAK CAO SINGLE n 1.390 0.0148 1.390 0.0148 -FYO NAK CAP SINGLE n 1.371 0.0100 1.371 0.0100 -FYO NAL CAQ SINGLE y 1.376 0.0100 1.376 0.0100 -FYO NAL CAR SINGLE y 1.367 0.0162 1.367 0.0162 -FYO NAM CAU DOUBLE y 1.356 0.0200 1.356 0.0200 -FYO NAM CAV SINGLE y 1.371 0.0102 1.371 0.0102 -FYO NAN CAV DOUBLE y 1.313 0.0200 1.313 0.0200 -FYO CAS CAU SINGLE n 1.466 0.0100 1.466 0.0100 -FYO CAT CAV SINGLE n 1.471 0.0100 1.471 0.0100 -FYO CAF HAF SINGLE n 1.082 0.0130 0.942 0.0156 -FYO CAG HAG SINGLE n 1.089 0.0100 0.973 0.0171 -FYO CAG HAGA SINGLE n 1.089 0.0100 0.973 0.0171 -FYO CAH HAH SINGLE n 1.082 0.0130 0.942 0.0177 -FYO CAI HAI SINGLE n 1.082 0.0130 0.943 0.0169 -FYO NAJ HNAJ SINGLE n 1.016 0.0100 0.867 0.0200 -FYO NAK HNAK SINGLE n 1.016 0.0100 0.883 0.0200 -FYO NAL HNAL SINGLE n 1.016 0.0100 0.872 0.0200 +FYO NAA CAE TRIPLE n 1.143 0.0100 1.143 0.0100 +FYO OAB CAO DOUBLE n 1.247 0.0182 1.247 0.0182 +FYO OAC CAP DOUBLE n 1.217 0.0100 1.217 0.0100 +FYO OAD CAQ DOUBLE n 1.248 0.0167 1.248 0.0167 +FYO CAE CAR SINGLE n 1.439 0.0100 1.439 0.0100 +FYO CAF CAO SINGLE n 1.423 0.0100 1.423 0.0100 +FYO CAF CAS DOUBLE n 1.354 0.0200 1.354 0.0200 +FYO CAG CAP SINGLE n 1.503 0.0199 1.503 0.0199 +FYO CAG CAS SINGLE n 1.456 0.0200 1.456 0.0200 +FYO CAH CAT DOUBLE y 1.393 0.0100 1.393 0.0100 +FYO CAH CAQ SINGLE y 1.421 0.0197 1.421 0.0197 +FYO CAI CAT SINGLE y 1.389 0.0100 1.389 0.0100 +FYO CAI CAR DOUBLE y 1.391 0.0100 1.391 0.0100 +FYO NAJ CAU SINGLE y 1.339 0.0100 1.339 0.0100 +FYO NAJ NAN SINGLE y 1.364 0.0130 1.364 0.0130 +FYO NAK CAO SINGLE n 1.403 0.0126 1.403 0.0126 +FYO NAK CAP SINGLE n 1.366 0.0100 1.366 0.0100 +FYO NAL CAQ SINGLE y 1.375 0.0100 1.375 0.0100 +FYO NAL CAR SINGLE y 1.362 0.0164 1.362 0.0164 +FYO NAM CAU DOUBLE y 1.349 0.0200 1.349 0.0200 +FYO NAM CAV SINGLE y 1.352 0.0100 1.352 0.0100 +FYO NAN CAV DOUBLE y 1.330 0.0100 1.330 0.0100 +FYO CAS CAU SINGLE n 1.456 0.0143 1.456 0.0143 +FYO CAT CAV SINGLE n 1.471 0.0100 1.471 0.0100 +FYO CAF HAF SINGLE n 1.085 0.0150 0.945 0.0200 +FYO CAG HAG SINGLE n 1.092 0.0100 0.975 0.0200 +FYO CAG HAGA SINGLE n 1.092 0.0100 0.975 0.0200 +FYO CAH HAH SINGLE n 1.085 0.0150 0.943 0.0186 +FYO CAI HAI SINGLE n 1.085 0.0150 0.945 0.0181 +FYO NAJ HNAJ SINGLE n 1.013 0.0120 0.892 0.0200 +FYO NAK HNAK SINGLE n 1.013 0.0120 0.875 0.0200 +FYO NAL HNAL SINGLE n 1.013 0.0120 0.868 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -100,57 +136,58 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FYO NAA CAE CAR 177.968 1.50 -FYO CAO CAF CAS 120.855 1.78 -FYO CAO CAF HAF 119.649 1.50 -FYO CAS CAF HAF 119.496 1.50 -FYO CAP CAG CAS 112.879 3.00 -FYO CAP CAG HAG 107.982 1.50 -FYO CAP CAG HAGA 107.982 1.50 -FYO CAS CAG HAG 108.949 1.50 -FYO CAS CAG HAGA 108.949 1.50 -FYO HAG CAG HAGA 106.810 3.00 -FYO CAT CAH CAQ 120.754 1.50 -FYO CAT CAH HAH 119.709 1.50 -FYO CAQ CAH HAH 119.538 1.50 -FYO CAT CAI CAR 120.533 1.50 -FYO CAT CAI HAI 119.585 1.50 -FYO CAR CAI HAI 119.882 1.50 -FYO CAU NAJ NAN 109.346 1.50 -FYO CAU NAJ HNAJ 128.742 2.75 -FYO NAN NAJ HNAJ 121.912 3.00 -FYO CAO NAK CAP 126.343 1.50 -FYO CAO NAK HNAK 116.872 1.97 -FYO CAP NAK HNAK 116.767 1.59 -FYO CAQ NAL CAR 122.323 1.50 -FYO CAQ NAL HNAL 118.281 1.92 -FYO CAR NAL HNAL 119.396 2.44 -FYO CAU NAM CAV 105.608 1.50 -FYO NAJ NAN CAV 103.881 1.50 -FYO OAB CAO CAF 125.534 1.65 -FYO OAB CAO NAK 118.847 1.50 -FYO CAF CAO NAK 115.619 1.50 -FYO OAC CAP CAG 122.649 1.50 -FYO OAC CAP NAK 120.001 1.50 -FYO CAG CAP NAK 117.350 1.50 -FYO OAD CAQ CAH 124.622 1.50 -FYO OAD CAQ NAL 118.431 1.50 -FYO CAH CAQ NAL 116.947 1.50 -FYO CAE CAR CAI 119.838 1.50 -FYO CAE CAR NAL 120.059 3.00 -FYO CAI CAR NAL 120.103 3.00 -FYO CAF CAS CAG 120.423 3.00 -FYO CAF CAS CAU 120.868 2.33 -FYO CAG CAS CAU 118.709 1.50 -FYO CAH CAT CAI 119.341 1.50 -FYO CAH CAT CAV 120.330 1.50 -FYO CAI CAT CAV 120.330 1.50 -FYO NAJ CAU NAM 108.886 1.50 -FYO NAJ CAU CAS 125.088 3.00 -FYO NAM CAU CAS 126.025 3.00 -FYO NAM CAV NAN 112.279 1.50 -FYO NAM CAV CAT 123.626 1.50 -FYO NAN CAV CAT 124.095 2.57 +FYO NAA CAE CAR 180.000 3.00 +FYO CAO CAF CAS 120.905 3.00 +FYO CAO CAF HAF 120.133 1.50 +FYO CAS CAF HAF 118.962 1.50 +FYO CAP CAG CAS 112.717 3.00 +FYO CAP CAG HAG 108.021 1.82 +FYO CAP CAG HAGA 108.021 1.82 +FYO CAS CAG HAG 107.501 1.50 +FYO CAS CAG HAGA 107.501 1.50 +FYO HAG CAG HAGA 106.876 3.00 +FYO CAT CAH CAQ 120.538 1.50 +FYO CAT CAH HAH 119.805 1.50 +FYO CAQ CAH HAH 119.657 1.50 +FYO CAT CAI CAR 120.297 1.50 +FYO CAT CAI HAI 119.489 1.50 +FYO CAR CAI HAI 120.214 1.50 +FYO CAU NAJ NAN 108.524 1.50 +FYO CAU NAJ HNAJ 128.264 3.00 +FYO NAN NAJ HNAJ 123.211 3.00 +FYO CAO NAK CAP 126.389 1.50 +FYO CAO NAK HNAK 117.003 3.00 +FYO CAP NAK HNAK 116.608 2.08 +FYO CAQ NAL CAR 123.305 1.50 +FYO CAQ NAL HNAL 118.036 3.00 +FYO CAR NAL HNAL 118.660 1.50 +FYO CAU NAM CAV 107.065 3.00 +FYO NAJ NAN CAV 103.419 1.50 +FYO OAB CAO CAF 125.442 3.00 +FYO OAB CAO NAK 118.770 2.58 +FYO CAF CAO NAK 115.788 1.50 +FYO OAC CAP CAG 122.720 1.50 +FYO OAC CAP NAK 119.892 1.50 +FYO CAG CAP NAK 117.388 1.50 +FYO OAD CAQ CAH 124.850 1.50 +FYO OAD CAQ NAL 118.535 1.50 +FYO CAH CAQ NAL 116.615 1.50 +FYO CAE CAR CAI 121.094 1.50 +FYO CAE CAR NAL 118.720 1.50 +FYO CAI CAR NAL 120.186 1.50 +FYO CAF CAS CAG 118.837 1.50 +FYO CAF CAS CAU 121.935 1.50 +FYO CAG CAS CAU 119.228 3.00 +FYO CAH CAT CAI 119.059 1.50 +FYO CAH CAT CAV 120.470 1.50 +FYO CAI CAT CAV 120.470 1.50 +FYO NAJ CAU NAM 108.521 1.50 +FYO NAJ CAU CAS 124.023 3.00 +FYO NAM CAU CAS 127.455 3.00 +FYO NAM CAV NAN 112.470 1.50 +FYO NAM CAV CAT 124.329 1.50 +FYO NAN CAV CAT 123.201 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -161,90 +198,115 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FYO sp2_sp2_7 OAB CAO NAK CAP 180.000 5.0 2 -FYO sp2_sp2_11 OAC CAP NAK CAO 180.000 5.0 2 -FYO const_19 OAD CAQ NAL CAR 180.000 10.0 2 -FYO const_15 CAE CAR NAL CAQ 180.000 10.0 2 -FYO const_25 NAJ CAU NAM CAV 0.000 10.0 2 -FYO const_27 NAN CAV NAM CAU 0.000 10.0 2 -FYO const_29 NAM CAV NAN NAJ 0.000 10.0 2 -FYO sp2_sp2_19 CAF CAS CAU NAJ 0.000 5.0 2 -FYO sp2_sp2_21 CAH CAT CAV NAM 180.000 5.0 2 -FYO other_tor_1 NAA CAE CAR CAI 90.000 10.0 1 -FYO sp2_sp2_2 CAS CAF CAO OAB 180.000 5.0 2 -FYO sp2_sp2_13 CAO CAF CAS CAG 0.000 5.0 2 -FYO sp2_sp3_4 OAC CAP CAG CAS 180.000 10.0 6 -FYO sp2_sp3_7 CAF CAS CAG CAP 0.000 10.0 6 -FYO const_32 CAT CAH CAQ OAD 180.000 10.0 2 -FYO const_sp2_sp2_1 CAQ CAH CAT CAI 0.000 5.0 2 -FYO const_10 CAT CAI CAR CAE 180.000 10.0 2 -FYO const_sp2_sp2_5 CAR CAI CAT CAH 0.000 5.0 2 -FYO const_35 CAU NAJ NAN CAV 0.000 10.0 2 -FYO const_21 NAM CAU NAJ NAN 0.000 10.0 2 +FYO sp2_sp2_1 OAB CAO NAK CAP 180.000 5.0 1 +FYO sp2_sp2_2 OAC CAP NAK CAO 180.000 5.0 1 +FYO const_0 OAD CAQ NAL CAR 180.000 0.0 1 +FYO const_1 CAE CAR NAL CAQ 180.000 0.0 1 +FYO const_2 NAJ CAU NAM CAV 0.000 0.0 1 +FYO const_3 NAN CAV NAM CAU 0.000 0.0 1 +FYO const_4 NAM CAV NAN NAJ 0.000 0.0 1 +FYO sp2_sp2_3 CAF CAS CAU NAJ 0.000 5.0 2 +FYO sp2_sp2_4 CAH CAT CAV NAM 180.000 5.0 2 +FYO sp2_sp2_5 CAS CAF CAO OAB 180.000 5.0 1 +FYO sp2_sp2_6 CAO CAF CAS CAG 0.000 5.0 1 +FYO sp2_sp3_1 OAC CAP CAG CAS 180.000 20.0 6 +FYO sp2_sp3_2 CAF CAS CAG CAP 0.000 20.0 6 +FYO const_5 CAT CAH CAQ OAD 180.000 0.0 1 +FYO const_6 CAQ CAH CAT CAI 0.000 0.0 1 +FYO const_7 CAT CAI CAR CAE 180.000 0.0 1 +FYO const_8 CAR CAI CAT CAH 0.000 0.0 1 +FYO const_9 CAU NAJ NAN CAV 0.000 0.0 1 +FYO const_10 NAM CAU NAJ NAN 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FYO plan-1 CAE 0.020 -FYO plan-1 CAH 0.020 -FYO plan-1 CAI 0.020 -FYO plan-1 CAQ 0.020 -FYO plan-1 CAR 0.020 -FYO plan-1 CAT 0.020 -FYO plan-1 CAV 0.020 -FYO plan-1 HAH 0.020 -FYO plan-1 HAI 0.020 -FYO plan-1 HNAL 0.020 -FYO plan-1 NAL 0.020 -FYO plan-1 OAD 0.020 -FYO plan-2 CAS 0.020 -FYO plan-2 CAT 0.020 -FYO plan-2 CAU 0.020 -FYO plan-2 CAV 0.020 -FYO plan-2 HNAJ 0.020 -FYO plan-2 NAJ 0.020 -FYO plan-2 NAM 0.020 -FYO plan-2 NAN 0.020 -FYO plan-3 CAF 0.020 -FYO plan-3 CAO 0.020 -FYO plan-3 CAS 0.020 -FYO plan-3 HAF 0.020 -FYO plan-4 CAO 0.020 -FYO plan-4 CAP 0.020 -FYO plan-4 HNAK 0.020 -FYO plan-4 NAK 0.020 -FYO plan-5 CAF 0.020 -FYO plan-5 CAO 0.020 -FYO plan-5 NAK 0.020 -FYO plan-5 OAB 0.020 -FYO plan-6 CAG 0.020 -FYO plan-6 CAP 0.020 -FYO plan-6 NAK 0.020 -FYO plan-6 OAC 0.020 -FYO plan-7 CAF 0.020 -FYO plan-7 CAG 0.020 -FYO plan-7 CAS 0.020 -FYO plan-7 CAU 0.020 +FYO plan-1 CAE 0.020 +FYO plan-1 CAH 0.020 +FYO plan-1 CAI 0.020 +FYO plan-1 CAQ 0.020 +FYO plan-1 CAR 0.020 +FYO plan-1 CAT 0.020 +FYO plan-1 CAV 0.020 +FYO plan-1 HAH 0.020 +FYO plan-1 HAI 0.020 +FYO plan-1 HNAL 0.020 +FYO plan-1 NAL 0.020 +FYO plan-1 OAD 0.020 +FYO plan-2 CAS 0.020 +FYO plan-2 CAT 0.020 +FYO plan-2 CAU 0.020 +FYO plan-2 CAV 0.020 +FYO plan-2 HNAJ 0.020 +FYO plan-2 NAJ 0.020 +FYO plan-2 NAM 0.020 +FYO plan-2 NAN 0.020 +FYO plan-3 CAF 0.020 +FYO plan-3 CAO 0.020 +FYO plan-3 CAS 0.020 +FYO plan-3 HAF 0.020 +FYO plan-4 CAO 0.020 +FYO plan-4 CAP 0.020 +FYO plan-4 HNAK 0.020 +FYO plan-4 NAK 0.020 +FYO plan-5 CAF 0.020 +FYO plan-5 CAO 0.020 +FYO plan-5 NAK 0.020 +FYO plan-5 OAB 0.020 +FYO plan-6 CAG 0.020 +FYO plan-6 CAP 0.020 +FYO plan-6 NAK 0.020 +FYO plan-6 OAC 0.020 +FYO plan-7 CAF 0.020 +FYO plan-7 CAG 0.020 +FYO plan-7 CAS 0.020 +FYO plan-7 CAU 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FYO ring-1 CAF NO +FYO ring-1 CAG NO +FYO ring-1 NAK NO +FYO ring-1 CAO NO +FYO ring-1 CAP NO +FYO ring-1 CAS NO +FYO ring-2 CAH YES +FYO ring-2 CAI YES +FYO ring-2 NAL YES +FYO ring-2 CAQ YES +FYO ring-2 CAR YES +FYO ring-2 CAT YES +FYO ring-3 NAJ YES +FYO ring-3 NAM YES +FYO ring-3 NAN YES +FYO ring-3 CAU YES +FYO ring-3 CAV YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -FYO SMILES ACDLabs 12.01 O=C3C=C(c1nc(nn1)C=2C=C(C#N)NC(=O)C=2)CC(=O)N3 -FYO SMILES_CANONICAL CACTVS 3.370 O=C1CC(=CC(=O)N1)c2[nH]nc(n2)C3=CC(=O)NC(=C3)C#N -FYO SMILES CACTVS 3.370 O=C1CC(=CC(=O)N1)c2[nH]nc(n2)C3=CC(=O)NC(=C3)C#N -FYO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 C1C(=CC(=O)NC1=O)c2[nH]nc(n2)C3=CC(=O)NC(=C3)C#N -FYO SMILES "OpenEye OEToolkits" 1.7.0 C1C(=CC(=O)NC1=O)c2[nH]nc(n2)C3=CC(=O)NC(=C3)C#N -FYO InChI InChI 1.03 InChI=1S/C13H8N6O3/c14-5-8-1-6(2-9(20)15-8)12-17-13(19-18-12)7-3-10(21)16-11(22)4-7/h1-3H,4H2,(H,15,20)(H,16,21,22)(H,17,18,19) -FYO InChIKey InChI 1.03 YUNURAZDMHEFGV-UHFFFAOYSA-N +FYO SMILES ACDLabs 12.01 "O=C3C=C(c1nc(nn1)C=2C=C(C#N)NC(=O)C=2)CC(=O)N3" +FYO SMILES_CANONICAL CACTVS 3.370 "O=C1CC(=CC(=O)N1)c2[nH]nc(n2)C3=CC(=O)NC(=C3)C#N" +FYO SMILES CACTVS 3.370 "O=C1CC(=CC(=O)N1)c2[nH]nc(n2)C3=CC(=O)NC(=C3)C#N" +FYO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1C(=CC(=O)NC1=O)c2[nH]nc(n2)C3=CC(=O)NC(=C3)C#N" +FYO SMILES "OpenEye OEToolkits" 1.7.0 "C1C(=CC(=O)NC1=O)c2[nH]nc(n2)C3=CC(=O)NC(=C3)C#N" +FYO InChI InChI 1.03 "InChI=1S/C13H8N6O3/c14-5-8-1-6(2-9(20)15-8)12-17-13(19-18-12)7-3-10(21)16-11(22)4-7/h1-3H,4H2,(H,15,20)(H,16,21,22)(H,17,18,19)" +FYO InChIKey InChI 1.03 YUNURAZDMHEFGV-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FYO acedrg 243 "dictionary generator" -FYO acedrg_database 11 "data source" -FYO rdkit 2017.03.2 "Chemoinformatics tool" -FYO refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FYO acedrg 326 "dictionary generator" +FYO acedrg_database 12 "data source" +FYO rdkit 2023.03.3 "Chemoinformatics tool" +FYO servalcat 0.4.120 'optimization tool' diff --git a/f/FYX.cif b/f/FYX.cif index b29cdac09..99e8e07d1 100644 --- a/f/FYX.cif +++ b/f/FYX.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,85 +7,119 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FYX FYX 4-(5-PYRIDIN-4-YL-1H-1,2,4-TRIAZOL-3-YL)PYRIDINE-2-CARBONITRILE NON-POLYMER 27 19 . -# +FYX FYX "4-(5-PYRIDIN-4-YL-1H-1,2,4-TRIAZOL-3-YL)PYRIDINE-2-CARBONITRILE" NON-POLYMER 27 19 . + data_comp_FYX -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FYX CPO C CR16 0 151.958 46.515 35.770 -FYX CPR C CR16 0 151.681 46.670 34.423 -FYX NPS N NRD6 0 152.297 47.556 33.636 -FYX CPT C CR16 0 153.228 48.320 34.214 -FYX CPQ C CR16 0 153.571 48.235 35.551 -FYX CPP C CR6 0 152.927 47.311 36.364 -FYX CPM C CR5 0 153.257 47.183 37.794 -FYX NPJ N NRD5 0 152.698 46.287 38.632 -FYX NPN N NR5 0 154.138 47.920 38.464 -FYX NPL N NRD5 0 154.166 47.504 39.774 -FYX CPK C CR5 0 153.287 46.522 39.835 -FYX CPH C CR6 0 152.969 45.759 41.058 -FYX CPG C CR16 0 151.993 44.760 41.042 -FYX CPI C CR16 0 153.629 46.010 42.262 -FYX CPF C CR16 0 153.298 45.272 43.383 -FYX NPE N NRD6 0 152.359 44.310 43.369 -FYX CPD C CR6 0 151.715 44.059 42.209 -FYX CPB C CSP 0 150.711 43.015 42.237 -FYX NPC N NSP 0 149.913 42.190 42.298 -FYX HPO H H 0 151.495 45.879 36.271 -FYX HPR H H 0 151.018 46.119 34.036 -FYX HPT H H 0 153.678 48.954 33.677 -FYX HPQ H H 0 154.230 48.794 35.901 -FYX HPN H H 0 154.653 48.585 38.167 -FYX HPG H H 0 151.527 44.565 40.243 -FYX HPI H H 0 154.285 46.667 42.313 -FYX HPF H H 0 153.752 45.449 44.197 +FYX CPO CPO C CR16 0 3.745 -0.232 -0.811 +FYX CPR CPR C CR16 0 4.920 0.492 -0.790 +FYX NPS NPS N N20 0 5.005 1.758 -0.389 +FYX CPT CPT C CR16 0 3.869 2.326 0.007 +FYX CPQ CPQ C CR16 0 2.649 1.682 0.020 +FYX CPP CPP C CR6 0 2.564 0.363 -0.398 +FYX CPM CPM C CR5 0 1.281 -0.360 -0.400 +FYX NPJ NPJ N N20 0 0.114 0.153 -0.016 +FYX NPN NPN N NH1 0 1.089 -1.628 -0.781 +FYX NPL NPL N N20 0 -0.216 -1.975 -0.655 +FYX CPK CPK C CR5 0 -0.776 -0.863 -0.186 +FYX CPH CPH C CR6 0 -2.219 -0.754 0.115 +FYX CPG CPG C CR16 0 -2.759 0.430 0.604 +FYX CPI CPI C CR16 0 -3.089 -1.818 -0.075 +FYX CPF CPF C CR16 0 -4.428 -1.668 0.221 +FYX NPE NPE N N20 0 -4.959 -0.531 0.692 +FYX CPD CPD C CR6 0 -4.120 0.501 0.878 +FYX CPB CPB C CSP 0 -4.710 1.726 1.389 +FYX NPC NPC N NSP 0 -5.174 2.690 1.791 +FYX HPO HPO H H 0 3.751 -1.120 -1.104 +FYX HPR HPR H H 0 5.712 0.064 -1.076 +FYX HPT HPT H H 0 3.901 3.224 0.297 +FYX HPQ HPQ H H 0 1.885 2.136 0.310 +FYX HPN HPN H H 0 1.675 -2.201 -1.078 +FYX HPG HPG H H 0 -2.202 1.179 0.747 +FYX HPI HPI H H 0 -2.773 -2.634 -0.401 +FYX HPF HPF H H 0 -5.007 -2.410 0.083 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FYX CPO C[6a](C[6a]C[5a]C[6a])(C[6a]N[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +FYX CPR C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +FYX NPS N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +FYX CPT C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +FYX CPQ C[6a](C[6a]C[5a]C[6a])(C[6a]N[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +FYX CPP C[6a](C[5a]N[5a]2)(C[6a]C[6a]H)2{1|C<3>,2|N<2>,3|H<1>} +FYX CPM C[5a](C[6a]C[6a]2)(N[5a]N[5a]H)(N[5a]C[5a]){2|H<1>,3|C<3>} +FYX NPJ N[5a](C[5a]C[6a]N[5a])2{1|H<1>,4|C<3>} +FYX NPN N[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H){3|C<3>} +FYX NPL N[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H){3|C<3>} +FYX CPK C[5a](C[6a]C[6a]2)(N[5a]C[5a])(N[5a]N[5a]){3|C<3>,3|H<1>} +FYX CPH C[6a](C[5a]N[5a]2)(C[6a]C[6a]H)2{1|C<2>,1|C<3>,1|H<1>,1|N<2>,1|N<3>} +FYX CPG C[6a](C[6a]C[5a]C[6a])(C[6a]N[6a]C)(H){1|C<3>,1|H<1>,2|N<2>} +FYX CPI C[6a](C[6a]C[5a]C[6a])(C[6a]N[6a]H)(H){1|C<3>,1|H<1>,2|N<2>} +FYX CPF C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<2>,2|C<3>} +FYX NPE N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +FYX CPD C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CN){1|H<1>,2|C<3>} +FYX CPB C(C[6a]C[6a]N[6a])(N) +FYX NPC N(CC[6a]) +FYX HPO H(C[6a]C[6a]2) +FYX HPR H(C[6a]C[6a]N[6a]) +FYX HPT H(C[6a]C[6a]N[6a]) +FYX HPQ H(C[6a]C[6a]2) +FYX HPN H(N[5a]C[5a]N[5a]) +FYX HPG H(C[6a]C[6a]2) +FYX HPI H(C[6a]C[6a]2) +FYX HPF H(C[6a]C[6a]N[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FYX CPO CPR DOUBLE y 1.380 0.0100 1.380 0.0100 -FYX CPO CPP SINGLE y 1.383 0.0100 1.383 0.0100 -FYX CPR NPS SINGLE y 1.332 0.0107 1.332 0.0107 -FYX NPS CPT DOUBLE y 1.332 0.0107 1.332 0.0107 -FYX CPT CPQ SINGLE y 1.380 0.0100 1.380 0.0100 -FYX CPQ CPP DOUBLE y 1.383 0.0100 1.383 0.0100 -FYX CPP CPM SINGLE n 1.470 0.0100 1.470 0.0100 -FYX CPM NPJ DOUBLE y 1.347 0.0100 1.347 0.0100 -FYX CPM NPN SINGLE y 1.328 0.0161 1.328 0.0161 -FYX NPJ CPK SINGLE y 1.359 0.0100 1.359 0.0100 -FYX NPN NPL SINGLE y 1.375 0.0137 1.375 0.0137 -FYX NPL CPK DOUBLE y 1.313 0.0200 1.313 0.0200 -FYX CPK CPH SINGLE n 1.471 0.0100 1.471 0.0100 -FYX CPH CPG DOUBLE y 1.391 0.0100 1.391 0.0100 -FYX CPH CPI SINGLE y 1.391 0.0100 1.391 0.0100 -FYX CPG CPD SINGLE y 1.386 0.0100 1.386 0.0100 -FYX CPI CPF DOUBLE y 1.379 0.0100 1.379 0.0100 -FYX CPF NPE SINGLE y 1.341 0.0102 1.341 0.0102 -FYX NPE CPD DOUBLE y 1.339 0.0168 1.339 0.0168 -FYX CPD CPB SINGLE n 1.449 0.0100 1.449 0.0100 -FYX CPB NPC TRIPLE n 1.149 0.0200 1.149 0.0200 -FYX CPO HPO SINGLE n 1.082 0.0130 0.933 0.0100 -FYX CPR HPR SINGLE n 1.082 0.0130 0.945 0.0200 -FYX CPT HPT SINGLE n 1.082 0.0130 0.945 0.0200 -FYX CPQ HPQ SINGLE n 1.082 0.0130 0.933 0.0100 -FYX NPN HPN SINGLE n 1.016 0.0100 0.893 0.0200 -FYX CPG HPG SINGLE n 1.082 0.0130 0.946 0.0152 -FYX CPI HPI SINGLE n 1.082 0.0130 0.930 0.0100 -FYX CPF HPF SINGLE n 1.082 0.0130 0.949 0.0100 +FYX CPO CPR DOUBLE y 1.380 0.0100 1.380 0.0100 +FYX CPO CPP SINGLE y 1.383 0.0100 1.383 0.0100 +FYX CPR NPS SINGLE y 1.332 0.0124 1.332 0.0124 +FYX NPS CPT DOUBLE y 1.332 0.0124 1.332 0.0124 +FYX CPT CPQ SINGLE y 1.380 0.0100 1.380 0.0100 +FYX CPQ CPP DOUBLE y 1.383 0.0100 1.383 0.0100 +FYX CPP CPM SINGLE n 1.465 0.0100 1.465 0.0100 +FYX CPM NPJ DOUBLE y 1.329 0.0110 1.329 0.0110 +FYX CPM NPN SINGLE y 1.335 0.0100 1.335 0.0100 +FYX NPJ CPK SINGLE y 1.360 0.0100 1.360 0.0100 +FYX NPN NPL SINGLE y 1.356 0.0100 1.356 0.0100 +FYX NPL CPK DOUBLE y 1.330 0.0100 1.330 0.0100 +FYX CPK CPH SINGLE n 1.471 0.0100 1.471 0.0100 +FYX CPH CPG DOUBLE y 1.389 0.0100 1.389 0.0100 +FYX CPH CPI SINGLE y 1.386 0.0100 1.386 0.0100 +FYX CPG CPD SINGLE y 1.391 0.0111 1.391 0.0111 +FYX CPI CPF DOUBLE y 1.379 0.0100 1.379 0.0100 +FYX CPF NPE SINGLE y 1.339 0.0100 1.339 0.0100 +FYX NPE CPD DOUBLE y 1.342 0.0100 1.342 0.0100 +FYX CPD CPB SINGLE n 1.452 0.0100 1.452 0.0100 +FYX CPB NPC TRIPLE n 1.143 0.0100 1.143 0.0100 +FYX CPO HPO SINGLE n 1.085 0.0150 0.935 0.0133 +FYX CPR HPR SINGLE n 1.085 0.0150 0.944 0.0200 +FYX CPT HPT SINGLE n 1.085 0.0150 0.944 0.0200 +FYX CPQ HPQ SINGLE n 1.085 0.0150 0.935 0.0133 +FYX NPN HPN SINGLE n 1.013 0.0120 0.872 0.0200 +FYX CPG HPG SINGLE n 1.085 0.0150 0.945 0.0181 +FYX CPI HPI SINGLE n 1.085 0.0150 0.934 0.0100 +FYX CPF HPF SINGLE n 1.085 0.0150 0.952 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -94,50 +127,51 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FYX CPR CPO CPP 119.358 1.50 -FYX CPR CPO HPO 120.314 1.50 -FYX CPP CPO HPO 120.328 1.50 -FYX CPO CPR NPS 123.784 1.50 -FYX CPO CPR HPR 118.224 1.50 -FYX NPS CPR HPR 117.992 1.50 -FYX CPR NPS CPT 116.324 1.50 -FYX NPS CPT CPQ 123.784 1.50 -FYX NPS CPT HPT 117.992 1.50 -FYX CPQ CPT HPT 118.224 1.50 -FYX CPT CPQ CPP 119.358 1.50 -FYX CPT CPQ HPQ 120.314 1.50 -FYX CPP CPQ HPQ 120.328 1.50 -FYX CPO CPP CPQ 117.393 1.50 -FYX CPO CPP CPM 121.304 1.50 -FYX CPQ CPP CPM 121.304 1.50 -FYX CPP CPM NPJ 124.565 1.55 -FYX CPP CPM NPN 125.386 2.08 -FYX NPJ CPM NPN 110.049 1.50 -FYX CPM NPJ CPK 104.420 1.50 -FYX CPM NPN NPL 108.907 2.34 -FYX CPM NPN HPN 128.061 3.00 -FYX NPL NPN HPN 123.032 3.00 -FYX NPN NPL CPK 104.139 1.50 -FYX NPJ CPK NPL 112.485 1.50 -FYX NPJ CPK CPH 122.726 2.54 -FYX NPL CPK CPH 124.789 2.57 -FYX CPK CPH CPG 120.202 1.50 -FYX CPK CPH CPI 121.115 1.50 -FYX CPG CPH CPI 118.683 1.50 -FYX CPH CPG CPD 119.381 1.50 -FYX CPH CPG HPG 119.826 1.50 -FYX CPD CPG HPG 120.793 1.50 -FYX CPH CPI CPF 119.427 1.50 -FYX CPH CPI HPI 120.293 1.50 -FYX CPF CPI HPI 120.280 1.50 -FYX CPI CPF NPE 122.607 1.50 -FYX CPI CPF HPF 118.833 1.50 -FYX NPE CPF HPF 118.560 1.50 -FYX CPF NPE CPD 117.858 1.50 -FYX CPG CPD NPE 122.045 1.50 -FYX CPG CPD CPB 121.278 1.50 -FYX NPE CPD CPB 116.677 1.50 -FYX CPD CPB NPC 177.968 1.50 +FYX CPR CPO CPP 119.353 1.50 +FYX CPR CPO HPO 120.294 1.50 +FYX CPP CPO HPO 120.353 1.50 +FYX CPO CPR NPS 123.791 1.50 +FYX CPO CPR HPR 118.182 1.50 +FYX NPS CPR HPR 118.028 1.50 +FYX CPR NPS CPT 116.478 2.24 +FYX NPS CPT CPQ 123.791 1.50 +FYX NPS CPT HPT 118.028 1.50 +FYX CPQ CPT HPT 118.182 1.50 +FYX CPT CPQ CPP 119.353 1.50 +FYX CPT CPQ HPQ 120.294 1.50 +FYX CPP CPQ HPQ 120.353 1.50 +FYX CPO CPP CPQ 117.234 1.50 +FYX CPO CPP CPM 121.383 1.50 +FYX CPQ CPP CPM 121.383 1.50 +FYX CPP CPM NPJ 125.321 2.28 +FYX CPP CPM NPN 125.290 1.50 +FYX NPJ CPM NPN 109.389 1.50 +FYX CPM NPJ CPK 103.656 1.50 +FYX CPM NPN NPL 110.346 1.50 +FYX CPM NPN HPN 127.369 3.00 +FYX NPL NPN HPN 122.285 3.00 +FYX NPN NPL CPK 102.579 1.50 +FYX NPJ CPK NPL 114.031 1.50 +FYX NPJ CPK CPH 123.419 1.50 +FYX NPL CPK CPH 122.550 1.50 +FYX CPK CPH CPG 119.997 1.50 +FYX CPK CPH CPI 120.933 1.50 +FYX CPG CPH CPI 119.070 1.50 +FYX CPH CPG CPD 119.872 1.50 +FYX CPH CPG HPG 119.555 1.50 +FYX CPD CPG HPG 120.573 1.50 +FYX CPH CPI CPF 119.878 1.50 +FYX CPH CPI HPI 120.090 1.50 +FYX CPF CPI HPI 120.032 1.50 +FYX CPI CPF NPE 122.962 1.50 +FYX CPI CPF HPF 118.651 1.50 +FYX NPE CPF HPF 118.386 1.50 +FYX CPF NPE CPD 115.652 1.50 +FYX CPG CPD NPE 122.566 1.50 +FYX CPG CPD CPB 120.881 1.50 +FYX NPE CPD CPB 116.553 1.50 +FYX CPD CPB NPC 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -148,80 +182,105 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FYX const_25 CPP CPO CPR NPS 0.000 10.0 2 -FYX const_41 CPR CPO CPP CPQ 0.000 10.0 2 -FYX sp2_sp2_5 CPG CPH CPK NPJ 180.000 5.0 2 -FYX const_sp2_sp2_2 CPD CPG CPH CPK 180.000 5.0 2 -FYX const_51 CPK CPH CPI CPF 180.000 10.0 2 -FYX const_sp2_sp2_7 CPB CPD CPG CPH 180.000 5.0 2 -FYX const_13 NPE CPF CPI CPH 0.000 10.0 2 -FYX const_11 CPI CPF NPE CPD 0.000 10.0 2 -FYX const_10 CPB CPD NPE CPF 180.000 10.0 2 -FYX other_tor_1 NPC CPB CPD CPG 90.000 10.0 1 -FYX const_29 CPO CPR NPS CPT 0.000 10.0 2 -FYX const_31 CPQ CPT NPS CPR 0.000 10.0 2 -FYX const_33 CPP CPQ CPT NPS 0.000 10.0 2 -FYX const_37 CPO CPP CPQ CPT 0.000 10.0 2 -FYX sp2_sp2_3 NPJ CPM CPP CPO 0.000 5.0 2 -FYX const_18 CPP CPM NPJ CPK 180.000 10.0 2 -FYX const_47 CPP CPM NPN NPL 180.000 10.0 2 -FYX const_19 NPL CPK NPJ CPM 0.000 10.0 2 -FYX const_23 CPK NPL NPN CPM 0.000 10.0 2 -FYX const_21 NPJ CPK NPL NPN 0.000 10.0 2 +FYX const_0 CPP CPO CPR NPS 0.000 0.0 1 +FYX const_1 CPR CPO CPP CPQ 0.000 0.0 1 +FYX sp2_sp2_1 CPG CPH CPK NPJ 180.000 5.0 2 +FYX const_2 CPD CPG CPH CPK 180.000 0.0 1 +FYX const_3 CPK CPH CPI CPF 180.000 0.0 1 +FYX const_4 CPB CPD CPG CPH 180.000 0.0 1 +FYX const_5 NPE CPF CPI CPH 0.000 0.0 1 +FYX const_6 CPI CPF NPE CPD 0.000 0.0 1 +FYX const_7 CPB CPD NPE CPF 180.000 0.0 1 +FYX const_8 CPO CPR NPS CPT 0.000 0.0 1 +FYX const_9 CPQ CPT NPS CPR 0.000 0.0 1 +FYX const_10 CPP CPQ CPT NPS 0.000 0.0 1 +FYX const_11 CPO CPP CPQ CPT 0.000 0.0 1 +FYX sp2_sp2_2 NPJ CPM CPP CPO 0.000 5.0 2 +FYX const_12 CPP CPM NPJ CPK 180.000 0.0 1 +FYX const_13 CPP CPM NPN NPL 180.000 0.0 1 +FYX const_14 NPL CPK NPJ CPM 0.000 0.0 1 +FYX const_15 CPK NPL NPN CPM 0.000 0.0 1 +FYX const_16 NPJ CPK NPL NPN 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FYX plan-1 CPM 0.020 -FYX plan-1 CPO 0.020 -FYX plan-1 CPP 0.020 -FYX plan-1 CPQ 0.020 -FYX plan-1 CPR 0.020 -FYX plan-1 CPT 0.020 -FYX plan-1 HPO 0.020 -FYX plan-1 HPQ 0.020 -FYX plan-1 HPR 0.020 -FYX plan-1 HPT 0.020 -FYX plan-1 NPS 0.020 -FYX plan-2 CPH 0.020 -FYX plan-2 CPK 0.020 -FYX plan-2 CPM 0.020 -FYX plan-2 CPP 0.020 -FYX plan-2 HPN 0.020 -FYX plan-2 NPJ 0.020 -FYX plan-2 NPL 0.020 -FYX plan-2 NPN 0.020 -FYX plan-3 CPB 0.020 -FYX plan-3 CPD 0.020 -FYX plan-3 CPF 0.020 -FYX plan-3 CPG 0.020 -FYX plan-3 CPH 0.020 -FYX plan-3 CPI 0.020 -FYX plan-3 CPK 0.020 -FYX plan-3 HPF 0.020 -FYX plan-3 HPG 0.020 -FYX plan-3 HPI 0.020 -FYX plan-3 NPE 0.020 +FYX plan-1 CPM 0.020 +FYX plan-1 CPO 0.020 +FYX plan-1 CPP 0.020 +FYX plan-1 CPQ 0.020 +FYX plan-1 CPR 0.020 +FYX plan-1 CPT 0.020 +FYX plan-1 HPO 0.020 +FYX plan-1 HPQ 0.020 +FYX plan-1 HPR 0.020 +FYX plan-1 HPT 0.020 +FYX plan-1 NPS 0.020 +FYX plan-2 CPH 0.020 +FYX plan-2 CPK 0.020 +FYX plan-2 CPM 0.020 +FYX plan-2 CPP 0.020 +FYX plan-2 HPN 0.020 +FYX plan-2 NPJ 0.020 +FYX plan-2 NPL 0.020 +FYX plan-2 NPN 0.020 +FYX plan-3 CPB 0.020 +FYX plan-3 CPD 0.020 +FYX plan-3 CPF 0.020 +FYX plan-3 CPG 0.020 +FYX plan-3 CPH 0.020 +FYX plan-3 CPI 0.020 +FYX plan-3 CPK 0.020 +FYX plan-3 HPF 0.020 +FYX plan-3 HPG 0.020 +FYX plan-3 HPI 0.020 +FYX plan-3 NPE 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FYX ring-1 CPO YES +FYX ring-1 CPR YES +FYX ring-1 NPS YES +FYX ring-1 CPT YES +FYX ring-1 CPQ YES +FYX ring-1 CPP YES +FYX ring-2 CPM YES +FYX ring-2 NPJ YES +FYX ring-2 NPN YES +FYX ring-2 NPL YES +FYX ring-2 CPK YES +FYX ring-3 CPH YES +FYX ring-3 CPG YES +FYX ring-3 CPI YES +FYX ring-3 CPF YES +FYX ring-3 NPE YES +FYX ring-3 CPD YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -FYX SMILES ACDLabs 10.04 N#Cc3nccc(c2nc(c1ccncc1)nn2)c3 -FYX SMILES_CANONICAL CACTVS 3.341 N#Cc1cc(ccn1)c2n[nH]c(n2)c3ccncc3 -FYX SMILES CACTVS 3.341 N#Cc1cc(ccn1)c2n[nH]c(n2)c3ccncc3 -FYX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cnccc1c2[nH]nc(n2)c3ccnc(c3)C#N -FYX SMILES "OpenEye OEToolkits" 1.5.0 c1cnccc1c2[nH]nc(n2)c3ccnc(c3)C#N -FYX InChI InChI 1.03 InChI=1S/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19) -FYX InChIKey InChI 1.03 UBVZQGOVTLIHLH-UHFFFAOYSA-N +FYX SMILES ACDLabs 10.04 "N#Cc3nccc(c2nc(c1ccncc1)nn2)c3" +FYX SMILES_CANONICAL CACTVS 3.341 "N#Cc1cc(ccn1)c2n[nH]c(n2)c3ccncc3" +FYX SMILES CACTVS 3.341 "N#Cc1cc(ccn1)c2n[nH]c(n2)c3ccncc3" +FYX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cnccc1c2[nH]nc(n2)c3ccnc(c3)C#N" +FYX SMILES "OpenEye OEToolkits" 1.5.0 "c1cnccc1c2[nH]nc(n2)c3ccnc(c3)C#N" +FYX InChI InChI 1.03 "InChI=1S/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19)" +FYX InChIKey InChI 1.03 UBVZQGOVTLIHLH-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FYX acedrg 243 "dictionary generator" -FYX acedrg_database 11 "data source" -FYX rdkit 2017.03.2 "Chemoinformatics tool" -FYX refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FYX acedrg 326 "dictionary generator" +FYX acedrg_database 12 "data source" +FYX rdkit 2023.03.3 "Chemoinformatics tool" +FYX servalcat 0.4.120 'optimization tool' diff --git a/f/FYZ.cif b/f/FYZ.cif index 263d3ae4b..8e5e04b2c 100644 --- a/f/FYZ.cif +++ b/f/FYZ.cif @@ -7,129 +7,184 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FYZ FYZ (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-(4-phenylphenyl)prop-2-ynoxy]oxane-3,4,5-triol NON-POLYMER 49 27 . +FYZ FYZ "(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-(4-phenylphenyl)prop-2-ynoxy]oxane-3,4,5-triol" NON-POLYMER 49 27 . data_comp_FYZ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FYZ O2 O OH1 0 6.511 -26.955 44.926 -FYZ C2 C CH1 0 6.759 -27.155 46.317 -FYZ C3 C CH1 0 8.079 -26.519 46.752 -FYZ O3 O OH1 0 9.130 -26.952 45.889 -FYZ C4 C CH1 0 7.988 -24.999 46.744 -FYZ O4 O OH1 0 9.190 -24.436 47.268 -FYZ C5 C CH1 0 6.796 -24.536 47.587 -FYZ O5 O O2 0 5.579 -25.186 47.126 -FYZ C6 C CH2 0 6.550 -23.045 47.506 -FYZ O6 O OH1 0 6.223 -22.632 46.179 -FYZ C1 C CH1 0 5.598 -26.609 47.144 -FYZ O1 O O2 0 5.728 -27.062 48.470 -FYZ C7 C CH2 0 4.550 -26.989 49.261 -FYZ C8 C CSP 0 4.836 -27.387 50.641 -FYZ C9 C CSP 0 5.060 -27.705 51.768 -FYZ C10 C CR6 0 5.307 -28.015 53.152 -FYZ C11 C CR16 0 4.267 -28.432 53.990 -FYZ C12 C CR16 0 4.509 -28.729 55.321 -FYZ C13 C CR6 0 5.790 -28.622 55.866 -FYZ C14 C CR16 0 6.824 -28.205 55.026 -FYZ C15 C CR16 0 6.592 -27.906 53.694 -FYZ C16 C CR6 0 6.044 -28.941 57.295 -FYZ C21 C CR16 0 5.599 -30.140 57.855 -FYZ C20 C CR16 0 5.837 -30.437 59.191 -FYZ C19 C CR16 0 6.523 -29.543 59.989 -FYZ C18 C CR16 0 6.971 -28.352 59.455 -FYZ C17 C CR16 0 6.734 -28.051 58.120 -FYZ H2 H H 0 6.287 -26.156 44.785 -FYZ HA H H 0 6.820 -28.127 46.480 -FYZ H3 H H 0 8.285 -26.817 47.675 -FYZ HB H H 0 9.867 -26.718 46.219 -FYZ H4 H H 0 7.867 -24.693 45.815 -FYZ HC H H 0 9.310 -24.688 48.062 -FYZ H5 H H 0 6.960 -24.781 48.530 -FYZ H61C H H 0 7.351 -22.566 47.804 -FYZ H62C H H 0 5.813 -22.807 48.107 -FYZ H6 H H 0 5.485 -22.979 45.948 -FYZ H1 H H 0 4.764 -26.938 46.768 -FYZ H71C H H 0 3.865 -27.586 48.880 -FYZ H72C H H 0 4.203 -26.068 49.249 -FYZ H11 H H 0 3.394 -28.512 53.647 -FYZ H12 H H 0 3.790 -29.010 55.872 -FYZ H14 H H 0 7.703 -28.124 55.374 -FYZ H15 H H 0 7.307 -27.627 53.149 -FYZ H21 H H 0 5.129 -30.758 57.316 -FYZ H20 H H 0 5.530 -31.251 59.553 -FYZ H19 H H 0 6.684 -29.745 60.897 -FYZ H18 H H 0 7.439 -27.739 59.998 -FYZ H17 H H 0 7.045 -27.233 57.763 +FYZ O2 O2 O OH1 0 6.607 -27.050 44.888 +FYZ C2 C2 C CH1 0 6.826 -27.183 46.293 +FYZ C3 C3 C CH1 0 8.128 -26.479 46.704 +FYZ O3 O3 O OH1 0 9.156 -26.888 45.797 +FYZ C4 C4 C CH1 0 8.018 -24.949 46.753 +FYZ O4 O4 O OH1 0 9.249 -24.484 47.311 +FYZ C5 C5 C CH1 0 6.785 -24.505 47.558 +FYZ O5 O5 O O2 0 5.603 -25.198 47.084 +FYZ C6 C6 C CH2 0 6.450 -23.029 47.478 +FYZ O6 O6 O OH1 0 6.148 -22.598 46.154 +FYZ C1 C1 C CH1 0 5.619 -26.645 47.081 +FYZ O1 O1 O O2 0 5.642 -27.166 48.389 +FYZ C7 C7 C CH2 0 4.484 -27.121 49.221 +FYZ C8 C8 C CSP 0 4.781 -27.517 50.599 +FYZ C9 C9 C CSP 0 5.006 -27.798 51.738 +FYZ C10 C10 C CR6 0 5.264 -28.092 53.130 +FYZ C11 C11 C CR16 0 4.467 -28.981 53.836 +FYZ C12 C12 C CR16 0 4.714 -29.254 55.167 +FYZ C13 C13 C CR6 0 5.770 -28.656 55.874 +FYZ C14 C14 C CR16 0 6.558 -27.758 55.135 +FYZ C15 C15 C CR16 0 6.313 -27.483 53.804 +FYZ C16 C16 C CR6 0 6.040 -28.955 57.333 +FYZ C21 C21 C CR16 0 5.253 -29.850 58.072 +FYZ C20 C20 C CR16 0 5.504 -30.120 59.408 +FYZ C19 C19 C CR16 0 6.543 -29.513 60.056 +FYZ C18 C18 C CR16 0 7.338 -28.632 59.373 +FYZ C17 C17 C CR16 0 7.094 -28.355 58.037 +FYZ H2 H2 H H 0 5.955 -27.517 44.627 +FYZ HA HA H H 0 6.921 -28.142 46.497 +FYZ H3 H3 H H 0 8.377 -26.799 47.611 +FYZ HB HB H H 0 9.913 -26.614 46.046 +FYZ H4 H4 H H 0 7.945 -24.605 45.822 +FYZ HC HC H H 0 9.332 -23.648 47.268 +FYZ H5 H5 H H 0 6.937 -24.739 48.516 +FYZ H61C H61C H H 0 7.213 -22.502 47.821 +FYZ H62C H62C H H 0 5.671 -22.846 48.056 +FYZ H6 H6 H H 0 5.966 -21.772 46.161 +FYZ H1 H1 H H 0 4.815 -26.946 46.630 +FYZ H71C H71C H H 0 3.796 -27.717 48.853 +FYZ H72C H72C H H 0 4.123 -26.207 49.227 +FYZ H11 H11 H H 0 3.746 -29.407 53.402 +FYZ H12 H12 H H 0 4.145 -29.868 55.604 +FYZ H14 H14 H H 0 7.284 -27.320 55.548 +FYZ H15 H15 H H 0 6.868 -26.873 53.347 +FYZ H21 H21 H H 0 4.529 -30.287 57.661 +FYZ H20 H20 H H 0 4.953 -30.728 59.873 +FYZ H19 H19 H H 0 6.711 -29.700 60.966 +FYZ H18 H18 H H 0 8.056 -28.209 59.814 +FYZ H17 H17 H H 0 7.661 -27.745 57.602 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FYZ O2 O(C[6]C[6]2H)(H) +FYZ C2 C[6](C[6]C[6]HO)(C[6]O[6]HO)(OH)(H){1|C<4>,1|H<1>,1|O<2>} +FYZ C3 C[6](C[6]C[6]HO)2(OH)(H){1|C<4>,2|H<1>,2|O<2>} +FYZ O3 O(C[6]C[6]2H)(H) +FYZ C4 C[6](C[6]C[6]HO)(C[6]O[6]CH)(OH)(H){1|C<4>,1|H<1>,1|O<2>} +FYZ O4 O(C[6]C[6]2H)(H) +FYZ C5 C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>} +FYZ O5 O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>} +FYZ C6 C(C[6]C[6]O[6]H)(OH)(H)2 +FYZ O6 O(CC[6]HH)(H) +FYZ C1 C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>} +FYZ O1 O(C[6]C[6]O[6]H)(CCHH) +FYZ C7 C(OC[6])(CC)(H)2 +FYZ C8 C(CC[6a])(CHHO) +FYZ C9 C(C[6a]C[6a]2)(CC) +FYZ C10 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +FYZ C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +FYZ C12 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +FYZ C13 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +FYZ C14 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +FYZ C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +FYZ C16 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +FYZ C21 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +FYZ C20 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +FYZ C19 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +FYZ C18 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +FYZ C17 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +FYZ H2 H(OC[6]) +FYZ HA H(C[6]C[6]2O) +FYZ H3 H(C[6]C[6]2O) +FYZ HB H(OC[6]) +FYZ H4 H(C[6]C[6]2O) +FYZ HC H(OC[6]) +FYZ H5 H(C[6]C[6]O[6]C) +FYZ H61C H(CC[6]HO) +FYZ H62C H(CC[6]HO) +FYZ H6 H(OC) +FYZ H1 H(C[6]C[6]O[6]O) +FYZ H71C H(CCHO) +FYZ H72C H(CCHO) +FYZ H11 H(C[6a]C[6a]2) +FYZ H12 H(C[6a]C[6a]2) +FYZ H14 H(C[6a]C[6a]2) +FYZ H15 H(C[6a]C[6a]2) +FYZ H21 H(C[6a]C[6a]2) +FYZ H20 H(C[6a]C[6a]2) +FYZ H19 H(C[6a]C[6a]2) +FYZ H18 H(C[6a]C[6a]2) +FYZ H17 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FYZ O2 C2 SINGLE n 1.425 0.0112 1.425 0.0112 -FYZ C2 C3 SINGLE n 1.519 0.0200 1.519 0.0200 -FYZ C2 C1 SINGLE n 1.523 0.0106 1.523 0.0106 -FYZ C3 O3 SINGLE n 1.427 0.0138 1.427 0.0138 -FYZ C3 C4 SINGLE n 1.520 0.0158 1.520 0.0158 -FYZ C4 O4 SINGLE n 1.425 0.0176 1.425 0.0176 -FYZ C4 C5 SINGLE n 1.524 0.0200 1.524 0.0200 -FYZ C5 O5 SINGLE n 1.440 0.0195 1.440 0.0195 -FYZ C5 C6 SINGLE n 1.511 0.0142 1.511 0.0142 -FYZ O5 C1 SINGLE n 1.415 0.0124 1.415 0.0124 -FYZ C6 O6 SINGLE n 1.426 0.0200 1.426 0.0200 -FYZ C1 O1 SINGLE n 1.403 0.0143 1.403 0.0143 -FYZ O1 C7 SINGLE n 1.420 0.0100 1.420 0.0100 -FYZ C7 C8 SINGLE n 1.464 0.0100 1.464 0.0100 -FYZ C8 C9 TRIPLE n 1.192 0.0100 1.192 0.0100 -FYZ C9 C10 SINGLE n 1.440 0.0134 1.440 0.0134 -FYZ C10 C11 DOUBLE y 1.396 0.0100 1.396 0.0100 -FYZ C10 C15 SINGLE y 1.396 0.0100 1.396 0.0100 -FYZ C11 C12 SINGLE y 1.381 0.0100 1.381 0.0100 -FYZ C12 C13 DOUBLE y 1.393 0.0100 1.393 0.0100 -FYZ C13 C14 SINGLE y 1.393 0.0100 1.393 0.0100 -FYZ C13 C16 SINGLE n 1.486 0.0100 1.486 0.0100 -FYZ C14 C15 DOUBLE y 1.381 0.0100 1.381 0.0100 -FYZ C16 C21 DOUBLE y 1.392 0.0100 1.392 0.0100 -FYZ C16 C17 SINGLE y 1.392 0.0100 1.392 0.0100 -FYZ C21 C20 SINGLE y 1.386 0.0100 1.386 0.0100 -FYZ C20 C19 DOUBLE y 1.376 0.0124 1.376 0.0124 -FYZ C19 C18 SINGLE y 1.376 0.0114 1.376 0.0114 -FYZ C18 C17 DOUBLE y 1.386 0.0100 1.386 0.0100 -FYZ O2 H2 SINGLE n 0.970 0.0120 0.841 0.0200 -FYZ C2 HA SINGLE n 1.089 0.0100 0.987 0.0140 -FYZ C3 H3 SINGLE n 1.089 0.0100 0.991 0.0121 -FYZ O3 HB SINGLE n 0.970 0.0120 0.841 0.0200 -FYZ C4 H4 SINGLE n 1.089 0.0100 0.986 0.0131 -FYZ O4 HC SINGLE n 0.970 0.0120 0.841 0.0200 -FYZ C5 H5 SINGLE n 1.089 0.0100 0.988 0.0182 -FYZ C6 H61C SINGLE n 1.089 0.0100 0.980 0.0184 -FYZ C6 H62C SINGLE n 1.089 0.0100 0.980 0.0184 -FYZ O6 H6 SINGLE n 0.970 0.0120 0.848 0.0200 -FYZ C1 H1 SINGLE n 1.089 0.0100 0.971 0.0193 -FYZ C7 H71C SINGLE n 1.089 0.0100 0.985 0.0100 -FYZ C7 H72C SINGLE n 1.089 0.0100 0.985 0.0100 -FYZ C11 H11 SINGLE n 1.082 0.0130 0.941 0.0168 -FYZ C12 H12 SINGLE n 1.082 0.0130 0.949 0.0126 -FYZ C14 H14 SINGLE n 1.082 0.0130 0.949 0.0126 -FYZ C15 H15 SINGLE n 1.082 0.0130 0.941 0.0168 -FYZ C21 H21 SINGLE n 1.082 0.0130 0.945 0.0170 -FYZ C20 H20 SINGLE n 1.082 0.0130 0.943 0.0180 -FYZ C19 H19 SINGLE n 1.082 0.0130 0.944 0.0161 -FYZ C18 H18 SINGLE n 1.082 0.0130 0.943 0.0180 -FYZ C17 H17 SINGLE n 1.082 0.0130 0.945 0.0170 +FYZ O2 C2 SINGLE n 1.424 0.0100 1.424 0.0100 +FYZ C2 C3 SINGLE n 1.520 0.0139 1.520 0.0139 +FYZ C2 C1 SINGLE n 1.529 0.0100 1.529 0.0100 +FYZ C3 O3 SINGLE n 1.427 0.0105 1.427 0.0105 +FYZ C3 C4 SINGLE n 1.519 0.0145 1.519 0.0145 +FYZ C4 O4 SINGLE n 1.426 0.0100 1.426 0.0100 +FYZ C4 C5 SINGLE n 1.527 0.0100 1.527 0.0100 +FYZ C5 O5 SINGLE n 1.437 0.0120 1.437 0.0120 +FYZ C5 C6 SINGLE n 1.512 0.0104 1.512 0.0104 +FYZ O5 C1 SINGLE n 1.425 0.0144 1.425 0.0144 +FYZ C6 O6 SINGLE n 1.422 0.0156 1.422 0.0156 +FYZ C1 O1 SINGLE n 1.399 0.0109 1.399 0.0109 +FYZ O1 C7 SINGLE n 1.421 0.0111 1.421 0.0111 +FYZ C7 C8 SINGLE n 1.464 0.0100 1.464 0.0100 +FYZ C8 C9 TRIPLE n 1.194 0.0100 1.194 0.0100 +FYZ C9 C10 SINGLE n 1.446 0.0100 1.446 0.0100 +FYZ C10 C11 DOUBLE y 1.393 0.0121 1.393 0.0121 +FYZ C10 C15 SINGLE y 1.393 0.0121 1.393 0.0121 +FYZ C11 C12 SINGLE y 1.381 0.0100 1.381 0.0100 +FYZ C12 C13 DOUBLE y 1.394 0.0100 1.394 0.0100 +FYZ C13 C14 SINGLE y 1.394 0.0100 1.394 0.0100 +FYZ C13 C16 SINGLE n 1.486 0.0108 1.486 0.0108 +FYZ C14 C15 DOUBLE y 1.381 0.0100 1.381 0.0100 +FYZ C16 C21 DOUBLE y 1.392 0.0101 1.392 0.0101 +FYZ C16 C17 SINGLE y 1.392 0.0101 1.392 0.0101 +FYZ C21 C20 SINGLE y 1.386 0.0100 1.386 0.0100 +FYZ C20 C19 DOUBLE y 1.376 0.0151 1.376 0.0151 +FYZ C19 C18 SINGLE y 1.376 0.0130 1.376 0.0130 +FYZ C18 C17 DOUBLE y 1.386 0.0100 1.386 0.0100 +FYZ O2 H2 SINGLE n 0.972 0.0180 0.840 0.0200 +FYZ C2 HA SINGLE n 1.092 0.0100 0.985 0.0159 +FYZ C3 H3 SINGLE n 1.092 0.0100 0.992 0.0200 +FYZ O3 HB SINGLE n 0.972 0.0180 0.840 0.0200 +FYZ C4 H4 SINGLE n 1.092 0.0100 0.995 0.0100 +FYZ O4 HC SINGLE n 0.972 0.0180 0.840 0.0200 +FYZ C5 H5 SINGLE n 1.092 0.0100 0.997 0.0100 +FYZ C6 H61C SINGLE n 1.092 0.0100 0.988 0.0153 +FYZ C6 H62C SINGLE n 1.092 0.0100 0.988 0.0153 +FYZ O6 H6 SINGLE n 0.972 0.0180 0.846 0.0200 +FYZ C1 H1 SINGLE n 1.092 0.0100 0.968 0.0200 +FYZ C7 H71C SINGLE n 1.092 0.0100 0.980 0.0185 +FYZ C7 H72C SINGLE n 1.092 0.0100 0.980 0.0185 +FYZ C11 H11 SINGLE n 1.085 0.0150 0.943 0.0163 +FYZ C12 H12 SINGLE n 1.085 0.0150 0.948 0.0146 +FYZ C14 H14 SINGLE n 1.085 0.0150 0.948 0.0146 +FYZ C15 H15 SINGLE n 1.085 0.0150 0.943 0.0163 +FYZ C21 H21 SINGLE n 1.085 0.0150 0.945 0.0176 +FYZ C20 H20 SINGLE n 1.085 0.0150 0.943 0.0175 +FYZ C19 H19 SINGLE n 1.085 0.0150 0.944 0.0170 +FYZ C18 H18 SINGLE n 1.085 0.0150 0.943 0.0175 +FYZ C17 H17 SINGLE n 1.085 0.0150 0.945 0.0176 loop_ _chem_comp_angle.comp_id @@ -138,92 +193,92 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FYZ C2 O2 H2 109.126 2.06 -FYZ O2 C2 C3 111.053 2.62 -FYZ O2 C2 C1 110.083 1.70 -FYZ O2 C2 HA 108.551 1.50 -FYZ C3 C2 C1 110.084 1.50 -FYZ C3 C2 HA 108.505 1.50 -FYZ C1 C2 HA 108.545 1.50 -FYZ C2 C3 O3 109.587 2.09 -FYZ C2 C3 C4 110.687 1.67 -FYZ C2 C3 H3 108.712 1.50 -FYZ O3 C3 C4 110.243 1.88 -FYZ O3 C3 H3 108.767 1.50 -FYZ C4 C3 H3 108.653 1.50 -FYZ C3 O3 HB 108.895 2.41 -FYZ C3 C4 O4 110.101 1.97 -FYZ C3 C4 C5 110.272 1.76 -FYZ C3 C4 H4 109.032 1.50 -FYZ O4 C4 C5 109.072 2.07 -FYZ O4 C4 H4 109.194 1.50 -FYZ C5 C4 H4 109.223 1.50 -FYZ C4 O4 HC 109.564 3.00 -FYZ C4 C5 O5 109.140 1.86 -FYZ C4 C5 C6 112.996 1.59 -FYZ C4 C5 H5 108.960 1.50 -FYZ O5 C5 C6 106.879 1.50 -FYZ O5 C5 H5 109.134 1.50 -FYZ C6 C5 H5 109.269 1.50 -FYZ C5 O5 C1 112.999 1.58 -FYZ C5 C6 O6 111.299 2.09 -FYZ C5 C6 H61C 109.363 1.50 -FYZ C5 C6 H62C 109.363 1.50 -FYZ O6 C6 H61C 109.265 1.50 -FYZ O6 C6 H62C 109.265 1.50 -FYZ H61C C6 H62C 108.155 1.50 -FYZ C6 O6 H6 109.472 2.41 -FYZ C2 C1 O5 110.404 1.50 -FYZ C2 C1 O1 108.855 1.50 -FYZ C2 C1 H1 109.511 1.50 -FYZ O5 C1 O1 108.518 1.66 -FYZ O5 C1 H1 109.385 1.50 -FYZ O1 C1 H1 109.834 1.50 -FYZ C1 O1 C7 114.605 1.66 -FYZ O1 C7 C8 109.984 1.89 -FYZ O1 C7 H71C 108.980 1.50 -FYZ O1 C7 H72C 108.980 1.50 -FYZ C8 C7 H71C 109.370 1.50 -FYZ C8 C7 H72C 109.370 1.50 -FYZ H71C C7 H72C 108.181 1.50 -FYZ C7 C8 C9 180.000 3.00 -FYZ C8 C9 C10 177.148 2.11 -FYZ C9 C10 C11 120.782 1.50 -FYZ C9 C10 C15 120.782 1.50 -FYZ C11 C10 C15 118.436 1.50 -FYZ C10 C11 C12 120.708 1.50 -FYZ C10 C11 H11 119.740 1.50 -FYZ C12 C11 H11 119.552 1.50 -FYZ C11 C12 C13 121.217 1.50 -FYZ C11 C12 H12 119.384 1.50 -FYZ C13 C12 H12 119.399 1.50 -FYZ C12 C13 C14 117.715 1.50 -FYZ C12 C13 C16 121.143 1.50 -FYZ C14 C13 C16 121.143 1.50 -FYZ C13 C14 C15 121.217 1.50 -FYZ C13 C14 H14 119.399 1.50 -FYZ C15 C14 H14 119.384 1.50 -FYZ C10 C15 C14 120.708 1.50 -FYZ C10 C15 H15 119.740 1.50 -FYZ C14 C15 H15 119.552 1.50 -FYZ C13 C16 C21 121.096 1.50 -FYZ C13 C16 C17 121.096 1.50 -FYZ C21 C16 C17 117.808 1.50 -FYZ C16 C21 C20 120.887 1.50 -FYZ C16 C21 H21 119.477 1.50 -FYZ C20 C21 H21 119.636 1.50 -FYZ C21 C20 C19 120.251 1.50 -FYZ C21 C20 H20 119.823 1.50 -FYZ C19 C20 H20 119.926 1.50 -FYZ C20 C19 C18 119.915 1.50 -FYZ C20 C19 H19 120.043 1.50 -FYZ C18 C19 H19 120.043 1.50 -FYZ C19 C18 C17 120.251 1.50 -FYZ C19 C18 H18 119.926 1.50 -FYZ C17 C18 H18 119.823 1.50 -FYZ C16 C17 C18 120.887 1.50 -FYZ C16 C17 H17 119.477 1.50 -FYZ C18 C17 H17 119.636 1.50 +FYZ C2 O2 H2 109.250 3.00 +FYZ O2 C2 C3 110.812 3.00 +FYZ O2 C2 C1 110.090 2.80 +FYZ O2 C2 HA 108.790 1.81 +FYZ C3 C2 C1 110.040 1.67 +FYZ C3 C2 HA 108.744 1.66 +FYZ C1 C2 HA 108.523 1.50 +FYZ C2 C3 O3 109.589 3.00 +FYZ C2 C3 C4 110.841 2.58 +FYZ C2 C3 H3 108.640 1.50 +FYZ O3 C3 C4 110.389 3.00 +FYZ O3 C3 H3 108.720 1.50 +FYZ C4 C3 H3 108.537 1.50 +FYZ C3 O3 HB 109.046 3.00 +FYZ C3 C4 O4 110.004 3.00 +FYZ C3 C4 C5 110.197 3.00 +FYZ C3 C4 H4 109.132 1.52 +FYZ O4 C4 C5 109.329 3.00 +FYZ O4 C4 H4 109.149 2.76 +FYZ C5 C4 H4 109.252 1.51 +FYZ C4 O4 HC 109.495 3.00 +FYZ C4 C5 O5 109.344 2.89 +FYZ C4 C5 C6 112.967 2.47 +FYZ C4 C5 H5 108.992 1.59 +FYZ O5 C5 C6 106.815 1.61 +FYZ O5 C5 H5 109.163 1.50 +FYZ C6 C5 H5 109.276 1.50 +FYZ C5 O5 C1 112.821 1.82 +FYZ C5 C6 O6 111.292 3.00 +FYZ C5 C6 H61C 109.349 1.50 +FYZ C5 C6 H62C 109.349 1.50 +FYZ O6 C6 H61C 109.225 1.50 +FYZ O6 C6 H62C 109.225 1.50 +FYZ H61C C6 H62C 108.216 1.55 +FYZ C6 O6 H6 109.424 3.00 +FYZ C2 C1 O5 110.235 1.50 +FYZ C2 C1 O1 108.405 3.00 +FYZ C2 C1 H1 109.768 1.98 +FYZ O5 C1 O1 109.266 3.00 +FYZ O5 C1 H1 109.457 2.62 +FYZ O1 C1 H1 109.587 1.50 +FYZ C1 O1 C7 114.624 2.88 +FYZ O1 C7 C8 111.574 3.00 +FYZ O1 C7 H71C 109.064 1.50 +FYZ O1 C7 H72C 109.064 1.50 +FYZ C8 C7 H71C 109.317 1.50 +FYZ C8 C7 H72C 109.317 1.50 +FYZ H71C C7 H72C 108.042 1.50 +FYZ C7 C8 C9 180.000 3.00 +FYZ C8 C9 C10 180.000 3.00 +FYZ C9 C10 C11 120.736 1.50 +FYZ C9 C10 C15 120.736 1.50 +FYZ C11 C10 C15 118.529 1.50 +FYZ C10 C11 C12 120.681 1.50 +FYZ C10 C11 H11 119.738 1.50 +FYZ C12 C11 H11 119.581 1.50 +FYZ C11 C12 C13 121.173 1.50 +FYZ C11 C12 H12 119.402 1.50 +FYZ C13 C12 H12 119.425 1.50 +FYZ C12 C13 C14 117.764 1.50 +FYZ C12 C13 C16 121.118 1.50 +FYZ C14 C13 C16 121.118 1.50 +FYZ C13 C14 C15 121.173 1.50 +FYZ C13 C14 H14 119.425 1.50 +FYZ C15 C14 H14 119.402 1.50 +FYZ C10 C15 C14 120.681 1.50 +FYZ C10 C15 H15 119.738 1.50 +FYZ C14 C15 H15 119.581 1.50 +FYZ C13 C16 C21 121.076 1.50 +FYZ C13 C16 C17 121.076 1.50 +FYZ C21 C16 C17 117.847 1.50 +FYZ C16 C21 C20 120.853 1.50 +FYZ C16 C21 H21 119.500 1.50 +FYZ C20 C21 H21 119.647 1.50 +FYZ C21 C20 C19 120.265 1.50 +FYZ C21 C20 H20 119.807 1.50 +FYZ C19 C20 H20 119.929 1.50 +FYZ C20 C19 C18 119.917 1.50 +FYZ C20 C19 H19 120.041 1.50 +FYZ C18 C19 H19 120.041 1.50 +FYZ C19 C18 C17 120.265 1.50 +FYZ C19 C18 H18 119.929 1.50 +FYZ C17 C18 H18 119.807 1.50 +FYZ C16 C17 C18 120.853 1.50 +FYZ C16 C17 H17 119.500 1.50 +FYZ C18 C17 H17 119.647 1.50 loop_ _chem_comp_tor.comp_id @@ -235,97 +290,91 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FYZ nu0 C5 O5 C1 C2 -62.452 10.0 3 -FYZ nu1 O5 C1 C2 C3 54.390 10.0 3 -FYZ nu2 C1 C2 C3 C4 -48.510 10.0 3 -FYZ nu3 C2 C3 C4 C5 49.240 10.0 3 -FYZ nu4 C3 C4 C5 O5 -56.441 10.0 3 -FYZ nu5 C4 C5 O5 C1 63.660 10.0 3 -FYZ const_sp2_sp2_1 C15 C10 C11 C12 0.000 5.0 2 -FYZ const_sp2_sp2_2 C15 C10 C11 H11 180.000 5.0 2 -FYZ const_sp2_sp2_3 C9 C10 C11 C12 180.000 5.0 2 -FYZ const_sp2_sp2_4 C9 C10 C11 H11 0.000 5.0 2 -FYZ const_sp2_sp2_5 C10 C11 C12 C13 0.000 5.0 2 -FYZ const_sp2_sp2_6 C10 C11 C12 H12 180.000 5.0 2 -FYZ const_sp2_sp2_7 H11 C11 C12 C13 180.000 5.0 2 -FYZ const_sp2_sp2_8 H11 C11 C12 H12 0.000 5.0 2 -FYZ const_sp2_sp2_9 C11 C12 C13 C14 0.000 5.0 2 -FYZ const_10 C11 C12 C13 C16 180.000 10.0 2 -FYZ const_11 H12 C12 C13 C14 180.000 10.0 2 -FYZ const_12 H12 C12 C13 C16 0.000 10.0 2 -FYZ const_13 C12 C13 C14 C15 0.000 10.0 2 -FYZ const_14 C12 C13 C14 H14 180.000 10.0 2 -FYZ const_15 C16 C13 C14 C15 180.000 10.0 2 -FYZ const_16 C16 C13 C14 H14 0.000 10.0 2 -FYZ const_17 C13 C14 C15 C10 0.000 10.0 2 -FYZ const_18 C13 C14 C15 H15 180.000 10.0 2 -FYZ const_19 H14 C14 C15 C10 180.000 10.0 2 -FYZ const_20 H14 C14 C15 H15 0.000 10.0 2 -FYZ const_21 C17 C16 C21 C20 0.000 10.0 2 -FYZ const_22 C17 C16 C21 H21 180.000 10.0 2 -FYZ const_23 C13 C16 C21 C20 180.000 10.0 2 -FYZ const_24 C13 C16 C21 H21 0.000 10.0 2 -FYZ const_25 C19 C20 C21 C16 0.000 10.0 2 -FYZ const_26 C19 C20 C21 H21 180.000 10.0 2 -FYZ const_27 H20 C20 C21 C16 180.000 10.0 2 -FYZ const_28 H20 C20 C21 H21 0.000 10.0 2 -FYZ const_29 C18 C19 C20 C21 0.000 10.0 2 -FYZ const_30 C18 C19 C20 H20 180.000 10.0 2 -FYZ const_31 H19 C19 C20 C21 180.000 10.0 2 -FYZ const_32 H19 C19 C20 H20 0.000 10.0 2 -FYZ const_33 C17 C18 C19 C20 0.000 10.0 2 -FYZ const_34 C17 C18 C19 H19 180.000 10.0 2 -FYZ const_35 H18 C18 C19 C20 180.000 10.0 2 -FYZ const_36 H18 C18 C19 H19 0.000 10.0 2 -FYZ const_37 C16 C17 C18 C19 0.000 10.0 2 -FYZ const_38 C16 C17 C18 H18 180.000 10.0 2 -FYZ const_39 H17 C17 C18 C19 180.000 10.0 2 -FYZ const_40 H17 C17 C18 H18 0.000 10.0 2 -FYZ sp3_sp3_34 C3 C2 O2 H2 180.000 10.0 3 -FYZ sp3_sp3_35 C1 C2 O2 H2 60.000 10.0 3 -FYZ sp3_sp3_36 HA C2 O2 H2 -60.000 10.0 3 -FYZ sp3_sp3_46 C2 C3 O3 HB 180.000 10.0 3 -FYZ sp3_sp3_47 C4 C3 O3 HB 60.000 10.0 3 -FYZ sp3_sp3_48 H3 C3 O3 HB -60.000 10.0 3 -FYZ sp3_sp3_49 C3 C4 O4 HC 180.000 10.0 3 -FYZ sp3_sp3_50 C5 C4 O4 HC 60.000 10.0 3 -FYZ sp3_sp3_51 H4 C4 O4 HC -60.000 10.0 3 -FYZ sp3_sp3_52 C4 C5 C6 O6 180.000 10.0 3 -FYZ sp3_sp3_53 C4 C5 C6 H61C -60.000 10.0 3 -FYZ sp3_sp3_54 C4 C5 C6 H62C 60.000 10.0 3 -FYZ sp3_sp3_55 O5 C5 C6 O6 60.000 10.0 3 -FYZ sp3_sp3_56 O5 C5 C6 H61C 180.000 10.0 3 -FYZ sp3_sp3_57 O5 C5 C6 H62C -60.000 10.0 3 -FYZ sp3_sp3_58 H5 C5 C6 O6 -60.000 10.0 3 -FYZ sp3_sp3_59 H5 C5 C6 H61C 60.000 10.0 3 -FYZ sp3_sp3_60 H5 C5 C6 H62C 180.000 10.0 3 -FYZ sp3_sp3_61 C5 C6 O6 H6 180.000 10.0 3 -FYZ sp3_sp3_62 H61C C6 O6 H6 60.000 10.0 3 -FYZ sp3_sp3_63 H62C C6 O6 H6 -60.000 10.0 3 -FYZ sp3_sp3_64 C2 C1 O1 C7 180.000 10.0 3 -FYZ sp3_sp3_65 O5 C1 O1 C7 60.000 10.0 3 -FYZ sp3_sp3_66 H1 C1 O1 C7 -60.000 10.0 3 -FYZ sp3_sp3_67 C8 C7 O1 C1 180.000 10.0 3 -FYZ sp3_sp3_68 H71C C7 O1 C1 60.000 10.0 3 -FYZ sp3_sp3_69 H72C C7 O1 C1 -60.000 10.0 3 -FYZ sp3_sp3_70 C9 C8 C7 O1 180.000 10.0 3 -FYZ sp3_sp3_71 C9 C8 C7 H71C -60.000 10.0 3 -FYZ sp3_sp3_72 C9 C8 C7 H72C 60.000 10.0 3 -FYZ other_tor_1 C7 C8 C9 C10 180.000 10.0 1 -FYZ other_tor_2 C8 C9 C10 C11 90.000 10.0 1 -FYZ other_tor_3 C8 C9 C10 C15 -90.000 10.0 1 -FYZ const_41 C11 C10 C15 C14 0.000 10.0 2 -FYZ const_42 C11 C10 C15 H15 180.000 10.0 2 -FYZ const_43 C9 C10 C15 C14 180.000 10.0 2 -FYZ const_44 C9 C10 C15 H15 0.000 10.0 2 -FYZ sp2_sp2_1 C12 C13 C16 C21 180.000 5.0 2 -FYZ sp2_sp2_2 C12 C13 C16 C17 0.000 5.0 2 -FYZ sp2_sp2_3 C14 C13 C16 C21 0.000 5.0 2 -FYZ sp2_sp2_4 C14 C13 C16 C17 180.000 5.0 2 -FYZ const_45 C21 C16 C17 C18 0.000 10.0 2 -FYZ const_46 C21 C16 C17 H17 180.000 10.0 2 -FYZ const_47 C13 C16 C17 C18 180.000 10.0 2 -FYZ const_48 C13 C16 C17 H17 0.000 10.0 2 +FYZ nu0 C5 O5 C1 C2 -62.452 10.0 3 +FYZ nu1 O5 C1 C2 C3 54.390 10.0 3 +FYZ nu2 C1 C2 C3 C4 -48.510 10.0 3 +FYZ nu3 C2 C3 C4 C5 49.240 10.0 3 +FYZ nu4 C3 C4 C5 O5 -56.441 10.0 3 +FYZ nu5 C4 C5 O5 C1 63.660 10.0 3 +FYZ const_0 C15 C10 C11 C12 0.000 0.0 1 +FYZ const_1 C15 C10 C11 H11 180.000 0.0 1 +FYZ const_2 C9 C10 C11 C12 180.000 0.0 1 +FYZ const_3 C9 C10 C11 H11 0.000 0.0 1 +FYZ const_4 C10 C11 C12 C13 0.000 0.0 1 +FYZ const_5 C10 C11 C12 H12 180.000 0.0 1 +FYZ const_6 H11 C11 C12 C13 180.000 0.0 1 +FYZ const_7 H11 C11 C12 H12 0.000 0.0 1 +FYZ const_8 C11 C12 C13 C14 0.000 0.0 1 +FYZ const_9 C11 C12 C13 C16 180.000 0.0 1 +FYZ const_10 H12 C12 C13 C14 180.000 0.0 1 +FYZ const_11 H12 C12 C13 C16 0.000 0.0 1 +FYZ const_12 C12 C13 C14 C15 0.000 0.0 1 +FYZ const_13 C12 C13 C14 H14 180.000 0.0 1 +FYZ const_14 C16 C13 C14 C15 180.000 0.0 1 +FYZ const_15 C16 C13 C14 H14 0.000 0.0 1 +FYZ const_16 C13 C14 C15 C10 0.000 0.0 1 +FYZ const_17 C13 C14 C15 H15 180.000 0.0 1 +FYZ const_18 H14 C14 C15 C10 180.000 0.0 1 +FYZ const_19 H14 C14 C15 H15 0.000 0.0 1 +FYZ const_20 C17 C16 C21 C20 0.000 0.0 1 +FYZ const_21 C17 C16 C21 H21 180.000 0.0 1 +FYZ const_22 C13 C16 C21 C20 180.000 0.0 1 +FYZ const_23 C13 C16 C21 H21 0.000 0.0 1 +FYZ const_24 C19 C20 C21 C16 0.000 0.0 1 +FYZ const_25 C19 C20 C21 H21 180.000 0.0 1 +FYZ const_26 H20 C20 C21 C16 180.000 0.0 1 +FYZ const_27 H20 C20 C21 H21 0.000 0.0 1 +FYZ const_28 C18 C19 C20 C21 0.000 0.0 1 +FYZ const_29 C18 C19 C20 H20 180.000 0.0 1 +FYZ const_30 H19 C19 C20 C21 180.000 0.0 1 +FYZ const_31 H19 C19 C20 H20 0.000 0.0 1 +FYZ const_32 C17 C18 C19 C20 0.000 0.0 1 +FYZ const_33 C17 C18 C19 H19 180.000 0.0 1 +FYZ const_34 H18 C18 C19 C20 180.000 0.0 1 +FYZ const_35 H18 C18 C19 H19 0.000 0.0 1 +FYZ const_36 C16 C17 C18 C19 0.000 0.0 1 +FYZ const_37 C16 C17 C18 H18 180.000 0.0 1 +FYZ const_38 H17 C17 C18 C19 180.000 0.0 1 +FYZ const_39 H17 C17 C18 H18 0.000 0.0 1 +FYZ sp3_sp3_1 C3 C2 O2 H2 180.000 10.0 3 +FYZ sp3_sp3_2 C1 C2 O2 H2 60.000 10.0 3 +FYZ sp3_sp3_3 HA C2 O2 H2 -60.000 10.0 3 +FYZ sp3_sp3_4 C2 C3 O3 HB 180.000 10.0 3 +FYZ sp3_sp3_5 C4 C3 O3 HB 60.000 10.0 3 +FYZ sp3_sp3_6 H3 C3 O3 HB -60.000 10.0 3 +FYZ sp3_sp3_7 C3 C4 O4 HC 180.000 10.0 3 +FYZ sp3_sp3_8 C5 C4 O4 HC 60.000 10.0 3 +FYZ sp3_sp3_9 H4 C4 O4 HC -60.000 10.0 3 +FYZ sp3_sp3_10 C4 C5 C6 O6 180.000 10.0 3 +FYZ sp3_sp3_11 C4 C5 C6 H61C -60.000 10.0 3 +FYZ sp3_sp3_12 C4 C5 C6 H62C 60.000 10.0 3 +FYZ sp3_sp3_13 O5 C5 C6 O6 60.000 10.0 3 +FYZ sp3_sp3_14 O5 C5 C6 H61C 180.000 10.0 3 +FYZ sp3_sp3_15 O5 C5 C6 H62C -60.000 10.0 3 +FYZ sp3_sp3_16 H5 C5 C6 O6 -60.000 10.0 3 +FYZ sp3_sp3_17 H5 C5 C6 H61C 60.000 10.0 3 +FYZ sp3_sp3_18 H5 C5 C6 H62C 180.000 10.0 3 +FYZ sp3_sp3_19 C5 C6 O6 H6 180.000 10.0 3 +FYZ sp3_sp3_20 H61C C6 O6 H6 60.000 10.0 3 +FYZ sp3_sp3_21 H62C C6 O6 H6 -60.000 10.0 3 +FYZ sp3_sp3_22 C2 C1 O1 C7 180.000 10.0 3 +FYZ sp3_sp3_23 O5 C1 O1 C7 60.000 10.0 3 +FYZ sp3_sp3_24 H1 C1 O1 C7 -60.000 10.0 3 +FYZ sp3_sp3_25 C8 C7 O1 C1 180.000 10.0 3 +FYZ sp3_sp3_26 H71C C7 O1 C1 60.000 10.0 3 +FYZ sp3_sp3_27 H72C C7 O1 C1 -60.000 10.0 3 +FYZ const_40 C11 C10 C15 C14 0.000 0.0 1 +FYZ const_41 C11 C10 C15 H15 180.000 0.0 1 +FYZ const_42 C9 C10 C15 C14 180.000 0.0 1 +FYZ const_43 C9 C10 C15 H15 0.000 0.0 1 +FYZ sp2_sp2_1 C12 C13 C16 C21 180.000 5.0 2 +FYZ sp2_sp2_2 C12 C13 C16 C17 0.000 5.0 2 +FYZ sp2_sp2_3 C14 C13 C16 C21 0.000 5.0 2 +FYZ sp2_sp2_4 C14 C13 C16 C17 180.000 5.0 2 +FYZ const_44 C21 C16 C17 C18 0.000 0.0 1 +FYZ const_45 C21 C16 C17 H17 180.000 0.0 1 +FYZ const_46 C13 C16 C17 C18 180.000 0.0 1 +FYZ const_47 C13 C16 C17 H17 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -353,7 +402,7 @@ FYZ plan-1 C13 0.020 FYZ plan-1 C14 0.020 FYZ plan-1 C15 0.020 FYZ plan-1 C16 0.020 -FYZ plan-1 C9 0.020 +FYZ plan-1 C9 0.020 FYZ plan-1 H11 0.020 FYZ plan-1 H12 0.020 FYZ plan-1 H14 0.020 @@ -371,26 +420,50 @@ FYZ plan-2 H19 0.020 FYZ plan-2 H20 0.020 FYZ plan-2 H21 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FYZ ring-1 C2 NO +FYZ ring-1 C3 NO +FYZ ring-1 C4 NO +FYZ ring-1 C5 NO +FYZ ring-1 O5 NO +FYZ ring-1 C1 NO +FYZ ring-2 C10 YES +FYZ ring-2 C11 YES +FYZ ring-2 C12 YES +FYZ ring-2 C13 YES +FYZ ring-2 C14 YES +FYZ ring-2 C15 YES +FYZ ring-3 C16 YES +FYZ ring-3 C21 YES +FYZ ring-3 C20 YES +FYZ ring-3 C19 YES +FYZ ring-3 C18 YES +FYZ ring-3 C17 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -FYZ SMILES ACDLabs 12.01 C(#Cc2ccc(c1ccccc1)cc2)COC3OC(C(O)C(O)C3O)CO -FYZ InChI InChI 1.03 InChI=1S/C21H22O6/c22-13-17-18(23)19(24)20(25)21(27-17)26-12-4-5-14-8-10-16(11-9-14)15-6-2-1-3-7-15/h1-3,6-11,17-25H,12-13H2/t17-,18-,19+,20+,21+/m1/s1 -FYZ InChIKey InChI 1.03 UEPMXFZVTJIHES-MJCUULBUSA-N -FYZ SMILES_CANONICAL CACTVS 3.385 OC[C@H]1O[C@H](OCC#Cc2ccc(cc2)c3ccccc3)[C@@H](O)[C@@H](O)[C@@H]1O -FYZ SMILES CACTVS 3.385 OC[CH]1O[CH](OCC#Cc2ccc(cc2)c3ccccc3)[CH](O)[CH](O)[CH]1O -FYZ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1ccc(cc1)c2ccc(cc2)C#CCO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O -FYZ SMILES "OpenEye OEToolkits" 1.9.2 c1ccc(cc1)c2ccc(cc2)C#CCOC3C(C(C(C(O3)CO)O)O)O +FYZ SMILES ACDLabs 12.01 "C(#Cc2ccc(c1ccccc1)cc2)COC3OC(C(O)C(O)C3O)CO" +FYZ InChI InChI 1.03 "InChI=1S/C21H22O6/c22-13-17-18(23)19(24)20(25)21(27-17)26-12-4-5-14-8-10-16(11-9-14)15-6-2-1-3-7-15/h1-3,6-11,17-25H,12-13H2/t17-,18-,19+,20+,21+/m1/s1" +FYZ InChIKey InChI 1.03 UEPMXFZVTJIHES-MJCUULBUSA-N +FYZ SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H](OCC#Cc2ccc(cc2)c3ccccc3)[C@@H](O)[C@@H](O)[C@@H]1O" +FYZ SMILES CACTVS 3.385 "OC[CH]1O[CH](OCC#Cc2ccc(cc2)c3ccccc3)[CH](O)[CH](O)[CH]1O" +FYZ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)c2ccc(cc2)C#CCO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O" +FYZ SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)c2ccc(cc2)C#CCOC3C(C(C(C(O3)CO)O)O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FYZ acedrg 243 "dictionary generator" -FYZ acedrg_database 11 "data source" -FYZ rdkit 2017.03.2 "Chemoinformatics tool" -FYZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FYZ acedrg 326 "dictionary generator" +FYZ acedrg_database 12 "data source" +FYZ rdkit 2023.03.3 "Chemoinformatics tool" +FYZ servalcat 0.4.120 'optimization tool' diff --git a/f/FZF.cif b/f/FZF.cif index 9eaa58659..2386a9d29 100644 --- a/f/FZF.cif +++ b/f/FZF.cif @@ -7,161 +7,231 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FZF FZF 4-(cyclohexylamino)-2-[(2-methoxy-4-morpholin-4-ylcarbonyl-phenyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile NON-POLYMER 64 35 . +FZF FZF "4-(cyclohexylamino)-2-[(2-methoxy-4-morpholin-4-ylcarbonyl-phenyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" NON-POLYMER 64 35 . data_comp_FZF loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FZF C15 C CR16 0 -33.681 -18.248 -8.782 -FZF C20 C CR56 0 -35.885 -22.129 -11.543 -FZF C21 C CR56 0 -36.782 -21.156 -12.049 -FZF C22 C CR5 0 -37.374 -21.749 -13.215 -FZF C01 C CH3 0 -34.469 -20.709 -4.876 -FZF C03 C CR6 0 -34.554 -19.153 -6.705 -FZF C04 C CR16 0 -34.289 -17.947 -6.087 -FZF C05 C CR6 0 -33.725 -16.884 -6.799 -FZF C06 C C 0 -33.434 -15.579 -6.111 -FZF C08 C CH2 0 -33.720 -13.110 -6.097 -FZF C09 C CH2 0 -33.586 -12.332 -7.388 -FZF C11 C CH2 0 -35.257 -13.624 -8.408 -FZF C12 C CH2 0 -35.441 -14.444 -7.150 -FZF C14 C CR16 0 -33.423 -17.048 -8.147 -FZF C16 C CR6 0 -34.248 -19.309 -8.066 -FZF C18 C CR6 0 -35.264 -20.774 -9.829 -FZF C23 C CSP 0 -38.344 -21.165 -14.076 -FZF C25 C CR15 0 -36.831 -23.012 -13.362 -FZF C27 C CR6 0 -36.856 -19.936 -11.327 -FZF C29 C CH1 0 -37.441 -17.505 -11.316 -FZF C30 C CH2 0 -36.179 -16.955 -11.955 -FZF C31 C CH2 0 -35.928 -15.510 -11.524 -FZF C32 C CH2 0 -37.124 -14.620 -11.822 -FZF C33 C CH2 0 -38.401 -15.188 -11.231 -FZF C34 C CH2 0 -38.629 -16.633 -11.675 -FZF N07 N NT 0 -34.185 -14.476 -6.385 -FZF N17 N NH1 0 -34.524 -20.537 -8.713 -FZF N19 N NRD6 0 -35.119 -21.973 -10.448 -FZF N24 N NSP 0 -39.145 -20.696 -14.754 -FZF N26 N NR5 0 -35.936 -23.229 -12.348 -FZF N28 N NH1 0 -37.672 -18.900 -11.686 -FZF N35 N NRD6 0 -36.092 -19.784 -10.227 -FZF O02 O O2 0 -35.109 -20.222 -6.054 -FZF O10 O O2 0 -34.811 -12.302 -8.117 -FZF O13 O O 0 -32.484 -15.538 -5.331 -FZF H151 H H 0 -33.482 -18.358 -9.695 -FZF H013 H H 0 -34.676 -20.122 -4.130 -FZF H011 H H 0 -33.507 -20.734 -5.012 -FZF H012 H H 0 -34.791 -21.604 -4.682 -FZF H041 H H 0 -34.491 -17.835 -5.169 -FZF H082 H H 0 -32.857 -13.129 -5.639 -FZF H081 H H 0 -34.365 -12.664 -5.513 -FZF H092 H H 0 -33.310 -11.414 -7.185 -FZF H091 H H 0 -32.890 -12.743 -7.943 -FZF H112 H H 0 -36.110 -13.576 -8.889 -FZF H111 H H 0 -34.603 -14.065 -8.990 -FZF H121 H H 0 -35.724 -15.348 -7.387 -FZF H122 H H 0 -36.143 -14.042 -6.601 -FZF H141 H H 0 -33.041 -16.339 -8.633 -FZF H251 H H 0 -37.028 -23.637 -14.037 -FZF H291 H H 0 -37.328 -17.464 -10.337 -FZF H301 H H 0 -35.411 -17.507 -11.696 -FZF H302 H H 0 -36.266 -16.994 -12.932 -FZF H312 H H 0 -35.140 -15.163 -11.994 -FZF H311 H H 0 -35.740 -15.488 -10.560 -FZF H322 H H 0 -37.227 -14.530 -12.793 -FZF H321 H H 0 -36.964 -13.726 -11.450 -FZF H332 H H 0 -39.164 -14.638 -11.514 -FZF H331 H H 0 -38.350 -15.155 -10.251 -FZF H341 H H 0 -39.435 -16.986 -11.241 -FZF H342 H H 0 -38.770 -16.659 -12.646 -FZF H171 H H 0 -34.174 -21.249 -8.343 -FZF H261 H H 0 -35.465 -23.968 -12.237 -FZF H281 H H 0 -38.380 -19.086 -12.161 +FZF C15 C1 C CR16 0 -34.369 -17.980 -8.799 +FZF C20 C2 C CR56 0 -36.001 -22.296 -11.471 +FZF C21 C3 C CR56 0 -36.741 -21.308 -12.164 +FZF C22 C4 C CR5 0 -37.344 -21.979 -13.279 +FZF C01 C5 C CH3 0 -33.592 -20.819 -4.926 +FZF C03 C6 C CR6 0 -34.034 -19.256 -6.776 +FZF C04 C7 C CR16 0 -33.797 -18.064 -6.101 +FZF C05 C8 C CR6 0 -33.809 -16.831 -6.757 +FZF C06 C9 C C 0 -33.551 -15.577 -5.946 +FZF C08 C10 C CH2 0 -33.404 -13.125 -6.015 +FZF C09 C11 C CH2 0 -33.389 -12.300 -7.287 +FZF C11 C12 C CH2 0 -35.430 -13.302 -8.026 +FZF C12 C13 C CH2 0 -35.505 -14.147 -6.769 +FZF C14 C14 C CR16 0 -34.116 -16.813 -8.111 +FZF C16 C15 C CR6 0 -34.314 -19.223 -8.151 +FZF C18 C16 C CR6 0 -35.299 -20.807 -9.918 +FZF C23 C17 C CSP 0 -38.186 -21.411 -14.273 +FZF C25 C18 C CR15 0 -36.953 -23.306 -13.214 +FZF C27 C19 C CR6 0 -36.697 -20.006 -11.613 +FZF C29 C20 C CH1 0 -37.362 -17.546 -11.648 +FZF C30 C21 C CH2 0 -36.143 -16.803 -12.189 +FZF C31 C22 C CH2 0 -36.074 -15.352 -11.690 +FZF C32 C23 C CH2 0 -37.382 -14.589 -11.948 +FZF C33 C24 C CH2 0 -38.625 -15.345 -11.467 +FZF C34 C25 C CH2 0 -38.654 -16.797 -11.970 +FZF N07 N1 N NH0 0 -34.149 -14.383 -6.230 +FZF N17 N2 N NH1 0 -34.601 -20.473 -8.784 +FZF N19 N3 N N20 0 -35.277 -22.082 -10.353 +FZF N24 N4 N NSP 0 -38.862 -20.952 -15.073 +FZF N26 N5 N NH1 0 -36.146 -23.486 -12.123 +FZF N28 N6 N NH1 0 -37.347 -18.924 -12.151 +FZF N35 N7 N N20 0 -35.975 -19.812 -10.502 +FZF O02 O1 O O 0 -34.046 -20.528 -6.254 +FZF O10 O2 O O2 0 -34.704 -12.087 -7.813 +FZF O13 O3 O O 0 -32.758 -15.686 -5.006 +FZF H151 H151 H H 0 -34.546 -17.945 -9.720 +FZF H013 H013 H H 0 -32.678 -20.507 -4.820 +FZF H011 H011 H H 0 -33.625 -21.778 -4.777 +FZF H012 H012 H H 0 -34.165 -20.372 -4.281 +FZF H041 H041 H H 0 -33.603 -18.083 -5.177 +FZF H082 H082 H H 0 -33.827 -12.609 -5.294 +FZF H081 H081 H H 0 -32.480 -13.316 -5.747 +FZF H092 H092 H H 0 -32.980 -11.431 -7.097 +FZF H091 H091 H H 0 -32.836 -12.752 -7.960 +FZF H112 H112 H H 0 -35.003 -13.818 -8.742 +FZF H111 H111 H H 0 -36.339 -13.081 -8.316 +FZF H121 H121 H H 0 -35.945 -14.998 -6.969 +FZF H122 H122 H H 0 -36.050 -13.682 -6.097 +FZF H141 H141 H H 0 -34.127 -16.000 -8.579 +FZF H251 H251 H H 0 -37.202 -23.975 -13.822 +FZF H291 H291 H H 0 -37.281 -17.584 -10.666 +FZF H301 H301 H H 0 -35.330 -17.277 -11.911 +FZF H302 H302 H H 0 -36.170 -16.807 -13.171 +FZF H312 H312 H H 0 -35.882 -15.348 -10.727 +FZF H311 H311 H H 0 -35.337 -14.889 -12.145 +FZF H322 H322 H H 0 -37.466 -14.416 -12.911 +FZF H321 H321 H H 0 -37.340 -13.720 -11.492 +FZF H332 H332 H H 0 -39.429 -14.879 -11.785 +FZF H331 H331 H H 0 -38.646 -15.341 -10.485 +FZF H341 H341 H H 0 -38.799 -16.802 -12.940 +FZF H342 H342 H H 0 -39.408 -17.267 -11.553 +FZF H171 H171 H H 0 -34.254 -21.161 -8.361 +FZF H261 H261 H H 0 -35.775 -24.250 -11.878 +FZF H281 H281 H H 0 -37.787 -19.069 -12.886 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FZF C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|O<2>,2|C<3>} +FZF C20 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<2>,1|H<1>,1|N<2>,2|N<3>} +FZF C21 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]N){1|C<3>,2|H<1>} +FZF C22 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN){1|H<1>,1|N<3>,2|N<2>} +FZF C01 C(OC[6a])(H)3 +FZF C03 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(OC){1|H<1>,2|C<3>} +FZF C04 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +FZF C05 C[6a](C[6a]C[6a]H)2(CN[6]O){1|C<3>,1|H<1>,1|O<2>} +FZF C06 C(C[6a]C[6a]2)(N[6]C[6]2)(O) +FZF C08 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +FZF C09 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +FZF C11 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +FZF C12 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +FZF C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +FZF C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NC[6a]H){1|C<3>,2|H<1>} +FZF C18 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(NC[6a]H){1|C<3>,2|N<3>} +FZF C23 C(C[5a]C[5a,6a]C[5a])(N) +FZF C25 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>} +FZF C27 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NC[6]H){1|C<2>,1|C<3>,1|N<2>,2|N<3>} +FZF C29 C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|C<4>,4|H<1>} +FZF C30 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,4|H<1>} +FZF C31 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<3>,3|H<1>} +FZF C32 C[6](C[6]C[6]HH)2(H)2{1|C<4>,4|H<1>} +FZF C33 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<3>,3|H<1>} +FZF C34 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,4|H<1>} +FZF N07 N[6](C[6]C[6]HH)2(CC[6a]O){1|O<2>,4|H<1>} +FZF N17 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +FZF N19 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){1|H<1>,3|C<3>} +FZF N24 N(CC[5a]) +FZF N26 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|C<2>,2|C<3>} +FZF N28 N(C[6a]C[5a,6a]N[6a])(C[6]C[6]2H)(H) +FZF N35 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]N){2|C<3>} +FZF O02 O(C[6a]C[6a]2)(CH3) +FZF O10 O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +FZF O13 O(CC[6a]N[6]) +FZF H151 H(C[6a]C[6a]2) +FZF H013 H(CHHO) +FZF H011 H(CHHO) +FZF H012 H(CHHO) +FZF H041 H(C[6a]C[6a]2) +FZF H082 H(C[6]C[6]N[6]H) +FZF H081 H(C[6]C[6]N[6]H) +FZF H092 H(C[6]C[6]O[6]H) +FZF H091 H(C[6]C[6]O[6]H) +FZF H112 H(C[6]C[6]O[6]H) +FZF H111 H(C[6]C[6]O[6]H) +FZF H121 H(C[6]C[6]N[6]H) +FZF H122 H(C[6]C[6]N[6]H) +FZF H141 H(C[6a]C[6a]2) +FZF H251 H(C[5a]C[5a]N[5a]) +FZF H291 H(C[6]C[6]2N) +FZF H301 H(C[6]C[6]2H) +FZF H302 H(C[6]C[6]2H) +FZF H312 H(C[6]C[6]2H) +FZF H311 H(C[6]C[6]2H) +FZF H322 H(C[6]C[6]2H) +FZF H321 H(C[6]C[6]2H) +FZF H332 H(C[6]C[6]2H) +FZF H331 H(C[6]C[6]2H) +FZF H341 H(C[6]C[6]2H) +FZF H342 H(C[6]C[6]2H) +FZF H171 H(NC[6a]2) +FZF H261 H(N[5a]C[5a,6a]C[5a]) +FZF H281 H(NC[6a]C[6]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FZF C23 N24 TRIPLE n 1.149 0.0200 1.149 0.0200 -FZF C22 C23 SINGLE n 1.423 0.0100 1.423 0.0100 -FZF C22 C25 DOUBLE y 1.379 0.0200 1.379 0.0200 -FZF C21 C22 SINGLE y 1.438 0.0100 1.438 0.0100 -FZF C25 N26 SINGLE y 1.364 0.0124 1.364 0.0124 -FZF C31 C32 SINGLE n 1.516 0.0136 1.516 0.0136 -FZF C32 C33 SINGLE n 1.515 0.0126 1.515 0.0126 -FZF C30 C31 SINGLE n 1.527 0.0100 1.527 0.0100 -FZF C29 C30 SINGLE n 1.516 0.0100 1.516 0.0100 -FZF C29 N28 SINGLE n 1.457 0.0100 1.457 0.0100 -FZF C27 N28 SINGLE n 1.351 0.0200 1.351 0.0200 -FZF C33 C34 SINGLE n 1.527 0.0100 1.527 0.0100 -FZF C29 C34 SINGLE n 1.516 0.0100 1.516 0.0100 -FZF C20 N26 SINGLE y 1.363 0.0100 1.363 0.0100 -FZF C21 C27 DOUBLE y 1.415 0.0101 1.415 0.0101 -FZF C20 C21 SINGLE y 1.417 0.0153 1.417 0.0153 -FZF C27 N35 SINGLE y 1.343 0.0100 1.343 0.0100 -FZF C20 N19 DOUBLE y 1.341 0.0100 1.341 0.0100 -FZF C18 N35 DOUBLE y 1.343 0.0119 1.343 0.0119 -FZF C18 N19 SINGLE y 1.340 0.0177 1.340 0.0177 -FZF C18 N17 SINGLE n 1.353 0.0130 1.353 0.0130 -FZF C15 C14 DOUBLE y 1.379 0.0100 1.379 0.0100 -FZF C15 C16 SINGLE y 1.395 0.0130 1.395 0.0130 -FZF C16 N17 SINGLE n 1.412 0.0100 1.412 0.0100 -FZF C05 C14 SINGLE y 1.388 0.0100 1.388 0.0100 -FZF C03 C16 DOUBLE y 1.399 0.0100 1.399 0.0100 -FZF C11 O10 SINGLE n 1.423 0.0105 1.423 0.0105 -FZF C11 C12 SINGLE n 1.510 0.0111 1.510 0.0111 -FZF C09 O10 SINGLE n 1.423 0.0105 1.423 0.0105 -FZF C05 C06 SINGLE n 1.502 0.0100 1.502 0.0100 -FZF C04 C05 DOUBLE y 1.393 0.0100 1.393 0.0100 -FZF C12 N07 SINGLE n 1.465 0.0100 1.465 0.0100 -FZF C03 C04 SINGLE y 1.375 0.0100 1.375 0.0100 -FZF C03 O02 SINGLE n 1.367 0.0100 1.367 0.0100 -FZF C08 C09 SINGLE n 1.510 0.0111 1.510 0.0111 -FZF C06 N07 SINGLE n 1.352 0.0100 1.352 0.0100 -FZF C08 N07 SINGLE n 1.465 0.0100 1.465 0.0100 -FZF C06 O13 DOUBLE n 1.228 0.0115 1.228 0.0115 -FZF C01 O02 SINGLE n 1.424 0.0117 1.424 0.0117 -FZF C15 H151 SINGLE n 1.082 0.0130 0.941 0.0142 -FZF C01 H013 SINGLE n 1.089 0.0100 0.971 0.0157 -FZF C01 H011 SINGLE n 1.089 0.0100 0.971 0.0157 -FZF C01 H012 SINGLE n 1.089 0.0100 0.971 0.0157 -FZF C04 H041 SINGLE n 1.082 0.0130 0.946 0.0132 -FZF C08 H082 SINGLE n 1.089 0.0100 0.978 0.0137 -FZF C08 H081 SINGLE n 1.089 0.0100 0.978 0.0137 -FZF C09 H092 SINGLE n 1.089 0.0100 0.980 0.0155 -FZF C09 H091 SINGLE n 1.089 0.0100 0.980 0.0155 -FZF C11 H112 SINGLE n 1.089 0.0100 0.980 0.0155 -FZF C11 H111 SINGLE n 1.089 0.0100 0.980 0.0155 -FZF C12 H121 SINGLE n 1.089 0.0100 0.978 0.0137 -FZF C12 H122 SINGLE n 1.089 0.0100 0.978 0.0137 -FZF C14 H141 SINGLE n 1.082 0.0130 0.941 0.0168 -FZF C25 H251 SINGLE n 1.082 0.0130 0.941 0.0142 -FZF C29 H291 SINGLE n 1.089 0.0100 0.986 0.0100 -FZF C30 H301 SINGLE n 1.089 0.0100 0.981 0.0121 -FZF C30 H302 SINGLE n 1.089 0.0100 0.981 0.0121 -FZF C31 H312 SINGLE n 1.089 0.0100 0.982 0.0131 -FZF C31 H311 SINGLE n 1.089 0.0100 0.982 0.0131 -FZF C32 H322 SINGLE n 1.089 0.0100 0.981 0.0138 -FZF C32 H321 SINGLE n 1.089 0.0100 0.981 0.0138 -FZF C33 H332 SINGLE n 1.089 0.0100 0.982 0.0131 -FZF C33 H331 SINGLE n 1.089 0.0100 0.982 0.0131 -FZF C34 H341 SINGLE n 1.089 0.0100 0.981 0.0121 -FZF C34 H342 SINGLE n 1.089 0.0100 0.981 0.0121 -FZF N17 H171 SINGLE n 1.016 0.0100 0.874 0.0200 -FZF N26 H261 SINGLE n 1.016 0.0100 0.883 0.0200 -FZF N28 H281 SINGLE n 1.016 0.0100 0.873 0.0200 +FZF C23 N24 TRIPLE n 1.143 0.0100 1.143 0.0100 +FZF C22 C23 SINGLE n 1.421 0.0100 1.421 0.0100 +FZF C22 C25 DOUBLE y 1.385 0.0142 1.385 0.0142 +FZF C21 C22 SINGLE y 1.436 0.0100 1.436 0.0100 +FZF C25 N26 SINGLE y 1.365 0.0124 1.365 0.0124 +FZF C31 C32 SINGLE n 1.515 0.0198 1.515 0.0198 +FZF C32 C33 SINGLE n 1.514 0.0182 1.514 0.0182 +FZF C30 C31 SINGLE n 1.528 0.0111 1.528 0.0111 +FZF C29 C30 SINGLE n 1.519 0.0100 1.519 0.0100 +FZF C29 N28 SINGLE n 1.458 0.0107 1.458 0.0107 +FZF C27 N28 SINGLE n 1.345 0.0188 1.345 0.0188 +FZF C33 C34 SINGLE n 1.528 0.0111 1.528 0.0111 +FZF C29 C34 SINGLE n 1.519 0.0100 1.519 0.0100 +FZF C20 N26 SINGLE y 1.363 0.0100 1.363 0.0100 +FZF C21 C27 DOUBLE y 1.413 0.0100 1.413 0.0100 +FZF C20 C21 SINGLE y 1.419 0.0163 1.419 0.0163 +FZF C27 N35 SINGLE y 1.339 0.0118 1.339 0.0118 +FZF C20 N19 DOUBLE y 1.347 0.0100 1.347 0.0100 +FZF C18 N35 DOUBLE y 1.338 0.0100 1.338 0.0100 +FZF C18 N19 SINGLE y 1.342 0.0166 1.342 0.0166 +FZF C18 N17 SINGLE n 1.364 0.0100 1.364 0.0100 +FZF C15 C14 DOUBLE y 1.383 0.0100 1.383 0.0100 +FZF C15 C16 SINGLE y 1.402 0.0130 1.402 0.0130 +FZF C16 N17 SINGLE n 1.401 0.0178 1.401 0.0178 +FZF C05 C14 SINGLE y 1.388 0.0100 1.388 0.0100 +FZF C03 C16 DOUBLE y 1.401 0.0100 1.401 0.0100 +FZF C11 O10 SINGLE n 1.423 0.0108 1.423 0.0108 +FZF C11 C12 SINGLE n 1.511 0.0108 1.511 0.0108 +FZF C09 O10 SINGLE n 1.423 0.0108 1.423 0.0108 +FZF C05 C06 SINGLE n 1.501 0.0103 1.501 0.0103 +FZF C04 C05 DOUBLE y 1.392 0.0100 1.392 0.0100 +FZF C12 N07 SINGLE n 1.465 0.0100 1.465 0.0100 +FZF C03 C04 SINGLE y 1.380 0.0100 1.380 0.0100 +FZF C03 O02 SINGLE n 1.366 0.0100 1.366 0.0100 +FZF C08 C09 SINGLE n 1.511 0.0108 1.511 0.0108 +FZF C06 N07 SINGLE n 1.348 0.0100 1.348 0.0100 +FZF C08 N07 SINGLE n 1.465 0.0100 1.465 0.0100 +FZF C06 O13 DOUBLE n 1.231 0.0100 1.231 0.0100 +FZF C01 O02 SINGLE n 1.424 0.0142 1.424 0.0142 +FZF C15 H151 SINGLE n 1.085 0.0150 0.940 0.0124 +FZF C01 H013 SINGLE n 1.092 0.0100 0.971 0.0159 +FZF C01 H011 SINGLE n 1.092 0.0100 0.971 0.0159 +FZF C01 H012 SINGLE n 1.092 0.0100 0.971 0.0159 +FZF C04 H041 SINGLE n 1.085 0.0150 0.945 0.0135 +FZF C08 H082 SINGLE n 1.092 0.0100 0.981 0.0159 +FZF C08 H081 SINGLE n 1.092 0.0100 0.981 0.0159 +FZF C09 H092 SINGLE n 1.092 0.0100 0.979 0.0170 +FZF C09 H091 SINGLE n 1.092 0.0100 0.979 0.0170 +FZF C11 H112 SINGLE n 1.092 0.0100 0.979 0.0170 +FZF C11 H111 SINGLE n 1.092 0.0100 0.979 0.0170 +FZF C12 H121 SINGLE n 1.092 0.0100 0.981 0.0159 +FZF C12 H122 SINGLE n 1.092 0.0100 0.981 0.0159 +FZF C14 H141 SINGLE n 1.085 0.0150 0.942 0.0169 +FZF C25 H251 SINGLE n 1.085 0.0150 0.938 0.0112 +FZF C29 H291 SINGLE n 1.092 0.0100 0.985 0.0100 +FZF C30 H301 SINGLE n 1.092 0.0100 0.981 0.0131 +FZF C30 H302 SINGLE n 1.092 0.0100 0.981 0.0131 +FZF C31 H312 SINGLE n 1.092 0.0100 0.982 0.0133 +FZF C31 H311 SINGLE n 1.092 0.0100 0.982 0.0133 +FZF C32 H322 SINGLE n 1.092 0.0100 0.982 0.0143 +FZF C32 H321 SINGLE n 1.092 0.0100 0.982 0.0143 +FZF C33 H332 SINGLE n 1.092 0.0100 0.982 0.0133 +FZF C33 H331 SINGLE n 1.092 0.0100 0.982 0.0133 +FZF C34 H341 SINGLE n 1.092 0.0100 0.981 0.0131 +FZF C34 H342 SINGLE n 1.092 0.0100 0.981 0.0131 +FZF N17 H171 SINGLE n 1.013 0.0120 0.876 0.0200 +FZF N26 H261 SINGLE n 1.013 0.0120 0.884 0.0200 +FZF N28 H281 SINGLE n 1.013 0.0120 0.869 0.0200 loop_ _chem_comp_angle.comp_id @@ -170,128 +240,128 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FZF C14 C15 C16 120.136 1.50 -FZF C14 C15 H151 120.431 1.50 -FZF C16 C15 H151 119.433 1.50 -FZF N26 C20 C21 108.615 1.50 -FZF N26 C20 N19 126.261 1.65 -FZF C21 C20 N19 125.125 1.50 -FZF C22 C21 C27 136.319 2.28 -FZF C22 C21 C20 106.871 1.50 -FZF C27 C21 C20 116.810 1.50 -FZF C23 C22 C25 125.238 2.24 -FZF C23 C22 C21 126.630 1.50 -FZF C25 C22 C21 108.132 1.50 -FZF O02 C01 H013 109.428 1.50 -FZF O02 C01 H011 109.428 1.50 -FZF O02 C01 H012 109.428 1.50 -FZF H013 C01 H011 109.509 1.50 -FZF H013 C01 H012 109.509 1.50 -FZF H011 C01 H012 109.509 1.50 -FZF C16 C03 C04 119.183 1.50 -FZF C16 C03 O02 117.318 1.50 -FZF C04 C03 O02 123.498 3.00 -FZF C05 C04 C03 120.248 1.50 -FZF C05 C04 H041 119.688 1.50 -FZF C03 C04 H041 120.064 1.50 -FZF C14 C05 C06 120.496 1.91 -FZF C14 C05 C04 119.167 1.50 -FZF C06 C05 C04 120.337 1.95 -FZF C05 C06 N07 118.723 1.50 -FZF C05 C06 O13 119.593 1.50 -FZF N07 C06 O13 121.683 1.50 -FZF C09 C08 N07 109.644 1.50 -FZF C09 C08 H082 109.668 1.50 -FZF C09 C08 H081 109.668 1.50 -FZF N07 C08 H082 109.562 1.50 -FZF N07 C08 H081 109.562 1.50 -FZF H082 C08 H081 108.316 1.50 -FZF O10 C09 C08 111.652 1.50 -FZF O10 C09 H092 109.195 1.50 -FZF O10 C09 H091 109.195 1.50 -FZF C08 C09 H092 109.301 1.50 -FZF C08 C09 H091 109.301 1.50 -FZF H092 C09 H091 108.175 1.50 -FZF O10 C11 C12 111.652 1.50 -FZF O10 C11 H112 109.195 1.50 -FZF O10 C11 H111 109.195 1.50 -FZF C12 C11 H112 109.301 1.50 -FZF C12 C11 H111 109.301 1.50 -FZF H112 C11 H111 108.175 1.50 -FZF C11 C12 N07 109.644 1.50 -FZF C11 C12 H121 109.668 1.50 -FZF C11 C12 H122 109.668 1.50 -FZF N07 C12 H121 109.562 1.50 -FZF N07 C12 H122 109.562 1.50 -FZF H121 C12 H122 108.316 1.50 -FZF C15 C14 C05 120.609 1.50 -FZF C15 C14 H141 119.472 1.50 -FZF C05 C14 H141 119.919 1.50 -FZF C15 C16 N17 121.062 2.70 -FZF C15 C16 C03 120.657 1.59 -FZF N17 C16 C03 118.282 3.00 -FZF N35 C18 N19 125.541 1.50 -FZF N35 C18 N17 117.387 2.95 -FZF N19 C18 N17 117.072 2.85 -FZF N24 C23 C22 178.257 1.50 -FZF C22 C25 N26 107.966 1.50 -FZF C22 C25 H251 127.335 1.50 -FZF N26 C25 H251 124.699 1.50 -FZF N28 C27 C21 122.765 2.29 -FZF N28 C27 N35 117.869 1.88 -FZF C21 C27 N35 119.366 1.50 -FZF C30 C29 N28 111.209 2.04 -FZF C30 C29 C34 110.640 1.50 -FZF C30 C29 H291 108.434 1.50 -FZF N28 C29 C34 111.209 2.04 -FZF N28 C29 H291 108.206 1.50 -FZF C34 C29 H291 108.434 1.50 -FZF C31 C30 C29 111.164 1.50 -FZF C31 C30 H301 109.472 1.50 -FZF C31 C30 H302 109.472 1.50 -FZF C29 C30 H301 109.355 1.50 -FZF C29 C30 H302 109.355 1.50 -FZF H301 C30 H302 108.076 1.50 -FZF C32 C31 C30 111.328 1.50 -FZF C32 C31 H312 109.386 1.50 -FZF C32 C31 H311 109.386 1.50 -FZF C30 C31 H312 109.340 1.50 -FZF C30 C31 H311 109.340 1.50 -FZF H312 C31 H311 108.036 1.50 -FZF C31 C32 C33 111.038 1.50 -FZF C31 C32 H322 109.386 1.50 -FZF C31 C32 H321 109.386 1.50 -FZF C33 C32 H322 109.386 1.50 -FZF C33 C32 H321 109.386 1.50 -FZF H322 C32 H321 108.036 1.50 -FZF C32 C33 C34 111.328 1.50 -FZF C32 C33 H332 109.386 1.50 -FZF C32 C33 H331 109.386 1.50 -FZF C34 C33 H332 109.340 1.50 -FZF C34 C33 H331 109.340 1.50 -FZF H332 C33 H331 108.036 1.50 -FZF C33 C34 C29 111.164 1.50 -FZF C33 C34 H341 109.472 1.50 -FZF C33 C34 H342 109.472 1.50 -FZF C29 C34 H341 109.355 1.50 -FZF C29 C34 H342 109.355 1.50 -FZF H341 C34 H342 108.076 1.50 -FZF C12 N07 C06 122.456 3.00 -FZF C12 N07 C08 112.431 1.50 -FZF C06 N07 C08 122.456 3.00 -FZF C18 N17 C16 128.841 2.10 -FZF C18 N17 H171 114.822 1.60 -FZF C16 N17 H171 116.337 2.39 -FZF C20 N19 C18 113.981 1.50 -FZF C25 N26 C20 108.416 1.50 -FZF C25 N26 H261 125.670 1.67 -FZF C20 N26 H261 125.914 1.50 -FZF C29 N28 C27 123.034 2.33 -FZF C29 N28 H281 118.624 1.57 -FZF C27 N28 H281 118.342 1.52 -FZF C27 N35 C18 119.177 1.50 -FZF C03 O02 C01 117.777 1.50 -FZF C11 O10 C09 109.829 1.50 +FZF C14 C15 C16 120.226 1.50 +FZF C14 C15 H151 120.321 1.50 +FZF C16 C15 H151 119.454 1.50 +FZF N26 C20 C21 108.481 1.50 +FZF N26 C20 N19 126.330 2.85 +FZF C21 C20 N19 125.189 1.50 +FZF C22 C21 C27 135.930 3.00 +FZF C22 C21 C20 107.238 1.51 +FZF C27 C21 C20 116.832 1.50 +FZF C23 C22 C25 126.182 3.00 +FZF C23 C22 C21 126.035 2.00 +FZF C25 C22 C21 107.783 1.50 +FZF O02 C01 H013 109.437 1.50 +FZF O02 C01 H011 109.437 1.50 +FZF O02 C01 H012 109.437 1.50 +FZF H013 C01 H011 109.501 1.55 +FZF H013 C01 H012 109.501 1.55 +FZF H011 C01 H012 109.501 1.55 +FZF C16 C03 C04 119.242 2.05 +FZF C16 C03 O02 115.586 1.50 +FZF C04 C03 O02 125.172 1.50 +FZF C05 C04 C03 120.298 1.50 +FZF C05 C04 H041 119.773 1.50 +FZF C03 C04 H041 119.929 1.50 +FZF C14 C05 C06 120.480 3.00 +FZF C14 C05 C04 119.172 1.50 +FZF C06 C05 C04 120.349 3.00 +FZF C05 C06 N07 118.176 1.50 +FZF C05 C06 O13 119.486 2.03 +FZF N07 C06 O13 122.338 1.50 +FZF C09 C08 N07 109.651 1.50 +FZF C09 C08 H082 109.683 1.50 +FZF C09 C08 H081 109.683 1.50 +FZF N07 C08 H082 109.641 1.50 +FZF N07 C08 H081 109.641 1.50 +FZF H082 C08 H081 108.330 1.71 +FZF O10 C09 C08 111.608 1.50 +FZF O10 C09 H092 109.192 1.50 +FZF O10 C09 H091 109.192 1.50 +FZF C08 C09 H092 109.319 1.50 +FZF C08 C09 H091 109.319 1.50 +FZF H092 C09 H091 108.237 1.54 +FZF O10 C11 C12 111.608 1.50 +FZF O10 C11 H112 109.192 1.50 +FZF O10 C11 H111 109.192 1.50 +FZF C12 C11 H112 109.319 1.50 +FZF C12 C11 H111 109.319 1.50 +FZF H112 C11 H111 108.237 1.54 +FZF C11 C12 N07 109.651 1.50 +FZF C11 C12 H121 109.683 1.50 +FZF C11 C12 H122 109.683 1.50 +FZF N07 C12 H121 109.641 1.50 +FZF N07 C12 H122 109.641 1.50 +FZF H121 C12 H122 108.330 1.71 +FZF C15 C14 C05 120.574 1.50 +FZF C15 C14 H141 119.500 1.50 +FZF C05 C14 H141 119.926 1.50 +FZF C15 C16 N17 121.457 3.00 +FZF C15 C16 C03 120.489 2.95 +FZF N17 C16 C03 118.054 3.00 +FZF N35 C18 N19 125.457 1.50 +FZF N35 C18 N17 116.565 3.00 +FZF N19 C18 N17 117.977 3.00 +FZF N24 C23 C22 180.000 3.00 +FZF C22 C25 N26 108.020 3.00 +FZF C22 C25 H251 126.343 3.00 +FZF N26 C25 H251 125.637 1.50 +FZF N28 C27 C21 123.003 1.50 +FZF N28 C27 N35 117.600 3.00 +FZF C21 C27 N35 119.396 1.50 +FZF C30 C29 N28 110.857 3.00 +FZF C30 C29 C34 110.455 1.50 +FZF C30 C29 H291 108.398 1.50 +FZF N28 C29 C34 110.857 3.00 +FZF N28 C29 H291 108.403 1.50 +FZF C34 C29 H291 108.398 1.50 +FZF C31 C30 C29 111.079 1.50 +FZF C31 C30 H301 109.465 1.50 +FZF C31 C30 H302 109.465 1.50 +FZF C29 C30 H301 109.322 1.50 +FZF C29 C30 H302 109.322 1.50 +FZF H301 C30 H302 108.064 1.50 +FZF C32 C31 C30 111.327 1.50 +FZF C32 C31 H312 109.360 1.50 +FZF C32 C31 H311 109.360 1.50 +FZF C30 C31 H312 109.346 1.50 +FZF C30 C31 H311 109.346 1.50 +FZF H312 C31 H311 108.037 1.50 +FZF C31 C32 C33 111.147 2.99 +FZF C31 C32 H322 109.360 1.50 +FZF C31 C32 H321 109.360 1.50 +FZF C33 C32 H322 109.360 1.50 +FZF C33 C32 H321 109.360 1.50 +FZF H322 C32 H321 108.037 1.50 +FZF C32 C33 C34 111.327 1.50 +FZF C32 C33 H332 109.360 1.50 +FZF C32 C33 H331 109.360 1.50 +FZF C34 C33 H332 109.346 1.50 +FZF C34 C33 H331 109.346 1.50 +FZF H332 C33 H331 108.037 1.50 +FZF C33 C34 C29 111.079 1.50 +FZF C33 C34 H341 109.465 1.50 +FZF C33 C34 H342 109.465 1.50 +FZF C29 C34 H341 109.322 1.50 +FZF C29 C34 H342 109.322 1.50 +FZF H341 C34 H342 108.064 1.50 +FZF C12 N07 C06 123.027 3.00 +FZF C12 N07 C08 113.947 1.50 +FZF C06 N07 C08 123.027 3.00 +FZF C18 N17 C16 129.021 3.00 +FZF C18 N17 H171 114.915 1.50 +FZF C16 N17 H171 116.064 3.00 +FZF C20 N19 C18 113.975 1.50 +FZF C25 N26 C20 108.473 1.50 +FZF C25 N26 H261 126.012 1.50 +FZF C20 N26 H261 125.520 1.50 +FZF C29 N28 C27 124.983 2.63 +FZF C29 N28 H281 117.320 3.00 +FZF C27 N28 H281 117.696 3.00 +FZF C27 N35 C18 119.150 1.50 +FZF C03 O02 C01 117.766 1.50 +FZF C11 O10 C09 109.840 1.50 loop_ _chem_comp_tor.comp_id @@ -303,43 +373,42 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FZF const_sp2_sp2_1 C05 C14 C15 C16 0.000 5.0 2 -FZF const_54 C14 C15 C16 N17 180.000 10.0 2 -FZF sp3_sp3_10 C08 C09 O10 C11 -60.000 10.0 3 -FZF sp3_sp3_16 O10 C11 C12 N07 -60.000 10.0 3 -FZF sp3_sp3_13 C12 C11 O10 C09 60.000 10.0 3 -FZF sp2_sp3_4 C06 N07 C12 C11 180.000 10.0 6 -FZF sp2_sp2_9 C15 C16 N17 C18 180.000 5.0 2 -FZF sp2_sp2_5 N35 C18 N17 C16 180.000 5.0 2 -FZF const_34 N17 C18 N19 C20 180.000 10.0 2 -FZF const_32 N17 C18 N35 C27 180.000 10.0 2 -FZF const_39 C22 C25 N26 C20 0.000 10.0 2 -FZF sp2_sp2_1 C21 C27 N28 C29 180.000 5.0 2 -FZF const_30 N28 C27 N35 C18 180.000 10.0 2 -FZF sp3_sp3_31 N28 C29 C30 C31 180.000 10.0 3 -FZF sp3_sp3_73 N28 C29 C34 C33 60.000 10.0 3 -FZF sp2_sp3_8 C27 N28 C29 C30 120.000 10.0 6 -FZF const_21 N26 C20 C21 C22 0.000 10.0 2 -FZF const_52 N26 C20 N19 C18 180.000 10.0 2 -FZF const_35 C21 C20 N26 C25 0.000 10.0 2 -FZF sp3_sp3_34 C29 C30 C31 C32 -60.000 10.0 3 -FZF sp3_sp3_43 C30 C31 C32 C33 60.000 10.0 3 -FZF sp3_sp3_52 C31 C32 C33 C34 -60.000 10.0 3 -FZF sp3_sp3_61 C32 C33 C34 C29 60.000 10.0 3 -FZF const_28 C22 C21 C27 N28 0.000 10.0 2 -FZF const_50 C27 C21 C22 C23 0.000 10.0 2 -FZF other_tor_1 N24 C23 C22 C25 90.000 10.0 1 -FZF const_45 C23 C22 C25 N26 180.000 10.0 2 -FZF sp3_sp3_80 H013 C01 O02 C03 -60.000 10.0 3 -FZF const_20 O02 C03 C16 N17 0.000 10.0 2 -FZF sp2_sp2_17 C16 C03 O02 C01 180.000 5.0 2 -FZF const_15 O02 C03 C04 C05 180.000 10.0 2 -FZF const_10 C03 C04 C05 C06 180.000 10.0 2 -FZF const_sp2_sp2_7 C06 C05 C14 C15 180.000 5.0 2 -FZF sp2_sp2_14 C14 C05 C06 O13 0.000 5.0 2 -FZF sp2_sp2_21 O13 C06 N07 C12 0.000 5.0 2 -FZF sp3_sp3_1 N07 C08 C09 O10 60.000 10.0 3 -FZF sp2_sp3_16 C06 N07 C08 C09 180.000 10.0 6 +FZF const_0 C05 C14 C15 C16 0.000 0.0 1 +FZF const_1 C14 C15 C16 N17 180.000 0.0 1 +FZF sp3_sp3_1 C08 C09 O10 C11 -60.000 10.0 3 +FZF sp3_sp3_2 O10 C11 C12 N07 -60.000 10.0 3 +FZF sp3_sp3_3 C12 C11 O10 C09 60.000 10.0 3 +FZF sp2_sp3_1 C06 N07 C12 C11 180.000 20.0 6 +FZF sp2_sp2_1 C15 C16 N17 C18 180.000 5.0 2 +FZF sp2_sp2_2 N35 C18 N17 C16 180.000 5.0 2 +FZF const_2 N17 C18 N19 C20 180.000 0.0 1 +FZF const_3 N17 C18 N35 C27 180.000 0.0 1 +FZF const_4 C22 C25 N26 C20 0.000 0.0 1 +FZF sp2_sp2_3 C21 C27 N28 C29 180.000 5.0 2 +FZF const_5 N28 C27 N35 C18 180.000 0.0 1 +FZF sp3_sp3_4 N28 C29 C30 C31 180.000 10.0 3 +FZF sp3_sp3_5 N28 C29 C34 C33 60.000 10.0 3 +FZF sp2_sp3_2 C27 N28 C29 C30 120.000 20.0 6 +FZF const_6 N26 C20 C21 C22 0.000 0.0 1 +FZF const_7 N26 C20 N19 C18 180.000 0.0 1 +FZF const_8 C21 C20 N26 C25 0.000 0.0 1 +FZF sp3_sp3_6 C29 C30 C31 C32 -60.000 10.0 3 +FZF sp3_sp3_7 C30 C31 C32 C33 60.000 10.0 3 +FZF sp3_sp3_8 C31 C32 C33 C34 -60.000 10.0 3 +FZF sp3_sp3_9 C32 C33 C34 C29 60.000 10.0 3 +FZF const_9 C22 C21 C27 N28 0.000 0.0 1 +FZF const_10 C27 C21 C22 C23 0.000 0.0 1 +FZF const_11 C23 C22 C25 N26 180.000 0.0 1 +FZF sp2_sp3_3 H013 C01 O02 C03 -60.000 20.0 3 +FZF const_12 O02 C03 C16 N17 0.000 0.0 1 +FZF sp2_sp2_4 C16 C03 O02 C01 180.000 5.0 2 +FZF const_13 O02 C03 C04 C05 180.000 0.0 1 +FZF const_14 C03 C04 C05 C06 180.000 0.0 1 +FZF const_15 C06 C05 C14 C15 180.000 0.0 1 +FZF sp2_sp2_5 C14 C05 C06 O13 0.000 5.0 2 +FZF sp2_sp2_6 O13 C06 N07 C12 0.000 5.0 2 +FZF sp3_sp3_10 N07 C08 C09 O10 60.000 10.0 3 +FZF sp2_sp3_4 C06 N07 C08 C09 180.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -356,44 +425,89 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FZF plan-1 C18 0.020 -FZF plan-1 C20 0.020 -FZF plan-1 C21 0.020 -FZF plan-1 C22 0.020 -FZF plan-1 C23 0.020 -FZF plan-1 C25 0.020 -FZF plan-1 C27 0.020 -FZF plan-1 H251 0.020 -FZF plan-1 H261 0.020 -FZF plan-1 N17 0.020 -FZF plan-1 N19 0.020 -FZF plan-1 N26 0.020 -FZF plan-1 N28 0.020 -FZF plan-1 N35 0.020 -FZF plan-2 C03 0.020 -FZF plan-2 C04 0.020 -FZF plan-2 C05 0.020 -FZF plan-2 C06 0.020 -FZF plan-2 C14 0.020 -FZF plan-2 C15 0.020 -FZF plan-2 C16 0.020 -FZF plan-2 H041 0.020 -FZF plan-2 H141 0.020 -FZF plan-2 H151 0.020 -FZF plan-2 N17 0.020 -FZF plan-2 O02 0.020 -FZF plan-3 C05 0.020 -FZF plan-3 C06 0.020 -FZF plan-3 N07 0.020 -FZF plan-3 O13 0.020 -FZF plan-4 C16 0.020 -FZF plan-4 C18 0.020 -FZF plan-4 H171 0.020 -FZF plan-4 N17 0.020 -FZF plan-5 C27 0.020 -FZF plan-5 C29 0.020 -FZF plan-5 H281 0.020 -FZF plan-5 N28 0.020 +FZF plan-1 C03 0.020 +FZF plan-1 C04 0.020 +FZF plan-1 C05 0.020 +FZF plan-1 C06 0.020 +FZF plan-1 C14 0.020 +FZF plan-1 C15 0.020 +FZF plan-1 C16 0.020 +FZF plan-1 H041 0.020 +FZF plan-1 H141 0.020 +FZF plan-1 H151 0.020 +FZF plan-1 N17 0.020 +FZF plan-1 O02 0.020 +FZF plan-2 C18 0.020 +FZF plan-2 C20 0.020 +FZF plan-2 C21 0.020 +FZF plan-2 C22 0.020 +FZF plan-2 C27 0.020 +FZF plan-2 N17 0.020 +FZF plan-2 N19 0.020 +FZF plan-2 N26 0.020 +FZF plan-2 N28 0.020 +FZF plan-2 N35 0.020 +FZF plan-3 C20 0.020 +FZF plan-3 C21 0.020 +FZF plan-3 C22 0.020 +FZF plan-3 C23 0.020 +FZF plan-3 C25 0.020 +FZF plan-3 C27 0.020 +FZF plan-3 H251 0.020 +FZF plan-3 H261 0.020 +FZF plan-3 N19 0.020 +FZF plan-3 N26 0.020 +FZF plan-4 C05 0.020 +FZF plan-4 C06 0.020 +FZF plan-4 N07 0.020 +FZF plan-4 O13 0.020 +FZF plan-5 C06 0.020 +FZF plan-5 C08 0.020 +FZF plan-5 C12 0.020 +FZF plan-5 N07 0.020 +FZF plan-6 C16 0.020 +FZF plan-6 C18 0.020 +FZF plan-6 H171 0.020 +FZF plan-6 N17 0.020 +FZF plan-7 C27 0.020 +FZF plan-7 C29 0.020 +FZF plan-7 H281 0.020 +FZF plan-7 N28 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FZF ring-1 C15 YES +FZF ring-1 C03 YES +FZF ring-1 C04 YES +FZF ring-1 C05 YES +FZF ring-1 C14 YES +FZF ring-1 C16 YES +FZF ring-2 C08 NO +FZF ring-2 C09 NO +FZF ring-2 C11 NO +FZF ring-2 C12 NO +FZF ring-2 N07 NO +FZF ring-2 O10 NO +FZF ring-3 C20 YES +FZF ring-3 C21 YES +FZF ring-3 C18 YES +FZF ring-3 C27 YES +FZF ring-3 N19 YES +FZF ring-3 N35 YES +FZF ring-4 C20 YES +FZF ring-4 C21 YES +FZF ring-4 C22 YES +FZF ring-4 C25 YES +FZF ring-4 N26 YES +FZF ring-5 C29 NO +FZF ring-5 C30 NO +FZF ring-5 C31 NO +FZF ring-5 C32 NO +FZF ring-5 C33 NO +FZF ring-5 C34 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -401,19 +515,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -FZF InChI InChI 1.03 InChI=1S/C25H29N7O3/c1-34-20-13-16(24(33)32-9-11-35-12-10-32)7-8-19(20)29-25-30-22-21(17(14-26)15-27-22)23(31-25)28-18-5-3-2-4-6-18/h7-8,13,15,18H,2-6,9-12H2,1H3,(H3,27,28,29,30,31) -FZF InChIKey InChI 1.03 IOKQAXDJAARNRZ-UHFFFAOYSA-N -FZF SMILES_CANONICAL CACTVS 3.385 COc1cc(ccc1Nc2nc3[nH]cc(C#N)c3c(NC4CCCCC4)n2)C(=O)N5CCOCC5 -FZF SMILES CACTVS 3.385 COc1cc(ccc1Nc2nc3[nH]cc(C#N)c3c(NC4CCCCC4)n2)C(=O)N5CCOCC5 -FZF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 COc1cc(ccc1Nc2nc3c(c(c[nH]3)C#N)c(n2)NC4CCCCC4)C(=O)N5CCOCC5 -FZF SMILES "OpenEye OEToolkits" 2.0.7 COc1cc(ccc1Nc2nc3c(c(c[nH]3)C#N)c(n2)NC4CCCCC4)C(=O)N5CCOCC5 +FZF InChI InChI 1.03 "InChI=1S/C25H29N7O3/c1-34-20-13-16(24(33)32-9-11-35-12-10-32)7-8-19(20)29-25-30-22-21(17(14-26)15-27-22)23(31-25)28-18-5-3-2-4-6-18/h7-8,13,15,18H,2-6,9-12H2,1H3,(H3,27,28,29,30,31)" +FZF InChIKey InChI 1.03 IOKQAXDJAARNRZ-UHFFFAOYSA-N +FZF SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1Nc2nc3[nH]cc(C#N)c3c(NC4CCCCC4)n2)C(=O)N5CCOCC5" +FZF SMILES CACTVS 3.385 "COc1cc(ccc1Nc2nc3[nH]cc(C#N)c3c(NC4CCCCC4)n2)C(=O)N5CCOCC5" +FZF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1Nc2nc3c(c(c[nH]3)C#N)c(n2)NC4CCCCC4)C(=O)N5CCOCC5" +FZF SMILES "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1Nc2nc3c(c(c[nH]3)C#N)c(n2)NC4CCCCC4)C(=O)N5CCOCC5" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FZF acedrg 243 "dictionary generator" -FZF acedrg_database 11 "data source" -FZF rdkit 2017.03.2 "Chemoinformatics tool" -FZF refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FZF acedrg 326 "dictionary generator" +FZF acedrg_database 12 "data source" +FZF rdkit 2023.03.3 "Chemoinformatics tool" +FZF servalcat 0.4.120 'optimization tool' diff --git a/f/FZL.cif b/f/FZL.cif index 2d1f6a0b5..680d71926 100644 --- a/f/FZL.cif +++ b/f/FZL.cif @@ -7,153 +7,219 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FZL FZL 4-(cyclohexylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile NON-POLYMER 60 33 . +FZL FZL "4-(cyclohexylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" NON-POLYMER 60 33 . data_comp_FZL loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FZL C10 C CH2 0 -2.321 40.916 7.489 -FZL C12 C CR16 0 -1.056 38.510 8.796 -FZL C14 C CR6 0 -0.442 36.218 8.353 -FZL C16 C CR6 0 0.605 34.548 9.902 -FZL C19 C CR56 0 2.196 33.928 12.019 -FZL C20 C CR5 0 2.842 33.200 13.074 -FZL N26 N NH1 0 2.976 36.260 11.967 -FZL C27 C CH1 0 2.834 37.668 11.598 -FZL C31 C CH2 0 3.913 39.937 11.615 -FZL C32 C CH2 0 4.040 38.475 12.043 -FZL C18 C CR56 0 1.329 32.995 11.393 -FZL C23 C CR15 0 2.359 31.906 13.047 -FZL C25 C CR6 0 2.197 35.242 11.479 -FZL C28 C CH2 0 1.564 38.276 12.166 -FZL C01 C CH3 0 -0.224 35.475 4.781 -FZL C03 C CR6 0 -0.327 36.492 6.979 -FZL C04 C CR16 0 -0.583 37.790 6.536 -FZL C05 C CR6 0 -0.946 38.790 7.438 -FZL C07 C CR5 0 -0.441 40.800 6.068 -FZL C08 C CH2 0 -1.218 42.013 5.634 -FZL C09 C CH2 0 -2.298 42.198 6.685 -FZL C13 C CR16 0 -0.811 37.229 9.251 -FZL C21 C CSP 0 3.806 33.694 13.997 -FZL C29 C CH2 0 1.415 39.737 11.743 -FZL C30 C CH2 0 2.631 40.560 12.136 -FZL N06 N NR5 0 -1.201 40.114 6.975 -FZL N15 N NH1 0 -0.174 34.918 8.848 -FZL N17 N NRD6 0 0.529 33.268 10.346 -FZL N22 N NSP 0 4.562 34.097 14.763 -FZL N24 N NR5 0 1.449 31.795 12.030 -FZL N33 N NRD6 0 1.402 35.506 10.425 -FZL O02 O O2 0 0.045 35.443 6.182 -FZL O11 O O 0 0.672 40.477 5.696 -FZL H1 H H 0 -2.199 41.101 8.433 -FZL H2 H H 0 -3.158 40.442 7.366 -FZL H3 H H 0 -1.300 39.182 9.403 -FZL H4 H H 0 3.604 36.052 12.534 -FZL H5 H H 0 2.786 37.723 10.615 -FZL H6 H H 0 3.925 39.990 10.634 -FZL H7 H H 0 4.682 40.443 11.955 -FZL H8 H H 0 4.121 38.426 13.019 -FZL H9 H H 0 4.852 38.089 11.651 -FZL H10 H H 0 2.600 31.200 13.621 -FZL H11 H H 0 1.587 38.220 13.145 -FZL H12 H H 0 0.787 37.766 11.851 -FZL H13 H H 0 0.347 36.138 4.358 -FZL H14 H H 0 -1.155 35.707 4.633 -FZL H15 H H 0 -0.042 34.602 4.398 -FZL H16 H H 0 -0.508 37.992 5.622 -FZL H17 H H 0 -1.611 41.868 4.750 -FZL H18 H H 0 -0.633 42.795 5.594 -FZL H19 H H 0 -3.165 42.353 6.260 -FZL H20 H H 0 -2.089 42.961 7.259 -FZL H21 H H 0 -0.880 37.031 10.171 -FZL H22 H H 0 0.615 40.118 12.167 -FZL H23 H H 0 1.293 39.783 10.770 -FZL H24 H H 0 2.540 41.467 11.775 -FZL H25 H H 0 2.676 40.626 13.114 -FZL H26 H H 0 -0.558 34.258 8.420 -FZL H27 H H 0 1.008 31.058 11.821 +FZL C10 C1 C CH2 0 -2.139 41.039 7.636 +FZL C12 C2 C CR16 0 -0.730 38.638 8.723 +FZL C14 C3 C CR6 0 -0.231 36.310 8.324 +FZL C16 C4 C CR6 0 0.746 34.549 9.898 +FZL C19 C5 C CR56 0 2.180 33.869 12.099 +FZL C20 C6 C CR5 0 2.764 33.111 13.168 +FZL N26 N1 N NH1 0 2.812 36.242 12.260 +FZL C27 C7 C CH1 0 2.832 37.652 11.856 +FZL C31 C8 C CH2 0 4.096 39.859 11.826 +FZL C32 C9 C CH2 0 4.121 38.378 12.236 +FZL C18 C10 C CR56 0 1.433 32.941 11.330 +FZL C23 C11 C CR15 0 2.356 31.798 13.005 +FZL C25 C12 C CR6 0 2.157 35.206 11.642 +FZL C28 C13 C CH2 0 1.610 38.360 12.441 +FZL C01 C14 C CH3 0 -0.289 35.317 4.780 +FZL C03 C15 C CR6 0 -0.445 36.477 6.947 +FZL C04 C16 C CR16 0 -0.748 37.757 6.484 +FZL C05 C17 C CR6 0 -0.946 38.822 7.363 +FZL C07 C18 C CR5 0 -0.830 40.718 5.707 +FZL C08 C19 C CH2 0 -1.413 42.105 5.631 +FZL C09 C20 C CH2 0 -2.550 42.094 6.631 +FZL C13 C21 C CR16 0 -0.415 37.388 9.203 +FZL C21 C22 C CSP 0 3.600 33.598 14.209 +FZL C29 C23 C CH2 0 1.542 39.838 12.030 +FZL C30 C24 C CH2 0 2.848 40.585 12.340 +FZL N06 N2 N NH0 0 -1.240 40.143 6.886 +FZL N15 N3 N NH1 0 0.093 34.993 8.777 +FZL N17 N4 N N20 0 0.727 33.243 10.222 +FZL N22 N5 N NSP 0 4.273 33.990 15.045 +FZL N24 N6 N NH1 0 1.559 31.706 11.897 +FZL N33 N7 N N20 0 1.454 35.486 10.538 +FZL O02 O1 O O 0 -0.246 35.329 6.212 +FZL O11 O2 O O 0 -0.093 40.202 4.886 +FZL H1 H1 H H 0 -2.918 40.547 7.971 +FZL H2 H2 H H 0 -1.670 41.442 8.397 +FZL H3 H3 H H 0 -0.828 39.348 9.326 +FZL H4 H4 H H 0 3.253 36.041 12.981 +FZL H5 H5 H H 0 2.756 37.684 10.874 +FZL H6 H6 H H 0 4.127 39.925 10.846 +FZL H7 H7 H H 0 4.896 40.305 12.181 +FZL H8 H8 H H 0 4.878 37.935 11.796 +FZL H9 H9 H H 0 4.257 38.312 13.205 +FZL H10 H10 H H 0 2.591 31.084 13.566 +FZL H11 H11 H H 0 1.638 38.297 13.420 +FZL H12 H12 H H 0 0.799 37.903 12.135 +FZL H13 H13 H H 0 -1.167 35.600 4.479 +FZL H14 H14 H H 0 -0.112 34.417 4.461 +FZL H15 H15 H H 0 0.386 35.922 4.430 +FZL H16 H16 H H 0 -0.891 37.889 5.562 +FZL H17 H17 H H 0 -1.739 42.291 4.728 +FZL H18 H18 H H 0 -0.739 42.774 5.871 +FZL H19 H19 H H 0 -3.392 41.856 6.198 +FZL H20 H20 H H 0 -2.646 42.966 7.058 +FZL H21 H21 H H 0 -0.290 37.261 10.126 +FZL H22 H22 H H 0 0.801 40.271 12.508 +FZL H23 H23 H H 0 1.355 39.899 11.067 +FZL H24 H24 H H 0 2.808 41.479 11.934 +FZL H25 H25 H H 0 2.924 40.703 13.312 +FZL H26 H26 H H 0 -0.181 34.353 8.240 +FZL H27 H27 H H 0 1.182 30.966 11.593 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FZL C10 C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(H)2{1|O<1>,2|C<3>,2|H<1>} +FZL C12 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +FZL C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NC[6a]H){1|C<3>,2|H<1>} +FZL C16 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(NC[6a]H){1|C<3>,2|N<3>} +FZL C19 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]N){1|C<3>,2|H<1>} +FZL C20 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN){1|H<1>,1|N<3>,2|N<2>} +FZL N26 N(C[6a]C[5a,6a]N[6a])(C[6]C[6]2H)(H) +FZL C27 C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|C<4>,4|H<1>} +FZL C31 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<3>,3|H<1>} +FZL C32 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,4|H<1>} +FZL C18 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<2>,1|H<1>,1|N<2>,2|N<3>} +FZL C23 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>} +FZL C25 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NC[6]H){1|C<2>,1|C<3>,1|N<2>,2|N<3>} +FZL C28 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,4|H<1>} +FZL C01 C(OC[6a])(H)3 +FZL C03 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(OC){1|C<3>,1|H<1>,1|N<3>} +FZL C04 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +FZL C05 C[6a](C[6a]C[6a]H)2(N[5]C[5]2){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>} +FZL C07 C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){2|C<3>,4|H<1>} +FZL C08 C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<3>,2|H<1>} +FZL C09 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,1|O<1>} +FZL C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|N<3>,1|O<2>} +FZL C21 C(C[5a]C[5a,6a]C[5a])(N) +FZL C29 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<3>,3|H<1>} +FZL C30 C[6](C[6]C[6]HH)2(H)2{1|C<4>,4|H<1>} +FZL N06 N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O){2|C<3>,6|H<1>} +FZL N15 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +FZL N17 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){1|H<1>,3|C<3>} +FZL N22 N(CC[5a]) +FZL N24 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|C<2>,2|C<3>} +FZL N33 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]N){2|C<3>} +FZL O02 O(C[6a]C[6a]2)(CH3) +FZL O11 O(C[5]C[5]N[5]) +FZL H1 H(C[5]C[5]N[5]H) +FZL H2 H(C[5]C[5]N[5]H) +FZL H3 H(C[6a]C[6a]2) +FZL H4 H(NC[6a]C[6]) +FZL H5 H(C[6]C[6]2N) +FZL H6 H(C[6]C[6]2H) +FZL H7 H(C[6]C[6]2H) +FZL H8 H(C[6]C[6]2H) +FZL H9 H(C[6]C[6]2H) +FZL H10 H(C[5a]C[5a]N[5a]) +FZL H11 H(C[6]C[6]2H) +FZL H12 H(C[6]C[6]2H) +FZL H13 H(CHHO) +FZL H14 H(CHHO) +FZL H15 H(CHHO) +FZL H16 H(C[6a]C[6a]2) +FZL H17 H(C[5]C[5]2H) +FZL H18 H(C[5]C[5]2H) +FZL H19 H(C[5]C[5]2H) +FZL H20 H(C[5]C[5]2H) +FZL H21 H(C[6a]C[6a]2) +FZL H22 H(C[6]C[6]2H) +FZL H23 H(C[6]C[6]2H) +FZL H24 H(C[6]C[6]2H) +FZL H25 H(C[6]C[6]2H) +FZL H26 H(NC[6a]2) +FZL H27 H(N[5a]C[5a,6a]C[5a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FZL C07 O11 DOUBLE n 1.216 0.0100 1.216 0.0100 -FZL C01 O02 SINGLE n 1.424 0.0117 1.424 0.0117 -FZL C07 C08 SINGLE n 1.505 0.0100 1.505 0.0100 -FZL C08 C09 SINGLE n 1.518 0.0113 1.518 0.0113 -FZL C07 N06 SINGLE n 1.364 0.0121 1.364 0.0121 -FZL C03 O02 SINGLE n 1.363 0.0100 1.363 0.0100 -FZL C03 C04 DOUBLE y 1.385 0.0101 1.385 0.0101 -FZL C04 C05 SINGLE y 1.387 0.0108 1.387 0.0108 -FZL C10 C09 SINGLE n 1.513 0.0100 1.513 0.0100 -FZL C05 N06 SINGLE n 1.420 0.0100 1.420 0.0100 +FZL C07 O11 DOUBLE n 1.217 0.0100 1.217 0.0100 +FZL C01 O02 SINGLE n 1.424 0.0142 1.424 0.0142 +FZL C07 C08 SINGLE n 1.506 0.0100 1.506 0.0100 +FZL C08 C09 SINGLE n 1.518 0.0111 1.518 0.0111 +FZL C07 N06 SINGLE n 1.361 0.0120 1.361 0.0120 +FZL C03 O02 SINGLE n 1.361 0.0133 1.361 0.0133 +FZL C03 C04 DOUBLE y 1.384 0.0100 1.384 0.0100 +FZL C04 C05 SINGLE y 1.388 0.0100 1.388 0.0100 +FZL C10 C09 SINGLE n 1.517 0.0100 1.517 0.0100 +FZL C05 N06 SINGLE n 1.419 0.0100 1.419 0.0100 FZL C10 N06 SINGLE n 1.468 0.0100 1.468 0.0100 -FZL C14 C03 SINGLE y 1.399 0.0100 1.399 0.0100 -FZL C12 C05 DOUBLE y 1.387 0.0100 1.387 0.0100 -FZL C14 N15 SINGLE n 1.412 0.0100 1.412 0.0100 -FZL C14 C13 DOUBLE y 1.395 0.0130 1.395 0.0130 +FZL C14 C03 SINGLE y 1.401 0.0100 1.401 0.0100 +FZL C12 C05 DOUBLE y 1.387 0.0101 1.387 0.0101 +FZL C14 N15 SINGLE n 1.401 0.0178 1.401 0.0178 +FZL C14 C13 DOUBLE y 1.402 0.0130 1.402 0.0130 FZL C12 C13 SINGLE y 1.381 0.0100 1.381 0.0100 -FZL C16 N15 SINGLE n 1.353 0.0130 1.353 0.0130 -FZL C16 N17 DOUBLE y 1.340 0.0177 1.340 0.0177 -FZL C16 N33 SINGLE y 1.343 0.0119 1.343 0.0119 -FZL C18 N17 SINGLE y 1.341 0.0100 1.341 0.0100 -FZL C25 N33 DOUBLE y 1.343 0.0100 1.343 0.0100 +FZL C16 N15 SINGLE n 1.364 0.0100 1.364 0.0100 +FZL C16 N17 DOUBLE y 1.342 0.0166 1.342 0.0166 +FZL C16 N33 SINGLE y 1.338 0.0100 1.338 0.0100 +FZL C18 N17 SINGLE y 1.347 0.0100 1.347 0.0100 +FZL C25 N33 DOUBLE y 1.339 0.0118 1.339 0.0118 FZL C18 N24 SINGLE y 1.363 0.0100 1.363 0.0100 -FZL C19 C18 DOUBLE y 1.417 0.0153 1.417 0.0153 -FZL C19 C25 SINGLE y 1.415 0.0101 1.415 0.0101 -FZL N26 C25 SINGLE n 1.351 0.0200 1.351 0.0200 -FZL C27 C32 SINGLE n 1.516 0.0100 1.516 0.0100 -FZL N26 C27 SINGLE n 1.457 0.0100 1.457 0.0100 -FZL C27 C28 SINGLE n 1.516 0.0100 1.516 0.0100 -FZL C23 N24 SINGLE y 1.364 0.0124 1.364 0.0124 -FZL C31 C32 SINGLE n 1.527 0.0100 1.527 0.0100 -FZL C19 C20 SINGLE y 1.438 0.0100 1.438 0.0100 -FZL C31 C30 SINGLE n 1.515 0.0126 1.515 0.0126 -FZL C28 C29 SINGLE n 1.527 0.0100 1.527 0.0100 -FZL C29 C30 SINGLE n 1.516 0.0136 1.516 0.0136 -FZL C20 C23 DOUBLE y 1.379 0.0200 1.379 0.0200 -FZL C20 C21 SINGLE n 1.423 0.0100 1.423 0.0100 -FZL C21 N22 TRIPLE n 1.149 0.0200 1.149 0.0200 -FZL C10 H1 SINGLE n 1.089 0.0100 0.970 0.0100 -FZL C10 H2 SINGLE n 1.089 0.0100 0.970 0.0100 -FZL C12 H3 SINGLE n 1.082 0.0130 0.939 0.0114 -FZL N26 H4 SINGLE n 1.016 0.0100 0.873 0.0200 -FZL C27 H5 SINGLE n 1.089 0.0100 0.986 0.0100 -FZL C31 H6 SINGLE n 1.089 0.0100 0.982 0.0131 -FZL C31 H7 SINGLE n 1.089 0.0100 0.982 0.0131 -FZL C32 H8 SINGLE n 1.089 0.0100 0.981 0.0121 -FZL C32 H9 SINGLE n 1.089 0.0100 0.981 0.0121 -FZL C23 H10 SINGLE n 1.082 0.0130 0.941 0.0142 -FZL C28 H11 SINGLE n 1.089 0.0100 0.981 0.0121 -FZL C28 H12 SINGLE n 1.089 0.0100 0.981 0.0121 -FZL C01 H13 SINGLE n 1.089 0.0100 0.971 0.0157 -FZL C01 H14 SINGLE n 1.089 0.0100 0.971 0.0157 -FZL C01 H15 SINGLE n 1.089 0.0100 0.971 0.0157 -FZL C04 H16 SINGLE n 1.082 0.0130 0.939 0.0104 -FZL C08 H17 SINGLE n 1.089 0.0100 0.978 0.0150 -FZL C08 H18 SINGLE n 1.089 0.0100 0.978 0.0150 -FZL C09 H19 SINGLE n 1.089 0.0100 0.978 0.0200 -FZL C09 H20 SINGLE n 1.089 0.0100 0.978 0.0200 -FZL C13 H21 SINGLE n 1.082 0.0130 0.944 0.0193 -FZL C29 H22 SINGLE n 1.089 0.0100 0.982 0.0131 -FZL C29 H23 SINGLE n 1.089 0.0100 0.982 0.0131 -FZL C30 H24 SINGLE n 1.089 0.0100 0.981 0.0138 -FZL C30 H25 SINGLE n 1.089 0.0100 0.981 0.0138 -FZL N15 H26 SINGLE n 1.016 0.0100 0.874 0.0200 -FZL N24 H27 SINGLE n 1.016 0.0100 0.883 0.0200 +FZL C19 C18 DOUBLE y 1.419 0.0163 1.419 0.0163 +FZL C19 C25 SINGLE y 1.413 0.0100 1.413 0.0100 +FZL N26 C25 SINGLE n 1.345 0.0188 1.345 0.0188 +FZL C27 C32 SINGLE n 1.519 0.0100 1.519 0.0100 +FZL N26 C27 SINGLE n 1.458 0.0107 1.458 0.0107 +FZL C27 C28 SINGLE n 1.519 0.0100 1.519 0.0100 +FZL C23 N24 SINGLE y 1.365 0.0124 1.365 0.0124 +FZL C31 C32 SINGLE n 1.528 0.0111 1.528 0.0111 +FZL C19 C20 SINGLE y 1.436 0.0100 1.436 0.0100 +FZL C31 C30 SINGLE n 1.514 0.0182 1.514 0.0182 +FZL C28 C29 SINGLE n 1.528 0.0111 1.528 0.0111 +FZL C29 C30 SINGLE n 1.515 0.0198 1.515 0.0198 +FZL C20 C23 DOUBLE y 1.385 0.0142 1.385 0.0142 +FZL C20 C21 SINGLE n 1.421 0.0100 1.421 0.0100 +FZL C21 N22 TRIPLE n 1.143 0.0100 1.143 0.0100 +FZL C10 H1 SINGLE n 1.092 0.0100 0.980 0.0117 +FZL C10 H2 SINGLE n 1.092 0.0100 0.980 0.0117 +FZL C12 H3 SINGLE n 1.085 0.0150 0.939 0.0198 +FZL N26 H4 SINGLE n 1.013 0.0120 0.869 0.0200 +FZL C27 H5 SINGLE n 1.092 0.0100 0.985 0.0100 +FZL C31 H6 SINGLE n 1.092 0.0100 0.982 0.0133 +FZL C31 H7 SINGLE n 1.092 0.0100 0.982 0.0133 +FZL C32 H8 SINGLE n 1.092 0.0100 0.981 0.0131 +FZL C32 H9 SINGLE n 1.092 0.0100 0.981 0.0131 +FZL C23 H10 SINGLE n 1.085 0.0150 0.938 0.0112 +FZL C28 H11 SINGLE n 1.092 0.0100 0.981 0.0131 +FZL C28 H12 SINGLE n 1.092 0.0100 0.981 0.0131 +FZL C01 H13 SINGLE n 1.092 0.0100 0.971 0.0159 +FZL C01 H14 SINGLE n 1.092 0.0100 0.971 0.0159 +FZL C01 H15 SINGLE n 1.092 0.0100 0.971 0.0159 +FZL C04 H16 SINGLE n 1.085 0.0150 0.943 0.0100 +FZL C08 H17 SINGLE n 1.092 0.0100 0.979 0.0112 +FZL C08 H18 SINGLE n 1.092 0.0100 0.979 0.0112 +FZL C09 H19 SINGLE n 1.092 0.0100 0.976 0.0100 +FZL C09 H20 SINGLE n 1.092 0.0100 0.976 0.0100 +FZL C13 H21 SINGLE n 1.085 0.0150 0.945 0.0200 +FZL C29 H22 SINGLE n 1.092 0.0100 0.982 0.0133 +FZL C29 H23 SINGLE n 1.092 0.0100 0.982 0.0133 +FZL C30 H24 SINGLE n 1.092 0.0100 0.982 0.0143 +FZL C30 H25 SINGLE n 1.092 0.0100 0.982 0.0143 +FZL N15 H26 SINGLE n 1.013 0.0120 0.876 0.0200 +FZL N24 H27 SINGLE n 1.013 0.0120 0.884 0.0200 loop_ _chem_comp_angle.comp_id @@ -162,121 +228,121 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FZL C09 C10 N06 103.852 1.50 -FZL C09 C10 H1 111.096 1.50 -FZL C09 C10 H2 111.096 1.50 -FZL N06 C10 H1 110.330 1.50 -FZL N06 C10 H2 110.330 1.50 -FZL H1 C10 H2 109.052 1.50 -FZL C05 C12 C13 119.594 1.50 -FZL C05 C12 H3 120.252 1.50 -FZL C13 C12 H3 120.154 1.50 -FZL C03 C14 N15 118.389 3.00 -FZL C03 C14 C13 120.442 1.59 -FZL N15 C14 C13 121.169 2.70 -FZL N15 C16 N17 117.072 2.85 -FZL N15 C16 N33 117.387 2.95 -FZL N17 C16 N33 125.541 1.50 -FZL C18 C19 C25 116.810 1.50 -FZL C18 C19 C20 106.871 1.50 -FZL C25 C19 C20 136.319 2.28 -FZL C19 C20 C23 108.132 1.50 -FZL C19 C20 C21 126.630 1.50 -FZL C23 C20 C21 125.238 2.24 -FZL C25 N26 C27 123.034 2.33 -FZL C25 N26 H4 118.342 1.52 -FZL C27 N26 H4 118.624 1.57 -FZL C32 C27 N26 111.209 2.04 -FZL C32 C27 C28 110.640 1.50 -FZL C32 C27 H5 108.434 1.50 -FZL N26 C27 C28 111.209 2.04 -FZL N26 C27 H5 108.206 1.50 -FZL C28 C27 H5 108.434 1.50 -FZL C32 C31 C30 111.328 1.50 -FZL C32 C31 H6 109.340 1.50 -FZL C32 C31 H7 109.340 1.50 -FZL C30 C31 H6 109.386 1.50 -FZL C30 C31 H7 109.386 1.50 -FZL H6 C31 H7 108.036 1.50 -FZL C27 C32 C31 111.164 1.50 -FZL C27 C32 H8 109.355 1.50 -FZL C27 C32 H9 109.355 1.50 -FZL C31 C32 H8 109.472 1.50 -FZL C31 C32 H9 109.472 1.50 -FZL H8 C32 H9 108.076 1.50 -FZL N17 C18 N24 126.261 1.65 -FZL N17 C18 C19 125.125 1.50 -FZL N24 C18 C19 108.615 1.50 -FZL N24 C23 C20 107.966 1.50 -FZL N24 C23 H10 124.699 1.50 -FZL C20 C23 H10 127.335 1.50 -FZL N33 C25 C19 119.366 1.50 -FZL N33 C25 N26 117.869 1.88 -FZL C19 C25 N26 122.765 2.29 -FZL C27 C28 C29 111.164 1.50 -FZL C27 C28 H11 109.355 1.50 -FZL C27 C28 H12 109.355 1.50 -FZL C29 C28 H11 109.472 1.50 -FZL C29 C28 H12 109.472 1.50 -FZL H11 C28 H12 108.076 1.50 -FZL O02 C01 H13 109.428 1.50 -FZL O02 C01 H14 109.428 1.50 -FZL O02 C01 H15 109.428 1.50 -FZL H13 C01 H14 109.509 1.50 -FZL H13 C01 H15 109.509 1.50 -FZL H14 C01 H15 109.509 1.50 -FZL O02 C03 C04 123.606 3.00 -FZL O02 C03 C14 117.426 1.50 -FZL C04 C03 C14 118.968 1.50 -FZL C03 C04 C05 119.942 1.50 -FZL C03 C04 H16 119.744 1.50 -FZL C05 C04 H16 120.314 1.50 -FZL C04 C05 N06 118.977 1.67 -FZL C04 C05 C12 121.134 1.50 -FZL N06 C05 C12 119.889 1.78 -FZL O11 C07 C08 127.395 1.50 -FZL O11 C07 N06 125.033 1.50 -FZL C08 C07 N06 107.573 1.50 -FZL C07 C08 C09 104.593 1.50 -FZL C07 C08 H17 110.394 1.50 -FZL C07 C08 H18 110.394 1.50 -FZL C09 C08 H17 110.945 1.50 -FZL C09 C08 H18 110.945 1.50 -FZL H17 C08 H18 108.838 1.50 -FZL C08 C09 C10 104.849 1.56 -FZL C08 C09 H19 110.683 1.50 -FZL C08 C09 H20 110.683 1.50 -FZL C10 C09 H19 110.806 1.50 -FZL C10 C09 H20 110.806 1.50 -FZL H19 C09 H20 108.899 1.50 -FZL C14 C13 C12 119.921 1.50 -FZL C14 C13 H21 119.579 1.50 -FZL C12 C13 H21 120.500 1.50 -FZL C20 C21 N22 178.257 1.50 -FZL C28 C29 C30 111.328 1.50 -FZL C28 C29 H22 109.340 1.50 -FZL C28 C29 H23 109.340 1.50 -FZL C30 C29 H22 109.386 1.50 -FZL C30 C29 H23 109.386 1.50 -FZL H22 C29 H23 108.036 1.50 -FZL C31 C30 C29 111.038 1.50 -FZL C31 C30 H24 109.386 1.50 -FZL C31 C30 H25 109.386 1.50 -FZL C29 C30 H24 109.386 1.50 -FZL C29 C30 H25 109.386 1.50 -FZL H24 C30 H25 108.036 1.50 -FZL C07 N06 C05 124.698 2.09 -FZL C07 N06 C10 112.784 1.50 -FZL C05 N06 C10 122.517 1.90 -FZL C14 N15 C16 128.841 2.10 -FZL C14 N15 H26 116.337 2.39 -FZL C16 N15 H26 114.822 1.60 -FZL C16 N17 C18 113.981 1.50 -FZL C18 N24 C23 108.416 1.50 -FZL C18 N24 H27 125.914 1.50 -FZL C23 N24 H27 125.670 1.67 -FZL C16 N33 C25 119.177 1.50 -FZL C01 O02 C03 117.777 1.50 +FZL C09 C10 N06 103.703 1.50 +FZL C09 C10 H1 111.236 1.50 +FZL C09 C10 H2 111.236 1.50 +FZL N06 C10 H1 110.681 1.50 +FZL N06 C10 H2 110.681 1.50 +FZL H1 C10 H2 108.858 1.50 +FZL C05 C12 C13 119.609 1.50 +FZL C05 C12 H3 120.325 1.50 +FZL C13 C12 H3 120.066 1.50 +FZL C03 C14 N15 118.219 3.00 +FZL C03 C14 C13 120.159 2.95 +FZL N15 C14 C13 121.622 3.00 +FZL N15 C16 N17 117.977 3.00 +FZL N15 C16 N33 116.565 3.00 +FZL N17 C16 N33 125.457 1.50 +FZL C18 C19 C25 116.832 1.50 +FZL C18 C19 C20 107.238 1.51 +FZL C25 C19 C20 135.930 3.00 +FZL C19 C20 C23 107.783 1.50 +FZL C19 C20 C21 126.035 2.00 +FZL C23 C20 C21 126.182 3.00 +FZL C25 N26 C27 124.983 2.63 +FZL C25 N26 H4 117.696 3.00 +FZL C27 N26 H4 117.320 3.00 +FZL C32 C27 N26 110.857 3.00 +FZL C32 C27 C28 110.455 1.50 +FZL C32 C27 H5 108.398 1.50 +FZL N26 C27 C28 110.857 3.00 +FZL N26 C27 H5 108.403 1.50 +FZL C28 C27 H5 108.398 1.50 +FZL C32 C31 C30 111.327 1.50 +FZL C32 C31 H6 109.346 1.50 +FZL C32 C31 H7 109.346 1.50 +FZL C30 C31 H6 109.360 1.50 +FZL C30 C31 H7 109.360 1.50 +FZL H6 C31 H7 108.037 1.50 +FZL C27 C32 C31 111.079 1.50 +FZL C27 C32 H8 109.322 1.50 +FZL C27 C32 H9 109.322 1.50 +FZL C31 C32 H8 109.465 1.50 +FZL C31 C32 H9 109.465 1.50 +FZL H8 C32 H9 108.064 1.50 +FZL N17 C18 N24 126.330 2.85 +FZL N17 C18 C19 125.189 1.50 +FZL N24 C18 C19 108.481 1.50 +FZL N24 C23 C20 108.020 3.00 +FZL N24 C23 H10 125.637 1.50 +FZL C20 C23 H10 126.343 3.00 +FZL N33 C25 C19 119.396 1.50 +FZL N33 C25 N26 117.600 3.00 +FZL C19 C25 N26 123.003 1.50 +FZL C27 C28 C29 111.079 1.50 +FZL C27 C28 H11 109.322 1.50 +FZL C27 C28 H12 109.322 1.50 +FZL C29 C28 H11 109.465 1.50 +FZL C29 C28 H12 109.465 1.50 +FZL H11 C28 H12 108.064 1.50 +FZL O02 C01 H13 109.437 1.50 +FZL O02 C01 H14 109.437 1.50 +FZL O02 C01 H15 109.437 1.50 +FZL H13 C01 H14 109.501 1.55 +FZL H13 C01 H15 109.501 1.55 +FZL H14 C01 H15 109.501 1.55 +FZL O02 C03 C04 123.610 3.00 +FZL O02 C03 C14 117.478 1.50 +FZL C04 C03 C14 118.912 2.05 +FZL C03 C04 C05 119.904 1.50 +FZL C03 C04 H16 119.729 1.50 +FZL C05 C04 H16 120.367 1.50 +FZL C04 C05 N06 118.902 2.40 +FZL C04 C05 C12 121.520 1.50 +FZL N06 C05 C12 119.577 2.49 +FZL O11 C07 C08 127.724 1.50 +FZL O11 C07 N06 124.420 1.50 +FZL C08 C07 N06 107.856 1.50 +FZL C07 C08 C09 104.579 1.50 +FZL C07 C08 H17 110.409 1.50 +FZL C07 C08 H18 110.409 1.50 +FZL C09 C08 H17 111.024 1.50 +FZL C09 C08 H18 111.024 1.50 +FZL H17 C08 H18 108.814 1.50 +FZL C08 C09 C10 105.137 2.02 +FZL C08 C09 H19 110.703 1.50 +FZL C08 C09 H20 110.703 1.50 +FZL C10 C09 H19 110.813 1.50 +FZL C10 C09 H20 110.813 1.50 +FZL H19 C09 H20 108.871 1.50 +FZL C14 C13 C12 119.896 1.50 +FZL C14 C13 H21 119.569 1.50 +FZL C12 C13 H21 120.535 1.50 +FZL C20 C21 N22 180.000 3.00 +FZL C28 C29 C30 111.327 1.50 +FZL C28 C29 H22 109.346 1.50 +FZL C28 C29 H23 109.346 1.50 +FZL C30 C29 H22 109.360 1.50 +FZL C30 C29 H23 109.360 1.50 +FZL H22 C29 H23 108.037 1.50 +FZL C31 C30 C29 111.147 2.99 +FZL C31 C30 H24 109.360 1.50 +FZL C31 C30 H25 109.360 1.50 +FZL C29 C30 H24 109.360 1.50 +FZL C29 C30 H25 109.360 1.50 +FZL H24 C30 H25 108.037 1.50 +FZL C07 N06 C05 124.672 3.00 +FZL C07 N06 C10 113.504 1.50 +FZL C05 N06 C10 121.824 1.50 +FZL C14 N15 C16 129.021 3.00 +FZL C14 N15 H26 116.064 3.00 +FZL C16 N15 H26 114.915 1.50 +FZL C16 N17 C18 113.975 1.50 +FZL C18 N24 C23 108.473 1.50 +FZL C18 N24 H27 125.520 1.50 +FZL C23 N24 H27 126.012 1.50 +FZL C16 N33 C25 119.150 1.50 +FZL C01 O02 C03 117.766 1.50 loop_ _chem_comp_tor.comp_id @@ -288,41 +354,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FZL sp3_sp3_1 C08 C09 C10 N06 60.000 10.0 3 -FZL sp2_sp3_7 C07 N06 C10 C09 0.000 10.0 6 -FZL const_24 N24 C18 N17 C16 180.000 10.0 2 -FZL const_37 N17 C18 N24 C23 180.000 10.0 2 -FZL const_39 C20 C23 N24 C18 0.000 10.0 2 -FZL const_34 N26 C25 N33 C16 180.000 10.0 2 -FZL sp3_sp3_55 C27 C28 C29 C30 60.000 10.0 3 -FZL sp3_sp3_65 H13 C01 O02 C03 -60.000 10.0 3 -FZL const_11 O02 C03 C04 C05 180.000 10.0 2 -FZL sp2_sp2_5 C04 C03 O02 C01 180.000 5.0 2 -FZL const_sp2_sp2_6 C03 C04 C05 N06 180.000 5.0 2 -FZL sp2_sp2_8 C04 C05 N06 C07 0.000 5.0 2 -FZL sp2_sp3_4 O11 C07 C08 C09 180.000 10.0 6 -FZL sp2_sp2_4 O11 C07 N06 C05 0.000 5.0 2 -FZL sp3_sp3_10 C07 C08 C09 C10 -60.000 10.0 3 -FZL const_sp2_sp2_1 C04 C05 C12 C13 0.000 5.0 2 -FZL const_47 C05 C12 C13 C14 0.000 10.0 2 -FZL sp3_sp3_46 C28 C29 C30 C31 -60.000 10.0 3 -FZL const_16 O02 C03 C14 N15 0.000 10.0 2 -FZL const_18 C12 C13 C14 N15 180.000 10.0 2 -FZL sp2_sp2_11 C03 C14 N15 C16 180.000 5.0 2 -FZL sp2_sp2_15 N17 C16 N15 C14 180.000 5.0 2 -FZL const_22 N15 C16 N17 C18 180.000 10.0 2 -FZL const_52 N15 C16 N33 C25 180.000 10.0 2 -FZL const_25 N17 C18 C19 C25 0.000 10.0 2 -FZL const_30 C18 C19 C25 N26 180.000 10.0 2 -FZL const_54 C18 C19 C20 C21 180.000 10.0 2 -FZL const_45 C21 C20 C23 N24 180.000 10.0 2 -FZL other_tor_1 N22 C21 C20 C19 90.000 10.0 1 -FZL sp2_sp2_21 N33 C25 N26 C27 0.000 5.0 2 -FZL sp2_sp3_14 C25 N26 C27 C32 120.000 10.0 6 -FZL sp3_sp3_71 N26 C27 C28 C29 60.000 10.0 3 -FZL sp3_sp3_25 N26 C27 C32 C31 180.000 10.0 3 -FZL sp3_sp3_37 C29 C30 C31 C32 60.000 10.0 3 -FZL sp3_sp3_28 C30 C31 C32 C27 -60.000 10.0 3 +FZL sp3_sp3_1 C08 C09 C10 N06 60.000 10.0 3 +FZL sp2_sp3_1 C07 N06 C10 C09 0.000 20.0 6 +FZL const_0 N24 C18 N17 C16 180.000 0.0 1 +FZL const_1 N17 C18 N24 C23 180.000 0.0 1 +FZL const_2 C20 C23 N24 C18 0.000 0.0 1 +FZL const_3 N26 C25 N33 C16 180.000 0.0 1 +FZL sp3_sp3_2 C27 C28 C29 C30 60.000 10.0 3 +FZL sp2_sp3_2 H13 C01 O02 C03 -60.000 20.0 3 +FZL const_4 O02 C03 C04 C05 180.000 0.0 1 +FZL sp2_sp2_1 C04 C03 O02 C01 180.000 5.0 2 +FZL const_5 C03 C04 C05 N06 180.000 0.0 1 +FZL sp2_sp2_2 C04 C05 N06 C07 0.000 5.0 2 +FZL sp2_sp3_3 O11 C07 C08 C09 180.000 20.0 6 +FZL sp2_sp2_3 O11 C07 N06 C05 0.000 5.0 1 +FZL sp3_sp3_3 C07 C08 C09 C10 -60.000 10.0 3 +FZL const_6 C04 C05 C12 C13 0.000 0.0 1 +FZL const_7 C05 C12 C13 C14 0.000 0.0 1 +FZL sp3_sp3_4 C28 C29 C30 C31 -60.000 10.0 3 +FZL const_8 O02 C03 C14 N15 0.000 0.0 1 +FZL const_9 C12 C13 C14 N15 180.000 0.0 1 +FZL sp2_sp2_4 C03 C14 N15 C16 180.000 5.0 2 +FZL sp2_sp2_5 N17 C16 N15 C14 180.000 5.0 2 +FZL const_10 N15 C16 N17 C18 180.000 0.0 1 +FZL const_11 N15 C16 N33 C25 180.000 0.0 1 +FZL const_12 N17 C18 C19 C25 0.000 0.0 1 +FZL const_13 C18 C19 C25 N26 180.000 0.0 1 +FZL const_14 C18 C19 C20 C21 180.000 0.0 1 +FZL const_15 C21 C20 C23 N24 180.000 0.0 1 +FZL sp2_sp2_6 N33 C25 N26 C27 0.000 5.0 2 +FZL sp2_sp3_4 C25 N26 C27 C32 120.000 20.0 6 +FZL sp3_sp3_5 N26 C27 C28 C29 60.000 10.0 3 +FZL sp3_sp3_6 N26 C27 C32 C31 180.000 10.0 3 +FZL sp3_sp3_7 C29 C30 C31 C32 60.000 10.0 3 +FZL sp3_sp3_8 C30 C31 C32 C27 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -339,7 +404,6 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FZL plan-1 C16 0.020 FZL plan-1 C18 0.020 FZL plan-1 C19 0.020 FZL plan-1 C20 0.020 @@ -348,39 +412,80 @@ FZL plan-1 C23 0.020 FZL plan-1 C25 0.020 FZL plan-1 H10 0.020 FZL plan-1 H27 0.020 -FZL plan-1 N15 0.020 FZL plan-1 N17 0.020 FZL plan-1 N24 0.020 -FZL plan-1 N26 0.020 -FZL plan-1 N33 0.020 -FZL plan-2 C03 0.020 -FZL plan-2 C04 0.020 -FZL plan-2 C05 0.020 -FZL plan-2 C12 0.020 -FZL plan-2 C13 0.020 -FZL plan-2 C14 0.020 -FZL plan-2 H16 0.020 -FZL plan-2 H21 0.020 -FZL plan-2 H3 0.020 -FZL plan-2 N06 0.020 +FZL plan-2 C16 0.020 +FZL plan-2 C18 0.020 +FZL plan-2 C19 0.020 +FZL plan-2 C20 0.020 +FZL plan-2 C25 0.020 FZL plan-2 N15 0.020 -FZL plan-2 O02 0.020 -FZL plan-3 C25 0.020 -FZL plan-3 C27 0.020 -FZL plan-3 H4 0.020 -FZL plan-3 N26 0.020 -FZL plan-4 C07 0.020 -FZL plan-4 C08 0.020 -FZL plan-4 N06 0.020 -FZL plan-4 O11 0.020 -FZL plan-5 C05 0.020 +FZL plan-2 N17 0.020 +FZL plan-2 N24 0.020 +FZL plan-2 N26 0.020 +FZL plan-2 N33 0.020 +FZL plan-3 C03 0.020 +FZL plan-3 C04 0.020 +FZL plan-3 C05 0.020 +FZL plan-3 C12 0.020 +FZL plan-3 C13 0.020 +FZL plan-3 C14 0.020 +FZL plan-3 H16 0.020 +FZL plan-3 H21 0.020 +FZL plan-3 H3 0.020 +FZL plan-3 N06 0.020 +FZL plan-3 N15 0.020 +FZL plan-3 O02 0.020 +FZL plan-4 C25 0.020 +FZL plan-4 C27 0.020 +FZL plan-4 H4 0.020 +FZL plan-4 N26 0.020 FZL plan-5 C07 0.020 -FZL plan-5 C10 0.020 +FZL plan-5 C08 0.020 FZL plan-5 N06 0.020 -FZL plan-6 C14 0.020 -FZL plan-6 C16 0.020 -FZL plan-6 H26 0.020 -FZL plan-6 N15 0.020 +FZL plan-5 O11 0.020 +FZL plan-6 C05 0.020 +FZL plan-6 C07 0.020 +FZL plan-6 C10 0.020 +FZL plan-6 N06 0.020 +FZL plan-7 C14 0.020 +FZL plan-7 C16 0.020 +FZL plan-7 H26 0.020 +FZL plan-7 N15 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FZL ring-1 C10 NO +FZL ring-1 C07 NO +FZL ring-1 C08 NO +FZL ring-1 C09 NO +FZL ring-1 N06 NO +FZL ring-2 C19 YES +FZL ring-2 C20 YES +FZL ring-2 C18 YES +FZL ring-2 C23 YES +FZL ring-2 N24 YES +FZL ring-3 C16 YES +FZL ring-3 C19 YES +FZL ring-3 C18 YES +FZL ring-3 C25 YES +FZL ring-3 N17 YES +FZL ring-3 N33 YES +FZL ring-4 C27 NO +FZL ring-4 C31 NO +FZL ring-4 C32 NO +FZL ring-4 C28 NO +FZL ring-4 C29 NO +FZL ring-4 C30 NO +FZL ring-5 C12 YES +FZL ring-5 C14 YES +FZL ring-5 C03 YES +FZL ring-5 C04 YES +FZL ring-5 C05 YES +FZL ring-5 C13 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -388,19 +493,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -FZL InChI InChI 1.03 InChI=1S/C24H27N7O2/c1-33-19-12-17(31-11-5-8-20(31)32)9-10-18(19)28-24-29-22-21(15(13-25)14-26-22)23(30-24)27-16-6-3-2-4-7-16/h9-10,12,14,16H,2-8,11H2,1H3,(H3,26,27,28,29,30) -FZL InChIKey InChI 1.03 LOHMGKJWMIIPRA-UHFFFAOYSA-N -FZL SMILES_CANONICAL CACTVS 3.385 COc1cc(ccc1Nc2nc3[nH]cc(C#N)c3c(NC4CCCCC4)n2)N5CCCC5=O -FZL SMILES CACTVS 3.385 COc1cc(ccc1Nc2nc3[nH]cc(C#N)c3c(NC4CCCCC4)n2)N5CCCC5=O -FZL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 COc1cc(ccc1Nc2nc3c(c(c[nH]3)C#N)c(n2)NC4CCCCC4)N5CCCC5=O -FZL SMILES "OpenEye OEToolkits" 2.0.7 COc1cc(ccc1Nc2nc3c(c(c[nH]3)C#N)c(n2)NC4CCCCC4)N5CCCC5=O +FZL InChI InChI 1.03 "InChI=1S/C24H27N7O2/c1-33-19-12-17(31-11-5-8-20(31)32)9-10-18(19)28-24-29-22-21(15(13-25)14-26-22)23(30-24)27-16-6-3-2-4-7-16/h9-10,12,14,16H,2-8,11H2,1H3,(H3,26,27,28,29,30)" +FZL InChIKey InChI 1.03 LOHMGKJWMIIPRA-UHFFFAOYSA-N +FZL SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1Nc2nc3[nH]cc(C#N)c3c(NC4CCCCC4)n2)N5CCCC5=O" +FZL SMILES CACTVS 3.385 "COc1cc(ccc1Nc2nc3[nH]cc(C#N)c3c(NC4CCCCC4)n2)N5CCCC5=O" +FZL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1Nc2nc3c(c(c[nH]3)C#N)c(n2)NC4CCCCC4)N5CCCC5=O" +FZL SMILES "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1Nc2nc3c(c(c[nH]3)C#N)c(n2)NC4CCCCC4)N5CCCC5=O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FZL acedrg 243 "dictionary generator" -FZL acedrg_database 11 "data source" -FZL rdkit 2017.03.2 "Chemoinformatics tool" -FZL refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FZL acedrg 326 "dictionary generator" +FZL acedrg_database 12 "data source" +FZL rdkit 2023.03.3 "Chemoinformatics tool" +FZL servalcat 0.4.120 'optimization tool' diff --git a/f/FZO.cif b/f/FZO.cif index 086b243fb..4c32ea1a0 100644 --- a/f/FZO.cif +++ b/f/FZO.cif @@ -7,149 +7,213 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FZO FZO 2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile NON-POLYMER 58 33 . +FZO FZO "2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" NON-POLYMER 58 33 . data_comp_FZO loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FZO C10 C CH2 0 -33.912 -14.239 -7.556 -FZO C13 C CR16 0 -33.773 -18.367 -8.998 -FZO C20 C CR5 0 -37.480 -22.064 -13.188 -FZO C21 C CSP 0 -38.328 -21.509 -14.187 -FZO C28 C CH2 0 -38.462 -16.725 -12.196 -FZO C01 C CH3 0 -35.207 -19.956 -4.740 -FZO C03 C CR6 0 -34.842 -18.899 -6.875 -FZO C04 C CR16 0 -34.534 -17.618 -6.426 -FZO C05 C CR6 0 -33.841 -16.733 -7.248 -FZO C07 C CR5 0 -32.913 -15.120 -5.601 -FZO C08 C CH2 0 -32.960 -13.627 -5.413 -FZO C09 C CH2 0 -33.685 -13.069 -6.625 -FZO C12 C CR16 0 -33.470 -17.099 -8.536 -FZO C14 C CR6 0 -34.457 -19.272 -8.174 -FZO C16 C CR6 0 -35.470 -20.870 -9.809 -FZO C18 C CR56 0 -36.140 -22.368 -11.380 -FZO C19 C CR56 0 -36.893 -21.382 -12.069 -FZO C23 C CR15 0 -37.074 -23.384 -13.134 -FZO C25 C CR6 0 -36.870 -20.076 -11.514 -FZO C27 C CH1 0 -37.342 -17.618 -11.679 -FZO C29 C CH2 0 -38.184 -15.283 -11.845 -FZO C31 C CH2 0 -35.845 -15.632 -11.805 -FZO C32 C CH2 0 -35.990 -17.097 -12.146 -FZO N06 N NR5 0 -33.540 -15.425 -6.776 -FZO N15 N NH1 0 -34.773 -20.554 -8.683 -FZO N17 N NRD6 0 -35.425 -22.148 -10.261 -FZO N22 N NSP 0 -38.982 -21.054 -15.015 -FZO N24 N NR5 0 -36.267 -23.555 -12.041 -FZO N26 N NH1 0 -37.547 -19.015 -12.058 -FZO N33 N NRD6 0 -36.159 -19.863 -10.389 -FZO O02 O O2 0 -35.514 -19.826 -6.128 -FZO O11 O O 0 -32.431 -15.933 -4.834 -FZO O30 O O2 0 -36.917 -14.866 -12.352 -FZO H1 H H 0 -34.841 -14.293 -7.829 -FZO H2 H H 0 -33.354 -14.168 -8.347 -FZO H3 H H 0 -33.525 -18.629 -9.870 -FZO H4 H H 0 -38.534 -16.820 -13.158 -FZO H5 H H 0 -39.304 -17.001 -11.801 -FZO H6 H H 0 -35.626 -19.230 -4.249 -FZO H7 H H 0 -34.244 -19.920 -4.612 -FZO H8 H H 0 -35.545 -20.805 -4.412 -FZO H9 H H 0 -34.782 -17.356 -5.559 -FZO H10 H H 0 -32.054 -13.265 -5.353 -FZO H11 H H 0 -33.441 -13.405 -4.590 -FZO H12 H H 0 -33.141 -12.383 -7.062 -FZO H13 H H 0 -34.538 -12.671 -6.360 -FZO H14 H H 0 -33.009 -16.494 -9.087 -FZO H15 H H 0 -37.300 -24.070 -13.737 -FZO H16 H H 0 -37.358 -17.559 -10.696 -FZO H17 H H 0 -38.194 -15.171 -10.870 -FZO H18 H H 0 -38.884 -14.710 -12.225 -FZO H19 H H 0 -34.996 -15.293 -12.161 -FZO H20 H H 0 -35.833 -15.519 -10.830 -FZO H21 H H 0 -35.910 -17.218 -13.105 -FZO H22 H H 0 -35.281 -17.602 -11.719 -FZO H23 H H 0 -34.490 -21.238 -8.215 -FZO H24 H H 0 -35.889 -24.316 -11.803 -FZO H25 H H 0 -38.145 -19.186 -12.668 +FZO C10 C1 C CH2 0 6.548 0.362 0.615 +FZO C13 C2 C CR16 0 2.250 0.393 0.593 +FZO C20 C3 C CR5 0 -2.999 3.954 -0.599 +FZO C21 C4 C CSP 0 -4.350 4.365 -0.443 +FZO C28 C5 C CH2 0 -6.355 -0.218 -0.003 +FZO C01 C6 C CH3 0 1.891 -3.774 -1.932 +FZO C03 C7 C CR6 0 2.227 -1.676 -0.685 +FZO C04 C8 C CR16 0 3.613 -1.735 -0.527 +FZO C05 C9 C CR6 0 4.309 -0.778 0.213 +FZO C07 C10 C CR5 0 6.542 -1.960 0.319 +FZO C08 C11 C CH2 0 7.982 -1.521 0.229 +FZO C09 C12 C CH2 0 7.944 -0.008 0.164 +FZO C12 C13 C CR16 0 3.614 0.303 0.747 +FZO C14 C14 C CR6 0 1.543 -0.599 -0.100 +FZO C16 C15 C CR6 0 -0.727 0.552 -0.317 +FZO C18 C16 C CR56 0 -1.080 2.753 -0.702 +FZO C19 C17 C CR56 0 -2.461 2.631 -0.445 +FZO C23 C18 C CR15 0 -1.946 4.790 -0.930 +FZO C25 C19 C CR6 0 -2.921 1.329 -0.129 +FZO C27 C20 C CH1 0 -4.908 -0.187 0.486 +FZO C29 C21 C CH2 0 -7.230 -1.282 0.631 +FZO C31 C22 C CH2 0 -5.717 -1.481 2.549 +FZO C32 C23 C CH2 0 -4.801 -0.411 1.986 +FZO N06 N1 N NH0 0 5.740 -0.843 0.346 +FZO N15 N2 N NH1 0 0.133 -0.517 -0.299 +FZO N17 N3 N N20 0 -0.200 1.739 -0.668 +FZO N22 N4 N NSP 0 -5.436 4.697 -0.316 +FZO N24 N5 N NH1 0 -0.795 4.055 -0.991 +FZO N26 N6 N NH1 0 -4.237 1.071 0.150 +FZO N33 N7 N N20 0 -2.030 0.319 -0.101 +FZO O02 O1 O O 0 1.407 -2.551 -1.362 +FZO O11 O2 O O 0 6.145 -3.111 0.339 +FZO O30 O3 O O2 0 -6.514 -2.108 1.547 +FZO H1 H1 H H 0 6.531 0.581 1.570 +FZO H2 H2 H H 0 6.213 1.130 0.108 +FZO H3 H3 H H 0 1.779 1.109 0.988 +FZO H4 H4 H H 0 -6.350 -0.353 -0.967 +FZO H5 H5 H H 0 -6.757 0.653 0.165 +FZO H6 H6 H H 0 2.548 -3.575 -2.619 +FZO H7 H7 H H 0 1.149 -4.262 -2.326 +FZO H8 H8 H H 0 2.301 -4.315 -1.238 +FZO H9 H9 H H 0 4.083 -2.456 -0.907 +FZO H10 H10 H H 0 8.480 -1.826 1.015 +FZO H11 H11 H H 0 8.402 -1.895 -0.573 +FZO H12 H12 H H 0 8.614 0.380 0.758 +FZO H13 H13 H H 0 8.110 0.304 -0.746 +FZO H14 H14 H H 0 4.057 0.963 1.241 +FZO H15 H15 H H 0 -2.012 5.712 -1.088 +FZO H16 H16 H H 0 -4.425 -0.921 0.035 +FZO H17 H17 H H 0 -7.974 -0.849 1.103 +FZO H18 H18 H H 0 -7.611 -1.847 -0.075 +FZO H19 H19 H H 0 -6.306 -1.079 3.223 +FZO H20 H20 H H 0 -5.174 -2.166 2.996 +FZO H21 H21 H H 0 -3.879 -0.648 2.195 +FZO H22 H22 H H 0 -4.992 0.430 2.438 +FZO H23 H23 H H 0 -0.253 -1.295 -0.433 +FZO H24 H24 H H 0 0.008 4.370 -1.185 +FZO H25 H25 H H 0 -4.750 1.769 0.157 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FZO C10 C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(H)2{1|O<1>,2|C<3>,2|H<1>} +FZO C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|N<3>,1|O<2>} +FZO C20 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN){1|H<1>,1|N<3>,2|N<2>} +FZO C21 C(C[5a]C[5a,6a]C[5a])(N) +FZO C28 C[6](C[6]C[6]HN)(C[6]O[6]HH)(H)2{1|C<4>,2|H<1>} +FZO C01 C(OC[6a])(H)3 +FZO C03 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(OC){1|C<3>,1|H<1>,1|N<3>} +FZO C04 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +FZO C05 C[6a](C[6a]C[6a]H)2(N[5]C[5]2){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>} +FZO C07 C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){2|C<3>,4|H<1>} +FZO C08 C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<3>,2|H<1>} +FZO C09 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,1|O<1>} +FZO C12 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +FZO C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NC[6a]H){1|C<3>,2|H<1>} +FZO C16 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(NC[6a]H){1|C<3>,2|N<3>} +FZO C18 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<2>,1|H<1>,1|N<2>,2|N<3>} +FZO C19 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]N){1|C<3>,2|H<1>} +FZO C23 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>} +FZO C25 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NC[6]H){1|C<2>,1|C<3>,1|N<2>,2|N<3>} +FZO C27 C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|O<2>,4|H<1>} +FZO C29 C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|N<3>,3|H<1>} +FZO C31 C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|N<3>,3|H<1>} +FZO C32 C[6](C[6]C[6]HN)(C[6]O[6]HH)(H)2{1|C<4>,2|H<1>} +FZO N06 N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O){2|C<3>,6|H<1>} +FZO N15 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +FZO N17 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){1|H<1>,3|C<3>} +FZO N22 N(CC[5a]) +FZO N24 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|C<2>,2|C<3>} +FZO N26 N(C[6a]C[5a,6a]N[6a])(C[6]C[6]2H)(H) +FZO N33 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]N){2|C<3>} +FZO O02 O(C[6a]C[6a]2)(CH3) +FZO O11 O(C[5]C[5]N[5]) +FZO O30 O[6](C[6]C[6]HH)2{1|C<4>,4|H<1>} +FZO H1 H(C[5]C[5]N[5]H) +FZO H2 H(C[5]C[5]N[5]H) +FZO H3 H(C[6a]C[6a]2) +FZO H4 H(C[6]C[6]2H) +FZO H5 H(C[6]C[6]2H) +FZO H6 H(CHHO) +FZO H7 H(CHHO) +FZO H8 H(CHHO) +FZO H9 H(C[6a]C[6a]2) +FZO H10 H(C[5]C[5]2H) +FZO H11 H(C[5]C[5]2H) +FZO H12 H(C[5]C[5]2H) +FZO H13 H(C[5]C[5]2H) +FZO H14 H(C[6a]C[6a]2) +FZO H15 H(C[5a]C[5a]N[5a]) +FZO H16 H(C[6]C[6]2N) +FZO H17 H(C[6]C[6]O[6]H) +FZO H18 H(C[6]C[6]O[6]H) +FZO H19 H(C[6]C[6]O[6]H) +FZO H20 H(C[6]C[6]O[6]H) +FZO H21 H(C[6]C[6]2H) +FZO H22 H(C[6]C[6]2H) +FZO H23 H(NC[6a]2) +FZO H24 H(N[5a]C[5a,6a]C[5a]) +FZO H25 H(NC[6a]C[6]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FZO C21 N22 TRIPLE n 1.149 0.0200 1.149 0.0200 -FZO C20 C21 SINGLE n 1.423 0.0100 1.423 0.0100 -FZO C20 C23 DOUBLE y 1.379 0.0200 1.379 0.0200 -FZO C20 C19 SINGLE y 1.438 0.0100 1.438 0.0100 -FZO C23 N24 SINGLE y 1.364 0.0124 1.364 0.0124 -FZO C31 C32 SINGLE n 1.508 0.0118 1.508 0.0118 -FZO C27 C32 SINGLE n 1.521 0.0108 1.521 0.0108 -FZO C31 O30 SINGLE n 1.423 0.0100 1.423 0.0100 -FZO C29 O30 SINGLE n 1.423 0.0100 1.423 0.0100 -FZO C27 N26 SINGLE n 1.457 0.0100 1.457 0.0100 -FZO C25 N26 SINGLE n 1.351 0.0200 1.351 0.0200 -FZO C28 C27 SINGLE n 1.521 0.0108 1.521 0.0108 -FZO C28 C29 SINGLE n 1.508 0.0118 1.508 0.0118 -FZO C19 C25 DOUBLE y 1.415 0.0101 1.415 0.0101 -FZO C18 C19 SINGLE y 1.417 0.0153 1.417 0.0153 +FZO C21 N22 TRIPLE n 1.143 0.0100 1.143 0.0100 +FZO C20 C21 SINGLE n 1.421 0.0100 1.421 0.0100 +FZO C20 C23 DOUBLE y 1.385 0.0142 1.385 0.0142 +FZO C20 C19 SINGLE y 1.436 0.0100 1.436 0.0100 +FZO C23 N24 SINGLE y 1.365 0.0124 1.365 0.0124 +FZO C31 C32 SINGLE n 1.510 0.0111 1.510 0.0111 +FZO C27 C32 SINGLE n 1.495 0.0200 1.495 0.0200 +FZO C31 O30 SINGLE n 1.418 0.0112 1.418 0.0112 +FZO C29 O30 SINGLE n 1.418 0.0112 1.418 0.0112 +FZO C27 N26 SINGLE n 1.458 0.0107 1.458 0.0107 +FZO C25 N26 SINGLE n 1.345 0.0188 1.345 0.0188 +FZO C28 C27 SINGLE n 1.495 0.0200 1.495 0.0200 +FZO C28 C29 SINGLE n 1.510 0.0111 1.510 0.0111 +FZO C19 C25 DOUBLE y 1.413 0.0100 1.413 0.0100 +FZO C18 C19 SINGLE y 1.419 0.0163 1.419 0.0163 FZO C18 N24 SINGLE y 1.363 0.0100 1.363 0.0100 -FZO C25 N33 SINGLE y 1.343 0.0100 1.343 0.0100 -FZO C18 N17 DOUBLE y 1.341 0.0100 1.341 0.0100 -FZO C16 N33 DOUBLE y 1.343 0.0119 1.343 0.0119 -FZO C16 N17 SINGLE y 1.340 0.0177 1.340 0.0177 -FZO C16 N15 SINGLE n 1.353 0.0130 1.353 0.0130 +FZO C25 N33 SINGLE y 1.339 0.0118 1.339 0.0118 +FZO C18 N17 DOUBLE y 1.347 0.0100 1.347 0.0100 +FZO C16 N33 DOUBLE y 1.338 0.0100 1.338 0.0100 +FZO C16 N17 SINGLE y 1.342 0.0166 1.342 0.0166 +FZO C16 N15 SINGLE n 1.364 0.0100 1.364 0.0100 FZO C13 C12 DOUBLE y 1.381 0.0100 1.381 0.0100 -FZO C13 C14 SINGLE y 1.395 0.0130 1.395 0.0130 -FZO C14 N15 SINGLE n 1.412 0.0100 1.412 0.0100 -FZO C05 C12 SINGLE y 1.387 0.0100 1.387 0.0100 -FZO C03 C14 DOUBLE y 1.399 0.0100 1.399 0.0100 +FZO C13 C14 SINGLE y 1.402 0.0130 1.402 0.0130 +FZO C14 N15 SINGLE n 1.401 0.0178 1.401 0.0178 +FZO C05 C12 SINGLE y 1.387 0.0101 1.387 0.0101 +FZO C03 C14 DOUBLE y 1.401 0.0100 1.401 0.0100 FZO C10 N06 SINGLE n 1.468 0.0100 1.468 0.0100 -FZO C10 C09 SINGLE n 1.513 0.0100 1.513 0.0100 -FZO C05 N06 SINGLE n 1.420 0.0100 1.420 0.0100 -FZO C04 C05 DOUBLE y 1.387 0.0108 1.387 0.0108 -FZO C03 C04 SINGLE y 1.385 0.0101 1.385 0.0101 -FZO C03 O02 SINGLE n 1.363 0.0100 1.363 0.0100 -FZO C07 N06 SINGLE n 1.364 0.0121 1.364 0.0121 -FZO C08 C09 SINGLE n 1.518 0.0113 1.518 0.0113 -FZO C01 O02 SINGLE n 1.424 0.0117 1.424 0.0117 -FZO C07 C08 SINGLE n 1.505 0.0100 1.505 0.0100 -FZO C07 O11 DOUBLE n 1.216 0.0100 1.216 0.0100 -FZO C10 H1 SINGLE n 1.089 0.0100 0.970 0.0100 -FZO C10 H2 SINGLE n 1.089 0.0100 0.970 0.0100 -FZO C13 H3 SINGLE n 1.082 0.0130 0.944 0.0193 -FZO C28 H4 SINGLE n 1.089 0.0100 0.970 0.0100 -FZO C28 H5 SINGLE n 1.089 0.0100 0.970 0.0100 -FZO C01 H6 SINGLE n 1.089 0.0100 0.971 0.0157 -FZO C01 H7 SINGLE n 1.089 0.0100 0.971 0.0157 -FZO C01 H8 SINGLE n 1.089 0.0100 0.971 0.0157 -FZO C04 H9 SINGLE n 1.082 0.0130 0.939 0.0104 -FZO C08 H10 SINGLE n 1.089 0.0100 0.978 0.0150 -FZO C08 H11 SINGLE n 1.089 0.0100 0.978 0.0150 -FZO C09 H12 SINGLE n 1.089 0.0100 0.978 0.0200 -FZO C09 H13 SINGLE n 1.089 0.0100 0.978 0.0200 -FZO C12 H14 SINGLE n 1.082 0.0130 0.939 0.0114 -FZO C23 H15 SINGLE n 1.082 0.0130 0.941 0.0142 -FZO C27 H16 SINGLE n 1.089 0.0100 0.985 0.0100 -FZO C29 H17 SINGLE n 1.089 0.0100 0.981 0.0100 -FZO C29 H18 SINGLE n 1.089 0.0100 0.981 0.0100 -FZO C31 H19 SINGLE n 1.089 0.0100 0.981 0.0100 -FZO C31 H20 SINGLE n 1.089 0.0100 0.981 0.0100 -FZO C32 H21 SINGLE n 1.089 0.0100 0.970 0.0100 -FZO C32 H22 SINGLE n 1.089 0.0100 0.970 0.0100 -FZO N15 H23 SINGLE n 1.016 0.0100 0.874 0.0200 -FZO N24 H24 SINGLE n 1.016 0.0100 0.883 0.0200 -FZO N26 H25 SINGLE n 1.016 0.0100 0.873 0.0200 +FZO C10 C09 SINGLE n 1.517 0.0100 1.517 0.0100 +FZO C05 N06 SINGLE n 1.419 0.0100 1.419 0.0100 +FZO C04 C05 DOUBLE y 1.388 0.0100 1.388 0.0100 +FZO C03 C04 SINGLE y 1.384 0.0100 1.384 0.0100 +FZO C03 O02 SINGLE n 1.361 0.0133 1.361 0.0133 +FZO C07 N06 SINGLE n 1.361 0.0120 1.361 0.0120 +FZO C08 C09 SINGLE n 1.518 0.0111 1.518 0.0111 +FZO C01 O02 SINGLE n 1.424 0.0142 1.424 0.0142 +FZO C07 C08 SINGLE n 1.506 0.0100 1.506 0.0100 +FZO C07 O11 DOUBLE n 1.217 0.0100 1.217 0.0100 +FZO C10 H1 SINGLE n 1.092 0.0100 0.980 0.0117 +FZO C10 H2 SINGLE n 1.092 0.0100 0.980 0.0117 +FZO C13 H3 SINGLE n 1.085 0.0150 0.945 0.0200 +FZO C28 H4 SINGLE n 1.092 0.0100 0.974 0.0100 +FZO C28 H5 SINGLE n 1.092 0.0100 0.974 0.0100 +FZO C01 H6 SINGLE n 1.092 0.0100 0.971 0.0159 +FZO C01 H7 SINGLE n 1.092 0.0100 0.971 0.0159 +FZO C01 H8 SINGLE n 1.092 0.0100 0.971 0.0159 +FZO C04 H9 SINGLE n 1.085 0.0150 0.943 0.0100 +FZO C08 H10 SINGLE n 1.092 0.0100 0.979 0.0112 +FZO C08 H11 SINGLE n 1.092 0.0100 0.979 0.0112 +FZO C09 H12 SINGLE n 1.092 0.0100 0.976 0.0100 +FZO C09 H13 SINGLE n 1.092 0.0100 0.976 0.0100 +FZO C12 H14 SINGLE n 1.085 0.0150 0.939 0.0198 +FZO C23 H15 SINGLE n 1.085 0.0150 0.938 0.0112 +FZO C27 H16 SINGLE n 1.092 0.0100 0.987 0.0100 +FZO C29 H17 SINGLE n 1.092 0.0100 0.981 0.0100 +FZO C29 H18 SINGLE n 1.092 0.0100 0.981 0.0100 +FZO C31 H19 SINGLE n 1.092 0.0100 0.981 0.0100 +FZO C31 H20 SINGLE n 1.092 0.0100 0.981 0.0100 +FZO C32 H21 SINGLE n 1.092 0.0100 0.974 0.0100 +FZO C32 H22 SINGLE n 1.092 0.0100 0.974 0.0100 +FZO N15 H23 SINGLE n 1.013 0.0120 0.876 0.0200 +FZO N24 H24 SINGLE n 1.013 0.0120 0.884 0.0200 +FZO N26 H25 SINGLE n 1.013 0.0120 0.869 0.0200 loop_ _chem_comp_angle.comp_id @@ -158,116 +222,116 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FZO N06 C10 C09 103.852 1.50 -FZO N06 C10 H1 110.330 1.50 -FZO N06 C10 H2 110.330 1.50 -FZO C09 C10 H1 111.096 1.50 -FZO C09 C10 H2 111.096 1.50 -FZO H1 C10 H2 109.052 1.50 -FZO C12 C13 C14 119.921 1.50 -FZO C12 C13 H3 120.500 1.50 -FZO C14 C13 H3 119.579 1.50 -FZO C21 C20 C23 125.238 2.24 -FZO C21 C20 C19 126.630 1.50 -FZO C23 C20 C19 108.132 1.50 -FZO N22 C21 C20 178.257 1.50 -FZO C27 C28 C29 110.430 1.50 -FZO C27 C28 H4 109.341 1.50 -FZO C27 C28 H5 109.341 1.50 -FZO C29 C28 H4 109.564 1.50 -FZO C29 C28 H5 109.564 1.50 -FZO H4 C28 H5 108.019 1.50 -FZO O02 C01 H6 109.428 1.50 -FZO O02 C01 H7 109.428 1.50 -FZO O02 C01 H8 109.428 1.50 -FZO H6 C01 H7 109.509 1.50 -FZO H6 C01 H8 109.509 1.50 -FZO H7 C01 H8 109.509 1.50 -FZO C14 C03 C04 118.968 1.50 -FZO C14 C03 O02 117.426 1.50 -FZO C04 C03 O02 123.606 3.00 -FZO C05 C04 C03 119.942 1.50 -FZO C05 C04 H9 120.314 1.50 -FZO C03 C04 H9 119.744 1.50 -FZO C12 C05 N06 119.889 1.78 -FZO C12 C05 C04 121.134 1.50 -FZO N06 C05 C04 118.977 1.67 -FZO N06 C07 C08 107.573 1.50 -FZO N06 C07 O11 125.033 1.50 -FZO C08 C07 O11 127.395 1.50 -FZO C09 C08 C07 104.593 1.50 -FZO C09 C08 H10 110.945 1.50 -FZO C09 C08 H11 110.945 1.50 -FZO C07 C08 H10 110.394 1.50 -FZO C07 C08 H11 110.394 1.50 -FZO H10 C08 H11 108.838 1.50 -FZO C10 C09 C08 104.849 1.56 -FZO C10 C09 H12 110.806 1.50 -FZO C10 C09 H13 110.806 1.50 -FZO C08 C09 H12 110.683 1.50 -FZO C08 C09 H13 110.683 1.50 -FZO H12 C09 H13 108.899 1.50 -FZO C13 C12 C05 119.594 1.50 -FZO C13 C12 H14 120.154 1.50 -FZO C05 C12 H14 120.252 1.50 -FZO C13 C14 N15 121.169 2.70 -FZO C13 C14 C03 120.442 1.59 -FZO N15 C14 C03 118.389 3.00 -FZO N33 C16 N17 125.541 1.50 -FZO N33 C16 N15 117.387 2.95 -FZO N17 C16 N15 117.072 2.85 -FZO C19 C18 N24 108.615 1.50 -FZO C19 C18 N17 125.125 1.50 -FZO N24 C18 N17 126.261 1.65 -FZO C20 C19 C25 136.319 2.28 -FZO C20 C19 C18 106.871 1.50 -FZO C25 C19 C18 116.810 1.50 -FZO C20 C23 N24 107.966 1.50 -FZO C20 C23 H15 127.335 1.50 -FZO N24 C23 H15 124.699 1.50 -FZO N26 C25 C19 122.765 2.29 -FZO N26 C25 N33 117.869 1.88 -FZO C19 C25 N33 119.366 1.50 -FZO C32 C27 N26 111.209 2.04 -FZO C32 C27 C28 110.769 1.50 -FZO C32 C27 H16 107.655 1.50 -FZO N26 C27 C28 111.209 2.04 -FZO N26 C27 H16 108.206 1.50 -FZO C28 C27 H16 107.655 1.50 -FZO O30 C29 C28 110.817 1.50 -FZO O30 C29 H17 109.025 1.50 -FZO O30 C29 H18 109.025 1.50 -FZO C28 C29 H17 109.639 1.50 -FZO C28 C29 H18 109.639 1.50 -FZO H17 C29 H18 108.090 1.50 -FZO C32 C31 O30 110.817 1.50 -FZO C32 C31 H19 109.639 1.50 -FZO C32 C31 H20 109.639 1.50 -FZO O30 C31 H19 109.025 1.50 -FZO O30 C31 H20 109.025 1.50 -FZO H19 C31 H20 108.090 1.50 -FZO C31 C32 C27 110.430 1.50 -FZO C31 C32 H21 109.564 1.50 -FZO C31 C32 H22 109.564 1.50 -FZO C27 C32 H21 109.341 1.50 -FZO C27 C32 H22 109.341 1.50 -FZO H21 C32 H22 108.019 1.50 -FZO C10 N06 C05 122.517 1.90 -FZO C10 N06 C07 112.784 1.50 -FZO C05 N06 C07 124.698 2.09 -FZO C16 N15 C14 128.841 2.10 -FZO C16 N15 H23 114.822 1.60 -FZO C14 N15 H23 116.337 2.39 -FZO C18 N17 C16 113.981 1.50 -FZO C23 N24 C18 108.416 1.50 -FZO C23 N24 H24 125.670 1.67 -FZO C18 N24 H24 125.914 1.50 -FZO C27 N26 C25 123.034 2.33 -FZO C27 N26 H25 118.624 1.57 -FZO C25 N26 H25 118.342 1.52 -FZO C25 N33 C16 119.177 1.50 -FZO C03 O02 C01 117.777 1.50 -FZO C31 O30 C29 110.807 1.50 +FZO N06 C10 C09 103.703 1.50 +FZO N06 C10 H1 110.681 1.50 +FZO N06 C10 H2 110.681 1.50 +FZO C09 C10 H1 111.236 1.50 +FZO C09 C10 H2 111.236 1.50 +FZO H1 C10 H2 108.858 1.50 +FZO C12 C13 C14 119.896 1.50 +FZO C12 C13 H3 120.535 1.50 +FZO C14 C13 H3 119.569 1.50 +FZO C21 C20 C23 126.182 3.00 +FZO C21 C20 C19 126.035 2.00 +FZO C23 C20 C19 107.783 1.50 +FZO N22 C21 C20 180.000 3.00 +FZO C27 C28 C29 112.055 2.61 +FZO C27 C28 H4 109.153 1.50 +FZO C27 C28 H5 109.153 1.50 +FZO C29 C28 H4 109.501 1.50 +FZO C29 C28 H5 109.501 1.50 +FZO H4 C28 H5 108.039 1.50 +FZO O02 C01 H6 109.437 1.50 +FZO O02 C01 H7 109.437 1.50 +FZO O02 C01 H8 109.437 1.50 +FZO H6 C01 H7 109.501 1.55 +FZO H6 C01 H8 109.501 1.55 +FZO H7 C01 H8 109.501 1.55 +FZO C14 C03 C04 118.912 2.05 +FZO C14 C03 O02 117.478 1.50 +FZO C04 C03 O02 123.610 3.00 +FZO C05 C04 C03 119.904 1.50 +FZO C05 C04 H9 120.367 1.50 +FZO C03 C04 H9 119.729 1.50 +FZO C12 C05 N06 119.577 2.49 +FZO C12 C05 C04 121.520 1.50 +FZO N06 C05 C04 118.902 2.40 +FZO N06 C07 C08 107.856 1.50 +FZO N06 C07 O11 124.420 1.50 +FZO C08 C07 O11 127.724 1.50 +FZO C09 C08 C07 104.579 1.50 +FZO C09 C08 H10 111.024 1.50 +FZO C09 C08 H11 111.024 1.50 +FZO C07 C08 H10 110.409 1.50 +FZO C07 C08 H11 110.409 1.50 +FZO H10 C08 H11 108.814 1.50 +FZO C10 C09 C08 105.137 2.02 +FZO C10 C09 H12 110.813 1.50 +FZO C10 C09 H13 110.813 1.50 +FZO C08 C09 H12 110.703 1.50 +FZO C08 C09 H13 110.703 1.50 +FZO H12 C09 H13 108.871 1.50 +FZO C13 C12 C05 119.609 1.50 +FZO C13 C12 H14 120.066 1.50 +FZO C05 C12 H14 120.325 1.50 +FZO C13 C14 N15 121.622 3.00 +FZO C13 C14 C03 120.159 2.95 +FZO N15 C14 C03 118.219 3.00 +FZO N33 C16 N17 125.457 1.50 +FZO N33 C16 N15 116.565 3.00 +FZO N17 C16 N15 117.977 3.00 +FZO C19 C18 N24 108.481 1.50 +FZO C19 C18 N17 125.189 1.50 +FZO N24 C18 N17 126.330 2.85 +FZO C20 C19 C25 135.930 3.00 +FZO C20 C19 C18 107.238 1.51 +FZO C25 C19 C18 116.832 1.50 +FZO C20 C23 N24 108.020 3.00 +FZO C20 C23 H15 126.343 3.00 +FZO N24 C23 H15 125.637 1.50 +FZO N26 C25 C19 123.003 1.50 +FZO N26 C25 N33 117.600 3.00 +FZO C19 C25 N33 119.396 1.50 +FZO C32 C27 N26 110.857 3.00 +FZO C32 C27 C28 110.630 1.50 +FZO C32 C27 H16 108.444 1.50 +FZO N26 C27 C28 110.857 3.00 +FZO N26 C27 H16 108.403 1.50 +FZO C28 C27 H16 108.444 1.50 +FZO O30 C29 C28 111.356 1.52 +FZO O30 C29 H17 109.151 1.50 +FZO O30 C29 H18 109.151 1.50 +FZO C28 C29 H17 109.379 1.50 +FZO C28 C29 H18 109.379 1.50 +FZO H17 C29 H18 108.107 1.50 +FZO C32 C31 O30 111.356 1.52 +FZO C32 C31 H19 109.379 1.50 +FZO C32 C31 H20 109.379 1.50 +FZO O30 C31 H19 109.151 1.50 +FZO O30 C31 H20 109.151 1.50 +FZO H19 C31 H20 108.107 1.50 +FZO C31 C32 C27 112.055 2.61 +FZO C31 C32 H21 109.501 1.50 +FZO C31 C32 H22 109.501 1.50 +FZO C27 C32 H21 109.153 1.50 +FZO C27 C32 H22 109.153 1.50 +FZO H21 C32 H22 108.039 1.50 +FZO C10 N06 C05 121.824 1.50 +FZO C10 N06 C07 113.504 1.50 +FZO C05 N06 C07 124.672 3.00 +FZO C16 N15 C14 129.021 3.00 +FZO C16 N15 H23 114.915 1.50 +FZO C14 N15 H23 116.064 3.00 +FZO C18 N17 C16 113.975 1.50 +FZO C23 N24 C18 108.473 1.50 +FZO C23 N24 H24 126.012 1.50 +FZO C18 N24 H24 125.520 1.50 +FZO C27 N26 C25 124.983 2.63 +FZO C27 N26 H25 117.320 3.00 +FZO C25 N26 H25 117.696 3.00 +FZO C25 N33 C16 119.150 1.50 +FZO C03 O02 C01 117.766 1.50 +FZO C31 O30 C29 110.721 3.00 loop_ _chem_comp_tor.comp_id @@ -279,41 +343,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FZO sp3_sp3_52 C08 C09 C10 N06 180.000 10.0 3 -FZO sp2_sp3_4 C05 N06 C10 C09 180.000 10.0 6 -FZO sp3_sp3_1 C07 C08 C09 C10 -60.000 10.0 3 -FZO sp2_sp2_13 C13 C14 N15 C16 180.000 5.0 2 -FZO sp2_sp2_9 N33 C16 N15 C14 180.000 5.0 2 -FZO const_52 N15 C16 N17 C18 180.000 10.0 2 -FZO const_22 N15 C16 N33 C25 180.000 10.0 2 -FZO const_29 N24 C18 C19 C20 0.000 10.0 2 -FZO const_33 C19 C18 N17 C16 0.000 10.0 2 -FZO const_43 C19 C18 N24 C23 0.000 10.0 2 -FZO const_28 C20 C19 C25 N26 0.000 10.0 2 -FZO const_39 C20 C23 N24 C18 0.000 10.0 2 -FZO sp2_sp2_5 C19 C25 N26 C27 180.000 5.0 2 -FZO const_24 N26 C25 N33 C16 180.000 10.0 2 -FZO sp3_sp3_25 N26 C27 C32 C31 60.000 10.0 3 -FZO sp2_sp3_14 C25 N26 C27 C32 120.000 10.0 6 -FZO const_sp2_sp2_1 C05 C12 C13 C14 0.000 5.0 2 -FZO const_54 C12 C13 C14 N15 180.000 10.0 2 -FZO sp3_sp3_40 C28 C29 O30 C31 60.000 10.0 3 -FZO sp3_sp3_28 O30 C31 C32 C27 60.000 10.0 3 -FZO sp3_sp3_37 C32 C31 O30 C29 -60.000 10.0 3 -FZO const_50 C25 C19 C20 C21 0.000 10.0 2 -FZO const_37 C21 C20 C23 N24 180.000 10.0 2 -FZO other_tor_1 N22 C21 C20 C23 90.000 10.0 1 -FZO sp3_sp3_13 N26 C27 C28 C29 -60.000 10.0 3 -FZO sp3_sp3_43 C27 C28 C29 O30 180.000 10.0 3 -FZO sp3_sp3_62 H6 C01 O02 C03 -60.000 10.0 3 -FZO const_20 O02 C03 C14 N15 0.000 10.0 2 -FZO sp2_sp2_21 C14 C03 O02 C01 180.000 5.0 2 -FZO const_15 O02 C03 C04 C05 180.000 10.0 2 -FZO const_sp2_sp2_9 C03 C04 C05 C12 0.000 5.0 2 -FZO const_sp2_sp2_7 N06 C05 C12 C13 180.000 5.0 2 -FZO sp2_sp2_17 C12 C05 N06 C10 180.000 5.0 2 -FZO sp2_sp3_10 O11 C07 C08 C09 180.000 10.0 6 -FZO sp2_sp2_3 O11 C07 N06 C10 180.000 5.0 2 +FZO sp3_sp3_1 C08 C09 C10 N06 180.000 10.0 3 +FZO sp2_sp3_1 C05 N06 C10 C09 180.000 20.0 6 +FZO sp3_sp3_2 C07 C08 C09 C10 -60.000 10.0 3 +FZO sp2_sp2_1 C13 C14 N15 C16 180.000 5.0 2 +FZO sp2_sp2_2 N33 C16 N15 C14 180.000 5.0 2 +FZO const_0 N15 C16 N17 C18 180.000 0.0 1 +FZO const_1 N15 C16 N33 C25 180.000 0.0 1 +FZO const_2 N24 C18 C19 C20 0.000 0.0 1 +FZO const_3 C19 C18 N17 C16 0.000 0.0 1 +FZO const_4 C19 C18 N24 C23 0.000 0.0 1 +FZO const_5 C20 C19 C25 N26 0.000 0.0 1 +FZO const_6 C20 C23 N24 C18 0.000 0.0 1 +FZO sp2_sp2_3 C19 C25 N26 C27 180.000 5.0 2 +FZO const_7 N26 C25 N33 C16 180.000 0.0 1 +FZO sp3_sp3_3 N26 C27 C32 C31 60.000 10.0 3 +FZO sp2_sp3_2 C25 N26 C27 C32 120.000 20.0 6 +FZO const_8 C05 C12 C13 C14 0.000 0.0 1 +FZO const_9 C12 C13 C14 N15 180.000 0.0 1 +FZO sp3_sp3_4 C28 C29 O30 C31 60.000 10.0 3 +FZO sp3_sp3_5 O30 C31 C32 C27 60.000 10.0 3 +FZO sp3_sp3_6 C32 C31 O30 C29 -60.000 10.0 3 +FZO const_10 C25 C19 C20 C21 0.000 0.0 1 +FZO const_11 C21 C20 C23 N24 180.000 0.0 1 +FZO sp3_sp3_7 N26 C27 C28 C29 -60.000 10.0 3 +FZO sp3_sp3_8 C27 C28 C29 O30 180.000 10.0 3 +FZO sp2_sp3_3 H6 C01 O02 C03 -60.000 20.0 3 +FZO const_12 O02 C03 C14 N15 0.000 0.0 1 +FZO sp2_sp2_4 C14 C03 O02 C01 180.000 5.0 2 +FZO const_13 O02 C03 C04 C05 180.000 0.0 1 +FZO const_14 C03 C04 C05 C12 0.000 0.0 1 +FZO const_15 N06 C05 C12 C13 180.000 0.0 1 +FZO sp2_sp2_5 C12 C05 N06 C10 180.000 5.0 2 +FZO sp2_sp3_4 O11 C07 C08 C09 180.000 20.0 6 +FZO sp2_sp2_6 O11 C07 N06 C10 180.000 5.0 1 loop_ _chem_comp_chir.comp_id @@ -330,48 +393,88 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FZO plan-1 C16 0.020 -FZO plan-1 C18 0.020 -FZO plan-1 C19 0.020 -FZO plan-1 C20 0.020 -FZO plan-1 C21 0.020 -FZO plan-1 C23 0.020 -FZO plan-1 C25 0.020 -FZO plan-1 H15 0.020 -FZO plan-1 H24 0.020 +FZO plan-1 C03 0.020 +FZO plan-1 C04 0.020 +FZO plan-1 C05 0.020 +FZO plan-1 C12 0.020 +FZO plan-1 C13 0.020 +FZO plan-1 C14 0.020 +FZO plan-1 H14 0.020 +FZO plan-1 H3 0.020 +FZO plan-1 H9 0.020 +FZO plan-1 N06 0.020 FZO plan-1 N15 0.020 -FZO plan-1 N17 0.020 -FZO plan-1 N24 0.020 -FZO plan-1 N26 0.020 -FZO plan-1 N33 0.020 -FZO plan-2 C03 0.020 -FZO plan-2 C04 0.020 -FZO plan-2 C05 0.020 -FZO plan-2 C12 0.020 -FZO plan-2 C13 0.020 -FZO plan-2 C14 0.020 -FZO plan-2 H14 0.020 -FZO plan-2 H3 0.020 -FZO plan-2 H9 0.020 -FZO plan-2 N06 0.020 +FZO plan-1 O02 0.020 +FZO plan-2 C16 0.020 +FZO plan-2 C18 0.020 +FZO plan-2 C19 0.020 +FZO plan-2 C20 0.020 +FZO plan-2 C25 0.020 FZO plan-2 N15 0.020 -FZO plan-2 O02 0.020 -FZO plan-3 C07 0.020 -FZO plan-3 C08 0.020 -FZO plan-3 N06 0.020 -FZO plan-3 O11 0.020 -FZO plan-4 C05 0.020 +FZO plan-2 N17 0.020 +FZO plan-2 N24 0.020 +FZO plan-2 N26 0.020 +FZO plan-2 N33 0.020 +FZO plan-3 C18 0.020 +FZO plan-3 C19 0.020 +FZO plan-3 C20 0.020 +FZO plan-3 C21 0.020 +FZO plan-3 C23 0.020 +FZO plan-3 C25 0.020 +FZO plan-3 H15 0.020 +FZO plan-3 H24 0.020 +FZO plan-3 N17 0.020 +FZO plan-3 N24 0.020 FZO plan-4 C07 0.020 -FZO plan-4 C10 0.020 +FZO plan-4 C08 0.020 FZO plan-4 N06 0.020 -FZO plan-5 C14 0.020 -FZO plan-5 C16 0.020 -FZO plan-5 H23 0.020 -FZO plan-5 N15 0.020 -FZO plan-6 C25 0.020 -FZO plan-6 C27 0.020 -FZO plan-6 H25 0.020 -FZO plan-6 N26 0.020 +FZO plan-4 O11 0.020 +FZO plan-5 C05 0.020 +FZO plan-5 C07 0.020 +FZO plan-5 C10 0.020 +FZO plan-5 N06 0.020 +FZO plan-6 C14 0.020 +FZO plan-6 C16 0.020 +FZO plan-6 H23 0.020 +FZO plan-6 N15 0.020 +FZO plan-7 C25 0.020 +FZO plan-7 C27 0.020 +FZO plan-7 H25 0.020 +FZO plan-7 N26 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FZO ring-1 C10 NO +FZO ring-1 C07 NO +FZO ring-1 C08 NO +FZO ring-1 C09 NO +FZO ring-1 N06 NO +FZO ring-2 C13 YES +FZO ring-2 C03 YES +FZO ring-2 C04 YES +FZO ring-2 C05 YES +FZO ring-2 C12 YES +FZO ring-2 C14 YES +FZO ring-3 C16 YES +FZO ring-3 C18 YES +FZO ring-3 C19 YES +FZO ring-3 C25 YES +FZO ring-3 N17 YES +FZO ring-3 N33 YES +FZO ring-4 C20 YES +FZO ring-4 C18 YES +FZO ring-4 C19 YES +FZO ring-4 C23 YES +FZO ring-4 N24 YES +FZO ring-5 C28 NO +FZO ring-5 C27 NO +FZO ring-5 C29 NO +FZO ring-5 C31 NO +FZO ring-5 C32 NO +FZO ring-5 O30 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -379,19 +482,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -FZO InChI InChI 1.03 InChI=1S/C23H25N7O3/c1-32-18-11-16(30-8-2-3-19(30)31)4-5-17(18)27-23-28-21-20(14(12-24)13-25-21)22(29-23)26-15-6-9-33-10-7-15/h4-5,11,13,15H,2-3,6-10H2,1H3,(H3,25,26,27,28,29) -FZO InChIKey InChI 1.03 GWQWEYUZUSIHAO-UHFFFAOYSA-N -FZO SMILES_CANONICAL CACTVS 3.385 COc1cc(ccc1Nc2nc3[nH]cc(C#N)c3c(NC4CCOCC4)n2)N5CCCC5=O -FZO SMILES CACTVS 3.385 COc1cc(ccc1Nc2nc3[nH]cc(C#N)c3c(NC4CCOCC4)n2)N5CCCC5=O -FZO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 COc1cc(ccc1Nc2nc3c(c(c[nH]3)C#N)c(n2)NC4CCOCC4)N5CCCC5=O -FZO SMILES "OpenEye OEToolkits" 2.0.7 COc1cc(ccc1Nc2nc3c(c(c[nH]3)C#N)c(n2)NC4CCOCC4)N5CCCC5=O +FZO InChI InChI 1.03 "InChI=1S/C23H25N7O3/c1-32-18-11-16(30-8-2-3-19(30)31)4-5-17(18)27-23-28-21-20(14(12-24)13-25-21)22(29-23)26-15-6-9-33-10-7-15/h4-5,11,13,15H,2-3,6-10H2,1H3,(H3,25,26,27,28,29)" +FZO InChIKey InChI 1.03 GWQWEYUZUSIHAO-UHFFFAOYSA-N +FZO SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1Nc2nc3[nH]cc(C#N)c3c(NC4CCOCC4)n2)N5CCCC5=O" +FZO SMILES CACTVS 3.385 "COc1cc(ccc1Nc2nc3[nH]cc(C#N)c3c(NC4CCOCC4)n2)N5CCCC5=O" +FZO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1Nc2nc3c(c(c[nH]3)C#N)c(n2)NC4CCOCC4)N5CCCC5=O" +FZO SMILES "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1Nc2nc3c(c(c[nH]3)C#N)c(n2)NC4CCOCC4)N5CCCC5=O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FZO acedrg 243 "dictionary generator" -FZO acedrg_database 11 "data source" -FZO rdkit 2017.03.2 "Chemoinformatics tool" -FZO refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FZO acedrg 326 "dictionary generator" +FZO acedrg_database 12 "data source" +FZO rdkit 2023.03.3 "Chemoinformatics tool" +FZO servalcat 0.4.120 'optimization tool' diff --git a/f/FZR.cif b/f/FZR.cif index d01db6d24..6b8eede57 100644 --- a/f/FZR.cif +++ b/f/FZR.cif @@ -7,122 +7,173 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FZR FZR 4-(cyclohexylamino)-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile NON-POLYMER 45 25 . +FZR FZR "4-(cyclohexylamino)-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" NON-POLYMER 45 25 . data_comp_FZR loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FZR C10 C CR56 0 1.331 32.804 11.101 -FZR C12 C CR5 0 2.549 33.058 12.999 -FZR C19 C CH1 0 1.947 37.609 12.006 -FZR C20 C CH2 0 3.255 38.320 12.296 -FZR C22 C CH2 0 2.020 40.485 12.647 -FZR C24 C CH2 0 0.798 38.284 12.732 -FZR C17 C CR6 0 1.591 35.140 11.627 -FZR C23 C CH2 0 0.708 39.769 12.382 -FZR C01 C CH3 0 -2.060 39.326 8.364 -FZR C04 C CR15 0 -0.858 36.376 6.846 -FZR C05 C CR15 0 -1.233 37.015 8.925 -FZR C06 C CR5 0 -0.778 35.950 8.170 -FZR C08 C CR6 0 0.403 34.379 9.755 -FZR C11 C CR56 0 1.859 33.789 11.973 -FZR C13 C CSP 0 3.252 33.590 14.116 -FZR C15 C CR15 0 2.415 31.712 12.718 -FZR C21 C CH2 0 3.173 39.803 11.932 -FZR N02 N NR5 0 -1.544 37.999 8.063 -FZR N03 N NRD5 0 -1.320 37.617 6.784 -FZR N07 N NH1 0 -0.338 34.694 8.626 -FZR N09 N NRD6 0 0.608 33.061 9.998 -FZR N14 N NSP 0 3.806 34.076 14.999 -FZR N16 N NR5 0 1.679 31.571 11.572 -FZR N18 N NH1 0 2.034 36.200 12.380 -FZR N25 N NRD6 0 0.862 35.393 10.520 -FZR H1 H H 0 1.779 37.673 11.037 -FZR H2 H H 0 3.469 38.229 13.249 -FZR H3 H H 0 3.975 37.898 11.781 -FZR H4 H H 0 2.196 40.496 13.612 -FZR H5 H H 0 1.951 41.415 12.340 -FZR H6 H H 0 0.924 38.185 13.700 -FZR H7 H H 0 -0.043 37.841 12.490 -FZR H8 H H 0 0.471 39.866 11.434 -FZR H9 H H 0 -0.003 40.186 12.917 -FZR H10 H H 0 -2.018 39.478 9.320 -FZR H11 H H 0 -2.980 39.390 8.066 -FZR H12 H H 0 -1.524 39.991 7.906 -FZR H13 H H 0 -0.624 35.884 6.069 -FZR H14 H H 0 -1.304 37.057 9.867 -FZR H15 H H 0 2.763 30.993 13.216 -FZR H16 H H 0 3.053 39.893 10.962 -FZR H17 H H 0 4.015 40.244 12.177 -FZR H18 H H 0 -0.570 34.022 8.113 -FZR H19 H H 0 1.465 30.801 11.198 -FZR H20 H H 0 2.393 36.020 13.152 +FZR C10 C1 C CR56 0 1.271 32.829 11.111 +FZR C12 C2 C CR5 0 2.595 33.049 12.944 +FZR C19 C3 C CH1 0 2.081 37.631 12.000 +FZR C20 C4 C CH2 0 3.311 38.427 12.433 +FZR C22 C5 C CH2 0 1.848 40.479 12.819 +FZR C24 C6 C CH2 0 0.812 38.159 12.665 +FZR C17 C7 C CR6 0 1.670 35.145 11.584 +FZR C23 C8 C CH2 0 0.611 39.664 12.431 +FZR C01 C9 C CH3 0 -1.653 39.470 8.102 +FZR C04 C10 C CR15 0 -1.565 36.129 7.022 +FZR C05 C11 C CR15 0 -0.846 37.211 8.803 +FZR C06 C12 C CR5 0 -0.885 35.960 8.230 +FZR C08 C13 C CR6 0 0.350 34.423 9.797 +FZR C11 C14 C CR56 0 1.890 33.793 11.938 +FZR C13 C15 C CSP 0 3.375 33.566 14.013 +FZR C15 C16 C CR15 0 2.374 31.706 12.686 +FZR C21 C17 C CH2 0 3.143 39.935 12.197 +FZR N02 N1 N NH0 0 -1.452 38.041 7.949 +FZR N03 N2 N N20 0 -1.901 37.400 6.847 +FZR N07 N3 N NH1 0 -0.419 34.730 8.695 +FZR N09 N4 N N20 0 0.509 33.108 10.037 +FZR N14 N5 N NSP 0 4.002 33.981 14.874 +FZR N16 N6 N NH1 0 1.578 31.585 11.581 +FZR N18 N7 N NH1 0 2.199 36.198 12.283 +FZR N25 N8 N N20 0 0.908 35.410 10.511 +FZR H1 H1 H H 0 1.982 37.741 11.026 +FZR H2 H2 H H 0 4.091 38.107 11.930 +FZR H3 H3 H H 0 3.483 38.264 13.385 +FZR H4 H4 H H 0 1.721 41.409 12.531 +FZR H5 H5 H H 0 1.938 40.479 13.797 +FZR H6 H6 H H 0 0.856 37.984 13.630 +FZR H7 H7 H H 0 0.038 37.672 12.309 +FZR H8 H8 H H 0 -0.157 39.972 12.960 +FZR H9 H9 H H 0 0.404 39.820 11.483 +FZR H10 H10 H H 0 -1.721 39.689 9.040 +FZR H11 H11 H H 0 -2.465 39.735 7.653 +FZR H12 H12 H H 0 -0.906 39.945 7.717 +FZR H13 H13 H H 0 -1.763 35.455 6.382 +FZR H14 H14 H H 0 -0.471 37.489 9.625 +FZR H15 H15 H H 0 2.718 30.993 13.189 +FZR H16 H16 H H 0 3.138 40.114 11.231 +FZR H17 H17 H H 0 3.910 40.409 12.586 +FZR H18 H18 H H 0 -0.663 34.063 8.192 +FZR H19 H19 H H 0 1.303 30.824 11.225 +FZR H20 H20 H H 0 2.645 35.992 12.999 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FZR C10 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<2>,1|H<1>,1|N<2>,2|N<3>} +FZR C12 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN){1|H<1>,1|N<3>,2|N<2>} +FZR C19 C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|C<4>,4|H<1>} +FZR C20 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,4|H<1>} +FZR C22 C[6](C[6]C[6]HH)2(H)2{1|C<4>,4|H<1>} +FZR C24 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,4|H<1>} +FZR C17 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NC[6]H){1|C<2>,1|C<3>,1|N<2>,2|N<3>} +FZR C23 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<3>,3|H<1>} +FZR C01 C(N[5a]C[5a]N[5a])(H)3 +FZR C04 C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<4>,1|H<1>} +FZR C05 C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(H){1|H<1>} +FZR C06 C[5a](C[5a]N[5a]H)2(NC[6a]H){1|C<4>} +FZR C08 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(NC[5a]H){1|C<3>,2|N<3>} +FZR C11 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]N){1|C<3>,2|H<1>} +FZR C13 C(C[5a]C[5a,6a]C[5a])(N) +FZR C15 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>} +FZR C21 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<3>,3|H<1>} +FZR N02 N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CH3){1|H<1>,1|N<3>} +FZR N03 N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|H<1>,1|N<3>} +FZR N07 N(C[5a]C[5a]2)(C[6a]N[6a]2)(H) +FZR N09 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){1|H<1>,3|C<3>} +FZR N14 N(CC[5a]) +FZR N16 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|C<2>,2|C<3>} +FZR N18 N(C[6a]C[5a,6a]N[6a])(C[6]C[6]2H)(H) +FZR N25 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]N){2|C<3>} +FZR H1 H(C[6]C[6]2N) +FZR H2 H(C[6]C[6]2H) +FZR H3 H(C[6]C[6]2H) +FZR H4 H(C[6]C[6]2H) +FZR H5 H(C[6]C[6]2H) +FZR H6 H(C[6]C[6]2H) +FZR H7 H(C[6]C[6]2H) +FZR H8 H(C[6]C[6]2H) +FZR H9 H(C[6]C[6]2H) +FZR H10 H(CN[5a]HH) +FZR H11 H(CN[5a]HH) +FZR H12 H(CN[5a]HH) +FZR H13 H(C[5a]C[5a]N[5a]) +FZR H14 H(C[5a]C[5a]N[5a]) +FZR H15 H(C[5a]C[5a]N[5a]) +FZR H16 H(C[6]C[6]2H) +FZR H17 H(C[6]C[6]2H) +FZR H18 H(NC[5a]C[6a]) +FZR H19 H(N[5a]C[5a,6a]C[5a]) +FZR H20 H(NC[6a]C[6]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FZR C04 N03 DOUBLE y 1.323 0.0100 1.323 0.0100 +FZR C04 N03 DOUBLE y 1.326 0.0100 1.326 0.0100 FZR N02 N03 SINGLE y 1.351 0.0100 1.351 0.0100 -FZR C04 C06 SINGLE y 1.396 0.0200 1.396 0.0200 -FZR C01 N02 SINGLE n 1.455 0.0110 1.455 0.0110 -FZR C05 N02 SINGLE y 1.346 0.0103 1.346 0.0103 -FZR C06 N07 SINGLE n 1.401 0.0149 1.401 0.0149 -FZR C05 C06 DOUBLE y 1.390 0.0200 1.390 0.0200 -FZR C08 N07 SINGLE n 1.369 0.0200 1.369 0.0200 -FZR C08 N09 DOUBLE y 1.340 0.0177 1.340 0.0177 -FZR C08 N25 SINGLE y 1.343 0.0119 1.343 0.0119 -FZR C10 N09 SINGLE y 1.341 0.0100 1.341 0.0100 -FZR C17 N25 DOUBLE y 1.343 0.0100 1.343 0.0100 +FZR C04 C06 SINGLE y 1.393 0.0200 1.393 0.0200 +FZR C01 N02 SINGLE n 1.451 0.0100 1.451 0.0100 +FZR C05 N02 SINGLE y 1.338 0.0137 1.338 0.0137 +FZR C06 N07 SINGLE n 1.370 0.0200 1.370 0.0200 +FZR C05 C06 DOUBLE y 1.375 0.0100 1.375 0.0100 +FZR C08 N07 SINGLE n 1.368 0.0127 1.368 0.0127 +FZR C08 N09 DOUBLE y 1.342 0.0166 1.342 0.0166 +FZR C08 N25 SINGLE y 1.338 0.0100 1.338 0.0100 +FZR C10 N09 SINGLE y 1.347 0.0100 1.347 0.0100 +FZR C17 N25 DOUBLE y 1.339 0.0118 1.339 0.0118 FZR C10 N16 SINGLE y 1.363 0.0100 1.363 0.0100 -FZR C10 C11 DOUBLE y 1.417 0.0153 1.417 0.0153 -FZR C17 C11 SINGLE y 1.415 0.0101 1.415 0.0101 -FZR C17 N18 SINGLE n 1.351 0.0200 1.351 0.0200 -FZR C15 N16 SINGLE y 1.364 0.0124 1.364 0.0124 -FZR C19 C20 SINGLE n 1.516 0.0100 1.516 0.0100 -FZR C19 N18 SINGLE n 1.457 0.0100 1.457 0.0100 -FZR C19 C24 SINGLE n 1.516 0.0100 1.516 0.0100 -FZR C20 C21 SINGLE n 1.527 0.0100 1.527 0.0100 -FZR C22 C21 SINGLE n 1.516 0.0136 1.516 0.0136 -FZR C12 C11 SINGLE y 1.438 0.0100 1.438 0.0100 -FZR C24 C23 SINGLE n 1.527 0.0100 1.527 0.0100 -FZR C22 C23 SINGLE n 1.515 0.0126 1.515 0.0126 -FZR C12 C15 DOUBLE y 1.379 0.0200 1.379 0.0200 -FZR C12 C13 SINGLE n 1.423 0.0100 1.423 0.0100 -FZR C13 N14 TRIPLE n 1.149 0.0200 1.149 0.0200 -FZR C19 H1 SINGLE n 1.089 0.0100 0.986 0.0100 -FZR C20 H2 SINGLE n 1.089 0.0100 0.981 0.0121 -FZR C20 H3 SINGLE n 1.089 0.0100 0.981 0.0121 -FZR C22 H4 SINGLE n 1.089 0.0100 0.981 0.0138 -FZR C22 H5 SINGLE n 1.089 0.0100 0.981 0.0138 -FZR C24 H6 SINGLE n 1.089 0.0100 0.981 0.0121 -FZR C24 H7 SINGLE n 1.089 0.0100 0.981 0.0121 -FZR C23 H8 SINGLE n 1.089 0.0100 0.982 0.0131 -FZR C23 H9 SINGLE n 1.089 0.0100 0.982 0.0131 -FZR C01 H10 SINGLE n 1.089 0.0100 0.969 0.0184 -FZR C01 H11 SINGLE n 1.089 0.0100 0.969 0.0184 -FZR C01 H12 SINGLE n 1.089 0.0100 0.969 0.0184 -FZR C04 H13 SINGLE n 1.082 0.0130 0.949 0.0120 -FZR C05 H14 SINGLE n 1.082 0.0130 0.945 0.0191 -FZR C15 H15 SINGLE n 1.082 0.0130 0.941 0.0142 -FZR C21 H16 SINGLE n 1.089 0.0100 0.982 0.0131 -FZR C21 H17 SINGLE n 1.089 0.0100 0.982 0.0131 -FZR N07 H18 SINGLE n 1.016 0.0100 0.875 0.0200 -FZR N16 H19 SINGLE n 1.016 0.0100 0.883 0.0200 -FZR N18 H20 SINGLE n 1.016 0.0100 0.873 0.0200 +FZR C10 C11 DOUBLE y 1.419 0.0163 1.419 0.0163 +FZR C17 C11 SINGLE y 1.413 0.0100 1.413 0.0100 +FZR C17 N18 SINGLE n 1.345 0.0188 1.345 0.0188 +FZR C15 N16 SINGLE y 1.365 0.0124 1.365 0.0124 +FZR C19 C20 SINGLE n 1.519 0.0100 1.519 0.0100 +FZR C19 N18 SINGLE n 1.458 0.0107 1.458 0.0107 +FZR C19 C24 SINGLE n 1.519 0.0100 1.519 0.0100 +FZR C20 C21 SINGLE n 1.528 0.0111 1.528 0.0111 +FZR C22 C21 SINGLE n 1.515 0.0198 1.515 0.0198 +FZR C12 C11 SINGLE y 1.436 0.0100 1.436 0.0100 +FZR C24 C23 SINGLE n 1.528 0.0111 1.528 0.0111 +FZR C22 C23 SINGLE n 1.514 0.0182 1.514 0.0182 +FZR C12 C15 DOUBLE y 1.385 0.0142 1.385 0.0142 +FZR C12 C13 SINGLE n 1.421 0.0100 1.421 0.0100 +FZR C13 N14 TRIPLE n 1.143 0.0100 1.143 0.0100 +FZR C19 H1 SINGLE n 1.092 0.0100 0.985 0.0100 +FZR C20 H2 SINGLE n 1.092 0.0100 0.981 0.0131 +FZR C20 H3 SINGLE n 1.092 0.0100 0.981 0.0131 +FZR C22 H4 SINGLE n 1.092 0.0100 0.982 0.0143 +FZR C22 H5 SINGLE n 1.092 0.0100 0.982 0.0143 +FZR C24 H6 SINGLE n 1.092 0.0100 0.981 0.0131 +FZR C24 H7 SINGLE n 1.092 0.0100 0.981 0.0131 +FZR C23 H8 SINGLE n 1.092 0.0100 0.982 0.0133 +FZR C23 H9 SINGLE n 1.092 0.0100 0.982 0.0133 +FZR C01 H10 SINGLE n 1.092 0.0100 0.965 0.0145 +FZR C01 H11 SINGLE n 1.092 0.0100 0.965 0.0145 +FZR C01 H12 SINGLE n 1.092 0.0100 0.965 0.0145 +FZR C04 H13 SINGLE n 1.085 0.0150 0.950 0.0144 +FZR C05 H14 SINGLE n 1.085 0.0150 0.947 0.0146 +FZR C15 H15 SINGLE n 1.085 0.0150 0.938 0.0112 +FZR C21 H16 SINGLE n 1.092 0.0100 0.982 0.0133 +FZR C21 H17 SINGLE n 1.092 0.0100 0.982 0.0133 +FZR N07 H18 SINGLE n 1.013 0.0120 0.868 0.0200 +FZR N16 H19 SINGLE n 1.013 0.0120 0.884 0.0200 +FZR N18 H20 SINGLE n 1.013 0.0120 0.869 0.0200 loop_ _chem_comp_angle.comp_id @@ -131,91 +182,91 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FZR N09 C10 N16 126.261 1.65 -FZR N09 C10 C11 125.125 1.50 -FZR N16 C10 C11 108.615 1.50 -FZR C11 C12 C15 108.132 1.50 -FZR C11 C12 C13 126.630 1.50 -FZR C15 C12 C13 125.238 2.24 -FZR C20 C19 N18 111.209 2.04 -FZR C20 C19 C24 110.640 1.50 -FZR C20 C19 H1 108.434 1.50 -FZR N18 C19 C24 111.209 2.04 -FZR N18 C19 H1 108.206 1.50 -FZR C24 C19 H1 108.434 1.50 -FZR C19 C20 C21 111.164 1.50 -FZR C19 C20 H2 109.355 1.50 -FZR C19 C20 H3 109.355 1.50 -FZR C21 C20 H2 109.472 1.50 -FZR C21 C20 H3 109.472 1.50 -FZR H2 C20 H3 108.076 1.50 -FZR C21 C22 C23 111.038 1.50 -FZR C21 C22 H4 109.386 1.50 -FZR C21 C22 H5 109.386 1.50 -FZR C23 C22 H4 109.386 1.50 -FZR C23 C22 H5 109.386 1.50 -FZR H4 C22 H5 108.036 1.50 -FZR C19 C24 C23 111.164 1.50 -FZR C19 C24 H6 109.355 1.50 -FZR C19 C24 H7 109.355 1.50 -FZR C23 C24 H6 109.472 1.50 -FZR C23 C24 H7 109.472 1.50 -FZR H6 C24 H7 108.076 1.50 -FZR N25 C17 C11 119.366 1.50 -FZR N25 C17 N18 117.869 1.88 -FZR C11 C17 N18 122.765 2.29 -FZR C24 C23 C22 111.328 1.50 -FZR C24 C23 H8 109.340 1.50 -FZR C24 C23 H9 109.340 1.50 -FZR C22 C23 H8 109.386 1.50 -FZR C22 C23 H9 109.386 1.50 -FZR H8 C23 H9 108.036 1.50 -FZR N02 C01 H10 109.261 2.53 -FZR N02 C01 H11 109.261 2.53 -FZR N02 C01 H12 109.261 2.53 -FZR H10 C01 H11 109.466 1.50 -FZR H10 C01 H12 109.466 1.50 -FZR H11 C01 H12 109.466 1.50 -FZR N03 C04 C06 110.139 1.50 -FZR N03 C04 H13 122.458 2.56 -FZR C06 C04 H13 127.402 2.33 -FZR N02 C05 C06 107.511 1.50 -FZR N02 C05 H14 125.791 2.21 -FZR C06 C05 H14 126.697 2.60 -FZR C04 C06 N07 127.136 2.73 -FZR C04 C06 C05 106.416 1.50 -FZR N07 C06 C05 126.448 3.00 -FZR N07 C08 N09 117.364 2.85 -FZR N07 C08 N25 117.095 2.61 -FZR N09 C08 N25 125.541 1.50 -FZR C10 C11 C17 116.810 1.50 -FZR C10 C11 C12 106.871 1.50 -FZR C17 C11 C12 136.319 2.28 -FZR C12 C13 N14 178.257 1.50 -FZR N16 C15 C12 107.966 1.50 -FZR N16 C15 H15 124.699 1.50 -FZR C12 C15 H15 127.335 1.50 -FZR C20 C21 C22 111.328 1.50 -FZR C20 C21 H16 109.340 1.50 -FZR C20 C21 H17 109.340 1.50 -FZR C22 C21 H16 109.386 1.50 -FZR C22 C21 H17 109.386 1.50 -FZR H16 C21 H17 108.036 1.50 -FZR N03 N02 C01 120.782 1.50 -FZR N03 N02 C05 110.961 1.50 -FZR C01 N02 C05 128.257 1.50 -FZR C04 N03 N02 104.972 1.50 -FZR C06 N07 C08 126.426 3.00 -FZR C06 N07 H18 116.955 2.82 -FZR C08 N07 H18 116.619 1.50 -FZR C08 N09 C10 113.981 1.50 -FZR C10 N16 C15 108.416 1.50 -FZR C10 N16 H19 125.914 1.50 -FZR C15 N16 H19 125.670 1.67 -FZR C17 N18 C19 123.034 2.33 -FZR C17 N18 H20 118.342 1.52 -FZR C19 N18 H20 118.624 1.57 -FZR C08 N25 C17 119.177 1.50 +FZR N09 C10 N16 126.330 2.85 +FZR N09 C10 C11 125.189 1.50 +FZR N16 C10 C11 108.481 1.50 +FZR C11 C12 C15 107.783 1.50 +FZR C11 C12 C13 126.035 2.00 +FZR C15 C12 C13 126.182 3.00 +FZR C20 C19 N18 110.857 3.00 +FZR C20 C19 C24 110.455 1.50 +FZR C20 C19 H1 108.398 1.50 +FZR N18 C19 C24 110.857 3.00 +FZR N18 C19 H1 108.403 1.50 +FZR C24 C19 H1 108.398 1.50 +FZR C19 C20 C21 111.079 1.50 +FZR C19 C20 H2 109.322 1.50 +FZR C19 C20 H3 109.322 1.50 +FZR C21 C20 H2 109.465 1.50 +FZR C21 C20 H3 109.465 1.50 +FZR H2 C20 H3 108.064 1.50 +FZR C21 C22 C23 111.147 2.99 +FZR C21 C22 H4 109.360 1.50 +FZR C21 C22 H5 109.360 1.50 +FZR C23 C22 H4 109.360 1.50 +FZR C23 C22 H5 109.360 1.50 +FZR H4 C22 H5 108.037 1.50 +FZR C19 C24 C23 111.079 1.50 +FZR C19 C24 H6 109.322 1.50 +FZR C19 C24 H7 109.322 1.50 +FZR C23 C24 H6 109.465 1.50 +FZR C23 C24 H7 109.465 1.50 +FZR H6 C24 H7 108.064 1.50 +FZR N25 C17 C11 119.396 1.50 +FZR N25 C17 N18 117.600 3.00 +FZR C11 C17 N18 123.003 1.50 +FZR C24 C23 C22 111.327 1.50 +FZR C24 C23 H8 109.346 1.50 +FZR C24 C23 H9 109.346 1.50 +FZR C22 C23 H8 109.360 1.50 +FZR C22 C23 H9 109.360 1.50 +FZR H8 C23 H9 108.037 1.50 +FZR N02 C01 H10 109.677 1.73 +FZR N02 C01 H11 109.677 1.73 +FZR N02 C01 H12 109.677 1.73 +FZR H10 C01 H11 109.386 2.49 +FZR H10 C01 H12 109.386 2.49 +FZR H11 C01 H12 109.386 2.49 +FZR N03 C04 C06 109.836 1.50 +FZR N03 C04 H13 122.992 3.00 +FZR C06 C04 H13 127.171 3.00 +FZR N02 C05 C06 106.438 1.50 +FZR N02 C05 H14 124.707 3.00 +FZR C06 C05 H14 128.856 3.00 +FZR C04 C06 N07 126.213 3.00 +FZR C04 C06 C05 107.653 3.00 +FZR N07 C06 C05 126.134 3.00 +FZR N07 C08 N09 117.447 3.00 +FZR N07 C08 N25 117.096 3.00 +FZR N09 C08 N25 125.457 1.50 +FZR C10 C11 C17 116.832 1.50 +FZR C10 C11 C12 107.238 1.51 +FZR C17 C11 C12 135.930 3.00 +FZR C12 C13 N14 180.000 3.00 +FZR N16 C15 C12 108.020 3.00 +FZR N16 C15 H15 125.637 1.50 +FZR C12 C15 H15 126.343 3.00 +FZR C20 C21 C22 111.327 1.50 +FZR C20 C21 H16 109.346 1.50 +FZR C20 C21 H17 109.346 1.50 +FZR C22 C21 H16 109.360 1.50 +FZR C22 C21 H17 109.360 1.50 +FZR H16 C21 H17 108.037 1.50 +FZR N03 N02 C01 120.534 1.50 +FZR N03 N02 C05 111.804 1.50 +FZR C01 N02 C05 127.662 1.50 +FZR C04 N03 N02 104.270 1.50 +FZR C06 N07 C08 124.437 3.00 +FZR C06 N07 H18 117.754 2.76 +FZR C08 N07 H18 117.809 1.50 +FZR C08 N09 C10 113.975 1.50 +FZR C10 N16 C15 108.473 1.50 +FZR C10 N16 H19 125.520 1.50 +FZR C15 N16 H19 126.012 1.50 +FZR C17 N18 C19 124.983 2.63 +FZR C17 N18 H20 117.696 3.00 +FZR C19 N18 H20 117.320 3.00 +FZR C08 N25 C17 119.150 1.50 loop_ _chem_comp_tor.comp_id @@ -227,33 +278,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FZR const_45 N09 C10 C11 C17 0.000 10.0 2 -FZR const_14 N16 C10 N09 C08 180.000 10.0 2 -FZR const_27 N09 C10 N16 C15 180.000 10.0 2 -FZR const_10 N02 C05 C06 N07 180.000 10.0 2 -FZR const_sp2_sp2_6 C06 C05 N02 C01 180.000 5.0 2 -FZR sp2_sp2_1 C04 C06 N07 C08 180.000 5.0 2 -FZR sp2_sp2_5 N09 C08 N07 C06 180.000 5.0 2 -FZR const_16 N07 C08 N09 C10 180.000 10.0 2 -FZR const_18 N07 C08 N25 C17 180.000 10.0 2 -FZR const_29 C12 C15 N16 C10 0.000 10.0 2 -FZR const_sp2_sp2_4 C01 N02 N03 C04 180.000 5.0 2 -FZR const_38 C10 C11 C12 C13 180.000 10.0 2 -FZR other_tor_1 N14 C13 C12 C11 90.000 10.0 1 -FZR const_35 C13 C12 C15 N16 180.000 10.0 2 -FZR sp2_sp3_8 C17 N18 C19 C20 120.000 10.0 6 -FZR sp3_sp3_7 N18 C19 C20 C21 180.000 10.0 3 -FZR sp3_sp3_49 N18 C19 C24 C23 60.000 10.0 3 -FZR sp3_sp3_10 C19 C20 C21 C22 -60.000 10.0 3 -FZR sp3_sp3_19 C20 C21 C22 C23 60.000 10.0 3 -FZR sp3_sp3_28 C21 C22 C23 C24 -60.000 10.0 3 -FZR sp3_sp3_37 C22 C23 C24 C19 60.000 10.0 3 -FZR const_22 C10 C11 C17 N18 180.000 10.0 2 -FZR sp2_sp2_11 N25 C17 N18 C19 0.000 5.0 2 -FZR const_20 N18 C17 N25 C08 180.000 10.0 2 -FZR sp2_sp3_1 N03 N02 C01 H10 150.000 10.0 6 -FZR const_42 N03 C04 C06 N07 180.000 10.0 2 -FZR const_sp2_sp2_1 C06 C04 N03 N02 0.000 5.0 2 +FZR const_0 N09 C10 C11 C17 0.000 0.0 1 +FZR const_1 N16 C10 N09 C08 180.000 0.0 1 +FZR const_2 N09 C10 N16 C15 180.000 0.0 1 +FZR const_3 N02 C05 C06 N07 180.000 0.0 1 +FZR const_4 C06 C05 N02 C01 180.000 0.0 1 +FZR sp2_sp2_1 C04 C06 N07 C08 180.000 5.0 2 +FZR sp2_sp2_2 N09 C08 N07 C06 180.000 5.0 2 +FZR const_5 N07 C08 N09 C10 180.000 0.0 1 +FZR const_6 N07 C08 N25 C17 180.000 0.0 1 +FZR const_7 C12 C15 N16 C10 0.000 0.0 1 +FZR const_8 C01 N02 N03 C04 180.000 0.0 1 +FZR const_9 C10 C11 C12 C13 180.000 0.0 1 +FZR const_10 C13 C12 C15 N16 180.000 0.0 1 +FZR sp2_sp3_1 C17 N18 C19 C20 120.000 20.0 6 +FZR sp3_sp3_1 N18 C19 C20 C21 180.000 10.0 3 +FZR sp3_sp3_2 N18 C19 C24 C23 60.000 10.0 3 +FZR sp3_sp3_3 C19 C20 C21 C22 -60.000 10.0 3 +FZR sp3_sp3_4 C20 C21 C22 C23 60.000 10.0 3 +FZR sp3_sp3_5 C21 C22 C23 C24 -60.000 10.0 3 +FZR sp3_sp3_6 C22 C23 C24 C19 60.000 10.0 3 +FZR const_11 C10 C11 C17 N18 180.000 0.0 1 +FZR sp2_sp2_3 N25 C17 N18 C19 0.000 5.0 2 +FZR const_12 N18 C17 N25 C08 180.000 0.0 1 +FZR sp2_sp3_2 N03 N02 C01 H10 150.000 20.0 6 +FZR const_13 N03 C04 C06 N07 180.000 0.0 1 +FZR const_14 C06 C04 N03 N02 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -274,33 +324,67 @@ FZR plan-1 C08 0.020 FZR plan-1 C10 0.020 FZR plan-1 C11 0.020 FZR plan-1 C12 0.020 -FZR plan-1 C13 0.020 -FZR plan-1 C15 0.020 FZR plan-1 C17 0.020 -FZR plan-1 H15 0.020 -FZR plan-1 H19 0.020 FZR plan-1 N07 0.020 FZR plan-1 N09 0.020 FZR plan-1 N16 0.020 FZR plan-1 N18 0.020 FZR plan-1 N25 0.020 -FZR plan-2 C01 0.020 -FZR plan-2 C04 0.020 -FZR plan-2 C05 0.020 -FZR plan-2 C06 0.020 -FZR plan-2 H13 0.020 -FZR plan-2 H14 0.020 -FZR plan-2 N02 0.020 -FZR plan-2 N03 0.020 -FZR plan-2 N07 0.020 +FZR plan-2 C10 0.020 +FZR plan-2 C11 0.020 +FZR plan-2 C12 0.020 +FZR plan-2 C13 0.020 +FZR plan-2 C15 0.020 +FZR plan-2 C17 0.020 +FZR plan-2 H15 0.020 +FZR plan-2 H19 0.020 +FZR plan-2 N09 0.020 +FZR plan-2 N16 0.020 +FZR plan-3 C01 0.020 +FZR plan-3 C04 0.020 +FZR plan-3 C05 0.020 FZR plan-3 C06 0.020 -FZR plan-3 C08 0.020 -FZR plan-3 H18 0.020 +FZR plan-3 H13 0.020 +FZR plan-3 H14 0.020 +FZR plan-3 N02 0.020 +FZR plan-3 N03 0.020 FZR plan-3 N07 0.020 -FZR plan-4 C17 0.020 -FZR plan-4 C19 0.020 -FZR plan-4 H20 0.020 -FZR plan-4 N18 0.020 +FZR plan-4 C06 0.020 +FZR plan-4 C08 0.020 +FZR plan-4 H18 0.020 +FZR plan-4 N07 0.020 +FZR plan-5 C17 0.020 +FZR plan-5 C19 0.020 +FZR plan-5 H20 0.020 +FZR plan-5 N18 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FZR ring-1 C10 YES +FZR ring-1 C17 YES +FZR ring-1 C08 YES +FZR ring-1 C11 YES +FZR ring-1 N09 YES +FZR ring-1 N25 YES +FZR ring-2 C10 YES +FZR ring-2 C12 YES +FZR ring-2 C11 YES +FZR ring-2 C15 YES +FZR ring-2 N16 YES +FZR ring-3 C04 YES +FZR ring-3 C05 YES +FZR ring-3 C06 YES +FZR ring-3 N02 YES +FZR ring-3 N03 YES +FZR ring-4 C19 NO +FZR ring-4 C20 NO +FZR ring-4 C22 NO +FZR ring-4 C24 NO +FZR ring-4 C23 NO +FZR ring-4 C21 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -308,19 +392,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -FZR InChI InChI 1.03 InChI=1S/C17H20N8/c1-25-10-13(9-20-25)22-17-23-15-14(11(7-18)8-19-15)16(24-17)21-12-5-3-2-4-6-12/h8-10,12H,2-6H2,1H3,(H3,19,21,22,23,24) -FZR InChIKey InChI 1.03 KGMINTBDNKGRFK-UHFFFAOYSA-N -FZR SMILES_CANONICAL CACTVS 3.385 Cn1cc(Nc2nc3[nH]cc(C#N)c3c(NC4CCCCC4)n2)cn1 -FZR SMILES CACTVS 3.385 Cn1cc(Nc2nc3[nH]cc(C#N)c3c(NC4CCCCC4)n2)cn1 -FZR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cn1cc(cn1)Nc2nc3c(c(c[nH]3)C#N)c(n2)NC4CCCCC4 -FZR SMILES "OpenEye OEToolkits" 2.0.7 Cn1cc(cn1)Nc2nc3c(c(c[nH]3)C#N)c(n2)NC4CCCCC4 +FZR InChI InChI 1.03 "InChI=1S/C17H20N8/c1-25-10-13(9-20-25)22-17-23-15-14(11(7-18)8-19-15)16(24-17)21-12-5-3-2-4-6-12/h8-10,12H,2-6H2,1H3,(H3,19,21,22,23,24)" +FZR InChIKey InChI 1.03 KGMINTBDNKGRFK-UHFFFAOYSA-N +FZR SMILES_CANONICAL CACTVS 3.385 "Cn1cc(Nc2nc3[nH]cc(C#N)c3c(NC4CCCCC4)n2)cn1" +FZR SMILES CACTVS 3.385 "Cn1cc(Nc2nc3[nH]cc(C#N)c3c(NC4CCCCC4)n2)cn1" +FZR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cc(cn1)Nc2nc3c(c(c[nH]3)C#N)c(n2)NC4CCCCC4" +FZR SMILES "OpenEye OEToolkits" 2.0.7 "Cn1cc(cn1)Nc2nc3c(c(c[nH]3)C#N)c(n2)NC4CCCCC4" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FZR acedrg 243 "dictionary generator" -FZR acedrg_database 11 "data source" -FZR rdkit 2017.03.2 "Chemoinformatics tool" -FZR refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FZR acedrg 326 "dictionary generator" +FZR acedrg_database 12 "data source" +FZR rdkit 2023.03.3 "Chemoinformatics tool" +FZR servalcat 0.4.120 'optimization tool' diff --git a/g/G0U.cif b/g/G0U.cif index eaba014cf..af5099889 100644 --- a/g/G0U.cif +++ b/g/G0U.cif @@ -7,153 +7,219 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -G0U G0U 4-(cyclopentylmethylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile NON-POLYMER 60 33 . +G0U G0U "4-(cyclopentylmethylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" NON-POLYMER 60 33 . data_comp_G0U loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -G0U C10 C CR5 0 3.458 33.178 12.890 -G0U N12 N NR5 0 2.170 31.682 11.837 -G0U C13 C CSP 0 4.405 33.732 13.796 -G0U C15 C CR6 0 2.555 35.204 11.409 -G0U C17 C CH2 0 3.553 37.491 11.245 -G0U C20 C CH2 0 1.917 40.879 11.614 -G0U C21 C CH2 0 0.884 39.978 12.237 -G0U C22 C CH2 0 1.375 38.552 12.039 -G0U C24 C CR16 0 -0.911 36.885 9.358 -G0U C26 C CR6 0 -1.055 38.589 7.683 -G0U C01 C CH3 0 0.065 35.433 4.958 -G0U C03 C CR6 0 -0.034 36.477 7.123 -G0U C04 C CR6 0 -0.284 36.038 8.434 -G0U C06 C CR6 0 0.970 34.424 9.869 -G0U C08 C CR56 0 1.904 32.890 11.259 -G0U C09 C CR56 0 2.699 33.878 11.893 -G0U C11 C CR15 0 3.106 31.844 12.823 -G0U C18 C CH1 0 2.893 38.676 11.920 -G0U C19 C CH2 0 3.084 39.998 11.175 -G0U C25 C CR16 0 -1.294 38.159 8.982 -G0U C27 C CR16 0 -0.423 37.762 6.759 -G0U C29 C CH2 0 -1.003 41.079 8.060 -G0U C30 C CH2 0 -1.349 42.260 7.179 -G0U C31 C CH2 0 -2.051 41.689 5.958 -G0U C32 C CR5 0 -2.237 40.223 6.241 -G0U N05 N NH1 0 0.117 34.750 8.860 -G0U N07 N NRD6 0 1.039 33.125 10.256 -G0U N14 N NSP 0 5.200 34.181 14.494 -G0U N16 N NH1 0 3.250 36.246 11.943 -G0U N23 N NRD6 0 1.681 35.438 10.409 -G0U N28 N NR5 0 -1.442 39.902 7.301 -G0U O02 O O2 0 0.589 35.606 6.274 -G0U O33 O O 0 -2.959 39.445 5.646 -G0U H1 H H 0 1.798 30.914 11.611 -G0U H2 H H 0 4.523 37.636 11.250 -G0U H3 H H 0 3.256 37.443 10.313 -G0U H4 H H 0 1.536 41.351 10.841 -G0U H5 H H 0 2.221 41.550 12.264 -G0U H6 H H 0 0.786 40.178 13.194 -G0U H7 H H 0 0.012 40.105 11.804 -G0U H8 H H 0 0.992 38.160 11.220 -G0U H9 H H 0 1.130 37.987 12.808 -G0U H10 H H 0 -1.067 36.579 10.238 -G0U H11 H H 0 0.322 36.191 4.407 -G0U H12 H H 0 -0.904 35.374 4.996 -G0U H13 H H 0 0.424 34.617 4.573 -G0U H14 H H 0 3.441 31.144 13.356 -G0U H15 H H 0 3.273 38.771 12.831 -G0U H16 H H 0 3.944 40.413 11.418 -G0U H17 H H 0 3.066 39.855 10.201 -G0U H18 H H 0 -1.717 38.727 9.599 -G0U H19 H H 0 -0.266 38.067 5.886 -G0U H20 H H 0 -0.048 41.035 8.227 -G0U H21 H H 0 -1.471 41.127 8.908 -G0U H22 H H 0 -1.938 42.881 7.653 -G0U H23 H H 0 -0.538 42.739 6.914 -G0U H24 H H 0 -1.508 41.814 5.154 -G0U H25 H H 0 -2.918 42.121 5.822 -G0U H26 H H 0 -0.220 34.072 8.420 -G0U H27 H H 0 3.530 36.179 12.772 +G0U C10 C1 C CR5 0 3.436 33.084 12.919 +G0U N12 N1 N NH1 0 1.998 31.695 11.899 +G0U C13 C2 C CSP 0 4.437 33.561 13.807 +G0U C15 C3 C CR6 0 2.693 35.155 11.419 +G0U C17 C4 C CH2 0 3.664 37.502 11.372 +G0U C20 C5 C CH2 0 2.166 40.891 12.288 +G0U C21 C6 C CH2 0 1.163 39.953 12.916 +G0U C22 C7 C CH2 0 1.552 38.551 12.467 +G0U C24 C8 C CR16 0 -0.486 37.196 9.390 +G0U C26 C9 C CR6 0 -1.256 38.633 7.628 +G0U C01 C10 C CH3 0 -0.816 35.130 4.988 +G0U C03 C11 C CR6 0 -0.605 36.337 7.122 +G0U C04 C12 C CR6 0 -0.266 36.164 8.472 +G0U C06 C13 C CR6 0 1.013 34.504 9.930 +G0U C08 C14 C CR56 0 1.842 32.915 11.307 +G0U C09 C15 C CR56 0 2.730 33.832 11.917 +G0U C11 C16 C CR15 0 2.956 31.787 12.871 +G0U C18 C17 C CH1 0 3.081 38.602 12.254 +G0U C19 C18 C CH2 0 3.300 40.039 11.719 +G0U C25 C19 C CR16 0 -0.965 38.416 8.972 +G0U C27 C20 C CR16 0 -1.098 37.580 6.724 +G0U C29 C21 C CH2 0 -1.545 41.128 8.016 +G0U C30 C22 C CH2 0 -1.677 42.271 7.033 +G0U C31 C23 C CH2 0 -2.556 41.718 5.931 +G0U C32 C24 C CR5 0 -2.482 40.219 6.071 +G0U N05 N2 N NH1 0 0.203 34.887 8.891 +G0U N07 N3 N N20 0 0.993 33.212 10.304 +G0U N14 N4 N NSP 0 5.243 33.945 14.521 +G0U N16 N5 N NH1 0 3.512 36.144 11.914 +G0U N23 N6 N N20 0 1.849 35.435 10.413 +G0U N28 N7 N NH0 0 -1.770 39.912 7.210 +G0U O02 O1 O O 0 -0.377 35.221 6.348 +G0U O33 O2 O O 0 -2.959 39.409 5.297 +G0U H1 H1 H H 0 1.552 30.964 11.682 +G0U H2 H2 H H 0 3.246 37.549 10.483 +G0U H3 H3 H H 0 4.624 37.677 11.244 +G0U H4 H4 H H 0 1.739 41.415 11.574 +G0U H5 H5 H H 0 2.513 41.518 12.961 +G0U H6 H6 H H 0 0.253 40.172 12.617 +G0U H7 H7 H H 0 1.193 40.023 13.896 +G0U H8 H8 H H 0 1.319 37.889 13.152 +G0U H9 H9 H H 0 1.092 38.319 11.635 +G0U H10 H10 H H 0 -0.276 37.060 10.297 +G0U H11 H11 H H 0 -1.775 35.281 4.946 +G0U H12 H12 H H 0 -0.614 34.245 4.643 +G0U H13 H13 H H 0 -0.359 35.798 4.453 +G0U H14 H14 H H 0 3.242 31.082 13.419 +G0U H15 H15 H H 0 3.513 38.541 13.132 +G0U H16 H16 H H 0 3.277 40.055 10.737 +G0U H17 H17 H H 0 4.169 40.386 12.012 +G0U H18 H18 H H 0 -1.076 39.098 9.603 +G0U H19 H19 H H 0 -1.287 37.720 5.813 +G0U H20 H20 H H 0 -2.214 41.196 8.730 +G0U H21 H21 H H 0 -0.653 41.123 8.420 +G0U H22 H22 H H 0 -2.096 43.045 7.455 +G0U H23 H23 H H 0 -0.804 42.532 6.684 +G0U H24 H24 H H 0 -3.480 42.025 6.034 +G0U H25 H25 H H 0 -2.228 41.995 5.051 +G0U H26 H26 H H 0 -0.082 34.224 8.390 +G0U H27 H27 H H 0 3.997 35.971 12.620 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +G0U C10 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN){1|H<1>,1|N<3>,2|N<2>} +G0U N12 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|C<2>,2|C<3>} +G0U C13 C(C[5a]C[5a,6a]C[5a])(N) +G0U C15 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NCH){1|C<2>,1|C<3>,1|N<2>,2|N<3>} +G0U C17 C(C[5]C[5]2H)(NC[6a]H)(H)2 +G0U C20 C[5](C[5]C[5]HH)2(H)2{1|C<4>,3|H<1>} +G0U C21 C[5](C[5]C[5]HH)2(H)2{1|C<4>,3|H<1>} +G0U C22 C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>} +G0U C24 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|N<3>,1|O<2>} +G0U C26 C[6a](C[6a]C[6a]H)2(N[5]C[5]2){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>} +G0U C01 C(OC[6a])(H)3 +G0U C03 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(OC){1|C<3>,1|H<1>,1|N<3>} +G0U C04 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NC[6a]H){1|C<3>,2|H<1>} +G0U C06 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(NC[6a]H){1|C<3>,2|N<3>} +G0U C08 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<2>,1|H<1>,1|N<2>,2|N<3>} +G0U C09 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]N){1|C<3>,2|H<1>} +G0U C11 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>} +G0U C18 C[5](C[5]C[5]HH)2(CHHN)(H){4|H<1>} +G0U C19 C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>} +G0U C25 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +G0U C27 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +G0U C29 C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(H)2{1|O<1>,2|C<3>,2|H<1>} +G0U C30 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,1|O<1>} +G0U C31 C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<3>,2|H<1>} +G0U C32 C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){2|C<3>,4|H<1>} +G0U N05 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +G0U N07 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){1|H<1>,3|C<3>} +G0U N14 N(CC[5a]) +G0U N16 N(C[6a]C[5a,6a]N[6a])(CC[5]HH)(H) +G0U N23 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]N){2|C<3>} +G0U N28 N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O){2|C<3>,6|H<1>} +G0U O02 O(C[6a]C[6a]2)(CH3) +G0U O33 O(C[5]C[5]N[5]) +G0U H1 H(N[5a]C[5a,6a]C[5a]) +G0U H2 H(CC[5]HN) +G0U H3 H(CC[5]HN) +G0U H4 H(C[5]C[5]2H) +G0U H5 H(C[5]C[5]2H) +G0U H6 H(C[5]C[5]2H) +G0U H7 H(C[5]C[5]2H) +G0U H8 H(C[5]C[5]2H) +G0U H9 H(C[5]C[5]2H) +G0U H10 H(C[6a]C[6a]2) +G0U H11 H(CHHO) +G0U H12 H(CHHO) +G0U H13 H(CHHO) +G0U H14 H(C[5a]C[5a]N[5a]) +G0U H15 H(C[5]C[5]2C) +G0U H16 H(C[5]C[5]2H) +G0U H17 H(C[5]C[5]2H) +G0U H18 H(C[6a]C[6a]2) +G0U H19 H(C[6a]C[6a]2) +G0U H20 H(C[5]C[5]N[5]H) +G0U H21 H(C[5]C[5]N[5]H) +G0U H22 H(C[5]C[5]2H) +G0U H23 H(C[5]C[5]2H) +G0U H24 H(C[5]C[5]2H) +G0U H25 H(C[5]C[5]2H) +G0U H26 H(NC[6a]2) +G0U H27 H(NC[6a]C) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -G0U C32 O33 DOUBLE n 1.216 0.0100 1.216 0.0100 -G0U C01 O02 SINGLE n 1.424 0.0117 1.424 0.0117 -G0U C31 C32 SINGLE n 1.505 0.0100 1.505 0.0100 -G0U C30 C31 SINGLE n 1.518 0.0113 1.518 0.0113 -G0U C32 N28 SINGLE n 1.364 0.0121 1.364 0.0121 -G0U C03 O02 SINGLE n 1.363 0.0100 1.363 0.0100 -G0U C03 C27 DOUBLE y 1.385 0.0101 1.385 0.0101 -G0U C26 C27 SINGLE y 1.387 0.0108 1.387 0.0108 -G0U C29 C30 SINGLE n 1.513 0.0100 1.513 0.0100 -G0U C26 N28 SINGLE n 1.420 0.0100 1.420 0.0100 +G0U C32 O33 DOUBLE n 1.217 0.0100 1.217 0.0100 +G0U C01 O02 SINGLE n 1.424 0.0142 1.424 0.0142 +G0U C31 C32 SINGLE n 1.506 0.0100 1.506 0.0100 +G0U C30 C31 SINGLE n 1.518 0.0111 1.518 0.0111 +G0U C32 N28 SINGLE n 1.361 0.0120 1.361 0.0120 +G0U C03 O02 SINGLE n 1.361 0.0133 1.361 0.0133 +G0U C03 C27 DOUBLE y 1.384 0.0100 1.384 0.0100 +G0U C26 C27 SINGLE y 1.388 0.0100 1.388 0.0100 +G0U C29 C30 SINGLE n 1.517 0.0100 1.517 0.0100 +G0U C26 N28 SINGLE n 1.419 0.0100 1.419 0.0100 G0U C29 N28 SINGLE n 1.468 0.0100 1.468 0.0100 -G0U C03 C04 SINGLE y 1.399 0.0100 1.399 0.0100 -G0U C26 C25 DOUBLE y 1.387 0.0100 1.387 0.0100 -G0U C04 N05 SINGLE n 1.412 0.0100 1.412 0.0100 -G0U C24 C04 DOUBLE y 1.395 0.0130 1.395 0.0130 +G0U C03 C04 SINGLE y 1.401 0.0100 1.401 0.0100 +G0U C26 C25 DOUBLE y 1.387 0.0101 1.387 0.0101 +G0U C04 N05 SINGLE n 1.401 0.0178 1.401 0.0178 +G0U C24 C04 DOUBLE y 1.402 0.0130 1.402 0.0130 G0U C24 C25 SINGLE y 1.381 0.0100 1.381 0.0100 -G0U C06 N05 SINGLE n 1.353 0.0130 1.353 0.0130 -G0U C06 N07 DOUBLE y 1.340 0.0177 1.340 0.0177 -G0U C06 N23 SINGLE y 1.343 0.0119 1.343 0.0119 -G0U C08 N07 SINGLE y 1.341 0.0100 1.341 0.0100 -G0U C15 N23 DOUBLE y 1.343 0.0100 1.343 0.0100 -G0U C08 C09 DOUBLE y 1.417 0.0153 1.417 0.0153 +G0U C06 N05 SINGLE n 1.364 0.0100 1.364 0.0100 +G0U C06 N07 DOUBLE y 1.342 0.0166 1.342 0.0166 +G0U C06 N23 SINGLE y 1.338 0.0100 1.338 0.0100 +G0U C08 N07 SINGLE y 1.347 0.0100 1.347 0.0100 +G0U C15 N23 DOUBLE y 1.339 0.0118 1.339 0.0118 +G0U C08 C09 DOUBLE y 1.419 0.0163 1.419 0.0163 G0U N12 C08 SINGLE y 1.363 0.0100 1.363 0.0100 -G0U C17 N16 SINGLE n 1.455 0.0100 1.455 0.0100 -G0U C17 C18 SINGLE n 1.514 0.0100 1.514 0.0100 -G0U C15 N16 SINGLE n 1.346 0.0181 1.346 0.0181 -G0U C15 C09 SINGLE y 1.415 0.0101 1.415 0.0101 -G0U C10 C09 SINGLE y 1.438 0.0100 1.438 0.0100 -G0U N12 C11 SINGLE y 1.364 0.0124 1.364 0.0124 -G0U C18 C19 SINGLE n 1.530 0.0200 1.530 0.0200 -G0U C20 C19 SINGLE n 1.523 0.0200 1.523 0.0200 -G0U C22 C18 SINGLE n 1.530 0.0200 1.530 0.0200 -G0U C10 C11 DOUBLE y 1.379 0.0200 1.379 0.0200 -G0U C10 C13 SINGLE n 1.423 0.0100 1.423 0.0100 -G0U C20 C21 SINGLE n 1.503 0.0200 1.503 0.0200 -G0U C21 C22 SINGLE n 1.523 0.0200 1.523 0.0200 -G0U C13 N14 TRIPLE n 1.149 0.0200 1.149 0.0200 -G0U N12 H1 SINGLE n 1.016 0.0100 0.883 0.0200 -G0U C17 H2 SINGLE n 1.089 0.0100 0.980 0.0123 -G0U C17 H3 SINGLE n 1.089 0.0100 0.980 0.0123 -G0U C20 H4 SINGLE n 1.089 0.0100 0.982 0.0145 -G0U C20 H5 SINGLE n 1.089 0.0100 0.982 0.0145 -G0U C21 H6 SINGLE n 1.089 0.0100 0.982 0.0145 -G0U C21 H7 SINGLE n 1.089 0.0100 0.982 0.0145 -G0U C22 H8 SINGLE n 1.089 0.0100 0.985 0.0118 -G0U C22 H9 SINGLE n 1.089 0.0100 0.985 0.0118 -G0U C24 H10 SINGLE n 1.082 0.0130 0.944 0.0193 -G0U C01 H11 SINGLE n 1.089 0.0100 0.971 0.0157 -G0U C01 H12 SINGLE n 1.089 0.0100 0.971 0.0157 -G0U C01 H13 SINGLE n 1.089 0.0100 0.971 0.0157 -G0U C11 H14 SINGLE n 1.082 0.0130 0.941 0.0142 -G0U C18 H15 SINGLE n 1.089 0.0100 0.992 0.0133 -G0U C19 H16 SINGLE n 1.089 0.0100 0.985 0.0118 -G0U C19 H17 SINGLE n 1.089 0.0100 0.985 0.0118 -G0U C25 H18 SINGLE n 1.082 0.0130 0.939 0.0114 -G0U C27 H19 SINGLE n 1.082 0.0130 0.939 0.0104 -G0U C29 H20 SINGLE n 1.089 0.0100 0.970 0.0100 -G0U C29 H21 SINGLE n 1.089 0.0100 0.970 0.0100 -G0U C30 H22 SINGLE n 1.089 0.0100 0.978 0.0200 -G0U C30 H23 SINGLE n 1.089 0.0100 0.978 0.0200 -G0U C31 H24 SINGLE n 1.089 0.0100 0.978 0.0150 -G0U C31 H25 SINGLE n 1.089 0.0100 0.978 0.0150 -G0U N05 H26 SINGLE n 1.016 0.0100 0.874 0.0200 -G0U N16 H27 SINGLE n 1.016 0.0100 0.880 0.0200 +G0U C17 N16 SINGLE n 1.454 0.0161 1.454 0.0161 +G0U C17 C18 SINGLE n 1.518 0.0114 1.518 0.0114 +G0U C15 N16 SINGLE n 1.350 0.0177 1.350 0.0177 +G0U C15 C09 SINGLE y 1.413 0.0100 1.413 0.0100 +G0U C10 C09 SINGLE y 1.436 0.0100 1.436 0.0100 +G0U N12 C11 SINGLE y 1.365 0.0124 1.365 0.0124 +G0U C18 C19 SINGLE n 1.538 0.0183 1.538 0.0183 +G0U C20 C19 SINGLE n 1.524 0.0200 1.524 0.0200 +G0U C22 C18 SINGLE n 1.538 0.0183 1.538 0.0183 +G0U C10 C11 DOUBLE y 1.385 0.0142 1.385 0.0142 +G0U C10 C13 SINGLE n 1.421 0.0100 1.421 0.0100 +G0U C20 C21 SINGLE n 1.510 0.0200 1.510 0.0200 +G0U C21 C22 SINGLE n 1.524 0.0200 1.524 0.0200 +G0U C13 N14 TRIPLE n 1.143 0.0100 1.143 0.0100 +G0U N12 H1 SINGLE n 1.013 0.0120 0.884 0.0200 +G0U C17 H2 SINGLE n 1.092 0.0100 0.984 0.0100 +G0U C17 H3 SINGLE n 1.092 0.0100 0.984 0.0100 +G0U C20 H4 SINGLE n 1.092 0.0100 0.983 0.0123 +G0U C20 H5 SINGLE n 1.092 0.0100 0.983 0.0123 +G0U C21 H6 SINGLE n 1.092 0.0100 0.983 0.0123 +G0U C21 H7 SINGLE n 1.092 0.0100 0.983 0.0123 +G0U C22 H8 SINGLE n 1.092 0.0100 0.981 0.0138 +G0U C22 H9 SINGLE n 1.092 0.0100 0.981 0.0138 +G0U C24 H10 SINGLE n 1.085 0.0150 0.945 0.0200 +G0U C01 H11 SINGLE n 1.092 0.0100 0.971 0.0159 +G0U C01 H12 SINGLE n 1.092 0.0100 0.971 0.0159 +G0U C01 H13 SINGLE n 1.092 0.0100 0.971 0.0159 +G0U C11 H14 SINGLE n 1.085 0.0150 0.938 0.0112 +G0U C18 H15 SINGLE n 1.092 0.0100 0.979 0.0200 +G0U C19 H16 SINGLE n 1.092 0.0100 0.981 0.0138 +G0U C19 H17 SINGLE n 1.092 0.0100 0.981 0.0138 +G0U C25 H18 SINGLE n 1.085 0.0150 0.939 0.0198 +G0U C27 H19 SINGLE n 1.085 0.0150 0.943 0.0100 +G0U C29 H20 SINGLE n 1.092 0.0100 0.980 0.0117 +G0U C29 H21 SINGLE n 1.092 0.0100 0.980 0.0117 +G0U C30 H22 SINGLE n 1.092 0.0100 0.976 0.0100 +G0U C30 H23 SINGLE n 1.092 0.0100 0.976 0.0100 +G0U C31 H24 SINGLE n 1.092 0.0100 0.979 0.0112 +G0U C31 H25 SINGLE n 1.092 0.0100 0.979 0.0112 +G0U N05 H26 SINGLE n 1.013 0.0120 0.876 0.0200 +G0U N16 H27 SINGLE n 1.013 0.0120 0.877 0.0200 loop_ _chem_comp_angle.comp_id @@ -162,121 +228,121 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -G0U C09 C10 C11 108.132 1.50 -G0U C09 C10 C13 126.630 1.50 -G0U C11 C10 C13 125.238 2.24 -G0U C08 N12 C11 108.416 1.50 -G0U C08 N12 H1 125.914 1.50 -G0U C11 N12 H1 125.670 1.67 -G0U C10 C13 N14 178.257 1.50 -G0U N23 C15 N16 118.629 1.50 -G0U N23 C15 C09 119.366 1.50 -G0U N16 C15 C09 122.005 2.29 -G0U N16 C17 C18 111.113 2.62 -G0U N16 C17 H2 109.052 1.50 -G0U N16 C17 H3 109.052 1.50 -G0U C18 C17 H2 107.722 2.74 -G0U C18 C17 H3 107.722 2.74 -G0U H2 C17 H3 108.010 1.71 -G0U C19 C20 C21 106.544 3.00 -G0U C19 C20 H4 110.704 1.50 -G0U C19 C20 H5 110.704 1.50 -G0U C21 C20 H4 110.679 1.50 -G0U C21 C20 H5 110.679 1.50 -G0U H4 C20 H5 108.634 1.62 -G0U C20 C21 C22 106.544 3.00 -G0U C20 C21 H6 110.679 1.50 -G0U C20 C21 H7 110.679 1.50 -G0U C22 C21 H6 110.704 1.50 -G0U C22 C21 H7 110.704 1.50 -G0U H6 C21 H7 108.634 1.62 -G0U C18 C22 C21 105.018 1.50 -G0U C18 C22 H8 110.718 1.50 -G0U C18 C22 H9 110.718 1.50 -G0U C21 C22 H8 110.744 1.50 -G0U C21 C22 H9 110.744 1.50 -G0U H8 C22 H9 108.821 1.50 -G0U C04 C24 C25 119.921 1.50 -G0U C04 C24 H10 119.579 1.50 -G0U C25 C24 H10 120.500 1.50 -G0U C27 C26 N28 118.977 1.67 -G0U C27 C26 C25 121.134 1.50 -G0U N28 C26 C25 119.889 1.78 -G0U O02 C01 H11 109.428 1.50 -G0U O02 C01 H12 109.428 1.50 -G0U O02 C01 H13 109.428 1.50 -G0U H11 C01 H12 109.509 1.50 -G0U H11 C01 H13 109.509 1.50 -G0U H12 C01 H13 109.509 1.50 -G0U O02 C03 C27 123.606 3.00 -G0U O02 C03 C04 117.426 1.50 -G0U C27 C03 C04 118.968 1.50 -G0U C03 C04 N05 118.389 3.00 -G0U C03 C04 C24 120.442 1.59 -G0U N05 C04 C24 121.169 2.70 -G0U N05 C06 N07 117.072 2.85 -G0U N05 C06 N23 117.387 2.95 -G0U N07 C06 N23 125.541 1.50 -G0U N07 C08 C09 125.125 1.50 -G0U N07 C08 N12 126.261 1.65 -G0U C09 C08 N12 108.615 1.50 -G0U C08 C09 C15 116.810 1.50 -G0U C08 C09 C10 106.871 1.50 -G0U C15 C09 C10 136.319 2.28 -G0U N12 C11 C10 107.966 1.50 -G0U N12 C11 H14 124.699 1.50 -G0U C10 C11 H14 127.335 1.50 -G0U C17 C18 C19 113.421 1.85 -G0U C17 C18 C22 113.421 1.85 -G0U C17 C18 H15 108.491 1.83 -G0U C19 C18 C22 104.276 2.97 -G0U C19 C18 H15 108.453 1.91 -G0U C22 C18 H15 108.453 1.91 -G0U C18 C19 C20 105.018 1.50 -G0U C18 C19 H16 110.718 1.50 -G0U C18 C19 H17 110.718 1.50 -G0U C20 C19 H16 110.744 1.50 -G0U C20 C19 H17 110.744 1.50 -G0U H16 C19 H17 108.821 1.50 -G0U C26 C25 C24 119.594 1.50 -G0U C26 C25 H18 120.252 1.50 -G0U C24 C25 H18 120.154 1.50 -G0U C03 C27 C26 119.942 1.50 -G0U C03 C27 H19 119.744 1.50 -G0U C26 C27 H19 120.314 1.50 -G0U C30 C29 N28 103.852 1.50 -G0U C30 C29 H20 111.096 1.50 -G0U C30 C29 H21 111.096 1.50 -G0U N28 C29 H20 110.330 1.50 -G0U N28 C29 H21 110.330 1.50 -G0U H20 C29 H21 109.052 1.50 -G0U C31 C30 C29 104.849 1.56 -G0U C31 C30 H22 110.683 1.50 -G0U C31 C30 H23 110.683 1.50 -G0U C29 C30 H22 110.806 1.50 -G0U C29 C30 H23 110.806 1.50 -G0U H22 C30 H23 108.899 1.50 -G0U C32 C31 C30 104.593 1.50 -G0U C32 C31 H24 110.394 1.50 -G0U C32 C31 H25 110.394 1.50 -G0U C30 C31 H24 110.945 1.50 -G0U C30 C31 H25 110.945 1.50 -G0U H24 C31 H25 108.838 1.50 -G0U O33 C32 C31 127.395 1.50 -G0U O33 C32 N28 125.033 1.50 -G0U C31 C32 N28 107.573 1.50 -G0U C04 N05 C06 128.841 2.10 -G0U C04 N05 H26 116.337 2.39 -G0U C06 N05 H26 114.822 1.60 -G0U C06 N07 C08 113.981 1.50 -G0U C17 N16 C15 121.726 2.30 -G0U C17 N16 H27 118.979 1.91 -G0U C15 N16 H27 119.296 1.50 -G0U C06 N23 C15 119.177 1.50 -G0U C32 N28 C26 124.698 2.09 -G0U C32 N28 C29 112.784 1.50 -G0U C26 N28 C29 122.517 1.90 -G0U C01 O02 C03 117.777 1.50 +G0U C09 C10 C11 107.783 1.50 +G0U C09 C10 C13 126.035 2.00 +G0U C11 C10 C13 126.182 3.00 +G0U C08 N12 C11 108.473 1.50 +G0U C08 N12 H1 125.520 1.50 +G0U C11 N12 H1 126.012 1.50 +G0U C10 C13 N14 180.000 3.00 +G0U N23 C15 N16 118.484 1.50 +G0U N23 C15 C09 119.396 1.50 +G0U N16 C15 C09 122.120 1.50 +G0U N16 C17 C18 111.439 3.00 +G0U N16 C17 H2 108.944 1.50 +G0U N16 C17 H3 108.944 1.50 +G0U C18 C17 H2 109.159 1.50 +G0U C18 C17 H3 109.159 1.50 +G0U H2 C17 H3 108.001 2.24 +G0U C19 C20 C21 106.202 3.00 +G0U C19 C20 H4 110.744 1.50 +G0U C19 C20 H5 110.744 1.50 +G0U C21 C20 H4 110.565 1.50 +G0U C21 C20 H5 110.565 1.50 +G0U H4 C20 H5 108.604 1.88 +G0U C20 C21 C22 106.202 3.00 +G0U C20 C21 H6 110.565 1.50 +G0U C20 C21 H7 110.565 1.50 +G0U C22 C21 H6 110.744 1.50 +G0U C22 C21 H7 110.744 1.50 +G0U H6 C21 H7 108.604 1.88 +G0U C18 C22 C21 104.982 2.68 +G0U C18 C22 H8 110.697 1.50 +G0U C18 C22 H9 110.697 1.50 +G0U C21 C22 H8 110.743 1.50 +G0U C21 C22 H9 110.743 1.50 +G0U H8 C22 H9 108.721 1.84 +G0U C04 C24 C25 119.896 1.50 +G0U C04 C24 H10 119.569 1.50 +G0U C25 C24 H10 120.535 1.50 +G0U C27 C26 N28 118.902 2.40 +G0U C27 C26 C25 121.520 1.50 +G0U N28 C26 C25 119.577 2.49 +G0U O02 C01 H11 109.437 1.50 +G0U O02 C01 H12 109.437 1.50 +G0U O02 C01 H13 109.437 1.50 +G0U H11 C01 H12 109.501 1.55 +G0U H11 C01 H13 109.501 1.55 +G0U H12 C01 H13 109.501 1.55 +G0U O02 C03 C27 123.610 3.00 +G0U O02 C03 C04 117.478 1.50 +G0U C27 C03 C04 118.912 2.05 +G0U C03 C04 N05 118.219 3.00 +G0U C03 C04 C24 120.159 2.95 +G0U N05 C04 C24 121.622 3.00 +G0U N05 C06 N07 117.977 3.00 +G0U N05 C06 N23 116.565 3.00 +G0U N07 C06 N23 125.457 1.50 +G0U N07 C08 C09 125.189 1.50 +G0U N07 C08 N12 126.330 2.85 +G0U C09 C08 N12 108.481 1.50 +G0U C08 C09 C15 116.832 1.50 +G0U C08 C09 C10 107.238 1.51 +G0U C15 C09 C10 135.930 3.00 +G0U N12 C11 C10 108.020 3.00 +G0U N12 C11 H14 125.637 1.50 +G0U C10 C11 H14 126.343 3.00 +G0U C17 C18 C19 113.162 3.00 +G0U C17 C18 C22 113.162 3.00 +G0U C17 C18 H15 108.296 1.89 +G0U C19 C18 C22 103.195 1.77 +G0U C19 C18 H15 108.301 2.96 +G0U C22 C18 H15 108.301 2.96 +G0U C18 C19 C20 104.982 2.68 +G0U C18 C19 H16 110.697 1.50 +G0U C18 C19 H17 110.697 1.50 +G0U C20 C19 H16 110.743 1.50 +G0U C20 C19 H17 110.743 1.50 +G0U H16 C19 H17 108.721 1.84 +G0U C26 C25 C24 119.609 1.50 +G0U C26 C25 H18 120.325 1.50 +G0U C24 C25 H18 120.066 1.50 +G0U C03 C27 C26 119.904 1.50 +G0U C03 C27 H19 119.729 1.50 +G0U C26 C27 H19 120.367 1.50 +G0U C30 C29 N28 103.703 1.50 +G0U C30 C29 H20 111.236 1.50 +G0U C30 C29 H21 111.236 1.50 +G0U N28 C29 H20 110.681 1.50 +G0U N28 C29 H21 110.681 1.50 +G0U H20 C29 H21 108.858 1.50 +G0U C31 C30 C29 105.137 2.02 +G0U C31 C30 H22 110.703 1.50 +G0U C31 C30 H23 110.703 1.50 +G0U C29 C30 H22 110.813 1.50 +G0U C29 C30 H23 110.813 1.50 +G0U H22 C30 H23 108.871 1.50 +G0U C32 C31 C30 104.579 1.50 +G0U C32 C31 H24 110.409 1.50 +G0U C32 C31 H25 110.409 1.50 +G0U C30 C31 H24 111.024 1.50 +G0U C30 C31 H25 111.024 1.50 +G0U H24 C31 H25 108.814 1.50 +G0U O33 C32 C31 127.724 1.50 +G0U O33 C32 N28 124.420 1.50 +G0U C31 C32 N28 107.856 1.50 +G0U C04 N05 C06 129.021 3.00 +G0U C04 N05 H26 116.064 3.00 +G0U C06 N05 H26 114.915 1.50 +G0U C06 N07 C08 113.975 1.50 +G0U C17 N16 C15 123.611 1.50 +G0U C17 N16 H27 117.665 3.00 +G0U C15 N16 H27 118.724 1.50 +G0U C06 N23 C15 119.150 1.50 +G0U C32 N28 C26 124.672 3.00 +G0U C32 N28 C29 113.504 1.50 +G0U C26 N28 C29 121.824 1.50 +G0U C01 O02 C03 117.766 1.50 loop_ _chem_comp_tor.comp_id @@ -288,41 +354,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -G0U const_34 C08 C09 C10 C13 180.000 10.0 2 -G0U const_55 C13 C10 C11 N12 180.000 10.0 2 -G0U other_tor_1 N14 C13 C10 C09 90.000 10.0 1 -G0U sp3_sp3_56 H11 C01 O02 C03 -60.000 10.0 3 -G0U const_sp2_sp2_8 O02 C03 C04 N05 0.000 5.0 2 -G0U const_11 O02 C03 C27 C26 180.000 10.0 2 -G0U sp2_sp2_5 C27 C03 O02 C01 180.000 5.0 2 -G0U sp2_sp2_11 C03 C04 N05 C06 180.000 5.0 2 -G0U sp2_sp2_15 N07 C06 N05 C04 180.000 5.0 2 -G0U const_26 N05 C06 N07 C08 180.000 10.0 2 -G0U const_24 N05 C06 N23 C15 180.000 10.0 2 -G0U const_29 N07 C08 C09 C15 0.000 10.0 2 -G0U const_27 C09 C08 N07 C06 0.000 10.0 2 -G0U sp3_sp3_16 C17 C18 C19 C20 60.000 10.0 3 -G0U const_39 N07 C08 N12 C11 180.000 10.0 2 -G0U const_41 C10 C11 N12 C08 0.000 10.0 2 -G0U sp3_sp3_37 N28 C29 C30 C31 60.000 10.0 3 -G0U sp2_sp3_7 C32 N28 C29 C30 0.000 10.0 6 -G0U sp3_sp3_46 C29 C30 C31 C32 -60.000 10.0 3 -G0U sp2_sp3_4 O33 C32 C31 C30 180.000 10.0 6 -G0U sp2_sp2_4 O33 C32 N28 C26 0.000 5.0 2 -G0U const_50 C08 C09 C15 N16 180.000 10.0 2 -G0U sp2_sp2_21 N23 C15 N16 C17 0.000 5.0 2 -G0U const_22 N16 C15 N23 C06 180.000 10.0 2 -G0U sp3_sp3_60 N16 C17 C18 C19 -60.000 10.0 3 -G0U sp2_sp3_14 C15 N16 C17 C18 120.000 10.0 6 -G0U sp3_sp3_1 C18 C19 C20 C21 60.000 10.0 3 -G0U sp3_sp3_68 C19 C20 C21 C22 180.000 10.0 3 -G0U sp3_sp3_28 C20 C21 C22 C18 -60.000 10.0 3 -G0U sp3_sp3_22 C17 C18 C22 C21 -60.000 10.0 3 -G0U const_sp2_sp2_3 N05 C04 C24 C25 180.000 5.0 2 -G0U const_45 C04 C24 C25 C26 0.000 10.0 2 -G0U const_17 C24 C25 C26 C27 0.000 10.0 2 -G0U const_15 N28 C26 C27 C03 180.000 10.0 2 -G0U sp2_sp2_8 C27 C26 N28 C32 0.000 5.0 2 +G0U const_0 C08 C09 C10 C13 180.000 0.0 1 +G0U const_1 C13 C10 C11 N12 180.000 0.0 1 +G0U sp2_sp3_1 H11 C01 O02 C03 -60.000 20.0 3 +G0U const_2 O02 C03 C04 N05 0.000 0.0 1 +G0U const_3 O02 C03 C27 C26 180.000 0.0 1 +G0U sp2_sp2_1 C27 C03 O02 C01 180.000 5.0 2 +G0U sp2_sp2_2 C03 C04 N05 C06 180.000 5.0 2 +G0U sp2_sp2_3 N07 C06 N05 C04 180.000 5.0 2 +G0U const_4 N05 C06 N07 C08 180.000 0.0 1 +G0U const_5 N05 C06 N23 C15 180.000 0.0 1 +G0U const_6 N07 C08 C09 C15 0.000 0.0 1 +G0U const_7 C09 C08 N07 C06 0.000 0.0 1 +G0U sp3_sp3_1 C17 C18 C19 C20 60.000 10.0 3 +G0U const_8 N07 C08 N12 C11 180.000 0.0 1 +G0U const_9 C10 C11 N12 C08 0.000 0.0 1 +G0U sp3_sp3_2 N28 C29 C30 C31 60.000 10.0 3 +G0U sp2_sp3_2 C32 N28 C29 C30 0.000 20.0 6 +G0U sp3_sp3_3 C29 C30 C31 C32 -60.000 10.0 3 +G0U sp2_sp3_3 O33 C32 C31 C30 180.000 20.0 6 +G0U sp2_sp2_4 O33 C32 N28 C26 0.000 5.0 1 +G0U const_10 C08 C09 C15 N16 180.000 0.0 1 +G0U sp2_sp2_5 N23 C15 N16 C17 0.000 5.0 2 +G0U const_11 N16 C15 N23 C06 180.000 0.0 1 +G0U sp3_sp3_4 N16 C17 C18 C19 -60.000 10.0 3 +G0U sp2_sp3_4 C15 N16 C17 C18 120.000 20.0 6 +G0U sp3_sp3_5 C18 C19 C20 C21 60.000 10.0 3 +G0U sp3_sp3_6 C19 C20 C21 C22 180.000 10.0 3 +G0U sp3_sp3_7 C20 C21 C22 C18 -60.000 10.0 3 +G0U sp3_sp3_8 C17 C18 C22 C21 -60.000 10.0 3 +G0U const_12 N05 C04 C24 C25 180.000 0.0 1 +G0U const_13 C04 C24 C25 C26 0.000 0.0 1 +G0U const_14 C24 C25 C26 C27 0.000 0.0 1 +G0U const_15 N28 C26 C27 C03 180.000 0.0 1 +G0U sp2_sp2_6 C27 C26 N28 C32 0.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -339,20 +404,16 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -G0U plan-1 C06 0.020 G0U plan-1 C08 0.020 G0U plan-1 C09 0.020 G0U plan-1 C10 0.020 G0U plan-1 C11 0.020 G0U plan-1 C13 0.020 G0U plan-1 C15 0.020 -G0U plan-1 H1 0.020 +G0U plan-1 H1 0.020 G0U plan-1 H14 0.020 -G0U plan-1 N05 0.020 G0U plan-1 N07 0.020 G0U plan-1 N12 0.020 -G0U plan-1 N16 0.020 -G0U plan-1 N23 0.020 G0U plan-2 C03 0.020 G0U plan-2 C04 0.020 G0U plan-2 C24 0.020 @@ -365,22 +426,65 @@ G0U plan-2 H19 0.020 G0U plan-2 N05 0.020 G0U plan-2 N28 0.020 G0U plan-2 O02 0.020 -G0U plan-3 C31 0.020 -G0U plan-3 C32 0.020 -G0U plan-3 N28 0.020 -G0U plan-3 O33 0.020 -G0U plan-4 C04 0.020 -G0U plan-4 C06 0.020 -G0U plan-4 H26 0.020 -G0U plan-4 N05 0.020 -G0U plan-5 C15 0.020 -G0U plan-5 C17 0.020 -G0U plan-5 H27 0.020 -G0U plan-5 N16 0.020 -G0U plan-6 C26 0.020 -G0U plan-6 C29 0.020 -G0U plan-6 C32 0.020 -G0U plan-6 N28 0.020 +G0U plan-3 C06 0.020 +G0U plan-3 C08 0.020 +G0U plan-3 C09 0.020 +G0U plan-3 C10 0.020 +G0U plan-3 C15 0.020 +G0U plan-3 N05 0.020 +G0U plan-3 N07 0.020 +G0U plan-3 N12 0.020 +G0U plan-3 N16 0.020 +G0U plan-3 N23 0.020 +G0U plan-4 C31 0.020 +G0U plan-4 C32 0.020 +G0U plan-4 N28 0.020 +G0U plan-4 O33 0.020 +G0U plan-5 C04 0.020 +G0U plan-5 C06 0.020 +G0U plan-5 H26 0.020 +G0U plan-5 N05 0.020 +G0U plan-6 C15 0.020 +G0U plan-6 C17 0.020 +G0U plan-6 H27 0.020 +G0U plan-6 N16 0.020 +G0U plan-7 C26 0.020 +G0U plan-7 C29 0.020 +G0U plan-7 C32 0.020 +G0U plan-7 N28 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +G0U ring-1 C10 YES +G0U ring-1 N12 YES +G0U ring-1 C08 YES +G0U ring-1 C09 YES +G0U ring-1 C11 YES +G0U ring-2 C24 YES +G0U ring-2 C26 YES +G0U ring-2 C03 YES +G0U ring-2 C04 YES +G0U ring-2 C25 YES +G0U ring-2 C27 YES +G0U ring-3 C15 YES +G0U ring-3 C06 YES +G0U ring-3 C08 YES +G0U ring-3 C09 YES +G0U ring-3 N07 YES +G0U ring-3 N23 YES +G0U ring-4 C20 NO +G0U ring-4 C21 NO +G0U ring-4 C22 NO +G0U ring-4 C18 NO +G0U ring-4 C19 NO +G0U ring-5 C29 NO +G0U ring-5 C30 NO +G0U ring-5 C31 NO +G0U ring-5 C32 NO +G0U ring-5 N28 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -388,19 +492,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -G0U InChI InChI 1.03 InChI=1S/C24H27N7O2/c1-33-19-11-17(31-10-4-7-20(31)32)8-9-18(19)28-24-29-22(26-13-15-5-2-3-6-15)21-16(12-25)14-27-23(21)30-24/h8-9,11,14-15H,2-7,10,13H2,1H3,(H3,26,27,28,29,30) -G0U InChIKey InChI 1.03 HNTNJDLDWXMVRF-UHFFFAOYSA-N -G0U SMILES_CANONICAL CACTVS 3.385 COc1cc(ccc1Nc2nc(NCC3CCCC3)c4c([nH]cc4C#N)n2)N5CCCC5=O -G0U SMILES CACTVS 3.385 COc1cc(ccc1Nc2nc(NCC3CCCC3)c4c([nH]cc4C#N)n2)N5CCCC5=O -G0U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 COc1cc(ccc1Nc2nc3c(c(c[nH]3)C#N)c(n2)NCC4CCCC4)N5CCCC5=O -G0U SMILES "OpenEye OEToolkits" 2.0.7 COc1cc(ccc1Nc2nc3c(c(c[nH]3)C#N)c(n2)NCC4CCCC4)N5CCCC5=O +G0U InChI InChI 1.03 "InChI=1S/C24H27N7O2/c1-33-19-11-17(31-10-4-7-20(31)32)8-9-18(19)28-24-29-22(26-13-15-5-2-3-6-15)21-16(12-25)14-27-23(21)30-24/h8-9,11,14-15H,2-7,10,13H2,1H3,(H3,26,27,28,29,30)" +G0U InChIKey InChI 1.03 HNTNJDLDWXMVRF-UHFFFAOYSA-N +G0U SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1Nc2nc(NCC3CCCC3)c4c([nH]cc4C#N)n2)N5CCCC5=O" +G0U SMILES CACTVS 3.385 "COc1cc(ccc1Nc2nc(NCC3CCCC3)c4c([nH]cc4C#N)n2)N5CCCC5=O" +G0U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1Nc2nc3c(c(c[nH]3)C#N)c(n2)NCC4CCCC4)N5CCCC5=O" +G0U SMILES "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1Nc2nc3c(c(c[nH]3)C#N)c(n2)NCC4CCCC4)N5CCCC5=O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -G0U acedrg 243 "dictionary generator" -G0U acedrg_database 11 "data source" -G0U rdkit 2017.03.2 "Chemoinformatics tool" -G0U refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +G0U acedrg 326 "dictionary generator" +G0U acedrg_database 12 "data source" +G0U rdkit 2023.03.3 "Chemoinformatics tool" +G0U servalcat 0.4.120 'optimization tool' diff --git a/g/G45.cif b/g/G45.cif index ee922016c..efae7c19a 100644 --- a/g/G45.cif +++ b/g/G45.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,150 +7,216 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -G45 G45 5-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-cyano-phenyl]-~{N},~{N}-dimethyl-thiophene-2-sulfonamide NON-POLYMER 59 35 . -# +G45 G45 "5-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-cyano-phenyl]-~{N},~{N}-dimethyl-thiophene-2-sulfonamide" NON-POLYMER 59 35 . + data_comp_G45 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -G45 N9 N NSP 0 31.963 -24.835 99.346 -G45 C8 C CSP 0 31.433 -24.464 98.395 -G45 N7 N NH2 0 31.371 -21.635 97.674 -G45 C5 C CR56 0 29.598 -24.339 95.080 -G45 C6 C CR56 0 29.686 -22.951 94.964 -G45 C2 C CR6 0 30.759 -22.608 96.984 -G45 C4 C CT 0 29.994 -25.007 96.372 -G45 O35 O O 0 38.381 -28.092 93.212 -G45 S30 S S3 0 37.916 -26.910 92.555 -G45 O34 O O 0 38.076 -26.793 91.140 -G45 N31 N NT 0 38.673 -25.634 93.234 -G45 C33 C CH3 0 39.100 -25.756 94.629 -G45 C32 C CH3 0 38.219 -24.296 92.849 -G45 C28 C CR5 0 36.209 -26.798 92.878 -G45 C27 C CR15 0 35.195 -26.403 92.018 -G45 C26 C CR15 0 33.908 -26.446 92.657 -G45 S29 S S2 0 35.588 -27.193 94.371 -G45 C25 C CR5 0 34.001 -26.871 93.966 -G45 C21 C CR6 0 32.937 -27.056 94.956 -G45 C20 C CR16 0 32.820 -28.259 95.651 -G45 C19 C CR6 0 31.802 -28.430 96.586 -G45 C23 C CSP 0 31.685 -29.672 97.307 -G45 N24 N NSP 0 31.582 -30.644 97.914 -G45 C18 C CR16 0 30.902 -27.398 96.823 -G45 C22 C CR16 0 32.020 -26.031 95.201 -G45 C17 C CR6 0 30.980 -26.191 96.124 -G45 C14 C CH1 0 28.691 -25.385 97.168 -G45 C16 C CH3 0 27.772 -26.382 96.461 -G45 C15 C CH3 0 27.823 -24.206 97.620 -G45 C3 C CR6 0 30.746 -23.991 97.252 -G45 C10 C CR5 0 29.155 -24.790 93.856 -G45 C13 C CH3 0 28.871 -26.165 93.362 -G45 N11 N NR5 0 28.988 -23.692 93.096 -G45 N12 N NRD5 0 29.313 -22.551 93.766 -G45 O1 O O2 0 30.092 -22.064 95.923 -G45 H1 H H 0 31.301 -20.806 97.418 -G45 H2 H H 0 31.842 -21.824 98.377 -G45 H3 H H 0 39.842 -26.390 94.681 -G45 H4 H H 0 38.353 -26.087 95.164 -G45 H5 H H 0 39.391 -24.892 94.980 -G45 H6 H H 0 38.926 -23.649 93.041 -G45 H7 H H 0 37.423 -24.069 93.367 -G45 H8 H H 0 38.006 -24.266 91.896 -G45 H9 H H 0 35.329 -26.137 91.125 -G45 H10 H H 0 33.103 -26.211 92.228 -G45 H11 H H 0 33.426 -28.949 95.493 -G45 H12 H H 0 30.216 -27.532 97.456 -G45 H13 H H 0 32.104 -25.223 94.726 -G45 H14 H H 0 28.964 -25.825 98.005 -G45 H15 H H 0 28.295 -27.078 96.029 -G45 H16 H H 0 27.242 -25.918 95.791 -G45 H17 H H 0 27.176 -26.790 97.113 -G45 H18 H H 0 27.659 -23.604 96.876 -G45 H19 H H 0 28.269 -23.721 98.336 -G45 H20 H H 0 26.971 -24.540 97.951 -G45 H21 H H 0 29.475 -26.794 93.780 -G45 H22 H H 0 28.992 -26.194 92.402 -G45 H23 H H 0 27.958 -26.404 93.576 -G45 H24 H H 0 28.699 -23.690 92.247 +G45 N9 N1 N NSP 0 0.139 -0.948 3.710 +G45 C8 C1 C CSP 0 -0.824 -0.506 3.278 +G45 N7 N2 N NH2 0 -3.131 0.012 4.909 +G45 C5 C2 C CR56 0 -3.346 1.128 0.917 +G45 C6 C3 C CR56 0 -4.267 1.396 1.938 +G45 C2 C4 C CR6 0 -3.051 0.301 3.602 +G45 C4 C5 C CT 0 -2.126 0.274 1.202 +G45 O35 O1 O O 0 6.741 -2.211 -1.751 +G45 S30 S1 S S3 0 5.357 -2.585 -1.738 +G45 O34 O2 O O 0 4.927 -3.615 -0.837 +G45 N31 N3 N N30 0 4.900 -2.971 -3.253 +G45 C33 C6 C CH3 0 5.325 -2.069 -4.345 +G45 C32 C7 C CH3 0 3.579 -3.607 -3.437 +G45 C28 C8 C CR5 0 4.475 -1.145 -1.267 +G45 C27 C9 C CR15 0 4.904 0.151 -1.329 +G45 C26 C10 C CR15 0 3.944 1.091 -0.863 +G45 S29 S2 S S2 0 2.881 -1.175 -0.627 +G45 C25 C11 C CR5 0 2.733 0.537 -0.435 +G45 C21 C12 C CR6 0 1.526 1.194 0.113 +G45 C20 C13 C CR16 0 1.521 2.553 0.401 +G45 C19 C14 C CR6 0 0.391 3.167 0.920 +G45 C23 C15 C CSP 0 0.402 4.579 1.208 +G45 N24 N4 N NSP 0 0.411 5.699 1.436 +G45 C18 C16 C CR16 0 -0.750 2.414 1.166 +G45 C22 C17 C CR16 0 0.364 0.463 0.379 +G45 C17 C18 C CR6 0 -0.807 1.048 0.879 +G45 C14 C19 C CH1 0 -2.350 -1.177 0.567 +G45 C16 C20 C CH3 0 -3.583 -1.999 1.043 +G45 C15 C21 C CH3 0 -2.308 -1.279 -0.981 +G45 C3 C22 C CR6 0 -2.019 0.043 2.741 +G45 C10 C23 C CR5 0 -3.850 1.834 -0.162 +G45 C13 C24 C CH3 0 -3.378 2.022 -1.559 +G45 N11 N5 N NH1 0 -4.987 2.416 0.263 +G45 N12 N6 N N20 0 -5.282 2.153 1.564 +G45 O1 O3 O O 0 -4.210 0.927 3.221 +G45 H1 H1 H H 0 -3.841 0.231 5.369 +G45 H2 H2 H H 0 -2.484 -0.402 5.318 +G45 H3 H3 H H 0 4.897 -1.204 -4.217 +G45 H4 H4 H H 0 5.081 -2.422 -5.222 +G45 H5 H5 H H 0 6.291 -1.956 -4.308 +G45 H6 H6 H H 0 3.420 -3.851 -4.369 +G45 H7 H7 H H 0 2.891 -2.980 -3.150 +G45 H8 H8 H H 0 3.529 -4.409 -2.888 +G45 H9 H9 H H 0 5.744 0.397 -1.645 +G45 H10 H10 H H 0 4.102 2.021 -0.853 +G45 H11 H11 H H 0 2.291 3.062 0.239 +G45 H12 H12 H H 0 -1.506 2.844 1.518 +G45 H13 H13 H H 0 0.360 -0.454 0.188 +G45 H14 H14 H H 0 -1.581 -1.734 0.852 +G45 H15 H15 H H 0 -3.541 -2.902 0.681 +G45 H16 H16 H H 0 -4.404 -1.570 0.743 +G45 H17 H17 H H 0 -3.591 -2.057 2.011 +G45 H18 H18 H H 0 -1.630 -0.681 -1.332 +G45 H19 H19 H H 0 -3.172 -1.033 -1.356 +G45 H20 H20 H H 0 -2.092 -2.190 -1.243 +G45 H21 H21 H H 0 -2.412 1.980 -1.582 +G45 H22 H22 H H 0 -3.670 2.885 -1.885 +G45 H23 H23 H H 0 -3.743 1.325 -2.120 +G45 H24 H24 H H 0 -5.510 2.918 -0.231 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +G45 N9 N(CC[6]) +G45 C8 C(C[6]C[6]2)(N) +G45 N7 N(C[6]C[6]O[6])(H)2 +G45 C5 C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]C)(C[5a]N[5a]C){1|C<2>,1|H<1>,3|C<3>} +G45 C6 C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(O[6]C[6]){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +G45 C2 C[6](O[6]C[5a,6])(C[6]C[6]C)(NHH){1|C<4>,1|N<2>,2|C<3>} +G45 C4 C[6](C[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]C)(CCCH){1|C<4>,1|N<2>,1|O<2>,2|C<3>,2|H<1>,2|N<3>} +G45 O35 O(SC[5a]NO) +G45 S30 S(C[5a]C[5a]S[5a])(NCC)(O)2 +G45 O34 O(SC[5a]NO) +G45 N31 N(SC[5a]OO)(CH3)2 +G45 C33 C(NCS)(H)3 +G45 C32 C(NCS)(H)3 +G45 C28 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO){1|C<3>,1|H<1>} +G45 C27 C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H){1|C<3>} +G45 C26 C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|S<4>,2|C<3>} +G45 S29 S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S){2|C<3>,2|H<1>} +G45 C25 C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|S<4>,2|C<3>,3|H<1>} +G45 C21 C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|C<2>,1|C<4>,1|H<1>,3|C<3>} +G45 C20 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|S<2>,2|C<3>,2|H<1>} +G45 C19 C[6a](C[6a]C[6a]H)2(CN){1|C<4>,2|C<3>} +G45 C23 C(C[6a]C[6a]2)(N) +G45 N24 N(CC[6a]) +G45 C18 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]C)(H){1|C<4>,2|H<1>,3|C<3>} +G45 C22 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C[6])(H){1|C<4>,1|S<2>,2|H<1>,4|C<3>} +G45 C17 C[6a](C[6]C[5a,6]C[6]C)(C[6a]C[6a]H)2{2|C<2>,5|C<3>} +G45 C14 C(C[6]C[5a,6]C[6a]C[6])(CH3)2(H) +G45 C16 C(CC[6]CH)(H)3 +G45 C15 C(CC[6]CH)(H)3 +G45 C3 C[6](C[6]C[5a,6]C[6a]C)(C[6]O[6]N)(CN){4|C<3>} +G45 C10 C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3){1|C<4>,1|O<2>,2|C<3>} +G45 C13 C(C[5a]C[5a,6]N[5a])(H)3 +G45 N11 N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<4>,1|O<2>} +G45 N12 N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H){1|C<3>,2|C<4>} +G45 O1 O[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]N){1|C<2>,1|C<3>,1|C<4>,1|N<3>} +G45 H1 H(NC[6]H) +G45 H2 H(NC[6]H) +G45 H3 H(CHHN) +G45 H4 H(CHHN) +G45 H5 H(CHHN) +G45 H6 H(CHHN) +G45 H7 H(CHHN) +G45 H8 H(CHHN) +G45 H9 H(C[5a]C[5a]2) +G45 H10 H(C[5a]C[5a]2) +G45 H11 H(C[6a]C[6a]2) +G45 H12 H(C[6a]C[6a]2) +G45 H13 H(C[6a]C[6a]2) +G45 H14 H(CC[6]CC) +G45 H15 H(CCHH) +G45 H16 H(CCHH) +G45 H17 H(CCHH) +G45 H18 H(CCHH) +G45 H19 H(CCHH) +G45 H20 H(CCHH) +G45 H21 H(CC[5a]HH) +G45 H22 H(CC[5a]HH) +G45 H23 H(CC[5a]HH) +G45 H24 H(N[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -G45 S30 O34 DOUBLE n 1.429 0.0100 1.429 0.0100 -G45 O35 S30 DOUBLE n 1.429 0.0100 1.429 0.0100 -G45 S30 N31 SINGLE n 1.628 0.0109 1.628 0.0109 -G45 S30 C28 SINGLE n 1.740 0.0137 1.740 0.0137 -G45 C28 C27 DOUBLE y 1.373 0.0200 1.373 0.0200 -G45 C27 C26 SINGLE y 1.413 0.0154 1.413 0.0154 -G45 N11 N12 SINGLE y 1.361 0.0100 1.361 0.0100 -G45 C10 N11 SINGLE y 1.348 0.0100 1.348 0.0100 -G45 N31 C32 SINGLE n 1.461 0.0113 1.461 0.0113 -G45 N31 C33 SINGLE n 1.461 0.0113 1.461 0.0113 -G45 C28 S29 SINGLE y 1.695 0.0200 1.695 0.0200 -G45 C6 N12 DOUBLE y 1.314 0.0100 1.314 0.0100 -G45 C10 C13 SINGLE n 1.487 0.0100 1.487 0.0100 -G45 C26 C25 DOUBLE y 1.363 0.0200 1.363 0.0200 -G45 C5 C10 DOUBLE y 1.381 0.0187 1.381 0.0187 -G45 C5 C6 SINGLE y 1.396 0.0200 1.396 0.0200 -G45 C6 O1 SINGLE n 1.368 0.0100 1.368 0.0100 -G45 S29 C25 SINGLE y 1.695 0.0200 1.695 0.0200 -G45 C25 C21 SINGLE n 1.464 0.0100 1.464 0.0100 -G45 C5 C4 SINGLE n 1.500 0.0100 1.500 0.0100 -G45 C2 O1 SINGLE n 1.362 0.0100 1.362 0.0100 -G45 C21 C22 SINGLE y 1.392 0.0100 1.392 0.0100 -G45 C22 C17 DOUBLE y 1.389 0.0100 1.389 0.0100 -G45 C21 C20 DOUBLE y 1.392 0.0100 1.392 0.0100 -G45 C14 C16 SINGLE n 1.522 0.0129 1.522 0.0129 -G45 C4 C17 SINGLE n 1.547 0.0100 1.547 0.0100 -G45 C4 C14 SINGLE n 1.540 0.0145 1.540 0.0145 -G45 C4 C3 SINGLE n 1.510 0.0182 1.510 0.0182 -G45 C18 C17 SINGLE y 1.387 0.0100 1.387 0.0100 -G45 C14 C15 SINGLE n 1.522 0.0129 1.522 0.0129 -G45 C2 C3 DOUBLE n 1.373 0.0200 1.373 0.0200 -G45 N7 C2 SINGLE n 1.337 0.0100 1.337 0.0100 -G45 C20 C19 SINGLE y 1.392 0.0100 1.392 0.0100 -G45 C8 C3 SINGLE n 1.413 0.0100 1.413 0.0100 -G45 C19 C18 DOUBLE y 1.387 0.0103 1.387 0.0103 -G45 C19 C23 SINGLE n 1.441 0.0104 1.441 0.0104 -G45 N9 C8 TRIPLE n 1.149 0.0200 1.149 0.0200 -G45 C23 N24 TRIPLE n 1.149 0.0200 1.149 0.0200 -G45 N7 H1 SINGLE n 1.016 0.0100 0.868 0.0193 -G45 N7 H2 SINGLE n 1.016 0.0100 0.868 0.0193 -G45 C33 H3 SINGLE n 1.089 0.0100 0.977 0.0113 -G45 C33 H4 SINGLE n 1.089 0.0100 0.977 0.0113 -G45 C33 H5 SINGLE n 1.089 0.0100 0.977 0.0113 -G45 C32 H6 SINGLE n 1.089 0.0100 0.977 0.0113 -G45 C32 H7 SINGLE n 1.089 0.0100 0.977 0.0113 -G45 C32 H8 SINGLE n 1.089 0.0100 0.977 0.0113 -G45 C27 H9 SINGLE n 1.082 0.0130 0.942 0.0153 -G45 C26 H10 SINGLE n 1.082 0.0130 0.942 0.0154 -G45 C20 H11 SINGLE n 1.082 0.0130 0.932 0.0100 -G45 C18 H12 SINGLE n 1.082 0.0130 0.945 0.0102 -G45 C22 H13 SINGLE n 1.082 0.0130 0.942 0.0177 -G45 C14 H14 SINGLE n 1.089 0.0100 0.988 0.0188 -G45 C16 H15 SINGLE n 1.089 0.0100 0.973 0.0146 -G45 C16 H16 SINGLE n 1.089 0.0100 0.973 0.0146 -G45 C16 H17 SINGLE n 1.089 0.0100 0.973 0.0146 -G45 C15 H18 SINGLE n 1.089 0.0100 0.973 0.0146 -G45 C15 H19 SINGLE n 1.089 0.0100 0.973 0.0146 -G45 C15 H20 SINGLE n 1.089 0.0100 0.973 0.0146 -G45 C13 H21 SINGLE n 1.089 0.0100 0.968 0.0120 -G45 C13 H22 SINGLE n 1.089 0.0100 0.968 0.0120 -G45 C13 H23 SINGLE n 1.089 0.0100 0.968 0.0120 -G45 N11 H24 SINGLE n 1.016 0.0100 0.896 0.0200 +G45 S30 O34 DOUBLE n 1.432 0.0100 1.432 0.0100 +G45 O35 S30 DOUBLE n 1.432 0.0100 1.432 0.0100 +G45 S30 N31 SINGLE n 1.605 0.0171 1.605 0.0171 +G45 S30 C28 SINGLE n 1.751 0.0165 1.751 0.0165 +G45 C28 C27 DOUBLE y 1.360 0.0200 1.360 0.0200 +G45 C27 C26 SINGLE y 1.413 0.0112 1.413 0.0112 +G45 N11 N12 SINGLE y 1.361 0.0100 1.361 0.0100 +G45 C10 N11 SINGLE y 1.348 0.0100 1.348 0.0100 +G45 N31 C32 SINGLE n 1.469 0.0115 1.469 0.0115 +G45 N31 C33 SINGLE n 1.469 0.0115 1.469 0.0115 +G45 C28 S29 SINGLE y 1.728 0.0129 1.728 0.0129 +G45 C6 N12 DOUBLE y 1.320 0.0100 1.320 0.0100 +G45 C10 C13 SINGLE n 1.486 0.0100 1.486 0.0100 +G45 C26 C25 DOUBLE y 1.373 0.0200 1.373 0.0200 +G45 C5 C10 DOUBLE y 1.379 0.0100 1.379 0.0100 +G45 C5 C6 SINGLE y 1.395 0.0200 1.395 0.0200 +G45 C6 O1 SINGLE n 1.367 0.0100 1.367 0.0100 +G45 S29 C25 SINGLE y 1.731 0.0100 1.731 0.0100 +G45 C25 C21 SINGLE n 1.469 0.0100 1.469 0.0100 +G45 C5 C4 SINGLE n 1.505 0.0100 1.505 0.0100 +G45 C2 O1 SINGLE n 1.368 0.0100 1.368 0.0100 +G45 C21 C22 SINGLE y 1.394 0.0100 1.394 0.0100 +G45 C22 C17 DOUBLE y 1.391 0.0100 1.391 0.0100 +G45 C21 C20 DOUBLE y 1.389 0.0100 1.389 0.0100 +G45 C14 C16 SINGLE n 1.526 0.0167 1.526 0.0167 +G45 C4 C17 SINGLE n 1.543 0.0100 1.543 0.0100 +G45 C4 C14 SINGLE n 1.542 0.0152 1.542 0.0152 +G45 C4 C3 SINGLE n 1.522 0.0165 1.522 0.0165 +G45 C18 C17 SINGLE y 1.389 0.0100 1.389 0.0100 +G45 C14 C15 SINGLE n 1.526 0.0167 1.526 0.0167 +G45 C2 C3 DOUBLE n 1.358 0.0100 1.358 0.0100 +G45 N7 C2 SINGLE n 1.336 0.0100 1.336 0.0100 +G45 C20 C19 SINGLE y 1.390 0.0100 1.390 0.0100 +G45 C8 C3 SINGLE n 1.416 0.0100 1.416 0.0100 +G45 C19 C18 DOUBLE y 1.390 0.0100 1.390 0.0100 +G45 C19 C23 SINGLE n 1.441 0.0105 1.441 0.0105 +G45 N9 C8 TRIPLE n 1.144 0.0144 1.144 0.0144 +G45 C23 N24 TRIPLE n 1.143 0.0104 1.143 0.0104 +G45 N7 H1 SINGLE n 1.013 0.0120 0.872 0.0200 +G45 N7 H2 SINGLE n 1.013 0.0120 0.872 0.0200 +G45 C33 H3 SINGLE n 1.092 0.0100 0.974 0.0200 +G45 C33 H4 SINGLE n 1.092 0.0100 0.974 0.0200 +G45 C33 H5 SINGLE n 1.092 0.0100 0.974 0.0200 +G45 C32 H6 SINGLE n 1.092 0.0100 0.974 0.0200 +G45 C32 H7 SINGLE n 1.092 0.0100 0.974 0.0200 +G45 C32 H8 SINGLE n 1.092 0.0100 0.974 0.0200 +G45 C27 H9 SINGLE n 1.085 0.0150 0.930 0.0100 +G45 C26 H10 SINGLE n 1.085 0.0150 0.944 0.0200 +G45 C20 H11 SINGLE n 1.085 0.0150 0.937 0.0100 +G45 C18 H12 SINGLE n 1.085 0.0150 0.939 0.0102 +G45 C22 H13 SINGLE n 1.085 0.0150 0.942 0.0153 +G45 C14 H14 SINGLE n 1.092 0.0100 0.992 0.0178 +G45 C16 H15 SINGLE n 1.092 0.0100 0.972 0.0156 +G45 C16 H16 SINGLE n 1.092 0.0100 0.972 0.0156 +G45 C16 H17 SINGLE n 1.092 0.0100 0.972 0.0156 +G45 C15 H18 SINGLE n 1.092 0.0100 0.972 0.0156 +G45 C15 H19 SINGLE n 1.092 0.0100 0.972 0.0156 +G45 C15 H20 SINGLE n 1.092 0.0100 0.972 0.0156 +G45 C13 H21 SINGLE n 1.092 0.0100 0.967 0.0110 +G45 C13 H22 SINGLE n 1.092 0.0100 0.967 0.0110 +G45 C13 H23 SINGLE n 1.092 0.0100 0.967 0.0110 +G45 N11 H24 SINGLE n 1.013 0.0120 0.877 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -159,113 +224,114 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -G45 C3 C8 N9 177.512 1.74 -G45 C2 N7 H1 120.064 1.50 -G45 C2 N7 H2 120.064 1.50 -G45 H1 N7 H2 119.872 1.63 -G45 C10 C5 C6 107.543 1.55 -G45 C10 C5 C4 130.562 2.34 -G45 C6 C5 C4 121.895 2.35 -G45 N12 C6 C5 108.889 2.33 -G45 N12 C6 O1 121.641 1.50 -G45 C5 C6 O1 129.470 1.70 -G45 O1 C2 C3 122.371 1.50 -G45 O1 C2 N7 109.961 1.50 -G45 C3 C2 N7 127.668 1.50 -G45 C5 C4 C17 112.967 1.87 -G45 C5 C4 C14 111.002 2.24 -G45 C5 C4 C3 110.054 2.92 -G45 C17 C4 C14 110.263 2.03 -G45 C17 C4 C3 111.501 2.34 -G45 C14 C4 C3 110.115 2.66 -G45 O34 S30 O35 119.673 1.50 -G45 O34 S30 N31 107.265 1.50 -G45 O34 S30 C28 107.103 1.50 -G45 O35 S30 N31 107.265 1.50 -G45 O35 S30 C28 107.103 1.50 -G45 N31 S30 C28 109.471 3.00 -G45 S30 N31 C32 117.352 1.95 -G45 S30 N31 C33 117.352 1.95 -G45 C32 N31 C33 114.657 1.50 -G45 N31 C33 H3 109.463 3.00 -G45 N31 C33 H4 109.463 3.00 -G45 N31 C33 H5 109.463 3.00 -G45 H3 C33 H4 109.476 1.50 -G45 H3 C33 H5 109.476 1.50 -G45 H4 C33 H5 109.476 1.50 -G45 N31 C32 H6 109.463 3.00 -G45 N31 C32 H7 109.463 3.00 -G45 N31 C32 H8 109.463 3.00 -G45 H6 C32 H7 109.476 1.50 -G45 H6 C32 H8 109.476 1.50 -G45 H7 C32 H8 109.476 1.50 -G45 S30 C28 C27 129.129 2.00 -G45 S30 C28 S29 122.571 3.00 -G45 C27 C28 S29 108.301 3.00 -G45 C28 C27 C26 107.624 1.50 -G45 C28 C27 H9 126.434 1.50 -G45 C26 C27 H9 125.942 1.50 -G45 C27 C26 C25 107.474 1.50 -G45 C27 C26 H10 125.879 1.50 -G45 C25 C26 H10 126.647 1.50 -G45 C28 S29 C25 108.301 3.00 -G45 C26 C25 S29 108.301 3.00 -G45 C26 C25 C21 131.107 2.36 -G45 S29 C25 C21 120.592 3.00 -G45 C25 C21 C22 120.326 1.61 -G45 C25 C21 C20 120.326 1.61 -G45 C22 C21 C20 119.349 1.50 -G45 C21 C20 C19 120.591 1.50 -G45 C21 C20 H11 119.621 1.50 -G45 C19 C20 H11 119.788 1.50 -G45 C20 C19 C18 119.793 1.50 -G45 C20 C19 C23 120.104 1.50 -G45 C18 C19 C23 120.104 1.50 -G45 C19 C23 N24 177.968 1.50 -G45 C17 C18 C19 120.778 1.50 -G45 C17 C18 H12 119.433 1.50 -G45 C19 C18 H12 119.789 1.50 -G45 C21 C22 C17 120.352 1.53 -G45 C21 C22 H13 119.918 1.50 -G45 C17 C22 H13 119.730 1.50 -G45 C22 C17 C4 120.431 1.78 -G45 C22 C17 C18 119.138 1.50 -G45 C4 C17 C18 120.431 1.78 -G45 C16 C14 C4 113.198 2.74 -G45 C16 C14 C15 110.284 1.50 -G45 C16 C14 H14 107.250 1.50 -G45 C4 C14 C15 113.198 2.74 -G45 C4 C14 H14 109.342 1.50 -G45 C15 C14 H14 107.250 1.50 -G45 C14 C16 H15 109.595 1.50 -G45 C14 C16 H16 109.595 1.50 -G45 C14 C16 H17 109.595 1.50 -G45 H15 C16 H16 109.356 1.50 -G45 H15 C16 H17 109.356 1.50 -G45 H16 C16 H17 109.356 1.50 -G45 C14 C15 H18 109.595 1.50 -G45 C14 C15 H19 109.595 1.50 -G45 C14 C15 H20 109.595 1.50 -G45 H18 C15 H19 109.356 1.50 -G45 H18 C15 H20 109.356 1.50 -G45 H19 C15 H20 109.356 1.50 -G45 C4 C3 C2 121.623 3.00 -G45 C4 C3 C8 119.591 2.34 -G45 C2 C3 C8 118.787 1.50 -G45 N11 C10 C13 122.865 1.50 -G45 N11 C10 C5 107.798 1.64 -G45 C13 C10 C5 129.337 1.75 -G45 C10 C13 H21 109.478 1.50 -G45 C10 C13 H22 109.478 1.50 -G45 C10 C13 H23 109.478 1.50 -G45 H21 C13 H22 109.368 1.50 -G45 H21 C13 H23 109.368 1.50 -G45 H22 C13 H23 109.368 1.50 -G45 N12 N11 C10 112.104 1.50 -G45 N12 N11 H24 122.711 2.50 -G45 C10 N11 H24 125.186 1.50 -G45 N11 N12 C6 103.666 1.50 -G45 C6 O1 C2 115.727 1.50 +G45 C3 C8 N9 180.000 3.00 +G45 C2 N7 H1 120.116 1.96 +G45 C2 N7 H2 120.116 1.96 +G45 H1 N7 H2 119.768 3.00 +G45 C10 C5 C6 104.574 1.50 +G45 C10 C5 C4 131.581 3.00 +G45 C6 C5 C4 123.845 3.00 +G45 N12 C6 C5 113.240 1.50 +G45 N12 C6 O1 120.069 1.50 +G45 C5 C6 O1 126.691 1.50 +G45 O1 C2 C3 122.885 1.50 +G45 O1 C2 N7 109.594 1.50 +G45 C3 C2 N7 127.521 1.50 +G45 C5 C4 C17 112.017 2.58 +G45 C5 C4 C14 110.911 3.00 +G45 C5 C4 C3 109.066 3.00 +G45 C17 C4 C14 110.218 3.00 +G45 C17 C4 C3 108.926 3.00 +G45 C14 C4 C3 109.982 3.00 +G45 O34 S30 O35 120.309 1.50 +G45 O34 S30 N31 107.170 2.32 +G45 O34 S30 C28 106.864 2.42 +G45 O35 S30 N31 107.170 2.32 +G45 O35 S30 C28 106.864 2.42 +G45 N31 S30 C28 107.493 1.50 +G45 S30 N31 C32 117.181 3.00 +G45 S30 N31 C33 117.181 3.00 +G45 C32 N31 C33 114.790 2.32 +G45 N31 C33 H3 109.463 3.00 +G45 N31 C33 H4 109.463 3.00 +G45 N31 C33 H5 109.463 3.00 +G45 H3 C33 H4 109.410 1.50 +G45 H3 C33 H5 109.410 1.50 +G45 H4 C33 H5 109.410 1.50 +G45 N31 C32 H6 109.463 3.00 +G45 N31 C32 H7 109.463 3.00 +G45 N31 C32 H8 109.463 3.00 +G45 H6 C32 H7 109.410 1.50 +G45 H6 C32 H8 109.410 1.50 +G45 H7 C32 H8 109.410 1.50 +G45 S30 C28 C27 125.479 3.00 +G45 S30 C28 S29 122.918 1.70 +G45 C27 C28 S29 111.604 3.00 +G45 C28 C27 C26 108.812 3.00 +G45 C28 C27 H9 124.725 1.50 +G45 C26 C27 H9 126.463 2.30 +G45 C27 C26 C25 111.107 2.10 +G45 C27 C26 H10 125.662 2.30 +G45 C25 C26 H10 123.231 1.92 +G45 C28 S29 C25 99.633 1.50 +G45 C26 C25 S29 108.844 1.50 +G45 C26 C25 C21 129.877 1.50 +G45 S29 C25 C21 121.279 2.61 +G45 C25 C21 C22 120.346 1.50 +G45 C25 C21 C20 120.585 2.14 +G45 C22 C21 C20 119.069 1.50 +G45 C21 C20 C19 121.112 1.50 +G45 C21 C20 H11 119.083 1.50 +G45 C19 C20 H11 119.805 1.50 +G45 C20 C19 C18 119.572 1.50 +G45 C20 C19 C23 120.214 1.50 +G45 C18 C19 C23 120.214 1.50 +G45 C19 C23 N24 180.000 3.00 +G45 C17 C18 C19 120.974 1.50 +G45 C17 C18 H12 119.348 1.50 +G45 C19 C18 H12 119.679 1.50 +G45 C21 C22 C17 120.344 3.00 +G45 C21 C22 H13 119.897 1.50 +G45 C17 C22 H13 119.759 1.50 +G45 C22 C17 C4 120.536 3.00 +G45 C22 C17 C18 118.929 1.50 +G45 C4 C17 C18 120.536 3.00 +G45 C16 C14 C4 113.226 3.00 +G45 C16 C14 C15 110.590 1.91 +G45 C16 C14 H14 107.442 1.84 +G45 C4 C14 C15 113.226 3.00 +G45 C4 C14 H14 109.325 1.50 +G45 C15 C14 H14 107.442 1.84 +G45 C14 C16 H15 109.562 1.50 +G45 C14 C16 H16 109.562 1.50 +G45 C14 C16 H17 109.562 1.50 +G45 H15 C16 H16 109.348 1.81 +G45 H15 C16 H17 109.348 1.81 +G45 H16 C16 H17 109.348 1.81 +G45 C14 C15 H18 109.562 1.50 +G45 C14 C15 H19 109.562 1.50 +G45 C14 C15 H20 109.562 1.50 +G45 H18 C15 H19 109.348 1.81 +G45 H18 C15 H20 109.348 1.81 +G45 H19 C15 H20 109.348 1.81 +G45 C4 C3 C2 121.987 3.00 +G45 C4 C3 C8 119.001 3.00 +G45 C2 C3 C8 119.012 1.50 +G45 N11 C10 C13 121.486 1.50 +G45 N11 C10 C5 106.701 1.50 +G45 C13 C10 C5 131.813 1.50 +G45 C10 C13 H21 109.472 1.50 +G45 C10 C13 H22 109.472 1.50 +G45 C10 C13 H23 109.472 1.50 +G45 H21 C13 H22 109.401 1.50 +G45 H21 C13 H23 109.401 1.50 +G45 H22 C13 H23 109.401 1.50 +G45 N12 N11 C10 113.577 1.50 +G45 N12 N11 H24 121.398 3.00 +G45 C10 N11 H24 125.025 3.00 +G45 N11 N12 C6 101.909 1.50 +G45 C6 O1 C2 115.413 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -276,40 +342,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -G45 sp3_sp3_14 H3 C33 N31 S30 -60.000 10.0 3 -G45 sp3_sp3_7 H6 C32 N31 S30 180.000 10.0 3 -G45 const_34 C26 C27 C28 S30 180.000 10.0 2 -G45 const_52 S30 C28 S29 C25 180.000 10.0 2 -G45 const_37 C25 C26 C27 C28 0.000 10.0 2 -G45 const_41 S29 C25 C26 C27 0.000 10.0 2 -G45 const_45 C26 C25 S29 C28 0.000 10.0 2 -G45 sp2_sp2_9 C22 C21 C25 C26 180.000 5.0 2 -G45 const_54 C19 C20 C21 C25 180.000 10.0 2 -G45 const_15 C25 C21 C22 C17 180.000 10.0 2 -G45 const_31 C23 C19 C20 C21 180.000 10.0 2 -G45 other_tor_1 N9 C8 C3 C4 90.000 10.0 1 -G45 other_tor_3 N24 C23 C19 C20 90.000 10.0 1 -G45 const_26 C17 C18 C19 C23 180.000 10.0 2 -G45 const_21 C22 C17 C18 C19 0.000 10.0 2 -G45 const_19 C4 C17 C22 C21 180.000 10.0 2 -G45 sp3_sp3_22 C15 C14 C16 H15 60.000 10.0 3 -G45 sp3_sp3_37 C16 C14 C15 H18 180.000 10.0 3 -G45 sp2_sp2_15 O1 C2 N7 H1 0.000 5.0 2 -G45 sp2_sp3_13 N11 C10 C13 H21 150.000 10.0 6 -G45 const_sp2_sp2_7 C13 C10 N11 N12 180.000 5.0 2 -G45 const_sp2_sp2_9 C10 N11 N12 C6 0.000 5.0 2 -G45 const_sp2_sp2_3 C13 C10 C5 C6 180.000 5.0 2 -G45 const_47 C10 C5 C6 N12 0.000 10.0 2 -G45 sp2_sp3_24 C10 C5 C4 C14 60.000 10.0 6 -G45 const_11 C5 C6 N12 N11 0.000 10.0 2 -G45 sp2_sp2_2 N12 C6 O1 C2 180.000 5.0 2 -G45 sp2_sp2_8 N7 C2 C3 C8 0.000 5.0 2 -G45 sp2_sp2_4 N7 C2 O1 C6 180.000 5.0 2 -G45 sp2_sp3_26 C22 C17 C4 C14 -90.000 10.0 6 -G45 sp3_sp3_31 C16 C14 C4 C5 60.000 10.0 3 -G45 sp2_sp3_6 C8 C3 C4 C14 60.000 10.0 6 -G45 sp3_sp3_5 C32 N31 S30 O34 180.000 10.0 3 -G45 sp2_sp3_7 C27 C28 S30 O34 150.000 10.0 6 +G45 sp3_sp3_1 H3 C33 N31 S30 -60.000 10.0 3 +G45 sp3_sp3_2 H6 C32 N31 S30 180.000 10.0 3 +G45 const_0 C26 C27 C28 S30 180.000 0.0 1 +G45 const_1 S30 C28 S29 C25 180.000 0.0 1 +G45 const_2 C25 C26 C27 C28 0.000 0.0 1 +G45 const_3 S29 C25 C26 C27 0.000 0.0 1 +G45 const_4 C26 C25 S29 C28 0.000 0.0 1 +G45 sp2_sp2_1 C22 C21 C25 C26 180.000 5.0 2 +G45 const_5 C19 C20 C21 C25 180.000 0.0 1 +G45 const_6 C25 C21 C22 C17 180.000 0.0 1 +G45 const_7 C23 C19 C20 C21 180.000 0.0 1 +G45 const_8 C17 C18 C19 C23 180.000 0.0 1 +G45 const_9 C22 C17 C18 C19 0.000 0.0 1 +G45 const_10 C4 C17 C22 C21 180.000 0.0 1 +G45 sp3_sp3_3 C15 C14 C16 H15 60.000 10.0 3 +G45 sp3_sp3_4 C16 C14 C15 H18 180.000 10.0 3 +G45 sp2_sp2_2 O1 C2 N7 H1 0.000 5.0 2 +G45 sp2_sp3_1 N11 C10 C13 H21 150.000 20.0 6 +G45 const_11 C13 C10 N11 N12 180.000 0.0 1 +G45 const_12 C10 N11 N12 C6 0.000 0.0 1 +G45 const_13 C13 C10 C5 C6 180.000 0.0 1 +G45 const_14 C10 C5 C6 N12 0.000 0.0 1 +G45 sp2_sp3_2 C10 C5 C4 C14 60.000 20.0 6 +G45 const_15 C5 C6 N12 N11 0.000 0.0 1 +G45 sp2_sp2_3 N12 C6 O1 C2 180.000 5.0 1 +G45 sp2_sp2_4 N7 C2 C3 C8 0.000 5.0 1 +G45 sp2_sp2_5 N7 C2 O1 C6 180.000 5.0 1 +G45 sp2_sp3_3 C22 C17 C4 C14 -90.000 20.0 6 +G45 sp3_sp3_5 C16 C14 C4 C5 60.000 10.0 3 +G45 sp2_sp3_4 C8 C3 C4 C14 60.000 20.0 6 +G45 sp3_sp3_6 C32 N31 S30 O34 180.000 10.0 3 +G45 sp2_sp3_5 C27 C28 S30 O34 150.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -318,75 +383,106 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -G45 chir_1 C4 C5 C3 C17 positive -G45 chir_2 S30 O34 O35 N31 both -G45 chir_3 N31 S30 C32 C33 both -G45 chir_4 C14 C4 C16 C15 both +G45 chir_1 C4 C5 C3 C17 positive +G45 chir_2 S30 O34 O35 N31 both +G45 chir_3 N31 S30 C32 C33 both +G45 chir_4 C14 C4 C16 C15 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -G45 plan-1 C21 0.020 -G45 plan-1 C25 0.020 -G45 plan-1 C26 0.020 -G45 plan-1 C27 0.020 -G45 plan-1 C28 0.020 -G45 plan-1 H10 0.020 -G45 plan-1 H9 0.020 -G45 plan-1 S29 0.020 -G45 plan-1 S30 0.020 -G45 plan-2 C17 0.020 -G45 plan-2 C18 0.020 -G45 plan-2 C19 0.020 -G45 plan-2 C20 0.020 -G45 plan-2 C21 0.020 -G45 plan-2 C22 0.020 -G45 plan-2 C23 0.020 -G45 plan-2 C25 0.020 -G45 plan-2 C4 0.020 -G45 plan-2 H11 0.020 -G45 plan-2 H12 0.020 -G45 plan-2 H13 0.020 -G45 plan-3 C10 0.020 -G45 plan-3 C13 0.020 -G45 plan-3 C4 0.020 -G45 plan-3 C5 0.020 -G45 plan-3 C6 0.020 -G45 plan-3 H24 0.020 -G45 plan-3 N11 0.020 -G45 plan-3 N12 0.020 -G45 plan-3 O1 0.020 -G45 plan-4 C2 0.020 -G45 plan-4 H1 0.020 -G45 plan-4 H2 0.020 -G45 plan-4 N7 0.020 -G45 plan-5 C2 0.020 -G45 plan-5 C3 0.020 -G45 plan-5 N7 0.020 -G45 plan-5 O1 0.020 -G45 plan-6 C2 0.020 -G45 plan-6 C3 0.020 -G45 plan-6 C4 0.020 -G45 plan-6 C8 0.020 +G45 plan-1 C21 0.020 +G45 plan-1 C25 0.020 +G45 plan-1 C26 0.020 +G45 plan-1 C27 0.020 +G45 plan-1 C28 0.020 +G45 plan-1 H10 0.020 +G45 plan-1 H9 0.020 +G45 plan-1 S29 0.020 +G45 plan-1 S30 0.020 +G45 plan-2 C17 0.020 +G45 plan-2 C18 0.020 +G45 plan-2 C19 0.020 +G45 plan-2 C20 0.020 +G45 plan-2 C21 0.020 +G45 plan-2 C22 0.020 +G45 plan-2 C23 0.020 +G45 plan-2 C25 0.020 +G45 plan-2 C4 0.020 +G45 plan-2 H11 0.020 +G45 plan-2 H12 0.020 +G45 plan-2 H13 0.020 +G45 plan-3 C10 0.020 +G45 plan-3 C13 0.020 +G45 plan-3 C4 0.020 +G45 plan-3 C5 0.020 +G45 plan-3 C6 0.020 +G45 plan-3 H24 0.020 +G45 plan-3 N11 0.020 +G45 plan-3 N12 0.020 +G45 plan-3 O1 0.020 +G45 plan-4 C2 0.020 +G45 plan-4 H1 0.020 +G45 plan-4 H2 0.020 +G45 plan-4 N7 0.020 +G45 plan-5 C2 0.020 +G45 plan-5 C3 0.020 +G45 plan-5 N7 0.020 +G45 plan-5 O1 0.020 +G45 plan-6 C2 0.020 +G45 plan-6 C3 0.020 +G45 plan-6 C4 0.020 +G45 plan-6 C8 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +G45 ring-1 C28 YES +G45 ring-1 C27 YES +G45 ring-1 C26 YES +G45 ring-1 S29 YES +G45 ring-1 C25 YES +G45 ring-2 C21 YES +G45 ring-2 C20 YES +G45 ring-2 C19 YES +G45 ring-2 C18 YES +G45 ring-2 C22 YES +G45 ring-2 C17 YES +G45 ring-3 C5 NO +G45 ring-3 C6 NO +G45 ring-3 C2 NO +G45 ring-3 C4 NO +G45 ring-3 C3 NO +G45 ring-3 O1 NO +G45 ring-4 C5 YES +G45 ring-4 C6 YES +G45 ring-4 C10 YES +G45 ring-4 N11 YES +G45 ring-4 N12 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -G45 InChI InChI 1.03 InChI=1S/C24H24N6O3S2/c1-13(2)24(18(12-26)22(27)33-23-21(24)14(3)28-29-23)17-9-15(11-25)8-16(10-17)19-6-7-20(34-19)35(31,32)30(4)5/h6-10,13H,27H2,1-5H3,(H,28,29)/t24-/m0/s1 -G45 InChIKey InChI 1.03 KSCQEXGCEZGBHT-DEOSSOPVSA-N -G45 SMILES_CANONICAL CACTVS 3.385 CC(C)[C@]1(c2cc(cc(c2)c3sc(cc3)[S](=O)(=O)N(C)C)C#N)C(=C(N)Oc4n[nH]c(C)c14)C#N -G45 SMILES CACTVS 3.385 CC(C)[C]1(c2cc(cc(c2)c3sc(cc3)[S](=O)(=O)N(C)C)C#N)C(=C(N)Oc4n[nH]c(C)c14)C#N -G45 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)c4ccc(s4)S(=O)(=O)N(C)C)C#N)C(C)C)C#N)N -G45 SMILES "OpenEye OEToolkits" 2.0.6 Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)c4ccc(s4)S(=O)(=O)N(C)C)C#N)C(C)C)C#N)N +G45 InChI InChI 1.03 "InChI=1S/C24H24N6O3S2/c1-13(2)24(18(12-26)22(27)33-23-21(24)14(3)28-29-23)17-9-15(11-25)8-16(10-17)19-6-7-20(34-19)35(31,32)30(4)5/h6-10,13H,27H2,1-5H3,(H,28,29)/t24-/m0/s1" +G45 InChIKey InChI 1.03 KSCQEXGCEZGBHT-DEOSSOPVSA-N +G45 SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@]1(c2cc(cc(c2)c3sc(cc3)[S](=O)(=O)N(C)C)C#N)C(=C(N)Oc4n[nH]c(C)c14)C#N" +G45 SMILES CACTVS 3.385 "CC(C)[C]1(c2cc(cc(c2)c3sc(cc3)[S](=O)(=O)N(C)C)C#N)C(=C(N)Oc4n[nH]c(C)c14)C#N" +G45 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)c4ccc(s4)S(=O)(=O)N(C)C)C#N)C(C)C)C#N)N" +G45 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)c4ccc(s4)S(=O)(=O)N(C)C)C#N)C(C)C)C#N)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -G45 acedrg 243 "dictionary generator" -G45 acedrg_database 11 "data source" -G45 rdkit 2017.03.2 "Chemoinformatics tool" -G45 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +G45 acedrg 326 "dictionary generator" +G45 acedrg_database 12 "data source" +G45 rdkit 2023.03.3 "Chemoinformatics tool" +G45 servalcat 0.4.120 'optimization tool' diff --git a/g/G4W.cif b/g/G4W.cif index 41ef0b9ad..853699448 100644 --- a/g/G4W.cif +++ b/g/G4W.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,130 +7,186 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -G4W G4W 6-[4-[(5~{S})-5-[3,5-bis(fluoranyl)phenyl]pyrazolidin-1-yl]carbonylpiperidin-1-yl]pyrimidine-4-carbonitrile NON-POLYMER 49 29 . -# +G4W G4W "6-[4-[(5~{S})-5-[3,5-bis(fluoranyl)phenyl]pyrazolidin-1-yl]carbonylpiperidin-1-yl]pyrimidine-4-carbonitrile" NON-POLYMER 49 29 . + data_comp_G4W -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -G4W C10 C CH2 0 3.433 -15.870 6.512 -G4W N12 N NT1 0 5.366 -14.590 6.170 -G4W C17 C CH2 0 5.996 -11.651 3.372 -G4W C20 C CH2 0 8.531 -12.904 2.664 -G4W C21 C CH2 0 7.274 -13.749 2.802 -G4W C22 C CR6 0 8.676 -10.923 1.152 -G4W C24 C CR6 0 8.434 -9.851 -0.970 -G4W C26 C CR16 0 10.509 -10.203 -0.048 -G4W C28 C CSP 0 7.650 -9.332 -2.072 -G4W N19 N NR6 0 8.195 -11.528 2.280 -G4W C18 C CH2 0 7.289 -10.865 3.225 -G4W C11 C CH2 0 4.442 -14.992 7.224 -G4W F01 F F 0 -1.183 -14.170 3.434 -G4W C16 C CH1 0 6.273 -13.105 3.765 -G4W F05 F F 0 0.946 -11.052 6.216 -G4W N13 N NR5 0 4.565 -14.525 5.001 -G4W O15 O O 0 4.288 -14.008 2.804 -G4W C09 C CH1 0 3.272 -15.215 5.132 -G4W N27 N NRD6 0 10.013 -10.794 1.050 -G4W C06 C CR16 0 2.053 -13.063 5.685 -G4W C04 C CR6 0 0.945 -12.244 5.566 -G4W C03 C CR16 0 -0.162 -12.578 4.821 -G4W C14 C C 0 4.984 -13.904 3.807 -G4W C02 C CR6 0 -0.115 -13.795 4.182 -G4W C07 C CR6 0 2.075 -14.289 5.027 -G4W N25 N NRD6 0 9.776 -9.726 -1.062 -G4W N29 N NSP 0 7.009 -8.905 -2.926 -G4W C23 C CR16 0 7.832 -10.449 0.130 -G4W C08 C CR16 0 0.968 -14.651 4.266 -G4W H1 H H 0 3.767 -16.788 6.427 -G4W H2 H H 0 2.579 -15.886 6.997 -G4W H3 H H 0 6.234 -14.990 6.054 -G4W H4 H H 0 5.435 -11.232 4.056 -G4W H5 H H 0 5.504 -11.630 2.526 -G4W H6 H H 0 9.118 -13.301 1.985 -G4W H7 H H 0 9.013 -12.894 3.518 -G4W H8 H H 0 7.513 -14.639 3.132 -G4W H9 H H 0 6.854 -13.856 1.924 -G4W H10 H H 0 11.449 -10.118 -0.107 -G4W H11 H H 0 7.087 -9.959 2.907 -G4W H12 H H 0 7.729 -10.792 4.099 -G4W H13 H H 0 4.006 -14.213 7.629 -G4W H14 H H 0 4.907 -15.494 7.927 -G4W H15 H H 0 6.679 -13.099 4.661 -G4W H16 H H 0 3.208 -15.924 4.445 -G4W H17 H H 0 2.788 -12.798 6.201 -G4W H18 H H 0 -0.910 -12.006 4.752 -G4W H19 H H 0 6.895 -10.532 0.187 -G4W H20 H H 0 0.962 -15.473 3.816 +G4W C10 C1 C CH2 0 3.529 -15.996 6.508 +G4W N12 N1 N N31 0 5.224 -14.326 6.173 +G4W C17 C2 C CH2 0 5.572 -11.718 2.658 +G4W C20 C3 C CH2 0 8.346 -12.607 2.891 +G4W C21 C4 C CH2 0 7.195 -13.601 3.007 +G4W C22 C5 C CR6 0 8.771 -10.962 1.022 +G4W C24 C6 C CR6 0 9.264 -9.682 -0.961 +G4W C26 C7 C CR16 0 10.869 -10.960 0.018 +G4W C28 C8 C CSP 0 8.885 -8.776 -2.032 +G4W N19 N2 N NH0 0 7.982 -11.408 2.100 +G4W C18 C9 C CH2 0 6.744 -10.747 2.574 +G4W C11 C10 C CH2 0 4.697 -15.273 7.151 +G4W F01 F1 F F 0 -1.451 -14.359 4.136 +G4W C16 C11 C CH1 0 5.921 -12.929 3.534 +G4W F05 F2 F F 0 0.896 -11.135 6.583 +G4W N13 N3 N NH0 0 4.452 -14.461 4.964 +G4W O15 O1 O O 0 4.153 -14.280 2.698 +G4W C09 C12 C CH1 0 3.213 -15.228 5.212 +G4W N27 N4 N N20 0 10.058 -11.360 0.991 +G4W C06 C13 C CR16 0 1.998 -13.102 5.921 +G4W C04 C14 C CR6 0 0.857 -12.332 5.947 +G4W C03 C15 C CR16 0 -0.322 -12.716 5.361 +G4W C14 C16 C C 0 4.799 -13.943 3.687 +G4W C02 C17 C CR6 0 -0.309 -13.934 4.732 +G4W C07 C18 C CR6 0 1.984 -14.336 5.280 +G4W N25 N5 N N20 0 10.532 -10.132 -0.965 +G4W N29 N6 N NSP 0 8.587 -8.060 -2.871 +G4W C23 C19 C CR16 0 8.348 -10.048 0.021 +G4W C08 C20 C CR16 0 0.804 -14.745 4.677 +G4W H1 H1 H H 0 3.769 -16.928 6.307 +G4W H2 H2 H H 0 2.750 -15.997 7.111 +G4W H3 H3 H H 0 5.248 -13.477 6.392 +G4W H4 H4 H H 0 5.334 -12.022 1.753 +G4W H5 H5 H H 0 4.792 -11.255 3.036 +G4W H6 H6 H H 0 8.624 -12.328 3.790 +G4W H7 H7 H H 0 9.106 -13.064 2.476 +G4W H8 H8 H H 0 7.454 -14.327 3.616 +G4W H9 H9 H H 0 7.016 -13.997 2.125 +G4W H10 H10 H H 0 11.754 -11.287 0.033 +G4W H11 H11 H H 0 6.501 -10.011 1.978 +G4W H12 H12 H H 0 6.906 -10.361 3.462 +G4W H13 H13 H H 0 4.405 -14.803 7.948 +G4W H14 H14 H H 0 5.385 -15.906 7.410 +G4W H15 H15 H H 0 6.128 -12.579 4.433 +G4W H16 H16 H H 0 3.099 -15.891 4.482 +G4W H17 H17 H H 0 2.784 -12.804 6.336 +G4W H18 H18 H H 0 -1.095 -12.175 5.389 +G4W H19 H19 H H 0 7.464 -9.723 -0.014 +G4W H20 H20 H H 0 0.771 -15.571 4.236 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +G4W C10 C[5](C[5]C[6a]N[5]H)(C[5]N[5]HH)(H)2{1|H<1>,3|C<3>} +G4W N12 N[5](C[5]C[5]HH)(N[5]C[5]C)(H){1|C<3>,3|H<1>} +G4W C17 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +G4W C20 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{1|C<4>,1|N<2>,2|C<3>,3|H<1>} +G4W C21 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +G4W C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(N[6]C[6]2){1|C<2>,1|N<2>,2|C<4>,5|H<1>} +G4W C24 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CN){1|H<1>,1|N<2>,1|N<3>} +G4W C26 C[6a](N[6a]C[6a])2(H){1|C<2>,1|C<3>,1|N<3>} +G4W C28 C(C[6a]C[6a]N[6a])(N) +G4W N19 N[6](C[6a]C[6a]N[6a])(C[6]C[6]HH)2{1|C<4>,2|C<3>,5|H<1>} +G4W C18 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{1|C<4>,1|N<2>,2|C<3>,3|H<1>} +G4W C11 C[5](C[5]C[5]HH)(N[5]N[5]H)(H)2{1|H<1>,2|C<3>} +G4W F01 F(C[6a]C[6a]2) +G4W C16 C[6](C[6]C[6]HH)2(CN[5]O)(H){1|N<3>,4|H<1>} +G4W F05 F(C[6a]C[6a]2) +G4W N13 N[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[6]O){2|C<3>,4|H<1>} +G4W O15 O(CC[6]N[5]) +G4W C09 C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){2|C<3>,5|H<1>} +G4W N27 N[6a](C[6a]C[6a]N[6])(C[6a]N[6a]H){1|C<3>,1|H<1>,2|C<4>} +G4W C06 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]F)(H){1|C<3>,1|C<4>,1|N<3>,3|H<1>} +G4W C04 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|C<4>,1|F<1>} +G4W C03 C[6a](C[6a]C[6a]F)2(H){1|C<3>,2|H<1>} +G4W C14 C(N[5]C[5]N[5])(C[6]C[6]2H)(O) +G4W C02 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|C<4>,1|F<1>} +G4W C07 C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|C<3>,2|F<1>,2|H<1>} +G4W N25 N[6a](C[6a]C[6a]C)(C[6a]N[6a]H){1|C<3>,1|H<1>} +G4W N29 N(CC[6a]) +G4W C23 C[6a](C[6a]N[6a]N[6])(C[6a]N[6a]C)(H){1|C<3>,2|C<4>} +G4W C08 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]F)(H){1|C<3>,1|C<4>,1|N<3>,3|H<1>} +G4W H1 H(C[5]C[5]2H) +G4W H2 H(C[5]C[5]2H) +G4W H3 H(N[5]C[5]N[5]) +G4W H4 H(C[6]C[6]2H) +G4W H5 H(C[6]C[6]2H) +G4W H6 H(C[6]C[6]N[6]H) +G4W H7 H(C[6]C[6]N[6]H) +G4W H8 H(C[6]C[6]2H) +G4W H9 H(C[6]C[6]2H) +G4W H10 H(C[6a]N[6a]2) +G4W H11 H(C[6]C[6]N[6]H) +G4W H12 H(C[6]C[6]N[6]H) +G4W H13 H(C[5]C[5]N[5]H) +G4W H14 H(C[5]C[5]N[5]H) +G4W H15 H(C[6]C[6]2C) +G4W H16 H(C[5]C[6a]C[5]N[5]) +G4W H17 H(C[6a]C[6a]2) +G4W H18 H(C[6a]C[6a]2) +G4W H19 H(C[6a]C[6a]2) +G4W H20 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -G4W C28 N29 TRIPLE n 1.149 0.0200 1.149 0.0200 -G4W C24 C28 SINGLE n 1.449 0.0100 1.449 0.0100 -G4W C24 N25 DOUBLE y 1.343 0.0145 1.343 0.0145 -G4W C26 N25 SINGLE y 1.332 0.0127 1.332 0.0127 -G4W C24 C23 SINGLE y 1.386 0.0100 1.386 0.0100 -G4W C26 N27 DOUBLE y 1.336 0.0127 1.336 0.0127 -G4W C22 C23 DOUBLE y 1.405 0.0101 1.405 0.0101 -G4W C22 N27 SINGLE y 1.343 0.0100 1.343 0.0100 -G4W C22 N19 SINGLE n 1.366 0.0103 1.366 0.0103 -G4W N19 C18 SINGLE n 1.465 0.0100 1.465 0.0100 -G4W C20 N19 SINGLE n 1.465 0.0100 1.465 0.0100 -G4W C17 C18 SINGLE n 1.516 0.0167 1.516 0.0167 -G4W C17 C16 SINGLE n 1.524 0.0200 1.524 0.0200 -G4W O15 C14 DOUBLE n 1.223 0.0130 1.223 0.0130 -G4W C20 C21 SINGLE n 1.516 0.0167 1.516 0.0167 -G4W C21 C16 SINGLE n 1.524 0.0200 1.524 0.0200 -G4W F01 C02 SINGLE n 1.357 0.0100 1.357 0.0100 -G4W C16 C14 SINGLE n 1.514 0.0119 1.514 0.0119 -G4W N13 C14 SINGLE n 1.397 0.0152 1.397 0.0152 -G4W C02 C08 DOUBLE y 1.379 0.0105 1.379 0.0105 -G4W C07 C08 SINGLE y 1.387 0.0100 1.387 0.0100 -G4W C03 C02 SINGLE y 1.371 0.0101 1.371 0.0101 -G4W N13 C09 SINGLE n 1.469 0.0134 1.469 0.0134 -G4W N12 N13 SINGLE n 1.408 0.0200 1.408 0.0200 -G4W C09 C07 SINGLE n 1.515 0.0100 1.515 0.0100 -G4W C10 C09 SINGLE n 1.538 0.0100 1.538 0.0100 -G4W C06 C07 DOUBLE y 1.387 0.0100 1.387 0.0100 -G4W C04 C03 DOUBLE y 1.371 0.0101 1.371 0.0101 -G4W N12 C11 SINGLE n 1.455 0.0131 1.455 0.0131 -G4W C06 C04 SINGLE y 1.379 0.0105 1.379 0.0105 -G4W F05 C04 SINGLE n 1.357 0.0100 1.357 0.0100 -G4W C10 C11 SINGLE n 1.516 0.0200 1.516 0.0200 -G4W C10 H1 SINGLE n 1.089 0.0100 0.981 0.0186 -G4W C10 H2 SINGLE n 1.089 0.0100 0.981 0.0186 -G4W N12 H3 SINGLE n 1.036 0.0160 0.963 0.0200 -G4W C17 H4 SINGLE n 1.089 0.0100 0.979 0.0136 -G4W C17 H5 SINGLE n 1.089 0.0100 0.979 0.0136 -G4W C20 H6 SINGLE n 1.089 0.0100 0.981 0.0110 -G4W C20 H7 SINGLE n 1.089 0.0100 0.981 0.0110 -G4W C21 H8 SINGLE n 1.089 0.0100 0.979 0.0136 -G4W C21 H9 SINGLE n 1.089 0.0100 0.979 0.0136 -G4W C26 H10 SINGLE n 1.082 0.0130 0.946 0.0165 -G4W C18 H11 SINGLE n 1.089 0.0100 0.981 0.0110 -G4W C18 H12 SINGLE n 1.089 0.0100 0.981 0.0110 -G4W C11 H13 SINGLE n 1.089 0.0100 0.981 0.0178 -G4W C11 H14 SINGLE n 1.089 0.0100 0.981 0.0178 -G4W C16 H15 SINGLE n 1.089 0.0100 0.986 0.0149 -G4W C09 H16 SINGLE n 1.089 0.0100 0.989 0.0154 -G4W C06 H17 SINGLE n 1.082 0.0130 0.937 0.0103 -G4W C03 H18 SINGLE n 1.082 0.0130 0.945 0.0182 -G4W C23 H19 SINGLE n 1.082 0.0130 0.942 0.0168 -G4W C08 H20 SINGLE n 1.082 0.0130 0.937 0.0103 +G4W C28 N29 TRIPLE n 1.143 0.0100 1.143 0.0100 +G4W C24 C28 SINGLE n 1.453 0.0100 1.453 0.0100 +G4W C24 N25 DOUBLE y 1.347 0.0103 1.347 0.0103 +G4W C26 N25 SINGLE y 1.332 0.0131 1.332 0.0131 +G4W C24 C23 SINGLE y 1.391 0.0111 1.391 0.0111 +G4W C26 N27 DOUBLE y 1.329 0.0100 1.329 0.0100 +G4W C22 C23 DOUBLE y 1.402 0.0153 1.402 0.0153 +G4W C22 N27 SINGLE y 1.341 0.0127 1.341 0.0127 +G4W C22 N19 SINGLE n 1.374 0.0141 1.374 0.0141 +G4W N19 C18 SINGLE n 1.465 0.0100 1.465 0.0100 +G4W C20 N19 SINGLE n 1.465 0.0100 1.465 0.0100 +G4W C17 C18 SINGLE n 1.513 0.0138 1.513 0.0138 +G4W C17 C16 SINGLE n 1.529 0.0100 1.529 0.0100 +G4W O15 C14 DOUBLE n 1.222 0.0142 1.222 0.0142 +G4W C20 C21 SINGLE n 1.513 0.0138 1.513 0.0138 +G4W C21 C16 SINGLE n 1.529 0.0100 1.529 0.0100 +G4W F01 C02 SINGLE n 1.356 0.0100 1.356 0.0100 +G4W C16 C14 SINGLE n 1.513 0.0100 1.513 0.0100 +G4W N13 C14 SINGLE n 1.394 0.0158 1.394 0.0158 +G4W C02 C08 DOUBLE y 1.378 0.0111 1.378 0.0111 +G4W C07 C08 SINGLE y 1.386 0.0108 1.386 0.0108 +G4W C03 C02 SINGLE y 1.372 0.0100 1.372 0.0100 +G4W N13 C09 SINGLE n 1.474 0.0141 1.474 0.0141 +G4W N12 N13 SINGLE n 1.425 0.0200 1.425 0.0200 +G4W C09 C07 SINGLE n 1.515 0.0100 1.515 0.0100 +G4W C10 C09 SINGLE n 1.538 0.0100 1.538 0.0100 +G4W C06 C07 DOUBLE y 1.386 0.0108 1.386 0.0108 +G4W C04 C03 DOUBLE y 1.372 0.0100 1.372 0.0100 +G4W N12 C11 SINGLE n 1.459 0.0100 1.459 0.0100 +G4W C06 C04 SINGLE y 1.378 0.0111 1.378 0.0111 +G4W F05 C04 SINGLE n 1.356 0.0100 1.356 0.0100 +G4W C10 C11 SINGLE n 1.515 0.0200 1.515 0.0200 +G4W C10 H1 SINGLE n 1.092 0.0100 0.984 0.0174 +G4W C10 H2 SINGLE n 1.092 0.0100 0.984 0.0174 +G4W N12 H3 SINGLE n 1.018 0.0520 0.878 0.0200 +G4W C17 H4 SINGLE n 1.092 0.0100 0.983 0.0121 +G4W C17 H5 SINGLE n 1.092 0.0100 0.983 0.0121 +G4W C20 H6 SINGLE n 1.092 0.0100 0.980 0.0105 +G4W C20 H7 SINGLE n 1.092 0.0100 0.980 0.0105 +G4W C21 H8 SINGLE n 1.092 0.0100 0.983 0.0121 +G4W C21 H9 SINGLE n 1.092 0.0100 0.983 0.0121 +G4W C26 H10 SINGLE n 1.085 0.0150 0.944 0.0147 +G4W C18 H11 SINGLE n 1.092 0.0100 0.980 0.0105 +G4W C18 H12 SINGLE n 1.092 0.0100 0.980 0.0105 +G4W C11 H13 SINGLE n 1.092 0.0100 0.970 0.0175 +G4W C11 H14 SINGLE n 1.092 0.0100 0.970 0.0175 +G4W C16 H15 SINGLE n 1.092 0.0100 0.987 0.0167 +G4W C09 H16 SINGLE n 1.092 0.0100 0.992 0.0117 +G4W C06 H17 SINGLE n 1.085 0.0150 0.937 0.0100 +G4W C03 H18 SINGLE n 1.085 0.0150 0.944 0.0158 +G4W C23 H19 SINGLE n 1.085 0.0150 0.945 0.0181 +G4W C08 H20 SINGLE n 1.085 0.0150 0.937 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -139,99 +194,100 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -G4W C09 C10 C11 104.592 1.50 -G4W C09 C10 H1 110.844 1.50 -G4W C09 C10 H2 110.844 1.50 -G4W C11 C10 H1 110.776 1.50 -G4W C11 C10 H2 110.776 1.50 -G4W H1 C10 H2 108.877 1.50 -G4W N13 N12 C11 103.186 1.50 -G4W N13 N12 H3 115.503 3.00 -G4W C11 N12 H3 123.196 3.00 -G4W C18 C17 C16 111.123 1.86 -G4W C18 C17 H4 109.561 1.50 -G4W C18 C17 H5 109.561 1.50 -G4W C16 C17 H4 109.320 1.50 -G4W C16 C17 H5 109.320 1.50 -G4W H4 C17 H5 107.890 1.50 -G4W N19 C20 C21 110.478 1.50 -G4W N19 C20 H6 109.264 1.50 -G4W N19 C20 H7 109.264 1.50 -G4W C21 C20 H6 109.381 1.50 -G4W C21 C20 H7 109.381 1.50 -G4W H6 C20 H7 108.202 1.50 -G4W C20 C21 C16 111.123 1.86 -G4W C20 C21 H8 109.561 1.50 -G4W C20 C21 H9 109.561 1.50 -G4W C16 C21 H8 109.320 1.50 -G4W C16 C21 H9 109.320 1.50 -G4W H8 C21 H9 107.890 1.50 -G4W C23 C22 N27 120.621 1.50 -G4W C23 C22 N19 122.422 1.50 -G4W N27 C22 N19 116.957 1.50 -G4W C28 C24 N25 116.874 1.50 -G4W C28 C24 C23 121.475 1.50 -G4W N25 C24 C23 121.651 1.50 -G4W N25 C26 N27 125.036 1.50 -G4W N25 C26 H10 117.715 1.50 -G4W N27 C26 H10 117.250 1.50 -G4W N29 C28 C24 177.968 1.50 -G4W C22 N19 C18 123.295 1.63 -G4W C22 N19 C20 123.295 1.63 -G4W C18 N19 C20 113.410 1.54 -G4W N19 C18 C17 110.478 1.50 -G4W N19 C18 H11 109.264 1.50 -G4W N19 C18 H12 109.264 1.50 -G4W C17 C18 H11 109.381 1.50 -G4W C17 C18 H12 109.381 1.50 -G4W H11 C18 H12 108.202 1.50 -G4W N12 C11 C10 103.104 2.01 -G4W N12 C11 H13 111.322 1.50 -G4W N12 C11 H14 111.322 1.50 -G4W C10 C11 H13 111.137 1.50 -G4W C10 C11 H14 111.137 1.50 -G4W H13 C11 H14 109.055 1.50 -G4W C17 C16 C21 110.554 1.50 -G4W C17 C16 C14 110.404 1.71 -G4W C17 C16 H15 107.687 1.74 -G4W C21 C16 C14 110.404 1.71 -G4W C21 C16 H15 107.687 1.74 -G4W C14 C16 H15 108.207 1.50 -G4W C14 N13 C09 122.815 1.50 -G4W C14 N13 N12 122.681 2.71 -G4W C09 N13 N12 114.504 1.50 -G4W N13 C09 C07 112.921 1.50 -G4W N13 C09 C10 102.354 1.84 -G4W N13 C09 H16 109.703 1.50 -G4W C07 C09 C10 113.884 1.85 -G4W C07 C09 H16 109.981 1.50 -G4W C10 C09 H16 109.285 1.50 -G4W C26 N27 C22 118.107 1.50 -G4W C07 C06 C04 119.687 1.50 -G4W C07 C06 H17 119.669 1.50 -G4W C04 C06 H17 120.644 1.50 -G4W C03 C04 C06 123.066 1.50 -G4W C03 C04 F05 118.314 1.50 -G4W C06 C04 F05 118.620 1.50 -G4W C02 C03 C04 115.809 1.50 -G4W C02 C03 H18 122.096 1.50 -G4W C04 C03 H18 122.096 1.50 -G4W O15 C14 C16 121.343 1.55 -G4W O15 C14 N13 119.136 1.50 -G4W C16 C14 N13 119.521 1.50 -G4W F01 C02 C08 118.620 1.50 -G4W F01 C02 C03 118.314 1.50 -G4W C08 C02 C03 123.066 1.50 -G4W C08 C07 C09 120.658 1.59 -G4W C08 C07 C06 118.684 1.50 -G4W C09 C07 C06 120.658 1.59 -G4W C24 N25 C26 117.028 1.63 -G4W C24 C23 C22 117.557 1.50 -G4W C24 C23 H19 120.999 1.50 -G4W C22 C23 H19 121.444 1.50 -G4W C02 C08 C07 119.687 1.50 -G4W C02 C08 H20 120.644 1.50 -G4W C07 C08 H20 119.669 1.50 +G4W C09 C10 C11 104.908 1.50 +G4W C09 C10 H1 110.801 1.50 +G4W C09 C10 H2 110.801 1.50 +G4W C11 C10 H1 110.795 1.50 +G4W C11 C10 H2 110.795 1.50 +G4W H1 C10 H2 108.849 1.50 +G4W N13 N12 C11 103.473 2.50 +G4W N13 N12 H3 107.961 3.00 +G4W C11 N12 H3 121.065 3.00 +G4W C18 C17 C16 111.139 1.50 +G4W C18 C17 H4 109.321 1.50 +G4W C18 C17 H5 109.321 1.50 +G4W C16 C17 H4 109.329 1.50 +G4W C16 C17 H5 109.329 1.50 +G4W H4 C17 H5 107.941 1.50 +G4W N19 C20 C21 110.495 1.50 +G4W N19 C20 H6 109.483 1.50 +G4W N19 C20 H7 109.483 1.50 +G4W C21 C20 H6 109.494 1.50 +G4W C21 C20 H7 109.494 1.50 +G4W H6 C20 H7 108.210 1.50 +G4W C20 C21 C16 111.139 1.50 +G4W C20 C21 H8 109.321 1.50 +G4W C20 C21 H9 109.321 1.50 +G4W C16 C21 H8 109.329 1.50 +G4W C16 C21 H9 109.329 1.50 +G4W H8 C21 H9 107.941 1.50 +G4W C23 C22 N27 120.887 2.52 +G4W C23 C22 N19 122.133 1.50 +G4W N27 C22 N19 116.980 1.50 +G4W C28 C24 N25 117.284 2.86 +G4W C28 C24 C23 121.041 1.50 +G4W N25 C24 C23 121.675 1.50 +G4W N25 C26 N27 125.035 1.50 +G4W N25 C26 H10 117.737 1.50 +G4W N27 C26 H10 117.228 1.50 +G4W N29 C28 C24 180.000 3.00 +G4W C22 N19 C18 123.114 1.99 +G4W C22 N19 C20 123.114 1.99 +G4W C18 N19 C20 113.773 1.55 +G4W N19 C18 C17 110.495 1.50 +G4W N19 C18 H11 109.483 1.50 +G4W N19 C18 H12 109.483 1.50 +G4W C17 C18 H11 109.494 1.50 +G4W C17 C18 H12 109.494 1.50 +G4W H11 C18 H12 108.210 1.50 +G4W N12 C11 C10 103.539 3.00 +G4W N12 C11 H13 111.036 1.50 +G4W N12 C11 H14 111.036 1.50 +G4W C10 C11 H13 111.142 1.50 +G4W C10 C11 H14 111.142 1.50 +G4W H13 C11 H14 109.026 1.64 +G4W C17 C16 C21 110.343 1.50 +G4W C17 C16 C14 110.377 3.00 +G4W C17 C16 H15 107.830 1.66 +G4W C21 C16 C14 110.377 3.00 +G4W C21 C16 H15 107.830 1.66 +G4W C14 C16 H15 108.195 1.50 +G4W C14 N13 C09 122.699 1.79 +G4W C14 N13 N12 122.345 3.00 +G4W C09 N13 N12 114.956 3.00 +G4W N13 C09 C07 112.993 1.67 +G4W N13 C09 C10 102.532 3.00 +G4W N13 C09 H16 109.587 1.50 +G4W C07 C09 C10 113.815 3.00 +G4W C07 C09 H16 109.930 1.50 +G4W C10 C09 H16 109.333 1.50 +G4W C26 N27 C22 118.047 2.41 +G4W C07 C06 C04 119.536 1.73 +G4W C07 C06 H17 119.685 1.50 +G4W C04 C06 H17 120.780 1.50 +G4W C03 C04 C06 123.165 1.50 +G4W C03 C04 F05 118.200 1.50 +G4W C06 C04 F05 118.635 1.50 +G4W C02 C03 C04 115.888 1.50 +G4W C02 C03 H18 122.056 1.50 +G4W C04 C03 H18 122.056 1.50 +G4W O15 C14 C16 121.045 2.31 +G4W O15 C14 N13 119.412 1.78 +G4W C16 C14 N13 119.543 2.37 +G4W F01 C02 C08 118.635 1.50 +G4W F01 C02 C03 118.200 1.50 +G4W C08 C02 C03 123.165 1.50 +G4W C08 C07 C09 120.645 2.67 +G4W C08 C07 C06 118.711 1.50 +G4W C09 C07 C06 120.645 2.67 +G4W C24 N25 C26 116.907 3.00 +G4W C24 C23 C22 117.447 1.50 +G4W C24 C23 H19 121.048 1.50 +G4W C22 C23 H19 121.504 1.50 +G4W C02 C08 C07 119.536 1.73 +G4W C02 C08 H20 120.780 1.50 +G4W C07 C08 H20 119.685 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -242,34 +298,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -G4W sp3_sp3_52 C09 C10 C11 N12 180.000 10.0 3 -G4W sp3_sp3_1 N13 C09 C10 C11 60.000 10.0 3 -G4W sp2_sp3_24 O15 C14 C16 C17 120.000 10.0 6 -G4W sp2_sp3_5 C14 N13 C09 C07 -60.000 10.0 6 -G4W sp2_sp2_7 O15 C14 N13 C09 0.000 5.0 2 -G4W sp2_sp3_29 C08 C07 C09 N13 150.000 10.0 6 -G4W const_39 F05 C04 C06 C07 180.000 10.0 2 -G4W const_sp2_sp2_1 C04 C06 C07 C08 0.000 5.0 2 -G4W sp3_sp3_10 C10 C11 N12 N13 -60.000 10.0 3 -G4W sp2_sp3_9 C14 N13 N12 C11 180.000 10.0 6 -G4W const_18 C02 C03 C04 F05 180.000 10.0 2 -G4W const_15 F01 C02 C03 C04 180.000 10.0 2 -G4W const_11 F01 C02 C08 C07 180.000 10.0 2 -G4W const_sp2_sp2_7 C09 C07 C08 C02 180.000 5.0 2 -G4W sp3_sp3_16 C16 C17 C18 N19 60.000 10.0 3 -G4W sp3_sp3_49 C14 C16 C17 C18 -60.000 10.0 3 -G4W sp3_sp3_25 N19 C20 C21 C16 -60.000 10.0 3 -G4W sp2_sp3_20 C22 N19 C20 C21 180.000 10.0 6 -G4W sp3_sp3_37 C14 C16 C21 C20 -60.000 10.0 3 -G4W const_35 C23 C22 N27 C26 0.000 10.0 2 -G4W const_21 N27 C22 C23 C24 0.000 10.0 2 -G4W sp2_sp2_1 C23 C22 N19 C18 180.000 5.0 2 -G4W const_30 C28 C24 N25 C26 180.000 10.0 2 -G4W const_26 C22 C23 C24 C28 180.000 10.0 2 -G4W other_tor_1 N29 C28 C24 N25 90.000 10.0 1 -G4W const_33 N25 C26 N27 C22 0.000 10.0 2 -G4W const_31 N27 C26 N25 C24 0.000 10.0 2 -G4W sp2_sp3_14 C22 N19 C18 C17 180.000 10.0 6 +G4W sp3_sp3_1 C09 C10 C11 N12 180.000 10.0 3 +G4W sp3_sp3_2 N13 C09 C10 C11 60.000 10.0 3 +G4W sp2_sp3_1 O15 C14 C16 C17 120.000 20.0 6 +G4W sp2_sp3_2 C14 N13 C09 C07 -60.000 20.0 6 +G4W sp2_sp2_1 O15 C14 N13 C09 0.000 5.0 2 +G4W sp2_sp3_3 C08 C07 C09 N13 150.000 20.0 6 +G4W const_0 F05 C04 C06 C07 180.000 0.0 1 +G4W const_1 C04 C06 C07 C08 0.000 0.0 1 +G4W sp3_sp3_3 C10 C11 N12 N13 -60.000 10.0 3 +G4W sp2_sp3_4 C14 N13 N12 C11 180.000 20.0 6 +G4W const_2 C02 C03 C04 F05 180.000 0.0 1 +G4W const_3 F01 C02 C03 C04 180.000 0.0 1 +G4W const_4 F01 C02 C08 C07 180.000 0.0 1 +G4W const_5 C09 C07 C08 C02 180.000 0.0 1 +G4W sp3_sp3_4 C16 C17 C18 N19 60.000 10.0 3 +G4W sp3_sp3_5 C14 C16 C17 C18 -60.000 10.0 3 +G4W sp3_sp3_6 N19 C20 C21 C16 -60.000 10.0 3 +G4W sp2_sp3_5 C22 N19 C20 C21 180.000 20.0 6 +G4W sp3_sp3_7 C14 C16 C21 C20 -60.000 10.0 3 +G4W const_6 C23 C22 N27 C26 0.000 0.0 1 +G4W const_7 N27 C22 C23 C24 0.000 0.0 1 +G4W sp2_sp2_2 C23 C22 N19 C18 180.000 5.0 2 +G4W const_8 C28 C24 N25 C26 180.000 0.0 1 +G4W const_9 C22 C23 C24 C28 180.000 0.0 1 +G4W const_10 N25 C26 N27 C22 0.000 0.0 1 +G4W const_11 N27 C26 N25 C24 0.000 0.0 1 +G4W sp2_sp3_6 C22 N19 C18 C17 180.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -278,66 +334,98 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -G4W chir_1 C16 C14 C17 C21 both -G4W chir_2 C09 N13 C07 C10 positive -G4W chir_3 N12 N13 C11 H3 both +G4W chir_1 C09 N13 C07 C10 positive +G4W chir_2 C16 C14 C17 C21 both +G4W chir_3 N12 N13 C11 H3 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -G4W plan-1 C22 0.020 -G4W plan-1 C23 0.020 -G4W plan-1 C24 0.020 -G4W plan-1 C26 0.020 -G4W plan-1 C28 0.020 -G4W plan-1 H10 0.020 -G4W plan-1 H19 0.020 -G4W plan-1 N19 0.020 -G4W plan-1 N25 0.020 -G4W plan-1 N27 0.020 -G4W plan-2 C02 0.020 -G4W plan-2 C03 0.020 -G4W plan-2 C04 0.020 -G4W plan-2 C06 0.020 -G4W plan-2 C07 0.020 -G4W plan-2 C08 0.020 -G4W plan-2 C09 0.020 -G4W plan-2 F01 0.020 -G4W plan-2 F05 0.020 -G4W plan-2 H17 0.020 -G4W plan-2 H18 0.020 -G4W plan-2 H20 0.020 -G4W plan-3 C18 0.020 -G4W plan-3 C20 0.020 -G4W plan-3 C22 0.020 -G4W plan-3 N19 0.020 -G4W plan-4 C09 0.020 -G4W plan-4 C14 0.020 -G4W plan-4 N12 0.020 -G4W plan-4 N13 0.020 -G4W plan-5 C14 0.020 -G4W plan-5 C16 0.020 -G4W plan-5 N13 0.020 -G4W plan-5 O15 0.020 +G4W plan-1 C22 0.020 +G4W plan-1 C23 0.020 +G4W plan-1 C24 0.020 +G4W plan-1 C26 0.020 +G4W plan-1 C28 0.020 +G4W plan-1 H10 0.020 +G4W plan-1 H19 0.020 +G4W plan-1 N19 0.020 +G4W plan-1 N25 0.020 +G4W plan-1 N27 0.020 +G4W plan-2 C02 0.020 +G4W plan-2 C03 0.020 +G4W plan-2 C04 0.020 +G4W plan-2 C06 0.020 +G4W plan-2 C07 0.020 +G4W plan-2 C08 0.020 +G4W plan-2 C09 0.020 +G4W plan-2 F01 0.020 +G4W plan-2 F05 0.020 +G4W plan-2 H17 0.020 +G4W plan-2 H18 0.020 +G4W plan-2 H20 0.020 +G4W plan-3 C18 0.020 +G4W plan-3 C20 0.020 +G4W plan-3 C22 0.020 +G4W plan-3 N19 0.020 +G4W plan-4 C09 0.020 +G4W plan-4 C14 0.020 +G4W plan-4 N12 0.020 +G4W plan-4 N13 0.020 +G4W plan-5 C14 0.020 +G4W plan-5 C16 0.020 +G4W plan-5 N13 0.020 +G4W plan-5 O15 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +G4W ring-1 C10 NO +G4W ring-1 N12 NO +G4W ring-1 C11 NO +G4W ring-1 N13 NO +G4W ring-1 C09 NO +G4W ring-2 C17 NO +G4W ring-2 C20 NO +G4W ring-2 C21 NO +G4W ring-2 N19 NO +G4W ring-2 C18 NO +G4W ring-2 C16 NO +G4W ring-3 C22 YES +G4W ring-3 C24 YES +G4W ring-3 C26 YES +G4W ring-3 N27 YES +G4W ring-3 N25 YES +G4W ring-3 C23 YES +G4W ring-4 C06 YES +G4W ring-4 C04 YES +G4W ring-4 C03 YES +G4W ring-4 C02 YES +G4W ring-4 C07 YES +G4W ring-4 C08 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -G4W InChI InChI 1.03 InChI=1S/C20H20F2N6O/c21-15-7-14(8-16(22)9-15)18-1-4-26-28(18)20(29)13-2-5-27(6-3-13)19-10-17(11-23)24-12-25-19/h7-10,12-13,18,26H,1-6H2/t18-/m0/s1 -G4W InChIKey InChI 1.03 PZXPEVAQKNYNRX-SFHVURJKSA-N -G4W SMILES_CANONICAL CACTVS 3.385 Fc1cc(F)cc(c1)[C@@H]2CCNN2C(=O)C3CCN(CC3)c4cc(ncn4)C#N -G4W SMILES CACTVS 3.385 Fc1cc(F)cc(c1)[CH]2CCNN2C(=O)C3CCN(CC3)c4cc(ncn4)C#N -G4W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1c(cc(cc1F)F)[C@@H]2CCNN2C(=O)C3CCN(CC3)c4cc(ncn4)C#N -G4W SMILES "OpenEye OEToolkits" 2.0.6 c1c(cc(cc1F)F)C2CCNN2C(=O)C3CCN(CC3)c4cc(ncn4)C#N +G4W InChI InChI 1.03 "InChI=1S/C20H20F2N6O/c21-15-7-14(8-16(22)9-15)18-1-4-26-28(18)20(29)13-2-5-27(6-3-13)19-10-17(11-23)24-12-25-19/h7-10,12-13,18,26H,1-6H2/t18-/m0/s1" +G4W InChIKey InChI 1.03 PZXPEVAQKNYNRX-SFHVURJKSA-N +G4W SMILES_CANONICAL CACTVS 3.385 "Fc1cc(F)cc(c1)[C@@H]2CCNN2C(=O)C3CCN(CC3)c4cc(ncn4)C#N" +G4W SMILES CACTVS 3.385 "Fc1cc(F)cc(c1)[CH]2CCNN2C(=O)C3CCN(CC3)c4cc(ncn4)C#N" +G4W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(cc(cc1F)F)[C@@H]2CCNN2C(=O)C3CCN(CC3)c4cc(ncn4)C#N" +G4W SMILES "OpenEye OEToolkits" 2.0.6 "c1c(cc(cc1F)F)C2CCNN2C(=O)C3CCN(CC3)c4cc(ncn4)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -G4W acedrg 243 "dictionary generator" -G4W acedrg_database 11 "data source" -G4W rdkit 2017.03.2 "Chemoinformatics tool" -G4W refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +G4W acedrg 326 "dictionary generator" +G4W acedrg_database 12 "data source" +G4W rdkit 2023.03.3 "Chemoinformatics tool" +G4W servalcat 0.4.120 'optimization tool' diff --git a/g/G57.cif b/g/G57.cif index 1ed821048..4aeb42bab 100644 --- a/g/G57.cif +++ b/g/G57.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,148 +7,213 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -G57 G57 "2-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]phenyl]ethanoic acid" NON-POLYMER 58 36 . -# +G57 G57 "2-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]phenyl]ethanoic acid" NON-POLYMER 58 36 . + data_comp_G57 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -G57 O52 O O 0 39.113 45.856 21.596 -G57 C50 C C 0 38.981 45.559 22.797 -G57 O51 O OC -1 39.401 46.262 23.734 -G57 C49 C CH2 0 38.262 44.259 23.141 -G57 C42 C CR6 0 36.802 44.450 23.472 -G57 C41 C CR16 0 35.853 44.588 22.461 -G57 C43 C CR16 0 36.361 44.494 24.798 -G57 C44 C CR16 0 35.018 44.670 25.095 -G57 C45 C CR16 0 34.094 44.805 24.070 -G57 C34 C CR6 0 34.493 44.767 22.734 -G57 C20 C CR6 0 33.505 44.910 21.634 -G57 C19 C CR16 0 33.691 45.861 20.628 -G57 C18 C CR6 0 32.769 45.995 19.594 -G57 C35 C CT 0 32.969 47.019 18.517 -G57 F48 F F 0 32.479 46.644 17.338 -G57 F47 F F 0 32.384 48.179 18.799 -G57 F46 F F 0 34.249 47.304 18.292 -G57 C17 C CR16 0 31.653 45.163 19.586 -G57 C21 C CR16 0 32.377 44.090 21.598 -G57 C16 C CR6 0 31.419 44.218 20.587 -G57 C4 C CT 0 30.188 43.257 20.586 -G57 C14 C CH1 0 29.026 43.677 19.613 -G57 C36 C CH3 0 27.914 42.641 19.420 -G57 C15 C CH3 0 28.358 45.011 19.946 -G57 C3 C CR6 0 30.692 41.895 20.078 -G57 C8 C CSP 0 31.490 41.848 18.911 -G57 N9 N NSP 0 32.095 41.829 17.934 -G57 C2 C CR6 0 30.377 40.683 20.705 -G57 N7 N NH2 0 30.750 39.452 20.339 -G57 C5 C CR56 0 29.624 43.083 21.974 -G57 C10 C CR5 0 29.276 43.947 22.990 -G57 C13 C CH3 0 29.307 45.432 23.069 -G57 N11 N NR5 0 28.847 43.171 24.003 -G57 N12 N NRD5 0 28.913 41.845 23.697 -G57 C6 C CR56 0 29.389 41.799 22.470 -G57 O1 O O2 0 29.598 40.611 21.824 -G57 H2 H H 0 38.710 43.846 23.902 -G57 H3 H H 0 38.341 43.649 22.385 -G57 H4 H H 0 36.141 44.560 21.562 -G57 H5 H H 0 36.987 44.403 25.499 -G57 H6 H H 0 34.733 44.698 25.996 -G57 H7 H H 0 33.180 44.924 24.279 -G57 H8 H H 0 34.457 46.414 20.657 -G57 H9 H H 0 31.022 45.258 18.890 -G57 H10 H H 0 32.258 43.451 22.279 -G57 H11 H H 0 29.413 43.793 18.714 -G57 H12 H H 0 27.622 42.297 20.279 -G57 H13 H H 0 28.237 41.906 18.871 -G57 H14 H H 0 27.157 43.058 18.972 -G57 H15 H H 0 29.023 45.666 20.215 -G57 H16 H H 0 27.723 44.883 20.672 -G57 H17 H H 0 27.885 45.340 19.162 -G57 H18 H H 0 31.177 38.943 20.898 -G57 H19 H H 0 30.566 39.160 19.543 -G57 H20 H H 0 29.424 45.704 23.990 -G57 H21 H H 0 28.474 45.792 22.732 -G57 H22 H H 0 30.041 45.772 22.539 -G57 H23 H H 0 28.551 43.472 24.794 +G57 O52 O1 O O 0 38.733 46.381 22.168 +G57 C50 C1 C C 0 38.785 45.843 23.295 +G57 O51 O2 O OC -1 39.255 46.398 24.311 +G57 C49 C2 C CH2 0 38.242 44.425 23.438 +G57 C42 C3 C CR6 0 36.749 44.388 23.661 +G57 C41 C4 C CR16 0 35.876 44.531 22.592 +G57 C43 C5 C CR16 0 36.218 44.233 24.932 +G57 C44 C6 C CR16 0 34.853 44.204 25.123 +G57 C45 C7 C CR16 0 33.998 44.337 24.045 +G57 C34 C8 C CR6 0 34.482 44.463 22.738 +G57 C20 C9 C CR6 0 33.543 44.643 21.563 +G57 C19 C10 C CR16 0 33.907 45.399 20.442 +G57 C18 C11 C CR6 0 33.052 45.541 19.357 +G57 C35 C12 C CT 0 33.454 46.400 18.194 +G57 F48 F1 F F 0 32.857 46.093 17.052 +G57 F47 F2 F F 0 33.202 47.680 18.394 +G57 F46 F3 F F 0 34.743 46.331 17.899 +G57 C17 C13 C CR16 0 31.827 44.881 19.377 +G57 C21 C14 C CR16 0 32.316 43.968 21.516 +G57 C16 C15 C CR6 0 31.411 44.097 20.457 +G57 C4 C16 C CT 0 30.061 43.311 20.528 +G57 C14 C17 C CH1 0 28.875 43.721 19.533 +G57 C36 C18 C CH3 0 27.607 42.818 19.484 +G57 C15 C19 C CH3 0 28.378 45.187 19.615 +G57 C3 C20 C CR6 0 30.474 41.869 20.098 +G57 C8 C21 C CSP 0 31.271 41.693 18.935 +G57 N9 N1 N NSP 0 31.912 41.552 17.999 +G57 C2 C22 C CR6 0 30.055 40.751 20.765 +G57 N7 N2 N NH2 0 30.216 39.467 20.414 +G57 C5 C23 C CR56 0 29.529 43.262 21.948 +G57 C10 C24 C CR5 0 29.240 44.170 22.952 +G57 C13 C25 C CH3 0 29.345 45.651 23.048 +G57 N11 N3 N NH1 0 28.804 43.448 24.002 +G57 N12 N4 N N20 0 28.780 42.109 23.773 +G57 C6 C26 C CR56 0 29.211 42.025 22.528 +G57 O1 O3 O O 0 29.362 40.797 21.948 +G57 H2 H2 H H 0 38.695 43.991 24.187 +G57 H3 H3 H H 0 38.460 43.924 22.629 +G57 H4 H4 H H 0 36.244 44.620 21.731 +G57 H5 H5 H H 0 36.798 44.145 25.672 +G57 H6 H6 H H 0 34.502 44.096 25.994 +G57 H7 H7 H H 0 33.067 44.312 24.197 +G57 H8 H8 H H 0 34.729 45.859 20.442 +G57 H9 H9 H H 0 31.254 44.976 18.640 +G57 H10 H10 H H 0 32.069 43.432 22.258 +G57 H11 H11 H H 0 29.240 43.653 18.613 +G57 H12 H12 H H 0 27.011 43.121 18.777 +G57 H13 H13 H H 0 27.141 42.854 20.337 +G57 H14 H14 H H 0 27.861 41.899 19.298 +G57 H15 H15 H H 0 29.134 45.786 19.711 +G57 H16 H16 H H 0 27.788 45.297 20.382 +G57 H17 H17 H H 0 27.895 45.417 18.802 +G57 H18 H18 H H 0 29.912 38.825 20.924 +G57 H19 H19 H H 0 30.620 39.251 19.673 +G57 H20 H20 H H 0 28.485 46.021 23.293 +G57 H21 H21 H H 0 29.623 46.015 22.198 +G57 H22 H22 H H 0 29.997 45.883 23.723 +G57 H23 H23 H H 0 28.551 43.784 24.772 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +G57 O52 O(CCO) +G57 C50 C(CC[6a]HH)(O)2 +G57 O51 O(CCO) +G57 C49 C(C[6a]C[6a]2)(COO)(H)2 +G57 C42 C[6a](C[6a]C[6a]H)2(CCHH){1|H<1>,2|C<3>} +G57 C41 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +G57 C43 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +G57 C44 C[6a](C[6a]C[6a]H)2(H){1|C<4>,2|C<3>} +G57 C45 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +G57 C34 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,3|H<1>} +G57 C20 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{2|C<4>,2|H<1>,3|C<3>} +G57 C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +G57 C18 C[6a](C[6a]C[6a]H)2(CF3){1|C<4>,2|C<3>} +G57 C35 C(C[6a]C[6a]2)(F)3 +G57 F48 F(CC[6a]FF) +G57 F47 F(CC[6a]FF) +G57 F46 F(CC[6a]FF) +G57 C17 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]C)(H){1|C<4>,2|H<1>,3|C<3>} +G57 C21 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]2)(H){1|C<4>,2|H<1>,5|C<3>} +G57 C16 C[6a](C[6]C[5a,6]C[6]C)(C[6a]C[6a]H)2{1|C<2>,1|C<4>,5|C<3>} +G57 C4 C[6](C[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]C)(CCCH){1|C<4>,1|N<2>,1|O<2>,2|C<3>,2|H<1>,2|N<3>} +G57 C14 C(C[6]C[5a,6]C[6a]C[6])(CH3)2(H) +G57 C36 C(CC[6]CH)(H)3 +G57 C15 C(CC[6]CH)(H)3 +G57 C3 C[6](C[6]C[5a,6]C[6a]C)(C[6]O[6]N)(CN){4|C<3>} +G57 C8 C(C[6]C[6]2)(N) +G57 N9 N(CC[6]) +G57 C2 C[6](O[6]C[5a,6])(C[6]C[6]C)(NHH){1|C<4>,1|N<2>,2|C<3>} +G57 N7 N(C[6]C[6]O[6])(H)2 +G57 C5 C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]C)(C[5a]N[5a]C){1|C<2>,1|H<1>,3|C<3>} +G57 C10 C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3){1|C<4>,1|O<2>,2|C<3>} +G57 C13 C(C[5a]C[5a,6]N[5a])(H)3 +G57 N11 N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<4>,1|O<2>} +G57 N12 N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H){1|C<3>,2|C<4>} +G57 C6 C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(O[6]C[6]){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +G57 O1 O[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]N){1|C<2>,1|C<3>,1|C<4>,1|N<3>} +G57 H2 H(CC[6a]CH) +G57 H3 H(CC[6a]CH) +G57 H4 H(C[6a]C[6a]2) +G57 H5 H(C[6a]C[6a]2) +G57 H6 H(C[6a]C[6a]2) +G57 H7 H(C[6a]C[6a]2) +G57 H8 H(C[6a]C[6a]2) +G57 H9 H(C[6a]C[6a]2) +G57 H10 H(C[6a]C[6a]2) +G57 H11 H(CC[6]CC) +G57 H12 H(CCHH) +G57 H13 H(CCHH) +G57 H14 H(CCHH) +G57 H15 H(CCHH) +G57 H16 H(CCHH) +G57 H17 H(CCHH) +G57 H18 H(NC[6]H) +G57 H19 H(NC[6]H) +G57 H20 H(CC[5a]HH) +G57 H21 H(CC[5a]HH) +G57 H22 H(CC[5a]HH) +G57 H23 H(N[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -G57 C35 F48 SINGLE n 1.329 0.0183 1.329 0.0183 -G57 C8 N9 TRIPLE n 1.149 0.0200 1.149 0.0200 -G57 C35 F46 SINGLE n 1.329 0.0183 1.329 0.0183 -G57 C35 F47 SINGLE n 1.329 0.0183 1.329 0.0183 -G57 C18 C35 SINGLE n 1.495 0.0100 1.495 0.0100 -G57 C3 C8 SINGLE n 1.413 0.0100 1.413 0.0100 -G57 C2 N7 SINGLE n 1.337 0.0100 1.337 0.0100 -G57 C18 C17 SINGLE y 1.386 0.0100 1.386 0.0100 -G57 C19 C18 DOUBLE y 1.388 0.0100 1.388 0.0100 -G57 C17 C16 DOUBLE y 1.387 0.0100 1.387 0.0100 -G57 C3 C2 DOUBLE n 1.373 0.0200 1.373 0.0200 -G57 C4 C3 SINGLE n 1.510 0.0182 1.510 0.0182 -G57 C14 C36 SINGLE n 1.522 0.0129 1.522 0.0129 -G57 C14 C15 SINGLE n 1.522 0.0129 1.522 0.0129 -G57 C4 C14 SINGLE n 1.540 0.0145 1.540 0.0145 -G57 C2 O1 SINGLE n 1.362 0.0100 1.362 0.0100 -G57 C20 C19 SINGLE y 1.395 0.0100 1.395 0.0100 -G57 C16 C4 SINGLE n 1.547 0.0100 1.547 0.0100 -G57 C4 C5 SINGLE n 1.500 0.0100 1.500 0.0100 -G57 C21 C16 SINGLE y 1.389 0.0100 1.389 0.0100 -G57 C6 O1 SINGLE n 1.368 0.0100 1.368 0.0100 -G57 C20 C21 DOUBLE y 1.392 0.0100 1.392 0.0100 -G57 C34 C20 SINGLE n 1.486 0.0100 1.486 0.0100 -G57 C5 C6 SINGLE y 1.396 0.0200 1.396 0.0200 -G57 C5 C10 DOUBLE y 1.381 0.0187 1.381 0.0187 -G57 O52 C50 DOUBLE n 1.244 0.0200 1.244 0.0200 -G57 N12 C6 DOUBLE y 1.314 0.0100 1.314 0.0100 -G57 C41 C34 SINGLE y 1.395 0.0100 1.395 0.0100 -G57 C42 C41 DOUBLE y 1.389 0.0100 1.389 0.0100 -G57 C50 O51 SINGLE n 1.244 0.0200 1.244 0.0200 -G57 C50 C49 SINGLE n 1.525 0.0126 1.525 0.0126 -G57 C45 C34 DOUBLE y 1.392 0.0100 1.392 0.0100 -G57 C49 C42 SINGLE n 1.509 0.0100 1.509 0.0100 -G57 C10 C13 SINGLE n 1.487 0.0100 1.487 0.0100 -G57 C10 N11 SINGLE y 1.348 0.0100 1.348 0.0100 -G57 C42 C43 SINGLE y 1.394 0.0100 1.394 0.0100 -G57 N11 N12 SINGLE y 1.361 0.0100 1.361 0.0100 -G57 C44 C45 SINGLE y 1.379 0.0184 1.379 0.0184 -G57 C43 C44 DOUBLE y 1.383 0.0105 1.383 0.0105 -G57 C49 H2 SINGLE n 1.089 0.0100 0.975 0.0113 -G57 C49 H3 SINGLE n 1.089 0.0100 0.975 0.0113 -G57 C41 H4 SINGLE n 1.082 0.0130 0.944 0.0200 -G57 C43 H5 SINGLE n 1.082 0.0130 0.944 0.0174 -G57 C44 H6 SINGLE n 1.082 0.0130 0.945 0.0184 -G57 C45 H7 SINGLE n 1.082 0.0130 0.945 0.0170 -G57 C19 H8 SINGLE n 1.082 0.0130 0.944 0.0200 -G57 C17 H9 SINGLE n 1.082 0.0130 0.946 0.0100 -G57 C21 H10 SINGLE n 1.082 0.0130 0.942 0.0177 -G57 C14 H11 SINGLE n 1.089 0.0100 0.988 0.0188 -G57 C36 H12 SINGLE n 1.089 0.0100 0.973 0.0146 -G57 C36 H13 SINGLE n 1.089 0.0100 0.973 0.0146 -G57 C36 H14 SINGLE n 1.089 0.0100 0.973 0.0146 -G57 C15 H15 SINGLE n 1.089 0.0100 0.973 0.0146 -G57 C15 H16 SINGLE n 1.089 0.0100 0.973 0.0146 -G57 C15 H17 SINGLE n 1.089 0.0100 0.973 0.0146 -G57 N7 H18 SINGLE n 1.016 0.0100 0.868 0.0193 -G57 N7 H19 SINGLE n 1.016 0.0100 0.868 0.0193 -G57 C13 H20 SINGLE n 1.089 0.0100 0.968 0.0120 -G57 C13 H21 SINGLE n 1.089 0.0100 0.968 0.0120 -G57 C13 H22 SINGLE n 1.089 0.0100 0.968 0.0120 -G57 N11 H23 SINGLE n 1.016 0.0100 0.896 0.0200 +G57 C35 F48 SINGLE n 1.323 0.0200 1.323 0.0200 +G57 C8 N9 TRIPLE n 1.144 0.0144 1.144 0.0144 +G57 C35 F46 SINGLE n 1.323 0.0200 1.323 0.0200 +G57 C35 F47 SINGLE n 1.323 0.0200 1.323 0.0200 +G57 C18 C35 SINGLE n 1.495 0.0100 1.495 0.0100 +G57 C3 C8 SINGLE n 1.416 0.0100 1.416 0.0100 +G57 C2 N7 SINGLE n 1.336 0.0100 1.336 0.0100 +G57 C18 C17 SINGLE y 1.390 0.0100 1.390 0.0100 +G57 C19 C18 DOUBLE y 1.390 0.0100 1.390 0.0100 +G57 C17 C16 DOUBLE y 1.390 0.0100 1.390 0.0100 +G57 C3 C2 DOUBLE n 1.358 0.0100 1.358 0.0100 +G57 C4 C3 SINGLE n 1.522 0.0165 1.522 0.0165 +G57 C14 C36 SINGLE n 1.526 0.0167 1.526 0.0167 +G57 C14 C15 SINGLE n 1.526 0.0167 1.526 0.0167 +G57 C4 C14 SINGLE n 1.542 0.0152 1.542 0.0152 +G57 C2 O1 SINGLE n 1.368 0.0100 1.368 0.0100 +G57 C20 C19 SINGLE y 1.396 0.0100 1.396 0.0100 +G57 C16 C4 SINGLE n 1.543 0.0100 1.543 0.0100 +G57 C4 C5 SINGLE n 1.505 0.0100 1.505 0.0100 +G57 C21 C16 SINGLE y 1.391 0.0100 1.391 0.0100 +G57 C6 O1 SINGLE n 1.367 0.0100 1.367 0.0100 +G57 C20 C21 DOUBLE y 1.396 0.0100 1.396 0.0100 +G57 C34 C20 SINGLE n 1.486 0.0138 1.486 0.0138 +G57 C5 C6 SINGLE y 1.395 0.0200 1.395 0.0200 +G57 C5 C10 DOUBLE y 1.379 0.0100 1.379 0.0100 +G57 O52 C50 DOUBLE n 1.250 0.0165 1.250 0.0165 +G57 N12 C6 DOUBLE y 1.320 0.0100 1.320 0.0100 +G57 C41 C34 SINGLE y 1.396 0.0100 1.396 0.0100 +G57 C42 C41 DOUBLE y 1.382 0.0200 1.382 0.0200 +G57 C50 O51 SINGLE n 1.250 0.0165 1.250 0.0165 +G57 C50 C49 SINGLE n 1.525 0.0100 1.525 0.0100 +G57 C45 C34 DOUBLE y 1.393 0.0106 1.393 0.0106 +G57 C49 C42 SINGLE n 1.508 0.0100 1.508 0.0100 +G57 C10 C13 SINGLE n 1.486 0.0100 1.486 0.0100 +G57 C10 N11 SINGLE y 1.348 0.0100 1.348 0.0100 +G57 C42 C43 SINGLE y 1.387 0.0116 1.387 0.0116 +G57 N11 N12 SINGLE y 1.361 0.0100 1.361 0.0100 +G57 C44 C45 SINGLE y 1.384 0.0100 1.384 0.0100 +G57 C43 C44 DOUBLE y 1.383 0.0130 1.383 0.0130 +G57 C49 H2 SINGLE n 1.092 0.0100 0.976 0.0125 +G57 C49 H3 SINGLE n 1.092 0.0100 0.976 0.0125 +G57 C41 H4 SINGLE n 1.085 0.0150 0.943 0.0173 +G57 C43 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +G57 C44 H6 SINGLE n 1.085 0.0150 0.945 0.0197 +G57 C45 H7 SINGLE n 1.085 0.0150 0.945 0.0176 +G57 C19 H8 SINGLE n 1.085 0.0150 0.943 0.0173 +G57 C17 H9 SINGLE n 1.085 0.0150 0.941 0.0130 +G57 C21 H10 SINGLE n 1.085 0.0150 0.950 0.0100 +G57 C14 H11 SINGLE n 1.092 0.0100 0.992 0.0178 +G57 C36 H12 SINGLE n 1.092 0.0100 0.972 0.0156 +G57 C36 H13 SINGLE n 1.092 0.0100 0.972 0.0156 +G57 C36 H14 SINGLE n 1.092 0.0100 0.972 0.0156 +G57 C15 H15 SINGLE n 1.092 0.0100 0.972 0.0156 +G57 C15 H16 SINGLE n 1.092 0.0100 0.972 0.0156 +G57 C15 H17 SINGLE n 1.092 0.0100 0.972 0.0156 +G57 N7 H18 SINGLE n 1.013 0.0120 0.872 0.0200 +G57 N7 H19 SINGLE n 1.013 0.0120 0.872 0.0200 +G57 C13 H20 SINGLE n 1.092 0.0100 0.967 0.0110 +G57 C13 H21 SINGLE n 1.092 0.0100 0.967 0.0110 +G57 C13 H22 SINGLE n 1.092 0.0100 0.967 0.0110 +G57 N11 H23 SINGLE n 1.013 0.0120 0.877 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -157,111 +221,112 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -G57 O52 C50 O51 123.770 1.50 -G57 O52 C50 C49 118.115 1.50 -G57 O51 C50 C49 118.115 1.50 -G57 C50 C49 C42 113.444 2.96 -G57 C50 C49 H2 108.710 1.50 -G57 C50 C49 H3 108.710 1.50 -G57 C42 C49 H2 109.081 1.50 -G57 C42 C49 H3 109.081 1.50 -G57 H2 C49 H3 107.676 1.52 -G57 C41 C42 C49 121.000 1.50 -G57 C41 C42 C43 117.665 1.50 -G57 C49 C42 C43 121.334 1.50 -G57 C34 C41 C42 121.914 1.50 -G57 C34 C41 H4 119.223 1.50 -G57 C42 C41 H4 118.864 1.50 -G57 C42 C43 C44 120.862 1.50 -G57 C42 C43 H5 119.472 1.50 -G57 C44 C43 H5 119.667 1.50 -G57 C45 C44 C43 120.288 1.50 -G57 C45 C44 H6 119.850 1.50 -G57 C43 C44 H6 119.862 1.50 -G57 C34 C45 C44 121.253 1.50 -G57 C34 C45 H7 119.294 1.50 -G57 C44 C45 H7 119.453 1.50 -G57 C20 C34 C41 120.857 1.50 -G57 C20 C34 C45 121.125 1.50 -G57 C41 C34 C45 118.018 1.50 -G57 C19 C20 C21 118.808 1.50 -G57 C19 C20 C34 120.896 1.50 -G57 C21 C20 C34 120.296 1.50 -G57 C18 C19 C20 120.844 1.50 -G57 C18 C19 H8 119.844 1.50 -G57 C20 C19 H8 119.312 1.50 -G57 C35 C18 C17 120.488 1.50 -G57 C35 C18 C19 120.482 1.50 -G57 C17 C18 C19 119.031 1.50 -G57 F48 C35 F46 105.974 1.50 -G57 F48 C35 F47 105.974 1.50 -G57 F48 C35 C18 112.813 1.50 -G57 F46 C35 F47 105.974 1.50 -G57 F46 C35 C18 112.813 1.50 -G57 F47 C35 C18 112.813 1.50 -G57 C18 C17 C16 121.968 1.50 -G57 C18 C17 H9 119.270 1.50 -G57 C16 C17 H9 118.762 1.50 -G57 C16 C21 C20 120.281 1.53 -G57 C16 C21 H10 119.861 1.50 -G57 C20 C21 H10 119.858 1.50 -G57 C17 C16 C4 120.466 1.78 -G57 C17 C16 C21 119.067 1.50 -G57 C4 C16 C21 120.466 1.78 -G57 C3 C4 C14 110.115 2.66 -G57 C3 C4 C16 111.501 2.34 -G57 C3 C4 C5 110.054 2.92 -G57 C14 C4 C16 110.263 2.03 -G57 C14 C4 C5 111.002 2.24 -G57 C16 C4 C5 112.967 1.87 -G57 C36 C14 C15 110.284 1.50 -G57 C36 C14 C4 113.198 2.74 -G57 C36 C14 H11 107.250 1.50 -G57 C15 C14 C4 113.198 2.74 -G57 C15 C14 H11 107.250 1.50 -G57 C4 C14 H11 109.342 1.50 -G57 C14 C36 H12 109.595 1.50 -G57 C14 C36 H13 109.595 1.50 -G57 C14 C36 H14 109.595 1.50 -G57 H12 C36 H13 109.356 1.50 -G57 H12 C36 H14 109.356 1.50 -G57 H13 C36 H14 109.356 1.50 -G57 C14 C15 H15 109.595 1.50 -G57 C14 C15 H16 109.595 1.50 -G57 C14 C15 H17 109.595 1.50 -G57 H15 C15 H16 109.356 1.50 -G57 H15 C15 H17 109.356 1.50 -G57 H16 C15 H17 109.356 1.50 -G57 C8 C3 C2 118.787 1.50 -G57 C8 C3 C4 119.591 2.34 -G57 C2 C3 C4 121.623 3.00 -G57 N9 C8 C3 177.512 1.74 -G57 N7 C2 C3 127.668 1.50 -G57 N7 C2 O1 109.961 1.50 -G57 C3 C2 O1 122.371 1.50 -G57 C2 N7 H18 120.064 1.50 -G57 C2 N7 H19 120.064 1.50 -G57 H18 N7 H19 119.872 1.63 -G57 C4 C5 C6 121.895 2.35 -G57 C4 C5 C10 130.562 2.34 -G57 C6 C5 C10 107.543 1.55 -G57 C5 C10 C13 129.337 1.75 -G57 C5 C10 N11 107.798 1.64 -G57 C13 C10 N11 122.865 1.50 -G57 C10 C13 H20 109.478 1.50 -G57 C10 C13 H21 109.478 1.50 -G57 C10 C13 H22 109.478 1.50 -G57 H20 C13 H21 109.368 1.50 -G57 H20 C13 H22 109.368 1.50 -G57 H21 C13 H22 109.368 1.50 -G57 C10 N11 N12 112.104 1.50 -G57 C10 N11 H23 125.186 1.50 -G57 N12 N11 H23 122.711 2.50 -G57 C6 N12 N11 103.666 1.50 -G57 O1 C6 C5 129.470 1.70 -G57 O1 C6 N12 121.641 1.50 -G57 C5 C6 N12 108.889 2.33 -G57 C2 O1 C6 115.727 1.50 +G57 O52 C50 O51 123.886 1.50 +G57 O52 C50 C49 118.052 1.88 +G57 O51 C50 C49 118.052 1.88 +G57 C50 C49 C42 113.178 3.00 +G57 C50 C49 H2 108.721 1.50 +G57 C50 C49 H3 108.721 1.50 +G57 C42 C49 H2 109.152 1.54 +G57 C42 C49 H3 109.152 1.54 +G57 H2 C49 H3 107.852 1.50 +G57 C41 C42 C49 120.922 2.17 +G57 C41 C42 C43 117.929 2.83 +G57 C49 C42 C43 121.150 1.50 +G57 C34 C41 C42 121.802 1.50 +G57 C34 C41 H4 119.250 1.50 +G57 C42 C41 H4 118.949 1.50 +G57 C42 C43 C44 120.884 1.50 +G57 C42 C43 H5 119.459 1.50 +G57 C44 C43 H5 119.657 1.50 +G57 C45 C44 C43 120.301 1.50 +G57 C45 C44 H6 119.843 1.50 +G57 C43 C44 H6 119.855 1.50 +G57 C34 C45 C44 121.135 1.50 +G57 C34 C45 H7 119.359 1.50 +G57 C44 C45 H7 119.506 1.50 +G57 C20 C34 C41 121.007 1.50 +G57 C20 C34 C45 121.043 1.50 +G57 C41 C34 C45 117.949 1.50 +G57 C19 C20 C21 118.780 1.50 +G57 C19 C20 C34 120.844 1.50 +G57 C21 C20 C34 120.376 1.50 +G57 C18 C19 C20 120.874 1.50 +G57 C18 C19 H8 119.819 1.50 +G57 C20 C19 H8 119.307 1.50 +G57 C35 C18 C17 120.872 1.50 +G57 C35 C18 C19 120.126 1.50 +G57 C17 C18 C19 119.002 1.50 +G57 F48 C35 F46 105.767 3.00 +G57 F48 C35 F47 105.767 3.00 +G57 F48 C35 C18 112.985 1.80 +G57 F46 C35 F47 105.767 3.00 +G57 F46 C35 C18 112.985 1.80 +G57 F47 C35 C18 112.985 1.80 +G57 C18 C17 C16 121.951 1.50 +G57 C18 C17 H9 119.300 1.50 +G57 C16 C17 H9 118.749 1.50 +G57 C16 C21 C20 120.404 3.00 +G57 C16 C21 H10 119.735 1.50 +G57 C20 C21 H10 119.861 1.50 +G57 C17 C16 C4 120.505 3.00 +G57 C17 C16 C21 118.989 1.50 +G57 C4 C16 C21 120.505 3.00 +G57 C3 C4 C14 109.982 3.00 +G57 C3 C4 C16 108.926 3.00 +G57 C3 C4 C5 109.066 3.00 +G57 C14 C4 C16 110.218 3.00 +G57 C14 C4 C5 110.911 3.00 +G57 C16 C4 C5 112.017 2.58 +G57 C36 C14 C15 110.590 1.91 +G57 C36 C14 C4 113.226 3.00 +G57 C36 C14 H11 107.442 1.84 +G57 C15 C14 C4 113.226 3.00 +G57 C15 C14 H11 107.442 1.84 +G57 C4 C14 H11 109.325 1.50 +G57 C14 C36 H12 109.562 1.50 +G57 C14 C36 H13 109.562 1.50 +G57 C14 C36 H14 109.562 1.50 +G57 H12 C36 H13 109.348 1.81 +G57 H12 C36 H14 109.348 1.81 +G57 H13 C36 H14 109.348 1.81 +G57 C14 C15 H15 109.562 1.50 +G57 C14 C15 H16 109.562 1.50 +G57 C14 C15 H17 109.562 1.50 +G57 H15 C15 H16 109.348 1.81 +G57 H15 C15 H17 109.348 1.81 +G57 H16 C15 H17 109.348 1.81 +G57 C8 C3 C2 119.012 1.50 +G57 C8 C3 C4 119.001 3.00 +G57 C2 C3 C4 121.987 3.00 +G57 N9 C8 C3 180.000 3.00 +G57 N7 C2 C3 127.521 1.50 +G57 N7 C2 O1 109.594 1.50 +G57 C3 C2 O1 122.885 1.50 +G57 C2 N7 H18 120.116 1.96 +G57 C2 N7 H19 120.116 1.96 +G57 H18 N7 H19 119.768 3.00 +G57 C4 C5 C6 123.845 3.00 +G57 C4 C5 C10 131.581 3.00 +G57 C6 C5 C10 104.574 1.50 +G57 C5 C10 C13 131.813 1.50 +G57 C5 C10 N11 106.701 1.50 +G57 C13 C10 N11 121.486 1.50 +G57 C10 C13 H20 109.472 1.50 +G57 C10 C13 H21 109.472 1.50 +G57 C10 C13 H22 109.472 1.50 +G57 H20 C13 H21 109.401 1.50 +G57 H20 C13 H22 109.401 1.50 +G57 H21 C13 H22 109.401 1.50 +G57 C10 N11 N12 113.577 1.50 +G57 C10 N11 H23 125.025 3.00 +G57 N12 N11 H23 121.398 3.00 +G57 C6 N12 N11 101.909 1.50 +G57 O1 C6 C5 126.691 1.50 +G57 O1 C6 N12 120.069 1.50 +G57 C5 C6 N12 113.240 1.50 +G57 C2 O1 C6 115.413 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -272,39 +337,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -G57 const_13 C18 C19 C20 C21 0.000 10.0 2 -G57 const_53 C19 C20 C21 C16 0.000 10.0 2 -G57 const_19 C35 C18 C19 C20 180.000 10.0 2 -G57 sp2_sp3_7 C17 C18 C35 F48 150.000 10.0 6 -G57 const_22 C16 C17 C18 C35 180.000 10.0 2 -G57 const_27 C4 C16 C17 C18 180.000 10.0 2 -G57 const_29 C17 C16 C21 C20 0.000 10.0 2 -G57 sp2_sp3_14 C17 C16 C4 C14 -90.000 10.0 6 -G57 sp2_sp3_26 O52 C50 C49 C42 120.000 10.0 6 -G57 sp3_sp3_22 C36 C14 C4 C3 60.000 10.0 3 -G57 sp2_sp3_5 C8 C3 C4 C14 -60.000 10.0 6 -G57 sp2_sp3_20 C6 C5 C4 C14 120.000 10.0 6 -G57 sp3_sp3_4 C15 C14 C36 H12 60.000 10.0 3 -G57 sp3_sp3_10 C36 C14 C15 H15 180.000 10.0 3 -G57 other_tor_1 N9 C8 C3 C2 90.000 10.0 1 -G57 sp2_sp2_4 N7 C2 C3 C8 0.000 5.0 2 -G57 sp2_sp2_9 C3 C2 N7 H18 180.000 5.0 2 -G57 sp2_sp2_6 N7 C2 O1 C6 180.000 5.0 2 -G57 const_60 C13 C10 C5 C4 0.000 10.0 2 -G57 const_sp2_sp2_1 C4 C5 C6 O1 0.000 5.0 2 -G57 sp2_sp3_37 C5 C10 C13 H20 150.000 10.0 6 -G57 const_11 C13 C10 N11 N12 180.000 10.0 2 -G57 const_sp2_sp2_7 C10 N11 N12 C6 0.000 5.0 2 -G57 const_sp2_sp2_6 O1 C6 N12 N11 180.000 5.0 2 -G57 sp2_sp2_7 C5 C6 O1 C2 0.000 5.0 2 -G57 sp2_sp3_32 C41 C42 C49 C50 -90.000 10.0 6 -G57 const_34 C34 C41 C42 C49 180.000 10.0 2 -G57 const_63 C49 C42 C43 C44 180.000 10.0 2 -G57 const_39 C20 C34 C41 C42 180.000 10.0 2 -G57 const_49 C42 C43 C44 C45 0.000 10.0 2 -G57 const_45 C43 C44 C45 C34 0.000 10.0 2 -G57 const_43 C20 C34 C45 C44 180.000 10.0 2 -G57 sp2_sp2_13 C19 C20 C34 C41 180.000 5.0 2 +G57 const_0 C18 C19 C20 C21 0.000 0.0 1 +G57 const_1 C19 C20 C21 C16 0.000 0.0 1 +G57 const_2 C35 C18 C19 C20 180.000 0.0 1 +G57 sp2_sp3_1 C17 C18 C35 F48 150.000 20.0 6 +G57 const_3 C16 C17 C18 C35 180.000 0.0 1 +G57 const_4 C4 C16 C17 C18 180.000 0.0 1 +G57 const_5 C17 C16 C21 C20 0.000 0.0 1 +G57 sp2_sp3_2 C17 C16 C4 C14 -90.000 20.0 6 +G57 sp2_sp3_3 O52 C50 C49 C42 120.000 20.0 6 +G57 sp3_sp3_1 C36 C14 C4 C3 60.000 10.0 3 +G57 sp2_sp3_4 C8 C3 C4 C14 -60.000 20.0 6 +G57 sp2_sp3_5 C6 C5 C4 C14 120.000 20.0 6 +G57 sp3_sp3_2 C15 C14 C36 H12 60.000 10.0 3 +G57 sp3_sp3_3 C36 C14 C15 H15 180.000 10.0 3 +G57 sp2_sp2_1 N7 C2 C3 C8 0.000 5.0 1 +G57 sp2_sp2_2 C3 C2 N7 H18 180.000 5.0 2 +G57 sp2_sp2_3 N7 C2 O1 C6 180.000 5.0 1 +G57 const_6 C13 C10 C5 C4 0.000 0.0 1 +G57 const_7 C4 C5 C6 O1 0.000 0.0 1 +G57 sp2_sp3_6 C5 C10 C13 H20 150.000 20.0 6 +G57 const_8 C13 C10 N11 N12 180.000 0.0 1 +G57 const_9 C10 N11 N12 C6 0.000 0.0 1 +G57 const_10 O1 C6 N12 N11 180.000 0.0 1 +G57 sp2_sp2_4 C5 C6 O1 C2 0.000 5.0 1 +G57 sp2_sp3_7 C41 C42 C49 C50 -90.000 20.0 6 +G57 const_11 C34 C41 C42 C49 180.000 0.0 1 +G57 const_12 C49 C42 C43 C44 180.000 0.0 1 +G57 const_13 C20 C34 C41 C42 180.000 0.0 1 +G57 const_14 C42 C43 C44 C45 0.000 0.0 1 +G57 const_15 C43 C44 C45 C34 0.000 0.0 1 +G57 const_16 C20 C34 C45 C44 180.000 0.0 1 +G57 sp2_sp2_5 C19 C20 C34 C41 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -313,81 +378,113 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -G57 chir_1 C35 F48 F46 F47 both -G57 chir_2 C4 C5 C3 C16 positive -G57 chir_3 C14 C4 C36 C15 both +G57 chir_1 C4 C5 C3 C16 positive +G57 chir_2 C35 F48 F46 F47 both +G57 chir_3 C14 C4 C36 C15 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -G57 plan-1 C16 0.020 -G57 plan-1 C17 0.020 -G57 plan-1 C18 0.020 -G57 plan-1 C19 0.020 -G57 plan-1 C20 0.020 -G57 plan-1 C21 0.020 -G57 plan-1 C34 0.020 -G57 plan-1 C35 0.020 -G57 plan-1 C4 0.020 -G57 plan-1 H10 0.020 -G57 plan-1 H8 0.020 -G57 plan-1 H9 0.020 -G57 plan-2 C10 0.020 -G57 plan-2 C13 0.020 -G57 plan-2 C4 0.020 -G57 plan-2 C5 0.020 -G57 plan-2 C6 0.020 -G57 plan-2 H23 0.020 -G57 plan-2 N11 0.020 -G57 plan-2 N12 0.020 -G57 plan-2 O1 0.020 -G57 plan-3 C20 0.020 -G57 plan-3 C34 0.020 -G57 plan-3 C41 0.020 -G57 plan-3 C42 0.020 -G57 plan-3 C43 0.020 -G57 plan-3 C44 0.020 -G57 plan-3 C45 0.020 -G57 plan-3 C49 0.020 -G57 plan-3 H4 0.020 -G57 plan-3 H5 0.020 -G57 plan-3 H6 0.020 -G57 plan-3 H7 0.020 -G57 plan-4 C49 0.020 -G57 plan-4 C50 0.020 -G57 plan-4 O51 0.020 -G57 plan-4 O52 0.020 -G57 plan-5 C2 0.020 -G57 plan-5 C3 0.020 -G57 plan-5 C4 0.020 -G57 plan-5 C8 0.020 -G57 plan-6 C2 0.020 -G57 plan-6 C3 0.020 -G57 plan-6 N7 0.020 -G57 plan-6 O1 0.020 -G57 plan-7 C2 0.020 -G57 plan-7 H18 0.020 -G57 plan-7 H19 0.020 -G57 plan-7 N7 0.020 +G57 plan-1 C16 0.020 +G57 plan-1 C17 0.020 +G57 plan-1 C18 0.020 +G57 plan-1 C19 0.020 +G57 plan-1 C20 0.020 +G57 plan-1 C21 0.020 +G57 plan-1 C34 0.020 +G57 plan-1 C35 0.020 +G57 plan-1 C4 0.020 +G57 plan-1 H10 0.020 +G57 plan-1 H8 0.020 +G57 plan-1 H9 0.020 +G57 plan-2 C10 0.020 +G57 plan-2 C13 0.020 +G57 plan-2 C4 0.020 +G57 plan-2 C5 0.020 +G57 plan-2 C6 0.020 +G57 plan-2 H23 0.020 +G57 plan-2 N11 0.020 +G57 plan-2 N12 0.020 +G57 plan-2 O1 0.020 +G57 plan-3 C20 0.020 +G57 plan-3 C34 0.020 +G57 plan-3 C41 0.020 +G57 plan-3 C42 0.020 +G57 plan-3 C43 0.020 +G57 plan-3 C44 0.020 +G57 plan-3 C45 0.020 +G57 plan-3 C49 0.020 +G57 plan-3 H4 0.020 +G57 plan-3 H5 0.020 +G57 plan-3 H6 0.020 +G57 plan-3 H7 0.020 +G57 plan-4 C49 0.020 +G57 plan-4 C50 0.020 +G57 plan-4 O51 0.020 +G57 plan-4 O52 0.020 +G57 plan-5 C2 0.020 +G57 plan-5 C3 0.020 +G57 plan-5 C4 0.020 +G57 plan-5 C8 0.020 +G57 plan-6 C2 0.020 +G57 plan-6 C3 0.020 +G57 plan-6 N7 0.020 +G57 plan-6 O1 0.020 +G57 plan-7 C2 0.020 +G57 plan-7 H18 0.020 +G57 plan-7 H19 0.020 +G57 plan-7 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +G57 ring-1 C20 YES +G57 ring-1 C19 YES +G57 ring-1 C18 YES +G57 ring-1 C17 YES +G57 ring-1 C21 YES +G57 ring-1 C16 YES +G57 ring-2 C4 NO +G57 ring-2 C3 NO +G57 ring-2 C2 NO +G57 ring-2 C5 NO +G57 ring-2 C6 NO +G57 ring-2 O1 NO +G57 ring-3 C5 YES +G57 ring-3 C10 YES +G57 ring-3 N11 YES +G57 ring-3 N12 YES +G57 ring-3 C6 YES +G57 ring-4 C42 YES +G57 ring-4 C41 YES +G57 ring-4 C43 YES +G57 ring-4 C44 YES +G57 ring-4 C45 YES +G57 ring-4 C34 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -G57 InChI InChI 1.03 InChI=1S/C26H23F3N4O3/c1-13(2)25(20(12-30)23(31)36-24-22(25)14(3)32-33-24)18-9-17(10-19(11-18)26(27,28)29)16-6-4-5-15(7-16)8-21(34)35/h4-7,9-11,13H,8,31H2,1-3H3,(H,32,33)(H,34,35)/t25-/m0/s1 -G57 InChIKey InChI 1.03 DBCDVNKPJCGLLK-VWLOTQADSA-N -G57 SMILES_CANONICAL CACTVS 3.385 CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3cccc(CC(O)=O)c3)C(=C(N)Oc4n[nH]c(C)c14)C#N -G57 SMILES CACTVS 3.385 CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3cccc(CC(O)=O)c3)C(=C(N)Oc4n[nH]c(C)c14)C#N -G57 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)C(F)(F)F)c4cccc(c4)CC(=O)O)C(C)C)C#N)N -G57 SMILES "OpenEye OEToolkits" 2.0.6 Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)C(F)(F)F)c4cccc(c4)CC(=O)O)C(C)C)C#N)N +G57 InChI InChI 1.03 "InChI=1S/C26H23F3N4O3/c1-13(2)25(20(12-30)23(31)36-24-22(25)14(3)32-33-24)18-9-17(10-19(11-18)26(27,28)29)16-6-4-5-15(7-16)8-21(34)35/h4-7,9-11,13H,8,31H2,1-3H3,(H,32,33)(H,34,35)/t25-/m0/s1" +G57 InChIKey InChI 1.03 DBCDVNKPJCGLLK-VWLOTQADSA-N +G57 SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3cccc(CC(O)=O)c3)C(=C(N)Oc4n[nH]c(C)c14)C#N" +G57 SMILES CACTVS 3.385 "CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3cccc(CC(O)=O)c3)C(=C(N)Oc4n[nH]c(C)c14)C#N" +G57 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)C(F)(F)F)c4cccc(c4)CC(=O)O)C(C)C)C#N)N" +G57 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)C(F)(F)F)c4cccc(c4)CC(=O)O)C(C)C)C#N)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -G57 acedrg 243 "dictionary generator" -G57 acedrg_database 11 "data source" -G57 rdkit 2017.03.2 "Chemoinformatics tool" -G57 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +G57 acedrg 326 "dictionary generator" +G57 acedrg_database 12 "data source" +G57 rdkit 2023.03.3 "Chemoinformatics tool" +G57 servalcat 0.4.120 'optimization tool' diff --git a/g/G5C.cif b/g/G5C.cif index c86716af4..eb21156be 100644 --- a/g/G5C.cif +++ b/g/G5C.cif @@ -7,126 +7,179 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -G5C G5C 2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile NON-POLYMER 47 28 . +G5C G5C "2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" NON-POLYMER 47 28 . data_comp_G5C loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -G5C C10 C CH3 0 0.365 35.421 4.572 -G5C C12 C CR6 0 -0.793 38.703 7.111 -G5C C14 C CH2 0 -0.638 41.206 7.365 -G5C C16 C CH2 0 -1.573 41.766 5.197 -G5C C19 C CR16 0 -1.121 38.359 8.416 -G5C C20 C CR16 0 -0.834 37.086 8.877 -G5C C22 C CR56 0 1.193 32.903 11.221 -G5C C24 C CR5 0 2.462 33.057 13.098 -G5C N26 N NSP 0 3.949 33.893 15.023 -G5C C27 C CR15 0 1.963 31.773 12.986 -G5C N13 N NR5 0 -1.085 40.012 6.638 -G5C C17 C CR5 0 -1.799 40.312 5.514 -G5C N21 N NRD6 0 0.552 33.206 10.079 -G5C C23 C CR56 0 1.982 33.810 11.973 -G5C C25 C CSP 0 3.299 33.523 14.150 -G5C C01 C CH3 0 2.582 37.525 11.952 -G5C C03 C CR6 0 2.079 35.131 11.459 -G5C C05 C CR6 0 0.712 34.489 9.668 -G5C C07 C CR6 0 -0.211 36.156 8.033 -G5C C08 C CR6 0 0.120 36.505 6.712 -G5C C11 C CR16 0 -0.172 37.790 6.264 -G5C C15 C CH2 0 -0.910 42.362 6.427 -G5C N02 N NH1 0 2.817 36.096 12.077 -G5C N04 N NRD6 0 1.447 35.426 10.306 -G5C N06 N NH1 0 0.087 34.860 8.517 -G5C N28 N NR5 0 1.200 31.693 11.852 -G5C O09 O O2 0 0.730 35.551 5.947 -G5C O18 O O 0 -2.489 39.526 4.894 -G5C H1 H H 0 0.791 36.126 4.059 -G5C H2 H H 0 -0.600 35.491 4.481 -G5C H3 H H 0 0.658 34.557 4.241 -G5C H4 H H 0 -1.137 41.303 8.192 -G5C H5 H H 0 0.307 41.140 7.573 -G5C H6 H H 0 -2.426 42.208 5.013 -G5C H7 H H 0 -0.997 41.857 4.412 -G5C H8 H H 0 -1.537 38.983 8.981 -G5C H9 H H 0 -1.050 36.839 9.762 -G5C H10 H H 0 2.108 31.057 13.578 -G5C H11 H H 0 1.913 37.701 11.273 -G5C H12 H H 0 3.410 37.965 11.705 -G5C H13 H H 0 2.274 37.877 12.802 -G5C H14 H H 0 0.045 38.038 5.385 -G5C H15 H H 0 -0.075 42.808 6.182 -G5C H16 H H 0 -1.501 43.016 6.851 -G5C H17 H H 0 3.489 35.841 12.581 -G5C H18 H H 0 -0.160 34.198 8.001 -G5C H19 H H 0 0.778 30.968 11.574 +G5C C10 C1 C CH3 0 -0.233 35.193 4.617 +G5C C12 C2 C CR6 0 -0.894 38.773 7.099 +G5C C14 C3 C CH2 0 -1.063 41.295 7.348 +G5C C16 C4 C CH2 0 -1.867 41.830 5.160 +G5C C19 C5 C CR16 0 -0.796 38.586 8.475 +G5C C20 C6 C CR16 0 -0.428 37.362 8.984 +G5C C22 C7 C CR56 0 1.282 32.849 11.177 +G5C C24 C8 C CR5 0 2.423 32.886 13.142 +G5C N26 N1 N NSP 0 3.749 33.613 15.213 +G5C C27 C9 C CR15 0 2.009 31.595 12.868 +G5C N13 N2 N NH0 0 -1.299 40.055 6.584 +G5C C17 C10 C CR5 0 -1.899 40.339 5.379 +G5C N21 N3 N N20 0 0.697 33.227 10.024 +G5C C23 C11 C CR56 0 1.963 33.715 12.064 +G5C C25 C12 C CSP 0 3.158 33.289 14.290 +G5C C01 C13 C CH3 0 2.736 37.428 12.134 +G5C C03 C14 C CR6 0 2.012 35.077 11.685 +G5C C05 C15 C CR6 0 0.771 34.547 9.775 +G5C C07 C16 C CR6 0 -0.140 36.292 8.127 +G5C C08 C17 C CR6 0 -0.283 36.442 6.739 +G5C C11 C18 C CR16 0 -0.668 37.690 6.249 +G5C C15 C19 C CH2 0 -1.046 42.389 6.303 +G5C N02 N4 N NH1 0 2.639 36.018 12.451 +G5C N04 N5 N N20 0 1.426 35.439 10.532 +G5C N06 N6 N NH1 0 0.219 34.997 8.603 +G5C N28 N7 N NH1 0 1.325 31.582 11.683 +G5C O09 O1 O O 0 -0.004 35.296 6.028 +G5C O18 O2 O O 0 -2.366 39.516 4.613 +G5C H1 H1 H H 0 -1.167 35.382 4.426 +G5C H2 H2 H H 0 -0.020 34.293 4.321 +G5C H3 H3 H H 0 0.330 35.830 4.148 +G5C H4 H4 H H 0 -1.781 41.439 8.000 +G5C H5 H5 H H 0 -0.207 41.257 7.824 +G5C H6 H6 H H 0 -2.775 42.196 5.170 +G5C H7 H7 H H 0 -1.453 42.039 4.298 +G5C H8 H8 H H 0 -0.960 39.291 9.068 +G5C H9 H9 H H 0 -0.345 37.246 9.915 +G5C H10 H10 H H 0 2.172 30.846 13.409 +G5C H11 H11 H H 0 2.494 37.587 11.212 +G5C H12 H12 H H 0 3.647 37.727 12.276 +G5C H13 H13 H H 0 2.144 37.930 12.714 +G5C H14 H14 H H 0 -0.729 37.813 5.317 +G5C H15 H15 H H 0 -1.448 43.208 6.650 +G5C H16 H16 H H 0 -0.134 42.581 6.014 +G5C H17 H17 H H 0 3.008 35.757 13.182 +G5C H18 H18 H H 0 0.045 34.360 8.022 +G5C H19 H19 H H 0 0.967 30.869 11.303 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +G5C C10 C(OC[6a])(H)3 +G5C C12 C[6a](C[6a]C[6a]H)2(N[5]C[5]2){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>} +G5C C14 C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(H)2{1|O<1>,2|C<3>,2|H<1>} +G5C C16 C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<3>,2|H<1>} +G5C C19 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +G5C C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|N<3>,1|O<2>} +G5C C22 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<2>,1|H<1>,1|N<2>,2|N<3>} +G5C C24 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN){1|H<1>,1|N<3>,2|N<2>} +G5C N26 N(CC[5a]) +G5C C27 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>} +G5C N13 N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O){2|C<3>,6|H<1>} +G5C C17 C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){2|C<3>,4|H<1>} +G5C N21 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){1|H<1>,3|C<3>} +G5C C23 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]N){1|C<3>,2|H<1>} +G5C C25 C(C[5a]C[5a,6a]C[5a])(N) +G5C C01 C(NC[6a]H)(H)3 +G5C C03 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NCH){1|C<2>,1|C<3>,1|N<2>,2|N<3>} +G5C C05 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(NC[6a]H){1|C<3>,2|N<3>} +G5C C07 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NC[6a]H){1|C<3>,2|H<1>} +G5C C08 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(OC){1|C<3>,1|H<1>,1|N<3>} +G5C C11 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +G5C C15 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,1|O<1>} +G5C N02 N(C[6a]C[5a,6a]N[6a])(CH3)(H) +G5C N04 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]N){2|C<3>} +G5C N06 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +G5C N28 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|C<2>,2|C<3>} +G5C O09 O(C[6a]C[6a]2)(CH3) +G5C O18 O(C[5]C[5]N[5]) +G5C H1 H(CHHO) +G5C H2 H(CHHO) +G5C H3 H(CHHO) +G5C H4 H(C[5]C[5]N[5]H) +G5C H5 H(C[5]C[5]N[5]H) +G5C H6 H(C[5]C[5]2H) +G5C H7 H(C[5]C[5]2H) +G5C H8 H(C[6a]C[6a]2) +G5C H9 H(C[6a]C[6a]2) +G5C H10 H(C[5a]C[5a]N[5a]) +G5C H11 H(CHHN) +G5C H12 H(CHHN) +G5C H13 H(CHHN) +G5C H14 H(C[6a]C[6a]2) +G5C H15 H(C[5]C[5]2H) +G5C H16 H(C[5]C[5]2H) +G5C H17 H(NC[6a]C) +G5C H18 H(NC[6a]2) +G5C H19 H(N[5a]C[5a,6a]C[5a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -G5C C17 O18 DOUBLE n 1.216 0.0100 1.216 0.0100 -G5C C10 O09 SINGLE n 1.424 0.0117 1.424 0.0117 -G5C C16 C17 SINGLE n 1.505 0.0100 1.505 0.0100 -G5C C16 C15 SINGLE n 1.518 0.0113 1.518 0.0113 -G5C N13 C17 SINGLE n 1.364 0.0121 1.364 0.0121 -G5C C08 O09 SINGLE n 1.363 0.0100 1.363 0.0100 -G5C C14 C15 SINGLE n 1.513 0.0100 1.513 0.0100 -G5C C08 C11 DOUBLE y 1.385 0.0101 1.385 0.0101 -G5C C12 C11 SINGLE y 1.387 0.0108 1.387 0.0108 -G5C C12 N13 SINGLE n 1.420 0.0100 1.420 0.0100 +G5C C17 O18 DOUBLE n 1.217 0.0100 1.217 0.0100 +G5C C10 O09 SINGLE n 1.424 0.0142 1.424 0.0142 +G5C C16 C17 SINGLE n 1.506 0.0100 1.506 0.0100 +G5C C16 C15 SINGLE n 1.518 0.0111 1.518 0.0111 +G5C N13 C17 SINGLE n 1.361 0.0120 1.361 0.0120 +G5C C08 O09 SINGLE n 1.361 0.0133 1.361 0.0133 +G5C C14 C15 SINGLE n 1.517 0.0100 1.517 0.0100 +G5C C08 C11 DOUBLE y 1.384 0.0100 1.384 0.0100 +G5C C12 C11 SINGLE y 1.388 0.0100 1.388 0.0100 +G5C C12 N13 SINGLE n 1.419 0.0100 1.419 0.0100 G5C C14 N13 SINGLE n 1.468 0.0100 1.468 0.0100 -G5C C07 C08 SINGLE y 1.399 0.0100 1.399 0.0100 -G5C C12 C19 DOUBLE y 1.387 0.0100 1.387 0.0100 -G5C C07 N06 SINGLE n 1.412 0.0100 1.412 0.0100 -G5C C20 C07 DOUBLE y 1.395 0.0130 1.395 0.0130 +G5C C07 C08 SINGLE y 1.401 0.0100 1.401 0.0100 +G5C C12 C19 DOUBLE y 1.387 0.0101 1.387 0.0101 +G5C C07 N06 SINGLE n 1.401 0.0178 1.401 0.0178 +G5C C20 C07 DOUBLE y 1.402 0.0130 1.402 0.0130 G5C C19 C20 SINGLE y 1.381 0.0100 1.381 0.0100 -G5C C05 N06 SINGLE n 1.353 0.0130 1.353 0.0130 -G5C N21 C05 DOUBLE y 1.340 0.0177 1.340 0.0177 -G5C C05 N04 SINGLE y 1.343 0.0119 1.343 0.0119 -G5C C22 N21 SINGLE y 1.341 0.0100 1.341 0.0100 -G5C C03 N04 DOUBLE y 1.343 0.0100 1.343 0.0100 +G5C C05 N06 SINGLE n 1.364 0.0100 1.364 0.0100 +G5C N21 C05 DOUBLE y 1.342 0.0166 1.342 0.0166 +G5C C05 N04 SINGLE y 1.338 0.0100 1.338 0.0100 +G5C C22 N21 SINGLE y 1.347 0.0100 1.347 0.0100 +G5C C03 N04 DOUBLE y 1.339 0.0118 1.339 0.0118 G5C C22 N28 SINGLE y 1.363 0.0100 1.363 0.0100 -G5C C22 C23 DOUBLE y 1.417 0.0153 1.417 0.0153 -G5C C23 C03 SINGLE y 1.415 0.0101 1.415 0.0101 -G5C C03 N02 SINGLE n 1.346 0.0181 1.346 0.0181 -G5C C27 N28 SINGLE y 1.364 0.0124 1.364 0.0124 -G5C C24 C23 SINGLE y 1.438 0.0100 1.438 0.0100 -G5C C01 N02 SINGLE n 1.448 0.0113 1.448 0.0113 -G5C C24 C27 DOUBLE y 1.379 0.0200 1.379 0.0200 -G5C C24 C25 SINGLE n 1.423 0.0100 1.423 0.0100 -G5C N26 C25 TRIPLE n 1.149 0.0200 1.149 0.0200 -G5C C10 H1 SINGLE n 1.089 0.0100 0.971 0.0157 -G5C C10 H2 SINGLE n 1.089 0.0100 0.971 0.0157 -G5C C10 H3 SINGLE n 1.089 0.0100 0.971 0.0157 -G5C C14 H4 SINGLE n 1.089 0.0100 0.970 0.0100 -G5C C14 H5 SINGLE n 1.089 0.0100 0.970 0.0100 -G5C C16 H6 SINGLE n 1.089 0.0100 0.978 0.0150 -G5C C16 H7 SINGLE n 1.089 0.0100 0.978 0.0150 -G5C C19 H8 SINGLE n 1.082 0.0130 0.939 0.0114 -G5C C20 H9 SINGLE n 1.082 0.0130 0.944 0.0193 -G5C C27 H10 SINGLE n 1.082 0.0130 0.941 0.0142 -G5C C01 H11 SINGLE n 1.089 0.0100 0.970 0.0159 -G5C C01 H12 SINGLE n 1.089 0.0100 0.970 0.0159 -G5C C01 H13 SINGLE n 1.089 0.0100 0.970 0.0159 -G5C C11 H14 SINGLE n 1.082 0.0130 0.939 0.0104 -G5C C15 H15 SINGLE n 1.089 0.0100 0.978 0.0200 -G5C C15 H16 SINGLE n 1.089 0.0100 0.978 0.0200 -G5C N02 H17 SINGLE n 1.016 0.0100 0.880 0.0200 -G5C N06 H18 SINGLE n 1.016 0.0100 0.874 0.0200 -G5C N28 H19 SINGLE n 1.016 0.0100 0.883 0.0200 +G5C C22 C23 DOUBLE y 1.419 0.0163 1.419 0.0163 +G5C C23 C03 SINGLE y 1.413 0.0100 1.413 0.0100 +G5C C03 N02 SINGLE n 1.342 0.0161 1.342 0.0161 +G5C C27 N28 SINGLE y 1.365 0.0124 1.365 0.0124 +G5C C24 C23 SINGLE y 1.436 0.0100 1.436 0.0100 +G5C C01 N02 SINGLE n 1.443 0.0100 1.443 0.0100 +G5C C24 C27 DOUBLE y 1.385 0.0142 1.385 0.0142 +G5C C24 C25 SINGLE n 1.421 0.0100 1.421 0.0100 +G5C N26 C25 TRIPLE n 1.143 0.0100 1.143 0.0100 +G5C C10 H1 SINGLE n 1.092 0.0100 0.971 0.0159 +G5C C10 H2 SINGLE n 1.092 0.0100 0.971 0.0159 +G5C C10 H3 SINGLE n 1.092 0.0100 0.971 0.0159 +G5C C14 H4 SINGLE n 1.092 0.0100 0.980 0.0117 +G5C C14 H5 SINGLE n 1.092 0.0100 0.980 0.0117 +G5C C16 H6 SINGLE n 1.092 0.0100 0.979 0.0112 +G5C C16 H7 SINGLE n 1.092 0.0100 0.979 0.0112 +G5C C19 H8 SINGLE n 1.085 0.0150 0.939 0.0198 +G5C C20 H9 SINGLE n 1.085 0.0150 0.945 0.0200 +G5C C27 H10 SINGLE n 1.085 0.0150 0.938 0.0112 +G5C C01 H11 SINGLE n 1.092 0.0100 0.969 0.0192 +G5C C01 H12 SINGLE n 1.092 0.0100 0.969 0.0192 +G5C C01 H13 SINGLE n 1.092 0.0100 0.969 0.0192 +G5C C11 H14 SINGLE n 1.085 0.0150 0.943 0.0100 +G5C C15 H15 SINGLE n 1.092 0.0100 0.976 0.0100 +G5C C15 H16 SINGLE n 1.092 0.0100 0.976 0.0100 +G5C N02 H17 SINGLE n 1.013 0.0120 0.860 0.0100 +G5C N06 H18 SINGLE n 1.013 0.0120 0.876 0.0200 +G5C N28 H19 SINGLE n 1.013 0.0120 0.884 0.0200 loop_ _chem_comp_angle.comp_id @@ -135,91 +188,91 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -G5C O09 C10 H1 109.428 1.50 -G5C O09 C10 H2 109.428 1.50 -G5C O09 C10 H3 109.428 1.50 -G5C H1 C10 H2 109.509 1.50 -G5C H1 C10 H3 109.509 1.50 -G5C H2 C10 H3 109.509 1.50 -G5C C11 C12 N13 118.977 1.67 -G5C C11 C12 C19 121.134 1.50 -G5C N13 C12 C19 119.889 1.78 -G5C C15 C14 N13 103.852 1.50 -G5C C15 C14 H4 111.096 1.50 -G5C C15 C14 H5 111.096 1.50 -G5C N13 C14 H4 110.330 1.50 -G5C N13 C14 H5 110.330 1.50 -G5C H4 C14 H5 109.052 1.50 -G5C C17 C16 C15 104.593 1.50 -G5C C17 C16 H6 110.394 1.50 -G5C C17 C16 H7 110.394 1.50 -G5C C15 C16 H6 110.945 1.50 -G5C C15 C16 H7 110.945 1.50 -G5C H6 C16 H7 108.838 1.50 -G5C C12 C19 C20 119.594 1.50 -G5C C12 C19 H8 120.252 1.50 -G5C C20 C19 H8 120.154 1.50 -G5C C07 C20 C19 119.921 1.50 -G5C C07 C20 H9 119.579 1.50 -G5C C19 C20 H9 120.500 1.50 -G5C N21 C22 N28 126.261 1.65 -G5C N21 C22 C23 125.125 1.50 -G5C N28 C22 C23 108.615 1.50 -G5C C23 C24 C27 108.132 1.50 -G5C C23 C24 C25 126.630 1.50 -G5C C27 C24 C25 125.238 2.24 -G5C N28 C27 C24 107.966 1.50 -G5C N28 C27 H10 124.699 1.50 -G5C C24 C27 H10 127.335 1.50 -G5C C17 N13 C12 124.698 2.09 -G5C C17 N13 C14 112.784 1.50 -G5C C12 N13 C14 122.517 1.90 -G5C O18 C17 C16 127.395 1.50 -G5C O18 C17 N13 125.033 1.50 -G5C C16 C17 N13 107.573 1.50 -G5C C05 N21 C22 113.981 1.50 -G5C C22 C23 C03 116.810 1.50 -G5C C22 C23 C24 106.871 1.50 -G5C C03 C23 C24 136.319 2.28 -G5C C24 C25 N26 178.257 1.50 -G5C N02 C01 H11 109.503 1.50 -G5C N02 C01 H12 109.503 1.50 -G5C N02 C01 H13 109.503 1.50 -G5C H11 C01 H12 109.396 1.50 -G5C H11 C01 H13 109.396 1.50 -G5C H12 C01 H13 109.396 1.50 -G5C N04 C03 C23 119.366 1.50 -G5C N04 C03 N02 118.629 1.50 -G5C C23 C03 N02 122.005 2.29 -G5C N06 C05 N21 117.072 2.85 -G5C N06 C05 N04 117.387 2.95 -G5C N21 C05 N04 125.541 1.50 -G5C C08 C07 N06 118.389 3.00 -G5C C08 C07 C20 120.442 1.59 -G5C N06 C07 C20 121.169 2.70 -G5C O09 C08 C11 123.606 3.00 -G5C O09 C08 C07 117.426 1.50 -G5C C11 C08 C07 118.968 1.50 -G5C C08 C11 C12 119.942 1.50 -G5C C08 C11 H14 119.744 1.50 -G5C C12 C11 H14 120.314 1.50 -G5C C16 C15 C14 104.849 1.56 -G5C C16 C15 H15 110.683 1.50 -G5C C16 C15 H16 110.683 1.50 -G5C C14 C15 H15 110.806 1.50 -G5C C14 C15 H16 110.806 1.50 -G5C H15 C15 H16 108.899 1.50 -G5C C03 N02 C01 123.032 1.50 -G5C C03 N02 H17 118.496 1.50 -G5C C01 N02 H17 118.472 1.66 -G5C C05 N04 C03 119.177 1.50 -G5C C07 N06 C05 128.841 2.10 -G5C C07 N06 H18 116.337 2.39 -G5C C05 N06 H18 114.822 1.60 -G5C C22 N28 C27 108.416 1.50 -G5C C22 N28 H19 125.914 1.50 -G5C C27 N28 H19 125.670 1.67 -G5C C10 O09 C08 117.777 1.50 +G5C O09 C10 H1 109.437 1.50 +G5C O09 C10 H2 109.437 1.50 +G5C O09 C10 H3 109.437 1.50 +G5C H1 C10 H2 109.501 1.55 +G5C H1 C10 H3 109.501 1.55 +G5C H2 C10 H3 109.501 1.55 +G5C C11 C12 N13 118.902 2.40 +G5C C11 C12 C19 121.520 1.50 +G5C N13 C12 C19 119.577 2.49 +G5C C15 C14 N13 103.703 1.50 +G5C C15 C14 H4 111.236 1.50 +G5C C15 C14 H5 111.236 1.50 +G5C N13 C14 H4 110.681 1.50 +G5C N13 C14 H5 110.681 1.50 +G5C H4 C14 H5 108.858 1.50 +G5C C17 C16 C15 104.579 1.50 +G5C C17 C16 H6 110.409 1.50 +G5C C17 C16 H7 110.409 1.50 +G5C C15 C16 H6 111.024 1.50 +G5C C15 C16 H7 111.024 1.50 +G5C H6 C16 H7 108.814 1.50 +G5C C12 C19 C20 119.609 1.50 +G5C C12 C19 H8 120.325 1.50 +G5C C20 C19 H8 120.066 1.50 +G5C C07 C20 C19 119.896 1.50 +G5C C07 C20 H9 119.569 1.50 +G5C C19 C20 H9 120.535 1.50 +G5C N21 C22 N28 126.330 2.85 +G5C N21 C22 C23 125.189 1.50 +G5C N28 C22 C23 108.481 1.50 +G5C C23 C24 C27 107.783 1.50 +G5C C23 C24 C25 126.035 2.00 +G5C C27 C24 C25 126.182 3.00 +G5C N28 C27 C24 108.020 3.00 +G5C N28 C27 H10 125.637 1.50 +G5C C24 C27 H10 126.343 3.00 +G5C C17 N13 C12 124.672 3.00 +G5C C17 N13 C14 113.504 1.50 +G5C C12 N13 C14 121.824 1.50 +G5C O18 C17 C16 127.724 1.50 +G5C O18 C17 N13 124.420 1.50 +G5C C16 C17 N13 107.856 1.50 +G5C C05 N21 C22 113.975 1.50 +G5C C22 C23 C03 116.832 1.50 +G5C C22 C23 C24 107.238 1.51 +G5C C03 C23 C24 135.930 3.00 +G5C C24 C25 N26 180.000 3.00 +G5C N02 C01 H11 109.457 1.50 +G5C N02 C01 H12 109.457 1.50 +G5C N02 C01 H13 109.457 1.50 +G5C H11 C01 H12 109.377 2.80 +G5C H11 C01 H13 109.377 2.80 +G5C H12 C01 H13 109.377 2.80 +G5C N04 C03 C23 119.396 1.50 +G5C N04 C03 N02 118.484 1.50 +G5C C23 C03 N02 122.120 1.50 +G5C N06 C05 N21 117.977 3.00 +G5C N06 C05 N04 116.565 3.00 +G5C N21 C05 N04 125.457 1.50 +G5C C08 C07 N06 118.219 3.00 +G5C C08 C07 C20 120.159 2.95 +G5C N06 C07 C20 121.622 3.00 +G5C O09 C08 C11 123.610 3.00 +G5C O09 C08 C07 117.478 1.50 +G5C C11 C08 C07 118.912 2.05 +G5C C08 C11 C12 119.904 1.50 +G5C C08 C11 H14 119.729 1.50 +G5C C12 C11 H14 120.367 1.50 +G5C C16 C15 C14 105.137 2.02 +G5C C16 C15 H15 110.703 1.50 +G5C C16 C15 H16 110.703 1.50 +G5C C14 C15 H15 110.813 1.50 +G5C C14 C15 H16 110.813 1.50 +G5C H15 C15 H16 108.871 1.50 +G5C C03 N02 C01 122.752 1.50 +G5C C03 N02 H17 118.629 1.50 +G5C C01 N02 H17 118.621 1.50 +G5C C05 N04 C03 119.150 1.50 +G5C C07 N06 C05 129.021 3.00 +G5C C07 N06 H18 116.064 3.00 +G5C C05 N06 H18 114.915 1.50 +G5C C22 N28 C27 108.473 1.50 +G5C C22 N28 H19 125.520 1.50 +G5C C27 N28 H19 126.012 1.50 +G5C C10 O09 C08 117.766 1.50 loop_ _chem_comp_tor.comp_id @@ -231,35 +284,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -G5C sp3_sp3_20 H1 C10 O09 C08 -60.000 10.0 3 -G5C sp2_sp2_4 O18 C17 N13 C12 0.000 5.0 2 -G5C const_sp2_sp2_4 N06 C05 N21 C22 180.000 5.0 2 -G5C const_11 N02 C03 C23 C22 180.000 10.0 2 -G5C sp2_sp3_13 C03 N02 C01 H11 0.000 10.0 6 -G5C sp2_sp2_21 N04 C03 N02 C01 0.000 5.0 2 -G5C const_sp2_sp2_8 N02 C03 N04 C05 180.000 5.0 2 -G5C const_sp2_sp2_6 N06 C05 N04 C03 180.000 5.0 2 -G5C sp2_sp2_15 N21 C05 N06 C07 180.000 5.0 2 -G5C const_24 N06 C07 C08 O09 0.000 10.0 2 -G5C sp2_sp2_11 C08 C07 N06 C05 180.000 5.0 2 -G5C const_19 O09 C08 C11 C12 180.000 10.0 2 -G5C sp2_sp2_5 C11 C08 O09 C10 180.000 5.0 2 -G5C sp2_sp2_8 C11 C12 N13 C17 0.000 5.0 2 -G5C const_14 C08 C11 C12 N13 180.000 10.0 2 -G5C const_49 C11 C12 C19 C20 0.000 10.0 2 -G5C sp2_sp3_7 C17 N13 C14 C15 0.000 10.0 6 -G5C sp3_sp3_1 N13 C14 C15 C16 60.000 10.0 3 -G5C sp2_sp3_4 O18 C17 C16 C15 180.000 10.0 6 -G5C sp3_sp3_10 C14 C15 C16 C17 -60.000 10.0 3 -G5C const_29 C12 C19 C20 C07 0.000 10.0 2 -G5C const_27 N06 C07 C20 C19 180.000 10.0 2 -G5C const_sp2_sp2_2 N28 C22 N21 C05 180.000 5.0 2 -G5C const_53 N21 C22 C23 C03 0.000 10.0 2 -G5C const_35 N21 C22 N28 C27 180.000 10.0 2 -G5C const_46 C22 C23 C24 C25 180.000 10.0 2 -G5C other_tor_1 N26 C25 C24 C23 90.000 10.0 1 -G5C const_43 C25 C24 C27 N28 180.000 10.0 2 -G5C const_37 C24 C27 N28 C22 0.000 10.0 2 +G5C sp2_sp3_1 H1 C10 O09 C08 -60.000 20.0 3 +G5C sp2_sp2_1 O18 C17 N13 C12 0.000 5.0 1 +G5C const_0 N06 C05 N21 C22 180.000 0.0 1 +G5C const_1 N02 C03 C23 C22 180.000 0.0 1 +G5C sp2_sp3_2 C03 N02 C01 H11 0.000 20.0 6 +G5C sp2_sp2_2 N04 C03 N02 C01 0.000 5.0 2 +G5C const_2 N02 C03 N04 C05 180.000 0.0 1 +G5C const_3 N06 C05 N04 C03 180.000 0.0 1 +G5C sp2_sp2_3 N21 C05 N06 C07 180.000 5.0 2 +G5C const_4 N06 C07 C08 O09 0.000 0.0 1 +G5C sp2_sp2_4 C08 C07 N06 C05 180.000 5.0 2 +G5C const_5 O09 C08 C11 C12 180.000 0.0 1 +G5C sp2_sp2_5 C11 C08 O09 C10 180.000 5.0 2 +G5C sp2_sp2_6 C11 C12 N13 C17 0.000 5.0 2 +G5C const_6 C08 C11 C12 N13 180.000 0.0 1 +G5C const_7 C11 C12 C19 C20 0.000 0.0 1 +G5C sp2_sp3_3 C17 N13 C14 C15 0.000 20.0 6 +G5C sp3_sp3_1 N13 C14 C15 C16 60.000 10.0 3 +G5C sp2_sp3_4 O18 C17 C16 C15 180.000 20.0 6 +G5C sp3_sp3_2 C14 C15 C16 C17 -60.000 10.0 3 +G5C const_8 C12 C19 C20 C07 0.000 0.0 1 +G5C const_9 N06 C07 C20 C19 180.000 0.0 1 +G5C const_10 N28 C22 N21 C05 180.000 0.0 1 +G5C const_11 N21 C22 C23 C03 0.000 0.0 1 +G5C const_12 N21 C22 N28 C27 180.000 0.0 1 +G5C const_13 C22 C23 C24 C25 180.000 0.0 1 +G5C const_14 C25 C24 C27 N28 180.000 0.0 1 +G5C const_15 C24 C27 N28 C22 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -271,43 +323,77 @@ G5C plan-1 C05 0.020 G5C plan-1 C22 0.020 G5C plan-1 C23 0.020 G5C plan-1 C24 0.020 -G5C plan-1 C25 0.020 -G5C plan-1 C27 0.020 -G5C plan-1 H10 0.020 -G5C plan-1 H19 0.020 G5C plan-1 N02 0.020 G5C plan-1 N04 0.020 G5C plan-1 N06 0.020 G5C plan-1 N21 0.020 G5C plan-1 N28 0.020 -G5C plan-2 C07 0.020 -G5C plan-2 C08 0.020 -G5C plan-2 C11 0.020 -G5C plan-2 C12 0.020 -G5C plan-2 C19 0.020 -G5C plan-2 C20 0.020 -G5C plan-2 H14 0.020 -G5C plan-2 H8 0.020 -G5C plan-2 H9 0.020 -G5C plan-2 N06 0.020 -G5C plan-2 N13 0.020 -G5C plan-2 O09 0.020 +G5C plan-2 C03 0.020 +G5C plan-2 C22 0.020 +G5C plan-2 C23 0.020 +G5C plan-2 C24 0.020 +G5C plan-2 C25 0.020 +G5C plan-2 C27 0.020 +G5C plan-2 H10 0.020 +G5C plan-2 H19 0.020 +G5C plan-2 N21 0.020 +G5C plan-2 N28 0.020 +G5C plan-3 C07 0.020 +G5C plan-3 C08 0.020 +G5C plan-3 C11 0.020 G5C plan-3 C12 0.020 -G5C plan-3 C14 0.020 -G5C plan-3 C17 0.020 +G5C plan-3 C19 0.020 +G5C plan-3 C20 0.020 +G5C plan-3 H14 0.020 +G5C plan-3 H8 0.020 +G5C plan-3 H9 0.020 +G5C plan-3 N06 0.020 G5C plan-3 N13 0.020 -G5C plan-4 C16 0.020 +G5C plan-3 O09 0.020 +G5C plan-4 C12 0.020 +G5C plan-4 C14 0.020 G5C plan-4 C17 0.020 G5C plan-4 N13 0.020 -G5C plan-4 O18 0.020 -G5C plan-5 C01 0.020 -G5C plan-5 C03 0.020 -G5C plan-5 H17 0.020 -G5C plan-5 N02 0.020 -G5C plan-6 C05 0.020 -G5C plan-6 C07 0.020 -G5C plan-6 H18 0.020 -G5C plan-6 N06 0.020 +G5C plan-5 C16 0.020 +G5C plan-5 C17 0.020 +G5C plan-5 N13 0.020 +G5C plan-5 O18 0.020 +G5C plan-6 C01 0.020 +G5C plan-6 C03 0.020 +G5C plan-6 H17 0.020 +G5C plan-6 N02 0.020 +G5C plan-7 C05 0.020 +G5C plan-7 C07 0.020 +G5C plan-7 H18 0.020 +G5C plan-7 N06 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +G5C ring-1 C14 NO +G5C ring-1 C16 NO +G5C ring-1 N13 NO +G5C ring-1 C17 NO +G5C ring-1 C15 NO +G5C ring-2 C22 YES +G5C ring-2 N21 YES +G5C ring-2 C23 YES +G5C ring-2 C03 YES +G5C ring-2 C05 YES +G5C ring-2 N04 YES +G5C ring-3 C22 YES +G5C ring-3 C24 YES +G5C ring-3 C27 YES +G5C ring-3 C23 YES +G5C ring-3 N28 YES +G5C ring-4 C12 YES +G5C ring-4 C19 YES +G5C ring-4 C20 YES +G5C ring-4 C07 YES +G5C ring-4 C08 YES +G5C ring-4 C11 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -315,19 +401,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -G5C InChI InChI 1.03 InChI=1S/C19H19N7O2/c1-21-17-16-11(9-20)10-22-18(16)25-19(24-17)23-13-6-5-12(8-14(13)28-2)26-7-3-4-15(26)27/h5-6,8,10H,3-4,7H2,1-2H3,(H3,21,22,23,24,25) -G5C InChIKey InChI 1.03 MOBTUTZGYGGLCO-UHFFFAOYSA-N -G5C SMILES_CANONICAL CACTVS 3.385 CNc1nc(Nc2ccc(cc2OC)N3CCCC3=O)nc4[nH]cc(C#N)c14 -G5C SMILES CACTVS 3.385 CNc1nc(Nc2ccc(cc2OC)N3CCCC3=O)nc4[nH]cc(C#N)c14 -G5C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CNc1c2c(c[nH]c2nc(n1)Nc3ccc(cc3OC)N4CCCC4=O)C#N -G5C SMILES "OpenEye OEToolkits" 2.0.7 CNc1c2c(c[nH]c2nc(n1)Nc3ccc(cc3OC)N4CCCC4=O)C#N +G5C InChI InChI 1.03 "InChI=1S/C19H19N7O2/c1-21-17-16-11(9-20)10-22-18(16)25-19(24-17)23-13-6-5-12(8-14(13)28-2)26-7-3-4-15(26)27/h5-6,8,10H,3-4,7H2,1-2H3,(H3,21,22,23,24,25)" +G5C InChIKey InChI 1.03 MOBTUTZGYGGLCO-UHFFFAOYSA-N +G5C SMILES_CANONICAL CACTVS 3.385 "CNc1nc(Nc2ccc(cc2OC)N3CCCC3=O)nc4[nH]cc(C#N)c14" +G5C SMILES CACTVS 3.385 "CNc1nc(Nc2ccc(cc2OC)N3CCCC3=O)nc4[nH]cc(C#N)c14" +G5C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNc1c2c(c[nH]c2nc(n1)Nc3ccc(cc3OC)N4CCCC4=O)C#N" +G5C SMILES "OpenEye OEToolkits" 2.0.7 "CNc1c2c(c[nH]c2nc(n1)Nc3ccc(cc3OC)N4CCCC4=O)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -G5C acedrg 243 "dictionary generator" -G5C acedrg_database 11 "data source" -G5C rdkit 2017.03.2 "Chemoinformatics tool" -G5C refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +G5C acedrg 326 "dictionary generator" +G5C acedrg_database 12 "data source" +G5C rdkit 2023.03.3 "Chemoinformatics tool" +G5C servalcat 0.4.120 'optimization tool' diff --git a/g/G5X.cif b/g/G5X.cif index 128828e38..7d2f5b759 100644 --- a/g/G5X.cif +++ b/g/G5X.cif @@ -7,130 +7,185 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -G5X G5X 1-(2-azanylpyrimidin-4-yl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indole-3-carboxamide NON-POLYMER 49 28 . +G5X G5X "1-(2-azanylpyrimidin-4-yl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indole-3-carboxamide" NON-POLYMER 49 28 . data_comp_G5X loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -G5X N12 N NH2 0 -39.448 9.024 -14.068 -G5X C15 C CR16 0 -33.510 11.457 -14.326 -G5X C17 C CSP 0 -31.108 11.117 -14.714 -G5X C21 C CH2 0 -29.475 8.272 -15.957 -G5X C22 C CH2 0 -28.442 7.457 -16.722 -G5X C24 C CH2 0 -27.903 9.450 -18.142 -G5X C26 C CR16 0 -31.896 12.804 -13.112 -G5X C28 C CR56 0 -34.244 13.147 -12.723 -G5X C2 C C 0 -35.678 14.683 -11.243 -G5X C4 C CR5 0 -35.507 13.635 -12.235 -G5X C5 C CR15 0 -36.483 12.930 -12.866 -G5X C7 C CR6 0 -36.671 11.126 -14.548 -G5X C8 C CR16 0 -36.389 10.915 -15.890 -G5X C9 C CR16 0 -37.194 10.025 -16.575 -G5X C11 C CR6 0 -38.434 9.648 -14.675 -G5X C14 C CR56 0 -34.529 12.136 -13.663 -G5X C16 C CR6 0 -32.186 11.797 -14.046 -G5X C18 C CSP 0 -30.240 10.533 -15.295 -G5X C19 C CT 0 -29.142 9.776 -15.942 -G5X C23 C CH2 0 -28.260 7.973 -18.139 -G5X C25 C CH2 0 -28.931 10.278 -17.383 -G5X C27 C CR16 0 -32.909 13.478 -12.453 -G5X N1 N NH2 0 -35.047 15.834 -11.466 -G5X N6 N NR5 0 -35.924 12.015 -13.736 -G5X N10 N NRD6 0 -38.216 9.386 -15.990 -G5X N13 N NRD6 0 -37.686 10.503 -13.939 -G5X O3 O O 0 -36.377 14.492 -10.243 -G5X O20 O OH1 0 -27.917 9.969 -15.218 -G5X H1 H H 0 -39.629 9.197 -13.226 -G5X H2 H H 0 -39.934 8.443 -14.512 -G5X H3 H H 0 -33.707 10.778 -14.957 -G5X H4 H H 0 -30.377 8.151 -16.377 -G5X H5 H H 0 -29.526 7.948 -15.010 -G5X H6 H H 0 -27.581 7.494 -16.249 -G5X H7 H H 0 -28.729 6.517 -16.754 -G5X H8 H H 0 -27.852 9.769 -19.071 -G5X H9 H H 0 -27.019 9.572 -17.732 -G5X H10 H H 0 -30.990 13.027 -12.928 -G5X H11 H H 0 -37.411 13.033 -12.742 -G5X H12 H H 0 -35.673 11.353 -16.320 -G5X H13 H H 0 -37.020 9.862 -17.488 -G5X H14 H H 0 -29.089 7.837 -18.645 -G5X H15 H H 0 -27.547 7.465 -18.582 -G5X H16 H H 0 -29.810 10.246 -17.862 -G5X H17 H H 0 -28.632 11.234 -17.345 -G5X H18 H H 0 -32.706 14.152 -11.827 -G5X H19 H H 0 -35.122 16.484 -10.871 -G5X H20 H H 0 -34.567 15.951 -12.201 -G5X H21 H H 0 -28.018 9.697 -14.420 +G5X N12 N1 N NH2 0 -39.651 9.198 -13.200 +G5X C15 C1 C CR16 0 -33.483 11.380 -14.312 +G5X C17 C2 C CSP 0 -31.104 11.127 -14.830 +G5X C21 C3 C CH2 0 -29.775 8.386 -16.545 +G5X C22 C4 C CH2 0 -28.785 7.545 -17.340 +G5X C24 C5 C CH2 0 -27.401 9.655 -17.797 +G5X C26 C6 C CR16 0 -31.914 13.075 -13.566 +G5X C28 C7 C CR56 0 -34.249 13.327 -13.062 +G5X C2 C8 C C 0 -35.859 15.059 -11.830 +G5X C4 C9 C CR5 0 -35.514 13.822 -12.571 +G5X C5 C10 C CR15 0 -36.462 12.948 -12.989 +G5X C7 C11 C CR6 0 -36.708 10.830 -14.202 +G5X C8 C12 C CR16 0 -36.381 10.148 -15.364 +G5X C9 C13 C CR16 0 -37.248 9.151 -15.765 +G5X C11 C14 C CR6 0 -38.562 9.513 -13.930 +G5X C14 C15 C CR56 0 -34.518 12.119 -13.743 +G5X C16 C16 C CR6 0 -32.183 11.866 -14.233 +G5X C18 C17 C CSP 0 -30.224 10.480 -15.327 +G5X C19 C18 C CT 0 -29.152 9.652 -15.926 +G5X C23 C19 C CH2 0 -28.033 8.377 -18.387 +G5X C25 C20 C CH2 0 -28.406 10.472 -16.995 +G5X C27 C21 C CR16 0 -32.930 13.794 -12.984 +G5X N1 N2 N NH2 0 -34.895 15.715 -11.182 +G5X N6 N3 N NH0 0 -35.908 11.874 -13.651 +G5X N10 N4 N N20 0 -38.341 8.814 -15.059 +G5X N13 N5 N N20 0 -37.774 10.500 -13.473 +G5X O3 O1 O O 0 -37.019 15.502 -11.888 +G5X O20 O2 O OH1 0 -28.219 9.290 -14.894 +G5X H1 H1 H H 0 -39.828 9.633 -12.458 +G5X H2 H2 H H 0 -40.190 8.557 -13.463 +G5X H3 H3 H H 0 -33.654 10.573 -14.757 +G5X H4 H4 H H 0 -30.152 7.838 -15.825 +G5X H5 H5 H H 0 -30.514 8.652 -17.133 +G5X H6 H6 H H 0 -28.142 7.143 -16.729 +G5X H7 H7 H H 0 -29.262 6.824 -17.787 +G5X H8 H8 H H 0 -27.049 10.201 -18.521 +G5X H9 H9 H H 0 -26.657 9.407 -17.221 +G5X H10 H10 H H 0 -31.029 13.394 -13.516 +G5X H11 H11 H H 0 -37.385 13.022 -12.804 +G5X H12 H12 H H 0 -35.657 10.379 -15.858 +G5X H13 H13 H H 0 -37.066 8.679 -16.563 +G5X H14 H14 H H 0 -27.325 7.825 -18.785 +G5X H15 H15 H H 0 -28.655 8.628 -19.105 +G5X H16 H16 H H 0 -29.063 10.864 -17.608 +G5X H17 H17 H H 0 -27.937 11.209 -16.552 +G5X H18 H18 H H 0 -32.739 14.605 -12.548 +G5X H19 H19 H H 0 -35.057 16.524 -10.894 +G5X H20 H20 H H 0 -34.150 15.330 -10.960 +G5X H21 H21 H H 0 -28.586 8.914 -14.226 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +G5X N12 N(C[6a]N[6a]2)(H)2 +G5X C15 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|H<1>,4|C<3>} +G5X C17 C(C[6a]C[6a]2)(CC[6]) +G5X C21 C[6](C[6]C[6]CO)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>} +G5X C22 C[6](C[6]C[6]HH)2(H)2{1|C<2>,1|C<4>,1|O<2>,2|H<1>} +G5X C24 C[6](C[6]C[6]HH)2(H)2{1|C<2>,1|C<4>,1|O<2>,2|H<1>} +G5X C26 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +G5X C28 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>} +G5X C2 C(C[5a]C[5a,6a]C[5a])(NHH)(O) +G5X C4 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO){1|H<1>,3|C<3>} +G5X C5 C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H){1|N<2>,3|C<3>} +G5X C7 C[6a](N[5a]C[5a,6a]C[5a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,1|N<3>,2|H<1>,3|C<3>} +G5X C8 C[6a](C[6a]N[5a]N[6a])(C[6a]N[6a]H)(H){3|C<3>} +G5X C9 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|N<2>,2|N<3>} +G5X C11 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|H<1>,1|N<3>} +G5X C14 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<2>,1|N<2>,2|H<1>,3|C<3>} +G5X C16 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC){1|C<3>,1|H<1>,1|N<3>} +G5X C18 C(C[6]C[6]2O)(CC[6a]) +G5X C19 C[6](C[6]C[6]HH)2(CC)(OH){1|C<4>,4|H<1>} +G5X C23 C[6](C[6]C[6]HH)2(H)2{1|C<4>,4|H<1>} +G5X C25 C[6](C[6]C[6]CO)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>} +G5X C27 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|C<2>,1|N<3>,3|C<3>} +G5X N1 N(CC[5a]O)(H)2 +G5X N6 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H){2|H<1>,5|C<3>} +G5X N10 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){1|C<3>,1|H<1>} +G5X N13 N[6a](C[6a]C[6a]N[5a])(C[6a]N[6a]N){1|H<1>,3|C<3>} +G5X O3 O(CC[5a]N) +G5X O20 O(C[6]C[6]2C)(H) +G5X H1 H(NC[6a]H) +G5X H2 H(NC[6a]H) +G5X H3 H(C[6a]C[5a,6a]C[6a]) +G5X H4 H(C[6]C[6]2H) +G5X H5 H(C[6]C[6]2H) +G5X H6 H(C[6]C[6]2H) +G5X H7 H(C[6]C[6]2H) +G5X H8 H(C[6]C[6]2H) +G5X H9 H(C[6]C[6]2H) +G5X H10 H(C[6a]C[6a]2) +G5X H11 H(C[5a]C[5a]N[5a]) +G5X H12 H(C[6a]C[6a]2) +G5X H13 H(C[6a]C[6a]N[6a]) +G5X H14 H(C[6]C[6]2H) +G5X H15 H(C[6]C[6]2H) +G5X H16 H(C[6]C[6]2H) +G5X H17 H(C[6]C[6]2H) +G5X H18 H(C[6a]C[5a,6a]C[6a]) +G5X H19 H(NCH) +G5X H20 H(NCH) +G5X H21 H(OC[6]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -G5X C24 C23 SINGLE n 1.516 0.0136 1.516 0.0136 -G5X C24 C25 SINGLE n 1.520 0.0100 1.520 0.0100 -G5X C22 C23 SINGLE n 1.516 0.0136 1.516 0.0136 -G5X C19 C25 SINGLE n 1.538 0.0100 1.538 0.0100 -G5X C21 C22 SINGLE n 1.520 0.0100 1.520 0.0100 -G5X C9 N10 SINGLE y 1.335 0.0100 1.335 0.0100 -G5X C8 C9 DOUBLE y 1.375 0.0149 1.375 0.0149 -G5X C21 C19 SINGLE n 1.538 0.0100 1.538 0.0100 +G5X C24 C23 SINGLE n 1.524 0.0200 1.524 0.0200 +G5X C24 C25 SINGLE n 1.517 0.0101 1.517 0.0101 +G5X C22 C23 SINGLE n 1.515 0.0198 1.515 0.0198 +G5X C19 C25 SINGLE n 1.532 0.0100 1.532 0.0100 +G5X C21 C22 SINGLE n 1.517 0.0101 1.517 0.0101 +G5X C9 N10 SINGLE y 1.346 0.0100 1.346 0.0100 +G5X C8 C9 DOUBLE y 1.381 0.0102 1.381 0.0102 +G5X C21 C19 SINGLE n 1.532 0.0100 1.532 0.0100 G5X C19 O20 SINGLE n 1.435 0.0100 1.435 0.0100 G5X C18 C19 SINGLE n 1.482 0.0100 1.482 0.0100 -G5X C11 N10 DOUBLE y 1.352 0.0100 1.352 0.0100 -G5X C7 C8 SINGLE y 1.384 0.0160 1.384 0.0160 -G5X C17 C18 TRIPLE n 1.196 0.0100 1.196 0.0100 -G5X N12 C11 SINGLE n 1.334 0.0100 1.334 0.0100 -G5X C11 N13 SINGLE y 1.348 0.0101 1.348 0.0101 -G5X C17 C16 SINGLE n 1.439 0.0120 1.439 0.0120 -G5X C7 N13 DOUBLE y 1.333 0.0118 1.333 0.0118 -G5X C7 N6 SINGLE n 1.415 0.0100 1.415 0.0100 -G5X C15 C16 DOUBLE y 1.392 0.0107 1.392 0.0107 +G5X C11 N10 DOUBLE y 1.345 0.0100 1.345 0.0100 +G5X C7 C8 SINGLE y 1.384 0.0100 1.384 0.0100 +G5X C17 C18 TRIPLE n 1.199 0.0114 1.199 0.0114 +G5X N12 C11 SINGLE n 1.346 0.0100 1.346 0.0100 +G5X C11 N13 SINGLE y 1.341 0.0100 1.341 0.0100 +G5X C17 C16 SINGLE n 1.438 0.0102 1.438 0.0102 +G5X C7 N13 DOUBLE y 1.331 0.0100 1.331 0.0100 +G5X C7 N6 SINGLE n 1.415 0.0100 1.415 0.0100 +G5X C15 C16 DOUBLE y 1.392 0.0100 1.392 0.0100 G5X C15 C14 SINGLE y 1.389 0.0100 1.389 0.0100 -G5X C26 C16 SINGLE y 1.399 0.0124 1.399 0.0124 -G5X C14 N6 SINGLE y 1.400 0.0100 1.400 0.0100 -G5X C5 N6 SINGLE y 1.377 0.0100 1.377 0.0100 -G5X C28 C14 DOUBLE y 1.409 0.0100 1.409 0.0100 -G5X C26 C27 DOUBLE y 1.378 0.0116 1.378 0.0116 -G5X C4 C5 DOUBLE y 1.358 0.0100 1.358 0.0100 +G5X C26 C16 SINGLE y 1.410 0.0100 1.410 0.0100 +G5X C14 N6 SINGLE y 1.396 0.0146 1.396 0.0146 +G5X C5 N6 SINGLE y 1.374 0.0100 1.374 0.0100 +G5X C28 C14 DOUBLE y 1.408 0.0100 1.408 0.0100 +G5X C26 C27 DOUBLE y 1.375 0.0100 1.375 0.0100 +G5X C4 C5 DOUBLE y 1.355 0.0100 1.355 0.0100 G5X C28 C27 SINGLE y 1.398 0.0100 1.398 0.0100 -G5X C28 C4 SINGLE y 1.441 0.0100 1.441 0.0100 -G5X C2 C4 SINGLE n 1.447 0.0200 1.447 0.0200 -G5X C2 N1 SINGLE n 1.329 0.0100 1.329 0.0100 -G5X C2 O3 DOUBLE n 1.235 0.0149 1.235 0.0149 -G5X N12 H1 SINGLE n 1.016 0.0100 0.877 0.0200 -G5X N12 H2 SINGLE n 1.016 0.0100 0.877 0.0200 -G5X C15 H3 SINGLE n 1.082 0.0130 0.949 0.0200 -G5X C21 H4 SINGLE n 1.089 0.0100 1.002 0.0200 -G5X C21 H5 SINGLE n 1.089 0.0100 1.002 0.0200 -G5X C22 H6 SINGLE n 1.089 0.0100 0.983 0.0100 -G5X C22 H7 SINGLE n 1.089 0.0100 0.983 0.0100 -G5X C24 H8 SINGLE n 1.089 0.0100 0.983 0.0100 -G5X C24 H9 SINGLE n 1.089 0.0100 0.983 0.0100 -G5X C26 H10 SINGLE n 1.082 0.0130 0.950 0.0200 -G5X C5 H11 SINGLE n 1.082 0.0130 0.942 0.0100 -G5X C8 H12 SINGLE n 1.082 0.0130 0.943 0.0168 -G5X C9 H13 SINGLE n 1.082 0.0130 0.944 0.0200 -G5X C23 H14 SINGLE n 1.089 0.0100 0.981 0.0138 -G5X C23 H15 SINGLE n 1.089 0.0100 0.981 0.0138 -G5X C25 H16 SINGLE n 1.089 0.0100 1.002 0.0200 -G5X C25 H17 SINGLE n 1.089 0.0100 1.002 0.0200 -G5X C27 H18 SINGLE n 1.082 0.0130 0.942 0.0182 -G5X N1 H19 SINGLE n 1.016 0.0100 0.884 0.0200 -G5X N1 H20 SINGLE n 1.016 0.0100 0.884 0.0200 -G5X O20 H21 SINGLE n 0.970 0.0120 0.848 0.0200 +G5X C28 C4 SINGLE y 1.441 0.0100 1.441 0.0100 +G5X C2 C4 SINGLE n 1.453 0.0200 1.453 0.0200 +G5X C2 N1 SINGLE n 1.332 0.0100 1.332 0.0100 +G5X C2 O3 DOUBLE n 1.241 0.0122 1.241 0.0122 +G5X N12 H1 SINGLE n 1.013 0.0120 0.877 0.0200 +G5X N12 H2 SINGLE n 1.013 0.0120 0.877 0.0200 +G5X C15 H3 SINGLE n 1.085 0.0150 0.942 0.0197 +G5X C21 H4 SINGLE n 1.092 0.0100 0.980 0.0175 +G5X C21 H5 SINGLE n 1.092 0.0100 0.980 0.0175 +G5X C22 H6 SINGLE n 1.092 0.0100 0.973 0.0140 +G5X C22 H7 SINGLE n 1.092 0.0100 0.973 0.0140 +G5X C24 H8 SINGLE n 1.092 0.0100 0.973 0.0140 +G5X C24 H9 SINGLE n 1.092 0.0100 0.973 0.0140 +G5X C26 H10 SINGLE n 1.085 0.0150 0.942 0.0184 +G5X C5 H11 SINGLE n 1.085 0.0150 0.945 0.0200 +G5X C8 H12 SINGLE n 1.085 0.0150 0.912 0.0200 +G5X C9 H13 SINGLE n 1.085 0.0150 0.945 0.0100 +G5X C23 H14 SINGLE n 1.092 0.0100 0.982 0.0143 +G5X C23 H15 SINGLE n 1.092 0.0100 0.982 0.0143 +G5X C25 H16 SINGLE n 1.092 0.0100 0.980 0.0175 +G5X C25 H17 SINGLE n 1.092 0.0100 0.980 0.0175 +G5X C27 H18 SINGLE n 1.085 0.0150 0.943 0.0168 +G5X N1 H19 SINGLE n 1.013 0.0120 0.874 0.0200 +G5X N1 H20 SINGLE n 1.013 0.0120 0.874 0.0200 +G5X O20 H21 SINGLE n 0.972 0.0180 0.846 0.0200 loop_ _chem_comp_angle.comp_id @@ -139,95 +194,95 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -G5X C11 N12 H1 119.826 1.50 -G5X C11 N12 H2 119.826 1.50 -G5X H1 N12 H2 120.348 1.96 -G5X C16 C15 C14 118.954 1.50 -G5X C16 C15 H3 120.287 1.50 -G5X C14 C15 H3 120.759 1.50 -G5X C18 C17 C16 177.856 1.50 -G5X C22 C21 C19 111.486 1.50 -G5X C22 C21 H4 109.231 1.50 -G5X C22 C21 H5 109.231 1.50 -G5X C19 C21 H4 108.060 1.50 -G5X C19 C21 H5 108.060 1.50 -G5X H4 C21 H5 107.751 1.50 -G5X C23 C22 C21 111.300 1.50 -G5X C23 C22 H6 109.386 1.50 -G5X C23 C22 H7 109.386 1.50 -G5X C21 C22 H6 109.417 1.50 -G5X C21 C22 H7 109.417 1.50 -G5X H6 C22 H7 108.036 1.50 -G5X C23 C24 C25 111.300 1.50 -G5X C23 C24 H8 109.386 1.50 -G5X C23 C24 H9 109.386 1.50 -G5X C25 C24 H8 109.417 1.50 -G5X C25 C24 H9 109.417 1.50 -G5X H8 C24 H9 108.036 1.50 -G5X C16 C26 C27 120.908 1.50 -G5X C16 C26 H10 119.607 1.50 -G5X C27 C26 H10 119.485 1.50 -G5X C14 C28 C27 118.947 1.50 -G5X C14 C28 C4 107.760 1.50 -G5X C27 C28 C4 133.294 1.50 -G5X C4 C2 N1 116.250 1.50 -G5X C4 C2 O3 121.045 1.76 -G5X N1 C2 O3 122.705 1.50 -G5X C5 C4 C28 107.417 1.50 -G5X C5 C4 C2 127.419 3.00 -G5X C28 C4 C2 125.164 1.58 -G5X N6 C5 C4 108.723 2.35 -G5X N6 C5 H11 124.521 1.79 -G5X C4 C5 H11 126.756 1.50 -G5X C8 C7 N13 122.736 1.50 -G5X C8 C7 N6 122.287 1.50 -G5X N13 C7 N6 114.977 1.50 -G5X C9 C8 C7 118.140 1.50 -G5X C9 C8 H12 120.630 1.50 -G5X C7 C8 H12 121.230 1.50 -G5X N10 C9 C8 122.181 1.50 -G5X N10 C9 H13 118.744 1.50 -G5X C8 C9 H13 119.074 1.50 -G5X N10 C11 N12 118.301 1.50 -G5X N10 C11 N13 123.685 1.50 -G5X N12 C11 N13 118.014 1.50 -G5X C15 C14 N6 130.473 1.50 -G5X C15 C14 C28 121.633 1.50 -G5X N6 C14 C28 107.894 1.50 -G5X C17 C16 C15 120.041 1.50 -G5X C17 C16 C26 119.518 1.50 -G5X C15 C16 C26 120.441 1.50 -G5X C19 C18 C17 176.950 1.93 -G5X C25 C19 C21 109.940 1.50 -G5X C25 C19 O20 108.450 1.98 -G5X C25 C19 C18 110.386 1.50 -G5X C21 C19 O20 108.450 1.98 -G5X C21 C19 C18 110.386 1.50 -G5X O20 C19 C18 110.081 1.50 -G5X C24 C23 C22 111.038 1.50 -G5X C24 C23 H14 109.386 1.50 -G5X C24 C23 H15 109.386 1.50 -G5X C22 C23 H14 109.386 1.50 -G5X C22 C23 H15 109.386 1.50 -G5X H14 C23 H15 108.036 1.50 -G5X C24 C25 C19 111.486 1.50 -G5X C24 C25 H16 109.231 1.50 -G5X C24 C25 H17 109.231 1.50 -G5X C19 C25 H16 108.060 1.50 -G5X C19 C25 H17 108.060 1.50 -G5X H16 C25 H17 107.751 1.50 -G5X C26 C27 C28 119.118 1.50 -G5X C26 C27 H18 120.655 1.50 -G5X C28 C27 H18 120.227 1.50 -G5X C2 N1 H19 119.305 2.54 -G5X C2 N1 H20 119.305 2.54 -G5X H19 N1 H20 121.391 3.00 -G5X C7 N6 C14 127.142 1.89 -G5X C7 N6 C5 124.652 1.50 -G5X C14 N6 C5 108.206 1.50 -G5X C9 N10 C11 115.533 1.50 -G5X C11 N13 C7 117.725 1.50 -G5X C19 O20 H21 108.409 2.31 +G5X C11 N12 H1 119.879 3.00 +G5X C11 N12 H2 119.879 3.00 +G5X H1 N12 H2 120.242 3.00 +G5X C16 C15 C14 118.444 1.50 +G5X C16 C15 H3 120.722 1.50 +G5X C14 C15 H3 120.834 1.50 +G5X C18 C17 C16 180.000 3.00 +G5X C22 C21 C19 111.934 1.50 +G5X C22 C21 H4 109.170 1.50 +G5X C22 C21 H5 109.170 1.50 +G5X C19 C21 H4 108.828 1.50 +G5X C19 C21 H5 108.828 1.50 +G5X H4 C21 H5 107.787 1.50 +G5X C23 C22 C21 111.235 1.50 +G5X C23 C22 H6 109.360 1.50 +G5X C23 C22 H7 109.360 1.50 +G5X C21 C22 H6 109.422 1.50 +G5X C21 C22 H7 109.422 1.50 +G5X H6 C22 H7 108.037 1.50 +G5X C23 C24 C25 111.235 1.50 +G5X C23 C24 H8 109.360 1.50 +G5X C23 C24 H9 109.360 1.50 +G5X C25 C24 H8 109.422 1.50 +G5X C25 C24 H9 109.422 1.50 +G5X H8 C24 H9 108.037 1.50 +G5X C16 C26 C27 120.950 1.50 +G5X C16 C26 H10 119.578 1.50 +G5X C27 C26 H10 119.472 1.50 +G5X C14 C28 C27 119.355 1.50 +G5X C14 C28 C4 107.214 1.50 +G5X C27 C28 C4 133.431 1.50 +G5X C4 C2 N1 116.700 1.50 +G5X C4 C2 O3 120.524 2.13 +G5X N1 C2 O3 122.776 1.50 +G5X C5 C4 C28 107.134 1.50 +G5X C5 C4 C2 128.847 3.00 +G5X C28 C4 C2 124.019 3.00 +G5X N6 C5 C4 109.845 1.50 +G5X N6 C5 H11 124.438 2.62 +G5X C4 C5 H11 125.717 1.50 +G5X C8 C7 N13 123.355 1.50 +G5X C8 C7 N6 121.503 1.50 +G5X N13 C7 N6 115.141 1.50 +G5X C9 C8 C7 116.925 1.50 +G5X C9 C8 H12 122.190 1.50 +G5X C7 C8 H12 120.885 1.50 +G5X N10 C9 C8 122.697 1.50 +G5X N10 C9 H13 118.288 1.50 +G5X C8 C9 H13 119.014 1.78 +G5X N10 C11 N12 117.970 1.50 +G5X N10 C11 N13 124.315 2.05 +G5X N12 C11 N13 117.715 1.84 +G5X C15 C14 N6 131.026 1.50 +G5X C15 C14 C28 121.265 1.50 +G5X N6 C14 C28 107.709 1.50 +G5X C17 C16 C15 120.115 1.50 +G5X C17 C16 C26 119.047 1.95 +G5X C15 C16 C26 120.839 1.50 +G5X C19 C18 C17 180.000 3.00 +G5X C25 C19 C21 109.820 1.50 +G5X C25 C19 O20 108.556 3.00 +G5X C25 C19 C18 110.216 1.50 +G5X C21 C19 O20 108.556 3.00 +G5X C21 C19 C18 110.216 1.50 +G5X O20 C19 C18 109.852 1.94 +G5X C24 C23 C22 111.147 2.99 +G5X C24 C23 H14 109.360 1.50 +G5X C24 C23 H15 109.360 1.50 +G5X C22 C23 H14 109.360 1.50 +G5X C22 C23 H15 109.360 1.50 +G5X H14 C23 H15 108.037 1.50 +G5X C24 C25 C19 111.934 1.50 +G5X C24 C25 H16 109.170 1.50 +G5X C24 C25 H17 109.170 1.50 +G5X C19 C25 H16 108.828 1.50 +G5X C19 C25 H17 108.828 1.50 +G5X H16 C25 H17 107.787 1.50 +G5X C26 C27 C28 119.147 1.50 +G5X C26 C27 H18 120.505 1.50 +G5X C28 C27 H18 120.348 1.50 +G5X C2 N1 H19 119.671 3.00 +G5X C2 N1 H20 119.671 3.00 +G5X H19 N1 H20 120.658 3.00 +G5X C7 N6 C14 126.979 2.30 +G5X C7 N6 C5 124.922 1.57 +G5X C14 N6 C5 108.099 1.50 +G5X C9 N10 C11 116.063 1.50 +G5X C11 N13 C7 116.644 1.50 +G5X C19 O20 H21 110.786 3.00 loop_ _chem_comp_tor.comp_id @@ -239,35 +294,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -G5X sp2_sp2_1 N10 C11 N12 H1 180.000 5.0 2 -G5X const_40 C4 C5 N6 C7 180.000 10.0 2 -G5X const_sp2_sp2_1 N13 C7 C8 C9 0.000 5.0 2 -G5X sp2_sp2_5 C8 C7 N6 C14 180.000 5.0 2 -G5X const_47 C8 C7 N13 C11 0.000 10.0 2 -G5X const_sp2_sp2_5 C7 C8 C9 N10 0.000 5.0 2 -G5X const_sp2_sp2_9 C8 C9 N10 C11 0.000 5.0 2 -G5X const_12 N12 C11 N10 C9 180.000 10.0 2 -G5X const_14 N12 C11 N13 C7 180.000 10.0 2 -G5X const_38 C15 C14 N6 C7 0.000 10.0 2 -G5X sp3_sp3_43 O20 C19 C25 C24 180.000 10.0 3 -G5X sp3_sp3_56 C18 C19 O20 H21 60.000 10.0 3 -G5X const_51 N6 C14 C15 C16 180.000 10.0 2 -G5X const_16 C14 C15 C16 C17 180.000 10.0 2 -G5X other_tor_2 C18 C17 C16 C15 90.000 10.0 1 -G5X other_tor_1 C16 C17 C18 C19 180.000 10.0 1 -G5X sp3_sp3_49 O20 C19 C21 C22 60.000 10.0 3 -G5X sp3_sp3_1 C19 C21 C22 C23 60.000 10.0 3 -G5X sp3_sp3_10 C21 C22 C23 C24 -60.000 10.0 3 -G5X sp3_sp3_19 C22 C23 C24 C25 60.000 10.0 3 -G5X sp3_sp3_28 C23 C24 C25 C19 -60.000 10.0 3 -G5X const_21 C17 C16 C26 C27 180.000 10.0 2 -G5X const_23 C16 C26 C27 C28 0.000 10.0 2 -G5X const_31 C15 C14 C28 C27 0.000 10.0 2 -G5X const_27 C26 C27 C28 C14 0.000 10.0 2 -G5X const_54 C14 C28 C4 C2 180.000 10.0 2 -G5X sp2_sp2_15 O3 C2 N1 H19 0.000 5.0 2 -G5X sp2_sp2_9 N1 C2 C4 C5 180.000 5.0 2 -G5X const_45 C2 C4 C5 N6 180.000 10.0 2 +G5X sp2_sp2_1 N10 C11 N12 H1 180.000 5.0 2 +G5X const_0 C4 C5 N6 C7 180.000 0.0 1 +G5X const_1 N13 C7 C8 C9 0.000 0.0 1 +G5X sp2_sp2_2 C8 C7 N6 C14 180.000 5.0 2 +G5X const_2 C8 C7 N13 C11 0.000 0.0 1 +G5X const_3 C7 C8 C9 N10 0.000 0.0 1 +G5X const_4 C8 C9 N10 C11 0.000 0.0 1 +G5X const_5 N12 C11 N10 C9 180.000 0.0 1 +G5X const_6 N12 C11 N13 C7 180.000 0.0 1 +G5X const_7 C15 C14 N6 C7 0.000 0.0 1 +G5X sp3_sp3_1 O20 C19 C25 C24 180.000 10.0 3 +G5X sp3_sp3_2 C18 C19 O20 H21 60.000 10.0 3 +G5X const_8 N6 C14 C15 C16 180.000 0.0 1 +G5X const_9 C14 C15 C16 C17 180.000 0.0 1 +G5X sp3_sp3_3 O20 C19 C21 C22 60.000 10.0 3 +G5X sp3_sp3_4 C19 C21 C22 C23 60.000 10.0 3 +G5X sp3_sp3_5 C21 C22 C23 C24 -60.000 10.0 3 +G5X sp3_sp3_6 C22 C23 C24 C25 60.000 10.0 3 +G5X sp3_sp3_7 C23 C24 C25 C19 -60.000 10.0 3 +G5X const_10 C17 C16 C26 C27 180.000 0.0 1 +G5X const_11 C16 C26 C27 C28 0.000 0.0 1 +G5X const_12 C15 C14 C28 C27 0.000 0.0 1 +G5X const_13 C26 C27 C28 C14 0.000 0.0 1 +G5X const_14 C14 C28 C4 C2 180.000 0.0 1 +G5X sp2_sp2_3 O3 C2 N1 H19 0.000 5.0 2 +G5X sp2_sp2_4 N1 C2 C4 C5 180.000 5.0 2 +G5X const_15 C2 C4 C5 N6 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -286,42 +339,77 @@ _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd G5X plan-1 C14 0.020 G5X plan-1 C15 0.020 -G5X plan-1 C16 0.020 -G5X plan-1 C17 0.020 -G5X plan-1 C2 0.020 -G5X plan-1 C26 0.020 +G5X plan-1 C2 0.020 G5X plan-1 C27 0.020 G5X plan-1 C28 0.020 -G5X plan-1 C4 0.020 -G5X plan-1 C5 0.020 -G5X plan-1 C7 0.020 -G5X plan-1 H10 0.020 +G5X plan-1 C4 0.020 +G5X plan-1 C5 0.020 +G5X plan-1 C7 0.020 G5X plan-1 H11 0.020 -G5X plan-1 H18 0.020 -G5X plan-1 H3 0.020 -G5X plan-1 N6 0.020 +G5X plan-1 N6 0.020 G5X plan-2 C11 0.020 -G5X plan-2 C7 0.020 -G5X plan-2 C8 0.020 -G5X plan-2 C9 0.020 +G5X plan-2 C7 0.020 +G5X plan-2 C8 0.020 +G5X plan-2 C9 0.020 G5X plan-2 H12 0.020 G5X plan-2 H13 0.020 G5X plan-2 N10 0.020 G5X plan-2 N12 0.020 G5X plan-2 N13 0.020 -G5X plan-2 N6 0.020 -G5X plan-3 C11 0.020 -G5X plan-3 H1 0.020 -G5X plan-3 H2 0.020 -G5X plan-3 N12 0.020 -G5X plan-4 C2 0.020 -G5X plan-4 C4 0.020 -G5X plan-4 N1 0.020 -G5X plan-4 O3 0.020 -G5X plan-5 C2 0.020 -G5X plan-5 H19 0.020 -G5X plan-5 H20 0.020 -G5X plan-5 N1 0.020 +G5X plan-2 N6 0.020 +G5X plan-3 C14 0.020 +G5X plan-3 C15 0.020 +G5X plan-3 C16 0.020 +G5X plan-3 C17 0.020 +G5X plan-3 C26 0.020 +G5X plan-3 C27 0.020 +G5X plan-3 C28 0.020 +G5X plan-3 C4 0.020 +G5X plan-3 H10 0.020 +G5X plan-3 H18 0.020 +G5X plan-3 H3 0.020 +G5X plan-3 N6 0.020 +G5X plan-4 C11 0.020 +G5X plan-4 H1 0.020 +G5X plan-4 H2 0.020 +G5X plan-4 N12 0.020 +G5X plan-5 C2 0.020 +G5X plan-5 C4 0.020 +G5X plan-5 N1 0.020 +G5X plan-5 O3 0.020 +G5X plan-6 C2 0.020 +G5X plan-6 H19 0.020 +G5X plan-6 H20 0.020 +G5X plan-6 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +G5X ring-1 C28 YES +G5X ring-1 C4 YES +G5X ring-1 C5 YES +G5X ring-1 C14 YES +G5X ring-1 N6 YES +G5X ring-2 C7 YES +G5X ring-2 C8 YES +G5X ring-2 C9 YES +G5X ring-2 C11 YES +G5X ring-2 N10 YES +G5X ring-2 N13 YES +G5X ring-3 C15 YES +G5X ring-3 C26 YES +G5X ring-3 C28 YES +G5X ring-3 C14 YES +G5X ring-3 C16 YES +G5X ring-3 C27 YES +G5X ring-4 C21 NO +G5X ring-4 C22 NO +G5X ring-4 C24 NO +G5X ring-4 C19 NO +G5X ring-4 C23 NO +G5X ring-4 C25 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -329,19 +417,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -G5X InChI InChI 1.03 InChI=1S/C21H21N5O2/c22-19(27)16-13-26(18-7-11-24-20(23)25-18)17-12-14(4-5-15(16)17)6-10-21(28)8-2-1-3-9-21/h4-5,7,11-13,28H,1-3,8-9H2,(H2,22,27)(H2,23,24,25) -G5X InChIKey InChI 1.03 SXXLXIJRUAJXGS-UHFFFAOYSA-N -G5X SMILES_CANONICAL CACTVS 3.385 NC(=O)c1cn(c2ccnc(N)n2)c3cc(ccc13)C#CC4(O)CCCCC4 -G5X SMILES CACTVS 3.385 NC(=O)c1cn(c2ccnc(N)n2)c3cc(ccc13)C#CC4(O)CCCCC4 -G5X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc2c(cc1C#CC3(CCCCC3)O)n(cc2C(=O)N)c4ccnc(n4)N -G5X SMILES "OpenEye OEToolkits" 2.0.7 c1cc2c(cc1C#CC3(CCCCC3)O)n(cc2C(=O)N)c4ccnc(n4)N +G5X InChI InChI 1.03 "InChI=1S/C21H21N5O2/c22-19(27)16-13-26(18-7-11-24-20(23)25-18)17-12-14(4-5-15(16)17)6-10-21(28)8-2-1-3-9-21/h4-5,7,11-13,28H,1-3,8-9H2,(H2,22,27)(H2,23,24,25)" +G5X InChIKey InChI 1.03 SXXLXIJRUAJXGS-UHFFFAOYSA-N +G5X SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1cn(c2ccnc(N)n2)c3cc(ccc13)C#CC4(O)CCCCC4" +G5X SMILES CACTVS 3.385 "NC(=O)c1cn(c2ccnc(N)n2)c3cc(ccc13)C#CC4(O)CCCCC4" +G5X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C#CC3(CCCCC3)O)n(cc2C(=O)N)c4ccnc(n4)N" +G5X SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C#CC3(CCCCC3)O)n(cc2C(=O)N)c4ccnc(n4)N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -G5X acedrg 243 "dictionary generator" -G5X acedrg_database 11 "data source" -G5X rdkit 2017.03.2 "Chemoinformatics tool" -G5X refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +G5X acedrg 326 "dictionary generator" +G5X acedrg_database 12 "data source" +G5X rdkit 2023.03.3 "Chemoinformatics tool" +G5X servalcat 0.4.120 'optimization tool' diff --git a/g/G6F.cif b/g/G6F.cif index b6ad0d39a..847b122b8 100644 --- a/g/G6F.cif +++ b/g/G6F.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,148 +7,213 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -G6F G6F "3-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]phenyl]propanoic acid" NON-POLYMER 58 34 . -# +G6F G6F "3-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]phenyl]propanoic acid" NON-POLYMER 58 34 . + data_comp_G6F -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -G6F O58 O OC -1 -38.323 47.769 94.151 -G6F C48 C C 0 -39.226 46.913 94.233 -G6F O55 O O 0 -40.220 46.883 93.482 -G6F C47 C CH2 0 -39.106 45.846 95.309 -G6F C46 C CH2 0 -38.458 44.555 94.833 -G6F C42 C CR6 0 -37.002 44.711 94.465 -G6F C41 C CR16 0 -36.035 44.847 95.450 -G6F C43 C CR16 0 -36.593 44.729 93.137 -G6F C44 C CR16 0 -35.256 44.877 92.805 -G6F C45 C CR16 0 -34.306 45.012 93.805 -G6F C34 C CR6 0 -34.675 44.995 95.151 -G6F C20 C CR6 0 -33.662 45.147 96.230 -G6F C19 C CR16 0 -33.888 46.009 97.299 -G6F C18 C CR6 0 -32.932 46.134 98.277 -G6F F35 F F 0 -33.163 46.977 99.320 -G6F C17 C CR16 0 -31.752 45.439 98.239 -G6F C21 C CR16 0 -32.461 44.433 96.181 -G6F C16 C CR6 0 -31.482 44.577 97.172 -G6F C4 C CT 0 -30.159 43.755 97.078 -G6F C14 C CH1 0 -28.978 44.315 97.954 -G6F C36 C CH3 0 -27.741 43.417 98.058 -G6F C15 C CH3 0 -28.503 45.715 97.567 -G6F C3 C CR6 0 -30.461 42.350 97.637 -G6F C8 C CSP 0 -31.140 42.244 98.875 -G6F N9 N NSP 0 -31.646 42.160 99.903 -G6F C2 C CR6 0 -30.073 41.163 96.985 -G6F N7 N NH2 0 -30.280 39.896 97.372 -G6F C5 C CR56 0 -29.685 43.623 95.652 -G6F C10 C CR5 0 -29.505 44.507 94.608 -G6F C13 C CH3 0 -29.701 45.980 94.525 -G6F N11 N NR5 0 -29.074 43.769 93.568 -G6F N12 N NRD5 0 -28.975 42.447 93.884 -G6F C6 C CR56 0 -29.352 42.366 95.144 -G6F O1 O O2 0 -29.381 41.170 95.806 -G6F H2 H H 0 -39.999 45.648 95.645 -G6F H3 H H 0 -38.584 46.211 96.047 -G6F H4 H H 0 -38.949 44.222 94.052 -G6F H5 H H 0 -38.534 43.882 95.543 -G6F H6 H H 0 -36.307 44.837 96.354 -G6F H7 H H 0 -37.236 44.638 92.452 -G6F H8 H H 0 -34.991 44.886 91.898 -G6F H9 H H 0 -33.396 45.112 93.573 -G6F H10 H H 0 -34.690 46.499 97.355 -G6F H11 H H 0 -31.126 45.554 98.922 -G6F H12 H H 0 -32.308 43.853 95.455 -G6F H13 H H 0 -29.299 44.394 98.880 -G6F H14 H H 0 -27.505 43.062 97.186 -G6F H15 H H 0 -27.919 42.680 98.668 -G6F H16 H H 0 -26.991 43.934 98.402 -G6F H17 H H 0 -29.261 46.285 97.356 -G6F H18 H H 0 -27.920 45.658 96.790 -G6F H19 H H 0 -28.008 46.105 98.308 -G6F H20 H H 0 -30.710 39.727 98.106 -G6F H21 H H 0 -29.983 39.237 96.890 -G6F H22 H H 0 -30.397 46.252 95.139 -G6F H23 H H 0 -29.958 46.220 93.623 -G6F H24 H H 0 -28.876 46.430 94.754 -G6F H25 H H 0 -28.871 44.089 92.756 +G6F O58 O1 O OC -1 8.249 -1.258 -3.254 +G6F C48 C1 C C 0 7.142 -0.683 -3.203 +G6F O55 O2 O O 0 6.985 0.512 -2.874 +G6F C47 C2 C CH2 0 5.904 -1.490 -3.563 +G6F C46 C3 C CH2 0 5.343 -2.261 -2.373 +G6F C42 C4 C CR6 0 4.522 -1.414 -1.423 +G6F C41 C5 C CR16 0 3.149 -1.241 -1.625 +G6F C43 C6 C CR16 0 5.108 -0.789 -0.325 +G6F C44 C7 C CR16 0 4.350 -0.018 0.529 +G6F C45 C8 C CR16 0 2.992 0.136 0.312 +G6F C34 C9 C CR6 0 2.347 -0.446 -0.788 +G6F C20 C10 C CR6 0 0.851 -0.289 -1.026 +G6F C19 C11 C CR16 0 0.300 -0.443 -2.299 +G6F C18 C12 C CR6 0 -1.051 -0.271 -2.480 +G6F F35 F1 F F 0 -1.569 -0.451 -3.725 +G6F C17 C13 C CR16 0 -1.899 0.073 -1.462 +G6F C21 C14 C CR16 0 -0.025 0.094 0.003 +G6F C16 C15 C CR6 0 -1.400 0.289 -0.177 +G6F C4 C16 C CT 0 -2.422 0.669 0.942 +G6F C14 C17 C CH1 0 -1.888 1.140 2.372 +G6F C36 C18 C CH3 0 -2.942 1.293 3.507 +G6F C15 C19 C CH3 0 -0.989 2.406 2.407 +G6F C3 C20 C CR6 0 -3.386 1.771 0.395 +G6F C8 C21 C CSP 0 -2.840 2.965 -0.148 +G6F N9 N1 N NSP 0 -2.400 3.926 -0.585 +G6F C2 C22 C CR6 0 -4.746 1.627 0.388 +G6F N7 N2 N NH2 0 -5.673 2.541 0.069 +G6F C5 C23 C CR56 0 -3.204 -0.605 1.179 +G6F C10 C24 C CR5 0 -2.907 -1.902 1.557 +G6F C13 C25 C CH3 0 -1.635 -2.593 1.898 +G6F N11 N3 N NH1 0 -4.081 -2.562 1.595 +G6F N12 N4 N N20 0 -5.152 -1.792 1.263 +G6F C6 C26 C CR56 0 -4.595 -0.620 1.015 +G6F O1 O3 O O 0 -5.379 0.439 0.651 +G6F H2 H2 H H 0 5.225 -0.888 -3.899 +G6F H3 H3 H H 0 6.131 -2.113 -4.266 +G6F H4 H4 H H 0 4.785 -2.997 -2.708 +G6F H5 H5 H H 0 6.088 -2.669 -1.877 +G6F H6 H6 H H 0 2.760 -1.666 -2.368 +G6F H7 H7 H H 0 6.033 -0.893 -0.168 +G6F H8 H8 H H 0 4.758 0.402 1.270 +G6F H9 H9 H H 0 2.504 0.679 0.906 +G6F H10 H10 H H 0 0.838 -0.685 -3.034 +G6F H11 H11 H H 0 -2.815 0.183 -1.634 +G6F H12 H12 H H 0 0.330 0.208 0.874 +G6F H13 H13 H H 0 -1.292 0.419 2.703 +G6F H14 H14 H H 0 -3.447 0.470 3.607 +G6F H15 H15 H H 0 -3.555 2.017 3.291 +G6F H16 H16 H H 0 -2.497 1.490 4.350 +G6F H17 H17 H H 0 -0.469 2.418 3.229 +G6F H18 H18 H H 0 -1.539 3.208 2.365 +G6F H19 H19 H H 0 -0.384 2.401 1.649 +G6F H20 H20 H H 0 -6.519 2.324 0.036 +G6F H21 H21 H H 0 -5.450 3.367 -0.097 +G6F H22 H22 H H 0 -0.984 -2.436 1.202 +G6F H23 H23 H H 0 -1.794 -3.544 1.980 +G6F H24 H24 H H 0 -1.297 -2.251 2.737 +G6F H25 H25 H H 0 -4.176 -3.408 1.805 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +G6F O58 O(CCO) +G6F C48 C(CCHH)(O)2 +G6F O55 O(CCO) +G6F C47 C(CC[6a]HH)(COO)(H)2 +G6F C46 C(C[6a]C[6a]2)(CCHH)(H)2 +G6F C42 C[6a](C[6a]C[6a]H)2(CCHH){1|H<1>,2|C<3>} +G6F C41 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +G6F C43 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +G6F C44 C[6a](C[6a]C[6a]H)2(H){1|C<4>,2|C<3>} +G6F C45 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +G6F C34 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,3|H<1>} +G6F C20 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<4>,1|F<1>,2|H<1>,3|C<3>} +G6F C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]F)(H){2|H<1>,3|C<3>} +G6F C18 C[6a](C[6a]C[6a]H)2(F){1|C<4>,2|C<3>} +G6F F35 F(C[6a]C[6a]2) +G6F C17 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]F)(H){1|C<4>,2|H<1>,3|C<3>} +G6F C21 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]2)(H){1|C<4>,2|H<1>,5|C<3>} +G6F C16 C[6a](C[6]C[5a,6]C[6]C)(C[6a]C[6a]H)2{1|C<2>,1|F<1>,5|C<3>} +G6F C4 C[6](C[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]C)(CCCH){1|C<4>,1|N<2>,1|O<2>,2|C<3>,2|H<1>,2|N<3>} +G6F C14 C(C[6]C[5a,6]C[6a]C[6])(CH3)2(H) +G6F C36 C(CC[6]CH)(H)3 +G6F C15 C(CC[6]CH)(H)3 +G6F C3 C[6](C[6]C[5a,6]C[6a]C)(C[6]O[6]N)(CN){4|C<3>} +G6F C8 C(C[6]C[6]2)(N) +G6F N9 N(CC[6]) +G6F C2 C[6](O[6]C[5a,6])(C[6]C[6]C)(NHH){1|C<4>,1|N<2>,2|C<3>} +G6F N7 N(C[6]C[6]O[6])(H)2 +G6F C5 C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]C)(C[5a]N[5a]C){1|C<2>,1|H<1>,3|C<3>} +G6F C10 C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3){1|C<4>,1|O<2>,2|C<3>} +G6F C13 C(C[5a]C[5a,6]N[5a])(H)3 +G6F N11 N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<4>,1|O<2>} +G6F N12 N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H){1|C<3>,2|C<4>} +G6F C6 C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(O[6]C[6]){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +G6F O1 O[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]N){1|C<2>,1|C<3>,1|C<4>,1|N<3>} +G6F H2 H(CCCH) +G6F H3 H(CCCH) +G6F H4 H(CC[6a]CH) +G6F H5 H(CC[6a]CH) +G6F H6 H(C[6a]C[6a]2) +G6F H7 H(C[6a]C[6a]2) +G6F H8 H(C[6a]C[6a]2) +G6F H9 H(C[6a]C[6a]2) +G6F H10 H(C[6a]C[6a]2) +G6F H11 H(C[6a]C[6a]2) +G6F H12 H(C[6a]C[6a]2) +G6F H13 H(CC[6]CC) +G6F H14 H(CCHH) +G6F H15 H(CCHH) +G6F H16 H(CCHH) +G6F H17 H(CCHH) +G6F H18 H(CCHH) +G6F H19 H(CCHH) +G6F H20 H(NC[6]H) +G6F H21 H(NC[6]H) +G6F H22 H(CC[5a]HH) +G6F H23 H(CC[5a]HH) +G6F H24 H(CC[5a]HH) +G6F H25 H(N[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -G6F C43 C44 SINGLE y 1.383 0.0105 1.383 0.0105 -G6F C44 C45 DOUBLE y 1.379 0.0184 1.379 0.0184 -G6F C42 C43 DOUBLE y 1.385 0.0110 1.385 0.0110 -G6F C48 O55 DOUBLE n 1.247 0.0187 1.247 0.0187 -G6F N11 N12 SINGLE y 1.361 0.0100 1.361 0.0100 -G6F C10 N11 SINGLE y 1.348 0.0100 1.348 0.0100 -G6F C45 C34 SINGLE y 1.392 0.0100 1.392 0.0100 -G6F N12 C6 DOUBLE y 1.314 0.0100 1.314 0.0100 -G6F C46 C42 SINGLE n 1.509 0.0100 1.509 0.0100 -G6F C42 C41 SINGLE y 1.382 0.0100 1.382 0.0100 -G6F C10 C13 SINGLE n 1.487 0.0100 1.487 0.0100 -G6F C47 C46 SINGLE n 1.519 0.0161 1.519 0.0161 -G6F C5 C10 DOUBLE y 1.381 0.0187 1.381 0.0187 -G6F O58 C48 SINGLE n 1.247 0.0187 1.247 0.0187 -G6F C48 C47 SINGLE n 1.519 0.0109 1.519 0.0109 -G6F C41 C34 DOUBLE y 1.395 0.0100 1.395 0.0100 -G6F C34 C20 SINGLE n 1.486 0.0100 1.486 0.0100 -G6F C5 C6 SINGLE y 1.396 0.0200 1.396 0.0200 -G6F C6 O1 SINGLE n 1.368 0.0100 1.368 0.0100 -G6F C4 C5 SINGLE n 1.500 0.0100 1.500 0.0100 -G6F C20 C21 SINGLE y 1.392 0.0100 1.392 0.0100 -G6F C21 C16 DOUBLE y 1.389 0.0100 1.389 0.0100 -G6F C20 C19 DOUBLE y 1.390 0.0100 1.390 0.0100 -G6F C2 O1 SINGLE n 1.362 0.0100 1.362 0.0100 -G6F C16 C4 SINGLE n 1.547 0.0100 1.547 0.0100 -G6F C4 C14 SINGLE n 1.540 0.0145 1.540 0.0145 -G6F C4 C3 SINGLE n 1.510 0.0182 1.510 0.0182 -G6F C17 C16 SINGLE y 1.387 0.0100 1.387 0.0100 -G6F C14 C15 SINGLE n 1.522 0.0129 1.522 0.0129 -G6F C19 C18 SINGLE y 1.374 0.0106 1.374 0.0106 -G6F C3 C2 DOUBLE n 1.373 0.0200 1.373 0.0200 -G6F C2 N7 SINGLE n 1.337 0.0100 1.337 0.0100 -G6F C14 C36 SINGLE n 1.522 0.0129 1.522 0.0129 -G6F C3 C8 SINGLE n 1.413 0.0100 1.413 0.0100 -G6F C18 C17 DOUBLE y 1.368 0.0100 1.368 0.0100 -G6F C18 F35 SINGLE n 1.361 0.0100 1.361 0.0100 -G6F C8 N9 TRIPLE n 1.149 0.0200 1.149 0.0200 -G6F C47 H2 SINGLE n 1.089 0.0100 0.975 0.0139 -G6F C47 H3 SINGLE n 1.089 0.0100 0.975 0.0139 -G6F C46 H4 SINGLE n 1.089 0.0100 0.981 0.0169 -G6F C46 H5 SINGLE n 1.089 0.0100 0.981 0.0169 -G6F C41 H6 SINGLE n 1.082 0.0130 0.944 0.0200 -G6F C43 H7 SINGLE n 1.082 0.0130 0.944 0.0174 -G6F C44 H8 SINGLE n 1.082 0.0130 0.945 0.0184 -G6F C45 H9 SINGLE n 1.082 0.0130 0.945 0.0170 -G6F C19 H10 SINGLE n 1.082 0.0130 0.942 0.0153 -G6F C17 H11 SINGLE n 1.082 0.0130 0.940 0.0200 -G6F C21 H12 SINGLE n 1.082 0.0130 0.942 0.0177 -G6F C14 H13 SINGLE n 1.089 0.0100 0.988 0.0188 -G6F C36 H14 SINGLE n 1.089 0.0100 0.973 0.0146 -G6F C36 H15 SINGLE n 1.089 0.0100 0.973 0.0146 -G6F C36 H16 SINGLE n 1.089 0.0100 0.973 0.0146 -G6F C15 H17 SINGLE n 1.089 0.0100 0.973 0.0146 -G6F C15 H18 SINGLE n 1.089 0.0100 0.973 0.0146 -G6F C15 H19 SINGLE n 1.089 0.0100 0.973 0.0146 -G6F N7 H20 SINGLE n 1.016 0.0100 0.868 0.0193 -G6F N7 H21 SINGLE n 1.016 0.0100 0.868 0.0193 -G6F C13 H22 SINGLE n 1.089 0.0100 0.968 0.0120 -G6F C13 H23 SINGLE n 1.089 0.0100 0.968 0.0120 -G6F C13 H24 SINGLE n 1.089 0.0100 0.968 0.0120 -G6F N11 H25 SINGLE n 1.016 0.0100 0.896 0.0200 +G6F C43 C44 SINGLE y 1.383 0.0130 1.383 0.0130 +G6F C44 C45 DOUBLE y 1.384 0.0100 1.384 0.0100 +G6F C42 C43 DOUBLE y 1.394 0.0100 1.394 0.0100 +G6F C48 O55 DOUBLE n 1.249 0.0161 1.249 0.0161 +G6F N11 N12 SINGLE y 1.361 0.0100 1.361 0.0100 +G6F C10 N11 SINGLE y 1.348 0.0100 1.348 0.0100 +G6F C45 C34 SINGLE y 1.393 0.0106 1.393 0.0106 +G6F N12 C6 DOUBLE y 1.320 0.0100 1.320 0.0100 +G6F C46 C42 SINGLE n 1.511 0.0110 1.511 0.0110 +G6F C42 C41 SINGLE y 1.397 0.0100 1.397 0.0100 +G6F C10 C13 SINGLE n 1.486 0.0100 1.486 0.0100 +G6F C47 C46 SINGLE n 1.518 0.0200 1.518 0.0200 +G6F C5 C10 DOUBLE y 1.379 0.0100 1.379 0.0100 +G6F O58 C48 SINGLE n 1.249 0.0161 1.249 0.0161 +G6F C48 C47 SINGLE n 1.520 0.0100 1.520 0.0100 +G6F C41 C34 DOUBLE y 1.396 0.0100 1.396 0.0100 +G6F C34 C20 SINGLE n 1.486 0.0138 1.486 0.0138 +G6F C5 C6 SINGLE y 1.395 0.0200 1.395 0.0200 +G6F C6 O1 SINGLE n 1.367 0.0100 1.367 0.0100 +G6F C4 C5 SINGLE n 1.505 0.0100 1.505 0.0100 +G6F C20 C21 SINGLE y 1.396 0.0100 1.396 0.0100 +G6F C21 C16 DOUBLE y 1.391 0.0100 1.391 0.0100 +G6F C20 C19 DOUBLE y 1.391 0.0100 1.391 0.0100 +G6F C2 O1 SINGLE n 1.368 0.0100 1.368 0.0100 +G6F C16 C4 SINGLE n 1.543 0.0100 1.543 0.0100 +G6F C4 C14 SINGLE n 1.542 0.0152 1.542 0.0152 +G6F C4 C3 SINGLE n 1.522 0.0165 1.522 0.0165 +G6F C17 C16 SINGLE y 1.389 0.0100 1.389 0.0100 +G6F C14 C15 SINGLE n 1.526 0.0167 1.526 0.0167 +G6F C19 C18 SINGLE y 1.377 0.0100 1.377 0.0100 +G6F C3 C2 DOUBLE n 1.358 0.0100 1.358 0.0100 +G6F C2 N7 SINGLE n 1.336 0.0100 1.336 0.0100 +G6F C14 C36 SINGLE n 1.526 0.0167 1.526 0.0167 +G6F C3 C8 SINGLE n 1.416 0.0100 1.416 0.0100 +G6F C18 C17 DOUBLE y 1.372 0.0102 1.372 0.0102 +G6F C18 F35 SINGLE n 1.360 0.0122 1.360 0.0122 +G6F C8 N9 TRIPLE n 1.144 0.0144 1.144 0.0144 +G6F C47 H2 SINGLE n 1.092 0.0100 0.967 0.0187 +G6F C47 H3 SINGLE n 1.092 0.0100 0.967 0.0187 +G6F C46 H4 SINGLE n 1.092 0.0100 0.982 0.0162 +G6F C46 H5 SINGLE n 1.092 0.0100 0.982 0.0162 +G6F C41 H6 SINGLE n 1.085 0.0150 0.943 0.0173 +G6F C43 H7 SINGLE n 1.085 0.0150 0.944 0.0143 +G6F C44 H8 SINGLE n 1.085 0.0150 0.945 0.0197 +G6F C45 H9 SINGLE n 1.085 0.0150 0.945 0.0176 +G6F C19 H10 SINGLE n 1.085 0.0150 0.945 0.0163 +G6F C17 H11 SINGLE n 1.085 0.0150 0.940 0.0182 +G6F C21 H12 SINGLE n 1.085 0.0150 0.950 0.0100 +G6F C14 H13 SINGLE n 1.092 0.0100 0.992 0.0178 +G6F C36 H14 SINGLE n 1.092 0.0100 0.972 0.0156 +G6F C36 H15 SINGLE n 1.092 0.0100 0.972 0.0156 +G6F C36 H16 SINGLE n 1.092 0.0100 0.972 0.0156 +G6F C15 H17 SINGLE n 1.092 0.0100 0.972 0.0156 +G6F C15 H18 SINGLE n 1.092 0.0100 0.972 0.0156 +G6F C15 H19 SINGLE n 1.092 0.0100 0.972 0.0156 +G6F N7 H20 SINGLE n 1.013 0.0120 0.872 0.0200 +G6F N7 H21 SINGLE n 1.013 0.0120 0.872 0.0200 +G6F C13 H22 SINGLE n 1.092 0.0100 0.967 0.0110 +G6F C13 H23 SINGLE n 1.092 0.0100 0.967 0.0110 +G6F C13 H24 SINGLE n 1.092 0.0100 0.967 0.0110 +G6F N11 H25 SINGLE n 1.013 0.0120 0.877 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -157,111 +221,112 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -G6F O55 C48 O58 123.625 1.50 -G6F O55 C48 C47 118.187 1.67 -G6F O58 C48 C47 118.187 1.67 -G6F C46 C47 C48 113.936 1.58 -G6F C46 C47 H2 109.117 1.50 -G6F C46 C47 H3 109.117 1.50 -G6F C48 C47 H2 108.416 1.50 -G6F C48 C47 H3 108.416 1.50 -G6F H2 C47 H3 107.822 1.50 -G6F C42 C46 C47 113.580 2.23 -G6F C42 C46 H4 108.803 1.50 -G6F C42 C46 H5 108.803 1.50 -G6F C47 C46 H4 108.882 1.50 -G6F C47 C46 H5 108.882 1.50 -G6F H4 C46 H5 107.745 1.50 -G6F C43 C42 C46 121.367 1.50 -G6F C43 C42 C41 117.665 1.50 -G6F C46 C42 C41 120.967 1.50 -G6F C42 C41 C34 121.914 1.50 -G6F C42 C41 H6 118.864 1.50 -G6F C34 C41 H6 119.223 1.50 -G6F C44 C43 C42 120.862 1.50 -G6F C44 C43 H7 119.667 1.50 -G6F C42 C43 H7 119.472 1.50 -G6F C43 C44 C45 120.288 1.50 -G6F C43 C44 H8 119.862 1.50 -G6F C45 C44 H8 119.850 1.50 -G6F C44 C45 C34 121.253 1.50 -G6F C44 C45 H9 119.453 1.50 -G6F C34 C45 H9 119.294 1.50 -G6F C45 C34 C41 118.018 1.50 -G6F C45 C34 C20 121.125 1.50 -G6F C41 C34 C20 120.857 1.50 -G6F C34 C20 C21 120.423 1.50 -G6F C34 C20 C19 120.857 1.50 -G6F C21 C20 C19 118.720 1.50 -G6F C20 C19 C18 119.914 1.50 -G6F C20 C19 H10 120.084 1.50 -G6F C18 C19 H10 120.002 1.50 -G6F C19 C18 C17 122.659 1.50 -G6F C19 C18 F35 118.759 1.50 -G6F C17 C18 F35 118.582 1.50 -G6F C16 C17 C18 119.536 1.50 -G6F C16 C17 H11 119.784 1.50 -G6F C18 C17 H11 120.680 1.50 -G6F C20 C21 C16 120.192 1.53 -G6F C20 C21 H12 119.903 1.50 -G6F C16 C21 H12 119.905 1.50 -G6F C21 C16 C4 120.511 1.78 -G6F C21 C16 C17 118.978 1.50 -G6F C4 C16 C17 120.511 1.78 -G6F C5 C4 C16 112.967 1.87 -G6F C5 C4 C14 111.002 2.24 -G6F C5 C4 C3 110.054 2.92 -G6F C16 C4 C14 110.263 2.03 -G6F C16 C4 C3 111.501 2.34 -G6F C14 C4 C3 110.115 2.66 -G6F C4 C14 C15 113.198 2.74 -G6F C4 C14 C36 113.198 2.74 -G6F C4 C14 H13 109.342 1.50 -G6F C15 C14 C36 110.284 1.50 -G6F C15 C14 H13 107.250 1.50 -G6F C36 C14 H13 107.250 1.50 -G6F C14 C36 H14 109.595 1.50 -G6F C14 C36 H15 109.595 1.50 -G6F C14 C36 H16 109.595 1.50 -G6F H14 C36 H15 109.356 1.50 -G6F H14 C36 H16 109.356 1.50 -G6F H15 C36 H16 109.356 1.50 -G6F C14 C15 H17 109.595 1.50 -G6F C14 C15 H18 109.595 1.50 -G6F C14 C15 H19 109.595 1.50 -G6F H17 C15 H18 109.356 1.50 -G6F H17 C15 H19 109.356 1.50 -G6F H18 C15 H19 109.356 1.50 -G6F C4 C3 C2 121.623 3.00 -G6F C4 C3 C8 119.591 2.34 -G6F C2 C3 C8 118.787 1.50 -G6F C3 C8 N9 177.512 1.74 -G6F O1 C2 C3 122.371 1.50 -G6F O1 C2 N7 109.961 1.50 -G6F C3 C2 N7 127.668 1.50 -G6F C2 N7 H20 120.064 1.50 -G6F C2 N7 H21 120.064 1.50 -G6F H20 N7 H21 119.872 1.63 -G6F C10 C5 C6 107.543 1.55 -G6F C10 C5 C4 130.562 2.34 -G6F C6 C5 C4 121.895 2.35 -G6F N11 C10 C13 122.865 1.50 -G6F N11 C10 C5 107.798 1.64 -G6F C13 C10 C5 129.337 1.75 -G6F C10 C13 H22 109.478 1.50 -G6F C10 C13 H23 109.478 1.50 -G6F C10 C13 H24 109.478 1.50 -G6F H22 C13 H23 109.368 1.50 -G6F H22 C13 H24 109.368 1.50 -G6F H23 C13 H24 109.368 1.50 -G6F N12 N11 C10 112.104 1.50 -G6F N12 N11 H25 122.711 2.50 -G6F C10 N11 H25 125.186 1.50 -G6F N11 N12 C6 103.666 1.50 -G6F N12 C6 C5 108.889 2.33 -G6F N12 C6 O1 121.641 1.50 -G6F C5 C6 O1 129.470 1.70 -G6F C6 O1 C2 115.727 1.50 +G6F O55 C48 O58 124.239 1.82 +G6F O55 C48 C47 117.880 1.50 +G6F O58 C48 C47 117.880 1.50 +G6F C46 C47 C48 112.080 1.50 +G6F C46 C47 H2 109.093 1.50 +G6F C46 C47 H3 109.093 1.50 +G6F C48 C47 H2 108.863 1.50 +G6F C48 C47 H3 108.863 1.50 +G6F H2 C47 H3 108.187 3.00 +G6F C42 C46 C47 112.888 3.00 +G6F C42 C46 H4 108.886 1.50 +G6F C42 C46 H5 108.886 1.50 +G6F C47 C46 H4 108.914 1.53 +G6F C47 C46 H5 108.914 1.53 +G6F H4 C46 H5 107.667 2.49 +G6F C43 C42 C46 121.222 1.50 +G6F C43 C42 C41 117.929 2.83 +G6F C46 C42 C41 120.849 2.28 +G6F C42 C41 C34 121.802 1.50 +G6F C42 C41 H6 118.949 1.50 +G6F C34 C41 H6 119.250 1.50 +G6F C44 C43 C42 120.884 1.50 +G6F C44 C43 H7 119.657 1.50 +G6F C42 C43 H7 119.459 1.50 +G6F C43 C44 C45 120.301 1.50 +G6F C43 C44 H8 119.855 1.50 +G6F C45 C44 H8 119.843 1.50 +G6F C44 C45 C34 121.135 1.50 +G6F C44 C45 H9 119.506 1.50 +G6F C34 C45 H9 119.359 1.50 +G6F C45 C34 C41 117.949 1.50 +G6F C45 C34 C20 121.043 1.50 +G6F C41 C34 C20 121.007 1.50 +G6F C34 C20 C21 120.484 1.50 +G6F C34 C20 C19 120.722 1.50 +G6F C21 C20 C19 118.794 1.50 +G6F C20 C19 C18 119.422 1.50 +G6F C20 C19 H10 120.331 1.50 +G6F C18 C19 H10 120.247 1.50 +G6F C19 C18 C17 122.682 1.50 +G6F C19 C18 F35 118.669 1.50 +G6F C17 C18 F35 118.649 1.50 +G6F C16 C17 C18 119.680 1.50 +G6F C16 C17 H11 119.737 1.50 +G6F C18 C17 H11 120.584 1.50 +G6F C20 C21 C16 120.419 3.00 +G6F C20 C21 H12 119.854 1.50 +G6F C16 C21 H12 119.728 1.50 +G6F C21 C16 C4 120.498 3.00 +G6F C21 C16 C17 119.004 1.50 +G6F C4 C16 C17 120.498 3.00 +G6F C5 C4 C16 112.017 2.58 +G6F C5 C4 C14 110.911 3.00 +G6F C5 C4 C3 109.066 3.00 +G6F C16 C4 C14 110.218 3.00 +G6F C16 C4 C3 108.926 3.00 +G6F C14 C4 C3 109.982 3.00 +G6F C4 C14 C15 113.226 3.00 +G6F C4 C14 C36 113.226 3.00 +G6F C4 C14 H13 109.325 1.50 +G6F C15 C14 C36 110.590 1.91 +G6F C15 C14 H13 107.442 1.84 +G6F C36 C14 H13 107.442 1.84 +G6F C14 C36 H14 109.562 1.50 +G6F C14 C36 H15 109.562 1.50 +G6F C14 C36 H16 109.562 1.50 +G6F H14 C36 H15 109.348 1.81 +G6F H14 C36 H16 109.348 1.81 +G6F H15 C36 H16 109.348 1.81 +G6F C14 C15 H17 109.562 1.50 +G6F C14 C15 H18 109.562 1.50 +G6F C14 C15 H19 109.562 1.50 +G6F H17 C15 H18 109.348 1.81 +G6F H17 C15 H19 109.348 1.81 +G6F H18 C15 H19 109.348 1.81 +G6F C4 C3 C2 121.987 3.00 +G6F C4 C3 C8 119.001 3.00 +G6F C2 C3 C8 119.012 1.50 +G6F C3 C8 N9 180.000 3.00 +G6F O1 C2 C3 122.885 1.50 +G6F O1 C2 N7 109.594 1.50 +G6F C3 C2 N7 127.521 1.50 +G6F C2 N7 H20 120.116 1.96 +G6F C2 N7 H21 120.116 1.96 +G6F H20 N7 H21 119.768 3.00 +G6F C10 C5 C6 104.574 1.50 +G6F C10 C5 C4 131.581 3.00 +G6F C6 C5 C4 123.845 3.00 +G6F N11 C10 C13 121.486 1.50 +G6F N11 C10 C5 106.701 1.50 +G6F C13 C10 C5 131.813 1.50 +G6F C10 C13 H22 109.472 1.50 +G6F C10 C13 H23 109.472 1.50 +G6F C10 C13 H24 109.472 1.50 +G6F H22 C13 H23 109.401 1.50 +G6F H22 C13 H24 109.401 1.50 +G6F H23 C13 H24 109.401 1.50 +G6F N12 N11 C10 113.577 1.50 +G6F N12 N11 H25 121.398 3.00 +G6F C10 N11 H25 125.025 3.00 +G6F N11 N12 C6 101.909 1.50 +G6F N12 C6 C5 113.240 1.50 +G6F N12 C6 O1 120.069 1.50 +G6F C5 C6 O1 126.691 1.50 +G6F C6 O1 C2 115.413 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -272,39 +337,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -G6F sp2_sp2_9 C21 C20 C34 C45 180.000 5.0 2 -G6F const_62 C18 C19 C20 C34 180.000 10.0 2 -G6F const_15 C34 C20 C21 C16 180.000 10.0 2 -G6F const_31 F35 C18 C19 C20 180.000 10.0 2 -G6F const_26 C16 C17 C18 F35 180.000 10.0 2 -G6F const_21 C21 C16 C17 C18 0.000 10.0 2 -G6F const_19 C4 C16 C21 C20 180.000 10.0 2 -G6F sp2_sp3_26 C21 C16 C4 C14 -90.000 10.0 6 -G6F sp3_sp3_13 C15 C14 C4 C5 60.000 10.0 3 -G6F sp2_sp3_36 C8 C3 C4 C14 60.000 10.0 6 -G6F sp2_sp3_6 C10 C5 C4 C14 60.000 10.0 6 -G6F sp3_sp3_28 C15 C14 C36 H14 180.000 10.0 3 -G6F sp3_sp3_22 C36 C14 C15 H17 60.000 10.0 3 -G6F sp2_sp3_20 O55 C48 C47 C46 120.000 10.0 6 -G6F other_tor_1 N9 C8 C3 C4 90.000 10.0 1 -G6F sp2_sp2_8 N7 C2 C3 C8 0.000 5.0 2 -G6F sp2_sp2_15 O1 C2 N7 H20 0.000 5.0 2 -G6F sp2_sp2_4 N7 C2 O1 C6 180.000 5.0 2 -G6F const_sp2_sp2_3 C13 C10 C5 C6 180.000 5.0 2 -G6F const_33 C10 C5 C6 N12 0.000 10.0 2 -G6F sp2_sp3_13 N11 C10 C13 H22 150.000 10.0 6 -G6F const_sp2_sp2_7 C13 C10 N11 N12 180.000 5.0 2 -G6F const_sp2_sp2_9 C10 N11 N12 C6 0.000 5.0 2 -G6F const_11 C5 C6 N12 N11 0.000 10.0 2 -G6F sp2_sp2_2 N12 C6 O1 C2 180.000 5.0 2 -G6F sp3_sp3_1 C42 C46 C47 C48 180.000 10.0 3 -G6F sp2_sp3_8 C43 C42 C46 C47 -90.000 10.0 6 -G6F const_58 C34 C41 C42 C46 180.000 10.0 2 -G6F const_39 C46 C42 C43 C44 180.000 10.0 2 -G6F const_53 C45 C34 C41 C42 0.000 10.0 2 -G6F const_41 C42 C43 C44 C45 0.000 10.0 2 -G6F const_45 C43 C44 C45 C34 0.000 10.0 2 -G6F const_49 C41 C34 C45 C44 0.000 10.0 2 +G6F sp2_sp2_1 C21 C20 C34 C45 180.000 5.0 2 +G6F const_0 C18 C19 C20 C34 180.000 0.0 1 +G6F const_1 C34 C20 C21 C16 180.000 0.0 1 +G6F const_2 F35 C18 C19 C20 180.000 0.0 1 +G6F const_3 C16 C17 C18 F35 180.000 0.0 1 +G6F const_4 C21 C16 C17 C18 0.000 0.0 1 +G6F const_5 C4 C16 C21 C20 180.000 0.0 1 +G6F sp2_sp3_1 C21 C16 C4 C14 -90.000 20.0 6 +G6F sp3_sp3_1 C15 C14 C4 C5 60.000 10.0 3 +G6F sp2_sp3_2 C8 C3 C4 C14 60.000 20.0 6 +G6F sp2_sp3_3 C10 C5 C4 C14 60.000 20.0 6 +G6F sp3_sp3_2 C15 C14 C36 H14 180.000 10.0 3 +G6F sp3_sp3_3 C36 C14 C15 H17 60.000 10.0 3 +G6F sp2_sp3_4 O55 C48 C47 C46 120.000 20.0 6 +G6F sp2_sp2_2 N7 C2 C3 C8 0.000 5.0 1 +G6F sp2_sp2_3 O1 C2 N7 H20 0.000 5.0 2 +G6F sp2_sp2_4 N7 C2 O1 C6 180.000 5.0 1 +G6F const_6 C13 C10 C5 C6 180.000 0.0 1 +G6F const_7 C10 C5 C6 N12 0.000 0.0 1 +G6F sp2_sp3_5 N11 C10 C13 H22 150.000 20.0 6 +G6F const_8 C13 C10 N11 N12 180.000 0.0 1 +G6F const_9 C10 N11 N12 C6 0.000 0.0 1 +G6F const_10 C5 C6 N12 N11 0.000 0.0 1 +G6F sp2_sp2_5 N12 C6 O1 C2 180.000 5.0 1 +G6F sp3_sp3_4 C42 C46 C47 C48 180.000 10.0 3 +G6F sp2_sp3_6 C43 C42 C46 C47 -90.000 20.0 6 +G6F const_11 C34 C41 C42 C46 180.000 0.0 1 +G6F const_12 C46 C42 C43 C44 180.000 0.0 1 +G6F const_13 C45 C34 C41 C42 0.000 0.0 1 +G6F const_14 C42 C43 C44 C45 0.000 0.0 1 +G6F const_15 C43 C44 C45 C34 0.000 0.0 1 +G6F const_16 C41 C34 C45 C44 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -313,80 +378,112 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -G6F chir_1 C4 C5 C3 C16 positive -G6F chir_2 C14 C4 C15 C36 both +G6F chir_1 C4 C5 C3 C16 positive +G6F chir_2 C14 C4 C15 C36 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -G6F plan-1 C20 0.020 -G6F plan-1 C34 0.020 -G6F plan-1 C41 0.020 -G6F plan-1 C42 0.020 -G6F plan-1 C43 0.020 -G6F plan-1 C44 0.020 -G6F plan-1 C45 0.020 -G6F plan-1 C46 0.020 -G6F plan-1 H6 0.020 -G6F plan-1 H7 0.020 -G6F plan-1 H8 0.020 -G6F plan-1 H9 0.020 -G6F plan-2 C16 0.020 -G6F plan-2 C17 0.020 -G6F plan-2 C18 0.020 -G6F plan-2 C19 0.020 -G6F plan-2 C20 0.020 -G6F plan-2 C21 0.020 -G6F plan-2 C34 0.020 -G6F plan-2 C4 0.020 -G6F plan-2 F35 0.020 -G6F plan-2 H10 0.020 -G6F plan-2 H11 0.020 -G6F plan-2 H12 0.020 -G6F plan-3 C10 0.020 -G6F plan-3 C13 0.020 -G6F plan-3 C4 0.020 -G6F plan-3 C5 0.020 -G6F plan-3 C6 0.020 -G6F plan-3 H25 0.020 -G6F plan-3 N11 0.020 -G6F plan-3 N12 0.020 -G6F plan-3 O1 0.020 -G6F plan-4 C47 0.020 -G6F plan-4 C48 0.020 -G6F plan-4 O55 0.020 -G6F plan-4 O58 0.020 -G6F plan-5 C2 0.020 -G6F plan-5 C3 0.020 -G6F plan-5 C4 0.020 -G6F plan-5 C8 0.020 -G6F plan-6 C2 0.020 -G6F plan-6 C3 0.020 -G6F plan-6 N7 0.020 -G6F plan-6 O1 0.020 -G6F plan-7 C2 0.020 -G6F plan-7 H20 0.020 -G6F plan-7 H21 0.020 -G6F plan-7 N7 0.020 +G6F plan-1 C20 0.020 +G6F plan-1 C34 0.020 +G6F plan-1 C41 0.020 +G6F plan-1 C42 0.020 +G6F plan-1 C43 0.020 +G6F plan-1 C44 0.020 +G6F plan-1 C45 0.020 +G6F plan-1 C46 0.020 +G6F plan-1 H6 0.020 +G6F plan-1 H7 0.020 +G6F plan-1 H8 0.020 +G6F plan-1 H9 0.020 +G6F plan-2 C16 0.020 +G6F plan-2 C17 0.020 +G6F plan-2 C18 0.020 +G6F plan-2 C19 0.020 +G6F plan-2 C20 0.020 +G6F plan-2 C21 0.020 +G6F plan-2 C34 0.020 +G6F plan-2 C4 0.020 +G6F plan-2 F35 0.020 +G6F plan-2 H10 0.020 +G6F plan-2 H11 0.020 +G6F plan-2 H12 0.020 +G6F plan-3 C10 0.020 +G6F plan-3 C13 0.020 +G6F plan-3 C4 0.020 +G6F plan-3 C5 0.020 +G6F plan-3 C6 0.020 +G6F plan-3 H25 0.020 +G6F plan-3 N11 0.020 +G6F plan-3 N12 0.020 +G6F plan-3 O1 0.020 +G6F plan-4 C47 0.020 +G6F plan-4 C48 0.020 +G6F plan-4 O55 0.020 +G6F plan-4 O58 0.020 +G6F plan-5 C2 0.020 +G6F plan-5 C3 0.020 +G6F plan-5 C4 0.020 +G6F plan-5 C8 0.020 +G6F plan-6 C2 0.020 +G6F plan-6 C3 0.020 +G6F plan-6 N7 0.020 +G6F plan-6 O1 0.020 +G6F plan-7 C2 0.020 +G6F plan-7 H20 0.020 +G6F plan-7 H21 0.020 +G6F plan-7 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +G6F ring-1 C42 YES +G6F ring-1 C41 YES +G6F ring-1 C43 YES +G6F ring-1 C44 YES +G6F ring-1 C45 YES +G6F ring-1 C34 YES +G6F ring-2 C20 YES +G6F ring-2 C19 YES +G6F ring-2 C18 YES +G6F ring-2 C17 YES +G6F ring-2 C21 YES +G6F ring-2 C16 YES +G6F ring-3 C4 NO +G6F ring-3 C3 NO +G6F ring-3 C2 NO +G6F ring-3 C5 NO +G6F ring-3 C6 NO +G6F ring-3 O1 NO +G6F ring-4 C5 YES +G6F ring-4 C10 YES +G6F ring-4 N11 YES +G6F ring-4 N12 YES +G6F ring-4 C6 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -G6F InChI InChI 1.03 InChI=1S/C26H25FN4O3/c1-14(2)26(21(13-28)24(29)34-25-23(26)15(3)30-31-25)19-10-18(11-20(27)12-19)17-6-4-5-16(9-17)7-8-22(32)33/h4-6,9-12,14H,7-8,29H2,1-3H3,(H,30,31)(H,32,33)/t26-/m0/s1 -G6F InChIKey InChI 1.03 MGFALDRJNSGSKD-SANMLTNESA-N -G6F SMILES_CANONICAL CACTVS 3.385 CC(C)[C@]1(c2cc(F)cc(c2)c3cccc(CCC(O)=O)c3)C(=C(N)Oc4n[nH]c(C)c14)C#N -G6F SMILES CACTVS 3.385 CC(C)[C]1(c2cc(F)cc(c2)c3cccc(CCC(O)=O)c3)C(=C(N)Oc4n[nH]c(C)c14)C#N -G6F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)F)c4cccc(c4)CCC(=O)O)C(C)C)C#N)N -G6F SMILES "OpenEye OEToolkits" 2.0.6 Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)F)c4cccc(c4)CCC(=O)O)C(C)C)C#N)N +G6F InChI InChI 1.03 "InChI=1S/C26H25FN4O3/c1-14(2)26(21(13-28)24(29)34-25-23(26)15(3)30-31-25)19-10-18(11-20(27)12-19)17-6-4-5-16(9-17)7-8-22(32)33/h4-6,9-12,14H,7-8,29H2,1-3H3,(H,30,31)(H,32,33)/t26-/m0/s1" +G6F InChIKey InChI 1.03 MGFALDRJNSGSKD-SANMLTNESA-N +G6F SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@]1(c2cc(F)cc(c2)c3cccc(CCC(O)=O)c3)C(=C(N)Oc4n[nH]c(C)c14)C#N" +G6F SMILES CACTVS 3.385 "CC(C)[C]1(c2cc(F)cc(c2)c3cccc(CCC(O)=O)c3)C(=C(N)Oc4n[nH]c(C)c14)C#N" +G6F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)F)c4cccc(c4)CCC(=O)O)C(C)C)C#N)N" +G6F SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)F)c4cccc(c4)CCC(=O)O)C(C)C)C#N)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -G6F acedrg 243 "dictionary generator" -G6F acedrg_database 11 "data source" -G6F rdkit 2017.03.2 "Chemoinformatics tool" -G6F refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +G6F acedrg 326 "dictionary generator" +G6F acedrg_database 12 "data source" +G6F rdkit 2023.03.3 "Chemoinformatics tool" +G6F servalcat 0.4.120 'optimization tool' diff --git a/g/G6Y.cif b/g/G6Y.cif index 842afa83c..c9d3b9599 100644 --- a/g/G6Y.cif +++ b/g/G6Y.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,139 +7,200 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -G6Y G6Y "3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid" NON-POLYMER 54 31 . -# +G6Y G6Y "3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid" NON-POLYMER 54 31 . + data_comp_G6Y -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -G6Y C4 C CR6 0 -0.294 1.336 5.899 -G6Y C5 C CR6 0 -0.932 1.431 4.662 -G6Y C6 C CR6 0 -0.137 1.323 3.472 -G6Y N1 N NRD6 0 1.189 1.136 3.560 -G6Y N3 N NRD6 0 1.037 1.151 5.951 -G6Y CBE C CH3 0 -1.346 2.847 7.615 -G6Y CBD C CH2 0 -0.986 1.432 7.234 -G6Y C2 C CR6 0 1.731 1.056 4.790 -G6Y NAG N NH2 0 3.050 0.870 4.870 -G6Y NAH N NH2 0 -0.673 1.402 2.243 -G6Y CAI C CSP 0 -2.356 1.632 4.574 -G6Y CAJ C CSP 0 -3.532 1.847 4.549 -G6Y CAK C CH1 0 -4.974 2.148 4.555 -G6Y CBC C CH3 0 -5.385 2.821 3.260 -G6Y CAL C CR6 0 -5.362 2.947 5.794 -G6Y CAM C CR16 0 -4.822 4.211 6.017 -G6Y CAQ C CR16 0 -6.259 2.432 6.728 -G6Y CAP C CR6 0 -6.617 3.155 7.860 -G6Y OAX O O2 0 -7.513 2.510 8.693 -G6Y CAY C CH3 0 -8.068 3.197 9.815 -G6Y CAO C CR16 0 -6.066 4.419 8.071 -G6Y CAN C CR6 0 -5.161 4.961 7.146 -G6Y CAR C CR6 0 -4.575 6.308 7.372 -G6Y CAS C CR16 0 -3.198 6.524 7.263 -G6Y CAT C CR16 0 -2.648 7.778 7.474 -G6Y CAU C CR6 0 -3.459 8.858 7.801 -G6Y CAZ C C 0 -2.865 10.215 8.029 -G6Y OBB O O 0 -1.898 10.303 8.806 -G6Y OBA O OC -1 -3.375 11.178 7.429 -G6Y CAV C CR16 0 -4.829 8.659 7.914 -G6Y CAW C CR16 0 -5.378 7.404 7.702 -G6Y H1 H H 0 -1.838 2.843 8.453 -G6Y H2 H H 0 -1.898 3.242 6.919 -G6Y H3 H H 0 -0.535 3.372 7.720 -G6Y H4 H H 0 -0.400 1.057 7.927 -G6Y H5 H H 0 -1.803 0.889 7.212 -G6Y H6 H H 0 3.522 1.334 5.446 -G6Y H7 H H 0 3.441 0.285 4.346 -G6Y H8 H H 0 -1.109 2.124 2.002 -G6Y H9 H H 0 -0.585 0.732 1.684 -G6Y H10 H H 0 -5.437 1.270 4.607 -G6Y H11 H H 0 -6.115 3.442 3.429 -G6Y H12 H H 0 -5.679 2.146 2.624 -G6Y H13 H H 0 -4.629 3.308 2.886 -G6Y H14 H H 0 -4.213 4.569 5.392 -G6Y H15 H H 0 -6.632 1.575 6.588 -G6Y H16 H H 0 -8.512 4.006 9.513 -G6Y H17 H H 0 -7.358 3.427 10.436 -G6Y H18 H H 0 -8.712 2.621 10.258 -G6Y H19 H H 0 -6.301 4.919 8.838 -G6Y H20 H H 0 -2.632 5.801 7.042 -G6Y H21 H H 0 -1.718 7.898 7.394 -G6Y H23 H H 0 -5.391 9.381 8.134 -G6Y H24 H H 0 -6.311 7.287 7.783 +G6Y C4 C1 C CR6 0 -0.179 1.269 5.909 +G6Y C5 C2 C CR6 0 -0.887 1.408 4.716 +G6Y C6 C3 C CR6 0 -0.165 1.330 3.484 +G6Y N1 N1 N N20 0 1.161 1.129 3.493 +G6Y N3 N2 N N20 0 1.151 1.070 5.894 +G6Y CBE C4 C CH3 0 -0.937 2.739 7.818 +G6Y CBD C5 C CH2 0 -0.815 1.333 7.270 +G6Y C2 C6 C CR6 0 1.759 1.008 4.690 +G6Y NAG N3 N NH2 0 3.096 0.806 4.684 +G6Y NAH N4 N NH2 0 -0.747 1.449 2.279 +G6Y CAI C7 C CSP 0 -2.309 1.623 4.718 +G6Y CAJ C8 C CSP 0 -3.489 1.801 4.715 +G6Y CAK C9 C CH1 0 -4.948 2.021 4.713 +G6Y CBC C10 C CH3 0 -5.394 2.518 3.334 +G6Y CAL C11 C CR6 0 -5.410 2.904 5.871 +G6Y CAM C12 C CR16 0 -4.830 4.149 6.104 +G6Y CAQ C13 C CR16 0 -6.418 2.466 6.724 +G6Y CAP C14 C CR6 0 -6.844 3.259 7.773 +G6Y OAX O1 O O 0 -7.862 2.627 8.501 +G6Y CAY C15 C CH3 0 -8.505 3.270 9.607 +G6Y CAO C16 C CR16 0 -6.252 4.505 7.989 +G6Y CAN C17 C CR6 0 -5.245 4.997 7.141 +G6Y CAR C18 C CR6 0 -4.585 6.349 7.384 +G6Y CAS C19 C CR16 0 -3.334 6.685 6.834 +G6Y CAT C20 C CR16 0 -2.744 7.917 7.046 +G6Y CAU C21 C CR6 0 -3.386 8.896 7.794 +G6Y CAZ C22 C C 0 -2.739 10.261 8.020 +G6Y OBB O2 O O 0 -1.614 10.498 7.507 +G6Y OBA O3 O OC -1 -3.343 11.117 8.717 +G6Y CAV C23 C CR16 0 -4.634 8.600 8.327 +G6Y CAW C24 C CR16 0 -5.221 7.367 8.118 +G6Y H1 H1 H H 0 -1.355 2.710 8.693 +G6Y H2 H2 H H 0 -1.479 3.275 7.219 +G6Y H3 H3 H H 0 -0.055 3.134 7.895 +G6Y H4 H4 H H 0 -0.280 0.801 7.898 +G6Y H5 H5 H H 0 -1.696 0.903 7.242 +G6Y H6 H6 H H 0 3.535 0.721 5.440 +G6Y H7 H7 H H 0 3.535 0.759 3.924 +G6Y H8 H8 H H 0 -0.258 1.393 1.553 +G6Y H9 H9 H H 0 -1.606 1.581 2.192 +G6Y H10 H10 H H 0 -5.337 1.119 4.844 +G6Y H11 H11 H H 0 -6.356 2.664 3.336 +G6Y H12 H12 H H 0 -5.169 1.853 2.660 +G6Y H13 H13 H H 0 -4.941 3.354 3.127 +G6Y H14 H14 H H 0 -4.160 4.439 5.514 +G6Y H15 H15 H H 0 -6.819 1.622 6.583 +G6Y H16 H16 H H 0 -7.849 3.459 10.298 +G6Y H17 H17 H H 0 -9.192 2.684 9.966 +G6Y H18 H18 H H 0 -8.912 4.099 9.309 +G6Y H19 H19 H H 0 -6.550 5.036 8.711 +G6Y H20 H20 H H 0 -2.858 6.045 6.332 +G6Y H21 H21 H H 0 -1.897 8.090 6.673 +G6Y H23 H23 H H 0 -5.093 9.246 8.836 +G6Y H24 H24 H H 0 -6.069 7.208 8.497 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +G6Y C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH){1|N<2>,2|N<3>} +G6Y C5 C[6a](C[6a]N[6a]C)(C[6a]N[6a]N)(CC){1|C<3>} +G6Y C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<4>,1|N<2>,1|N<3>} +G6Y N1 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +G6Y N3 N[6a](C[6a]C[6a]C)(C[6a]N[6a]N){1|C<2>,1|C<3>} +G6Y CBE C(CC[6a]HH)(H)3 +G6Y CBD C(C[6a]C[6a]N[6a])(CH3)(H)2 +G6Y C2 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|C<4>,1|N<3>} +G6Y NAG N(C[6a]N[6a]2)(H)2 +G6Y NAH N(C[6a]C[6a]N[6a])(H)2 +G6Y CAI C(C[6a]C[6a]2)(CC) +G6Y CAJ C(CC[6a]CH)(CC[6a]) +G6Y CAK C(C[6a]C[6a]2)(CH3)(CC)(H) +G6Y CBC C(CC[6a]CH)(H)3 +G6Y CAL C[6a](C[6a]C[6a]H)2(CCCH){1|O<2>,2|C<3>} +G6Y CAM C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +G6Y CAQ C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +G6Y CAP C[6a](C[6a]C[6a]H)2(OC){1|C<4>,2|C<3>} +G6Y OAX O(C[6a]C[6a]2)(CH3) +G6Y CAY C(OC[6a])(H)3 +G6Y CAO C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(H){2|H<1>,3|C<3>} +G6Y CAN C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>} +G6Y CAR C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +G6Y CAS C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +G6Y CAT C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +G6Y CAU C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>} +G6Y CAZ C(C[6a]C[6a]2)(O)2 +G6Y OBB O(CC[6a]O) +G6Y OBA O(CC[6a]O) +G6Y CAV C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +G6Y CAW C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +G6Y H1 H(CCHH) +G6Y H2 H(CCHH) +G6Y H3 H(CCHH) +G6Y H4 H(CC[6a]CH) +G6Y H5 H(CC[6a]CH) +G6Y H6 H(NC[6a]H) +G6Y H7 H(NC[6a]H) +G6Y H8 H(NC[6a]H) +G6Y H9 H(NC[6a]H) +G6Y H10 H(CC[6a]CC) +G6Y H11 H(CCHH) +G6Y H12 H(CCHH) +G6Y H13 H(CCHH) +G6Y H14 H(C[6a]C[6a]2) +G6Y H15 H(C[6a]C[6a]2) +G6Y H16 H(CHHO) +G6Y H17 H(CHHO) +G6Y H18 H(CHHO) +G6Y H19 H(C[6a]C[6a]2) +G6Y H20 H(C[6a]C[6a]2) +G6Y H21 H(C[6a]C[6a]2) +G6Y H23 H(C[6a]C[6a]2) +G6Y H24 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -G6Y C6 NAH SINGLE n 1.343 0.0100 1.343 0.0100 -G6Y CAK CBC SINGLE n 1.514 0.0110 1.514 0.0110 -G6Y C6 N1 DOUBLE y 1.339 0.0100 1.339 0.0100 -G6Y C5 C6 SINGLE y 1.433 0.0100 1.433 0.0100 -G6Y N1 C2 SINGLE y 1.342 0.0100 1.342 0.0100 -G6Y CAJ CAK SINGLE n 1.472 0.0100 1.472 0.0100 -G6Y CAI CAJ TRIPLE n 1.195 0.0100 1.195 0.0100 -G6Y CAK CAL SINGLE n 1.523 0.0100 1.523 0.0100 -G6Y C5 CAI SINGLE n 1.439 0.0120 1.439 0.0120 -G6Y C4 C5 DOUBLE y 1.376 0.0200 1.376 0.0200 -G6Y C2 NAG SINGLE n 1.334 0.0100 1.334 0.0100 -G6Y N3 C2 DOUBLE y 1.350 0.0100 1.350 0.0100 -G6Y CAL CAM DOUBLE y 1.390 0.0100 1.390 0.0100 -G6Y CAL CAQ SINGLE y 1.390 0.0100 1.390 0.0100 -G6Y CAM CAN SINGLE y 1.395 0.0100 1.395 0.0100 -G6Y C4 N3 SINGLE y 1.339 0.0100 1.339 0.0100 -G6Y C4 CBD SINGLE n 1.504 0.0100 1.504 0.0100 -G6Y CAQ CAP DOUBLE y 1.386 0.0100 1.386 0.0100 -G6Y CAS CAT DOUBLE y 1.382 0.0104 1.382 0.0104 -G6Y CAR CAS SINGLE y 1.392 0.0129 1.392 0.0129 -G6Y CAT CAU SINGLE y 1.385 0.0114 1.385 0.0114 -G6Y CAN CAR SINGLE n 1.486 0.0100 1.486 0.0100 -G6Y CAO CAN DOUBLE y 1.398 0.0100 1.398 0.0100 -G6Y CBE CBD SINGLE n 1.509 0.0200 1.509 0.0200 -G6Y CAZ OBB DOUBLE n 1.244 0.0200 1.244 0.0200 -G6Y CAR CAW DOUBLE y 1.392 0.0129 1.392 0.0129 -G6Y CAP CAO SINGLE y 1.387 0.0100 1.387 0.0100 -G6Y CAP OAX SINGLE n 1.375 0.0133 1.375 0.0133 -G6Y CAU CAZ SINGLE n 1.498 0.0200 1.498 0.0200 -G6Y CAU CAV DOUBLE y 1.385 0.0114 1.385 0.0114 -G6Y CAZ OBA SINGLE n 1.244 0.0200 1.244 0.0200 -G6Y CAV CAW SINGLE y 1.382 0.0104 1.382 0.0104 -G6Y OAX CAY SINGLE n 1.424 0.0117 1.424 0.0117 -G6Y CBE H1 SINGLE n 1.089 0.0100 0.972 0.0140 -G6Y CBE H2 SINGLE n 1.089 0.0100 0.972 0.0140 -G6Y CBE H3 SINGLE n 1.089 0.0100 0.972 0.0140 -G6Y CBD H4 SINGLE n 1.089 0.0100 0.981 0.0150 -G6Y CBD H5 SINGLE n 1.089 0.0100 0.981 0.0150 -G6Y NAG H6 SINGLE n 1.016 0.0100 0.877 0.0200 -G6Y NAG H7 SINGLE n 1.016 0.0100 0.877 0.0200 -G6Y NAH H8 SINGLE n 1.016 0.0100 0.877 0.0200 -G6Y NAH H9 SINGLE n 1.016 0.0100 0.877 0.0200 -G6Y CAK H10 SINGLE n 1.089 0.0100 0.994 0.0200 -G6Y CBC H11 SINGLE n 1.089 0.0100 0.973 0.0148 -G6Y CBC H12 SINGLE n 1.089 0.0100 0.973 0.0148 -G6Y CBC H13 SINGLE n 1.089 0.0100 0.973 0.0148 -G6Y CAM H14 SINGLE n 1.082 0.0130 0.944 0.0200 -G6Y CAQ H15 SINGLE n 1.082 0.0130 0.945 0.0164 -G6Y CAY H16 SINGLE n 1.089 0.0100 0.971 0.0157 -G6Y CAY H17 SINGLE n 1.089 0.0100 0.971 0.0157 -G6Y CAY H18 SINGLE n 1.089 0.0100 0.971 0.0157 -G6Y CAO H19 SINGLE n 1.082 0.0130 0.946 0.0100 -G6Y CAS H20 SINGLE n 1.082 0.0130 0.944 0.0200 -G6Y CAT H21 SINGLE n 1.082 0.0130 0.941 0.0168 -G6Y CAV H23 SINGLE n 1.082 0.0130 0.941 0.0168 -G6Y CAW H24 SINGLE n 1.082 0.0130 0.944 0.0200 +G6Y C6 NAH SINGLE n 1.340 0.0100 1.340 0.0100 +G6Y CAK CBC SINGLE n 1.531 0.0110 1.531 0.0110 +G6Y C6 N1 DOUBLE y 1.340 0.0100 1.340 0.0100 +G6Y C5 C6 SINGLE y 1.426 0.0115 1.426 0.0115 +G6Y N1 C2 SINGLE y 1.343 0.0100 1.343 0.0100 +G6Y CAJ CAK SINGLE n 1.473 0.0100 1.473 0.0100 +G6Y CAI CAJ TRIPLE n 1.193 0.0100 1.193 0.0100 +G6Y CAK CAL SINGLE n 1.521 0.0100 1.521 0.0100 +G6Y C5 CAI SINGLE n 1.437 0.0100 1.437 0.0100 +G6Y C4 C5 DOUBLE y 1.392 0.0100 1.392 0.0100 +G6Y C2 NAG SINGLE n 1.350 0.0100 1.350 0.0100 +G6Y N3 C2 DOUBLE y 1.350 0.0100 1.350 0.0100 +G6Y CAL CAM DOUBLE y 1.391 0.0100 1.391 0.0100 +G6Y CAL CAQ SINGLE y 1.392 0.0100 1.392 0.0100 +G6Y CAM CAN SINGLE y 1.396 0.0100 1.396 0.0100 +G6Y C4 N3 SINGLE y 1.344 0.0128 1.344 0.0128 +G6Y C4 CBD SINGLE n 1.501 0.0100 1.501 0.0100 +G6Y CAQ CAP DOUBLE y 1.384 0.0108 1.384 0.0108 +G6Y CAS CAT DOUBLE y 1.382 0.0137 1.382 0.0137 +G6Y CAR CAS SINGLE y 1.395 0.0130 1.395 0.0130 +G6Y CAT CAU SINGLE y 1.388 0.0140 1.388 0.0140 +G6Y CAN CAR SINGLE n 1.486 0.0138 1.486 0.0138 +G6Y CAO CAN DOUBLE y 1.398 0.0100 1.398 0.0100 +G6Y CBE CBD SINGLE n 1.512 0.0200 1.512 0.0200 +G6Y CAZ OBB DOUBLE n 1.255 0.0175 1.255 0.0175 +G6Y CAR CAW DOUBLE y 1.395 0.0130 1.395 0.0130 +G6Y CAP CAO SINGLE y 1.389 0.0100 1.389 0.0100 +G6Y CAP OAX SINGLE n 1.377 0.0177 1.377 0.0177 +G6Y CAU CAZ SINGLE n 1.507 0.0165 1.507 0.0165 +G6Y CAU CAV DOUBLE y 1.388 0.0140 1.388 0.0140 +G6Y CAZ OBA SINGLE n 1.255 0.0175 1.255 0.0175 +G6Y CAV CAW SINGLE y 1.382 0.0137 1.382 0.0137 +G6Y OAX CAY SINGLE n 1.424 0.0142 1.424 0.0142 +G6Y CBE H1 SINGLE n 1.092 0.0100 0.970 0.0138 +G6Y CBE H2 SINGLE n 1.092 0.0100 0.970 0.0138 +G6Y CBE H3 SINGLE n 1.092 0.0100 0.970 0.0138 +G6Y CBD H4 SINGLE n 1.092 0.0100 0.981 0.0200 +G6Y CBD H5 SINGLE n 1.092 0.0100 0.981 0.0200 +G6Y NAG H6 SINGLE n 1.013 0.0120 0.877 0.0200 +G6Y NAG H7 SINGLE n 1.013 0.0120 0.877 0.0200 +G6Y NAH H8 SINGLE n 1.013 0.0120 0.875 0.0200 +G6Y NAH H9 SINGLE n 1.013 0.0120 0.875 0.0200 +G6Y CAK H10 SINGLE n 1.092 0.0100 0.990 0.0200 +G6Y CBC H11 SINGLE n 1.092 0.0100 0.973 0.0153 +G6Y CBC H12 SINGLE n 1.092 0.0100 0.973 0.0153 +G6Y CBC H13 SINGLE n 1.092 0.0100 0.973 0.0153 +G6Y CAM H14 SINGLE n 1.085 0.0150 0.943 0.0173 +G6Y CAQ H15 SINGLE n 1.085 0.0150 0.945 0.0144 +G6Y CAY H16 SINGLE n 1.092 0.0100 0.971 0.0159 +G6Y CAY H17 SINGLE n 1.092 0.0100 0.971 0.0159 +G6Y CAY H18 SINGLE n 1.092 0.0100 0.971 0.0159 +G6Y CAO H19 SINGLE n 1.085 0.0150 0.946 0.0105 +G6Y CAS H20 SINGLE n 1.085 0.0150 0.945 0.0145 +G6Y CAT H21 SINGLE n 1.085 0.0150 0.942 0.0169 +G6Y CAV H23 SINGLE n 1.085 0.0150 0.942 0.0169 +G6Y CAW H24 SINGLE n 1.085 0.0150 0.945 0.0145 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -148,98 +208,99 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -G6Y C5 C4 N3 120.348 1.50 -G6Y C5 C4 CBD 123.654 3.00 -G6Y N3 C4 CBD 115.998 1.50 -G6Y C6 C5 CAI 120.054 1.50 -G6Y C6 C5 C4 119.892 1.50 -G6Y CAI C5 C4 120.054 1.50 -G6Y NAH C6 N1 117.395 1.55 -G6Y NAH C6 C5 121.629 1.50 -G6Y N1 C6 C5 120.975 1.50 -G6Y C6 N1 C2 117.338 1.50 -G6Y C2 N3 C4 117.291 1.50 -G6Y CBD CBE H1 109.510 1.50 -G6Y CBD CBE H2 109.510 1.50 -G6Y CBD CBE H3 109.510 1.50 -G6Y H1 CBE H2 109.417 1.50 -G6Y H1 CBE H3 109.417 1.50 -G6Y H2 CBE H3 109.417 1.50 -G6Y C4 CBD CBE 113.109 2.01 -G6Y C4 CBD H4 108.900 1.50 -G6Y C4 CBD H5 108.900 1.50 -G6Y CBE CBD H4 108.961 1.50 -G6Y CBE CBD H5 108.961 1.50 -G6Y H4 CBD H5 107.833 1.50 -G6Y N1 C2 NAG 117.794 1.50 -G6Y N1 C2 N3 124.155 1.50 -G6Y NAG C2 N3 118.051 1.50 -G6Y C2 NAG H6 119.826 1.50 -G6Y C2 NAG H7 119.826 1.50 -G6Y H6 NAG H7 120.348 1.96 -G6Y C6 NAH H8 119.860 1.50 -G6Y C6 NAH H9 119.860 1.50 -G6Y H8 NAH H9 120.280 1.85 -G6Y CAJ CAI C5 176.822 1.59 -G6Y CAK CAJ CAI 180.000 3.00 -G6Y CBC CAK CAJ 110.326 2.62 -G6Y CBC CAK CAL 112.933 2.00 -G6Y CBC CAK H10 108.681 1.50 -G6Y CAJ CAK CAL 112.145 2.00 -G6Y CAJ CAK H10 106.629 1.50 -G6Y CAL CAK H10 107.683 1.50 -G6Y CAK CBC H11 109.528 1.50 -G6Y CAK CBC H12 109.528 1.50 -G6Y CAK CBC H13 109.528 1.50 -G6Y H11 CBC H12 109.411 1.50 -G6Y H11 CBC H13 109.411 1.50 -G6Y H12 CBC H13 109.411 1.50 -G6Y CAK CAL CAM 120.589 1.50 -G6Y CAK CAL CAQ 120.589 1.50 -G6Y CAM CAL CAQ 118.823 1.50 -G6Y CAL CAM CAN 121.696 1.50 -G6Y CAL CAM H14 119.195 1.50 -G6Y CAN CAM H14 119.109 1.50 -G6Y CAL CAQ CAP 121.011 1.50 -G6Y CAL CAQ H15 119.327 1.50 -G6Y CAP CAQ H15 119.662 1.50 -G6Y CAQ CAP CAO 119.855 1.50 -G6Y CAQ CAP OAX 119.938 3.00 -G6Y CAO CAP OAX 120.207 3.00 -G6Y CAP OAX CAY 117.529 1.50 -G6Y OAX CAY H16 109.428 1.50 -G6Y OAX CAY H17 109.428 1.50 -G6Y OAX CAY H18 109.428 1.50 -G6Y H16 CAY H17 109.509 1.50 -G6Y H16 CAY H18 109.509 1.50 -G6Y H17 CAY H18 109.509 1.50 -G6Y CAN CAO CAP 120.019 1.50 -G6Y CAN CAO H19 120.048 1.50 -G6Y CAP CAO H19 119.929 1.50 -G6Y CAM CAN CAR 121.043 1.50 -G6Y CAM CAN CAO 118.600 1.50 -G6Y CAR CAN CAO 120.349 1.50 -G6Y CAS CAR CAN 121.167 1.50 -G6Y CAS CAR CAW 117.666 1.50 -G6Y CAN CAR CAW 121.167 1.50 -G6Y CAT CAS CAR 121.168 1.50 -G6Y CAT CAS H20 119.409 1.50 -G6Y CAR CAS H20 119.424 1.50 -G6Y CAS CAT CAU 120.499 1.50 -G6Y CAS CAT H21 119.635 1.50 -G6Y CAU CAT H21 119.866 1.50 -G6Y CAT CAU CAZ 120.500 1.50 -G6Y CAT CAU CAV 119.000 1.50 -G6Y CAZ CAU CAV 120.500 1.50 -G6Y OBB CAZ CAU 117.791 1.50 -G6Y OBB CAZ OBA 124.418 1.50 -G6Y CAU CAZ OBA 117.791 1.50 -G6Y CAU CAV CAW 120.499 1.50 -G6Y CAU CAV H23 119.866 1.50 -G6Y CAW CAV H23 119.635 1.50 -G6Y CAR CAW CAV 121.168 1.50 -G6Y CAR CAW H24 119.424 1.50 -G6Y CAV CAW H24 119.409 1.50 +G6Y C5 C4 N3 120.490 1.50 +G6Y C5 C4 CBD 122.658 1.50 +G6Y N3 C4 CBD 116.852 2.16 +G6Y C6 C5 CAI 120.298 1.50 +G6Y C6 C5 C4 119.549 2.35 +G6Y CAI C5 C4 120.153 2.34 +G6Y NAH C6 N1 117.095 1.50 +G6Y NAH C6 C5 122.435 1.50 +G6Y N1 C6 C5 120.470 1.50 +G6Y C6 N1 C2 116.740 1.50 +G6Y C2 N3 C4 116.811 1.50 +G6Y CBD CBE H1 109.516 1.50 +G6Y CBD CBE H2 109.516 1.50 +G6Y CBD CBE H3 109.516 1.50 +G6Y H1 CBE H2 109.418 1.57 +G6Y H1 CBE H3 109.418 1.57 +G6Y H2 CBE H3 109.418 1.57 +G6Y C4 CBD CBE 112.756 3.00 +G6Y C4 CBD H4 108.956 1.50 +G6Y C4 CBD H5 108.956 1.50 +G6Y CBE CBD H4 109.226 3.00 +G6Y CBE CBD H5 109.226 3.00 +G6Y H4 CBD H5 106.738 3.00 +G6Y N1 C2 NAG 116.812 1.50 +G6Y N1 C2 N3 125.941 1.50 +G6Y NAG C2 N3 117.248 1.50 +G6Y C2 NAG H6 119.879 3.00 +G6Y C2 NAG H7 119.879 3.00 +G6Y H6 NAG H7 120.242 3.00 +G6Y C6 NAH H8 119.897 3.00 +G6Y C6 NAH H9 119.897 3.00 +G6Y H8 NAH H9 120.206 3.00 +G6Y CAJ CAI C5 180.000 3.00 +G6Y CAK CAJ CAI 180.000 3.00 +G6Y CBC CAK CAJ 110.534 3.00 +G6Y CBC CAK CAL 112.514 3.00 +G6Y CBC CAK H10 108.549 2.04 +G6Y CAJ CAK CAL 111.872 2.00 +G6Y CAJ CAK H10 107.505 3.00 +G6Y CAL CAK H10 107.612 2.01 +G6Y CAK CBC H11 109.481 1.50 +G6Y CAK CBC H12 109.481 1.50 +G6Y CAK CBC H13 109.481 1.50 +G6Y H11 CBC H12 109.394 1.50 +G6Y H11 CBC H13 109.394 1.50 +G6Y H12 CBC H13 109.394 1.50 +G6Y CAK CAL CAM 120.510 1.87 +G6Y CAK CAL CAQ 120.510 1.87 +G6Y CAM CAL CAQ 118.980 1.50 +G6Y CAL CAM CAN 121.759 1.50 +G6Y CAL CAM H14 119.151 1.50 +G6Y CAN CAM H14 119.090 1.50 +G6Y CAL CAQ CAP 120.001 1.50 +G6Y CAL CAQ H15 119.927 1.50 +G6Y CAP CAQ H15 120.072 1.50 +G6Y CAQ CAP CAO 120.175 1.50 +G6Y CAQ CAP OAX 120.083 3.00 +G6Y CAO CAP OAX 119.741 3.00 +G6Y CAP OAX CAY 117.513 1.50 +G6Y OAX CAY H16 109.437 1.50 +G6Y OAX CAY H17 109.437 1.50 +G6Y OAX CAY H18 109.437 1.50 +G6Y H16 CAY H17 109.501 1.55 +G6Y H16 CAY H18 109.501 1.55 +G6Y H17 CAY H18 109.501 1.55 +G6Y CAN CAO CAP 120.238 1.50 +G6Y CAN CAO H19 119.899 1.50 +G6Y CAP CAO H19 119.863 1.50 +G6Y CAM CAN CAR 121.021 1.50 +G6Y CAM CAN CAO 118.847 1.70 +G6Y CAR CAN CAO 120.132 3.00 +G6Y CAS CAR CAN 121.108 1.50 +G6Y CAS CAR CAW 117.783 1.50 +G6Y CAN CAR CAW 121.108 1.50 +G6Y CAT CAS CAR 121.192 1.50 +G6Y CAT CAS H20 119.393 1.50 +G6Y CAR CAS H20 119.416 1.50 +G6Y CAS CAT CAU 120.278 1.50 +G6Y CAS CAT H21 119.733 1.50 +G6Y CAU CAT H21 119.989 1.50 +G6Y CAT CAU CAZ 120.361 1.50 +G6Y CAT CAU CAV 119.277 1.50 +G6Y CAZ CAU CAV 120.361 1.50 +G6Y OBB CAZ CAU 117.818 1.93 +G6Y OBB CAZ OBA 124.364 2.43 +G6Y CAU CAZ OBA 117.818 1.93 +G6Y CAU CAV CAW 120.278 1.50 +G6Y CAU CAV H23 119.989 1.50 +G6Y CAW CAV H23 119.733 1.50 +G6Y CAR CAW CAV 121.192 1.50 +G6Y CAR CAW H24 119.416 1.50 +G6Y CAV CAW H24 119.393 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -250,36 +311,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -G6Y const_sp2_sp2_4 CBD C4 C5 CAI 0.000 5.0 2 -G6Y const_60 CBD C4 N3 C2 180.000 10.0 2 -G6Y sp2_sp3_8 C5 C4 CBD CBE -90.000 10.0 6 -G6Y other_tor_1 C5 CAI CAJ CAK 180.000 10.0 1 -G6Y sp3_sp3_1 CAJ CAK CBC H11 180.000 10.0 3 -G6Y sp2_sp3_1 CAM CAL CAK CBC 150.000 10.0 6 -G6Y const_17 CAK CAL CAM CAN 180.000 10.0 2 -G6Y const_57 CAK CAL CAQ CAP 180.000 10.0 2 -G6Y const_20 CAL CAM CAN CAR 180.000 10.0 2 -G6Y const_33 OAX CAP CAQ CAL 180.000 10.0 2 -G6Y sp2_sp2_13 CAQ CAP OAX CAY 180.000 5.0 2 -G6Y const_28 CAN CAO CAP OAX 180.000 10.0 2 -G6Y sp3_sp3_20 H16 CAY OAX CAP -60.000 10.0 3 -G6Y other_tor_2 CAJ CAI C5 C6 90.000 10.0 1 -G6Y const_sp2_sp2_8 CAI C5 C6 NAH 0.000 5.0 2 -G6Y const_23 CAM CAN CAO CAP 0.000 10.0 2 -G6Y sp2_sp2_9 CAM CAN CAR CAS 180.000 5.0 2 -G6Y const_37 CAN CAR CAS CAT 180.000 10.0 2 -G6Y const_61 CAS CAR CAW CAV 0.000 10.0 2 -G6Y const_39 CAR CAS CAT CAU 0.000 10.0 2 -G6Y const_44 CAS CAT CAU CAZ 180.000 10.0 2 -G6Y sp2_sp2_15 CAT CAU CAZ OBB 180.000 5.0 2 -G6Y const_49 CAZ CAU CAV CAW 180.000 10.0 2 -G6Y const_51 CAU CAV CAW CAR 0.000 10.0 2 -G6Y const_10 NAH C6 N1 C2 180.000 10.0 2 -G6Y sp2_sp2_3 N1 C6 NAH H8 0.000 5.0 2 -G6Y const_12 NAG C2 N1 C6 180.000 10.0 2 -G6Y const_14 NAG C2 N3 C4 180.000 10.0 2 -G6Y sp3_sp3_10 C4 CBD CBE H1 180.000 10.0 3 -G6Y sp2_sp2_5 N1 C2 NAG H6 180.000 5.0 2 +G6Y const_0 CBD C4 C5 CAI 0.000 0.0 1 +G6Y const_1 CBD C4 N3 C2 180.000 0.0 1 +G6Y sp2_sp3_1 C5 C4 CBD CBE -90.000 20.0 6 +G6Y sp3_sp3_1 CAJ CAK CBC H11 180.000 10.0 3 +G6Y sp2_sp3_2 CAM CAL CAK CBC 150.000 20.0 6 +G6Y const_2 CAK CAL CAM CAN 180.000 0.0 1 +G6Y const_3 CAK CAL CAQ CAP 180.000 0.0 1 +G6Y const_4 CAL CAM CAN CAR 180.000 0.0 1 +G6Y const_5 OAX CAP CAQ CAL 180.000 0.0 1 +G6Y sp2_sp2_1 CAQ CAP OAX CAY 180.000 5.0 2 +G6Y const_6 CAN CAO CAP OAX 180.000 0.0 1 +G6Y sp2_sp3_3 H16 CAY OAX CAP -60.000 20.0 3 +G6Y const_7 CAI C5 C6 NAH 0.000 0.0 1 +G6Y const_8 CAM CAN CAO CAP 0.000 0.0 1 +G6Y sp2_sp2_2 CAM CAN CAR CAS 180.000 5.0 2 +G6Y const_9 CAN CAR CAS CAT 180.000 0.0 1 +G6Y const_10 CAS CAR CAW CAV 0.000 0.0 1 +G6Y const_11 CAR CAS CAT CAU 0.000 0.0 1 +G6Y const_12 CAS CAT CAU CAZ 180.000 0.0 1 +G6Y sp2_sp2_3 CAT CAU CAZ OBB 180.000 5.0 2 +G6Y const_13 CAZ CAU CAV CAW 180.000 0.0 1 +G6Y const_14 CAU CAV CAW CAR 0.000 0.0 1 +G6Y const_15 NAH C6 N1 C2 180.000 0.0 1 +G6Y sp2_sp2_4 N1 C6 NAH H8 0.000 5.0 2 +G6Y const_16 NAG C2 N1 C6 180.000 0.0 1 +G6Y const_17 NAG C2 N3 C4 180.000 0.0 1 +G6Y sp3_sp3_2 C4 CBD CBE H1 180.000 10.0 3 +G6Y sp2_sp2_5 N1 C2 NAG H6 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -288,77 +348,104 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -G6Y chir_1 CAK CAJ CAL CBC negative +G6Y chir_1 CAK CAJ CAL CBC negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -G6Y plan-1 C2 0.020 -G6Y plan-1 C4 0.020 -G6Y plan-1 C5 0.020 -G6Y plan-1 C6 0.020 -G6Y plan-1 CAI 0.020 -G6Y plan-1 CBD 0.020 -G6Y plan-1 N1 0.020 -G6Y plan-1 N3 0.020 -G6Y plan-1 NAG 0.020 -G6Y plan-1 NAH 0.020 -G6Y plan-2 CAK 0.020 -G6Y plan-2 CAL 0.020 -G6Y plan-2 CAM 0.020 -G6Y plan-2 CAN 0.020 -G6Y plan-2 CAO 0.020 -G6Y plan-2 CAP 0.020 -G6Y plan-2 CAQ 0.020 -G6Y plan-2 CAR 0.020 -G6Y plan-2 H14 0.020 -G6Y plan-2 H15 0.020 -G6Y plan-2 H19 0.020 -G6Y plan-2 OAX 0.020 -G6Y plan-3 CAN 0.020 -G6Y plan-3 CAR 0.020 -G6Y plan-3 CAS 0.020 -G6Y plan-3 CAT 0.020 -G6Y plan-3 CAU 0.020 -G6Y plan-3 CAV 0.020 -G6Y plan-3 CAW 0.020 -G6Y plan-3 CAZ 0.020 -G6Y plan-3 H20 0.020 -G6Y plan-3 H21 0.020 -G6Y plan-3 H23 0.020 -G6Y plan-3 H24 0.020 -G6Y plan-4 C2 0.020 -G6Y plan-4 H6 0.020 -G6Y plan-4 H7 0.020 -G6Y plan-4 NAG 0.020 -G6Y plan-5 C6 0.020 -G6Y plan-5 H8 0.020 -G6Y plan-5 H9 0.020 -G6Y plan-5 NAH 0.020 -G6Y plan-6 CAU 0.020 -G6Y plan-6 CAZ 0.020 -G6Y plan-6 OBA 0.020 -G6Y plan-6 OBB 0.020 +G6Y plan-1 C2 0.020 +G6Y plan-1 C4 0.020 +G6Y plan-1 C5 0.020 +G6Y plan-1 C6 0.020 +G6Y plan-1 CAI 0.020 +G6Y plan-1 CBD 0.020 +G6Y plan-1 N1 0.020 +G6Y plan-1 N3 0.020 +G6Y plan-1 NAG 0.020 +G6Y plan-1 NAH 0.020 +G6Y plan-2 CAK 0.020 +G6Y plan-2 CAL 0.020 +G6Y plan-2 CAM 0.020 +G6Y plan-2 CAN 0.020 +G6Y plan-2 CAO 0.020 +G6Y plan-2 CAP 0.020 +G6Y plan-2 CAQ 0.020 +G6Y plan-2 CAR 0.020 +G6Y plan-2 H14 0.020 +G6Y plan-2 H15 0.020 +G6Y plan-2 H19 0.020 +G6Y plan-2 OAX 0.020 +G6Y plan-3 CAN 0.020 +G6Y plan-3 CAR 0.020 +G6Y plan-3 CAS 0.020 +G6Y plan-3 CAT 0.020 +G6Y plan-3 CAU 0.020 +G6Y plan-3 CAV 0.020 +G6Y plan-3 CAW 0.020 +G6Y plan-3 CAZ 0.020 +G6Y plan-3 H20 0.020 +G6Y plan-3 H21 0.020 +G6Y plan-3 H23 0.020 +G6Y plan-3 H24 0.020 +G6Y plan-4 C2 0.020 +G6Y plan-4 H6 0.020 +G6Y plan-4 H7 0.020 +G6Y plan-4 NAG 0.020 +G6Y plan-5 C6 0.020 +G6Y plan-5 H8 0.020 +G6Y plan-5 H9 0.020 +G6Y plan-5 NAH 0.020 +G6Y plan-6 CAU 0.020 +G6Y plan-6 CAZ 0.020 +G6Y plan-6 OBA 0.020 +G6Y plan-6 OBB 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +G6Y ring-1 C4 YES +G6Y ring-1 C5 YES +G6Y ring-1 C6 YES +G6Y ring-1 N1 YES +G6Y ring-1 N3 YES +G6Y ring-1 C2 YES +G6Y ring-2 CAL YES +G6Y ring-2 CAM YES +G6Y ring-2 CAQ YES +G6Y ring-2 CAP YES +G6Y ring-2 CAO YES +G6Y ring-2 CAN YES +G6Y ring-3 CAR YES +G6Y ring-3 CAS YES +G6Y ring-3 CAT YES +G6Y ring-3 CAU YES +G6Y ring-3 CAV YES +G6Y ring-3 CAW YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -G6Y SMILES ACDLabs 12.01 c1(nc(nc(c1C#CC(c2cc(cc(c2)OC)c3ccc(cc3)C(O)=O)C)N)N)CC -G6Y InChI InChI 1.03 InChI=1S/C24H24N4O3/c1-4-21-20(22(25)28-24(26)27-21)10-5-14(2)17-11-18(13-19(12-17)31-3)15-6-8-16(9-7-15)23(29)30/h6-9,11-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28)/t14-/m0/s1 -G6Y InChIKey InChI 1.03 OKJCHFXBCVXSIZ-AWEZNQCLSA-N -G6Y SMILES_CANONICAL CACTVS 3.385 CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(OC)cc(c2)c3ccc(cc3)C(O)=O -G6Y SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(OC)cc(c2)c3ccc(cc3)C(O)=O -G6Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(cc(c2)OC)c3ccc(cc3)C(=O)O -G6Y SMILES "OpenEye OEToolkits" 2.0.6 CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc(c2)OC)c3ccc(cc3)C(=O)O +G6Y SMILES ACDLabs 12.01 "c1(nc(nc(c1C#CC(c2cc(cc(c2)OC)c3ccc(cc3)C(O)=O)C)N)N)CC" +G6Y InChI InChI 1.03 "InChI=1S/C24H24N4O3/c1-4-21-20(22(25)28-24(26)27-21)10-5-14(2)17-11-18(13-19(12-17)31-3)15-6-8-16(9-7-15)23(29)30/h6-9,11-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28)/t14-/m0/s1" +G6Y InChIKey InChI 1.03 OKJCHFXBCVXSIZ-AWEZNQCLSA-N +G6Y SMILES_CANONICAL CACTVS 3.385 "CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(OC)cc(c2)c3ccc(cc3)C(O)=O" +G6Y SMILES CACTVS 3.385 "CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(OC)cc(c2)c3ccc(cc3)C(O)=O" +G6Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(cc(c2)OC)c3ccc(cc3)C(=O)O" +G6Y SMILES "OpenEye OEToolkits" 2.0.6 "CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc(c2)OC)c3ccc(cc3)C(=O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -G6Y acedrg 243 "dictionary generator" -G6Y acedrg_database 11 "data source" -G6Y rdkit 2017.03.2 "Chemoinformatics tool" -G6Y refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +G6Y acedrg 326 "dictionary generator" +G6Y acedrg_database 12 "data source" +G6Y rdkit 2023.03.3 "Chemoinformatics tool" +G6Y servalcat 0.4.120 'optimization tool' diff --git a/g/G7V.cif b/g/G7V.cif index fcec9998e..f11480b51 100644 --- a/g/G7V.cif +++ b/g/G7V.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,130 +7,186 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -G7V G7V 4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile NON-POLYMER 49 28 . -# +G7V G7V "4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile" NON-POLYMER 49 28 . + data_comp_G7V -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -G7V C1 C CR15 0 21.772 70.782 39.267 -G7V C2 C CR15 0 22.739 71.300 40.089 -G7V C10 C CH1 0 17.329 66.680 41.354 -G7V C11 C CH2 0 16.930 65.335 40.745 -G7V C12 C CH1 0 16.240 65.419 39.367 -G7V C13 C CSP 0 17.323 68.998 47.534 -G7V C15 C C 0 15.484 67.187 37.795 -G7V C16 C CH3 0 14.894 68.547 37.981 -G7V O17 O O 0 15.127 66.484 36.852 -G7V C19 C CR66 0 18.049 67.540 40.335 -G7V C20 C CR16 0 19.180 68.326 40.679 -G7V C21 C CR16 0 18.261 68.329 38.055 -G7V C22 C CR16 0 19.358 69.093 38.409 -G7V C24 C CR5 0 21.010 69.926 40.077 -G7V C01 C CH3 0 16.669 64.286 38.445 -G7V C03 C CR6 0 17.522 68.364 46.256 -G7V C04 C CR16 0 18.026 67.065 46.190 -G7V C05 C CR16 0 18.217 66.455 44.967 -G7V C06 C CR16 0 17.212 69.045 45.079 -G7V C07 C CR16 0 17.404 68.440 43.853 -G7V C08 C CR6 0 17.902 67.129 43.779 -G7V C18 C CR66 0 17.603 67.544 39.007 -G7V C23 C CR6 0 19.836 69.103 39.721 -G7V N01 N NR6 0 16.447 66.746 38.693 -G7V N09 N NH1 0 18.120 66.479 42.567 -G7V N14 N NSP 0 17.168 69.542 48.534 -G7V N3 N NRD5 0 21.495 69.930 41.331 -G7V N4 N NR5 0 22.549 70.776 41.307 -G7V H1 H H 0 21.646 70.963 38.348 -G7V H2 H H 0 23.417 71.914 39.845 -G7V H3 H H 0 16.498 67.142 41.600 -G7V H5 H H 0 17.736 64.781 40.659 -G7V H4 H H 0 16.325 64.875 41.365 -G7V H6 H H 0 15.264 65.328 39.518 -G7V H7 H H 0 15.024 68.837 38.895 -G7V H9 H H 0 13.947 68.518 37.785 -G7V H8 H H 0 15.327 69.171 37.381 -G7V H10 H H 0 19.492 68.323 41.572 -G7V H11 H H 0 17.960 68.341 37.163 -G7V H12 H H 0 19.783 69.605 37.760 -G7V H13 H H 0 16.796 63.473 38.962 -G7V H14 H H 0 17.503 64.521 38.006 -G7V H15 H H 0 15.984 64.134 37.775 -G7V H16 H H 0 18.237 66.598 46.980 -G7V H17 H H 0 18.557 65.578 44.928 -G7V H18 H H 0 16.872 69.922 45.115 -G7V H19 H H 0 17.192 68.905 43.064 -G7V H20 H H 0 18.773 65.920 42.535 -G7V H21 H H 0 23.047 70.951 42.028 +G7V C1 C1 C CR15 0 4.465 -0.873 2.165 +G7V C2 C2 C CR15 0 4.985 -2.129 2.337 +G7V C10 C3 C CH1 0 -1.062 0.224 -0.915 +G7V C11 C4 C CH2 0 -1.230 1.176 -2.103 +G7V C12 C5 C CH1 0 -0.984 2.653 -1.773 +G7V C13 C6 C CSP 0 -3.304 -5.731 1.244 +G7V C15 C7 C C 0 -1.006 3.845 0.496 +G7V C16 C8 C CH3 0 -1.878 4.975 0.021 +G7V O17 O1 O O 0 -0.758 3.796 1.689 +G7V C19 C9 C CR66 0 0.218 0.543 -0.146 +G7V C20 C10 C CR16 0 1.140 -0.404 0.290 +G7V C21 C11 C CR16 0 1.578 2.270 0.847 +G7V C22 C12 C CR16 0 2.488 1.327 1.254 +G7V C24 C13 C CR5 0 3.266 -1.051 1.456 +G7V C01 C14 C CH3 0 0.014 3.324 -2.705 +G7V C03 C15 C CR6 0 -2.771 -4.553 0.610 +G7V C04 C16 C CR16 0 -2.713 -3.351 1.305 +G7V C05 C17 C CR16 0 -2.202 -2.221 0.707 +G7V C06 C18 C CR16 0 -2.312 -4.613 -0.701 +G7V C07 C19 C CR16 0 -1.799 -3.491 -1.313 +G7V C08 C20 C CR6 0 -1.738 -2.259 -0.628 +G7V C18 C21 C CR66 0 0.456 1.901 0.097 +G7V C23 C22 C CR6 0 2.288 -0.042 0.995 +G7V N01 N1 N NH0 0 -0.554 2.831 -0.344 +G7V N09 N2 N NH1 0 -1.191 -1.174 -1.341 +G7V N14 N3 N NSP 0 -3.727 -6.666 1.746 +G7V N3 N4 N N20 0 3.078 -2.360 1.214 +G7V N4 N5 N NH1 0 4.139 -2.992 1.762 +G7V H1 H1 H H 0 4.838 -0.054 2.464 +G7V H2 H2 H H 0 5.792 -2.354 2.780 +G7V H3 H3 H H 0 -1.811 0.410 -0.306 +G7V H5 H5 H H 0 -0.620 0.896 -2.816 +G7V H4 H4 H H 0 -2.139 1.086 -2.448 +G7V H6 H6 H H 0 -1.855 3.114 -1.897 +G7V H7 H7 H H 0 -2.024 5.599 0.748 +G7V H9 H9 H H 0 -2.734 4.626 -0.273 +G7V H8 H8 H H 0 -1.447 5.437 -0.713 +G7V H10 H10 H H 0 0.983 -1.315 0.104 +G7V H11 H11 H H 0 1.752 3.179 1.019 +G7V H12 H12 H H 0 3.255 1.606 1.728 +G7V H13 H13 H H 0 -0.296 3.253 -3.625 +G7V H14 H14 H H 0 0.881 2.893 -2.623 +G7V H15 H15 H H 0 0.099 4.263 -2.467 +G7V H16 H16 H H 0 -3.023 -3.304 2.196 +G7V H17 H17 H H 0 -2.172 -1.415 1.193 +G7V H18 H18 H H 0 -2.349 -5.426 -1.180 +G7V H19 H19 H H 0 -1.494 -3.546 -2.202 +G7V H20 H20 H H 0 -0.860 -1.359 -2.129 +G7V H21 H21 H H 0 4.240 -3.880 1.730 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +G7V C1 C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>} +G7V C2 C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H){1|C<3>} +G7V C10 C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NC[6a]H)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>} +G7V C11 C[6](C[6]C[6,6a]HN)(C[6]N[6]CH)(H)2{3|C<3>} +G7V C12 C[6](N[6]C[6,6a]C)(C[6]C[6]HH)(CH3)(H){1|H<1>,1|N<3>,2|C<3>} +G7V C13 C(C[6a]C[6a]2)(N) +G7V C15 C(N[6]C[6,6a]C[6])(CH3)(O) +G7V C16 C(CN[6]O)(H)3 +G7V O17 O(CN[6]C) +G7V C19 C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(C[6]C[6]HN){1|C<4>,3|C<3>,3|H<1>} +G7V C20 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[5a]C[6a])(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>,2|N<3>} +G7V C21 C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(H){2|C<4>,3|C<3>} +G7V C22 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6,6a]H)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +G7V C24 C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|C<3>,4|H<1>} +G7V C01 C(C[6]C[6]N[6]H)(H)3 +G7V C03 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +G7V C04 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +G7V C05 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +G7V C06 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +G7V C07 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +G7V C08 C[6a](C[6a]C[6a]H)2(NC[6]H){1|C<3>,2|H<1>} +G7V C18 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(N[6]C[6]C){1|C<3>,1|N<3>,2|C<4>,4|H<1>} +G7V C23 C[6a](C[5a]C[5a]N[5a])(C[6a]C[6,6a]H)(C[6a]C[6a]H){1|C<4>,1|N<3>,2|C<3>,2|H<1>} +G7V N01 N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CCO){1|C<4>,2|C<3>,3|H<1>} +G7V N09 N(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(H) +G7V N14 N(CC[6a]) +G7V N3 N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){2|C<3>,2|H<1>} +G7V N4 N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>} +G7V H1 H(C[5a]C[5a]2) +G7V H2 H(C[5a]C[5a]N[5a]) +G7V H3 H(C[6]C[6,6a]C[6]N) +G7V H5 H(C[6]C[6]2H) +G7V H4 H(C[6]C[6]2H) +G7V H6 H(C[6]C[6]N[6]C) +G7V H7 H(CCHH) +G7V H9 H(CCHH) +G7V H8 H(CCHH) +G7V H10 H(C[6a]C[6,6a]C[6a]) +G7V H11 H(C[6a]C[6,6a]C[6a]) +G7V H12 H(C[6a]C[6a]2) +G7V H13 H(CC[6]HH) +G7V H14 H(CC[6]HH) +G7V H15 H(CC[6]HH) +G7V H16 H(C[6a]C[6a]2) +G7V H17 H(C[6a]C[6a]2) +G7V H18 H(C[6a]C[6a]2) +G7V H19 H(C[6a]C[6a]2) +G7V H20 H(NC[6a]C[6]) +G7V H21 H(N[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -G7V C15 C16 SINGLE n 1.491 0.0146 1.491 0.0146 -G7V C15 O17 DOUBLE n 1.229 0.0164 1.229 0.0164 -G7V C12 C01 SINGLE n 1.521 0.0100 1.521 0.0100 -G7V C15 N01 SINGLE n 1.373 0.0181 1.373 0.0181 -G7V C21 C22 DOUBLE y 1.379 0.0100 1.379 0.0100 -G7V C21 C18 SINGLE y 1.393 0.0100 1.393 0.0100 -G7V C22 C23 SINGLE y 1.391 0.0100 1.391 0.0100 -G7V C18 N01 SINGLE n 1.433 0.0100 1.433 0.0100 -G7V C12 N01 SINGLE n 1.484 0.0152 1.484 0.0152 -G7V C19 C18 DOUBLE y 1.399 0.0100 1.399 0.0100 -G7V C11 C12 SINGLE n 1.530 0.0138 1.530 0.0138 -G7V C1 C24 SINGLE y 1.402 0.0100 1.402 0.0100 -G7V C1 C2 DOUBLE y 1.371 0.0100 1.371 0.0100 -G7V C24 C23 SINGLE n 1.472 0.0100 1.472 0.0100 -G7V C20 C23 DOUBLE y 1.391 0.0100 1.391 0.0100 -G7V C24 N3 DOUBLE y 1.342 0.0100 1.342 0.0100 -G7V C2 N4 SINGLE y 1.340 0.0100 1.340 0.0100 -G7V C19 C20 SINGLE y 1.397 0.0200 1.397 0.0200 -G7V C10 C19 SINGLE n 1.513 0.0100 1.513 0.0100 -G7V C10 C11 SINGLE n 1.528 0.0100 1.528 0.0100 -G7V N3 N4 SINGLE y 1.352 0.0100 1.352 0.0100 -G7V C10 N09 SINGLE n 1.458 0.0106 1.458 0.0106 -G7V C08 N09 SINGLE n 1.387 0.0122 1.387 0.0122 -G7V C07 C08 DOUBLE y 1.395 0.0124 1.395 0.0124 -G7V C06 C07 SINGLE y 1.377 0.0100 1.377 0.0100 -G7V C05 C08 SINGLE y 1.395 0.0124 1.395 0.0124 -G7V C03 C06 DOUBLE y 1.392 0.0100 1.392 0.0100 -G7V C04 C05 DOUBLE y 1.377 0.0100 1.377 0.0100 -G7V C03 C04 SINGLE y 1.392 0.0100 1.392 0.0100 -G7V C13 C03 SINGLE n 1.441 0.0112 1.441 0.0112 -G7V C13 N14 TRIPLE n 1.149 0.0200 1.149 0.0200 -G7V C1 H1 SINGLE n 1.082 0.0130 0.945 0.0100 -G7V C2 H2 SINGLE n 1.082 0.0130 0.947 0.0135 -G7V C10 H3 SINGLE n 1.089 0.0100 0.983 0.0200 -G7V C11 H5 SINGLE n 1.089 0.0100 0.981 0.0170 -G7V C11 H4 SINGLE n 1.089 0.0100 0.981 0.0170 -G7V C12 H6 SINGLE n 1.089 0.0100 0.991 0.0179 -G7V C16 H7 SINGLE n 1.089 0.0100 0.968 0.0151 -G7V C16 H9 SINGLE n 1.089 0.0100 0.968 0.0151 -G7V C16 H8 SINGLE n 1.089 0.0100 0.968 0.0151 -G7V C20 H10 SINGLE n 1.082 0.0130 0.949 0.0196 -G7V C21 H11 SINGLE n 1.082 0.0130 0.942 0.0164 -G7V C22 H12 SINGLE n 1.082 0.0130 0.930 0.0100 -G7V C01 H13 SINGLE n 1.089 0.0100 0.971 0.0171 -G7V C01 H14 SINGLE n 1.089 0.0100 0.971 0.0171 -G7V C01 H15 SINGLE n 1.089 0.0100 0.971 0.0171 -G7V C04 H16 SINGLE n 1.082 0.0130 0.941 0.0168 -G7V C05 H17 SINGLE n 1.082 0.0130 0.941 0.0138 -G7V C06 H18 SINGLE n 1.082 0.0130 0.941 0.0168 -G7V C07 H19 SINGLE n 1.082 0.0130 0.941 0.0138 -G7V N09 H20 SINGLE n 1.016 0.0100 0.860 0.0200 -G7V N4 H21 SINGLE n 1.016 0.0100 0.894 0.0200 +G7V C15 C16 SINGLE n 1.497 0.0100 1.497 0.0100 +G7V C15 O17 DOUBLE n 1.218 0.0100 1.218 0.0100 +G7V C12 C01 SINGLE n 1.516 0.0100 1.516 0.0100 +G7V C15 N01 SINGLE n 1.370 0.0100 1.370 0.0100 +G7V C21 C22 DOUBLE y 1.372 0.0148 1.372 0.0148 +G7V C21 C18 SINGLE y 1.395 0.0100 1.395 0.0100 +G7V C22 C23 SINGLE y 1.404 0.0148 1.404 0.0148 +G7V C18 N01 SINGLE n 1.428 0.0100 1.428 0.0100 +G7V C12 N01 SINGLE n 1.482 0.0108 1.482 0.0108 +G7V C19 C18 DOUBLE y 1.397 0.0100 1.397 0.0100 +G7V C11 C12 SINGLE n 1.525 0.0100 1.525 0.0100 +G7V C1 C24 SINGLE y 1.401 0.0100 1.401 0.0100 +G7V C1 C2 DOUBLE y 1.371 0.0100 1.371 0.0100 +G7V C24 C23 SINGLE n 1.471 0.0100 1.471 0.0100 +G7V C20 C23 DOUBLE y 1.392 0.0103 1.392 0.0103 +G7V C24 N3 DOUBLE y 1.342 0.0100 1.342 0.0100 +G7V C2 N4 SINGLE y 1.340 0.0111 1.340 0.0111 +G7V C19 C20 SINGLE y 1.390 0.0100 1.390 0.0100 +G7V C10 C19 SINGLE n 1.512 0.0166 1.512 0.0166 +G7V C10 C11 SINGLE n 1.528 0.0100 1.528 0.0100 +G7V N3 N4 SINGLE y 1.352 0.0100 1.352 0.0100 +G7V C10 N09 SINGLE n 1.452 0.0134 1.452 0.0134 +G7V C08 N09 SINGLE n 1.395 0.0113 1.395 0.0113 +G7V C07 C08 DOUBLE y 1.407 0.0100 1.407 0.0100 +G7V C06 C07 SINGLE y 1.377 0.0100 1.377 0.0100 +G7V C05 C08 SINGLE y 1.407 0.0100 1.407 0.0100 +G7V C03 C06 DOUBLE y 1.392 0.0100 1.392 0.0100 +G7V C04 C05 DOUBLE y 1.377 0.0100 1.377 0.0100 +G7V C03 C04 SINGLE y 1.392 0.0100 1.392 0.0100 +G7V C13 C03 SINGLE n 1.440 0.0107 1.440 0.0107 +G7V C13 N14 TRIPLE n 1.143 0.0104 1.143 0.0104 +G7V C1 H1 SINGLE n 1.085 0.0150 0.948 0.0141 +G7V C2 H2 SINGLE n 1.085 0.0150 0.947 0.0127 +G7V C10 H3 SINGLE n 1.092 0.0100 0.983 0.0100 +G7V C11 H5 SINGLE n 1.092 0.0100 0.977 0.0193 +G7V C11 H4 SINGLE n 1.092 0.0100 0.977 0.0193 +G7V C12 H6 SINGLE n 1.092 0.0100 0.994 0.0100 +G7V C16 H7 SINGLE n 1.092 0.0100 0.969 0.0158 +G7V C16 H9 SINGLE n 1.092 0.0100 0.969 0.0158 +G7V C16 H8 SINGLE n 1.092 0.0100 0.969 0.0158 +G7V C20 H10 SINGLE n 1.085 0.0150 0.945 0.0189 +G7V C21 H11 SINGLE n 1.085 0.0150 0.942 0.0107 +G7V C22 H12 SINGLE n 1.085 0.0150 0.944 0.0135 +G7V C01 H13 SINGLE n 1.092 0.0100 0.972 0.0150 +G7V C01 H14 SINGLE n 1.092 0.0100 0.972 0.0150 +G7V C01 H15 SINGLE n 1.092 0.0100 0.972 0.0150 +G7V C04 H16 SINGLE n 1.085 0.0150 0.944 0.0152 +G7V C05 H17 SINGLE n 1.085 0.0150 0.942 0.0140 +G7V C06 H18 SINGLE n 1.085 0.0150 0.944 0.0152 +G7V C07 H19 SINGLE n 1.085 0.0150 0.942 0.0140 +G7V N09 H20 SINGLE n 1.013 0.0120 0.872 0.0171 +G7V N4 H21 SINGLE n 1.013 0.0120 0.894 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -139,95 +194,96 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -G7V C24 C1 C2 105.192 1.50 -G7V C24 C1 H1 127.365 1.50 -G7V C2 C1 H1 127.443 1.50 -G7V C1 C2 N4 107.336 1.50 -G7V C1 C2 H2 126.514 1.50 -G7V N4 C2 H2 126.151 1.50 -G7V C19 C10 C11 111.817 1.50 -G7V C19 C10 N09 111.059 1.50 -G7V C19 C10 H3 107.562 1.50 -G7V C11 C10 N09 111.357 1.50 -G7V C11 C10 H3 107.273 1.50 -G7V N09 C10 H3 107.675 1.50 -G7V C12 C11 C10 112.770 1.97 -G7V C12 C11 H5 109.109 1.50 -G7V C12 C11 H4 109.109 1.50 -G7V C10 C11 H5 109.494 1.50 -G7V C10 C11 H4 109.494 1.50 -G7V H5 C11 H4 108.019 1.50 -G7V C01 C12 N01 110.271 2.01 -G7V C01 C12 C11 112.067 1.51 -G7V C01 C12 H6 108.008 1.50 -G7V N01 C12 C11 110.160 1.50 -G7V N01 C12 H6 106.799 1.50 -G7V C11 C12 H6 108.177 1.59 -G7V C03 C13 N14 177.968 1.50 -G7V C16 C15 O17 120.682 1.50 -G7V C16 C15 N01 118.460 1.50 -G7V O17 C15 N01 120.858 1.50 -G7V C15 C16 H7 109.477 1.50 -G7V C15 C16 H9 109.477 1.50 -G7V C15 C16 H8 109.477 1.50 -G7V H7 C16 H9 109.352 1.50 -G7V H7 C16 H8 109.352 1.50 -G7V H9 C16 H8 109.352 1.50 -G7V C18 C19 C20 119.082 1.50 -G7V C18 C19 C10 120.491 1.50 -G7V C20 C19 C10 120.427 1.50 -G7V C23 C20 C19 121.000 1.51 -G7V C23 C20 H10 119.684 1.50 -G7V C19 C20 H10 119.317 1.50 -G7V C22 C21 C18 120.153 1.50 -G7V C22 C21 H11 119.776 1.50 -G7V C18 C21 H11 120.071 1.50 -G7V C21 C22 C23 120.464 1.50 -G7V C21 C22 H12 119.841 1.50 -G7V C23 C22 H12 119.695 1.50 -G7V C1 C24 C23 129.397 1.50 -G7V C1 C24 N3 110.341 1.50 -G7V C23 C24 N3 120.262 1.50 -G7V C12 C01 H13 109.597 1.50 -G7V C12 C01 H14 109.597 1.50 -G7V C12 C01 H15 109.597 1.50 -G7V H13 C01 H14 109.356 1.50 -G7V H13 C01 H15 109.356 1.50 -G7V H14 C01 H15 109.356 1.50 -G7V C06 C03 C04 120.072 1.50 -G7V C06 C03 C13 119.964 1.50 -G7V C04 C03 C13 119.964 1.50 -G7V C05 C04 C03 120.228 1.50 -G7V C05 C04 H16 119.505 1.50 -G7V C03 C04 H16 120.267 1.50 -G7V C08 C05 C04 120.152 1.50 -G7V C08 C05 H17 119.784 1.50 -G7V C04 C05 H17 120.065 1.50 -G7V C07 C06 C03 120.228 1.50 -G7V C07 C06 H18 119.505 1.50 -G7V C03 C06 H18 120.267 1.50 -G7V C08 C07 C06 120.152 1.50 -G7V C08 C07 H19 119.784 1.50 -G7V C06 C07 H19 120.065 1.50 -G7V N09 C08 C07 120.416 2.49 -G7V N09 C08 C05 120.416 2.49 -G7V C07 C08 C05 119.169 1.50 -G7V C21 C18 N01 121.948 1.50 -G7V C21 C18 C19 120.162 1.50 -G7V N01 C18 C19 117.890 1.50 -G7V C22 C23 C24 120.457 1.50 -G7V C22 C23 C20 119.139 1.50 -G7V C24 C23 C20 120.404 1.61 -G7V C15 N01 C18 122.375 2.53 -G7V C15 N01 C12 120.280 3.00 -G7V C18 N01 C12 117.345 3.00 -G7V C10 N09 C08 122.727 2.33 -G7V C10 N09 H20 119.164 1.50 -G7V C08 N09 H20 118.109 1.50 -G7V C24 N3 N4 105.150 1.50 -G7V C2 N4 N3 111.981 1.50 -G7V C2 N4 H21 125.232 2.28 -G7V N3 N4 H21 122.787 2.17 +G7V C24 C1 C2 105.333 1.50 +G7V C24 C1 H1 127.350 1.50 +G7V C2 C1 H1 127.317 1.50 +G7V C1 C2 N4 107.298 1.50 +G7V C1 C2 H2 126.825 2.42 +G7V N4 C2 H2 125.885 2.17 +G7V C19 C10 C11 111.478 2.44 +G7V C19 C10 N09 112.022 3.00 +G7V C19 C10 H3 107.645 1.53 +G7V C11 C10 N09 111.237 1.50 +G7V C11 C10 H3 107.336 1.50 +G7V N09 C10 H3 107.859 1.50 +G7V C12 C11 C10 114.052 1.50 +G7V C12 C11 H5 109.115 1.50 +G7V C12 C11 H4 109.115 1.50 +G7V C10 C11 H5 109.474 1.50 +G7V C10 C11 H4 109.474 1.50 +G7V H5 C11 H4 108.004 1.50 +G7V C01 C12 N01 110.559 1.50 +G7V C01 C12 C11 113.003 2.22 +G7V C01 C12 H6 108.180 1.50 +G7V N01 C12 C11 107.791 3.00 +G7V N01 C12 H6 108.159 1.50 +G7V C11 C12 H6 108.171 1.50 +G7V C03 C13 N14 180.000 3.00 +G7V C16 C15 O17 120.269 1.50 +G7V C16 C15 N01 118.830 1.50 +G7V O17 C15 N01 120.901 2.79 +G7V C15 C16 H7 109.464 1.50 +G7V C15 C16 H9 109.464 1.50 +G7V C15 C16 H8 109.464 1.50 +G7V H7 C16 H9 109.357 1.50 +G7V H7 C16 H8 109.357 1.50 +G7V H9 C16 H8 109.357 1.50 +G7V C18 C19 C20 119.182 1.50 +G7V C18 C19 C10 119.285 2.65 +G7V C20 C19 C10 121.533 2.77 +G7V C23 C20 C19 121.072 1.94 +G7V C23 C20 H10 119.479 1.50 +G7V C19 C20 H10 119.449 1.50 +G7V C22 C21 C18 120.100 1.50 +G7V C22 C21 H11 119.621 1.50 +G7V C18 C21 H11 120.279 1.50 +G7V C21 C22 C23 120.857 1.50 +G7V C21 C22 H12 119.493 1.50 +G7V C23 C22 H12 119.650 1.50 +G7V C1 C24 C23 129.361 1.52 +G7V C1 C24 N3 110.272 1.50 +G7V C23 C24 N3 120.367 1.90 +G7V C12 C01 H13 109.529 1.50 +G7V C12 C01 H14 109.529 1.50 +G7V C12 C01 H15 109.529 1.50 +G7V H13 C01 H14 109.376 1.50 +G7V H13 C01 H15 109.376 1.50 +G7V H14 C01 H15 109.376 1.50 +G7V C06 C03 C04 119.947 1.50 +G7V C06 C03 C13 120.027 1.50 +G7V C04 C03 C13 120.027 1.50 +G7V C05 C04 C03 120.390 1.50 +G7V C05 C04 H16 119.444 1.50 +G7V C03 C04 H16 120.165 1.50 +G7V C08 C05 C04 120.151 1.50 +G7V C08 C05 H17 119.798 1.50 +G7V C04 C05 H17 120.052 1.50 +G7V C07 C06 C03 120.390 1.50 +G7V C07 C06 H18 119.444 1.50 +G7V C03 C06 H18 120.165 1.50 +G7V C08 C07 C06 120.151 1.50 +G7V C08 C07 H19 119.798 1.50 +G7V C06 C07 H19 120.052 1.50 +G7V N09 C08 C07 120.514 3.00 +G7V N09 C08 C05 120.514 3.00 +G7V C07 C08 C05 118.971 1.50 +G7V C21 C18 N01 121.704 1.78 +G7V C21 C18 C19 120.122 1.62 +G7V N01 C18 C19 118.175 1.50 +G7V C22 C23 C24 120.647 1.59 +G7V C22 C23 C20 118.668 1.50 +G7V C24 C23 C20 120.685 2.38 +G7V C15 N01 C18 123.895 3.00 +G7V C15 N01 C12 119.194 3.00 +G7V C18 N01 C12 116.911 1.50 +G7V C10 N09 C08 124.448 1.92 +G7V C10 N09 H20 118.181 3.00 +G7V C08 N09 H20 117.371 3.00 +G7V C24 N3 N4 105.269 1.50 +G7V C2 N4 N3 111.821 1.50 +G7V C2 N4 H21 125.713 3.00 +G7V N3 N4 H21 122.466 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -238,35 +294,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -G7V const_53 C24 C1 C2 N4 0.000 10.0 2 -G7V const_42 C2 C1 C24 C23 180.000 10.0 2 -G7V const_37 C19 C20 C23 C22 0.000 10.0 2 -G7V const_29 C18 C21 C22 C23 0.000 10.0 2 -G7V const_27 N01 C18 C21 C22 180.000 10.0 2 -G7V const_34 C21 C22 C23 C24 180.000 10.0 2 -G7V sp2_sp2_9 C22 C23 C24 C1 180.000 5.0 2 -G7V const_45 C1 C24 N3 N4 0.000 10.0 2 -G7V const_63 C13 C03 C04 C05 180.000 10.0 2 -G7V const_sp2_sp2_3 C13 C03 C06 C07 180.000 5.0 2 -G7V const_17 C03 C04 C05 C08 0.000 10.0 2 -G7V const_14 C04 C05 C08 N09 180.000 10.0 2 -G7V const_sp2_sp2_5 C03 C06 C07 C08 0.000 5.0 2 -G7V const_10 C06 C07 C08 N09 180.000 10.0 2 -G7V const_49 C1 C2 N4 N3 0.000 10.0 2 -G7V sp2_sp2_13 C07 C08 N09 C10 180.000 5.0 2 -G7V sp2_sp2_4 C21 C18 N01 C15 0.000 5.0 2 -G7V const_47 C24 N3 N4 C2 0.000 10.0 2 -G7V sp2_sp3_19 C08 N09 C10 C19 0.000 10.0 6 -G7V sp3_sp3_22 N09 C10 C11 C12 60.000 10.0 3 -G7V sp2_sp3_2 C18 C19 C10 N09 120.000 10.0 6 -G7V sp3_sp3_2 C10 C11 C12 C01 180.000 10.0 3 -G7V sp3_sp3_10 H13 C01 C12 N01 180.000 10.0 3 -G7V sp2_sp3_11 C15 N01 C12 C01 -60.000 10.0 6 -G7V other_tor_1 N14 C13 C03 C06 90.000 10.0 1 -G7V sp2_sp2_6 C16 C15 N01 C18 0.000 5.0 2 -G7V sp2_sp3_13 O17 C15 C16 H7 0.000 10.0 6 -G7V const_57 C18 C19 C20 C23 0.000 10.0 2 -G7V const_21 C21 C18 C19 C20 0.000 10.0 2 +G7V const_0 C24 C1 C2 N4 0.000 0.0 1 +G7V const_1 C2 C1 C24 C23 180.000 0.0 1 +G7V const_2 C19 C20 C23 C22 0.000 0.0 1 +G7V const_3 C18 C21 C22 C23 0.000 0.0 1 +G7V const_4 N01 C18 C21 C22 180.000 0.0 1 +G7V const_5 C21 C22 C23 C24 180.000 0.0 1 +G7V sp2_sp2_1 C22 C23 C24 C1 180.000 5.0 2 +G7V const_6 C1 C24 N3 N4 0.000 0.0 1 +G7V const_7 C13 C03 C04 C05 180.000 0.0 1 +G7V const_8 C13 C03 C06 C07 180.000 0.0 1 +G7V const_9 C03 C04 C05 C08 0.000 0.0 1 +G7V const_10 C04 C05 C08 N09 180.000 0.0 1 +G7V const_11 C03 C06 C07 C08 0.000 0.0 1 +G7V const_12 C06 C07 C08 N09 180.000 0.0 1 +G7V const_13 C1 C2 N4 N3 0.000 0.0 1 +G7V sp2_sp2_2 C07 C08 N09 C10 180.000 5.0 2 +G7V sp2_sp2_3 C21 C18 N01 C15 0.000 5.0 1 +G7V const_14 C24 N3 N4 C2 0.000 0.0 1 +G7V sp2_sp3_1 C08 N09 C10 C19 0.000 20.0 6 +G7V sp3_sp3_1 N09 C10 C11 C12 60.000 10.0 3 +G7V sp2_sp3_2 C18 C19 C10 N09 120.000 20.0 6 +G7V sp3_sp3_2 C10 C11 C12 C01 180.000 10.0 3 +G7V sp3_sp3_3 H13 C01 C12 N01 180.000 10.0 3 +G7V sp2_sp3_3 C15 N01 C12 C01 -60.000 20.0 6 +G7V sp2_sp2_4 C16 C15 N01 C18 0.000 5.0 2 +G7V sp2_sp3_4 O17 C15 C16 H7 0.000 20.0 6 +G7V const_15 C18 C19 C20 C23 0.000 0.0 1 +G7V const_16 C21 C18 C19 C20 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -275,77 +331,109 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -G7V chir_1 C10 N09 C19 C11 negative -G7V chir_2 C12 N01 C11 C01 positive +G7V chir_1 C10 N09 C19 C11 negative +G7V chir_2 C12 N01 C11 C01 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -G7V plan-1 C1 0.020 -G7V plan-1 C2 0.020 -G7V plan-1 C23 0.020 -G7V plan-1 C24 0.020 -G7V plan-1 H1 0.020 -G7V plan-1 H2 0.020 -G7V plan-1 H21 0.020 -G7V plan-1 N3 0.020 -G7V plan-1 N4 0.020 -G7V plan-2 C10 0.020 -G7V plan-2 C18 0.020 -G7V plan-2 C19 0.020 -G7V plan-2 C20 0.020 -G7V plan-2 C21 0.020 -G7V plan-2 C22 0.020 -G7V plan-2 C23 0.020 -G7V plan-2 C24 0.020 -G7V plan-2 H10 0.020 -G7V plan-2 H11 0.020 -G7V plan-2 H12 0.020 -G7V plan-2 N01 0.020 -G7V plan-3 C03 0.020 -G7V plan-3 C04 0.020 -G7V plan-3 C05 0.020 -G7V plan-3 C06 0.020 -G7V plan-3 C07 0.020 -G7V plan-3 C08 0.020 -G7V plan-3 C13 0.020 -G7V plan-3 H16 0.020 -G7V plan-3 H17 0.020 -G7V plan-3 H18 0.020 -G7V plan-3 H19 0.020 -G7V plan-3 N09 0.020 -G7V plan-4 C15 0.020 -G7V plan-4 C16 0.020 -G7V plan-4 N01 0.020 -G7V plan-4 O17 0.020 -G7V plan-5 C12 0.020 -G7V plan-5 C15 0.020 -G7V plan-5 C18 0.020 -G7V plan-5 N01 0.020 -G7V plan-6 C08 0.020 -G7V plan-6 C10 0.020 -G7V plan-6 H20 0.020 -G7V plan-6 N09 0.020 +G7V plan-1 C1 0.020 +G7V plan-1 C2 0.020 +G7V plan-1 C23 0.020 +G7V plan-1 C24 0.020 +G7V plan-1 H1 0.020 +G7V plan-1 H2 0.020 +G7V plan-1 H21 0.020 +G7V plan-1 N3 0.020 +G7V plan-1 N4 0.020 +G7V plan-2 C10 0.020 +G7V plan-2 C18 0.020 +G7V plan-2 C19 0.020 +G7V plan-2 C20 0.020 +G7V plan-2 C21 0.020 +G7V plan-2 C22 0.020 +G7V plan-2 C23 0.020 +G7V plan-2 C24 0.020 +G7V plan-2 H10 0.020 +G7V plan-2 H11 0.020 +G7V plan-2 H12 0.020 +G7V plan-2 N01 0.020 +G7V plan-3 C03 0.020 +G7V plan-3 C04 0.020 +G7V plan-3 C05 0.020 +G7V plan-3 C06 0.020 +G7V plan-3 C07 0.020 +G7V plan-3 C08 0.020 +G7V plan-3 C13 0.020 +G7V plan-3 H16 0.020 +G7V plan-3 H17 0.020 +G7V plan-3 H18 0.020 +G7V plan-3 H19 0.020 +G7V plan-3 N09 0.020 +G7V plan-4 C15 0.020 +G7V plan-4 C16 0.020 +G7V plan-4 N01 0.020 +G7V plan-4 O17 0.020 +G7V plan-5 C12 0.020 +G7V plan-5 C15 0.020 +G7V plan-5 C18 0.020 +G7V plan-5 N01 0.020 +G7V plan-6 C08 0.020 +G7V plan-6 C10 0.020 +G7V plan-6 H20 0.020 +G7V plan-6 N09 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +G7V ring-1 C1 YES +G7V ring-1 C2 YES +G7V ring-1 C24 YES +G7V ring-1 N3 YES +G7V ring-1 N4 YES +G7V ring-2 C19 YES +G7V ring-2 C20 YES +G7V ring-2 C21 YES +G7V ring-2 C22 YES +G7V ring-2 C18 YES +G7V ring-2 C23 YES +G7V ring-3 C03 YES +G7V ring-3 C04 YES +G7V ring-3 C05 YES +G7V ring-3 C06 YES +G7V ring-3 C07 YES +G7V ring-3 C08 YES +G7V ring-4 C10 NO +G7V ring-4 C11 NO +G7V ring-4 C12 NO +G7V ring-4 C19 NO +G7V ring-4 C18 NO +G7V ring-4 N01 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -G7V SMILES ACDLabs 12.01 c1c(nnc1)c4cc3C(Nc2ccc(C#N)cc2)CC(C)N(C(C)=O)c3cc4 -G7V InChI InChI 1.03 InChI=1S/C22H21N5O/c1-14-11-21(25-18-6-3-16(13-23)4-7-18)19-12-17(20-9-10-24-26-20)5-8-22(19)27(14)15(2)28/h3-10,12,14,21,25H,11H2,1-2H3,(H,24,26)/t14-,21+/m0/s1 -G7V InChIKey InChI 1.03 DFHREBKXJWXHKG-LHSJRXKWSA-N -G7V SMILES_CANONICAL CACTVS 3.385 C[C@H]1C[C@@H](Nc2ccc(cc2)C#N)c3cc(ccc3N1C(C)=O)c4cc[nH]n4 -G7V SMILES CACTVS 3.385 C[CH]1C[CH](Nc2ccc(cc2)C#N)c3cc(ccc3N1C(C)=O)c4cc[nH]n4 -G7V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3cc[nH]n3)Nc4ccc(cc4)C#N -G7V SMILES "OpenEye OEToolkits" 2.0.6 CC1CC(c2cc(ccc2N1C(=O)C)c3cc[nH]n3)Nc4ccc(cc4)C#N +G7V SMILES ACDLabs 12.01 "c1c(nnc1)c4cc3C(Nc2ccc(C#N)cc2)CC(C)N(C(C)=O)c3cc4" +G7V InChI InChI 1.03 "InChI=1S/C22H21N5O/c1-14-11-21(25-18-6-3-16(13-23)4-7-18)19-12-17(20-9-10-24-26-20)5-8-22(19)27(14)15(2)28/h3-10,12,14,21,25H,11H2,1-2H3,(H,24,26)/t14-,21+/m0/s1" +G7V InChIKey InChI 1.03 DFHREBKXJWXHKG-LHSJRXKWSA-N +G7V SMILES_CANONICAL CACTVS 3.385 "C[C@H]1C[C@@H](Nc2ccc(cc2)C#N)c3cc(ccc3N1C(C)=O)c4cc[nH]n4" +G7V SMILES CACTVS 3.385 "C[CH]1C[CH](Nc2ccc(cc2)C#N)c3cc(ccc3N1C(C)=O)c4cc[nH]n4" +G7V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3cc[nH]n3)Nc4ccc(cc4)C#N" +G7V SMILES "OpenEye OEToolkits" 2.0.6 "CC1CC(c2cc(ccc2N1C(=O)C)c3cc[nH]n3)Nc4ccc(cc4)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -G7V acedrg 243 "dictionary generator" -G7V acedrg_database 11 "data source" -G7V rdkit 2017.03.2 "Chemoinformatics tool" -G7V refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +G7V acedrg 326 "dictionary generator" +G7V acedrg_database 12 "data source" +G7V rdkit 2023.03.3 "Chemoinformatics tool" +G7V servalcat 0.4.120 'optimization tool' diff --git a/g/G8J.cif b/g/G8J.cif index 0715f9192..c5b29de29 100644 --- a/g/G8J.cif +++ b/g/G8J.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,133 +7,191 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -G8J G8J 6-ethyl-5-{(3S)-3-[2-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine NON-POLYMER 51 28 . -# +G8J G8J "6-ethyl-5-{(3S)-3-[2-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine" NON-POLYMER 51 28 . + data_comp_G8J -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -G8J C4 C CR6 0 -13.921 -19.330 21.594 -G8J C5 C CR6 0 -13.908 -20.237 20.534 -G8J C6 C CR6 0 -12.887 -20.106 19.534 -G8J N1 N NRD6 0 -11.972 -19.129 19.627 -G8J N3 N NRD6 0 -12.991 -18.362 21.656 -G8J CAJ C CH3 0 -16.266 -18.766 22.314 -G8J CAI C CH2 0 -14.926 -19.334 22.717 -G8J C2 C CR6 0 -12.052 -18.292 20.680 -G8J NAG N NH2 0 -11.139 -17.323 20.766 -G8J NAH N NH2 0 -12.802 -20.937 18.482 -G8J CAK C CSP 0 -14.894 -21.285 20.441 -G8J CAL C CSP 0 -15.744 -22.125 20.419 -G8J CAM C CH1 0 -16.828 -23.123 20.392 -G8J CAZ C CH3 0 -17.706 -22.867 19.185 -G8J CAN C CR6 0 -17.633 -23.166 21.690 -G8J CAO C CR16 0 -18.132 -21.972 22.225 -G8J CAS C CR6 0 -17.911 -24.361 22.371 -G8J OBA O O2 0 -17.421 -25.513 21.805 -G8J CBB C CH3 0 -16.889 -26.540 22.642 -G8J CAR C CR16 0 -18.660 -24.350 23.543 -G8J CAQ C CR16 0 -19.134 -23.146 24.053 -G8J CAP C CR6 0 -18.879 -21.932 23.407 -G8J CAT C CR6 0 -19.389 -20.646 23.947 -G8J CAU C CR16 0 -20.113 -19.770 23.158 -G8J CAV C CR16 0 -20.574 -18.581 23.696 -G8J NAW N NRD6 0 -20.361 -18.213 24.963 -G8J CAX C CR16 0 -19.662 -19.063 25.720 -G8J CAY C CR16 0 -19.167 -20.270 25.259 -G8J H1 H H 0 -16.905 -18.902 23.033 -G8J H2 H H 0 -16.582 -19.214 21.512 -G8J H3 H H 0 -16.175 -17.814 22.139 -G8J H4 H H 0 -14.572 -18.808 23.466 -G8J H5 H H 0 -15.051 -20.254 23.033 -G8J H6 H H 0 -10.741 -17.166 21.532 -G8J H7 H H 0 -10.940 -16.846 20.057 -G8J H8 H H 0 -12.846 -20.616 17.667 -G8J H9 H H 0 -12.703 -21.799 18.613 -G8J H10 H H 0 -16.384 -24.000 20.271 -G8J H11 H H 0 -18.413 -23.534 19.150 -G8J H12 H H 0 -17.170 -22.921 18.375 -G8J H13 H H 0 -18.101 -21.980 19.253 -G8J H14 H H 0 -17.952 -21.162 21.776 -G8J H15 H H 0 -17.619 -27.012 23.075 -G8J H16 H H 0 -16.311 -26.145 23.316 -G8J H17 H H 0 -16.377 -27.163 22.101 -G8J H18 H H 0 -18.845 -25.155 23.997 -G8J H19 H H 0 -19.639 -23.151 24.852 -G8J H20 H H 0 -20.294 -19.980 22.251 -G8J H21 H H 0 -21.065 -17.996 23.141 -G8J H22 H H 0 -19.499 -18.823 26.620 -G8J H23 H H 0 -18.677 -20.835 25.842 +G8J C4 C1 C CR6 0 -14.531 -18.918 20.889 +G8J C5 C2 C CR6 0 -14.116 -20.099 20.275 +G8J C6 C3 C CR6 0 -12.893 -20.091 19.535 +G8J N1 N1 N N20 0 -12.173 -18.964 19.443 +G8J N3 N2 N N20 0 -13.791 -17.800 20.784 +G8J CAJ C4 C CH3 0 -15.646 -19.210 23.144 +G8J CAI C5 C CH2 0 -15.795 -18.795 21.695 +G8J C2 C6 C CR6 0 -12.648 -17.873 20.067 +G8J NAG N3 N NH2 0 -11.911 -16.744 19.965 +G8J NAH N4 N NH2 0 -12.403 -21.172 18.906 +G8J CAK C7 C CSP 0 -14.902 -21.298 20.387 +G8J CAL C8 C CSP 0 -15.577 -22.274 20.512 +G8J CAM C9 C CH1 0 -16.441 -23.452 20.710 +G8J CAZ C10 C CH3 0 -17.285 -23.696 19.454 +G8J CAN C11 C CR6 0 -17.275 -23.384 21.986 +G8J CAO C12 C CR16 0 -17.912 -22.195 22.358 +G8J CAS C13 C CR6 0 -17.442 -24.511 22.804 +G8J OBA O1 O O 0 -16.797 -25.663 22.365 +G8J CBB C14 C CH3 0 -16.745 -26.955 22.978 +G8J CAR C15 C CR16 0 -18.210 -24.422 23.957 +G8J CAQ C16 C CR16 0 -18.817 -23.225 24.301 +G8J CAP C17 C CR6 0 -18.665 -22.063 23.537 +G8J CAT C18 C CR6 0 -19.355 -20.766 23.912 +G8J CAU C19 C CR16 0 -19.691 -19.801 22.976 +G8J CAV C20 C CR16 0 -20.301 -18.626 23.370 +G8J NAW N5 N N20 0 -20.564 -18.314 24.634 +G8J CAX C21 C CR16 0 -20.212 -19.221 25.539 +G8J CAY C22 C CR16 0 -19.605 -20.422 25.231 +G8J H1 H1 H H 0 -16.498 -19.111 23.599 +G8J H2 H2 H H 0 -14.983 -18.649 23.576 +G8J H3 H3 H H 0 -15.363 -20.137 23.188 +G8J H4 H4 H H 0 -16.508 -19.314 21.268 +G8J H5 H5 H H 0 -16.099 -17.862 21.672 +G8J H6 H6 H H 0 -12.179 -16.004 20.355 +G8J H7 H7 H H 0 -11.160 -16.743 19.509 +G8J H8 H8 H H 0 -11.648 -21.114 18.466 +G8J H9 H9 H H 0 -12.817 -21.941 18.922 +G8J H10 H10 H H 0 -15.799 -24.197 20.793 +G8J H11 H11 H H 0 -17.852 -24.475 19.590 +G8J H12 H12 H H 0 -16.698 -23.853 18.694 +G8J H13 H13 H H 0 -17.840 -22.917 19.280 +G8J H14 H14 H H 0 -17.788 -21.439 21.812 +G8J H15 H15 H H 0 -16.333 -26.880 23.854 +G8J H16 H16 H H 0 -16.221 -27.555 22.423 +G8J H17 H17 H H 0 -17.646 -27.304 23.072 +G8J H18 H18 H H 0 -18.326 -25.174 24.513 +G8J H19 H19 H H 0 -19.330 -23.197 25.092 +G8J H20 H20 H H 0 -19.551 -19.959 22.056 +G8J H21 H21 H H 0 -20.540 -18.003 22.703 +G8J H22 H22 H H 0 -20.385 -19.029 26.447 +G8J H23 H23 H H 0 -19.385 -21.018 25.930 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +G8J C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH){1|N<2>,2|N<3>} +G8J C5 C[6a](C[6a]N[6a]C)(C[6a]N[6a]N)(CC){1|C<3>} +G8J C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<4>,1|N<2>,1|N<3>} +G8J N1 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +G8J N3 N[6a](C[6a]C[6a]C)(C[6a]N[6a]N){1|C<2>,1|C<3>} +G8J CAJ C(CC[6a]HH)(H)3 +G8J CAI C(C[6a]C[6a]N[6a])(CH3)(H)2 +G8J C2 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|C<4>,1|N<3>} +G8J NAG N(C[6a]N[6a]2)(H)2 +G8J NAH N(C[6a]C[6a]N[6a])(H)2 +G8J CAK C(C[6a]C[6a]2)(CC) +G8J CAL C(CC[6a]CH)(CC[6a]) +G8J CAM C(C[6a]C[6a]2)(CH3)(CC)(H) +G8J CAZ C(CC[6a]CH)(H)3 +G8J CAN C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|H<1>,2|C<3>} +G8J CAO C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){1|H<1>,1|O<2>,3|C<3>} +G8J CAS C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +G8J OBA O(C[6a]C[6a]2)(CH3) +G8J CBB C(OC[6a])(H)3 +G8J CAR C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<4>,2|C<3>} +G8J CAQ C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +G8J CAP C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,3|H<1>} +G8J CAT C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|N<2>,2|C<3>,4|H<1>} +G8J CAU C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +G8J CAV C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +G8J NAW N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +G8J CAX C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +G8J CAY C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +G8J H1 H(CCHH) +G8J H2 H(CCHH) +G8J H3 H(CCHH) +G8J H4 H(CC[6a]CH) +G8J H5 H(CC[6a]CH) +G8J H6 H(NC[6a]H) +G8J H7 H(NC[6a]H) +G8J H8 H(NC[6a]H) +G8J H9 H(NC[6a]H) +G8J H10 H(CC[6a]CC) +G8J H11 H(CCHH) +G8J H12 H(CCHH) +G8J H13 H(CCHH) +G8J H14 H(C[6a]C[6a]2) +G8J H15 H(CHHO) +G8J H16 H(CHHO) +G8J H17 H(CHHO) +G8J H18 H(C[6a]C[6a]2) +G8J H19 H(C[6a]C[6a]2) +G8J H20 H(C[6a]C[6a]2) +G8J H21 H(C[6a]C[6a]N[6a]) +G8J H22 H(C[6a]C[6a]N[6a]) +G8J H23 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -G8J C6 NAH SINGLE n 1.343 0.0100 1.343 0.0100 -G8J C6 N1 DOUBLE y 1.339 0.0100 1.339 0.0100 -G8J N1 C2 SINGLE y 1.342 0.0100 1.342 0.0100 -G8J C5 C6 SINGLE y 1.433 0.0100 1.433 0.0100 -G8J CAM CAZ SINGLE n 1.514 0.0110 1.514 0.0110 -G8J C2 NAG SINGLE n 1.334 0.0100 1.334 0.0100 -G8J N3 C2 DOUBLE y 1.350 0.0100 1.350 0.0100 -G8J C5 CAK SINGLE n 1.439 0.0120 1.439 0.0120 -G8J C4 C5 DOUBLE y 1.376 0.0200 1.376 0.0200 -G8J CAK CAL TRIPLE n 1.195 0.0100 1.195 0.0100 -G8J CAL CAM SINGLE n 1.472 0.0100 1.472 0.0100 -G8J CAM CAN SINGLE n 1.523 0.0100 1.523 0.0100 -G8J C4 N3 SINGLE y 1.339 0.0100 1.339 0.0100 -G8J C4 CAI SINGLE n 1.504 0.0100 1.504 0.0100 -G8J CAS OBA SINGLE n 1.365 0.0147 1.365 0.0147 -G8J OBA CBB SINGLE n 1.424 0.0117 1.424 0.0117 -G8J CAN CAS SINGLE y 1.392 0.0100 1.392 0.0100 -G8J CAN CAO DOUBLE y 1.390 0.0118 1.390 0.0118 -G8J CAS CAR DOUBLE y 1.385 0.0100 1.385 0.0100 -G8J CAO CAP SINGLE y 1.395 0.0100 1.395 0.0100 -G8J CAJ CAI SINGLE n 1.509 0.0200 1.509 0.0200 -G8J CAU CAV DOUBLE y 1.381 0.0100 1.381 0.0100 -G8J CAT CAU SINGLE y 1.379 0.0100 1.379 0.0100 -G8J CAR CAQ SINGLE y 1.390 0.0100 1.390 0.0100 -G8J CAQ CAP DOUBLE y 1.398 0.0100 1.398 0.0100 -G8J CAP CAT SINGLE n 1.486 0.0100 1.486 0.0100 -G8J CAV NAW SINGLE y 1.332 0.0107 1.332 0.0107 -G8J CAT CAY DOUBLE y 1.379 0.0100 1.379 0.0100 -G8J NAW CAX DOUBLE y 1.332 0.0107 1.332 0.0107 -G8J CAX CAY SINGLE y 1.381 0.0100 1.381 0.0100 -G8J CAJ H1 SINGLE n 1.089 0.0100 0.972 0.0140 -G8J CAJ H2 SINGLE n 1.089 0.0100 0.972 0.0140 -G8J CAJ H3 SINGLE n 1.089 0.0100 0.972 0.0140 -G8J CAI H4 SINGLE n 1.089 0.0100 0.981 0.0150 -G8J CAI H5 SINGLE n 1.089 0.0100 0.981 0.0150 -G8J NAG H6 SINGLE n 1.016 0.0100 0.877 0.0200 -G8J NAG H7 SINGLE n 1.016 0.0100 0.877 0.0200 -G8J NAH H8 SINGLE n 1.016 0.0100 0.877 0.0200 -G8J NAH H9 SINGLE n 1.016 0.0100 0.877 0.0200 -G8J CAM H10 SINGLE n 1.089 0.0100 0.994 0.0200 -G8J CAZ H11 SINGLE n 1.089 0.0100 0.973 0.0148 -G8J CAZ H12 SINGLE n 1.089 0.0100 0.973 0.0148 -G8J CAZ H13 SINGLE n 1.089 0.0100 0.973 0.0148 -G8J CAO H14 SINGLE n 1.082 0.0130 0.944 0.0200 -G8J CBB H15 SINGLE n 1.089 0.0100 0.971 0.0157 -G8J CBB H16 SINGLE n 1.089 0.0100 0.971 0.0157 -G8J CBB H17 SINGLE n 1.089 0.0100 0.971 0.0157 -G8J CAR H18 SINGLE n 1.082 0.0130 0.943 0.0200 -G8J CAQ H19 SINGLE n 1.082 0.0130 0.945 0.0186 -G8J CAU H20 SINGLE n 1.082 0.0130 0.948 0.0200 -G8J CAV H21 SINGLE n 1.082 0.0130 0.945 0.0200 -G8J CAX H22 SINGLE n 1.082 0.0130 0.945 0.0200 -G8J CAY H23 SINGLE n 1.082 0.0130 0.948 0.0200 +G8J C6 NAH SINGLE n 1.340 0.0100 1.340 0.0100 +G8J C6 N1 DOUBLE y 1.340 0.0100 1.340 0.0100 +G8J N1 C2 SINGLE y 1.343 0.0100 1.343 0.0100 +G8J C5 C6 SINGLE y 1.426 0.0115 1.426 0.0115 +G8J CAM CAZ SINGLE n 1.531 0.0110 1.531 0.0110 +G8J C2 NAG SINGLE n 1.350 0.0100 1.350 0.0100 +G8J N3 C2 DOUBLE y 1.350 0.0100 1.350 0.0100 +G8J C5 CAK SINGLE n 1.437 0.0100 1.437 0.0100 +G8J C4 C5 DOUBLE y 1.392 0.0100 1.392 0.0100 +G8J CAK CAL TRIPLE n 1.193 0.0100 1.193 0.0100 +G8J CAL CAM SINGLE n 1.473 0.0100 1.473 0.0100 +G8J CAM CAN SINGLE n 1.518 0.0100 1.518 0.0100 +G8J C4 N3 SINGLE y 1.344 0.0128 1.344 0.0128 +G8J C4 CAI SINGLE n 1.501 0.0100 1.501 0.0100 +G8J CAS OBA SINGLE n 1.370 0.0173 1.370 0.0173 +G8J OBA CBB SINGLE n 1.424 0.0142 1.424 0.0142 +G8J CAN CAS SINGLE y 1.397 0.0123 1.397 0.0123 +G8J CAN CAO DOUBLE y 1.387 0.0149 1.387 0.0149 +G8J CAS CAR DOUBLE y 1.385 0.0100 1.385 0.0100 +G8J CAO CAP SINGLE y 1.400 0.0100 1.400 0.0100 +G8J CAJ CAI SINGLE n 1.512 0.0200 1.512 0.0200 +G8J CAU CAV DOUBLE y 1.381 0.0109 1.381 0.0109 +G8J CAT CAU SINGLE y 1.379 0.0100 1.379 0.0100 +G8J CAR CAQ SINGLE y 1.387 0.0100 1.387 0.0100 +G8J CAQ CAP DOUBLE y 1.395 0.0100 1.395 0.0100 +G8J CAP CAT SINGLE n 1.486 0.0138 1.486 0.0138 +G8J CAV NAW SINGLE y 1.332 0.0124 1.332 0.0124 +G8J CAT CAY DOUBLE y 1.379 0.0100 1.379 0.0100 +G8J NAW CAX DOUBLE y 1.332 0.0124 1.332 0.0124 +G8J CAX CAY SINGLE y 1.381 0.0109 1.381 0.0109 +G8J CAJ H1 SINGLE n 1.092 0.0100 0.970 0.0138 +G8J CAJ H2 SINGLE n 1.092 0.0100 0.970 0.0138 +G8J CAJ H3 SINGLE n 1.092 0.0100 0.970 0.0138 +G8J CAI H4 SINGLE n 1.092 0.0100 0.981 0.0200 +G8J CAI H5 SINGLE n 1.092 0.0100 0.981 0.0200 +G8J NAG H6 SINGLE n 1.013 0.0120 0.877 0.0200 +G8J NAG H7 SINGLE n 1.013 0.0120 0.877 0.0200 +G8J NAH H8 SINGLE n 1.013 0.0120 0.875 0.0200 +G8J NAH H9 SINGLE n 1.013 0.0120 0.875 0.0200 +G8J CAM H10 SINGLE n 1.092 0.0100 0.990 0.0200 +G8J CAZ H11 SINGLE n 1.092 0.0100 0.973 0.0153 +G8J CAZ H12 SINGLE n 1.092 0.0100 0.973 0.0153 +G8J CAZ H13 SINGLE n 1.092 0.0100 0.973 0.0153 +G8J CAO H14 SINGLE n 1.085 0.0150 0.943 0.0173 +G8J CBB H15 SINGLE n 1.092 0.0100 0.971 0.0159 +G8J CBB H16 SINGLE n 1.092 0.0100 0.971 0.0159 +G8J CBB H17 SINGLE n 1.092 0.0100 0.971 0.0159 +G8J CAR H18 SINGLE n 1.085 0.0150 0.944 0.0200 +G8J CAQ H19 SINGLE n 1.085 0.0150 0.945 0.0190 +G8J CAU H20 SINGLE n 1.085 0.0150 0.946 0.0200 +G8J CAV H21 SINGLE n 1.085 0.0150 0.944 0.0200 +G8J CAX H22 SINGLE n 1.085 0.0150 0.944 0.0200 +G8J CAY H23 SINGLE n 1.085 0.0150 0.946 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -142,93 +199,94 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -G8J C5 C4 N3 120.348 1.50 -G8J C5 C4 CAI 123.654 3.00 -G8J N3 C4 CAI 115.998 1.50 -G8J C6 C5 CAK 120.054 1.50 -G8J C6 C5 C4 119.892 1.50 -G8J CAK C5 C4 120.054 1.50 -G8J NAH C6 N1 117.395 1.55 -G8J NAH C6 C5 121.629 1.50 -G8J N1 C6 C5 120.975 1.50 -G8J C6 N1 C2 117.338 1.50 -G8J C2 N3 C4 117.291 1.50 -G8J CAI CAJ H1 109.510 1.50 -G8J CAI CAJ H2 109.510 1.50 -G8J CAI CAJ H3 109.510 1.50 -G8J H1 CAJ H2 109.417 1.50 -G8J H1 CAJ H3 109.417 1.50 -G8J H2 CAJ H3 109.417 1.50 -G8J C4 CAI CAJ 113.109 2.01 -G8J C4 CAI H4 108.900 1.50 -G8J C4 CAI H5 108.900 1.50 -G8J CAJ CAI H4 108.961 1.50 -G8J CAJ CAI H5 108.961 1.50 -G8J H4 CAI H5 107.833 1.50 -G8J N1 C2 NAG 117.794 1.50 -G8J N1 C2 N3 124.155 1.50 -G8J NAG C2 N3 118.051 1.50 -G8J C2 NAG H6 119.826 1.50 -G8J C2 NAG H7 119.826 1.50 -G8J H6 NAG H7 120.348 1.96 -G8J C6 NAH H8 119.860 1.50 -G8J C6 NAH H9 119.860 1.50 -G8J H8 NAH H9 120.280 1.85 -G8J C5 CAK CAL 176.822 1.59 -G8J CAK CAL CAM 180.000 3.00 -G8J CAZ CAM CAL 110.326 2.62 -G8J CAZ CAM CAN 112.933 2.00 -G8J CAZ CAM H10 108.681 1.50 -G8J CAL CAM CAN 112.145 2.00 -G8J CAL CAM H10 106.629 1.50 -G8J CAN CAM H10 107.683 1.50 -G8J CAM CAZ H11 109.528 1.50 -G8J CAM CAZ H12 109.528 1.50 -G8J CAM CAZ H13 109.528 1.50 -G8J H11 CAZ H12 109.411 1.50 -G8J H11 CAZ H13 109.411 1.50 -G8J H12 CAZ H13 109.411 1.50 -G8J CAM CAN CAS 121.072 2.25 -G8J CAM CAN CAO 120.826 1.50 -G8J CAS CAN CAO 118.102 1.50 -G8J CAN CAO CAP 121.448 1.50 -G8J CAN CAO H14 119.103 1.50 -G8J CAP CAO H14 119.449 1.50 -G8J OBA CAS CAN 115.596 1.50 -G8J OBA CAS CAR 123.610 1.50 -G8J CAN CAS CAR 120.793 1.50 -G8J CAS OBA CBB 118.009 1.50 -G8J OBA CBB H15 109.428 1.50 -G8J OBA CBB H16 109.428 1.50 -G8J OBA CBB H17 109.428 1.50 -G8J H15 CBB H16 109.509 1.50 -G8J H15 CBB H17 109.509 1.50 -G8J H16 CBB H17 109.509 1.50 -G8J CAS CAR CAQ 120.083 1.50 -G8J CAS CAR H18 119.975 1.50 -G8J CAQ CAR H18 119.942 1.50 -G8J CAR CAQ CAP 121.893 1.50 -G8J CAR CAQ H19 118.910 1.50 -G8J CAP CAQ H19 119.197 1.50 -G8J CAO CAP CAQ 117.672 1.50 -G8J CAO CAP CAT 121.035 1.50 -G8J CAQ CAP CAT 121.303 1.50 -G8J CAU CAT CAP 121.708 1.50 -G8J CAU CAT CAY 116.585 1.50 -G8J CAP CAT CAY 121.708 1.50 -G8J CAV CAU CAT 119.674 1.50 -G8J CAV CAU H20 119.966 1.50 -G8J CAT CAU H20 120.360 1.50 -G8J CAU CAV NAW 123.770 1.50 -G8J CAU CAV H21 118.343 1.50 -G8J NAW CAV H21 117.887 1.50 -G8J CAV NAW CAX 116.528 1.50 -G8J NAW CAX CAY 123.770 1.50 -G8J NAW CAX H22 117.887 1.50 -G8J CAY CAX H22 118.343 1.50 -G8J CAT CAY CAX 119.674 1.50 -G8J CAT CAY H23 120.360 1.50 -G8J CAX CAY H23 119.966 1.50 +G8J C5 C4 N3 120.490 1.50 +G8J C5 C4 CAI 122.658 1.50 +G8J N3 C4 CAI 116.852 2.16 +G8J C6 C5 CAK 120.298 1.50 +G8J C6 C5 C4 119.549 2.35 +G8J CAK C5 C4 120.153 2.34 +G8J NAH C6 N1 117.095 1.50 +G8J NAH C6 C5 122.435 1.50 +G8J N1 C6 C5 120.470 1.50 +G8J C6 N1 C2 116.740 1.50 +G8J C2 N3 C4 116.811 1.50 +G8J CAI CAJ H1 109.516 1.50 +G8J CAI CAJ H2 109.516 1.50 +G8J CAI CAJ H3 109.516 1.50 +G8J H1 CAJ H2 109.418 1.57 +G8J H1 CAJ H3 109.418 1.57 +G8J H2 CAJ H3 109.418 1.57 +G8J C4 CAI CAJ 112.756 3.00 +G8J C4 CAI H4 108.956 1.50 +G8J C4 CAI H5 108.956 1.50 +G8J CAJ CAI H4 109.226 3.00 +G8J CAJ CAI H5 109.226 3.00 +G8J H4 CAI H5 106.738 3.00 +G8J N1 C2 NAG 116.812 1.50 +G8J N1 C2 N3 125.941 1.50 +G8J NAG C2 N3 117.248 1.50 +G8J C2 NAG H6 119.879 3.00 +G8J C2 NAG H7 119.879 3.00 +G8J H6 NAG H7 120.242 3.00 +G8J C6 NAH H8 119.897 3.00 +G8J C6 NAH H9 119.897 3.00 +G8J H8 NAH H9 120.206 3.00 +G8J C5 CAK CAL 180.000 3.00 +G8J CAK CAL CAM 180.000 3.00 +G8J CAZ CAM CAL 110.534 3.00 +G8J CAZ CAM CAN 112.514 3.00 +G8J CAZ CAM H10 108.549 2.04 +G8J CAL CAM CAN 111.872 2.00 +G8J CAL CAM H10 107.505 3.00 +G8J CAN CAM H10 107.612 2.01 +G8J CAM CAZ H11 109.481 1.50 +G8J CAM CAZ H12 109.481 1.50 +G8J CAM CAZ H13 109.481 1.50 +G8J H11 CAZ H12 109.394 1.50 +G8J H11 CAZ H13 109.394 1.50 +G8J H12 CAZ H13 109.394 1.50 +G8J CAM CAN CAS 121.004 3.00 +G8J CAM CAN CAO 120.821 1.87 +G8J CAS CAN CAO 118.175 1.50 +G8J CAN CAO CAP 121.710 1.50 +G8J CAN CAO H14 118.982 1.50 +G8J CAP CAO H14 119.309 1.50 +G8J OBA CAS CAN 115.769 1.50 +G8J OBA CAS CAR 123.593 1.50 +G8J CAN CAS CAR 120.638 1.50 +G8J CAS OBA CBB 117.934 2.75 +G8J OBA CBB H15 109.437 1.50 +G8J OBA CBB H16 109.437 1.50 +G8J OBA CBB H17 109.437 1.50 +G8J H15 CBB H16 109.501 1.55 +G8J H15 CBB H17 109.501 1.55 +G8J H16 CBB H17 109.501 1.55 +G8J CAS CAR CAQ 119.991 1.50 +G8J CAS CAR H18 120.006 1.50 +G8J CAQ CAR H18 120.003 1.50 +G8J CAR CAQ CAP 121.841 1.50 +G8J CAR CAQ H19 118.949 1.50 +G8J CAP CAQ H19 119.210 1.50 +G8J CAO CAP CAQ 117.646 1.50 +G8J CAO CAP CAT 121.159 1.50 +G8J CAQ CAP CAT 121.195 1.50 +G8J CAU CAT CAP 121.674 1.50 +G8J CAU CAT CAY 116.652 1.51 +G8J CAP CAT CAY 121.674 1.50 +G8J CAV CAU CAT 119.648 1.50 +G8J CAV CAU H20 120.042 1.50 +G8J CAT CAU H20 120.311 1.50 +G8J CAU CAV NAW 123.691 1.50 +G8J CAU CAV H21 118.318 1.65 +G8J NAW CAV H21 117.991 1.50 +G8J CAV NAW CAX 116.670 2.24 +G8J NAW CAX CAY 123.691 1.50 +G8J NAW CAX H22 117.991 1.50 +G8J CAY CAX H22 118.318 1.65 +G8J CAT CAY CAX 119.648 1.50 +G8J CAT CAY H23 120.311 1.50 +G8J CAX CAY H23 120.042 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -239,35 +297,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -G8J const_sp2_sp2_4 CAI C4 C5 CAK 0.000 5.0 2 -G8J const_52 CAI C4 N3 C2 180.000 10.0 2 -G8J sp2_sp3_8 C5 C4 CAI CAJ -90.000 10.0 6 -G8J other_tor_3 C5 CAK CAL CAM 180.000 10.0 1 -G8J sp3_sp3_1 CAL CAM CAZ H11 180.000 10.0 3 -G8J sp2_sp3_1 CAS CAN CAM CAZ 150.000 10.0 6 -G8J const_55 CAM CAN CAO CAP 180.000 10.0 2 -G8J const_18 CAM CAN CAS OBA 0.000 10.0 2 -G8J const_31 CAN CAO CAP CAQ 0.000 10.0 2 -G8J sp2_sp2_9 CAN CAS OBA CBB 180.000 5.0 2 -G8J const_20 CAQ CAR CAS OBA 180.000 10.0 2 -G8J sp3_sp3_11 H15 CBB OBA CAS -60.000 10.0 3 -G8J const_23 CAP CAQ CAR CAS 0.000 10.0 2 -G8J other_tor_1 CAL CAK C5 C6 90.000 10.0 1 -G8J const_sp2_sp2_8 CAK C5 C6 NAH 0.000 5.0 2 -G8J const_27 CAO CAP CAQ CAR 0.000 10.0 2 -G8J sp2_sp2_11 CAO CAP CAT CAU 180.000 5.0 2 -G8J const_37 CAP CAT CAU CAV 180.000 10.0 2 -G8J const_57 CAU CAT CAY CAX 0.000 10.0 2 -G8J const_39 CAT CAU CAV NAW 0.000 10.0 2 -G8J const_43 CAU CAV NAW CAX 0.000 10.0 2 -G8J const_45 CAY CAX NAW CAV 0.000 10.0 2 -G8J const_47 NAW CAX CAY CAT 0.000 10.0 2 -G8J const_10 NAH C6 N1 C2 180.000 10.0 2 -G8J sp2_sp2_3 N1 C6 NAH H8 0.000 5.0 2 -G8J const_12 NAG C2 N1 C6 180.000 10.0 2 -G8J const_14 NAG C2 N3 C4 180.000 10.0 2 -G8J sp3_sp3_14 C4 CAI CAJ H1 180.000 10.0 3 -G8J sp2_sp2_5 N1 C2 NAG H6 180.000 5.0 2 +G8J const_0 CAI C4 C5 CAK 0.000 0.0 1 +G8J const_1 CAI C4 N3 C2 180.000 0.0 1 +G8J sp2_sp3_1 C5 C4 CAI CAJ -90.000 20.0 6 +G8J sp3_sp3_1 CAL CAM CAZ H11 180.000 10.0 3 +G8J sp2_sp3_2 CAS CAN CAM CAZ 150.000 20.0 6 +G8J const_2 CAM CAN CAO CAP 180.000 0.0 1 +G8J const_3 CAM CAN CAS OBA 0.000 0.0 1 +G8J const_4 CAN CAO CAP CAQ 0.000 0.0 1 +G8J sp2_sp2_1 CAN CAS OBA CBB 180.000 5.0 2 +G8J const_5 CAQ CAR CAS OBA 180.000 0.0 1 +G8J sp2_sp3_3 H15 CBB OBA CAS -60.000 20.0 3 +G8J const_6 CAP CAQ CAR CAS 0.000 0.0 1 +G8J const_7 CAK C5 C6 NAH 0.000 0.0 1 +G8J const_8 CAO CAP CAQ CAR 0.000 0.0 1 +G8J sp2_sp2_2 CAO CAP CAT CAU 180.000 5.0 2 +G8J const_9 CAP CAT CAU CAV 180.000 0.0 1 +G8J const_10 CAU CAT CAY CAX 0.000 0.0 1 +G8J const_11 CAT CAU CAV NAW 0.000 0.0 1 +G8J const_12 CAU CAV NAW CAX 0.000 0.0 1 +G8J const_13 CAY CAX NAW CAV 0.000 0.0 1 +G8J const_14 NAW CAX CAY CAT 0.000 0.0 1 +G8J const_15 NAH C6 N1 C2 180.000 0.0 1 +G8J sp2_sp2_3 N1 C6 NAH H8 0.000 5.0 2 +G8J const_16 NAG C2 N1 C6 180.000 0.0 1 +G8J const_17 NAG C2 N3 C4 180.000 0.0 1 +G8J sp3_sp3_2 C4 CAI CAJ H1 180.000 10.0 3 +G8J sp2_sp2_4 N1 C2 NAG H6 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -276,72 +333,99 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -G8J chir_1 CAM CAN CAL CAZ positive +G8J chir_1 CAM CAN CAL CAZ positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -G8J plan-1 C2 0.020 -G8J plan-1 C4 0.020 -G8J plan-1 C5 0.020 -G8J plan-1 C6 0.020 -G8J plan-1 CAI 0.020 -G8J plan-1 CAK 0.020 -G8J plan-1 N1 0.020 -G8J plan-1 N3 0.020 -G8J plan-1 NAG 0.020 -G8J plan-1 NAH 0.020 -G8J plan-2 CAM 0.020 -G8J plan-2 CAN 0.020 -G8J plan-2 CAO 0.020 -G8J plan-2 CAP 0.020 -G8J plan-2 CAQ 0.020 -G8J plan-2 CAR 0.020 -G8J plan-2 CAS 0.020 -G8J plan-2 CAT 0.020 -G8J plan-2 H14 0.020 -G8J plan-2 H18 0.020 -G8J plan-2 H19 0.020 -G8J plan-2 OBA 0.020 -G8J plan-3 CAP 0.020 -G8J plan-3 CAT 0.020 -G8J plan-3 CAU 0.020 -G8J plan-3 CAV 0.020 -G8J plan-3 CAX 0.020 -G8J plan-3 CAY 0.020 -G8J plan-3 H20 0.020 -G8J plan-3 H21 0.020 -G8J plan-3 H22 0.020 -G8J plan-3 H23 0.020 -G8J plan-3 NAW 0.020 -G8J plan-4 C2 0.020 -G8J plan-4 H6 0.020 -G8J plan-4 H7 0.020 -G8J plan-4 NAG 0.020 -G8J plan-5 C6 0.020 -G8J plan-5 H8 0.020 -G8J plan-5 H9 0.020 -G8J plan-5 NAH 0.020 +G8J plan-1 C2 0.020 +G8J plan-1 C4 0.020 +G8J plan-1 C5 0.020 +G8J plan-1 C6 0.020 +G8J plan-1 CAI 0.020 +G8J plan-1 CAK 0.020 +G8J plan-1 N1 0.020 +G8J plan-1 N3 0.020 +G8J plan-1 NAG 0.020 +G8J plan-1 NAH 0.020 +G8J plan-2 CAM 0.020 +G8J plan-2 CAN 0.020 +G8J plan-2 CAO 0.020 +G8J plan-2 CAP 0.020 +G8J plan-2 CAQ 0.020 +G8J plan-2 CAR 0.020 +G8J plan-2 CAS 0.020 +G8J plan-2 CAT 0.020 +G8J plan-2 H14 0.020 +G8J plan-2 H18 0.020 +G8J plan-2 H19 0.020 +G8J plan-2 OBA 0.020 +G8J plan-3 CAP 0.020 +G8J plan-3 CAT 0.020 +G8J plan-3 CAU 0.020 +G8J plan-3 CAV 0.020 +G8J plan-3 CAX 0.020 +G8J plan-3 CAY 0.020 +G8J plan-3 H20 0.020 +G8J plan-3 H21 0.020 +G8J plan-3 H22 0.020 +G8J plan-3 H23 0.020 +G8J plan-3 NAW 0.020 +G8J plan-4 C2 0.020 +G8J plan-4 H6 0.020 +G8J plan-4 H7 0.020 +G8J plan-4 NAG 0.020 +G8J plan-5 C6 0.020 +G8J plan-5 H8 0.020 +G8J plan-5 H9 0.020 +G8J plan-5 NAH 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +G8J ring-1 C4 YES +G8J ring-1 C5 YES +G8J ring-1 C6 YES +G8J ring-1 N1 YES +G8J ring-1 N3 YES +G8J ring-1 C2 YES +G8J ring-2 CAN YES +G8J ring-2 CAO YES +G8J ring-2 CAS YES +G8J ring-2 CAR YES +G8J ring-2 CAQ YES +G8J ring-2 CAP YES +G8J ring-3 CAT YES +G8J ring-3 CAU YES +G8J ring-3 CAV YES +G8J ring-3 NAW YES +G8J ring-3 CAX YES +G8J ring-3 CAY YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -G8J SMILES ACDLabs 12.01 c3(CC)c(C#CC(c1c(ccc(c1)c2ccncc2)OC)C)c(nc(n3)N)N -G8J InChI InChI 1.03 InChI=1S/C22H23N5O/c1-4-19-17(21(23)27-22(24)26-19)7-5-14(2)18-13-16(6-8-20(18)28-3)15-9-11-25-12-10-15/h6,8-14H,4H2,1-3H3,(H4,23,24,26,27)/t14-/m0/s1 -G8J InChIKey InChI 1.03 PPKWGSTVAQFAGZ-AWEZNQCLSA-N -G8J SMILES_CANONICAL CACTVS 3.385 CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(ccc2OC)c3ccncc3 -G8J SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(ccc2OC)c3ccncc3 -G8J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(ccc2OC)c3ccncc3 -G8J SMILES "OpenEye OEToolkits" 2.0.6 CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(ccc2OC)c3ccncc3 +G8J SMILES ACDLabs 12.01 "c3(CC)c(C#CC(c1c(ccc(c1)c2ccncc2)OC)C)c(nc(n3)N)N" +G8J InChI InChI 1.03 "InChI=1S/C22H23N5O/c1-4-19-17(21(23)27-22(24)26-19)7-5-14(2)18-13-16(6-8-20(18)28-3)15-9-11-25-12-10-15/h6,8-14H,4H2,1-3H3,(H4,23,24,26,27)/t14-/m0/s1" +G8J InChIKey InChI 1.03 PPKWGSTVAQFAGZ-AWEZNQCLSA-N +G8J SMILES_CANONICAL CACTVS 3.385 "CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(ccc2OC)c3ccncc3" +G8J SMILES CACTVS 3.385 "CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(ccc2OC)c3ccncc3" +G8J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(ccc2OC)c3ccncc3" +G8J SMILES "OpenEye OEToolkits" 2.0.6 "CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(ccc2OC)c3ccncc3" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -G8J acedrg 243 "dictionary generator" -G8J acedrg_database 11 "data source" -G8J rdkit 2017.03.2 "Chemoinformatics tool" -G8J refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +G8J acedrg 326 "dictionary generator" +G8J acedrg_database 12 "data source" +G8J rdkit 2023.03.3 "Chemoinformatics tool" +G8J servalcat 0.4.120 'optimization tool' diff --git a/g/G90.cif b/g/G90.cif index 47cf47cbb..9ae6acc53 100644 --- a/g/G90.cif +++ b/g/G90.cif @@ -7,135 +7,193 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -G90 G90 2-[(2S)-3-[[1-(1H-indol-3-yl)-2-methyl-propan-2-yl]amino]-2-oxidanyl-propoxy]benzenecarbonitrile NON-POLYMER 52 27 . +G90 G90 "2-[(2S)-3-[[1-(1H-indol-3-yl)-2-methyl-propan-2-yl]amino]-2-oxidanyl-propoxy]benzenecarbonitrile" NON-POLYMER 52 27 . data_comp_G90 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -G90 N1 N NSP 0 5.612 -10.428 18.215 -G90 C12 C CSP 0 5.233 -9.700 19.021 -G90 C7 C CR6 0 4.740 -8.842 20.066 -G90 C6 C CR6 0 5.423 -8.745 21.297 -G90 C11 C CR16 0 4.927 -7.912 22.296 -G90 C10 C CR16 0 3.771 -7.176 22.075 -G90 C9 C CR16 0 3.098 -7.265 20.866 -G90 C8 C CR16 0 3.580 -8.092 19.869 -G90 O2 O O2 0 6.554 -9.510 21.431 -G90 C5 C CH2 0 7.745 -8.905 21.954 -G90 C4 C CH1 0 8.938 -9.787 21.635 -G90 O1 O OH1 0 8.603 -11.163 21.735 -G90 C3 C CH2 0 9.481 -9.493 20.245 -G90 N N NT1 0 10.597 -10.391 19.915 -G90 CA C CT 0 11.123 -10.408 18.519 -G90 C1 C CH3 0 11.181 -9.010 17.905 -G90 C2 C CH3 0 10.192 -11.294 17.694 -G90 CB C CH2 0 12.555 -11.026 18.570 -G90 CG C CR5 0 13.147 -11.419 17.248 -G90 CD2 C CR56 0 14.017 -10.615 16.430 -G90 CE3 C CR16 0 14.544 -9.320 16.542 -G90 CZ3 C CR16 0 15.362 -8.841 15.538 -G90 CH2 C CR16 0 15.668 -9.623 14.420 -G90 CZ2 C CR16 0 15.167 -10.900 14.274 -G90 CE2 C CR56 0 14.339 -11.385 15.289 -G90 NE1 N NR5 0 13.707 -12.594 15.416 -G90 CD1 C CR15 0 13.004 -12.608 16.591 -G90 H11 H H 0 5.376 -7.844 23.121 -G90 H10 H H 0 3.442 -6.612 22.756 -G90 H9 H H 0 2.312 -6.761 20.723 -G90 H8 H H 0 3.123 -8.152 19.048 -G90 H51C H H 0 7.660 -8.801 22.924 -G90 H52C H H 0 7.870 -8.018 21.557 -G90 H4 H H 0 9.651 -9.593 22.295 -G90 H1 H H 0 9.275 -11.616 21.985 -G90 H31C H H 0 9.785 -8.562 20.218 -G90 H32C H H 0 8.761 -9.597 19.591 -G90 H H H 0 11.276 -10.199 20.480 -G90 H11C H H 0 11.578 -8.391 18.543 -G90 H12C H H 0 10.280 -8.712 17.683 -G90 H13C H H 0 11.718 -9.025 17.094 -G90 H21C H H 0 10.325 -11.117 16.745 -G90 H22C H H 0 9.266 -11.109 17.927 -G90 H23C H H 0 10.388 -12.231 17.877 -G90 HB1C H H 0 12.523 -11.820 19.147 -G90 HB2C H H 0 13.152 -10.375 18.999 -G90 HE3 H H 0 14.343 -8.786 17.293 -G90 HZ3 H H 0 15.722 -7.971 15.607 -G90 HH2 H H 0 16.229 -9.271 13.751 -G90 HZ2 H H 0 15.374 -11.426 13.520 -G90 HE1 H H 0 13.746 -13.254 14.841 -G90 HD1 H H 0 12.485 -13.337 16.894 +G90 N1 N1 N NSP 0 6.901 -1.799 -1.650 +G90 C12 C12 C CSP 0 6.919 -0.974 -0.858 +G90 C7 C7 C CR6 0 6.942 0.057 0.136 +G90 C6 C6 C CR6 0 5.735 0.586 0.594 +G90 C11 C11 C CR16 0 5.778 1.591 1.563 +G90 C10 C10 C CR16 0 6.987 2.041 2.054 +G90 C9 C9 C CR16 0 8.177 1.511 1.599 +G90 C8 C8 C CR16 0 8.159 0.523 0.645 +G90 O2 O2 O O 0 4.622 0.028 -0.001 +G90 C5 C5 C CH2 0 3.272 0.395 0.358 +G90 C4 C4 C CH1 0 2.287 -0.389 -0.494 +G90 O1 O1 O OH1 0 2.549 -1.779 -0.361 +G90 C3 C3 C CH2 0 0.851 -0.102 -0.094 +G90 N N N N31 0 -0.124 -0.671 -1.044 +G90 CA CA C CT 0 -1.525 -0.085 -1.170 +G90 C1 C1 C CH3 0 -2.289 -1.127 -2.019 +G90 C2 C2 C CH3 0 -1.439 1.233 -1.976 +G90 CB CB C CH2 0 -2.249 0.138 0.201 +G90 CG CG C CR5 0 -3.689 0.566 0.237 +G90 CD2 CD2 C CR56 0 -4.843 -0.295 0.366 +G90 CE3 CE3 C CR16 0 -5.025 -1.679 0.464 +G90 CZ3 CZ3 C CR16 0 -6.305 -2.177 0.570 +G90 CH2 CH2 C CR16 0 -7.412 -1.330 0.580 +G90 CZ2 CZ2 C CR16 0 -7.274 0.036 0.481 +G90 CE2 CE2 C CR56 0 -5.981 0.541 0.375 +G90 NE1 NE1 N NH1 0 -5.542 1.835 0.267 +G90 CD1 CD1 C CR15 0 -4.175 1.840 0.196 +G90 H11 H11 H H 0 4.979 1.969 1.890 +G90 H10 H10 H H 0 6.997 2.720 2.710 +G90 H9 H9 H H 0 9.000 1.825 1.941 +G90 H8 H8 H H 0 8.968 0.157 0.330 +G90 H51C H51C H H 0 3.145 1.359 0.216 +G90 H52C H52C H H 0 3.124 0.204 1.310 +G90 H4 H4 H H 0 2.415 -0.129 -1.447 +G90 H1 H1 H H 0 2.129 -2.242 -0.962 +G90 H31C H31C H H 0 0.719 0.869 -0.029 +G90 H32C H32C H H 0 0.685 -0.482 0.796 +G90 H H H H 0 -0.184 -1.518 -0.810 +G90 H11C H11C H H 0 -1.800 -1.299 -2.847 +G90 H12C H12C H H 0 -3.180 -0.794 -2.237 +G90 H13C H13C H H 0 -2.373 -1.961 -1.520 +G90 H21C H21C H H 0 -2.337 1.566 -2.167 +G90 H22C H22C H H 0 -0.967 1.077 -2.816 +G90 H23C H23C H H 0 -0.956 1.904 -1.459 +G90 HB1C HB1C H H 0 -1.738 0.810 0.699 +G90 HB2C HB2C H H 0 -2.174 -0.701 0.704 +G90 HE3 HE3 H H 0 -4.283 -2.260 0.458 +G90 HZ3 HZ3 H H 0 -6.435 -3.108 0.638 +G90 HH2 HH2 H H 0 -8.274 -1.699 0.654 +G90 HZ2 HZ2 H H 0 -8.023 0.607 0.490 +G90 HE1 HE1 H H 0 -6.051 2.543 0.251 +G90 HD1 HD1 H H 0 -3.649 2.620 0.114 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +G90 N1 N(CC[6a]) +G90 C12 C(C[6a]C[6a]2)(N) +G90 C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN){1|C<3>,2|H<1>} +G90 C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +G90 C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +G90 C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +G90 C9 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +G90 C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +G90 O2 O(C[6a]C[6a]2)(CCHH) +G90 C5 C(OC[6a])(CCHO)(H)2 +G90 C4 C(CHHN)(CHHO)(OH)(H) +G90 O1 O(CCCH)(H) +G90 C3 C(CCHO)(NCH)(H)2 +G90 N N(CCHH)(CC3)(H) +G90 CA C(CC[5a]HH)(CH3)2(NCH) +G90 C1 C(CCCN)(H)3 +G90 C2 C(CCCN)(H)3 +G90 CB C(C[5a]C[5a,6a]C[5a])(CCCN)(H)2 +G90 CG C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>} +G90 CD2 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,4|H<1>} +G90 CE3 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +G90 CZ3 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +G90 CH2 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +G90 CZ2 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +G90 CE2 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>} +G90 NE1 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>} +G90 CD1 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>} +G90 H11 H(C[6a]C[6a]2) +G90 H10 H(C[6a]C[6a]2) +G90 H9 H(C[6a]C[6a]2) +G90 H8 H(C[6a]C[6a]2) +G90 H51C H(CCHO) +G90 H52C H(CCHO) +G90 H4 H(CCCO) +G90 H1 H(OC) +G90 H31C H(CCHN) +G90 H32C H(CCHN) +G90 H H(NCC) +G90 H11C H(CCHH) +G90 H12C H(CCHH) +G90 H13C H(CCHH) +G90 H21C H(CCHH) +G90 H22C H(CCHH) +G90 H23C H(CCHH) +G90 HB1C H(CC[5a]CH) +G90 HB2C H(CC[5a]CH) +G90 HE3 H(C[6a]C[5a,6a]C[6a]) +G90 HZ3 H(C[6a]C[6a]2) +G90 HH2 H(C[6a]C[6a]2) +G90 HZ2 H(C[6a]C[5a,6a]C[6a]) +G90 HE1 H(N[5a]C[5a,6a]C[5a]) +G90 HD1 H(C[5a]C[5a]N[5a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -G90 N1 C12 TRIPLE n 1.149 0.0200 1.149 0.0200 -G90 C12 C7 SINGLE n 1.438 0.0100 1.438 0.0100 -G90 C7 C6 DOUBLE y 1.405 0.0100 1.405 0.0100 -G90 C7 C8 SINGLE y 1.392 0.0100 1.392 0.0100 -G90 C6 C11 SINGLE y 1.387 0.0100 1.387 0.0100 -G90 C6 O2 SINGLE n 1.369 0.0100 1.369 0.0100 -G90 C11 C10 DOUBLE y 1.384 0.0100 1.384 0.0100 -G90 C10 C9 SINGLE y 1.384 0.0111 1.384 0.0111 -G90 C9 C8 DOUBLE y 1.380 0.0100 1.380 0.0100 -G90 O2 C5 SINGLE n 1.432 0.0101 1.432 0.0101 -G90 C5 C4 SINGLE n 1.513 0.0130 1.513 0.0130 -G90 C4 O1 SINGLE n 1.418 0.0108 1.418 0.0108 -G90 C4 C3 SINGLE n 1.519 0.0100 1.519 0.0100 -G90 C3 N SINGLE n 1.466 0.0100 1.466 0.0100 -G90 N CA SINGLE n 1.485 0.0100 1.485 0.0100 -G90 CA C1 SINGLE n 1.524 0.0104 1.524 0.0104 -G90 CA C2 SINGLE n 1.524 0.0104 1.524 0.0104 -G90 CA CB SINGLE n 1.553 0.0119 1.553 0.0119 -G90 CB CG SINGLE n 1.498 0.0100 1.498 0.0100 -G90 CG CD2 SINGLE y 1.439 0.0100 1.439 0.0100 -G90 CG CD1 DOUBLE y 1.365 0.0100 1.365 0.0100 -G90 CD2 CE3 DOUBLE y 1.399 0.0100 1.399 0.0100 -G90 CD2 CE2 SINGLE y 1.411 0.0100 1.411 0.0100 -G90 CE3 CZ3 SINGLE y 1.377 0.0100 1.377 0.0100 -G90 CZ3 CH2 DOUBLE y 1.395 0.0112 1.395 0.0112 -G90 CH2 CZ2 SINGLE y 1.376 0.0100 1.376 0.0100 -G90 CZ2 CE2 DOUBLE y 1.394 0.0100 1.394 0.0100 -G90 CE2 NE1 SINGLE y 1.370 0.0100 1.370 0.0100 -G90 NE1 CD1 SINGLE y 1.369 0.0100 1.369 0.0100 -G90 C11 H11 SINGLE n 1.082 0.0130 0.942 0.0129 -G90 C10 H10 SINGLE n 1.082 0.0130 0.943 0.0183 -G90 C9 H9 SINGLE n 1.082 0.0130 0.944 0.0150 -G90 C8 H8 SINGLE n 1.082 0.0130 0.942 0.0184 -G90 C5 H51C SINGLE n 1.089 0.0100 0.979 0.0131 -G90 C5 H52C SINGLE n 1.089 0.0100 0.979 0.0131 -G90 C4 H4 SINGLE n 1.089 0.0100 0.991 0.0104 -G90 O1 H1 SINGLE n 0.970 0.0120 0.848 0.0200 -G90 C3 H31C SINGLE n 1.089 0.0100 0.980 0.0143 -G90 C3 H32C SINGLE n 1.089 0.0100 0.980 0.0143 -G90 N H SINGLE n 1.036 0.0160 0.902 0.0200 -G90 C1 H11C SINGLE n 1.089 0.0100 0.974 0.0147 -G90 C1 H12C SINGLE n 1.089 0.0100 0.974 0.0147 -G90 C1 H13C SINGLE n 1.089 0.0100 0.974 0.0147 -G90 C2 H21C SINGLE n 1.089 0.0100 0.974 0.0147 -G90 C2 H22C SINGLE n 1.089 0.0100 0.974 0.0147 -G90 C2 H23C SINGLE n 1.089 0.0100 0.974 0.0147 -G90 CB HB1C SINGLE n 1.089 0.0100 0.982 0.0147 -G90 CB HB2C SINGLE n 1.089 0.0100 0.982 0.0147 -G90 CE3 HE3 SINGLE n 1.082 0.0130 0.944 0.0200 -G90 CZ3 HZ3 SINGLE n 1.082 0.0130 0.944 0.0181 -G90 CH2 HH2 SINGLE n 1.082 0.0130 0.941 0.0181 -G90 CZ2 HZ2 SINGLE n 1.082 0.0130 0.942 0.0188 -G90 NE1 HE1 SINGLE n 1.016 0.0100 0.877 0.0200 -G90 CD1 HD1 SINGLE n 1.082 0.0130 0.945 0.0191 +G90 N1 C12 TRIPLE n 1.143 0.0104 1.143 0.0104 +G90 C12 C7 SINGLE n 1.433 0.0100 1.433 0.0100 +G90 C7 C6 DOUBLE y 1.393 0.0100 1.393 0.0100 +G90 C7 C8 SINGLE y 1.399 0.0100 1.399 0.0100 +G90 C6 C11 SINGLE y 1.388 0.0100 1.388 0.0100 +G90 C6 O2 SINGLE n 1.368 0.0123 1.368 0.0123 +G90 C11 C10 DOUBLE y 1.381 0.0100 1.381 0.0100 +G90 C10 C9 SINGLE y 1.383 0.0105 1.383 0.0105 +G90 C9 C8 DOUBLE y 1.376 0.0100 1.376 0.0100 +G90 O2 C5 SINGLE n 1.440 0.0119 1.440 0.0119 +G90 C5 C4 SINGLE n 1.510 0.0162 1.510 0.0162 +G90 C4 O1 SINGLE n 1.418 0.0109 1.418 0.0109 +G90 C4 C3 SINGLE n 1.512 0.0108 1.512 0.0108 +G90 C3 N SINGLE n 1.466 0.0100 1.466 0.0100 +G90 N CA SINGLE n 1.491 0.0146 1.491 0.0146 +G90 CA C1 SINGLE n 1.526 0.0139 1.526 0.0139 +G90 CA C2 SINGLE n 1.526 0.0139 1.526 0.0139 +G90 CA CB SINGLE n 1.552 0.0105 1.552 0.0105 +G90 CB CG SINGLE n 1.499 0.0100 1.499 0.0100 +G90 CG CD2 SINGLE y 1.445 0.0100 1.445 0.0100 +G90 CG CD1 DOUBLE y 1.364 0.0100 1.364 0.0100 +G90 CD2 CE3 DOUBLE y 1.399 0.0100 1.399 0.0100 +G90 CD2 CE2 SINGLE y 1.412 0.0100 1.412 0.0100 +G90 CE3 CZ3 SINGLE y 1.377 0.0100 1.377 0.0100 +G90 CZ3 CH2 DOUBLE y 1.394 0.0120 1.394 0.0120 +G90 CH2 CZ2 SINGLE y 1.376 0.0101 1.376 0.0101 +G90 CZ2 CE2 DOUBLE y 1.393 0.0100 1.393 0.0100 +G90 CE2 NE1 SINGLE y 1.370 0.0100 1.370 0.0100 +G90 NE1 CD1 SINGLE y 1.369 0.0100 1.369 0.0100 +G90 C11 H11 SINGLE n 1.085 0.0150 0.943 0.0166 +G90 C10 H10 SINGLE n 1.085 0.0150 0.944 0.0200 +G90 C9 H9 SINGLE n 1.085 0.0150 0.945 0.0183 +G90 C8 H8 SINGLE n 1.085 0.0150 0.942 0.0182 +G90 C5 H51C SINGLE n 1.092 0.0100 0.982 0.0101 +G90 C5 H52C SINGLE n 1.092 0.0100 0.982 0.0101 +G90 C4 H4 SINGLE n 1.092 0.0100 0.996 0.0200 +G90 O1 H1 SINGLE n 0.972 0.0180 0.864 0.0200 +G90 C3 H31C SINGLE n 1.092 0.0100 0.981 0.0171 +G90 C3 H32C SINGLE n 1.092 0.0100 0.981 0.0171 +G90 N H SINGLE n 1.018 0.0520 0.874 0.0200 +G90 C1 H11C SINGLE n 1.092 0.0100 0.975 0.0146 +G90 C1 H12C SINGLE n 1.092 0.0100 0.975 0.0146 +G90 C1 H13C SINGLE n 1.092 0.0100 0.975 0.0146 +G90 C2 H21C SINGLE n 1.092 0.0100 0.975 0.0146 +G90 C2 H22C SINGLE n 1.092 0.0100 0.975 0.0146 +G90 C2 H23C SINGLE n 1.092 0.0100 0.975 0.0146 +G90 CB HB1C SINGLE n 1.092 0.0100 0.980 0.0162 +G90 CB HB2C SINGLE n 1.092 0.0100 0.980 0.0162 +G90 CE3 HE3 SINGLE n 1.085 0.0150 0.942 0.0199 +G90 CZ3 HZ3 SINGLE n 1.085 0.0150 0.943 0.0167 +G90 CH2 HH2 SINGLE n 1.085 0.0150 0.941 0.0176 +G90 CZ2 HZ2 SINGLE n 1.085 0.0150 0.942 0.0181 +G90 NE1 HE1 SINGLE n 1.013 0.0120 0.873 0.0200 +G90 CD1 HD1 SINGLE n 1.085 0.0150 0.944 0.0195 loop_ _chem_comp_angle.comp_id @@ -144,99 +202,99 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -G90 N1 C12 C7 177.968 1.50 -G90 C12 C7 C6 120.043 1.50 -G90 C12 C7 C8 120.691 1.50 -G90 C6 C7 C8 119.266 1.50 -G90 C7 C6 C11 119.627 1.50 -G90 C7 C6 O2 116.339 1.50 -G90 C11 C6 O2 124.034 1.50 -G90 C6 C11 C10 119.596 1.50 -G90 C6 C11 H11 120.166 1.50 -G90 C10 C11 H11 120.238 1.50 -G90 C11 C10 C9 120.621 1.50 -G90 C11 C10 H10 119.505 1.50 -G90 C9 C10 H10 119.874 1.50 -G90 C10 C9 C8 120.120 1.50 -G90 C10 C9 H9 119.985 1.50 -G90 C8 C9 H9 119.894 1.50 -G90 C7 C8 C9 120.769 1.50 -G90 C7 C8 H8 119.473 1.50 -G90 C9 C8 H8 119.757 1.50 -G90 C6 O2 C5 118.032 1.50 -G90 O2 C5 C4 107.433 2.98 -G90 O2 C5 H51C 109.978 1.50 -G90 O2 C5 H52C 109.978 1.50 -G90 C4 C5 H51C 110.231 1.50 -G90 C4 C5 H52C 110.231 1.50 -G90 H51C C5 H52C 108.824 1.50 -G90 C5 C4 O1 109.201 3.00 -G90 C5 C4 C3 111.094 2.85 -G90 C5 C4 H4 108.439 1.50 -G90 O1 C4 C3 109.290 2.07 -G90 O1 C4 H4 108.395 1.50 -G90 C3 C4 H4 108.552 1.50 -G90 C4 O1 H1 110.408 2.04 -G90 C4 C3 N 110.916 1.50 -G90 C4 C3 H31C 109.093 1.50 -G90 C4 C3 H32C 109.093 1.50 -G90 N C3 H31C 109.559 1.50 -G90 N C3 H32C 109.559 1.50 -G90 H31C C3 H32C 107.997 1.50 -G90 C3 N CA 115.917 1.50 -G90 C3 N H 107.590 1.84 -G90 CA N H 107.085 3.00 -G90 N CA C1 109.604 2.97 -G90 N CA C2 109.604 2.97 -G90 N CA CB 111.883 2.59 -G90 C1 CA C2 109.912 1.50 -G90 C1 CA CB 110.041 2.08 -G90 C2 CA CB 110.041 2.08 -G90 CA C1 H11C 109.555 1.50 -G90 CA C1 H12C 109.555 1.50 -G90 CA C1 H13C 109.555 1.50 -G90 H11C C1 H12C 109.412 1.50 -G90 H11C C1 H13C 109.412 1.50 -G90 H12C C1 H13C 109.412 1.50 -G90 CA C2 H21C 109.555 1.50 -G90 CA C2 H22C 109.555 1.50 -G90 CA C2 H23C 109.555 1.50 -G90 H21C C2 H22C 109.412 1.50 -G90 H21C C2 H23C 109.412 1.50 -G90 H22C C2 H23C 109.412 1.50 -G90 CA CB CG 110.747 2.16 -G90 CA CB HB1C 108.353 1.50 -G90 CA CB HB2C 108.353 1.50 -G90 CG CB HB1C 108.962 1.50 -G90 CG CB HB2C 108.962 1.50 -G90 HB1C CB HB2C 107.724 1.50 -G90 CB CG CD2 126.379 1.63 -G90 CB CG CD1 127.508 1.57 -G90 CD2 CG CD1 106.112 1.50 -G90 CG CD2 CE3 134.307 1.50 -G90 CG CD2 CE2 106.987 1.50 -G90 CE3 CD2 CE2 118.706 1.50 -G90 CD2 CE3 CZ3 118.817 1.50 -G90 CD2 CE3 HE3 120.505 1.50 -G90 CZ3 CE3 HE3 120.678 1.50 -G90 CE3 CZ3 CH2 121.212 1.50 -G90 CE3 CZ3 HZ3 119.471 1.50 -G90 CH2 CZ3 HZ3 119.316 1.50 -G90 CZ3 CH2 CZ2 121.628 1.50 -G90 CZ3 CH2 HH2 119.240 1.50 -G90 CZ2 CH2 HH2 119.132 1.50 -G90 CH2 CZ2 CE2 117.385 1.50 -G90 CH2 CZ2 HZ2 121.477 1.50 -G90 CE2 CZ2 HZ2 121.137 1.50 -G90 CD2 CE2 CZ2 122.250 1.50 -G90 CD2 CE2 NE1 107.455 1.50 -G90 CZ2 CE2 NE1 130.294 1.50 -G90 CE2 NE1 CD1 109.042 1.50 -G90 CE2 NE1 HE1 125.630 1.60 -G90 CD1 NE1 HE1 125.328 1.77 -G90 CG CD1 NE1 110.404 1.50 -G90 CG CD1 HD1 125.159 1.59 -G90 NE1 CD1 HD1 124.437 1.50 +G90 N1 C12 C7 180.000 3.00 +G90 C12 C7 C6 119.504 1.50 +G90 C12 C7 C8 120.782 1.50 +G90 C6 C7 C8 119.713 1.50 +G90 C7 C6 C11 118.923 1.50 +G90 C7 C6 O2 116.492 1.50 +G90 C11 C6 O2 124.586 2.58 +G90 C6 C11 C10 119.764 1.50 +G90 C6 C11 H11 120.052 1.50 +G90 C10 C11 H11 120.184 1.50 +G90 C11 C10 C9 120.769 1.50 +G90 C11 C10 H10 119.420 1.50 +G90 C9 C10 H10 119.810 1.50 +G90 C10 C9 C8 120.312 1.50 +G90 C10 C9 H9 119.899 1.50 +G90 C8 C9 H9 119.789 1.50 +G90 C7 C8 C9 120.518 1.50 +G90 C7 C8 H8 119.513 2.11 +G90 C9 C8 H8 119.969 1.50 +G90 C6 O2 C5 117.683 1.91 +G90 O2 C5 C4 107.334 3.00 +G90 O2 C5 H51C 110.033 1.50 +G90 O2 C5 H52C 110.033 1.50 +G90 C4 C5 H51C 110.388 1.50 +G90 C4 C5 H52C 110.388 1.50 +G90 H51C C5 H52C 108.521 1.50 +G90 C5 C4 O1 109.332 3.00 +G90 C5 C4 C3 110.558 3.00 +G90 C5 C4 H4 108.458 1.50 +G90 O1 C4 C3 109.148 1.58 +G90 O1 C4 H4 108.656 1.50 +G90 C3 C4 H4 108.805 1.50 +G90 C4 O1 H1 109.812 3.00 +G90 C4 C3 N 111.208 2.40 +G90 C4 C3 H31C 109.727 1.50 +G90 C4 C3 H32C 109.727 1.50 +G90 N C3 H31C 109.559 1.50 +G90 N C3 H32C 109.559 1.50 +G90 H31C C3 H32C 108.043 1.50 +G90 C3 N CA 116.178 1.50 +G90 C3 N H 107.590 3.00 +G90 CA N H 107.738 3.00 +G90 N CA C1 109.539 3.00 +G90 N CA C2 109.539 3.00 +G90 N CA CB 111.845 3.00 +G90 C1 CA C2 109.871 1.78 +G90 C1 CA CB 110.085 2.98 +G90 C2 CA CB 110.085 2.98 +G90 CA C1 H11C 109.576 1.50 +G90 CA C1 H12C 109.576 1.50 +G90 CA C1 H13C 109.576 1.50 +G90 H11C C1 H12C 109.381 1.55 +G90 H11C C1 H13C 109.381 1.55 +G90 H12C C1 H13C 109.381 1.55 +G90 CA C2 H21C 109.576 1.50 +G90 CA C2 H22C 109.576 1.50 +G90 CA C2 H23C 109.576 1.50 +G90 H21C C2 H22C 109.381 1.55 +G90 H21C C2 H23C 109.381 1.55 +G90 H22C C2 H23C 109.381 1.55 +G90 CA CB CG 111.290 3.00 +G90 CA CB HB1C 108.270 1.77 +G90 CA CB HB2C 108.270 1.77 +G90 CG CB HB1C 108.909 1.50 +G90 CG CB HB2C 108.909 1.50 +G90 HB1C CB HB2C 107.743 1.50 +G90 CB CG CD2 126.414 2.39 +G90 CB CG CD1 127.363 1.98 +G90 CD2 CG CD1 106.223 1.50 +G90 CG CD2 CE3 134.327 1.50 +G90 CG CD2 CE2 106.978 1.50 +G90 CE3 CD2 CE2 118.695 1.50 +G90 CD2 CE3 CZ3 118.811 1.50 +G90 CD2 CE3 HE3 120.479 1.50 +G90 CZ3 CE3 HE3 120.709 1.50 +G90 CE3 CZ3 CH2 121.228 1.50 +G90 CE3 CZ3 HZ3 119.424 1.50 +G90 CH2 CZ3 HZ3 119.348 1.50 +G90 CZ3 CH2 CZ2 121.574 1.50 +G90 CZ3 CH2 HH2 119.272 1.50 +G90 CZ2 CH2 HH2 119.154 1.50 +G90 CH2 CZ2 CE2 117.418 1.50 +G90 CH2 CZ2 HZ2 121.386 1.50 +G90 CE2 CZ2 HZ2 121.196 1.50 +G90 CD2 CE2 CZ2 122.273 1.50 +G90 CD2 CE2 NE1 107.438 1.50 +G90 CZ2 CE2 NE1 130.289 1.50 +G90 CE2 NE1 CD1 109.057 1.50 +G90 CE2 NE1 HE1 125.577 3.00 +G90 CD1 NE1 HE1 125.366 3.00 +G90 CG CD1 NE1 110.303 1.50 +G90 CG CD1 HD1 125.325 2.99 +G90 NE1 CD1 HD1 124.372 1.81 loop_ _chem_comp_tor.comp_id @@ -248,34 +306,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -G90 sp3_sp3_13 C5 C4 O1 H1 180.000 10.0 3 -G90 sp3_sp3_16 N C3 C4 C5 180.000 10.0 3 -G90 sp3_sp3_25 C4 C3 N CA 180.000 10.0 3 -G90 sp3_sp3_32 C1 CA N C3 -60.000 10.0 3 -G90 sp3_sp3_38 H11C C1 CA N -60.000 10.0 3 -G90 sp3_sp3_46 H21C C2 CA N 180.000 10.0 3 -G90 sp3_sp3_55 N CA CB CG 180.000 10.0 3 -G90 sp2_sp3_2 CD2 CG CB CA -90.000 10.0 6 -G90 const_24 CE3 CD2 CG CB 0.000 10.0 2 -G90 const_62 NE1 CD1 CG CB 180.000 10.0 2 -G90 const_39 CG CD2 CE3 CZ3 180.000 10.0 2 -G90 const_26 CG CD2 CE2 CZ2 180.000 10.0 2 -G90 other_tor_1 N1 C12 C7 C6 90.000 10.0 1 -G90 const_41 CD2 CE3 CZ3 CH2 0.000 10.0 2 -G90 const_45 CZ2 CH2 CZ3 CE3 0.000 10.0 2 -G90 const_49 CZ3 CH2 CZ2 CE2 0.000 10.0 2 -G90 const_53 CD2 CE2 CZ2 CH2 0.000 10.0 2 -G90 const_29 CD2 CE2 NE1 CD1 0.000 10.0 2 -G90 const_33 CG CD1 NE1 CE2 0.000 10.0 2 -G90 const_sp2_sp2_4 O2 C6 C7 C12 0.000 5.0 2 -G90 const_59 C12 C7 C8 C9 180.000 10.0 2 -G90 const_sp2_sp2_6 C10 C11 C6 O2 180.000 5.0 2 -G90 sp2_sp2_1 C7 C6 O2 C5 180.000 5.0 2 -G90 const_sp2_sp2_9 C9 C10 C11 C6 0.000 5.0 2 -G90 const_13 C11 C10 C9 C8 0.000 10.0 2 -G90 const_17 C7 C8 C9 C10 0.000 10.0 2 -G90 sp3_sp3_1 C4 C5 O2 C6 180.000 10.0 3 -G90 sp3_sp3_4 O1 C4 C5 O2 180.000 10.0 3 +G90 sp3_sp3_1 C5 C4 O1 H1 180.000 10.0 3 +G90 sp3_sp3_2 N C3 C4 C5 180.000 10.0 3 +G90 sp3_sp3_3 C4 C3 N CA 180.000 10.0 3 +G90 sp3_sp3_4 C1 CA N C3 -60.000 10.0 3 +G90 sp3_sp3_5 H11C C1 CA N -60.000 10.0 3 +G90 sp3_sp3_6 H21C C2 CA N 180.000 10.0 3 +G90 sp3_sp3_7 N CA CB CG 180.000 10.0 3 +G90 sp2_sp3_1 CD2 CG CB CA -90.000 20.0 6 +G90 const_0 CE3 CD2 CG CB 0.000 0.0 1 +G90 const_1 NE1 CD1 CG CB 180.000 0.0 1 +G90 const_2 CG CD2 CE3 CZ3 180.000 0.0 1 +G90 const_3 CG CD2 CE2 CZ2 180.000 0.0 1 +G90 const_4 CD2 CE3 CZ3 CH2 0.000 0.0 1 +G90 const_5 CZ2 CH2 CZ3 CE3 0.000 0.0 1 +G90 const_6 CZ3 CH2 CZ2 CE2 0.000 0.0 1 +G90 const_7 CD2 CE2 CZ2 CH2 0.000 0.0 1 +G90 const_8 CD2 CE2 NE1 CD1 0.000 0.0 1 +G90 const_9 CG CD1 NE1 CE2 0.000 0.0 1 +G90 const_10 O2 C6 C7 C12 0.000 0.0 1 +G90 const_11 C12 C7 C8 C9 180.000 0.0 1 +G90 const_12 C10 C11 C6 O2 180.000 0.0 1 +G90 sp2_sp2_1 C7 C6 O2 C5 180.000 5.0 2 +G90 const_13 C9 C10 C11 C6 0.000 0.0 1 +G90 const_14 C11 C10 C9 C8 0.000 0.0 1 +G90 const_15 C7 C8 C9 C10 0.000 0.0 1 +G90 sp2_sp3_2 C4 C5 O2 C6 180.000 20.0 3 +G90 sp3_sp3_8 O1 C4 C5 O2 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -286,42 +343,71 @@ _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign G90 chir_1 C4 O1 C5 C3 positive -G90 chir_2 CA N CB C1 both -G90 chir_3 N CA C3 H both +G90 chir_2 CA N CB C1 both +G90 chir_3 N CA C3 H both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -G90 plan-1 CB 0.020 +G90 plan-1 CB 0.020 G90 plan-1 CD1 0.020 G90 plan-1 CD2 0.020 G90 plan-1 CE2 0.020 G90 plan-1 CE3 0.020 -G90 plan-1 CG 0.020 -G90 plan-1 CH2 0.020 +G90 plan-1 CG 0.020 G90 plan-1 CZ2 0.020 -G90 plan-1 CZ3 0.020 G90 plan-1 HD1 0.020 G90 plan-1 HE1 0.020 -G90 plan-1 HE3 0.020 -G90 plan-1 HH2 0.020 -G90 plan-1 HZ2 0.020 -G90 plan-1 HZ3 0.020 G90 plan-1 NE1 0.020 -G90 plan-2 C10 0.020 -G90 plan-2 C11 0.020 -G90 plan-2 C12 0.020 -G90 plan-2 C6 0.020 -G90 plan-2 C7 0.020 -G90 plan-2 C8 0.020 -G90 plan-2 C9 0.020 -G90 plan-2 H10 0.020 -G90 plan-2 H11 0.020 -G90 plan-2 H8 0.020 -G90 plan-2 H9 0.020 -G90 plan-2 O2 0.020 +G90 plan-2 CD2 0.020 +G90 plan-2 CE2 0.020 +G90 plan-2 CE3 0.020 +G90 plan-2 CG 0.020 +G90 plan-2 CH2 0.020 +G90 plan-2 CZ2 0.020 +G90 plan-2 CZ3 0.020 +G90 plan-2 HE3 0.020 +G90 plan-2 HH2 0.020 +G90 plan-2 HZ2 0.020 +G90 plan-2 HZ3 0.020 +G90 plan-2 NE1 0.020 +G90 plan-3 C10 0.020 +G90 plan-3 C11 0.020 +G90 plan-3 C12 0.020 +G90 plan-3 C6 0.020 +G90 plan-3 C7 0.020 +G90 plan-3 C8 0.020 +G90 plan-3 C9 0.020 +G90 plan-3 H10 0.020 +G90 plan-3 H11 0.020 +G90 plan-3 H8 0.020 +G90 plan-3 H9 0.020 +G90 plan-3 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +G90 ring-1 CG YES +G90 ring-1 CD2 YES +G90 ring-1 CE2 YES +G90 ring-1 NE1 YES +G90 ring-1 CD1 YES +G90 ring-2 CD2 YES +G90 ring-2 CE3 YES +G90 ring-2 CZ3 YES +G90 ring-2 CH2 YES +G90 ring-2 CZ2 YES +G90 ring-2 CE2 YES +G90 ring-3 C7 YES +G90 ring-3 C6 YES +G90 ring-3 C11 YES +G90 ring-3 C10 YES +G90 ring-3 C9 YES +G90 ring-3 C8 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -329,20 +415,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -G90 SMILES ACDLabs 12.01 N#Cc3ccccc3OCC(O)CNC(C)(C)Cc2c1ccccc1nc2 -G90 InChI InChI 1.03 InChI=1S/C22H25N3O2/c1-22(2,11-17-13-24-20-9-5-4-8-19(17)20)25-14-18(26)15-27-21-10-6-3-7-16(21)12-23/h3-10,13,18,24-26H,11,14-15H2,1-2H3/t18-/m0/s1 -G90 InChIKey InChI 1.03 FBMYKMYQHCBIGU-SFHVURJKSA-N -G90 SMILES_CANONICAL CACTVS 3.385 CC(C)(Cc1c[nH]c2ccccc12)NC[C@H](O)COc3ccccc3C#N -G90 SMILES CACTVS 3.385 CC(C)(Cc1c[nH]c2ccccc12)NC[CH](O)COc3ccccc3C#N -G90 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 CC(C)(Cc1c[nH]c2c1cccc2)NC[C@@H](COc3ccccc3C#N)O -G90 SMILES "OpenEye OEToolkits" 1.9.2 CC(C)(Cc1c[nH]c2c1cccc2)NCC(COc3ccccc3C#N)O +G90 SMILES ACDLabs 12.01 "N#Cc3ccccc3OCC(O)CNC(C)(C)Cc2c1ccccc1nc2" +G90 InChI InChI 1.03 "InChI=1S/C22H25N3O2/c1-22(2,11-17-13-24-20-9-5-4-8-19(17)20)25-14-18(26)15-27-21-10-6-3-7-16(21)12-23/h3-10,13,18,24-26H,11,14-15H2,1-2H3/t18-/m0/s1" +G90 InChIKey InChI 1.03 FBMYKMYQHCBIGU-SFHVURJKSA-N +G90 SMILES_CANONICAL CACTVS 3.385 "CC(C)(Cc1c[nH]c2ccccc12)NC[C@H](O)COc3ccccc3C#N" +G90 SMILES CACTVS 3.385 "CC(C)(Cc1c[nH]c2ccccc12)NC[CH](O)COc3ccccc3C#N" +G90 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(Cc1c[nH]c2c1cccc2)NC[C@@H](COc3ccccc3C#N)O" +G90 SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)(Cc1c[nH]c2c1cccc2)NCC(COc3ccccc3C#N)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -G90 acedrg 243 "dictionary generator" -G90 acedrg_database 11 "data source" -G90 rdkit 2017.03.2 "Chemoinformatics tool" -G90 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +G90 acedrg 326 "dictionary generator" +G90 acedrg_database 12 "data source" +G90 rdkit 2023.03.3 "Chemoinformatics tool" +G90 servalcat 0.4.120 'optimization tool' diff --git a/g/G93.cif b/g/G93.cif index 6571eb98c..22453fcd9 100644 --- a/g/G93.cif +++ b/g/G93.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,148 +7,213 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -G93 G93 "4-{2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S)-piperidin-3-ylmethoxy]-1H-imidazo[4,5-c]pyridin-4-yl}-2-methylbut-3-yn-2-ol" NON-POLYMER 58 31 . -# +G93 G93 "4-{2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S)-piperidin-3-ylmethoxy]-1H-imidazo[4,5-c]pyridin-4-yl}-2-methylbut-3-yn-2-ol" NON-POLYMER 58 31 . + data_comp_G93 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -G93 C3 C CSP 0 26.631 -56.009 -2.454 -G93 N2 N NT 0 27.201 -57.569 1.968 -G93 N3 N NRD5 0 25.879 -56.463 0.479 -G93 C2 C CR6 0 27.439 -56.714 -1.498 -G93 O2 O O2 0 29.879 -58.713 1.172 -G93 N1 N NRD6 0 28.627 -57.197 -1.923 -G93 C1 C CR56 0 27.031 -56.873 -0.167 -G93 N6 N NH2 0 23.971 -54.553 1.781 -G93 C17 C CR5 0 24.041 -55.551 2.696 -G93 N5 N NRD5 0 23.230 -55.651 3.721 -G93 O3 O O2 0 23.628 -56.803 4.408 -G93 N4 N NRD5 0 24.691 -57.379 3.755 -G93 C16 C CR5 0 24.950 -56.617 2.726 -G93 C15 C CR5 0 26.014 -56.903 1.778 -G93 C13 C CH2 0 27.731 -58.180 3.205 -G93 C14 C CH3 0 28.725 -57.291 3.904 -G93 C4 C CSP 0 25.965 -55.341 -3.182 -G93 C5 C CT 0 25.142 -54.440 -4.007 -G93 C7 C CH3 0 23.991 -53.880 -3.175 -G93 C6 C CH3 0 26.016 -53.341 -4.603 -G93 O1 O OH1 0 24.569 -55.187 -5.096 -G93 C12 C CR56 0 27.852 -57.552 0.742 -G93 C9 C CR6 0 29.083 -58.058 0.270 -G93 C8 C CR16 0 29.424 -57.850 -1.061 -G93 C10 C CH2 0 31.005 -59.503 0.757 -G93 C11 C CH1 0 31.569 -60.255 1.948 -G93 C18 C CH2 0 30.620 -61.359 2.407 -G93 N7 N NT1 0 31.216 -62.121 3.513 -G93 C19 C CH2 0 31.479 -61.252 4.668 -G93 C20 C CH2 0 32.425 -60.118 4.322 -G93 C21 C CH2 0 31.910 -59.338 3.124 -G93 HN6 H H 0 24.560 -54.510 1.130 -G93 HN6A H H 0 23.335 -53.950 1.839 -G93 H13 H H 0 28.158 -59.033 2.976 -G93 H13A H H 0 26.989 -58.370 3.811 -G93 H14 H H 0 29.062 -57.742 4.698 -G93 H14A H H 0 28.291 -56.460 4.162 -G93 H14B H H 0 29.465 -57.097 3.303 -G93 H7 H H 0 23.145 -54.057 -3.623 -G93 H7A H H 0 24.096 -52.920 -3.060 -G93 H7B H H 0 23.980 -54.304 -2.298 -G93 H6 H H 0 26.412 -53.651 -5.436 -G93 H6A H H 0 26.727 -53.111 -3.978 -G93 H6B H H 0 25.479 -52.549 -4.782 -G93 HO1 H H 0 25.177 -55.621 -5.501 -G93 H8 H H 0 30.245 -58.181 -1.384 -G93 H10 H H 0 31.694 -58.923 0.378 -G93 H10A H H 0 30.727 -60.140 0.070 -G93 H11 H H 0 32.409 -60.684 1.653 -G93 H18 H H 0 29.774 -60.961 2.701 -G93 H18A H H 0 30.433 -61.962 1.657 -G93 HN7 H H 0 31.985 -62.473 3.247 -G93 H19 H H 0 31.868 -61.788 5.389 -G93 H19A H H 0 30.631 -60.879 4.987 -G93 H20 H H 0 33.310 -60.486 4.121 -G93 H20A H H 0 32.508 -59.521 5.094 -G93 H21 H H 0 31.119 -58.843 3.387 -G93 H21A H H 0 32.582 -58.698 2.844 +G93 C3 C3 C CSP 0 26.609 -55.836 -2.341 +G93 N2 N2 N NH0 0 27.217 -57.673 1.934 +G93 N3 N3 N N20 0 25.975 -56.434 0.545 +G93 C2 C2 C CR6 0 27.433 -56.639 -1.469 +G93 O2 O2 O O 0 29.819 -58.937 0.998 +G93 N1 N1 N N20 0 28.567 -57.160 -1.969 +G93 C1 C1 C CR56 0 27.076 -56.874 -0.139 +G93 N6 N6 N NH2 0 23.783 -54.846 1.558 +G93 C17 C17 C CR5 0 23.990 -55.663 2.604 +G93 N5 N5 N N20 0 23.237 -55.677 3.677 +G93 O3 O3 O O 0 23.794 -56.647 4.508 +G93 N4 N4 N N20 0 24.897 -57.218 3.925 +G93 C16 C16 C CR5 0 25.051 -56.624 2.775 +G93 C15 C15 C CR5 0 26.077 -56.902 1.776 +G93 C13 C13 C CH2 0 27.674 -58.359 3.154 +G93 C14 C14 C CH3 0 28.412 -57.433 4.090 +G93 C4 C4 C CSP 0 25.941 -55.168 -3.076 +G93 C5 C5 C CT 0 25.128 -54.339 -3.993 +G93 C7 C7 C CH3 0 23.925 -53.778 -3.245 +G93 C6 C6 C CH3 0 26.002 -53.245 -4.591 +G93 O1 O1 O OH1 0 24.681 -55.146 -5.096 +G93 C12 C12 C CR56 0 27.873 -57.650 0.702 +G93 C9 C9 C CR6 0 29.056 -58.183 0.146 +G93 C8 C8 C CR16 0 29.348 -57.902 -1.195 +G93 C10 C10 C CH2 0 31.077 -59.586 0.721 +G93 C11 C11 C CH1 0 31.596 -60.312 1.963 +G93 C18 C18 C CH2 0 30.675 -61.461 2.400 +G93 N7 N7 N N31 0 31.111 -62.178 3.613 +G93 C19 C19 C CH2 0 31.405 -61.276 4.743 +G93 C20 C20 C CH2 0 32.340 -60.124 4.395 +G93 C21 C21 C CH2 0 31.880 -59.381 3.153 +G93 HN6 HN6 H H 0 23.114 -54.282 1.574 +G93 HN6A HN6A H H 0 24.310 -54.870 0.862 +G93 H13 H13 H H 0 28.262 -59.100 2.904 +G93 H13A H13A H H 0 26.901 -58.741 3.617 +G93 H14 H14 H H 0 28.682 -57.923 4.885 +G93 H14A H14A H H 0 27.830 -56.698 4.345 +G93 H14B H14B H H 0 29.200 -57.081 3.643 +G93 H7 H7 H H 0 23.381 -53.242 -3.850 +G93 H7A H7A H H 0 24.226 -53.225 -2.502 +G93 H7B H7B H H 0 23.389 -54.513 -2.899 +G93 H6 H6 H H 0 26.744 -53.651 -5.071 +G93 H6A H6A H H 0 26.352 -52.678 -3.881 +G93 H6B H6B H H 0 25.477 -52.705 -5.209 +G93 HO1 HO1 H H 0 24.297 -55.857 -4.832 +G93 H8 H8 H H 0 30.143 -58.256 -1.579 +G93 H10 H10 H H 0 31.739 -58.917 0.427 +G93 H10A H10A H H 0 30.966 -60.228 -0.020 +G93 H11 H11 H H 0 32.462 -60.714 1.697 +G93 H18 H18 H H 0 30.615 -62.108 1.668 +G93 H18A H18A H H 0 29.775 -61.108 2.554 +G93 HN7 HN7 H H 0 31.835 -62.675 3.443 +G93 H19 H19 H H 0 31.810 -61.800 5.461 +G93 H19A H19A H H 0 30.564 -60.911 5.082 +G93 H20 H20 H H 0 33.244 -60.477 4.249 +G93 H20A H20A H H 0 32.378 -59.502 5.152 +G93 H21 H21 H H 0 31.078 -58.878 3.365 +G93 H21A H21A H H 0 32.565 -58.743 2.896 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +G93 C3 C(C[6a]C[5a,6a]N[6a])(CC) +G93 N2 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCHH){1|N<2>,1|O<2>,3|C<3>} +G93 N3 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|C<2>,1|C<4>,2|C<3>,2|N<2>} +G93 C2 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(CC){1|H<1>,1|N<3>,2|C<3>} +G93 O2 O(C[6a]C[5a,6a]C[6a])(CC[6]HH) +G93 N1 N[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H){1|C<3>,1|N<2>,1|O<2>} +G93 C1 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]N[6a]C)(N[5a]C[5a]){1|C<4>,1|O<2>,2|C<3>} +G93 N6 N(C[5a]C[5a]N[5a])(H)2 +G93 C17 C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){1|N<2>,1|N<3>} +G93 N5 N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>} +G93 O3 O[5a](N[5a]C[5a])2{1|C<3>,1|N<3>} +G93 N4 N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<2>,2|N<3>} +G93 C16 C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<4>,2|C<3>} +G93 C15 C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a]){1|N<2>,1|N<3>,1|O<2>,2|C<3>} +G93 C13 C(N[5a]C[5a,6a]C[5a])(CH3)(H)2 +G93 C14 C(CN[5a]HH)(H)3 +G93 C4 C(CC[6a])(CCCO) +G93 C5 C(CH3)2(CC)(OH) +G93 C7 C(CCCO)(H)3 +G93 C6 C(CCCO)(H)3 +G93 O1 O(CC3)(H) +G93 C12 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]O)(N[5a]C[5a]C){1|C<2>,1|C<3>,1|H<1>,1|N<2>} +G93 C9 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H)(OC){1|C<4>,1|N<2>,2|C<3>} +G93 C8 C[6a](C[6a]C[5a,6a]O)(N[6a]C[6a])(H){1|C<2>,1|C<3>,1|N<3>} +G93 C10 C(C[6]C[6]2H)(OC[6a])(H)2 +G93 C11 C[6](C[6]C[6]HH)(C[6]N[6]HH)(CHHO)(H){1|C<4>,3|H<1>} +G93 C18 C[6](C[6]C[6]CH)(N[6]C[6]H)(H)2{1|C<4>,4|H<1>} +G93 N7 N[6](C[6]C[6]HH)2(H){2|C<4>,3|H<1>} +G93 C19 C[6](C[6]C[6]HH)(N[6]C[6]H)(H)2{1|C<4>,4|H<1>} +G93 C20 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +G93 C21 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|N<3>,4|H<1>} +G93 HN6 H(NC[5a]H) +G93 HN6A H(NC[5a]H) +G93 H13 H(CN[5a]CH) +G93 H13A H(CN[5a]CH) +G93 H14 H(CCHH) +G93 H14A H(CCHH) +G93 H14B H(CCHH) +G93 H7 H(CCHH) +G93 H7A H(CCHH) +G93 H7B H(CCHH) +G93 H6 H(CCHH) +G93 H6A H(CCHH) +G93 H6B H(CCHH) +G93 HO1 H(OC) +G93 H8 H(C[6a]C[6a]N[6a]) +G93 H10 H(CC[6]HO) +G93 H10A H(CC[6]HO) +G93 H11 H(C[6]C[6]2C) +G93 H18 H(C[6]C[6]N[6]H) +G93 H18A H(C[6]C[6]N[6]H) +G93 HN7 H(N[6]C[6]2) +G93 H19 H(C[6]C[6]N[6]H) +G93 H19A H(C[6]C[6]N[6]H) +G93 H20 H(C[6]C[6]2H) +G93 H20A H(C[6]C[6]2H) +G93 H21 H(C[6]C[6]2H) +G93 H21A H(C[6]C[6]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -G93 C3 C2 SINGLE n 1.437 0.0100 1.437 0.0100 -G93 C3 C4 TRIPLE n 1.192 0.0100 1.192 0.0100 -G93 N2 C15 SINGLE y 1.371 0.0105 1.371 0.0105 -G93 N2 C13 SINGLE n 1.471 0.0147 1.471 0.0147 -G93 N2 C12 SINGLE y 1.384 0.0100 1.384 0.0100 -G93 N3 C1 SINGLE y 1.381 0.0200 1.381 0.0200 -G93 N3 C15 DOUBLE y 1.381 0.0200 1.381 0.0200 -G93 C2 N1 DOUBLE y 1.343 0.0139 1.343 0.0139 -G93 C2 C1 SINGLE y 1.399 0.0120 1.399 0.0120 -G93 O2 C9 SINGLE n 1.365 0.0100 1.365 0.0100 -G93 O2 C10 SINGLE n 1.434 0.0101 1.434 0.0101 -G93 N1 C8 SINGLE y 1.334 0.0134 1.334 0.0134 -G93 C1 C12 DOUBLE y 1.397 0.0100 1.397 0.0100 -G93 N6 C17 SINGLE n 1.355 0.0109 1.355 0.0109 -G93 C17 N5 DOUBLE y 1.310 0.0100 1.310 0.0100 -G93 C17 C16 SINGLE y 1.385 0.0200 1.385 0.0200 -G93 N5 O3 SINGLE y 1.402 0.0100 1.402 0.0100 -G93 O3 N4 SINGLE y 1.376 0.0100 1.376 0.0100 -G93 N4 C16 DOUBLE y 1.305 0.0100 1.305 0.0100 -G93 C16 C15 SINGLE n 1.449 0.0100 1.449 0.0100 -G93 C13 C14 SINGLE n 1.505 0.0147 1.505 0.0147 -G93 C4 C5 SINGLE n 1.471 0.0100 1.471 0.0100 -G93 C5 C7 SINGLE n 1.517 0.0132 1.517 0.0132 -G93 C5 C6 SINGLE n 1.517 0.0132 1.517 0.0132 -G93 C5 O1 SINGLE n 1.437 0.0100 1.437 0.0100 -G93 C12 C9 SINGLE y 1.404 0.0100 1.404 0.0100 -G93 C9 C8 DOUBLE y 1.381 0.0102 1.381 0.0102 -G93 C10 C11 SINGLE n 1.515 0.0100 1.515 0.0100 -G93 C11 C18 SINGLE n 1.525 0.0100 1.525 0.0100 -G93 C11 C21 SINGLE n 1.526 0.0112 1.526 0.0112 -G93 C18 N7 SINGLE n 1.467 0.0111 1.467 0.0111 -G93 N7 C19 SINGLE n 1.467 0.0100 1.467 0.0100 -G93 C19 C20 SINGLE n 1.515 0.0100 1.515 0.0100 -G93 C20 C21 SINGLE n 1.517 0.0103 1.517 0.0103 -G93 N6 HN6 SINGLE n 1.016 0.0100 0.879 0.0200 -G93 N6 HN6A SINGLE n 1.016 0.0100 0.879 0.0200 -G93 C13 H13 SINGLE n 1.089 0.0100 0.984 0.0200 -G93 C13 H13A SINGLE n 1.089 0.0100 0.984 0.0200 -G93 C14 H14 SINGLE n 1.089 0.0100 0.973 0.0158 -G93 C14 H14A SINGLE n 1.089 0.0100 0.973 0.0158 -G93 C14 H14B SINGLE n 1.089 0.0100 0.973 0.0158 -G93 C7 H7 SINGLE n 1.089 0.0100 0.973 0.0146 -G93 C7 H7A SINGLE n 1.089 0.0100 0.973 0.0146 -G93 C7 H7B SINGLE n 1.089 0.0100 0.973 0.0146 -G93 C6 H6 SINGLE n 1.089 0.0100 0.973 0.0146 -G93 C6 H6A SINGLE n 1.089 0.0100 0.973 0.0146 -G93 C6 H6B SINGLE n 1.089 0.0100 0.973 0.0146 -G93 O1 HO1 SINGLE n 0.970 0.0120 0.848 0.0200 -G93 C8 H8 SINGLE n 1.082 0.0130 0.944 0.0200 -G93 C10 H10 SINGLE n 1.089 0.0100 0.977 0.0100 -G93 C10 H10A SINGLE n 1.089 0.0100 0.977 0.0100 -G93 C11 H11 SINGLE n 1.089 0.0100 0.988 0.0159 -G93 C18 H18 SINGLE n 1.089 0.0100 0.980 0.0172 -G93 C18 H18A SINGLE n 1.089 0.0100 0.980 0.0172 -G93 N7 HN7 SINGLE n 1.036 0.0160 0.887 0.0200 -G93 C19 H19 SINGLE n 1.089 0.0100 0.979 0.0126 -G93 C19 H19A SINGLE n 1.089 0.0100 0.979 0.0126 -G93 C20 H20 SINGLE n 1.089 0.0100 0.980 0.0120 -G93 C20 H20A SINGLE n 1.089 0.0100 0.980 0.0120 -G93 C21 H21 SINGLE n 1.089 0.0100 0.970 0.0100 -G93 C21 H21A SINGLE n 1.089 0.0100 0.970 0.0100 +G93 C3 C2 SINGLE n 1.444 0.0100 1.444 0.0100 +G93 C3 C4 TRIPLE n 1.196 0.0100 1.196 0.0100 +G93 N2 C15 SINGLE y 1.369 0.0136 1.369 0.0136 +G93 N2 C13 SINGLE n 1.468 0.0100 1.468 0.0100 +G93 N2 C12 SINGLE y 1.386 0.0113 1.386 0.0113 +G93 N3 C1 SINGLE y 1.378 0.0200 1.378 0.0200 +G93 N3 C15 DOUBLE y 1.320 0.0100 1.320 0.0100 +G93 C2 N1 DOUBLE y 1.347 0.0100 1.347 0.0100 +G93 C2 C1 SINGLE y 1.398 0.0100 1.398 0.0100 +G93 O2 C9 SINGLE n 1.364 0.0100 1.364 0.0100 +G93 O2 C10 SINGLE n 1.436 0.0100 1.436 0.0100 +G93 N1 C8 SINGLE y 1.328 0.0100 1.328 0.0100 +G93 C1 C12 DOUBLE y 1.393 0.0200 1.393 0.0200 +G93 N6 C17 SINGLE n 1.342 0.0100 1.342 0.0100 +G93 C17 N5 DOUBLE y 1.311 0.0100 1.311 0.0100 +G93 C17 C16 SINGLE y 1.438 0.0100 1.438 0.0100 +G93 N5 O3 SINGLE y 1.397 0.0143 1.397 0.0143 +G93 O3 N4 SINGLE y 1.373 0.0100 1.373 0.0100 +G93 N4 C16 DOUBLE y 1.302 0.0100 1.302 0.0100 +G93 C16 C15 SINGLE n 1.452 0.0100 1.452 0.0100 +G93 C13 C14 SINGLE n 1.508 0.0113 1.508 0.0113 +G93 C4 C5 SINGLE n 1.479 0.0100 1.479 0.0100 +G93 C5 C7 SINGLE n 1.519 0.0100 1.519 0.0100 +G93 C5 C6 SINGLE n 1.519 0.0100 1.519 0.0100 +G93 C5 O1 SINGLE n 1.435 0.0100 1.435 0.0100 +G93 C12 C9 SINGLE y 1.404 0.0100 1.404 0.0100 +G93 C9 C8 DOUBLE y 1.387 0.0155 1.387 0.0155 +G93 C10 C11 SINGLE n 1.520 0.0100 1.520 0.0100 +G93 C11 C18 SINGLE n 1.526 0.0100 1.526 0.0100 +G93 C11 C21 SINGLE n 1.526 0.0109 1.526 0.0109 +G93 C18 N7 SINGLE n 1.468 0.0100 1.468 0.0100 +G93 N7 C19 SINGLE n 1.467 0.0100 1.467 0.0100 +G93 C19 C20 SINGLE n 1.512 0.0137 1.512 0.0137 +G93 C20 C21 SINGLE n 1.512 0.0106 1.512 0.0106 +G93 N6 HN6 SINGLE n 1.013 0.0120 0.874 0.0200 +G93 N6 HN6A SINGLE n 1.013 0.0120 0.874 0.0200 +G93 C13 H13 SINGLE n 1.092 0.0100 0.981 0.0139 +G93 C13 H13A SINGLE n 1.092 0.0100 0.981 0.0139 +G93 C14 H14 SINGLE n 1.092 0.0100 0.972 0.0134 +G93 C14 H14A SINGLE n 1.092 0.0100 0.972 0.0134 +G93 C14 H14B SINGLE n 1.092 0.0100 0.972 0.0134 +G93 C7 H7 SINGLE n 1.092 0.0100 0.973 0.0153 +G93 C7 H7A SINGLE n 1.092 0.0100 0.973 0.0153 +G93 C7 H7B SINGLE n 1.092 0.0100 0.973 0.0153 +G93 C6 H6 SINGLE n 1.092 0.0100 0.973 0.0153 +G93 C6 H6A SINGLE n 1.092 0.0100 0.973 0.0153 +G93 C6 H6B SINGLE n 1.092 0.0100 0.973 0.0153 +G93 O1 HO1 SINGLE n 0.972 0.0180 0.846 0.0200 +G93 C8 H8 SINGLE n 1.085 0.0150 0.951 0.0100 +G93 C10 H10 SINGLE n 1.092 0.0100 0.986 0.0128 +G93 C10 H10A SINGLE n 1.092 0.0100 0.986 0.0128 +G93 C11 H11 SINGLE n 1.092 0.0100 0.991 0.0139 +G93 C18 H18 SINGLE n 1.092 0.0100 0.978 0.0114 +G93 C18 H18A SINGLE n 1.092 0.0100 0.978 0.0114 +G93 N7 HN7 SINGLE n 1.018 0.0520 0.890 0.0200 +G93 C19 H19 SINGLE n 1.092 0.0100 0.977 0.0114 +G93 C19 H19A SINGLE n 1.092 0.0100 0.977 0.0114 +G93 C20 H20 SINGLE n 1.092 0.0100 0.981 0.0167 +G93 C20 H20A SINGLE n 1.092 0.0100 0.981 0.0167 +G93 C21 H21 SINGLE n 1.092 0.0100 0.970 0.0100 +G93 C21 H21A SINGLE n 1.092 0.0100 0.970 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -157,114 +221,115 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -G93 C2 C3 C4 180.000 3.00 -G93 C15 N2 C13 127.776 1.50 -G93 C15 N2 C12 107.594 1.50 -G93 C13 N2 C12 124.544 1.50 -G93 C1 N3 C15 104.631 1.50 -G93 C3 C2 N1 117.149 1.50 -G93 C3 C2 C1 122.494 2.65 -G93 N1 C2 C1 120.356 1.80 -G93 C9 O2 C10 116.850 1.96 -G93 C2 N1 C8 118.362 1.50 -G93 N3 C1 C2 131.216 1.50 -G93 N3 C1 C12 108.248 1.50 -G93 C2 C1 C12 120.536 2.02 -G93 C17 N6 HN6 119.959 1.50 -G93 C17 N6 HN6A 119.959 1.50 -G93 HN6 N6 HN6A 120.083 1.50 -G93 N6 C17 N5 124.039 1.50 -G93 N6 C17 C16 127.631 1.50 -G93 N5 C17 C16 108.330 1.50 -G93 C17 N5 O3 105.870 1.50 -G93 N5 O3 N4 110.482 1.50 -G93 O3 N4 C16 106.511 1.50 -G93 C17 C16 N4 108.807 2.56 -G93 C17 C16 C15 129.107 2.37 -G93 N4 C16 C15 122.086 1.77 -G93 N2 C15 N3 113.789 1.80 -G93 N2 C15 C16 122.823 3.00 -G93 N3 C15 C16 123.388 2.71 -G93 N2 C13 C14 112.610 1.50 -G93 N2 C13 H13 108.458 1.53 -G93 N2 C13 H13A 108.458 1.53 -G93 C14 C13 H13 109.402 1.50 -G93 C14 C13 H13A 109.402 1.50 -G93 H13 C13 H13A 108.460 1.50 -G93 C13 C14 H14 109.472 1.72 -G93 C13 C14 H14A 109.472 1.72 -G93 C13 C14 H14B 109.472 1.72 -G93 H14 C14 H14A 109.442 1.50 -G93 H14 C14 H14B 109.442 1.50 -G93 H14A C14 H14B 109.442 1.50 -G93 C3 C4 C5 177.220 1.59 -G93 C4 C5 C7 110.170 1.50 -G93 C4 C5 C6 110.170 1.50 -G93 C4 C5 O1 109.191 1.50 -G93 C7 C5 C6 111.537 1.50 -G93 C7 C5 O1 107.932 2.16 -G93 C6 C5 O1 107.932 2.16 -G93 C5 C7 H7 109.579 1.50 -G93 C5 C7 H7A 109.579 1.50 -G93 C5 C7 H7B 109.579 1.50 -G93 H7 C7 H7A 109.441 1.50 -G93 H7 C7 H7B 109.441 1.50 -G93 H7A C7 H7B 109.441 1.50 -G93 C5 C6 H6 109.579 1.50 -G93 C5 C6 H6A 109.579 1.50 -G93 C5 C6 H6B 109.579 1.50 -G93 H6 C6 H6A 109.441 1.50 -G93 H6 C6 H6B 109.441 1.50 -G93 H6A C6 H6B 109.441 1.50 -G93 C5 O1 HO1 109.320 1.50 -G93 N2 C12 C1 108.312 1.50 -G93 N2 C12 C9 132.793 1.52 -G93 C1 C12 C9 118.895 1.59 -G93 O2 C9 C12 119.037 3.00 -G93 O2 C9 C8 121.198 3.00 -G93 C12 C9 C8 119.766 1.50 -G93 N1 C8 C9 122.085 1.50 -G93 N1 C8 H8 118.764 1.50 -G93 C9 C8 H8 119.152 1.50 -G93 O2 C10 C11 108.764 1.50 -G93 O2 C10 H10 109.760 1.50 -G93 O2 C10 H10A 109.760 1.50 -G93 C11 C10 H10 109.628 1.50 -G93 C11 C10 H10A 109.628 1.50 -G93 H10 C10 H10A 108.321 1.50 -G93 C10 C11 C18 110.883 1.50 -G93 C10 C11 C21 111.331 1.62 -G93 C10 C11 H11 107.420 1.84 -G93 C18 C11 C21 109.880 1.50 -G93 C18 C11 H11 107.832 1.50 -G93 C21 C11 H11 107.583 1.50 -G93 C11 C18 N7 110.258 1.51 -G93 C11 C18 H18 109.290 1.50 -G93 C11 C18 H18A 109.290 1.50 -G93 N7 C18 H18 109.326 1.50 -G93 N7 C18 H18A 109.326 1.50 -G93 H18 C18 H18A 108.200 1.50 -G93 C18 N7 C19 110.415 1.50 -G93 C18 N7 HN7 109.383 3.00 -G93 C19 N7 HN7 108.409 1.90 -G93 N7 C19 C20 111.538 1.95 -G93 N7 C19 H19 109.046 1.50 -G93 N7 C19 H19A 109.046 1.50 -G93 C20 C19 H19 109.268 1.50 -G93 C20 C19 H19A 109.268 1.50 -G93 H19 C19 H19A 108.210 1.50 -G93 C19 C20 C21 110.340 1.50 -G93 C19 C20 H20 108.932 1.50 -G93 C19 C20 H20A 108.932 1.50 -G93 C21 C20 H20 109.500 1.50 -G93 C21 C20 H20A 109.500 1.50 -G93 H20 C20 H20A 108.022 1.50 -G93 C11 C21 C20 112.072 1.50 -G93 C11 C21 H21 109.162 1.50 -G93 C11 C21 H21A 109.162 1.50 -G93 C20 C21 H21 109.433 1.50 -G93 C20 C21 H21A 109.433 1.50 -G93 H21 C21 H21A 107.919 1.50 +G93 C2 C3 C4 180.000 3.00 +G93 C15 N2 C13 126.868 1.50 +G93 C15 N2 C12 106.892 1.50 +G93 C13 N2 C12 126.239 2.75 +G93 C1 N3 C15 105.737 1.50 +G93 C3 C2 N1 118.433 1.50 +G93 C3 C2 C1 121.430 3.00 +G93 N1 C2 C1 120.138 1.50 +G93 C9 O2 C10 117.193 3.00 +G93 C2 N1 C8 118.288 2.88 +G93 N3 C1 C2 130.228 1.94 +G93 N3 C1 C12 109.418 1.50 +G93 C2 C1 C12 120.355 3.00 +G93 C17 N6 HN6 119.924 3.00 +G93 C17 N6 HN6A 119.924 3.00 +G93 HN6 N6 HN6A 120.152 3.00 +G93 N6 C17 N5 124.323 1.50 +G93 N6 C17 C16 127.593 1.50 +G93 N5 C17 C16 108.084 1.50 +G93 C17 N5 O3 105.447 1.50 +G93 N5 O3 N4 111.180 1.50 +G93 O3 N4 C16 105.605 1.50 +G93 C17 C16 N4 109.684 1.50 +G93 C17 C16 C15 128.383 3.00 +G93 N4 C16 C15 121.933 3.00 +G93 N2 C15 N3 111.705 1.50 +G93 N2 C15 C16 124.052 1.50 +G93 N3 C15 C16 124.243 1.98 +G93 N2 C13 C14 112.274 1.50 +G93 N2 C13 H13 108.839 1.50 +G93 N2 C13 H13A 108.839 1.50 +G93 C14 C13 H13 109.354 1.50 +G93 C14 C13 H13A 109.354 1.50 +G93 H13 C13 H13A 108.207 1.50 +G93 C13 C14 H14 109.534 1.50 +G93 C13 C14 H14A 109.534 1.50 +G93 C13 C14 H14B 109.534 1.50 +G93 H14 C14 H14A 109.418 1.50 +G93 H14 C14 H14B 109.418 1.50 +G93 H14A C14 H14B 109.418 1.50 +G93 C3 C4 C5 180.000 3.00 +G93 C4 C5 C7 109.930 1.50 +G93 C4 C5 C6 109.930 1.50 +G93 C4 C5 O1 109.352 1.79 +G93 C7 C5 C6 111.160 1.50 +G93 C7 C5 O1 108.191 3.00 +G93 C6 C5 O1 108.191 3.00 +G93 C5 C7 H7 109.503 1.50 +G93 C5 C7 H7A 109.503 1.50 +G93 C5 C7 H7B 109.503 1.50 +G93 H7 C7 H7A 109.423 1.92 +G93 H7 C7 H7B 109.423 1.92 +G93 H7A C7 H7B 109.423 1.92 +G93 C5 C6 H6 109.503 1.50 +G93 C5 C6 H6A 109.503 1.50 +G93 C5 C6 H6B 109.503 1.50 +G93 H6 C6 H6A 109.423 1.92 +G93 H6 C6 H6B 109.423 1.92 +G93 H6A C6 H6B 109.423 1.92 +G93 C5 O1 HO1 108.762 3.00 +G93 N2 C12 C1 106.247 1.50 +G93 N2 C12 C9 134.808 1.57 +G93 C1 C12 C9 118.945 3.00 +G93 O2 C9 C12 114.988 1.50 +G93 O2 C9 C8 125.370 2.60 +G93 C12 C9 C8 119.641 1.73 +G93 N1 C8 C9 122.633 1.50 +G93 N1 C8 H8 118.532 1.50 +G93 C9 C8 H8 118.835 1.50 +G93 O2 C10 C11 108.433 1.50 +G93 O2 C10 H10 109.862 1.50 +G93 O2 C10 H10A 109.862 1.50 +G93 C11 C10 H10 109.653 1.50 +G93 C11 C10 H10A 109.653 1.50 +G93 H10 C10 H10A 107.812 2.92 +G93 C10 C11 C18 110.833 1.50 +G93 C10 C11 C21 111.358 2.16 +G93 C10 C11 H11 107.351 2.95 +G93 C18 C11 C21 109.551 1.83 +G93 C18 C11 H11 107.517 1.50 +G93 C21 C11 H11 107.539 2.72 +G93 C11 C18 N7 114.955 1.50 +G93 C11 C18 H18 109.285 1.50 +G93 C11 C18 H18A 109.285 1.50 +G93 N7 C18 H18 109.249 1.50 +G93 N7 C18 H18A 109.249 1.50 +G93 H18 C18 H18A 108.223 1.50 +G93 C18 N7 C19 110.704 1.50 +G93 C18 N7 HN7 110.291 3.00 +G93 C19 N7 HN7 108.616 3.00 +G93 N7 C19 C20 111.476 3.00 +G93 N7 C19 H19 109.208 1.50 +G93 N7 C19 H19A 109.208 1.50 +G93 C20 C19 H19 109.558 1.66 +G93 C20 C19 H19A 109.558 1.66 +G93 H19 C19 H19A 108.333 1.56 +G93 C19 C20 C21 110.289 1.78 +G93 C19 C20 H20 109.125 1.61 +G93 C19 C20 H20A 109.125 1.61 +G93 C21 C20 H20 109.441 1.50 +G93 C21 C20 H20A 109.441 1.50 +G93 H20 C20 H20A 107.996 1.76 +G93 C11 C21 C20 112.157 1.50 +G93 C11 C21 H21 109.154 1.50 +G93 C11 C21 H21A 109.154 1.50 +G93 C20 C21 H21 109.443 1.50 +G93 C20 C21 H21A 109.443 1.50 +G93 H21 C21 H21A 107.916 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -275,39 +340,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -G93 other_tor_3 C2 C3 C4 C5 180.000 10.0 1 -G93 other_tor_1 C4 C3 C2 N1 90.000 10.0 1 -G93 const_28 C16 N4 O3 N5 0.000 10.0 2 -G93 const_29 C17 C16 N4 O3 0.000 10.0 2 -G93 sp2_sp2_7 N2 C15 C16 C17 180.000 5.0 2 -G93 sp3_sp3_43 N2 C13 C14 H14 180.000 10.0 3 -G93 sp3_sp3_52 C4 C5 C7 H7 180.000 10.0 3 -G93 sp3_sp3_64 C4 C5 C6 H6 60.000 10.0 3 -G93 sp3_sp3_71 C4 C5 O1 HO1 60.000 10.0 3 -G93 const_sp2_sp2_2 N3 C15 N2 C13 180.000 5.0 2 -G93 sp2_sp3_2 C15 N2 C13 C14 -90.000 10.0 6 -G93 const_32 C1 C12 N2 C13 180.000 10.0 2 -G93 const_24 N2 C12 C9 O2 0.000 10.0 2 -G93 const_18 N1 C8 C9 O2 180.000 10.0 2 -G93 sp3_sp3_73 O2 C10 C11 C18 180.000 10.0 3 -G93 sp3_sp3_4 C10 C11 C18 N7 -60.000 10.0 3 -G93 sp3_sp3_85 C10 C11 C21 C20 60.000 10.0 3 -G93 sp3_sp3_10 C11 C18 N7 C19 -60.000 10.0 3 -G93 sp3_sp3_16 C20 C19 N7 C18 60.000 10.0 3 -G93 sp3_sp3_22 N7 C19 C20 C21 -60.000 10.0 3 -G93 sp3_sp3_31 C19 C20 C21 C11 60.000 10.0 3 -G93 const_sp2_sp2_5 N2 C15 N3 C1 0.000 5.0 2 -G93 const_sp2_sp2_8 C2 C1 N3 C15 180.000 5.0 2 -G93 const_14 C3 C2 N1 C8 180.000 10.0 2 -G93 const_38 N3 C1 C2 C3 0.000 10.0 2 -G93 sp2_sp2_1 C12 C9 O2 C10 180.000 5.0 2 -G93 sp3_sp3_40 C11 C10 O2 C9 180.000 10.0 3 -G93 const_15 C9 C8 N1 C2 0.000 10.0 2 -G93 const_sp2_sp2_9 N3 C1 C12 N2 0.000 5.0 2 -G93 sp2_sp2_5 N5 C17 N6 HN6 0.000 5.0 2 -G93 const_40 N4 C16 C17 N6 180.000 10.0 2 -G93 const_26 N6 C17 N5 O3 180.000 10.0 2 -G93 const_27 C17 N5 O3 N4 0.000 10.0 2 +G93 const_0 C16 N4 O3 N5 0.000 0.0 1 +G93 const_1 C17 C16 N4 O3 0.000 0.0 1 +G93 sp2_sp2_1 N2 C15 C16 C17 180.000 5.0 2 +G93 sp3_sp3_1 N2 C13 C14 H14 180.000 10.0 3 +G93 sp3_sp3_2 C4 C5 C7 H7 180.000 10.0 3 +G93 sp3_sp3_3 C4 C5 C6 H6 60.000 10.0 3 +G93 sp3_sp3_4 C4 C5 O1 HO1 60.000 10.0 3 +G93 const_2 N3 C15 N2 C13 180.000 0.0 1 +G93 sp2_sp3_1 C15 N2 C13 C14 -90.000 20.0 6 +G93 const_3 C1 C12 N2 C13 180.000 0.0 1 +G93 const_4 N2 C12 C9 O2 0.000 0.0 1 +G93 const_5 N1 C8 C9 O2 180.000 0.0 1 +G93 sp3_sp3_5 O2 C10 C11 C18 180.000 10.0 3 +G93 sp3_sp3_6 C10 C11 C18 N7 -60.000 10.0 3 +G93 sp3_sp3_7 C10 C11 C21 C20 60.000 10.0 3 +G93 sp3_sp3_8 C11 C18 N7 C19 -60.000 10.0 3 +G93 sp3_sp3_9 C20 C19 N7 C18 60.000 10.0 3 +G93 sp3_sp3_10 N7 C19 C20 C21 -60.000 10.0 3 +G93 sp3_sp3_11 C19 C20 C21 C11 60.000 10.0 3 +G93 const_6 N2 C15 N3 C1 0.000 0.0 1 +G93 const_7 C2 C1 N3 C15 180.000 0.0 1 +G93 const_8 C3 C2 N1 C8 180.000 0.0 1 +G93 const_9 N3 C1 C2 C3 0.000 0.0 1 +G93 sp2_sp2_2 C12 C9 O2 C10 180.000 5.0 2 +G93 sp2_sp3_2 C11 C10 O2 C9 180.000 20.0 3 +G93 const_10 C9 C8 N1 C2 0.000 0.0 1 +G93 const_11 N3 C1 C12 N2 0.000 0.0 1 +G93 sp2_sp2_3 N5 C17 N6 HN6 0.000 5.0 2 +G93 const_12 N4 C16 C17 N6 180.000 0.0 1 +G93 const_13 N6 C17 N5 O3 180.000 0.0 1 +G93 const_14 C17 N5 O3 N4 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -316,58 +380,95 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -G93 chir_1 C5 O1 C4 C7 both -G93 chir_2 C11 C10 C18 C21 positive -G93 chir_3 N7 C18 C19 HN7 both +G93 chir_1 C11 C10 C18 C21 positive +G93 chir_2 C5 O1 C4 C7 both +G93 chir_3 N7 C18 C19 HN7 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -G93 plan-1 C1 0.020 -G93 plan-1 C12 0.020 -G93 plan-1 C13 0.020 -G93 plan-1 C15 0.020 -G93 plan-1 C16 0.020 -G93 plan-1 C2 0.020 -G93 plan-1 C3 0.020 -G93 plan-1 C8 0.020 -G93 plan-1 C9 0.020 -G93 plan-1 H8 0.020 -G93 plan-1 N1 0.020 -G93 plan-1 N2 0.020 -G93 plan-1 N3 0.020 -G93 plan-1 O2 0.020 -G93 plan-2 C15 0.020 -G93 plan-2 C16 0.020 -G93 plan-2 C17 0.020 -G93 plan-2 N4 0.020 -G93 plan-2 N5 0.020 -G93 plan-2 N6 0.020 -G93 plan-2 O3 0.020 -G93 plan-3 C17 0.020 -G93 plan-3 HN6 0.020 -G93 plan-3 HN6A 0.020 -G93 plan-3 N6 0.020 +G93 plan-1 C15 0.020 +G93 plan-1 C16 0.020 +G93 plan-1 C17 0.020 +G93 plan-1 N4 0.020 +G93 plan-1 N5 0.020 +G93 plan-1 N6 0.020 +G93 plan-1 O3 0.020 +G93 plan-2 C1 0.020 +G93 plan-2 C12 0.020 +G93 plan-2 C13 0.020 +G93 plan-2 C15 0.020 +G93 plan-2 C16 0.020 +G93 plan-2 C2 0.020 +G93 plan-2 C9 0.020 +G93 plan-2 N2 0.020 +G93 plan-2 N3 0.020 +G93 plan-3 C1 0.020 +G93 plan-3 C12 0.020 +G93 plan-3 C2 0.020 +G93 plan-3 C3 0.020 +G93 plan-3 C8 0.020 +G93 plan-3 C9 0.020 +G93 plan-3 H8 0.020 +G93 plan-3 N1 0.020 +G93 plan-3 N2 0.020 +G93 plan-3 N3 0.020 +G93 plan-3 O2 0.020 +G93 plan-4 C17 0.020 +G93 plan-4 HN6 0.020 +G93 plan-4 HN6A 0.020 +G93 plan-4 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +G93 ring-1 C17 YES +G93 ring-1 N5 YES +G93 ring-1 O3 YES +G93 ring-1 N4 YES +G93 ring-1 C16 YES +G93 ring-2 N2 YES +G93 ring-2 N3 YES +G93 ring-2 C1 YES +G93 ring-2 C15 YES +G93 ring-2 C12 YES +G93 ring-3 C2 YES +G93 ring-3 N1 YES +G93 ring-3 C1 YES +G93 ring-3 C12 YES +G93 ring-3 C9 YES +G93 ring-3 C8 YES +G93 ring-4 C11 NO +G93 ring-4 C18 NO +G93 ring-4 N7 NO +G93 ring-4 C19 NO +G93 ring-4 C20 NO +G93 ring-4 C21 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -G93 SMILES ACDLabs 12.01 n1onc(N)c1c2nc4c(n2CC)c(OCC3CCCNC3)cnc4C#CC(O)(C)C -G93 SMILES_CANONICAL CACTVS 3.370 CCn1c(nc2c(ncc(OC[C@H]3CCCNC3)c12)C#CC(C)(C)O)c4nonc4N -G93 SMILES CACTVS 3.370 CCn1c(nc2c(ncc(OC[CH]3CCCNC3)c12)C#CC(C)(C)O)c4nonc4N -G93 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 CCn1c2c(cnc(c2nc1c3c(non3)N)C#CC(C)(C)O)OC[C@H]4CCCNC4 -G93 SMILES "OpenEye OEToolkits" 1.7.0 CCn1c2c(cnc(c2nc1c3c(non3)N)C#CC(C)(C)O)OCC4CCCNC4 -G93 InChI InChI 1.03 InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1 -G93 InChIKey InChI 1.03 KGPGFQWBCSZGEL-ZDUSSCGKSA-N +G93 SMILES ACDLabs 12.01 "n1onc(N)c1c2nc4c(n2CC)c(OCC3CCCNC3)cnc4C#CC(O)(C)C" +G93 SMILES_CANONICAL CACTVS 3.370 "CCn1c(nc2c(ncc(OC[C@H]3CCCNC3)c12)C#CC(C)(C)O)c4nonc4N" +G93 SMILES CACTVS 3.370 "CCn1c(nc2c(ncc(OC[CH]3CCCNC3)c12)C#CC(C)(C)O)c4nonc4N" +G93 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCn1c2c(cnc(c2nc1c3c(non3)N)C#CC(C)(C)O)OC[C@H]4CCCNC4" +G93 SMILES "OpenEye OEToolkits" 1.7.0 "CCn1c2c(cnc(c2nc1c3c(non3)N)C#CC(C)(C)O)OCC4CCCNC4" +G93 InChI InChI 1.03 "InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1" +G93 InChIKey InChI 1.03 KGPGFQWBCSZGEL-ZDUSSCGKSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -G93 acedrg 243 "dictionary generator" -G93 acedrg_database 11 "data source" -G93 rdkit 2017.03.2 "Chemoinformatics tool" -G93 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +G93 acedrg 326 "dictionary generator" +G93 acedrg_database 12 "data source" +G93 rdkit 2023.03.3 "Chemoinformatics tool" +G93 servalcat 0.4.120 'optimization tool' diff --git a/g/G96.cif b/g/G96.cif index 268c807e0..3cdd8a25d 100644 --- a/g/G96.cif +++ b/g/G96.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,154 +7,222 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -G96 G96 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-{[(2R)-2-amino-3-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol NON-POLYMER 61 34 . -# +G96 G96 "4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-{[(2R)-2-amino-3-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol" NON-POLYMER 61 34 . + data_comp_G96 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -G96 N1 N NRD5 0 -24.108 9.838 -3.612 -G96 N3 N NH2 0 -24.477 13.099 -2.338 -G96 C4 C CR16 0 -34.774 12.296 1.221 -G96 C5 C CR16 0 -33.863 11.954 0.245 -G96 C6 C CR16 0 -33.401 10.647 0.148 -G96 C7 C CH2 0 -31.105 8.536 2.096 -G96 C8 C CR5 0 -24.141 11.959 -2.990 -G96 C10 C CR6 0 -29.193 8.813 0.647 -G96 C13 C CSP 0 -26.781 10.944 2.332 -G96 C15 C CR56 0 -27.538 9.385 -0.991 -G96 C17 C CSP 0 -26.192 11.641 3.108 -G96 C20 C CH3 0 -26.713 13.589 4.502 -G96 C21 C CH2 0 -27.169 8.854 -3.448 -G96 C22 C CH3 0 -27.611 9.851 -4.486 -G96 C24 C CH2 0 -33.346 8.243 0.924 -G96 O3 O OH1 0 -25.185 11.914 5.244 -G96 C18 C CT 0 -25.637 12.609 4.069 -G96 C19 C CH3 0 -24.453 13.329 3.450 -G96 C12 C CR6 0 -27.402 10.189 1.278 -G96 N4 N NRD6 0 -28.546 9.531 1.586 -G96 C14 C CR56 0 -26.867 10.137 -0.019 -G96 N6 N NRD5 0 -25.733 10.711 -0.574 -G96 C16 C CR5 0 -25.735 10.293 -1.885 -G96 N5 N NT 0 -26.811 9.492 -2.166 -G96 C9 C CR5 0 -24.692 10.690 -2.813 -G96 O2 O O2 0 -23.181 10.558 -4.326 -G96 N2 N NRD5 0 -23.216 11.897 -3.917 -G96 C11 C CR16 0 -28.711 8.713 -0.662 -G96 O1 O O2 0 -30.337 8.141 0.938 -G96 C23 C CH1 0 -32.439 7.815 2.088 -G96 N7 N NT2 0 -32.239 6.356 2.074 -G96 C1 C CR6 0 -33.848 9.666 1.027 -G96 C3 C CR16 0 -35.227 11.336 2.102 -G96 C2 C CR16 0 -34.767 10.028 2.006 -G96 HN3 H H 0 -23.859 13.694 -2.147 -G96 HN3A H H 0 -25.313 13.242 -2.106 -G96 H4 H H 0 -35.087 13.185 1.286 -G96 H5 H H 0 -33.551 12.609 -0.359 -G96 H6 H H 0 -32.777 10.421 -0.524 -G96 H7 H H 0 -31.250 9.513 2.090 -G96 H7A H H 0 -30.612 8.305 2.919 -G96 H20 H H 0 -27.384 13.123 5.030 -G96 H20A H H 0 -27.134 13.978 3.715 -G96 H20B H H 0 -26.313 14.296 5.037 -G96 H21 H H 0 -26.386 8.362 -3.781 -G96 H21A H H 0 -27.893 8.208 -3.291 -G96 H22 H H 0 -27.971 9.379 -5.257 -G96 H22A H H 0 -26.851 10.391 -4.764 -G96 H22B H H 0 -28.298 10.428 -4.110 -G96 H24 H H 0 -34.119 7.639 0.892 -G96 H24A H H 0 -32.854 8.138 0.082 -G96 HO3 H H 0 -24.576 11.360 5.032 -G96 H19 H H 0 -23.773 12.680 3.198 -G96 H19A H H 0 -24.079 13.956 4.094 -G96 H19B H H 0 -24.744 13.814 2.658 -G96 H11 H H 0 -29.173 8.204 -1.304 -G96 H23 H H 0 -32.914 8.037 2.922 -G96 HN7 H H 0 -33.018 5.945 2.181 -G96 HN7A H H 0 -31.910 6.106 1.287 -G96 H3 H H 0 -35.851 11.567 2.771 -G96 H2 H H 0 -35.081 9.376 2.612 +G96 N1 N1 N N20 0 -5.234 -3.426 -2.964 +G96 N3 N3 N NH2 0 -6.162 -0.336 -1.526 +G96 C4 C4 C CR16 0 7.975 0.539 2.248 +G96 C5 C5 C CR16 0 6.859 0.337 3.023 +G96 C6 C6 C CR16 0 5.599 0.616 2.519 +G96 C7 C7 C CH2 0 2.756 -0.824 0.819 +G96 C8 C8 C CR5 0 -6.070 -1.517 -2.158 +G96 C10 C10 C CR6 0 0.560 -1.407 -0.092 +G96 C13 C13 C CSP 0 -1.963 1.052 0.806 +G96 C15 C15 C CR56 0 -1.466 -2.115 -1.125 +G96 C17 C17 C CSP 0 -2.451 2.023 1.305 +G96 C20 C20 C CH3 0 -2.192 4.447 1.590 +G96 C21 C21 C CH2 0 -2.205 -4.037 -2.591 +G96 C22 C22 C CH3 0 -1.939 -3.781 -4.053 +G96 C24 C24 C CH2 0 4.062 1.404 0.666 +G96 O3 O3 O OH1 0 -3.094 3.053 3.353 +G96 C18 C18 C CT 0 -3.043 3.229 1.927 +G96 C19 C19 C CH3 0 -4.485 3.381 1.464 +G96 C12 C12 C CR6 0 -1.355 -0.116 0.213 +G96 N4 N4 N N20 0 -0.049 -0.335 0.431 +G96 C14 C14 C CR56 0 -2.097 -1.002 -0.574 +G96 N6 N6 N N20 0 -3.419 -0.996 -0.941 +G96 C16 C16 C CR5 0 -3.609 -2.069 -1.689 +G96 N5 N5 N NH0 0 -2.438 -2.793 -1.839 +G96 C9 C9 C CR5 0 -4.915 -2.372 -2.266 +G96 O2 O2 O O 0 -6.556 -3.278 -3.298 +G96 N2 N2 N N20 0 -7.068 -2.085 -2.792 +G96 C11 C11 C CR16 0 -0.119 -2.326 -0.887 +G96 O1 O1 O O 0 1.876 -1.700 0.074 +G96 C23 C23 C CH1 0 3.347 0.257 -0.082 +G96 N7 N7 N N32 0 4.185 -0.348 -1.143 +G96 C1 C1 C CR6 0 5.437 1.091 1.220 +G96 C3 C3 C CR16 0 7.839 1.017 0.966 +G96 C2 C2 C CR16 0 6.582 1.297 0.455 +G96 HN3 HN3 H H 0 -6.921 0.099 -1.528 +G96 HN3A HN3A H H 0 -5.471 0.004 -1.114 +G96 H4 H4 H H 0 8.832 0.350 2.594 +G96 H5 H5 H H 0 6.950 0.009 3.903 +G96 H6 H6 H H 0 4.837 0.472 3.058 +G96 H7 H7 H H 0 3.489 -1.352 1.203 +G96 H7A H7A H H 0 2.270 -0.406 1.563 +G96 H20 H20 H H 0 -2.570 5.240 2.010 +G96 H20A H20A H H 0 -2.164 4.573 0.625 +G96 H20B H20B H H 0 -1.287 4.310 1.921 +G96 H21 H21 H H 0 -1.437 -4.507 -2.202 +G96 H21A H21A H H 0 -2.988 -4.619 -2.498 +G96 H22 H22 H H 0 -1.800 -4.627 -4.511 +G96 H22A H22A H H 0 -1.144 -3.229 -4.147 +G96 H22B H22B H H 0 -2.699 -3.322 -4.447 +G96 H24 H24 H H 0 3.488 1.702 1.401 +G96 H24A H24A H H 0 4.140 2.163 0.054 +G96 HO3 HO3 H H 0 -2.338 2.828 3.672 +G96 H19 H19 H H 0 -4.990 2.589 1.717 +G96 H19A H19A H H 0 -4.511 3.482 0.496 +G96 H19B H19B H H 0 -4.885 4.164 1.883 +G96 H11 H11 H H 0 0.328 -3.070 -1.249 +G96 H23 H23 H H 0 2.586 0.657 -0.566 +G96 HN7 HN7 H H 0 4.540 0.272 -1.671 +G96 HN7A HN7A H H 0 3.705 -0.886 -1.662 +G96 H3 H3 H H 0 8.605 1.156 0.432 +G96 H2 H2 H H 0 6.499 1.623 -0.427 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +G96 N1 N[5a](C[5a]C[5a]2)(O[5a]N[5a]){1|N<2>,2|N<3>} +G96 N3 N(C[5a]C[5a]N[5a])(H)2 +G96 C4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +G96 C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +G96 C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +G96 C7 C(OC[6a])(CCHN)(H)2 +G96 C8 C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NHH){1|N<2>,1|N<3>} +G96 C10 C[6a](C[6a]C[5a,6a]H)(N[6a]C[6a])(OC){1|C<2>,1|C<3>,1|N<3>} +G96 C13 C(C[6a]C[5a,6a]N[6a])(CC) +G96 C15 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<2>,1|C<3>,1|N<2>,1|O<2>} +G96 C17 C(CC[6a])(CCCO) +G96 C20 C(CCCO)(H)3 +G96 C21 C(N[5a]C[5a,6a]C[5a])(CH3)(H)2 +G96 C22 C(CN[5a]HH)(H)3 +G96 C24 C(C[6a]C[6a]2)(CCHN)(H)2 +G96 O3 O(CC3)(H) +G96 C18 C(CH3)2(CC)(OH) +G96 C19 C(CCCO)(H)3 +G96 C12 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(CC){1|N<3>,1|O<2>,2|C<3>} +G96 N4 N[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]O){1|C<3>,1|H<1>,1|N<2>} +G96 C14 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]N[6a]C)(N[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>} +G96 N6 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|C<2>,1|C<4>,2|C<3>,2|N<2>} +G96 C16 C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a]){1|N<2>,1|N<3>,1|O<2>,2|C<3>} +G96 N5 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCHH){1|H<1>,1|N<2>,3|C<3>} +G96 C9 C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<4>,2|C<3>} +G96 O2 O[5a](N[5a]C[5a])2{1|C<3>,1|N<3>} +G96 N2 N[5a](C[5a]C[5a]N)(O[5a]N[5a]){1|C<3>} +G96 C11 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]O)(H){1|C<4>,1|N<2>,2|C<3>} +G96 O1 O(C[6a]C[6a]N[6a])(CCHH) +G96 C23 C(CC[6a]HH)(CHHO)(NHH)(H) +G96 N7 N(CCCH)(H)2 +G96 C1 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +G96 C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +G96 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +G96 HN3 H(NC[5a]H) +G96 HN3A H(NC[5a]H) +G96 H4 H(C[6a]C[6a]2) +G96 H5 H(C[6a]C[6a]2) +G96 H6 H(C[6a]C[6a]2) +G96 H7 H(CCHO) +G96 H7A H(CCHO) +G96 H20 H(CCHH) +G96 H20A H(CCHH) +G96 H20B H(CCHH) +G96 H21 H(CN[5a]CH) +G96 H21A H(CN[5a]CH) +G96 H22 H(CCHH) +G96 H22A H(CCHH) +G96 H22B H(CCHH) +G96 H24 H(CC[6a]CH) +G96 H24A H(CC[6a]CH) +G96 HO3 H(OC) +G96 H19 H(CCHH) +G96 H19A H(CCHH) +G96 H19B H(CCHH) +G96 H11 H(C[6a]C[5a,6a]C[6a]) +G96 H23 H(CCCN) +G96 HN7 H(NCH) +G96 HN7A H(NCH) +G96 H3 H(C[6a]C[6a]2) +G96 H2 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -G96 N1 C9 DOUBLE y 1.305 0.0100 1.305 0.0100 -G96 N1 O2 SINGLE y 1.376 0.0100 1.376 0.0100 -G96 N3 C8 SINGLE n 1.355 0.0109 1.355 0.0109 -G96 C4 C5 DOUBLE y 1.374 0.0127 1.374 0.0127 -G96 C4 C3 SINGLE y 1.376 0.0124 1.376 0.0124 -G96 C5 C6 SINGLE y 1.386 0.0100 1.386 0.0100 -G96 C6 C1 DOUBLE y 1.385 0.0111 1.385 0.0111 -G96 C7 O1 SINGLE n 1.442 0.0113 1.442 0.0113 -G96 C7 C23 SINGLE n 1.515 0.0117 1.515 0.0117 -G96 C8 C9 SINGLE y 1.385 0.0200 1.385 0.0200 -G96 C8 N2 DOUBLE y 1.310 0.0100 1.310 0.0100 -G96 C10 N4 SINGLE y 1.329 0.0149 1.329 0.0149 -G96 C10 C11 DOUBLE y 1.392 0.0127 1.392 0.0127 -G96 C10 O1 SINGLE n 1.353 0.0119 1.353 0.0119 -G96 C13 C17 TRIPLE n 1.192 0.0100 1.192 0.0100 -G96 C13 C12 SINGLE n 1.437 0.0100 1.437 0.0100 -G96 C15 C14 DOUBLE y 1.397 0.0100 1.397 0.0100 -G96 C15 N5 SINGLE y 1.385 0.0100 1.385 0.0100 -G96 C15 C11 SINGLE y 1.390 0.0100 1.390 0.0100 -G96 C17 C18 SINGLE n 1.471 0.0100 1.471 0.0100 -G96 C20 C18 SINGLE n 1.517 0.0132 1.517 0.0132 -G96 C21 C22 SINGLE n 1.505 0.0147 1.505 0.0147 -G96 C21 N5 SINGLE n 1.471 0.0147 1.471 0.0147 -G96 C24 C23 SINGLE n 1.535 0.0100 1.535 0.0100 -G96 C24 C1 SINGLE n 1.512 0.0103 1.512 0.0103 -G96 O3 C18 SINGLE n 1.437 0.0100 1.437 0.0100 -G96 C18 C19 SINGLE n 1.517 0.0132 1.517 0.0132 -G96 C12 N4 DOUBLE y 1.343 0.0139 1.343 0.0139 -G96 C12 C14 SINGLE y 1.399 0.0120 1.399 0.0120 -G96 C14 N6 SINGLE y 1.381 0.0200 1.381 0.0200 -G96 N6 C16 DOUBLE y 1.381 0.0200 1.381 0.0200 -G96 C16 N5 SINGLE y 1.371 0.0105 1.371 0.0105 -G96 C16 C9 SINGLE n 1.449 0.0100 1.449 0.0100 -G96 O2 N2 SINGLE y 1.402 0.0100 1.402 0.0100 -G96 C23 N7 SINGLE n 1.473 0.0130 1.473 0.0130 -G96 C1 C2 SINGLE y 1.385 0.0111 1.385 0.0111 -G96 C3 C2 DOUBLE y 1.386 0.0100 1.386 0.0100 -G96 N3 HN3 SINGLE n 1.016 0.0100 0.879 0.0200 -G96 N3 HN3A SINGLE n 1.016 0.0100 0.879 0.0200 -G96 C4 H4 SINGLE n 1.082 0.0130 0.944 0.0161 -G96 C5 H5 SINGLE n 1.082 0.0130 0.944 0.0175 -G96 C6 H6 SINGLE n 1.082 0.0130 0.944 0.0174 -G96 C7 H7 SINGLE n 1.089 0.0100 0.987 0.0100 -G96 C7 H7A SINGLE n 1.089 0.0100 0.987 0.0100 -G96 C20 H20 SINGLE n 1.089 0.0100 0.973 0.0146 -G96 C20 H20A SINGLE n 1.089 0.0100 0.973 0.0146 -G96 C20 H20B SINGLE n 1.089 0.0100 0.973 0.0146 -G96 C21 H21 SINGLE n 1.089 0.0100 0.984 0.0200 -G96 C21 H21A SINGLE n 1.089 0.0100 0.984 0.0200 -G96 C22 H22 SINGLE n 1.089 0.0100 0.973 0.0158 -G96 C22 H22A SINGLE n 1.089 0.0100 0.973 0.0158 -G96 C22 H22B SINGLE n 1.089 0.0100 0.973 0.0158 -G96 C24 H24 SINGLE n 1.089 0.0100 0.981 0.0150 -G96 C24 H24A SINGLE n 1.089 0.0100 0.981 0.0150 -G96 O3 HO3 SINGLE n 0.970 0.0120 0.848 0.0200 -G96 C19 H19 SINGLE n 1.089 0.0100 0.973 0.0146 -G96 C19 H19A SINGLE n 1.089 0.0100 0.973 0.0146 -G96 C19 H19B SINGLE n 1.089 0.0100 0.973 0.0146 -G96 C11 H11 SINGLE n 1.082 0.0130 0.941 0.0170 -G96 C23 H23 SINGLE n 1.089 0.0100 0.985 0.0149 -G96 N7 HN7 SINGLE n 1.036 0.0160 0.888 0.0200 -G96 N7 HN7A SINGLE n 1.036 0.0160 0.888 0.0200 -G96 C3 H3 SINGLE n 1.082 0.0130 0.944 0.0175 -G96 C2 H2 SINGLE n 1.082 0.0130 0.944 0.0174 +G96 N1 C9 DOUBLE y 1.302 0.0100 1.302 0.0100 +G96 N1 O2 SINGLE y 1.373 0.0100 1.373 0.0100 +G96 N3 C8 SINGLE n 1.342 0.0100 1.342 0.0100 +G96 C4 C5 DOUBLE y 1.375 0.0155 1.375 0.0155 +G96 C4 C3 SINGLE y 1.376 0.0151 1.376 0.0151 +G96 C5 C6 SINGLE y 1.386 0.0131 1.386 0.0131 +G96 C6 C1 DOUBLE y 1.390 0.0116 1.390 0.0116 +G96 C7 O1 SINGLE n 1.440 0.0119 1.440 0.0119 +G96 C7 C23 SINGLE n 1.518 0.0126 1.518 0.0126 +G96 C8 C9 SINGLE y 1.438 0.0100 1.438 0.0100 +G96 C8 N2 DOUBLE y 1.311 0.0100 1.311 0.0100 +G96 C10 N4 SINGLE y 1.331 0.0137 1.331 0.0137 +G96 C10 C11 DOUBLE y 1.392 0.0131 1.392 0.0131 +G96 C10 O1 SINGLE n 1.347 0.0119 1.347 0.0119 +G96 C13 C17 TRIPLE n 1.196 0.0100 1.196 0.0100 +G96 C13 C12 SINGLE n 1.444 0.0100 1.444 0.0100 +G96 C15 C14 DOUBLE y 1.397 0.0100 1.397 0.0100 +G96 C15 N5 SINGLE y 1.381 0.0100 1.381 0.0100 +G96 C15 C11 SINGLE y 1.385 0.0100 1.385 0.0100 +G96 C17 C18 SINGLE n 1.479 0.0100 1.479 0.0100 +G96 C20 C18 SINGLE n 1.519 0.0100 1.519 0.0100 +G96 C21 C22 SINGLE n 1.508 0.0113 1.508 0.0113 +G96 C21 N5 SINGLE n 1.468 0.0100 1.468 0.0100 +G96 C24 C23 SINGLE n 1.538 0.0100 1.538 0.0100 +G96 C24 C1 SINGLE n 1.511 0.0100 1.511 0.0100 +G96 O3 C18 SINGLE n 1.435 0.0100 1.435 0.0100 +G96 C18 C19 SINGLE n 1.519 0.0100 1.519 0.0100 +G96 C12 N4 DOUBLE y 1.340 0.0125 1.340 0.0125 +G96 C12 C14 SINGLE y 1.398 0.0100 1.398 0.0100 +G96 C14 N6 SINGLE y 1.378 0.0200 1.378 0.0200 +G96 N6 C16 DOUBLE y 1.320 0.0100 1.320 0.0100 +G96 C16 N5 SINGLE y 1.369 0.0136 1.369 0.0136 +G96 C16 C9 SINGLE n 1.452 0.0100 1.452 0.0100 +G96 O2 N2 SINGLE y 1.397 0.0143 1.397 0.0143 +G96 C23 N7 SINGLE n 1.473 0.0145 1.473 0.0145 +G96 C1 C2 SINGLE y 1.390 0.0116 1.390 0.0116 +G96 C3 C2 DOUBLE y 1.386 0.0131 1.386 0.0131 +G96 N3 HN3 SINGLE n 1.013 0.0120 0.874 0.0200 +G96 N3 HN3A SINGLE n 1.013 0.0120 0.874 0.0200 +G96 C4 H4 SINGLE n 1.085 0.0150 0.944 0.0170 +G96 C5 H5 SINGLE n 1.085 0.0150 0.944 0.0180 +G96 C6 H6 SINGLE n 1.085 0.0150 0.944 0.0143 +G96 C7 H7 SINGLE n 1.092 0.0100 0.982 0.0101 +G96 C7 H7A SINGLE n 1.092 0.0100 0.982 0.0101 +G96 C20 H20 SINGLE n 1.092 0.0100 0.973 0.0153 +G96 C20 H20A SINGLE n 1.092 0.0100 0.973 0.0153 +G96 C20 H20B SINGLE n 1.092 0.0100 0.973 0.0153 +G96 C21 H21 SINGLE n 1.092 0.0100 0.981 0.0139 +G96 C21 H21A SINGLE n 1.092 0.0100 0.981 0.0139 +G96 C22 H22 SINGLE n 1.092 0.0100 0.972 0.0134 +G96 C22 H22A SINGLE n 1.092 0.0100 0.972 0.0134 +G96 C22 H22B SINGLE n 1.092 0.0100 0.972 0.0134 +G96 C24 H24 SINGLE n 1.092 0.0100 0.978 0.0101 +G96 C24 H24A SINGLE n 1.092 0.0100 0.978 0.0101 +G96 O3 HO3 SINGLE n 0.972 0.0180 0.846 0.0200 +G96 C19 H19 SINGLE n 1.092 0.0100 0.973 0.0153 +G96 C19 H19A SINGLE n 1.092 0.0100 0.973 0.0153 +G96 C19 H19B SINGLE n 1.092 0.0100 0.973 0.0153 +G96 C11 H11 SINGLE n 1.085 0.0150 0.941 0.0159 +G96 C23 H23 SINGLE n 1.092 0.0100 0.986 0.0200 +G96 N7 HN7 SINGLE n 1.018 0.0520 0.886 0.0200 +G96 N7 HN7A SINGLE n 1.018 0.0520 0.886 0.0200 +G96 C3 H3 SINGLE n 1.085 0.0150 0.944 0.0180 +G96 C2 H2 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -163,114 +230,115 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -G96 C9 N1 O2 106.511 1.50 -G96 C8 N3 HN3 119.959 1.50 -G96 C8 N3 HN3A 119.959 1.50 -G96 HN3 N3 HN3A 120.083 1.50 -G96 C5 C4 C3 120.043 1.50 -G96 C5 C4 H4 119.979 1.50 -G96 C3 C4 H4 119.979 1.50 -G96 C4 C5 C6 120.325 1.50 -G96 C4 C5 H5 119.883 1.50 -G96 C6 C5 H5 119.792 1.50 -G96 C5 C6 C1 120.624 1.50 -G96 C5 C6 H6 119.786 1.50 -G96 C1 C6 H6 119.591 1.50 -G96 O1 C7 C23 108.648 2.49 -G96 O1 C7 H7 110.003 1.50 -G96 O1 C7 H7A 110.003 1.50 -G96 C23 C7 H7 109.865 1.50 -G96 C23 C7 H7A 109.865 1.50 -G96 H7 C7 H7A 108.331 1.50 -G96 N3 C8 C9 127.631 1.50 -G96 N3 C8 N2 124.039 1.50 -G96 C9 C8 N2 108.330 1.50 -G96 N4 C10 C11 121.623 1.50 -G96 N4 C10 O1 119.222 2.62 -G96 C11 C10 O1 119.155 3.00 -G96 C17 C13 C12 180.000 3.00 -G96 C14 C15 N5 106.525 1.50 -G96 C14 C15 C11 121.693 1.50 -G96 N5 C15 C11 131.782 1.50 -G96 C13 C17 C18 177.220 1.59 -G96 C18 C20 H20 109.579 1.50 -G96 C18 C20 H20A 109.579 1.50 -G96 C18 C20 H20B 109.579 1.50 -G96 H20 C20 H20A 109.441 1.50 -G96 H20 C20 H20B 109.441 1.50 -G96 H20A C20 H20B 109.441 1.50 -G96 C22 C21 N5 112.610 1.50 -G96 C22 C21 H21 109.402 1.50 -G96 C22 C21 H21A 109.402 1.50 -G96 N5 C21 H21 108.458 1.53 -G96 N5 C21 H21A 108.458 1.53 -G96 H21 C21 H21A 108.460 1.50 -G96 C21 C22 H22 109.472 1.72 -G96 C21 C22 H22A 109.472 1.72 -G96 C21 C22 H22B 109.472 1.72 -G96 H22 C22 H22A 109.442 1.50 -G96 H22 C22 H22B 109.442 1.50 -G96 H22A C22 H22B 109.442 1.50 -G96 C23 C24 C1 113.565 1.50 -G96 C23 C24 H24 108.839 1.50 -G96 C23 C24 H24A 108.839 1.50 -G96 C1 C24 H24 108.862 1.50 -G96 C1 C24 H24A 108.862 1.50 -G96 H24 C24 H24A 107.782 1.50 -G96 C18 O3 HO3 109.320 1.50 -G96 C17 C18 C20 110.170 1.50 -G96 C17 C18 O3 109.191 1.50 -G96 C17 C18 C19 110.170 1.50 -G96 C20 C18 O3 107.932 2.16 -G96 C20 C18 C19 111.537 1.50 -G96 O3 C18 C19 107.932 2.16 -G96 C18 C19 H19 109.579 1.50 -G96 C18 C19 H19A 109.579 1.50 -G96 C18 C19 H19B 109.579 1.50 -G96 H19 C19 H19A 109.441 1.50 -G96 H19 C19 H19B 109.441 1.50 -G96 H19A C19 H19B 109.441 1.50 -G96 C13 C12 N4 117.389 1.50 -G96 C13 C12 C14 122.734 2.65 -G96 N4 C12 C14 119.878 1.80 -G96 C10 N4 C12 117.461 1.76 -G96 C15 C14 C12 120.058 2.02 -G96 C15 C14 N6 108.487 1.50 -G96 C12 C14 N6 131.455 1.50 -G96 C14 N6 C16 104.631 1.50 -G96 N6 C16 N5 113.789 1.80 -G96 N6 C16 C9 123.388 2.71 -G96 N5 C16 C9 122.823 3.00 -G96 C15 N5 C21 124.544 1.50 -G96 C15 N5 C16 107.594 1.50 -G96 C21 N5 C16 127.776 1.50 -G96 N1 C9 C8 108.807 2.56 -G96 N1 C9 C16 122.086 1.77 -G96 C8 C9 C16 129.107 2.37 -G96 N1 O2 N2 110.482 1.50 -G96 C8 N2 O2 105.870 1.50 -G96 C10 C11 C15 119.287 1.50 -G96 C10 C11 H11 120.259 1.50 -G96 C15 C11 H11 120.454 1.50 -G96 C7 O1 C10 117.327 1.50 -G96 C7 C23 C24 111.094 2.85 -G96 C7 C23 N7 111.883 2.59 -G96 C7 C23 H23 108.763 1.50 -G96 C24 C23 N7 111.883 2.59 -G96 C24 C23 H23 107.624 1.50 -G96 N7 C23 H23 107.944 1.55 -G96 C23 N7 HN7 109.715 3.00 -G96 C23 N7 HN7A 109.715 3.00 -G96 HN7 N7 HN7A 107.559 3.00 -G96 C6 C1 C24 120.970 1.50 -G96 C6 C1 C2 118.060 1.50 -G96 C24 C1 C2 120.970 1.50 -G96 C4 C3 C2 120.325 1.50 -G96 C4 C3 H3 119.883 1.50 -G96 C2 C3 H3 119.792 1.50 -G96 C1 C2 C3 120.624 1.50 -G96 C1 C2 H2 119.591 1.50 -G96 C3 C2 H2 119.786 1.50 +G96 C9 N1 O2 105.605 1.50 +G96 C8 N3 HN3 119.924 3.00 +G96 C8 N3 HN3A 119.924 3.00 +G96 HN3 N3 HN3A 120.152 3.00 +G96 C5 C4 C3 119.995 1.50 +G96 C5 C4 H4 120.000 1.50 +G96 C3 C4 H4 120.000 1.50 +G96 C4 C5 C6 120.297 1.50 +G96 C4 C5 H5 119.907 1.50 +G96 C6 C5 H5 119.796 1.50 +G96 C5 C6 C1 120.673 1.50 +G96 C5 C6 H6 119.763 1.50 +G96 C1 C6 H6 119.564 1.50 +G96 O1 C7 C23 111.177 3.00 +G96 O1 C7 H7 109.984 1.50 +G96 O1 C7 H7A 109.984 1.50 +G96 C23 C7 H7 109.537 1.50 +G96 C23 C7 H7A 109.537 1.50 +G96 H7 C7 H7A 108.278 1.50 +G96 N3 C8 C9 127.593 1.50 +G96 N3 C8 N2 124.323 1.50 +G96 C9 C8 N2 108.084 1.50 +G96 N4 C10 C11 122.914 1.50 +G96 N4 C10 O1 118.376 3.00 +G96 C11 C10 O1 118.710 3.00 +G96 C17 C13 C12 180.000 3.00 +G96 C14 C15 N5 106.247 1.50 +G96 C14 C15 C11 121.337 1.50 +G96 N5 C15 C11 132.416 2.15 +G96 C13 C17 C18 180.000 3.00 +G96 C18 C20 H20 109.503 1.50 +G96 C18 C20 H20A 109.503 1.50 +G96 C18 C20 H20B 109.503 1.50 +G96 H20 C20 H20A 109.423 1.92 +G96 H20 C20 H20B 109.423 1.92 +G96 H20A C20 H20B 109.423 1.92 +G96 C22 C21 N5 112.274 1.50 +G96 C22 C21 H21 109.354 1.50 +G96 C22 C21 H21A 109.354 1.50 +G96 N5 C21 H21 108.839 1.50 +G96 N5 C21 H21A 108.839 1.50 +G96 H21 C21 H21A 108.207 1.50 +G96 C21 C22 H22 109.534 1.50 +G96 C21 C22 H22A 109.534 1.50 +G96 C21 C22 H22B 109.534 1.50 +G96 H22 C22 H22A 109.418 1.50 +G96 H22 C22 H22B 109.418 1.50 +G96 H22A C22 H22B 109.418 1.50 +G96 C23 C24 C1 113.831 2.16 +G96 C23 C24 H24 108.760 1.50 +G96 C23 C24 H24A 108.760 1.50 +G96 C1 C24 H24 108.859 1.50 +G96 C1 C24 H24A 108.859 1.50 +G96 H24 C24 H24A 107.843 2.16 +G96 C18 O3 HO3 108.762 3.00 +G96 C17 C18 C20 109.930 1.50 +G96 C17 C18 O3 109.352 1.79 +G96 C17 C18 C19 109.930 1.50 +G96 C20 C18 O3 108.191 3.00 +G96 C20 C18 C19 111.160 1.50 +G96 O3 C18 C19 108.191 3.00 +G96 C18 C19 H19 109.503 1.50 +G96 C18 C19 H19A 109.503 1.50 +G96 C18 C19 H19B 109.503 1.50 +G96 H19 C19 H19A 109.423 1.92 +G96 H19 C19 H19B 109.423 1.92 +G96 H19A C19 H19B 109.423 1.92 +G96 C13 C12 N4 118.726 1.50 +G96 C13 C12 C14 121.723 3.00 +G96 N4 C12 C14 119.551 1.50 +G96 C10 N4 C12 117.375 2.28 +G96 C15 C14 C12 119.768 3.00 +G96 C15 C14 N6 109.418 1.50 +G96 C12 C14 N6 130.814 1.94 +G96 C14 N6 C16 105.737 1.50 +G96 N6 C16 N5 111.705 1.50 +G96 N6 C16 C9 124.243 1.98 +G96 N5 C16 C9 124.052 1.50 +G96 C15 N5 C21 126.239 2.75 +G96 C15 N5 C16 106.892 1.50 +G96 C21 N5 C16 126.868 1.50 +G96 N1 C9 C8 109.684 1.50 +G96 N1 C9 C16 121.933 3.00 +G96 C8 C9 C16 128.383 3.00 +G96 N1 O2 N2 111.180 1.50 +G96 C8 N2 O2 105.447 1.50 +G96 C10 C11 C15 119.055 1.73 +G96 C10 C11 H11 120.456 1.50 +G96 C15 C11 H11 120.489 1.50 +G96 C7 O1 C10 117.442 1.50 +G96 C7 C23 C24 111.955 3.00 +G96 C7 C23 N7 111.845 3.00 +G96 C7 C23 H23 107.350 1.95 +G96 C24 C23 N7 110.978 3.00 +G96 C24 C23 H23 107.871 1.50 +G96 N7 C23 H23 107.384 3.00 +G96 C23 N7 HN7 110.021 3.00 +G96 C23 N7 HN7A 110.021 3.00 +G96 HN7 N7 HN7A 108.140 3.00 +G96 C6 C1 C24 120.965 1.50 +G96 C6 C1 C2 118.070 1.50 +G96 C24 C1 C2 120.965 1.50 +G96 C4 C3 C2 120.297 1.50 +G96 C4 C3 H3 119.907 1.50 +G96 C2 C3 H3 119.796 1.50 +G96 C1 C2 C3 120.673 1.50 +G96 C1 C2 H2 119.564 1.50 +G96 C3 C2 H2 119.763 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -281,42 +349,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -G96 const_45 C8 C9 N1 O2 0.000 10.0 2 -G96 const_54 C9 N1 O2 N2 0.000 10.0 2 -G96 sp3_sp3_13 C17 C18 C20 H20 180.000 10.0 3 -G96 sp3_sp3_22 N5 C21 C22 H22 180.000 10.0 3 -G96 sp2_sp3_2 C15 N5 C21 C22 -90.000 10.0 6 -G96 sp3_sp3_31 C7 C23 C24 C1 180.000 10.0 3 -G96 sp2_sp3_8 C6 C1 C24 C23 -90.000 10.0 6 -G96 sp3_sp3_41 C17 C18 O3 HO3 60.000 10.0 3 -G96 sp3_sp3_46 C17 C18 C19 H19 60.000 10.0 3 -G96 const_sp2_sp2_4 C13 C12 N4 C10 180.000 5.0 2 -G96 const_sp2_sp2_7 C13 C12 C14 C15 180.000 5.0 2 -G96 sp2_sp2_1 C9 C8 N3 HN3 180.000 5.0 2 -G96 const_17 C15 C14 N6 C16 0.000 10.0 2 -G96 const_19 N5 C16 N6 C14 0.000 10.0 2 -G96 const_22 N6 C16 N5 C21 180.000 10.0 2 -G96 sp2_sp2_10 N6 C16 C9 N1 180.000 5.0 2 -G96 const_53 C8 N2 O2 N1 0.000 10.0 2 -G96 sp3_sp3_52 C7 C23 N7 HN7 180.000 10.0 3 -G96 const_25 C3 C4 C5 C6 0.000 10.0 2 -G96 const_55 C2 C3 C4 C5 0.000 10.0 2 -G96 const_39 C24 C1 C2 C3 180.000 10.0 2 -G96 const_41 C1 C2 C3 C4 0.000 10.0 2 -G96 const_29 C4 C5 C6 C1 0.000 10.0 2 -G96 const_35 C24 C1 C6 C5 180.000 10.0 2 -G96 sp3_sp3_1 C23 C7 O1 C10 180.000 10.0 3 -G96 sp3_sp3_4 C24 C23 C7 O1 180.000 10.0 3 -G96 const_49 N3 C8 C9 N1 180.000 10.0 2 -G96 const_52 N3 C8 N2 O2 180.000 10.0 2 -G96 const_sp2_sp2_2 O1 C10 N4 C12 180.000 5.0 2 -G96 const_61 O1 C10 C11 C15 180.000 10.0 2 -G96 sp2_sp2_5 N4 C10 O1 C7 180.000 5.0 2 -G96 other_tor_1 C12 C13 C17 C18 180.000 10.0 1 -G96 other_tor_2 C17 C13 C12 N4 90.000 10.0 1 -G96 const_10 C12 C14 C15 N5 180.000 10.0 2 -G96 const_64 C14 C15 N5 C21 180.000 10.0 2 -G96 const_13 C10 C11 C15 C14 0.000 10.0 2 +G96 const_0 C8 C9 N1 O2 0.000 0.0 1 +G96 const_1 C9 N1 O2 N2 0.000 0.0 1 +G96 sp3_sp3_1 C17 C18 C20 H20 180.000 10.0 3 +G96 sp3_sp3_2 N5 C21 C22 H22 180.000 10.0 3 +G96 sp2_sp3_1 C15 N5 C21 C22 -90.000 20.0 6 +G96 sp3_sp3_3 C7 C23 C24 C1 180.000 10.0 3 +G96 sp2_sp3_2 C6 C1 C24 C23 -90.000 20.0 6 +G96 sp3_sp3_4 C17 C18 O3 HO3 60.000 10.0 3 +G96 sp3_sp3_5 C17 C18 C19 H19 60.000 10.0 3 +G96 const_2 C13 C12 N4 C10 180.000 0.0 1 +G96 const_3 C13 C12 C14 C15 180.000 0.0 1 +G96 sp2_sp2_1 C9 C8 N3 HN3 180.000 5.0 2 +G96 const_4 C15 C14 N6 C16 0.000 0.0 1 +G96 const_5 N5 C16 N6 C14 0.000 0.0 1 +G96 const_6 N6 C16 N5 C21 180.000 0.0 1 +G96 sp2_sp2_2 N6 C16 C9 N1 180.000 5.0 2 +G96 const_7 C8 N2 O2 N1 0.000 0.0 1 +G96 sp3_sp3_6 C7 C23 N7 HN7 180.000 10.0 3 +G96 const_8 C3 C4 C5 C6 0.000 0.0 1 +G96 const_9 C2 C3 C4 C5 0.000 0.0 1 +G96 const_10 C24 C1 C2 C3 180.000 0.0 1 +G96 const_11 C1 C2 C3 C4 0.000 0.0 1 +G96 const_12 C4 C5 C6 C1 0.000 0.0 1 +G96 const_13 C24 C1 C6 C5 180.000 0.0 1 +G96 sp2_sp3_3 C23 C7 O1 C10 180.000 20.0 3 +G96 sp3_sp3_7 C24 C23 C7 O1 180.000 10.0 3 +G96 const_14 N3 C8 C9 N1 180.000 0.0 1 +G96 const_15 N3 C8 N2 O2 180.000 0.0 1 +G96 const_16 O1 C10 N4 C12 180.000 0.0 1 +G96 const_17 O1 C10 C11 C15 180.000 0.0 1 +G96 sp2_sp2_3 N4 C10 O1 C7 180.000 5.0 2 +G96 const_18 C12 C14 C15 N5 180.000 0.0 1 +G96 const_19 C14 C15 N5 C21 180.000 0.0 1 +G96 const_20 C10 C11 C15 C14 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -325,69 +392,106 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -G96 chir_1 C18 O3 C17 C20 both -G96 chir_2 C23 N7 C7 C24 negative +G96 chir_1 C23 N7 C7 C24 negative +G96 chir_2 C18 O3 C17 C20 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -G96 plan-1 C10 0.020 -G96 plan-1 C11 0.020 -G96 plan-1 C12 0.020 -G96 plan-1 C13 0.020 -G96 plan-1 C14 0.020 -G96 plan-1 C15 0.020 -G96 plan-1 C16 0.020 -G96 plan-1 C21 0.020 -G96 plan-1 C9 0.020 -G96 plan-1 H11 0.020 -G96 plan-1 N4 0.020 -G96 plan-1 N5 0.020 -G96 plan-1 N6 0.020 -G96 plan-1 O1 0.020 -G96 plan-2 C16 0.020 -G96 plan-2 C8 0.020 -G96 plan-2 C9 0.020 -G96 plan-2 N1 0.020 -G96 plan-2 N2 0.020 -G96 plan-2 N3 0.020 -G96 plan-2 O2 0.020 -G96 plan-3 C1 0.020 -G96 plan-3 C2 0.020 -G96 plan-3 C24 0.020 -G96 plan-3 C3 0.020 -G96 plan-3 C4 0.020 -G96 plan-3 C5 0.020 -G96 plan-3 C6 0.020 -G96 plan-3 H2 0.020 -G96 plan-3 H3 0.020 -G96 plan-3 H4 0.020 -G96 plan-3 H5 0.020 -G96 plan-3 H6 0.020 -G96 plan-4 C8 0.020 -G96 plan-4 HN3 0.020 -G96 plan-4 HN3A 0.020 -G96 plan-4 N3 0.020 +G96 plan-1 C16 0.020 +G96 plan-1 C8 0.020 +G96 plan-1 C9 0.020 +G96 plan-1 N1 0.020 +G96 plan-1 N2 0.020 +G96 plan-1 N3 0.020 +G96 plan-1 O2 0.020 +G96 plan-2 C10 0.020 +G96 plan-2 C11 0.020 +G96 plan-2 C12 0.020 +G96 plan-2 C13 0.020 +G96 plan-2 C14 0.020 +G96 plan-2 C15 0.020 +G96 plan-2 H11 0.020 +G96 plan-2 N4 0.020 +G96 plan-2 N5 0.020 +G96 plan-2 N6 0.020 +G96 plan-2 O1 0.020 +G96 plan-3 C11 0.020 +G96 plan-3 C12 0.020 +G96 plan-3 C14 0.020 +G96 plan-3 C15 0.020 +G96 plan-3 C16 0.020 +G96 plan-3 C21 0.020 +G96 plan-3 C9 0.020 +G96 plan-3 N5 0.020 +G96 plan-3 N6 0.020 +G96 plan-4 C1 0.020 +G96 plan-4 C2 0.020 +G96 plan-4 C24 0.020 +G96 plan-4 C3 0.020 +G96 plan-4 C4 0.020 +G96 plan-4 C5 0.020 +G96 plan-4 C6 0.020 +G96 plan-4 H2 0.020 +G96 plan-4 H3 0.020 +G96 plan-4 H4 0.020 +G96 plan-4 H5 0.020 +G96 plan-4 H6 0.020 +G96 plan-5 C8 0.020 +G96 plan-5 HN3 0.020 +G96 plan-5 HN3A 0.020 +G96 plan-5 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +G96 ring-1 N1 YES +G96 ring-1 C8 YES +G96 ring-1 C9 YES +G96 ring-1 O2 YES +G96 ring-1 N2 YES +G96 ring-2 C10 YES +G96 ring-2 C15 YES +G96 ring-2 C12 YES +G96 ring-2 N4 YES +G96 ring-2 C14 YES +G96 ring-2 C11 YES +G96 ring-3 C15 YES +G96 ring-3 C14 YES +G96 ring-3 N6 YES +G96 ring-3 C16 YES +G96 ring-3 N5 YES +G96 ring-4 C4 YES +G96 ring-4 C5 YES +G96 ring-4 C6 YES +G96 ring-4 C1 YES +G96 ring-4 C3 YES +G96 ring-4 C2 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -G96 SMILES ACDLabs 12.01 n1onc(N)c1c2nc4c(n2CC)cc(OCC(N)Cc3ccccc3)nc4C#CC(O)(C)C -G96 SMILES_CANONICAL CACTVS 3.370 CCn1c2cc(OC[C@H](N)Cc3ccccc3)nc(C#CC(C)(C)O)c2nc1c4nonc4N -G96 SMILES CACTVS 3.370 CCn1c2cc(OC[CH](N)Cc3ccccc3)nc(C#CC(C)(C)O)c2nc1c4nonc4N -G96 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 CCn1c2cc(nc(c2nc1c3c(non3)N)C#CC(C)(C)O)OC[C@@H](Cc4ccccc4)N -G96 SMILES "OpenEye OEToolkits" 1.7.0 CCn1c2cc(nc(c2nc1c3c(non3)N)C#CC(C)(C)O)OCC(Cc4ccccc4)N -G96 InChI InChI 1.03 InChI=1S/C24H27N7O3/c1-4-31-18-13-19(33-14-16(25)12-15-8-6-5-7-9-15)27-17(10-11-24(2,3)32)20(18)28-23(31)21-22(26)30-34-29-21/h5-9,13,16,32H,4,12,14,25H2,1-3H3,(H2,26,30)/t16-/m1/s1 -G96 InChIKey InChI 1.03 YFXZFROOGCONFB-MRXNPFEDSA-N +G96 SMILES ACDLabs 12.01 "n1onc(N)c1c2nc4c(n2CC)cc(OCC(N)Cc3ccccc3)nc4C#CC(O)(C)C" +G96 SMILES_CANONICAL CACTVS 3.370 "CCn1c2cc(OC[C@H](N)Cc3ccccc3)nc(C#CC(C)(C)O)c2nc1c4nonc4N" +G96 SMILES CACTVS 3.370 "CCn1c2cc(OC[CH](N)Cc3ccccc3)nc(C#CC(C)(C)O)c2nc1c4nonc4N" +G96 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCn1c2cc(nc(c2nc1c3c(non3)N)C#CC(C)(C)O)OC[C@@H](Cc4ccccc4)N" +G96 SMILES "OpenEye OEToolkits" 1.7.0 "CCn1c2cc(nc(c2nc1c3c(non3)N)C#CC(C)(C)O)OCC(Cc4ccccc4)N" +G96 InChI InChI 1.03 "InChI=1S/C24H27N7O3/c1-4-31-18-13-19(33-14-16(25)12-15-8-6-5-7-9-15)27-17(10-11-24(2,3)32)20(18)28-23(31)21-22(26)30-34-29-21/h5-9,13,16,32H,4,12,14,25H2,1-3H3,(H2,26,30)/t16-/m1/s1" +G96 InChIKey InChI 1.03 YFXZFROOGCONFB-MRXNPFEDSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -G96 acedrg 243 "dictionary generator" -G96 acedrg_database 11 "data source" -G96 rdkit 2017.03.2 "Chemoinformatics tool" -G96 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +G96 acedrg 326 "dictionary generator" +G96 acedrg_database 12 "data source" +G96 rdkit 2023.03.3 "Chemoinformatics tool" +G96 servalcat 0.4.120 'optimization tool' diff --git a/g/G98.cif b/g/G98.cif index 74072e213..60f6f6d21 100644 --- a/g/G98.cif +++ b/g/G98.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,158 +7,228 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -G98 G98 4-[2-(4-amino-2,5-dihydro-1,2,5-oxadiazol-3-yl)-6-{[(1S)-3-amino-1-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol NON-POLYMER 63 34 . -# +G98 G98 "4-[2-(4-amino-2,5-dihydro-1,2,5-oxadiazol-3-yl)-6-{[(1S)-3-amino-1-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol" NON-POLYMER 63 34 . + data_comp_G98 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -G98 N1 N NRD6 0 -5.502 -37.756 1.602 -G98 N3 N NRD5 0 -3.293 -39.618 -0.774 -G98 C4 C CR5 0 -3.717 -39.738 -2.022 -G98 C5 C CR56 0 -4.285 -38.898 -0.123 -G98 C6 C CR56 0 -5.308 -38.596 -1.023 -G98 C7 C CH2 0 -5.724 -39.059 -3.483 -G98 C8 C CH3 0 -5.257 -37.957 -4.394 -G98 C10 C CR5 0 -1.572 -40.176 -3.329 -G98 C13 C CT 0 -1.419 -39.309 3.870 -G98 C15 C CH3 0 -0.311 -39.980 3.081 -G98 C17 C CH2 0 -9.721 -35.921 1.560 -G98 C20 C CR16 0 -8.676 -35.138 -1.695 -G98 C21 C CR16 0 -8.340 -34.073 -2.521 -G98 C22 C CR16 0 -7.609 -33.012 -2.025 -G98 C24 C CR16 0 -7.544 -34.069 0.129 -G98 O2 O OH1 0 -1.907 -40.261 4.832 -G98 C14 C CH3 0 -0.905 -38.093 4.619 -G98 C12 C CSP 0 -2.514 -38.920 2.966 -G98 C11 C CSP 0 -3.406 -38.728 2.194 -G98 C3 C CR6 0 -4.411 -38.457 1.203 -G98 C1 C CR6 0 -6.490 -37.463 0.736 -G98 O3 O O2 0 -7.501 -36.753 1.313 -G98 C16 C CH1 0 -8.642 -36.301 0.544 -G98 C19 C CR6 0 -8.279 -35.145 -0.360 -G98 C23 C CR16 0 -7.212 -33.008 -0.705 -G98 C18 C CH2 0 -10.306 -37.126 2.274 -G98 N7 N NT2 0 -11.440 -36.789 3.140 -G98 C2 C CR16 0 -6.423 -37.876 -0.606 -G98 N2 N NT 0 -4.937 -39.138 -2.240 -G98 C9 C CR5 0 -2.960 -40.433 -3.046 -G98 N6 N NH2 0 -0.752 -39.448 -2.544 -G98 N5 N NT1 0 -1.243 -40.780 -4.518 -G98 O1 O O2 0 -2.410 -41.482 -5.003 -G98 N4 N NT1 0 -3.361 -41.419 -3.915 -G98 H7 H H 0 -5.656 -39.921 -3.952 -G98 H7A H H 0 -6.667 -38.910 -3.248 -G98 H8 H H 0 -5.787 -37.963 -5.210 -G98 H8A H H 0 -4.320 -38.094 -4.616 -G98 H8B H H 0 -5.362 -37.099 -3.947 -G98 H15 H H 0 -0.651 -40.793 2.669 -G98 H15A H H 0 0.425 -40.204 3.678 -G98 H15B H H 0 0.008 -39.376 2.388 -G98 H17 H H 0 -10.443 -35.442 1.093 -G98 H17A H H 0 -9.330 -35.310 2.225 -G98 H20 H H 0 -9.175 -35.861 -2.041 -G98 H21 H H 0 -8.612 -34.076 -3.425 -G98 H22 H H 0 -7.383 -32.289 -2.589 -G98 H24 H H 0 -7.269 -34.061 1.032 -G98 HO2 H H 0 -2.528 -39.910 5.293 -G98 H14 H H 0 -1.628 -37.700 5.138 -G98 H14A H H 0 -0.570 -37.436 3.983 -G98 H14B H H 0 -0.185 -38.359 5.218 -G98 H16 H H 0 -8.994 -37.049 -0.002 -G98 H23 H H 0 -6.713 -32.283 -0.365 -G98 H18 H H 0 -9.609 -37.546 2.819 -G98 H18A H H 0 -10.601 -37.781 1.609 -G98 HN7 H H 0 -11.870 -37.522 3.397 -G98 HN7A H H 0 -12.025 -36.278 2.709 -G98 H2 H H 0 -7.110 -37.673 -1.213 -G98 HN6 H H 0 -0.013 -39.797 -2.248 -G98 HN6A H H 0 -0.964 -38.632 -2.335 -G98 HN5 H H 0 -0.514 -41.308 -4.611 -G98 HN4 H H 0 -3.561 -42.258 -3.641 +G98 N1 N1 N N20 0 -5.529 -37.900 1.537 +G98 N3 N3 N N20 0 -3.291 -39.539 -0.926 +G98 C4 C4 C CR5 0 -3.689 -39.628 -2.212 +G98 C5 C5 C CR56 0 -4.297 -38.896 -0.245 +G98 C6 C6 C CR56 0 -5.323 -38.574 -1.128 +G98 C7 C7 C CH2 0 -5.779 -38.855 -3.565 +G98 C8 C8 C CH3 0 -5.454 -37.584 -4.308 +G98 C10 C10 C CR5 0 -1.447 -40.670 -2.953 +G98 C13 C13 C CT 0 -1.429 -39.424 3.790 +G98 C15 C15 C CH3 0 -0.264 -40.062 3.048 +G98 C17 C17 C CH2 0 -9.669 -35.916 1.771 +G98 C20 C20 C CR16 0 -8.973 -35.272 -1.605 +G98 C21 C21 C CR16 0 -8.662 -34.273 -2.513 +G98 C22 C22 C CR16 0 -7.776 -33.279 -2.175 +G98 C24 C24 C CR16 0 -7.499 -34.271 -0.014 +G98 O2 O2 O OH1 0 -1.890 -40.398 4.740 +G98 C14 C14 C CH3 0 -1.015 -38.158 4.530 +G98 C12 C12 C CSP 0 -2.514 -39.107 2.835 +G98 C11 C11 C CSP 0 -3.386 -38.853 2.056 +G98 C3 C3 C CR6 0 -4.428 -38.544 1.104 +G98 C1 C1 C CR6 0 -6.516 -37.586 0.692 +G98 O3 O3 O O 0 -7.559 -36.933 1.295 +G98 C16 C16 C CH1 0 -8.749 -36.400 0.639 +G98 C19 C19 C CR6 0 -8.402 -35.276 -0.338 +G98 C23 C23 C CR16 0 -7.196 -33.276 -0.930 +G98 C18 C18 C CH2 0 -10.632 -36.964 2.314 +G98 N7 N7 N N32 0 -11.544 -36.461 3.350 +G98 C2 C2 C CR16 0 -6.447 -37.917 -0.665 +G98 N2 N2 N NH0 0 -4.931 -39.036 -2.375 +G98 C9 C9 C CR5 0 -2.820 -40.247 -3.197 +G98 N6 N6 N NH2 0 -0.784 -40.583 -1.813 +G98 N5 N5 N NH1 0 -0.951 -41.160 -4.087 +G98 O1 O1 O O2 0 -1.923 -41.119 -5.159 +G98 N4 N4 N NH1 0 -3.088 -40.609 -4.454 +G98 H7 H7 H H 0 -5.657 -39.620 -4.162 +G98 H7A H7A H H 0 -6.721 -38.838 -3.294 +G98 H8 H8 H H 0 -6.045 -37.494 -5.074 +G98 H8A H8A H H 0 -4.531 -37.613 -4.615 +G98 H8B H8B H H 0 -5.573 -36.822 -3.717 +G98 H15 H15 H H 0 -0.571 -40.868 2.597 +G98 H15A H15A H H 0 0.440 -40.297 3.678 +G98 H15B H15B H H 0 0.086 -39.439 2.386 +G98 H17 H17 H H 0 -10.194 -35.155 1.444 +G98 H17A H17A H H 0 -9.112 -35.591 2.511 +G98 H20 H20 H H 0 -9.583 -35.950 -1.847 +G98 H21 H21 H H 0 -9.062 -34.275 -3.368 +G98 H22 H22 H H 0 -7.567 -32.599 -2.796 +G98 H24 H24 H H 0 -7.096 -34.261 0.839 +G98 HO2 HO2 H H 0 -2.618 -40.160 5.110 +G98 H14 H14 H H 0 -0.321 -38.368 5.181 +G98 H14A H14A H H 0 -1.787 -37.789 4.995 +G98 H14B H14B H H 0 -0.678 -37.500 3.896 +G98 H16 H16 H H 0 -9.200 -37.141 0.140 +G98 H23 H23 H H 0 -6.587 -32.593 -0.696 +G98 H18 H18 H H 0 -10.118 -37.713 2.692 +G98 H18A H18A H H 0 -11.179 -37.316 1.576 +G98 HN7 HN7 H H 0 -12.125 -37.092 3.553 +G98 HN7A HN7A H H 0 -11.091 -36.273 4.084 +G98 H2 H2 H H 0 -7.144 -37.695 -1.254 +G98 HN6 HN6 H H 0 0.039 -40.866 -1.771 +G98 HN6A HN6A H H 0 -1.159 -40.247 -1.103 +G98 HN5 HN5 H H 0 -0.134 -41.484 -4.222 +G98 HN4 HN4 H H 0 -3.857 -40.600 -4.884 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +G98 N1 N[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]O){1|C<3>,1|H<1>,1|N<2>} +G98 N3 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|C<2>,1|C<4>,1|N<2>,1|N<3>,2|C<3>} +G98 C4 C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[5]C[5]N[5]){1|H<1>,1|O<2>,2|C<3>,2|N<3>} +G98 C5 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]N[6a]C)(N[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>} +G98 C6 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<2>,1|C<3>,1|N<2>,1|O<2>} +G98 C7 C(N[5a]C[5a,6a]C[5a])(CH3)(H)2 +G98 C8 C(CN[5a]HH)(H)3 +G98 C10 C[5](C[5]C[5a]N[5])(N[5]O[5]H)(NHH){1|H<1>,1|N<2>,1|N<3>} +G98 C13 C(CH3)2(CC)(OH) +G98 C15 C(CCCO)(H)3 +G98 C17 C(CC[6a]HO)(CHHN)(H)2 +G98 C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +G98 C21 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +G98 C22 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +G98 C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +G98 O2 O(CC3)(H) +G98 C14 C(CCCO)(H)3 +G98 C12 C(CC[6a])(CCCO) +G98 C11 C(C[6a]C[5a,6a]N[6a])(CC) +G98 C3 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(CC){1|N<3>,1|O<2>,2|C<3>} +G98 C1 C[6a](C[6a]C[5a,6a]H)(N[6a]C[6a])(OC){1|C<2>,1|C<3>,1|N<3>} +G98 O3 O(C[6a]C[6a]N[6a])(CC[6a]CH) +G98 C16 C(C[6a]C[6a]2)(OC[6a])(CCHH)(H) +G98 C19 C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>} +G98 C23 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +G98 C18 C(CCHH)(NHH)(H)2 +G98 N7 N(CCHH)(H)2 +G98 C2 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]O)(H){1|C<4>,1|N<2>,2|C<3>} +G98 N2 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH){1|H<1>,1|N<3>,3|C<3>} +G98 C9 C[5](C[5a]N[5a]2)(C[5]N[5]N)(N[5]O[5]H){1|C<4>,1|H<1>,2|C<3>} +G98 N6 N(C[5]C[5]N[5])(H)2 +G98 N5 N[5](C[5]C[5]N)(O[5]N[5])(H){1|C<3>,1|H<1>} +G98 O1 O[5](N[5]C[5]H)2{1|C<3>,1|N<3>} +G98 N4 N[5](C[5]C[5a]C[5])(O[5]N[5])(H){1|H<1>,1|N<2>,2|N<3>} +G98 H7 H(CN[5a]CH) +G98 H7A H(CN[5a]CH) +G98 H8 H(CCHH) +G98 H8A H(CCHH) +G98 H8B H(CCHH) +G98 H15 H(CCHH) +G98 H15A H(CCHH) +G98 H15B H(CCHH) +G98 H17 H(CCCH) +G98 H17A H(CCCH) +G98 H20 H(C[6a]C[6a]2) +G98 H21 H(C[6a]C[6a]2) +G98 H22 H(C[6a]C[6a]2) +G98 H24 H(C[6a]C[6a]2) +G98 HO2 H(OC) +G98 H14 H(CCHH) +G98 H14A H(CCHH) +G98 H14B H(CCHH) +G98 H16 H(CC[6a]CO) +G98 H23 H(C[6a]C[6a]2) +G98 H18 H(CCHN) +G98 H18A H(CCHN) +G98 HN7 H(NCH) +G98 HN7A H(NCH) +G98 H2 H(C[6a]C[5a,6a]C[6a]) +G98 HN6 H(NC[5]H) +G98 HN6A H(NC[5]H) +G98 HN5 H(N[5]C[5]O[5]) +G98 HN4 H(N[5]C[5]O[5]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -G98 N1 C3 DOUBLE y 1.343 0.0139 1.343 0.0139 -G98 N1 C1 SINGLE y 1.329 0.0149 1.329 0.0149 -G98 N3 C4 DOUBLE y 1.322 0.0102 1.322 0.0102 -G98 N3 C5 SINGLE y 1.381 0.0200 1.381 0.0200 -G98 C4 N2 SINGLE y 1.376 0.0100 1.376 0.0100 -G98 C4 C9 SINGLE n 1.450 0.0124 1.450 0.0124 -G98 C5 C6 DOUBLE y 1.397 0.0100 1.397 0.0100 -G98 C5 C3 SINGLE y 1.399 0.0120 1.399 0.0120 -G98 C6 C2 SINGLE y 1.390 0.0100 1.390 0.0100 -G98 C6 N2 SINGLE y 1.385 0.0100 1.385 0.0100 -G98 C7 C8 SINGLE n 1.505 0.0147 1.505 0.0147 -G98 C7 N2 SINGLE n 1.471 0.0147 1.471 0.0147 -G98 C10 C9 DOUBLE n 1.429 0.0200 1.429 0.0200 -G98 C10 N6 SINGLE n 1.348 0.0193 1.348 0.0193 -G98 C10 N5 SINGLE n 1.371 0.0200 1.371 0.0200 -G98 C13 C15 SINGLE n 1.517 0.0132 1.517 0.0132 -G98 C13 O2 SINGLE n 1.437 0.0100 1.437 0.0100 -G98 C13 C14 SINGLE n 1.517 0.0132 1.517 0.0132 -G98 C13 C12 SINGLE n 1.471 0.0100 1.471 0.0100 -G98 C17 C16 SINGLE n 1.529 0.0100 1.529 0.0100 -G98 C17 C18 SINGLE n 1.517 0.0197 1.517 0.0197 -G98 C20 C21 DOUBLE y 1.386 0.0100 1.386 0.0100 -G98 C20 C19 SINGLE y 1.387 0.0111 1.387 0.0111 -G98 C21 C22 SINGLE y 1.376 0.0124 1.376 0.0124 -G98 C22 C23 DOUBLE y 1.374 0.0127 1.374 0.0127 -G98 C24 C19 DOUBLE y 1.387 0.0111 1.387 0.0111 -G98 C24 C23 SINGLE y 1.386 0.0100 1.386 0.0100 -G98 C12 C11 TRIPLE n 1.192 0.0100 1.192 0.0100 -G98 C11 C3 SINGLE n 1.437 0.0100 1.437 0.0100 -G98 C1 O3 SINGLE n 1.355 0.0108 1.355 0.0108 -G98 C1 C2 DOUBLE y 1.392 0.0127 1.392 0.0127 -G98 O3 C16 SINGLE n 1.441 0.0129 1.441 0.0129 -G98 C16 C19 SINGLE n 1.510 0.0100 1.510 0.0100 -G98 C18 N7 SINGLE n 1.466 0.0117 1.466 0.0117 -G98 C9 N4 SINGLE n 1.371 0.0200 1.371 0.0200 -G98 N5 O1 SINGLE n 1.453 0.0200 1.453 0.0200 -G98 O1 N4 SINGLE n 1.453 0.0200 1.453 0.0200 -G98 C7 H7 SINGLE n 1.089 0.0100 0.984 0.0200 -G98 C7 H7A SINGLE n 1.089 0.0100 0.984 0.0200 -G98 C8 H8 SINGLE n 1.089 0.0100 0.973 0.0158 -G98 C8 H8A SINGLE n 1.089 0.0100 0.973 0.0158 -G98 C8 H8B SINGLE n 1.089 0.0100 0.973 0.0158 -G98 C15 H15 SINGLE n 1.089 0.0100 0.973 0.0146 -G98 C15 H15A SINGLE n 1.089 0.0100 0.973 0.0146 -G98 C15 H15B SINGLE n 1.089 0.0100 0.973 0.0146 -G98 C17 H17 SINGLE n 1.089 0.0100 0.985 0.0100 -G98 C17 H17A SINGLE n 1.089 0.0100 0.985 0.0100 -G98 C20 H20 SINGLE n 1.082 0.0130 0.944 0.0174 -G98 C21 H21 SINGLE n 1.082 0.0130 0.944 0.0175 -G98 C22 H22 SINGLE n 1.082 0.0130 0.944 0.0161 -G98 C24 H24 SINGLE n 1.082 0.0130 0.944 0.0174 -G98 O2 HO2 SINGLE n 0.970 0.0120 0.848 0.0200 -G98 C14 H14 SINGLE n 1.089 0.0100 0.973 0.0146 -G98 C14 H14A SINGLE n 1.089 0.0100 0.973 0.0146 -G98 C14 H14B SINGLE n 1.089 0.0100 0.973 0.0146 -G98 C16 H16 SINGLE n 1.089 0.0100 0.991 0.0100 -G98 C23 H23 SINGLE n 1.082 0.0130 0.944 0.0175 -G98 C18 H18 SINGLE n 1.089 0.0100 0.979 0.0106 -G98 C18 H18A SINGLE n 1.089 0.0100 0.979 0.0106 -G98 N7 HN7 SINGLE n 1.036 0.0160 0.888 0.0200 -G98 N7 HN7A SINGLE n 1.036 0.0160 0.888 0.0200 -G98 C2 H2 SINGLE n 1.082 0.0130 0.941 0.0170 -G98 N6 HN6 SINGLE n 1.016 0.0100 0.869 0.0199 -G98 N6 HN6A SINGLE n 1.016 0.0100 0.869 0.0199 -G98 N5 HN5 SINGLE n 1.016 0.0100 0.905 0.0200 -G98 N4 HN4 SINGLE n 1.016 0.0100 0.905 0.0200 +G98 N1 C3 DOUBLE y 1.340 0.0125 1.340 0.0125 +G98 N1 C1 SINGLE y 1.331 0.0137 1.331 0.0137 +G98 N3 C4 DOUBLE y 1.332 0.0200 1.332 0.0200 +G98 N3 C5 SINGLE y 1.378 0.0200 1.378 0.0200 +G98 C4 N2 SINGLE y 1.377 0.0100 1.377 0.0100 +G98 C4 C9 SINGLE n 1.444 0.0100 1.444 0.0100 +G98 C5 C6 DOUBLE y 1.397 0.0100 1.397 0.0100 +G98 C5 C3 SINGLE y 1.398 0.0100 1.398 0.0100 +G98 C6 C2 SINGLE y 1.385 0.0100 1.385 0.0100 +G98 C6 N2 SINGLE y 1.384 0.0100 1.384 0.0100 +G98 C7 C8 SINGLE n 1.508 0.0113 1.508 0.0113 +G98 C7 N2 SINGLE n 1.468 0.0100 1.468 0.0100 +G98 C10 C9 DOUBLE n 1.433 0.0200 1.433 0.0200 +G98 C10 N6 SINGLE n 1.320 0.0145 1.320 0.0145 +G98 C10 N5 SINGLE n 1.331 0.0100 1.331 0.0100 +G98 C13 C15 SINGLE n 1.519 0.0100 1.519 0.0100 +G98 C13 O2 SINGLE n 1.435 0.0100 1.435 0.0100 +G98 C13 C14 SINGLE n 1.519 0.0100 1.519 0.0100 +G98 C13 C12 SINGLE n 1.479 0.0100 1.479 0.0100 +G98 C17 C16 SINGLE n 1.531 0.0100 1.531 0.0100 +G98 C17 C18 SINGLE n 1.514 0.0170 1.514 0.0170 +G98 C20 C21 DOUBLE y 1.386 0.0131 1.386 0.0131 +G98 C20 C19 SINGLE y 1.386 0.0117 1.386 0.0117 +G98 C21 C22 SINGLE y 1.376 0.0151 1.376 0.0151 +G98 C22 C23 DOUBLE y 1.375 0.0155 1.375 0.0155 +G98 C24 C19 DOUBLE y 1.386 0.0117 1.386 0.0117 +G98 C24 C23 SINGLE y 1.386 0.0131 1.386 0.0131 +G98 C12 C11 TRIPLE n 1.196 0.0100 1.196 0.0100 +G98 C11 C3 SINGLE n 1.444 0.0100 1.444 0.0100 +G98 C1 O3 SINGLE n 1.349 0.0145 1.349 0.0145 +G98 C1 C2 DOUBLE y 1.392 0.0131 1.392 0.0131 +G98 O3 C16 SINGLE n 1.442 0.0145 1.442 0.0145 +G98 C16 C19 SINGLE n 1.521 0.0100 1.521 0.0100 +G98 C18 N7 SINGLE n 1.467 0.0200 1.467 0.0200 +G98 C9 N4 SINGLE n 1.331 0.0100 1.331 0.0100 +G98 N5 O1 SINGLE n 1.464 0.0200 1.464 0.0200 +G98 O1 N4 SINGLE n 1.464 0.0200 1.464 0.0200 +G98 C7 H7 SINGLE n 1.092 0.0100 0.981 0.0139 +G98 C7 H7A SINGLE n 1.092 0.0100 0.981 0.0139 +G98 C8 H8 SINGLE n 1.092 0.0100 0.972 0.0134 +G98 C8 H8A SINGLE n 1.092 0.0100 0.972 0.0134 +G98 C8 H8B SINGLE n 1.092 0.0100 0.972 0.0134 +G98 C15 H15 SINGLE n 1.092 0.0100 0.973 0.0153 +G98 C15 H15A SINGLE n 1.092 0.0100 0.973 0.0153 +G98 C15 H15B SINGLE n 1.092 0.0100 0.973 0.0153 +G98 C17 H17 SINGLE n 1.092 0.0100 0.980 0.0200 +G98 C17 H17A SINGLE n 1.092 0.0100 0.980 0.0200 +G98 C20 H20 SINGLE n 1.085 0.0150 0.944 0.0143 +G98 C21 H21 SINGLE n 1.085 0.0150 0.944 0.0180 +G98 C22 H22 SINGLE n 1.085 0.0150 0.944 0.0170 +G98 C24 H24 SINGLE n 1.085 0.0150 0.944 0.0143 +G98 O2 HO2 SINGLE n 0.972 0.0180 0.846 0.0200 +G98 C14 H14 SINGLE n 1.092 0.0100 0.973 0.0153 +G98 C14 H14A SINGLE n 1.092 0.0100 0.973 0.0153 +G98 C14 H14B SINGLE n 1.092 0.0100 0.973 0.0153 +G98 C16 H16 SINGLE n 1.092 0.0100 1.000 0.0100 +G98 C23 H23 SINGLE n 1.085 0.0150 0.944 0.0180 +G98 C18 H18 SINGLE n 1.092 0.0100 0.983 0.0200 +G98 C18 H18A SINGLE n 1.092 0.0100 0.983 0.0200 +G98 N7 HN7 SINGLE n 1.018 0.0520 0.881 0.0200 +G98 N7 HN7A SINGLE n 1.018 0.0520 0.881 0.0200 +G98 C2 H2 SINGLE n 1.085 0.0150 0.941 0.0159 +G98 N6 HN6 SINGLE n 1.013 0.0120 0.871 0.0200 +G98 N6 HN6A SINGLE n 1.013 0.0120 0.871 0.0200 +G98 N5 HN5 SINGLE n 1.013 0.0120 0.889 0.0200 +G98 N4 HN4 SINGLE n 1.013 0.0120 0.889 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -167,118 +236,119 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -G98 C3 N1 C1 117.461 1.76 -G98 C4 N3 C5 103.946 1.50 -G98 N3 C4 N2 113.017 1.50 -G98 N3 C4 C9 123.364 2.01 -G98 N2 C4 C9 123.619 2.21 -G98 N3 C5 C6 108.487 1.50 -G98 N3 C5 C3 131.455 1.50 -G98 C6 C5 C3 120.058 2.02 -G98 C5 C6 C2 121.693 1.50 -G98 C5 C6 N2 106.525 1.50 -G98 C2 C6 N2 131.782 1.50 -G98 C8 C7 N2 112.610 1.50 -G98 C8 C7 H7 109.402 1.50 -G98 C8 C7 H7A 109.402 1.50 -G98 N2 C7 H7 108.458 1.53 -G98 N2 C7 H7A 108.458 1.53 -G98 H7 C7 H7A 108.460 1.50 -G98 C7 C8 H8 109.472 1.72 -G98 C7 C8 H8A 109.472 1.72 -G98 C7 C8 H8B 109.472 1.72 -G98 H8 C8 H8A 109.442 1.50 -G98 H8 C8 H8B 109.442 1.50 -G98 H8A C8 H8B 109.442 1.50 -G98 C9 C10 N6 125.675 3.00 -G98 C9 C10 N5 107.426 2.39 -G98 N6 C10 N5 126.900 1.50 -G98 C15 C13 O2 107.932 2.16 -G98 C15 C13 C14 111.537 1.50 -G98 C15 C13 C12 110.170 1.50 -G98 O2 C13 C14 107.932 2.16 -G98 O2 C13 C12 109.191 1.50 -G98 C14 C13 C12 110.170 1.50 -G98 C13 C15 H15 109.579 1.50 -G98 C13 C15 H15A 109.579 1.50 -G98 C13 C15 H15B 109.579 1.50 -G98 H15 C15 H15A 109.441 1.50 -G98 H15 C15 H15B 109.441 1.50 -G98 H15A C15 H15B 109.441 1.50 -G98 C16 C17 C18 111.094 2.85 -G98 C16 C17 H17 108.519 1.50 -G98 C16 C17 H17A 108.519 1.50 -G98 C18 C17 H17 108.805 1.50 -G98 C18 C17 H17A 108.805 1.50 -G98 H17 C17 H17A 107.715 1.50 -G98 C21 C20 C19 120.256 1.50 -G98 C21 C20 H20 119.878 1.50 -G98 C19 C20 H20 119.866 1.50 -G98 C20 C21 C22 120.307 1.50 -G98 C20 C21 H21 119.801 1.50 -G98 C22 C21 H21 119.892 1.50 -G98 C21 C22 C23 120.025 1.50 -G98 C21 C22 H22 119.988 1.50 -G98 C23 C22 H22 119.988 1.50 -G98 C19 C24 C23 120.256 1.50 -G98 C19 C24 H24 119.866 1.50 -G98 C23 C24 H24 119.878 1.50 -G98 C13 O2 HO2 109.320 1.50 -G98 C13 C14 H14 109.579 1.50 -G98 C13 C14 H14A 109.579 1.50 -G98 C13 C14 H14B 109.579 1.50 -G98 H14 C14 H14A 109.441 1.50 -G98 H14 C14 H14B 109.441 1.50 -G98 H14A C14 H14B 109.441 1.50 -G98 C13 C12 C11 177.220 1.59 -G98 C12 C11 C3 180.000 3.00 -G98 N1 C3 C5 119.878 1.80 -G98 N1 C3 C11 117.389 1.50 -G98 C5 C3 C11 122.734 2.65 -G98 N1 C1 O3 119.222 2.62 -G98 N1 C1 C2 121.623 1.50 -G98 O3 C1 C2 119.155 3.00 -G98 C1 O3 C16 117.287 1.50 -G98 C17 C16 O3 107.754 2.90 -G98 C17 C16 C19 112.525 1.50 -G98 C17 C16 H16 107.997 1.50 -G98 O3 C16 C19 109.467 2.55 -G98 O3 C16 H16 109.225 1.50 -G98 C19 C16 H16 108.968 1.50 -G98 C20 C19 C24 118.849 1.50 -G98 C20 C19 C16 120.576 1.50 -G98 C24 C19 C16 120.576 1.50 -G98 C22 C23 C24 120.307 1.50 -G98 C22 C23 H23 119.892 1.50 -G98 C24 C23 H23 119.801 1.50 -G98 C17 C18 N7 113.282 2.68 -G98 C17 C18 H18 109.099 1.50 -G98 C17 C18 H18A 109.099 1.50 -G98 N7 C18 H18 108.763 1.50 -G98 N7 C18 H18A 108.763 1.50 -G98 H18 C18 H18A 107.806 1.50 -G98 C18 N7 HN7 110.839 3.00 -G98 C18 N7 HN7A 110.839 3.00 -G98 HN7 N7 HN7A 107.243 3.00 -G98 C6 C2 C1 119.287 1.50 -G98 C6 C2 H2 120.454 1.50 -G98 C1 C2 H2 120.259 1.50 -G98 C4 N2 C6 105.978 1.50 -G98 C4 N2 C7 127.671 1.81 -G98 C6 N2 C7 124.544 1.50 -G98 C4 C9 C10 124.678 3.00 -G98 C4 C9 N4 130.513 3.00 -G98 C10 C9 N4 104.810 2.39 -G98 C10 N6 HN6 119.895 1.50 -G98 C10 N6 HN6A 119.897 1.50 -G98 HN6 N6 HN6A 120.210 1.50 -G98 C10 N5 O1 109.471 3.00 -G98 C10 N5 HN5 122.556 3.00 -G98 O1 N5 HN5 109.471 3.00 -G98 N5 O1 N4 109.471 3.00 -G98 C9 N4 O1 109.471 3.00 -G98 C9 N4 HN4 122.556 3.00 -G98 O1 N4 HN4 109.471 3.00 +G98 C3 N1 C1 117.375 2.28 +G98 C4 N3 C5 105.453 1.50 +G98 N3 C4 N2 110.701 1.50 +G98 N3 C4 C9 126.944 3.00 +G98 N2 C4 C9 122.355 3.00 +G98 N3 C5 C6 109.740 1.50 +G98 N3 C5 C3 130.492 1.94 +G98 C6 C5 C3 119.768 3.00 +G98 C5 C6 C2 121.337 1.50 +G98 C5 C6 N2 106.570 1.50 +G98 C2 C6 N2 132.094 2.15 +G98 C8 C7 N2 112.274 1.50 +G98 C8 C7 H7 109.354 1.50 +G98 C8 C7 H7A 109.354 1.50 +G98 N2 C7 H7 108.839 1.50 +G98 N2 C7 H7A 108.839 1.50 +G98 H7 C7 H7A 108.207 1.50 +G98 C7 C8 H8 109.534 1.50 +G98 C7 C8 H8A 109.534 1.50 +G98 C7 C8 H8B 109.534 1.50 +G98 H8 C8 H8A 109.418 1.50 +G98 H8 C8 H8B 109.418 1.50 +G98 H8A C8 H8B 109.418 1.50 +G98 C9 C10 N6 127.977 3.00 +G98 C9 C10 N5 105.704 3.00 +G98 N6 C10 N5 126.319 1.58 +G98 C15 C13 O2 108.191 3.00 +G98 C15 C13 C14 111.160 1.50 +G98 C15 C13 C12 109.930 1.50 +G98 O2 C13 C14 108.191 3.00 +G98 O2 C13 C12 109.352 1.79 +G98 C14 C13 C12 109.930 1.50 +G98 C13 C15 H15 109.503 1.50 +G98 C13 C15 H15A 109.503 1.50 +G98 C13 C15 H15B 109.503 1.50 +G98 H15 C15 H15A 109.423 1.92 +G98 H15 C15 H15B 109.423 1.92 +G98 H15A C15 H15B 109.423 1.92 +G98 C16 C17 C18 110.837 3.00 +G98 C16 C17 H17 108.713 1.50 +G98 C16 C17 H17A 108.713 1.50 +G98 C18 C17 H17 108.801 1.50 +G98 C18 C17 H17A 108.801 1.50 +G98 H17 C17 H17A 107.758 1.50 +G98 C21 C20 C19 120.227 1.50 +G98 C21 C20 H20 119.900 1.50 +G98 C19 C20 H20 119.873 1.50 +G98 C20 C21 C22 120.337 1.50 +G98 C20 C21 H21 119.776 1.50 +G98 C22 C21 H21 119.886 1.50 +G98 C21 C22 C23 120.030 1.50 +G98 C21 C22 H22 119.985 1.50 +G98 C23 C22 H22 119.985 1.50 +G98 C19 C24 C23 120.227 1.50 +G98 C19 C24 H24 119.873 1.50 +G98 C23 C24 H24 119.900 1.50 +G98 C13 O2 HO2 108.762 3.00 +G98 C13 C14 H14 109.503 1.50 +G98 C13 C14 H14A 109.503 1.50 +G98 C13 C14 H14B 109.503 1.50 +G98 H14 C14 H14A 109.423 1.92 +G98 H14 C14 H14B 109.423 1.92 +G98 H14A C14 H14B 109.423 1.92 +G98 C13 C12 C11 180.000 3.00 +G98 C12 C11 C3 180.000 3.00 +G98 N1 C3 C5 119.551 1.50 +G98 N1 C3 C11 118.726 1.50 +G98 C5 C3 C11 121.723 3.00 +G98 N1 C1 O3 118.376 3.00 +G98 N1 C1 C2 122.914 1.50 +G98 O3 C1 C2 118.710 3.00 +G98 C1 O3 C16 117.237 2.45 +G98 C17 C16 O3 105.054 1.50 +G98 C17 C16 C19 111.400 1.50 +G98 C17 C16 H16 109.352 1.50 +G98 O3 C16 C19 110.306 3.00 +G98 O3 C16 H16 109.368 1.50 +G98 C19 C16 H16 109.330 1.50 +G98 C20 C19 C24 118.841 1.50 +G98 C20 C19 C16 120.580 3.00 +G98 C24 C19 C16 120.580 3.00 +G98 C22 C23 C24 120.337 1.50 +G98 C22 C23 H23 119.886 1.50 +G98 C24 C23 H23 119.776 1.50 +G98 C17 C18 N7 113.229 3.00 +G98 C17 C18 H18 109.155 1.50 +G98 C17 C18 H18A 109.155 1.50 +G98 N7 C18 H18 108.448 3.00 +G98 N7 C18 H18A 108.448 3.00 +G98 H18 C18 H18A 107.705 3.00 +G98 C18 N7 HN7 109.340 3.00 +G98 C18 N7 HN7A 109.340 3.00 +G98 HN7 N7 HN7A 108.079 3.00 +G98 C6 C2 C1 119.055 1.73 +G98 C6 C2 H2 120.489 1.50 +G98 C1 C2 H2 120.456 1.50 +G98 C4 N2 C6 107.537 1.50 +G98 C4 N2 C7 128.080 3.00 +G98 C6 N2 C7 124.383 2.75 +G98 C4 C9 C10 129.093 3.00 +G98 C4 C9 N4 124.420 3.00 +G98 C10 C9 N4 106.487 3.00 +G98 C10 N6 HN6 119.937 3.00 +G98 C10 N6 HN6A 119.937 3.00 +G98 HN6 N6 HN6A 120.126 3.00 +G98 C10 N5 O1 112.127 3.00 +G98 C10 N5 HN5 127.052 3.00 +G98 O1 N5 HN5 120.822 3.00 +G98 N5 O1 N4 105.532 3.00 +G98 C9 N4 O1 112.127 3.00 +G98 C9 N4 HN4 127.052 3.00 +G98 O1 N4 HN4 120.822 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -289,40 +359,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -G98 const_22 C11 C3 N1 C1 180.000 10.0 2 -G98 const_50 O3 C1 N1 C3 180.000 10.0 2 -G98 sp3_sp3_31 O3 C16 C17 C18 180.000 10.0 3 -G98 sp3_sp3_40 C16 C17 C18 N7 180.000 10.0 3 -G98 const_sp2_sp2_1 C19 C20 C21 C22 0.000 5.0 2 -G98 const_55 C16 C19 C20 C21 180.000 10.0 2 -G98 const_sp2_sp2_5 C20 C21 C22 C23 0.000 5.0 2 -G98 const_sp2_sp2_9 C21 C22 C23 C24 0.000 5.0 2 -G98 const_19 C16 C19 C24 C23 180.000 10.0 2 -G98 const_13 C22 C23 C24 C19 0.000 10.0 2 -G98 other_tor_1 C3 C11 C12 C13 180.000 10.0 1 -G98 other_tor_2 C12 C11 C3 N1 90.000 10.0 1 -G98 const_39 N2 C4 N3 C5 0.000 10.0 2 -G98 const_51 C6 C5 N3 C4 0.000 10.0 2 -G98 sp2_sp2_21 N1 C1 O3 C16 180.000 5.0 2 -G98 const_37 O3 C1 C2 C6 180.000 10.0 2 -G98 sp3_sp3_49 C17 C16 O3 C1 180.000 10.0 3 -G98 sp2_sp3_11 C20 C19 C16 C17 150.000 10.0 6 -G98 sp3_sp3_52 C17 C18 N7 HN7 180.000 10.0 3 -G98 sp2_sp2_7 C4 C9 N4 O1 180.000 5.0 2 -G98 const_42 N3 C4 N2 C7 180.000 10.0 2 -G98 sp2_sp2_11 N3 C4 C9 C10 0.000 5.0 2 -G98 const_26 C11 C3 C5 N3 0.000 10.0 2 -G98 const_28 N3 C5 C6 C2 180.000 10.0 2 -G98 const_31 C1 C2 C6 C5 0.000 10.0 2 -G98 const_46 C5 C6 N2 C7 180.000 10.0 2 -G98 sp2_sp3_6 C4 N2 C7 C8 -90.000 10.0 6 -G98 sp3_sp3_1 N2 C7 C8 H8 180.000 10.0 3 -G98 sp2_sp2_4 N6 C10 C9 C4 0.000 5.0 2 -G98 sp2_sp2_13 C9 C10 N6 HN6 180.000 5.0 2 -G98 sp2_sp2_19 N6 C10 N5 O1 180.000 5.0 2 -G98 sp3_sp3_19 C15 C13 O2 HO2 180.000 10.0 3 -G98 sp3_sp3_28 C15 C13 C14 H14 -60.000 10.0 3 -G98 sp3_sp3_13 O2 C13 C15 H15 60.000 10.0 3 +G98 const_0 C11 C3 N1 C1 180.000 0.0 1 +G98 const_1 O3 C1 N1 C3 180.000 0.0 1 +G98 sp3_sp3_1 O3 C16 C17 C18 180.000 10.0 3 +G98 sp3_sp3_2 C16 C17 C18 N7 180.000 10.0 3 +G98 const_2 C19 C20 C21 C22 0.000 0.0 1 +G98 const_3 C16 C19 C20 C21 180.000 0.0 1 +G98 const_4 C20 C21 C22 C23 0.000 0.0 1 +G98 const_5 C21 C22 C23 C24 0.000 0.0 1 +G98 const_6 C16 C19 C24 C23 180.000 0.0 1 +G98 const_7 C22 C23 C24 C19 0.000 0.0 1 +G98 const_8 N2 C4 N3 C5 0.000 0.0 1 +G98 const_9 C6 C5 N3 C4 0.000 0.0 1 +G98 sp2_sp2_1 N1 C1 O3 C16 180.000 5.0 2 +G98 const_10 O3 C1 C2 C6 180.000 0.0 1 +G98 sp2_sp3_1 C17 C16 O3 C1 180.000 20.0 3 +G98 sp2_sp3_2 C20 C19 C16 C17 150.000 20.0 6 +G98 sp3_sp3_3 C17 C18 N7 HN7 180.000 10.0 3 +G98 sp2_sp2_2 C4 C9 N4 O1 180.000 5.0 1 +G98 const_11 N3 C4 N2 C7 180.000 0.0 1 +G98 sp2_sp2_3 N3 C4 C9 C10 0.000 5.0 2 +G98 const_12 C11 C3 C5 N3 0.000 0.0 1 +G98 const_13 N3 C5 C6 C2 180.000 0.0 1 +G98 const_14 C1 C2 C6 C5 0.000 0.0 1 +G98 const_15 C5 C6 N2 C7 180.000 0.0 1 +G98 sp2_sp3_3 C4 N2 C7 C8 -90.000 20.0 6 +G98 sp3_sp3_4 N2 C7 C8 H8 180.000 10.0 3 +G98 sp2_sp2_4 N6 C10 C9 C4 0.000 5.0 1 +G98 sp2_sp2_5 C9 C10 N6 HN6 180.000 5.0 2 +G98 sp2_sp2_6 N6 C10 N5 O1 180.000 5.0 1 +G98 sp3_sp3_5 C15 C13 O2 HO2 180.000 10.0 3 +G98 sp3_sp3_6 C15 C13 C14 H14 -60.000 10.0 3 +G98 sp3_sp3_7 O2 C13 C15 H15 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -331,70 +400,115 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -G98 chir_1 C13 O2 C12 C15 both -G98 chir_2 C16 O3 C19 C17 positive +G98 chir_1 C16 O3 C19 C17 positive +G98 chir_2 C13 O2 C12 C15 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -G98 plan-1 C1 0.020 -G98 plan-1 C11 0.020 -G98 plan-1 C2 0.020 -G98 plan-1 C3 0.020 -G98 plan-1 C4 0.020 -G98 plan-1 C5 0.020 -G98 plan-1 C6 0.020 -G98 plan-1 C7 0.020 -G98 plan-1 C9 0.020 -G98 plan-1 H2 0.020 -G98 plan-1 N1 0.020 -G98 plan-1 N2 0.020 -G98 plan-1 N3 0.020 -G98 plan-1 O3 0.020 -G98 plan-2 C16 0.020 -G98 plan-2 C19 0.020 -G98 plan-2 C20 0.020 -G98 plan-2 C21 0.020 -G98 plan-2 C22 0.020 -G98 plan-2 C23 0.020 -G98 plan-2 C24 0.020 -G98 plan-2 H20 0.020 -G98 plan-2 H21 0.020 -G98 plan-2 H22 0.020 -G98 plan-2 H23 0.020 -G98 plan-2 H24 0.020 -G98 plan-3 C10 0.020 -G98 plan-3 C9 0.020 -G98 plan-3 N5 0.020 -G98 plan-3 N6 0.020 -G98 plan-4 C10 0.020 -G98 plan-4 C4 0.020 -G98 plan-4 C9 0.020 -G98 plan-4 N4 0.020 -G98 plan-5 C10 0.020 -G98 plan-5 HN6 0.020 -G98 plan-5 HN6A 0.020 -G98 plan-5 N6 0.020 +G98 plan-1 C1 0.020 +G98 plan-1 C11 0.020 +G98 plan-1 C2 0.020 +G98 plan-1 C3 0.020 +G98 plan-1 C5 0.020 +G98 plan-1 C6 0.020 +G98 plan-1 H2 0.020 +G98 plan-1 N1 0.020 +G98 plan-1 N2 0.020 +G98 plan-1 N3 0.020 +G98 plan-1 O3 0.020 +G98 plan-2 C16 0.020 +G98 plan-2 C19 0.020 +G98 plan-2 C20 0.020 +G98 plan-2 C21 0.020 +G98 plan-2 C22 0.020 +G98 plan-2 C23 0.020 +G98 plan-2 C24 0.020 +G98 plan-2 H20 0.020 +G98 plan-2 H21 0.020 +G98 plan-2 H22 0.020 +G98 plan-2 H23 0.020 +G98 plan-2 H24 0.020 +G98 plan-3 C2 0.020 +G98 plan-3 C3 0.020 +G98 plan-3 C4 0.020 +G98 plan-3 C5 0.020 +G98 plan-3 C6 0.020 +G98 plan-3 C7 0.020 +G98 plan-3 C9 0.020 +G98 plan-3 N2 0.020 +G98 plan-3 N3 0.020 +G98 plan-4 C10 0.020 +G98 plan-4 C9 0.020 +G98 plan-4 N5 0.020 +G98 plan-4 N6 0.020 +G98 plan-5 C10 0.020 +G98 plan-5 C4 0.020 +G98 plan-5 C9 0.020 +G98 plan-5 N4 0.020 +G98 plan-6 C10 0.020 +G98 plan-6 HN6 0.020 +G98 plan-6 HN6A 0.020 +G98 plan-6 N6 0.020 +G98 plan-7 C10 0.020 +G98 plan-7 HN5 0.020 +G98 plan-7 N5 0.020 +G98 plan-7 O1 0.020 +G98 plan-8 C9 0.020 +G98 plan-8 HN4 0.020 +G98 plan-8 N4 0.020 +G98 plan-8 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +G98 ring-1 N1 YES +G98 ring-1 C5 YES +G98 ring-1 C6 YES +G98 ring-1 C3 YES +G98 ring-1 C1 YES +G98 ring-1 C2 YES +G98 ring-2 C20 YES +G98 ring-2 C21 YES +G98 ring-2 C22 YES +G98 ring-2 C24 YES +G98 ring-2 C19 YES +G98 ring-2 C23 YES +G98 ring-3 N3 YES +G98 ring-3 C4 YES +G98 ring-3 C5 YES +G98 ring-3 C6 YES +G98 ring-3 N2 YES +G98 ring-4 C10 NO +G98 ring-4 C9 NO +G98 ring-4 N5 NO +G98 ring-4 O1 NO +G98 ring-4 N4 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -G98 SMILES ACDLabs 12.01 OC(C#Cc3nc(OC(c1ccccc1)CCN)cc2n(c(nc23)C=4NONC=4N)CC)(C)C -G98 InChI InChI 1.03 InChI=1S/C24H29N7O3/c1-4-31-17-14-19(33-18(11-13-25)15-8-6-5-7-9-15)27-16(10-12-24(2,3)32)20(17)28-23(31)21-22(26)30-34-29-21/h5-9,14,18,29-30,32H,4,11,13,25-26H2,1-3H3/t18-/m0/s1 -G98 InChIKey InChI 1.03 LYSNCXJOXXQEIU-SFHVURJKSA-N -G98 SMILES_CANONICAL CACTVS 3.385 CCn1c2cc(O[C@@H](CCN)c3ccccc3)nc(C#CC(C)(C)O)c2nc1C4=C(N)NON4 -G98 SMILES CACTVS 3.385 CCn1c2cc(O[CH](CCN)c3ccccc3)nc(C#CC(C)(C)O)c2nc1C4=C(N)NON4 -G98 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CCn1c2cc(nc(c2nc1C3=C(NON3)N)C#CC(C)(C)O)O[C@@H](CCN)c4ccccc4 -G98 SMILES "OpenEye OEToolkits" 1.7.6 CCn1c2cc(nc(c2nc1C3=C(NON3)N)C#CC(C)(C)O)OC(CCN)c4ccccc4 +G98 SMILES ACDLabs 12.01 "OC(C#Cc3nc(OC(c1ccccc1)CCN)cc2n(c(nc23)C=4NONC=4N)CC)(C)C" +G98 InChI InChI 1.03 "InChI=1S/C24H29N7O3/c1-4-31-17-14-19(33-18(11-13-25)15-8-6-5-7-9-15)27-16(10-12-24(2,3)32)20(17)28-23(31)21-22(26)30-34-29-21/h5-9,14,18,29-30,32H,4,11,13,25-26H2,1-3H3/t18-/m0/s1" +G98 InChIKey InChI 1.03 LYSNCXJOXXQEIU-SFHVURJKSA-N +G98 SMILES_CANONICAL CACTVS 3.385 "CCn1c2cc(O[C@@H](CCN)c3ccccc3)nc(C#CC(C)(C)O)c2nc1C4=C(N)NON4" +G98 SMILES CACTVS 3.385 "CCn1c2cc(O[CH](CCN)c3ccccc3)nc(C#CC(C)(C)O)c2nc1C4=C(N)NON4" +G98 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCn1c2cc(nc(c2nc1C3=C(NON3)N)C#CC(C)(C)O)O[C@@H](CCN)c4ccccc4" +G98 SMILES "OpenEye OEToolkits" 1.7.6 "CCn1c2cc(nc(c2nc1C3=C(NON3)N)C#CC(C)(C)O)OC(CCN)c4ccccc4" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -G98 acedrg 243 "dictionary generator" -G98 acedrg_database 11 "data source" -G98 rdkit 2017.03.2 "Chemoinformatics tool" -G98 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +G98 acedrg 326 "dictionary generator" +G98 acedrg_database 12 "data source" +G98 rdkit 2023.03.3 "Chemoinformatics tool" +G98 servalcat 0.4.120 'optimization tool' diff --git a/g/G9Q.cif b/g/G9Q.cif index ac19a4415..e1307c993 100644 --- a/g/G9Q.cif +++ b/g/G9Q.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,131 +7,188 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -G9Q G9Q "4-[2-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)ethynyl]benzoic acid" NON-POLYMER 50 26 . -# +G9Q G9Q "4-[2-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)ethynyl]benzoic acid" NON-POLYMER 50 26 . + data_comp_G9Q -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -G9Q C4 C CR66 0 -21.775 4.835 21.208 -G9Q C14 C CR16 0 -23.614 -0.808 14.385 -G9Q C5 C CR66 0 -20.676 3.998 20.914 -G9Q C6 C CR16 0 -22.959 4.726 20.446 -G9Q C11 C CSP 0 -22.162 1.175 17.200 -G9Q C7 C CR16 0 -23.061 3.798 19.430 -G9Q C8 C CR6 0 -21.986 2.960 19.127 -G9Q C9 C CR16 0 -20.811 3.068 19.867 -G9Q C10 C CSP 0 -22.090 1.995 18.067 -G9Q C12 C CR6 0 -22.306 0.198 16.156 -G9Q C13 C CR16 0 -23.476 0.133 15.391 -G9Q N1 N NR6 0 -21.647 5.758 22.230 -G9Q C3 C CH2 0 -20.306 6.257 22.542 -G9Q C1 C CT 0 -19.343 4.079 21.686 -G9Q C2 C CH2 0 -19.414 5.091 22.847 -G9Q C15 C CR6 0 -22.586 -1.711 14.114 -G9Q C16 C CR16 0 -21.417 -1.654 14.872 -G9Q C17 C CR16 0 -21.278 -0.711 15.880 -G9Q C18 C C 0 -22.739 -2.730 13.024 -G9Q O1 O O 0 -21.783 -2.896 12.244 -G9Q O2 O OC -1 -23.815 -3.351 12.959 -G9Q C19 C CH1 0 -22.792 6.213 23.082 -G9Q C20 C CH3 0 -22.585 5.820 24.533 -G9Q C21 C CH3 0 -23.044 7.700 22.902 -G9Q C22 C CH3 0 -18.217 4.527 20.741 -G9Q C23 C CH3 0 -18.972 2.703 22.263 -G9Q H1 H H 0 -24.407 -0.837 13.880 -G9Q H2 H H 0 -23.696 5.279 20.631 -G9Q H3 H H 0 -23.868 3.734 18.934 -G9Q H4 H H 0 -20.072 2.489 19.651 -G9Q H5 H H 0 -24.178 0.736 15.562 -G9Q H6 H H 0 -20.341 6.865 23.310 -G9Q H7 H H 0 -19.958 6.750 21.769 -G9Q H8 H H 0 -19.751 4.632 23.647 -G9Q H9 H H 0 -18.510 5.416 23.047 -G9Q H10 H H 0 -20.717 -2.258 14.699 -G9Q H11 H H 0 -20.484 -0.683 16.384 -G9Q H13 H H 0 -23.623 5.754 22.796 -G9Q H14 H H 0 -22.229 4.915 24.576 -G9Q H15 H H 0 -23.436 5.853 25.004 -G9Q H16 H H 0 -21.959 6.431 24.957 -G9Q H17 H H 0 -22.668 7.997 22.055 -G9Q H18 H H 0 -22.630 8.198 23.628 -G9Q H19 H H 0 -24.003 7.869 22.903 -G9Q H20 H H 0 -18.195 3.958 19.956 -G9Q H21 H H 0 -17.363 4.469 21.199 -G9Q H22 H H 0 -18.369 5.446 20.465 -G9Q H23 H H 0 -19.746 2.311 22.698 -G9Q H24 H H 0 -18.256 2.802 22.912 -G9Q H25 H H 0 -18.675 2.117 21.549 +G9Q C4 C1 C CR66 0 -2.005 0.321 0.709 +G9Q C14 C2 C CR16 0 6.948 -1.171 0.858 +G9Q C5 C3 C CR66 0 -1.342 -0.092 -0.481 +G9Q C6 C4 C CR16 0 -1.200 0.630 1.835 +G9Q C11 C5 C CSP 0 3.458 0.100 0.567 +G9Q C7 C6 C CR16 0 0.173 0.585 1.790 +G9Q C8 C7 C CR6 0 0.833 0.199 0.629 +G9Q C9 C8 C CR16 0 0.071 -0.131 -0.485 +G9Q C10 C9 C CSP 0 2.263 0.145 0.595 +G9Q C12 C10 C CR6 0 4.893 0.045 0.533 +G9Q C13 C11 C CR16 0 5.569 -1.117 0.891 +G9Q N1 N1 N NH0 0 -3.397 0.353 0.740 +G9Q C3 C12 C CH2 0 -4.081 0.627 -0.529 +G9Q C1 C13 C CT 0 -2.135 -0.462 -1.756 +G9Q C2 C14 C CH2 0 -3.668 -0.400 -1.543 +G9Q C15 C15 C CR6 0 7.694 -0.059 0.465 +G9Q C16 C16 C CR16 0 7.014 1.105 0.106 +G9Q C17 C17 C CR16 0 5.637 1.154 0.140 +G9Q C18 C18 C C 0 9.220 -0.116 0.427 +G9Q O1 O1 O O 0 9.802 -1.182 0.758 +G9Q O2 O2 O OC -1 9.862 0.906 0.067 +G9Q C19 C19 C CH1 0 -4.192 0.170 1.990 +G9Q C20 C20 C CH3 0 -4.812 1.483 2.495 +G9Q C21 C21 C CH3 0 -5.206 -0.992 1.922 +G9Q C22 C22 C CH3 0 -1.760 0.511 -2.910 +G9Q C23 C23 C CH3 0 -1.792 -1.907 -2.207 +G9Q H1 H1 H H 0 7.385 -1.968 1.105 +G9Q H2 H2 H H 0 -1.612 0.921 2.662 +G9Q H3 H3 H H 0 0.668 0.813 2.561 +G9Q H4 H4 H H 0 0.533 -0.394 -1.277 +G9Q H5 H5 H H 0 5.080 -1.877 1.160 +G9Q H6 H6 H H 0 -3.822 1.527 -0.850 +G9Q H7 H7 H H 0 -5.065 0.607 -0.423 +G9Q H8 H8 H H 0 -3.993 -1.282 -1.232 +G9Q H9 H9 H H 0 -4.124 -0.205 -2.401 +G9Q H10 H10 H H 0 7.495 1.868 -0.164 +G9Q H11 H11 H H 0 5.194 1.949 -0.106 +G9Q H13 H13 H H 0 -3.565 -0.101 2.680 +G9Q H14 H14 H H 0 -4.139 2.185 2.479 +G9Q H15 H15 H H 0 -5.130 1.365 3.406 +G9Q H16 H16 H H 0 -5.556 1.739 1.924 +G9Q H17 H17 H H 0 -5.977 -0.731 1.389 +G9Q H18 H18 H H 0 -5.499 -1.221 2.820 +G9Q H19 H19 H H 0 -4.783 -1.767 1.515 +G9Q H20 H20 H H 0 -0.817 0.428 -3.126 +G9Q H21 H21 H H 0 -1.939 1.426 -2.637 +G9Q H22 H22 H H 0 -2.281 0.310 -3.707 +G9Q H23 H23 H H 0 -2.343 -2.163 -2.967 +G9Q H24 H24 H H 0 -1.954 -2.525 -1.476 +G9Q H25 H25 H H 0 -0.857 -1.966 -2.466 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +G9Q C4 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(N[6]C[6]C){1|C<3>,3|C<4>,4|H<1>} +G9Q C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +G9Q C5 C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(C[6]C[6]CC){1|C<2>,1|C<3>,2|C<4>,3|H<1>} +G9Q C6 C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,3|C<4>} +G9Q C11 C(C[6a]C[6a]2)(CC[6a]) +G9Q C7 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<3>} +G9Q C8 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC){1|C<3>,1|C<4>,1|H<1>} +G9Q C9 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<3>,3|C<4>} +G9Q C10 C(C[6a]C[6a]2)(CC[6a]) +G9Q C12 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +G9Q C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +G9Q N1 N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCCH){1|C<4>,2|C<3>,3|H<1>} +G9Q C3 C[6](N[6]C[6,6a]C)(C[6]C[6]HH)(H)2{2|C<3>,2|C<4>} +G9Q C1 C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CH3)2{1|N<3>,2|C<3>,3|H<1>} +G9Q C2 C[6](C[6]C[6,6a]CC)(C[6]N[6]HH)(H)2{1|C<4>,2|C<3>} +G9Q C15 C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>} +G9Q C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +G9Q C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +G9Q C18 C(C[6a]C[6a]2)(O)2 +G9Q O1 O(CC[6a]O) +G9Q O2 O(CC[6a]O) +G9Q C19 C(N[6]C[6,6a]C[6])(CH3)2(H) +G9Q C20 C(CN[6]CH)(H)3 +G9Q C21 C(CN[6]CH)(H)3 +G9Q C22 C(C[6]C[6,6a]C[6]C)(H)3 +G9Q C23 C(C[6]C[6,6a]C[6]C)(H)3 +G9Q H1 H(C[6a]C[6a]2) +G9Q H2 H(C[6a]C[6,6a]C[6a]) +G9Q H3 H(C[6a]C[6a]2) +G9Q H4 H(C[6a]C[6,6a]C[6a]) +G9Q H5 H(C[6a]C[6a]2) +G9Q H6 H(C[6]C[6]N[6]H) +G9Q H7 H(C[6]C[6]N[6]H) +G9Q H8 H(C[6]C[6]2H) +G9Q H9 H(C[6]C[6]2H) +G9Q H10 H(C[6a]C[6a]2) +G9Q H11 H(C[6a]C[6a]2) +G9Q H13 H(CN[6]CC) +G9Q H14 H(CCHH) +G9Q H15 H(CCHH) +G9Q H16 H(CCHH) +G9Q H17 H(CCHH) +G9Q H18 H(CCHH) +G9Q H19 H(CCHH) +G9Q H20 H(CC[6]HH) +G9Q H21 H(CC[6]HH) +G9Q H22 H(CC[6]HH) +G9Q H23 H(CC[6]HH) +G9Q H24 H(CC[6]HH) +G9Q H25 H(CC[6]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -G9Q C18 O1 DOUBLE n 1.244 0.0200 1.244 0.0200 -G9Q C18 O2 SINGLE n 1.244 0.0200 1.244 0.0200 -G9Q C15 C18 SINGLE n 1.498 0.0200 1.498 0.0200 -G9Q C14 C15 DOUBLE y 1.391 0.0100 1.391 0.0100 -G9Q C15 C16 SINGLE y 1.391 0.0100 1.391 0.0100 -G9Q C14 C13 SINGLE y 1.381 0.0100 1.381 0.0100 -G9Q C16 C17 DOUBLE y 1.383 0.0120 1.383 0.0120 -G9Q C12 C13 DOUBLE y 1.396 0.0100 1.396 0.0100 -G9Q C12 C17 SINGLE y 1.396 0.0100 1.396 0.0100 -G9Q C11 C12 SINGLE n 1.437 0.0100 1.437 0.0100 -G9Q C11 C10 TRIPLE n 1.196 0.0181 1.196 0.0181 -G9Q C8 C10 SINGLE n 1.437 0.0100 1.437 0.0100 -G9Q C7 C8 SINGLE y 1.395 0.0100 1.395 0.0100 -G9Q C8 C9 DOUBLE y 1.391 0.0100 1.391 0.0100 -G9Q C6 C7 DOUBLE y 1.376 0.0100 1.376 0.0100 -G9Q C5 C9 SINGLE y 1.395 0.0144 1.395 0.0144 -G9Q C4 C6 SINGLE y 1.404 0.0100 1.404 0.0100 -G9Q C1 C22 SINGLE n 1.535 0.0100 1.535 0.0100 -G9Q C4 C5 DOUBLE y 1.401 0.0100 1.401 0.0100 -G9Q C5 C1 SINGLE n 1.533 0.0100 1.533 0.0100 -G9Q C4 N1 SINGLE n 1.375 0.0100 1.375 0.0100 -G9Q C1 C23 SINGLE n 1.535 0.0100 1.535 0.0100 -G9Q C1 C2 SINGLE n 1.537 0.0100 1.537 0.0100 -G9Q C19 C21 SINGLE n 1.512 0.0172 1.512 0.0172 -G9Q N1 C19 SINGLE n 1.489 0.0112 1.489 0.0112 -G9Q N1 C3 SINGLE n 1.464 0.0109 1.464 0.0109 -G9Q C19 C20 SINGLE n 1.512 0.0172 1.512 0.0172 -G9Q C3 C2 SINGLE n 1.499 0.0200 1.499 0.0200 -G9Q C14 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -G9Q C6 H2 SINGLE n 1.082 0.0130 0.942 0.0164 -G9Q C7 H3 SINGLE n 1.082 0.0130 0.949 0.0200 -G9Q C9 H4 SINGLE n 1.082 0.0130 0.963 0.0200 -G9Q C13 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -G9Q C3 H6 SINGLE n 1.089 0.0100 0.981 0.0161 -G9Q C3 H7 SINGLE n 1.089 0.0100 0.981 0.0161 -G9Q C2 H8 SINGLE n 1.089 0.0100 0.981 0.0170 -G9Q C2 H9 SINGLE n 1.089 0.0100 0.981 0.0170 -G9Q C16 H10 SINGLE n 1.082 0.0130 0.941 0.0168 -G9Q C17 H11 SINGLE n 1.082 0.0130 0.941 0.0168 -G9Q C19 H13 SINGLE n 1.089 0.0100 0.993 0.0125 -G9Q C20 H14 SINGLE n 1.089 0.0100 0.973 0.0146 -G9Q C20 H15 SINGLE n 1.089 0.0100 0.973 0.0146 -G9Q C20 H16 SINGLE n 1.089 0.0100 0.973 0.0146 -G9Q C21 H17 SINGLE n 1.089 0.0100 0.973 0.0146 -G9Q C21 H18 SINGLE n 1.089 0.0100 0.973 0.0146 -G9Q C21 H19 SINGLE n 1.089 0.0100 0.973 0.0146 -G9Q C22 H20 SINGLE n 1.089 0.0100 0.971 0.0163 -G9Q C22 H21 SINGLE n 1.089 0.0100 0.971 0.0163 -G9Q C22 H22 SINGLE n 1.089 0.0100 0.971 0.0163 -G9Q C23 H23 SINGLE n 1.089 0.0100 0.971 0.0163 -G9Q C23 H24 SINGLE n 1.089 0.0100 0.971 0.0163 -G9Q C23 H25 SINGLE n 1.089 0.0100 0.971 0.0163 +G9Q C18 O1 DOUBLE n 1.255 0.0175 1.255 0.0175 +G9Q C18 O2 SINGLE n 1.255 0.0175 1.255 0.0175 +G9Q C15 C18 SINGLE n 1.507 0.0165 1.507 0.0165 +G9Q C14 C15 DOUBLE y 1.392 0.0100 1.392 0.0100 +G9Q C15 C16 SINGLE y 1.392 0.0100 1.392 0.0100 +G9Q C14 C13 SINGLE y 1.381 0.0100 1.381 0.0100 +G9Q C16 C17 DOUBLE y 1.378 0.0100 1.378 0.0100 +G9Q C12 C13 DOUBLE y 1.393 0.0121 1.393 0.0121 +G9Q C12 C17 SINGLE y 1.393 0.0121 1.393 0.0121 +G9Q C11 C12 SINGLE n 1.436 0.0111 1.436 0.0111 +G9Q C11 C10 TRIPLE n 1.196 0.0158 1.196 0.0158 +G9Q C8 C10 SINGLE n 1.432 0.0100 1.432 0.0100 +G9Q C7 C8 SINGLE y 1.398 0.0100 1.398 0.0100 +G9Q C8 C9 DOUBLE y 1.393 0.0100 1.393 0.0100 +G9Q C6 C7 DOUBLE y 1.378 0.0100 1.378 0.0100 +G9Q C5 C9 SINGLE y 1.395 0.0127 1.395 0.0127 +G9Q C4 C6 SINGLE y 1.407 0.0100 1.407 0.0100 +G9Q C1 C22 SINGLE n 1.531 0.0130 1.531 0.0130 +G9Q C4 C5 DOUBLE y 1.402 0.0111 1.402 0.0111 +G9Q C5 C1 SINGLE n 1.521 0.0100 1.521 0.0100 +G9Q C4 N1 SINGLE n 1.376 0.0100 1.376 0.0100 +G9Q C1 C23 SINGLE n 1.531 0.0130 1.531 0.0130 +G9Q C1 C2 SINGLE n 1.533 0.0100 1.533 0.0100 +G9Q C19 C21 SINGLE n 1.515 0.0200 1.515 0.0200 +G9Q N1 C19 SINGLE n 1.470 0.0100 1.470 0.0100 +G9Q N1 C3 SINGLE n 1.461 0.0100 1.461 0.0100 +G9Q C19 C20 SINGLE n 1.515 0.0200 1.515 0.0200 +G9Q C3 C2 SINGLE n 1.510 0.0166 1.510 0.0166 +G9Q C14 H1 SINGLE n 1.085 0.0150 0.942 0.0169 +G9Q C6 H2 SINGLE n 1.085 0.0150 0.972 0.0200 +G9Q C7 H3 SINGLE n 1.085 0.0150 0.944 0.0175 +G9Q C9 H4 SINGLE n 1.085 0.0150 0.954 0.0200 +G9Q C13 H5 SINGLE n 1.085 0.0150 0.943 0.0163 +G9Q C3 H6 SINGLE n 1.092 0.0100 0.990 0.0100 +G9Q C3 H7 SINGLE n 1.092 0.0100 0.990 0.0100 +G9Q C2 H8 SINGLE n 1.092 0.0100 0.990 0.0100 +G9Q C2 H9 SINGLE n 1.092 0.0100 0.990 0.0100 +G9Q C16 H10 SINGLE n 1.085 0.0150 0.942 0.0169 +G9Q C17 H11 SINGLE n 1.085 0.0150 0.943 0.0163 +G9Q C19 H13 SINGLE n 1.092 0.0100 0.974 0.0136 +G9Q C20 H14 SINGLE n 1.092 0.0100 0.972 0.0148 +G9Q C20 H15 SINGLE n 1.092 0.0100 0.972 0.0148 +G9Q C20 H16 SINGLE n 1.092 0.0100 0.972 0.0148 +G9Q C21 H17 SINGLE n 1.092 0.0100 0.972 0.0148 +G9Q C21 H18 SINGLE n 1.092 0.0100 0.972 0.0148 +G9Q C21 H19 SINGLE n 1.092 0.0100 0.972 0.0148 +G9Q C22 H20 SINGLE n 1.092 0.0100 0.970 0.0184 +G9Q C22 H21 SINGLE n 1.092 0.0100 0.970 0.0184 +G9Q C22 H22 SINGLE n 1.092 0.0100 0.970 0.0184 +G9Q C23 H23 SINGLE n 1.092 0.0100 0.970 0.0184 +G9Q C23 H24 SINGLE n 1.092 0.0100 0.970 0.0184 +G9Q C23 H25 SINGLE n 1.092 0.0100 0.970 0.0184 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -140,98 +196,99 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -G9Q C6 C4 C5 120.013 1.50 -G9Q C6 C4 N1 120.860 1.50 -G9Q C5 C4 N1 119.127 1.50 -G9Q C15 C14 C13 120.484 1.50 -G9Q C15 C14 H1 119.831 1.50 -G9Q C13 C14 H1 119.685 1.50 -G9Q C9 C5 C4 118.933 1.50 -G9Q C9 C5 C1 120.066 1.50 -G9Q C4 C5 C1 121.002 1.74 -G9Q C7 C6 C4 120.004 1.50 -G9Q C7 C6 H2 119.784 1.50 -G9Q C4 C6 H2 120.212 1.50 -G9Q C12 C11 C10 177.489 1.61 -G9Q C8 C7 C6 120.030 1.50 -G9Q C8 C7 H3 120.255 1.50 -G9Q C6 C7 H3 119.715 1.50 -G9Q C10 C8 C7 120.330 1.50 -G9Q C10 C8 C9 120.329 1.50 -G9Q C7 C8 C9 119.341 1.50 -G9Q C8 C9 C5 121.680 1.50 -G9Q C8 C9 H4 119.080 1.50 -G9Q C5 C9 H4 119.240 1.50 -G9Q C11 C10 C8 180.000 3.00 -G9Q C13 C12 C17 118.494 1.50 -G9Q C13 C12 C11 120.753 1.50 -G9Q C17 C12 C11 120.753 1.50 -G9Q C14 C13 C12 120.715 1.50 -G9Q C14 C13 H5 119.591 1.50 -G9Q C12 C13 H5 119.694 1.50 -G9Q C4 N1 C19 121.014 1.56 -G9Q C4 N1 C3 120.920 1.85 -G9Q C19 N1 C3 118.065 1.78 -G9Q N1 C3 C2 110.569 1.50 -G9Q N1 C3 H6 108.771 1.50 -G9Q N1 C3 H7 108.771 1.50 -G9Q C2 C3 H6 109.565 1.50 -G9Q C2 C3 H7 109.565 1.50 -G9Q H6 C3 H7 108.248 1.50 -G9Q C22 C1 C5 110.419 1.79 -G9Q C22 C1 C23 108.970 1.50 -G9Q C22 C1 C2 108.768 1.68 -G9Q C5 C1 C23 110.419 1.79 -G9Q C5 C1 C2 110.242 1.50 -G9Q C23 C1 C2 108.768 1.68 -G9Q C1 C2 C3 113.111 2.97 -G9Q C1 C2 H8 108.846 1.50 -G9Q C1 C2 H9 108.846 1.50 -G9Q C3 C2 H8 109.491 1.50 -G9Q C3 C2 H9 109.491 1.50 -G9Q H8 C2 H9 108.019 1.50 -G9Q C18 C15 C14 120.446 1.50 -G9Q C18 C15 C16 120.446 1.50 -G9Q C14 C15 C16 119.107 1.50 -G9Q C15 C16 C17 120.484 1.50 -G9Q C15 C16 H10 119.831 1.50 -G9Q C17 C16 H10 119.685 1.50 -G9Q C16 C17 C12 120.715 1.50 -G9Q C16 C17 H11 119.591 1.50 -G9Q C12 C17 H11 119.694 1.50 -G9Q O1 C18 O2 124.418 1.50 -G9Q O1 C18 C15 117.791 1.50 -G9Q O2 C18 C15 117.791 1.50 -G9Q C21 C19 N1 110.934 1.50 -G9Q C21 C19 C20 112.644 1.50 -G9Q C21 C19 H13 107.166 1.50 -G9Q N1 C19 C20 110.934 1.50 -G9Q N1 C19 H13 109.204 1.50 -G9Q C20 C19 H13 107.166 1.50 -G9Q C19 C20 H14 109.618 1.50 -G9Q C19 C20 H15 109.618 1.50 -G9Q C19 C20 H16 109.618 1.50 -G9Q H14 C20 H15 109.406 1.50 -G9Q H14 C20 H16 109.406 1.50 -G9Q H15 C20 H16 109.406 1.50 -G9Q C19 C21 H17 109.618 1.50 -G9Q C19 C21 H18 109.618 1.50 -G9Q C19 C21 H19 109.618 1.50 -G9Q H17 C21 H18 109.406 1.50 -G9Q H17 C21 H19 109.406 1.50 -G9Q H18 C21 H19 109.406 1.50 -G9Q C1 C22 H20 109.713 1.50 -G9Q C1 C22 H21 109.713 1.50 -G9Q C1 C22 H22 109.713 1.50 -G9Q H20 C22 H21 109.285 1.50 -G9Q H20 C22 H22 109.285 1.50 -G9Q H21 C22 H22 109.285 1.50 -G9Q C1 C23 H23 109.713 1.50 -G9Q C1 C23 H24 109.713 1.50 -G9Q C1 C23 H25 109.713 1.50 -G9Q H23 C23 H24 109.285 1.50 -G9Q H23 C23 H25 109.285 1.50 -G9Q H24 C23 H25 109.285 1.50 +G9Q C6 C4 C5 117.945 1.50 +G9Q C6 C4 N1 121.499 1.50 +G9Q C5 C4 N1 120.556 1.52 +G9Q C15 C14 C13 120.373 1.50 +G9Q C15 C14 H1 119.907 1.50 +G9Q C13 C14 H1 119.720 1.50 +G9Q C9 C5 C4 119.317 1.50 +G9Q C9 C5 C1 120.951 3.00 +G9Q C4 C5 C1 119.731 1.50 +G9Q C7 C6 C4 121.247 1.50 +G9Q C7 C6 H2 119.118 1.50 +G9Q C4 C6 H2 119.635 1.50 +G9Q C12 C11 C10 180.000 3.00 +G9Q C8 C7 C6 121.235 1.50 +G9Q C8 C7 H3 119.701 1.50 +G9Q C6 C7 H3 119.063 1.50 +G9Q C10 C8 C7 119.967 1.50 +G9Q C10 C8 C9 121.051 1.50 +G9Q C7 C8 C9 118.982 1.50 +G9Q C8 C9 C5 121.274 1.60 +G9Q C8 C9 H4 119.066 1.50 +G9Q C5 C9 H4 119.660 1.50 +G9Q C11 C10 C8 180.000 3.00 +G9Q C13 C12 C17 118.593 1.50 +G9Q C13 C12 C11 120.701 1.50 +G9Q C17 C12 C11 120.701 1.50 +G9Q C14 C13 C12 120.674 1.50 +G9Q C14 C13 H5 119.618 1.50 +G9Q C12 C13 H5 119.707 1.50 +G9Q C4 N1 C19 121.150 1.50 +G9Q C4 N1 C3 121.825 1.50 +G9Q C19 N1 C3 117.025 3.00 +G9Q N1 C3 C2 111.974 1.50 +G9Q N1 C3 H6 108.925 1.50 +G9Q N1 C3 H7 108.925 1.50 +G9Q C2 C3 H6 108.922 1.50 +G9Q C2 C3 H7 108.922 1.50 +G9Q H6 C3 H7 108.091 1.50 +G9Q C22 C1 C5 110.941 3.00 +G9Q C22 C1 C23 108.704 1.50 +G9Q C22 C1 C2 109.288 1.50 +G9Q C5 C1 C23 110.941 3.00 +G9Q C5 C1 C2 107.519 2.24 +G9Q C23 C1 C2 109.288 1.50 +G9Q C1 C2 C3 112.301 1.50 +G9Q C1 C2 H8 109.148 1.50 +G9Q C1 C2 H9 109.148 1.50 +G9Q C3 C2 H8 109.106 1.50 +G9Q C3 C2 H9 109.106 1.50 +G9Q H8 C2 H9 107.897 1.50 +G9Q C18 C15 C14 120.341 1.50 +G9Q C18 C15 C16 120.341 1.50 +G9Q C14 C15 C16 119.318 1.50 +G9Q C15 C16 C17 120.373 1.50 +G9Q C15 C16 H10 119.907 1.50 +G9Q C17 C16 H10 119.720 1.50 +G9Q C16 C17 C12 120.674 1.50 +G9Q C16 C17 H11 119.618 1.50 +G9Q C12 C17 H11 119.707 1.50 +G9Q O1 C18 O2 124.364 2.43 +G9Q O1 C18 C15 117.818 1.93 +G9Q O2 C18 C15 117.818 1.93 +G9Q C21 C19 N1 111.751 1.50 +G9Q C21 C19 C20 112.525 1.50 +G9Q C21 C19 H13 107.089 1.50 +G9Q N1 C19 C20 111.751 1.50 +G9Q N1 C19 H13 106.654 1.50 +G9Q C20 C19 H13 107.089 1.50 +G9Q C19 C20 H14 109.576 1.50 +G9Q C19 C20 H15 109.576 1.50 +G9Q C19 C20 H16 109.576 1.50 +G9Q H14 C20 H15 109.419 1.50 +G9Q H14 C20 H16 109.419 1.50 +G9Q H15 C20 H16 109.419 1.50 +G9Q C19 C21 H17 109.576 1.50 +G9Q C19 C21 H18 109.576 1.50 +G9Q C19 C21 H19 109.576 1.50 +G9Q H17 C21 H18 109.419 1.50 +G9Q H17 C21 H19 109.419 1.50 +G9Q H18 C21 H19 109.419 1.50 +G9Q C1 C22 H20 109.784 1.50 +G9Q C1 C22 H21 109.784 1.50 +G9Q C1 C22 H22 109.784 1.50 +G9Q H20 C22 H21 109.300 1.50 +G9Q H20 C22 H22 109.300 1.50 +G9Q H21 C22 H22 109.300 1.50 +G9Q C1 C23 H23 109.784 1.50 +G9Q C1 C23 H24 109.784 1.50 +G9Q C1 C23 H25 109.784 1.50 +G9Q H23 C23 H24 109.300 1.50 +G9Q H23 C23 H25 109.300 1.50 +G9Q H24 C23 H25 109.300 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -242,32 +299,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -G9Q sp2_sp2_8 C6 C4 N1 C19 0.000 5.0 2 -G9Q const_21 C6 C4 C5 C9 0.000 10.0 2 -G9Q const_25 C5 C4 C6 C7 0.000 10.0 2 -G9Q sp2_sp3_10 C19 N1 C3 C2 180.000 10.0 6 -G9Q sp2_sp3_14 C4 N1 C19 C21 -90.000 10.0 6 -G9Q sp3_sp3_10 C1 C2 C3 N1 -60.000 10.0 3 -G9Q sp3_sp3_4 C22 C1 C2 C3 -60.000 10.0 3 -G9Q sp3_sp3_25 C23 C1 C22 H20 -60.000 10.0 3 -G9Q sp3_sp3_34 C22 C1 C23 H23 -60.000 10.0 3 -G9Q const_sp2_sp2_7 C18 C15 C16 C17 180.000 5.0 2 -G9Q sp2_sp2_1 C14 C15 C18 O1 180.000 5.0 2 -G9Q const_sp2_sp2_9 C15 C16 C17 C12 0.000 5.0 2 -G9Q const_45 C12 C13 C14 C15 0.000 10.0 2 -G9Q const_sp2_sp2_2 C13 C14 C15 C18 180.000 5.0 2 -G9Q sp3_sp3_46 C21 C19 C20 H14 180.000 10.0 3 -G9Q sp3_sp3_40 C20 C19 C21 H17 60.000 10.0 3 -G9Q sp2_sp3_6 C9 C5 C1 C22 60.000 10.0 6 -G9Q const_41 C4 C5 C9 C8 0.000 10.0 2 -G9Q const_29 C4 C6 C7 C8 0.000 10.0 2 -G9Q other_tor_3 C8 C10 C11 C12 180.000 10.0 1 -G9Q other_tor_1 C10 C11 C12 C13 90.000 10.0 1 -G9Q const_34 C6 C7 C8 C10 180.000 10.0 2 -G9Q const_39 C10 C8 C9 C5 180.000 10.0 2 -G9Q other_tor_4 C11 C10 C8 C7 90.000 10.0 1 -G9Q const_19 C11 C12 C13 C14 180.000 10.0 2 -G9Q const_15 C11 C12 C17 C16 180.000 10.0 2 +G9Q sp2_sp2_1 C6 C4 N1 C19 0.000 5.0 1 +G9Q const_0 C6 C4 C5 C9 0.000 0.0 1 +G9Q const_1 C5 C4 C6 C7 0.000 0.0 1 +G9Q sp2_sp3_1 C19 N1 C3 C2 180.000 20.0 6 +G9Q sp2_sp3_2 C4 N1 C19 C21 -90.000 20.0 6 +G9Q sp3_sp3_1 C1 C2 C3 N1 -60.000 10.0 3 +G9Q sp3_sp3_2 C22 C1 C2 C3 -60.000 10.0 3 +G9Q sp3_sp3_3 C23 C1 C22 H20 -60.000 10.0 3 +G9Q sp3_sp3_4 C22 C1 C23 H23 -60.000 10.0 3 +G9Q const_2 C18 C15 C16 C17 180.000 0.0 1 +G9Q sp2_sp2_2 C14 C15 C18 O1 180.000 5.0 2 +G9Q const_3 C15 C16 C17 C12 0.000 0.0 1 +G9Q const_4 C12 C13 C14 C15 0.000 0.0 1 +G9Q const_5 C13 C14 C15 C18 180.000 0.0 1 +G9Q sp3_sp3_5 C21 C19 C20 H14 180.000 10.0 3 +G9Q sp3_sp3_6 C20 C19 C21 H17 60.000 10.0 3 +G9Q sp2_sp3_3 C9 C5 C1 C22 60.000 20.0 6 +G9Q const_6 C4 C5 C9 C8 0.000 0.0 1 +G9Q const_7 C4 C6 C7 C8 0.000 0.0 1 +G9Q const_8 C6 C7 C8 C10 180.000 0.0 1 +G9Q const_9 C10 C8 C9 C5 180.000 0.0 1 +G9Q const_10 C11 C12 C13 C14 180.000 0.0 1 +G9Q const_11 C11 C12 C17 C16 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -276,63 +331,90 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -G9Q chir_1 C1 C5 C2 C22 both -G9Q chir_2 C19 N1 C21 C20 both +G9Q chir_1 C1 C5 C2 C22 both +G9Q chir_2 C19 N1 C21 C20 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -G9Q plan-1 C1 0.020 -G9Q plan-1 C10 0.020 -G9Q plan-1 C4 0.020 -G9Q plan-1 C5 0.020 -G9Q plan-1 C6 0.020 -G9Q plan-1 C7 0.020 -G9Q plan-1 C8 0.020 -G9Q plan-1 C9 0.020 -G9Q plan-1 H2 0.020 -G9Q plan-1 H3 0.020 -G9Q plan-1 H4 0.020 -G9Q plan-1 N1 0.020 -G9Q plan-2 C11 0.020 -G9Q plan-2 C12 0.020 -G9Q plan-2 C13 0.020 -G9Q plan-2 C14 0.020 -G9Q plan-2 C15 0.020 -G9Q plan-2 C16 0.020 -G9Q plan-2 C17 0.020 -G9Q plan-2 C18 0.020 -G9Q plan-2 H1 0.020 -G9Q plan-2 H10 0.020 -G9Q plan-2 H11 0.020 -G9Q plan-2 H5 0.020 -G9Q plan-3 C19 0.020 -G9Q plan-3 C3 0.020 -G9Q plan-3 C4 0.020 -G9Q plan-3 N1 0.020 -G9Q plan-4 C15 0.020 -G9Q plan-4 C18 0.020 -G9Q plan-4 O1 0.020 -G9Q plan-4 O2 0.020 +G9Q plan-1 C1 0.020 +G9Q plan-1 C10 0.020 +G9Q plan-1 C4 0.020 +G9Q plan-1 C5 0.020 +G9Q plan-1 C6 0.020 +G9Q plan-1 C7 0.020 +G9Q plan-1 C8 0.020 +G9Q plan-1 C9 0.020 +G9Q plan-1 H2 0.020 +G9Q plan-1 H3 0.020 +G9Q plan-1 H4 0.020 +G9Q plan-1 N1 0.020 +G9Q plan-2 C11 0.020 +G9Q plan-2 C12 0.020 +G9Q plan-2 C13 0.020 +G9Q plan-2 C14 0.020 +G9Q plan-2 C15 0.020 +G9Q plan-2 C16 0.020 +G9Q plan-2 C17 0.020 +G9Q plan-2 C18 0.020 +G9Q plan-2 H1 0.020 +G9Q plan-2 H10 0.020 +G9Q plan-2 H11 0.020 +G9Q plan-2 H5 0.020 +G9Q plan-3 C19 0.020 +G9Q plan-3 C3 0.020 +G9Q plan-3 C4 0.020 +G9Q plan-3 N1 0.020 +G9Q plan-4 C15 0.020 +G9Q plan-4 C18 0.020 +G9Q plan-4 O1 0.020 +G9Q plan-4 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +G9Q ring-1 C4 NO +G9Q ring-1 C5 NO +G9Q ring-1 N1 NO +G9Q ring-1 C3 NO +G9Q ring-1 C1 NO +G9Q ring-1 C2 NO +G9Q ring-2 C4 YES +G9Q ring-2 C5 YES +G9Q ring-2 C6 YES +G9Q ring-2 C7 YES +G9Q ring-2 C8 YES +G9Q ring-2 C9 YES +G9Q ring-3 C14 YES +G9Q ring-3 C12 YES +G9Q ring-3 C13 YES +G9Q ring-3 C15 YES +G9Q ring-3 C16 YES +G9Q ring-3 C17 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -G9Q InChI InChI 1.03 InChI=1S/C23H25NO2/c1-16(2)24-14-13-23(3,4)20-15-18(9-12-21(20)24)6-5-17-7-10-19(11-8-17)22(25)26/h7-12,15-16H,13-14H2,1-4H3,(H,25,26) -G9Q InChIKey InChI 1.03 OCMSZODRCJAGHL-UHFFFAOYSA-N -G9Q SMILES_CANONICAL CACTVS 3.385 CC(C)N1CCC(C)(C)c2cc(ccc12)C#Cc3ccc(cc3)C(O)=O -G9Q SMILES CACTVS 3.385 CC(C)N1CCC(C)(C)c2cc(ccc12)C#Cc3ccc(cc3)C(O)=O -G9Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC(C)N1CCC(c2c1ccc(c2)C#Cc3ccc(cc3)C(=O)O)(C)C -G9Q SMILES "OpenEye OEToolkits" 2.0.6 CC(C)N1CCC(c2c1ccc(c2)C#Cc3ccc(cc3)C(=O)O)(C)C +G9Q InChI InChI 1.03 "InChI=1S/C23H25NO2/c1-16(2)24-14-13-23(3,4)20-15-18(9-12-21(20)24)6-5-17-7-10-19(11-8-17)22(25)26/h7-12,15-16H,13-14H2,1-4H3,(H,25,26)" +G9Q InChIKey InChI 1.03 OCMSZODRCJAGHL-UHFFFAOYSA-N +G9Q SMILES_CANONICAL CACTVS 3.385 "CC(C)N1CCC(C)(C)c2cc(ccc12)C#Cc3ccc(cc3)C(O)=O" +G9Q SMILES CACTVS 3.385 "CC(C)N1CCC(C)(C)c2cc(ccc12)C#Cc3ccc(cc3)C(O)=O" +G9Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)N1CCC(c2c1ccc(c2)C#Cc3ccc(cc3)C(=O)O)(C)C" +G9Q SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)N1CCC(c2c1ccc(c2)C#Cc3ccc(cc3)C(=O)O)(C)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -G9Q acedrg 243 "dictionary generator" -G9Q acedrg_database 11 "data source" -G9Q rdkit 2017.03.2 "Chemoinformatics tool" -G9Q refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +G9Q acedrg 326 "dictionary generator" +G9Q acedrg_database 12 "data source" +G9Q rdkit 2023.03.3 "Chemoinformatics tool" +G9Q servalcat 0.4.120 'optimization tool' diff --git a/g/GAS.cif b/g/GAS.cif index dc3552fd9..607ac14cf 100644 --- a/g/GAS.cif +++ b/g/GAS.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,127 +7,182 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -GAS GAS "N-(P-CYANOPHENYL)-N'-DIPHENYLMETHYL-GUANIDINE-ACETIC ACID" NON-POLYMER 48 29 . -# +GAS GAS "N-(P-CYANOPHENYL)-N'-DIPHENYLMETHYL-GUANIDINE-ACETIC ACID" NON-POLYMER 48 29 . + data_comp_GAS -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -GAS C1 C CR16 0 0.978 33.244 56.284 -GAS C2 C CR16 0 2.294 33.662 56.129 -GAS C3 C CR16 0 2.637 34.977 56.374 -GAS C4 C CR16 0 1.668 35.873 56.772 -GAS C5 C CR16 0 0.352 35.454 56.928 -GAS C6 C CR6 0 -0.009 34.134 56.688 -GAS C7 C CH1 0 -1.453 33.686 56.854 -GAS N7 N NH1 0 -2.295 34.402 55.885 -GAS C1A C CR6 0 -1.914 33.800 58.302 -GAS C2A C CR16 0 -2.700 34.856 58.750 -GAS C3A C CR16 0 -3.098 34.933 60.079 -GAS C4A C CR16 0 -2.712 33.959 60.977 -GAS C5A C CR16 0 -1.930 32.908 60.550 -GAS C6A C CR16 0 -1.532 32.831 59.221 -GAS C8 C C 0 -3.069 33.837 54.913 -GAS N8 N N 0 -3.726 32.691 54.963 -GAS C9 C CH2 0 -4.116 31.902 56.136 -GAS C10 C C 0 -3.361 30.610 56.219 -GAS O1 O O 0 -3.453 29.833 55.251 -GAS O2 O OC -1 -2.700 30.403 57.253 -GAS N11 N NH1 0 -3.074 34.522 53.732 -GAS C1B C CR6 0 -1.980 35.167 53.095 -GAS C2B C CR16 0 -0.712 34.582 53.069 -GAS C3B C CR16 0 0.341 35.228 52.452 -GAS C4B C CR6 0 0.145 36.471 51.852 -GAS C7B C CSP 0 1.243 37.144 51.206 -GAS N7B N NSP 0 2.152 37.681 50.751 -GAS C5B C CR16 0 -1.120 37.059 51.878 -GAS C6B C CR16 0 -2.172 36.413 52.496 -GAS H1 H H 0 0.753 32.343 56.114 -GAS H2 H H 0 2.955 33.045 55.856 -GAS H3 H H 0 3.531 35.261 56.269 -GAS H4 H H 0 1.898 36.773 56.941 -GAS H5 H H 0 -0.305 36.074 57.200 -GAS H7 H H 0 -1.489 32.734 56.613 -GAS HN7 H H 0 -2.310 35.272 55.934 -GAS H2A H H 0 -2.970 35.529 58.148 -GAS H3A H H 0 -3.634 35.654 60.368 -GAS H4A H H 0 -2.984 34.011 61.880 -GAS H5A H H 0 -1.664 32.239 61.160 -GAS H6A H H 0 -0.996 32.108 58.937 -GAS H91 H H 0 -5.078 31.703 56.083 -GAS H92 H H 0 -3.962 32.422 56.953 -GAS HN1 H H 0 -3.849 34.569 53.328 -GAS H2B H H 0 -0.574 33.743 53.473 -GAS H3B H H 0 1.191 34.823 52.439 -GAS H5B H H 0 -1.262 37.897 51.475 -GAS H6B H H 0 -3.024 36.813 52.512 +GAS C1 C1 C CR16 0 -2.590 0.509 -2.714 +GAS C2 C2 C CR16 0 -3.603 0.613 -3.655 +GAS C3 C3 C CR16 0 -4.906 0.361 -3.298 +GAS C4 C4 C CR16 0 -5.200 0.003 -2.006 +GAS C5 C5 C CR16 0 -4.189 -0.103 -1.064 +GAS C6 C6 C CR6 0 -2.865 0.139 -1.404 +GAS C7 C7 C CH1 0 -1.786 0.018 -0.330 +GAS N7 N7 N NH1 0 -0.521 -0.630 -0.717 +GAS C1A C1A C CR6 0 -1.457 1.380 0.275 +GAS C2A C2A C CR16 0 -0.659 2.294 -0.399 +GAS C3A C3A C CR16 0 -0.360 3.527 0.157 +GAS C4A C4A C CR16 0 -0.851 3.863 1.396 +GAS C5A C5A C CR16 0 -1.641 2.972 2.080 +GAS C6A C6A C CR16 0 -1.942 1.737 1.526 +GAS C8 C8 C C 0 0.502 -1.139 0.029 +GAS N8 N8 N N20 0 0.429 -1.771 1.179 +GAS C9 C9 C CH2 0 -0.649 -2.402 1.936 +GAS C10 C10 C C 0 -1.128 -1.525 3.077 +GAS O1 O1 O O 0 -2.358 -1.307 3.151 +GAS O2 O2 O OC -1 -0.263 -1.090 3.870 +GAS N11 N11 N NH1 0 1.777 -0.820 -0.406 +GAS C1B C1B C CR6 0 3.115 -1.129 -0.005 +GAS C2B C2B C CR16 0 4.137 -0.345 -0.549 +GAS C3B C3B C CR16 0 5.453 -0.577 -0.219 +GAS C4B C4B C CR6 0 5.787 -1.618 0.639 +GAS C7B C7B C CSP 0 7.165 -1.867 0.976 +GAS N7B N7B N NSP 0 8.258 -2.064 1.245 +GAS C5B C5B C CR16 0 4.781 -2.417 1.168 +GAS C6B C6B C CR16 0 3.463 -2.183 0.843 +GAS H1 H1 H H 0 -1.698 0.683 -2.971 +GAS H2 H2 H H 0 -3.396 0.860 -4.542 +GAS H3 H3 H H 0 -5.595 0.434 -3.939 +GAS H4 H4 H H 0 -6.094 -0.171 -1.757 +GAS H5 H5 H H 0 -4.406 -0.350 -0.179 +GAS H7 H7 H H 0 -2.165 -0.539 0.394 +GAS HN7 HN7 H H 0 -0.403 -0.749 -1.577 +GAS H2A H2A H H 0 -0.316 2.074 -1.251 +GAS H3A H3A H H 0 0.183 4.138 -0.316 +GAS H4A H4A H H 0 -0.648 4.704 1.774 +GAS H5A H5A H H 0 -1.980 3.200 2.931 +GAS H6A H6A H H 0 -2.486 1.134 2.006 +GAS H91 H91 H H 0 -0.328 -3.249 2.305 +GAS H92 H92 H H 0 -1.396 -2.599 1.336 +GAS HN1 HN1 H H 0 1.757 -0.302 -1.108 +GAS H2B H2B H H 0 3.922 0.369 -1.125 +GAS H3B H3B H H 0 6.128 -0.028 -0.585 +GAS H5B H5B H H 0 4.996 -3.127 1.751 +GAS H6B H6B H H 0 2.793 -2.732 1.209 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GAS C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +GAS C2 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +GAS C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +GAS C4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +GAS C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +GAS C6 C[6a](C[6a]C[6a]H)2(CC[6a]HN){1|C<3>,2|H<1>} +GAS C7 C(C[6a]C[6a]2)2(NCH)(H) +GAS N7 N(CC[6a]2H)(CNN)(H) +GAS C1A C[6a](C[6a]C[6a]H)2(CC[6a]HN){1|C<3>,2|H<1>} +GAS C2A C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +GAS C3A C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +GAS C4A C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +GAS C5A C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +GAS C6A C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +GAS C8 C(NC[6a]H)(NCH)(NC) +GAS N8 N(CCHH)(CNN) +GAS C9 C(COO)(NC)(H)2 +GAS C10 C(CHHN)(O)2 +GAS O1 O(CCO) +GAS O2 O(CCO) +GAS N11 N(C[6a]C[6a]2)(CNN)(H) +GAS C1B C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +GAS C2B C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +GAS C3B C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +GAS C4B C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +GAS C7B C(C[6a]C[6a]2)(N) +GAS N7B N(CC[6a]) +GAS C5B C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +GAS C6B C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +GAS H1 H(C[6a]C[6a]2) +GAS H2 H(C[6a]C[6a]2) +GAS H3 H(C[6a]C[6a]2) +GAS H4 H(C[6a]C[6a]2) +GAS H5 H(C[6a]C[6a]2) +GAS H7 H(CC[6a]2N) +GAS HN7 H(NCC) +GAS H2A H(C[6a]C[6a]2) +GAS H3A H(C[6a]C[6a]2) +GAS H4A H(C[6a]C[6a]2) +GAS H5A H(C[6a]C[6a]2) +GAS H6A H(C[6a]C[6a]2) +GAS H91 H(CCHN) +GAS H92 H(CCHN) +GAS HN1 H(NC[6a]C) +GAS H2B H(C[6a]C[6a]2) +GAS H3B H(C[6a]C[6a]2) +GAS H5B H(C[6a]C[6a]2) +GAS H6B H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -GAS C1 C2 DOUBLE y 1.386 0.0100 1.386 0.0100 -GAS C1 C6 SINGLE y 1.385 0.0100 1.385 0.0100 -GAS C2 C3 SINGLE y 1.376 0.0124 1.376 0.0124 -GAS C3 C4 DOUBLE y 1.374 0.0127 1.374 0.0127 -GAS C4 C5 SINGLE y 1.386 0.0100 1.386 0.0100 -GAS C5 C6 DOUBLE y 1.385 0.0100 1.385 0.0100 -GAS C6 C7 SINGLE n 1.520 0.0100 1.520 0.0100 -GAS C7 N7 SINGLE n 1.466 0.0100 1.466 0.0100 -GAS C7 C1A SINGLE n 1.520 0.0100 1.520 0.0100 -GAS N7 C8 SINGLE n 1.341 0.0200 1.341 0.0200 -GAS C1A C2A DOUBLE y 1.385 0.0100 1.385 0.0100 -GAS C1A C6A SINGLE y 1.385 0.0100 1.385 0.0100 -GAS C2A C3A SINGLE y 1.386 0.0100 1.386 0.0100 -GAS C3A C4A DOUBLE y 1.376 0.0124 1.376 0.0124 -GAS C4A C5A SINGLE y 1.374 0.0127 1.374 0.0127 -GAS C5A C6A DOUBLE y 1.386 0.0100 1.386 0.0100 -GAS C8 N8 DOUBLE n 1.302 0.0200 1.302 0.0200 -GAS C8 N11 SINGLE n 1.353 0.0193 1.353 0.0193 -GAS N8 C9 SINGLE n 1.464 0.0100 1.464 0.0100 -GAS C9 C10 SINGLE n 1.496 0.0200 1.496 0.0200 -GAS C10 O1 DOUBLE n 1.244 0.0200 1.244 0.0200 -GAS C10 O2 SINGLE n 1.244 0.0200 1.244 0.0200 -GAS N11 C1B SINGLE n 1.418 0.0100 1.418 0.0100 -GAS C1B C2B DOUBLE y 1.392 0.0100 1.392 0.0100 -GAS C1B C6B SINGLE y 1.392 0.0100 1.392 0.0100 -GAS C2B C3B SINGLE y 1.377 0.0100 1.377 0.0100 -GAS C3B C4B DOUBLE y 1.392 0.0100 1.392 0.0100 -GAS C4B C7B SINGLE n 1.441 0.0112 1.441 0.0112 -GAS C4B C5B SINGLE y 1.392 0.0100 1.392 0.0100 -GAS C7B N7B TRIPLE n 1.149 0.0200 1.149 0.0200 -GAS C5B C6B DOUBLE y 1.377 0.0100 1.377 0.0100 -GAS C1 H1 SINGLE n 1.082 0.0130 0.944 0.0174 -GAS C2 H2 SINGLE n 1.082 0.0130 0.944 0.0175 -GAS C3 H3 SINGLE n 1.082 0.0130 0.944 0.0161 -GAS C4 H4 SINGLE n 1.082 0.0130 0.944 0.0175 -GAS C5 H5 SINGLE n 1.082 0.0130 0.944 0.0174 -GAS C7 H7 SINGLE n 1.089 0.0100 0.986 0.0177 -GAS N7 HN7 SINGLE n 1.016 0.0100 0.871 0.0200 -GAS C2A H2A SINGLE n 1.082 0.0130 0.944 0.0174 -GAS C3A H3A SINGLE n 1.082 0.0130 0.944 0.0175 -GAS C4A H4A SINGLE n 1.082 0.0130 0.944 0.0161 -GAS C5A H5A SINGLE n 1.082 0.0130 0.944 0.0175 -GAS C6A H6A SINGLE n 1.082 0.0130 0.944 0.0174 -GAS C9 H91 SINGLE n 1.089 0.0100 0.984 0.0168 -GAS C9 H92 SINGLE n 1.089 0.0100 0.984 0.0168 -GAS N11 HN1 SINGLE n 1.016 0.0100 0.874 0.0200 -GAS C2B H2B SINGLE n 1.082 0.0130 0.941 0.0138 -GAS C3B H3B SINGLE n 1.082 0.0130 0.941 0.0168 -GAS C5B H5B SINGLE n 1.082 0.0130 0.941 0.0168 -GAS C6B H6B SINGLE n 1.082 0.0130 0.941 0.0138 +GAS C1 C2 DOUBLE y 1.386 0.0131 1.386 0.0131 +GAS C1 C6 SINGLE y 1.386 0.0100 1.386 0.0100 +GAS C2 C3 SINGLE y 1.376 0.0151 1.376 0.0151 +GAS C3 C4 DOUBLE y 1.375 0.0155 1.375 0.0155 +GAS C4 C5 SINGLE y 1.386 0.0131 1.386 0.0131 +GAS C5 C6 DOUBLE y 1.386 0.0100 1.386 0.0100 +GAS C6 C7 SINGLE n 1.520 0.0100 1.520 0.0100 +GAS C7 N7 SINGLE n 1.465 0.0100 1.465 0.0100 +GAS C7 C1A SINGLE n 1.520 0.0100 1.520 0.0100 +GAS N7 C8 SINGLE n 1.331 0.0187 1.331 0.0187 +GAS C1A C2A DOUBLE y 1.386 0.0100 1.386 0.0100 +GAS C1A C6A SINGLE y 1.386 0.0100 1.386 0.0100 +GAS C2A C3A SINGLE y 1.386 0.0131 1.386 0.0131 +GAS C3A C4A DOUBLE y 1.376 0.0151 1.376 0.0151 +GAS C4A C5A SINGLE y 1.375 0.0155 1.375 0.0155 +GAS C5A C6A DOUBLE y 1.386 0.0131 1.386 0.0131 +GAS C8 N8 DOUBLE n 1.286 0.0200 1.286 0.0200 +GAS C8 N11 SINGLE n 1.355 0.0177 1.355 0.0177 +GAS N8 C9 SINGLE n 1.456 0.0126 1.456 0.0126 +GAS C9 C10 SINGLE n 1.516 0.0100 1.516 0.0100 +GAS C10 O1 DOUBLE n 1.251 0.0149 1.251 0.0149 +GAS C10 O2 SINGLE n 1.251 0.0149 1.251 0.0149 +GAS N11 C1B SINGLE n 1.421 0.0103 1.421 0.0103 +GAS C1B C2B DOUBLE y 1.393 0.0100 1.393 0.0100 +GAS C1B C6B SINGLE y 1.393 0.0100 1.393 0.0100 +GAS C2B C3B SINGLE y 1.377 0.0100 1.377 0.0100 +GAS C3B C4B DOUBLE y 1.392 0.0100 1.392 0.0100 +GAS C4B C7B SINGLE n 1.440 0.0107 1.440 0.0107 +GAS C4B C5B SINGLE y 1.392 0.0100 1.392 0.0100 +GAS C7B N7B TRIPLE n 1.143 0.0104 1.143 0.0104 +GAS C5B C6B DOUBLE y 1.377 0.0100 1.377 0.0100 +GAS C1 H1 SINGLE n 1.085 0.0150 0.944 0.0143 +GAS C2 H2 SINGLE n 1.085 0.0150 0.944 0.0180 +GAS C3 H3 SINGLE n 1.085 0.0150 0.944 0.0170 +GAS C4 H4 SINGLE n 1.085 0.0150 0.944 0.0180 +GAS C5 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +GAS C7 H7 SINGLE n 1.092 0.0100 0.991 0.0133 +GAS N7 HN7 SINGLE n 1.013 0.0120 0.877 0.0200 +GAS C2A H2A SINGLE n 1.085 0.0150 0.944 0.0143 +GAS C3A H3A SINGLE n 1.085 0.0150 0.944 0.0180 +GAS C4A H4A SINGLE n 1.085 0.0150 0.944 0.0170 +GAS C5A H5A SINGLE n 1.085 0.0150 0.944 0.0180 +GAS C6A H6A SINGLE n 1.085 0.0150 0.944 0.0143 +GAS C9 H91 SINGLE n 1.092 0.0100 0.978 0.0149 +GAS C9 H92 SINGLE n 1.092 0.0100 0.978 0.0149 +GAS N11 HN1 SINGLE n 1.013 0.0120 0.870 0.0200 +GAS C2B H2B SINGLE n 1.085 0.0150 0.942 0.0140 +GAS C3B H3B SINGLE n 1.085 0.0150 0.944 0.0152 +GAS C5B H5B SINGLE n 1.085 0.0150 0.944 0.0152 +GAS C6B H6B SINGLE n 1.085 0.0150 0.942 0.0140 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -136,86 +190,87 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -GAS C2 C1 C6 120.739 1.50 -GAS C2 C1 H1 119.684 1.50 -GAS C6 C1 H1 119.577 1.50 -GAS C1 C2 C3 120.161 1.50 -GAS C1 C2 H2 119.874 1.50 -GAS C3 C2 H2 119.965 1.50 -GAS C2 C3 C4 119.878 1.50 -GAS C2 C3 H3 120.061 1.50 -GAS C4 C3 H3 120.061 1.50 -GAS C3 C4 C5 120.161 1.50 -GAS C3 C4 H4 119.965 1.50 -GAS C5 C4 H4 119.874 1.50 -GAS C4 C5 C6 120.739 1.50 -GAS C4 C5 H5 119.684 1.50 -GAS C6 C5 H5 119.577 1.50 -GAS C1 C6 C5 118.323 1.50 -GAS C1 C6 C7 120.838 1.58 -GAS C5 C6 C7 120.838 1.58 -GAS C6 C7 N7 110.866 1.87 -GAS C6 C7 C1A 113.162 2.62 -GAS C6 C7 H7 107.307 1.50 -GAS N7 C7 C1A 110.866 1.87 -GAS N7 C7 H7 106.544 1.50 -GAS C1A C7 H7 107.307 1.50 -GAS C7 N7 C8 123.033 2.35 -GAS C7 N7 HN7 118.957 1.50 -GAS C8 N7 HN7 118.010 1.50 -GAS C7 C1A C2A 120.838 1.58 -GAS C7 C1A C6A 120.838 1.58 -GAS C2A C1A C6A 118.324 1.50 -GAS C1A C2A C3A 120.739 1.50 -GAS C1A C2A H2A 119.577 1.50 -GAS C3A C2A H2A 119.684 1.50 -GAS C2A C3A C4A 120.161 1.50 -GAS C2A C3A H3A 119.874 1.50 -GAS C4A C3A H3A 119.965 1.50 -GAS C3A C4A C5A 119.878 1.50 -GAS C3A C4A H4A 120.061 1.50 -GAS C5A C4A H4A 120.061 1.50 -GAS C4A C5A C6A 120.161 1.50 -GAS C4A C5A H5A 119.965 1.50 -GAS C6A C5A H5A 119.874 1.50 -GAS C1A C6A C5A 120.739 1.50 -GAS C1A C6A H6A 119.577 1.50 -GAS C5A C6A H6A 119.684 1.50 -GAS N7 C8 N8 123.212 1.75 -GAS N7 C8 N11 116.569 3.00 -GAS N8 C8 N11 120.219 2.94 -GAS C8 N8 C9 119.132 2.76 -GAS N8 C9 C10 110.034 2.57 -GAS N8 C9 H91 109.250 1.50 -GAS N8 C9 H92 109.250 1.50 -GAS C10 C9 H91 108.906 1.50 -GAS C10 C9 H92 108.906 1.50 -GAS H91 C9 H92 108.019 1.50 -GAS C9 C10 O1 117.164 2.70 -GAS C9 C10 O2 117.164 2.70 -GAS O1 C10 O2 125.672 1.50 -GAS C8 N11 C1B 127.237 3.00 -GAS C8 N11 HN1 115.603 1.50 -GAS C1B N11 HN1 117.160 1.63 -GAS N11 C1B C2B 120.304 2.62 -GAS N11 C1B C6B 120.304 2.62 -GAS C2B C1B C6B 119.393 1.50 -GAS C1B C2B C3B 120.086 1.50 -GAS C1B C2B H2B 119.857 1.50 -GAS C3B C2B H2B 120.057 1.50 -GAS C2B C3B C4B 120.197 1.50 -GAS C2B C3B H3B 119.521 1.50 -GAS C4B C3B H3B 120.283 1.50 -GAS C3B C4B C7B 119.979 1.50 -GAS C3B C4B C5B 120.041 1.50 -GAS C7B C4B C5B 119.981 1.50 -GAS C4B C7B N7B 177.968 1.50 -GAS C4B C5B C6B 120.197 1.50 -GAS C4B C5B H5B 120.283 1.50 -GAS C6B C5B H5B 119.521 1.50 -GAS C1B C6B C5B 120.086 1.50 -GAS C1B C6B H6B 119.857 1.50 -GAS C5B C6B H6B 120.057 1.50 +GAS C2 C1 C6 120.643 1.50 +GAS C2 C1 H1 119.678 1.50 +GAS C6 C1 H1 119.679 1.50 +GAS C1 C2 C3 120.181 1.50 +GAS C1 C2 H2 119.854 1.50 +GAS C3 C2 H2 119.964 1.50 +GAS C2 C3 C4 119.874 1.50 +GAS C2 C3 H3 120.063 1.50 +GAS C4 C3 H3 120.063 1.50 +GAS C3 C4 C5 120.181 1.50 +GAS C3 C4 H4 119.964 1.50 +GAS C5 C4 H4 119.854 1.50 +GAS C4 C5 C6 120.643 1.50 +GAS C4 C5 H5 119.678 1.50 +GAS C6 C5 H5 119.679 1.50 +GAS C1 C6 C5 118.479 1.50 +GAS C1 C6 C7 120.761 2.76 +GAS C5 C6 C7 120.761 2.76 +GAS C6 C7 N7 111.057 2.87 +GAS C6 C7 C1A 112.198 3.00 +GAS C6 C7 H7 107.412 1.50 +GAS N7 C7 C1A 111.057 2.87 +GAS N7 C7 H7 106.735 1.50 +GAS C1A C7 H7 107.412 1.50 +GAS C7 N7 C8 125.746 3.00 +GAS C7 N7 HN7 117.981 3.00 +GAS C8 N7 HN7 116.273 3.00 +GAS C7 C1A C2A 120.761 2.76 +GAS C7 C1A C6A 120.761 2.76 +GAS C2A C1A C6A 118.479 1.50 +GAS C1A C2A C3A 120.643 1.50 +GAS C1A C2A H2A 119.679 1.50 +GAS C3A C2A H2A 119.678 1.50 +GAS C2A C3A C4A 120.181 1.50 +GAS C2A C3A H3A 119.854 1.50 +GAS C4A C3A H3A 119.964 1.50 +GAS C3A C4A C5A 119.874 1.50 +GAS C3A C4A H4A 120.063 1.50 +GAS C5A C4A H4A 120.063 1.50 +GAS C4A C5A C6A 120.181 1.50 +GAS C4A C5A H5A 119.964 1.50 +GAS C6A C5A H5A 119.854 1.50 +GAS C1A C6A C5A 120.643 1.50 +GAS C1A C6A H6A 119.679 1.50 +GAS C5A C6A H6A 119.678 1.50 +GAS N7 C8 N8 121.779 3.00 +GAS N7 C8 N11 117.867 1.50 +GAS N8 C8 N11 120.354 3.00 +GAS C8 N8 C9 119.594 3.00 +GAS N8 C9 C10 110.245 3.00 +GAS N8 C9 H91 109.137 2.92 +GAS N8 C9 H92 109.137 2.92 +GAS C10 C9 H91 108.778 3.00 +GAS C10 C9 H92 108.778 3.00 +GAS H91 C9 H92 107.984 1.59 +GAS C9 C10 O1 117.144 3.00 +GAS C9 C10 O2 117.144 3.00 +GAS O1 C10 O2 125.711 1.50 +GAS C8 N11 C1B 127.374 3.00 +GAS C8 N11 HN1 115.857 2.66 +GAS C1B N11 HN1 116.769 3.00 +GAS N11 C1B C2B 120.376 3.00 +GAS N11 C1B C6B 120.376 3.00 +GAS C2B C1B C6B 119.247 1.50 +GAS C1B C2B C3B 120.027 1.50 +GAS C1B C2B H2B 119.875 1.50 +GAS C3B C2B H2B 120.098 1.50 +GAS C2B C3B C4B 120.381 1.50 +GAS C2B C3B H3B 119.449 1.50 +GAS C4B C3B H3B 120.170 1.50 +GAS C3B C4B C7B 120.031 1.50 +GAS C3B C4B C5B 119.937 1.50 +GAS C7B C4B C5B 120.031 1.50 +GAS C4B C7B N7B 180.000 3.00 +GAS C4B C5B C6B 120.381 1.50 +GAS C4B C5B H5B 120.170 1.50 +GAS C6B C5B H5B 119.449 1.50 +GAS C1B C6B C5B 120.027 1.50 +GAS C1B C6B H6B 119.875 1.50 +GAS C5B C6B H6B 120.098 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -226,34 +281,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -GAS const_41 C6 C1 C2 C3 0.000 10.0 2 -GAS const_62 C2 C1 C6 C7 180.000 10.0 2 -GAS const_sp2_sp2_9 C2A C3A C4A C5A 0.000 5.0 2 -GAS const_13 C3A C4A C5A C6A 0.000 10.0 2 -GAS const_17 C4A C5A C6A C1A 0.000 10.0 2 -GAS sp2_sp2_5 N7 C8 N8 C9 180.000 5.0 2 -GAS sp2_sp2_7 N7 C8 N11 C1B 180.000 5.0 2 -GAS sp2_sp3_20 C8 N8 C9 C10 120.000 10.0 6 -GAS sp2_sp3_23 O1 C10 C9 N8 120.000 10.0 6 -GAS const_45 C1 C2 C3 C4 0.000 10.0 2 -GAS sp2_sp2_11 C2B C1B N11 C8 180.000 5.0 2 -GAS const_23 N11 C1B C2B C3B 180.000 10.0 2 -GAS const_71 N11 C1B C6B C5B 180.000 10.0 2 -GAS const_25 C1B C2B C3B C4B 0.000 10.0 2 -GAS const_30 C2B C3B C4B C7B 180.000 10.0 2 -GAS other_tor_1 N7B C7B C4B C3B 90.000 10.0 1 -GAS const_35 C7B C4B C5B C6B 180.000 10.0 2 -GAS const_37 C4B C5B C6B C1B 0.000 10.0 2 -GAS const_49 C2 C3 C4 C5 0.000 10.0 2 -GAS const_53 C3 C4 C5 C6 0.000 10.0 2 -GAS const_58 C4 C5 C6 C7 180.000 10.0 2 -GAS sp2_sp3_1 C1 C6 C7 N7 150.000 10.0 6 -GAS sp2_sp3_8 C8 N7 C7 C6 120.000 10.0 6 -GAS sp2_sp3_14 C2A C1A C7 N7 -90.000 10.0 6 -GAS sp2_sp2_3 N8 C8 N7 C7 0.000 5.0 2 -GAS const_67 C7 C1A C6A C5A 180.000 10.0 2 -GAS const_sp2_sp2_3 C7 C1A C2A C3A 180.000 5.0 2 -GAS const_sp2_sp2_5 C1A C2A C3A C4A 0.000 5.0 2 +GAS const_0 C6 C1 C2 C3 0.000 0.0 1 +GAS const_1 C2 C1 C6 C7 180.000 0.0 1 +GAS const_2 C2A C3A C4A C5A 0.000 0.0 1 +GAS const_3 C3A C4A C5A C6A 0.000 0.0 1 +GAS const_4 C4A C5A C6A C1A 0.000 0.0 1 +GAS sp2_sp2_1 N7 C8 N8 C9 180.000 5.0 2 +GAS sp2_sp2_2 N7 C8 N11 C1B 180.000 5.0 2 +GAS sp2_sp3_1 C8 N8 C9 C10 120.000 20.0 6 +GAS sp2_sp3_2 O1 C10 C9 N8 120.000 20.0 6 +GAS const_5 C1 C2 C3 C4 0.000 0.0 1 +GAS sp2_sp2_3 C2B C1B N11 C8 180.000 5.0 2 +GAS const_6 N11 C1B C2B C3B 180.000 0.0 1 +GAS const_7 N11 C1B C6B C5B 180.000 0.0 1 +GAS const_8 C1B C2B C3B C4B 0.000 0.0 1 +GAS const_9 C2B C3B C4B C7B 180.000 0.0 1 +GAS const_10 C7B C4B C5B C6B 180.000 0.0 1 +GAS const_11 C4B C5B C6B C1B 0.000 0.0 1 +GAS const_12 C2 C3 C4 C5 0.000 0.0 1 +GAS const_13 C3 C4 C5 C6 0.000 0.0 1 +GAS const_14 C4 C5 C6 C7 180.000 0.0 1 +GAS sp2_sp3_3 C1 C6 C7 N7 150.000 20.0 6 +GAS sp2_sp3_4 C8 N7 C7 C6 120.000 20.0 6 +GAS sp2_sp3_5 C2A C1A C7 N7 -90.000 20.0 6 +GAS sp2_sp2_4 N8 C8 N7 C7 0.000 5.0 2 +GAS const_15 C7 C1A C6A C5A 180.000 0.0 1 +GAS const_16 C7 C1A C2A C3A 180.000 0.0 1 +GAS const_17 C1A C2A C3A C4A 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -262,83 +317,110 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -GAS chir_1 C7 N7 C6 C1A both +GAS chir_1 C7 N7 C6 C1A both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -GAS plan-1 C1 0.020 -GAS plan-1 C2 0.020 -GAS plan-1 C3 0.020 -GAS plan-1 C4 0.020 -GAS plan-1 C5 0.020 -GAS plan-1 C6 0.020 -GAS plan-1 C7 0.020 -GAS plan-1 H1 0.020 -GAS plan-1 H2 0.020 -GAS plan-1 H3 0.020 -GAS plan-1 H4 0.020 -GAS plan-1 H5 0.020 -GAS plan-2 C1A 0.020 -GAS plan-2 C2A 0.020 -GAS plan-2 C3A 0.020 -GAS plan-2 C4A 0.020 -GAS plan-2 C5A 0.020 -GAS plan-2 C6A 0.020 -GAS plan-2 C7 0.020 -GAS plan-2 H2A 0.020 -GAS plan-2 H3A 0.020 -GAS plan-2 H4A 0.020 -GAS plan-2 H5A 0.020 -GAS plan-2 H6A 0.020 -GAS plan-3 C1B 0.020 -GAS plan-3 C2B 0.020 -GAS plan-3 C3B 0.020 -GAS plan-3 C4B 0.020 -GAS plan-3 C5B 0.020 -GAS plan-3 C6B 0.020 -GAS plan-3 C7B 0.020 -GAS plan-3 H2B 0.020 -GAS plan-3 H3B 0.020 -GAS plan-3 H5B 0.020 -GAS plan-3 H6B 0.020 -GAS plan-3 N11 0.020 -GAS plan-4 C7 0.020 -GAS plan-4 C8 0.020 -GAS plan-4 HN7 0.020 -GAS plan-4 N7 0.020 -GAS plan-5 C8 0.020 -GAS plan-5 N11 0.020 -GAS plan-5 N7 0.020 -GAS plan-5 N8 0.020 -GAS plan-6 C10 0.020 -GAS plan-6 C9 0.020 -GAS plan-6 O1 0.020 -GAS plan-6 O2 0.020 -GAS plan-7 C1B 0.020 -GAS plan-7 C8 0.020 -GAS plan-7 HN1 0.020 -GAS plan-7 N11 0.020 +GAS plan-1 C1 0.020 +GAS plan-1 C2 0.020 +GAS plan-1 C3 0.020 +GAS plan-1 C4 0.020 +GAS plan-1 C5 0.020 +GAS plan-1 C6 0.020 +GAS plan-1 C7 0.020 +GAS plan-1 H1 0.020 +GAS plan-1 H2 0.020 +GAS plan-1 H3 0.020 +GAS plan-1 H4 0.020 +GAS plan-1 H5 0.020 +GAS plan-2 C1A 0.020 +GAS plan-2 C2A 0.020 +GAS plan-2 C3A 0.020 +GAS plan-2 C4A 0.020 +GAS plan-2 C5A 0.020 +GAS plan-2 C6A 0.020 +GAS plan-2 C7 0.020 +GAS plan-2 H2A 0.020 +GAS plan-2 H3A 0.020 +GAS plan-2 H4A 0.020 +GAS plan-2 H5A 0.020 +GAS plan-2 H6A 0.020 +GAS plan-3 C1B 0.020 +GAS plan-3 C2B 0.020 +GAS plan-3 C3B 0.020 +GAS plan-3 C4B 0.020 +GAS plan-3 C5B 0.020 +GAS plan-3 C6B 0.020 +GAS plan-3 C7B 0.020 +GAS plan-3 H2B 0.020 +GAS plan-3 H3B 0.020 +GAS plan-3 H5B 0.020 +GAS plan-3 H6B 0.020 +GAS plan-3 N11 0.020 +GAS plan-4 C7 0.020 +GAS plan-4 C8 0.020 +GAS plan-4 HN7 0.020 +GAS plan-4 N7 0.020 +GAS plan-5 C8 0.020 +GAS plan-5 N11 0.020 +GAS plan-5 N7 0.020 +GAS plan-5 N8 0.020 +GAS plan-6 C10 0.020 +GAS plan-6 C9 0.020 +GAS plan-6 O1 0.020 +GAS plan-6 O2 0.020 +GAS plan-7 C1B 0.020 +GAS plan-7 C8 0.020 +GAS plan-7 HN1 0.020 +GAS plan-7 N11 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +GAS ring-1 C1 YES +GAS ring-1 C2 YES +GAS ring-1 C3 YES +GAS ring-1 C4 YES +GAS ring-1 C5 YES +GAS ring-1 C6 YES +GAS ring-2 C1A YES +GAS ring-2 C2A YES +GAS ring-2 C3A YES +GAS ring-2 C4A YES +GAS ring-2 C5A YES +GAS ring-2 C6A YES +GAS ring-3 C1B YES +GAS ring-3 C2B YES +GAS ring-3 C3B YES +GAS ring-3 C4B YES +GAS ring-3 C5B YES +GAS ring-3 C6B YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -GAS SMILES ACDLabs 10.04 N#Cc3ccc(N/C(=N/CC(=O)O)NC(c1ccccc1)c2ccccc2)cc3 -GAS SMILES_CANONICAL CACTVS 3.341 OC(=O)CN=C(NC(c1ccccc1)c2ccccc2)Nc3ccc(cc3)C#N -GAS SMILES CACTVS 3.341 OC(=O)CN=C(NC(c1ccccc1)c2ccccc2)Nc3ccc(cc3)C#N -GAS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C(c2ccccc2)NC(=NCC(=O)O)Nc3ccc(cc3)C#N -GAS SMILES "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C(c2ccccc2)NC(=NCC(=O)O)Nc3ccc(cc3)C#N -GAS InChI InChI 1.03 InChI=1S/C23H20N4O2/c24-15-17-11-13-20(14-12-17)26-23(25-16-21(28)29)27-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,22H,16H2,(H,28,29)(H2,25,26,27) -GAS InChIKey InChI 1.03 KGHMYJFHUHFOGL-UHFFFAOYSA-N +GAS SMILES ACDLabs 10.04 "N#Cc3ccc(N/C(=N/CC(=O)O)NC(c1ccccc1)c2ccccc2)cc3" +GAS SMILES_CANONICAL CACTVS 3.341 "OC(=O)CN=C(NC(c1ccccc1)c2ccccc2)Nc3ccc(cc3)C#N" +GAS SMILES CACTVS 3.341 "OC(=O)CN=C(NC(c1ccccc1)c2ccccc2)Nc3ccc(cc3)C#N" +GAS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(c2ccccc2)NC(=NCC(=O)O)Nc3ccc(cc3)C#N" +GAS SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(c2ccccc2)NC(=NCC(=O)O)Nc3ccc(cc3)C#N" +GAS InChI InChI 1.03 "InChI=1S/C23H20N4O2/c24-15-17-11-13-20(14-12-17)26-23(25-16-21(28)29)27-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,22H,16H2,(H,28,29)(H2,25,26,27)" +GAS InChIKey InChI 1.03 KGHMYJFHUHFOGL-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -GAS acedrg 243 "dictionary generator" -GAS acedrg_database 11 "data source" -GAS rdkit 2017.03.2 "Chemoinformatics tool" -GAS refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GAS acedrg 326 "dictionary generator" +GAS acedrg_database 12 "data source" +GAS rdkit 2023.03.3 "Chemoinformatics tool" +GAS servalcat 0.4.120 'optimization tool' diff --git a/g/GC6.cif b/g/GC6.cif index 132bc1ffd..e766a70fa 100644 --- a/g/GC6.cif +++ b/g/GC6.cif @@ -13,155 +13,225 @@ data_comp_GC6 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -GC6 C10 C C 0 -33.370 14.841 -12.130 -GC6 N12 N NT 0 -33.916 14.830 -10.874 -GC6 C13 C CH2 0 -34.130 13.634 -10.041 -GC6 C15 C CH2 0 -36.453 14.424 -9.522 -GC6 C20 C CR16 0 -30.539 13.822 -13.391 -GC6 C21 C CR16 0 -29.487 13.177 -14.018 -GC6 C22 C CR6 0 -29.680 11.955 -14.684 -GC6 C24 C CSP 0 -27.646 10.806 -15.904 -GC6 C28 C CH2 0 -26.010 8.295 -18.306 -GC6 C2 C CR6 0 -35.372 8.732 -14.082 -GC6 C4 C CR16 0 -34.553 9.006 -16.213 -GC6 C5 C CR16 0 -33.877 10.145 -15.821 -GC6 C6 C CR6 0 -33.997 10.530 -14.494 -GC6 C8 C CR15 0 -33.992 12.669 -13.247 -GC6 C9 C CR5 0 -33.102 13.631 -12.885 -GC6 C14 C CH2 0 -35.600 13.255 -10.013 -GC6 C16 C CH1 0 -36.160 15.691 -10.326 -GC6 C18 C CH2 0 -34.650 15.977 -10.322 -GC6 C19 C CR56 0 -31.818 13.247 -13.423 -GC6 C23 C CSP 0 -28.565 11.311 -15.328 -GC6 C25 C CT 0 -26.550 10.179 -16.681 -GC6 C27 C CH2 0 -27.061 8.913 -17.395 -GC6 C29 C CH2 0 -25.487 9.299 -19.319 -GC6 C30 C CH2 0 -24.955 10.546 -18.632 -GC6 C31 C CH2 0 -25.999 11.175 -17.720 -GC6 C32 C CR16 0 -30.947 11.371 -14.725 -GC6 C33 C CR56 0 -32.004 12.022 -14.094 -GC6 N1 N NH2 0 -36.112 8.036 -13.218 -GC6 N3 N NRD6 0 -35.302 8.288 -15.364 -GC6 N7 N NR5 0 -33.356 11.680 -13.970 -GC6 N17 N NT2 0 -36.941 16.827 -9.815 -GC6 N34 N NRD6 0 -34.738 9.836 -13.624 -GC6 O11 O O 0 -33.107 15.904 -12.688 -GC6 O26 O OH1 0 -25.474 9.809 -15.805 -GC6 H1 H H 0 -33.602 12.880 -10.382 -GC6 H2 H H 0 -33.828 13.821 -9.124 -GC6 H3 H H 0 -36.265 14.593 -8.568 -GC6 H4 H H 0 -37.409 14.196 -9.610 -GC6 H5 H H 0 -30.401 14.641 -12.946 -GC6 H6 H H 0 -28.621 13.566 -13.996 -GC6 H7 H H 0 -25.262 7.963 -17.762 -GC6 H8 H H 0 -26.402 7.529 -18.781 -GC6 H9 H H 0 -34.486 8.720 -17.110 -GC6 H10 H H 0 -33.354 10.635 -16.433 -GC6 H11 H H 0 -34.910 12.653 -13.037 -GC6 H12 H H 0 -35.727 12.481 -9.414 -GC6 H13 H H 0 -35.890 12.993 -10.918 -GC6 H14 H H 0 -36.434 15.524 -11.261 -GC6 H15 H H 0 -34.471 16.784 -10.845 -GC6 H16 H H 0 -34.354 16.141 -9.403 -GC6 H17 H H 0 -27.870 9.158 -17.933 -GC6 H18 H H 0 -27.339 8.247 -16.700 -GC6 H19 H H 0 -26.209 9.549 -19.934 -GC6 H20 H H 0 -24.769 8.887 -19.845 -GC6 H21 H H 0 -24.684 11.201 -19.314 -GC6 H22 H H 0 -24.159 10.312 -18.105 -GC6 H23 H H 0 -25.596 11.951 -17.232 -GC6 H24 H H 0 -26.765 11.516 -18.269 -GC6 H25 H H 0 -31.082 10.546 -15.175 -GC6 H26 H H 0 -35.803 7.869 -12.414 -GC6 H27 H H 0 -36.906 7.748 -13.456 -GC6 H28 H H 0 -37.806 16.625 -9.812 -GC6 H29 H H 0 -36.691 17.018 -8.983 -GC6 H31 H H 0 -25.762 9.257 -15.226 +GC6 C10 C1 C C 0 -33.245 14.622 -11.851 +GC6 N12 N1 N NH0 0 -34.134 14.645 -10.814 +GC6 C13 C2 C CH2 0 -34.579 13.479 -10.021 +GC6 C15 C3 C CH2 0 -36.851 14.545 -9.744 +GC6 C20 C4 C CR16 0 -30.449 13.782 -13.376 +GC6 C21 C5 C CR16 0 -29.410 13.233 -14.088 +GC6 C22 C6 C CR6 0 -29.589 12.038 -14.808 +GC6 C24 C7 C CSP 0 -27.576 10.966 -16.132 +GC6 C28 C8 C CH2 0 -25.997 8.295 -18.389 +GC6 C2 C9 C CR6 0 -35.577 8.868 -14.067 +GC6 C4 C10 C CR16 0 -34.398 8.737 -16.021 +GC6 C5 C11 C CR16 0 -33.628 9.820 -15.651 +GC6 C6 C12 C CR6 0 -33.930 10.418 -14.437 +GC6 C8 C13 C CR15 0 -33.819 12.467 -13.088 +GC6 C9 C14 C CR5 0 -32.967 13.466 -12.750 +GC6 C14 C15 C CH2 0 -36.092 13.282 -10.149 +GC6 C16 C16 C CH1 0 -36.349 15.788 -10.474 +GC6 C18 C17 C CH2 0 -34.808 15.886 -10.390 +GC6 C19 C18 C CR56 0 -31.699 13.148 -13.371 +GC6 C23 C19 C CSP 0 -28.484 11.477 -15.537 +GC6 C25 C20 C CT 0 -26.470 10.291 -16.850 +GC6 C27 C21 C CH2 0 -26.999 8.984 -17.472 +GC6 C29 C22 C CH2 0 -25.445 9.247 -19.457 +GC6 C30 C23 C CH2 0 -24.903 10.563 -18.860 +GC6 C31 C24 C CH2 0 -25.915 11.230 -17.936 +GC6 C32 C25 C CR16 0 -30.822 11.396 -14.815 +GC6 C33 C26 C CR56 0 -31.882 11.957 -14.106 +GC6 N1 N2 N NH2 0 -36.549 8.395 -13.262 +GC6 N3 N3 N N20 0 -35.375 8.241 -15.240 +GC6 N7 N4 N NH0 0 -33.217 11.532 -13.903 +GC6 N17 N5 N N32 0 -36.986 17.001 -9.957 +GC6 N34 N6 N N20 0 -34.877 9.929 -13.635 +GC6 O11 O1 O O 0 -32.580 15.627 -12.127 +GC6 O26 O2 O OH1 0 -25.418 10.004 -15.913 +GC6 H1 H1 H H 0 -34.345 13.613 -9.074 +GC6 H2 H2 H H 0 -34.118 12.666 -10.326 +GC6 H3 H3 H H 0 -36.761 14.682 -8.774 +GC6 H4 H4 H H 0 -37.807 14.424 -9.940 +GC6 H5 H5 H H 0 -30.322 14.586 -12.902 +GC6 H6 H6 H H 0 -28.571 13.660 -14.092 +GC6 H7 H7 H H 0 -25.260 7.949 -17.856 +GC6 H8 H8 H H 0 -26.429 7.540 -18.826 +GC6 H9 H9 H H 0 -34.233 8.318 -16.852 +GC6 H10 H10 H H 0 -32.984 10.157 -16.194 +GC6 H11 H11 H H 0 -34.725 12.418 -12.831 +GC6 H12 H12 H H 0 -36.373 12.533 -9.572 +GC6 H13 H13 H H 0 -36.315 13.048 -11.081 +GC6 H14 H14 H H 0 -36.596 15.701 -11.432 +GC6 H15 H15 H H 0 -34.519 16.628 -10.954 +GC6 H16 H16 H H 0 -34.554 16.094 -9.470 +GC6 H17 H17 H H 0 -27.243 8.370 -16.748 +GC6 H18 H18 H H 0 -27.815 9.182 -17.979 +GC6 H19 H19 H H 0 -24.722 8.796 -19.945 +GC6 H20 H20 H H 0 -26.157 9.455 -20.101 +GC6 H21 H21 H H 0 -24.678 11.173 -19.583 +GC6 H22 H22 H H 0 -24.089 10.376 -18.362 +GC6 H23 H23 H H 0 -26.662 11.570 -18.472 +GC6 H24 H24 H H 0 -25.490 11.997 -17.499 +GC6 H25 H25 H H 0 -30.930 10.594 -15.289 +GC6 H26 H26 H H 0 -36.710 8.778 -12.488 +GC6 H27 H27 H H 0 -37.027 7.700 -13.506 +GC6 H28 H28 H H 0 -37.863 16.988 -10.098 +GC6 H29 H29 H H 0 -36.841 17.119 -9.087 +GC6 H31 H31 H H 0 -25.683 9.565 -15.235 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GC6 C10 C(C[5a]C[5a,6a]C[5a])(N[6]C[6]2)(O) +GC6 N12 N[6](C[6]C[6]HH)2(CC[5a]O){1|C<4>,1|N<3>,3|H<1>} +GC6 C13 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +GC6 C15 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|N<3>,4|H<1>} +GC6 C20 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|C<2>,1|N<3>,3|C<3>} +GC6 C21 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +GC6 C22 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC){1|C<3>,1|H<1>,1|N<3>} +GC6 C24 C(C[6]C[6]2O)(CC[6a]) +GC6 C28 C[6](C[6]C[6]HH)2(H)2{1|C<2>,1|C<4>,1|O<2>,2|H<1>} +GC6 C2 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|H<1>,1|N<3>} +GC6 C4 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|N<2>,2|N<3>} +GC6 C5 C[6a](C[6a]N[5a]N[6a])(C[6a]N[6a]H)(H){3|C<3>} +GC6 C6 C[6a](N[5a]C[5a,6a]C[5a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,1|N<3>,2|H<1>,3|C<3>} +GC6 C8 C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H){1|N<2>,3|C<3>} +GC6 C9 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[6]O){1|H<1>,3|C<3>} +GC6 C14 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>} +GC6 C16 C[6](C[6]C[6]HH)(C[6]N[6]HH)(NHH)(H){1|C<3>,1|C<4>,2|H<1>} +GC6 C18 C[6](C[6]C[6]HN)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +GC6 C19 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>} +GC6 C23 C(C[6a]C[6a]2)(CC[6]) +GC6 C25 C[6](C[6]C[6]HH)2(CC)(OH){1|C<4>,4|H<1>} +GC6 C27 C[6](C[6]C[6]CO)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>} +GC6 C29 C[6](C[6]C[6]HH)2(H)2{1|C<4>,4|H<1>} +GC6 C30 C[6](C[6]C[6]HH)2(H)2{1|C<2>,1|C<4>,1|O<2>,2|H<1>} +GC6 C31 C[6](C[6]C[6]CO)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>} +GC6 C32 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|H<1>,4|C<3>} +GC6 C33 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<2>,1|N<2>,2|H<1>,3|C<3>} +GC6 N1 N(C[6a]N[6a]2)(H)2 +GC6 N3 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){1|C<3>,1|H<1>} +GC6 N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H){2|H<1>,5|C<3>} +GC6 N17 N(C[6]C[6]2H)(H)2 +GC6 N34 N[6a](C[6a]C[6a]N[5a])(C[6a]N[6a]N){1|H<1>,3|C<3>} +GC6 O11 O(CC[5a]N[6]) +GC6 O26 O(C[6]C[6]2C)(H) +GC6 H1 H(C[6]C[6]N[6]H) +GC6 H2 H(C[6]C[6]N[6]H) +GC6 H3 H(C[6]C[6]2H) +GC6 H4 H(C[6]C[6]2H) +GC6 H5 H(C[6a]C[5a,6a]C[6a]) +GC6 H6 H(C[6a]C[6a]2) +GC6 H7 H(C[6]C[6]2H) +GC6 H8 H(C[6]C[6]2H) +GC6 H9 H(C[6a]C[6a]N[6a]) +GC6 H10 H(C[6a]C[6a]2) +GC6 H11 H(C[5a]C[5a]N[5a]) +GC6 H12 H(C[6]C[6]2H) +GC6 H13 H(C[6]C[6]2H) +GC6 H14 H(C[6]C[6]2N) +GC6 H15 H(C[6]C[6]N[6]H) +GC6 H16 H(C[6]C[6]N[6]H) +GC6 H17 H(C[6]C[6]2H) +GC6 H18 H(C[6]C[6]2H) +GC6 H19 H(C[6]C[6]2H) +GC6 H20 H(C[6]C[6]2H) +GC6 H21 H(C[6]C[6]2H) +GC6 H22 H(C[6]C[6]2H) +GC6 H23 H(C[6]C[6]2H) +GC6 H24 H(C[6]C[6]2H) +GC6 H25 H(C[6a]C[5a,6a]C[6a]) +GC6 H26 H(NC[6a]H) +GC6 H27 H(NC[6a]H) +GC6 H28 H(NC[6]H) +GC6 H29 H(NC[6]H) +GC6 H31 H(OC[6]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -GC6 C29 C30 SINGLE n 1.516 0.0136 1.516 0.0136 -GC6 C30 C31 SINGLE n 1.520 0.0100 1.520 0.0100 -GC6 C28 C29 SINGLE n 1.516 0.0136 1.516 0.0136 -GC6 C25 C31 SINGLE n 1.538 0.0100 1.538 0.0100 -GC6 C4 N3 SINGLE y 1.335 0.0100 1.335 0.0100 -GC6 C4 C5 DOUBLE y 1.375 0.0149 1.375 0.0149 -GC6 C28 C27 SINGLE n 1.520 0.0100 1.520 0.0100 -GC6 C2 N3 DOUBLE y 1.352 0.0100 1.352 0.0100 -GC6 C25 C27 SINGLE n 1.538 0.0100 1.538 0.0100 +GC6 C29 C30 SINGLE n 1.524 0.0200 1.524 0.0200 +GC6 C30 C31 SINGLE n 1.517 0.0101 1.517 0.0101 +GC6 C28 C29 SINGLE n 1.515 0.0198 1.515 0.0198 +GC6 C25 C31 SINGLE n 1.532 0.0100 1.532 0.0100 +GC6 C4 N3 SINGLE y 1.346 0.0100 1.346 0.0100 +GC6 C4 C5 DOUBLE y 1.381 0.0102 1.381 0.0102 +GC6 C28 C27 SINGLE n 1.517 0.0101 1.517 0.0101 +GC6 C2 N3 DOUBLE y 1.345 0.0100 1.345 0.0100 +GC6 C25 C27 SINGLE n 1.532 0.0100 1.532 0.0100 GC6 C24 C25 SINGLE n 1.482 0.0100 1.482 0.0100 GC6 C25 O26 SINGLE n 1.435 0.0100 1.435 0.0100 -GC6 C5 C6 SINGLE y 1.384 0.0160 1.384 0.0160 -GC6 C2 N1 SINGLE n 1.334 0.0100 1.334 0.0100 -GC6 C2 N34 SINGLE y 1.348 0.0101 1.348 0.0101 -GC6 C24 C23 TRIPLE n 1.196 0.0100 1.196 0.0100 -GC6 C6 N34 DOUBLE y 1.333 0.0118 1.333 0.0118 -GC6 C6 N7 SINGLE n 1.415 0.0100 1.415 0.0100 -GC6 C22 C23 SINGLE n 1.439 0.0120 1.439 0.0120 -GC6 C22 C32 DOUBLE y 1.392 0.0107 1.392 0.0107 +GC6 C5 C6 SINGLE y 1.384 0.0100 1.384 0.0100 +GC6 C2 N1 SINGLE n 1.346 0.0100 1.346 0.0100 +GC6 C2 N34 SINGLE y 1.341 0.0100 1.341 0.0100 +GC6 C24 C23 TRIPLE n 1.199 0.0114 1.199 0.0114 +GC6 C6 N34 DOUBLE y 1.331 0.0100 1.331 0.0100 +GC6 C6 N7 SINGLE n 1.415 0.0100 1.415 0.0100 +GC6 C22 C23 SINGLE n 1.438 0.0102 1.438 0.0102 +GC6 C22 C32 DOUBLE y 1.392 0.0100 1.392 0.0100 GC6 C32 C33 SINGLE y 1.389 0.0100 1.389 0.0100 -GC6 C21 C22 SINGLE y 1.399 0.0124 1.399 0.0124 -GC6 C33 N7 SINGLE y 1.400 0.0100 1.400 0.0100 -GC6 C8 N7 SINGLE y 1.377 0.0100 1.377 0.0100 -GC6 C19 C33 DOUBLE y 1.409 0.0100 1.409 0.0100 -GC6 C8 C9 DOUBLE y 1.358 0.0100 1.358 0.0100 -GC6 C20 C21 DOUBLE y 1.378 0.0116 1.378 0.0116 +GC6 C21 C22 SINGLE y 1.410 0.0100 1.410 0.0100 +GC6 C33 N7 SINGLE y 1.396 0.0146 1.396 0.0146 +GC6 C8 N7 SINGLE y 1.374 0.0100 1.374 0.0100 +GC6 C19 C33 DOUBLE y 1.408 0.0100 1.408 0.0100 +GC6 C8 C9 DOUBLE y 1.355 0.0100 1.355 0.0100 +GC6 C20 C21 DOUBLE y 1.375 0.0100 1.375 0.0100 GC6 C20 C19 SINGLE y 1.398 0.0100 1.398 0.0100 -GC6 C9 C19 SINGLE y 1.445 0.0100 1.445 0.0100 -GC6 C10 C9 SINGLE n 1.442 0.0200 1.442 0.0200 -GC6 C10 O11 DOUBLE n 1.228 0.0115 1.228 0.0115 -GC6 C10 N12 SINGLE n 1.360 0.0100 1.360 0.0100 -GC6 N12 C13 SINGLE n 1.467 0.0100 1.467 0.0100 -GC6 N12 C18 SINGLE n 1.464 0.0100 1.464 0.0100 -GC6 C13 C14 SINGLE n 1.515 0.0114 1.515 0.0114 -GC6 C16 C18 SINGLE n 1.535 0.0119 1.535 0.0119 -GC6 C15 C14 SINGLE n 1.526 0.0100 1.526 0.0100 -GC6 C15 C16 SINGLE n 1.527 0.0100 1.527 0.0100 -GC6 C16 N17 SINGLE n 1.470 0.0107 1.470 0.0107 -GC6 C13 H1 SINGLE n 1.089 0.0100 0.983 0.0130 -GC6 C13 H2 SINGLE n 1.089 0.0100 0.983 0.0130 -GC6 C15 H3 SINGLE n 1.089 0.0100 0.987 0.0100 -GC6 C15 H4 SINGLE n 1.089 0.0100 0.987 0.0100 -GC6 C20 H5 SINGLE n 1.082 0.0130 0.942 0.0182 -GC6 C21 H6 SINGLE n 1.082 0.0130 0.950 0.0200 -GC6 C28 H7 SINGLE n 1.089 0.0100 0.983 0.0100 -GC6 C28 H8 SINGLE n 1.089 0.0100 0.983 0.0100 -GC6 C4 H9 SINGLE n 1.082 0.0130 0.944 0.0200 -GC6 C5 H10 SINGLE n 1.082 0.0130 0.943 0.0168 -GC6 C8 H11 SINGLE n 1.082 0.0130 0.942 0.0100 -GC6 C14 H12 SINGLE n 1.089 0.0100 0.987 0.0100 -GC6 C14 H13 SINGLE n 1.089 0.0100 0.987 0.0100 -GC6 C16 H14 SINGLE n 1.089 0.0100 0.988 0.0199 -GC6 C18 H15 SINGLE n 1.089 0.0100 0.979 0.0148 -GC6 C18 H16 SINGLE n 1.089 0.0100 0.979 0.0148 -GC6 C27 H17 SINGLE n 1.089 0.0100 1.002 0.0200 -GC6 C27 H18 SINGLE n 1.089 0.0100 1.002 0.0200 -GC6 C29 H19 SINGLE n 1.089 0.0100 0.981 0.0138 -GC6 C29 H20 SINGLE n 1.089 0.0100 0.981 0.0138 -GC6 C30 H21 SINGLE n 1.089 0.0100 0.983 0.0100 -GC6 C30 H22 SINGLE n 1.089 0.0100 0.983 0.0100 -GC6 C31 H23 SINGLE n 1.089 0.0100 1.002 0.0200 -GC6 C31 H24 SINGLE n 1.089 0.0100 1.002 0.0200 -GC6 C32 H25 SINGLE n 1.082 0.0130 0.949 0.0200 -GC6 N1 H26 SINGLE n 1.016 0.0100 0.877 0.0200 -GC6 N1 H27 SINGLE n 1.016 0.0100 0.877 0.0200 -GC6 N17 H28 SINGLE n 1.036 0.0160 0.889 0.0200 -GC6 N17 H29 SINGLE n 1.036 0.0160 0.889 0.0200 -GC6 O26 H31 SINGLE n 0.970 0.0120 0.848 0.0200 +GC6 C9 C19 SINGLE y 1.445 0.0100 1.445 0.0100 +GC6 C10 C9 SINGLE n 1.451 0.0195 1.451 0.0195 +GC6 C10 O11 DOUBLE n 1.233 0.0100 1.233 0.0100 +GC6 C10 N12 SINGLE n 1.352 0.0100 1.352 0.0100 +GC6 N12 C13 SINGLE n 1.466 0.0100 1.466 0.0100 +GC6 N12 C18 SINGLE n 1.461 0.0100 1.461 0.0100 +GC6 C13 C14 SINGLE n 1.512 0.0200 1.512 0.0200 +GC6 C16 C18 SINGLE n 1.534 0.0128 1.534 0.0128 +GC6 C15 C14 SINGLE n 1.517 0.0136 1.517 0.0136 +GC6 C15 C16 SINGLE n 1.518 0.0100 1.518 0.0100 +GC6 C16 N17 SINGLE n 1.459 0.0113 1.459 0.0113 +GC6 C13 H1 SINGLE n 1.092 0.0100 0.984 0.0128 +GC6 C13 H2 SINGLE n 1.092 0.0100 0.984 0.0128 +GC6 C15 H3 SINGLE n 1.092 0.0100 0.984 0.0109 +GC6 C15 H4 SINGLE n 1.092 0.0100 0.984 0.0109 +GC6 C20 H5 SINGLE n 1.085 0.0150 0.943 0.0168 +GC6 C21 H6 SINGLE n 1.085 0.0150 0.942 0.0184 +GC6 C28 H7 SINGLE n 1.092 0.0100 0.973 0.0140 +GC6 C28 H8 SINGLE n 1.092 0.0100 0.973 0.0140 +GC6 C4 H9 SINGLE n 1.085 0.0150 0.945 0.0100 +GC6 C5 H10 SINGLE n 1.085 0.0150 0.912 0.0200 +GC6 C8 H11 SINGLE n 1.085 0.0150 0.945 0.0200 +GC6 C14 H12 SINGLE n 1.092 0.0100 0.986 0.0100 +GC6 C14 H13 SINGLE n 1.092 0.0100 0.986 0.0100 +GC6 C16 H14 SINGLE n 1.092 0.0100 0.994 0.0100 +GC6 C18 H15 SINGLE n 1.092 0.0100 0.976 0.0102 +GC6 C18 H16 SINGLE n 1.092 0.0100 0.976 0.0102 +GC6 C27 H17 SINGLE n 1.092 0.0100 0.980 0.0175 +GC6 C27 H18 SINGLE n 1.092 0.0100 0.980 0.0175 +GC6 C29 H19 SINGLE n 1.092 0.0100 0.982 0.0143 +GC6 C29 H20 SINGLE n 1.092 0.0100 0.982 0.0143 +GC6 C30 H21 SINGLE n 1.092 0.0100 0.973 0.0140 +GC6 C30 H22 SINGLE n 1.092 0.0100 0.973 0.0140 +GC6 C31 H23 SINGLE n 1.092 0.0100 0.980 0.0175 +GC6 C31 H24 SINGLE n 1.092 0.0100 0.980 0.0175 +GC6 C32 H25 SINGLE n 1.085 0.0150 0.942 0.0197 +GC6 N1 H26 SINGLE n 1.013 0.0120 0.877 0.0200 +GC6 N1 H27 SINGLE n 1.013 0.0120 0.877 0.0200 +GC6 N17 H28 SINGLE n 1.018 0.0520 0.886 0.0200 +GC6 N17 H29 SINGLE n 1.018 0.0520 0.886 0.0200 +GC6 O26 H31 SINGLE n 0.972 0.0180 0.846 0.0200 loop_ _chem_comp_angle.comp_id @@ -170,128 +240,128 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -GC6 C9 C10 O11 119.910 1.84 -GC6 C9 C10 N12 118.970 3.00 -GC6 O11 C10 N12 121.120 1.53 -GC6 C10 N12 C13 121.592 3.00 -GC6 C10 N12 C18 121.592 3.00 -GC6 C13 N12 C18 112.431 1.50 -GC6 N12 C13 C14 110.374 1.50 -GC6 N12 C13 H1 109.562 1.50 -GC6 N12 C13 H2 109.562 1.50 -GC6 C14 C13 H1 109.566 1.50 -GC6 C14 C13 H2 109.566 1.50 -GC6 H1 C13 H2 108.159 1.50 -GC6 C14 C15 C16 110.796 1.50 -GC6 C14 C15 H3 109.588 1.50 -GC6 C14 C15 H4 109.588 1.50 -GC6 C16 C15 H3 109.341 1.50 -GC6 C16 C15 H4 109.341 1.50 -GC6 H3 C15 H4 108.076 1.50 -GC6 C21 C20 C19 119.118 1.50 -GC6 C21 C20 H5 120.655 1.50 -GC6 C19 C20 H5 120.227 1.50 -GC6 C22 C21 C20 120.908 1.50 -GC6 C22 C21 H6 119.607 1.50 -GC6 C20 C21 H6 119.485 1.50 -GC6 C23 C22 C32 120.041 1.50 -GC6 C23 C22 C21 119.518 1.50 -GC6 C32 C22 C21 120.441 1.50 -GC6 C25 C24 C23 176.950 1.93 -GC6 C29 C28 C27 111.300 1.50 -GC6 C29 C28 H7 109.386 1.50 -GC6 C29 C28 H8 109.386 1.50 -GC6 C27 C28 H7 109.417 1.50 -GC6 C27 C28 H8 109.417 1.50 -GC6 H7 C28 H8 108.036 1.50 -GC6 N3 C2 N1 118.301 1.50 -GC6 N3 C2 N34 123.685 1.50 -GC6 N1 C2 N34 118.014 1.50 -GC6 N3 C4 C5 122.181 1.50 -GC6 N3 C4 H9 118.744 1.50 -GC6 C5 C4 H9 119.074 1.50 -GC6 C4 C5 C6 118.140 1.50 -GC6 C4 C5 H10 120.630 1.50 -GC6 C6 C5 H10 121.230 1.50 -GC6 C5 C6 N34 122.736 1.50 -GC6 C5 C6 N7 122.287 1.50 -GC6 N34 C6 N7 114.977 1.50 -GC6 N7 C8 C9 108.723 2.35 -GC6 N7 C8 H11 124.521 1.79 -GC6 C9 C8 H11 126.756 1.50 -GC6 C8 C9 C19 107.417 1.50 -GC6 C8 C9 C10 126.843 3.00 -GC6 C19 C9 C10 125.740 3.00 -GC6 C13 C14 C15 110.340 1.50 -GC6 C13 C14 H12 109.380 1.50 -GC6 C13 C14 H13 109.380 1.50 -GC6 C15 C14 H12 109.460 1.50 -GC6 C15 C14 H13 109.460 1.50 -GC6 H12 C14 H13 108.022 1.50 -GC6 C18 C16 C15 109.934 1.50 -GC6 C18 C16 N17 111.865 2.42 -GC6 C18 C16 H14 107.779 1.50 -GC6 C15 C16 N17 110.671 1.99 -GC6 C15 C16 H14 107.655 1.50 -GC6 N17 C16 H14 108.113 1.50 -GC6 N12 C18 C16 110.258 1.51 -GC6 N12 C18 H15 109.562 1.50 -GC6 N12 C18 H16 109.562 1.50 -GC6 C16 C18 H15 109.534 1.50 -GC6 C16 C18 H16 109.534 1.50 -GC6 H15 C18 H16 108.200 1.50 -GC6 C33 C19 C20 118.947 1.50 -GC6 C33 C19 C9 107.760 1.50 -GC6 C20 C19 C9 133.294 1.50 -GC6 C24 C23 C22 177.856 1.50 -GC6 C31 C25 C27 109.940 1.50 -GC6 C31 C25 C24 110.386 1.50 -GC6 C31 C25 O26 108.450 1.98 -GC6 C27 C25 C24 110.386 1.50 -GC6 C27 C25 O26 108.450 1.98 -GC6 C24 C25 O26 110.081 1.50 -GC6 C28 C27 C25 111.486 1.50 -GC6 C28 C27 H17 109.231 1.50 -GC6 C28 C27 H18 109.231 1.50 -GC6 C25 C27 H17 108.060 1.50 -GC6 C25 C27 H18 108.060 1.50 -GC6 H17 C27 H18 107.751 1.50 -GC6 C30 C29 C28 111.038 1.50 -GC6 C30 C29 H19 109.386 1.50 -GC6 C30 C29 H20 109.386 1.50 -GC6 C28 C29 H19 109.386 1.50 -GC6 C28 C29 H20 109.386 1.50 -GC6 H19 C29 H20 108.036 1.50 -GC6 C29 C30 C31 111.300 1.50 -GC6 C29 C30 H21 109.386 1.50 -GC6 C29 C30 H22 109.386 1.50 -GC6 C31 C30 H21 109.417 1.50 -GC6 C31 C30 H22 109.417 1.50 -GC6 H21 C30 H22 108.036 1.50 -GC6 C30 C31 C25 111.486 1.50 -GC6 C30 C31 H23 109.231 1.50 -GC6 C30 C31 H24 109.231 1.50 -GC6 C25 C31 H23 108.060 1.50 -GC6 C25 C31 H24 108.060 1.50 -GC6 H23 C31 H24 107.751 1.50 -GC6 C22 C32 C33 118.954 1.50 -GC6 C22 C32 H25 120.287 1.50 -GC6 C33 C32 H25 120.759 1.50 -GC6 C32 C33 N7 130.473 1.50 -GC6 C32 C33 C19 121.633 1.50 -GC6 N7 C33 C19 107.894 1.50 -GC6 C2 N1 H26 119.826 1.50 -GC6 C2 N1 H27 119.826 1.50 -GC6 H26 N1 H27 120.348 1.96 -GC6 C4 N3 C2 115.533 1.50 -GC6 C6 N7 C33 127.142 1.89 -GC6 C6 N7 C8 124.652 1.50 -GC6 C33 N7 C8 108.206 1.50 -GC6 C16 N17 H28 109.984 3.00 -GC6 C16 N17 H29 109.984 3.00 -GC6 H28 N17 H29 108.673 3.00 -GC6 C2 N34 C6 117.725 1.50 -GC6 C25 O26 H31 108.409 2.31 +GC6 C9 C10 O11 120.298 3.00 +GC6 C9 C10 N12 118.024 3.00 +GC6 O11 C10 N12 121.677 1.50 +GC6 C10 N12 C13 123.331 3.00 +GC6 C10 N12 C18 123.331 3.00 +GC6 C13 N12 C18 113.337 1.60 +GC6 N12 C13 C14 110.432 1.50 +GC6 N12 C13 H1 109.676 1.50 +GC6 N12 C13 H2 109.676 1.50 +GC6 C14 C13 H1 109.570 1.50 +GC6 C14 C13 H2 109.570 1.50 +GC6 H1 C13 H2 108.220 1.50 +GC6 C14 C15 C16 110.633 1.80 +GC6 C14 C15 H3 109.683 1.50 +GC6 C14 C15 H4 109.683 1.50 +GC6 C16 C15 H3 109.460 1.50 +GC6 C16 C15 H4 109.460 1.50 +GC6 H3 C15 H4 108.064 1.50 +GC6 C21 C20 C19 119.147 1.50 +GC6 C21 C20 H5 120.505 1.50 +GC6 C19 C20 H5 120.348 1.50 +GC6 C22 C21 C20 120.950 1.50 +GC6 C22 C21 H6 119.578 1.50 +GC6 C20 C21 H6 119.472 1.50 +GC6 C23 C22 C32 120.115 1.50 +GC6 C23 C22 C21 119.047 1.95 +GC6 C32 C22 C21 120.839 1.50 +GC6 C25 C24 C23 180.000 3.00 +GC6 C29 C28 C27 111.235 1.50 +GC6 C29 C28 H7 109.360 1.50 +GC6 C29 C28 H8 109.360 1.50 +GC6 C27 C28 H7 109.422 1.50 +GC6 C27 C28 H8 109.422 1.50 +GC6 H7 C28 H8 108.037 1.50 +GC6 N3 C2 N1 117.970 1.50 +GC6 N3 C2 N34 124.315 2.05 +GC6 N1 C2 N34 117.715 1.84 +GC6 N3 C4 C5 122.697 1.50 +GC6 N3 C4 H9 118.288 1.50 +GC6 C5 C4 H9 119.014 1.78 +GC6 C4 C5 C6 116.925 1.50 +GC6 C4 C5 H10 122.190 1.50 +GC6 C6 C5 H10 120.885 1.50 +GC6 C5 C6 N34 123.355 1.50 +GC6 C5 C6 N7 121.503 1.50 +GC6 N34 C6 N7 115.141 1.50 +GC6 N7 C8 C9 109.845 1.50 +GC6 N7 C8 H11 124.438 2.62 +GC6 C9 C8 H11 125.717 1.50 +GC6 C8 C9 C19 107.134 1.50 +GC6 C8 C9 C10 127.480 3.00 +GC6 C19 C9 C10 125.386 3.00 +GC6 C13 C14 C15 110.289 1.78 +GC6 C13 C14 H12 109.342 1.50 +GC6 C13 C14 H13 109.342 1.50 +GC6 C15 C14 H12 109.322 1.50 +GC6 C15 C14 H13 109.322 1.50 +GC6 H12 C14 H13 107.996 1.76 +GC6 C18 C16 C15 109.591 1.50 +GC6 C18 C16 N17 111.791 3.00 +GC6 C18 C16 H14 108.243 1.74 +GC6 C15 C16 N17 110.542 1.50 +GC6 C15 C16 H14 108.171 1.50 +GC6 N17 C16 H14 108.172 1.50 +GC6 N12 C18 C16 110.562 3.00 +GC6 N12 C18 H15 109.503 1.50 +GC6 N12 C18 H16 109.503 1.50 +GC6 C16 C18 H15 109.302 1.50 +GC6 C16 C18 H16 109.302 1.50 +GC6 H15 C18 H16 108.638 1.50 +GC6 C33 C19 C20 119.355 1.50 +GC6 C33 C19 C9 107.214 1.50 +GC6 C20 C19 C9 133.431 2.09 +GC6 C24 C23 C22 180.000 3.00 +GC6 C31 C25 C27 109.820 1.50 +GC6 C31 C25 C24 110.216 1.50 +GC6 C31 C25 O26 108.556 3.00 +GC6 C27 C25 C24 110.216 1.50 +GC6 C27 C25 O26 108.556 3.00 +GC6 C24 C25 O26 109.852 1.94 +GC6 C28 C27 C25 111.934 1.50 +GC6 C28 C27 H17 109.170 1.50 +GC6 C28 C27 H18 109.170 1.50 +GC6 C25 C27 H17 108.828 1.50 +GC6 C25 C27 H18 108.828 1.50 +GC6 H17 C27 H18 107.787 1.50 +GC6 C30 C29 C28 111.147 2.99 +GC6 C30 C29 H19 109.360 1.50 +GC6 C30 C29 H20 109.360 1.50 +GC6 C28 C29 H19 109.360 1.50 +GC6 C28 C29 H20 109.360 1.50 +GC6 H19 C29 H20 108.037 1.50 +GC6 C29 C30 C31 111.235 1.50 +GC6 C29 C30 H21 109.360 1.50 +GC6 C29 C30 H22 109.360 1.50 +GC6 C31 C30 H21 109.422 1.50 +GC6 C31 C30 H22 109.422 1.50 +GC6 H21 C30 H22 108.037 1.50 +GC6 C30 C31 C25 111.934 1.50 +GC6 C30 C31 H23 109.170 1.50 +GC6 C30 C31 H24 109.170 1.50 +GC6 C25 C31 H23 108.828 1.50 +GC6 C25 C31 H24 108.828 1.50 +GC6 H23 C31 H24 107.787 1.50 +GC6 C22 C32 C33 118.444 1.50 +GC6 C22 C32 H25 120.722 1.50 +GC6 C33 C32 H25 120.834 1.50 +GC6 C32 C33 N7 131.026 1.50 +GC6 C32 C33 C19 121.265 1.50 +GC6 N7 C33 C19 107.709 1.50 +GC6 C2 N1 H26 119.879 3.00 +GC6 C2 N1 H27 119.879 3.00 +GC6 H26 N1 H27 120.242 3.00 +GC6 C4 N3 C2 116.063 1.50 +GC6 C6 N7 C33 126.979 2.30 +GC6 C6 N7 C8 124.922 1.57 +GC6 C33 N7 C8 108.099 1.50 +GC6 C16 N17 H28 109.379 3.00 +GC6 C16 N17 H29 109.379 3.00 +GC6 H28 N17 H29 108.175 3.00 +GC6 C2 N34 C6 116.644 1.50 +GC6 C25 O26 H31 110.786 3.00 loop_ _chem_comp_tor.comp_id @@ -303,42 +373,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -GC6 sp2_sp2_15 O11 C10 N12 C13 0.000 5.0 2 -GC6 sp2_sp2_11 O11 C10 C9 C8 0.000 5.0 2 -GC6 const_37 N3 C4 C5 C6 0.000 10.0 2 -GC6 const_35 C5 C4 N3 C2 0.000 10.0 2 -GC6 const_41 C4 C5 C6 N34 0.000 10.0 2 -GC6 sp2_sp2_5 C5 C6 N7 C33 180.000 5.0 2 -GC6 const_45 C5 C6 N34 C2 0.000 10.0 2 -GC6 const_50 N7 C8 C9 C10 180.000 10.0 2 -GC6 const_22 C9 C8 N7 C6 180.000 10.0 2 -GC6 const_30 C33 C19 C9 C10 180.000 10.0 2 -GC6 sp3_sp3_31 N17 C16 C18 N12 -60.000 10.0 3 -GC6 sp3_sp3_94 C18 C16 N17 H28 180.000 10.0 3 -GC6 const_17 C20 C19 C33 C32 0.000 10.0 2 -GC6 sp2_sp3_10 C10 N12 C18 C16 180.000 10.0 6 -GC6 sp2_sp3_4 C10 N12 C13 C14 180.000 10.0 6 -GC6 sp3_sp3_79 C24 C25 C27 C28 180.000 10.0 3 -GC6 sp3_sp3_67 C24 C25 C31 C30 180.000 10.0 3 -GC6 sp3_sp3_92 C24 C25 O26 H31 60.000 10.0 3 -GC6 sp3_sp3_46 C28 C29 C30 C31 -60.000 10.0 3 -GC6 sp3_sp3_55 C29 C30 C31 C25 60.000 10.0 3 -GC6 const_14 C22 C32 C33 N7 180.000 10.0 2 -GC6 const_28 C32 C33 N7 C6 0.000 10.0 2 -GC6 sp3_sp3_1 N12 C13 C14 C15 -60.000 10.0 3 -GC6 sp3_sp3_10 C13 C14 C15 C16 60.000 10.0 3 -GC6 sp3_sp3_20 C14 C15 C16 N17 60.000 10.0 3 -GC6 const_53 C33 C19 C20 C21 0.000 10.0 2 -GC6 const_sp2_sp2_1 C19 C20 C21 C22 0.000 5.0 2 -GC6 const_sp2_sp2_6 C20 C21 C22 C23 180.000 5.0 2 -GC6 other_tor_2 C24 C23 C22 C32 90.000 10.0 1 -GC6 const_11 C23 C22 C32 C33 180.000 10.0 2 -GC6 other_tor_1 C22 C23 C24 C25 180.000 10.0 1 -GC6 sp3_sp3_82 C25 C27 C28 C29 180.000 10.0 3 -GC6 sp3_sp3_37 C27 C28 C29 C30 60.000 10.0 3 -GC6 sp2_sp2_1 N3 C2 N1 H26 180.000 5.0 2 -GC6 const_34 N1 C2 N3 C4 180.000 10.0 2 -GC6 const_48 N1 C2 N34 C6 180.000 10.0 2 +GC6 sp2_sp2_1 O11 C10 N12 C13 0.000 5.0 2 +GC6 sp2_sp2_2 O11 C10 C9 C8 0.000 5.0 2 +GC6 const_0 N3 C4 C5 C6 0.000 0.0 1 +GC6 const_1 C5 C4 N3 C2 0.000 0.0 1 +GC6 const_2 C4 C5 C6 N34 0.000 0.0 1 +GC6 sp2_sp2_3 C5 C6 N7 C33 180.000 5.0 2 +GC6 const_3 C5 C6 N34 C2 0.000 0.0 1 +GC6 const_4 N7 C8 C9 C10 180.000 0.0 1 +GC6 const_5 C9 C8 N7 C6 180.000 0.0 1 +GC6 const_6 C33 C19 C9 C10 180.000 0.0 1 +GC6 sp3_sp3_1 N17 C16 C18 N12 -60.000 10.0 3 +GC6 sp3_sp3_2 C18 C16 N17 H28 180.000 10.0 3 +GC6 const_7 C20 C19 C33 C32 0.000 0.0 1 +GC6 sp2_sp3_1 C10 N12 C18 C16 180.000 20.0 6 +GC6 sp2_sp3_2 C10 N12 C13 C14 180.000 20.0 6 +GC6 sp3_sp3_3 C24 C25 C27 C28 180.000 10.0 3 +GC6 sp3_sp3_4 C24 C25 C31 C30 180.000 10.0 3 +GC6 sp3_sp3_5 C24 C25 O26 H31 60.000 10.0 3 +GC6 sp3_sp3_6 C28 C29 C30 C31 -60.000 10.0 3 +GC6 sp3_sp3_7 C29 C30 C31 C25 60.000 10.0 3 +GC6 const_8 C22 C32 C33 N7 180.000 0.0 1 +GC6 const_9 C32 C33 N7 C6 0.000 0.0 1 +GC6 sp3_sp3_8 N12 C13 C14 C15 -60.000 10.0 3 +GC6 sp3_sp3_9 C13 C14 C15 C16 60.000 10.0 3 +GC6 sp3_sp3_10 C14 C15 C16 N17 60.000 10.0 3 +GC6 const_10 C33 C19 C20 C21 0.000 0.0 1 +GC6 const_11 C19 C20 C21 C22 0.000 0.0 1 +GC6 const_12 C20 C21 C22 C23 180.000 0.0 1 +GC6 const_13 C23 C22 C32 C33 180.000 0.0 1 +GC6 sp3_sp3_11 C25 C27 C28 C29 180.000 10.0 3 +GC6 sp3_sp3_12 C27 C28 C29 C30 60.000 10.0 3 +GC6 sp2_sp2_4 N3 C2 N1 H26 180.000 5.0 2 +GC6 const_14 N1 C2 N3 C4 180.000 0.0 1 +GC6 const_15 N1 C2 N34 C6 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -356,40 +424,85 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -GC6 plan-1 C10 0.020 -GC6 plan-1 C19 0.020 -GC6 plan-1 C20 0.020 -GC6 plan-1 C21 0.020 -GC6 plan-1 C22 0.020 -GC6 plan-1 C23 0.020 -GC6 plan-1 C32 0.020 -GC6 plan-1 C33 0.020 -GC6 plan-1 C6 0.020 -GC6 plan-1 C8 0.020 -GC6 plan-1 C9 0.020 -GC6 plan-1 H11 0.020 -GC6 plan-1 H25 0.020 -GC6 plan-1 H5 0.020 -GC6 plan-1 H6 0.020 -GC6 plan-1 N7 0.020 -GC6 plan-2 C2 0.020 -GC6 plan-2 C4 0.020 -GC6 plan-2 C5 0.020 -GC6 plan-2 C6 0.020 -GC6 plan-2 H10 0.020 -GC6 plan-2 H9 0.020 -GC6 plan-2 N1 0.020 -GC6 plan-2 N3 0.020 -GC6 plan-2 N34 0.020 -GC6 plan-2 N7 0.020 -GC6 plan-3 C10 0.020 -GC6 plan-3 C9 0.020 -GC6 plan-3 N12 0.020 -GC6 plan-3 O11 0.020 -GC6 plan-4 C2 0.020 -GC6 plan-4 H26 0.020 -GC6 plan-4 H27 0.020 -GC6 plan-4 N1 0.020 +GC6 plan-1 C2 0.020 +GC6 plan-1 C4 0.020 +GC6 plan-1 C5 0.020 +GC6 plan-1 C6 0.020 +GC6 plan-1 H10 0.020 +GC6 plan-1 H9 0.020 +GC6 plan-1 N1 0.020 +GC6 plan-1 N3 0.020 +GC6 plan-1 N34 0.020 +GC6 plan-1 N7 0.020 +GC6 plan-2 C10 0.020 +GC6 plan-2 C19 0.020 +GC6 plan-2 C20 0.020 +GC6 plan-2 C32 0.020 +GC6 plan-2 C33 0.020 +GC6 plan-2 C6 0.020 +GC6 plan-2 C8 0.020 +GC6 plan-2 C9 0.020 +GC6 plan-2 H11 0.020 +GC6 plan-2 N7 0.020 +GC6 plan-3 C19 0.020 +GC6 plan-3 C20 0.020 +GC6 plan-3 C21 0.020 +GC6 plan-3 C22 0.020 +GC6 plan-3 C23 0.020 +GC6 plan-3 C32 0.020 +GC6 plan-3 C33 0.020 +GC6 plan-3 C9 0.020 +GC6 plan-3 H25 0.020 +GC6 plan-3 H5 0.020 +GC6 plan-3 H6 0.020 +GC6 plan-3 N7 0.020 +GC6 plan-4 C10 0.020 +GC6 plan-4 C9 0.020 +GC6 plan-4 N12 0.020 +GC6 plan-4 O11 0.020 +GC6 plan-5 C10 0.020 +GC6 plan-5 C13 0.020 +GC6 plan-5 C18 0.020 +GC6 plan-5 N12 0.020 +GC6 plan-6 C2 0.020 +GC6 plan-6 H26 0.020 +GC6 plan-6 H27 0.020 +GC6 plan-6 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +GC6 ring-1 C2 YES +GC6 ring-1 C4 YES +GC6 ring-1 C5 YES +GC6 ring-1 C6 YES +GC6 ring-1 N3 YES +GC6 ring-1 N34 YES +GC6 ring-2 C8 YES +GC6 ring-2 C9 YES +GC6 ring-2 C19 YES +GC6 ring-2 C33 YES +GC6 ring-2 N7 YES +GC6 ring-3 N12 NO +GC6 ring-3 C13 NO +GC6 ring-3 C15 NO +GC6 ring-3 C14 NO +GC6 ring-3 C16 NO +GC6 ring-3 C18 NO +GC6 ring-4 C20 YES +GC6 ring-4 C21 YES +GC6 ring-4 C22 YES +GC6 ring-4 C19 YES +GC6 ring-4 C32 YES +GC6 ring-4 C33 YES +GC6 ring-5 C28 NO +GC6 ring-5 C25 NO +GC6 ring-5 C27 NO +GC6 ring-5 C29 NO +GC6 ring-5 C30 NO +GC6 ring-5 C31 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -397,19 +510,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -GC6 InChI InChI 1.03 InChI=1S/C26H30N6O2/c27-19-5-4-14-31(16-19)24(33)21-17-32(23-9-13-29-25(28)30-23)22-15-18(6-7-20(21)22)8-12-26(34)10-2-1-3-11-26/h6-7,9,13,15,17,19,34H,1-5,10-11,14,16,27H2,(H2,28,29,30)/t19-/m1/s1 -GC6 InChIKey InChI 1.03 DADSGHOHYQROCR-LJQANCHMSA-N -GC6 SMILES_CANONICAL CACTVS 3.385 N[C@@H]1CCCN(C1)C(=O)c2cn(c3ccnc(N)n3)c4cc(ccc24)C#CC5(O)CCCCC5 -GC6 SMILES CACTVS 3.385 N[CH]1CCCN(C1)C(=O)c2cn(c3ccnc(N)n3)c4cc(ccc24)C#CC5(O)CCCCC5 -GC6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc2c(cc1C#CC3(CCCCC3)O)n(cc2C(=O)N4CCC[C@H](C4)N)c5ccnc(n5)N -GC6 SMILES "OpenEye OEToolkits" 2.0.7 c1cc2c(cc1C#CC3(CCCCC3)O)n(cc2C(=O)N4CCCC(C4)N)c5ccnc(n5)N +GC6 InChI InChI 1.03 "InChI=1S/C26H30N6O2/c27-19-5-4-14-31(16-19)24(33)21-17-32(23-9-13-29-25(28)30-23)22-15-18(6-7-20(21)22)8-12-26(34)10-2-1-3-11-26/h6-7,9,13,15,17,19,34H,1-5,10-11,14,16,27H2,(H2,28,29,30)/t19-/m1/s1" +GC6 InChIKey InChI 1.03 DADSGHOHYQROCR-LJQANCHMSA-N +GC6 SMILES_CANONICAL CACTVS 3.385 "N[C@@H]1CCCN(C1)C(=O)c2cn(c3ccnc(N)n3)c4cc(ccc24)C#CC5(O)CCCCC5" +GC6 SMILES CACTVS 3.385 "N[CH]1CCCN(C1)C(=O)c2cn(c3ccnc(N)n3)c4cc(ccc24)C#CC5(O)CCCCC5" +GC6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C#CC3(CCCCC3)O)n(cc2C(=O)N4CCC[C@H](C4)N)c5ccnc(n5)N" +GC6 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C#CC3(CCCCC3)O)n(cc2C(=O)N4CCCC(C4)N)c5ccnc(n5)N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -GC6 acedrg 243 "dictionary generator" -GC6 acedrg_database 11 "data source" -GC6 rdkit 2017.03.2 "Chemoinformatics tool" -GC6 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GC6 acedrg 326 "dictionary generator" +GC6 acedrg_database 12 "data source" +GC6 rdkit 2023.03.3 "Chemoinformatics tool" +GC6 servalcat 0.4.120 'optimization tool' diff --git a/g/GCC.cif b/g/GCC.cif index 58e9839e8..4e38873da 100644 --- a/g/GCC.cif +++ b/g/GCC.cif @@ -13,155 +13,225 @@ data_comp_GCC loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -GCC C10 C CR6 0 -12.087 15.511 -6.209 -GCC C17 C CR56 0 -13.836 17.144 -7.059 -GCC C20 C CSP 0 -17.519 16.683 -6.768 -GCC C21 C CSP 0 -18.587 16.242 -6.458 -GCC C22 C CT 0 -19.875 15.647 -6.026 -GCC C24 C CH2 0 -19.637 14.255 -5.412 -GCC C26 C CH2 0 -21.570 14.567 -3.832 -GCC C28 C CH2 0 -20.561 16.560 -4.993 -GCC C1 C CH3 0 -11.727 23.769 -11.496 -GCC C2 C CH1 0 -11.713 22.271 -11.226 -GCC C3 C CH2 0 -12.288 21.921 -9.871 -GCC C5 C C 0 -11.819 19.884 -8.523 -GCC C7 C CR5 0 -12.363 18.686 -7.905 -GCC C8 C CR15 0 -11.661 17.660 -7.355 -GCC C11 C CR16 0 -10.969 14.800 -6.629 -GCC C12 C CR16 0 -10.641 13.657 -5.923 -GCC C14 C CR6 0 -12.427 13.985 -4.513 -GCC C18 C CR16 0 -15.065 16.570 -6.742 -GCC C19 C CR6 0 -16.235 17.248 -7.087 -GCC C25 C CH2 0 -20.912 13.646 -4.846 -GCC C27 C CH2 0 -21.831 15.942 -4.424 -GCC C29 C CR16 0 -16.167 18.488 -7.742 -GCC C30 C CR16 0 -14.947 19.059 -8.057 -GCC C31 C CR56 0 -13.763 18.390 -7.716 -GCC C32 C CH2 0 -13.047 19.760 -10.714 -GCC C33 C CH2 0 -12.484 20.107 -12.077 -GCC N4 N NR6 0 -12.315 20.466 -9.649 -GCC N9 N NR5 0 -12.519 16.707 -6.842 -GCC N13 N NRD6 0 -11.353 13.234 -4.869 -GCC N15 N NH2 0 -13.155 13.588 -3.467 -GCC N16 N NRD6 0 -12.802 15.119 -5.149 -GCC N34 N NT1 0 -12.456 21.561 -12.281 -GCC O6 O O 0 -10.923 20.443 -7.891 -GCC O23 O OH1 0 -20.754 15.510 -7.153 -GCC H1 H H 0 -19.263 13.654 -6.121 -GCC H2 H H 0 -18.954 14.342 -4.685 -GCC H3 H H 0 -20.988 14.656 -3.047 -GCC H4 H H 0 -22.419 14.174 -3.537 -GCC H5 H H 0 -20.780 17.432 -5.435 -GCC H6 H H 0 -19.913 16.742 -4.250 -GCC H7 H H 0 -11.253 24.231 -10.785 -GCC H8 H H 0 -12.645 24.085 -11.529 -GCC H9 H H 0 -11.293 23.951 -12.345 -GCC H10 H H 0 -10.778 21.955 -11.245 -GCC H11 H H 0 -11.763 22.356 -9.183 -GCC H12 H H 0 -13.192 22.265 -9.814 -GCC H13 H H 0 -10.722 17.584 -7.326 -GCC H14 H H 0 -10.454 15.077 -7.368 -GCC H15 H H 0 -9.891 13.153 -6.194 -GCC H16 H H 0 -15.114 15.734 -6.299 -GCC H17 H H 0 -20.699 12.789 -4.415 -GCC H18 H H 0 -21.542 13.468 -5.579 -GCC H19 H H 0 -22.194 16.532 -3.726 -GCC H20 H H 0 -22.504 15.867 -5.136 -GCC H21 H H 0 -16.969 18.941 -7.972 -GCC H22 H H 0 -14.910 19.890 -8.497 -GCC H23 H H 0 -12.986 18.794 -10.579 -GCC H24 H H 0 -13.992 20.010 -10.680 -GCC H25 H H 0 -13.030 19.697 -12.766 -GCC H26 H H 0 -11.585 19.754 -12.156 -GCC H27 H H 0 -12.788 13.097 -2.839 -GCC H28 H H 0 -14.002 13.816 -3.411 -GCC H29 H H 0 -12.085 21.739 -13.060 -GCC H31 H H 0 -20.392 15.004 -7.732 +GCC C10 C1 C CR6 0 -12.087 15.495 -6.291 +GCC C17 C2 C CR56 0 -13.887 17.140 -7.047 +GCC C20 C3 C CSP 0 -17.550 16.673 -6.606 +GCC C21 C4 C CSP 0 -18.608 16.202 -6.299 +GCC C22 C5 C CT 0 -19.918 15.620 -5.919 +GCC C24 C6 C CH2 0 -19.702 14.204 -5.350 +GCC C26 C7 C CH2 0 -21.618 14.518 -3.720 +GCC C28 C8 C CH2 0 -20.594 16.535 -4.881 +GCC C1 C9 C CH3 0 -11.384 23.804 -11.486 +GCC C2 C10 C CH1 0 -11.549 22.310 -11.233 +GCC C3 C11 C CH2 0 -12.206 21.975 -9.878 +GCC C5 C12 C C 0 -11.844 19.852 -8.644 +GCC C7 C13 C CR5 0 -12.460 18.699 -7.945 +GCC C8 C14 C CR15 0 -11.741 17.649 -7.475 +GCC C11 C15 C CR16 0 -10.882 14.909 -6.651 +GCC C12 C16 C CR16 0 -10.528 13.755 -5.982 +GCC C14 C17 C CR6 0 -12.403 13.896 -4.682 +GCC C18 C18 C CR16 0 -15.100 16.568 -6.672 +GCC C19 C19 C CR6 0 -16.280 17.240 -6.973 +GCC C25 C20 C CH2 0 -20.959 13.590 -4.748 +GCC C27 C21 C CH2 0 -21.856 15.940 -4.270 +GCC C29 C22 C CR16 0 -16.247 18.481 -7.635 +GCC C30 C23 C CR16 0 -15.050 19.051 -7.996 +GCC C31 C24 C CR56 0 -13.853 18.378 -7.723 +GCC C32 C25 C CH2 0 -13.157 19.900 -10.788 +GCC C33 C26 C CH2 0 -12.583 20.239 -12.152 +GCC N4 N1 N NH0 0 -12.356 20.519 -9.717 +GCC N9 N2 N NH0 0 -12.555 16.708 -6.879 +GCC N13 N3 N N20 0 -11.272 13.235 -4.990 +GCC N15 N4 N NH2 0 -13.170 13.400 -3.692 +GCC N16 N5 N N20 0 -12.819 15.022 -5.283 +GCC N34 N6 N N31 0 -12.351 21.694 -12.320 +GCC O6 O1 O O 0 -10.759 20.183 -8.154 +GCC O23 O2 O OH1 0 -20.758 15.577 -7.085 +GCC H1 H1 H H 0 -19.003 14.243 -4.662 +GCC H2 H2 H H 0 -19.377 13.624 -6.070 +GCC H3 H3 H H 0 -21.046 14.573 -2.923 +GCC H4 H4 H H 0 -22.478 14.133 -3.446 +GCC H5 H5 H H 0 -20.819 17.385 -5.313 +GCC H6 H6 H H 0 -19.952 16.728 -4.164 +GCC H7 H7 H H 0 -10.842 24.197 -10.781 +GCC H8 H8 H H 0 -12.258 24.231 -11.498 +GCC H9 H9 H H 0 -10.946 23.940 -12.343 +GCC H10 H10 H H 0 -10.650 21.892 -11.235 +GCC H11 H11 H H 0 -13.085 22.401 -9.827 +GCC H12 H12 H H 0 -11.660 22.338 -9.156 +GCC H13 H13 H H 0 -10.798 17.593 -7.486 +GCC H14 H14 H H 0 -10.377 15.245 -7.331 +GCC H15 H15 H H 0 -9.727 13.313 -6.222 +GCC H16 H16 H H 0 -15.128 15.737 -6.236 +GCC H17 H17 H H 0 -20.730 12.748 -4.318 +GCC H18 H18 H H 0 -21.595 13.399 -5.460 +GCC H19 H19 H H 0 -22.555 15.908 -4.946 +GCC H20 H20 H H 0 -22.165 16.514 -3.548 +GCC H21 H21 H H 0 -17.053 18.928 -7.831 +GCC H22 H22 H H 0 -15.037 19.881 -8.440 +GCC H23 H23 H H 0 -13.165 18.927 -10.675 +GCC H24 H24 H H 0 -14.085 20.218 -10.733 +GCC H25 H25 H H 0 -11.744 19.754 -12.278 +GCC H26 H26 H H 0 -13.200 19.927 -12.844 +GCC H27 H27 H H 0 -12.933 12.665 -3.273 +GCC H28 H28 H H 0 -13.912 13.809 -3.458 +GCC H29 H29 H H 0 -13.119 22.115 -12.452 +GCC H31 H31 H H 0 -20.402 15.167 -7.739 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GCC C10 C[6a](N[5a]C[5a,6a]C[5a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,1|N<3>,2|H<1>,3|C<3>} +GCC C17 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<2>,1|N<2>,2|H<1>,3|C<3>} +GCC C20 C(C[6a]C[6a]2)(CC[6]) +GCC C21 C(C[6]C[6]2O)(CC[6a]) +GCC C22 C[6](C[6]C[6]HH)2(CC)(OH){1|C<4>,4|H<1>} +GCC C24 C[6](C[6]C[6]CO)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>} +GCC C26 C[6](C[6]C[6]HH)2(H)2{1|C<4>,4|H<1>} +GCC C28 C[6](C[6]C[6]CO)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>} +GCC C1 C(C[6]C[6]N[6]H)(H)3 +GCC C2 C[6](C[6]N[6]HH)(N[6]C[6]H)(CH3)(H){1|C<3>,1|C<4>,2|H<1>} +GCC C3 C[6](C[6]N[6]CH)(N[6]C[6]C)(H)2{1|C<4>,3|H<1>} +GCC C5 C(C[5a]C[5a,6a]C[5a])(N[6]C[6]2)(O) +GCC C7 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[6]O){1|H<1>,3|C<3>} +GCC C8 C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H){1|N<2>,3|C<3>} +GCC C11 C[6a](C[6a]N[5a]N[6a])(C[6a]N[6a]H)(H){3|C<3>} +GCC C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|N<2>,2|N<3>} +GCC C14 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|H<1>,1|N<3>} +GCC C18 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|H<1>,4|C<3>} +GCC C19 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC){1|C<3>,1|H<1>,1|N<3>} +GCC C25 C[6](C[6]C[6]HH)2(H)2{1|C<2>,1|C<4>,1|O<2>,2|H<1>} +GCC C27 C[6](C[6]C[6]HH)2(H)2{1|C<2>,1|C<4>,1|O<2>,2|H<1>} +GCC C29 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +GCC C30 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|C<2>,1|N<3>,3|C<3>} +GCC C31 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>} +GCC C32 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<4>,3|H<1>} +GCC C33 C[6](C[6]N[6]HH)(N[6]C[6]H)(H)2{1|C<3>,1|H<1>,2|C<4>} +GCC N4 N[6](C[6]C[6]HH)2(CC[5a]O){1|C<4>,1|N<3>,3|H<1>} +GCC N9 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H){2|H<1>,5|C<3>} +GCC N13 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){1|C<3>,1|H<1>} +GCC N15 N(C[6a]N[6a]2)(H)2 +GCC N16 N[6a](C[6a]C[6a]N[5a])(C[6a]N[6a]N){1|H<1>,3|C<3>} +GCC N34 N[6](C[6]C[6]CH)(C[6]C[6]HH)(H){1|N<3>,4|H<1>} +GCC O6 O(CC[5a]N[6]) +GCC O23 O(C[6]C[6]2C)(H) +GCC H1 H(C[6]C[6]2H) +GCC H2 H(C[6]C[6]2H) +GCC H3 H(C[6]C[6]2H) +GCC H4 H(C[6]C[6]2H) +GCC H5 H(C[6]C[6]2H) +GCC H6 H(C[6]C[6]2H) +GCC H7 H(CC[6]HH) +GCC H8 H(CC[6]HH) +GCC H9 H(CC[6]HH) +GCC H10 H(C[6]C[6]N[6]C) +GCC H11 H(C[6]C[6]N[6]H) +GCC H12 H(C[6]C[6]N[6]H) +GCC H13 H(C[5a]C[5a]N[5a]) +GCC H14 H(C[6a]C[6a]2) +GCC H15 H(C[6a]C[6a]N[6a]) +GCC H16 H(C[6a]C[5a,6a]C[6a]) +GCC H17 H(C[6]C[6]2H) +GCC H18 H(C[6]C[6]2H) +GCC H19 H(C[6]C[6]2H) +GCC H20 H(C[6]C[6]2H) +GCC H21 H(C[6a]C[6a]2) +GCC H22 H(C[6a]C[5a,6a]C[6a]) +GCC H23 H(C[6]C[6]N[6]H) +GCC H24 H(C[6]C[6]N[6]H) +GCC H25 H(C[6]C[6]N[6]H) +GCC H26 H(C[6]C[6]N[6]H) +GCC H27 H(NC[6a]H) +GCC H28 H(NC[6a]H) +GCC H29 H(N[6]C[6]2) +GCC H31 H(OC[6]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -GCC C33 N34 SINGLE n 1.466 0.0138 1.466 0.0138 -GCC C2 N34 SINGLE n 1.472 0.0100 1.472 0.0100 -GCC C1 C2 SINGLE n 1.523 0.0100 1.523 0.0100 -GCC C32 C33 SINGLE n 1.512 0.0100 1.512 0.0100 -GCC C2 C3 SINGLE n 1.512 0.0108 1.512 0.0108 -GCC C32 N4 SINGLE n 1.466 0.0100 1.466 0.0100 -GCC C3 N4 SINGLE n 1.465 0.0100 1.465 0.0100 -GCC C5 N4 SINGLE n 1.343 0.0147 1.343 0.0147 -GCC C5 O6 DOUBLE n 1.228 0.0115 1.228 0.0115 -GCC C5 C7 SINGLE n 1.442 0.0200 1.442 0.0200 -GCC C29 C30 SINGLE y 1.378 0.0116 1.378 0.0116 +GCC C33 N34 SINGLE n 1.468 0.0147 1.468 0.0147 +GCC C2 N34 SINGLE n 1.475 0.0100 1.475 0.0100 +GCC C1 C2 SINGLE n 1.520 0.0100 1.520 0.0100 +GCC C32 C33 SINGLE n 1.514 0.0100 1.514 0.0100 +GCC C2 C3 SINGLE n 1.530 0.0136 1.530 0.0136 +GCC C32 N4 SINGLE n 1.462 0.0100 1.462 0.0100 +GCC C3 N4 SINGLE n 1.461 0.0100 1.461 0.0100 +GCC C5 N4 SINGLE n 1.352 0.0100 1.352 0.0100 +GCC C5 O6 DOUBLE n 1.233 0.0100 1.233 0.0100 +GCC C5 C7 SINGLE n 1.451 0.0195 1.451 0.0195 +GCC C29 C30 SINGLE y 1.375 0.0100 1.375 0.0100 GCC C30 C31 DOUBLE y 1.398 0.0100 1.398 0.0100 -GCC C7 C31 SINGLE y 1.445 0.0100 1.445 0.0100 -GCC C7 C8 DOUBLE y 1.358 0.0100 1.358 0.0100 -GCC C19 C29 DOUBLE y 1.399 0.0124 1.399 0.0124 -GCC C17 C31 SINGLE y 1.409 0.0100 1.409 0.0100 -GCC C8 N9 SINGLE y 1.377 0.0100 1.377 0.0100 -GCC C20 C19 SINGLE n 1.439 0.0120 1.439 0.0120 -GCC C18 C19 SINGLE y 1.392 0.0107 1.392 0.0107 -GCC C17 N9 SINGLE y 1.400 0.0100 1.400 0.0100 +GCC C7 C31 SINGLE y 1.445 0.0100 1.445 0.0100 +GCC C7 C8 DOUBLE y 1.355 0.0100 1.355 0.0100 +GCC C19 C29 DOUBLE y 1.410 0.0100 1.410 0.0100 +GCC C17 C31 SINGLE y 1.408 0.0100 1.408 0.0100 +GCC C8 N9 SINGLE y 1.374 0.0100 1.374 0.0100 +GCC C20 C19 SINGLE n 1.438 0.0102 1.438 0.0102 +GCC C18 C19 SINGLE y 1.392 0.0100 1.392 0.0100 +GCC C17 N9 SINGLE y 1.396 0.0146 1.396 0.0146 GCC C17 C18 DOUBLE y 1.389 0.0100 1.389 0.0100 GCC C22 O23 SINGLE n 1.435 0.0100 1.435 0.0100 -GCC C20 C21 TRIPLE n 1.196 0.0100 1.196 0.0100 -GCC C10 N9 SINGLE n 1.415 0.0100 1.415 0.0100 +GCC C20 C21 TRIPLE n 1.199 0.0114 1.199 0.0114 +GCC C10 N9 SINGLE n 1.415 0.0100 1.415 0.0100 GCC C21 C22 SINGLE n 1.482 0.0100 1.482 0.0100 -GCC C22 C24 SINGLE n 1.538 0.0100 1.538 0.0100 -GCC C24 C25 SINGLE n 1.520 0.0100 1.520 0.0100 -GCC C10 C11 DOUBLE y 1.384 0.0160 1.384 0.0160 -GCC C11 C12 SINGLE y 1.375 0.0149 1.375 0.0149 -GCC C10 N16 SINGLE y 1.333 0.0118 1.333 0.0118 -GCC C22 C28 SINGLE n 1.538 0.0100 1.538 0.0100 -GCC C26 C25 SINGLE n 1.516 0.0136 1.516 0.0136 -GCC C12 N13 DOUBLE y 1.335 0.0100 1.335 0.0100 -GCC C14 N16 DOUBLE y 1.348 0.0101 1.348 0.0101 -GCC C14 N13 SINGLE y 1.352 0.0100 1.352 0.0100 -GCC C14 N15 SINGLE n 1.334 0.0100 1.334 0.0100 -GCC C28 C27 SINGLE n 1.520 0.0100 1.520 0.0100 -GCC C26 C27 SINGLE n 1.516 0.0136 1.516 0.0136 -GCC C24 H1 SINGLE n 1.089 0.0100 1.002 0.0200 -GCC C24 H2 SINGLE n 1.089 0.0100 1.002 0.0200 -GCC C26 H3 SINGLE n 1.089 0.0100 0.981 0.0138 -GCC C26 H4 SINGLE n 1.089 0.0100 0.981 0.0138 -GCC C28 H5 SINGLE n 1.089 0.0100 1.002 0.0200 -GCC C28 H6 SINGLE n 1.089 0.0100 1.002 0.0200 -GCC C1 H7 SINGLE n 1.089 0.0100 0.971 0.0171 -GCC C1 H8 SINGLE n 1.089 0.0100 0.971 0.0171 -GCC C1 H9 SINGLE n 1.089 0.0100 0.971 0.0171 -GCC C2 H10 SINGLE n 1.089 0.0100 0.987 0.0115 -GCC C3 H11 SINGLE n 1.089 0.0100 0.969 0.0100 -GCC C3 H12 SINGLE n 1.089 0.0100 0.969 0.0100 -GCC C8 H13 SINGLE n 1.082 0.0130 0.942 0.0100 -GCC C11 H14 SINGLE n 1.082 0.0130 0.943 0.0168 -GCC C12 H15 SINGLE n 1.082 0.0130 0.944 0.0200 -GCC C18 H16 SINGLE n 1.082 0.0130 0.949 0.0200 -GCC C25 H17 SINGLE n 1.089 0.0100 0.983 0.0100 -GCC C25 H18 SINGLE n 1.089 0.0100 0.983 0.0100 -GCC C27 H19 SINGLE n 1.089 0.0100 0.983 0.0100 -GCC C27 H20 SINGLE n 1.089 0.0100 0.983 0.0100 -GCC C29 H21 SINGLE n 1.082 0.0130 0.950 0.0200 -GCC C30 H22 SINGLE n 1.082 0.0130 0.942 0.0182 -GCC C32 H23 SINGLE n 1.089 0.0100 0.978 0.0161 -GCC C32 H24 SINGLE n 1.089 0.0100 0.978 0.0161 -GCC C33 H25 SINGLE n 1.089 0.0100 0.970 0.0100 -GCC C33 H26 SINGLE n 1.089 0.0100 0.970 0.0100 -GCC N15 H27 SINGLE n 1.016 0.0100 0.877 0.0200 -GCC N15 H28 SINGLE n 1.016 0.0100 0.877 0.0200 -GCC N34 H29 SINGLE n 1.036 0.0160 0.881 0.0200 -GCC O23 H31 SINGLE n 0.970 0.0120 0.848 0.0200 +GCC C22 C24 SINGLE n 1.532 0.0100 1.532 0.0100 +GCC C24 C25 SINGLE n 1.517 0.0101 1.517 0.0101 +GCC C10 C11 DOUBLE y 1.384 0.0100 1.384 0.0100 +GCC C11 C12 SINGLE y 1.381 0.0102 1.381 0.0102 +GCC C10 N16 SINGLE y 1.331 0.0100 1.331 0.0100 +GCC C22 C28 SINGLE n 1.532 0.0100 1.532 0.0100 +GCC C26 C25 SINGLE n 1.515 0.0198 1.515 0.0198 +GCC C12 N13 DOUBLE y 1.346 0.0100 1.346 0.0100 +GCC C14 N16 DOUBLE y 1.341 0.0100 1.341 0.0100 +GCC C14 N13 SINGLE y 1.345 0.0100 1.345 0.0100 +GCC C14 N15 SINGLE n 1.346 0.0100 1.346 0.0100 +GCC C28 C27 SINGLE n 1.517 0.0101 1.517 0.0101 +GCC C26 C27 SINGLE n 1.524 0.0200 1.524 0.0200 +GCC C24 H1 SINGLE n 1.092 0.0100 0.980 0.0175 +GCC C24 H2 SINGLE n 1.092 0.0100 0.980 0.0175 +GCC C26 H3 SINGLE n 1.092 0.0100 0.982 0.0143 +GCC C26 H4 SINGLE n 1.092 0.0100 0.982 0.0143 +GCC C28 H5 SINGLE n 1.092 0.0100 0.980 0.0175 +GCC C28 H6 SINGLE n 1.092 0.0100 0.980 0.0175 +GCC C1 H7 SINGLE n 1.092 0.0100 0.972 0.0143 +GCC C1 H8 SINGLE n 1.092 0.0100 0.972 0.0143 +GCC C1 H9 SINGLE n 1.092 0.0100 0.972 0.0143 +GCC C2 H10 SINGLE n 1.092 0.0100 0.991 0.0170 +GCC C3 H11 SINGLE n 1.092 0.0100 0.975 0.0171 +GCC C3 H12 SINGLE n 1.092 0.0100 0.975 0.0171 +GCC C8 H13 SINGLE n 1.085 0.0150 0.945 0.0200 +GCC C11 H14 SINGLE n 1.085 0.0150 0.912 0.0200 +GCC C12 H15 SINGLE n 1.085 0.0150 0.945 0.0100 +GCC C18 H16 SINGLE n 1.085 0.0150 0.942 0.0197 +GCC C25 H17 SINGLE n 1.092 0.0100 0.973 0.0140 +GCC C25 H18 SINGLE n 1.092 0.0100 0.973 0.0140 +GCC C27 H19 SINGLE n 1.092 0.0100 0.973 0.0140 +GCC C27 H20 SINGLE n 1.092 0.0100 0.973 0.0140 +GCC C29 H21 SINGLE n 1.085 0.0150 0.942 0.0184 +GCC C30 H22 SINGLE n 1.085 0.0150 0.943 0.0168 +GCC C32 H23 SINGLE n 1.092 0.0100 0.980 0.0181 +GCC C32 H24 SINGLE n 1.092 0.0100 0.980 0.0181 +GCC C33 H25 SINGLE n 1.092 0.0100 0.977 0.0103 +GCC C33 H26 SINGLE n 1.092 0.0100 0.977 0.0103 +GCC N15 H27 SINGLE n 1.013 0.0120 0.877 0.0200 +GCC N15 H28 SINGLE n 1.013 0.0120 0.877 0.0200 +GCC N34 H29 SINGLE n 1.018 0.0520 0.878 0.0200 +GCC O23 H31 SINGLE n 0.972 0.0180 0.846 0.0200 loop_ _chem_comp_angle.comp_id @@ -170,128 +240,128 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -GCC N9 C10 C11 122.287 1.50 -GCC N9 C10 N16 114.977 1.50 -GCC C11 C10 N16 122.736 1.50 -GCC C31 C17 N9 107.894 1.50 -GCC C31 C17 C18 121.633 1.50 -GCC N9 C17 C18 130.473 1.50 -GCC C19 C20 C21 177.856 1.50 -GCC C20 C21 C22 176.950 1.93 -GCC O23 C22 C21 110.081 1.50 -GCC O23 C22 C24 108.450 1.98 -GCC O23 C22 C28 108.450 1.98 -GCC C21 C22 C24 110.386 1.50 -GCC C21 C22 C28 110.386 1.50 -GCC C24 C22 C28 109.940 1.50 -GCC C22 C24 C25 111.486 1.50 -GCC C22 C24 H1 108.060 1.50 -GCC C22 C24 H2 108.060 1.50 -GCC C25 C24 H1 109.231 1.50 -GCC C25 C24 H2 109.231 1.50 -GCC H1 C24 H2 107.751 1.50 -GCC C25 C26 C27 111.038 1.50 -GCC C25 C26 H3 109.386 1.50 -GCC C25 C26 H4 109.386 1.50 -GCC C27 C26 H3 109.386 1.50 -GCC C27 C26 H4 109.386 1.50 -GCC H3 C26 H4 108.036 1.50 -GCC C22 C28 C27 111.486 1.50 -GCC C22 C28 H5 108.060 1.50 -GCC C22 C28 H6 108.060 1.50 -GCC C27 C28 H5 109.231 1.50 -GCC C27 C28 H6 109.231 1.50 -GCC H5 C28 H6 107.751 1.50 -GCC C2 C1 H7 109.468 1.50 -GCC C2 C1 H8 109.468 1.50 -GCC C2 C1 H9 109.468 1.50 -GCC H7 C1 H8 109.356 1.50 -GCC H7 C1 H9 109.356 1.50 -GCC H8 C1 H9 109.356 1.50 -GCC N34 C2 C1 110.146 1.50 -GCC N34 C2 C3 110.258 1.51 -GCC N34 C2 H10 108.362 1.55 -GCC C1 C2 C3 112.918 1.50 -GCC C1 C2 H10 108.931 1.50 -GCC C3 C2 H10 107.914 1.50 -GCC C2 C3 N4 111.540 1.50 -GCC C2 C3 H11 109.574 1.50 -GCC C2 C3 H12 109.574 1.50 -GCC N4 C3 H11 109.531 1.50 -GCC N4 C3 H12 109.531 1.50 -GCC H11 C3 H12 108.248 1.50 -GCC N4 C5 O6 120.021 1.50 -GCC N4 C5 C7 121.604 3.00 -GCC O6 C5 C7 118.375 1.84 -GCC C5 C7 C31 125.740 3.00 -GCC C5 C7 C8 126.843 3.00 -GCC C31 C7 C8 107.417 1.50 -GCC C7 C8 N9 108.723 2.35 -GCC C7 C8 H13 126.756 1.50 -GCC N9 C8 H13 124.521 1.79 -GCC C10 C11 C12 118.140 1.50 -GCC C10 C11 H14 121.230 1.50 -GCC C12 C11 H14 120.630 1.50 -GCC C11 C12 N13 122.181 1.50 -GCC C11 C12 H15 119.074 1.50 -GCC N13 C12 H15 118.744 1.50 -GCC N16 C14 N13 123.685 1.50 -GCC N16 C14 N15 118.014 1.50 -GCC N13 C14 N15 118.301 1.50 -GCC C19 C18 C17 118.954 1.50 -GCC C19 C18 H16 120.287 1.50 -GCC C17 C18 H16 120.759 1.50 -GCC C29 C19 C20 119.518 1.50 -GCC C29 C19 C18 120.441 1.50 -GCC C20 C19 C18 120.041 1.50 -GCC C24 C25 C26 111.300 1.50 -GCC C24 C25 H17 109.417 1.50 -GCC C24 C25 H18 109.417 1.50 -GCC C26 C25 H17 109.386 1.50 -GCC C26 C25 H18 109.386 1.50 -GCC H17 C25 H18 108.036 1.50 -GCC C28 C27 C26 111.300 1.50 -GCC C28 C27 H19 109.417 1.50 -GCC C28 C27 H20 109.417 1.50 -GCC C26 C27 H19 109.386 1.50 -GCC C26 C27 H20 109.386 1.50 -GCC H19 C27 H20 108.036 1.50 -GCC C30 C29 C19 120.908 1.50 -GCC C30 C29 H21 119.485 1.50 -GCC C19 C29 H21 119.607 1.50 -GCC C29 C30 C31 119.118 1.50 -GCC C29 C30 H22 120.655 1.50 -GCC C31 C30 H22 120.227 1.50 -GCC C30 C31 C7 133.294 1.50 -GCC C30 C31 C17 118.947 1.50 -GCC C7 C31 C17 107.760 1.50 -GCC C33 C32 N4 110.222 1.50 -GCC C33 C32 H23 109.627 1.50 -GCC C33 C32 H24 109.627 1.50 -GCC N4 C32 H23 109.599 1.50 -GCC N4 C32 H24 109.599 1.50 -GCC H23 C32 H24 108.187 1.50 -GCC N34 C33 C32 110.456 1.63 -GCC N34 C33 H25 109.326 1.50 -GCC N34 C33 H26 109.326 1.50 -GCC C32 C33 H25 109.542 1.50 -GCC C32 C33 H26 109.542 1.50 -GCC H25 C33 H26 108.060 1.50 -GCC C32 N4 C3 113.263 1.50 -GCC C32 N4 C5 123.368 3.00 -GCC C3 N4 C5 123.368 3.00 -GCC C8 N9 C17 108.206 1.50 -GCC C8 N9 C10 124.652 1.50 -GCC C17 N9 C10 127.142 1.89 -GCC C12 N13 C14 115.533 1.50 -GCC C14 N15 H27 119.826 1.50 -GCC C14 N15 H28 119.826 1.50 -GCC H27 N15 H28 120.348 1.96 -GCC C10 N16 C14 117.725 1.50 -GCC C33 N34 C2 112.650 1.50 -GCC C33 N34 H29 109.383 3.00 -GCC C2 N34 H29 108.853 2.50 -GCC C22 O23 H31 108.409 2.31 +GCC N9 C10 C11 121.503 1.50 +GCC N9 C10 N16 115.141 1.50 +GCC C11 C10 N16 123.355 1.50 +GCC C31 C17 N9 107.709 1.50 +GCC C31 C17 C18 121.265 1.50 +GCC N9 C17 C18 131.026 1.50 +GCC C19 C20 C21 180.000 3.00 +GCC C20 C21 C22 180.000 3.00 +GCC O23 C22 C21 109.852 1.94 +GCC O23 C22 C24 108.556 3.00 +GCC O23 C22 C28 108.556 3.00 +GCC C21 C22 C24 110.216 1.50 +GCC C21 C22 C28 110.216 1.50 +GCC C24 C22 C28 109.820 1.50 +GCC C22 C24 C25 111.934 1.50 +GCC C22 C24 H1 108.828 1.50 +GCC C22 C24 H2 108.828 1.50 +GCC C25 C24 H1 109.170 1.50 +GCC C25 C24 H2 109.170 1.50 +GCC H1 C24 H2 107.787 1.50 +GCC C25 C26 C27 111.147 2.99 +GCC C25 C26 H3 109.360 1.50 +GCC C25 C26 H4 109.360 1.50 +GCC C27 C26 H3 109.360 1.50 +GCC C27 C26 H4 109.360 1.50 +GCC H3 C26 H4 108.037 1.50 +GCC C22 C28 C27 111.934 1.50 +GCC C22 C28 H5 108.828 1.50 +GCC C22 C28 H6 108.828 1.50 +GCC C27 C28 H5 109.170 1.50 +GCC C27 C28 H6 109.170 1.50 +GCC H5 C28 H6 107.787 1.50 +GCC C2 C1 H7 109.460 1.50 +GCC C2 C1 H8 109.460 1.50 +GCC C2 C1 H9 109.460 1.50 +GCC H7 C1 H8 109.376 1.50 +GCC H7 C1 H9 109.376 1.50 +GCC H8 C1 H9 109.376 1.50 +GCC N34 C2 C1 109.806 1.50 +GCC N34 C2 C3 108.795 1.50 +GCC N34 C2 H10 108.582 1.96 +GCC C1 C2 C3 112.258 2.63 +GCC C1 C2 H10 109.074 1.50 +GCC C3 C2 H10 107.857 1.64 +GCC C2 C3 N4 110.620 1.50 +GCC C2 C3 H11 109.457 1.50 +GCC C2 C3 H12 109.457 1.50 +GCC N4 C3 H11 109.503 1.50 +GCC N4 C3 H12 109.503 1.50 +GCC H11 C3 H12 107.998 1.50 +GCC N4 C5 O6 121.677 1.50 +GCC N4 C5 C7 118.024 3.00 +GCC O6 C5 C7 120.298 3.00 +GCC C5 C7 C31 125.386 3.00 +GCC C5 C7 C8 127.480 3.00 +GCC C31 C7 C8 107.134 1.50 +GCC C7 C8 N9 109.845 1.50 +GCC C7 C8 H13 125.717 1.50 +GCC N9 C8 H13 124.438 2.62 +GCC C10 C11 C12 116.925 1.50 +GCC C10 C11 H14 120.885 1.50 +GCC C12 C11 H14 122.190 1.50 +GCC C11 C12 N13 122.697 1.50 +GCC C11 C12 H15 119.014 1.78 +GCC N13 C12 H15 118.288 1.50 +GCC N16 C14 N13 124.315 2.05 +GCC N16 C14 N15 117.715 1.84 +GCC N13 C14 N15 117.970 1.50 +GCC C19 C18 C17 118.444 1.50 +GCC C19 C18 H16 120.722 1.50 +GCC C17 C18 H16 120.834 1.50 +GCC C29 C19 C20 119.047 1.95 +GCC C29 C19 C18 120.839 1.50 +GCC C20 C19 C18 120.115 1.50 +GCC C24 C25 C26 111.235 1.50 +GCC C24 C25 H17 109.422 1.50 +GCC C24 C25 H18 109.422 1.50 +GCC C26 C25 H17 109.360 1.50 +GCC C26 C25 H18 109.360 1.50 +GCC H17 C25 H18 108.037 1.50 +GCC C28 C27 C26 111.235 1.50 +GCC C28 C27 H19 109.422 1.50 +GCC C28 C27 H20 109.422 1.50 +GCC C26 C27 H19 109.360 1.50 +GCC C26 C27 H20 109.360 1.50 +GCC H19 C27 H20 108.037 1.50 +GCC C30 C29 C19 120.950 1.50 +GCC C30 C29 H21 119.472 1.50 +GCC C19 C29 H21 119.578 1.50 +GCC C29 C30 C31 119.147 1.50 +GCC C29 C30 H22 120.505 1.50 +GCC C31 C30 H22 120.348 1.50 +GCC C30 C31 C7 133.431 2.09 +GCC C30 C31 C17 119.355 1.50 +GCC C7 C31 C17 107.214 1.50 +GCC C33 C32 N4 110.134 1.50 +GCC C33 C32 H23 109.619 1.50 +GCC C33 C32 H24 109.619 1.50 +GCC N4 C32 H23 109.597 1.50 +GCC N4 C32 H24 109.597 1.50 +GCC H23 C32 H24 108.210 1.50 +GCC N34 C33 C32 110.708 3.00 +GCC N34 C33 H25 109.843 1.50 +GCC N34 C33 H26 109.843 1.50 +GCC C32 C33 H25 109.473 1.50 +GCC C32 C33 H26 109.473 1.50 +GCC H25 C33 H26 108.302 2.66 +GCC C32 N4 C3 113.337 1.60 +GCC C32 N4 C5 123.331 3.00 +GCC C3 N4 C5 123.331 3.00 +GCC C8 N9 C17 108.099 1.50 +GCC C8 N9 C10 124.922 1.57 +GCC C17 N9 C10 126.979 2.30 +GCC C12 N13 C14 116.063 1.50 +GCC C14 N15 H27 119.879 3.00 +GCC C14 N15 H28 119.879 3.00 +GCC H27 N15 H28 120.242 3.00 +GCC C10 N16 C14 116.644 1.50 +GCC C33 N34 C2 112.155 1.50 +GCC C33 N34 H29 111.415 3.00 +GCC C2 N34 H29 109.903 3.00 +GCC C22 O23 H31 110.786 3.00 loop_ _chem_comp_tor.comp_id @@ -303,42 +373,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -GCC const_sp2_sp2_3 N9 C10 C11 C12 180.000 5.0 2 -GCC sp2_sp2_9 C11 C10 N9 C8 180.000 5.0 2 -GCC const_56 N9 C10 N16 C14 180.000 10.0 2 -GCC sp2_sp3_10 C5 N4 C3 C2 180.000 10.0 6 -GCC sp2_sp2_7 O6 C5 C7 C31 0.000 5.0 2 -GCC sp2_sp2_3 O6 C5 N4 C32 0.000 5.0 2 -GCC const_41 C5 C7 C8 N9 180.000 10.0 2 -GCC const_38 C30 C31 C7 C5 0.000 10.0 2 -GCC const_43 C7 C8 N9 C17 0.000 10.0 2 -GCC const_sp2_sp2_5 C10 C11 C12 N13 0.000 5.0 2 -GCC const_sp2_sp2_9 C11 C12 N13 C14 0.000 5.0 2 -GCC const_12 N15 C14 N13 C12 180.000 10.0 2 -GCC sp2_sp2_13 N16 C14 N15 H27 180.000 5.0 2 -GCC const_14 N15 C14 N16 C10 180.000 10.0 2 -GCC const_32 C17 C18 C19 C20 180.000 10.0 2 -GCC const_29 C20 C19 C29 C30 180.000 10.0 2 -GCC const_51 C31 C17 C18 C19 0.000 10.0 2 -GCC const_16 N9 C17 C31 C30 180.000 10.0 2 -GCC const_47 C31 C17 N9 C8 0.000 10.0 2 -GCC const_23 C19 C29 C30 C31 0.000 10.0 2 -GCC const_20 C29 C30 C31 C7 180.000 10.0 2 -GCC sp3_sp3_58 N4 C32 C33 N34 60.000 10.0 3 -GCC sp2_sp3_4 C5 N4 C32 C33 180.000 10.0 6 -GCC sp3_sp3_52 C32 C33 N34 C2 -60.000 10.0 3 -GCC other_tor_1 C21 C20 C19 C29 90.000 10.0 1 -GCC other_tor_3 C19 C20 C21 C22 180.000 10.0 1 -GCC sp3_sp3_86 C21 C22 O23 H31 60.000 10.0 3 -GCC sp3_sp3_7 O23 C22 C24 C25 180.000 10.0 3 -GCC sp3_sp3_91 O23 C22 C28 C27 60.000 10.0 3 -GCC sp3_sp3_10 C22 C24 C25 C26 -60.000 10.0 3 -GCC sp3_sp3_19 C24 C25 C26 C27 60.000 10.0 3 -GCC sp3_sp3_28 C25 C26 C27 C28 -60.000 10.0 3 -GCC sp3_sp3_37 C26 C27 C28 C22 60.000 10.0 3 -GCC sp3_sp3_67 H7 C1 C2 N34 180.000 10.0 3 -GCC sp3_sp3_79 C1 C2 C3 N4 60.000 10.0 3 -GCC sp3_sp3_48 C1 C2 N34 C33 -60.000 10.0 3 +GCC const_0 N9 C10 C11 C12 180.000 0.0 1 +GCC sp2_sp2_1 C11 C10 N9 C8 180.000 5.0 2 +GCC const_1 N9 C10 N16 C14 180.000 0.0 1 +GCC sp2_sp3_1 C5 N4 C3 C2 180.000 20.0 6 +GCC sp2_sp2_2 O6 C5 C7 C31 0.000 5.0 2 +GCC sp2_sp2_3 O6 C5 N4 C32 0.000 5.0 2 +GCC const_2 C5 C7 C8 N9 180.000 0.0 1 +GCC const_3 C30 C31 C7 C5 0.000 0.0 1 +GCC const_4 C7 C8 N9 C17 0.000 0.0 1 +GCC const_5 C10 C11 C12 N13 0.000 0.0 1 +GCC const_6 C11 C12 N13 C14 0.000 0.0 1 +GCC const_7 N15 C14 N13 C12 180.000 0.0 1 +GCC sp2_sp2_4 N16 C14 N15 H27 180.000 5.0 2 +GCC const_8 N15 C14 N16 C10 180.000 0.0 1 +GCC const_9 C17 C18 C19 C20 180.000 0.0 1 +GCC const_10 C20 C19 C29 C30 180.000 0.0 1 +GCC const_11 C31 C17 C18 C19 0.000 0.0 1 +GCC const_12 N9 C17 C31 C30 180.000 0.0 1 +GCC const_13 C31 C17 N9 C8 0.000 0.0 1 +GCC const_14 C19 C29 C30 C31 0.000 0.0 1 +GCC const_15 C29 C30 C31 C7 180.000 0.0 1 +GCC sp3_sp3_1 N4 C32 C33 N34 60.000 10.0 3 +GCC sp2_sp3_2 C5 N4 C32 C33 180.000 20.0 6 +GCC sp3_sp3_2 C32 C33 N34 C2 -60.000 10.0 3 +GCC sp3_sp3_3 C21 C22 O23 H31 60.000 10.0 3 +GCC sp3_sp3_4 O23 C22 C24 C25 180.000 10.0 3 +GCC sp3_sp3_5 O23 C22 C28 C27 60.000 10.0 3 +GCC sp3_sp3_6 C22 C24 C25 C26 -60.000 10.0 3 +GCC sp3_sp3_7 C24 C25 C26 C27 60.000 10.0 3 +GCC sp3_sp3_8 C25 C26 C27 C28 -60.000 10.0 3 +GCC sp3_sp3_9 C26 C27 C28 C22 60.000 10.0 3 +GCC sp3_sp3_10 H7 C1 C2 N34 180.000 10.0 3 +GCC sp3_sp3_11 C1 C2 C3 N4 60.000 10.0 3 +GCC sp3_sp3_12 C1 C2 N34 C33 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -348,9 +416,9 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -GCC chir_1 C22 O23 C21 C24 both -GCC chir_2 C2 N34 C3 C1 positive -GCC chir_3 N34 C2 C33 H29 both +GCC chir_1 C2 N34 C3 C1 positive +GCC chir_2 C22 O23 C21 C24 both +GCC chir_3 N34 C2 C33 H29 both loop_ _chem_comp_plane_atom.comp_id @@ -358,43 +426,84 @@ _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd GCC plan-1 C10 0.020 -GCC plan-1 C17 0.020 -GCC plan-1 C18 0.020 -GCC plan-1 C19 0.020 -GCC plan-1 C20 0.020 -GCC plan-1 C29 0.020 -GCC plan-1 C30 0.020 -GCC plan-1 C31 0.020 -GCC plan-1 C5 0.020 -GCC plan-1 C7 0.020 -GCC plan-1 C8 0.020 -GCC plan-1 H13 0.020 -GCC plan-1 H16 0.020 -GCC plan-1 H21 0.020 -GCC plan-1 H22 0.020 -GCC plan-1 N9 0.020 +GCC plan-1 C11 0.020 +GCC plan-1 C12 0.020 +GCC plan-1 C14 0.020 +GCC plan-1 H14 0.020 +GCC plan-1 H15 0.020 +GCC plan-1 N13 0.020 +GCC plan-1 N15 0.020 +GCC plan-1 N16 0.020 +GCC plan-1 N9 0.020 GCC plan-2 C10 0.020 -GCC plan-2 C11 0.020 -GCC plan-2 C12 0.020 -GCC plan-2 C14 0.020 -GCC plan-2 H14 0.020 -GCC plan-2 H15 0.020 -GCC plan-2 N13 0.020 -GCC plan-2 N15 0.020 -GCC plan-2 N16 0.020 -GCC plan-2 N9 0.020 -GCC plan-3 C5 0.020 -GCC plan-3 C7 0.020 -GCC plan-3 N4 0.020 -GCC plan-3 O6 0.020 -GCC plan-4 C3 0.020 -GCC plan-4 C32 0.020 -GCC plan-4 C5 0.020 -GCC plan-4 N4 0.020 -GCC plan-5 C14 0.020 -GCC plan-5 H27 0.020 -GCC plan-5 H28 0.020 -GCC plan-5 N15 0.020 +GCC plan-2 C17 0.020 +GCC plan-2 C18 0.020 +GCC plan-2 C30 0.020 +GCC plan-2 C31 0.020 +GCC plan-2 C5 0.020 +GCC plan-2 C7 0.020 +GCC plan-2 C8 0.020 +GCC plan-2 H13 0.020 +GCC plan-2 N9 0.020 +GCC plan-3 C17 0.020 +GCC plan-3 C18 0.020 +GCC plan-3 C19 0.020 +GCC plan-3 C20 0.020 +GCC plan-3 C29 0.020 +GCC plan-3 C30 0.020 +GCC plan-3 C31 0.020 +GCC plan-3 C7 0.020 +GCC plan-3 H16 0.020 +GCC plan-3 H21 0.020 +GCC plan-3 H22 0.020 +GCC plan-3 N9 0.020 +GCC plan-4 C5 0.020 +GCC plan-4 C7 0.020 +GCC plan-4 N4 0.020 +GCC plan-4 O6 0.020 +GCC plan-5 C3 0.020 +GCC plan-5 C32 0.020 +GCC plan-5 C5 0.020 +GCC plan-5 N4 0.020 +GCC plan-6 C14 0.020 +GCC plan-6 H27 0.020 +GCC plan-6 H28 0.020 +GCC plan-6 N15 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +GCC ring-1 C10 YES +GCC ring-1 C11 YES +GCC ring-1 C12 YES +GCC ring-1 C14 YES +GCC ring-1 N13 YES +GCC ring-1 N16 YES +GCC ring-2 C2 NO +GCC ring-2 C3 NO +GCC ring-2 C32 NO +GCC ring-2 C33 NO +GCC ring-2 N4 NO +GCC ring-2 N34 NO +GCC ring-3 C17 YES +GCC ring-3 C7 YES +GCC ring-3 C8 YES +GCC ring-3 C31 YES +GCC ring-3 N9 YES +GCC ring-4 C17 YES +GCC ring-4 C18 YES +GCC ring-4 C19 YES +GCC ring-4 C29 YES +GCC ring-4 C30 YES +GCC ring-4 C31 YES +GCC ring-5 C22 NO +GCC ring-5 C24 NO +GCC ring-5 C26 NO +GCC ring-5 C28 NO +GCC ring-5 C25 NO +GCC ring-5 C27 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -402,19 +511,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -GCC InChI InChI 1.03 InChI=1S/C26H30N6O2/c1-18-16-31(14-13-28-18)24(33)21-17-32(23-8-12-29-25(27)30-23)22-15-19(5-6-20(21)22)7-11-26(34)9-3-2-4-10-26/h5-6,8,12,15,17-18,28,34H,2-4,9-10,13-14,16H2,1H3,(H2,27,29,30)/t18-/m0/s1 -GCC InChIKey InChI 1.03 SYJOLNGRHPSSMR-SFHVURJKSA-N -GCC SMILES_CANONICAL CACTVS 3.385 C[C@H]1CN(CCN1)C(=O)c2cn(c3ccnc(N)n3)c4cc(ccc24)C#CC5(O)CCCCC5 -GCC SMILES CACTVS 3.385 C[CH]1CN(CCN1)C(=O)c2cn(c3ccnc(N)n3)c4cc(ccc24)C#CC5(O)CCCCC5 -GCC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@H]1CN(CCN1)C(=O)c2cn(c3c2ccc(c3)C#CC4(CCCCC4)O)c5ccnc(n5)N -GCC SMILES "OpenEye OEToolkits" 2.0.7 CC1CN(CCN1)C(=O)c2cn(c3c2ccc(c3)C#CC4(CCCCC4)O)c5ccnc(n5)N +GCC InChI InChI 1.03 "InChI=1S/C26H30N6O2/c1-18-16-31(14-13-28-18)24(33)21-17-32(23-8-12-29-25(27)30-23)22-15-19(5-6-20(21)22)7-11-26(34)9-3-2-4-10-26/h5-6,8,12,15,17-18,28,34H,2-4,9-10,13-14,16H2,1H3,(H2,27,29,30)/t18-/m0/s1" +GCC InChIKey InChI 1.03 SYJOLNGRHPSSMR-SFHVURJKSA-N +GCC SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CN(CCN1)C(=O)c2cn(c3ccnc(N)n3)c4cc(ccc24)C#CC5(O)CCCCC5" +GCC SMILES CACTVS 3.385 "C[CH]1CN(CCN1)C(=O)c2cn(c3ccnc(N)n3)c4cc(ccc24)C#CC5(O)CCCCC5" +GCC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1CN(CCN1)C(=O)c2cn(c3c2ccc(c3)C#CC4(CCCCC4)O)c5ccnc(n5)N" +GCC SMILES "OpenEye OEToolkits" 2.0.7 "CC1CN(CCN1)C(=O)c2cn(c3c2ccc(c3)C#CC4(CCCCC4)O)c5ccnc(n5)N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -GCC acedrg 243 "dictionary generator" -GCC acedrg_database 11 "data source" -GCC rdkit 2017.03.2 "Chemoinformatics tool" -GCC refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GCC acedrg 326 "dictionary generator" +GCC acedrg_database 12 "data source" +GCC rdkit 2023.03.3 "Chemoinformatics tool" +GCC servalcat 0.4.120 'optimization tool' diff --git a/g/GCF.cif b/g/GCF.cif index f84403c3e..41ee004f4 100644 --- a/g/GCF.cif +++ b/g/GCF.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,154 +7,222 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -GCF GCF "3-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid" NON-POLYMER 61 37 . -# +GCF GCF "3-[3-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid" NON-POLYMER 61 37 . + data_comp_GCF -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -GCF O61 O OC -1 12.600 18.031 93.516 -GCF C51 C C 0 11.680 17.192 93.442 -GCF O58 O O 0 10.765 17.244 92.598 -GCF C50 C CH2 0 11.676 16.042 94.436 -GCF C49 C CH2 0 12.373 14.785 93.938 -GCF C42 C CR6 0 13.847 14.977 93.676 -GCF C41 C CR16 0 14.744 15.084 94.729 -GCF C43 C CR16 0 14.342 15.061 92.380 -GCF C44 C CR16 0 15.696 15.243 92.145 -GCF C45 C CR16 0 16.573 15.350 93.211 -GCF C34 C CR6 0 16.117 15.267 94.528 -GCF C20 C CR6 0 17.057 15.386 95.677 -GCF C19 C CR16 0 16.728 16.164 96.792 -GCF C18 C CR6 0 17.605 16.281 97.866 -GCF C35 C CT 0 17.251 17.113 99.062 -GCF F48 F F 0 17.717 16.612 100.203 -GCF F47 F F 0 17.735 18.348 98.986 -GCF F46 F F 0 15.940 17.249 99.244 -GCF C17 C CR16 0 18.827 15.618 97.802 -GCF C21 C CR16 0 18.289 14.730 95.648 -GCF C16 C CR6 0 19.202 14.844 96.702 -GCF C4 C CT 0 20.569 14.093 96.630 -GCF C14 C CH1 0 21.685 14.685 97.566 -GCF C36 C CH3 0 22.964 13.849 97.690 -GCF C15 C CH3 0 22.089 16.125 97.249 -GCF C3 C CR6 0 20.331 12.656 97.139 -GCF C8 C CSP 0 19.647 12.475 98.365 -GCF N9 N NSP 0 19.100 12.363 99.370 -GCF C2 C CR6 0 20.773 11.513 96.446 -GCF N7 N NH2 0 20.597 10.224 96.773 -GCF C5 C CR56 0 21.096 14.036 95.217 -GCF C10 C CR5 0 21.272 14.966 94.211 -GCF C13 C CH3 0 21.016 16.431 94.173 -GCF N11 N NR5 0 21.765 14.285 93.159 -GCF N12 N NRD5 0 21.908 12.957 93.430 -GCF C6 C CR56 0 21.493 12.812 94.671 -GCF O1 O O2 0 21.494 11.592 95.288 -GCF H2 H H 0 10.750 15.828 94.653 -GCF H3 H H 0 12.111 16.343 95.255 -GCF H4 H H 0 11.938 14.489 93.109 -GCF H5 H H 0 12.260 14.075 94.605 -GCF H6 H H 0 14.412 15.031 95.611 -GCF H7 H H 0 13.748 14.991 91.650 -GCF H8 H H 0 16.019 15.297 91.259 -GCF H9 H H 0 17.495 15.473 93.043 -GCF H10 H H 0 15.894 16.606 96.812 -GCF H11 H H 0 19.424 15.701 98.529 -GCF H12 H H 0 18.509 14.212 94.894 -GCF H13 H H 0 21.327 14.713 98.482 -GCF H14 H H 0 23.142 13.367 96.867 -GCF H15 H H 0 22.863 13.212 98.418 -GCF H16 H H 0 23.720 14.432 97.884 -GCF H17 H H 0 21.306 16.655 97.025 -GCF H18 H H 0 22.706 16.130 96.497 -GCF H19 H H 0 22.528 16.515 98.024 -GCF H20 H H 0 20.153 10.009 97.485 -GCF H21 H H 0 20.927 9.596 96.270 -GCF H22 H H 0 20.288 16.651 94.771 -GCF H23 H H 0 20.782 16.694 93.271 -GCF H24 H H 0 21.813 16.906 94.448 -GCF H25 H H 0 21.981 14.644 92.367 +GCF O61 O1 O OC -1 11.897 16.033 92.854 +GCF C51 C1 C C 0 11.146 15.174 93.361 +GCF O58 O2 O O 0 10.175 14.654 92.773 +GCF C50 C2 C CH2 0 11.433 14.732 94.787 +GCF C49 C3 C CH2 0 12.294 13.475 94.844 +GCF C42 C4 C CR6 0 13.726 13.678 94.394 +GCF C41 C5 C CR16 0 14.671 14.251 95.251 +GCF C43 C6 C CR16 0 14.144 13.293 93.122 +GCF C44 C7 C CR16 0 15.450 13.483 92.725 +GCF C45 C8 C CR16 0 16.369 14.047 93.591 +GCF C34 C9 C CR6 0 16.000 14.487 94.869 +GCF C20 C10 C CR6 0 17.002 15.093 95.832 +GCF C19 C11 C CR16 0 16.610 16.066 96.760 +GCF C18 C12 C CR6 0 17.523 16.645 97.632 +GCF C35 C13 C CT 0 17.076 17.664 98.638 +GCF F48 F1 F F 0 17.734 17.607 99.786 +GCF F47 F2 F F 0 17.219 18.904 98.207 +GCF F46 F3 F F 0 15.807 17.556 99.003 +GCF C17 C14 C CR16 0 18.861 16.281 97.538 +GCF C21 C15 C CR16 0 18.368 14.785 95.759 +GCF C16 C16 C CR6 0 19.329 15.358 96.598 +GCF C4 C17 C CT 0 20.816 14.894 96.470 +GCF C14 C18 C CH1 0 21.967 15.816 97.091 +GCF C36 C19 C CH3 0 23.422 15.261 97.093 +GCF C15 C20 C CH3 0 22.041 17.282 96.589 +GCF C3 C21 C CR6 0 20.838 13.576 97.306 +GCF C8 C22 C CSP 0 20.299 13.578 98.621 +GCF N9 N1 N NSP 0 19.866 13.580 99.680 +GCF C2 C23 C CR6 0 21.404 12.418 96.848 +GCF N7 N2 N NH2 0 21.609 11.275 97.518 +GCF C5 C24 C CR56 0 21.174 14.571 95.032 +GCF C10 C25 C CR5 0 21.126 15.223 93.812 +GCF C13 C26 C CH3 0 20.702 16.590 93.410 +GCF N11 N3 N NH1 0 21.574 14.345 92.894 +GCF N12 N4 N N20 0 21.918 13.138 93.416 +GCF C6 C27 C CR56 0 21.646 13.294 94.699 +GCF O1 O3 O O 0 21.865 12.261 95.566 +GCF H2 H2 H H 0 11.888 15.448 95.252 +GCF H3 H3 H H 0 10.595 14.562 95.237 +GCF H4 H4 H H 0 12.297 13.137 95.767 +GCF H5 H5 H H 0 11.877 12.782 94.287 +GCF H6 H6 H H 0 14.386 14.513 96.109 +GCF H7 H7 H H 0 13.526 12.898 92.528 +GCF H8 H8 H H 0 15.722 13.218 91.859 +GCF H9 H9 H H 0 17.252 14.182 93.289 +GCF H10 H10 H H 0 15.702 16.308 96.816 +GCF H11 H11 H H 0 19.475 16.681 98.125 +GCF H12 H12 H H 0 18.650 14.133 95.131 +GCF H13 H13 H H 0 21.761 15.917 98.056 +GCF H14 H14 H H 0 23.440 14.375 97.487 +GCF H15 H15 H H 0 24.000 15.845 97.616 +GCF H16 H16 H H 0 23.758 15.210 96.181 +GCF H17 H17 H H 0 22.534 17.324 95.751 +GCF H18 H18 H H 0 22.488 17.835 97.254 +GCF H19 H19 H H 0 21.146 17.626 96.443 +GCF H20 H20 H H 0 21.976 10.588 97.122 +GCF H21 H21 H H 0 21.387 11.199 98.356 +GCF H22 H22 H H 0 20.012 16.904 94.010 +GCF H23 H23 H H 0 20.358 16.568 92.506 +GCF H24 H24 H H 0 21.461 17.188 93.450 +GCF H25 H25 H H 0 21.653 14.511 92.037 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GCF O61 O(CCO) +GCF C51 C(CCHH)(O)2 +GCF O58 O(CCO) +GCF C50 C(CC[6a]HH)(COO)(H)2 +GCF C49 C(C[6a]C[6a]2)(CCHH)(H)2 +GCF C42 C[6a](C[6a]C[6a]H)2(CCHH){1|H<1>,2|C<3>} +GCF C41 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +GCF C43 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +GCF C44 C[6a](C[6a]C[6a]H)2(H){1|C<4>,2|C<3>} +GCF C45 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +GCF C34 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,3|H<1>} +GCF C20 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{2|C<4>,2|H<1>,3|C<3>} +GCF C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +GCF C18 C[6a](C[6a]C[6a]H)2(CF3){1|C<4>,2|C<3>} +GCF C35 C(C[6a]C[6a]2)(F)3 +GCF F48 F(CC[6a]FF) +GCF F47 F(CC[6a]FF) +GCF F46 F(CC[6a]FF) +GCF C17 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]C)(H){1|C<4>,2|H<1>,3|C<3>} +GCF C21 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]2)(H){1|C<4>,2|H<1>,5|C<3>} +GCF C16 C[6a](C[6]C[5a,6]C[6]C)(C[6a]C[6a]H)2{1|C<2>,1|C<4>,5|C<3>} +GCF C4 C[6](C[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]C)(CCCH){1|C<4>,1|N<2>,1|O<2>,2|C<3>,2|H<1>,2|N<3>} +GCF C14 C(C[6]C[5a,6]C[6a]C[6])(CH3)2(H) +GCF C36 C(CC[6]CH)(H)3 +GCF C15 C(CC[6]CH)(H)3 +GCF C3 C[6](C[6]C[5a,6]C[6a]C)(C[6]O[6]N)(CN){4|C<3>} +GCF C8 C(C[6]C[6]2)(N) +GCF N9 N(CC[6]) +GCF C2 C[6](O[6]C[5a,6])(C[6]C[6]C)(NHH){1|C<4>,1|N<2>,2|C<3>} +GCF N7 N(C[6]C[6]O[6])(H)2 +GCF C5 C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]C)(C[5a]N[5a]C){1|C<2>,1|H<1>,3|C<3>} +GCF C10 C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3){1|C<4>,1|O<2>,2|C<3>} +GCF C13 C(C[5a]C[5a,6]N[5a])(H)3 +GCF N11 N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<4>,1|O<2>} +GCF N12 N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H){1|C<3>,2|C<4>} +GCF C6 C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(O[6]C[6]){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +GCF O1 O[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]N){1|C<2>,1|C<3>,1|C<4>,1|N<3>} +GCF H2 H(CCCH) +GCF H3 H(CCCH) +GCF H4 H(CC[6a]CH) +GCF H5 H(CC[6a]CH) +GCF H6 H(C[6a]C[6a]2) +GCF H7 H(C[6a]C[6a]2) +GCF H8 H(C[6a]C[6a]2) +GCF H9 H(C[6a]C[6a]2) +GCF H10 H(C[6a]C[6a]2) +GCF H11 H(C[6a]C[6a]2) +GCF H12 H(C[6a]C[6a]2) +GCF H13 H(CC[6]CC) +GCF H14 H(CCHH) +GCF H15 H(CCHH) +GCF H16 H(CCHH) +GCF H17 H(CCHH) +GCF H18 H(CCHH) +GCF H19 H(CCHH) +GCF H20 H(NC[6]H) +GCF H21 H(NC[6]H) +GCF H22 H(CC[5a]HH) +GCF H23 H(CC[5a]HH) +GCF H24 H(CC[5a]HH) +GCF H25 H(N[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -GCF C43 C44 SINGLE y 1.383 0.0105 1.383 0.0105 -GCF C44 C45 DOUBLE y 1.379 0.0184 1.379 0.0184 -GCF C42 C43 DOUBLE y 1.385 0.0110 1.385 0.0110 -GCF C51 O58 DOUBLE n 1.247 0.0187 1.247 0.0187 -GCF N11 N12 SINGLE y 1.361 0.0100 1.361 0.0100 -GCF C10 N11 SINGLE y 1.348 0.0100 1.348 0.0100 -GCF C45 C34 SINGLE y 1.392 0.0100 1.392 0.0100 -GCF N12 C6 DOUBLE y 1.314 0.0100 1.314 0.0100 -GCF C49 C42 SINGLE n 1.509 0.0100 1.509 0.0100 -GCF C42 C41 SINGLE y 1.382 0.0100 1.382 0.0100 -GCF C10 C13 SINGLE n 1.487 0.0100 1.487 0.0100 -GCF C50 C49 SINGLE n 1.519 0.0161 1.519 0.0161 -GCF C5 C10 DOUBLE y 1.381 0.0187 1.381 0.0187 -GCF O61 C51 SINGLE n 1.247 0.0187 1.247 0.0187 -GCF C51 C50 SINGLE n 1.519 0.0109 1.519 0.0109 -GCF C41 C34 DOUBLE y 1.395 0.0100 1.395 0.0100 -GCF C34 C20 SINGLE n 1.486 0.0100 1.486 0.0100 -GCF C5 C6 SINGLE y 1.396 0.0200 1.396 0.0200 -GCF C6 O1 SINGLE n 1.368 0.0100 1.368 0.0100 -GCF C4 C5 SINGLE n 1.500 0.0100 1.500 0.0100 -GCF C20 C21 SINGLE y 1.392 0.0100 1.392 0.0100 -GCF C21 C16 DOUBLE y 1.389 0.0100 1.389 0.0100 -GCF C20 C19 DOUBLE y 1.395 0.0100 1.395 0.0100 -GCF C2 O1 SINGLE n 1.362 0.0100 1.362 0.0100 -GCF C16 C4 SINGLE n 1.547 0.0100 1.547 0.0100 -GCF C4 C14 SINGLE n 1.540 0.0145 1.540 0.0145 -GCF C4 C3 SINGLE n 1.510 0.0182 1.510 0.0182 -GCF C17 C16 SINGLE y 1.387 0.0100 1.387 0.0100 -GCF C19 C18 SINGLE y 1.388 0.0100 1.388 0.0100 -GCF C14 C15 SINGLE n 1.522 0.0129 1.522 0.0129 -GCF C3 C2 DOUBLE n 1.373 0.0200 1.373 0.0200 -GCF C2 N7 SINGLE n 1.337 0.0100 1.337 0.0100 -GCF C14 C36 SINGLE n 1.522 0.0129 1.522 0.0129 -GCF C3 C8 SINGLE n 1.413 0.0100 1.413 0.0100 -GCF C18 C17 DOUBLE y 1.386 0.0100 1.386 0.0100 -GCF C18 C35 SINGLE n 1.495 0.0100 1.495 0.0100 -GCF C8 N9 TRIPLE n 1.149 0.0200 1.149 0.0200 -GCF C35 F47 SINGLE n 1.329 0.0183 1.329 0.0183 -GCF C35 F46 SINGLE n 1.329 0.0183 1.329 0.0183 -GCF C35 F48 SINGLE n 1.329 0.0183 1.329 0.0183 -GCF C50 H2 SINGLE n 1.089 0.0100 0.975 0.0139 -GCF C50 H3 SINGLE n 1.089 0.0100 0.975 0.0139 -GCF C49 H4 SINGLE n 1.089 0.0100 0.981 0.0169 -GCF C49 H5 SINGLE n 1.089 0.0100 0.981 0.0169 -GCF C41 H6 SINGLE n 1.082 0.0130 0.944 0.0200 -GCF C43 H7 SINGLE n 1.082 0.0130 0.944 0.0174 -GCF C44 H8 SINGLE n 1.082 0.0130 0.945 0.0184 -GCF C45 H9 SINGLE n 1.082 0.0130 0.945 0.0170 -GCF C19 H10 SINGLE n 1.082 0.0130 0.944 0.0200 -GCF C17 H11 SINGLE n 1.082 0.0130 0.946 0.0100 -GCF C21 H12 SINGLE n 1.082 0.0130 0.942 0.0177 -GCF C14 H13 SINGLE n 1.089 0.0100 0.988 0.0188 -GCF C36 H14 SINGLE n 1.089 0.0100 0.973 0.0146 -GCF C36 H15 SINGLE n 1.089 0.0100 0.973 0.0146 -GCF C36 H16 SINGLE n 1.089 0.0100 0.973 0.0146 -GCF C15 H17 SINGLE n 1.089 0.0100 0.973 0.0146 -GCF C15 H18 SINGLE n 1.089 0.0100 0.973 0.0146 -GCF C15 H19 SINGLE n 1.089 0.0100 0.973 0.0146 -GCF N7 H20 SINGLE n 1.016 0.0100 0.868 0.0193 -GCF N7 H21 SINGLE n 1.016 0.0100 0.868 0.0193 -GCF C13 H22 SINGLE n 1.089 0.0100 0.968 0.0120 -GCF C13 H23 SINGLE n 1.089 0.0100 0.968 0.0120 -GCF C13 H24 SINGLE n 1.089 0.0100 0.968 0.0120 -GCF N11 H25 SINGLE n 1.016 0.0100 0.896 0.0200 +GCF C43 C44 SINGLE y 1.383 0.0130 1.383 0.0130 +GCF C44 C45 DOUBLE y 1.384 0.0100 1.384 0.0100 +GCF C42 C43 DOUBLE y 1.394 0.0100 1.394 0.0100 +GCF C51 O58 DOUBLE n 1.249 0.0161 1.249 0.0161 +GCF N11 N12 SINGLE y 1.361 0.0100 1.361 0.0100 +GCF C10 N11 SINGLE y 1.348 0.0100 1.348 0.0100 +GCF C45 C34 SINGLE y 1.393 0.0106 1.393 0.0106 +GCF N12 C6 DOUBLE y 1.320 0.0100 1.320 0.0100 +GCF C49 C42 SINGLE n 1.511 0.0110 1.511 0.0110 +GCF C42 C41 SINGLE y 1.397 0.0100 1.397 0.0100 +GCF C10 C13 SINGLE n 1.486 0.0100 1.486 0.0100 +GCF C50 C49 SINGLE n 1.518 0.0200 1.518 0.0200 +GCF C5 C10 DOUBLE y 1.379 0.0100 1.379 0.0100 +GCF O61 C51 SINGLE n 1.249 0.0161 1.249 0.0161 +GCF C51 C50 SINGLE n 1.520 0.0100 1.520 0.0100 +GCF C41 C34 DOUBLE y 1.396 0.0100 1.396 0.0100 +GCF C34 C20 SINGLE n 1.486 0.0138 1.486 0.0138 +GCF C5 C6 SINGLE y 1.395 0.0200 1.395 0.0200 +GCF C6 O1 SINGLE n 1.367 0.0100 1.367 0.0100 +GCF C4 C5 SINGLE n 1.505 0.0100 1.505 0.0100 +GCF C20 C21 SINGLE y 1.396 0.0100 1.396 0.0100 +GCF C21 C16 DOUBLE y 1.391 0.0100 1.391 0.0100 +GCF C20 C19 DOUBLE y 1.396 0.0100 1.396 0.0100 +GCF C2 O1 SINGLE n 1.368 0.0100 1.368 0.0100 +GCF C16 C4 SINGLE n 1.543 0.0100 1.543 0.0100 +GCF C4 C14 SINGLE n 1.542 0.0152 1.542 0.0152 +GCF C4 C3 SINGLE n 1.522 0.0165 1.522 0.0165 +GCF C17 C16 SINGLE y 1.390 0.0100 1.390 0.0100 +GCF C19 C18 SINGLE y 1.390 0.0100 1.390 0.0100 +GCF C14 C15 SINGLE n 1.526 0.0167 1.526 0.0167 +GCF C3 C2 DOUBLE n 1.358 0.0100 1.358 0.0100 +GCF C2 N7 SINGLE n 1.336 0.0100 1.336 0.0100 +GCF C14 C36 SINGLE n 1.526 0.0167 1.526 0.0167 +GCF C3 C8 SINGLE n 1.416 0.0100 1.416 0.0100 +GCF C18 C17 DOUBLE y 1.390 0.0100 1.390 0.0100 +GCF C18 C35 SINGLE n 1.495 0.0100 1.495 0.0100 +GCF C8 N9 TRIPLE n 1.144 0.0144 1.144 0.0144 +GCF C35 F47 SINGLE n 1.323 0.0200 1.323 0.0200 +GCF C35 F46 SINGLE n 1.323 0.0200 1.323 0.0200 +GCF C35 F48 SINGLE n 1.323 0.0200 1.323 0.0200 +GCF C50 H2 SINGLE n 1.092 0.0100 0.967 0.0187 +GCF C50 H3 SINGLE n 1.092 0.0100 0.967 0.0187 +GCF C49 H4 SINGLE n 1.092 0.0100 0.982 0.0162 +GCF C49 H5 SINGLE n 1.092 0.0100 0.982 0.0162 +GCF C41 H6 SINGLE n 1.085 0.0150 0.943 0.0173 +GCF C43 H7 SINGLE n 1.085 0.0150 0.944 0.0143 +GCF C44 H8 SINGLE n 1.085 0.0150 0.945 0.0197 +GCF C45 H9 SINGLE n 1.085 0.0150 0.945 0.0176 +GCF C19 H10 SINGLE n 1.085 0.0150 0.943 0.0173 +GCF C17 H11 SINGLE n 1.085 0.0150 0.941 0.0130 +GCF C21 H12 SINGLE n 1.085 0.0150 0.950 0.0100 +GCF C14 H13 SINGLE n 1.092 0.0100 0.992 0.0178 +GCF C36 H14 SINGLE n 1.092 0.0100 0.972 0.0156 +GCF C36 H15 SINGLE n 1.092 0.0100 0.972 0.0156 +GCF C36 H16 SINGLE n 1.092 0.0100 0.972 0.0156 +GCF C15 H17 SINGLE n 1.092 0.0100 0.972 0.0156 +GCF C15 H18 SINGLE n 1.092 0.0100 0.972 0.0156 +GCF C15 H19 SINGLE n 1.092 0.0100 0.972 0.0156 +GCF N7 H20 SINGLE n 1.013 0.0120 0.872 0.0200 +GCF N7 H21 SINGLE n 1.013 0.0120 0.872 0.0200 +GCF C13 H22 SINGLE n 1.092 0.0100 0.967 0.0110 +GCF C13 H23 SINGLE n 1.092 0.0100 0.967 0.0110 +GCF C13 H24 SINGLE n 1.092 0.0100 0.967 0.0110 +GCF N11 H25 SINGLE n 1.013 0.0120 0.877 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -163,117 +230,118 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -GCF O58 C51 O61 123.625 1.50 -GCF O58 C51 C50 118.187 1.67 -GCF O61 C51 C50 118.187 1.67 -GCF C49 C50 C51 113.936 1.58 -GCF C49 C50 H2 109.117 1.50 -GCF C49 C50 H3 109.117 1.50 -GCF C51 C50 H2 108.416 1.50 -GCF C51 C50 H3 108.416 1.50 -GCF H2 C50 H3 107.822 1.50 -GCF C42 C49 C50 113.580 2.23 -GCF C42 C49 H4 108.803 1.50 -GCF C42 C49 H5 108.803 1.50 -GCF C50 C49 H4 108.882 1.50 -GCF C50 C49 H5 108.882 1.50 -GCF H4 C49 H5 107.745 1.50 -GCF C43 C42 C49 121.367 1.50 -GCF C43 C42 C41 117.665 1.50 -GCF C49 C42 C41 120.967 1.50 -GCF C42 C41 C34 121.914 1.50 -GCF C42 C41 H6 118.864 1.50 -GCF C34 C41 H6 119.223 1.50 -GCF C44 C43 C42 120.862 1.50 -GCF C44 C43 H7 119.667 1.50 -GCF C42 C43 H7 119.472 1.50 -GCF C43 C44 C45 120.288 1.50 -GCF C43 C44 H8 119.862 1.50 -GCF C45 C44 H8 119.850 1.50 -GCF C44 C45 C34 121.253 1.50 -GCF C44 C45 H9 119.453 1.50 -GCF C34 C45 H9 119.294 1.50 -GCF C45 C34 C41 118.018 1.50 -GCF C45 C34 C20 121.125 1.50 -GCF C41 C34 C20 120.857 1.50 -GCF C34 C20 C21 120.296 1.50 -GCF C34 C20 C19 120.896 1.50 -GCF C21 C20 C19 118.808 1.50 -GCF C20 C19 C18 120.844 1.50 -GCF C20 C19 H10 119.312 1.50 -GCF C18 C19 H10 119.844 1.50 -GCF C19 C18 C17 119.031 1.50 -GCF C19 C18 C35 120.482 1.50 -GCF C17 C18 C35 120.488 1.50 -GCF C18 C35 F47 112.813 1.50 -GCF C18 C35 F46 112.813 1.50 -GCF C18 C35 F48 112.813 1.50 -GCF F47 C35 F46 105.974 1.50 -GCF F47 C35 F48 105.974 1.50 -GCF F46 C35 F48 105.974 1.50 -GCF C16 C17 C18 121.968 1.50 -GCF C16 C17 H11 118.762 1.50 -GCF C18 C17 H11 119.270 1.50 -GCF C20 C21 C16 120.281 1.53 -GCF C20 C21 H12 119.858 1.50 -GCF C16 C21 H12 119.861 1.50 -GCF C21 C16 C4 120.466 1.78 -GCF C21 C16 C17 119.067 1.50 -GCF C4 C16 C17 120.466 1.78 -GCF C5 C4 C16 112.967 1.87 -GCF C5 C4 C14 111.002 2.24 -GCF C5 C4 C3 110.054 2.92 -GCF C16 C4 C14 110.263 2.03 -GCF C16 C4 C3 111.501 2.34 -GCF C14 C4 C3 110.115 2.66 -GCF C4 C14 C15 113.198 2.74 -GCF C4 C14 C36 113.198 2.74 -GCF C4 C14 H13 109.342 1.50 -GCF C15 C14 C36 110.284 1.50 -GCF C15 C14 H13 107.250 1.50 -GCF C36 C14 H13 107.250 1.50 -GCF C14 C36 H14 109.595 1.50 -GCF C14 C36 H15 109.595 1.50 -GCF C14 C36 H16 109.595 1.50 -GCF H14 C36 H15 109.356 1.50 -GCF H14 C36 H16 109.356 1.50 -GCF H15 C36 H16 109.356 1.50 -GCF C14 C15 H17 109.595 1.50 -GCF C14 C15 H18 109.595 1.50 -GCF C14 C15 H19 109.595 1.50 -GCF H17 C15 H18 109.356 1.50 -GCF H17 C15 H19 109.356 1.50 -GCF H18 C15 H19 109.356 1.50 -GCF C4 C3 C2 121.623 3.00 -GCF C4 C3 C8 119.591 2.34 -GCF C2 C3 C8 118.787 1.50 -GCF C3 C8 N9 177.512 1.74 -GCF O1 C2 C3 122.371 1.50 -GCF O1 C2 N7 109.961 1.50 -GCF C3 C2 N7 127.668 1.50 -GCF C2 N7 H20 120.064 1.50 -GCF C2 N7 H21 120.064 1.50 -GCF H20 N7 H21 119.872 1.63 -GCF C10 C5 C6 107.543 1.55 -GCF C10 C5 C4 130.562 2.34 -GCF C6 C5 C4 121.895 2.35 -GCF N11 C10 C13 122.865 1.50 -GCF N11 C10 C5 107.798 1.64 -GCF C13 C10 C5 129.337 1.75 -GCF C10 C13 H22 109.478 1.50 -GCF C10 C13 H23 109.478 1.50 -GCF C10 C13 H24 109.478 1.50 -GCF H22 C13 H23 109.368 1.50 -GCF H22 C13 H24 109.368 1.50 -GCF H23 C13 H24 109.368 1.50 -GCF N12 N11 C10 112.104 1.50 -GCF N12 N11 H25 122.711 2.50 -GCF C10 N11 H25 125.186 1.50 -GCF N11 N12 C6 103.666 1.50 -GCF N12 C6 C5 108.889 2.33 -GCF N12 C6 O1 121.641 1.50 -GCF C5 C6 O1 129.470 1.70 -GCF C6 O1 C2 115.727 1.50 +GCF O58 C51 O61 124.239 1.82 +GCF O58 C51 C50 117.880 1.50 +GCF O61 C51 C50 117.880 1.50 +GCF C49 C50 C51 112.080 1.50 +GCF C49 C50 H2 109.093 1.50 +GCF C49 C50 H3 109.093 1.50 +GCF C51 C50 H2 108.863 1.50 +GCF C51 C50 H3 108.863 1.50 +GCF H2 C50 H3 108.187 3.00 +GCF C42 C49 C50 112.888 3.00 +GCF C42 C49 H4 108.886 1.50 +GCF C42 C49 H5 108.886 1.50 +GCF C50 C49 H4 108.914 1.53 +GCF C50 C49 H5 108.914 1.53 +GCF H4 C49 H5 107.667 2.49 +GCF C43 C42 C49 121.222 1.50 +GCF C43 C42 C41 117.929 2.83 +GCF C49 C42 C41 120.849 2.28 +GCF C42 C41 C34 121.802 1.50 +GCF C42 C41 H6 118.949 1.50 +GCF C34 C41 H6 119.250 1.50 +GCF C44 C43 C42 120.884 1.50 +GCF C44 C43 H7 119.657 1.50 +GCF C42 C43 H7 119.459 1.50 +GCF C43 C44 C45 120.301 1.50 +GCF C43 C44 H8 119.855 1.50 +GCF C45 C44 H8 119.843 1.50 +GCF C44 C45 C34 121.135 1.50 +GCF C44 C45 H9 119.506 1.50 +GCF C34 C45 H9 119.359 1.50 +GCF C45 C34 C41 117.949 1.50 +GCF C45 C34 C20 121.043 1.50 +GCF C41 C34 C20 121.007 1.50 +GCF C34 C20 C21 120.376 1.50 +GCF C34 C20 C19 120.844 1.50 +GCF C21 C20 C19 118.780 1.50 +GCF C20 C19 C18 120.874 1.50 +GCF C20 C19 H10 119.307 1.50 +GCF C18 C19 H10 119.819 1.50 +GCF C19 C18 C17 119.002 1.50 +GCF C19 C18 C35 120.126 1.50 +GCF C17 C18 C35 120.872 1.50 +GCF C18 C35 F47 112.985 1.80 +GCF C18 C35 F46 112.985 1.80 +GCF C18 C35 F48 112.985 1.80 +GCF F47 C35 F46 105.767 3.00 +GCF F47 C35 F48 105.767 3.00 +GCF F46 C35 F48 105.767 3.00 +GCF C16 C17 C18 121.951 1.50 +GCF C16 C17 H11 118.749 1.50 +GCF C18 C17 H11 119.300 1.50 +GCF C20 C21 C16 120.404 3.00 +GCF C20 C21 H12 119.861 1.50 +GCF C16 C21 H12 119.735 1.50 +GCF C21 C16 C4 120.505 3.00 +GCF C21 C16 C17 118.989 1.50 +GCF C4 C16 C17 120.505 3.00 +GCF C5 C4 C16 112.017 2.58 +GCF C5 C4 C14 110.911 3.00 +GCF C5 C4 C3 109.066 3.00 +GCF C16 C4 C14 110.218 3.00 +GCF C16 C4 C3 108.926 3.00 +GCF C14 C4 C3 109.982 3.00 +GCF C4 C14 C15 113.226 3.00 +GCF C4 C14 C36 113.226 3.00 +GCF C4 C14 H13 109.325 1.50 +GCF C15 C14 C36 110.590 1.91 +GCF C15 C14 H13 107.442 1.84 +GCF C36 C14 H13 107.442 1.84 +GCF C14 C36 H14 109.562 1.50 +GCF C14 C36 H15 109.562 1.50 +GCF C14 C36 H16 109.562 1.50 +GCF H14 C36 H15 109.348 1.81 +GCF H14 C36 H16 109.348 1.81 +GCF H15 C36 H16 109.348 1.81 +GCF C14 C15 H17 109.562 1.50 +GCF C14 C15 H18 109.562 1.50 +GCF C14 C15 H19 109.562 1.50 +GCF H17 C15 H18 109.348 1.81 +GCF H17 C15 H19 109.348 1.81 +GCF H18 C15 H19 109.348 1.81 +GCF C4 C3 C2 121.987 3.00 +GCF C4 C3 C8 119.001 3.00 +GCF C2 C3 C8 119.012 1.50 +GCF C3 C8 N9 180.000 3.00 +GCF O1 C2 C3 122.885 1.50 +GCF O1 C2 N7 109.594 1.50 +GCF C3 C2 N7 127.521 1.50 +GCF C2 N7 H20 120.116 1.96 +GCF C2 N7 H21 120.116 1.96 +GCF H20 N7 H21 119.768 3.00 +GCF C10 C5 C6 104.574 1.50 +GCF C10 C5 C4 131.581 3.00 +GCF C6 C5 C4 123.845 3.00 +GCF N11 C10 C13 121.486 1.50 +GCF N11 C10 C5 106.701 1.50 +GCF C13 C10 C5 131.813 1.50 +GCF C10 C13 H22 109.472 1.50 +GCF C10 C13 H23 109.472 1.50 +GCF C10 C13 H24 109.472 1.50 +GCF H22 C13 H23 109.401 1.50 +GCF H22 C13 H24 109.401 1.50 +GCF H23 C13 H24 109.401 1.50 +GCF N12 N11 C10 113.577 1.50 +GCF N12 N11 H25 121.398 3.00 +GCF C10 N11 H25 125.025 3.00 +GCF N11 N12 C6 101.909 1.50 +GCF N12 C6 C5 113.240 1.50 +GCF N12 C6 O1 120.069 1.50 +GCF C5 C6 O1 126.691 1.50 +GCF C6 O1 C2 115.413 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -284,40 +352,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -GCF sp2_sp2_9 C21 C20 C34 C45 180.000 5.0 2 -GCF const_62 C18 C19 C20 C34 180.000 10.0 2 -GCF const_15 C34 C20 C21 C16 180.000 10.0 2 -GCF const_31 C35 C18 C19 C20 180.000 10.0 2 -GCF sp2_sp3_37 C19 C18 C35 F47 150.000 10.0 6 -GCF const_26 C16 C17 C18 C35 180.000 10.0 2 -GCF const_21 C21 C16 C17 C18 0.000 10.0 2 -GCF const_19 C4 C16 C21 C20 180.000 10.0 2 -GCF sp2_sp3_20 O58 C51 C50 C49 120.000 10.0 6 -GCF sp2_sp3_26 C21 C16 C4 C14 -90.000 10.0 6 -GCF sp3_sp3_13 C15 C14 C4 C5 60.000 10.0 3 -GCF sp2_sp3_36 C8 C3 C4 C14 60.000 10.0 6 -GCF sp2_sp3_6 C10 C5 C4 C14 60.000 10.0 6 -GCF sp3_sp3_28 C15 C14 C36 H14 180.000 10.0 3 -GCF sp3_sp3_22 C36 C14 C15 H17 60.000 10.0 3 -GCF other_tor_1 N9 C8 C3 C4 90.000 10.0 1 -GCF sp2_sp2_8 N7 C2 C3 C8 0.000 5.0 2 -GCF sp2_sp2_15 O1 C2 N7 H20 0.000 5.0 2 -GCF sp2_sp2_4 N7 C2 O1 C6 180.000 5.0 2 -GCF const_sp2_sp2_3 C13 C10 C5 C6 180.000 5.0 2 -GCF const_33 C10 C5 C6 N12 0.000 10.0 2 -GCF sp2_sp3_13 N11 C10 C13 H22 150.000 10.0 6 -GCF const_sp2_sp2_7 C13 C10 N11 N12 180.000 5.0 2 -GCF const_sp2_sp2_9 C10 N11 N12 C6 0.000 5.0 2 -GCF const_11 C5 C6 N12 N11 0.000 10.0 2 -GCF sp2_sp2_2 N12 C6 O1 C2 180.000 5.0 2 -GCF sp3_sp3_1 C42 C49 C50 C51 180.000 10.0 3 -GCF sp2_sp3_8 C43 C42 C49 C50 -90.000 10.0 6 -GCF const_58 C34 C41 C42 C49 180.000 10.0 2 -GCF const_39 C49 C42 C43 C44 180.000 10.0 2 -GCF const_53 C45 C34 C41 C42 0.000 10.0 2 -GCF const_41 C42 C43 C44 C45 0.000 10.0 2 -GCF const_45 C43 C44 C45 C34 0.000 10.0 2 -GCF const_49 C41 C34 C45 C44 0.000 10.0 2 +GCF sp2_sp2_1 C21 C20 C34 C45 180.000 5.0 2 +GCF const_0 C18 C19 C20 C34 180.000 0.0 1 +GCF const_1 C34 C20 C21 C16 180.000 0.0 1 +GCF const_2 C35 C18 C19 C20 180.000 0.0 1 +GCF sp2_sp3_1 C19 C18 C35 F47 150.000 20.0 6 +GCF const_3 C16 C17 C18 C35 180.000 0.0 1 +GCF const_4 C21 C16 C17 C18 0.000 0.0 1 +GCF const_5 C4 C16 C21 C20 180.000 0.0 1 +GCF sp2_sp3_2 O58 C51 C50 C49 120.000 20.0 6 +GCF sp2_sp3_3 C21 C16 C4 C14 -90.000 20.0 6 +GCF sp3_sp3_1 C15 C14 C4 C5 60.000 10.0 3 +GCF sp2_sp3_4 C8 C3 C4 C14 60.000 20.0 6 +GCF sp2_sp3_5 C10 C5 C4 C14 60.000 20.0 6 +GCF sp3_sp3_2 C15 C14 C36 H14 180.000 10.0 3 +GCF sp3_sp3_3 C36 C14 C15 H17 60.000 10.0 3 +GCF sp2_sp2_2 N7 C2 C3 C8 0.000 5.0 1 +GCF sp2_sp2_3 O1 C2 N7 H20 0.000 5.0 2 +GCF sp2_sp2_4 N7 C2 O1 C6 180.000 5.0 1 +GCF const_6 C13 C10 C5 C6 180.000 0.0 1 +GCF const_7 C10 C5 C6 N12 0.000 0.0 1 +GCF sp2_sp3_6 N11 C10 C13 H22 150.000 20.0 6 +GCF const_8 C13 C10 N11 N12 180.000 0.0 1 +GCF const_9 C10 N11 N12 C6 0.000 0.0 1 +GCF const_10 C5 C6 N12 N11 0.000 0.0 1 +GCF sp2_sp2_5 N12 C6 O1 C2 180.000 5.0 1 +GCF sp3_sp3_4 C42 C49 C50 C51 180.000 10.0 3 +GCF sp2_sp3_7 C43 C42 C49 C50 -90.000 20.0 6 +GCF const_11 C34 C41 C42 C49 180.000 0.0 1 +GCF const_12 C49 C42 C43 C44 180.000 0.0 1 +GCF const_13 C45 C34 C41 C42 0.000 0.0 1 +GCF const_14 C42 C43 C44 C45 0.000 0.0 1 +GCF const_15 C43 C44 C45 C34 0.000 0.0 1 +GCF const_16 C41 C34 C45 C44 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -326,81 +394,113 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -GCF chir_1 C35 F47 F46 F48 both -GCF chir_2 C4 C5 C3 C16 positive -GCF chir_3 C14 C4 C15 C36 both +GCF chir_1 C4 C5 C3 C16 positive +GCF chir_2 C35 F47 F46 F48 both +GCF chir_3 C14 C4 C15 C36 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -GCF plan-1 C20 0.020 -GCF plan-1 C34 0.020 -GCF plan-1 C41 0.020 -GCF plan-1 C42 0.020 -GCF plan-1 C43 0.020 -GCF plan-1 C44 0.020 -GCF plan-1 C45 0.020 -GCF plan-1 C49 0.020 -GCF plan-1 H6 0.020 -GCF plan-1 H7 0.020 -GCF plan-1 H8 0.020 -GCF plan-1 H9 0.020 -GCF plan-2 C16 0.020 -GCF plan-2 C17 0.020 -GCF plan-2 C18 0.020 -GCF plan-2 C19 0.020 -GCF plan-2 C20 0.020 -GCF plan-2 C21 0.020 -GCF plan-2 C34 0.020 -GCF plan-2 C35 0.020 -GCF plan-2 C4 0.020 -GCF plan-2 H10 0.020 -GCF plan-2 H11 0.020 -GCF plan-2 H12 0.020 -GCF plan-3 C10 0.020 -GCF plan-3 C13 0.020 -GCF plan-3 C4 0.020 -GCF plan-3 C5 0.020 -GCF plan-3 C6 0.020 -GCF plan-3 H25 0.020 -GCF plan-3 N11 0.020 -GCF plan-3 N12 0.020 -GCF plan-3 O1 0.020 -GCF plan-4 C50 0.020 -GCF plan-4 C51 0.020 -GCF plan-4 O58 0.020 -GCF plan-4 O61 0.020 -GCF plan-5 C2 0.020 -GCF plan-5 C3 0.020 -GCF plan-5 C4 0.020 -GCF plan-5 C8 0.020 -GCF plan-6 C2 0.020 -GCF plan-6 C3 0.020 -GCF plan-6 N7 0.020 -GCF plan-6 O1 0.020 -GCF plan-7 C2 0.020 -GCF plan-7 H20 0.020 -GCF plan-7 H21 0.020 -GCF plan-7 N7 0.020 +GCF plan-1 C20 0.020 +GCF plan-1 C34 0.020 +GCF plan-1 C41 0.020 +GCF plan-1 C42 0.020 +GCF plan-1 C43 0.020 +GCF plan-1 C44 0.020 +GCF plan-1 C45 0.020 +GCF plan-1 C49 0.020 +GCF plan-1 H6 0.020 +GCF plan-1 H7 0.020 +GCF plan-1 H8 0.020 +GCF plan-1 H9 0.020 +GCF plan-2 C16 0.020 +GCF plan-2 C17 0.020 +GCF plan-2 C18 0.020 +GCF plan-2 C19 0.020 +GCF plan-2 C20 0.020 +GCF plan-2 C21 0.020 +GCF plan-2 C34 0.020 +GCF plan-2 C35 0.020 +GCF plan-2 C4 0.020 +GCF plan-2 H10 0.020 +GCF plan-2 H11 0.020 +GCF plan-2 H12 0.020 +GCF plan-3 C10 0.020 +GCF plan-3 C13 0.020 +GCF plan-3 C4 0.020 +GCF plan-3 C5 0.020 +GCF plan-3 C6 0.020 +GCF plan-3 H25 0.020 +GCF plan-3 N11 0.020 +GCF plan-3 N12 0.020 +GCF plan-3 O1 0.020 +GCF plan-4 C50 0.020 +GCF plan-4 C51 0.020 +GCF plan-4 O58 0.020 +GCF plan-4 O61 0.020 +GCF plan-5 C2 0.020 +GCF plan-5 C3 0.020 +GCF plan-5 C4 0.020 +GCF plan-5 C8 0.020 +GCF plan-6 C2 0.020 +GCF plan-6 C3 0.020 +GCF plan-6 N7 0.020 +GCF plan-6 O1 0.020 +GCF plan-7 C2 0.020 +GCF plan-7 H20 0.020 +GCF plan-7 H21 0.020 +GCF plan-7 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +GCF ring-1 C42 YES +GCF ring-1 C41 YES +GCF ring-1 C43 YES +GCF ring-1 C44 YES +GCF ring-1 C45 YES +GCF ring-1 C34 YES +GCF ring-2 C20 YES +GCF ring-2 C19 YES +GCF ring-2 C18 YES +GCF ring-2 C17 YES +GCF ring-2 C21 YES +GCF ring-2 C16 YES +GCF ring-3 C4 NO +GCF ring-3 C3 NO +GCF ring-3 C2 NO +GCF ring-3 C5 NO +GCF ring-3 C6 NO +GCF ring-3 O1 NO +GCF ring-4 C5 YES +GCF ring-4 C10 YES +GCF ring-4 N11 YES +GCF ring-4 N12 YES +GCF ring-4 C6 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -GCF InChI InChI 1.03 InChI=1S/C27H25F3N4O3/c1-14(2)26(21(13-31)24(32)37-25-23(26)15(3)33-34-25)19-10-18(11-20(12-19)27(28,29)30)17-6-4-5-16(9-17)7-8-22(35)36/h4-6,9-12,14H,7-8,32H2,1-3H3,(H,33,34)(H,35,36)/t26-/m0/s1 -GCF InChIKey InChI 1.03 ULXPNGMLUPLOIA-SANMLTNESA-N -GCF SMILES_CANONICAL CACTVS 3.385 CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3cccc(CCC(O)=O)c3)C(=C(N)Oc4n[nH]c(C)c14)C#N -GCF SMILES CACTVS 3.385 CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3cccc(CCC(O)=O)c3)C(=C(N)Oc4n[nH]c(C)c14)C#N -GCF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)C(F)(F)F)c4cccc(c4)CCC(=O)O)C(C)C)C#N)N -GCF SMILES "OpenEye OEToolkits" 2.0.6 Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)C(F)(F)F)c4cccc(c4)CCC(=O)O)C(C)C)C#N)N +GCF InChI InChI 1.03 "InChI=1S/C27H25F3N4O3/c1-14(2)26(21(13-31)24(32)37-25-23(26)15(3)33-34-25)19-10-18(11-20(12-19)27(28,29)30)17-6-4-5-16(9-17)7-8-22(35)36/h4-6,9-12,14H,7-8,32H2,1-3H3,(H,33,34)(H,35,36)/t26-/m0/s1" +GCF InChIKey InChI 1.03 ULXPNGMLUPLOIA-SANMLTNESA-N +GCF SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3cccc(CCC(O)=O)c3)C(=C(N)Oc4n[nH]c(C)c14)C#N" +GCF SMILES CACTVS 3.385 "CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3cccc(CCC(O)=O)c3)C(=C(N)Oc4n[nH]c(C)c14)C#N" +GCF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)C(F)(F)F)c4cccc(c4)CCC(=O)O)C(C)C)C#N)N" +GCF SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)C(F)(F)F)c4cccc(c4)CCC(=O)O)C(C)C)C#N)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -GCF acedrg 243 "dictionary generator" -GCF acedrg_database 11 "data source" -GCF rdkit 2017.03.2 "Chemoinformatics tool" -GCF refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GCF acedrg 326 "dictionary generator" +GCF acedrg_database 12 "data source" +GCF rdkit 2023.03.3 "Chemoinformatics tool" +GCF servalcat 0.4.120 'optimization tool' diff --git a/g/GDI.cif b/g/GDI.cif index c53ddfc6b..853c6cd94 100644 --- a/g/GDI.cif +++ b/g/GDI.cif @@ -7,133 +7,190 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -GDI GDI (2S)-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]PIPERIDINE-2-CARBOXAMIDE NON-POLYMER 51 27 . +GDI GDI "(2S)-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]PIPERIDINE-2-CARBOXAMIDE" NON-POLYMER 51 27 . data_comp_GDI loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -GDI N1 N NT1 0 5.051 -11.440 4.892 -GDI C2 C CH2 0 5.277 -12.813 6.934 -GDI C3 C CH2 0 4.625 -12.679 5.571 -GDI C4 C CH1 0 4.825 -10.212 5.693 -GDI C5 C CH2 0 5.481 -10.323 7.077 -GDI C6 C CH2 0 5.049 -11.591 7.807 -GDI C7 C C 0 5.351 -9.004 4.902 -GDI O8 O O 0 6.567 -8.815 4.782 -GDI N9 N NH1 0 4.431 -8.203 4.323 -GDI C10 C CH1 0 4.751 -7.089 3.437 -GDI C11 C C1 0 4.017 -5.836 3.885 -GDI C12 C CH2 0 4.401 -7.412 1.975 -GDI C13 C CR6 0 4.842 -8.782 1.520 -GDI C14 C CR16 0 3.944 -9.840 1.459 -GDI C15 C CR16 0 4.346 -11.103 1.046 -GDI C16 C CR6 0 5.668 -11.355 0.681 -GDI C17 C CR16 0 6.569 -10.292 0.747 -GDI C18 C CR16 0 6.161 -9.031 1.160 -GDI C19 C CR6 0 6.101 -12.706 0.241 -GDI C20 C CR16 0 7.207 -13.333 0.820 -GDI C21 C CR16 0 5.412 -13.394 -0.760 -GDI C22 C CR16 0 7.614 -14.593 0.416 -GDI C23 C CR16 0 5.809 -14.654 -1.173 -GDI C24 C CR6 0 6.914 -15.258 -0.584 -GDI C25 C CSP 0 7.332 -16.570 -1.009 -GDI N26 N NSP 0 7.654 -17.629 -1.317 -GDI N27 N NH1 0 4.188 -4.686 3.331 -GDI H1 H H 0 4.610 -11.368 4.119 -GDI H21C H H 0 6.240 -12.951 6.811 -GDI H22C H H 0 4.913 -13.606 7.382 -GDI H31C H H 0 3.633 -12.674 5.681 -GDI H32C H H 0 4.871 -13.467 5.011 -GDI H4 H H 0 3.845 -10.103 5.821 -GDI H51C H H 0 5.235 -9.538 7.617 -GDI H52C H H 0 6.459 -10.327 6.975 -GDI H61C H H 0 5.562 -11.682 8.640 -GDI H62C H H 0 4.098 -11.527 8.042 -GDI H9 H H 0 3.593 -8.359 4.490 -GDI H10 H H 0 5.718 -6.901 3.487 -GDI H11 H H 0 3.415 -5.926 4.599 -GDI H121 H H 0 4.819 -6.739 1.397 -GDI H122 H H 0 3.430 -7.339 1.861 -GDI H14 H H 0 3.044 -9.697 1.700 -GDI H15 H H 0 3.714 -11.803 1.012 -GDI H17 H H 0 7.470 -10.432 0.507 -GDI H18 H H 0 6.790 -8.329 1.196 -GDI H20 H H 0 7.690 -12.885 1.503 -GDI H21 H H 0 4.656 -12.988 -1.167 -GDI H22 H H 0 8.363 -14.994 0.820 -GDI H23 H H 0 5.329 -15.097 -1.850 -GDI H27 H H 0 3.685 -4.051 3.706 +GDI N1 N1 N N31 0 -5.520 1.295 1.111 +GDI C2 C2 C CH2 0 -7.689 0.566 0.072 +GDI C3 C3 C CH2 0 -6.977 1.105 1.304 +GDI C4 C4 C CH1 0 -4.787 0.223 0.420 +GDI C5 C5 C CH2 0 -5.477 -0.247 -0.871 +GDI C6 C6 C CH2 0 -6.815 0.448 -1.172 +GDI C7 C7 C C 0 -3.335 0.630 0.141 +GDI O8 O8 O O 0 -3.080 1.815 -0.104 +GDI N9 N9 N NH1 0 -2.414 -0.360 0.141 +GDI C10 C10 C CH1 0 -1.010 -0.158 -0.200 +GDI C11 C11 C C1 0 -0.861 -0.140 -1.718 +GDI C12 C12 C CH2 0 -0.102 -1.213 0.470 +GDI C13 C13 C CR6 0 1.380 -0.921 0.412 +GDI C14 C14 C CR16 0 2.187 -1.473 -0.574 +GDI C15 C15 C CR16 0 3.543 -1.204 -0.637 +GDI C16 C16 C CR6 0 4.186 -0.391 0.312 +GDI C17 C17 C CR16 0 3.352 0.170 1.295 +GDI C18 C18 C CR16 0 1.995 -0.100 1.348 +GDI C19 C19 C CR6 0 5.663 -0.089 0.240 +GDI C20 C20 C CR16 0 6.369 0.428 1.336 +GDI C21 C21 C CR16 0 6.400 -0.252 -0.942 +GDI C22 C22 C CR16 0 7.718 0.715 1.275 +GDI C23 C23 C CR16 0 7.748 0.036 -1.017 +GDI C24 C24 C CR6 0 8.414 0.524 0.094 +GDI C25 C25 C CSP 0 9.819 0.829 0.021 +GDI N26 N26 N NSP 0 10.935 1.071 -0.036 +GDI N27 N27 N N21 0 -1.342 -1.090 -2.493 +GDI H1 H1 H H 0 -5.125 1.453 1.934 +GDI H21C H21C H H 0 -8.448 1.153 -0.129 +GDI H22C H22C H H 0 -8.055 -0.318 0.286 +GDI H31C H31C H H 0 -7.385 1.977 1.556 +GDI H32C H32C H H 0 -7.121 0.474 2.060 +GDI H4 H4 H H 0 -4.762 -0.552 1.037 +GDI H51C H51C H H 0 -5.636 -1.215 -0.805 +GDI H52C H52C H H 0 -4.872 -0.102 -1.633 +GDI H61C H61C H H 0 -6.640 1.348 -1.533 +GDI H62C H62C H H 0 -7.299 -0.062 -1.862 +GDI H9 H9 H H 0 -2.668 -1.169 0.338 +GDI H10 H10 H H 0 -0.732 0.732 0.137 +GDI H11 H11 H H 0 -0.401 0.587 -2.108 +GDI H121 H121 H H 0 -0.271 -2.081 0.048 +GDI H122 H122 H H 0 -0.368 -1.297 1.408 +GDI H14 H14 H H 0 1.798 -2.036 -1.224 +GDI H15 H15 H H 0 4.046 -1.611 -1.321 +GDI H17 H17 H H 0 3.719 0.736 1.952 +GDI H18 H18 H H 0 1.473 0.289 2.031 +GDI H20 H20 H H 0 5.924 0.558 2.161 +GDI H21 H21 H H 0 5.972 -0.582 -1.718 +GDI H22 H22 H H 0 8.161 1.046 2.038 +GDI H23 H23 H H 0 8.211 -0.098 -1.828 +GDI H27 H27 H H 0 -1.231 -1.037 -3.365 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GDI N1 N[6](C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<4>,4|H<1>} +GDI C2 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,3|H<1>} +GDI C3 C[6](C[6]C[6]HH)(N[6]C[6]H)(H)2{1|C<3>,1|C<4>,3|H<1>} +GDI C4 C[6](C[6]C[6]HH)(N[6]C[6]H)(CNO)(H){1|C<4>,4|H<1>} +GDI C5 C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2{1|C<4>,3|H<1>} +GDI C6 C[6](C[6]C[6]HH)2(H)2{1|C<3>,1|N<3>,3|H<1>} +GDI C7 C(C[6]C[6]N[6]H)(NCH)(O) +GDI O8 O(CC[6]N) +GDI N9 N(CC[6]O)(CCCH)(H) +GDI C10 C(CC[6a]HH)(CHN)(NCH)(H) +GDI C11 C(CCHN)(NH)(H) +GDI C12 C(C[6a]C[6a]2)(CCHN)(H)2 +GDI C13 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +GDI C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +GDI C15 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +GDI C16 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +GDI C17 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +GDI C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +GDI C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +GDI C20 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +GDI C21 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +GDI C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +GDI C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +GDI C24 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +GDI C25 C(C[6a]C[6a]2)(N) +GDI N26 N(CC[6a]) +GDI N27 N(CCH)(H) +GDI H1 H(N[6]C[6]2) +GDI H21C H(C[6]C[6]2H) +GDI H22C H(C[6]C[6]2H) +GDI H31C H(C[6]C[6]N[6]H) +GDI H32C H(C[6]C[6]N[6]H) +GDI H4 H(C[6]C[6]N[6]C) +GDI H51C H(C[6]C[6]2H) +GDI H52C H(C[6]C[6]2H) +GDI H61C H(C[6]C[6]2H) +GDI H62C H(C[6]C[6]2H) +GDI H9 H(NCC) +GDI H10 H(CCCN) +GDI H11 H(CCN) +GDI H121 H(CC[6a]CH) +GDI H122 H(CC[6a]CH) +GDI H14 H(C[6a]C[6a]2) +GDI H15 H(C[6a]C[6a]2) +GDI H17 H(C[6a]C[6a]2) +GDI H18 H(C[6a]C[6a]2) +GDI H20 H(C[6a]C[6a]2) +GDI H21 H(C[6a]C[6a]2) +GDI H22 H(C[6a]C[6a]2) +GDI H23 H(C[6a]C[6a]2) +GDI H27 H(NC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -GDI N1 C3 SINGLE n 1.474 0.0106 1.474 0.0106 -GDI N1 C4 SINGLE n 1.479 0.0140 1.479 0.0140 -GDI C2 C3 SINGLE n 1.515 0.0100 1.515 0.0100 -GDI C2 C6 SINGLE n 1.518 0.0116 1.518 0.0116 -GDI C4 C5 SINGLE n 1.534 0.0100 1.534 0.0100 -GDI C4 C7 SINGLE n 1.527 0.0179 1.527 0.0179 -GDI C5 C6 SINGLE n 1.523 0.0135 1.523 0.0135 -GDI C7 O8 DOUBLE n 1.235 0.0100 1.235 0.0100 -GDI C7 N9 SINGLE n 1.343 0.0100 1.343 0.0100 -GDI N9 C10 SINGLE n 1.454 0.0100 1.454 0.0100 -GDI C10 C11 SINGLE n 1.520 0.0100 1.520 0.0100 -GDI C10 C12 SINGLE n 1.536 0.0102 1.536 0.0102 -GDI C11 N27 DOUBLE n 1.288 0.0200 1.288 0.0200 -GDI C12 C13 SINGLE n 1.508 0.0100 1.508 0.0100 -GDI C13 C14 DOUBLE y 1.385 0.0110 1.385 0.0110 -GDI C13 C18 SINGLE y 1.385 0.0110 1.385 0.0110 -GDI C14 C15 SINGLE y 1.385 0.0100 1.385 0.0100 -GDI C15 C16 DOUBLE y 1.391 0.0104 1.391 0.0104 -GDI C16 C17 SINGLE y 1.391 0.0104 1.391 0.0104 -GDI C16 C19 SINGLE n 1.486 0.0100 1.486 0.0100 -GDI C17 C18 DOUBLE y 1.385 0.0100 1.385 0.0100 -GDI C19 C20 DOUBLE y 1.393 0.0100 1.393 0.0100 -GDI C19 C21 SINGLE y 1.393 0.0100 1.393 0.0100 -GDI C20 C22 SINGLE y 1.381 0.0100 1.381 0.0100 -GDI C21 C23 DOUBLE y 1.381 0.0100 1.381 0.0100 -GDI C22 C24 DOUBLE y 1.386 0.0109 1.386 0.0109 -GDI C23 C24 SINGLE y 1.386 0.0109 1.386 0.0109 -GDI C24 C25 SINGLE n 1.441 0.0112 1.441 0.0112 -GDI C25 N26 TRIPLE n 1.149 0.0200 1.149 0.0200 -GDI N1 H1 SINGLE n 1.036 0.0160 0.892 0.0200 -GDI C2 H21C SINGLE n 1.089 0.0100 0.981 0.0108 -GDI C2 H22C SINGLE n 1.089 0.0100 0.981 0.0108 -GDI C3 H31C SINGLE n 1.089 0.0100 0.998 0.0200 -GDI C3 H32C SINGLE n 1.089 0.0100 0.998 0.0200 -GDI C4 H4 SINGLE n 1.089 0.0100 0.994 0.0120 -GDI C5 H51C SINGLE n 1.089 0.0100 0.984 0.0117 -GDI C5 H52C SINGLE n 1.089 0.0100 0.984 0.0117 -GDI C6 H61C SINGLE n 1.089 0.0100 0.982 0.0103 -GDI C6 H62C SINGLE n 1.089 0.0100 0.982 0.0103 -GDI N9 H9 SINGLE n 1.016 0.0100 0.869 0.0200 -GDI C10 H10 SINGLE n 1.089 0.0100 0.987 0.0159 -GDI C11 H11 SINGLE n 1.082 0.0130 0.938 0.0120 -GDI C12 H121 SINGLE n 1.089 0.0100 0.980 0.0164 -GDI C12 H122 SINGLE n 1.089 0.0100 0.980 0.0164 -GDI C14 H14 SINGLE n 1.082 0.0130 0.943 0.0173 -GDI C15 H15 SINGLE n 1.082 0.0130 0.943 0.0170 -GDI C17 H17 SINGLE n 1.082 0.0130 0.943 0.0170 -GDI C18 H18 SINGLE n 1.082 0.0130 0.943 0.0173 -GDI C20 H20 SINGLE n 1.082 0.0130 0.949 0.0126 -GDI C21 H21 SINGLE n 1.082 0.0130 0.949 0.0126 -GDI C22 H22 SINGLE n 1.082 0.0130 0.941 0.0168 -GDI C23 H23 SINGLE n 1.082 0.0130 0.941 0.0168 -GDI N27 H27 SINGLE n 1.016 0.0100 0.892 0.0200 +GDI N1 C3 SINGLE n 1.472 0.0126 1.472 0.0126 +GDI N1 C4 SINGLE n 1.465 0.0100 1.465 0.0100 +GDI C2 C3 SINGLE n 1.512 0.0137 1.512 0.0137 +GDI C2 C6 SINGLE n 1.517 0.0127 1.517 0.0127 +GDI C4 C5 SINGLE n 1.530 0.0100 1.530 0.0100 +GDI C4 C7 SINGLE n 1.528 0.0100 1.528 0.0100 +GDI C5 C6 SINGLE n 1.523 0.0163 1.523 0.0163 +GDI C7 O8 DOUBLE n 1.234 0.0100 1.234 0.0100 +GDI C7 N9 SINGLE n 1.340 0.0115 1.340 0.0115 +GDI N9 C10 SINGLE n 1.453 0.0100 1.453 0.0100 +GDI C10 C11 SINGLE n 1.521 0.0129 1.521 0.0129 +GDI C10 C12 SINGLE n 1.538 0.0126 1.538 0.0126 +GDI C11 N27 DOUBLE n 1.314 0.0200 1.314 0.0200 +GDI C12 C13 SINGLE n 1.509 0.0100 1.509 0.0100 +GDI C13 C14 DOUBLE y 1.390 0.0116 1.390 0.0116 +GDI C13 C18 SINGLE y 1.390 0.0116 1.390 0.0116 +GDI C14 C15 SINGLE y 1.385 0.0100 1.385 0.0100 +GDI C15 C16 DOUBLE y 1.393 0.0121 1.393 0.0121 +GDI C16 C17 SINGLE y 1.393 0.0121 1.393 0.0121 +GDI C16 C19 SINGLE n 1.486 0.0108 1.486 0.0108 +GDI C17 C18 DOUBLE y 1.385 0.0100 1.385 0.0100 +GDI C19 C20 DOUBLE y 1.394 0.0100 1.394 0.0100 +GDI C19 C21 SINGLE y 1.394 0.0100 1.394 0.0100 +GDI C20 C22 SINGLE y 1.381 0.0100 1.381 0.0100 +GDI C21 C23 DOUBLE y 1.381 0.0100 1.381 0.0100 +GDI C22 C24 DOUBLE y 1.388 0.0115 1.388 0.0115 +GDI C23 C24 SINGLE y 1.388 0.0115 1.388 0.0115 +GDI C24 C25 SINGLE n 1.440 0.0107 1.440 0.0107 +GDI C25 N26 TRIPLE n 1.143 0.0104 1.143 0.0104 +GDI N1 H1 SINGLE n 1.018 0.0520 0.923 0.0200 +GDI C2 H21C SINGLE n 1.092 0.0100 0.980 0.0103 +GDI C2 H22C SINGLE n 1.092 0.0100 0.980 0.0103 +GDI C3 H31C SINGLE n 1.092 0.0100 0.995 0.0200 +GDI C3 H32C SINGLE n 1.092 0.0100 0.995 0.0200 +GDI C4 H4 SINGLE n 1.092 0.0100 0.991 0.0100 +GDI C5 H51C SINGLE n 1.092 0.0100 0.983 0.0113 +GDI C5 H52C SINGLE n 1.092 0.0100 0.983 0.0113 +GDI C6 H61C SINGLE n 1.092 0.0100 0.985 0.0100 +GDI C6 H62C SINGLE n 1.092 0.0100 0.985 0.0100 +GDI N9 H9 SINGLE n 1.013 0.0120 0.865 0.0200 +GDI C10 H10 SINGLE n 1.092 0.0100 0.991 0.0200 +GDI C11 H11 SINGLE n 1.085 0.0150 0.944 0.0200 +GDI C12 H121 SINGLE n 1.092 0.0100 0.979 0.0110 +GDI C12 H122 SINGLE n 1.092 0.0100 0.979 0.0110 +GDI C14 H14 SINGLE n 1.085 0.0150 0.944 0.0143 +GDI C15 H15 SINGLE n 1.085 0.0150 0.944 0.0150 +GDI C17 H17 SINGLE n 1.085 0.0150 0.944 0.0150 +GDI C18 H18 SINGLE n 1.085 0.0150 0.944 0.0143 +GDI C20 H20 SINGLE n 1.085 0.0150 0.948 0.0146 +GDI C21 H21 SINGLE n 1.085 0.0150 0.948 0.0146 +GDI C22 H22 SINGLE n 1.085 0.0150 0.943 0.0163 +GDI C23 H23 SINGLE n 1.085 0.0150 0.943 0.0163 +GDI N27 H27 SINGLE n 1.013 0.0120 0.880 0.0200 loop_ _chem_comp_angle.comp_id @@ -142,98 +199,98 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -GDI C3 N1 C4 111.782 3.00 -GDI C3 N1 H1 109.383 3.00 -GDI C4 N1 H1 108.770 3.00 -GDI C3 C2 C6 112.612 3.00 -GDI C3 C2 H21C 108.932 1.50 -GDI C3 C2 H22C 108.932 1.50 -GDI C6 C2 H21C 109.453 1.50 -GDI C6 C2 H22C 109.453 1.50 -GDI H21C C2 H22C 108.022 1.50 -GDI N1 C3 C2 111.116 1.92 -GDI N1 C3 H31C 109.570 1.50 -GDI N1 C3 H32C 109.570 1.50 -GDI C2 C3 H31C 109.268 1.50 -GDI C2 C3 H32C 109.268 1.50 -GDI H31C C3 H32C 108.210 1.50 -GDI N1 C4 C5 111.108 1.69 -GDI N1 C4 C7 108.833 1.76 -GDI N1 C4 H4 108.275 1.50 -GDI C5 C4 C7 111.788 1.54 -GDI C5 C4 H4 108.538 1.50 -GDI C7 C4 H4 107.955 1.50 -GDI C4 C5 C6 111.820 1.56 -GDI C4 C5 H51C 109.356 1.50 -GDI C4 C5 H52C 109.356 1.50 -GDI C6 C5 H51C 109.282 1.50 -GDI C6 C5 H52C 109.282 1.50 -GDI H51C C5 H52C 107.988 1.50 -GDI C2 C6 C5 110.320 1.50 -GDI C2 C6 H61C 109.613 1.50 -GDI C2 C6 H62C 109.613 1.50 -GDI C5 C6 H61C 109.611 1.50 -GDI C5 C6 H62C 109.611 1.50 -GDI H61C C6 H62C 108.036 1.50 -GDI C4 C7 O8 121.607 1.50 -GDI C4 C7 N9 116.683 1.50 -GDI O8 C7 N9 121.711 2.40 -GDI C7 N9 C10 122.635 1.50 -GDI C7 N9 H9 118.070 2.35 -GDI C10 N9 H9 119.294 1.91 -GDI N9 C10 C11 110.435 1.50 -GDI N9 C10 C12 111.151 1.50 -GDI N9 C10 H10 108.209 1.50 -GDI C11 C10 C12 110.454 1.88 -GDI C11 C10 H10 107.912 1.50 -GDI C12 C10 H10 108.240 1.50 -GDI C10 C11 N27 123.044 3.00 -GDI C10 C11 H11 117.095 2.53 -GDI N27 C11 H11 119.861 1.50 -GDI C10 C12 C13 113.420 1.89 -GDI C10 C12 H121 108.793 1.50 -GDI C10 C12 H122 108.793 1.50 -GDI C13 C12 H121 108.862 1.50 -GDI C13 C12 H122 108.862 1.50 -GDI H121 C12 H122 107.782 1.50 -GDI C12 C13 C14 121.150 1.50 -GDI C12 C13 C18 121.150 1.50 -GDI C14 C13 C18 117.699 1.50 -GDI C13 C14 C15 121.286 1.50 -GDI C13 C14 H14 119.324 1.50 -GDI C15 C14 H14 119.389 1.50 -GDI C14 C15 C16 121.077 1.50 -GDI C14 C15 H15 119.454 1.50 -GDI C16 C15 H15 119.469 1.50 -GDI C15 C16 C17 117.575 1.50 -GDI C15 C16 C19 121.213 1.50 -GDI C17 C16 C19 121.213 1.50 -GDI C16 C17 C18 121.077 1.50 -GDI C16 C17 H17 119.469 1.50 -GDI C18 C17 H17 119.454 1.50 -GDI C13 C18 C17 121.286 1.50 -GDI C13 C18 H18 119.324 1.50 -GDI C17 C18 H18 119.389 1.50 -GDI C16 C19 C20 121.118 1.50 -GDI C16 C19 C21 121.118 1.50 -GDI C20 C19 C21 117.764 1.50 -GDI C19 C20 C22 121.265 1.50 -GDI C19 C20 H20 119.375 1.50 -GDI C22 C20 H20 119.360 1.50 -GDI C19 C21 C23 121.265 1.50 -GDI C19 C21 H21 119.375 1.50 -GDI C23 C21 H21 119.360 1.50 -GDI C20 C22 C24 119.849 1.50 -GDI C20 C22 H22 119.770 1.50 -GDI C24 C22 H22 120.380 1.50 -GDI C21 C23 C24 119.849 1.50 -GDI C21 C23 H23 119.770 1.50 -GDI C24 C23 H23 120.380 1.50 -GDI C22 C24 C23 120.007 1.50 -GDI C22 C24 C25 119.997 1.50 -GDI C23 C24 C25 119.997 1.50 -GDI C24 C25 N26 177.968 1.50 -GDI C11 N27 H27 112.238 3.00 +GDI C3 N1 C4 112.029 3.00 +GDI C3 N1 H1 109.943 3.00 +GDI C4 N1 H1 110.126 3.00 +GDI C3 C2 C6 112.230 3.00 +GDI C3 C2 H21C 109.125 1.61 +GDI C3 C2 H22C 109.125 1.61 +GDI C6 C2 H21C 109.441 1.50 +GDI C6 C2 H22C 109.441 1.50 +GDI H21C C2 H22C 107.996 1.76 +GDI N1 C3 C2 110.882 3.00 +GDI N1 C3 H31C 109.466 1.50 +GDI N1 C3 H32C 109.466 1.50 +GDI C2 C3 H31C 109.558 1.66 +GDI C2 C3 H32C 109.558 1.66 +GDI H31C C3 H32C 108.333 1.56 +GDI N1 C4 C5 111.842 3.00 +GDI N1 C4 C7 111.755 1.50 +GDI N1 C4 H4 108.164 1.50 +GDI C5 C4 C7 111.833 3.00 +GDI C5 C4 H4 108.321 1.50 +GDI C7 C4 H4 108.165 1.50 +GDI C4 C5 C6 111.902 2.60 +GDI C4 C5 H51C 109.278 1.50 +GDI C4 C5 H52C 109.278 1.50 +GDI C6 C5 H51C 109.318 1.50 +GDI C6 C5 H52C 109.318 1.50 +GDI H51C C5 H52C 108.013 1.50 +GDI C2 C6 C5 110.519 1.50 +GDI C2 C6 H61C 109.593 1.50 +GDI C2 C6 H62C 109.593 1.50 +GDI C5 C6 H61C 109.650 1.50 +GDI C5 C6 H62C 109.650 1.50 +GDI H61C C6 H62C 108.037 1.50 +GDI C4 C7 O8 121.432 2.23 +GDI C4 C7 N9 116.151 2.27 +GDI O8 C7 N9 122.418 3.00 +GDI C7 N9 C10 121.943 1.50 +GDI C7 N9 H9 118.468 3.00 +GDI C10 N9 H9 119.589 3.00 +GDI N9 C10 C11 110.516 3.00 +GDI N9 C10 C12 111.215 1.70 +GDI N9 C10 H10 108.164 1.50 +GDI C11 C10 C12 110.408 3.00 +GDI C11 C10 H10 108.058 2.20 +GDI C12 C10 H10 108.323 1.74 +GDI C10 C11 N27 121.823 3.00 +GDI C10 C11 H11 118.445 3.00 +GDI N27 C11 H11 119.732 2.31 +GDI C10 C12 C13 113.384 2.65 +GDI C10 C12 H121 108.762 1.50 +GDI C10 C12 H122 108.762 1.50 +GDI C13 C12 H121 108.859 1.50 +GDI C13 C12 H122 108.859 1.50 +GDI H121 C12 H122 107.843 2.16 +GDI C12 C13 C14 121.101 1.50 +GDI C12 C13 C18 121.101 1.50 +GDI C14 C13 C18 117.798 1.50 +GDI C13 C14 C15 121.222 1.50 +GDI C13 C14 H14 119.348 1.50 +GDI C15 C14 H14 119.430 1.50 +GDI C14 C15 C16 121.056 1.50 +GDI C14 C15 H15 119.461 1.50 +GDI C16 C15 H15 119.484 1.50 +GDI C15 C16 C17 117.647 1.50 +GDI C15 C16 C19 121.177 1.50 +GDI C17 C16 C19 121.177 1.50 +GDI C16 C17 C18 121.056 1.50 +GDI C16 C17 H17 119.484 1.50 +GDI C18 C17 H17 119.461 1.50 +GDI C13 C18 C17 121.222 1.50 +GDI C13 C18 H18 119.348 1.50 +GDI C17 C18 H18 119.430 1.50 +GDI C16 C19 C20 121.079 1.50 +GDI C16 C19 C21 121.079 1.50 +GDI C20 C19 C21 117.843 1.50 +GDI C19 C20 C22 121.252 1.50 +GDI C19 C20 H20 119.386 1.50 +GDI C22 C20 H20 119.363 1.50 +GDI C19 C21 C23 121.252 1.50 +GDI C19 C21 H21 119.386 1.50 +GDI C23 C21 H21 119.363 1.50 +GDI C20 C22 C24 119.806 1.50 +GDI C20 C22 H22 119.824 1.50 +GDI C24 C22 H22 120.370 1.50 +GDI C21 C23 C24 119.806 1.50 +GDI C21 C23 H23 119.824 1.50 +GDI C24 C23 H23 120.370 1.50 +GDI C22 C24 C23 120.042 1.50 +GDI C22 C24 C25 119.979 1.50 +GDI C23 C24 C25 119.979 1.50 +GDI C24 C25 N26 180.000 3.00 +GDI C11 N27 H27 119.528 3.00 loop_ _chem_comp_tor.comp_id @@ -245,33 +302,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -GDI sp3_sp3_1 C2 C3 N1 C4 60.000 10.0 3 -GDI sp3_sp3_45 C7 C4 N1 C3 60.000 10.0 3 -GDI sp2_sp2_5 C10 C11 N27 H27 180.000 5.0 2 -GDI sp2_sp3_20 C14 C13 C12 C10 -90.000 10.0 6 -GDI const_sp2_sp2_3 C12 C13 C14 C15 180.000 5.0 2 -GDI const_43 C12 C13 C18 C17 180.000 10.0 2 -GDI const_sp2_sp2_5 C13 C14 C15 C16 0.000 5.0 2 -GDI const_sp2_sp2_9 C14 C15 C16 C17 0.000 5.0 2 -GDI const_13 C15 C16 C17 C18 0.000 10.0 2 -GDI sp2_sp2_7 C15 C16 C19 C20 180.000 5.0 2 -GDI const_17 C16 C17 C18 C13 0.000 10.0 2 -GDI const_23 C16 C19 C20 C22 180.000 10.0 2 -GDI const_47 C16 C19 C21 C23 180.000 10.0 2 -GDI const_25 C19 C20 C22 C24 0.000 10.0 2 -GDI sp3_sp3_7 C6 C2 C3 N1 -60.000 10.0 3 -GDI sp3_sp3_16 C3 C2 C6 C5 60.000 10.0 3 -GDI const_37 C19 C21 C23 C24 0.000 10.0 2 -GDI const_30 C20 C22 C24 C25 180.000 10.0 2 -GDI const_34 C21 C23 C24 C25 180.000 10.0 2 -GDI other_tor_1 N26 C25 C24 C22 90.000 10.0 1 -GDI sp3_sp3_37 C7 C4 C5 C6 -60.000 10.0 3 -GDI sp2_sp3_1 O8 C7 C4 N1 0.000 10.0 6 -GDI sp3_sp3_25 C4 C5 C6 C2 -60.000 10.0 3 -GDI sp2_sp2_3 O8 C7 N9 C10 0.000 5.0 2 -GDI sp2_sp3_7 C7 N9 C10 C11 0.000 10.0 6 -GDI sp2_sp3_13 N27 C11 C10 N9 0.000 10.0 6 -GDI sp3_sp3_49 N9 C10 C12 C13 180.000 10.0 3 +GDI sp3_sp3_1 C2 C3 N1 C4 60.000 10.0 3 +GDI sp3_sp3_2 C7 C4 N1 C3 60.000 10.0 3 +GDI sp2_sp2_1 C10 C11 N27 H27 180.000 5.0 2 +GDI sp2_sp3_1 C14 C13 C12 C10 -90.000 20.0 6 +GDI const_0 C12 C13 C14 C15 180.000 0.0 1 +GDI const_1 C12 C13 C18 C17 180.000 0.0 1 +GDI const_2 C13 C14 C15 C16 0.000 0.0 1 +GDI const_3 C14 C15 C16 C17 0.000 0.0 1 +GDI const_4 C15 C16 C17 C18 0.000 0.0 1 +GDI sp2_sp2_2 C15 C16 C19 C20 180.000 5.0 2 +GDI const_5 C16 C17 C18 C13 0.000 0.0 1 +GDI const_6 C16 C19 C20 C22 180.000 0.0 1 +GDI const_7 C16 C19 C21 C23 180.000 0.0 1 +GDI const_8 C19 C20 C22 C24 0.000 0.0 1 +GDI sp3_sp3_3 C6 C2 C3 N1 -60.000 10.0 3 +GDI sp3_sp3_4 C3 C2 C6 C5 60.000 10.0 3 +GDI const_9 C19 C21 C23 C24 0.000 0.0 1 +GDI const_10 C20 C22 C24 C25 180.000 0.0 1 +GDI const_11 C21 C23 C24 C25 180.000 0.0 1 +GDI sp3_sp3_5 C7 C4 C5 C6 -60.000 10.0 3 +GDI sp2_sp3_2 O8 C7 C4 N1 0.000 20.0 6 +GDI sp3_sp3_6 C4 C5 C6 C2 -60.000 10.0 3 +GDI sp2_sp2_3 O8 C7 N9 C10 0.000 5.0 2 +GDI sp2_sp3_3 C7 N9 C10 C11 0.000 20.0 6 +GDI sp2_sp3_4 N27 C11 C10 N9 0.000 20.0 6 +GDI sp3_sp3_7 N9 C10 C12 C13 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -281,9 +337,9 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -GDI chir_1 C4 N1 C7 C5 positive +GDI chir_1 C4 N1 C7 C5 positive GDI chir_2 C10 N9 C11 C12 positive -GDI chir_3 N1 C4 C3 H1 both +GDI chir_3 N1 C4 C3 H1 both loop_ _chem_comp_plane_atom.comp_id @@ -314,39 +370,63 @@ GDI plan-2 H20 0.020 GDI plan-2 H21 0.020 GDI plan-2 H22 0.020 GDI plan-2 H23 0.020 -GDI plan-3 C4 0.020 -GDI plan-3 C7 0.020 -GDI plan-3 N9 0.020 -GDI plan-3 O8 0.020 +GDI plan-3 C4 0.020 +GDI plan-3 C7 0.020 +GDI plan-3 N9 0.020 +GDI plan-3 O8 0.020 GDI plan-4 C10 0.020 -GDI plan-4 C7 0.020 -GDI plan-4 H9 0.020 -GDI plan-4 N9 0.020 +GDI plan-4 C7 0.020 +GDI plan-4 H9 0.020 +GDI plan-4 N9 0.020 GDI plan-5 C10 0.020 GDI plan-5 C11 0.020 GDI plan-5 H11 0.020 GDI plan-5 N27 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +GDI ring-1 N1 NO +GDI ring-1 C2 NO +GDI ring-1 C3 NO +GDI ring-1 C4 NO +GDI ring-1 C5 NO +GDI ring-1 C6 NO +GDI ring-2 C13 YES +GDI ring-2 C14 YES +GDI ring-2 C15 YES +GDI ring-2 C16 YES +GDI ring-2 C17 YES +GDI ring-2 C18 YES +GDI ring-3 C19 YES +GDI ring-3 C20 YES +GDI ring-3 C21 YES +GDI ring-3 C22 YES +GDI ring-3 C23 YES +GDI ring-3 C24 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -GDI SMILES ACDLabs 12.01 O=C(NC(C=[N@H])Cc2ccc(c1ccc(C#N)cc1)cc2)C3NCCCC3 -GDI InChI InChI 1.03 InChI=1S/C22H24N4O/c23-14-17-6-10-19(11-7-17)18-8-4-16(5-9-18)13-20(15-24)26-22(27)21-3-1-2-12-25-21/h4-11,15,20-21,24-25H,1-3,12-13H2,(H,26,27)/b24-15+/t20-,21-/m0/s1 -GDI InChIKey InChI 1.03 KWNFNOGHHWZOOZ-LZZAFKOHSA-N -GDI SMILES_CANONICAL CACTVS 3.385 N=C[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C@@H]3CCCCN3 -GDI SMILES CACTVS 3.385 N=C[CH](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[CH]3CCCCN3 +GDI SMILES ACDLabs 12.01 "O=C(NC(C=[N@H])Cc2ccc(c1ccc(C#N)cc1)cc2)C3NCCCC3" +GDI InChI InChI 1.03 "InChI=1S/C22H24N4O/c23-14-17-6-10-19(11-7-17)18-8-4-16(5-9-18)13-20(15-24)26-22(27)21-3-1-2-12-25-21/h4-11,15,20-21,24-25H,1-3,12-13H2,(H,26,27)/b24-15+/t20-,21-/m0/s1" +GDI InChIKey InChI 1.03 KWNFNOGHHWZOOZ-LZZAFKOHSA-N +GDI SMILES_CANONICAL CACTVS 3.385 "N=C[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C@@H]3CCCCN3" +GDI SMILES CACTVS 3.385 "N=C[CH](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[CH]3CCCCN3" GDI SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[H]/N=C/[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C@@H]3CCCCN3" -GDI SMILES "OpenEye OEToolkits" 1.9.2 c1cc(ccc1CC(C=N)NC(=O)C2CCCCN2)c3ccc(cc3)C#N +GDI SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CC(C=N)NC(=O)C2CCCCN2)c3ccc(cc3)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -GDI acedrg 243 "dictionary generator" -GDI acedrg_database 11 "data source" -GDI rdkit 2017.03.2 "Chemoinformatics tool" -GDI refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GDI acedrg 326 "dictionary generator" +GDI acedrg_database 12 "data source" +GDI rdkit 2023.03.3 "Chemoinformatics tool" +GDI servalcat 0.4.120 'optimization tool' diff --git a/g/GG1.cif b/g/GG1.cif index f3b00d8f4..48f885fd8 100644 --- a/g/GG1.cif +++ b/g/GG1.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,134 +7,192 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -GG1 GG1 "4-{[1-METHYL-2,4-DIOXO-6-(3-PHENYLPROP-1-YN-1-YL)-1,4-DIHYDROQUINAZOLIN-3(2H)-YL]METHYL}BENZOIC ACID" NON-POLYMER 51 32 . -# +GG1 GG1 "4-{[1-METHYL-2,4-DIOXO-6-(3-PHENYLPROP-1-YN-1-YL)-1,4-DIHYDROQUINAZOLIN-3(2H)-YL]METHYL}BENZOIC ACID" NON-POLYMER 51 32 . + data_comp_GG1 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -GG1 N1 N NR6 0 5.725 34.285 4.759 -GG1 C4 C CH2 0 6.388 32.945 8.226 -GG1 C5 C CR6 0 7.892 33.991 6.580 -GG1 C6 C CR16 0 8.489 35.764 2.745 -GG1 C7 C CSP 0 10.896 36.087 3.236 -GG1 C8 C CR6 0 9.587 35.634 3.627 -GG1 C10 C CR6 0 8.237 29.060 8.549 -GG1 C13 C CR16 0 7.220 29.283 7.630 -GG1 C15 C CR16 0 6.624 30.532 7.528 -GG1 C17 C CR16 0 8.053 31.354 9.262 -GG1 C20 C CR6 0 14.361 36.273 3.645 -GG1 C21 C CR6 0 7.028 31.581 8.348 -GG1 C22 C CR66 0 8.086 34.599 5.257 -GG1 C24 C C 0 8.881 27.712 8.661 -GG1 C26 C CSP 0 12.012 36.391 2.933 -GG1 O6 O O 0 8.139 26.723 8.794 -GG1 O5 O OC -1 10.124 27.659 8.614 -GG1 C19 C CR16 0 8.648 30.106 9.364 -GG1 N6 N NR6 0 6.595 33.569 6.895 -GG1 O2 O O 0 8.802 33.850 7.387 -GG1 C3 C CR66 0 6.998 34.737 4.367 -GG1 C2 C CR16 0 7.226 35.329 3.103 -GG1 C25 C CH3 0 4.571 34.421 3.843 -GG1 C1 C CR6 0 5.506 33.696 6.023 -GG1 O1 O O 0 4.400 33.307 6.352 -GG1 C23 C CR16 0 9.376 35.055 4.863 -GG1 C11 C CH2 0 13.392 36.715 2.561 -GG1 C16 C CR16 0 14.997 35.039 3.574 -GG1 C18 C CR16 0 15.884 34.637 4.565 -GG1 C14 C CR16 0 14.637 37.097 4.732 -GG1 C12 C CR16 0 15.524 36.694 5.722 -GG1 C9 C CR16 0 16.147 35.465 5.638 -GG1 H41 H H 0 6.763 33.540 8.905 -GG1 H42 H H 0 5.432 32.862 8.408 -GG1 H6 H H 0 8.620 36.157 1.896 -GG1 H13 H H 0 6.932 28.582 7.072 -GG1 H15 H H 0 5.935 30.669 6.899 -GG1 H17 H H 0 8.344 32.054 9.822 -GG1 H19 H H 0 9.336 29.968 9.991 -GG1 H2 H H 0 6.519 35.431 2.496 -GG1 H251 H H 0 3.764 34.069 4.246 -GG1 H252 H H 0 4.751 33.932 3.023 -GG1 H253 H H 0 4.434 35.359 3.633 -GG1 H23 H H 0 10.105 34.964 5.456 -GG1 H111 H H 0 13.627 36.269 1.724 -GG1 H112 H H 0 13.486 37.677 2.423 -GG1 H16 H H 0 14.822 34.467 2.843 -GG1 H18 H H 0 16.308 33.796 4.504 -GG1 H14 H H 0 14.215 37.939 4.796 -GG1 H12 H H 0 15.702 37.263 6.454 -GG1 H9 H H 0 16.749 35.192 6.311 +GG1 N1 N1 N NH0 0 -1.465 -2.390 1.034 +GG1 C4 C4 C CH2 0 -4.021 -1.675 -1.622 +GG1 C5 C5 C CR6 0 -1.663 -0.926 -1.381 +GG1 C6 C6 C CR16 0 1.945 -0.961 0.839 +GG1 C7 C7 C CSP 0 3.003 0.512 -0.837 +GG1 C8 C8 C CR6 0 1.863 -0.226 -0.364 +GG1 C10 C10 C CR6 0 -6.723 1.382 -0.202 +GG1 C13 C13 C CR16 0 -5.710 1.689 -1.104 +GG1 C15 C15 C CR16 0 -4.846 0.707 -1.556 +GG1 C17 C17 C CR16 0 -5.981 -0.911 -0.223 +GG1 C20 C20 C CR6 0 6.294 1.731 -0.698 +GG1 C21 C21 C CR6 0 -4.968 -0.608 -1.123 +GG1 C22 C22 C CR66 0 -0.428 -0.944 -0.611 +GG1 C24 C24 C C 0 -7.678 2.464 0.299 +GG1 C26 C26 C CSP 0 3.957 1.122 -1.220 +GG1 O6 O6 O O 0 -8.584 2.152 1.115 +GG1 O5 O5 O OC -1 -7.538 3.645 -0.115 +GG1 C19 C19 C CR16 0 -6.847 0.067 0.233 +GG1 N6 N6 N NH0 0 -2.736 -1.669 -0.869 +GG1 O2 O2 O O 0 -1.792 -0.309 -2.424 +GG1 C3 C3 C CR66 0 -0.344 -1.676 0.589 +GG1 C2 C2 C CR16 0 0.874 -1.666 1.300 +GG1 C25 C25 C CH3 0 -1.422 -3.171 2.286 +GG1 C1 C1 C CR6 0 -2.663 -2.392 0.318 +GG1 O1 O1 O O 0 -3.630 -3.014 0.714 +GG1 C23 C23 C CR16 0 0.683 -0.229 -1.066 +GG1 C11 C11 C CH2 0 5.135 1.866 -1.676 +GG1 C16 C16 C CR16 0 7.227 0.714 -0.834 +GG1 C18 C18 C CR16 0 8.279 0.591 0.059 +GG1 C14 C14 C CR16 0 6.439 2.617 0.359 +GG1 C12 C12 C CR16 0 7.493 2.492 1.251 +GG1 C9 C9 C CR16 0 8.410 1.480 1.100 +GG1 H41 H41 H H 0 -4.451 -2.550 -1.536 +GG1 H42 H42 H H 0 -3.858 -1.531 -2.577 +GG1 H6 H6 H H 0 2.751 -0.967 1.330 +GG1 H13 H13 H H 0 -5.606 2.572 -1.413 +GG1 H15 H15 H H 0 -4.165 0.934 -2.168 +GG1 H17 H17 H H 0 -6.081 -1.799 0.083 +GG1 H19 H19 H H 0 -7.525 -0.165 0.843 +GG1 H2 H2 H H 0 0.963 -2.144 2.103 +GG1 H251 H251 H H 0 -2.287 -3.552 2.490 +GG1 H252 H252 H H 0 -1.179 -2.592 3.025 +GG1 H253 H253 H H 0 -0.778 -3.890 2.200 +GG1 H23 H23 H H 0 0.626 0.261 -1.868 +GG1 H111 H111 H H 0 5.406 1.525 -2.556 +GG1 H112 H112 H H 0 4.897 2.813 -1.774 +GG1 H16 H16 H H 0 7.144 0.100 -1.546 +GG1 H18 H18 H H 0 8.908 -0.105 -0.048 +GG1 H14 H14 H H 0 5.814 3.315 0.469 +GG1 H12 H12 H H 0 7.579 3.104 1.964 +GG1 H9 H9 H H 0 9.127 1.396 1.708 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GG1 N1 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(CH3){1|C<4>,1|H<1>,3|C<3>} +GG1 C4 C(C[6a]C[6a]2)(N[6a]C[6a]2)(H)2 +GG1 C5 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +GG1 C6 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<3>} +GG1 C7 C(C[6a]C[6a]2)(CC) +GG1 C8 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC){1|H<1>,2|C<3>} +GG1 C10 C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>} +GG1 C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +GG1 C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +GG1 C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +GG1 C20 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +GG1 C21 C[6a](C[6a]C[6a]H)2(CN[6a]HH){1|C<3>,2|H<1>} +GG1 C22 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<2>,1|H<1>,2|C<3>,2|C<4>} +GG1 C24 C(C[6a]C[6a]2)(O)2 +GG1 C26 C(CC[6a]HH)(CC[6a]) +GG1 O6 O(CC[6a]O) +GG1 O5 O(CC[6a]O) +GG1 C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +GG1 N6 N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(CC[6a]HH){1|C<4>,2|C<3>} +GG1 O2 O(C[6a]C[6a,6a]N[6a]) +GG1 C3 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]C){1|C<3>,1|N<3>,2|H<1>,2|O<1>} +GG1 C2 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|C<4>,3|C<3>} +GG1 C25 C(N[6a]C[6a,6a]C[6a])(H)3 +GG1 C1 C[6a](N[6a]C[6a,6a]C)(N[6a]C[6a]C)(O){1|O<1>,2|C<3>} +GG1 O1 O(C[6a]N[6a]2) +GG1 C23 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|O<1>,2|N<3>} +GG1 C11 C(C[6a]C[6a]2)(CC)(H)2 +GG1 C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +GG1 C18 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +GG1 C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +GG1 C12 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +GG1 C9 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +GG1 H41 H(CC[6a]N[6a]H) +GG1 H42 H(CC[6a]N[6a]H) +GG1 H6 H(C[6a]C[6a]2) +GG1 H13 H(C[6a]C[6a]2) +GG1 H15 H(C[6a]C[6a]2) +GG1 H17 H(C[6a]C[6a]2) +GG1 H19 H(C[6a]C[6a]2) +GG1 H2 H(C[6a]C[6a,6a]C[6a]) +GG1 H251 H(CN[6a]HH) +GG1 H252 H(CN[6a]HH) +GG1 H253 H(CN[6a]HH) +GG1 H23 H(C[6a]C[6a,6a]C[6a]) +GG1 H111 H(CC[6a]CH) +GG1 H112 H(CC[6a]CH) +GG1 H16 H(C[6a]C[6a]2) +GG1 H18 H(C[6a]C[6a]2) +GG1 H14 H(C[6a]C[6a]2) +GG1 H12 H(C[6a]C[6a]2) +GG1 H9 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -GG1 N1 C25 SINGLE n 1.471 0.0100 1.471 0.0100 -GG1 N1 C3 SINGLE y 1.395 0.0104 1.395 0.0104 -GG1 N1 C1 SINGLE y 1.383 0.0156 1.383 0.0156 -GG1 C4 N6 SINGLE n 1.475 0.0100 1.475 0.0100 -GG1 C4 C21 SINGLE n 1.509 0.0100 1.509 0.0100 -GG1 C5 C22 SINGLE y 1.465 0.0128 1.465 0.0128 -GG1 C5 N6 SINGLE y 1.391 0.0100 1.391 0.0100 -GG1 C5 O2 DOUBLE n 1.222 0.0100 1.222 0.0100 -GG1 C6 C2 DOUBLE y 1.379 0.0113 1.379 0.0113 -GG1 C6 C8 SINGLE y 1.413 0.0110 1.413 0.0110 -GG1 C7 C26 TRIPLE n 1.195 0.0100 1.195 0.0100 -GG1 C7 C8 SINGLE n 1.439 0.0120 1.439 0.0120 -GG1 C8 C23 DOUBLE y 1.380 0.0100 1.380 0.0100 -GG1 C10 C13 DOUBLE y 1.385 0.0100 1.385 0.0100 -GG1 C10 C19 SINGLE y 1.385 0.0100 1.385 0.0100 -GG1 C10 C24 SINGLE n 1.498 0.0200 1.498 0.0200 -GG1 C13 C15 SINGLE y 1.384 0.0100 1.384 0.0100 -GG1 C15 C21 DOUBLE y 1.388 0.0100 1.388 0.0100 -GG1 C17 C21 SINGLE y 1.388 0.0100 1.388 0.0100 -GG1 C17 C19 DOUBLE y 1.383 0.0100 1.383 0.0100 -GG1 C20 C16 DOUBLE y 1.386 0.0103 1.386 0.0103 -GG1 C20 C11 SINGLE n 1.520 0.0100 1.520 0.0100 -GG1 C20 C14 SINGLE y 1.386 0.0103 1.386 0.0103 -GG1 C22 C3 DOUBLE y 1.404 0.0111 1.404 0.0111 -GG1 C22 C23 SINGLE y 1.408 0.0179 1.408 0.0179 -GG1 C24 O6 DOUBLE n 1.244 0.0200 1.244 0.0200 -GG1 C24 O5 SINGLE n 1.244 0.0200 1.244 0.0200 -GG1 C26 C11 SINGLE n 1.466 0.0100 1.466 0.0100 -GG1 N6 C1 SINGLE y 1.390 0.0106 1.390 0.0106 -GG1 C3 C2 SINGLE y 1.405 0.0100 1.405 0.0100 -GG1 C1 O1 DOUBLE n 1.215 0.0100 1.215 0.0100 -GG1 C16 C18 SINGLE y 1.386 0.0100 1.386 0.0100 -GG1 C18 C9 DOUBLE y 1.376 0.0124 1.376 0.0124 -GG1 C14 C12 DOUBLE y 1.386 0.0100 1.386 0.0100 -GG1 C12 C9 SINGLE y 1.376 0.0124 1.376 0.0124 -GG1 C4 H41 SINGLE n 1.089 0.0100 0.977 0.0114 -GG1 C4 H42 SINGLE n 1.089 0.0100 0.977 0.0114 -GG1 C6 H6 SINGLE n 1.082 0.0130 0.945 0.0181 -GG1 C13 H13 SINGLE n 1.082 0.0130 0.941 0.0168 -GG1 C15 H15 SINGLE n 1.082 0.0130 0.943 0.0173 -GG1 C17 H17 SINGLE n 1.082 0.0130 0.943 0.0173 -GG1 C19 H19 SINGLE n 1.082 0.0130 0.941 0.0168 -GG1 C2 H2 SINGLE n 1.082 0.0130 0.939 0.0151 -GG1 C25 H251 SINGLE n 1.089 0.0100 0.971 0.0182 -GG1 C25 H252 SINGLE n 1.089 0.0100 0.971 0.0182 -GG1 C25 H253 SINGLE n 1.089 0.0100 0.971 0.0182 -GG1 C23 H23 SINGLE n 1.082 0.0130 0.945 0.0200 -GG1 C11 H111 SINGLE n 1.089 0.0100 0.977 0.0103 -GG1 C11 H112 SINGLE n 1.089 0.0100 0.977 0.0103 -GG1 C16 H16 SINGLE n 1.082 0.0130 0.944 0.0174 -GG1 C18 H18 SINGLE n 1.082 0.0130 0.944 0.0175 -GG1 C14 H14 SINGLE n 1.082 0.0130 0.944 0.0174 -GG1 C12 H12 SINGLE n 1.082 0.0130 0.944 0.0175 -GG1 C9 H9 SINGLE n 1.082 0.0130 0.944 0.0161 +GG1 N1 C25 SINGLE n 1.468 0.0100 1.468 0.0100 +GG1 N1 C3 SINGLE y 1.392 0.0100 1.392 0.0100 +GG1 N1 C1 SINGLE y 1.385 0.0127 1.385 0.0127 +GG1 C4 N6 SINGLE n 1.483 0.0100 1.483 0.0100 +GG1 C4 C21 SINGLE n 1.509 0.0100 1.509 0.0100 +GG1 C5 C22 SINGLE y 1.456 0.0100 1.456 0.0100 +GG1 C5 N6 SINGLE y 1.400 0.0104 1.400 0.0104 +GG1 C5 O2 DOUBLE n 1.218 0.0100 1.218 0.0100 +GG1 C6 C2 DOUBLE y 1.363 0.0100 1.363 0.0100 +GG1 C6 C8 SINGLE y 1.415 0.0100 1.415 0.0100 +GG1 C7 C26 TRIPLE n 1.195 0.0153 1.195 0.0153 +GG1 C7 C8 SINGLE n 1.438 0.0100 1.438 0.0100 +GG1 C8 C23 DOUBLE y 1.377 0.0121 1.377 0.0121 +GG1 C10 C13 DOUBLE y 1.387 0.0101 1.387 0.0101 +GG1 C10 C19 SINGLE y 1.387 0.0101 1.387 0.0101 +GG1 C10 C24 SINGLE n 1.507 0.0165 1.507 0.0165 +GG1 C13 C15 SINGLE y 1.384 0.0100 1.384 0.0100 +GG1 C15 C21 DOUBLE y 1.389 0.0100 1.389 0.0100 +GG1 C17 C21 SINGLE y 1.389 0.0100 1.389 0.0100 +GG1 C17 C19 DOUBLE y 1.384 0.0103 1.384 0.0103 +GG1 C20 C16 DOUBLE y 1.385 0.0122 1.385 0.0122 +GG1 C20 C11 SINGLE n 1.521 0.0100 1.521 0.0100 +GG1 C20 C14 SINGLE y 1.385 0.0122 1.385 0.0122 +GG1 C22 C3 DOUBLE y 1.405 0.0100 1.405 0.0100 +GG1 C22 C23 SINGLE y 1.394 0.0114 1.394 0.0114 +GG1 C24 O6 DOUBLE n 1.255 0.0175 1.255 0.0175 +GG1 C24 O5 SINGLE n 1.255 0.0175 1.255 0.0175 +GG1 C26 C11 SINGLE n 1.466 0.0100 1.466 0.0100 +GG1 N6 C1 SINGLE y 1.389 0.0100 1.389 0.0100 +GG1 C3 C2 SINGLE y 1.403 0.0100 1.403 0.0100 +GG1 C1 O1 DOUBLE n 1.215 0.0100 1.215 0.0100 +GG1 C16 C18 SINGLE y 1.386 0.0131 1.386 0.0131 +GG1 C18 C9 DOUBLE y 1.376 0.0151 1.376 0.0151 +GG1 C14 C12 DOUBLE y 1.386 0.0131 1.386 0.0131 +GG1 C12 C9 SINGLE y 1.376 0.0151 1.376 0.0151 +GG1 C4 H41 SINGLE n 1.092 0.0100 0.979 0.0125 +GG1 C4 H42 SINGLE n 1.092 0.0100 0.979 0.0125 +GG1 C6 H6 SINGLE n 1.085 0.0150 0.944 0.0189 +GG1 C13 H13 SINGLE n 1.085 0.0150 0.942 0.0169 +GG1 C15 H15 SINGLE n 1.085 0.0150 0.944 0.0143 +GG1 C17 H17 SINGLE n 1.085 0.0150 0.944 0.0143 +GG1 C19 H19 SINGLE n 1.085 0.0150 0.942 0.0169 +GG1 C2 H2 SINGLE n 1.085 0.0150 0.943 0.0200 +GG1 C25 H251 SINGLE n 1.092 0.0100 0.969 0.0163 +GG1 C25 H252 SINGLE n 1.092 0.0100 0.969 0.0163 +GG1 C25 H253 SINGLE n 1.092 0.0100 0.969 0.0163 +GG1 C23 H23 SINGLE n 1.085 0.0150 0.943 0.0176 +GG1 C11 H111 SINGLE n 1.092 0.0100 0.981 0.0102 +GG1 C11 H112 SINGLE n 1.092 0.0100 0.981 0.0102 +GG1 C16 H16 SINGLE n 1.085 0.0150 0.944 0.0143 +GG1 C18 H18 SINGLE n 1.085 0.0150 0.944 0.0180 +GG1 C14 H14 SINGLE n 1.085 0.0150 0.944 0.0143 +GG1 C12 H12 SINGLE n 1.085 0.0150 0.944 0.0180 +GG1 C9 H9 SINGLE n 1.085 0.0150 0.944 0.0170 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -143,95 +200,96 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -GG1 C25 N1 C3 120.359 1.50 -GG1 C25 N1 C1 117.749 1.50 -GG1 C3 N1 C1 121.892 1.50 -GG1 N6 C4 C21 113.143 1.57 -GG1 N6 C4 H41 107.902 1.76 -GG1 N6 C4 H42 107.902 1.76 -GG1 C21 C4 H41 109.014 1.50 -GG1 C21 C4 H42 109.014 1.50 -GG1 H41 C4 H42 107.859 1.50 -GG1 C22 C5 N6 116.375 1.50 -GG1 C22 C5 O2 123.917 1.50 -GG1 N6 C5 O2 119.708 1.50 -GG1 C2 C6 C8 121.212 1.50 -GG1 C2 C6 H6 119.403 1.50 -GG1 C8 C6 H6 119.385 1.50 -GG1 C26 C7 C8 176.822 1.59 -GG1 C6 C8 C7 120.204 1.50 -GG1 C6 C8 C23 118.732 1.50 -GG1 C7 C8 C23 121.064 1.50 -GG1 C13 C10 C19 119.079 1.50 -GG1 C13 C10 C24 120.461 1.50 -GG1 C19 C10 C24 120.461 1.50 -GG1 C10 C13 C15 120.455 1.50 -GG1 C10 C13 H13 119.846 1.50 -GG1 C15 C13 H13 119.699 1.50 -GG1 C13 C15 C21 120.706 1.50 -GG1 C13 C15 H15 119.593 1.50 -GG1 C21 C15 H15 119.701 1.50 -GG1 C21 C17 C19 120.706 1.50 -GG1 C21 C17 H17 119.701 1.50 -GG1 C19 C17 H17 119.593 1.50 -GG1 C16 C20 C11 120.970 1.50 -GG1 C16 C20 C14 118.060 1.50 -GG1 C11 C20 C14 120.970 1.50 -GG1 C4 C21 C15 120.701 1.50 -GG1 C4 C21 C17 120.701 1.50 -GG1 C15 C21 C17 118.599 1.50 -GG1 C5 C22 C3 120.176 1.50 -GG1 C5 C22 C23 120.552 1.50 -GG1 C3 C22 C23 119.272 1.50 -GG1 C10 C24 O6 117.791 1.50 -GG1 C10 C24 O5 117.791 1.50 -GG1 O6 C24 O5 124.418 1.50 -GG1 C7 C26 C11 180.000 3.00 -GG1 C10 C19 C17 120.455 1.50 -GG1 C10 C19 H19 119.846 1.50 -GG1 C17 C19 H19 119.699 1.50 -GG1 C4 N6 C5 117.540 1.50 -GG1 C4 N6 C1 118.363 1.50 -GG1 C5 N6 C1 124.097 1.50 -GG1 N1 C3 C22 119.758 1.50 -GG1 N1 C3 C2 120.645 1.50 -GG1 C22 C3 C2 119.597 1.50 -GG1 C6 C2 C3 120.207 1.50 -GG1 C6 C2 H2 119.979 1.50 -GG1 C3 C2 H2 119.815 1.50 -GG1 N1 C25 H251 109.474 1.50 -GG1 N1 C25 H252 109.474 1.50 -GG1 N1 C25 H253 109.474 1.50 -GG1 H251 C25 H252 109.454 1.88 -GG1 H251 C25 H253 109.454 1.88 -GG1 H252 C25 H253 109.454 1.88 -GG1 N1 C1 N6 117.703 1.50 -GG1 N1 C1 O1 121.346 1.50 -GG1 N6 C1 O1 120.951 1.50 -GG1 C8 C23 C22 120.981 1.50 -GG1 C8 C23 H23 119.445 1.50 -GG1 C22 C23 H23 119.574 1.50 -GG1 C20 C11 C26 110.391 2.26 -GG1 C20 C11 H111 108.985 1.50 -GG1 C20 C11 H112 108.985 1.50 -GG1 C26 C11 H111 110.098 1.50 -GG1 C26 C11 H112 110.098 1.50 -GG1 H111 C11 H112 107.820 1.50 -GG1 C20 C16 C18 120.624 1.50 -GG1 C20 C16 H16 119.591 1.50 -GG1 C18 C16 H16 119.786 1.50 -GG1 C16 C18 C9 120.325 1.50 -GG1 C16 C18 H18 119.792 1.50 -GG1 C9 C18 H18 119.883 1.50 -GG1 C20 C14 C12 120.624 1.50 -GG1 C20 C14 H14 119.591 1.50 -GG1 C12 C14 H14 119.786 1.50 -GG1 C14 C12 C9 120.325 1.50 -GG1 C14 C12 H12 119.792 1.50 -GG1 C9 C12 H12 119.883 1.50 -GG1 C18 C9 C12 120.043 1.50 -GG1 C18 C9 H9 119.979 1.50 -GG1 C12 C9 H9 119.979 1.50 +GG1 C25 N1 C3 120.229 1.50 +GG1 C25 N1 C1 117.807 1.50 +GG1 C3 N1 C1 121.964 1.50 +GG1 N6 C4 C21 111.825 3.00 +GG1 N6 C4 H41 107.902 3.00 +GG1 N6 C4 H42 107.902 3.00 +GG1 C21 C4 H41 108.991 1.50 +GG1 C21 C4 H42 108.991 1.50 +GG1 H41 C4 H42 107.956 1.50 +GG1 C22 C5 N6 116.509 1.50 +GG1 C22 C5 O2 123.742 1.50 +GG1 N6 C5 O2 119.749 1.50 +GG1 C2 C6 C8 120.666 1.50 +GG1 C2 C6 H6 119.509 1.50 +GG1 C8 C6 H6 119.825 1.50 +GG1 C26 C7 C8 180.000 3.00 +GG1 C6 C8 C7 120.054 1.50 +GG1 C6 C8 C23 119.159 1.50 +GG1 C7 C8 C23 120.787 1.50 +GG1 C13 C10 C19 119.271 1.50 +GG1 C13 C10 C24 120.365 1.50 +GG1 C19 C10 C24 120.365 1.50 +GG1 C10 C13 C15 120.326 1.50 +GG1 C10 C13 H13 119.930 1.50 +GG1 C15 C13 H13 119.743 1.50 +GG1 C13 C15 C21 120.753 1.50 +GG1 C13 C15 H15 119.579 1.50 +GG1 C21 C15 H15 119.668 1.50 +GG1 C21 C17 C19 120.753 1.50 +GG1 C21 C17 H17 119.668 1.50 +GG1 C19 C17 H17 119.579 1.50 +GG1 C16 C20 C11 120.965 2.39 +GG1 C16 C20 C14 118.071 1.50 +GG1 C11 C20 C14 120.965 2.39 +GG1 C4 C21 C15 120.715 2.06 +GG1 C4 C21 C17 120.715 2.06 +GG1 C15 C21 C17 118.570 1.50 +GG1 C5 C22 C3 120.165 1.50 +GG1 C5 C22 C23 120.501 1.66 +GG1 C3 C22 C23 119.334 1.50 +GG1 C10 C24 O6 117.818 1.93 +GG1 C10 C24 O5 117.818 1.93 +GG1 O6 C24 O5 124.364 2.43 +GG1 C7 C26 C11 180.000 3.00 +GG1 C10 C19 C17 120.326 1.50 +GG1 C10 C19 H19 119.930 1.50 +GG1 C17 C19 H19 119.743 1.50 +GG1 C4 N6 C5 118.091 1.50 +GG1 C4 N6 C1 118.140 1.50 +GG1 C5 N6 C1 123.768 3.00 +GG1 N1 C3 C22 119.758 1.50 +GG1 N1 C3 C2 120.736 1.50 +GG1 C22 C3 C2 119.506 1.50 +GG1 C6 C2 C3 120.260 1.50 +GG1 C6 C2 H2 119.868 1.50 +GG1 C3 C2 H2 119.872 1.50 +GG1 N1 C25 H251 109.422 1.50 +GG1 N1 C25 H252 109.422 1.50 +GG1 N1 C25 H253 109.422 1.50 +GG1 H251 C25 H252 109.451 3.00 +GG1 H251 C25 H253 109.451 3.00 +GG1 H252 C25 H253 109.451 3.00 +GG1 N1 C1 N6 117.837 1.50 +GG1 N1 C1 O1 121.272 1.50 +GG1 N6 C1 O1 120.892 1.50 +GG1 C8 C23 C22 121.075 1.50 +GG1 C8 C23 H23 119.501 1.50 +GG1 C22 C23 H23 119.424 1.77 +GG1 C20 C11 C26 111.099 3.00 +GG1 C20 C11 H111 109.027 1.50 +GG1 C20 C11 H112 109.027 1.50 +GG1 C26 C11 H111 108.778 1.50 +GG1 C26 C11 H112 108.778 1.50 +GG1 H111 C11 H112 108.071 1.50 +GG1 C20 C16 C18 120.673 1.50 +GG1 C20 C16 H16 119.564 1.50 +GG1 C18 C16 H16 119.763 1.50 +GG1 C16 C18 C9 120.297 1.50 +GG1 C16 C18 H18 119.796 1.50 +GG1 C9 C18 H18 119.907 1.50 +GG1 C20 C14 C12 120.673 1.50 +GG1 C20 C14 H14 119.564 1.50 +GG1 C12 C14 H14 119.763 1.50 +GG1 C14 C12 C9 120.297 1.50 +GG1 C14 C12 H12 119.796 1.50 +GG1 C9 C12 H12 119.907 1.50 +GG1 C18 C9 C12 119.995 1.50 +GG1 C18 C9 H9 120.000 1.50 +GG1 C12 C9 H9 120.000 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -242,107 +300,143 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -GG1 const_42 C22 C3 N1 C25 180.000 10.0 2 -GG1 sp2_sp3_1 C3 N1 C25 H251 150.000 10.0 6 -GG1 const_80 O1 C1 N1 C25 0.000 10.0 2 -GG1 sp2_sp3_20 C16 C20 C11 C26 -90.000 10.0 6 -GG1 const_22 C18 C16 C20 C11 180.000 10.0 2 -GG1 const_90 C12 C14 C20 C11 180.000 10.0 2 -GG1 const_45 C5 C22 C3 N1 0.000 10.0 2 -GG1 const_71 C5 C22 C23 C8 180.000 10.0 2 -GG1 sp3_sp3_1 C7 C26 C11 C20 180.000 10.0 3 -GG1 const_60 O1 C1 N6 C4 0.000 10.0 2 -GG1 sp2_sp3_14 C15 C21 C4 N6 -90.000 10.0 6 -GG1 sp2_sp3_8 C5 N6 C4 C21 -90.000 10.0 6 -GG1 const_66 C6 C2 C3 N1 180.000 10.0 2 -GG1 const_25 C20 C16 C18 C9 0.000 10.0 2 -GG1 const_29 C16 C18 C9 C12 0.000 10.0 2 -GG1 const_37 C9 C12 C14 C20 0.000 10.0 2 -GG1 const_50 C3 C22 C5 O2 180.000 10.0 2 -GG1 const_56 O2 C5 N6 C4 0.000 10.0 2 -GG1 const_33 C14 C12 C9 C18 0.000 10.0 2 -GG1 const_61 C3 C2 C6 C8 0.000 10.0 2 -GG1 const_82 C2 C6 C8 C7 180.000 10.0 2 -GG1 other_tor_1 C11 C26 C7 C8 180.000 10.0 1 -GG1 other_tor_2 C26 C7 C8 C6 90.000 10.0 1 -GG1 const_74 C22 C23 C8 C7 180.000 10.0 2 -GG1 sp2_sp2_1 C13 C10 C24 O6 180.000 5.0 2 -GG1 const_87 C24 C10 C19 C17 180.000 10.0 2 -GG1 const_sp2_sp2_3 C24 C10 C13 C15 180.000 5.0 2 -GG1 const_sp2_sp2_5 C10 C13 C15 C21 0.000 5.0 2 -GG1 const_10 C13 C15 C21 C4 180.000 10.0 2 -GG1 const_14 C19 C17 C21 C4 180.000 10.0 2 -GG1 const_17 C21 C17 C19 C10 0.000 10.0 2 +GG1 const_0 C22 C3 N1 C25 180.000 0.0 1 +GG1 sp2_sp3_1 C3 N1 C25 H251 150.000 20.0 6 +GG1 const_1 O1 C1 N1 C25 0.000 0.0 1 +GG1 sp2_sp3_2 C16 C20 C11 C26 -90.000 20.0 6 +GG1 const_2 C18 C16 C20 C11 180.000 0.0 1 +GG1 const_3 C12 C14 C20 C11 180.000 0.0 1 +GG1 const_4 C5 C22 C3 N1 0.000 0.0 1 +GG1 const_5 C5 C22 C23 C8 180.000 0.0 1 +GG1 const_6 O1 C1 N6 C4 0.000 0.0 1 +GG1 sp2_sp3_3 C15 C21 C4 N6 -90.000 20.0 6 +GG1 sp2_sp3_4 C5 N6 C4 C21 -90.000 20.0 6 +GG1 const_7 C6 C2 C3 N1 180.000 0.0 1 +GG1 const_8 C20 C16 C18 C9 0.000 0.0 1 +GG1 const_9 C16 C18 C9 C12 0.000 0.0 1 +GG1 const_10 C9 C12 C14 C20 0.000 0.0 1 +GG1 const_11 C3 C22 C5 O2 180.000 0.0 1 +GG1 const_12 O2 C5 N6 C4 0.000 0.0 1 +GG1 const_13 C14 C12 C9 C18 0.000 0.0 1 +GG1 const_14 C3 C2 C6 C8 0.000 0.0 1 +GG1 const_15 C2 C6 C8 C7 180.000 0.0 1 +GG1 const_16 C22 C23 C8 C7 180.000 0.0 1 +GG1 sp2_sp2_1 C13 C10 C24 O6 180.000 5.0 2 +GG1 const_17 C24 C10 C19 C17 180.000 0.0 1 +GG1 const_18 C24 C10 C13 C15 180.000 0.0 1 +GG1 const_19 C10 C13 C15 C21 0.000 0.0 1 +GG1 const_20 C13 C15 C21 C4 180.000 0.0 1 +GG1 const_21 C19 C17 C21 C4 180.000 0.0 1 +GG1 const_22 C21 C17 C19 C10 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -GG1 plan-1 C1 0.020 -GG1 plan-1 C2 0.020 -GG1 plan-1 C22 0.020 -GG1 plan-1 C23 0.020 -GG1 plan-1 C25 0.020 -GG1 plan-1 C3 0.020 -GG1 plan-1 C4 0.020 -GG1 plan-1 C5 0.020 -GG1 plan-1 C6 0.020 -GG1 plan-1 C7 0.020 -GG1 plan-1 C8 0.020 -GG1 plan-1 H2 0.020 -GG1 plan-1 H23 0.020 -GG1 plan-1 H6 0.020 -GG1 plan-1 N1 0.020 -GG1 plan-1 N6 0.020 -GG1 plan-1 O1 0.020 -GG1 plan-1 O2 0.020 -GG1 plan-2 C11 0.020 -GG1 plan-2 C12 0.020 -GG1 plan-2 C14 0.020 -GG1 plan-2 C16 0.020 -GG1 plan-2 C18 0.020 -GG1 plan-2 C20 0.020 -GG1 plan-2 C9 0.020 -GG1 plan-2 H12 0.020 -GG1 plan-2 H14 0.020 -GG1 plan-2 H16 0.020 -GG1 plan-2 H18 0.020 -GG1 plan-2 H9 0.020 -GG1 plan-3 C10 0.020 -GG1 plan-3 C13 0.020 -GG1 plan-3 C15 0.020 -GG1 plan-3 C17 0.020 -GG1 plan-3 C19 0.020 -GG1 plan-3 C21 0.020 -GG1 plan-3 C24 0.020 -GG1 plan-3 C4 0.020 -GG1 plan-3 H13 0.020 -GG1 plan-3 H15 0.020 -GG1 plan-3 H17 0.020 -GG1 plan-3 H19 0.020 -GG1 plan-4 C10 0.020 -GG1 plan-4 C24 0.020 -GG1 plan-4 O5 0.020 -GG1 plan-4 O6 0.020 +GG1 plan-1 C1 0.020 +GG1 plan-1 C2 0.020 +GG1 plan-1 C22 0.020 +GG1 plan-1 C23 0.020 +GG1 plan-1 C25 0.020 +GG1 plan-1 C3 0.020 +GG1 plan-1 C4 0.020 +GG1 plan-1 C5 0.020 +GG1 plan-1 N1 0.020 +GG1 plan-1 N6 0.020 +GG1 plan-1 O1 0.020 +GG1 plan-1 O2 0.020 +GG1 plan-2 C11 0.020 +GG1 plan-2 C12 0.020 +GG1 plan-2 C14 0.020 +GG1 plan-2 C16 0.020 +GG1 plan-2 C18 0.020 +GG1 plan-2 C20 0.020 +GG1 plan-2 C9 0.020 +GG1 plan-2 H12 0.020 +GG1 plan-2 H14 0.020 +GG1 plan-2 H16 0.020 +GG1 plan-2 H18 0.020 +GG1 plan-2 H9 0.020 +GG1 plan-3 C10 0.020 +GG1 plan-3 C13 0.020 +GG1 plan-3 C15 0.020 +GG1 plan-3 C17 0.020 +GG1 plan-3 C19 0.020 +GG1 plan-3 C21 0.020 +GG1 plan-3 C24 0.020 +GG1 plan-3 C4 0.020 +GG1 plan-3 H13 0.020 +GG1 plan-3 H15 0.020 +GG1 plan-3 H17 0.020 +GG1 plan-3 H19 0.020 +GG1 plan-4 C2 0.020 +GG1 plan-4 C22 0.020 +GG1 plan-4 C23 0.020 +GG1 plan-4 C3 0.020 +GG1 plan-4 C5 0.020 +GG1 plan-4 C6 0.020 +GG1 plan-4 C7 0.020 +GG1 plan-4 C8 0.020 +GG1 plan-4 H2 0.020 +GG1 plan-4 H23 0.020 +GG1 plan-4 H6 0.020 +GG1 plan-4 N1 0.020 +GG1 plan-5 C10 0.020 +GG1 plan-5 C24 0.020 +GG1 plan-5 O5 0.020 +GG1 plan-5 O6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +GG1 ring-1 N1 YES +GG1 ring-1 C5 YES +GG1 ring-1 C22 YES +GG1 ring-1 N6 YES +GG1 ring-1 C3 YES +GG1 ring-1 C1 YES +GG1 ring-2 C20 YES +GG1 ring-2 C16 YES +GG1 ring-2 C18 YES +GG1 ring-2 C14 YES +GG1 ring-2 C12 YES +GG1 ring-2 C9 YES +GG1 ring-3 C10 YES +GG1 ring-3 C13 YES +GG1 ring-3 C15 YES +GG1 ring-3 C17 YES +GG1 ring-3 C21 YES +GG1 ring-3 C19 YES +GG1 ring-4 C6 YES +GG1 ring-4 C8 YES +GG1 ring-4 C22 YES +GG1 ring-4 C3 YES +GG1 ring-4 C2 YES +GG1 ring-4 C23 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -GG1 SMILES ACDLabs 10.04 O=C(O)c1ccc(cc1)CN4C(=O)c3c(ccc(C#CCc2ccccc2)c3)N(C4=O)C -GG1 SMILES_CANONICAL CACTVS 3.341 CN1C(=O)N(Cc2ccc(cc2)C(O)=O)C(=O)c3cc(ccc13)C#CCc4ccccc4 -GG1 SMILES CACTVS 3.341 CN1C(=O)N(Cc2ccc(cc2)C(O)=O)C(=O)c3cc(ccc13)C#CCc4ccccc4 -GG1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN1c2ccc(cc2C(=O)N(C1=O)Cc3ccc(cc3)C(=O)O)C#CCc4ccccc4 -GG1 SMILES "OpenEye OEToolkits" 1.5.0 CN1c2ccc(cc2C(=O)N(C1=O)Cc3ccc(cc3)C(=O)O)C#CCc4ccccc4 -GG1 InChI InChI 1.03 InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31) -GG1 InChIKey InChI 1.03 FLTYDFYSVZBKOB-UHFFFAOYSA-N +GG1 SMILES ACDLabs 10.04 "O=C(O)c1ccc(cc1)CN4C(=O)c3c(ccc(C#CCc2ccccc2)c3)N(C4=O)C" +GG1 SMILES_CANONICAL CACTVS 3.341 "CN1C(=O)N(Cc2ccc(cc2)C(O)=O)C(=O)c3cc(ccc13)C#CCc4ccccc4" +GG1 SMILES CACTVS 3.341 "CN1C(=O)N(Cc2ccc(cc2)C(O)=O)C(=O)c3cc(ccc13)C#CCc4ccccc4" +GG1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1c2ccc(cc2C(=O)N(C1=O)Cc3ccc(cc3)C(=O)O)C#CCc4ccccc4" +GG1 SMILES "OpenEye OEToolkits" 1.5.0 "CN1c2ccc(cc2C(=O)N(C1=O)Cc3ccc(cc3)C(=O)O)C#CCc4ccccc4" +GG1 InChI InChI 1.03 "InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)" +GG1 InChIKey InChI 1.03 FLTYDFYSVZBKOB-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -GG1 acedrg 243 "dictionary generator" -GG1 acedrg_database 11 "data source" -GG1 rdkit 2017.03.2 "Chemoinformatics tool" -GG1 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GG1 acedrg 326 "dictionary generator" +GG1 acedrg_database 12 "data source" +GG1 rdkit 2023.03.3 "Chemoinformatics tool" +GG1 servalcat 0.4.120 'optimization tool' diff --git a/g/GGK.cif b/g/GGK.cif index 1a18fcb21..3d6ba3ba1 100644 --- a/g/GGK.cif +++ b/g/GGK.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,107 +7,153 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -GGK GGK 4-[3-(methylsulfonylamino)prop-1-ynyl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzenesulfonamide NON-POLYMER 39 24 . -# +GGK GGK "4-[3-(methylsulfonylamino)prop-1-ynyl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzenesulfonamide" NON-POLYMER 39 24 . + data_comp_GGK -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -GGK C4 C CSP 0 7.885 27.334 3.765 -GGK C5 C CR6 0 9.316 27.462 3.675 -GGK C6 C CR16 0 9.948 27.568 2.434 -GGK C11 C CH2 0 15.548 29.869 2.975 -GGK C7 C CR16 0 11.324 27.691 2.349 -GGK C8 C CR6 0 12.086 27.707 3.502 -GGK C9 C CR16 0 11.480 27.605 4.742 -GGK C10 C CR16 0 10.105 27.482 4.828 -GGK C12 C CH2 0 15.748 31.322 3.369 -GGK C13 C CT 0 15.247 32.313 2.338 -GGK N1 N NT1 0 4.796 26.316 2.542 -GGK N2 N NT1 0 14.173 29.439 3.271 -GGK C3 C CSP 0 6.699 27.201 3.771 -GGK C1 C CH3 0 3.929 26.110 -0.031 -GGK S1 S S3 0 4.494 27.203 1.222 -GGK O1 O O 0 5.742 27.759 0.789 -GGK O2 O O 0 3.416 28.092 1.549 -GGK C2 C CH2 0 5.251 26.982 3.772 -GGK S2 S S3 0 13.839 27.865 3.386 -GGK O3 O O 0 14.416 27.408 4.613 -GGK O4 O O 0 14.254 27.265 2.155 -GGK F1 F F 0 15.979 32.309 1.227 -GGK F2 F F 0 13.995 32.067 1.959 -GGK F3 F F 0 15.260 33.566 2.786 -GGK H1 H H 0 9.436 27.557 1.646 -GGK H2 H H 0 16.182 29.312 3.473 -GGK H3 H H 0 15.731 29.758 2.018 -GGK H4 H H 0 11.740 27.763 1.504 -GGK H5 H H 0 12.002 27.618 5.529 -GGK H6 H H 0 9.699 27.412 5.673 -GGK H7 H H 0 16.705 31.476 3.520 -GGK H8 H H 0 15.284 31.483 4.218 -GGK H9 H H 0 4.129 25.761 2.699 -GGK H10 H H 0 13.571 29.870 2.831 -GGK H11 H H 0 4.592 25.419 -0.176 -GGK H12 H H 0 3.791 26.607 -0.851 -GGK H13 H H 0 3.094 25.706 0.249 -GGK H14 H H 0 5.007 26.428 4.545 -GGK H15 H H 0 4.791 27.844 3.863 +GGK C4 C1 C CSP 0 7.866 27.335 3.742 +GGK C5 C2 C CR6 0 9.303 27.478 3.660 +GGK C6 C3 C CR16 0 9.921 27.686 2.435 +GGK C11 C4 C CH2 0 15.558 29.915 3.037 +GGK C7 C5 C CR16 0 11.293 27.820 2.345 +GGK C8 C6 C CR6 0 12.067 27.742 3.495 +GGK C9 C7 C CR16 0 11.463 27.531 4.728 +GGK C10 C8 C CR16 0 10.089 27.400 4.801 +GGK C12 C9 C CH2 0 15.772 31.399 3.316 +GGK C13 C10 C CT 0 15.273 32.349 2.274 +GGK N1 N1 N N31 0 4.729 26.335 2.603 +GGK N2 N2 N N31 0 14.161 29.485 3.238 +GGK C3 C11 C CSP 0 6.687 27.197 3.786 +GGK C1 C12 C CH3 0 3.837 26.000 0.007 +GGK S1 S1 S S3 0 4.491 27.160 1.229 +GGK O1 O1 O O 0 5.771 27.600 0.770 +GGK O2 O2 O O 0 3.480 28.135 1.491 +GGK C2 C13 C CH2 0 5.232 27.010 3.811 +GGK S2 S2 S S3 0 13.833 27.910 3.371 +GGK O3 O3 O O 0 14.418 27.466 4.605 +GGK O4 O4 O O 0 14.240 27.288 2.143 +GGK F1 F1 F F 0 15.846 32.177 1.091 +GGK F2 F2 F F 0 13.968 32.259 2.065 +GGK F3 F3 F F 0 15.499 33.612 2.602 +GGK H1 H1 H H 0 9.399 27.740 1.652 +GGK H2 H2 H H 0 16.142 29.397 3.628 +GGK H3 H3 H H 0 15.824 29.722 2.114 +GGK H4 H4 H H 0 11.699 27.961 1.513 +GGK H5 H5 H H 0 11.981 27.478 5.505 +GGK H6 H6 H H 0 9.683 27.257 5.640 +GGK H7 H7 H H 0 15.336 31.621 4.166 +GGK H8 H8 H H 0 16.733 31.555 3.437 +GGK H9 H9 H H 0 5.180 25.603 2.438 +GGK H10 H10 H H 0 13.681 29.968 3.762 +GGK H11 H11 H H 0 3.000 25.630 0.329 +GGK H12 H12 H H 0 4.476 25.284 -0.133 +GGK H13 H13 H H 0 3.684 26.466 -0.831 +GGK H14 H14 H H 0 4.988 26.478 4.600 +GGK H15 H15 H H 0 4.795 27.885 3.896 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GGK C4 C(C[6a]C[6a]2)(CC) +GGK C5 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +GGK C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +GGK C11 C(CCHH)(NHS)(H)2 +GGK C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>} +GGK C8 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +GGK C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>} +GGK C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +GGK C12 C(CHHN)(CF3)(H)2 +GGK C13 C(CCHH)(F)3 +GGK N1 N(CCHH)(SCOO)(H) +GGK N2 N(SC[6a]OO)(CCHH)(H) +GGK C3 C(CC[6a])(CHHN) +GGK C1 C(SNOO)(H)3 +GGK S1 S(CH3)(NCH)(O)2 +GGK O1 O(SCNO) +GGK O2 O(SCNO) +GGK C2 C(NHS)(CC)(H)2 +GGK S2 S(C[6a]C[6a]2)(NCH)(O)2 +GGK O3 O(SC[6a]NO) +GGK O4 O(SC[6a]NO) +GGK F1 F(CCFF) +GGK F2 F(CCFF) +GGK F3 F(CCFF) +GGK H1 H(C[6a]C[6a]2) +GGK H2 H(CCHN) +GGK H3 H(CCHN) +GGK H4 H(C[6a]C[6a]2) +GGK H5 H(C[6a]C[6a]2) +GGK H6 H(C[6a]C[6a]2) +GGK H7 H(CCCH) +GGK H8 H(CCCH) +GGK H9 H(NCS) +GGK H10 H(NCS) +GGK H11 H(CHHS) +GGK H12 H(CHHS) +GGK H13 H(CHHS) +GGK H14 H(CCHN) +GGK H15 H(CCHN) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -GGK C13 F2 SINGLE n 1.331 0.0122 1.331 0.0122 -GGK S2 O4 DOUBLE n 1.431 0.0100 1.431 0.0100 -GGK C13 F3 SINGLE n 1.331 0.0122 1.331 0.0122 -GGK C13 F1 SINGLE n 1.331 0.0122 1.331 0.0122 -GGK C12 C13 SINGLE n 1.511 0.0200 1.511 0.0200 -GGK C1 S1 SINGLE n 1.756 0.0100 1.756 0.0100 -GGK C6 C7 SINGLE y 1.380 0.0100 1.380 0.0100 -GGK C7 C8 DOUBLE y 1.378 0.0100 1.378 0.0100 -GGK S2 O3 DOUBLE n 1.431 0.0100 1.431 0.0100 -GGK N2 S2 SINGLE n 1.613 0.0107 1.613 0.0107 -GGK C8 S2 SINGLE n 1.762 0.0100 1.762 0.0100 -GGK C5 C6 DOUBLE y 1.394 0.0102 1.394 0.0102 -GGK C11 C12 SINGLE n 1.512 0.0200 1.512 0.0200 -GGK C11 N2 SINGLE n 1.470 0.0100 1.470 0.0100 -GGK C8 C9 SINGLE y 1.378 0.0100 1.378 0.0100 -GGK N1 S1 SINGLE n 1.618 0.0100 1.618 0.0100 -GGK N1 C2 SINGLE n 1.469 0.0136 1.469 0.0136 -GGK S1 O1 DOUBLE n 1.434 0.0100 1.434 0.0100 -GGK S1 O2 DOUBLE n 1.434 0.0100 1.434 0.0100 -GGK C4 C5 SINGLE n 1.440 0.0134 1.440 0.0134 -GGK C5 C10 SINGLE y 1.394 0.0102 1.394 0.0102 -GGK C4 C3 TRIPLE n 1.192 0.0100 1.192 0.0100 -GGK C3 C2 SINGLE n 1.464 0.0133 1.464 0.0133 -GGK C9 C10 DOUBLE y 1.380 0.0100 1.380 0.0100 -GGK C6 H1 SINGLE n 1.082 0.0130 0.940 0.0144 -GGK C11 H2 SINGLE n 1.089 0.0100 0.980 0.0143 -GGK C11 H3 SINGLE n 1.089 0.0100 0.980 0.0143 -GGK C7 H4 SINGLE n 1.082 0.0130 0.945 0.0130 -GGK C9 H5 SINGLE n 1.082 0.0130 0.945 0.0130 -GGK C10 H6 SINGLE n 1.082 0.0130 0.940 0.0144 -GGK C12 H7 SINGLE n 1.089 0.0100 0.981 0.0160 -GGK C12 H8 SINGLE n 1.089 0.0100 0.981 0.0160 -GGK N1 H9 SINGLE n 1.036 0.0160 0.882 0.0200 -GGK N2 H10 SINGLE n 1.036 0.0160 0.862 0.0200 -GGK C1 H11 SINGLE n 1.089 0.0100 0.969 0.0154 -GGK C1 H12 SINGLE n 1.089 0.0100 0.969 0.0154 -GGK C1 H13 SINGLE n 1.089 0.0100 0.969 0.0154 -GGK C2 H14 SINGLE n 1.089 0.0100 0.981 0.0131 -GGK C2 H15 SINGLE n 1.089 0.0100 0.981 0.0131 +GGK C13 F2 SINGLE n 1.325 0.0144 1.325 0.0144 +GGK S2 O4 DOUBLE n 1.435 0.0100 1.435 0.0100 +GGK C13 F3 SINGLE n 1.325 0.0144 1.325 0.0144 +GGK C13 F1 SINGLE n 1.325 0.0144 1.325 0.0144 +GGK C12 C13 SINGLE n 1.493 0.0100 1.493 0.0100 +GGK C1 S1 SINGLE n 1.807 0.0200 1.807 0.0200 +GGK C6 C7 SINGLE y 1.382 0.0100 1.382 0.0100 +GGK C7 C8 DOUBLE y 1.387 0.0100 1.387 0.0100 +GGK S2 O3 DOUBLE n 1.435 0.0100 1.435 0.0100 +GGK N2 S2 SINGLE n 1.613 0.0103 1.613 0.0103 +GGK C8 S2 SINGLE n 1.775 0.0100 1.775 0.0100 +GGK C5 C6 DOUBLE y 1.388 0.0108 1.388 0.0108 +GGK C11 C12 SINGLE n 1.511 0.0200 1.511 0.0200 +GGK C11 N2 SINGLE n 1.470 0.0100 1.470 0.0100 +GGK C8 C9 SINGLE y 1.387 0.0100 1.387 0.0100 +GGK N1 S1 SINGLE n 1.614 0.0200 1.614 0.0200 +GGK N1 C2 SINGLE n 1.469 0.0153 1.469 0.0153 +GGK S1 O1 DOUBLE n 1.429 0.0119 1.429 0.0119 +GGK S1 O2 DOUBLE n 1.429 0.0119 1.429 0.0119 +GGK C4 C5 SINGLE n 1.446 0.0100 1.446 0.0100 +GGK C5 C10 SINGLE y 1.388 0.0108 1.388 0.0108 +GGK C4 C3 TRIPLE n 1.188 0.0100 1.188 0.0100 +GGK C3 C2 SINGLE n 1.467 0.0100 1.467 0.0100 +GGK C9 C10 DOUBLE y 1.382 0.0100 1.382 0.0100 +GGK C6 H1 SINGLE n 1.085 0.0150 0.943 0.0163 +GGK C11 H2 SINGLE n 1.092 0.0100 0.979 0.0178 +GGK C11 H3 SINGLE n 1.092 0.0100 0.979 0.0178 +GGK C7 H4 SINGLE n 1.085 0.0150 0.937 0.0168 +GGK C9 H5 SINGLE n 1.085 0.0150 0.937 0.0168 +GGK C10 H6 SINGLE n 1.085 0.0150 0.943 0.0163 +GGK C12 H7 SINGLE n 1.092 0.0100 0.981 0.0155 +GGK C12 H8 SINGLE n 1.092 0.0100 0.981 0.0155 +GGK N1 H9 SINGLE n 1.018 0.0520 0.874 0.0200 +GGK N2 H10 SINGLE n 1.018 0.0520 0.857 0.0200 +GGK C1 H11 SINGLE n 1.092 0.0100 0.970 0.0200 +GGK C1 H12 SINGLE n 1.092 0.0100 0.970 0.0200 +GGK C1 H13 SINGLE n 1.092 0.0100 0.970 0.0200 +GGK C2 H14 SINGLE n 1.092 0.0100 0.982 0.0153 +GGK C2 H15 SINGLE n 1.092 0.0100 0.982 0.0153 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -116,74 +161,75 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -GGK C5 C4 C3 177.148 2.11 -GGK C6 C5 C4 120.650 1.50 -GGK C6 C5 C10 118.699 1.50 -GGK C4 C5 C10 120.650 1.50 -GGK C7 C6 C5 120.731 1.50 -GGK C7 C6 H1 119.442 1.50 -GGK C5 C6 H1 119.827 1.50 -GGK C12 C11 N2 110.147 1.50 -GGK C12 C11 H2 109.099 1.50 -GGK C12 C11 H3 109.099 1.50 -GGK N2 C11 H2 109.574 1.50 -GGK N2 C11 H3 109.574 1.50 -GGK H2 C11 H3 108.069 1.50 -GGK C6 C7 C8 119.635 1.50 -GGK C6 C7 H4 120.230 1.50 -GGK C8 C7 H4 120.135 1.50 -GGK C7 C8 S2 119.716 1.50 -GGK C7 C8 C9 120.569 1.50 -GGK S2 C8 C9 119.716 1.50 -GGK C8 C9 C10 119.635 1.50 -GGK C8 C9 H5 120.135 1.50 -GGK C10 C9 H5 120.230 1.50 -GGK C5 C10 C9 120.731 1.50 -GGK C5 C10 H6 119.827 1.50 -GGK C9 C10 H6 119.442 1.50 -GGK C13 C12 C11 112.855 2.08 -GGK C13 C12 H7 109.125 1.50 -GGK C13 C12 H8 109.125 1.50 -GGK C11 C12 H7 108.805 1.50 -GGK C11 C12 H8 108.805 1.50 -GGK H7 C12 H8 107.715 1.50 -GGK F2 C13 F3 106.361 1.50 -GGK F2 C13 F1 106.361 1.50 -GGK F2 C13 C12 112.804 1.50 -GGK F3 C13 F1 106.361 1.50 -GGK F3 C13 C12 112.804 1.50 -GGK F1 C13 C12 112.804 1.50 -GGK S1 N1 C2 118.416 2.52 -GGK S1 N1 H9 110.455 1.50 -GGK C2 N1 H9 111.861 3.00 -GGK S2 N2 C11 119.552 1.50 -GGK S2 N2 H10 112.671 3.00 -GGK C11 N2 H10 113.514 3.00 -GGK C4 C3 C2 180.000 3.00 -GGK S1 C1 H11 109.353 1.50 -GGK S1 C1 H12 109.353 1.50 -GGK S1 C1 H13 109.353 1.50 -GGK H11 C1 H12 109.614 1.50 -GGK H11 C1 H13 109.614 1.50 -GGK H12 C1 H13 109.614 1.50 -GGK C1 S1 N1 107.597 1.50 -GGK C1 S1 O1 107.962 1.50 -GGK C1 S1 O2 107.962 1.50 -GGK N1 S1 O1 107.132 1.50 -GGK N1 S1 O2 107.132 1.50 -GGK O1 S1 O2 118.941 1.50 -GGK N1 C2 C3 111.850 1.90 -GGK N1 C2 H14 109.140 1.50 -GGK N1 C2 H15 109.140 1.50 -GGK C3 C2 H14 109.370 1.50 -GGK C3 C2 H15 109.370 1.50 -GGK H14 C2 H15 107.890 1.50 -GGK O4 S2 O3 119.599 1.50 -GGK O4 S2 N2 106.978 1.50 -GGK O4 S2 C8 107.960 1.50 -GGK O3 S2 N2 106.978 1.50 -GGK O3 S2 C8 107.960 1.50 -GGK N2 S2 C8 107.578 1.50 +GGK C5 C4 C3 180.000 3.00 +GGK C6 C5 C4 120.643 1.50 +GGK C6 C5 C10 118.715 1.50 +GGK C4 C5 C10 120.643 1.50 +GGK C7 C6 C5 120.845 1.50 +GGK C7 C6 H1 119.384 1.50 +GGK C5 C6 H1 119.771 1.50 +GGK C12 C11 N2 110.672 2.04 +GGK C12 C11 H2 109.155 1.50 +GGK C12 C11 H3 109.155 1.50 +GGK N2 C11 H2 109.538 1.50 +GGK N2 C11 H3 109.538 1.50 +GGK H2 C11 H3 107.980 1.50 +GGK C6 C7 C8 119.506 1.50 +GGK C6 C7 H4 120.306 1.50 +GGK C8 C7 H4 120.188 1.50 +GGK C7 C8 S2 119.708 1.50 +GGK C7 C8 C9 120.584 1.50 +GGK S2 C8 C9 119.708 1.50 +GGK C8 C9 C10 119.506 1.50 +GGK C8 C9 H5 120.188 1.50 +GGK C10 C9 H5 120.306 1.50 +GGK C5 C10 C9 120.845 1.50 +GGK C5 C10 H6 119.771 1.50 +GGK C9 C10 H6 119.384 1.50 +GGK C13 C12 C11 113.014 3.00 +GGK C13 C12 H7 108.618 1.50 +GGK C13 C12 H8 108.618 1.50 +GGK C11 C12 H7 108.801 1.50 +GGK C11 C12 H8 108.801 1.50 +GGK H7 C12 H8 107.693 2.03 +GGK F2 C13 F3 105.990 1.50 +GGK F2 C13 F1 105.990 1.50 +GGK F2 C13 C12 112.808 2.15 +GGK F3 C13 F1 105.990 1.50 +GGK F3 C13 C12 112.808 2.15 +GGK F1 C13 C12 112.808 2.15 +GGK S1 N1 C2 119.041 3.00 +GGK S1 N1 H9 110.047 3.00 +GGK C2 N1 H9 111.478 3.00 +GGK S2 N2 C11 119.045 2.19 +GGK S2 N2 H10 114.009 3.00 +GGK C11 N2 H10 114.491 3.00 +GGK C4 C3 C2 180.000 3.00 +GGK S1 C1 H11 109.493 1.50 +GGK S1 C1 H12 109.493 1.50 +GGK S1 C1 H13 109.493 1.50 +GGK H11 C1 H12 109.622 1.50 +GGK H11 C1 H13 109.622 1.50 +GGK H12 C1 H13 109.622 1.50 +GGK C1 S1 N1 107.687 1.50 +GGK C1 S1 O1 108.311 1.50 +GGK C1 S1 O2 108.311 1.50 +GGK N1 S1 O1 107.193 1.50 +GGK N1 S1 O2 107.193 1.50 +GGK O1 S1 O2 119.111 1.50 +GGK N1 C2 C3 112.422 3.00 +GGK N1 C2 H14 109.059 1.56 +GGK N1 C2 H15 109.059 1.56 +GGK C3 C2 H14 109.212 1.50 +GGK C3 C2 H15 109.212 1.50 +GGK H14 C2 H15 107.516 3.00 +GGK O4 S2 O3 119.639 1.50 +GGK O4 S2 N2 107.029 1.74 +GGK O4 S2 C8 107.904 1.50 +GGK O3 S2 N2 107.029 1.74 +GGK O3 S2 C8 107.904 1.50 +GGK N2 S2 C8 107.483 1.65 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -194,23 +240,21 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -GGK other_tor_1 C3 C4 C5 C6 90.000 10.0 1 -GGK other_tor_3 C2 C3 C4 C5 180.000 10.0 1 -GGK sp3_sp3_45 C2 N1 S1 C1 -60.000 10.0 3 -GGK sp3_sp3_46 C3 C2 N1 S1 180.000 10.0 3 -GGK sp3_sp3_23 C11 N2 S2 O4 180.000 10.0 3 -GGK sp3_sp3_52 C4 C3 C2 N1 180.000 10.0 3 -GGK sp3_sp3_12 H11 C1 S1 N1 60.000 10.0 3 -GGK const_sp2_sp2_3 C4 C5 C6 C7 180.000 5.0 2 -GGK const_22 C9 C10 C5 C4 180.000 10.0 2 -GGK const_sp2_sp2_5 C5 C6 C7 C8 0.000 5.0 2 -GGK sp3_sp3_34 C12 C11 N2 S2 180.000 10.0 3 -GGK sp3_sp3_25 N2 C11 C12 C13 180.000 10.0 3 -GGK const_10 C6 C7 C8 S2 180.000 10.0 2 -GGK sp2_sp3_1 C7 C8 S2 O4 150.000 10.0 6 -GGK const_15 S2 C8 C9 C10 180.000 10.0 2 -GGK const_17 C5 C10 C9 C8 0.000 10.0 2 -GGK sp3_sp3_1 C11 C12 C13 F2 180.000 10.0 3 +GGK sp3_sp3_1 C2 N1 S1 C1 -60.000 10.0 3 +GGK sp3_sp3_2 C3 C2 N1 S1 180.000 10.0 3 +GGK sp3_sp3_3 C11 N2 S2 O4 180.000 10.0 3 +GGK sp3_sp3_4 H11 C1 S1 N1 60.000 10.0 3 +GGK const_0 C4 C5 C6 C7 180.000 0.0 1 +GGK const_1 C9 C10 C5 C4 180.000 0.0 1 +GGK const_2 C5 C6 C7 C8 0.000 0.0 1 +GGK sp3_sp3_5 C12 C11 N2 S2 180.000 10.0 3 +GGK sp3_sp3_6 N2 C11 C12 C13 180.000 10.0 3 +GGK const_3 C6 C7 C8 S2 180.000 0.0 1 +GGK sp2_sp3_1 C7 C8 S2 O4 150.000 20.0 6 +GGK const_4 S2 C8 C9 C10 180.000 0.0 1 +GGK const_5 C5 C10 C9 C8 0.000 0.0 1 +GGK sp3_sp3_7 C11 C12 C13 F2 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -219,46 +263,61 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -GGK chir_1 C13 F2 F3 F1 both -GGK chir_2 S1 O1 O2 N1 both -GGK chir_3 S2 O4 O3 N2 both -GGK chir_4 N1 S1 C2 H9 both -GGK chir_5 N2 S2 C11 H10 both +GGK chir_1 C13 F2 F3 F1 both +GGK chir_2 S1 O1 O2 N1 both +GGK chir_3 S2 O4 O3 N2 both +GGK chir_4 N1 S1 C2 H9 both +GGK chir_5 N2 S2 C11 H10 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -GGK plan-1 C10 0.020 -GGK plan-1 C4 0.020 -GGK plan-1 C5 0.020 -GGK plan-1 C6 0.020 -GGK plan-1 C7 0.020 -GGK plan-1 C8 0.020 -GGK plan-1 C9 0.020 -GGK plan-1 H1 0.020 -GGK plan-1 H4 0.020 -GGK plan-1 H5 0.020 -GGK plan-1 H6 0.020 -GGK plan-1 S2 0.020 +GGK plan-1 C10 0.020 +GGK plan-1 C4 0.020 +GGK plan-1 C5 0.020 +GGK plan-1 C6 0.020 +GGK plan-1 C7 0.020 +GGK plan-1 C8 0.020 +GGK plan-1 C9 0.020 +GGK plan-1 H1 0.020 +GGK plan-1 H4 0.020 +GGK plan-1 H5 0.020 +GGK plan-1 H6 0.020 +GGK plan-1 S2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +GGK ring-1 C5 YES +GGK ring-1 C6 YES +GGK ring-1 C7 YES +GGK ring-1 C8 YES +GGK ring-1 C9 YES +GGK ring-1 C10 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -GGK InChI InChI 1.03 InChI=1S/C13H15F3N2O4S2/c1-23(19,20)17-9-2-3-11-4-6-12(7-5-11)24(21,22)18-10-8-13(14,15)16/h4-7,17-18H,8-10H2,1H3 -GGK InChIKey InChI 1.03 KTWYMVDMYCUUFA-UHFFFAOYSA-N -GGK SMILES_CANONICAL CACTVS 3.385 C[S](=O)(=O)NCC#Cc1ccc(cc1)[S](=O)(=O)NCCC(F)(F)F -GGK SMILES CACTVS 3.385 C[S](=O)(=O)NCC#Cc1ccc(cc1)[S](=O)(=O)NCCC(F)(F)F -GGK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CS(=O)(=O)NCC#Cc1ccc(cc1)S(=O)(=O)NCCC(F)(F)F -GGK SMILES "OpenEye OEToolkits" 2.0.6 CS(=O)(=O)NCC#Cc1ccc(cc1)S(=O)(=O)NCCC(F)(F)F +GGK InChI InChI 1.03 "InChI=1S/C13H15F3N2O4S2/c1-23(19,20)17-9-2-3-11-4-6-12(7-5-11)24(21,22)18-10-8-13(14,15)16/h4-7,17-18H,8-10H2,1H3" +GGK InChIKey InChI 1.03 KTWYMVDMYCUUFA-UHFFFAOYSA-N +GGK SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)NCC#Cc1ccc(cc1)[S](=O)(=O)NCCC(F)(F)F" +GGK SMILES CACTVS 3.385 "C[S](=O)(=O)NCC#Cc1ccc(cc1)[S](=O)(=O)NCCC(F)(F)F" +GGK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)NCC#Cc1ccc(cc1)S(=O)(=O)NCCC(F)(F)F" +GGK SMILES "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)NCC#Cc1ccc(cc1)S(=O)(=O)NCCC(F)(F)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -GGK acedrg 243 "dictionary generator" -GGK acedrg_database 11 "data source" -GGK rdkit 2017.03.2 "Chemoinformatics tool" -GGK refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GGK acedrg 326 "dictionary generator" +GGK acedrg_database 12 "data source" +GGK rdkit 2023.03.3 "Chemoinformatics tool" +GGK servalcat 0.4.120 'optimization tool' diff --git a/g/GHK.cif b/g/GHK.cif index e3121e7d3..45d3e5d16 100644 --- a/g/GHK.cif +++ b/g/GHK.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,104 +7,148 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -GHK GHK 4-[3-(phenylsulfonylamino)prop-1-ynyl]benzenesulfonamide NON-POLYMER 37 23 . -# +GHK GHK "4-[3-(phenylsulfonylamino)prop-1-ynyl]benzenesulfonamide" NON-POLYMER 37 23 . + data_comp_GHK -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -GHK C4 C CR6 0 -9.042 -26.903 4.155 -GHK C14 C CR16 0 -2.224 -24.431 4.204 -GHK C5 C CR16 0 -10.269 -26.926 4.821 -GHK C6 C CR16 0 -11.458 -26.859 4.115 -GHK C11 C CR16 0 -4.677 -25.413 3.373 -GHK C7 C CSP 0 -7.806 -26.973 4.891 -GHK C8 C CSP 0 -6.763 -27.097 5.458 -GHK C9 C CH2 0 -5.523 -27.357 6.195 -GHK C10 C CR6 0 -3.717 -26.275 3.882 -GHK C12 C CR16 0 -4.395 -24.059 3.284 -GHK C13 C CR16 0 -3.173 -23.569 3.698 -GHK N1 N NT2 0 -13.422 -28.179 1.500 -GHK N2 N NT1 0 -4.637 -28.301 5.491 -GHK C3 C CR16 0 -9.041 -26.810 2.761 -GHK S1 S S3 0 -12.955 -26.683 1.836 -GHK O1 O O 0 -13.946 -26.119 2.704 -GHK O2 O O 0 -12.690 -26.035 0.586 -GHK C1 C CR6 0 -11.435 -26.766 2.736 -GHK C2 C CR16 0 -10.230 -26.744 2.056 -GHK S2 S S3 0 -4.059 -28.002 4.004 -GHK O3 O O 0 -2.815 -28.701 3.902 -GHK O4 O O 0 -5.105 -28.316 3.079 -GHK C15 C CR16 0 -2.487 -25.789 4.301 -GHK H1 H H 0 -1.392 -24.098 4.486 -GHK H2 H H 0 -10.292 -26.988 5.758 -GHK H3 H H 0 -12.282 -26.877 4.577 -GHK H4 H H 0 -5.511 -25.741 3.090 -GHK H5 H H 0 -5.745 -27.728 7.076 -GHK H6 H H 0 -5.047 -26.511 6.341 -GHK H7 H H 0 -5.041 -23.470 2.938 -GHK H8 H H 0 -2.987 -22.646 3.635 -GHK H9 H H 0 -13.142 -28.762 2.080 -GHK H10 H H 0 -14.261 -28.233 1.281 -GHK H11 H H 0 -4.931 -29.128 5.570 -GHK H12 H H 0 -8.226 -26.793 2.294 -GHK H13 H H 0 -10.217 -26.682 1.114 -GHK H14 H H 0 -1.837 -26.372 4.648 +GHK C4 C1 C CR6 0 1.721 -0.783 0.557 +GHK C14 C2 C CR16 0 -3.932 -0.087 -0.636 +GHK C5 C3 C CR16 0 2.779 -1.440 1.170 +GHK C6 C4 C CR16 0 3.677 -2.185 0.429 +GHK C11 C5 C CR16 0 -4.314 2.255 0.783 +GHK C7 C6 C CSP 0 0.784 -0.004 1.336 +GHK C8 C7 C CSP 0 0.009 0.649 1.955 +GHK C9 C8 C CH2 0 -0.956 1.474 2.691 +GHK C10 C9 C CR6 0 -3.056 1.937 0.290 +GHK C12 C10 C CR16 0 -5.370 1.391 0.553 +GHK C13 C11 C CR16 0 -5.179 0.226 -0.152 +GHK N1 N1 N N32 0 4.740 -2.642 -3.385 +GHK N2 N2 N N31 0 -1.171 2.805 2.094 +GHK C3 C12 C CR16 0 1.578 -0.885 -0.819 +GHK S1 S1 S S3 0 4.669 -3.230 -1.896 +GHK O1 O1 O O 0 5.961 -3.049 -1.318 +GHK O2 O2 O O 0 4.137 -4.549 -1.992 +GHK C1 C13 C CR6 0 3.522 -2.273 -0.947 +GHK C2 C14 C CR16 0 2.467 -1.626 -1.574 +GHK S2 S2 S S3 0 -1.697 3.047 0.587 +GHK O3 O3 O O 0 -2.217 4.383 0.550 +GHK O4 O4 O O 0 -0.623 2.698 -0.298 +GHK C15 C15 C CR16 0 -2.860 0.760 -0.421 +GHK H1 H1 H H 0 -3.805 -0.884 -1.118 +GHK H2 H2 H H 0 2.889 -1.379 2.105 +GHK H3 H3 H H 0 4.388 -2.624 0.852 +GHK H4 H4 H H 0 -4.449 3.048 1.264 +GHK H5 H5 H H 0 -0.643 1.586 3.615 +GHK H6 H6 H H 0 -1.815 1.000 2.737 +GHK H7 H7 H H 0 -6.225 1.602 0.883 +GHK H8 H8 H H 0 -5.904 -0.358 -0.304 +GHK H9 H9 H H 0 5.232 -3.109 -3.913 +GHK H10 H10 H H 0 4.856 -1.791 -3.411 +GHK H11 H11 H H 0 -1.537 3.333 2.666 +GHK H12 H12 H H 0 0.864 -0.443 -1.249 +GHK H13 H13 H H 0 2.359 -1.687 -2.502 +GHK H14 H14 H H 0 -2.012 0.541 -0.753 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GHK C4 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +GHK C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|S<4>} +GHK C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +GHK C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>} +GHK C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +GHK C7 C(C[6a]C[6a]2)(CC) +GHK C8 C(CC[6a])(CHHN) +GHK C9 C(NHS)(CC)(H)2 +GHK C10 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +GHK C12 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|S<4>} +GHK C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +GHK N1 N(SC[6a]OO)(H)2 +GHK N2 N(SC[6a]OO)(CCHH)(H) +GHK C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +GHK S1 S(C[6a]C[6a]2)(NHH)(O)2 +GHK O1 O(SC[6a]NO) +GHK O2 O(SC[6a]NO) +GHK C1 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +GHK C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>} +GHK S2 S(C[6a]C[6a]2)(NCH)(O)2 +GHK O3 O(SC[6a]NO) +GHK O4 O(SC[6a]NO) +GHK C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +GHK H1 H(C[6a]C[6a]2) +GHK H2 H(C[6a]C[6a]2) +GHK H3 H(C[6a]C[6a]2) +GHK H4 H(C[6a]C[6a]2) +GHK H5 H(CCHN) +GHK H6 H(CCHN) +GHK H7 H(C[6a]C[6a]2) +GHK H8 H(C[6a]C[6a]2) +GHK H9 H(NHS) +GHK H10 H(NHS) +GHK H11 H(NCS) +GHK H12 H(C[6a]C[6a]2) +GHK H13 H(C[6a]C[6a]2) +GHK H14 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -GHK S1 O2 DOUBLE n 1.433 0.0100 1.433 0.0100 -GHK C3 C2 DOUBLE y 1.380 0.0100 1.380 0.0100 -GHK C1 C2 SINGLE y 1.378 0.0100 1.378 0.0100 -GHK S1 O1 DOUBLE n 1.433 0.0100 1.433 0.0100 -GHK S1 C1 SINGLE n 1.766 0.0100 1.766 0.0100 -GHK N1 S1 SINGLE n 1.603 0.0110 1.603 0.0110 -GHK S2 O4 DOUBLE n 1.431 0.0100 1.431 0.0100 -GHK C4 C3 SINGLE y 1.394 0.0102 1.394 0.0102 -GHK C6 C1 DOUBLE y 1.378 0.0100 1.378 0.0100 -GHK S2 O3 DOUBLE n 1.431 0.0100 1.431 0.0100 -GHK C10 S2 SINGLE n 1.762 0.0100 1.762 0.0100 -GHK N2 S2 SINGLE n 1.618 0.0151 1.618 0.0151 -GHK C11 C12 DOUBLE y 1.383 0.0100 1.383 0.0100 -GHK C11 C10 SINGLE y 1.382 0.0100 1.382 0.0100 -GHK C4 C7 SINGLE n 1.440 0.0134 1.440 0.0134 -GHK C4 C5 DOUBLE y 1.394 0.0102 1.394 0.0102 -GHK C12 C13 SINGLE y 1.376 0.0124 1.376 0.0124 -GHK C10 C15 DOUBLE y 1.382 0.0100 1.382 0.0100 -GHK C7 C8 TRIPLE n 1.192 0.0100 1.192 0.0100 -GHK C5 C6 SINGLE y 1.380 0.0100 1.380 0.0100 -GHK C8 C9 SINGLE n 1.464 0.0133 1.464 0.0133 -GHK C9 N2 SINGLE n 1.469 0.0136 1.469 0.0136 -GHK C14 C13 DOUBLE y 1.374 0.0123 1.374 0.0123 -GHK C14 C15 SINGLE y 1.383 0.0100 1.383 0.0100 -GHK C14 H1 SINGLE n 1.082 0.0130 0.940 0.0176 -GHK C5 H2 SINGLE n 1.082 0.0130 0.940 0.0144 -GHK C6 H3 SINGLE n 1.082 0.0130 0.945 0.0130 -GHK C11 H4 SINGLE n 1.082 0.0130 0.940 0.0163 -GHK C9 H5 SINGLE n 1.089 0.0100 0.981 0.0131 -GHK C9 H6 SINGLE n 1.089 0.0100 0.981 0.0131 -GHK C12 H7 SINGLE n 1.082 0.0130 0.940 0.0176 -GHK C13 H8 SINGLE n 1.082 0.0130 0.944 0.0161 -GHK N1 H9 SINGLE n 1.036 0.0160 0.869 0.0200 -GHK N1 H10 SINGLE n 1.036 0.0160 0.869 0.0200 -GHK N2 H11 SINGLE n 1.036 0.0160 0.882 0.0200 -GHK C3 H12 SINGLE n 1.082 0.0130 0.940 0.0144 -GHK C2 H13 SINGLE n 1.082 0.0130 0.945 0.0130 -GHK C15 H14 SINGLE n 1.082 0.0130 0.940 0.0163 +GHK S1 O2 DOUBLE n 1.426 0.0100 1.426 0.0100 +GHK C3 C2 DOUBLE y 1.382 0.0100 1.382 0.0100 +GHK C1 C2 SINGLE y 1.387 0.0100 1.387 0.0100 +GHK S1 O1 DOUBLE n 1.426 0.0100 1.426 0.0100 +GHK S1 C1 SINGLE n 1.767 0.0100 1.767 0.0100 +GHK N1 S1 SINGLE n 1.602 0.0108 1.602 0.0108 +GHK S2 O4 DOUBLE n 1.435 0.0100 1.435 0.0100 +GHK C4 C3 SINGLE y 1.388 0.0108 1.388 0.0108 +GHK C6 C1 DOUBLE y 1.387 0.0100 1.387 0.0100 +GHK S2 O3 DOUBLE n 1.435 0.0100 1.435 0.0100 +GHK C10 S2 SINGLE n 1.775 0.0100 1.775 0.0100 +GHK N2 S2 SINGLE n 1.612 0.0101 1.612 0.0101 +GHK C11 C12 DOUBLE y 1.384 0.0100 1.384 0.0100 +GHK C11 C10 SINGLE y 1.387 0.0100 1.387 0.0100 +GHK C4 C7 SINGLE n 1.446 0.0100 1.446 0.0100 +GHK C4 C5 DOUBLE y 1.388 0.0108 1.388 0.0108 +GHK C12 C13 SINGLE y 1.376 0.0151 1.376 0.0151 +GHK C10 C15 DOUBLE y 1.387 0.0100 1.387 0.0100 +GHK C7 C8 TRIPLE n 1.188 0.0100 1.188 0.0100 +GHK C5 C6 SINGLE y 1.382 0.0100 1.382 0.0100 +GHK C8 C9 SINGLE n 1.467 0.0100 1.467 0.0100 +GHK C9 N2 SINGLE n 1.469 0.0153 1.469 0.0153 +GHK C14 C13 DOUBLE y 1.374 0.0137 1.374 0.0137 +GHK C14 C15 SINGLE y 1.384 0.0100 1.384 0.0100 +GHK C14 H1 SINGLE n 1.085 0.0150 0.940 0.0185 +GHK C5 H2 SINGLE n 1.085 0.0150 0.943 0.0163 +GHK C6 H3 SINGLE n 1.085 0.0150 0.937 0.0168 +GHK C11 H4 SINGLE n 1.085 0.0150 0.937 0.0168 +GHK C9 H5 SINGLE n 1.092 0.0100 0.982 0.0153 +GHK C9 H6 SINGLE n 1.092 0.0100 0.982 0.0153 +GHK C12 H7 SINGLE n 1.085 0.0150 0.940 0.0185 +GHK C13 H8 SINGLE n 1.085 0.0150 0.944 0.0170 +GHK N1 H9 SINGLE n 1.018 0.0520 0.860 0.0200 +GHK N1 H10 SINGLE n 1.018 0.0520 0.860 0.0200 +GHK N2 H11 SINGLE n 1.018 0.0520 0.858 0.0200 +GHK C3 H12 SINGLE n 1.085 0.0150 0.943 0.0163 +GHK C2 H13 SINGLE n 1.085 0.0150 0.937 0.0168 +GHK C15 H14 SINGLE n 1.085 0.0150 0.937 0.0168 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -113,68 +156,69 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -GHK C3 C4 C7 120.650 1.50 -GHK C3 C4 C5 118.700 1.50 -GHK C7 C4 C5 120.650 1.50 -GHK C13 C14 C15 120.529 1.50 -GHK C13 C14 H1 119.836 1.50 -GHK C15 C14 H1 119.635 1.50 -GHK C4 C5 C6 120.731 1.50 -GHK C4 C5 H2 119.827 1.50 -GHK C6 C5 H2 119.442 1.50 -GHK C1 C6 C5 119.635 1.50 -GHK C1 C6 H3 120.135 1.50 -GHK C5 C6 H3 120.230 1.50 -GHK C12 C11 C10 119.119 1.50 -GHK C12 C11 H4 120.431 1.50 -GHK C10 C11 H4 120.450 1.50 -GHK C4 C7 C8 177.148 2.11 -GHK C7 C8 C9 180.000 3.00 -GHK C8 C9 N2 111.850 1.90 -GHK C8 C9 H5 109.370 1.50 -GHK C8 C9 H6 109.370 1.50 -GHK N2 C9 H5 109.140 1.50 -GHK N2 C9 H6 109.140 1.50 -GHK H5 C9 H6 107.890 1.50 -GHK S2 C10 C11 119.703 1.50 -GHK S2 C10 C15 119.703 1.50 -GHK C11 C10 C15 120.594 1.50 -GHK C11 C12 C13 120.529 1.50 -GHK C11 C12 H7 119.635 1.50 -GHK C13 C12 H7 119.836 1.50 -GHK C12 C13 C14 120.111 1.50 -GHK C12 C13 H8 119.945 1.50 -GHK C14 C13 H8 119.945 1.50 -GHK S1 N1 H9 113.070 3.00 -GHK S1 N1 H10 113.070 3.00 -GHK H9 N1 H10 115.993 3.00 -GHK S2 N2 C9 118.416 2.52 -GHK S2 N2 H11 112.671 3.00 -GHK C9 N2 H11 111.861 3.00 -GHK C2 C3 C4 120.731 1.50 -GHK C2 C3 H12 119.442 1.50 -GHK C4 C3 H12 119.827 1.50 -GHK O2 S1 O1 118.954 1.50 -GHK O2 S1 C1 107.472 1.50 -GHK O2 S1 N1 107.154 1.50 -GHK O1 S1 C1 107.472 1.50 -GHK O1 S1 N1 107.154 1.50 -GHK C1 S1 N1 108.480 1.50 -GHK C2 C1 S1 119.716 1.50 -GHK C2 C1 C6 120.569 1.50 -GHK S1 C1 C6 119.716 1.50 -GHK C3 C2 C1 119.635 1.50 -GHK C3 C2 H13 120.230 1.50 -GHK C1 C2 H13 120.135 1.50 -GHK O4 S2 O3 119.599 1.50 -GHK O4 S2 C10 107.960 1.50 -GHK O4 S2 N2 106.978 1.50 -GHK O3 S2 C10 107.960 1.50 -GHK O3 S2 N2 106.978 1.50 -GHK C10 S2 N2 107.578 1.50 -GHK C10 C15 C14 119.119 1.50 -GHK C10 C15 H14 120.450 1.50 -GHK C14 C15 H14 120.431 1.50 +GHK C3 C4 C7 120.643 1.50 +GHK C3 C4 C5 118.715 1.50 +GHK C7 C4 C5 120.643 1.50 +GHK C13 C14 C15 120.495 1.50 +GHK C13 C14 H1 119.854 1.50 +GHK C15 C14 H1 119.651 1.50 +GHK C4 C5 C6 120.845 1.50 +GHK C4 C5 H2 119.771 1.50 +GHK C6 C5 H2 119.384 1.50 +GHK C1 C6 C5 119.506 1.50 +GHK C1 C6 H3 120.188 1.50 +GHK C5 C6 H3 120.306 1.50 +GHK C12 C11 C10 119.143 1.50 +GHK C12 C11 H4 120.428 1.50 +GHK C10 C11 H4 120.428 1.50 +GHK C4 C7 C8 180.000 3.00 +GHK C7 C8 C9 180.000 3.00 +GHK C8 C9 N2 112.422 3.00 +GHK C8 C9 H5 109.212 1.50 +GHK C8 C9 H6 109.212 1.50 +GHK N2 C9 H5 109.059 1.56 +GHK N2 C9 H6 109.059 1.56 +GHK H5 C9 H6 107.516 3.00 +GHK S2 C10 C11 119.678 1.50 +GHK S2 C10 C15 119.678 1.50 +GHK C11 C10 C15 120.644 1.50 +GHK C11 C12 C13 120.495 1.50 +GHK C11 C12 H7 119.651 1.50 +GHK C13 C12 H7 119.854 1.50 +GHK C12 C13 C14 120.080 1.50 +GHK C12 C13 H8 119.960 1.50 +GHK C14 C13 H8 119.960 1.50 +GHK S1 N1 H9 113.417 3.00 +GHK S1 N1 H10 113.417 3.00 +GHK H9 N1 H10 116.246 3.00 +GHK S2 N2 C9 119.041 3.00 +GHK S2 N2 H11 114.009 3.00 +GHK C9 N2 H11 111.478 3.00 +GHK C2 C3 C4 120.845 1.50 +GHK C2 C3 H12 119.384 1.50 +GHK C4 C3 H12 119.771 1.50 +GHK O2 S1 O1 119.006 1.50 +GHK O2 S1 C1 107.403 1.50 +GHK O2 S1 N1 107.150 1.50 +GHK O1 S1 C1 107.403 1.50 +GHK O1 S1 N1 107.150 1.50 +GHK C1 S1 N1 108.409 1.50 +GHK C2 C1 S1 119.708 1.50 +GHK C2 C1 C6 120.584 1.50 +GHK S1 C1 C6 119.712 1.50 +GHK C3 C2 C1 119.506 1.50 +GHK C3 C2 H13 120.306 1.50 +GHK C1 C2 H13 120.188 1.50 +GHK O4 S2 O3 119.639 1.50 +GHK O4 S2 C10 107.904 1.50 +GHK O4 S2 N2 107.029 1.74 +GHK O3 S2 C10 107.904 1.50 +GHK O3 S2 N2 107.029 1.74 +GHK C10 S2 N2 107.483 1.65 +GHK C10 C15 C14 119.143 1.50 +GHK C10 C15 H14 120.428 1.50 +GHK C14 C15 H14 120.428 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -185,26 +229,24 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -GHK const_22 C2 C3 C4 C7 180.000 10.0 2 -GHK const_43 C7 C4 C5 C6 180.000 10.0 2 -GHK other_tor_1 C8 C7 C4 C3 90.000 10.0 1 -GHK sp3_sp3_2 H9 N1 S1 O2 -60.000 10.0 3 -GHK sp3_sp3_11 C9 N2 S2 O4 180.000 10.0 3 -GHK const_25 C1 C2 C3 C4 0.000 10.0 2 -GHK sp2_sp3_1 C2 C1 S1 O2 150.000 10.0 6 -GHK const_31 S1 C1 C2 C3 180.000 10.0 2 -GHK const_sp2_sp2_1 C12 C13 C14 C15 0.000 5.0 2 -GHK const_45 C13 C14 C15 C10 0.000 10.0 2 -GHK const_37 C4 C5 C6 C1 0.000 10.0 2 -GHK const_35 S1 C1 C6 C5 180.000 10.0 2 -GHK const_15 S2 C10 C11 C12 180.000 10.0 2 -GHK const_sp2_sp2_9 C10 C11 C12 C13 0.000 5.0 2 -GHK other_tor_3 C4 C7 C8 C9 180.000 10.0 1 -GHK sp3_sp3_13 C7 C8 C9 N2 180.000 10.0 3 -GHK sp3_sp3_16 C8 C9 N2 S2 180.000 10.0 3 -GHK sp2_sp3_7 C11 C10 S2 O4 150.000 10.0 6 -GHK const_19 S2 C10 C15 C14 180.000 10.0 2 -GHK const_sp2_sp2_5 C11 C12 C13 C14 0.000 5.0 2 +GHK const_0 C2 C3 C4 C7 180.000 0.0 1 +GHK const_1 C7 C4 C5 C6 180.000 0.0 1 +GHK sp3_sp3_1 H9 N1 S1 O2 -60.000 10.0 3 +GHK sp3_sp3_2 C9 N2 S2 O4 180.000 10.0 3 +GHK const_2 C1 C2 C3 C4 0.000 0.0 1 +GHK sp2_sp3_1 C2 C1 S1 O2 150.000 20.0 6 +GHK const_3 S1 C1 C2 C3 180.000 0.0 1 +GHK const_4 C12 C13 C14 C15 0.000 0.0 1 +GHK const_5 C13 C14 C15 C10 0.000 0.0 1 +GHK const_6 C4 C5 C6 C1 0.000 0.0 1 +GHK const_7 S1 C1 C6 C5 180.000 0.0 1 +GHK const_8 S2 C10 C11 C12 180.000 0.0 1 +GHK const_9 C10 C11 C12 C13 0.000 0.0 1 +GHK sp3_sp3_3 C8 C9 N2 S2 180.000 10.0 3 +GHK sp2_sp3_2 C11 C10 S2 O4 150.000 20.0 6 +GHK const_10 S2 C10 C15 C14 180.000 0.0 1 +GHK const_11 C11 C12 C13 C14 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -213,56 +255,77 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -GHK chir_1 S1 O2 O1 N1 both -GHK chir_2 S2 O4 O3 N2 both -GHK chir_3 N2 S2 C9 H11 both +GHK chir_1 S1 O2 O1 N1 both +GHK chir_2 S2 O4 O3 N2 both +GHK chir_3 N2 S2 C9 H11 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -GHK plan-1 C1 0.020 -GHK plan-1 C2 0.020 -GHK plan-1 C3 0.020 -GHK plan-1 C4 0.020 -GHK plan-1 C5 0.020 -GHK plan-1 C6 0.020 -GHK plan-1 C7 0.020 -GHK plan-1 H12 0.020 -GHK plan-1 H13 0.020 -GHK plan-1 H2 0.020 -GHK plan-1 H3 0.020 -GHK plan-1 S1 0.020 -GHK plan-2 C10 0.020 -GHK plan-2 C11 0.020 -GHK plan-2 C12 0.020 -GHK plan-2 C13 0.020 -GHK plan-2 C14 0.020 -GHK plan-2 C15 0.020 -GHK plan-2 H1 0.020 -GHK plan-2 H14 0.020 -GHK plan-2 H4 0.020 -GHK plan-2 H7 0.020 -GHK plan-2 H8 0.020 -GHK plan-2 S2 0.020 +GHK plan-1 C1 0.020 +GHK plan-1 C2 0.020 +GHK plan-1 C3 0.020 +GHK plan-1 C4 0.020 +GHK plan-1 C5 0.020 +GHK plan-1 C6 0.020 +GHK plan-1 C7 0.020 +GHK plan-1 H12 0.020 +GHK plan-1 H13 0.020 +GHK plan-1 H2 0.020 +GHK plan-1 H3 0.020 +GHK plan-1 S1 0.020 +GHK plan-2 C10 0.020 +GHK plan-2 C11 0.020 +GHK plan-2 C12 0.020 +GHK plan-2 C13 0.020 +GHK plan-2 C14 0.020 +GHK plan-2 C15 0.020 +GHK plan-2 H1 0.020 +GHK plan-2 H14 0.020 +GHK plan-2 H4 0.020 +GHK plan-2 H7 0.020 +GHK plan-2 H8 0.020 +GHK plan-2 S2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +GHK ring-1 C4 YES +GHK ring-1 C5 YES +GHK ring-1 C6 YES +GHK ring-1 C3 YES +GHK ring-1 C1 YES +GHK ring-1 C2 YES +GHK ring-2 C14 YES +GHK ring-2 C11 YES +GHK ring-2 C10 YES +GHK ring-2 C12 YES +GHK ring-2 C13 YES +GHK ring-2 C15 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -GHK InChI InChI 1.03 InChI=1S/C15H14N2O4S2/c16-22(18,19)14-10-8-13(9-11-14)5-4-12-17-23(20,21)15-6-2-1-3-7-15/h1-3,6-11,17H,12H2,(H2,16,18,19) -GHK InChIKey InChI 1.03 CJZQAMWVHGWYBU-UHFFFAOYSA-N -GHK SMILES_CANONICAL CACTVS 3.385 N[S](=O)(=O)c1ccc(cc1)C#CCN[S](=O)(=O)c2ccccc2 -GHK SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(cc1)C#CCN[S](=O)(=O)c2ccccc2 -GHK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1ccc(cc1)S(=O)(=O)NCC#Cc2ccc(cc2)S(=O)(=O)N -GHK SMILES "OpenEye OEToolkits" 2.0.6 c1ccc(cc1)S(=O)(=O)NCC#Cc2ccc(cc2)S(=O)(=O)N +GHK InChI InChI 1.03 "InChI=1S/C15H14N2O4S2/c16-22(18,19)14-10-8-13(9-11-14)5-4-12-17-23(20,21)15-6-2-1-3-7-15/h1-3,6-11,17H,12H2,(H2,16,18,19)" +GHK InChIKey InChI 1.03 CJZQAMWVHGWYBU-UHFFFAOYSA-N +GHK SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)C#CCN[S](=O)(=O)c2ccccc2" +GHK SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)C#CCN[S](=O)(=O)c2ccccc2" +GHK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)S(=O)(=O)NCC#Cc2ccc(cc2)S(=O)(=O)N" +GHK SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)S(=O)(=O)NCC#Cc2ccc(cc2)S(=O)(=O)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -GHK acedrg 243 "dictionary generator" -GHK acedrg_database 11 "data source" -GHK rdkit 2017.03.2 "Chemoinformatics tool" -GHK refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GHK acedrg 326 "dictionary generator" +GHK acedrg_database 12 "data source" +GHK rdkit 2023.03.3 "Chemoinformatics tool" +GHK servalcat 0.4.120 'optimization tool' diff --git a/g/GI8.cif b/g/GI8.cif index 63ab4c19b..9dfa2de93 100644 --- a/g/GI8.cif +++ b/g/GI8.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,142 +7,204 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -GI8 GI8 (4~{S})-6-azanyl-4-[3-cyano-5-[5-(methoxymethyl)thiophen-2-yl]phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile NON-POLYMER 55 32 . -# +GI8 GI8 "(4~{S})-6-azanyl-4-[3-cyano-5-[5-(methoxymethyl)thiophen-2-yl]phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile" NON-POLYMER 55 32 . + data_comp_GI8 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -GI8 N9 N NSP 0 24.284 -42.866 -60.242 -GI8 C8 C CSP 0 24.453 -42.369 -59.221 -GI8 C3 C CR6 0 24.668 -41.705 -57.989 -GI8 C2 C CR6 0 23.651 -40.870 -57.514 -GI8 N7 N NH2 0 22.465 -40.620 -58.081 -GI8 O1 O O2 0 23.757 -40.163 -56.351 -GI8 C6 C CR56 0 24.785 -40.538 -55.529 -GI8 N12 N NRD5 0 24.842 -40.149 -54.272 -GI8 N11 N NR5 0 25.981 -40.712 -53.777 -GI8 C10 C CR5 0 26.628 -41.443 -54.704 -GI8 C13 C CH3 0 27.899 -42.163 -54.421 -GI8 C5 C CR56 0 25.880 -41.341 -55.857 -GI8 C4 C CT 0 26.003 -41.906 -57.249 -GI8 C14 C CH1 0 27.067 -41.064 -58.043 -GI8 C16 C CH3 0 28.486 -41.125 -57.478 -GI8 C15 C CH3 0 26.722 -39.586 -58.253 -GI8 C17 C CR6 0 26.270 -43.446 -57.226 -GI8 C18 C CR16 0 27.127 -44.075 -58.132 -GI8 C19 C CR6 0 27.338 -45.448 -58.095 -GI8 C23 C CSP 0 28.244 -46.067 -59.030 -GI8 N24 N NSP 0 28.945 -46.555 -59.801 -GI8 C22 C CR16 0 25.592 -44.246 -56.299 -GI8 C21 C CR6 0 25.789 -45.627 -56.253 -GI8 C20 C CR16 0 26.667 -46.225 -57.154 -GI8 C25 C CR5 0 25.085 -46.437 -55.256 -GI8 S29 S S2 0 24.173 -47.746 -55.744 -GI8 C28 C CR5 0 23.695 -48.175 -54.207 -GI8 C27 C CR15 0 24.234 -47.307 -53.269 -GI8 C26 C CR15 0 25.044 -46.294 -53.885 -GI8 C30 C CH2 0 22.809 -49.357 -54.027 -GI8 O31 O O2 0 23.051 -50.013 -52.785 -GI8 C32 C CH3 0 24.122 -50.955 -52.803 -GI8 H1 H H 0 21.732 -40.782 -57.646 -GI8 H2 H H 0 22.428 -40.295 -58.885 -GI8 H3 H H 0 26.249 -40.597 -52.930 -GI8 H4 H H 0 28.649 -41.573 -54.584 -GI8 H5 H H 0 27.970 -42.939 -54.994 -GI8 H6 H H 0 27.909 -42.446 -53.495 -GI8 H7 H H 0 27.129 -41.434 -58.953 -GI8 H8 H H 0 28.700 -42.028 -57.191 -GI8 H9 H H 0 28.559 -40.522 -56.717 -GI8 H10 H H 0 29.119 -40.850 -58.164 -GI8 H11 H H 0 26.485 -39.172 -57.406 -GI8 H12 H H 0 25.977 -39.503 -58.872 -GI8 H13 H H 0 27.493 -39.124 -58.626 -GI8 H14 H H 0 27.593 -43.562 -58.773 -GI8 H15 H H 0 24.998 -43.850 -55.685 -GI8 H16 H H 0 26.804 -47.146 -57.128 -GI8 H17 H H 0 24.088 -47.370 -52.340 -GI8 H18 H H 0 25.491 -45.617 -53.406 -GI8 H19 H H 0 22.950 -49.989 -54.763 -GI8 H20 H H 0 21.874 -49.068 -54.054 -GI8 H21 H H 0 24.249 -51.309 -51.908 -GI8 H22 H H 0 24.935 -50.516 -53.099 -GI8 H23 H H 0 23.902 -51.680 -53.411 +GI8 N9 N1 N NSP 0 24.425 -42.735 -60.327 +GI8 C8 C1 C CSP 0 24.572 -42.241 -59.306 +GI8 C3 C2 C CR6 0 24.756 -41.627 -58.038 +GI8 C2 C3 C CR6 0 23.771 -40.794 -57.581 +GI8 N7 N2 N NH2 0 22.663 -40.392 -58.220 +GI8 O1 O1 O O 0 23.793 -40.215 -56.338 +GI8 C6 C4 C CR56 0 24.790 -40.610 -55.490 +GI8 N12 N3 N N20 0 24.723 -40.284 -54.213 +GI8 N11 N4 N NH1 0 25.836 -40.874 -53.701 +GI8 C10 C5 C CR5 0 26.561 -41.547 -54.614 +GI8 C13 C6 C CH3 0 27.798 -42.266 -54.207 +GI8 C5 C7 C CR56 0 25.898 -41.404 -55.822 +GI8 C4 C8 C CT 0 26.083 -41.872 -57.254 +GI8 C14 C9 C CH1 0 27.169 -40.944 -57.978 +GI8 C16 C10 C CH3 0 28.643 -41.123 -57.532 +GI8 C15 C11 C CH3 0 26.904 -39.411 -58.044 +GI8 C17 C12 C CR6 0 26.243 -43.426 -57.329 +GI8 C18 C13 C CR16 0 27.026 -44.100 -58.270 +GI8 C19 C14 C CR6 0 27.108 -45.486 -58.294 +GI8 C23 C15 C CSP 0 27.945 -46.144 -59.265 +GI8 N24 N5 N NSP 0 28.608 -46.665 -60.036 +GI8 C22 C16 C CR16 0 25.506 -44.221 -56.443 +GI8 C21 C17 C CR6 0 25.569 -45.619 -56.434 +GI8 C20 C18 C CR16 0 26.376 -46.235 -57.385 +GI8 C25 C19 C CR5 0 24.781 -46.407 -55.460 +GI8 S29 S1 S S2 0 24.713 -48.135 -55.507 +GI8 C28 C20 C CR5 0 23.680 -48.264 -54.137 +GI8 C27 C21 C CR15 0 23.404 -47.023 -53.662 +GI8 C26 C22 C CR15 0 24.024 -45.980 -54.401 +GI8 C30 C23 C CH2 0 23.225 -49.601 -53.648 +GI8 O31 O2 O O2 0 23.773 -49.876 -52.358 +GI8 C32 C24 C CH3 0 24.767 -50.900 -52.337 +GI8 H1 H1 H H 0 22.092 -39.860 -57.826 +GI8 H2 H2 H H 0 22.496 -40.648 -59.035 +GI8 H3 H3 H H 0 26.039 -40.803 -52.851 +GI8 H4 H4 H H 0 28.351 -41.679 -53.672 +GI8 H5 H5 H H 0 28.289 -42.546 -54.990 +GI8 H6 H6 H H 0 27.559 -43.044 -53.686 +GI8 H7 H7 H H 0 27.184 -41.215 -58.932 +GI8 H8 H8 H H 0 28.840 -42.066 -57.419 +GI8 H9 H9 H H 0 28.793 -40.666 -56.686 +GI8 H10 H10 H H 0 29.239 -40.756 -58.208 +GI8 H11 H11 H H 0 27.581 -38.980 -58.596 +GI8 H12 H12 H H 0 26.927 -39.031 -57.149 +GI8 H13 H13 H H 0 26.033 -39.241 -58.439 +GI8 H14 H14 H H 0 27.525 -43.610 -58.894 +GI8 H15 H15 H H 0 24.958 -43.797 -55.810 +GI8 H16 H16 H H 0 26.438 -47.169 -57.406 +GI8 H17 H17 H H 0 22.853 -46.869 -52.913 +GI8 H18 H18 H H 0 23.917 -45.070 -54.179 +GI8 H19 H19 H H 0 23.449 -50.278 -54.315 +GI8 H20 H20 H H 0 22.255 -49.588 -53.554 +GI8 H21 H21 H H 0 25.071 -51.001 -51.424 +GI8 H22 H22 H H 0 25.525 -50.657 -52.891 +GI8 H23 H23 H H 0 24.396 -51.745 -52.635 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GI8 N9 N(CC[6]) +GI8 C8 C(C[6]C[6]2)(N) +GI8 C3 C[6](C[6]C[5a,6]C[6a]C)(C[6]O[6]N)(CN){4|C<3>} +GI8 C2 C[6](O[6]C[5a,6])(C[6]C[6]C)(NHH){1|C<4>,1|N<2>,2|C<3>} +GI8 N7 N(C[6]C[6]O[6])(H)2 +GI8 O1 O[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]N){1|C<2>,1|C<3>,1|C<4>,1|N<3>} +GI8 C6 C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(O[6]C[6]){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +GI8 N12 N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H){1|C<3>,2|C<4>} +GI8 N11 N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<4>,1|O<2>} +GI8 C10 C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3){1|C<4>,1|O<2>,2|C<3>} +GI8 C13 C(C[5a]C[5a,6]N[5a])(H)3 +GI8 C5 C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]C)(C[5a]N[5a]C){1|C<2>,1|H<1>,3|C<3>} +GI8 C4 C[6](C[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]C)(CCCH){1|C<4>,1|N<2>,1|O<2>,2|C<3>,2|H<1>,2|N<3>} +GI8 C14 C(C[6]C[5a,6]C[6a]C[6])(CH3)2(H) +GI8 C16 C(CC[6]CH)(H)3 +GI8 C15 C(CC[6]CH)(H)3 +GI8 C17 C[6a](C[6]C[5a,6]C[6]C)(C[6a]C[6a]H)2{2|C<2>,5|C<3>} +GI8 C18 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]C)(H){1|C<4>,2|H<1>,3|C<3>} +GI8 C19 C[6a](C[6a]C[6a]H)2(CN){1|C<4>,2|C<3>} +GI8 C23 C(C[6a]C[6a]2)(N) +GI8 N24 N(CC[6a]) +GI8 C22 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C[6])(H){1|C<4>,1|S<2>,2|H<1>,4|C<3>} +GI8 C21 C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|C<2>,1|C<4>,1|H<1>,3|C<3>} +GI8 C20 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|S<2>,2|C<3>,2|H<1>} +GI8 C25 C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>} +GI8 S29 S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>} +GI8 C28 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHO){1|C<3>,1|H<1>} +GI8 C27 C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>} +GI8 C26 C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>} +GI8 C30 C(C[5a]C[5a]S[5a])(OC)(H)2 +GI8 O31 O(CC[5a]HH)(CH3) +GI8 C32 C(OC)(H)3 +GI8 H1 H(NC[6]H) +GI8 H2 H(NC[6]H) +GI8 H3 H(N[5a]C[5a]N[5a]) +GI8 H4 H(CC[5a]HH) +GI8 H5 H(CC[5a]HH) +GI8 H6 H(CC[5a]HH) +GI8 H7 H(CC[6]CC) +GI8 H8 H(CCHH) +GI8 H9 H(CCHH) +GI8 H10 H(CCHH) +GI8 H11 H(CCHH) +GI8 H12 H(CCHH) +GI8 H13 H(CCHH) +GI8 H14 H(C[6a]C[6a]2) +GI8 H15 H(C[6a]C[6a]2) +GI8 H16 H(C[6a]C[6a]2) +GI8 H17 H(C[5a]C[5a]2) +GI8 H18 H(C[5a]C[5a]2) +GI8 H19 H(CC[5a]HO) +GI8 H20 H(CC[5a]HO) +GI8 H21 H(CHHO) +GI8 H22 H(CHHO) +GI8 H23 H(CHHO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -GI8 C23 N24 TRIPLE n 1.149 0.0200 1.149 0.0200 -GI8 N9 C8 TRIPLE n 1.149 0.0200 1.149 0.0200 -GI8 C19 C23 SINGLE n 1.441 0.0104 1.441 0.0104 -GI8 C8 C3 SINGLE n 1.413 0.0100 1.413 0.0100 -GI8 C18 C19 DOUBLE y 1.387 0.0103 1.387 0.0103 -GI8 C19 C20 SINGLE y 1.392 0.0100 1.392 0.0100 -GI8 C2 N7 SINGLE n 1.337 0.0100 1.337 0.0100 -GI8 C17 C18 SINGLE y 1.387 0.0100 1.387 0.0100 -GI8 C3 C2 DOUBLE n 1.373 0.0200 1.373 0.0200 -GI8 C3 C4 SINGLE n 1.510 0.0182 1.510 0.0182 -GI8 C14 C15 SINGLE n 1.522 0.0129 1.522 0.0129 -GI8 C4 C14 SINGLE n 1.540 0.0145 1.540 0.0145 -GI8 C14 C16 SINGLE n 1.522 0.0129 1.522 0.0129 -GI8 C2 O1 SINGLE n 1.362 0.0100 1.362 0.0100 -GI8 C21 C20 DOUBLE y 1.392 0.0100 1.392 0.0100 -GI8 C4 C17 SINGLE n 1.547 0.0100 1.547 0.0100 -GI8 C17 C22 DOUBLE y 1.389 0.0100 1.389 0.0100 -GI8 C5 C4 SINGLE n 1.500 0.0100 1.500 0.0100 -GI8 C22 C21 SINGLE y 1.392 0.0100 1.392 0.0100 -GI8 C21 C25 SINGLE n 1.464 0.0100 1.464 0.0100 -GI8 O1 C6 SINGLE n 1.368 0.0100 1.368 0.0100 -GI8 C6 C5 SINGLE y 1.396 0.0200 1.396 0.0200 -GI8 C10 C5 DOUBLE y 1.381 0.0187 1.381 0.0187 -GI8 C25 S29 SINGLE y 1.695 0.0200 1.695 0.0200 -GI8 S29 C28 SINGLE y 1.695 0.0200 1.695 0.0200 -GI8 C6 N12 DOUBLE y 1.314 0.0100 1.314 0.0100 -GI8 C25 C26 DOUBLE y 1.363 0.0200 1.363 0.0200 -GI8 C10 C13 SINGLE n 1.487 0.0100 1.487 0.0100 -GI8 N11 C10 SINGLE y 1.348 0.0100 1.348 0.0100 -GI8 N12 N11 SINGLE y 1.361 0.0100 1.361 0.0100 -GI8 C28 C30 SINGLE n 1.487 0.0100 1.487 0.0100 -GI8 C28 C27 DOUBLE y 1.373 0.0200 1.373 0.0200 -GI8 C27 C26 SINGLE y 1.413 0.0154 1.413 0.0154 -GI8 C30 O31 SINGLE n 1.423 0.0100 1.423 0.0100 -GI8 O31 C32 SINGLE n 1.422 0.0157 1.422 0.0157 -GI8 N7 H1 SINGLE n 1.016 0.0100 0.868 0.0193 -GI8 N7 H2 SINGLE n 1.016 0.0100 0.868 0.0193 -GI8 N11 H3 SINGLE n 1.016 0.0100 0.896 0.0200 -GI8 C13 H4 SINGLE n 1.089 0.0100 0.968 0.0120 -GI8 C13 H5 SINGLE n 1.089 0.0100 0.968 0.0120 -GI8 C13 H6 SINGLE n 1.089 0.0100 0.968 0.0120 -GI8 C14 H7 SINGLE n 1.089 0.0100 0.988 0.0188 -GI8 C16 H8 SINGLE n 1.089 0.0100 0.973 0.0146 -GI8 C16 H9 SINGLE n 1.089 0.0100 0.973 0.0146 -GI8 C16 H10 SINGLE n 1.089 0.0100 0.973 0.0146 -GI8 C15 H11 SINGLE n 1.089 0.0100 0.973 0.0146 -GI8 C15 H12 SINGLE n 1.089 0.0100 0.973 0.0146 -GI8 C15 H13 SINGLE n 1.089 0.0100 0.973 0.0146 -GI8 C18 H14 SINGLE n 1.082 0.0130 0.945 0.0102 -GI8 C22 H15 SINGLE n 1.082 0.0130 0.942 0.0177 -GI8 C20 H16 SINGLE n 1.082 0.0130 0.932 0.0100 -GI8 C27 H17 SINGLE n 1.082 0.0130 0.942 0.0153 -GI8 C26 H18 SINGLE n 1.082 0.0130 0.942 0.0154 -GI8 C30 H19 SINGLE n 1.089 0.0100 0.979 0.0180 -GI8 C30 H20 SINGLE n 1.089 0.0100 0.979 0.0180 -GI8 C32 H21 SINGLE n 1.089 0.0100 0.971 0.0146 -GI8 C32 H22 SINGLE n 1.089 0.0100 0.971 0.0146 -GI8 C32 H23 SINGLE n 1.089 0.0100 0.971 0.0146 +GI8 C23 N24 TRIPLE n 1.143 0.0104 1.143 0.0104 +GI8 N9 C8 TRIPLE n 1.144 0.0144 1.144 0.0144 +GI8 C19 C23 SINGLE n 1.441 0.0105 1.441 0.0105 +GI8 C8 C3 SINGLE n 1.416 0.0100 1.416 0.0100 +GI8 C18 C19 DOUBLE y 1.390 0.0100 1.390 0.0100 +GI8 C19 C20 SINGLE y 1.390 0.0100 1.390 0.0100 +GI8 C2 N7 SINGLE n 1.336 0.0100 1.336 0.0100 +GI8 C17 C18 SINGLE y 1.389 0.0100 1.389 0.0100 +GI8 C3 C2 DOUBLE n 1.358 0.0100 1.358 0.0100 +GI8 C3 C4 SINGLE n 1.522 0.0165 1.522 0.0165 +GI8 C14 C15 SINGLE n 1.526 0.0167 1.526 0.0167 +GI8 C4 C14 SINGLE n 1.542 0.0152 1.542 0.0152 +GI8 C14 C16 SINGLE n 1.526 0.0167 1.526 0.0167 +GI8 C2 O1 SINGLE n 1.368 0.0100 1.368 0.0100 +GI8 C21 C20 DOUBLE y 1.389 0.0100 1.389 0.0100 +GI8 C4 C17 SINGLE n 1.543 0.0100 1.543 0.0100 +GI8 C17 C22 DOUBLE y 1.391 0.0100 1.391 0.0100 +GI8 C5 C4 SINGLE n 1.505 0.0100 1.505 0.0100 +GI8 C22 C21 SINGLE y 1.394 0.0100 1.394 0.0100 +GI8 C21 C25 SINGLE n 1.469 0.0100 1.469 0.0100 +GI8 O1 C6 SINGLE n 1.367 0.0100 1.367 0.0100 +GI8 C6 C5 SINGLE y 1.395 0.0200 1.395 0.0200 +GI8 C10 C5 DOUBLE y 1.379 0.0100 1.379 0.0100 +GI8 C25 S29 SINGLE y 1.731 0.0100 1.731 0.0100 +GI8 S29 C28 SINGLE y 1.725 0.0100 1.725 0.0100 +GI8 C6 N12 DOUBLE y 1.320 0.0100 1.320 0.0100 +GI8 C25 C26 DOUBLE y 1.364 0.0100 1.364 0.0100 +GI8 C10 C13 SINGLE n 1.486 0.0100 1.486 0.0100 +GI8 N11 C10 SINGLE y 1.348 0.0100 1.348 0.0100 +GI8 N12 N11 SINGLE y 1.361 0.0100 1.361 0.0100 +GI8 C28 C30 SINGLE n 1.493 0.0100 1.493 0.0100 +GI8 C28 C27 DOUBLE y 1.355 0.0100 1.355 0.0100 +GI8 C27 C26 SINGLE y 1.416 0.0100 1.416 0.0100 +GI8 C30 O31 SINGLE n 1.417 0.0133 1.417 0.0133 +GI8 O31 C32 SINGLE n 1.421 0.0100 1.421 0.0100 +GI8 N7 H1 SINGLE n 1.013 0.0120 0.872 0.0200 +GI8 N7 H2 SINGLE n 1.013 0.0120 0.872 0.0200 +GI8 N11 H3 SINGLE n 1.013 0.0120 0.877 0.0200 +GI8 C13 H4 SINGLE n 1.092 0.0100 0.967 0.0110 +GI8 C13 H5 SINGLE n 1.092 0.0100 0.967 0.0110 +GI8 C13 H6 SINGLE n 1.092 0.0100 0.967 0.0110 +GI8 C14 H7 SINGLE n 1.092 0.0100 0.992 0.0178 +GI8 C16 H8 SINGLE n 1.092 0.0100 0.972 0.0156 +GI8 C16 H9 SINGLE n 1.092 0.0100 0.972 0.0156 +GI8 C16 H10 SINGLE n 1.092 0.0100 0.972 0.0156 +GI8 C15 H11 SINGLE n 1.092 0.0100 0.972 0.0156 +GI8 C15 H12 SINGLE n 1.092 0.0100 0.972 0.0156 +GI8 C15 H13 SINGLE n 1.092 0.0100 0.972 0.0156 +GI8 C18 H14 SINGLE n 1.085 0.0150 0.939 0.0102 +GI8 C22 H15 SINGLE n 1.085 0.0150 0.942 0.0153 +GI8 C20 H16 SINGLE n 1.085 0.0150 0.937 0.0100 +GI8 C27 H17 SINGLE n 1.085 0.0150 0.943 0.0157 +GI8 C26 H18 SINGLE n 1.085 0.0150 0.943 0.0100 +GI8 C30 H19 SINGLE n 1.092 0.0100 0.975 0.0102 +GI8 C30 H20 SINGLE n 1.092 0.0100 0.975 0.0102 +GI8 C32 H21 SINGLE n 1.092 0.0100 0.968 0.0164 +GI8 C32 H22 SINGLE n 1.092 0.0100 0.968 0.0164 +GI8 C32 H23 SINGLE n 1.092 0.0100 0.968 0.0164 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -151,105 +212,106 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -GI8 N9 C8 C3 177.512 1.74 -GI8 C8 C3 C2 118.787 1.50 -GI8 C8 C3 C4 119.591 2.34 -GI8 C2 C3 C4 121.623 3.00 -GI8 N7 C2 C3 127.668 1.50 -GI8 N7 C2 O1 109.961 1.50 -GI8 C3 C2 O1 122.371 1.50 -GI8 C2 N7 H1 120.064 1.50 -GI8 C2 N7 H2 120.064 1.50 -GI8 H1 N7 H2 119.872 1.63 -GI8 C2 O1 C6 115.727 1.50 -GI8 O1 C6 C5 129.470 1.70 -GI8 O1 C6 N12 121.641 1.50 -GI8 C5 C6 N12 108.889 2.33 -GI8 C6 N12 N11 103.666 1.50 -GI8 C10 N11 N12 112.104 1.50 -GI8 C10 N11 H3 125.186 1.50 -GI8 N12 N11 H3 122.711 2.50 -GI8 C5 C10 C13 129.337 1.75 -GI8 C5 C10 N11 107.798 1.64 -GI8 C13 C10 N11 122.865 1.50 -GI8 C10 C13 H4 109.478 1.50 -GI8 C10 C13 H5 109.478 1.50 -GI8 C10 C13 H6 109.478 1.50 -GI8 H4 C13 H5 109.368 1.50 -GI8 H4 C13 H6 109.368 1.50 -GI8 H5 C13 H6 109.368 1.50 -GI8 C4 C5 C6 121.895 2.35 -GI8 C4 C5 C10 130.562 2.34 -GI8 C6 C5 C10 107.543 1.55 -GI8 C3 C4 C14 110.115 2.66 -GI8 C3 C4 C17 111.501 2.34 -GI8 C3 C4 C5 110.054 2.92 -GI8 C14 C4 C17 110.263 2.03 -GI8 C14 C4 C5 111.002 2.24 -GI8 C17 C4 C5 112.967 1.87 -GI8 C15 C14 C4 113.198 2.74 -GI8 C15 C14 C16 110.284 1.50 -GI8 C15 C14 H7 107.250 1.50 -GI8 C4 C14 C16 113.198 2.74 -GI8 C4 C14 H7 109.342 1.50 -GI8 C16 C14 H7 107.250 1.50 -GI8 C14 C16 H8 109.595 1.50 -GI8 C14 C16 H9 109.595 1.50 -GI8 C14 C16 H10 109.595 1.50 -GI8 H8 C16 H9 109.356 1.50 -GI8 H8 C16 H10 109.356 1.50 -GI8 H9 C16 H10 109.356 1.50 -GI8 C14 C15 H11 109.595 1.50 -GI8 C14 C15 H12 109.595 1.50 -GI8 C14 C15 H13 109.595 1.50 -GI8 H11 C15 H12 109.356 1.50 -GI8 H11 C15 H13 109.356 1.50 -GI8 H12 C15 H13 109.356 1.50 -GI8 C18 C17 C4 120.431 1.78 -GI8 C18 C17 C22 119.138 1.50 -GI8 C4 C17 C22 120.431 1.78 -GI8 C19 C18 C17 120.778 1.50 -GI8 C19 C18 H14 119.789 1.50 -GI8 C17 C18 H14 119.433 1.50 -GI8 C23 C19 C18 120.104 1.50 -GI8 C23 C19 C20 120.104 1.50 -GI8 C18 C19 C20 119.793 1.50 -GI8 N24 C23 C19 177.968 1.50 -GI8 C17 C22 C21 120.352 1.53 -GI8 C17 C22 H15 119.730 1.50 -GI8 C21 C22 H15 119.918 1.50 -GI8 C20 C21 C22 119.349 1.50 -GI8 C20 C21 C25 120.326 1.61 -GI8 C22 C21 C25 120.326 1.61 -GI8 C19 C20 C21 120.591 1.50 -GI8 C19 C20 H16 119.788 1.50 -GI8 C21 C20 H16 119.621 1.50 -GI8 C21 C25 S29 120.592 3.00 -GI8 C21 C25 C26 131.107 2.36 -GI8 S29 C25 C26 108.301 3.00 -GI8 C25 S29 C28 108.301 3.00 -GI8 S29 C28 C30 120.284 3.00 -GI8 S29 C28 C27 108.301 3.00 -GI8 C30 C28 C27 131.415 2.09 -GI8 C28 C27 C26 107.624 1.50 -GI8 C28 C27 H17 126.434 1.50 -GI8 C26 C27 H17 125.942 1.50 -GI8 C25 C26 C27 107.474 1.50 -GI8 C25 C26 H18 126.647 1.50 -GI8 C27 C26 H18 125.879 1.50 -GI8 C28 C30 O31 111.783 1.95 -GI8 C28 C30 H19 109.564 1.50 -GI8 C28 C30 H20 109.564 1.50 -GI8 O31 C30 H19 109.104 1.54 -GI8 O31 C30 H20 109.104 1.54 -GI8 H19 C30 H20 108.172 1.50 -GI8 C30 O31 C32 112.567 2.21 -GI8 O31 C32 H21 109.080 1.58 -GI8 O31 C32 H22 109.080 1.58 -GI8 O31 C32 H23 109.080 1.58 -GI8 H21 C32 H22 109.532 1.53 -GI8 H21 C32 H23 109.532 1.53 -GI8 H22 C32 H23 109.532 1.53 +GI8 N9 C8 C3 180.000 3.00 +GI8 C8 C3 C2 119.012 1.50 +GI8 C8 C3 C4 119.001 3.00 +GI8 C2 C3 C4 121.987 3.00 +GI8 N7 C2 C3 127.521 1.50 +GI8 N7 C2 O1 109.594 1.50 +GI8 C3 C2 O1 122.885 1.50 +GI8 C2 N7 H1 120.116 1.96 +GI8 C2 N7 H2 120.116 1.96 +GI8 H1 N7 H2 119.768 3.00 +GI8 C2 O1 C6 115.413 1.50 +GI8 O1 C6 C5 126.691 1.50 +GI8 O1 C6 N12 120.069 1.50 +GI8 C5 C6 N12 113.240 1.50 +GI8 C6 N12 N11 101.909 1.50 +GI8 C10 N11 N12 113.577 1.50 +GI8 C10 N11 H3 125.025 3.00 +GI8 N12 N11 H3 121.398 3.00 +GI8 C5 C10 C13 131.813 1.50 +GI8 C5 C10 N11 106.701 1.50 +GI8 C13 C10 N11 121.486 1.50 +GI8 C10 C13 H4 109.472 1.50 +GI8 C10 C13 H5 109.472 1.50 +GI8 C10 C13 H6 109.472 1.50 +GI8 H4 C13 H5 109.401 1.50 +GI8 H4 C13 H6 109.401 1.50 +GI8 H5 C13 H6 109.401 1.50 +GI8 C4 C5 C6 123.845 3.00 +GI8 C4 C5 C10 131.581 3.00 +GI8 C6 C5 C10 104.574 1.50 +GI8 C3 C4 C14 109.982 3.00 +GI8 C3 C4 C17 108.926 3.00 +GI8 C3 C4 C5 109.066 3.00 +GI8 C14 C4 C17 110.218 3.00 +GI8 C14 C4 C5 110.911 3.00 +GI8 C17 C4 C5 112.017 2.58 +GI8 C15 C14 C4 113.226 3.00 +GI8 C15 C14 C16 110.590 1.91 +GI8 C15 C14 H7 107.442 1.84 +GI8 C4 C14 C16 113.226 3.00 +GI8 C4 C14 H7 109.325 1.50 +GI8 C16 C14 H7 107.442 1.84 +GI8 C14 C16 H8 109.562 1.50 +GI8 C14 C16 H9 109.562 1.50 +GI8 C14 C16 H10 109.562 1.50 +GI8 H8 C16 H9 109.348 1.81 +GI8 H8 C16 H10 109.348 1.81 +GI8 H9 C16 H10 109.348 1.81 +GI8 C14 C15 H11 109.562 1.50 +GI8 C14 C15 H12 109.562 1.50 +GI8 C14 C15 H13 109.562 1.50 +GI8 H11 C15 H12 109.348 1.81 +GI8 H11 C15 H13 109.348 1.81 +GI8 H12 C15 H13 109.348 1.81 +GI8 C18 C17 C4 120.536 3.00 +GI8 C18 C17 C22 118.929 1.50 +GI8 C4 C17 C22 120.536 3.00 +GI8 C19 C18 C17 120.974 1.50 +GI8 C19 C18 H14 119.679 1.50 +GI8 C17 C18 H14 119.348 1.50 +GI8 C23 C19 C18 120.214 1.50 +GI8 C23 C19 C20 120.214 1.50 +GI8 C18 C19 C20 119.572 1.50 +GI8 N24 C23 C19 180.000 3.00 +GI8 C17 C22 C21 120.344 3.00 +GI8 C17 C22 H15 119.759 1.50 +GI8 C21 C22 H15 119.897 1.50 +GI8 C20 C21 C22 119.069 1.50 +GI8 C20 C21 C25 120.585 2.14 +GI8 C22 C21 C25 120.346 1.50 +GI8 C19 C20 C21 121.112 1.50 +GI8 C19 C20 H16 119.805 1.50 +GI8 C21 C20 H16 119.083 1.50 +GI8 C21 C25 S29 121.261 1.50 +GI8 C21 C25 C26 128.703 1.50 +GI8 S29 C25 C26 110.037 1.50 +GI8 C25 S29 C28 96.251 1.50 +GI8 S29 C28 C30 120.659 3.00 +GI8 S29 C28 C27 109.262 1.50 +GI8 C30 C28 C27 130.079 1.50 +GI8 C28 C27 C26 111.762 1.50 +GI8 C28 C27 H17 124.072 1.50 +GI8 C26 C27 H17 124.166 1.50 +GI8 C25 C26 C27 112.688 1.50 +GI8 C25 C26 H18 123.685 1.92 +GI8 C27 C26 H18 123.627 1.50 +GI8 C28 C30 O31 111.147 3.00 +GI8 C28 C30 H19 109.298 1.50 +GI8 C28 C30 H20 109.298 1.50 +GI8 O31 C30 H19 109.065 3.00 +GI8 O31 C30 H20 109.065 3.00 +GI8 H19 C30 H20 108.251 1.81 +GI8 C30 O31 C32 111.620 1.50 +GI8 O31 C32 H21 108.876 3.00 +GI8 O31 C32 H22 108.876 3.00 +GI8 O31 C32 H23 108.876 3.00 +GI8 H21 C32 H22 109.526 2.98 +GI8 H21 C32 H23 109.526 2.98 +GI8 H22 C32 H23 109.526 2.98 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -260,39 +322,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -GI8 sp2_sp3_2 C6 C5 C4 C14 120.000 10.0 6 -GI8 sp3_sp3_13 C15 C14 C4 C3 60.000 10.0 3 -GI8 sp2_sp3_14 C18 C17 C4 C14 -90.000 10.0 6 -GI8 sp3_sp3_19 C15 C14 C16 H8 180.000 10.0 3 -GI8 sp3_sp3_4 C16 C14 C15 H11 60.000 10.0 3 -GI8 const_17 C4 C17 C18 C19 180.000 10.0 2 -GI8 const_47 C18 C17 C22 C21 0.000 10.0 2 -GI8 const_20 C17 C18 C19 C23 180.000 10.0 2 -GI8 other_tor_1 N24 C23 C19 C18 90.000 10.0 1 -GI8 const_25 C23 C19 C20 C21 180.000 10.0 2 -GI8 other_tor_3 N9 C8 C3 C2 90.000 10.0 1 -GI8 const_31 C20 C21 C22 C17 0.000 10.0 2 -GI8 const_27 C19 C20 C21 C22 0.000 10.0 2 -GI8 sp2_sp2_14 C20 C21 C25 S29 0.000 5.0 2 -GI8 const_36 C21 C25 S29 C28 180.000 10.0 2 -GI8 const_55 C21 C25 C26 C27 180.000 10.0 2 -GI8 const_38 C30 C28 S29 C25 180.000 10.0 2 -GI8 const_40 C26 C27 C28 C30 180.000 10.0 2 -GI8 sp2_sp3_26 S29 C28 C30 O31 -90.000 10.0 6 -GI8 const_43 C25 C26 C27 C28 0.000 10.0 2 -GI8 sp3_sp3_28 C28 C30 O31 C32 180.000 10.0 3 -GI8 sp2_sp3_11 C8 C3 C4 C14 -60.000 10.0 6 -GI8 sp2_sp2_4 N7 C2 C3 C8 0.000 5.0 2 -GI8 sp3_sp3_31 H21 C32 O31 C30 180.000 10.0 3 -GI8 sp2_sp2_9 C3 C2 N7 H1 180.000 5.0 2 -GI8 sp2_sp2_6 N7 C2 O1 C6 180.000 5.0 2 -GI8 sp2_sp2_7 C5 C6 O1 C2 0.000 5.0 2 -GI8 const_sp2_sp2_1 C4 C5 C6 O1 0.000 5.0 2 -GI8 const_52 O1 C6 N12 N11 180.000 10.0 2 -GI8 const_13 C10 N11 N12 C6 0.000 10.0 2 -GI8 const_11 C13 C10 N11 N12 180.000 10.0 2 -GI8 sp2_sp3_19 C5 C10 C13 H4 150.000 10.0 6 -GI8 const_sp2_sp2_8 C13 C10 C5 C4 0.000 5.0 2 +GI8 sp2_sp3_1 C6 C5 C4 C14 120.000 20.0 6 +GI8 sp3_sp3_1 C15 C14 C4 C3 60.000 10.0 3 +GI8 sp2_sp3_2 C18 C17 C4 C14 -90.000 20.0 6 +GI8 sp3_sp3_2 C15 C14 C16 H8 180.000 10.0 3 +GI8 sp3_sp3_3 C16 C14 C15 H11 60.000 10.0 3 +GI8 const_0 C4 C17 C18 C19 180.000 0.0 1 +GI8 const_1 C18 C17 C22 C21 0.000 0.0 1 +GI8 const_2 C17 C18 C19 C23 180.000 0.0 1 +GI8 const_3 C23 C19 C20 C21 180.000 0.0 1 +GI8 const_4 C20 C21 C22 C17 0.000 0.0 1 +GI8 const_5 C19 C20 C21 C22 0.000 0.0 1 +GI8 sp2_sp2_1 C20 C21 C25 S29 0.000 5.0 2 +GI8 const_6 C21 C25 S29 C28 180.000 0.0 1 +GI8 const_7 C21 C25 C26 C27 180.000 0.0 1 +GI8 const_8 C30 C28 S29 C25 180.000 0.0 1 +GI8 const_9 C26 C27 C28 C30 180.000 0.0 1 +GI8 sp2_sp3_3 S29 C28 C30 O31 -90.000 20.0 6 +GI8 const_10 C25 C26 C27 C28 0.000 0.0 1 +GI8 sp3_sp3_4 C28 C30 O31 C32 180.000 10.0 3 +GI8 sp2_sp3_4 C8 C3 C4 C14 -60.000 20.0 6 +GI8 sp2_sp2_2 N7 C2 C3 C8 0.000 5.0 1 +GI8 sp3_sp3_5 H21 C32 O31 C30 180.000 10.0 3 +GI8 sp2_sp2_3 C3 C2 N7 H1 180.000 5.0 2 +GI8 sp2_sp2_4 N7 C2 O1 C6 180.000 5.0 1 +GI8 sp2_sp2_5 C5 C6 O1 C2 0.000 5.0 1 +GI8 const_11 C4 C5 C6 O1 0.000 0.0 1 +GI8 const_12 O1 C6 N12 N11 180.000 0.0 1 +GI8 const_13 C10 N11 N12 C6 0.000 0.0 1 +GI8 const_14 C13 C10 N11 N12 180.000 0.0 1 +GI8 sp2_sp3_5 C5 C10 C13 H4 150.000 20.0 6 +GI8 const_15 C13 C10 C5 C4 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -301,73 +362,104 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -GI8 chir_1 C4 C5 C3 C17 positive -GI8 chir_2 C14 C4 C15 C16 both +GI8 chir_1 C4 C5 C3 C17 positive +GI8 chir_2 C14 C4 C15 C16 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -GI8 plan-1 C10 0.020 -GI8 plan-1 C13 0.020 -GI8 plan-1 C4 0.020 -GI8 plan-1 C5 0.020 -GI8 plan-1 C6 0.020 -GI8 plan-1 H3 0.020 -GI8 plan-1 N11 0.020 -GI8 plan-1 N12 0.020 -GI8 plan-1 O1 0.020 -GI8 plan-2 C17 0.020 -GI8 plan-2 C18 0.020 -GI8 plan-2 C19 0.020 -GI8 plan-2 C20 0.020 -GI8 plan-2 C21 0.020 -GI8 plan-2 C22 0.020 -GI8 plan-2 C23 0.020 -GI8 plan-2 C25 0.020 -GI8 plan-2 C4 0.020 -GI8 plan-2 H14 0.020 -GI8 plan-2 H15 0.020 -GI8 plan-2 H16 0.020 -GI8 plan-3 C21 0.020 -GI8 plan-3 C25 0.020 -GI8 plan-3 C26 0.020 -GI8 plan-3 C27 0.020 -GI8 plan-3 C28 0.020 -GI8 plan-3 C30 0.020 -GI8 plan-3 H17 0.020 -GI8 plan-3 H18 0.020 -GI8 plan-3 S29 0.020 -GI8 plan-4 C2 0.020 -GI8 plan-4 C3 0.020 -GI8 plan-4 C4 0.020 -GI8 plan-4 C8 0.020 -GI8 plan-5 C2 0.020 -GI8 plan-5 C3 0.020 -GI8 plan-5 N7 0.020 -GI8 plan-5 O1 0.020 -GI8 plan-6 C2 0.020 -GI8 plan-6 H1 0.020 -GI8 plan-6 H2 0.020 -GI8 plan-6 N7 0.020 +GI8 plan-1 C10 0.020 +GI8 plan-1 C13 0.020 +GI8 plan-1 C4 0.020 +GI8 plan-1 C5 0.020 +GI8 plan-1 C6 0.020 +GI8 plan-1 H3 0.020 +GI8 plan-1 N11 0.020 +GI8 plan-1 N12 0.020 +GI8 plan-1 O1 0.020 +GI8 plan-2 C17 0.020 +GI8 plan-2 C18 0.020 +GI8 plan-2 C19 0.020 +GI8 plan-2 C20 0.020 +GI8 plan-2 C21 0.020 +GI8 plan-2 C22 0.020 +GI8 plan-2 C23 0.020 +GI8 plan-2 C25 0.020 +GI8 plan-2 C4 0.020 +GI8 plan-2 H14 0.020 +GI8 plan-2 H15 0.020 +GI8 plan-2 H16 0.020 +GI8 plan-3 C21 0.020 +GI8 plan-3 C25 0.020 +GI8 plan-3 C26 0.020 +GI8 plan-3 C27 0.020 +GI8 plan-3 C28 0.020 +GI8 plan-3 C30 0.020 +GI8 plan-3 H17 0.020 +GI8 plan-3 H18 0.020 +GI8 plan-3 S29 0.020 +GI8 plan-4 C2 0.020 +GI8 plan-4 C3 0.020 +GI8 plan-4 C4 0.020 +GI8 plan-4 C8 0.020 +GI8 plan-5 C2 0.020 +GI8 plan-5 C3 0.020 +GI8 plan-5 N7 0.020 +GI8 plan-5 O1 0.020 +GI8 plan-6 C2 0.020 +GI8 plan-6 H1 0.020 +GI8 plan-6 H2 0.020 +GI8 plan-6 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +GI8 ring-1 C3 NO +GI8 ring-1 C2 NO +GI8 ring-1 O1 NO +GI8 ring-1 C6 NO +GI8 ring-1 C5 NO +GI8 ring-1 C4 NO +GI8 ring-2 C6 YES +GI8 ring-2 N12 YES +GI8 ring-2 N11 YES +GI8 ring-2 C10 YES +GI8 ring-2 C5 YES +GI8 ring-3 C17 YES +GI8 ring-3 C18 YES +GI8 ring-3 C19 YES +GI8 ring-3 C22 YES +GI8 ring-3 C21 YES +GI8 ring-3 C20 YES +GI8 ring-4 C25 YES +GI8 ring-4 S29 YES +GI8 ring-4 C28 YES +GI8 ring-4 C27 YES +GI8 ring-4 C26 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -GI8 InChI InChI 1.03 InChI=1S/C24H23N5O2S/c1-13(2)24(19(11-26)22(27)31-23-21(24)14(3)28-29-23)17-8-15(10-25)7-16(9-17)20-6-5-18(32-20)12-30-4/h5-9,13H,12,27H2,1-4H3,(H,28,29)/t24-/m0/s1 -GI8 InChIKey InChI 1.03 DRGJPMMQBOXCQB-DEOSSOPVSA-N -GI8 SMILES_CANONICAL CACTVS 3.385 COCc1sc(cc1)c2cc(cc(c2)[C@@]3(C(C)C)C(=C(N)Oc4n[nH]c(C)c34)C#N)C#N -GI8 SMILES CACTVS 3.385 COCc1sc(cc1)c2cc(cc(c2)[C]3(C(C)C)C(=C(N)Oc4n[nH]c(C)c34)C#N)C#N -GI8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)c4ccc(s4)COC)C#N)C(C)C)C#N)N -GI8 SMILES "OpenEye OEToolkits" 2.0.6 Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)c4ccc(s4)COC)C#N)C(C)C)C#N)N +GI8 InChI InChI 1.03 "InChI=1S/C24H23N5O2S/c1-13(2)24(19(11-26)22(27)31-23-21(24)14(3)28-29-23)17-8-15(10-25)7-16(9-17)20-6-5-18(32-20)12-30-4/h5-9,13H,12,27H2,1-4H3,(H,28,29)/t24-/m0/s1" +GI8 InChIKey InChI 1.03 DRGJPMMQBOXCQB-DEOSSOPVSA-N +GI8 SMILES_CANONICAL CACTVS 3.385 "COCc1sc(cc1)c2cc(cc(c2)[C@@]3(C(C)C)C(=C(N)Oc4n[nH]c(C)c34)C#N)C#N" +GI8 SMILES CACTVS 3.385 "COCc1sc(cc1)c2cc(cc(c2)[C]3(C(C)C)C(=C(N)Oc4n[nH]c(C)c34)C#N)C#N" +GI8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)c4ccc(s4)COC)C#N)C(C)C)C#N)N" +GI8 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)c4ccc(s4)COC)C#N)C(C)C)C#N)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -GI8 acedrg 243 "dictionary generator" -GI8 acedrg_database 11 "data source" -GI8 rdkit 2017.03.2 "Chemoinformatics tool" -GI8 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GI8 acedrg 326 "dictionary generator" +GI8 acedrg_database 12 "data source" +GI8 rdkit 2023.03.3 "Chemoinformatics tool" +GI8 servalcat 0.4.120 'optimization tool' diff --git a/g/GJ2.cif b/g/GJ2.cif index bd80f38d4..58f605eaa 100644 --- a/g/GJ2.cif +++ b/g/GJ2.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,122 +7,175 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -GJ2 GJ2 4-[3-(phenylsulfonylamino)prop-1-ynyl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzenesulfonamide NON-POLYMER 46 29 . -# +GJ2 GJ2 "4-[3-(phenylsulfonylamino)prop-1-ynyl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzenesulfonamide" NON-POLYMER 46 29 . + data_comp_GJ2 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -GJ2 C4 C CR6 0 -11.813 -26.788 3.971 -GJ2 C14 C CR16 0 -5.015 -25.561 3.296 -GJ2 C5 C CR16 0 -10.802 -26.609 3.044 -GJ2 C6 C CR16 0 -9.483 -26.786 3.421 -GJ2 C11 C CSP 0 -6.664 -27.616 5.444 -GJ2 C7 C CR6 0 -9.156 -27.147 4.730 -GJ2 C8 C CR16 0 -10.193 -27.327 5.650 -GJ2 C9 C CR16 0 -11.512 -27.149 5.272 -GJ2 C10 C CSP 0 -7.781 -27.333 5.118 -GJ2 C12 C CH2 0 -5.295 -28.019 5.779 -GJ2 C13 C CR6 0 -4.003 -26.507 3.367 -GJ2 N1 N NT1 0 -14.043 -27.995 2.983 -GJ2 N2 N NT1 0 -4.664 -28.813 4.710 -GJ2 C3 C CH2 0 -15.362 -28.081 2.339 -GJ2 F1 F F 0 -14.967 -31.208 0.374 -GJ2 C1 C CT 0 -14.784 -29.930 0.697 -GJ2 F2 F F 0 -13.482 -29.791 0.936 -GJ2 F3 F F 0 -15.035 -29.229 -0.406 -GJ2 C2 C CH2 0 -15.640 -29.498 1.869 -GJ2 S1 S S3 0 -13.495 -26.564 3.488 -GJ2 O1 O O 0 -13.522 -25.688 2.357 -GJ2 O2 O O 0 -14.251 -26.220 4.653 -GJ2 S2 S S3 0 -4.394 -28.221 3.222 -GJ2 O3 O O 0 -5.627 -28.336 2.504 -GJ2 O4 O O 0 -3.236 -28.894 2.718 -GJ2 C15 C CR16 0 -4.697 -24.217 3.412 -GJ2 C16 C CR16 0 -3.388 -23.820 3.598 -GJ2 C17 C CR16 0 -2.388 -24.765 3.669 -GJ2 C18 C CR16 0 -2.686 -26.115 3.555 -GJ2 H1 H H 0 -5.908 -25.826 3.171 -GJ2 H2 H H 0 -11.010 -26.365 2.155 -GJ2 H3 H H 0 -8.801 -26.661 2.787 -GJ2 H4 H H 0 -9.995 -27.570 6.536 -GJ2 H5 H H 0 -12.204 -27.273 5.903 -GJ2 H6 H H 0 -5.312 -28.555 6.602 -GJ2 H7 H H 0 -4.752 -27.221 5.956 -GJ2 H8 H H 0 -13.893 -28.623 3.554 -GJ2 H9 H H 0 -3.992 -29.304 5.014 -GJ2 H10 H H 0 -15.398 -27.472 1.572 -GJ2 H11 H H 0 -16.057 -27.812 2.975 -GJ2 H12 H H 0 -16.585 -29.565 1.616 -GJ2 H13 H H 0 -15.490 -30.114 2.618 -GJ2 H14 H H 0 -5.379 -23.572 3.364 -GJ2 H15 H H 0 -3.179 -22.903 3.677 -GJ2 H16 H H 0 -1.497 -24.495 3.796 -GJ2 H17 H H 0 -2.000 -26.755 3.605 +GJ2 C4 C1 C CR6 0 -3.266 -1.222 -1.548 +GJ2 C14 C2 C CR16 0 6.693 1.596 0.040 +GJ2 C5 C3 C CR16 0 -2.480 -2.089 -0.802 +GJ2 C6 C4 C CR16 0 -1.123 -1.852 -0.687 +GJ2 C11 C5 C CSP 0 2.047 -0.289 -1.079 +GJ2 C7 C6 C CR6 0 -0.536 -0.756 -1.303 +GJ2 C8 C7 C CR16 0 -1.336 0.104 -2.042 +GJ2 C9 C8 C CR16 0 -2.694 -0.119 -2.167 +GJ2 C10 C9 C CSP 0 0.884 -0.511 -1.178 +GJ2 C12 C10 C CH2 0 3.478 0.010 -0.961 +GJ2 C13 C11 C CR6 0 6.280 0.440 0.690 +GJ2 N1 N1 N N31 0 -5.695 -1.068 -0.300 +GJ2 N2 N2 N N31 0 4.251 -1.079 -0.341 +GJ2 C3 C12 C CH2 0 -5.564 0.323 0.166 +GJ2 F1 F1 F F 0 -8.237 1.654 0.192 +GJ2 C1 C13 C CT 0 -7.931 0.710 1.071 +GJ2 F2 F2 F F 0 -8.634 0.989 2.158 +GJ2 F3 F3 F F 0 -8.441 -0.416 0.592 +GJ2 C2 C14 C CH2 0 -6.467 0.617 1.357 +GJ2 S1 S1 S S3 0 -5.013 -1.530 -1.689 +GJ2 O1 O1 O O 0 -5.195 -2.950 -1.777 +GJ2 O2 O2 O O 0 -5.545 -0.694 -2.728 +GJ2 S2 S2 S S3 0 5.860 -1.016 -0.242 +GJ2 O3 O3 O O 0 6.364 -0.864 -1.578 +GJ2 O4 O4 O O 0 6.265 -2.156 0.528 +GJ2 C15 C15 C CR16 0 7.012 2.716 0.788 +GJ2 C16 C16 C CR16 0 6.918 2.690 2.159 +GJ2 C17 C17 C CR16 0 6.507 1.547 2.799 +GJ2 C18 C18 C CR16 0 6.182 0.414 2.075 +GJ2 H1 H1 H H 0 6.758 1.619 -0.894 +GJ2 H2 H2 H H 0 -2.867 -2.832 -0.383 +GJ2 H3 H3 H H 0 -0.592 -2.446 -0.182 +GJ2 H4 H4 H H 0 -0.950 0.853 -2.465 +GJ2 H5 H5 H H 0 -3.221 0.470 -2.668 +GJ2 H6 H6 H H 0 3.594 0.827 -0.428 +GJ2 H7 H7 H H 0 3.843 0.192 -1.854 +GJ2 H8 H8 H H 0 -5.627 -1.667 0.313 +GJ2 H9 H9 H H 0 3.876 -1.353 0.382 +GJ2 H10 H10 H H 0 -5.788 0.934 -0.566 +GJ2 H11 H11 H H 0 -4.634 0.492 0.422 +GJ2 H12 H12 H H 0 -6.329 -0.083 2.030 +GJ2 H13 H13 H H 0 -6.179 1.464 1.762 +GJ2 H14 H14 H H 0 7.294 3.500 0.353 +GJ2 H15 H15 H H 0 7.137 3.459 2.661 +GJ2 H16 H16 H H 0 6.444 1.533 3.737 +GJ2 H17 H17 H H 0 5.902 -0.365 2.515 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GJ2 C4 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +GJ2 C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +GJ2 C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>} +GJ2 C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +GJ2 C11 C(CC[6a])(CHHN) +GJ2 C7 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +GJ2 C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +GJ2 C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>} +GJ2 C10 C(C[6a]C[6a]2)(CC) +GJ2 C12 C(NHS)(CC)(H)2 +GJ2 C13 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +GJ2 N1 N(SC[6a]OO)(CCHH)(H) +GJ2 N2 N(SC[6a]OO)(CCHH)(H) +GJ2 C3 C(CCHH)(NHS)(H)2 +GJ2 F1 F(CCFF) +GJ2 C1 C(CCHH)(F)3 +GJ2 F2 F(CCFF) +GJ2 F3 F(CCFF) +GJ2 C2 C(CHHN)(CF3)(H)2 +GJ2 S1 S(C[6a]C[6a]2)(NCH)(O)2 +GJ2 O1 O(SC[6a]NO) +GJ2 O2 O(SC[6a]NO) +GJ2 S2 S(C[6a]C[6a]2)(NCH)(O)2 +GJ2 O3 O(SC[6a]NO) +GJ2 O4 O(SC[6a]NO) +GJ2 C15 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|S<4>} +GJ2 C16 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +GJ2 C17 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|S<4>} +GJ2 C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +GJ2 H1 H(C[6a]C[6a]2) +GJ2 H2 H(C[6a]C[6a]2) +GJ2 H3 H(C[6a]C[6a]2) +GJ2 H4 H(C[6a]C[6a]2) +GJ2 H5 H(C[6a]C[6a]2) +GJ2 H6 H(CCHN) +GJ2 H7 H(CCHN) +GJ2 H8 H(NCS) +GJ2 H9 H(NCS) +GJ2 H10 H(CCHN) +GJ2 H11 H(CCHN) +GJ2 H12 H(CCCH) +GJ2 H13 H(CCCH) +GJ2 H14 H(C[6a]C[6a]2) +GJ2 H15 H(C[6a]C[6a]2) +GJ2 H16 H(C[6a]C[6a]2) +GJ2 H17 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -GJ2 C1 F2 SINGLE n 1.331 0.0122 1.331 0.0122 -GJ2 S1 O1 DOUBLE n 1.431 0.0100 1.431 0.0100 -GJ2 F1 C1 SINGLE n 1.331 0.0122 1.331 0.0122 -GJ2 C1 F3 SINGLE n 1.331 0.0122 1.331 0.0122 -GJ2 C1 C2 SINGLE n 1.511 0.0200 1.511 0.0200 -GJ2 C5 C6 SINGLE y 1.380 0.0100 1.380 0.0100 -GJ2 C4 C5 DOUBLE y 1.378 0.0100 1.378 0.0100 -GJ2 N1 S1 SINGLE n 1.613 0.0107 1.613 0.0107 -GJ2 S1 O2 DOUBLE n 1.431 0.0100 1.431 0.0100 -GJ2 C4 S1 SINGLE n 1.762 0.0100 1.762 0.0100 -GJ2 S2 O3 DOUBLE n 1.431 0.0100 1.431 0.0100 -GJ2 C6 C7 DOUBLE y 1.394 0.0102 1.394 0.0102 -GJ2 N1 C3 SINGLE n 1.470 0.0100 1.470 0.0100 -GJ2 C3 C2 SINGLE n 1.512 0.0200 1.512 0.0200 -GJ2 C4 C9 SINGLE y 1.378 0.0100 1.378 0.0100 -GJ2 S2 O4 DOUBLE n 1.431 0.0100 1.431 0.0100 -GJ2 C14 C15 DOUBLE y 1.383 0.0100 1.383 0.0100 -GJ2 C14 C13 SINGLE y 1.382 0.0100 1.382 0.0100 -GJ2 C13 S2 SINGLE n 1.762 0.0100 1.762 0.0100 -GJ2 N2 S2 SINGLE n 1.618 0.0151 1.618 0.0151 -GJ2 C7 C10 SINGLE n 1.440 0.0134 1.440 0.0134 -GJ2 C7 C8 SINGLE y 1.394 0.0102 1.394 0.0102 -GJ2 C15 C16 SINGLE y 1.376 0.0124 1.376 0.0124 -GJ2 C13 C18 DOUBLE y 1.382 0.0100 1.382 0.0100 -GJ2 C8 C9 DOUBLE y 1.380 0.0100 1.380 0.0100 -GJ2 C11 C10 TRIPLE n 1.192 0.0100 1.192 0.0100 -GJ2 C11 C12 SINGLE n 1.464 0.0133 1.464 0.0133 -GJ2 C12 N2 SINGLE n 1.469 0.0136 1.469 0.0136 -GJ2 C16 C17 DOUBLE y 1.374 0.0123 1.374 0.0123 -GJ2 C17 C18 SINGLE y 1.383 0.0100 1.383 0.0100 -GJ2 C14 H1 SINGLE n 1.082 0.0130 0.940 0.0163 -GJ2 C5 H2 SINGLE n 1.082 0.0130 0.945 0.0130 -GJ2 C6 H3 SINGLE n 1.082 0.0130 0.940 0.0144 -GJ2 C8 H4 SINGLE n 1.082 0.0130 0.940 0.0144 -GJ2 C9 H5 SINGLE n 1.082 0.0130 0.945 0.0130 -GJ2 C12 H6 SINGLE n 1.089 0.0100 0.981 0.0131 -GJ2 C12 H7 SINGLE n 1.089 0.0100 0.981 0.0131 -GJ2 N1 H8 SINGLE n 1.036 0.0160 0.862 0.0200 -GJ2 N2 H9 SINGLE n 1.036 0.0160 0.882 0.0200 -GJ2 C3 H10 SINGLE n 1.089 0.0100 0.980 0.0143 -GJ2 C3 H11 SINGLE n 1.089 0.0100 0.980 0.0143 -GJ2 C2 H12 SINGLE n 1.089 0.0100 0.981 0.0160 -GJ2 C2 H13 SINGLE n 1.089 0.0100 0.981 0.0160 -GJ2 C15 H14 SINGLE n 1.082 0.0130 0.940 0.0176 -GJ2 C16 H15 SINGLE n 1.082 0.0130 0.944 0.0161 -GJ2 C17 H16 SINGLE n 1.082 0.0130 0.940 0.0176 -GJ2 C18 H17 SINGLE n 1.082 0.0130 0.940 0.0163 +GJ2 C1 F2 SINGLE n 1.325 0.0144 1.325 0.0144 +GJ2 S1 O1 DOUBLE n 1.435 0.0100 1.435 0.0100 +GJ2 F1 C1 SINGLE n 1.325 0.0144 1.325 0.0144 +GJ2 C1 F3 SINGLE n 1.325 0.0144 1.325 0.0144 +GJ2 C1 C2 SINGLE n 1.493 0.0100 1.493 0.0100 +GJ2 C5 C6 SINGLE y 1.382 0.0100 1.382 0.0100 +GJ2 C4 C5 DOUBLE y 1.387 0.0100 1.387 0.0100 +GJ2 N1 S1 SINGLE n 1.613 0.0103 1.613 0.0103 +GJ2 S1 O2 DOUBLE n 1.435 0.0100 1.435 0.0100 +GJ2 C4 S1 SINGLE n 1.775 0.0100 1.775 0.0100 +GJ2 S2 O3 DOUBLE n 1.435 0.0100 1.435 0.0100 +GJ2 C6 C7 DOUBLE y 1.388 0.0108 1.388 0.0108 +GJ2 N1 C3 SINGLE n 1.470 0.0100 1.470 0.0100 +GJ2 C3 C2 SINGLE n 1.511 0.0200 1.511 0.0200 +GJ2 C4 C9 SINGLE y 1.387 0.0100 1.387 0.0100 +GJ2 S2 O4 DOUBLE n 1.435 0.0100 1.435 0.0100 +GJ2 C14 C15 DOUBLE y 1.384 0.0100 1.384 0.0100 +GJ2 C14 C13 SINGLE y 1.387 0.0100 1.387 0.0100 +GJ2 C13 S2 SINGLE n 1.775 0.0100 1.775 0.0100 +GJ2 N2 S2 SINGLE n 1.612 0.0101 1.612 0.0101 +GJ2 C7 C10 SINGLE n 1.446 0.0100 1.446 0.0100 +GJ2 C7 C8 SINGLE y 1.388 0.0108 1.388 0.0108 +GJ2 C15 C16 SINGLE y 1.376 0.0151 1.376 0.0151 +GJ2 C13 C18 DOUBLE y 1.387 0.0100 1.387 0.0100 +GJ2 C8 C9 DOUBLE y 1.382 0.0100 1.382 0.0100 +GJ2 C11 C10 TRIPLE n 1.188 0.0100 1.188 0.0100 +GJ2 C11 C12 SINGLE n 1.467 0.0100 1.467 0.0100 +GJ2 C12 N2 SINGLE n 1.469 0.0153 1.469 0.0153 +GJ2 C16 C17 DOUBLE y 1.374 0.0137 1.374 0.0137 +GJ2 C17 C18 SINGLE y 1.384 0.0100 1.384 0.0100 +GJ2 C14 H1 SINGLE n 1.085 0.0150 0.937 0.0168 +GJ2 C5 H2 SINGLE n 1.085 0.0150 0.937 0.0168 +GJ2 C6 H3 SINGLE n 1.085 0.0150 0.943 0.0163 +GJ2 C8 H4 SINGLE n 1.085 0.0150 0.943 0.0163 +GJ2 C9 H5 SINGLE n 1.085 0.0150 0.937 0.0168 +GJ2 C12 H6 SINGLE n 1.092 0.0100 0.982 0.0153 +GJ2 C12 H7 SINGLE n 1.092 0.0100 0.982 0.0153 +GJ2 N1 H8 SINGLE n 1.018 0.0520 0.857 0.0200 +GJ2 N2 H9 SINGLE n 1.018 0.0520 0.858 0.0200 +GJ2 C3 H10 SINGLE n 1.092 0.0100 0.979 0.0178 +GJ2 C3 H11 SINGLE n 1.092 0.0100 0.979 0.0178 +GJ2 C2 H12 SINGLE n 1.092 0.0100 0.981 0.0155 +GJ2 C2 H13 SINGLE n 1.092 0.0100 0.981 0.0155 +GJ2 C15 H14 SINGLE n 1.085 0.0150 0.940 0.0185 +GJ2 C16 H15 SINGLE n 1.085 0.0150 0.944 0.0170 +GJ2 C17 H16 SINGLE n 1.085 0.0150 0.940 0.0185 +GJ2 C18 H17 SINGLE n 1.085 0.0150 0.937 0.0168 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -131,86 +183,87 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -GJ2 C5 C4 S1 119.716 1.50 -GJ2 C5 C4 C9 120.569 1.50 -GJ2 S1 C4 C9 119.716 1.50 -GJ2 C15 C14 C13 119.119 1.50 -GJ2 C15 C14 H1 120.431 1.50 -GJ2 C13 C14 H1 120.450 1.50 -GJ2 C6 C5 C4 119.635 1.50 -GJ2 C6 C5 H2 120.230 1.50 -GJ2 C4 C5 H2 120.135 1.50 -GJ2 C5 C6 C7 120.731 1.50 -GJ2 C5 C6 H3 119.442 1.50 -GJ2 C7 C6 H3 119.827 1.50 -GJ2 C10 C11 C12 180.000 3.00 -GJ2 C6 C7 C10 120.650 1.50 -GJ2 C6 C7 C8 118.699 1.50 -GJ2 C10 C7 C8 120.650 1.50 -GJ2 C7 C8 C9 120.731 1.50 -GJ2 C7 C8 H4 119.827 1.50 -GJ2 C9 C8 H4 119.442 1.50 -GJ2 C4 C9 C8 119.635 1.50 -GJ2 C4 C9 H5 120.135 1.50 -GJ2 C8 C9 H5 120.230 1.50 -GJ2 C7 C10 C11 177.148 2.11 -GJ2 C11 C12 N2 111.850 1.90 -GJ2 C11 C12 H6 109.370 1.50 -GJ2 C11 C12 H7 109.370 1.50 -GJ2 N2 C12 H6 109.140 1.50 -GJ2 N2 C12 H7 109.140 1.50 -GJ2 H6 C12 H7 107.890 1.50 -GJ2 C14 C13 S2 119.703 1.50 -GJ2 C14 C13 C18 120.594 1.50 -GJ2 S2 C13 C18 119.703 1.50 -GJ2 S1 N1 C3 119.552 1.50 -GJ2 S1 N1 H8 112.671 3.00 -GJ2 C3 N1 H8 113.514 3.00 -GJ2 S2 N2 C12 118.416 2.52 -GJ2 S2 N2 H9 112.671 3.00 -GJ2 C12 N2 H9 111.861 3.00 -GJ2 N1 C3 C2 110.147 1.50 -GJ2 N1 C3 H10 109.574 1.50 -GJ2 N1 C3 H11 109.574 1.50 -GJ2 C2 C3 H10 109.099 1.50 -GJ2 C2 C3 H11 109.099 1.50 -GJ2 H10 C3 H11 108.069 1.50 -GJ2 F2 C1 F1 106.361 1.50 -GJ2 F2 C1 F3 106.361 1.50 -GJ2 F2 C1 C2 112.804 1.50 -GJ2 F1 C1 F3 106.361 1.50 -GJ2 F1 C1 C2 112.804 1.50 -GJ2 F3 C1 C2 112.804 1.50 -GJ2 C1 C2 C3 112.855 2.08 -GJ2 C1 C2 H12 109.125 1.50 -GJ2 C1 C2 H13 109.125 1.50 -GJ2 C3 C2 H12 108.805 1.50 -GJ2 C3 C2 H13 108.805 1.50 -GJ2 H12 C2 H13 107.715 1.50 -GJ2 O1 S1 N1 106.978 1.50 -GJ2 O1 S1 O2 119.599 1.50 -GJ2 O1 S1 C4 107.960 1.50 -GJ2 N1 S1 O2 106.978 1.50 -GJ2 N1 S1 C4 107.578 1.50 -GJ2 O2 S1 C4 107.960 1.50 -GJ2 O3 S2 O4 119.599 1.50 -GJ2 O3 S2 C13 107.960 1.50 -GJ2 O3 S2 N2 106.978 1.50 -GJ2 O4 S2 C13 107.960 1.50 -GJ2 O4 S2 N2 106.978 1.50 -GJ2 C13 S2 N2 107.578 1.50 -GJ2 C14 C15 C16 120.529 1.50 -GJ2 C14 C15 H14 119.635 1.50 -GJ2 C16 C15 H14 119.836 1.50 -GJ2 C15 C16 C17 120.111 1.50 -GJ2 C15 C16 H15 119.945 1.50 -GJ2 C17 C16 H15 119.945 1.50 -GJ2 C16 C17 C18 120.529 1.50 -GJ2 C16 C17 H16 119.836 1.50 -GJ2 C18 C17 H16 119.635 1.50 -GJ2 C13 C18 C17 119.119 1.50 -GJ2 C13 C18 H17 120.450 1.50 -GJ2 C17 C18 H17 120.431 1.50 +GJ2 C5 C4 S1 119.708 1.50 +GJ2 C5 C4 C9 120.584 1.50 +GJ2 S1 C4 C9 119.708 1.50 +GJ2 C15 C14 C13 119.143 1.50 +GJ2 C15 C14 H1 120.428 1.50 +GJ2 C13 C14 H1 120.428 1.50 +GJ2 C6 C5 C4 119.506 1.50 +GJ2 C6 C5 H2 120.306 1.50 +GJ2 C4 C5 H2 120.188 1.50 +GJ2 C5 C6 C7 120.845 1.50 +GJ2 C5 C6 H3 119.384 1.50 +GJ2 C7 C6 H3 119.771 1.50 +GJ2 C10 C11 C12 180.000 3.00 +GJ2 C6 C7 C10 120.643 1.50 +GJ2 C6 C7 C8 118.715 1.50 +GJ2 C10 C7 C8 120.643 1.50 +GJ2 C7 C8 C9 120.845 1.50 +GJ2 C7 C8 H4 119.771 1.50 +GJ2 C9 C8 H4 119.384 1.50 +GJ2 C4 C9 C8 119.506 1.50 +GJ2 C4 C9 H5 120.188 1.50 +GJ2 C8 C9 H5 120.306 1.50 +GJ2 C7 C10 C11 180.000 3.00 +GJ2 C11 C12 N2 112.422 3.00 +GJ2 C11 C12 H6 109.212 1.50 +GJ2 C11 C12 H7 109.212 1.50 +GJ2 N2 C12 H6 109.059 1.56 +GJ2 N2 C12 H7 109.059 1.56 +GJ2 H6 C12 H7 107.516 3.00 +GJ2 C14 C13 S2 119.678 1.50 +GJ2 C14 C13 C18 120.644 1.50 +GJ2 S2 C13 C18 119.678 1.50 +GJ2 S1 N1 C3 119.045 2.19 +GJ2 S1 N1 H8 114.009 3.00 +GJ2 C3 N1 H8 114.491 3.00 +GJ2 S2 N2 C12 119.041 3.00 +GJ2 S2 N2 H9 114.009 3.00 +GJ2 C12 N2 H9 111.478 3.00 +GJ2 N1 C3 C2 110.672 2.04 +GJ2 N1 C3 H10 109.538 1.50 +GJ2 N1 C3 H11 109.538 1.50 +GJ2 C2 C3 H10 109.155 1.50 +GJ2 C2 C3 H11 109.155 1.50 +GJ2 H10 C3 H11 107.980 1.50 +GJ2 F2 C1 F1 105.990 1.50 +GJ2 F2 C1 F3 105.990 1.50 +GJ2 F2 C1 C2 112.808 2.15 +GJ2 F1 C1 F3 105.990 1.50 +GJ2 F1 C1 C2 112.808 2.15 +GJ2 F3 C1 C2 112.808 2.15 +GJ2 C1 C2 C3 113.014 3.00 +GJ2 C1 C2 H12 108.618 1.50 +GJ2 C1 C2 H13 108.618 1.50 +GJ2 C3 C2 H12 108.801 1.50 +GJ2 C3 C2 H13 108.801 1.50 +GJ2 H12 C2 H13 107.693 2.03 +GJ2 O1 S1 N1 107.029 1.74 +GJ2 O1 S1 O2 119.639 1.50 +GJ2 O1 S1 C4 107.904 1.50 +GJ2 N1 S1 O2 107.029 1.74 +GJ2 N1 S1 C4 107.483 1.65 +GJ2 O2 S1 C4 107.904 1.50 +GJ2 O3 S2 O4 119.639 1.50 +GJ2 O3 S2 C13 107.904 1.50 +GJ2 O3 S2 N2 107.029 1.74 +GJ2 O4 S2 C13 107.904 1.50 +GJ2 O4 S2 N2 107.029 1.74 +GJ2 C13 S2 N2 107.483 1.65 +GJ2 C14 C15 C16 120.495 1.50 +GJ2 C14 C15 H14 119.651 1.50 +GJ2 C16 C15 H14 119.854 1.50 +GJ2 C15 C16 C17 120.080 1.50 +GJ2 C15 C16 H15 119.960 1.50 +GJ2 C17 C16 H15 119.960 1.50 +GJ2 C16 C17 C18 120.495 1.50 +GJ2 C16 C17 H16 119.854 1.50 +GJ2 C18 C17 H16 119.651 1.50 +GJ2 C13 C18 C17 119.143 1.50 +GJ2 C13 C18 H17 120.428 1.50 +GJ2 C17 C18 H17 120.428 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -221,29 +274,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -GJ2 sp2_sp3_1 C5 C4 S1 O1 150.000 10.0 6 -GJ2 const_23 S1 C4 C5 C6 180.000 10.0 2 -GJ2 const_43 S1 C4 C9 C8 180.000 10.0 2 -GJ2 sp2_sp3_7 C14 C13 S2 O3 150.000 10.0 6 -GJ2 const_19 S2 C13 C18 C17 180.000 10.0 2 -GJ2 sp3_sp3_16 C2 C3 N1 S1 180.000 10.0 3 -GJ2 sp3_sp3_14 C3 N1 S1 O1 180.000 10.0 3 -GJ2 sp3_sp3_35 C12 N2 S2 O3 180.000 10.0 3 -GJ2 sp3_sp3_22 C1 C2 C3 N1 180.000 10.0 3 -GJ2 sp3_sp3_1 F2 C1 C2 C3 180.000 10.0 3 -GJ2 const_47 S2 C13 C14 C15 180.000 10.0 2 -GJ2 const_sp2_sp2_1 C13 C14 C15 C16 0.000 5.0 2 -GJ2 const_sp2_sp2_5 C14 C15 C16 C17 0.000 5.0 2 -GJ2 const_sp2_sp2_9 C15 C16 C17 C18 0.000 5.0 2 -GJ2 const_13 C16 C17 C18 C13 0.000 10.0 2 -GJ2 const_25 C4 C5 C6 C7 0.000 10.0 2 -GJ2 const_30 C5 C6 C7 C10 180.000 10.0 2 -GJ2 other_tor_3 C7 C10 C11 C12 180.000 10.0 1 -GJ2 sp3_sp3_37 C10 C11 C12 N2 180.000 10.0 3 -GJ2 const_35 C10 C7 C8 C9 180.000 10.0 2 -GJ2 other_tor_1 C11 C10 C7 C6 90.000 10.0 1 -GJ2 const_37 C7 C8 C9 C4 0.000 10.0 2 -GJ2 sp3_sp3_40 C11 C12 N2 S2 180.000 10.0 3 +GJ2 sp2_sp3_1 C5 C4 S1 O1 150.000 20.0 6 +GJ2 const_0 S1 C4 C5 C6 180.000 0.0 1 +GJ2 const_1 S1 C4 C9 C8 180.000 0.0 1 +GJ2 sp2_sp3_2 C14 C13 S2 O3 150.000 20.0 6 +GJ2 const_2 S2 C13 C18 C17 180.000 0.0 1 +GJ2 sp3_sp3_1 C2 C3 N1 S1 180.000 10.0 3 +GJ2 sp3_sp3_2 C3 N1 S1 O1 180.000 10.0 3 +GJ2 sp3_sp3_3 C12 N2 S2 O3 180.000 10.0 3 +GJ2 sp3_sp3_4 C1 C2 C3 N1 180.000 10.0 3 +GJ2 sp3_sp3_5 F2 C1 C2 C3 180.000 10.0 3 +GJ2 const_3 S2 C13 C14 C15 180.000 0.0 1 +GJ2 const_4 C13 C14 C15 C16 0.000 0.0 1 +GJ2 const_5 C14 C15 C16 C17 0.000 0.0 1 +GJ2 const_6 C15 C16 C17 C18 0.000 0.0 1 +GJ2 const_7 C16 C17 C18 C13 0.000 0.0 1 +GJ2 const_8 C4 C5 C6 C7 0.000 0.0 1 +GJ2 const_9 C5 C6 C7 C10 180.000 0.0 1 +GJ2 const_10 C10 C7 C8 C9 180.000 0.0 1 +GJ2 const_11 C7 C8 C9 C4 0.000 0.0 1 +GJ2 sp3_sp3_6 C11 C12 N2 S2 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -252,58 +303,79 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -GJ2 chir_1 C1 F2 F1 F3 both -GJ2 chir_2 S1 O1 O2 N1 both -GJ2 chir_3 S2 O3 O4 N2 both -GJ2 chir_4 N1 S1 C3 H8 both -GJ2 chir_5 N2 S2 C12 H9 both +GJ2 chir_1 C1 F2 F1 F3 both +GJ2 chir_2 S1 O1 O2 N1 both +GJ2 chir_3 S2 O3 O4 N2 both +GJ2 chir_4 N1 S1 C3 H8 both +GJ2 chir_5 N2 S2 C12 H9 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -GJ2 plan-1 C10 0.020 -GJ2 plan-1 C4 0.020 -GJ2 plan-1 C5 0.020 -GJ2 plan-1 C6 0.020 -GJ2 plan-1 C7 0.020 -GJ2 plan-1 C8 0.020 -GJ2 plan-1 C9 0.020 -GJ2 plan-1 H2 0.020 -GJ2 plan-1 H3 0.020 -GJ2 plan-1 H4 0.020 -GJ2 plan-1 H5 0.020 -GJ2 plan-1 S1 0.020 -GJ2 plan-2 C13 0.020 -GJ2 plan-2 C14 0.020 -GJ2 plan-2 C15 0.020 -GJ2 plan-2 C16 0.020 -GJ2 plan-2 C17 0.020 -GJ2 plan-2 C18 0.020 -GJ2 plan-2 H1 0.020 -GJ2 plan-2 H14 0.020 -GJ2 plan-2 H15 0.020 -GJ2 plan-2 H16 0.020 -GJ2 plan-2 H17 0.020 -GJ2 plan-2 S2 0.020 +GJ2 plan-1 C10 0.020 +GJ2 plan-1 C4 0.020 +GJ2 plan-1 C5 0.020 +GJ2 plan-1 C6 0.020 +GJ2 plan-1 C7 0.020 +GJ2 plan-1 C8 0.020 +GJ2 plan-1 C9 0.020 +GJ2 plan-1 H2 0.020 +GJ2 plan-1 H3 0.020 +GJ2 plan-1 H4 0.020 +GJ2 plan-1 H5 0.020 +GJ2 plan-1 S1 0.020 +GJ2 plan-2 C13 0.020 +GJ2 plan-2 C14 0.020 +GJ2 plan-2 C15 0.020 +GJ2 plan-2 C16 0.020 +GJ2 plan-2 C17 0.020 +GJ2 plan-2 C18 0.020 +GJ2 plan-2 H1 0.020 +GJ2 plan-2 H14 0.020 +GJ2 plan-2 H15 0.020 +GJ2 plan-2 H16 0.020 +GJ2 plan-2 H17 0.020 +GJ2 plan-2 S2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +GJ2 ring-1 C4 YES +GJ2 ring-1 C5 YES +GJ2 ring-1 C6 YES +GJ2 ring-1 C7 YES +GJ2 ring-1 C8 YES +GJ2 ring-1 C9 YES +GJ2 ring-2 C14 YES +GJ2 ring-2 C13 YES +GJ2 ring-2 C15 YES +GJ2 ring-2 C16 YES +GJ2 ring-2 C17 YES +GJ2 ring-2 C18 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -GJ2 InChI InChI 1.03 InChI=1S/C18H17F3N2O4S2/c19-18(20,21)12-14-23-29(26,27)17-10-8-15(9-11-17)5-4-13-22-28(24,25)16-6-2-1-3-7-16/h1-3,6-11,22-23H,12-14H2 -GJ2 InChIKey InChI 1.03 YOHZJJJIFGXOPP-UHFFFAOYSA-N -GJ2 SMILES_CANONICAL CACTVS 3.385 FC(F)(F)CCN[S](=O)(=O)c1ccc(cc1)C#CCN[S](=O)(=O)c2ccccc2 -GJ2 SMILES CACTVS 3.385 FC(F)(F)CCN[S](=O)(=O)c1ccc(cc1)C#CCN[S](=O)(=O)c2ccccc2 -GJ2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1ccc(cc1)S(=O)(=O)NCC#Cc2ccc(cc2)S(=O)(=O)NCCC(F)(F)F -GJ2 SMILES "OpenEye OEToolkits" 2.0.6 c1ccc(cc1)S(=O)(=O)NCC#Cc2ccc(cc2)S(=O)(=O)NCCC(F)(F)F +GJ2 InChI InChI 1.03 "InChI=1S/C18H17F3N2O4S2/c19-18(20,21)12-14-23-29(26,27)17-10-8-15(9-11-17)5-4-13-22-28(24,25)16-6-2-1-3-7-16/h1-3,6-11,22-23H,12-14H2" +GJ2 InChIKey InChI 1.03 YOHZJJJIFGXOPP-UHFFFAOYSA-N +GJ2 SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)CCN[S](=O)(=O)c1ccc(cc1)C#CCN[S](=O)(=O)c2ccccc2" +GJ2 SMILES CACTVS 3.385 "FC(F)(F)CCN[S](=O)(=O)c1ccc(cc1)C#CCN[S](=O)(=O)c2ccccc2" +GJ2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)S(=O)(=O)NCC#Cc2ccc(cc2)S(=O)(=O)NCCC(F)(F)F" +GJ2 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)S(=O)(=O)NCC#Cc2ccc(cc2)S(=O)(=O)NCCC(F)(F)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -GJ2 acedrg 243 "dictionary generator" -GJ2 acedrg_database 11 "data source" -GJ2 rdkit 2017.03.2 "Chemoinformatics tool" -GJ2 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GJ2 acedrg 326 "dictionary generator" +GJ2 acedrg_database 12 "data source" +GJ2 rdkit 2023.03.3 "Chemoinformatics tool" +GJ2 servalcat 0.4.120 'optimization tool' diff --git a/g/GK3.cif b/g/GK3.cif index cec01698d..832500d89 100644 --- a/g/GK3.cif +++ b/g/GK3.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,128 +7,183 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -GK3 GK3 "N-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)-4-biphenylcarboxamide" NON-POLYMER 48 30 . -# +GK3 GK3 "N-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)-4-biphenylcarboxamide" NON-POLYMER 48 30 . + data_comp_GK3 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -GK3 N5 N NSP 0 48.256 37.985 26.854 -GK3 C5 C CSP 0 48.410 36.876 27.124 -GK3 C18 C CR6 0 48.584 35.498 27.506 -GK3 C2 C CR16 0 49.766 34.836 27.190 -GK3 C29 C CR16 0 49.919 33.514 27.565 -GK3 C19 C CR16 0 48.909 32.847 28.250 -GK3 C22 C CR16 0 47.558 34.844 28.191 -GK3 C15 C CR6 0 47.718 33.510 28.568 -GK3 N3 N NH1 0 46.718 32.795 29.271 -GK3 C3 C C 0 45.872 33.285 30.217 -GK3 O1 O O 0 46.146 34.284 30.878 -GK3 C25 C CR6 0 44.578 32.557 30.446 -GK3 C9 C CR16 0 44.012 31.665 29.532 -GK3 C10 C CR16 0 43.894 32.795 31.638 -GK3 C16 C CR16 0 42.694 32.160 31.908 -GK3 C13 C CR6 0 42.120 31.269 31.001 -GK3 C27 C CR16 0 42.812 31.027 29.813 -GK3 C28 C CR6 0 40.831 30.589 31.326 -GK3 C14 C CR16 0 40.778 29.839 32.504 -GK3 C17 C CR6 0 39.611 29.181 32.887 -GK3 C12 C CR5 0 39.580 28.399 34.122 -GK3 O2 O O2 0 38.442 27.719 34.469 -GK3 C7 C CR5 0 38.788 27.130 35.651 -GK3 C21 C CH3 0 37.786 26.294 36.336 -GK3 N4 N NRD5 0 39.993 27.406 36.005 -GK3 N7 N NRD5 0 40.516 28.247 34.996 -GK3 C20 C CR16 0 38.479 29.285 32.080 -GK3 C26 C CR16 0 38.519 30.028 30.920 -GK3 C23 C CR6 0 39.678 30.698 30.517 -GK3 C1 C CH3 0 39.635 31.488 29.232 -GK3 H2 H H 0 50.455 35.279 26.727 -GK3 H29 H H 0 50.713 33.061 27.356 -GK3 H19 H H 0 49.026 31.945 28.501 -GK3 H22 H H 0 46.762 35.303 28.402 -GK3 HN3 H H 0 46.680 31.937 29.101 -GK3 H9 H H 0 44.447 31.485 28.719 -GK3 H10 H H 0 44.247 33.392 32.273 -GK3 H16 H H 0 42.252 32.335 32.723 -GK3 H27 H H 0 42.448 30.428 29.181 -GK3 H14 H H 0 41.542 29.775 33.042 -GK3 H21 H H 0 38.157 25.950 37.158 -GK3 H21A H H 0 37.535 25.556 35.767 -GK3 H21B H H 0 37.004 26.822 36.536 -GK3 H20 H H 0 37.679 28.847 32.324 -GK3 H26 H H 0 37.744 30.086 30.385 -GK3 H1 H H 0 40.221 32.258 29.295 -GK3 H1A H H 0 38.728 31.792 29.067 -GK3 H1B H H 0 39.922 30.924 28.495 +GK3 N5 N5 N NSP 0 49.140 38.116 27.732 +GK3 C5 C5 C CSP 0 49.024 36.979 27.740 +GK3 C18 C18 C CR6 0 48.878 35.545 27.750 +GK3 C2 C2 C CR16 0 49.741 34.758 27.002 +GK3 C29 C29 C CR16 0 49.584 33.387 27.025 +GK3 C19 C19 C CR16 0 48.582 32.800 27.781 +GK3 C22 C22 C CR16 0 47.869 34.972 28.520 +GK3 C15 C15 C CR6 0 47.705 33.587 28.534 +GK3 N3 N3 N NH1 0 46.699 32.910 29.297 +GK3 C3 C3 C C 0 45.856 33.344 30.280 +GK3 O1 O1 O O 0 46.075 34.367 30.924 +GK3 C25 C25 C CR6 0 44.559 32.598 30.473 +GK3 C9 C9 C CR16 0 44.020 31.696 29.558 +GK3 C10 C10 C CR16 0 43.861 32.794 31.662 +GK3 C16 C16 C CR16 0 42.667 32.144 31.908 +GK3 C13 C13 C CR6 0 42.130 31.221 31.007 +GK3 C27 C27 C CR16 0 42.817 31.060 29.801 +GK3 C28 C28 C CR6 0 40.812 30.554 31.285 +GK3 C14 C14 C CR16 0 40.740 29.814 32.482 +GK3 C17 C17 C CR6 0 39.597 29.107 32.841 +GK3 C12 C12 C CR5 0 39.535 28.393 34.117 +GK3 O2 O2 O O 0 38.397 27.717 34.462 +GK3 C7 C7 C CR5 0 38.705 27.195 35.684 +GK3 C21 C21 C CH3 0 37.688 26.383 36.376 +GK3 N4 N4 N N20 0 39.892 27.504 36.062 +GK3 N7 N7 N N20 0 40.442 28.296 35.031 +GK3 C20 C20 C CR16 0 38.519 29.096 31.963 +GK3 C26 C26 C CR16 0 38.588 29.774 30.761 +GK3 C23 C23 C CR6 0 39.735 30.471 30.369 +GK3 C1 C1 C CH3 0 39.692 31.215 29.049 +GK3 H2 H2 H H 0 50.425 35.150 26.485 +GK3 H29 H29 H H 0 50.165 32.842 26.520 +GK3 H19 H19 H H 0 48.491 31.863 27.784 +GK3 H22 H22 H H 0 47.288 35.521 29.015 +GK3 HN3 HN3 H H 0 46.665 32.053 29.140 +GK3 H9 H9 H H 0 44.460 31.537 28.742 +GK3 H10 H10 H H 0 44.196 33.389 32.310 +GK3 H16 H16 H H 0 42.220 32.305 32.725 +GK3 H27 H27 H H 0 42.491 30.445 29.163 +GK3 H14 H14 H H 0 41.470 29.828 33.070 +GK3 H21 H21 H H 0 38.125 25.727 36.942 +GK3 H21A H21A H H 0 37.136 25.927 35.722 +GK3 H21B H21B H H 0 37.130 26.959 36.923 +GK3 H20 H20 H H 0 37.734 28.623 32.183 +GK3 H26 H26 H H 0 37.843 29.753 30.182 +GK3 H1 H1 H H 0 40.099 32.091 29.154 +GK3 H1A H1A H H 0 38.772 31.329 28.755 +GK3 H1B H1B H H 0 40.182 30.712 28.377 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GK3 N5 N(CC[6a]) +GK3 C5 C(C[6a]C[6a]2)(N) +GK3 C18 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|H<1>,1|N<3>} +GK3 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +GK3 C29 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|N<3>} +GK3 C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +GK3 C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +GK3 C15 C[6a](C[6a]C[6a]H)2(NCH){1|C<2>,1|C<3>,1|H<1>} +GK3 N3 N(C[6a]C[6a]2)(CC[6a]O)(H) +GK3 C3 C(C[6a]C[6a]2)(NC[6a]H)(O) +GK3 O1 O(CC[6a]N) +GK3 C25 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +GK3 C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +GK3 C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +GK3 C16 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +GK3 C13 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,3|H<1>} +GK3 C27 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +GK3 C28 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){3|H<1>,4|C<3>} +GK3 C14 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]2)(H){1|C<4>,1|H<1>,1|N<2>,1|O<2>,3|C<3>} +GK3 C17 C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|H<1>,1|N<2>,3|C<3>} +GK3 C12 C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>} +GK3 O2 O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C){2|C<3>} +GK3 C7 C[5a](N[5a]N[5a])(O[5a]C[5a])(CH3){1|C<3>} +GK3 C21 C(C[5a]N[5a]O[5a])(H)3 +GK3 N4 N[5a](C[5a]O[5a]C)(N[5a]C[5a]){1|C<3>} +GK3 N7 N[5a](C[5a]C[6a]O[5a])(N[5a]C[5a]){1|C<4>,2|C<3>} +GK3 C20 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +GK3 C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){3|C<3>} +GK3 C23 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CH3){2|H<1>,3|C<3>} +GK3 C1 C(C[6a]C[6a]2)(H)3 +GK3 H2 H(C[6a]C[6a]2) +GK3 H29 H(C[6a]C[6a]2) +GK3 H19 H(C[6a]C[6a]2) +GK3 H22 H(C[6a]C[6a]2) +GK3 HN3 H(NC[6a]C) +GK3 H9 H(C[6a]C[6a]2) +GK3 H10 H(C[6a]C[6a]2) +GK3 H16 H(C[6a]C[6a]2) +GK3 H27 H(C[6a]C[6a]2) +GK3 H14 H(C[6a]C[6a]2) +GK3 H21 H(CC[5a]HH) +GK3 H21A H(CC[5a]HH) +GK3 H21B H(CC[5a]HH) +GK3 H20 H(C[6a]C[6a]2) +GK3 H26 H(C[6a]C[6a]2) +GK3 H1 H(CC[6a]HH) +GK3 H1A H(CC[6a]HH) +GK3 H1B H(CC[6a]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -GK3 N5 C5 TRIPLE n 1.149 0.0200 1.149 0.0200 -GK3 C5 C18 SINGLE n 1.440 0.0100 1.440 0.0100 -GK3 C18 C2 DOUBLE y 1.388 0.0100 1.388 0.0100 -GK3 C2 C29 SINGLE y 1.379 0.0100 1.379 0.0100 -GK3 C18 C22 SINGLE y 1.393 0.0100 1.393 0.0100 -GK3 C29 C19 DOUBLE y 1.387 0.0100 1.387 0.0100 -GK3 C22 C15 DOUBLE y 1.390 0.0100 1.390 0.0100 -GK3 C19 C15 SINGLE y 1.396 0.0100 1.396 0.0100 -GK3 C15 N3 SINGLE n 1.411 0.0105 1.411 0.0105 -GK3 N3 C3 SINGLE n 1.351 0.0126 1.351 0.0126 -GK3 C23 C1 SINGLE n 1.498 0.0200 1.498 0.0200 -GK3 C3 O1 DOUBLE n 1.226 0.0100 1.226 0.0100 -GK3 C3 C25 SINGLE n 1.494 0.0100 1.494 0.0100 -GK3 C25 C9 DOUBLE y 1.389 0.0100 1.389 0.0100 -GK3 C9 C27 SINGLE y 1.382 0.0104 1.382 0.0104 -GK3 C25 C10 SINGLE y 1.389 0.0100 1.389 0.0100 -GK3 C13 C27 DOUBLE y 1.392 0.0100 1.392 0.0100 -GK3 C26 C23 DOUBLE y 1.393 0.0100 1.393 0.0100 -GK3 C28 C23 SINGLE y 1.404 0.0100 1.404 0.0100 -GK3 C20 C26 SINGLE y 1.375 0.0100 1.375 0.0100 -GK3 C10 C16 DOUBLE y 1.382 0.0104 1.382 0.0104 -GK3 C13 C28 SINGLE n 1.490 0.0100 1.490 0.0100 -GK3 C16 C13 SINGLE y 1.392 0.0100 1.392 0.0100 -GK3 C28 C14 DOUBLE y 1.393 0.0100 1.393 0.0100 -GK3 C17 C20 DOUBLE y 1.390 0.0100 1.390 0.0100 -GK3 C14 C17 SINGLE y 1.390 0.0100 1.390 0.0100 -GK3 C17 C12 SINGLE n 1.457 0.0100 1.457 0.0100 -GK3 C12 O2 SINGLE y 1.369 0.0100 1.369 0.0100 -GK3 C12 N7 DOUBLE y 1.288 0.0100 1.288 0.0100 -GK3 O2 C7 SINGLE y 1.366 0.0100 1.366 0.0100 -GK3 N4 N7 SINGLE y 1.414 0.0100 1.414 0.0100 -GK3 C7 C21 SINGLE n 1.474 0.0100 1.474 0.0100 -GK3 C7 N4 DOUBLE y 1.286 0.0100 1.286 0.0100 -GK3 C2 H2 SINGLE n 1.082 0.0130 0.941 0.0168 -GK3 C29 H29 SINGLE n 1.082 0.0130 0.937 0.0100 -GK3 C19 H19 SINGLE n 1.082 0.0130 0.943 0.0178 -GK3 C22 H22 SINGLE n 1.082 0.0130 0.943 0.0189 -GK3 N3 HN3 SINGLE n 1.016 0.0100 0.876 0.0200 -GK3 C9 H9 SINGLE n 1.082 0.0130 0.941 0.0168 -GK3 C10 H10 SINGLE n 1.082 0.0130 0.941 0.0168 -GK3 C16 H16 SINGLE n 1.082 0.0130 0.944 0.0200 -GK3 C27 H27 SINGLE n 1.082 0.0130 0.944 0.0200 -GK3 C14 H14 SINGLE n 1.082 0.0130 0.936 0.0100 -GK3 C21 H21 SINGLE n 1.089 0.0100 0.965 0.0176 -GK3 C21 H21A SINGLE n 1.089 0.0100 0.965 0.0176 -GK3 C21 H21B SINGLE n 1.089 0.0100 0.965 0.0176 -GK3 C20 H20 SINGLE n 1.082 0.0130 0.944 0.0103 -GK3 C26 H26 SINGLE n 1.082 0.0130 0.943 0.0173 -GK3 C1 H1 SINGLE n 1.089 0.0100 0.971 0.0135 -GK3 C1 H1A SINGLE n 1.089 0.0100 0.971 0.0135 -GK3 C1 H1B SINGLE n 1.089 0.0100 0.971 0.0135 +GK3 N5 C5 TRIPLE n 1.143 0.0104 1.143 0.0104 +GK3 C5 C18 SINGLE n 1.441 0.0100 1.441 0.0100 +GK3 C18 C2 DOUBLE y 1.389 0.0100 1.389 0.0100 +GK3 C2 C29 SINGLE y 1.381 0.0100 1.381 0.0100 +GK3 C18 C22 SINGLE y 1.392 0.0100 1.392 0.0100 +GK3 C29 C19 DOUBLE y 1.385 0.0100 1.385 0.0100 +GK3 C22 C15 DOUBLE y 1.391 0.0100 1.391 0.0100 +GK3 C19 C15 SINGLE y 1.394 0.0100 1.394 0.0100 +GK3 C15 N3 SINGLE n 1.423 0.0100 1.423 0.0100 +GK3 N3 C3 SINGLE n 1.353 0.0118 1.353 0.0118 +GK3 C23 C1 SINGLE n 1.497 0.0200 1.497 0.0200 +GK3 C3 O1 DOUBLE n 1.226 0.0100 1.226 0.0100 +GK3 C3 C25 SINGLE n 1.496 0.0100 1.496 0.0100 +GK3 C25 C9 DOUBLE y 1.390 0.0100 1.390 0.0100 +GK3 C9 C27 SINGLE y 1.382 0.0137 1.382 0.0137 +GK3 C25 C10 SINGLE y 1.390 0.0100 1.390 0.0100 +GK3 C13 C27 DOUBLE y 1.393 0.0106 1.393 0.0106 +GK3 C26 C23 DOUBLE y 1.395 0.0105 1.395 0.0105 +GK3 C28 C23 SINGLE y 1.405 0.0107 1.405 0.0107 +GK3 C20 C26 SINGLE y 1.383 0.0100 1.383 0.0100 +GK3 C10 C16 DOUBLE y 1.382 0.0137 1.382 0.0137 +GK3 C13 C28 SINGLE n 1.492 0.0100 1.492 0.0100 +GK3 C16 C13 SINGLE y 1.393 0.0106 1.393 0.0106 +GK3 C28 C14 DOUBLE y 1.396 0.0170 1.396 0.0170 +GK3 C17 C20 DOUBLE y 1.390 0.0100 1.390 0.0100 +GK3 C14 C17 SINGLE y 1.390 0.0100 1.390 0.0100 +GK3 C17 C12 SINGLE n 1.457 0.0100 1.457 0.0100 +GK3 C12 O2 SINGLE y 1.366 0.0100 1.366 0.0100 +GK3 C12 N7 DOUBLE y 1.289 0.0100 1.289 0.0100 +GK3 O2 C7 SINGLE y 1.365 0.0100 1.365 0.0100 +GK3 N4 N7 SINGLE y 1.412 0.0100 1.412 0.0100 +GK3 C7 C21 SINGLE n 1.474 0.0100 1.474 0.0100 +GK3 C7 N4 DOUBLE y 1.284 0.0100 1.284 0.0100 +GK3 C2 H2 SINGLE n 1.085 0.0150 0.943 0.0163 +GK3 C29 H29 SINGLE n 1.085 0.0150 0.944 0.0135 +GK3 C19 H19 SINGLE n 1.085 0.0150 0.942 0.0189 +GK3 C22 H22 SINGLE n 1.085 0.0150 0.943 0.0181 +GK3 N3 HN3 SINGLE n 1.013 0.0120 0.873 0.0200 +GK3 C9 H9 SINGLE n 1.085 0.0150 0.942 0.0169 +GK3 C10 H10 SINGLE n 1.085 0.0150 0.942 0.0169 +GK3 C16 H16 SINGLE n 1.085 0.0150 0.945 0.0145 +GK3 C27 H27 SINGLE n 1.085 0.0150 0.945 0.0145 +GK3 C14 H14 SINGLE n 1.085 0.0150 0.938 0.0100 +GK3 C21 H21 SINGLE n 1.092 0.0100 0.970 0.0138 +GK3 C21 H21A SINGLE n 1.092 0.0100 0.970 0.0138 +GK3 C21 H21B SINGLE n 1.092 0.0100 0.970 0.0138 +GK3 C20 H20 SINGLE n 1.085 0.0150 0.943 0.0104 +GK3 C26 H26 SINGLE n 1.085 0.0150 0.944 0.0143 +GK3 C1 H1 SINGLE n 1.092 0.0100 0.972 0.0144 +GK3 C1 H1A SINGLE n 1.092 0.0100 0.972 0.0144 +GK3 C1 H1B SINGLE n 1.092 0.0100 0.972 0.0144 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -137,88 +191,89 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -GK3 N5 C5 C18 177.968 1.50 -GK3 C5 C18 C2 119.869 1.50 -GK3 C5 C18 C22 119.169 1.50 -GK3 C2 C18 C22 120.962 1.50 -GK3 C18 C2 C29 119.265 1.50 -GK3 C18 C2 H2 120.608 1.50 -GK3 C29 C2 H2 120.128 1.50 -GK3 C2 C29 C19 120.566 1.50 -GK3 C2 C29 H29 119.813 1.50 -GK3 C19 C29 H29 119.621 1.50 -GK3 C29 C19 C15 119.913 1.50 -GK3 C29 C19 H19 120.110 1.50 -GK3 C15 C19 H19 119.978 1.50 -GK3 C18 C22 C15 119.618 1.50 -GK3 C18 C22 H22 120.411 1.50 -GK3 C15 C22 H22 119.971 1.50 -GK3 C22 C15 C19 119.685 1.50 -GK3 C22 C15 N3 120.083 2.89 -GK3 C19 C15 N3 120.223 2.93 -GK3 C15 N3 C3 126.750 1.50 -GK3 C15 N3 HN3 116.164 1.66 -GK3 C3 N3 HN3 117.086 2.38 -GK3 N3 C3 O1 123.137 1.50 -GK3 N3 C3 C25 115.948 1.50 -GK3 O1 C3 C25 120.916 1.50 -GK3 C3 C25 C9 120.545 2.90 -GK3 C3 C25 C10 120.545 2.90 -GK3 C9 C25 C10 118.910 1.50 -GK3 C25 C9 C27 120.435 1.50 -GK3 C25 C9 H9 119.922 1.50 -GK3 C27 C9 H9 119.643 1.50 -GK3 C25 C10 C16 120.435 1.50 -GK3 C25 C10 H10 119.922 1.50 -GK3 C16 C10 H10 119.643 1.50 -GK3 C10 C16 C13 121.241 1.50 -GK3 C10 C16 H16 119.372 1.50 -GK3 C13 C16 H16 119.387 1.50 -GK3 C27 C13 C28 121.131 1.50 -GK3 C27 C13 C16 117.739 1.50 -GK3 C28 C13 C16 121.131 1.50 -GK3 C9 C27 C13 121.241 1.50 -GK3 C9 C27 H27 119.372 1.50 -GK3 C13 C27 H27 119.387 1.50 -GK3 C23 C28 C13 121.339 1.50 -GK3 C23 C28 C14 119.554 1.50 -GK3 C13 C28 C14 119.107 1.53 -GK3 C28 C14 C17 120.318 1.81 -GK3 C28 C14 H14 119.865 1.50 -GK3 C17 C14 H14 119.817 1.50 -GK3 C20 C17 C14 119.965 1.50 -GK3 C20 C17 C12 119.693 1.50 -GK3 C14 C17 C12 120.342 1.50 -GK3 C17 C12 O2 119.038 1.50 -GK3 C17 C12 N7 128.638 1.50 -GK3 O2 C12 N7 112.325 1.50 -GK3 C12 O2 C7 102.702 1.50 -GK3 O2 C7 C21 118.201 1.50 -GK3 O2 C7 N4 112.597 1.50 -GK3 C21 C7 N4 129.202 1.50 -GK3 C7 C21 H21 109.606 1.50 -GK3 C7 C21 H21A 109.606 1.50 -GK3 C7 C21 H21B 109.606 1.50 -GK3 H21 C21 H21A 109.215 1.50 -GK3 H21 C21 H21B 109.215 1.50 -GK3 H21A C21 H21B 109.215 1.50 -GK3 N7 N4 C7 106.254 1.50 -GK3 C12 N7 N4 106.122 1.50 -GK3 C26 C20 C17 120.475 1.50 -GK3 C26 C20 H20 119.727 1.50 -GK3 C17 C20 H20 119.798 1.50 -GK3 C23 C26 C20 121.148 1.50 -GK3 C23 C26 H26 119.441 1.50 -GK3 C20 C26 H26 119.411 1.50 -GK3 C1 C23 C26 119.309 1.50 -GK3 C1 C23 C28 122.151 1.50 -GK3 C26 C23 C28 118.540 1.50 -GK3 C23 C1 H1 109.524 1.50 -GK3 C23 C1 H1A 109.524 1.50 -GK3 C23 C1 H1B 109.524 1.50 -GK3 H1 C1 H1A 109.348 1.50 -GK3 H1 C1 H1B 109.348 1.50 -GK3 H1A C1 H1B 109.348 1.50 +GK3 N5 C5 C18 180.000 3.00 +GK3 C5 C18 C2 119.826 1.50 +GK3 C5 C18 C22 119.136 1.50 +GK3 C2 C18 C22 121.038 1.50 +GK3 C18 C2 C29 119.128 1.50 +GK3 C18 C2 H2 120.650 1.50 +GK3 C29 C2 H2 120.221 1.50 +GK3 C2 C29 C19 120.628 1.50 +GK3 C2 C29 H29 119.783 1.50 +GK3 C19 C29 H29 119.590 1.50 +GK3 C29 C19 C15 119.916 1.50 +GK3 C29 C19 H19 120.134 1.50 +GK3 C15 C19 H19 119.950 1.50 +GK3 C18 C22 C15 119.565 1.50 +GK3 C18 C22 H22 120.518 1.50 +GK3 C15 C22 H22 119.917 1.50 +GK3 C22 C15 C19 119.725 1.50 +GK3 C22 C15 N3 119.865 3.00 +GK3 C19 C15 N3 120.410 3.00 +GK3 C15 N3 C3 126.678 2.34 +GK3 C15 N3 HN3 116.264 3.00 +GK3 C3 N3 HN3 117.058 3.00 +GK3 N3 C3 O1 123.159 1.50 +GK3 N3 C3 C25 115.847 1.50 +GK3 O1 C3 C25 120.994 1.50 +GK3 C3 C25 C9 120.553 3.00 +GK3 C3 C25 C10 120.553 3.00 +GK3 C9 C25 C10 118.893 1.50 +GK3 C25 C9 C27 120.581 1.50 +GK3 C25 C9 H9 119.837 1.50 +GK3 C27 C9 H9 119.583 1.50 +GK3 C25 C10 C16 120.581 1.50 +GK3 C25 C10 H10 119.837 1.50 +GK3 C16 C10 H10 119.583 1.50 +GK3 C10 C16 C13 121.118 1.50 +GK3 C10 C16 H16 119.430 1.50 +GK3 C13 C16 H16 119.452 1.50 +GK3 C27 C13 C28 121.145 1.50 +GK3 C27 C13 C16 117.709 1.50 +GK3 C28 C13 C16 121.145 1.50 +GK3 C9 C27 C13 121.118 1.50 +GK3 C9 C27 H27 119.430 1.50 +GK3 C13 C27 H27 119.452 1.50 +GK3 C23 C28 C13 121.519 1.50 +GK3 C23 C28 C14 119.347 1.50 +GK3 C13 C28 C14 119.135 3.00 +GK3 C28 C14 C17 121.226 1.50 +GK3 C28 C14 H14 119.245 1.50 +GK3 C17 C14 H14 119.529 1.50 +GK3 C20 C17 C14 119.783 1.50 +GK3 C20 C17 C12 119.835 1.67 +GK3 C14 C17 C12 120.383 1.50 +GK3 C17 C12 O2 119.028 1.50 +GK3 C17 C12 N7 128.670 1.50 +GK3 O2 C12 N7 112.302 1.50 +GK3 C12 O2 C7 102.770 1.50 +GK3 O2 C7 C21 118.342 1.50 +GK3 O2 C7 N4 112.464 1.50 +GK3 C21 C7 N4 129.194 1.50 +GK3 C7 C21 H21 109.559 1.50 +GK3 C7 C21 H21A 109.559 1.50 +GK3 C7 C21 H21B 109.559 1.50 +GK3 H21 C21 H21A 109.359 1.50 +GK3 H21 C21 H21B 109.359 1.50 +GK3 H21A C21 H21B 109.359 1.50 +GK3 N7 N4 C7 106.334 1.50 +GK3 C12 N7 N4 106.130 1.50 +GK3 C26 C20 C17 120.352 1.50 +GK3 C26 C20 H20 119.744 1.50 +GK3 C17 C20 H20 119.904 1.50 +GK3 C23 C26 C20 120.947 1.50 +GK3 C23 C26 H26 119.503 1.50 +GK3 C20 C26 H26 119.550 1.50 +GK3 C1 C23 C26 119.574 1.50 +GK3 C1 C23 C28 122.081 1.50 +GK3 C26 C23 C28 118.345 1.50 +GK3 C23 C1 H1 109.532 1.50 +GK3 C23 C1 H1A 109.532 1.50 +GK3 C23 C1 H1B 109.532 1.50 +GK3 H1 C1 H1A 109.334 1.91 +GK3 H1 C1 H1B 109.334 1.91 +GK3 H1A C1 H1B 109.334 1.91 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -229,112 +284,143 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -GK3 const_sp2_sp2_3 C3 C25 C9 C27 180.000 5.0 2 -GK3 const_73 C16 C10 C25 C3 180.000 10.0 2 -GK3 const_sp2_sp2_5 C13 C27 C9 C25 0.000 5.0 2 -GK3 const_17 C25 C10 C16 C13 0.000 10.0 2 -GK3 const_13 C27 C13 C16 C10 0.000 10.0 2 -GK3 const_11 C28 C13 C27 C9 180.000 10.0 2 -GK3 sp2_sp2_13 C27 C13 C28 C23 180.000 5.0 2 -GK3 const_76 C17 C14 C28 C23 0.000 10.0 2 -GK3 const_31 C1 C23 C28 C13 0.000 10.0 2 -GK3 const_44 C28 C14 C17 C20 0.000 10.0 2 -GK3 sp2_sp2_17 O2 C12 C17 C20 180.000 5.0 2 -GK3 const_40 C14 C17 C20 C26 0.000 10.0 2 -GK3 other_tor_1 N5 C5 C18 C2 90.000 10.0 1 -GK3 const_22 C17 C12 O2 C7 180.000 10.0 2 -GK3 const_81 C17 C12 N7 N4 180.000 10.0 2 -GK3 const_24 C21 C7 O2 C12 180.000 10.0 2 -GK3 sp2_sp3_7 O2 C7 C21 H21 150.000 10.0 6 -GK3 const_26 C21 C7 N4 N7 180.000 10.0 2 -GK3 const_27 C7 N4 N7 C12 0.000 10.0 2 -GK3 const_36 C17 C20 C26 C23 0.000 10.0 2 -GK3 const_34 C1 C23 C26 C20 180.000 10.0 2 -GK3 sp2_sp3_1 C26 C23 C1 H1 150.000 10.0 6 -GK3 const_50 C5 C18 C2 C29 180.000 10.0 2 -GK3 const_70 C5 C18 C22 C15 180.000 10.0 2 -GK3 const_52 C18 C2 C29 C19 0.000 10.0 2 -GK3 const_56 C15 C19 C29 C2 0.000 10.0 2 -GK3 const_62 N3 C15 C19 C29 180.000 10.0 2 -GK3 const_66 N3 C15 C22 C18 180.000 10.0 2 -GK3 sp2_sp2_1 C22 C15 N3 C3 180.000 5.0 2 -GK3 sp2_sp2_7 O1 C3 N3 C15 0.000 5.0 2 -GK3 sp2_sp2_9 C9 C25 C3 N3 180.000 5.0 2 +GK3 const_0 C3 C25 C9 C27 180.000 0.0 1 +GK3 const_1 C16 C10 C25 C3 180.000 0.0 1 +GK3 const_2 C13 C27 C9 C25 0.000 0.0 1 +GK3 const_3 C25 C10 C16 C13 0.000 0.0 1 +GK3 const_4 C27 C13 C16 C10 0.000 0.0 1 +GK3 const_5 C28 C13 C27 C9 180.000 0.0 1 +GK3 sp2_sp2_1 C27 C13 C28 C23 180.000 5.0 2 +GK3 const_6 C17 C14 C28 C23 0.000 0.0 1 +GK3 const_7 C1 C23 C28 C13 0.000 0.0 1 +GK3 const_8 C28 C14 C17 C20 0.000 0.0 1 +GK3 sp2_sp2_2 O2 C12 C17 C20 180.000 5.0 2 +GK3 const_9 C14 C17 C20 C26 0.000 0.0 1 +GK3 const_10 C17 C12 O2 C7 180.000 0.0 1 +GK3 const_11 C17 C12 N7 N4 180.000 0.0 1 +GK3 const_12 C21 C7 O2 C12 180.000 0.0 1 +GK3 sp2_sp3_1 O2 C7 C21 H21 150.000 20.0 6 +GK3 const_13 C21 C7 N4 N7 180.000 0.0 1 +GK3 const_14 C7 N4 N7 C12 0.000 0.0 1 +GK3 const_15 C17 C20 C26 C23 0.000 0.0 1 +GK3 const_16 C1 C23 C26 C20 180.000 0.0 1 +GK3 sp2_sp3_2 C26 C23 C1 H1 150.000 20.0 6 +GK3 const_17 C5 C18 C2 C29 180.000 0.0 1 +GK3 const_18 C5 C18 C22 C15 180.000 0.0 1 +GK3 const_19 C18 C2 C29 C19 0.000 0.0 1 +GK3 const_20 C15 C19 C29 C2 0.000 0.0 1 +GK3 const_21 N3 C15 C19 C29 180.000 0.0 1 +GK3 const_22 N3 C15 C22 C18 180.000 0.0 1 +GK3 sp2_sp2_3 C22 C15 N3 C3 180.000 5.0 2 +GK3 sp2_sp2_4 O1 C3 N3 C15 0.000 5.0 2 +GK3 sp2_sp2_5 C9 C25 C3 N3 180.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -GK3 plan-1 C10 0.020 -GK3 plan-1 C13 0.020 -GK3 plan-1 C16 0.020 -GK3 plan-1 C25 0.020 -GK3 plan-1 C27 0.020 -GK3 plan-1 C28 0.020 -GK3 plan-1 C3 0.020 -GK3 plan-1 C9 0.020 -GK3 plan-1 H10 0.020 -GK3 plan-1 H16 0.020 -GK3 plan-1 H27 0.020 -GK3 plan-1 H9 0.020 -GK3 plan-2 C1 0.020 -GK3 plan-2 C12 0.020 -GK3 plan-2 C13 0.020 -GK3 plan-2 C14 0.020 -GK3 plan-2 C17 0.020 -GK3 plan-2 C20 0.020 -GK3 plan-2 C23 0.020 -GK3 plan-2 C26 0.020 -GK3 plan-2 C28 0.020 -GK3 plan-2 H14 0.020 -GK3 plan-2 H20 0.020 -GK3 plan-2 H26 0.020 -GK3 plan-3 C12 0.020 -GK3 plan-3 C17 0.020 -GK3 plan-3 C21 0.020 -GK3 plan-3 C7 0.020 -GK3 plan-3 N4 0.020 -GK3 plan-3 N7 0.020 -GK3 plan-3 O2 0.020 -GK3 plan-4 C15 0.020 -GK3 plan-4 C18 0.020 -GK3 plan-4 C19 0.020 -GK3 plan-4 C2 0.020 -GK3 plan-4 C22 0.020 -GK3 plan-4 C29 0.020 -GK3 plan-4 C5 0.020 -GK3 plan-4 H19 0.020 -GK3 plan-4 H2 0.020 -GK3 plan-4 H22 0.020 -GK3 plan-4 H29 0.020 -GK3 plan-4 N3 0.020 -GK3 plan-5 C15 0.020 -GK3 plan-5 C3 0.020 -GK3 plan-5 HN3 0.020 -GK3 plan-5 N3 0.020 -GK3 plan-6 C25 0.020 -GK3 plan-6 C3 0.020 -GK3 plan-6 N3 0.020 -GK3 plan-6 O1 0.020 +GK3 plan-1 C10 0.020 +GK3 plan-1 C13 0.020 +GK3 plan-1 C16 0.020 +GK3 plan-1 C25 0.020 +GK3 plan-1 C27 0.020 +GK3 plan-1 C28 0.020 +GK3 plan-1 C3 0.020 +GK3 plan-1 C9 0.020 +GK3 plan-1 H10 0.020 +GK3 plan-1 H16 0.020 +GK3 plan-1 H27 0.020 +GK3 plan-1 H9 0.020 +GK3 plan-2 C1 0.020 +GK3 plan-2 C12 0.020 +GK3 plan-2 C13 0.020 +GK3 plan-2 C14 0.020 +GK3 plan-2 C17 0.020 +GK3 plan-2 C20 0.020 +GK3 plan-2 C23 0.020 +GK3 plan-2 C26 0.020 +GK3 plan-2 C28 0.020 +GK3 plan-2 H14 0.020 +GK3 plan-2 H20 0.020 +GK3 plan-2 H26 0.020 +GK3 plan-3 C12 0.020 +GK3 plan-3 C17 0.020 +GK3 plan-3 C21 0.020 +GK3 plan-3 C7 0.020 +GK3 plan-3 N4 0.020 +GK3 plan-3 N7 0.020 +GK3 plan-3 O2 0.020 +GK3 plan-4 C15 0.020 +GK3 plan-4 C18 0.020 +GK3 plan-4 C19 0.020 +GK3 plan-4 C2 0.020 +GK3 plan-4 C22 0.020 +GK3 plan-4 C29 0.020 +GK3 plan-4 C5 0.020 +GK3 plan-4 H19 0.020 +GK3 plan-4 H2 0.020 +GK3 plan-4 H22 0.020 +GK3 plan-4 H29 0.020 +GK3 plan-4 N3 0.020 +GK3 plan-5 C15 0.020 +GK3 plan-5 C3 0.020 +GK3 plan-5 HN3 0.020 +GK3 plan-5 N3 0.020 +GK3 plan-6 C25 0.020 +GK3 plan-6 C3 0.020 +GK3 plan-6 N3 0.020 +GK3 plan-6 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +GK3 ring-1 C25 YES +GK3 ring-1 C9 YES +GK3 ring-1 C10 YES +GK3 ring-1 C16 YES +GK3 ring-1 C13 YES +GK3 ring-1 C27 YES +GK3 ring-2 C28 YES +GK3 ring-2 C14 YES +GK3 ring-2 C17 YES +GK3 ring-2 C20 YES +GK3 ring-2 C26 YES +GK3 ring-2 C23 YES +GK3 ring-3 C12 YES +GK3 ring-3 O2 YES +GK3 ring-3 C7 YES +GK3 ring-3 N4 YES +GK3 ring-3 N7 YES +GK3 ring-4 C18 YES +GK3 ring-4 C2 YES +GK3 ring-4 C29 YES +GK3 ring-4 C19 YES +GK3 ring-4 C22 YES +GK3 ring-4 C15 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -GK3 SMILES ACDLabs 10.04 N#Cc1cccc(c1)NC(=O)c4ccc(c3cc(c2nnc(o2)C)ccc3C)cc4 -GK3 SMILES_CANONICAL CACTVS 3.341 Cc1oc(nn1)c2ccc(C)c(c2)c3ccc(cc3)C(=O)Nc4cccc(c4)C#N -GK3 SMILES CACTVS 3.341 Cc1oc(nn1)c2ccc(C)c(c2)c3ccc(cc3)C(=O)Nc4cccc(c4)C#N -GK3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1c2ccc(cc2)C(=O)Nc3cccc(c3)C#N)c4nnc(o4)C -GK3 SMILES "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1c2ccc(cc2)C(=O)Nc3cccc(c3)C#N)c4nnc(o4)C -GK3 InChI InChI 1.03 InChI=1S/C24H18N4O2/c1-15-6-7-20(24-28-27-16(2)30-24)13-22(15)18-8-10-19(11-9-18)23(29)26-21-5-3-4-17(12-21)14-25/h3-13H,1-2H3,(H,26,29) -GK3 InChIKey InChI 1.03 PMMLSQFPBFKLHH-UHFFFAOYSA-N +GK3 SMILES ACDLabs 10.04 "N#Cc1cccc(c1)NC(=O)c4ccc(c3cc(c2nnc(o2)C)ccc3C)cc4" +GK3 SMILES_CANONICAL CACTVS 3.341 "Cc1oc(nn1)c2ccc(C)c(c2)c3ccc(cc3)C(=O)Nc4cccc(c4)C#N" +GK3 SMILES CACTVS 3.341 "Cc1oc(nn1)c2ccc(C)c(c2)c3ccc(cc3)C(=O)Nc4cccc(c4)C#N" +GK3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1c2ccc(cc2)C(=O)Nc3cccc(c3)C#N)c4nnc(o4)C" +GK3 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1c2ccc(cc2)C(=O)Nc3cccc(c3)C#N)c4nnc(o4)C" +GK3 InChI InChI 1.03 "InChI=1S/C24H18N4O2/c1-15-6-7-20(24-28-27-16(2)30-24)13-22(15)18-8-10-19(11-9-18)23(29)26-21-5-3-4-17(12-21)14-25/h3-13H,1-2H3,(H,26,29)" +GK3 InChIKey InChI 1.03 PMMLSQFPBFKLHH-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -GK3 acedrg 243 "dictionary generator" -GK3 acedrg_database 11 "data source" -GK3 rdkit 2017.03.2 "Chemoinformatics tool" -GK3 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GK3 acedrg 326 "dictionary generator" +GK3 acedrg_database 12 "data source" +GK3 rdkit 2023.03.3 "Chemoinformatics tool" +GK3 servalcat 0.4.120 'optimization tool' diff --git a/g/GKK.cif b/g/GKK.cif index 74611cc06..94deba770 100644 --- a/g/GKK.cif +++ b/g/GKK.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,123 +7,176 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -GKK GKK 2-chloro-4-{[(3S)-1-methylpyrrolidin-3-yl][2-(trifluoromethyl)benzyl]amino}benzonitrile NON-POLYMER 46 27 . -# +GKK GKK "2-chloro-4-{[(3S)-1-methylpyrrolidin-3-yl][2-(trifluoromethyl)benzyl]amino}benzonitrile" NON-POLYMER 46 27 . + data_comp_GKK -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -GKK CL1 CL CL 0 14.104 18.150 6.180 -GKK C1 C CH3 0 7.462 14.945 12.156 -GKK C2 C CH2 0 7.465 14.062 9.875 -GKK C3 C CH2 0 8.127 14.434 8.560 -GKK C4 C CH1 0 8.834 15.772 8.819 -GKK C5 C CH2 0 8.356 16.153 10.228 -GKK C9 C CR16 0 12.077 17.967 11.762 -GKK C10 C CR16 0 12.665 17.362 12.847 -GKK C8 C CR16 0 11.599 17.194 10.722 -GKK C7 C CR6 0 11.684 15.797 10.740 -GKK C6 C CH2 0 11.145 14.973 9.580 -GKK N1 N NT 0 8.177 14.854 10.884 -GKK C12 C CR6 0 12.295 15.175 11.857 -GKK C13 C CT 0 12.449 13.684 11.987 -GKK C14 C CR6 0 10.889 16.097 7.370 -GKK C15 C CR16 0 10.266 15.768 6.155 -GKK N2 N N 0 10.322 15.668 8.580 -GKK C16 C CR16 0 10.812 16.178 4.956 -GKK C17 C CR6 0 11.996 16.913 4.944 -GKK C18 C CSP 0 12.557 17.332 3.678 -GKK N3 N NSP 0 12.966 17.658 2.655 -GKK C19 C CR6 0 12.626 17.235 6.151 -GKK C20 C CR16 0 12.076 16.828 7.358 -GKK C11 C CR16 0 12.773 15.984 12.898 -GKK F1 F F 0 13.089 13.136 10.958 -GKK F2 F F 0 13.134 13.300 13.062 -GKK F3 F F 0 11.283 13.052 12.072 -GKK H1 H H 0 6.632 15.433 12.030 -GKK H1A H H 0 8.014 15.409 12.806 -GKK H1B H H 0 7.264 14.051 12.481 -GKK H2 H H 0 6.509 14.291 9.866 -GKK H2A H H 0 7.559 13.101 10.060 -GKK H3 H H 0 8.776 13.746 8.288 -GKK H3A H H 0 7.458 14.532 7.845 -GKK H4 H H 0 8.465 16.441 8.189 -GKK H5 H H 0 7.508 16.638 10.192 -GKK H5A H H 0 9.009 16.699 10.704 -GKK H9 H H 0 12.002 18.907 11.726 -GKK H10 H H 0 12.996 17.887 13.558 -GKK H8 H H 0 11.193 17.621 9.990 -GKK H6 H H 0 10.608 14.240 9.939 -GKK H6A H H 0 11.908 14.567 9.116 -GKK H15 H H 0 9.466 15.274 6.156 -GKK H16 H H 0 10.382 15.957 4.146 -GKK H20 H H 0 12.506 17.044 8.165 -GKK H11 H H 0 13.180 15.593 13.651 +GKK CL1 CL1 CL CL 0 14.500 17.296 5.965 +GKK C1 C1 C CH3 0 7.228 14.879 12.197 +GKK C2 C2 C CH2 0 7.360 13.870 9.905 +GKK C3 C3 C CH2 0 8.109 14.218 8.617 +GKK C4 C4 C CH1 0 8.780 15.602 8.848 +GKK C5 C5 C CH2 0 8.226 16.025 10.217 +GKK C9 C9 C CR16 0 12.195 18.069 11.591 +GKK C10 C10 C CR16 0 12.686 17.528 12.750 +GKK C8 C8 C CR16 0 11.720 17.239 10.598 +GKK C7 C7 C CR6 0 11.717 15.849 10.742 +GKK C6 C6 C CH2 0 11.179 14.978 9.622 +GKK N1 N1 N N30 0 7.955 14.765 10.925 +GKK C12 C12 C CR6 0 12.230 15.293 11.939 +GKK C13 C13 C CT 0 12.287 13.817 12.216 +GKK C14 C14 C CR6 0 10.896 16.113 7.312 +GKK C15 C15 C CR16 0 10.092 16.384 6.171 +GKK N2 N2 N NH0 0 10.316 15.576 8.562 +GKK C16 C16 C CR16 0 10.629 16.894 5.010 +GKK C17 C17 C CR6 0 11.981 17.183 4.923 +GKK C18 C18 C CSP 0 12.524 17.723 3.697 +GKK N3 N3 N NSP 0 12.951 18.150 2.726 +GKK C19 C19 C CR6 0 12.799 16.947 6.025 +GKK C20 C20 C CR16 0 12.279 16.434 7.199 +GKK C11 C11 C CR16 0 12.702 16.159 12.922 +GKK F1 F1 F F 0 12.941 13.129 11.294 +GKK F2 F2 F F 0 12.932 13.487 13.326 +GKK F3 F3 F F 0 11.094 13.268 12.377 +GKK H1 H1 H H 0 7.711 15.469 12.797 +GKK H1A H1A H H 0 7.151 14.005 12.608 +GKK H1B H1B H H 0 6.341 15.239 12.039 +GKK H2 H2 H H 0 7.497 12.937 10.145 +GKK H2A H2A H H 0 6.402 14.031 9.805 +GKK H3 H3 H H 0 7.480 14.271 7.864 +GKK H3A H3A H H 0 8.789 13.536 8.426 +GKK H4 H4 H H 0 8.381 16.235 8.206 +GKK H5 H5 H H 0 7.406 16.548 10.103 +GKK H5A H5A H H 0 8.874 16.566 10.712 +GKK H9 H9 H H 0 12.183 19.006 11.471 +GKK H10 H10 H H 0 13.015 18.092 13.432 +GKK H8 H8 H H 0 11.381 17.621 9.805 +GKK H6 H6 H H 0 10.672 14.245 10.033 +GKK H6A H6A H H 0 11.948 14.554 9.181 +GKK H15 H15 H H 0 9.173 16.190 6.184 +GKK H16 H16 H H 0 10.067 17.048 4.270 +GKK H20 H20 H H 0 12.853 16.288 7.922 +GKK H11 H11 H H 0 13.045 15.809 13.728 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GKK CL1 Cl(C[6a]C[6a]2) +GKK C1 C(N[5]C[5]2)(H)3 +GKK C2 C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|N<3>,3|H<1>} +GKK C3 C[5](C[5]C[5]HN)(C[5]N[5]HH)(H)2{1|C<4>,2|H<1>} +GKK C4 C[5](C[5]C[5]HH)(C[5]N[5]HH)(NC[6a]C)(H){1|C<4>,2|H<1>} +GKK C5 C[5](C[5]C[5]HN)(N[5]C[5]C)(H)2{4|H<1>} +GKK C9 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +GKK C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +GKK C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +GKK C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHN){1|C<3>,2|H<1>} +GKK C6 C(C[6a]C[6a]2)(NC[6a]C[5])(H)2 +GKK N1 N[5](C[5]C[5]HH)2(CH3){1|N<3>,3|H<1>} +GKK C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CF3){1|C<3>,2|H<1>} +GKK C13 C(C[6a]C[6a]2)(F)3 +GKK C14 C[6a](C[6a]C[6a]H)2(NC[5]C){1|Cl<1>,1|C<3>,1|H<1>} +GKK C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +GKK N2 N(C[6a]C[6a]2)(C[5]C[5]2H)(CC[6a]HH) +GKK C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|N<3>} +GKK C17 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +GKK C18 C(C[6a]C[6a]2)(N) +GKK N3 N(CC[6a]) +GKK C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(Cl){1|C<3>,1|H<1>,1|N<3>} +GKK C20 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +GKK C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +GKK F1 F(CC[6a]FF) +GKK F2 F(CC[6a]FF) +GKK F3 F(CC[6a]FF) +GKK H1 H(CN[5]HH) +GKK H1A H(CN[5]HH) +GKK H1B H(CN[5]HH) +GKK H2 H(C[5]C[5]N[5]H) +GKK H2A H(C[5]C[5]N[5]H) +GKK H3 H(C[5]C[5]2H) +GKK H3A H(C[5]C[5]2H) +GKK H4 H(C[5]C[5]2N) +GKK H5 H(C[5]C[5]N[5]H) +GKK H5A H(C[5]C[5]N[5]H) +GKK H9 H(C[6a]C[6a]2) +GKK H10 H(C[6a]C[6a]2) +GKK H8 H(C[6a]C[6a]2) +GKK H6 H(CC[6a]HN) +GKK H6A H(CC[6a]HN) +GKK H15 H(C[6a]C[6a]2) +GKK H16 H(C[6a]C[6a]2) +GKK H20 H(C[6a]C[6a]2) +GKK H11 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -GKK CL1 C19 SINGLE n 1.738 0.0100 1.738 0.0100 -GKK C1 N1 SINGLE n 1.462 0.0121 1.462 0.0121 -GKK C2 C3 SINGLE n 1.513 0.0175 1.513 0.0175 -GKK C2 N1 SINGLE n 1.467 0.0113 1.467 0.0113 -GKK C3 C4 SINGLE n 1.524 0.0200 1.524 0.0200 -GKK C4 N2 SINGLE n 1.476 0.0200 1.476 0.0200 -GKK C4 C5 SINGLE n 1.531 0.0175 1.531 0.0175 -GKK C5 N1 SINGLE n 1.468 0.0111 1.468 0.0111 -GKK C9 C8 DOUBLE y 1.381 0.0104 1.381 0.0104 -GKK C9 C10 SINGLE y 1.375 0.0129 1.375 0.0129 -GKK C10 C11 DOUBLE y 1.381 0.0104 1.381 0.0104 -GKK C8 C7 SINGLE y 1.392 0.0100 1.392 0.0100 -GKK C7 C6 SINGLE n 1.510 0.0100 1.510 0.0100 -GKK C7 C12 DOUBLE y 1.401 0.0100 1.401 0.0100 -GKK C6 N2 SINGLE n 1.461 0.0115 1.461 0.0115 -GKK C12 C13 SINGLE n 1.495 0.0102 1.495 0.0102 -GKK C12 C11 SINGLE y 1.392 0.0100 1.392 0.0100 -GKK C13 F1 SINGLE n 1.329 0.0183 1.329 0.0183 -GKK C13 F3 SINGLE n 1.329 0.0183 1.329 0.0183 -GKK C13 F2 SINGLE n 1.329 0.0183 1.329 0.0183 -GKK C14 C15 DOUBLE y 1.395 0.0124 1.395 0.0124 -GKK C14 C20 SINGLE y 1.387 0.0100 1.387 0.0100 -GKK C14 N2 SINGLE n 1.373 0.0197 1.373 0.0197 -GKK C15 C16 SINGLE y 1.377 0.0100 1.377 0.0100 -GKK C16 C17 DOUBLE y 1.392 0.0100 1.392 0.0100 -GKK C17 C18 SINGLE n 1.446 0.0100 1.446 0.0100 -GKK C17 C19 SINGLE y 1.396 0.0100 1.396 0.0100 -GKK C18 N3 TRIPLE n 1.149 0.0200 1.149 0.0200 -GKK C19 C20 DOUBLE y 1.380 0.0128 1.380 0.0128 -GKK C1 H1 SINGLE n 1.089 0.0100 0.971 0.0148 -GKK C1 H1A SINGLE n 1.089 0.0100 0.971 0.0148 -GKK C1 H1B SINGLE n 1.089 0.0100 0.971 0.0148 -GKK C2 H2 SINGLE n 1.089 0.0100 0.983 0.0122 -GKK C2 H2A SINGLE n 1.089 0.0100 0.983 0.0122 -GKK C3 H3 SINGLE n 1.089 0.0100 0.984 0.0106 -GKK C3 H3A SINGLE n 1.089 0.0100 0.984 0.0106 -GKK C4 H4 SINGLE n 1.089 0.0100 0.990 0.0173 -GKK C5 H5 SINGLE n 1.089 0.0100 0.978 0.0100 -GKK C5 H5A SINGLE n 1.089 0.0100 0.978 0.0100 -GKK C9 H9 SINGLE n 1.082 0.0130 0.944 0.0175 -GKK C10 H10 SINGLE n 1.082 0.0130 0.944 0.0175 -GKK C8 H8 SINGLE n 1.082 0.0130 0.942 0.0167 -GKK C6 H6 SINGLE n 1.089 0.0100 0.981 0.0161 -GKK C6 H6A SINGLE n 1.089 0.0100 0.981 0.0161 -GKK C15 H15 SINGLE n 1.082 0.0130 0.941 0.0138 -GKK C16 H16 SINGLE n 1.082 0.0130 0.943 0.0118 -GKK C20 H20 SINGLE n 1.082 0.0130 0.946 0.0200 -GKK C11 H11 SINGLE n 1.082 0.0130 0.942 0.0167 +GKK CL1 C19 SINGLE n 1.738 0.0106 1.738 0.0106 +GKK C1 N1 SINGLE n 1.461 0.0104 1.461 0.0104 +GKK C2 C3 SINGLE n 1.529 0.0100 1.529 0.0100 +GKK C2 N1 SINGLE n 1.474 0.0131 1.474 0.0131 +GKK C3 C4 SINGLE n 1.539 0.0159 1.539 0.0159 +GKK C4 N2 SINGLE n 1.476 0.0200 1.476 0.0200 +GKK C4 C5 SINGLE n 1.530 0.0101 1.530 0.0101 +GKK C5 N1 SINGLE n 1.465 0.0115 1.465 0.0115 +GKK C9 C8 DOUBLE y 1.382 0.0114 1.382 0.0114 +GKK C9 C10 SINGLE y 1.377 0.0124 1.377 0.0124 +GKK C10 C11 DOUBLE y 1.382 0.0114 1.382 0.0114 +GKK C8 C7 SINGLE y 1.394 0.0100 1.394 0.0100 +GKK C7 C6 SINGLE n 1.507 0.0100 1.507 0.0100 +GKK C7 C12 DOUBLE y 1.398 0.0119 1.398 0.0119 +GKK C6 N2 SINGLE n 1.463 0.0125 1.463 0.0125 +GKK C12 C13 SINGLE n 1.491 0.0107 1.491 0.0107 +GKK C12 C11 SINGLE y 1.386 0.0100 1.386 0.0100 +GKK C13 F1 SINGLE n 1.323 0.0200 1.323 0.0200 +GKK C13 F3 SINGLE n 1.323 0.0200 1.323 0.0200 +GKK C13 F2 SINGLE n 1.323 0.0200 1.323 0.0200 +GKK C14 C15 DOUBLE y 1.398 0.0149 1.398 0.0149 +GKK C14 C20 SINGLE y 1.399 0.0150 1.399 0.0150 +GKK C14 N2 SINGLE n 1.377 0.0200 1.377 0.0200 +GKK C15 C16 SINGLE y 1.378 0.0104 1.378 0.0104 +GKK C16 C17 DOUBLE y 1.391 0.0111 1.391 0.0111 +GKK C17 C18 SINGLE n 1.445 0.0100 1.445 0.0100 +GKK C17 C19 SINGLE y 1.396 0.0100 1.396 0.0100 +GKK C18 N3 TRIPLE n 1.143 0.0104 1.143 0.0104 +GKK C19 C20 DOUBLE y 1.381 0.0135 1.381 0.0135 +GKK C1 H1 SINGLE n 1.092 0.0100 0.968 0.0168 +GKK C1 H1A SINGLE n 1.092 0.0100 0.968 0.0168 +GKK C1 H1B SINGLE n 1.092 0.0100 0.968 0.0168 +GKK C2 H2 SINGLE n 1.092 0.0100 0.973 0.0200 +GKK C2 H2A SINGLE n 1.092 0.0100 0.973 0.0200 +GKK C3 H3 SINGLE n 1.092 0.0100 0.982 0.0155 +GKK C3 H3A SINGLE n 1.092 0.0100 0.982 0.0155 +GKK C4 H4 SINGLE n 1.092 0.0100 0.988 0.0104 +GKK C5 H5 SINGLE n 1.092 0.0100 0.979 0.0100 +GKK C5 H5A SINGLE n 1.092 0.0100 0.979 0.0100 +GKK C9 H9 SINGLE n 1.085 0.0150 0.944 0.0180 +GKK C10 H10 SINGLE n 1.085 0.0150 0.944 0.0180 +GKK C8 H8 SINGLE n 1.085 0.0150 0.944 0.0143 +GKK C6 H6 SINGLE n 1.092 0.0100 0.984 0.0179 +GKK C6 H6A SINGLE n 1.092 0.0100 0.984 0.0179 +GKK C15 H15 SINGLE n 1.085 0.0150 0.942 0.0140 +GKK C16 H16 SINGLE n 1.085 0.0150 0.942 0.0168 +GKK C20 H20 SINGLE n 1.085 0.0150 0.938 0.0190 +GKK C11 H11 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -132,91 +184,92 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -GKK N1 C1 H1 109.549 1.50 -GKK N1 C1 H1A 109.549 1.50 -GKK N1 C1 H1B 109.549 1.50 -GKK H1 C1 H1A 109.462 1.50 -GKK H1 C1 H1B 109.462 1.50 -GKK H1A C1 H1B 109.462 1.50 -GKK C3 C2 N1 104.312 1.50 -GKK C3 C2 H2 111.265 1.50 -GKK C3 C2 H2A 111.265 1.50 -GKK N1 C2 H2 110.819 1.50 -GKK N1 C2 H2A 110.819 1.50 -GKK H2 C2 H2A 108.998 1.50 -GKK C2 C3 C4 104.455 1.77 -GKK C2 C3 H3 111.290 1.50 -GKK C2 C3 H3A 111.290 1.50 -GKK C4 C3 H3 110.783 1.50 -GKK C4 C3 H3A 110.783 1.50 -GKK H3 C3 H3A 108.877 1.50 -GKK C3 C4 N2 112.360 2.19 -GKK C3 C4 C5 104.443 2.26 -GKK C3 C4 H4 108.708 1.50 -GKK N2 C4 C5 112.360 2.19 -GKK N2 C4 H4 108.828 1.83 -GKK C5 C4 H4 108.495 1.50 -GKK C4 C5 N1 103.800 1.59 -GKK C4 C5 H5 111.532 1.50 -GKK C4 C5 H5A 111.532 1.50 -GKK N1 C5 H5 110.819 1.50 -GKK N1 C5 H5A 110.819 1.50 -GKK H5 C5 H5A 109.190 1.50 -GKK C8 C9 C10 120.089 1.50 -GKK C8 C9 H9 119.907 1.50 -GKK C10 C9 H9 119.998 1.50 -GKK C9 C10 C11 120.089 1.50 -GKK C9 C10 H10 119.998 1.50 -GKK C11 C10 H10 119.907 1.50 -GKK C9 C8 C7 121.332 1.50 -GKK C9 C8 H8 119.553 1.50 -GKK C7 C8 H8 119.115 1.50 -GKK C8 C7 C6 120.740 1.50 -GKK C8 C7 C12 118.996 1.50 -GKK C6 C7 C12 120.265 1.50 -GKK C7 C6 N2 113.852 1.59 -GKK C7 C6 H6 109.005 1.50 -GKK C7 C6 H6A 109.005 1.50 -GKK N2 C6 H6 108.777 1.50 -GKK N2 C6 H6A 108.777 1.50 -GKK H6 C6 H6A 107.838 1.50 -GKK C1 N1 C2 112.674 1.64 -GKK C1 N1 C5 112.674 1.64 -GKK C2 N1 C5 103.876 1.50 -GKK C7 C12 C13 121.902 1.95 -GKK C7 C12 C11 118.996 1.50 -GKK C13 C12 C11 119.102 1.50 -GKK C12 C13 F1 112.758 1.50 -GKK C12 C13 F3 112.758 1.50 -GKK C12 C13 F2 112.758 1.50 -GKK F1 C13 F3 105.974 1.50 -GKK F1 C13 F2 105.974 1.50 -GKK F3 C13 F2 105.974 1.50 -GKK C15 C14 C20 120.344 2.01 -GKK C15 C14 N2 119.828 1.50 -GKK C20 C14 N2 119.828 1.50 -GKK C14 C15 C16 120.105 1.50 -GKK C14 C15 H15 119.877 1.50 -GKK C16 C15 H15 120.018 1.50 -GKK C4 N2 C6 117.042 2.13 -GKK C4 N2 C14 122.751 2.76 -GKK C6 N2 C14 120.207 1.50 -GKK C15 C16 C17 120.047 1.50 -GKK C15 C16 H16 119.726 1.50 -GKK C17 C16 H16 120.227 1.50 -GKK C16 C17 C18 119.398 1.50 -GKK C16 C17 C19 120.093 1.50 -GKK C18 C17 C19 120.509 1.50 -GKK C17 C18 N3 177.968 1.50 -GKK CL1 C19 C17 120.992 1.50 -GKK CL1 C19 C20 118.844 1.50 -GKK C17 C19 C20 120.164 1.50 -GKK C14 C20 C19 119.248 1.50 -GKK C14 C20 H20 120.126 1.50 -GKK C19 C20 H20 120.626 1.50 -GKK C10 C11 C12 120.511 1.50 -GKK C10 C11 H11 119.733 1.50 -GKK C12 C11 H11 119.756 1.50 +GKK N1 C1 H1 109.459 1.50 +GKK N1 C1 H1A 109.459 1.50 +GKK N1 C1 H1B 109.459 1.50 +GKK H1 C1 H1A 109.447 1.93 +GKK H1 C1 H1B 109.447 1.93 +GKK H1A C1 H1B 109.447 1.93 +GKK C3 C2 N1 103.920 1.50 +GKK C3 C2 H2 111.142 1.50 +GKK C3 C2 H2A 111.142 1.50 +GKK N1 C2 H2 110.849 1.50 +GKK N1 C2 H2A 110.849 1.50 +GKK H2 C2 H2A 109.021 1.88 +GKK C2 C3 C4 104.732 2.46 +GKK C2 C3 H3 110.795 1.50 +GKK C2 C3 H3A 110.795 1.50 +GKK C4 C3 H3 110.749 1.50 +GKK C4 C3 H3A 110.749 1.50 +GKK H3 C3 H3A 112.419 3.00 +GKK C3 C4 N2 112.163 3.00 +GKK C3 C4 C5 102.457 1.50 +GKK C3 C4 H4 108.761 1.57 +GKK N2 C4 C5 112.163 3.00 +GKK N2 C4 H4 108.742 3.00 +GKK C5 C4 H4 108.725 1.81 +GKK C4 C5 N1 104.012 3.00 +GKK C4 C5 H5 111.452 2.02 +GKK C4 C5 H5A 111.452 2.02 +GKK N1 C5 H5 110.849 1.50 +GKK N1 C5 H5A 110.849 1.50 +GKK H5 C5 H5A 109.265 1.50 +GKK C8 C9 C10 120.109 1.50 +GKK C8 C9 H9 119.890 1.50 +GKK C10 C9 H9 120.000 1.50 +GKK C9 C10 C11 120.109 1.50 +GKK C9 C10 H10 120.000 1.50 +GKK C11 C10 H10 119.890 1.50 +GKK C9 C8 C7 121.358 1.50 +GKK C9 C8 H8 119.554 1.50 +GKK C7 C8 H8 119.088 1.50 +GKK C8 C7 C6 120.819 2.06 +GKK C8 C7 C12 118.986 1.50 +GKK C6 C7 C12 120.195 1.75 +GKK C7 C6 N2 113.823 3.00 +GKK C7 C6 H6 109.011 1.50 +GKK C7 C6 H6A 109.011 1.50 +GKK N2 C6 H6 108.765 1.50 +GKK N2 C6 H6A 108.765 1.50 +GKK H6 C6 H6A 107.846 1.50 +GKK C1 N1 C2 113.145 3.00 +GKK C1 N1 C5 113.145 3.00 +GKK C2 N1 C5 104.763 3.00 +GKK C7 C12 C13 121.851 2.41 +GKK C7 C12 C11 118.986 1.50 +GKK C13 C12 C11 119.163 1.50 +GKK C12 C13 F1 112.688 1.50 +GKK C12 C13 F3 112.688 1.50 +GKK C12 C13 F2 112.688 1.50 +GKK F1 C13 F3 105.767 3.00 +GKK F1 C13 F2 105.767 3.00 +GKK F3 C13 F2 105.767 3.00 +GKK C15 C14 C20 120.283 3.00 +GKK C15 C14 N2 119.858 1.50 +GKK C20 C14 N2 119.858 1.50 +GKK C14 C15 C16 120.239 1.50 +GKK C14 C15 H15 119.956 1.50 +GKK C16 C15 H15 119.805 1.50 +GKK C4 N2 C6 117.898 3.00 +GKK C4 N2 C14 122.397 3.00 +GKK C6 N2 C14 119.705 3.00 +GKK C15 C16 C17 120.322 1.50 +GKK C15 C16 H16 119.556 1.50 +GKK C17 C16 H16 120.121 1.50 +GKK C16 C17 C18 119.751 1.50 +GKK C16 C17 C19 119.515 1.50 +GKK C18 C17 C19 120.734 1.50 +GKK C17 C18 N3 180.000 3.00 +GKK CL1 C19 C17 121.225 1.50 +GKK CL1 C19 C20 118.504 1.50 +GKK C17 C19 C20 120.271 1.61 +GKK C14 C20 C19 119.368 1.50 +GKK C14 C20 H20 119.992 1.50 +GKK C19 C20 H20 120.640 1.50 +GKK C10 C11 C12 120.453 1.50 +GKK C10 C11 H11 119.748 1.50 +GKK C12 C11 H11 119.799 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -227,30 +280,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -GKK sp2_sp3_14 C4 N2 C6 C7 120.000 10.0 6 -GKK sp2_sp3_19 C7 C12 C13 F1 150.000 10.0 6 -GKK const_14 C10 C11 C12 C13 180.000 10.0 2 -GKK const_23 N2 C14 C15 C16 180.000 10.0 2 -GKK sp2_sp2_2 C15 C14 N2 C6 0.000 5.0 2 -GKK const_47 N2 C14 C20 C19 180.000 10.0 2 -GKK const_25 C14 C15 C16 C17 0.000 10.0 2 -GKK const_30 C15 C16 C17 C18 180.000 10.0 2 -GKK other_tor_1 N3 C18 C17 C16 90.000 10.0 1 -GKK const_36 C18 C17 C19 CL1 0.000 10.0 2 -GKK sp3_sp3_34 H1 C1 N1 C2 180.000 10.0 3 -GKK const_39 CL1 C19 C20 C14 180.000 10.0 2 -GKK sp3_sp3_41 C3 C2 N1 C1 -60.000 10.0 3 -GKK sp3_sp3_1 N1 C2 C3 C4 60.000 10.0 3 -GKK sp3_sp3_11 C2 C3 C4 N2 60.000 10.0 3 -GKK sp2_sp3_1 C6 N2 C4 C3 0.000 10.0 6 -GKK sp3_sp3_22 N2 C4 C5 N1 -60.000 10.0 3 -GKK sp3_sp3_29 C4 C5 N1 C1 60.000 10.0 3 -GKK const_41 C11 C10 C9 C8 0.000 10.0 2 -GKK const_sp2_sp2_1 C7 C8 C9 C10 0.000 5.0 2 -GKK const_17 C9 C10 C11 C12 0.000 10.0 2 -GKK const_sp2_sp2_7 C6 C7 C8 C9 180.000 5.0 2 -GKK sp2_sp3_8 C8 C7 C6 N2 -90.000 10.0 6 -GKK const_12 C13 C12 C7 C6 0.000 10.0 2 +GKK sp2_sp3_1 C4 N2 C6 C7 120.000 20.0 6 +GKK sp2_sp3_2 C7 C12 C13 F1 150.000 20.0 6 +GKK const_0 C10 C11 C12 C13 180.000 0.0 1 +GKK const_1 N2 C14 C15 C16 180.000 0.0 1 +GKK sp2_sp2_1 C15 C14 N2 C6 0.000 5.0 2 +GKK const_2 N2 C14 C20 C19 180.000 0.0 1 +GKK const_3 C14 C15 C16 C17 0.000 0.0 1 +GKK const_4 C15 C16 C17 C18 180.000 0.0 1 +GKK const_5 C18 C17 C19 CL1 0.000 0.0 1 +GKK sp3_sp3_1 H1 C1 N1 C2 180.000 10.0 3 +GKK const_6 CL1 C19 C20 C14 180.000 0.0 1 +GKK sp3_sp3_2 C3 C2 N1 C1 -60.000 10.0 3 +GKK sp3_sp3_3 N1 C2 C3 C4 60.000 10.0 3 +GKK sp3_sp3_4 C2 C3 C4 N2 60.000 10.0 3 +GKK sp2_sp3_3 C6 N2 C4 C3 0.000 20.0 6 +GKK sp3_sp3_5 N2 C4 C5 N1 -60.000 10.0 3 +GKK sp3_sp3_6 C4 C5 N1 C1 60.000 10.0 3 +GKK const_7 C11 C10 C9 C8 0.000 0.0 1 +GKK const_8 C7 C8 C9 C10 0.000 0.0 1 +GKK const_9 C9 C10 C11 C12 0.000 0.0 1 +GKK const_10 C6 C7 C8 C9 180.000 0.0 1 +GKK sp2_sp3_4 C8 C7 C6 N2 -90.000 20.0 6 +GKK const_11 C13 C12 C7 C6 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -259,61 +312,87 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -GKK chir_1 C4 N2 C5 C3 positive -GKK chir_2 N1 C5 C2 C1 positive -GKK chir_3 C13 F1 F3 F2 both +GKK chir_1 C4 N2 C5 C3 positive +GKK chir_2 N1 C5 C2 C1 both +GKK chir_3 C13 F1 F3 F2 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -GKK plan-1 C10 0.020 -GKK plan-1 C11 0.020 -GKK plan-1 C12 0.020 -GKK plan-1 C13 0.020 -GKK plan-1 C6 0.020 -GKK plan-1 C7 0.020 -GKK plan-1 C8 0.020 -GKK plan-1 C9 0.020 -GKK plan-1 H10 0.020 -GKK plan-1 H11 0.020 -GKK plan-1 H8 0.020 -GKK plan-1 H9 0.020 -GKK plan-2 C14 0.020 -GKK plan-2 C15 0.020 -GKK plan-2 C16 0.020 -GKK plan-2 C17 0.020 -GKK plan-2 C18 0.020 -GKK plan-2 C19 0.020 -GKK plan-2 C20 0.020 -GKK plan-2 CL1 0.020 -GKK plan-2 H15 0.020 -GKK plan-2 H16 0.020 -GKK plan-2 H20 0.020 -GKK plan-2 N2 0.020 -GKK plan-3 C14 0.020 -GKK plan-3 C4 0.020 -GKK plan-3 C6 0.020 -GKK plan-3 N2 0.020 +GKK plan-1 C10 0.020 +GKK plan-1 C11 0.020 +GKK plan-1 C12 0.020 +GKK plan-1 C13 0.020 +GKK plan-1 C6 0.020 +GKK plan-1 C7 0.020 +GKK plan-1 C8 0.020 +GKK plan-1 C9 0.020 +GKK plan-1 H10 0.020 +GKK plan-1 H11 0.020 +GKK plan-1 H8 0.020 +GKK plan-1 H9 0.020 +GKK plan-2 C14 0.020 +GKK plan-2 C15 0.020 +GKK plan-2 C16 0.020 +GKK plan-2 C17 0.020 +GKK plan-2 C18 0.020 +GKK plan-2 C19 0.020 +GKK plan-2 C20 0.020 +GKK plan-2 CL1 0.020 +GKK plan-2 H15 0.020 +GKK plan-2 H16 0.020 +GKK plan-2 H20 0.020 +GKK plan-2 N2 0.020 +GKK plan-3 C14 0.020 +GKK plan-3 C4 0.020 +GKK plan-3 C6 0.020 +GKK plan-3 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +GKK ring-1 C2 NO +GKK ring-1 C3 NO +GKK ring-1 C4 NO +GKK ring-1 C5 NO +GKK ring-1 N1 NO +GKK ring-2 C9 YES +GKK ring-2 C10 YES +GKK ring-2 C8 YES +GKK ring-2 C7 YES +GKK ring-2 C12 YES +GKK ring-2 C11 YES +GKK ring-3 C14 YES +GKK ring-3 C15 YES +GKK ring-3 C16 YES +GKK ring-3 C17 YES +GKK ring-3 C19 YES +GKK ring-3 C20 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -GKK SMILES ACDLabs 10.04 FC(F)(F)c1c(cccc1)CN(c2ccc(C#N)c(Cl)c2)C3CCN(C)C3 -GKK SMILES_CANONICAL CACTVS 3.341 CN1CC[C@@H](C1)N(Cc2ccccc2C(F)(F)F)c3ccc(C#N)c(Cl)c3 -GKK SMILES CACTVS 3.341 CN1CC[CH](C1)N(Cc2ccccc2C(F)(F)F)c3ccc(C#N)c(Cl)c3 -GKK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[N@]1CC[C@@H](C1)N(Cc2ccccc2C(F)(F)F)c3ccc(c(c3)Cl)C#N -GKK SMILES "OpenEye OEToolkits" 1.5.0 CN1CCC(C1)N(Cc2ccccc2C(F)(F)F)c3ccc(c(c3)Cl)C#N -GKK InChI InChI 1.03 InChI=1S/C20H19ClF3N3/c1-26-9-8-17(13-26)27(16-7-6-14(11-25)19(21)10-16)12-15-4-2-3-5-18(15)20(22,23)24/h2-7,10,17H,8-9,12-13H2,1H3/t17-/m0/s1 -GKK InChIKey InChI 1.03 HMOAZJHSXXENHE-KRWDZBQOSA-N +GKK SMILES ACDLabs 10.04 "FC(F)(F)c1c(cccc1)CN(c2ccc(C#N)c(Cl)c2)C3CCN(C)C3" +GKK SMILES_CANONICAL CACTVS 3.341 "CN1CC[C@@H](C1)N(Cc2ccccc2C(F)(F)F)c3ccc(C#N)c(Cl)c3" +GKK SMILES CACTVS 3.341 "CN1CC[CH](C1)N(Cc2ccccc2C(F)(F)F)c3ccc(C#N)c(Cl)c3" +GKK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[N@]1CC[C@@H](C1)N(Cc2ccccc2C(F)(F)F)c3ccc(c(c3)Cl)C#N" +GKK SMILES "OpenEye OEToolkits" 1.5.0 "CN1CCC(C1)N(Cc2ccccc2C(F)(F)F)c3ccc(c(c3)Cl)C#N" +GKK InChI InChI 1.03 "InChI=1S/C20H19ClF3N3/c1-26-9-8-17(13-26)27(16-7-6-14(11-25)19(21)10-16)12-15-4-2-3-5-18(15)20(22,23)24/h2-7,10,17H,8-9,12-13H2,1H3/t17-/m0/s1" +GKK InChIKey InChI 1.03 HMOAZJHSXXENHE-KRWDZBQOSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -GKK acedrg 243 "dictionary generator" -GKK acedrg_database 11 "data source" -GKK rdkit 2017.03.2 "Chemoinformatics tool" -GKK refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GKK acedrg 326 "dictionary generator" +GKK acedrg_database 12 "data source" +GKK rdkit 2023.03.3 "Chemoinformatics tool" +GKK servalcat 0.4.120 'optimization tool' diff --git a/g/GTU.cif b/g/GTU.cif index 8a44a3d4f..c261e0cba 100644 --- a/g/GTU.cif +++ b/g/GTU.cif @@ -7,119 +7,169 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -GTU GTU N-[3-[(4R)-2-azanyl-4-prop-1-ynyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide NON-POLYMER 44 28 . +GTU GTU "N-[3-[(4R)-2-azanyl-4-prop-1-ynyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide" NON-POLYMER 44 28 . data_comp_GTU loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -GTU C1 C CSP 0 -17.310 -35.445 -8.906 -GTU C2 C CSP 0 -17.332 -36.622 -8.739 -GTU C3 C CT 0 -17.402 -38.092 -8.599 -GTU C4 C CH2 0 -17.115 -38.740 -9.948 -GTU C5 C CH2 0 -16.751 -40.195 -9.796 -GTU C6 C CR6 0 -15.548 -39.478 -7.829 -GTU N1 N NRD6 0 -16.296 -38.368 -7.661 -GTU N2 N NH1 0 -20.224 -40.490 -5.281 -GTU N3 N NRD6 0 -21.099 -43.041 -3.137 -GTU O1 O O 0 -21.513 -42.272 -5.926 -GTU C7 C CR6 0 -18.788 -38.493 -8.051 -GTU C8 C CR16 0 -18.899 -39.308 -6.919 -GTU C9 C CR6 0 -20.153 -39.667 -6.434 -GTU C10 C C 0 -21.037 -41.551 -5.054 -GTU C11 C CR6 0 -21.334 -41.804 -3.601 -GTU C12 C CR16 0 -21.358 -43.294 -1.841 -GTU C13 C CR6 0 -21.858 -42.331 -0.958 -GTU C14 C CR16 0 -22.095 -41.045 -1.470 -GTU C15 C CR16 0 -21.831 -40.780 -2.805 -GTU F F F 0 -19.933 -37.286 -9.768 -GTU C19 C CR6 0 -19.972 -38.071 -8.664 -GTU N N NH2 0 -14.563 -39.769 -6.983 -GTU O O O2 0 -15.682 -40.382 -8.831 -GTU C C CH3 0 -17.314 -34.004 -9.147 -GTU C18 C CR16 0 -21.219 -38.420 -8.195 -GTU C17 C CR16 0 -21.309 -39.224 -7.069 -GTU C16 C CSP 0 -22.107 -42.684 0.416 -GTU N4 N NSP 0 -22.263 -42.968 1.518 -GTU H1 H H 0 -17.900 -38.657 -10.526 -GTU H2 H H 0 -16.376 -38.264 -10.381 -GTU H3 H H 0 -16.462 -40.556 -10.664 -GTU H4 H H 0 -17.539 -40.705 -9.499 -GTU H5 H H 0 -19.659 -40.296 -4.638 -GTU H6 H H 0 -18.132 -39.612 -6.483 -GTU H7 H H 0 -21.192 -44.164 -1.512 -GTU H8 H H 0 -22.432 -40.367 -0.908 -GTU H9 H H 0 -21.985 -39.925 -3.161 -GTU H10 H H 0 -14.402 -39.241 -6.303 -GTU H11 H H 0 -14.077 -40.487 -7.105 -GTU H12 H H 0 -16.707 -33.569 -8.526 -GTU H13 H H 0 -18.211 -33.656 -9.019 -GTU H14 H H 0 -17.026 -33.826 -10.057 -GTU H15 H H 0 -21.995 -38.116 -8.631 -GTU H16 H H 0 -22.152 -39.470 -6.736 +GTU C1 C1 C CSP 0 -4.103 1.577 -0.746 +GTU C2 C2 C CSP 0 -3.422 0.779 -0.177 +GTU C3 C3 C CT 0 -2.590 -0.210 0.539 +GTU C4 C4 C CH2 0 -2.174 0.438 1.863 +GTU C5 C5 C CH2 0 -3.277 0.565 2.889 +GTU C6 C6 C CR6 0 -4.110 -1.508 1.970 +GTU N1 N1 N N20 0 -3.421 -1.392 0.832 +GTU N2 N2 N NH1 0 2.118 0.081 -1.149 +GTU N3 N3 N N20 0 5.528 0.659 -2.219 +GTU O1 O1 O O 0 3.137 -0.154 -3.185 +GTU C7 C7 C CR6 0 -1.463 -0.584 -0.445 +GTU C8 C8 C CR16 0 -0.156 -0.090 -0.377 +GTU C9 C9 C CR6 0 0.811 -0.473 -1.310 +GTU C10 C10 C C 0 3.201 0.057 -1.979 +GTU C11 C11 C CR6 0 4.554 0.331 -1.357 +GTU C12 C12 C CR16 0 6.748 0.895 -1.740 +GTU C13 C13 C CR6 0 7.066 0.766 -0.386 +GTU C14 C14 C CR16 0 6.059 0.388 0.490 +GTU C15 C15 C CR16 0 4.795 0.147 0.001 +GTU F F1 F F 0 -3.005 -1.947 -1.625 +GTU C19 C16 C CR6 0 -1.755 -1.445 -1.499 +GTU N N4 N NH2 0 -4.886 -2.560 2.193 +GTU O O2 O O 0 -4.081 -0.641 2.976 +GTU C C17 C CH3 0 -4.942 2.554 -1.436 +GTU C18 C18 C CR16 0 -0.826 -1.835 -2.433 +GTU C17 C19 C CR16 0 0.457 -1.341 -2.340 +GTU C16 C20 C CSP 0 8.406 1.023 0.071 +GTU N4 N5 N NSP 0 9.470 1.227 0.433 +GTU H1 H1 H H 0 -1.448 -0.102 2.244 +GTU H2 H2 H H 0 -1.811 1.329 1.667 +GTU H3 H3 H H 0 -3.864 1.321 2.649 +GTU H4 H4 H H 0 -2.885 0.751 3.774 +GTU H5 H5 H H 0 2.212 0.576 -0.437 +GTU H6 H6 H H 0 0.083 0.497 0.310 +GTU H7 H7 H H 0 7.424 1.151 -2.347 +GTU H8 H8 H H 0 6.235 0.291 1.411 +GTU H9 H9 H H 0 4.112 -0.104 0.582 +GTU H10 H10 H H 0 -4.965 -3.184 1.583 +GTU H11 H11 H H 0 -5.323 -2.639 2.949 +GTU H12 H12 H H 0 -5.881 2.376 -1.262 +GTU H13 H13 H H 0 -4.792 2.511 -2.395 +GTU H14 H14 H H 0 -4.736 3.452 -1.131 +GTU H15 H15 H H 0 -1.065 -2.424 -3.122 +GTU H16 H16 H H 0 1.097 -1.608 -2.971 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GTU C1 C(CC[6])(CH3) +GTU C2 C(C[6]C[6a]C[6]N[6])(CC) +GTU C3 C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6])(CC){1|F<1>,1|N<3>,1|O<2>,2|C<3>,3|H<1>} +GTU C4 C[6](C[6]C[6a]N[6]C)(C[6]O[6]HH)(H)2{3|C<3>} +GTU C5 C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<2>,1|C<3>,1|N<2>,1|N<3>} +GTU C6 C[6](N[6]C[6])(O[6]C[6])(NHH){1|C<2>,1|C<3>,1|C<4>,2|H<1>} +GTU N1 N[6](C[6]C[6a]C[6]C)(C[6]O[6]N){1|C<4>,2|C<3>,2|H<1>} +GTU N2 N(C[6a]C[6a]2)(CC[6a]O)(H) +GTU N3 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +GTU O1 O(CC[6a]N) +GTU C7 C[6a](C[6]C[6]N[6]C)(C[6a]C[6a]F)(C[6a]C[6a]H){1|C<4>,1|N<3>,2|C<3>,3|H<1>} +GTU C8 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|C<4>,1|F<1>,1|H<1>,1|N<2>} +GTU C9 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|C<4>,1|H<1>} +GTU C10 C(C[6a]C[6a]N[6a])(NC[6a]H)(O) +GTU C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNO){1|C<3>,2|H<1>} +GTU C12 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +GTU C13 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN){1|C<3>,1|H<1>} +GTU C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +GTU C15 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<2>,1|C<3>} +GTU F F(C[6a]C[6a]2) +GTU C19 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(F){1|C<2>,1|C<3>,1|C<4>,1|N<2>,2|H<1>} +GTU N N(C[6]N[6]O[6])(H)2 +GTU O O[6](C[6]C[6]HH)(C[6]N[6]N){1|C<4>,2|H<1>} +GTU C C(CC)(H)3 +GTU C18 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +GTU C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +GTU C16 C(C[6a]C[6a]2)(N) +GTU N4 N(CC[6a]) +GTU H1 H(C[6]C[6]2H) +GTU H2 H(C[6]C[6]2H) +GTU H3 H(C[6]C[6]O[6]H) +GTU H4 H(C[6]C[6]O[6]H) +GTU H5 H(NC[6a]C) +GTU H6 H(C[6a]C[6a]2) +GTU H7 H(C[6a]C[6a]N[6a]) +GTU H8 H(C[6a]C[6a]2) +GTU H9 H(C[6a]C[6a]2) +GTU H10 H(NC[6]H) +GTU H11 H(NC[6]H) +GTU H12 H(CCHH) +GTU H13 H(CCHH) +GTU H14 H(CCHH) +GTU H15 H(C[6a]C[6a]2) +GTU H16 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -GTU F C19 SINGLE n 1.351 0.0200 1.351 0.0200 -GTU C1 C SINGLE n 1.461 0.0100 1.461 0.0100 -GTU C4 C5 SINGLE n 1.502 0.0118 1.502 0.0118 -GTU C3 C4 SINGLE n 1.517 0.0111 1.517 0.0111 -GTU C1 C2 TRIPLE n 1.189 0.0100 1.189 0.0100 -GTU C5 O SINGLE n 1.450 0.0105 1.450 0.0105 -GTU C19 C18 DOUBLE y 1.374 0.0100 1.374 0.0100 -GTU C7 C19 SINGLE y 1.388 0.0100 1.388 0.0100 -GTU C2 C3 SINGLE n 1.477 0.0100 1.477 0.0100 -GTU C18 C17 SINGLE y 1.385 0.0100 1.385 0.0100 -GTU C3 C7 SINGLE n 1.528 0.0124 1.528 0.0124 -GTU C3 N1 SINGLE n 1.466 0.0158 1.466 0.0158 -GTU C7 C8 DOUBLE y 1.389 0.0100 1.389 0.0100 -GTU C6 O SINGLE n 1.348 0.0194 1.348 0.0194 -GTU C9 C17 DOUBLE y 1.388 0.0100 1.388 0.0100 -GTU C6 N1 DOUBLE n 1.340 0.0200 1.340 0.0200 -GTU C6 N SINGLE n 1.323 0.0200 1.323 0.0200 -GTU C8 C9 SINGLE y 1.388 0.0100 1.388 0.0100 -GTU N2 C9 SINGLE n 1.417 0.0100 1.417 0.0100 -GTU O1 C10 DOUBLE n 1.228 0.0106 1.228 0.0106 -GTU N2 C10 SINGLE n 1.352 0.0123 1.352 0.0123 +GTU F C19 SINGLE n 1.353 0.0200 1.353 0.0200 +GTU C1 C SINGLE n 1.461 0.0100 1.461 0.0100 +GTU C4 C5 SINGLE n 1.506 0.0100 1.506 0.0100 +GTU C3 C4 SINGLE n 1.520 0.0100 1.520 0.0100 +GTU C1 C2 TRIPLE n 1.194 0.0100 1.194 0.0100 +GTU C5 O SINGLE n 1.448 0.0102 1.448 0.0102 +GTU C19 C18 DOUBLE y 1.377 0.0100 1.377 0.0100 +GTU C7 C19 SINGLE y 1.388 0.0100 1.388 0.0100 +GTU C2 C3 SINGLE n 1.476 0.0105 1.476 0.0105 +GTU C18 C17 SINGLE y 1.381 0.0107 1.381 0.0107 +GTU C3 C7 SINGLE n 1.524 0.0123 1.524 0.0123 +GTU C3 N1 SINGLE n 1.465 0.0136 1.465 0.0136 +GTU C7 C8 DOUBLE y 1.390 0.0100 1.390 0.0100 +GTU C6 O SINGLE n 1.316 0.0200 1.316 0.0200 +GTU C9 C17 DOUBLE y 1.389 0.0105 1.389 0.0105 +GTU C6 N1 DOUBLE n 1.322 0.0200 1.322 0.0200 +GTU C6 N SINGLE n 1.322 0.0152 1.322 0.0152 +GTU C8 C9 SINGLE y 1.391 0.0100 1.391 0.0100 +GTU N2 C9 SINGLE n 1.417 0.0100 1.417 0.0100 +GTU O1 C10 DOUBLE n 1.224 0.0100 1.224 0.0100 +GTU N2 C10 SINGLE n 1.350 0.0115 1.350 0.0115 GTU C10 C11 SINGLE n 1.503 0.0100 1.503 0.0100 -GTU N3 C11 DOUBLE y 1.338 0.0100 1.338 0.0100 +GTU N3 C11 DOUBLE y 1.338 0.0100 1.338 0.0100 GTU C11 C15 SINGLE y 1.385 0.0100 1.385 0.0100 -GTU N3 C12 SINGLE y 1.338 0.0130 1.338 0.0130 -GTU C14 C15 DOUBLE y 1.383 0.0120 1.383 0.0120 -GTU C12 C13 DOUBLE y 1.395 0.0100 1.395 0.0100 -GTU C13 C14 SINGLE y 1.399 0.0124 1.399 0.0124 -GTU C13 C16 SINGLE n 1.440 0.0102 1.440 0.0102 -GTU C16 N4 TRIPLE n 1.149 0.0200 1.149 0.0200 -GTU C4 H1 SINGLE n 1.089 0.0100 0.980 0.0154 -GTU C4 H2 SINGLE n 1.089 0.0100 0.980 0.0154 -GTU C5 H3 SINGLE n 1.089 0.0100 0.984 0.0137 -GTU C5 H4 SINGLE n 1.089 0.0100 0.984 0.0137 -GTU N2 H5 SINGLE n 1.016 0.0100 0.876 0.0200 -GTU C8 H6 SINGLE n 1.082 0.0130 0.934 0.0100 -GTU C12 H7 SINGLE n 1.082 0.0130 0.945 0.0109 -GTU C14 H8 SINGLE n 1.082 0.0130 0.943 0.0178 -GTU C15 H9 SINGLE n 1.082 0.0130 0.939 0.0148 -GTU N H10 SINGLE n 1.016 0.0100 0.875 0.0200 -GTU N H11 SINGLE n 1.016 0.0100 0.875 0.0200 -GTU C H12 SINGLE n 1.089 0.0100 0.971 0.0200 -GTU C H13 SINGLE n 1.089 0.0100 0.971 0.0200 -GTU C H14 SINGLE n 1.089 0.0100 0.971 0.0200 -GTU C18 H15 SINGLE n 1.082 0.0130 0.941 0.0167 -GTU C17 H16 SINGLE n 1.082 0.0130 0.939 0.0128 +GTU N3 C12 SINGLE y 1.330 0.0100 1.330 0.0100 +GTU C14 C15 DOUBLE y 1.377 0.0100 1.377 0.0100 +GTU C12 C13 DOUBLE y 1.399 0.0107 1.399 0.0107 +GTU C13 C14 SINGLE y 1.390 0.0100 1.390 0.0100 +GTU C13 C16 SINGLE n 1.438 0.0100 1.438 0.0100 +GTU C16 N4 TRIPLE n 1.143 0.0104 1.143 0.0104 +GTU C4 H1 SINGLE n 1.092 0.0100 0.981 0.0162 +GTU C4 H2 SINGLE n 1.092 0.0100 0.981 0.0162 +GTU C5 H3 SINGLE n 1.092 0.0100 0.986 0.0150 +GTU C5 H4 SINGLE n 1.092 0.0100 0.986 0.0150 +GTU N2 H5 SINGLE n 1.013 0.0120 0.873 0.0200 +GTU C8 H6 SINGLE n 1.085 0.0150 0.936 0.0100 +GTU C12 H7 SINGLE n 1.085 0.0150 0.944 0.0108 +GTU C14 H8 SINGLE n 1.085 0.0150 0.943 0.0163 +GTU C15 H9 SINGLE n 1.085 0.0150 0.933 0.0200 +GTU N H10 SINGLE n 1.013 0.0120 0.875 0.0200 +GTU N H11 SINGLE n 1.013 0.0120 0.875 0.0200 +GTU C H12 SINGLE n 1.092 0.0100 0.971 0.0200 +GTU C H13 SINGLE n 1.092 0.0100 0.971 0.0200 +GTU C H14 SINGLE n 1.092 0.0100 0.971 0.0200 +GTU C18 H15 SINGLE n 1.085 0.0150 0.938 0.0142 +GTU C17 H16 SINGLE n 1.085 0.0150 0.940 0.0138 loop_ _chem_comp_angle.comp_id @@ -128,81 +178,81 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -GTU C C1 C2 178.169 1.50 -GTU C1 C2 C3 176.950 1.93 -GTU C4 C3 C2 109.549 1.94 -GTU C4 C3 C7 112.164 2.36 -GTU C4 C3 N1 112.961 3.00 -GTU C2 C3 C7 109.012 1.50 -GTU C2 C3 N1 109.471 3.00 -GTU C7 C3 N1 110.460 2.74 -GTU C5 C4 C3 111.124 1.57 -GTU C5 C4 H1 109.927 1.50 -GTU C5 C4 H2 109.927 1.50 -GTU C3 C4 H1 109.213 1.50 -GTU C3 C4 H2 109.213 1.50 -GTU H1 C4 H2 108.019 1.50 -GTU C4 C5 O 111.066 1.50 -GTU C4 C5 H3 109.621 1.50 -GTU C4 C5 H4 109.621 1.50 -GTU O C5 H3 108.759 1.50 -GTU O C5 H4 108.759 1.50 -GTU H3 C5 H4 108.090 1.50 -GTU O C6 N1 127.326 2.43 -GTU O C6 N 112.583 1.72 -GTU N1 C6 N 120.092 1.93 -GTU C3 N1 C6 118.328 2.71 -GTU C9 N2 C10 128.122 1.50 -GTU C9 N2 H5 116.320 1.66 -GTU C10 N2 H5 115.558 1.81 -GTU C11 N3 C12 117.532 1.50 -GTU C19 C7 C3 120.542 1.77 -GTU C19 C7 C8 118.915 1.66 -GTU C3 C7 C8 120.542 1.77 -GTU C7 C8 C9 119.303 1.50 -GTU C7 C8 H6 120.063 1.50 -GTU C9 C8 H6 120.634 1.50 -GTU C17 C9 C8 120.147 2.01 -GTU C17 C9 N2 119.774 2.93 -GTU C8 C9 N2 120.080 3.00 -GTU O1 C10 N2 125.177 1.50 -GTU O1 C10 C11 121.024 1.50 -GTU N2 C10 C11 113.799 1.50 -GTU C10 C11 N3 117.075 1.50 -GTU C10 C11 C15 119.732 1.50 -GTU N3 C11 C15 123.193 1.50 -GTU N3 C12 C13 123.009 1.50 -GTU N3 C12 H7 118.421 1.50 -GTU C13 C12 H7 118.570 1.50 -GTU C12 C13 C14 117.629 1.50 -GTU C12 C13 C16 119.486 3.00 -GTU C14 C13 C16 122.884 1.50 -GTU C15 C14 C13 119.753 1.50 -GTU C15 C14 H8 120.178 1.50 -GTU C13 C14 H8 120.069 1.50 -GTU C11 C15 C14 118.884 1.50 -GTU C11 C15 H9 120.720 1.50 -GTU C14 C15 H9 120.395 1.50 -GTU F C19 C18 117.947 1.50 -GTU F C19 C7 119.285 1.50 -GTU C18 C19 C7 122.768 1.50 -GTU C6 N H10 119.889 1.50 -GTU C6 N H11 119.889 1.50 -GTU H10 N H11 120.221 2.14 -GTU C5 O C6 119.296 2.75 -GTU C1 C H12 109.471 1.50 -GTU C1 C H13 109.471 1.50 -GTU C1 C H14 109.471 1.50 -GTU H12 C H13 109.163 2.69 -GTU H12 C H14 109.163 2.69 -GTU H13 C H14 109.163 2.69 -GTU C19 C18 C17 118.676 1.50 -GTU C19 C18 H15 120.520 1.50 -GTU C17 C18 H15 120.804 1.50 -GTU C18 C17 C9 120.192 1.50 -GTU C18 C17 H16 119.874 1.50 -GTU C9 C17 H16 119.935 1.50 -GTU C13 C16 N4 177.968 1.50 +GTU C C1 C2 180.000 3.00 +GTU C1 C2 C3 180.000 3.00 +GTU C4 C3 C2 109.580 3.00 +GTU C4 C3 C7 109.045 3.00 +GTU C4 C3 N1 111.943 3.00 +GTU C2 C3 C7 109.240 3.00 +GTU C2 C3 N1 109.179 1.54 +GTU C7 C3 N1 110.843 3.00 +GTU C5 C4 C3 111.120 2.93 +GTU C5 C4 H1 109.957 1.50 +GTU C5 C4 H2 109.957 1.50 +GTU C3 C4 H1 108.650 1.72 +GTU C3 C4 H2 108.650 1.72 +GTU H1 C4 H2 108.371 1.50 +GTU C4 C5 O 111.232 1.55 +GTU C4 C5 H3 109.523 1.50 +GTU C4 C5 H4 109.523 1.50 +GTU O C5 H3 108.853 1.79 +GTU O C5 H4 108.853 1.79 +GTU H3 C5 H4 108.107 1.50 +GTU O C6 N1 127.450 3.00 +GTU O C6 N 112.331 2.83 +GTU N1 C6 N 120.220 3.00 +GTU C3 N1 C6 118.677 3.00 +GTU C9 N2 C10 127.949 1.50 +GTU C9 N2 H5 116.376 3.00 +GTU C10 N2 H5 115.675 3.00 +GTU C11 N3 C12 116.859 1.50 +GTU C19 C7 C3 120.529 2.41 +GTU C19 C7 C8 118.942 2.58 +GTU C3 C7 C8 120.529 2.41 +GTU C7 C8 C9 119.270 1.50 +GTU C7 C8 H6 120.302 1.50 +GTU C9 C8 H6 120.428 1.50 +GTU C17 C9 C8 119.954 3.00 +GTU C17 C9 N2 119.864 3.00 +GTU C8 C9 N2 120.182 3.00 +GTU O1 C10 N2 125.063 1.50 +GTU O1 C10 C11 120.979 1.50 +GTU N2 C10 C11 113.958 1.50 +GTU C10 C11 N3 117.154 1.50 +GTU C10 C11 C15 119.691 1.50 +GTU N3 C11 C15 123.154 1.50 +GTU N3 C12 C13 122.636 1.50 +GTU N3 C12 H7 118.344 1.50 +GTU C13 C12 H7 119.020 1.50 +GTU C12 C13 C14 118.749 1.50 +GTU C12 C13 C16 119.964 1.50 +GTU C14 C13 C16 121.287 1.50 +GTU C15 C14 C13 119.826 1.50 +GTU C15 C14 H8 119.812 1.50 +GTU C13 C14 H8 120.362 1.50 +GTU C11 C15 C14 118.775 1.50 +GTU C11 C15 H9 120.715 1.50 +GTU C14 C15 H9 120.510 1.50 +GTU F C19 C18 117.967 1.50 +GTU F C19 C7 119.082 1.50 +GTU C18 C19 C7 122.951 1.50 +GTU C6 N H10 119.882 2.84 +GTU C6 N H11 119.882 2.84 +GTU H10 N H11 120.237 3.00 +GTU C5 O C6 119.134 3.00 +GTU C1 C H12 110.742 3.00 +GTU C1 C H13 110.742 3.00 +GTU C1 C H14 110.742 3.00 +GTU H12 C H13 108.952 3.00 +GTU H12 C H14 108.952 3.00 +GTU H13 C H14 108.952 3.00 +GTU C19 C18 C17 118.684 1.50 +GTU C19 C18 H15 120.422 1.50 +GTU C17 C18 H15 120.895 1.50 +GTU C18 C17 C9 120.204 1.50 +GTU C18 C17 H16 119.905 1.50 +GTU C9 C17 H16 119.887 1.50 +GTU C13 C16 N4 180.000 3.00 loop_ _chem_comp_tor.comp_id @@ -214,32 +264,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -GTU other_tor_1 C C1 C2 C3 180.000 10.0 1 -GTU sp3_sp3_22 C2 C1 C H12 180.000 10.0 3 -GTU const_39 C19 C7 C8 C9 0.000 10.0 2 -GTU const_22 F C19 C7 C3 0.000 10.0 2 -GTU const_36 C7 C8 C9 N2 180.000 10.0 2 -GTU const_32 C18 C17 C9 N2 180.000 10.0 2 -GTU sp2_sp2_20 O1 C10 C11 N3 180.000 5.0 2 -GTU const_sp2_sp2_5 C10 C11 C15 C14 180.000 5.0 2 -GTU const_16 N3 C12 C13 C16 180.000 10.0 2 -GTU const_13 C16 C13 C14 C15 180.000 10.0 2 -GTU other_tor_2 N4 C16 C13 C12 90.000 10.0 1 -GTU const_sp2_sp2_7 C13 C14 C15 C11 0.000 5.0 2 -GTU const_24 C17 C18 C19 F 180.000 10.0 2 -GTU const_27 C9 C17 C18 C19 0.000 10.0 2 -GTU sp2_sp3_2 C19 C7 C3 C2 -90.000 10.0 6 -GTU sp3_sp3_4 C2 C3 C4 C5 -60.000 10.0 3 -GTU sp2_sp3_8 C6 N1 C3 C2 120.000 10.0 6 -GTU sp3_sp3_10 C3 C4 C5 O -60.000 10.0 3 -GTU sp3_sp3_19 C4 C5 O C6 60.000 10.0 3 -GTU sp2_sp2_5 O C6 N H10 180.000 5.0 2 -GTU sp2_sp2_2 N C6 O C5 180.000 5.0 2 -GTU sp2_sp2_4 N C6 N1 C3 180.000 5.0 2 -GTU sp2_sp2_9 C17 C9 N2 C10 180.000 5.0 2 -GTU sp2_sp2_15 O1 C10 N2 C9 0.000 5.0 2 -GTU const_sp2_sp2_2 C10 C11 N3 C12 180.000 5.0 2 -GTU const_43 C13 C12 N3 C11 0.000 10.0 2 +GTU const_0 C19 C7 C8 C9 0.000 0.0 1 +GTU const_1 F C19 C7 C3 0.000 0.0 1 +GTU const_2 C7 C8 C9 N2 180.000 0.0 1 +GTU const_3 C18 C17 C9 N2 180.000 0.0 1 +GTU sp2_sp2_1 O1 C10 C11 N3 180.000 5.0 2 +GTU const_4 C10 C11 C15 C14 180.000 0.0 1 +GTU const_5 N3 C12 C13 C16 180.000 0.0 1 +GTU const_6 C16 C13 C14 C15 180.000 0.0 1 +GTU const_7 C13 C14 C15 C11 0.000 0.0 1 +GTU const_8 C17 C18 C19 F 180.000 0.0 1 +GTU const_9 C9 C17 C18 C19 0.000 0.0 1 +GTU sp2_sp3_1 C19 C7 C3 C2 -90.000 20.0 6 +GTU sp3_sp3_1 C2 C3 C4 C5 -60.000 10.0 3 +GTU sp2_sp3_2 C6 N1 C3 C2 120.000 20.0 6 +GTU sp3_sp3_2 C3 C4 C5 O -60.000 10.0 3 +GTU sp2_sp3_3 C4 C5 O C6 60.000 20.0 3 +GTU sp2_sp2_2 O C6 N H10 180.000 5.0 2 +GTU sp2_sp2_3 N C6 O C5 180.000 5.0 1 +GTU sp2_sp2_4 N C6 N1 C3 180.000 5.0 1 +GTU sp2_sp2_5 C17 C9 N2 C10 180.000 5.0 2 +GTU sp2_sp2_6 O1 C10 N2 C9 0.000 5.0 2 +GTU const_10 C10 C11 N3 C12 180.000 0.0 1 +GTU const_11 C13 C12 N3 C11 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -259,15 +306,15 @@ _chem_comp_plane_atom.dist_esd GTU plan-1 C17 0.020 GTU plan-1 C18 0.020 GTU plan-1 C19 0.020 -GTU plan-1 C3 0.020 -GTU plan-1 C7 0.020 -GTU plan-1 C8 0.020 -GTU plan-1 C9 0.020 -GTU plan-1 F 0.020 +GTU plan-1 C3 0.020 +GTU plan-1 C7 0.020 +GTU plan-1 C8 0.020 +GTU plan-1 C9 0.020 +GTU plan-1 F 0.020 GTU plan-1 H15 0.020 GTU plan-1 H16 0.020 -GTU plan-1 H6 0.020 -GTU plan-1 N2 0.020 +GTU plan-1 H6 0.020 +GTU plan-1 N2 0.020 GTU plan-2 C10 0.020 GTU plan-2 C11 0.020 GTU plan-2 C12 0.020 @@ -275,26 +322,50 @@ GTU plan-2 C13 0.020 GTU plan-2 C14 0.020 GTU plan-2 C15 0.020 GTU plan-2 C16 0.020 -GTU plan-2 H7 0.020 -GTU plan-2 H8 0.020 -GTU plan-2 H9 0.020 -GTU plan-2 N3 0.020 -GTU plan-3 C6 0.020 -GTU plan-3 N 0.020 -GTU plan-3 N1 0.020 -GTU plan-3 O 0.020 +GTU plan-2 H7 0.020 +GTU plan-2 H8 0.020 +GTU plan-2 H9 0.020 +GTU plan-2 N3 0.020 +GTU plan-3 C6 0.020 +GTU plan-3 N 0.020 +GTU plan-3 N1 0.020 +GTU plan-3 O 0.020 GTU plan-4 C10 0.020 -GTU plan-4 C9 0.020 -GTU plan-4 H5 0.020 -GTU plan-4 N2 0.020 +GTU plan-4 C9 0.020 +GTU plan-4 H5 0.020 +GTU plan-4 N2 0.020 GTU plan-5 C10 0.020 GTU plan-5 C11 0.020 -GTU plan-5 N2 0.020 -GTU plan-5 O1 0.020 -GTU plan-6 C6 0.020 +GTU plan-5 N2 0.020 +GTU plan-5 O1 0.020 +GTU plan-6 C6 0.020 GTU plan-6 H10 0.020 GTU plan-6 H11 0.020 -GTU plan-6 N 0.020 +GTU plan-6 N 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +GTU ring-1 C7 YES +GTU ring-1 C8 YES +GTU ring-1 C9 YES +GTU ring-1 C19 YES +GTU ring-1 C18 YES +GTU ring-1 C17 YES +GTU ring-2 N3 YES +GTU ring-2 C11 YES +GTU ring-2 C12 YES +GTU ring-2 C13 YES +GTU ring-2 C14 YES +GTU ring-2 C15 YES +GTU ring-3 C3 NO +GTU ring-3 C4 NO +GTU ring-3 C5 NO +GTU ring-3 C6 NO +GTU ring-3 N1 NO +GTU ring-3 O NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -302,19 +373,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -GTU InChI InChI 1.03 InChI=1S/C20H16FN5O2/c1-2-7-20(8-9-28-19(23)26-20)15-10-14(4-5-16(15)21)25-18(27)17-6-3-13(11-22)12-24-17/h3-6,10,12H,8-9H2,1H3,(H2,23,26)(H,25,27)/t20-/m0/s1 -GTU InChIKey InChI 1.03 DWCWSXLKLMTBSD-FQEVSTJZSA-N -GTU SMILES_CANONICAL CACTVS 3.385 CC#C[C@]1(CCOC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F -GTU SMILES CACTVS 3.385 CC#C[C]1(CCOC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F -GTU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC#C[C@]1(CCOC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N -GTU SMILES "OpenEye OEToolkits" 2.0.7 CC#CC1(CCOC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N +GTU InChI InChI 1.03 "InChI=1S/C20H16FN5O2/c1-2-7-20(8-9-28-19(23)26-20)15-10-14(4-5-16(15)21)25-18(27)17-6-3-13(11-22)12-24-17/h3-6,10,12H,8-9H2,1H3,(H2,23,26)(H,25,27)/t20-/m0/s1" +GTU InChIKey InChI 1.03 DWCWSXLKLMTBSD-FQEVSTJZSA-N +GTU SMILES_CANONICAL CACTVS 3.385 "CC#C[C@]1(CCOC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F" +GTU SMILES CACTVS 3.385 "CC#C[C]1(CCOC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F" +GTU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC#C[C@]1(CCOC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N" +GTU SMILES "OpenEye OEToolkits" 2.0.7 "CC#CC1(CCOC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -GTU acedrg 243 "dictionary generator" -GTU acedrg_database 11 "data source" -GTU rdkit 2017.03.2 "Chemoinformatics tool" -GTU refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GTU acedrg 326 "dictionary generator" +GTU acedrg_database 12 "data source" +GTU rdkit 2023.03.3 "Chemoinformatics tool" +GTU servalcat 0.4.120 'optimization tool' diff --git a/g/GUC.cif b/g/GUC.cif index 1347504ea..75823855c 100644 --- a/g/GUC.cif +++ b/g/GUC.cif @@ -7,132 +7,188 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -GUC GUC N-[3-[(3S)-1-azanyl-5-fluoranyl-3-methyl-4H-2,6-naphthyridin-3-yl]-4-fluoranyl-phenyl]-5-cyano-3-methyl-pyridine-2-carboxamide NON-POLYMER 50 32 . +GUC GUC "N-[3-[(3S)-1-azanyl-5-fluoranyl-3-methyl-4H-2,6-naphthyridin-3-yl]-4-fluoranyl-phenyl]-5-cyano-3-methyl-pyridine-2-carboxamide" NON-POLYMER 50 32 . data_comp_GUC loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -GUC C1 C CH3 0 22.246 44.361 -4.686 -GUC C2 C CR6 0 21.751 43.324 -3.704 -GUC C3 C CR16 0 21.914 43.563 -2.339 -GUC C4 C CR6 0 21.469 42.630 -1.402 -GUC C5 C CR16 0 20.865 41.464 -1.871 -GUC C6 C CR6 0 21.120 42.102 -4.098 -GUC N1 N NRD6 0 20.698 41.208 -3.182 -GUC N2 N NH1 0 19.914 40.792 -5.736 -GUC N3 N NRD6 0 16.189 42.997 -11.061 -GUC C7 C C 0 20.887 41.723 -5.543 -GUC C8 C CR6 0 19.666 39.998 -6.888 -GUC C9 C CR16 0 20.721 39.476 -7.631 -GUC C10 C CR16 0 20.467 38.708 -8.756 -GUC C11 C CR6 0 19.161 38.464 -9.115 -GUC C12 C CR6 0 18.072 38.968 -8.396 -GUC C13 C CR16 0 18.349 39.744 -7.264 -GUC C14 C CT 0 16.615 38.677 -8.825 -GUC C15 C CH3 0 16.366 37.171 -8.901 -GUC N6 N NSP 0 21.625 43.072 1.145 -GUC C23 C CSP 0 21.617 42.837 0.015 -GUC O O O 0 21.565 42.206 -6.447 -GUC F1 F F 0 18.974 37.707 -10.221 -GUC N5 N NRD6 0 15.626 39.167 -7.834 -GUC C22 C CR6 0 15.076 40.382 -7.912 -GUC N4 N NH2 0 14.181 40.716 -6.988 -GUC C18 C CR66 0 15.431 41.322 -8.962 -GUC C19 C CR16 0 15.212 42.728 -8.890 -GUC C20 C CR16 0 15.607 43.505 -9.962 -GUC C21 C CR6 0 16.408 41.673 -11.143 -GUC F2 F F 0 16.994 41.223 -12.267 -GUC C17 C CR66 0 16.048 40.793 -10.105 -GUC C16 C CH2 0 16.284 39.307 -10.191 -GUC H1 H H 0 22.520 45.164 -4.214 -GUC H2 H H 0 21.538 44.589 -5.310 -GUC H3 H H 0 23.007 44.011 -5.178 -GUC H4 H H 0 22.327 44.361 -2.050 -GUC H5 H H 0 20.561 40.826 -1.244 -GUC H6 H H 0 19.364 40.669 -5.063 -GUC H7 H H 0 21.607 39.650 -7.377 -GUC H8 H H 0 21.175 38.353 -9.265 -GUC H9 H H 0 17.653 40.098 -6.754 -GUC H10 H H 0 16.825 36.729 -8.173 -GUC H11 H H 0 16.692 36.827 -9.745 -GUC H12 H H 0 15.416 36.994 -8.835 -GUC H13 H H 0 14.359 40.578 -6.146 -GUC H14 H H 0 13.423 41.070 -7.232 -GUC H15 H H 0 14.805 43.108 -8.131 -GUC H16 H H 0 15.460 44.428 -9.919 -GUC H17 H H 0 15.481 38.883 -10.550 -GUC H18 H H 0 17.012 39.132 -10.817 +GUC C1 C1 C CH3 0 22.464 44.241 -4.512 +GUC C2 C2 C CR6 0 21.787 43.242 -3.605 +GUC C3 C3 C CR16 0 21.796 43.493 -2.236 +GUC C4 C4 C CR6 0 21.173 42.619 -1.349 +GUC C5 C5 C CR16 0 20.535 41.503 -1.893 +GUC C6 C6 C CR6 0 21.084 42.114 -4.058 +GUC N1 N1 N N20 0 20.505 41.251 -3.199 +GUC N2 N2 N NH1 0 19.965 40.876 -5.804 +GUC N3 N3 N N20 0 16.145 42.903 -11.174 +GUC C7 C7 C C 0 21.010 41.697 -5.511 +GUC C8 C8 C CR6 0 19.734 40.058 -6.948 +GUC C9 C9 C CR16 0 20.761 39.599 -7.765 +GUC C10 C10 C CR16 0 20.481 38.824 -8.867 +GUC C11 C11 C CR6 0 19.169 38.549 -9.171 +GUC C12 C12 C CR6 0 18.091 39.007 -8.407 +GUC C13 C13 C CR16 0 18.409 39.782 -7.286 +GUC C14 C14 C CT 0 16.609 38.710 -8.737 +GUC C15 C15 C CH3 0 16.323 37.213 -8.635 +GUC N6 N4 N NSP 0 21.180 43.019 1.205 +GUC C23 C16 C CSP 0 21.177 42.842 0.076 +GUC O O1 O O 0 21.829 42.082 -6.337 +GUC F1 F1 F F 0 18.958 37.791 -10.276 +GUC N5 N5 N N20 0 15.615 39.246 -7.756 +GUC C22 C17 C CR6 0 15.049 40.459 -7.869 +GUC N4 N6 N NH2 0 14.233 40.794 -6.876 +GUC C18 C18 C CR66 0 15.383 41.365 -8.997 +GUC C19 C19 C CR16 0 15.220 42.756 -8.986 +GUC C20 C20 C CR16 0 15.603 43.473 -10.096 +GUC C21 C21 C CR6 0 16.327 41.580 -11.192 +GUC F2 F2 F F 0 16.877 41.067 -12.307 +GUC C17 C22 C CR66 0 15.985 40.770 -10.109 +GUC C16 C23 C CH2 0 16.158 39.275 -10.111 +GUC H1 H1 H H 0 22.712 45.046 -4.026 +GUC H2 H2 H H 0 21.859 44.489 -5.231 +GUC H3 H3 H H 0 23.265 43.844 -4.893 +GUC H4 H4 H H 0 22.238 44.260 -1.906 +GUC H5 H5 H H 0 20.106 40.896 -1.311 +GUC H6 H6 H H 0 19.343 40.844 -5.187 +GUC H7 H7 H H 0 21.656 39.779 -7.542 +GUC H8 H8 H H 0 21.171 38.494 -9.410 +GUC H9 H9 H H 0 17.725 40.114 -6.742 +GUC H10 H10 H H 0 16.591 36.895 -7.759 +GUC H11 H11 H H 0 16.823 36.736 -9.315 +GUC H12 H12 H H 0 15.374 37.048 -8.760 +GUC H13 H13 H H 0 14.086 40.232 -6.223 +GUC H14 H14 H H 0 13.822 41.561 -6.869 +GUC H15 H15 H H 0 14.841 43.180 -8.244 +GUC H16 H16 H H 0 15.479 44.403 -10.096 +GUC H17 H17 H H 0 16.812 39.031 -10.794 +GUC H18 H18 H H 0 15.305 38.870 -10.370 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GUC C1 C(C[6a]C[6a]2)(H)3 +GUC C2 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(CH3){1|C<2>,1|C<3>} +GUC C3 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|N<2>} +GUC C4 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN){1|C<3>,1|C<4>} +GUC C5 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +GUC C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CNO){1|C<3>,2|H<1>} +GUC N1 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|C<4>} +GUC N2 N(C[6a]C[6a]2)(CC[6a]O)(H) +GUC N3 N[6a](C[6a]C[6,6a]F)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>} +GUC C7 C(C[6a]C[6a]N[6a])(NC[6a]H)(O) +GUC C8 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|C<4>,1|H<1>} +GUC C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +GUC C10 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +GUC C11 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(F){1|C<3>,1|N<2>,2|C<4>,2|H<1>} +GUC C12 C[6a](C[6]C[6]N[6]C)(C[6a]C[6a]F)(C[6a]C[6a]H){1|N<3>,3|C<3>,3|H<1>} +GUC C13 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>,1|N<2>,2|C<4>} +GUC C14 C[6](C[6]C[6,6a]HH)(C[6a]C[6a]2)(N[6]C[6])(CH3){1|F<1>,1|H<1>,1|N<3>,4|C<3>} +GUC C15 C(C[6]C[6a]C[6]N[6])(H)3 +GUC N6 N(CC[6a]) +GUC C23 C(C[6a]C[6a]2)(N) +GUC O O(CC[6a]N) +GUC F1 F(C[6a]C[6a]2) +GUC N5 N[6](C[6]C[6a]C[6]C)(C[6]C[6,6a]N){2|H<1>,4|C<3>} +GUC C22 C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(NHH){1|H<1>,2|C<4>,3|C<3>} +GUC N4 N(C[6]C[6,6a]N[6])(H)2 +GUC C18 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(C[6]N[6]N){1|C<4>,1|F<1>,1|N<2>,3|H<1>} +GUC C19 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]N[6a]H)(H){1|C<3>,1|C<4>,1|N<2>,1|N<3>} +GUC C20 C[6a](C[6a]C[6,6a]H)(N[6a]C[6a])(H){1|F<1>,2|C<3>} +GUC C21 C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a])(F){1|C<4>,2|C<3>,3|H<1>} +GUC F2 F(C[6a]C[6,6a]N[6a]) +GUC C17 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]N[6a]F)(C[6]C[6]HH){1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|C<3>} +GUC C16 C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]C)(H)2{1|F<1>,1|N<2>,4|C<3>} +GUC H1 H(CC[6a]HH) +GUC H2 H(CC[6a]HH) +GUC H3 H(CC[6a]HH) +GUC H4 H(C[6a]C[6a]2) +GUC H5 H(C[6a]C[6a]N[6a]) +GUC H6 H(NC[6a]C) +GUC H7 H(C[6a]C[6a]2) +GUC H8 H(C[6a]C[6a]2) +GUC H9 H(C[6a]C[6a]2) +GUC H10 H(CC[6]HH) +GUC H11 H(CC[6]HH) +GUC H12 H(CC[6]HH) +GUC H13 H(NC[6]H) +GUC H14 H(NC[6]H) +GUC H15 H(C[6a]C[6,6a]C[6a]) +GUC H16 H(C[6a]C[6a]N[6a]) +GUC H17 H(C[6]C[6,6a]C[6]H) +GUC H18 H(C[6]C[6,6a]C[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -GUC C21 F2 SINGLE n 1.345 0.0108 1.345 0.0108 -GUC C11 F1 SINGLE n 1.351 0.0200 1.351 0.0200 -GUC N3 C21 DOUBLE y 1.334 0.0126 1.334 0.0126 -GUC C21 C17 SINGLE y 1.386 0.0200 1.386 0.0200 -GUC C17 C16 SINGLE n 1.503 0.0100 1.503 0.0100 -GUC C14 C16 SINGLE n 1.523 0.0155 1.523 0.0155 -GUC N3 C20 SINGLE y 1.335 0.0118 1.335 0.0118 -GUC C18 C17 DOUBLE y 1.400 0.0100 1.400 0.0100 -GUC C10 C11 SINGLE y 1.374 0.0100 1.374 0.0100 -GUC C11 C12 DOUBLE y 1.388 0.0100 1.388 0.0100 -GUC C14 C15 SINGLE n 1.523 0.0105 1.523 0.0105 -GUC C9 C10 DOUBLE y 1.385 0.0100 1.385 0.0100 -GUC C12 C14 SINGLE n 1.533 0.0100 1.533 0.0100 -GUC C14 N5 SINGLE n 1.466 0.0158 1.466 0.0158 -GUC C19 C20 DOUBLE y 1.378 0.0116 1.378 0.0116 -GUC C12 C13 SINGLE y 1.388 0.0100 1.388 0.0100 -GUC C18 C19 SINGLE y 1.421 0.0163 1.421 0.0163 -GUC C22 C18 SINGLE n 1.445 0.0193 1.445 0.0193 -GUC C8 C9 SINGLE y 1.388 0.0100 1.388 0.0100 -GUC N5 C22 DOUBLE n 1.319 0.0200 1.319 0.0200 -GUC C22 N4 SINGLE n 1.328 0.0120 1.328 0.0120 -GUC C8 C13 DOUBLE y 1.388 0.0100 1.388 0.0100 -GUC N2 C8 SINGLE n 1.417 0.0100 1.417 0.0100 -GUC C7 O DOUBLE n 1.228 0.0106 1.228 0.0106 -GUC N2 C7 SINGLE n 1.352 0.0123 1.352 0.0123 -GUC C6 C7 SINGLE n 1.504 0.0100 1.504 0.0100 -GUC C1 C2 SINGLE n 1.508 0.0100 1.508 0.0100 -GUC C2 C6 DOUBLE y 1.400 0.0153 1.400 0.0153 -GUC C6 N1 SINGLE y 1.339 0.0100 1.339 0.0100 -GUC C2 C3 SINGLE y 1.392 0.0100 1.392 0.0100 -GUC C5 N1 DOUBLE y 1.338 0.0130 1.338 0.0130 -GUC C3 C4 DOUBLE y 1.396 0.0114 1.396 0.0114 -GUC C4 C5 SINGLE y 1.395 0.0100 1.395 0.0100 -GUC C4 C23 SINGLE n 1.440 0.0102 1.440 0.0102 -GUC N6 C23 TRIPLE n 1.149 0.0200 1.149 0.0200 -GUC C1 H1 SINGLE n 1.089 0.0100 0.971 0.0135 -GUC C1 H2 SINGLE n 1.089 0.0100 0.971 0.0135 -GUC C1 H3 SINGLE n 1.089 0.0100 0.971 0.0135 -GUC C3 H4 SINGLE n 1.082 0.0130 0.944 0.0123 -GUC C5 H5 SINGLE n 1.082 0.0130 0.945 0.0109 -GUC N2 H6 SINGLE n 1.016 0.0100 0.876 0.0200 -GUC C9 H7 SINGLE n 1.082 0.0130 0.939 0.0128 -GUC C10 H8 SINGLE n 1.082 0.0130 0.941 0.0167 -GUC C13 H9 SINGLE n 1.082 0.0130 0.934 0.0100 -GUC C15 H10 SINGLE n 1.089 0.0100 0.968 0.0100 -GUC C15 H11 SINGLE n 1.089 0.0100 0.968 0.0100 -GUC C15 H12 SINGLE n 1.089 0.0100 0.968 0.0100 -GUC N4 H13 SINGLE n 1.016 0.0100 0.872 0.0200 -GUC N4 H14 SINGLE n 1.016 0.0100 0.872 0.0200 -GUC C19 H15 SINGLE n 1.082 0.0130 0.941 0.0170 -GUC C20 H16 SINGLE n 1.082 0.0130 0.936 0.0100 -GUC C16 H17 SINGLE n 1.089 0.0100 0.977 0.0100 -GUC C16 H18 SINGLE n 1.089 0.0100 0.977 0.0100 +GUC C21 F2 SINGLE n 1.345 0.0119 1.345 0.0119 +GUC C11 F1 SINGLE n 1.353 0.0200 1.353 0.0200 +GUC N3 C21 DOUBLE y 1.333 0.0152 1.333 0.0152 +GUC C21 C17 SINGLE y 1.388 0.0200 1.388 0.0200 +GUC C17 C16 SINGLE n 1.502 0.0100 1.502 0.0100 +GUC C14 C16 SINGLE n 1.544 0.0100 1.544 0.0100 +GUC N3 C20 SINGLE y 1.333 0.0153 1.333 0.0153 +GUC C18 C17 DOUBLE y 1.398 0.0100 1.398 0.0100 +GUC C10 C11 SINGLE y 1.377 0.0100 1.377 0.0100 +GUC C11 C12 DOUBLE y 1.389 0.0100 1.389 0.0100 +GUC C14 C15 SINGLE n 1.520 0.0100 1.520 0.0100 +GUC C9 C10 DOUBLE y 1.381 0.0107 1.381 0.0107 +GUC C12 C14 SINGLE n 1.532 0.0100 1.532 0.0100 +GUC C14 N5 SINGLE n 1.483 0.0162 1.483 0.0162 +GUC C19 C20 DOUBLE y 1.377 0.0100 1.377 0.0100 +GUC C12 C13 SINGLE y 1.391 0.0100 1.391 0.0100 +GUC C18 C19 SINGLE y 1.399 0.0112 1.399 0.0112 +GUC C22 C18 SINGLE n 1.479 0.0100 1.479 0.0100 +GUC C8 C9 SINGLE y 1.389 0.0105 1.389 0.0105 +GUC N5 C22 DOUBLE n 1.324 0.0200 1.324 0.0200 +GUC C22 N4 SINGLE n 1.323 0.0110 1.323 0.0110 +GUC C8 C13 DOUBLE y 1.391 0.0100 1.391 0.0100 +GUC N2 C8 SINGLE n 1.417 0.0100 1.417 0.0100 +GUC C7 O DOUBLE n 1.224 0.0100 1.224 0.0100 +GUC N2 C7 SINGLE n 1.350 0.0115 1.350 0.0115 +GUC C6 C7 SINGLE n 1.503 0.0100 1.503 0.0100 +GUC C1 C2 SINGLE n 1.505 0.0100 1.505 0.0100 +GUC C2 C6 DOUBLE y 1.395 0.0100 1.395 0.0100 +GUC C6 N1 SINGLE y 1.344 0.0100 1.344 0.0100 +GUC C2 C3 SINGLE y 1.391 0.0100 1.391 0.0100 +GUC C5 N1 DOUBLE y 1.330 0.0100 1.330 0.0100 +GUC C3 C4 DOUBLE y 1.395 0.0100 1.395 0.0100 +GUC C4 C5 SINGLE y 1.398 0.0100 1.398 0.0100 +GUC C4 C23 SINGLE n 1.443 0.0100 1.443 0.0100 +GUC N6 C23 TRIPLE n 1.143 0.0104 1.143 0.0104 +GUC C1 H1 SINGLE n 1.092 0.0100 0.972 0.0144 +GUC C1 H2 SINGLE n 1.092 0.0100 0.972 0.0144 +GUC C1 H3 SINGLE n 1.092 0.0100 0.972 0.0144 +GUC C3 H4 SINGLE n 1.085 0.0150 0.945 0.0132 +GUC C5 H5 SINGLE n 1.085 0.0150 0.944 0.0108 +GUC N2 H6 SINGLE n 1.013 0.0120 0.873 0.0200 +GUC C9 H7 SINGLE n 1.085 0.0150 0.940 0.0138 +GUC C10 H8 SINGLE n 1.085 0.0150 0.938 0.0142 +GUC C13 H9 SINGLE n 1.085 0.0150 0.936 0.0100 +GUC C15 H10 SINGLE n 1.092 0.0100 0.970 0.0148 +GUC C15 H11 SINGLE n 1.092 0.0100 0.970 0.0148 +GUC C15 H12 SINGLE n 1.092 0.0100 0.970 0.0148 +GUC N4 H13 SINGLE n 1.013 0.0120 0.872 0.0200 +GUC N4 H14 SINGLE n 1.013 0.0120 0.872 0.0200 +GUC C19 H15 SINGLE n 1.085 0.0150 0.935 0.0100 +GUC C20 H16 SINGLE n 1.085 0.0150 0.938 0.0111 +GUC C16 H17 SINGLE n 1.092 0.0100 0.978 0.0100 +GUC C16 H18 SINGLE n 1.092 0.0100 0.978 0.0100 loop_ _chem_comp_angle.comp_id @@ -141,94 +197,94 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -GUC C2 C1 H1 110.036 1.68 -GUC C2 C1 H2 110.036 1.68 -GUC C2 C1 H3 110.036 1.68 -GUC H1 C1 H2 109.348 1.50 -GUC H1 C1 H3 109.348 1.50 -GUC H2 C1 H3 109.348 1.50 -GUC C1 C2 C6 122.126 1.50 -GUC C1 C2 C3 119.917 1.50 -GUC C6 C2 C3 117.957 1.50 -GUC C2 C3 C4 120.782 1.50 -GUC C2 C3 H4 119.323 1.50 -GUC C4 C3 H4 119.895 1.50 -GUC C3 C4 C5 119.671 1.50 -GUC C3 C4 C23 121.864 1.50 -GUC C5 C4 C23 118.466 3.00 -GUC N1 C5 C4 122.822 1.50 -GUC N1 C5 H5 118.515 1.50 -GUC C4 C5 H5 118.663 1.50 -GUC C7 C6 C2 120.905 2.28 -GUC C7 C6 N1 117.671 1.50 -GUC C2 C6 N1 121.424 1.61 -GUC C6 N1 C5 117.345 1.50 -GUC C8 N2 C7 128.122 1.50 -GUC C8 N2 H6 116.320 1.66 -GUC C7 N2 H6 115.558 1.81 -GUC C21 N3 C20 117.942 1.50 -GUC O C7 N2 125.372 1.50 -GUC O C7 C6 120.852 1.50 -GUC N2 C7 C6 113.776 1.50 -GUC C9 C8 C13 120.147 2.01 -GUC C9 C8 N2 119.774 2.93 -GUC C13 C8 N2 120.080 3.00 -GUC C10 C9 C8 120.192 1.50 -GUC C10 C9 H7 119.874 1.50 -GUC C8 C9 H7 119.935 1.50 -GUC C11 C10 C9 118.676 1.50 -GUC C11 C10 H8 120.520 1.50 -GUC C9 C10 H8 120.804 1.50 -GUC F1 C11 C10 117.947 1.50 -GUC F1 C11 C12 119.285 1.50 -GUC C10 C11 C12 122.768 1.50 -GUC C11 C12 C14 120.542 1.50 -GUC C11 C12 C13 118.915 1.66 -GUC C14 C12 C13 120.542 1.50 -GUC C12 C13 C8 119.303 1.50 -GUC C12 C13 H9 120.063 1.50 -GUC C8 C13 H9 120.634 1.50 -GUC C16 C14 C15 111.163 2.25 -GUC C16 C14 C12 112.164 2.36 -GUC C16 C14 N5 112.961 3.00 -GUC C15 C14 C12 111.270 1.62 -GUC C15 C14 N5 109.088 1.95 -GUC C12 C14 N5 110.460 2.74 -GUC C14 C15 H10 109.467 1.50 -GUC C14 C15 H11 109.467 1.50 -GUC C14 C15 H12 109.467 1.50 -GUC H10 C15 H11 109.460 1.50 -GUC H10 C15 H12 109.460 1.50 -GUC H11 C15 H12 109.460 1.50 -GUC C4 C23 N6 177.968 1.50 -GUC C14 N5 C22 118.328 2.71 -GUC C18 C22 N5 122.305 2.19 -GUC C18 C22 N4 119.966 1.68 -GUC N5 C22 N4 117.729 1.93 -GUC C22 N4 H13 119.596 1.50 -GUC C22 N4 H14 119.596 1.50 -GUC H13 N4 H14 120.807 3.00 -GUC C17 C18 C19 119.491 1.50 -GUC C17 C18 C22 117.174 1.74 -GUC C19 C18 C22 123.335 1.50 -GUC C20 C19 C18 118.962 1.50 -GUC C20 C19 H15 121.117 1.50 -GUC C18 C19 H15 119.920 1.50 -GUC N3 C20 C19 122.887 1.50 -GUC N3 C20 H16 118.677 1.50 -GUC C19 C20 H16 118.435 1.50 -GUC F2 C21 N3 117.412 1.50 -GUC F2 C21 C17 121.112 1.71 -GUC N3 C21 C17 121.476 1.50 -GUC C21 C17 C16 121.082 2.12 -GUC C21 C17 C18 119.242 1.50 -GUC C16 C17 C18 119.676 1.58 -GUC C17 C16 C14 111.445 2.09 -GUC C17 C16 H17 109.223 1.50 -GUC C17 C16 H18 109.223 1.50 -GUC C14 C16 H17 109.200 1.50 -GUC C14 C16 H18 109.200 1.50 -GUC H17 C16 H18 107.873 1.50 +GUC C2 C1 H1 109.903 2.20 +GUC C2 C1 H2 109.903 2.20 +GUC C2 C1 H3 109.903 2.20 +GUC H1 C1 H2 109.334 1.91 +GUC H1 C1 H3 109.334 1.91 +GUC H2 C1 H3 109.334 1.91 +GUC C1 C2 C6 122.284 1.59 +GUC C1 C2 C3 119.401 2.01 +GUC C6 C2 C3 118.315 1.70 +GUC C2 C3 C4 120.956 1.50 +GUC C2 C3 H4 119.179 1.50 +GUC C4 C3 H4 119.865 1.50 +GUC C3 C4 C5 118.000 1.50 +GUC C3 C4 C23 121.719 1.50 +GUC C5 C4 C23 120.282 1.50 +GUC N1 C5 C4 122.886 1.50 +GUC N1 C5 H5 118.219 1.50 +GUC C4 C5 H5 118.895 1.50 +GUC C7 C6 C2 121.790 1.50 +GUC C7 C6 N1 116.117 1.50 +GUC C2 C6 N1 122.093 1.50 +GUC C6 N1 C5 117.750 1.50 +GUC C8 N2 C7 127.949 1.50 +GUC C8 N2 H6 116.376 3.00 +GUC C7 N2 H6 115.675 3.00 +GUC C21 N3 C20 117.891 2.07 +GUC O C7 N2 124.793 1.50 +GUC O C7 C6 121.603 1.50 +GUC N2 C7 C6 113.604 1.50 +GUC C9 C8 C13 119.954 3.00 +GUC C9 C8 N2 119.864 3.00 +GUC C13 C8 N2 120.182 3.00 +GUC C10 C9 C8 120.204 1.50 +GUC C10 C9 H7 119.905 1.50 +GUC C8 C9 H7 119.887 1.50 +GUC C11 C10 C9 118.684 1.50 +GUC C11 C10 H8 120.422 1.50 +GUC C9 C10 H8 120.895 1.50 +GUC F1 C11 C10 117.967 1.50 +GUC F1 C11 C12 119.082 1.50 +GUC C10 C11 C12 122.951 1.50 +GUC C11 C12 C14 120.529 3.00 +GUC C11 C12 C13 118.942 2.58 +GUC C14 C12 C13 120.529 3.00 +GUC C12 C13 C8 119.270 1.50 +GUC C12 C13 H9 120.302 1.50 +GUC C8 C13 H9 120.428 1.50 +GUC C16 C14 C15 110.063 1.50 +GUC C16 C14 C12 111.905 3.00 +GUC C16 C14 N5 111.943 3.00 +GUC C15 C14 C12 109.610 2.89 +GUC C15 C14 N5 108.799 3.00 +GUC C12 C14 N5 110.843 3.00 +GUC C14 C15 H10 109.454 1.50 +GUC C14 C15 H11 109.454 1.50 +GUC C14 C15 H12 109.454 1.50 +GUC H10 C15 H11 109.419 1.50 +GUC H10 C15 H12 109.419 1.50 +GUC H11 C15 H12 109.419 1.50 +GUC C4 C23 N6 180.000 3.00 +GUC C14 N5 C22 118.677 3.00 +GUC C18 C22 N5 121.916 3.00 +GUC C18 C22 N4 120.052 3.00 +GUC N5 C22 N4 118.032 3.00 +GUC C22 N4 H13 119.678 3.00 +GUC C22 N4 H14 119.678 3.00 +GUC H13 N4 H14 120.644 3.00 +GUC C17 C18 C19 119.343 1.50 +GUC C17 C18 C22 117.506 3.00 +GUC C19 C18 C22 123.151 1.64 +GUC C20 C19 C18 118.823 1.50 +GUC C20 C19 H15 121.089 1.50 +GUC C18 C19 H15 120.088 1.50 +GUC N3 C20 C19 122.643 1.50 +GUC N3 C20 H16 118.606 1.50 +GUC C19 C20 H16 118.751 1.50 +GUC F2 C21 N3 117.139 1.81 +GUC F2 C21 C17 120.900 2.49 +GUC N3 C21 C17 121.961 1.50 +GUC C21 C17 C16 120.961 3.00 +GUC C21 C17 C18 119.339 2.55 +GUC C16 C17 C18 119.700 2.60 +GUC C17 C16 C14 111.466 3.00 +GUC C17 C16 H17 109.215 1.50 +GUC C17 C16 H18 109.215 1.50 +GUC C14 C16 H17 109.832 1.50 +GUC C14 C16 H18 109.832 1.50 +GUC H17 C16 H18 107.850 1.50 loop_ _chem_comp_tor.comp_id @@ -240,37 +296,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -GUC sp2_sp3_16 C6 C2 C1 H1 150.000 10.0 6 -GUC const_sp2_sp2_3 N2 C8 C9 C10 180.000 5.0 2 -GUC const_58 C12 C13 C8 N2 180.000 10.0 2 -GUC const_sp2_sp2_5 C11 C10 C9 C8 0.000 5.0 2 -GUC const_10 C9 C10 C11 F1 180.000 10.0 2 -GUC const_16 F1 C11 C12 C14 0.000 10.0 2 -GUC const_17 C11 C12 C13 C8 0.000 10.0 2 -GUC sp2_sp3_8 C11 C12 C14 C15 -90.000 10.0 6 -GUC sp3_sp3_10 C16 C14 C15 H10 180.000 10.0 3 -GUC sp2_sp3_14 C22 N5 C14 C15 120.000 10.0 6 -GUC sp3_sp3_4 C15 C14 C16 C17 -60.000 10.0 3 -GUC const_63 C1 C2 C3 C4 180.000 10.0 2 -GUC const_42 C1 C2 C6 C7 0.000 10.0 2 -GUC sp2_sp2_6 N4 C22 N5 C14 180.000 5.0 2 -GUC sp2_sp2_7 C18 C22 N4 H13 180.000 5.0 2 -GUC sp2_sp2_2 C17 C18 C22 N4 180.000 5.0 2 -GUC const_31 C17 C18 C19 C20 0.000 10.0 2 -GUC const_21 C21 C17 C18 C19 0.000 10.0 2 -GUC const_35 C18 C19 C20 N3 0.000 10.0 2 -GUC const_30 C16 C17 C21 F2 0.000 10.0 2 -GUC const_52 C2 C3 C4 C23 180.000 10.0 2 -GUC sp2_sp3_4 C21 C17 C16 C14 180.000 10.0 6 -GUC other_tor_1 N6 C23 C4 C3 90.000 10.0 1 -GUC const_49 C23 C4 C5 N1 180.000 10.0 2 -GUC const_45 C4 C5 N1 C6 0.000 10.0 2 -GUC const_44 C7 C6 N1 C5 180.000 10.0 2 -GUC sp2_sp2_20 C2 C6 C7 O 0.000 5.0 2 -GUC sp2_sp2_11 C9 C8 N2 C7 180.000 5.0 2 -GUC sp2_sp2_17 O C7 N2 C8 0.000 5.0 2 -GUC const_55 C19 C20 N3 C21 0.000 10.0 2 -GUC const_26 F2 C21 N3 C20 180.000 10.0 2 +GUC sp2_sp3_1 C6 C2 C1 H1 150.000 20.0 6 +GUC const_0 N2 C8 C9 C10 180.000 0.0 1 +GUC const_1 C12 C13 C8 N2 180.000 0.0 1 +GUC const_2 C11 C10 C9 C8 0.000 0.0 1 +GUC const_3 C9 C10 C11 F1 180.000 0.0 1 +GUC const_4 F1 C11 C12 C14 0.000 0.0 1 +GUC const_5 C11 C12 C13 C8 0.000 0.0 1 +GUC sp2_sp3_2 C11 C12 C14 C15 -90.000 20.0 6 +GUC sp3_sp3_1 C16 C14 C15 H10 180.000 10.0 3 +GUC sp2_sp3_3 C22 N5 C14 C15 120.000 20.0 6 +GUC sp3_sp3_2 C15 C14 C16 C17 -60.000 10.0 3 +GUC const_6 C1 C2 C3 C4 180.000 0.0 1 +GUC const_7 C1 C2 C6 C7 0.000 0.0 1 +GUC sp2_sp2_1 N4 C22 N5 C14 180.000 5.0 1 +GUC sp2_sp2_2 C18 C22 N4 H13 180.000 5.0 2 +GUC sp2_sp2_3 C17 C18 C22 N4 180.000 5.0 1 +GUC const_8 C17 C18 C19 C20 0.000 0.0 1 +GUC const_9 C21 C17 C18 C19 0.000 0.0 1 +GUC const_10 C18 C19 C20 N3 0.000 0.0 1 +GUC const_11 C16 C17 C21 F2 0.000 0.0 1 +GUC const_12 C2 C3 C4 C23 180.000 0.0 1 +GUC sp2_sp3_4 C21 C17 C16 C14 180.000 20.0 6 +GUC const_13 C23 C4 C5 N1 180.000 0.0 1 +GUC const_14 C4 C5 N1 C6 0.000 0.0 1 +GUC const_15 C7 C6 N1 C5 180.000 0.0 1 +GUC sp2_sp2_4 C2 C6 C7 O 0.000 5.0 2 +GUC sp2_sp2_5 C9 C8 N2 C7 180.000 5.0 2 +GUC sp2_sp2_6 O C7 N2 C8 0.000 5.0 2 +GUC const_16 C19 C20 N3 C21 0.000 0.0 1 +GUC const_17 F2 C21 N3 C20 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -292,24 +347,24 @@ GUC plan-1 C11 0.020 GUC plan-1 C12 0.020 GUC plan-1 C13 0.020 GUC plan-1 C14 0.020 -GUC plan-1 C8 0.020 -GUC plan-1 C9 0.020 -GUC plan-1 F1 0.020 -GUC plan-1 H7 0.020 -GUC plan-1 H8 0.020 -GUC plan-1 H9 0.020 -GUC plan-1 N2 0.020 -GUC plan-2 C1 0.020 -GUC plan-2 C2 0.020 +GUC plan-1 C8 0.020 +GUC plan-1 C9 0.020 +GUC plan-1 F1 0.020 +GUC plan-1 H7 0.020 +GUC plan-1 H8 0.020 +GUC plan-1 H9 0.020 +GUC plan-1 N2 0.020 +GUC plan-2 C1 0.020 +GUC plan-2 C2 0.020 GUC plan-2 C23 0.020 -GUC plan-2 C3 0.020 -GUC plan-2 C4 0.020 -GUC plan-2 C5 0.020 -GUC plan-2 C6 0.020 -GUC plan-2 C7 0.020 -GUC plan-2 H4 0.020 -GUC plan-2 H5 0.020 -GUC plan-2 N1 0.020 +GUC plan-2 C3 0.020 +GUC plan-2 C4 0.020 +GUC plan-2 C5 0.020 +GUC plan-2 C6 0.020 +GUC plan-2 C7 0.020 +GUC plan-2 H4 0.020 +GUC plan-2 H5 0.020 +GUC plan-2 N1 0.020 GUC plan-3 C16 0.020 GUC plan-3 C17 0.020 GUC plan-3 C18 0.020 @@ -317,26 +372,56 @@ GUC plan-3 C19 0.020 GUC plan-3 C20 0.020 GUC plan-3 C21 0.020 GUC plan-3 C22 0.020 -GUC plan-3 F2 0.020 +GUC plan-3 F2 0.020 GUC plan-3 H15 0.020 GUC plan-3 H16 0.020 -GUC plan-3 N3 0.020 -GUC plan-4 C7 0.020 -GUC plan-4 C8 0.020 -GUC plan-4 H6 0.020 -GUC plan-4 N2 0.020 -GUC plan-5 C6 0.020 -GUC plan-5 C7 0.020 -GUC plan-5 N2 0.020 -GUC plan-5 O 0.020 +GUC plan-3 N3 0.020 +GUC plan-4 C7 0.020 +GUC plan-4 C8 0.020 +GUC plan-4 H6 0.020 +GUC plan-4 N2 0.020 +GUC plan-5 C6 0.020 +GUC plan-5 C7 0.020 +GUC plan-5 N2 0.020 +GUC plan-5 O 0.020 GUC plan-6 C18 0.020 GUC plan-6 C22 0.020 -GUC plan-6 N4 0.020 -GUC plan-6 N5 0.020 +GUC plan-6 N4 0.020 +GUC plan-6 N5 0.020 GUC plan-7 C22 0.020 GUC plan-7 H13 0.020 GUC plan-7 H14 0.020 -GUC plan-7 N4 0.020 +GUC plan-7 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +GUC ring-1 C8 YES +GUC ring-1 C9 YES +GUC ring-1 C10 YES +GUC ring-1 C11 YES +GUC ring-1 C12 YES +GUC ring-1 C13 YES +GUC ring-2 C14 NO +GUC ring-2 N5 NO +GUC ring-2 C22 NO +GUC ring-2 C18 NO +GUC ring-2 C17 NO +GUC ring-2 C16 NO +GUC ring-3 C2 YES +GUC ring-3 C3 YES +GUC ring-3 C4 YES +GUC ring-3 C5 YES +GUC ring-3 C6 YES +GUC ring-3 N1 YES +GUC ring-4 N3 YES +GUC ring-4 C18 YES +GUC ring-4 C19 YES +GUC ring-4 C20 YES +GUC ring-4 C21 YES +GUC ring-4 C17 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -344,19 +429,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -GUC InChI InChI 1.03 InChI=1S/C23H18F2N6O/c1-12-7-13(10-26)11-29-19(12)22(32)30-14-3-4-18(24)17(8-14)23(2)9-16-15(21(27)31-23)5-6-28-20(16)25/h3-8,11H,9H2,1-2H3,(H2,27,31)(H,30,32)/t23-/m0/s1 -GUC InChIKey InChI 1.03 UOHLPZVSOSMODJ-QHCPKHFHSA-N -GUC SMILES_CANONICAL CACTVS 3.385 Cc1cc(cnc1C(=O)Nc2ccc(F)c(c2)[C@]3(C)Cc4c(F)nccc4C(=N3)N)C#N -GUC SMILES CACTVS 3.385 Cc1cc(cnc1C(=O)Nc2ccc(F)c(c2)[C]3(C)Cc4c(F)nccc4C(=N3)N)C#N -GUC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1cc(cnc1C(=O)Nc2ccc(c(c2)[C@@]3(Cc4c(ccnc4F)C(=N3)N)C)F)C#N -GUC SMILES "OpenEye OEToolkits" 2.0.7 Cc1cc(cnc1C(=O)Nc2ccc(c(c2)C3(Cc4c(ccnc4F)C(=N3)N)C)F)C#N +GUC InChI InChI 1.03 "InChI=1S/C23H18F2N6O/c1-12-7-13(10-26)11-29-19(12)22(32)30-14-3-4-18(24)17(8-14)23(2)9-16-15(21(27)31-23)5-6-28-20(16)25/h3-8,11H,9H2,1-2H3,(H2,27,31)(H,30,32)/t23-/m0/s1" +GUC InChIKey InChI 1.03 UOHLPZVSOSMODJ-QHCPKHFHSA-N +GUC SMILES_CANONICAL CACTVS 3.385 "Cc1cc(cnc1C(=O)Nc2ccc(F)c(c2)[C@]3(C)Cc4c(F)nccc4C(=N3)N)C#N" +GUC SMILES CACTVS 3.385 "Cc1cc(cnc1C(=O)Nc2ccc(F)c(c2)[C]3(C)Cc4c(F)nccc4C(=N3)N)C#N" +GUC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(cnc1C(=O)Nc2ccc(c(c2)[C@@]3(Cc4c(ccnc4F)C(=N3)N)C)F)C#N" +GUC SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(cnc1C(=O)Nc2ccc(c(c2)C3(Cc4c(ccnc4F)C(=N3)N)C)F)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -GUC acedrg 243 "dictionary generator" -GUC acedrg_database 11 "data source" -GUC rdkit 2017.03.2 "Chemoinformatics tool" -GUC refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GUC acedrg 326 "dictionary generator" +GUC acedrg_database 12 "data source" +GUC rdkit 2023.03.3 "Chemoinformatics tool" +GUC servalcat 0.4.120 'optimization tool' diff --git a/g/GVS.cif b/g/GVS.cif index fc1c3d4e4..4f141495c 100644 --- a/g/GVS.cif +++ b/g/GVS.cif @@ -13,125 +13,181 @@ data_comp_GVS loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -GVS CAE C CH2 0 44.767 -11.815 -26.674 -GVS CAO C CH2 0 45.839 -12.839 -26.832 -GVS CAF C CH1 0 44.701 -12.794 -27.797 -GVS SAG S S3 0 44.948 -12.204 -29.449 -GVS OAP O O 0 43.689 -11.700 -29.905 -GVS OAB O O 0 46.072 -11.318 -29.428 -GVS NAH N NT1 0 45.327 -13.441 -30.418 -GVS CAI C CH2 0 46.631 -14.118 -30.326 -GVS CAJ C CSP 0 46.680 -15.064 -29.209 -GVS CAK C CSP 0 46.773 -15.806 -28.279 -GVS CAL C CR6 0 46.933 -16.641 -27.119 -GVS CAQ C CR16 0 47.706 -16.209 -26.050 -GVS CAC C CR6 0 46.303 -17.913 -27.055 -GVS NAA N NH2 0 45.543 -18.382 -28.059 -GVS NAD N NRD6 0 46.447 -18.698 -25.980 -GVS CAM C CR6 0 47.198 -18.317 -24.905 -GVS OAN O O 0 47.277 -19.101 -23.947 -GVS NAR N NR6 0 47.866 -17.063 -24.903 -GVS CAT C CT 0 48.695 -16.545 -23.782 -GVS CAS C CH2 0 49.866 -15.559 -24.142 -GVS OAZ O O2 0 49.036 -14.419 -23.785 -GVS CBA C CH2 0 48.019 -15.273 -23.189 -GVS CAU C CH2 0 49.225 -17.498 -22.705 -GVS CAV C C 0 50.229 -18.529 -23.153 -GVS OBB O O 0 50.582 -18.697 -24.295 -GVS OAW O O2 0 50.691 -19.227 -22.120 -GVS CAX C CH2 0 50.800 -20.670 -22.253 -GVS CAY C CH3 0 52.165 -20.993 -22.723 -GVS HAE1 H H 0 44.135 -11.925 -25.935 -GVS HAE2 H H 0 44.987 -10.887 -26.891 -GVS HAO1 H H 0 46.715 -12.538 -27.144 -GVS HAO2 H H 0 45.863 -13.576 -26.191 -GVS HAF H H 0 44.031 -13.512 -27.697 -GVS HAH H H 0 44.661 -14.018 -30.461 -GVS HAI1 H H 0 47.340 -13.449 -30.218 -GVS HAI2 H H 0 46.800 -14.599 -31.164 -GVS HAQ H H 0 48.123 -15.367 -26.080 -GVS HAA1 H H 0 44.686 -18.518 -27.931 -GVS HAA2 H H 0 45.905 -18.551 -28.839 -GVS HAS1 H H 0 50.654 -15.652 -23.563 -GVS HAS2 H H 0 50.136 -15.568 -25.084 -GVS HBA1 H H 0 48.025 -15.255 -22.208 -GVS HBA2 H H 0 47.115 -15.102 -23.535 -GVS HAU1 H H 0 48.474 -17.950 -22.258 -GVS HAU2 H H 0 49.635 -16.966 -21.980 -GVS HAX1 H H 0 50.137 -21.006 -22.893 -GVS HAX2 H H 0 50.636 -21.096 -21.386 -GVS HAY1 H H 0 52.814 -20.497 -22.198 -GVS HAY2 H H 0 52.252 -20.749 -23.658 -GVS HAY3 H H 0 52.327 -21.944 -22.621 +GVS CAE CAE C CH2 0 43.982 -13.046 -28.548 +GVS CAO CAO C CH2 0 45.185 -13.621 -27.870 +GVS CAF CAF C CH1 0 44.383 -14.462 -28.817 +GVS SAG SAG S S3 0 44.998 -14.883 -30.411 +GVS OAP OAP O O 0 43.864 -15.022 -31.271 +GVS OAB OAB O O 0 46.020 -13.947 -30.774 +GVS NAH NAH N N31 0 45.661 -16.366 -30.287 +GVS CAI CAI C CH2 0 47.018 -16.632 -29.771 +GVS CAJ CAJ C CSP 0 47.069 -16.643 -28.305 +GVS CAK CAK C CSP 0 47.073 -16.627 -27.117 +GVS CAL CAL C CR6 0 47.055 -16.606 -25.685 +GVS CAQ CAQ C CR16 0 48.088 -16.029 -24.954 +GVS CAC CAC C CR6 0 45.957 -17.182 -24.955 +GVS NAA NAA N NH2 0 44.923 -17.754 -25.571 +GVS NAD NAD N N20 0 45.935 -17.166 -23.619 +GVS CAM CAM C CR6 0 46.934 -16.609 -22.892 +GVS OAN OAN O O 0 46.854 -16.637 -21.658 +GVS NAR NAR N NH0 0 48.040 -16.016 -23.536 +GVS CAT CAT C CT 0 49.173 -15.401 -22.757 +GVS CAS CAS C CH2 0 50.007 -14.154 -23.293 +GVS OAZ OAZ O O2 0 49.261 -13.258 -22.427 +GVS CBA CBA C CH2 0 48.842 -14.369 -21.592 +GVS CAU CAU C CH2 0 50.085 -16.566 -22.297 +GVS CAV CAV C C 0 50.845 -17.301 -23.372 +GVS OBB OBB O O 0 51.925 -16.974 -23.771 +GVS OAW OAW O O 0 50.132 -18.357 -23.810 +GVS CAX CAX C CH2 0 50.548 -19.269 -24.885 +GVS CAY CAY C CH3 0 51.080 -20.523 -24.280 +GVS HAE1 HAE1 H H 0 44.132 -12.380 -29.265 +GVS HAE2 HAE2 H H 0 43.173 -12.892 -27.999 +GVS HAO1 HAO1 H H 0 45.116 -13.822 -26.903 +GVS HAO2 HAO2 H H 0 46.076 -13.309 -28.168 +GVS HAF HAF H H 0 43.819 -15.167 -28.416 +GVS HAH HAH H H 0 45.494 -16.876 -30.978 +GVS HAI1 HAI1 H H 0 47.635 -15.949 -30.112 +GVS HAI2 HAI2 H H 0 47.324 -17.501 -30.111 +GVS HAQ HAQ H H 0 48.825 -15.647 -25.402 +GVS HAA1 HAA1 H H 0 44.867 -17.803 -26.441 +GVS HAA2 HAA2 H H 0 44.270 -18.095 -25.095 +GVS HAS1 HAS1 H H 0 49.871 -13.956 -24.246 +GVS HAS2 HAS2 H H 0 50.976 -14.188 -23.080 +GVS HBA1 HBA1 H H 0 49.409 -14.465 -20.783 +GVS HBA2 HBA2 H H 0 47.889 -14.325 -21.351 +GVS HAU1 HAU1 H H 0 49.531 -17.208 -21.804 +GVS HAU2 HAU2 H H 0 50.732 -16.219 -21.645 +GVS HAX1 HAX1 H H 0 51.237 -18.847 -25.441 +GVS HAX2 HAX2 H H 0 49.778 -19.478 -25.456 +GVS HAY1 HAY1 H H 0 50.384 -20.949 -23.753 +GVS HAY2 HAY2 H H 0 51.835 -20.311 -23.707 +GVS HAY3 HAY3 H H 0 51.367 -21.126 -24.984 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GVS CAE C[3](C[3]C[3]HH)(C[3]C[3]HS)(H)2 +GVS CAO C[3](C[3]C[3]HH)(C[3]C[3]HS)(H)2 +GVS CAF C[3](C[3]C[3]HH)2(SNOO)(H) +GVS SAG S(C[3]C[3]2H)(NCH)(O)2 +GVS OAP O(SC[3]NO) +GVS OAB O(SC[3]NO) +GVS NAH N(SC[3]OO)(CCHH)(H) +GVS CAI C(NHS)(CC)(H)2 +GVS CAJ C(CC[6a])(CHHN) +GVS CAK C(C[6a]C[6a]2)(CC) +GVS CAL C[6a](C[6a]N[6a]H)(C[6a]N[6a]N)(CC){1|C<3>,1|C<4>} +GVS CAQ C[6a](N[6a]C[6a]C[4])(C[6a]C[6a]C)(H){1|N<2>,1|N<3>,1|O<1>,3|C<4>} +GVS CAC C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|H<1>,1|N<3>,1|O<1>} +GVS NAA N(C[6a]C[6a]N[6a])(H)2 +GVS NAD N[6a](C[6a]C[6a]N)(C[6a]N[6a]O){1|C<2>,1|C<3>,1|C<4>} +GVS CAM C[6a](N[6a]C[6a]C[4])(N[6a]C[6a])(O){1|C<3>,1|H<1>,1|N<3>,3|C<4>} +GVS OAN O(C[6a]N[6a]2) +GVS NAR N[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(C[4]C[4]2C){1|C<2>,1|C<3>,1|O<2>,4|H<1>} +GVS CAT C[4](N[6a]C[6a]2)(C[4]O[4]HH)2(CCHH){1|C<3>,1|H<1>,1|N<2>,1|O<1>} +GVS CAS C[4](C[4]N[6a]C[4]C)(O[4]C[4])(H)2{2|C<3>,2|H<1>} +GVS OAZ O[4](C[4]C[4]HH)2{1|C<4>,1|N<3>} +GVS CBA C[4](C[4]N[6a]C[4]C)(O[4]C[4])(H)2{2|C<3>,2|H<1>} +GVS CAU C(C[4]N[6a]C[4]2)(COO)(H)2 +GVS CAV C(CC[4]HH)(OC)(O) +GVS OBB O(CCO) +GVS OAW O(CCHH)(CCO) +GVS CAX C(CH3)(OC)(H)2 +GVS CAY C(CHHO)(H)3 +GVS HAE1 H(C[3]C[3]2H) +GVS HAE2 H(C[3]C[3]2H) +GVS HAO1 H(C[3]C[3]2H) +GVS HAO2 H(C[3]C[3]2H) +GVS HAF H(C[3]C[3]2S) +GVS HAH H(NCS) +GVS HAI1 H(CCHN) +GVS HAI2 H(CCHN) +GVS HAQ H(C[6a]C[6a]N[6a]) +GVS HAA1 H(NC[6a]H) +GVS HAA2 H(NC[6a]H) +GVS HAS1 H(C[4]C[4]O[4]H) +GVS HAS2 H(C[4]C[4]O[4]H) +GVS HBA1 H(C[4]C[4]O[4]H) +GVS HBA2 H(C[4]C[4]O[4]H) +GVS HAU1 H(CC[4]CH) +GVS HAU2 H(CC[4]CH) +GVS HAX1 H(CCHO) +GVS HAX2 H(CCHO) +GVS HAY1 H(CCHH) +GVS HAY2 H(CCHH) +GVS HAY3 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -GVS CAE CAO SINGLE n 1.491 0.0140 1.491 0.0140 -GVS CAE CAF SINGLE n 1.491 0.0125 1.491 0.0125 -GVS CAO CAF SINGLE n 1.491 0.0125 1.491 0.0125 -GVS CAF SAG SINGLE n 1.768 0.0200 1.768 0.0200 -GVS SAG OAP DOUBLE n 1.431 0.0100 1.431 0.0100 -GVS SAG OAB DOUBLE n 1.431 0.0100 1.431 0.0100 -GVS SAG NAH SINGLE n 1.614 0.0112 1.614 0.0112 -GVS NAH CAI SINGLE n 1.469 0.0136 1.469 0.0136 -GVS CAI CAJ SINGLE n 1.464 0.0133 1.464 0.0133 -GVS CAJ CAK TRIPLE n 1.192 0.0100 1.192 0.0100 -GVS CAK CAL SINGLE n 1.438 0.0113 1.438 0.0113 -GVS CAL CAQ DOUBLE y 1.385 0.0118 1.385 0.0118 -GVS CAL CAC SINGLE y 1.422 0.0200 1.422 0.0200 -GVS CAQ NAR SINGLE y 1.386 0.0199 1.386 0.0199 -GVS CAC NAA SINGLE n 1.343 0.0100 1.343 0.0100 -GVS CAC NAD DOUBLE y 1.339 0.0100 1.339 0.0100 -GVS NAD CAM SINGLE y 1.358 0.0139 1.358 0.0139 -GVS CAM OAN DOUBLE n 1.241 0.0134 1.241 0.0134 -GVS CAM NAR SINGLE y 1.392 0.0134 1.392 0.0134 -GVS NAR CAT SINGLE n 1.463 0.0107 1.463 0.0107 -GVS CAT CAS SINGLE n 1.557 0.0200 1.557 0.0200 -GVS CAT CBA SINGLE n 1.557 0.0200 1.557 0.0200 -GVS CAT CAU SINGLE n 1.524 0.0121 1.524 0.0121 -GVS CAS OAZ SINGLE n 1.451 0.0125 1.451 0.0125 -GVS OAZ CBA SINGLE n 1.451 0.0125 1.451 0.0125 -GVS CAU CAV SINGLE n 1.503 0.0126 1.503 0.0126 -GVS CAV OBB DOUBLE n 1.203 0.0150 1.203 0.0150 -GVS CAV OAW SINGLE n 1.327 0.0104 1.327 0.0104 -GVS OAW CAX SINGLE n 1.451 0.0100 1.451 0.0100 -GVS CAX CAY SINGLE n 1.478 0.0200 1.478 0.0200 -GVS CAE HAE1 SINGLE n 1.089 0.0100 0.978 0.0171 -GVS CAE HAE2 SINGLE n 1.089 0.0100 0.978 0.0171 -GVS CAO HAO1 SINGLE n 1.089 0.0100 0.978 0.0171 -GVS CAO HAO2 SINGLE n 1.089 0.0100 0.978 0.0171 -GVS CAF HAF SINGLE n 1.089 0.0100 0.987 0.0171 -GVS NAH HAH SINGLE n 1.036 0.0160 0.882 0.0200 -GVS CAI HAI1 SINGLE n 1.089 0.0100 0.981 0.0131 -GVS CAI HAI2 SINGLE n 1.089 0.0100 0.981 0.0131 -GVS CAQ HAQ SINGLE n 1.082 0.0130 0.944 0.0200 -GVS NAA HAA1 SINGLE n 1.016 0.0100 0.877 0.0200 -GVS NAA HAA2 SINGLE n 1.016 0.0100 0.877 0.0200 -GVS CAS HAS1 SINGLE n 1.089 0.0100 0.982 0.0200 -GVS CAS HAS2 SINGLE n 1.089 0.0100 0.982 0.0200 -GVS CBA HBA1 SINGLE n 1.089 0.0100 0.982 0.0200 -GVS CBA HBA2 SINGLE n 1.089 0.0100 0.982 0.0200 -GVS CAU HAU1 SINGLE n 1.089 0.0100 0.988 0.0200 -GVS CAU HAU2 SINGLE n 1.089 0.0100 0.988 0.0200 -GVS CAX HAX1 SINGLE n 1.089 0.0100 0.980 0.0148 -GVS CAX HAX2 SINGLE n 1.089 0.0100 0.980 0.0148 -GVS CAY HAY1 SINGLE n 1.089 0.0100 0.971 0.0156 -GVS CAY HAY2 SINGLE n 1.089 0.0100 0.971 0.0156 -GVS CAY HAY3 SINGLE n 1.089 0.0100 0.971 0.0156 +GVS CAE CAO SINGLE n 1.494 0.0133 1.494 0.0133 +GVS CAE CAF SINGLE n 1.492 0.0200 1.492 0.0200 +GVS CAO CAF SINGLE n 1.492 0.0200 1.492 0.0200 +GVS CAF SAG SINGLE n 1.755 0.0100 1.755 0.0100 +GVS SAG OAP DOUBLE n 1.431 0.0116 1.431 0.0116 +GVS SAG OAB DOUBLE n 1.431 0.0116 1.431 0.0116 +GVS SAG NAH SINGLE n 1.616 0.0200 1.616 0.0200 +GVS NAH CAI SINGLE n 1.469 0.0153 1.469 0.0153 +GVS CAI CAJ SINGLE n 1.467 0.0100 1.467 0.0100 +GVS CAJ CAK TRIPLE n 1.188 0.0100 1.188 0.0100 +GVS CAK CAL SINGLE n 1.432 0.0100 1.432 0.0100 +GVS CAL CAQ DOUBLE y 1.392 0.0151 1.392 0.0151 +GVS CAL CAC SINGLE y 1.439 0.0100 1.439 0.0100 +GVS CAQ NAR SINGLE y 1.385 0.0200 1.385 0.0200 +GVS CAC NAA SINGLE n 1.329 0.0100 1.329 0.0100 +GVS CAC NAD DOUBLE y 1.338 0.0100 1.338 0.0100 +GVS NAD CAM SINGLE y 1.355 0.0100 1.355 0.0100 +GVS CAM OAN DOUBLE n 1.236 0.0123 1.236 0.0123 +GVS CAM NAR SINGLE y 1.394 0.0120 1.394 0.0120 +GVS NAR CAT SINGLE n 1.481 0.0122 1.481 0.0122 +GVS CAT CAS SINGLE n 1.556 0.0200 1.556 0.0200 +GVS CAT CBA SINGLE n 1.556 0.0200 1.556 0.0200 +GVS CAT CAU SINGLE n 1.540 0.0100 1.540 0.0100 +GVS CAS OAZ SINGLE n 1.452 0.0100 1.452 0.0100 +GVS OAZ CBA SINGLE n 1.452 0.0100 1.452 0.0100 +GVS CAU CAV SINGLE n 1.503 0.0149 1.503 0.0149 +GVS CAV OBB DOUBLE n 1.195 0.0109 1.195 0.0109 +GVS CAV OAW SINGLE n 1.336 0.0152 1.336 0.0152 +GVS OAW CAX SINGLE n 1.456 0.0192 1.456 0.0192 +GVS CAX CAY SINGLE n 1.490 0.0200 1.490 0.0200 +GVS CAE HAE1 SINGLE n 1.092 0.0100 0.990 0.0100 +GVS CAE HAE2 SINGLE n 1.092 0.0100 0.990 0.0100 +GVS CAO HAO1 SINGLE n 1.092 0.0100 0.990 0.0100 +GVS CAO HAO2 SINGLE n 1.092 0.0100 0.990 0.0100 +GVS CAF HAF SINGLE n 1.092 0.0100 0.989 0.0171 +GVS NAH HAH SINGLE n 1.018 0.0520 0.874 0.0200 +GVS CAI HAI1 SINGLE n 1.092 0.0100 0.982 0.0153 +GVS CAI HAI2 SINGLE n 1.092 0.0100 0.982 0.0153 +GVS CAQ HAQ SINGLE n 1.085 0.0150 0.947 0.0200 +GVS NAA HAA1 SINGLE n 1.013 0.0120 0.875 0.0200 +GVS NAA HAA2 SINGLE n 1.013 0.0120 0.875 0.0200 +GVS CAS HAS1 SINGLE n 1.092 0.0100 0.986 0.0200 +GVS CAS HAS2 SINGLE n 1.092 0.0100 0.986 0.0200 +GVS CBA HBA1 SINGLE n 1.092 0.0100 0.986 0.0200 +GVS CBA HBA2 SINGLE n 1.092 0.0100 0.986 0.0200 +GVS CAU HAU1 SINGLE n 1.092 0.0100 0.980 0.0183 +GVS CAU HAU2 SINGLE n 1.092 0.0100 0.980 0.0183 +GVS CAX HAX1 SINGLE n 1.092 0.0100 0.981 0.0200 +GVS CAX HAX2 SINGLE n 1.092 0.0100 0.981 0.0200 +GVS CAY HAY1 SINGLE n 1.092 0.0100 0.971 0.0156 +GVS CAY HAY2 SINGLE n 1.092 0.0100 0.971 0.0156 +GVS CAY HAY3 SINGLE n 1.092 0.0100 0.971 0.0156 loop_ _chem_comp_angle.comp_id @@ -140,101 +196,101 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -GVS CAO CAE CAF 59.995 1.50 -GVS CAO CAE HAE1 117.823 1.50 -GVS CAO CAE HAE2 117.823 1.50 -GVS CAF CAE HAE1 117.785 1.50 -GVS CAF CAE HAE2 117.785 1.50 -GVS HAE1 CAE HAE2 114.868 1.50 -GVS CAE CAO CAF 59.995 1.50 -GVS CAE CAO HAO1 117.823 1.50 -GVS CAE CAO HAO2 117.823 1.50 -GVS CAF CAO HAO1 117.785 1.50 -GVS CAF CAO HAO2 117.785 1.50 -GVS HAO1 CAO HAO2 114.868 1.50 -GVS CAE CAF CAO 59.953 1.50 -GVS CAE CAF SAG 118.724 3.00 -GVS CAE CAF HAF 115.705 2.88 -GVS CAO CAF SAG 118.724 3.00 -GVS CAO CAF HAF 115.705 2.88 -GVS SAG CAF HAF 115.610 1.78 -GVS CAF SAG OAP 107.812 1.57 -GVS CAF SAG OAB 107.812 1.57 -GVS CAF SAG NAH 109.471 3.00 -GVS OAP SAG OAB 119.240 1.50 -GVS OAP SAG NAH 107.220 1.50 -GVS OAB SAG NAH 107.220 1.50 -GVS SAG NAH CAI 118.416 2.52 -GVS SAG NAH HAH 111.081 2.74 -GVS CAI NAH HAH 111.861 3.00 -GVS NAH CAI CAJ 111.850 1.90 -GVS NAH CAI HAI1 109.140 1.50 -GVS NAH CAI HAI2 109.140 1.50 -GVS CAJ CAI HAI1 109.370 1.50 -GVS CAJ CAI HAI2 109.370 1.50 -GVS HAI1 CAI HAI2 107.890 1.50 -GVS CAI CAJ CAK 180.000 3.00 -GVS CAJ CAK CAL 177.148 2.11 -GVS CAK CAL CAQ 120.415 1.50 -GVS CAK CAL CAC 120.114 1.50 -GVS CAQ CAL CAC 119.471 1.50 -GVS CAL CAQ NAR 118.075 1.50 -GVS CAL CAQ HAQ 121.763 1.50 -GVS NAR CAQ HAQ 120.162 1.50 -GVS CAL CAC NAA 121.450 1.50 -GVS CAL CAC NAD 121.334 1.50 -GVS NAA CAC NAD 117.216 1.55 -GVS CAC NAA HAA1 119.860 1.50 -GVS CAC NAA HAA2 119.860 1.50 -GVS HAA1 NAA HAA2 120.280 1.85 -GVS CAC NAD CAM 120.560 1.50 -GVS NAD CAM OAN 121.303 1.50 -GVS NAD CAM NAR 120.059 2.44 -GVS OAN CAM NAR 118.639 2.10 -GVS CAQ NAR CAM 120.501 1.50 -GVS CAQ NAR CAT 119.749 3.00 -GVS CAM NAR CAT 119.749 3.00 -GVS NAR CAT CAS 109.471 3.00 -GVS NAR CAT CBA 109.471 3.00 -GVS NAR CAT CAU 109.471 3.00 -GVS CAS CAT CBA 89.015 2.00 -GVS CAS CAT CAU 116.215 3.00 -GVS CBA CAT CAU 116.215 3.00 -GVS CAT CAS OAZ 91.882 1.99 -GVS CAT CAS HAS1 112.606 2.54 -GVS CAT CAS HAS2 112.606 2.54 -GVS OAZ CAS HAS1 113.188 1.50 -GVS OAZ CAS HAS2 113.188 1.50 -GVS HAS1 CAS HAS2 110.753 1.50 -GVS CAS OAZ CBA 91.568 1.50 -GVS CAT CBA OAZ 91.882 1.99 -GVS CAT CBA HBA1 112.606 2.54 -GVS CAT CBA HBA2 112.606 2.54 -GVS OAZ CBA HBA1 113.188 1.50 -GVS OAZ CBA HBA2 113.188 1.50 -GVS HBA1 CBA HBA2 110.753 1.50 -GVS CAT CAU CAV 112.266 2.86 -GVS CAT CAU HAU1 109.263 1.50 -GVS CAT CAU HAU2 109.263 1.50 -GVS CAV CAU HAU1 108.702 1.50 -GVS CAV CAU HAU2 108.702 1.50 -GVS HAU1 CAU HAU2 106.485 3.00 -GVS CAU CAV OBB 124.309 1.64 -GVS CAU CAV OAW 111.652 1.82 -GVS OBB CAV OAW 124.039 1.73 -GVS CAV OAW CAX 116.652 1.80 -GVS OAW CAX CAY 108.459 2.39 -GVS OAW CAX HAX1 109.826 1.50 -GVS OAW CAX HAX2 109.826 1.50 -GVS CAY CAX HAX1 110.009 1.50 -GVS CAY CAX HAX2 110.009 1.50 -GVS HAX1 CAX HAX2 108.453 1.50 -GVS CAX CAY HAY1 109.517 1.50 -GVS CAX CAY HAY2 109.517 1.50 -GVS CAX CAY HAY3 109.517 1.50 -GVS HAY1 CAY HAY2 109.410 1.50 -GVS HAY1 CAY HAY3 109.410 1.50 -GVS HAY2 CAY HAY3 109.410 1.50 +GVS CAO CAE CAF 60.039 1.50 +GVS CAO CAE HAE1 117.743 1.50 +GVS CAO CAE HAE2 117.743 1.50 +GVS CAF CAE HAE1 117.779 1.50 +GVS CAF CAE HAE2 117.779 1.50 +GVS HAE1 CAE HAE2 114.850 2.58 +GVS CAE CAO CAF 60.039 1.50 +GVS CAE CAO HAO1 117.743 1.50 +GVS CAE CAO HAO2 117.743 1.50 +GVS CAF CAO HAO1 117.779 1.50 +GVS CAF CAO HAO2 117.779 1.50 +GVS HAO1 CAO HAO2 114.850 2.58 +GVS CAE CAF CAO 59.875 1.50 +GVS CAE CAF SAG 118.017 3.00 +GVS CAE CAF HAF 116.574 1.50 +GVS CAO CAF SAG 118.017 3.00 +GVS CAO CAF HAF 116.574 1.50 +GVS SAG CAF HAF 112.625 3.00 +GVS CAF SAG OAP 108.162 1.66 +GVS CAF SAG OAB 108.162 1.66 +GVS CAF SAG NAH 106.721 2.61 +GVS OAP SAG OAB 119.227 1.50 +GVS OAP SAG NAH 107.677 2.08 +GVS OAB SAG NAH 107.677 2.08 +GVS SAG NAH CAI 119.041 3.00 +GVS SAG NAH HAH 114.241 3.00 +GVS CAI NAH HAH 111.478 3.00 +GVS NAH CAI CAJ 112.422 3.00 +GVS NAH CAI HAI1 109.059 1.56 +GVS NAH CAI HAI2 109.059 1.56 +GVS CAJ CAI HAI1 109.212 1.50 +GVS CAJ CAI HAI2 109.212 1.50 +GVS HAI1 CAI HAI2 107.516 3.00 +GVS CAI CAJ CAK 180.000 3.00 +GVS CAJ CAK CAL 180.000 3.00 +GVS CAK CAL CAQ 122.278 1.50 +GVS CAK CAL CAC 119.857 1.50 +GVS CAQ CAL CAC 117.865 1.50 +GVS CAL CAQ NAR 118.294 2.23 +GVS CAL CAQ HAQ 121.423 1.50 +GVS NAR CAQ HAQ 120.283 1.91 +GVS CAL CAC NAA 120.497 1.50 +GVS CAL CAC NAD 122.132 1.50 +GVS NAA CAC NAD 117.371 1.54 +GVS CAC NAA HAA1 119.897 3.00 +GVS CAC NAA HAA2 119.897 3.00 +GVS HAA1 NAA HAA2 120.206 3.00 +GVS CAC NAD CAM 120.771 1.88 +GVS NAD CAM OAN 121.156 1.50 +GVS NAD CAM NAR 120.213 3.00 +GVS OAN CAM NAR 118.631 3.00 +GVS CAQ NAR CAM 120.725 1.50 +GVS CAQ NAR CAT 119.638 2.67 +GVS CAM NAR CAT 119.638 2.67 +GVS NAR CAT CAS 119.809 2.58 +GVS NAR CAT CBA 119.809 2.58 +GVS NAR CAT CAU 115.218 3.00 +GVS CAS CAT CBA 88.960 3.00 +GVS CAS CAT CAU 116.068 3.00 +GVS CBA CAT CAU 116.068 3.00 +GVS CAT CAS OAZ 90.771 1.50 +GVS CAT CAS HAS1 113.515 1.50 +GVS CAT CAS HAS2 113.515 1.50 +GVS OAZ CAS HAS1 113.055 1.78 +GVS OAZ CAS HAS2 113.055 1.78 +GVS HAS1 CAS HAS2 110.812 1.50 +GVS CAS OAZ CBA 91.198 1.50 +GVS CAT CBA OAZ 90.771 1.50 +GVS CAT CBA HBA1 113.515 1.50 +GVS CAT CBA HBA2 113.515 1.50 +GVS OAZ CBA HBA1 113.055 1.78 +GVS OAZ CBA HBA2 113.055 1.78 +GVS HBA1 CBA HBA2 110.812 1.50 +GVS CAT CAU CAV 113.512 3.00 +GVS CAT CAU HAU1 107.936 1.50 +GVS CAT CAU HAU2 107.936 1.50 +GVS CAV CAU HAU1 108.690 1.50 +GVS CAV CAU HAU2 108.690 1.50 +GVS HAU1 CAU HAU2 107.088 3.00 +GVS CAU CAV OBB 125.279 1.50 +GVS CAU CAV OAW 110.954 1.50 +GVS OBB CAV OAW 123.768 3.00 +GVS CAV OAW CAX 116.613 2.92 +GVS OAW CAX CAY 108.543 3.00 +GVS OAW CAX HAX1 109.795 1.50 +GVS OAW CAX HAX2 109.795 1.50 +GVS CAY CAX HAX1 109.945 1.68 +GVS CAY CAX HAX2 109.945 1.68 +GVS HAX1 CAX HAX2 108.417 1.56 +GVS CAX CAY HAY1 109.499 1.50 +GVS CAX CAY HAY2 109.499 1.50 +GVS CAX CAY HAY3 109.499 1.50 +GVS HAY1 CAY HAY2 109.425 1.50 +GVS HAY1 CAY HAY3 109.425 1.50 +GVS HAY2 CAY HAY3 109.425 1.50 loop_ _chem_comp_tor.comp_id @@ -246,31 +302,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -GVS sp3_sp3_37 HAE1 CAE CAF SAG 60.000 10.0 3 -GVS const_sp2_sp2_3 CAK CAL CAQ NAR 180.000 5.0 2 -GVS sp2_sp2_3 NAD CAC NAA HAA1 0.000 5.0 2 -GVS const_sp2_sp2_5 CAL CAQ NAR CAM 0.000 5.0 2 -GVS sp2_sp2_4 NAD CAC NAA HAA2 180.000 5.0 2 -GVS const_16 NAA CAC NAD CAM 180.000 10.0 2 -GVS const_14 OAN CAM NAD CAC 180.000 10.0 2 -GVS const_11 OAN CAM NAR CAQ 180.000 10.0 2 -GVS sp2_sp3_6 CAM NAR CAT CAU -150.000 10.0 6 -GVS sp3_sp3_22 HAS1 CAS CAT CBA -60.000 10.0 3 -GVS sp3_sp3_76 NAR CAT CAU CAV 180.000 10.0 3 -GVS sp3_sp3_79 CAS CAT CAU CAV 60.000 10.0 3 -GVS sp3_sp3_30 HAS2 CAS OAZ CBA 60.000 10.0 3 -GVS sp3_sp3_15 SAG CAF CAO HAO2 60.000 10.0 3 -GVS sp3_sp3_33 HBA2 CBA OAZ CAS 180.000 10.0 3 -GVS sp2_sp3_11 OAW CAV CAU CAT -60.000 10.0 6 -GVS sp3_sp3_86 HAX1 CAX OAW CAV -60.000 10.0 3 -GVS sp3_sp3_88 OAW CAX CAY HAY1 180.000 10.0 3 -GVS sp3_sp3_91 HAX1 CAX CAY HAY1 60.000 10.0 3 -GVS sp3_sp3_49 HAF CAF SAG OAP -60.000 10.0 3 -GVS sp3_sp3_59 CAJ CAI NAH HAH -60.000 10.0 3 -GVS sp3_sp3_61 HAI1 CAI NAH HAH 180.000 10.0 3 -GVS other_tor_1 CAI CAJ CAK CAL 180.000 10.0 1 -GVS const_17 NAD CAC CAL CAQ 0.000 10.0 2 -GVS const_18 NAD CAC CAL CAK 180.000 10.0 2 +GVS sp3_sp3_1 CAO CAE CAF SAG 180.000 10.0 3 +GVS const_0 CAK CAL CAQ NAR 180.000 0.0 1 +GVS const_1 NAA CAC CAL CAK 0.000 0.0 1 +GVS const_2 CAL CAQ NAR CAM 0.000 0.0 1 +GVS sp2_sp2_1 CAL CAC NAA HAA2 0.000 5.0 2 +GVS const_3 NAA CAC NAD CAM 180.000 0.0 1 +GVS const_4 OAN CAM NAD CAC 180.000 0.0 1 +GVS const_5 OAN CAM NAR CAQ 180.000 0.0 1 +GVS sp2_sp3_1 CAM NAR CAT CBA -30.000 20.0 6 +GVS sp3_sp3_2 OAZ CAS CAT CAU 180.000 10.0 3 +GVS sp3_sp3_3 CAU CAT CBA HBA1 60.000 10.0 3 +GVS sp3_sp3_4 NAR CAT CAU HAU1 -60.000 10.0 3 +GVS sp3_sp3_5 CAT CAS OAZ CBA -60.000 10.0 3 +GVS sp3_sp3_6 SAG CAF CAO CAE 180.000 10.0 3 +GVS sp3_sp3_7 CAT CBA OAZ CAS 60.000 10.0 3 +GVS sp2_sp3_2 OBB CAV CAU HAU2 -120.000 20.0 6 +GVS sp2_sp2_2 CAU CAV OAW CAX 180.000 5.0 2 +GVS sp2_sp3_3 CAY CAX OAW CAV 180.000 20.0 3 +GVS sp3_sp3_8 OAW CAX CAY HAY2 -60.000 10.0 3 +GVS sp3_sp3_9 CAE CAF SAG OAB 180.000 10.0 3 +GVS sp3_sp3_10 CAI NAH SAG OAP 180.000 10.0 3 +GVS sp3_sp3_11 CAJ CAI NAH SAG 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -290,25 +343,44 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -GVS plan-1 CAC 0.020 -GVS plan-1 CAK 0.020 -GVS plan-1 CAL 0.020 -GVS plan-1 CAM 0.020 -GVS plan-1 CAQ 0.020 -GVS plan-1 CAT 0.020 -GVS plan-1 HAQ 0.020 -GVS plan-1 NAA 0.020 -GVS plan-1 NAD 0.020 -GVS plan-1 NAR 0.020 -GVS plan-1 OAN 0.020 -GVS plan-2 CAC 0.020 +GVS plan-1 CAC 0.020 +GVS plan-1 CAK 0.020 +GVS plan-1 CAL 0.020 +GVS plan-1 CAM 0.020 +GVS plan-1 CAQ 0.020 +GVS plan-1 CAT 0.020 +GVS plan-1 HAQ 0.020 +GVS plan-1 NAA 0.020 +GVS plan-1 NAD 0.020 +GVS plan-1 NAR 0.020 +GVS plan-1 OAN 0.020 +GVS plan-2 CAC 0.020 GVS plan-2 HAA1 0.020 GVS plan-2 HAA2 0.020 -GVS plan-2 NAA 0.020 -GVS plan-3 CAU 0.020 -GVS plan-3 CAV 0.020 -GVS plan-3 OAW 0.020 -GVS plan-3 OBB 0.020 +GVS plan-2 NAA 0.020 +GVS plan-3 CAU 0.020 +GVS plan-3 CAV 0.020 +GVS plan-3 OAW 0.020 +GVS plan-3 OBB 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +GVS ring-1 CAE NO +GVS ring-1 CAO NO +GVS ring-1 CAF NO +GVS ring-2 CAL YES +GVS ring-2 CAQ YES +GVS ring-2 CAC YES +GVS ring-2 NAD YES +GVS ring-2 CAM YES +GVS ring-2 NAR YES +GVS ring-3 CAT NO +GVS ring-3 CAS NO +GVS ring-3 OAZ NO +GVS ring-3 CBA NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -316,20 +388,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -GVS SMILES ACDLabs 10.04 O=S(=O)(NCC#CC=1C(=NC(=O)N(C=1)C2(COC2)CC(=O)OCC)N)C3CC3 -GVS SMILES_CANONICAL CACTVS 3.341 CCOC(=O)CC1(COC1)N2C=C(C#CCN[S](=O)(=O)C3CC3)C(=NC2=O)N -GVS SMILES CACTVS 3.341 CCOC(=O)CC1(COC1)N2C=C(C#CCN[S](=O)(=O)C3CC3)C(=NC2=O)N -GVS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOC(=O)CC1(COC1)N2C=C(C(=NC2=O)N)C#CCNS(=O)(=O)C3CC3 -GVS SMILES "OpenEye OEToolkits" 1.5.0 CCOC(=O)CC1(COC1)N2C=C(C(=NC2=O)N)C#CCNS(=O)(=O)C3CC3 -GVS InChI InChI 1.03 InChI=1S/C17H22N4O6S/c1-2-27-14(22)8-17(10-26-11-17)21-9-12(15(18)20-16(21)23)4-3-7-19-28(24,25)13-5-6-13/h9,13,19H,2,5-8,10-11H2,1H3,(H2,18,20,23) -GVS InChIKey InChI 1.03 MIAWQMZUJQYSPX-UHFFFAOYSA-N +GVS SMILES ACDLabs 10.04 "O=S(=O)(NCC#CC=1C(=NC(=O)N(C=1)C2(COC2)CC(=O)OCC)N)C3CC3" +GVS SMILES_CANONICAL CACTVS 3.341 "CCOC(=O)CC1(COC1)N2C=C(C#CCN[S](=O)(=O)C3CC3)C(=NC2=O)N" +GVS SMILES CACTVS 3.341 "CCOC(=O)CC1(COC1)N2C=C(C#CCN[S](=O)(=O)C3CC3)C(=NC2=O)N" +GVS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCOC(=O)CC1(COC1)N2C=C(C(=NC2=O)N)C#CCNS(=O)(=O)C3CC3" +GVS SMILES "OpenEye OEToolkits" 1.5.0 "CCOC(=O)CC1(COC1)N2C=C(C(=NC2=O)N)C#CCNS(=O)(=O)C3CC3" +GVS InChI InChI 1.03 "InChI=1S/C17H22N4O6S/c1-2-27-14(22)8-17(10-26-11-17)21-9-12(15(18)20-16(21)23)4-3-7-19-28(24,25)13-5-6-13/h9,13,19H,2,5-8,10-11H2,1H3,(H2,18,20,23)" +GVS InChIKey InChI 1.03 MIAWQMZUJQYSPX-UHFFFAOYSA-N loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -GVS acedrg 243 "dictionary generator" -GVS acedrg_database 11 "data source" -GVS rdkit 2017.03.2 "Chemoinformatics tool" -GVS refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GVS acedrg 326 "dictionary generator" +GVS acedrg_database 12 "data source" +GVS rdkit 2023.03.3 "Chemoinformatics tool" +GVS servalcat 0.4.120 'optimization tool' diff --git a/g/GWB.cif b/g/GWB.cif index 62511babe..68bb451b2 100644 --- a/g/GWB.cif +++ b/g/GWB.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,105 +7,149 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -GWB GWB 4-[(CYCLOPROPYLETHYNYL)OXY]-6-FLUORO-3-ISOPROPYLQUINOLIN-2(1H)-ONE NON-POLYMER 37 21 . -# +GWB GWB "4-[(CYCLOPROPYLETHYNYL)OXY]-6-FLUORO-3-ISOPROPYLQUINOLIN-2(1H)-ONE" NON-POLYMER 37 21 . + data_comp_GWB -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -GWB CA C CSP 0 1.157 -34.774 26.130 -GWB CB C CSP 0 1.744 -33.755 26.586 -GWB CC C CH1 0 2.020 -32.518 27.299 -GWB CD C CH2 0 1.543 -31.217 26.694 -GWB CE C CH2 0 0.875 -31.741 27.909 -GWB N1 N NR6 0 -0.731 -35.208 21.484 -GWB C6 C CR6 0 0.273 -36.087 21.747 -GWB O2 O O 0 0.804 -36.688 20.795 -GWB C5 C CR6 0 0.676 -36.280 23.128 -GWB C4 C CR6 0 0.008 -35.544 24.129 -GWB O4 O O2 0 0.331 -35.685 25.456 -GWB C2 C CR66 0 -1.411 -34.472 22.435 -GWB C3 C CR66 0 -1.060 -34.622 23.793 -GWB C7 C CR16 0 -1.767 -33.861 24.752 -GWB C8 C CR6 0 -2.750 -33.019 24.346 -GWB C9 C CR16 0 -3.105 -32.862 23.019 -GWB C10 C CR16 0 -2.434 -33.590 22.061 -GWB F F F 0 -3.425 -32.291 25.279 -GWB C11 C CH1 0 1.797 -37.254 23.474 -GWB C12 C CH3 0 3.128 -36.863 22.829 -GWB C13 C CH3 0 1.435 -38.698 23.124 -GWB HC H H 0 2.863 -32.500 27.772 -GWB HD1 H H 0 2.132 -30.438 26.791 -GWB HD2 H H 0 1.062 -31.275 25.841 -GWB HE1 H H 0 1.048 -31.287 28.762 -GWB HE2 H H 0 -0.022 -32.124 27.812 -GWB HN1 H H 0 -0.963 -35.103 20.626 -GWB H7 H H 0 -1.557 -33.938 25.667 -GWB H9 H H 0 -3.785 -32.275 22.776 -GWB H10 H H 0 -2.665 -33.492 21.156 -GWB H11 H H 0 1.936 -37.224 24.456 -GWB H121 H H 0 3.220 -35.894 22.832 -GWB H122 H H 0 3.158 -37.186 21.912 -GWB H123 H H 0 3.860 -37.257 23.333 -GWB H131 H H 0 1.526 -38.839 22.166 -GWB H132 H H 0 0.516 -38.877 23.390 -GWB H133 H H 0 2.031 -39.305 23.597 +GWB CA CA C CSP 0 1.180 -34.539 26.240 +GWB CB CB C CSP 0 1.394 -33.555 26.985 +GWB CC CC C CH1 0 1.630 -32.371 27.761 +GWB CD CD C CH2 0 1.657 -31.058 27.044 +GWB CE CE C CH2 0 0.530 -31.372 27.945 +GWB N1 N1 N NH1 0 -0.906 -35.406 21.528 +GWB C6 C6 C CR6 0 0.117 -36.276 21.705 +GWB O2 O2 O O 0 0.472 -36.975 20.747 +GWB C5 C5 C CR6 0 0.739 -36.329 23.019 +GWB C4 C4 C CR6 0 0.224 -35.489 24.050 +GWB O4 O4 O O 0 0.945 -35.591 25.283 +GWB C2 C2 C CR66 0 -1.419 -34.560 22.485 +GWB C3 C3 C CR66 0 -0.858 -34.558 23.778 +GWB C7 C7 C CR16 0 -1.424 -33.685 24.724 +GWB C8 C8 C CR6 0 -2.451 -32.877 24.368 +GWB C9 C9 C CR16 0 -2.997 -32.861 23.096 +GWB C10 C10 C CR16 0 -2.480 -33.708 22.160 +GWB F F F F 0 -2.975 -32.033 25.295 +GWB C11 C11 C CH1 0 1.907 -37.285 23.312 +GWB C12 C12 C CH3 0 3.176 -36.926 22.521 +GWB C13 C13 C CH3 0 1.531 -38.767 23.141 +GWB HC HC H H 0 2.264 -32.468 28.520 +GWB HD1 HD1 H H 0 1.486 -31.062 26.077 +GWB HD2 HD2 H H 0 2.309 -30.387 27.342 +GWB HE1 HE1 H H 0 0.499 -30.861 28.783 +GWB HE2 HE2 H H 0 -0.343 -31.570 27.541 +GWB HN1 HN1 H H 0 -1.274 -35.391 20.715 +GWB H7 H7 H H 0 -1.098 -33.663 25.598 +GWB H9 H9 H H 0 -3.704 -32.286 22.889 +GWB H10 H10 H H 0 -2.837 -33.708 21.287 +GWB H11 H11 H H 0 2.146 -37.181 24.267 +GWB H121 H121 H H 0 3.925 -37.456 22.845 +GWB H122 H122 H H 0 3.375 -35.982 22.642 +GWB H123 H123 H H 0 3.037 -37.106 21.575 +GWB H131 H131 H H 0 2.234 -39.328 23.510 +GWB H132 H132 H H 0 1.415 -38.975 22.198 +GWB H133 H133 H H 0 0.699 -38.945 23.612 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GWB CA C(OC[6a])(CC[3]) +GWB CB C(C[3]C[3]2H)(CO) +GWB CC C[3](C[3]C[3]HH)2(CC)(H) +GWB CD C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +GWB CE C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +GWB N1 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(H){1|C<4>,1|H<1>,3|C<3>} +GWB C6 C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(O){1|O<2>,2|C<3>} +GWB O2 O(C[6a]C[6a]N[6a]) +GWB C5 C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(CCCH){1|H<1>,2|C<3>} +GWB C4 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(OC){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +GWB O4 O(C[6a]C[6a,6a]C[6a])(CC) +GWB C2 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]H){1|O<1>,1|O<2>,2|C<3>,2|H<1>} +GWB C3 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,1|F<1>,2|C<3>,2|H<1>} +GWB C7 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]F)(H){1|H<1>,1|N<3>,1|O<2>,2|C<3>} +GWB C8 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(F){1|H<1>,2|C<3>} +GWB C9 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]F)(H){1|C<3>,1|H<1>,1|N<3>} +GWB C10 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|F<1>,1|H<1>,3|C<3>} +GWB F F(C[6a]C[6a]2) +GWB C11 C(C[6a]C[6a]2)(CH3)2(H) +GWB C12 C(CC[6a]CH)(H)3 +GWB C13 C(CC[6a]CH)(H)3 +GWB HC H(C[3]C[3]2C) +GWB HD1 H(C[3]C[3]2H) +GWB HD2 H(C[3]C[3]2H) +GWB HE1 H(C[3]C[3]2H) +GWB HE2 H(C[3]C[3]2H) +GWB HN1 H(N[6a]C[6a,6a]C[6a]) +GWB H7 H(C[6a]C[6a,6a]C[6a]) +GWB H9 H(C[6a]C[6a]2) +GWB H10 H(C[6a]C[6a,6a]C[6a]) +GWB H11 H(CC[6a]CC) +GWB H121 H(CCHH) +GWB H122 H(CCHH) +GWB H123 H(CCHH) +GWB H131 H(CCHH) +GWB H132 H(CCHH) +GWB H133 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -GWB CA CB TRIPLE n 1.200 0.0200 1.200 0.0200 -GWB CA O4 SINGLE n 1.392 0.0200 1.392 0.0200 -GWB CB CC SINGLE n 1.448 0.0100 1.448 0.0100 -GWB CC CD SINGLE n 1.508 0.0200 1.508 0.0200 -GWB CC CE SINGLE n 1.508 0.0200 1.508 0.0200 -GWB CD CE SINGLE n 1.482 0.0190 1.482 0.0190 -GWB N1 C6 SINGLE y 1.357 0.0100 1.357 0.0100 -GWB N1 C2 SINGLE y 1.379 0.0100 1.379 0.0100 -GWB C6 O2 DOUBLE n 1.242 0.0172 1.242 0.0172 -GWB C6 C5 SINGLE y 1.443 0.0100 1.443 0.0100 -GWB C5 C4 DOUBLE y 1.397 0.0125 1.397 0.0125 -GWB C5 C11 SINGLE n 1.518 0.0100 1.518 0.0100 -GWB C4 O4 SINGLE n 1.370 0.0109 1.370 0.0109 -GWB C4 C3 SINGLE y 1.424 0.0200 1.424 0.0200 -GWB C2 C3 DOUBLE y 1.404 0.0111 1.404 0.0111 -GWB C2 C10 SINGLE y 1.397 0.0100 1.397 0.0100 -GWB C3 C7 SINGLE y 1.405 0.0125 1.405 0.0125 -GWB C7 C8 DOUBLE y 1.354 0.0100 1.354 0.0100 -GWB C8 C9 SINGLE y 1.380 0.0100 1.380 0.0100 -GWB C8 F SINGLE n 1.362 0.0100 1.362 0.0100 -GWB C9 C10 DOUBLE y 1.373 0.0100 1.373 0.0100 -GWB C11 C12 SINGLE n 1.527 0.0115 1.527 0.0115 -GWB C11 C13 SINGLE n 1.527 0.0115 1.527 0.0115 -GWB CC HC SINGLE n 1.089 0.0100 0.967 0.0161 -GWB CD HD1 SINGLE n 1.089 0.0100 0.980 0.0128 -GWB CD HD2 SINGLE n 1.089 0.0100 0.980 0.0128 -GWB CE HE1 SINGLE n 1.089 0.0100 0.980 0.0128 -GWB CE HE2 SINGLE n 1.089 0.0100 0.980 0.0128 -GWB N1 HN1 SINGLE n 1.016 0.0100 0.893 0.0200 -GWB C7 H7 SINGLE n 1.082 0.0130 0.943 0.0200 -GWB C9 H9 SINGLE n 1.082 0.0130 0.930 0.0100 -GWB C10 H10 SINGLE n 1.082 0.0130 0.939 0.0151 -GWB C11 H11 SINGLE n 1.089 0.0100 0.994 0.0142 -GWB C12 H121 SINGLE n 1.089 0.0100 0.973 0.0141 -GWB C12 H122 SINGLE n 1.089 0.0100 0.973 0.0141 -GWB C12 H123 SINGLE n 1.089 0.0100 0.973 0.0141 -GWB C13 H131 SINGLE n 1.089 0.0100 0.973 0.0141 -GWB C13 H132 SINGLE n 1.089 0.0100 0.973 0.0141 -GWB C13 H133 SINGLE n 1.089 0.0100 0.973 0.0141 +GWB CA CB TRIPLE n 1.255 0.0200 1.255 0.0200 +GWB CA O4 SINGLE n 1.439 0.0200 1.439 0.0200 +GWB CB CC SINGLE n 1.437 0.0100 1.437 0.0100 +GWB CC CD SINGLE n 1.496 0.0200 1.496 0.0200 +GWB CC CE SINGLE n 1.496 0.0200 1.496 0.0200 +GWB CD CE SINGLE n 1.480 0.0200 1.480 0.0200 +GWB N1 C6 SINGLE y 1.356 0.0100 1.356 0.0100 +GWB N1 C2 SINGLE y 1.379 0.0100 1.379 0.0100 +GWB C6 O2 DOUBLE n 1.237 0.0126 1.237 0.0126 +GWB C6 C5 SINGLE y 1.446 0.0112 1.446 0.0112 +GWB C5 C4 DOUBLE y 1.397 0.0200 1.397 0.0200 +GWB C5 C11 SINGLE n 1.519 0.0120 1.519 0.0120 +GWB C4 O4 SINGLE n 1.426 0.0100 1.426 0.0100 +GWB C4 C3 SINGLE y 1.421 0.0188 1.421 0.0188 +GWB C2 C3 DOUBLE y 1.407 0.0100 1.407 0.0100 +GWB C2 C10 SINGLE y 1.398 0.0100 1.398 0.0100 +GWB C3 C7 SINGLE y 1.403 0.0100 1.403 0.0100 +GWB C7 C8 DOUBLE y 1.355 0.0100 1.355 0.0100 +GWB C8 C9 SINGLE y 1.387 0.0108 1.387 0.0108 +GWB C8 F SINGLE n 1.360 0.0100 1.360 0.0100 +GWB C9 C10 DOUBLE y 1.365 0.0100 1.365 0.0100 +GWB C11 C12 SINGLE n 1.526 0.0144 1.526 0.0144 +GWB C11 C13 SINGLE n 1.526 0.0144 1.526 0.0144 +GWB CC HC SINGLE n 1.092 0.0100 0.994 0.0200 +GWB CD HD1 SINGLE n 1.092 0.0100 0.982 0.0189 +GWB CD HD2 SINGLE n 1.092 0.0100 0.982 0.0189 +GWB CE HE1 SINGLE n 1.092 0.0100 0.982 0.0189 +GWB CE HE2 SINGLE n 1.092 0.0100 0.982 0.0189 +GWB N1 HN1 SINGLE n 1.013 0.0120 0.893 0.0200 +GWB C7 H7 SINGLE n 1.085 0.0150 0.943 0.0200 +GWB C9 H9 SINGLE n 1.085 0.0150 0.935 0.0102 +GWB C10 H10 SINGLE n 1.085 0.0150 0.943 0.0200 +GWB C11 H11 SINGLE n 1.092 0.0100 0.993 0.0145 +GWB C12 H121 SINGLE n 1.092 0.0100 0.972 0.0148 +GWB C12 H122 SINGLE n 1.092 0.0100 0.972 0.0148 +GWB C12 H123 SINGLE n 1.092 0.0100 0.972 0.0148 +GWB C13 H131 SINGLE n 1.092 0.0100 0.972 0.0148 +GWB C13 H132 SINGLE n 1.092 0.0100 0.972 0.0148 +GWB C13 H133 SINGLE n 1.092 0.0100 0.972 0.0148 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -114,75 +157,76 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -GWB CB CA O4 180.000 3.00 -GWB CA CB CC 176.631 2.32 -GWB CB CC CD 118.441 1.96 -GWB CB CC CE 118.441 1.96 -GWB CB CC HC 114.348 1.50 -GWB CD CC CE 58.463 1.50 -GWB CD CC HC 116.559 1.82 -GWB CE CC HC 116.559 1.82 -GWB CC CD CE 60.852 1.50 -GWB CC CD HD1 116.418 2.25 -GWB CC CD HD2 116.418 2.25 -GWB CE CD HD1 117.759 1.50 -GWB CE CD HD2 117.759 1.50 -GWB HD1 CD HD2 114.868 1.50 -GWB CC CE CD 60.852 1.50 -GWB CC CE HE1 116.418 2.25 -GWB CC CE HE2 116.418 2.25 -GWB CD CE HE1 117.759 1.50 -GWB CD CE HE2 117.759 1.50 -GWB HE1 CE HE2 114.868 1.50 -GWB C6 N1 C2 124.963 1.50 -GWB C6 N1 HN1 116.865 1.86 -GWB C2 N1 HN1 118.172 1.50 -GWB N1 C6 O2 119.543 1.50 -GWB N1 C6 C5 117.893 2.33 -GWB O2 C6 C5 122.564 1.50 -GWB C6 C5 C4 118.515 1.50 -GWB C6 C5 C11 120.227 1.50 -GWB C4 C5 C11 121.257 1.50 -GWB C5 C4 O4 121.171 3.00 -GWB C5 C4 C3 120.894 1.50 -GWB O4 C4 C3 117.935 2.50 -GWB CA O4 C4 120.000 3.00 -GWB N1 C2 C3 119.207 1.50 -GWB N1 C2 C10 120.731 1.50 -GWB C3 C2 C10 120.062 1.50 -GWB C4 C3 C2 118.528 1.50 -GWB C4 C3 C7 122.674 1.50 -GWB C2 C3 C7 118.798 1.50 -GWB C3 C7 C8 119.747 1.50 -GWB C3 C7 H7 119.879 1.50 -GWB C8 C7 H7 120.374 1.50 -GWB C7 C8 C9 123.108 1.50 -GWB C7 C8 F 118.997 1.50 -GWB C9 C8 F 117.899 1.50 -GWB C8 C9 C10 118.550 1.50 -GWB C8 C9 H9 120.751 1.50 -GWB C10 C9 H9 120.699 1.50 -GWB C2 C10 C9 119.733 1.50 -GWB C2 C10 H10 120.385 1.50 -GWB C9 C10 H10 119.882 1.50 -GWB C5 C11 C12 111.728 1.50 -GWB C5 C11 C13 111.728 1.50 -GWB C5 C11 H11 107.644 1.50 -GWB C12 C11 C13 110.194 1.50 -GWB C12 C11 H11 107.649 1.50 -GWB C13 C11 H11 107.649 1.50 -GWB C11 C12 H121 109.530 1.50 -GWB C11 C12 H122 109.530 1.50 -GWB C11 C12 H123 109.530 1.50 -GWB H121 C12 H122 109.411 1.50 -GWB H121 C12 H123 109.411 1.50 -GWB H122 C12 H123 109.411 1.50 -GWB C11 C13 H131 109.530 1.50 -GWB C11 C13 H132 109.530 1.50 -GWB C11 C13 H133 109.530 1.50 -GWB H131 C13 H132 109.411 1.50 -GWB H131 C13 H133 109.411 1.50 -GWB H132 C13 H133 109.411 1.50 +GWB CB CA O4 180.000 3.00 +GWB CA CB CC 180.000 3.00 +GWB CB CC CD 119.131 1.61 +GWB CB CC CE 119.131 1.61 +GWB CB CC HC 115.697 1.50 +GWB CD CC CE 58.993 3.00 +GWB CD CC HC 115.973 1.50 +GWB CE CC HC 115.973 1.50 +GWB CC CD CE 60.506 1.50 +GWB CC CD HD1 117.799 1.59 +GWB CC CD HD2 117.799 1.59 +GWB CE CD HD1 117.797 2.46 +GWB CE CD HD2 117.797 2.46 +GWB HD1 CD HD2 114.685 3.00 +GWB CC CE CD 60.506 1.50 +GWB CC CE HE1 117.799 1.59 +GWB CC CE HE2 117.799 1.59 +GWB CD CE HE1 117.797 2.46 +GWB CD CE HE2 117.797 2.46 +GWB HE1 CE HE2 114.685 3.00 +GWB C6 N1 C2 124.922 1.50 +GWB C6 N1 HN1 116.938 2.86 +GWB C2 N1 HN1 118.140 2.30 +GWB N1 C6 O2 120.112 1.50 +GWB N1 C6 C5 117.318 1.50 +GWB O2 C6 C5 122.571 1.50 +GWB C6 C5 C4 119.442 1.50 +GWB C6 C5 C11 119.644 2.03 +GWB C4 C5 C11 120.915 1.72 +GWB C5 C4 O4 120.273 3.00 +GWB C5 C4 C3 120.910 1.80 +GWB O4 C4 C3 118.817 3.00 +GWB CA O4 C4 116.935 3.00 +GWB N1 C2 C3 119.106 1.50 +GWB N1 C2 C10 120.761 1.50 +GWB C3 C2 C10 120.133 1.50 +GWB C4 C3 C2 118.303 1.50 +GWB C4 C3 C7 122.882 1.94 +GWB C2 C3 C7 118.815 1.50 +GWB C3 C7 C8 119.539 1.50 +GWB C3 C7 H7 119.831 1.50 +GWB C8 C7 H7 120.631 1.50 +GWB C7 C8 C9 123.334 1.50 +GWB C7 C8 F 118.884 1.50 +GWB C9 C8 F 117.782 1.50 +GWB C8 C9 C10 118.438 1.50 +GWB C8 C9 H9 120.598 1.50 +GWB C10 C9 H9 120.964 2.39 +GWB C2 C10 C9 119.741 1.50 +GWB C2 C10 H10 120.407 1.50 +GWB C9 C10 H10 119.852 1.50 +GWB C5 C11 C12 111.723 1.97 +GWB C5 C11 C13 111.723 1.97 +GWB C5 C11 H11 107.649 1.50 +GWB C12 C11 C13 110.205 1.68 +GWB C12 C11 H11 107.636 1.50 +GWB C13 C11 H11 107.636 1.50 +GWB C11 C12 H121 109.530 1.50 +GWB C11 C12 H122 109.530 1.50 +GWB C11 C12 H123 109.530 1.50 +GWB H121 C12 H122 109.394 1.50 +GWB H121 C12 H123 109.394 1.50 +GWB H122 C12 H123 109.394 1.50 +GWB C11 C13 H131 109.530 1.50 +GWB C11 C13 H132 109.530 1.50 +GWB C11 C13 H133 109.530 1.50 +GWB H131 C13 H132 109.394 1.50 +GWB H131 C13 H133 109.394 1.50 +GWB H132 C13 H133 109.394 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -193,25 +237,24 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -GWB other_tor_1 O4 CA CB CC 180.000 10.0 1 -GWB sp3_sp3_21 CD CC CE HE2 60.000 10.0 3 -GWB const_sp2_sp2_1 N1 C2 C3 C4 0.000 5.0 2 -GWB sp3_sp3_28 C5 C11 C12 H121 180.000 10.0 3 -GWB const_sp2_sp2_7 C4 C3 C7 C8 180.000 5.0 2 -GWB const_10 C3 C7 C8 F 180.000 10.0 2 -GWB const_15 F C8 C9 C10 180.000 10.0 2 -GWB const_17 C2 C10 C9 C8 0.000 10.0 2 -GWB sp3_sp3_34 H11 C11 C12 H121 -60.000 10.0 3 -GWB sp3_sp3_40 C5 C11 C13 H131 60.000 10.0 3 -GWB sp3_sp3_1 CB CC CD CE 60.000 10.0 3 -GWB sp3_sp3_25 HC CC CE CD -60.000 10.0 3 -GWB const_40 C10 C2 N1 HN1 0.000 10.0 2 -GWB const_23 O2 C6 N1 C2 180.000 10.0 2 -GWB const_28 C11 C5 C6 O2 0.000 10.0 2 -GWB sp2_sp3_5 C4 C5 C11 C12 90.000 10.0 6 -GWB const_32 O4 C4 C5 C11 0.000 10.0 2 -GWB const_42 C9 C10 C2 N1 180.000 10.0 2 -GWB const_34 C2 C3 C4 O4 180.000 10.0 2 +GWB const_0 N1 C2 C3 C4 0.000 0.0 1 +GWB const_1 H10 C10 C2 C3 180.000 0.0 1 +GWB const_2 C4 C3 C7 C8 180.000 0.0 1 +GWB const_3 C3 C7 C8 F 180.000 0.0 1 +GWB const_4 F C8 C9 C10 180.000 0.0 1 +GWB const_5 C2 C10 C9 C8 0.000 0.0 1 +GWB sp3_sp3_1 C13 C11 C12 H122 180.000 10.0 3 +GWB sp3_sp3_2 C12 C11 C13 H132 -60.000 10.0 3 +GWB sp3_sp3_3 CB CC CD CE 60.000 10.0 3 +GWB sp3_sp3_4 CB CC CE HE1 180.000 10.0 3 +GWB const_6 C3 C2 N1 HN1 180.000 0.0 1 +GWB const_7 O2 C6 N1 C2 180.000 0.0 1 +GWB const_8 C11 C5 C6 O2 0.000 0.0 1 +GWB sp2_sp3_1 C6 C5 C11 H11 30.000 20.0 6 +GWB const_9 O4 C4 C5 C11 0.000 0.0 1 +GWB sp2_sp2_1 C3 C4 O4 CA 0.000 5.0 2 +GWB const_10 C2 C3 C4 O4 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -220,50 +263,80 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -GWB chir_1 CC CB CD CE both -GWB chir_2 C11 C5 C12 C13 both +GWB chir_1 CC CB CD CE both +GWB chir_2 C11 C5 C12 C13 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -GWB plan-1 C10 0.020 -GWB plan-1 C11 0.020 -GWB plan-1 C2 0.020 -GWB plan-1 C3 0.020 -GWB plan-1 C4 0.020 -GWB plan-1 C5 0.020 -GWB plan-1 C6 0.020 -GWB plan-1 C7 0.020 -GWB plan-1 C8 0.020 -GWB plan-1 C9 0.020 -GWB plan-1 F 0.020 -GWB plan-1 H10 0.020 -GWB plan-1 H7 0.020 -GWB plan-1 H9 0.020 -GWB plan-1 HN1 0.020 -GWB plan-1 N1 0.020 -GWB plan-1 O2 0.020 -GWB plan-1 O4 0.020 +GWB plan-1 C10 0.020 +GWB plan-1 C2 0.020 +GWB plan-1 C3 0.020 +GWB plan-1 C4 0.020 +GWB plan-1 C7 0.020 +GWB plan-1 C8 0.020 +GWB plan-1 C9 0.020 +GWB plan-1 F 0.020 +GWB plan-1 H10 0.020 +GWB plan-1 H7 0.020 +GWB plan-1 H9 0.020 +GWB plan-1 N1 0.020 +GWB plan-2 C10 0.020 +GWB plan-2 C11 0.020 +GWB plan-2 C2 0.020 +GWB plan-2 C3 0.020 +GWB plan-2 C4 0.020 +GWB plan-2 C5 0.020 +GWB plan-2 C6 0.020 +GWB plan-2 C7 0.020 +GWB plan-2 HN1 0.020 +GWB plan-2 N1 0.020 +GWB plan-2 O2 0.020 +GWB plan-2 O4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +GWB ring-1 C2 YES +GWB ring-1 C3 YES +GWB ring-1 C7 YES +GWB ring-1 C8 YES +GWB ring-1 C9 YES +GWB ring-1 C10 YES +GWB ring-2 N1 YES +GWB ring-2 C6 YES +GWB ring-2 C5 YES +GWB ring-2 C4 YES +GWB ring-2 C2 YES +GWB ring-2 C3 YES +GWB ring-3 CC NO +GWB ring-3 CD NO +GWB ring-3 CE NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -GWB SMILES ACDLabs 10.04 Fc3ccc2c(C(OC#CC1CC1)=C(C(=O)N2)C(C)C)c3 -GWB SMILES_CANONICAL CACTVS 3.341 CC(C)C1=C(OC#CC2CC2)c3cc(F)ccc3NC1=O -GWB SMILES CACTVS 3.341 CC(C)C1=C(OC#CC2CC2)c3cc(F)ccc3NC1=O -GWB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C1=C(c2cc(ccc2NC1=O)F)OC#CC3CC3 -GWB SMILES "OpenEye OEToolkits" 1.5.0 CC(C)C1=C(c2cc(ccc2NC1=O)F)OC#CC3CC3 -GWB InChI InChI 1.03 InChI=1S/C17H16FNO2/c1-10(2)15-16(21-8-7-11-3-4-11)13-9-12(18)5-6-14(13)19-17(15)20/h5-6,9-11H,3-4H2,1-2H3,(H,19,20) -GWB InChIKey InChI 1.03 YVJFHKQYMKKIHK-UHFFFAOYSA-N +GWB SMILES ACDLabs 10.04 "Fc3ccc2c(C(OC#CC1CC1)=C(C(=O)N2)C(C)C)c3" +GWB SMILES_CANONICAL CACTVS 3.341 "CC(C)C1=C(OC#CC2CC2)c3cc(F)ccc3NC1=O" +GWB SMILES CACTVS 3.341 "CC(C)C1=C(OC#CC2CC2)c3cc(F)ccc3NC1=O" +GWB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C1=C(c2cc(ccc2NC1=O)F)OC#CC3CC3" +GWB SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C1=C(c2cc(ccc2NC1=O)F)OC#CC3CC3" +GWB InChI InChI 1.03 "InChI=1S/C17H16FNO2/c1-10(2)15-16(21-8-7-11-3-4-11)13-9-12(18)5-6-14(13)19-17(15)20/h5-6,9-11H,3-4H2,1-2H3,(H,19,20)" +GWB InChIKey InChI 1.03 YVJFHKQYMKKIHK-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -GWB acedrg 243 "dictionary generator" -GWB acedrg_database 11 "data source" -GWB rdkit 2017.03.2 "Chemoinformatics tool" -GWB refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GWB acedrg 326 "dictionary generator" +GWB acedrg_database 12 "data source" +GWB rdkit 2023.03.3 "Chemoinformatics tool" +GWB servalcat 0.4.120 'optimization tool' diff --git a/g/GWI.cif b/g/GWI.cif index 1885f2f9c..141a9de3c 100644 --- a/g/GWI.cif +++ b/g/GWI.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,149 +7,215 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -GWI GWI N-({4-[({4-chloro-2-[(3-chloro-5-cyanophenyl)carbonyl]phenoxy}acetyl)amino]-3-methylphenyl}sulfonyl)propanamide NON-POLYMER 59 38 . -# +GWI GWI "N-({4-[({4-chloro-2-[(3-chloro-5-cyanophenyl)carbonyl]phenoxy}acetyl)amino]-3-methylphenyl}sulfonyl)propanamide" NON-POLYMER 59 38 . + data_comp_GWI -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -GWI C1 C CR6 0 -3.618 -35.223 23.148 -GWI C2 C CR6 0 -3.078 -35.487 24.418 -GWI C3 C CR16 0 -2.582 -36.769 24.685 -GWI C6 C CR16 0 -3.640 -36.228 22.180 -GWI C4 C CR6 0 -2.621 -37.743 23.721 -GWI C5 C CR16 0 -3.149 -37.483 22.466 -GWI CL CL CL 0 -1.999 -39.331 24.075 -GWI C7 C C 0 -2.995 -34.478 25.526 -GWI O1 O O 0 -4.007 -33.899 25.899 -GWI C8 C CR6 0 -1.692 -34.186 26.191 -GWI C9 C CR16 0 -0.524 -34.031 25.444 -GWI C10 C CR6 0 0.670 -33.764 26.074 -GWI C11 C CR16 0 0.740 -33.644 27.451 -GWI C12 C CR6 0 -0.418 -33.795 28.215 -GWI C13 C CR16 0 -1.627 -34.066 27.583 -GWI CL1 CL CL 0 2.117 -33.574 25.124 -GWI O2 O O2 0 -4.085 -33.933 22.949 -GWI C15 C CH2 0 -4.983 -33.588 21.892 -GWI C16 C C 0 -6.323 -34.276 22.012 -GWI O3 O O 0 -6.878 -34.664 20.992 -GWI N1 N NH1 0 -6.826 -34.412 23.252 -GWI C17 C CR6 0 -7.894 -35.258 23.661 -GWI C18 C CR6 0 -9.037 -34.681 24.232 -GWI C23 C CH3 0 -9.155 -33.182 24.425 -GWI C19 C CR16 0 -10.082 -35.528 24.627 -GWI C20 C CR6 0 -9.990 -36.906 24.455 -GWI C21 C CR16 0 -8.851 -37.458 23.887 -GWI C22 C CR16 0 -7.807 -36.635 23.490 -GWI N3 N NH1 0 -12.198 -38.243 23.612 -GWI C14 C C 0 -12.889 -37.279 22.890 -GWI C24 C CH2 0 -13.649 -37.802 21.707 -GWI S S S3 0 -11.317 -37.956 24.961 -GWI O4 O O 0 -12.152 -37.237 25.871 -GWI C25 C CH3 0 -14.937 -38.471 22.080 -GWI O6 O O 0 -12.881 -36.108 23.184 -GWI O5 O O 0 -10.764 -39.213 25.358 -GWI C26 C CSP 0 -0.363 -33.673 29.650 -GWI N2 N NSP 0 -0.314 -33.541 30.790 -GWI H3 H H 0 -2.219 -36.966 25.530 -GWI H6 H H 0 -3.997 -36.061 21.331 -GWI H5 H H 0 -3.171 -38.157 21.813 -GWI H9 H H 0 -0.553 -34.109 24.507 -GWI H11 H H 0 1.561 -33.461 27.865 -GWI H13 H H 0 -2.416 -34.170 28.099 -GWI H15 H H 0 -4.578 -33.818 21.034 -GWI H15A H H 0 -5.124 -32.621 21.901 -GWI HN1 H H 0 -6.456 -33.933 23.884 -GWI H23 H H 0 -9.948 -32.979 24.948 -GWI H23A H H 0 -9.223 -32.747 23.559 -GWI H23B H H 0 -8.370 -32.851 24.890 -GWI H19 H H 0 -10.850 -35.152 25.009 -GWI H21 H H 0 -8.784 -38.388 23.769 -GWI H22 H H 0 -7.044 -37.004 23.109 -GWI HN3 H H 0 -12.215 -39.071 23.356 -GWI H24 H H 0 -13.085 -38.442 21.224 -GWI H24A H H 0 -13.842 -37.056 21.099 -GWI H25 H H 0 -15.407 -38.745 21.273 -GWI H25A H H 0 -15.493 -37.850 22.582 -GWI H25B H H 0 -14.751 -39.253 22.628 +GWI C1 C1 C CR6 0 -3.056 0.063 1.609 +GWI C2 C2 C CR6 0 -3.538 1.348 1.323 +GWI C3 C3 C CR16 0 -3.718 2.241 2.387 +GWI C6 C6 C CR16 0 -2.658 -0.255 2.938 +GWI C4 C4 C CR6 0 -3.347 1.904 3.662 +GWI C5 C5 C CR16 0 -2.817 0.661 3.948 +GWI CL CL CL CL 0 -3.550 3.062 4.947 +GWI C7 C7 C C 0 -4.037 1.852 -0.017 +GWI O1 O1 O O 0 -3.749 2.995 -0.359 +GWI C8 C8 C CR6 0 -4.953 1.048 -0.890 +GWI C9 C9 C CR16 0 -5.056 1.355 -2.247 +GWI C10 C10 C CR6 0 -5.911 0.653 -3.060 +GWI C11 C11 C CR16 0 -6.739 -0.324 -2.552 +GWI C12 C12 C CR6 0 -6.694 -0.613 -1.193 +GWI C13 C13 C CR16 0 -5.825 0.094 -0.371 +GWI CL1 CL1 CL CL 0 -5.964 1.019 -4.762 +GWI O2 O2 O O 0 -2.932 -0.715 0.466 +GWI C15 C15 C CH2 0 -2.400 -2.043 0.475 +GWI C16 C16 C C 0 -0.899 -2.061 0.670 +GWI O3 O3 O O 0 -0.424 -3.079 1.156 +GWI N1 N1 N NH1 0 -0.207 -0.953 0.321 +GWI C17 C17 C CR6 0 1.174 -0.609 0.481 +GWI C18 C18 C CR6 0 1.525 0.753 0.496 +GWI C23 C23 C CH3 0 0.483 1.859 0.440 +GWI C19 C19 C CR16 0 2.870 1.094 0.637 +GWI C20 C20 C CR6 0 3.847 0.114 0.701 +GWI C21 C21 C CR16 0 3.498 -1.223 0.654 +GWI C22 C22 C CR16 0 2.174 -1.578 0.525 +GWI N3 N3 N NH1 0 6.390 -0.425 -0.122 +GWI C14 C14 C C 0 6.279 -0.469 -1.508 +GWI C24 C24 C CH2 0 7.184 -1.458 -2.212 +GWI S S S S3 0 5.544 0.580 0.869 +GWI O4 O4 O O 0 5.718 1.903 0.354 +GWI C25 C25 C CH3 0 8.551 -0.899 -2.520 +GWI O6 O6 O O 0 5.508 0.230 -2.125 +GWI O5 O5 O O 0 5.953 0.281 2.206 +GWI C26 C26 C CSP 0 -7.551 -1.631 -0.641 +GWI N2 N2 N NSP 0 -8.233 -2.437 -0.202 +GWI H3 H3 H H 0 -4.076 3.093 2.223 +GWI H6 H6 H H 0 -2.296 -1.095 3.136 +GWI H5 H5 H H 0 -2.567 0.442 4.827 +GWI H9 H9 H H 0 -4.492 2.004 -2.621 +GWI H11 H11 H H 0 -7.326 -0.788 -3.122 +GWI H13 H13 H H 0 -5.792 -0.113 0.552 +GWI H15 H15 H H 0 -2.616 -2.477 -0.374 +GWI H15A H15A H H 0 -2.825 -2.559 1.188 +GWI HN1 HN1 H H 0 -0.680 -0.390 -0.159 +GWI H23 H23 H H 0 0.885 2.712 0.675 +GWI H23A H23A H H 0 -0.233 1.664 1.067 +GWI H23B H23B H H 0 0.117 1.914 -0.459 +GWI H19 H19 H H 0 3.111 2.002 0.674 +GWI H21 H21 H H 0 4.159 -1.886 0.701 +GWI H22 H22 H H 0 1.944 -2.486 0.490 +GWI HN3 HN3 H H 0 6.942 -0.955 0.299 +GWI H24 H24 H H 0 6.759 -1.735 -3.052 +GWI H24A H24A H H 0 7.285 -2.256 -1.651 +GWI H25 H25 H H 0 9.090 -1.580 -2.962 +GWI H25A H25A H H 0 8.987 -0.629 -1.692 +GWI H25B H25B H H 0 8.463 -0.126 -3.106 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GWI C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +GWI C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]O){1|Cl<1>,1|C<3>,1|H<1>} +GWI C3 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|O<2>} +GWI C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|Cl<1>,2|C<3>} +GWI C4 C[6a](C[6a]C[6a]H)2(Cl){1|H<1>,2|C<3>} +GWI C5 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +GWI CL Cl(C[6a]C[6a]2) +GWI C7 C(C[6a]C[6a]2)2(O) +GWI O1 O(CC[6a]2) +GWI C8 C[6a](C[6a]C[6a]H)2(CC[6a]O){1|Cl<1>,1|C<2>,1|C<3>} +GWI C9 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,2|H<1>} +GWI C10 C[6a](C[6a]C[6a]H)2(Cl){1|C<2>,2|C<3>} +GWI C11 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,2|H<1>} +GWI C12 C[6a](C[6a]C[6a]H)2(CN){1|Cl<1>,2|C<3>} +GWI C13 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +GWI CL1 Cl(C[6a]C[6a]2) +GWI O2 O(C[6a]C[6a]2)(CCHH) +GWI C15 C(OC[6a])(CNO)(H)2 +GWI C16 C(NC[6a]H)(CHHO)(O) +GWI O3 O(CCN) +GWI N1 N(C[6a]C[6a]2)(CCO)(H) +GWI C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCH){1|C<3>,2|H<1>} +GWI C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CH3){1|C<3>,1|H<1>,1|S<4>} +GWI C23 C(C[6a]C[6a]2)(H)3 +GWI C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +GWI C20 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|C<4>,1|H<1>} +GWI C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +GWI C22 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|S<4>} +GWI N3 N(SC[6a]OO)(CCO)(H) +GWI C14 C(CCHH)(NHS)(O) +GWI C24 C(CH3)(CNO)(H)2 +GWI S S(C[6a]C[6a]2)(NCH)(O)2 +GWI O4 O(SC[6a]NO) +GWI C25 C(CCHH)(H)3 +GWI O6 O(CCN) +GWI O5 O(SC[6a]NO) +GWI C26 C(C[6a]C[6a]2)(N) +GWI N2 N(CC[6a]) +GWI H3 H(C[6a]C[6a]2) +GWI H6 H(C[6a]C[6a]2) +GWI H5 H(C[6a]C[6a]2) +GWI H9 H(C[6a]C[6a]2) +GWI H11 H(C[6a]C[6a]2) +GWI H13 H(C[6a]C[6a]2) +GWI H15 H(CCHO) +GWI H15A H(CCHO) +GWI HN1 H(NC[6a]C) +GWI H23 H(CC[6a]HH) +GWI H23A H(CC[6a]HH) +GWI H23B H(CC[6a]HH) +GWI H19 H(C[6a]C[6a]2) +GWI H21 H(C[6a]C[6a]2) +GWI H22 H(C[6a]C[6a]2) +GWI HN3 H(NCS) +GWI H24 H(CCCH) +GWI H24A H(CCCH) +GWI H25 H(CCHH) +GWI H25A H(CCHH) +GWI H25B H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -GWI C1 C2 SINGLE y 1.398 0.0100 1.398 0.0100 -GWI C1 C6 DOUBLE y 1.388 0.0100 1.388 0.0100 -GWI C1 O2 SINGLE n 1.377 0.0110 1.377 0.0110 -GWI C2 C3 DOUBLE y 1.396 0.0100 1.396 0.0100 -GWI C2 C7 SINGLE n 1.495 0.0146 1.495 0.0146 -GWI C3 C4 SINGLE y 1.369 0.0100 1.369 0.0100 -GWI C6 C5 SINGLE y 1.373 0.0100 1.373 0.0100 -GWI C4 C5 DOUBLE y 1.384 0.0100 1.384 0.0100 -GWI C4 CL SINGLE n 1.742 0.0100 1.742 0.0100 -GWI C7 O1 DOUBLE n 1.224 0.0110 1.224 0.0110 -GWI C7 C8 SINGLE n 1.489 0.0100 1.489 0.0100 -GWI C8 C9 DOUBLE y 1.391 0.0100 1.391 0.0100 -GWI C8 C13 SINGLE y 1.393 0.0115 1.393 0.0115 -GWI C9 C10 SINGLE y 1.372 0.0110 1.372 0.0110 -GWI C10 C11 DOUBLE y 1.380 0.0117 1.380 0.0117 -GWI C10 CL1 SINGLE n 1.741 0.0100 1.741 0.0100 -GWI C11 C12 SINGLE y 1.391 0.0100 1.391 0.0100 -GWI C12 C13 DOUBLE y 1.387 0.0100 1.387 0.0100 -GWI C12 C26 SINGLE n 1.441 0.0104 1.441 0.0104 -GWI O2 C15 SINGLE n 1.424 0.0100 1.424 0.0100 -GWI C15 C16 SINGLE n 1.508 0.0100 1.508 0.0100 -GWI C16 O3 DOUBLE n 1.223 0.0100 1.223 0.0100 -GWI C16 N1 SINGLE n 1.343 0.0100 1.343 0.0100 -GWI N1 C17 SINGLE n 1.419 0.0123 1.419 0.0123 -GWI C17 C18 DOUBLE y 1.395 0.0105 1.395 0.0105 -GWI C17 C22 SINGLE y 1.387 0.0100 1.387 0.0100 -GWI C18 C23 SINGLE n 1.513 0.0151 1.513 0.0151 -GWI C18 C19 SINGLE y 1.394 0.0120 1.394 0.0120 -GWI C19 C20 DOUBLE y 1.387 0.0100 1.387 0.0100 -GWI C20 C21 SINGLE y 1.384 0.0100 1.384 0.0100 -GWI C20 S SINGLE n 1.762 0.0152 1.762 0.0152 -GWI C21 C22 DOUBLE y 1.378 0.0174 1.378 0.0174 -GWI N3 C14 SINGLE n 1.386 0.0100 1.386 0.0100 -GWI N3 S SINGLE n 1.632 0.0167 1.632 0.0167 -GWI C14 C24 SINGLE n 1.500 0.0100 1.500 0.0100 -GWI C14 O6 DOUBLE n 1.207 0.0100 1.207 0.0100 -GWI C24 C25 SINGLE n 1.498 0.0200 1.498 0.0200 -GWI S O4 DOUBLE n 1.429 0.0100 1.429 0.0100 -GWI S O5 DOUBLE n 1.429 0.0100 1.429 0.0100 -GWI C26 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -GWI C3 H3 SINGLE n 1.082 0.0130 0.940 0.0137 -GWI C6 H6 SINGLE n 1.082 0.0130 0.937 0.0135 -GWI C5 H5 SINGLE n 1.082 0.0130 0.939 0.0186 -GWI C9 H9 SINGLE n 1.082 0.0130 0.941 0.0156 -GWI C11 H11 SINGLE n 1.082 0.0130 0.938 0.0130 -GWI C13 H13 SINGLE n 1.082 0.0130 0.948 0.0147 -GWI C15 H15 SINGLE n 1.089 0.0100 0.977 0.0137 -GWI C15 H15A SINGLE n 1.089 0.0100 0.977 0.0137 -GWI N1 HN1 SINGLE n 1.016 0.0100 0.874 0.0200 -GWI C23 H23 SINGLE n 1.089 0.0100 0.971 0.0135 -GWI C23 H23A SINGLE n 1.089 0.0100 0.971 0.0135 -GWI C23 H23B SINGLE n 1.089 0.0100 0.971 0.0135 -GWI C19 H19 SINGLE n 1.082 0.0130 0.937 0.0100 -GWI C21 H21 SINGLE n 1.082 0.0130 0.941 0.0197 -GWI C22 H22 SINGLE n 1.082 0.0130 0.930 0.0100 -GWI N3 HN3 SINGLE n 1.016 0.0100 0.867 0.0103 -GWI C24 H24 SINGLE n 1.089 0.0100 0.981 0.0185 -GWI C24 H24A SINGLE n 1.089 0.0100 0.981 0.0185 -GWI C25 H25 SINGLE n 1.089 0.0100 0.973 0.0141 -GWI C25 H25A SINGLE n 1.089 0.0100 0.973 0.0141 -GWI C25 H25B SINGLE n 1.089 0.0100 0.973 0.0141 +GWI C1 C2 SINGLE y 1.395 0.0100 1.395 0.0100 +GWI C1 C6 DOUBLE y 1.394 0.0200 1.394 0.0200 +GWI C1 O2 SINGLE n 1.378 0.0100 1.378 0.0100 +GWI C2 C3 DOUBLE y 1.397 0.0100 1.397 0.0100 +GWI C2 C7 SINGLE n 1.489 0.0173 1.489 0.0173 +GWI C3 C4 SINGLE y 1.371 0.0100 1.371 0.0100 +GWI C6 C5 SINGLE y 1.374 0.0100 1.374 0.0100 +GWI C4 C5 DOUBLE y 1.385 0.0100 1.385 0.0100 +GWI C4 CL SINGLE n 1.742 0.0100 1.742 0.0100 +GWI C7 O1 DOUBLE n 1.224 0.0108 1.224 0.0108 +GWI C7 C8 SINGLE n 1.490 0.0101 1.490 0.0101 +GWI C8 C9 DOUBLE y 1.391 0.0100 1.391 0.0100 +GWI C8 C13 SINGLE y 1.389 0.0100 1.389 0.0100 +GWI C9 C10 SINGLE y 1.373 0.0131 1.373 0.0131 +GWI C10 C11 DOUBLE y 1.380 0.0100 1.380 0.0100 +GWI C10 CL1 SINGLE n 1.741 0.0122 1.741 0.0122 +GWI C11 C12 SINGLE y 1.391 0.0100 1.391 0.0100 +GWI C12 C13 DOUBLE y 1.389 0.0100 1.389 0.0100 +GWI C12 C26 SINGLE n 1.441 0.0105 1.441 0.0105 +GWI O2 C15 SINGLE n 1.424 0.0100 1.424 0.0100 +GWI C15 C16 SINGLE n 1.509 0.0100 1.509 0.0100 +GWI C16 O3 DOUBLE n 1.223 0.0100 1.223 0.0100 +GWI C16 N1 SINGLE n 1.343 0.0100 1.343 0.0100 +GWI N1 C17 SINGLE n 1.421 0.0100 1.421 0.0100 +GWI C17 C18 DOUBLE y 1.394 0.0116 1.394 0.0116 +GWI C17 C22 SINGLE y 1.387 0.0100 1.387 0.0100 +GWI C18 C23 SINGLE n 1.510 0.0151 1.510 0.0151 +GWI C18 C19 SINGLE y 1.392 0.0109 1.392 0.0109 +GWI C19 C20 DOUBLE y 1.388 0.0114 1.388 0.0114 +GWI C20 C21 SINGLE y 1.386 0.0100 1.386 0.0100 +GWI C20 S SINGLE n 1.762 0.0140 1.762 0.0140 +GWI C21 C22 DOUBLE y 1.378 0.0156 1.378 0.0156 +GWI N3 C14 SINGLE n 1.386 0.0100 1.386 0.0100 +GWI N3 S SINGLE n 1.642 0.0162 1.642 0.0162 +GWI C14 C24 SINGLE n 1.511 0.0122 1.511 0.0122 +GWI C14 O6 DOUBLE n 1.209 0.0100 1.209 0.0100 +GWI C24 C25 SINGLE n 1.508 0.0200 1.508 0.0200 +GWI S O4 DOUBLE n 1.430 0.0100 1.430 0.0100 +GWI S O5 DOUBLE n 1.430 0.0100 1.430 0.0100 +GWI C26 N2 TRIPLE n 1.143 0.0104 1.143 0.0104 +GWI C3 H3 SINGLE n 1.085 0.0150 0.939 0.0139 +GWI C6 H6 SINGLE n 1.085 0.0150 0.937 0.0134 +GWI C5 H5 SINGLE n 1.085 0.0150 0.939 0.0157 +GWI C9 H9 SINGLE n 1.085 0.0150 0.939 0.0139 +GWI C11 H11 SINGLE n 1.085 0.0150 0.940 0.0158 +GWI C13 H13 SINGLE n 1.085 0.0150 0.947 0.0149 +GWI C15 H15 SINGLE n 1.092 0.0100 0.977 0.0126 +GWI C15 H15A SINGLE n 1.092 0.0100 0.977 0.0126 +GWI N1 HN1 SINGLE n 1.013 0.0120 0.879 0.0200 +GWI C23 H23 SINGLE n 1.092 0.0100 0.972 0.0144 +GWI C23 H23A SINGLE n 1.092 0.0100 0.972 0.0144 +GWI C23 H23B SINGLE n 1.092 0.0100 0.972 0.0144 +GWI C19 H19 SINGLE n 1.085 0.0150 0.940 0.0104 +GWI C21 H21 SINGLE n 1.085 0.0150 0.937 0.0168 +GWI C22 H22 SINGLE n 1.085 0.0150 0.941 0.0200 +GWI N3 HN3 SINGLE n 1.013 0.0120 0.871 0.0200 +GWI C24 H24 SINGLE n 1.092 0.0100 0.981 0.0200 +GWI C24 H24A SINGLE n 1.092 0.0100 0.981 0.0200 +GWI C25 H25 SINGLE n 1.092 0.0100 0.974 0.0137 +GWI C25 H25A SINGLE n 1.092 0.0100 0.974 0.0137 +GWI C25 H25B SINGLE n 1.092 0.0100 0.974 0.0137 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -158,107 +223,108 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -GWI C2 C1 C6 120.237 1.50 -GWI C2 C1 O2 116.644 2.15 -GWI C6 C1 O2 123.119 1.50 -GWI C1 C2 C3 118.642 1.50 -GWI C1 C2 C7 123.219 2.01 -GWI C3 C2 C7 118.139 2.02 -GWI C2 C3 C4 120.290 1.50 -GWI C2 C3 H3 119.883 1.50 -GWI C4 C3 H3 119.826 1.50 -GWI C1 C6 C5 120.058 1.50 -GWI C1 C6 H6 120.132 1.50 -GWI C5 C6 H6 119.809 1.50 -GWI C3 C4 C5 121.232 1.50 -GWI C3 C4 CL 119.478 1.50 -GWI C5 C4 CL 119.291 1.50 -GWI C6 C5 C4 119.540 1.50 -GWI C6 C5 H5 120.152 1.50 -GWI C4 C5 H5 120.308 1.50 -GWI C2 C7 O1 119.862 1.50 -GWI C2 C7 C8 120.363 1.50 -GWI O1 C7 C8 119.776 1.50 -GWI C7 C8 C9 120.385 2.12 -GWI C7 C8 C13 120.472 2.02 -GWI C9 C8 C13 119.143 1.50 -GWI C8 C9 C10 120.367 1.50 -GWI C8 C9 H9 119.681 1.50 -GWI C10 C9 H9 119.952 1.50 -GWI C9 C10 C11 121.249 1.50 -GWI C9 C10 CL1 119.375 1.50 -GWI C11 C10 CL1 119.375 1.50 -GWI C10 C11 C12 119.566 1.50 -GWI C10 C11 H11 119.996 1.50 -GWI C12 C11 H11 120.437 1.50 -GWI C11 C12 C13 119.384 1.50 -GWI C11 C12 C26 120.405 1.50 -GWI C13 C12 C26 120.211 1.50 -GWI C8 C13 C12 120.290 1.50 -GWI C8 C13 H13 119.732 1.50 -GWI C12 C13 H13 119.977 1.50 -GWI C1 O2 C15 118.712 1.60 -GWI O2 C15 C16 110.076 2.15 -GWI O2 C15 H15 109.578 1.50 -GWI O2 C15 H15A 109.578 1.50 -GWI C16 C15 H15 109.457 1.50 -GWI C16 C15 H15A 109.457 1.50 -GWI H15 C15 H15A 108.122 1.50 -GWI C15 C16 O3 119.355 1.55 -GWI C15 C16 N1 115.820 1.80 -GWI O3 C16 N1 124.825 1.50 -GWI C16 N1 C17 127.338 2.00 -GWI C16 N1 HN1 116.688 1.51 -GWI C17 N1 HN1 115.974 2.41 -GWI N1 C17 C18 118.417 1.52 -GWI N1 C17 C22 121.180 1.70 -GWI C18 C17 C22 120.403 1.50 -GWI C17 C18 C23 121.283 1.50 -GWI C17 C18 C19 118.117 1.50 -GWI C23 C18 C19 120.599 1.50 -GWI C18 C23 H23 109.584 1.50 -GWI C18 C23 H23A 109.584 1.50 -GWI C18 C23 H23B 109.584 1.50 -GWI H23 C23 H23A 109.348 1.50 -GWI H23 C23 H23B 109.348 1.50 -GWI H23A C23 H23B 109.348 1.50 -GWI C18 C19 C20 120.686 1.50 -GWI C18 C19 H19 119.144 1.50 -GWI C20 C19 H19 120.169 1.50 -GWI C19 C20 C21 120.525 1.50 -GWI C19 C20 S 119.616 1.50 -GWI C21 C20 S 119.859 1.50 -GWI C20 C21 C22 120.089 1.50 -GWI C20 C21 H21 120.101 1.50 -GWI C22 C21 H21 119.810 1.50 -GWI C17 C22 C21 120.180 1.50 -GWI C17 C22 H22 119.731 1.50 -GWI C21 C22 H22 120.089 1.50 -GWI C14 N3 S 124.209 1.50 -GWI C14 N3 HN3 119.959 2.55 -GWI S N3 HN3 115.848 2.62 -GWI N3 C14 C24 114.903 1.50 -GWI N3 C14 O6 122.500 1.50 -GWI C24 C14 O6 122.597 1.50 -GWI C14 C24 C25 113.335 1.50 -GWI C14 C24 H24 108.929 1.50 -GWI C14 C24 H24A 108.929 1.50 -GWI C25 C24 H24 109.044 1.50 -GWI C25 C24 H24A 109.044 1.50 -GWI H24 C24 H24A 107.827 1.50 -GWI C20 S N3 105.281 1.50 -GWI C20 S O4 107.960 1.50 -GWI C20 S O5 107.960 1.50 -GWI N3 S O4 106.390 2.83 -GWI N3 S O5 106.390 2.83 -GWI O4 S O5 119.599 1.50 -GWI C24 C25 H25 109.502 1.50 -GWI C24 C25 H25A 109.502 1.50 -GWI C24 C25 H25B 109.502 1.50 -GWI H25 C25 H25A 109.380 1.50 -GWI H25 C25 H25B 109.380 1.50 -GWI H25A C25 H25B 109.380 1.50 -GWI C12 C26 N2 177.968 1.50 +GWI C2 C1 C6 120.270 1.50 +GWI C2 C1 O2 116.573 3.00 +GWI C6 C1 O2 123.156 2.58 +GWI C1 C2 C3 118.570 1.50 +GWI C1 C2 C7 122.534 3.00 +GWI C3 C2 C7 118.896 3.00 +GWI C2 C3 C4 120.334 1.50 +GWI C2 C3 H3 119.840 1.50 +GWI C4 C3 H3 119.826 1.50 +GWI C1 C6 C5 120.016 1.50 +GWI C1 C6 H6 120.099 1.50 +GWI C5 C6 H6 119.885 1.50 +GWI C3 C4 C5 121.270 1.50 +GWI C3 C4 CL 119.451 1.50 +GWI C5 C4 CL 119.279 1.50 +GWI C6 C5 C4 119.540 1.50 +GWI C6 C5 H5 120.149 1.50 +GWI C4 C5 H5 120.312 1.50 +GWI C2 C7 O1 119.914 1.59 +GWI C2 C7 C8 120.244 1.50 +GWI O1 C7 C8 119.842 1.66 +GWI C7 C8 C9 120.532 3.00 +GWI C7 C8 C13 120.401 3.00 +GWI C9 C8 C13 119.067 1.50 +GWI C8 C9 C10 120.353 1.50 +GWI C8 C9 H9 119.684 1.50 +GWI C10 C9 H9 119.963 1.50 +GWI C9 C10 C11 121.121 1.50 +GWI C9 C10 CL1 119.440 1.50 +GWI C11 C10 CL1 119.440 1.50 +GWI C10 C11 C12 119.318 1.50 +GWI C10 C11 H11 119.967 1.50 +GWI C12 C11 H11 120.715 1.50 +GWI C11 C12 C13 119.395 1.50 +GWI C11 C12 C26 120.206 1.50 +GWI C13 C12 C26 120.399 1.50 +GWI C8 C13 C12 120.747 1.50 +GWI C8 C13 H13 119.471 1.50 +GWI C12 C13 H13 119.781 1.50 +GWI C1 O2 C15 118.077 1.50 +GWI O2 C15 C16 109.987 3.00 +GWI O2 C15 H15 109.547 1.50 +GWI O2 C15 H15A 109.547 1.50 +GWI C16 C15 H15 109.547 1.50 +GWI C16 C15 H15A 109.547 1.50 +GWI H15 C15 H15A 108.228 1.50 +GWI C15 C16 O3 119.575 2.46 +GWI C15 C16 N1 115.551 2.53 +GWI O3 C16 N1 124.874 1.50 +GWI C16 N1 C17 128.416 1.50 +GWI C16 N1 HN1 115.898 3.00 +GWI C17 N1 HN1 115.687 3.00 +GWI N1 C17 C18 118.463 2.08 +GWI N1 C17 C22 121.289 2.60 +GWI C18 C17 C22 120.248 1.50 +GWI C17 C18 C23 121.384 1.50 +GWI C17 C18 C19 117.965 1.96 +GWI C23 C18 C19 120.651 1.50 +GWI C18 C23 H23 109.579 1.50 +GWI C18 C23 H23A 109.579 1.50 +GWI C18 C23 H23B 109.579 1.50 +GWI H23 C23 H23A 109.334 1.91 +GWI H23 C23 H23B 109.334 1.91 +GWI H23A C23 H23B 109.334 1.91 +GWI C18 C19 C20 120.451 1.50 +GWI C18 C19 H19 119.377 1.50 +GWI C20 C19 H19 120.172 1.50 +GWI C19 C20 C21 121.418 1.50 +GWI C19 C20 S 118.871 1.50 +GWI C21 C20 S 119.711 1.50 +GWI C20 C21 C22 119.887 1.50 +GWI C20 C21 H21 120.157 1.50 +GWI C22 C21 H21 119.956 1.50 +GWI C17 C22 C21 120.032 1.50 +GWI C17 C22 H22 119.816 1.50 +GWI C21 C22 H22 120.152 1.50 +GWI C14 N3 S 124.852 1.50 +GWI C14 N3 HN3 119.522 2.37 +GWI S N3 HN3 115.625 3.00 +GWI N3 C14 C24 115.069 1.50 +GWI N3 C14 O6 122.517 1.50 +GWI C24 C14 O6 122.413 2.07 +GWI C14 C24 C25 113.072 3.00 +GWI C14 C24 H24 108.979 1.50 +GWI C14 C24 H24A 108.979 1.50 +GWI C25 C24 H24 108.930 2.36 +GWI C25 C24 H24A 108.930 2.36 +GWI H24 C24 H24A 107.921 2.42 +GWI C20 S N3 105.191 1.50 +GWI C20 S O4 107.904 1.50 +GWI C20 S O5 107.904 1.50 +GWI N3 S O4 106.503 3.00 +GWI N3 S O5 106.503 3.00 +GWI O4 S O5 119.639 1.50 +GWI C24 C25 H25 109.562 2.26 +GWI C24 C25 H25A 109.562 2.26 +GWI C24 C25 H25B 109.562 2.26 +GWI H25 C25 H25A 109.381 1.50 +GWI H25 C25 H25B 109.381 1.50 +GWI H25A C25 H25B 109.381 1.50 +GWI C12 C26 N2 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -269,38 +335,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -GWI const_44 O2 C1 C2 C7 0.000 10.0 2 -GWI sp2_sp2_1 C2 C1 O2 C15 180.000 5.0 2 -GWI const_63 O2 C1 C6 C5 180.000 10.0 2 -GWI const_sp2_sp2_7 CL1 C10 C9 C8 180.000 5.0 2 -GWI const_11 CL1 C10 C11 C12 180.000 10.0 2 -GWI const_14 C10 C11 C12 C26 180.000 10.0 2 -GWI const_19 C26 C12 C13 C8 180.000 10.0 2 -GWI other_tor_1 N2 C26 C12 C11 90.000 10.0 1 -GWI sp3_sp3_1 C16 C15 O2 C1 180.000 10.0 3 -GWI sp2_sp3_2 O3 C16 C15 O2 120.000 10.0 6 -GWI sp2_sp2_11 C15 C16 N1 C17 180.000 5.0 2 -GWI const_47 C7 C2 C3 C4 180.000 10.0 2 -GWI sp2_sp2_4 C1 C2 C7 O1 0.000 5.0 2 -GWI sp2_sp2_15 C18 C17 N1 C16 180.000 5.0 2 -GWI const_24 N1 C17 C18 C23 0.000 10.0 2 -GWI const_71 N1 C17 C22 C21 180.000 10.0 2 -GWI sp2_sp3_7 C17 C18 C23 H23 150.000 10.0 6 -GWI const_27 C23 C18 C19 C20 180.000 10.0 2 -GWI const_30 C18 C19 C20 S 180.000 10.0 2 -GWI const_35 S C20 C21 C22 180.000 10.0 2 -GWI sp2_sp3_15 C19 C20 S N3 30.000 10.0 6 -GWI const_37 C20 C21 C22 C17 0.000 10.0 2 -GWI sp2_sp2_19 C24 C14 N3 S 180.000 5.0 2 -GWI sp2_sp3_20 C14 N3 S O4 120.000 10.0 6 -GWI sp2_sp3_26 N3 C14 C24 C25 120.000 10.0 6 -GWI const_50 C2 C3 C4 CL 180.000 10.0 2 -GWI sp3_sp3_4 C14 C24 C25 H25 180.000 10.0 3 -GWI const_57 C4 C5 C6 C1 0.000 10.0 2 -GWI const_55 CL C4 C5 C6 180.000 10.0 2 -GWI sp2_sp2_9 O1 C7 C8 C9 0.000 5.0 2 -GWI const_sp2_sp2_3 C7 C8 C9 C10 180.000 5.0 2 -GWI const_66 C12 C13 C8 C7 180.000 10.0 2 +GWI const_0 O2 C1 C2 C7 0.000 0.0 1 +GWI sp2_sp2_1 C2 C1 O2 C15 180.000 5.0 2 +GWI const_1 O2 C1 C6 C5 180.000 0.0 1 +GWI const_2 CL1 C10 C9 C8 180.000 0.0 1 +GWI const_3 CL1 C10 C11 C12 180.000 0.0 1 +GWI const_4 C10 C11 C12 C26 180.000 0.0 1 +GWI const_5 C26 C12 C13 C8 180.000 0.0 1 +GWI sp2_sp3_1 C16 C15 O2 C1 180.000 20.0 3 +GWI sp2_sp3_2 O3 C16 C15 O2 120.000 20.0 6 +GWI sp2_sp2_2 C15 C16 N1 C17 180.000 5.0 2 +GWI const_6 C7 C2 C3 C4 180.000 0.0 1 +GWI sp2_sp2_3 C1 C2 C7 O1 0.000 5.0 2 +GWI sp2_sp2_4 C18 C17 N1 C16 180.000 5.0 2 +GWI const_7 N1 C17 C18 C23 0.000 0.0 1 +GWI const_8 N1 C17 C22 C21 180.000 0.0 1 +GWI sp2_sp3_3 C17 C18 C23 H23 150.000 20.0 6 +GWI const_9 C23 C18 C19 C20 180.000 0.0 1 +GWI const_10 C18 C19 C20 S 180.000 0.0 1 +GWI const_11 S C20 C21 C22 180.000 0.0 1 +GWI sp2_sp3_4 C19 C20 S N3 30.000 20.0 6 +GWI const_12 C20 C21 C22 C17 0.000 0.0 1 +GWI sp2_sp2_5 C24 C14 N3 S 180.000 5.0 2 +GWI sp2_sp3_5 C14 N3 S O4 120.000 20.0 6 +GWI sp2_sp3_6 N3 C14 C24 C25 120.000 20.0 6 +GWI const_13 C2 C3 C4 CL 180.000 0.0 1 +GWI sp3_sp3_1 C14 C24 C25 H25 180.000 10.0 3 +GWI const_14 C4 C5 C6 C1 0.000 0.0 1 +GWI const_15 CL C4 C5 C6 180.000 0.0 1 +GWI sp2_sp2_6 O1 C7 C8 C9 0.000 5.0 2 +GWI const_16 C7 C8 C9 C10 180.000 0.0 1 +GWI const_17 C12 C13 C8 C7 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -309,87 +375,114 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -GWI chir_1 S O4 O5 N3 both +GWI chir_1 S O4 O5 N3 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -GWI plan-1 C1 0.020 -GWI plan-1 C2 0.020 -GWI plan-1 C3 0.020 -GWI plan-1 C4 0.020 -GWI plan-1 C5 0.020 -GWI plan-1 C6 0.020 -GWI plan-1 C7 0.020 -GWI plan-1 CL 0.020 -GWI plan-1 H3 0.020 -GWI plan-1 H5 0.020 -GWI plan-1 H6 0.020 -GWI plan-1 O2 0.020 -GWI plan-2 C10 0.020 -GWI plan-2 C11 0.020 -GWI plan-2 C12 0.020 -GWI plan-2 C13 0.020 -GWI plan-2 C26 0.020 -GWI plan-2 C7 0.020 -GWI plan-2 C8 0.020 -GWI plan-2 C9 0.020 -GWI plan-2 CL1 0.020 -GWI plan-2 H11 0.020 -GWI plan-2 H13 0.020 -GWI plan-2 H9 0.020 -GWI plan-3 C17 0.020 -GWI plan-3 C18 0.020 -GWI plan-3 C19 0.020 -GWI plan-3 C20 0.020 -GWI plan-3 C21 0.020 -GWI plan-3 C22 0.020 -GWI plan-3 C23 0.020 -GWI plan-3 H19 0.020 -GWI plan-3 H21 0.020 -GWI plan-3 H22 0.020 -GWI plan-3 N1 0.020 -GWI plan-3 S 0.020 -GWI plan-4 C2 0.020 -GWI plan-4 C7 0.020 -GWI plan-4 C8 0.020 -GWI plan-4 O1 0.020 -GWI plan-5 C15 0.020 -GWI plan-5 C16 0.020 -GWI plan-5 N1 0.020 -GWI plan-5 O3 0.020 -GWI plan-6 C16 0.020 -GWI plan-6 C17 0.020 -GWI plan-6 HN1 0.020 -GWI plan-6 N1 0.020 -GWI plan-7 C14 0.020 -GWI plan-7 HN3 0.020 -GWI plan-7 N3 0.020 -GWI plan-7 S 0.020 -GWI plan-8 C14 0.020 -GWI plan-8 C24 0.020 -GWI plan-8 N3 0.020 -GWI plan-8 O6 0.020 +GWI plan-1 C1 0.020 +GWI plan-1 C2 0.020 +GWI plan-1 C3 0.020 +GWI plan-1 C4 0.020 +GWI plan-1 C5 0.020 +GWI plan-1 C6 0.020 +GWI plan-1 C7 0.020 +GWI plan-1 CL 0.020 +GWI plan-1 H3 0.020 +GWI plan-1 H5 0.020 +GWI plan-1 H6 0.020 +GWI plan-1 O2 0.020 +GWI plan-2 C10 0.020 +GWI plan-2 C11 0.020 +GWI plan-2 C12 0.020 +GWI plan-2 C13 0.020 +GWI plan-2 C26 0.020 +GWI plan-2 C7 0.020 +GWI plan-2 C8 0.020 +GWI plan-2 C9 0.020 +GWI plan-2 CL1 0.020 +GWI plan-2 H11 0.020 +GWI plan-2 H13 0.020 +GWI plan-2 H9 0.020 +GWI plan-3 C17 0.020 +GWI plan-3 C18 0.020 +GWI plan-3 C19 0.020 +GWI plan-3 C20 0.020 +GWI plan-3 C21 0.020 +GWI plan-3 C22 0.020 +GWI plan-3 C23 0.020 +GWI plan-3 H19 0.020 +GWI plan-3 H21 0.020 +GWI plan-3 H22 0.020 +GWI plan-3 N1 0.020 +GWI plan-3 S 0.020 +GWI plan-4 C2 0.020 +GWI plan-4 C7 0.020 +GWI plan-4 C8 0.020 +GWI plan-4 O1 0.020 +GWI plan-5 C15 0.020 +GWI plan-5 C16 0.020 +GWI plan-5 N1 0.020 +GWI plan-5 O3 0.020 +GWI plan-6 C16 0.020 +GWI plan-6 C17 0.020 +GWI plan-6 HN1 0.020 +GWI plan-6 N1 0.020 +GWI plan-7 C14 0.020 +GWI plan-7 HN3 0.020 +GWI plan-7 N3 0.020 +GWI plan-7 S 0.020 +GWI plan-8 C14 0.020 +GWI plan-8 C24 0.020 +GWI plan-8 N3 0.020 +GWI plan-8 O6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +GWI ring-1 C1 YES +GWI ring-1 C2 YES +GWI ring-1 C3 YES +GWI ring-1 C6 YES +GWI ring-1 C4 YES +GWI ring-1 C5 YES +GWI ring-2 C8 YES +GWI ring-2 C9 YES +GWI ring-2 C10 YES +GWI ring-2 C11 YES +GWI ring-2 C12 YES +GWI ring-2 C13 YES +GWI ring-3 C17 YES +GWI ring-3 C18 YES +GWI ring-3 C19 YES +GWI ring-3 C20 YES +GWI ring-3 C21 YES +GWI ring-3 C22 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -GWI SMILES ACDLabs 10.04 N#Cc1cc(cc(Cl)c1)C(=O)c3cc(Cl)ccc3OCC(=O)Nc2ccc(cc2C)S(=O)(=O)NC(=O)CC -GWI SMILES_CANONICAL CACTVS 3.341 CCC(=O)N[S](=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2C(=O)c3cc(Cl)cc(c3)C#N)c(C)c1 -GWI SMILES CACTVS 3.341 CCC(=O)N[S](=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2C(=O)c3cc(Cl)cc(c3)C#N)c(C)c1 -GWI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCC(=O)NS(=O)(=O)c1ccc(c(c1)C)NC(=O)COc2ccc(cc2C(=O)c3cc(cc(c3)Cl)C#N)Cl -GWI SMILES "OpenEye OEToolkits" 1.5.0 CCC(=O)NS(=O)(=O)c1ccc(c(c1)C)NC(=O)COc2ccc(cc2C(=O)c3cc(cc(c3)Cl)C#N)Cl -GWI InChI InChI 1.03 InChI=1S/C26H21Cl2N3O6S/c1-3-24(32)31-38(35,36)20-5-6-22(15(2)8-20)30-25(33)14-37-23-7-4-18(27)12-21(23)26(34)17-9-16(13-29)10-19(28)11-17/h4-12H,3,14H2,1-2H3,(H,30,33)(H,31,32) -GWI InChIKey InChI 1.03 GAQZNFUDILDDDI-UHFFFAOYSA-N +GWI SMILES ACDLabs 10.04 "N#Cc1cc(cc(Cl)c1)C(=O)c3cc(Cl)ccc3OCC(=O)Nc2ccc(cc2C)S(=O)(=O)NC(=O)CC" +GWI SMILES_CANONICAL CACTVS 3.341 "CCC(=O)N[S](=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2C(=O)c3cc(Cl)cc(c3)C#N)c(C)c1" +GWI SMILES CACTVS 3.341 "CCC(=O)N[S](=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2C(=O)c3cc(Cl)cc(c3)C#N)c(C)c1" +GWI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCC(=O)NS(=O)(=O)c1ccc(c(c1)C)NC(=O)COc2ccc(cc2C(=O)c3cc(cc(c3)Cl)C#N)Cl" +GWI SMILES "OpenEye OEToolkits" 1.5.0 "CCC(=O)NS(=O)(=O)c1ccc(c(c1)C)NC(=O)COc2ccc(cc2C(=O)c3cc(cc(c3)Cl)C#N)Cl" +GWI InChI InChI 1.03 "InChI=1S/C26H21Cl2N3O6S/c1-3-24(32)31-38(35,36)20-5-6-22(15(2)8-20)30-25(33)14-37-23-7-4-18(27)12-21(23)26(34)17-9-16(13-29)10-19(28)11-17/h4-12H,3,14H2,1-2H3,(H,30,33)(H,31,32)" +GWI InChIKey InChI 1.03 GAQZNFUDILDDDI-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -GWI acedrg 243 "dictionary generator" -GWI acedrg_database 11 "data source" -GWI rdkit 2017.03.2 "Chemoinformatics tool" -GWI refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GWI acedrg 326 "dictionary generator" +GWI acedrg_database 12 "data source" +GWI rdkit 2023.03.3 "Chemoinformatics tool" +GWI servalcat 0.4.120 'optimization tool' diff --git a/g/GWJ.cif b/g/GWJ.cif index 3f2dec1fc..cb536b3b9 100644 --- a/g/GWJ.cif +++ b/g/GWJ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,133 +7,191 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -GWJ GWJ 2-{4-chloro-2-[(3-chloro-5-cyanophenyl)carbonyl]phenoxy}-N-(2-methyl-4-sulfamoylphenyl)acetamide NON-POLYMER 51 34 . -# +GWJ GWJ "2-{4-chloro-2-[(3-chloro-5-cyanophenyl)carbonyl]phenoxy}-N-(2-methyl-4-sulfamoylphenyl)acetamide" NON-POLYMER 51 34 . + data_comp_GWJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -GWJ C1 C CR6 0 -2.548 -34.324 22.754 -GWJ C2 C CR6 0 -2.312 -34.506 24.128 -GWJ C3 C CR16 0 -1.849 -35.750 24.573 -GWJ C6 C CR16 0 -2.308 -35.372 21.865 -GWJ C4 C CR6 0 -1.628 -36.767 23.681 -GWJ C5 C CR16 0 -1.856 -36.589 22.325 -GWJ CL CL CL 0 -1.053 -38.307 24.256 -GWJ C7 C C 0 -2.524 -33.443 25.166 -GWJ O1 O O 0 -3.621 -32.910 25.276 -GWJ C8 C CR6 0 -1.414 -33.041 26.077 -GWJ C9 C CR16 0 -0.118 -32.860 25.591 -GWJ C10 C CR6 0 0.895 -32.490 26.445 -GWJ C11 C CR16 0 0.656 -32.289 27.793 -GWJ C12 C CR6 0 -0.633 -32.466 28.297 -GWJ C13 C CR16 0 -1.662 -32.840 27.439 -GWJ CL1 CL CL 0 2.505 -32.269 25.819 -GWJ O2 O O2 0 -2.998 -33.068 22.382 -GWJ C15 C CH2 0 -3.687 -32.827 21.154 -GWJ C16 C C 0 -4.993 -33.582 21.050 -GWJ O3 O O 0 -5.326 -34.031 19.961 -GWJ N1 N NH1 0 -5.714 -33.707 22.178 -GWJ C17 C CR6 0 -6.810 -34.584 22.405 -GWJ C18 C CR6 0 -8.067 -34.037 22.696 -GWJ C23 C CH3 0 -8.276 -32.537 22.780 -GWJ C19 C CR16 0 -9.139 -34.913 22.912 -GWJ C20 C CR6 0 -8.962 -36.291 22.840 -GWJ C21 C CR16 0 -7.712 -36.815 22.546 -GWJ C22 C CR16 0 -6.639 -35.962 22.329 -GWJ N3 N NT2 0 -11.138 -37.528 21.738 -GWJ S S S3 0 -10.338 -37.367 23.117 -GWJ O4 O O 0 -11.219 -36.713 24.039 -GWJ O5 O O 0 -9.825 -38.660 23.458 -GWJ C26 C CSP 0 -0.900 -32.259 29.698 -GWJ N2 N NSP 0 -1.159 -32.055 30.802 -GWJ H3 H H 0 -1.688 -35.891 25.489 -GWJ H6 H H 0 -2.462 -35.259 20.948 -GWJ H5 H H 0 -1.702 -37.292 21.723 -GWJ H9 H H 0 0.063 -32.991 24.677 -GWJ H11 H H 0 1.358 -32.036 28.362 -GWJ H13 H H 0 -2.539 -32.960 27.778 -GWJ H15 H H 0 -3.112 -33.076 20.405 -GWJ H15A H H 0 -3.871 -31.871 21.077 -GWJ HN1 H H 0 -5.487 -33.197 22.852 -GWJ H23 H H 0 -9.192 -32.346 23.039 -GWJ H23A H H 0 -8.097 -32.136 21.914 -GWJ H23B H H 0 -7.670 -32.162 23.439 -GWJ H19 H H 0 -9.984 -34.558 23.109 -GWJ H21 H H 0 -7.585 -37.745 22.494 -GWJ H22 H H 0 -5.800 -36.312 22.134 -GWJ HN3 H H 0 -10.633 -37.435 21.037 -GWJ HN3A H H 0 -11.674 -38.213 21.733 +GWJ C1 C1 C CR6 0 -2.535 -34.430 22.785 +GWJ C2 C2 C CR6 0 -2.082 -34.440 24.112 +GWJ C3 C3 C CR16 0 -1.602 -35.649 24.633 +GWJ C6 C6 C CR16 0 -2.335 -35.578 21.969 +GWJ C4 C4 C CR6 0 -1.433 -36.747 23.832 +GWJ C5 C5 C CR16 0 -1.805 -36.726 22.501 +GWJ CL CL CL CL 0 -0.756 -38.204 24.505 +GWJ C7 C7 C C 0 -2.288 -33.278 25.071 +GWJ O1 O1 O O 0 -3.319 -32.620 24.981 +GWJ C8 C8 C CR6 0 -1.261 -32.871 26.090 +GWJ C9 C9 C CR16 0 0.093 -33.200 26.002 +GWJ C10 C10 C CR6 0 0.979 -32.804 26.973 +GWJ C11 C11 C CR16 0 0.559 -32.091 28.075 +GWJ C12 C12 C CR6 0 -0.786 -31.764 28.198 +GWJ C13 C13 C CR16 0 -1.682 -32.160 27.212 +GWJ CL1 CL1 CL CL 0 2.662 -33.217 26.813 +GWJ O2 O2 O O 0 -3.029 -33.190 22.405 +GWJ C15 C15 C CH2 0 -3.608 -32.936 21.122 +GWJ C16 C16 C C 0 -4.886 -33.715 20.890 +GWJ O3 O3 O O 0 -5.058 -34.175 19.769 +GWJ N1 N1 N NH1 0 -5.771 -33.798 21.908 +GWJ C17 C17 C CR6 0 -6.893 -34.667 22.089 +GWJ C18 C18 C CR6 0 -7.947 -34.278 22.934 +GWJ C23 C23 C CH3 0 -8.004 -32.902 23.575 +GWJ C19 C19 C CR16 0 -9.012 -35.161 23.118 +GWJ C20 C20 C CR6 0 -9.003 -36.411 22.544 +GWJ C21 C21 C CR16 0 -7.941 -36.806 21.747 +GWJ C22 C22 C CR16 0 -6.886 -35.949 21.544 +GWJ N3 N3 N N32 0 -11.511 -37.146 21.754 +GWJ S S S S3 0 -10.370 -37.502 22.819 +GWJ O4 O4 O O 0 -10.902 -37.218 24.111 +GWJ O5 O5 O O 0 -9.938 -38.832 22.538 +GWJ C26 C26 C CSP 0 -1.247 -31.018 29.341 +GWJ N2 N2 N NSP 0 -1.612 -30.425 30.247 +GWJ H3 H3 H H 0 -1.332 -35.693 25.531 +GWJ H6 H6 H H 0 -2.588 -35.568 21.067 +GWJ H5 H5 H H 0 -1.692 -37.488 21.964 +GWJ H9 H9 H H 0 0.409 -33.676 25.258 +GWJ H11 H11 H H 0 1.179 -31.832 28.733 +GWJ H13 H13 H H 0 -2.596 -31.933 27.304 +GWJ H15 H15 H H 0 -2.961 -33.163 20.426 +GWJ H15A H15A H H 0 -3.802 -31.981 21.045 +GWJ HN1 HN1 H H 0 -5.586 -33.268 22.584 +GWJ H23 H23 H H 0 -8.901 -32.722 23.905 +GWJ H23A H23A H H 0 -7.767 -32.226 22.918 +GWJ H23B H23B H H 0 -7.376 -32.863 24.316 +GWJ H19 H19 H H 0 -9.737 -34.896 23.654 +GWJ H21 H21 H H 0 -7.934 -37.656 21.353 +GWJ H22 H22 H H 0 -6.167 -36.222 21.004 +GWJ HN3 HN3 H H 0 -12.232 -37.602 21.861 +GWJ HN3A HN3A H H 0 -11.218 -37.082 20.948 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GWJ C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +GWJ C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]O){1|Cl<1>,1|C<3>,1|H<1>} +GWJ C3 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|O<2>} +GWJ C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|Cl<1>,2|C<3>} +GWJ C4 C[6a](C[6a]C[6a]H)2(Cl){1|H<1>,2|C<3>} +GWJ C5 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +GWJ CL Cl(C[6a]C[6a]2) +GWJ C7 C(C[6a]C[6a]2)2(O) +GWJ O1 O(CC[6a]2) +GWJ C8 C[6a](C[6a]C[6a]H)2(CC[6a]O){1|Cl<1>,1|C<2>,1|C<3>} +GWJ C9 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,2|H<1>} +GWJ C10 C[6a](C[6a]C[6a]H)2(Cl){1|C<2>,2|C<3>} +GWJ C11 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,2|H<1>} +GWJ C12 C[6a](C[6a]C[6a]H)2(CN){1|Cl<1>,2|C<3>} +GWJ C13 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +GWJ CL1 Cl(C[6a]C[6a]2) +GWJ O2 O(C[6a]C[6a]2)(CCHH) +GWJ C15 C(OC[6a])(CNO)(H)2 +GWJ C16 C(NC[6a]H)(CHHO)(O) +GWJ O3 O(CCN) +GWJ N1 N(C[6a]C[6a]2)(CCO)(H) +GWJ C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCH){1|C<3>,2|H<1>} +GWJ C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CH3){1|C<3>,1|H<1>,1|S<4>} +GWJ C23 C(C[6a]C[6a]2)(H)3 +GWJ C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +GWJ C20 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|C<4>,1|H<1>} +GWJ C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +GWJ C22 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|S<4>} +GWJ N3 N(SC[6a]OO)(H)2 +GWJ S S(C[6a]C[6a]2)(NHH)(O)2 +GWJ O4 O(SC[6a]NO) +GWJ O5 O(SC[6a]NO) +GWJ C26 C(C[6a]C[6a]2)(N) +GWJ N2 N(CC[6a]) +GWJ H3 H(C[6a]C[6a]2) +GWJ H6 H(C[6a]C[6a]2) +GWJ H5 H(C[6a]C[6a]2) +GWJ H9 H(C[6a]C[6a]2) +GWJ H11 H(C[6a]C[6a]2) +GWJ H13 H(C[6a]C[6a]2) +GWJ H15 H(CCHO) +GWJ H15A H(CCHO) +GWJ HN1 H(NC[6a]C) +GWJ H23 H(CC[6a]HH) +GWJ H23A H(CC[6a]HH) +GWJ H23B H(CC[6a]HH) +GWJ H19 H(C[6a]C[6a]2) +GWJ H21 H(C[6a]C[6a]2) +GWJ H22 H(C[6a]C[6a]2) +GWJ HN3 H(NHS) +GWJ HN3A H(NHS) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -GWJ C1 C2 SINGLE y 1.398 0.0100 1.398 0.0100 -GWJ C1 C6 DOUBLE y 1.388 0.0100 1.388 0.0100 -GWJ C1 O2 SINGLE n 1.377 0.0110 1.377 0.0110 -GWJ C2 C3 DOUBLE y 1.396 0.0100 1.396 0.0100 -GWJ C2 C7 SINGLE n 1.495 0.0146 1.495 0.0146 -GWJ C3 C4 SINGLE y 1.369 0.0100 1.369 0.0100 -GWJ C6 C5 SINGLE y 1.373 0.0100 1.373 0.0100 -GWJ C4 C5 DOUBLE y 1.384 0.0100 1.384 0.0100 -GWJ C4 CL SINGLE n 1.742 0.0100 1.742 0.0100 -GWJ C7 O1 DOUBLE n 1.224 0.0110 1.224 0.0110 -GWJ C7 C8 SINGLE n 1.489 0.0100 1.489 0.0100 -GWJ C8 C9 DOUBLE y 1.391 0.0100 1.391 0.0100 -GWJ C8 C13 SINGLE y 1.393 0.0115 1.393 0.0115 -GWJ C9 C10 SINGLE y 1.372 0.0110 1.372 0.0110 -GWJ C10 C11 DOUBLE y 1.380 0.0117 1.380 0.0117 -GWJ C10 CL1 SINGLE n 1.741 0.0100 1.741 0.0100 -GWJ C11 C12 SINGLE y 1.391 0.0100 1.391 0.0100 -GWJ C12 C13 DOUBLE y 1.387 0.0100 1.387 0.0100 -GWJ C12 C26 SINGLE n 1.441 0.0104 1.441 0.0104 -GWJ O2 C15 SINGLE n 1.424 0.0100 1.424 0.0100 -GWJ C15 C16 SINGLE n 1.508 0.0100 1.508 0.0100 -GWJ C16 O3 DOUBLE n 1.223 0.0100 1.223 0.0100 -GWJ C16 N1 SINGLE n 1.343 0.0100 1.343 0.0100 -GWJ N1 C17 SINGLE n 1.419 0.0123 1.419 0.0123 -GWJ C17 C18 DOUBLE y 1.395 0.0105 1.395 0.0105 -GWJ C17 C22 SINGLE y 1.387 0.0100 1.387 0.0100 -GWJ C18 C23 SINGLE n 1.513 0.0151 1.513 0.0151 -GWJ C18 C19 SINGLE y 1.394 0.0120 1.394 0.0120 -GWJ C19 C20 DOUBLE y 1.387 0.0100 1.387 0.0100 -GWJ C20 C21 SINGLE y 1.384 0.0100 1.384 0.0100 -GWJ C20 S SINGLE n 1.766 0.0100 1.766 0.0100 -GWJ C21 C22 DOUBLE y 1.378 0.0174 1.378 0.0174 -GWJ N3 S SINGLE n 1.603 0.0110 1.603 0.0110 -GWJ S O4 DOUBLE n 1.433 0.0100 1.433 0.0100 -GWJ S O5 DOUBLE n 1.433 0.0100 1.433 0.0100 -GWJ C26 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -GWJ C3 H3 SINGLE n 1.082 0.0130 0.940 0.0137 -GWJ C6 H6 SINGLE n 1.082 0.0130 0.937 0.0135 -GWJ C5 H5 SINGLE n 1.082 0.0130 0.939 0.0186 -GWJ C9 H9 SINGLE n 1.082 0.0130 0.941 0.0156 -GWJ C11 H11 SINGLE n 1.082 0.0130 0.938 0.0130 -GWJ C13 H13 SINGLE n 1.082 0.0130 0.948 0.0147 -GWJ C15 H15 SINGLE n 1.089 0.0100 0.977 0.0137 -GWJ C15 H15A SINGLE n 1.089 0.0100 0.977 0.0137 -GWJ N1 HN1 SINGLE n 1.016 0.0100 0.874 0.0200 -GWJ C23 H23 SINGLE n 1.089 0.0100 0.971 0.0135 -GWJ C23 H23A SINGLE n 1.089 0.0100 0.971 0.0135 -GWJ C23 H23B SINGLE n 1.089 0.0100 0.971 0.0135 -GWJ C19 H19 SINGLE n 1.082 0.0130 0.937 0.0100 -GWJ C21 H21 SINGLE n 1.082 0.0130 0.941 0.0197 -GWJ C22 H22 SINGLE n 1.082 0.0130 0.930 0.0100 -GWJ N3 HN3 SINGLE n 1.036 0.0160 0.869 0.0200 -GWJ N3 HN3A SINGLE n 1.036 0.0160 0.869 0.0200 +GWJ C1 C2 SINGLE y 1.395 0.0100 1.395 0.0100 +GWJ C1 C6 DOUBLE y 1.394 0.0200 1.394 0.0200 +GWJ C1 O2 SINGLE n 1.378 0.0100 1.378 0.0100 +GWJ C2 C3 DOUBLE y 1.397 0.0100 1.397 0.0100 +GWJ C2 C7 SINGLE n 1.489 0.0173 1.489 0.0173 +GWJ C3 C4 SINGLE y 1.371 0.0100 1.371 0.0100 +GWJ C6 C5 SINGLE y 1.374 0.0100 1.374 0.0100 +GWJ C4 C5 DOUBLE y 1.385 0.0100 1.385 0.0100 +GWJ C4 CL SINGLE n 1.742 0.0100 1.742 0.0100 +GWJ C7 O1 DOUBLE n 1.224 0.0108 1.224 0.0108 +GWJ C7 C8 SINGLE n 1.490 0.0101 1.490 0.0101 +GWJ C8 C9 DOUBLE y 1.391 0.0100 1.391 0.0100 +GWJ C8 C13 SINGLE y 1.389 0.0100 1.389 0.0100 +GWJ C9 C10 SINGLE y 1.373 0.0131 1.373 0.0131 +GWJ C10 C11 DOUBLE y 1.380 0.0100 1.380 0.0100 +GWJ C10 CL1 SINGLE n 1.741 0.0122 1.741 0.0122 +GWJ C11 C12 SINGLE y 1.391 0.0100 1.391 0.0100 +GWJ C12 C13 DOUBLE y 1.389 0.0100 1.389 0.0100 +GWJ C12 C26 SINGLE n 1.441 0.0105 1.441 0.0105 +GWJ O2 C15 SINGLE n 1.424 0.0100 1.424 0.0100 +GWJ C15 C16 SINGLE n 1.509 0.0100 1.509 0.0100 +GWJ C16 O3 DOUBLE n 1.223 0.0100 1.223 0.0100 +GWJ C16 N1 SINGLE n 1.343 0.0100 1.343 0.0100 +GWJ N1 C17 SINGLE n 1.421 0.0100 1.421 0.0100 +GWJ C17 C18 DOUBLE y 1.394 0.0116 1.394 0.0116 +GWJ C17 C22 SINGLE y 1.387 0.0100 1.387 0.0100 +GWJ C18 C23 SINGLE n 1.510 0.0151 1.510 0.0151 +GWJ C18 C19 SINGLE y 1.392 0.0109 1.392 0.0109 +GWJ C19 C20 DOUBLE y 1.376 0.0100 1.376 0.0100 +GWJ C20 C21 SINGLE y 1.387 0.0100 1.387 0.0100 +GWJ C20 S SINGLE n 1.766 0.0100 1.766 0.0100 +GWJ C21 C22 DOUBLE y 1.378 0.0156 1.378 0.0156 +GWJ N3 S SINGLE n 1.602 0.0108 1.602 0.0108 +GWJ S O4 DOUBLE n 1.426 0.0100 1.426 0.0100 +GWJ S O5 DOUBLE n 1.426 0.0100 1.426 0.0100 +GWJ C26 N2 TRIPLE n 1.143 0.0104 1.143 0.0104 +GWJ C3 H3 SINGLE n 1.085 0.0150 0.939 0.0139 +GWJ C6 H6 SINGLE n 1.085 0.0150 0.937 0.0134 +GWJ C5 H5 SINGLE n 1.085 0.0150 0.939 0.0157 +GWJ C9 H9 SINGLE n 1.085 0.0150 0.939 0.0139 +GWJ C11 H11 SINGLE n 1.085 0.0150 0.940 0.0158 +GWJ C13 H13 SINGLE n 1.085 0.0150 0.947 0.0149 +GWJ C15 H15 SINGLE n 1.092 0.0100 0.977 0.0126 +GWJ C15 H15A SINGLE n 1.092 0.0100 0.977 0.0126 +GWJ N1 HN1 SINGLE n 1.013 0.0120 0.879 0.0200 +GWJ C23 H23 SINGLE n 1.092 0.0100 0.972 0.0144 +GWJ C23 H23A SINGLE n 1.092 0.0100 0.972 0.0144 +GWJ C23 H23B SINGLE n 1.092 0.0100 0.972 0.0144 +GWJ C19 H19 SINGLE n 1.085 0.0150 0.940 0.0104 +GWJ C21 H21 SINGLE n 1.085 0.0150 0.937 0.0168 +GWJ C22 H22 SINGLE n 1.085 0.0150 0.941 0.0200 +GWJ N3 HN3 SINGLE n 1.018 0.0520 0.860 0.0200 +GWJ N3 HN3A SINGLE n 1.018 0.0520 0.860 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -142,92 +199,93 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -GWJ C2 C1 C6 120.237 1.50 -GWJ C2 C1 O2 116.644 2.15 -GWJ C6 C1 O2 123.119 1.50 -GWJ C1 C2 C3 118.642 1.50 -GWJ C1 C2 C7 123.219 2.01 -GWJ C3 C2 C7 118.139 2.02 -GWJ C2 C3 C4 120.290 1.50 -GWJ C2 C3 H3 119.883 1.50 -GWJ C4 C3 H3 119.826 1.50 -GWJ C1 C6 C5 120.058 1.50 -GWJ C1 C6 H6 120.132 1.50 -GWJ C5 C6 H6 119.809 1.50 -GWJ C3 C4 C5 121.232 1.50 -GWJ C3 C4 CL 119.478 1.50 -GWJ C5 C4 CL 119.291 1.50 -GWJ C6 C5 C4 119.540 1.50 -GWJ C6 C5 H5 120.152 1.50 -GWJ C4 C5 H5 120.308 1.50 -GWJ C2 C7 O1 119.862 1.50 -GWJ C2 C7 C8 120.363 1.50 -GWJ O1 C7 C8 119.776 1.50 -GWJ C7 C8 C9 120.385 2.12 -GWJ C7 C8 C13 120.472 2.02 -GWJ C9 C8 C13 119.143 1.50 -GWJ C8 C9 C10 120.367 1.50 -GWJ C8 C9 H9 119.681 1.50 -GWJ C10 C9 H9 119.952 1.50 -GWJ C9 C10 C11 121.249 1.50 -GWJ C9 C10 CL1 119.375 1.50 -GWJ C11 C10 CL1 119.375 1.50 -GWJ C10 C11 C12 119.566 1.50 -GWJ C10 C11 H11 119.996 1.50 -GWJ C12 C11 H11 120.437 1.50 -GWJ C11 C12 C13 119.384 1.50 -GWJ C11 C12 C26 120.405 1.50 -GWJ C13 C12 C26 120.211 1.50 -GWJ C8 C13 C12 120.290 1.50 -GWJ C8 C13 H13 119.732 1.50 -GWJ C12 C13 H13 119.977 1.50 -GWJ C1 O2 C15 118.712 1.60 -GWJ O2 C15 C16 110.076 2.15 -GWJ O2 C15 H15 109.578 1.50 -GWJ O2 C15 H15A 109.578 1.50 -GWJ C16 C15 H15 109.457 1.50 -GWJ C16 C15 H15A 109.457 1.50 -GWJ H15 C15 H15A 108.122 1.50 -GWJ C15 C16 O3 119.355 1.55 -GWJ C15 C16 N1 115.820 1.80 -GWJ O3 C16 N1 124.825 1.50 -GWJ C16 N1 C17 127.338 2.00 -GWJ C16 N1 HN1 116.688 1.51 -GWJ C17 N1 HN1 115.974 2.41 -GWJ N1 C17 C18 118.417 1.52 -GWJ N1 C17 C22 121.180 1.70 -GWJ C18 C17 C22 120.403 1.50 -GWJ C17 C18 C23 121.283 1.50 -GWJ C17 C18 C19 118.117 1.50 -GWJ C23 C18 C19 120.599 1.50 -GWJ C18 C23 H23 109.584 1.50 -GWJ C18 C23 H23A 109.584 1.50 -GWJ C18 C23 H23B 109.584 1.50 -GWJ H23 C23 H23A 109.348 1.50 -GWJ H23 C23 H23B 109.348 1.50 -GWJ H23A C23 H23B 109.348 1.50 -GWJ C18 C19 C20 120.686 1.50 -GWJ C18 C19 H19 119.144 1.50 -GWJ C20 C19 H19 120.169 1.50 -GWJ C19 C20 C21 120.525 1.50 -GWJ C19 C20 S 119.648 1.50 -GWJ C21 C20 S 119.827 1.50 -GWJ C20 C21 C22 120.089 1.50 -GWJ C20 C21 H21 120.101 1.50 -GWJ C22 C21 H21 119.810 1.50 -GWJ C17 C22 C21 120.180 1.50 -GWJ C17 C22 H22 119.731 1.50 -GWJ C21 C22 H22 120.089 1.50 -GWJ S N3 HN3 113.070 3.00 -GWJ S N3 HN3A 113.070 3.00 -GWJ HN3 N3 HN3A 115.993 3.00 -GWJ C20 S N3 108.480 1.50 -GWJ C20 S O4 107.472 1.50 -GWJ C20 S O5 107.472 1.50 -GWJ N3 S O4 107.154 1.50 -GWJ N3 S O5 107.154 1.50 -GWJ O4 S O5 118.954 1.50 -GWJ C12 C26 N2 177.968 1.50 +GWJ C2 C1 C6 120.270 1.50 +GWJ C2 C1 O2 116.573 3.00 +GWJ C6 C1 O2 123.156 2.58 +GWJ C1 C2 C3 118.570 1.50 +GWJ C1 C2 C7 122.534 3.00 +GWJ C3 C2 C7 118.896 3.00 +GWJ C2 C3 C4 120.334 1.50 +GWJ C2 C3 H3 119.840 1.50 +GWJ C4 C3 H3 119.826 1.50 +GWJ C1 C6 C5 120.016 1.50 +GWJ C1 C6 H6 120.099 1.50 +GWJ C5 C6 H6 119.885 1.50 +GWJ C3 C4 C5 121.270 1.50 +GWJ C3 C4 CL 119.451 1.50 +GWJ C5 C4 CL 119.279 1.50 +GWJ C6 C5 C4 119.540 1.50 +GWJ C6 C5 H5 120.149 1.50 +GWJ C4 C5 H5 120.312 1.50 +GWJ C2 C7 O1 119.914 1.59 +GWJ C2 C7 C8 120.244 1.50 +GWJ O1 C7 C8 119.842 1.66 +GWJ C7 C8 C9 120.532 3.00 +GWJ C7 C8 C13 120.401 3.00 +GWJ C9 C8 C13 119.067 1.50 +GWJ C8 C9 C10 120.353 1.50 +GWJ C8 C9 H9 119.684 1.50 +GWJ C10 C9 H9 119.963 1.50 +GWJ C9 C10 C11 121.121 1.50 +GWJ C9 C10 CL1 119.440 1.50 +GWJ C11 C10 CL1 119.440 1.50 +GWJ C10 C11 C12 119.318 1.50 +GWJ C10 C11 H11 119.967 1.50 +GWJ C12 C11 H11 120.715 1.50 +GWJ C11 C12 C13 119.395 1.50 +GWJ C11 C12 C26 120.206 1.50 +GWJ C13 C12 C26 120.399 1.50 +GWJ C8 C13 C12 120.747 1.50 +GWJ C8 C13 H13 119.471 1.50 +GWJ C12 C13 H13 119.781 1.50 +GWJ C1 O2 C15 118.077 1.50 +GWJ O2 C15 C16 109.987 3.00 +GWJ O2 C15 H15 109.547 1.50 +GWJ O2 C15 H15A 109.547 1.50 +GWJ C16 C15 H15 109.547 1.50 +GWJ C16 C15 H15A 109.547 1.50 +GWJ H15 C15 H15A 108.228 1.50 +GWJ C15 C16 O3 119.575 2.46 +GWJ C15 C16 N1 115.551 2.53 +GWJ O3 C16 N1 124.874 1.50 +GWJ C16 N1 C17 128.416 1.50 +GWJ C16 N1 HN1 115.898 3.00 +GWJ C17 N1 HN1 115.687 3.00 +GWJ N1 C17 C18 118.463 2.08 +GWJ N1 C17 C22 121.289 2.60 +GWJ C18 C17 C22 120.248 1.50 +GWJ C17 C18 C23 121.384 1.50 +GWJ C17 C18 C19 117.965 1.96 +GWJ C23 C18 C19 120.651 1.50 +GWJ C18 C23 H23 109.579 1.50 +GWJ C18 C23 H23A 109.579 1.50 +GWJ C18 C23 H23B 109.579 1.50 +GWJ H23 C23 H23A 109.334 1.91 +GWJ H23 C23 H23B 109.334 1.91 +GWJ H23A C23 H23B 109.334 1.91 +GWJ C18 C19 C20 120.451 1.50 +GWJ C18 C19 H19 119.377 1.50 +GWJ C20 C19 H19 120.172 1.50 +GWJ C19 C20 C21 121.418 1.50 +GWJ C19 C20 S 118.885 1.50 +GWJ C21 C20 S 119.697 1.50 +GWJ C20 C21 C22 119.887 1.50 +GWJ C20 C21 H21 120.157 1.50 +GWJ C22 C21 H21 119.956 1.50 +GWJ C17 C22 C21 120.032 1.50 +GWJ C17 C22 H22 119.816 1.50 +GWJ C21 C22 H22 120.152 1.50 +GWJ S N3 HN3 113.417 3.00 +GWJ S N3 HN3A 113.417 3.00 +GWJ HN3 N3 HN3A 116.246 3.00 +GWJ C20 S N3 108.409 1.50 +GWJ C20 S O4 107.403 1.50 +GWJ C20 S O5 107.403 1.50 +GWJ N3 S O4 107.150 1.50 +GWJ N3 S O5 107.150 1.50 +GWJ O4 S O5 119.006 1.50 +GWJ C12 C26 N2 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -238,35 +296,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -GWJ const_44 O2 C1 C2 C7 0.000 10.0 2 -GWJ sp2_sp2_1 C2 C1 O2 C15 180.000 5.0 2 -GWJ const_63 O2 C1 C6 C5 180.000 10.0 2 -GWJ const_sp2_sp2_7 CL1 C10 C9 C8 180.000 5.0 2 -GWJ const_11 CL1 C10 C11 C12 180.000 10.0 2 -GWJ const_14 C10 C11 C12 C26 180.000 10.0 2 -GWJ const_19 C26 C12 C13 C8 180.000 10.0 2 -GWJ other_tor_1 N2 C26 C12 C11 90.000 10.0 1 -GWJ sp3_sp3_1 C16 C15 O2 C1 180.000 10.0 3 -GWJ sp2_sp3_2 O3 C16 C15 O2 120.000 10.0 6 -GWJ sp2_sp2_11 C15 C16 N1 C17 180.000 5.0 2 -GWJ const_47 C7 C2 C3 C4 180.000 10.0 2 -GWJ sp2_sp2_4 C1 C2 C7 O1 0.000 5.0 2 -GWJ sp2_sp2_15 C18 C17 N1 C16 180.000 5.0 2 -GWJ const_24 N1 C17 C18 C23 0.000 10.0 2 -GWJ const_71 N1 C17 C22 C21 180.000 10.0 2 -GWJ sp2_sp3_7 C17 C18 C23 H23 150.000 10.0 6 -GWJ const_27 C23 C18 C19 C20 180.000 10.0 2 -GWJ const_30 C18 C19 C20 S 180.000 10.0 2 -GWJ const_35 S C20 C21 C22 180.000 10.0 2 -GWJ sp2_sp3_15 C19 C20 S N3 30.000 10.0 6 -GWJ const_37 C20 C21 C22 C17 0.000 10.0 2 -GWJ sp3_sp3_5 HN3 N3 S O4 -60.000 10.0 3 -GWJ const_50 C2 C3 C4 CL 180.000 10.0 2 -GWJ const_57 C4 C5 C6 C1 0.000 10.0 2 -GWJ const_55 CL C4 C5 C6 180.000 10.0 2 -GWJ sp2_sp2_9 O1 C7 C8 C9 0.000 5.0 2 -GWJ const_sp2_sp2_3 C7 C8 C9 C10 180.000 5.0 2 -GWJ const_66 C12 C13 C8 C7 180.000 10.0 2 +GWJ const_0 O2 C1 C2 C7 0.000 0.0 1 +GWJ sp2_sp2_1 C2 C1 O2 C15 180.000 5.0 2 +GWJ const_1 O2 C1 C6 C5 180.000 0.0 1 +GWJ const_2 CL1 C10 C9 C8 180.000 0.0 1 +GWJ const_3 CL1 C10 C11 C12 180.000 0.0 1 +GWJ const_4 C10 C11 C12 C26 180.000 0.0 1 +GWJ const_5 C26 C12 C13 C8 180.000 0.0 1 +GWJ sp2_sp3_1 C16 C15 O2 C1 180.000 20.0 3 +GWJ sp2_sp3_2 O3 C16 C15 O2 120.000 20.0 6 +GWJ sp2_sp2_2 C15 C16 N1 C17 180.000 5.0 2 +GWJ const_6 C7 C2 C3 C4 180.000 0.0 1 +GWJ sp2_sp2_3 C1 C2 C7 O1 0.000 5.0 2 +GWJ sp2_sp2_4 C18 C17 N1 C16 180.000 5.0 2 +GWJ const_7 N1 C17 C18 C23 0.000 0.0 1 +GWJ const_8 N1 C17 C22 C21 180.000 0.0 1 +GWJ sp2_sp3_3 C17 C18 C23 H23 150.000 20.0 6 +GWJ const_9 C23 C18 C19 C20 180.000 0.0 1 +GWJ const_10 C18 C19 C20 S 180.000 0.0 1 +GWJ const_11 S C20 C21 C22 180.000 0.0 1 +GWJ sp2_sp3_4 C19 C20 S N3 30.000 20.0 6 +GWJ const_12 C20 C21 C22 C17 0.000 0.0 1 +GWJ sp3_sp3_1 HN3 N3 S O4 -60.000 10.0 3 +GWJ const_13 C2 C3 C4 CL 180.000 0.0 1 +GWJ const_14 C4 C5 C6 C1 0.000 0.0 1 +GWJ const_15 CL C4 C5 C6 180.000 0.0 1 +GWJ sp2_sp2_5 O1 C7 C8 C9 0.000 5.0 2 +GWJ const_16 C7 C8 C9 C10 180.000 0.0 1 +GWJ const_17 C12 C13 C8 C7 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -275,79 +333,106 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -GWJ chir_1 S O4 O5 N3 both +GWJ chir_1 S O4 O5 N3 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -GWJ plan-1 C1 0.020 -GWJ plan-1 C2 0.020 -GWJ plan-1 C3 0.020 -GWJ plan-1 C4 0.020 -GWJ plan-1 C5 0.020 -GWJ plan-1 C6 0.020 -GWJ plan-1 C7 0.020 -GWJ plan-1 CL 0.020 -GWJ plan-1 H3 0.020 -GWJ plan-1 H5 0.020 -GWJ plan-1 H6 0.020 -GWJ plan-1 O2 0.020 -GWJ plan-2 C10 0.020 -GWJ plan-2 C11 0.020 -GWJ plan-2 C12 0.020 -GWJ plan-2 C13 0.020 -GWJ plan-2 C26 0.020 -GWJ plan-2 C7 0.020 -GWJ plan-2 C8 0.020 -GWJ plan-2 C9 0.020 -GWJ plan-2 CL1 0.020 -GWJ plan-2 H11 0.020 -GWJ plan-2 H13 0.020 -GWJ plan-2 H9 0.020 -GWJ plan-3 C17 0.020 -GWJ plan-3 C18 0.020 -GWJ plan-3 C19 0.020 -GWJ plan-3 C20 0.020 -GWJ plan-3 C21 0.020 -GWJ plan-3 C22 0.020 -GWJ plan-3 C23 0.020 -GWJ plan-3 H19 0.020 -GWJ plan-3 H21 0.020 -GWJ plan-3 H22 0.020 -GWJ plan-3 N1 0.020 -GWJ plan-3 S 0.020 -GWJ plan-4 C2 0.020 -GWJ plan-4 C7 0.020 -GWJ plan-4 C8 0.020 -GWJ plan-4 O1 0.020 -GWJ plan-5 C15 0.020 -GWJ plan-5 C16 0.020 -GWJ plan-5 N1 0.020 -GWJ plan-5 O3 0.020 -GWJ plan-6 C16 0.020 -GWJ plan-6 C17 0.020 -GWJ plan-6 HN1 0.020 -GWJ plan-6 N1 0.020 +GWJ plan-1 C1 0.020 +GWJ plan-1 C2 0.020 +GWJ plan-1 C3 0.020 +GWJ plan-1 C4 0.020 +GWJ plan-1 C5 0.020 +GWJ plan-1 C6 0.020 +GWJ plan-1 C7 0.020 +GWJ plan-1 CL 0.020 +GWJ plan-1 H3 0.020 +GWJ plan-1 H5 0.020 +GWJ plan-1 H6 0.020 +GWJ plan-1 O2 0.020 +GWJ plan-2 C10 0.020 +GWJ plan-2 C11 0.020 +GWJ plan-2 C12 0.020 +GWJ plan-2 C13 0.020 +GWJ plan-2 C26 0.020 +GWJ plan-2 C7 0.020 +GWJ plan-2 C8 0.020 +GWJ plan-2 C9 0.020 +GWJ plan-2 CL1 0.020 +GWJ plan-2 H11 0.020 +GWJ plan-2 H13 0.020 +GWJ plan-2 H9 0.020 +GWJ plan-3 C17 0.020 +GWJ plan-3 C18 0.020 +GWJ plan-3 C19 0.020 +GWJ plan-3 C20 0.020 +GWJ plan-3 C21 0.020 +GWJ plan-3 C22 0.020 +GWJ plan-3 C23 0.020 +GWJ plan-3 H19 0.020 +GWJ plan-3 H21 0.020 +GWJ plan-3 H22 0.020 +GWJ plan-3 N1 0.020 +GWJ plan-3 S 0.020 +GWJ plan-4 C2 0.020 +GWJ plan-4 C7 0.020 +GWJ plan-4 C8 0.020 +GWJ plan-4 O1 0.020 +GWJ plan-5 C15 0.020 +GWJ plan-5 C16 0.020 +GWJ plan-5 N1 0.020 +GWJ plan-5 O3 0.020 +GWJ plan-6 C16 0.020 +GWJ plan-6 C17 0.020 +GWJ plan-6 HN1 0.020 +GWJ plan-6 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +GWJ ring-1 C1 YES +GWJ ring-1 C2 YES +GWJ ring-1 C3 YES +GWJ ring-1 C6 YES +GWJ ring-1 C4 YES +GWJ ring-1 C5 YES +GWJ ring-2 C8 YES +GWJ ring-2 C9 YES +GWJ ring-2 C10 YES +GWJ ring-2 C11 YES +GWJ ring-2 C12 YES +GWJ ring-2 C13 YES +GWJ ring-3 C17 YES +GWJ ring-3 C18 YES +GWJ ring-3 C19 YES +GWJ ring-3 C20 YES +GWJ ring-3 C21 YES +GWJ ring-3 C22 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -GWJ SMILES ACDLabs 10.04 N#Cc1cc(cc(Cl)c1)C(=O)c3cc(Cl)ccc3OCC(=O)Nc2ccc(cc2C)S(=O)(=O)N -GWJ SMILES_CANONICAL CACTVS 3.341 Cc1cc(ccc1NC(=O)COc2ccc(Cl)cc2C(=O)c3cc(Cl)cc(c3)C#N)[S](N)(=O)=O -GWJ SMILES CACTVS 3.341 Cc1cc(ccc1NC(=O)COc2ccc(Cl)cc2C(=O)c3cc(Cl)cc(c3)C#N)[S](N)(=O)=O -GWJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(ccc1NC(=O)COc2ccc(cc2C(=O)c3cc(cc(c3)Cl)C#N)Cl)S(=O)(=O)N -GWJ SMILES "OpenEye OEToolkits" 1.5.0 Cc1cc(ccc1NC(=O)COc2ccc(cc2C(=O)c3cc(cc(c3)Cl)C#N)Cl)S(=O)(=O)N -GWJ InChI InChI 1.03 InChI=1S/C23H17Cl2N3O5S/c1-13-6-18(34(27,31)32)3-4-20(13)28-22(29)12-33-21-5-2-16(24)10-19(21)23(30)15-7-14(11-26)8-17(25)9-15/h2-10H,12H2,1H3,(H,28,29)(H2,27,31,32) -GWJ InChIKey InChI 1.03 BTOMIMSUTLPSHA-UHFFFAOYSA-N +GWJ SMILES ACDLabs 10.04 "N#Cc1cc(cc(Cl)c1)C(=O)c3cc(Cl)ccc3OCC(=O)Nc2ccc(cc2C)S(=O)(=O)N" +GWJ SMILES_CANONICAL CACTVS 3.341 "Cc1cc(ccc1NC(=O)COc2ccc(Cl)cc2C(=O)c3cc(Cl)cc(c3)C#N)[S](N)(=O)=O" +GWJ SMILES CACTVS 3.341 "Cc1cc(ccc1NC(=O)COc2ccc(Cl)cc2C(=O)c3cc(Cl)cc(c3)C#N)[S](N)(=O)=O" +GWJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(ccc1NC(=O)COc2ccc(cc2C(=O)c3cc(cc(c3)Cl)C#N)Cl)S(=O)(=O)N" +GWJ SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(ccc1NC(=O)COc2ccc(cc2C(=O)c3cc(cc(c3)Cl)C#N)Cl)S(=O)(=O)N" +GWJ InChI InChI 1.03 "InChI=1S/C23H17Cl2N3O5S/c1-13-6-18(34(27,31)32)3-4-20(13)28-22(29)12-33-21-5-2-16(24)10-19(21)23(30)15-7-14(11-26)8-17(25)9-15/h2-10H,12H2,1H3,(H,28,29)(H2,27,31,32)" +GWJ InChIKey InChI 1.03 BTOMIMSUTLPSHA-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -GWJ acedrg 243 "dictionary generator" -GWJ acedrg_database 11 "data source" -GWJ rdkit 2017.03.2 "Chemoinformatics tool" -GWJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GWJ acedrg 326 "dictionary generator" +GWJ acedrg_database 12 "data source" +GWJ rdkit 2023.03.3 "Chemoinformatics tool" +GWJ servalcat 0.4.120 'optimization tool' diff --git a/g/GX6.cif b/g/GX6.cif index 2d3ca199a..cb8bb0c78 100644 --- a/g/GX6.cif +++ b/g/GX6.cif @@ -7,134 +7,191 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -GX6 GX6 N-[3-[(9S)-7-azanyl-2,2-bis(fluoranyl)-9-prop-1-ynyl-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide NON-POLYMER 51 33 . +GX6 GX6 "N-[3-[(9S)-7-azanyl-2,2-bis(fluoranyl)-9-prop-1-ynyl-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide" NON-POLYMER 51 33 . data_comp_GX6 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -GX6 C1 C CR6 0 20.019 38.253 -8.900 -GX6 C2 C CR16 0 21.289 38.580 -8.478 -GX6 C3 C CR16 0 21.440 39.309 -7.309 -GX6 C4 C CR6 0 20.321 39.696 -6.583 -GX6 C5 C C 0 20.726 41.772 -5.265 -GX6 C6 C CR6 0 21.260 42.179 -3.919 -GX6 N1 N NH1 0 20.480 40.444 -5.390 -GX6 N2 N NRD6 0 20.467 41.966 -2.857 -GX6 N3 N NSP 0 22.882 43.557 0.967 -GX6 O1 O O 0 20.543 42.608 -6.145 -GX6 C7 C CR16 0 20.924 42.324 -1.643 -GX6 C8 C CR6 0 22.179 42.906 -1.438 -GX6 C9 C CSP 0 22.591 43.260 -0.104 -GX6 C10 C CR16 0 22.986 43.119 -2.566 -GX6 C11 C CR16 0 22.520 42.751 -3.820 -GX6 C12 C CR16 0 19.043 39.361 -7.019 -GX6 C13 C CR6 0 18.867 38.624 -8.195 -GX6 C14 C CT 0 17.458 38.262 -8.672 -GX6 C15 C CSP 0 17.448 36.905 -9.267 -GX6 O2 O O2 0 15.466 40.157 -7.688 -GX6 F1 F F 0 19.934 37.544 -10.050 -GX6 C16 C CSP 0 17.344 35.818 -9.741 -GX6 C17 C CH3 0 17.200 34.442 -10.214 -GX6 C18 C CT 0 16.860 39.374 -9.583 -GX6 C19 C CH2 0 17.623 39.850 -10.870 -GX6 C20 C CT 0 16.573 39.189 -11.773 -GX6 F2 F F 0 16.992 38.067 -12.380 -GX6 F3 F F 0 16.041 40.008 -12.694 -GX6 C21 C CH2 0 15.686 38.953 -10.543 -GX6 C22 C CH2 0 16.390 40.568 -8.732 -GX6 C23 C CR6 0 15.644 38.936 -7.128 -GX6 N4 N NH2 0 14.832 38.699 -6.103 -GX6 N5 N NRD6 0 16.545 38.010 -7.531 -GX6 H1 H H 0 22.040 38.312 -8.977 -GX6 H2 H H 0 22.299 39.540 -7.007 -GX6 H3 H H 0 20.400 39.995 -4.640 -GX6 H4 H H 0 20.368 42.174 -0.893 -GX6 H5 H H 0 23.839 43.509 -2.472 -GX6 H6 H H 0 23.049 42.887 -4.584 -GX6 H7 H H 0 18.302 39.635 -6.521 -GX6 H8 H H 0 16.988 33.861 -9.465 -GX6 H9 H H 0 18.031 34.151 -10.623 -GX6 H10 H H 0 16.484 34.397 -10.870 -GX6 H11 H H 0 17.665 40.821 -10.965 -GX6 H12 H H 0 18.514 39.472 -10.969 -GX6 H13 H H 0 14.909 39.545 -10.506 -GX6 H14 H H 0 15.390 38.029 -10.442 -GX6 H15 H H 0 17.165 40.996 -8.321 -GX6 H16 H H 0 15.947 41.220 -9.310 -GX6 H17 H H 0 14.876 37.934 -5.679 -GX6 H18 H H 0 14.254 39.307 -5.850 +GX6 C1 C1 C CR6 0 -1.979 -1.969 -1.351 +GX6 C2 C2 C CR16 0 -1.188 -3.037 -1.708 +GX6 C3 C3 C CR16 0 0.177 -2.940 -1.550 +GX6 C4 C4 C CR6 0 0.746 -1.758 -1.093 +GX6 C5 C5 C C 0 3.000 -0.642 -0.889 +GX6 C6 C6 C CR6 0 4.361 -0.918 -0.294 +GX6 N1 N1 N NH1 0 2.162 -1.714 -0.931 +GX6 N2 N2 N N20 0 4.596 -2.160 0.152 +GX6 N3 N3 N NSP 0 9.069 -2.068 1.852 +GX6 O1 O1 O O 0 2.696 0.491 -1.245 +GX6 C7 C7 C CR16 0 5.788 -2.419 0.685 +GX6 C8 C8 C CR6 0 6.794 -1.454 0.800 +GX6 C9 C9 C CSP 0 8.062 -1.796 1.386 +GX6 C10 C10 C CR16 0 6.530 -0.173 0.337 +GX6 C11 C11 C CR16 0 5.301 0.102 -0.214 +GX6 C12 C12 C CR16 0 -0.079 -0.700 -0.712 +GX6 C13 C13 C CR6 0 -1.470 -0.773 -0.843 +GX6 C14 C14 C CT 0 -2.370 0.412 -0.454 +GX6 C15 C15 C CSP 0 -1.575 1.638 -0.703 +GX6 O2 O2 O O 0 -5.171 -0.133 0.118 +GX6 F1 F1 F F 0 -3.307 -2.130 -1.519 +GX6 C16 C16 C CSP 0 -0.931 2.626 -0.898 +GX6 C17 C17 C CH3 0 -0.130 3.825 -1.130 +GX6 C18 C18 C CT 0 -2.928 0.431 1.017 +GX6 C19 C19 C CH2 0 -3.227 1.804 1.735 +GX6 C20 C20 C CT 0 -2.071 1.575 2.707 +GX6 F2 F2 F F 0 -2.406 1.677 4.015 +GX6 F3 F3 F F 0 -0.995 2.369 2.503 +GX6 C21 C21 C CH2 0 -1.918 0.146 2.193 +GX6 C22 C22 C CH2 0 -4.165 -0.498 1.098 +GX6 C23 C23 C CR6 0 -4.775 0.316 -1.064 +GX6 N4 N4 N NH2 0 -5.761 0.542 -1.921 +GX6 N5 N5 N N20 0 -3.497 0.510 -1.408 +GX6 H1 H1 H H 0 -1.577 -3.822 -2.044 +GX6 H2 H2 H H 0 0.729 -3.657 -1.804 +GX6 H3 H3 H H 0 2.559 -2.491 -0.842 +GX6 H4 H4 H H 0 5.958 -3.294 0.997 +GX6 H5 H5 H H 0 7.184 0.504 0.398 +GX6 H6 H6 H H 0 5.109 0.958 -0.530 +GX6 H7 H7 H H 0 0.311 0.077 -0.369 +GX6 H8 H8 H H 0 -0.705 4.586 -1.312 +GX6 H9 H9 H H 0 0.461 3.695 -1.890 +GX6 H10 H10 H H 0 0.411 4.026 -0.349 +GX6 H11 H11 H H 0 -3.107 2.599 1.165 +GX6 H12 H12 H H 0 -4.105 1.848 2.187 +GX6 H13 H13 H H 0 -2.224 -0.536 2.840 +GX6 H14 H14 H H 0 -1.001 -0.056 1.900 +GX6 H15 H15 H H 0 -4.574 -0.460 1.988 +GX6 H16 H16 H H 0 -3.899 -1.423 0.934 +GX6 H17 H17 H H 0 -5.582 0.840 -2.725 +GX6 H18 H18 H H 0 -6.594 0.396 -1.691 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GX6 C1 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(F){1|C<2>,1|C<3>,1|C<4>,1|N<2>,2|H<1>} +GX6 C2 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +GX6 C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +GX6 C4 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|C<4>,1|H<1>} +GX6 C5 C(C[6a]C[6a]N[6a])(NC[6a]H)(O) +GX6 C6 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNO){1|C<3>,2|H<1>} +GX6 N1 N(C[6a]C[6a]2)(CC[6a]O)(H) +GX6 N2 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +GX6 N3 N(CC[6a]) +GX6 O1 O(CC[6a]N) +GX6 C7 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +GX6 C8 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN){1|C<3>,1|H<1>} +GX6 C9 C(C[6a]C[6a]2)(N) +GX6 C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +GX6 C11 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<2>,1|C<3>} +GX6 C12 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|C<4>,1|F<1>,1|H<1>,1|N<2>} +GX6 C13 C[6a](C[6]C[4,6]N[6]C)(C[6a]C[6a]F)(C[6a]C[6a]H){1|H<1>,1|N<3>,2|C<3>,3|C<4>} +GX6 C14 C[6](C[4,6]C[4]2C[6])(C[6a]C[6a]2)(N[6]C[6])(CC){1|C<4>,1|F<1>,1|N<3>,1|O<2>,2|C<3>,7|H<1>} +GX6 C15 C(C[6]C[4,6]C[6a]N[6])(CC) +GX6 O2 O[6](C[6]C[4,6]HH)(C[6]N[6]N){3|C<4>} +GX6 F1 F(C[6a]C[6a]2) +GX6 C16 C(CC[6])(CH3) +GX6 C17 C(CC)(H)3 +GX6 C18 C[4,6](C[6]C[6a]N[6]C)(C[4]C[4]HH)2(C[6]O[6]HH){2|F<1>,3|C<3>} +GX6 C19 C[4](C[4,6]C[4]C[6]2)(C[4]C[4]FF)(H)2{1|C<2>,1|C<3>,1|N<2>,1|O<2>,4|H<1>} +GX6 C20 C[4](C[4]C[4,6]HH)2(F)2{2|C<4>} +GX6 F2 F(C[4]C[4]2F) +GX6 F3 F(C[4]C[4]2F) +GX6 C21 C[4](C[4,6]C[4]C[6]2)(C[4]C[4]FF)(H)2{1|C<2>,1|C<3>,1|N<2>,1|O<2>,4|H<1>} +GX6 C22 C[6](C[4,6]C[4]2C[6])(O[6]C[6])(H)2{1|C<2>,1|C<3>,1|C<4>,1|N<2>,1|N<3>,4|H<1>} +GX6 C23 C[6](N[6]C[6])(O[6]C[6])(NHH){1|C<2>,1|C<3>,1|C<4>,2|H<1>} +GX6 N4 N(C[6]N[6]O[6])(H)2 +GX6 N5 N[6](C[6]C[4,6]C[6a]C)(C[6]O[6]N){2|C<3>,3|C<4>} +GX6 H1 H(C[6a]C[6a]2) +GX6 H2 H(C[6a]C[6a]2) +GX6 H3 H(NC[6a]C) +GX6 H4 H(C[6a]C[6a]N[6a]) +GX6 H5 H(C[6a]C[6a]2) +GX6 H6 H(C[6a]C[6a]2) +GX6 H7 H(C[6a]C[6a]2) +GX6 H8 H(CCHH) +GX6 H9 H(CCHH) +GX6 H10 H(CCHH) +GX6 H11 H(C[4]C[4,6]C[4]H) +GX6 H12 H(C[4]C[4,6]C[4]H) +GX6 H13 H(C[4]C[4,6]C[4]H) +GX6 H14 H(C[4]C[4,6]C[4]H) +GX6 H15 H(C[6]C[4,6]O[6]H) +GX6 H16 H(C[6]C[4,6]O[6]H) +GX6 H17 H(NC[6]H) +GX6 H18 H(NC[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -GX6 C20 F2 SINGLE n 1.342 0.0134 1.342 0.0134 -GX6 C20 F3 SINGLE n 1.342 0.0134 1.342 0.0134 -GX6 C19 C20 SINGLE n 1.537 0.0133 1.537 0.0133 -GX6 C20 C21 SINGLE n 1.537 0.0133 1.537 0.0133 -GX6 C18 C19 SINGLE n 1.568 0.0100 1.568 0.0100 -GX6 C1 F1 SINGLE n 1.351 0.0200 1.351 0.0200 -GX6 C18 C21 SINGLE n 1.568 0.0100 1.568 0.0100 +GX6 C20 F2 SINGLE n 1.353 0.0123 1.353 0.0123 +GX6 C20 F3 SINGLE n 1.353 0.0123 1.353 0.0123 +GX6 C19 C20 SINGLE n 1.530 0.0200 1.530 0.0200 +GX6 C20 C21 SINGLE n 1.530 0.0200 1.530 0.0200 +GX6 C18 C19 SINGLE n 1.567 0.0100 1.567 0.0100 +GX6 C1 F1 SINGLE n 1.353 0.0200 1.353 0.0200 +GX6 C18 C21 SINGLE n 1.567 0.0100 1.567 0.0100 GX6 C16 C17 SINGLE n 1.461 0.0100 1.461 0.0100 -GX6 C18 C22 SINGLE n 1.531 0.0159 1.531 0.0159 -GX6 C14 C18 SINGLE n 1.534 0.0142 1.534 0.0142 -GX6 C15 C16 TRIPLE n 1.189 0.0100 1.189 0.0100 -GX6 C1 C2 DOUBLE y 1.374 0.0100 1.374 0.0100 -GX6 C1 C13 SINGLE y 1.388 0.0100 1.388 0.0100 -GX6 O2 C22 SINGLE n 1.450 0.0125 1.450 0.0125 -GX6 C14 C15 SINGLE n 1.478 0.0100 1.478 0.0100 -GX6 C2 C3 SINGLE y 1.385 0.0100 1.385 0.0100 -GX6 C13 C14 SINGLE n 1.517 0.0100 1.517 0.0100 -GX6 C14 N5 SINGLE n 1.466 0.0158 1.466 0.0158 -GX6 C12 C13 DOUBLE y 1.389 0.0100 1.389 0.0100 -GX6 O2 C23 SINGLE n 1.348 0.0194 1.348 0.0194 -GX6 C3 C4 DOUBLE y 1.388 0.0100 1.388 0.0100 -GX6 C23 N5 DOUBLE n 1.340 0.0200 1.340 0.0200 -GX6 C4 C12 SINGLE y 1.388 0.0100 1.388 0.0100 -GX6 C23 N4 SINGLE n 1.323 0.0200 1.323 0.0200 -GX6 C4 N1 SINGLE n 1.417 0.0100 1.417 0.0100 -GX6 C5 N1 SINGLE n 1.352 0.0123 1.352 0.0123 -GX6 C5 O1 DOUBLE n 1.228 0.0106 1.228 0.0106 -GX6 C5 C6 SINGLE n 1.503 0.0100 1.503 0.0100 -GX6 C6 C11 SINGLE y 1.385 0.0100 1.385 0.0100 -GX6 C6 N2 DOUBLE y 1.338 0.0100 1.338 0.0100 -GX6 C10 C11 DOUBLE y 1.383 0.0120 1.383 0.0120 -GX6 N2 C7 SINGLE y 1.338 0.0130 1.338 0.0130 -GX6 C8 C10 SINGLE y 1.399 0.0124 1.399 0.0124 -GX6 C7 C8 DOUBLE y 1.395 0.0100 1.395 0.0100 -GX6 C8 C9 SINGLE n 1.440 0.0102 1.440 0.0102 -GX6 N3 C9 TRIPLE n 1.149 0.0200 1.149 0.0200 -GX6 C2 H1 SINGLE n 1.082 0.0130 0.941 0.0167 -GX6 C3 H2 SINGLE n 1.082 0.0130 0.939 0.0128 -GX6 N1 H3 SINGLE n 1.016 0.0100 0.876 0.0200 -GX6 C7 H4 SINGLE n 1.082 0.0130 0.945 0.0109 -GX6 C10 H5 SINGLE n 1.082 0.0130 0.943 0.0178 -GX6 C11 H6 SINGLE n 1.082 0.0130 0.939 0.0148 -GX6 C12 H7 SINGLE n 1.082 0.0130 0.934 0.0100 -GX6 C17 H8 SINGLE n 1.089 0.0100 0.971 0.0200 -GX6 C17 H9 SINGLE n 1.089 0.0100 0.971 0.0200 -GX6 C17 H10 SINGLE n 1.089 0.0100 0.971 0.0200 -GX6 C19 H11 SINGLE n 1.089 0.0100 0.977 0.0159 -GX6 C19 H12 SINGLE n 1.089 0.0100 0.977 0.0159 -GX6 C21 H13 SINGLE n 1.089 0.0100 0.977 0.0159 -GX6 C21 H14 SINGLE n 1.089 0.0100 0.977 0.0159 -GX6 C22 H15 SINGLE n 1.089 0.0100 0.978 0.0171 -GX6 C22 H16 SINGLE n 1.089 0.0100 0.978 0.0171 -GX6 N4 H17 SINGLE n 1.016 0.0100 0.875 0.0200 -GX6 N4 H18 SINGLE n 1.016 0.0100 0.875 0.0200 +GX6 C18 C22 SINGLE n 1.528 0.0148 1.528 0.0148 +GX6 C14 C18 SINGLE n 1.532 0.0134 1.532 0.0134 +GX6 C15 C16 TRIPLE n 1.194 0.0100 1.194 0.0100 +GX6 C1 C2 DOUBLE y 1.377 0.0100 1.377 0.0100 +GX6 C1 C13 SINGLE y 1.388 0.0100 1.388 0.0100 +GX6 O2 C22 SINGLE n 1.448 0.0100 1.448 0.0100 +GX6 C14 C15 SINGLE n 1.476 0.0104 1.476 0.0104 +GX6 C2 C3 SINGLE y 1.381 0.0107 1.381 0.0107 +GX6 C13 C14 SINGLE n 1.518 0.0100 1.518 0.0100 +GX6 C14 N5 SINGLE n 1.465 0.0136 1.465 0.0136 +GX6 C12 C13 DOUBLE y 1.390 0.0100 1.390 0.0100 +GX6 O2 C23 SINGLE n 1.316 0.0200 1.316 0.0200 +GX6 C3 C4 DOUBLE y 1.389 0.0105 1.389 0.0105 +GX6 C23 N5 DOUBLE n 1.322 0.0200 1.322 0.0200 +GX6 C4 C12 SINGLE y 1.391 0.0100 1.391 0.0100 +GX6 C23 N4 SINGLE n 1.322 0.0152 1.322 0.0152 +GX6 C4 N1 SINGLE n 1.417 0.0100 1.417 0.0100 +GX6 C5 N1 SINGLE n 1.350 0.0115 1.350 0.0115 +GX6 C5 O1 DOUBLE n 1.224 0.0100 1.224 0.0100 +GX6 C5 C6 SINGLE n 1.503 0.0100 1.503 0.0100 +GX6 C6 C11 SINGLE y 1.385 0.0100 1.385 0.0100 +GX6 C6 N2 DOUBLE y 1.338 0.0100 1.338 0.0100 +GX6 C10 C11 DOUBLE y 1.377 0.0100 1.377 0.0100 +GX6 N2 C7 SINGLE y 1.330 0.0100 1.330 0.0100 +GX6 C8 C10 SINGLE y 1.390 0.0100 1.390 0.0100 +GX6 C7 C8 DOUBLE y 1.399 0.0107 1.399 0.0107 +GX6 C8 C9 SINGLE n 1.438 0.0100 1.438 0.0100 +GX6 N3 C9 TRIPLE n 1.143 0.0104 1.143 0.0104 +GX6 C2 H1 SINGLE n 1.085 0.0150 0.938 0.0142 +GX6 C3 H2 SINGLE n 1.085 0.0150 0.940 0.0138 +GX6 N1 H3 SINGLE n 1.013 0.0120 0.873 0.0200 +GX6 C7 H4 SINGLE n 1.085 0.0150 0.944 0.0108 +GX6 C10 H5 SINGLE n 1.085 0.0150 0.943 0.0163 +GX6 C11 H6 SINGLE n 1.085 0.0150 0.933 0.0200 +GX6 C12 H7 SINGLE n 1.085 0.0150 0.936 0.0100 +GX6 C17 H8 SINGLE n 1.092 0.0100 0.971 0.0200 +GX6 C17 H9 SINGLE n 1.092 0.0100 0.971 0.0200 +GX6 C17 H10 SINGLE n 1.092 0.0100 0.971 0.0200 +GX6 C19 H11 SINGLE n 1.092 0.0100 0.987 0.0150 +GX6 C19 H12 SINGLE n 1.092 0.0100 0.987 0.0150 +GX6 C21 H13 SINGLE n 1.092 0.0100 0.987 0.0150 +GX6 C21 H14 SINGLE n 1.092 0.0100 0.987 0.0150 +GX6 C22 H15 SINGLE n 1.092 0.0100 0.977 0.0200 +GX6 C22 H16 SINGLE n 1.092 0.0100 0.977 0.0200 +GX6 N4 H17 SINGLE n 1.013 0.0120 0.875 0.0200 +GX6 N4 H18 SINGLE n 1.013 0.0120 0.875 0.0200 loop_ _chem_comp_angle.comp_id @@ -143,99 +200,99 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -GX6 F1 C1 C2 117.947 1.50 -GX6 F1 C1 C13 119.285 1.50 -GX6 C2 C1 C13 122.768 1.50 -GX6 C1 C2 C3 118.676 1.50 -GX6 C1 C2 H1 120.520 1.50 -GX6 C3 C2 H1 120.804 1.50 -GX6 C2 C3 C4 120.192 1.50 -GX6 C2 C3 H2 119.874 1.50 -GX6 C4 C3 H2 119.935 1.50 -GX6 C3 C4 C12 120.147 2.01 -GX6 C3 C4 N1 119.774 2.93 -GX6 C12 C4 N1 120.080 3.00 -GX6 N1 C5 O1 125.177 1.50 -GX6 N1 C5 C6 113.799 1.50 -GX6 O1 C5 C6 121.024 1.50 -GX6 C5 C6 C11 119.732 1.50 -GX6 C5 C6 N2 117.075 1.50 -GX6 C11 C6 N2 123.193 1.50 -GX6 C4 N1 C5 128.122 1.50 -GX6 C4 N1 H3 116.320 1.66 -GX6 C5 N1 H3 115.558 1.81 -GX6 C6 N2 C7 117.532 1.50 -GX6 N2 C7 C8 123.009 1.50 -GX6 N2 C7 H4 118.421 1.50 -GX6 C8 C7 H4 118.570 1.50 -GX6 C10 C8 C7 117.629 1.50 -GX6 C10 C8 C9 122.884 1.50 -GX6 C7 C8 C9 119.486 3.00 -GX6 C8 C9 N3 177.968 1.50 -GX6 C11 C10 C8 119.753 1.50 -GX6 C11 C10 H5 120.178 1.50 -GX6 C8 C10 H5 120.069 1.50 -GX6 C6 C11 C10 118.884 1.50 -GX6 C6 C11 H6 120.720 1.50 -GX6 C10 C11 H6 120.395 1.50 -GX6 C13 C12 C4 119.303 1.50 -GX6 C13 C12 H7 120.063 1.50 -GX6 C4 C12 H7 120.634 1.50 -GX6 C1 C13 C14 120.542 1.50 -GX6 C1 C13 C12 118.915 1.66 -GX6 C14 C13 C12 120.542 1.50 -GX6 C18 C14 C15 109.471 3.00 -GX6 C18 C14 C13 109.471 3.00 -GX6 C18 C14 N5 109.471 3.00 -GX6 C15 C14 C13 109.012 1.50 -GX6 C15 C14 N5 109.471 3.00 -GX6 C13 C14 N5 110.460 2.74 -GX6 C16 C15 C14 176.950 1.93 -GX6 C22 O2 C23 119.296 2.75 -GX6 C17 C16 C15 178.169 1.50 -GX6 C16 C17 H8 109.471 1.50 -GX6 C16 C17 H9 109.471 1.50 -GX6 C16 C17 H10 109.471 1.50 -GX6 H8 C17 H9 109.163 2.69 -GX6 H8 C17 H10 109.163 2.69 -GX6 H9 C17 H10 109.163 2.69 -GX6 C19 C18 C21 87.662 1.50 -GX6 C19 C18 C22 118.289 3.00 -GX6 C19 C18 C14 118.289 3.00 -GX6 C21 C18 C22 118.289 3.00 -GX6 C21 C18 C14 118.289 3.00 -GX6 C22 C18 C14 111.876 1.50 -GX6 C20 C19 C18 90.928 1.50 -GX6 C20 C19 H11 114.106 1.75 -GX6 C20 C19 H12 114.106 1.75 -GX6 C18 C19 H11 114.022 1.50 -GX6 C18 C19 H12 114.022 1.50 -GX6 H11 C19 H12 110.431 1.94 -GX6 F2 C20 F3 108.285 1.50 -GX6 F2 C20 C19 113.666 1.84 -GX6 F2 C20 C21 113.666 1.84 -GX6 F3 C20 C19 113.666 1.84 -GX6 F3 C20 C21 113.666 1.84 -GX6 C19 C20 C21 89.552 1.50 -GX6 C20 C21 C18 90.928 1.50 -GX6 C20 C21 H13 114.106 1.75 -GX6 C20 C21 H14 114.106 1.75 -GX6 C18 C21 H13 114.022 1.50 -GX6 C18 C21 H14 114.022 1.50 -GX6 H13 C21 H14 110.431 1.94 -GX6 C18 C22 O2 109.471 3.00 -GX6 C18 C22 H15 108.893 1.50 -GX6 C18 C22 H16 108.893 1.50 -GX6 O2 C22 H15 108.786 1.50 -GX6 O2 C22 H16 108.786 1.50 -GX6 H15 C22 H16 108.478 1.50 -GX6 O2 C23 N5 127.326 2.43 -GX6 O2 C23 N4 112.583 1.72 -GX6 N5 C23 N4 120.092 1.93 -GX6 C23 N4 H17 119.889 1.50 -GX6 C23 N4 H18 119.889 1.50 -GX6 H17 N4 H18 120.221 2.14 -GX6 C14 N5 C23 118.328 2.71 +GX6 F1 C1 C2 117.967 1.50 +GX6 F1 C1 C13 119.082 1.50 +GX6 C2 C1 C13 122.951 1.50 +GX6 C1 C2 C3 118.684 1.50 +GX6 C1 C2 H1 120.422 1.50 +GX6 C3 C2 H1 120.895 1.50 +GX6 C2 C3 C4 120.204 1.50 +GX6 C2 C3 H2 119.905 1.50 +GX6 C4 C3 H2 119.887 1.50 +GX6 C3 C4 C12 119.954 3.00 +GX6 C3 C4 N1 119.864 3.00 +GX6 C12 C4 N1 120.182 3.00 +GX6 N1 C5 O1 125.063 1.50 +GX6 N1 C5 C6 113.958 1.50 +GX6 O1 C5 C6 120.979 1.50 +GX6 C5 C6 C11 119.691 1.50 +GX6 C5 C6 N2 117.154 1.50 +GX6 C11 C6 N2 123.154 1.50 +GX6 C4 N1 C5 127.949 1.50 +GX6 C4 N1 H3 116.376 3.00 +GX6 C5 N1 H3 115.675 3.00 +GX6 C6 N2 C7 116.859 1.50 +GX6 N2 C7 C8 122.636 1.50 +GX6 N2 C7 H4 118.344 1.50 +GX6 C8 C7 H4 119.020 1.50 +GX6 C10 C8 C7 118.749 1.50 +GX6 C10 C8 C9 121.287 1.50 +GX6 C7 C8 C9 119.964 1.50 +GX6 C8 C9 N3 180.000 3.00 +GX6 C11 C10 C8 119.826 1.50 +GX6 C11 C10 H5 119.812 1.50 +GX6 C8 C10 H5 120.362 1.50 +GX6 C6 C11 C10 118.775 1.50 +GX6 C6 C11 H6 120.715 1.50 +GX6 C10 C11 H6 120.510 1.50 +GX6 C13 C12 C4 119.270 1.50 +GX6 C13 C12 H7 120.302 1.50 +GX6 C4 C12 H7 120.428 1.50 +GX6 C1 C13 C14 120.529 1.50 +GX6 C1 C13 C12 118.942 2.58 +GX6 C14 C13 C12 120.529 1.50 +GX6 C18 C14 C15 109.310 2.56 +GX6 C18 C14 C13 112.266 3.00 +GX6 C18 C14 N5 109.471 3.00 +GX6 C15 C14 C13 109.240 3.00 +GX6 C15 C14 N5 109.179 1.54 +GX6 C13 C14 N5 110.843 3.00 +GX6 C16 C15 C14 180.000 3.00 +GX6 C22 O2 C23 119.134 3.00 +GX6 C17 C16 C15 180.000 3.00 +GX6 C16 C17 H8 110.742 3.00 +GX6 C16 C17 H9 110.742 3.00 +GX6 C16 C17 H10 110.742 3.00 +GX6 H8 C17 H9 108.952 3.00 +GX6 H8 C17 H10 108.952 3.00 +GX6 H9 C17 H10 108.952 3.00 +GX6 C19 C18 C21 87.836 1.50 +GX6 C19 C18 C22 117.947 3.00 +GX6 C19 C18 C14 117.947 3.00 +GX6 C21 C18 C22 117.947 3.00 +GX6 C21 C18 C14 117.947 3.00 +GX6 C22 C18 C14 111.367 1.99 +GX6 C20 C19 C18 90.118 1.50 +GX6 C20 C19 H11 113.904 2.11 +GX6 C20 C19 H12 113.904 2.11 +GX6 C18 C19 H11 114.075 1.50 +GX6 C18 C19 H12 114.075 1.50 +GX6 H11 C19 H12 110.469 1.50 +GX6 F2 C20 F3 107.155 2.45 +GX6 F2 C20 C19 114.459 3.00 +GX6 F2 C20 C21 114.459 3.00 +GX6 F3 C20 C19 114.459 3.00 +GX6 F3 C20 C21 114.459 3.00 +GX6 C19 C20 C21 90.000 3.00 +GX6 C20 C21 C18 90.118 1.50 +GX6 C20 C21 H13 113.904 2.11 +GX6 C20 C21 H14 113.904 2.11 +GX6 C18 C21 H13 114.075 1.50 +GX6 C18 C21 H14 114.075 1.50 +GX6 H13 C21 H14 110.469 1.50 +GX6 C18 C22 O2 111.515 1.50 +GX6 C18 C22 H15 110.573 1.50 +GX6 C18 C22 H16 110.573 1.50 +GX6 O2 C22 H15 108.791 1.50 +GX6 O2 C22 H16 108.791 1.50 +GX6 H15 C22 H16 108.413 1.50 +GX6 O2 C23 N5 127.450 3.00 +GX6 O2 C23 N4 112.331 2.83 +GX6 N5 C23 N4 120.220 3.00 +GX6 C23 N4 H17 119.882 2.84 +GX6 C23 N4 H18 119.882 2.84 +GX6 H17 N4 H18 120.237 3.00 +GX6 C14 N5 C23 118.677 3.00 loop_ _chem_comp_tor.comp_id @@ -247,36 +304,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -GX6 const_21 F1 C1 C2 C3 180.000 10.0 2 -GX6 const_42 F1 C1 C13 C14 0.000 10.0 2 -GX6 const_14 N2 C7 C8 C9 180.000 10.0 2 -GX6 other_tor_2 N3 C9 C8 C10 90.000 10.0 1 -GX6 const_10 C11 C10 C8 C9 180.000 10.0 2 -GX6 const_sp2_sp2_5 C8 C10 C11 C6 0.000 5.0 2 -GX6 const_35 C4 C12 C13 C1 0.000 10.0 2 -GX6 sp2_sp3_2 C1 C13 C14 C15 -90.000 10.0 6 -GX6 sp3_sp3_5 C15 C14 C18 C19 60.000 10.0 3 -GX6 sp2_sp3_8 C23 N5 C14 C15 120.000 10.0 6 -GX6 other_tor_1 C14 C15 C16 C17 180.000 10.0 1 -GX6 sp3_sp3_19 C18 C22 O2 C23 60.000 10.0 3 -GX6 sp2_sp2_2 N4 C23 O2 C22 180.000 5.0 2 -GX6 const_23 C1 C2 C3 C4 0.000 10.0 2 -GX6 sp3_sp3_58 C15 C16 C17 H8 180.000 10.0 3 -GX6 sp3_sp3_22 C21 C18 C19 C20 60.000 10.0 3 -GX6 sp3_sp3_49 C19 C18 C21 C20 180.000 10.0 3 -GX6 sp3_sp3_16 C19 C18 C22 O2 60.000 10.0 3 -GX6 sp3_sp3_33 C18 C19 C20 F2 180.000 10.0 3 -GX6 sp3_sp3_43 F2 C20 C21 C18 -60.000 10.0 3 -GX6 const_28 C2 C3 C4 N1 180.000 10.0 2 -GX6 sp2_sp2_5 O2 C23 N4 H17 180.000 5.0 2 -GX6 sp2_sp2_4 N4 C23 N5 C14 180.000 5.0 2 -GX6 const_32 C13 C12 C4 N1 180.000 10.0 2 -GX6 sp2_sp2_9 C3 C4 N1 C5 180.000 5.0 2 -GX6 sp2_sp2_17 N1 C5 C6 C11 180.000 5.0 2 -GX6 sp2_sp2_15 O1 C5 N1 C4 0.000 5.0 2 -GX6 const_sp2_sp2_2 C10 C11 C6 C5 180.000 5.0 2 -GX6 const_44 C5 C6 N2 C7 180.000 10.0 2 -GX6 const_17 C8 C7 N2 C6 0.000 10.0 2 +GX6 const_0 F1 C1 C2 C3 180.000 0.0 1 +GX6 const_1 F1 C1 C13 C14 0.000 0.0 1 +GX6 const_2 N2 C7 C8 C9 180.000 0.0 1 +GX6 const_3 C11 C10 C8 C9 180.000 0.0 1 +GX6 const_4 C8 C10 C11 C6 0.000 0.0 1 +GX6 const_5 C4 C12 C13 C1 0.000 0.0 1 +GX6 sp2_sp3_1 C1 C13 C14 C15 -90.000 20.0 6 +GX6 sp3_sp3_1 C15 C14 C18 C19 60.000 10.0 3 +GX6 sp2_sp3_2 C23 N5 C14 C15 120.000 20.0 6 +GX6 sp2_sp3_3 C18 C22 O2 C23 60.000 20.0 3 +GX6 sp2_sp2_1 N4 C23 O2 C22 180.000 5.0 1 +GX6 const_6 C1 C2 C3 C4 0.000 0.0 1 +GX6 sp3_sp3_2 C21 C18 C19 C20 60.000 10.0 3 +GX6 sp3_sp3_3 C19 C18 C21 C20 180.000 10.0 3 +GX6 sp3_sp3_4 C19 C18 C22 O2 60.000 10.0 3 +GX6 sp3_sp3_5 C18 C19 C20 F2 180.000 10.0 3 +GX6 sp3_sp3_6 F2 C20 C21 C18 -60.000 10.0 3 +GX6 const_7 C2 C3 C4 N1 180.000 0.0 1 +GX6 sp2_sp2_2 O2 C23 N4 H17 180.000 5.0 2 +GX6 sp2_sp2_3 N4 C23 N5 C14 180.000 5.0 1 +GX6 const_8 C13 C12 C4 N1 180.000 0.0 1 +GX6 sp2_sp2_4 C3 C4 N1 C5 180.000 5.0 2 +GX6 sp2_sp2_5 N1 C5 C6 C11 180.000 5.0 2 +GX6 sp2_sp2_6 O1 C5 N1 C4 0.000 5.0 2 +GX6 const_9 C10 C11 C6 C5 180.000 0.0 1 +GX6 const_10 C5 C6 N2 C7 180.000 0.0 1 +GX6 const_11 C8 C7 N2 C6 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -286,54 +340,82 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -GX6 chir_1 C14 N5 C13 C18 positive +GX6 chir_1 C14 N5 C13 C18 positive GX6 chir_2 C18 C22 C14 C19 both -GX6 chir_3 C20 F2 F3 C19 both +GX6 chir_3 C20 F2 F3 C19 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -GX6 plan-1 C1 0.020 +GX6 plan-1 C1 0.020 GX6 plan-1 C12 0.020 GX6 plan-1 C13 0.020 GX6 plan-1 C14 0.020 -GX6 plan-1 C2 0.020 -GX6 plan-1 C3 0.020 -GX6 plan-1 C4 0.020 -GX6 plan-1 F1 0.020 -GX6 plan-1 H1 0.020 -GX6 plan-1 H2 0.020 -GX6 plan-1 H7 0.020 -GX6 plan-1 N1 0.020 +GX6 plan-1 C2 0.020 +GX6 plan-1 C3 0.020 +GX6 plan-1 C4 0.020 +GX6 plan-1 F1 0.020 +GX6 plan-1 H1 0.020 +GX6 plan-1 H2 0.020 +GX6 plan-1 H7 0.020 +GX6 plan-1 N1 0.020 GX6 plan-2 C10 0.020 GX6 plan-2 C11 0.020 -GX6 plan-2 C5 0.020 -GX6 plan-2 C6 0.020 -GX6 plan-2 C7 0.020 -GX6 plan-2 C8 0.020 -GX6 plan-2 C9 0.020 -GX6 plan-2 H4 0.020 -GX6 plan-2 H5 0.020 -GX6 plan-2 H6 0.020 -GX6 plan-2 N2 0.020 -GX6 plan-3 C5 0.020 -GX6 plan-3 C6 0.020 -GX6 plan-3 N1 0.020 -GX6 plan-3 O1 0.020 -GX6 plan-4 C4 0.020 -GX6 plan-4 C5 0.020 -GX6 plan-4 H3 0.020 -GX6 plan-4 N1 0.020 +GX6 plan-2 C5 0.020 +GX6 plan-2 C6 0.020 +GX6 plan-2 C7 0.020 +GX6 plan-2 C8 0.020 +GX6 plan-2 C9 0.020 +GX6 plan-2 H4 0.020 +GX6 plan-2 H5 0.020 +GX6 plan-2 H6 0.020 +GX6 plan-2 N2 0.020 +GX6 plan-3 C5 0.020 +GX6 plan-3 C6 0.020 +GX6 plan-3 N1 0.020 +GX6 plan-3 O1 0.020 +GX6 plan-4 C4 0.020 +GX6 plan-4 C5 0.020 +GX6 plan-4 H3 0.020 +GX6 plan-4 N1 0.020 GX6 plan-5 C23 0.020 -GX6 plan-5 N4 0.020 -GX6 plan-5 N5 0.020 -GX6 plan-5 O2 0.020 +GX6 plan-5 N4 0.020 +GX6 plan-5 N5 0.020 +GX6 plan-5 O2 0.020 GX6 plan-6 C23 0.020 GX6 plan-6 H17 0.020 GX6 plan-6 H18 0.020 -GX6 plan-6 N4 0.020 +GX6 plan-6 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +GX6 ring-1 C1 YES +GX6 ring-1 C2 YES +GX6 ring-1 C3 YES +GX6 ring-1 C4 YES +GX6 ring-1 C12 YES +GX6 ring-1 C13 YES +GX6 ring-2 C6 YES +GX6 ring-2 N2 YES +GX6 ring-2 C7 YES +GX6 ring-2 C8 YES +GX6 ring-2 C10 YES +GX6 ring-2 C11 YES +GX6 ring-3 C14 NO +GX6 ring-3 O2 NO +GX6 ring-3 C18 NO +GX6 ring-3 C22 NO +GX6 ring-3 C23 NO +GX6 ring-3 N5 NO +GX6 ring-4 C18 NO +GX6 ring-4 C19 NO +GX6 ring-4 C20 NO +GX6 ring-4 C21 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -341,19 +423,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -GX6 InChI InChI 1.03 InChI=1S/C23H18F3N5O2/c1-2-7-23(21(11-22(25,26)12-21)13-33-20(28)31-23)16-8-15(4-5-17(16)24)30-19(32)18-6-3-14(9-27)10-29-18/h3-6,8,10H,11-13H2,1H3,(H2,28,31)(H,30,32)/t23-/m1/s1 -GX6 InChIKey InChI 1.03 GBDJTQDCHCBNSY-HSZRJFAPSA-N -GX6 SMILES_CANONICAL CACTVS 3.385 CC#C[C@@]1(N=C(N)OCC12CC(F)(F)C2)c3cc(NC(=O)c4ccc(cn4)C#N)ccc3F -GX6 SMILES CACTVS 3.385 CC#C[C]1(N=C(N)OCC12CC(F)(F)C2)c3cc(NC(=O)c4ccc(cn4)C#N)ccc3F -GX6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC#C[C@]1(C2(CC(C2)(F)F)COC(=N1)N)c3cc(ccc3F)NC(=O)c4ccc(cn4)C#N -GX6 SMILES "OpenEye OEToolkits" 2.0.7 CC#CC1(C2(CC(C2)(F)F)COC(=N1)N)c3cc(ccc3F)NC(=O)c4ccc(cn4)C#N +GX6 InChI InChI 1.03 "InChI=1S/C23H18F3N5O2/c1-2-7-23(21(11-22(25,26)12-21)13-33-20(28)31-23)16-8-15(4-5-17(16)24)30-19(32)18-6-3-14(9-27)10-29-18/h3-6,8,10H,11-13H2,1H3,(H2,28,31)(H,30,32)/t23-/m1/s1" +GX6 InChIKey InChI 1.03 GBDJTQDCHCBNSY-HSZRJFAPSA-N +GX6 SMILES_CANONICAL CACTVS 3.385 "CC#C[C@@]1(N=C(N)OCC12CC(F)(F)C2)c3cc(NC(=O)c4ccc(cn4)C#N)ccc3F" +GX6 SMILES CACTVS 3.385 "CC#C[C]1(N=C(N)OCC12CC(F)(F)C2)c3cc(NC(=O)c4ccc(cn4)C#N)ccc3F" +GX6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC#C[C@]1(C2(CC(C2)(F)F)COC(=N1)N)c3cc(ccc3F)NC(=O)c4ccc(cn4)C#N" +GX6 SMILES "OpenEye OEToolkits" 2.0.7 "CC#CC1(C2(CC(C2)(F)F)COC(=N1)N)c3cc(ccc3F)NC(=O)c4ccc(cn4)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -GX6 acedrg 243 "dictionary generator" -GX6 acedrg_database 11 "data source" -GX6 rdkit 2017.03.2 "Chemoinformatics tool" -GX6 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GX6 acedrg 326 "dictionary generator" +GX6 acedrg_database 12 "data source" +GX6 rdkit 2023.03.3 "Chemoinformatics tool" +GX6 servalcat 0.4.120 'optimization tool' diff --git a/g/GYW.cif b/g/GYW.cif index 044eba378..09369bc7b 100644 --- a/g/GYW.cif +++ b/g/GYW.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,131 +7,187 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -GYW GYW 3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxidanylidene-purin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile NON-POLYMER 49 30 . -# +GYW GYW "3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxidanylidene-purin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile" NON-POLYMER 49 30 . + data_comp_GYW -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -GYW C2 C CR56 0 9.588 25.718 -0.170 -GYW C3 C CR16 0 8.970 26.902 1.840 -GYW C4 C CR16 0 9.229 26.845 -0.936 -GYW C5 C CR6 0 8.616 28.011 1.084 -GYW C6 C CR16 0 8.749 27.973 -0.303 -GYW C7 C CR5 0 9.877 24.531 1.697 -GYW C8 C CR15 0 10.244 23.807 0.590 -GYW C12 C CR6 0 9.932 24.066 3.098 -GYW C15 C CR56 0 10.036 23.194 5.651 -GYW C16 C CR56 0 9.389 24.349 5.316 -GYW C19 C CR5 0 9.177 24.092 7.527 -GYW C23 C CH2 0 11.879 22.223 8.257 -GYW C27 C CH2 0 6.257 27.635 5.664 -GYW O28 O O2 0 7.218 28.657 5.407 -GYW C30 C CH2 0 9.021 27.366 6.373 -GYW O21 O O 0 8.871 24.274 8.710 -GYW N18 N NT 0 9.903 23.029 7.014 -GYW C22 C CH2 0 10.450 21.938 7.824 -GYW O24 O OH1 0 11.990 23.436 8.978 -GYW C13 C CR16 0 10.644 22.476 4.626 -GYW N14 N NRD6 0 10.585 22.916 3.366 -GYW N20 N NT 0 8.840 24.906 6.448 -GYW C25 C CH1 0 8.082 26.179 6.564 -GYW C29 C CH2 0 8.257 28.667 6.383 -GYW C26 C CH2 0 6.889 26.263 5.613 -GYW N17 N NRD6 0 9.327 24.794 4.055 -GYW N1 N NR5 0 9.452 25.767 1.214 -GYW N9 N NRD5 0 10.066 24.538 -0.549 -GYW C10 C CSP 0 8.114 29.194 1.730 -GYW N11 N NSP 0 7.689 30.112 2.276 -GYW H1 H H 0 8.880 26.931 2.774 -GYW H2 H H 0 9.318 26.821 -1.876 -GYW H3 H H 0 8.509 28.726 -0.819 -GYW H4 H H 0 10.579 22.919 0.592 -GYW H5 H H 0 12.446 22.263 7.465 -GYW H6 H H 0 12.194 21.488 8.813 -GYW H7 H H 0 5.856 27.782 6.547 -GYW H8 H H 0 5.544 27.693 4.993 -GYW H9 H H 0 9.496 27.269 5.521 -GYW H10 H H 0 9.686 27.370 7.094 -GYW H11 H H 0 9.894 21.819 8.610 -GYW H12 H H 0 10.431 21.123 7.300 -GYW H13 H H 0 12.705 23.828 8.750 -GYW H14 H H 0 11.105 21.667 4.817 -GYW H15 H H 0 7.723 26.241 7.476 -GYW H16 H H 0 7.867 28.817 7.270 -GYW H17 H H 0 8.870 29.409 6.190 -GYW H18 H H 0 7.180 26.077 4.698 -GYW H19 H H 0 6.226 25.586 5.866 +GYW C2 C1 C CR56 0 9.668 25.730 -0.171 +GYW C3 C2 C CR16 0 8.886 26.929 1.791 +GYW C4 C3 C CR16 0 9.298 26.841 -0.966 +GYW C5 C4 C CR6 0 8.528 28.016 0.997 +GYW C6 C5 C CR16 0 8.736 27.967 -0.384 +GYW C7 C6 C CR5 0 9.916 24.542 1.720 +GYW C8 C7 C CR15 0 10.382 23.834 0.617 +GYW C12 C8 C CR6 0 9.936 24.073 3.119 +GYW C15 C9 C CR56 0 9.986 23.142 5.672 +GYW C16 C10 C CR56 0 9.365 24.336 5.321 +GYW C19 C11 C CR5 0 9.110 24.069 7.525 +GYW C23 C12 C CH2 0 11.732 22.112 8.347 +GYW C27 C13 C CH2 0 6.113 27.565 5.735 +GYW O28 O1 O O2 0 7.046 28.619 5.498 +GYW C30 C14 C CH2 0 8.973 27.393 6.334 +GYW O21 O2 O O 0 8.791 24.252 8.690 +GYW N18 N1 N NH0 0 9.821 22.987 7.035 +GYW C22 C15 C CH2 0 10.315 21.875 7.851 +GYW O24 O3 O OH1 0 11.853 23.322 9.072 +GYW C13 C16 C CR16 0 10.591 22.425 4.640 +GYW N14 N2 N N20 0 10.546 22.901 3.395 +GYW N20 N3 N NH0 0 8.820 24.907 6.459 +GYW C25 C17 C CH1 0 8.075 26.177 6.588 +GYW C29 C18 C CH2 0 8.206 28.700 6.324 +GYW C26 C19 C CH2 0 6.788 26.206 5.749 +GYW N17 N4 N N20 0 9.332 24.802 4.060 +GYW N1 N5 N NH0 0 9.460 25.776 1.211 +GYW N9 N6 N N20 0 10.232 24.533 -0.522 +GYW C10 C20 C CSP 0 7.945 29.186 1.614 +GYW N11 N7 N NSP 0 7.484 30.111 2.104 +GYW H1 H1 H H 0 8.744 26.973 2.718 +GYW H2 H2 H H 0 9.435 26.810 -1.888 +GYW H3 H3 H H 0 8.496 28.697 -0.928 +GYW H4 H4 H H 0 10.745 22.971 0.655 +GYW H5 H5 H H 0 11.997 21.366 8.918 +GYW H6 H6 H H 0 12.337 22.133 7.581 +GYW H7 H7 H H 0 5.431 27.581 5.030 +GYW H8 H8 H H 0 5.663 27.717 6.593 +GYW H9 H9 H H 0 9.661 27.436 7.033 +GYW H10 H10 H H 0 9.428 27.284 5.472 +GYW H11 H11 H H 0 10.298 21.057 7.313 +GYW H12 H12 H H 0 9.722 21.755 8.620 +GYW H13 H13 H H 0 12.657 23.404 9.321 +GYW H14 H14 H H 0 11.032 21.602 4.813 +GYW H15 H15 H H 0 7.791 26.231 7.532 +GYW H16 H16 H H 0 7.939 28.933 7.239 +GYW H17 H17 H H 0 8.787 29.416 5.987 +GYW H18 H18 H H 0 6.996 25.958 4.824 +GYW H19 H19 H H 0 6.157 25.544 6.102 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GYW C2 C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a])(C[6]C[6]H){2|C<3>,3|H<1>} +GYW C3 C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]C)(H){1|H<1>,1|N<2>,3|C<3>} +GYW C4 C[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]H)(H){1|C<2>,3|C<3>} +GYW C5 C[6](C[6]N[5a,6]H)(C[6]C[6]H)(CN){1|H<1>,2|C<3>} +GYW C6 C[6](C[6]C[5a,6]H)(C[6]C[6]C)(H){1|H<1>,1|N<2>,1|N<3>} +GYW C7 C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(C[6a]N[6a]2){1|H<1>,4|C<3>} +GYW C8 C[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6])(H){2|C<3>,2|N<2>} +GYW C12 C[6a](C[5a]N[5a,6]C[5a])(N[6a]C[5a,6a])(N[6a]C[6a]){1|N<2>,1|N<3>,2|H<1>,3|C<3>} +GYW C15 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|O<1>} +GYW C16 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6])(N[6a]C[6a]){1|C<3>,1|N<2>,1|O<1>,2|H<1>,3|C<4>} +GYW C19 C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(O){1|C<3>,1|H<1>,1|N<2>,2|C<4>} +GYW C23 C(CN[5a]HH)(OH)(H)2 +GYW C27 C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|N<3>,3|H<1>} +GYW O28 O[6](C[6]C[6]HH)2{1|C<4>,4|H<1>} +GYW C30 C[6](C[6]N[5a]C[6]H)(C[6]O[6]HH)(H)2{1|C<4>,2|C<3>,2|H<1>} +GYW O21 O(C[5a]N[5a]2) +GYW N18 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|C<4>,1|H<1>,2|N<2>} +GYW C22 C(N[5a]C[5a,6a]C[5a])(CHHO)(H)2 +GYW O24 O(CCHH)(H) +GYW C13 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(H){1|C<4>,1|N<2>,1|N<3>,2|C<3>} +GYW N14 N[6a](C[6a]C[5a]N[6a])(C[6a]C[5a,6a]H){2|C<3>,2|N<3>} +GYW N20 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(C[6]C[6]2H){2|C<3>,3|C<4>,4|H<1>} +GYW C25 C[6](N[5a]C[5a,6a]C[5a])(C[6]C[6]HH)2(H){1|C<3>,1|N<2>,1|N<3>,1|O<1>,1|O<2>,4|H<1>} +GYW C29 C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|N<3>,3|H<1>} +GYW C26 C[6](C[6]N[5a]C[6]H)(C[6]O[6]HH)(H)2{1|C<4>,2|C<3>,2|H<1>} +GYW N17 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[5a]N[6a]){1|C<4>,2|N<3>,3|C<3>} +GYW N1 N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]C[6a])(C[6]C[6]H){1|C<2>,1|C<3>,2|H<1>,2|N<2>} +GYW N9 N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H){1|H<1>,3|C<3>} +GYW C10 C(C[6]C[6]2)(N) +GYW N11 N(CC[6]) +GYW H1 H(C[6]N[5a,6]C[6]) +GYW H2 H(C[6]C[5a,6]C[6]) +GYW H3 H(C[6]C[6]2) +GYW H4 H(C[5a]C[5a]N[5a]) +GYW H5 H(CCHO) +GYW H6 H(CCHO) +GYW H7 H(C[6]C[6]O[6]H) +GYW H8 H(C[6]C[6]O[6]H) +GYW H9 H(C[6]C[6]2H) +GYW H10 H(C[6]C[6]2H) +GYW H11 H(CN[5a]CH) +GYW H12 H(CN[5a]CH) +GYW H13 H(OC) +GYW H14 H(C[6a]C[5a,6a]N[6a]) +GYW H15 H(C[6]N[5a]C[6]2) +GYW H16 H(C[6]C[6]O[6]H) +GYW H17 H(C[6]C[6]O[6]H) +GYW H18 H(C[6]C[6]2H) +GYW H19 H(C[6]C[6]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -GYW C4 C6 DOUBLE y 1.376 0.0115 1.376 0.0115 -GYW C2 C4 SINGLE y 1.406 0.0100 1.406 0.0100 -GYW C5 C6 SINGLE y 1.391 0.0136 1.391 0.0136 -GYW C2 N9 DOUBLE y 1.329 0.0106 1.329 0.0106 -GYW C8 N9 SINGLE y 1.363 0.0127 1.363 0.0127 -GYW C2 N1 SINGLE y 1.388 0.0100 1.388 0.0100 -GYW C7 C8 DOUBLE y 1.371 0.0104 1.371 0.0104 -GYW C5 C10 SINGLE n 1.439 0.0100 1.439 0.0100 -GYW C3 C5 DOUBLE y 1.385 0.0118 1.385 0.0118 -GYW C3 N1 SINGLE y 1.376 0.0100 1.376 0.0100 -GYW C7 N1 SINGLE y 1.389 0.0100 1.389 0.0100 -GYW C10 N11 TRIPLE n 1.149 0.0200 1.149 0.0200 -GYW C7 C12 SINGLE n 1.472 0.0109 1.472 0.0109 -GYW C12 N14 DOUBLE y 1.335 0.0127 1.335 0.0127 -GYW C12 N17 SINGLE y 1.332 0.0175 1.332 0.0175 -GYW C13 N14 SINGLE y 1.329 0.0100 1.329 0.0100 -GYW C16 N17 DOUBLE y 1.337 0.0157 1.337 0.0157 -GYW C15 C13 DOUBLE y 1.387 0.0133 1.387 0.0133 -GYW C15 C16 SINGLE y 1.368 0.0100 1.368 0.0100 -GYW C16 N20 SINGLE y 1.371 0.0105 1.371 0.0105 -GYW C27 O28 SINGLE n 1.423 0.0100 1.423 0.0100 -GYW O28 C29 SINGLE n 1.423 0.0100 1.423 0.0100 -GYW C15 N18 SINGLE y 1.387 0.0128 1.387 0.0128 -GYW C27 C26 SINGLE n 1.508 0.0118 1.508 0.0118 -GYW C25 C26 SINGLE n 1.524 0.0100 1.524 0.0100 -GYW C30 C29 SINGLE n 1.508 0.0118 1.508 0.0118 -GYW C30 C25 SINGLE n 1.524 0.0100 1.524 0.0100 -GYW N20 C25 SINGLE n 1.481 0.0118 1.481 0.0118 -GYW C19 N20 SINGLE y 1.388 0.0100 1.388 0.0100 -GYW C19 N18 SINGLE y 1.386 0.0100 1.386 0.0100 -GYW N18 C22 SINGLE n 1.464 0.0101 1.464 0.0101 -GYW C19 O21 DOUBLE n 1.235 0.0131 1.235 0.0131 -GYW C23 O24 SINGLE n 1.415 0.0100 1.415 0.0100 -GYW C23 C22 SINGLE n 1.519 0.0100 1.519 0.0100 -GYW C3 H1 SINGLE n 1.082 0.0130 0.944 0.0200 -GYW C4 H2 SINGLE n 1.082 0.0130 0.945 0.0200 -GYW C6 H3 SINGLE n 1.082 0.0130 0.943 0.0200 -GYW C8 H4 SINGLE n 1.082 0.0130 0.949 0.0200 -GYW C23 H5 SINGLE n 1.089 0.0100 0.974 0.0132 -GYW C23 H6 SINGLE n 1.089 0.0100 0.974 0.0132 -GYW C27 H7 SINGLE n 1.089 0.0100 0.981 0.0100 -GYW C27 H8 SINGLE n 1.089 0.0100 0.981 0.0100 -GYW C30 H9 SINGLE n 1.089 0.0100 0.981 0.0147 -GYW C30 H10 SINGLE n 1.089 0.0100 0.981 0.0147 -GYW C22 H11 SINGLE n 1.089 0.0100 0.970 0.0119 -GYW C22 H12 SINGLE n 1.089 0.0100 0.970 0.0119 -GYW O24 H13 SINGLE n 0.970 0.0120 0.846 0.0200 -GYW C13 H14 SINGLE n 1.082 0.0130 0.950 0.0200 -GYW C25 H15 SINGLE n 1.089 0.0100 0.983 0.0126 -GYW C29 H16 SINGLE n 1.089 0.0100 0.981 0.0100 -GYW C29 H17 SINGLE n 1.089 0.0100 0.981 0.0100 -GYW C26 H18 SINGLE n 1.089 0.0100 0.981 0.0147 -GYW C26 H19 SINGLE n 1.089 0.0100 0.981 0.0147 +GYW C4 C6 DOUBLE n 1.376 0.0169 1.376 0.0169 +GYW C2 C4 SINGLE n 1.412 0.0100 1.412 0.0100 +GYW C5 C6 SINGLE n 1.390 0.0178 1.390 0.0178 +GYW C2 N9 DOUBLE y 1.372 0.0200 1.372 0.0200 +GYW C8 N9 SINGLE y 1.342 0.0200 1.342 0.0200 +GYW C2 N1 SINGLE y 1.398 0.0127 1.398 0.0127 +GYW C7 C8 DOUBLE y 1.381 0.0200 1.381 0.0200 +GYW C5 C10 SINGLE n 1.445 0.0176 1.445 0.0176 +GYW C3 C5 DOUBLE n 1.388 0.0157 1.388 0.0157 +GYW C3 N1 SINGLE n 1.398 0.0200 1.398 0.0200 +GYW C7 N1 SINGLE y 1.394 0.0193 1.394 0.0193 +GYW C10 N11 TRIPLE n 1.144 0.0100 1.144 0.0100 +GYW C7 C12 SINGLE n 1.455 0.0200 1.455 0.0200 +GYW C12 N14 DOUBLE y 1.341 0.0162 1.341 0.0162 +GYW C12 N17 SINGLE y 1.333 0.0200 1.333 0.0200 +GYW C13 N14 SINGLE y 1.333 0.0100 1.333 0.0100 +GYW C16 N17 DOUBLE y 1.346 0.0139 1.346 0.0139 +GYW C15 C13 DOUBLE y 1.396 0.0140 1.396 0.0140 +GYW C15 C16 SINGLE y 1.395 0.0100 1.395 0.0100 +GYW C16 N20 SINGLE y 1.376 0.0128 1.376 0.0128 +GYW C27 O28 SINGLE n 1.418 0.0112 1.418 0.0112 +GYW O28 C29 SINGLE n 1.418 0.0112 1.418 0.0112 +GYW C15 N18 SINGLE y 1.385 0.0100 1.385 0.0100 +GYW C27 C26 SINGLE n 1.510 0.0111 1.510 0.0111 +GYW C25 C26 SINGLE n 1.518 0.0155 1.518 0.0155 +GYW C30 C29 SINGLE n 1.510 0.0111 1.510 0.0111 +GYW C30 C25 SINGLE n 1.518 0.0155 1.518 0.0155 +GYW N20 C25 SINGLE n 1.470 0.0100 1.470 0.0100 +GYW C19 N20 SINGLE y 1.381 0.0100 1.381 0.0100 +GYW C19 N18 SINGLE y 1.384 0.0113 1.384 0.0113 +GYW N18 C22 SINGLE n 1.464 0.0127 1.464 0.0127 +GYW C19 O21 DOUBLE n 1.221 0.0100 1.221 0.0100 +GYW C23 O24 SINGLE n 1.416 0.0100 1.416 0.0100 +GYW C23 C22 SINGLE n 1.519 0.0100 1.519 0.0100 +GYW C3 H1 SINGLE n 1.085 0.0150 0.942 0.0180 +GYW C4 H2 SINGLE n 1.085 0.0150 0.933 0.0106 +GYW C6 H3 SINGLE n 1.085 0.0150 0.942 0.0200 +GYW C8 H4 SINGLE n 1.085 0.0150 0.937 0.0100 +GYW C23 H5 SINGLE n 1.092 0.0100 0.976 0.0153 +GYW C23 H6 SINGLE n 1.092 0.0100 0.976 0.0153 +GYW C27 H7 SINGLE n 1.092 0.0100 0.981 0.0100 +GYW C27 H8 SINGLE n 1.092 0.0100 0.981 0.0100 +GYW C30 H9 SINGLE n 1.092 0.0100 0.981 0.0142 +GYW C30 H10 SINGLE n 1.092 0.0100 0.981 0.0142 +GYW C22 H11 SINGLE n 1.092 0.0100 0.979 0.0105 +GYW C22 H12 SINGLE n 1.092 0.0100 0.979 0.0105 +GYW O24 H13 SINGLE n 0.972 0.0180 0.846 0.0200 +GYW C13 H14 SINGLE n 1.085 0.0150 0.949 0.0200 +GYW C25 H15 SINGLE n 1.092 0.0100 0.987 0.0132 +GYW C29 H16 SINGLE n 1.092 0.0100 0.981 0.0100 +GYW C29 H17 SINGLE n 1.092 0.0100 0.981 0.0100 +GYW C26 H18 SINGLE n 1.092 0.0100 0.981 0.0142 +GYW C26 H19 SINGLE n 1.092 0.0100 0.981 0.0142 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -140,99 +195,100 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -GYW C4 C2 N9 130.785 1.50 -GYW C4 C2 N1 118.806 1.50 -GYW N9 C2 N1 110.409 1.50 -GYW C5 C3 N1 119.453 2.13 -GYW C5 C3 H1 120.163 1.50 -GYW N1 C3 H1 120.383 1.50 -GYW C6 C4 C2 119.427 1.50 -GYW C6 C4 H2 120.800 1.50 -GYW C2 C4 H2 119.773 1.50 -GYW C6 C5 C10 120.060 1.50 -GYW C6 C5 C3 119.933 1.50 -GYW C10 C5 C3 120.007 1.50 -GYW C4 C6 C5 120.926 1.50 -GYW C4 C6 H3 119.271 1.50 -GYW C5 C6 H3 119.803 1.50 -GYW C8 C7 N1 106.200 1.50 -GYW C8 C7 C12 128.988 3.00 -GYW N1 C7 C12 124.812 2.23 -GYW N9 C8 C7 109.914 1.50 -GYW N9 C8 H4 123.534 1.50 -GYW C7 C8 H4 126.552 3.00 -GYW C7 C12 N14 118.806 1.64 -GYW C7 C12 N17 118.806 1.64 -GYW N14 C12 N17 122.389 1.50 -GYW C13 C15 C16 118.706 3.00 -GYW C13 C15 N18 132.986 1.52 -GYW C16 C15 N18 108.308 1.50 -GYW N17 C16 C15 123.989 1.50 -GYW N17 C16 N20 127.102 1.56 -GYW C15 C16 N20 108.910 1.69 -GYW N20 C19 N18 107.500 1.50 -GYW N20 C19 O21 126.043 1.50 -GYW N18 C19 O21 126.457 1.50 -GYW O24 C23 C22 112.238 1.50 -GYW O24 C23 H5 109.344 1.50 -GYW O24 C23 H6 109.344 1.50 -GYW C22 C23 H5 109.065 1.50 -GYW C22 C23 H6 109.065 1.50 -GYW H5 C23 H6 107.931 1.50 -GYW O28 C27 C26 110.817 1.50 -GYW O28 C27 H7 109.025 1.50 -GYW O28 C27 H8 109.025 1.50 -GYW C26 C27 H7 109.639 1.50 -GYW C26 C27 H8 109.639 1.50 -GYW H7 C27 H8 108.090 1.50 -GYW C27 O28 C29 110.807 1.50 -GYW C29 C30 C25 110.561 1.50 -GYW C29 C30 H9 109.564 1.50 -GYW C29 C30 H10 109.564 1.50 -GYW C25 C30 H9 109.174 1.50 -GYW C25 C30 H10 109.174 1.50 -GYW H9 C30 H10 108.019 1.50 -GYW C15 N18 C19 109.313 1.50 -GYW C15 N18 C22 124.544 1.50 -GYW C19 N18 C22 120.342 1.76 -GYW N18 C22 C23 111.989 1.71 -GYW N18 C22 H11 108.458 1.53 -GYW N18 C22 H12 108.458 1.53 -GYW C23 C22 H11 109.095 1.50 -GYW C23 C22 H12 109.095 1.50 -GYW H11 C22 H12 108.606 1.72 -GYW C23 O24 H13 108.583 2.21 -GYW N14 C13 C15 120.054 1.78 -GYW N14 C13 H14 119.530 1.50 -GYW C15 C13 H14 120.416 1.60 -GYW C12 N14 C13 117.317 1.50 -GYW C16 N20 C25 124.647 3.00 -GYW C16 N20 C19 107.594 1.50 -GYW C25 N20 C19 123.286 3.00 -GYW C26 C25 C30 111.315 1.50 -GYW C26 C25 N20 112.176 1.57 -GYW C26 C25 H15 108.308 1.50 -GYW C30 C25 N20 112.176 1.57 -GYW C30 C25 H15 108.308 1.50 -GYW N20 C25 H15 109.030 1.50 -GYW O28 C29 C30 110.817 1.50 -GYW O28 C29 H16 109.025 1.50 -GYW O28 C29 H17 109.025 1.50 -GYW C30 C29 H16 109.639 1.50 -GYW C30 C29 H17 109.639 1.50 -GYW H16 C29 H17 108.090 1.50 -GYW C27 C26 C25 110.561 1.50 -GYW C27 C26 H18 109.564 1.50 -GYW C27 C26 H19 109.564 1.50 -GYW C25 C26 H18 109.174 1.50 -GYW C25 C26 H19 109.174 1.50 -GYW H18 C26 H19 108.019 1.50 -GYW C12 N17 C16 117.546 2.19 -GYW C2 N1 C3 121.455 1.50 -GYW C2 N1 C7 107.917 1.65 -GYW C3 N1 C7 130.629 2.30 -GYW C2 N9 C8 105.561 1.50 -GYW C5 C10 N11 177.968 1.50 +GYW C4 C2 N9 130.668 3.00 +GYW C4 C2 N1 119.468 3.00 +GYW N9 C2 N1 109.864 1.55 +GYW C5 C3 N1 119.924 3.00 +GYW C5 C3 H1 120.120 2.02 +GYW N1 C3 H1 119.957 3.00 +GYW C6 C4 C2 119.555 1.50 +GYW C6 C4 H2 120.578 1.50 +GYW C2 C4 H2 119.867 1.50 +GYW C6 C5 C10 120.597 2.38 +GYW C6 C5 C3 119.785 3.00 +GYW C10 C5 C3 119.618 3.00 +GYW C4 C6 C5 119.785 1.90 +GYW C4 C6 H3 119.565 1.50 +GYW C5 C6 H3 120.650 1.50 +GYW C8 C7 N1 106.027 1.50 +GYW C8 C7 C12 128.843 3.00 +GYW N1 C7 C12 125.130 3.00 +GYW N9 C8 C7 110.832 1.50 +GYW N9 C8 H4 124.379 1.50 +GYW C7 C8 H4 124.789 1.50 +GYW C7 C12 N14 118.700 3.00 +GYW C7 C12 N17 118.700 3.00 +GYW N14 C12 N17 122.599 1.57 +GYW C13 C15 C16 118.978 3.00 +GYW C13 C15 N18 133.681 3.00 +GYW C16 C15 N18 107.340 1.50 +GYW N17 C16 C15 124.361 1.50 +GYW N17 C16 N20 127.276 2.74 +GYW C15 C16 N20 108.363 1.50 +GYW N20 C19 N18 107.331 1.61 +GYW N20 C19 O21 125.934 1.50 +GYW N18 C19 O21 126.735 1.50 +GYW O24 C23 C22 112.238 1.53 +GYW O24 C23 H5 109.409 1.50 +GYW O24 C23 H6 109.409 1.50 +GYW C22 C23 H5 109.065 1.50 +GYW C22 C23 H6 109.065 1.50 +GYW H5 C23 H6 108.037 1.50 +GYW O28 C27 C26 110.876 1.61 +GYW O28 C27 H7 109.151 1.50 +GYW O28 C27 H8 109.151 1.50 +GYW C26 C27 H7 109.644 1.57 +GYW C26 C27 H8 109.644 1.57 +GYW H7 C27 H8 108.107 1.50 +GYW C27 O28 C29 110.721 3.00 +GYW C29 C30 C25 111.283 2.23 +GYW C29 C30 H9 109.556 3.00 +GYW C29 C30 H10 109.556 3.00 +GYW C25 C30 H9 109.367 1.50 +GYW C25 C30 H10 109.367 1.50 +GYW H9 C30 H10 108.004 1.50 +GYW C15 N18 C19 109.374 1.50 +GYW C15 N18 C22 126.618 2.75 +GYW C19 N18 C22 124.007 2.50 +GYW N18 C22 C23 112.143 1.50 +GYW N18 C22 H11 108.839 1.50 +GYW N18 C22 H12 108.839 1.50 +GYW C23 C22 H11 109.095 1.50 +GYW C23 C22 H12 109.095 1.50 +GYW H11 C22 H12 108.852 3.00 +GYW C23 O24 H13 108.346 3.00 +GYW N14 C13 C15 119.554 1.50 +GYW N14 C13 H14 119.581 1.50 +GYW C15 C13 H14 120.865 1.50 +GYW C12 N14 C13 117.762 2.88 +GYW C16 N20 C25 128.344 3.00 +GYW C16 N20 C19 107.592 2.38 +GYW C25 N20 C19 124.064 1.50 +GYW C26 C25 C30 111.698 1.50 +GYW C26 C25 N20 112.178 1.50 +GYW C26 C25 H15 107.647 1.65 +GYW C30 C25 N20 112.178 1.50 +GYW C30 C25 H15 107.647 1.65 +GYW N20 C25 H15 106.070 3.00 +GYW O28 C29 C30 110.876 1.61 +GYW O28 C29 H16 109.151 1.50 +GYW O28 C29 H17 109.151 1.50 +GYW C30 C29 H16 109.644 1.57 +GYW C30 C29 H17 109.644 1.57 +GYW H16 C29 H17 108.107 1.50 +GYW C27 C26 C25 111.283 2.23 +GYW C27 C26 H18 109.556 3.00 +GYW C27 C26 H19 109.556 3.00 +GYW C25 C26 H18 109.367 1.50 +GYW C25 C26 H19 109.367 1.50 +GYW H18 C26 H19 108.004 1.50 +GYW C12 N17 C16 116.745 1.50 +GYW C2 N1 C3 121.483 1.50 +GYW C2 N1 C7 107.724 2.01 +GYW C3 N1 C7 130.792 3.00 +GYW C2 N9 C8 105.552 1.70 +GYW C5 C10 N11 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -243,38 +299,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -GYW const_29 N9 C2 C4 C6 180.000 10.0 2 -GYW const_59 C4 C2 N1 C3 0.000 10.0 2 -GYW const_48 C4 C2 N9 C8 180.000 10.0 2 -GYW const_26 O21 C19 N18 C22 0.000 10.0 2 -GYW const_21 O21 C19 N20 C16 180.000 10.0 2 -GYW sp3_sp3_46 N18 C22 C23 O24 180.000 10.0 3 -GYW sp3_sp3_43 C22 C23 O24 H13 180.000 10.0 3 -GYW sp3_sp3_1 C26 C27 O28 C29 60.000 10.0 3 -GYW sp3_sp3_34 C25 C26 C27 O28 180.000 10.0 3 -GYW sp3_sp3_4 C30 C29 O28 C27 -60.000 10.0 3 -GYW sp3_sp3_16 C26 C25 C30 C29 -60.000 10.0 3 -GYW sp3_sp3_7 O28 C29 C30 C25 60.000 10.0 3 -GYW sp2_sp3_8 C15 N18 C22 C23 -90.000 10.0 6 -GYW const_sp2_sp2_3 C15 C13 N14 C12 0.000 5.0 2 -GYW const_43 C5 C3 N1 C2 0.000 10.0 2 -GYW const_40 N1 C3 C5 C10 180.000 10.0 2 -GYW sp2_sp3_2 C16 N20 C25 C26 -90.000 10.0 6 -GYW sp3_sp3_25 C30 C25 C26 C27 60.000 10.0 3 -GYW const_31 C2 C4 C6 C5 0.000 10.0 2 -GYW other_tor_1 N11 C10 C5 C6 90.000 10.0 1 -GYW const_37 C10 C5 C6 C4 180.000 10.0 2 -GYW const_55 C8 C7 N1 C2 0.000 10.0 2 -GYW const_51 N1 C7 C8 N9 0.000 10.0 2 -GYW sp2_sp2_1 N14 C12 C7 C8 180.000 5.0 2 -GYW const_49 C7 C8 N9 C2 0.000 10.0 2 -GYW const_sp2_sp2_2 C7 C12 N14 C13 180.000 5.0 2 -GYW const_64 C7 C12 N17 C16 180.000 10.0 2 -GYW const_68 C13 C15 N18 C22 0.000 10.0 2 -GYW const_sp2_sp2_5 N14 C13 C15 C16 0.000 5.0 2 -GYW const_sp2_sp2_9 C13 C15 C16 N17 0.000 5.0 2 -GYW const_18 N17 C16 N20 C25 0.000 10.0 2 -GYW const_13 C15 C16 N17 C12 0.000 10.0 2 +GYW sp2_sp2_1 N9 C2 C4 C6 180.000 5.0 1 +GYW const_0 C4 C2 N1 C3 0.000 0.0 1 +GYW const_1 C4 C2 N9 C8 180.000 0.0 1 +GYW const_2 O21 C19 N18 C22 0.000 0.0 1 +GYW const_3 O21 C19 N20 C16 180.000 0.0 1 +GYW sp3_sp3_1 N18 C22 C23 O24 180.000 10.0 3 +GYW sp3_sp3_2 C22 C23 O24 H13 180.000 10.0 3 +GYW sp3_sp3_3 C26 C27 O28 C29 60.000 10.0 3 +GYW sp3_sp3_4 C25 C26 C27 O28 180.000 10.0 3 +GYW sp3_sp3_5 C30 C29 O28 C27 -60.000 10.0 3 +GYW sp3_sp3_6 C26 C25 C30 C29 -60.000 10.0 3 +GYW sp3_sp3_7 O28 C29 C30 C25 60.000 10.0 3 +GYW sp2_sp3_1 C15 N18 C22 C23 -90.000 20.0 6 +GYW const_4 C15 C13 N14 C12 0.000 0.0 1 +GYW sp2_sp2_2 C5 C3 N1 C2 0.000 5.0 1 +GYW sp2_sp2_3 N1 C3 C5 C10 180.000 5.0 1 +GYW sp2_sp3_2 C16 N20 C25 C26 -90.000 20.0 6 +GYW sp3_sp3_8 C30 C25 C26 C27 60.000 10.0 3 +GYW sp2_sp2_4 C2 C4 C6 C5 0.000 5.0 1 +GYW sp2_sp2_5 C10 C5 C6 C4 180.000 5.0 1 +GYW const_5 C8 C7 N1 C2 0.000 0.0 1 +GYW const_6 N1 C7 C8 N9 0.000 0.0 1 +GYW sp2_sp2_6 N14 C12 C7 C8 180.000 5.0 2 +GYW const_7 C7 C8 N9 C2 0.000 0.0 1 +GYW const_8 C7 C12 N14 C13 180.000 0.0 1 +GYW const_9 C7 C12 N17 C16 180.000 0.0 1 +GYW const_10 C13 C15 N18 C22 0.000 0.0 1 +GYW const_11 N14 C13 C15 C16 0.000 0.0 1 +GYW const_12 C13 C15 C16 N17 0.000 0.0 1 +GYW const_13 N17 C16 N20 C25 0.000 0.0 1 +GYW const_14 C15 C16 N17 C12 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -283,59 +339,112 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -GYW chir_1 C25 N20 C26 C30 both +GYW chir_1 C25 N20 C26 C30 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -GYW plan-1 C10 0.020 -GYW plan-1 C12 0.020 -GYW plan-1 C2 0.020 -GYW plan-1 C3 0.020 -GYW plan-1 C4 0.020 -GYW plan-1 C5 0.020 -GYW plan-1 C6 0.020 -GYW plan-1 C7 0.020 -GYW plan-1 C8 0.020 -GYW plan-1 H1 0.020 -GYW plan-1 H2 0.020 -GYW plan-1 H3 0.020 -GYW plan-1 H4 0.020 -GYW plan-1 N1 0.020 -GYW plan-1 N9 0.020 -GYW plan-2 C12 0.020 -GYW plan-2 C13 0.020 -GYW plan-2 C15 0.020 -GYW plan-2 C16 0.020 -GYW plan-2 C19 0.020 -GYW plan-2 C22 0.020 -GYW plan-2 C25 0.020 -GYW plan-2 C7 0.020 -GYW plan-2 H14 0.020 -GYW plan-2 N14 0.020 -GYW plan-2 N17 0.020 -GYW plan-2 N18 0.020 -GYW plan-2 N20 0.020 -GYW plan-2 O21 0.020 +GYW plan-1 C12 0.020 +GYW plan-1 C2 0.020 +GYW plan-1 C3 0.020 +GYW plan-1 C4 0.020 +GYW plan-1 C7 0.020 +GYW plan-1 C8 0.020 +GYW plan-1 H4 0.020 +GYW plan-1 N1 0.020 +GYW plan-1 N9 0.020 +GYW plan-2 C13 0.020 +GYW plan-2 C15 0.020 +GYW plan-2 C16 0.020 +GYW plan-2 C19 0.020 +GYW plan-2 C22 0.020 +GYW plan-2 C25 0.020 +GYW plan-2 N17 0.020 +GYW plan-2 N18 0.020 +GYW plan-2 N20 0.020 +GYW plan-2 O21 0.020 +GYW plan-3 C12 0.020 +GYW plan-3 C13 0.020 +GYW plan-3 C15 0.020 +GYW plan-3 C16 0.020 +GYW plan-3 C7 0.020 +GYW plan-3 H14 0.020 +GYW plan-3 N14 0.020 +GYW plan-3 N17 0.020 +GYW plan-3 N18 0.020 +GYW plan-3 N20 0.020 +GYW plan-4 C3 0.020 +GYW plan-4 C5 0.020 +GYW plan-4 H1 0.020 +GYW plan-4 N1 0.020 +GYW plan-5 C2 0.020 +GYW plan-5 C4 0.020 +GYW plan-5 C6 0.020 +GYW plan-5 H2 0.020 +GYW plan-6 C10 0.020 +GYW plan-6 C3 0.020 +GYW plan-6 C5 0.020 +GYW plan-6 C6 0.020 +GYW plan-7 C4 0.020 +GYW plan-7 C5 0.020 +GYW plan-7 C6 0.020 +GYW plan-7 H3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +GYW ring-1 C2 NO +GYW ring-1 C3 NO +GYW ring-1 C4 NO +GYW ring-1 C5 NO +GYW ring-1 C6 NO +GYW ring-1 N1 NO +GYW ring-2 C2 YES +GYW ring-2 C7 YES +GYW ring-2 C8 YES +GYW ring-2 N1 YES +GYW ring-2 N9 YES +GYW ring-3 C15 YES +GYW ring-3 C16 YES +GYW ring-3 C19 YES +GYW ring-3 N18 YES +GYW ring-3 N20 YES +GYW ring-4 C27 NO +GYW ring-4 O28 NO +GYW ring-4 C30 NO +GYW ring-4 C25 NO +GYW ring-4 C29 NO +GYW ring-4 C26 NO +GYW ring-5 C12 YES +GYW ring-5 C15 YES +GYW ring-5 C16 YES +GYW ring-5 C13 YES +GYW ring-5 N14 YES +GYW ring-5 N17 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -GYW InChI InChI 1.03 InChI=1S/C20H19N7O3/c21-9-13-1-2-17-22-10-15(26(17)12-13)18-23-11-16-19(24-18)27(14-3-7-30-8-4-14)20(29)25(16)5-6-28/h1-2,10-12,14,28H,3-8H2 -GYW InChIKey InChI 1.03 RJIVCYWQVNETLQ-UHFFFAOYSA-N -GYW SMILES_CANONICAL CACTVS 3.385 OCCN1C(=O)N(C2CCOCC2)c3nc(ncc13)c4cnc5ccc(cn45)C#N -GYW SMILES CACTVS 3.385 OCCN1C(=O)N(C2CCOCC2)c3nc(ncc13)c4cnc5ccc(cn45)C#N -GYW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc2ncc(n2cc1C#N)c3ncc4c(n3)N(C(=O)N4CCO)C5CCOCC5 -GYW SMILES "OpenEye OEToolkits" 2.0.6 c1cc2ncc(n2cc1C#N)c3ncc4c(n3)N(C(=O)N4CCO)C5CCOCC5 +GYW InChI InChI 1.03 "InChI=1S/C20H19N7O3/c21-9-13-1-2-17-22-10-15(26(17)12-13)18-23-11-16-19(24-18)27(14-3-7-30-8-4-14)20(29)25(16)5-6-28/h1-2,10-12,14,28H,3-8H2" +GYW InChIKey InChI 1.03 RJIVCYWQVNETLQ-UHFFFAOYSA-N +GYW SMILES_CANONICAL CACTVS 3.385 "OCCN1C(=O)N(C2CCOCC2)c3nc(ncc13)c4cnc5ccc(cn45)C#N" +GYW SMILES CACTVS 3.385 "OCCN1C(=O)N(C2CCOCC2)c3nc(ncc13)c4cnc5ccc(cn45)C#N" +GYW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2ncc(n2cc1C#N)c3ncc4c(n3)N(C(=O)N4CCO)C5CCOCC5" +GYW SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2ncc(n2cc1C#N)c3ncc4c(n3)N(C(=O)N4CCO)C5CCOCC5" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -GYW acedrg 243 "dictionary generator" -GYW acedrg_database 11 "data source" -GYW rdkit 2017.03.2 "Chemoinformatics tool" -GYW refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GYW acedrg 326 "dictionary generator" +GYW acedrg_database 12 "data source" +GYW rdkit 2023.03.3 "Chemoinformatics tool" +GYW servalcat 0.4.120 'optimization tool' diff --git a/h/H0U.cif b/h/H0U.cif index 11b25d8e9..109c8bbac 100644 --- a/h/H0U.cif +++ b/h/H0U.cif @@ -7,113 +7,160 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -H0U H0U ~{N}-[5-(5-cyanothiophen-2-yl)-2-methyl-phenyl]-4-methyl-benzenesulfonamide NON-POLYMER 41 25 . +H0U H0U "~{N}-[5-(5-cyanothiophen-2-yl)-2-methyl-phenyl]-4-methyl-benzenesulfonamide" NON-POLYMER 41 25 . data_comp_H0U loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -H0U C01 C CR5 0 15.268 64.932 37.018 -H0U C07 C CR6 0 16.408 68.344 42.000 -H0U C09 C CR16 0 14.129 67.663 42.217 -H0U C10 C CR16 0 14.260 66.851 41.101 -H0U C12 C CR6 0 18.752 66.810 43.272 -H0U C14 C CR16 0 19.227 64.630 42.401 -H0U C15 C CR6 0 18.526 64.030 43.437 -H0U C17 C CR16 0 18.044 66.233 44.316 -H0U C19 C CSP 0 14.763 64.665 35.713 -H0U C02 C CR15 0 16.290 64.301 37.720 -H0U C03 C CR15 0 16.486 64.876 39.007 -H0U C04 C CR5 0 15.611 65.917 39.237 -H0U C05 C CR6 0 15.470 66.776 40.414 -H0U C06 C CR16 0 16.550 67.534 40.871 -H0U C08 C CR6 0 15.197 68.430 42.694 -H0U C11 C CH3 0 15.026 69.300 43.905 -H0U C13 C CR16 0 19.345 66.007 42.308 -H0U C16 C CR16 0 17.939 64.853 44.388 -H0U C18 C CH3 0 18.404 62.530 43.527 -H0U N01 N NH1 0 17.536 69.121 42.454 -H0U N02 N NSP 0 14.351 64.431 34.666 -H0U O01 O O 0 19.972 68.889 42.302 -H0U O02 O O 0 18.881 69.086 44.504 -H0U S01 S S2 0 14.610 66.162 37.927 -H0U S02 S S3 0 18.887 68.562 43.173 -H0U H1 H H 0 13.300 67.698 42.666 -H0U H2 H H 0 13.524 66.346 40.803 -H0U H3 H H 0 19.633 64.088 41.745 -H0U H4 H H 0 17.639 66.773 44.970 -H0U H7 H H 0 16.790 63.577 37.378 -H0U H8 H H 0 17.134 64.577 39.621 -H0U H9 H H 0 17.371 67.492 40.422 -H0U H10 H H 0 15.750 69.134 44.530 -H0U H11 H H 0 14.179 69.102 44.337 -H0U H12 H H 0 15.040 70.234 43.639 -H0U H13 H H 0 19.825 66.392 41.598 -H0U H14 H H 0 17.458 64.465 45.100 -H0U H15 H H 0 18.245 62.271 44.449 -H0U H16 H H 0 19.226 62.118 43.214 -H0U H17 H H 0 17.663 62.230 42.976 -H0U H18 H H 0 17.492 69.975 42.334 +H0U C01 C1 C CR5 0 4.742 3.261 3.724 +H0U C07 C2 C CR6 0 0.864 0.891 -0.657 +H0U C09 C3 C CR16 0 2.641 1.983 -1.811 +H0U C10 C4 C CR16 0 3.224 2.329 -0.608 +H0U C12 C5 C CR6 0 -2.408 -1.624 -0.079 +H0U C14 C6 C CR16 0 -4.656 -2.437 -0.009 +H0U C15 C7 C CR6 0 -4.444 -3.213 -1.137 +H0U C17 C8 C CR16 0 -2.168 -2.405 -1.199 +H0U C19 C9 C CSP 0 5.758 3.928 4.468 +H0U C02 C10 C CR15 0 3.688 2.512 4.204 +H0U C03 C11 C CR15 0 2.865 1.990 3.191 +H0U C04 C12 C CR5 0 3.264 2.327 1.899 +H0U C05 C13 C CR6 0 2.650 1.958 0.603 +H0U C06 C14 C CR16 0 1.463 1.229 0.558 +H0U C08 C15 C CR6 0 1.456 1.253 -1.873 +H0U C11 C16 C CH3 0 0.866 0.906 -3.220 +H0U C13 C17 C CR16 0 -3.656 -1.649 0.527 +H0U C16 C18 C CR16 0 -3.186 -3.182 -1.718 +H0U C18 C19 C CH3 0 -5.547 -4.073 -1.712 +H0U N01 N1 N NH1 0 -0.365 0.125 -0.637 +H0U N02 N2 N NSP 0 6.573 4.464 5.066 +H0U O01 O1 O O 0 -1.693 0.410 1.383 +H0U O02 O2 O O 0 -0.163 -1.517 1.195 +H0U S01 S1 S S2 0 4.687 3.299 2.006 +H0U S02 S2 S S3 0 -1.117 -0.637 0.596 +H0U H1 H1 H H 0 3.060 2.247 -2.615 +H0U H2 H2 H H 0 4.034 2.823 -0.616 +H0U H3 H3 H H 0 -5.506 -2.444 0.402 +H0U H4 H4 H H 0 -1.326 -2.393 -1.610 +H0U H7 H7 H H 0 3.532 2.362 5.119 +H0U H8 H8 H H 0 2.108 1.459 3.376 +H0U H9 H9 H H 0 1.054 0.978 1.359 +H0U H10 H10 H H 0 0.599 -0.028 -3.229 +H0U H11 H11 H H 0 1.522 1.055 -3.923 +H0U H12 H12 H H 0 0.087 1.463 -3.386 +H0U H13 H13 H H 0 -3.823 -1.130 1.289 +H0U H14 H14 H H 0 -3.020 -3.705 -2.487 +H0U H15 H15 H H 0 -5.443 -4.141 -2.676 +H0U H16 H16 H H 0 -6.413 -3.677 -1.511 +H0U H17 H17 H H 0 -5.502 -4.962 -1.321 +H0U H18 H18 H H 0 -0.824 0.089 -1.351 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +H0U C01 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN){1|C<3>,1|H<1>} +H0U C07 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHS){1|H<1>,2|C<3>} +H0U C09 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|N<3>,2|C<3>} +H0U C10 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|S<2>,2|C<3>} +H0U C12 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +H0U C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +H0U C15 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,2|H<1>} +H0U C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +H0U C19 C(C[5a]C[5a]S[5a])(N) +H0U C02 C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>} +H0U C03 C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<2>,2|C<3>} +H0U C04 C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<2>,2|C<3>,3|H<1>} +H0U C05 C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|N<3>,2|H<1>,3|C<3>} +H0U C06 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]N)(H){1|C<4>,1|H<1>,1|S<2>,2|C<3>} +H0U C08 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CH3){1|C<3>,2|H<1>} +H0U C11 C(C[6a]C[6a]2)(H)3 +H0U C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +H0U C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +H0U C18 C(C[6a]C[6a]2)(H)3 +H0U N01 N(C[6a]C[6a]2)(SC[6a]OO)(H) +H0U N02 N(CC[5a]) +H0U O01 O(SC[6a]NO) +H0U O02 O(SC[6a]NO) +H0U S01 S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>} +H0U S02 S(C[6a]C[6a]2)(NC[6a]H)(O)2 +H0U H1 H(C[6a]C[6a]2) +H0U H2 H(C[6a]C[6a]2) +H0U H3 H(C[6a]C[6a]2) +H0U H4 H(C[6a]C[6a]2) +H0U H7 H(C[5a]C[5a]2) +H0U H8 H(C[5a]C[5a]2) +H0U H9 H(C[6a]C[6a]2) +H0U H10 H(CC[6a]HH) +H0U H11 H(CC[6a]HH) +H0U H12 H(CC[6a]HH) +H0U H13 H(C[6a]C[6a]2) +H0U H14 H(C[6a]C[6a]2) +H0U H15 H(CC[6a]HH) +H0U H16 H(CC[6a]HH) +H0U H17 H(CC[6a]HH) +H0U H18 H(NC[6a]S) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -H0U C19 N02 TRIPLE n 1.149 0.0200 1.149 0.0200 -H0U C01 C19 SINGLE n 1.425 0.0143 1.425 0.0143 -H0U C01 C02 DOUBLE y 1.385 0.0125 1.385 0.0125 -H0U C01 S01 SINGLE y 1.695 0.0200 1.695 0.0200 -H0U C02 C03 SINGLE y 1.401 0.0152 1.401 0.0152 -H0U C04 S01 SINGLE y 1.695 0.0200 1.695 0.0200 -H0U C03 C04 DOUBLE y 1.363 0.0200 1.363 0.0200 -H0U C04 C05 SINGLE n 1.464 0.0100 1.464 0.0100 -H0U C10 C05 SINGLE y 1.392 0.0100 1.392 0.0100 -H0U C05 C06 DOUBLE y 1.394 0.0100 1.394 0.0100 +H0U C19 N02 TRIPLE n 1.145 0.0100 1.145 0.0100 +H0U C01 C19 SINGLE n 1.425 0.0100 1.425 0.0100 +H0U C01 C02 DOUBLE y 1.374 0.0200 1.374 0.0200 +H0U C01 S01 SINGLE y 1.723 0.0100 1.723 0.0100 +H0U C02 C03 SINGLE y 1.401 0.0100 1.401 0.0100 +H0U C04 S01 SINGLE y 1.727 0.0100 1.727 0.0100 +H0U C03 C04 DOUBLE y 1.373 0.0200 1.373 0.0200 +H0U C04 C05 SINGLE n 1.469 0.0100 1.469 0.0100 +H0U C10 C05 SINGLE y 1.389 0.0100 1.389 0.0100 +H0U C05 C06 DOUBLE y 1.391 0.0100 1.391 0.0100 H0U C09 C10 DOUBLE y 1.383 0.0100 1.383 0.0100 -H0U C07 C06 SINGLE y 1.393 0.0100 1.393 0.0100 -H0U C09 C08 SINGLE y 1.393 0.0100 1.393 0.0100 +H0U C07 C06 SINGLE y 1.389 0.0115 1.389 0.0115 +H0U C09 C08 SINGLE y 1.392 0.0100 1.392 0.0100 H0U C07 C08 DOUBLE y 1.392 0.0100 1.392 0.0100 -H0U C07 N01 SINGLE n 1.442 0.0100 1.442 0.0100 -H0U C08 C11 SINGLE n 1.499 0.0139 1.499 0.0139 +H0U C07 N01 SINGLE n 1.439 0.0100 1.439 0.0100 +H0U C08 C11 SINGLE n 1.495 0.0200 1.495 0.0200 H0U O01 S02 DOUBLE n 1.430 0.0100 1.430 0.0100 -H0U N01 S02 SINGLE n 1.627 0.0106 1.627 0.0106 +H0U N01 S02 SINGLE n 1.628 0.0112 1.628 0.0112 H0U O02 S02 DOUBLE n 1.430 0.0100 1.430 0.0100 -H0U C12 S02 SINGLE n 1.757 0.0100 1.757 0.0100 -H0U C12 C13 SINGLE y 1.383 0.0100 1.383 0.0100 +H0U C12 S02 SINGLE n 1.755 0.0113 1.755 0.0113 +H0U C12 C13 SINGLE y 1.386 0.0100 1.386 0.0100 H0U C14 C13 DOUBLE y 1.382 0.0100 1.382 0.0100 -H0U C12 C17 DOUBLE y 1.383 0.0100 1.383 0.0100 -H0U C14 C15 SINGLE y 1.384 0.0110 1.384 0.0110 +H0U C12 C17 DOUBLE y 1.386 0.0100 1.386 0.0100 +H0U C14 C15 SINGLE y 1.385 0.0119 1.385 0.0119 H0U C17 C16 SINGLE y 1.382 0.0100 1.382 0.0100 -H0U C15 C16 DOUBLE y 1.384 0.0110 1.384 0.0110 -H0U C15 C18 SINGLE n 1.507 0.0176 1.507 0.0176 -H0U C09 H1 SINGLE n 1.082 0.0130 0.943 0.0173 -H0U C10 H2 SINGLE n 1.082 0.0130 0.941 0.0147 -H0U C14 H3 SINGLE n 1.082 0.0130 0.943 0.0173 -H0U C17 H4 SINGLE n 1.082 0.0130 0.940 0.0163 -H0U C02 H7 SINGLE n 1.082 0.0130 0.944 0.0130 -H0U C03 H8 SINGLE n 1.082 0.0130 0.942 0.0154 -H0U C06 H9 SINGLE n 1.082 0.0130 0.937 0.0103 -H0U C11 H10 SINGLE n 1.089 0.0100 0.971 0.0135 -H0U C11 H11 SINGLE n 1.089 0.0100 0.971 0.0135 -H0U C11 H12 SINGLE n 1.089 0.0100 0.971 0.0135 -H0U C13 H13 SINGLE n 1.082 0.0130 0.940 0.0163 -H0U C16 H14 SINGLE n 1.082 0.0130 0.943 0.0173 -H0U C18 H15 SINGLE n 1.089 0.0100 0.971 0.0135 -H0U C18 H16 SINGLE n 1.089 0.0100 0.971 0.0135 -H0U C18 H17 SINGLE n 1.089 0.0100 0.971 0.0135 -H0U N01 H18 SINGLE n 1.016 0.0100 0.863 0.0160 +H0U C15 C16 DOUBLE y 1.385 0.0119 1.385 0.0119 +H0U C15 C18 SINGLE n 1.505 0.0200 1.505 0.0200 +H0U C09 H1 SINGLE n 1.085 0.0150 0.944 0.0143 +H0U C10 H2 SINGLE n 1.085 0.0150 0.953 0.0200 +H0U C14 H3 SINGLE n 1.085 0.0150 0.944 0.0143 +H0U C17 H4 SINGLE n 1.085 0.0150 0.937 0.0168 +H0U C02 H7 SINGLE n 1.085 0.0150 0.941 0.0165 +H0U C03 H8 SINGLE n 1.085 0.0150 0.944 0.0200 +H0U C06 H9 SINGLE n 1.085 0.0150 0.936 0.0100 +H0U C11 H10 SINGLE n 1.092 0.0100 0.972 0.0144 +H0U C11 H11 SINGLE n 1.092 0.0100 0.972 0.0144 +H0U C11 H12 SINGLE n 1.092 0.0100 0.972 0.0144 +H0U C13 H13 SINGLE n 1.085 0.0150 0.937 0.0168 +H0U C16 H14 SINGLE n 1.085 0.0150 0.944 0.0143 +H0U C18 H15 SINGLE n 1.092 0.0100 0.972 0.0144 +H0U C18 H16 SINGLE n 1.092 0.0100 0.972 0.0144 +H0U C18 H17 SINGLE n 1.092 0.0100 0.972 0.0144 +H0U N01 H18 SINGLE n 1.013 0.0120 0.856 0.0200 loop_ _chem_comp_angle.comp_id @@ -122,77 +169,77 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -H0U C19 C01 C02 130.579 2.67 -H0U C19 C01 S01 121.030 3.00 -H0U C02 C01 S01 108.391 3.00 -H0U C06 C07 C08 121.470 1.75 -H0U C06 C07 N01 119.674 2.41 -H0U C08 C07 N01 118.856 1.50 -H0U C10 C09 C08 121.187 1.50 -H0U C10 C09 H1 119.448 1.50 -H0U C08 C09 H1 119.366 1.50 -H0U C05 C10 C09 120.911 1.50 -H0U C05 C10 H2 119.494 1.50 -H0U C09 C10 H2 119.595 1.50 -H0U S02 C12 C13 119.828 1.50 -H0U S02 C12 C17 119.828 1.50 -H0U C13 C12 C17 120.345 1.50 -H0U C13 C14 C15 121.451 1.50 -H0U C13 C14 H3 119.265 1.50 -H0U C15 C14 H3 119.285 1.50 -H0U C14 C15 C16 117.932 1.50 -H0U C14 C15 C18 121.034 1.50 -H0U C16 C15 C18 121.034 1.50 -H0U C12 C17 C16 119.411 1.50 -H0U C12 C17 H4 120.247 1.50 -H0U C16 C17 H4 120.342 1.50 -H0U N02 C19 C01 178.257 1.50 -H0U C01 C02 C03 107.262 1.50 -H0U C01 C02 H7 127.270 2.63 -H0U C03 C02 H7 125.468 1.50 -H0U C02 C03 C04 107.565 1.50 -H0U C02 C03 H8 125.833 1.50 -H0U C04 C03 H8 126.602 1.50 -H0U S01 C04 C03 108.391 3.00 -H0U S01 C04 C05 120.547 3.00 -H0U C03 C04 C05 131.062 2.36 -H0U C04 C05 C10 120.372 1.61 -H0U C04 C05 C06 120.372 1.61 -H0U C10 C05 C06 119.256 1.50 -H0U C05 C06 C07 120.198 1.50 -H0U C05 C06 H9 119.710 1.50 -H0U C07 C06 H9 120.092 1.50 -H0U C09 C08 C07 116.978 1.50 -H0U C09 C08 C11 120.589 1.50 -H0U C07 C08 C11 122.433 1.50 -H0U C08 C11 H10 109.584 1.50 -H0U C08 C11 H11 109.584 1.50 -H0U C08 C11 H12 109.584 1.50 -H0U H10 C11 H11 109.348 1.50 -H0U H10 C11 H12 109.348 1.50 -H0U H11 C11 H12 109.348 1.50 -H0U C12 C13 C14 119.411 1.50 -H0U C12 C13 H13 120.247 1.50 -H0U C14 C13 H13 120.342 1.50 -H0U C17 C16 C15 121.451 1.50 -H0U C17 C16 H14 119.265 1.50 -H0U C15 C16 H14 119.285 1.50 -H0U C15 C18 H15 109.567 1.50 -H0U C15 C18 H16 109.567 1.50 -H0U C15 C18 H17 109.567 1.50 -H0U H15 C18 H16 109.348 1.50 -H0U H15 C18 H17 109.348 1.50 -H0U H16 C18 H17 109.348 1.50 -H0U C07 N01 S02 125.370 3.00 -H0U C07 N01 H18 117.271 1.50 -H0U S02 N01 H18 117.360 1.95 -H0U C01 S01 C04 108.391 3.00 -H0U O01 S02 N01 106.760 2.22 -H0U O01 S02 O02 119.445 1.50 -H0U O01 S02 C12 108.260 1.50 -H0U N01 S02 O02 106.760 2.22 -H0U N01 S02 C12 106.694 1.50 -H0U O02 S02 C12 108.260 1.50 +H0U C19 C01 C02 128.130 1.50 +H0U C19 C01 S01 122.207 1.50 +H0U C02 C01 S01 109.662 1.50 +H0U C06 C07 C08 121.176 2.95 +H0U C06 C07 N01 119.519 3.00 +H0U C08 C07 N01 119.306 1.74 +H0U C10 C09 C08 121.159 1.50 +H0U C10 C09 H1 119.484 1.50 +H0U C08 C09 H1 119.354 1.50 +H0U C05 C10 C09 121.382 1.50 +H0U C05 C10 H2 119.208 1.50 +H0U C09 C10 H2 119.410 1.50 +H0U S02 C12 C13 119.788 1.50 +H0U S02 C12 C17 119.788 1.50 +H0U C13 C12 C17 120.424 1.50 +H0U C13 C14 C15 121.438 1.50 +H0U C13 C14 H3 119.257 1.50 +H0U C15 C14 H3 119.305 1.50 +H0U C14 C15 C16 118.007 1.50 +H0U C14 C15 C18 120.997 1.75 +H0U C16 C15 C18 120.997 1.75 +H0U C12 C17 C16 119.347 1.50 +H0U C12 C17 H4 120.268 1.50 +H0U C16 C17 H4 120.385 1.50 +H0U N02 C19 C01 180.000 3.00 +H0U C01 C02 C03 110.862 3.00 +H0U C01 C02 H7 124.788 1.50 +H0U C03 C02 H7 124.350 1.50 +H0U C02 C03 C04 112.976 1.50 +H0U C02 C03 H8 123.483 1.50 +H0U C04 C03 H8 123.541 1.92 +H0U S01 C04 C03 110.325 1.50 +H0U S01 C04 C05 121.116 1.50 +H0U C03 C04 C05 128.559 1.50 +H0U C04 C05 C10 120.497 1.50 +H0U C04 C05 C06 120.314 1.50 +H0U C10 C05 C06 119.189 1.50 +H0U C05 C06 C07 120.240 1.50 +H0U C05 C06 H9 119.675 1.50 +H0U C07 C06 H9 120.085 1.50 +H0U C09 C08 C07 116.858 1.50 +H0U C09 C08 C11 120.750 1.50 +H0U C07 C08 C11 122.393 1.50 +H0U C08 C11 H10 109.579 1.50 +H0U C08 C11 H11 109.579 1.50 +H0U C08 C11 H12 109.579 1.50 +H0U H10 C11 H11 109.334 1.91 +H0U H10 C11 H12 109.334 1.91 +H0U H11 C11 H12 109.334 1.91 +H0U C12 C13 C14 119.347 1.50 +H0U C12 C13 H13 120.268 1.50 +H0U C14 C13 H13 120.385 1.50 +H0U C17 C16 C15 121.438 1.50 +H0U C17 C16 H14 119.257 1.50 +H0U C15 C16 H14 119.305 1.50 +H0U C15 C18 H15 109.565 1.50 +H0U C15 C18 H16 109.565 1.50 +H0U C15 C18 H17 109.565 1.50 +H0U H15 C18 H16 109.334 1.91 +H0U H15 C18 H17 109.334 1.91 +H0U H16 C18 H17 109.334 1.91 +H0U C07 N01 S02 126.119 3.00 +H0U C07 N01 H18 117.773 3.00 +H0U S02 N01 H18 116.108 3.00 +H0U C01 S01 C04 96.174 1.50 +H0U O01 S02 N01 106.816 3.00 +H0U O01 S02 O02 119.362 1.50 +H0U O01 S02 C12 108.386 1.50 +H0U N01 S02 O02 106.816 3.00 +H0U N01 S02 C12 106.770 1.50 +H0U O02 S02 C12 108.386 1.50 loop_ _chem_comp_tor.comp_id @@ -204,30 +251,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -H0U const_56 C19 C01 S01 C04 180.000 10.0 2 -H0U other_tor_1 N02 C19 C01 C02 90.000 10.0 1 -H0U const_sp2_sp2_3 C19 C01 C02 C03 180.000 5.0 2 -H0U const_sp2_sp2_9 C02 C03 C04 S01 0.000 5.0 2 -H0U sp2_sp2_3 S01 C04 C05 C10 0.000 5.0 2 -H0U const_13 C03 C04 S01 C01 0.000 10.0 2 -H0U const_21 C04 C05 C06 C07 180.000 10.0 2 -H0U sp2_sp3_1 C09 C08 C11 H10 150.000 10.0 6 -H0U sp2_sp3_8 C07 N01 S02 O01 120.000 10.0 6 -H0U const_16 C05 C06 C07 N01 180.000 10.0 2 -H0U const_60 N01 C07 C08 C11 0.000 10.0 2 -H0U sp2_sp2_5 C06 C07 N01 S02 180.000 5.0 2 -H0U const_33 C11 C08 C09 C10 180.000 10.0 2 -H0U const_27 C08 C09 C10 C05 0.000 10.0 2 -H0U const_25 C04 C05 C10 C09 180.000 10.0 2 -H0U const_37 S02 C12 C13 C14 180.000 10.0 2 -H0U sp2_sp3_13 C13 C12 S02 O01 150.000 10.0 6 -H0U const_63 S02 C12 C17 C16 180.000 10.0 2 -H0U const_39 C12 C13 C14 C15 0.000 10.0 2 -H0U const_44 C13 C14 C15 C18 180.000 10.0 2 -H0U const_49 C18 C15 C16 C17 180.000 10.0 2 -H0U sp2_sp3_19 C14 C15 C18 H15 150.000 10.0 6 -H0U const_51 C15 C16 C17 C12 0.000 10.0 2 -H0U const_sp2_sp2_5 C01 C02 C03 C04 0.000 5.0 2 +H0U const_0 C19 C01 S01 C04 180.000 0.0 1 +H0U const_1 C19 C01 C02 C03 180.000 0.0 1 +H0U const_2 C02 C03 C04 S01 0.000 0.0 1 +H0U sp2_sp2_1 S01 C04 C05 C10 0.000 5.0 2 +H0U const_3 C03 C04 S01 C01 0.000 0.0 1 +H0U const_4 C04 C05 C06 C07 180.000 0.0 1 +H0U sp2_sp3_1 C09 C08 C11 H10 150.000 20.0 6 +H0U sp2_sp3_2 C07 N01 S02 O01 120.000 20.0 6 +H0U const_5 C05 C06 C07 N01 180.000 0.0 1 +H0U const_6 N01 C07 C08 C11 0.000 0.0 1 +H0U sp2_sp2_2 C06 C07 N01 S02 180.000 5.0 2 +H0U const_7 C11 C08 C09 C10 180.000 0.0 1 +H0U const_8 C08 C09 C10 C05 0.000 0.0 1 +H0U const_9 C04 C05 C10 C09 180.000 0.0 1 +H0U const_10 S02 C12 C13 C14 180.000 0.0 1 +H0U sp2_sp3_3 C13 C12 S02 O01 150.000 20.0 6 +H0U const_11 S02 C12 C17 C16 180.000 0.0 1 +H0U const_12 C12 C13 C14 C15 0.000 0.0 1 +H0U const_13 C13 C14 C15 C18 180.000 0.0 1 +H0U const_14 C18 C15 C16 C17 180.000 0.0 1 +H0U sp2_sp3_4 C14 C15 C18 H15 150.000 20.0 6 +H0U const_15 C15 C16 C17 C12 0.000 0.0 1 +H0U const_16 C01 C02 C03 C04 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -250,8 +296,8 @@ H0U plan-1 C03 0.020 H0U plan-1 C04 0.020 H0U plan-1 C05 0.020 H0U plan-1 C19 0.020 -H0U plan-1 H7 0.020 -H0U plan-1 H8 0.020 +H0U plan-1 H7 0.020 +H0U plan-1 H8 0.020 H0U plan-1 S01 0.020 H0U plan-2 C04 0.020 H0U plan-2 C05 0.020 @@ -261,9 +307,9 @@ H0U plan-2 C08 0.020 H0U plan-2 C09 0.020 H0U plan-2 C10 0.020 H0U plan-2 C11 0.020 -H0U plan-2 H1 0.020 -H0U plan-2 H2 0.020 -H0U plan-2 H9 0.020 +H0U plan-2 H1 0.020 +H0U plan-2 H2 0.020 +H0U plan-2 H9 0.020 H0U plan-2 N01 0.020 H0U plan-3 C12 0.020 H0U plan-3 C13 0.020 @@ -274,33 +320,56 @@ H0U plan-3 C17 0.020 H0U plan-3 C18 0.020 H0U plan-3 H13 0.020 H0U plan-3 H14 0.020 -H0U plan-3 H3 0.020 -H0U plan-3 H4 0.020 +H0U plan-3 H3 0.020 +H0U plan-3 H4 0.020 H0U plan-3 S02 0.020 H0U plan-4 C07 0.020 H0U plan-4 H18 0.020 H0U plan-4 N01 0.020 H0U plan-4 S02 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +H0U ring-1 C01 YES +H0U ring-1 C02 YES +H0U ring-1 C03 YES +H0U ring-1 C04 YES +H0U ring-1 S01 YES +H0U ring-2 C07 YES +H0U ring-2 C09 YES +H0U ring-2 C10 YES +H0U ring-2 C05 YES +H0U ring-2 C06 YES +H0U ring-2 C08 YES +H0U ring-3 C12 YES +H0U ring-3 C14 YES +H0U ring-3 C15 YES +H0U ring-3 C17 YES +H0U ring-3 C13 YES +H0U ring-3 C16 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -H0U InChI InChI 1.03 InChI=1S/C19H16N2O2S2/c1-13-3-8-17(9-4-13)25(22,23)21-18-11-15(6-5-14(18)2)19-10-7-16(12-20)24-19/h3-11,21H,1-2H3 -H0U InChIKey InChI 1.03 GRYXROIHHXHFND-UHFFFAOYSA-N -H0U SMILES_CANONICAL CACTVS 3.385 Cc1ccc(cc1)[S](=O)(=O)Nc2cc(ccc2C)c3sc(cc3)C#N -H0U SMILES CACTVS 3.385 Cc1ccc(cc1)[S](=O)(=O)Nc2cc(ccc2C)c3sc(cc3)C#N -H0U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1ccc(cc1)S(=O)(=O)Nc2cc(ccc2C)c3ccc(s3)C#N -H0U SMILES "OpenEye OEToolkits" 2.0.7 Cc1ccc(cc1)S(=O)(=O)Nc2cc(ccc2C)c3ccc(s3)C#N +H0U InChI InChI 1.03 "InChI=1S/C19H16N2O2S2/c1-13-3-8-17(9-4-13)25(22,23)21-18-11-15(6-5-14(18)2)19-10-7-16(12-20)24-19/h3-11,21H,1-2H3" +H0U InChIKey InChI 1.03 GRYXROIHHXHFND-UHFFFAOYSA-N +H0U SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1)[S](=O)(=O)Nc2cc(ccc2C)c3sc(cc3)C#N" +H0U SMILES CACTVS 3.385 "Cc1ccc(cc1)[S](=O)(=O)Nc2cc(ccc2C)c3sc(cc3)C#N" +H0U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)S(=O)(=O)Nc2cc(ccc2C)c3ccc(s3)C#N" +H0U SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)S(=O)(=O)Nc2cc(ccc2C)c3ccc(s3)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -H0U acedrg 243 "dictionary generator" -H0U acedrg_database 11 "data source" -H0U rdkit 2017.03.2 "Chemoinformatics tool" -H0U refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H0U acedrg 326 "dictionary generator" +H0U acedrg_database 12 "data source" +H0U rdkit 2023.03.3 "Chemoinformatics tool" +H0U servalcat 0.4.120 'optimization tool' diff --git a/h/H10.cif b/h/H10.cif index 0d07486e0..172f05e9f 100644 --- a/h/H10.cif +++ b/h/H10.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,136 +7,195 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -H10 H10 1-hydroxy-1-[(2R)-4-{3-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yloxy]phenyl}but-3-yn-2-yl]urea NON-POLYMER 52 26 . -# +H10 H10 "1-hydroxy-1-[(2R)-4-{3-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yloxy]phenyl}but-3-yn-2-yl]urea" NON-POLYMER 52 26 . + data_comp_H10 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -H10 C1 C CT 0 4.357 -134.741 18.700 -H10 O2 O O2 0 5.295 -133.812 18.044 -H10 C3 C CR6 0 5.519 -133.848 16.681 -H10 C4 C CR16 0 6.543 -134.630 16.161 -H10 C5 C CR6 0 6.774 -134.661 14.780 -H10 C6 C CSP 0 7.829 -135.476 14.233 -H10 C7 C CSP 0 8.713 -136.158 13.817 -H10 C8 C CH1 0 9.817 -136.974 13.280 -H10 N9 N N 0 10.076 -138.138 14.139 -H10 C10 C C 0 10.002 -139.453 13.762 -H10 O11 O O 0 9.697 -139.800 12.605 -H10 N12 N NH2 0 10.274 -140.379 14.691 -H10 O13 O OH1 0 10.424 -137.793 15.421 -H10 C14 C CH3 0 11.064 -136.117 13.134 -H10 C15 C CR16 0 5.970 -133.893 13.934 -H10 C16 C CR16 0 4.953 -133.109 14.462 -H10 C17 C CR16 0 4.729 -133.080 15.828 -H10 C18 C CH2 0 4.408 -134.379 20.183 -H10 C19 C CH1 0 3.457 -135.290 20.988 -H10 C20 C CH2 0 2.025 -135.108 20.475 -H10 C21 C CH1 0 1.967 -135.478 18.989 -H10 C22 C CH2 0 2.393 -136.939 18.809 -H10 C23 C CH1 0 3.825 -137.121 19.325 -H10 C24 C CH2 0 3.884 -136.751 20.811 -H10 C25 C CH2 0 4.775 -136.201 18.529 -H10 C26 C CH2 0 2.926 -134.565 18.196 -H10 H4 H H 0 7.078 -135.144 16.739 -H10 H8 H H 0 9.554 -137.293 12.380 -H10 HN12 H H 0 10.236 -141.234 14.481 -H10 HN1A H H 0 10.490 -140.136 15.511 -H10 HO13 H H 0 11.290 -137.874 15.478 -H10 H14 H H 0 11.852 -136.642 13.359 -H10 H14A H H 0 11.011 -135.347 13.727 -H10 H14B H H 0 11.137 -135.809 12.213 -H10 H15 H H 0 6.117 -133.907 13.005 -H10 H16 H H 0 4.412 -132.592 13.889 -H10 H17 H H 0 4.036 -132.548 16.181 -H10 H18 H H 0 5.332 -134.483 20.516 -H10 H18A H H 0 4.145 -133.434 20.301 -H10 H19 H H 0 3.499 -135.045 21.956 -H10 H20 H H 0 1.412 -135.684 20.986 -H10 H20A H H 0 1.744 -134.173 20.597 -H10 H21 H H 0 1.035 -135.358 18.652 -H10 H22 H H 0 2.348 -137.185 17.857 -H10 H22A H H 0 1.782 -137.528 19.308 -H10 H23 H H 0 4.104 -138.072 19.206 -H10 H24 H H 0 3.284 -137.338 21.324 -H10 H24A H H 0 4.799 -136.875 21.149 -H10 H25 H H 0 4.749 -136.445 17.572 -H10 H25A H H 0 5.702 -136.319 18.850 -H10 H26 H H 0 2.880 -134.793 17.235 -H10 H26A H H 0 2.652 -133.622 18.299 +H10 C1 C1 C CT 0 -2.773 -0.308 -0.494 +H10 O2 O2 O O 0 -1.305 -0.481 -0.352 +H10 C3 C3 C CR6 0 -0.228 0.386 -0.063 +H10 C4 C4 C CR16 0 1.009 -0.239 -0.032 +H10 C5 C5 C CR6 0 2.166 0.494 0.242 +H10 C6 C6 C CSP 0 3.455 -0.161 0.274 +H10 C7 C7 C CSP 0 4.525 -0.702 0.301 +H10 C8 C8 C CH1 0 5.837 -1.364 0.334 +H10 N9 N9 N NH0 0 6.708 -0.850 1.408 +H10 C10 C10 C C 0 7.133 0.449 1.793 +H10 O11 O11 O O 0 7.846 0.561 2.792 +H10 N12 N12 N NH2 0 6.785 1.525 1.081 +H10 O13 O13 O OH1 0 7.212 -1.903 2.197 +H10 C14 C14 C CH3 0 6.506 -1.282 -1.021 +H10 C15 C15 C CR16 0 2.068 1.860 0.485 +H10 C16 C16 C CR16 0 0.832 2.481 0.453 +H10 C17 C17 C CR16 0 -0.310 1.754 0.182 +H10 C18 C18 C CH2 0 -3.128 0.657 -1.658 +H10 C19 C19 C CH1 0 -4.670 0.710 -1.820 +H10 C20 C20 C CH2 0 -5.200 -0.702 -2.148 +H10 C21 C21 C CH1 0 -4.850 -1.663 -0.992 +H10 C22 C22 C CH2 0 -5.492 -1.161 0.318 +H10 C23 C23 C CH1 0 -4.962 0.251 0.642 +H10 C24 C24 C CH2 0 -5.309 1.218 -0.510 +H10 C25 C25 C CH2 0 -3.422 0.195 0.824 +H10 C26 C26 C CH2 0 -3.309 -1.725 -0.821 +H10 H4 H4 H H 0 1.068 -1.167 -0.197 +H10 H8 H8 H H 0 5.651 -2.322 0.499 +H10 HN12 HN12 H H 0 7.047 2.330 1.345 +H10 HN1A HN1A H H 0 6.311 1.448 0.343 +H10 HO13 HO13 H H 0 6.754 -1.886 2.974 +H10 H14 H14 H H 0 7.373 -1.723 -0.990 +H10 H14A H14A H H 0 6.633 -0.351 -1.272 +H10 H14B H14B H H 0 5.952 -1.718 -1.691 +H10 H15 H15 H H 0 2.844 2.364 0.670 +H10 H16 H16 H H 0 0.767 3.405 0.617 +H10 H17 H17 H H 0 -1.148 2.188 0.163 +H10 H18 H18 H H 0 -2.710 0.343 -2.491 +H10 H18A H18A H H 0 -2.779 1.556 -1.465 +H10 H19 H19 H H 0 -4.901 1.327 -2.559 +H10 H20 H20 H H 0 -4.797 -1.026 -2.988 +H10 H20A H20A H H 0 -6.178 -0.672 -2.275 +H10 H21 H21 H H 0 -5.193 -2.568 -1.201 +H10 H22 H22 H H 0 -5.277 -1.779 1.057 +H10 H22A H22A H H 0 -6.474 -1.137 0.223 +H10 H23 H23 H H 0 -5.379 0.575 1.479 +H10 H24 H24 H H 0 -6.288 1.277 -0.615 +H10 H24A H24A H H 0 -4.974 2.123 -0.302 +H10 H25 H25 H H 0 -3.077 1.088 1.047 +H10 H25A H25A H H 0 -3.190 -0.411 1.563 +H10 H26 H26 H H 0 -3.074 -2.346 -0.095 +H10 H26A H26A H H 0 -2.890 -2.057 -1.647 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +H10 C1 C[3x6](C[6,6]C[3x6]HH)3(OC[6a]){3|C<4>,3|H<1>} +H10 O2 O(C[3x6]C[6,6]3)(C[6a]C[6a]2) +H10 C3 C[6a](C[6a]C[6a]H)2(OC[3x6]){1|C<2>,1|C<3>,1|H<1>} +H10 C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +H10 C5 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|H<1>,1|O<2>} +H10 C6 C(C[6a]C[6a]2)(CC) +H10 C7 C(CC[6a])(CCHN) +H10 C8 C(CH3)(NCO)(CC)(H) +H10 N9 N(CCCH)(CNO)(OH) +H10 C10 C(NCO)(NHH)(O) +H10 O11 O(CNN) +H10 N12 N(CNO)(H)2 +H10 O13 O(NCC)(H) +H10 C14 C(CCHN)(H)3 +H10 C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +H10 C16 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|O<2>} +H10 C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +H10 C18 C[6,6](C[3x6]C[6,6]2H)(C[3x6]C[6,6]2O)(H)2{2|C<4>,8|H<1>} +H10 C19 C[3x6](C[6,6]C[3x6]HH)3(H){1|O<2>,2|H<1>,3|C<4>} +H10 C20 C[6,6](C[3x6]C[6,6]2H)2(H)2{2|C<4>,8|H<1>} +H10 C21 C[3x6](C[6,6]C[3x6]HH)3(H){1|O<2>,2|H<1>,3|C<4>} +H10 C22 C[6,6](C[3x6]C[6,6]2H)2(H)2{2|C<4>,8|H<1>} +H10 C23 C[3x6](C[6,6]C[3x6]HH)3(H){1|O<2>,2|H<1>,3|C<4>} +H10 C24 C[6,6](C[3x6]C[6,6]2H)2(H)2{2|C<4>,8|H<1>} +H10 C25 C[6,6](C[3x6]C[6,6]2H)(C[3x6]C[6,6]2O)(H)2{2|C<4>,8|H<1>} +H10 C26 C[6,6](C[3x6]C[6,6]2H)(C[3x6]C[6,6]2O)(H)2{2|C<4>,8|H<1>} +H10 H4 H(C[6a]C[6a]2) +H10 H8 H(CCCN) +H10 HN12 H(NCH) +H10 HN1A H(NCH) +H10 HO13 H(ON) +H10 H14 H(CCHH) +H10 H14A H(CCHH) +H10 H14B H(CCHH) +H10 H15 H(C[6a]C[6a]2) +H10 H16 H(C[6a]C[6a]2) +H10 H17 H(C[6a]C[6a]2) +H10 H18 H(C[6,6]C[3x6]2H) +H10 H18A H(C[6,6]C[3x6]2H) +H10 H19 H(C[3x6]C[6,6]3) +H10 H20 H(C[6,6]C[3x6]2H) +H10 H20A H(C[6,6]C[3x6]2H) +H10 H21 H(C[3x6]C[6,6]3) +H10 H22 H(C[6,6]C[3x6]2H) +H10 H22A H(C[6,6]C[3x6]2H) +H10 H23 H(C[3x6]C[6,6]3) +H10 H24 H(C[6,6]C[3x6]2H) +H10 H24A H(C[6,6]C[3x6]2H) +H10 H25 H(C[6,6]C[3x6]2H) +H10 H25A H(C[6,6]C[3x6]2H) +H10 H26 H(C[6,6]C[3x6]2H) +H10 H26A H(C[6,6]C[3x6]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -H10 C1 O2 SINGLE n 1.471 0.0100 1.471 0.0100 -H10 C1 C18 SINGLE n 1.523 0.0100 1.523 0.0100 -H10 C1 C25 SINGLE n 1.523 0.0100 1.523 0.0100 -H10 C1 C26 SINGLE n 1.523 0.0100 1.523 0.0100 -H10 O2 C3 SINGLE n 1.378 0.0126 1.378 0.0126 -H10 C3 C4 DOUBLE y 1.386 0.0100 1.386 0.0100 -H10 C3 C17 SINGLE y 1.389 0.0100 1.389 0.0100 -H10 C4 C5 SINGLE y 1.397 0.0100 1.397 0.0100 -H10 C5 C6 SINGLE n 1.440 0.0134 1.440 0.0134 -H10 C5 C15 DOUBLE y 1.394 0.0102 1.394 0.0102 -H10 C6 C7 TRIPLE n 1.192 0.0100 1.192 0.0100 -H10 C7 C8 SINGLE n 1.470 0.0164 1.470 0.0164 -H10 C8 N9 SINGLE n 1.459 0.0153 1.459 0.0153 -H10 C8 C14 SINGLE n 1.513 0.0158 1.513 0.0158 -H10 N9 C10 SINGLE n 1.349 0.0200 1.349 0.0200 -H10 N9 O13 SINGLE n 1.366 0.0200 1.366 0.0200 -H10 C10 O11 DOUBLE n 1.243 0.0179 1.243 0.0179 -H10 C10 N12 SINGLE n 1.334 0.0157 1.334 0.0157 -H10 C15 C16 SINGLE y 1.385 0.0100 1.385 0.0100 -H10 C16 C17 DOUBLE y 1.381 0.0100 1.381 0.0100 -H10 C18 C19 SINGLE n 1.539 0.0100 1.539 0.0100 -H10 C19 C20 SINGLE n 1.529 0.0100 1.529 0.0100 -H10 C19 C24 SINGLE n 1.529 0.0100 1.529 0.0100 -H10 C20 C21 SINGLE n 1.529 0.0100 1.529 0.0100 -H10 C21 C22 SINGLE n 1.529 0.0100 1.529 0.0100 -H10 C21 C26 SINGLE n 1.539 0.0100 1.539 0.0100 -H10 C22 C23 SINGLE n 1.529 0.0100 1.529 0.0100 -H10 C23 C24 SINGLE n 1.529 0.0100 1.529 0.0100 -H10 C23 C25 SINGLE n 1.539 0.0100 1.539 0.0100 -H10 C4 H4 SINGLE n 1.082 0.0130 0.940 0.0117 -H10 C8 H8 SINGLE n 1.089 0.0100 0.991 0.0100 -H10 N12 HN12 SINGLE n 1.016 0.0100 0.881 0.0200 -H10 N12 HN1A SINGLE n 1.016 0.0100 0.881 0.0200 -H10 O13 HO13 SINGLE n 0.970 0.0120 0.871 0.0200 -H10 C14 H14 SINGLE n 1.089 0.0100 0.973 0.0146 -H10 C14 H14A SINGLE n 1.089 0.0100 0.973 0.0146 -H10 C14 H14B SINGLE n 1.089 0.0100 0.973 0.0146 -H10 C15 H15 SINGLE n 1.082 0.0130 0.941 0.0168 -H10 C16 H16 SINGLE n 1.082 0.0130 0.943 0.0103 -H10 C17 H17 SINGLE n 1.082 0.0130 0.942 0.0163 -H10 C18 H18 SINGLE n 1.089 0.0100 0.988 0.0131 -H10 C18 H18A SINGLE n 1.089 0.0100 0.988 0.0131 -H10 C19 H19 SINGLE n 1.089 0.0100 0.999 0.0100 -H10 C20 H20 SINGLE n 1.089 0.0100 0.984 0.0144 -H10 C20 H20A SINGLE n 1.089 0.0100 0.984 0.0144 -H10 C21 H21 SINGLE n 1.089 0.0100 0.999 0.0100 -H10 C22 H22 SINGLE n 1.089 0.0100 0.984 0.0144 -H10 C22 H22A SINGLE n 1.089 0.0100 0.984 0.0144 -H10 C23 H23 SINGLE n 1.089 0.0100 0.999 0.0100 -H10 C24 H24 SINGLE n 1.089 0.0100 0.984 0.0144 -H10 C24 H24A SINGLE n 1.089 0.0100 0.984 0.0144 -H10 C25 H25 SINGLE n 1.089 0.0100 0.988 0.0131 -H10 C25 H25A SINGLE n 1.089 0.0100 0.988 0.0131 -H10 C26 H26 SINGLE n 1.089 0.0100 0.988 0.0131 -H10 C26 H26A SINGLE n 1.089 0.0100 0.988 0.0131 +H10 C1 O2 SINGLE n 1.478 0.0100 1.478 0.0100 +H10 C1 C18 SINGLE n 1.529 0.0116 1.529 0.0116 +H10 C1 C25 SINGLE n 1.529 0.0116 1.529 0.0116 +H10 C1 C26 SINGLE n 1.529 0.0116 1.529 0.0116 +H10 O2 C3 SINGLE n 1.388 0.0197 1.388 0.0197 +H10 C3 C4 DOUBLE y 1.385 0.0106 1.385 0.0106 +H10 C3 C17 SINGLE y 1.389 0.0100 1.389 0.0100 +H10 C4 C5 SINGLE y 1.396 0.0145 1.396 0.0145 +H10 C5 C6 SINGLE n 1.446 0.0100 1.446 0.0100 +H10 C5 C15 DOUBLE y 1.393 0.0177 1.393 0.0177 +H10 C6 C7 TRIPLE n 1.199 0.0104 1.199 0.0104 +H10 C7 C8 SINGLE n 1.470 0.0100 1.470 0.0100 +H10 C8 N9 SINGLE n 1.455 0.0190 1.455 0.0190 +H10 C8 C14 SINGLE n 1.510 0.0200 1.510 0.0200 +H10 N9 C10 SINGLE n 1.383 0.0200 1.383 0.0200 +H10 N9 O13 SINGLE n 1.406 0.0113 1.406 0.0113 +H10 C10 O11 DOUBLE n 1.230 0.0152 1.230 0.0152 +H10 C10 N12 SINGLE n 1.330 0.0117 1.330 0.0117 +H10 C15 C16 SINGLE y 1.385 0.0116 1.385 0.0116 +H10 C16 C17 DOUBLE y 1.381 0.0100 1.381 0.0100 +H10 C18 C19 SINGLE n 1.538 0.0100 1.538 0.0100 +H10 C19 C20 SINGLE n 1.528 0.0103 1.528 0.0103 +H10 C19 C24 SINGLE n 1.528 0.0103 1.528 0.0103 +H10 C20 C21 SINGLE n 1.528 0.0103 1.528 0.0103 +H10 C21 C22 SINGLE n 1.528 0.0103 1.528 0.0103 +H10 C21 C26 SINGLE n 1.538 0.0100 1.538 0.0100 +H10 C22 C23 SINGLE n 1.528 0.0103 1.528 0.0103 +H10 C23 C24 SINGLE n 1.528 0.0103 1.528 0.0103 +H10 C23 C25 SINGLE n 1.538 0.0100 1.538 0.0100 +H10 C4 H4 SINGLE n 1.085 0.0150 0.944 0.0200 +H10 C8 H8 SINGLE n 1.092 0.0100 0.989 0.0124 +H10 N12 HN12 SINGLE n 1.013 0.0120 0.886 0.0200 +H10 N12 HN1A SINGLE n 1.013 0.0120 0.886 0.0200 +H10 O13 HO13 SINGLE n 0.972 0.0180 0.902 0.0200 +H10 C14 H14 SINGLE n 1.092 0.0100 0.973 0.0171 +H10 C14 H14A SINGLE n 1.092 0.0100 0.973 0.0171 +H10 C14 H14B SINGLE n 1.092 0.0100 0.973 0.0171 +H10 C15 H15 SINGLE n 1.085 0.0150 0.943 0.0163 +H10 C16 H16 SINGLE n 1.085 0.0150 0.941 0.0161 +H10 C17 H17 SINGLE n 1.085 0.0150 0.945 0.0200 +H10 C18 H18 SINGLE n 1.092 0.0100 0.982 0.0145 +H10 C18 H18A SINGLE n 1.092 0.0100 0.982 0.0145 +H10 C19 H19 SINGLE n 1.092 0.0100 0.990 0.0200 +H10 C20 H20 SINGLE n 1.092 0.0100 0.985 0.0155 +H10 C20 H20A SINGLE n 1.092 0.0100 0.985 0.0155 +H10 C21 H21 SINGLE n 1.092 0.0100 0.990 0.0200 +H10 C22 H22 SINGLE n 1.092 0.0100 0.985 0.0155 +H10 C22 H22A SINGLE n 1.092 0.0100 0.985 0.0155 +H10 C23 H23 SINGLE n 1.092 0.0100 0.990 0.0200 +H10 C24 H24 SINGLE n 1.092 0.0100 0.985 0.0155 +H10 C24 H24A SINGLE n 1.092 0.0100 0.985 0.0155 +H10 C25 H25 SINGLE n 1.092 0.0100 0.982 0.0145 +H10 C25 H25A SINGLE n 1.092 0.0100 0.982 0.0145 +H10 C26 H26 SINGLE n 1.092 0.0100 0.982 0.0145 +H10 C26 H26A SINGLE n 1.092 0.0100 0.982 0.0145 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -145,109 +203,110 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -H10 O2 C1 C18 108.903 3.00 -H10 O2 C1 C25 108.903 3.00 -H10 O2 C1 C26 108.903 3.00 -H10 C18 C1 C25 109.841 1.50 -H10 C18 C1 C26 109.841 1.50 -H10 C25 C1 C26 109.841 1.50 -H10 C1 O2 C3 118.079 2.04 -H10 O2 C3 C4 119.921 3.00 -H10 O2 C3 C17 119.921 3.00 -H10 C4 C3 C17 120.158 1.50 -H10 C3 C4 C5 120.069 1.50 -H10 C3 C4 H4 119.897 1.50 -H10 C5 C4 H4 120.033 1.50 -H10 C4 C5 C6 120.385 1.50 -H10 C4 C5 C15 119.303 1.50 -H10 C6 C5 C15 120.312 1.50 -H10 C5 C6 C7 177.148 2.11 -H10 C6 C7 C8 180.000 3.00 -H10 C7 C8 N9 111.532 1.60 -H10 C7 C8 C14 110.326 2.62 -H10 C7 C8 H8 109.370 1.50 -H10 N9 C8 C14 111.308 2.28 -H10 N9 C8 H8 109.172 1.50 -H10 C14 C8 H8 109.365 1.50 -H10 C8 N9 C10 124.436 2.35 -H10 C8 N9 O13 114.417 3.00 -H10 C10 N9 O13 121.147 2.14 -H10 N9 C10 O11 122.196 1.98 -H10 N9 C10 N12 116.846 3.00 -H10 O11 C10 N12 120.957 1.50 -H10 C10 N12 HN12 119.802 2.52 -H10 C10 N12 HN1A 119.802 2.52 -H10 HN12 N12 HN1A 120.396 2.62 -H10 N9 O13 HO13 106.835 3.00 -H10 C8 C14 H14 109.548 1.50 -H10 C8 C14 H14A 109.548 1.50 -H10 C8 C14 H14B 109.548 1.50 -H10 H14 C14 H14A 109.386 1.50 -H10 H14 C14 H14B 109.386 1.50 -H10 H14A C14 H14B 109.386 1.50 -H10 C5 C15 C16 120.108 1.50 -H10 C5 C15 H15 119.975 1.50 -H10 C16 C15 H15 119.917 1.50 -H10 C15 C16 C17 120.372 1.50 -H10 C15 C16 H16 119.953 1.50 -H10 C17 C16 H16 119.675 1.50 -H10 C3 C17 C16 119.990 1.50 -H10 C3 C17 H17 119.920 1.50 -H10 C16 C17 H17 120.090 1.50 -H10 C1 C18 C19 109.763 1.50 -H10 C1 C18 H18 109.660 1.50 -H10 C1 C18 H18A 109.660 1.50 -H10 C19 C18 H18 109.936 1.50 -H10 C19 C18 H18A 109.936 1.50 -H10 H18 C18 H18A 108.172 1.50 -H10 C18 C19 C20 109.272 1.50 -H10 C18 C19 C24 109.272 1.50 -H10 C18 C19 H19 109.511 1.50 -H10 C20 C19 C24 109.627 1.50 -H10 C20 C19 H19 109.490 1.50 -H10 C24 C19 H19 109.490 1.50 -H10 C19 C20 C21 109.494 1.50 -H10 C19 C20 H20 109.767 1.50 -H10 C19 C20 H20A 109.767 1.50 -H10 C21 C20 H20 109.767 1.50 -H10 C21 C20 H20A 109.767 1.50 -H10 H20 C20 H20A 108.211 1.50 -H10 C20 C21 C22 109.627 1.50 -H10 C20 C21 C26 109.272 1.50 -H10 C20 C21 H21 109.490 1.50 -H10 C22 C21 C26 109.272 1.50 -H10 C22 C21 H21 109.490 1.50 -H10 C26 C21 H21 109.511 1.50 -H10 C21 C22 C23 109.494 1.50 -H10 C21 C22 H22 109.767 1.50 -H10 C21 C22 H22A 109.767 1.50 -H10 C23 C22 H22 109.767 1.50 -H10 C23 C22 H22A 109.767 1.50 -H10 H22 C22 H22A 108.211 1.50 -H10 C22 C23 C24 109.627 1.50 -H10 C22 C23 C25 109.272 1.50 -H10 C22 C23 H23 109.490 1.50 -H10 C24 C23 C25 109.272 1.50 -H10 C24 C23 H23 109.490 1.50 -H10 C25 C23 H23 109.511 1.50 -H10 C19 C24 C23 109.494 1.50 -H10 C19 C24 H24 109.767 1.50 -H10 C19 C24 H24A 109.767 1.50 -H10 C23 C24 H24 109.767 1.50 -H10 C23 C24 H24A 109.767 1.50 -H10 H24 C24 H24A 108.211 1.50 -H10 C1 C25 C23 109.763 1.50 -H10 C1 C25 H25 109.660 1.50 -H10 C1 C25 H25A 109.660 1.50 -H10 C23 C25 H25 109.936 1.50 -H10 C23 C25 H25A 109.936 1.50 -H10 H25 C25 H25A 108.172 1.50 -H10 C1 C26 C21 109.763 1.50 -H10 C1 C26 H26 109.660 1.50 -H10 C1 C26 H26A 109.660 1.50 -H10 C21 C26 H26 109.936 1.50 -H10 C21 C26 H26A 109.936 1.50 -H10 H26 C26 H26A 108.172 1.50 +H10 O2 C1 C18 108.802 3.00 +H10 O2 C1 C25 108.802 3.00 +H10 O2 C1 C26 108.802 3.00 +H10 C18 C1 C25 109.952 1.50 +H10 C18 C1 C26 109.952 1.50 +H10 C25 C1 C26 109.952 1.50 +H10 C1 O2 C3 118.250 3.00 +H10 O2 C3 C4 119.899 3.00 +H10 O2 C3 C17 119.899 3.00 +H10 C4 C3 C17 120.202 1.50 +H10 C3 C4 C5 119.968 1.50 +H10 C3 C4 H4 119.930 1.50 +H10 C5 C4 H4 120.102 1.50 +H10 C4 C5 C6 120.396 1.67 +H10 C4 C5 C15 119.236 1.50 +H10 C6 C5 C15 120.368 1.50 +H10 C5 C6 C7 180.000 3.00 +H10 C6 C7 C8 180.000 3.00 +H10 C7 C8 N9 111.971 2.90 +H10 C7 C8 C14 110.534 3.00 +H10 C7 C8 H8 108.293 3.00 +H10 N9 C8 C14 111.258 3.00 +H10 N9 C8 H8 109.162 1.50 +H10 C14 C8 H8 108.829 3.00 +H10 C8 N9 C10 125.533 3.00 +H10 C8 N9 O13 116.222 3.00 +H10 C10 N9 O13 118.245 3.00 +H10 N9 C10 O11 118.947 1.50 +H10 N9 C10 N12 118.117 1.50 +H10 O11 C10 N12 122.936 1.98 +H10 C10 N12 HN12 119.843 1.50 +H10 C10 N12 HN1A 119.843 1.50 +H10 HN12 N12 HN1A 120.314 3.00 +H10 N9 O13 HO13 106.516 3.00 +H10 C8 C14 H14 111.239 3.00 +H10 C8 C14 H14A 111.239 3.00 +H10 C8 C14 H14B 111.239 3.00 +H10 H14 C14 H14A 109.365 1.60 +H10 H14 C14 H14B 109.365 1.60 +H10 H14A C14 H14B 109.365 1.60 +H10 C5 C15 C16 120.055 1.50 +H10 C5 C15 H15 119.993 1.50 +H10 C16 C15 H15 119.952 1.50 +H10 C15 C16 C17 120.528 1.50 +H10 C15 C16 H16 119.876 1.50 +H10 C17 C16 H16 119.596 1.50 +H10 C3 C17 C16 120.011 1.50 +H10 C3 C17 H17 120.031 1.50 +H10 C16 C17 H17 119.957 1.50 +H10 C1 C18 C19 109.326 1.50 +H10 C1 C18 H18 109.694 1.50 +H10 C1 C18 H18A 109.694 1.50 +H10 C19 C18 H18 110.009 1.50 +H10 C19 C18 H18A 110.009 1.50 +H10 H18 C18 H18A 108.392 1.50 +H10 C18 C19 C20 109.302 1.50 +H10 C18 C19 C24 109.302 1.50 +H10 C18 C19 H19 109.425 1.50 +H10 C20 C19 C24 109.647 1.50 +H10 C20 C19 H19 109.507 1.50 +H10 C24 C19 H19 109.507 1.50 +H10 C19 C20 C21 109.536 1.50 +H10 C19 C20 H20 109.753 1.50 +H10 C19 C20 H20A 109.753 1.50 +H10 C21 C20 H20 109.753 1.50 +H10 C21 C20 H20A 109.753 1.50 +H10 H20 C20 H20A 108.202 1.50 +H10 C20 C21 C22 109.647 1.50 +H10 C20 C21 C26 109.302 1.50 +H10 C20 C21 H21 109.507 1.50 +H10 C22 C21 C26 109.302 1.50 +H10 C22 C21 H21 109.507 1.50 +H10 C26 C21 H21 109.425 1.50 +H10 C21 C22 C23 109.536 1.50 +H10 C21 C22 H22 109.753 1.50 +H10 C21 C22 H22A 109.753 1.50 +H10 C23 C22 H22 109.753 1.50 +H10 C23 C22 H22A 109.753 1.50 +H10 H22 C22 H22A 108.202 1.50 +H10 C22 C23 C24 109.647 1.50 +H10 C22 C23 C25 109.302 1.50 +H10 C22 C23 H23 109.507 1.50 +H10 C24 C23 C25 109.302 1.50 +H10 C24 C23 H23 109.507 1.50 +H10 C25 C23 H23 109.425 1.50 +H10 C19 C24 C23 109.536 1.50 +H10 C19 C24 H24 109.753 1.50 +H10 C19 C24 H24A 109.753 1.50 +H10 C23 C24 H24 109.753 1.50 +H10 C23 C24 H24A 109.753 1.50 +H10 H24 C24 H24A 108.202 1.50 +H10 C1 C25 C23 109.326 1.50 +H10 C1 C25 H25 109.694 1.50 +H10 C1 C25 H25A 109.694 1.50 +H10 C23 C25 H25 110.009 1.50 +H10 C23 C25 H25A 110.009 1.50 +H10 H25 C25 H25A 108.392 1.50 +H10 C1 C26 C21 109.326 1.50 +H10 C1 C26 H26 109.694 1.50 +H10 C1 C26 H26A 109.694 1.50 +H10 C21 C26 H26 110.009 1.50 +H10 C21 C26 H26A 110.009 1.50 +H10 H26 C26 H26A 108.392 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -258,32 +317,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -H10 sp3_sp3_100 C18 C1 O2 C3 180.000 10.0 3 -H10 sp3_sp3_7 O2 C1 C18 C19 180.000 10.0 3 -H10 sp3_sp3_94 O2 C1 C25 C23 -60.000 10.0 3 -H10 sp3_sp3_109 O2 C1 C26 C21 -60.000 10.0 3 -H10 const_13 C5 C15 C16 C17 0.000 10.0 2 -H10 const_17 C15 C16 C17 C3 0.000 10.0 2 -H10 sp3_sp3_10 C1 C18 C19 C20 -60.000 10.0 3 -H10 sp3_sp3_19 C18 C19 C20 C21 60.000 10.0 3 -H10 sp3_sp3_46 C18 C19 C24 C23 60.000 10.0 3 -H10 sp3_sp3_28 C19 C20 C21 C22 -60.000 10.0 3 -H10 sp2_sp2_1 C4 C3 O2 C1 180.000 5.0 2 -H10 sp3_sp3_73 C20 C21 C22 C23 60.000 10.0 3 -H10 sp3_sp3_37 C20 C21 C26 C1 60.000 10.0 3 -H10 sp3_sp3_82 C21 C22 C23 C24 -60.000 10.0 3 -H10 sp3_sp3_55 C22 C23 C24 C19 -60.000 10.0 3 -H10 sp3_sp3_64 C22 C23 C25 C1 60.000 10.0 3 -H10 const_22 C16 C17 C3 O2 180.000 10.0 2 -H10 const_sp2_sp2_3 O2 C3 C4 C5 180.000 5.0 2 -H10 const_sp2_sp2_6 C3 C4 C5 C6 180.000 5.0 2 -H10 const_10 C16 C15 C5 C6 180.000 10.0 2 -H10 other_tor_1 C7 C6 C5 C4 90.000 10.0 1 -H10 other_tor_3 C5 C6 C7 C8 180.000 10.0 1 -H10 sp3_sp3_112 H14 C14 C8 C7 180.000 10.0 3 -H10 sp2_sp3_1 C10 N9 C8 C7 0.000 10.0 6 -H10 sp2_sp2_5 O11 C10 N9 C8 0.000 5.0 2 -H10 sp2_sp2_7 N9 C10 N12 HN12 180.000 5.0 2 +H10 sp2_sp3_1 C18 C1 O2 C3 180.000 20.0 3 +H10 sp3_sp3_1 O2 C1 C18 C19 180.000 10.0 3 +H10 sp3_sp3_2 O2 C1 C25 C23 -60.000 10.0 3 +H10 sp3_sp3_3 O2 C1 C26 C21 -60.000 10.0 3 +H10 const_0 C5 C15 C16 C17 0.000 0.0 1 +H10 const_1 C15 C16 C17 C3 0.000 0.0 1 +H10 sp3_sp3_4 C1 C18 C19 C20 -60.000 10.0 3 +H10 sp3_sp3_5 C18 C19 C20 C21 60.000 10.0 3 +H10 sp3_sp3_6 C18 C19 C24 C23 60.000 10.0 3 +H10 sp3_sp3_7 C19 C20 C21 C22 -60.000 10.0 3 +H10 sp2_sp2_1 C4 C3 O2 C1 180.000 5.0 2 +H10 sp3_sp3_8 C20 C21 C22 C23 60.000 10.0 3 +H10 sp3_sp3_9 C20 C21 C26 C1 60.000 10.0 3 +H10 sp3_sp3_10 C21 C22 C23 C24 -60.000 10.0 3 +H10 sp3_sp3_11 C22 C23 C24 C19 -60.000 10.0 3 +H10 sp3_sp3_12 C22 C23 C25 C1 60.000 10.0 3 +H10 const_2 C16 C17 C3 O2 180.000 0.0 1 +H10 const_3 O2 C3 C4 C5 180.000 0.0 1 +H10 const_4 C3 C4 C5 C6 180.000 0.0 1 +H10 const_5 C16 C15 C5 C6 180.000 0.0 1 +H10 sp3_sp3_13 H14 C14 C8 C7 180.000 10.0 3 +H10 sp2_sp3_2 C10 N9 C8 C7 0.000 20.0 6 +H10 sp2_sp2_2 O11 C10 N9 C8 0.000 5.0 2 +H10 sp2_sp2_3 N9 C10 N12 HN12 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -292,59 +350,98 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -H10 chir_1 C1 O2 C18 C25 both -H10 chir_2 C8 N9 C7 C14 negative -H10 chir_3 C19 C18 C20 C24 both -H10 chir_4 C21 C26 C20 C22 both -H10 chir_5 C23 C25 C22 C24 both +H10 chir_1 C8 N9 C7 C14 negative +H10 chir_2 C1 O2 C18 C25 both +H10 chir_3 C19 C18 C20 C24 both +H10 chir_4 C21 C26 C20 C22 both +H10 chir_5 C23 C25 C22 C24 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -H10 plan-1 C15 0.020 -H10 plan-1 C16 0.020 -H10 plan-1 C17 0.020 -H10 plan-1 C3 0.020 -H10 plan-1 C4 0.020 -H10 plan-1 C5 0.020 -H10 plan-1 C6 0.020 -H10 plan-1 H15 0.020 -H10 plan-1 H16 0.020 -H10 plan-1 H17 0.020 -H10 plan-1 H4 0.020 -H10 plan-1 O2 0.020 -H10 plan-2 C10 0.020 -H10 plan-2 C8 0.020 -H10 plan-2 N9 0.020 -H10 plan-2 O13 0.020 -H10 plan-3 C10 0.020 -H10 plan-3 N12 0.020 -H10 plan-3 N9 0.020 -H10 plan-3 O11 0.020 -H10 plan-4 C10 0.020 -H10 plan-4 HN12 0.020 -H10 plan-4 HN1A 0.020 -H10 plan-4 N12 0.020 +H10 plan-1 C15 0.020 +H10 plan-1 C16 0.020 +H10 plan-1 C17 0.020 +H10 plan-1 C3 0.020 +H10 plan-1 C4 0.020 +H10 plan-1 C5 0.020 +H10 plan-1 C6 0.020 +H10 plan-1 H15 0.020 +H10 plan-1 H16 0.020 +H10 plan-1 H17 0.020 +H10 plan-1 H4 0.020 +H10 plan-1 O2 0.020 +H10 plan-2 C10 0.020 +H10 plan-2 C8 0.020 +H10 plan-2 N9 0.020 +H10 plan-2 O13 0.020 +H10 plan-3 C10 0.020 +H10 plan-3 N12 0.020 +H10 plan-3 N9 0.020 +H10 plan-3 O11 0.020 +H10 plan-4 C10 0.020 +H10 plan-4 HN12 0.020 +H10 plan-4 HN1A 0.020 +H10 plan-4 N12 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +H10 ring-1 C1 NO +H10 ring-1 C18 NO +H10 ring-1 C19 NO +H10 ring-1 C20 NO +H10 ring-1 C21 NO +H10 ring-1 C26 NO +H10 ring-2 C1 NO +H10 ring-2 C18 NO +H10 ring-2 C19 NO +H10 ring-2 C23 NO +H10 ring-2 C24 NO +H10 ring-2 C25 NO +H10 ring-3 C1 NO +H10 ring-3 C21 NO +H10 ring-3 C22 NO +H10 ring-3 C23 NO +H10 ring-3 C25 NO +H10 ring-3 C26 NO +H10 ring-4 C3 YES +H10 ring-4 C4 YES +H10 ring-4 C5 YES +H10 ring-4 C15 YES +H10 ring-4 C16 YES +H10 ring-4 C17 YES +H10 ring-5 C19 NO +H10 ring-5 C20 NO +H10 ring-5 C21 NO +H10 ring-5 C22 NO +H10 ring-5 C23 NO +H10 ring-5 C24 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -H10 SMILES ACDLabs 12.01 O=C(N)N(O)C(C#Cc4cc(OC12CC3CC(C1)CC(C2)C3)ccc4)C -H10 InChI InChI 1.03 InChI=1S/C21H26N2O3/c1-14(23(25)20(22)24)5-6-15-3-2-4-19(10-15)26-21-11-16-7-17(12-21)9-18(8-16)13-21/h2-4,10,14,16-18,25H,7-9,11-13H2,1H3,(H2,22,24)/t14-,16-,17+,18-,21-/m1/s1 -H10 InChIKey InChI 1.03 PFKKAYHOZBGYNL-YUZRNDJPSA-N -H10 SMILES_CANONICAL CACTVS 3.370 C[C@H](C#Cc1cccc(OC23CC4CC(CC(C4)C2)C3)c1)N(O)C(N)=O -H10 SMILES CACTVS 3.370 C[CH](C#Cc1cccc(OC23CC4CC(CC(C4)C2)C3)c1)N(O)C(N)=O -H10 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 C[C@H](C#Cc1cccc(c1)OC23CC4CC(C2)CC(C4)C3)N(C(=O)N)O -H10 SMILES "OpenEye OEToolkits" 1.7.2 CC(C#Cc1cccc(c1)OC23CC4CC(C2)CC(C4)C3)N(C(=O)N)O +H10 SMILES ACDLabs 12.01 "O=C(N)N(O)C(C#Cc4cc(OC12CC3CC(C1)CC(C2)C3)ccc4)C" +H10 InChI InChI 1.03 "InChI=1S/C21H26N2O3/c1-14(23(25)20(22)24)5-6-15-3-2-4-19(10-15)26-21-11-16-7-17(12-21)9-18(8-16)13-21/h2-4,10,14,16-18,25H,7-9,11-13H2,1H3,(H2,22,24)/t14-,16-,17+,18-,21-/m1/s1" +H10 InChIKey InChI 1.03 PFKKAYHOZBGYNL-YUZRNDJPSA-N +H10 SMILES_CANONICAL CACTVS 3.370 "C[C@H](C#Cc1cccc(OC23CC4CC(CC(C4)C2)C3)c1)N(O)C(N)=O" +H10 SMILES CACTVS 3.370 "C[CH](C#Cc1cccc(OC23CC4CC(CC(C4)C2)C3)c1)N(O)C(N)=O" +H10 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C[C@H](C#Cc1cccc(c1)OC23CC4CC(C2)CC(C4)C3)N(C(=O)N)O" +H10 SMILES "OpenEye OEToolkits" 1.7.2 "CC(C#Cc1cccc(c1)OC23CC4CC(C2)CC(C4)C3)N(C(=O)N)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -H10 acedrg 243 "dictionary generator" -H10 acedrg_database 11 "data source" -H10 rdkit 2017.03.2 "Chemoinformatics tool" -H10 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H10 acedrg 326 "dictionary generator" +H10 acedrg_database 12 "data source" +H10 rdkit 2023.03.3 "Chemoinformatics tool" +H10 servalcat 0.4.120 'optimization tool' diff --git a/h/H2K.cif b/h/H2K.cif index 3efbc2700..75d8d8fbf 100644 --- a/h/H2K.cif +++ b/h/H2K.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,111 +7,158 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -H2K H2K 1-{5-chloro-2-[(3R)-pyrrolidin-3-yloxy]phenyl}-3-(5-cyanopyrazin-2-yl)urea NON-POLYMER 40 25 . -# +H2K H2K "1-{5-chloro-2-[(3R)-pyrrolidin-3-yloxy]phenyl}-3-(5-cyanopyrazin-2-yl)urea" NON-POLYMER 40 25 . + data_comp_H2K -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -H2K N6 N NSP 0 10.615 -5.546 14.236 -H2K C15 C CSP 0 11.303 -5.017 13.481 -H2K C13 C CR6 0 12.195 -4.356 12.549 -H2K N4 N NRD6 0 13.432 -4.122 12.990 -H2K C12 C CR16 0 14.292 -3.512 12.163 -H2K C14 C CR16 0 11.803 -3.983 11.275 -H2K N5 N NRD6 0 12.648 -3.373 10.433 -H2K C11 C CR6 0 13.900 -3.130 10.864 -H2K N3 N NH1 0 14.767 -2.489 9.962 -H2K C10 C C 0 16.132 -2.609 9.796 -H2K O2 O O 0 16.844 -1.624 9.957 -H2K N2 N NH1 0 16.598 -3.855 9.456 -H2K C9 C CR6 0 17.944 -4.280 9.423 -H2K C16 C CR16 0 18.858 -3.656 8.581 -H2K C1 C CR6 0 20.166 -4.092 8.565 -H2K CL CL CL 0 21.307 -3.305 7.513 -H2K C4 C CR6 0 18.345 -5.341 10.251 -H2K C3 C CR16 0 19.671 -5.766 10.206 -H2K C2 C CR16 0 20.585 -5.143 9.372 -H2K O1 O O2 0 17.391 -5.925 11.051 -H2K C5 C CH1 0 17.729 -6.427 12.374 -H2K C8 C CH2 0 16.526 -6.375 13.290 -H2K N1 N NT1 0 15.693 -7.475 12.794 -H2K C7 C CH2 0 16.636 -8.555 12.480 -H2K C6 C CH2 0 18.001 -7.921 12.274 -H2K H13 H H 0 15.167 -3.342 12.462 -H2K H14 H H 0 10.924 -4.159 10.986 -H2K H12 H H 0 14.390 -1.908 9.406 -H2K H11 H H 0 15.997 -4.457 9.233 -H2K H15 H H 0 18.571 -2.904 8.003 -H2K H2 H H 0 19.956 -6.476 10.751 -H2K H1 H H 0 21.478 -5.431 9.351 -H2K H3 H H 0 18.493 -5.943 12.763 -H2K H9 H H 0 16.782 -6.526 14.225 -H2K H10 H H 0 16.055 -5.519 13.215 -H2K H8 H H 0 15.323 -7.219 12.050 -H2K H6 H H 0 16.345 -9.027 11.666 -H2K H7 H H 0 16.662 -9.204 13.220 -H2K H4 H H 0 18.629 -8.211 12.972 -H2K H5 H H 0 18.364 -8.154 11.391 +H2K N6 N6 N NSP 0 10.438 -5.080 14.367 +H2K C15 C15 C CSP 0 11.173 -4.685 13.586 +H2K C13 C13 C CR6 0 12.106 -4.186 12.593 +H2K N4 N4 N N20 0 13.409 -4.324 12.868 +H2K C12 C12 C CR16 0 14.264 -3.862 11.961 +H2K C14 C14 C CR16 0 11.652 -3.600 11.425 +H2K N5 N5 N N20 0 12.512 -3.135 10.519 +H2K C11 C11 C CR6 0 13.817 -3.289 10.756 +H2K N3 N3 N NH1 0 14.635 -2.751 9.744 +H2K C10 C10 C C 0 15.967 -2.808 9.336 +H2K O2 O2 O O 0 16.342 -1.952 8.541 +H2K N2 N2 N NH1 0 16.751 -3.853 9.782 +H2K C9 C9 C CR6 0 18.099 -4.227 9.552 +H2K C16 C16 C CR16 0 18.930 -3.688 8.578 +H2K C1 C1 C CR6 0 20.221 -4.134 8.471 +H2K CL CL CL CL 0 21.238 -3.464 7.227 +H2K C4 C4 C CR6 0 18.606 -5.193 10.444 +H2K C3 C3 C CR16 0 19.932 -5.622 10.307 +H2K C2 C2 C CR16 0 20.735 -5.091 9.324 +H2K O1 O1 O O 0 17.675 -5.623 11.370 +H2K C5 C5 C CH1 0 17.836 -6.566 12.479 +H2K C8 C8 C CH2 0 16.782 -6.284 13.537 +H2K N1 N1 N N31 0 15.626 -7.092 13.153 +H2K C7 C7 C CH2 0 16.198 -8.340 12.644 +H2K C6 C6 C CH2 0 17.525 -7.989 11.995 +H2K H13 H13 H H 0 15.184 -3.944 12.118 +H2K H14 H14 H H 0 10.725 -3.521 11.266 +H2K H12 H12 H H 0 14.183 -2.216 9.204 +H2K H11 H11 H H 0 16.334 -4.456 10.243 +H2K H15 H15 H H 0 18.604 -3.045 7.982 +H2K H2 H2 H H 0 20.281 -6.271 10.886 +H2K H1 H1 H H 0 21.625 -5.378 9.235 +H2K H3 H3 H H 0 18.749 -6.522 12.869 +H2K H9 H9 H H 0 16.542 -5.331 13.547 +H2K H10 H10 H H 0 17.101 -6.538 14.433 +H2K H8 H8 H H 0 15.174 -7.294 13.859 +H2K H6 H6 H H 0 16.325 -8.974 13.371 +H2K H7 H7 H H 0 15.596 -8.742 11.998 +H2K H4 H4 H H 0 18.236 -8.623 12.285 +H2K H5 H5 H H 0 17.448 -8.017 11.003 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +H2K N6 N(CC[6a]) +H2K C15 C(C[6a]C[6a]N[6a])(N) +H2K C13 C[6a](C[6a]N[6a]H)(N[6a]C[6a])(CN){1|C<3>,1|H<1>} +H2K N4 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|H<1>,1|N<2>,1|N<3>} +H2K C12 C[6a](C[6a]N[6a]N)(N[6a]C[6a])(H){1|C<2>,1|C<3>} +H2K C14 C[6a](C[6a]N[6a]C)(N[6a]C[6a])(H){1|C<3>,1|N<3>} +H2K N5 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<2>,1|H<1>,1|N<2>} +H2K C11 C[6a](C[6a]N[6a]H)(N[6a]C[6a])(NCH){1|C<3>,1|H<1>} +H2K N3 N(C[6a]C[6a]N[6a])(CNO)(H) +H2K C10 C(NC[6a]H)2(O) +H2K O2 O(CNN) +H2K N2 N(C[6a]C[6a]2)(CNO)(H) +H2K C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NCH){1|Cl<1>,1|C<3>,1|H<1>} +H2K C16 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +H2K C1 C[6a](C[6a]C[6a]H)2(Cl){1|C<3>,1|H<1>,1|N<3>} +H2K CL Cl(C[6a]C[6a]2) +H2K C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(OC[5]){1|C<3>,2|H<1>} +H2K C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|Cl<1>,1|C<3>,1|N<3>} +H2K C2 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +H2K O1 O(C[6a]C[6a]2)(C[5]C[5]2H) +H2K C5 C[5](C[5]C[5]HH)(C[5]N[5]HH)(OC[6a])(H){3|H<1>} +H2K C8 C[5](C[5]C[5]HO)(N[5]C[5]H)(H)2{4|H<1>} +H2K N1 N[5](C[5]C[5]HH)2(H){1|O<2>,3|H<1>} +H2K C7 C[5](C[5]C[5]HH)(N[5]C[5]H)(H)2{1|O<2>,3|H<1>} +H2K C6 C[5](C[5]C[5]HO)(C[5]N[5]HH)(H)2{3|H<1>} +H2K H13 H(C[6a]C[6a]N[6a]) +H2K H14 H(C[6a]C[6a]N[6a]) +H2K H12 H(NC[6a]C) +H2K H11 H(NC[6a]C) +H2K H15 H(C[6a]C[6a]2) +H2K H2 H(C[6a]C[6a]2) +H2K H1 H(C[6a]C[6a]2) +H2K H3 H(C[5]C[5]2O) +H2K H9 H(C[5]C[5]N[5]H) +H2K H10 H(C[5]C[5]N[5]H) +H2K H8 H(N[5]C[5]2) +H2K H6 H(C[5]C[5]N[5]H) +H2K H7 H(C[5]C[5]N[5]H) +H2K H4 H(C[5]C[5]2H) +H2K H5 H(C[5]C[5]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -H2K C1 CL SINGLE n 1.740 0.0100 1.740 0.0100 -H2K C10 O2 DOUBLE n 1.225 0.0102 1.225 0.0102 -H2K C16 C1 DOUBLE y 1.378 0.0100 1.378 0.0100 -H2K C9 C16 SINGLE y 1.387 0.0100 1.387 0.0100 -H2K C1 C2 SINGLE y 1.387 0.0115 1.387 0.0115 -H2K C10 N2 SINGLE n 1.371 0.0114 1.371 0.0114 -H2K N3 C10 SINGLE n 1.380 0.0100 1.380 0.0100 -H2K N2 C9 SINGLE n 1.410 0.0100 1.410 0.0100 -H2K C3 C2 DOUBLE y 1.381 0.0100 1.381 0.0100 -H2K C9 C4 DOUBLE y 1.397 0.0100 1.397 0.0100 -H2K C11 N3 SINGLE n 1.404 0.0136 1.404 0.0136 -H2K C4 C3 SINGLE y 1.385 0.0100 1.385 0.0100 -H2K C4 O1 SINGLE n 1.370 0.0110 1.370 0.0110 -H2K N5 C11 DOUBLE y 1.335 0.0160 1.335 0.0160 -H2K C12 C11 SINGLE y 1.405 0.0124 1.405 0.0124 -H2K C14 N5 SINGLE y 1.334 0.0106 1.334 0.0106 -H2K N4 C12 DOUBLE y 1.334 0.0134 1.334 0.0134 -H2K O1 C5 SINGLE n 1.446 0.0176 1.446 0.0176 -H2K C13 C14 DOUBLE y 1.379 0.0115 1.379 0.0115 -H2K C13 N4 SINGLE y 1.324 0.0159 1.324 0.0159 -H2K C15 C13 SINGLE n 1.450 0.0100 1.450 0.0100 -H2K C5 C6 SINGLE n 1.527 0.0200 1.527 0.0200 -H2K C7 C6 SINGLE n 1.513 0.0175 1.513 0.0175 -H2K C5 C8 SINGLE n 1.519 0.0166 1.519 0.0166 -H2K N6 C15 TRIPLE n 1.149 0.0200 1.149 0.0200 -H2K N1 C7 SINGLE n 1.464 0.0100 1.464 0.0100 -H2K C8 N1 SINGLE n 1.466 0.0121 1.466 0.0121 -H2K C12 H13 SINGLE n 1.082 0.0130 0.940 0.0115 -H2K C14 H14 SINGLE n 1.082 0.0130 0.942 0.0200 -H2K N3 H12 SINGLE n 1.016 0.0100 0.887 0.0200 -H2K N2 H11 SINGLE n 1.016 0.0100 0.879 0.0200 -H2K C16 H15 SINGLE n 1.082 0.0130 0.991 0.0200 -H2K C3 H2 SINGLE n 1.082 0.0130 0.939 0.0116 -H2K C2 H1 SINGLE n 1.082 0.0130 0.939 0.0186 -H2K C5 H3 SINGLE n 1.089 0.0100 0.985 0.0119 -H2K C8 H9 SINGLE n 1.089 0.0100 0.981 0.0178 -H2K C8 H10 SINGLE n 1.089 0.0100 0.981 0.0178 -H2K N1 H8 SINGLE n 1.036 0.0160 0.869 0.0200 -H2K C7 H6 SINGLE n 1.089 0.0100 0.985 0.0100 -H2K C7 H7 SINGLE n 1.089 0.0100 0.985 0.0100 -H2K C6 H4 SINGLE n 1.089 0.0100 0.983 0.0160 -H2K C6 H5 SINGLE n 1.089 0.0100 0.983 0.0160 +H2K C1 CL SINGLE n 1.741 0.0100 1.741 0.0100 +H2K C10 O2 DOUBLE n 1.225 0.0119 1.225 0.0119 +H2K C16 C1 DOUBLE y 1.372 0.0120 1.372 0.0120 +H2K C9 C16 SINGLE y 1.387 0.0100 1.387 0.0100 +H2K C1 C2 SINGLE y 1.387 0.0165 1.387 0.0165 +H2K C10 N2 SINGLE n 1.370 0.0123 1.370 0.0123 +H2K N3 C10 SINGLE n 1.382 0.0128 1.382 0.0128 +H2K N2 C9 SINGLE n 1.411 0.0100 1.411 0.0100 +H2K C3 C2 DOUBLE y 1.377 0.0138 1.377 0.0138 +H2K C9 C4 DOUBLE y 1.406 0.0100 1.406 0.0100 +H2K C11 N3 SINGLE n 1.401 0.0100 1.401 0.0100 +H2K C4 C3 SINGLE y 1.395 0.0100 1.395 0.0100 +H2K C4 O1 SINGLE n 1.376 0.0100 1.376 0.0100 +H2K N5 C11 DOUBLE y 1.333 0.0100 1.333 0.0100 +H2K C12 C11 SINGLE y 1.404 0.0100 1.404 0.0100 +H2K C14 N5 SINGLE y 1.334 0.0106 1.334 0.0106 +H2K N4 C12 DOUBLE y 1.328 0.0100 1.328 0.0100 +H2K O1 C5 SINGLE n 1.461 0.0100 1.461 0.0100 +H2K C13 C14 DOUBLE y 1.385 0.0100 1.385 0.0100 +H2K C13 N4 SINGLE y 1.341 0.0100 1.341 0.0100 +H2K C15 C13 SINGLE n 1.451 0.0100 1.451 0.0100 +H2K C5 C6 SINGLE n 1.527 0.0194 1.527 0.0194 +H2K C7 C6 SINGLE n 1.517 0.0200 1.517 0.0200 +H2K C5 C8 SINGLE n 1.520 0.0112 1.520 0.0112 +H2K N6 C15 TRIPLE n 1.143 0.0100 1.143 0.0100 +H2K N1 C7 SINGLE n 1.462 0.0200 1.462 0.0200 +H2K C8 N1 SINGLE n 1.461 0.0193 1.461 0.0193 +H2K C12 H13 SINGLE n 1.085 0.0150 0.938 0.0150 +H2K C14 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +H2K N3 H12 SINGLE n 1.013 0.0120 0.881 0.0200 +H2K N2 H11 SINGLE n 1.013 0.0120 0.874 0.0200 +H2K C16 H15 SINGLE n 1.085 0.0150 0.936 0.0111 +H2K C3 H2 SINGLE n 1.085 0.0150 0.937 0.0114 +H2K C2 H1 SINGLE n 1.085 0.0150 0.939 0.0157 +H2K C5 H3 SINGLE n 1.092 0.0100 0.994 0.0100 +H2K C8 H9 SINGLE n 1.092 0.0100 0.983 0.0138 +H2K C8 H10 SINGLE n 1.092 0.0100 0.983 0.0138 +H2K N1 H8 SINGLE n 1.018 0.0520 0.862 0.0200 +H2K C7 H6 SINGLE n 1.092 0.0100 0.970 0.0200 +H2K C7 H7 SINGLE n 1.092 0.0100 0.970 0.0200 +H2K C6 H4 SINGLE n 1.092 0.0100 0.995 0.0100 +H2K C6 H5 SINGLE n 1.092 0.0100 0.995 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -120,76 +166,77 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -H2K C13 C15 N6 177.968 1.50 -H2K C14 C13 N4 121.374 1.50 -H2K C14 C13 C15 122.666 1.50 -H2K N4 C13 C15 115.960 1.50 -H2K C12 N4 C13 117.909 1.50 -H2K C11 C12 N4 121.142 1.50 -H2K C11 C12 H13 120.043 1.50 -H2K N4 C12 H13 118.815 1.50 -H2K N5 C14 C13 121.347 1.50 -H2K N5 C14 H14 118.837 1.50 -H2K C13 C14 H14 119.816 1.50 -H2K C11 N5 C14 117.424 1.50 -H2K N3 C11 N5 116.269 2.68 -H2K N3 C11 C12 122.926 3.00 -H2K N5 C11 C12 120.804 1.50 -H2K C10 N3 C11 130.315 1.50 -H2K C10 N3 H12 113.872 2.42 -H2K C11 N3 H12 115.813 1.88 -H2K O2 C10 N2 124.116 1.50 -H2K O2 C10 N3 119.569 1.56 -H2K N2 C10 N3 116.314 1.50 -H2K C10 N2 C9 126.462 2.10 -H2K C10 N2 H11 117.019 1.80 -H2K C9 N2 H11 116.520 1.72 -H2K C16 C9 N2 121.563 3.00 -H2K C16 C9 C4 120.422 1.59 -H2K N2 C9 C4 118.014 2.41 -H2K C1 C16 C9 119.604 1.50 -H2K C1 C16 H15 120.334 1.50 -H2K C9 C16 H15 120.062 1.50 -H2K CL C1 C16 118.783 1.50 -H2K CL C1 C2 119.397 1.50 -H2K C16 C1 C2 121.820 1.50 -H2K C9 C4 C3 118.949 1.50 -H2K C9 C4 O1 119.331 2.24 -H2K C3 C4 O1 121.720 3.00 -H2K C2 C3 C4 119.861 1.50 -H2K C2 C3 H2 119.957 1.50 -H2K C4 C3 H2 120.182 1.50 -H2K C1 C2 C3 119.334 1.50 -H2K C1 C2 H1 120.415 1.50 -H2K C3 C2 H1 120.260 1.50 -H2K C4 O1 C5 118.287 1.70 -H2K O1 C5 C6 108.459 2.51 -H2K O1 C5 C8 109.403 2.79 -H2K O1 C5 H3 110.694 1.50 -H2K C6 C5 C8 103.389 1.50 -H2K C6 C5 H3 111.076 1.50 -H2K C8 C5 H3 110.749 1.50 -H2K C5 C8 N1 103.104 2.01 -H2K C5 C8 H9 111.050 1.50 -H2K C5 C8 H10 111.050 1.50 -H2K N1 C8 H9 110.393 1.50 -H2K N1 C8 H10 110.393 1.50 -H2K H9 C8 H10 109.055 1.50 -H2K C7 N1 C8 103.992 1.50 -H2K C7 N1 H8 107.704 1.80 -H2K C8 N1 H8 107.738 2.27 -H2K C6 C7 N1 106.151 1.55 -H2K C6 C7 H6 111.137 1.50 -H2K C6 C7 H7 111.137 1.50 -H2K N1 C7 H6 110.395 1.50 -H2K N1 C7 H7 110.395 1.50 -H2K H6 C7 H7 108.731 1.50 -H2K C5 C6 C7 103.603 1.50 -H2K C5 C6 H4 110.947 1.50 -H2K C5 C6 H5 110.947 1.50 -H2K C7 C6 H4 110.776 1.50 -H2K C7 C6 H5 110.776 1.50 -H2K H4 C6 H5 109.400 1.57 +H2K C13 C15 N6 180.000 3.00 +H2K C14 C13 N4 122.970 1.50 +H2K C14 C13 C15 120.591 1.50 +H2K N4 C13 C15 116.440 1.50 +H2K C12 N4 C13 116.668 2.25 +H2K C11 C12 N4 120.873 1.50 +H2K C11 C12 H13 119.503 1.50 +H2K N4 C12 H13 119.624 1.50 +H2K N5 C14 C13 121.144 1.50 +H2K N5 C14 H14 119.072 1.50 +H2K C13 C14 H14 119.784 1.50 +H2K C11 N5 C14 117.499 2.11 +H2K N3 C11 N5 114.525 3.00 +H2K N3 C11 C12 124.628 1.50 +H2K N5 C11 C12 120.846 1.50 +H2K C10 N3 C11 129.766 3.00 +H2K C10 N3 H12 114.139 3.00 +H2K C11 N3 H12 116.095 3.00 +H2K O2 C10 N2 124.153 1.50 +H2K O2 C10 N3 119.550 2.73 +H2K N2 C10 N3 116.297 1.50 +H2K C10 N2 C9 127.425 3.00 +H2K C10 N2 H11 116.820 3.00 +H2K C9 N2 H11 115.740 3.00 +H2K C16 C9 N2 121.605 3.00 +H2K C16 C9 C4 120.282 2.95 +H2K N2 C9 C4 118.113 3.00 +H2K C1 C16 C9 119.312 1.50 +H2K C1 C16 H15 120.507 1.50 +H2K C9 C16 H15 120.181 1.50 +H2K CL C1 C16 118.682 1.50 +H2K CL C1 C2 119.336 1.50 +H2K C16 C1 C2 121.982 1.50 +H2K C9 C4 C3 119.034 2.05 +H2K C9 C4 O1 119.426 3.00 +H2K C3 C4 O1 121.539 3.00 +H2K C2 C3 C4 119.933 1.50 +H2K C2 C3 H2 119.986 1.50 +H2K C4 C3 H2 120.081 1.50 +H2K C1 C2 C3 119.457 1.50 +H2K C1 C2 H1 120.353 1.50 +H2K C3 C2 H1 120.190 1.50 +H2K C4 O1 C5 118.178 3.00 +H2K O1 C5 C6 109.074 3.00 +H2K O1 C5 C8 109.601 3.00 +H2K O1 C5 H3 111.694 1.50 +H2K C6 C5 C8 103.221 1.50 +H2K C6 C5 H3 111.013 3.00 +H2K C8 C5 H3 111.123 1.68 +H2K C5 C8 N1 103.539 3.00 +H2K C5 C8 H9 111.119 1.50 +H2K C5 C8 H10 111.119 1.50 +H2K N1 C8 H9 110.448 1.50 +H2K N1 C8 H10 110.448 1.50 +H2K H9 C8 H10 109.026 1.64 +H2K C7 N1 C8 103.977 1.50 +H2K C7 N1 H8 106.853 3.00 +H2K C8 N1 H8 109.264 3.00 +H2K C6 C7 N1 106.112 3.00 +H2K C6 C7 H6 111.142 1.50 +H2K C6 C7 H7 111.142 1.50 +H2K N1 C7 H6 110.479 1.50 +H2K N1 C7 H7 110.479 1.50 +H2K H6 C7 H7 108.734 1.82 +H2K C5 C6 C7 103.532 1.50 +H2K C5 C6 H4 110.924 1.50 +H2K C5 C6 H5 110.924 1.50 +H2K C7 C6 H4 110.795 1.50 +H2K C7 C6 H5 110.795 1.50 +H2K H4 C6 H5 109.429 1.67 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -200,30 +247,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -H2K sp2_sp2_9 C16 C9 N2 C10 180.000 5.0 2 -H2K const_16 C1 C16 C9 N2 180.000 10.0 2 -H2K const_38 O1 C4 C9 N2 0.000 10.0 2 -H2K const_21 CL C1 C16 C9 180.000 10.0 2 -H2K const_25 CL C1 C2 C3 180.000 10.0 2 -H2K const_32 C2 C3 C4 O1 180.000 10.0 2 -H2K sp2_sp2_17 C9 C4 O1 C5 180.000 5.0 2 -H2K const_27 C1 C2 C3 C4 0.000 10.0 2 -H2K sp3_sp3_31 C6 C5 O1 C4 180.000 10.0 3 -H2K other_tor_1 N6 C15 C13 C14 90.000 10.0 1 -H2K sp3_sp3_37 O1 C5 C8 N1 60.000 10.0 3 -H2K sp3_sp3_4 O1 C5 C6 C7 -60.000 10.0 3 -H2K sp3_sp3_25 C5 C8 N1 C7 -60.000 10.0 3 -H2K sp3_sp3_19 C6 C7 N1 C8 60.000 10.0 3 -H2K sp3_sp3_10 C5 C6 C7 N1 -60.000 10.0 3 -H2K const_40 C15 C13 N4 C12 180.000 10.0 2 -H2K const_sp2_sp2_3 C15 C13 C14 N5 180.000 5.0 2 -H2K const_13 C11 C12 N4 C13 0.000 10.0 2 -H2K const_11 N3 C11 C12 N4 180.000 10.0 2 -H2K const_sp2_sp2_5 C13 C14 N5 C11 0.000 5.0 2 -H2K const_sp2_sp2_8 N3 C11 N5 C14 180.000 5.0 2 -H2K sp2_sp2_15 N5 C11 N3 C10 0.000 5.0 2 -H2K sp2_sp2_7 O2 C10 N3 C11 0.000 5.0 2 -H2K sp2_sp2_3 O2 C10 N2 C9 0.000 5.0 2 +H2K sp2_sp2_1 C16 C9 N2 C10 180.000 5.0 2 +H2K const_0 C1 C16 C9 N2 180.000 0.0 1 +H2K const_1 O1 C4 C9 N2 0.000 0.0 1 +H2K const_2 CL C1 C16 C9 180.000 0.0 1 +H2K const_3 CL C1 C2 C3 180.000 0.0 1 +H2K const_4 C2 C3 C4 O1 180.000 0.0 1 +H2K sp2_sp2_2 C9 C4 O1 C5 180.000 5.0 2 +H2K const_5 C1 C2 C3 C4 0.000 0.0 1 +H2K sp2_sp3_1 C6 C5 O1 C4 180.000 20.0 3 +H2K sp3_sp3_1 O1 C5 C8 N1 60.000 10.0 3 +H2K sp3_sp3_2 O1 C5 C6 C7 -60.000 10.0 3 +H2K sp3_sp3_3 C5 C8 N1 C7 -60.000 10.0 3 +H2K sp3_sp3_4 C6 C7 N1 C8 60.000 10.0 3 +H2K sp3_sp3_5 C5 C6 C7 N1 -60.000 10.0 3 +H2K const_6 C15 C13 N4 C12 180.000 0.0 1 +H2K const_7 C15 C13 C14 N5 180.000 0.0 1 +H2K const_8 C11 C12 N4 C13 0.000 0.0 1 +H2K const_9 N3 C11 C12 N4 180.000 0.0 1 +H2K const_10 C13 C14 N5 C11 0.000 0.0 1 +H2K const_11 N3 C11 N5 C14 180.000 0.0 1 +H2K sp2_sp2_3 N5 C11 N3 C10 0.000 5.0 2 +H2K sp2_sp2_4 O2 C10 N3 C11 0.000 5.0 2 +H2K sp2_sp2_5 O2 C10 N2 C9 0.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -232,66 +279,92 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -H2K chir_1 C5 O1 C8 C6 negative -H2K chir_2 N1 C8 C7 H8 both +H2K chir_1 C5 O1 C8 C6 negative +H2K chir_2 N1 C8 C7 H8 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -H2K plan-1 C1 0.020 -H2K plan-1 C16 0.020 -H2K plan-1 C2 0.020 -H2K plan-1 C3 0.020 -H2K plan-1 C4 0.020 -H2K plan-1 C9 0.020 -H2K plan-1 CL 0.020 -H2K plan-1 H1 0.020 -H2K plan-1 H15 0.020 -H2K plan-1 H2 0.020 -H2K plan-1 N2 0.020 -H2K plan-1 O1 0.020 -H2K plan-2 C11 0.020 -H2K plan-2 C12 0.020 -H2K plan-2 C13 0.020 -H2K plan-2 C14 0.020 -H2K plan-2 C15 0.020 -H2K plan-2 H13 0.020 -H2K plan-2 H14 0.020 -H2K plan-2 N3 0.020 -H2K plan-2 N4 0.020 -H2K plan-2 N5 0.020 -H2K plan-3 C10 0.020 -H2K plan-3 C11 0.020 -H2K plan-3 H12 0.020 -H2K plan-3 N3 0.020 -H2K plan-4 C10 0.020 -H2K plan-4 N2 0.020 -H2K plan-4 N3 0.020 -H2K plan-4 O2 0.020 -H2K plan-5 C10 0.020 -H2K plan-5 C9 0.020 -H2K plan-5 H11 0.020 -H2K plan-5 N2 0.020 +H2K plan-1 C1 0.020 +H2K plan-1 C16 0.020 +H2K plan-1 C2 0.020 +H2K plan-1 C3 0.020 +H2K plan-1 C4 0.020 +H2K plan-1 C9 0.020 +H2K plan-1 CL 0.020 +H2K plan-1 H1 0.020 +H2K plan-1 H15 0.020 +H2K plan-1 H2 0.020 +H2K plan-1 N2 0.020 +H2K plan-1 O1 0.020 +H2K plan-2 C11 0.020 +H2K plan-2 C12 0.020 +H2K plan-2 C13 0.020 +H2K plan-2 C14 0.020 +H2K plan-2 C15 0.020 +H2K plan-2 H13 0.020 +H2K plan-2 H14 0.020 +H2K plan-2 N3 0.020 +H2K plan-2 N4 0.020 +H2K plan-2 N5 0.020 +H2K plan-3 C10 0.020 +H2K plan-3 C11 0.020 +H2K plan-3 H12 0.020 +H2K plan-3 N3 0.020 +H2K plan-4 C10 0.020 +H2K plan-4 N2 0.020 +H2K plan-4 N3 0.020 +H2K plan-4 O2 0.020 +H2K plan-5 C10 0.020 +H2K plan-5 C9 0.020 +H2K plan-5 H11 0.020 +H2K plan-5 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +H2K ring-1 C9 YES +H2K ring-1 C16 YES +H2K ring-1 C1 YES +H2K ring-1 C4 YES +H2K ring-1 C3 YES +H2K ring-1 C2 YES +H2K ring-2 C5 NO +H2K ring-2 C8 NO +H2K ring-2 N1 NO +H2K ring-2 C7 NO +H2K ring-2 C6 NO +H2K ring-3 C13 YES +H2K ring-3 N4 YES +H2K ring-3 C12 YES +H2K ring-3 C14 YES +H2K ring-3 N5 YES +H2K ring-3 C11 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -H2K SMILES ACDLabs 12.01 N#Cc1ncc(nc1)NC(=O)Nc3cc(Cl)ccc3OC2CCNC2 -H2K InChI InChI 1.03 InChI=1S/C16H15ClN6O2/c17-10-1-2-14(25-12-3-4-19-8-12)13(5-10)22-16(24)23-15-9-20-11(6-18)7-21-15/h1-2,5,7,9,12,19H,3-4,8H2,(H2,21,22,23,24)/t12-/m1/s1 -H2K InChIKey InChI 1.03 XWBVWQBBHHJLKT-GFCCVEGCSA-N -H2K SMILES_CANONICAL CACTVS 3.370 Clc1ccc(O[C@@H]2CCNC2)c(NC(=O)Nc3cnc(cn3)C#N)c1 -H2K SMILES CACTVS 3.370 Clc1ccc(O[CH]2CCNC2)c(NC(=O)Nc3cnc(cn3)C#N)c1 -H2K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(c(cc1Cl)NC(=O)Nc2cnc(cn2)C#N)O[C@@H]3CCNC3 -H2K SMILES "OpenEye OEToolkits" 1.7.6 c1cc(c(cc1Cl)NC(=O)Nc2cnc(cn2)C#N)OC3CCNC3 +H2K SMILES ACDLabs 12.01 "N#Cc1ncc(nc1)NC(=O)Nc3cc(Cl)ccc3OC2CCNC2" +H2K InChI InChI 1.03 "InChI=1S/C16H15ClN6O2/c17-10-1-2-14(25-12-3-4-19-8-12)13(5-10)22-16(24)23-15-9-20-11(6-18)7-21-15/h1-2,5,7,9,12,19H,3-4,8H2,(H2,21,22,23,24)/t12-/m1/s1" +H2K InChIKey InChI 1.03 XWBVWQBBHHJLKT-GFCCVEGCSA-N +H2K SMILES_CANONICAL CACTVS 3.370 "Clc1ccc(O[C@@H]2CCNC2)c(NC(=O)Nc3cnc(cn3)C#N)c1" +H2K SMILES CACTVS 3.370 "Clc1ccc(O[CH]2CCNC2)c(NC(=O)Nc3cnc(cn3)C#N)c1" +H2K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1Cl)NC(=O)Nc2cnc(cn2)C#N)O[C@@H]3CCNC3" +H2K SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1Cl)NC(=O)Nc2cnc(cn2)C#N)OC3CCNC3" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -H2K acedrg 243 "dictionary generator" -H2K acedrg_database 11 "data source" -H2K rdkit 2017.03.2 "Chemoinformatics tool" -H2K refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H2K acedrg 326 "dictionary generator" +H2K acedrg_database 12 "data source" +H2K rdkit 2023.03.3 "Chemoinformatics tool" +H2K servalcat 0.4.120 'optimization tool' diff --git a/h/H2Q.cif b/h/H2Q.cif index 73669ab9d..c1b6fcf8e 100644 --- a/h/H2Q.cif +++ b/h/H2Q.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,137 +7,197 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -H2Q H2Q (2~{R})-4-[6-[4-[1-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide NON-POLYMER 53 30 . -# +H2Q H2Q "(2~{R})-4-[6-[4-[1-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide" NON-POLYMER 53 30 . + data_comp_H2Q -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -H2Q N1 N NT 0 3.177 -0.071 66.893 -H2Q C4 C CR55 0 2.142 -0.054 67.816 -H2Q C5 C CR15 0 0.948 -0.059 67.115 -H2Q C6 C CR5 0 1.273 -0.081 65.720 -H2Q C7 C CSP 0 0.353 -0.095 64.636 -H2Q C8 C CSP 0 -0.578 -0.536 63.781 -H2Q C10 C CSP 0 -1.667 -1.924 61.839 -H2Q C13 C CH2 0 -3.626 -2.400 60.339 -H2Q C15 C CR15 0 2.681 -0.092 65.596 -H2Q C17 C CH3 0 7.666 0.105 71.514 -H2Q O5 O O 0 8.387 2.776 70.413 -H2Q S S S3 0 7.536 2.799 71.577 -H2Q O O O 0 8.166 2.881 72.871 -H2Q C19 C CH3 0 6.382 4.110 71.420 -H2Q C C CT 0 6.628 1.235 71.557 -H2Q C18 C C 0 5.787 1.110 72.844 -H2Q O4 O O 0 4.562 1.005 72.796 -H2Q N2 N NH1 0 6.449 1.125 73.993 -H2Q O3 O OH1 0 5.769 0.965 75.195 -H2Q C1 C CH2 0 5.773 1.164 70.264 -H2Q C2 C CH2 0 5.152 -0.193 69.921 -H2Q N N NR5 0 4.122 -0.103 68.895 -H2Q C16 C CR5 0 4.380 -0.071 67.583 -H2Q O2 O O 0 5.464 -0.043 67.017 -H2Q C3 C CH2 0 2.704 -0.035 69.206 -H2Q C9 C CSP 0 -1.119 -1.319 62.723 -H2Q C11 C CT 0 -2.248 -2.748 60.798 -H2Q C14 C CH2 0 -2.458 -2.135 59.454 -H2Q C12 C CH2 0 -1.894 -4.199 60.905 -H2Q O1 O OH1 0 -2.499 -4.775 62.055 -H2Q H6 H H 0 0.083 -0.049 67.488 -H2Q H10 H H 0 -4.225 -3.135 60.094 -H2Q H11 H H 0 -4.066 -1.631 60.756 -H2Q H14 H H 0 3.195 -0.106 64.806 -H2Q H17 H H 0 8.044 0.044 70.619 -H2Q H16 H H 0 7.241 -0.740 71.743 -H2Q H15 H H 0 8.377 0.288 72.152 -H2Q H21 H H 0 5.498 3.785 71.650 -H2Q H20 H H 0 6.387 4.431 70.505 -H2Q H22 H H 0 6.634 4.829 72.021 -H2Q H18 H H 0 7.318 1.231 74.048 -H2Q H19 H H 0 5.711 0.115 75.359 -H2Q H1 H H 0 6.340 1.439 69.515 -H2Q H H H 0 5.054 1.825 70.342 -H2Q H3 H H 0 4.761 -0.586 70.722 -H2Q H2 H H 0 5.851 -0.796 69.605 -H2Q H4 H H 0 2.414 -0.808 69.731 -H2Q H5 H H 0 2.481 0.791 69.682 -H2Q H13 H H 0 -2.184 -1.203 59.329 -H2Q H12 H H 0 -2.343 -2.707 58.668 -H2Q H8 H H 0 -0.920 -4.294 60.963 -H2Q H7 H H 0 -2.200 -4.670 60.099 -H2Q H9 H H 0 -3.260 -5.071 61.825 +H2Q N1 N1 N NH0 0 3.014 0.301 66.844 +H2Q C4 C1 C CR55 0 1.949 0.169 67.721 +H2Q C5 C2 C CR15 0 0.846 -0.232 66.997 +H2Q C6 C3 C CR5 0 1.226 -0.341 65.655 +H2Q C7 C4 C CSP 0 0.411 -0.750 64.559 +H2Q C8 C5 C CSP 0 -0.216 -1.211 63.637 +H2Q C10 C6 C CSP 0 -1.397 -2.450 61.708 +H2Q C13 C7 C CH2 0 -2.924 -2.507 59.736 +H2Q C15 C8 C CR15 0 2.581 -0.014 65.570 +H2Q C17 C9 C CH3 0 7.759 0.463 71.234 +H2Q O5 O1 O O 0 7.985 3.472 70.591 +H2Q S S1 S S3 0 7.381 3.074 71.832 +H2Q O O2 O O 0 8.288 2.921 72.936 +H2Q C19 C10 C CH3 0 6.204 4.296 72.286 +H2Q C C11 C CT 0 6.591 1.447 71.571 +H2Q C18 C12 C C 0 5.931 1.049 72.910 +H2Q O4 O3 O O 0 4.716 0.873 72.983 +H2Q N2 N2 N NH1 0 6.690 0.957 73.999 +H2Q O3 O4 O OH1 0 6.146 0.475 75.185 +H2Q C1 C13 C CH2 0 5.593 1.533 70.370 +H2Q C2 C14 C CH2 0 4.902 0.259 69.854 +H2Q N N3 N NH0 0 3.888 0.492 68.827 +H2Q C16 C15 C CR5 0 4.171 0.689 67.500 +H2Q O2 O5 O O 0 5.247 0.964 66.995 +H2Q C3 C16 C CH2 0 2.444 0.510 69.082 +H2Q C9 C17 C CSP 0 -0.868 -1.838 62.599 +H2Q C11 C18 C CT 0 -2.001 -3.233 60.652 +H2Q C14 C19 C CH2 0 -1.570 -2.906 59.264 +H2Q C12 C20 C CH2 0 -2.295 -4.650 61.065 +H2Q O1 O6 O OH1 0 -3.320 -4.670 62.046 +H2Q H6 H6 H H 0 -0.019 -0.399 67.333 +H2Q H10 H10 H H 0 -3.694 -2.996 59.379 +H2Q H11 H11 H H 0 -3.084 -1.558 59.911 +H2Q H14 H14 H H 0 3.118 -0.008 64.794 +H2Q H17 H17 H H 0 8.164 0.709 70.384 +H2Q H16 H16 H H 0 7.423 -0.447 71.183 +H2Q H15 H15 H H 0 8.437 0.506 71.929 +H2Q H21 H21 H H 0 5.716 3.995 73.069 +H2Q H20 H20 H H 0 5.587 4.435 71.550 +H2Q H22 H22 H H 0 6.664 5.125 72.487 +H2Q H18 H18 H H 0 7.530 1.215 74.040 +H2Q H19 H19 H H 0 6.071 -0.391 75.126 +H2Q H1 H1 H H 0 4.888 2.173 70.622 +H2Q H H H H 0 6.075 1.943 69.614 +H2Q H3 H3 H H 0 5.577 -0.346 69.482 +H2Q H2 H2 H H 0 4.494 -0.214 70.607 +H2Q H4 H4 H H 0 2.184 -0.159 69.741 +H2Q H5 H5 H H 0 2.141 1.390 69.369 +H2Q H13 H13 H H 0 -1.510 -3.641 58.618 +H2Q H12 H12 H H 0 -0.901 -2.201 59.150 +H2Q H8 H8 H H 0 -2.577 -5.176 60.284 +H2Q H7 H7 H H 0 -1.480 -5.056 61.432 +H2Q H9 H9 H H 0 -3.456 -5.482 62.254 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +H2Q N1 N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]N[5]O){1|C<2>,1|C<4>,3|H<1>} +H2Q C4 C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]N[5]HH){1|C<2>,1|C<4>,1|H<1>,1|O<1>} +H2Q C5 C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,3|H<1>} +H2Q C6 C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(CC){1|C<3>,1|C<4>} +H2Q C7 C(C[5a]C[5a]2)(CC) +H2Q C8 C(CC[5a])(CC) +H2Q C10 C(C[3]C[3]2C)(CC) +H2Q C13 C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2 +H2Q C15 C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>} +H2Q C17 C(CCCS)(H)3 +H2Q O5 O(SCCO) +H2Q S S(CC3)(CH3)(O)2 +H2Q O O(SCCO) +H2Q C19 C(SCOO)(H)3 +H2Q C C(CCHH)(SCOO)(CH3)(CNO) +H2Q C18 C(CCCS)(NHO)(O) +H2Q O4 O(CCN) +H2Q N2 N(CCO)(OH)(H) +H2Q O3 O(NCH)(H) +H2Q C1 C(CN[5]HH)(CCCS)(H)2 +H2Q C2 C(N[5]C[5]2)(CCHH)(H)2 +H2Q N N[5](C[5]C[5,5a]HH)(C[5]N[5,5a]O)(CCHH){2|C<3>} +H2Q C16 C[5](N[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O){2|C<3>,3|H<1>} +H2Q O2 O(C[5]N[5,5a]N[5]) +H2Q C3 C[5](C[5,5a]N[5,5a]C[5a])(N[5]C[5]C)(H)2{1|H<1>,1|O<1>,2|C<3>} +H2Q C9 C(CC[3])(CC) +H2Q C11 C[3](C[3]C[3]HH)2(CHHO)(CC) +H2Q C14 C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2 +H2Q C12 C(C[3]C[3]2C)(OH)(H)2 +H2Q O1 O(CC[3]HH)(H) +H2Q H6 H(C[5a]C[5,5a]C[5a]) +H2Q H10 H(C[3]C[3]2H) +H2Q H11 H(C[3]C[3]2H) +H2Q H14 H(C[5a]N[5,5a]C[5a]) +H2Q H17 H(CCHH) +H2Q H16 H(CCHH) +H2Q H15 H(CCHH) +H2Q H21 H(CHHS) +H2Q H20 H(CHHS) +H2Q H22 H(CHHS) +H2Q H18 H(NCO) +H2Q H19 H(ON) +H2Q H1 H(CCCH) +H2Q H H(CCCH) +H2Q H3 H(CN[5]CH) +H2Q H2 H(CN[5]CH) +H2Q H4 H(C[5]C[5,5a]N[5]H) +H2Q H5 H(C[5]C[5,5a]N[5]H) +H2Q H13 H(C[3]C[3]2H) +H2Q H12 H(C[3]C[3]2H) +H2Q H8 H(CC[3]HO) +H2Q H7 H(CC[3]HO) +H2Q H9 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -H2Q C11 C14 SINGLE n 1.493 0.0187 1.493 0.0187 -H2Q C13 C14 SINGLE n 1.490 0.0185 1.490 0.0185 -H2Q C12 O1 SINGLE n 1.419 0.0200 1.419 0.0200 -H2Q C11 C12 SINGLE n 1.498 0.0115 1.498 0.0115 -H2Q C13 C11 SINGLE n 1.493 0.0187 1.493 0.0187 -H2Q C10 C11 SINGLE n 1.450 0.0100 1.450 0.0100 -H2Q C10 C9 TRIPLE n 1.200 0.0200 1.200 0.0200 -H2Q C8 C9 SINGLE n 1.373 0.0100 1.373 0.0100 -H2Q C7 C8 TRIPLE n 1.214 0.0200 1.214 0.0200 -H2Q C6 C7 SINGLE n 1.421 0.0102 1.421 0.0102 -H2Q C6 C15 DOUBLE y 1.417 0.0200 1.417 0.0200 -H2Q N1 C15 SINGLE y 1.396 0.0141 1.396 0.0141 -H2Q C5 C6 SINGLE y 1.417 0.0200 1.417 0.0200 -H2Q N1 C16 SINGLE n 1.389 0.0194 1.389 0.0194 -H2Q N1 C4 SINGLE y 1.398 0.0140 1.398 0.0140 -H2Q C4 C5 DOUBLE y 1.375 0.0191 1.375 0.0191 -H2Q C16 O2 DOUBLE n 1.222 0.0118 1.222 0.0118 -H2Q N C16 SINGLE n 1.321 0.0200 1.321 0.0200 -H2Q C4 C3 SINGLE n 1.502 0.0125 1.502 0.0125 -H2Q N C3 SINGLE n 1.450 0.0107 1.450 0.0107 -H2Q C2 N SINGLE n 1.455 0.0100 1.455 0.0100 -H2Q C1 C2 SINGLE n 1.519 0.0199 1.519 0.0199 -H2Q C C1 SINGLE n 1.545 0.0100 1.545 0.0100 -H2Q O5 S DOUBLE n 1.441 0.0100 1.441 0.0100 -H2Q C17 C SINGLE n 1.529 0.0127 1.529 0.0127 -H2Q S C SINGLE n 1.796 0.0200 1.796 0.0200 -H2Q C C18 SINGLE n 1.533 0.0115 1.533 0.0115 -H2Q S C19 SINGLE n 1.753 0.0100 1.753 0.0100 -H2Q S O DOUBLE n 1.441 0.0100 1.441 0.0100 -H2Q C18 O4 DOUBLE n 1.229 0.0102 1.229 0.0102 -H2Q C18 N2 SINGLE n 1.322 0.0100 1.322 0.0100 -H2Q N2 O3 SINGLE n 1.389 0.0110 1.389 0.0110 -H2Q C5 H6 SINGLE n 1.082 0.0130 0.942 0.0152 -H2Q C13 H10 SINGLE n 1.089 0.0100 0.979 0.0136 -H2Q C13 H11 SINGLE n 1.089 0.0100 0.979 0.0136 -H2Q C15 H14 SINGLE n 1.082 0.0130 0.943 0.0185 -H2Q C17 H17 SINGLE n 1.089 0.0100 0.973 0.0141 -H2Q C17 H16 SINGLE n 1.089 0.0100 0.973 0.0141 -H2Q C17 H15 SINGLE n 1.089 0.0100 0.973 0.0141 -H2Q C19 H21 SINGLE n 1.089 0.0100 0.970 0.0152 -H2Q C19 H20 SINGLE n 1.089 0.0100 0.970 0.0152 -H2Q C19 H22 SINGLE n 1.089 0.0100 0.970 0.0152 -H2Q N2 H18 SINGLE n 1.016 0.0100 0.875 0.0200 -H2Q O3 H19 SINGLE n 0.970 0.0120 0.867 0.0200 -H2Q C1 H1 SINGLE n 1.089 0.0100 0.980 0.0160 -H2Q C1 H SINGLE n 1.089 0.0100 0.980 0.0160 -H2Q C2 H3 SINGLE n 1.089 0.0100 0.976 0.0150 -H2Q C2 H2 SINGLE n 1.089 0.0100 0.976 0.0150 -H2Q C3 H4 SINGLE n 1.089 0.0100 0.979 0.0147 -H2Q C3 H5 SINGLE n 1.089 0.0100 0.979 0.0147 -H2Q C14 H13 SINGLE n 1.089 0.0100 0.979 0.0136 -H2Q C14 H12 SINGLE n 1.089 0.0100 0.979 0.0136 -H2Q C12 H8 SINGLE n 1.089 0.0100 0.981 0.0167 -H2Q C12 H7 SINGLE n 1.089 0.0100 0.981 0.0167 -H2Q O1 H9 SINGLE n 0.970 0.0120 0.848 0.0200 +H2Q C11 C14 SINGLE n 1.488 0.0100 1.488 0.0100 +H2Q C13 C14 SINGLE n 1.487 0.0200 1.487 0.0200 +H2Q C12 O1 SINGLE n 1.419 0.0200 1.419 0.0200 +H2Q C11 C12 SINGLE n 1.500 0.0132 1.500 0.0132 +H2Q C13 C11 SINGLE n 1.488 0.0100 1.488 0.0100 +H2Q C10 C11 SINGLE n 1.447 0.0100 1.447 0.0100 +H2Q C10 C9 TRIPLE n 1.204 0.0200 1.204 0.0200 +H2Q C8 C9 SINGLE n 1.377 0.0100 1.377 0.0100 +H2Q C7 C8 TRIPLE n 1.206 0.0100 1.206 0.0100 +H2Q C6 C7 SINGLE n 1.427 0.0114 1.427 0.0114 +H2Q C6 C15 DOUBLE y 1.394 0.0166 1.394 0.0166 +H2Q N1 C15 SINGLE y 1.386 0.0170 1.386 0.0170 +H2Q C5 C6 SINGLE y 1.394 0.0166 1.394 0.0166 +H2Q N1 C16 SINGLE n 1.390 0.0200 1.390 0.0200 +H2Q N1 C4 SINGLE y 1.392 0.0200 1.392 0.0200 +H2Q C4 C5 DOUBLE y 1.379 0.0200 1.379 0.0200 +H2Q C16 O2 DOUBLE n 1.217 0.0148 1.217 0.0148 +H2Q N C16 SINGLE n 1.365 0.0198 1.365 0.0198 +H2Q C4 C3 SINGLE n 1.488 0.0100 1.488 0.0100 +H2Q N C3 SINGLE n 1.461 0.0152 1.461 0.0152 +H2Q C2 N SINGLE n 1.458 0.0101 1.458 0.0101 +H2Q C1 C2 SINGLE n 1.525 0.0142 1.525 0.0142 +H2Q C C1 SINGLE n 1.540 0.0124 1.540 0.0124 +H2Q O5 S DOUBLE n 1.435 0.0100 1.435 0.0100 +H2Q C17 C SINGLE n 1.525 0.0190 1.525 0.0190 +H2Q S C SINGLE n 1.790 0.0200 1.790 0.0200 +H2Q C C18 SINGLE n 1.532 0.0100 1.532 0.0100 +H2Q S C19 SINGLE n 1.755 0.0100 1.755 0.0100 +H2Q S O DOUBLE n 1.435 0.0100 1.435 0.0100 +H2Q C18 O4 DOUBLE n 1.221 0.0185 1.221 0.0185 +H2Q C18 N2 SINGLE n 1.322 0.0117 1.322 0.0117 +H2Q N2 O3 SINGLE n 1.389 0.0140 1.389 0.0140 +H2Q C5 H6 SINGLE n 1.085 0.0150 0.943 0.0164 +H2Q C13 H10 SINGLE n 1.092 0.0100 0.979 0.0194 +H2Q C13 H11 SINGLE n 1.092 0.0100 0.979 0.0194 +H2Q C15 H14 SINGLE n 1.085 0.0150 0.943 0.0164 +H2Q C17 H17 SINGLE n 1.092 0.0100 0.972 0.0176 +H2Q C17 H16 SINGLE n 1.092 0.0100 0.972 0.0176 +H2Q C17 H15 SINGLE n 1.092 0.0100 0.972 0.0176 +H2Q C19 H21 SINGLE n 1.092 0.0100 0.970 0.0200 +H2Q C19 H20 SINGLE n 1.092 0.0100 0.970 0.0200 +H2Q C19 H22 SINGLE n 1.092 0.0100 0.970 0.0200 +H2Q N2 H18 SINGLE n 1.013 0.0120 0.878 0.0200 +H2Q O3 H19 SINGLE n 0.972 0.0180 0.871 0.0200 +H2Q C1 H1 SINGLE n 1.092 0.0100 0.986 0.0143 +H2Q C1 H SINGLE n 1.092 0.0100 0.986 0.0143 +H2Q C2 H3 SINGLE n 1.092 0.0100 0.979 0.0114 +H2Q C2 H2 SINGLE n 1.092 0.0100 0.979 0.0114 +H2Q C3 H4 SINGLE n 1.092 0.0100 0.974 0.0100 +H2Q C3 H5 SINGLE n 1.092 0.0100 0.974 0.0100 +H2Q C14 H13 SINGLE n 1.092 0.0100 0.979 0.0194 +H2Q C14 H12 SINGLE n 1.092 0.0100 0.979 0.0194 +H2Q C12 H8 SINGLE n 1.092 0.0100 0.981 0.0174 +H2Q C12 H7 SINGLE n 1.092 0.0100 0.981 0.0174 +H2Q O1 H9 SINGLE n 0.972 0.0180 0.849 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -146,105 +205,106 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -H2Q C15 N1 C16 134.194 3.00 -H2Q C15 N1 C4 108.518 2.27 -H2Q C16 N1 C4 109.471 3.00 -H2Q N1 C4 C5 104.897 2.01 -H2Q N1 C4 C3 117.227 3.00 -H2Q C5 C4 C3 137.876 3.00 -H2Q C6 C5 C4 106.004 1.50 -H2Q C6 C5 H6 127.141 1.50 -H2Q C4 C5 H6 126.865 1.50 -H2Q C7 C6 C15 126.797 1.89 -H2Q C7 C6 C5 126.797 1.89 -H2Q C15 C6 C5 106.406 2.27 -H2Q C8 C7 C6 177.524 1.50 -H2Q C9 C8 C7 180.000 3.00 -H2Q C11 C10 C9 176.631 2.32 -H2Q C14 C13 C11 60.077 2.22 -H2Q C14 C13 H10 117.661 1.50 -H2Q C14 C13 H11 117.661 1.50 -H2Q C11 C13 H10 117.750 1.69 -H2Q C11 C13 H11 117.750 1.69 -H2Q H10 C13 H11 114.773 1.50 -H2Q C6 C15 N1 106.616 2.95 -H2Q C6 C15 H14 127.921 1.50 -H2Q N1 C15 H14 125.463 2.15 -H2Q C C17 H17 109.541 1.50 -H2Q C C17 H16 109.541 1.50 -H2Q C C17 H15 109.541 1.50 -H2Q H17 C17 H16 109.433 1.50 -H2Q H17 C17 H15 109.433 1.50 -H2Q H16 C17 H15 109.433 1.50 -H2Q O5 S C 104.582 2.45 -H2Q O5 S C19 108.931 1.50 -H2Q O5 S O 118.392 2.04 -H2Q C S C19 106.430 3.00 -H2Q C S O 104.582 2.45 -H2Q C19 S O 108.931 1.50 -H2Q S C19 H21 109.200 1.50 -H2Q S C19 H20 109.200 1.50 -H2Q S C19 H22 109.200 1.50 -H2Q H21 C19 H20 109.823 1.50 -H2Q H21 C19 H22 109.823 1.50 -H2Q H20 C19 H22 109.823 1.50 -H2Q C1 C C17 108.945 2.34 -H2Q C1 C S 111.256 2.92 -H2Q C1 C C18 110.567 2.56 -H2Q C17 C S 111.256 2.92 -H2Q C17 C C18 109.654 2.46 -H2Q S C C18 111.664 2.75 -H2Q C C18 O4 121.144 1.77 -H2Q C C18 N2 115.756 1.98 -H2Q O4 C18 N2 123.100 1.50 -H2Q C18 N2 O3 120.051 1.50 -H2Q C18 N2 H18 122.120 2.48 -H2Q O3 N2 H18 117.829 2.59 -H2Q N2 O3 H19 108.051 2.18 -H2Q C2 C1 C 111.094 2.85 -H2Q C2 C1 H1 108.993 1.50 -H2Q C2 C1 H 108.993 1.50 -H2Q C C1 H1 108.001 1.50 -H2Q C C1 H 108.001 1.50 -H2Q H1 C1 H 107.715 1.50 -H2Q N C2 C1 112.965 1.50 -H2Q N C2 H3 108.795 1.50 -H2Q N C2 H2 108.795 1.50 -H2Q C1 C2 H3 109.162 1.50 -H2Q C1 C2 H2 109.162 1.50 -H2Q H3 C2 H2 107.877 1.91 -H2Q C16 N C3 112.779 1.67 -H2Q C16 N C2 124.084 1.55 -H2Q C3 N C2 123.137 1.87 -H2Q N1 C16 O2 122.835 3.00 -H2Q N1 C16 N 108.618 1.50 -H2Q O2 C16 N 128.547 1.50 -H2Q C4 C3 N 100.230 1.50 -H2Q C4 C3 H4 111.837 1.50 -H2Q C4 C3 H5 111.837 1.50 -H2Q N C3 H4 111.160 1.50 -H2Q N C3 H5 111.160 1.50 -H2Q H4 C3 H5 109.452 1.50 -H2Q C10 C9 C8 180.000 3.00 -H2Q C14 C11 C12 120.272 3.00 -H2Q C14 C11 C13 60.142 1.50 -H2Q C14 C11 C10 118.441 1.96 -H2Q C12 C11 C13 120.272 3.00 -H2Q C12 C11 C10 114.414 1.50 -H2Q C13 C11 C10 118.441 1.96 -H2Q C11 C14 C13 60.077 2.22 -H2Q C11 C14 H13 117.750 1.69 -H2Q C11 C14 H12 117.750 1.69 -H2Q C13 C14 H13 117.661 1.50 -H2Q C13 C14 H12 117.661 1.50 -H2Q H13 C14 H12 114.773 1.50 -H2Q O1 C12 C11 109.902 2.55 -H2Q O1 C12 H8 109.489 1.50 -H2Q O1 C12 H7 109.489 1.50 -H2Q C11 C12 H8 109.257 1.50 -H2Q C11 C12 H7 109.257 1.50 -H2Q H8 C12 H7 108.095 1.50 -H2Q C12 O1 H9 107.279 2.64 +H2Q C15 N1 C16 138.149 2.24 +H2Q C15 N1 C4 108.843 1.50 +H2Q C16 N1 C4 113.008 3.00 +H2Q N1 C4 C5 108.224 1.53 +H2Q N1 C4 C3 108.292 2.99 +H2Q C5 C4 C3 143.483 1.50 +H2Q C6 C5 C4 108.185 3.00 +H2Q C6 C5 H6 125.138 3.00 +H2Q C4 C5 H6 126.678 1.50 +H2Q C7 C6 C15 126.400 3.00 +H2Q C7 C6 C5 126.400 3.00 +H2Q C15 C6 C5 107.200 1.50 +H2Q C8 C7 C6 180.000 3.00 +H2Q C9 C8 C7 180.000 3.00 +H2Q C11 C10 C9 180.000 3.00 +H2Q C14 C13 C11 59.737 1.50 +H2Q C14 C13 H10 117.665 1.50 +H2Q C14 C13 H11 117.665 1.50 +H2Q C11 C13 H10 117.591 1.50 +H2Q C11 C13 H11 117.591 1.50 +H2Q H10 C13 H11 114.773 1.50 +H2Q C6 C15 N1 107.548 3.00 +H2Q C6 C15 H14 127.109 3.00 +H2Q N1 C15 H14 125.343 3.00 +H2Q C C17 H17 109.546 1.50 +H2Q C C17 H16 109.546 1.50 +H2Q C C17 H15 109.546 1.50 +H2Q H17 C17 H16 109.390 2.48 +H2Q H17 C17 H15 109.390 2.48 +H2Q H16 C17 H15 109.390 2.48 +H2Q O5 S C 104.499 3.00 +H2Q O5 S C19 108.746 1.50 +H2Q O5 S O 118.359 3.00 +H2Q C S C19 106.562 3.00 +H2Q C S O 104.499 3.00 +H2Q C19 S O 108.746 1.50 +H2Q S C19 H21 109.306 1.50 +H2Q S C19 H20 109.306 1.50 +H2Q S C19 H22 109.306 1.50 +H2Q H21 C19 H20 109.689 1.50 +H2Q H21 C19 H22 109.689 1.50 +H2Q H20 C19 H22 109.689 1.50 +H2Q C1 C C17 109.419 3.00 +H2Q C1 C S 110.778 3.00 +H2Q C1 C C18 110.241 3.00 +H2Q C17 C S 110.778 3.00 +H2Q C17 C C18 109.739 3.00 +H2Q S C C18 111.241 3.00 +H2Q C C18 O4 121.138 2.39 +H2Q C C18 N2 115.983 3.00 +H2Q O4 C18 N2 122.879 1.50 +H2Q C18 N2 O3 119.607 1.50 +H2Q C18 N2 H18 122.445 3.00 +H2Q O3 N2 H18 117.948 3.00 +H2Q N2 O3 H19 108.689 1.73 +H2Q C2 C1 C 110.837 3.00 +H2Q C2 C1 H1 108.996 1.50 +H2Q C2 C1 H 108.996 1.50 +H2Q C C1 H1 108.039 1.50 +H2Q C C1 H 108.039 1.50 +H2Q H1 C1 H 107.693 2.03 +H2Q N C2 C1 112.968 1.50 +H2Q N C2 H3 108.897 1.50 +H2Q N C2 H2 108.897 1.50 +H2Q C1 C2 H3 109.131 1.50 +H2Q C1 C2 H2 109.131 1.50 +H2Q H3 C2 H2 107.891 3.00 +H2Q C16 N C3 113.528 1.50 +H2Q C16 N C2 123.688 2.21 +H2Q C3 N C2 122.783 3.00 +H2Q N1 C16 O2 127.257 1.50 +H2Q N1 C16 N 105.764 1.50 +H2Q O2 C16 N 126.978 1.50 +H2Q C4 C3 N 100.274 1.50 +H2Q C4 C3 H4 111.568 1.50 +H2Q C4 C3 H5 111.568 1.50 +H2Q N C3 H4 111.308 1.50 +H2Q N C3 H5 111.308 1.50 +H2Q H4 C3 H5 109.414 1.50 +H2Q C10 C9 C8 180.000 3.00 +H2Q C14 C11 C12 120.201 3.00 +H2Q C14 C11 C13 60.226 1.58 +H2Q C14 C11 C10 118.563 3.00 +H2Q C12 C11 C13 120.201 3.00 +H2Q C12 C11 C10 114.111 1.50 +H2Q C13 C11 C10 118.563 3.00 +H2Q C11 C14 C13 59.737 1.50 +H2Q C11 C14 H13 117.591 1.50 +H2Q C11 C14 H12 117.591 1.50 +H2Q C13 C14 H13 117.665 1.50 +H2Q C13 C14 H12 117.665 1.50 +H2Q H13 C14 H12 114.773 1.50 +H2Q O1 C12 C11 109.710 3.00 +H2Q O1 C12 H8 109.549 1.50 +H2Q O1 C12 H7 109.549 1.50 +H2Q C11 C12 H8 109.219 1.50 +H2Q C11 C12 H7 109.219 1.50 +H2Q H8 C12 H7 108.294 1.50 +H2Q C12 O1 H9 107.372 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -255,31 +315,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -H2Q const_17 C5 C4 N1 C15 0.000 10.0 2 -H2Q sp2_sp2_6 N1 C16 N C2 180.000 5.0 2 -H2Q const_sp2_sp2_4 H14 C15 N1 C16 0.000 5.0 2 -H2Q sp3_sp3_79 H20 C19 S O5 60.000 10.0 3 -H2Q sp3_sp3_71 C17 C S O5 180.000 10.0 3 -H2Q sp2_sp3_22 N2 C18 C C1 180.000 10.0 6 -H2Q sp3_sp3_52 S C C1 C2 60.000 10.0 3 -H2Q sp2_sp2_12 O4 C18 N2 H18 180.000 5.0 2 -H2Q sp3_sp3_43 H1 C1 C2 N 60.000 10.0 3 -H2Q const_15 C3 C4 C5 C6 180.000 10.0 2 -H2Q sp2_sp3_9 N1 C4 C3 H5 -120.000 10.0 6 -H2Q sp2_sp3_17 C3 N C2 C1 90.000 10.0 6 -H2Q sp2_sp3_2 C16 N C3 H4 120.000 10.0 6 -H2Q sp2_sp3_6 C2 N C3 H5 60.000 10.0 6 -H2Q sp3_sp3_14 C12 C11 C14 H13 -60.000 10.0 3 -H2Q sp3_sp3_27 C10 C11 C12 H7 -60.000 10.0 3 -H2Q sp3_sp3_21 H7 C12 O1 H9 -60.000 10.0 3 -H2Q const_12 H6 C5 C6 C7 0.000 10.0 2 -H2Q const_18 C5 C4 N1 C16 180.000 10.0 2 -H2Q const_sp2_sp2_8 H14 C15 C6 C7 0.000 5.0 2 -H2Q const_17 C5 C4 N1 C15 0.000 10.0 2 -H2Q other_tor_5 C8 C7 C6 C5 -90.000 10.0 1 -H2Q other_tor_4 C8 C7 C6 C15 90.000 10.0 1 -H2Q sp3_sp3_33 C12 C11 C13 H11 60.000 10.0 3 -H2Q sp3_sp3_61 S C C17 H17 60.000 10.0 3 +H2Q const_0 C5 C4 N1 C15 0.000 0.0 1 +H2Q sp2_sp2_1 O2 C16 N1 C15 0.000 5.0 1 +H2Q const_1 C6 C15 N1 C16 180.000 0.0 1 +H2Q sp3_sp3_1 H21 C19 S O -60.000 10.0 3 +H2Q sp3_sp3_2 C1 C S O5 -60.000 10.0 3 +H2Q sp2_sp3_1 O4 C18 C C1 0.000 20.0 6 +H2Q sp3_sp3_3 C17 C C1 C2 180.000 10.0 3 +H2Q sp2_sp2_2 C C18 N2 O3 180.000 5.0 2 +H2Q sp3_sp3_4 C C1 C2 H3 -60.000 10.0 3 +H2Q const_2 N1 C4 C5 C6 0.000 0.0 1 +H2Q sp2_sp3_2 N1 C4 C3 N 0.000 20.0 6 +H2Q sp2_sp3_3 C16 N C2 H2 30.000 20.0 6 +H2Q sp2_sp2_3 O2 C16 N C2 0.000 5.0 1 +H2Q sp2_sp3_4 C2 N C3 C4 180.000 20.0 6 +H2Q sp3_sp3_5 C12 C11 C14 C13 180.000 10.0 3 +H2Q sp3_sp3_6 C10 C11 C12 O1 60.000 10.0 3 +H2Q sp3_sp3_7 C11 C12 O1 H9 180.000 10.0 3 +H2Q const_3 C4 C5 C6 C7 180.000 0.0 1 +H2Q const_4 N1 C15 C6 C7 180.000 0.0 1 +H2Q sp3_sp3_8 C12 C11 C13 C14 180.000 10.0 3 +H2Q sp3_sp3_9 C1 C C17 H16 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -288,58 +345,80 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -H2Q chir_1 S O5 O C both -H2Q chir_2 C S C18 C1 negative -H2Q chir_3 C11 C12 C10 C14 both +H2Q chir_1 C S C18 C1 negative +H2Q chir_2 S O5 O C both +H2Q chir_3 C11 C12 C10 C14 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -H2Q plan-1 C15 0.020 -H2Q plan-1 C16 0.020 -H2Q plan-1 C3 0.020 -H2Q plan-1 C4 0.020 -H2Q plan-1 C5 0.020 -H2Q plan-1 C6 0.020 -H2Q plan-1 C7 0.020 -H2Q plan-1 H14 0.020 -H2Q plan-1 H6 0.020 -H2Q plan-1 N1 0.020 -H2Q plan-2 C 0.020 -H2Q plan-2 C18 0.020 -H2Q plan-2 N2 0.020 -H2Q plan-2 O4 0.020 -H2Q plan-3 C18 0.020 -H2Q plan-3 H18 0.020 -H2Q plan-3 N2 0.020 -H2Q plan-3 O3 0.020 -H2Q plan-4 C16 0.020 -H2Q plan-4 C2 0.020 -H2Q plan-4 C3 0.020 -H2Q plan-4 N 0.020 -H2Q plan-5 C16 0.020 -H2Q plan-5 N 0.020 -H2Q plan-5 N1 0.020 -H2Q plan-5 O2 0.020 +H2Q plan-1 C15 0.020 +H2Q plan-1 C16 0.020 +H2Q plan-1 C3 0.020 +H2Q plan-1 C4 0.020 +H2Q plan-1 C5 0.020 +H2Q plan-1 C6 0.020 +H2Q plan-1 C7 0.020 +H2Q plan-1 H14 0.020 +H2Q plan-1 H6 0.020 +H2Q plan-1 N1 0.020 +H2Q plan-2 C 0.020 +H2Q plan-2 C18 0.020 +H2Q plan-2 N2 0.020 +H2Q plan-2 O4 0.020 +H2Q plan-3 C18 0.020 +H2Q plan-3 H18 0.020 +H2Q plan-3 N2 0.020 +H2Q plan-3 O3 0.020 +H2Q plan-4 C16 0.020 +H2Q plan-4 C2 0.020 +H2Q plan-4 C3 0.020 +H2Q plan-4 N 0.020 +H2Q plan-5 C16 0.020 +H2Q plan-5 N 0.020 +H2Q plan-5 N1 0.020 +H2Q plan-5 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +H2Q ring-1 N1 NO +H2Q ring-1 C4 NO +H2Q ring-1 N NO +H2Q ring-1 C16 NO +H2Q ring-1 C3 NO +H2Q ring-2 N1 YES +H2Q ring-2 C4 YES +H2Q ring-2 C5 YES +H2Q ring-2 C6 YES +H2Q ring-2 C15 YES +H2Q ring-3 C13 NO +H2Q ring-3 C11 NO +H2Q ring-3 C14 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -H2Q InChI InChI 1.03 InChI=1S/C20H23N3O6S/c1-19(17(25)21-27,30(2,28)29)9-10-22-13-16-11-15(12-23(16)18(22)26)5-3-4-6-20(14-24)7-8-20/h11-12,24,27H,7-10,13-14H2,1-2H3,(H,21,25)/t19-/m1/s1 -H2Q InChIKey InChI 1.03 ROJCZRUQKASCDT-LJQANCHMSA-N -H2Q SMILES_CANONICAL CACTVS 3.385 C[C@@](CCN1Cc2cc(cn2C1=O)C#CC#CC3(CO)CC3)(C(=O)NO)[S](C)(=O)=O -H2Q SMILES CACTVS 3.385 C[C](CCN1Cc2cc(cn2C1=O)C#CC#CC3(CO)CC3)(C(=O)NO)[S](C)(=O)=O -H2Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C[C@@](CCN1Cc2cc(cn2C1=O)C#CC#CC3(CC3)CO)(C(=O)NO)S(=O)(=O)C -H2Q SMILES "OpenEye OEToolkits" 2.0.6 CC(CCN1Cc2cc(cn2C1=O)C#CC#CC3(CC3)CO)(C(=O)NO)S(=O)(=O)C +H2Q InChI InChI 1.03 "InChI=1S/C20H23N3O6S/c1-19(17(25)21-27,30(2,28)29)9-10-22-13-16-11-15(12-23(16)18(22)26)5-3-4-6-20(14-24)7-8-20/h11-12,24,27H,7-10,13-14H2,1-2H3,(H,21,25)/t19-/m1/s1" +H2Q InChIKey InChI 1.03 ROJCZRUQKASCDT-LJQANCHMSA-N +H2Q SMILES_CANONICAL CACTVS 3.385 "C[C@@](CCN1Cc2cc(cn2C1=O)C#CC#CC3(CO)CC3)(C(=O)NO)[S](C)(=O)=O" +H2Q SMILES CACTVS 3.385 "C[C](CCN1Cc2cc(cn2C1=O)C#CC#CC3(CO)CC3)(C(=O)NO)[S](C)(=O)=O" +H2Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@](CCN1Cc2cc(cn2C1=O)C#CC#CC3(CC3)CO)(C(=O)NO)S(=O)(=O)C" +H2Q SMILES "OpenEye OEToolkits" 2.0.6 "CC(CCN1Cc2cc(cn2C1=O)C#CC#CC3(CC3)CO)(C(=O)NO)S(=O)(=O)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -H2Q acedrg 243 "dictionary generator" -H2Q acedrg_database 11 "data source" -H2Q rdkit 2017.03.2 "Chemoinformatics tool" -H2Q refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H2Q acedrg 326 "dictionary generator" +H2Q acedrg_database 12 "data source" +H2Q rdkit 2023.03.3 "Chemoinformatics tool" +H2Q servalcat 0.4.120 'optimization tool' diff --git a/h/H2Z.cif b/h/H2Z.cif index 115240005..bef1e640f 100644 --- a/h/H2Z.cif +++ b/h/H2Z.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,164 +7,237 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -H2Z H2Z (2~{R})-2-methyl-2-methylsulfonyl-4-[6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-~{N}-oxidanyl-butanamide NON-POLYMER 66 36 . -# +H2Z H2Z "(2~{R})-2-methyl-2-methylsulfonyl-4-[6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-~{N}-oxidanyl-butanamide" NON-POLYMER 66 36 . + data_comp_H2Z -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -H2Z N1 N NT 0 0.487 39.234 -9.055 -H2Z N3 N NH1 0 13.191 30.306 -19.546 -H2Z C4 C CR55 0 6.950 32.508 -15.531 -H2Z C5 C CR15 0 6.322 32.963 -14.379 -H2Z C6 C CR5 0 5.367 33.956 -14.778 -H2Z C7 C CSP 0 4.518 34.724 -13.928 -H2Z C8 C CSP 0 4.054 35.423 -13.043 -H2Z C10 C CR16 0 2.246 37.092 -12.762 -H2Z C13 C CR16 0 3.314 37.897 -10.339 -H2Z C15 C CH2 0 1.514 39.632 -10.024 -H2Z C17 C CH2 0 -0.101 38.177 -6.956 -H2Z C20 C CR15 0 5.453 34.107 -16.182 -H2Z C21 C CR5 0 7.041 32.764 -17.767 -H2Z C22 C CH3 0 10.889 31.668 -20.760 -H2Z C24 C CH3 0 13.059 33.918 -17.940 -H2Z O5 O O 0 13.720 32.875 -20.236 -H2Z S S S3 0 12.567 33.388 -19.537 -H2Z O O O 0 11.807 34.436 -20.170 -H2Z C C CT 0 11.430 31.992 -19.361 -H2Z C23 C C 0 12.198 30.777 -18.804 -H2Z O4 O O 0 11.919 30.297 -17.705 -H2Z O3 O OH1 0 13.892 29.175 -19.143 -H2Z C1 C CH2 0 10.236 32.424 -18.469 -H2Z C2 C CH2 0 9.051 31.457 -18.350 -H2Z N N NR5 0 8.034 31.936 -17.425 -H2Z O2 O O 0 6.726 33.169 -18.877 -H2Z N2 N NT 0 6.414 33.200 -16.608 -H2Z C3 C CH2 0 7.990 31.546 -16.024 -H2Z C9 C CR6 0 3.389 36.450 -12.277 -H2Z C12 C CR16 0 3.925 36.882 -11.062 -H2Z C14 C CR6 0 2.160 38.511 -10.808 -H2Z C11 C CR16 0 1.641 38.106 -12.032 -H2Z C19 C CH2 0 -0.692 38.622 -9.664 -H2Z C18 C CH2 0 -1.751 38.424 -8.608 -H2Z O1 O O2 0 -1.279 37.623 -7.530 -H2Z C16 C CH2 0 0.985 38.372 -7.984 -H2Z H25 H H 0 13.461 30.686 -20.289 -H2Z H6 H H 0 6.487 32.665 -13.500 -H2Z H7 H H 0 1.876 36.826 -13.585 -H2Z H10 H H 0 3.682 38.165 -9.513 -H2Z H11 H H 0 2.219 40.118 -9.543 -H2Z H12 H H 0 1.109 40.262 -10.660 -H2Z H16 H H 0 0.225 37.581 -6.252 -H2Z H15 H H 0 -0.317 39.040 -6.548 -H2Z H21 H H 0 4.957 34.688 -16.736 -H2Z H22 H H 0 10.253 32.353 -21.030 -H2Z H24 H H 0 10.445 30.802 -20.747 -H2Z H23 H H 0 11.623 31.642 -21.399 -H2Z H27 H H 0 12.888 33.209 -17.302 -H2Z H29 H H 0 12.551 34.708 -17.697 -H2Z H28 H H 0 14.006 34.128 -17.952 -H2Z H26 H H 0 14.598 29.436 -18.712 -H2Z H H H 0 9.900 33.275 -18.817 -H2Z H1 H H 0 10.584 32.596 -17.570 -H2Z H2 H H 0 9.369 30.588 -18.044 -H2Z H3 H H 0 8.643 31.332 -19.228 -H2Z H5 H H 0 7.710 30.613 -15.920 -H2Z H4 H H 0 8.856 31.683 -15.588 -H2Z H9 H H 0 4.702 36.473 -10.724 -H2Z H8 H H 0 0.862 38.519 -12.367 -H2Z H20 H H 0 -1.038 39.205 -10.377 -H2Z H19 H H 0 -0.456 37.754 -10.059 -H2Z H17 H H 0 -2.531 37.993 -9.011 -H2Z H18 H H 0 -2.029 39.296 -8.263 -H2Z H14 H H 0 1.772 38.785 -7.563 -H2Z H13 H H 0 1.250 37.499 -8.349 +H2Z N1 N1 N N30 0 8.446 -1.459 -0.111 +H2Z N3 N2 N NH1 0 -6.821 -1.712 1.625 +H2Z C4 C1 C CR55 0 -2.321 1.517 -1.384 +H2Z C5 C2 C CR15 0 -1.096 0.940 -1.632 +H2Z C6 C3 C CR5 0 -0.201 1.383 -0.654 +H2Z C7 C4 C CSP 0 1.173 1.002 -0.532 +H2Z C8 C5 C CSP 0 2.283 0.585 -0.359 +H2Z C10 C6 C CR16 0 4.124 -0.919 -0.980 +H2Z C13 C7 C CR16 0 5.445 -0.343 1.379 +H2Z C15 C8 C CH2 0 7.343 -1.895 0.768 +H2Z C17 C9 C CH2 0 10.600 -2.013 -1.189 +H2Z C20 C10 C CR15 0 -0.900 2.232 0.208 +H2Z C21 C11 C CR5 0 -3.404 2.920 0.072 +H2Z C22 C12 C CH3 0 -8.530 1.595 1.249 +H2Z C24 C13 C CH3 0 -9.535 -1.275 -0.386 +H2Z O5 O1 O O 0 -7.049 -1.175 -1.105 +H2Z S S1 S S3 0 -8.112 -0.296 -0.708 +H2Z O O2 O O 0 -8.481 0.714 -1.660 +H2Z C C14 C CT 0 -7.499 0.511 0.812 +H2Z C23 C15 C C 0 -7.359 -0.536 1.938 +H2Z O4 O3 O O 0 -7.710 -0.282 3.089 +H2Z O3 O4 O OH1 0 -6.646 -2.682 2.607 +H2Z C1 C16 C CH2 0 -6.077 1.128 0.672 +H2Z C2 C17 C CH2 0 -5.764 2.203 -0.379 +H2Z N N3 N NH0 0 -4.337 2.264 -0.693 +H2Z O2 O5 O O 0 -3.601 3.733 0.959 +H2Z N2 N4 N NH0 0 -2.202 2.309 -0.253 +H2Z C3 C18 C CH2 0 -3.728 1.615 -1.859 +H2Z C9 C19 C CR6 0 3.554 -0.019 -0.083 +H2Z C12 C20 C CR16 0 4.228 0.253 1.105 +H2Z C14 C21 C CR6 0 6.019 -1.233 0.476 +H2Z C11 C22 C CR16 0 5.340 -1.515 -0.705 +H2Z C19 C23 C CH2 0 9.028 -0.155 0.288 +H2Z C18 C24 C CH2 0 10.120 0.272 -0.668 +H2Z O1 O6 O O2 0 10.364 -0.694 -1.698 +H2Z C16 C25 C CH2 0 9.506 -2.484 -0.257 +H2Z H25 H25 H H 0 -6.564 -1.924 0.811 +H2Z H6 H6 H H 0 -0.882 0.353 -2.338 +H2Z H7 H7 H H 0 3.678 -1.120 -1.786 +H2Z H10 H10 H H 0 5.891 -0.143 2.186 +H2Z H11 H11 H H 0 7.224 -2.868 0.685 +H2Z H12 H12 H H 0 7.590 -1.739 1.708 +H2Z H16 H16 H H 0 10.665 -2.635 -1.944 +H2Z H15 H15 H H 0 11.460 -2.029 -0.712 +H2Z H21 H21 H H 0 -0.563 2.674 0.969 +H2Z H22 H22 H H 0 -8.191 2.087 2.018 +H2Z H24 H24 H H 0 -9.367 1.167 1.493 +H2Z H23 H23 H H 0 -8.688 2.214 0.517 +H2Z H27 H27 H H 0 -9.307 -1.972 0.250 +H2Z H29 H29 H H 0 -9.842 -1.677 -1.213 +H2Z H28 H28 H H 0 -10.234 -0.713 -0.017 +H2Z H26 H26 H H 0 -7.378 -3.148 2.672 +H2Z H H H H 0 -5.455 0.379 0.516 +H2Z H1 H1 H H 0 -5.830 1.495 1.555 +H2Z H2 H2 H H 0 -6.051 3.076 -0.041 +H2Z H3 H3 H H 0 -6.268 2.021 -1.198 +H2Z H5 H5 H H 0 -3.803 2.168 -2.657 +H2Z H4 H4 H H 0 -4.115 0.737 -2.028 +H2Z H9 H9 H H 0 3.854 0.855 1.727 +H2Z H8 H8 H H 0 5.715 -2.117 -1.327 +H2Z H20 H20 H H 0 9.398 -0.217 1.197 +H2Z H19 H19 H H 0 8.325 0.531 0.296 +H2Z H17 H17 H H 0 10.950 0.426 -0.163 +H2Z H18 H18 H H 0 9.862 1.120 -1.086 +H2Z H14 H14 H H 0 9.117 -3.312 -0.618 +H2Z H13 H13 H H 0 9.895 -2.693 0.621 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +H2Z N1 N[6](C[6]C[6]HH)2(CC[6a]HH){1|O<2>,4|H<1>} +H2Z N3 N(CCO)(OH)(H) +H2Z C4 C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]N[5]HH){1|C<2>,1|C<4>,1|H<1>,1|O<1>} +H2Z C5 C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,3|H<1>} +H2Z C6 C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(CC){1|C<3>,1|C<4>} +H2Z C7 C(C[5a]C[5a]2)(CC[6a]) +H2Z C8 C(C[6a]C[6a]2)(CC[5a]) +H2Z C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +H2Z C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +H2Z C15 C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +H2Z C17 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +H2Z C20 C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>} +H2Z C21 C[5](N[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O){2|C<3>,3|H<1>} +H2Z C22 C(CCCS)(H)3 +H2Z C24 C(SCOO)(H)3 +H2Z O5 O(SCCO) +H2Z S S(CC3)(CH3)(O)2 +H2Z O O(SCCO) +H2Z C C(CCHH)(SCOO)(CH3)(CNO) +H2Z C23 C(CCCS)(NHO)(O) +H2Z O4 O(CCN) +H2Z O3 O(NCH)(H) +H2Z C1 C(CN[5]HH)(CCCS)(H)2 +H2Z C2 C(N[5]C[5]2)(CCHH)(H)2 +H2Z N N[5](C[5]C[5,5a]HH)(C[5]N[5,5a]O)(CCHH){2|C<3>} +H2Z O2 O(C[5]N[5,5a]N[5]) +H2Z N2 N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]N[5]O){1|C<2>,1|C<4>,3|H<1>} +H2Z C3 C[5](C[5,5a]N[5,5a]C[5a])(N[5]C[5]C)(H)2{1|H<1>,1|O<1>,2|C<3>} +H2Z C9 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +H2Z C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +H2Z C14 C[6a](C[6a]C[6a]H)2(CN[6]HH){1|C<3>,2|H<1>} +H2Z C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +H2Z C19 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +H2Z C18 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +H2Z O1 O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +H2Z C16 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +H2Z H25 H(NCO) +H2Z H6 H(C[5a]C[5,5a]C[5a]) +H2Z H7 H(C[6a]C[6a]2) +H2Z H10 H(C[6a]C[6a]2) +H2Z H11 H(CC[6a]N[6]H) +H2Z H12 H(CC[6a]N[6]H) +H2Z H16 H(C[6]C[6]O[6]H) +H2Z H15 H(C[6]C[6]O[6]H) +H2Z H21 H(C[5a]N[5,5a]C[5a]) +H2Z H22 H(CCHH) +H2Z H24 H(CCHH) +H2Z H23 H(CCHH) +H2Z H27 H(CHHS) +H2Z H29 H(CHHS) +H2Z H28 H(CHHS) +H2Z H26 H(ON) +H2Z H H(CCCH) +H2Z H1 H(CCCH) +H2Z H2 H(CN[5]CH) +H2Z H3 H(CN[5]CH) +H2Z H5 H(C[5]C[5,5a]N[5]H) +H2Z H4 H(C[5]C[5,5a]N[5]H) +H2Z H9 H(C[6a]C[6a]2) +H2Z H8 H(C[6a]C[6a]2) +H2Z H20 H(C[6]C[6]N[6]H) +H2Z H19 H(C[6]C[6]N[6]H) +H2Z H17 H(C[6]C[6]O[6]H) +H2Z H18 H(C[6]C[6]O[6]H) +H2Z H14 H(C[6]C[6]N[6]H) +H2Z H13 H(C[6]C[6]N[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -H2Z C22 C SINGLE n 1.529 0.0127 1.529 0.0127 -H2Z S O DOUBLE n 1.441 0.0100 1.441 0.0100 -H2Z O5 S DOUBLE n 1.441 0.0100 1.441 0.0100 -H2Z S C SINGLE n 1.796 0.0200 1.796 0.0200 -H2Z C24 S SINGLE n 1.753 0.0100 1.753 0.0100 -H2Z C C23 SINGLE n 1.533 0.0115 1.533 0.0115 -H2Z C C1 SINGLE n 1.545 0.0100 1.545 0.0100 -H2Z N3 O3 SINGLE n 1.389 0.0110 1.389 0.0110 -H2Z N3 C23 SINGLE n 1.322 0.0100 1.322 0.0100 -H2Z C21 O2 DOUBLE n 1.222 0.0118 1.222 0.0118 -H2Z C23 O4 DOUBLE n 1.229 0.0102 1.229 0.0102 -H2Z C1 C2 SINGLE n 1.519 0.0199 1.519 0.0199 -H2Z C2 N SINGLE n 1.455 0.0100 1.455 0.0100 -H2Z C21 N SINGLE n 1.321 0.0200 1.321 0.0200 -H2Z C21 N2 SINGLE n 1.389 0.0194 1.389 0.0194 -H2Z N C3 SINGLE n 1.450 0.0107 1.450 0.0107 -H2Z C20 N2 SINGLE y 1.396 0.0141 1.396 0.0141 -H2Z C4 N2 SINGLE y 1.398 0.0140 1.398 0.0140 -H2Z C6 C20 DOUBLE y 1.417 0.0200 1.417 0.0200 -H2Z C4 C3 SINGLE n 1.502 0.0125 1.502 0.0125 -H2Z C4 C5 DOUBLE y 1.375 0.0191 1.375 0.0191 -H2Z C5 C6 SINGLE y 1.417 0.0200 1.417 0.0200 -H2Z C6 C7 SINGLE n 1.421 0.0102 1.421 0.0102 -H2Z C7 C8 TRIPLE n 1.193 0.0123 1.193 0.0123 -H2Z C8 C9 SINGLE n 1.440 0.0103 1.440 0.0103 -H2Z C10 C9 DOUBLE y 1.393 0.0105 1.393 0.0105 -H2Z C10 C11 SINGLE y 1.383 0.0100 1.383 0.0100 -H2Z C9 C12 SINGLE y 1.393 0.0105 1.393 0.0105 -H2Z C14 C11 DOUBLE y 1.385 0.0100 1.385 0.0100 -H2Z C13 C12 DOUBLE y 1.383 0.0100 1.383 0.0100 -H2Z C13 C14 SINGLE y 1.385 0.0100 1.385 0.0100 -H2Z C15 C14 SINGLE n 1.509 0.0100 1.509 0.0100 -H2Z N1 C15 SINGLE n 1.462 0.0104 1.462 0.0104 -H2Z N1 C19 SINGLE n 1.459 0.0100 1.459 0.0100 -H2Z C19 C18 SINGLE n 1.506 0.0100 1.506 0.0100 -H2Z N1 C16 SINGLE n 1.459 0.0100 1.459 0.0100 -H2Z C18 O1 SINGLE n 1.420 0.0100 1.420 0.0100 -H2Z C17 C16 SINGLE n 1.506 0.0100 1.506 0.0100 -H2Z C17 O1 SINGLE n 1.420 0.0100 1.420 0.0100 -H2Z N3 H25 SINGLE n 1.016 0.0100 0.875 0.0200 -H2Z C5 H6 SINGLE n 1.082 0.0130 0.942 0.0152 -H2Z C10 H7 SINGLE n 1.082 0.0130 0.941 0.0168 -H2Z C13 H10 SINGLE n 1.082 0.0130 0.943 0.0173 -H2Z C15 H11 SINGLE n 1.089 0.0100 0.982 0.0103 -H2Z C15 H12 SINGLE n 1.089 0.0100 0.982 0.0103 -H2Z C17 H16 SINGLE n 1.089 0.0100 0.978 0.0127 -H2Z C17 H15 SINGLE n 1.089 0.0100 0.978 0.0127 -H2Z C20 H21 SINGLE n 1.082 0.0130 0.943 0.0185 -H2Z C22 H22 SINGLE n 1.089 0.0100 0.973 0.0141 -H2Z C22 H24 SINGLE n 1.089 0.0100 0.973 0.0141 -H2Z C22 H23 SINGLE n 1.089 0.0100 0.973 0.0141 -H2Z C24 H27 SINGLE n 1.089 0.0100 0.970 0.0152 -H2Z C24 H29 SINGLE n 1.089 0.0100 0.970 0.0152 -H2Z C24 H28 SINGLE n 1.089 0.0100 0.970 0.0152 -H2Z O3 H26 SINGLE n 0.970 0.0120 0.867 0.0200 -H2Z C1 H SINGLE n 1.089 0.0100 0.980 0.0160 -H2Z C1 H1 SINGLE n 1.089 0.0100 0.980 0.0160 -H2Z C2 H2 SINGLE n 1.089 0.0100 0.976 0.0150 -H2Z C2 H3 SINGLE n 1.089 0.0100 0.976 0.0150 -H2Z C3 H5 SINGLE n 1.089 0.0100 0.979 0.0147 -H2Z C3 H4 SINGLE n 1.089 0.0100 0.979 0.0147 -H2Z C12 H9 SINGLE n 1.082 0.0130 0.941 0.0168 -H2Z C11 H8 SINGLE n 1.082 0.0130 0.943 0.0173 -H2Z C19 H20 SINGLE n 1.089 0.0100 0.983 0.0103 -H2Z C19 H19 SINGLE n 1.089 0.0100 0.983 0.0103 -H2Z C18 H17 SINGLE n 1.089 0.0100 0.978 0.0127 -H2Z C18 H18 SINGLE n 1.089 0.0100 0.978 0.0127 -H2Z C16 H14 SINGLE n 1.089 0.0100 0.983 0.0103 -H2Z C16 H13 SINGLE n 1.089 0.0100 0.983 0.0103 +H2Z C22 C SINGLE n 1.525 0.0190 1.525 0.0190 +H2Z S O DOUBLE n 1.435 0.0100 1.435 0.0100 +H2Z O5 S DOUBLE n 1.435 0.0100 1.435 0.0100 +H2Z S C SINGLE n 1.790 0.0200 1.790 0.0200 +H2Z C24 S SINGLE n 1.755 0.0100 1.755 0.0100 +H2Z C C23 SINGLE n 1.532 0.0100 1.532 0.0100 +H2Z C C1 SINGLE n 1.540 0.0124 1.540 0.0124 +H2Z N3 O3 SINGLE n 1.389 0.0140 1.389 0.0140 +H2Z N3 C23 SINGLE n 1.322 0.0117 1.322 0.0117 +H2Z C21 O2 DOUBLE n 1.217 0.0148 1.217 0.0148 +H2Z C23 O4 DOUBLE n 1.221 0.0185 1.221 0.0185 +H2Z C1 C2 SINGLE n 1.525 0.0142 1.525 0.0142 +H2Z C2 N SINGLE n 1.458 0.0101 1.458 0.0101 +H2Z C21 N SINGLE n 1.365 0.0198 1.365 0.0198 +H2Z C21 N2 SINGLE n 1.390 0.0200 1.390 0.0200 +H2Z N C3 SINGLE n 1.461 0.0152 1.461 0.0152 +H2Z C20 N2 SINGLE y 1.386 0.0170 1.386 0.0170 +H2Z C4 N2 SINGLE y 1.392 0.0200 1.392 0.0200 +H2Z C6 C20 DOUBLE y 1.394 0.0166 1.394 0.0166 +H2Z C4 C3 SINGLE n 1.488 0.0100 1.488 0.0100 +H2Z C4 C5 DOUBLE y 1.379 0.0200 1.379 0.0200 +H2Z C5 C6 SINGLE y 1.394 0.0166 1.394 0.0166 +H2Z C6 C7 SINGLE n 1.431 0.0100 1.431 0.0100 +H2Z C7 C8 TRIPLE n 1.199 0.0134 1.199 0.0134 +H2Z C8 C9 SINGLE n 1.435 0.0100 1.435 0.0100 +H2Z C10 C9 DOUBLE y 1.393 0.0121 1.393 0.0121 +H2Z C10 C11 SINGLE y 1.382 0.0100 1.382 0.0100 +H2Z C9 C12 SINGLE y 1.393 0.0121 1.393 0.0121 +H2Z C14 C11 DOUBLE y 1.390 0.0115 1.390 0.0115 +H2Z C13 C12 DOUBLE y 1.382 0.0100 1.382 0.0100 +H2Z C13 C14 SINGLE y 1.390 0.0115 1.390 0.0115 +H2Z C15 C14 SINGLE n 1.506 0.0100 1.506 0.0100 +H2Z N1 C15 SINGLE n 1.464 0.0100 1.464 0.0100 +H2Z N1 C19 SINGLE n 1.460 0.0124 1.460 0.0124 +H2Z C19 C18 SINGLE n 1.506 0.0113 1.506 0.0113 +H2Z N1 C16 SINGLE n 1.460 0.0124 1.460 0.0124 +H2Z C18 O1 SINGLE n 1.420 0.0130 1.420 0.0130 +H2Z C17 C16 SINGLE n 1.506 0.0113 1.506 0.0113 +H2Z C17 O1 SINGLE n 1.420 0.0130 1.420 0.0130 +H2Z N3 H25 SINGLE n 1.013 0.0120 0.878 0.0200 +H2Z C5 H6 SINGLE n 1.085 0.0150 0.943 0.0164 +H2Z C10 H7 SINGLE n 1.085 0.0150 0.943 0.0163 +H2Z C13 H10 SINGLE n 1.085 0.0150 0.944 0.0143 +H2Z C15 H11 SINGLE n 1.092 0.0100 0.982 0.0141 +H2Z C15 H12 SINGLE n 1.092 0.0100 0.982 0.0141 +H2Z C17 H16 SINGLE n 1.092 0.0100 0.981 0.0188 +H2Z C17 H15 SINGLE n 1.092 0.0100 0.981 0.0188 +H2Z C20 H21 SINGLE n 1.085 0.0150 0.943 0.0164 +H2Z C22 H22 SINGLE n 1.092 0.0100 0.972 0.0176 +H2Z C22 H24 SINGLE n 1.092 0.0100 0.972 0.0176 +H2Z C22 H23 SINGLE n 1.092 0.0100 0.972 0.0176 +H2Z C24 H27 SINGLE n 1.092 0.0100 0.970 0.0200 +H2Z C24 H29 SINGLE n 1.092 0.0100 0.970 0.0200 +H2Z C24 H28 SINGLE n 1.092 0.0100 0.970 0.0200 +H2Z O3 H26 SINGLE n 0.972 0.0180 0.871 0.0200 +H2Z C1 H SINGLE n 1.092 0.0100 0.986 0.0143 +H2Z C1 H1 SINGLE n 1.092 0.0100 0.986 0.0143 +H2Z C2 H2 SINGLE n 1.092 0.0100 0.979 0.0114 +H2Z C2 H3 SINGLE n 1.092 0.0100 0.979 0.0114 +H2Z C3 H5 SINGLE n 1.092 0.0100 0.974 0.0100 +H2Z C3 H4 SINGLE n 1.092 0.0100 0.974 0.0100 +H2Z C12 H9 SINGLE n 1.085 0.0150 0.943 0.0163 +H2Z C11 H8 SINGLE n 1.085 0.0150 0.944 0.0143 +H2Z C19 H20 SINGLE n 1.092 0.0100 0.982 0.0103 +H2Z C19 H19 SINGLE n 1.092 0.0100 0.982 0.0103 +H2Z C18 H17 SINGLE n 1.092 0.0100 0.981 0.0188 +H2Z C18 H18 SINGLE n 1.092 0.0100 0.981 0.0188 +H2Z C16 H14 SINGLE n 1.092 0.0100 0.982 0.0103 +H2Z C16 H13 SINGLE n 1.092 0.0100 0.982 0.0103 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -173,130 +245,131 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -H2Z C15 N1 C19 111.554 1.50 -H2Z C15 N1 C16 111.554 1.50 -H2Z C19 N1 C16 108.505 1.50 -H2Z O3 N3 C23 120.051 1.50 -H2Z O3 N3 H25 117.829 2.59 -H2Z C23 N3 H25 122.120 2.48 -H2Z N2 C4 C3 117.227 3.00 -H2Z N2 C4 C5 104.897 2.01 -H2Z C3 C4 C5 137.876 3.00 -H2Z C4 C5 C6 106.004 1.50 -H2Z C4 C5 H6 126.865 1.50 -H2Z C6 C5 H6 127.141 1.50 -H2Z C20 C6 C5 106.406 2.27 -H2Z C20 C6 C7 126.797 1.89 -H2Z C5 C6 C7 126.797 1.89 -H2Z C6 C7 C8 177.524 1.50 -H2Z C7 C8 C9 176.888 1.50 -H2Z C9 C10 C11 120.740 1.50 -H2Z C9 C10 H7 119.678 1.50 -H2Z C11 C10 H7 119.576 1.50 -H2Z C12 C13 C14 120.713 1.50 -H2Z C12 C13 H10 119.623 1.50 -H2Z C14 C13 H10 119.664 1.50 -H2Z C14 C15 N1 113.287 1.50 -H2Z C14 C15 H11 109.108 1.50 -H2Z C14 C15 H12 109.108 1.50 -H2Z N1 C15 H11 108.958 1.50 -H2Z N1 C15 H12 108.958 1.50 -H2Z H11 C15 H12 107.841 1.50 -H2Z C16 C17 O1 111.652 1.50 -H2Z C16 C17 H16 109.301 1.50 -H2Z C16 C17 H15 109.301 1.50 -H2Z O1 C17 H16 109.195 1.50 -H2Z O1 C17 H15 109.195 1.50 -H2Z H16 C17 H15 108.175 1.50 -H2Z N2 C20 C6 106.616 2.95 -H2Z N2 C20 H21 125.463 2.15 -H2Z C6 C20 H21 127.921 1.50 -H2Z O2 C21 N 128.547 1.50 -H2Z O2 C21 N2 122.835 3.00 -H2Z N C21 N2 108.618 1.50 -H2Z C C22 H22 109.541 1.50 -H2Z C C22 H24 109.541 1.50 -H2Z C C22 H23 109.541 1.50 -H2Z H22 C22 H24 109.433 1.50 -H2Z H22 C22 H23 109.433 1.50 -H2Z H24 C22 H23 109.433 1.50 -H2Z S C24 H27 109.200 1.50 -H2Z S C24 H29 109.200 1.50 -H2Z S C24 H28 109.200 1.50 -H2Z H27 C24 H29 109.823 1.50 -H2Z H27 C24 H28 109.823 1.50 -H2Z H29 C24 H28 109.823 1.50 -H2Z O S O5 118.392 2.04 -H2Z O S C 104.582 2.45 -H2Z O S C24 108.931 1.50 -H2Z O5 S C 104.582 2.45 -H2Z O5 S C24 108.931 1.50 -H2Z C S C24 106.430 3.00 -H2Z C22 C S 111.256 2.92 -H2Z C22 C C23 109.654 2.46 -H2Z C22 C C1 108.945 2.34 -H2Z S C C23 111.664 2.75 -H2Z S C C1 111.256 2.92 -H2Z C23 C C1 110.567 2.56 -H2Z C C23 N3 115.756 1.98 -H2Z C C23 O4 121.144 1.77 -H2Z N3 C23 O4 123.100 1.50 -H2Z N3 O3 H26 108.051 2.18 -H2Z C C1 C2 111.094 2.85 -H2Z C C1 H 108.001 1.50 -H2Z C C1 H1 108.001 1.50 -H2Z C2 C1 H 108.993 1.50 -H2Z C2 C1 H1 108.993 1.50 -H2Z H C1 H1 107.715 1.50 -H2Z C1 C2 N 112.965 1.50 -H2Z C1 C2 H2 109.162 1.50 -H2Z C1 C2 H3 109.162 1.50 -H2Z N C2 H2 108.795 1.50 -H2Z N C2 H3 108.795 1.50 -H2Z H2 C2 H3 107.877 1.91 -H2Z C2 N C21 124.084 1.55 -H2Z C2 N C3 123.137 1.87 -H2Z C21 N C3 112.779 1.67 -H2Z C21 N2 C20 134.194 3.00 -H2Z C21 N2 C4 109.471 3.00 -H2Z C20 N2 C4 108.518 2.27 -H2Z N C3 C4 100.230 1.50 -H2Z N C3 H5 111.160 1.50 -H2Z N C3 H4 111.160 1.50 -H2Z C4 C3 H5 111.837 1.50 -H2Z C4 C3 H4 111.837 1.50 -H2Z H5 C3 H4 109.452 1.50 -H2Z C8 C9 C10 120.744 1.50 -H2Z C8 C9 C12 120.744 1.50 -H2Z C10 C9 C12 118.512 1.50 -H2Z C9 C12 C13 120.740 1.50 -H2Z C9 C12 H9 119.678 1.50 -H2Z C13 C12 H9 119.576 1.50 -H2Z C11 C14 C13 118.604 1.50 -H2Z C11 C14 C15 120.694 1.50 -H2Z C13 C14 C15 120.694 1.50 -H2Z C10 C11 C14 120.713 1.50 -H2Z C10 C11 H8 119.623 1.50 -H2Z C14 C11 H8 119.664 1.50 -H2Z N1 C19 C18 109.992 1.50 -H2Z N1 C19 H20 109.660 1.50 -H2Z N1 C19 H19 109.660 1.50 -H2Z C18 C19 H20 109.668 1.50 -H2Z C18 C19 H19 109.668 1.50 -H2Z H20 C19 H19 108.316 1.50 -H2Z C19 C18 O1 111.652 1.50 -H2Z C19 C18 H17 109.301 1.50 -H2Z C19 C18 H18 109.301 1.50 -H2Z O1 C18 H17 109.195 1.50 -H2Z O1 C18 H18 109.195 1.50 -H2Z H17 C18 H18 108.175 1.50 -H2Z C18 O1 C17 109.829 1.50 -H2Z N1 C16 C17 109.992 1.50 -H2Z N1 C16 H14 109.660 1.50 -H2Z N1 C16 H13 109.660 1.50 -H2Z C17 C16 H14 109.668 1.50 -H2Z C17 C16 H13 109.668 1.50 -H2Z H14 C16 H13 108.316 1.50 +H2Z C15 N1 C19 111.036 1.86 +H2Z C15 N1 C16 111.036 1.86 +H2Z C19 N1 C16 108.878 1.50 +H2Z O3 N3 C23 119.607 1.50 +H2Z O3 N3 H25 117.948 3.00 +H2Z C23 N3 H25 122.445 3.00 +H2Z N2 C4 C3 108.292 2.99 +H2Z N2 C4 C5 108.224 1.53 +H2Z C3 C4 C5 143.483 1.50 +H2Z C4 C5 C6 108.185 3.00 +H2Z C4 C5 H6 126.678 1.50 +H2Z C6 C5 H6 125.138 3.00 +H2Z C20 C6 C5 107.200 1.50 +H2Z C20 C6 C7 126.400 3.00 +H2Z C5 C6 C7 126.400 3.00 +H2Z C6 C7 C8 180.000 3.00 +H2Z C7 C8 C9 180.000 3.00 +H2Z C9 C10 C11 120.725 1.50 +H2Z C9 C10 H7 119.680 1.50 +H2Z C11 C10 H7 119.591 1.50 +H2Z C12 C13 C14 120.598 1.50 +H2Z C12 C13 H10 119.682 1.50 +H2Z C14 C13 H10 119.720 1.50 +H2Z C14 C15 N1 113.381 1.82 +H2Z C14 C15 H11 109.210 1.50 +H2Z C14 C15 H12 109.210 1.50 +H2Z N1 C15 H11 108.907 1.50 +H2Z N1 C15 H12 108.907 1.50 +H2Z H11 C15 H12 107.874 3.00 +H2Z C16 C17 O1 111.608 1.50 +H2Z C16 C17 H16 109.319 1.50 +H2Z C16 C17 H15 109.319 1.50 +H2Z O1 C17 H16 109.192 1.50 +H2Z O1 C17 H15 109.192 1.50 +H2Z H16 C17 H15 108.237 1.54 +H2Z N2 C20 C6 107.548 3.00 +H2Z N2 C20 H21 125.343 3.00 +H2Z C6 C20 H21 127.109 3.00 +H2Z O2 C21 N 126.978 1.50 +H2Z O2 C21 N2 127.257 1.50 +H2Z N C21 N2 105.764 1.50 +H2Z C C22 H22 109.546 1.50 +H2Z C C22 H24 109.546 1.50 +H2Z C C22 H23 109.546 1.50 +H2Z H22 C22 H24 109.390 2.48 +H2Z H22 C22 H23 109.390 2.48 +H2Z H24 C22 H23 109.390 2.48 +H2Z S C24 H27 109.306 1.50 +H2Z S C24 H29 109.306 1.50 +H2Z S C24 H28 109.306 1.50 +H2Z H27 C24 H29 109.689 1.50 +H2Z H27 C24 H28 109.689 1.50 +H2Z H29 C24 H28 109.689 1.50 +H2Z O S O5 118.359 3.00 +H2Z O S C 104.499 3.00 +H2Z O S C24 108.746 1.50 +H2Z O5 S C 104.499 3.00 +H2Z O5 S C24 108.746 1.50 +H2Z C S C24 106.562 3.00 +H2Z C22 C S 110.778 3.00 +H2Z C22 C C23 109.739 3.00 +H2Z C22 C C1 109.419 3.00 +H2Z S C C23 111.241 3.00 +H2Z S C C1 110.778 3.00 +H2Z C23 C C1 110.241 3.00 +H2Z C C23 N3 115.983 3.00 +H2Z C C23 O4 121.138 2.39 +H2Z N3 C23 O4 122.879 1.50 +H2Z N3 O3 H26 108.689 1.73 +H2Z C C1 C2 110.837 3.00 +H2Z C C1 H 108.039 1.50 +H2Z C C1 H1 108.039 1.50 +H2Z C2 C1 H 108.996 1.50 +H2Z C2 C1 H1 108.996 1.50 +H2Z H C1 H1 107.693 2.03 +H2Z C1 C2 N 112.968 1.50 +H2Z C1 C2 H2 109.131 1.50 +H2Z C1 C2 H3 109.131 1.50 +H2Z N C2 H2 108.897 1.50 +H2Z N C2 H3 108.897 1.50 +H2Z H2 C2 H3 107.891 3.00 +H2Z C2 N C21 123.689 2.21 +H2Z C2 N C3 122.783 3.00 +H2Z C21 N C3 113.528 1.50 +H2Z C21 N2 C20 138.149 2.24 +H2Z C21 N2 C4 113.008 3.00 +H2Z C20 N2 C4 108.843 1.50 +H2Z N C3 C4 100.274 1.50 +H2Z N C3 H5 111.308 1.50 +H2Z N C3 H4 111.308 1.50 +H2Z C4 C3 H5 111.568 1.50 +H2Z C4 C3 H4 111.568 1.50 +H2Z H5 C3 H4 109.414 1.50 +H2Z C8 C9 C10 120.682 1.50 +H2Z C8 C9 C12 120.682 1.50 +H2Z C10 C9 C12 118.636 1.50 +H2Z C9 C12 C13 120.725 1.50 +H2Z C9 C12 H9 119.680 1.50 +H2Z C13 C12 H9 119.591 1.50 +H2Z C11 C14 C13 118.727 1.50 +H2Z C11 C14 C15 120.634 1.61 +H2Z C13 C14 C15 120.634 1.61 +H2Z C10 C11 C14 120.598 1.50 +H2Z C10 C11 H8 119.682 1.50 +H2Z C14 C11 H8 119.720 1.50 +H2Z N1 C19 C18 110.216 1.50 +H2Z N1 C19 H20 109.607 1.50 +H2Z N1 C19 H19 109.607 1.50 +H2Z C18 C19 H20 109.683 1.50 +H2Z C18 C19 H19 109.683 1.50 +H2Z H20 C19 H19 108.330 1.71 +H2Z C19 C18 O1 111.608 1.50 +H2Z C19 C18 H17 109.319 1.50 +H2Z C19 C18 H18 109.319 1.50 +H2Z O1 C18 H17 109.192 1.50 +H2Z O1 C18 H18 109.192 1.50 +H2Z H17 C18 H18 108.237 1.54 +H2Z C18 O1 C17 109.840 1.50 +H2Z N1 C16 C17 110.216 1.50 +H2Z N1 C16 H14 109.607 1.50 +H2Z N1 C16 H13 109.607 1.50 +H2Z C17 C16 H14 109.683 1.50 +H2Z C17 C16 H13 109.683 1.50 +H2Z H14 C16 H13 108.330 1.71 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -307,40 +380,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -H2Z sp3_sp3_2 C18 C19 N1 C15 180.000 10.0 3 -H2Z sp3_sp3_83 C17 C16 N1 C15 -60.000 10.0 3 -H2Z sp3_sp3_77 C14 C15 N1 C19 -60.000 10.0 3 -H2Z sp3_sp3_19 C16 C17 O1 C18 -60.000 10.0 3 -H2Z sp3_sp3_22 N1 C16 C17 O1 60.000 10.0 3 -H2Z const_26 C6 C20 N2 C21 180.000 10.0 2 -H2Z sp2_sp2_8 O2 C21 N C2 0.000 5.0 2 -H2Z sp2_sp2_4 O2 C21 N2 C20 0.000 5.0 2 -H2Z sp3_sp3_31 S C C22 H22 180.000 10.0 3 -H2Z sp3_sp3_49 H27 C24 S O 180.000 10.0 3 -H2Z sp3_sp3_41 C22 C S O -60.000 10.0 3 -H2Z sp2_sp3_7 N3 C23 C C22 0.000 10.0 6 -H2Z sp3_sp3_58 C22 C C1 C2 180.000 10.0 3 -H2Z sp2_sp2_9 C C23 N3 O3 180.000 5.0 2 -H2Z sp3_sp3_67 C C1 C2 N 180.000 10.0 3 -H2Z sp2_sp3_16 C21 N C2 C1 -90.000 10.0 6 -H2Z sp2_sp3_4 C2 N C3 C4 180.000 10.0 6 -H2Z const_sp2_sp2_6 C13 C12 C9 C8 180.000 5.0 2 -H2Z const_21 C3 C4 N2 C21 0.000 10.0 2 -H2Z sp2_sp3_21 N2 C4 C3 N 0.000 10.0 6 -H2Z const_37 N2 C4 C5 C6 0.000 10.0 2 -H2Z const_18 C10 C11 C14 C15 180.000 10.0 2 -H2Z sp3_sp3_7 O1 C18 C19 N1 -60.000 10.0 3 -H2Z sp3_sp3_16 C19 C18 O1 C17 60.000 10.0 3 -H2Z const_34 C4 C5 C6 C7 180.000 10.0 2 -H2Z const_30 N2 C20 C6 C7 180.000 10.0 2 -H2Z other_tor_1 C8 C7 C6 C20 90.000 10.0 1 -H2Z other_tor_3 C6 C7 C8 C9 180.000 10.0 1 -H2Z other_tor_4 C7 C8 C9 C10 90.000 10.0 1 -H2Z const_sp2_sp2_2 C11 C10 C9 C8 180.000 5.0 2 -H2Z const_41 C9 C10 C11 C14 0.000 10.0 2 -H2Z const_sp2_sp2_9 C9 C12 C13 C14 0.000 5.0 2 -H2Z const_14 C12 C13 C14 C15 180.000 10.0 2 -H2Z sp2_sp3_28 C11 C14 C15 N1 -90.000 10.0 6 +H2Z sp3_sp3_1 C18 C19 N1 C15 180.000 10.0 3 +H2Z sp3_sp3_2 C17 C16 N1 C15 -60.000 10.0 3 +H2Z sp3_sp3_3 C14 C15 N1 C19 -60.000 10.0 3 +H2Z sp3_sp3_4 C16 C17 O1 C18 -60.000 10.0 3 +H2Z sp3_sp3_5 N1 C16 C17 O1 60.000 10.0 3 +H2Z const_0 C6 C20 N2 C21 180.000 0.0 1 +H2Z sp2_sp2_1 O2 C21 N C2 0.000 5.0 1 +H2Z sp2_sp2_2 O2 C21 N2 C20 0.000 5.0 1 +H2Z sp3_sp3_6 S C C22 H22 180.000 10.0 3 +H2Z sp3_sp3_7 H27 C24 S O 180.000 10.0 3 +H2Z sp3_sp3_8 C22 C S O -60.000 10.0 3 +H2Z sp2_sp3_1 N3 C23 C C22 0.000 20.0 6 +H2Z sp3_sp3_9 C22 C C1 C2 180.000 10.0 3 +H2Z sp2_sp2_3 C C23 N3 O3 180.000 5.0 2 +H2Z sp3_sp3_10 C C1 C2 N 180.000 10.0 3 +H2Z sp2_sp3_2 C21 N C2 C1 -90.000 20.0 6 +H2Z sp2_sp3_3 C2 N C3 C4 180.000 20.0 6 +H2Z const_1 C13 C12 C9 C8 180.000 0.0 1 +H2Z const_2 C3 C4 N2 C21 0.000 0.0 1 +H2Z sp2_sp3_4 N2 C4 C3 N 0.000 20.0 6 +H2Z const_3 N2 C4 C5 C6 0.000 0.0 1 +H2Z const_4 C10 C11 C14 C15 180.000 0.0 1 +H2Z sp3_sp3_11 O1 C18 C19 N1 -60.000 10.0 3 +H2Z sp3_sp3_12 C19 C18 O1 C17 60.000 10.0 3 +H2Z const_5 C4 C5 C6 C7 180.000 0.0 1 +H2Z const_6 N2 C20 C6 C7 180.000 0.0 1 +H2Z const_7 C11 C10 C9 C8 180.000 0.0 1 +H2Z const_8 C9 C10 C11 C14 0.000 0.0 1 +H2Z const_9 C9 C12 C13 C14 0.000 0.0 1 +H2Z const_10 C12 C13 C14 C15 180.000 0.0 1 +H2Z sp2_sp3_5 C11 C14 C15 N1 -90.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -349,70 +420,101 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -H2Z chir_1 N1 C19 C16 C15 both -H2Z chir_2 S O O5 C both -H2Z chir_3 C S C23 C1 negative +H2Z chir_1 C S C23 C1 negative +H2Z chir_2 N1 C19 C16 C15 both +H2Z chir_3 S O O5 C both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -H2Z plan-1 C20 0.020 -H2Z plan-1 C21 0.020 -H2Z plan-1 C3 0.020 -H2Z plan-1 C4 0.020 -H2Z plan-1 C5 0.020 -H2Z plan-1 C6 0.020 -H2Z plan-1 C7 0.020 -H2Z plan-1 H21 0.020 -H2Z plan-1 H6 0.020 -H2Z plan-1 N2 0.020 -H2Z plan-2 C10 0.020 -H2Z plan-2 C11 0.020 -H2Z plan-2 C12 0.020 -H2Z plan-2 C13 0.020 -H2Z plan-2 C14 0.020 -H2Z plan-2 C15 0.020 -H2Z plan-2 C8 0.020 -H2Z plan-2 C9 0.020 -H2Z plan-2 H10 0.020 -H2Z plan-2 H7 0.020 -H2Z plan-2 H8 0.020 -H2Z plan-2 H9 0.020 -H2Z plan-3 C23 0.020 -H2Z plan-3 H25 0.020 -H2Z plan-3 N3 0.020 -H2Z plan-3 O3 0.020 -H2Z plan-4 C21 0.020 -H2Z plan-4 N 0.020 -H2Z plan-4 N2 0.020 -H2Z plan-4 O2 0.020 -H2Z plan-5 C 0.020 -H2Z plan-5 C23 0.020 -H2Z plan-5 N3 0.020 -H2Z plan-5 O4 0.020 -H2Z plan-6 C2 0.020 -H2Z plan-6 C21 0.020 -H2Z plan-6 C3 0.020 -H2Z plan-6 N 0.020 +H2Z plan-1 C20 0.020 +H2Z plan-1 C21 0.020 +H2Z plan-1 C3 0.020 +H2Z plan-1 C4 0.020 +H2Z plan-1 C5 0.020 +H2Z plan-1 C6 0.020 +H2Z plan-1 C7 0.020 +H2Z plan-1 H21 0.020 +H2Z plan-1 H6 0.020 +H2Z plan-1 N2 0.020 +H2Z plan-2 C10 0.020 +H2Z plan-2 C11 0.020 +H2Z plan-2 C12 0.020 +H2Z plan-2 C13 0.020 +H2Z plan-2 C14 0.020 +H2Z plan-2 C15 0.020 +H2Z plan-2 C8 0.020 +H2Z plan-2 C9 0.020 +H2Z plan-2 H10 0.020 +H2Z plan-2 H7 0.020 +H2Z plan-2 H8 0.020 +H2Z plan-2 H9 0.020 +H2Z plan-3 C23 0.020 +H2Z plan-3 H25 0.020 +H2Z plan-3 N3 0.020 +H2Z plan-3 O3 0.020 +H2Z plan-4 C21 0.020 +H2Z plan-4 N 0.020 +H2Z plan-4 N2 0.020 +H2Z plan-4 O2 0.020 +H2Z plan-5 C 0.020 +H2Z plan-5 C23 0.020 +H2Z plan-5 N3 0.020 +H2Z plan-5 O4 0.020 +H2Z plan-6 C2 0.020 +H2Z plan-6 C21 0.020 +H2Z plan-6 C3 0.020 +H2Z plan-6 N 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +H2Z ring-1 N1 NO +H2Z ring-1 C17 NO +H2Z ring-1 C19 NO +H2Z ring-1 C18 NO +H2Z ring-1 O1 NO +H2Z ring-1 C16 NO +H2Z ring-2 C4 YES +H2Z ring-2 C5 YES +H2Z ring-2 C6 YES +H2Z ring-2 C20 YES +H2Z ring-2 N2 YES +H2Z ring-3 C4 NO +H2Z ring-3 C21 NO +H2Z ring-3 N NO +H2Z ring-3 N2 NO +H2Z ring-3 C3 NO +H2Z ring-4 C10 YES +H2Z ring-4 C13 YES +H2Z ring-4 C9 YES +H2Z ring-4 C12 YES +H2Z ring-4 C14 YES +H2Z ring-4 C11 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -H2Z InChI InChI 1.03 InChI=1S/C25H30N4O6S/c1-25(23(30)26-32,36(2,33)34)9-10-28-18-22-15-21(17-29(22)24(28)31)8-5-19-3-6-20(7-4-19)16-27-11-13-35-14-12-27/h3-4,6-7,15,17,32H,9-14,16,18H2,1-2H3,(H,26,30)/t25-/m1/s1 -H2Z InChIKey InChI 1.03 HKFPYIZPYVWIPB-RUZDIDTESA-N -H2Z SMILES_CANONICAL CACTVS 3.385 C[C@@](CCN1Cc2cc(cn2C1=O)C#Cc3ccc(CN4CCOCC4)cc3)(C(=O)NO)[S](C)(=O)=O -H2Z SMILES CACTVS 3.385 C[C](CCN1Cc2cc(cn2C1=O)C#Cc3ccc(CN4CCOCC4)cc3)(C(=O)NO)[S](C)(=O)=O -H2Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C[C@@](CCN1Cc2cc(cn2C1=O)C#Cc3ccc(cc3)CN4CCOCC4)(C(=O)NO)S(=O)(=O)C -H2Z SMILES "OpenEye OEToolkits" 2.0.6 CC(CCN1Cc2cc(cn2C1=O)C#Cc3ccc(cc3)CN4CCOCC4)(C(=O)NO)S(=O)(=O)C +H2Z InChI InChI 1.03 "InChI=1S/C25H30N4O6S/c1-25(23(30)26-32,36(2,33)34)9-10-28-18-22-15-21(17-29(22)24(28)31)8-5-19-3-6-20(7-4-19)16-27-11-13-35-14-12-27/h3-4,6-7,15,17,32H,9-14,16,18H2,1-2H3,(H,26,30)/t25-/m1/s1" +H2Z InChIKey InChI 1.03 HKFPYIZPYVWIPB-RUZDIDTESA-N +H2Z SMILES_CANONICAL CACTVS 3.385 "C[C@@](CCN1Cc2cc(cn2C1=O)C#Cc3ccc(CN4CCOCC4)cc3)(C(=O)NO)[S](C)(=O)=O" +H2Z SMILES CACTVS 3.385 "C[C](CCN1Cc2cc(cn2C1=O)C#Cc3ccc(CN4CCOCC4)cc3)(C(=O)NO)[S](C)(=O)=O" +H2Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@](CCN1Cc2cc(cn2C1=O)C#Cc3ccc(cc3)CN4CCOCC4)(C(=O)NO)S(=O)(=O)C" +H2Z SMILES "OpenEye OEToolkits" 2.0.6 "CC(CCN1Cc2cc(cn2C1=O)C#Cc3ccc(cc3)CN4CCOCC4)(C(=O)NO)S(=O)(=O)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -H2Z acedrg 243 "dictionary generator" -H2Z acedrg_database 11 "data source" -H2Z rdkit 2017.03.2 "Chemoinformatics tool" -H2Z refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H2Z acedrg 326 "dictionary generator" +H2Z acedrg_database 12 "data source" +H2Z rdkit 2023.03.3 "Chemoinformatics tool" +H2Z servalcat 0.4.120 'optimization tool' diff --git a/h/H3C.cif b/h/H3C.cif index 9d8091149..2499bedc6 100644 --- a/h/H3C.cif +++ b/h/H3C.cif @@ -7,111 +7,157 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -H3C H3C N-[3-[(4S)-2-azanyl-4-methyl-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide NON-POLYMER 40 26 . +H3C H3C "N-[3-[(4S)-2-azanyl-4-methyl-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide" NON-POLYMER 40 26 . data_comp_H3C loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -H3C N5 N NSP 0 22.009 42.437 1.332 -H3C C18 C CSP 0 21.791 42.339 0.207 -H3C C15 C CR6 0 21.527 42.244 -1.205 -H3C C14 C CR16 0 20.586 41.322 -1.675 -H3C N4 N NRD6 0 20.285 41.176 -2.978 -H3C C16 C CR16 0 22.177 43.044 -2.157 -H3C C17 C CR16 0 21.871 42.896 -3.503 -H3C C13 C CR6 0 20.921 41.951 -3.873 -H3C C12 C C 0 20.560 41.765 -5.326 -H3C O O O 0 20.853 42.613 -6.165 -H3C N3 N NH1 0 19.892 40.615 -5.597 -H3C C8 C CR6 0 19.756 39.946 -6.840 -H3C C7 C CR16 0 18.484 39.604 -7.288 -H3C C9 C CR16 0 20.880 39.628 -7.592 -H3C C10 C CR16 0 20.737 38.969 -8.804 -H3C C11 C CR6 0 19.471 38.640 -9.236 -H3C F F F 0 19.390 37.994 -10.423 -H3C C6 C CR6 0 18.320 38.945 -8.507 -H3C C2 C CT 0 16.908 38.559 -9.014 -H3C C1 C CH3 0 16.752 37.052 -8.913 -H3C C5 C CR16 0 16.718 38.929 -10.496 -H3C C4 C CR16 0 16.241 40.094 -10.901 -H3C S S S2 0 15.593 41.271 -9.788 -H3C C3 C CR6 0 15.303 40.336 -8.344 -H3C N1 N NRD6 0 15.852 39.118 -8.132 -H3C N2 N NH2 0 14.459 40.842 -7.450 -H3C H1 H H 0 20.139 40.775 -1.047 -H3C H2 H H 0 22.818 43.678 -1.883 -H3C H3 H H 0 22.301 43.427 -4.147 -H3C H4 H H 0 19.483 40.242 -4.916 -H3C H5 H H 0 17.741 39.824 -6.768 -H3C H6 H H 0 21.735 39.860 -7.282 -H3C H7 H H 0 21.490 38.750 -9.323 -H3C H8 H H 0 17.469 36.613 -9.393 -H3C H9 H H 0 15.902 36.790 -9.298 -H3C H10 H H 0 16.779 36.786 -7.981 -H3C H11 H H 0 16.940 38.270 -11.150 -H3C H13 H H 0 16.245 40.305 -11.821 -H3C H15 H H 0 14.289 40.404 -6.711 -H3C H16 H H 0 14.074 41.614 -7.598 +H3C N5 N1 N NSP 0 21.292 42.510 1.412 +H3C C18 C1 C CSP 0 21.277 42.382 0.276 +H3C C15 C2 C CR6 0 21.259 42.221 -1.152 +H3C C14 C3 C CR16 0 20.360 41.332 -1.749 +H3C N4 N2 N N20 0 20.298 41.142 -3.066 +H3C C16 C4 C CR16 0 22.121 42.933 -1.975 +H3C C17 C5 C CR16 0 22.066 42.739 -3.335 +H3C C13 C6 C CR6 0 21.130 41.849 -3.846 +H3C C12 C7 C C 0 21.056 41.604 -5.336 +H3C O O1 O O 0 21.897 42.082 -6.089 +H3C N3 N3 N NH1 0 20.032 40.801 -5.734 +H3C C8 C8 C CR6 0 19.868 40.051 -6.936 +H3C C7 C9 C CR16 0 18.565 39.753 -7.339 +H3C C9 C10 C CR16 0 20.939 39.668 -7.735 +H3C C10 C11 C CR16 0 20.724 38.951 -8.889 +H3C C11 C12 C CR6 0 19.433 38.656 -9.259 +H3C F F1 F F 0 19.289 37.954 -10.409 +H3C C6 C13 C CR6 0 18.314 39.038 -8.515 +H3C C2 C14 C CT 0 16.861 38.710 -8.922 +H3C C1 C15 C CH3 0 16.610 37.209 -8.744 +H3C C5 C16 C CR16 0 16.558 39.067 -10.409 +H3C C4 C17 C CR16 0 15.795 40.070 -10.809 +H3C S S1 S S2 0 14.822 41.070 -9.795 +H3C C3 C18 C CR6 0 15.054 40.296 -8.224 +H3C N1 N4 N N20 0 15.869 39.268 -7.978 +H3C N2 N5 N NH2 0 14.325 40.792 -7.233 +H3C H1 H1 H H 0 19.769 40.843 -1.199 +H3C H2 H2 H H 0 22.742 43.541 -1.609 +H3C H3 H3 H H 0 22.635 43.213 -3.901 +H3C H4 H4 H H 0 19.378 40.735 -5.154 +H3C H5 H5 H H 0 17.852 40.032 -6.802 +H3C H6 H6 H H 0 21.818 39.861 -7.468 +H3C H7 H7 H H 0 21.444 38.673 -9.423 +H3C H8 H8 H H 0 16.783 36.958 -7.821 +H3C H9 H9 H H 0 17.204 36.709 -9.328 +H3C H10 H10 H H 0 15.688 37.001 -8.968 +H3C H11 H11 H H 0 16.947 38.509 -11.063 +H3C H13 H13 H H 0 15.775 40.263 -11.731 +H3C H15 H15 H H 0 14.390 40.455 -6.429 +H3C H16 H16 H H 0 13.777 41.457 -7.377 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +H3C N5 N(CC[6a]) +H3C C18 C(C[6a]C[6a]2)(N) +H3C C15 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN){1|C<3>,1|H<1>} +H3C C14 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +H3C N4 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +H3C C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +H3C C17 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<2>,1|C<3>} +H3C C13 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNO){1|C<3>,2|H<1>} +H3C C12 C(C[6a]C[6a]N[6a])(NC[6a]H)(O) +H3C O O(CC[6a]N) +H3C N3 N(C[6a]C[6a]2)(CC[6a]O)(H) +H3C C8 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|C<4>,1|H<1>} +H3C C7 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]N)(H){1|C<4>,1|F<1>,1|H<1>,1|N<2>,2|C<3>} +H3C C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +H3C C10 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +H3C C11 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(F){1|C<4>,1|N<2>,2|C<3>,2|H<1>} +H3C F F(C[6a]C[6a]2) +H3C C6 C[6a](C[6]C[6]N[6]C)(C[6a]C[6a]F)(C[6a]C[6a]H){1|N<3>,2|H<1>,3|C<3>} +H3C C2 C[6](C[6a]C[6a]2)(C[6]C[6]H)(N[6]C[6])(CH3){1|F<1>,1|N<3>,1|S<2>,2|C<3>,2|H<1>} +H3C C1 C(C[6]C[6a]C[6]N[6])(H)3 +H3C C5 C[6](C[6]C[6a]N[6]C)(C[6]S[6]H)(H){3|C<3>} +H3C C4 C[6](C[6]C[6]H)(S[6]C[6])(H){1|C<3>,1|C<4>,1|N<2>,1|N<3>} +H3C S S[6](C[6]C[6]H)(C[6]N[6]N){1|C<4>,1|H<1>} +H3C C3 C[6](N[6]C[6])(S[6]C[6])(NHH){1|C<4>,1|H<1>,2|C<3>} +H3C N1 N[6](C[6]C[6a]C[6]C)(C[6]S[6]N){1|H<1>,3|C<3>} +H3C N2 N(C[6]N[6]S[6])(H)2 +H3C H1 H(C[6a]C[6a]N[6a]) +H3C H2 H(C[6a]C[6a]2) +H3C H3 H(C[6a]C[6a]2) +H3C H4 H(NC[6a]C) +H3C H5 H(C[6a]C[6a]2) +H3C H6 H(C[6a]C[6a]2) +H3C H7 H(C[6a]C[6a]2) +H3C H8 H(CC[6]HH) +H3C H9 H(CC[6]HH) +H3C H10 H(CC[6]HH) +H3C H11 H(C[6]C[6]2) +H3C H13 H(C[6]C[6]S[6]) +H3C H15 H(NC[6]H) +H3C H16 H(NC[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -H3C C11 F SINGLE n 1.351 0.0200 1.351 0.0200 -H3C C5 C4 DOUBLE n 1.320 0.0100 1.320 0.0100 -H3C C2 C5 SINGLE n 1.506 0.0200 1.506 0.0200 -H3C C4 S SINGLE n 1.753 0.0200 1.753 0.0200 -H3C C10 C11 DOUBLE y 1.374 0.0100 1.374 0.0100 -H3C C11 C6 SINGLE y 1.385 0.0100 1.385 0.0100 -H3C C2 C1 SINGLE n 1.516 0.0100 1.516 0.0100 -H3C C9 C10 SINGLE y 1.385 0.0100 1.385 0.0100 -H3C C6 C2 SINGLE n 1.536 0.0100 1.536 0.0100 -H3C C2 N1 SINGLE n 1.466 0.0158 1.466 0.0158 -H3C C7 C6 DOUBLE y 1.385 0.0100 1.385 0.0100 -H3C S C3 SINGLE n 1.753 0.0200 1.753 0.0200 -H3C C8 C9 DOUBLE y 1.388 0.0100 1.388 0.0100 -H3C C3 N1 DOUBLE n 1.340 0.0200 1.340 0.0200 -H3C C3 N2 SINGLE n 1.323 0.0200 1.323 0.0200 -H3C C8 C7 SINGLE y 1.388 0.0100 1.388 0.0100 -H3C N3 C8 SINGLE n 1.417 0.0100 1.417 0.0100 -H3C C12 O DOUBLE n 1.228 0.0106 1.228 0.0106 -H3C C12 N3 SINGLE n 1.352 0.0123 1.352 0.0123 +H3C C11 F SINGLE n 1.353 0.0200 1.353 0.0200 +H3C C5 C4 DOUBLE n 1.320 0.0100 1.320 0.0100 +H3C C2 C5 SINGLE n 1.522 0.0189 1.522 0.0189 +H3C C4 S SINGLE n 1.724 0.0192 1.724 0.0192 +H3C C10 C11 DOUBLE y 1.377 0.0100 1.377 0.0100 +H3C C11 C6 SINGLE y 1.388 0.0100 1.388 0.0100 +H3C C2 C1 SINGLE n 1.526 0.0117 1.526 0.0117 +H3C C9 C10 SINGLE y 1.381 0.0107 1.381 0.0107 +H3C C6 C2 SINGLE n 1.529 0.0100 1.529 0.0100 +H3C C2 N1 SINGLE n 1.465 0.0136 1.465 0.0136 +H3C C7 C6 DOUBLE y 1.390 0.0100 1.390 0.0100 +H3C S C3 SINGLE n 1.766 0.0100 1.766 0.0100 +H3C C8 C9 DOUBLE y 1.389 0.0105 1.389 0.0105 +H3C C3 N1 DOUBLE n 1.322 0.0200 1.322 0.0200 +H3C C3 N2 SINGLE n 1.322 0.0152 1.322 0.0152 +H3C C8 C7 SINGLE y 1.391 0.0100 1.391 0.0100 +H3C N3 C8 SINGLE n 1.417 0.0100 1.417 0.0100 +H3C C12 O DOUBLE n 1.224 0.0100 1.224 0.0100 +H3C C12 N3 SINGLE n 1.350 0.0115 1.350 0.0115 H3C C13 C12 SINGLE n 1.503 0.0100 1.503 0.0100 H3C C17 C13 DOUBLE y 1.385 0.0100 1.385 0.0100 -H3C N4 C13 SINGLE y 1.338 0.0100 1.338 0.0100 -H3C C16 C17 SINGLE y 1.383 0.0120 1.383 0.0120 -H3C C14 N4 DOUBLE y 1.338 0.0130 1.338 0.0130 -H3C C15 C16 DOUBLE y 1.399 0.0124 1.399 0.0124 -H3C C15 C14 SINGLE y 1.395 0.0100 1.395 0.0100 -H3C C18 C15 SINGLE n 1.440 0.0102 1.440 0.0102 -H3C N5 C18 TRIPLE n 1.149 0.0200 1.149 0.0200 -H3C C14 H1 SINGLE n 1.082 0.0130 0.945 0.0109 -H3C C16 H2 SINGLE n 1.082 0.0130 0.943 0.0178 -H3C C17 H3 SINGLE n 1.082 0.0130 0.939 0.0148 -H3C N3 H4 SINGLE n 1.016 0.0100 0.876 0.0200 -H3C C7 H5 SINGLE n 1.082 0.0130 0.934 0.0100 -H3C C9 H6 SINGLE n 1.082 0.0130 0.939 0.0128 -H3C C10 H7 SINGLE n 1.082 0.0130 0.941 0.0167 -H3C C1 H8 SINGLE n 1.089 0.0100 0.969 0.0168 -H3C C1 H9 SINGLE n 1.089 0.0100 0.969 0.0168 -H3C C1 H10 SINGLE n 1.089 0.0100 0.969 0.0168 -H3C C5 H11 SINGLE n 1.082 0.0130 0.954 0.0200 -H3C C4 H13 SINGLE n 1.082 0.0130 0.944 0.0181 -H3C N2 H15 SINGLE n 1.016 0.0100 0.875 0.0200 -H3C N2 H16 SINGLE n 1.016 0.0100 0.875 0.0200 +H3C N4 C13 SINGLE y 1.338 0.0100 1.338 0.0100 +H3C C16 C17 SINGLE y 1.377 0.0100 1.377 0.0100 +H3C C14 N4 DOUBLE y 1.330 0.0100 1.330 0.0100 +H3C C15 C16 DOUBLE y 1.390 0.0100 1.390 0.0100 +H3C C15 C14 SINGLE y 1.399 0.0107 1.399 0.0107 +H3C C18 C15 SINGLE n 1.438 0.0100 1.438 0.0100 +H3C N5 C18 TRIPLE n 1.143 0.0104 1.143 0.0104 +H3C C14 H1 SINGLE n 1.085 0.0150 0.944 0.0108 +H3C C16 H2 SINGLE n 1.085 0.0150 0.943 0.0163 +H3C C17 H3 SINGLE n 1.085 0.0150 0.933 0.0200 +H3C N3 H4 SINGLE n 1.013 0.0120 0.873 0.0200 +H3C C7 H5 SINGLE n 1.085 0.0150 0.936 0.0100 +H3C C9 H6 SINGLE n 1.085 0.0150 0.940 0.0138 +H3C C10 H7 SINGLE n 1.085 0.0150 0.938 0.0142 +H3C C1 H8 SINGLE n 1.092 0.0100 0.971 0.0107 +H3C C1 H9 SINGLE n 1.092 0.0100 0.971 0.0107 +H3C C1 H10 SINGLE n 1.092 0.0100 0.971 0.0107 +H3C C5 H11 SINGLE n 1.085 0.0150 0.944 0.0200 +H3C C4 H13 SINGLE n 1.085 0.0150 0.942 0.0200 +H3C N2 H15 SINGLE n 1.013 0.0120 0.873 0.0200 +H3C N2 H16 SINGLE n 1.013 0.0120 0.873 0.0200 loop_ _chem_comp_angle.comp_id @@ -120,73 +166,73 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -H3C C15 C18 N5 177.968 1.50 -H3C C16 C15 C14 117.629 1.50 -H3C C16 C15 C18 122.884 1.50 -H3C C14 C15 C18 119.486 3.00 -H3C N4 C14 C15 123.009 1.50 -H3C N4 C14 H1 118.421 1.50 -H3C C15 C14 H1 118.570 1.50 -H3C C13 N4 C14 117.532 1.50 -H3C C17 C16 C15 119.753 1.50 -H3C C17 C16 H2 120.178 1.50 -H3C C15 C16 H2 120.069 1.50 -H3C C13 C17 C16 118.884 1.50 -H3C C13 C17 H3 120.720 1.50 -H3C C16 C17 H3 120.395 1.50 -H3C C12 C13 C17 119.732 1.50 -H3C C12 C13 N4 117.075 1.50 -H3C C17 C13 N4 123.193 1.50 -H3C O C12 N3 125.177 1.50 -H3C O C12 C13 121.024 1.50 -H3C N3 C12 C13 113.799 1.50 -H3C C8 N3 C12 128.122 1.50 -H3C C8 N3 H4 116.320 1.66 -H3C C12 N3 H4 115.558 1.81 -H3C C9 C8 C7 120.147 2.01 -H3C C9 C8 N3 119.774 2.93 -H3C C7 C8 N3 120.080 3.00 -H3C C6 C7 C8 119.303 1.50 -H3C C6 C7 H5 120.063 1.50 -H3C C8 C7 H5 120.634 1.50 -H3C C10 C9 C8 120.192 1.50 -H3C C10 C9 H6 119.874 1.50 -H3C C8 C9 H6 119.935 1.50 -H3C C11 C10 C9 118.676 1.50 -H3C C11 C10 H7 120.520 1.50 -H3C C9 C10 H7 120.804 1.50 -H3C F C11 C10 117.947 1.50 -H3C F C11 C6 119.285 1.50 -H3C C10 C11 C6 122.768 1.50 -H3C C11 C6 C2 120.542 1.50 -H3C C11 C6 C7 118.915 1.66 -H3C C2 C6 C7 120.542 1.50 -H3C C5 C2 C1 110.115 2.66 -H3C C5 C2 C6 111.501 2.34 -H3C C5 C2 N1 113.884 2.10 -H3C C1 C2 C6 110.263 2.03 -H3C C1 C2 N1 109.088 1.95 -H3C C6 C2 N1 110.460 2.74 -H3C C2 C1 H8 109.471 1.50 -H3C C2 C1 H9 109.471 1.50 -H3C C2 C1 H10 109.471 1.50 -H3C H8 C1 H9 109.460 1.50 -H3C H8 C1 H10 109.460 1.50 -H3C H9 C1 H10 109.460 1.50 -H3C C4 C5 C2 121.594 3.00 -H3C C4 C5 H11 119.794 1.50 -H3C C2 C5 H11 118.612 1.79 -H3C C5 C4 S 124.648 3.00 -H3C C5 C4 H13 118.926 1.78 -H3C S C4 H13 116.426 2.88 -H3C C4 S C3 120.000 3.00 -H3C S C3 N1 126.527 2.33 -H3C S C3 N2 114.807 3.00 -H3C N1 C3 N2 118.666 1.93 -H3C C2 N1 C3 118.328 2.71 -H3C C3 N2 H15 119.889 1.50 -H3C C3 N2 H16 119.889 1.50 -H3C H15 N2 H16 120.221 2.14 +H3C C15 C18 N5 180.000 3.00 +H3C C16 C15 C14 118.749 1.50 +H3C C16 C15 C18 121.287 1.50 +H3C C14 C15 C18 119.964 1.50 +H3C N4 C14 C15 122.636 1.50 +H3C N4 C14 H1 118.344 1.50 +H3C C15 C14 H1 119.020 1.50 +H3C C13 N4 C14 116.859 1.50 +H3C C17 C16 C15 119.826 1.50 +H3C C17 C16 H2 119.812 1.50 +H3C C15 C16 H2 120.362 1.50 +H3C C13 C17 C16 118.775 1.50 +H3C C13 C17 H3 120.715 1.50 +H3C C16 C17 H3 120.510 1.50 +H3C C12 C13 C17 119.691 1.50 +H3C C12 C13 N4 117.154 1.50 +H3C C17 C13 N4 123.154 1.50 +H3C O C12 N3 125.063 1.50 +H3C O C12 C13 120.979 1.50 +H3C N3 C12 C13 113.958 1.50 +H3C C8 N3 C12 127.949 1.50 +H3C C8 N3 H4 116.376 3.00 +H3C C12 N3 H4 115.675 3.00 +H3C C9 C8 C7 119.954 3.00 +H3C C9 C8 N3 119.864 3.00 +H3C C7 C8 N3 120.182 3.00 +H3C C6 C7 C8 119.270 1.50 +H3C C6 C7 H5 120.302 1.50 +H3C C8 C7 H5 120.428 1.50 +H3C C10 C9 C8 120.204 1.50 +H3C C10 C9 H6 119.905 1.50 +H3C C8 C9 H6 119.887 1.50 +H3C C11 C10 C9 118.684 1.50 +H3C C11 C10 H7 120.422 1.50 +H3C C9 C10 H7 120.895 1.50 +H3C F C11 C10 117.967 1.50 +H3C F C11 C6 119.082 1.50 +H3C C10 C11 C6 122.951 1.50 +H3C C11 C6 C2 120.529 3.00 +H3C C11 C6 C7 118.942 2.58 +H3C C2 C6 C7 120.529 3.00 +H3C C5 C2 C1 107.650 3.00 +H3C C5 C2 C6 112.465 1.50 +H3C C5 C2 N1 113.561 3.00 +H3C C1 C2 C6 111.045 3.00 +H3C C1 C2 N1 108.799 3.00 +H3C C6 C2 N1 110.843 3.00 +H3C C2 C1 H8 109.390 1.50 +H3C C2 C1 H9 109.390 1.50 +H3C C2 C1 H10 109.390 1.50 +H3C H8 C1 H9 109.419 1.50 +H3C H8 C1 H10 109.419 1.50 +H3C H9 C1 H10 109.419 1.50 +H3C C4 C5 C2 121.635 3.00 +H3C C4 C5 H11 119.896 1.50 +H3C C2 C5 H11 118.469 3.00 +H3C C5 C4 S 123.940 3.00 +H3C C5 C4 H13 118.644 3.00 +H3C S C4 H13 117.416 3.00 +H3C C4 S C3 103.353 3.00 +H3C S C3 N1 126.734 3.00 +H3C S C3 N2 114.644 3.00 +H3C N1 C3 N2 118.622 3.00 +H3C C2 N1 C3 118.677 3.00 +H3C C3 N2 H15 119.809 3.00 +H3C C3 N2 H16 119.809 3.00 +H3C H15 N2 H16 120.382 3.00 loop_ _chem_comp_tor.comp_id @@ -198,31 +244,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -H3C sp2_sp2_15 C9 C8 N3 C12 180.000 5.0 2 -H3C const_38 C6 C7 C8 N3 180.000 10.0 2 -H3C const_sp2_sp2_3 N3 C8 C9 C10 180.000 5.0 2 -H3C const_17 C11 C6 C7 C8 0.000 10.0 2 -H3C const_sp2_sp2_5 C11 C10 C9 C8 0.000 5.0 2 -H3C const_10 C9 C10 C11 F 180.000 10.0 2 -H3C const_16 F C11 C6 C2 0.000 10.0 2 -H3C sp2_sp3_8 C11 C6 C2 C1 -90.000 10.0 6 -H3C sp3_sp3_1 H8 C1 C2 C5 180.000 10.0 3 -H3C sp2_sp3_2 C4 C5 C2 C1 120.000 10.0 6 -H3C sp2_sp3_14 C3 N1 C2 C1 120.000 10.0 6 -H3C other_tor_1 N5 C18 C15 C16 90.000 10.0 1 -H3C sp2_sp2_1 S C4 C5 C2 0.000 5.0 2 -H3C sp2_sp2_5 C5 C4 S C3 0.000 5.0 2 -H3C sp2_sp2_8 N2 C3 S C4 180.000 5.0 2 -H3C sp2_sp2_10 N2 C3 N1 C2 180.000 5.0 2 -H3C sp2_sp2_11 S C3 N2 H15 180.000 5.0 2 -H3C const_42 N4 C14 C15 C18 180.000 10.0 2 -H3C const_23 C18 C15 C16 C17 180.000 10.0 2 -H3C const_35 C15 C14 N4 C13 0.000 10.0 2 -H3C const_34 C12 C13 N4 C14 180.000 10.0 2 -H3C const_25 C15 C16 C17 C13 0.000 10.0 2 -H3C const_31 C12 C13 C17 C16 180.000 10.0 2 -H3C sp2_sp2_25 O C12 C13 C17 0.000 5.0 2 -H3C sp2_sp2_21 O C12 N3 C8 0.000 5.0 2 +H3C sp2_sp2_1 C9 C8 N3 C12 180.000 5.0 2 +H3C const_0 C6 C7 C8 N3 180.000 0.0 1 +H3C const_1 N3 C8 C9 C10 180.000 0.0 1 +H3C const_2 C11 C6 C7 C8 0.000 0.0 1 +H3C const_3 C11 C10 C9 C8 0.000 0.0 1 +H3C const_4 C9 C10 C11 F 180.000 0.0 1 +H3C const_5 F C11 C6 C2 0.000 0.0 1 +H3C sp2_sp3_1 C11 C6 C2 C1 -90.000 20.0 6 +H3C sp3_sp3_1 H8 C1 C2 C5 180.000 10.0 3 +H3C sp2_sp3_2 C4 C5 C2 C1 120.000 20.0 6 +H3C sp2_sp3_3 C3 N1 C2 C1 120.000 20.0 6 +H3C sp2_sp2_2 S C4 C5 C2 0.000 5.0 1 +H3C sp2_sp2_3 C5 C4 S C3 0.000 5.0 1 +H3C sp2_sp2_4 N2 C3 S C4 180.000 5.0 1 +H3C sp2_sp2_5 N2 C3 N1 C2 180.000 5.0 1 +H3C sp2_sp2_6 S C3 N2 H15 180.000 5.0 2 +H3C const_6 N4 C14 C15 C18 180.000 0.0 1 +H3C const_7 C18 C15 C16 C17 180.000 0.0 1 +H3C const_8 C15 C14 N4 C13 0.000 0.0 1 +H3C const_9 C12 C13 N4 C14 180.000 0.0 1 +H3C const_10 C15 C16 C17 C13 0.000 0.0 1 +H3C const_11 C12 C13 C17 C16 180.000 0.0 1 +H3C sp2_sp2_7 O C12 C13 C17 0.000 5.0 2 +H3C sp2_sp2_8 O C12 N3 C8 0.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -241,16 +286,16 @@ _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd H3C plan-1 C10 0.020 H3C plan-1 C11 0.020 -H3C plan-1 C2 0.020 -H3C plan-1 C6 0.020 -H3C plan-1 C7 0.020 -H3C plan-1 C8 0.020 -H3C plan-1 C9 0.020 -H3C plan-1 F 0.020 -H3C plan-1 H5 0.020 -H3C plan-1 H6 0.020 -H3C plan-1 H7 0.020 -H3C plan-1 N3 0.020 +H3C plan-1 C2 0.020 +H3C plan-1 C6 0.020 +H3C plan-1 C7 0.020 +H3C plan-1 C8 0.020 +H3C plan-1 C9 0.020 +H3C plan-1 F 0.020 +H3C plan-1 H5 0.020 +H3C plan-1 H6 0.020 +H3C plan-1 H7 0.020 +H3C plan-1 N3 0.020 H3C plan-2 C12 0.020 H3C plan-2 C13 0.020 H3C plan-2 C14 0.020 @@ -258,34 +303,58 @@ H3C plan-2 C15 0.020 H3C plan-2 C16 0.020 H3C plan-2 C17 0.020 H3C plan-2 C18 0.020 -H3C plan-2 H1 0.020 -H3C plan-2 H2 0.020 -H3C plan-2 H3 0.020 -H3C plan-2 N4 0.020 +H3C plan-2 H1 0.020 +H3C plan-2 H2 0.020 +H3C plan-2 H3 0.020 +H3C plan-2 N4 0.020 H3C plan-3 C12 0.020 H3C plan-3 C13 0.020 -H3C plan-3 N3 0.020 -H3C plan-3 O 0.020 +H3C plan-3 N3 0.020 +H3C plan-3 O 0.020 H3C plan-4 C12 0.020 -H3C plan-4 C8 0.020 -H3C plan-4 H4 0.020 -H3C plan-4 N3 0.020 -H3C plan-5 C2 0.020 -H3C plan-5 C4 0.020 -H3C plan-5 C5 0.020 +H3C plan-4 C8 0.020 +H3C plan-4 H4 0.020 +H3C plan-4 N3 0.020 +H3C plan-5 C2 0.020 +H3C plan-5 C4 0.020 +H3C plan-5 C5 0.020 H3C plan-5 H11 0.020 -H3C plan-6 C4 0.020 -H3C plan-6 C5 0.020 +H3C plan-6 C4 0.020 +H3C plan-6 C5 0.020 H3C plan-6 H13 0.020 -H3C plan-6 S 0.020 -H3C plan-7 C3 0.020 -H3C plan-7 N1 0.020 -H3C plan-7 N2 0.020 -H3C plan-7 S 0.020 -H3C plan-8 C3 0.020 +H3C plan-6 S 0.020 +H3C plan-7 C3 0.020 +H3C plan-7 N1 0.020 +H3C plan-7 N2 0.020 +H3C plan-7 S 0.020 +H3C plan-8 C3 0.020 H3C plan-8 H15 0.020 H3C plan-8 H16 0.020 -H3C plan-8 N2 0.020 +H3C plan-8 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +H3C ring-1 C8 YES +H3C ring-1 C7 YES +H3C ring-1 C9 YES +H3C ring-1 C10 YES +H3C ring-1 C11 YES +H3C ring-1 C6 YES +H3C ring-2 C2 NO +H3C ring-2 C5 NO +H3C ring-2 C4 NO +H3C ring-2 S NO +H3C ring-2 C3 NO +H3C ring-2 N1 NO +H3C ring-3 C15 YES +H3C ring-3 C14 YES +H3C ring-3 N4 YES +H3C ring-3 C16 YES +H3C ring-3 C17 YES +H3C ring-3 C13 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -293,19 +362,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -H3C InChI InChI 1.03 InChI=1S/C18H14FN5OS/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-8,10H,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1 -H3C InChIKey InChI 1.03 VLLFGVHGKLDDLW-SFHVURJKSA-N -H3C SMILES_CANONICAL CACTVS 3.385 C[C@]1(C=CSC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F -H3C SMILES CACTVS 3.385 C[C]1(C=CSC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F -H3C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@]1(C=CSC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N -H3C SMILES "OpenEye OEToolkits" 2.0.7 CC1(C=CSC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N +H3C InChI InChI 1.03 "InChI=1S/C18H14FN5OS/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-8,10H,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1" +H3C InChIKey InChI 1.03 VLLFGVHGKLDDLW-SFHVURJKSA-N +H3C SMILES_CANONICAL CACTVS 3.385 "C[C@]1(C=CSC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F" +H3C SMILES CACTVS 3.385 "C[C]1(C=CSC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F" +H3C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@]1(C=CSC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N" +H3C SMILES "OpenEye OEToolkits" 2.0.7 "CC1(C=CSC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -H3C acedrg 243 "dictionary generator" -H3C acedrg_database 11 "data source" -H3C rdkit 2017.03.2 "Chemoinformatics tool" -H3C refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H3C acedrg 326 "dictionary generator" +H3C acedrg_database 12 "data source" +H3C rdkit 2023.03.3 "Chemoinformatics tool" +H3C servalcat 0.4.120 'optimization tool' diff --git a/h/H3K.cif b/h/H3K.cif index 3fe84e704..156ec6638 100644 --- a/h/H3K.cif +++ b/h/H3K.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,117 +7,167 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -H3K H3K 1-{5-bromo-2-[(3R)-3-hydroxypiperidin-1-yl]phenyl}-3-(5-cyanopyrazin-2-yl)urea NON-POLYMER 43 26 . -# +H3K H3K "1-{5-bromo-2-[(3R)-3-hydroxypiperidin-1-yl]phenyl}-3-(5-cyanopyrazin-2-yl)urea" NON-POLYMER 43 26 . + data_comp_H3K -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -H3K N6 N NSP 0 10.929 -5.067 14.270 -H3K C17 C CSP 0 11.710 -4.792 13.472 -H3K C15 C CR6 0 12.630 -4.384 12.428 -H3K N4 N NRD6 0 12.629 -3.085 12.123 -H3K C14 C CR16 0 13.464 -2.661 11.164 -H3K C16 C CR16 0 13.466 -5.274 11.778 -H3K N5 N NRD6 0 14.307 -4.870 10.817 -H3K C13 C CR6 0 14.319 -3.562 10.499 -H3K N3 N NH1 0 15.205 -3.150 9.487 -H3K C12 C C 0 16.406 -3.687 9.066 -H3K O2 O O 0 16.520 -4.062 7.904 -H3K N2 N NH1 0 17.407 -3.761 10.003 -H3K C11 C CR6 0 18.697 -4.293 9.818 -H3K C10 C CR16 0 19.611 -3.596 9.029 -H3K C9 C CR6 0 20.871 -4.118 8.850 -H3K BR BR BR 0 22.111 -3.163 7.775 -H3K C8 C CR16 0 21.255 -5.322 9.434 -H3K C7 C CR16 0 20.346 -6.019 10.220 -H3K C6 C CR6 0 19.049 -5.521 10.428 -H3K N1 N NT 0 18.135 -6.231 11.225 -H3K C4 C CH2 0 17.760 -7.582 10.781 -H3K C3 C CH2 0 16.498 -8.065 11.467 -H3K C2 C CH2 0 16.614 -7.953 12.984 -H3K C5 C CH2 0 18.324 -6.168 12.679 -H3K C1 C CH1 0 17.044 -6.556 13.399 -H3K O1 O OH1 0 17.258 -6.514 14.811 -H3K H16 H H 0 13.473 -1.748 10.940 -H3K H17 H H 0 13.449 -6.187 12.010 -H3K H15 H H 0 14.964 -2.424 9.038 -H3K H14 H H 0 17.229 -3.443 10.804 -H3K H13 H H 0 19.364 -2.780 8.628 -H3K H12 H H 0 22.123 -5.662 9.298 -H3K H11 H H 0 20.589 -6.834 10.622 -H3K H7 H H 0 17.620 -7.576 9.810 -H3K H8 H H 0 18.496 -8.200 10.978 -H3K H6 H H 0 16.333 -9.004 11.216 -H3K H5 H H 0 15.734 -7.529 11.153 -H3K H4 H H 0 17.271 -8.602 13.318 -H3K H3 H H 0 15.749 -8.158 13.401 -H3K H10 H H 0 18.584 -5.258 12.940 -H3K H9 H H 0 19.047 -6.778 12.942 -H3K H1 H H 0 16.332 -5.912 13.163 -H3K H2 H H 0 16.514 -6.493 15.202 +H3K N6 N6 N NSP 0 9.298 -1.713 -0.508 +H3K C17 C17 C CSP 0 8.195 -1.417 -0.455 +H3K C15 C15 C CR6 0 6.795 -1.040 -0.389 +H3K N4 N4 N N20 0 6.359 -0.177 -1.315 +H3K C14 C14 C CR16 0 5.076 0.165 -1.259 +H3K C16 C16 C CR16 0 5.966 -1.557 0.591 +H3K N5 N5 N N20 0 4.680 -1.208 0.648 +H3K C13 C13 C CR6 0 4.223 -0.341 -0.259 +H3K N3 N3 N NH1 0 2.852 -0.047 -0.117 +H3K C12 C12 C C 0 1.902 0.599 -0.910 +H3K O2 O2 O O 0 2.201 0.879 -2.065 +H3K N2 N2 N NH1 0 0.677 0.898 -0.334 +H3K C11 C11 C CR6 0 -0.456 1.622 -0.809 +H3K C10 C10 C CR16 0 -0.283 2.602 -1.789 +H3K C9 C9 C CR6 0 -1.349 3.309 -2.234 +H3K BR BR BR BR 0 -1.077 4.643 -3.558 +H3K C8 C8 C CR16 0 -2.619 3.074 -1.760 +H3K C7 C7 C CR16 0 -2.819 2.097 -0.802 +H3K C6 C6 C CR6 0 -1.763 1.366 -0.236 +H3K N1 N1 N NH0 0 -2.127 0.343 0.717 +H3K C4 C4 C CH2 0 -1.582 -1.039 0.740 +H3K C3 C3 C CH2 0 -2.682 -2.098 0.725 +H3K C2 C2 C CH2 0 -3.776 -1.819 1.756 +H3K C5 C5 C CH2 0 -3.045 0.572 1.846 +H3K C1 C1 C CH1 0 -4.239 -0.365 1.730 +H3K O1 O1 O OH1 0 -5.143 -0.161 2.816 +H3K H16 H16 H H 0 4.740 0.773 -1.887 +H3K H17 H17 H H 0 6.309 -2.163 1.228 +H3K H15 H15 H H 0 2.515 -0.347 0.642 +H3K H14 H14 H H 0 0.608 0.674 0.504 +H3K H13 H13 H H 0 0.579 2.797 -2.117 +H3K H12 H12 H H 0 -3.348 3.569 -2.091 +H3K H11 H11 H H 0 -3.687 1.941 -0.480 +H3K H7 H7 H H 0 -1.027 -1.160 1.541 +H3K H8 H8 H H 0 -1.008 -1.171 -0.044 +H3K H6 H6 H H 0 -2.280 -2.980 0.906 +H3K H5 H5 H H 0 -3.082 -2.133 -0.176 +H3K H4 H4 H H 0 -3.443 -2.037 2.662 +H3K H3 H3 H H 0 -4.553 -2.405 1.579 +H3K H10 H10 H H 0 -3.360 1.503 1.846 +H3K H9 H9 H H 0 -2.578 0.415 2.700 +H3K H1 H1 H H 0 -4.715 -0.189 0.874 +H3K H2 H2 H H 0 -5.885 -0.525 2.645 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +H3K N6 N(CC[6a]) +H3K C17 C(C[6a]C[6a]N[6a])(N) +H3K C15 C[6a](C[6a]N[6a]H)(N[6a]C[6a])(CN){1|C<3>,1|H<1>} +H3K N4 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|H<1>,1|N<2>,1|N<3>} +H3K C14 C[6a](C[6a]N[6a]N)(N[6a]C[6a])(H){1|C<2>,1|C<3>} +H3K C16 C[6a](C[6a]N[6a]C)(N[6a]C[6a])(H){1|C<3>,1|N<3>} +H3K N5 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<2>,1|H<1>,1|N<2>} +H3K C13 C[6a](C[6a]N[6a]H)(N[6a]C[6a])(NCH){1|C<3>,1|H<1>} +H3K N3 N(C[6a]C[6a]N[6a])(CNO)(H) +H3K C12 C(NC[6a]H)2(O) +H3K O2 O(CNN) +H3K N2 N(C[6a]C[6a]2)(CNO)(H) +H3K C11 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(NCH){1|Br<1>,1|C<3>,1|H<1>,2|C<4>} +H3K C10 C[6a](C[6a]C[6a]Br)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +H3K C9 C[6a](C[6a]C[6a]H)2(Br){1|C<3>,1|H<1>,1|N<3>} +H3K BR Br(C[6a]C[6a]2) +H3K C8 C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +H3K C7 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|Br<1>,1|C<3>,1|N<3>,2|C<4>} +H3K C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(N[6]C[6]2){1|C<3>,2|C<4>,6|H<1>} +H3K N1 N[6](C[6a]C[6a]2)(C[6]C[6]HH)2{1|C<4>,1|N<3>,1|O<2>,2|C<3>,4|H<1>} +H3K C4 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{1|C<4>,2|C<3>,4|H<1>} +H3K C3 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>} +H3K C2 C[6](C[6]C[6]HH)(C[6]C[6]HO)(H)2{1|N<3>,4|H<1>} +H3K C5 C[6](N[6]C[6a]C[6])(C[6]C[6]HO)(H)2{1|C<4>,2|C<3>,4|H<1>} +H3K C1 C[6](C[6]C[6]HH)(C[6]N[6]HH)(OH)(H){1|C<3>,1|C<4>,2|H<1>} +H3K O1 O(C[6]C[6]2H)(H) +H3K H16 H(C[6a]C[6a]N[6a]) +H3K H17 H(C[6a]C[6a]N[6a]) +H3K H15 H(NC[6a]C) +H3K H14 H(NC[6a]C) +H3K H13 H(C[6a]C[6a]2) +H3K H12 H(C[6a]C[6a]2) +H3K H11 H(C[6a]C[6a]2) +H3K H7 H(C[6]C[6]N[6]H) +H3K H8 H(C[6]C[6]N[6]H) +H3K H6 H(C[6]C[6]2H) +H3K H5 H(C[6]C[6]2H) +H3K H4 H(C[6]C[6]2H) +H3K H3 H(C[6]C[6]2H) +H3K H10 H(C[6]C[6]N[6]H) +H3K H9 H(C[6]C[6]N[6]H) +H3K H1 H(C[6]C[6]2O) +H3K H2 H(OC[6]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -H3K C9 BR SINGLE n 1.899 0.0119 1.899 0.0119 -H3K C12 O2 DOUBLE n 1.225 0.0102 1.225 0.0102 -H3K C10 C9 DOUBLE y 1.371 0.0138 1.371 0.0138 -H3K C9 C8 SINGLE y 1.386 0.0155 1.386 0.0155 -H3K C11 C10 SINGLE y 1.391 0.0107 1.391 0.0107 -H3K N3 C12 SINGLE n 1.380 0.0100 1.380 0.0100 -H3K C12 N2 SINGLE n 1.371 0.0114 1.371 0.0114 -H3K C8 C7 DOUBLE y 1.385 0.0103 1.385 0.0103 -H3K C13 N3 SINGLE n 1.404 0.0136 1.404 0.0136 -H3K N2 C11 SINGLE n 1.406 0.0122 1.406 0.0122 -H3K C11 C6 DOUBLE y 1.410 0.0100 1.410 0.0100 -H3K C7 C6 SINGLE y 1.396 0.0142 1.396 0.0142 -H3K C6 N1 SINGLE n 1.399 0.0192 1.399 0.0192 -H3K C14 C13 DOUBLE y 1.405 0.0124 1.405 0.0124 -H3K N5 C13 SINGLE y 1.335 0.0160 1.335 0.0160 -H3K N1 C4 SINGLE n 1.468 0.0100 1.468 0.0100 -H3K C4 C3 SINGLE n 1.512 0.0144 1.512 0.0144 -H3K N4 C14 SINGLE y 1.334 0.0134 1.334 0.0134 -H3K C16 N5 DOUBLE y 1.334 0.0106 1.334 0.0106 -H3K N1 C5 SINGLE n 1.465 0.0100 1.465 0.0100 -H3K C3 C2 SINGLE n 1.524 0.0100 1.524 0.0100 -H3K C15 N4 DOUBLE y 1.324 0.0159 1.324 0.0159 -H3K C15 C16 SINGLE y 1.379 0.0115 1.379 0.0115 -H3K C17 C15 SINGLE n 1.450 0.0100 1.450 0.0100 -H3K C5 C1 SINGLE n 1.518 0.0100 1.518 0.0100 -H3K N6 C17 TRIPLE n 1.149 0.0200 1.149 0.0200 -H3K C2 C1 SINGLE n 1.518 0.0100 1.518 0.0100 -H3K C1 O1 SINGLE n 1.428 0.0123 1.428 0.0123 -H3K C14 H16 SINGLE n 1.082 0.0130 0.940 0.0115 -H3K C16 H17 SINGLE n 1.082 0.0130 0.942 0.0200 -H3K N3 H15 SINGLE n 1.016 0.0100 0.887 0.0200 -H3K N2 H14 SINGLE n 1.016 0.0100 0.879 0.0200 -H3K C10 H13 SINGLE n 1.082 0.0130 0.942 0.0133 -H3K C8 H12 SINGLE n 1.082 0.0130 0.942 0.0176 -H3K C7 H11 SINGLE n 1.082 0.0130 0.941 0.0150 -H3K C4 H7 SINGLE n 1.089 0.0100 0.981 0.0123 -H3K C4 H8 SINGLE n 1.089 0.0100 0.981 0.0123 -H3K C3 H6 SINGLE n 1.089 0.0100 0.985 0.0100 -H3K C3 H5 SINGLE n 1.089 0.0100 0.985 0.0100 -H3K C2 H4 SINGLE n 1.089 0.0100 0.982 0.0174 -H3K C2 H3 SINGLE n 1.089 0.0100 0.982 0.0174 -H3K C5 H10 SINGLE n 1.089 0.0100 0.981 0.0161 -H3K C5 H9 SINGLE n 1.089 0.0100 0.981 0.0161 -H3K C1 H1 SINGLE n 1.089 0.0100 0.989 0.0181 -H3K O1 H2 SINGLE n 0.970 0.0120 0.841 0.0200 +H3K C9 BR SINGLE n 1.899 0.0100 1.899 0.0100 +H3K C12 O2 DOUBLE n 1.225 0.0119 1.225 0.0119 +H3K C10 C9 DOUBLE y 1.369 0.0170 1.369 0.0170 +H3K C9 C8 SINGLE y 1.389 0.0145 1.389 0.0145 +H3K C11 C10 SINGLE y 1.392 0.0100 1.392 0.0100 +H3K N3 C12 SINGLE n 1.382 0.0128 1.382 0.0128 +H3K C12 N2 SINGLE n 1.370 0.0123 1.370 0.0123 +H3K C8 C7 DOUBLE y 1.384 0.0100 1.384 0.0100 +H3K C13 N3 SINGLE n 1.401 0.0100 1.401 0.0100 +H3K N2 C11 SINGLE n 1.411 0.0121 1.411 0.0121 +H3K C11 C6 DOUBLE y 1.408 0.0165 1.408 0.0165 +H3K C7 C6 SINGLE y 1.393 0.0100 1.393 0.0100 +H3K C6 N1 SINGLE n 1.418 0.0130 1.418 0.0130 +H3K C14 C13 DOUBLE y 1.404 0.0100 1.404 0.0100 +H3K N5 C13 SINGLE y 1.333 0.0100 1.333 0.0100 +H3K N1 C4 SINGLE n 1.466 0.0130 1.466 0.0130 +H3K C4 C3 SINGLE n 1.513 0.0150 1.513 0.0150 +H3K N4 C14 SINGLE y 1.328 0.0100 1.328 0.0100 +H3K C16 N5 DOUBLE y 1.334 0.0106 1.334 0.0106 +H3K N1 C5 SINGLE n 1.460 0.0101 1.460 0.0101 +H3K C3 C2 SINGLE n 1.517 0.0136 1.517 0.0136 +H3K C15 N4 DOUBLE y 1.341 0.0100 1.341 0.0100 +H3K C15 C16 SINGLE y 1.385 0.0100 1.385 0.0100 +H3K C17 C15 SINGLE n 1.451 0.0100 1.451 0.0100 +H3K C5 C1 SINGLE n 1.517 0.0100 1.517 0.0100 +H3K N6 C17 TRIPLE n 1.143 0.0100 1.143 0.0100 +H3K C2 C1 SINGLE n 1.518 0.0100 1.518 0.0100 +H3K C1 O1 SINGLE n 1.426 0.0100 1.426 0.0100 +H3K C14 H16 SINGLE n 1.085 0.0150 0.938 0.0150 +H3K C16 H17 SINGLE n 1.085 0.0150 0.944 0.0200 +H3K N3 H15 SINGLE n 1.013 0.0120 0.881 0.0200 +H3K N2 H14 SINGLE n 1.013 0.0120 0.874 0.0200 +H3K C10 H13 SINGLE n 1.085 0.0150 0.944 0.0103 +H3K C8 H12 SINGLE n 1.085 0.0150 0.942 0.0146 +H3K C7 H11 SINGLE n 1.085 0.0150 0.941 0.0153 +H3K C4 H7 SINGLE n 1.092 0.0100 0.981 0.0132 +H3K C4 H8 SINGLE n 1.092 0.0100 0.981 0.0132 +H3K C3 H6 SINGLE n 1.092 0.0100 0.986 0.0100 +H3K C3 H5 SINGLE n 1.092 0.0100 0.986 0.0100 +H3K C2 H4 SINGLE n 1.092 0.0100 0.989 0.0200 +H3K C2 H3 SINGLE n 1.092 0.0100 0.989 0.0200 +H3K C5 H10 SINGLE n 1.092 0.0100 0.983 0.0160 +H3K C5 H9 SINGLE n 1.092 0.0100 0.983 0.0160 +H3K C1 H1 SINGLE n 1.092 0.0100 0.995 0.0100 +H3K O1 H2 SINGLE n 0.972 0.0180 0.840 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -126,82 +175,83 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -H3K C15 C17 N6 177.968 1.50 -H3K N4 C15 C16 121.374 1.50 -H3K N4 C15 C17 115.960 1.50 -H3K C16 C15 C17 122.666 1.50 -H3K C14 N4 C15 117.909 1.50 -H3K C13 C14 N4 121.142 1.50 -H3K C13 C14 H16 120.043 1.50 -H3K N4 C14 H16 118.815 1.50 -H3K N5 C16 C15 121.347 1.50 -H3K N5 C16 H17 118.837 1.50 -H3K C15 C16 H17 119.816 1.50 -H3K C13 N5 C16 117.424 1.50 -H3K N3 C13 C14 122.926 3.00 -H3K N3 C13 N5 116.269 2.68 -H3K C14 C13 N5 120.804 1.50 -H3K C12 N3 C13 130.315 1.50 -H3K C12 N3 H15 113.872 2.42 -H3K C13 N3 H15 115.813 1.88 -H3K O2 C12 N3 119.569 1.56 -H3K O2 C12 N2 124.116 1.50 -H3K N3 C12 N2 116.314 1.50 -H3K C12 N2 C11 126.436 2.10 -H3K C12 N2 H14 116.993 1.80 -H3K C11 N2 H14 116.571 2.05 -H3K C10 C11 N2 119.680 3.00 -H3K C10 C11 C6 121.092 1.50 -H3K N2 C11 C6 119.228 2.04 -H3K C9 C10 C11 119.185 1.50 -H3K C9 C10 H13 120.777 1.50 -H3K C11 C10 H13 120.039 1.50 -H3K BR C9 C10 118.583 1.50 -H3K BR C9 C8 119.245 1.50 -H3K C10 C9 C8 122.172 1.50 -H3K C9 C8 C7 119.360 1.50 -H3K C9 C8 H12 120.372 1.50 -H3K C7 C8 H12 120.268 1.50 -H3K C8 C7 C6 120.109 1.50 -H3K C8 C7 H11 120.626 1.50 -H3K C6 C7 H11 119.265 2.95 -H3K C11 C6 C7 118.083 2.56 -H3K C11 C6 N1 121.227 2.60 -H3K C7 C6 N1 120.690 1.50 -H3K C6 N1 C4 116.897 2.51 -H3K C6 N1 C5 116.897 2.51 -H3K C4 N1 C5 111.358 1.58 -H3K N1 C4 C3 111.365 1.91 -H3K N1 C4 H7 109.286 1.50 -H3K N1 C4 H8 109.286 1.50 -H3K C3 C4 H7 109.573 1.50 -H3K C3 C4 H8 109.573 1.50 -H3K H7 C4 H8 108.202 1.50 -H3K C4 C3 C2 111.236 1.50 -H3K C4 C3 H6 109.299 1.50 -H3K C4 C3 H5 109.299 1.50 -H3K C2 C3 H6 109.741 1.50 -H3K C2 C3 H5 109.741 1.50 -H3K H6 C3 H5 108.022 1.50 -H3K C3 C2 C1 111.244 1.50 -H3K C3 C2 H4 110.195 1.50 -H3K C3 C2 H3 110.195 1.50 -H3K C1 C2 H4 109.270 1.50 -H3K C1 C2 H3 109.270 1.50 -H3K H4 C2 H3 108.174 1.50 -H3K N1 C5 C1 110.258 1.51 -H3K N1 C5 H10 109.603 1.50 -H3K N1 C5 H9 109.603 1.50 -H3K C1 C5 H10 109.704 1.50 -H3K C1 C5 H9 109.704 1.50 -H3K H10 C5 H9 108.194 1.50 -H3K C5 C1 C2 109.730 1.50 -H3K C5 C1 O1 109.282 2.07 -H3K C5 C1 H1 108.950 1.50 -H3K C2 C1 O1 109.687 1.93 -H3K C2 C1 H1 109.129 1.50 -H3K O1 C1 H1 108.790 1.50 -H3K C1 O1 H2 109.099 3.00 +H3K C15 C17 N6 180.000 3.00 +H3K N4 C15 C16 122.970 1.50 +H3K N4 C15 C17 116.440 1.50 +H3K C16 C15 C17 120.591 1.50 +H3K C14 N4 C15 116.668 2.25 +H3K C13 C14 N4 120.873 1.50 +H3K C13 C14 H16 119.503 1.50 +H3K N4 C14 H16 119.624 1.50 +H3K N5 C16 C15 121.144 1.50 +H3K N5 C16 H17 119.072 1.50 +H3K C15 C16 H17 119.784 1.50 +H3K C13 N5 C16 117.499 2.11 +H3K N3 C13 C14 124.628 1.50 +H3K N3 C13 N5 114.525 3.00 +H3K C14 C13 N5 120.846 1.50 +H3K C12 N3 C13 129.766 3.00 +H3K C12 N3 H15 114.139 3.00 +H3K C13 N3 H15 116.095 3.00 +H3K O2 C12 N3 119.550 2.73 +H3K O2 C12 N2 124.153 1.50 +H3K N3 C12 N2 116.297 1.50 +H3K C12 N2 C11 126.409 3.00 +H3K C12 N2 H14 116.993 3.00 +H3K C11 N2 H14 116.597 3.00 +H3K C10 C11 N2 121.472 3.00 +H3K C10 C11 C6 120.982 2.33 +H3K N2 C11 C6 117.546 1.50 +H3K C9 C10 C11 119.381 1.50 +H3K C9 C10 H13 120.636 1.50 +H3K C11 C10 H13 119.983 1.50 +H3K BR C9 C10 118.619 1.50 +H3K BR C9 C8 119.258 1.50 +H3K C10 C9 C8 122.124 1.50 +H3K C9 C8 C7 119.320 1.50 +H3K C9 C8 H12 120.369 1.50 +H3K C7 C8 H12 120.310 1.50 +H3K C8 C7 C6 120.197 1.50 +H3K C8 C7 H11 120.702 1.50 +H3K C6 C7 H11 119.102 3.00 +H3K C11 C6 C7 117.996 3.00 +H3K C11 C6 N1 120.943 3.00 +H3K C7 C6 N1 121.060 2.31 +H3K C6 N1 C4 122.007 3.00 +H3K C6 N1 C5 122.007 3.00 +H3K C4 N1 C5 115.987 3.00 +H3K N1 C4 C3 110.782 2.63 +H3K N1 C4 H7 109.518 1.50 +H3K N1 C4 H8 109.518 1.50 +H3K C3 C4 H7 109.551 1.50 +H3K C3 C4 H8 109.551 1.50 +H3K H7 C4 H8 108.210 1.50 +H3K C4 C3 C2 111.201 1.50 +H3K C4 C3 H6 109.325 1.50 +H3K C4 C3 H5 109.325 1.50 +H3K C2 C3 H6 109.713 1.50 +H3K C2 C3 H5 109.713 1.50 +H3K H6 C3 H5 107.996 1.76 +H3K C3 C2 C1 111.128 1.50 +H3K C3 C2 H4 109.975 1.50 +H3K C3 C2 H3 109.975 1.50 +H3K C1 C2 H4 109.403 1.50 +H3K C1 C2 H3 109.403 1.50 +H3K H4 C2 H3 108.159 1.99 +H3K N1 C5 C1 110.123 2.57 +H3K N1 C5 H10 109.612 1.50 +H3K N1 C5 H9 109.612 1.50 +H3K C1 C5 H10 109.541 1.50 +H3K C1 C5 H9 109.541 1.50 +H3K H10 C5 H9 108.161 1.50 +H3K C5 C1 C2 109.997 1.66 +H3K C5 C1 O1 110.481 1.50 +H3K C5 C1 H1 109.339 1.50 +H3K C2 C1 O1 107.720 1.50 +H3K C2 C1 H1 109.150 1.50 +H3K O1 C1 H1 109.086 1.50 +H3K C1 O1 H2 109.469 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -212,31 +262,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -H3K sp2_sp2_13 C10 C11 N2 C12 180.000 5.0 2 -H3K const_sp2_sp2_2 C9 C10 C11 N2 180.000 5.0 2 -H3K const_35 N2 C11 C6 C7 180.000 10.0 2 -H3K const_sp2_sp2_6 C11 C10 C9 BR 180.000 5.0 2 -H3K const_10 C7 C8 C9 BR 180.000 10.0 2 -H3K const_13 C6 C7 C8 C9 0.000 10.0 2 -H3K const_17 C11 C6 C7 C8 0.000 10.0 2 -H3K sp2_sp2_17 C11 C6 N1 C4 180.000 5.0 2 -H3K sp2_sp3_4 C6 N1 C4 C3 180.000 10.0 6 -H3K sp2_sp3_10 C6 N1 C5 C1 180.000 10.0 6 -H3K other_tor_1 N6 C17 C15 N4 90.000 10.0 1 -H3K sp3_sp3_1 C2 C3 C4 N1 -60.000 10.0 3 -H3K sp3_sp3_10 C1 C2 C3 C4 60.000 10.0 3 -H3K sp3_sp3_22 O1 C1 C2 C3 180.000 10.0 3 -H3K sp3_sp3_31 O1 C1 C5 N1 -60.000 10.0 3 -H3K sp3_sp3_37 C5 C1 O1 H2 180.000 10.0 3 -H3K const_22 C17 C15 N4 C14 180.000 10.0 2 -H3K const_39 C17 C15 C16 N5 180.000 10.0 2 -H3K const_23 C13 C14 N4 C15 0.000 10.0 2 -H3K const_27 N3 C13 C14 N4 180.000 10.0 2 -H3K const_31 C15 C16 N5 C13 0.000 10.0 2 -H3K const_30 N3 C13 N5 C16 180.000 10.0 2 -H3K sp2_sp2_9 C14 C13 N3 C12 180.000 5.0 2 -H3K sp2_sp2_3 O2 C12 N3 C13 0.000 5.0 2 -H3K sp2_sp2_7 O2 C12 N2 C11 0.000 5.0 2 +H3K sp2_sp2_1 C10 C11 N2 C12 180.000 5.0 2 +H3K const_0 C9 C10 C11 N2 180.000 0.0 1 +H3K const_1 N2 C11 C6 C7 180.000 0.0 1 +H3K const_2 C11 C10 C9 BR 180.000 0.0 1 +H3K const_3 C7 C8 C9 BR 180.000 0.0 1 +H3K const_4 C6 C7 C8 C9 0.000 0.0 1 +H3K const_5 C11 C6 C7 C8 0.000 0.0 1 +H3K sp2_sp2_2 C11 C6 N1 C4 180.000 5.0 2 +H3K sp2_sp3_1 C6 N1 C4 C3 180.000 20.0 6 +H3K sp2_sp3_2 C6 N1 C5 C1 180.000 20.0 6 +H3K sp3_sp3_1 C2 C3 C4 N1 -60.000 10.0 3 +H3K sp3_sp3_2 C1 C2 C3 C4 60.000 10.0 3 +H3K sp3_sp3_3 O1 C1 C2 C3 180.000 10.0 3 +H3K sp3_sp3_4 O1 C1 C5 N1 -60.000 10.0 3 +H3K sp3_sp3_5 C5 C1 O1 H2 180.000 10.0 3 +H3K const_6 C17 C15 N4 C14 180.000 0.0 1 +H3K const_7 C17 C15 C16 N5 180.000 0.0 1 +H3K const_8 C13 C14 N4 C15 0.000 0.0 1 +H3K const_9 N3 C13 C14 N4 180.000 0.0 1 +H3K const_10 C15 C16 N5 C13 0.000 0.0 1 +H3K const_11 N3 C13 N5 C16 180.000 0.0 1 +H3K sp2_sp2_3 C14 C13 N3 C12 180.000 5.0 2 +H3K sp2_sp2_4 O2 C12 N3 C13 0.000 5.0 2 +H3K sp2_sp2_5 O2 C12 N2 C11 0.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -245,65 +295,96 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -H3K chir_1 C1 O1 C5 C2 negative +H3K chir_1 C1 O1 C5 C2 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -H3K plan-1 BR 0.020 -H3K plan-1 C10 0.020 -H3K plan-1 C11 0.020 -H3K plan-1 C6 0.020 -H3K plan-1 C7 0.020 -H3K plan-1 C8 0.020 -H3K plan-1 C9 0.020 -H3K plan-1 H11 0.020 -H3K plan-1 H12 0.020 -H3K plan-1 H13 0.020 -H3K plan-1 N1 0.020 -H3K plan-1 N2 0.020 -H3K plan-2 C13 0.020 -H3K plan-2 C14 0.020 -H3K plan-2 C15 0.020 -H3K plan-2 C16 0.020 -H3K plan-2 C17 0.020 -H3K plan-2 H16 0.020 -H3K plan-2 H17 0.020 -H3K plan-2 N3 0.020 -H3K plan-2 N4 0.020 -H3K plan-2 N5 0.020 -H3K plan-3 C12 0.020 -H3K plan-3 C13 0.020 -H3K plan-3 H15 0.020 -H3K plan-3 N3 0.020 -H3K plan-4 C12 0.020 -H3K plan-4 N2 0.020 -H3K plan-4 N3 0.020 -H3K plan-4 O2 0.020 -H3K plan-5 C11 0.020 -H3K plan-5 C12 0.020 -H3K plan-5 H14 0.020 -H3K plan-5 N2 0.020 +H3K plan-1 BR 0.020 +H3K plan-1 C10 0.020 +H3K plan-1 C11 0.020 +H3K plan-1 C6 0.020 +H3K plan-1 C7 0.020 +H3K plan-1 C8 0.020 +H3K plan-1 C9 0.020 +H3K plan-1 H11 0.020 +H3K plan-1 H12 0.020 +H3K plan-1 H13 0.020 +H3K plan-1 N1 0.020 +H3K plan-1 N2 0.020 +H3K plan-2 C13 0.020 +H3K plan-2 C14 0.020 +H3K plan-2 C15 0.020 +H3K plan-2 C16 0.020 +H3K plan-2 C17 0.020 +H3K plan-2 H16 0.020 +H3K plan-2 H17 0.020 +H3K plan-2 N3 0.020 +H3K plan-2 N4 0.020 +H3K plan-2 N5 0.020 +H3K plan-3 C12 0.020 +H3K plan-3 C13 0.020 +H3K plan-3 H15 0.020 +H3K plan-3 N3 0.020 +H3K plan-4 C12 0.020 +H3K plan-4 N2 0.020 +H3K plan-4 N3 0.020 +H3K plan-4 O2 0.020 +H3K plan-5 C11 0.020 +H3K plan-5 C12 0.020 +H3K plan-5 H14 0.020 +H3K plan-5 N2 0.020 +H3K plan-6 C4 0.020 +H3K plan-6 C5 0.020 +H3K plan-6 C6 0.020 +H3K plan-6 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +H3K ring-1 C11 YES +H3K ring-1 C10 YES +H3K ring-1 C9 YES +H3K ring-1 C8 YES +H3K ring-1 C7 YES +H3K ring-1 C6 YES +H3K ring-2 N1 NO +H3K ring-2 C4 NO +H3K ring-2 C3 NO +H3K ring-2 C2 NO +H3K ring-2 C5 NO +H3K ring-2 C1 NO +H3K ring-3 C15 YES +H3K ring-3 N4 YES +H3K ring-3 C14 YES +H3K ring-3 C16 YES +H3K ring-3 N5 YES +H3K ring-3 C13 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -H3K SMILES ACDLabs 12.01 N#Cc1ncc(nc1)NC(=O)Nc2cc(Br)ccc2N3CCCC(O)C3 -H3K InChI InChI 1.03 InChI=1S/C17H17BrN6O2/c18-11-3-4-15(24-5-1-2-13(25)10-24)14(6-11)22-17(26)23-16-9-20-12(7-19)8-21-16/h3-4,6,8-9,13,25H,1-2,5,10H2,(H2,21,22,23,26)/t13-/m1/s1 -H3K InChIKey InChI 1.03 BBKALDDXSCLMBB-CYBMUJFWSA-N -H3K SMILES_CANONICAL CACTVS 3.370 O[C@@H]1CCCN(C1)c2ccc(Br)cc2NC(=O)Nc3cnc(cn3)C#N -H3K SMILES CACTVS 3.370 O[CH]1CCCN(C1)c2ccc(Br)cc2NC(=O)Nc3cnc(cn3)C#N -H3K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(c(cc1Br)NC(=O)Nc2cnc(cn2)C#N)N3CCC[C@H](C3)O -H3K SMILES "OpenEye OEToolkits" 1.7.6 c1cc(c(cc1Br)NC(=O)Nc2cnc(cn2)C#N)N3CCCC(C3)O +H3K SMILES ACDLabs 12.01 "N#Cc1ncc(nc1)NC(=O)Nc2cc(Br)ccc2N3CCCC(O)C3" +H3K InChI InChI 1.03 "InChI=1S/C17H17BrN6O2/c18-11-3-4-15(24-5-1-2-13(25)10-24)14(6-11)22-17(26)23-16-9-20-12(7-19)8-21-16/h3-4,6,8-9,13,25H,1-2,5,10H2,(H2,21,22,23,26)/t13-/m1/s1" +H3K InChIKey InChI 1.03 BBKALDDXSCLMBB-CYBMUJFWSA-N +H3K SMILES_CANONICAL CACTVS 3.370 "O[C@@H]1CCCN(C1)c2ccc(Br)cc2NC(=O)Nc3cnc(cn3)C#N" +H3K SMILES CACTVS 3.370 "O[CH]1CCCN(C1)c2ccc(Br)cc2NC(=O)Nc3cnc(cn3)C#N" +H3K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1Br)NC(=O)Nc2cnc(cn2)C#N)N3CCC[C@H](C3)O" +H3K SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1Br)NC(=O)Nc2cnc(cn2)C#N)N3CCCC(C3)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -H3K acedrg 243 "dictionary generator" -H3K acedrg_database 11 "data source" -H3K rdkit 2017.03.2 "Chemoinformatics tool" -H3K refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H3K acedrg 326 "dictionary generator" +H3K acedrg_database 12 "data source" +H3K rdkit 2023.03.3 "Chemoinformatics tool" +H3K servalcat 0.4.120 'optimization tool' diff --git a/h/H41.cif b/h/H41.cif index 25c832535..50e5a4d2e 100644 --- a/h/H41.cif +++ b/h/H41.cif @@ -13,135 +13,196 @@ data_comp_H41 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -H41 C4 C CR16 0 -15.929 5.428 -14.709 -H41 C5 C CR6 0 -17.226 5.255 -15.165 -H41 CL10 CL CL 0 -17.649 5.875 -16.723 -H41 C6 C CR6 0 -18.162 4.593 -14.379 -H41 CL7 CL CL 0 -19.788 4.362 -14.924 -H41 C8 C CR16 0 -17.792 4.109 -13.136 -H41 C9 C CR16 0 -16.497 4.281 -12.678 -H41 C3 C CR6 0 -15.542 4.943 -13.455 -H41 C2 C CR5 0 -14.168 5.124 -12.961 -H41 N11 N NRD5 0 -13.361 5.986 -13.484 -H41 C1 C CH1 0 -13.553 4.356 -11.806 -H41 N29 N N 0 -13.615 2.883 -11.946 -H41 C34 C CH2 0 -14.073 2.152 -10.737 -H41 C35 C CH3 0 -12.922 1.528 -9.992 -H41 C30 C C 0 -13.267 2.248 -13.101 -H41 O33 O O 0 -12.650 2.804 -14.007 -H41 C31 C CH2 0 -13.712 0.819 -13.312 -H41 O32 O OH1 0 -13.387 0.348 -14.605 -H41 C13 C CH2 0 -12.109 4.885 -11.773 -H41 N12 N NR5 0 -12.099 5.805 -12.918 -H41 C14 C C 0 -10.989 6.434 -13.405 -H41 N26 N N 0 -9.831 6.135 -12.869 -H41 C27 C CSP 0 -8.693 6.651 -13.297 -H41 N28 N NSP 0 -7.702 7.172 -13.559 -H41 N15 N NH1 0 -11.184 7.317 -14.433 -H41 C16 C CR6 0 -10.960 8.718 -14.479 -H41 C21 C CR16 0 -10.751 9.310 -15.721 -H41 C17 C CR16 0 -10.943 9.497 -13.326 -H41 C18 C CR16 0 -10.718 10.862 -13.428 -H41 C19 C CR16 0 -10.510 11.463 -14.656 -H41 C20 C CR6 0 -10.526 10.680 -15.811 -H41 O22 O O2 0 -10.337 11.141 -17.092 -H41 C23 C CH1 0 -10.064 12.435 -17.365 -H41 F25 F F 0 -11.174 13.160 -17.172 -H41 F24 F F 0 -9.815 12.547 -18.676 -H41 H4 H H 0 -15.309 5.875 -15.249 -H41 H8 H H 0 -18.425 3.661 -12.603 -H41 H9 H H 0 -16.264 3.949 -11.837 -H41 H1 H H 0 -14.007 4.619 -10.972 -H41 H341 H H 0 -14.709 1.456 -10.996 -H41 H342 H H 0 -14.542 2.769 -10.140 -H41 H351 H H 0 -13.262 1.006 -9.247 -H41 H352 H H 0 -12.338 2.227 -9.656 -H41 H353 H H 0 -12.421 0.950 -10.589 -H41 H311 H H 0 -14.696 0.762 -13.188 -H41 H312 H H 0 -13.279 0.235 -12.637 -H41 H32 H H 0 -13.885 -0.314 -14.788 -H41 H131 H H 0 -11.455 4.165 -11.892 -H41 H132 H H 0 -11.920 5.363 -10.939 -H41 H15 H H 0 -11.499 6.961 -15.167 -H41 H21 H H 0 -10.762 8.782 -16.502 -H41 H17 H H 0 -11.083 9.103 -12.482 -H41 H18 H H 0 -10.706 11.389 -12.648 -H41 H19 H H 0 -10.359 12.391 -14.706 -H41 H23 H H 0 -9.312 12.780 -16.831 +H41 C4 C4 C CR16 0 -15.931 5.516 -14.704 +H41 C5 C5 C CR6 0 -17.223 5.409 -15.188 +H41 CL10 CL10 CL CL 0 -17.621 6.176 -16.685 +H41 C6 C6 C CR6 0 -18.178 4.702 -14.478 +H41 CL7 CL7 CL CL 0 -19.800 4.559 -15.059 +H41 C8 C8 C CR16 0 -17.834 4.099 -13.285 +H41 C9 C9 C CR16 0 -16.543 4.202 -12.801 +H41 C3 C3 C CR6 0 -15.560 4.901 -13.506 +H41 C2 C2 C CR5 0 -14.179 5.026 -12.990 +H41 N11 N11 N N20 0 -13.317 5.817 -13.545 +H41 C1 C1 C CH1 0 -13.565 4.273 -11.818 +H41 N29 N29 N NH0 0 -13.635 2.752 -11.898 +H41 C34 C34 C CH2 0 -14.123 2.098 -10.634 +H41 C35 C35 C CH3 0 -13.004 1.568 -9.759 +H41 C30 C30 C C 0 -13.269 2.081 -13.072 +H41 O33 O33 O O 0 -12.690 2.651 -13.991 +H41 C31 C31 C CH2 0 -13.563 0.614 -13.389 +H41 O32 O32 O OH1 0 -14.389 0.509 -14.529 +H41 C13 C13 C CH2 0 -12.131 4.820 -11.719 +H41 N12 N12 N NH0 0 -12.108 5.755 -12.853 +H41 C14 C14 C C 0 -11.037 6.556 -13.233 +H41 N26 N26 N N20 0 -9.879 6.321 -12.584 +H41 C27 C27 C CSP 0 -8.687 6.828 -12.829 +H41 N28 N28 N NSP 0 -7.651 7.268 -13.042 +H41 N15 N15 N NH1 0 -11.304 7.545 -14.157 +H41 C16 C16 C CR6 0 -10.791 8.855 -14.358 +H41 C21 C21 C CR16 0 -10.916 9.456 -15.607 +H41 C17 C17 C CR16 0 -10.295 9.596 -13.291 +H41 C18 C18 C CR16 0 -9.838 10.882 -13.502 +H41 C19 C19 C CR16 0 -9.913 11.470 -14.746 +H41 C20 C20 C CR6 0 -10.452 10.751 -15.813 +H41 O22 O22 O O 0 -10.619 11.152 -17.146 +H41 C23 C23 C CH1 0 -10.271 12.382 -17.595 +H41 F25 F25 F F 0 -11.155 13.277 -17.141 +H41 F24 F24 F F 0 -10.417 12.395 -18.924 +H41 H4 H4 H H 0 -15.296 5.994 -15.200 +H41 H8 H8 H H 0 -18.483 3.618 -12.801 +H41 H9 H9 H H 0 -16.334 3.785 -11.991 +H41 H1 H1 H H 0 -14.043 4.579 -11.010 +H41 H341 H341 H H 0 -14.726 1.357 -10.873 +H41 H342 H342 H H 0 -14.655 2.744 -10.114 +H41 H351 H351 H H 0 -13.383 1.143 -8.969 +H41 H352 H352 H H 0 -12.428 2.304 -9.486 +H41 H353 H353 H H 0 -12.481 0.916 -10.259 +H41 H311 H311 H H 0 -14.000 0.176 -12.626 +H41 H312 H312 H H 0 -12.711 0.148 -13.553 +H41 H32 H32 H H 0 -14.536 -0.307 -14.686 +H41 H131 H131 H H 0 -11.465 4.107 -11.825 +H41 H132 H132 H H 0 -11.980 5.283 -10.867 +H41 H15 H15 H H 0 -11.919 7.315 -14.737 +H41 H21 H21 H H 0 -11.268 8.965 -16.329 +H41 H17 H17 H H 0 -10.229 9.207 -12.436 +H41 H18 H18 H H 0 -9.474 11.368 -12.783 +H41 H19 H19 H H 0 -9.599 12.353 -14.866 +H41 H23 H23 H H 0 -9.352 12.626 -17.339 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +H41 C4 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]Cl)(H){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|N<2>} +H41 C5 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(Cl){1|H<1>,2|C<3>} +H41 CL10 Cl(C[6a]C[6a]2) +H41 C6 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(Cl){1|C<3>,2|H<1>} +H41 CL7 Cl(C[6a]C[6a]2) +H41 C8 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|Cl<1>,2|C<3>} +H41 C9 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|N<2>} +H41 C3 C[6a](C[5]C[5]N[5])(C[6a]C[6a]H)2{1|Cl<1>,1|C<3>,1|C<4>,2|H<1>,2|N<3>} +H41 C2 C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]N[5]){3|C<3>,4|H<1>} +H41 N11 N[5](C[5]C[6a]C[5])(N[5]C[5]C){1|N<3>,2|C<3>,3|H<1>} +H41 C1 C[5](C[5]C[6a]N[5])(C[5]N[5]HH)(NCC)(H){3|C<3>} +H41 N29 N(C[5]C[5]2H)(CCHH)(CCO) +H41 C34 C(NC[5]C)(CH3)(H)2 +H41 C35 C(CHHN)(H)3 +H41 C30 C(NC[5]C)(CHHO)(O) +H41 O33 O(CCN) +H41 C31 C(CNO)(OH)(H)2 +H41 O32 O(CCHH)(H) +H41 C13 C[5](C[5]C[5]HN)(N[5]N[5]C)(H)2{1|C<3>} +H41 N12 N[5](C[5]C[5]HH)(N[5]C[5])(CNN){1|C<3>,1|H<1>,1|N<3>} +H41 C14 C(N[5]C[5]N[5])(NC[6a]H)(NC) +H41 N26 N(CN[5]N)(CN) +H41 C27 C(NC)(N) +H41 N28 N(CN) +H41 N15 N(C[6a]C[6a]2)(CN[5]N)(H) +H41 C16 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|H<1>,1|O<2>} +H41 C21 C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +H41 C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +H41 C18 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|N<3>,1|O<2>} +H41 C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +H41 C20 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|H<1>,1|N<3>} +H41 O22 O(C[6a]C[6a]2)(CFFH) +H41 C23 C(OC[6a])(F)2(H) +H41 F25 F(CFHO) +H41 F24 F(CFHO) +H41 H4 H(C[6a]C[6a]2) +H41 H8 H(C[6a]C[6a]2) +H41 H9 H(C[6a]C[6a]2) +H41 H1 H(C[5]C[5]2N) +H41 H341 H(CCHN) +H41 H342 H(CCHN) +H41 H351 H(CCHH) +H41 H352 H(CCHH) +H41 H353 H(CCHH) +H41 H311 H(CCHO) +H41 H312 H(CCHO) +H41 H32 H(OC) +H41 H131 H(C[5]C[5]N[5]H) +H41 H132 H(C[5]C[5]N[5]H) +H41 H15 H(NC[6a]C) +H41 H21 H(C[6a]C[6a]2) +H41 H17 H(C[6a]C[6a]2) +H41 H18 H(C[6a]C[6a]2) +H41 H19 H(C[6a]C[6a]2) +H41 H23 H(CFFO) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -H41 C4 C5 DOUBLE y 1.382 0.0104 1.382 0.0104 -H41 C4 C3 SINGLE y 1.392 0.0101 1.392 0.0101 -H41 C5 CL10 SINGLE n 1.729 0.0100 1.729 0.0100 -H41 C5 C6 SINGLE y 1.387 0.0100 1.387 0.0100 -H41 C6 CL7 SINGLE n 1.730 0.0100 1.730 0.0100 -H41 C6 C8 DOUBLE y 1.382 0.0100 1.382 0.0100 -H41 C8 C9 SINGLE y 1.381 0.0100 1.381 0.0100 -H41 C9 C3 DOUBLE y 1.392 0.0100 1.392 0.0100 -H41 C3 C2 SINGLE n 1.466 0.0100 1.466 0.0100 -H41 C2 N11 DOUBLE n 1.289 0.0100 1.289 0.0100 -H41 C2 C1 SINGLE n 1.510 0.0145 1.510 0.0145 -H41 N11 N12 SINGLE n 1.392 0.0100 1.392 0.0100 -H41 C1 N29 SINGLE n 1.457 0.0147 1.457 0.0147 -H41 C1 C13 SINGLE n 1.538 0.0128 1.538 0.0128 -H41 N29 C34 SINGLE n 1.477 0.0100 1.477 0.0100 -H41 N29 C30 SINGLE n 1.351 0.0100 1.351 0.0100 -H41 C34 C35 SINGLE n 1.505 0.0159 1.505 0.0159 -H41 C30 O33 DOUBLE n 1.227 0.0100 1.227 0.0100 -H41 C30 C31 SINGLE n 1.505 0.0106 1.505 0.0106 -H41 C31 O32 SINGLE n 1.412 0.0134 1.412 0.0134 -H41 C13 N12 SINGLE n 1.465 0.0181 1.465 0.0181 -H41 N12 C14 SINGLE n 1.353 0.0157 1.353 0.0157 -H41 C14 N26 DOUBLE n 1.293 0.0200 1.293 0.0200 -H41 C14 N15 SINGLE n 1.353 0.0196 1.353 0.0196 -H41 N26 C27 SINGLE n 1.320 0.0100 1.320 0.0100 -H41 C27 N28 TRIPLE n 1.149 0.0200 1.149 0.0200 -H41 N15 C16 SINGLE n 1.414 0.0120 1.414 0.0120 -H41 C16 C21 DOUBLE y 1.387 0.0100 1.387 0.0100 -H41 C16 C17 SINGLE y 1.387 0.0100 1.387 0.0100 -H41 C21 C20 SINGLE y 1.387 0.0100 1.387 0.0100 -H41 C17 C18 DOUBLE y 1.384 0.0100 1.384 0.0100 -H41 C18 C19 SINGLE y 1.380 0.0102 1.380 0.0102 -H41 C19 C20 DOUBLE y 1.386 0.0109 1.386 0.0109 -H41 C20 O22 SINGLE n 1.369 0.0100 1.369 0.0100 -H41 O22 C23 SINGLE n 1.347 0.0121 1.347 0.0121 -H41 C23 F25 SINGLE n 1.339 0.0165 1.339 0.0165 -H41 C23 F24 SINGLE n 1.339 0.0165 1.339 0.0165 -H41 C4 H4 SINGLE n 1.082 0.0130 0.936 0.0100 -H41 C8 H8 SINGLE n 1.082 0.0130 0.941 0.0134 -H41 C9 H9 SINGLE n 1.082 0.0130 0.934 0.0109 -H41 C1 H1 SINGLE n 1.089 0.0100 0.987 0.0160 -H41 C34 H341 SINGLE n 1.089 0.0100 0.979 0.0121 -H41 C34 H342 SINGLE n 1.089 0.0100 0.979 0.0121 -H41 C35 H351 SINGLE n 1.089 0.0100 0.971 0.0145 -H41 C35 H352 SINGLE n 1.089 0.0100 0.971 0.0145 -H41 C35 H353 SINGLE n 1.089 0.0100 0.971 0.0145 -H41 C31 H311 SINGLE n 1.089 0.0100 0.994 0.0200 -H41 C31 H312 SINGLE n 1.089 0.0100 0.994 0.0200 -H41 O32 H32 SINGLE n 0.970 0.0120 0.848 0.0200 -H41 C13 H131 SINGLE n 1.089 0.0100 0.980 0.0143 -H41 C13 H132 SINGLE n 1.089 0.0100 0.980 0.0143 -H41 N15 H15 SINGLE n 1.016 0.0100 0.874 0.0200 -H41 C21 H21 SINGLE n 1.082 0.0130 0.942 0.0154 -H41 C17 H17 SINGLE n 1.082 0.0130 0.943 0.0178 -H41 C18 H18 SINGLE n 1.082 0.0130 0.942 0.0141 -H41 C19 H19 SINGLE n 1.082 0.0130 0.942 0.0163 -H41 C23 H23 SINGLE n 1.089 0.0100 0.985 0.0104 +H41 C4 C5 DOUBLE y 1.384 0.0100 1.384 0.0100 +H41 C4 C3 SINGLE y 1.392 0.0100 1.392 0.0100 +H41 C5 CL10 SINGLE n 1.728 0.0100 1.728 0.0100 +H41 C5 C6 SINGLE y 1.386 0.0100 1.386 0.0100 +H41 C6 CL7 SINGLE n 1.729 0.0147 1.729 0.0147 +H41 C6 C8 DOUBLE y 1.382 0.0100 1.382 0.0100 +H41 C8 C9 SINGLE y 1.383 0.0100 1.383 0.0100 +H41 C9 C3 DOUBLE y 1.392 0.0100 1.392 0.0100 +H41 C3 C2 SINGLE n 1.467 0.0100 1.467 0.0100 +H41 C2 N11 DOUBLE n 1.289 0.0100 1.289 0.0100 +H41 C2 C1 SINGLE n 1.512 0.0127 1.512 0.0127 +H41 N11 N12 SINGLE n 1.391 0.0100 1.391 0.0100 +H41 C1 N29 SINGLE n 1.461 0.0194 1.461 0.0194 +H41 C1 C13 SINGLE n 1.539 0.0122 1.539 0.0122 +H41 N29 C34 SINGLE n 1.481 0.0125 1.481 0.0125 +H41 N29 C30 SINGLE n 1.355 0.0147 1.355 0.0147 +H41 C34 C35 SINGLE n 1.514 0.0117 1.514 0.0117 +H41 C30 O33 DOUBLE n 1.222 0.0142 1.222 0.0142 +H41 C30 C31 SINGLE n 1.518 0.0121 1.518 0.0121 +H41 C31 O32 SINGLE n 1.411 0.0132 1.411 0.0132 +H41 C13 N12 SINGLE n 1.469 0.0134 1.469 0.0134 +H41 N12 C14 SINGLE n 1.360 0.0200 1.360 0.0200 +H41 C14 N26 DOUBLE n 1.331 0.0177 1.331 0.0177 +H41 C14 N15 SINGLE n 1.355 0.0177 1.355 0.0177 +H41 N26 C27 SINGLE n 1.316 0.0139 1.316 0.0139 +H41 C27 N28 TRIPLE n 1.145 0.0169 1.145 0.0169 +H41 N15 C16 SINGLE n 1.412 0.0116 1.412 0.0116 +H41 C16 C21 DOUBLE y 1.389 0.0102 1.389 0.0102 +H41 C16 C17 SINGLE y 1.389 0.0100 1.389 0.0100 +H41 C21 C20 SINGLE y 1.389 0.0100 1.389 0.0100 +H41 C17 C18 DOUBLE y 1.384 0.0100 1.384 0.0100 +H41 C18 C19 SINGLE y 1.379 0.0110 1.379 0.0110 +H41 C19 C20 DOUBLE y 1.385 0.0121 1.385 0.0121 +H41 C20 O22 SINGLE n 1.393 0.0100 1.393 0.0100 +H41 O22 C23 SINGLE n 1.349 0.0114 1.349 0.0114 +H41 C23 F25 SINGLE n 1.338 0.0158 1.338 0.0158 +H41 C23 F24 SINGLE n 1.338 0.0158 1.338 0.0158 +H41 C4 H4 SINGLE n 1.085 0.0150 0.937 0.0100 +H41 C8 H8 SINGLE n 1.085 0.0150 0.941 0.0184 +H41 C9 H9 SINGLE n 1.085 0.0150 0.936 0.0109 +H41 C1 H1 SINGLE n 1.092 0.0100 0.988 0.0164 +H41 C34 H341 SINGLE n 1.092 0.0100 0.986 0.0100 +H41 C34 H342 SINGLE n 1.092 0.0100 0.986 0.0100 +H41 C35 H351 SINGLE n 1.092 0.0100 0.974 0.0137 +H41 C35 H352 SINGLE n 1.092 0.0100 0.974 0.0137 +H41 C35 H353 SINGLE n 1.092 0.0100 0.974 0.0137 +H41 C31 H311 SINGLE n 1.092 0.0100 0.985 0.0107 +H41 C31 H312 SINGLE n 1.092 0.0100 0.985 0.0107 +H41 O32 H32 SINGLE n 0.972 0.0180 0.844 0.0200 +H41 C13 H131 SINGLE n 1.092 0.0100 0.982 0.0101 +H41 C13 H132 SINGLE n 1.092 0.0100 0.982 0.0101 +H41 N15 H15 SINGLE n 1.013 0.0120 0.873 0.0200 +H41 C21 H21 SINGLE n 1.085 0.0150 0.941 0.0160 +H41 C17 H17 SINGLE n 1.085 0.0150 0.942 0.0189 +H41 C18 H18 SINGLE n 1.085 0.0150 0.941 0.0137 +H41 C19 H19 SINGLE n 1.085 0.0150 0.945 0.0200 +H41 C23 H23 SINGLE n 1.092 0.0100 0.984 0.0100 loop_ _chem_comp_angle.comp_id @@ -150,101 +211,101 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -H41 C5 C4 C3 120.286 1.50 -H41 C5 C4 H4 119.843 1.50 -H41 C3 C4 H4 119.871 1.50 -H41 C4 C5 CL10 118.844 1.50 -H41 C4 C5 C6 120.065 1.50 -H41 CL10 C5 C6 121.091 1.50 -H41 C5 C6 CL7 121.065 1.50 -H41 C5 C6 C8 119.745 1.50 -H41 CL7 C6 C8 119.191 1.50 -H41 C6 C8 C9 120.191 1.50 -H41 C6 C8 H8 119.696 1.50 -H41 C9 C8 H8 120.113 1.50 -H41 C8 C9 C3 120.796 1.50 -H41 C8 C9 H9 119.460 1.50 -H41 C3 C9 H9 119.744 1.50 -H41 C4 C3 C9 118.917 1.50 -H41 C4 C3 C2 120.542 1.50 -H41 C9 C3 C2 120.542 1.50 -H41 C3 C2 N11 121.553 1.50 -H41 C3 C2 C1 124.260 2.14 -H41 N11 C2 C1 114.188 1.55 -H41 C2 N11 N12 107.882 1.50 -H41 C2 C1 N29 110.822 2.37 -H41 C2 C1 C13 104.009 1.83 -H41 C2 C1 H1 110.367 1.60 -H41 N29 C1 C13 112.360 2.19 -H41 N29 C1 H1 108.828 1.83 -H41 C13 C1 H1 110.118 1.58 -H41 C1 N29 C34 117.037 2.13 -H41 C1 N29 C30 121.763 1.92 -H41 C34 N29 C30 121.201 2.35 -H41 N29 C34 C35 111.308 2.28 -H41 N29 C34 H341 108.320 1.50 -H41 N29 C34 H342 108.320 1.50 -H41 C35 C34 H341 109.102 1.50 -H41 C35 C34 H342 109.102 1.50 -H41 H341 C34 H342 107.838 1.50 -H41 C34 C35 H351 109.467 1.50 -H41 C34 C35 H352 109.467 1.50 -H41 C34 C35 H353 109.467 1.50 -H41 H351 C35 H352 109.415 1.50 -H41 H351 C35 H353 109.415 1.50 -H41 H352 C35 H353 109.415 1.50 -H41 N29 C30 O33 123.428 1.75 -H41 N29 C30 C31 116.430 1.98 -H41 O33 C30 C31 120.142 1.50 -H41 C30 C31 O32 110.707 1.84 -H41 C30 C31 H311 108.954 1.50 -H41 C30 C31 H312 108.954 1.50 -H41 O32 C31 H311 109.305 2.57 -H41 O32 C31 H312 109.305 2.57 -H41 H311 C31 H312 107.985 1.50 -H41 C31 O32 H32 108.779 2.21 -H41 C1 C13 N12 102.354 1.84 -H41 C1 C13 H131 111.286 1.50 -H41 C1 C13 H132 111.286 1.50 -H41 N12 C13 H131 110.672 1.50 -H41 N12 C13 H132 110.672 1.50 -H41 H131 C13 H132 109.055 1.50 -H41 N11 N12 C13 114.107 1.50 -H41 N11 N12 C14 121.842 2.04 -H41 C13 N12 C14 124.050 3.00 -H41 N12 C14 N26 118.054 3.00 -H41 N12 C14 N15 116.882 1.99 -H41 N26 C14 N15 125.064 1.50 -H41 C14 N26 C27 118.773 2.35 -H41 N26 C27 N28 173.416 1.53 -H41 C14 N15 C16 127.188 2.78 -H41 C14 N15 H15 116.406 2.17 -H41 C16 N15 H15 116.407 2.05 -H41 N15 C16 C21 119.875 3.00 -H41 N15 C16 C17 119.875 3.00 -H41 C21 C16 C17 120.250 1.50 -H41 C16 C21 C20 119.264 1.50 -H41 C16 C21 H21 120.324 1.50 -H41 C20 C21 H21 120.412 1.50 -H41 C16 C17 C18 119.724 1.50 -H41 C16 C17 H17 120.072 1.50 -H41 C18 C17 H17 120.204 1.50 -H41 C17 C18 C19 121.159 1.50 -H41 C17 C18 H18 119.464 1.50 -H41 C19 C18 H18 119.377 1.50 -H41 C18 C19 C20 119.166 1.50 -H41 C18 C19 H19 120.451 1.50 -H41 C20 C19 H19 120.382 1.50 -H41 C21 C20 C19 120.437 1.50 -H41 C21 C20 O22 120.506 3.00 -H41 C19 C20 O22 119.056 3.00 -H41 C20 O22 C23 116.103 2.19 -H41 O22 C23 F25 108.585 1.50 -H41 O22 C23 F24 108.585 1.50 -H41 O22 C23 H23 112.110 1.50 -H41 F25 C23 F24 104.663 1.50 -H41 F25 C23 H23 111.255 1.50 -H41 F24 C23 H23 111.255 1.50 +H41 C5 C4 C3 120.412 1.50 +H41 C5 C4 H4 119.790 1.50 +H41 C3 C4 H4 119.798 1.50 +H41 C4 C5 CL10 119.123 1.50 +H41 C4 C5 C6 119.842 1.92 +H41 CL10 C5 C6 121.035 1.50 +H41 C5 C6 CL7 121.031 1.50 +H41 C5 C6 C8 119.782 1.50 +H41 CL7 C6 C8 119.187 1.50 +H41 C6 C8 C9 120.055 1.50 +H41 C6 C8 H8 119.728 1.50 +H41 C9 C8 H8 120.217 1.50 +H41 C8 C9 C3 120.838 1.50 +H41 C8 C9 H9 119.428 1.50 +H41 C3 C9 H9 119.743 1.50 +H41 C4 C3 C9 119.060 1.50 +H41 C4 C3 C2 120.470 1.50 +H41 C9 C3 C2 120.470 1.50 +H41 C3 C2 N11 121.260 1.50 +H41 C3 C2 C1 124.952 2.26 +H41 N11 C2 C1 113.789 2.95 +H41 C2 N11 N12 107.984 1.50 +H41 C2 C1 N29 111.414 3.00 +H41 C2 C1 C13 103.889 3.00 +H41 C2 C1 H1 111.547 3.00 +H41 N29 C1 C13 112.163 3.00 +H41 N29 C1 H1 108.379 1.50 +H41 C13 C1 H1 109.794 2.54 +H41 C1 N29 C34 117.590 3.00 +H41 C1 N29 C30 121.265 3.00 +H41 C34 N29 C30 121.145 3.00 +H41 N29 C34 C35 111.258 3.00 +H41 N29 C34 H341 108.093 1.50 +H41 N29 C34 H342 108.093 1.50 +H41 C35 C34 H341 109.279 1.50 +H41 C35 C34 H342 109.279 1.50 +H41 H341 C34 H342 107.931 1.50 +H41 C34 C35 H351 109.466 1.50 +H41 C34 C35 H352 109.466 1.50 +H41 C34 C35 H353 109.466 1.50 +H41 H351 C35 H352 109.405 1.50 +H41 H351 C35 H353 109.405 1.50 +H41 H352 C35 H353 109.405 1.50 +H41 N29 C30 O33 123.120 1.50 +H41 N29 C30 C31 116.532 3.00 +H41 O33 C30 C31 120.349 1.90 +H41 C30 C31 O32 110.801 3.00 +H41 C30 C31 H311 108.983 1.50 +H41 C30 C31 H312 108.983 1.50 +H41 O32 C31 H311 110.495 3.00 +H41 O32 C31 H312 110.495 3.00 +H41 H311 C31 H312 108.079 2.19 +H41 C31 O32 H32 108.875 3.00 +H41 C1 C13 N12 102.532 3.00 +H41 C1 C13 H131 111.255 1.50 +H41 C1 C13 H132 111.255 1.50 +H41 N12 C13 H131 111.309 1.50 +H41 N12 C13 H132 111.309 1.50 +H41 H131 C13 H132 109.026 1.64 +H41 N11 N12 C13 114.936 2.04 +H41 N11 N12 C14 119.902 1.50 +H41 C13 N12 C14 125.162 3.00 +H41 N12 C14 N26 118.226 3.00 +H41 N12 C14 N15 117.051 3.00 +H41 N26 C14 N15 124.723 3.00 +H41 C14 N26 C27 120.360 3.00 +H41 N26 C27 N28 180.000 3.00 +H41 C14 N15 C16 126.777 3.00 +H41 C14 N15 H15 117.123 3.00 +H41 C16 N15 H15 116.100 3.00 +H41 N15 C16 C21 119.912 3.00 +H41 N15 C16 C17 119.912 3.00 +H41 C21 C16 C17 120.175 1.50 +H41 C16 C21 C20 119.335 1.50 +H41 C16 C21 H21 120.288 1.50 +H41 C20 C21 H21 120.376 1.50 +H41 C16 C17 C18 119.723 1.50 +H41 C16 C17 H17 120.046 1.50 +H41 C18 C17 H17 120.231 1.50 +H41 C17 C18 C19 121.122 1.50 +H41 C17 C18 H18 119.482 1.50 +H41 C19 C18 H18 119.395 1.50 +H41 C18 C19 C20 119.252 1.50 +H41 C18 C19 H19 120.434 1.50 +H41 C20 C19 H19 120.313 1.50 +H41 C21 C20 C19 120.392 1.50 +H41 C21 C20 O22 120.505 3.00 +H41 C19 C20 O22 119.103 3.00 +H41 C20 O22 C23 118.377 1.50 +H41 O22 C23 F25 108.497 2.94 +H41 O22 C23 F24 108.497 2.94 +H41 O22 C23 H23 111.876 1.70 +H41 F25 C23 F24 105.199 2.30 +H41 F25 C23 H23 111.208 1.50 +H41 F24 C23 H23 111.208 1.50 loop_ _chem_comp_tor.comp_id @@ -256,37 +317,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -H41 const_22 C3 C4 C5 CL10 180.000 10.0 2 -H41 const_41 C9 C3 C4 C5 0.000 10.0 2 -H41 sp2_sp3_13 C34 N29 C1 C2 0.000 10.0 6 -H41 sp3_sp3_4 N29 C1 C13 N12 180.000 10.0 3 -H41 sp2_sp3_23 C30 N29 C34 C35 -60.000 10.0 6 -H41 sp2_sp2_12 O33 C30 N29 C34 180.000 5.0 2 -H41 sp3_sp3_10 N29 C34 C35 H351 180.000 10.0 3 -H41 sp2_sp3_26 N29 C30 C31 O32 120.000 10.0 6 -H41 sp3_sp3_19 C30 C31 O32 H32 180.000 10.0 3 -H41 sp2_sp3_4 C14 N12 C13 C1 180.000 10.0 6 -H41 sp2_sp2_16 N26 C14 N12 N11 180.000 5.0 2 -H41 const_28 CL10 C5 C6 CL7 0.000 10.0 2 -H41 sp2_sp2_18 N15 C14 N26 C27 0.000 5.0 2 -H41 sp2_sp2_21 N26 C14 N15 C16 0.000 5.0 2 -H41 other_tor_1 N28 C27 N26 C14 90.000 10.0 1 -H41 sp2_sp2_23 C21 C16 N15 C14 180.000 5.0 2 -H41 const_sp2_sp2_3 N15 C16 C21 C20 180.000 5.0 2 -H41 const_47 N15 C16 C17 C18 180.000 10.0 2 -H41 const_sp2_sp2_7 O22 C20 C21 C16 180.000 5.0 2 -H41 const_17 C16 C17 C18 C19 0.000 10.0 2 -H41 const_13 C17 C18 C19 C20 0.000 10.0 2 -H41 const_10 C18 C19 C20 O22 180.000 10.0 2 -H41 sp2_sp2_27 C21 C20 O22 C23 180.000 5.0 2 -H41 sp3_sp3_22 F25 C23 O22 C20 180.000 10.0 3 -H41 const_31 CL7 C6 C8 C9 180.000 10.0 2 -H41 const_33 C6 C8 C9 C3 0.000 10.0 2 -H41 const_37 C4 C3 C9 C8 0.000 10.0 2 -H41 sp2_sp2_7 N11 C2 C3 C4 0.000 5.0 2 -H41 sp2_sp3_11 C3 C2 C1 N29 -60.000 10.0 6 -H41 sp2_sp2_2 C3 C2 N11 N12 180.000 5.0 2 -H41 sp2_sp2_4 C2 N11 N12 C14 180.000 5.0 2 +H41 const_0 C3 C4 C5 CL10 180.000 0.0 1 +H41 const_1 C9 C3 C4 C5 0.000 0.0 1 +H41 sp2_sp3_1 C34 N29 C1 C2 0.000 20.0 6 +H41 sp3_sp3_1 N29 C1 C13 N12 180.000 10.0 3 +H41 sp2_sp3_2 C30 N29 C34 C35 -60.000 20.0 6 +H41 sp2_sp2_1 O33 C30 N29 C34 180.000 5.0 2 +H41 sp3_sp3_2 N29 C34 C35 H351 180.000 10.0 3 +H41 sp2_sp3_3 N29 C30 C31 O32 120.000 20.0 6 +H41 sp3_sp3_3 C30 C31 O32 H32 180.000 10.0 3 +H41 sp2_sp3_4 C14 N12 C13 C1 180.000 20.0 6 +H41 sp2_sp2_2 N26 C14 N12 N11 180.000 5.0 2 +H41 const_2 CL10 C5 C6 CL7 0.000 0.0 1 +H41 sp2_sp2_3 N15 C14 N26 C27 0.000 5.0 2 +H41 sp2_sp2_4 N26 C14 N15 C16 0.000 5.0 2 +H41 sp2_sp2_5 C21 C16 N15 C14 180.000 5.0 2 +H41 const_3 N15 C16 C21 C20 180.000 0.0 1 +H41 const_4 N15 C16 C17 C18 180.000 0.0 1 +H41 const_5 O22 C20 C21 C16 180.000 0.0 1 +H41 const_6 C16 C17 C18 C19 0.000 0.0 1 +H41 const_7 C17 C18 C19 C20 0.000 0.0 1 +H41 const_8 C18 C19 C20 O22 180.000 0.0 1 +H41 sp2_sp2_6 C21 C20 O22 C23 180.000 5.0 2 +H41 sp2_sp3_5 F25 C23 O22 C20 180.000 20.0 3 +H41 const_9 CL7 C6 C8 C9 180.000 0.0 1 +H41 const_10 C6 C8 C9 C3 0.000 0.0 1 +H41 const_11 C4 C3 C9 C8 0.000 0.0 1 +H41 sp2_sp2_7 N11 C2 C3 C4 0.000 5.0 2 +H41 sp2_sp3_6 C3 C2 C1 N29 -60.000 20.0 6 +H41 sp2_sp2_8 C3 C2 N11 N12 180.000 5.0 1 +H41 sp2_sp2_9 C2 N11 N12 C14 180.000 5.0 1 loop_ _chem_comp_chir.comp_id @@ -296,7 +356,7 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -H41 chir_1 C1 N29 C2 C13 positive +H41 chir_1 C1 N29 C2 C13 positive H41 chir_2 C23 F25 F24 O22 both loop_ @@ -304,54 +364,77 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -H41 plan-1 C2 0.020 -H41 plan-1 C3 0.020 -H41 plan-1 C4 0.020 -H41 plan-1 C5 0.020 -H41 plan-1 C6 0.020 -H41 plan-1 C8 0.020 -H41 plan-1 C9 0.020 +H41 plan-1 C2 0.020 +H41 plan-1 C3 0.020 +H41 plan-1 C4 0.020 +H41 plan-1 C5 0.020 +H41 plan-1 C6 0.020 +H41 plan-1 C8 0.020 +H41 plan-1 C9 0.020 H41 plan-1 CL10 0.020 -H41 plan-1 CL7 0.020 -H41 plan-1 H4 0.020 -H41 plan-1 H8 0.020 -H41 plan-1 H9 0.020 -H41 plan-2 C16 0.020 -H41 plan-2 C17 0.020 -H41 plan-2 C18 0.020 -H41 plan-2 C19 0.020 -H41 plan-2 C20 0.020 -H41 plan-2 C21 0.020 -H41 plan-2 H17 0.020 -H41 plan-2 H18 0.020 -H41 plan-2 H19 0.020 -H41 plan-2 H21 0.020 -H41 plan-2 N15 0.020 -H41 plan-2 O22 0.020 -H41 plan-3 C1 0.020 -H41 plan-3 C2 0.020 -H41 plan-3 C3 0.020 -H41 plan-3 N11 0.020 -H41 plan-4 C1 0.020 -H41 plan-4 C30 0.020 -H41 plan-4 C34 0.020 -H41 plan-4 N29 0.020 -H41 plan-5 C30 0.020 -H41 plan-5 C31 0.020 -H41 plan-5 N29 0.020 -H41 plan-5 O33 0.020 -H41 plan-6 C13 0.020 -H41 plan-6 C14 0.020 -H41 plan-6 N11 0.020 -H41 plan-6 N12 0.020 -H41 plan-7 C14 0.020 -H41 plan-7 N12 0.020 -H41 plan-7 N15 0.020 -H41 plan-7 N26 0.020 -H41 plan-8 C14 0.020 -H41 plan-8 C16 0.020 -H41 plan-8 H15 0.020 -H41 plan-8 N15 0.020 +H41 plan-1 CL7 0.020 +H41 plan-1 H4 0.020 +H41 plan-1 H8 0.020 +H41 plan-1 H9 0.020 +H41 plan-2 C16 0.020 +H41 plan-2 C17 0.020 +H41 plan-2 C18 0.020 +H41 plan-2 C19 0.020 +H41 plan-2 C20 0.020 +H41 plan-2 C21 0.020 +H41 plan-2 H17 0.020 +H41 plan-2 H18 0.020 +H41 plan-2 H19 0.020 +H41 plan-2 H21 0.020 +H41 plan-2 N15 0.020 +H41 plan-2 O22 0.020 +H41 plan-3 C1 0.020 +H41 plan-3 C2 0.020 +H41 plan-3 C3 0.020 +H41 plan-3 N11 0.020 +H41 plan-4 C1 0.020 +H41 plan-4 C30 0.020 +H41 plan-4 C34 0.020 +H41 plan-4 N29 0.020 +H41 plan-5 C30 0.020 +H41 plan-5 C31 0.020 +H41 plan-5 N29 0.020 +H41 plan-5 O33 0.020 +H41 plan-6 C13 0.020 +H41 plan-6 C14 0.020 +H41 plan-6 N11 0.020 +H41 plan-6 N12 0.020 +H41 plan-7 C14 0.020 +H41 plan-7 N12 0.020 +H41 plan-7 N15 0.020 +H41 plan-7 N26 0.020 +H41 plan-8 C14 0.020 +H41 plan-8 C16 0.020 +H41 plan-8 H15 0.020 +H41 plan-8 N15 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +H41 ring-1 C4 YES +H41 ring-1 C5 YES +H41 ring-1 C6 YES +H41 ring-1 C8 YES +H41 ring-1 C9 YES +H41 ring-1 C3 YES +H41 ring-2 C2 NO +H41 ring-2 N11 NO +H41 ring-2 C1 NO +H41 ring-2 C13 NO +H41 ring-2 N12 NO +H41 ring-3 C16 YES +H41 ring-3 C21 YES +H41 ring-3 C17 YES +H41 ring-3 C18 YES +H41 ring-3 C19 YES +H41 ring-3 C20 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -359,19 +442,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -H41 InChI InChI 1.03 InChI=1S/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)/t18-/m0/s1 -H41 InChIKey InChI 1.03 OTTJIRVZJJGFTK-SFHVURJKSA-N -H41 SMILES_CANONICAL CACTVS 3.385 CCN([C@H]1CN(N=C1c2ccc(Cl)c(Cl)c2)C(Nc3cccc(OC(F)F)c3)=NC#N)C(=O)CO -H41 SMILES CACTVS 3.385 CCN([CH]1CN(N=C1c2ccc(Cl)c(Cl)c2)C(Nc3cccc(OC(F)F)c3)=NC#N)C(=O)CO -H41 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CCN([C@H]1CN(N=C1c2ccc(c(c2)Cl)Cl)/C(=N/C#N)/Nc3cccc(c3)OC(F)F)C(=O)CO -H41 SMILES "OpenEye OEToolkits" 1.7.6 CCN(C1CN(N=C1c2ccc(c(c2)Cl)Cl)C(=NC#N)Nc3cccc(c3)OC(F)F)C(=O)CO +H41 InChI InChI 1.03 "InChI=1S/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)/t18-/m0/s1" +H41 InChIKey InChI 1.03 OTTJIRVZJJGFTK-SFHVURJKSA-N +H41 SMILES_CANONICAL CACTVS 3.385 "CCN([C@H]1CN(N=C1c2ccc(Cl)c(Cl)c2)C(Nc3cccc(OC(F)F)c3)=NC#N)C(=O)CO" +H41 SMILES CACTVS 3.385 "CCN([CH]1CN(N=C1c2ccc(Cl)c(Cl)c2)C(Nc3cccc(OC(F)F)c3)=NC#N)C(=O)CO" +H41 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCN([C@H]1CN(N=C1c2ccc(c(c2)Cl)Cl)/C(=N/C#N)/Nc3cccc(c3)OC(F)F)C(=O)CO" +H41 SMILES "OpenEye OEToolkits" 1.7.6 "CCN(C1CN(N=C1c2ccc(c(c2)Cl)Cl)C(=NC#N)Nc3cccc(c3)OC(F)F)C(=O)CO" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -H41 acedrg 243 "dictionary generator" -H41 acedrg_database 11 "data source" -H41 rdkit 2017.03.2 "Chemoinformatics tool" -H41 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H41 acedrg 326 "dictionary generator" +H41 acedrg_database 12 "data source" +H41 rdkit 2023.03.3 "Chemoinformatics tool" +H41 servalcat 0.4.120 'optimization tool' diff --git a/h/H4H.cif b/h/H4H.cif index 4c3841c3c..5c0681276 100644 --- a/h/H4H.cif +++ b/h/H4H.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,105 +7,149 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -H4H H4H (1~{R},2~{S},4~{S})-~{N}-(3-chloranyl-4-cyano-phenyl)sulfonylbicyclo[2.2.1]heptane-2-carboxamide NON-POLYMER 37 22 . -# +H4H H4H "(1~{R},2~{S},4~{S})-~{N}-(3-chloranyl-4-cyano-phenyl)sulfonylbicyclo[2.2.1]heptane-2-carboxamide" NON-POLYMER 37 22 . + data_comp_H4H -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -H4H C2 C C 0 -24.274 28.610 9.629 -H4H C7 C CR6 0 -25.553 26.454 12.839 -H4H C8 C CR16 0 -26.653 27.232 13.175 -H4H C11 C CSP 0 -28.683 24.816 15.158 -H4H C15 C CR16 0 -25.471 25.137 13.271 -H4H C16 C CH1 0 -25.074 29.278 8.511 -H4H C17 C CH2 0 -26.269 28.493 7.909 -H4H C18 C CH1 0 -27.423 29.468 7.963 -H4H C19 C CH2 0 -27.845 29.663 9.432 -H4H C21 C CH1 0 -25.726 30.658 8.843 -H4H O1 O O 0 -23.043 28.710 9.644 -H4H N3 N NH1 0 -24.957 27.908 10.609 -H4H S4 S S3 0 -24.246 27.151 11.875 -H4H O5 O O 0 -23.468 26.088 11.320 -H4H O6 O O 0 -23.608 28.161 12.658 -H4H C9 C CR16 0 -27.677 26.687 13.932 -H4H C10 C CR6 0 -27.603 25.363 14.367 -H4H N12 N NSP 0 -29.475 24.345 15.849 -H4H C13 C CR6 0 -26.489 24.585 14.031 -H4H CL1 CL CL 0 -26.373 22.933 14.559 -H4H C20 C CH2 0 -26.722 30.540 10.009 -H4H C22 C CH2 0 -26.706 30.786 7.658 -H4H H1 H H 0 -26.706 28.128 12.880 -H4H H2 H H 0 -24.726 24.617 13.047 -H4H H3 H H 0 -24.424 29.442 7.775 -H4H H4 H H 0 -26.077 28.233 6.977 -H4H H5 H H 0 -26.466 27.679 8.429 -H4H H6 H H 0 -28.170 29.250 7.344 -H4H H7 H H 0 -28.717 30.119 9.492 -H4H H8 H H 0 -27.903 28.800 9.906 -H4H H9 H H 0 -25.070 31.406 8.931 -H4H H10 H H 0 -25.820 27.855 10.577 -H4H H11 H H 0 -28.423 27.216 14.154 -H4H H12 H H 0 -26.312 30.128 10.801 -H4H H13 H H 0 -27.068 31.427 10.262 -H4H H14 H H 0 -27.297 31.571 7.732 -H4H H15 H H 0 -26.253 30.787 6.783 +H4H C2 C1 C C 0 -24.361 28.714 9.799 +H4H C7 C2 C CR6 0 -25.510 26.488 13.031 +H4H C8 C3 C CR16 0 -26.642 27.206 13.386 +H4H C11 C4 C CSP 0 -28.521 24.670 15.363 +H4H C15 C5 C CR16 0 -25.350 25.175 13.452 +H4H C16 C6 C CH1 0 -25.088 29.308 8.594 +H4H C17 C7 C CH2 0 -26.193 28.471 7.885 +H4H C18 C8 C CH1 0 -27.379 29.436 7.766 +H4H C19 C9 C CH2 0 -28.024 29.721 9.153 +H4H C21 C10 C CH1 0 -25.827 30.689 8.811 +H4H O1 O1 O O 0 -23.156 28.954 9.887 +H4H N3 N1 N NH1 0 -25.000 27.941 10.759 +H4H S4 S1 S S3 0 -24.250 27.268 12.063 +H4H O5 O2 O O 0 -23.377 26.264 11.538 +H4H O6 O3 O O 0 -23.710 28.345 12.833 +H4H C9 C11 C CR16 0 -27.629 26.604 14.145 +H4H C10 C12 C CR6 0 -27.484 25.287 14.566 +H4H N12 N2 N NSP 0 -29.340 24.182 15.993 +H4H C13 C13 C CR6 0 -26.337 24.576 14.213 +H4H CL1 CL1 CL CL 0 -26.111 22.929 14.715 +H4H C20 C14 C CH2 0 -26.954 30.580 9.861 +H4H C22 C15 C CH2 0 -26.663 30.775 7.497 +H4H H1 H1 H H 0 -26.744 28.093 13.101 +H4H H2 H2 H H 0 -24.581 24.680 13.222 +H4H H3 H3 H H 0 -24.377 29.471 7.913 +H4H H4 H4 H H 0 -25.892 28.177 6.996 +H4H H5 H5 H H 0 -26.433 27.679 8.414 +H4H H6 H6 H H 0 -28.034 29.179 7.063 +H4H H7 H7 H H 0 -28.198 28.883 9.649 +H4H H8 H8 H H 0 -28.874 30.217 9.056 +H4H H9 H9 H H 0 -25.209 31.452 8.950 +H4H H10 H10 H H 0 -25.853 27.783 10.703 +H4H H11 H11 H H 0 -28.400 27.094 14.378 +H4H H12 H12 H H 0 -27.309 31.470 10.087 +H4H H13 H13 H H 0 -26.646 30.152 10.692 +H4H H14 H14 H H 0 -27.275 31.549 7.466 +H4H H15 H15 H H 0 -26.116 30.770 6.676 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +H4H C2 C(C[5,6]C[5,5,6]C[5,6]H)(NHS)(O) +H4H C7 C[6a](C[6a]C[6a]H)2(SNOO){1|Cl<1>,1|C<3>,1|H<1>} +H4H C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>} +H4H C11 C(C[6a]C[6a]2)(N) +H4H C15 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>} +H4H C16 C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CNO)(H){1|C<4>,5|H<1>} +H4H C17 C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(H)2{1|C<4>,5|H<1>} +H4H C18 C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)2(H){1|C<3>,4|H<1>} +H4H C19 C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(H)2{1|C<4>,5|H<1>} +H4H C21 C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(H){5|H<1>} +H4H O1 O(CC[5,6]N) +H4H N3 N(SC[6a]OO)(CC[5,6]O)(H) +H4H S4 S(C[6a]C[6a]2)(NCH)(O)2 +H4H O5 O(SC[6a]NO) +H4H O6 O(SC[6a]NO) +H4H C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|S<4>} +H4H C10 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +H4H N12 N(CC[6a]) +H4H C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(Cl){1|C<3>,1|H<1>,1|S<4>} +H4H CL1 Cl(C[6a]C[6a]2) +H4H C20 C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,1|C<4>,4|H<1>} +H4H C22 C[5,5](C[5,5,6]C[5,6]2H)2(H)2{1|C<3>,7|H<1>} +H4H H1 H(C[6a]C[6a]2) +H4H H2 H(C[6a]C[6a]2) +H4H H3 H(C[5,6]C[5,5,6]C[5,6]C) +H4H H4 H(C[5,6]C[5,5,6]C[5,6]H) +H4H H5 H(C[5,6]C[5,5,6]C[5,6]H) +H4H H6 H(C[5,5,6]C[5,5]C[5,6]2) +H4H H7 H(C[5,6]C[5,5,6]C[5,6]H) +H4H H8 H(C[5,6]C[5,5,6]C[5,6]H) +H4H H9 H(C[5,5,6]C[5,5]C[5,6]2) +H4H H10 H(NCS) +H4H H11 H(C[6a]C[6a]2) +H4H H12 H(C[5,6]C[5,5,6]C[5,6]H) +H4H H13 H(C[5,6]C[5,5,6]C[5,6]H) +H4H H14 H(C[5,5]C[5,5,6]2H) +H4H H15 H(C[5,5]C[5,5,6]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -H4H C18 C22 SINGLE n 1.526 0.0200 1.526 0.0200 -H4H C21 C22 SINGLE n 1.547 0.0200 1.547 0.0200 -H4H C17 C18 SINGLE n 1.504 0.0200 1.504 0.0200 -H4H C16 C17 SINGLE n 1.548 0.0100 1.548 0.0100 -H4H C18 C19 SINGLE n 1.534 0.0200 1.534 0.0200 -H4H C16 C21 SINGLE n 1.547 0.0160 1.547 0.0160 -H4H C2 C16 SINGLE n 1.522 0.0100 1.522 0.0100 -H4H C21 C20 SINGLE n 1.535 0.0100 1.535 0.0100 -H4H C2 O1 DOUBLE n 1.235 0.0100 1.235 0.0100 -H4H C19 C20 SINGLE n 1.534 0.0200 1.534 0.0200 -H4H C2 N3 SINGLE n 1.369 0.0200 1.369 0.0200 -H4H N3 S4 SINGLE n 1.632 0.0167 1.632 0.0167 -H4H S4 O5 DOUBLE n 1.429 0.0100 1.429 0.0100 -H4H C7 S4 SINGLE n 1.762 0.0152 1.762 0.0152 -H4H S4 O6 DOUBLE n 1.429 0.0100 1.429 0.0100 -H4H C7 C15 SINGLE y 1.384 0.0100 1.384 0.0100 -H4H C15 C13 DOUBLE y 1.380 0.0128 1.380 0.0128 -H4H C7 C8 DOUBLE y 1.384 0.0100 1.384 0.0100 -H4H C13 CL1 SINGLE n 1.738 0.0100 1.738 0.0100 -H4H C10 C13 SINGLE y 1.396 0.0100 1.396 0.0100 -H4H C8 C9 SINGLE y 1.381 0.0100 1.381 0.0100 -H4H C9 C10 DOUBLE y 1.392 0.0100 1.392 0.0100 -H4H C11 C10 SINGLE n 1.446 0.0100 1.446 0.0100 -H4H C11 N12 TRIPLE n 1.149 0.0200 1.149 0.0200 -H4H C8 H1 SINGLE n 1.082 0.0130 0.945 0.0130 -H4H C15 H2 SINGLE n 1.082 0.0130 0.937 0.0156 -H4H C16 H3 SINGLE n 1.089 0.0100 0.995 0.0100 -H4H C17 H4 SINGLE n 1.089 0.0100 0.986 0.0100 -H4H C17 H5 SINGLE n 1.089 0.0100 0.986 0.0100 -H4H C18 H6 SINGLE n 1.089 0.0100 0.995 0.0100 -H4H C19 H7 SINGLE n 1.089 0.0100 0.986 0.0200 -H4H C19 H8 SINGLE n 1.089 0.0100 0.986 0.0200 -H4H C21 H9 SINGLE n 1.089 0.0100 0.998 0.0100 -H4H N3 H10 SINGLE n 1.016 0.0100 0.867 0.0103 -H4H C9 H11 SINGLE n 1.082 0.0130 0.941 0.0168 -H4H C20 H12 SINGLE n 1.089 0.0100 0.985 0.0146 -H4H C20 H13 SINGLE n 1.089 0.0100 0.985 0.0146 -H4H C22 H14 SINGLE n 1.089 0.0100 0.985 0.0100 -H4H C22 H15 SINGLE n 1.089 0.0100 0.985 0.0100 +H4H C18 C22 SINGLE n 1.526 0.0200 1.526 0.0200 +H4H C21 C22 SINGLE n 1.547 0.0200 1.547 0.0200 +H4H C17 C18 SINGLE n 1.504 0.0200 1.504 0.0200 +H4H C16 C17 SINGLE n 1.550 0.0100 1.550 0.0100 +H4H C18 C19 SINGLE n 1.534 0.0200 1.534 0.0200 +H4H C16 C21 SINGLE n 1.549 0.0170 1.549 0.0170 +H4H C2 C16 SINGLE n 1.519 0.0100 1.519 0.0100 +H4H C21 C20 SINGLE n 1.536 0.0100 1.536 0.0100 +H4H C2 O1 DOUBLE n 1.229 0.0152 1.229 0.0152 +H4H C19 C20 SINGLE n 1.534 0.0200 1.534 0.0200 +H4H C2 N3 SINGLE n 1.379 0.0120 1.379 0.0120 +H4H N3 S4 SINGLE n 1.642 0.0162 1.642 0.0162 +H4H S4 O5 DOUBLE n 1.430 0.0100 1.430 0.0100 +H4H C7 S4 SINGLE n 1.762 0.0140 1.762 0.0140 +H4H S4 O6 DOUBLE n 1.430 0.0100 1.430 0.0100 +H4H C7 C15 SINGLE y 1.386 0.0100 1.386 0.0100 +H4H C15 C13 DOUBLE y 1.383 0.0118 1.383 0.0118 +H4H C7 C8 DOUBLE y 1.386 0.0100 1.386 0.0100 +H4H C13 CL1 SINGLE n 1.737 0.0100 1.737 0.0100 +H4H C10 C13 SINGLE y 1.396 0.0100 1.396 0.0100 +H4H C8 C9 SINGLE y 1.383 0.0100 1.383 0.0100 +H4H C9 C10 DOUBLE y 1.391 0.0111 1.391 0.0111 +H4H C11 C10 SINGLE n 1.445 0.0100 1.445 0.0100 +H4H C11 N12 TRIPLE n 1.143 0.0104 1.143 0.0104 +H4H C8 H1 SINGLE n 1.085 0.0150 0.937 0.0168 +H4H C15 H2 SINGLE n 1.085 0.0150 0.944 0.0200 +H4H C16 H3 SINGLE n 1.092 0.0100 0.997 0.0100 +H4H C17 H4 SINGLE n 1.092 0.0100 0.982 0.0135 +H4H C17 H5 SINGLE n 1.092 0.0100 0.982 0.0135 +H4H C18 H6 SINGLE n 1.092 0.0100 0.995 0.0100 +H4H C19 H7 SINGLE n 1.092 0.0100 0.988 0.0165 +H4H C19 H8 SINGLE n 1.092 0.0100 0.988 0.0165 +H4H C21 H9 SINGLE n 1.092 0.0100 0.992 0.0160 +H4H N3 H10 SINGLE n 1.013 0.0120 0.871 0.0200 +H4H C9 H11 SINGLE n 1.085 0.0150 0.943 0.0163 +H4H C20 H12 SINGLE n 1.092 0.0100 0.984 0.0139 +H4H C20 H13 SINGLE n 1.092 0.0100 0.984 0.0139 +H4H C22 H14 SINGLE n 1.092 0.0100 0.985 0.0100 +H4H C22 H15 SINGLE n 1.092 0.0100 0.985 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -114,79 +157,80 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -H4H C16 C2 O1 121.323 1.76 -H4H C16 C2 N3 116.490 1.59 -H4H O1 C2 N3 122.187 1.50 -H4H S4 C7 C15 119.701 1.50 -H4H S4 C7 C8 119.944 1.50 -H4H C15 C7 C8 120.354 1.50 -H4H C7 C8 C9 119.379 1.50 -H4H C7 C8 H1 120.263 1.50 -H4H C9 C8 H1 120.358 1.50 -H4H C10 C11 N12 177.968 1.50 -H4H C7 C15 C13 120.414 1.50 -H4H C7 C15 H2 119.734 1.50 -H4H C13 C15 H2 119.852 1.50 -H4H C17 C16 C21 102.385 1.50 -H4H C17 C16 C2 114.337 2.10 -H4H C17 C16 H3 109.198 1.50 -H4H C21 C16 C2 112.803 2.93 -H4H C21 C16 H3 108.786 1.72 -H4H C2 C16 H3 108.496 1.81 -H4H C18 C17 C16 103.950 1.50 -H4H C18 C17 H4 111.001 1.50 -H4H C18 C17 H5 111.001 1.50 -H4H C16 C17 H4 110.867 1.50 -H4H C16 C17 H5 110.867 1.50 -H4H H4 C17 H5 109.065 1.50 -H4H C22 C18 C17 100.806 1.50 -H4H C22 C18 C19 101.878 1.50 -H4H C22 C18 H6 114.875 1.50 -H4H C17 C18 C19 108.642 1.50 -H4H C17 C18 H6 114.515 1.50 -H4H C19 C18 H6 114.861 1.50 -H4H C18 C19 C20 103.150 1.50 -H4H C18 C19 H7 111.097 1.50 -H4H C18 C19 H8 111.097 1.50 -H4H C20 C19 H7 111.200 1.50 -H4H C20 C19 H8 111.200 1.50 -H4H H7 C19 H8 108.958 1.50 -H4H C22 C21 C16 101.188 1.50 -H4H C22 C21 C20 101.482 1.50 -H4H C22 C21 H9 115.060 1.50 -H4H C16 C21 C20 107.934 1.50 -H4H C16 C21 H9 114.031 1.50 -H4H C20 C21 H9 114.715 1.50 -H4H C2 N3 S4 124.511 1.50 -H4H C2 N3 H10 119.078 2.01 -H4H S4 N3 H10 116.411 2.75 -H4H N3 S4 O5 106.615 2.76 -H4H N3 S4 C7 105.557 1.50 -H4H N3 S4 O6 106.615 2.76 -H4H O5 S4 C7 107.960 1.50 -H4H O5 S4 O6 119.599 1.50 -H4H C7 S4 O6 107.960 1.50 -H4H C8 C9 C10 119.896 1.50 -H4H C8 C9 H11 119.779 1.50 -H4H C10 C9 H11 120.325 1.50 -H4H C13 C10 C9 119.943 1.50 -H4H C13 C10 C11 120.584 1.50 -H4H C9 C10 C11 119.473 1.50 -H4H C15 C13 CL1 119.911 1.50 -H4H C15 C13 C10 120.013 1.50 -H4H CL1 C13 C10 120.076 1.50 -H4H C21 C20 C19 103.546 1.50 -H4H C21 C20 H12 111.131 1.50 -H4H C21 C20 H13 111.131 1.50 -H4H C19 C20 H12 111.200 1.50 -H4H C19 C20 H13 111.200 1.50 -H4H H12 C20 H13 108.958 1.50 -H4H C18 C22 C21 94.762 1.50 -H4H C18 C22 H14 113.105 1.50 -H4H C18 C22 H15 113.105 1.50 -H4H C21 C22 H14 112.944 1.50 -H4H C21 C22 H15 112.944 1.50 -H4H H14 C22 H15 110.244 1.50 +H4H C16 C2 O1 121.143 2.52 +H4H C16 C2 N3 116.588 3.00 +H4H O1 C2 N3 122.269 1.73 +H4H S4 C7 C15 119.552 1.50 +H4H S4 C7 C8 119.741 1.50 +H4H C15 C7 C8 120.707 1.50 +H4H C7 C8 C9 119.634 1.50 +H4H C7 C8 H1 120.125 1.50 +H4H C9 C8 H1 120.242 1.50 +H4H C10 C11 N12 180.000 3.00 +H4H C7 C15 C13 119.436 1.50 +H4H C7 C15 H2 120.919 3.00 +H4H C13 C15 H2 119.645 1.50 +H4H C17 C16 C21 102.385 1.50 +H4H C17 C16 C2 114.252 3.00 +H4H C17 C16 H3 108.997 2.17 +H4H C21 C16 C2 113.463 3.00 +H4H C21 C16 H3 108.935 2.41 +H4H C2 C16 H3 108.674 2.31 +H4H C18 C17 C16 103.950 1.50 +H4H C18 C17 H4 110.881 1.50 +H4H C18 C17 H5 110.881 1.50 +H4H C16 C17 H4 111.047 1.50 +H4H C16 C17 H5 111.047 1.50 +H4H H4 C17 H5 109.118 1.50 +H4H C22 C18 C17 100.834 1.50 +H4H C22 C18 C19 101.366 3.00 +H4H C22 C18 H6 114.870 1.50 +H4H C17 C18 C19 108.955 2.12 +H4H C17 C18 H6 114.687 1.50 +H4H C19 C18 H6 114.899 1.50 +H4H C18 C19 C20 103.294 1.50 +H4H C18 C19 H7 111.024 1.50 +H4H C18 C19 H8 111.024 1.50 +H4H C20 C19 H7 111.191 1.50 +H4H C20 C19 H8 111.191 1.50 +H4H H7 C19 H8 108.995 2.00 +H4H C22 C21 C16 101.223 2.00 +H4H C22 C21 C20 101.229 3.00 +H4H C22 C21 H9 115.196 2.55 +H4H C16 C21 C20 107.934 1.50 +H4H C16 C21 H9 114.032 1.50 +H4H C20 C21 H9 114.763 1.50 +H4H C2 N3 S4 124.500 1.50 +H4H C2 N3 H10 119.111 3.00 +H4H S4 N3 H10 116.389 3.00 +H4H N3 S4 O5 106.751 3.00 +H4H N3 S4 C7 105.567 1.50 +H4H N3 S4 O6 106.751 3.00 +H4H O5 S4 C7 107.904 1.50 +H4H O5 S4 O6 119.639 1.50 +H4H C7 S4 O6 107.904 1.50 +H4H C8 C9 C10 120.361 1.50 +H4H C8 C9 H11 119.510 1.50 +H4H C10 C9 H11 120.129 1.50 +H4H C13 C10 C9 119.554 1.50 +H4H C13 C10 C11 120.715 1.50 +H4H C9 C10 C11 119.731 1.50 +H4H C15 C13 CL1 118.517 1.50 +H4H C15 C13 C10 120.309 1.61 +H4H CL1 C13 C10 121.174 1.50 +H4H C21 C20 C19 103.673 2.32 +H4H C21 C20 H12 111.142 1.91 +H4H C21 C20 H13 111.142 1.91 +H4H C19 C20 H12 111.191 1.50 +H4H C19 C20 H13 111.191 1.50 +H4H H12 C20 H13 108.995 2.00 +H4H C18 C22 C21 95.213 3.00 +H4H C18 C22 H14 112.853 1.50 +H4H C18 C22 H15 112.853 1.50 +H4H C21 C22 H14 113.005 1.57 +H4H C21 C22 H15 113.005 1.57 +H4H H14 C22 H15 110.355 2.31 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -197,25 +241,25 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -H4H sp2_sp2_3 O1 C2 N3 S4 0.000 5.0 2 -H4H sp2_sp3_1 O1 C2 C16 C17 0.000 10.0 6 -H4H sp2_sp3_8 C2 N3 S4 O5 120.000 10.0 6 -H4H const_15 C11 C10 C9 C8 180.000 10.0 2 -H4H const_12 C11 C10 C13 CL1 0.000 10.0 2 -H4H sp2_sp3_15 C15 C7 S4 N3 30.000 10.0 6 -H4H const_23 S4 C7 C8 C9 180.000 10.0 2 -H4H const_sp2_sp2_2 C13 C15 C7 S4 180.000 5.0 2 -H4H const_17 C7 C8 C9 C10 0.000 10.0 2 -H4H other_tor_1 N12 C11 C10 C13 90.000 10.0 1 -H4H const_sp2_sp2_7 CL1 C13 C15 C7 180.000 5.0 2 -H4H sp3_sp3_4 C2 C16 C17 C18 -60.000 10.0 3 -H4H sp3_sp3_67 C2 C16 C21 C22 60.000 10.0 3 -H4H sp3_sp3_10 C16 C17 C18 C22 -60.000 10.0 3 -H4H sp3_sp3_46 C17 C18 C22 C21 60.000 10.0 3 -H4H sp3_sp3_19 C22 C18 C19 C20 60.000 10.0 3 -H4H sp3_sp3_28 C18 C19 C20 C21 -60.000 10.0 3 -H4H sp3_sp3_37 C19 C20 C21 C22 60.000 10.0 3 -H4H sp3_sp3_55 C16 C21 C22 C18 -60.000 10.0 3 +H4H sp2_sp2_1 O1 C2 N3 S4 0.000 5.0 2 +H4H sp2_sp3_1 O1 C2 C16 C17 0.000 20.0 6 +H4H sp2_sp3_2 C2 N3 S4 O5 120.000 20.0 6 +H4H const_0 C11 C10 C9 C8 180.000 0.0 1 +H4H const_1 C11 C10 C13 CL1 0.000 0.0 1 +H4H sp2_sp3_3 C15 C7 S4 N3 30.000 20.0 6 +H4H const_2 S4 C7 C8 C9 180.000 0.0 1 +H4H const_3 C13 C15 C7 S4 180.000 0.0 1 +H4H const_4 C7 C8 C9 C10 0.000 0.0 1 +H4H const_5 CL1 C13 C15 C7 180.000 0.0 1 +H4H sp3_sp3_1 C2 C16 C17 C18 -60.000 10.0 3 +H4H sp3_sp3_2 C2 C16 C21 C22 60.000 10.0 3 +H4H sp3_sp3_3 C16 C17 C18 C22 -60.000 10.0 3 +H4H sp3_sp3_4 C17 C18 C22 C21 60.000 10.0 3 +H4H sp3_sp3_5 C22 C18 C19 C20 60.000 10.0 3 +H4H sp3_sp3_6 C18 C19 C20 C21 -60.000 10.0 3 +H4H sp3_sp3_7 C19 C20 C21 C22 60.000 10.0 3 +H4H sp3_sp3_8 C16 C21 C22 C18 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -224,53 +268,84 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -H4H chir_1 C16 C2 C21 C17 positive -H4H chir_2 C18 C17 C22 C19 positive -H4H chir_3 C21 C16 C22 C20 negative -H4H chir_4 S4 O5 O6 N3 both +H4H chir_1 C16 C2 C21 C17 positive +H4H chir_2 C18 C17 C22 C19 positive +H4H chir_3 C21 C16 C22 C20 negative +H4H chir_4 S4 O5 O6 N3 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -H4H plan-1 C10 0.020 -H4H plan-1 C11 0.020 -H4H plan-1 C13 0.020 -H4H plan-1 C15 0.020 -H4H plan-1 C7 0.020 -H4H plan-1 C8 0.020 -H4H plan-1 C9 0.020 -H4H plan-1 CL1 0.020 -H4H plan-1 H1 0.020 -H4H plan-1 H11 0.020 -H4H plan-1 H2 0.020 -H4H plan-1 S4 0.020 -H4H plan-2 C16 0.020 -H4H plan-2 C2 0.020 -H4H plan-2 N3 0.020 -H4H plan-2 O1 0.020 -H4H plan-3 C2 0.020 -H4H plan-3 H10 0.020 -H4H plan-3 N3 0.020 -H4H plan-3 S4 0.020 +H4H plan-1 C10 0.020 +H4H plan-1 C11 0.020 +H4H plan-1 C13 0.020 +H4H plan-1 C15 0.020 +H4H plan-1 C7 0.020 +H4H plan-1 C8 0.020 +H4H plan-1 C9 0.020 +H4H plan-1 CL1 0.020 +H4H plan-1 H1 0.020 +H4H plan-1 H11 0.020 +H4H plan-1 H2 0.020 +H4H plan-1 S4 0.020 +H4H plan-2 C16 0.020 +H4H plan-2 C2 0.020 +H4H plan-2 N3 0.020 +H4H plan-2 O1 0.020 +H4H plan-3 C2 0.020 +H4H plan-3 H10 0.020 +H4H plan-3 N3 0.020 +H4H plan-3 S4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +H4H ring-1 C7 YES +H4H ring-1 C8 YES +H4H ring-1 C15 YES +H4H ring-1 C9 YES +H4H ring-1 C10 YES +H4H ring-1 C13 YES +H4H ring-2 C18 NO +H4H ring-2 C19 NO +H4H ring-2 C21 NO +H4H ring-2 C20 NO +H4H ring-2 C22 NO +H4H ring-3 C16 NO +H4H ring-3 C17 NO +H4H ring-3 C18 NO +H4H ring-3 C19 NO +H4H ring-3 C21 NO +H4H ring-3 C20 NO +H4H ring-4 C16 NO +H4H ring-4 C17 NO +H4H ring-4 C18 NO +H4H ring-4 C21 NO +H4H ring-4 C22 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -H4H InChI InChI 1.03 InChI=1S/C15H15ClN2O3S/c16-14-7-12(4-3-11(14)8-17)22(20,21)18-15(19)13-6-9-1-2-10(13)5-9/h3-4,7,9-10,13H,1-2,5-6H2,(H,18,19)/t9-,10+,13-/m0/s1 -H4H InChIKey InChI 1.03 RHQQLCMXOXXSOP-CWSCBRNRSA-N -H4H SMILES_CANONICAL CACTVS 3.385 Clc1cc(ccc1C#N)[S](=O)(=O)NC(=O)[C@H]2C[C@H]3CC[C@@H]2C3 -H4H SMILES CACTVS 3.385 Clc1cc(ccc1C#N)[S](=O)(=O)NC(=O)[CH]2C[CH]3CC[CH]2C3 -H4H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc(c(cc1S(=O)(=O)NC(=O)[C@H]2C[C@H]3CC[C@@H]2C3)Cl)C#N -H4H SMILES "OpenEye OEToolkits" 2.0.6 c1cc(c(cc1S(=O)(=O)NC(=O)C2CC3CCC2C3)Cl)C#N +H4H InChI InChI 1.03 "InChI=1S/C15H15ClN2O3S/c16-14-7-12(4-3-11(14)8-17)22(20,21)18-15(19)13-6-9-1-2-10(13)5-9/h3-4,7,9-10,13H,1-2,5-6H2,(H,18,19)/t9-,10+,13-/m0/s1" +H4H InChIKey InChI 1.03 RHQQLCMXOXXSOP-CWSCBRNRSA-N +H4H SMILES_CANONICAL CACTVS 3.385 "Clc1cc(ccc1C#N)[S](=O)(=O)NC(=O)[C@H]2C[C@H]3CC[C@@H]2C3" +H4H SMILES CACTVS 3.385 "Clc1cc(ccc1C#N)[S](=O)(=O)NC(=O)[CH]2C[CH]3CC[CH]2C3" +H4H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1S(=O)(=O)NC(=O)[C@H]2C[C@H]3CC[C@@H]2C3)Cl)C#N" +H4H SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1S(=O)(=O)NC(=O)C2CC3CCC2C3)Cl)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -H4H acedrg 243 "dictionary generator" -H4H acedrg_database 11 "data source" -H4H rdkit 2017.03.2 "Chemoinformatics tool" -H4H refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H4H acedrg 326 "dictionary generator" +H4H acedrg_database 12 "data source" +H4H rdkit 2023.03.3 "Chemoinformatics tool" +H4H servalcat 0.4.120 'optimization tool' diff --git a/h/H4K.cif b/h/H4K.cif index bdd0578cf..77ff12461 100644 --- a/h/H4K.cif +++ b/h/H4K.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,95 +7,134 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -H4K H4K 1-(5-cyanopyrazin-2-yl)-3-isoquinolin-3-ylurea NON-POLYMER 32 22 . -# +H4K H4K "1-(5-cyanopyrazin-2-yl)-3-isoquinolin-3-ylurea" NON-POLYMER 32 22 . + data_comp_H4K -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -H4K N4 N NSP 0 10.356 -5.526 13.519 -H4K C6 C CSP 0 11.154 -5.033 12.854 -H4K C4 C CR6 0 12.181 -4.418 12.036 -H4K N2 N NRD6 0 11.964 -3.151 11.679 -H4K C3 C CR16 0 12.887 -2.540 10.923 -H4K C5 C CR16 0 13.325 -5.090 11.640 -H4K N3 N NRD6 0 14.258 -4.497 10.885 -H4K C2 C CR6 0 14.054 -3.218 10.515 -H4K N1 N NH1 0 15.040 -2.603 9.722 -H4K C1 C C 0 16.198 -3.112 9.165 -H4K O O O 0 16.331 -3.246 7.955 -H4K N5 N NH1 0 17.193 -3.459 10.059 -H4K C7 C CR6 0 18.503 -3.913 9.831 -H4K N6 N NRD6 0 18.828 -5.061 10.452 -H4K C15 C CR16 0 20.037 -5.574 10.304 -H4K C14 C CR66 0 21.043 -4.960 9.499 -H4K C9 C CR66 0 20.724 -3.750 8.835 -H4K C8 C CR16 0 19.422 -3.220 9.010 -H4K C13 C CR16 0 22.327 -5.533 9.360 -H4K C12 C CR16 0 23.262 -4.914 8.580 -H4K C11 C CR16 0 22.958 -3.709 7.914 -H4K C10 C CR16 0 21.725 -3.141 8.036 -H4K H2 H H 0 12.745 -1.648 10.665 -H4K H3 H H 0 13.456 -5.984 11.905 -H4K H1 H H 0 14.908 -1.745 9.541 -H4K H4 H H 0 16.960 -3.381 10.912 -H4K H10 H H 0 20.243 -6.379 10.748 -H4K H5 H H 0 19.181 -2.415 8.580 -H4K H9 H H 0 22.541 -6.338 9.801 -H4K H8 H H 0 24.120 -5.296 8.487 -H4K H7 H H 0 23.615 -3.292 7.378 -H4K H6 H H 0 21.533 -2.335 7.585 +H4K N4 N4 N NSP 0 10.851 -5.810 13.593 +H4K C6 C6 C CSP 0 11.547 -5.221 12.904 +H4K C4 C4 C CR6 0 12.429 -4.471 12.028 +H4K N2 N2 N N20 0 11.965 -3.302 11.568 +H4K C3 C3 C CR16 0 12.771 -2.618 10.763 +H4K C5 C5 C CR16 0 13.681 -4.956 11.697 +H4K N3 N3 N N20 0 14.490 -4.265 10.891 +H4K C2 C2 C CR6 0 14.051 -3.094 10.426 +H4K N1 N1 N NH1 0 14.942 -2.416 9.576 +H4K C1 C1 C C 0 16.252 -2.606 9.148 +H4K O O O O 0 16.704 -1.825 8.318 +H4K N5 N5 N NH1 0 17.023 -3.626 9.702 +H4K C7 C7 C CR6 0 18.373 -4.008 9.588 +H4K N6 N6 N N20 0 18.688 -5.078 10.339 +H4K C15 C15 C CR16 0 19.913 -5.558 10.348 +H4K C14 C14 C CR66 0 20.956 -4.997 9.592 +H4K C9 C9 C CR66 0 20.662 -3.873 8.796 +H4K C8 C8 C CR16 0 19.338 -3.381 8.808 +H4K C13 C13 C CR16 0 22.267 -5.519 9.608 +H4K C12 C12 C CR16 0 23.242 -4.937 8.857 +H4K C11 C11 C CR16 0 22.957 -3.817 8.061 +H4K C10 C10 C CR16 0 21.702 -3.298 8.030 +H4K H2 H2 H H 0 12.485 -1.792 10.421 +H4K H3 H3 H H 0 13.973 -5.785 12.043 +H4K H1 H1 H H 0 14.591 -1.687 9.220 +H4K H4 H4 H H 0 16.556 -4.149 10.235 +H4K H10 H10 H H 0 20.098 -6.306 10.881 +H4K H5 H5 H H 0 19.124 -2.632 8.283 +H4K H9 H9 H H 0 22.471 -6.270 10.138 +H4K H8 H8 H H 0 24.117 -5.290 8.871 +H4K H7 H7 H H 0 23.641 -3.422 7.544 +H4K H6 H6 H H 0 21.520 -2.544 7.491 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +H4K N4 N(CC[6a]) +H4K C6 C(C[6a]C[6a]N[6a])(N) +H4K C4 C[6a](C[6a]N[6a]H)(N[6a]C[6a])(CN){1|C<3>,1|H<1>} +H4K N2 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|H<1>,1|N<2>,1|N<3>} +H4K C3 C[6a](C[6a]N[6a]N)(N[6a]C[6a])(H){1|C<2>,1|C<3>} +H4K C5 C[6a](C[6a]N[6a]C)(N[6a]C[6a])(H){1|C<3>,1|N<3>} +H4K N3 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<2>,1|H<1>,1|N<2>} +H4K C2 C[6a](C[6a]N[6a]H)(N[6a]C[6a])(NCH){1|C<3>,1|H<1>} +H4K N1 N(C[6a]C[6a]N[6a])(CNO)(H) +H4K C1 C(NC[6a]H)2(O) +H4K O O(CNN) +H4K N5 N(C[6a]C[6a]N[6a])(CNO)(H) +H4K C7 C[6a](C[6a]C[6a,6a]H)(N[6a]C[6a])(NCH){1|H<1>,2|C<3>} +H4K N6 N[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N){1|H<1>,2|C<3>} +H4K C15 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(H){1|H<1>,1|N<3>,3|C<3>} +H4K C14 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]H){2|C<3>,3|H<1>} +H4K C9 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{1|C<3>,1|N<2>,1|N<3>,3|H<1>} +H4K C8 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]N)(H){1|H<1>,3|C<3>} +H4K C13 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +H4K C12 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +H4K C11 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +H4K C10 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +H4K H2 H(C[6a]C[6a]N[6a]) +H4K H3 H(C[6a]C[6a]N[6a]) +H4K H1 H(NC[6a]C) +H4K H4 H(NC[6a]C) +H4K H10 H(C[6a]C[6a,6a]N[6a]) +H4K H5 H(C[6a]C[6a,6a]C[6a]) +H4K H9 H(C[6a]C[6a,6a]C[6a]) +H4K H8 H(C[6a]C[6a]2) +H4K H7 H(C[6a]C[6a]2) +H4K H6 H(C[6a]C[6a,6a]C[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -H4K C11 C10 DOUBLE y 1.358 0.0118 1.358 0.0118 -H4K C9 C10 SINGLE y 1.415 0.0105 1.415 0.0105 -H4K C12 C11 SINGLE y 1.402 0.0131 1.402 0.0131 -H4K C1 O DOUBLE n 1.225 0.0102 1.225 0.0102 -H4K C9 C8 DOUBLE y 1.415 0.0105 1.415 0.0105 -H4K C7 C8 SINGLE y 1.398 0.0176 1.398 0.0176 -H4K C14 C9 SINGLE y 1.415 0.0100 1.415 0.0100 -H4K C13 C12 DOUBLE y 1.361 0.0102 1.361 0.0102 -H4K N1 C1 SINGLE n 1.380 0.0100 1.380 0.0100 -H4K C1 N5 SINGLE n 1.380 0.0100 1.380 0.0100 -H4K C2 N1 SINGLE n 1.404 0.0136 1.404 0.0136 -H4K N5 C7 SINGLE n 1.404 0.0136 1.404 0.0136 -H4K C7 N6 DOUBLE y 1.338 0.0104 1.338 0.0104 -H4K C14 C13 SINGLE y 1.411 0.0100 1.411 0.0100 -H4K C15 C14 DOUBLE y 1.419 0.0200 1.419 0.0200 -H4K N6 C15 SINGLE y 1.314 0.0113 1.314 0.0113 -H4K C3 C2 DOUBLE y 1.405 0.0124 1.405 0.0124 -H4K N3 C2 SINGLE y 1.335 0.0160 1.335 0.0160 -H4K N2 C3 SINGLE y 1.334 0.0134 1.334 0.0134 -H4K C5 N3 DOUBLE y 1.334 0.0106 1.334 0.0106 -H4K C4 N2 DOUBLE y 1.324 0.0159 1.324 0.0159 -H4K C4 C5 SINGLE y 1.379 0.0115 1.379 0.0115 -H4K C6 C4 SINGLE n 1.450 0.0100 1.450 0.0100 -H4K N4 C6 TRIPLE n 1.149 0.0200 1.149 0.0200 -H4K C3 H2 SINGLE n 1.082 0.0130 0.940 0.0115 -H4K C5 H3 SINGLE n 1.082 0.0130 0.942 0.0200 -H4K N1 H1 SINGLE n 1.016 0.0100 0.887 0.0200 -H4K N5 H4 SINGLE n 1.016 0.0100 0.887 0.0200 -H4K C15 H10 SINGLE n 1.082 0.0130 0.943 0.0200 -H4K C8 H5 SINGLE n 1.082 0.0130 0.944 0.0183 -H4K C13 H9 SINGLE n 1.082 0.0130 0.942 0.0169 -H4K C12 H8 SINGLE n 1.082 0.0130 0.944 0.0184 -H4K C11 H7 SINGLE n 1.082 0.0130 0.944 0.0184 -H4K C10 H6 SINGLE n 1.082 0.0130 0.944 0.0192 +H4K C11 C10 DOUBLE y 1.359 0.0134 1.359 0.0134 +H4K C9 C10 SINGLE y 1.415 0.0121 1.415 0.0121 +H4K C12 C11 SINGLE y 1.402 0.0144 1.402 0.0144 +H4K C1 O DOUBLE n 1.225 0.0119 1.225 0.0119 +H4K C9 C8 DOUBLE y 1.414 0.0103 1.414 0.0103 +H4K C7 C8 SINGLE y 1.375 0.0200 1.375 0.0200 +H4K C14 C9 SINGLE y 1.412 0.0100 1.412 0.0100 +H4K C13 C12 DOUBLE y 1.360 0.0112 1.360 0.0112 +H4K N1 C1 SINGLE n 1.382 0.0128 1.382 0.0128 +H4K C1 N5 SINGLE n 1.382 0.0128 1.382 0.0128 +H4K C2 N1 SINGLE n 1.401 0.0100 1.401 0.0100 +H4K N5 C7 SINGLE n 1.401 0.0100 1.401 0.0100 +H4K C7 N6 DOUBLE y 1.337 0.0127 1.337 0.0127 +H4K C14 C13 SINGLE y 1.411 0.0100 1.411 0.0100 +H4K C15 C14 DOUBLE y 1.410 0.0200 1.410 0.0200 +H4K N6 C15 SINGLE y 1.314 0.0100 1.314 0.0100 +H4K C3 C2 DOUBLE y 1.404 0.0100 1.404 0.0100 +H4K N3 C2 SINGLE y 1.333 0.0100 1.333 0.0100 +H4K N2 C3 SINGLE y 1.328 0.0100 1.328 0.0100 +H4K C5 N3 DOUBLE y 1.334 0.0106 1.334 0.0106 +H4K C4 N2 DOUBLE y 1.341 0.0100 1.341 0.0100 +H4K C4 C5 SINGLE y 1.385 0.0100 1.385 0.0100 +H4K C6 C4 SINGLE n 1.451 0.0100 1.451 0.0100 +H4K N4 C6 TRIPLE n 1.143 0.0100 1.143 0.0100 +H4K C3 H2 SINGLE n 1.085 0.0150 0.938 0.0150 +H4K C5 H3 SINGLE n 1.085 0.0150 0.944 0.0200 +H4K N1 H1 SINGLE n 1.013 0.0120 0.881 0.0200 +H4K N5 H4 SINGLE n 1.013 0.0120 0.881 0.0200 +H4K C15 H10 SINGLE n 1.085 0.0150 0.937 0.0117 +H4K C8 H5 SINGLE n 1.085 0.0150 0.942 0.0177 +H4K C13 H9 SINGLE n 1.085 0.0150 0.941 0.0175 +H4K C12 H8 SINGLE n 1.085 0.0150 0.944 0.0200 +H4K C11 H7 SINGLE n 1.085 0.0150 0.944 0.0200 +H4K C10 H6 SINGLE n 1.085 0.0150 0.944 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -104,58 +142,59 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -H4K C4 C6 N4 177.968 1.50 -H4K N2 C4 C5 121.374 1.50 -H4K N2 C4 C6 115.960 1.50 -H4K C5 C4 C6 122.666 1.50 -H4K C3 N2 C4 117.909 1.50 -H4K C2 C3 N2 121.142 1.50 -H4K C2 C3 H2 120.043 1.50 -H4K N2 C3 H2 118.815 1.50 -H4K N3 C5 C4 121.347 1.50 -H4K N3 C5 H3 118.837 1.50 -H4K C4 C5 H3 119.816 1.50 -H4K C2 N3 C5 117.424 1.50 -H4K N1 C2 C3 122.926 3.00 -H4K N1 C2 N3 116.269 2.68 -H4K C3 C2 N3 120.804 1.50 -H4K C1 N1 C2 130.315 1.50 -H4K C1 N1 H1 113.872 2.42 -H4K C2 N1 H1 115.813 1.88 -H4K O C1 N1 122.232 1.56 -H4K O C1 N5 122.232 1.56 -H4K N1 C1 N5 115.535 1.81 -H4K C1 N5 C7 130.315 1.50 -H4K C1 N5 H4 113.872 2.42 -H4K C7 N5 H4 115.813 1.88 -H4K C8 C7 N5 123.254 2.90 -H4K C8 C7 N6 121.019 1.50 -H4K N5 C7 N6 115.727 2.68 -H4K C7 N6 C15 118.489 1.50 -H4K C14 C15 N6 122.917 1.50 -H4K C14 C15 H10 118.569 1.50 -H4K N6 C15 H10 118.514 1.50 -H4K C9 C14 C13 120.286 2.03 -H4K C9 C14 C15 119.307 1.50 -H4K C13 C14 C15 120.407 1.50 -H4K C10 C9 C8 122.877 1.50 -H4K C10 C9 C14 118.272 1.50 -H4K C8 C9 C14 118.850 1.50 -H4K C9 C8 C7 119.418 1.50 -H4K C9 C8 H5 119.645 1.50 -H4K C7 C8 H5 120.937 1.50 -H4K C12 C13 C14 119.721 1.50 -H4K C12 C13 H9 119.905 1.50 -H4K C14 C13 H9 120.374 1.50 -H4K C11 C12 C13 120.375 1.50 -H4K C11 C12 H8 119.785 1.50 -H4K C13 C12 H8 119.841 1.50 -H4K C10 C11 C12 120.375 1.50 -H4K C10 C11 H7 119.841 1.50 -H4K C12 C11 H7 119.785 1.50 -H4K C11 C10 C9 120.975 1.50 -H4K C11 C10 H6 119.624 1.50 -H4K C9 C10 H6 119.396 1.50 +H4K C4 C6 N4 180.000 3.00 +H4K N2 C4 C5 122.970 1.50 +H4K N2 C4 C6 116.440 1.50 +H4K C5 C4 C6 120.591 1.50 +H4K C3 N2 C4 116.668 2.25 +H4K C2 C3 N2 120.873 1.50 +H4K C2 C3 H2 119.503 1.50 +H4K N2 C3 H2 119.624 1.50 +H4K N3 C5 C4 121.144 1.50 +H4K N3 C5 H3 119.072 1.50 +H4K C4 C5 H3 119.784 1.50 +H4K C2 N3 C5 117.499 2.11 +H4K N1 C2 C3 124.628 1.50 +H4K N1 C2 N3 114.525 3.00 +H4K C3 C2 N3 120.846 1.50 +H4K C1 N1 C2 129.766 3.00 +H4K C1 N1 H1 114.139 3.00 +H4K C2 N1 H1 116.095 3.00 +H4K O C1 N1 122.242 2.73 +H4K O C1 N5 122.242 2.73 +H4K N1 C1 N5 115.516 3.00 +H4K C1 N5 C7 129.766 3.00 +H4K C1 N5 H4 114.139 3.00 +H4K C7 N5 H4 116.095 3.00 +H4K C8 C7 N5 123.504 3.00 +H4K C8 C7 N6 120.994 1.65 +H4K N5 C7 N6 115.502 3.00 +H4K C7 N6 C15 118.494 1.90 +H4K C14 C15 N6 122.685 3.00 +H4K C14 C15 H10 118.639 3.00 +H4K N6 C15 H10 118.675 2.22 +H4K C9 C14 C13 119.730 1.50 +H4K C9 C14 C15 119.269 1.59 +H4K C13 C14 C15 121.001 3.00 +H4K C10 C9 C8 122.684 1.96 +H4K C10 C9 C14 118.530 1.50 +H4K C8 C9 C14 118.786 1.50 +H4K C9 C8 C7 119.771 1.64 +H4K C9 C8 H5 119.460 1.50 +H4K C7 C8 H5 120.769 1.50 +H4K C12 C13 C14 119.960 1.50 +H4K C12 C13 H9 119.860 1.50 +H4K C14 C13 H9 120.180 1.50 +H4K C11 C12 C13 120.403 1.50 +H4K C11 C12 H8 119.783 1.50 +H4K C13 C12 H8 119.814 1.50 +H4K C10 C11 C12 120.403 1.50 +H4K C10 C11 H7 119.814 1.50 +H4K C12 C11 H7 119.783 1.50 +H4K C11 C10 C9 120.971 1.50 +H4K C11 C10 H6 119.634 1.50 +H4K C9 C10 H6 119.398 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -166,91 +205,123 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -H4K sp2_sp2_13 C8 C7 N5 C1 180.000 5.0 2 -H4K const_48 N5 C7 N6 C15 180.000 10.0 2 -H4K const_23 N5 C7 C8 C9 180.000 10.0 2 -H4K const_33 C14 C15 N6 C7 0.000 10.0 2 -H4K const_29 C9 C14 C15 N6 0.000 10.0 2 -H4K const_sp2_sp2_1 C13 C14 C9 C10 0.000 5.0 2 -H4K const_49 C12 C13 C14 C9 0.000 10.0 2 -H4K const_26 C7 C8 C9 C10 180.000 10.0 2 -H4K const_sp2_sp2_6 C11 C10 C9 C8 180.000 5.0 2 -H4K const_17 C11 C12 C13 C14 0.000 10.0 2 -H4K const_13 C10 C11 C12 C13 0.000 10.0 2 -H4K other_tor_1 N4 C6 C4 N2 90.000 10.0 1 -H4K const_sp2_sp2_9 C9 C10 C11 C12 0.000 5.0 2 -H4K const_36 C6 C4 N2 C3 180.000 10.0 2 -H4K const_55 C6 C4 C5 N3 180.000 10.0 2 -H4K const_37 C2 C3 N2 C4 0.000 10.0 2 -H4K const_41 N1 C2 C3 N2 180.000 10.0 2 -H4K const_45 C4 C5 N3 C2 0.000 10.0 2 -H4K const_44 N1 C2 N3 C5 180.000 10.0 2 -H4K sp2_sp2_9 C3 C2 N1 C1 180.000 5.0 2 -H4K sp2_sp2_3 O C1 N1 C2 0.000 5.0 2 -H4K sp2_sp2_7 O C1 N5 C7 0.000 5.0 2 +H4K sp2_sp2_1 C8 C7 N5 C1 180.000 5.0 2 +H4K const_0 N5 C7 N6 C15 180.000 0.0 1 +H4K const_1 N5 C7 C8 C9 180.000 0.0 1 +H4K const_2 C14 C15 N6 C7 0.000 0.0 1 +H4K const_3 C9 C14 C15 N6 0.000 0.0 1 +H4K const_4 C13 C14 C9 C10 0.000 0.0 1 +H4K const_5 C12 C13 C14 C9 0.000 0.0 1 +H4K const_6 C7 C8 C9 C10 180.000 0.0 1 +H4K const_7 C11 C10 C9 C8 180.000 0.0 1 +H4K const_8 C11 C12 C13 C14 0.000 0.0 1 +H4K const_9 C10 C11 C12 C13 0.000 0.0 1 +H4K const_10 C9 C10 C11 C12 0.000 0.0 1 +H4K const_11 C6 C4 N2 C3 180.000 0.0 1 +H4K const_12 C6 C4 C5 N3 180.000 0.0 1 +H4K const_13 C2 C3 N2 C4 0.000 0.0 1 +H4K const_14 N1 C2 C3 N2 180.000 0.0 1 +H4K const_15 C4 C5 N3 C2 0.000 0.0 1 +H4K const_16 N1 C2 N3 C5 180.000 0.0 1 +H4K sp2_sp2_2 C3 C2 N1 C1 180.000 5.0 2 +H4K sp2_sp2_3 O C1 N1 C2 0.000 5.0 2 +H4K sp2_sp2_4 O C1 N5 C7 0.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -H4K plan-1 C10 0.020 -H4K plan-1 C11 0.020 -H4K plan-1 C12 0.020 -H4K plan-1 C13 0.020 -H4K plan-1 C14 0.020 -H4K plan-1 C15 0.020 -H4K plan-1 C7 0.020 -H4K plan-1 C8 0.020 -H4K plan-1 C9 0.020 -H4K plan-1 H10 0.020 -H4K plan-1 H5 0.020 -H4K plan-1 H6 0.020 -H4K plan-1 H7 0.020 -H4K plan-1 H8 0.020 -H4K plan-1 H9 0.020 -H4K plan-1 N5 0.020 -H4K plan-1 N6 0.020 -H4K plan-2 C2 0.020 -H4K plan-2 C3 0.020 -H4K plan-2 C4 0.020 -H4K plan-2 C5 0.020 -H4K plan-2 C6 0.020 -H4K plan-2 H2 0.020 -H4K plan-2 H3 0.020 -H4K plan-2 N1 0.020 -H4K plan-2 N2 0.020 -H4K plan-2 N3 0.020 -H4K plan-3 C1 0.020 -H4K plan-3 C2 0.020 -H4K plan-3 H1 0.020 -H4K plan-3 N1 0.020 -H4K plan-4 C1 0.020 -H4K plan-4 N1 0.020 -H4K plan-4 N5 0.020 -H4K plan-4 O 0.020 -H4K plan-5 C1 0.020 -H4K plan-5 C7 0.020 -H4K plan-5 H4 0.020 -H4K plan-5 N5 0.020 +H4K plan-1 C10 0.020 +H4K plan-1 C13 0.020 +H4K plan-1 C14 0.020 +H4K plan-1 C15 0.020 +H4K plan-1 C7 0.020 +H4K plan-1 C8 0.020 +H4K plan-1 C9 0.020 +H4K plan-1 H10 0.020 +H4K plan-1 H5 0.020 +H4K plan-1 N5 0.020 +H4K plan-1 N6 0.020 +H4K plan-2 C10 0.020 +H4K plan-2 C11 0.020 +H4K plan-2 C12 0.020 +H4K plan-2 C13 0.020 +H4K plan-2 C14 0.020 +H4K plan-2 C15 0.020 +H4K plan-2 C8 0.020 +H4K plan-2 C9 0.020 +H4K plan-2 H6 0.020 +H4K plan-2 H7 0.020 +H4K plan-2 H8 0.020 +H4K plan-2 H9 0.020 +H4K plan-3 C2 0.020 +H4K plan-3 C3 0.020 +H4K plan-3 C4 0.020 +H4K plan-3 C5 0.020 +H4K plan-3 C6 0.020 +H4K plan-3 H2 0.020 +H4K plan-3 H3 0.020 +H4K plan-3 N1 0.020 +H4K plan-3 N2 0.020 +H4K plan-3 N3 0.020 +H4K plan-4 C1 0.020 +H4K plan-4 C2 0.020 +H4K plan-4 H1 0.020 +H4K plan-4 N1 0.020 +H4K plan-5 C1 0.020 +H4K plan-5 N1 0.020 +H4K plan-5 N5 0.020 +H4K plan-5 O 0.020 +H4K plan-6 C1 0.020 +H4K plan-6 C7 0.020 +H4K plan-6 H4 0.020 +H4K plan-6 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +H4K ring-1 C7 YES +H4K ring-1 N6 YES +H4K ring-1 C15 YES +H4K ring-1 C14 YES +H4K ring-1 C9 YES +H4K ring-1 C8 YES +H4K ring-2 C14 YES +H4K ring-2 C9 YES +H4K ring-2 C13 YES +H4K ring-2 C12 YES +H4K ring-2 C11 YES +H4K ring-2 C10 YES +H4K ring-3 C4 YES +H4K ring-3 N2 YES +H4K ring-3 C3 YES +H4K ring-3 C5 YES +H4K ring-3 N3 YES +H4K ring-3 C2 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -H4K SMILES ACDLabs 12.01 O=C(Nc1ncc(nc1)C#N)Nc2ncc3c(c2)cccc3 -H4K InChI InChI 1.03 InChI=1S/C15H10N6O/c16-6-12-8-19-14(9-17-12)21-15(22)20-13-5-10-3-1-2-4-11(10)7-18-13/h1-5,7-9H,(H2,18,19,20,21,22) -H4K InChIKey InChI 1.03 GFPBJOCJVKFSBK-UHFFFAOYSA-N -H4K SMILES_CANONICAL CACTVS 3.370 O=C(Nc1cnc(cn1)C#N)Nc2cc3ccccc3cn2 -H4K SMILES CACTVS 3.370 O=C(Nc1cnc(cn1)C#N)Nc2cc3ccccc3cn2 -H4K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1ccc2cnc(cc2c1)NC(=O)Nc3cnc(cn3)C#N -H4K SMILES "OpenEye OEToolkits" 1.7.6 c1ccc2cnc(cc2c1)NC(=O)Nc3cnc(cn3)C#N +H4K SMILES ACDLabs 12.01 "O=C(Nc1ncc(nc1)C#N)Nc2ncc3c(c2)cccc3" +H4K InChI InChI 1.03 "InChI=1S/C15H10N6O/c16-6-12-8-19-14(9-17-12)21-15(22)20-13-5-10-3-1-2-4-11(10)7-18-13/h1-5,7-9H,(H2,18,19,20,21,22)" +H4K InChIKey InChI 1.03 GFPBJOCJVKFSBK-UHFFFAOYSA-N +H4K SMILES_CANONICAL CACTVS 3.370 "O=C(Nc1cnc(cn1)C#N)Nc2cc3ccccc3cn2" +H4K SMILES CACTVS 3.370 "O=C(Nc1cnc(cn1)C#N)Nc2cc3ccccc3cn2" +H4K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2cnc(cc2c1)NC(=O)Nc3cnc(cn3)C#N" +H4K SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2cnc(cc2c1)NC(=O)Nc3cnc(cn3)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -H4K acedrg 243 "dictionary generator" -H4K acedrg_database 11 "data source" -H4K rdkit 2017.03.2 "Chemoinformatics tool" -H4K refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H4K acedrg 326 "dictionary generator" +H4K acedrg_database 12 "data source" +H4K rdkit 2023.03.3 "Chemoinformatics tool" +H4K servalcat 0.4.120 'optimization tool' diff --git a/h/H4L.cif b/h/H4L.cif index db07ee780..b54d6bb44 100644 --- a/h/H4L.cif +++ b/h/H4L.cif @@ -7,125 +7,178 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -H4L H4L 3-[4-[2-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]propan-1-ol NON-POLYMER 47 26 . +H4L H4L "3-[4-[2-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]propan-1-ol" NON-POLYMER 47 26 . data_comp_H4L loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -H4L C16 C CR16 0 16.906 -1.017 30.925 -H4L C17 C CR6 0 17.322 -2.272 31.353 -H4L C13 C CSP 0 14.319 -1.879 28.372 -H4L C12 C CSP 0 13.456 -1.709 27.562 -H4L C11 C CR15 0 11.801 -0.266 26.251 -H4L C10 C CR5 0 12.424 -1.429 26.621 -H4L O26 O OH1 0 19.557 -3.907 34.778 -H4L C25 C CH2 0 18.906 -2.653 34.889 -H4L C24 C CH2 0 17.835 -2.506 33.837 -H4L C23 C CH2 0 18.387 -2.416 32.413 -H4L C15 C CR16 0 15.927 -0.882 29.953 -H4L C18 C CR16 0 16.728 -3.390 30.779 -H4L C19 C CR16 0 15.758 -3.269 29.815 -H4L C14 C CR6 0 15.337 -2.010 29.381 -H4L O9 O O2 0 11.888 -2.440 25.902 -H4L N8 N NRD5 0 10.891 -1.894 25.048 -H4L C7 C CR5 0 10.860 -0.610 25.275 -H4L C6 C CH2 0 9.909 0.281 24.533 -H4L N1 N NR5 0 10.573 1.475 24.014 -H4L C5 C CR5 0 11.479 1.565 22.988 -H4L C20 C CH1 0 11.967 0.397 22.183 -H4L O22 O OH1 0 11.996 0.760 20.801 -H4L C21 C CH3 0 13.314 -0.097 22.659 -H4L N4 N NRD5 0 11.855 2.825 22.821 -H4L C3 C CR15 0 11.169 3.556 23.767 -H4L C2 C CR15 0 10.385 2.739 24.499 -H4L H1 H H 0 17.296 -0.246 31.303 -H4L H2 H H 0 11.962 0.604 26.581 -H4L H3 H H 0 20.104 -3.985 35.418 -H4L H4 H H 0 19.569 -1.937 34.790 -H4L H5 H H 0 18.507 -2.576 35.782 -H4L H6 H H 0 17.314 -1.698 34.026 -H4L H7 H H 0 17.227 -3.271 33.893 -H4L H8 H H 0 18.994 -1.648 32.358 -H4L H9 H H 0 18.911 -3.225 32.226 -H4L H10 H H 0 15.659 -0.023 29.677 -H4L H11 H H 0 16.999 -4.250 31.058 -H4L H12 H H 0 15.373 -4.043 29.444 -H4L H13 H H 0 9.187 0.555 25.135 -H4L H14 H H 0 9.512 -0.212 23.787 -H4L H15 H H 0 11.322 -0.340 22.284 -H4L H16 H H 0 12.618 1.329 20.689 -H4L H17 H H 0 13.252 -0.355 23.584 -H4L H18 H H 0 13.964 0.605 22.565 -H4L H19 H H 0 13.582 -0.856 22.132 -H4L H20 H H 0 11.241 4.487 23.879 -H4L H21 H H 0 9.816 2.977 25.206 +H4L C16 C1 C CR16 0 -4.485 1.104 1.787 +H4L C17 C2 C CR6 0 -4.918 1.913 0.740 +H4L C13 C3 C CSP 0 -0.833 0.828 1.107 +H4L C12 C4 C CSP 0 0.326 0.532 1.179 +H4L C11 C5 C CR15 0 2.736 0.432 0.390 +H4L C10 C6 C CR5 0 1.702 0.195 1.224 +H4L O26 O1 O OH1 0 -8.932 2.685 -1.184 +H4L C25 C7 C CH2 0 -8.681 1.599 -0.306 +H4L C24 C8 C CH2 0 -7.198 1.314 -0.231 +H4L C23 C9 C CH2 0 -6.374 2.303 0.606 +H4L C15 C10 C CR16 0 -3.156 0.748 1.911 +H4L C18 C11 C CR16 0 -3.969 2.353 -0.178 +H4L C19 C12 C CR16 0 -2.647 2.003 -0.061 +H4L C14 C13 C CR6 0 -2.215 1.194 0.987 +H4L O9 O2 O O 0 2.155 -0.507 2.280 +H4L N8 N1 N N20 0 3.546 -0.711 2.082 +H4L C7 C14 C CR5 0 3.843 -0.137 0.951 +H4L C6 C15 C CH2 0 5.230 -0.144 0.404 +H4L N1 N2 N NH0 0 5.350 -0.985 -0.787 +H4L C5 C16 C CR5 0 5.651 -2.325 -0.869 +H4L C20 C17 C CH1 0 5.956 -3.265 0.267 +H4L O22 O3 O OH1 0 5.373 -4.542 0.008 +H4L C21 C18 C CH3 0 7.445 -3.377 0.506 +H4L N4 N3 N N20 0 5.656 -2.713 -2.154 +H4L C3 C19 C CR15 0 5.341 -1.594 -2.893 +H4L C2 C20 C CR15 0 5.152 -0.541 -2.073 +H4L H1 H1 H H 0 -5.111 0.794 2.421 +H4L H2 H2 H H 0 2.696 0.904 -0.427 +H4L H3 H3 H H 0 -9.765 2.828 -1.213 +H4L H4 H4 H H 0 -9.029 1.814 0.585 +H4L H5 H5 H H 0 -9.153 0.805 -0.633 +H4L H6 H6 H H 0 -7.074 0.413 0.141 +H4L H7 H7 H H 0 -6.838 1.304 -1.145 +H4L H8 H8 H H 0 -6.431 3.190 0.194 +H4L H9 H9 H H 0 -6.769 2.371 1.500 +H4L H10 H10 H H 0 -2.884 0.198 2.628 +H4L H11 H11 H H 0 -4.241 2.903 -0.896 +H4L H12 H12 H H 0 -2.025 2.315 -0.697 +H4L H13 H13 H H 0 5.492 0.785 0.163 +H4L H14 H14 H H 0 5.865 -0.461 1.100 +H4L H15 H15 H H 0 5.545 -2.916 1.091 +H4L H16 H16 H H 0 4.525 -4.445 -0.026 +H4L H17 H17 H H 0 7.814 -2.499 0.652 +H4L H18 H18 H H 0 7.864 -3.778 -0.265 +H4L H19 H19 H H 0 7.606 -3.927 1.281 +H4L H20 H20 H H 0 5.270 -1.575 -3.844 +H4L H21 H21 H H 0 4.927 0.341 -2.321 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +H4L C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +H4L C17 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +H4L C13 C(C[6a]C[6a]2)(CC[5a]) +H4L C12 C(C[5a]C[5a]O[5a])(CC[6a]) +H4L C11 C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H) +H4L C10 C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CC){1|C<4>} +H4L O26 O(CCHH)(H) +H4L C25 C(CCHH)(OH)(H)2 +H4L C24 C(CC[6a]HH)(CHHO)(H)2 +H4L C23 C(C[6a]C[6a]2)(CCHH)(H)2 +H4L C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +H4L C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +H4L C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +H4L C14 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +H4L O9 O[5a](C[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>} +H4L N8 N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<2>,1|H<1>} +H4L C7 C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CN[5a]HH){1|C<2>} +H4L C6 C(C[5a]C[5a]N[5a])(N[5a]C[5a]2)(H)2 +H4L N1 N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[5a]HH){1|H<1>} +H4L C5 C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHO){2|H<1>} +H4L C20 C(C[5a]N[5a]2)(CH3)(OH)(H) +H4L O22 O(CC[5a]CH)(H) +H4L C21 C(CC[5a]HO)(H)3 +H4L N4 N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<4>,1|H<1>} +H4L C3 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|C<4>} +H4L C2 C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>} +H4L H1 H(C[6a]C[6a]2) +H4L H2 H(C[5a]C[5a]2) +H4L H3 H(OC) +H4L H4 H(CCHO) +H4L H5 H(CCHO) +H4L H6 H(CCCH) +H4L H7 H(CCCH) +H4L H8 H(CC[6a]CH) +H4L H9 H(CC[6a]CH) +H4L H10 H(C[6a]C[6a]2) +H4L H11 H(C[6a]C[6a]2) +H4L H12 H(C[6a]C[6a]2) +H4L H13 H(CC[5a]N[5a]H) +H4L H14 H(CC[5a]N[5a]H) +H4L H15 H(CC[5a]CO) +H4L H16 H(OC) +H4L H17 H(CCHH) +H4L H18 H(CCHH) +H4L H19 H(CCHH) +H4L H20 H(C[5a]C[5a]N[5a]) +H4L H21 H(C[5a]C[5a]N[5a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -H4L C20 O22 SINGLE n 1.427 0.0130 1.427 0.0130 -H4L C5 N4 DOUBLE y 1.325 0.0100 1.325 0.0100 -H4L N4 C3 SINGLE y 1.379 0.0100 1.379 0.0100 -H4L C20 C21 SINGLE n 1.511 0.0105 1.511 0.0105 -H4L C5 C20 SINGLE n 1.498 0.0110 1.498 0.0110 -H4L N1 C5 SINGLE y 1.368 0.0100 1.368 0.0100 -H4L C3 C2 DOUBLE y 1.349 0.0100 1.349 0.0100 -H4L N1 C2 SINGLE y 1.366 0.0100 1.366 0.0100 -H4L C6 N1 SINGLE n 1.460 0.0100 1.460 0.0100 -H4L C7 C6 SINGLE n 1.500 0.0100 1.500 0.0100 -H4L N8 C7 DOUBLE y 1.303 0.0100 1.303 0.0100 -H4L C11 C7 SINGLE y 1.401 0.0119 1.401 0.0119 -H4L O9 N8 SINGLE y 1.420 0.0121 1.420 0.0121 -H4L C11 C10 DOUBLE y 1.378 0.0200 1.378 0.0200 -H4L C10 O9 SINGLE y 1.350 0.0100 1.350 0.0100 -H4L C12 C10 SINGLE n 1.425 0.0114 1.425 0.0114 -H4L C13 C12 TRIPLE n 1.196 0.0144 1.196 0.0144 -H4L C13 C14 SINGLE n 1.440 0.0103 1.440 0.0103 -H4L C19 C14 DOUBLE y 1.393 0.0105 1.393 0.0105 -H4L C18 C19 SINGLE y 1.369 0.0100 1.369 0.0100 -H4L C15 C14 SINGLE y 1.393 0.0105 1.393 0.0105 -H4L C17 C18 DOUBLE y 1.385 0.0110 1.385 0.0110 -H4L C16 C15 DOUBLE y 1.383 0.0100 1.383 0.0100 -H4L C16 C17 SINGLE y 1.385 0.0110 1.385 0.0110 -H4L C17 C23 SINGLE n 1.510 0.0100 1.510 0.0100 -H4L C24 C23 SINGLE n 1.530 0.0100 1.530 0.0100 -H4L C25 C24 SINGLE n 1.509 0.0140 1.509 0.0140 -H4L O26 C25 SINGLE n 1.417 0.0200 1.417 0.0200 -H4L C16 H1 SINGLE n 1.082 0.0130 0.943 0.0173 -H4L C11 H2 SINGLE n 1.082 0.0130 0.944 0.0130 -H4L O26 H3 SINGLE n 0.970 0.0120 0.846 0.0200 -H4L C25 H4 SINGLE n 1.089 0.0100 0.981 0.0174 -H4L C25 H5 SINGLE n 1.089 0.0100 0.981 0.0174 -H4L C24 H6 SINGLE n 1.089 0.0100 0.979 0.0102 -H4L C24 H7 SINGLE n 1.089 0.0100 0.979 0.0102 -H4L C23 H8 SINGLE n 1.089 0.0100 0.981 0.0150 -H4L C23 H9 SINGLE n 1.089 0.0100 0.981 0.0150 -H4L C15 H10 SINGLE n 1.082 0.0130 0.941 0.0168 -H4L C18 H11 SINGLE n 1.082 0.0130 0.943 0.0173 -H4L C19 H12 SINGLE n 1.082 0.0130 0.941 0.0168 -H4L C6 H13 SINGLE n 1.089 0.0100 0.979 0.0148 -H4L C6 H14 SINGLE n 1.089 0.0100 0.979 0.0148 -H4L C20 H15 SINGLE n 1.089 0.0100 0.985 0.0100 -H4L O22 H16 SINGLE n 0.970 0.0120 0.848 0.0200 -H4L C21 H17 SINGLE n 1.089 0.0100 0.962 0.0100 -H4L C21 H18 SINGLE n 1.089 0.0100 0.962 0.0100 -H4L C21 H19 SINGLE n 1.089 0.0100 0.962 0.0100 -H4L C3 H20 SINGLE n 1.082 0.0130 0.941 0.0103 -H4L C2 H21 SINGLE n 1.082 0.0130 0.939 0.0102 +H4L C20 O22 SINGLE n 1.426 0.0125 1.426 0.0125 +H4L C5 N4 DOUBLE y 1.342 0.0200 1.342 0.0200 +H4L N4 C3 SINGLE y 1.380 0.0100 1.380 0.0100 +H4L C20 C21 SINGLE n 1.512 0.0112 1.512 0.0112 +H4L C5 C20 SINGLE n 1.496 0.0156 1.496 0.0156 +H4L N1 C5 SINGLE y 1.370 0.0100 1.370 0.0100 +H4L C3 C2 DOUBLE y 1.349 0.0100 1.349 0.0100 +H4L N1 C2 SINGLE y 1.373 0.0100 1.373 0.0100 +H4L C6 N1 SINGLE n 1.460 0.0100 1.460 0.0100 +H4L C7 C6 SINGLE n 1.491 0.0100 1.491 0.0100 +H4L N8 C7 DOUBLE y 1.302 0.0100 1.302 0.0100 +H4L C11 C7 SINGLE y 1.366 0.0174 1.366 0.0174 +H4L O9 N8 SINGLE y 1.420 0.0112 1.420 0.0112 +H4L C11 C10 DOUBLE y 1.350 0.0158 1.350 0.0158 +H4L C10 O9 SINGLE y 1.346 0.0100 1.346 0.0100 +H4L C12 C10 SINGLE n 1.418 0.0100 1.418 0.0100 +H4L C13 C12 TRIPLE n 1.198 0.0106 1.198 0.0106 +H4L C13 C14 SINGLE n 1.435 0.0100 1.435 0.0100 +H4L C19 C14 DOUBLE y 1.393 0.0121 1.393 0.0121 +H4L C18 C19 SINGLE y 1.372 0.0100 1.372 0.0100 +H4L C15 C14 SINGLE y 1.393 0.0121 1.393 0.0121 +H4L C17 C18 DOUBLE y 1.390 0.0116 1.390 0.0116 +H4L C16 C15 DOUBLE y 1.382 0.0100 1.382 0.0100 +H4L C16 C17 SINGLE y 1.390 0.0116 1.390 0.0116 +H4L C17 C23 SINGLE n 1.510 0.0105 1.510 0.0105 +H4L C24 C23 SINGLE n 1.533 0.0100 1.533 0.0100 +H4L C25 C24 SINGLE n 1.506 0.0158 1.506 0.0158 +H4L O26 C25 SINGLE n 1.418 0.0127 1.418 0.0127 +H4L C16 H1 SINGLE n 1.085 0.0150 0.944 0.0143 +H4L C11 H2 SINGLE n 1.085 0.0150 0.944 0.0121 +H4L O26 H3 SINGLE n 0.972 0.0180 0.846 0.0200 +H4L C25 H4 SINGLE n 1.092 0.0100 0.980 0.0132 +H4L C25 H5 SINGLE n 1.092 0.0100 0.980 0.0132 +H4L C24 H6 SINGLE n 1.092 0.0100 0.982 0.0161 +H4L C24 H7 SINGLE n 1.092 0.0100 0.982 0.0161 +H4L C23 H8 SINGLE n 1.092 0.0100 0.979 0.0139 +H4L C23 H9 SINGLE n 1.092 0.0100 0.979 0.0139 +H4L C15 H10 SINGLE n 1.085 0.0150 0.943 0.0163 +H4L C18 H11 SINGLE n 1.085 0.0150 0.944 0.0143 +H4L C19 H12 SINGLE n 1.085 0.0150 0.943 0.0163 +H4L C6 H13 SINGLE n 1.092 0.0100 0.994 0.0100 +H4L C6 H14 SINGLE n 1.092 0.0100 0.994 0.0100 +H4L C20 H15 SINGLE n 1.092 0.0100 0.985 0.0100 +H4L O22 H16 SINGLE n 0.972 0.0180 0.853 0.0200 +H4L C21 H17 SINGLE n 1.092 0.0100 0.964 0.0100 +H4L C21 H18 SINGLE n 1.092 0.0100 0.964 0.0100 +H4L C21 H19 SINGLE n 1.092 0.0100 0.964 0.0100 +H4L C3 H20 SINGLE n 1.085 0.0150 0.953 0.0200 +H4L C2 H21 SINGLE n 1.085 0.0150 0.944 0.0160 loop_ _chem_comp_angle.comp_id @@ -134,88 +187,88 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -H4L C15 C16 C17 121.084 1.50 -H4L C15 C16 H1 119.533 1.50 -H4L C17 C16 H1 119.383 1.50 -H4L C18 C17 C16 117.900 1.50 -H4L C18 C17 C23 121.050 1.50 -H4L C16 C17 C23 121.050 1.50 -H4L C12 C13 C14 176.888 1.50 -H4L C10 C12 C13 177.268 1.79 -H4L C7 C11 C10 107.564 2.27 -H4L C7 C11 H2 125.582 1.50 -H4L C10 C11 H2 126.854 2.63 -H4L C11 C10 O9 108.321 1.50 -H4L C11 C10 C12 132.394 1.50 -H4L O9 C10 C12 119.284 1.50 -H4L C25 O26 H3 108.576 2.78 -H4L C24 C25 O26 111.314 3.00 -H4L C24 C25 H4 109.805 1.50 -H4L C24 C25 H5 109.805 1.50 -H4L O26 C25 H4 109.258 1.50 -H4L O26 C25 H5 109.258 1.50 -H4L H4 C25 H5 108.120 1.50 -H4L C23 C24 C25 113.466 1.50 -H4L C23 C24 H6 108.878 1.50 -H4L C23 C24 H7 108.878 1.50 -H4L C25 C24 H6 108.936 1.50 -H4L C25 C24 H7 108.936 1.50 -H4L H6 C24 H7 107.711 1.50 -H4L C17 C23 C24 114.108 2.12 -H4L C17 C23 H8 108.803 1.50 -H4L C17 C23 H9 108.803 1.50 -H4L C24 C23 H8 108.798 1.50 -H4L C24 C23 H9 108.798 1.50 -H4L H8 C23 H9 107.745 1.50 -H4L C14 C15 C16 120.718 1.50 -H4L C14 C15 H10 119.693 1.50 -H4L C16 C15 H10 119.590 1.50 -H4L C19 C18 C17 121.084 1.50 -H4L C19 C18 H11 119.533 1.50 -H4L C17 C18 H11 119.383 1.50 -H4L C14 C19 C18 120.718 1.50 -H4L C14 C19 H12 119.693 1.50 -H4L C18 C19 H12 119.590 1.50 -H4L C13 C14 C19 120.752 1.50 -H4L C13 C14 C15 120.752 1.50 -H4L C19 C14 C15 118.497 1.50 -H4L N8 O9 C10 107.502 1.50 -H4L C7 N8 O9 106.132 1.50 -H4L C6 C7 N8 120.342 2.54 -H4L C6 C7 C11 129.177 2.45 -H4L N8 C7 C11 110.481 1.50 -H4L N1 C6 C7 112.034 1.50 -H4L N1 C6 H13 108.898 1.50 -H4L N1 C6 H14 108.898 1.50 -H4L C7 C6 H13 109.314 1.50 -H4L C7 C6 H14 109.314 1.50 -H4L H13 C6 H14 108.139 1.59 -H4L C5 N1 C2 107.135 1.50 -H4L C5 N1 C6 127.653 1.50 -H4L C2 N1 C6 125.212 1.68 -H4L N4 C5 C20 126.279 1.77 -H4L N4 C5 N1 110.303 1.50 -H4L C20 C5 N1 123.417 1.50 -H4L O22 C20 C21 111.643 1.50 -H4L O22 C20 C5 108.855 2.51 -H4L O22 C20 H15 108.010 1.50 -H4L C21 C20 C5 112.103 1.50 -H4L C21 C20 H15 108.023 1.50 -H4L C5 C20 H15 107.684 1.69 -H4L C20 O22 H16 106.740 3.00 -H4L C20 C21 H17 109.469 1.50 -H4L C20 C21 H18 109.469 1.50 -H4L C20 C21 H19 109.469 1.50 -H4L H17 C21 H18 109.486 1.50 -H4L H17 C21 H19 109.486 1.50 -H4L H18 C21 H19 109.486 1.50 -H4L C5 N4 C3 106.024 1.50 -H4L N4 C3 C2 110.022 1.50 -H4L N4 C3 H20 124.630 1.50 -H4L C2 C3 H20 125.348 1.50 -H4L C3 C2 N1 106.516 1.50 -H4L C3 C2 H21 127.547 1.85 -H4L N1 C2 H21 125.937 1.86 +H4L C15 C16 C17 121.095 1.50 +H4L C15 C16 H1 119.528 1.50 +H4L C17 C16 H1 119.377 1.50 +H4L C18 C17 C16 117.950 1.50 +H4L C18 C17 C23 121.025 1.50 +H4L C16 C17 C23 121.025 1.50 +H4L C12 C13 C14 180.000 3.00 +H4L C10 C12 C13 180.000 3.00 +H4L C7 C11 C10 106.902 1.50 +H4L C7 C11 H2 126.816 1.50 +H4L C10 C11 H2 126.282 1.50 +H4L C11 C10 O9 108.615 2.52 +H4L C11 C10 C12 133.230 1.63 +H4L O9 C10 C12 118.155 1.50 +H4L C25 O26 H3 108.921 3.00 +H4L C24 C25 O26 109.555 2.80 +H4L C24 C25 H4 109.723 1.50 +H4L C24 C25 H5 109.723 1.50 +H4L O26 C25 H4 109.258 1.50 +H4L O26 C25 H5 109.258 1.50 +H4L H4 C25 H5 108.018 1.50 +H4L C23 C24 C25 113.172 3.00 +H4L C23 C24 H6 108.921 1.50 +H4L C23 C24 H7 108.921 1.50 +H4L C25 C24 H6 108.899 1.50 +H4L C25 C24 H7 108.899 1.50 +H4L H6 C24 H7 107.753 1.50 +H4L C17 C23 C24 113.171 2.19 +H4L C17 C23 H8 108.886 1.50 +H4L C17 C23 H9 108.886 1.50 +H4L C24 C23 H8 108.853 1.50 +H4L C24 C23 H9 108.853 1.50 +H4L H8 C23 H9 107.667 2.49 +H4L C14 C15 C16 120.649 1.50 +H4L C14 C15 H10 119.720 1.50 +H4L C16 C15 H10 119.631 1.50 +H4L C19 C18 C17 121.095 1.50 +H4L C19 C18 H11 119.528 1.50 +H4L C17 C18 H11 119.377 1.50 +H4L C14 C19 C18 120.649 1.50 +H4L C14 C19 H12 119.720 1.50 +H4L C18 C19 H12 119.631 1.50 +H4L C13 C14 C19 120.719 1.50 +H4L C13 C14 C15 120.719 1.50 +H4L C19 C14 C15 118.563 1.50 +H4L N8 O9 C10 107.297 1.50 +H4L C7 N8 O9 106.408 1.50 +H4L C6 C7 N8 120.773 3.00 +H4L C6 C7 C11 128.449 3.00 +H4L N8 C7 C11 110.778 1.50 +H4L N1 C6 C7 112.300 1.50 +H4L N1 C6 H13 108.608 1.50 +H4L N1 C6 H14 108.608 1.50 +H4L C7 C6 H13 109.375 1.50 +H4L C7 C6 H14 109.375 1.50 +H4L H13 C6 H14 107.606 1.50 +H4L C5 N1 C2 107.141 1.50 +H4L C5 N1 C6 126.852 1.90 +H4L C2 N1 C6 126.007 1.50 +H4L N4 C5 C20 126.334 3.00 +H4L N4 C5 N1 110.194 1.50 +H4L C20 C5 N1 123.472 2.21 +H4L O22 C20 C21 111.778 1.50 +H4L O22 C20 C5 108.790 3.00 +H4L O22 C20 H15 107.955 1.50 +H4L C21 C20 C5 111.879 1.50 +H4L C21 C20 H15 107.973 1.50 +H4L C5 C20 H15 107.755 2.35 +H4L C20 O22 H16 107.098 3.00 +H4L C20 C21 H17 109.471 1.50 +H4L C20 C21 H18 109.471 1.50 +H4L C20 C21 H19 109.471 1.50 +H4L H17 C21 H18 109.472 1.50 +H4L H17 C21 H19 109.472 1.50 +H4L H18 C21 H19 109.472 1.50 +H4L C5 N4 C3 106.214 1.50 +H4L N4 C3 C2 109.916 1.50 +H4L N4 C3 H20 124.652 1.70 +H4L C2 C3 H20 125.432 2.93 +H4L C3 C2 N1 106.535 1.50 +H4L C3 C2 H21 127.482 3.00 +H4L N1 C2 H21 125.983 3.00 loop_ _chem_comp_tor.comp_id @@ -227,34 +280,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -H4L const_51 C15 C16 C17 C23 180.000 10.0 2 -H4L const_10 C14 C15 C16 C17 0.000 10.0 2 -H4L const_16 C13 C14 C15 C16 180.000 10.0 2 -H4L const_22 C17 C18 C19 C14 0.000 10.0 2 -H4L const_20 C13 C14 C19 C18 180.000 10.0 2 -H4L const_sp2_sp2_7 C7 N8 O9 C10 0.000 5.0 2 -H4L const_sp2_sp2_6 C6 C7 N8 O9 180.000 5.0 2 -H4L sp2_sp3_14 N8 C7 C6 N1 -90.000 10.0 6 -H4L sp2_sp3_8 C5 N1 C6 C7 -90.000 10.0 6 -H4L const_33 C20 C5 N1 C6 0.000 10.0 2 -H4L const_43 C3 C2 N1 C6 180.000 10.0 2 -H4L sp2_sp3_1 N4 C5 C20 O22 150.000 10.0 6 -H4L const_35 C20 C5 N4 C3 180.000 10.0 2 -H4L const_28 C23 C17 C18 C19 180.000 10.0 2 -H4L sp2_sp3_20 C18 C17 C23 C24 -90.000 10.0 6 +H4L const_0 C15 C16 C17 C23 180.000 0.0 1 +H4L const_1 C14 C15 C16 C17 0.000 0.0 1 +H4L const_2 C13 C14 C15 C16 180.000 0.0 1 +H4L const_3 C17 C18 C19 C14 0.000 0.0 1 +H4L const_4 C13 C14 C19 C18 180.000 0.0 1 +H4L const_5 C7 N8 O9 C10 0.000 0.0 1 +H4L const_6 C6 C7 N8 O9 180.000 0.0 1 +H4L sp2_sp3_1 N8 C7 C6 N1 -90.000 20.0 6 +H4L sp2_sp3_2 C5 N1 C6 C7 -90.000 20.0 6 +H4L const_7 C20 C5 N1 C6 0.000 0.0 1 +H4L const_8 C3 C2 N1 C6 180.000 0.0 1 +H4L sp2_sp3_3 N4 C5 C20 O22 150.000 20.0 6 +H4L const_9 C20 C5 N4 C3 180.000 0.0 1 +H4L const_10 C23 C17 C18 C19 180.000 0.0 1 +H4L sp2_sp3_4 C18 C17 C23 C24 -90.000 20.0 6 H4L sp3_sp3_1 C21 C20 O22 H16 180.000 10.0 3 -H4L sp3_sp3_4 O22 C20 C21 H17 180.000 10.0 3 -H4L const_36 C2 C3 N4 C5 0.000 10.0 2 -H4L const_38 N1 C2 C3 N4 0.000 10.0 2 -H4L other_tor_4 C12 C13 C14 C19 90.000 10.0 1 -H4L other_tor_3 C10 C12 C13 C14 180.000 10.0 1 -H4L other_tor_1 C13 C12 C10 C11 90.000 10.0 1 -H4L const_sp2_sp2_2 C10 C11 C7 C6 180.000 5.0 2 -H4L const_48 C12 C10 C11 C7 180.000 10.0 2 -H4L const_sp2_sp2_9 C12 C10 O9 N8 180.000 5.0 2 -H4L sp3_sp3_31 C24 C25 O26 H3 180.000 10.0 3 -H4L sp3_sp3_22 C23 C24 C25 O26 180.000 10.0 3 -H4L sp3_sp3_13 C17 C23 C24 C25 180.000 10.0 3 +H4L sp3_sp3_2 O22 C20 C21 H17 180.000 10.0 3 +H4L const_11 C2 C3 N4 C5 0.000 0.0 1 +H4L const_12 N1 C2 C3 N4 0.000 0.0 1 +H4L const_13 C10 C11 C7 C6 180.000 0.0 1 +H4L const_14 C12 C10 C11 C7 180.000 0.0 1 +H4L const_15 C12 C10 O9 N8 180.000 0.0 1 +H4L sp3_sp3_3 C24 C25 O26 H3 180.000 10.0 3 +H4L sp3_sp3_4 C23 C24 C25 O26 180.000 10.0 3 +H4L sp3_sp3_5 C17 C23 C24 C25 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -279,27 +329,49 @@ H4L plan-1 C17 0.020 H4L plan-1 C18 0.020 H4L plan-1 C19 0.020 H4L plan-1 C23 0.020 -H4L plan-1 H1 0.020 +H4L plan-1 H1 0.020 H4L plan-1 H10 0.020 H4L plan-1 H11 0.020 H4L plan-1 H12 0.020 H4L plan-2 C10 0.020 H4L plan-2 C11 0.020 H4L plan-2 C12 0.020 -H4L plan-2 C6 0.020 -H4L plan-2 C7 0.020 -H4L plan-2 H2 0.020 -H4L plan-2 N8 0.020 -H4L plan-2 O9 0.020 -H4L plan-3 C2 0.020 +H4L plan-2 C6 0.020 +H4L plan-2 C7 0.020 +H4L plan-2 H2 0.020 +H4L plan-2 N8 0.020 +H4L plan-2 O9 0.020 +H4L plan-3 C2 0.020 H4L plan-3 C20 0.020 -H4L plan-3 C3 0.020 -H4L plan-3 C5 0.020 -H4L plan-3 C6 0.020 +H4L plan-3 C3 0.020 +H4L plan-3 C5 0.020 +H4L plan-3 C6 0.020 H4L plan-3 H20 0.020 H4L plan-3 H21 0.020 -H4L plan-3 N1 0.020 -H4L plan-3 N4 0.020 +H4L plan-3 N1 0.020 +H4L plan-3 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +H4L ring-1 C16 YES +H4L ring-1 C17 YES +H4L ring-1 C15 YES +H4L ring-1 C18 YES +H4L ring-1 C19 YES +H4L ring-1 C14 YES +H4L ring-2 C11 YES +H4L ring-2 C10 YES +H4L ring-2 O9 YES +H4L ring-2 N8 YES +H4L ring-2 C7 YES +H4L ring-3 N1 YES +H4L ring-3 C5 YES +H4L ring-3 N4 YES +H4L ring-3 C3 YES +H4L ring-3 C2 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -307,19 +379,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -H4L InChI InChI 1.03 InChI=1S/C20H21N3O3/c1-15(25)20-21-10-11-23(20)14-18-13-19(26-22-18)9-8-17-6-4-16(5-7-17)3-2-12-24/h4-7,10-11,13,15,24-25H,2-3,12,14H2,1H3/t15-/m0/s1 -H4L InChIKey InChI 1.03 ADTNNAQOIVHYIK-HNNXBMFYSA-N -H4L SMILES_CANONICAL CACTVS 3.385 C[C@H](O)c1nccn1Cc2cc(on2)C#Cc3ccc(CCCO)cc3 -H4L SMILES CACTVS 3.385 C[CH](O)c1nccn1Cc2cc(on2)C#Cc3ccc(CCCO)cc3 -H4L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@@H](c1nccn1Cc2cc(on2)C#Cc3ccc(cc3)CCCO)O -H4L SMILES "OpenEye OEToolkits" 2.0.7 CC(c1nccn1Cc2cc(on2)C#Cc3ccc(cc3)CCCO)O +H4L InChI InChI 1.03 "InChI=1S/C20H21N3O3/c1-15(25)20-21-10-11-23(20)14-18-13-19(26-22-18)9-8-17-6-4-16(5-7-17)3-2-12-24/h4-7,10-11,13,15,24-25H,2-3,12,14H2,1H3/t15-/m0/s1" +H4L InChIKey InChI 1.03 ADTNNAQOIVHYIK-HNNXBMFYSA-N +H4L SMILES_CANONICAL CACTVS 3.385 "C[C@H](O)c1nccn1Cc2cc(on2)C#Cc3ccc(CCCO)cc3" +H4L SMILES CACTVS 3.385 "C[CH](O)c1nccn1Cc2cc(on2)C#Cc3ccc(CCCO)cc3" +H4L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1nccn1Cc2cc(on2)C#Cc3ccc(cc3)CCCO)O" +H4L SMILES "OpenEye OEToolkits" 2.0.7 "CC(c1nccn1Cc2cc(on2)C#Cc3ccc(cc3)CCCO)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -H4L acedrg 243 "dictionary generator" -H4L acedrg_database 11 "data source" -H4L rdkit 2017.03.2 "Chemoinformatics tool" -H4L refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H4L acedrg 326 "dictionary generator" +H4L acedrg_database 12 "data source" +H4L rdkit 2023.03.3 "Chemoinformatics tool" +H4L servalcat 0.4.120 'optimization tool' diff --git a/h/H4O.cif b/h/H4O.cif index 9240e5f71..0be068860 100644 --- a/h/H4O.cif +++ b/h/H4O.cif @@ -7,125 +7,178 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -H4O H4O 5-[4-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-yn-1-ol NON-POLYMER 47 26 . +H4O H4O "5-[4-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-yn-1-ol" NON-POLYMER 47 26 . data_comp_H4O loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -H4O C15 C CR6 0 15.685 -1.441 30.168 -H4O N2 N NRD5 0 12.643 0.597 21.848 -H4O C14 C CR16 0 15.843 -0.375 29.277 -H4O C16 C CR16 0 14.478 -2.148 30.159 -H4O C17 C CR16 0 13.460 -1.798 29.286 -H4O C1 C CR5 0 11.801 0.181 22.782 -H4O C7 C CR5 0 11.186 0.443 25.928 -H4O C6 C CH2 0 10.586 1.198 24.779 -H4O C4 C CR15 0 12.148 2.321 23.177 -H4O C3 C CR15 0 12.857 1.935 22.097 -H4O C13 C CR16 0 14.824 -0.026 28.405 -H4O C12 C CR6 0 13.614 -0.729 28.394 -H4O C11 C CR15 0 12.490 0.519 26.434 -H4O C10 C CR5 0 12.551 -0.344 27.462 -H4O O26 O OH1 0 10.892 -1.698 21.628 -H4O C24 C CH1 0 11.276 -1.220 22.920 -H4O C25 C CH3 0 12.262 -2.150 23.594 -H4O N5 N NR5 0 11.474 1.217 23.619 -H4O O9 O O2 0 11.340 -0.934 27.598 -H4O N8 N NRD5 0 10.481 -0.418 26.606 -H4O C18 C CSP 0 16.745 -1.804 31.073 -H4O C19 C CSP 0 17.664 -2.080 31.776 -H4O C20 C CH2 0 18.745 -2.424 32.707 -H4O C21 C CH2 0 18.377 -3.605 33.600 -H4O C22 C CH2 0 19.487 -4.020 34.530 -H4O O23 O OH1 0 19.802 -2.994 35.456 -H4O H1 H H 0 16.648 0.113 29.268 -H4O H2 H H 0 14.353 -2.869 30.751 -H4O H3 H H 0 12.656 -2.286 29.296 -H4O H4 H H 0 10.405 2.119 25.056 -H4O H5 H H 0 9.736 0.785 24.524 -H4O H6 H H 0 12.112 3.177 23.561 -H4O H7 H H 0 13.416 2.493 21.585 -H4O H8 H H 0 14.948 0.694 27.813 -H4O H9 H H 0 13.184 1.069 26.112 -H4O H10 H H 0 11.589 -1.760 21.146 -H4O H11 H H 0 10.465 -1.190 23.476 -H4O H12 H H 0 13.087 -1.685 23.766 -H4O H13 H H 0 12.436 -2.906 23.025 -H4O H14 H H 0 11.891 -2.458 24.426 -H4O H15 H H 0 18.943 -1.640 33.266 -H4O H16 H H 0 19.551 -2.644 32.190 -H4O H17 H H 0 18.138 -4.369 33.035 -H4O H18 H H 0 17.590 -3.368 34.134 -H4O H19 H H 0 20.285 -4.238 34.005 -H4O H20 H H 0 19.214 -4.825 35.020 -H4O H21 H H 0 19.144 -2.890 35.978 +H4O C15 C1 C CR6 0 15.714 -1.369 30.175 +H4O N2 N1 N N20 0 12.606 0.509 21.818 +H4O C14 C2 C CR16 0 15.855 -0.364 29.224 +H4O C16 C3 C CR16 0 14.510 -2.067 30.233 +H4O C17 C4 C CR16 0 13.482 -1.768 29.370 +H4O C1 C5 C CR5 0 11.700 0.084 22.712 +H4O C7 C6 C CR5 0 11.156 0.296 25.949 +H4O C6 C7 C CH2 0 10.564 1.034 24.796 +H4O C4 C8 C CR15 0 12.259 2.137 23.305 +H4O C3 C9 C CR15 0 12.945 1.790 22.197 +H4O C13 C10 C CR16 0 14.829 -0.066 28.360 +H4O C12 C11 C CR6 0 13.616 -0.755 28.417 +H4O C11 C12 C CR15 0 12.427 0.439 26.448 +H4O C10 C13 C CR5 0 12.534 -0.423 27.477 +H4O O26 O1 O OH1 0 10.851 -1.659 21.296 +H4O C24 C14 C CH1 0 11.072 -1.284 22.656 +H4O C25 C15 C CH3 0 11.914 -2.311 23.379 +H4O N5 N2 N NH0 0 11.462 1.069 23.642 +H4O O9 O2 O O 0 11.353 -1.077 27.612 +H4O N8 N3 N N20 0 10.480 -0.597 26.612 +H4O C18 C16 C CSP 0 16.797 -1.682 31.079 +H4O C19 C17 C CSP 0 17.707 -1.930 31.810 +H4O C20 C18 C CH2 0 18.833 -2.230 32.696 +H4O C21 C19 C CH2 0 18.539 -3.404 33.633 +H4O C22 C20 C CH2 0 19.664 -3.824 34.550 +H4O O23 O3 O OH1 0 19.883 -2.882 35.588 +H4O H1 H1 H H 0 16.664 0.119 29.170 +H4O H2 H2 H H 0 14.397 -2.752 30.872 +H4O H3 H3 H H 0 12.687 -2.246 29.427 +H4O H4 H4 H H 0 9.705 0.610 24.531 +H4O H5 H5 H H 0 10.363 1.968 25.072 +H4O H6 H6 H H 0 12.304 2.958 23.770 +H4O H7 H7 H H 0 13.571 2.343 21.739 +H4O H8 H8 H H 0 14.944 0.611 27.733 +H4O H9 H9 H H 0 13.092 1.021 26.126 +H4O H10 H10 H H 0 10.297 -1.105 20.955 +H4O H11 H11 H H 0 10.193 -1.251 23.098 +H4O H12 H12 H H 0 12.066 -2.022 24.286 +H4O H13 H13 H H 0 12.759 -2.409 22.927 +H4O H14 H14 H H 0 11.453 -3.158 23.385 +H4O H15 H15 H H 0 19.043 -1.438 33.232 +H4O H16 H16 H H 0 19.620 -2.444 32.152 +H4O H17 H17 H H 0 18.285 -4.179 33.086 +H4O H18 H18 H H 0 17.765 -3.167 34.189 +H4O H19 H19 H H 0 20.488 -3.928 34.029 +H4O H20 H20 H H 0 19.446 -4.693 34.946 +H4O H21 H21 H H 0 20.517 -3.155 36.077 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +H4O C15 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +H4O N2 N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<4>,1|H<1>} +H4O C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +H4O C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +H4O C17 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|O<2>,2|C<3>} +H4O C1 C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHO){2|H<1>} +H4O C7 C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CN[5a]HH){1|C<3>} +H4O C6 C(C[5a]C[5a]N[5a])(N[5a]C[5a]2)(H)2 +H4O C4 C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>} +H4O C3 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|C<4>} +H4O C13 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|O<2>,2|C<3>} +H4O C12 C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,3|H<1>} +H4O C11 C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H){2|C<3>} +H4O C10 C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>} +H4O O26 O(CC[5a]CH)(H) +H4O C24 C(C[5a]N[5a]2)(CH3)(OH)(H) +H4O C25 C(CC[5a]HO)(H)3 +H4O N5 N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[5a]HH){1|H<1>} +H4O O9 O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>} +H4O N8 N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<3>,1|H<1>} +H4O C18 C(C[6a]C[6a]2)(CC) +H4O C19 C(CC[6a])(CCHH) +H4O C20 C(CCHH)(CC)(H)2 +H4O C21 C(CCHH)(CHHO)(H)2 +H4O C22 C(CCHH)(OH)(H)2 +H4O O23 O(CCHH)(H) +H4O H1 H(C[6a]C[6a]2) +H4O H2 H(C[6a]C[6a]2) +H4O H3 H(C[6a]C[6a]2) +H4O H4 H(CC[5a]N[5a]H) +H4O H5 H(CC[5a]N[5a]H) +H4O H6 H(C[5a]C[5a]N[5a]) +H4O H7 H(C[5a]C[5a]N[5a]) +H4O H8 H(C[6a]C[6a]2) +H4O H9 H(C[5a]C[5a]2) +H4O H10 H(OC) +H4O H11 H(CC[5a]CO) +H4O H12 H(CCHH) +H4O H13 H(CCHH) +H4O H14 H(CCHH) +H4O H15 H(CCCH) +H4O H16 H(CCCH) +H4O H17 H(CCCH) +H4O H18 H(CCCH) +H4O H19 H(CCHO) +H4O H20 H(CCHO) +H4O H21 H(OC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -H4O O26 C24 SINGLE n 1.427 0.0130 1.427 0.0130 -H4O C24 C25 SINGLE n 1.511 0.0105 1.511 0.0105 -H4O C1 C24 SINGLE n 1.498 0.0110 1.498 0.0110 -H4O N2 C1 DOUBLE y 1.325 0.0100 1.325 0.0100 -H4O N2 C3 SINGLE y 1.379 0.0100 1.379 0.0100 -H4O C1 N5 SINGLE y 1.368 0.0100 1.368 0.0100 -H4O C4 C3 DOUBLE y 1.349 0.0100 1.349 0.0100 -H4O C4 N5 SINGLE y 1.366 0.0100 1.366 0.0100 -H4O C6 N5 SINGLE n 1.460 0.0100 1.460 0.0100 -H4O C7 C6 SINGLE n 1.500 0.0100 1.500 0.0100 -H4O C7 N8 DOUBLE y 1.303 0.0100 1.303 0.0100 -H4O C7 C11 SINGLE y 1.401 0.0113 1.401 0.0113 -H4O O9 N8 SINGLE y 1.410 0.0100 1.410 0.0100 -H4O C11 C10 DOUBLE y 1.344 0.0100 1.344 0.0100 -H4O C10 O9 SINGLE y 1.353 0.0100 1.353 0.0100 -H4O C12 C10 SINGLE n 1.462 0.0100 1.462 0.0100 -H4O C13 C12 DOUBLE y 1.395 0.0100 1.395 0.0100 -H4O C17 C12 SINGLE y 1.395 0.0100 1.395 0.0100 -H4O C14 C13 SINGLE y 1.382 0.0100 1.382 0.0100 -H4O C16 C17 DOUBLE y 1.382 0.0100 1.382 0.0100 -H4O C15 C14 DOUBLE y 1.396 0.0100 1.396 0.0100 -H4O C15 C16 SINGLE y 1.396 0.0100 1.396 0.0100 -H4O C15 C18 SINGLE n 1.440 0.0134 1.440 0.0134 -H4O C18 C19 TRIPLE n 1.190 0.0100 1.190 0.0100 -H4O C19 C20 SINGLE n 1.468 0.0104 1.468 0.0104 -H4O C20 C21 SINGLE n 1.526 0.0100 1.526 0.0100 -H4O C21 C22 SINGLE n 1.506 0.0200 1.506 0.0200 -H4O C22 O23 SINGLE n 1.417 0.0200 1.417 0.0200 -H4O C14 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -H4O C16 H2 SINGLE n 1.082 0.0130 0.941 0.0168 -H4O C17 H3 SINGLE n 1.082 0.0130 0.941 0.0147 -H4O C6 H4 SINGLE n 1.089 0.0100 0.979 0.0148 -H4O C6 H5 SINGLE n 1.089 0.0100 0.979 0.0148 -H4O C4 H6 SINGLE n 1.082 0.0130 0.939 0.0102 -H4O C3 H7 SINGLE n 1.082 0.0130 0.941 0.0103 -H4O C13 H8 SINGLE n 1.082 0.0130 0.941 0.0147 -H4O C11 H9 SINGLE n 1.082 0.0130 0.942 0.0154 -H4O O26 H10 SINGLE n 0.970 0.0120 0.848 0.0200 -H4O C24 H11 SINGLE n 1.089 0.0100 0.985 0.0100 -H4O C25 H12 SINGLE n 1.089 0.0100 0.962 0.0100 -H4O C25 H13 SINGLE n 1.089 0.0100 0.962 0.0100 -H4O C25 H14 SINGLE n 1.089 0.0100 0.962 0.0100 -H4O C20 H15 SINGLE n 1.089 0.0100 0.983 0.0183 -H4O C20 H16 SINGLE n 1.089 0.0100 0.983 0.0183 -H4O C21 H17 SINGLE n 1.089 0.0100 0.980 0.0146 -H4O C21 H18 SINGLE n 1.089 0.0100 0.980 0.0146 -H4O C22 H19 SINGLE n 1.089 0.0100 0.981 0.0174 -H4O C22 H20 SINGLE n 1.089 0.0100 0.981 0.0174 -H4O O23 H21 SINGLE n 0.970 0.0120 0.846 0.0200 +H4O O26 C24 SINGLE n 1.426 0.0125 1.426 0.0125 +H4O C24 C25 SINGLE n 1.512 0.0112 1.512 0.0112 +H4O C1 C24 SINGLE n 1.496 0.0156 1.496 0.0156 +H4O N2 C1 DOUBLE y 1.342 0.0200 1.342 0.0200 +H4O N2 C3 SINGLE y 1.380 0.0100 1.380 0.0100 +H4O C1 N5 SINGLE y 1.370 0.0100 1.370 0.0100 +H4O C4 C3 DOUBLE y 1.349 0.0100 1.349 0.0100 +H4O C4 N5 SINGLE y 1.373 0.0100 1.373 0.0100 +H4O C6 N5 SINGLE n 1.460 0.0100 1.460 0.0100 +H4O C7 C6 SINGLE n 1.491 0.0100 1.491 0.0100 +H4O C7 N8 DOUBLE y 1.302 0.0100 1.302 0.0100 +H4O C7 C11 SINGLE y 1.365 0.0200 1.365 0.0200 +H4O O9 N8 SINGLE y 1.413 0.0100 1.413 0.0100 +H4O C11 C10 DOUBLE y 1.345 0.0100 1.345 0.0100 +H4O C10 O9 SINGLE y 1.357 0.0100 1.357 0.0100 +H4O C12 C10 SINGLE n 1.465 0.0100 1.465 0.0100 +H4O C13 C12 DOUBLE y 1.394 0.0100 1.394 0.0100 +H4O C17 C12 SINGLE y 1.394 0.0100 1.394 0.0100 +H4O C14 C13 SINGLE y 1.375 0.0100 1.375 0.0100 +H4O C16 C17 DOUBLE y 1.375 0.0100 1.375 0.0100 +H4O C15 C14 DOUBLE y 1.393 0.0121 1.393 0.0121 +H4O C15 C16 SINGLE y 1.393 0.0121 1.393 0.0121 +H4O C15 C18 SINGLE n 1.446 0.0100 1.446 0.0100 +H4O C18 C19 TRIPLE n 1.193 0.0100 1.193 0.0100 +H4O C19 C20 SINGLE n 1.464 0.0100 1.464 0.0100 +H4O C20 C21 SINGLE n 1.529 0.0100 1.529 0.0100 +H4O C21 C22 SINGLE n 1.504 0.0200 1.504 0.0200 +H4O C22 O23 SINGLE n 1.418 0.0127 1.418 0.0127 +H4O C14 H1 SINGLE n 1.085 0.0150 0.943 0.0163 +H4O C16 H2 SINGLE n 1.085 0.0150 0.943 0.0163 +H4O C17 H3 SINGLE n 1.085 0.0150 0.930 0.0100 +H4O C6 H4 SINGLE n 1.092 0.0100 0.994 0.0100 +H4O C6 H5 SINGLE n 1.092 0.0100 0.994 0.0100 +H4O C4 H6 SINGLE n 1.085 0.0150 0.944 0.0160 +H4O C3 H7 SINGLE n 1.085 0.0150 0.953 0.0200 +H4O C13 H8 SINGLE n 1.085 0.0150 0.930 0.0100 +H4O C11 H9 SINGLE n 1.085 0.0150 0.940 0.0147 +H4O O26 H10 SINGLE n 0.972 0.0180 0.853 0.0200 +H4O C24 H11 SINGLE n 1.092 0.0100 0.985 0.0100 +H4O C25 H12 SINGLE n 1.092 0.0100 0.964 0.0100 +H4O C25 H13 SINGLE n 1.092 0.0100 0.964 0.0100 +H4O C25 H14 SINGLE n 1.092 0.0100 0.964 0.0100 +H4O C20 H15 SINGLE n 1.092 0.0100 0.979 0.0200 +H4O C20 H16 SINGLE n 1.092 0.0100 0.979 0.0200 +H4O C21 H17 SINGLE n 1.092 0.0100 0.982 0.0149 +H4O C21 H18 SINGLE n 1.092 0.0100 0.982 0.0149 +H4O C22 H19 SINGLE n 1.092 0.0100 0.980 0.0132 +H4O C22 H20 SINGLE n 1.092 0.0100 0.980 0.0132 +H4O O23 H21 SINGLE n 0.972 0.0180 0.846 0.0200 loop_ _chem_comp_angle.comp_id @@ -134,88 +187,88 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -H4O C14 C15 C16 118.590 1.50 -H4O C14 C15 C18 120.705 1.50 -H4O C16 C15 C18 120.705 1.50 -H4O C1 N2 C3 106.024 1.50 -H4O C13 C14 C15 120.553 1.50 -H4O C13 C14 H1 119.580 1.50 -H4O C15 C14 H1 119.867 1.50 -H4O C17 C16 C15 120.553 1.50 -H4O C17 C16 H2 119.580 1.50 -H4O C15 C16 H2 119.867 1.50 -H4O C12 C17 C16 120.798 1.50 -H4O C12 C17 H3 119.526 1.50 -H4O C16 C17 H3 119.676 1.50 -H4O C24 C1 N2 126.279 1.77 -H4O C24 C1 N5 123.417 1.50 -H4O N2 C1 N5 110.303 1.50 -H4O C6 C7 N8 120.377 2.54 -H4O C6 C7 C11 129.211 2.45 -H4O N8 C7 C11 110.412 1.50 -H4O N5 C6 C7 112.034 1.50 -H4O N5 C6 H4 108.898 1.50 -H4O N5 C6 H5 108.898 1.50 -H4O C7 C6 H4 109.314 1.50 -H4O C7 C6 H5 109.314 1.50 -H4O H4 C6 H5 108.139 1.59 -H4O C3 C4 N5 106.516 1.50 -H4O C3 C4 H6 127.547 1.85 -H4O N5 C4 H6 125.937 1.86 -H4O N2 C3 C4 110.022 1.50 -H4O N2 C3 H7 124.630 1.50 -H4O C4 C3 H7 125.348 1.50 -H4O C12 C13 C14 120.798 1.50 -H4O C12 C13 H8 119.526 1.50 -H4O C14 C13 H8 119.676 1.50 -H4O C10 C12 C13 120.646 1.50 -H4O C10 C12 C17 120.646 1.50 -H4O C13 C12 C17 118.707 1.50 -H4O C7 C11 C10 106.301 1.50 -H4O C7 C11 H9 126.516 1.50 -H4O C10 C11 H9 127.183 1.50 -H4O C11 C10 O9 108.949 1.50 -H4O C11 C10 C12 134.029 1.50 -H4O O9 C10 C12 117.021 1.50 -H4O C24 O26 H10 106.740 3.00 -H4O O26 C24 C25 111.643 1.50 -H4O O26 C24 C1 108.855 2.51 -H4O O26 C24 H11 108.010 1.50 -H4O C25 C24 C1 112.103 1.50 -H4O C25 C24 H11 108.023 1.50 -H4O C1 C24 H11 107.684 1.69 -H4O C24 C25 H12 109.469 1.50 -H4O C24 C25 H13 109.469 1.50 -H4O C24 C25 H14 109.469 1.50 -H4O H12 C25 H13 109.486 1.50 -H4O H12 C25 H14 109.486 1.50 -H4O H13 C25 H14 109.486 1.50 -H4O C1 N5 C4 107.135 1.50 -H4O C1 N5 C6 127.653 1.50 -H4O C4 N5 C6 125.212 1.68 -H4O N8 O9 C10 108.275 1.50 -H4O C7 N8 O9 106.062 1.50 -H4O C15 C18 C19 177.148 2.11 -H4O C18 C19 C20 176.729 1.94 -H4O C19 C20 C21 111.839 1.50 -H4O C19 C20 H15 107.904 3.00 -H4O C19 C20 H16 107.904 3.00 -H4O C21 C20 H15 109.163 1.50 -H4O C21 C20 H16 109.163 1.50 -H4O H15 C20 H16 107.879 1.85 -H4O C20 C21 C22 113.223 2.16 -H4O C20 C21 H17 108.914 1.50 -H4O C20 C21 H18 108.914 1.50 -H4O C22 C21 H17 108.717 1.50 -H4O C22 C21 H18 108.717 1.50 -H4O H17 C21 H18 107.788 1.50 -H4O C21 C22 O23 111.456 3.00 -H4O C21 C22 H19 109.269 1.50 -H4O C21 C22 H20 109.269 1.50 +H4O C14 C15 C16 118.632 1.50 +H4O C14 C15 C18 120.684 1.50 +H4O C16 C15 C18 120.684 1.50 +H4O C1 N2 C3 106.214 1.50 +H4O C13 C14 C15 120.605 1.50 +H4O C13 C14 H1 119.599 1.50 +H4O C15 C14 H1 119.795 1.50 +H4O C17 C16 C15 120.605 1.50 +H4O C17 C16 H2 119.599 1.50 +H4O C15 C16 H2 119.795 1.50 +H4O C12 C17 C16 120.776 1.50 +H4O C12 C17 H3 119.573 1.50 +H4O C16 C17 H3 119.651 1.50 +H4O C24 C1 N2 126.334 3.00 +H4O C24 C1 N5 123.472 2.21 +H4O N2 C1 N5 110.194 1.50 +H4O C6 C7 N8 120.860 3.00 +H4O C6 C7 C11 128.537 3.00 +H4O N8 C7 C11 110.603 1.50 +H4O N5 C6 C7 112.300 1.50 +H4O N5 C6 H4 108.608 1.50 +H4O N5 C6 H5 108.608 1.50 +H4O C7 C6 H4 109.375 1.50 +H4O C7 C6 H5 109.375 1.50 +H4O H4 C6 H5 107.606 1.50 +H4O C3 C4 N5 106.535 1.50 +H4O C3 C4 H6 127.482 3.00 +H4O N5 C4 H6 125.983 3.00 +H4O N2 C3 C4 109.916 1.50 +H4O N2 C3 H7 124.652 1.70 +H4O C4 C3 H7 125.432 2.93 +H4O C12 C13 C14 120.776 1.50 +H4O C12 C13 H8 119.573 1.50 +H4O C14 C13 H8 119.651 1.50 +H4O C10 C12 C13 120.698 1.50 +H4O C10 C12 C17 120.698 1.50 +H4O C13 C12 C17 118.605 1.50 +H4O C7 C11 C10 105.436 1.50 +H4O C7 C11 H9 127.039 1.50 +H4O C10 C11 H9 127.525 1.50 +H4O C11 C10 O9 109.142 1.50 +H4O C11 C10 C12 134.226 1.50 +H4O O9 C10 C12 116.632 1.50 +H4O C24 O26 H10 107.098 3.00 +H4O O26 C24 C25 111.778 1.50 +H4O O26 C24 C1 108.790 3.00 +H4O O26 C24 H11 107.955 1.50 +H4O C25 C24 C1 111.879 1.50 +H4O C25 C24 H11 107.973 1.50 +H4O C1 C24 H11 107.755 2.35 +H4O C24 C25 H12 109.471 1.50 +H4O C24 C25 H13 109.471 1.50 +H4O C24 C25 H14 109.471 1.50 +H4O H12 C25 H13 109.472 1.50 +H4O H12 C25 H14 109.472 1.50 +H4O H13 C25 H14 109.472 1.50 +H4O C1 N5 C4 107.141 1.50 +H4O C1 N5 C6 126.852 1.90 +H4O C4 N5 C6 126.007 1.50 +H4O N8 O9 C10 108.586 1.50 +H4O C7 N8 O9 106.233 1.50 +H4O C15 C18 C19 180.000 3.00 +H4O C18 C19 C20 180.000 3.00 +H4O C19 C20 C21 112.168 2.27 +H4O C19 C20 H15 108.951 3.00 +H4O C19 C20 H16 108.951 3.00 +H4O C21 C20 H15 108.808 1.58 +H4O C21 C20 H16 108.808 1.58 +H4O H15 C20 H16 107.484 3.00 +H4O C20 C21 C22 113.693 3.00 +H4O C20 C21 H17 109.220 3.00 +H4O C20 C21 H18 109.220 3.00 +H4O C22 C21 H17 108.544 2.13 +H4O C22 C21 H18 108.544 2.13 +H4O H17 C21 H18 107.780 1.50 +H4O C21 C22 O23 111.591 3.00 +H4O C21 C22 H19 109.203 1.50 +H4O C21 C22 H20 109.203 1.50 H4O O23 C22 H19 109.258 1.50 H4O O23 C22 H20 109.258 1.50 -H4O H19 C22 H20 108.120 1.50 -H4O C22 O23 H21 108.576 2.78 +H4O H19 C22 H20 108.018 1.50 +H4O C22 O23 H21 108.921 3.00 loop_ _chem_comp_tor.comp_id @@ -227,34 +280,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -H4O const_11 C13 C14 C15 C18 180.000 10.0 2 -H4O other_tor_1 C19 C18 C15 C14 90.000 10.0 1 -H4O const_52 C18 C15 C16 C17 180.000 10.0 2 -H4O const_20 C10 C12 C13 C14 180.000 10.0 2 -H4O sp2_sp2_1 C11 C10 C12 C13 180.000 5.0 2 -H4O const_sp2_sp2_6 O9 C10 C11 C7 0.000 5.0 2 -H4O const_sp2_sp2_4 C11 C10 O9 N8 0.000 5.0 2 +H4O const_0 C13 C14 C15 C18 180.000 0.0 1 +H4O const_1 C18 C15 C16 C17 180.000 0.0 1 +H4O const_2 C10 C12 C13 C14 180.000 0.0 1 +H4O sp2_sp2_1 C11 C10 C12 C13 180.000 5.0 2 +H4O const_3 O9 C10 C11 C7 0.000 0.0 1 +H4O const_4 C11 C10 O9 N8 0.000 0.0 1 H4O sp3_sp3_1 C25 C24 O26 H10 180.000 10.0 3 -H4O sp3_sp3_4 O26 C24 C25 H12 180.000 10.0 3 -H4O const_sp2_sp2_3 C7 N8 O9 C10 0.000 5.0 2 -H4O const_31 C24 C1 N2 C3 180.000 10.0 2 -H4O const_44 C4 C3 N2 C1 0.000 10.0 2 -H4O other_tor_3 C15 C18 C19 C20 180.000 10.0 1 -H4O sp3_sp3_13 C18 C19 C20 C21 180.000 10.0 3 -H4O sp3_sp3_16 C19 C20 C21 C22 180.000 10.0 3 -H4O sp3_sp3_25 C20 C21 C22 O23 180.000 10.0 3 -H4O sp3_sp3_34 C21 C22 O23 H21 180.000 10.0 3 -H4O const_14 C12 C13 C14 C15 0.000 10.0 2 -H4O const_26 C15 C16 C17 C12 0.000 10.0 2 -H4O const_24 C10 C12 C17 C16 180.000 10.0 2 -H4O sp2_sp3_1 N2 C1 C24 O26 150.000 10.0 6 -H4O const_35 C24 C1 N5 C6 0.000 10.0 2 -H4O const_47 C10 C11 C7 C6 180.000 10.0 2 -H4O const_sp2_sp2_2 C6 C7 N8 O9 180.000 5.0 2 -H4O sp2_sp3_14 N8 C7 C6 N5 -90.000 10.0 6 -H4O sp2_sp3_8 C1 N5 C6 C7 -90.000 10.0 6 -H4O const_37 C3 C4 N5 C6 180.000 10.0 2 -H4O const_40 N2 C3 C4 N5 0.000 10.0 2 +H4O sp3_sp3_2 O26 C24 C25 H12 180.000 10.0 3 +H4O const_5 C7 N8 O9 C10 0.000 0.0 1 +H4O const_6 C24 C1 N2 C3 180.000 0.0 1 +H4O const_7 C4 C3 N2 C1 0.000 0.0 1 +H4O sp3_sp3_3 C19 C20 C21 C22 180.000 10.0 3 +H4O sp3_sp3_4 C20 C21 C22 O23 180.000 10.0 3 +H4O sp3_sp3_5 C21 C22 O23 H21 180.000 10.0 3 +H4O const_8 C12 C13 C14 C15 0.000 0.0 1 +H4O const_9 C15 C16 C17 C12 0.000 0.0 1 +H4O const_10 C10 C12 C17 C16 180.000 0.0 1 +H4O sp2_sp3_1 N2 C1 C24 O26 150.000 20.0 6 +H4O const_11 C24 C1 N5 C6 0.000 0.0 1 +H4O const_12 C10 C11 C7 C6 180.000 0.0 1 +H4O const_13 C6 C7 N8 O9 180.000 0.0 1 +H4O sp2_sp3_2 N8 C7 C6 N5 -90.000 20.0 6 +H4O sp2_sp3_3 C1 N5 C6 C7 -90.000 20.0 6 +H4O const_14 C3 C4 N5 C6 180.000 0.0 1 +H4O const_15 N2 C3 C4 N5 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -279,27 +329,49 @@ H4O plan-1 C15 0.020 H4O plan-1 C16 0.020 H4O plan-1 C17 0.020 H4O plan-1 C18 0.020 -H4O plan-1 H1 0.020 -H4O plan-1 H2 0.020 -H4O plan-1 H3 0.020 -H4O plan-1 H8 0.020 +H4O plan-1 H1 0.020 +H4O plan-1 H2 0.020 +H4O plan-1 H3 0.020 +H4O plan-1 H8 0.020 H4O plan-2 C10 0.020 H4O plan-2 C11 0.020 H4O plan-2 C12 0.020 -H4O plan-2 C6 0.020 -H4O plan-2 C7 0.020 -H4O plan-2 H9 0.020 -H4O plan-2 N8 0.020 -H4O plan-2 O9 0.020 -H4O plan-3 C1 0.020 +H4O plan-2 C6 0.020 +H4O plan-2 C7 0.020 +H4O plan-2 H9 0.020 +H4O plan-2 N8 0.020 +H4O plan-2 O9 0.020 +H4O plan-3 C1 0.020 H4O plan-3 C24 0.020 -H4O plan-3 C3 0.020 -H4O plan-3 C4 0.020 -H4O plan-3 C6 0.020 -H4O plan-3 H6 0.020 -H4O plan-3 H7 0.020 -H4O plan-3 N2 0.020 -H4O plan-3 N5 0.020 +H4O plan-3 C3 0.020 +H4O plan-3 C4 0.020 +H4O plan-3 C6 0.020 +H4O plan-3 H6 0.020 +H4O plan-3 H7 0.020 +H4O plan-3 N2 0.020 +H4O plan-3 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +H4O ring-1 C15 YES +H4O ring-1 C14 YES +H4O ring-1 C16 YES +H4O ring-1 C17 YES +H4O ring-1 C13 YES +H4O ring-1 C12 YES +H4O ring-2 C7 YES +H4O ring-2 C11 YES +H4O ring-2 C10 YES +H4O ring-2 O9 YES +H4O ring-2 N8 YES +H4O ring-3 N2 YES +H4O ring-3 C1 YES +H4O ring-3 C4 YES +H4O ring-3 C3 YES +H4O ring-3 N5 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -307,19 +379,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -H4O InChI InChI 1.03 InChI=1S/C20H21N3O3/c1-15(25)20-21-10-11-23(20)14-18-13-19(26-22-18)17-8-6-16(7-9-17)5-3-2-4-12-24/h6-11,13,15,24-25H,2,4,12,14H2,1H3/t15-/m0/s1 -H4O InChIKey InChI 1.03 LYWGLMYUHVPQCZ-HNNXBMFYSA-N -H4O SMILES_CANONICAL CACTVS 3.385 C[C@H](O)c1nccn1Cc2cc(on2)c3ccc(cc3)C#CCCCO -H4O SMILES CACTVS 3.385 C[CH](O)c1nccn1Cc2cc(on2)c3ccc(cc3)C#CCCCO -H4O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@@H](c1nccn1Cc2cc(on2)c3ccc(cc3)C#CCCCO)O -H4O SMILES "OpenEye OEToolkits" 2.0.7 CC(c1nccn1Cc2cc(on2)c3ccc(cc3)C#CCCCO)O +H4O InChI InChI 1.03 "InChI=1S/C20H21N3O3/c1-15(25)20-21-10-11-23(20)14-18-13-19(26-22-18)17-8-6-16(7-9-17)5-3-2-4-12-24/h6-11,13,15,24-25H,2,4,12,14H2,1H3/t15-/m0/s1" +H4O InChIKey InChI 1.03 LYWGLMYUHVPQCZ-HNNXBMFYSA-N +H4O SMILES_CANONICAL CACTVS 3.385 "C[C@H](O)c1nccn1Cc2cc(on2)c3ccc(cc3)C#CCCCO" +H4O SMILES CACTVS 3.385 "C[CH](O)c1nccn1Cc2cc(on2)c3ccc(cc3)C#CCCCO" +H4O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1nccn1Cc2cc(on2)c3ccc(cc3)C#CCCCO)O" +H4O SMILES "OpenEye OEToolkits" 2.0.7 "CC(c1nccn1Cc2cc(on2)c3ccc(cc3)C#CCCCO)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -H4O acedrg 243 "dictionary generator" -H4O acedrg_database 11 "data source" -H4O rdkit 2017.03.2 "Chemoinformatics tool" -H4O refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H4O acedrg 326 "dictionary generator" +H4O acedrg_database 12 "data source" +H4O rdkit 2023.03.3 "Chemoinformatics tool" +H4O servalcat 0.4.120 'optimization tool' diff --git a/h/H4R.cif b/h/H4R.cif index 9c4d12d24..c6df144c7 100644 --- a/h/H4R.cif +++ b/h/H4R.cif @@ -13,149 +13,216 @@ data_comp_H4R loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -H4R C1 C CR16 0 16.112 0.132 29.462 -H4R C2 C CR6 0 16.130 -0.999 30.286 -H4R C3 C CR16 0 15.181 -2.002 30.065 -H4R C4 C CR16 0 14.244 -1.879 29.051 -H4R C14 C CR15 0 13.267 0.569 22.796 -H4R C15 C CR15 0 13.524 0.171 21.534 -H4R C18 C CH1 0 10.010 -0.695 21.725 -H4R C21 C CSP 0 17.103 -1.125 31.340 -H4R C19 C CH3 0 9.733 -1.993 22.449 -H4R C17 C CR5 0 11.436 -0.255 21.887 -H4R C22 C CSP 0 17.948 -1.252 32.176 -H4R O36 O O 0 24.707 -1.506 38.504 -H4R C34 C C 0 23.949 -2.496 38.519 -H4R O35 O OC -1 24.339 -3.665 38.333 -H4R C33 C CH2 0 22.470 -2.264 38.777 -H4R C32 C CH2 0 21.712 -1.674 37.599 -H4R C31 C CH2 0 21.446 -2.717 36.520 -H4R N27 N NT 0 20.626 -2.230 35.416 -H4R C26 C CH2 0 20.769 -3.009 34.171 -H4R C24 C CH1 0 19.427 -2.843 33.485 -H4R C28 C CH2 0 19.216 -1.969 35.765 -H4R C25 C CH1 0 18.473 -2.207 34.463 -H4R C23 C CH1 0 18.909 -1.458 33.239 -H4R C5 C CR6 0 14.224 -0.749 28.224 -H4R C6 C CR16 0 15.175 0.253 28.449 -H4R C7 C CR5 0 13.241 -0.600 27.147 -H4R O11 O O2 0 12.309 -1.569 26.998 -H4R N10 N NRD5 0 11.476 -1.222 25.915 -H4R C9 C CR5 0 11.923 -0.085 25.462 -H4R C8 C CR15 0 13.030 0.340 26.209 -H4R C12 C CH2 0 11.262 0.586 24.294 -H4R N13 N NR5 0 11.947 0.301 23.033 -H4R O20 O OH1 0 9.681 -0.788 20.337 -H4R N16 N NRD5 0 12.382 -0.345 20.963 -H4R H1 H H 0 16.743 0.817 29.596 -H4R H2 H H 0 15.177 -2.770 30.609 -H4R H3 H H 0 13.615 -2.566 28.920 -H4R H4 H H 0 13.867 0.953 23.407 -H4R H5 H H 0 14.358 0.234 21.102 -H4R H6 H H 0 9.437 0.000 22.121 -H4R H7 H H 0 9.914 -1.883 23.387 -H4R H8 H H 0 10.297 -2.686 22.093 -H4R H9 H H 0 8.810 -2.237 22.328 -H4R H11 H H 0 22.385 -1.666 39.550 -H4R H12 H H 0 22.066 -3.122 39.027 -H4R H13 H H 0 22.231 -0.938 37.213 -H4R H14 H H 0 20.860 -1.308 37.915 -H4R H15 H H 0 21.004 -3.490 36.927 -H4R H16 H H 0 22.304 -3.026 36.165 -H4R H18 H H 0 21.501 -2.649 33.613 -H4R H19 H H 0 20.953 -3.960 34.367 -H4R H20 H H 0 19.117 -3.563 32.893 -H4R H21 H H 0 19.097 -1.039 36.076 -H4R H22 H H 0 18.901 -2.587 36.469 -H4R H23 H H 0 17.541 -2.510 34.510 -H4R H24 H H 0 19.528 -0.726 33.367 -H4R H25 H H 0 15.179 1.020 27.905 -H4R H26 H H 0 13.525 1.130 26.074 -H4R H27 H H 0 11.262 1.554 24.439 -H4R H28 H H 0 10.333 0.290 24.238 -H4R H29 H H 0 10.120 -1.435 20.005 +H4R C1 C1 C CR16 0 -0.736 1.850 0.921 +H4R C2 C2 C CR6 0 0.121 0.824 0.532 +H4R C3 C3 C CR16 0 -0.420 -0.429 0.261 +H4R C4 C4 C CR16 0 -1.772 -0.649 0.375 +H4R C14 C5 C CR15 0 -7.098 -3.093 -0.995 +H4R C15 C6 C CR15 0 -7.522 -3.195 -2.271 +H4R C18 C7 C CH1 0 -9.082 -0.026 -1.439 +H4R C21 C8 C CSP 0 1.533 1.052 0.411 +H4R C19 C9 C CH3 0 -10.538 -0.247 -1.098 +H4R C17 C10 C CR5 0 -8.328 -1.329 -1.498 +H4R C22 C11 C CSP 0 2.707 1.253 0.312 +H4R O36 O1 O O 0 12.131 -0.181 -1.071 +H4R C34 C12 C C 0 10.913 -0.456 -1.093 +H4R O35 O2 O OC -1 10.297 -0.771 -2.133 +H4R C33 C13 C CH2 0 10.142 -0.405 0.215 +H4R C32 C14 C CH2 0 9.717 0.996 0.663 +H4R C31 C15 C CH2 0 8.529 1.562 -0.133 +H4R N27 N1 N N30 0 7.223 0.883 0.008 +H4R C26 C16 C CH2 0 6.291 1.017 -1.135 +H4R C24 C17 C CH1 0 4.964 0.560 -0.582 +H4R C28 C18 C CH2 0 6.453 1.110 1.254 +H4R C25 C19 C CH1 0 5.066 0.618 0.922 +H4R C23 C20 C CH1 0 4.112 1.526 0.196 +H4R C5 C21 C CR6 0 -2.638 0.374 0.765 +H4R C6 C22 C CR16 0 -2.088 1.630 1.036 +H4R C7 C23 C CR5 0 -4.082 0.117 0.882 +H4R O11 O3 O O 0 -4.878 1.141 1.282 +H4R N10 N2 N N20 0 -6.205 0.665 1.321 +H4R C9 C24 C CR5 0 -6.146 -0.584 0.957 +H4R C8 C25 C CR15 0 -4.857 -0.966 0.675 +H4R C12 C26 C CH2 0 -7.366 -1.437 0.872 +H4R N13 N3 N NH0 0 -7.605 -1.920 -0.488 +H4R O20 O4 O OH1 0 -8.938 0.672 -2.676 +H4R N16 N4 N N20 0 -8.294 -2.100 -2.596 +H4R H1 H1 H H 0 -0.386 2.705 1.108 +H4R H2 H2 H H 0 0.146 -1.136 -0.004 +H4R H3 H3 H H 0 -2.113 -1.494 0.190 +H4R H4 H4 H H 0 -6.556 -3.707 -0.524 +H4R H5 H5 H H 0 -7.323 -3.913 -2.864 +H4R H6 H6 H H 0 -8.690 0.539 -0.734 +H4R H7 H7 H H 0 -10.603 -0.746 -0.275 +H4R H8 H8 H H 0 -10.963 -0.742 -1.808 +H4R H9 H9 H H 0 -10.977 0.605 -0.993 +H4R H11 H11 H H 0 9.346 -0.974 0.127 +H4R H12 H12 H H 0 10.702 -0.803 0.915 +H4R H13 H13 H H 0 9.479 0.971 1.615 +H4R H14 H14 H H 0 10.479 1.608 0.566 +H4R H15 H15 H H 0 8.419 2.500 0.105 +H4R H16 H16 H H 0 8.775 1.578 -1.077 +H4R H18 H18 H H 0 6.243 1.949 -1.450 +H4R H19 H19 H H 0 6.574 0.445 -1.884 +H4R H20 H20 H H 0 4.518 -0.197 -1.023 +H4R H21 H21 H H 0 6.838 0.596 1.999 +H4R H22 H22 H H 0 6.443 2.064 1.500 +H4R H23 H23 H H 0 4.688 -0.101 1.475 +H4R H24 H24 H H 0 4.356 2.487 0.142 +H4R H25 H25 H H 0 -2.641 2.330 1.297 +H4R H26 H26 H H 0 -4.575 -1.817 0.394 +H4R H27 H27 H H 0 -7.259 -2.222 1.472 +H4R H28 H28 H H 0 -8.158 -0.926 1.187 +H4R H29 H29 H H 0 -8.111 0.858 -2.781 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +H4R C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +H4R C2 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +H4R C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +H4R C4 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|O<2>,2|C<3>} +H4R C14 C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>} +H4R C15 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|C<4>} +H4R C18 C(C[5a]N[5a]2)(CH3)(OH)(H) +H4R C21 C(C[6a]C[6a]2)(CC[3]) +H4R C19 C(CC[5a]HO)(H)3 +H4R C17 C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHO){2|H<1>} +H4R C22 C(C[3]C[3,5]2H)(CC[6a]) +H4R O36 O(CCO) +H4R C34 C(CCHH)(O)2 +H4R O35 O(CCO) +H4R C33 C(CCHH)(COO)(H)2 +H4R C32 C(CN[5]HH)(CCHH)(H)2 +H4R C31 C(N[5]C[5]2)(CCHH)(H)2 +H4R N27 N[5](C[5]C[3,5]HH)2(CCHH){1|C<4>,2|H<1>} +H4R C26 C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(H)2{1|C<2>,4|H<1>} +H4R C24 C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]N[5]HH)(H){1|C<4>,2|H<1>} +H4R C28 C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(H)2{1|C<2>,4|H<1>} +H4R C25 C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]N[5]HH)(H){1|C<4>,2|H<1>} +H4R C23 C[3](C[3,5]C[3,5]C[5]H)2(CC)(H){1|N<3>,4|H<1>} +H4R C5 C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,3|H<1>} +H4R C6 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|O<2>,2|C<3>} +H4R C7 C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>} +H4R O11 O[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>} +H4R N10 N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<3>,1|H<1>} +H4R C9 C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CN[5a]HH){1|C<3>} +H4R C8 C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H){2|C<3>} +H4R C12 C(C[5a]C[5a]N[5a])(N[5a]C[5a]2)(H)2 +H4R N13 N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[5a]HH){1|H<1>} +H4R O20 O(CC[5a]CH)(H) +H4R N16 N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<4>,1|H<1>} +H4R H1 H(C[6a]C[6a]2) +H4R H2 H(C[6a]C[6a]2) +H4R H3 H(C[6a]C[6a]2) +H4R H4 H(C[5a]C[5a]N[5a]) +H4R H5 H(C[5a]C[5a]N[5a]) +H4R H6 H(CC[5a]CO) +H4R H7 H(CCHH) +H4R H8 H(CCHH) +H4R H9 H(CCHH) +H4R H11 H(CCCH) +H4R H12 H(CCCH) +H4R H13 H(CCCH) +H4R H14 H(CCCH) +H4R H15 H(CN[5]CH) +H4R H16 H(CN[5]CH) +H4R H18 H(C[5]C[3,5]N[5]H) +H4R H19 H(C[5]C[3,5]N[5]H) +H4R H20 H(C[3,5]C[3,5]C[3]C[5]) +H4R H21 H(C[5]C[3,5]N[5]H) +H4R H22 H(C[5]C[3,5]N[5]H) +H4R H23 H(C[3,5]C[3,5]C[3]C[5]) +H4R H24 H(C[3]C[3,5]2C) +H4R H25 H(C[6a]C[6a]2) +H4R H26 H(C[5a]C[5a]2) +H4R H27 H(CC[5a]N[5a]H) +H4R H28 H(CC[5a]N[5a]H) +H4R H29 H(OC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -H4R C18 O20 SINGLE n 1.427 0.0130 1.427 0.0130 -H4R C17 N16 DOUBLE y 1.325 0.0100 1.325 0.0100 -H4R C15 N16 SINGLE y 1.379 0.0100 1.379 0.0100 -H4R C18 C19 SINGLE n 1.511 0.0105 1.511 0.0105 -H4R C18 C17 SINGLE n 1.498 0.0110 1.498 0.0110 -H4R C17 N13 SINGLE y 1.368 0.0100 1.368 0.0100 +H4R C18 O20 SINGLE n 1.426 0.0125 1.426 0.0125 +H4R C17 N16 DOUBLE y 1.342 0.0200 1.342 0.0200 +H4R C15 N16 SINGLE y 1.380 0.0100 1.380 0.0100 +H4R C18 C19 SINGLE n 1.512 0.0112 1.512 0.0112 +H4R C18 C17 SINGLE n 1.496 0.0156 1.496 0.0156 +H4R C17 N13 SINGLE y 1.370 0.0100 1.370 0.0100 H4R C14 C15 DOUBLE y 1.349 0.0100 1.349 0.0100 -H4R C14 N13 SINGLE y 1.366 0.0100 1.366 0.0100 +H4R C14 N13 SINGLE y 1.373 0.0100 1.373 0.0100 H4R C12 N13 SINGLE n 1.460 0.0100 1.460 0.0100 -H4R C9 C12 SINGLE n 1.500 0.0100 1.500 0.0100 -H4R N10 C9 DOUBLE y 1.303 0.0100 1.303 0.0100 -H4R C9 C8 SINGLE y 1.401 0.0113 1.401 0.0113 -H4R O11 N10 SINGLE y 1.410 0.0100 1.410 0.0100 -H4R C7 C8 DOUBLE y 1.344 0.0100 1.344 0.0100 -H4R C7 O11 SINGLE y 1.353 0.0100 1.353 0.0100 -H4R C5 C7 SINGLE n 1.462 0.0100 1.462 0.0100 -H4R C5 C6 SINGLE y 1.395 0.0100 1.395 0.0100 -H4R C4 C5 DOUBLE y 1.395 0.0100 1.395 0.0100 -H4R C1 C6 DOUBLE y 1.382 0.0100 1.382 0.0100 -H4R C3 C4 SINGLE y 1.382 0.0100 1.382 0.0100 -H4R C1 C2 SINGLE y 1.396 0.0100 1.396 0.0100 -H4R C2 C3 DOUBLE y 1.396 0.0100 1.396 0.0100 -H4R C2 C21 SINGLE n 1.440 0.0135 1.440 0.0135 -H4R C21 C22 TRIPLE n 1.195 0.0100 1.195 0.0100 -H4R C22 C23 SINGLE n 1.448 0.0100 1.448 0.0100 -H4R C24 C23 SINGLE n 1.497 0.0200 1.497 0.0200 -H4R C25 C23 SINGLE n 1.497 0.0200 1.497 0.0200 -H4R C24 C25 SINGLE n 1.510 0.0144 1.510 0.0144 -H4R C26 C24 SINGLE n 1.516 0.0134 1.516 0.0134 -H4R C28 C25 SINGLE n 1.516 0.0134 1.516 0.0134 -H4R N27 C26 SINGLE n 1.471 0.0113 1.471 0.0113 -H4R N27 C28 SINGLE n 1.471 0.0113 1.471 0.0113 -H4R C31 N27 SINGLE n 1.455 0.0116 1.455 0.0116 -H4R C32 C31 SINGLE n 1.519 0.0200 1.519 0.0200 -H4R C33 C32 SINGLE n 1.520 0.0100 1.520 0.0100 -H4R O36 C34 DOUBLE n 1.247 0.0187 1.247 0.0187 -H4R C34 C33 SINGLE n 1.519 0.0109 1.519 0.0109 -H4R C34 O35 SINGLE n 1.247 0.0187 1.247 0.0187 -H4R C1 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -H4R C3 H2 SINGLE n 1.082 0.0130 0.941 0.0168 -H4R C4 H3 SINGLE n 1.082 0.0130 0.941 0.0147 -H4R C14 H4 SINGLE n 1.082 0.0130 0.939 0.0102 -H4R C15 H5 SINGLE n 1.082 0.0130 0.941 0.0103 -H4R C18 H6 SINGLE n 1.089 0.0100 0.985 0.0100 -H4R C19 H7 SINGLE n 1.089 0.0100 0.962 0.0100 -H4R C19 H8 SINGLE n 1.089 0.0100 0.962 0.0100 -H4R C19 H9 SINGLE n 1.089 0.0100 0.962 0.0100 -H4R C33 H11 SINGLE n 1.089 0.0100 0.981 0.0185 -H4R C33 H12 SINGLE n 1.089 0.0100 0.981 0.0185 -H4R C32 H13 SINGLE n 1.089 0.0100 0.980 0.0160 -H4R C32 H14 SINGLE n 1.089 0.0100 0.980 0.0160 -H4R C31 H15 SINGLE n 1.089 0.0100 0.979 0.0150 -H4R C31 H16 SINGLE n 1.089 0.0100 0.979 0.0150 -H4R C26 H18 SINGLE n 1.089 0.0100 0.988 0.0100 -H4R C26 H19 SINGLE n 1.089 0.0100 0.988 0.0100 -H4R C24 H20 SINGLE n 1.089 0.0100 0.982 0.0200 -H4R C28 H21 SINGLE n 1.089 0.0100 0.988 0.0100 -H4R C28 H22 SINGLE n 1.089 0.0100 0.988 0.0100 -H4R C25 H23 SINGLE n 1.089 0.0100 0.982 0.0200 -H4R C23 H24 SINGLE n 1.089 0.0100 0.967 0.0161 -H4R C6 H25 SINGLE n 1.082 0.0130 0.941 0.0147 -H4R C8 H26 SINGLE n 1.082 0.0130 0.942 0.0154 -H4R C12 H27 SINGLE n 1.089 0.0100 0.979 0.0148 -H4R C12 H28 SINGLE n 1.089 0.0100 0.979 0.0148 -H4R O20 H29 SINGLE n 0.970 0.0120 0.848 0.0200 +H4R C9 C12 SINGLE n 1.491 0.0100 1.491 0.0100 +H4R N10 C9 DOUBLE y 1.302 0.0100 1.302 0.0100 +H4R C9 C8 SINGLE y 1.365 0.0200 1.365 0.0200 +H4R O11 N10 SINGLE y 1.413 0.0100 1.413 0.0100 +H4R C7 C8 DOUBLE y 1.345 0.0100 1.345 0.0100 +H4R C7 O11 SINGLE y 1.357 0.0100 1.357 0.0100 +H4R C5 C7 SINGLE n 1.465 0.0100 1.465 0.0100 +H4R C5 C6 SINGLE y 1.394 0.0100 1.394 0.0100 +H4R C4 C5 DOUBLE y 1.394 0.0100 1.394 0.0100 +H4R C1 C6 DOUBLE y 1.375 0.0100 1.375 0.0100 +H4R C3 C4 SINGLE y 1.375 0.0100 1.375 0.0100 +H4R C1 C2 SINGLE y 1.393 0.0121 1.393 0.0121 +H4R C2 C3 DOUBLE y 1.393 0.0121 1.393 0.0121 +H4R C2 C21 SINGLE n 1.436 0.0100 1.436 0.0100 +H4R C21 C22 TRIPLE n 1.195 0.0153 1.195 0.0153 +H4R C22 C23 SINGLE n 1.437 0.0100 1.437 0.0100 +H4R C24 C23 SINGLE n 1.496 0.0200 1.496 0.0200 +H4R C25 C23 SINGLE n 1.496 0.0200 1.496 0.0200 +H4R C24 C25 SINGLE n 1.510 0.0160 1.510 0.0160 +H4R C26 C24 SINGLE n 1.507 0.0100 1.507 0.0100 +H4R C28 C25 SINGLE n 1.507 0.0100 1.507 0.0100 +H4R N27 C26 SINGLE n 1.472 0.0132 1.472 0.0132 +H4R N27 C28 SINGLE n 1.472 0.0132 1.472 0.0132 +H4R C31 N27 SINGLE n 1.462 0.0133 1.462 0.0133 +H4R C32 C31 SINGLE n 1.518 0.0200 1.518 0.0200 +H4R C33 C32 SINGLE n 1.528 0.0100 1.528 0.0100 +H4R O36 C34 DOUBLE n 1.249 0.0161 1.249 0.0161 +H4R C34 C33 SINGLE n 1.518 0.0135 1.518 0.0135 +H4R C34 O35 SINGLE n 1.249 0.0161 1.249 0.0161 +H4R C1 H1 SINGLE n 1.085 0.0150 0.943 0.0163 +H4R C3 H2 SINGLE n 1.085 0.0150 0.943 0.0163 +H4R C4 H3 SINGLE n 1.085 0.0150 0.930 0.0100 +H4R C14 H4 SINGLE n 1.085 0.0150 0.944 0.0160 +H4R C15 H5 SINGLE n 1.085 0.0150 0.953 0.0200 +H4R C18 H6 SINGLE n 1.092 0.0100 0.985 0.0100 +H4R C19 H7 SINGLE n 1.092 0.0100 0.964 0.0100 +H4R C19 H8 SINGLE n 1.092 0.0100 0.964 0.0100 +H4R C19 H9 SINGLE n 1.092 0.0100 0.964 0.0100 +H4R C33 H11 SINGLE n 1.092 0.0100 0.981 0.0172 +H4R C33 H12 SINGLE n 1.092 0.0100 0.981 0.0172 +H4R C32 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +H4R C32 H14 SINGLE n 1.092 0.0100 0.982 0.0161 +H4R C31 H15 SINGLE n 1.092 0.0100 0.972 0.0200 +H4R C31 H16 SINGLE n 1.092 0.0100 0.972 0.0200 +H4R C26 H18 SINGLE n 1.092 0.0100 0.984 0.0108 +H4R C26 H19 SINGLE n 1.092 0.0100 0.984 0.0108 +H4R C24 H20 SINGLE n 1.092 0.0100 0.983 0.0200 +H4R C28 H21 SINGLE n 1.092 0.0100 0.984 0.0108 +H4R C28 H22 SINGLE n 1.092 0.0100 0.984 0.0108 +H4R C25 H23 SINGLE n 1.092 0.0100 0.983 0.0200 +H4R C23 H24 SINGLE n 1.092 0.0100 0.991 0.0200 +H4R C6 H25 SINGLE n 1.085 0.0150 0.930 0.0100 +H4R C8 H26 SINGLE n 1.085 0.0150 0.940 0.0147 +H4R C12 H27 SINGLE n 1.092 0.0100 0.994 0.0100 +H4R C12 H28 SINGLE n 1.092 0.0100 0.994 0.0100 +H4R O20 H29 SINGLE n 0.972 0.0180 0.853 0.0200 loop_ _chem_comp_angle.comp_id @@ -164,123 +231,123 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -H4R C6 C1 C2 120.553 1.50 -H4R C6 C1 H1 119.580 1.50 -H4R C2 C1 H1 119.867 1.50 -H4R C1 C2 C3 118.590 1.50 -H4R C1 C2 C21 120.705 1.50 -H4R C3 C2 C21 120.705 1.50 -H4R C4 C3 C2 120.553 1.50 -H4R C4 C3 H2 119.580 1.50 -H4R C2 C3 H2 119.867 1.50 -H4R C5 C4 C3 120.798 1.50 -H4R C5 C4 H3 119.526 1.50 -H4R C3 C4 H3 119.676 1.50 -H4R C15 C14 N13 106.516 1.50 -H4R C15 C14 H4 127.547 1.85 -H4R N13 C14 H4 125.937 1.86 -H4R N16 C15 C14 110.022 1.50 -H4R N16 C15 H5 124.630 1.50 -H4R C14 C15 H5 125.348 1.50 -H4R O20 C18 C19 111.643 1.50 -H4R O20 C18 C17 108.855 2.51 -H4R O20 C18 H6 108.010 1.50 -H4R C19 C18 C17 112.103 1.50 -H4R C19 C18 H6 108.023 1.50 -H4R C17 C18 H6 107.684 1.69 -H4R C2 C21 C22 176.938 2.05 -H4R C18 C19 H7 109.469 1.50 -H4R C18 C19 H8 109.469 1.50 -H4R C18 C19 H9 109.469 1.50 -H4R H7 C19 H8 109.486 1.50 -H4R H7 C19 H9 109.486 1.50 -H4R H8 C19 H9 109.486 1.50 -H4R N16 C17 C18 126.279 1.77 -H4R N16 C17 N13 110.303 1.50 -H4R C18 C17 N13 123.417 1.50 -H4R C21 C22 C23 176.631 2.32 -H4R O36 C34 C33 118.214 1.64 -H4R O36 C34 O35 123.571 1.50 -H4R C33 C34 O35 118.214 1.64 -H4R C32 C33 C34 114.629 2.24 -H4R C32 C33 H11 109.542 1.50 -H4R C32 C33 H12 109.542 1.50 -H4R C34 C33 H11 108.404 1.50 -H4R C34 C33 H12 108.404 1.50 -H4R H11 C33 H12 107.521 1.50 -H4R C31 C32 C33 111.633 1.50 -H4R C31 C32 H13 109.026 1.50 -H4R C31 C32 H14 109.026 1.50 -H4R C33 C32 H13 109.278 1.50 -H4R C33 C32 H14 109.278 1.50 -H4R H13 C32 H14 107.778 1.50 -H4R N27 C31 C32 113.331 1.50 -H4R N27 C31 H15 109.094 1.50 -H4R N27 C31 H16 109.094 1.50 -H4R C32 C31 H15 109.154 1.50 -H4R C32 C31 H16 109.154 1.50 -H4R H15 C31 H16 107.877 1.91 -H4R C26 N27 C28 108.169 3.00 -H4R C26 N27 C31 114.047 1.80 -H4R C28 N27 C31 114.047 1.80 -H4R C24 C26 N27 102.050 1.50 -H4R C24 C26 H18 111.188 1.50 -H4R C24 C26 H19 111.188 1.50 -H4R N27 C26 H18 110.931 1.50 -H4R N27 C26 H19 110.931 1.50 -H4R H18 C26 H19 109.062 1.50 -H4R C23 C24 C25 59.812 1.50 -H4R C23 C24 C26 118.459 3.00 -H4R C23 C24 H20 118.910 1.84 -H4R C25 C24 C26 108.186 1.62 -H4R C25 C24 H20 121.643 3.00 -H4R C26 C24 H20 119.026 1.50 -H4R C25 C28 N27 102.050 1.50 -H4R C25 C28 H21 111.188 1.50 -H4R C25 C28 H22 111.188 1.50 -H4R N27 C28 H21 110.931 1.50 -H4R N27 C28 H22 110.931 1.50 -H4R H21 C28 H22 109.062 1.50 -H4R C23 C25 C24 59.812 1.50 -H4R C23 C25 C28 118.459 3.00 -H4R C23 C25 H23 118.910 1.84 -H4R C24 C25 C28 108.186 1.62 -H4R C24 C25 H23 121.643 3.00 -H4R C28 C25 H23 119.026 1.50 -H4R C22 C23 C24 118.728 2.51 -H4R C22 C23 C25 118.728 2.51 -H4R C22 C23 H24 114.348 1.50 -H4R C24 C23 C25 60.239 1.50 -H4R C24 C23 H24 116.839 2.28 -H4R C25 C23 H24 116.839 2.28 -H4R C7 C5 C6 120.646 1.50 -H4R C7 C5 C4 120.646 1.50 -H4R C6 C5 C4 118.707 1.50 -H4R C5 C6 C1 120.798 1.50 -H4R C5 C6 H25 119.526 1.50 -H4R C1 C6 H25 119.676 1.50 -H4R C8 C7 O11 108.949 1.50 -H4R C8 C7 C5 134.029 1.50 -H4R O11 C7 C5 117.021 1.50 -H4R N10 O11 C7 108.275 1.50 -H4R C9 N10 O11 106.062 1.50 -H4R C12 C9 N10 120.377 2.54 -H4R C12 C9 C8 129.211 2.45 -H4R N10 C9 C8 110.412 1.50 -H4R C9 C8 C7 106.301 1.50 -H4R C9 C8 H26 126.516 1.50 -H4R C7 C8 H26 127.183 1.50 -H4R N13 C12 C9 112.034 1.50 -H4R N13 C12 H27 108.898 1.50 -H4R N13 C12 H28 108.898 1.50 -H4R C9 C12 H27 109.314 1.50 -H4R C9 C12 H28 109.314 1.50 -H4R H27 C12 H28 108.139 1.59 -H4R C17 N13 C14 107.135 1.50 -H4R C17 N13 C12 127.653 1.50 -H4R C14 N13 C12 125.212 1.68 -H4R C18 O20 H29 106.740 3.00 -H4R C17 N16 C15 106.024 1.50 +H4R C6 C1 C2 120.605 1.50 +H4R C6 C1 H1 119.599 1.50 +H4R C2 C1 H1 119.795 1.50 +H4R C1 C2 C3 118.632 1.50 +H4R C1 C2 C21 120.684 1.50 +H4R C3 C2 C21 120.684 1.50 +H4R C4 C3 C2 120.605 1.50 +H4R C4 C3 H2 119.599 1.50 +H4R C2 C3 H2 119.795 1.50 +H4R C5 C4 C3 120.776 1.50 +H4R C5 C4 H3 119.573 1.50 +H4R C3 C4 H3 119.651 1.50 +H4R C15 C14 N13 106.535 1.50 +H4R C15 C14 H4 127.482 3.00 +H4R N13 C14 H4 125.983 3.00 +H4R N16 C15 C14 109.916 1.50 +H4R N16 C15 H5 124.652 1.70 +H4R C14 C15 H5 125.432 2.93 +H4R O20 C18 C19 111.778 1.50 +H4R O20 C18 C17 108.790 3.00 +H4R O20 C18 H6 107.955 1.50 +H4R C19 C18 C17 111.879 1.50 +H4R C19 C18 H6 107.973 1.50 +H4R C17 C18 H6 107.755 2.35 +H4R C2 C21 C22 180.000 3.00 +H4R C18 C19 H7 109.471 1.50 +H4R C18 C19 H8 109.471 1.50 +H4R C18 C19 H9 109.471 1.50 +H4R H7 C19 H8 109.472 1.50 +H4R H7 C19 H9 109.472 1.50 +H4R H8 C19 H9 109.472 1.50 +H4R N16 C17 C18 126.334 3.00 +H4R N16 C17 N13 110.194 1.50 +H4R C18 C17 N13 123.472 2.21 +H4R C21 C22 C23 180.000 3.00 +H4R O36 C34 C33 118.251 3.00 +H4R O36 C34 O35 123.498 1.82 +H4R C33 C34 O35 118.251 3.00 +H4R C32 C33 C34 114.708 3.00 +H4R C32 C33 H11 109.109 1.50 +H4R C32 C33 H12 109.109 1.50 +H4R C34 C33 H11 108.472 1.50 +H4R C34 C33 H12 108.472 1.50 +H4R H11 C33 H12 107.541 1.92 +H4R C31 C32 C33 111.635 1.76 +H4R C31 C32 H13 108.982 1.50 +H4R C31 C32 H14 108.982 1.50 +H4R C33 C32 H13 109.424 1.50 +H4R C33 C32 H14 109.424 1.50 +H4R H13 C32 H14 107.807 1.50 +H4R N27 C31 C32 114.653 3.00 +H4R N27 C31 H15 108.888 1.50 +H4R N27 C31 H16 108.888 1.50 +H4R C32 C31 H15 109.141 1.50 +H4R C32 C31 H16 109.141 1.50 +H4R H15 C31 H16 107.891 3.00 +H4R C26 N27 C28 107.965 3.00 +H4R C26 N27 C31 114.215 3.00 +H4R C28 N27 C31 114.215 3.00 +H4R C24 C26 N27 103.085 1.50 +H4R C24 C26 H18 111.091 1.50 +H4R C24 C26 H19 111.091 1.50 +H4R N27 C26 H18 110.946 1.50 +H4R N27 C26 H19 110.946 1.50 +H4R H18 C26 H19 108.949 1.50 +H4R C23 C24 C25 59.920 1.50 +H4R C23 C24 C26 118.615 3.00 +H4R C23 C24 H20 118.975 2.40 +H4R C25 C24 C26 106.967 1.50 +H4R C25 C24 H20 121.364 3.00 +H4R C26 C24 H20 118.396 1.50 +H4R C25 C28 N27 103.085 1.50 +H4R C25 C28 H21 111.091 1.50 +H4R C25 C28 H22 111.091 1.50 +H4R N27 C28 H21 110.946 1.50 +H4R N27 C28 H22 110.946 1.50 +H4R H21 C28 H22 108.949 1.50 +H4R C23 C25 C24 59.920 1.50 +H4R C23 C25 C28 118.615 3.00 +H4R C23 C25 H23 118.975 2.40 +H4R C24 C25 C28 106.967 1.50 +H4R C24 C25 H23 121.364 3.00 +H4R C28 C25 H23 118.396 1.50 +H4R C22 C23 C24 117.597 2.43 +H4R C22 C23 C25 117.597 2.43 +H4R C22 C23 H24 115.707 1.50 +H4R C24 C23 C25 60.124 1.50 +H4R C24 C23 H24 116.679 3.00 +H4R C25 C23 H24 116.679 3.00 +H4R C7 C5 C6 120.698 1.50 +H4R C7 C5 C4 120.698 1.50 +H4R C6 C5 C4 118.605 1.50 +H4R C5 C6 C1 120.776 1.50 +H4R C5 C6 H25 119.573 1.50 +H4R C1 C6 H25 119.651 1.50 +H4R C8 C7 O11 109.142 1.50 +H4R C8 C7 C5 134.226 1.50 +H4R O11 C7 C5 116.632 1.50 +H4R N10 O11 C7 108.586 1.50 +H4R C9 N10 O11 106.233 1.50 +H4R C12 C9 N10 120.860 3.00 +H4R C12 C9 C8 128.537 3.00 +H4R N10 C9 C8 110.603 1.50 +H4R C9 C8 C7 105.436 1.50 +H4R C9 C8 H26 127.039 1.50 +H4R C7 C8 H26 127.525 1.50 +H4R N13 C12 C9 112.300 1.50 +H4R N13 C12 H27 108.608 1.50 +H4R N13 C12 H28 108.608 1.50 +H4R C9 C12 H27 109.375 1.50 +H4R C9 C12 H28 109.375 1.50 +H4R H27 C12 H28 107.606 1.50 +H4R C17 N13 C14 107.141 1.50 +H4R C17 N13 C12 126.852 1.90 +H4R C14 N13 C12 126.007 1.50 +H4R C18 O20 H29 107.098 3.00 +H4R C17 N16 C15 106.214 1.50 loop_ _chem_comp_tor.comp_id @@ -292,40 +359,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -H4R const_51 C6 C1 C2 C21 180.000 10.0 2 -H4R const_13 C2 C1 C6 C5 0.000 10.0 2 -H4R sp2_sp3_23 O35 C34 C33 C32 -60.000 10.0 6 -H4R sp3_sp3_88 H13 C32 C33 C34 60.000 10.0 3 -H4R sp3_sp3_79 H15 C31 C32 C33 60.000 10.0 3 -H4R sp3_sp3_73 H15 C31 N27 C28 180.000 10.0 3 -H4R sp3_sp3_22 H18 C26 N27 C31 60.000 10.0 3 -H4R sp3_sp3_68 H22 C28 N27 C26 -60.000 10.0 3 -H4R sp3_sp3_30 C23 C24 C26 H19 60.000 10.0 3 -H4R sp3_sp3_6 C22 C23 C24 H20 180.000 10.0 3 -H4R const_31 C21 C2 C3 C4 180.000 10.0 2 -H4R sp3_sp3_64 C25 C28 N27 C26 180.000 10.0 3 -H4R sp3_sp3_49 H23 C25 C28 N27 60.000 10.0 3 -H4R sp3_sp3_16 H24 C23 C25 C28 60.000 10.0 3 -H4R const_19 C7 C5 C6 C1 180.000 10.0 2 -H4R sp2_sp2_4 C4 C5 C7 O11 180.000 5.0 2 -H4R sp2_sp2_2 C6 C5 C7 O11 0.000 5.0 2 -H4R const_36 C5 C7 C8 H26 0.000 10.0 2 -H4R sp3_sp3_54 H6 C18 O20 H29 -60.000 10.0 3 -H4R sp3_sp3_53 C17 C18 O20 H29 60.000 10.0 3 -H4R const_41 C8 C9 N10 O11 0.000 10.0 2 -H4R sp2_sp3_17 C8 C9 C12 N13 90.000 10.0 6 -H4R const_25 C2 C3 C4 C5 0.000 10.0 2 -H4R sp2_sp3_11 C14 N13 C12 C9 90.000 10.0 6 -H4R const_22 C3 C4 C5 C7 180.000 10.0 2 -H4R sp2_sp3_7 C17 N13 C12 H27 150.000 10.0 6 -H4R const_sp2_sp2_1 N13 C14 C15 N16 0.000 5.0 2 -H4R const_sp2_sp2_5 C14 C15 N16 C17 0.000 5.0 2 -H4R sp3_sp3_55 O20 C18 C19 H7 180.000 10.0 3 -H4R sp3_sp3_58 C17 C18 C19 H7 60.000 10.0 3 -H4R sp2_sp3_4 N13 C17 C18 O20 -30.000 10.0 6 -H4R sp3_sp3_66 H21 C28 N27 C26 60.000 10.0 3 -H4R const_12 C18 C17 N13 C12 0.000 10.0 2 -H4R const_sp2_sp2_8 C18 C17 N16 C15 180.000 5.0 2 +H4R const_0 C6 C1 C2 C21 180.000 0.0 1 +H4R const_1 C2 C1 C6 C5 0.000 0.0 1 +H4R sp2_sp3_1 O36 C34 C33 C32 120.000 20.0 6 +H4R sp3_sp3_1 C31 C32 C33 C34 180.000 10.0 3 +H4R sp3_sp3_2 N27 C31 C32 C33 180.000 10.0 3 +H4R sp3_sp3_3 C32 C31 N27 C26 -60.000 10.0 3 +H4R sp3_sp3_4 C24 C26 N27 C31 180.000 10.0 3 +H4R sp3_sp3_5 C25 C28 N27 C31 -60.000 10.0 3 +H4R sp3_sp3_6 C23 C24 C26 N27 180.000 10.0 3 +H4R sp3_sp3_7 C22 C23 C24 C25 -60.000 10.0 3 +H4R const_2 C21 C2 C3 C4 180.000 0.0 1 +H4R sp3_sp3_8 C23 C25 C28 N27 180.000 10.0 3 +H4R sp3_sp3_9 C22 C23 C25 C24 -60.000 10.0 3 +H4R const_3 C7 C5 C6 C1 180.000 0.0 1 +H4R sp2_sp2_1 C6 C5 C7 C8 180.000 5.0 2 +H4R const_4 C8 C7 O11 N10 0.000 0.0 1 +H4R const_5 O11 C7 C8 C9 0.000 0.0 1 +H4R const_6 C9 N10 O11 C7 0.000 0.0 1 +H4R const_7 C12 C9 N10 O11 180.000 0.0 1 +H4R const_8 C7 C8 C9 C12 180.000 0.0 1 +H4R sp2_sp3_2 N10 C9 C12 N13 -90.000 20.0 6 +H4R const_9 C2 C3 C4 C5 0.000 0.0 1 +H4R sp2_sp3_3 C17 N13 C12 C9 -90.000 20.0 6 +H4R const_10 C3 C4 C5 C7 180.000 0.0 1 +H4R const_11 C15 C14 N13 C12 180.000 0.0 1 +H4R const_12 N13 C14 C15 N16 0.000 0.0 1 +H4R const_13 C14 C15 N16 C17 0.000 0.0 1 +H4R sp3_sp3_10 C19 C18 O20 H29 180.000 10.0 3 +H4R sp3_sp3_11 O20 C18 C19 H7 180.000 10.0 3 +H4R sp2_sp3_4 N16 C17 C18 O20 150.000 20.0 6 +H4R const_14 C18 C17 N13 C12 0.000 0.0 1 +H4R const_15 C18 C17 N16 C15 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -336,33 +401,33 @@ _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign H4R chir_1 C18 O20 C17 C19 positive -H4R chir_2 N27 C26 C28 C31 negative -H4R chir_3 C24 C26 C25 C23 negative -H4R chir_4 C25 C28 C24 C23 positive -H4R chir_5 C23 C22 C24 C25 positive +H4R chir_2 C24 C26 C25 C23 negative +H4R chir_3 C25 C28 C24 C23 positive +H4R chir_4 C23 C22 C24 C25 both +H4R chir_5 N27 C26 C28 C31 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -H4R plan-1 C1 0.020 -H4R plan-1 C2 0.020 +H4R plan-1 C1 0.020 +H4R plan-1 C2 0.020 H4R plan-1 C21 0.020 -H4R plan-1 C3 0.020 -H4R plan-1 C4 0.020 -H4R plan-1 C5 0.020 -H4R plan-1 C6 0.020 -H4R plan-1 C7 0.020 -H4R plan-1 H1 0.020 -H4R plan-1 H2 0.020 +H4R plan-1 C3 0.020 +H4R plan-1 C4 0.020 +H4R plan-1 C5 0.020 +H4R plan-1 C6 0.020 +H4R plan-1 C7 0.020 +H4R plan-1 H1 0.020 +H4R plan-1 H2 0.020 H4R plan-1 H25 0.020 -H4R plan-1 H3 0.020 +H4R plan-1 H3 0.020 H4R plan-2 C12 0.020 -H4R plan-2 C5 0.020 -H4R plan-2 C7 0.020 -H4R plan-2 C8 0.020 -H4R plan-2 C9 0.020 +H4R plan-2 C5 0.020 +H4R plan-2 C7 0.020 +H4R plan-2 C8 0.020 +H4R plan-2 C9 0.020 H4R plan-2 H26 0.020 H4R plan-2 N10 0.020 H4R plan-2 O11 0.020 @@ -371,8 +436,8 @@ H4R plan-3 C14 0.020 H4R plan-3 C15 0.020 H4R plan-3 C17 0.020 H4R plan-3 C18 0.020 -H4R plan-3 H4 0.020 -H4R plan-3 H5 0.020 +H4R plan-3 H4 0.020 +H4R plan-3 H5 0.020 H4R plan-3 N13 0.020 H4R plan-3 N16 0.020 H4R plan-4 C33 0.020 @@ -380,25 +445,55 @@ H4R plan-4 C34 0.020 H4R plan-4 O35 0.020 H4R plan-4 O36 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +H4R ring-1 C1 YES +H4R ring-1 C2 YES +H4R ring-1 C3 YES +H4R ring-1 C4 YES +H4R ring-1 C5 YES +H4R ring-1 C6 YES +H4R ring-2 N27 NO +H4R ring-2 C26 NO +H4R ring-2 C24 NO +H4R ring-2 C28 NO +H4R ring-2 C25 NO +H4R ring-3 C24 NO +H4R ring-3 C25 NO +H4R ring-3 C23 NO +H4R ring-4 C7 YES +H4R ring-4 O11 YES +H4R ring-4 N10 YES +H4R ring-4 C9 YES +H4R ring-4 C8 YES +H4R ring-5 C14 YES +H4R ring-5 C15 YES +H4R ring-5 C17 YES +H4R ring-5 N13 YES +H4R ring-5 N16 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -H4R InChI InChI 1.03 InChI=1S/C26H28N4O4/c1-17(31)26-27-10-12-30(26)14-20-13-24(34-28-20)19-7-4-18(5-8-19)6-9-21-22-15-29(16-23(21)22)11-2-3-25(32)33/h4-5,7-8,10,12-13,17,21-23,31H,2-3,11,14-16H2,1H3,(H,32,33)/t17-,21-,22-,23+/m0/s1 -H4R InChIKey InChI 1.03 PULUMLQUYYSBOR-KEIZBESESA-N -H4R SMILES_CANONICAL CACTVS 3.385 C[C@H](O)c1nccn1Cc2cc(on2)c3ccc(cc3)C#CC4[C@H]5CN(CCCC(O)=O)C[C@@H]45 -H4R SMILES CACTVS 3.385 C[CH](O)c1nccn1Cc2cc(on2)c3ccc(cc3)C#CC4[CH]5CN(CCCC(O)=O)C[CH]45 -H4R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@@H](c1nccn1Cc2cc(on2)c3ccc(cc3)C#CC4[C@H]5[C@@H]4CN(C5)CCCC(=O)O)O -H4R SMILES "OpenEye OEToolkits" 2.0.7 CC(c1nccn1Cc2cc(on2)c3ccc(cc3)C#CC4C5C4CN(C5)CCCC(=O)O)O +H4R InChI InChI 1.03 "InChI=1S/C26H28N4O4/c1-17(31)26-27-10-12-30(26)14-20-13-24(34-28-20)19-7-4-18(5-8-19)6-9-21-22-15-29(16-23(21)22)11-2-3-25(32)33/h4-5,7-8,10,12-13,17,21-23,31H,2-3,11,14-16H2,1H3,(H,32,33)/t17-,21-,22-,23+/m0/s1" +H4R InChIKey InChI 1.03 PULUMLQUYYSBOR-KEIZBESESA-N +H4R SMILES_CANONICAL CACTVS 3.385 "C[C@H](O)c1nccn1Cc2cc(on2)c3ccc(cc3)C#CC4[C@H]5CN(CCCC(O)=O)C[C@@H]45" +H4R SMILES CACTVS 3.385 "C[CH](O)c1nccn1Cc2cc(on2)c3ccc(cc3)C#CC4[CH]5CN(CCCC(O)=O)C[CH]45" +H4R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1nccn1Cc2cc(on2)c3ccc(cc3)C#CC4[C@H]5[C@@H]4CN(C5)CCCC(=O)O)O" +H4R SMILES "OpenEye OEToolkits" 2.0.7 "CC(c1nccn1Cc2cc(on2)c3ccc(cc3)C#CC4C5C4CN(C5)CCCC(=O)O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -H4R acedrg 243 "dictionary generator" -H4R acedrg_database 11 "data source" -H4R rdkit 2017.03.2 "Chemoinformatics tool" -H4R refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H4R acedrg 326 "dictionary generator" +H4R acedrg_database 12 "data source" +H4R rdkit 2023.03.3 "Chemoinformatics tool" +H4R servalcat 0.4.120 'optimization tool' diff --git a/h/H5K.cif b/h/H5K.cif index 139a6ddcc..bbfacf1c1 100644 --- a/h/H5K.cif +++ b/h/H5K.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,101 +7,143 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -H5K H5K "6-{[(5-cyanopyrazin-2-yl)carbamoyl]amino}naphthalene-2-carboxylic acid" NON-POLYMER 35 25 . -# +H5K H5K "6-{[(5-cyanopyrazin-2-yl)carbamoyl]amino}naphthalene-2-carboxylic acid" NON-POLYMER 35 25 . + data_comp_H5K -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -H5K N5 N NSP 0 10.426 -5.671 13.501 -H5K C13 C CSP 0 11.230 -5.133 12.882 -H5K C11 C CR6 0 12.229 -4.406 12.122 -H5K N3 N NRD6 0 11.788 -3.771 11.036 -H5K C10 C CR16 0 12.676 -3.085 10.302 -H5K C12 C CR16 0 13.563 -4.363 12.489 -H5K N4 N NRD6 0 14.465 -3.683 11.770 -H5K C9 C CR6 0 14.036 -3.038 10.668 -H5K N2 N NH1 0 14.990 -2.325 9.919 -H5K C8 C C 0 16.363 -2.457 9.845 -H5K O3 O O 0 17.073 -1.498 10.123 -H5K N1 N NH1 0 16.839 -3.684 9.452 -H5K C7 C CR6 0 18.185 -4.094 9.426 -H5K C6 C CR16 0 19.106 -3.486 8.598 -H5K C14 C CR16 0 18.597 -5.162 10.277 -H5K C15 C CR16 0 19.900 -5.584 10.275 -H5K C16 C CR66 0 20.866 -4.978 9.436 -H5K C5 C CR66 0 20.462 -3.911 8.583 -H5K C4 C CR16 0 21.429 -3.303 7.741 -H5K C3 C CR16 0 22.730 -3.725 7.740 -H5K C17 C CR16 0 22.226 -5.394 9.411 -H5K C2 C CR6 0 23.144 -4.789 8.587 -H5K C1 C C 0 24.570 -5.251 8.584 -H5K O2 O O 0 25.097 -5.502 7.486 -H5K O1 O OC -1 25.148 -5.357 9.681 -H5K H7 H H 0 12.378 -2.633 9.533 -H5K H8 H H 0 13.851 -4.820 13.262 -H5K H6 H H 0 14.667 -1.679 9.404 -H5K H5 H H 0 16.246 -4.277 9.188 -H5K H4 H H 0 18.835 -2.783 8.038 -H5K H9 H H 0 17.974 -5.577 10.841 -H5K H10 H H 0 20.159 -6.291 10.843 -H5K H3 H H 0 21.169 -2.595 7.173 -H5K H2 H H 0 23.357 -3.307 7.172 -H5K H11 H H 0 22.500 -6.099 9.973 +H5K N5 N5 N NSP 0 10.792 -5.723 13.704 +H5K C13 C13 C CSP 0 11.475 -5.136 12.999 +H5K C11 C11 C CR6 0 12.340 -4.392 12.103 +H5K N3 N3 N N20 0 11.770 -3.404 11.400 +H5K C10 C10 C CR16 0 12.562 -2.722 10.580 +H5K C12 C12 C CR16 0 13.684 -4.701 11.995 +H5K N4 N4 N N20 0 14.476 -4.015 11.171 +H5K C9 C9 C CR6 0 13.930 -3.028 10.458 +H5K N2 N2 N NH1 0 14.819 -2.343 9.612 +H5K C8 C8 C C 0 16.169 -2.449 9.280 +H5K O3 O3 O O 0 16.617 -1.624 8.491 +H5K N1 N1 N NH1 0 16.898 -3.481 9.842 +H5K C7 C7 C CR6 0 18.239 -3.917 9.690 +H5K C6 C6 C CR16 0 19.174 -3.330 8.859 +H5K C14 C14 C CR16 0 18.637 -5.052 10.457 +H5K C15 C15 C CR16 0 19.906 -5.544 10.375 +H5K C16 C16 C CR66 0 20.868 -4.952 9.530 +H5K C5 C5 C CR66 0 20.493 -3.829 8.763 +H5K C4 C4 C CR16 0 21.453 -3.231 7.915 +H5K C3 C3 C CR16 0 22.721 -3.723 7.833 +H5K C17 C17 C CR16 0 22.192 -5.442 9.426 +H5K C2 C2 C CR6 0 23.115 -4.852 8.598 +H5K C1 C1 C C 0 24.530 -5.397 8.503 +H5K O2 O2 O O 0 25.349 -4.830 7.733 +H5K O1 O1 O OC -1 24.847 -6.401 9.195 +H5K H7 H7 H H 0 12.202 -2.023 10.069 +H5K H8 H8 H H 0 14.049 -5.405 12.507 +H5K H6 H6 H H 0 14.435 -1.676 9.177 +H5K H5 H5 H H 0 16.440 -3.960 10.410 +H5K H4 H4 H H 0 18.933 -2.579 8.342 +H5K H9 H9 H H 0 18.015 -5.469 11.030 +H5K H10 H10 H H 0 20.144 -6.295 10.892 +H5K H3 H3 H H 0 21.211 -2.480 7.398 +H5K H2 H2 H H 0 23.340 -3.306 7.261 +H5K H11 H11 H H 0 22.438 -6.189 9.937 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +H5K N5 N(CC[6a]) +H5K C13 C(C[6a]C[6a]N[6a])(N) +H5K C11 C[6a](C[6a]N[6a]H)(N[6a]C[6a])(CN){1|C<3>,1|H<1>} +H5K N3 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|H<1>,1|N<2>,1|N<3>} +H5K C10 C[6a](C[6a]N[6a]N)(N[6a]C[6a])(H){1|C<2>,1|C<3>} +H5K C12 C[6a](C[6a]N[6a]C)(N[6a]C[6a])(H){1|C<3>,1|N<3>} +H5K N4 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<2>,1|H<1>,1|N<2>} +H5K C9 C[6a](C[6a]N[6a]H)(N[6a]C[6a])(NCH){1|C<3>,1|H<1>} +H5K N2 N(C[6a]C[6a]N[6a])(CNO)(H) +H5K C8 C(NC[6a]H)2(O) +H5K O3 O(CNN) +H5K N1 N(C[6a]C[6a]2)(CNO)(H) +H5K C7 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(NCH){1|H<1>,2|C<3>} +H5K C6 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(H){2|H<1>,3|C<3>} +H5K C14 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +H5K C15 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +H5K C16 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,3|H<1>} +H5K C5 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{1|N<3>,2|C<3>,3|H<1>} +H5K C4 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +H5K C3 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +H5K C17 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +H5K C2 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(COO){1|H<1>,2|C<3>} +H5K C1 C(C[6a]C[6a]2)(O)2 +H5K O2 O(CC[6a]O) +H5K O1 O(CC[6a]O) +H5K H7 H(C[6a]C[6a]N[6a]) +H5K H8 H(C[6a]C[6a]N[6a]) +H5K H6 H(NC[6a]C) +H5K H5 H(NC[6a]C) +H5K H4 H(C[6a]C[6a,6a]C[6a]) +H5K H9 H(C[6a]C[6a]2) +H5K H10 H(C[6a]C[6a,6a]C[6a]) +H5K H3 H(C[6a]C[6a,6a]C[6a]) +H5K H2 H(C[6a]C[6a]2) +H5K H11 H(C[6a]C[6a,6a]C[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -H5K C4 C3 DOUBLE y 1.364 0.0100 1.364 0.0100 -H5K C5 C4 SINGLE y 1.415 0.0105 1.415 0.0105 -H5K C3 C2 SINGLE y 1.419 0.0100 1.419 0.0100 -H5K C1 O2 DOUBLE n 1.244 0.0200 1.244 0.0200 -H5K C8 O3 DOUBLE n 1.225 0.0102 1.225 0.0102 -H5K C2 C1 SINGLE n 1.498 0.0200 1.498 0.0200 -H5K C17 C2 DOUBLE y 1.371 0.0100 1.371 0.0100 -H5K C6 C5 DOUBLE y 1.418 0.0100 1.418 0.0100 -H5K C7 C6 SINGLE y 1.374 0.0150 1.374 0.0150 -H5K C16 C5 SINGLE y 1.417 0.0100 1.417 0.0100 -H5K C1 O1 SINGLE n 1.244 0.0200 1.244 0.0200 -H5K N2 C8 SINGLE n 1.380 0.0100 1.380 0.0100 -H5K C8 N1 SINGLE n 1.371 0.0114 1.371 0.0114 -H5K C9 N2 SINGLE n 1.404 0.0136 1.404 0.0136 -H5K C16 C17 SINGLE y 1.417 0.0129 1.417 0.0129 -H5K N1 C7 SINGLE n 1.406 0.0126 1.406 0.0126 -H5K C7 C14 DOUBLE y 1.419 0.0168 1.419 0.0168 -H5K C15 C16 DOUBLE y 1.412 0.0100 1.412 0.0100 -H5K C10 C9 DOUBLE y 1.405 0.0124 1.405 0.0124 -H5K N4 C9 SINGLE y 1.335 0.0160 1.335 0.0160 -H5K C14 C15 SINGLE y 1.363 0.0142 1.363 0.0142 -H5K N3 C10 SINGLE y 1.334 0.0134 1.334 0.0134 -H5K C12 N4 DOUBLE y 1.334 0.0106 1.334 0.0106 -H5K C11 N3 DOUBLE y 1.324 0.0159 1.324 0.0159 -H5K C11 C12 SINGLE y 1.379 0.0115 1.379 0.0115 -H5K C13 C11 SINGLE n 1.450 0.0100 1.450 0.0100 -H5K N5 C13 TRIPLE n 1.149 0.0200 1.149 0.0200 -H5K C10 H7 SINGLE n 1.082 0.0130 0.940 0.0115 -H5K C12 H8 SINGLE n 1.082 0.0130 0.942 0.0200 -H5K N2 H6 SINGLE n 1.016 0.0100 0.887 0.0200 -H5K N1 H5 SINGLE n 1.016 0.0100 0.879 0.0200 -H5K C6 H4 SINGLE n 1.082 0.0130 0.938 0.0165 -H5K C14 H9 SINGLE n 1.082 0.0130 0.938 0.0125 -H5K C15 H10 SINGLE n 1.082 0.0130 0.943 0.0128 -H5K C4 H3 SINGLE n 1.082 0.0130 0.944 0.0160 -H5K C3 H2 SINGLE n 1.082 0.0130 0.944 0.0200 -H5K C17 H11 SINGLE n 1.082 0.0130 0.942 0.0163 +H5K C4 C3 DOUBLE y 1.363 0.0100 1.363 0.0100 +H5K C5 C4 SINGLE y 1.415 0.0121 1.415 0.0121 +H5K C3 C2 SINGLE y 1.416 0.0102 1.416 0.0102 +H5K C1 O2 DOUBLE n 1.255 0.0175 1.255 0.0175 +H5K C8 O3 DOUBLE n 1.225 0.0119 1.225 0.0119 +H5K C2 C1 SINGLE n 1.509 0.0115 1.509 0.0115 +H5K C17 C2 DOUBLE y 1.369 0.0100 1.369 0.0100 +H5K C6 C5 DOUBLE y 1.413 0.0100 1.413 0.0100 +H5K C7 C6 SINGLE y 1.374 0.0140 1.374 0.0140 +H5K C16 C5 SINGLE y 1.414 0.0140 1.414 0.0140 +H5K C1 O1 SINGLE n 1.255 0.0175 1.255 0.0175 +H5K N2 C8 SINGLE n 1.382 0.0128 1.382 0.0128 +H5K C8 N1 SINGLE n 1.370 0.0123 1.370 0.0123 +H5K C9 N2 SINGLE n 1.401 0.0100 1.401 0.0100 +H5K C16 C17 SINGLE y 1.416 0.0100 1.416 0.0100 +H5K N1 C7 SINGLE n 1.405 0.0118 1.405 0.0118 +H5K C7 C14 DOUBLE y 1.416 0.0168 1.416 0.0168 +H5K C15 C16 DOUBLE y 1.412 0.0100 1.412 0.0100 +H5K C10 C9 DOUBLE y 1.404 0.0100 1.404 0.0100 +H5K N4 C9 SINGLE y 1.333 0.0100 1.333 0.0100 +H5K C14 C15 SINGLE y 1.363 0.0113 1.363 0.0113 +H5K N3 C10 SINGLE y 1.328 0.0100 1.328 0.0100 +H5K C12 N4 DOUBLE y 1.334 0.0106 1.334 0.0106 +H5K C11 N3 DOUBLE y 1.341 0.0100 1.341 0.0100 +H5K C11 C12 SINGLE y 1.385 0.0100 1.385 0.0100 +H5K C13 C11 SINGLE n 1.451 0.0100 1.451 0.0100 +H5K N5 C13 TRIPLE n 1.143 0.0100 1.143 0.0100 +H5K C10 H7 SINGLE n 1.085 0.0150 0.938 0.0150 +H5K C12 H8 SINGLE n 1.085 0.0150 0.944 0.0200 +H5K N2 H6 SINGLE n 1.013 0.0120 0.881 0.0200 +H5K N1 H5 SINGLE n 1.013 0.0120 0.874 0.0200 +H5K C6 H4 SINGLE n 1.085 0.0150 0.945 0.0135 +H5K C14 H9 SINGLE n 1.085 0.0150 0.943 0.0100 +H5K C15 H10 SINGLE n 1.085 0.0150 0.942 0.0145 +H5K C4 H3 SINGLE n 1.085 0.0150 0.944 0.0171 +H5K C3 H2 SINGLE n 1.085 0.0150 0.940 0.0163 +H5K C17 H11 SINGLE n 1.085 0.0150 0.939 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -110,63 +151,64 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -H5K C11 C13 N5 177.968 1.50 -H5K N3 C11 C12 121.374 1.50 -H5K N3 C11 C13 115.960 1.50 -H5K C12 C11 C13 122.666 1.50 -H5K C10 N3 C11 117.909 1.50 -H5K C9 C10 N3 121.142 1.50 -H5K C9 C10 H7 120.043 1.50 -H5K N3 C10 H7 118.815 1.50 -H5K N4 C12 C11 121.347 1.50 -H5K N4 C12 H8 118.837 1.50 -H5K C11 C12 H8 119.816 1.50 -H5K C9 N4 C12 117.424 1.50 -H5K N2 C9 C10 122.926 3.00 -H5K N2 C9 N4 116.269 2.68 -H5K C10 C9 N4 120.804 1.50 -H5K C8 N2 C9 130.315 1.50 -H5K C8 N2 H6 113.872 2.42 -H5K C9 N2 H6 115.813 1.88 -H5K O3 C8 N2 119.569 1.56 -H5K O3 C8 N1 124.116 1.50 -H5K N2 C8 N1 116.314 1.50 -H5K C8 N1 C7 126.436 2.10 -H5K C8 N1 H5 116.993 1.80 -H5K C7 N1 H5 116.571 2.05 -H5K C6 C7 N1 121.391 2.44 -H5K C6 C7 C14 119.995 1.50 -H5K N1 C7 C14 118.615 3.00 -H5K C5 C6 C7 120.760 1.50 -H5K C5 C6 H4 119.546 1.50 -H5K C7 C6 H4 119.694 1.50 -H5K C7 C14 C15 120.425 1.50 -H5K C7 C14 H9 119.828 1.50 -H5K C15 C14 H9 119.747 1.50 -H5K C16 C15 C14 121.002 1.50 -H5K C16 C15 H10 119.518 1.50 -H5K C14 C15 H10 119.480 1.50 -H5K C5 C16 C17 118.641 1.50 -H5K C5 C16 C15 118.721 1.50 -H5K C17 C16 C15 122.638 1.50 -H5K C4 C5 C6 122.070 1.50 -H5K C4 C5 C16 118.833 1.50 -H5K C6 C5 C16 119.098 1.50 -H5K C3 C4 C5 120.963 1.50 -H5K C3 C4 H3 119.606 1.50 -H5K C5 C4 H3 119.430 1.50 -H5K C4 C3 C2 120.593 1.50 -H5K C4 C3 H2 119.655 1.50 -H5K C2 C3 H2 119.752 1.50 -H5K C2 C17 C16 121.356 1.50 -H5K C2 C17 H11 119.493 1.50 -H5K C16 C17 H11 119.152 1.50 -H5K C3 C2 C1 120.409 1.50 -H5K C3 C2 C17 119.614 1.50 -H5K C1 C2 C17 119.977 1.50 -H5K O2 C1 C2 117.827 1.50 -H5K O2 C1 O1 124.345 1.50 -H5K C2 C1 O1 117.827 1.50 +H5K C11 C13 N5 180.000 3.00 +H5K N3 C11 C12 122.970 1.50 +H5K N3 C11 C13 116.440 1.50 +H5K C12 C11 C13 120.591 1.50 +H5K C10 N3 C11 116.668 2.25 +H5K C9 C10 N3 120.873 1.50 +H5K C9 C10 H7 119.503 1.50 +H5K N3 C10 H7 119.624 1.50 +H5K N4 C12 C11 121.144 1.50 +H5K N4 C12 H8 119.072 1.50 +H5K C11 C12 H8 119.784 1.50 +H5K C9 N4 C12 117.499 2.11 +H5K N2 C9 C10 124.628 1.50 +H5K N2 C9 N4 114.525 3.00 +H5K C10 C9 N4 120.846 1.50 +H5K C8 N2 C9 129.766 3.00 +H5K C8 N2 H6 114.139 3.00 +H5K C9 N2 H6 116.095 3.00 +H5K O3 C8 N2 119.550 2.73 +H5K O3 C8 N1 124.153 1.50 +H5K N2 C8 N1 116.297 1.50 +H5K C8 N1 C7 126.409 3.00 +H5K C8 N1 H5 116.993 3.00 +H5K C7 N1 H5 116.597 3.00 +H5K C6 C7 N1 121.736 3.00 +H5K C6 C7 C14 119.450 1.50 +H5K N1 C7 C14 118.814 3.00 +H5K C5 C6 C7 120.796 1.92 +H5K C5 C6 H4 119.601 1.50 +H5K C7 C6 H4 119.603 1.50 +H5K C7 C14 C15 120.565 1.50 +H5K C7 C14 H9 119.533 3.00 +H5K C15 C14 H9 119.902 1.50 +H5K C16 C15 C14 121.125 1.50 +H5K C16 C15 H10 119.480 1.50 +H5K C14 C15 H10 119.395 1.50 +H5K C5 C16 C17 118.668 1.50 +H5K C5 C16 C15 118.796 1.50 +H5K C17 C16 C15 122.536 1.50 +H5K C4 C5 C6 121.872 1.50 +H5K C4 C5 C16 118.858 1.50 +H5K C6 C5 C16 119.269 1.50 +H5K C3 C4 C5 120.977 1.50 +H5K C3 C4 H3 119.594 1.50 +H5K C5 C4 H3 119.429 1.50 +H5K C4 C3 C2 120.594 1.50 +H5K C4 C3 H2 119.683 1.50 +H5K C2 C3 H2 119.722 1.50 +H5K C2 C17 C16 121.249 1.50 +H5K C2 C17 H11 119.535 1.50 +H5K C16 C17 H11 119.216 1.50 +H5K C3 C2 C1 120.375 1.50 +H5K C3 C2 C17 119.653 1.50 +H5K C1 C2 C17 119.972 1.50 +H5K O2 C1 C2 117.836 1.50 +H5K O2 C1 O1 124.328 2.43 +H5K C2 C1 O1 117.836 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -177,97 +219,129 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -H5K sp2_sp2_17 C6 C7 N1 C8 180.000 5.0 2 -H5K const_14 C5 C6 C7 N1 180.000 10.0 2 -H5K const_54 C15 C14 C7 N1 180.000 10.0 2 -H5K const_19 C4 C5 C6 C7 180.000 10.0 2 -H5K const_29 C7 C14 C15 C16 0.000 10.0 2 -H5K const_25 C14 C15 C16 C5 0.000 10.0 2 -H5K const_21 C17 C16 C5 C4 0.000 10.0 2 -H5K const_49 C5 C16 C17 C2 0.000 10.0 2 -H5K const_34 C3 C4 C5 C6 180.000 10.0 2 -H5K const_37 C2 C3 C4 C5 0.000 10.0 2 -H5K const_43 C1 C2 C3 C4 180.000 10.0 2 -H5K other_tor_1 N5 C13 C11 N3 90.000 10.0 1 -H5K const_46 C16 C17 C2 C1 180.000 10.0 2 -H5K sp2_sp2_1 O2 C1 C2 C3 180.000 5.0 2 -H5K const_sp2_sp2_2 C13 C11 N3 C10 180.000 5.0 2 -H5K const_59 C13 C11 C12 N4 180.000 10.0 2 -H5K const_sp2_sp2_3 C9 C10 N3 C11 0.000 5.0 2 -H5K const_sp2_sp2_6 N3 C10 C9 N2 180.000 5.0 2 -H5K const_11 C11 C12 N4 C9 0.000 10.0 2 -H5K const_10 N2 C9 N4 C12 180.000 10.0 2 -H5K sp2_sp2_13 C10 C9 N2 C8 180.000 5.0 2 -H5K sp2_sp2_7 O3 C8 N2 C9 0.000 5.0 2 -H5K sp2_sp2_11 O3 C8 N1 C7 0.000 5.0 2 +H5K sp2_sp2_1 C6 C7 N1 C8 180.000 5.0 2 +H5K const_0 C5 C6 C7 N1 180.000 0.0 1 +H5K const_1 C15 C14 C7 N1 180.000 0.0 1 +H5K const_2 C4 C5 C6 C7 180.000 0.0 1 +H5K const_3 C7 C14 C15 C16 0.000 0.0 1 +H5K const_4 C14 C15 C16 C5 0.000 0.0 1 +H5K const_5 C17 C16 C5 C4 0.000 0.0 1 +H5K const_6 C5 C16 C17 C2 0.000 0.0 1 +H5K const_7 C3 C4 C5 C6 180.000 0.0 1 +H5K const_8 C2 C3 C4 C5 0.000 0.0 1 +H5K const_9 C1 C2 C3 C4 180.000 0.0 1 +H5K const_10 C16 C17 C2 C1 180.000 0.0 1 +H5K sp2_sp2_2 O2 C1 C2 C3 180.000 5.0 2 +H5K const_11 C13 C11 N3 C10 180.000 0.0 1 +H5K const_12 C13 C11 C12 N4 180.000 0.0 1 +H5K const_13 C9 C10 N3 C11 0.000 0.0 1 +H5K const_14 N3 C10 C9 N2 180.000 0.0 1 +H5K const_15 C11 C12 N4 C9 0.000 0.0 1 +H5K const_16 N2 C9 N4 C12 180.000 0.0 1 +H5K sp2_sp2_3 C10 C9 N2 C8 180.000 5.0 2 +H5K sp2_sp2_4 O3 C8 N2 C9 0.000 5.0 2 +H5K sp2_sp2_5 O3 C8 N1 C7 0.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -H5K plan-1 C1 0.020 -H5K plan-1 C14 0.020 -H5K plan-1 C15 0.020 -H5K plan-1 C16 0.020 -H5K plan-1 C17 0.020 -H5K plan-1 C2 0.020 -H5K plan-1 C3 0.020 -H5K plan-1 C4 0.020 -H5K plan-1 C5 0.020 -H5K plan-1 C6 0.020 -H5K plan-1 C7 0.020 -H5K plan-1 H10 0.020 -H5K plan-1 H11 0.020 -H5K plan-1 H2 0.020 -H5K plan-1 H3 0.020 -H5K plan-1 H4 0.020 -H5K plan-1 H9 0.020 -H5K plan-1 N1 0.020 -H5K plan-2 C10 0.020 -H5K plan-2 C11 0.020 -H5K plan-2 C12 0.020 -H5K plan-2 C13 0.020 -H5K plan-2 C9 0.020 -H5K plan-2 H7 0.020 -H5K plan-2 H8 0.020 -H5K plan-2 N2 0.020 -H5K plan-2 N3 0.020 -H5K plan-2 N4 0.020 -H5K plan-3 C8 0.020 -H5K plan-3 C9 0.020 -H5K plan-3 H6 0.020 -H5K plan-3 N2 0.020 -H5K plan-4 C8 0.020 -H5K plan-4 N1 0.020 -H5K plan-4 N2 0.020 -H5K plan-4 O3 0.020 -H5K plan-5 C7 0.020 -H5K plan-5 C8 0.020 -H5K plan-5 H5 0.020 -H5K plan-5 N1 0.020 -H5K plan-6 C1 0.020 -H5K plan-6 C2 0.020 -H5K plan-6 O1 0.020 -H5K plan-6 O2 0.020 +H5K plan-1 C14 0.020 +H5K plan-1 C15 0.020 +H5K plan-1 C16 0.020 +H5K plan-1 C17 0.020 +H5K plan-1 C4 0.020 +H5K plan-1 C5 0.020 +H5K plan-1 C6 0.020 +H5K plan-1 C7 0.020 +H5K plan-1 H10 0.020 +H5K plan-1 H4 0.020 +H5K plan-1 H9 0.020 +H5K plan-1 N1 0.020 +H5K plan-2 C1 0.020 +H5K plan-2 C15 0.020 +H5K plan-2 C16 0.020 +H5K plan-2 C17 0.020 +H5K plan-2 C2 0.020 +H5K plan-2 C3 0.020 +H5K plan-2 C4 0.020 +H5K plan-2 C5 0.020 +H5K plan-2 C6 0.020 +H5K plan-2 H11 0.020 +H5K plan-2 H2 0.020 +H5K plan-2 H3 0.020 +H5K plan-3 C10 0.020 +H5K plan-3 C11 0.020 +H5K plan-3 C12 0.020 +H5K plan-3 C13 0.020 +H5K plan-3 C9 0.020 +H5K plan-3 H7 0.020 +H5K plan-3 H8 0.020 +H5K plan-3 N2 0.020 +H5K plan-3 N3 0.020 +H5K plan-3 N4 0.020 +H5K plan-4 C8 0.020 +H5K plan-4 C9 0.020 +H5K plan-4 H6 0.020 +H5K plan-4 N2 0.020 +H5K plan-5 C8 0.020 +H5K plan-5 N1 0.020 +H5K plan-5 N2 0.020 +H5K plan-5 O3 0.020 +H5K plan-6 C7 0.020 +H5K plan-6 C8 0.020 +H5K plan-6 H5 0.020 +H5K plan-6 N1 0.020 +H5K plan-7 C1 0.020 +H5K plan-7 C2 0.020 +H5K plan-7 O1 0.020 +H5K plan-7 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +H5K ring-1 C7 YES +H5K ring-1 C6 YES +H5K ring-1 C14 YES +H5K ring-1 C15 YES +H5K ring-1 C16 YES +H5K ring-1 C5 YES +H5K ring-2 C16 YES +H5K ring-2 C5 YES +H5K ring-2 C4 YES +H5K ring-2 C3 YES +H5K ring-2 C17 YES +H5K ring-2 C2 YES +H5K ring-3 C11 YES +H5K ring-3 N3 YES +H5K ring-3 C10 YES +H5K ring-3 C12 YES +H5K ring-3 N4 YES +H5K ring-3 C9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -H5K SMILES ACDLabs 12.01 O=C(Nc1ncc(nc1)C#N)Nc3cc2ccc(C(=O)O)cc2cc3 -H5K InChI InChI 1.03 InChI=1S/C17H11N5O3/c18-7-14-8-20-15(9-19-14)22-17(25)21-13-4-3-10-5-12(16(23)24)2-1-11(10)6-13/h1-6,8-9H,(H,23,24)(H2,20,21,22,25) -H5K InChIKey InChI 1.03 CACMTVGXYAZZNY-UHFFFAOYSA-N -H5K SMILES_CANONICAL CACTVS 3.370 OC(=O)c1ccc2cc(NC(=O)Nc3cnc(cn3)C#N)ccc2c1 -H5K SMILES CACTVS 3.370 OC(=O)c1ccc2cc(NC(=O)Nc3cnc(cn3)C#N)ccc2c1 -H5K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(cc2c1cc(cc2)NC(=O)Nc3cnc(cn3)C#N)C(=O)O -H5K SMILES "OpenEye OEToolkits" 1.7.6 c1cc(cc2c1cc(cc2)NC(=O)Nc3cnc(cn3)C#N)C(=O)O +H5K SMILES ACDLabs 12.01 "O=C(Nc1ncc(nc1)C#N)Nc3cc2ccc(C(=O)O)cc2cc3" +H5K InChI InChI 1.03 "InChI=1S/C17H11N5O3/c18-7-14-8-20-15(9-19-14)22-17(25)21-13-4-3-10-5-12(16(23)24)2-1-11(10)6-13/h1-6,8-9H,(H,23,24)(H2,20,21,22,25)" +H5K InChIKey InChI 1.03 CACMTVGXYAZZNY-UHFFFAOYSA-N +H5K SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1ccc2cc(NC(=O)Nc3cnc(cn3)C#N)ccc2c1" +H5K SMILES CACTVS 3.370 "OC(=O)c1ccc2cc(NC(=O)Nc3cnc(cn3)C#N)ccc2c1" +H5K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc2c1cc(cc2)NC(=O)Nc3cnc(cn3)C#N)C(=O)O" +H5K SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc2c1cc(cc2)NC(=O)Nc3cnc(cn3)C#N)C(=O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -H5K acedrg 243 "dictionary generator" -H5K acedrg_database 11 "data source" -H5K rdkit 2017.03.2 "Chemoinformatics tool" -H5K refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H5K acedrg 326 "dictionary generator" +H5K acedrg_database 12 "data source" +H5K rdkit 2023.03.3 "Chemoinformatics tool" +H5K servalcat 0.4.120 'optimization tool' diff --git a/h/H6D.cif b/h/H6D.cif index 2b5507b63..3c7498e91 100644 --- a/h/H6D.cif +++ b/h/H6D.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,94 +7,133 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -H6D H6D 4-[(R)-methylsulfinyl]-2-oxo-6-[3-(trifluoromethoxy)phenyl]-1,2-dihydropyridine-3-carbonitrile NON-POLYMER 32 23 . -# +H6D H6D "4-[(R)-methylsulfinyl]-2-oxo-6-[3-(trifluoromethoxy)phenyl]-1,2-dihydropyridine-3-carbonitrile" NON-POLYMER 32 23 . + data_comp_H6D -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -H6D C1 C CH3 0 24.720 38.241 -7.533 -H6D S2 S S3 0 24.172 37.583 -9.106 -H6D O3 O O 0 25.410 37.480 -9.954 -H6D C4 C CR6 0 23.797 35.908 -8.571 -H6D C5 C CR16 0 24.815 35.075 -8.104 -H6D C6 C CR6 0 24.549 33.799 -7.694 -H6D N7 N NR6 0 23.257 33.326 -7.738 -H6D C8 C CR6 0 22.188 34.083 -8.187 -H6D O9 O O 0 21.059 33.570 -8.192 -H6D C10 C CR6 0 22.471 35.430 -8.621 -H6D C11 C CSP 0 21.371 36.227 -9.089 -H6D N12 N NSP 0 20.518 36.888 -9.484 -H6D C13 C CR6 0 25.601 32.889 -7.190 -H6D C14 C CR16 0 25.726 31.591 -7.684 -H6D C15 C CR16 0 26.717 30.750 -7.203 -H6D C16 C CR16 0 27.602 31.183 -6.232 -H6D C17 C CR6 0 27.503 32.479 -5.733 -H6D C18 C CR16 0 26.495 33.320 -6.208 -H6D O19 O O2 0 28.458 32.804 -4.722 -H6D C20 C CT 0 28.833 34.070 -4.484 -H6D F21 F F 0 29.917 34.093 -3.735 -H6D F22 F F 0 27.907 34.739 -3.826 -H6D F23 F F 0 29.114 34.755 -5.577 -H6D H1 H H 0 24.459 37.639 -6.816 -H6D H1A H H 0 24.313 39.112 -7.388 -H6D H1B H H 0 25.688 38.334 -7.541 -H6D H5 H H 0 25.714 35.403 -8.071 -H6D HN7 H H 0 23.076 32.493 -7.469 -H6D H14 H H 0 25.132 31.283 -8.345 -H6D H15 H H 0 26.793 29.878 -7.542 -H6D H16 H H 0 28.272 30.604 -5.912 -H6D H18 H H 0 26.415 34.196 -5.874 +H6D C1 C1 C CH3 0 24.390 38.341 -7.387 +H6D S2 S2 S S3 0 24.131 37.675 -9.032 +H6D O3 O3 O O 0 25.479 37.682 -9.685 +H6D C4 C4 C CR6 0 23.793 35.956 -8.593 +H6D C5 C5 C CR16 0 24.806 35.136 -8.106 +H6D C6 C6 C CR6 0 24.563 33.787 -7.804 +H6D N7 N7 N NH1 0 23.276 33.316 -7.933 +H6D C8 C8 C CR6 0 22.218 34.064 -8.409 +H6D O9 O9 O O 0 21.107 33.538 -8.515 +H6D C10 C10 C CR6 0 22.495 35.436 -8.752 +H6D C11 C11 C CSP 0 21.410 36.233 -9.246 +H6D N12 N12 N NSP 0 20.545 36.869 -9.639 +H6D C13 C13 C CR6 0 25.606 32.882 -7.242 +H6D C14 C14 C CR16 0 25.572 31.508 -7.464 +H6D C15 C15 C CR16 0 26.535 30.676 -6.920 +H6D C16 C16 C CR16 0 27.523 31.180 -6.102 +H6D C17 C17 C CR6 0 27.557 32.537 -5.831 +H6D C18 C18 C CR16 0 26.596 33.382 -6.383 +H6D O19 O19 O O 0 28.640 32.929 -4.962 +H6D C20 C20 C CT 0 28.941 34.146 -4.496 +H6D F21 F21 F F 0 30.000 34.103 -3.714 +H6D F22 F22 F F 0 27.967 34.665 -3.774 +H6D F23 F23 F F 0 29.221 35.003 -5.458 +H6D H1 H1 H H 0 23.557 38.303 -6.894 +H6D H1A H1A H H 0 24.685 39.261 -7.461 +H6D H1B H1B H H 0 25.066 37.818 -6.931 +H6D H5 H5 H H 0 25.675 35.487 -8.017 +H6D HN7 HN7 H H 0 23.049 32.480 -7.737 +H6D H14 H14 H H 0 24.918 31.143 -8.031 +H6D H15 H15 H H 0 26.512 29.755 -7.103 +H6D H16 H16 H H 0 28.171 30.604 -5.727 +H6D H18 H18 H H 0 26.629 34.306 -6.195 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +H6D C1 C(SC[6a]O)(H)3 +H6D S2 S(C[6a]C[6a]2)(CH3)(O) +H6D O3 O(SC[6a]C) +H6D C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SCO){1|C<3>,1|N<3>,1|O<1>} +H6D C5 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]S)(H){1|C<2>,1|H<1>,3|C<3>} +H6D C6 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]H){1|O<1>,1|S<3>,2|H<1>,3|C<3>} +H6D N7 N[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(H){1|C<2>,1|H<1>,3|C<3>} +H6D C8 C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|S<3>,2|C<3>} +H6D O9 O(C[6a]C[6a]N[6a]) +H6D C10 C[6a](C[6a]C[6a]S)(C[6a]N[6a]O)(CN){1|C<3>,2|H<1>} +H6D C11 C(C[6a]C[6a]2)(N) +H6D N12 N(CC[6a]) +H6D C13 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)2{1|O<2>,3|C<3>,3|H<1>} +H6D C14 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|N<3>,2|C<3>,2|H<1>} +H6D C15 C[6a](C[6a]C[6a]H)2(H){1|O<2>,2|C<3>} +H6D C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +H6D C17 C[6a](C[6a]C[6a]H)2(OC){1|H<1>,2|C<3>} +H6D C18 C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(H){1|N<3>,2|C<3>,2|H<1>} +H6D O19 O(C[6a]C[6a]2)(CF3) +H6D C20 C(OC[6a])(F)3 +H6D F21 F(CFFO) +H6D F22 F(CFFO) +H6D F23 F(CFFO) +H6D H1 H(CHHS) +H6D H1A H(CHHS) +H6D H1B H(CHHS) +H6D H5 H(C[6a]C[6a]2) +H6D HN7 H(N[6a]C[6a]2) +H6D H14 H(C[6a]C[6a]2) +H6D H15 H(C[6a]C[6a]2) +H6D H16 H(C[6a]C[6a]2) +H6D H18 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -H6D C1 S2 SINGLE n 1.787 0.0199 1.787 0.0199 -H6D S2 O3 DOUBLE n 1.504 0.0156 1.504 0.0156 -H6D S2 C4 SINGLE n 1.797 0.0100 1.797 0.0100 -H6D C4 C5 SINGLE y 1.391 0.0102 1.391 0.0102 -H6D C4 C10 DOUBLE y 1.401 0.0143 1.401 0.0143 -H6D C5 C6 DOUBLE y 1.362 0.0100 1.362 0.0100 -H6D C6 N7 SINGLE y 1.371 0.0100 1.371 0.0100 -H6D C6 C13 SINGLE n 1.478 0.0100 1.478 0.0100 -H6D N7 C8 SINGLE y 1.381 0.0100 1.381 0.0100 -H6D C8 O9 DOUBLE n 1.239 0.0100 1.239 0.0100 -H6D C8 C10 SINGLE y 1.440 0.0100 1.440 0.0100 -H6D C10 C11 SINGLE n 1.436 0.0100 1.436 0.0100 -H6D C11 N12 TRIPLE n 1.149 0.0200 1.149 0.0200 -H6D C13 C14 DOUBLE y 1.391 0.0100 1.391 0.0100 -H6D C13 C18 SINGLE y 1.392 0.0100 1.392 0.0100 -H6D C14 C15 SINGLE y 1.384 0.0100 1.384 0.0100 -H6D C15 C16 DOUBLE y 1.380 0.0100 1.380 0.0100 -H6D C16 C17 SINGLE y 1.386 0.0109 1.386 0.0109 -H6D C17 C18 DOUBLE y 1.387 0.0100 1.387 0.0100 -H6D C17 O19 SINGLE n 1.421 0.0100 1.421 0.0100 -H6D O19 C20 SINGLE n 1.327 0.0168 1.327 0.0168 -H6D C20 F21 SINGLE n 1.318 0.0152 1.318 0.0152 -H6D C20 F22 SINGLE n 1.318 0.0152 1.318 0.0152 -H6D C20 F23 SINGLE n 1.318 0.0152 1.318 0.0152 -H6D C1 H1 SINGLE n 1.089 0.0100 0.972 0.0101 -H6D C1 H1A SINGLE n 1.089 0.0100 0.972 0.0101 -H6D C1 H1B SINGLE n 1.089 0.0100 0.972 0.0101 -H6D C5 H5 SINGLE n 1.082 0.0130 0.957 0.0178 -H6D N7 HN7 SINGLE n 1.016 0.0100 0.893 0.0200 -H6D C14 H14 SINGLE n 1.082 0.0130 0.941 0.0145 -H6D C15 H15 SINGLE n 1.082 0.0130 0.938 0.0149 -H6D C16 H16 SINGLE n 1.082 0.0130 0.942 0.0163 -H6D C18 H18 SINGLE n 1.082 0.0130 0.944 0.0200 +H6D C1 S2 SINGLE n 1.791 0.0100 1.791 0.0100 +H6D S2 O3 DOUBLE n 1.497 0.0129 1.497 0.0129 +H6D S2 C4 SINGLE n 1.802 0.0136 1.802 0.0136 +H6D C4 C5 SINGLE y 1.392 0.0114 1.392 0.0114 +H6D C4 C10 DOUBLE y 1.410 0.0130 1.410 0.0130 +H6D C5 C6 DOUBLE y 1.396 0.0134 1.396 0.0134 +H6D C6 N7 SINGLE y 1.371 0.0100 1.371 0.0100 +H6D C6 C13 SINGLE n 1.478 0.0100 1.478 0.0100 +H6D N7 C8 SINGLE y 1.379 0.0100 1.379 0.0100 +H6D C8 O9 DOUBLE n 1.234 0.0121 1.234 0.0121 +H6D C8 C10 SINGLE y 1.441 0.0101 1.441 0.0101 +H6D C10 C11 SINGLE n 1.434 0.0100 1.434 0.0100 +H6D C11 N12 TRIPLE n 1.143 0.0104 1.143 0.0104 +H6D C13 C14 DOUBLE y 1.389 0.0100 1.389 0.0100 +H6D C13 C18 SINGLE y 1.396 0.0100 1.396 0.0100 +H6D C14 C15 SINGLE y 1.385 0.0100 1.385 0.0100 +H6D C15 C16 DOUBLE y 1.380 0.0103 1.380 0.0103 +H6D C16 C17 SINGLE y 1.385 0.0121 1.385 0.0121 +H6D C17 C18 DOUBLE y 1.389 0.0100 1.389 0.0100 +H6D C17 O19 SINGLE n 1.423 0.0189 1.423 0.0189 +H6D O19 C20 SINGLE n 1.324 0.0200 1.324 0.0200 +H6D C20 F21 SINGLE n 1.318 0.0200 1.318 0.0200 +H6D C20 F22 SINGLE n 1.318 0.0200 1.318 0.0200 +H6D C20 F23 SINGLE n 1.318 0.0200 1.318 0.0200 +H6D C1 H1 SINGLE n 1.092 0.0100 0.969 0.0200 +H6D C1 H1A SINGLE n 1.092 0.0100 0.969 0.0200 +H6D C1 H1B SINGLE n 1.092 0.0100 0.969 0.0200 +H6D C5 H5 SINGLE n 1.085 0.0150 0.942 0.0153 +H6D N7 HN7 SINGLE n 1.013 0.0120 0.891 0.0200 +H6D C14 H14 SINGLE n 1.085 0.0150 0.940 0.0144 +H6D C15 H15 SINGLE n 1.085 0.0150 0.940 0.0147 +H6D C16 H16 SINGLE n 1.085 0.0150 0.945 0.0200 +H6D C18 H18 SINGLE n 1.085 0.0150 0.945 0.0165 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -103,59 +141,60 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -H6D S2 C1 H1 109.464 1.50 -H6D S2 C1 H1A 109.464 1.50 -H6D S2 C1 H1B 109.464 1.50 -H6D H1 C1 H1A 109.480 1.50 -H6D H1 C1 H1B 109.480 1.50 -H6D H1A C1 H1B 109.480 1.50 -H6D C1 S2 O3 105.595 1.50 -H6D C1 S2 C4 97.829 1.50 -H6D O3 S2 C4 105.957 1.50 -H6D S2 C4 C5 120.990 1.50 -H6D S2 C4 C10 119.445 2.66 -H6D C5 C4 C10 119.565 1.50 -H6D C4 C5 C6 119.944 1.81 -H6D C4 C5 H5 120.013 1.50 -H6D C6 C5 H5 120.043 1.50 -H6D C5 C6 N7 119.296 1.50 -H6D C5 C6 C13 123.142 1.50 -H6D N7 C6 C13 117.562 1.50 -H6D C6 N7 C8 123.186 1.50 -H6D C6 N7 HN7 119.868 1.54 -H6D C8 N7 HN7 116.946 1.78 -H6D N7 C8 O9 118.403 1.50 -H6D N7 C8 C10 117.880 2.25 -H6D O9 C8 C10 123.717 1.50 -H6D C4 C10 C8 120.130 1.50 -H6D C4 C10 C11 122.253 2.35 -H6D C8 C10 C11 117.616 1.50 -H6D C10 C11 N12 177.968 1.50 -H6D C6 C13 C14 120.909 1.50 -H6D C6 C13 C18 120.679 1.50 -H6D C14 C13 C18 118.419 1.50 -H6D C13 C14 C15 120.579 1.50 -H6D C13 C14 H14 119.699 1.50 -H6D C15 C14 H14 119.721 1.50 -H6D C14 C15 C16 120.621 1.50 -H6D C14 C15 H15 119.822 1.50 -H6D C16 C15 H15 119.557 1.50 -H6D C15 C16 C17 119.246 1.50 -H6D C15 C16 H16 120.412 1.50 -H6D C17 C16 H16 120.342 1.50 -H6D C16 C17 C18 120.602 1.50 -H6D C16 C17 O19 118.569 1.84 -H6D C18 C17 O19 120.829 3.00 -H6D C13 C18 C17 120.532 1.50 -H6D C13 C18 H18 119.701 1.50 -H6D C17 C18 H18 119.767 1.50 -H6D C17 O19 C20 117.389 1.50 -H6D O19 C20 F21 111.622 2.31 -H6D O19 C20 F22 111.622 2.31 -H6D O19 C20 F23 111.622 2.31 -H6D F21 C20 F22 107.218 1.66 -H6D F21 C20 F23 107.218 1.66 -H6D F22 C20 F23 107.218 1.66 +H6D S2 C1 H1 109.083 1.79 +H6D S2 C1 H1A 109.083 1.79 +H6D S2 C1 H1B 109.083 1.79 +H6D H1 C1 H1A 109.689 1.60 +H6D H1 C1 H1B 109.689 1.60 +H6D H1A C1 H1B 109.689 1.60 +H6D C1 S2 O3 105.574 1.54 +H6D C1 S2 C4 97.829 1.50 +H6D O3 S2 C4 105.957 2.13 +H6D S2 C4 C5 120.310 2.09 +H6D S2 C4 C10 119.838 3.00 +H6D C5 C4 C10 119.853 1.90 +H6D C4 C5 C6 120.227 3.00 +H6D C4 C5 H5 119.869 1.50 +H6D C6 C5 H5 119.904 1.50 +H6D C5 C6 N7 119.753 1.50 +H6D C5 C6 C13 122.637 1.50 +H6D N7 C6 C13 117.610 1.50 +H6D C6 N7 C8 123.756 1.50 +H6D C6 N7 HN7 121.002 2.36 +H6D C8 N7 HN7 115.242 3.00 +H6D N7 C8 O9 119.493 1.50 +H6D N7 C8 C10 116.333 1.50 +H6D O9 C8 C10 124.175 1.50 +H6D C4 C10 C8 120.079 3.00 +H6D C4 C10 C11 122.147 3.00 +H6D C8 C10 C11 117.774 2.05 +H6D C10 C11 N12 180.000 3.00 +H6D C6 C13 C14 120.649 1.50 +H6D C6 C13 C18 120.350 1.50 +H6D C14 C13 C18 119.001 1.50 +H6D C13 C14 C15 120.744 1.50 +H6D C13 C14 H14 119.614 1.50 +H6D C15 C14 H14 119.641 1.50 +H6D C14 C15 C16 120.990 1.50 +H6D C14 C15 H15 119.639 1.50 +H6D C16 C15 H15 119.371 1.50 +H6D C15 C16 C17 119.496 1.50 +H6D C15 C16 H16 120.313 1.50 +H6D C17 C16 H16 120.191 1.50 +H6D C16 C17 C18 120.071 1.50 +H6D C16 C17 O19 118.775 3.00 +H6D C18 C17 O19 121.154 3.00 +H6D C13 C18 C17 119.698 1.50 +H6D C13 C18 H18 120.147 1.50 +H6D C17 C18 H18 120.155 1.50 +H6D C17 O19 C20 118.213 3.00 +H6D O19 C20 F21 111.769 3.00 +H6D O19 C20 F22 111.769 3.00 +H6D O19 C20 F23 111.769 3.00 +H6D F21 C20 F22 107.026 3.00 +H6D F21 C20 F23 107.026 3.00 +H6D F22 C20 F23 107.026 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -166,24 +205,24 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -H6D sp3_sp3_1 H1 C1 S2 O3 180.000 10.0 3 -H6D const_23 C6 C13 C14 C15 180.000 10.0 2 -H6D const_47 C6 C13 C18 C17 180.000 10.0 2 -H6D const_25 C13 C14 C15 C16 0.000 10.0 2 -H6D const_29 C14 C15 C16 C17 0.000 10.0 2 -H6D const_34 C15 C16 C17 O19 180.000 10.0 2 -H6D const_39 O19 C17 C18 C13 180.000 10.0 2 -H6D sp2_sp2_5 C16 C17 O19 C20 180.000 5.0 2 -H6D sp3_sp3_7 F21 C20 O19 C17 180.000 10.0 3 -H6D sp2_sp3_1 C5 C4 S2 C1 150.000 10.0 6 -H6D const_sp2_sp2_3 S2 C4 C5 C6 180.000 5.0 2 -H6D const_44 C11 C10 C4 S2 0.000 10.0 2 -H6D const_sp2_sp2_5 C4 C5 C6 N7 0.000 5.0 2 -H6D sp2_sp2_1 C14 C13 C6 C5 180.000 5.0 2 -H6D const_sp2_sp2_9 C5 C6 N7 C8 0.000 5.0 2 -H6D const_15 O9 C8 N7 C6 180.000 10.0 2 -H6D const_20 C11 C10 C8 O9 0.000 10.0 2 -H6D other_tor_1 N12 C11 C10 C4 90.000 10.0 1 +H6D sp3_sp3_1 H1 C1 S2 O3 180.000 10.0 3 +H6D const_0 C6 C13 C14 C15 180.000 0.0 1 +H6D const_1 C6 C13 C18 C17 180.000 0.0 1 +H6D const_2 C13 C14 C15 C16 0.000 0.0 1 +H6D const_3 C14 C15 C16 C17 0.000 0.0 1 +H6D const_4 C15 C16 C17 O19 180.000 0.0 1 +H6D const_5 O19 C17 C18 C13 180.000 0.0 1 +H6D sp2_sp2_1 C16 C17 O19 C20 180.000 5.0 2 +H6D sp2_sp3_1 F21 C20 O19 C17 180.000 20.0 3 +H6D sp2_sp3_2 C5 C4 S2 C1 150.000 20.0 6 +H6D const_6 S2 C4 C5 C6 180.000 0.0 1 +H6D const_7 C11 C10 C4 S2 0.000 0.0 1 +H6D const_8 C4 C5 C6 N7 0.000 0.0 1 +H6D sp2_sp2_2 C14 C13 C6 C5 180.000 5.0 2 +H6D const_9 C5 C6 N7 C8 0.000 0.0 1 +H6D const_10 O9 C8 N7 C6 180.000 0.0 1 +H6D const_11 C11 C10 C8 O9 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -192,55 +231,77 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -H6D chir_1 S2 O3 C4 C1 negative +H6D chir_1 S2 O3 C4 C1 negative +H6D chir_2 C20 F21 F22 F23 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -H6D plan-1 C13 0.020 -H6D plan-1 C14 0.020 -H6D plan-1 C15 0.020 -H6D plan-1 C16 0.020 -H6D plan-1 C17 0.020 -H6D plan-1 C18 0.020 -H6D plan-1 C6 0.020 -H6D plan-1 H14 0.020 -H6D plan-1 H15 0.020 -H6D plan-1 H16 0.020 -H6D plan-1 H18 0.020 -H6D plan-1 O19 0.020 -H6D plan-2 C10 0.020 -H6D plan-2 C11 0.020 -H6D plan-2 C13 0.020 -H6D plan-2 C4 0.020 -H6D plan-2 C5 0.020 -H6D plan-2 C6 0.020 -H6D plan-2 C8 0.020 -H6D plan-2 H5 0.020 -H6D plan-2 HN7 0.020 -H6D plan-2 N7 0.020 -H6D plan-2 O9 0.020 -H6D plan-2 S2 0.020 +H6D plan-1 C13 0.020 +H6D plan-1 C14 0.020 +H6D plan-1 C15 0.020 +H6D plan-1 C16 0.020 +H6D plan-1 C17 0.020 +H6D plan-1 C18 0.020 +H6D plan-1 C6 0.020 +H6D plan-1 H14 0.020 +H6D plan-1 H15 0.020 +H6D plan-1 H16 0.020 +H6D plan-1 H18 0.020 +H6D plan-1 O19 0.020 +H6D plan-2 C10 0.020 +H6D plan-2 C11 0.020 +H6D plan-2 C13 0.020 +H6D plan-2 C4 0.020 +H6D plan-2 C5 0.020 +H6D plan-2 C6 0.020 +H6D plan-2 C8 0.020 +H6D plan-2 H5 0.020 +H6D plan-2 HN7 0.020 +H6D plan-2 N7 0.020 +H6D plan-2 O9 0.020 +H6D plan-2 S2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +H6D ring-1 C13 YES +H6D ring-1 C14 YES +H6D ring-1 C15 YES +H6D ring-1 C16 YES +H6D ring-1 C17 YES +H6D ring-1 C18 YES +H6D ring-2 C4 YES +H6D ring-2 C5 YES +H6D ring-2 C6 YES +H6D ring-2 N7 YES +H6D ring-2 C8 YES +H6D ring-2 C10 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -H6D SMILES ACDLabs 12.01 N#CC2=C(C=C(c1cccc(OC(F)(F)F)c1)NC2=O)S(=O)C -H6D InChI InChI 1.03 InChI=1S/C14H9F3N2O3S/c1-23(21)12-6-11(19-13(20)10(12)7-18)8-3-2-4-9(5-8)22-14(15,16)17/h2-6H,1H3,(H,19,20)/t23-/m1/s1 -H6D InChIKey InChI 1.03 LDLFTWUQLJNHAW-HSZRJFAPSA-N -H6D SMILES_CANONICAL CACTVS 3.385 C[S@@](=O)C1=C(C#N)C(=O)NC(=C1)c2cccc(OC(F)(F)F)c2 -H6D SMILES CACTVS 3.385 C[S](=O)C1=C(C#N)C(=O)NC(=C1)c2cccc(OC(F)(F)F)c2 -H6D SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C[S@@](=O)C1=C(C(=O)NC(=C1)c2cccc(c2)OC(F)(F)F)C#N -H6D SMILES "OpenEye OEToolkits" 1.7.6 CS(=O)C1=C(C(=O)NC(=C1)c2cccc(c2)OC(F)(F)F)C#N +H6D SMILES ACDLabs 12.01 "N#CC2=C(C=C(c1cccc(OC(F)(F)F)c1)NC2=O)S(=O)C" +H6D InChI InChI 1.03 "InChI=1S/C14H9F3N2O3S/c1-23(21)12-6-11(19-13(20)10(12)7-18)8-3-2-4-9(5-8)22-14(15,16)17/h2-6H,1H3,(H,19,20)/t23-/m1/s1" +H6D InChIKey InChI 1.03 LDLFTWUQLJNHAW-HSZRJFAPSA-N +H6D SMILES_CANONICAL CACTVS 3.385 "C[S@@](=O)C1=C(C#N)C(=O)NC(=C1)c2cccc(OC(F)(F)F)c2" +H6D SMILES CACTVS 3.385 "C[S](=O)C1=C(C#N)C(=O)NC(=C1)c2cccc(OC(F)(F)F)c2" +H6D SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[S@@](=O)C1=C(C(=O)NC(=C1)c2cccc(c2)OC(F)(F)F)C#N" +H6D SMILES "OpenEye OEToolkits" 1.7.6 "CS(=O)C1=C(C(=O)NC(=C1)c2cccc(c2)OC(F)(F)F)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -H6D acedrg 243 "dictionary generator" -H6D acedrg_database 11 "data source" -H6D rdkit 2017.03.2 "Chemoinformatics tool" -H6D refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H6D acedrg 326 "dictionary generator" +H6D acedrg_database 12 "data source" +H6D rdkit 2023.03.3 "Chemoinformatics tool" +H6D servalcat 0.4.120 'optimization tool' diff --git a/h/H6K.cif b/h/H6K.cif index 36ab03a5e..16df2ce6f 100644 --- a/h/H6K.cif +++ b/h/H6K.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,99 +7,140 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -H6K H6K 1-(5-cyanopyrazin-2-yl)-3-(5-phenyl-1H-pyrazol-3-yl)urea NON-POLYMER 34 23 . -# +H6K H6K "1-(5-cyanopyrazin-2-yl)-3-(5-phenyl-1H-pyrazol-3-yl)urea" NON-POLYMER 34 23 . + data_comp_H6K -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -H6K N4 N NSP 0 10.633 -6.961 10.940 -H6K C6 C CSP 0 11.416 -6.122 10.878 -H6K C4 C CR6 0 12.408 -5.066 10.848 -H6K N2 N NRD6 0 11.941 -3.829 10.673 -H6K C3 C CR16 0 12.822 -2.820 10.638 -H6K C5 C CR16 0 13.764 -5.309 10.991 -H6K N3 N NRD6 0 14.659 -4.314 10.960 -H6K C2 C CR6 0 14.204 -3.060 10.780 -H6K N1 N NH1 0 15.156 -2.025 10.753 -H6K C1 C C 0 16.454 -2.035 10.302 -H6K O O O 0 16.865 -1.304 9.409 -H6K N5 N NH1 0 17.255 -2.941 10.961 -H6K C7 C CR5 0 18.542 -3.351 10.587 -H6K N7 N NRD5 0 19.404 -3.641 11.557 -H6K N6 N NR5 0 20.540 -4.000 10.907 -H6K C9 C CR5 0 20.397 -3.940 9.567 -H6K C8 C CR15 0 19.104 -3.521 9.343 -H6K C10 C CR6 0 21.477 -4.276 8.633 -H6K C15 C CR16 0 22.318 -5.362 8.874 -H6K C14 C CR16 0 23.340 -5.675 7.989 -H6K C13 C CR16 0 23.537 -4.911 6.856 -H6K C12 C CR16 0 22.714 -3.832 6.604 -H6K C11 C CR16 0 21.690 -3.514 7.485 -H6K H3 H H 0 12.505 -1.943 10.515 -H6K H4 H H 0 14.070 -6.191 11.113 -H6K H2 H H 0 14.870 -1.251 11.077 -H6K H5 H H 0 16.936 -3.303 11.701 -H6K H1 H H 0 21.276 -4.242 11.337 -H6K H6 H H 0 18.694 -3.379 8.507 -H6K H11 H H 0 22.190 -5.888 9.645 -H6K H10 H H 0 23.901 -6.412 8.164 -H6K H9 H H 0 24.233 -5.126 6.255 -H6K H8 H H 0 22.846 -3.309 5.831 -H6K H7 H H 0 21.132 -2.776 7.306 +H6K N4 N4 N NSP 0 -2.106 -8.464 4.225 +H6K C6 C6 C CSP 0 -1.703 -7.487 3.789 +H6K C4 C4 C CR6 0 -1.192 -6.247 3.235 +H6K N2 N2 N N20 0 0.090 -5.955 3.490 +H6K C3 C3 C CR16 0 0.558 -4.819 2.984 +H6K C5 C5 C CR16 0 -2.003 -5.419 2.481 +H6K N3 N3 N N20 0 -1.529 -4.281 1.975 +H6K C2 C2 C CR6 0 -0.253 -3.966 2.212 +H6K N1 N1 N NH1 0 0.195 -2.753 1.657 +H6K C1 C1 C C 0 -0.415 -1.799 0.858 +H6K O O O O 0 -1.565 -1.925 0.450 +H6K N5 N5 N NH1 0 0.356 -0.694 0.560 +H6K C7 C7 C CR5 0 0.059 0.431 -0.212 +H6K N7 N7 N N20 0 -1.117 0.544 -0.836 +H6K N6 N6 N NH1 0 -1.052 1.740 -1.480 +H6K C9 C9 C CR5 0 0.129 2.372 -1.279 +H6K C8 C8 C CR15 0 0.857 1.532 -0.458 +H6K C10 C10 C CR6 0 0.473 3.693 -1.856 +H6K C15 C15 C CR16 0 1.692 4.301 -1.558 +H6K C14 C14 C CR16 0 2.023 5.536 -2.088 +H6K C13 C13 C CR16 0 1.151 6.190 -2.922 +H6K C12 C12 C CR16 0 -0.057 5.613 -3.230 +H6K C11 C11 C CR16 0 -0.398 4.379 -2.704 +H6K H3 H3 H H 0 1.452 -4.581 3.141 +H6K H4 H4 H H 0 -2.903 -5.657 2.321 +H6K H2 H2 H H 0 1.036 -2.587 1.870 +H6K H5 H5 H H 0 1.155 -0.655 0.886 +H6K H1 H1 H H 0 -1.745 2.008 -1.959 +H6K H6 H6 H H 0 1.725 1.686 -0.132 +H6K H11 H11 H H 0 2.302 3.866 -0.987 +H6K H10 H10 H H 0 2.853 5.929 -1.874 +H6K H9 H9 H H 0 1.380 7.032 -3.282 +H6K H8 H8 H H 0 -0.659 6.059 -3.803 +H6K H7 H7 H H 0 -1.229 4.000 -2.928 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +H6K N4 N(CC[6a]) +H6K C6 C(C[6a]C[6a]N[6a])(N) +H6K C4 C[6a](C[6a]N[6a]H)(N[6a]C[6a])(CN){1|C<3>,1|H<1>} +H6K N2 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|H<1>,1|N<2>,1|N<3>} +H6K C3 C[6a](C[6a]N[6a]N)(N[6a]C[6a])(H){1|C<2>,1|C<3>} +H6K C5 C[6a](C[6a]N[6a]C)(N[6a]C[6a])(H){1|C<3>,1|N<3>} +H6K N3 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<2>,1|H<1>,1|N<2>} +H6K C2 C[6a](C[6a]N[6a]H)(N[6a]C[6a])(NCH){1|C<3>,1|H<1>} +H6K N1 N(C[6a]C[6a]N[6a])(CNO)(H) +H6K C1 C(NC[5a]H)(NC[6a]H)(O) +H6K O O(CNN) +H6K N5 N(C[5a]C[5a]N[5a])(CNO)(H) +H6K C7 C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){1|C<3>,1|H<1>} +H6K N7 N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<3>,1|H<1>} +H6K N6 N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|H<1>,1|N<3>,2|C<3>} +H6K C9 C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H){1|N<3>,2|C<3>,2|H<1>} +H6K C8 C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>} +H6K C10 C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,4|H<1>} +H6K C15 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|N<3>,2|C<3>,2|H<1>} +H6K C14 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +H6K C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +H6K C12 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +H6K C11 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|N<3>,2|C<3>,2|H<1>} +H6K H3 H(C[6a]C[6a]N[6a]) +H6K H4 H(C[6a]C[6a]N[6a]) +H6K H2 H(NC[6a]C) +H6K H5 H(NC[5a]C) +H6K H1 H(N[5a]C[5a]N[5a]) +H6K H6 H(C[5a]C[5a]2) +H6K H11 H(C[6a]C[6a]2) +H6K H10 H(C[6a]C[6a]2) +H6K H9 H(C[6a]C[6a]2) +H6K H8 H(C[6a]C[6a]2) +H6K H7 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -H6K C13 C12 DOUBLE y 1.376 0.0114 1.376 0.0114 -H6K C12 C11 SINGLE y 1.384 0.0100 1.384 0.0100 -H6K C14 C13 SINGLE y 1.376 0.0124 1.376 0.0124 -H6K C10 C11 DOUBLE y 1.391 0.0100 1.391 0.0100 -H6K C15 C14 DOUBLE y 1.384 0.0100 1.384 0.0100 -H6K C1 O DOUBLE n 1.224 0.0100 1.224 0.0100 -H6K C10 C15 SINGLE y 1.391 0.0100 1.391 0.0100 -H6K C9 C10 SINGLE n 1.467 0.0100 1.467 0.0100 -H6K C9 C8 DOUBLE y 1.376 0.0100 1.376 0.0100 -H6K C7 C8 SINGLE y 1.366 0.0199 1.366 0.0199 -H6K N6 C9 SINGLE y 1.351 0.0100 1.351 0.0100 -H6K N1 C1 SINGLE n 1.371 0.0128 1.371 0.0128 -H6K C1 N5 SINGLE n 1.372 0.0135 1.372 0.0135 -H6K C2 N1 SINGLE n 1.404 0.0136 1.404 0.0136 -H6K N5 C7 SINGLE n 1.399 0.0136 1.399 0.0136 -H6K C7 N7 DOUBLE y 1.329 0.0100 1.329 0.0100 -H6K N7 N6 SINGLE y 1.359 0.0100 1.359 0.0100 -H6K C3 C2 DOUBLE y 1.405 0.0124 1.405 0.0124 -H6K N3 C2 SINGLE y 1.335 0.0160 1.335 0.0160 -H6K N2 C3 SINGLE y 1.334 0.0134 1.334 0.0134 -H6K C5 N3 DOUBLE y 1.334 0.0106 1.334 0.0106 -H6K C4 N2 DOUBLE y 1.324 0.0159 1.324 0.0159 -H6K C4 C5 SINGLE y 1.379 0.0115 1.379 0.0115 -H6K C6 C4 SINGLE n 1.450 0.0100 1.450 0.0100 -H6K N4 C6 TRIPLE n 1.149 0.0200 1.149 0.0200 -H6K C3 H3 SINGLE n 1.082 0.0130 0.940 0.0115 -H6K C5 H4 SINGLE n 1.082 0.0130 0.942 0.0200 -H6K N1 H2 SINGLE n 1.016 0.0100 0.887 0.0200 -H6K N5 H5 SINGLE n 1.016 0.0100 0.881 0.0200 -H6K N6 H1 SINGLE n 1.016 0.0100 0.885 0.0200 -H6K C8 H6 SINGLE n 1.082 0.0130 0.942 0.0107 -H6K C15 H11 SINGLE n 1.082 0.0130 0.942 0.0147 -H6K C14 H10 SINGLE n 1.082 0.0130 0.943 0.0180 -H6K C13 H9 SINGLE n 1.082 0.0130 0.944 0.0161 -H6K C12 H8 SINGLE n 1.082 0.0130 0.943 0.0180 -H6K C11 H7 SINGLE n 1.082 0.0130 0.942 0.0147 +H6K C13 C12 DOUBLE y 1.376 0.0130 1.376 0.0130 +H6K C12 C11 SINGLE y 1.384 0.0100 1.384 0.0100 +H6K C14 C13 SINGLE y 1.376 0.0151 1.376 0.0151 +H6K C10 C11 DOUBLE y 1.391 0.0100 1.391 0.0100 +H6K C15 C14 DOUBLE y 1.384 0.0100 1.384 0.0100 +H6K C1 O DOUBLE n 1.225 0.0109 1.225 0.0109 +H6K C10 C15 SINGLE y 1.391 0.0100 1.391 0.0100 +H6K C9 C10 SINGLE n 1.471 0.0108 1.471 0.0108 +H6K C9 C8 DOUBLE y 1.377 0.0100 1.377 0.0100 +H6K C7 C8 SINGLE y 1.375 0.0200 1.375 0.0200 +H6K N6 C9 SINGLE y 1.351 0.0100 1.351 0.0100 +H6K N1 C1 SINGLE n 1.370 0.0143 1.370 0.0143 +H6K C1 N5 SINGLE n 1.372 0.0100 1.372 0.0100 +H6K C2 N1 SINGLE n 1.401 0.0100 1.401 0.0100 +H6K N5 C7 SINGLE n 1.388 0.0127 1.388 0.0127 +H6K C7 N7 DOUBLE y 1.337 0.0108 1.337 0.0108 +H6K N7 N6 SINGLE y 1.363 0.0113 1.363 0.0113 +H6K C3 C2 DOUBLE y 1.404 0.0100 1.404 0.0100 +H6K N3 C2 SINGLE y 1.333 0.0100 1.333 0.0100 +H6K N2 C3 SINGLE y 1.328 0.0100 1.328 0.0100 +H6K C5 N3 DOUBLE y 1.334 0.0106 1.334 0.0106 +H6K C4 N2 DOUBLE y 1.341 0.0100 1.341 0.0100 +H6K C4 C5 SINGLE y 1.385 0.0100 1.385 0.0100 +H6K C6 C4 SINGLE n 1.451 0.0100 1.451 0.0100 +H6K N4 C6 TRIPLE n 1.143 0.0100 1.143 0.0100 +H6K C3 H3 SINGLE n 1.085 0.0150 0.938 0.0150 +H6K C5 H4 SINGLE n 1.085 0.0150 0.944 0.0200 +H6K N1 H2 SINGLE n 1.013 0.0120 0.881 0.0200 +H6K N5 H5 SINGLE n 1.013 0.0120 0.862 0.0200 +H6K N6 H1 SINGLE n 1.013 0.0120 0.886 0.0200 +H6K C8 H6 SINGLE n 1.085 0.0150 0.940 0.0107 +H6K C15 H11 SINGLE n 1.085 0.0150 0.942 0.0139 +H6K C14 H10 SINGLE n 1.085 0.0150 0.943 0.0175 +H6K C13 H9 SINGLE n 1.085 0.0150 0.944 0.0170 +H6K C12 H8 SINGLE n 1.085 0.0150 0.943 0.0175 +H6K C11 H7 SINGLE n 1.085 0.0150 0.942 0.0139 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -108,61 +148,62 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -H6K C4 C6 N4 177.968 1.50 -H6K N2 C4 C5 121.374 1.50 -H6K N2 C4 C6 115.960 1.50 -H6K C5 C4 C6 122.666 1.50 -H6K C3 N2 C4 117.909 1.50 -H6K C2 C3 N2 121.142 1.50 -H6K C2 C3 H3 120.043 1.50 -H6K N2 C3 H3 118.815 1.50 -H6K N3 C5 C4 121.347 1.50 -H6K N3 C5 H4 118.837 1.50 -H6K C4 C5 H4 119.816 1.50 -H6K C2 N3 C5 117.424 1.50 -H6K N1 C2 C3 122.926 3.00 -H6K N1 C2 N3 116.269 2.68 -H6K C3 C2 N3 120.804 1.50 -H6K C1 N1 C2 129.354 1.50 -H6K C1 N1 H2 115.794 1.98 -H6K C2 N1 H2 114.852 1.88 -H6K O C1 N1 123.966 1.50 -H6K O C1 N5 122.794 1.50 -H6K N1 C1 N5 113.240 1.50 -H6K C1 N5 C7 125.738 2.40 -H6K C1 N5 H5 117.696 1.50 -H6K C7 N5 H5 116.565 1.72 -H6K C8 C7 N5 130.355 3.00 -H6K C8 C7 N7 111.136 1.50 -H6K N5 C7 N7 118.509 3.00 -H6K C7 N7 N6 104.710 1.50 -H6K C9 N6 N7 112.615 1.50 -H6K C9 N6 H1 125.253 2.88 -H6K N7 N6 H1 122.132 2.29 -H6K C10 C9 C8 130.962 1.50 -H6K C10 C9 N6 122.938 1.50 -H6K C8 C9 N6 106.100 1.50 -H6K C9 C8 C7 105.438 1.50 -H6K C9 C8 H6 127.047 1.50 -H6K C7 C8 H6 127.515 1.50 -H6K C11 C10 C15 118.344 1.50 -H6K C11 C10 C9 120.828 1.50 -H6K C15 C10 C9 120.828 1.50 -H6K C14 C15 C10 120.590 1.50 -H6K C14 C15 H11 119.782 1.50 -H6K C10 C15 H11 119.628 1.50 -H6K C13 C14 C15 120.307 1.50 -H6K C13 C14 H10 119.947 1.50 -H6K C15 C14 H10 119.746 1.50 -H6K C12 C13 C14 119.863 1.50 -H6K C12 C13 H9 120.069 1.50 -H6K C14 C13 H9 120.069 1.50 -H6K C13 C12 C11 120.307 1.50 -H6K C13 C12 H8 119.947 1.50 -H6K C11 C12 H8 119.746 1.50 -H6K C12 C11 C10 120.590 1.50 -H6K C12 C11 H7 119.782 1.50 -H6K C10 C11 H7 119.628 1.50 +H6K C4 C6 N4 180.000 3.00 +H6K N2 C4 C5 122.970 1.50 +H6K N2 C4 C6 116.440 1.50 +H6K C5 C4 C6 120.591 1.50 +H6K C3 N2 C4 116.668 2.25 +H6K C2 C3 N2 120.873 1.50 +H6K C2 C3 H3 119.503 1.50 +H6K N2 C3 H3 119.624 1.50 +H6K N3 C5 C4 121.144 1.50 +H6K N3 C5 H4 119.072 1.50 +H6K C4 C5 H4 119.784 1.50 +H6K C2 N3 C5 117.499 2.11 +H6K N1 C2 C3 124.628 1.50 +H6K N1 C2 N3 114.525 3.00 +H6K C3 C2 N3 120.846 1.50 +H6K C1 N1 C2 128.796 3.00 +H6K C1 N1 H2 116.079 3.00 +H6K C2 N1 H2 115.125 3.00 +H6K O C1 N1 123.872 2.03 +H6K O C1 N5 122.995 1.50 +H6K N1 C1 N5 113.134 2.59 +H6K C1 N5 C7 125.549 3.00 +H6K C1 N5 H5 118.523 2.83 +H6K C7 N5 H5 115.928 3.00 +H6K C8 C7 N5 130.341 3.00 +H6K C8 C7 N7 111.525 2.48 +H6K N5 C7 N7 118.134 3.00 +H6K C7 N7 N6 104.654 1.50 +H6K C9 N6 N7 112.431 1.50 +H6K C9 N6 H1 126.345 3.00 +H6K N7 N6 H1 121.224 3.00 +H6K C10 C9 C8 131.048 1.50 +H6K C10 C9 N6 123.010 1.50 +H6K C8 C9 N6 105.943 1.50 +H6K C9 C8 C7 105.447 1.50 +H6K C9 C8 H6 126.900 1.50 +H6K C7 C8 H6 127.653 1.50 +H6K C11 C10 C15 118.348 1.50 +H6K C11 C10 C9 120.826 1.62 +H6K C15 C10 C9 120.826 1.62 +H6K C14 C15 C10 120.586 1.50 +H6K C14 C15 H11 119.776 1.50 +H6K C10 C15 H11 119.638 1.50 +H6K C13 C14 C15 120.307 1.50 +H6K C13 C14 H10 119.945 1.50 +H6K C15 C14 H10 119.748 1.50 +H6K C12 C13 C14 119.866 1.50 +H6K C12 C13 H9 120.067 1.50 +H6K C14 C13 H9 120.067 1.50 +H6K C13 C12 C11 120.307 1.50 +H6K C13 C12 H8 119.945 1.50 +H6K C11 C12 H8 119.748 1.50 +H6K C12 C11 C10 120.586 1.50 +H6K C12 C11 H7 119.776 1.50 +H6K C10 C11 H7 119.638 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -173,96 +214,121 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -H6K sp2_sp2_17 C8 C7 N5 C1 180.000 5.0 2 -H6K const_52 N5 C7 N7 N6 180.000 10.0 2 -H6K const_35 N5 C7 C8 C9 180.000 10.0 2 -H6K const_45 C9 N6 N7 C7 0.000 10.0 2 -H6K const_43 C10 C9 N6 N7 180.000 10.0 2 -H6K const_38 C7 C8 C9 C10 180.000 10.0 2 -H6K sp2_sp2_1 C11 C10 C9 C8 180.000 5.0 2 -H6K const_47 C11 C10 C15 C14 0.000 10.0 2 -H6K const_sp2_sp2_1 C15 C10 C11 C12 0.000 5.0 2 -H6K const_17 C13 C14 C15 C10 0.000 10.0 2 -H6K const_13 C12 C13 C14 C15 0.000 10.0 2 -H6K other_tor_1 N4 C6 C4 N2 90.000 10.0 1 -H6K const_sp2_sp2_9 C11 C12 C13 C14 0.000 5.0 2 -H6K const_sp2_sp2_5 C10 C11 C12 C13 0.000 5.0 2 -H6K const_22 C6 C4 N2 C3 180.000 10.0 2 -H6K const_55 C6 C4 C5 N3 180.000 10.0 2 -H6K const_23 C2 C3 N2 C4 0.000 10.0 2 -H6K const_27 N1 C2 C3 N2 180.000 10.0 2 -H6K const_31 C4 C5 N3 C2 0.000 10.0 2 -H6K const_30 N1 C2 N3 C5 180.000 10.0 2 -H6K sp2_sp2_13 C3 C2 N1 C1 180.000 5.0 2 -H6K sp2_sp2_7 O C1 N1 C2 0.000 5.0 2 -H6K sp2_sp2_11 O C1 N5 C7 0.000 5.0 2 +H6K sp2_sp2_1 C8 C7 N5 C1 180.000 5.0 2 +H6K const_0 N5 C7 N7 N6 180.000 0.0 1 +H6K const_1 N5 C7 C8 C9 180.000 0.0 1 +H6K const_2 C9 N6 N7 C7 0.000 0.0 1 +H6K const_3 C10 C9 N6 N7 180.000 0.0 1 +H6K const_4 C7 C8 C9 C10 180.000 0.0 1 +H6K sp2_sp2_2 C11 C10 C9 C8 180.000 5.0 2 +H6K const_5 C11 C10 C15 C14 0.000 0.0 1 +H6K const_6 C15 C10 C11 C12 0.000 0.0 1 +H6K const_7 C13 C14 C15 C10 0.000 0.0 1 +H6K const_8 C12 C13 C14 C15 0.000 0.0 1 +H6K const_9 C11 C12 C13 C14 0.000 0.0 1 +H6K const_10 C10 C11 C12 C13 0.000 0.0 1 +H6K const_11 C6 C4 N2 C3 180.000 0.0 1 +H6K const_12 C6 C4 C5 N3 180.000 0.0 1 +H6K const_13 C2 C3 N2 C4 0.000 0.0 1 +H6K const_14 N1 C2 C3 N2 180.000 0.0 1 +H6K const_15 C4 C5 N3 C2 0.000 0.0 1 +H6K const_16 N1 C2 N3 C5 180.000 0.0 1 +H6K sp2_sp2_3 C3 C2 N1 C1 180.000 5.0 2 +H6K sp2_sp2_4 O C1 N1 C2 0.000 5.0 2 +H6K sp2_sp2_5 O C1 N5 C7 0.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -H6K plan-1 C10 0.020 -H6K plan-1 C7 0.020 -H6K plan-1 C8 0.020 -H6K plan-1 C9 0.020 -H6K plan-1 H1 0.020 -H6K plan-1 H6 0.020 -H6K plan-1 N5 0.020 -H6K plan-1 N6 0.020 -H6K plan-1 N7 0.020 -H6K plan-2 C10 0.020 -H6K plan-2 C11 0.020 -H6K plan-2 C12 0.020 -H6K plan-2 C13 0.020 -H6K plan-2 C14 0.020 -H6K plan-2 C15 0.020 -H6K plan-2 C9 0.020 -H6K plan-2 H10 0.020 -H6K plan-2 H11 0.020 -H6K plan-2 H7 0.020 -H6K plan-2 H8 0.020 -H6K plan-2 H9 0.020 -H6K plan-3 C2 0.020 -H6K plan-3 C3 0.020 -H6K plan-3 C4 0.020 -H6K plan-3 C5 0.020 -H6K plan-3 C6 0.020 -H6K plan-3 H3 0.020 -H6K plan-3 H4 0.020 -H6K plan-3 N1 0.020 -H6K plan-3 N2 0.020 -H6K plan-3 N3 0.020 -H6K plan-4 C1 0.020 -H6K plan-4 C2 0.020 -H6K plan-4 H2 0.020 -H6K plan-4 N1 0.020 -H6K plan-5 C1 0.020 -H6K plan-5 N1 0.020 -H6K plan-5 N5 0.020 -H6K plan-5 O 0.020 -H6K plan-6 C1 0.020 -H6K plan-6 C7 0.020 -H6K plan-6 H5 0.020 -H6K plan-6 N5 0.020 +H6K plan-1 C10 0.020 +H6K plan-1 C7 0.020 +H6K plan-1 C8 0.020 +H6K plan-1 C9 0.020 +H6K plan-1 H1 0.020 +H6K plan-1 H6 0.020 +H6K plan-1 N5 0.020 +H6K plan-1 N6 0.020 +H6K plan-1 N7 0.020 +H6K plan-2 C10 0.020 +H6K plan-2 C11 0.020 +H6K plan-2 C12 0.020 +H6K plan-2 C13 0.020 +H6K plan-2 C14 0.020 +H6K plan-2 C15 0.020 +H6K plan-2 C9 0.020 +H6K plan-2 H10 0.020 +H6K plan-2 H11 0.020 +H6K plan-2 H7 0.020 +H6K plan-2 H8 0.020 +H6K plan-2 H9 0.020 +H6K plan-3 C2 0.020 +H6K plan-3 C3 0.020 +H6K plan-3 C4 0.020 +H6K plan-3 C5 0.020 +H6K plan-3 C6 0.020 +H6K plan-3 H3 0.020 +H6K plan-3 H4 0.020 +H6K plan-3 N1 0.020 +H6K plan-3 N2 0.020 +H6K plan-3 N3 0.020 +H6K plan-4 C1 0.020 +H6K plan-4 C2 0.020 +H6K plan-4 H2 0.020 +H6K plan-4 N1 0.020 +H6K plan-5 C1 0.020 +H6K plan-5 N1 0.020 +H6K plan-5 N5 0.020 +H6K plan-5 O 0.020 +H6K plan-6 C1 0.020 +H6K plan-6 C7 0.020 +H6K plan-6 H5 0.020 +H6K plan-6 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +H6K ring-1 C7 YES +H6K ring-1 N7 YES +H6K ring-1 N6 YES +H6K ring-1 C9 YES +H6K ring-1 C8 YES +H6K ring-2 C10 YES +H6K ring-2 C15 YES +H6K ring-2 C14 YES +H6K ring-2 C13 YES +H6K ring-2 C12 YES +H6K ring-2 C11 YES +H6K ring-3 C4 YES +H6K ring-3 N2 YES +H6K ring-3 C3 YES +H6K ring-3 C5 YES +H6K ring-3 N3 YES +H6K ring-3 C2 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -H6K SMILES ACDLabs 12.01 O=C(Nc2nnc(c1ccccc1)c2)Nc3ncc(C#N)nc3 -H6K InChI InChI 1.03 InChI=1S/C15H11N7O/c16-7-11-8-18-14(9-17-11)20-15(23)19-13-6-12(21-22-13)10-4-2-1-3-5-10/h1-6,8-9H,(H3,18,19,20,21,22,23) -H6K InChIKey InChI 1.03 CUGADHZZTWSNMF-UHFFFAOYSA-N -H6K SMILES_CANONICAL CACTVS 3.370 O=C(Nc1cc([nH]n1)c2ccccc2)Nc3cnc(cn3)C#N -H6K SMILES CACTVS 3.370 O=C(Nc1cc([nH]n1)c2ccccc2)Nc3cnc(cn3)C#N -H6K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1ccc(cc1)c2cc(n[nH]2)NC(=O)Nc3cnc(cn3)C#N -H6K SMILES "OpenEye OEToolkits" 1.7.6 c1ccc(cc1)c2cc(n[nH]2)NC(=O)Nc3cnc(cn3)C#N +H6K SMILES ACDLabs 12.01 "O=C(Nc2nnc(c1ccccc1)c2)Nc3ncc(C#N)nc3" +H6K InChI InChI 1.03 "InChI=1S/C15H11N7O/c16-7-11-8-18-14(9-17-11)20-15(23)19-13-6-12(21-22-13)10-4-2-1-3-5-10/h1-6,8-9H,(H3,18,19,20,21,22,23)" +H6K InChIKey InChI 1.03 CUGADHZZTWSNMF-UHFFFAOYSA-N +H6K SMILES_CANONICAL CACTVS 3.370 "O=C(Nc1cc([nH]n1)c2ccccc2)Nc3cnc(cn3)C#N" +H6K SMILES CACTVS 3.370 "O=C(Nc1cc([nH]n1)c2ccccc2)Nc3cnc(cn3)C#N" +H6K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2cc(n[nH]2)NC(=O)Nc3cnc(cn3)C#N" +H6K SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2cc(n[nH]2)NC(=O)Nc3cnc(cn3)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -H6K acedrg 243 "dictionary generator" -H6K acedrg_database 11 "data source" -H6K rdkit 2017.03.2 "Chemoinformatics tool" -H6K refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H6K acedrg 326 "dictionary generator" +H6K acedrg_database 12 "data source" +H6K rdkit 2023.03.3 "Chemoinformatics tool" +H6K servalcat 0.4.120 'optimization tool' diff --git a/h/H6R.cif b/h/H6R.cif index 34fda727f..c13e7147e 100644 --- a/h/H6R.cif +++ b/h/H6R.cif @@ -7,132 +7,189 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -H6R H6R (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pent-4-ynamide NON-POLYMER 51 28 . +H6R H6R "(2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pent-4-ynamide" NON-POLYMER 51 28 . data_comp_H6R loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -H6R C08 C C 0 -12.524 12.524 69.928 -H6R O17 O O 0 -13.251 12.512 68.934 -H6R C09 C C1 0 -12.050 11.271 70.567 -H6R C10 C C1 0 -12.400 10.072 70.111 -H6R C11 C CR6 0 -11.508 8.991 69.686 -H6R C12 C CR16 0 -11.753 8.271 68.513 -H6R C13 C CR16 0 -10.907 7.247 68.112 -H6R C14 C CR16 0 -9.803 6.922 68.873 -H6R C15 C CR16 0 -9.540 7.619 70.036 -H6R C16 C CR16 0 -10.384 8.643 70.440 -H6R C06 C CSP 0 -14.082 15.698 73.009 -H6R C05 C CSP 0 -13.305 15.869 72.137 -H6R C04 C CH2 0 -12.297 16.068 71.089 -H6R C03 C CH1 0 -12.421 15.004 69.998 -H6R N07 N NT1 0 -12.102 13.671 70.497 -H6R C02 C C 0 -11.548 15.362 68.787 -H6R O01 O O 0 -10.587 16.121 68.915 -H6R O28 O O 0 -11.552 11.153 64.094 -H6R C27 C CR5 0 -10.863 11.282 65.121 -H6R N26 N NR5 0 -9.921 10.442 65.528 -H6R C25 C CH2 0 -9.260 10.850 66.762 -H6R C24 C CH2 0 -9.660 12.311 66.899 -H6R C23 C CH1 0 -10.964 12.421 66.118 -H6R C22 C CH2 0 -11.271 13.770 65.458 -H6R C19 C CH1 0 -11.132 14.979 66.387 -H6R N18 N NH1 0 -11.884 14.790 67.620 -H6R C20 C C1 0 -11.590 16.257 65.661 -H6R O21 O O 0 -11.025 16.625 64.680 -H6R H14 H H 0 -11.481 11.327 71.319 -H6R H1 H H 0 -13.327 9.896 70.055 -H6R H16 H H 0 -12.504 8.487 67.988 -H6R H3 H H 0 -11.088 6.773 67.317 -H6R H17 H H 0 -9.228 6.225 68.599 -H6R H4 H H 0 -8.786 7.398 70.557 -H6R H18 H H 0 -10.197 9.113 71.234 -H6R H13 H H 0 -14.686 15.532 73.727 -H6R H11 H H 0 -11.398 16.025 71.490 -H6R H12 H H 0 -12.415 16.963 70.692 -H6R H10 H H 0 -13.364 14.999 69.698 -H6R H23 H H 0 -11.746 13.606 71.301 -H6R H25 H H 0 -9.721 9.711 65.090 -H6R H21 H H 0 -8.285 10.753 66.691 -H6R H22 H H 0 -9.578 10.321 67.527 -H6R H8 H H 0 -8.973 12.896 66.519 -H6R H9 H H 0 -9.793 12.547 67.840 -H6R H20 H H 0 -11.707 12.204 66.735 -H6R H6 H H 0 -12.187 13.747 65.109 -H6R H7 H H 0 -10.668 13.890 64.695 -H6R H19 H H 0 -10.173 15.082 66.613 -H6R H24 H H 0 -12.595 14.283 67.593 -H6R H5 H H 0 -12.325 16.749 66.000 +H6R C08 C12 C C 0 -12.730 12.571 69.735 +H6R O17 O2 O O 0 -13.639 12.699 68.901 +H6R C09 C13 C C1 0 -12.039 11.350 69.920 +H6R C10 C1 C C1 0 -12.189 10.252 69.147 +H6R C11 C14 C CR6 0 -11.453 8.979 69.153 +H6R C12 C15 C CR16 0 -11.795 8.017 68.200 +H6R C13 C2 C CR16 0 -11.143 6.797 68.140 +H6R C14 C16 C CR16 0 -10.135 6.507 69.028 +H6R C15 C3 C CR16 0 -9.775 7.433 69.976 +H6R C16 C17 C CR16 0 -10.422 8.656 70.040 +H6R C06 C11 C CSP 0 -14.095 15.665 73.095 +H6R C05 C10 C CSP 0 -13.287 15.828 72.254 +H6R C04 C9 C CH2 0 -12.278 16.030 71.208 +H6R C03 C8 C CH1 0 -12.436 15.038 70.047 +H6R N07 N1 N NH1 0 -12.215 13.648 70.432 +H6R C02 C7 C C 0 -11.488 15.373 68.886 +H6R O01 O1 O O 0 -10.313 15.699 69.129 +H6R O28 O4 O O 0 -12.114 11.080 64.963 +H6R C27 C21 C CR5 0 -11.125 11.292 65.693 +H6R N26 N3 N NH1 0 -10.178 10.406 65.992 +H6R C25 C20 C CH2 0 -9.142 10.915 66.879 +H6R C24 C6 C CH2 0 -9.312 12.420 66.776 +H6R C23 C19 C CH1 0 -10.795 12.594 66.416 +H6R C22 C5 C CH2 0 -11.220 13.857 65.651 +H6R C19 C18 C CH1 0 -11.174 15.198 66.400 +H6R N18 N2 N NH1 0 -11.959 15.206 67.634 +H6R C20 C4 C C1 0 -11.629 16.337 65.470 +H6R O21 O3 O O 0 -10.896 16.887 64.708 +H6R H14 H14 H H 0 -11.433 11.284 70.638 +H6R H1 H1 H H 0 -12.880 10.313 68.505 +H6R H16 H16 H H 0 -12.484 8.203 67.584 +H6R H3 H3 H H 0 -11.393 6.163 67.489 +H6R H17 H17 H H 0 -9.693 5.674 68.987 +H6R H4 H4 H H 0 -9.084 7.236 70.587 +H6R H18 H18 H H 0 -10.163 9.280 70.696 +H6R H13 H13 H H 0 -14.748 15.533 73.776 +H6R H11 H11 H H 0 -12.345 16.956 70.866 +H6R H12 H12 H H 0 -11.377 15.940 71.604 +H6R H10 H10 H H 0 -13.369 15.126 69.723 +H6R H23 H23 H H 0 -11.735 13.481 71.155 +H6R H25 H25 H H 0 -10.185 9.590 65.680 +H6R H21 H21 H H 0 -8.245 10.635 66.576 +H6R H22 H22 H H 0 -9.279 10.602 67.805 +H6R H8 H8 H H 0 -8.734 12.789 66.080 +H6R H9 H9 H H 0 -9.106 12.854 67.627 +H6R H20 H20 H H 0 -11.307 12.565 67.262 +H6R H6 H6 H H 0 -12.138 13.723 65.333 +H6R H7 H7 H H 0 -10.651 13.935 64.855 +H6R H19 H19 H H 0 -10.228 15.386 66.625 +H6R H24 H24 H H 0 -12.822 15.101 67.516 +H6R H5 H5 H H 0 -12.538 16.559 65.558 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +H6R C08 C(CCH)(NCH)(O) +H6R O17 O(CCN) +H6R C09 C(CC[6a]H)(CNO)(H) +H6R C10 C(C[6a]C[6a]2)(CCH)(H) +H6R C11 C[6a](C[6a]C[6a]H)2(CCH){1|C<3>,2|H<1>} +H6R C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +H6R C13 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +H6R C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +H6R C15 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +H6R C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +H6R C06 C(CC)(H) +H6R C05 C(CCHH)(CH) +H6R C04 C(CCHN)(CC)(H)2 +H6R C03 C(CCHH)(CNO)(NCH)(H) +H6R N07 N(CCCH)(CCO)(H) +H6R C02 C(CCHN)(NCH)(O) +H6R O01 O(CCN) +H6R O28 O(C[5]C[5]N[5]) +H6R C27 C[5](C[5]C[5]CH)(N[5]C[5]H)(O){4|H<1>} +H6R N26 N[5](C[5]C[5]HH)(C[5]C[5]O)(H){1|C<4>,3|H<1>} +H6R C25 C[5](C[5]C[5]HH)(N[5]C[5]H)(H)2{1|C<4>,1|H<1>,1|O<1>} +H6R C24 C[5](C[5]C[5]CH)(C[5]N[5]HH)(H)2{1|H<1>,1|O<1>} +H6R C23 C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHH)(H){3|H<1>} +H6R C22 C(C[5]C[5]2H)(CCHN)(H)2 +H6R C19 C(CC[5]HH)(CHO)(NCH)(H) +H6R N18 N(CCCH)(CCO)(H) +H6R C20 C(CCHN)(H)(O) +H6R O21 O(CCH) +H6R H14 H(CCC) +H6R H1 H(CC[6a]C) +H6R H16 H(C[6a]C[6a]2) +H6R H3 H(C[6a]C[6a]2) +H6R H17 H(C[6a]C[6a]2) +H6R H4 H(C[6a]C[6a]2) +H6R H18 H(C[6a]C[6a]2) +H6R H13 H(CC) +H6R H11 H(CCCH) +H6R H12 H(CCCH) +H6R H10 H(CCCN) +H6R H23 H(NCC) +H6R H25 H(N[5]C[5]2) +H6R H21 H(C[5]C[5]N[5]H) +H6R H22 H(C[5]C[5]N[5]H) +H6R H8 H(C[5]C[5]2H) +H6R H9 H(C[5]C[5]2H) +H6R H20 H(C[5]C[5]2C) +H6R H6 H(CC[5]CH) +H6R H7 H(CC[5]CH) +H6R H19 H(CCCN) +H6R H24 H(NCC) +H6R H5 H(CCO) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -H6R C27 N26 SINGLE n 1.326 0.0200 1.326 0.0200 -H6R N26 C25 SINGLE n 1.459 0.0100 1.459 0.0100 +H6R C27 N26 SINGLE n 1.329 0.0126 1.329 0.0126 +H6R N26 C25 SINGLE n 1.456 0.0100 1.456 0.0100 H6R O28 C27 DOUBLE n 1.243 0.0200 1.243 0.0200 -H6R C27 C23 SINGLE n 1.517 0.0100 1.517 0.0100 -H6R C25 C24 SINGLE n 1.522 0.0200 1.522 0.0200 -H6R C24 C23 SINGLE n 1.522 0.0147 1.522 0.0147 -H6R C20 O21 DOUBLE n 1.191 0.0200 1.191 0.0200 -H6R C23 C22 SINGLE n 1.530 0.0159 1.530 0.0159 -H6R C22 C19 SINGLE n 1.530 0.0104 1.530 0.0104 -H6R C19 C20 SINGLE n 1.539 0.0100 1.539 0.0100 -H6R C19 N18 SINGLE n 1.453 0.0100 1.453 0.0100 -H6R C02 N18 SINGLE n 1.337 0.0100 1.337 0.0100 -H6R C02 O01 DOUBLE n 1.229 0.0102 1.229 0.0102 -H6R C03 C02 SINGLE n 1.530 0.0122 1.530 0.0122 -H6R C08 O17 DOUBLE n 1.229 0.0129 1.229 0.0129 -H6R C10 C11 SINGLE n 1.465 0.0100 1.465 0.0100 -H6R C09 C10 DOUBLE n 1.327 0.0200 1.327 0.0200 -H6R C08 N07 SINGLE n 1.338 0.0148 1.338 0.0148 -H6R C08 C09 SINGLE n 1.479 0.0120 1.479 0.0120 -H6R C11 C12 DOUBLE y 1.394 0.0100 1.394 0.0100 -H6R C12 C13 SINGLE y 1.384 0.0100 1.384 0.0100 -H6R C03 N07 SINGLE n 1.455 0.0106 1.455 0.0106 -H6R C04 C03 SINGLE n 1.526 0.0105 1.526 0.0105 -H6R C11 C16 SINGLE y 1.394 0.0100 1.394 0.0100 -H6R C13 C14 DOUBLE y 1.376 0.0114 1.376 0.0114 -H6R C05 C04 SINGLE n 1.467 0.0186 1.467 0.0186 -H6R C15 C16 DOUBLE y 1.384 0.0100 1.384 0.0100 -H6R C14 C15 SINGLE y 1.376 0.0124 1.376 0.0124 -H6R C06 C05 TRIPLE n 1.180 0.0167 1.180 0.0167 -H6R C09 H14 SINGLE n 1.082 0.0130 0.945 0.0193 -H6R C10 H1 SINGLE n 1.082 0.0130 0.945 0.0200 -H6R C12 H16 SINGLE n 1.082 0.0130 0.941 0.0168 -H6R C13 H3 SINGLE n 1.082 0.0130 0.943 0.0180 -H6R C14 H17 SINGLE n 1.082 0.0130 0.944 0.0161 -H6R C15 H4 SINGLE n 1.082 0.0130 0.943 0.0180 -H6R C16 H18 SINGLE n 1.082 0.0130 0.941 0.0168 -H6R C06 H13 SINGLE n 1.048 0.0100 0.950 0.0200 -H6R C04 H11 SINGLE n 1.089 0.0100 0.986 0.0178 -H6R C04 H12 SINGLE n 1.089 0.0100 0.986 0.0178 -H6R C03 H10 SINGLE n 1.089 0.0100 0.989 0.0198 -H6R N07 H23 SINGLE n 1.016 0.0100 0.881 0.0200 -H6R N26 H25 SINGLE n 1.016 0.0100 0.875 0.0200 -H6R C25 H21 SINGLE n 1.089 0.0100 0.983 0.0118 -H6R C25 H22 SINGLE n 1.089 0.0100 0.983 0.0118 -H6R C24 H8 SINGLE n 1.089 0.0100 0.979 0.0148 -H6R C24 H9 SINGLE n 1.089 0.0100 0.979 0.0148 -H6R C23 H20 SINGLE n 1.089 0.0100 0.990 0.0175 -H6R C22 H6 SINGLE n 1.089 0.0100 0.980 0.0152 -H6R C22 H7 SINGLE n 1.089 0.0100 0.980 0.0152 -H6R C19 H19 SINGLE n 1.089 0.0100 0.991 0.0200 -H6R N18 H24 SINGLE n 1.016 0.0100 0.873 0.0200 -H6R C20 H5 SINGLE n 1.082 0.0130 0.947 0.0200 +H6R C27 C23 SINGLE n 1.522 0.0100 1.522 0.0100 +H6R C25 C24 SINGLE n 1.519 0.0187 1.519 0.0187 +H6R C24 C23 SINGLE n 1.531 0.0118 1.531 0.0118 +H6R C20 O21 DOUBLE n 1.192 0.0119 1.192 0.0119 +H6R C23 C22 SINGLE n 1.524 0.0134 1.524 0.0134 +H6R C22 C19 SINGLE n 1.530 0.0100 1.530 0.0100 +H6R C19 C20 SINGLE n 1.537 0.0128 1.537 0.0128 +H6R C19 N18 SINGLE n 1.456 0.0100 1.456 0.0100 +H6R C02 N18 SINGLE n 1.338 0.0100 1.338 0.0100 +H6R C02 O01 DOUBLE n 1.235 0.0159 1.235 0.0159 +H6R C03 C02 SINGLE n 1.527 0.0115 1.527 0.0115 +H6R C08 O17 DOUBLE n 1.234 0.0138 1.234 0.0138 +H6R C10 C11 SINGLE n 1.464 0.0100 1.464 0.0100 +H6R C09 C10 DOUBLE n 1.325 0.0200 1.325 0.0200 +H6R C08 N07 SINGLE n 1.349 0.0200 1.349 0.0200 +H6R C08 C09 SINGLE n 1.386 0.0200 1.386 0.0200 +H6R C11 C12 DOUBLE y 1.394 0.0103 1.394 0.0103 +H6R C12 C13 SINGLE y 1.385 0.0100 1.385 0.0100 +H6R C03 N07 SINGLE n 1.454 0.0100 1.454 0.0100 +H6R C04 C03 SINGLE n 1.532 0.0100 1.532 0.0100 +H6R C11 C16 SINGLE y 1.394 0.0103 1.394 0.0103 +H6R C13 C14 DOUBLE y 1.376 0.0130 1.376 0.0130 +H6R C05 C04 SINGLE n 1.467 0.0100 1.467 0.0100 +H6R C15 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 +H6R C14 C15 SINGLE y 1.376 0.0151 1.376 0.0151 +H6R C06 C05 TRIPLE n 1.178 0.0132 1.178 0.0132 +H6R C09 H14 SINGLE n 1.085 0.0150 0.942 0.0187 +H6R C10 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +H6R C12 H16 SINGLE n 1.085 0.0150 0.942 0.0169 +H6R C13 H3 SINGLE n 1.085 0.0150 0.943 0.0175 +H6R C14 H17 SINGLE n 1.085 0.0150 0.944 0.0170 +H6R C15 H4 SINGLE n 1.085 0.0150 0.943 0.0175 +H6R C16 H18 SINGLE n 1.085 0.0150 0.942 0.0169 +H6R C06 H13 SINGLE n 1.044 0.0220 0.953 0.0200 +H6R C04 H11 SINGLE n 1.092 0.0100 0.989 0.0200 +H6R C04 H12 SINGLE n 1.092 0.0100 0.989 0.0200 +H6R C03 H10 SINGLE n 1.092 0.0100 0.992 0.0140 +H6R N07 H23 SINGLE n 1.013 0.0120 0.879 0.0200 +H6R N26 H25 SINGLE n 1.013 0.0120 0.874 0.0200 +H6R C25 H21 SINGLE n 1.092 0.0100 0.987 0.0106 +H6R C25 H22 SINGLE n 1.092 0.0100 0.987 0.0106 +H6R C24 H8 SINGLE n 1.092 0.0100 0.977 0.0130 +H6R C24 H9 SINGLE n 1.092 0.0100 0.977 0.0130 +H6R C23 H20 SINGLE n 1.092 0.0100 0.990 0.0103 +H6R C22 H6 SINGLE n 1.092 0.0100 0.981 0.0162 +H6R C22 H7 SINGLE n 1.092 0.0100 0.981 0.0162 +H6R C19 H19 SINGLE n 1.092 0.0100 0.991 0.0163 +H6R N18 H24 SINGLE n 1.013 0.0120 0.872 0.0200 +H6R C20 H5 SINGLE n 1.085 0.0150 0.940 0.0116 loop_ _chem_comp_angle.comp_id @@ -141,95 +198,95 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -H6R O17 C08 N07 122.411 2.11 -H6R O17 C08 C09 122.577 1.50 -H6R N07 C08 C09 115.012 3.00 -H6R C10 C09 C08 121.613 2.02 -H6R C10 C09 H14 119.447 1.90 -H6R C08 C09 H14 118.940 1.50 -H6R C11 C10 C09 127.123 2.18 -H6R C11 C10 H1 116.337 1.50 -H6R C09 C10 H1 116.540 1.60 -H6R C10 C11 C12 121.141 2.00 -H6R C10 C11 C16 121.141 2.00 -H6R C12 C11 C16 117.718 1.50 -H6R C11 C12 C13 120.956 1.50 -H6R C11 C12 H16 119.405 1.50 -H6R C13 C12 H16 119.638 1.50 -H6R C12 C13 C14 120.217 1.50 -H6R C12 C13 H3 119.846 1.50 -H6R C14 C13 H3 119.937 1.50 -H6R C13 C14 C15 119.935 1.50 -H6R C13 C14 H17 120.033 1.50 -H6R C15 C14 H17 120.033 1.50 -H6R C16 C15 C14 120.217 1.50 -H6R C16 C15 H4 119.846 1.50 -H6R C14 C15 H4 119.937 1.50 -H6R C11 C16 C15 120.956 1.50 -H6R C11 C16 H18 119.405 1.50 -H6R C15 C16 H18 119.638 1.50 -H6R C05 C06 H13 179.884 1.50 -H6R C04 C05 C06 177.449 1.50 -H6R C03 C04 C05 110.326 2.62 -H6R C03 C04 H11 109.321 1.50 -H6R C03 C04 H12 109.321 1.50 -H6R C05 C04 H11 109.115 1.50 -H6R C05 C04 H12 109.115 1.50 -H6R H11 C04 H12 107.947 1.50 -H6R C02 C03 N07 111.711 2.23 -H6R C02 C03 C04 109.909 1.50 -H6R C02 C03 H10 107.852 1.50 -H6R N07 C03 C04 111.883 2.59 -H6R N07 C03 H10 107.846 1.50 -H6R C04 C03 H10 107.958 1.50 -H6R C08 N07 C03 121.456 2.51 -H6R C08 N07 H23 114.795 3.00 -H6R C03 N07 H23 118.191 2.86 -H6R N18 C02 O01 123.016 1.50 -H6R N18 C02 C03 116.639 1.50 -H6R O01 C02 C03 120.345 1.50 -H6R N26 C27 O28 125.607 1.50 -H6R N26 C27 C23 108.702 1.50 -H6R O28 C27 C23 125.691 1.65 -H6R C27 N26 C25 113.991 1.50 -H6R C27 N26 H25 122.441 1.50 -H6R C25 N26 H25 123.568 1.50 -H6R N26 C25 C24 103.346 1.50 -H6R N26 C25 H21 111.051 1.50 -H6R N26 C25 H22 111.051 1.50 -H6R C24 C25 H21 111.137 1.50 -H6R C24 C25 H22 111.137 1.50 -H6R H21 C25 H22 108.731 1.50 -H6R C25 C24 C23 104.448 1.50 -H6R C25 C24 H8 110.776 1.50 -H6R C25 C24 H9 110.776 1.50 -H6R C23 C24 H8 111.069 1.50 -H6R C23 C24 H9 111.069 1.50 -H6R H8 C24 H9 108.940 1.50 -H6R C27 C23 C24 103.048 1.50 -H6R C27 C23 C22 113.425 2.50 -H6R C27 C23 H20 107.886 2.47 -H6R C24 C23 C22 116.742 2.73 -H6R C24 C23 H20 108.512 2.53 -H6R C22 C23 H20 108.314 1.50 -H6R C23 C22 C19 112.518 2.73 -H6R C23 C22 H6 108.650 1.50 -H6R C23 C22 H7 108.650 1.50 -H6R C19 C22 H6 108.621 1.50 -H6R C19 C22 H7 108.621 1.50 -H6R H6 C22 H7 107.535 1.50 -H6R C22 C19 C20 110.294 1.95 -H6R C22 C19 N18 111.088 1.73 -H6R C22 C19 H19 108.224 1.50 -H6R C20 C19 N18 110.921 1.74 -H6R C20 C19 H19 108.186 1.50 -H6R N18 C19 H19 108.161 1.50 -H6R C19 N18 C02 121.950 1.76 -H6R C19 N18 H24 119.019 1.92 -H6R C02 N18 H24 119.031 1.83 -H6R O21 C20 C19 120.289 1.60 -H6R O21 C20 H5 120.163 1.50 -H6R C19 C20 H5 119.547 2.53 +H6R O17 C08 N07 122.231 2.09 +H6R O17 C08 C09 122.722 1.50 +H6R N07 C08 C09 115.046 1.50 +H6R C10 C09 C08 121.678 3.00 +H6R C10 C09 H14 119.358 3.00 +H6R C08 C09 H14 118.964 1.50 +H6R C11 C10 C09 127.111 3.00 +H6R C11 C10 H1 116.343 1.50 +H6R C09 C10 H1 116.546 1.95 +H6R C10 C11 C12 121.141 3.00 +H6R C10 C11 C16 121.141 3.00 +H6R C12 C11 C16 117.719 1.50 +H6R C11 C12 C13 120.945 1.50 +H6R C11 C12 H16 119.401 1.50 +H6R C13 C12 H16 119.654 1.50 +H6R C12 C13 C14 120.233 1.50 +H6R C12 C13 H3 119.828 1.50 +H6R C14 C13 H3 119.939 1.50 +H6R C13 C14 C15 119.925 1.50 +H6R C13 C14 H17 120.037 1.50 +H6R C15 C14 H17 120.037 1.50 +H6R C16 C15 C14 120.233 1.50 +H6R C16 C15 H4 119.828 1.50 +H6R C14 C15 H4 119.939 1.50 +H6R C11 C16 C15 120.945 1.50 +H6R C11 C16 H18 119.401 1.50 +H6R C15 C16 H18 119.654 1.50 +H6R C05 C06 H13 180.000 3.00 +H6R C04 C05 C06 180.000 3.00 +H6R C03 C04 C05 111.753 2.66 +H6R C03 C04 H11 109.318 3.00 +H6R C03 C04 H12 109.318 3.00 +H6R C05 C04 H11 109.031 2.15 +H6R C05 C04 H12 109.031 2.15 +H6R H11 C04 H12 106.255 3.00 +H6R C02 C03 N07 111.523 3.00 +H6R C02 C03 C04 109.984 1.59 +H6R C02 C03 H10 107.861 1.50 +H6R N07 C03 C04 111.010 2.29 +H6R N07 C03 H10 107.845 1.50 +H6R C04 C03 H10 108.689 3.00 +H6R C08 N07 C03 122.593 1.71 +H6R C08 N07 H23 118.134 2.26 +H6R C03 N07 H23 119.273 1.59 +H6R N18 C02 O01 122.897 1.50 +H6R N18 C02 C03 116.628 2.03 +H6R O01 C02 C03 120.475 1.57 +H6R N26 C27 O28 126.296 1.50 +H6R N26 C27 C23 108.169 1.50 +H6R O28 C27 C23 125.535 2.29 +H6R C27 N26 C25 114.148 1.50 +H6R C27 N26 H25 122.498 1.50 +H6R C25 N26 H25 123.347 1.87 +H6R N26 C25 C24 103.245 1.50 +H6R N26 C25 H21 111.077 1.50 +H6R N26 C25 H22 111.077 1.50 +H6R C24 C25 H21 111.142 1.50 +H6R C24 C25 H22 111.142 1.50 +H6R H21 C25 H22 108.734 1.82 +H6R C25 C24 C23 103.663 1.50 +H6R C25 C24 H8 110.795 1.50 +H6R C25 C24 H9 110.795 1.50 +H6R C23 C24 H8 110.835 1.50 +H6R C23 C24 H9 110.835 1.50 +H6R H8 C24 H9 108.955 1.50 +H6R C27 C23 C24 103.736 1.50 +H6R C27 C23 C22 112.320 3.00 +H6R C27 C23 H20 107.963 3.00 +H6R C24 C23 C22 116.361 3.00 +H6R C24 C23 H20 108.485 3.00 +H6R C22 C23 H20 108.400 2.05 +H6R C23 C22 C19 112.811 3.00 +H6R C23 C22 H6 108.658 1.50 +H6R C23 C22 H7 108.658 1.50 +H6R C19 C22 H6 108.545 1.50 +H6R C19 C22 H7 108.545 1.50 +H6R H6 C22 H7 107.599 1.64 +H6R C22 C19 C20 110.184 3.00 +H6R C22 C19 N18 110.881 3.00 +H6R C22 C19 H19 108.256 1.68 +H6R C20 C19 N18 111.403 3.00 +H6R C20 C19 H19 107.983 3.00 +H6R N18 C19 H19 108.138 1.50 +H6R C19 N18 C02 121.846 2.97 +H6R C19 N18 H24 118.913 3.00 +H6R C02 N18 H24 119.241 3.00 +H6R O21 C20 C19 123.127 3.00 +H6R O21 C20 H5 123.039 1.92 +H6R C19 C20 H5 113.834 3.00 loop_ _chem_comp_tor.comp_id @@ -241,31 +298,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -H6R sp2_sp2_19 O17 C08 N07 C03 0.000 5.0 2 -H6R sp2_sp2_23 O17 C08 C09 C10 0.000 5.0 2 -H6R other_tor_1 C04 C05 C06 H13 180.000 10.0 1 -H6R sp3_sp3_46 C06 C05 C04 C03 180.000 10.0 3 -H6R sp3_sp3_37 C02 C03 C04 C05 180.000 10.0 3 -H6R sp2_sp3_31 C08 N07 C03 C02 0.000 10.0 6 -H6R sp2_sp3_25 N18 C02 C03 N07 0.000 10.0 6 -H6R sp2_sp2_7 O01 C02 N18 C19 0.000 5.0 2 -H6R sp2_sp2_3 O28 C27 N26 C25 180.000 5.0 2 -H6R sp2_sp3_11 O28 C27 C23 C22 -60.000 10.0 6 -H6R sp2_sp3_1 C27 N26 C25 C24 0.000 10.0 6 -H6R sp3_sp3_1 C23 C24 C25 N26 60.000 10.0 3 -H6R sp3_sp3_13 C22 C23 C24 C25 180.000 10.0 3 -H6R sp3_sp3_19 C19 C22 C23 C27 180.000 10.0 3 -H6R sp3_sp3_28 C20 C19 C22 C23 180.000 10.0 3 -H6R sp2_sp3_19 C02 N18 C19 C22 0.000 10.0 6 -H6R sp2_sp3_13 O21 C20 C19 C22 0.000 10.0 6 -H6R sp2_sp2_13 C08 C09 C10 C11 180.000 5.0 2 -H6R sp2_sp2_9 C09 C10 C11 C12 180.000 5.0 2 -H6R const_sp2_sp2_3 C10 C11 C12 C13 180.000 5.0 2 -H6R const_23 C10 C11 C16 C15 180.000 10.0 2 -H6R const_sp2_sp2_5 C11 C12 C13 C14 0.000 5.0 2 -H6R const_sp2_sp2_9 C12 C13 C14 C15 0.000 5.0 2 -H6R const_13 C13 C14 C15 C16 0.000 10.0 2 -H6R const_17 C14 C15 C16 C11 0.000 10.0 2 +H6R sp2_sp2_1 O17 C08 N07 C03 0.000 5.0 2 +H6R sp2_sp2_2 O17 C08 C09 C10 0.000 5.0 2 +H6R sp3_sp3_1 C02 C03 C04 C05 180.000 10.0 3 +H6R sp2_sp3_1 C08 N07 C03 C02 0.000 20.0 6 +H6R sp2_sp3_2 N18 C02 C03 N07 0.000 20.0 6 +H6R sp2_sp2_3 O01 C02 N18 C19 0.000 5.0 2 +H6R sp2_sp2_4 O28 C27 N26 C25 180.000 5.0 1 +H6R sp2_sp3_3 O28 C27 C23 C22 -60.000 20.0 6 +H6R sp2_sp3_4 C27 N26 C25 C24 0.000 20.0 6 +H6R sp3_sp3_2 C23 C24 C25 N26 60.000 10.0 3 +H6R sp3_sp3_3 C22 C23 C24 C25 180.000 10.0 3 +H6R sp3_sp3_4 C19 C22 C23 C27 180.000 10.0 3 +H6R sp3_sp3_5 C20 C19 C22 C23 180.000 10.0 3 +H6R sp2_sp3_5 C02 N18 C19 C22 0.000 20.0 6 +H6R sp2_sp3_6 O21 C20 C19 C22 0.000 20.0 6 +H6R sp2_sp2_5 C08 C09 C10 C11 180.000 5.0 2 +H6R sp2_sp2_6 C09 C10 C11 C12 180.000 5.0 2 +H6R const_0 C10 C11 C12 C13 180.000 0.0 1 +H6R const_1 C10 C11 C16 C15 180.000 0.0 1 +H6R const_2 C11 C12 C13 C14 0.000 0.0 1 +H6R const_3 C12 C13 C14 C15 0.000 0.0 1 +H6R const_4 C13 C14 C15 C16 0.000 0.0 1 +H6R const_5 C14 C15 C16 C11 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -284,50 +339,71 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -H6R plan-1 C10 0.020 -H6R plan-1 C11 0.020 -H6R plan-1 C12 0.020 -H6R plan-1 C13 0.020 -H6R plan-1 C14 0.020 -H6R plan-1 C15 0.020 -H6R plan-1 C16 0.020 -H6R plan-1 H16 0.020 -H6R plan-1 H17 0.020 -H6R plan-1 H18 0.020 -H6R plan-1 H3 0.020 -H6R plan-1 H4 0.020 -H6R plan-2 C08 0.020 -H6R plan-2 C09 0.020 -H6R plan-2 N07 0.020 -H6R plan-2 O17 0.020 -H6R plan-3 C08 0.020 -H6R plan-3 C09 0.020 -H6R plan-3 C10 0.020 -H6R plan-3 H14 0.020 -H6R plan-4 C09 0.020 -H6R plan-4 C10 0.020 -H6R plan-4 C11 0.020 -H6R plan-4 H1 0.020 -H6R plan-5 C02 0.020 -H6R plan-5 C03 0.020 -H6R plan-5 N18 0.020 -H6R plan-5 O01 0.020 -H6R plan-6 C23 0.020 -H6R plan-6 C27 0.020 -H6R plan-6 N26 0.020 -H6R plan-6 O28 0.020 -H6R plan-7 C25 0.020 -H6R plan-7 C27 0.020 -H6R plan-7 H25 0.020 -H6R plan-7 N26 0.020 -H6R plan-8 C02 0.020 -H6R plan-8 C19 0.020 -H6R plan-8 H24 0.020 -H6R plan-8 N18 0.020 -H6R plan-9 C19 0.020 -H6R plan-9 C20 0.020 -H6R plan-9 H5 0.020 -H6R plan-9 O21 0.020 +H6R plan-1 C10 0.020 +H6R plan-1 C11 0.020 +H6R plan-1 C12 0.020 +H6R plan-1 C13 0.020 +H6R plan-1 C14 0.020 +H6R plan-1 C15 0.020 +H6R plan-1 C16 0.020 +H6R plan-1 H16 0.020 +H6R plan-1 H17 0.020 +H6R plan-1 H18 0.020 +H6R plan-1 H3 0.020 +H6R plan-1 H4 0.020 +H6R plan-2 C08 0.020 +H6R plan-2 C09 0.020 +H6R plan-2 N07 0.020 +H6R plan-2 O17 0.020 +H6R plan-3 C08 0.020 +H6R plan-3 C09 0.020 +H6R plan-3 C10 0.020 +H6R plan-3 H14 0.020 +H6R plan-4 C09 0.020 +H6R plan-4 C10 0.020 +H6R plan-4 C11 0.020 +H6R plan-4 H1 0.020 +H6R plan-5 C03 0.020 +H6R plan-5 C08 0.020 +H6R plan-5 H23 0.020 +H6R plan-5 N07 0.020 +H6R plan-6 C02 0.020 +H6R plan-6 C03 0.020 +H6R plan-6 N18 0.020 +H6R plan-6 O01 0.020 +H6R plan-7 C23 0.020 +H6R plan-7 C27 0.020 +H6R plan-7 N26 0.020 +H6R plan-7 O28 0.020 +H6R plan-8 C25 0.020 +H6R plan-8 C27 0.020 +H6R plan-8 H25 0.020 +H6R plan-8 N26 0.020 +H6R plan-9 C02 0.020 +H6R plan-9 C19 0.020 +H6R plan-9 H24 0.020 +H6R plan-9 N18 0.020 +H6R plan-10 C19 0.020 +H6R plan-10 C20 0.020 +H6R plan-10 H5 0.020 +H6R plan-10 O21 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +H6R ring-1 C27 NO +H6R ring-1 N26 NO +H6R ring-1 C25 NO +H6R ring-1 C24 NO +H6R ring-1 C23 NO +H6R ring-2 C11 YES +H6R ring-2 C12 YES +H6R ring-2 C13 YES +H6R ring-2 C14 YES +H6R ring-2 C15 YES +H6R ring-2 C16 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -335,19 +411,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -H6R InChI InChI 1.03 InChI=1S/C21H23N3O4/c1-2-6-18(24-19(26)10-9-15-7-4-3-5-8-15)21(28)23-17(14-25)13-16-11-12-22-20(16)27/h1,3-5,7-10,14,16-18H,6,11-13H2,(H,22,27)(H,23,28)(H,24,26)/b10-9+/t16-,17-,18-/m0/s1 -H6R InChIKey InChI 1.03 QZMKOYAKHMOPIL-GIGACSBGSA-N -H6R SMILES_CANONICAL CACTVS 3.385 O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC#C)NC(=O)/C=C/c2ccccc2 -H6R SMILES CACTVS 3.385 O=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC#C)NC(=O)C=Cc2ccccc2 -H6R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C#CC[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)NC(=O)/C=C/c2ccccc2 -H6R SMILES "OpenEye OEToolkits" 2.0.7 C#CCC(C(=O)NC(CC1CCNC1=O)C=O)NC(=O)C=Cc2ccccc2 +H6R InChI InChI 1.03 "InChI=1S/C21H23N3O4/c1-2-6-18(24-19(26)10-9-15-7-4-3-5-8-15)21(28)23-17(14-25)13-16-11-12-22-20(16)27/h1,3-5,7-10,14,16-18H,6,11-13H2,(H,22,27)(H,23,28)(H,24,26)/b10-9+/t16-,17-,18-/m0/s1" +H6R InChIKey InChI 1.03 QZMKOYAKHMOPIL-GIGACSBGSA-N +H6R SMILES_CANONICAL CACTVS 3.385 "O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC#C)NC(=O)/C=C/c2ccccc2" +H6R SMILES CACTVS 3.385 "O=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC#C)NC(=O)C=Cc2ccccc2" +H6R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C#CC[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)NC(=O)/C=C/c2ccccc2" +H6R SMILES "OpenEye OEToolkits" 2.0.7 "C#CCC(C(=O)NC(CC1CCNC1=O)C=O)NC(=O)C=Cc2ccccc2" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -H6R acedrg 243 "dictionary generator" -H6R acedrg_database 11 "data source" -H6R rdkit 2017.03.2 "Chemoinformatics tool" -H6R refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H6R acedrg 326 "dictionary generator" +H6R acedrg_database 12 "data source" +H6R rdkit 2023.03.3 "Chemoinformatics tool" +H6R servalcat 0.4.120 'optimization tool' diff --git a/h/H76.cif b/h/H76.cif index b7adbdbfa..4969047c4 100644 --- a/h/H76.cif +++ b/h/H76.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,71 +7,99 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -H76 H76 (2S,3S,4R,5S)-2-ethynyl-5-methylpyrrolidine-3,4-diol NON-POLYMER 21 10 . -# +H76 H76 "(2S,3S,4R,5S)-2-ethynyl-5-methylpyrrolidine-3,4-diol" NON-POLYMER 21 10 . + data_comp_H76 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -H76 CAG C CSP 0 4.344 6.824 5.959 -H76 CAF C CSP 0 4.868 6.179 6.787 -H76 CAD C CH1 0 5.509 5.284 7.768 -H76 NAE N NT1 0 6.947 5.116 7.504 -H76 CAA C CH1 0 7.259 3.703 7.208 -H76 CAH C CH3 0 8.693 3.308 7.535 -H76 CAB C CH1 0 6.159 2.974 7.999 -H76 OAI O OH1 0 6.482 2.867 9.382 -H76 CAC C CH1 0 4.948 3.864 7.706 -H76 OAJ O OH1 0 3.911 3.681 8.658 -H76 H1 H H 0 3.925 7.361 5.296 -H76 H2 H H 0 5.368 5.660 8.675 -H76 H3 H H 0 7.466 5.445 8.147 -H76 H5 H H 0 7.108 3.553 6.241 -H76 H6 H H 0 8.702 2.423 7.935 -H76 H7 H H 0 9.081 3.944 8.156 -H76 H8 H H 0 9.218 3.295 6.718 -H76 H9 H H 0 6.007 2.075 7.613 -H76 H10 H H 0 5.889 3.266 9.841 -H76 H11 H H 0 4.610 3.663 6.798 -H76 H12 H H 0 3.265 4.195 8.458 +H76 CAG C1 C CSP 0 4.435 6.909 6.051 +H76 CAF C2 C CSP 0 4.914 6.182 6.844 +H76 CAD C3 C CH1 0 5.517 5.270 7.835 +H76 NAE N1 N N31 0 6.961 5.109 7.586 +H76 CAA C4 C CH1 0 7.253 3.736 7.142 +H76 CAH C5 C CH3 0 8.706 3.375 7.416 +H76 CAB C6 C CH1 0 6.152 2.929 7.852 +H76 OAI O1 O OH1 0 6.465 2.611 9.206 +H76 CAC C7 C CH1 0 4.932 3.858 7.735 +H76 OAJ O2 O OH1 0 3.966 3.657 8.759 +H76 H1 H1 H H 0 4.048 7.498 5.410 +H76 H2 H2 H H 0 5.369 5.626 8.733 +H76 H3 H3 H H 0 7.318 5.718 7.055 +H76 H5 H5 H H 0 7.111 3.690 6.160 +H76 H6 H6 H H 0 8.872 2.459 7.136 +H76 H7 H7 H H 0 8.891 3.461 8.367 +H76 H8 H8 H H 0 9.289 3.975 6.919 +H76 H9 H9 H H 0 5.975 2.092 7.355 +H76 H10 H10 H H 0 5.904 2.059 9.504 +H76 H11 H11 H H 0 4.497 3.719 6.855 +H76 H12 H12 H H 0 3.554 2.937 8.621 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +H76 CAG C(CC[5])(H) +H76 CAF C(C[5]C[5]N[5]H)(CH) +H76 CAD C[5](C[5]C[5]HO)(N[5]C[5]H)(CC)(H){1|C<4>,1|O<2>,2|H<1>} +H76 NAE N[5](C[5]C[5]CH)2(H){2|H<1>,2|O<2>} +H76 CAA C[5](C[5]C[5]HO)(N[5]C[5]H)(CH3)(H){1|C<2>,1|O<2>,2|H<1>} +H76 CAH C(C[5]C[5]N[5]H)(H)3 +H76 CAB C[5](C[5]C[5]HO)(C[5]N[5]CH)(OH)(H){1|C<2>,2|H<1>} +H76 OAI O(C[5]C[5]2H)(H) +H76 CAC C[5](C[5]C[5]HO)(C[5]N[5]CH)(OH)(H){1|C<4>,2|H<1>} +H76 OAJ O(C[5]C[5]2H)(H) +H76 H1 H(CC) +H76 H2 H(C[5]C[5]N[5]C) +H76 H3 H(N[5]C[5]2) +H76 H5 H(C[5]C[5]N[5]C) +H76 H6 H(CC[5]HH) +H76 H7 H(CC[5]HH) +H76 H8 H(CC[5]HH) +H76 H9 H(C[5]C[5]2O) +H76 H10 H(OC[5]) +H76 H11 H(C[5]C[5]2O) +H76 H12 H(OC[5]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -H76 CAG CAF TRIPLE n 1.174 0.0107 1.174 0.0107 -H76 CAF CAD SINGLE n 1.474 0.0100 1.474 0.0100 -H76 NAE CAA SINGLE n 1.475 0.0100 1.475 0.0100 -H76 CAA CAH SINGLE n 1.520 0.0100 1.520 0.0100 -H76 CAA CAB SINGLE n 1.539 0.0102 1.539 0.0102 -H76 CAD NAE SINGLE n 1.468 0.0152 1.468 0.0152 -H76 CAD CAC SINGLE n 1.526 0.0122 1.526 0.0122 -H76 CAB CAC SINGLE n 1.531 0.0122 1.531 0.0122 -H76 CAC OAJ SINGLE n 1.419 0.0112 1.419 0.0112 -H76 CAB OAI SINGLE n 1.421 0.0100 1.421 0.0100 -H76 CAG H1 SINGLE n 1.048 0.0100 0.950 0.0200 -H76 CAD H2 SINGLE n 1.089 0.0100 0.991 0.0142 -H76 NAE H3 SINGLE n 1.036 0.0160 0.890 0.0200 -H76 CAA H5 SINGLE n 1.089 0.0100 0.990 0.0135 -H76 CAH H6 SINGLE n 1.089 0.0100 0.971 0.0169 -H76 CAH H7 SINGLE n 1.089 0.0100 0.971 0.0169 -H76 CAH H8 SINGLE n 1.089 0.0100 0.971 0.0169 -H76 CAB H9 SINGLE n 1.089 0.0100 0.990 0.0168 -H76 OAI H10 SINGLE n 0.970 0.0120 0.849 0.0200 -H76 CAC H11 SINGLE n 1.089 0.0100 0.988 0.0200 -H76 OAJ H12 SINGLE n 0.970 0.0120 0.849 0.0200 +H76 CAG CAF TRIPLE n 1.177 0.0127 1.177 0.0127 +H76 CAF CAD SINGLE n 1.474 0.0100 1.474 0.0100 +H76 NAE CAA SINGLE n 1.470 0.0127 1.470 0.0127 +H76 CAA CAH SINGLE n 1.515 0.0165 1.515 0.0165 +H76 CAA CAB SINGLE n 1.533 0.0123 1.533 0.0123 +H76 CAD NAE SINGLE n 1.465 0.0161 1.465 0.0161 +H76 CAD CAC SINGLE n 1.526 0.0137 1.526 0.0137 +H76 CAB CAC SINGLE n 1.532 0.0111 1.532 0.0111 +H76 CAC OAJ SINGLE n 1.420 0.0118 1.420 0.0118 +H76 CAB OAI SINGLE n 1.422 0.0100 1.422 0.0100 +H76 CAG H1 SINGLE n 1.044 0.0220 0.953 0.0200 +H76 CAD H2 SINGLE n 1.092 0.0100 0.977 0.0100 +H76 NAE H3 SINGLE n 1.018 0.0520 0.879 0.0200 +H76 CAA H5 SINGLE n 1.092 0.0100 0.991 0.0163 +H76 CAH H6 SINGLE n 1.092 0.0100 0.973 0.0102 +H76 CAH H7 SINGLE n 1.092 0.0100 0.973 0.0102 +H76 CAH H8 SINGLE n 1.092 0.0100 0.973 0.0102 +H76 CAB H9 SINGLE n 1.092 0.0100 0.990 0.0188 +H76 OAI H10 SINGLE n 0.972 0.0180 0.839 0.0200 +H76 CAC H11 SINGLE n 1.092 0.0100 0.989 0.0200 +H76 OAJ H12 SINGLE n 0.972 0.0180 0.839 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -80,43 +107,44 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -H76 CAF CAG H1 179.124 1.50 -H76 CAG CAF CAD 175.946 2.62 -H76 CAF CAD NAE 112.395 3.00 -H76 CAF CAD CAC 111.690 2.21 -H76 CAF CAD H2 108.916 2.10 -H76 NAE CAD CAC 103.104 2.01 -H76 NAE CAD H2 110.535 1.50 -H76 CAC CAD H2 109.914 1.68 -H76 CAA NAE CAD 109.056 3.00 -H76 CAA NAE H3 110.078 2.70 -H76 CAD NAE H3 114.884 3.00 -H76 NAE CAA CAH 111.633 2.37 -H76 NAE CAA CAB 103.104 2.01 -H76 NAE CAA H5 108.836 1.79 -H76 CAH CAA CAB 116.281 2.92 -H76 CAH CAA H5 109.109 1.50 -H76 CAB CAA H5 109.485 1.57 -H76 CAA CAH H6 109.537 1.50 -H76 CAA CAH H7 109.537 1.50 -H76 CAA CAH H8 109.537 1.50 -H76 H6 CAH H7 109.421 1.50 -H76 H6 CAH H8 109.421 1.50 -H76 H7 CAH H8 109.421 1.50 -H76 CAA CAB CAC 103.086 2.24 -H76 CAA CAB OAI 111.549 2.36 -H76 CAA CAB H9 109.851 1.50 -H76 CAC CAB OAI 111.828 2.48 -H76 CAC CAB H9 109.344 1.50 -H76 OAI CAB H9 110.147 1.64 -H76 CAB OAI H10 108.584 1.68 -H76 CAD CAC CAB 104.443 2.26 -H76 CAD CAC OAJ 111.164 2.38 -H76 CAD CAC H11 110.518 1.74 -H76 CAB CAC OAJ 111.828 2.48 -H76 CAB CAC H11 109.344 1.50 -H76 OAJ CAC H11 110.147 1.64 -H76 CAC OAJ H12 108.584 1.68 +H76 CAF CAG H1 180.000 3.00 +H76 CAG CAF CAD 180.000 3.00 +H76 CAF CAD NAE 110.487 1.50 +H76 CAF CAD CAC 111.454 3.00 +H76 CAF CAD H2 109.578 1.50 +H76 NAE CAD CAC 103.539 3.00 +H76 NAE CAD H2 110.462 1.67 +H76 CAC CAD H2 110.010 2.80 +H76 CAA NAE CAD 108.354 3.00 +H76 CAA NAE H3 112.222 3.00 +H76 CAD NAE H3 114.363 3.00 +H76 NAE CAA CAH 110.874 1.50 +H76 NAE CAA CAB 103.539 3.00 +H76 NAE CAA H5 109.010 2.86 +H76 CAH CAA CAB 116.198 3.00 +H76 CAH CAA H5 109.027 1.85 +H76 CAB CAA H5 109.475 1.67 +H76 CAA CAH H6 109.563 1.50 +H76 CAA CAH H7 109.563 1.50 +H76 CAA CAH H8 109.563 1.50 +H76 H6 CAH H7 109.384 1.50 +H76 H6 CAH H8 109.384 1.50 +H76 H7 CAH H8 109.384 1.50 +H76 CAA CAB CAC 103.422 3.00 +H76 CAA CAB OAI 111.517 3.00 +H76 CAA CAB H9 110.222 1.62 +H76 CAC CAB OAI 111.626 3.00 +H76 CAC CAB H9 109.597 1.50 +H76 OAI CAB H9 110.154 2.50 +H76 CAB OAI H10 108.554 2.58 +H76 CAD CAC CAB 104.595 3.00 +H76 CAD CAC OAJ 110.776 3.00 +H76 CAD CAC H11 110.510 3.00 +H76 CAB CAC OAJ 111.626 3.00 +H76 CAB CAC H11 109.597 1.50 +H76 OAJ CAC H11 110.154 2.50 +H76 CAC OAJ H12 108.554 2.58 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -127,15 +155,15 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -H76 other_tor_1 CAD CAF CAG H1 180.000 10.0 1 -H76 sp3_sp3_3 CAF CAD NAE CAA -60.000 10.0 3 -H76 sp3_sp3_44 OAJ CAC CAD CAF 180.000 10.0 3 -H76 sp3_sp3_9 CAH CAA NAE CAD 180.000 10.0 3 -H76 sp3_sp3_31 NAE CAA CAH H6 180.000 10.0 3 -H76 sp3_sp3_17 CAH CAA CAB OAI 60.000 10.0 3 -H76 sp3_sp3_52 CAA CAB OAI H10 180.000 10.0 3 -H76 sp3_sp3_26 OAI CAB CAC OAJ -60.000 10.0 3 -H76 sp3_sp3_49 CAD CAC OAJ H12 180.000 10.0 3 +H76 sp3_sp3_1 CAF CAD NAE CAA -60.000 10.0 3 +H76 sp3_sp3_2 OAJ CAC CAD CAF 180.000 10.0 3 +H76 sp3_sp3_3 CAH CAA NAE CAD 180.000 10.0 3 +H76 sp3_sp3_4 NAE CAA CAH H6 180.000 10.0 3 +H76 sp3_sp3_5 CAH CAA CAB OAI 60.000 10.0 3 +H76 sp3_sp3_6 CAA CAB OAI H10 180.000 10.0 3 +H76 sp3_sp3_7 OAI CAB CAC OAJ -60.000 10.0 3 +H76 sp3_sp3_8 CAD CAC OAJ H12 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -144,30 +172,43 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -H76 chir_1 CAD NAE CAC CAF positive -H76 chir_2 CAA NAE CAB CAH positive -H76 chir_3 CAB OAI CAC CAA negative -H76 chir_4 CAC OAJ CAB CAD positive -H76 chir_5 NAE CAD CAA H3 both +H76 chir_1 CAD NAE CAC CAF positive +H76 chir_2 CAA NAE CAB CAH positive +H76 chir_3 CAB OAI CAC CAA negative +H76 chir_4 CAC OAJ CAB CAD positive +H76 chir_5 NAE CAD CAA H3 both + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +H76 ring-1 CAD NO +H76 ring-1 NAE NO +H76 ring-1 CAA NO +H76 ring-1 CAB NO +H76 ring-1 CAC NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -H76 SMILES ACDLabs 12.01 C(#C)C1NC(C)C(O)C1O -H76 InChI InChI 1.03 InChI=1S/C7H11NO2/c1-3-5-7(10)6(9)4(2)8-5/h1,4-10H,2H3/t4-,5-,6+,7-/m0/s1 -H76 InChIKey InChI 1.03 GZJFMFYHQIVXNV-YTLHQDLWSA-N -H76 SMILES_CANONICAL CACTVS 3.385 C[C@@H]1N[C@@H](C#C)[C@H](O)[C@@H]1O -H76 SMILES CACTVS 3.385 C[CH]1N[CH](C#C)[CH](O)[CH]1O -H76 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 C[C@H]1[C@H]([C@H]([C@@H](N1)C#C)O)O -H76 SMILES "OpenEye OEToolkits" 1.9.2 CC1C(C(C(N1)C#C)O)O +H76 SMILES ACDLabs 12.01 "C(#C)C1NC(C)C(O)C1O" +H76 InChI InChI 1.03 "InChI=1S/C7H11NO2/c1-3-5-7(10)6(9)4(2)8-5/h1,4-10H,2H3/t4-,5-,6+,7-/m0/s1" +H76 InChIKey InChI 1.03 GZJFMFYHQIVXNV-YTLHQDLWSA-N +H76 SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1N[C@@H](C#C)[C@H](O)[C@@H]1O" +H76 SMILES CACTVS 3.385 "C[CH]1N[CH](C#C)[CH](O)[CH]1O" +H76 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H]1[C@H]([C@H]([C@@H](N1)C#C)O)O" +H76 SMILES "OpenEye OEToolkits" 1.9.2 "CC1C(C(C(N1)C#C)O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -H76 acedrg 243 "dictionary generator" -H76 acedrg_database 11 "data source" -H76 rdkit 2017.03.2 "Chemoinformatics tool" -H76 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H76 acedrg 326 "dictionary generator" +H76 acedrg_database 12 "data source" +H76 rdkit 2023.03.3 "Chemoinformatics tool" +H76 servalcat 0.4.120 'optimization tool' diff --git a/h/H8A.cif b/h/H8A.cif index 21a43e2a7..f421ed006 100644 --- a/h/H8A.cif +++ b/h/H8A.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,112 +7,159 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -H8A H8A 3-{[(3R)-7,9-diamino-3-methyl-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]oxy}benzonitrile NON-POLYMER 40 25 . -# +H8A H8A "3-{[(3R)-7,9-diamino-3-methyl-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]oxy}benzonitrile" NON-POLYMER 40 25 . + data_comp_H8A -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -H8A C2 C CR6 0 28.356 -16.048 -4.626 -H8A C3 C CR16 0 28.515 -15.934 -6.035 -H8A C4 C CR66 0 27.515 -15.295 -6.805 -H8A C5 C CR66 0 26.362 -14.780 -6.161 -H8A C6 C CR56 0 26.233 -14.914 -4.759 -H8A C7 C CR56 0 27.211 -15.536 -4.011 -H8A C8 C CR6 0 25.373 -14.134 -7.020 -H8A O1 O O2 0 29.306 -16.672 -3.818 -H8A C10 C CR6 0 26.709 -14.572 -8.873 -H8A C14 C CR6 0 30.673 -16.453 -3.975 -H8A C15 C CR16 0 31.490 -17.541 -4.220 -H8A C16 C CR16 0 32.854 -17.346 -4.378 -H8A C17 C CR16 0 33.410 -16.075 -4.293 -H8A C18 C CR6 0 32.578 -14.991 -4.045 -H8A N9 N NRD6 0 25.575 -14.051 -8.342 -H8A N11 N NRD6 0 27.686 -15.190 -8.163 -H8A N12 N NH2 0 24.245 -13.612 -6.515 -H8A N13 N NH2 0 26.875 -14.470 -10.193 -H8A C19 C CR16 0 31.205 -15.174 -3.884 -H8A C20 C CSP 0 33.128 -13.661 -3.952 -H8A N21 N NSP 0 33.608 -12.618 -3.853 -H8A C22 C CH1 0 26.767 -15.511 -2.566 -H8A C23 C CH2 0 25.348 -14.928 -2.655 -H8A O24 O O2 0 25.163 -14.454 -4.034 -H8A C25 C CH3 0 27.686 -14.697 -1.681 -H8A H1 H H 0 29.284 -16.279 -6.459 -H8A H2 H H 0 31.125 -18.408 -4.280 -H8A H3 H H 0 33.411 -18.089 -4.546 -H8A H4 H H 0 34.336 -15.955 -4.402 -H8A H5 H H 0 24.289 -12.999 -5.886 -H8A H6 H H 0 23.463 -13.884 -6.814 -H8A H7 H H 0 26.717 -13.707 -10.595 -H8A H8 H H 0 27.143 -15.166 -10.654 -H8A H9 H H 0 30.642 -14.440 -3.717 -H8A H10 H H 0 26.718 -16.441 -2.215 -H8A H11 H H 0 25.242 -14.185 -2.028 -H8A H12 H H 0 24.686 -15.616 -2.446 -H8A H13 H H 0 27.353 -14.716 -0.770 -H8A H14 H H 0 27.711 -13.782 -2.001 -H8A H15 H H 0 28.578 -15.077 -1.710 +H8A C2 C1 C CR6 0 28.424 -15.632 -4.638 +H8A C3 C2 C CR16 0 28.523 -15.484 -6.021 +H8A C4 C3 C CR66 0 27.411 -15.064 -6.780 +H8A C5 C4 C CR66 0 26.187 -14.772 -6.138 +H8A C6 C5 C CR56 0 26.136 -14.931 -4.747 +H8A C7 C6 C CR56 0 27.210 -15.334 -4.006 +H8A C8 C7 C CR6 0 25.085 -14.344 -6.983 +H8A O1 O1 O O 0 29.434 -16.036 -3.737 +H8A C10 C8 C CR6 0 26.477 -14.537 -8.834 +H8A C14 C9 C CR6 0 30.825 -15.994 -3.914 +H8A C15 C10 C CR16 0 31.462 -16.889 -3.077 +H8A C16 C11 C CR16 0 32.840 -16.998 -3.112 +H8A C17 C12 C CR16 0 33.598 -16.227 -3.977 +H8A C18 C13 C CR6 0 32.952 -15.335 -4.817 +H8A N9 N1 N N20 0 25.254 -14.237 -8.298 +H8A N11 N2 N N20 0 27.562 -14.947 -8.138 +H8A N12 N3 N NH2 0 23.864 -14.038 -6.507 +H8A N13 N4 N NH2 0 26.607 -14.415 -10.167 +H8A C19 C14 C CR16 0 31.563 -15.221 -4.797 +H8A C20 C15 C CSP 0 33.711 -14.518 -5.728 +H8A N21 N5 N NSP 0 34.314 -13.870 -6.451 +H8A C22 C16 C CH1 0 26.803 -15.382 -2.548 +H8A C23 C17 C CH2 0 25.268 -15.133 -2.669 +H8A O24 O2 O O 0 25.008 -14.676 -4.026 +H8A C25 C18 C CH3 0 27.508 -14.347 -1.678 +H8A H1 H1 H H 0 29.329 -15.684 -6.460 +H8A H2 H2 H H 0 30.959 -17.423 -2.481 +H8A H3 H3 H H 0 33.269 -17.607 -2.536 +H8A H4 H4 H H 0 34.537 -16.309 -3.992 +H8A H5 H5 H H 0 23.227 -13.783 -7.053 +H8A H6 H6 H H 0 23.688 -14.087 -5.653 +H8A H7 H7 H H 0 25.922 -14.151 -10.649 +H8A H8 H8 H H 0 27.376 -14.600 -10.549 +H8A H9 H9 H H 0 31.135 -14.604 -5.364 +H8A H10 H10 H H 0 26.971 -16.290 -2.195 +H8A H11 H11 H H 0 24.779 -15.962 -2.497 +H8A H12 H12 H H 0 24.968 -14.459 -2.025 +H8A H13 H13 H H 0 27.168 -14.403 -0.765 +H8A H14 H14 H H 0 27.344 -13.453 -2.034 +H8A H15 H15 H H 0 28.467 -14.525 -1.678 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +H8A C2 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a,6a]H)(OC[6a]){1|C<3>,1|H<1>,1|N<2>,1|O<2>,2|C<4>} +H8A C3 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[5,6a]O)(H){1|C<4>,3|C<3>} +H8A C4 C[6a,6a](C[6a,6a]C[5,6a]C[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|C<3>,1|N<2>,2|N<3>,2|O<2>} +H8A C5 C[6a,6a](C[5,6a]C[5,6a]O[5])(C[6a,6a]C[6a]N[6a])(C[6a]N[6a]N){1|H<1>,2|C<3>,2|C<4>} +H8A C6 C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]C[5])(O[5]C[5]){1|C<3>,1|C<4>,1|N<3>,1|O<2>,2|N<2>,3|H<1>} +H8A C7 C[5,6a](C[5,6a]C[6a,6a]O[5])(C[6a]C[6a]O)(C[5]C[5]CH){2|C<3>,3|H<1>} +H8A C8 C[6a](C[6a,6a]C[6a,6a]C[5,6a])(N[6a]C[6a])(NHH){1|N<2>,1|N<3>,1|O<2>,2|C<3>} +H8A O1 O(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2) +H8A C10 C[6a](N[6a]C[6a,6a])(N[6a]C[6a])(NHH){1|N<3>,2|C<3>} +H8A C14 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<2>,1|C<3>,1|H<1>} +H8A C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +H8A C16 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|O<2>} +H8A C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +H8A C18 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|H<1>,1|O<2>} +H8A N9 N[6a](C[6a]C[6a,6a]N)(C[6a]N[6a]N){2|C<3>} +H8A N11 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]N){1|H<1>,3|C<3>} +H8A N12 N(C[6a]C[6a,6a]N[6a])(H)2 +H8A N13 N(C[6a]N[6a]2)(H)2 +H8A C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +H8A C20 C(C[6a]C[6a]2)(N) +H8A N21 N(CC[6a]) +H8A C22 C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CH3)(H){1|O<2>,2|C<3>} +H8A C23 C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(H)2{2|C<3>} +H8A O24 O[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]HH){1|C<4>,1|H<1>,3|C<3>} +H8A C25 C(C[5]C[5,6a]C[5]H)(H)3 +H8A H1 H(C[6a]C[6a,6a]C[6a]) +H8A H2 H(C[6a]C[6a]2) +H8A H3 H(C[6a]C[6a]2) +H8A H4 H(C[6a]C[6a]2) +H8A H5 H(NC[6a]H) +H8A H6 H(NC[6a]H) +H8A H7 H(NC[6a]H) +H8A H8 H(NC[6a]H) +H8A H9 H(C[6a]C[6a]2) +H8A H10 H(C[5]C[5,6a]C[5]C) +H8A H11 H(C[5]C[5]O[5]H) +H8A H12 H(C[5]C[5]O[5]H) +H8A H13 H(CC[5]HH) +H8A H14 H(CC[5]HH) +H8A H15 H(CC[5]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -H8A C10 N13 SINGLE n 1.335 0.0101 1.335 0.0101 -H8A C10 N11 DOUBLE y 1.349 0.0118 1.349 0.0118 -H8A C10 N9 SINGLE y 1.348 0.0113 1.348 0.0113 -H8A C4 N11 SINGLE y 1.370 0.0100 1.370 0.0100 -H8A C8 N9 DOUBLE y 1.335 0.0100 1.335 0.0100 -H8A C3 C4 DOUBLE y 1.411 0.0100 1.411 0.0100 -H8A C4 C5 SINGLE y 1.415 0.0100 1.415 0.0100 -H8A C5 C8 SINGLE y 1.452 0.0171 1.452 0.0171 -H8A C8 N12 SINGLE n 1.341 0.0100 1.341 0.0100 -H8A C2 C3 SINGLE y 1.408 0.0156 1.408 0.0156 -H8A C5 C6 DOUBLE y 1.411 0.0100 1.411 0.0100 -H8A C2 O1 SINGLE n 1.391 0.0127 1.391 0.0127 -H8A C2 C7 DOUBLE y 1.389 0.0134 1.389 0.0134 -H8A C6 C7 SINGLE y 1.376 0.0152 1.376 0.0152 -H8A C6 O24 SINGLE n 1.372 0.0100 1.372 0.0100 -H8A C20 N21 TRIPLE n 1.149 0.0200 1.149 0.0200 -H8A C18 C20 SINGLE n 1.442 0.0100 1.442 0.0100 -H8A C18 C19 DOUBLE y 1.393 0.0100 1.393 0.0100 -H8A C14 C19 SINGLE y 1.385 0.0100 1.385 0.0100 -H8A O1 C14 SINGLE n 1.391 0.0114 1.391 0.0114 -H8A C7 C22 SINGLE n 1.513 0.0100 1.513 0.0100 -H8A C17 C18 SINGLE y 1.387 0.0100 1.387 0.0100 -H8A C14 C15 DOUBLE y 1.377 0.0108 1.377 0.0108 -H8A C23 O24 SINGLE n 1.463 0.0180 1.463 0.0180 -H8A C16 C17 DOUBLE y 1.385 0.0100 1.385 0.0100 -H8A C15 C16 SINGLE y 1.381 0.0100 1.381 0.0100 -H8A C22 C23 SINGLE n 1.534 0.0100 1.534 0.0100 -H8A C22 C25 SINGLE n 1.512 0.0200 1.512 0.0200 -H8A C3 H1 SINGLE n 1.082 0.0130 0.944 0.0183 -H8A C15 H2 SINGLE n 1.082 0.0130 0.942 0.0163 -H8A C16 H3 SINGLE n 1.082 0.0130 0.943 0.0103 -H8A C17 H4 SINGLE n 1.082 0.0130 0.941 0.0168 -H8A N12 H5 SINGLE n 1.016 0.0100 0.880 0.0200 -H8A N12 H6 SINGLE n 1.016 0.0100 0.880 0.0200 -H8A N13 H7 SINGLE n 1.016 0.0100 0.877 0.0200 -H8A N13 H8 SINGLE n 1.016 0.0100 0.877 0.0200 -H8A C19 H9 SINGLE n 1.082 0.0130 0.940 0.0117 -H8A C22 H10 SINGLE n 1.089 0.0100 0.995 0.0200 -H8A C23 H11 SINGLE n 1.089 0.0100 0.977 0.0200 -H8A C23 H12 SINGLE n 1.089 0.0100 0.977 0.0200 -H8A C25 H13 SINGLE n 1.089 0.0100 0.970 0.0163 -H8A C25 H14 SINGLE n 1.089 0.0100 0.970 0.0163 -H8A C25 H15 SINGLE n 1.089 0.0100 0.970 0.0163 +H8A C10 N13 SINGLE n 1.341 0.0144 1.341 0.0144 +H8A C10 N11 DOUBLE y 1.348 0.0167 1.348 0.0167 +H8A C10 N9 SINGLE y 1.366 0.0100 1.366 0.0100 +H8A C4 N11 SINGLE y 1.372 0.0100 1.372 0.0100 +H8A C8 N9 DOUBLE y 1.328 0.0102 1.328 0.0102 +H8A C3 C4 DOUBLE y 1.410 0.0100 1.410 0.0100 +H8A C4 C5 SINGLE y 1.416 0.0108 1.416 0.0108 +H8A C5 C8 SINGLE y 1.451 0.0133 1.451 0.0133 +H8A C8 N12 SINGLE n 1.341 0.0126 1.341 0.0126 +H8A C2 C3 SINGLE y 1.382 0.0163 1.382 0.0163 +H8A C5 C6 DOUBLE y 1.405 0.0200 1.405 0.0200 +H8A C2 O1 SINGLE n 1.392 0.0157 1.392 0.0157 +H8A C2 C7 DOUBLE y 1.392 0.0177 1.392 0.0177 +H8A C6 C7 SINGLE y 1.366 0.0166 1.366 0.0166 +H8A C6 O24 SINGLE n 1.363 0.0100 1.363 0.0100 +H8A C20 N21 TRIPLE n 1.143 0.0104 1.143 0.0104 +H8A C18 C20 SINGLE n 1.440 0.0100 1.440 0.0100 +H8A C18 C19 DOUBLE y 1.395 0.0100 1.395 0.0100 +H8A C14 C19 SINGLE y 1.384 0.0100 1.384 0.0100 +H8A O1 C14 SINGLE n 1.395 0.0100 1.395 0.0100 +H8A C7 C22 SINGLE n 1.510 0.0162 1.510 0.0162 +H8A C17 C18 SINGLE y 1.387 0.0100 1.387 0.0100 +H8A C14 C15 DOUBLE y 1.378 0.0128 1.378 0.0128 +H8A C23 O24 SINGLE n 1.456 0.0144 1.456 0.0144 +H8A C16 C17 DOUBLE y 1.385 0.0116 1.385 0.0116 +H8A C15 C16 SINGLE y 1.381 0.0100 1.381 0.0100 +H8A C22 C23 SINGLE n 1.547 0.0200 1.547 0.0200 +H8A C22 C25 SINGLE n 1.522 0.0100 1.522 0.0100 +H8A C3 H1 SINGLE n 1.085 0.0150 0.942 0.0177 +H8A C15 H2 SINGLE n 1.085 0.0150 0.945 0.0200 +H8A C16 H3 SINGLE n 1.085 0.0150 0.941 0.0161 +H8A C17 H4 SINGLE n 1.085 0.0150 0.943 0.0163 +H8A N12 H5 SINGLE n 1.013 0.0120 0.875 0.0200 +H8A N12 H6 SINGLE n 1.013 0.0120 0.875 0.0200 +H8A N13 H7 SINGLE n 1.013 0.0120 0.877 0.0200 +H8A N13 H8 SINGLE n 1.013 0.0120 0.877 0.0200 +H8A C19 H9 SINGLE n 1.085 0.0150 0.944 0.0200 +H8A C22 H10 SINGLE n 1.092 0.0100 0.988 0.0200 +H8A C23 H11 SINGLE n 1.092 0.0100 0.978 0.0136 +H8A C23 H12 SINGLE n 1.092 0.0100 0.978 0.0136 +H8A C25 H13 SINGLE n 1.092 0.0100 0.975 0.0200 +H8A C25 H14 SINGLE n 1.092 0.0100 0.975 0.0200 +H8A C25 H15 SINGLE n 1.092 0.0100 0.975 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -121,77 +167,78 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -H8A C3 C2 O1 120.277 2.78 -H8A C3 C2 C7 120.139 1.50 -H8A O1 C2 C7 119.583 3.00 -H8A C4 C3 C2 119.907 1.50 -H8A C4 C3 H1 119.895 1.50 -H8A C2 C3 H1 120.198 1.50 -H8A N11 C4 C3 118.380 1.50 -H8A N11 C4 C5 122.173 1.50 -H8A C3 C4 C5 119.447 1.50 -H8A C4 C5 C8 117.454 1.50 -H8A C4 C5 C6 119.538 1.64 -H8A C8 C5 C6 123.008 1.60 -H8A C5 C6 C7 120.954 2.03 -H8A C5 C6 O24 123.709 1.50 -H8A C7 C6 O24 115.337 1.50 -H8A C2 C7 C6 120.015 1.50 -H8A C2 C7 C22 130.913 2.17 -H8A C6 C7 C22 109.072 1.50 -H8A N9 C8 C5 120.616 1.65 -H8A N9 C8 N12 118.348 1.50 -H8A C5 C8 N12 121.037 1.50 -H8A C2 O1 C14 118.460 2.55 -H8A N13 C10 N11 117.850 1.50 -H8A N13 C10 N9 117.846 1.50 -H8A N11 C10 N9 124.304 1.50 -H8A C19 C14 O1 119.580 3.00 -H8A C19 C14 C15 120.839 1.50 -H8A O1 C14 C15 119.580 3.00 -H8A C14 C15 C16 118.676 1.50 -H8A C14 C15 H2 120.734 1.50 -H8A C16 C15 H2 120.590 1.50 -H8A C17 C16 C15 120.299 1.50 -H8A C17 C16 H3 119.990 1.50 -H8A C15 C16 H3 119.712 1.50 -H8A C18 C17 C16 119.052 1.50 -H8A C18 C17 H4 120.714 1.50 -H8A C16 C17 H4 120.234 1.50 -H8A C20 C18 C19 118.967 1.50 -H8A C20 C18 C17 119.894 1.50 -H8A C19 C18 C17 121.138 1.50 -H8A C10 N9 C8 118.033 1.50 -H8A C10 N11 C4 117.420 1.50 -H8A C8 N12 H5 119.904 1.50 -H8A C8 N12 H6 119.904 1.50 -H8A H5 N12 H6 120.193 1.50 -H8A C10 N13 H7 119.843 1.50 -H8A C10 N13 H8 119.843 1.50 -H8A H7 N13 H8 120.314 1.96 -H8A C18 C19 C14 119.996 1.50 -H8A C18 C19 H9 120.132 1.50 -H8A C14 C19 H9 119.873 1.50 -H8A N21 C20 C18 177.968 1.50 -H8A C7 C22 C23 103.611 1.51 -H8A C7 C22 C25 112.933 3.00 -H8A C7 C22 H10 109.694 1.57 -H8A C23 C22 C25 112.642 1.50 -H8A C23 C22 H10 109.235 1.50 -H8A C25 C22 H10 109.106 3.00 -H8A O24 C23 C22 106.293 1.72 -H8A O24 C23 H11 109.945 1.50 -H8A O24 C23 H12 109.945 1.50 -H8A C22 C23 H11 110.265 1.50 -H8A C22 C23 H12 110.265 1.50 -H8A H11 C23 H12 108.865 1.50 -H8A C6 O24 C23 106.850 1.50 -H8A C22 C25 H13 109.280 2.21 -H8A C22 C25 H14 109.280 2.21 -H8A C22 C25 H15 109.280 2.21 -H8A H13 C25 H14 109.629 1.50 -H8A H13 C25 H15 109.629 1.50 -H8A H14 C25 H15 109.629 1.50 +H8A C3 C2 O1 120.249 3.00 +H8A C3 C2 C7 119.796 1.50 +H8A O1 C2 C7 119.955 3.00 +H8A C4 C3 C2 119.671 1.50 +H8A C4 C3 H1 120.012 1.50 +H8A C2 C3 H1 120.317 1.50 +H8A N11 C4 C3 118.285 1.50 +H8A N11 C4 C5 122.485 1.50 +H8A C3 C4 C5 119.229 1.50 +H8A C4 C5 C8 117.952 1.50 +H8A C4 C5 C6 118.712 3.00 +H8A C8 C5 C6 123.336 3.00 +H8A C5 C6 C7 122.766 1.50 +H8A C5 C6 O24 122.377 1.50 +H8A C7 C6 O24 114.857 1.50 +H8A C2 C7 C6 119.826 1.50 +H8A C2 C7 C22 130.710 3.00 +H8A C6 C7 C22 109.464 1.50 +H8A N9 C8 C5 120.993 2.70 +H8A N9 C8 N12 117.129 2.23 +H8A C5 C8 N12 121.878 2.31 +H8A C2 O1 C14 118.668 1.81 +H8A N13 C10 N11 117.626 1.50 +H8A N13 C10 N9 117.385 1.84 +H8A N11 C10 N9 124.989 1.50 +H8A C19 C14 O1 119.456 3.00 +H8A C19 C14 C15 121.015 1.50 +H8A O1 C14 C15 119.529 3.00 +H8A C14 C15 C16 118.591 1.50 +H8A C14 C15 H2 120.733 1.50 +H8A C16 C15 H2 120.676 1.50 +H8A C17 C16 C15 120.441 1.50 +H8A C17 C16 H3 119.919 1.50 +H8A C15 C16 H3 119.640 1.50 +H8A C18 C17 C16 118.952 1.50 +H8A C18 C17 H4 120.738 1.50 +H8A C16 C17 H4 120.309 1.50 +H8A C20 C18 C19 118.957 1.50 +H8A C20 C18 C17 119.924 1.50 +H8A C19 C18 C17 121.119 1.50 +H8A C10 N9 C8 117.466 1.50 +H8A C10 N11 C4 116.114 1.50 +H8A C8 N12 H5 120.120 2.44 +H8A C8 N12 H6 120.120 2.44 +H8A H5 N12 H6 119.759 3.00 +H8A C10 N13 H7 119.342 2.53 +H8A C10 N13 H8 119.342 2.53 +H8A H7 N13 H8 121.315 3.00 +H8A C18 C19 C14 119.881 1.50 +H8A C18 C19 H9 120.106 1.50 +H8A C14 C19 H9 120.014 1.50 +H8A N21 C20 C18 180.000 3.00 +H8A C7 C22 C23 101.216 1.50 +H8A C7 C22 C25 112.902 3.00 +H8A C7 C22 H10 109.267 2.06 +H8A C23 C22 C25 112.146 1.50 +H8A C23 C22 H10 110.100 1.50 +H8A C25 C22 H10 110.055 1.50 +H8A O24 C23 C22 107.716 1.50 +H8A O24 C23 H11 110.049 1.50 +H8A O24 C23 H12 110.049 1.50 +H8A C22 C23 H11 110.262 1.50 +H8A C22 C23 H12 110.262 1.50 +H8A H11 C23 H12 108.535 1.50 +H8A C6 O24 C23 106.780 1.50 +H8A C22 C25 H13 109.456 1.50 +H8A C22 C25 H14 109.456 1.50 +H8A C22 C25 H15 109.456 1.50 +H8A H13 C25 H14 109.567 1.50 +H8A H13 C25 H15 109.567 1.50 +H8A H14 C25 H15 109.567 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -202,33 +249,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -H8A const_39 O1 C2 C3 C4 180.000 10.0 2 -H8A const_55 O1 C2 C7 C6 180.000 10.0 2 -H8A sp2_sp2_9 C3 C2 O1 C14 180.000 5.0 2 -H8A const_29 C14 C15 C16 C17 0.000 10.0 2 -H8A const_25 C15 C16 C17 C18 0.000 10.0 2 -H8A const_22 C16 C17 C18 C20 180.000 10.0 2 -H8A const_19 C20 C18 C19 C14 180.000 10.0 2 -H8A other_tor_1 N21 C20 C18 C19 90.000 10.0 1 -H8A const_42 C2 C3 C4 N11 180.000 10.0 2 -H8A sp3_sp3_4 C25 C22 C23 O24 -60.000 10.0 3 -H8A sp3_sp3_13 C7 C22 C25 H13 180.000 10.0 3 -H8A sp3_sp3_10 C22 C23 O24 C6 -60.000 10.0 3 -H8A const_sp2_sp2_2 C3 C4 N11 C10 180.000 5.0 2 -H8A const_45 N11 C4 C5 C8 0.000 10.0 2 -H8A const_49 C4 C5 C6 C7 0.000 10.0 2 -H8A const_10 C4 C5 C8 N12 180.000 10.0 2 -H8A sp2_sp2_12 C5 C6 O24 C23 180.000 5.0 2 -H8A const_33 C5 C6 C7 C2 0.000 10.0 2 -H8A sp2_sp3_5 C2 C7 C22 C25 -60.000 10.0 6 -H8A const_sp2_sp2_8 N12 C8 N9 C10 180.000 5.0 2 -H8A sp2_sp2_7 N9 C8 N12 H5 0.000 5.0 2 -H8A sp2_sp2_13 C19 C14 O1 C2 180.000 5.0 2 -H8A const_sp2_sp2_6 N13 C10 N9 C8 180.000 5.0 2 -H8A const_sp2_sp2_4 N13 C10 N11 C4 180.000 5.0 2 -H8A sp2_sp2_1 N11 C10 N13 H7 180.000 5.0 2 -H8A const_59 O1 C14 C15 C16 180.000 10.0 2 -H8A const_15 O1 C14 C19 C18 180.000 10.0 2 +H8A const_0 O1 C2 C3 C4 180.000 0.0 1 +H8A const_1 O1 C2 C7 C6 180.000 0.0 1 +H8A sp2_sp2_1 C3 C2 O1 C14 180.000 5.0 2 +H8A const_2 C14 C15 C16 C17 0.000 0.0 1 +H8A const_3 C15 C16 C17 C18 0.000 0.0 1 +H8A const_4 C16 C17 C18 C20 180.000 0.0 1 +H8A const_5 C20 C18 C19 C14 180.000 0.0 1 +H8A const_6 C2 C3 C4 N11 180.000 0.0 1 +H8A sp3_sp3_1 C25 C22 C23 O24 -60.000 10.0 3 +H8A sp3_sp3_2 C7 C22 C25 H13 180.000 10.0 3 +H8A sp2_sp3_1 C22 C23 O24 C6 -60.000 20.0 3 +H8A const_7 C3 C4 N11 C10 180.000 0.0 1 +H8A const_8 N11 C4 C5 C8 0.000 0.0 1 +H8A const_9 C4 C5 C6 C7 0.000 0.0 1 +H8A const_10 C4 C5 C8 N12 180.000 0.0 1 +H8A sp2_sp2_2 C5 C6 O24 C23 180.000 5.0 1 +H8A const_11 C5 C6 C7 C2 0.000 0.0 1 +H8A sp2_sp3_2 C2 C7 C22 C25 -60.000 20.0 6 +H8A const_12 N12 C8 N9 C10 180.000 0.0 1 +H8A sp2_sp2_3 N9 C8 N12 H5 0.000 5.0 2 +H8A sp2_sp2_4 C19 C14 O1 C2 180.000 5.0 2 +H8A const_13 N13 C10 N9 C8 180.000 0.0 1 +H8A const_14 N13 C10 N11 C4 180.000 0.0 1 +H8A sp2_sp2_5 N11 C10 N13 H7 180.000 5.0 2 +H8A const_15 O1 C14 C15 C16 180.000 0.0 1 +H8A const_16 O1 C14 C19 C18 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -237,67 +284,105 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -H8A chir_1 C22 C23 C7 C25 negative +H8A chir_1 C22 C23 C7 C25 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -H8A plan-1 C10 0.020 -H8A plan-1 C2 0.020 -H8A plan-1 C22 0.020 -H8A plan-1 C3 0.020 -H8A plan-1 C4 0.020 -H8A plan-1 C5 0.020 -H8A plan-1 C6 0.020 -H8A plan-1 C7 0.020 -H8A plan-1 C8 0.020 -H8A plan-1 H1 0.020 -H8A plan-1 N11 0.020 -H8A plan-1 N12 0.020 -H8A plan-1 N13 0.020 -H8A plan-1 N9 0.020 -H8A plan-1 O1 0.020 -H8A plan-1 O24 0.020 -H8A plan-2 C14 0.020 -H8A plan-2 C15 0.020 -H8A plan-2 C16 0.020 -H8A plan-2 C17 0.020 -H8A plan-2 C18 0.020 -H8A plan-2 C19 0.020 -H8A plan-2 C20 0.020 -H8A plan-2 H2 0.020 -H8A plan-2 H3 0.020 -H8A plan-2 H4 0.020 -H8A plan-2 H9 0.020 -H8A plan-2 O1 0.020 -H8A plan-3 C8 0.020 -H8A plan-3 H5 0.020 -H8A plan-3 H6 0.020 -H8A plan-3 N12 0.020 -H8A plan-4 C10 0.020 -H8A plan-4 H7 0.020 -H8A plan-4 H8 0.020 -H8A plan-4 N13 0.020 +H8A plan-1 C2 0.020 +H8A plan-1 C22 0.020 +H8A plan-1 C3 0.020 +H8A plan-1 C4 0.020 +H8A plan-1 C5 0.020 +H8A plan-1 C6 0.020 +H8A plan-1 C7 0.020 +H8A plan-1 C8 0.020 +H8A plan-1 H1 0.020 +H8A plan-1 N11 0.020 +H8A plan-1 O1 0.020 +H8A plan-1 O24 0.020 +H8A plan-2 C14 0.020 +H8A plan-2 C15 0.020 +H8A plan-2 C16 0.020 +H8A plan-2 C17 0.020 +H8A plan-2 C18 0.020 +H8A plan-2 C19 0.020 +H8A plan-2 C20 0.020 +H8A plan-2 H2 0.020 +H8A plan-2 H3 0.020 +H8A plan-2 H4 0.020 +H8A plan-2 H9 0.020 +H8A plan-2 O1 0.020 +H8A plan-3 C10 0.020 +H8A plan-3 C3 0.020 +H8A plan-3 C4 0.020 +H8A plan-3 C5 0.020 +H8A plan-3 C6 0.020 +H8A plan-3 C8 0.020 +H8A plan-3 N11 0.020 +H8A plan-3 N12 0.020 +H8A plan-3 N13 0.020 +H8A plan-3 N9 0.020 +H8A plan-4 C8 0.020 +H8A plan-4 H5 0.020 +H8A plan-4 H6 0.020 +H8A plan-4 N12 0.020 +H8A plan-5 C10 0.020 +H8A plan-5 H7 0.020 +H8A plan-5 H8 0.020 +H8A plan-5 N13 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +H8A ring-1 C2 YES +H8A ring-1 C3 YES +H8A ring-1 C4 YES +H8A ring-1 C5 YES +H8A ring-1 C6 YES +H8A ring-1 C7 YES +H8A ring-2 C14 YES +H8A ring-2 C15 YES +H8A ring-2 C16 YES +H8A ring-2 C17 YES +H8A ring-2 C18 YES +H8A ring-2 C19 YES +H8A ring-3 C4 YES +H8A ring-3 C5 YES +H8A ring-3 C8 YES +H8A ring-3 C10 YES +H8A ring-3 N9 YES +H8A ring-3 N11 YES +H8A ring-4 C6 NO +H8A ring-4 C7 NO +H8A ring-4 C22 NO +H8A ring-4 C23 NO +H8A ring-4 O24 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -H8A SMILES ACDLabs 12.01 c2(Oc1cccc(c1)C#N)c4c(c3c(c2)nc(nc3N)N)OCC4C -H8A InChI InChI 1.03 InChI=1S/C18H15N5O2/c1-9-8-24-16-14(9)13(25-11-4-2-3-10(5-11)7-19)6-12-15(16)17(20)23-18(21)22-12/h2-6,9H,8H2,1H3,(H4,20,21,22,23)/t9-/m0/s1 -H8A InChIKey InChI 1.03 XWYWWNRDHWMQAL-VIFPVBQESA-N -H8A SMILES_CANONICAL CACTVS 3.385 C[C@H]1COc2c1c(Oc3cccc(c3)C#N)cc4nc(N)nc(N)c24 -H8A SMILES CACTVS 3.385 C[CH]1COc2c1c(Oc3cccc(c3)C#N)cc4nc(N)nc(N)c24 -H8A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C[C@H]1COc2c1c(cc3c2c(nc(n3)N)N)Oc4cccc(c4)C#N -H8A SMILES "OpenEye OEToolkits" 2.0.6 CC1COc2c1c(cc3c2c(nc(n3)N)N)Oc4cccc(c4)C#N +H8A SMILES ACDLabs 12.01 "c2(Oc1cccc(c1)C#N)c4c(c3c(c2)nc(nc3N)N)OCC4C" +H8A InChI InChI 1.03 "InChI=1S/C18H15N5O2/c1-9-8-24-16-14(9)13(25-11-4-2-3-10(5-11)7-19)6-12-15(16)17(20)23-18(21)22-12/h2-6,9H,8H2,1H3,(H4,20,21,22,23)/t9-/m0/s1" +H8A InChIKey InChI 1.03 XWYWWNRDHWMQAL-VIFPVBQESA-N +H8A SMILES_CANONICAL CACTVS 3.385 "C[C@H]1COc2c1c(Oc3cccc(c3)C#N)cc4nc(N)nc(N)c24" +H8A SMILES CACTVS 3.385 "C[CH]1COc2c1c(Oc3cccc(c3)C#N)cc4nc(N)nc(N)c24" +H8A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1COc2c1c(cc3c2c(nc(n3)N)N)Oc4cccc(c4)C#N" +H8A SMILES "OpenEye OEToolkits" 2.0.6 "CC1COc2c1c(cc3c2c(nc(n3)N)N)Oc4cccc(c4)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -H8A acedrg 243 "dictionary generator" -H8A acedrg_database 11 "data source" -H8A rdkit 2017.03.2 "Chemoinformatics tool" -H8A refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H8A acedrg 326 "dictionary generator" +H8A acedrg_database 12 "data source" +H8A rdkit 2023.03.3 "Chemoinformatics tool" +H8A servalcat 0.4.120 'optimization tool' diff --git a/h/H8N.cif b/h/H8N.cif index 657834840..580ae6b46 100644 --- a/h/H8N.cif +++ b/h/H8N.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,57 +7,78 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -H8N H8N 4-hydroxybenzonitrile NON-POLYMER 14 9 . -# +H8N H8N 4-hydroxybenzonitrile NON-POLYMER 14 9 . + data_comp_H8N -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -H8N NAA N NSP 0 2.143 -24.302 -49.667 -H8N CAC C CSP 0 2.803 -25.111 -50.147 -H8N CAI C CR6 0 3.702 -26.073 -50.733 -H8N CAF C CR16 0 4.787 -25.643 -51.491 -H8N CAD C CR16 0 5.650 -26.565 -52.055 -H8N CAH C CR6 0 5.435 -27.932 -51.865 -H8N OAB O OH1 0 6.291 -28.849 -52.424 -H8N CAE C CR16 0 4.345 -28.361 -51.104 -H8N CAG C CR16 0 3.485 -27.435 -50.543 -H8N H1 H H 0 4.939 -24.723 -51.624 -H8N H2 H H 0 6.384 -26.272 -52.568 -H8N H3 H H 0 6.433 -29.602 -52.030 -H8N H4 H H 0 4.197 -29.282 -50.974 -H8N H5 H H 0 2.753 -27.733 -50.031 +H8N NAA N1 N NSP 0 2.333 -24.243 -49.524 +H8N CAC C1 C CSP 0 2.964 -25.042 -50.044 +H8N CAI C2 C CR6 0 3.760 -26.048 -50.699 +H8N CAF C3 C CR16 0 4.972 -25.705 -51.284 +H8N CAD C4 C CR16 0 5.735 -26.668 -51.912 +H8N CAH C5 C CR6 0 5.294 -27.987 -51.961 +H8N OAB O1 O OH1 0 6.088 -28.904 -52.596 +H8N CAE C6 C CR16 0 4.078 -28.329 -51.373 +H8N CAG C7 C CR16 0 3.317 -27.364 -50.746 +H8N H1 H1 H H 0 5.278 -24.815 -51.256 +H8N H2 H2 H H 0 6.558 -26.433 -52.309 +H8N H3 H3 H H 0 5.762 -29.700 -52.593 +H8N H4 H4 H H 0 3.775 -29.222 -51.404 +H8N H5 H5 H H 0 2.496 -27.604 -50.351 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +H8N NAA N(CC[6a]) +H8N CAC C(C[6a]C[6a]2)(N) +H8N CAI C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +H8N CAF C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +H8N CAD C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +H8N CAH C[6a](C[6a]C[6a]H)2(OH){1|C<3>,2|H<1>} +H8N OAB O(C[6a]C[6a]2)(H) +H8N CAE C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +H8N CAG C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +H8N H1 H(C[6a]C[6a]2) +H8N H2 H(C[6a]C[6a]2) +H8N H3 H(OC[6a]) +H8N H4 H(C[6a]C[6a]2) +H8N H5 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -H8N CAH OAB SINGLE n 1.374 0.0155 1.374 0.0155 -H8N CAD CAH DOUBLE y 1.390 0.0138 1.390 0.0138 -H8N CAH CAE SINGLE y 1.390 0.0138 1.390 0.0138 -H8N CAF CAD SINGLE y 1.379 0.0100 1.379 0.0100 -H8N CAE CAG DOUBLE y 1.379 0.0100 1.379 0.0100 -H8N CAI CAF DOUBLE y 1.389 0.0100 1.389 0.0100 -H8N CAI CAG SINGLE y 1.389 0.0100 1.389 0.0100 -H8N CAC CAI SINGLE n 1.441 0.0112 1.441 0.0112 -H8N NAA CAC TRIPLE n 1.149 0.0200 1.149 0.0200 -H8N CAF H1 SINGLE n 1.082 0.0130 0.942 0.0184 -H8N CAD H2 SINGLE n 1.082 0.0130 0.942 0.0129 -H8N OAB H3 SINGLE n 0.966 0.0059 0.861 0.0200 -H8N CAE H4 SINGLE n 1.082 0.0130 0.942 0.0129 -H8N CAG H5 SINGLE n 1.082 0.0130 0.942 0.0184 +H8N CAH OAB SINGLE n 1.365 0.0137 1.365 0.0137 +H8N CAD CAH DOUBLE y 1.391 0.0100 1.391 0.0100 +H8N CAH CAE SINGLE y 1.391 0.0100 1.391 0.0100 +H8N CAF CAD SINGLE y 1.380 0.0100 1.380 0.0100 +H8N CAE CAG DOUBLE y 1.380 0.0100 1.380 0.0100 +H8N CAI CAF DOUBLE y 1.390 0.0100 1.390 0.0100 +H8N CAI CAG SINGLE y 1.390 0.0100 1.390 0.0100 +H8N CAC CAI SINGLE n 1.440 0.0107 1.440 0.0107 +H8N NAA CAC TRIPLE n 1.143 0.0104 1.143 0.0104 +H8N CAF H1 SINGLE n 1.085 0.0150 0.942 0.0182 +H8N CAD H2 SINGLE n 1.085 0.0150 0.943 0.0166 +H8N OAB H3 SINGLE n 0.966 0.0059 0.858 0.0200 +H8N CAE H4 SINGLE n 1.085 0.0150 0.943 0.0166 +H8N CAG H5 SINGLE n 1.085 0.0150 0.942 0.0182 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -66,26 +86,27 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -H8N CAI CAC NAA 177.968 1.50 -H8N CAF CAI CAG 120.044 1.50 -H8N CAF CAI CAC 119.981 1.50 -H8N CAG CAI CAC 119.981 1.50 -H8N CAD CAF CAI 120.220 1.50 -H8N CAD CAF H1 119.499 1.50 -H8N CAI CAF H1 120.281 1.50 -H8N CAH CAD CAF 119.922 1.50 -H8N CAH CAD H2 119.958 1.50 -H8N CAF CAD H2 120.120 1.50 -H8N OAB CAH CAD 120.166 3.00 -H8N OAB CAH CAE 120.166 3.00 -H8N CAD CAH CAE 119.667 1.50 -H8N CAH OAB H3 120.000 3.00 -H8N CAH CAE CAG 119.922 1.50 -H8N CAH CAE H4 119.958 1.50 -H8N CAG CAE H4 120.120 1.50 -H8N CAE CAG CAI 120.220 1.50 -H8N CAE CAG H5 119.499 1.50 -H8N CAI CAG H5 120.281 1.50 +H8N CAI CAC NAA 180.000 3.00 +H8N CAF CAI CAG 120.038 1.50 +H8N CAF CAI CAC 119.981 1.50 +H8N CAG CAI CAC 119.981 1.50 +H8N CAD CAF CAI 120.224 1.50 +H8N CAD CAF H1 119.514 1.50 +H8N CAI CAF H1 120.263 1.50 +H8N CAH CAD CAF 119.904 1.50 +H8N CAH CAD H2 119.974 1.50 +H8N CAF CAD H2 120.122 1.50 +H8N OAB CAH CAD 120.146 3.00 +H8N OAB CAH CAE 120.146 3.00 +H8N CAD CAH CAE 119.707 1.50 +H8N CAH OAB H3 109.970 3.00 +H8N CAH CAE CAG 119.904 1.50 +H8N CAH CAE H4 119.974 1.50 +H8N CAG CAE H4 120.122 1.50 +H8N CAE CAG CAI 120.224 1.50 +H8N CAE CAG H5 119.514 1.50 +H8N CAI CAG H5 120.263 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -96,50 +117,64 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -H8N other_tor_1 NAA CAC CAI CAF 90.000 10.0 1 -H8N const_sp2_sp2_2 CAD CAF CAI CAC 180.000 5.0 2 -H8N const_22 CAE CAG CAI CAC 180.000 10.0 2 -H8N const_sp2_sp2_5 CAH CAD CAF CAI 0.000 5.0 2 -H8N const_10 CAF CAD CAH OAB 180.000 10.0 2 -H8N sp2_sp2_1 CAD CAH OAB H3 180.000 5.0 2 -H8N const_14 CAG CAE CAH OAB 180.000 10.0 2 -H8N const_17 CAH CAE CAG CAI 0.000 10.0 2 +H8N const_0 CAD CAF CAI CAC 180.000 0.0 1 +H8N const_1 CAE CAG CAI CAC 180.000 0.0 1 +H8N const_2 CAH CAD CAF CAI 0.000 0.0 1 +H8N const_3 CAF CAD CAH OAB 180.000 0.0 1 +H8N sp2_sp2_1 CAD CAH OAB H3 180.000 5.0 2 +H8N const_4 CAG CAE CAH OAB 180.000 0.0 1 +H8N const_5 CAH CAE CAG CAI 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -H8N plan-1 CAC 0.020 -H8N plan-1 CAD 0.020 -H8N plan-1 CAE 0.020 -H8N plan-1 CAF 0.020 -H8N plan-1 CAG 0.020 -H8N plan-1 CAH 0.020 -H8N plan-1 CAI 0.020 -H8N plan-1 H1 0.020 -H8N plan-1 H2 0.020 -H8N plan-1 H4 0.020 -H8N plan-1 H5 0.020 -H8N plan-1 OAB 0.020 +H8N plan-1 CAC 0.020 +H8N plan-1 CAD 0.020 +H8N plan-1 CAE 0.020 +H8N plan-1 CAF 0.020 +H8N plan-1 CAG 0.020 +H8N plan-1 CAH 0.020 +H8N plan-1 CAI 0.020 +H8N plan-1 H1 0.020 +H8N plan-1 H2 0.020 +H8N plan-1 H4 0.020 +H8N plan-1 H5 0.020 +H8N plan-1 OAB 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +H8N ring-1 CAI YES +H8N ring-1 CAF YES +H8N ring-1 CAD YES +H8N ring-1 CAH YES +H8N ring-1 CAE YES +H8N ring-1 CAG YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -H8N SMILES ACDLabs 12.01 N#Cc1ccc(cc1)O -H8N InChI InChI 1.03 InChI=1S/C7H5NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H -H8N InChIKey InChI 1.03 CVNOWLNNPYYEOH-UHFFFAOYSA-N -H8N SMILES_CANONICAL CACTVS 3.385 Oc1ccc(cc1)C#N -H8N SMILES CACTVS 3.385 Oc1ccc(cc1)C#N -H8N SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cc(ccc1C#N)O -H8N SMILES "OpenEye OEToolkits" 1.9.2 c1cc(ccc1C#N)O +H8N SMILES ACDLabs 12.01 "N#Cc1ccc(cc1)O" +H8N InChI InChI 1.03 "InChI=1S/C7H5NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H" +H8N InChIKey InChI 1.03 CVNOWLNNPYYEOH-UHFFFAOYSA-N +H8N SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(cc1)C#N" +H8N SMILES CACTVS 3.385 "Oc1ccc(cc1)C#N" +H8N SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C#N)O" +H8N SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C#N)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -H8N acedrg 243 "dictionary generator" -H8N acedrg_database 11 "data source" -H8N rdkit 2017.03.2 "Chemoinformatics tool" -H8N refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H8N acedrg 326 "dictionary generator" +H8N acedrg_database 12 "data source" +H8N rdkit 2023.03.3 "Chemoinformatics tool" +H8N servalcat 0.4.120 'optimization tool' diff --git a/h/H8Z.cif b/h/H8Z.cif index c4a18f819..9769bc1cc 100644 --- a/h/H8Z.cif +++ b/h/H8Z.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,107 +7,152 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -H8Z H8Z 1-[(3~{R})-3-(4-azanyl-3-ethynyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one NON-POLYMER 38 22 . -# +H8Z H8Z "1-[(3~{R})-3-(4-azanyl-3-ethynyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one" NON-POLYMER 38 22 . + data_comp_H8Z -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -H8Z N1 N NRD6 0 -23.030 5.773 -3.392 -H8Z C2 C CR16 0 -23.182 7.041 -2.982 -H8Z C5 C CR56 0 -24.059 6.466 -5.435 -H8Z C6 C CR6 0 -23.467 5.457 -4.631 -H8Z C4 C CR56 0 -24.149 7.745 -4.870 -H8Z CAJ C CR5 0 -24.618 6.568 -6.712 -H8Z CAK C CSP 0 -24.765 5.542 -7.690 -H8Z CAL C CSP 0 -24.870 4.659 -8.468 -H8Z CAM C CH1 0 -25.061 9.984 -5.690 -H8Z CAN C CH2 0 -26.567 10.212 -5.730 -H8Z CAO C CH2 0 -26.896 11.700 -5.688 -H8Z CAP C CH2 0 -26.130 12.457 -6.758 -H8Z CAR C CH2 0 -24.366 10.803 -6.781 -H8Z CAS C C 0 -23.786 13.242 -6.443 -H8Z CAU C C1 0 -22.464 12.962 -5.802 -H8Z CAV C C2 0 -21.566 13.896 -5.628 -H8Z N3 N NRD6 0 -23.718 8.071 -3.638 -H8Z NAG N NH2 0 -23.318 4.192 -5.044 -H8Z NAH N NR5 0 -24.739 8.550 -5.792 -H8Z NAI N NRD5 0 -25.025 7.823 -6.921 -H8Z NAQ N NR6 0 -24.680 12.229 -6.615 -H8Z OAT O O 0 -24.085 14.401 -6.742 -H8Z H1 H H 0 -22.866 7.230 -2.111 -H8Z H2 H H 0 -24.996 3.929 -9.056 -H8Z H3 H H 0 -24.722 10.300 -4.827 -H8Z H4 H H 0 -26.932 9.820 -6.553 -H8Z H5 H H 0 -26.983 9.763 -4.963 -H8Z H6 H H 0 -26.664 12.062 -4.800 -H8Z H7 H H 0 -27.865 11.826 -5.827 -H8Z H8 H H 0 -26.335 13.415 -6.686 -H8Z H9 H H 0 -26.420 12.151 -7.646 -H8Z H10 H H 0 -24.684 10.500 -7.656 -H8Z H11 H H 0 -23.403 10.648 -6.740 -H8Z H12 H H 0 -22.279 12.098 -5.483 -H8Z H14 H H 0 -20.741 13.682 -5.214 -H8Z H15 H H 0 -21.718 14.787 -5.911 -H8Z H17 H H 0 -22.553 3.782 -4.921 -H8Z H18 H H 0 -23.986 3.781 -5.436 +H8Z N1 N1 N N20 0 -22.647 5.908 -3.642 +H8Z C2 C1 C CR16 0 -22.722 7.199 -3.302 +H8Z C5 C2 C CR56 0 -24.152 6.442 -5.415 +H8Z C6 C3 C CR6 0 -23.364 5.496 -4.708 +H8Z C4 C4 C CR56 0 -24.127 7.751 -4.941 +H8Z CAJ C5 C CR5 0 -25.008 6.459 -6.523 +H8Z CAK C6 C CSP 0 -25.363 5.361 -7.357 +H8Z CAL C7 C CSP 0 -25.655 4.459 -8.043 +H8Z CAM C8 C CH1 0 -25.222 9.943 -5.641 +H8Z CAN C9 C CH2 0 -26.736 10.252 -5.685 +H8Z CAO C10 C CH2 0 -27.005 11.758 -5.634 +H8Z CAP C11 C CH2 0 -26.141 12.533 -6.644 +H8Z CAR C12 C CH2 0 -24.479 10.740 -6.710 +H8Z CAS C13 C C 0 -23.745 13.139 -6.355 +H8Z CAU C14 C C1 0 -22.479 12.818 -5.623 +H8Z CAV C15 C C2 0 -21.531 13.695 -5.458 +H8Z N3 N2 N N20 0 -23.419 8.170 -3.879 +H8Z NAG N3 N NH2 0 -23.285 4.201 -5.048 +H8Z NAH N4 N NH0 0 -24.937 8.499 -5.736 +H8Z NAI N5 N N20 0 -25.472 7.708 -6.717 +H8Z NAQ N6 N NH0 0 -24.707 12.183 -6.513 +H8Z OAT O1 O O 0 -23.946 14.300 -6.739 +H8Z H1 H1 H H 0 -22.209 7.454 -2.549 +H8Z H2 H2 H H 0 -25.885 3.747 -8.584 +H8Z H3 H3 H H 0 -24.878 10.258 -4.761 +H8Z H4 H4 H H 0 -27.122 9.883 -6.510 +H8Z H5 H5 H H 0 -27.177 9.818 -4.921 +H8Z H6 H6 H H 0 -27.957 11.924 -5.827 +H8Z H7 H7 H H 0 -26.819 12.092 -4.725 +H8Z H8 H8 H H 0 -26.448 12.331 -7.558 +H8Z H9 H9 H H 0 -26.268 13.497 -6.493 +H8Z H10 H10 H H 0 -23.529 10.533 -6.659 +H8Z H11 H11 H H 0 -24.796 10.470 -7.596 +H8Z H12 H12 H H 0 -22.368 11.968 -5.246 +H8Z H14 H14 H H 0 -20.744 13.451 -4.988 +H8Z H15 H15 H H 0 -21.596 14.578 -5.796 +H8Z H17 H17 H H 0 -22.782 3.651 -4.578 +H8Z H18 H18 H H 0 -23.728 3.888 -5.737 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +H8Z N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){2|C<3>} +H8Z C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +H8Z C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]N[6a]N){1|C<3>,1|C<4>} +H8Z C6 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NHH){1|C<2>,1|H<1>,1|N<3>,2|N<2>} +H8Z C4 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a]C[6])(N[6a]C[6a]){1|C<2>,1|N<2>,1|N<3>,2|C<4>,2|H<1>} +H8Z CAJ C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC){1|C<4>,1|N<3>,2|N<2>} +H8Z CAK C(C[5a]C[5a,6a]N[5a])(CH) +H8Z CAL C(CC[5a])(H) +H8Z CAM C[6](N[5a]C[5a,6a]N[5a])(C[6]C[6]HH)(C[6]N[6]HH)(H){1|C<4>,1|N<2>,2|H<1>,3|C<3>} +H8Z CAN C[6](C[6]N[5a]C[6]H)(C[6]C[6]HH)(H)2{1|C<3>,1|N<2>,1|N<3>,4|H<1>} +H8Z CAO C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>} +H8Z CAP C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +H8Z CAR C[6](C[6]N[5a]C[6]H)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,1|N<2>,4|H<1>} +H8Z CAS C(N[6]C[6]2)(CCH)(O) +H8Z CAU C(CN[6]O)(CHH)(H) +H8Z CAV C(CCH)(H)2 +H8Z N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +H8Z NAG N(C[6a]C[5a,6a]N[6a])(H)2 +H8Z NAH N[5a](C[5a,6a]C[5a,6a]N[6a])(C[6]C[6]2H)(N[5a]C[5a]){1|C<2>,1|C<4>,1|N<3>,2|C<3>,4|H<1>} +H8Z NAI N[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]C){1|C<3>,1|H<1>,1|N<2>,2|C<4>} +H8Z NAQ N[6](C[6]C[6]HH)2(CCO){1|C<4>,1|N<3>,3|H<1>} +H8Z OAT O(CN[6]C) +H8Z H1 H(C[6a]N[6a]2) +H8Z H2 H(CC) +H8Z H3 H(C[6]N[5a]C[6]2) +H8Z H4 H(C[6]C[6]2H) +H8Z H5 H(C[6]C[6]2H) +H8Z H6 H(C[6]C[6]2H) +H8Z H7 H(C[6]C[6]2H) +H8Z H8 H(C[6]C[6]N[6]H) +H8Z H9 H(C[6]C[6]N[6]H) +H8Z H10 H(C[6]C[6]N[6]H) +H8Z H11 H(C[6]C[6]N[6]H) +H8Z H12 H(CCC) +H8Z H14 H(CCH) +H8Z H15 H(CCH) +H8Z H17 H(NC[6a]H) +H8Z H18 H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -H8Z CAK CAL TRIPLE n 1.181 0.0200 1.181 0.0200 -H8Z CAJ CAK SINGLE n 1.425 0.0114 1.425 0.0114 -H8Z CAP NAQ SINGLE n 1.469 0.0100 1.469 0.0100 -H8Z CAO CAP SINGLE n 1.515 0.0114 1.515 0.0114 -H8Z CAJ NAI DOUBLE y 1.333 0.0200 1.333 0.0200 -H8Z NAH NAI SINGLE y 1.369 0.0184 1.369 0.0184 -H8Z CAS OAT DOUBLE n 1.232 0.0100 1.232 0.0100 -H8Z C5 CAJ SINGLE y 1.401 0.0200 1.401 0.0200 -H8Z CAS NAQ SINGLE n 1.352 0.0100 1.352 0.0100 -H8Z CAR NAQ SINGLE n 1.465 0.0100 1.465 0.0100 -H8Z CAS CAU SINGLE n 1.489 0.0100 1.489 0.0100 -H8Z CAM CAR SINGLE n 1.527 0.0200 1.527 0.0200 -H8Z CAN CAO SINGLE n 1.522 0.0100 1.522 0.0100 -H8Z CAM CAN SINGLE n 1.522 0.0100 1.522 0.0100 -H8Z CAU CAV DOUBLE n 1.301 0.0159 1.301 0.0159 -H8Z CAM NAH SINGLE n 1.472 0.0100 1.472 0.0100 -H8Z C4 NAH SINGLE y 1.357 0.0100 1.357 0.0100 -H8Z C6 NAG SINGLE n 1.339 0.0100 1.339 0.0100 -H8Z C5 C4 DOUBLE y 1.397 0.0119 1.397 0.0119 -H8Z C5 C6 SINGLE y 1.415 0.0101 1.415 0.0101 -H8Z C4 N3 SINGLE y 1.342 0.0100 1.342 0.0100 -H8Z N1 C6 DOUBLE y 1.347 0.0100 1.347 0.0100 -H8Z C2 N3 DOUBLE y 1.330 0.0100 1.330 0.0100 -H8Z N1 C2 SINGLE y 1.339 0.0100 1.339 0.0100 -H8Z C2 H1 SINGLE n 1.082 0.0130 0.945 0.0200 -H8Z CAL H2 SINGLE n 1.048 0.0100 0.944 0.0200 -H8Z CAM H3 SINGLE n 1.089 0.0100 0.980 0.0200 -H8Z CAN H4 SINGLE n 1.089 0.0100 0.982 0.0162 -H8Z CAN H5 SINGLE n 1.089 0.0100 0.982 0.0162 -H8Z CAO H6 SINGLE n 1.089 0.0100 0.987 0.0100 -H8Z CAO H7 SINGLE n 1.089 0.0100 0.987 0.0100 -H8Z CAP H8 SINGLE n 1.089 0.0100 0.983 0.0130 -H8Z CAP H9 SINGLE n 1.089 0.0100 0.983 0.0130 -H8Z CAR H10 SINGLE n 1.089 0.0100 0.979 0.0148 -H8Z CAR H11 SINGLE n 1.089 0.0100 0.979 0.0148 -H8Z CAU H12 SINGLE n 1.082 0.0130 0.940 0.0103 -H8Z CAV H14 SINGLE n 1.082 0.0130 0.948 0.0200 -H8Z CAV H15 SINGLE n 1.082 0.0130 0.948 0.0200 -H8Z NAG H17 SINGLE n 1.016 0.0100 0.877 0.0200 -H8Z NAG H18 SINGLE n 1.016 0.0100 0.877 0.0200 +H8Z CAK CAL TRIPLE n 1.170 0.0102 1.170 0.0102 +H8Z CAJ CAK SINGLE n 1.424 0.0100 1.424 0.0100 +H8Z CAP NAQ SINGLE n 1.468 0.0100 1.468 0.0100 +H8Z CAO CAP SINGLE n 1.512 0.0200 1.512 0.0200 +H8Z CAJ NAI DOUBLE y 1.352 0.0200 1.352 0.0200 +H8Z NAH NAI SINGLE y 1.364 0.0170 1.364 0.0170 +H8Z CAS OAT DOUBLE n 1.235 0.0100 1.235 0.0100 +H8Z C5 CAJ SINGLE y 1.399 0.0100 1.399 0.0100 +H8Z CAS NAQ SINGLE n 1.350 0.0100 1.350 0.0100 +H8Z CAR NAQ SINGLE n 1.460 0.0100 1.460 0.0100 +H8Z CAS CAU SINGLE n 1.486 0.0100 1.486 0.0100 +H8Z CAM CAR SINGLE n 1.522 0.0100 1.522 0.0100 +H8Z CAN CAO SINGLE n 1.525 0.0100 1.525 0.0100 +H8Z CAM CAN SINGLE n 1.527 0.0153 1.527 0.0153 +H8Z CAU CAV DOUBLE n 1.296 0.0149 1.296 0.0149 +H8Z CAM NAH SINGLE n 1.470 0.0100 1.470 0.0100 +H8Z C4 NAH SINGLE y 1.357 0.0100 1.357 0.0100 +H8Z C6 NAG SINGLE n 1.339 0.0104 1.339 0.0104 +H8Z C5 C4 DOUBLE y 1.390 0.0100 1.390 0.0100 +H8Z C5 C6 SINGLE y 1.416 0.0115 1.416 0.0115 +H8Z C4 N3 SINGLE y 1.343 0.0121 1.343 0.0121 +H8Z N1 C6 DOUBLE y 1.348 0.0100 1.348 0.0100 +H8Z C2 N3 DOUBLE y 1.329 0.0100 1.329 0.0100 +H8Z N1 C2 SINGLE y 1.339 0.0100 1.339 0.0100 +H8Z C2 H1 SINGLE n 1.085 0.0150 0.946 0.0200 +H8Z CAL H2 SINGLE n 1.044 0.0220 0.923 0.0200 +H8Z CAM H3 SINGLE n 1.092 0.0100 0.996 0.0103 +H8Z CAN H4 SINGLE n 1.092 0.0100 0.983 0.0127 +H8Z CAN H5 SINGLE n 1.092 0.0100 0.983 0.0127 +H8Z CAO H6 SINGLE n 1.092 0.0100 0.986 0.0100 +H8Z CAO H7 SINGLE n 1.092 0.0100 0.986 0.0100 +H8Z CAP H8 SINGLE n 1.092 0.0100 0.984 0.0128 +H8Z CAP H9 SINGLE n 1.092 0.0100 0.984 0.0128 +H8Z CAR H10 SINGLE n 1.092 0.0100 0.976 0.0179 +H8Z CAR H11 SINGLE n 1.092 0.0100 0.976 0.0179 +H8Z CAU H12 SINGLE n 1.085 0.0150 0.937 0.0101 +H8Z CAV H14 SINGLE n 1.085 0.0150 0.948 0.0200 +H8Z CAV H15 SINGLE n 1.085 0.0150 0.948 0.0200 +H8Z NAG H17 SINGLE n 1.013 0.0120 0.880 0.0200 +H8Z NAG H18 SINGLE n 1.013 0.0120 0.880 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -116,74 +160,75 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -H8Z C6 N1 C2 117.843 1.50 -H8Z N3 C2 N1 129.071 1.50 -H8Z N3 C2 H1 115.486 1.50 -H8Z N1 C2 H1 115.443 1.50 -H8Z CAJ C5 C4 106.374 1.50 -H8Z CAJ C5 C6 137.205 2.28 -H8Z C4 C5 C6 116.421 1.50 -H8Z NAG C6 C5 123.015 1.50 -H8Z NAG C6 N1 118.008 1.50 -H8Z C5 C6 N1 118.977 1.50 -H8Z NAH C4 C5 107.486 1.50 -H8Z NAH C4 N3 127.778 1.50 -H8Z C5 C4 N3 124.736 1.50 -H8Z CAK CAJ NAI 122.528 1.64 -H8Z CAK CAJ C5 128.013 1.71 -H8Z NAI CAJ C5 109.459 1.50 -H8Z CAL CAK CAJ 177.524 1.50 -H8Z CAK CAL H2 180.000 3.00 -H8Z CAR CAM CAN 110.511 1.50 -H8Z CAR CAM NAH 111.653 1.50 -H8Z CAR CAM H3 107.168 1.85 -H8Z CAN CAM NAH 110.773 1.50 -H8Z CAN CAM H3 108.308 1.50 -H8Z NAH CAM H3 106.872 1.51 -H8Z CAO CAN CAM 110.509 1.50 -H8Z CAO CAN H4 109.388 1.50 -H8Z CAO CAN H5 109.388 1.50 -H8Z CAM CAN H4 109.174 1.50 -H8Z CAM CAN H5 109.174 1.50 -H8Z H4 CAN H5 108.307 1.50 -H8Z CAP CAO CAN 110.340 1.50 -H8Z CAP CAO H6 109.380 1.50 -H8Z CAP CAO H7 109.380 1.50 -H8Z CAN CAO H6 109.388 1.50 -H8Z CAN CAO H7 109.388 1.50 -H8Z H6 CAO H7 108.022 1.50 -H8Z NAQ CAP CAO 110.568 1.50 -H8Z NAQ CAP H8 109.413 1.50 -H8Z NAQ CAP H9 109.413 1.50 -H8Z CAO CAP H8 109.566 1.50 -H8Z CAO CAP H9 109.566 1.50 -H8Z H8 CAP H9 108.159 1.50 -H8Z NAQ CAR CAM 110.160 1.50 -H8Z NAQ CAR H10 109.531 1.50 -H8Z NAQ CAR H11 109.531 1.50 -H8Z CAM CAR H10 109.072 1.50 -H8Z CAM CAR H11 109.072 1.50 -H8Z H10 CAR H11 108.200 1.50 -H8Z OAT CAS NAQ 121.146 1.50 -H8Z OAT CAS CAU 120.446 1.50 -H8Z NAQ CAS CAU 118.407 1.50 -H8Z CAS CAU CAV 120.987 1.50 -H8Z CAS CAU H12 119.507 1.50 -H8Z CAV CAU H12 119.506 1.50 -H8Z CAU CAV H14 120.321 2.40 -H8Z CAU CAV H15 120.321 2.40 -H8Z H14 CAV H15 119.359 2.15 -H8Z C4 N3 C2 112.952 1.50 -H8Z C6 NAG H17 119.737 1.50 -H8Z C6 NAG H18 119.737 1.50 -H8Z H17 NAG H18 120.527 1.88 -H8Z NAI NAH CAM 122.176 1.50 -H8Z NAI NAH C4 109.591 1.50 -H8Z CAM NAH C4 128.232 2.71 -H8Z CAJ NAI NAH 107.090 1.58 -H8Z CAP NAQ CAS 123.280 3.00 -H8Z CAP NAQ CAR 113.300 1.50 -H8Z CAS NAQ CAR 123.420 3.00 +H8Z C6 N1 C2 117.778 1.50 +H8Z N3 C2 N1 128.909 1.50 +H8Z N3 C2 H1 115.577 1.50 +H8Z N1 C2 H1 115.514 1.50 +H8Z CAJ C5 C4 106.565 3.00 +H8Z CAJ C5 C6 136.996 3.00 +H8Z C4 C5 C6 116.439 1.50 +H8Z NAG C6 C5 122.851 1.50 +H8Z NAG C6 N1 118.146 1.50 +H8Z C5 C6 N1 119.003 1.50 +H8Z NAH C4 C5 107.427 1.50 +H8Z NAH C4 N3 127.778 1.50 +H8Z C5 C4 N3 124.796 1.50 +H8Z CAK CAJ NAI 123.808 3.00 +H8Z CAK CAJ C5 126.587 1.50 +H8Z NAI CAJ C5 109.605 1.50 +H8Z CAL CAK CAJ 180.000 3.00 +H8Z CAK CAL H2 180.000 3.00 +H8Z CAR CAM CAN 110.304 1.50 +H8Z CAR CAM NAH 111.712 2.01 +H8Z CAR CAM H3 107.210 2.62 +H8Z CAN CAM NAH 110.744 1.50 +H8Z CAN CAM H3 107.647 1.65 +H8Z NAH CAM H3 107.465 1.56 +H8Z CAO CAN CAM 110.520 1.50 +H8Z CAO CAN H4 109.375 1.50 +H8Z CAO CAN H5 109.375 1.50 +H8Z CAM CAN H4 109.367 1.50 +H8Z CAM CAN H5 109.367 1.50 +H8Z H4 CAN H5 108.170 1.50 +H8Z CAP CAO CAN 110.289 1.78 +H8Z CAP CAO H6 109.342 1.50 +H8Z CAP CAO H7 109.342 1.50 +H8Z CAN CAO H6 109.375 1.50 +H8Z CAN CAO H7 109.375 1.50 +H8Z H6 CAO H7 107.996 1.76 +H8Z NAQ CAP CAO 110.436 1.50 +H8Z NAQ CAP H8 109.511 1.50 +H8Z NAQ CAP H9 109.511 1.50 +H8Z CAO CAP H8 109.570 1.50 +H8Z CAO CAP H9 109.570 1.50 +H8Z H8 CAP H9 108.220 1.50 +H8Z NAQ CAR CAM 109.545 1.50 +H8Z NAQ CAR H10 109.503 1.50 +H8Z NAQ CAR H11 109.503 1.50 +H8Z CAM CAR H10 109.119 1.50 +H8Z CAM CAR H11 109.119 1.50 +H8Z H10 CAR H11 108.223 1.50 +H8Z OAT CAS NAQ 121.039 1.50 +H8Z OAT CAS CAU 120.843 1.50 +H8Z NAQ CAS CAU 118.118 1.50 +H8Z CAS CAU CAV 120.938 1.58 +H8Z CAS CAU H12 119.530 1.50 +H8Z CAV CAU H12 119.532 1.50 +H8Z CAU CAV H14 120.433 3.00 +H8Z CAU CAV H15 120.433 3.00 +H8Z H14 CAV H15 119.133 3.00 +H8Z C4 N3 C2 113.076 1.50 +H8Z C6 NAG H17 119.917 3.00 +H8Z C6 NAG H18 119.917 3.00 +H8Z H17 NAG H18 120.166 3.00 +H8Z NAI NAH CAM 121.549 1.50 +H8Z NAI NAH C4 109.421 1.50 +H8Z CAM NAH C4 129.030 3.00 +H8Z CAJ NAI NAH 106.982 3.00 +H8Z CAP NAQ CAS 123.385 3.00 +H8Z CAP NAQ CAR 113.157 1.60 +H8Z CAS NAQ CAR 123.458 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -194,29 +239,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -H8Z const_27 N3 C2 N1 C6 0.000 10.0 2 -H8Z const_sp2_sp2_2 NAG C6 N1 C2 180.000 5.0 2 -H8Z sp3_sp3_10 CAN CAO CAP NAQ -60.000 10.0 3 -H8Z sp2_sp3_10 CAS NAQ CAP CAO 180.000 10.0 6 -H8Z sp2_sp3_4 CAS NAQ CAR CAM 180.000 10.0 6 -H8Z sp2_sp2_7 OAT CAS CAU CAV 0.000 5.0 2 -H8Z sp2_sp2_3 OAT CAS NAQ CAP 0.000 5.0 2 -H8Z sp2_sp2_9 CAS CAU CAV H14 180.000 5.0 2 -H8Z const_22 CAM NAH NAI CAJ 180.000 10.0 2 -H8Z const_13 N1 C2 N3 C4 0.000 10.0 2 -H8Z const_sp2_sp2_6 CAJ C5 C6 NAG 0.000 5.0 2 -H8Z const_sp2_sp2_7 NAH C4 C5 CAJ 0.000 5.0 2 -H8Z const_16 C4 C5 CAJ CAK 180.000 10.0 2 -H8Z sp2_sp2_13 C5 C6 NAG H17 180.000 5.0 2 -H8Z const_12 NAH C4 N3 C2 180.000 10.0 2 -H8Z const_23 C5 C4 NAH NAI 0.000 10.0 2 -H8Z const_20 CAK CAJ NAI NAH 180.000 10.0 2 -H8Z other_tor_2 CAL CAK CAJ NAI 90.000 10.0 1 -H8Z other_tor_1 CAJ CAK CAL H2 180.000 10.0 1 -H8Z sp3_sp3_1 CAN CAM CAR NAQ 60.000 10.0 3 -H8Z sp2_sp3_13 NAI NAH CAM CAR 150.000 10.0 6 -H8Z sp3_sp3_28 CAR CAM CAN CAO 180.000 10.0 3 -H8Z sp3_sp3_19 CAM CAN CAO CAP 60.000 10.0 3 +H8Z const_0 N3 C2 N1 C6 0.000 0.0 1 +H8Z const_1 NAG C6 N1 C2 180.000 0.0 1 +H8Z sp3_sp3_1 CAN CAO CAP NAQ -60.000 10.0 3 +H8Z sp2_sp3_1 CAS NAQ CAP CAO 180.000 20.0 6 +H8Z sp2_sp3_2 CAS NAQ CAR CAM 180.000 20.0 6 +H8Z sp2_sp2_1 OAT CAS CAU CAV 0.000 5.0 2 +H8Z sp2_sp2_2 OAT CAS NAQ CAP 0.000 5.0 2 +H8Z sp2_sp2_3 CAS CAU CAV H14 180.000 5.0 2 +H8Z const_2 CAM NAH NAI CAJ 180.000 0.0 1 +H8Z const_3 N1 C2 N3 C4 0.000 0.0 1 +H8Z const_4 CAJ C5 C6 NAG 0.000 0.0 1 +H8Z const_5 NAH C4 C5 CAJ 0.000 0.0 1 +H8Z const_6 C4 C5 CAJ CAK 180.000 0.0 1 +H8Z sp2_sp2_4 C5 C6 NAG H17 180.000 5.0 2 +H8Z const_7 NAH C4 N3 C2 180.000 0.0 1 +H8Z const_8 C5 C4 NAH NAI 0.000 0.0 1 +H8Z const_9 CAK CAJ NAI NAH 180.000 0.0 1 +H8Z sp3_sp3_2 CAN CAM CAR NAQ 60.000 10.0 3 +H8Z sp2_sp3_3 NAI NAH CAM CAR 150.000 20.0 6 +H8Z sp3_sp3_3 CAR CAM CAN CAO 180.000 10.0 3 +H8Z sp3_sp3_4 CAM CAN CAO CAP 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -225,63 +269,95 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -H8Z chir_1 CAM NAH CAR CAN negative +H8Z chir_1 CAM NAH CAR CAN negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -H8Z plan-1 C2 0.020 -H8Z plan-1 C4 0.020 -H8Z plan-1 C5 0.020 -H8Z plan-1 C6 0.020 -H8Z plan-1 CAJ 0.020 -H8Z plan-1 CAK 0.020 -H8Z plan-1 CAM 0.020 -H8Z plan-1 H1 0.020 -H8Z plan-1 N1 0.020 -H8Z plan-1 N3 0.020 -H8Z plan-1 NAG 0.020 -H8Z plan-1 NAH 0.020 -H8Z plan-1 NAI 0.020 -H8Z plan-2 CAS 0.020 -H8Z plan-2 CAU 0.020 -H8Z plan-2 NAQ 0.020 -H8Z plan-2 OAT 0.020 -H8Z plan-3 CAS 0.020 -H8Z plan-3 CAU 0.020 -H8Z plan-3 CAV 0.020 -H8Z plan-3 H12 0.020 -H8Z plan-4 CAU 0.020 -H8Z plan-4 CAV 0.020 -H8Z plan-4 H14 0.020 -H8Z plan-4 H15 0.020 -H8Z plan-5 C6 0.020 -H8Z plan-5 H17 0.020 -H8Z plan-5 H18 0.020 -H8Z plan-5 NAG 0.020 -H8Z plan-6 CAP 0.020 -H8Z plan-6 CAR 0.020 -H8Z plan-6 CAS 0.020 -H8Z plan-6 NAQ 0.020 +H8Z plan-1 C2 0.020 +H8Z plan-1 C4 0.020 +H8Z plan-1 C5 0.020 +H8Z plan-1 C6 0.020 +H8Z plan-1 CAJ 0.020 +H8Z plan-1 H1 0.020 +H8Z plan-1 N1 0.020 +H8Z plan-1 N3 0.020 +H8Z plan-1 NAG 0.020 +H8Z plan-1 NAH 0.020 +H8Z plan-2 C4 0.020 +H8Z plan-2 C5 0.020 +H8Z plan-2 C6 0.020 +H8Z plan-2 CAJ 0.020 +H8Z plan-2 CAK 0.020 +H8Z plan-2 CAM 0.020 +H8Z plan-2 N3 0.020 +H8Z plan-2 NAH 0.020 +H8Z plan-2 NAI 0.020 +H8Z plan-3 CAS 0.020 +H8Z plan-3 CAU 0.020 +H8Z plan-3 NAQ 0.020 +H8Z plan-3 OAT 0.020 +H8Z plan-4 CAS 0.020 +H8Z plan-4 CAU 0.020 +H8Z plan-4 CAV 0.020 +H8Z plan-4 H12 0.020 +H8Z plan-5 CAU 0.020 +H8Z plan-5 CAV 0.020 +H8Z plan-5 H14 0.020 +H8Z plan-5 H15 0.020 +H8Z plan-6 C6 0.020 +H8Z plan-6 H17 0.020 +H8Z plan-6 H18 0.020 +H8Z plan-6 NAG 0.020 +H8Z plan-7 CAP 0.020 +H8Z plan-7 CAR 0.020 +H8Z plan-7 CAS 0.020 +H8Z plan-7 NAQ 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +H8Z ring-1 N1 YES +H8Z ring-1 C2 YES +H8Z ring-1 C5 YES +H8Z ring-1 C6 YES +H8Z ring-1 C4 YES +H8Z ring-1 N3 YES +H8Z ring-2 CAM NO +H8Z ring-2 CAN NO +H8Z ring-2 CAO NO +H8Z ring-2 CAP NO +H8Z ring-2 CAR NO +H8Z ring-2 NAQ NO +H8Z ring-3 C5 YES +H8Z ring-3 C4 YES +H8Z ring-3 CAJ YES +H8Z ring-3 NAH YES +H8Z ring-3 NAI YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -H8Z InChI InChI 1.03 InChI=1S/C15H16N6O/c1-3-11-13-14(16)17-9-18-15(13)21(19-11)10-6-5-7-20(8-10)12(22)4-2/h1,4,9-10H,2,5-8H2,(H2,16,17,18)/t10-/m1/s1 -H8Z InChIKey InChI 1.03 XXFDMGXYEIKFNZ-SNVBAGLBSA-N -H8Z SMILES_CANONICAL CACTVS 3.385 Nc1ncnc2n(nc(C#C)c12)[C@@H]3CCCN(C3)C(=O)C=C -H8Z SMILES CACTVS 3.385 Nc1ncnc2n(nc(C#C)c12)[CH]3CCCN(C3)C(=O)C=C -H8Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C=CC(=O)N1CCC[C@H](C1)n2c3c(c(n2)C#C)c(ncn3)N -H8Z SMILES "OpenEye OEToolkits" 2.0.6 C=CC(=O)N1CCCC(C1)n2c3c(c(n2)C#C)c(ncn3)N +H8Z InChI InChI 1.03 "InChI=1S/C15H16N6O/c1-3-11-13-14(16)17-9-18-15(13)21(19-11)10-6-5-7-20(8-10)12(22)4-2/h1,4,9-10H,2,5-8H2,(H2,16,17,18)/t10-/m1/s1" +H8Z InChIKey InChI 1.03 XXFDMGXYEIKFNZ-SNVBAGLBSA-N +H8Z SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(nc(C#C)c12)[C@@H]3CCCN(C3)C(=O)C=C" +H8Z SMILES CACTVS 3.385 "Nc1ncnc2n(nc(C#C)c12)[CH]3CCCN(C3)C(=O)C=C" +H8Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C=CC(=O)N1CCC[C@H](C1)n2c3c(c(n2)C#C)c(ncn3)N" +H8Z SMILES "OpenEye OEToolkits" 2.0.6 "C=CC(=O)N1CCCC(C1)n2c3c(c(n2)C#C)c(ncn3)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -H8Z acedrg 243 "dictionary generator" -H8Z acedrg_database 11 "data source" -H8Z rdkit 2017.03.2 "Chemoinformatics tool" -H8Z refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H8Z acedrg 326 "dictionary generator" +H8Z acedrg_database 12 "data source" +H8Z rdkit 2023.03.3 "Chemoinformatics tool" +H8Z servalcat 0.4.120 'optimization tool' diff --git a/h/H94.cif b/h/H94.cif index 68c6ae433..64289560e 100644 --- a/h/H94.cif +++ b/h/H94.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,130 +7,186 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -H94 H94 6-{4-[(4R)-4-hydroxy-6-oxo-4-(trifluoromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl}-4-(trifluoromethyl)pyridine-3-carbonitrile NON-POLYMER 49 33 . -# +H94 H94 "6-{4-[(4R)-4-hydroxy-6-oxo-4-(trifluoromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl}-4-(trifluoromethyl)pyridine-3-carbonitrile" NON-POLYMER 49 33 . + data_comp_H94 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -H94 C10 C CR5 0 88.095 -3.172 112.348 -H94 C11 C CR56 0 89.231 -3.829 111.978 -H94 C12 C CH1 0 87.702 -1.721 112.329 -H94 C13 C CH2 0 87.371 -1.195 113.719 -H94 C14 C CH2 0 86.954 0.252 113.684 -H94 C16 C CH2 0 86.144 0.000 111.382 -H94 C17 C CH2 0 86.546 -1.451 111.375 -H94 C18 C CR6 0 84.645 1.002 113.108 -H94 C19 C CR16 0 83.833 0.430 114.108 -H94 C20 C CR6 0 82.615 1.032 114.444 -H94 C21 C CR6 0 82.255 2.206 113.747 -H94 C22 C CR16 0 83.118 2.707 112.769 -H94 C24 C CSP 0 81.033 2.933 113.986 -H94 F34 F F 0 92.564 -2.270 112.039 -H94 C31 C CT 0 91.396 -2.723 112.506 -H94 F32 F F 0 91.684 -3.592 113.481 -H94 F33 F F 0 90.799 -1.681 113.093 -H94 C2 C CT 0 90.532 -3.340 111.407 -H94 O1 O OH1 0 90.272 -2.323 110.435 -H94 C7 C CR56 0 89.017 -5.182 112.227 -H94 N6 N NR6 0 89.938 -6.154 111.974 -H94 C4 C CR6 0 91.141 -5.827 111.435 -H94 O5 O O 0 92.112 -6.571 111.551 -H94 C3 C CH2 0 91.229 -4.519 110.696 -H94 N9 N NR5 0 87.229 -4.094 112.800 -H94 N8 N NRD5 0 87.780 -5.332 112.730 -H94 N15 N NR6 0 85.843 0.450 112.746 -H94 N23 N NRD6 0 84.280 2.126 112.455 -H94 N25 N NSP 0 80.031 3.498 114.065 -H94 C26 C CT 0 81.726 0.432 115.520 -H94 F27 F F 0 82.220 -0.674 116.071 -H94 F28 F F 0 81.509 1.266 116.532 -H94 F29 F F 0 80.524 0.094 115.063 -H94 H1 H H 0 88.480 -1.206 111.999 -H94 H2 H H 0 86.638 -1.738 114.103 -H94 H3 H H 0 88.167 -1.293 114.300 -H94 H4 H H 0 87.715 0.805 113.406 -H94 H5 H H 0 86.681 0.536 114.583 -H94 H6 H H 0 85.354 0.124 110.813 -H94 H7 H H 0 86.874 0.544 111.016 -H94 H8 H H 0 85.772 -2.007 111.641 -H94 H9 H H 0 86.816 -1.712 110.459 -H94 H10 H H 0 84.105 -0.355 114.553 -H94 H11 H H 0 82.869 3.492 112.308 -H94 H12 H H 0 90.957 -2.173 109.952 -H94 H13 H H 0 89.781 -7.008 112.149 -H94 H14 H H 0 92.173 -4.304 110.555 -H94 H15 H H 0 90.819 -4.638 109.816 -H94 H16 H H 0 86.410 -3.953 113.106 +H94 C10 C1 C CR5 0 88.114 -3.432 112.257 +H94 C11 C2 C CR56 0 89.330 -3.879 111.809 +H94 C12 C3 C CH1 0 87.614 -2.025 112.453 +H94 C13 C4 C CH2 0 87.041 -1.760 113.856 +H94 C14 C5 C CH2 0 86.635 -0.293 114.012 +H94 C16 C6 C CH2 0 86.147 -0.142 111.584 +H94 C17 C7 C CH2 0 86.587 -1.597 111.395 +H94 C18 C8 C CR6 0 84.546 0.924 113.218 +H94 C19 C9 C CR16 0 83.748 0.789 114.369 +H94 C20 C10 C CR6 0 82.618 1.587 114.548 +H94 C21 C11 C CR6 0 82.293 2.494 113.529 +H94 C22 C12 C CR16 0 83.108 2.557 112.408 +H94 C24 C13 C CSP 0 81.141 3.358 113.617 +H94 F34 F1 F F 0 92.565 -2.146 112.258 +H94 C31 C14 C CT 0 91.441 -2.784 112.596 +H94 F32 F2 F F 0 91.798 -3.811 113.369 +H94 F33 F3 F F 0 90.767 -1.943 113.382 +H94 C2 C15 C CT 0 90.615 -3.219 111.372 +H94 O1 O1 O OH1 0 90.394 -2.077 110.527 +H94 C7 C16 C CR56 0 89.256 -5.264 111.839 +H94 N6 N1 N NH1 0 90.274 -6.089 111.454 +H94 C4 C17 C CR6 0 91.411 -5.614 110.867 +H94 O5 O2 O O 0 92.362 -6.357 110.634 +H94 C3 C18 C CH2 0 91.427 -4.166 110.463 +H94 N9 N2 N NH1 0 87.360 -4.520 112.508 +H94 N8 N3 N N20 0 88.055 -5.647 112.250 +H94 N15 N4 N NH0 0 85.685 0.142 112.963 +H94 N23 N5 N N20 0 84.183 1.787 112.247 +H94 N25 N6 N NSP 0 80.229 4.043 113.687 +H94 C26 C19 C CT 0 81.771 1.477 115.786 +H94 F27 F4 F F 0 82.205 0.588 116.668 +H94 F28 F5 F F 0 81.707 2.607 116.472 +H94 F29 F6 F F 0 80.528 1.105 115.532 +H94 H1 H1 H H 0 88.401 -1.435 112.350 +H94 H2 H2 H H 0 87.722 -1.986 114.537 +H94 H3 H3 H H 0 86.251 -2.338 114.007 +H94 H4 H4 H H 0 86.239 -0.172 114.899 +H94 H5 H5 H H 0 87.439 0.267 113.971 +H94 H6 H6 H H 0 85.426 0.043 110.948 +H94 H7 H7 H H 0 86.897 0.450 111.366 +H94 H8 H8 H H 0 86.987 -1.701 110.495 +H94 H9 H9 H H 0 85.795 -2.188 111.446 +H94 H10 H10 H H 0 83.979 0.178 115.045 +H94 H11 H11 H H 0 82.885 3.168 111.726 +H94 H12 H12 H H 0 90.157 -1.387 110.948 +H94 H13 H13 H H 0 90.219 -6.972 111.577 +H94 H14 H14 H H 0 91.072 -4.105 109.552 +H94 H15 H15 H H 0 92.358 -3.866 110.425 +H94 H16 H16 H H 0 86.530 -4.541 112.803 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +H94 C10 C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(C[6]C[6]2H){1|N<3>,1|O<2>,4|C<4>,4|H<1>} +H94 C11 C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]C[6])(C[6]C[6]CO){1|C<3>,2|C<4>,5|H<1>} +H94 C12 C[6](C[5a]C[5a,6]N[5a])(C[6]C[6]HH)2(H){1|C<3>,1|C<4>,1|N<2>,1|N<3>,5|H<1>} +H94 C13 C[6](C[6]C[5a]C[6]H)(C[6]N[6]HH)(H)2{1|C<4>,1|N<3>,2|C<3>,2|H<1>} +H94 C14 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{1|C<4>,1|N<2>,2|C<3>,3|H<1>} +H94 C16 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{1|C<4>,1|N<2>,2|C<3>,3|H<1>} +H94 C17 C[6](C[6]C[5a]C[6]H)(C[6]N[6]HH)(H)2{1|C<4>,1|N<3>,2|C<3>,2|H<1>} +H94 C18 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(N[6]C[6]2){1|C<3>,3|C<4>,5|H<1>} +H94 C19 C[6a](C[6a]N[6a]N[6])(C[6a]C[6a]C)(H){1|C<2>,1|C<3>,2|C<4>} +H94 C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CF3){1|H<1>,1|N<2>,1|N<3>} +H94 C21 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(CN){1|C<3>,1|H<1>} +H94 C22 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|N<3>} +H94 C24 C(C[6a]C[6a]2)(N) +H94 F34 F(CC[6]FF) +H94 C31 C(C[6]C[5a,6]C[6]O)(F)3 +H94 F32 F(CC[6]FF) +H94 F33 F(CC[6]FF) +H94 C2 C[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(CF3)(OH){1|C<4>,1|N<2>,1|O<1>,2|N<3>} +H94 O1 O(C[6]C[5a,6]C[6]C)(H) +H94 C7 C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(N[6]C[6]H){1|H<1>,1|O<1>,1|O<2>,3|C<4>} +H94 N6 N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]O)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>} +H94 C4 C[6](N[6]C[5a,6]H)(C[6]C[6]HH)(O){1|C<3>,1|C<4>,1|N<2>,1|O<2>} +H94 O5 O(C[6]C[6]N[6]) +H94 C3 C[6](C[6]C[5a,6]CO)(C[6]N[6]O)(H)2{1|H<1>,2|C<3>} +H94 N9 N[5a](C[5a]C[5a,6]C[6])(N[5a]C[5a,6])(H){1|H<1>,1|N<3>,3|C<4>} +H94 N8 N[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]H){1|C<3>,1|H<1>,2|C<4>} +H94 N15 N[6](C[6a]C[6a]N[6a])(C[6]C[6]HH)2{1|C<4>,2|C<3>,5|H<1>} +H94 N23 N[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +H94 N25 N(CC[6a]) +H94 C26 C(C[6a]C[6a]2)(F)3 +H94 F27 F(CC[6a]FF) +H94 F28 F(CC[6a]FF) +H94 F29 F(CC[6a]FF) +H94 H1 H(C[6]C[5a]C[6]2) +H94 H2 H(C[6]C[6]2H) +H94 H3 H(C[6]C[6]2H) +H94 H4 H(C[6]C[6]N[6]H) +H94 H5 H(C[6]C[6]N[6]H) +H94 H6 H(C[6]C[6]N[6]H) +H94 H7 H(C[6]C[6]N[6]H) +H94 H8 H(C[6]C[6]2H) +H94 H9 H(C[6]C[6]2H) +H94 H10 H(C[6a]C[6a]2) +H94 H11 H(C[6a]C[6a]N[6a]) +H94 H12 H(OC[6]) +H94 H13 H(N[6]C[5a,6]C[6]) +H94 H14 H(C[6]C[6]2H) +H94 H15 H(C[6]C[6]2H) +H94 H16 H(N[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -H94 C2 O1 SINGLE n 1.429 0.0100 1.429 0.0100 -H94 C4 O5 DOUBLE n 1.228 0.0100 1.228 0.0100 -H94 C4 C3 SINGLE n 1.502 0.0100 1.502 0.0100 -H94 C2 C3 SINGLE n 1.537 0.0100 1.537 0.0100 -H94 N6 C4 SINGLE n 1.350 0.0143 1.350 0.0143 -H94 C11 C2 SINGLE n 1.497 0.0117 1.497 0.0117 -H94 C31 C2 SINGLE n 1.524 0.0100 1.524 0.0100 -H94 C16 C17 SINGLE n 1.499 0.0200 1.499 0.0200 -H94 C12 C17 SINGLE n 1.518 0.0168 1.518 0.0168 -H94 C16 N15 SINGLE n 1.465 0.0100 1.465 0.0100 -H94 C7 N6 SINGLE n 1.359 0.0106 1.359 0.0106 -H94 C11 C7 SINGLE y 1.380 0.0200 1.380 0.0200 -H94 C10 C11 DOUBLE y 1.361 0.0105 1.361 0.0105 -H94 C7 N8 DOUBLE y 1.345 0.0200 1.345 0.0200 -H94 F34 C31 SINGLE n 1.337 0.0100 1.337 0.0100 -H94 C22 N23 DOUBLE y 1.333 0.0100 1.333 0.0100 -H94 C18 N23 SINGLE y 1.345 0.0100 1.345 0.0100 -H94 C10 C12 SINGLE n 1.503 0.0100 1.503 0.0100 -H94 C10 N9 SINGLE y 1.343 0.0100 1.343 0.0100 -H94 C21 C22 SINGLE y 1.395 0.0100 1.395 0.0100 -H94 C12 C13 SINGLE n 1.518 0.0168 1.518 0.0168 -H94 N9 N8 SINGLE y 1.357 0.0100 1.357 0.0100 -H94 C31 F33 SINGLE n 1.337 0.0100 1.337 0.0100 -H94 C31 F32 SINGLE n 1.337 0.0100 1.337 0.0100 -H94 C18 N15 SINGLE n 1.366 0.0103 1.366 0.0103 -H94 C14 N15 SINGLE n 1.465 0.0100 1.465 0.0100 -H94 C18 C19 DOUBLE y 1.405 0.0100 1.405 0.0100 -H94 C21 C24 SINGLE n 1.440 0.0102 1.440 0.0102 -H94 C20 C21 DOUBLE y 1.402 0.0119 1.402 0.0119 -H94 C24 N25 TRIPLE n 1.149 0.0200 1.149 0.0200 -H94 C13 C14 SINGLE n 1.499 0.0200 1.499 0.0200 -H94 C19 C20 SINGLE y 1.393 0.0100 1.393 0.0100 -H94 C20 C26 SINGLE n 1.510 0.0121 1.510 0.0121 -H94 C26 F29 SINGLE n 1.329 0.0183 1.329 0.0183 -H94 C26 F28 SINGLE n 1.329 0.0183 1.329 0.0183 -H94 C26 F27 SINGLE n 1.329 0.0183 1.329 0.0183 -H94 C12 H1 SINGLE n 1.089 0.0100 0.990 0.0127 -H94 C13 H2 SINGLE n 1.089 0.0100 0.990 0.0100 -H94 C13 H3 SINGLE n 1.089 0.0100 0.990 0.0100 -H94 C14 H4 SINGLE n 1.089 0.0100 0.981 0.0110 -H94 C14 H5 SINGLE n 1.089 0.0100 0.981 0.0110 -H94 C16 H6 SINGLE n 1.089 0.0100 0.981 0.0110 -H94 C16 H7 SINGLE n 1.089 0.0100 0.981 0.0110 -H94 C17 H8 SINGLE n 1.089 0.0100 0.990 0.0100 -H94 C17 H9 SINGLE n 1.089 0.0100 0.990 0.0100 -H94 C19 H10 SINGLE n 1.082 0.0130 0.943 0.0168 -H94 C22 H11 SINGLE n 1.082 0.0130 0.943 0.0188 -H94 O1 H12 SINGLE n 0.970 0.0120 0.848 0.0200 -H94 N6 H13 SINGLE n 1.016 0.0100 0.886 0.0200 -H94 C3 H14 SINGLE n 1.089 0.0100 0.978 0.0152 -H94 C3 H15 SINGLE n 1.089 0.0100 0.978 0.0152 -H94 N9 H16 SINGLE n 1.016 0.0100 0.886 0.0200 +H94 C2 O1 SINGLE n 1.428 0.0153 1.428 0.0153 +H94 C4 O5 DOUBLE n 1.229 0.0100 1.229 0.0100 +H94 C4 C3 SINGLE n 1.501 0.0104 1.501 0.0104 +H94 C2 C3 SINGLE n 1.534 0.0100 1.534 0.0100 +H94 N6 C4 SINGLE n 1.362 0.0100 1.362 0.0100 +H94 C11 C2 SINGLE n 1.498 0.0105 1.498 0.0105 +H94 C31 C2 SINGLE n 1.531 0.0100 1.531 0.0100 +H94 C16 C17 SINGLE n 1.513 0.0170 1.513 0.0170 +H94 C12 C17 SINGLE n 1.530 0.0117 1.530 0.0117 +H94 C16 N15 SINGLE n 1.465 0.0100 1.465 0.0100 +H94 C7 N6 SINGLE n 1.362 0.0132 1.362 0.0132 +H94 C11 C7 SINGLE y 1.380 0.0182 1.380 0.0182 +H94 C10 C11 DOUBLE y 1.365 0.0100 1.365 0.0100 +H94 C7 N8 DOUBLE y 1.327 0.0100 1.327 0.0100 +H94 F34 C31 SINGLE n 1.335 0.0100 1.335 0.0100 +H94 C22 N23 DOUBLE y 1.334 0.0106 1.334 0.0106 +H94 C18 N23 SINGLE y 1.344 0.0100 1.344 0.0100 +H94 C10 C12 SINGLE n 1.502 0.0100 1.502 0.0100 +H94 C10 N9 SINGLE y 1.344 0.0100 1.344 0.0100 +H94 C21 C22 SINGLE y 1.393 0.0149 1.393 0.0149 +H94 C12 C13 SINGLE n 1.530 0.0117 1.530 0.0117 +H94 N9 N8 SINGLE y 1.354 0.0200 1.354 0.0200 +H94 C31 F33 SINGLE n 1.335 0.0100 1.335 0.0100 +H94 C31 F32 SINGLE n 1.335 0.0100 1.335 0.0100 +H94 C18 N15 SINGLE n 1.374 0.0141 1.374 0.0141 +H94 C14 N15 SINGLE n 1.465 0.0100 1.465 0.0100 +H94 C18 C19 DOUBLE y 1.399 0.0100 1.399 0.0100 +H94 C21 C24 SINGLE n 1.442 0.0100 1.442 0.0100 +H94 C20 C21 DOUBLE y 1.402 0.0100 1.402 0.0100 +H94 C24 N25 TRIPLE n 1.143 0.0104 1.143 0.0104 +H94 C13 C14 SINGLE n 1.513 0.0170 1.513 0.0170 +H94 C19 C20 SINGLE y 1.388 0.0144 1.388 0.0144 +H94 C20 C26 SINGLE n 1.497 0.0100 1.497 0.0100 +H94 C26 F29 SINGLE n 1.323 0.0200 1.323 0.0200 +H94 C26 F28 SINGLE n 1.323 0.0200 1.323 0.0200 +H94 C26 F27 SINGLE n 1.323 0.0200 1.323 0.0200 +H94 C12 H1 SINGLE n 1.092 0.0100 0.989 0.0105 +H94 C13 H2 SINGLE n 1.092 0.0100 0.990 0.0100 +H94 C13 H3 SINGLE n 1.092 0.0100 0.990 0.0100 +H94 C14 H4 SINGLE n 1.092 0.0100 0.980 0.0105 +H94 C14 H5 SINGLE n 1.092 0.0100 0.980 0.0105 +H94 C16 H6 SINGLE n 1.092 0.0100 0.980 0.0105 +H94 C16 H7 SINGLE n 1.092 0.0100 0.980 0.0105 +H94 C17 H8 SINGLE n 1.092 0.0100 0.990 0.0100 +H94 C17 H9 SINGLE n 1.092 0.0100 0.990 0.0100 +H94 C19 H10 SINGLE n 1.085 0.0150 0.942 0.0153 +H94 C22 H11 SINGLE n 1.085 0.0150 0.943 0.0180 +H94 O1 H12 SINGLE n 0.972 0.0180 0.845 0.0200 +H94 N6 H13 SINGLE n 1.013 0.0120 0.893 0.0200 +H94 C3 H14 SINGLE n 1.092 0.0100 0.979 0.0149 +H94 C3 H15 SINGLE n 1.092 0.0100 0.979 0.0149 +H94 N9 H16 SINGLE n 1.013 0.0120 0.881 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -139,100 +194,101 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -H94 C11 C10 C12 130.286 3.00 -H94 C11 C10 N9 107.467 1.64 -H94 C12 C10 N9 122.247 2.89 -H94 C2 C11 C7 122.034 2.35 -H94 C2 C11 C10 130.700 2.34 -H94 C7 C11 C10 107.266 1.51 -H94 C17 C12 C10 112.379 1.50 -H94 C17 C12 C13 110.119 1.94 -H94 C17 C12 H1 107.498 1.50 -H94 C10 C12 C13 112.379 1.50 -H94 C10 C12 H1 107.266 1.50 -H94 C13 C12 H1 107.498 1.50 -H94 C12 C13 C14 111.741 1.61 -H94 C12 C13 H2 109.230 1.50 -H94 C12 C13 H3 109.230 1.50 -H94 C14 C13 H2 109.491 1.50 -H94 C14 C13 H3 109.491 1.50 -H94 H2 C13 H3 108.430 1.50 -H94 N15 C14 C13 110.478 1.50 -H94 N15 C14 H4 109.264 1.50 -H94 N15 C14 H5 109.264 1.50 -H94 C13 C14 H4 109.565 1.50 -H94 C13 C14 H5 109.565 1.50 -H94 H4 C14 H5 108.202 1.50 -H94 C17 C16 N15 110.478 1.50 -H94 C17 C16 H6 109.565 1.50 -H94 C17 C16 H7 109.565 1.50 -H94 N15 C16 H6 109.264 1.50 -H94 N15 C16 H7 109.264 1.50 -H94 H6 C16 H7 108.202 1.50 -H94 C16 C17 C12 111.741 1.61 -H94 C16 C17 H8 109.491 1.50 -H94 C16 C17 H9 109.491 1.50 -H94 C12 C17 H8 109.230 1.50 -H94 C12 C17 H9 109.230 1.50 -H94 H8 C17 H9 108.430 1.50 -H94 N23 C18 N15 116.756 1.50 -H94 N23 C18 C19 121.023 1.50 -H94 N15 C18 C19 122.221 1.50 -H94 C18 C19 C20 119.487 1.50 -H94 C18 C19 H10 121.166 1.50 -H94 C20 C19 H10 119.348 1.50 -H94 C21 C20 C19 118.600 1.50 -H94 C21 C20 C26 121.380 1.50 -H94 C19 C20 C26 120.020 1.50 -H94 C22 C21 C24 118.229 3.00 -H94 C22 C21 C20 119.855 1.50 -H94 C24 C21 C20 121.915 1.54 -H94 N23 C22 C21 123.006 1.50 -H94 N23 C22 H11 118.563 1.50 -H94 C21 C22 H11 118.431 1.50 -H94 C21 C24 N25 177.968 1.50 -H94 C2 C31 F34 112.157 1.50 -H94 C2 C31 F33 112.157 1.50 -H94 C2 C31 F32 112.157 1.50 -H94 F34 C31 F33 106.784 1.50 -H94 F34 C31 F32 106.784 1.50 -H94 F33 C31 F32 106.784 1.50 -H94 O1 C2 C3 108.956 1.55 -H94 O1 C2 C11 111.166 2.62 -H94 O1 C2 C31 108.927 2.86 -H94 C3 C2 C11 109.233 1.61 -H94 C3 C2 C31 111.163 2.25 -H94 C11 C2 C31 111.002 2.24 -H94 C2 O1 H12 108.992 3.00 -H94 N6 C7 C11 123.234 2.18 -H94 N6 C7 N8 128.208 1.50 -H94 C11 C7 N8 108.558 2.33 -H94 C4 N6 C7 118.647 2.03 -H94 C4 N6 H13 118.639 2.61 -H94 C7 N6 H13 122.714 2.22 -H94 O5 C4 C3 122.018 1.50 -H94 O5 C4 N6 121.340 1.50 -H94 C3 C4 N6 116.642 1.50 -H94 C4 C3 C2 112.021 2.38 -H94 C4 C3 H14 108.553 1.50 -H94 C4 C3 H15 108.553 1.50 -H94 C2 C3 H14 108.803 1.50 -H94 C2 C3 H15 108.803 1.50 -H94 H14 C3 H15 107.877 1.50 -H94 C10 N9 N8 110.038 1.50 -H94 C10 N9 H16 127.267 3.00 -H94 N8 N9 H16 122.696 2.59 -H94 C7 N8 N9 106.671 1.50 -H94 C16 N15 C18 123.295 1.63 -H94 C16 N15 C14 113.410 1.54 -H94 C18 N15 C14 123.295 1.63 -H94 C22 N23 C18 118.028 1.50 -H94 C20 C26 F29 112.758 1.50 -H94 C20 C26 F28 112.758 1.50 -H94 C20 C26 F27 112.758 1.50 -H94 F29 C26 F28 105.974 1.50 -H94 F29 C26 F27 105.974 1.50 -H94 F28 C26 F27 105.974 1.50 +H94 C11 C10 C12 129.469 3.00 +H94 C11 C10 N9 107.424 3.00 +H94 C12 C10 N9 123.107 3.00 +H94 C2 C11 C7 122.316 3.00 +H94 C2 C11 C10 130.052 3.00 +H94 C7 C11 C10 107.633 3.00 +H94 C17 C12 C10 112.428 1.50 +H94 C17 C12 C13 109.713 1.50 +H94 C17 C12 H1 107.756 1.50 +H94 C10 C12 C13 112.428 1.50 +H94 C10 C12 H1 107.299 1.50 +H94 C13 C12 H1 107.756 1.50 +H94 C12 C13 C14 111.489 3.00 +H94 C12 C13 H2 109.368 1.50 +H94 C12 C13 H3 109.368 1.50 +H94 C14 C13 H2 109.378 1.50 +H94 C14 C13 H3 109.378 1.50 +H94 H2 C13 H3 108.149 1.50 +H94 N15 C14 C13 110.495 1.50 +H94 N15 C14 H4 109.483 1.50 +H94 N15 C14 H5 109.483 1.50 +H94 C13 C14 H4 109.261 1.50 +H94 C13 C14 H5 109.261 1.50 +H94 H4 C14 H5 108.210 1.50 +H94 C17 C16 N15 110.495 1.50 +H94 C17 C16 H6 109.261 1.50 +H94 C17 C16 H7 109.261 1.50 +H94 N15 C16 H6 109.483 1.50 +H94 N15 C16 H7 109.483 1.50 +H94 H6 C16 H7 108.210 1.50 +H94 C16 C17 C12 111.489 3.00 +H94 C16 C17 H8 109.378 1.50 +H94 C16 C17 H9 109.378 1.50 +H94 C12 C17 H8 109.368 1.50 +H94 C12 C17 H9 109.368 1.50 +H94 H8 C17 H9 108.149 1.50 +H94 N23 C18 N15 116.584 1.50 +H94 N23 C18 C19 121.419 2.52 +H94 N15 C18 C19 121.997 1.50 +H94 C18 C19 C20 119.623 1.50 +H94 C18 C19 H10 121.095 1.50 +H94 C20 C19 H10 119.282 1.50 +H94 C21 C20 C19 118.619 1.50 +H94 C21 C20 C26 120.984 1.50 +H94 C19 C20 C26 120.396 1.79 +H94 C22 C21 C24 120.127 1.50 +H94 C22 C21 C20 119.457 1.50 +H94 C24 C21 C20 120.416 1.81 +H94 N23 C22 C21 122.783 1.50 +H94 N23 C22 H11 118.700 1.50 +H94 C21 C22 H11 118.518 1.50 +H94 C21 C24 N25 180.000 3.00 +H94 C2 C31 F34 112.120 1.50 +H94 C2 C31 F33 112.120 1.50 +H94 C2 C31 F32 112.120 1.50 +H94 F34 C31 F33 106.696 1.50 +H94 F34 C31 F32 106.696 1.50 +H94 F33 C31 F32 106.696 1.50 +H94 O1 C2 C3 108.553 2.55 +H94 O1 C2 C11 110.463 3.00 +H94 O1 C2 C31 109.139 3.00 +H94 C3 C2 C11 109.397 2.57 +H94 C3 C2 C31 109.655 1.50 +H94 C11 C2 C31 110.911 3.00 +H94 C2 O1 H12 108.983 3.00 +H94 N6 C7 C11 125.100 3.00 +H94 N6 C7 N8 126.381 2.69 +H94 C11 C7 N8 108.519 3.00 +H94 C4 N6 C7 121.564 1.50 +H94 C4 N6 H13 117.021 2.53 +H94 C7 N6 H13 121.415 3.00 +H94 O5 C4 C3 122.004 2.83 +H94 O5 C4 N6 120.938 1.50 +H94 C3 C4 N6 117.058 1.50 +H94 C4 C3 C2 112.013 3.00 +H94 C4 C3 H14 108.592 1.50 +H94 C4 C3 H15 108.592 1.50 +H94 C2 C3 H14 108.852 1.50 +H94 C2 C3 H15 108.852 1.50 +H94 H14 C3 H15 107.841 2.09 +H94 C10 N9 N8 109.968 1.69 +H94 C10 N9 H16 127.154 3.00 +H94 N8 N9 H16 122.878 3.00 +H94 C7 N8 N9 106.456 1.50 +H94 C16 N15 C18 123.114 1.99 +H94 C16 N15 C14 113.773 1.55 +H94 C18 N15 C14 123.114 1.99 +H94 C22 N23 C18 118.099 1.50 +H94 C20 C26 F29 112.688 1.50 +H94 C20 C26 F28 112.688 1.50 +H94 C20 C26 F27 112.688 1.50 +H94 F29 C26 F28 105.767 3.00 +H94 F29 C26 F27 105.767 3.00 +H94 F28 C26 F27 105.767 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -243,34 +299,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -H94 const_sp2_sp2_4 C12 C10 C11 C2 0.000 5.0 2 -H94 sp2_sp3_26 C11 C10 C12 C17 -90.000 10.0 6 -H94 const_29 C11 C10 N9 N8 0.000 10.0 2 -H94 const_19 C24 C21 C22 N23 180.000 10.0 2 -H94 other_tor_1 N25 C24 C21 C22 90.000 10.0 1 -H94 const_15 C21 C22 N23 C18 0.000 10.0 2 -H94 sp3_sp3_40 O1 C2 C31 F34 180.000 10.0 3 -H94 sp3_sp3_39 C31 C2 O1 H12 -60.000 10.0 3 -H94 sp3_sp3_4 O1 C2 C3 C4 180.000 10.0 3 -H94 sp2_sp2_5 C11 C7 N6 C4 0.000 5.0 2 -H94 const_10 N6 C7 N8 N9 180.000 10.0 2 -H94 sp2_sp3_2 C7 C11 C2 O1 120.000 10.0 6 -H94 const_sp2_sp2_5 C2 C11 C7 N6 0.000 5.0 2 -H94 sp2_sp2_3 O5 C4 N6 C7 180.000 5.0 2 -H94 sp2_sp3_10 O5 C4 C3 C2 180.000 10.0 6 -H94 const_11 C7 N8 N9 C10 0.000 10.0 2 -H94 sp3_sp3_49 C17 C12 C13 C14 180.000 10.0 3 -H94 sp3_sp3_16 C10 C12 C17 C16 180.000 10.0 3 -H94 sp3_sp3_28 C12 C13 C14 N15 60.000 10.0 3 -H94 sp2_sp3_19 C16 N15 C14 C13 0.000 10.0 6 -H94 sp2_sp3_16 C18 N15 C16 C17 180.000 10.0 6 -H94 sp3_sp3_19 N15 C16 C17 C12 -60.000 10.0 3 -H94 sp2_sp2_11 N23 C18 N15 C16 0.000 5.0 2 -H94 const_14 N15 C18 N23 C22 180.000 10.0 2 -H94 const_33 N23 C18 C19 C20 0.000 10.0 2 -H94 const_26 C18 C19 C20 C26 180.000 10.0 2 -H94 const_24 C26 C20 C21 C24 0.000 10.0 2 -H94 sp2_sp3_31 C21 C20 C26 F29 150.000 10.0 6 +H94 const_0 C12 C10 C11 C2 0.000 0.0 1 +H94 sp2_sp3_1 C11 C10 C12 C17 -90.000 20.0 6 +H94 const_1 C11 C10 N9 N8 0.000 0.0 1 +H94 const_2 C24 C21 C22 N23 180.000 0.0 1 +H94 const_3 C21 C22 N23 C18 0.000 0.0 1 +H94 sp3_sp3_1 O1 C2 C31 F34 180.000 10.0 3 +H94 sp3_sp3_2 C31 C2 O1 H12 -60.000 10.0 3 +H94 sp3_sp3_3 O1 C2 C3 C4 180.000 10.0 3 +H94 sp2_sp2_1 C11 C7 N6 C4 0.000 5.0 1 +H94 const_4 N6 C7 N8 N9 180.000 0.0 1 +H94 sp2_sp3_2 C7 C11 C2 O1 120.000 20.0 6 +H94 const_5 C2 C11 C7 N6 0.000 0.0 1 +H94 sp2_sp2_2 O5 C4 N6 C7 180.000 5.0 1 +H94 sp2_sp3_3 O5 C4 C3 C2 180.000 20.0 6 +H94 const_6 C7 N8 N9 C10 0.000 0.0 1 +H94 sp3_sp3_4 C17 C12 C13 C14 180.000 10.0 3 +H94 sp3_sp3_5 C10 C12 C17 C16 180.000 10.0 3 +H94 sp3_sp3_6 C12 C13 C14 N15 60.000 10.0 3 +H94 sp2_sp3_4 C16 N15 C14 C13 0.000 20.0 6 +H94 sp2_sp3_5 C18 N15 C16 C17 180.000 20.0 6 +H94 sp3_sp3_7 N15 C16 C17 C12 -60.000 10.0 3 +H94 sp2_sp2_3 N23 C18 N15 C16 0.000 5.0 2 +H94 const_7 N15 C18 N23 C22 180.000 0.0 1 +H94 const_8 N23 C18 C19 C20 0.000 0.0 1 +H94 const_9 C18 C19 C20 C26 180.000 0.0 1 +H94 const_10 C26 C20 C21 C24 0.000 0.0 1 +H94 sp2_sp3_6 C21 C20 C26 F29 150.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -279,66 +335,98 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -H94 chir_1 C12 C10 C17 C13 both -H94 chir_2 C31 F34 F33 F32 both -H94 chir_3 C2 O1 C31 C11 negative -H94 chir_4 C26 F29 F28 F27 both +H94 chir_1 C2 O1 C31 C11 negative +H94 chir_2 C12 C10 C17 C13 both +H94 chir_3 C31 F34 F33 F32 both +H94 chir_4 C26 F29 F28 F27 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -H94 plan-1 C10 0.020 -H94 plan-1 C11 0.020 -H94 plan-1 C12 0.020 -H94 plan-1 C2 0.020 -H94 plan-1 C7 0.020 -H94 plan-1 H16 0.020 -H94 plan-1 N6 0.020 -H94 plan-1 N8 0.020 -H94 plan-1 N9 0.020 -H94 plan-2 C18 0.020 -H94 plan-2 C19 0.020 -H94 plan-2 C20 0.020 -H94 plan-2 C21 0.020 -H94 plan-2 C22 0.020 -H94 plan-2 C24 0.020 -H94 plan-2 C26 0.020 -H94 plan-2 H10 0.020 -H94 plan-2 H11 0.020 -H94 plan-2 N15 0.020 -H94 plan-2 N23 0.020 -H94 plan-3 C4 0.020 -H94 plan-3 C7 0.020 -H94 plan-3 H13 0.020 -H94 plan-3 N6 0.020 -H94 plan-4 C3 0.020 -H94 plan-4 C4 0.020 -H94 plan-4 N6 0.020 -H94 plan-4 O5 0.020 -H94 plan-5 C14 0.020 -H94 plan-5 C16 0.020 -H94 plan-5 C18 0.020 -H94 plan-5 N15 0.020 +H94 plan-1 C10 0.020 +H94 plan-1 C11 0.020 +H94 plan-1 C12 0.020 +H94 plan-1 C2 0.020 +H94 plan-1 C7 0.020 +H94 plan-1 H16 0.020 +H94 plan-1 N6 0.020 +H94 plan-1 N8 0.020 +H94 plan-1 N9 0.020 +H94 plan-2 C18 0.020 +H94 plan-2 C19 0.020 +H94 plan-2 C20 0.020 +H94 plan-2 C21 0.020 +H94 plan-2 C22 0.020 +H94 plan-2 C24 0.020 +H94 plan-2 C26 0.020 +H94 plan-2 H10 0.020 +H94 plan-2 H11 0.020 +H94 plan-2 N15 0.020 +H94 plan-2 N23 0.020 +H94 plan-3 C4 0.020 +H94 plan-3 C7 0.020 +H94 plan-3 H13 0.020 +H94 plan-3 N6 0.020 +H94 plan-4 C3 0.020 +H94 plan-4 C4 0.020 +H94 plan-4 N6 0.020 +H94 plan-4 O5 0.020 +H94 plan-5 C14 0.020 +H94 plan-5 C16 0.020 +H94 plan-5 C18 0.020 +H94 plan-5 N15 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +H94 ring-1 C10 YES +H94 ring-1 C11 YES +H94 ring-1 C7 YES +H94 ring-1 N9 YES +H94 ring-1 N8 YES +H94 ring-2 C18 YES +H94 ring-2 C19 YES +H94 ring-2 C20 YES +H94 ring-2 C21 YES +H94 ring-2 C22 YES +H94 ring-2 N23 YES +H94 ring-3 C11 NO +H94 ring-3 C2 NO +H94 ring-3 C7 NO +H94 ring-3 N6 NO +H94 ring-3 C4 NO +H94 ring-3 C3 NO +H94 ring-4 C12 NO +H94 ring-4 C13 NO +H94 ring-4 C14 NO +H94 ring-4 C16 NO +H94 ring-4 C17 NO +H94 ring-4 N15 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -H94 SMILES ACDLabs 12.01 c3(C1CCN(CC1)c2cc(C(F)(F)F)c(C#N)cn2)nnc4c3C(C(F)(F)F)(O)CC(N4)=O -H94 InChI InChI 1.03 InChI=1S/C19H16F6N6O2/c20-18(21,22)11-5-12(27-8-10(11)7-26)31-3-1-9(2-4-31)15-14-16(30-29-15)28-13(32)6-17(14,33)19(23,24)25/h5,8-9,33H,1-4,6H2,(H2,28,29,30,32)/t17-/m1/s1 -H94 InChIKey InChI 1.03 VTEXGUOJJDWHCA-QGZVFWFLSA-N -H94 SMILES_CANONICAL CACTVS 3.385 O[C@@]1(CC(=O)Nc2n[nH]c(C3CCN(CC3)c4cc(c(cn4)C#N)C(F)(F)F)c12)C(F)(F)F -H94 SMILES CACTVS 3.385 O[C]1(CC(=O)Nc2n[nH]c(C3CCN(CC3)c4cc(c(cn4)C#N)C(F)(F)F)c12)C(F)(F)F -H94 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1c(c(cnc1N2CCC(CC2)c3c4c(n[nH]3)NC(=O)C[C@@]4(C(F)(F)F)O)C#N)C(F)(F)F -H94 SMILES "OpenEye OEToolkits" 2.0.6 c1c(c(cnc1N2CCC(CC2)c3c4c(n[nH]3)NC(=O)CC4(C(F)(F)F)O)C#N)C(F)(F)F +H94 SMILES ACDLabs 12.01 "c3(C1CCN(CC1)c2cc(C(F)(F)F)c(C#N)cn2)nnc4c3C(C(F)(F)F)(O)CC(N4)=O" +H94 InChI InChI 1.03 "InChI=1S/C19H16F6N6O2/c20-18(21,22)11-5-12(27-8-10(11)7-26)31-3-1-9(2-4-31)15-14-16(30-29-15)28-13(32)6-17(14,33)19(23,24)25/h5,8-9,33H,1-4,6H2,(H2,28,29,30,32)/t17-/m1/s1" +H94 InChIKey InChI 1.03 VTEXGUOJJDWHCA-QGZVFWFLSA-N +H94 SMILES_CANONICAL CACTVS 3.385 "O[C@@]1(CC(=O)Nc2n[nH]c(C3CCN(CC3)c4cc(c(cn4)C#N)C(F)(F)F)c12)C(F)(F)F" +H94 SMILES CACTVS 3.385 "O[C]1(CC(=O)Nc2n[nH]c(C3CCN(CC3)c4cc(c(cn4)C#N)C(F)(F)F)c12)C(F)(F)F" +H94 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(c(cnc1N2CCC(CC2)c3c4c(n[nH]3)NC(=O)C[C@@]4(C(F)(F)F)O)C#N)C(F)(F)F" +H94 SMILES "OpenEye OEToolkits" 2.0.6 "c1c(c(cnc1N2CCC(CC2)c3c4c(n[nH]3)NC(=O)CC4(C(F)(F)F)O)C#N)C(F)(F)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -H94 acedrg 243 "dictionary generator" -H94 acedrg_database 11 "data source" -H94 rdkit 2017.03.2 "Chemoinformatics tool" -H94 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H94 acedrg 326 "dictionary generator" +H94 acedrg_database 12 "data source" +H94 rdkit 2023.03.3 "Chemoinformatics tool" +H94 servalcat 0.4.120 'optimization tool' diff --git a/h/H9H.cif b/h/H9H.cif index 66011bd1a..139d4dd02 100644 --- a/h/H9H.cif +++ b/h/H9H.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,179 +7,259 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -H9H H9H 1-azanyl-~{N}-[(1~{R},2~{R})-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropyl]cyclohexane-1-carboxamide NON-POLYMER 73 37 . -# +H9H H9H "1-azanyl-~{N}-[(1~{R},2~{R})-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropyl]cyclohexane-1-carboxamide" NON-POLYMER 73 37 . + data_comp_H9H -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -H9H C1 C CT 0 16.141 -17.498 -21.020 -H9H C2 C CH1 0 16.255 -16.017 -21.432 -H9H C3 C CH2 0 16.755 -16.475 -20.100 -H9H N4 N NH1 0 14.839 -18.014 -20.711 -H9H C5 C C 0 13.978 -18.557 -21.602 -H9H C6 C CT 0 12.498 -18.766 -21.183 -H9H C10 C CR16 0 14.657 -14.244 -20.649 -H9H C11 C CR16 0 13.507 -13.487 -20.809 -H9H C12 C CR6 0 12.696 -13.642 -21.932 -H9H N37 N NSP 0 17.688 -19.276 -22.108 -H9H C36 C CSP 0 17.027 -18.464 -21.635 -H9H O7 O O 0 14.326 -18.881 -22.743 -H9H C35 C CH2 0 12.356 -19.653 -19.929 -H9H C34 C CH2 0 10.923 -19.730 -19.391 -H9H C33 C CH2 0 10.342 -18.356 -19.134 -H9H C32 C CH2 0 10.416 -17.488 -20.378 -H9H C31 C CH2 0 11.848 -17.394 -20.918 -H9H N8 N NT3 1 11.823 -19.432 -22.353 -H9H C9 C CR6 0 15.034 -15.184 -21.604 -H9H C14 C CR16 0 14.218 -15.352 -22.718 -H9H C13 C CR16 0 13.069 -14.594 -22.879 -H9H C15 C CR6 0 11.450 -12.851 -22.094 -H9H C20 C CR16 0 10.235 -13.492 -22.362 -H9H C19 C CR16 0 9.057 -12.778 -22.508 -H9H C18 C CR6 0 9.071 -11.396 -22.369 -H9H C17 C CR16 0 10.262 -10.732 -22.104 -H9H C16 C CR16 0 11.437 -11.458 -21.960 -H9H S21 S S3 0 7.570 -10.479 -22.566 -H9H O29 O O 0 6.472 -11.356 -22.308 -H9H O30 O O 0 7.686 -9.272 -21.809 -H9H N22 N NT 0 7.495 -10.061 -24.152 -H9H C27 C CH2 0 7.363 -11.177 -25.108 -H9H C26 C CH2 0 7.025 -10.647 -26.488 -H9H N25 N NT 0 8.006 -9.666 -26.959 -H9H C28 C CH3 0 9.297 -10.262 -27.334 -H9H C24 C CH2 0 8.126 -8.569 -25.996 -H9H C23 C CH2 0 8.481 -9.062 -24.606 -H9H H1 H H 0 16.982 -15.858 -22.072 -H9H H2 H H 0 16.242 -16.224 -19.305 -H9H H3 H H 0 17.723 -16.518 -19.964 -H9H H4 H H 0 14.578 -17.958 -19.883 -H9H H5 H H 0 15.201 -14.117 -19.877 -H9H H6 H H 0 13.271 -12.852 -20.153 -H9H H7 H H 0 12.675 -20.572 -20.152 -H9H H8 H H 0 12.948 -19.295 -19.214 -H9H H9 H H 0 10.919 -20.242 -18.556 -H9H H10 H H 0 10.359 -20.204 -20.036 -H9H H11 H H 0 10.837 -17.924 -18.406 -H9H H12 H H 0 9.406 -18.445 -18.855 -H9H H13 H H 0 10.092 -16.590 -20.165 -H9H H14 H H 0 9.833 -17.863 -21.069 -H9H H15 H H 0 11.842 -16.877 -21.769 -H9H H16 H H 0 12.412 -16.896 -20.263 -H9H H17 H H 0 12.405 -19.609 -23.027 -H9H H18 H H 0 11.166 -18.919 -22.709 -H9H H19 H H 0 11.445 -20.224 -22.127 -H9H H20 H H 0 14.457 -15.995 -23.379 -H9H H21 H H 0 12.528 -14.722 -23.641 -H9H H22 H H 0 10.218 -14.429 -22.451 -H9H H23 H H 0 8.257 -13.230 -22.693 -H9H H24 H H 0 10.276 -9.799 -22.016 -H9H H25 H H 0 12.239 -11.003 -21.775 -H9H H26 H H 0 8.194 -11.682 -25.141 -H9H H27 H H 0 6.658 -11.781 -24.817 -H9H H28 H H 0 6.142 -10.228 -26.462 -H9H H29 H H 0 6.982 -11.393 -27.119 -H9H H31 H H 0 10.021 -9.850 -26.827 -H9H H32 H H 0 9.452 -10.112 -28.285 -H9H H33 H H 0 9.292 -11.221 -27.161 -H9H H34 H H 0 7.276 -8.086 -25.955 -H9H H35 H H 0 8.811 -7.941 -26.301 -H9H H36 H H 0 9.370 -9.458 -24.612 -H9H H37 H H 0 8.495 -8.306 -23.995 +H9H C1 C1 C CT 0 16.167 -17.520 -21.026 +H9H C2 C2 C CH1 0 16.296 -16.005 -21.372 +H9H C3 C3 C CH2 0 16.840 -16.524 -20.091 +H9H N4 N1 N NH1 0 14.867 -18.033 -20.668 +H9H C5 C4 C C 0 13.959 -18.576 -21.519 +H9H C6 C5 C CT 0 12.485 -18.769 -21.068 +H9H C10 C6 C CR16 0 14.643 -14.231 -20.563 +H9H C11 C7 C CR16 0 13.486 -13.510 -20.752 +H9H C12 C8 C CR6 0 12.710 -13.640 -21.908 +H9H N37 N2 N NSP 0 17.803 -19.085 -22.283 +H9H C36 C9 C CSP 0 17.081 -18.395 -21.729 +H9H O7 O1 O O 0 14.254 -18.874 -22.681 +H9H C35 C10 C CH2 0 12.397 -19.768 -19.887 +H9H C34 C11 C CH2 0 11.018 -19.847 -19.225 +H9H C33 C12 C CH2 0 10.478 -18.476 -18.859 +H9H C32 C13 C CH2 0 10.472 -17.498 -20.039 +H9H C31 C14 C CH2 0 11.839 -17.405 -20.723 +H9H N8 N3 N NT3 1 11.800 -19.363 -22.275 +H9H C9 C15 C CR6 0 15.071 -15.166 -21.499 +H9H C14 C16 C CR16 0 14.294 -15.329 -22.635 +H9H C13 C17 C CR16 0 13.133 -14.615 -22.818 +H9H C15 C18 C CR6 0 11.424 -12.887 -22.085 +H9H C20 C19 C CR16 0 10.337 -13.445 -22.771 +H9H C19 C20 C CR16 0 9.150 -12.757 -22.942 +H9H C18 C21 C CR6 0 9.030 -11.464 -22.479 +H9H C17 C22 C CR16 0 10.092 -10.864 -21.829 +H9H C16 C23 C CR16 0 11.274 -11.563 -21.649 +H9H S21 S1 S S3 0 7.512 -10.589 -22.738 +H9H O29 O2 O O 0 6.441 -11.521 -22.563 +H9H O30 O3 O O 0 7.520 -9.413 -21.922 +H9H N22 N4 N N30 0 7.501 -10.091 -24.306 +H9H C27 C24 C CH2 0 7.182 -11.094 -25.348 +H9H C26 C25 C CH2 0 6.845 -10.413 -26.659 +H9H N25 N5 N N30 0 7.848 -9.413 -27.099 +H9H C28 C26 C CH3 0 9.015 -10.011 -27.813 +H9H C24 C27 C CH2 0 8.232 -8.479 -26.013 +H9H C23 C28 C CH2 0 8.582 -9.164 -24.707 +H9H H1 H1 H H 0 17.016 -15.817 -22.027 +H9H H2 H2 H H 0 16.365 -16.277 -19.265 +H9H H3 H3 H H 0 17.817 -16.594 -19.998 +H9H H4 H4 H H 0 14.653 -17.927 -19.829 +H9H H5 H5 H H 0 15.152 -14.089 -19.771 +H9H H6 H6 H H 0 13.234 -12.886 -20.091 +H9H H7 H7 H H 0 13.059 -19.512 -19.201 +H9H H8 H8 H H 0 12.648 -20.665 -20.214 +H9H H9 H9 H H 0 11.081 -20.394 -18.414 +H9H H10 H10 H H 0 10.391 -20.287 -19.836 +H9H H11 H11 H H 0 9.561 -18.574 -18.522 +H9H H12 H12 H H 0 11.022 -18.099 -18.133 +H9H H13 H13 H H 0 9.803 -17.789 -20.694 +H9H H14 H14 H H 0 10.211 -16.610 -19.718 +H9H H15 H15 H H 0 11.739 -16.897 -21.562 +H9H H16 H16 H H 0 12.450 -16.892 -20.143 +H9H H17 H17 H H 0 11.869 -18.818 -22.998 +H9H H18 H18 H H 0 10.914 -19.531 -22.168 +H9H H19 H19 H H 0 12.181 -20.151 -22.521 +H9H H20 H20 H H 0 14.557 -15.965 -23.294 +H9H H21 H21 H H 0 12.644 -14.756 -23.612 +H9H H22 H22 H H 0 10.388 -14.330 -23.080 +H9H H23 H23 H H 0 8.435 -13.165 -23.388 +H9H H24 H24 H H 0 10.019 -9.986 -21.513 +H9H H25 H25 H H 0 11.983 -11.141 -21.201 +H9H H26 H26 H H 0 7.940 -11.694 -25.473 +H9H H27 H27 H H 0 6.419 -11.631 -25.066 +H9H H28 H28 H H 0 6.741 -11.095 -27.349 +H9H H29 H29 H H 0 5.983 -9.967 -26.564 +H9H H31 H31 H H 0 9.517 -10.603 -27.210 +H9H H32 H32 H H 0 9.609 -9.298 -28.134 +H9H H33 H33 H H 0 8.699 -10.530 -28.584 +H9H H34 H34 H H 0 7.489 -7.868 -25.851 +H9H H35 H35 H H 0 8.992 -7.939 -26.298 +H9H H36 H36 H H 0 8.710 -8.488 -24.017 +H9H H37 H37 H H 0 9.420 -9.655 -24.805 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +H9H C1 C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(NCH)(CN){2|C<3>} +H9H C2 C[3](C[6a]C[6a]2)(C[3]C[3]CN)(C[3]C[3]HH)(H){2|C<3>,2|H<1>} +H9H C3 C[3](C[3]C[6a]C[3]H)(C[3]C[3]CN)(H)2{2|C<3>} +H9H N4 N(C[3]C[3]2C)(CC[6]O)(H) +H9H C5 C(C[6]C[6]2N)(NC[3]H)(O) +H9H C6 C[6](C[6]C[6]HH)2(NH3)(CNO){1|C<4>,4|H<1>} +H9H C10 C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){2|C<3>,2|C<4>,2|H<1>} +H9H C11 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +H9H C12 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +H9H N37 N(CC[3]) +H9H C36 C(C[3]C[3]2N)(N) +H9H O7 O(CC[6]N) +H9H C35 C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>} +H9H C34 C[6](C[6]C[6]HH)2(H)2{1|C<3>,1|C<4>,1|N<4>,2|H<1>} +H9H C33 C[6](C[6]C[6]HH)2(H)2{1|C<4>,4|H<1>} +H9H C32 C[6](C[6]C[6]HH)2(H)2{1|C<3>,1|C<4>,1|N<4>,2|H<1>} +H9H C31 C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>} +H9H N8 N(C[6]C[6]2C)(H)3 +H9H C9 C[6a](C[6a]C[6a]H)2(C[3]C[3]2H){1|C<2>,1|C<3>,1|N<3>,4|H<1>} +H9H C14 C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){2|C<3>,2|C<4>,2|H<1>} +H9H C13 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +H9H C15 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +H9H C20 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|S<4>,3|C<3>} +H9H C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +H9H C18 C[6a](C[6a]C[6a]H)2(SN[6]OO){1|C<3>,2|H<1>} +H9H C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +H9H C16 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|S<4>,3|C<3>} +H9H S21 S(C[6a]C[6a]2)(N[6]C[6]2)(O)2 +H9H O29 O(SC[6a]N[6]O) +H9H O30 O(SC[6a]N[6]O) +H9H N22 N[6](C[6]C[6]HH)2(SC[6a]OO){1|N<3>,4|H<1>} +H9H C27 C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2{2|C<4>,2|H<1>} +H9H C26 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|S<4>,2|H<1>} +H9H N25 N[6](C[6]C[6]HH)2(CH3){1|N<3>,4|H<1>} +H9H C28 C(N[6]C[6]2)(H)3 +H9H C24 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|S<4>,2|H<1>} +H9H C23 C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2{2|C<4>,2|H<1>} +H9H H1 H(C[3]C[6a]C[3]2) +H9H H2 H(C[3]C[3]2H) +H9H H3 H(C[3]C[3]2H) +H9H H4 H(NC[3]C) +H9H H5 H(C[6a]C[6a]2) +H9H H6 H(C[6a]C[6a]2) +H9H H7 H(C[6]C[6]2H) +H9H H8 H(C[6]C[6]2H) +H9H H9 H(C[6]C[6]2H) +H9H H10 H(C[6]C[6]2H) +H9H H11 H(C[6]C[6]2H) +H9H H12 H(C[6]C[6]2H) +H9H H13 H(C[6]C[6]2H) +H9H H14 H(C[6]C[6]2H) +H9H H15 H(C[6]C[6]2H) +H9H H16 H(C[6]C[6]2H) +H9H H17 H(NC[6]HH) +H9H H18 H(NC[6]HH) +H9H H19 H(NC[6]HH) +H9H H20 H(C[6a]C[6a]2) +H9H H21 H(C[6a]C[6a]2) +H9H H22 H(C[6a]C[6a]2) +H9H H23 H(C[6a]C[6a]2) +H9H H24 H(C[6a]C[6a]2) +H9H H25 H(C[6a]C[6a]2) +H9H H26 H(C[6]C[6]N[6]H) +H9H H27 H(C[6]C[6]N[6]H) +H9H H28 H(C[6]C[6]N[6]H) +H9H H29 H(C[6]C[6]N[6]H) +H9H H31 H(CN[6]HH) +H9H H32 H(CN[6]HH) +H9H H33 H(CN[6]HH) +H9H H34 H(C[6]C[6]N[6]H) +H9H H35 H(C[6]C[6]N[6]H) +H9H H36 H(C[6]C[6]N[6]H) +H9H H37 H(C[6]C[6]N[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -H9H C26 N25 SINGLE n 1.460 0.0100 1.460 0.0100 -H9H C27 C26 SINGLE n 1.512 0.0129 1.512 0.0129 -H9H N25 C28 SINGLE n 1.462 0.0100 1.462 0.0100 -H9H N25 C24 SINGLE n 1.460 0.0100 1.460 0.0100 -H9H N22 C27 SINGLE n 1.471 0.0100 1.471 0.0100 -H9H C24 C23 SINGLE n 1.512 0.0129 1.512 0.0129 -H9H N22 C23 SINGLE n 1.471 0.0100 1.471 0.0100 -H9H S21 N22 SINGLE n 1.638 0.0100 1.638 0.0100 -H9H S21 O29 DOUBLE n 1.429 0.0100 1.429 0.0100 -H9H C20 C19 DOUBLE y 1.384 0.0100 1.384 0.0100 -H9H C19 C18 SINGLE y 1.385 0.0100 1.385 0.0100 -H9H C15 C20 SINGLE y 1.396 0.0111 1.396 0.0111 -H9H C18 S21 SINGLE n 1.769 0.0100 1.769 0.0100 -H9H S21 O30 DOUBLE n 1.429 0.0100 1.429 0.0100 -H9H C14 C13 DOUBLE y 1.383 0.0100 1.383 0.0100 -H9H C12 C13 SINGLE y 1.391 0.0104 1.391 0.0104 -H9H C18 C17 DOUBLE y 1.385 0.0100 1.385 0.0100 -H9H C9 C14 SINGLE y 1.388 0.0104 1.388 0.0104 -H9H C12 C15 SINGLE n 1.486 0.0100 1.486 0.0100 -H9H C15 C16 DOUBLE y 1.396 0.0111 1.396 0.0111 -H9H C11 C12 DOUBLE y 1.391 0.0104 1.391 0.0104 -H9H C17 C16 SINGLE y 1.384 0.0100 1.384 0.0100 -H9H C2 C9 SINGLE n 1.488 0.0100 1.488 0.0100 -H9H C10 C9 DOUBLE y 1.388 0.0104 1.388 0.0104 -H9H C2 C3 SINGLE n 1.491 0.0126 1.491 0.0126 -H9H C1 C2 SINGLE n 1.542 0.0101 1.542 0.0101 -H9H N37 C36 TRIPLE n 1.149 0.0200 1.149 0.0200 -H9H C10 C11 SINGLE y 1.383 0.0100 1.383 0.0100 -H9H C1 C36 SINGLE n 1.445 0.0100 1.445 0.0100 -H9H C1 C3 SINGLE n 1.507 0.0168 1.507 0.0168 -H9H C5 O7 DOUBLE n 1.234 0.0100 1.234 0.0100 -H9H C1 N4 SINGLE n 1.427 0.0100 1.427 0.0100 -H9H N4 C5 SINGLE n 1.339 0.0114 1.339 0.0114 -H9H C5 C6 SINGLE n 1.543 0.0100 1.543 0.0100 -H9H C6 N8 SINGLE n 1.495 0.0111 1.495 0.0111 -H9H C6 C31 SINGLE n 1.537 0.0100 1.537 0.0100 -H9H C6 C35 SINGLE n 1.537 0.0100 1.537 0.0100 -H9H C32 C31 SINGLE n 1.530 0.0100 1.530 0.0100 -H9H C35 C34 SINGLE n 1.530 0.0100 1.530 0.0100 -H9H C33 C32 SINGLE n 1.516 0.0136 1.516 0.0136 -H9H C34 C33 SINGLE n 1.512 0.0100 1.512 0.0100 -H9H C2 H1 SINGLE n 1.089 0.0100 0.981 0.0200 -H9H C3 H2 SINGLE n 1.089 0.0100 0.979 0.0179 -H9H C3 H3 SINGLE n 1.089 0.0100 0.979 0.0179 -H9H N4 H4 SINGLE n 1.016 0.0100 0.872 0.0200 -H9H C10 H5 SINGLE n 1.082 0.0130 0.953 0.0200 -H9H C11 H6 SINGLE n 1.082 0.0130 0.943 0.0170 -H9H C35 H7 SINGLE n 1.089 0.0100 0.998 0.0200 -H9H C35 H8 SINGLE n 1.089 0.0100 0.998 0.0200 -H9H C34 H9 SINGLE n 1.089 0.0100 0.979 0.0128 -H9H C34 H10 SINGLE n 1.089 0.0100 0.979 0.0128 -H9H C33 H11 SINGLE n 1.089 0.0100 0.981 0.0138 -H9H C33 H12 SINGLE n 1.089 0.0100 0.981 0.0138 -H9H C32 H13 SINGLE n 1.089 0.0100 0.979 0.0128 -H9H C32 H14 SINGLE n 1.089 0.0100 0.979 0.0128 -H9H C31 H15 SINGLE n 1.089 0.0100 0.998 0.0200 -H9H C31 H16 SINGLE n 1.089 0.0100 0.998 0.0200 -H9H N8 H17 SINGLE n 1.036 0.0160 0.907 0.0200 -H9H N8 H18 SINGLE n 1.036 0.0160 0.907 0.0200 -H9H N8 H19 SINGLE n 1.036 0.0160 0.907 0.0200 -H9H C14 H20 SINGLE n 1.082 0.0130 0.953 0.0200 -H9H C13 H21 SINGLE n 1.082 0.0130 0.943 0.0170 -H9H C20 H22 SINGLE n 1.082 0.0130 0.941 0.0100 -H9H C19 H23 SINGLE n 1.082 0.0130 0.937 0.0111 -H9H C17 H24 SINGLE n 1.082 0.0130 0.937 0.0111 -H9H C16 H25 SINGLE n 1.082 0.0130 0.941 0.0100 -H9H C27 H26 SINGLE n 1.089 0.0100 0.973 0.0100 -H9H C27 H27 SINGLE n 1.089 0.0100 0.973 0.0100 -H9H C26 H28 SINGLE n 1.089 0.0100 0.978 0.0109 -H9H C26 H29 SINGLE n 1.089 0.0100 0.978 0.0109 -H9H C28 H31 SINGLE n 1.089 0.0100 0.975 0.0100 -H9H C28 H32 SINGLE n 1.089 0.0100 0.975 0.0100 -H9H C28 H33 SINGLE n 1.089 0.0100 0.975 0.0100 -H9H C24 H34 SINGLE n 1.089 0.0100 0.978 0.0109 -H9H C24 H35 SINGLE n 1.089 0.0100 0.978 0.0109 -H9H C23 H36 SINGLE n 1.089 0.0100 0.973 0.0100 -H9H C23 H37 SINGLE n 1.089 0.0100 0.973 0.0100 +H9H C26 N25 SINGLE n 1.465 0.0100 1.465 0.0100 +H9H C27 C26 SINGLE n 1.509 0.0100 1.509 0.0100 +H9H N25 C28 SINGLE n 1.465 0.0124 1.465 0.0124 +H9H N25 C24 SINGLE n 1.465 0.0100 1.465 0.0100 +H9H N22 C27 SINGLE n 1.470 0.0100 1.470 0.0100 +H9H C24 C23 SINGLE n 1.509 0.0100 1.509 0.0100 +H9H N22 C23 SINGLE n 1.470 0.0100 1.470 0.0100 +H9H S21 N22 SINGLE n 1.635 0.0100 1.635 0.0100 +H9H S21 O29 DOUBLE n 1.429 0.0100 1.429 0.0100 +H9H C20 C19 DOUBLE y 1.384 0.0100 1.384 0.0100 +H9H C19 C18 SINGLE y 1.380 0.0120 1.380 0.0120 +H9H C15 C20 SINGLE y 1.394 0.0132 1.394 0.0132 +H9H C18 S21 SINGLE n 1.760 0.0145 1.760 0.0145 +H9H S21 O30 DOUBLE n 1.429 0.0100 1.429 0.0100 +H9H C14 C13 DOUBLE y 1.376 0.0100 1.376 0.0100 +H9H C12 C13 SINGLE y 1.393 0.0121 1.393 0.0121 +H9H C18 C17 DOUBLE y 1.380 0.0120 1.380 0.0120 +H9H C9 C14 SINGLE y 1.387 0.0111 1.387 0.0111 +H9H C12 C15 SINGLE n 1.486 0.0108 1.486 0.0108 +H9H C15 C16 DOUBLE y 1.394 0.0132 1.394 0.0132 +H9H C11 C12 DOUBLE y 1.393 0.0121 1.393 0.0121 +H9H C17 C16 SINGLE y 1.384 0.0100 1.384 0.0100 +H9H C2 C9 SINGLE n 1.486 0.0100 1.486 0.0100 +H9H C10 C9 DOUBLE y 1.387 0.0111 1.387 0.0111 +H9H C2 C3 SINGLE n 1.485 0.0139 1.485 0.0139 +H9H C1 C2 SINGLE n 1.554 0.0118 1.554 0.0118 +H9H N37 C36 TRIPLE n 1.142 0.0100 1.142 0.0100 +H9H C10 C11 SINGLE y 1.376 0.0100 1.376 0.0100 +H9H C1 C36 SINGLE n 1.447 0.0100 1.447 0.0100 +H9H C1 C3 SINGLE n 1.520 0.0145 1.520 0.0145 +H9H C5 O7 DOUBLE n 1.229 0.0152 1.229 0.0152 +H9H C1 N4 SINGLE n 1.435 0.0100 1.435 0.0100 +H9H N4 C5 SINGLE n 1.336 0.0134 1.336 0.0134 +H9H C5 C6 SINGLE n 1.541 0.0100 1.541 0.0100 +H9H C6 N8 SINGLE n 1.501 0.0100 1.501 0.0100 +H9H C6 C31 SINGLE n 1.538 0.0100 1.538 0.0100 +H9H C6 C35 SINGLE n 1.538 0.0100 1.538 0.0100 +H9H C32 C31 SINGLE n 1.525 0.0100 1.525 0.0100 +H9H C35 C34 SINGLE n 1.525 0.0100 1.525 0.0100 +H9H C33 C32 SINGLE n 1.515 0.0198 1.515 0.0198 +H9H C34 C33 SINGLE n 1.513 0.0100 1.513 0.0100 +H9H C2 H1 SINGLE n 1.092 0.0100 0.991 0.0140 +H9H C3 H2 SINGLE n 1.092 0.0100 0.984 0.0200 +H9H C3 H3 SINGLE n 1.092 0.0100 0.984 0.0200 +H9H N4 H4 SINGLE n 1.013 0.0120 0.871 0.0200 +H9H C10 H5 SINGLE n 1.085 0.0150 0.953 0.0200 +H9H C11 H6 SINGLE n 1.085 0.0150 0.944 0.0150 +H9H C35 H7 SINGLE n 1.092 0.0100 0.987 0.0100 +H9H C35 H8 SINGLE n 1.092 0.0100 0.987 0.0100 +H9H C34 H9 SINGLE n 1.092 0.0100 0.980 0.0200 +H9H C34 H10 SINGLE n 1.092 0.0100 0.980 0.0200 +H9H C33 H11 SINGLE n 1.092 0.0100 0.982 0.0143 +H9H C33 H12 SINGLE n 1.092 0.0100 0.982 0.0143 +H9H C32 H13 SINGLE n 1.092 0.0100 0.980 0.0200 +H9H C32 H14 SINGLE n 1.092 0.0100 0.980 0.0200 +H9H C31 H15 SINGLE n 1.092 0.0100 0.987 0.0100 +H9H C31 H16 SINGLE n 1.092 0.0100 0.987 0.0100 +H9H N8 H17 SINGLE n 1.018 0.0520 0.906 0.0200 +H9H N8 H18 SINGLE n 1.018 0.0520 0.906 0.0200 +H9H N8 H19 SINGLE n 1.018 0.0520 0.906 0.0200 +H9H C14 H20 SINGLE n 1.085 0.0150 0.953 0.0200 +H9H C13 H21 SINGLE n 1.085 0.0150 0.944 0.0150 +H9H C20 H22 SINGLE n 1.085 0.0150 0.940 0.0130 +H9H C19 H23 SINGLE n 1.085 0.0150 0.937 0.0168 +H9H C17 H24 SINGLE n 1.085 0.0150 0.937 0.0168 +H9H C16 H25 SINGLE n 1.085 0.0150 0.940 0.0130 +H9H C27 H26 SINGLE n 1.092 0.0100 0.975 0.0100 +H9H C27 H27 SINGLE n 1.092 0.0100 0.975 0.0100 +H9H C26 H28 SINGLE n 1.092 0.0100 0.975 0.0100 +H9H C26 H29 SINGLE n 1.092 0.0100 0.975 0.0100 +H9H C28 H31 SINGLE n 1.092 0.0100 0.980 0.0200 +H9H C28 H32 SINGLE n 1.092 0.0100 0.980 0.0200 +H9H C28 H33 SINGLE n 1.092 0.0100 0.980 0.0200 +H9H C24 H34 SINGLE n 1.092 0.0100 0.975 0.0100 +H9H C24 H35 SINGLE n 1.092 0.0100 0.975 0.0100 +H9H C23 H36 SINGLE n 1.092 0.0100 0.975 0.0100 +H9H C23 H37 SINGLE n 1.092 0.0100 0.975 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -188,151 +267,152 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -H9H C2 C1 C36 118.441 1.96 -H9H C2 C1 C3 60.077 2.22 -H9H C2 C1 N4 118.171 2.10 -H9H C36 C1 C3 118.441 1.96 -H9H C36 C1 N4 109.471 3.00 -H9H C3 C1 N4 118.171 2.10 -H9H C9 C2 C3 123.513 1.50 -H9H C9 C2 C1 121.473 2.17 -H9H C9 C2 H1 115.808 3.00 -H9H C3 C2 C1 60.077 2.22 -H9H C3 C2 H1 112.339 2.51 -H9H C1 C2 H1 112.477 2.15 -H9H C2 C3 C1 60.077 2.22 -H9H C2 C3 H2 117.909 1.50 -H9H C2 C3 H3 117.909 1.50 -H9H C1 C3 H2 117.226 2.04 -H9H C1 C3 H3 117.226 2.04 -H9H H2 C3 H3 114.629 1.50 -H9H C1 N4 C5 121.815 2.85 -H9H C1 N4 H4 119.228 1.50 -H9H C5 N4 H4 118.958 2.01 -H9H O7 C5 N4 122.797 1.50 -H9H O7 C5 C6 120.677 1.50 -H9H N4 C5 C6 116.526 2.43 -H9H C5 C6 N8 105.294 1.50 -H9H C5 C6 C31 109.053 2.87 -H9H C5 C6 C35 109.053 2.87 -H9H N8 C6 C31 109.381 1.50 -H9H N8 C6 C35 109.381 1.50 -H9H C31 C6 C35 109.577 1.50 -H9H C9 C10 C11 120.998 1.50 -H9H C9 C10 H5 119.279 1.50 -H9H C11 C10 H5 119.724 1.50 -H9H C12 C11 C10 121.075 1.50 -H9H C12 C11 H6 119.243 1.50 -H9H C10 C11 H6 119.682 1.50 -H9H C13 C12 C15 121.107 1.50 -H9H C13 C12 C11 117.785 1.50 -H9H C15 C12 C11 121.107 1.50 -H9H N37 C36 C1 176.886 1.93 -H9H C6 C35 C34 113.083 1.50 -H9H C6 C35 H7 108.766 1.50 -H9H C6 C35 H8 108.766 1.50 -H9H C34 C35 H7 109.524 1.50 -H9H C34 C35 H8 109.524 1.50 -H9H H7 C35 H8 108.446 2.32 -H9H C35 C34 C33 111.402 1.50 -H9H C35 C34 H9 109.374 1.50 -H9H C35 C34 H10 109.374 1.50 -H9H C33 C34 H9 109.386 1.50 -H9H C33 C34 H10 109.386 1.50 -H9H H9 C34 H10 108.036 1.50 -H9H C32 C33 C34 111.038 1.50 -H9H C32 C33 H11 109.386 1.50 -H9H C32 C33 H12 109.386 1.50 -H9H C34 C33 H11 109.386 1.50 -H9H C34 C33 H12 109.386 1.50 -H9H H11 C33 H12 108.036 1.50 -H9H C31 C32 C33 111.402 1.50 -H9H C31 C32 H13 109.374 1.50 -H9H C31 C32 H14 109.374 1.50 -H9H C33 C32 H13 109.386 1.50 -H9H C33 C32 H14 109.386 1.50 -H9H H13 C32 H14 108.036 1.50 -H9H C6 C31 C32 113.083 1.50 -H9H C6 C31 H15 108.766 1.50 -H9H C6 C31 H16 108.766 1.50 -H9H C32 C31 H15 109.524 1.50 -H9H C32 C31 H16 109.524 1.50 -H9H H15 C31 H16 108.446 2.32 -H9H C6 N8 H17 111.352 2.46 -H9H C6 N8 H18 111.352 2.46 -H9H C6 N8 H19 111.352 2.46 -H9H H17 N8 H18 108.195 2.48 -H9H H17 N8 H19 108.195 2.48 -H9H H18 N8 H19 108.195 2.48 -H9H C14 C9 C2 120.965 2.50 -H9H C14 C9 C10 118.070 1.50 -H9H C2 C9 C10 120.965 2.50 -H9H C13 C14 C9 120.998 1.50 -H9H C13 C14 H20 119.724 1.50 -H9H C9 C14 H20 119.279 1.50 -H9H C14 C13 C12 121.075 1.50 -H9H C14 C13 H21 119.682 1.50 -H9H C12 C13 H21 119.243 1.50 -H9H C20 C15 C12 121.117 1.50 -H9H C20 C15 C16 117.766 1.50 -H9H C12 C15 C16 121.117 1.50 -H9H C19 C20 C15 121.364 1.50 -H9H C19 C20 H22 119.264 1.50 -H9H C15 C20 H22 119.372 1.50 -H9H C20 C19 C18 119.571 1.50 -H9H C20 C19 H23 120.055 1.50 -H9H C18 C19 H23 120.374 1.50 -H9H C19 C18 S21 119.817 1.50 -H9H C19 C18 C17 120.365 1.50 -H9H S21 C18 C17 119.817 1.50 -H9H C18 C17 C16 119.571 1.50 -H9H C18 C17 H24 120.374 1.50 -H9H C16 C17 H24 120.055 1.50 -H9H C15 C16 C17 121.364 1.50 -H9H C15 C16 H25 119.372 1.50 -H9H C17 C16 H25 119.264 1.50 -H9H N22 S21 O29 106.552 1.50 -H9H N22 S21 C18 107.477 1.50 -H9H N22 S21 O30 106.552 1.50 -H9H O29 S21 C18 107.836 1.50 -H9H O29 S21 O30 119.764 1.50 -H9H C18 S21 O30 107.836 1.50 -H9H C27 N22 C23 111.689 1.50 -H9H C27 N22 S21 116.783 1.50 -H9H C23 N22 S21 116.783 1.50 -H9H C26 C27 N22 109.008 1.50 -H9H C26 C27 H26 109.820 1.50 -H9H C26 C27 H27 109.820 1.50 -H9H N22 C27 H26 109.891 1.50 -H9H N22 C27 H27 109.891 1.50 -H9H H26 C27 H27 108.243 1.50 -H9H N25 C26 C27 110.745 1.50 -H9H N25 C26 H28 109.480 1.50 -H9H N25 C26 H29 109.480 1.50 -H9H C27 C26 H28 109.523 1.50 -H9H C27 C26 H29 109.523 1.50 -H9H H28 C26 H29 108.187 1.50 -H9H C26 N25 C28 110.746 1.50 -H9H C26 N25 C24 109.130 1.50 -H9H C28 N25 C24 110.746 1.50 -H9H N25 C28 H31 109.526 1.50 -H9H N25 C28 H32 109.526 1.50 -H9H N25 C28 H33 109.526 1.50 -H9H H31 C28 H32 109.428 1.50 -H9H H31 C28 H33 109.428 1.50 -H9H H32 C28 H33 109.428 1.50 -H9H N25 C24 C23 110.745 1.50 -H9H N25 C24 H34 109.480 1.50 -H9H N25 C24 H35 109.480 1.50 -H9H C23 C24 H34 109.523 1.50 -H9H C23 C24 H35 109.523 1.50 -H9H H34 C24 H35 108.187 1.50 -H9H C24 C23 N22 109.008 1.50 -H9H C24 C23 H36 109.820 1.50 -H9H C24 C23 H37 109.820 1.50 -H9H N22 C23 H36 109.891 1.50 -H9H N22 C23 H37 109.891 1.50 -H9H H36 C23 H37 108.243 1.50 +H9H C2 C1 C36 117.308 2.73 +H9H C2 C1 C3 57.196 1.50 +H9H C2 C1 N4 117.852 3.00 +H9H C36 C1 C3 116.686 2.77 +H9H C36 C1 N4 117.419 3.00 +H9H C3 C1 N4 117.852 3.00 +H9H C9 C2 C3 123.404 1.50 +H9H C9 C2 C1 121.240 3.00 +H9H C9 C2 H1 116.184 3.00 +H9H C3 C2 C1 60.233 1.50 +H9H C3 C2 H1 112.025 3.00 +H9H C1 C2 H1 113.179 3.00 +H9H C2 C3 C1 62.571 1.50 +H9H C2 C3 H2 117.969 1.50 +H9H C2 C3 H3 117.969 1.50 +H9H C1 C3 H2 116.535 3.00 +H9H C1 C3 H3 116.535 3.00 +H9H H2 C3 H3 114.632 1.50 +H9H C1 N4 C5 122.394 3.00 +H9H C1 N4 H4 118.383 3.00 +H9H C5 N4 H4 119.223 3.00 +H9H O7 C5 N4 122.886 1.73 +H9H O7 C5 C6 119.108 1.50 +H9H N4 C5 C6 118.006 1.50 +H9H C5 C6 N8 104.516 1.50 +H9H C5 C6 C31 110.645 1.50 +H9H C5 C6 C35 110.645 1.50 +H9H N8 C6 C31 109.211 1.50 +H9H N8 C6 C35 109.211 1.50 +H9H C31 C6 C35 111.080 1.50 +H9H C9 C10 C11 120.859 1.50 +H9H C9 C10 H5 119.660 1.50 +H9H C11 C10 H5 119.482 1.50 +H9H C12 C11 C10 121.636 1.50 +H9H C12 C11 H6 119.409 1.50 +H9H C10 C11 H6 118.955 1.50 +H9H C13 C12 C15 121.296 1.50 +H9H C13 C12 C11 117.409 1.50 +H9H C15 C12 C11 121.296 1.50 +H9H N37 C36 C1 180.000 3.00 +H9H C6 C35 C34 112.630 1.50 +H9H C6 C35 H7 109.610 3.00 +H9H C6 C35 H8 109.610 3.00 +H9H C34 C35 H7 109.229 1.50 +H9H C34 C35 H8 109.229 1.50 +H9H H7 C35 H8 108.153 3.00 +H9H C35 C34 C33 111.390 1.50 +H9H C35 C34 H9 109.441 1.57 +H9H C35 C34 H10 109.441 1.57 +H9H C33 C34 H9 109.360 1.50 +H9H C33 C34 H10 109.360 1.50 +H9H H9 C34 H10 108.037 1.50 +H9H C32 C33 C34 111.147 2.99 +H9H C32 C33 H11 109.360 1.50 +H9H C32 C33 H12 109.360 1.50 +H9H C34 C33 H11 109.360 1.50 +H9H C34 C33 H12 109.360 1.50 +H9H H11 C33 H12 108.037 1.50 +H9H C31 C32 C33 111.390 1.50 +H9H C31 C32 H13 109.441 1.57 +H9H C31 C32 H14 109.441 1.57 +H9H C33 C32 H13 109.360 1.50 +H9H C33 C32 H14 109.360 1.50 +H9H H13 C32 H14 108.037 1.50 +H9H C6 C31 C32 112.630 1.50 +H9H C6 C31 H15 109.610 3.00 +H9H C6 C31 H16 109.610 3.00 +H9H C32 C31 H15 109.229 1.50 +H9H C32 C31 H16 109.229 1.50 +H9H H15 C31 H16 108.153 3.00 +H9H C6 N8 H17 111.430 3.00 +H9H C6 N8 H18 111.430 3.00 +H9H C6 N8 H19 111.430 3.00 +H9H H17 N8 H18 108.334 3.00 +H9H H17 N8 H19 108.334 3.00 +H9H H18 N8 H19 108.334 3.00 +H9H C14 C9 C2 121.199 3.00 +H9H C14 C9 C10 117.602 1.50 +H9H C2 C9 C10 121.199 3.00 +H9H C13 C14 C9 120.859 1.50 +H9H C13 C14 H20 119.482 1.50 +H9H C9 C14 H20 119.660 1.50 +H9H C14 C13 C12 121.636 1.50 +H9H C14 C13 H21 118.955 1.50 +H9H C12 C13 H21 119.409 1.50 +H9H C20 C15 C12 121.098 1.50 +H9H C20 C15 C16 117.804 1.50 +H9H C12 C15 C16 121.098 1.50 +H9H C19 C20 C15 121.358 1.50 +H9H C19 C20 H22 119.243 1.50 +H9H C15 C20 H22 119.399 1.50 +H9H C20 C19 C18 119.536 1.50 +H9H C20 C19 H23 120.110 1.50 +H9H C18 C19 H23 120.354 1.50 +H9H C19 C18 S21 119.796 1.50 +H9H C19 C18 C17 120.409 1.50 +H9H S21 C18 C17 119.796 1.50 +H9H C18 C17 C16 119.536 1.50 +H9H C18 C17 H24 120.354 1.50 +H9H C16 C17 H24 120.110 1.50 +H9H C15 C16 C17 121.358 1.50 +H9H C15 C16 H25 119.399 1.50 +H9H C17 C16 H25 119.243 1.50 +H9H N22 S21 O29 106.573 1.50 +H9H N22 S21 C18 107.279 1.50 +H9H N22 S21 O30 106.573 1.50 +H9H O29 S21 C18 108.001 1.50 +H9H O29 S21 O30 119.769 1.50 +H9H C18 S21 O30 108.001 1.50 +H9H C27 N22 C23 111.695 1.50 +H9H C27 N22 S21 117.112 1.91 +H9H C23 N22 S21 117.112 1.91 +H9H C26 C27 N22 108.749 1.50 +H9H C26 C27 H26 109.861 1.50 +H9H C26 C27 H27 109.861 1.50 +H9H N22 C27 H26 109.875 1.50 +H9H N22 C27 H27 109.875 1.50 +H9H H26 C27 H27 108.425 1.50 +H9H N25 C26 C27 111.261 1.50 +H9H N25 C26 H28 109.438 1.50 +H9H N25 C26 H29 109.438 1.50 +H9H C27 C26 H28 109.491 1.50 +H9H C27 C26 H29 109.491 1.50 +H9H H28 C26 H29 108.210 1.50 +H9H C26 N25 C28 110.681 1.50 +H9H C26 N25 C24 109.327 1.83 +H9H C28 N25 C24 110.681 1.50 +H9H N25 C28 H31 109.514 1.50 +H9H N25 C28 H32 109.514 1.50 +H9H N25 C28 H33 109.514 1.50 +H9H H31 C28 H32 109.444 1.72 +H9H H31 C28 H33 109.444 1.72 +H9H H32 C28 H33 109.444 1.72 +H9H N25 C24 C23 111.261 1.50 +H9H N25 C24 H34 109.438 1.50 +H9H N25 C24 H35 109.438 1.50 +H9H C23 C24 H34 109.491 1.50 +H9H C23 C24 H35 109.491 1.50 +H9H H34 C24 H35 108.210 1.50 +H9H C24 C23 N22 108.749 1.50 +H9H C24 C23 H36 109.861 1.50 +H9H C24 C23 H37 109.861 1.50 +H9H N22 C23 H36 109.875 1.50 +H9H N22 C23 H37 109.875 1.50 +H9H H36 C23 H37 108.425 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -343,42 +423,43 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -H9H sp3_sp3_1 C36 C1 C2 C9 60.000 10.0 3 -H9H sp3_sp3_124 N4 C1 C3 C2 -60.000 10.0 3 -H9H sp2_sp3_17 H4 N4 C1 C36 -60.000 10.0 6 -H9H sp3_sp3_93 C33 C34 C35 H8 -60.000 10.0 3 -H9H sp3_sp3_84 C32 C33 C34 H10 180.000 10.0 3 -H9H sp3_sp3_75 C31 C32 C33 H12 -60.000 10.0 3 -H9H sp3_sp3_66 C6 C31 C32 H14 180.000 10.0 3 -H9H const_sp2_sp2_6 C13 C14 C9 C2 180.000 5.0 2 -H9H const_sp2_sp2_9 C12 C13 C14 C9 0.000 5.0 2 -H9H sp2_sp3_9 C14 C9 C2 H1 30.000 10.0 6 -H9H sp3_sp3_11 C9 C2 C3 H2 60.000 10.0 3 -H9H const_23 C12 C15 C20 C19 180.000 10.0 2 -H9H const_43 C12 C15 C16 C17 180.000 10.0 2 -H9H const_25 C18 C19 C20 C15 0.000 10.0 2 -H9H const_31 S21 C18 C19 C20 180.000 10.0 2 -H9H const_34 C16 C17 C18 S21 180.000 10.0 2 -H9H sp2_sp3_3 C19 C18 S21 N22 30.000 10.0 6 -H9H const_37 C15 C16 C17 C18 0.000 10.0 2 -H9H sp2_sp3_1 C19 C18 S21 O29 150.000 10.0 6 -H9H sp3_sp3_22 H26 C27 N22 S21 60.000 10.0 3 -H9H sp3_sp3_109 H36 C23 N22 S21 180.000 10.0 3 -H9H sp3_sp3_27 N25 C26 C27 H27 180.000 10.0 3 -H9H sp3_sp3_37 H28 C26 N25 C28 60.000 10.0 3 -H9H sp3_sp3_103 H32 C28 N25 C26 180.000 10.0 3 -H9H sp3_sp3_43 H34 C24 N25 C28 -60.000 10.0 3 -H9H sp3_sp3_48 N22 C23 C24 H35 -60.000 10.0 3 -H9H sp2_sp3_20 O7 C5 C6 C31 120.000 10.0 6 -H9H sp2_sp3_22 N4 C5 C6 N8 180.000 10.0 6 -H9H sp3_sp3_141 H7 C35 C6 C5 -60.000 10.0 3 -H9H sp3_sp3_58 H15 C31 C6 C35 -60.000 10.0 3 -H9H sp3_sp3_133 C35 C6 N8 H17 -60.000 10.0 3 -H9H const_sp2_sp2_1 C11 C10 C9 C14 0.000 5.0 2 -H9H const_47 H5 C10 C11 C12 180.000 10.0 2 -H9H const_17 C10 C11 C12 C13 0.000 10.0 2 -H9H const_15 C15 C12 C13 C14 180.000 10.0 2 -H9H sp2_sp2_3 C11 C12 C15 C20 0.000 5.0 2 +H9H sp3_sp3_1 C36 C1 C2 C9 60.000 10.0 3 +H9H sp3_sp3_2 C36 C1 C3 H2 180.000 10.0 3 +H9H sp2_sp3_1 C5 N4 C1 C36 120.000 20.0 6 +H9H sp3_sp3_3 C33 C34 C35 C6 60.000 10.0 3 +H9H sp3_sp3_4 C32 C33 C34 C35 -60.000 10.0 3 +H9H sp3_sp3_5 C31 C32 C33 C34 60.000 10.0 3 +H9H sp3_sp3_6 C6 C31 C32 C33 -60.000 10.0 3 +H9H const_0 C13 C14 C9 C2 180.000 0.0 1 +H9H const_1 C12 C13 C14 C9 0.000 0.0 1 +H9H sp2_sp3_2 C14 C9 C2 C3 150.000 20.0 6 +H9H sp3_sp3_7 C9 C2 C3 C1 -60.000 10.0 3 +H9H const_2 C12 C15 C20 C19 180.000 0.0 1 +H9H const_3 C20 C15 C16 C17 0.000 0.0 1 +H9H const_4 C18 C19 C20 C15 0.000 0.0 1 +H9H const_5 S21 C18 C19 C20 180.000 0.0 1 +H9H const_6 C16 C17 C18 S21 180.000 0.0 1 +H9H sp2_sp3_3 C19 C18 S21 O29 150.000 20.0 6 +H9H const_7 C15 C16 C17 C18 0.000 0.0 1 +H9H sp3_sp3_8 C27 N22 S21 O29 180.000 10.0 3 +H9H sp3_sp3_9 C26 C27 N22 S21 180.000 10.0 3 +H9H sp3_sp3_10 C24 C23 N22 S21 -60.000 10.0 3 +H9H sp3_sp3_11 N25 C26 C27 N22 -60.000 10.0 3 +H9H sp3_sp3_12 C27 C26 N25 C28 180.000 10.0 3 +H9H sp3_sp3_13 H31 C28 N25 C26 -60.000 10.0 3 +H9H sp3_sp3_14 C23 C24 N25 C28 60.000 10.0 3 +H9H sp3_sp3_15 N22 C23 C24 N25 60.000 10.0 3 +H9H sp2_sp2_1 O7 C5 N4 H4 180.000 5.0 2 +H9H sp2_sp3_4 O7 C5 C6 N8 0.000 20.0 6 +H9H sp3_sp3_16 H7 C35 C6 C31 60.000 10.0 3 +H9H sp3_sp3_17 C32 C31 C6 C5 180.000 10.0 3 +H9H sp3_sp3_18 C5 C6 N8 H18 180.000 10.0 3 +H9H const_8 C11 C10 C9 C14 0.000 0.0 1 +H9H const_9 C9 C10 C11 C12 0.000 0.0 1 +H9H const_10 C10 C11 C12 C13 0.000 0.0 1 +H9H const_11 C15 C12 C13 C14 180.000 0.0 1 +H9H sp2_sp2_2 C13 C12 C15 C20 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -387,67 +468,103 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -H9H chir_1 C1 N4 C36 C2 negative -H9H chir_2 C2 C1 C9 C3 negative -H9H chir_3 C6 N8 C5 C31 both -H9H chir_4 S21 O29 O30 N22 both -H9H chir_5 N22 S21 C27 C23 both -H9H chir_6 N25 C26 C24 C28 both +H9H chir_1 C1 N4 C36 C2 negative +H9H chir_2 C2 C1 C9 C3 negative +H9H chir_3 C6 N8 C5 C31 both +H9H chir_4 S21 O29 O30 N22 both +H9H chir_5 N22 S21 C27 C23 both +H9H chir_6 N25 C26 C24 C28 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -H9H plan-1 C10 0.020 -H9H plan-1 C11 0.020 -H9H plan-1 C12 0.020 -H9H plan-1 C13 0.020 -H9H plan-1 C14 0.020 -H9H plan-1 C15 0.020 -H9H plan-1 C2 0.020 -H9H plan-1 C9 0.020 -H9H plan-1 H20 0.020 -H9H plan-1 H21 0.020 -H9H plan-1 H5 0.020 -H9H plan-1 H6 0.020 -H9H plan-2 C12 0.020 -H9H plan-2 C15 0.020 -H9H plan-2 C16 0.020 -H9H plan-2 C17 0.020 -H9H plan-2 C18 0.020 -H9H plan-2 C19 0.020 -H9H plan-2 C20 0.020 -H9H plan-2 H22 0.020 -H9H plan-2 H23 0.020 -H9H plan-2 H24 0.020 -H9H plan-2 H25 0.020 -H9H plan-2 S21 0.020 -H9H plan-3 C1 0.020 -H9H plan-3 C5 0.020 -H9H plan-3 H4 0.020 -H9H plan-3 N4 0.020 -H9H plan-4 C5 0.020 -H9H plan-4 C6 0.020 -H9H plan-4 N4 0.020 -H9H plan-4 O7 0.020 +H9H plan-1 C10 0.020 +H9H plan-1 C11 0.020 +H9H plan-1 C12 0.020 +H9H plan-1 C13 0.020 +H9H plan-1 C14 0.020 +H9H plan-1 C15 0.020 +H9H plan-1 C2 0.020 +H9H plan-1 C9 0.020 +H9H plan-1 H20 0.020 +H9H plan-1 H21 0.020 +H9H plan-1 H5 0.020 +H9H plan-1 H6 0.020 +H9H plan-2 C12 0.020 +H9H plan-2 C15 0.020 +H9H plan-2 C16 0.020 +H9H plan-2 C17 0.020 +H9H plan-2 C18 0.020 +H9H plan-2 C19 0.020 +H9H plan-2 C20 0.020 +H9H plan-2 H22 0.020 +H9H plan-2 H23 0.020 +H9H plan-2 H24 0.020 +H9H plan-2 H25 0.020 +H9H plan-2 S21 0.020 +H9H plan-3 C1 0.020 +H9H plan-3 C5 0.020 +H9H plan-3 H4 0.020 +H9H plan-3 N4 0.020 +H9H plan-4 C5 0.020 +H9H plan-4 C6 0.020 +H9H plan-4 N4 0.020 +H9H plan-4 O7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +H9H ring-1 C1 NO +H9H ring-1 C2 NO +H9H ring-1 C3 NO +H9H ring-2 C6 NO +H9H ring-2 C35 NO +H9H ring-2 C34 NO +H9H ring-2 C33 NO +H9H ring-2 C32 NO +H9H ring-2 C31 NO +H9H ring-3 C10 YES +H9H ring-3 C11 YES +H9H ring-3 C12 YES +H9H ring-3 C9 YES +H9H ring-3 C14 YES +H9H ring-3 C13 YES +H9H ring-4 C15 YES +H9H ring-4 C20 YES +H9H ring-4 C19 YES +H9H ring-4 C18 YES +H9H ring-4 C17 YES +H9H ring-4 C16 YES +H9H ring-5 N22 NO +H9H ring-5 C27 NO +H9H ring-5 C26 NO +H9H ring-5 N25 NO +H9H ring-5 C24 NO +H9H ring-5 C23 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -H9H InChI InChI 1.03 InChI=1S/C28H35N5O3S/c1-32-15-17-33(18-16-32)37(35,36)24-11-9-22(10-12-24)21-5-7-23(8-6-21)25-19-28(25,20-29)31-26(34)27(30)13-3-2-4-14-27/h5-12,25H,2-4,13-19,30H2,1H3,(H,31,34)/t25-,28+/m1/s1 -H9H InChIKey InChI 1.03 SWZRIDKYXBZXMW-NAKRPHOHSA-N -H9H SMILES_CANONICAL CACTVS 3.385 CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3ccc(cc3)[C@H]4C[C@]4(NC(=O)C5(N)CCCCC5)C#N -H9H SMILES CACTVS 3.385 CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3ccc(cc3)[CH]4C[C]4(NC(=O)C5(N)CCCCC5)C#N -H9H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3ccc(cc3)[C@H]4C[C@@]4(C#N)NC(=O)C5(CCCCC5)N -H9H SMILES "OpenEye OEToolkits" 2.0.6 CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3ccc(cc3)C4CC4(C#N)NC(=O)C5(CCCCC5)N +H9H InChI InChI 1.03 "InChI=1S/C28H35N5O3S/c1-32-15-17-33(18-16-32)37(35,36)24-11-9-22(10-12-24)21-5-7-23(8-6-21)25-19-28(25,20-29)31-26(34)27(30)13-3-2-4-14-27/h5-12,25H,2-4,13-19,30H2,1H3,(H,31,34)/t25-,28+/m1/s1" +H9H InChIKey InChI 1.03 SWZRIDKYXBZXMW-NAKRPHOHSA-N +H9H SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3ccc(cc3)[C@H]4C[C@]4(NC(=O)C5(N)CCCCC5)C#N" +H9H SMILES CACTVS 3.385 "CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3ccc(cc3)[CH]4C[C]4(NC(=O)C5(N)CCCCC5)C#N" +H9H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3ccc(cc3)[C@H]4C[C@@]4(C#N)NC(=O)C5(CCCCC5)N" +H9H SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3ccc(cc3)C4CC4(C#N)NC(=O)C5(CCCCC5)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -H9H acedrg 243 "dictionary generator" -H9H acedrg_database 11 "data source" -H9H rdkit 2017.03.2 "Chemoinformatics tool" -H9H refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H9H acedrg 326 "dictionary generator" +H9H acedrg_database 12 "data source" +H9H rdkit 2023.03.3 "Chemoinformatics tool" +H9H servalcat 0.4.120 'optimization tool' diff --git a/h/H9V.cif b/h/H9V.cif index 32baca65a..82023fd56 100644 --- a/h/H9V.cif +++ b/h/H9V.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,101 +7,143 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -H9V H9V "(2R,3S,4R)-3-(4'-chloro-2',6'-difluoro[1,1'-biphenyl]-4-yl)-4-(fluoromethyl)azetidine-2-carbonitrile" NON-POLYMER 35 23 . -# +H9V H9V "(2R,3S,4R)-3-(4'-chloro-2',6'-difluoro[1,1'-biphenyl]-4-yl)-4-(fluoromethyl)azetidine-2-carbonitrile" NON-POLYMER 35 23 . + data_comp_H9V -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -H9V C1 C CR16 0 66.755 -11.809 24.069 -H9V N2 N NSP 0 71.856 -11.101 21.307 -H9V C3 C CR16 0 67.181 -10.568 22.078 -H9V C4 C CR16 0 65.845 -10.620 21.761 -H9V C5 C CR6 0 64.928 -11.268 22.589 -H9V C6 C CR16 0 65.419 -11.861 23.753 -H9V C8 C CR6 0 63.040 -12.036 21.131 -H9V C9 C CR16 0 61.702 -12.097 20.803 -H9V C10 C CR6 0 60.785 -11.434 21.603 -H9V C11 C CR16 0 61.190 -10.717 22.719 -H9V C12 C CR6 0 62.534 -10.670 23.029 -H9V C13 C CH1 0 69.128 -11.125 23.621 -H9V C14 C CH1 0 69.539 -10.502 24.995 -H9V C15 C CH1 0 70.100 -10.090 22.969 -H9V C16 C CH2 0 68.621 -9.513 25.692 -H9V C17 C CSP 0 71.067 -10.643 22.005 -H9V C2 C CR6 0 67.667 -11.155 23.245 -H9V C7 C CR6 0 63.483 -11.325 22.245 -H9V F1 F F 0 62.921 -9.968 24.119 -H9V F2 F F 0 63.929 -12.687 20.344 -H9V F3 F F 0 68.285 -8.505 24.895 -H9V N1 N NT1 0 70.707 -9.891 24.303 -H9V CL1 CL CL 0 59.092 -11.502 21.200 -H9V H1 H H 0 67.059 -12.219 24.867 -H9V H2 H H 0 67.776 -10.121 21.493 -H9V H3 H H 0 65.542 -10.210 20.967 -H9V H4 H H 0 64.823 -12.306 24.333 -H9V H5 H H 0 61.410 -12.598 20.022 -H9V H6 H H 0 60.542 -10.254 23.275 -H9V H7 H H 0 69.490 -12.035 23.543 -H9V H8 H H 0 69.803 -11.228 25.631 -H9V H9 H H 0 69.664 -9.279 22.622 -H9V H10 H H 0 69.075 -9.159 26.476 -H9V H11 H H 0 67.814 -9.975 25.979 -H9V H12 H H 0 71.506 -10.203 24.468 +H9V C1 C1 C CR16 0 -0.730 0.721 0.702 +H9V N2 N1 N NSP 0 -4.665 -1.816 3.701 +H9V C3 C2 C CR16 0 -0.415 -1.544 0.089 +H9V C4 C3 C CR16 0 0.911 -1.287 -0.174 +H9V C5 C4 C CR6 0 1.447 -0.004 -0.073 +H9V C6 C5 C CR16 0 0.594 0.977 0.427 +H9V C8 C6 C CR6 0 3.934 -0.569 0.039 +H9V C9 C7 C CR16 0 5.262 -0.318 -0.202 +H9V C10 C8 C CR6 0 5.603 0.807 -0.923 +H9V C11 C9 C CR16 0 4.627 1.675 -1.369 +H9V C12 C10 C CR6 0 3.315 1.393 -1.081 +H9V C13 C11 C CH1 0 -2.711 -0.937 0.826 +H9V C14 C12 C CH1 0 -3.867 -0.491 -0.142 +H9V C15 C13 C CH1 0 -3.528 -0.231 1.970 +H9V C16 C14 C CH2 0 -3.569 0.241 -1.444 +H9V C17 C15 C CSP 0 -4.169 -1.126 2.947 +H9V C2 C16 C CR6 0 -1.272 -0.551 0.547 +H9V C7 C17 C CR6 0 2.893 0.294 -0.323 +H9V F1 F1 F F 0 2.380 2.262 -1.539 +H9V F2 F2 F F 0 3.639 -1.667 0.778 +H9V F3 F3 F F 0 -3.235 1.508 -1.225 +H9V N1 N2 N N31 0 -4.456 0.329 0.960 +H9V CL1 CL1 CL CL 0 7.276 1.136 -1.272 +H9V H1 H1 H H 0 -1.273 1.422 1.003 +H9V H2 H2 H H 0 -0.741 -2.414 -0.029 +H9V H3 H3 H H 0 1.451 -1.988 -0.500 +H9V H4 H4 H H 0 0.919 1.855 0.542 +H9V H5 H5 H H 0 5.936 -0.926 0.112 +H9V H6 H6 H H 0 4.857 2.459 -1.872 +H9V H7 H7 H H 0 -2.767 -1.924 0.977 +H9V H8 H8 H H 0 -4.434 -1.265 -0.365 +H9V H9 H9 H H 0 -3.011 0.478 2.419 +H9V H10 H10 H H 0 -4.359 0.212 -2.010 +H9V H11 H11 H H 0 -2.838 -0.209 -1.902 +H9V H12 H12 H H 0 -4.430 1.191 0.875 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +H9V C1 C[6a](C[6a]C[6a]C[4])(C[6a]C[6a]H)(H){2|C<3>,2|C<4>,2|H<1>} +H9V N2 N(CC[4]) +H9V C3 C[6a](C[6a]C[6a]C[4])(C[6a]C[6a]H)(H){2|C<3>,2|C<4>,2|H<1>} +H9V C4 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +H9V C5 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{2|F<1>,2|H<1>,3|C<3>} +H9V C6 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +H9V C8 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(F){1|Cl<1>,1|F<1>,3|C<3>} +H9V C9 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]F)(H){1|H<1>,2|C<3>} +H9V C10 C[6a](C[6a]C[6a]H)2(Cl){1|C<3>,2|F<1>} +H9V C11 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]F)(H){1|H<1>,2|C<3>} +H9V C12 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(F){1|Cl<1>,1|F<1>,3|C<3>} +H9V C13 C[4](C[6a]C[6a]2)(C[4]N[4]CH)2(H){2|C<3>,3|H<1>} +H9V C14 C[4](C[4]C[6a]C[4]H)(N[4]C[4]H)(CFHH)(H){1|C<2>,1|H<1>,2|C<3>} +H9V C15 C[4](C[4]C[6a]C[4]H)(N[4]C[4]H)(CN)(H){1|C<4>,1|H<1>,2|C<3>} +H9V C16 C(C[4]C[4]N[4]H)(F)(H)2 +H9V C17 C(C[4]C[4]N[4]H)(N) +H9V C2 C[6a](C[6a]C[6a]H)2(C[4]C[4]2H){1|C<2>,1|C<3>,1|C<4>,1|N<3>,4|H<1>} +H9V C7 C[6a](C[6a]C[6a]2)(C[6a]C[6a]F)2{3|C<3>,4|H<1>} +H9V F1 F(C[6a]C[6a]2) +H9V F2 F(C[6a]C[6a]2) +H9V F3 F(CC[4]HH) +H9V N1 N[4](C[4]C[4]CH)2(H){1|C<3>,1|H<1>} +H9V CL1 Cl(C[6a]C[6a]2) +H9V H1 H(C[6a]C[6a]2) +H9V H2 H(C[6a]C[6a]2) +H9V H3 H(C[6a]C[6a]2) +H9V H4 H(C[6a]C[6a]2) +H9V H5 H(C[6a]C[6a]2) +H9V H6 H(C[6a]C[6a]2) +H9V H7 H(C[4]C[6a]C[4]2) +H9V H8 H(C[4]C[4]N[4]C) +H9V H9 H(C[4]C[4]N[4]C) +H9V H10 H(CC[4]FH) +H9V H11 H(CC[4]FH) +H9V H12 H(N[4]C[4]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -H9V C8 F2 SINGLE n 1.353 0.0112 1.353 0.0112 -H9V C8 C9 DOUBLE y 1.376 0.0100 1.376 0.0100 -H9V C9 C10 SINGLE y 1.384 0.0100 1.384 0.0100 -H9V C10 CL1 SINGLE n 1.741 0.0100 1.741 0.0100 -H9V C8 C7 SINGLE y 1.388 0.0100 1.388 0.0100 -H9V N2 C17 TRIPLE n 1.149 0.0200 1.149 0.0200 -H9V C10 C11 DOUBLE y 1.384 0.0100 1.384 0.0100 -H9V C3 C4 DOUBLE y 1.371 0.0100 1.371 0.0100 -H9V C4 C5 SINGLE y 1.392 0.0100 1.392 0.0100 -H9V C15 C17 SINGLE n 1.472 0.0100 1.472 0.0100 -H9V C3 C2 SINGLE y 1.388 0.0100 1.388 0.0100 -H9V C5 C7 SINGLE n 1.485 0.0130 1.485 0.0130 -H9V C12 C7 DOUBLE y 1.388 0.0100 1.388 0.0100 -H9V C11 C12 SINGLE y 1.376 0.0100 1.376 0.0100 -H9V C5 C6 DOUBLE y 1.392 0.0100 1.392 0.0100 -H9V C13 C15 SINGLE n 1.561 0.0181 1.561 0.0181 -H9V C15 N1 SINGLE n 1.476 0.0126 1.476 0.0126 -H9V C12 F1 SINGLE n 1.353 0.0112 1.353 0.0112 -H9V C13 C2 SINGLE n 1.505 0.0100 1.505 0.0100 -H9V C1 C2 DOUBLE y 1.388 0.0100 1.388 0.0100 -H9V C13 C14 SINGLE n 1.563 0.0100 1.563 0.0100 -H9V C1 C6 SINGLE y 1.371 0.0100 1.371 0.0100 -H9V C14 N1 SINGLE n 1.486 0.0108 1.486 0.0108 -H9V C14 C16 SINGLE n 1.516 0.0110 1.516 0.0110 -H9V C16 F3 SINGLE n 1.328 0.0139 1.328 0.0139 -H9V C1 H1 SINGLE n 1.082 0.0130 0.948 0.0200 -H9V C3 H2 SINGLE n 1.082 0.0130 0.948 0.0200 -H9V C4 H3 SINGLE n 1.082 0.0130 0.943 0.0170 -H9V C6 H4 SINGLE n 1.082 0.0130 0.943 0.0170 -H9V C9 H5 SINGLE n 1.082 0.0130 0.972 0.0200 -H9V C11 H6 SINGLE n 1.082 0.0130 0.972 0.0200 -H9V C13 H7 SINGLE n 1.089 0.0100 0.983 0.0200 -H9V C14 H8 SINGLE n 1.089 0.0100 1.001 0.0100 -H9V C15 H9 SINGLE n 1.089 0.0100 0.984 0.0122 -H9V C16 H10 SINGLE n 1.089 0.0100 0.973 0.0148 -H9V C16 H11 SINGLE n 1.089 0.0100 0.973 0.0148 -H9V N1 H12 SINGLE n 1.036 0.0160 0.873 0.0200 +H9V C8 F2 SINGLE n 1.356 0.0143 1.356 0.0143 +H9V C8 C9 DOUBLE y 1.372 0.0100 1.372 0.0100 +H9V C9 C10 SINGLE y 1.384 0.0100 1.384 0.0100 +H9V C10 CL1 SINGLE n 1.741 0.0122 1.741 0.0122 +H9V C8 C7 SINGLE y 1.391 0.0100 1.391 0.0100 +H9V N2 C17 TRIPLE n 1.136 0.0200 1.136 0.0200 +H9V C10 C11 DOUBLE y 1.384 0.0100 1.384 0.0100 +H9V C3 C4 DOUBLE y 1.376 0.0100 1.376 0.0100 +H9V C4 C5 SINGLE y 1.390 0.0119 1.390 0.0119 +H9V C15 C17 SINGLE n 1.467 0.0149 1.467 0.0149 +H9V C3 C2 SINGLE y 1.387 0.0105 1.387 0.0105 +H9V C5 C7 SINGLE n 1.488 0.0100 1.488 0.0100 +H9V C12 C7 DOUBLE y 1.391 0.0100 1.391 0.0100 +H9V C11 C12 SINGLE y 1.372 0.0100 1.372 0.0100 +H9V C5 C6 DOUBLE y 1.390 0.0119 1.390 0.0119 +H9V C13 C15 SINGLE n 1.564 0.0100 1.564 0.0100 +H9V C15 N1 SINGLE n 1.480 0.0123 1.480 0.0123 +H9V C12 F1 SINGLE n 1.356 0.0143 1.356 0.0143 +H9V C13 C2 SINGLE n 1.503 0.0100 1.503 0.0100 +H9V C1 C2 DOUBLE y 1.387 0.0105 1.387 0.0105 +H9V C13 C14 SINGLE n 1.562 0.0100 1.562 0.0100 +H9V C1 C6 SINGLE y 1.376 0.0100 1.376 0.0100 +H9V C14 N1 SINGLE n 1.488 0.0120 1.488 0.0120 +H9V C14 C16 SINGLE n 1.516 0.0100 1.516 0.0100 +H9V C16 F3 SINGLE n 1.328 0.0195 1.328 0.0195 +H9V C1 H1 SINGLE n 1.085 0.0150 0.937 0.0200 +H9V C3 H2 SINGLE n 1.085 0.0150 0.937 0.0200 +H9V C4 H3 SINGLE n 1.085 0.0150 0.944 0.0150 +H9V C6 H4 SINGLE n 1.085 0.0150 0.944 0.0150 +H9V C9 H5 SINGLE n 1.085 0.0150 0.960 0.0200 +H9V C11 H6 SINGLE n 1.085 0.0150 0.960 0.0200 +H9V C13 H7 SINGLE n 1.092 0.0100 1.000 0.0100 +H9V C14 H8 SINGLE n 1.092 0.0100 0.981 0.0200 +H9V C15 H9 SINGLE n 1.092 0.0100 0.988 0.0200 +H9V C16 H10 SINGLE n 1.092 0.0100 0.973 0.0153 +H9V C16 H11 SINGLE n 1.092 0.0100 0.973 0.0153 +H9V N1 H12 SINGLE n 1.018 0.0520 0.859 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -110,70 +151,71 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -H9V C2 C1 C6 121.003 1.50 -H9V C2 C1 H1 119.550 1.50 -H9V C6 C1 H1 119.447 1.50 -H9V C4 C3 C2 121.003 1.50 -H9V C4 C3 H2 119.447 1.50 -H9V C2 C3 H2 119.550 1.50 -H9V C3 C4 C5 121.199 1.50 -H9V C3 C4 H3 119.368 1.50 -H9V C5 C4 H3 119.433 1.50 -H9V C4 C5 C7 121.159 1.53 -H9V C4 C5 C6 117.683 1.50 -H9V C7 C5 C6 121.159 1.53 -H9V C5 C6 C1 121.199 1.50 -H9V C5 C6 H4 119.433 1.50 -H9V C1 C6 H4 119.368 1.50 -H9V F2 C8 C9 118.858 1.50 -H9V F2 C8 C7 120.040 1.50 -H9V C9 C8 C7 121.102 1.50 -H9V C8 C9 C10 119.122 1.50 -H9V C8 C9 H5 120.185 1.50 -H9V C10 C9 H5 120.693 1.50 -H9V C9 C10 CL1 119.074 1.50 -H9V C9 C10 C11 121.852 1.50 -H9V CL1 C10 C11 119.074 1.50 -H9V C10 C11 C12 119.122 1.50 -H9V C10 C11 H6 120.693 1.50 -H9V C12 C11 H6 120.185 1.50 -H9V C7 C12 C11 121.102 1.50 -H9V C7 C12 F1 120.040 1.50 -H9V C11 C12 F1 118.858 1.50 -H9V C15 C13 C2 118.083 2.39 -H9V C15 C13 C14 89.015 2.00 -H9V C15 C13 H7 112.606 2.54 -H9V C2 C13 C14 118.515 2.01 -H9V C2 C13 H7 109.575 1.50 -H9V C14 C13 H7 110.634 1.50 -H9V C13 C14 N1 88.172 1.93 -H9V C13 C14 C16 116.215 3.00 -H9V C13 C14 H8 109.707 1.50 -H9V N1 C14 C16 114.961 2.25 -H9V N1 C14 H8 112.591 1.79 -H9V C16 C14 H8 109.437 3.00 -H9V C17 C15 C13 114.276 3.00 -H9V C17 C15 N1 109.471 3.00 -H9V C17 C15 H9 109.471 3.00 -H9V C13 C15 N1 88.172 1.93 -H9V C13 C15 H9 112.606 2.54 -H9V N1 C15 H9 112.591 1.79 -H9V C14 C16 F3 111.798 1.50 -H9V C14 C16 H10 109.525 1.50 -H9V C14 C16 H11 109.525 1.50 -H9V F3 C16 H10 109.569 1.50 -H9V F3 C16 H11 109.569 1.50 -H9V H10 C16 H11 109.401 1.50 -H9V N2 C17 C15 177.399 1.50 -H9V C3 C2 C13 121.043 1.99 -H9V C3 C2 C1 117.913 1.50 -H9V C13 C2 C1 121.043 1.99 -H9V C8 C7 C5 121.150 2.09 -H9V C8 C7 C12 117.700 1.50 -H9V C5 C7 C12 121.150 2.09 -H9V C15 N1 C14 91.745 1.91 -H9V C15 N1 H12 119.076 3.00 -H9V C14 N1 H12 119.076 3.00 +H9V C2 C1 C6 120.917 1.50 +H9V C2 C1 H1 119.562 1.50 +H9V C6 C1 H1 119.521 1.50 +H9V C4 C3 C2 120.917 1.50 +H9V C4 C3 H2 119.521 1.50 +H9V C2 C3 H2 119.562 1.50 +H9V C3 C4 C5 121.369 1.50 +H9V C3 C4 H3 119.199 1.50 +H9V C5 C4 H3 119.432 1.50 +H9V C4 C5 C7 121.186 2.44 +H9V C4 C5 C6 117.628 1.50 +H9V C7 C5 C6 121.186 2.44 +H9V C5 C6 C1 121.369 1.50 +H9V C5 C6 H4 119.432 1.50 +H9V C1 C6 H4 119.199 1.50 +H9V F2 C8 C9 118.724 1.50 +H9V F2 C8 C7 117.884 1.50 +H9V C9 C8 C7 123.392 1.50 +H9V C8 C9 C10 118.841 1.50 +H9V C8 C9 H5 120.331 1.50 +H9V C10 C9 H5 120.828 1.50 +H9V C9 C10 CL1 119.228 1.50 +H9V C9 C10 C11 121.544 1.50 +H9V CL1 C10 C11 119.228 1.50 +H9V C10 C11 C12 118.841 1.50 +H9V C10 C11 H6 120.828 1.50 +H9V C12 C11 H6 120.331 1.50 +H9V C7 C12 C11 123.392 1.50 +H9V C7 C12 F1 117.884 1.50 +H9V C11 C12 F1 118.724 1.50 +H9V C15 C13 C2 117.547 3.00 +H9V C15 C13 C14 85.175 1.50 +H9V C15 C13 H7 111.021 2.23 +H9V C2 C13 C14 118.749 3.00 +H9V C2 C13 H7 111.096 1.77 +H9V C14 C13 H7 111.002 1.65 +H9V C13 C14 N1 88.497 2.77 +H9V C13 C14 C16 116.068 3.00 +H9V C13 C14 H8 110.198 1.50 +H9V N1 C14 C16 114.846 3.00 +H9V N1 C14 H8 112.836 3.00 +H9V C16 C14 H8 110.467 3.00 +H9V C17 C15 C13 115.060 3.00 +H9V C17 C15 N1 114.209 2.45 +H9V C17 C15 H9 112.132 1.81 +H9V C13 C15 N1 88.497 2.77 +H9V C13 C15 H9 112.142 1.91 +H9V N1 C15 H9 112.836 3.00 +H9V C14 C16 F3 112.280 3.00 +H9V C14 C16 H10 109.503 1.50 +H9V C14 C16 H11 109.503 1.50 +H9V F3 C16 H10 109.695 1.50 +H9V F3 C16 H11 109.695 1.50 +H9V H10 C16 H11 109.374 1.54 +H9V N2 C17 C15 180.000 3.00 +H9V C3 C2 C13 121.100 2.82 +H9V C3 C2 C1 117.800 1.50 +H9V C13 C2 C1 121.100 2.82 +H9V C8 C7 C5 123.005 1.50 +H9V C8 C7 C12 113.990 3.00 +H9V C5 C7 C12 123.005 1.50 +H9V C15 N1 C14 91.554 3.00 +H9V C15 N1 H12 115.187 3.00 +H9V C14 N1 H12 115.187 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -184,25 +226,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -H9V const_21 C6 C1 C2 C3 0.000 10.0 2 -H9V const_45 C2 C1 C6 C5 0.000 10.0 2 -H9V const_19 F1 C12 C7 C8 180.000 10.0 2 -H9V sp3_sp3_23 C15 C13 C14 C16 -60.000 10.0 3 -H9V sp3_sp3_5 C2 C13 C15 C17 60.000 10.0 3 -H9V sp2_sp3_1 C3 C2 C13 C15 150.000 10.0 6 -H9V sp3_sp3_31 C13 C14 C16 F3 180.000 10.0 3 -H9V sp3_sp3_18 C16 C14 N1 C15 -60.000 10.0 3 -H9V sp3_sp3_12 C17 C15 N1 C14 180.000 10.0 3 -H9V const_27 C13 C2 C3 C4 180.000 10.0 2 -H9V const_29 C2 C3 C4 C5 0.000 10.0 2 -H9V const_34 C3 C4 C5 C7 180.000 10.0 2 -H9V sp2_sp2_1 C4 C5 C7 C8 180.000 5.0 2 -H9V const_37 C4 C5 C6 C1 0.000 10.0 2 -H9V const_44 C5 C7 C8 F2 0.000 10.0 2 -H9V const_sp2_sp2_3 F2 C8 C9 C10 180.000 5.0 2 -H9V const_sp2_sp2_7 CL1 C10 C9 C8 180.000 5.0 2 -H9V const_11 CL1 C10 C11 C12 180.000 10.0 2 -H9V const_14 C10 C11 C12 F1 180.000 10.0 2 +H9V const_0 C6 C1 C2 C3 0.000 0.0 1 +H9V const_1 C2 C1 C6 C5 0.000 0.0 1 +H9V const_2 F1 C12 C7 C8 180.000 0.0 1 +H9V sp3_sp3_1 C15 C13 C14 C16 -60.000 10.0 3 +H9V sp3_sp3_2 C2 C13 C15 C17 60.000 10.0 3 +H9V sp2_sp3_1 C3 C2 C13 C15 150.000 20.0 6 +H9V sp3_sp3_3 C13 C14 C16 F3 180.000 10.0 3 +H9V sp3_sp3_4 C16 C14 N1 C15 -60.000 10.0 3 +H9V sp3_sp3_5 C17 C15 N1 C14 180.000 10.0 3 +H9V const_3 C13 C2 C3 C4 180.000 0.0 1 +H9V const_4 C2 C3 C4 C5 0.000 0.0 1 +H9V const_5 C3 C4 C5 C7 180.000 0.0 1 +H9V sp2_sp2_1 C4 C5 C7 C8 180.000 5.0 2 +H9V const_6 C4 C5 C6 C1 0.000 0.0 1 +H9V const_7 C5 C7 C8 F2 0.000 0.0 1 +H9V const_8 F2 C8 C9 C10 180.000 0.0 1 +H9V const_9 CL1 C10 C9 C8 180.000 0.0 1 +H9V const_10 CL1 C10 C11 C12 180.000 0.0 1 +H9V const_11 C10 C11 C12 F1 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -211,58 +254,83 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -H9V chir_1 C13 C14 C15 C2 positive -H9V chir_2 C14 N1 C16 C13 negative -H9V chir_3 C15 N1 C17 C13 negative -H9V chir_4 N1 C14 C15 H12 both +H9V chir_1 C13 C14 C15 C2 positive +H9V chir_2 C14 N1 C16 C13 negative +H9V chir_3 C15 N1 C17 C13 negative +H9V chir_4 N1 C14 C15 H12 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -H9V plan-1 C1 0.020 -H9V plan-1 C13 0.020 -H9V plan-1 C2 0.020 -H9V plan-1 C3 0.020 -H9V plan-1 C4 0.020 -H9V plan-1 C5 0.020 -H9V plan-1 C6 0.020 -H9V plan-1 C7 0.020 -H9V plan-1 H1 0.020 -H9V plan-1 H2 0.020 -H9V plan-1 H3 0.020 -H9V plan-1 H4 0.020 -H9V plan-2 C10 0.020 -H9V plan-2 C11 0.020 -H9V plan-2 C12 0.020 -H9V plan-2 C5 0.020 -H9V plan-2 C7 0.020 -H9V plan-2 C8 0.020 -H9V plan-2 C9 0.020 -H9V plan-2 CL1 0.020 -H9V plan-2 F1 0.020 -H9V plan-2 F2 0.020 -H9V plan-2 H5 0.020 -H9V plan-2 H6 0.020 +H9V plan-1 C1 0.020 +H9V plan-1 C13 0.020 +H9V plan-1 C2 0.020 +H9V plan-1 C3 0.020 +H9V plan-1 C4 0.020 +H9V plan-1 C5 0.020 +H9V plan-1 C6 0.020 +H9V plan-1 C7 0.020 +H9V plan-1 H1 0.020 +H9V plan-1 H2 0.020 +H9V plan-1 H3 0.020 +H9V plan-1 H4 0.020 +H9V plan-2 C10 0.020 +H9V plan-2 C11 0.020 +H9V plan-2 C12 0.020 +H9V plan-2 C5 0.020 +H9V plan-2 C7 0.020 +H9V plan-2 C8 0.020 +H9V plan-2 C9 0.020 +H9V plan-2 CL1 0.020 +H9V plan-2 F1 0.020 +H9V plan-2 F2 0.020 +H9V plan-2 H5 0.020 +H9V plan-2 H6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +H9V ring-1 C1 YES +H9V ring-1 C3 YES +H9V ring-1 C4 YES +H9V ring-1 C5 YES +H9V ring-1 C6 YES +H9V ring-1 C2 YES +H9V ring-2 C8 YES +H9V ring-2 C9 YES +H9V ring-2 C10 YES +H9V ring-2 C11 YES +H9V ring-2 C12 YES +H9V ring-2 C7 YES +H9V ring-3 C13 NO +H9V ring-3 C14 NO +H9V ring-3 C15 NO +H9V ring-3 N1 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -H9V SMILES ACDLabs 12.01 c1cc(ccc1C2C(CF)NC2C#N)c3c(cc(cc3F)Cl)F -H9V InChI InChI 1.03 InChI=1S/C17H12ClF3N2/c18-11-5-12(20)16(13(21)6-11)9-1-3-10(4-2-9)17-14(7-19)23-15(17)8-22/h1-6,14-15,17,23H,7H2/t14-,15-,17+/m0/s1 -H9V InChIKey InChI 1.03 XHUZEPHBFHVYMY-YQQAZPJKSA-N -H9V SMILES_CANONICAL CACTVS 3.385 FC[C@@H]1N[C@@H](C#N)[C@@H]1c2ccc(cc2)c3c(F)cc(Cl)cc3F -H9V SMILES CACTVS 3.385 FC[CH]1N[CH](C#N)[CH]1c2ccc(cc2)c3c(F)cc(Cl)cc3F -H9V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc(ccc1c2c(cc(cc2F)Cl)F)[C@@H]3[C@@H](N[C@H]3C#N)CF -H9V SMILES "OpenEye OEToolkits" 2.0.6 c1cc(ccc1c2c(cc(cc2F)Cl)F)C3C(NC3C#N)CF +H9V SMILES ACDLabs 12.01 "c1cc(ccc1C2C(CF)NC2C#N)c3c(cc(cc3F)Cl)F" +H9V InChI InChI 1.03 "InChI=1S/C17H12ClF3N2/c18-11-5-12(20)16(13(21)6-11)9-1-3-10(4-2-9)17-14(7-19)23-15(17)8-22/h1-6,14-15,17,23H,7H2/t14-,15-,17+/m0/s1" +H9V InChIKey InChI 1.03 XHUZEPHBFHVYMY-YQQAZPJKSA-N +H9V SMILES_CANONICAL CACTVS 3.385 "FC[C@@H]1N[C@@H](C#N)[C@@H]1c2ccc(cc2)c3c(F)cc(Cl)cc3F" +H9V SMILES CACTVS 3.385 "FC[CH]1N[CH](C#N)[CH]1c2ccc(cc2)c3c(F)cc(Cl)cc3F" +H9V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2c(cc(cc2F)Cl)F)[C@@H]3[C@@H](N[C@H]3C#N)CF" +H9V SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2c(cc(cc2F)Cl)F)C3C(NC3C#N)CF" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -H9V acedrg 243 "dictionary generator" -H9V acedrg_database 11 "data source" -H9V rdkit 2017.03.2 "Chemoinformatics tool" -H9V refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H9V acedrg 326 "dictionary generator" +H9V acedrg_database 12 "data source" +H9V rdkit 2023.03.3 "Chemoinformatics tool" +H9V servalcat 0.4.120 'optimization tool' diff --git a/h/H9Y.cif b/h/H9Y.cif index 14e1076fc..b03b1dd7d 100644 --- a/h/H9Y.cif +++ b/h/H9Y.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,122 +7,174 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -H9Y H9Y 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-6-fluoroindolizine-2-carbonitrile NON-POLYMER 45 31 . -# +H9Y H9Y "8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-6-fluoroindolizine-2-carbonitrile" NON-POLYMER 45 31 . + data_comp_H9Y -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -H9Y N19 N NSP 0 193.840 -30.671 146.457 -H9Y C16 C CSP 0 194.119 -29.632 146.031 -H9Y C00 C CR16 0 199.118 -25.211 139.901 -H9Y C01 C CR6 0 200.060 -24.700 140.766 -H9Y C02 C CR16 0 199.900 -24.704 142.126 -H9Y C03 C CR16 0 198.742 -25.250 142.658 -H9Y C04 C CR6 0 197.768 -25.769 141.831 -H9Y C05 C CR6 0 197.957 -25.756 140.438 -H9Y C0C C CR6 0 195.839 -25.769 143.387 -H9Y C0D C CH2 0 197.346 -27.290 138.699 -H9Y C0E C CH2 0 196.123 -28.102 138.360 -H9Y C0K C CR6 0 196.520 -30.243 139.531 -H9Y C0N C CR6 0 195.055 -30.926 141.401 -H9Y C0O C CR16 0 194.323 -29.706 141.207 -H9Y C0P C CR16 0 194.696 -28.848 140.238 -H9Y C0V C CR56 0 195.220 -26.633 144.309 -H9Y C0X C CR16 0 194.312 -24.729 145.495 -H9Y C0Y C CR6 0 194.917 -23.883 144.591 -H9Y C0Z C CR16 0 195.671 -24.390 143.542 -H9Y C10 C CR15 0 195.192 -28.006 144.422 -H9Y C11 C CR15 0 193.960 -27.115 146.124 -H9Y C14 C CR5 0 194.407 -28.331 145.555 -H9Y F07 F F 0 201.191 -24.171 140.240 -H9Y F13 F F 0 194.776 -22.545 144.718 -H9Y N0H N NR6 0 195.764 -29.082 139.408 -H9Y N0M N NR6 0 196.117 -31.100 140.530 -H9Y N0W N NR5 0 194.460 -26.093 145.358 -H9Y O0A O O2 0 196.591 -26.323 142.346 -H9Y O0B O O2 0 196.972 -26.289 139.650 -H9Y O0Q O O 0 197.481 -30.499 138.818 -H9Y O0S O O 0 194.815 -31.787 142.248 -H9Y H1 H H 0 199.249 -25.198 138.968 -H9Y H2 H H 0 200.564 -24.346 142.690 -H9Y H3 H H 0 198.616 -25.259 143.591 -H9Y H4 H H 0 197.701 -26.863 137.879 -H9Y H5 H H 0 198.049 -27.877 139.074 -H9Y H6 H H 0 196.281 -28.579 137.515 -H9Y H7 H H 0 195.367 -27.491 138.215 -H9Y H8 H H 0 193.590 -29.509 141.752 -H9Y H9 H H 0 194.207 -28.061 140.130 -H9Y H10 H H 0 193.802 -24.376 146.200 -H9Y H11 H H 0 196.082 -23.803 142.929 -H9Y H12 H H 0 195.621 -28.615 143.845 -H9Y H13 H H 0 193.417 -27.019 146.889 -H9Y H14 H H 0 196.595 -31.846 140.620 +H9Y N19 N1 N NSP 0 193.564 -30.676 145.768 +H9Y C16 C1 C CSP 0 193.849 -29.598 145.521 +H9Y C00 C2 C CR16 0 199.309 -25.511 139.946 +H9Y C01 C3 C CR6 0 200.137 -24.671 140.642 +H9Y C02 C4 C CR16 0 199.874 -24.237 141.907 +H9Y C03 C5 C CR16 0 198.716 -24.672 142.523 +H9Y C04 C6 C CR6 0 197.816 -25.487 141.843 +H9Y C05 C7 C CR6 0 198.140 -25.958 140.557 +H9Y C0C C8 C CR6 0 195.835 -25.488 143.474 +H9Y C0D C9 C CH2 0 197.280 -27.346 138.706 +H9Y C0E C10 C CH2 0 196.020 -28.139 138.435 +H9Y C0K C11 C CR6 0 196.418 -30.371 139.427 +H9Y C0N C12 C CR6 0 195.069 -31.115 141.352 +H9Y C0O C13 C CR16 0 194.382 -29.858 141.286 +H9Y C0P C14 C CR16 0 194.717 -28.965 140.364 +H9Y C0V C15 C CR56 0 195.131 -26.446 144.242 +H9Y C0X C16 C CR16 0 194.189 -24.675 145.577 +H9Y C0Y C17 C CR6 0 194.875 -23.731 144.856 +H9Y C0Z C18 C CR16 0 195.702 -24.118 143.811 +H9Y C10 C19 C CR15 0 195.062 -27.839 144.199 +H9Y C11 C20 C CR15 0 193.750 -27.116 145.880 +H9Y C14 C21 C CR5 0 194.203 -28.256 145.215 +H9Y F07 F1 F F 0 201.280 -24.253 140.034 +H9Y F13 F2 F F 0 194.751 -22.428 145.159 +H9Y N0H N2 N NH0 0 195.707 -29.172 139.445 +H9Y N0M N3 N NH1 0 196.053 -31.275 140.397 +H9Y N0W N4 N NH0 0 194.313 -26.016 145.289 +H9Y O0A O1 O O 0 196.657 -25.975 142.464 +H9Y O0B O2 O O 0 197.176 -26.786 140.028 +H9Y O0Q O3 O O 0 197.309 -30.616 138.628 +H9Y O0S O4 O O 0 194.848 -32.018 142.162 +H9Y H1 H1 H H 0 199.529 -25.784 139.074 +H9Y H2 H2 H H 0 200.469 -23.661 142.354 +H9Y H3 H3 H H 0 198.518 -24.379 143.393 +H9Y H4 H4 H H 0 197.376 -26.623 138.040 +H9Y H5 H5 H H 0 198.074 -27.932 138.652 +H9Y H6 H6 H H 0 196.107 -28.572 137.562 +H9Y H7 H7 H H 0 195.270 -27.515 138.372 +H9Y H8 H8 H H 0 193.699 -29.665 141.901 +H9Y H9 H9 H H 0 194.254 -28.153 140.346 +H9Y H10 H10 H H 0 193.619 -24.409 146.286 +H9Y H11 H11 H H 0 196.168 -23.470 143.313 +H9Y H12 H12 H H 0 195.518 -28.404 143.589 +H9Y H13 H13 H H 0 193.154 -27.121 146.611 +H9Y H14 H14 H H 0 196.493 -32.027 140.401 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +H9Y N19 N(CC[5a]) +H9Y C16 C(C[5a]C[5a]2)(N) +H9Y C00 C[6a](C[6a]C[6a]F)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +H9Y C01 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|H<1>,1|O<2>} +H9Y C02 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +H9Y C03 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|F<1>,1|O<2>} +H9Y C04 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC[6]){1|C<3>,2|H<1>} +H9Y C05 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|F<1>,1|H<1>} +H9Y C0C C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]H)(OC[6a]){1|F<1>,1|H<1>,3|C<3>} +H9Y C0D C(CN[6a]HH)(OC[6a])(H)2 +H9Y C0E C(N[6a]C[6a]2)(CHHO)(H)2 +H9Y C0K C[6a](N[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|O<1>} +H9Y C0N C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +H9Y C0O C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +H9Y C0P C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(H){1|N<3>,2|O<1>} +H9Y C0V C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]O){1|C<2>,1|C<3>,3|H<1>} +H9Y C0X C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]F)(H){2|H<1>,3|C<3>} +H9Y C0Y C[6](C[6]N[5a,6]H)(C[6]C[6]H)(F){1|O<2>,2|C<3>} +H9Y C0Z C[6](C[6]C[5a,6]O)(C[6]C[6]F)(H){1|C<3>,1|H<1>,1|N<3>} +H9Y C10 C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H){1|H<1>,1|O<2>,2|C<3>} +H9Y C11 C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>} +H9Y C14 C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CN){2|C<3>} +H9Y F07 F(C[6a]C[6a]2) +H9Y F13 F(C[6]C[6]2) +H9Y N0H N[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CCHH){1|C<3>,2|H<1>} +H9Y N0M N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +H9Y N0W N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]H){1|C<2>,1|C<3>,1|F<1>,1|H<1>,1|O<2>} +H9Y O0A O(C[6]C[5a,6]C[6])(C[6a]C[6a]2) +H9Y O0B O(C[6a]C[6a]2)(CCHH) +H9Y O0Q O(C[6a]N[6a]2) +H9Y O0S O(C[6a]C[6a]N[6a]) +H9Y H1 H(C[6a]C[6a]2) +H9Y H2 H(C[6a]C[6a]2) +H9Y H3 H(C[6a]C[6a]2) +H9Y H4 H(CCHO) +H9Y H5 H(CCHO) +H9Y H6 H(CN[6a]CH) +H9Y H7 H(CN[6a]CH) +H9Y H8 H(C[6a]C[6a]2) +H9Y H9 H(C[6a]C[6a]N[6a]) +H9Y H10 H(C[6]N[5a,6]C[6]) +H9Y H11 H(C[6]C[6]2) +H9Y H12 H(C[5a]C[5a,6]C[5a]) +H9Y H13 H(C[5a]N[5a,6]C[5a]) +H9Y H14 H(N[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -H9Y C0K O0Q DOUBLE n 1.222 0.0104 1.222 0.0104 -H9Y C0K N0M SINGLE y 1.373 0.0104 1.373 0.0104 -H9Y C0K N0H SINGLE y 1.383 0.0100 1.383 0.0100 -H9Y C0D C0E SINGLE n 1.504 0.0170 1.504 0.0170 -H9Y C0E N0H SINGLE n 1.471 0.0138 1.471 0.0138 -H9Y C0D O0B SINGLE n 1.427 0.0103 1.427 0.0103 -H9Y C0N N0M SINGLE y 1.381 0.0100 1.381 0.0100 -H9Y C0P N0H SINGLE y 1.367 0.0110 1.367 0.0110 -H9Y C01 F07 SINGLE n 1.355 0.0107 1.355 0.0107 -H9Y C00 C01 DOUBLE y 1.375 0.0100 1.375 0.0100 -H9Y C00 C05 SINGLE y 1.385 0.0100 1.385 0.0100 -H9Y C0N O0S DOUBLE n 1.231 0.0100 1.231 0.0100 -H9Y C0N C0O SINGLE y 1.434 0.0100 1.434 0.0100 -H9Y C0O C0P DOUBLE y 1.343 0.0119 1.343 0.0119 -H9Y C05 O0B SINGLE n 1.367 0.0100 1.367 0.0100 -H9Y C01 C02 SINGLE y 1.367 0.0111 1.367 0.0111 -H9Y C04 C05 DOUBLE y 1.398 0.0100 1.398 0.0100 -H9Y C02 C03 DOUBLE y 1.383 0.0100 1.383 0.0100 -H9Y C03 C04 SINGLE y 1.372 0.0100 1.372 0.0100 -H9Y C04 O0A SINGLE n 1.392 0.0127 1.392 0.0127 -H9Y C0Y F13 SINGLE n 1.351 0.0108 1.351 0.0108 -H9Y C0Y C0Z SINGLE y 1.380 0.0129 1.380 0.0129 -H9Y C0C C0Z DOUBLE y 1.388 0.0123 1.388 0.0123 -H9Y C0C O0A SINGLE n 1.391 0.0127 1.391 0.0127 -H9Y C0X C0Y DOUBLE y 1.363 0.0200 1.363 0.0200 -H9Y C0C C0V SINGLE y 1.400 0.0159 1.400 0.0159 -H9Y C0X N0W SINGLE y 1.376 0.0100 1.376 0.0100 -H9Y C0V N0W SINGLE y 1.399 0.0121 1.399 0.0121 -H9Y C0V C10 DOUBLE y 1.377 0.0137 1.377 0.0137 -H9Y C11 N0W SINGLE y 1.372 0.0125 1.372 0.0125 -H9Y C10 C14 SINGLE y 1.417 0.0200 1.417 0.0200 -H9Y C11 C14 DOUBLE y 1.417 0.0200 1.417 0.0200 -H9Y C16 C14 SINGLE n 1.415 0.0100 1.415 0.0100 -H9Y N19 C16 TRIPLE n 1.149 0.0200 1.149 0.0200 -H9Y C00 H1 SINGLE n 1.082 0.0130 0.943 0.0167 -H9Y C02 H2 SINGLE n 1.082 0.0130 0.942 0.0131 -H9Y C03 H3 SINGLE n 1.082 0.0130 0.942 0.0170 -H9Y C0D H4 SINGLE n 1.089 0.0100 0.990 0.0100 -H9Y C0D H5 SINGLE n 1.089 0.0100 0.990 0.0100 -H9Y C0E H6 SINGLE n 1.089 0.0100 0.983 0.0100 -H9Y C0E H7 SINGLE n 1.089 0.0100 0.983 0.0100 -H9Y C0O H8 SINGLE n 1.082 0.0130 0.935 0.0100 -H9Y C0P H9 SINGLE n 1.082 0.0130 0.933 0.0100 -H9Y C0X H10 SINGLE n 1.082 0.0130 0.939 0.0135 -H9Y C0Z H11 SINGLE n 1.082 0.0130 0.943 0.0168 -H9Y C10 H12 SINGLE n 1.082 0.0130 0.942 0.0152 -H9Y C11 H13 SINGLE n 1.082 0.0130 0.943 0.0185 -H9Y N0M H14 SINGLE n 1.016 0.0100 0.889 0.0200 +H9Y C0K O0Q DOUBLE n 1.221 0.0110 1.221 0.0110 +H9Y C0K N0M SINGLE y 1.375 0.0100 1.375 0.0100 +H9Y C0K N0H SINGLE y 1.381 0.0163 1.381 0.0163 +H9Y C0D C0E SINGLE n 1.508 0.0133 1.508 0.0133 +H9Y C0E N0H SINGLE n 1.472 0.0100 1.472 0.0100 +H9Y C0D O0B SINGLE n 1.431 0.0120 1.431 0.0120 +H9Y C0N N0M SINGLE y 1.382 0.0100 1.382 0.0100 +H9Y C0P N0H SINGLE y 1.364 0.0100 1.364 0.0100 +H9Y C01 F07 SINGLE n 1.360 0.0100 1.360 0.0100 +H9Y C00 C01 DOUBLE y 1.372 0.0100 1.372 0.0100 +H9Y C00 C05 SINGLE y 1.385 0.0105 1.385 0.0105 +H9Y C0N O0S DOUBLE n 1.233 0.0100 1.233 0.0100 +H9Y C0N C0O SINGLE y 1.435 0.0100 1.435 0.0100 +H9Y C0O C0P DOUBLE y 1.327 0.0100 1.327 0.0100 +H9Y C05 O0B SINGLE n 1.366 0.0103 1.366 0.0103 +H9Y C01 C02 SINGLE y 1.368 0.0119 1.368 0.0119 +H9Y C04 C05 DOUBLE y 1.403 0.0100 1.403 0.0100 +H9Y C02 C03 DOUBLE y 1.383 0.0100 1.383 0.0100 +H9Y C03 C04 SINGLE y 1.387 0.0100 1.387 0.0100 +H9Y C04 O0A SINGLE n 1.396 0.0100 1.396 0.0100 +H9Y C0Y F13 SINGLE n 1.344 0.0169 1.344 0.0169 +H9Y C0Y C0Z SINGLE n 1.378 0.0173 1.378 0.0173 +H9Y C0C C0Z DOUBLE n 1.395 0.0196 1.395 0.0196 +H9Y C0C O0A SINGLE n 1.361 0.0200 1.361 0.0200 +H9Y C0X C0Y DOUBLE n 1.361 0.0172 1.361 0.0172 +H9Y C0C C0V SINGLE n 1.405 0.0200 1.405 0.0200 +H9Y C0X N0W SINGLE n 1.375 0.0100 1.375 0.0100 +H9Y C0V N0W SINGLE y 1.395 0.0178 1.395 0.0178 +H9Y C0V C10 DOUBLE y 1.398 0.0200 1.398 0.0200 +H9Y C11 N0W SINGLE y 1.370 0.0194 1.370 0.0194 +H9Y C10 C14 SINGLE y 1.394 0.0166 1.394 0.0166 +H9Y C11 C14 DOUBLE y 1.394 0.0166 1.394 0.0166 +H9Y C16 C14 SINGLE n 1.421 0.0100 1.421 0.0100 +H9Y N19 C16 TRIPLE n 1.142 0.0107 1.142 0.0107 +H9Y C00 H1 SINGLE n 1.085 0.0150 0.941 0.0140 +H9Y C02 H2 SINGLE n 1.085 0.0150 0.941 0.0128 +H9Y C03 H3 SINGLE n 1.085 0.0150 0.942 0.0182 +H9Y C0D H4 SINGLE n 1.092 0.0100 0.988 0.0100 +H9Y C0D H5 SINGLE n 1.092 0.0100 0.988 0.0100 +H9Y C0E H6 SINGLE n 1.092 0.0100 0.978 0.0135 +H9Y C0E H7 SINGLE n 1.092 0.0100 0.978 0.0135 +H9Y C0O H8 SINGLE n 1.085 0.0150 0.939 0.0100 +H9Y C0P H9 SINGLE n 1.085 0.0150 0.934 0.0100 +H9Y C0X H10 SINGLE n 1.085 0.0150 0.948 0.0200 +H9Y C0Z H11 SINGLE n 1.085 0.0150 0.942 0.0178 +H9Y C10 H12 SINGLE n 1.085 0.0150 0.948 0.0100 +H9Y C11 H13 SINGLE n 1.085 0.0150 0.943 0.0164 +H9Y N0M H14 SINGLE n 1.013 0.0120 0.872 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -131,84 +182,85 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -H9Y C14 C16 N19 178.257 1.50 -H9Y C01 C00 C05 118.271 1.50 -H9Y C01 C00 H1 121.525 1.50 -H9Y C05 C00 H1 120.204 1.50 -H9Y F07 C01 C00 117.889 1.50 -H9Y F07 C01 C02 118.686 1.50 -H9Y C00 C01 C02 123.424 1.50 -H9Y C01 C02 C03 118.715 1.50 -H9Y C01 C02 H2 120.717 1.50 -H9Y C03 C02 H2 120.567 1.50 -H9Y C02 C03 C04 120.078 1.50 -H9Y C02 C03 H3 120.096 1.50 -H9Y C04 C03 H3 119.825 1.50 -H9Y C05 C04 C03 119.756 1.50 -H9Y C05 C04 O0A 119.632 2.23 -H9Y C03 C04 O0A 120.613 3.00 -H9Y C00 C05 O0B 122.647 3.00 -H9Y C00 C05 C04 119.756 1.50 -H9Y O0B C05 C04 117.597 2.33 -H9Y C0Z C0C O0A 120.477 2.78 -H9Y C0Z C0C C0V 119.384 1.50 -H9Y O0A C0C C0V 120.139 1.75 -H9Y C0E C0D O0B 107.560 1.73 -H9Y C0E C0D H4 109.619 1.50 -H9Y C0E C0D H5 109.619 1.50 -H9Y O0B C0D H4 109.991 1.50 -H9Y O0B C0D H5 109.991 1.50 -H9Y H4 C0D H5 108.319 1.50 -H9Y C0D C0E N0H 112.567 1.89 -H9Y C0D C0E H6 109.062 1.50 -H9Y C0D C0E H7 109.062 1.50 -H9Y N0H C0E H6 108.980 1.50 -H9Y N0H C0E H7 108.980 1.50 -H9Y H6 C0E H7 107.833 1.50 -H9Y O0Q C0K N0M 122.187 1.50 -H9Y O0Q C0K N0H 122.932 1.50 -H9Y N0M C0K N0H 114.881 1.50 -H9Y N0M C0N O0S 119.489 1.50 -H9Y N0M C0N C0O 114.483 1.50 -H9Y O0S C0N C0O 126.028 1.50 -H9Y C0N C0O C0P 119.971 1.50 -H9Y C0N C0O H8 119.958 1.50 -H9Y C0P C0O H8 120.072 1.50 -H9Y N0H C0P C0O 122.666 1.50 -H9Y N0H C0P H9 118.649 1.50 -H9Y C0O C0P H9 118.685 1.50 -H9Y C0C C0V N0W 119.767 1.51 -H9Y C0C C0V C10 132.376 3.00 -H9Y N0W C0V C10 107.857 1.50 -H9Y C0Y C0X N0W 119.537 1.60 -H9Y C0Y C0X H10 120.090 1.50 -H9Y N0W C0X H10 120.373 1.50 -H9Y F13 C0Y C0Z 119.548 1.50 -H9Y F13 C0Y C0X 120.254 1.74 -H9Y C0Z C0Y C0X 120.199 1.50 -H9Y C0Y C0Z C0C 120.145 1.50 -H9Y C0Y C0Z H11 120.528 1.50 -H9Y C0C C0Z H11 119.326 1.50 -H9Y C0V C10 C14 107.737 1.50 -H9Y C0V C10 H12 125.765 1.50 -H9Y C14 C10 H12 126.498 1.50 -H9Y N0W C11 C14 107.575 1.50 -H9Y N0W C11 H13 125.868 1.50 -H9Y C14 C11 H13 126.557 1.50 -H9Y C10 C14 C11 107.811 2.27 -H9Y C10 C14 C16 126.095 2.24 -H9Y C11 C14 C16 126.095 2.24 -H9Y C0K N0H C0E 118.165 1.50 -H9Y C0K N0H C0P 121.057 1.50 -H9Y C0E N0H C0P 120.778 1.50 -H9Y C0K N0M C0N 126.946 1.50 -H9Y C0K N0M H14 115.970 1.50 -H9Y C0N N0M H14 117.080 1.73 -H9Y C0X N0W C0V 120.968 1.50 -H9Y C0X N0W C11 130.013 1.70 -H9Y C0V N0W C11 109.020 1.50 -H9Y C04 O0A C0C 118.460 2.55 -H9Y C0D O0B C05 117.255 1.53 +H9Y C14 C16 N19 180.000 3.00 +H9Y C01 C00 C05 118.403 1.50 +H9Y C01 C00 H1 121.401 1.50 +H9Y C05 C00 H1 120.197 1.50 +H9Y F07 C01 C00 117.861 1.50 +H9Y F07 C01 C02 118.571 1.50 +H9Y C00 C01 C02 123.568 1.50 +H9Y C01 C02 C03 118.620 1.50 +H9Y C01 C02 H2 120.734 1.50 +H9Y C03 C02 H2 120.646 1.50 +H9Y C02 C03 C04 119.987 1.50 +H9Y C02 C03 H3 120.071 1.50 +H9Y C04 C03 H3 119.942 1.50 +H9Y C05 C04 C03 119.711 1.50 +H9Y C05 C04 O0A 121.100 3.00 +H9Y C03 C04 O0A 119.189 3.00 +H9Y C00 C05 O0B 122.617 3.00 +H9Y C00 C05 C04 119.711 1.50 +H9Y O0B C05 C04 117.672 3.00 +H9Y C0Z C0C O0A 120.139 3.00 +H9Y C0Z C0C C0V 119.656 1.50 +H9Y O0A C0C C0V 120.205 3.00 +H9Y C0E C0D O0B 106.136 1.50 +H9Y C0E C0D H4 110.465 1.50 +H9Y C0E C0D H5 110.465 1.50 +H9Y O0B C0D H4 109.849 1.50 +H9Y O0B C0D H5 109.849 1.50 +H9Y H4 C0D H5 108.657 1.50 +H9Y C0D C0E N0H 112.456 2.03 +H9Y C0D C0E H6 109.172 1.50 +H9Y C0D C0E H7 109.172 1.50 +H9Y N0H C0E H6 108.972 1.50 +H9Y N0H C0E H7 108.972 1.50 +H9Y H6 C0E H7 107.892 1.50 +H9Y O0Q C0K N0M 122.243 1.50 +H9Y O0Q C0K N0H 122.959 1.50 +H9Y N0M C0K N0H 114.799 1.50 +H9Y N0M C0N O0S 119.668 1.50 +H9Y N0M C0N C0O 114.496 1.50 +H9Y O0S C0N C0O 125.836 1.50 +H9Y C0N C0O C0P 119.994 1.50 +H9Y C0N C0O H8 119.928 1.50 +H9Y C0P C0O H8 120.078 1.50 +H9Y N0H C0P C0O 122.741 1.50 +H9Y N0H C0P H9 118.629 1.50 +H9Y C0O C0P H9 118.630 1.50 +H9Y C0C C0V N0W 120.233 1.50 +H9Y C0C C0V C10 131.870 2.96 +H9Y N0W C0V C10 107.897 1.50 +H9Y C0Y C0X N0W 119.400 3.00 +H9Y C0Y C0X H10 120.377 1.50 +H9Y N0W C0X H10 120.222 3.00 +H9Y F13 C0Y C0Z 119.852 3.00 +H9Y F13 C0Y C0X 120.383 3.00 +H9Y C0Z C0Y C0X 119.765 1.50 +H9Y C0Y C0Z C0C 119.824 2.76 +H9Y C0Y C0Z H11 120.500 1.50 +H9Y C0C C0Z H11 119.677 2.02 +H9Y C0V C10 C14 107.925 1.50 +H9Y C0V C10 H12 126.220 1.50 +H9Y C14 C10 H12 125.855 1.50 +H9Y N0W C11 C14 108.399 2.19 +H9Y N0W C11 H13 126.784 1.50 +H9Y C14 C11 H13 124.817 1.50 +H9Y C10 C14 C11 107.457 1.50 +H9Y C10 C14 C16 126.271 3.00 +H9Y C11 C14 C16 126.271 3.00 +H9Y C0K N0H C0E 118.246 1.50 +H9Y C0K N0H C0P 121.008 1.50 +H9Y C0E N0H C0P 120.745 1.50 +H9Y C0K N0M C0N 126.957 1.50 +H9Y C0K N0M H14 115.864 2.73 +H9Y C0N N0M H14 117.183 3.00 +H9Y C0X N0W C0V 121.123 1.50 +H9Y C0X N0W C11 130.556 1.99 +H9Y C0V N0W C11 108.321 1.50 +H9Y C04 O0A C0C 119.899 3.00 +H9Y C0D O0B C05 117.353 2.02 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -219,99 +271,140 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -H9Y sp2_sp3_2 C0K N0H C0E C0D -90.000 10.0 6 -H9Y const_76 O0Q C0K N0H C0E 0.000 10.0 2 -H9Y const_43 O0Q C0K N0M C0N 180.000 10.0 2 -H9Y const_51 O0S C0N C0O C0P 180.000 10.0 2 -H9Y const_47 O0S C0N N0M C0K 180.000 10.0 2 -H9Y const_53 C0N C0O C0P N0H 0.000 10.0 2 -H9Y const_58 C0O C0P N0H C0E 180.000 10.0 2 -H9Y const_87 C0C C0V C10 C14 180.000 10.0 2 -H9Y const_37 C0C C0V N0W C0X 0.000 10.0 2 -H9Y const_30 N0W C0X C0Y F13 180.000 10.0 2 -H9Y const_33 C0Y C0X N0W C0V 0.000 10.0 2 -H9Y const_27 F13 C0Y C0Z C0C 180.000 10.0 2 -H9Y const_70 C0V C10 C14 C16 180.000 10.0 2 -H9Y other_tor_1 N19 C16 C14 C10 90.000 10.0 1 -H9Y const_66 N0W C11 C14 C16 180.000 10.0 2 -H9Y const_62 C14 C11 N0W C0X 180.000 10.0 2 -H9Y const_sp2_sp2_2 C05 C00 C01 F07 180.000 5.0 2 -H9Y const_78 C01 C00 C05 O0B 180.000 10.0 2 -H9Y const_sp2_sp2_7 F07 C01 C02 C03 180.000 5.0 2 -H9Y const_sp2_sp2_9 C01 C02 C03 C04 0.000 5.0 2 -H9Y const_14 C02 C03 C04 O0A 180.000 10.0 2 -H9Y sp2_sp2_3 C05 C04 O0A C0C 180.000 5.0 2 -H9Y const_20 O0A C04 C05 O0B 0.000 10.0 2 -H9Y sp2_sp2_1 C00 C05 O0B C0D 180.000 5.0 2 -H9Y const_83 O0A C0C C0V N0W 180.000 10.0 2 -H9Y const_23 O0A C0C C0Z C0Y 180.000 10.0 2 -H9Y sp2_sp2_5 C0Z C0C O0A C04 180.000 5.0 2 -H9Y sp3_sp3_1 O0B C0D C0E N0H 180.000 10.0 3 -H9Y sp3_sp3_10 C0E C0D O0B C05 180.000 10.0 3 +H9Y sp2_sp3_1 C0K N0H C0E C0D -90.000 20.0 6 +H9Y const_0 O0Q C0K N0H C0E 0.000 0.0 1 +H9Y const_1 O0Q C0K N0M C0N 180.000 0.0 1 +H9Y const_2 O0S C0N C0O C0P 180.000 0.0 1 +H9Y const_3 O0S C0N N0M C0K 180.000 0.0 1 +H9Y const_4 C0N C0O C0P N0H 0.000 0.0 1 +H9Y const_5 C0O C0P N0H C0E 180.000 0.0 1 +H9Y const_6 C0C C0V C10 C14 180.000 0.0 1 +H9Y const_7 C0C C0V N0W C0X 0.000 0.0 1 +H9Y sp2_sp2_1 N0W C0X C0Y F13 180.000 5.0 1 +H9Y sp2_sp2_2 C0Y C0X N0W C0V 0.000 5.0 1 +H9Y sp2_sp2_3 F13 C0Y C0Z C0C 180.000 5.0 1 +H9Y const_8 C0V C10 C14 C16 180.000 0.0 1 +H9Y const_9 N0W C11 C14 C16 180.000 0.0 1 +H9Y const_10 C14 C11 N0W C0X 180.000 0.0 1 +H9Y const_11 C05 C00 C01 F07 180.000 0.0 1 +H9Y const_12 C01 C00 C05 O0B 180.000 0.0 1 +H9Y const_13 F07 C01 C02 C03 180.000 0.0 1 +H9Y const_14 C01 C02 C03 C04 0.000 0.0 1 +H9Y const_15 C02 C03 C04 O0A 180.000 0.0 1 +H9Y sp2_sp2_4 C05 C04 O0A C0C 180.000 5.0 2 +H9Y const_16 O0A C04 C05 O0B 0.000 0.0 1 +H9Y sp2_sp2_5 C00 C05 O0B C0D 180.000 5.0 2 +H9Y sp2_sp2_6 O0A C0C C0V N0W 180.000 5.0 1 +H9Y sp2_sp2_7 O0A C0C C0Z C0Y 180.000 5.0 1 +H9Y sp2_sp2_8 C0Z C0C O0A C04 180.000 5.0 2 +H9Y sp3_sp3_1 O0B C0D C0E N0H 180.000 10.0 3 +H9Y sp2_sp3_2 C0E C0D O0B C05 180.000 20.0 3 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -H9Y plan-1 C0C 0.020 -H9Y plan-1 C0V 0.020 -H9Y plan-1 C0X 0.020 -H9Y plan-1 C0Y 0.020 -H9Y plan-1 C0Z 0.020 -H9Y plan-1 C10 0.020 -H9Y plan-1 C11 0.020 -H9Y plan-1 C14 0.020 -H9Y plan-1 C16 0.020 -H9Y plan-1 F13 0.020 -H9Y plan-1 H10 0.020 -H9Y plan-1 H11 0.020 -H9Y plan-1 H12 0.020 -H9Y plan-1 H13 0.020 -H9Y plan-1 N0W 0.020 -H9Y plan-1 O0A 0.020 -H9Y plan-2 C0E 0.020 -H9Y plan-2 C0K 0.020 -H9Y plan-2 C0N 0.020 -H9Y plan-2 C0O 0.020 -H9Y plan-2 C0P 0.020 -H9Y plan-2 H14 0.020 -H9Y plan-2 H8 0.020 -H9Y plan-2 H9 0.020 -H9Y plan-2 N0H 0.020 -H9Y plan-2 N0M 0.020 -H9Y plan-2 O0Q 0.020 -H9Y plan-2 O0S 0.020 -H9Y plan-3 C00 0.020 -H9Y plan-3 C01 0.020 -H9Y plan-3 C02 0.020 -H9Y plan-3 C03 0.020 -H9Y plan-3 C04 0.020 -H9Y plan-3 C05 0.020 -H9Y plan-3 F07 0.020 -H9Y plan-3 H1 0.020 -H9Y plan-3 H2 0.020 -H9Y plan-3 H3 0.020 -H9Y plan-3 O0A 0.020 -H9Y plan-3 O0B 0.020 +H9Y plan-1 C0E 0.020 +H9Y plan-1 C0K 0.020 +H9Y plan-1 C0N 0.020 +H9Y plan-1 C0O 0.020 +H9Y plan-1 C0P 0.020 +H9Y plan-1 H14 0.020 +H9Y plan-1 H8 0.020 +H9Y plan-1 H9 0.020 +H9Y plan-1 N0H 0.020 +H9Y plan-1 N0M 0.020 +H9Y plan-1 O0Q 0.020 +H9Y plan-1 O0S 0.020 +H9Y plan-2 C0C 0.020 +H9Y plan-2 C0V 0.020 +H9Y plan-2 C0X 0.020 +H9Y plan-2 C10 0.020 +H9Y plan-2 C11 0.020 +H9Y plan-2 C14 0.020 +H9Y plan-2 C16 0.020 +H9Y plan-2 H12 0.020 +H9Y plan-2 H13 0.020 +H9Y plan-2 N0W 0.020 +H9Y plan-3 C00 0.020 +H9Y plan-3 C01 0.020 +H9Y plan-3 C02 0.020 +H9Y plan-3 C03 0.020 +H9Y plan-3 C04 0.020 +H9Y plan-3 C05 0.020 +H9Y plan-3 F07 0.020 +H9Y plan-3 H1 0.020 +H9Y plan-3 H2 0.020 +H9Y plan-3 H3 0.020 +H9Y plan-3 O0A 0.020 +H9Y plan-3 O0B 0.020 +H9Y plan-4 C0C 0.020 +H9Y plan-4 C0V 0.020 +H9Y plan-4 C0Z 0.020 +H9Y plan-4 O0A 0.020 +H9Y plan-5 C0X 0.020 +H9Y plan-5 C0Y 0.020 +H9Y plan-5 H10 0.020 +H9Y plan-5 N0W 0.020 +H9Y plan-6 C0X 0.020 +H9Y plan-6 C0Y 0.020 +H9Y plan-6 C0Z 0.020 +H9Y plan-6 F13 0.020 +H9Y plan-7 C0C 0.020 +H9Y plan-7 C0Y 0.020 +H9Y plan-7 C0Z 0.020 +H9Y plan-7 H11 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +H9Y ring-1 C0K YES +H9Y ring-1 C0N YES +H9Y ring-1 C0O YES +H9Y ring-1 C0P YES +H9Y ring-1 N0H YES +H9Y ring-1 N0M YES +H9Y ring-2 C0C NO +H9Y ring-2 C0V NO +H9Y ring-2 C0X NO +H9Y ring-2 C0Y NO +H9Y ring-2 C0Z NO +H9Y ring-2 N0W NO +H9Y ring-3 C0V YES +H9Y ring-3 C10 YES +H9Y ring-3 C11 YES +H9Y ring-3 C14 YES +H9Y ring-3 N0W YES +H9Y ring-4 C00 YES +H9Y ring-4 C01 YES +H9Y ring-4 C02 YES +H9Y ring-4 C03 YES +H9Y ring-4 C04 YES +H9Y ring-4 C05 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -H9Y SMILES ACDLabs 12.01 N#Cc2cc1c(cc(cn1c2)F)Oc3ccc(cc3OCCN4C(NC(=O)C=C4)=O)F -H9Y InChI InChI 1.03 InChI=1S/C21H14F2N4O4/c22-14-1-2-17(19(8-14)30-6-5-26-4-3-20(28)25-21(26)29)31-18-9-15(23)12-27-11-13(10-24)7-16(18)27/h1-4,7-9,11-12H,5-6H2,(H,25,28,29) -H9Y InChIKey InChI 1.03 ZZRRYEXYIVBDNM-UHFFFAOYSA-N -H9Y SMILES_CANONICAL CACTVS 3.385 Fc1ccc(Oc2cc(F)cn3cc(cc23)C#N)c(OCCN4C=CC(=O)NC4=O)c1 -H9Y SMILES CACTVS 3.385 Fc1ccc(Oc2cc(F)cn3cc(cc23)C#N)c(OCCN4C=CC(=O)NC4=O)c1 -H9Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc(c(cc1F)OCCN2C=CC(=O)NC2=O)Oc3cc(cn4c3cc(c4)C#N)F -H9Y SMILES "OpenEye OEToolkits" 2.0.6 c1cc(c(cc1F)OCCN2C=CC(=O)NC2=O)Oc3cc(cn4c3cc(c4)C#N)F +H9Y SMILES ACDLabs 12.01 "N#Cc2cc1c(cc(cn1c2)F)Oc3ccc(cc3OCCN4C(NC(=O)C=C4)=O)F" +H9Y InChI InChI 1.03 "InChI=1S/C21H14F2N4O4/c22-14-1-2-17(19(8-14)30-6-5-26-4-3-20(28)25-21(26)29)31-18-9-15(23)12-27-11-13(10-24)7-16(18)27/h1-4,7-9,11-12H,5-6H2,(H,25,28,29)" +H9Y InChIKey InChI 1.03 ZZRRYEXYIVBDNM-UHFFFAOYSA-N +H9Y SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(Oc2cc(F)cn3cc(cc23)C#N)c(OCCN4C=CC(=O)NC4=O)c1" +H9Y SMILES CACTVS 3.385 "Fc1ccc(Oc2cc(F)cn3cc(cc23)C#N)c(OCCN4C=CC(=O)NC4=O)c1" +H9Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1F)OCCN2C=CC(=O)NC2=O)Oc3cc(cn4c3cc(c4)C#N)F" +H9Y SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1F)OCCN2C=CC(=O)NC2=O)Oc3cc(cn4c3cc(c4)C#N)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -H9Y acedrg 243 "dictionary generator" -H9Y acedrg_database 11 "data source" -H9Y rdkit 2017.03.2 "Chemoinformatics tool" -H9Y refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H9Y acedrg 326 "dictionary generator" +H9Y acedrg_database 12 "data source" +H9Y rdkit 2023.03.3 "Chemoinformatics tool" +H9Y servalcat 0.4.120 'optimization tool' diff --git a/h/HDJ.cif b/h/HDJ.cif index b33891492..0a284358e 100644 --- a/h/HDJ.cif +++ b/h/HDJ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,107 +7,152 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HDJ HDJ "(2R,3S,4R)-3-(2',6'-difluoro-4'-methyl[1,1'-biphenyl]-4-yl)-4-(fluoromethyl)azetidine-2-carbonitrile" NON-POLYMER 38 23 . -# +HDJ HDJ "(2R,3S,4R)-3-(2',6'-difluoro-4'-methyl[1,1'-biphenyl]-4-yl)-4-(fluoromethyl)azetidine-2-carbonitrile" NON-POLYMER 38 23 . + data_comp_HDJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HDJ C11 C CR16 0 61.720 -10.337 22.044 -HDJ C12 C CR6 0 63.059 -10.296 22.384 -HDJ C13 C CH1 0 69.628 -10.871 23.149 -HDJ C14 C CH1 0 70.033 -10.193 24.499 -HDJ C16 C CH2 0 69.128 -9.157 25.142 -HDJ C17 C CSP 0 71.612 -10.493 21.556 -HDJ C1 C CR16 0 67.229 -11.464 23.597 -HDJ C10 C CR6 0 61.296 -11.120 20.979 -HDJ C15 C CH1 0 70.626 -9.884 22.464 -HDJ C2 C CR6 0 68.174 -10.892 22.749 -HDJ C3 C CR16 0 67.726 -10.380 21.533 -HDJ C35 C CH3 0 59.835 -11.167 20.604 -HDJ C4 C CR16 0 66.395 -10.421 21.192 -HDJ C5 C CR6 0 65.447 -10.984 22.045 -HDJ C6 C CR16 0 65.898 -11.504 23.258 -HDJ C7 C CR6 0 64.008 -11.030 21.675 -HDJ C8 C CR6 0 63.565 -11.811 20.610 -HDJ C9 C CR16 0 62.228 -11.858 20.262 -HDJ F1 F F 0 63.440 -9.523 23.428 -HDJ F2 F F 0 64.447 -12.543 19.891 -HDJ F3 F F 0 68.806 -8.188 24.292 -HDJ N1 N NT1 0 71.219 -9.632 23.795 -HDJ N2 N NSP 0 72.403 -11.011 20.902 -HDJ H1 H H 0 61.072 -9.827 22.538 -HDJ H2 H H 0 69.976 -11.790 23.118 -HDJ H3 H H 0 70.278 -10.894 25.170 -HDJ H4 H H 0 69.586 -8.768 25.907 -HDJ H5 H H 0 68.315 -9.593 25.451 -HDJ H6 H H 0 67.507 -11.823 24.430 -HDJ H7 H H 0 70.209 -9.083 22.072 -HDJ H8 H H 0 68.344 -9.991 20.930 -HDJ H9 H H 0 59.291 -11.111 21.407 -HDJ H10 H H 0 59.644 -12.000 20.143 -HDJ H11 H H 0 59.624 -10.420 20.020 -HDJ H12 H H 0 66.119 -10.062 20.364 -HDJ H13 H H 0 65.280 -11.891 23.855 -HDJ H14 H H 0 61.930 -12.399 19.525 -HDJ H15 H H 0 71.488 -8.826 23.994 +HDJ C11 C1 C CR16 0 3.391 -2.984 -0.047 +HDJ C12 C2 C CR6 0 2.227 -2.251 -0.045 +HDJ C13 C3 C CH1 0 -2.851 2.124 0.371 +HDJ C14 C4 C CH1 0 -4.121 1.500 1.057 +HDJ C16 C5 C CH2 0 -4.071 0.118 1.694 +HDJ C17 C6 C CSP 0 -4.137 3.825 -1.083 +HDJ C1 C7 C CR16 0 -0.524 1.604 1.075 +HDJ C10 C8 C CR6 0 4.618 -2.337 0.056 +HDJ C15 C9 C CH1 0 -3.781 2.414 -0.863 +HDJ C2 C10 C CR6 0 -1.579 1.315 0.219 +HDJ C3 C11 C CR16 0 -1.372 0.295 -0.706 +HDJ C35 C12 C CH3 0 5.913 -3.120 0.055 +HDJ C4 C13 C CR16 0 -0.185 -0.399 -0.759 +HDJ C5 C14 C CR6 0 0.895 -0.077 0.060 +HDJ C6 C15 C CR16 0 0.666 0.915 1.012 +HDJ C7 C16 C CR6 0 2.176 -0.853 0.015 +HDJ C8 C17 C CR6 0 3.434 -0.260 0.174 +HDJ C9 C18 C CR16 0 4.623 -0.950 0.153 +HDJ F1 F1 F F 0 1.071 -2.954 -0.141 +HDJ F2 F2 F F 0 3.521 1.092 0.243 +HDJ F3 F3 F F 0 -4.043 -0.841 0.775 +HDJ N1 N1 N N31 0 -4.856 1.607 -0.240 +HDJ N2 N2 N NSP 0 -4.411 4.914 -1.253 +HDJ H1 H1 H H 0 3.358 -3.932 -0.115 +HDJ H2 H2 H H 0 -2.637 3.000 0.804 +HDJ H3 H3 H H 0 -4.477 2.122 1.732 +HDJ H4 H4 H H 0 -3.275 0.053 2.250 +HDJ H5 H5 H H 0 -4.856 0.000 2.256 +HDJ H6 H6 H H 0 -0.623 2.283 1.712 +HDJ H7 H7 H H 0 -3.448 1.995 -1.692 +HDJ H8 H8 H H 0 -2.058 0.064 -1.300 +HDJ H9 H9 H H 0 5.755 -4.021 0.386 +HDJ H10 H10 H H 0 6.564 -2.680 0.628 +HDJ H11 H11 H H 0 6.264 -3.168 -0.850 +HDJ H12 H12 H H 0 -0.082 -1.068 -1.415 +HDJ H13 H13 H H 0 1.356 1.150 1.610 +HDJ H14 H14 H H 0 5.448 -0.482 0.223 +HDJ H15 H15 H H 0 -5.049 0.869 -0.653 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HDJ C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|H<1>,2|C<3>} +HDJ C12 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(F){1|C<4>,1|F<1>,3|C<3>} +HDJ C13 C[4](C[6a]C[6a]2)(C[4]N[4]CH)2(H){2|C<3>,3|H<1>} +HDJ C14 C[4](C[4]C[6a]C[4]H)(N[4]C[4]H)(CFHH)(H){1|C<2>,1|H<1>,2|C<3>} +HDJ C16 C(C[4]C[4]N[4]H)(F)(H)2 +HDJ C17 C(C[4]C[4]N[4]H)(N) +HDJ C1 C[6a](C[6a]C[6a]C[4])(C[6a]C[6a]H)(H){2|C<3>,2|C<4>,2|H<1>} +HDJ C10 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,2|F<1>} +HDJ C15 C[4](C[4]C[6a]C[4]H)(N[4]C[4]H)(CN)(H){1|C<4>,1|H<1>,2|C<3>} +HDJ C2 C[6a](C[6a]C[6a]H)2(C[4]C[4]2H){1|C<2>,1|C<3>,1|C<4>,1|N<3>,4|H<1>} +HDJ C3 C[6a](C[6a]C[6a]C[4])(C[6a]C[6a]H)(H){2|C<3>,2|C<4>,2|H<1>} +HDJ C35 C(C[6a]C[6a]2)(H)3 +HDJ C4 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +HDJ C5 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{2|F<1>,2|H<1>,3|C<3>} +HDJ C6 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +HDJ C7 C[6a](C[6a]C[6a]2)(C[6a]C[6a]F)2{3|C<3>,4|H<1>} +HDJ C8 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(F){1|C<4>,1|F<1>,3|C<3>} +HDJ C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|H<1>,2|C<3>} +HDJ F1 F(C[6a]C[6a]2) +HDJ F2 F(C[6a]C[6a]2) +HDJ F3 F(CC[4]HH) +HDJ N1 N[4](C[4]C[4]CH)2(H){1|C<3>,1|H<1>} +HDJ N2 N(CC[4]) +HDJ H1 H(C[6a]C[6a]2) +HDJ H2 H(C[4]C[6a]C[4]2) +HDJ H3 H(C[4]C[4]N[4]C) +HDJ H4 H(CC[4]FH) +HDJ H5 H(CC[4]FH) +HDJ H6 H(C[6a]C[6a]2) +HDJ H7 H(C[4]C[4]N[4]C) +HDJ H8 H(C[6a]C[6a]2) +HDJ H9 H(CC[6a]HH) +HDJ H10 H(CC[6a]HH) +HDJ H11 H(CC[6a]HH) +HDJ H12 H(C[6a]C[6a]2) +HDJ H13 H(C[6a]C[6a]2) +HDJ H14 H(C[6a]C[6a]2) +HDJ H15 H(N[4]C[4]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HDJ C8 F2 SINGLE n 1.353 0.0112 1.353 0.0112 -HDJ C8 C9 DOUBLE y 1.378 0.0100 1.378 0.0100 -HDJ C10 C9 SINGLE y 1.385 0.0107 1.385 0.0107 -HDJ C7 C8 SINGLE y 1.388 0.0100 1.388 0.0100 -HDJ C10 C35 SINGLE n 1.509 0.0144 1.509 0.0144 -HDJ C17 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -HDJ C11 C10 DOUBLE y 1.385 0.0107 1.385 0.0107 -HDJ C3 C4 DOUBLE y 1.371 0.0100 1.371 0.0100 -HDJ C4 C5 SINGLE y 1.392 0.0100 1.392 0.0100 -HDJ C17 C15 SINGLE n 1.472 0.0100 1.472 0.0100 -HDJ C2 C3 SINGLE y 1.388 0.0100 1.388 0.0100 -HDJ C5 C7 SINGLE n 1.485 0.0130 1.485 0.0130 -HDJ C12 C7 DOUBLE y 1.388 0.0100 1.388 0.0100 -HDJ C5 C6 DOUBLE y 1.392 0.0100 1.392 0.0100 -HDJ C11 C12 SINGLE y 1.378 0.0100 1.378 0.0100 -HDJ C13 C15 SINGLE n 1.561 0.0181 1.561 0.0181 -HDJ C15 N1 SINGLE n 1.476 0.0126 1.476 0.0126 -HDJ C12 F1 SINGLE n 1.353 0.0112 1.353 0.0112 -HDJ C13 C2 SINGLE n 1.505 0.0100 1.505 0.0100 -HDJ C1 C2 DOUBLE y 1.388 0.0100 1.388 0.0100 -HDJ C13 C14 SINGLE n 1.563 0.0100 1.563 0.0100 -HDJ C1 C6 SINGLE y 1.371 0.0100 1.371 0.0100 -HDJ C14 N1 SINGLE n 1.486 0.0108 1.486 0.0108 -HDJ C16 F3 SINGLE n 1.328 0.0139 1.328 0.0139 -HDJ C14 C16 SINGLE n 1.516 0.0110 1.516 0.0110 -HDJ C11 H1 SINGLE n 1.082 0.0130 0.961 0.0200 -HDJ C13 H2 SINGLE n 1.089 0.0100 0.983 0.0200 -HDJ C14 H3 SINGLE n 1.089 0.0100 1.001 0.0100 -HDJ C16 H4 SINGLE n 1.089 0.0100 0.973 0.0148 -HDJ C16 H5 SINGLE n 1.089 0.0100 0.973 0.0148 -HDJ C1 H6 SINGLE n 1.082 0.0130 0.948 0.0200 -HDJ C15 H7 SINGLE n 1.089 0.0100 0.984 0.0122 -HDJ C3 H8 SINGLE n 1.082 0.0130 0.948 0.0200 -HDJ C35 H9 SINGLE n 1.089 0.0100 0.971 0.0135 -HDJ C35 H10 SINGLE n 1.089 0.0100 0.971 0.0135 -HDJ C35 H11 SINGLE n 1.089 0.0100 0.971 0.0135 -HDJ C4 H12 SINGLE n 1.082 0.0130 0.943 0.0170 -HDJ C6 H13 SINGLE n 1.082 0.0130 0.943 0.0170 -HDJ C9 H14 SINGLE n 1.082 0.0130 0.961 0.0200 -HDJ N1 H15 SINGLE n 1.036 0.0160 0.873 0.0200 +HDJ C8 F2 SINGLE n 1.356 0.0143 1.356 0.0143 +HDJ C8 C9 DOUBLE y 1.375 0.0100 1.375 0.0100 +HDJ C10 C9 SINGLE y 1.394 0.0100 1.394 0.0100 +HDJ C7 C8 SINGLE y 1.391 0.0100 1.391 0.0100 +HDJ C10 C35 SINGLE n 1.508 0.0181 1.508 0.0181 +HDJ C17 N2 TRIPLE n 1.136 0.0200 1.136 0.0200 +HDJ C11 C10 DOUBLE y 1.394 0.0100 1.394 0.0100 +HDJ C3 C4 DOUBLE y 1.376 0.0100 1.376 0.0100 +HDJ C4 C5 SINGLE y 1.390 0.0119 1.390 0.0119 +HDJ C17 C15 SINGLE n 1.467 0.0149 1.467 0.0149 +HDJ C2 C3 SINGLE y 1.387 0.0105 1.387 0.0105 +HDJ C5 C7 SINGLE n 1.488 0.0100 1.488 0.0100 +HDJ C12 C7 DOUBLE y 1.391 0.0100 1.391 0.0100 +HDJ C5 C6 DOUBLE y 1.390 0.0119 1.390 0.0119 +HDJ C11 C12 SINGLE y 1.375 0.0100 1.375 0.0100 +HDJ C13 C15 SINGLE n 1.564 0.0100 1.564 0.0100 +HDJ C15 N1 SINGLE n 1.480 0.0123 1.480 0.0123 +HDJ C12 F1 SINGLE n 1.356 0.0143 1.356 0.0143 +HDJ C13 C2 SINGLE n 1.503 0.0100 1.503 0.0100 +HDJ C1 C2 DOUBLE y 1.387 0.0105 1.387 0.0105 +HDJ C13 C14 SINGLE n 1.562 0.0100 1.562 0.0100 +HDJ C1 C6 SINGLE y 1.376 0.0100 1.376 0.0100 +HDJ C14 N1 SINGLE n 1.488 0.0120 1.488 0.0120 +HDJ C16 F3 SINGLE n 1.328 0.0195 1.328 0.0195 +HDJ C14 C16 SINGLE n 1.516 0.0100 1.516 0.0100 +HDJ C11 H1 SINGLE n 1.085 0.0150 0.951 0.0200 +HDJ C13 H2 SINGLE n 1.092 0.0100 1.000 0.0100 +HDJ C14 H3 SINGLE n 1.092 0.0100 0.981 0.0200 +HDJ C16 H4 SINGLE n 1.092 0.0100 0.973 0.0153 +HDJ C16 H5 SINGLE n 1.092 0.0100 0.973 0.0153 +HDJ C1 H6 SINGLE n 1.085 0.0150 0.937 0.0200 +HDJ C15 H7 SINGLE n 1.092 0.0100 0.988 0.0200 +HDJ C3 H8 SINGLE n 1.085 0.0150 0.937 0.0200 +HDJ C35 H9 SINGLE n 1.092 0.0100 0.972 0.0144 +HDJ C35 H10 SINGLE n 1.092 0.0100 0.972 0.0144 +HDJ C35 H11 SINGLE n 1.092 0.0100 0.972 0.0144 +HDJ C4 H12 SINGLE n 1.085 0.0150 0.944 0.0150 +HDJ C6 H13 SINGLE n 1.085 0.0150 0.944 0.0150 +HDJ C9 H14 SINGLE n 1.085 0.0150 0.951 0.0200 +HDJ N1 H15 SINGLE n 1.018 0.0520 0.859 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -116,76 +160,77 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HDJ C10 C11 C12 120.121 1.50 -HDJ C10 C11 H1 119.119 1.50 -HDJ C12 C11 H1 120.759 1.50 -HDJ C7 C12 C11 121.205 1.50 -HDJ C7 C12 F1 119.989 1.50 -HDJ C11 C12 F1 118.806 1.50 -HDJ C15 C13 C2 118.083 2.39 -HDJ C15 C13 C14 89.015 2.00 -HDJ C15 C13 H2 112.606 2.54 -HDJ C2 C13 C14 118.515 2.01 -HDJ C2 C13 H2 109.575 1.50 -HDJ C14 C13 H2 110.634 1.50 -HDJ C13 C14 N1 88.172 1.93 -HDJ C13 C14 C16 116.215 3.00 -HDJ C13 C14 H3 109.707 1.50 -HDJ N1 C14 C16 114.961 2.25 -HDJ N1 C14 H3 112.591 1.79 -HDJ C16 C14 H3 109.437 3.00 -HDJ F3 C16 C14 111.798 1.50 -HDJ F3 C16 H4 109.569 1.50 -HDJ F3 C16 H5 109.569 1.50 -HDJ C14 C16 H4 109.525 1.50 -HDJ C14 C16 H5 109.525 1.50 -HDJ H4 C16 H5 109.401 1.50 -HDJ N2 C17 C15 177.399 1.50 -HDJ C2 C1 C6 121.003 1.50 -HDJ C2 C1 H6 119.550 1.50 -HDJ C6 C1 H6 119.447 1.50 -HDJ C9 C10 C35 120.228 1.50 -HDJ C9 C10 C11 119.545 1.50 -HDJ C35 C10 C11 120.228 1.50 -HDJ C17 C15 C13 114.276 3.00 -HDJ C17 C15 N1 109.471 3.00 -HDJ C17 C15 H7 109.471 3.00 -HDJ C13 C15 N1 88.172 1.93 -HDJ C13 C15 H7 112.606 2.54 -HDJ N1 C15 H7 112.591 1.79 -HDJ C3 C2 C13 121.043 1.99 -HDJ C3 C2 C1 117.913 1.50 -HDJ C13 C2 C1 121.043 1.99 -HDJ C4 C3 C2 121.003 1.50 -HDJ C4 C3 H8 119.447 1.50 -HDJ C2 C3 H8 119.550 1.50 -HDJ C10 C35 H9 109.567 1.50 -HDJ C10 C35 H10 109.567 1.50 -HDJ C10 C35 H11 109.567 1.50 -HDJ H9 C35 H10 109.348 1.50 -HDJ H9 C35 H11 109.348 1.50 -HDJ H10 C35 H11 109.348 1.50 -HDJ C3 C4 C5 121.199 1.50 -HDJ C3 C4 H12 119.368 1.50 -HDJ C5 C4 H12 119.433 1.50 -HDJ C4 C5 C7 121.159 1.53 -HDJ C4 C5 C6 117.683 1.50 -HDJ C7 C5 C6 121.159 1.53 -HDJ C5 C6 C1 121.199 1.50 -HDJ C5 C6 H13 119.433 1.50 -HDJ C1 C6 H13 119.368 1.50 -HDJ C8 C7 C5 121.099 2.09 -HDJ C8 C7 C12 117.803 1.50 -HDJ C5 C7 C12 121.099 2.09 -HDJ F2 C8 C9 118.806 1.50 -HDJ F2 C8 C7 119.989 1.50 -HDJ C9 C8 C7 121.205 1.50 -HDJ C8 C9 C10 120.121 1.50 -HDJ C8 C9 H14 120.759 1.50 -HDJ C10 C9 H14 119.119 1.50 -HDJ C15 N1 C14 91.745 1.91 -HDJ C15 N1 H15 119.076 3.00 -HDJ C14 N1 H15 119.076 3.00 +HDJ C10 C11 C12 119.890 1.50 +HDJ C10 C11 H1 119.950 1.50 +HDJ C12 C11 H1 120.160 1.50 +HDJ C7 C12 C11 123.457 1.50 +HDJ C7 C12 F1 118.527 1.50 +HDJ C11 C12 F1 118.015 1.50 +HDJ C15 C13 C2 117.547 3.00 +HDJ C15 C13 C14 85.175 1.50 +HDJ C15 C13 H2 111.021 2.23 +HDJ C2 C13 C14 118.749 3.00 +HDJ C2 C13 H2 111.096 1.77 +HDJ C14 C13 H2 111.002 1.65 +HDJ C13 C14 N1 88.497 2.77 +HDJ C13 C14 C16 116.068 3.00 +HDJ C13 C14 H3 110.198 1.50 +HDJ N1 C14 C16 114.846 3.00 +HDJ N1 C14 H3 112.836 3.00 +HDJ C16 C14 H3 110.467 3.00 +HDJ F3 C16 C14 112.280 3.00 +HDJ F3 C16 H4 109.695 1.50 +HDJ F3 C16 H5 109.695 1.50 +HDJ C14 C16 H4 109.503 1.50 +HDJ C14 C16 H5 109.503 1.50 +HDJ H4 C16 H5 109.374 1.54 +HDJ N2 C17 C15 180.000 3.00 +HDJ C2 C1 C6 120.917 1.50 +HDJ C2 C1 H6 119.562 1.50 +HDJ C6 C1 H6 119.521 1.50 +HDJ C9 C10 C35 120.375 1.50 +HDJ C9 C10 C11 119.250 1.50 +HDJ C35 C10 C11 120.375 1.50 +HDJ C17 C15 C13 115.060 3.00 +HDJ C17 C15 N1 114.209 2.45 +HDJ C17 C15 H7 112.132 1.81 +HDJ C13 C15 N1 88.497 2.77 +HDJ C13 C15 H7 112.142 1.91 +HDJ N1 C15 H7 112.836 3.00 +HDJ C3 C2 C13 121.100 2.82 +HDJ C3 C2 C1 117.800 1.50 +HDJ C13 C2 C1 121.100 2.82 +HDJ C4 C3 C2 120.917 1.50 +HDJ C4 C3 H8 119.521 1.50 +HDJ C2 C3 H8 119.562 1.50 +HDJ C10 C35 H9 109.565 1.50 +HDJ C10 C35 H10 109.565 1.50 +HDJ C10 C35 H11 109.565 1.50 +HDJ H9 C35 H10 109.334 1.91 +HDJ H9 C35 H11 109.334 1.91 +HDJ H10 C35 H11 109.334 1.91 +HDJ C3 C4 C5 121.369 1.50 +HDJ C3 C4 H12 119.199 1.50 +HDJ C5 C4 H12 119.432 1.50 +HDJ C4 C5 C7 121.186 2.44 +HDJ C4 C5 C6 117.628 1.50 +HDJ C7 C5 C6 121.186 2.44 +HDJ C5 C6 C1 121.369 1.50 +HDJ C5 C6 H13 119.432 1.50 +HDJ C1 C6 H13 119.199 1.50 +HDJ C8 C7 C5 122.972 1.50 +HDJ C8 C7 C12 114.055 3.00 +HDJ C5 C7 C12 122.968 1.50 +HDJ F2 C8 C9 118.015 1.50 +HDJ F2 C8 C7 118.527 1.50 +HDJ C9 C8 C7 123.457 1.50 +HDJ C8 C9 C10 119.890 1.50 +HDJ C8 C9 H14 120.160 1.50 +HDJ C10 C9 H14 119.950 1.50 +HDJ C15 N1 C14 91.554 3.00 +HDJ C15 N1 H15 115.187 3.00 +HDJ C14 N1 H15 115.187 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -196,26 +241,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HDJ const_42 C10 C11 C12 F1 180.000 10.0 2 -HDJ const_sp2_sp2_3 C35 C10 C11 C12 180.000 5.0 2 -HDJ const_29 C2 C3 C4 C5 0.000 10.0 2 -HDJ const_34 C3 C4 C5 C7 180.000 10.0 2 -HDJ const_37 C4 C5 C6 C1 0.000 10.0 2 -HDJ sp2_sp2_1 C4 C5 C7 C8 180.000 5.0 2 -HDJ const_16 C5 C7 C8 F2 0.000 10.0 2 -HDJ const_11 F2 C8 C9 C10 180.000 10.0 2 -HDJ const_19 F1 C12 C7 C8 180.000 10.0 2 -HDJ sp3_sp3_23 C15 C13 C14 C16 -60.000 10.0 3 -HDJ sp3_sp3_5 C2 C13 C15 C17 60.000 10.0 3 -HDJ sp2_sp3_7 C3 C2 C13 C15 150.000 10.0 6 -HDJ sp3_sp3_18 C16 C14 N1 C15 -60.000 10.0 3 -HDJ sp3_sp3_31 C13 C14 C16 F3 180.000 10.0 3 -HDJ const_45 C2 C1 C6 C5 0.000 10.0 2 -HDJ const_21 C6 C1 C2 C3 0.000 10.0 2 -HDJ sp2_sp3_1 C9 C10 C35 H9 150.000 10.0 6 -HDJ const_sp2_sp2_7 C35 C10 C9 C8 180.000 5.0 2 -HDJ sp3_sp3_12 C17 C15 N1 C14 180.000 10.0 3 -HDJ const_27 C13 C2 C3 C4 180.000 10.0 2 +HDJ const_0 C10 C11 C12 F1 180.000 0.0 1 +HDJ const_1 C35 C10 C11 C12 180.000 0.0 1 +HDJ const_2 C2 C3 C4 C5 0.000 0.0 1 +HDJ const_3 C3 C4 C5 C7 180.000 0.0 1 +HDJ const_4 C4 C5 C6 C1 0.000 0.0 1 +HDJ sp2_sp2_1 C4 C5 C7 C8 180.000 5.0 2 +HDJ const_5 C5 C7 C8 F2 0.000 0.0 1 +HDJ const_6 F2 C8 C9 C10 180.000 0.0 1 +HDJ const_7 F1 C12 C7 C8 180.000 0.0 1 +HDJ sp3_sp3_1 C15 C13 C14 C16 -60.000 10.0 3 +HDJ sp3_sp3_2 C2 C13 C15 C17 60.000 10.0 3 +HDJ sp2_sp3_1 C3 C2 C13 C15 150.000 20.0 6 +HDJ sp3_sp3_3 C16 C14 N1 C15 -60.000 10.0 3 +HDJ sp3_sp3_4 C13 C14 C16 F3 180.000 10.0 3 +HDJ const_8 C2 C1 C6 C5 0.000 0.0 1 +HDJ const_9 C6 C1 C2 C3 0.000 0.0 1 +HDJ sp2_sp3_2 C9 C10 C35 H9 150.000 20.0 6 +HDJ const_10 C35 C10 C9 C8 180.000 0.0 1 +HDJ sp3_sp3_5 C17 C15 N1 C14 180.000 10.0 3 +HDJ const_11 C13 C2 C3 C4 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -224,58 +270,83 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -HDJ chir_1 C13 C14 C15 C2 positive -HDJ chir_2 C14 N1 C16 C13 negative -HDJ chir_3 C15 N1 C17 C13 negative -HDJ chir_4 N1 C14 C15 H15 both +HDJ chir_1 C13 C14 C15 C2 positive +HDJ chir_2 C14 N1 C16 C13 negative +HDJ chir_3 C15 N1 C17 C13 negative +HDJ chir_4 N1 C14 C15 H15 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HDJ plan-1 C10 0.020 -HDJ plan-1 C11 0.020 -HDJ plan-1 C12 0.020 -HDJ plan-1 C35 0.020 -HDJ plan-1 C5 0.020 -HDJ plan-1 C7 0.020 -HDJ plan-1 C8 0.020 -HDJ plan-1 C9 0.020 -HDJ plan-1 F1 0.020 -HDJ plan-1 F2 0.020 -HDJ plan-1 H1 0.020 -HDJ plan-1 H14 0.020 -HDJ plan-2 C1 0.020 -HDJ plan-2 C13 0.020 -HDJ plan-2 C2 0.020 -HDJ plan-2 C3 0.020 -HDJ plan-2 C4 0.020 -HDJ plan-2 C5 0.020 -HDJ plan-2 C6 0.020 -HDJ plan-2 C7 0.020 -HDJ plan-2 H12 0.020 -HDJ plan-2 H13 0.020 -HDJ plan-2 H6 0.020 -HDJ plan-2 H8 0.020 +HDJ plan-1 C10 0.020 +HDJ plan-1 C11 0.020 +HDJ plan-1 C12 0.020 +HDJ plan-1 C35 0.020 +HDJ plan-1 C5 0.020 +HDJ plan-1 C7 0.020 +HDJ plan-1 C8 0.020 +HDJ plan-1 C9 0.020 +HDJ plan-1 F1 0.020 +HDJ plan-1 F2 0.020 +HDJ plan-1 H1 0.020 +HDJ plan-1 H14 0.020 +HDJ plan-2 C1 0.020 +HDJ plan-2 C13 0.020 +HDJ plan-2 C2 0.020 +HDJ plan-2 C3 0.020 +HDJ plan-2 C4 0.020 +HDJ plan-2 C5 0.020 +HDJ plan-2 C6 0.020 +HDJ plan-2 C7 0.020 +HDJ plan-2 H12 0.020 +HDJ plan-2 H13 0.020 +HDJ plan-2 H6 0.020 +HDJ plan-2 H8 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HDJ ring-1 C11 YES +HDJ ring-1 C12 YES +HDJ ring-1 C10 YES +HDJ ring-1 C7 YES +HDJ ring-1 C8 YES +HDJ ring-1 C9 YES +HDJ ring-2 C1 YES +HDJ ring-2 C2 YES +HDJ ring-2 C3 YES +HDJ ring-2 C4 YES +HDJ ring-2 C5 YES +HDJ ring-2 C6 YES +HDJ ring-3 C13 NO +HDJ ring-3 C14 NO +HDJ ring-3 C15 NO +HDJ ring-3 N1 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -HDJ SMILES ACDLabs 12.01 c3c(F)c(c2ccc(C1C(CF)NC1C#N)cc2)c(cc3C)F -HDJ InChI InChI 1.03 InChI=1S/C18H15F3N2/c1-10-6-13(20)17(14(21)7-10)11-2-4-12(5-3-11)18-15(8-19)23-16(18)9-22/h2-7,15-16,18,23H,8H2,1H3/t15-,16-,18+/m0/s1 -HDJ InChIKey InChI 1.03 OZFKPHFHTNQIQS-XYJFISCASA-N -HDJ SMILES_CANONICAL CACTVS 3.385 Cc1cc(F)c(c(F)c1)c2ccc(cc2)[C@@H]3[C@H](CF)N[C@H]3C#N -HDJ SMILES CACTVS 3.385 Cc1cc(F)c(c(F)c1)c2ccc(cc2)[CH]3[CH](CF)N[CH]3C#N -HDJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1cc(c(c(c1)F)c2ccc(cc2)[C@@H]3[C@@H](N[C@H]3C#N)CF)F -HDJ SMILES "OpenEye OEToolkits" 2.0.6 Cc1cc(c(c(c1)F)c2ccc(cc2)C3C(NC3C#N)CF)F +HDJ SMILES ACDLabs 12.01 "c3c(F)c(c2ccc(C1C(CF)NC1C#N)cc2)c(cc3C)F" +HDJ InChI InChI 1.03 "InChI=1S/C18H15F3N2/c1-10-6-13(20)17(14(21)7-10)11-2-4-12(5-3-11)18-15(8-19)23-16(18)9-22/h2-7,15-16,18,23H,8H2,1H3/t15-,16-,18+/m0/s1" +HDJ InChIKey InChI 1.03 OZFKPHFHTNQIQS-XYJFISCASA-N +HDJ SMILES_CANONICAL CACTVS 3.385 "Cc1cc(F)c(c(F)c1)c2ccc(cc2)[C@@H]3[C@H](CF)N[C@H]3C#N" +HDJ SMILES CACTVS 3.385 "Cc1cc(F)c(c(F)c1)c2ccc(cc2)[CH]3[CH](CF)N[CH]3C#N" +HDJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(c(c(c1)F)c2ccc(cc2)[C@@H]3[C@@H](N[C@H]3C#N)CF)F" +HDJ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(c(c(c1)F)c2ccc(cc2)C3C(NC3C#N)CF)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HDJ acedrg 243 "dictionary generator" -HDJ acedrg_database 11 "data source" -HDJ rdkit 2017.03.2 "Chemoinformatics tool" -HDJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HDJ acedrg 326 "dictionary generator" +HDJ acedrg_database 12 "data source" +HDJ rdkit 2023.03.3 "Chemoinformatics tool" +HDJ servalcat 0.4.120 'optimization tool' diff --git a/h/HHZ.cif b/h/HHZ.cif index bbdd51bfa..7c4bde3a7 100644 --- a/h/HHZ.cif +++ b/h/HHZ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,157 +7,227 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HHZ HHZ "[[(2~{R},3~{S},5~{R})-5-[4-azanyl-5-[3-[2-(2-hydroxyethyloxy)ethanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate" NON-POLYMER 63 41 . -# +HHZ HHZ "[[(2~{R},3~{S},5~{R})-5-[4-azanyl-5-[3-[2-(2-hydroxyethyloxy)ethanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate" NON-POLYMER 63 41 . + data_comp_HHZ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HHZ O5 O OP -1 18.369 -17.470 -8.940 -HHZ C7 C CH1 0 20.480 -21.392 -10.277 -HHZ C8 C CH2 0 20.841 -20.314 -11.271 -HHZ C11 C CSP 0 20.449 -16.960 -6.025 -HHZ C12 C CSP 0 20.606 -15.781 -5.919 -HHZ C17 C CH2 0 17.417 -9.579 -2.746 -HHZ C13 C CH2 0 20.744 -14.326 -5.811 -HHZ C14 C C 0 19.306 -13.834 -3.875 -HHZ C10 C CR16 0 18.589 -21.372 -4.004 -HHZ C6 C CH1 0 19.007 -21.457 -9.889 -HHZ C5 C CH2 0 19.076 -22.121 -8.519 -HHZ N4 N NH1 0 19.575 -13.720 -5.183 -HHZ C3 C CR15 0 20.573 -19.113 -7.268 -HHZ C2 C CR5 0 20.225 -18.355 -6.174 -HHZ C1 C CR56 0 19.601 -19.228 -5.221 -HHZ O1 O O2 0 20.574 -19.008 -10.696 -HHZ O2 O OP -1 21.945 -17.369 -12.048 -HHZ O3 O O 0 19.538 -17.923 -12.733 -HHZ O4 O O2 0 20.002 -16.601 -10.643 -HHZ N N NH2 0 18.962 -17.951 -3.264 -HHZ C C CR6 0 19.027 -19.112 -3.929 -HHZ O O OH1 0 18.278 -22.253 -10.818 -HHZ C15 C CH2 0 18.044 -13.146 -3.393 -HHZ C16 C CH2 0 17.103 -11.039 -2.836 -HHZ C4 C CH1 0 20.369 -21.563 -7.933 -HHZ C9 C CR56 0 19.601 -20.507 -5.796 -HHZ N1 N NR5 0 20.188 -20.433 -7.034 -HHZ N2 N NRD6 0 19.097 -21.616 -5.212 -HHZ N3 N NRD6 0 18.520 -20.212 -3.333 -HHZ O10 O O 0 20.690 -13.602 -10.061 -HHZ O11 O O2 0 21.192 -21.171 -9.042 -HHZ O12 O O 0 20.006 -14.450 -3.074 -HHZ O13 O O2 0 18.247 -11.749 -3.284 -HHZ O14 O OH1 0 16.298 -8.814 -2.343 -HHZ O6 O O 0 17.556 -16.140 -10.997 -HHZ O7 O O2 0 18.841 -15.009 -9.154 -HHZ O8 O OP -1 18.322 -13.207 -10.800 -HHZ O9 O OP -1 19.022 -12.620 -8.459 -HHZ P P P 0 20.549 -17.720 -11.653 -HHZ P1 P P 0 18.582 -16.381 -9.939 -HHZ P2 P P 0 19.241 -13.525 -9.646 -HHZ H8 H H 0 20.753 -22.263 -10.652 -HHZ H9 H H 0 20.309 -20.434 -12.096 -HHZ H10 H H 0 21.799 -20.387 -11.504 -HHZ H24 H H 0 17.723 -9.261 -3.620 -HHZ H23 H H 0 18.143 -9.445 -2.102 -HHZ H16 H H 0 20.865 -13.939 -6.714 -HHZ H17 H H 0 21.549 -14.112 -5.276 -HHZ H15 H H 0 18.225 -22.122 -3.558 -HHZ H6 H H 0 18.617 -20.552 -9.823 -HHZ H5 H H 0 19.118 -23.093 -8.600 -HHZ H4 H H 0 18.304 -21.879 -7.971 -HHZ H18 H H 0 19.028 -13.262 -5.690 -HHZ H2 H H 0 20.999 -18.804 -8.047 -HHZ H1 H H 0 19.173 -17.925 -2.413 -HHZ H H H 0 18.708 -17.224 -3.683 -HHZ H7 H H 0 17.473 -22.318 -10.556 -HHZ H20 H H 0 17.784 -13.509 -2.512 -HHZ H19 H H 0 17.306 -13.321 -4.028 -HHZ H21 H H 0 16.360 -11.180 -3.463 -HHZ H22 H H 0 16.830 -11.374 -1.955 -HHZ H3 H H 0 20.829 -22.282 -7.442 -HHZ H25 H H 0 16.561 -8.066 -2.048 +HHZ O5 O1 O OP -1 18.346 -17.131 -10.024 +HHZ C7 C1 C CH1 0 20.651 -21.561 -10.044 +HHZ C8 C2 C CH2 0 21.107 -20.617 -11.133 +HHZ C11 C3 C CSP 0 19.306 -16.763 -6.431 +HHZ C12 C4 C CSP 0 19.158 -15.572 -6.493 +HHZ C17 C5 C CH2 0 17.368 -9.644 -1.874 +HHZ C13 C6 C CH2 0 18.960 -14.119 -6.543 +HHZ C14 C7 C C 0 19.022 -13.509 -4.153 +HHZ C10 C8 C CR16 0 19.149 -21.119 -3.566 +HHZ C6 C9 C CH1 0 19.137 -21.705 -9.850 +HHZ C5 C10 C CH2 0 19.037 -22.149 -8.391 +HHZ N4 N1 N NH1 0 18.351 -13.616 -5.318 +HHZ C3 C11 C CR15 0 19.829 -18.989 -7.386 +HHZ C2 C12 C CR5 0 19.468 -18.178 -6.341 +HHZ C1 C13 C CR56 0 19.288 -19.020 -5.192 +HHZ O1 O2 O O2 0 20.754 -19.249 -10.799 +HHZ O2 O3 O OP -1 22.609 -18.008 -11.982 +HHZ O3 O4 O O 0 20.337 -18.322 -13.110 +HHZ O4 O5 O O2 0 20.576 -16.829 -11.116 +HHZ N N2 N NH2 0 18.634 -17.653 -3.292 +HHZ C C14 C CR6 0 18.924 -18.846 -3.831 +HHZ O O6 O OH1 0 18.625 -22.690 -10.746 +HHZ C15 C15 C CH2 0 18.211 -13.120 -2.930 +HHZ C16 C16 C CH2 0 17.434 -11.123 -1.700 +HHZ C4 C17 C CH1 0 20.233 -21.476 -7.725 +HHZ C9 C18 C CR56 0 19.558 -20.323 -5.603 +HHZ N1 N3 N NH0 0 19.892 -20.305 -6.934 +HHZ N2 N4 N N20 0 19.500 -21.414 -4.813 +HHZ N3 N5 N N20 0 18.861 -19.928 -3.030 +HHZ O10 O7 O O 0 21.755 -13.960 -10.179 +HHZ O11 O8 O O2 0 21.139 -21.093 -8.768 +HHZ O12 O9 O O 0 20.233 -13.741 -4.016 +HHZ O13 O10 O O2 0 18.084 -11.701 -2.831 +HHZ O14 O11 O OH1 0 16.796 -8.997 -0.749 +HHZ O6 O12 O O 0 18.554 -15.883 -12.246 +HHZ O7 O13 O O2 0 19.422 -14.876 -10.125 +HHZ O8 O14 O OP -1 20.086 -13.285 -11.948 +HHZ O9 O15 O OP -1 19.815 -12.462 -9.579 +HHZ P P1 P P 0 21.133 -18.125 -11.871 +HHZ P1 P2 P P 0 19.103 -16.230 -10.918 +HHZ P2 P3 P P 0 20.320 -13.574 -10.478 +HHZ H8 H8 H H 0 21.040 -22.455 -10.232 +HHZ H9 H9 H H 0 22.090 -20.690 -11.239 +HHZ H10 H10 H H 0 20.684 -20.872 -11.993 +HHZ H24 H24 H H 0 18.273 -9.297 -2.017 +HHZ H23 H23 H H 0 16.833 -9.438 -2.668 +HHZ H16 H16 H H 0 18.377 -13.895 -7.300 +HHZ H17 H17 H H 0 19.825 -13.675 -6.673 +HHZ H15 H15 H H 0 19.095 -21.855 -2.974 +HHZ H6 H6 H H 0 18.675 -20.837 -9.986 +HHZ H5 H5 H H 0 19.093 -23.115 -8.316 +HHZ H4 H4 H H 0 18.203 -21.851 -7.995 +HHZ H18 H18 H H 0 17.511 -13.373 -5.367 +HHZ H2 H2 H H 0 20.012 -18.700 -8.263 +HHZ H1 H1 H H 0 18.414 -17.595 -2.440 +HHZ H H H H 0 18.660 -16.922 -3.774 +HHZ H7 H7 H H 0 17.784 -22.688 -10.722 +HHZ H20 H20 H H 0 18.651 -13.467 -2.126 +HHZ H19 H19 H H 0 17.321 -13.524 -2.988 +HHZ H21 H21 H H 0 17.933 -11.339 -0.881 +HHZ H22 H22 H H 0 16.524 -11.487 -1.613 +HHZ H3 H3 H H 0 20.680 -22.134 -7.146 +HHZ H25 H25 H H 0 16.778 -8.163 -0.890 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HHZ O5 O(PO3) +HHZ C7 C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>} +HHZ C8 C(C[5]C[5]O[5]H)(OP)(H)2 +HHZ C11 C(C[5a]C[5a,6a]C[5a])(CC) +HHZ C12 C(CC[5a])(CHHN) +HHZ C17 C(CHHO)(OH)(H)2 +HHZ C13 C(NCH)(CC)(H)2 +HHZ C14 C(CHHO)(NCH)(O) +HHZ C10 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +HHZ C6 C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +HHZ C5 C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(H)2{1|C<4>,1|H<1>,2|C<3>} +HHZ N4 N(CCHH)(CCO)(H) +HHZ C3 C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +HHZ C2 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC){1|C<4>,1|N<3>,2|N<2>} +HHZ C1 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]N){1|C<3>,1|C<4>,1|H<1>} +HHZ O1 O(CC[5]HH)(PO3) +HHZ O2 O(PO3) +HHZ O3 O(PO3) +HHZ O4 O(PO3)2 +HHZ N N(C[6a]C[5a,6a]N[6a])(H)2 +HHZ C C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NHH){1|C<2>,1|C<3>,1|H<1>,1|N<2>,1|N<3>} +HHZ O O(C[5]C[5]2H)(H) +HHZ C15 C(CNO)(OC)(H)2 +HHZ C16 C(CHHO)(OC)(H)2 +HHZ C4 C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(O[5]C[5])(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>,3|H<1>} +HHZ C9 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<2>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +HHZ N1 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H){1|C<2>,2|C<3>,2|C<4>,2|H<1>} +HHZ N2 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,3|C<3>} +HHZ N3 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){2|C<3>} +HHZ O10 O(PO3) +HHZ O11 O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){1|O<2>,2|C<3>,3|H<1>} +HHZ O12 O(CCN) +HHZ O13 O(CCHH)2 +HHZ O14 O(CCHH)(H) +HHZ O6 O(PO3) +HHZ O7 O(PO3)2 +HHZ O8 O(PO3) +HHZ O9 O(PO3) +HHZ P P(OC)(OP)(O)2 +HHZ P1 P(OP)2(O)2 +HHZ P2 P(OP)(O)3 +HHZ H8 H(C[5]C[5]O[5]C) +HHZ H9 H(CC[5]HO) +HHZ H10 H(CC[5]HO) +HHZ H24 H(CCHO) +HHZ H23 H(CCHO) +HHZ H16 H(CCHN) +HHZ H17 H(CCHN) +HHZ H15 H(C[6a]N[6a]2) +HHZ H6 H(C[5]C[5]2O) +HHZ H5 H(C[5]C[5]2H) +HHZ H4 H(C[5]C[5]2H) +HHZ H18 H(NCC) +HHZ H2 H(C[5a]C[5a]N[5a]) +HHZ H1 H(NC[6a]H) +HHZ H H(NC[6a]H) +HHZ H7 H(OC[5]) +HHZ H20 H(CCHO) +HHZ H19 H(CCHO) +HHZ H21 H(CCHO) +HHZ H22 H(CCHO) +HHZ H3 H(C[5]N[5a]C[5]O[5]) +HHZ H25 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HHZ O9 P2 SINGLE n 1.509 0.0200 1.509 0.0200 -HHZ O8 P2 SINGLE n 1.509 0.0200 1.509 0.0200 -HHZ O10 P2 DOUBLE n 1.509 0.0200 1.509 0.0200 -HHZ O7 P2 SINGLE n 1.614 0.0178 1.614 0.0178 -HHZ O6 P1 DOUBLE n 1.493 0.0157 1.493 0.0157 -HHZ O3 P DOUBLE n 1.493 0.0122 1.493 0.0122 -HHZ O7 P1 SINGLE n 1.601 0.0114 1.601 0.0114 -HHZ O5 P1 SINGLE n 1.493 0.0157 1.493 0.0157 -HHZ O4 P1 SINGLE n 1.601 0.0114 1.601 0.0114 -HHZ C8 O1 SINGLE n 1.450 0.0166 1.450 0.0166 -HHZ C7 C8 SINGLE n 1.509 0.0100 1.509 0.0100 -HHZ O4 P SINGLE n 1.604 0.0133 1.604 0.0133 -HHZ O1 P SINGLE n 1.604 0.0133 1.604 0.0133 -HHZ O2 P SINGLE n 1.493 0.0122 1.493 0.0122 -HHZ C6 O SINGLE n 1.424 0.0100 1.424 0.0100 -HHZ C7 C6 SINGLE n 1.526 0.0115 1.526 0.0115 -HHZ C7 O11 SINGLE n 1.442 0.0100 1.442 0.0100 -HHZ C6 C5 SINGLE n 1.526 0.0101 1.526 0.0101 -HHZ C4 O11 SINGLE n 1.432 0.0100 1.432 0.0100 -HHZ C5 C4 SINGLE n 1.522 0.0127 1.522 0.0127 -HHZ C4 N1 SINGLE n 1.451 0.0100 1.451 0.0100 -HHZ C3 N1 SINGLE y 1.390 0.0100 1.390 0.0100 -HHZ C3 C2 DOUBLE y 1.379 0.0200 1.379 0.0200 -HHZ C9 N1 SINGLE y 1.369 0.0100 1.369 0.0100 -HHZ C11 C2 SINGLE n 1.421 0.0102 1.421 0.0102 -HHZ C2 C1 SINGLE y 1.438 0.0100 1.438 0.0100 -HHZ C11 C12 TRIPLE n 1.192 0.0100 1.192 0.0100 -HHZ C9 N2 SINGLE y 1.346 0.0100 1.346 0.0100 -HHZ C1 C9 DOUBLE y 1.397 0.0119 1.397 0.0119 -HHZ C12 C13 SINGLE n 1.464 0.0133 1.464 0.0133 -HHZ C10 N2 DOUBLE y 1.329 0.0100 1.329 0.0100 -HHZ C13 N4 SINGLE n 1.457 0.0128 1.457 0.0128 -HHZ C1 C SINGLE y 1.415 0.0101 1.415 0.0101 -HHZ C10 N3 SINGLE y 1.339 0.0100 1.339 0.0100 -HHZ C14 N4 SINGLE n 1.336 0.0126 1.336 0.0126 -HHZ C N3 DOUBLE y 1.347 0.0100 1.347 0.0100 -HHZ N C SINGLE n 1.339 0.0100 1.339 0.0100 -HHZ C14 O12 DOUBLE n 1.229 0.0102 1.229 0.0102 -HHZ C14 C15 SINGLE n 1.515 0.0136 1.515 0.0136 -HHZ C15 O13 SINGLE n 1.414 0.0166 1.414 0.0166 -HHZ C16 O13 SINGLE n 1.417 0.0200 1.417 0.0200 -HHZ C17 O14 SINGLE n 1.414 0.0200 1.414 0.0200 -HHZ C17 C16 SINGLE n 1.496 0.0200 1.496 0.0200 -HHZ C7 H8 SINGLE n 1.089 0.0100 0.987 0.0170 -HHZ C8 H9 SINGLE n 1.089 0.0100 0.989 0.0200 -HHZ C8 H10 SINGLE n 1.089 0.0100 0.989 0.0200 -HHZ C17 H24 SINGLE n 1.089 0.0100 0.980 0.0144 -HHZ C17 H23 SINGLE n 1.089 0.0100 0.980 0.0144 -HHZ C13 H16 SINGLE n 1.089 0.0100 0.989 0.0100 -HHZ C13 H17 SINGLE n 1.089 0.0100 0.989 0.0100 -HHZ C10 H15 SINGLE n 1.082 0.0130 0.945 0.0200 -HHZ C6 H6 SINGLE n 1.089 0.0100 0.988 0.0189 -HHZ C5 H5 SINGLE n 1.089 0.0100 0.977 0.0113 -HHZ C5 H4 SINGLE n 1.089 0.0100 0.977 0.0113 -HHZ N4 H18 SINGLE n 1.016 0.0100 0.874 0.0200 -HHZ C3 H2 SINGLE n 1.082 0.0130 0.941 0.0142 -HHZ N H1 SINGLE n 1.016 0.0100 0.877 0.0200 -HHZ N H SINGLE n 1.016 0.0100 0.877 0.0200 -HHZ O H7 SINGLE n 0.970 0.0120 0.849 0.0200 -HHZ C15 H20 SINGLE n 1.089 0.0100 0.988 0.0200 -HHZ C15 H19 SINGLE n 1.089 0.0100 0.988 0.0200 -HHZ C16 H21 SINGLE n 1.089 0.0100 0.982 0.0175 -HHZ C16 H22 SINGLE n 1.089 0.0100 0.982 0.0175 -HHZ C4 H3 SINGLE n 1.089 0.0100 0.984 0.0140 -HHZ O14 H25 SINGLE n 0.970 0.0120 0.846 0.0200 +HHZ O9 P2 SINGLE n 1.516 0.0200 1.516 0.0200 +HHZ O8 P2 SINGLE n 1.516 0.0200 1.516 0.0200 +HHZ O10 P2 DOUBLE n 1.516 0.0200 1.516 0.0200 +HHZ O7 P2 SINGLE n 1.620 0.0143 1.620 0.0143 +HHZ O6 P1 DOUBLE n 1.478 0.0100 1.478 0.0100 +HHZ O3 P DOUBLE n 1.485 0.0100 1.485 0.0100 +HHZ O7 P1 SINGLE n 1.601 0.0108 1.601 0.0108 +HHZ O5 P1 SINGLE n 1.478 0.0100 1.478 0.0100 +HHZ O4 P1 SINGLE n 1.602 0.0126 1.602 0.0126 +HHZ C8 O1 SINGLE n 1.445 0.0200 1.445 0.0200 +HHZ C7 C8 SINGLE n 1.507 0.0100 1.507 0.0100 +HHZ O4 P SINGLE n 1.600 0.0185 1.600 0.0185 +HHZ O1 P SINGLE n 1.598 0.0100 1.598 0.0100 +HHZ O2 P SINGLE n 1.485 0.0100 1.485 0.0100 +HHZ C6 O SINGLE n 1.425 0.0128 1.425 0.0128 +HHZ C7 C6 SINGLE n 1.530 0.0119 1.530 0.0119 +HHZ C7 O11 SINGLE n 1.444 0.0100 1.444 0.0100 +HHZ C6 C5 SINGLE n 1.526 0.0100 1.526 0.0100 +HHZ C4 O11 SINGLE n 1.431 0.0110 1.431 0.0110 +HHZ C5 C4 SINGLE n 1.521 0.0120 1.521 0.0120 +HHZ C4 N1 SINGLE n 1.451 0.0100 1.451 0.0100 +HHZ C3 N1 SINGLE y 1.392 0.0100 1.392 0.0100 +HHZ C3 C2 DOUBLE y 1.376 0.0154 1.376 0.0154 +HHZ C9 N1 SINGLE y 1.370 0.0100 1.370 0.0100 +HHZ C11 C2 SINGLE n 1.427 0.0100 1.427 0.0100 +HHZ C2 C1 SINGLE y 1.436 0.0100 1.436 0.0100 +HHZ C11 C12 TRIPLE n 1.202 0.0100 1.202 0.0100 +HHZ C9 N2 SINGLE y 1.347 0.0100 1.347 0.0100 +HHZ C1 C9 DOUBLE y 1.390 0.0100 1.390 0.0100 +HHZ C12 C13 SINGLE n 1.467 0.0100 1.467 0.0100 +HHZ C10 N2 DOUBLE y 1.329 0.0100 1.329 0.0100 +HHZ C13 N4 SINGLE n 1.455 0.0100 1.455 0.0100 +HHZ C1 C SINGLE y 1.416 0.0115 1.416 0.0115 +HHZ C10 N3 SINGLE y 1.339 0.0100 1.339 0.0100 +HHZ C14 N4 SINGLE n 1.335 0.0146 1.335 0.0146 +HHZ C N3 DOUBLE y 1.348 0.0100 1.348 0.0100 +HHZ N C SINGLE n 1.339 0.0104 1.339 0.0104 +HHZ C14 O12 DOUBLE n 1.234 0.0183 1.234 0.0183 +HHZ C14 C15 SINGLE n 1.516 0.0100 1.516 0.0100 +HHZ C15 O13 SINGLE n 1.414 0.0200 1.414 0.0200 +HHZ C16 O13 SINGLE n 1.423 0.0107 1.423 0.0107 +HHZ C17 O14 SINGLE n 1.418 0.0127 1.418 0.0127 +HHZ C17 C16 SINGLE n 1.491 0.0200 1.491 0.0200 +HHZ C7 H8 SINGLE n 1.092 0.0100 0.990 0.0200 +HHZ C8 H9 SINGLE n 1.092 0.0100 0.991 0.0200 +HHZ C8 H10 SINGLE n 1.092 0.0100 0.991 0.0200 +HHZ C17 H24 SINGLE n 1.092 0.0100 0.980 0.0132 +HHZ C17 H23 SINGLE n 1.092 0.0100 0.980 0.0132 +HHZ C13 H16 SINGLE n 1.092 0.0100 0.981 0.0140 +HHZ C13 H17 SINGLE n 1.092 0.0100 0.981 0.0140 +HHZ C10 H15 SINGLE n 1.085 0.0150 0.946 0.0200 +HHZ C6 H6 SINGLE n 1.092 0.0100 0.991 0.0181 +HHZ C5 H5 SINGLE n 1.092 0.0100 0.970 0.0100 +HHZ C5 H4 SINGLE n 1.092 0.0100 0.970 0.0100 +HHZ N4 H18 SINGLE n 1.013 0.0120 0.873 0.0200 +HHZ C3 H2 SINGLE n 1.085 0.0150 0.942 0.0157 +HHZ N H1 SINGLE n 1.013 0.0120 0.880 0.0200 +HHZ N H SINGLE n 1.013 0.0120 0.880 0.0200 +HHZ O H7 SINGLE n 0.972 0.0180 0.839 0.0200 +HHZ C15 H20 SINGLE n 1.092 0.0100 0.978 0.0200 +HHZ C15 H19 SINGLE n 1.092 0.0100 0.978 0.0200 +HHZ C16 H21 SINGLE n 1.092 0.0100 0.983 0.0114 +HHZ C16 H22 SINGLE n 1.092 0.0100 0.983 0.0114 +HHZ C4 H3 SINGLE n 1.092 0.0100 0.984 0.0128 +HHZ O14 H25 SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -166,119 +235,120 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HHZ C8 C7 C6 114.866 1.63 -HHZ C8 C7 O11 109.123 1.50 -HHZ C8 C7 H8 108.268 1.50 -HHZ C6 C7 O11 105.506 1.50 -HHZ C6 C7 H8 109.069 1.50 -HHZ O11 C7 H8 108.947 1.50 -HHZ O1 C8 C7 109.342 1.50 -HHZ O1 C8 H9 109.845 1.50 -HHZ O1 C8 H10 109.845 1.50 -HHZ C7 C8 H9 109.624 1.50 -HHZ C7 C8 H10 109.624 1.50 -HHZ H9 C8 H10 108.472 1.50 -HHZ C2 C11 C12 177.524 1.50 -HHZ C11 C12 C13 180.000 3.00 -HHZ O14 C17 C16 112.284 1.56 -HHZ O14 C17 H24 109.012 1.50 -HHZ O14 C17 H23 109.012 1.50 -HHZ C16 C17 H24 109.198 1.50 -HHZ C16 C17 H23 109.198 1.50 -HHZ H24 C17 H23 108.093 1.50 -HHZ C12 C13 N4 111.532 1.60 -HHZ C12 C13 H16 109.370 1.50 -HHZ C12 C13 H17 109.370 1.50 -HHZ N4 C13 H16 109.150 1.50 -HHZ N4 C13 H17 109.150 1.50 -HHZ H16 C13 H17 107.977 1.50 -HHZ N4 C14 O12 124.100 1.50 -HHZ N4 C14 C15 115.930 1.50 -HHZ O12 C14 C15 119.970 1.50 -HHZ N2 C10 N3 129.276 1.50 -HHZ N2 C10 H15 115.383 1.50 -HHZ N3 C10 H15 115.341 1.50 -HHZ O C6 C7 110.527 2.37 -HHZ O C6 C5 111.424 1.96 -HHZ O C6 H6 110.713 1.50 -HHZ C7 C6 C5 102.433 1.50 -HHZ C7 C6 H6 110.775 1.50 -HHZ C5 C6 H6 110.846 1.50 -HHZ C6 C5 C4 102.663 1.50 -HHZ C6 C5 H5 111.194 1.50 -HHZ C6 C5 H4 111.194 1.50 -HHZ C4 C5 H5 111.213 1.50 -HHZ C4 C5 H4 111.213 1.50 -HHZ H5 C5 H4 109.148 1.50 -HHZ C13 N4 C14 122.204 2.35 -HHZ C13 N4 H18 118.792 2.23 -HHZ C14 N4 H18 119.004 2.34 -HHZ N1 C3 C2 108.108 2.30 -HHZ N1 C3 H2 125.059 1.50 -HHZ C2 C3 H2 126.834 1.50 -HHZ C3 C2 C11 125.650 1.89 -HHZ C3 C2 C1 108.136 1.50 -HHZ C11 C2 C1 126.214 3.00 -HHZ C2 C1 C9 106.875 1.50 -HHZ C2 C1 C 136.499 2.28 -HHZ C9 C1 C 116.626 1.50 -HHZ C8 O1 P 118.553 2.41 -HHZ P1 O4 P 132.542 3.00 -HHZ C N H1 119.737 1.50 -HHZ C N H 119.737 1.50 -HHZ H1 N H 120.527 1.88 -HHZ C1 C N3 119.181 1.50 -HHZ C1 C N 122.913 1.50 -HHZ N3 C N 117.906 1.50 -HHZ C6 O H7 109.026 2.38 -HHZ C14 C15 O13 110.619 2.78 -HHZ C14 C15 H20 109.605 1.50 -HHZ C14 C15 H19 109.605 1.50 -HHZ O13 C15 H20 109.301 1.50 -HHZ O13 C15 H19 109.301 1.50 -HHZ H20 C15 H19 108.100 1.50 -HHZ O13 C16 C17 109.904 1.68 -HHZ O13 C16 H21 109.691 1.50 -HHZ O13 C16 H22 109.691 1.50 -HHZ C17 C16 H21 109.795 1.50 -HHZ C17 C16 H22 109.795 1.50 -HHZ H21 C16 H22 108.274 1.50 -HHZ O11 C4 C5 106.035 1.50 -HHZ O11 C4 N1 108.586 1.50 -HHZ O11 C4 H3 109.059 1.50 -HHZ C5 C4 N1 114.735 1.50 -HHZ C5 C4 H3 109.272 1.50 -HHZ N1 C4 H3 109.195 1.50 -HHZ N1 C9 N2 126.639 1.50 -HHZ N1 C9 C1 108.421 1.50 -HHZ N2 C9 C1 124.940 1.50 -HHZ C4 N1 C3 126.041 1.50 -HHZ C4 N1 C9 125.499 1.50 -HHZ C3 N1 C9 108.460 1.50 -HHZ C9 N2 C10 111.930 1.50 -HHZ C10 N3 C 118.047 1.50 -HHZ C7 O11 C4 108.795 1.50 -HHZ C15 O13 C16 113.233 2.32 -HHZ C17 O14 H25 109.347 1.86 -HHZ P2 O7 P1 132.584 3.00 -HHZ O3 P O4 108.816 2.14 -HHZ O3 P O1 109.410 1.50 -HHZ O3 P O2 118.411 2.35 -HHZ O4 P O1 101.065 1.97 -HHZ O4 P O2 108.816 2.14 -HHZ O1 P O2 109.410 1.50 -HHZ O6 P1 O7 108.678 2.29 -HHZ O6 P1 O5 119.630 1.50 -HHZ O6 P1 O4 108.678 2.29 -HHZ O7 P1 O5 108.678 2.29 -HHZ O7 P1 O4 100.890 2.10 -HHZ O5 P1 O4 108.678 2.29 -HHZ O9 P2 O8 112.716 1.50 -HHZ O9 P2 O10 112.716 1.50 -HHZ O9 P2 O7 105.965 2.38 -HHZ O8 P2 O10 112.716 1.50 -HHZ O8 P2 O7 105.965 2.38 -HHZ O10 P2 O7 105.965 2.38 +HHZ C8 C7 C6 113.954 2.40 +HHZ C8 C7 O11 109.154 1.50 +HHZ C8 C7 H8 108.351 1.59 +HHZ C6 C7 O11 105.638 1.50 +HHZ C6 C7 H8 109.033 1.50 +HHZ O11 C7 H8 109.120 1.50 +HHZ O1 C8 C7 109.454 1.61 +HHZ O1 C8 H9 109.882 1.50 +HHZ O1 C8 H10 109.882 1.50 +HHZ C7 C8 H9 109.589 1.50 +HHZ C7 C8 H10 109.589 1.50 +HHZ H9 C8 H10 108.471 1.50 +HHZ C2 C11 C12 180.000 3.00 +HHZ C11 C12 C13 180.000 3.00 +HHZ O14 C17 C16 112.358 3.00 +HHZ O14 C17 H24 109.097 1.50 +HHZ O14 C17 H23 109.097 1.50 +HHZ C16 C17 H24 109.102 1.50 +HHZ C16 C17 H23 109.102 1.50 +HHZ H24 C17 H23 108.164 2.89 +HHZ C12 C13 N4 111.971 2.90 +HHZ C12 C13 H16 109.212 1.50 +HHZ C12 C13 H17 109.212 1.50 +HHZ N4 C13 H16 108.547 1.50 +HHZ N4 C13 H17 108.547 1.50 +HHZ H16 C13 H17 108.247 1.97 +HHZ N4 C14 O12 123.942 1.50 +HHZ N4 C14 C15 116.367 1.50 +HHZ O12 C14 C15 119.691 1.50 +HHZ N2 C10 N3 129.146 1.50 +HHZ N2 C10 H15 115.459 1.50 +HHZ N3 C10 H15 115.395 1.50 +HHZ O C6 C7 110.611 3.00 +HHZ O C6 C5 111.092 3.00 +HHZ O C6 H6 110.786 1.88 +HHZ C7 C6 C5 102.567 1.50 +HHZ C7 C6 H6 110.734 1.65 +HHZ C5 C6 H6 110.933 1.50 +HHZ C6 C5 C4 102.504 1.94 +HHZ C6 C5 H5 111.186 1.50 +HHZ C6 C5 H4 111.186 1.50 +HHZ C4 C5 H5 111.303 1.50 +HHZ C4 C5 H4 111.303 1.50 +HHZ H5 C5 H4 109.191 1.50 +HHZ C13 N4 C14 122.002 1.50 +HHZ C13 N4 H18 119.066 3.00 +HHZ C14 N4 H18 118.933 3.00 +HHZ N1 C3 C2 108.840 1.50 +HHZ N1 C3 H2 125.678 1.50 +HHZ C2 C3 H2 125.483 1.50 +HHZ C3 C2 C11 126.173 3.00 +HHZ C3 C2 C1 107.678 1.50 +HHZ C11 C2 C1 126.149 3.00 +HHZ C2 C1 C9 107.133 1.51 +HHZ C2 C1 C 136.191 3.00 +HHZ C9 C1 C 116.676 1.50 +HHZ C8 O1 P 116.362 1.50 +HHZ P1 O4 P 133.108 3.00 +HHZ C N H1 119.917 3.00 +HHZ C N H 119.917 3.00 +HHZ H1 N H 120.166 3.00 +HHZ C1 C N3 119.240 1.50 +HHZ C1 C N 122.732 1.50 +HHZ N3 C N 118.028 1.50 +HHZ C6 O H7 108.690 3.00 +HHZ C14 C15 O13 110.573 3.00 +HHZ C14 C15 H20 109.564 1.50 +HHZ C14 C15 H19 109.564 1.50 +HHZ O13 C15 H20 109.252 1.50 +HHZ O13 C15 H19 109.252 1.50 +HHZ H20 C15 H19 108.075 1.50 +HHZ O13 C16 C17 109.326 3.00 +HHZ O13 C16 H21 109.645 1.50 +HHZ O13 C16 H22 109.645 1.50 +HHZ C17 C16 H21 109.878 1.50 +HHZ C17 C16 H22 109.878 1.50 +HHZ H21 C16 H22 108.266 1.87 +HHZ O11 C4 C5 106.199 1.82 +HHZ O11 C4 N1 108.533 1.50 +HHZ O11 C4 H3 109.179 1.50 +HHZ C5 C4 N1 114.898 1.86 +HHZ C5 C4 H3 109.048 1.50 +HHZ N1 C4 H3 109.172 1.50 +HHZ N1 C9 N2 126.792 1.50 +HHZ N1 C9 C1 108.175 1.50 +HHZ N2 C9 C1 125.033 1.50 +HHZ C4 N1 C3 126.402 1.50 +HHZ C4 N1 C9 125.423 1.50 +HHZ C3 N1 C9 108.175 1.50 +HHZ C9 N2 C10 111.889 1.50 +HHZ C10 N3 C 118.015 1.50 +HHZ C7 O11 C4 109.382 3.00 +HHZ C15 O13 C16 114.135 3.00 +HHZ C17 O14 H25 109.026 3.00 +HHZ P2 O7 P1 132.613 3.00 +HHZ O3 P O4 109.053 3.00 +HHZ O3 P O1 109.340 2.31 +HHZ O3 P O2 118.805 3.00 +HHZ O4 P O1 100.137 3.00 +HHZ O4 P O2 109.053 3.00 +HHZ O1 P O2 109.340 2.31 +HHZ O6 P1 O7 108.634 3.00 +HHZ O6 P1 O5 119.776 1.50 +HHZ O6 P1 O4 108.634 3.00 +HHZ O7 P1 O5 108.634 3.00 +HHZ O7 P1 O4 100.990 3.00 +HHZ O5 P1 O4 108.634 3.00 +HHZ O9 P2 O8 112.609 3.00 +HHZ O9 P2 O10 112.609 3.00 +HHZ O9 P2 O7 106.004 3.00 +HHZ O8 P2 O10 112.609 3.00 +HHZ O8 P2 O7 106.004 3.00 +HHZ O10 P2 O7 106.004 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -289,41 +359,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HHZ sp3_sp3_19 O11 C4 C5 C6 60.000 10.0 3 -HHZ const_29 C11 C2 C3 N1 180.000 10.0 2 -HHZ const_16 C2 C3 N1 C4 180.000 10.0 2 -HHZ const_24 C9 C1 C2 C11 180.000 10.0 2 -HHZ const_12 N C C1 C2 0.000 10.0 2 -HHZ const_sp2_sp2_5 C2 C1 C9 N1 0.000 5.0 2 -HHZ sp3_sp3_57 C8 O1 P O3 60.000 10.0 3 -HHZ sp3_sp3_54 P1 O4 P O3 60.000 10.0 3 -HHZ sp3_sp3_39 P O4 P1 O6 60.000 10.0 3 -HHZ sp2_sp2_5 C1 C N H1 180.000 5.0 2 -HHZ sp3_sp3_43 C6 C7 C8 O1 180.000 10.0 3 -HHZ sp3_sp3_62 C8 C7 O11 C4 60.000 10.0 3 -HHZ sp3_sp3_5 O C6 C7 C8 60.000 10.0 3 -HHZ const_14 N C N3 C10 180.000 10.0 2 -HHZ sp3_sp3_67 C14 C15 O13 C16 180.000 10.0 3 -HHZ sp3_sp3_70 C17 C16 O13 C15 180.000 10.0 3 -HHZ sp2_sp3_1 C3 N1 C4 O11 150.000 10.0 6 -HHZ sp3_sp3_28 C5 C4 O11 C7 -60.000 10.0 3 -HHZ const_22 N2 C9 N1 C4 0.000 10.0 2 -HHZ const_sp2_sp2_4 N1 C9 N2 C10 180.000 5.0 2 -HHZ sp3_sp3_40 C7 C8 O1 P 180.000 10.0 3 -HHZ sp3_sp3_36 P2 O7 P1 O6 60.000 10.0 3 -HHZ sp3_sp3_32 P1 O7 P2 O9 -60.000 10.0 3 -HHZ other_tor_1 C12 C11 C2 C3 90.000 10.0 1 -HHZ other_tor_3 C2 C11 C12 C13 180.000 10.0 1 -HHZ sp3_sp3_64 C11 C12 C13 N4 180.000 10.0 3 -HHZ sp3_sp3_76 O13 C16 C17 O14 180.000 10.0 3 -HHZ sp3_sp3_73 C16 C17 O14 H25 180.000 10.0 3 -HHZ sp2_sp3_8 C14 N4 C13 C12 120.000 10.0 6 -HHZ sp2_sp2_3 O12 C14 N4 C13 0.000 5.0 2 -HHZ sp2_sp3_14 N4 C14 C15 O13 120.000 10.0 6 -HHZ const_sp2_sp2_1 N3 C10 N2 C9 0.000 5.0 2 -HHZ const_31 N2 C10 N3 C 0.000 10.0 2 -HHZ sp3_sp3_11 C4 C5 C6 O 60.000 10.0 3 -HHZ sp3_sp3_58 C7 C6 O H7 180.000 10.0 3 +HHZ sp3_sp3_1 O11 C4 C5 C6 60.000 10.0 3 +HHZ const_0 C11 C2 C3 N1 180.000 0.0 1 +HHZ const_1 C2 C3 N1 C4 180.000 0.0 1 +HHZ const_2 C9 C1 C2 C11 180.000 0.0 1 +HHZ const_3 N C C1 C2 0.000 0.0 1 +HHZ const_4 C2 C1 C9 N1 0.000 0.0 1 +HHZ sp3_sp3_2 C8 O1 P O3 60.000 10.0 3 +HHZ sp3_sp3_3 P1 O4 P O3 60.000 10.0 3 +HHZ sp3_sp3_4 P O4 P1 O6 60.000 10.0 3 +HHZ sp2_sp2_1 C1 C N H1 180.000 5.0 2 +HHZ sp3_sp3_5 C6 C7 C8 O1 180.000 10.0 3 +HHZ sp3_sp3_6 C8 C7 O11 C4 60.000 10.0 3 +HHZ sp3_sp3_7 O C6 C7 C8 60.000 10.0 3 +HHZ const_5 N C N3 C10 180.000 0.0 1 +HHZ sp3_sp3_8 C14 C15 O13 C16 180.000 10.0 3 +HHZ sp3_sp3_9 C17 C16 O13 C15 180.000 10.0 3 +HHZ sp2_sp3_1 C3 N1 C4 O11 150.000 20.0 6 +HHZ sp3_sp3_10 C5 C4 O11 C7 -60.000 10.0 3 +HHZ const_6 N2 C9 N1 C4 0.000 0.0 1 +HHZ const_7 N1 C9 N2 C10 180.000 0.0 1 +HHZ sp3_sp3_11 C7 C8 O1 P 180.000 10.0 3 +HHZ sp3_sp3_12 P2 O7 P1 O6 60.000 10.0 3 +HHZ sp3_sp3_13 P1 O7 P2 O9 -60.000 10.0 3 +HHZ sp3_sp3_14 O13 C16 C17 O14 180.000 10.0 3 +HHZ sp3_sp3_15 C16 C17 O14 H25 180.000 10.0 3 +HHZ sp2_sp3_2 C14 N4 C13 C12 120.000 20.0 6 +HHZ sp2_sp2_2 O12 C14 N4 C13 0.000 5.0 2 +HHZ sp2_sp3_3 N4 C14 C15 O13 120.000 20.0 6 +HHZ const_8 N3 C10 N2 C9 0.000 0.0 1 +HHZ const_9 N2 C10 N3 C 0.000 0.0 1 +HHZ sp3_sp3_16 C4 C5 C6 O 60.000 10.0 3 +HHZ sp3_sp3_17 C7 C6 O H7 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -332,61 +400,92 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -HHZ chir_1 C7 O11 C6 C8 negative -HHZ chir_2 C6 O C7 C5 positive -HHZ chir_3 C4 O11 N1 C5 negative -HHZ chir_4 P O4 O1 O2 both -HHZ chir_5 P1 O4 O7 O5 both -HHZ chir_6 P2 O7 O9 O8 both +HHZ chir_1 C7 O11 C6 C8 negative +HHZ chir_2 C6 O C7 C5 positive +HHZ chir_3 C4 O11 N1 C5 negative +HHZ chir_4 P O4 O1 O2 both +HHZ chir_5 P1 O4 O7 O5 both +HHZ chir_6 P2 O7 O9 O8 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HHZ plan-1 C 0.020 -HHZ plan-1 C1 0.020 -HHZ plan-1 C10 0.020 -HHZ plan-1 C11 0.020 -HHZ plan-1 C2 0.020 -HHZ plan-1 C3 0.020 -HHZ plan-1 C4 0.020 -HHZ plan-1 C9 0.020 -HHZ plan-1 H15 0.020 -HHZ plan-1 H2 0.020 -HHZ plan-1 N 0.020 -HHZ plan-1 N1 0.020 -HHZ plan-1 N2 0.020 -HHZ plan-1 N3 0.020 -HHZ plan-2 C14 0.020 -HHZ plan-2 C15 0.020 -HHZ plan-2 N4 0.020 -HHZ plan-2 O12 0.020 -HHZ plan-3 C13 0.020 -HHZ plan-3 C14 0.020 -HHZ plan-3 H18 0.020 -HHZ plan-3 N4 0.020 -HHZ plan-4 C 0.020 -HHZ plan-4 H 0.020 -HHZ plan-4 H1 0.020 -HHZ plan-4 N 0.020 +HHZ plan-1 C 0.020 +HHZ plan-1 C1 0.020 +HHZ plan-1 C11 0.020 +HHZ plan-1 C2 0.020 +HHZ plan-1 C3 0.020 +HHZ plan-1 C4 0.020 +HHZ plan-1 C9 0.020 +HHZ plan-1 H2 0.020 +HHZ plan-1 N1 0.020 +HHZ plan-1 N2 0.020 +HHZ plan-2 C 0.020 +HHZ plan-2 C1 0.020 +HHZ plan-2 C10 0.020 +HHZ plan-2 C2 0.020 +HHZ plan-2 C9 0.020 +HHZ plan-2 H15 0.020 +HHZ plan-2 N 0.020 +HHZ plan-2 N1 0.020 +HHZ plan-2 N2 0.020 +HHZ plan-2 N3 0.020 +HHZ plan-3 C14 0.020 +HHZ plan-3 C15 0.020 +HHZ plan-3 N4 0.020 +HHZ plan-3 O12 0.020 +HHZ plan-4 C13 0.020 +HHZ plan-4 C14 0.020 +HHZ plan-4 H18 0.020 +HHZ plan-4 N4 0.020 +HHZ plan-5 C 0.020 +HHZ plan-5 H 0.020 +HHZ plan-5 H1 0.020 +HHZ plan-5 N 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HHZ ring-1 C7 NO +HHZ ring-1 C6 NO +HHZ ring-1 C5 NO +HHZ ring-1 C4 NO +HHZ ring-1 O11 NO +HHZ ring-2 C3 YES +HHZ ring-2 C2 YES +HHZ ring-2 C1 YES +HHZ ring-2 C9 YES +HHZ ring-2 N1 YES +HHZ ring-3 C10 YES +HHZ ring-3 C1 YES +HHZ ring-3 C YES +HHZ ring-3 C9 YES +HHZ ring-3 N2 YES +HHZ ring-3 N3 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -HHZ InChI InChI 1.03 InChI=1S/C18H26N5O15P3/c19-17-16-11(2-1-3-20-14(26)9-34-5-4-24)7-23(18(16)22-10-21-17)15-6-12(25)13(36-15)8-35-40(30,31)38-41(32,33)37-39(27,28)29/h7,10,12-13,15,24-25H,3-6,8-9H2,(H,20,26)(H,30,31)(H,32,33)(H2,19,21,22)(H2,27,28,29)/t12-,13+,15+/m0/s1 -HHZ InChIKey InChI 1.03 FDFHIISDJKYZQH-GZBFAFLISA-N -HHZ SMILES_CANONICAL CACTVS 3.385 Nc1ncnc2n(cc(C#CCNC(=O)COCCO)c12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3 -HHZ SMILES CACTVS 3.385 Nc1ncnc2n(cc(C#CCNC(=O)COCCO)c12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3 -HHZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1c(c2c(ncnc2n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N)C#CCNC(=O)COCCO -HHZ SMILES "OpenEye OEToolkits" 2.0.6 c1c(c2c(ncnc2n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N)C#CCNC(=O)COCCO +HHZ InChI InChI 1.03 "InChI=1S/C18H26N5O15P3/c19-17-16-11(2-1-3-20-14(26)9-34-5-4-24)7-23(18(16)22-10-21-17)15-6-12(25)13(36-15)8-35-40(30,31)38-41(32,33)37-39(27,28)29/h7,10,12-13,15,24-25H,3-6,8-9H2,(H,20,26)(H,30,31)(H,32,33)(H2,19,21,22)(H2,27,28,29)/t12-,13+,15+/m0/s1" +HHZ InChIKey InChI 1.03 FDFHIISDJKYZQH-GZBFAFLISA-N +HHZ SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cc(C#CCNC(=O)COCCO)c12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3" +HHZ SMILES CACTVS 3.385 "Nc1ncnc2n(cc(C#CCNC(=O)COCCO)c12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3" +HHZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(c2c(ncnc2n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N)C#CCNC(=O)COCCO" +HHZ SMILES "OpenEye OEToolkits" 2.0.6 "c1c(c2c(ncnc2n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N)C#CCNC(=O)COCCO" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HHZ acedrg 243 "dictionary generator" -HHZ acedrg_database 11 "data source" -HHZ rdkit 2017.03.2 "Chemoinformatics tool" -HHZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HHZ acedrg 326 "dictionary generator" +HHZ acedrg_database 12 "data source" +HHZ rdkit 2023.03.3 "Chemoinformatics tool" +HHZ servalcat 0.4.120 'optimization tool' diff --git a/h/HJ4.cif b/h/HJ4.cif index 8fbbbf403..9ef9f04f5 100644 --- a/h/HJ4.cif +++ b/h/HJ4.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,185 +7,268 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HJ4 HJ4 "(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-yn-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)" NON-POLYMER 76 35 . -# +HJ4 HJ4 "(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-yn-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)" NON-POLYMER 76 35 . + data_comp_HJ4 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HJ4 C2 C CR6 0 -21.063 -16.544 -31.133 -HJ4 C3 C CH2 0 -21.705 -16.828 -29.812 -HJ4 C4 C CH2 0 -21.076 -16.022 -28.684 -HJ4 C5 C CR66 0 -20.907 -14.560 -29.035 -HJ4 C6 C CR66 0 -21.207 -13.552 -28.156 -HJ4 C7 C CH1 0 -21.904 -13.794 -26.820 -HJ4 C11 C CR16 0 -20.840 -15.686 -23.684 -HJ4 C12 C CR6 0 -19.437 -15.802 -23.804 -HJ4 N13 N N 0 -18.681 -16.442 -22.850 -HJ4 C15 C CH3 0 -17.395 -15.917 -22.427 -HJ4 C16 C CR16 0 -18.850 -15.231 -24.957 -HJ4 C17 C CR16 0 -19.618 -14.590 -25.915 -HJ4 C18 C CH2 0 -22.654 -12.586 -26.215 -HJ4 C19 C CT 0 -21.968 -11.223 -26.349 -HJ4 C21 C CH1 0 -21.681 -11.049 -27.852 -HJ4 C23 C CH2 0 -22.119 -8.844 -26.919 -HJ4 C24 C CT 0 -22.825 -9.936 -26.065 -HJ4 C27 C CT 0 -26.811 -10.398 -27.075 -HJ4 C30 C CH3 0 -27.052 -11.852 -27.488 -HJ4 C32 C CH1 0 -20.773 -12.113 -28.451 -HJ4 C33 C CH2 0 -20.589 -11.828 -29.940 -HJ4 C34 C CH2 0 -19.799 -12.940 -30.597 -HJ4 C35 C CR66 0 -20.386 -14.287 -30.267 -HJ4 C36 C CR16 0 -20.361 -15.286 -31.255 -HJ4 O1 O O 0 -21.125 -17.335 -32.060 -HJ4 C9 C CR6 0 -21.003 -14.472 -25.777 -HJ4 C10 C CR16 0 -21.594 -15.049 -24.654 -HJ4 C14 C CH3 0 -19.136 -17.673 -22.229 -HJ4 C20 C CH3 0 -20.709 -11.176 -25.458 -HJ4 C22 C CH2 0 -21.276 -9.583 -27.985 -HJ4 C25 C CSP 0 -24.234 -10.071 -26.498 -HJ4 C26 C CSP 0 -25.378 -10.231 -26.779 -HJ4 C28 C CH3 0 -27.620 -10.064 -25.812 -HJ4 C29 C CH3 0 -27.185 -9.459 -28.228 -HJ4 O31 O OH1 0 -22.817 -9.534 -24.687 -HJ4 H1 H H 0 -22.660 -16.617 -29.870 -HJ4 H2 H H 0 -21.622 -17.783 -29.615 -HJ4 H3 H H 0 -20.199 -16.396 -28.473 -HJ4 H4 H H 0 -21.628 -16.123 -27.889 -HJ4 H5 H H 0 -22.621 -14.448 -26.998 -HJ4 H6 H H 0 -21.270 -16.054 -22.931 -HJ4 H7 H H 0 -17.397 -14.948 -22.491 -HJ4 H8 H H 0 -16.696 -16.274 -22.999 -HJ4 H9 H H 0 -17.220 -16.176 -21.508 -HJ4 H10 H H 0 -17.918 -15.286 -25.074 -HJ4 H11 H H 0 -19.187 -14.221 -26.666 -HJ4 H12 H H 0 -22.819 -12.751 -25.264 -HJ4 H13 H H 0 -23.529 -12.540 -26.649 -HJ4 H14 H H 0 -22.544 -11.136 -28.323 -HJ4 H15 H H 0 -21.539 -8.288 -26.351 -HJ4 H16 H H 0 -22.781 -8.258 -27.352 -HJ4 H17 H H 0 -26.719 -12.446 -26.794 -HJ4 H18 H H 0 -26.586 -12.037 -28.322 -HJ4 H19 H H 0 -28.006 -12.002 -27.611 -HJ4 H20 H H 0 -19.890 -11.999 -28.043 -HJ4 H21 H H 0 -20.113 -10.983 -30.062 -HJ4 H22 H H 0 -21.463 -11.750 -30.373 -HJ4 H23 H H 0 -18.870 -12.906 -30.287 -HJ4 H24 H H 0 -19.801 -12.810 -31.568 -HJ4 H25 H H 0 -19.866 -15.145 -32.035 -HJ4 H26 H H 0 -22.528 -14.987 -24.541 -HJ4 H27 H H 0 -19.678 -18.178 -22.858 -HJ4 H28 H H 0 -19.669 -17.463 -21.444 -HJ4 H29 H H 0 -18.372 -18.210 -21.964 -HJ4 H30 H H 0 -20.330 -10.279 -25.444 -HJ4 H31 H H 0 -20.041 -11.791 -25.793 -HJ4 H32 H H 0 -20.947 -11.434 -24.550 -HJ4 H33 H H 0 -21.476 -9.248 -28.879 -HJ4 H34 H H 0 -20.322 -9.470 -27.812 -HJ4 H35 H H 0 -27.020 -9.781 -25.099 -HJ4 H36 H H 0 -28.111 -10.852 -25.518 -HJ4 H37 H H 0 -28.251 -9.348 -25.997 -HJ4 H38 H H 0 -26.756 -8.594 -28.099 -HJ4 H39 H H 0 -28.150 -9.338 -28.255 -HJ4 H40 H H 0 -26.888 -9.842 -29.072 -HJ4 H41 H H 0 -23.161 -8.760 -24.621 +HJ4 C2 C1 C CR6 0 -20.535 -16.708 -31.040 +HJ4 C3 C2 C CH2 0 -21.226 -17.061 -29.763 +HJ4 C4 C3 C CH2 0 -21.803 -15.890 -28.975 +HJ4 C5 C4 C CR66 0 -21.108 -14.525 -29.082 +HJ4 C6 C5 C CR66 0 -21.287 -13.476 -28.136 +HJ4 C7 C6 C CH1 0 -21.915 -13.676 -26.749 +HJ4 C11 C7 C CR16 0 -20.903 -16.216 -24.073 +HJ4 C12 C8 C CR6 0 -19.502 -16.051 -23.913 +HJ4 N13 N1 N NH0 0 -18.738 -16.838 -23.027 +HJ4 C15 C9 C CH3 0 -17.289 -17.017 -23.181 +HJ4 C16 C10 C CR16 0 -18.915 -15.091 -24.778 +HJ4 C17 C11 C CR16 0 -19.665 -14.338 -25.663 +HJ4 C18 C12 C CH2 0 -22.545 -12.441 -26.041 +HJ4 C19 C13 C CT 0 -21.949 -11.052 -26.321 +HJ4 C21 C14 C CH1 0 -21.710 -10.961 -27.860 +HJ4 C23 C15 C CH2 0 -22.353 -8.721 -27.109 +HJ4 C24 C16 C CT 0 -22.882 -9.795 -26.103 +HJ4 C27 C17 C CT 0 -26.893 -10.410 -26.993 +HJ4 C30 C18 C CH3 0 -27.085 -11.885 -27.409 +HJ4 C32 C19 C CH1 0 -20.775 -12.043 -28.437 +HJ4 C33 C20 C CH2 0 -20.488 -11.834 -29.930 +HJ4 C34 C21 C CH2 0 -19.662 -12.970 -30.509 +HJ4 C35 C22 C CR66 0 -20.292 -14.317 -30.233 +HJ4 C36 C23 C CR16 0 -20.061 -15.350 -31.178 +HJ4 O1 O1 O O 0 -20.354 -17.538 -31.919 +HJ4 C9 C24 C CR6 0 -21.048 -14.490 -25.784 +HJ4 C10 C25 C CR16 0 -21.639 -15.452 -24.961 +HJ4 C14 C26 C CH3 0 -19.305 -17.491 -21.838 +HJ4 C20 C27 C CH3 0 -20.683 -10.858 -25.423 +HJ4 C22 C28 C CH2 0 -21.464 -9.449 -28.128 +HJ4 C25 C29 C CSP 0 -24.310 -10.024 -26.431 +HJ4 C26 C30 C CSP 0 -25.466 -10.199 -26.685 +HJ4 C28 C31 C CH3 0 -27.707 -10.094 -25.712 +HJ4 C29 C32 C CH3 0 -27.288 -9.448 -28.137 +HJ4 O31 O2 O OH1 0 -22.853 -9.215 -24.791 +HJ4 H1 H1 H H 0 -20.595 -17.548 -29.193 +HJ4 H2 H2 H H 0 -21.948 -17.692 -29.966 +HJ4 H3 H3 H H 0 -21.817 -16.161 -28.036 +HJ4 H4 H4 H H 0 -22.736 -15.775 -29.248 +HJ4 H5 H5 H H 0 -22.675 -14.272 -26.943 +HJ4 H6 H6 H H 0 -21.357 -16.846 -23.545 +HJ4 H7 H7 H H 0 -17.082 -17.240 -24.105 +HJ4 H8 H8 H H 0 -16.965 -17.743 -22.615 +HJ4 H9 H9 H H 0 -16.831 -16.194 -22.937 +HJ4 H10 H10 H H 0 -17.990 -14.933 -24.730 +HJ4 H11 H11 H H 0 -19.226 -13.695 -26.194 +HJ4 H12 H12 H H 0 -22.525 -12.597 -25.088 +HJ4 H13 H13 H H 0 -23.475 -12.426 -26.293 +HJ4 H14 H14 H H 0 -22.579 -11.147 -28.286 +HJ4 H15 H15 H H 0 -23.098 -8.273 -27.568 +HJ4 H16 H16 H H 0 -21.831 -8.040 -26.633 +HJ4 H17 H17 H H 0 -26.539 -12.079 -28.192 +HJ4 H18 H18 H H 0 -28.022 -12.052 -27.621 +HJ4 H19 H19 H H 0 -26.811 -12.471 -26.681 +HJ4 H20 H20 H H 0 -19.912 -11.956 -27.982 +HJ4 H21 H21 H H 0 -21.321 -11.771 -30.417 +HJ4 H22 H22 H H 0 -20.003 -11.007 -30.060 +HJ4 H23 H23 H H 0 -19.576 -12.840 -31.474 +HJ4 H24 H24 H H 0 -18.764 -12.949 -30.123 +HJ4 H25 H25 H H 0 -19.568 -15.158 -31.949 +HJ4 H26 H26 H H 0 -22.570 -15.589 -25.013 +HJ4 H27 H27 H H 0 -20.130 -17.053 -21.571 +HJ4 H28 H28 H H 0 -18.685 -17.432 -21.087 +HJ4 H29 H29 H H 0 -19.486 -18.427 -22.034 +HJ4 H30 H30 H H 0 -20.919 -10.990 -24.484 +HJ4 H31 H31 H H 0 -20.316 -9.963 -25.523 +HJ4 H32 H32 H H 0 -19.995 -11.498 -25.662 +HJ4 H33 H33 H H 0 -21.716 -9.211 -29.031 +HJ4 H34 H34 H H 0 -20.533 -9.219 -28.003 +HJ4 H35 H35 H H 0 -27.420 -10.679 -24.988 +HJ4 H36 H36 H H 0 -28.657 -10.232 -25.878 +HJ4 H37 H37 H H 0 -27.559 -9.169 -25.447 +HJ4 H38 H38 H H 0 -27.141 -8.527 -27.858 +HJ4 H39 H39 H H 0 -28.228 -9.570 -28.364 +HJ4 H40 H40 H H 0 -26.741 -9.631 -28.922 +HJ4 H41 H41 H H 0 -23.238 -9.723 -24.229 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HJ4 C2 C[6](C[6]C[6,6]H)(C[6]C[6]HH)(O){1|C<3>,1|C<4>,2|H<1>} +HJ4 C3 C[6](C[6]C[6,6]HH)(C[6]C[6]O)(H)2{1|H<1>,2|C<3>} +HJ4 C4 C[6](C[6,6]C[6,6]2)(C[6]C[6]HH)(H)2{1|C<3>,1|O<1>,3|C<4>} +HJ4 C5 C[6,6](C[6,6]C[6,6]C[6])(C[6,6]C[6]2)(C[6]C[6]HH){2|C<3>,3|C<4>,7|H<1>} +HJ4 C6 C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6])(C[6]C[6a]C[6]H){3|C<3>,4|C<4>,7|H<1>} +HJ4 C7 C[6](C[6,6]C[6,6]2)(C[6]C[5,6]HH)(C[6a]C[6a]2)(H){3|C<3>,3|H<1>,5|C<4>} +HJ4 C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +HJ4 C12 C[6a](C[6a]C[6a]H)2(NCC){1|C<3>,2|H<1>} +HJ4 N13 N(C[6a]C[6a]2)(CH3)2 +HJ4 C15 C(NC[6a]C)(H)3 +HJ4 C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +HJ4 C17 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>} +HJ4 C18 C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6,6]C[6a]H)(H)2{1|C<2>,1|H<1>,1|O<2>,3|C<3>,3|C<4>} +HJ4 C19 C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){1|C<4>,2|C<3>,6|H<1>} +HJ4 C21 C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<2>,1|C<3>,1|O<2>,2|C<4>,6|H<1>} +HJ4 C23 C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>} +HJ4 C24 C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OH){2|C<4>,5|H<1>} +HJ4 C27 C(CH3)3(CC) +HJ4 C30 C(CC3)(H)3 +HJ4 C32 C[6,6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6,6]C[6])(C[6]C[6]HH)(H){2|C<3>,5|C<4>,5|H<1>} +HJ4 C33 C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6,6]HH)(H)2{1|H<1>,2|C<3>,3|C<4>} +HJ4 C34 C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>} +HJ4 C35 C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(C[6]C[6]H){1|O<1>,3|C<4>,4|H<1>} +HJ4 C36 C[6](C[6,6]C[6,6]C[6])(C[6]C[6]O)(H){1|C<3>,2|C<4>,4|H<1>} +HJ4 O1 O(C[6]C[6]2) +HJ4 C9 C[6a](C[6]C[6,6]C[6]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>} +HJ4 C10 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>} +HJ4 C14 C(NC[6a]C)(H)3 +HJ4 C20 C(C[5,6]C[5,6]C[5]C[6])(H)3 +HJ4 C22 C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(H)2{1|C<2>,1|C<3>,1|H<1>,1|O<2>,3|C<4>} +HJ4 C25 C(C[5]C[5,6]C[5]O)(CC) +HJ4 C26 C(CC[5])(CC3) +HJ4 C28 C(CC3)(H)3 +HJ4 C29 C(CC3)(H)3 +HJ4 O31 O(C[5]C[5,6]C[5]C)(H) +HJ4 H1 H(C[6]C[6]2H) +HJ4 H2 H(C[6]C[6]2H) +HJ4 H3 H(C[6]C[6,6]C[6]H) +HJ4 H4 H(C[6]C[6,6]C[6]H) +HJ4 H5 H(C[6]C[6,6]C[6a]C[6]) +HJ4 H6 H(C[6a]C[6a]2) +HJ4 H7 H(CHHN) +HJ4 H8 H(CHHN) +HJ4 H9 H(CHHN) +HJ4 H10 H(C[6a]C[6a]2) +HJ4 H11 H(C[6a]C[6a]2) +HJ4 H12 H(C[6]C[5,6]C[6]H) +HJ4 H13 H(C[6]C[5,6]C[6]H) +HJ4 H14 H(C[5,6]C[5,6]C[6,6]C[5]) +HJ4 H15 H(C[5]C[5]2H) +HJ4 H16 H(C[5]C[5]2H) +HJ4 H17 H(CCHH) +HJ4 H18 H(CCHH) +HJ4 H19 H(CCHH) +HJ4 H20 H(C[6,6]C[5,6]C[6,6]C[6]) +HJ4 H21 H(C[6]C[6,6]C[6]H) +HJ4 H22 H(C[6]C[6,6]C[6]H) +HJ4 H23 H(C[6]C[6,6]C[6]H) +HJ4 H24 H(C[6]C[6,6]C[6]H) +HJ4 H25 H(C[6]C[6,6]C[6]) +HJ4 H26 H(C[6a]C[6a]2) +HJ4 H27 H(CHHN) +HJ4 H28 H(CHHN) +HJ4 H29 H(CHHN) +HJ4 H30 H(CC[5,6]HH) +HJ4 H31 H(CC[5,6]HH) +HJ4 H32 H(CC[5,6]HH) +HJ4 H33 H(C[5]C[5,6]C[5]H) +HJ4 H34 H(C[5]C[5,6]C[5]H) +HJ4 H35 H(CCHH) +HJ4 H36 H(CCHH) +HJ4 H37 H(CCHH) +HJ4 H38 H(CCHH) +HJ4 H39 H(CCHH) +HJ4 H40 H(CCHH) +HJ4 H41 H(OC[5]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HJ4 C2 O1 DOUBLE n 1.220 0.0100 1.220 0.0100 -HJ4 C2 C36 SINGLE n 1.444 0.0100 1.444 0.0100 -HJ4 C35 C36 DOUBLE n 1.390 0.0163 1.390 0.0163 -HJ4 C2 C3 SINGLE n 1.497 0.0103 1.497 0.0103 -HJ4 C34 C35 SINGLE n 1.508 0.0116 1.508 0.0116 -HJ4 C33 C34 SINGLE n 1.521 0.0113 1.521 0.0113 -HJ4 C5 C35 SINGLE n 1.353 0.0100 1.353 0.0100 -HJ4 C32 C33 SINGLE n 1.526 0.0100 1.526 0.0100 -HJ4 C3 C4 SINGLE n 1.522 0.0100 1.522 0.0100 -HJ4 C4 C5 SINGLE n 1.503 0.0100 1.503 0.0100 -HJ4 C5 C6 DOUBLE n 1.349 0.0101 1.349 0.0101 -HJ4 C27 C30 SINGLE n 1.528 0.0120 1.528 0.0120 -HJ4 C6 C32 SINGLE n 1.516 0.0100 1.516 0.0100 -HJ4 C21 C32 SINGLE n 1.518 0.0100 1.518 0.0100 -HJ4 C6 C7 SINGLE n 1.509 0.0100 1.509 0.0100 -HJ4 C21 C22 SINGLE n 1.527 0.0100 1.527 0.0100 -HJ4 C23 C22 SINGLE n 1.546 0.0100 1.546 0.0100 -HJ4 C27 C29 SINGLE n 1.528 0.0120 1.528 0.0120 -HJ4 C19 C21 SINGLE n 1.539 0.0100 1.539 0.0100 -HJ4 C27 C26 SINGLE n 1.470 0.0164 1.470 0.0164 -HJ4 C27 C28 SINGLE n 1.528 0.0120 1.528 0.0120 -HJ4 C25 C26 TRIPLE n 1.189 0.0100 1.189 0.0100 -HJ4 C23 C24 SINGLE n 1.552 0.0100 1.552 0.0100 -HJ4 C7 C18 SINGLE n 1.530 0.0132 1.530 0.0132 -HJ4 C7 C9 SINGLE n 1.524 0.0100 1.524 0.0100 -HJ4 C24 C25 SINGLE n 1.477 0.0100 1.477 0.0100 -HJ4 C18 C19 SINGLE n 1.530 0.0101 1.530 0.0101 -HJ4 C19 C24 SINGLE n 1.561 0.0100 1.561 0.0100 -HJ4 C19 C20 SINGLE n 1.536 0.0100 1.536 0.0100 -HJ4 C24 O31 SINGLE n 1.433 0.0100 1.433 0.0100 -HJ4 C17 C9 DOUBLE y 1.388 0.0100 1.388 0.0100 -HJ4 C16 C17 SINGLE y 1.381 0.0100 1.381 0.0100 -HJ4 C9 C10 SINGLE y 1.388 0.0100 1.388 0.0100 -HJ4 C12 C16 DOUBLE y 1.409 0.0111 1.409 0.0111 -HJ4 C11 C10 DOUBLE y 1.381 0.0100 1.381 0.0100 -HJ4 C11 C12 SINGLE y 1.409 0.0111 1.409 0.0111 -HJ4 C12 N13 SINGLE n 1.369 0.0106 1.369 0.0106 -HJ4 N13 C15 SINGLE n 1.447 0.0119 1.447 0.0119 -HJ4 N13 C14 SINGLE n 1.447 0.0119 1.447 0.0119 -HJ4 C3 H1 SINGLE n 1.089 0.0100 0.979 0.0113 -HJ4 C3 H2 SINGLE n 1.089 0.0100 0.979 0.0113 -HJ4 C4 H3 SINGLE n 1.089 0.0100 0.977 0.0100 -HJ4 C4 H4 SINGLE n 1.089 0.0100 0.977 0.0100 -HJ4 C7 H5 SINGLE n 1.089 0.0100 0.988 0.0128 -HJ4 C11 H6 SINGLE n 1.082 0.0130 0.942 0.0183 -HJ4 C15 H7 SINGLE n 1.089 0.0100 0.971 0.0181 -HJ4 C15 H8 SINGLE n 1.089 0.0100 0.971 0.0181 -HJ4 C15 H9 SINGLE n 1.089 0.0100 0.971 0.0181 -HJ4 C16 H10 SINGLE n 1.082 0.0130 0.942 0.0183 -HJ4 C17 H11 SINGLE n 1.082 0.0130 0.943 0.0165 -HJ4 C18 H12 SINGLE n 1.089 0.0100 0.980 0.0154 -HJ4 C18 H13 SINGLE n 1.089 0.0100 0.980 0.0154 -HJ4 C21 H14 SINGLE n 1.089 0.0100 0.987 0.0104 -HJ4 C23 H15 SINGLE n 1.089 0.0100 0.984 0.0105 -HJ4 C23 H16 SINGLE n 1.089 0.0100 0.984 0.0105 -HJ4 C30 H17 SINGLE n 1.089 0.0100 0.973 0.0146 -HJ4 C30 H18 SINGLE n 1.089 0.0100 0.973 0.0146 -HJ4 C30 H19 SINGLE n 1.089 0.0100 0.973 0.0146 -HJ4 C32 H20 SINGLE n 1.089 0.0100 0.980 0.0100 -HJ4 C33 H21 SINGLE n 1.089 0.0100 0.978 0.0164 -HJ4 C33 H22 SINGLE n 1.089 0.0100 0.978 0.0164 -HJ4 C34 H23 SINGLE n 1.089 0.0100 0.980 0.0118 -HJ4 C34 H24 SINGLE n 1.089 0.0100 0.980 0.0118 -HJ4 C36 H25 SINGLE n 1.082 0.0130 0.935 0.0103 -HJ4 C10 H26 SINGLE n 1.082 0.0130 0.943 0.0165 -HJ4 C14 H27 SINGLE n 1.089 0.0100 0.971 0.0181 -HJ4 C14 H28 SINGLE n 1.089 0.0100 0.971 0.0181 -HJ4 C14 H29 SINGLE n 1.089 0.0100 0.971 0.0181 -HJ4 C20 H30 SINGLE n 1.089 0.0100 0.974 0.0200 -HJ4 C20 H31 SINGLE n 1.089 0.0100 0.974 0.0200 -HJ4 C20 H32 SINGLE n 1.089 0.0100 0.974 0.0200 -HJ4 C22 H33 SINGLE n 1.089 0.0100 0.976 0.0200 -HJ4 C22 H34 SINGLE n 1.089 0.0100 0.976 0.0200 -HJ4 C28 H35 SINGLE n 1.089 0.0100 0.973 0.0146 -HJ4 C28 H36 SINGLE n 1.089 0.0100 0.973 0.0146 -HJ4 C28 H37 SINGLE n 1.089 0.0100 0.973 0.0146 -HJ4 C29 H38 SINGLE n 1.089 0.0100 0.973 0.0146 -HJ4 C29 H39 SINGLE n 1.089 0.0100 0.973 0.0146 -HJ4 C29 H40 SINGLE n 1.089 0.0100 0.973 0.0146 -HJ4 O31 H41 SINGLE n 0.970 0.0120 0.848 0.0200 +HJ4 C2 O1 DOUBLE n 1.222 0.0100 1.222 0.0100 +HJ4 C2 C36 SINGLE n 1.444 0.0100 1.444 0.0100 +HJ4 C35 C36 DOUBLE n 1.388 0.0200 1.388 0.0200 +HJ4 C2 C3 SINGLE n 1.495 0.0133 1.495 0.0133 +HJ4 C34 C35 SINGLE n 1.509 0.0100 1.509 0.0100 +HJ4 C33 C34 SINGLE n 1.521 0.0101 1.521 0.0101 +HJ4 C5 C35 SINGLE n 1.358 0.0200 1.358 0.0200 +HJ4 C32 C33 SINGLE n 1.525 0.0109 1.525 0.0109 +HJ4 C3 C4 SINGLE n 1.517 0.0185 1.517 0.0185 +HJ4 C4 C5 SINGLE n 1.504 0.0146 1.504 0.0146 +HJ4 C5 C6 DOUBLE n 1.371 0.0145 1.371 0.0145 +HJ4 C27 C30 SINGLE n 1.525 0.0200 1.525 0.0200 +HJ4 C6 C32 SINGLE n 1.528 0.0110 1.528 0.0110 +HJ4 C21 C32 SINGLE n 1.522 0.0100 1.522 0.0100 +HJ4 C6 C7 SINGLE n 1.516 0.0101 1.516 0.0101 +HJ4 C21 C22 SINGLE n 1.548 0.0100 1.548 0.0100 +HJ4 C23 C22 SINGLE n 1.535 0.0100 1.535 0.0100 +HJ4 C27 C29 SINGLE n 1.525 0.0200 1.525 0.0200 +HJ4 C19 C21 SINGLE n 1.539 0.0100 1.539 0.0100 +HJ4 C27 C26 SINGLE n 1.476 0.0100 1.476 0.0100 +HJ4 C27 C28 SINGLE n 1.525 0.0200 1.525 0.0200 +HJ4 C25 C26 TRIPLE n 1.196 0.0100 1.196 0.0100 +HJ4 C23 C24 SINGLE n 1.555 0.0116 1.555 0.0116 +HJ4 C7 C18 SINGLE n 1.531 0.0152 1.531 0.0152 +HJ4 C7 C9 SINGLE n 1.521 0.0100 1.521 0.0100 +HJ4 C24 C25 SINGLE n 1.477 0.0100 1.477 0.0100 +HJ4 C18 C19 SINGLE n 1.524 0.0100 1.524 0.0100 +HJ4 C19 C24 SINGLE n 1.560 0.0100 1.560 0.0100 +HJ4 C19 C20 SINGLE n 1.540 0.0100 1.540 0.0100 +HJ4 C24 O31 SINGLE n 1.430 0.0100 1.430 0.0100 +HJ4 C17 C9 DOUBLE y 1.397 0.0100 1.397 0.0100 +HJ4 C16 C17 SINGLE y 1.383 0.0100 1.383 0.0100 +HJ4 C9 C10 SINGLE y 1.397 0.0100 1.397 0.0100 +HJ4 C12 C16 DOUBLE y 1.405 0.0126 1.405 0.0126 +HJ4 C11 C10 DOUBLE y 1.383 0.0100 1.383 0.0100 +HJ4 C11 C12 SINGLE y 1.405 0.0126 1.405 0.0126 +HJ4 C12 N13 SINGLE n 1.372 0.0133 1.372 0.0133 +HJ4 N13 C15 SINGLE n 1.448 0.0137 1.448 0.0137 +HJ4 N13 C14 SINGLE n 1.448 0.0137 1.448 0.0137 +HJ4 C3 H1 SINGLE n 1.092 0.0100 0.980 0.0136 +HJ4 C3 H2 SINGLE n 1.092 0.0100 0.980 0.0136 +HJ4 C4 H3 SINGLE n 1.092 0.0100 0.979 0.0122 +HJ4 C4 H4 SINGLE n 1.092 0.0100 0.979 0.0122 +HJ4 C7 H5 SINGLE n 1.092 0.0100 0.987 0.0153 +HJ4 C11 H6 SINGLE n 1.085 0.0150 0.942 0.0183 +HJ4 C15 H7 SINGLE n 1.092 0.0100 0.973 0.0189 +HJ4 C15 H8 SINGLE n 1.092 0.0100 0.973 0.0189 +HJ4 C15 H9 SINGLE n 1.092 0.0100 0.973 0.0189 +HJ4 C16 H10 SINGLE n 1.085 0.0150 0.942 0.0183 +HJ4 C17 H11 SINGLE n 1.085 0.0150 0.943 0.0154 +HJ4 C18 H12 SINGLE n 1.092 0.0100 0.965 0.0100 +HJ4 C18 H13 SINGLE n 1.092 0.0100 0.965 0.0100 +HJ4 C21 H14 SINGLE n 1.092 0.0100 0.983 0.0100 +HJ4 C23 H15 SINGLE n 1.092 0.0100 0.982 0.0103 +HJ4 C23 H16 SINGLE n 1.092 0.0100 0.982 0.0103 +HJ4 C30 H17 SINGLE n 1.092 0.0100 0.973 0.0153 +HJ4 C30 H18 SINGLE n 1.092 0.0100 0.973 0.0153 +HJ4 C30 H19 SINGLE n 1.092 0.0100 0.973 0.0153 +HJ4 C32 H20 SINGLE n 1.092 0.0100 0.980 0.0119 +HJ4 C33 H21 SINGLE n 1.092 0.0100 0.967 0.0100 +HJ4 C33 H22 SINGLE n 1.092 0.0100 0.967 0.0100 +HJ4 C34 H23 SINGLE n 1.092 0.0100 0.977 0.0106 +HJ4 C34 H24 SINGLE n 1.092 0.0100 0.977 0.0106 +HJ4 C36 H25 SINGLE n 1.085 0.0150 0.934 0.0100 +HJ4 C10 H26 SINGLE n 1.085 0.0150 0.943 0.0154 +HJ4 C14 H27 SINGLE n 1.092 0.0100 0.973 0.0189 +HJ4 C14 H28 SINGLE n 1.092 0.0100 0.973 0.0189 +HJ4 C14 H29 SINGLE n 1.092 0.0100 0.973 0.0189 +HJ4 C20 H30 SINGLE n 1.092 0.0100 0.975 0.0200 +HJ4 C20 H31 SINGLE n 1.092 0.0100 0.975 0.0200 +HJ4 C20 H32 SINGLE n 1.092 0.0100 0.975 0.0200 +HJ4 C22 H33 SINGLE n 1.092 0.0100 0.967 0.0100 +HJ4 C22 H34 SINGLE n 1.092 0.0100 0.967 0.0100 +HJ4 C28 H35 SINGLE n 1.092 0.0100 0.973 0.0153 +HJ4 C28 H36 SINGLE n 1.092 0.0100 0.973 0.0153 +HJ4 C28 H37 SINGLE n 1.092 0.0100 0.973 0.0153 +HJ4 C29 H38 SINGLE n 1.092 0.0100 0.973 0.0153 +HJ4 C29 H39 SINGLE n 1.092 0.0100 0.973 0.0153 +HJ4 C29 H40 SINGLE n 1.092 0.0100 0.973 0.0153 +HJ4 O31 H41 SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -194,159 +276,160 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HJ4 O1 C2 C36 121.757 1.50 -HJ4 O1 C2 C3 121.837 1.50 -HJ4 C36 C2 C3 116.406 1.50 -HJ4 C2 C3 C4 112.297 2.19 -HJ4 C2 C3 H1 109.137 1.50 -HJ4 C2 C3 H2 109.137 1.50 -HJ4 C4 C3 H1 109.499 1.50 -HJ4 C4 C3 H2 109.499 1.50 -HJ4 H1 C3 H2 107.932 1.50 -HJ4 C3 C4 C5 112.161 1.76 -HJ4 C3 C4 H3 109.501 1.50 -HJ4 C3 C4 H4 109.501 1.50 -HJ4 C5 C4 H3 108.968 1.50 -HJ4 C5 C4 H4 108.968 1.50 -HJ4 H3 C4 H4 107.335 1.50 -HJ4 C35 C5 C4 119.799 1.50 -HJ4 C35 C5 C6 119.289 3.00 -HJ4 C4 C5 C6 120.912 2.06 -HJ4 C5 C6 C32 120.435 2.79 -HJ4 C5 C6 C7 123.760 2.06 -HJ4 C32 C6 C7 115.805 1.74 -HJ4 C6 C7 C18 112.161 1.76 -HJ4 C6 C7 C9 111.713 1.67 -HJ4 C6 C7 H5 108.985 1.50 -HJ4 C18 C7 C9 111.713 2.88 -HJ4 C18 C7 H5 107.829 1.50 -HJ4 C9 C7 H5 107.633 1.50 -HJ4 C10 C11 C12 121.293 1.50 -HJ4 C10 C11 H6 119.614 1.50 -HJ4 C12 C11 H6 119.093 1.50 -HJ4 C16 C12 C11 117.780 1.50 -HJ4 C16 C12 N13 121.110 1.50 -HJ4 C11 C12 N13 121.110 1.50 -HJ4 C12 N13 C15 121.018 1.50 -HJ4 C12 N13 C14 121.018 1.50 -HJ4 C15 N13 C14 117.963 1.50 -HJ4 N13 C15 H7 109.662 1.50 -HJ4 N13 C15 H8 109.662 1.50 -HJ4 N13 C15 H9 109.662 1.50 -HJ4 H7 C15 H8 109.352 1.56 -HJ4 H7 C15 H9 109.352 1.56 -HJ4 H8 C15 H9 109.352 1.56 -HJ4 C17 C16 C12 121.293 1.50 -HJ4 C17 C16 H10 119.614 1.50 -HJ4 C12 C16 H10 119.093 1.50 -HJ4 C9 C17 C16 120.786 1.50 -HJ4 C9 C17 H11 119.647 1.50 -HJ4 C16 C17 H11 119.567 1.50 -HJ4 C7 C18 C19 111.476 2.14 -HJ4 C7 C18 H12 109.226 1.50 -HJ4 C7 C18 H13 109.226 1.50 -HJ4 C19 C18 H12 109.186 1.50 -HJ4 C19 C18 H13 109.186 1.50 -HJ4 H12 C18 H13 107.954 1.50 -HJ4 C21 C19 C18 107.545 1.50 -HJ4 C21 C19 C24 99.874 1.50 -HJ4 C21 C19 C20 112.293 1.50 -HJ4 C18 C19 C24 116.797 1.50 -HJ4 C18 C19 C20 110.386 1.50 -HJ4 C24 C19 C20 107.911 1.50 -HJ4 C32 C21 C22 118.036 1.50 -HJ4 C32 C21 C19 113.477 1.91 -HJ4 C32 C21 H14 106.918 1.50 -HJ4 C22 C21 C19 103.848 1.50 -HJ4 C22 C21 H14 106.241 1.50 -HJ4 C19 C21 H14 106.469 1.50 -HJ4 C22 C23 C24 104.443 2.26 -HJ4 C22 C23 H15 110.386 1.50 -HJ4 C22 C23 H16 110.386 1.50 -HJ4 C24 C23 H15 110.432 1.50 -HJ4 C24 C23 H16 110.432 1.50 -HJ4 H15 C23 H16 108.495 1.50 -HJ4 C23 C24 C25 110.365 1.88 -HJ4 C23 C24 C19 102.752 1.50 -HJ4 C23 C24 O31 109.460 1.94 -HJ4 C25 C24 C19 111.365 1.50 -HJ4 C25 C24 O31 109.248 1.50 -HJ4 C19 C24 O31 113.288 2.60 -HJ4 C30 C27 C29 109.560 1.50 -HJ4 C30 C27 C26 108.357 1.50 -HJ4 C30 C27 C28 109.560 1.50 -HJ4 C29 C27 C26 108.357 1.50 -HJ4 C29 C27 C28 109.560 1.50 -HJ4 C26 C27 C28 108.357 1.50 -HJ4 C27 C30 H17 109.544 1.50 -HJ4 C27 C30 H18 109.544 1.50 -HJ4 C27 C30 H19 109.544 1.50 -HJ4 H17 C30 H18 109.377 1.50 -HJ4 H17 C30 H19 109.377 1.50 -HJ4 H18 C30 H19 109.377 1.50 -HJ4 C33 C32 C6 112.270 1.97 -HJ4 C33 C32 C21 111.579 1.50 -HJ4 C33 C32 H20 107.146 1.50 -HJ4 C6 C32 C21 110.068 2.43 -HJ4 C6 C32 H20 107.068 1.50 -HJ4 C21 C32 H20 107.299 1.50 -HJ4 C34 C33 C32 110.915 1.50 -HJ4 C34 C33 H21 109.235 1.50 -HJ4 C34 C33 H22 109.235 1.50 -HJ4 C32 C33 H21 109.529 1.50 -HJ4 C32 C33 H22 109.529 1.50 -HJ4 H21 C33 H22 107.970 1.50 -HJ4 C35 C34 C33 112.008 1.50 -HJ4 C35 C34 H23 109.168 1.50 -HJ4 C35 C34 H24 109.168 1.50 -HJ4 C33 C34 H23 109.205 1.50 -HJ4 C33 C34 H24 109.205 1.50 -HJ4 H23 C34 H24 107.957 1.50 -HJ4 C36 C35 C34 120.721 1.50 -HJ4 C36 C35 C5 118.177 1.88 -HJ4 C34 C35 C5 121.102 2.42 -HJ4 C2 C36 C35 121.512 1.98 -HJ4 C2 C36 H25 118.282 1.50 -HJ4 C35 C36 H25 120.206 1.50 -HJ4 C7 C9 C17 120.968 1.86 -HJ4 C7 C9 C10 120.968 1.86 -HJ4 C17 C9 C10 118.064 1.50 -HJ4 C9 C10 C11 120.786 1.50 -HJ4 C9 C10 H26 119.647 1.50 -HJ4 C11 C10 H26 119.567 1.50 -HJ4 N13 C14 H27 109.662 1.50 -HJ4 N13 C14 H28 109.662 1.50 -HJ4 N13 C14 H29 109.662 1.50 -HJ4 H27 C14 H28 109.352 1.56 -HJ4 H27 C14 H29 109.352 1.56 -HJ4 H28 C14 H29 109.352 1.56 -HJ4 C19 C20 H30 109.651 1.50 -HJ4 C19 C20 H31 109.651 1.50 -HJ4 C19 C20 H32 109.651 1.50 -HJ4 H30 C20 H31 109.337 1.50 -HJ4 H30 C20 H32 109.337 1.50 -HJ4 H31 C20 H32 109.337 1.50 -HJ4 C21 C22 C23 104.122 1.50 -HJ4 C21 C22 H33 110.972 1.50 -HJ4 C21 C22 H34 110.972 1.50 -HJ4 C23 C22 H33 111.069 1.50 -HJ4 C23 C22 H34 111.069 1.50 -HJ4 H33 C22 H34 109.060 1.50 -HJ4 C26 C25 C24 175.946 2.62 -HJ4 C27 C26 C25 180.000 3.00 -HJ4 C27 C28 H35 109.544 1.50 -HJ4 C27 C28 H36 109.544 1.50 -HJ4 C27 C28 H37 109.544 1.50 -HJ4 H35 C28 H36 109.377 1.50 -HJ4 H35 C28 H37 109.377 1.50 -HJ4 H36 C28 H37 109.377 1.50 -HJ4 C27 C29 H38 109.544 1.50 -HJ4 C27 C29 H39 109.544 1.50 -HJ4 C27 C29 H40 109.544 1.50 -HJ4 H38 C29 H39 109.377 1.50 -HJ4 H38 C29 H40 109.377 1.50 -HJ4 H39 C29 H40 109.377 1.50 -HJ4 C24 O31 H41 107.535 3.00 +HJ4 O1 C2 C36 121.782 1.50 +HJ4 O1 C2 C3 121.847 1.50 +HJ4 C36 C2 C3 116.372 1.50 +HJ4 C2 C3 C4 113.220 3.00 +HJ4 C2 C3 H1 109.053 1.50 +HJ4 C2 C3 H2 109.053 1.50 +HJ4 C4 C3 H1 109.467 1.50 +HJ4 C4 C3 H2 109.467 1.50 +HJ4 H1 C3 H2 107.914 2.91 +HJ4 C3 C4 C5 111.706 3.00 +HJ4 C3 C4 H3 108.900 1.50 +HJ4 C3 C4 H4 108.900 1.50 +HJ4 C5 C4 H3 109.008 1.50 +HJ4 C5 C4 H4 109.008 1.50 +HJ4 H3 C4 H4 107.583 1.50 +HJ4 C35 C5 C4 120.260 3.00 +HJ4 C35 C5 C6 118.375 3.00 +HJ4 C4 C5 C6 121.365 3.00 +HJ4 C5 C6 C32 120.731 3.00 +HJ4 C5 C6 C7 123.438 3.00 +HJ4 C32 C6 C7 115.831 2.75 +HJ4 C6 C7 C18 111.947 3.00 +HJ4 C6 C7 C9 111.803 2.66 +HJ4 C6 C7 H5 106.545 2.72 +HJ4 C18 C7 C9 112.094 3.00 +HJ4 C18 C7 H5 107.638 1.50 +HJ4 C9 C7 H5 106.651 3.00 +HJ4 C10 C11 C12 120.947 1.50 +HJ4 C10 C11 H6 119.793 1.50 +HJ4 C12 C11 H6 119.260 1.50 +HJ4 C16 C12 C11 117.425 2.01 +HJ4 C16 C12 N13 121.288 1.50 +HJ4 C11 C12 N13 121.288 1.50 +HJ4 C12 N13 C15 121.114 1.50 +HJ4 C12 N13 C14 121.114 1.50 +HJ4 C15 N13 C14 117.772 3.00 +HJ4 N13 C15 H7 109.603 1.50 +HJ4 N13 C15 H8 109.603 1.50 +HJ4 N13 C15 H9 109.603 1.50 +HJ4 H7 C15 H8 109.349 2.63 +HJ4 H7 C15 H9 109.349 2.63 +HJ4 H8 C15 H9 109.349 2.63 +HJ4 C17 C16 C12 120.947 1.50 +HJ4 C17 C16 H10 119.793 1.50 +HJ4 C12 C16 H10 119.260 1.50 +HJ4 C9 C17 C16 121.479 1.50 +HJ4 C9 C17 H11 119.293 1.50 +HJ4 C16 C17 H11 119.229 1.50 +HJ4 C7 C18 C19 111.389 3.00 +HJ4 C7 C18 H12 108.769 1.50 +HJ4 C7 C18 H13 108.769 1.50 +HJ4 C19 C18 H12 108.788 1.50 +HJ4 C19 C18 H13 108.788 1.50 +HJ4 H12 C18 H13 107.946 1.50 +HJ4 C21 C19 C18 107.545 1.50 +HJ4 C21 C19 C24 99.905 1.50 +HJ4 C21 C19 C20 112.338 1.50 +HJ4 C18 C19 C24 116.999 1.50 +HJ4 C18 C19 C20 110.391 1.50 +HJ4 C24 C19 C20 108.060 1.50 +HJ4 C32 C21 C22 119.824 1.50 +HJ4 C32 C21 C19 112.991 1.50 +HJ4 C32 C21 H14 106.089 1.50 +HJ4 C22 C21 C19 103.857 1.50 +HJ4 C22 C21 H14 106.275 1.50 +HJ4 C19 C21 H14 106.424 1.59 +HJ4 C22 C23 C24 104.595 3.00 +HJ4 C22 C23 H15 110.399 1.50 +HJ4 C22 C23 H16 110.399 1.50 +HJ4 C24 C23 H15 110.302 1.74 +HJ4 C24 C23 H16 110.302 1.74 +HJ4 H15 C23 H16 108.565 1.50 +HJ4 C23 C24 C25 109.576 2.61 +HJ4 C23 C24 C19 102.906 1.50 +HJ4 C23 C24 O31 110.364 3.00 +HJ4 C25 C24 C19 112.199 1.50 +HJ4 C25 C24 O31 108.593 1.50 +HJ4 C19 C24 O31 112.820 3.00 +HJ4 C30 C27 C29 109.573 2.50 +HJ4 C30 C27 C26 109.116 1.50 +HJ4 C30 C27 C28 109.573 2.50 +HJ4 C29 C27 C26 109.116 1.50 +HJ4 C29 C27 C28 109.573 2.50 +HJ4 C26 C27 C28 109.116 1.50 +HJ4 C27 C30 H17 109.535 1.50 +HJ4 C27 C30 H18 109.535 1.50 +HJ4 C27 C30 H19 109.535 1.50 +HJ4 H17 C30 H18 109.371 1.86 +HJ4 H17 C30 H19 109.371 1.86 +HJ4 H18 C30 H19 109.371 1.86 +HJ4 C33 C32 C6 112.362 1.50 +HJ4 C33 C32 C21 111.702 1.50 +HJ4 C33 C32 H20 107.292 1.50 +HJ4 C6 C32 C21 109.496 2.25 +HJ4 C6 C32 H20 107.335 1.50 +HJ4 C21 C32 H20 107.814 1.50 +HJ4 C34 C33 C32 111.591 2.62 +HJ4 C34 C33 H21 109.257 1.50 +HJ4 C34 C33 H22 109.257 1.50 +HJ4 C32 C33 H21 109.507 1.50 +HJ4 C32 C33 H22 109.507 1.50 +HJ4 H21 C33 H22 107.996 1.50 +HJ4 C35 C34 C33 111.289 3.00 +HJ4 C35 C34 H23 109.222 1.50 +HJ4 C35 C34 H24 109.222 1.50 +HJ4 C33 C34 H23 109.247 1.50 +HJ4 C33 C34 H24 109.247 1.50 +HJ4 H23 C34 H24 107.919 1.50 +HJ4 C36 C35 C34 120.977 1.87 +HJ4 C36 C35 C5 118.208 3.00 +HJ4 C34 C35 C5 120.815 3.00 +HJ4 C2 C36 C35 123.447 1.50 +HJ4 C2 C36 H25 117.353 1.50 +HJ4 C35 C36 H25 119.200 1.50 +HJ4 C7 C9 C17 121.138 3.00 +HJ4 C7 C9 C10 121.138 3.00 +HJ4 C17 C9 C10 117.723 1.50 +HJ4 C9 C10 C11 121.479 1.50 +HJ4 C9 C10 H26 119.293 1.50 +HJ4 C11 C10 H26 119.229 1.50 +HJ4 N13 C14 H27 109.603 1.50 +HJ4 N13 C14 H28 109.603 1.50 +HJ4 N13 C14 H29 109.603 1.50 +HJ4 H27 C14 H28 109.349 2.63 +HJ4 H27 C14 H29 109.349 2.63 +HJ4 H28 C14 H29 109.349 2.63 +HJ4 C19 C20 H30 109.711 1.50 +HJ4 C19 C20 H31 109.711 1.50 +HJ4 C19 C20 H32 109.711 1.50 +HJ4 H30 C20 H31 109.325 1.85 +HJ4 H30 C20 H32 109.325 1.85 +HJ4 H31 C20 H32 109.325 1.85 +HJ4 C21 C22 C23 104.217 1.50 +HJ4 C21 C22 H33 110.993 1.50 +HJ4 C21 C22 H34 110.993 1.50 +HJ4 C23 C22 H33 111.001 1.50 +HJ4 C23 C22 H34 111.001 1.50 +HJ4 H33 C22 H34 108.868 2.99 +HJ4 C26 C25 C24 180.000 3.00 +HJ4 C27 C26 C25 180.000 3.00 +HJ4 C27 C28 H35 109.535 1.50 +HJ4 C27 C28 H36 109.535 1.50 +HJ4 C27 C28 H37 109.535 1.50 +HJ4 H35 C28 H36 109.371 1.86 +HJ4 H35 C28 H37 109.371 1.86 +HJ4 H36 C28 H37 109.371 1.86 +HJ4 C27 C29 H38 109.535 1.50 +HJ4 C27 C29 H39 109.535 1.50 +HJ4 C27 C29 H40 109.535 1.50 +HJ4 H38 C29 H39 109.371 1.86 +HJ4 H38 C29 H40 109.371 1.86 +HJ4 H39 C29 H40 109.371 1.86 +HJ4 C24 O31 H41 108.808 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -357,42 +440,42 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HJ4 sp2_sp3_22 O1 C2 C3 C4 180.000 10.0 6 -HJ4 sp2_sp2_3 O1 C2 C36 C35 180.000 5.0 2 -HJ4 const_13 C12 C16 C17 C9 0.000 10.0 2 -HJ4 const_10 C16 C17 C9 C7 180.000 10.0 2 -HJ4 sp3_sp3_21 C7 C18 C19 C20 180.000 10.0 3 -HJ4 sp3_sp3_16 C20 C19 C21 C32 180.000 10.0 3 -HJ4 sp3_sp3_125 C20 C19 C24 C25 60.000 10.0 3 -HJ4 sp3_sp3_127 C21 C19 C20 H30 180.000 10.0 3 -HJ4 sp3_sp3_5 C22 C21 C32 C33 -60.000 10.0 3 -HJ4 sp3_sp3_40 C32 C21 C22 C23 180.000 10.0 3 -HJ4 sp3_sp3_56 C22 C23 C24 C25 60.000 10.0 3 -HJ4 sp3_sp3_46 C21 C22 C23 C24 60.000 10.0 3 -HJ4 sp3_sp3_137 C25 C24 O31 H41 60.000 10.0 3 -HJ4 sp3_sp3_94 C29 C27 C30 H17 60.000 10.0 3 -HJ4 sp3_sp3_112 C30 C27 C28 H35 60.000 10.0 3 -HJ4 sp3_sp3_100 C30 C27 C29 H38 180.000 10.0 3 -HJ4 sp3_sp3_82 C6 C32 C33 C34 -60.000 10.0 3 -HJ4 sp3_sp3_64 C2 C3 C4 C5 60.000 10.0 3 -HJ4 sp3_sp3_73 C32 C33 C34 C35 60.000 10.0 3 -HJ4 sp2_sp3_16 C36 C35 C34 C33 180.000 10.0 6 -HJ4 sp2_sp2_7 C34 C35 C36 C2 180.000 5.0 2 -HJ4 const_sp2_sp2_6 C11 C10 C9 C7 180.000 5.0 2 -HJ4 sp2_sp3_7 C35 C5 C4 C3 0.000 10.0 6 -HJ4 other_tor_1 C24 C25 C26 C27 180.000 10.0 1 -HJ4 sp2_sp2_9 C36 C35 C5 C4 0.000 5.0 2 -HJ4 sp2_sp2_13 C35 C5 C6 C32 0.000 5.0 2 -HJ4 sp2_sp3_1 C5 C6 C32 C33 0.000 10.0 6 -HJ4 sp2_sp3_28 C5 C6 C7 C18 180.000 10.0 6 -HJ4 sp3_sp3_28 C19 C18 C7 C6 60.000 10.0 3 -HJ4 sp2_sp3_31 C17 C9 C7 C6 150.000 10.0 6 -HJ4 const_sp2_sp2_1 C9 C10 C11 C12 0.000 5.0 2 -HJ4 const_22 C10 C11 C12 N13 180.000 10.0 2 -HJ4 const_19 N13 C12 C16 C17 180.000 10.0 2 -HJ4 sp2_sp2_17 C16 C12 N13 C15 180.000 5.0 2 -HJ4 sp2_sp3_46 C15 N13 C14 H27 180.000 10.0 6 -HJ4 sp2_sp3_40 C14 N13 C15 H7 180.000 10.0 6 +HJ4 sp2_sp3_1 O1 C2 C3 C4 180.000 20.0 6 +HJ4 sp2_sp2_1 O1 C2 C36 C35 180.000 5.0 1 +HJ4 const_0 C12 C16 C17 C9 0.000 0.0 1 +HJ4 const_1 C16 C17 C9 C7 180.000 0.0 1 +HJ4 sp3_sp3_1 C7 C18 C19 C20 180.000 10.0 3 +HJ4 sp3_sp3_2 C20 C19 C21 C32 180.000 10.0 3 +HJ4 sp3_sp3_3 C20 C19 C24 C25 60.000 10.0 3 +HJ4 sp3_sp3_4 C21 C19 C20 H30 180.000 10.0 3 +HJ4 sp3_sp3_5 C22 C21 C32 C33 -60.000 10.0 3 +HJ4 sp3_sp3_6 C32 C21 C22 C23 180.000 10.0 3 +HJ4 sp3_sp3_7 C22 C23 C24 C25 60.000 10.0 3 +HJ4 sp3_sp3_8 C21 C22 C23 C24 60.000 10.0 3 +HJ4 sp3_sp3_9 C25 C24 O31 H41 60.000 10.0 3 +HJ4 sp3_sp3_10 C29 C27 C30 H17 60.000 10.0 3 +HJ4 sp3_sp3_11 C30 C27 C28 H35 60.000 10.0 3 +HJ4 sp3_sp3_12 C30 C27 C29 H38 180.000 10.0 3 +HJ4 sp3_sp3_13 C6 C32 C33 C34 -60.000 10.0 3 +HJ4 sp3_sp3_14 C2 C3 C4 C5 60.000 10.0 3 +HJ4 sp3_sp3_15 C32 C33 C34 C35 60.000 10.0 3 +HJ4 sp2_sp3_2 C36 C35 C34 C33 180.000 20.0 6 +HJ4 sp2_sp2_2 C34 C35 C36 C2 180.000 5.0 1 +HJ4 const_2 C11 C10 C9 C7 180.000 0.0 1 +HJ4 sp2_sp3_3 C35 C5 C4 C3 0.000 20.0 6 +HJ4 sp2_sp2_3 C36 C35 C5 C4 0.000 5.0 1 +HJ4 sp2_sp2_4 C35 C5 C6 C32 0.000 5.0 1 +HJ4 sp2_sp3_4 C5 C6 C32 C33 0.000 20.0 6 +HJ4 sp2_sp3_5 C5 C6 C7 C18 180.000 20.0 6 +HJ4 sp3_sp3_16 C19 C18 C7 C6 60.000 10.0 3 +HJ4 sp2_sp3_6 C17 C9 C7 C6 150.000 20.0 6 +HJ4 const_3 C9 C10 C11 C12 0.000 0.0 1 +HJ4 const_4 C10 C11 C12 N13 180.000 0.0 1 +HJ4 const_5 N13 C12 C16 C17 180.000 0.0 1 +HJ4 sp2_sp2_5 C16 C12 N13 C15 180.000 5.0 2 +HJ4 sp2_sp3_7 C15 N13 C14 H27 180.000 20.0 6 +HJ4 sp2_sp3_8 C14 N13 C15 H7 180.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -401,72 +484,110 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -HJ4 chir_1 C7 C6 C9 C18 negative -HJ4 chir_2 C19 C24 C21 C18 positive -HJ4 chir_3 C21 C19 C32 C22 positive -HJ4 chir_4 C24 O31 C25 C19 positive -HJ4 chir_5 C27 C26 C30 C29 both -HJ4 chir_6 C32 C6 C21 C33 positive +HJ4 chir_1 C7 C6 C9 C18 negative +HJ4 chir_2 C19 C24 C21 C18 positive +HJ4 chir_3 C21 C19 C32 C22 positive +HJ4 chir_4 C24 O31 C25 C19 positive +HJ4 chir_5 C32 C6 C21 C33 positive +HJ4 chir_6 C27 C26 C30 C29 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HJ4 plan-1 C10 0.020 -HJ4 plan-1 C11 0.020 -HJ4 plan-1 C12 0.020 -HJ4 plan-1 C16 0.020 -HJ4 plan-1 C17 0.020 -HJ4 plan-1 C7 0.020 -HJ4 plan-1 C9 0.020 -HJ4 plan-1 H10 0.020 -HJ4 plan-1 H11 0.020 -HJ4 plan-1 H26 0.020 -HJ4 plan-1 H6 0.020 -HJ4 plan-1 N13 0.020 -HJ4 plan-2 C2 0.020 -HJ4 plan-2 C3 0.020 -HJ4 plan-2 C36 0.020 -HJ4 plan-2 O1 0.020 -HJ4 plan-3 C35 0.020 -HJ4 plan-3 C4 0.020 -HJ4 plan-3 C5 0.020 -HJ4 plan-3 C6 0.020 -HJ4 plan-4 C32 0.020 -HJ4 plan-4 C5 0.020 -HJ4 plan-4 C6 0.020 -HJ4 plan-4 C7 0.020 -HJ4 plan-5 C12 0.020 -HJ4 plan-5 C14 0.020 -HJ4 plan-5 C15 0.020 -HJ4 plan-5 N13 0.020 -HJ4 plan-6 C34 0.020 -HJ4 plan-6 C35 0.020 -HJ4 plan-6 C36 0.020 -HJ4 plan-6 C5 0.020 -HJ4 plan-7 C2 0.020 -HJ4 plan-7 C35 0.020 -HJ4 plan-7 C36 0.020 -HJ4 plan-7 H25 0.020 +HJ4 plan-1 C10 0.020 +HJ4 plan-1 C11 0.020 +HJ4 plan-1 C12 0.020 +HJ4 plan-1 C16 0.020 +HJ4 plan-1 C17 0.020 +HJ4 plan-1 C7 0.020 +HJ4 plan-1 C9 0.020 +HJ4 plan-1 H10 0.020 +HJ4 plan-1 H11 0.020 +HJ4 plan-1 H26 0.020 +HJ4 plan-1 H6 0.020 +HJ4 plan-1 N13 0.020 +HJ4 plan-2 C2 0.020 +HJ4 plan-2 C3 0.020 +HJ4 plan-2 C36 0.020 +HJ4 plan-2 O1 0.020 +HJ4 plan-3 C35 0.020 +HJ4 plan-3 C4 0.020 +HJ4 plan-3 C5 0.020 +HJ4 plan-3 C6 0.020 +HJ4 plan-4 C32 0.020 +HJ4 plan-4 C5 0.020 +HJ4 plan-4 C6 0.020 +HJ4 plan-4 C7 0.020 +HJ4 plan-5 C12 0.020 +HJ4 plan-5 C14 0.020 +HJ4 plan-5 C15 0.020 +HJ4 plan-5 N13 0.020 +HJ4 plan-6 C34 0.020 +HJ4 plan-6 C35 0.020 +HJ4 plan-6 C36 0.020 +HJ4 plan-6 C5 0.020 +HJ4 plan-7 C2 0.020 +HJ4 plan-7 C35 0.020 +HJ4 plan-7 C36 0.020 +HJ4 plan-7 H25 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HJ4 ring-1 C2 NO +HJ4 ring-1 C3 NO +HJ4 ring-1 C4 NO +HJ4 ring-1 C5 NO +HJ4 ring-1 C35 NO +HJ4 ring-1 C36 NO +HJ4 ring-2 C11 YES +HJ4 ring-2 C12 YES +HJ4 ring-2 C16 YES +HJ4 ring-2 C17 YES +HJ4 ring-2 C9 YES +HJ4 ring-2 C10 YES +HJ4 ring-3 C6 NO +HJ4 ring-3 C7 NO +HJ4 ring-3 C18 NO +HJ4 ring-3 C19 NO +HJ4 ring-3 C21 NO +HJ4 ring-3 C32 NO +HJ4 ring-4 C19 NO +HJ4 ring-4 C21 NO +HJ4 ring-4 C23 NO +HJ4 ring-4 C24 NO +HJ4 ring-4 C22 NO +HJ4 ring-5 C5 NO +HJ4 ring-5 C6 NO +HJ4 ring-5 C32 NO +HJ4 ring-5 C33 NO +HJ4 ring-5 C34 NO +HJ4 ring-5 C35 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -HJ4 SMILES ACDLabs 12.01 C4(CCC3=C2C(CC1(C(CCC1C2CCC3=C4)(O)C#CC(C)(C)C)C)c5ccc(cc5)N(C)C)=O -HJ4 InChI InChI 1.03 InChI=1S/C32H41NO2/c1-30(2,3)17-18-32(35)16-15-28-26-13-9-22-19-24(34)12-14-25(22)29(26)27(20-31(28,32)4)21-7-10-23(11-8-21)33(5)6/h7-8,10-11,19,26-28,35H,9,12-16,20H2,1-6H3/t26-,27+,28-,31-,32+/m0/s1 -HJ4 InChIKey InChI 1.03 MKYOYWSMPLRHDW-SSKMXYOESA-N -HJ4 SMILES_CANONICAL CACTVS 3.385 CN(C)c1ccc(cc1)[C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]4CCC5=CC(=O)CCC5=C24 -HJ4 SMILES CACTVS 3.385 CN(C)c1ccc(cc1)[CH]2C[C]3(C)[CH](CC[C]3(O)C#CC(C)(C)C)[CH]4CCC5=CC(=O)CCC5=C24 -HJ4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C#CC(C)(C)C)O)c5ccc(cc5)N(C)C -HJ4 SMILES "OpenEye OEToolkits" 2.0.6 CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(C#CC(C)(C)C)O)c5ccc(cc5)N(C)C +HJ4 SMILES ACDLabs 12.01 "C4(CCC3=C2C(CC1(C(CCC1C2CCC3=C4)(O)C#CC(C)(C)C)C)c5ccc(cc5)N(C)C)=O" +HJ4 InChI InChI 1.03 "InChI=1S/C32H41NO2/c1-30(2,3)17-18-32(35)16-15-28-26-13-9-22-19-24(34)12-14-25(22)29(26)27(20-31(28,32)4)21-7-10-23(11-8-21)33(5)6/h7-8,10-11,19,26-28,35H,9,12-16,20H2,1-6H3/t26-,27+,28-,31-,32+/m0/s1" +HJ4 InChIKey InChI 1.03 MKYOYWSMPLRHDW-SSKMXYOESA-N +HJ4 SMILES_CANONICAL CACTVS 3.385 "CN(C)c1ccc(cc1)[C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]4CCC5=CC(=O)CCC5=C24" +HJ4 SMILES CACTVS 3.385 "CN(C)c1ccc(cc1)[CH]2C[C]3(C)[CH](CC[C]3(O)C#CC(C)(C)C)[CH]4CCC5=CC(=O)CCC5=C24" +HJ4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C#CC(C)(C)C)O)c5ccc(cc5)N(C)C" +HJ4 SMILES "OpenEye OEToolkits" 2.0.6 "CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(C#CC(C)(C)C)O)c5ccc(cc5)N(C)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HJ4 acedrg 243 "dictionary generator" -HJ4 acedrg_database 11 "data source" -HJ4 rdkit 2017.03.2 "Chemoinformatics tool" -HJ4 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HJ4 acedrg 326 "dictionary generator" +HJ4 acedrg_database 12 "data source" +HJ4 rdkit 2023.03.3 "Chemoinformatics tool" +HJ4 servalcat 0.4.120 'optimization tool' diff --git a/h/HJ5.cif b/h/HJ5.cif index 9d41fa687..b57c094a4 100644 --- a/h/HJ5.cif +++ b/h/HJ5.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,158 +7,229 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HJ5 HJ5 "[(1~{R})-1-[[(2~{S})-2-[[(2~{S})-1-azaniumyl-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]pent-4-ynyl]-oxidanyl-phosphoryl]-3-phenyl-propyl]azanium" NON-POLYMER 64 32 . -# +HJ5 HJ5 "[(1~{R})-1-[[(2~{S})-2-[[(2~{S})-1-azaniumyl-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]pent-4-ynyl]-oxidanyl-phosphoryl]-3-phenyl-propyl]azanium" NON-POLYMER 64 32 . + data_comp_HJ5 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HJ5 C1 C CH1 0 -618.206 377.559 453.168 -HJ5 C2 C CH2 0 -619.476 376.965 453.794 -HJ5 C3 C CH2 0 -620.551 376.600 452.770 -HJ5 C14 C CH2 0 -617.868 379.638 455.306 -HJ5 C15 C CH1 0 -617.069 380.161 456.508 -HJ5 C16 C CH2 0 -616.109 381.268 456.088 -HJ5 C17 C CSP 0 -615.077 381.506 457.107 -HJ5 C20 C C 0 -618.005 380.662 457.607 -HJ5 C21 C CSP 0 -614.260 381.765 457.918 -HJ5 C24 C CH1 0 -618.738 380.383 459.956 -HJ5 C25 C CH2 0 -619.364 379.080 460.465 -HJ5 C26 C CR6 0 -620.019 378.254 459.385 -HJ5 C27 C CR16 0 -619.406 377.107 458.893 -HJ5 C28 C CR16 0 -620.010 376.349 457.897 -HJ5 C29 C CR16 0 -621.231 376.731 457.380 -HJ5 C30 C CR16 0 -621.850 377.866 457.856 -HJ5 C31 C CR16 0 -621.248 378.625 458.853 -HJ5 C32 C C 0 -617.990 381.101 461.080 -HJ5 C4 C CR6 0 -621.901 376.297 453.375 -HJ5 C5 C CR16 0 -622.765 377.324 453.736 -HJ5 C6 C CR16 0 -624.008 377.045 454.293 -HJ5 C7 C CR16 0 -624.399 375.737 454.495 -HJ5 C8 C CR16 0 -623.552 374.708 454.142 -HJ5 C9 C CR16 0 -622.310 374.985 453.585 -HJ5 N10 N NT3 1 -617.517 376.540 452.309 -HJ5 N23 N NH1 0 -617.849 380.125 458.826 -HJ5 N34 N NT3 1 -618.582 382.305 461.701 -HJ5 O12 O O 0 -615.771 378.614 453.869 -HJ5 O13 O OH1 0 -616.928 377.108 455.510 -HJ5 O22 O O 0 -618.842 381.527 457.352 -HJ5 O33 O O 0 -616.917 380.688 461.463 -HJ5 P11 P P 0 -617.087 378.240 454.450 -HJ5 H1 H H 0 -618.482 378.314 452.586 -HJ5 H22 H H 0 -619.847 377.615 454.426 -HJ5 H2 H H 0 -619.231 376.161 454.299 -HJ5 H32 H H 0 -620.247 375.817 452.264 -HJ5 H3 H H 0 -620.647 377.345 452.139 -HJ5 H141 H H 0 -617.992 380.365 454.661 -HJ5 H14 H H 0 -618.755 379.352 455.609 -HJ5 H15 H H 0 -616.533 379.415 456.863 -HJ5 H16 H H 0 -616.613 382.102 455.935 -HJ5 H161 H H 0 -615.673 381.017 455.240 -HJ5 H21 H H 0 -613.605 382.021 458.565 -HJ5 H24 H H 0 -619.469 380.975 459.661 -HJ5 H251 H H 0 -620.036 379.299 461.145 -HJ5 H25 H H 0 -618.667 378.543 460.898 -HJ5 H27 H H 0 -618.570 376.839 459.242 -HJ5 H28 H H 0 -619.583 375.572 457.573 -HJ5 H29 H H 0 -621.641 376.216 456.703 -HJ5 H30 H H 0 -622.686 378.130 457.505 -HJ5 H31 H H 0 -621.678 379.401 459.174 -HJ5 H5 H H 0 -622.504 378.221 453.601 -HJ5 H6 H H 0 -624.585 377.753 454.533 -HJ5 H7 H H 0 -625.243 375.548 454.873 -HJ5 H8 H H 0 -623.817 373.812 454.279 -HJ5 H9 H H 0 -621.736 374.275 453.346 -HJ5 HN10 H H 0 -616.634 376.826 452.115 -HJ5 HN11 H H 0 -617.990 376.429 451.495 -HJ5 HN12 H H 0 -617.478 375.707 452.759 -HJ5 HN23 H H 0 -617.169 379.595 458.960 -HJ5 HN31 H H 0 -618.288 382.375 462.550 -HJ5 HN32 H H 0 -619.479 382.226 461.691 -HJ5 HN33 H H 0 -618.329 383.028 461.226 -HJ5 H4 H H 0 -617.400 377.239 456.190 +HJ5 C1 C1 C CH1 0 -618.152 377.525 453.186 +HJ5 C2 C2 C CH2 0 -619.409 376.822 453.750 +HJ5 C3 C3 C CH2 0 -620.546 376.518 452.766 +HJ5 C14 C4 C CH2 0 -617.924 379.576 455.354 +HJ5 C15 C5 C CH1 0 -617.119 380.213 456.517 +HJ5 C16 C6 C CH2 0 -616.171 381.344 456.066 +HJ5 C17 C7 C CSP 0 -615.262 381.766 457.137 +HJ5 C20 C8 C C 0 -618.053 380.700 457.631 +HJ5 C21 C9 C CSP 0 -614.536 382.105 458.000 +HJ5 C24 C10 C CH1 0 -618.697 380.419 460.052 +HJ5 C25 C11 C CH2 0 -619.459 379.132 460.426 +HJ5 C26 C12 C CR6 0 -620.190 378.445 459.294 +HJ5 C27 C13 C CR16 0 -619.619 377.369 458.620 +HJ5 C28 C14 C CR16 0 -620.291 376.741 457.583 +HJ5 C29 C15 C CR16 0 -621.540 377.173 457.206 +HJ5 C30 C16 C CR16 0 -622.123 378.232 457.860 +HJ5 C31 C17 C CR16 0 -621.457 378.865 458.897 +HJ5 C32 C18 C C 0 -617.873 380.933 461.239 +HJ5 C4 C19 C CR6 0 -621.856 376.130 453.415 +HJ5 C5 C20 C CR16 0 -622.864 377.070 453.612 +HJ5 C6 C21 C CR16 0 -624.064 376.711 454.206 +HJ5 C7 C22 C CR16 0 -624.276 375.415 454.610 +HJ5 C8 C23 C CR16 0 -623.294 374.472 454.425 +HJ5 C9 C24 C CR16 0 -622.092 374.823 453.830 +HJ5 N10 N1 N NT3 1 -617.322 376.609 452.320 +HJ5 N23 N2 N NH1 0 -617.849 380.218 458.879 +HJ5 N34 N3 N NT3 1 -618.367 382.059 462.005 +HJ5 O12 O1 O O 0 -615.793 378.706 453.893 +HJ5 O13 O2 O OH1 0 -616.863 377.077 455.526 +HJ5 O22 O3 O O 0 -618.942 381.522 457.372 +HJ5 O33 O4 O O 0 -616.818 380.421 461.551 +HJ5 P11 P1 P P 0 -617.070 378.222 454.490 +HJ5 H1 H1 H H 0 -618.452 378.280 452.616 +HJ5 H22 H22 H H 0 -619.125 375.975 454.158 +HJ5 H2 H2 H H 0 -619.775 377.377 454.470 +HJ5 H32 H32 H H 0 -620.692 377.306 452.201 +HJ5 H3 H3 H H 0 -620.258 375.793 452.174 +HJ5 H141 H141 H H 0 -618.762 379.208 455.710 +HJ5 H14 H14 H H 0 -618.158 380.271 454.700 +HJ5 H15 H15 H H 0 -616.545 379.495 456.881 +HJ5 H16 H16 H H 0 -616.704 382.117 455.773 +HJ5 H161 H161 H H 0 -615.637 381.037 455.297 +HJ5 H21 H21 H H 0 -613.949 382.380 458.699 +HJ5 H24 H24 H H 0 -619.370 381.111 459.835 +HJ5 H251 H251 H H 0 -618.820 378.500 460.818 +HJ5 H25 H25 H H 0 -620.106 379.351 461.127 +HJ5 H27 H27 H H 0 -618.761 377.066 458.871 +HJ5 H28 H28 H H 0 -619.889 376.013 457.135 +HJ5 H29 H29 H H 0 -621.997 376.743 456.500 +HJ5 H30 H30 H H 0 -622.981 378.530 457.602 +HJ5 H31 H31 H H 0 -621.864 379.592 459.340 +HJ5 H5 H5 H H 0 -622.727 377.963 453.337 +HJ5 H6 H6 H H 0 -624.737 377.361 454.333 +HJ5 H7 H7 H H 0 -625.094 375.173 455.015 +HJ5 H8 H8 H H 0 -623.438 373.581 454.702 +HJ5 H9 H9 H H 0 -621.423 374.168 453.707 +HJ5 HN10 HN10 H H 0 -616.544 377.071 452.039 +HJ5 HN11 HN11 H H 0 -617.806 376.336 451.552 +HJ5 HN12 HN12 H H 0 -617.059 375.839 452.808 +HJ5 HN23 HN23 H H 0 -617.131 379.741 459.033 +HJ5 HN31 HN31 H H 0 -619.247 382.194 461.850 +HJ5 HN32 HN32 H H 0 -617.913 382.804 461.779 +HJ5 HN33 HN33 H H 0 -618.250 381.902 462.886 +HJ5 H4 H4 H H 0 -616.271 377.244 456.187 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HJ5 C1 C(CCHH)(PCOO)(NH3)(H) +HJ5 C2 C(CC[6a]HH)(CHNP)(H)2 +HJ5 C3 C(C[6a]C[6a]2)(CCHH)(H)2 +HJ5 C14 C(CCCH)(PCOO)(H)2 +HJ5 C15 C(CCHH)(CHHP)(CNO)(H) +HJ5 C16 C(CCCH)(CC)(H)2 +HJ5 C17 C(CCHH)(CH) +HJ5 C20 C(CCCH)(NCH)(O) +HJ5 C21 C(CC)(H) +HJ5 C24 C(CC[6a]HH)(CNO)(NCH)(H) +HJ5 C25 C(C[6a]C[6a]2)(CCHN)(H)2 +HJ5 C26 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +HJ5 C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +HJ5 C28 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +HJ5 C29 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +HJ5 C30 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +HJ5 C31 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +HJ5 C32 C(CCHN)(NH3)(O) +HJ5 C4 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +HJ5 C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +HJ5 C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +HJ5 C7 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +HJ5 C8 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +HJ5 C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +HJ5 N10 N(CCHP)(H)3 +HJ5 N23 N(CCCH)(CCO)(H) +HJ5 N34 N(CCO)(H)3 +HJ5 O12 O(PCCO) +HJ5 O13 O(PCCO)(H) +HJ5 O22 O(CCN) +HJ5 O33 O(CCN) +HJ5 P11 P(CCHH)(CCHN)(OH)(O) +HJ5 H1 H(CCNP) +HJ5 H22 H(CCCH) +HJ5 H2 H(CCCH) +HJ5 H32 H(CC[6a]CH) +HJ5 H3 H(CC[6a]CH) +HJ5 H141 H(CCHP) +HJ5 H14 H(CCHP) +HJ5 H15 H(CC3) +HJ5 H16 H(CCCH) +HJ5 H161 H(CCCH) +HJ5 H21 H(CC) +HJ5 H24 H(CCCN) +HJ5 H251 H(CC[6a]CH) +HJ5 H25 H(CC[6a]CH) +HJ5 H27 H(C[6a]C[6a]2) +HJ5 H28 H(C[6a]C[6a]2) +HJ5 H29 H(C[6a]C[6a]2) +HJ5 H30 H(C[6a]C[6a]2) +HJ5 H31 H(C[6a]C[6a]2) +HJ5 H5 H(C[6a]C[6a]2) +HJ5 H6 H(C[6a]C[6a]2) +HJ5 H7 H(C[6a]C[6a]2) +HJ5 H8 H(C[6a]C[6a]2) +HJ5 H9 H(C[6a]C[6a]2) +HJ5 HN10 H(NCHH) +HJ5 HN11 H(NCHH) +HJ5 HN12 H(NCHH) +HJ5 HN23 H(NCC) +HJ5 HN31 H(NCHH) +HJ5 HN32 H(NCHH) +HJ5 HN33 H(NCHH) +HJ5 H4 H(OP) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HJ5 C1 N10 SINGLE n 1.499 0.0101 1.499 0.0101 -HJ5 C3 C4 SINGLE n 1.510 0.0100 1.510 0.0100 -HJ5 C2 C3 SINGLE n 1.528 0.0200 1.528 0.0200 -HJ5 C1 C2 SINGLE n 1.533 0.0153 1.533 0.0153 -HJ5 C1 P11 SINGLE n 1.832 0.0107 1.832 0.0107 -HJ5 C4 C5 DOUBLE y 1.385 0.0111 1.385 0.0111 -HJ5 C4 C9 SINGLE y 1.385 0.0111 1.385 0.0111 -HJ5 O12 P11 DOUBLE n 1.485 0.0198 1.485 0.0198 -HJ5 C5 C6 SINGLE y 1.386 0.0100 1.386 0.0100 -HJ5 C8 C9 DOUBLE y 1.386 0.0100 1.386 0.0100 -HJ5 C6 C7 DOUBLE y 1.376 0.0124 1.376 0.0124 -HJ5 O13 P11 SINGLE n 1.557 0.0168 1.557 0.0168 -HJ5 C14 P11 SINGLE n 1.814 0.0200 1.814 0.0200 -HJ5 C7 C8 SINGLE y 1.374 0.0127 1.374 0.0127 -HJ5 C14 C15 SINGLE n 1.530 0.0135 1.530 0.0135 -HJ5 C15 C16 SINGLE n 1.520 0.0145 1.520 0.0145 -HJ5 C16 C17 SINGLE n 1.467 0.0186 1.467 0.0186 -HJ5 C15 C20 SINGLE n 1.524 0.0100 1.524 0.0100 -HJ5 C17 C21 TRIPLE n 1.180 0.0167 1.180 0.0167 -HJ5 C20 O22 DOUBLE n 1.229 0.0102 1.229 0.0102 -HJ5 C28 C29 SINGLE y 1.376 0.0124 1.376 0.0124 -HJ5 C29 C30 DOUBLE y 1.374 0.0127 1.374 0.0127 -HJ5 C20 N23 SINGLE n 1.334 0.0100 1.334 0.0100 -HJ5 C27 C28 DOUBLE y 1.386 0.0100 1.386 0.0100 -HJ5 C30 C31 SINGLE y 1.386 0.0100 1.386 0.0100 -HJ5 C26 C27 SINGLE y 1.385 0.0111 1.385 0.0111 -HJ5 C24 N23 SINGLE n 1.456 0.0100 1.456 0.0100 -HJ5 C26 C31 DOUBLE y 1.385 0.0111 1.385 0.0111 -HJ5 C25 C26 SINGLE n 1.508 0.0100 1.508 0.0100 -HJ5 C24 C25 SINGLE n 1.532 0.0110 1.532 0.0110 -HJ5 C24 C32 SINGLE n 1.529 0.0100 1.529 0.0100 -HJ5 C32 O33 DOUBLE n 1.210 0.0200 1.210 0.0200 -HJ5 C32 N34 SINGLE n 1.477 0.0200 1.477 0.0200 -HJ5 C1 H1 SINGLE n 1.089 0.0100 0.993 0.0113 -HJ5 C2 H22 SINGLE n 1.089 0.0100 0.980 0.0178 -HJ5 C2 H2 SINGLE n 1.089 0.0100 0.980 0.0178 -HJ5 C3 H32 SINGLE n 1.089 0.0100 0.981 0.0150 -HJ5 C3 H3 SINGLE n 1.089 0.0100 0.981 0.0150 -HJ5 C14 H141 SINGLE n 1.089 0.0100 0.979 0.0200 -HJ5 C14 H14 SINGLE n 1.089 0.0100 0.979 0.0200 -HJ5 C15 H15 SINGLE n 1.089 0.0100 0.986 0.0200 -HJ5 C16 H16 SINGLE n 1.089 0.0100 0.986 0.0178 -HJ5 C16 H161 SINGLE n 1.089 0.0100 0.986 0.0178 -HJ5 C21 H21 SINGLE n 1.048 0.0100 0.950 0.0200 -HJ5 C24 H24 SINGLE n 1.089 0.0100 0.988 0.0200 -HJ5 C25 H251 SINGLE n 1.089 0.0100 0.980 0.0164 -HJ5 C25 H25 SINGLE n 1.089 0.0100 0.980 0.0164 -HJ5 C27 H27 SINGLE n 1.082 0.0130 0.944 0.0174 -HJ5 C28 H28 SINGLE n 1.082 0.0130 0.944 0.0175 -HJ5 C29 H29 SINGLE n 1.082 0.0130 0.944 0.0161 -HJ5 C30 H30 SINGLE n 1.082 0.0130 0.944 0.0175 -HJ5 C31 H31 SINGLE n 1.082 0.0130 0.944 0.0174 -HJ5 C5 H5 SINGLE n 1.082 0.0130 0.944 0.0174 -HJ5 C6 H6 SINGLE n 1.082 0.0130 0.944 0.0175 -HJ5 C7 H7 SINGLE n 1.082 0.0130 0.944 0.0161 -HJ5 C8 H8 SINGLE n 1.082 0.0130 0.944 0.0175 -HJ5 C9 H9 SINGLE n 1.082 0.0130 0.944 0.0174 -HJ5 N10 HN10 SINGLE n 1.036 0.0160 0.948 0.0100 -HJ5 N10 HN11 SINGLE n 1.036 0.0160 0.948 0.0100 -HJ5 N10 HN12 SINGLE n 1.036 0.0160 0.948 0.0100 -HJ5 N23 HN23 SINGLE n 1.016 0.0100 0.873 0.0200 -HJ5 N34 HN31 SINGLE n 1.036 0.0160 0.901 0.0200 -HJ5 N34 HN32 SINGLE n 1.036 0.0160 0.901 0.0200 -HJ5 N34 HN33 SINGLE n 1.036 0.0160 0.901 0.0200 -HJ5 O13 H4 SINGLE n 0.970 0.0120 0.839 0.0200 +HJ5 C1 N10 SINGLE n 1.498 0.0200 1.498 0.0200 +HJ5 C3 C4 SINGLE n 1.510 0.0105 1.510 0.0105 +HJ5 C2 C3 SINGLE n 1.522 0.0200 1.522 0.0200 +HJ5 C1 C2 SINGLE n 1.538 0.0125 1.538 0.0125 +HJ5 C1 P11 SINGLE n 1.830 0.0100 1.830 0.0100 +HJ5 C4 C5 DOUBLE y 1.390 0.0116 1.390 0.0116 +HJ5 C4 C9 SINGLE y 1.390 0.0116 1.390 0.0116 +HJ5 O12 P11 DOUBLE n 1.490 0.0158 1.490 0.0158 +HJ5 C5 C6 SINGLE y 1.386 0.0131 1.386 0.0131 +HJ5 C8 C9 DOUBLE y 1.386 0.0131 1.386 0.0131 +HJ5 C6 C7 DOUBLE y 1.376 0.0151 1.376 0.0151 +HJ5 O13 P11 SINGLE n 1.556 0.0182 1.556 0.0182 +HJ5 C14 P11 SINGLE n 1.817 0.0142 1.817 0.0142 +HJ5 C7 C8 SINGLE y 1.375 0.0155 1.375 0.0155 +HJ5 C14 C15 SINGLE n 1.529 0.0196 1.529 0.0196 +HJ5 C15 C16 SINGLE n 1.539 0.0100 1.539 0.0100 +HJ5 C16 C17 SINGLE n 1.466 0.0100 1.466 0.0100 +HJ5 C15 C20 SINGLE n 1.525 0.0100 1.525 0.0100 +HJ5 C17 C21 TRIPLE n 1.178 0.0132 1.178 0.0132 +HJ5 C20 O22 DOUBLE n 1.227 0.0169 1.227 0.0169 +HJ5 C28 C29 SINGLE y 1.376 0.0151 1.376 0.0151 +HJ5 C29 C30 DOUBLE y 1.375 0.0155 1.375 0.0155 +HJ5 C20 N23 SINGLE n 1.343 0.0102 1.343 0.0102 +HJ5 C27 C28 DOUBLE y 1.386 0.0131 1.386 0.0131 +HJ5 C30 C31 SINGLE y 1.386 0.0131 1.386 0.0131 +HJ5 C26 C27 SINGLE y 1.390 0.0116 1.390 0.0116 +HJ5 C24 N23 SINGLE n 1.456 0.0100 1.456 0.0100 +HJ5 C26 C31 DOUBLE y 1.390 0.0116 1.390 0.0116 +HJ5 C25 C26 SINGLE n 1.509 0.0100 1.509 0.0100 +HJ5 C24 C25 SINGLE n 1.538 0.0126 1.538 0.0126 +HJ5 C24 C32 SINGLE n 1.530 0.0100 1.530 0.0100 +HJ5 C32 O33 DOUBLE n 1.211 0.0200 1.211 0.0200 +HJ5 C32 N34 SINGLE n 1.434 0.0200 1.434 0.0200 +HJ5 C1 H1 SINGLE n 1.092 0.0100 0.992 0.0178 +HJ5 C2 H22 SINGLE n 1.092 0.0100 0.982 0.0192 +HJ5 C2 H2 SINGLE n 1.092 0.0100 0.982 0.0192 +HJ5 C3 H32 SINGLE n 1.092 0.0100 0.979 0.0139 +HJ5 C3 H3 SINGLE n 1.092 0.0100 0.979 0.0139 +HJ5 C14 H141 SINGLE n 1.092 0.0100 0.981 0.0162 +HJ5 C14 H14 SINGLE n 1.092 0.0100 0.981 0.0162 +HJ5 C15 H15 SINGLE n 1.092 0.0100 0.990 0.0200 +HJ5 C16 H16 SINGLE n 1.092 0.0100 0.984 0.0200 +HJ5 C16 H161 SINGLE n 1.092 0.0100 0.984 0.0200 +HJ5 C21 H21 SINGLE n 1.044 0.0220 0.953 0.0200 +HJ5 C24 H24 SINGLE n 1.092 0.0100 0.991 0.0200 +HJ5 C25 H251 SINGLE n 1.092 0.0100 0.979 0.0110 +HJ5 C25 H25 SINGLE n 1.092 0.0100 0.979 0.0110 +HJ5 C27 H27 SINGLE n 1.085 0.0150 0.944 0.0143 +HJ5 C28 H28 SINGLE n 1.085 0.0150 0.944 0.0180 +HJ5 C29 H29 SINGLE n 1.085 0.0150 0.944 0.0170 +HJ5 C30 H30 SINGLE n 1.085 0.0150 0.944 0.0180 +HJ5 C31 H31 SINGLE n 1.085 0.0150 0.944 0.0143 +HJ5 C5 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +HJ5 C6 H6 SINGLE n 1.085 0.0150 0.944 0.0180 +HJ5 C7 H7 SINGLE n 1.085 0.0150 0.944 0.0170 +HJ5 C8 H8 SINGLE n 1.085 0.0150 0.944 0.0180 +HJ5 C9 H9 SINGLE n 1.085 0.0150 0.944 0.0143 +HJ5 N10 HN10 SINGLE n 1.018 0.0520 0.948 0.0100 +HJ5 N10 HN11 SINGLE n 1.018 0.0520 0.948 0.0100 +HJ5 N10 HN12 SINGLE n 1.018 0.0520 0.948 0.0100 +HJ5 N23 HN23 SINGLE n 1.013 0.0120 0.872 0.0200 +HJ5 N34 HN31 SINGLE n 1.018 0.0520 0.902 0.0200 +HJ5 N34 HN32 SINGLE n 1.018 0.0520 0.902 0.0200 +HJ5 N34 HN33 SINGLE n 1.018 0.0520 0.902 0.0200 +HJ5 O13 H4 SINGLE n 0.972 0.0180 0.903 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -167,120 +237,121 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HJ5 N10 C1 C2 109.471 3.00 -HJ5 N10 C1 P11 112.239 3.00 -HJ5 N10 C1 H1 107.890 2.04 -HJ5 C2 C1 P11 111.410 2.87 -HJ5 C2 C1 H1 107.680 1.50 -HJ5 P11 C1 H1 107.277 1.50 -HJ5 C3 C2 C1 113.118 1.61 -HJ5 C3 C2 H22 108.750 1.50 -HJ5 C3 C2 H2 108.750 1.50 -HJ5 C1 C2 H22 108.394 1.50 -HJ5 C1 C2 H2 108.394 1.50 -HJ5 H22 C2 H2 107.715 1.50 -HJ5 C4 C3 C2 114.108 2.12 -HJ5 C4 C3 H32 108.803 1.50 -HJ5 C4 C3 H3 108.803 1.50 -HJ5 C2 C3 H32 108.612 1.50 -HJ5 C2 C3 H3 108.612 1.50 -HJ5 H32 C3 H3 107.745 1.50 -HJ5 P11 C14 C15 111.410 2.87 -HJ5 P11 C14 H141 107.633 1.97 -HJ5 P11 C14 H14 107.633 1.97 -HJ5 C15 C14 H141 108.507 1.50 -HJ5 C15 C14 H14 108.507 1.50 -HJ5 H141 C14 H14 107.498 1.50 -HJ5 C14 C15 C16 111.102 1.80 -HJ5 C14 C15 C20 110.780 2.19 -HJ5 C14 C15 H15 108.236 1.50 -HJ5 C16 C15 C20 109.657 2.52 -HJ5 C16 C15 H15 108.078 1.50 -HJ5 C20 C15 H15 108.369 1.50 -HJ5 C15 C16 C17 110.326 2.62 -HJ5 C15 C16 H16 109.297 1.50 -HJ5 C15 C16 H161 109.297 1.50 -HJ5 C17 C16 H16 109.115 1.50 -HJ5 C17 C16 H161 109.115 1.50 -HJ5 H16 C16 H161 107.947 1.50 -HJ5 C16 C17 C21 177.449 1.50 -HJ5 C15 C20 O22 121.196 1.75 -HJ5 C15 C20 N23 116.228 1.50 -HJ5 O22 C20 N23 122.576 1.50 -HJ5 C17 C21 H21 179.884 1.50 -HJ5 N23 C24 C25 111.012 1.50 -HJ5 N23 C24 C32 111.249 2.34 -HJ5 N23 C24 H24 108.047 1.50 -HJ5 C25 C24 C32 111.217 1.82 -HJ5 C25 C24 H24 108.341 1.50 -HJ5 C32 C24 H24 107.798 1.50 -HJ5 C26 C25 C24 113.550 1.83 -HJ5 C26 C25 H251 108.862 1.50 -HJ5 C26 C25 H25 108.862 1.50 -HJ5 C24 C25 H251 108.810 1.50 -HJ5 C24 C25 H25 108.810 1.50 -HJ5 H251 C25 H25 107.782 1.50 -HJ5 C27 C26 C31 118.059 1.50 -HJ5 C27 C26 C25 120.970 1.50 -HJ5 C31 C26 C25 120.970 1.50 -HJ5 C28 C27 C26 120.624 1.50 -HJ5 C28 C27 H27 119.786 1.50 -HJ5 C26 C27 H27 119.591 1.50 -HJ5 C29 C28 C27 120.325 1.50 -HJ5 C29 C28 H28 119.883 1.50 -HJ5 C27 C28 H28 119.792 1.50 -HJ5 C28 C29 C30 120.043 1.50 -HJ5 C28 C29 H29 119.979 1.50 -HJ5 C30 C29 H29 119.979 1.50 -HJ5 C29 C30 C31 120.325 1.50 -HJ5 C29 C30 H30 119.883 1.50 -HJ5 C31 C30 H30 119.792 1.50 -HJ5 C30 C31 C26 120.624 1.50 -HJ5 C30 C31 H31 119.786 1.50 -HJ5 C26 C31 H31 119.591 1.50 -HJ5 C24 C32 O33 120.452 1.50 -HJ5 C24 C32 N34 119.774 3.00 -HJ5 O33 C32 N34 119.774 3.00 -HJ5 C3 C4 C5 120.970 1.50 -HJ5 C3 C4 C9 120.970 1.50 -HJ5 C5 C4 C9 118.060 1.50 -HJ5 C4 C5 C6 120.624 1.50 -HJ5 C4 C5 H5 119.591 1.50 -HJ5 C6 C5 H5 119.786 1.50 -HJ5 C5 C6 C7 120.325 1.50 -HJ5 C5 C6 H6 119.792 1.50 -HJ5 C7 C6 H6 119.883 1.50 -HJ5 C6 C7 C8 120.043 1.50 -HJ5 C6 C7 H7 119.979 1.50 -HJ5 C8 C7 H7 119.979 1.50 -HJ5 C9 C8 C7 120.325 1.50 -HJ5 C9 C8 H8 119.792 1.50 -HJ5 C7 C8 H8 119.883 1.50 -HJ5 C4 C9 C8 120.624 1.50 -HJ5 C4 C9 H9 119.591 1.50 -HJ5 C8 C9 H9 119.786 1.50 -HJ5 C1 N10 HN10 109.972 1.73 -HJ5 C1 N10 HN11 109.972 1.73 -HJ5 C1 N10 HN12 109.972 1.73 -HJ5 HN10 N10 HN11 108.994 1.50 -HJ5 HN10 N10 HN12 108.994 1.50 -HJ5 HN11 N10 HN12 108.994 1.50 -HJ5 C20 N23 C24 122.151 1.76 -HJ5 C20 N23 HN23 119.062 2.34 -HJ5 C24 N23 HN23 118.787 1.50 -HJ5 C32 N34 HN31 107.481 3.00 -HJ5 C32 N34 HN32 107.481 3.00 -HJ5 C32 N34 HN33 107.481 3.00 -HJ5 HN31 N34 HN32 108.863 3.00 -HJ5 HN31 N34 HN33 108.863 3.00 -HJ5 HN32 N34 HN33 108.863 3.00 -HJ5 P11 O13 H4 112.398 3.00 -HJ5 C1 P11 O12 110.326 3.00 -HJ5 C1 P11 O13 105.177 2.72 -HJ5 C1 P11 C14 109.194 3.00 -HJ5 O12 P11 O13 110.226 3.00 -HJ5 O12 P11 C14 110.326 3.00 -HJ5 O13 P11 C14 105.177 2.72 +HJ5 N10 C1 C2 109.176 3.00 +HJ5 N10 C1 P11 110.911 3.00 +HJ5 N10 C1 H1 107.528 3.00 +HJ5 C2 C1 P11 111.429 3.00 +HJ5 C2 C1 H1 107.559 2.60 +HJ5 P11 C1 H1 107.496 1.50 +HJ5 C3 C2 C1 113.530 3.00 +HJ5 C3 C2 H22 108.751 1.82 +HJ5 C3 C2 H2 108.751 1.82 +HJ5 C1 C2 H22 108.407 1.50 +HJ5 C1 C2 H2 108.407 1.50 +HJ5 H22 C2 H2 107.693 2.03 +HJ5 C4 C3 C2 114.117 3.00 +HJ5 C4 C3 H32 108.886 1.50 +HJ5 C4 C3 H3 108.886 1.50 +HJ5 C2 C3 H32 108.640 1.50 +HJ5 C2 C3 H3 108.640 1.50 +HJ5 H32 C3 H3 107.667 2.49 +HJ5 P11 C14 C15 111.429 3.00 +HJ5 P11 C14 H141 107.633 3.00 +HJ5 P11 C14 H14 107.633 3.00 +HJ5 C15 C14 H141 108.613 1.50 +HJ5 C15 C14 H14 108.613 1.50 +HJ5 H141 C14 H14 107.630 1.50 +HJ5 C14 C15 C16 110.944 2.88 +HJ5 C14 C15 C20 110.797 3.00 +HJ5 C14 C15 H15 108.195 2.56 +HJ5 C16 C15 C20 109.882 3.00 +HJ5 C16 C15 H15 107.263 1.66 +HJ5 C20 C15 H15 108.483 1.50 +HJ5 C15 C16 C17 111.981 1.50 +HJ5 C15 C16 H16 109.294 1.50 +HJ5 C15 C16 H161 109.294 1.50 +HJ5 C17 C16 H16 109.158 1.50 +HJ5 C17 C16 H161 109.158 1.50 +HJ5 H16 C16 H161 107.921 1.50 +HJ5 C16 C17 C21 180.000 3.00 +HJ5 C15 C20 O22 121.264 2.25 +HJ5 C15 C20 N23 116.542 2.02 +HJ5 O22 C20 N23 122.194 1.57 +HJ5 C17 C21 H21 180.000 3.00 +HJ5 N23 C24 C25 110.977 1.90 +HJ5 N23 C24 C32 111.097 3.00 +HJ5 N23 C24 H24 107.924 1.80 +HJ5 C25 C24 C32 111.538 2.72 +HJ5 C25 C24 H24 108.342 2.27 +HJ5 C32 C24 H24 108.020 2.65 +HJ5 C26 C25 C24 113.470 3.00 +HJ5 C26 C25 H251 108.859 1.50 +HJ5 C26 C25 H25 108.859 1.50 +HJ5 C24 C25 H251 108.697 1.50 +HJ5 C24 C25 H25 108.697 1.50 +HJ5 H251 C25 H25 107.843 2.16 +HJ5 C27 C26 C31 118.071 1.50 +HJ5 C27 C26 C25 120.965 1.50 +HJ5 C31 C26 C25 120.965 1.50 +HJ5 C28 C27 C26 120.673 1.50 +HJ5 C28 C27 H27 119.763 1.50 +HJ5 C26 C27 H27 119.564 1.50 +HJ5 C29 C28 C27 120.297 1.50 +HJ5 C29 C28 H28 119.907 1.50 +HJ5 C27 C28 H28 119.796 1.50 +HJ5 C28 C29 C30 119.995 1.50 +HJ5 C28 C29 H29 120.000 1.50 +HJ5 C30 C29 H29 120.000 1.50 +HJ5 C29 C30 C31 120.297 1.50 +HJ5 C29 C30 H30 119.907 1.50 +HJ5 C31 C30 H30 119.796 1.50 +HJ5 C30 C31 C26 120.673 1.50 +HJ5 C30 C31 H31 119.763 1.50 +HJ5 C26 C31 H31 119.564 1.50 +HJ5 C24 C32 O33 122.288 1.58 +HJ5 C24 C32 N34 115.028 3.00 +HJ5 O33 C32 N34 122.685 3.00 +HJ5 C3 C4 C5 120.965 1.50 +HJ5 C3 C4 C9 120.965 1.50 +HJ5 C5 C4 C9 118.071 1.50 +HJ5 C4 C5 C6 120.673 1.50 +HJ5 C4 C5 H5 119.564 1.50 +HJ5 C6 C5 H5 119.763 1.50 +HJ5 C5 C6 C7 120.297 1.50 +HJ5 C5 C6 H6 119.796 1.50 +HJ5 C7 C6 H6 119.907 1.50 +HJ5 C6 C7 C8 119.995 1.50 +HJ5 C6 C7 H7 120.000 1.50 +HJ5 C8 C7 H7 120.000 1.50 +HJ5 C9 C8 C7 120.297 1.50 +HJ5 C9 C8 H8 119.796 1.50 +HJ5 C7 C8 H8 119.907 1.50 +HJ5 C4 C9 C8 120.673 1.50 +HJ5 C4 C9 H9 119.564 1.50 +HJ5 C8 C9 H9 119.763 1.50 +HJ5 C1 N10 HN10 109.894 2.75 +HJ5 C1 N10 HN11 109.894 2.75 +HJ5 C1 N10 HN12 109.894 2.75 +HJ5 HN10 N10 HN11 108.994 1.50 +HJ5 HN10 N10 HN12 108.994 1.50 +HJ5 HN11 N10 HN12 108.994 1.50 +HJ5 C20 N23 C24 122.308 2.97 +HJ5 C20 N23 HN23 118.565 3.00 +HJ5 C24 N23 HN23 119.127 3.00 +HJ5 C32 N34 HN31 109.843 1.50 +HJ5 C32 N34 HN32 109.843 1.50 +HJ5 C32 N34 HN33 109.843 1.50 +HJ5 HN31 N34 HN32 108.980 1.83 +HJ5 HN31 N34 HN33 108.980 1.83 +HJ5 HN32 N34 HN33 108.980 1.83 +HJ5 P11 O13 H4 115.229 3.00 +HJ5 C1 P11 O12 110.433 3.00 +HJ5 C1 P11 O13 105.303 3.00 +HJ5 C1 P11 C14 108.679 3.00 +HJ5 O12 P11 O13 113.079 1.50 +HJ5 O12 P11 C14 110.792 3.00 +HJ5 O13 P11 C14 105.303 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -291,36 +362,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HJ5 sp3_sp3_19 N10 C1 C2 C3 180.000 10.0 3 -HJ5 sp3_sp3_1 C2 C1 N10 HN10 180.000 10.0 3 -HJ5 sp3_sp3_28 N10 C1 P11 O12 180.000 10.0 3 -HJ5 sp2_sp3_20 C27 C26 C25 C24 -90.000 10.0 6 -HJ5 const_sp2_sp2_3 C25 C26 C27 C28 180.000 5.0 2 -HJ5 const_47 C25 C26 C31 C30 180.000 10.0 2 -HJ5 const_sp2_sp2_5 C26 C27 C28 C29 0.000 5.0 2 -HJ5 const_sp2_sp2_9 C27 C28 C29 C30 0.000 5.0 2 -HJ5 const_13 C28 C29 C30 C31 0.000 10.0 2 -HJ5 const_17 C29 C30 C31 C26 0.000 10.0 2 -HJ5 sp2_sp3_31 C24 C32 N34 HN31 0.000 10.0 6 -HJ5 const_23 C3 C4 C5 C6 180.000 10.0 2 -HJ5 const_43 C3 C4 C9 C8 180.000 10.0 2 -HJ5 const_25 C4 C5 C6 C7 0.000 10.0 2 -HJ5 sp3_sp3_10 C1 C2 C3 C4 180.000 10.0 3 -HJ5 const_29 C5 C6 C7 C8 0.000 10.0 2 -HJ5 const_33 C6 C7 C8 C9 0.000 10.0 2 -HJ5 const_37 C7 C8 C9 C4 0.000 10.0 2 -HJ5 sp3_sp3_37 H4 O13 P11 C1 180.000 10.0 3 -HJ5 sp2_sp3_2 C5 C4 C3 C2 -90.000 10.0 6 -HJ5 sp3_sp3_40 C15 C14 P11 C1 180.000 10.0 3 -HJ5 sp3_sp3_49 P11 C14 C15 C16 180.000 10.0 3 -HJ5 sp3_sp3_58 C14 C15 C16 C17 180.000 10.0 3 -HJ5 sp2_sp3_7 O22 C20 C15 C14 0.000 10.0 6 -HJ5 sp3_sp3_67 C21 C17 C16 C15 180.000 10.0 3 -HJ5 other_tor_1 C16 C17 C21 H21 180.000 10.0 1 -HJ5 sp2_sp2_1 C15 C20 N23 C24 180.000 5.0 2 -HJ5 sp3_sp3_70 N23 C24 C25 C26 180.000 10.0 3 -HJ5 sp2_sp3_25 O33 C32 C24 N23 0.000 10.0 6 -HJ5 sp2_sp3_13 C20 N23 C24 C25 0.000 10.0 6 +HJ5 sp3_sp3_1 N10 C1 C2 C3 180.000 10.0 3 +HJ5 sp3_sp3_2 C2 C1 N10 HN10 180.000 10.0 3 +HJ5 sp3_sp3_3 N10 C1 P11 O12 180.000 10.0 3 +HJ5 sp2_sp3_1 C27 C26 C25 C24 -90.000 20.0 6 +HJ5 const_0 C25 C26 C27 C28 180.000 0.0 1 +HJ5 const_1 C25 C26 C31 C30 180.000 0.0 1 +HJ5 const_2 C26 C27 C28 C29 0.000 0.0 1 +HJ5 const_3 C27 C28 C29 C30 0.000 0.0 1 +HJ5 const_4 C28 C29 C30 C31 0.000 0.0 1 +HJ5 const_5 C29 C30 C31 C26 0.000 0.0 1 +HJ5 sp2_sp3_2 C24 C32 N34 HN31 0.000 20.0 6 +HJ5 const_6 C3 C4 C5 C6 180.000 0.0 1 +HJ5 const_7 C3 C4 C9 C8 180.000 0.0 1 +HJ5 const_8 C4 C5 C6 C7 0.000 0.0 1 +HJ5 sp3_sp3_4 C1 C2 C3 C4 180.000 10.0 3 +HJ5 const_9 C5 C6 C7 C8 0.000 0.0 1 +HJ5 const_10 C6 C7 C8 C9 0.000 0.0 1 +HJ5 const_11 C7 C8 C9 C4 0.000 0.0 1 +HJ5 sp3_sp3_5 H4 O13 P11 C1 180.000 10.0 3 +HJ5 sp2_sp3_3 C5 C4 C3 C2 -90.000 20.0 6 +HJ5 sp3_sp3_6 C15 C14 P11 C1 180.000 10.0 3 +HJ5 sp3_sp3_7 P11 C14 C15 C16 180.000 10.0 3 +HJ5 sp3_sp3_8 C14 C15 C16 C17 180.000 10.0 3 +HJ5 sp2_sp3_4 O22 C20 C15 C14 0.000 20.0 6 +HJ5 sp2_sp2_1 C15 C20 N23 C24 180.000 5.0 2 +HJ5 sp3_sp3_9 N23 C24 C25 C26 180.000 10.0 3 +HJ5 sp2_sp3_5 O33 C32 C24 N23 0.000 20.0 6 +HJ5 sp2_sp3_6 C20 N23 C24 C25 0.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -329,69 +399,90 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -HJ5 chir_1 C1 P11 N10 C2 negative -HJ5 chir_2 C15 C14 C20 C16 positive -HJ5 chir_3 C24 N23 C32 C25 positive -HJ5 chir_4 P11 O13 O12 C1 negative +HJ5 chir_1 C1 P11 N10 C2 negative +HJ5 chir_2 C15 C14 C20 C16 positive +HJ5 chir_3 C24 N23 C32 C25 positive +HJ5 chir_4 P11 O13 O12 C1 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HJ5 plan-1 C25 0.020 -HJ5 plan-1 C26 0.020 -HJ5 plan-1 C27 0.020 -HJ5 plan-1 C28 0.020 -HJ5 plan-1 C29 0.020 -HJ5 plan-1 C30 0.020 -HJ5 plan-1 C31 0.020 -HJ5 plan-1 H27 0.020 -HJ5 plan-1 H28 0.020 -HJ5 plan-1 H29 0.020 -HJ5 plan-1 H30 0.020 -HJ5 plan-1 H31 0.020 -HJ5 plan-2 C3 0.020 -HJ5 plan-2 C4 0.020 -HJ5 plan-2 C5 0.020 -HJ5 plan-2 C6 0.020 -HJ5 plan-2 C7 0.020 -HJ5 plan-2 C8 0.020 -HJ5 plan-2 C9 0.020 -HJ5 plan-2 H5 0.020 -HJ5 plan-2 H6 0.020 -HJ5 plan-2 H7 0.020 -HJ5 plan-2 H8 0.020 -HJ5 plan-2 H9 0.020 -HJ5 plan-3 C15 0.020 -HJ5 plan-3 C20 0.020 -HJ5 plan-3 N23 0.020 -HJ5 plan-3 O22 0.020 -HJ5 plan-4 C24 0.020 -HJ5 plan-4 C32 0.020 -HJ5 plan-4 N34 0.020 -HJ5 plan-4 O33 0.020 -HJ5 plan-5 C20 0.020 -HJ5 plan-5 C24 0.020 -HJ5 plan-5 HN23 0.020 -HJ5 plan-5 N23 0.020 +HJ5 plan-1 C25 0.020 +HJ5 plan-1 C26 0.020 +HJ5 plan-1 C27 0.020 +HJ5 plan-1 C28 0.020 +HJ5 plan-1 C29 0.020 +HJ5 plan-1 C30 0.020 +HJ5 plan-1 C31 0.020 +HJ5 plan-1 H27 0.020 +HJ5 plan-1 H28 0.020 +HJ5 plan-1 H29 0.020 +HJ5 plan-1 H30 0.020 +HJ5 plan-1 H31 0.020 +HJ5 plan-2 C3 0.020 +HJ5 plan-2 C4 0.020 +HJ5 plan-2 C5 0.020 +HJ5 plan-2 C6 0.020 +HJ5 plan-2 C7 0.020 +HJ5 plan-2 C8 0.020 +HJ5 plan-2 C9 0.020 +HJ5 plan-2 H5 0.020 +HJ5 plan-2 H6 0.020 +HJ5 plan-2 H7 0.020 +HJ5 plan-2 H8 0.020 +HJ5 plan-2 H9 0.020 +HJ5 plan-3 C15 0.020 +HJ5 plan-3 C20 0.020 +HJ5 plan-3 N23 0.020 +HJ5 plan-3 O22 0.020 +HJ5 plan-4 C24 0.020 +HJ5 plan-4 C32 0.020 +HJ5 plan-4 N34 0.020 +HJ5 plan-4 O33 0.020 +HJ5 plan-5 C20 0.020 +HJ5 plan-5 C24 0.020 +HJ5 plan-5 HN23 0.020 +HJ5 plan-5 N23 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HJ5 ring-1 C26 YES +HJ5 ring-1 C27 YES +HJ5 ring-1 C28 YES +HJ5 ring-1 C29 YES +HJ5 ring-1 C30 YES +HJ5 ring-1 C31 YES +HJ5 ring-2 C4 YES +HJ5 ring-2 C5 YES +HJ5 ring-2 C6 YES +HJ5 ring-2 C7 YES +HJ5 ring-2 C8 YES +HJ5 ring-2 C9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -HJ5 InChI InChI 1.03 InChI=1S/C24H30N3O4P/c1-2-9-20(17-32(30,31)22(25)15-14-18-10-5-3-6-11-18)24(29)27-21(23(26)28)16-19-12-7-4-8-13-19/h1,3-8,10-13,20-22H,9,14-17,25H2,(H2,26,28)(H,27,29)(H,30,31)/p+2/t20-,21+,22-/m1/s1 -HJ5 InChIKey InChI 1.03 QCPJTEUURKCRNT-BHIFYINESA-P -HJ5 SMILES_CANONICAL CACTVS 3.385 "[NH3+][C@@H](CCc1ccccc1)[P](O)(=O)C[C@@H](CC#C)C(=O)N[C@@H](Cc2ccccc2)C([NH3+])=O" -HJ5 SMILES CACTVS 3.385 "[NH3+][CH](CCc1ccccc1)[P](O)(=O)C[CH](CC#C)C(=O)N[CH](Cc2ccccc2)C([NH3+])=O" -HJ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C#CC[C@H](CP(=O)([C@H](CCc1ccccc1)[NH3+])O)C(=O)N[C@@H](Cc2ccccc2)C(=O)[NH3+] -HJ5 SMILES "OpenEye OEToolkits" 2.0.6 C#CCC(CP(=O)(C(CCc1ccccc1)[NH3+])O)C(=O)NC(Cc2ccccc2)C(=O)[NH3+] +HJ5 InChI InChI 1.03 "InChI=1S/C24H30N3O4P/c1-2-9-20(17-32(30,31)22(25)15-14-18-10-5-3-6-11-18)24(29)27-21(23(26)28)16-19-12-7-4-8-13-19/h1,3-8,10-13,20-22H,9,14-17,25H2,(H2,26,28)(H,27,29)(H,30,31)/p+2/t20-,21+,22-/m1/s1" +HJ5 InChIKey InChI 1.03 QCPJTEUURKCRNT-BHIFYINESA-P +HJ5 SMILES_CANONICAL CACTVS 3.385 "[NH3+][C@@H](CCc1ccccc1)[P](O)(=O)C[C@@H](CC#C)C(=O)N[C@@H](Cc2ccccc2)C([NH3+])=O" +HJ5 SMILES CACTVS 3.385 "[NH3+][CH](CCc1ccccc1)[P](O)(=O)C[CH](CC#C)C(=O)N[CH](Cc2ccccc2)C([NH3+])=O" +HJ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C#CC[C@H](CP(=O)([C@H](CCc1ccccc1)[NH3+])O)C(=O)N[C@@H](Cc2ccccc2)C(=O)[NH3+]" +HJ5 SMILES "OpenEye OEToolkits" 2.0.6 "C#CCC(CP(=O)(C(CCc1ccccc1)[NH3+])O)C(=O)NC(Cc2ccccc2)C(=O)[NH3+]" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HJ5 acedrg 243 "dictionary generator" -HJ5 acedrg_database 11 "data source" -HJ5 rdkit 2017.03.2 "Chemoinformatics tool" -HJ5 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HJ5 acedrg 326 "dictionary generator" +HJ5 acedrg_database 12 "data source" +HJ5 rdkit 2023.03.3 "Chemoinformatics tool" +HJ5 servalcat 0.4.120 'optimization tool' diff --git a/h/HK4.cif b/h/HK4.cif index a2ea02d21..62c702988 100644 --- a/h/HK4.cif +++ b/h/HK4.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,122 +7,174 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HK4 HK4 4-[(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethynyl]-2-methoxyphenol NON-POLYMER 45 27 . -# +HK4 HK4 "4-[(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethynyl]-2-methoxyphenol" NON-POLYMER 45 27 . + data_comp_HK4 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HK4 O1 O OH1 0 7.814 -4.252 15.116 -HK4 C1 C CR6 0 8.880 -3.974 14.293 -HK4 C6 C CR6 0 8.905 -2.818 13.496 -HK4 O2 O O2 0 7.810 -2.015 13.604 -HK4 C7 C CH3 0 8.011 -0.680 14.060 -HK4 C5 C CR16 0 9.994 -2.570 12.678 -HK4 C4 C CR6 0 11.070 -3.463 12.641 -HK4 C3 C CR16 0 11.028 -4.607 13.441 -HK4 C2 C CR16 0 9.944 -4.862 14.260 -HK4 C8 C CSP 0 12.206 -3.206 11.794 -HK4 C9 C CSP 0 13.196 -3.038 11.143 -HK4 C10 C CR5 0 14.419 -2.866 10.441 -HK4 C12 C CR55 0 15.468 -3.758 10.297 -HK4 C13 C CH2 0 15.984 -5.131 10.639 -HK4 C14 C CR56 0 17.325 -5.118 9.945 -HK4 C21 C CR56 0 17.539 -3.891 9.293 -HK4 C11 C CR55 0 16.388 -3.111 9.540 -HK4 N2 N NRD5 0 16.000 -1.856 9.184 -HK4 N1 N NT1 0 14.772 -1.729 9.758 -HK4 C20 C CR16 0 18.720 -3.658 8.583 -HK4 C18 C CR6 0 19.682 -4.652 8.529 -HK4 O4 O O2 0 20.861 -4.506 7.857 -HK4 C19 C CH3 0 21.814 -3.602 8.409 -HK4 C16 C CR6 0 19.471 -5.891 9.186 -HK4 C15 C CR16 0 18.287 -6.119 9.892 -HK4 O3 O O2 0 20.488 -6.802 9.063 -HK4 C17 C CH3 0 21.096 -7.268 10.265 -HK4 H2 H H 0 7.523 -5.059 15.186 -HK4 H73 H H 0 8.547 -0.194 13.412 -HK4 H72 H H 0 8.472 -0.694 14.916 -HK4 H71 H H 0 7.151 -0.241 14.163 -HK4 H5 H H 0 10.008 -1.795 12.146 -HK4 H4 H H 0 11.747 -5.215 13.425 -HK4 H3 H H 0 9.926 -5.631 14.791 -HK4 H6 H H 0 16.080 -5.248 11.609 -HK4 H7 H H 0 15.400 -5.834 10.284 -HK4 H1 H H 0 14.284 -0.976 9.675 -HK4 H9 H H 0 18.857 -2.832 8.148 -HK4 H191 H H 0 22.038 -3.878 9.313 -HK4 H192 H H 0 21.439 -2.706 8.427 -HK4 H193 H H 0 22.616 -3.605 7.861 -HK4 H8 H H 0 18.143 -6.930 10.325 -HK4 H172 H H 0 20.452 -7.785 10.775 -HK4 H171 H H 0 21.396 -6.510 10.794 -HK4 H173 H H 0 21.858 -7.829 10.044 +HK4 O1 O1 O OH1 0 8.119 0.077 0.894 +HK4 C1 C1 C CR6 0 6.796 0.266 0.628 +HK4 C6 C6 C CR6 0 6.308 1.524 0.249 +HK4 O2 O2 O O 0 7.294 2.477 0.188 +HK4 C7 C7 C CH3 0 7.021 3.835 -0.179 +HK4 C5 C5 C CR16 0 4.957 1.670 -0.011 +HK4 C4 C4 C CR6 0 4.090 0.591 0.100 +HK4 C3 C3 C CR16 0 4.579 -0.632 0.471 +HK4 C2 C2 C CR16 0 5.935 -0.807 0.738 +HK4 C8 C8 C CSP 0 2.691 0.758 -0.173 +HK4 C9 C9 C CSP 0 1.524 0.901 -0.401 +HK4 C10 C10 C CR5 0 0.137 1.075 -0.671 +HK4 C12 C12 C CR55 0 -0.908 0.209 -0.433 +HK4 C13 C13 C CH2 0 -1.214 -1.161 0.131 +HK4 C14 C14 C CR56 0 -2.729 -1.232 -0.048 +HK4 C21 C21 C CR56 0 -3.203 -0.053 -0.636 +HK4 C11 C11 C CR55 0 -2.057 0.814 -0.861 +HK4 N2 N2 N N20 0 -1.762 2.028 -1.357 +HK4 N1 N1 N NH1 0 -0.380 2.178 -1.232 +HK4 C20 C20 C CR16 0 -4.550 0.121 -0.900 +HK4 C18 C18 C CR6 0 -5.449 -0.892 -0.577 +HK4 O4 O4 O O 0 -6.811 -0.917 -0.755 +HK4 C19 C19 C CH3 0 -7.514 0.186 -1.340 +HK4 C16 C16 C CR6 0 -4.967 -2.084 0.018 +HK4 C15 C15 C CR16 0 -3.602 -2.244 0.279 +HK4 O3 O3 O O 0 -5.980 -2.981 0.275 +HK4 C17 C17 C CH3 0 -5.728 -4.258 0.875 +HK4 H2 H2 H H 0 8.580 0.797 0.801 +HK4 H73 H73 H H 0 6.644 3.860 -1.074 +HK4 H72 H72 H H 0 7.847 4.345 -0.162 +HK4 H71 H71 H H 0 6.390 4.221 0.450 +HK4 H5 H5 H H 0 4.615 2.508 -0.266 +HK4 H4 H4 H H 0 3.994 -1.366 0.547 +HK4 H3 H3 H H 0 6.268 -1.659 0.995 +HK4 H6 H6 H H 0 -0.959 -1.224 1.079 +HK4 H7 H7 H H 0 -0.757 -1.868 -0.377 +HK4 H1 H1 H H 0 0.027 2.919 -1.503 +HK4 H9 H9 H H 0 -4.844 0.923 -1.297 +HK4 H191 H191 H H 0 -7.381 0.981 -0.799 +HK4 H192 H192 H H 0 -8.462 -0.022 -1.380 +HK4 H193 H193 H H 0 -7.181 0.344 -2.239 +HK4 H8 H8 H H 0 -3.275 -3.026 0.671 +HK4 H172 H172 H H 0 -5.126 -4.770 0.310 +HK4 H171 H171 H H 0 -6.566 -4.739 0.971 +HK4 H173 H173 H H 0 -5.326 -4.133 1.750 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HK4 O1 O(C[6a]C[6a]2)(H) +HK4 C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OH){1|C<3>,2|H<1>} +HK4 C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<2>,1|C<3>,1|H<1>} +HK4 O2 O(C[6a]C[6a]2)(CH3) +HK4 C7 C(OC[6a])(H)3 +HK4 C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +HK4 C4 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|H<1>,1|O<2>} +HK4 C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +HK4 C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|O<2>} +HK4 C8 C(C[6a]C[6a]2)(CC[5a]) +HK4 C9 C(C[5a]C[5,5a]N[5a])(CC[6a]) +HK4 C10 C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a]H)(CC){2|C<3>,2|H<1>} +HK4 C12 C[5,5a](C[5,5a]C[5,6a]N[5a])(C[5]C[5,6a]HH)(C[5a]N[5a]C){1|H<1>,2|C<3>} +HK4 C13 C[5](C[5,5a]C[5,5a]C[5a])(C[5,6a]C[5,6a]C[6a])(H)2{1|C<2>,1|H<1>,1|N<2>,1|N<3>,2|C<3>} +HK4 C14 C[5,6a](C[5,6a]C[5,5a]C[6a])(C[5]C[5,5a]HH)(C[6a]C[6a]H){1|H<1>,1|N<2>,1|O<2>,2|C<3>} +HK4 C21 C[5,6a](C[5,5a]C[5,5a]N[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|N<3>,1|O<2>,2|C<3>,3|H<1>} +HK4 C11 C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(N[5a]N[5a]){1|C<2>,2|C<3>,4|H<1>} +HK4 N2 N[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]C[5a]H){1|C<2>,1|C<4>,2|C<3>} +HK4 N1 N[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(H){1|C<3>,1|C<4>} +HK4 C20 C[6a](C[5,6a]C[5,5a]C[5,6a])(C[6a]C[6a]O)(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>} +HK4 C18 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]O)(OC){1|H<1>,2|C<3>} +HK4 O4 O(C[6a]C[6a]2)(CH3) +HK4 C19 C(OC[6a])(H)3 +HK4 C16 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|H<1>} +HK4 C15 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]O)(H){1|O<2>,2|H<1>,3|C<3>} +HK4 O3 O(C[6a]C[6a]2)(CH3) +HK4 C17 C(OC[6a])(H)3 +HK4 H2 H(OC[6a]) +HK4 H73 H(CHHO) +HK4 H72 H(CHHO) +HK4 H71 H(CHHO) +HK4 H5 H(C[6a]C[6a]2) +HK4 H4 H(C[6a]C[6a]2) +HK4 H3 H(C[6a]C[6a]2) +HK4 H6 H(C[5]C[5,5a]C[5,6a]H) +HK4 H7 H(C[5]C[5,5a]C[5,6a]H) +HK4 H1 H(N[5a]C[5a]N[5a]) +HK4 H9 H(C[6a]C[5,6a]C[6a]) +HK4 H191 H(CHHO) +HK4 H192 H(CHHO) +HK4 H193 H(CHHO) +HK4 H8 H(C[6a]C[5,6a]C[6a]) +HK4 H172 H(CHHO) +HK4 H171 H(CHHO) +HK4 H173 H(CHHO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HK4 O4 C19 SINGLE n 1.424 0.0117 1.424 0.0117 -HK4 C18 O4 SINGLE n 1.364 0.0100 1.364 0.0100 -HK4 N2 N1 SINGLE y 1.357 0.0165 1.357 0.0165 -HK4 C11 N2 DOUBLE y 1.363 0.0200 1.363 0.0200 -HK4 C20 C18 SINGLE y 1.380 0.0100 1.380 0.0100 -HK4 C21 C20 DOUBLE y 1.394 0.0100 1.394 0.0100 -HK4 C18 C16 DOUBLE y 1.413 0.0100 1.413 0.0100 -HK4 C10 N1 SINGLE y 1.369 0.0135 1.369 0.0135 -HK4 C21 C11 SINGLE n 1.416 0.0147 1.416 0.0147 -HK4 C12 C11 SINGLE y 1.380 0.0200 1.380 0.0200 -HK4 C14 C21 SINGLE y 1.399 0.0100 1.399 0.0100 -HK4 C10 C12 DOUBLE y 1.387 0.0145 1.387 0.0145 -HK4 C9 C10 SINGLE n 1.421 0.0102 1.421 0.0102 -HK4 C16 O3 SINGLE n 1.369 0.0100 1.369 0.0100 -HK4 C16 C15 SINGLE y 1.393 0.0100 1.393 0.0100 -HK4 C12 C13 SINGLE n 1.511 0.0167 1.511 0.0167 -HK4 C14 C15 DOUBLE y 1.386 0.0100 1.386 0.0100 -HK4 C13 C14 SINGLE n 1.506 0.0109 1.506 0.0109 -HK4 O3 C17 SINGLE n 1.424 0.0117 1.424 0.0117 -HK4 C8 C9 TRIPLE n 1.196 0.0144 1.196 0.0144 -HK4 C4 C8 SINGLE n 1.440 0.0103 1.440 0.0103 -HK4 C4 C3 DOUBLE y 1.394 0.0102 1.394 0.0102 -HK4 C5 C4 SINGLE y 1.397 0.0100 1.397 0.0100 -HK4 C3 C2 SINGLE y 1.379 0.0100 1.379 0.0100 -HK4 C6 C5 DOUBLE y 1.380 0.0100 1.380 0.0100 -HK4 C1 C2 DOUBLE y 1.381 0.0100 1.381 0.0100 -HK4 C1 C6 SINGLE y 1.397 0.0105 1.397 0.0105 -HK4 C6 O2 SINGLE n 1.361 0.0100 1.361 0.0100 -HK4 O1 C1 SINGLE n 1.374 0.0155 1.374 0.0155 -HK4 O2 C7 SINGLE n 1.424 0.0117 1.424 0.0117 -HK4 O1 H2 SINGLE n 0.966 0.0059 0.861 0.0200 -HK4 C7 H73 SINGLE n 1.089 0.0100 0.971 0.0157 -HK4 C7 H72 SINGLE n 1.089 0.0100 0.971 0.0157 -HK4 C7 H71 SINGLE n 1.089 0.0100 0.971 0.0157 -HK4 C5 H5 SINGLE n 1.082 0.0130 0.940 0.0117 -HK4 C3 H4 SINGLE n 1.082 0.0130 0.942 0.0184 -HK4 C2 H3 SINGLE n 1.082 0.0130 0.935 0.0102 -HK4 C13 H6 SINGLE n 1.089 0.0100 0.981 0.0155 -HK4 C13 H7 SINGLE n 1.089 0.0100 0.981 0.0155 -HK4 N1 H1 SINGLE n 1.016 0.0100 0.901 0.0200 -HK4 C20 H9 SINGLE n 1.082 0.0130 0.944 0.0183 -HK4 C19 H191 SINGLE n 1.089 0.0100 0.971 0.0157 -HK4 C19 H192 SINGLE n 1.089 0.0100 0.971 0.0157 -HK4 C19 H193 SINGLE n 1.089 0.0100 0.971 0.0157 -HK4 C15 H8 SINGLE n 1.082 0.0130 0.931 0.0100 -HK4 C17 H172 SINGLE n 1.089 0.0100 0.971 0.0157 -HK4 C17 H171 SINGLE n 1.089 0.0100 0.971 0.0157 -HK4 C17 H173 SINGLE n 1.089 0.0100 0.971 0.0157 +HK4 O4 C19 SINGLE n 1.424 0.0142 1.424 0.0142 +HK4 C18 O4 SINGLE n 1.365 0.0100 1.365 0.0100 +HK4 N2 N1 SINGLE y 1.392 0.0200 1.392 0.0200 +HK4 C11 N2 DOUBLE y 1.345 0.0200 1.345 0.0200 +HK4 C20 C18 SINGLE y 1.383 0.0107 1.383 0.0107 +HK4 C21 C20 DOUBLE y 1.386 0.0124 1.386 0.0124 +HK4 C18 C16 DOUBLE y 1.414 0.0108 1.414 0.0108 +HK4 C10 N1 SINGLE y 1.341 0.0100 1.341 0.0100 +HK4 C21 C11 SINGLE n 1.455 0.0100 1.455 0.0100 +HK4 C12 C11 SINGLE y 1.377 0.0200 1.377 0.0200 +HK4 C14 C21 SINGLE y 1.402 0.0100 1.402 0.0100 +HK4 C10 C12 DOUBLE y 1.379 0.0155 1.379 0.0155 +HK4 C9 C10 SINGLE n 1.423 0.0112 1.423 0.0112 +HK4 C16 O3 SINGLE n 1.368 0.0100 1.368 0.0100 +HK4 C16 C15 SINGLE y 1.391 0.0100 1.391 0.0100 +HK4 C12 C13 SINGLE n 1.514 0.0117 1.514 0.0117 +HK4 C14 C15 DOUBLE y 1.379 0.0136 1.379 0.0136 +HK4 C13 C14 SINGLE n 1.525 0.0100 1.525 0.0100 +HK4 O3 C17 SINGLE n 1.424 0.0142 1.424 0.0142 +HK4 C8 C9 TRIPLE n 1.198 0.0106 1.198 0.0106 +HK4 C4 C8 SINGLE n 1.435 0.0100 1.435 0.0100 +HK4 C4 C3 DOUBLE y 1.371 0.0128 1.371 0.0128 +HK4 C5 C4 SINGLE y 1.387 0.0200 1.387 0.0200 +HK4 C3 C2 SINGLE y 1.395 0.0100 1.395 0.0100 +HK4 C6 C5 DOUBLE y 1.375 0.0100 1.375 0.0100 +HK4 C1 C2 DOUBLE y 1.381 0.0100 1.381 0.0100 +HK4 C1 C6 SINGLE y 1.398 0.0100 1.398 0.0100 +HK4 C6 O2 SINGLE n 1.363 0.0100 1.363 0.0100 +HK4 O1 C1 SINGLE n 1.361 0.0100 1.361 0.0100 +HK4 O2 C7 SINGLE n 1.424 0.0142 1.424 0.0142 +HK4 O1 H2 SINGLE n 0.966 0.0059 0.858 0.0200 +HK4 C7 H73 SINGLE n 1.092 0.0100 0.971 0.0159 +HK4 C7 H72 SINGLE n 1.092 0.0100 0.971 0.0159 +HK4 C7 H71 SINGLE n 1.092 0.0100 0.971 0.0159 +HK4 C5 H5 SINGLE n 1.085 0.0150 0.941 0.0165 +HK4 C3 H4 SINGLE n 1.085 0.0150 0.942 0.0182 +HK4 C2 H3 SINGLE n 1.085 0.0150 0.950 0.0200 +HK4 C13 H6 SINGLE n 1.092 0.0100 0.983 0.0100 +HK4 C13 H7 SINGLE n 1.092 0.0100 0.983 0.0100 +HK4 N1 H1 SINGLE n 1.013 0.0120 0.888 0.0200 +HK4 C20 H9 SINGLE n 1.085 0.0150 0.943 0.0163 +HK4 C19 H191 SINGLE n 1.092 0.0100 0.971 0.0159 +HK4 C19 H192 SINGLE n 1.092 0.0100 0.971 0.0159 +HK4 C19 H193 SINGLE n 1.092 0.0100 0.971 0.0159 +HK4 C15 H8 SINGLE n 1.085 0.0150 0.934 0.0100 +HK4 C17 H172 SINGLE n 1.092 0.0100 0.971 0.0159 +HK4 C17 H171 SINGLE n 1.092 0.0100 0.971 0.0159 +HK4 C17 H173 SINGLE n 1.092 0.0100 0.971 0.0159 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -131,85 +182,86 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HK4 C1 O1 H2 120.000 3.00 -HK4 C2 C1 C6 119.656 1.50 -HK4 C2 C1 O1 120.172 3.00 -HK4 C6 C1 O1 120.172 3.00 -HK4 C5 C6 C1 119.522 1.50 -HK4 C5 C6 O2 125.411 1.50 -HK4 C1 C6 O2 115.066 1.50 -HK4 C6 O2 C7 117.276 1.50 -HK4 O2 C7 H73 109.428 1.50 -HK4 O2 C7 H72 109.428 1.50 -HK4 O2 C7 H71 109.428 1.50 -HK4 H73 C7 H72 109.509 1.50 -HK4 H73 C7 H71 109.509 1.50 -HK4 H72 C7 H71 109.509 1.50 -HK4 C4 C5 C6 120.260 1.50 -HK4 C4 C5 H5 120.093 1.50 -HK4 C6 C5 H5 119.647 1.50 -HK4 C8 C4 C3 120.186 1.50 -HK4 C8 C4 C5 120.386 1.50 -HK4 C3 C4 C5 119.429 1.50 -HK4 C4 C3 C2 121.407 1.50 -HK4 C4 C3 H4 119.476 1.50 -HK4 C2 C3 H4 119.117 1.50 -HK4 C3 C2 C1 119.725 1.50 -HK4 C3 C2 H3 120.315 1.50 -HK4 C1 C2 H3 119.960 1.50 -HK4 C9 C8 C4 176.888 1.50 -HK4 C10 C9 C8 177.524 1.50 -HK4 N1 C10 C12 107.420 1.54 -HK4 N1 C10 C9 124.090 1.50 -HK4 C12 C10 C9 128.489 2.25 -HK4 C11 C12 C10 107.858 3.00 -HK4 C11 C12 C13 111.919 2.23 -HK4 C10 C12 C13 140.222 3.00 -HK4 C12 C13 C14 101.501 2.01 -HK4 C12 C13 H6 111.462 1.50 -HK4 C12 C13 H7 111.462 1.50 -HK4 C14 C13 H6 111.506 1.50 -HK4 C14 C13 H7 111.506 1.50 -HK4 H6 C13 H7 109.145 2.04 -HK4 C21 C14 C15 120.352 1.50 -HK4 C21 C14 C13 110.080 1.50 -HK4 C15 C14 C13 129.569 2.70 -HK4 C20 C21 C11 132.589 2.62 -HK4 C20 C21 C14 120.499 1.50 -HK4 C11 C21 C14 106.912 2.37 -HK4 N2 C11 C21 128.586 3.00 -HK4 N2 C11 C12 115.544 2.69 -HK4 C21 C11 C12 115.870 2.25 -HK4 N1 N2 C11 104.585 1.50 -HK4 N2 N1 C10 111.346 1.50 -HK4 N2 N1 H1 119.630 3.00 -HK4 C10 N1 H1 124.571 3.00 -HK4 C18 C20 C21 119.016 1.50 -HK4 C18 C20 H9 120.728 1.50 -HK4 C21 C20 H9 120.256 1.50 -HK4 O4 C18 C20 123.545 3.00 -HK4 O4 C18 C16 115.868 1.50 -HK4 C20 C18 C16 120.586 1.50 -HK4 C19 O4 C18 116.791 1.50 -HK4 O4 C19 H191 109.428 1.50 -HK4 O4 C19 H192 109.428 1.50 -HK4 O4 C19 H193 109.428 1.50 -HK4 H191 C19 H192 109.509 1.50 -HK4 H191 C19 H193 109.509 1.50 -HK4 H192 C19 H193 109.509 1.50 -HK4 C18 C16 O3 114.708 1.50 -HK4 C18 C16 C15 120.578 1.50 -HK4 O3 C16 C15 124.714 1.50 -HK4 C16 C15 C14 118.968 1.50 -HK4 C16 C15 H8 120.683 1.50 -HK4 C14 C15 H8 120.349 1.50 -HK4 C16 O3 C17 116.791 1.50 -HK4 O3 C17 H172 109.428 1.50 -HK4 O3 C17 H171 109.428 1.50 -HK4 O3 C17 H173 109.428 1.50 -HK4 H172 C17 H171 109.509 1.50 -HK4 H172 C17 H173 109.509 1.50 -HK4 H171 C17 H173 109.509 1.50 +HK4 C1 O1 H2 110.035 3.00 +HK4 C2 C1 C6 119.701 1.50 +HK4 C2 C1 O1 120.667 3.00 +HK4 C6 C1 O1 119.632 3.00 +HK4 C5 C6 C1 119.587 1.50 +HK4 C5 C6 O2 125.388 1.50 +HK4 C1 C6 O2 115.025 1.50 +HK4 C6 O2 C7 117.201 1.50 +HK4 O2 C7 H73 109.437 1.50 +HK4 O2 C7 H72 109.437 1.50 +HK4 O2 C7 H71 109.437 1.50 +HK4 H73 C7 H72 109.501 1.55 +HK4 H73 C7 H71 109.501 1.55 +HK4 H72 C7 H71 109.501 1.55 +HK4 C4 C5 C6 120.270 1.50 +HK4 C4 C5 H5 120.098 1.50 +HK4 C6 C5 H5 119.632 1.50 +HK4 C8 C4 C3 120.347 1.50 +HK4 C8 C4 C5 120.329 1.67 +HK4 C3 C4 C5 119.323 1.50 +HK4 C4 C3 C2 121.267 1.50 +HK4 C4 C3 H4 119.547 1.50 +HK4 C2 C3 H4 119.186 1.50 +HK4 C3 C2 C1 119.851 1.50 +HK4 C3 C2 H3 120.273 1.50 +HK4 C1 C2 H3 119.876 1.50 +HK4 C9 C8 C4 180.000 3.00 +HK4 C10 C9 C8 180.000 3.00 +HK4 N1 C10 C12 107.227 1.85 +HK4 N1 C10 C9 123.749 3.00 +HK4 C12 C10 C9 129.024 3.00 +HK4 C11 C12 C10 108.565 3.00 +HK4 C11 C12 C13 110.632 1.50 +HK4 C10 C12 C13 140.803 3.00 +HK4 C12 C13 C14 101.078 1.50 +HK4 C12 C13 H6 111.200 2.19 +HK4 C12 C13 H7 111.200 2.19 +HK4 C14 C13 H6 111.495 1.50 +HK4 C14 C13 H7 111.495 1.50 +HK4 H6 C13 H7 109.299 1.50 +HK4 C21 C14 C15 120.321 1.50 +HK4 C21 C14 C13 109.940 1.50 +HK4 C15 C14 C13 129.739 1.50 +HK4 C20 C21 C11 131.427 3.00 +HK4 C20 C21 C14 120.680 1.50 +HK4 C11 C21 C14 107.893 3.00 +HK4 N2 C11 C21 138.794 3.00 +HK4 N2 C11 C12 109.122 3.00 +HK4 C21 C11 C12 112.084 2.77 +HK4 N1 N2 C11 106.133 1.50 +HK4 N2 N1 C10 108.952 1.54 +HK4 N2 N1 H1 121.242 3.00 +HK4 C10 N1 H1 129.805 3.00 +HK4 C18 C20 C21 118.937 1.50 +HK4 C18 C20 H9 120.680 1.50 +HK4 C21 C20 H9 120.383 1.50 +HK4 O4 C18 C20 123.508 3.00 +HK4 O4 C18 C16 115.980 1.50 +HK4 C20 C18 C16 120.511 1.50 +HK4 C19 O4 C18 116.809 1.50 +HK4 O4 C19 H191 109.437 1.50 +HK4 O4 C19 H192 109.437 1.50 +HK4 O4 C19 H193 109.437 1.50 +HK4 H191 C19 H192 109.501 1.55 +HK4 H191 C19 H193 109.501 1.55 +HK4 H192 C19 H193 109.501 1.55 +HK4 C18 C16 O3 114.766 1.50 +HK4 C18 C16 C15 120.540 1.50 +HK4 O3 C16 C15 124.694 1.50 +HK4 C16 C15 C14 119.012 1.50 +HK4 C16 C15 H8 120.541 1.50 +HK4 C14 C15 H8 120.448 1.50 +HK4 C16 O3 C17 116.809 1.50 +HK4 O3 C17 H172 109.437 1.50 +HK4 O3 C17 H171 109.437 1.50 +HK4 O3 C17 H173 109.437 1.50 +HK4 H172 C17 H171 109.501 1.55 +HK4 H172 C17 H173 109.501 1.55 +HK4 H171 C17 H173 109.501 1.55 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -220,93 +272,121 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HK4 sp2_sp2_11 C2 C1 O1 H2 180.000 5.0 2 -HK4 other_tor_1 C8 C9 C10 N1 90.000 10.0 1 -HK4 const_55 C9 C10 C12 C11 180.000 10.0 2 -HK4 const_sp2_sp2_3 C9 C10 N1 N2 180.000 5.0 2 -HK4 sp2_sp3_7 C11 C12 C13 C14 0.000 10.0 6 -HK4 const_sp2_sp2_9 N2 C11 C12 C10 0.000 5.0 2 -HK4 sp2_sp3_1 C21 C14 C13 C12 0.000 10.0 6 -HK4 const_13 C15 C14 C21 C20 0.000 10.0 2 -HK4 const_57 C21 C14 C15 C16 0.000 10.0 2 -HK4 sp2_sp2_4 N2 C11 C21 C20 0.000 5.0 2 -HK4 const_18 C18 C20 C21 C11 180.000 10.0 2 -HK4 const_sp2_sp2_8 C21 C11 N2 N1 180.000 5.0 2 -HK4 const_sp2_sp2_5 C10 N1 N2 C11 0.000 5.0 2 -HK4 const_23 O4 C18 C20 C21 180.000 10.0 2 -HK4 const_64 O1 C1 C6 O2 0.000 10.0 2 -HK4 const_35 O1 C1 C2 C3 180.000 10.0 2 -HK4 sp2_sp2_5 C20 C18 O4 C19 180.000 5.0 2 -HK4 const_28 O3 C16 C18 O4 0.000 10.0 2 -HK4 sp3_sp3_2 H191 C19 O4 C18 -60.000 10.0 3 -HK4 const_30 C14 C15 C16 O3 180.000 10.0 2 -HK4 sp2_sp2_7 C18 C16 O3 C17 180.000 5.0 2 -HK4 sp3_sp3_6 H172 C17 O3 C16 -60.000 10.0 3 -HK4 sp2_sp2_9 C5 C6 O2 C7 180.000 5.0 2 -HK4 const_50 C4 C5 C6 O2 180.000 10.0 2 -HK4 sp3_sp3_10 H73 C7 O2 C6 -60.000 10.0 3 -HK4 const_47 C8 C4 C5 C6 180.000 10.0 2 -HK4 const_42 C2 C3 C4 C8 180.000 10.0 2 -HK4 other_tor_4 C9 C8 C4 C3 90.000 10.0 1 -HK4 const_37 C1 C2 C3 C4 0.000 10.0 2 -HK4 other_tor_3 C4 C8 C9 C10 180.000 10.0 1 +HK4 sp2_sp2_1 C2 C1 O1 H2 180.000 5.0 2 +HK4 const_0 C9 C10 C12 C11 180.000 0.0 1 +HK4 const_1 C9 C10 N1 N2 180.000 0.0 1 +HK4 sp2_sp3_1 C11 C12 C13 C14 0.000 20.0 6 +HK4 const_2 N2 C11 C12 C10 0.000 0.0 1 +HK4 sp2_sp3_2 C21 C14 C13 C12 0.000 20.0 6 +HK4 const_3 C15 C14 C21 C20 0.000 0.0 1 +HK4 const_4 C21 C14 C15 C16 0.000 0.0 1 +HK4 sp2_sp2_2 N2 C11 C21 C20 0.000 5.0 1 +HK4 const_5 C18 C20 C21 C11 180.000 0.0 1 +HK4 const_6 C21 C11 N2 N1 180.000 0.0 1 +HK4 const_7 C10 N1 N2 C11 0.000 0.0 1 +HK4 const_8 O4 C18 C20 C21 180.000 0.0 1 +HK4 const_9 O1 C1 C6 O2 0.000 0.0 1 +HK4 const_10 O1 C1 C2 C3 180.000 0.0 1 +HK4 sp2_sp2_3 C20 C18 O4 C19 180.000 5.0 2 +HK4 const_11 O3 C16 C18 O4 0.000 0.0 1 +HK4 sp2_sp3_3 H191 C19 O4 C18 -60.000 20.0 3 +HK4 const_12 C14 C15 C16 O3 180.000 0.0 1 +HK4 sp2_sp2_4 C18 C16 O3 C17 180.000 5.0 2 +HK4 sp2_sp3_4 H172 C17 O3 C16 -60.000 20.0 3 +HK4 sp2_sp2_5 C5 C6 O2 C7 180.000 5.0 2 +HK4 const_13 C4 C5 C6 O2 180.000 0.0 1 +HK4 sp2_sp3_5 H73 C7 O2 C6 -60.000 20.0 3 +HK4 const_14 C8 C4 C5 C6 180.000 0.0 1 +HK4 const_15 C2 C3 C4 C8 180.000 0.0 1 +HK4 const_16 C1 C2 C3 C4 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HK4 plan-1 C10 0.020 -HK4 plan-1 C11 0.020 -HK4 plan-1 C12 0.020 -HK4 plan-1 C13 0.020 -HK4 plan-1 C21 0.020 -HK4 plan-1 C9 0.020 -HK4 plan-1 H1 0.020 -HK4 plan-1 N1 0.020 -HK4 plan-1 N2 0.020 -HK4 plan-2 C11 0.020 -HK4 plan-2 C13 0.020 -HK4 plan-2 C14 0.020 -HK4 plan-2 C15 0.020 -HK4 plan-2 C16 0.020 -HK4 plan-2 C18 0.020 -HK4 plan-2 C20 0.020 -HK4 plan-2 C21 0.020 -HK4 plan-2 H8 0.020 -HK4 plan-2 H9 0.020 -HK4 plan-2 O3 0.020 -HK4 plan-2 O4 0.020 -HK4 plan-3 C1 0.020 -HK4 plan-3 C2 0.020 -HK4 plan-3 C3 0.020 -HK4 plan-3 C4 0.020 -HK4 plan-3 C5 0.020 -HK4 plan-3 C6 0.020 -HK4 plan-3 C8 0.020 -HK4 plan-3 H3 0.020 -HK4 plan-3 H4 0.020 -HK4 plan-3 H5 0.020 -HK4 plan-3 O1 0.020 -HK4 plan-3 O2 0.020 +HK4 plan-1 C10 0.020 +HK4 plan-1 C11 0.020 +HK4 plan-1 C12 0.020 +HK4 plan-1 C13 0.020 +HK4 plan-1 C21 0.020 +HK4 plan-1 C9 0.020 +HK4 plan-1 H1 0.020 +HK4 plan-1 N1 0.020 +HK4 plan-1 N2 0.020 +HK4 plan-2 C11 0.020 +HK4 plan-2 C13 0.020 +HK4 plan-2 C14 0.020 +HK4 plan-2 C15 0.020 +HK4 plan-2 C16 0.020 +HK4 plan-2 C18 0.020 +HK4 plan-2 C20 0.020 +HK4 plan-2 C21 0.020 +HK4 plan-2 H8 0.020 +HK4 plan-2 H9 0.020 +HK4 plan-2 O3 0.020 +HK4 plan-2 O4 0.020 +HK4 plan-3 C1 0.020 +HK4 plan-3 C2 0.020 +HK4 plan-3 C3 0.020 +HK4 plan-3 C4 0.020 +HK4 plan-3 C5 0.020 +HK4 plan-3 C6 0.020 +HK4 plan-3 C8 0.020 +HK4 plan-3 H3 0.020 +HK4 plan-3 H4 0.020 +HK4 plan-3 H5 0.020 +HK4 plan-3 O1 0.020 +HK4 plan-3 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HK4 ring-1 C10 YES +HK4 ring-1 C12 YES +HK4 ring-1 C11 YES +HK4 ring-1 N2 YES +HK4 ring-1 N1 YES +HK4 ring-2 C12 NO +HK4 ring-2 C13 NO +HK4 ring-2 C14 NO +HK4 ring-2 C21 NO +HK4 ring-2 C11 NO +HK4 ring-3 C14 YES +HK4 ring-3 C21 YES +HK4 ring-3 C20 YES +HK4 ring-3 C18 YES +HK4 ring-3 C16 YES +HK4 ring-3 C15 YES +HK4 ring-4 C1 YES +HK4 ring-4 C6 YES +HK4 ring-4 C5 YES +HK4 ring-4 C4 YES +HK4 ring-4 C3 YES +HK4 ring-4 C2 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -HK4 SMILES ACDLabs 12.01 Oc4ccc(C#Cc1c3c(nn1)c2cc(OC)c(OC)cc2C3)cc4OC -HK4 InChI InChI 1.03 InChI=1S/C21H18N2O4/c1-25-18-8-12(5-7-17(18)24)4-6-16-15-9-13-10-19(26-2)20(27-3)11-14(13)21(15)23-22-16/h5,7-8,10-11,24H,9H2,1-3H3,(H,22,23) -HK4 InChIKey InChI 1.03 MPWLZTAOZDBWMH-UHFFFAOYSA-N -HK4 SMILES_CANONICAL CACTVS 3.370 COc1cc(ccc1O)C#Cc2[nH]nc3c2Cc4cc(OC)c(OC)cc34 -HK4 SMILES CACTVS 3.370 COc1cc(ccc1O)C#Cc2[nH]nc3c2Cc4cc(OC)c(OC)cc34 -HK4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 COc1cc(ccc1O)C#Cc2c3c(n[nH]2)-c4cc(c(cc4C3)OC)OC -HK4 SMILES "OpenEye OEToolkits" 1.7.6 COc1cc(ccc1O)C#Cc2c3c(n[nH]2)-c4cc(c(cc4C3)OC)OC +HK4 SMILES ACDLabs 12.01 "Oc4ccc(C#Cc1c3c(nn1)c2cc(OC)c(OC)cc2C3)cc4OC" +HK4 InChI InChI 1.03 "InChI=1S/C21H18N2O4/c1-25-18-8-12(5-7-17(18)24)4-6-16-15-9-13-10-19(26-2)20(27-3)11-14(13)21(15)23-22-16/h5,7-8,10-11,24H,9H2,1-3H3,(H,22,23)" +HK4 InChIKey InChI 1.03 MPWLZTAOZDBWMH-UHFFFAOYSA-N +HK4 SMILES_CANONICAL CACTVS 3.370 "COc1cc(ccc1O)C#Cc2[nH]nc3c2Cc4cc(OC)c(OC)cc34" +HK4 SMILES CACTVS 3.370 "COc1cc(ccc1O)C#Cc2[nH]nc3c2Cc4cc(OC)c(OC)cc34" +HK4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cc(ccc1O)C#Cc2c3c(n[nH]2)-c4cc(c(cc4C3)OC)OC" +HK4 SMILES "OpenEye OEToolkits" 1.7.6 "COc1cc(ccc1O)C#Cc2c3c(n[nH]2)-c4cc(c(cc4C3)OC)OC" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HK4 acedrg 243 "dictionary generator" -HK4 acedrg_database 11 "data source" -HK4 rdkit 2017.03.2 "Chemoinformatics tool" -HK4 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HK4 acedrg 326 "dictionary generator" +HK4 acedrg_database 12 "data source" +HK4 rdkit 2023.03.3 "Chemoinformatics tool" +HK4 servalcat 0.4.120 'optimization tool' diff --git a/h/HK5.cif b/h/HK5.cif index 422031a98..5e871c662 100644 --- a/h/HK5.cif +++ b/h/HK5.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,123 +7,175 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HK5 HK5 4-[6-(1H-imidazol-1-ylmethyl)-7-methoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]benzonitrile NON-POLYMER 45 28 . -# +HK5 HK5 "4-[6-(1H-imidazol-1-ylmethyl)-7-methoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]benzonitrile" NON-POLYMER 45 28 . + data_comp_HK5 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HK5 N5 N NSP 0 10.272 -5.434 13.896 -HK5 C22 C CSP 0 11.091 -5.135 13.148 -HK5 C19 C CR6 0 12.154 -4.760 12.250 -HK5 C18 C CR16 0 12.379 -3.420 11.961 -HK5 C17 C CR16 0 13.402 -3.062 11.096 -HK5 C20 C CR16 0 12.953 -5.739 11.673 -HK5 C21 C CR16 0 13.975 -5.376 10.809 -HK5 C16 C CR6 0 14.200 -4.035 10.494 -HK5 C15 C CR5 0 15.307 -3.658 9.604 -HK5 N4 N NR5 0 15.243 -2.784 8.573 -HK5 N3 N NRD5 0 16.461 -2.666 7.991 -HK5 C14 C CR55 0 17.304 -3.493 8.685 -HK5 C4 C CR56 0 18.669 -3.862 8.681 -HK5 C3 C CR16 0 19.771 -3.497 7.904 -HK5 C13 C CR55 0 16.609 -4.095 9.686 -HK5 C12 C CH2 0 17.516 -4.999 10.460 -HK5 C5 C CR56 0 18.825 -4.757 9.753 -HK5 C6 C CR16 0 20.069 -5.299 10.034 -HK5 C7 C CR6 0 21.182 -4.949 9.264 -HK5 C2 C CR6 0 21.017 -4.041 8.201 -HK5 O O O2 0 22.138 -3.747 7.467 -HK5 C1 C CH3 0 22.331 -2.432 6.945 -HK5 C8 C CH2 0 22.528 -5.559 9.588 -HK5 N1 N NT 0 22.895 -6.626 8.666 -HK5 C11 C CR15 0 22.481 -7.922 8.690 -HK5 N2 N NRD5 0 23.001 -8.618 7.703 -HK5 C10 C CR15 0 23.783 -7.726 7.011 -HK5 C9 C CR15 0 23.732 -6.503 7.580 -HK5 H15 H H 0 11.841 -2.752 12.347 -HK5 H14 H H 0 13.557 -2.129 10.897 -HK5 H16 H H 0 12.805 -6.649 11.864 -HK5 H17 H H 0 14.529 -6.059 10.409 -HK5 H1 H H 0 14.527 -2.338 8.282 -HK5 H5 H H 0 19.663 -2.891 7.189 -HK5 H13 H H 0 17.239 -5.938 10.393 -HK5 H12 H H 0 17.565 -4.745 11.406 -HK5 H6 H H 0 20.167 -5.913 10.761 -HK5 H4 H H 0 22.080 -1.774 7.614 -HK5 H2 H H 0 21.779 -2.316 6.154 -HK5 H3 H H 0 23.265 -2.313 6.708 -HK5 H8 H H 0 22.506 -5.925 10.499 -HK5 H7 H H 0 23.219 -4.862 9.561 -HK5 H11 H H 0 21.894 -8.269 9.340 -HK5 H10 H H 0 24.284 -7.945 6.245 -HK5 H9 H H 0 24.170 -5.717 7.309 +HK5 N5 N5 N NSP 0 9.873 -5.456 13.526 +HK5 C22 C22 C CSP 0 10.786 -5.151 12.909 +HK5 C19 C19 C CR6 0 11.936 -4.768 12.132 +HK5 C18 C18 C CR16 0 11.864 -3.688 11.269 +HK5 C17 C17 C CR16 0 12.969 -3.325 10.522 +HK5 C20 C20 C CR16 0 13.119 -5.477 12.244 +HK5 C21 C21 C CR16 0 14.221 -5.107 11.496 +HK5 C16 C16 C CR6 0 14.183 -4.016 10.622 +HK5 C15 C15 C CR5 0 15.364 -3.622 9.810 +HK5 N4 N4 N NH1 0 15.345 -2.664 8.847 +HK5 N3 N3 N N20 0 16.573 -2.510 8.272 +HK5 C14 C14 C CR55 0 17.398 -3.369 8.881 +HK5 C4 C4 C CR56 0 18.792 -3.778 8.830 +HK5 C3 C3 C CR16 0 19.866 -3.380 8.052 +HK5 C13 C13 C CR55 0 16.705 -4.067 9.828 +HK5 C12 C12 C CH2 0 17.619 -5.030 10.513 +HK5 C5 C5 C CR56 0 18.945 -4.775 9.800 +HK5 C6 C6 C CR16 0 20.189 -5.373 9.987 +HK5 C7 C7 C CR6 0 21.281 -4.980 9.217 +HK5 C2 C2 C CR6 0 21.109 -3.985 8.246 +HK5 O O O O 0 22.291 -3.738 7.589 +HK5 C1 C1 C CH3 0 22.411 -2.742 6.567 +HK5 C8 C8 C CH2 0 22.619 -5.652 9.443 +HK5 N1 N1 N NH0 0 22.903 -6.703 8.464 +HK5 C11 C11 C CR15 0 22.375 -7.933 8.449 +HK5 N2 N2 N N20 0 22.829 -8.649 7.444 +HK5 C10 C10 C CR15 0 23.696 -7.826 6.781 +HK5 C9 C9 C CR15 0 23.752 -6.627 7.397 +HK5 H15 H15 H H 0 11.062 -3.198 11.186 +HK5 H14 H14 H H 0 12.901 -2.576 9.937 +HK5 H16 H16 H H 0 13.178 -6.214 12.829 +HK5 H17 H17 H H 0 15.023 -5.606 11.587 +HK5 H1 H1 H H 0 14.664 -2.169 8.560 +HK5 H5 H5 H H 0 19.746 -2.708 7.402 +HK5 H13 H13 H H 0 17.688 -4.838 11.475 +HK5 H12 H12 H H 0 17.320 -5.958 10.391 +HK5 H6 H6 H H 0 20.295 -6.045 10.642 +HK5 H4 H4 H H 0 21.811 -2.955 5.834 +HK5 H2 H2 H H 0 23.326 -2.725 6.240 +HK5 H3 H3 H H 0 22.183 -1.872 6.933 +HK5 H8 H8 H H 0 23.338 -4.984 9.419 +HK5 H7 H7 H H 0 22.636 -6.057 10.339 +HK5 H11 H11 H H 0 21.754 -8.238 9.087 +HK5 H10 H10 H H 0 24.178 -8.064 6.011 +HK5 H9 H9 H H 0 24.268 -5.875 7.154 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HK5 N5 N(CC[6a]) +HK5 C22 C(C[6a]C[6a]2)(N) +HK5 C19 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +HK5 C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +HK5 C17 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +HK5 C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +HK5 C21 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +HK5 C16 C[6a](C[5a]C[5,5a]N[5a])(C[6a]C[6a]H)2{1|C<4>,1|N<2>,2|C<3>,3|H<1>} +HK5 C15 C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(N[5a]N[5a]H){4|C<3>,4|H<1>} +HK5 N4 N[5a](C[5a]C[5,5a]C[6a])(N[5a]C[5,5a])(H){1|C<4>,3|C<3>} +HK5 N3 N[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]C[5a]H){1|C<4>,3|C<3>} +HK5 C14 C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(N[5a]N[5a]){3|C<3>,4|H<1>} +HK5 C4 C[5,6a](C[5,5a]C[5,5a]N[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|N<3>,1|O<2>,2|C<3>,3|H<1>} +HK5 C3 C[6a](C[5,6a]C[5,5a]C[5,6a])(C[6a]C[6a]O)(H){1|N<2>,2|C<3>,2|C<4>} +HK5 C13 C[5,5a](C[5,5a]C[5,6a]N[5a])(C[5a]C[6a]N[5a])(C[5]C[5,6a]HH){1|H<1>,4|C<3>} +HK5 C12 C[5](C[5,5a]C[5,5a]C[5a])(C[5,6a]C[5,6a]C[6a])(H)2{1|H<1>,1|N<2>,1|N<3>,3|C<3>} +HK5 C5 C[5,6a](C[5,6a]C[5,5a]C[6a])(C[5]C[5,5a]HH)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +HK5 C6 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(H){1|O<2>,2|H<1>,3|C<3>} +HK5 C7 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]O)(CN[5a]HH){1|C<3>,1|C<4>,1|H<1>} +HK5 C2 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(OC){1|H<1>,2|C<3>} +HK5 O O(C[6a]C[6a]2)(CH3) +HK5 C1 C(OC[6a])(H)3 +HK5 C8 C(C[6a]C[6a]2)(N[5a]C[5a]2)(H)2 +HK5 N1 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]HH){1|H<1>} +HK5 C11 C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>} +HK5 N2 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>} +HK5 C10 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +HK5 C9 C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>} +HK5 H15 H(C[6a]C[6a]2) +HK5 H14 H(C[6a]C[6a]2) +HK5 H16 H(C[6a]C[6a]2) +HK5 H17 H(C[6a]C[6a]2) +HK5 H1 H(N[5a]C[5a]N[5a]) +HK5 H5 H(C[6a]C[5,6a]C[6a]) +HK5 H13 H(C[5]C[5,5a]C[5,6a]H) +HK5 H12 H(C[5]C[5,5a]C[5,6a]H) +HK5 H6 H(C[6a]C[5,6a]C[6a]) +HK5 H4 H(CHHO) +HK5 H2 H(CHHO) +HK5 H3 H(CHHO) +HK5 H8 H(CC[6a]N[5a]H) +HK5 H7 H(CC[6a]N[5a]H) +HK5 H11 H(C[5a]N[5a]2) +HK5 H10 H(C[5a]C[5a]N[5a]) +HK5 H9 H(C[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HK5 C10 C9 DOUBLE y 1.349 0.0100 1.349 0.0100 -HK5 N2 C10 SINGLE y 1.369 0.0102 1.369 0.0102 -HK5 O C1 SINGLE n 1.424 0.0117 1.424 0.0117 -HK5 N1 C9 SINGLE y 1.390 0.0195 1.390 0.0195 -HK5 C11 N2 DOUBLE y 1.314 0.0111 1.314 0.0111 -HK5 C2 O SINGLE n 1.368 0.0100 1.368 0.0100 -HK5 C3 C2 SINGLE y 1.384 0.0100 1.384 0.0100 -HK5 C4 C3 DOUBLE y 1.394 0.0100 1.394 0.0100 -HK5 N1 C11 SINGLE y 1.368 0.0147 1.368 0.0147 -HK5 C8 N1 SINGLE n 1.458 0.0100 1.458 0.0100 -HK5 C7 C2 DOUBLE y 1.399 0.0100 1.399 0.0100 -HK5 N3 C14 DOUBLE y 1.363 0.0200 1.363 0.0200 -HK5 N4 N3 SINGLE y 1.349 0.0121 1.349 0.0121 -HK5 C14 C4 SINGLE n 1.416 0.0147 1.416 0.0147 -HK5 C4 C5 SINGLE y 1.399 0.0100 1.399 0.0100 -HK5 C14 C13 SINGLE y 1.375 0.0154 1.375 0.0154 -HK5 C15 N4 SINGLE y 1.352 0.0100 1.352 0.0100 -HK5 C7 C8 SINGLE n 1.511 0.0100 1.511 0.0100 -HK5 C6 C7 SINGLE y 1.393 0.0133 1.393 0.0133 -HK5 C5 C6 DOUBLE y 1.384 0.0117 1.384 0.0117 -HK5 C12 C5 SINGLE n 1.506 0.0109 1.506 0.0109 -HK5 C15 C13 DOUBLE y 1.398 0.0200 1.398 0.0200 -HK5 C13 C12 SINGLE n 1.502 0.0125 1.502 0.0125 -HK5 C16 C15 SINGLE n 1.471 0.0100 1.471 0.0100 -HK5 C17 C16 DOUBLE y 1.392 0.0100 1.392 0.0100 -HK5 C18 C17 SINGLE y 1.383 0.0100 1.383 0.0100 -HK5 C21 C16 SINGLE y 1.392 0.0100 1.392 0.0100 -HK5 C19 C18 DOUBLE y 1.386 0.0109 1.386 0.0109 -HK5 C20 C21 DOUBLE y 1.383 0.0100 1.383 0.0100 -HK5 C19 C20 SINGLE y 1.386 0.0109 1.386 0.0109 -HK5 C22 C19 SINGLE n 1.441 0.0112 1.441 0.0112 -HK5 N5 C22 TRIPLE n 1.149 0.0200 1.149 0.0200 -HK5 C18 H15 SINGLE n 1.082 0.0130 0.941 0.0168 -HK5 C17 H14 SINGLE n 1.082 0.0130 0.966 0.0200 -HK5 C20 H16 SINGLE n 1.082 0.0130 0.941 0.0168 -HK5 C21 H17 SINGLE n 1.082 0.0130 0.966 0.0200 -HK5 N4 H1 SINGLE n 1.016 0.0100 0.893 0.0200 -HK5 C3 H5 SINGLE n 1.082 0.0130 0.944 0.0183 -HK5 C12 H13 SINGLE n 1.089 0.0100 0.981 0.0155 -HK5 C12 H12 SINGLE n 1.089 0.0100 0.981 0.0155 -HK5 C6 H6 SINGLE n 1.082 0.0130 0.957 0.0200 -HK5 C1 H4 SINGLE n 1.089 0.0100 0.971 0.0157 -HK5 C1 H2 SINGLE n 1.089 0.0100 0.971 0.0157 -HK5 C1 H3 SINGLE n 1.089 0.0100 0.971 0.0157 -HK5 C8 H8 SINGLE n 1.089 0.0100 0.982 0.0178 -HK5 C8 H7 SINGLE n 1.089 0.0100 0.982 0.0178 -HK5 C11 H11 SINGLE n 1.082 0.0130 0.942 0.0181 -HK5 C10 H10 SINGLE n 1.082 0.0130 0.941 0.0200 -HK5 C9 H9 SINGLE n 1.082 0.0130 0.939 0.0102 +HK5 C10 C9 DOUBLE y 1.349 0.0100 1.349 0.0100 +HK5 N2 C10 SINGLE y 1.369 0.0200 1.369 0.0200 +HK5 O C1 SINGLE n 1.424 0.0142 1.424 0.0142 +HK5 N1 C9 SINGLE y 1.365 0.0122 1.365 0.0122 +HK5 C11 N2 DOUBLE y 1.316 0.0199 1.316 0.0199 +HK5 C2 O SINGLE n 1.366 0.0100 1.366 0.0100 +HK5 C3 C2 SINGLE y 1.386 0.0115 1.386 0.0115 +HK5 C4 C3 DOUBLE y 1.386 0.0124 1.386 0.0124 +HK5 N1 C11 SINGLE y 1.338 0.0132 1.338 0.0132 +HK5 C8 N1 SINGLE n 1.464 0.0128 1.464 0.0128 +HK5 C7 C2 DOUBLE y 1.394 0.0107 1.394 0.0107 +HK5 N3 C14 DOUBLE y 1.345 0.0200 1.345 0.0200 +HK5 N4 N3 SINGLE y 1.358 0.0189 1.358 0.0189 +HK5 C14 C4 SINGLE n 1.455 0.0100 1.455 0.0100 +HK5 C4 C5 SINGLE y 1.402 0.0100 1.402 0.0100 +HK5 C14 C13 SINGLE y 1.382 0.0200 1.382 0.0200 +HK5 C15 N4 SINGLE y 1.352 0.0100 1.352 0.0100 +HK5 C7 C8 SINGLE n 1.508 0.0120 1.508 0.0120 +HK5 C6 C7 SINGLE y 1.391 0.0103 1.391 0.0103 +HK5 C5 C6 DOUBLE y 1.402 0.0200 1.402 0.0200 +HK5 C12 C5 SINGLE n 1.525 0.0100 1.525 0.0100 +HK5 C15 C13 DOUBLE y 1.396 0.0200 1.396 0.0200 +HK5 C13 C12 SINGLE n 1.492 0.0100 1.492 0.0100 +HK5 C16 C15 SINGLE n 1.474 0.0100 1.474 0.0100 +HK5 C17 C16 DOUBLE y 1.391 0.0125 1.391 0.0125 +HK5 C18 C17 SINGLE y 1.382 0.0100 1.382 0.0100 +HK5 C21 C16 SINGLE y 1.391 0.0125 1.391 0.0125 +HK5 C19 C18 DOUBLE y 1.388 0.0115 1.388 0.0115 +HK5 C20 C21 DOUBLE y 1.382 0.0100 1.382 0.0100 +HK5 C19 C20 SINGLE y 1.388 0.0115 1.388 0.0115 +HK5 C22 C19 SINGLE n 1.440 0.0107 1.440 0.0107 +HK5 N5 C22 TRIPLE n 1.143 0.0104 1.143 0.0104 +HK5 C18 H15 SINGLE n 1.085 0.0150 0.943 0.0163 +HK5 C17 H14 SINGLE n 1.085 0.0150 0.956 0.0200 +HK5 C20 H16 SINGLE n 1.085 0.0150 0.943 0.0163 +HK5 C21 H17 SINGLE n 1.085 0.0150 0.956 0.0200 +HK5 N4 H1 SINGLE n 1.013 0.0120 0.890 0.0200 +HK5 C3 H5 SINGLE n 1.085 0.0150 0.943 0.0163 +HK5 C12 H13 SINGLE n 1.092 0.0100 0.983 0.0100 +HK5 C12 H12 SINGLE n 1.092 0.0100 0.983 0.0100 +HK5 C6 H6 SINGLE n 1.085 0.0150 0.944 0.0197 +HK5 C1 H4 SINGLE n 1.092 0.0100 0.971 0.0159 +HK5 C1 H2 SINGLE n 1.092 0.0100 0.971 0.0159 +HK5 C1 H3 SINGLE n 1.092 0.0100 0.971 0.0159 +HK5 C8 H8 SINGLE n 1.092 0.0100 0.982 0.0192 +HK5 C8 H7 SINGLE n 1.092 0.0100 0.982 0.0192 +HK5 C11 H11 SINGLE n 1.085 0.0150 0.941 0.0184 +HK5 C10 H10 SINGLE n 1.085 0.0150 0.939 0.0195 +HK5 C9 H9 SINGLE n 1.085 0.0150 0.944 0.0160 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -132,88 +183,89 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HK5 C19 C22 N5 177.968 1.50 -HK5 C18 C19 C20 120.171 1.50 -HK5 C18 C19 C22 119.914 1.50 -HK5 C20 C19 C22 119.914 1.50 -HK5 C17 C18 C19 119.988 1.50 -HK5 C17 C18 H15 119.651 1.50 -HK5 C19 C18 H15 120.361 1.50 -HK5 C16 C17 C18 120.697 1.50 -HK5 C16 C17 H14 119.580 1.50 -HK5 C18 C17 H14 119.723 1.50 -HK5 C21 C20 C19 119.988 1.50 -HK5 C21 C20 H16 119.651 1.50 -HK5 C19 C20 H16 120.361 1.50 -HK5 C16 C21 C20 120.697 1.50 -HK5 C16 C21 H17 119.580 1.50 -HK5 C20 C21 H17 119.723 1.50 -HK5 C15 C16 C17 120.771 2.90 -HK5 C15 C16 C21 120.771 2.90 -HK5 C17 C16 C21 118.459 1.50 -HK5 N4 C15 C13 107.324 1.50 -HK5 N4 C15 C16 124.467 1.50 -HK5 C13 C15 C16 128.210 2.28 -HK5 N3 N4 C15 110.054 1.50 -HK5 N3 N4 H1 122.493 3.00 -HK5 C15 N4 H1 127.453 3.00 -HK5 C14 N3 N4 106.233 1.50 -HK5 N3 C14 C4 132.056 3.00 -HK5 N3 C14 C13 108.630 2.69 -HK5 C4 C14 C13 119.313 3.00 -HK5 C3 C4 C14 132.692 2.62 -HK5 C3 C4 C5 120.293 1.50 -HK5 C14 C4 C5 107.015 2.37 -HK5 C2 C3 C4 118.810 1.50 -HK5 C2 C3 H5 120.831 1.50 -HK5 C4 C3 H5 120.359 1.50 -HK5 C14 C13 C15 107.760 3.00 -HK5 C14 C13 C12 111.969 2.23 -HK5 C15 C13 C12 140.272 3.00 -HK5 C5 C12 C13 101.501 2.01 -HK5 C5 C12 H13 111.506 1.50 -HK5 C5 C12 H12 111.506 1.50 -HK5 C13 C12 H13 111.837 1.50 -HK5 C13 C12 H12 111.837 1.50 -HK5 H13 C12 H12 109.145 2.04 -HK5 C4 C5 C6 120.146 1.50 -HK5 C4 C5 C12 110.183 1.50 -HK5 C6 C5 C12 129.672 2.70 -HK5 C7 C6 C5 119.878 1.50 -HK5 C7 C6 H6 119.954 1.50 -HK5 C5 C6 H6 120.168 1.50 -HK5 C2 C7 C8 120.490 2.06 -HK5 C2 C7 C6 119.013 1.50 -HK5 C8 C7 C6 120.497 1.50 -HK5 O C2 C3 121.575 3.00 -HK5 O C2 C7 116.566 2.07 -HK5 C3 C2 C7 121.859 1.50 -HK5 C1 O C2 118.244 1.50 -HK5 O C1 H4 109.428 1.50 -HK5 O C1 H2 109.428 1.50 -HK5 O C1 H3 109.428 1.50 -HK5 H4 C1 H2 109.509 1.50 -HK5 H4 C1 H3 109.509 1.50 -HK5 H2 C1 H3 109.509 1.50 -HK5 N1 C8 C7 113.138 1.61 -HK5 N1 C8 H8 108.856 1.50 -HK5 N1 C8 H7 108.856 1.50 -HK5 C7 C8 H8 109.154 1.50 -HK5 C7 C8 H7 109.154 1.50 -HK5 H8 C8 H7 107.959 1.50 -HK5 C9 N1 C11 108.641 1.96 -HK5 C9 N1 C8 121.985 2.29 -HK5 C11 N1 C8 125.852 1.50 -HK5 N2 C11 N1 113.063 1.50 -HK5 N2 C11 H11 124.087 1.50 -HK5 N1 C11 H11 122.850 1.68 -HK5 C10 N2 C11 104.780 1.50 -HK5 C9 C10 N2 110.439 1.50 -HK5 C9 C10 H10 125.217 1.50 -HK5 N2 C10 H10 124.330 1.50 -HK5 C10 C9 N1 107.684 2.05 -HK5 C10 C9 H9 127.240 1.85 -HK5 N1 C9 H9 125.075 1.80 +HK5 C19 C22 N5 180.000 3.00 +HK5 C18 C19 C20 120.205 1.50 +HK5 C18 C19 C22 119.898 1.50 +HK5 C20 C19 C22 119.898 1.50 +HK5 C17 C18 C19 119.992 1.50 +HK5 C17 C18 H15 119.712 1.50 +HK5 C19 C18 H15 120.296 1.50 +HK5 C16 C17 C18 120.773 1.50 +HK5 C16 C17 H14 119.534 1.50 +HK5 C18 C17 H14 119.694 1.50 +HK5 C21 C20 C19 119.992 1.50 +HK5 C21 C20 H16 119.712 1.50 +HK5 C19 C20 H16 120.296 1.50 +HK5 C16 C21 C20 120.773 1.50 +HK5 C16 C21 H17 119.534 1.50 +HK5 C20 C21 H17 119.694 1.50 +HK5 C15 C16 C17 120.868 3.00 +HK5 C15 C16 C21 120.868 3.00 +HK5 C17 C16 C21 118.265 1.86 +HK5 N4 C15 C13 107.005 1.85 +HK5 N4 C15 C16 124.196 1.74 +HK5 C13 C15 C16 128.799 3.00 +HK5 N3 N4 C15 109.838 1.50 +HK5 N3 N4 H1 122.245 3.00 +HK5 C15 N4 H1 127.917 3.00 +HK5 C14 N3 N4 105.912 1.50 +HK5 N3 C14 C4 136.974 3.00 +HK5 N3 C14 C13 108.901 3.00 +HK5 C4 C14 C13 114.125 3.00 +HK5 C3 C4 C14 131.457 3.00 +HK5 C3 C4 C5 120.619 1.50 +HK5 C14 C4 C5 107.923 3.00 +HK5 C2 C3 C4 118.877 1.50 +HK5 C2 C3 H5 120.710 1.50 +HK5 C4 C3 H5 120.413 1.50 +HK5 C14 C13 C15 108.344 3.00 +HK5 C14 C13 C12 111.789 3.00 +HK5 C15 C13 C12 139.868 1.50 +HK5 C5 C12 C13 101.682 1.50 +HK5 C5 C12 H13 111.495 1.50 +HK5 C5 C12 H12 111.495 1.50 +HK5 C13 C12 H13 111.568 1.50 +HK5 C13 C12 H12 111.568 1.50 +HK5 H13 C12 H12 109.299 1.50 +HK5 C4 C5 C6 120.261 1.50 +HK5 C4 C5 C12 109.970 1.50 +HK5 C6 C5 C12 129.769 1.50 +HK5 C7 C6 C5 119.942 1.50 +HK5 C7 C6 H6 119.877 1.50 +HK5 C5 C6 H6 120.181 1.50 +HK5 C2 C7 C8 120.882 2.00 +HK5 C2 C7 C6 118.658 1.50 +HK5 C8 C7 C6 120.459 2.17 +HK5 O C2 C3 121.685 3.00 +HK5 O C2 C7 116.673 3.00 +HK5 C3 C2 C7 121.642 1.50 +HK5 C1 O C2 118.204 1.50 +HK5 O C1 H4 109.437 1.50 +HK5 O C1 H2 109.437 1.50 +HK5 O C1 H3 109.437 1.50 +HK5 H4 C1 H2 109.501 1.55 +HK5 H4 C1 H3 109.501 1.55 +HK5 H2 C1 H3 109.501 1.55 +HK5 N1 C8 C7 112.961 1.93 +HK5 N1 C8 H8 108.566 2.13 +HK5 N1 C8 H7 108.566 2.13 +HK5 C7 C8 H8 109.161 1.50 +HK5 C7 C8 H7 109.161 1.50 +HK5 H8 C8 H7 107.993 2.47 +HK5 C9 N1 C11 106.667 1.50 +HK5 C9 N1 C8 126.944 1.50 +HK5 C11 N1 C8 126.389 1.50 +HK5 N2 C11 N1 111.733 2.21 +HK5 N2 C11 H11 124.757 2.31 +HK5 N1 C11 H11 123.510 3.00 +HK5 C10 N2 C11 105.388 3.00 +HK5 C9 C10 N2 109.927 3.00 +HK5 C9 C10 H10 125.363 2.93 +HK5 N2 C10 H10 124.709 2.79 +HK5 C10 C9 N1 106.285 1.50 +HK5 C10 C9 H9 127.817 3.00 +HK5 N1 C9 H9 125.898 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -224,103 +276,138 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HK5 const_24 C4 C14 N3 N4 180.000 10.0 2 -HK5 sp2_sp2_4 N3 C14 C4 C3 0.000 5.0 2 -HK5 const_25 C15 C13 C14 N3 0.000 10.0 2 -HK5 const_50 C2 C3 C4 C14 180.000 10.0 2 -HK5 const_13 C3 C4 C5 C6 0.000 10.0 2 -HK5 const_55 O C2 C3 C4 180.000 10.0 2 -HK5 sp2_sp3_7 C14 C13 C12 C5 0.000 10.0 6 -HK5 sp2_sp3_1 C4 C5 C12 C13 0.000 10.0 6 -HK5 const_65 C4 C5 C6 C7 0.000 10.0 2 -HK5 const_62 C5 C6 C7 C8 180.000 10.0 2 -HK5 const_60 O C2 C7 C8 0.000 10.0 2 -HK5 sp2_sp3_20 C2 C7 C8 N1 -90.000 10.0 6 -HK5 sp2_sp2_5 C3 C2 O C1 180.000 5.0 2 -HK5 other_tor_1 N5 C22 C19 C18 90.000 10.0 1 -HK5 sp3_sp3_2 H4 C1 O C2 -60.000 10.0 3 -HK5 sp2_sp3_14 C9 N1 C8 C7 -90.000 10.0 6 -HK5 const_70 N2 C11 N1 C8 180.000 10.0 2 -HK5 const_sp2_sp2_2 C10 C9 N1 C8 180.000 5.0 2 -HK5 const_11 N1 C11 N2 C10 0.000 10.0 2 -HK5 const_sp2_sp2_9 C9 C10 N2 C11 0.000 5.0 2 -HK5 const_sp2_sp2_5 N2 C10 C9 N1 0.000 5.0 2 -HK5 const_30 C17 C18 C19 C22 180.000 10.0 2 -HK5 const_79 C22 C19 C20 C21 180.000 10.0 2 -HK5 const_33 C16 C17 C18 C19 0.000 10.0 2 -HK5 const_39 C15 C16 C17 C18 180.000 10.0 2 -HK5 const_45 C19 C20 C21 C16 0.000 10.0 2 -HK5 const_43 C15 C16 C21 C20 180.000 10.0 2 -HK5 sp2_sp2_7 N4 C15 C16 C17 180.000 5.0 2 -HK5 const_73 C14 C13 C15 N4 0.000 10.0 2 -HK5 const_17 C13 C15 N4 N3 0.000 10.0 2 -HK5 const_21 C14 N3 N4 C15 0.000 10.0 2 +HK5 const_0 C4 C14 N3 N4 180.000 0.0 1 +HK5 sp2_sp2_1 N3 C14 C4 C3 0.000 5.0 1 +HK5 const_1 C15 C13 C14 N3 0.000 0.0 1 +HK5 const_2 C2 C3 C4 C14 180.000 0.0 1 +HK5 const_3 C3 C4 C5 C6 0.000 0.0 1 +HK5 const_4 O C2 C3 C4 180.000 0.0 1 +HK5 sp2_sp3_1 C14 C13 C12 C5 0.000 20.0 6 +HK5 sp2_sp3_2 C4 C5 C12 C13 0.000 20.0 6 +HK5 const_5 C4 C5 C6 C7 0.000 0.0 1 +HK5 const_6 C5 C6 C7 C8 180.000 0.0 1 +HK5 const_7 O C2 C7 C8 0.000 0.0 1 +HK5 sp2_sp3_3 C2 C7 C8 N1 -90.000 20.0 6 +HK5 sp2_sp2_2 C3 C2 O C1 180.000 5.0 2 +HK5 sp2_sp3_4 H4 C1 O C2 -60.000 20.0 3 +HK5 sp2_sp3_5 C9 N1 C8 C7 -90.000 20.0 6 +HK5 const_8 N2 C11 N1 C8 180.000 0.0 1 +HK5 const_9 C10 C9 N1 C8 180.000 0.0 1 +HK5 const_10 N1 C11 N2 C10 0.000 0.0 1 +HK5 const_11 C9 C10 N2 C11 0.000 0.0 1 +HK5 const_12 N2 C10 C9 N1 0.000 0.0 1 +HK5 const_13 C17 C18 C19 C22 180.000 0.0 1 +HK5 const_14 C22 C19 C20 C21 180.000 0.0 1 +HK5 const_15 C16 C17 C18 C19 0.000 0.0 1 +HK5 const_16 C15 C16 C17 C18 180.000 0.0 1 +HK5 const_17 C19 C20 C21 C16 0.000 0.0 1 +HK5 const_18 C15 C16 C21 C20 180.000 0.0 1 +HK5 sp2_sp2_3 N4 C15 C16 C17 180.000 5.0 2 +HK5 const_19 C14 C13 C15 N4 0.000 0.0 1 +HK5 const_20 C13 C15 N4 N3 0.000 0.0 1 +HK5 const_21 C14 N3 N4 C15 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HK5 plan-1 C12 0.020 -HK5 plan-1 C13 0.020 -HK5 plan-1 C14 0.020 -HK5 plan-1 C15 0.020 -HK5 plan-1 C16 0.020 -HK5 plan-1 C4 0.020 -HK5 plan-1 H1 0.020 -HK5 plan-1 N3 0.020 -HK5 plan-1 N4 0.020 -HK5 plan-2 C12 0.020 -HK5 plan-2 C14 0.020 -HK5 plan-2 C2 0.020 -HK5 plan-2 C3 0.020 -HK5 plan-2 C4 0.020 -HK5 plan-2 C5 0.020 -HK5 plan-2 C6 0.020 -HK5 plan-2 C7 0.020 -HK5 plan-2 C8 0.020 -HK5 plan-2 H5 0.020 -HK5 plan-2 H6 0.020 -HK5 plan-2 O 0.020 -HK5 plan-3 C10 0.020 -HK5 plan-3 C11 0.020 -HK5 plan-3 C8 0.020 -HK5 plan-3 C9 0.020 -HK5 plan-3 H10 0.020 -HK5 plan-3 H11 0.020 -HK5 plan-3 H9 0.020 -HK5 plan-3 N1 0.020 -HK5 plan-3 N2 0.020 -HK5 plan-4 C15 0.020 -HK5 plan-4 C16 0.020 -HK5 plan-4 C17 0.020 -HK5 plan-4 C18 0.020 -HK5 plan-4 C19 0.020 -HK5 plan-4 C20 0.020 -HK5 plan-4 C21 0.020 -HK5 plan-4 C22 0.020 -HK5 plan-4 H14 0.020 -HK5 plan-4 H15 0.020 -HK5 plan-4 H16 0.020 -HK5 plan-4 H17 0.020 +HK5 plan-1 C12 0.020 +HK5 plan-1 C13 0.020 +HK5 plan-1 C14 0.020 +HK5 plan-1 C15 0.020 +HK5 plan-1 C16 0.020 +HK5 plan-1 C4 0.020 +HK5 plan-1 H1 0.020 +HK5 plan-1 N3 0.020 +HK5 plan-1 N4 0.020 +HK5 plan-2 C12 0.020 +HK5 plan-2 C14 0.020 +HK5 plan-2 C2 0.020 +HK5 plan-2 C3 0.020 +HK5 plan-2 C4 0.020 +HK5 plan-2 C5 0.020 +HK5 plan-2 C6 0.020 +HK5 plan-2 C7 0.020 +HK5 plan-2 C8 0.020 +HK5 plan-2 H5 0.020 +HK5 plan-2 H6 0.020 +HK5 plan-2 O 0.020 +HK5 plan-3 C10 0.020 +HK5 plan-3 C11 0.020 +HK5 plan-3 C8 0.020 +HK5 plan-3 C9 0.020 +HK5 plan-3 H10 0.020 +HK5 plan-3 H11 0.020 +HK5 plan-3 H9 0.020 +HK5 plan-3 N1 0.020 +HK5 plan-3 N2 0.020 +HK5 plan-4 C15 0.020 +HK5 plan-4 C16 0.020 +HK5 plan-4 C17 0.020 +HK5 plan-4 C18 0.020 +HK5 plan-4 C19 0.020 +HK5 plan-4 C20 0.020 +HK5 plan-4 C21 0.020 +HK5 plan-4 C22 0.020 +HK5 plan-4 H14 0.020 +HK5 plan-4 H15 0.020 +HK5 plan-4 H16 0.020 +HK5 plan-4 H17 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HK5 ring-1 C15 YES +HK5 ring-1 N4 YES +HK5 ring-1 N3 YES +HK5 ring-1 C14 YES +HK5 ring-1 C13 YES +HK5 ring-2 C14 NO +HK5 ring-2 C4 NO +HK5 ring-2 C13 NO +HK5 ring-2 C12 NO +HK5 ring-2 C5 NO +HK5 ring-3 C4 YES +HK5 ring-3 C3 YES +HK5 ring-3 C5 YES +HK5 ring-3 C6 YES +HK5 ring-3 C7 YES +HK5 ring-3 C2 YES +HK5 ring-4 N1 YES +HK5 ring-4 C11 YES +HK5 ring-4 N2 YES +HK5 ring-4 C10 YES +HK5 ring-4 C9 YES +HK5 ring-5 C19 YES +HK5 ring-5 C18 YES +HK5 ring-5 C17 YES +HK5 ring-5 C20 YES +HK5 ring-5 C21 YES +HK5 ring-5 C16 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -HK5 SMILES ACDLabs 12.01 N#Cc1ccc(cc1)c2c4c(nn2)c3cc(OC)c(cc3C4)Cn5ccnc5 -HK5 InChI InChI 1.03 InChI=1S/C22H17N5O/c1-28-20-10-18-16(8-17(20)12-27-7-6-24-13-27)9-19-21(25-26-22(18)19)15-4-2-14(11-23)3-5-15/h2-8,10,13H,9,12H2,1H3,(H,25,26) -HK5 InChIKey InChI 1.03 XEPCYHKWASJTHM-UHFFFAOYSA-N -HK5 SMILES_CANONICAL CACTVS 3.370 COc1cc2c(Cc3c([nH]nc23)c4ccc(cc4)C#N)cc1Cn5ccnc5 -HK5 SMILES CACTVS 3.370 COc1cc2c(Cc3c([nH]nc23)c4ccc(cc4)C#N)cc1Cn5ccnc5 -HK5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 COc1cc-2c(cc1Cn3ccnc3)Cc4c2n[nH]c4c5ccc(cc5)C#N -HK5 SMILES "OpenEye OEToolkits" 1.7.6 COc1cc-2c(cc1Cn3ccnc3)Cc4c2n[nH]c4c5ccc(cc5)C#N +HK5 SMILES ACDLabs 12.01 "N#Cc1ccc(cc1)c2c4c(nn2)c3cc(OC)c(cc3C4)Cn5ccnc5" +HK5 InChI InChI 1.03 "InChI=1S/C22H17N5O/c1-28-20-10-18-16(8-17(20)12-27-7-6-24-13-27)9-19-21(25-26-22(18)19)15-4-2-14(11-23)3-5-15/h2-8,10,13H,9,12H2,1H3,(H,25,26)" +HK5 InChIKey InChI 1.03 XEPCYHKWASJTHM-UHFFFAOYSA-N +HK5 SMILES_CANONICAL CACTVS 3.370 "COc1cc2c(Cc3c([nH]nc23)c4ccc(cc4)C#N)cc1Cn5ccnc5" +HK5 SMILES CACTVS 3.370 "COc1cc2c(Cc3c([nH]nc23)c4ccc(cc4)C#N)cc1Cn5ccnc5" +HK5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cc-2c(cc1Cn3ccnc3)Cc4c2n[nH]c4c5ccc(cc5)C#N" +HK5 SMILES "OpenEye OEToolkits" 1.7.6 "COc1cc-2c(cc1Cn3ccnc3)Cc4c2n[nH]c4c5ccc(cc5)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HK5 acedrg 243 "dictionary generator" -HK5 acedrg_database 11 "data source" -HK5 rdkit 2017.03.2 "Chemoinformatics tool" -HK5 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HK5 acedrg 326 "dictionary generator" +HK5 acedrg_database 12 "data source" +HK5 rdkit 2023.03.3 "Chemoinformatics tool" +HK5 servalcat 0.4.120 'optimization tool' diff --git a/h/HKI.cif b/h/HKI.cif index c29a2d857..939a24422 100644 --- a/h/HKI.cif +++ b/h/HKI.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,174 +7,252 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HKI HKI N-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)butanamide NON-POLYMER 71 40 . -# +HKI HKI "N-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)butanamide" NON-POLYMER 71 40 . + data_comp_HKI -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HKI CAJ C CSP 0 2.472 23.494 54.158 -HKI CAL C CR16 0 -0.241 31.938 49.600 -HKI CAK C CR16 0 -1.169 32.024 48.585 -HKI CAO C CR16 0 -1.455 24.468 52.371 -HKI CAP C CR16 0 -1.718 25.672 51.741 -HKI CAN C CR16 0 -0.245 30.828 50.433 -HKI CAS C CR16 0 0.009 19.923 51.639 -HKI CAT C CR16 0 2.375 18.429 51.769 -HKI CAR C CR16 0 0.747 24.418 51.397 -HKI CAM C CR16 0 -2.072 30.990 48.440 -HKI CAQ C CR16 0 3.501 21.350 53.518 -HKI CBL C CR6 0 2.329 22.214 53.512 -HKI CBR C CR66 0 1.144 20.479 52.292 -HKI CBQ C CR66 0 2.346 19.715 52.355 -HKI CBI C CR6 0 -0.230 23.824 52.210 -HKI CBM C CR6 0 0.072 18.667 51.075 -HKI CBP C CR6 0 1.141 21.779 52.891 -HKI CBN C CR6 0 -0.754 26.268 50.932 -HKI CBO C CR6 0 1.264 17.920 51.140 -HKI CBJ C CR6 0 0.474 25.622 50.774 -HKI CBK C CR6 0 -1.180 29.835 50.222 -HKI CBH C C 0 -2.278 17.869 50.924 -HKI CAA C CH3 0 1.838 15.063 48.937 -HKI CAB C CH3 0 -5.678 20.942 47.721 -HKI CAC C CH3 0 -5.765 19.305 45.964 -HKI CAV C CH2 0 -1.248 28.602 51.087 -HKI CAX C CH2 0 -3.363 17.652 49.894 -HKI CBT C CH2 0 -3.706 18.904 49.100 -HKI CAY C CH2 0 -4.857 18.692 48.131 -HKI CAU C CH2 0 2.214 16.376 49.554 -HKI NAD N NSP 0 2.624 24.515 54.662 -HKI NBA N NRD6 0 3.499 20.157 52.962 -HKI NAZ N NRD6 0 -2.090 29.907 49.239 -HKI NBC N NH1 0 -0.009 22.596 52.878 -HKI NBB N NH1 0 -1.041 18.083 50.418 -HKI NBU N NT 0 -5.014 19.769 47.138 -HKI OAG O O 0 -2.512 17.846 52.126 -HKI OBE O O2 0 -0.957 27.452 50.290 -HKI OBD O O2 0 1.240 16.678 50.561 -HKI CLA CL CL 0 1.694 26.339 49.772 -HKI H1 H H 0 0.391 32.628 49.727 -HKI H2 H H 0 -1.188 32.768 48.004 -HKI H3 H H 0 -2.117 24.078 52.915 -HKI H4 H H 0 -2.550 26.092 51.860 -HKI H5 H H 0 0.383 30.752 51.134 -HKI H6 H H 0 -0.789 20.417 51.591 -HKI H7 H H 0 3.161 17.923 51.806 -HKI H8 H H 0 1.625 23.978 51.270 -HKI H9 H H 0 -2.710 31.041 47.747 -HKI H10 H H 0 4.288 21.654 53.933 -HKI H11 H H 0 2.599 14.700 48.456 -HKI H12 H H 0 1.099 15.195 48.319 -HKI H13 H H 0 1.569 14.440 49.633 -HKI H14 H H 0 -5.182 21.246 48.505 -HKI H15 H H 0 -6.589 20.705 47.985 -HKI H16 H H 0 -5.710 21.661 47.060 -HKI H17 H H 0 -5.898 20.048 45.343 -HKI H18 H H 0 -6.635 18.961 46.249 -HKI H19 H H 0 -5.267 18.595 45.515 -HKI H20 H H 0 -2.145 28.519 51.477 -HKI H21 H H 0 -0.599 28.675 51.820 -HKI H22 H H 0 -4.171 17.334 50.351 -HKI H23 H H 0 -3.076 16.948 49.274 -HKI H24 H H 0 -2.915 19.189 48.597 -HKI H25 H H 0 -3.942 19.622 49.723 -HKI H26 H H 0 -5.688 18.607 48.644 -HKI H27 H H 0 -4.713 17.843 47.663 -HKI H28 H H 0 2.226 17.079 48.873 -HKI H29 H H 0 3.105 16.317 49.957 -HKI H30 H H 0 -0.702 22.296 53.363 -HKI H31 H H 0 -0.905 17.829 49.592 +HKI CAJ CAJ C CSP 0 2.841 23.475 53.805 +HKI CAL CAL C CR16 0 -0.294 31.959 49.829 +HKI CAK CAK C CR16 0 -1.034 32.119 48.683 +HKI CAO CAO C CR16 0 -1.183 24.547 52.621 +HKI CAP CAP C CR16 0 -1.452 25.838 52.207 +HKI CAN CAN C CR16 0 -0.512 30.849 50.623 +HKI CAS CAS C CR16 0 0.122 19.888 51.594 +HKI CAT CAT C CR16 0 2.419 18.328 51.697 +HKI CAR CAR C CR16 0 0.870 24.551 51.379 +HKI CAM CAM C CR16 0 -1.966 31.164 48.370 +HKI CAQ CAQ C CR16 0 3.693 21.278 53.212 +HKI CBL CBL C CR6 0 2.576 22.191 53.227 +HKI CBR CBR C CR66 0 1.285 20.437 52.172 +HKI CBQ CBQ C CR66 0 2.453 19.643 52.207 +HKI CBI CBI C CR6 0 -0.025 23.885 52.220 +HKI CBM CBM C CR6 0 0.111 18.618 51.097 +HKI CBP CBP C CR6 0 1.349 21.792 52.660 +HKI CBN CBN C CR6 0 -0.566 26.505 51.369 +HKI CBO CBO C CR6 0 1.266 17.820 51.156 +HKI CBJ CBJ C CR6 0 0.592 25.837 50.970 +HKI CBK CBK C CR6 0 -1.469 29.934 50.242 +HKI CBH CBH C C 0 -2.354 18.311 50.551 +HKI CAA CAA C CH3 0 1.448 14.592 49.375 +HKI CAB CAB C CH3 0 -6.195 20.897 47.441 +HKI CAC CAC C CH3 0 -5.907 19.090 45.793 +HKI CAV CAV C CH2 0 -1.759 28.700 51.057 +HKI CAX CAX C CH2 0 -3.232 17.639 49.511 +HKI CBT CBT C CH2 0 -3.603 18.556 48.346 +HKI CAY CAY C CH2 0 -5.097 18.768 48.127 +HKI CAU CAU C CH2 0 1.972 15.497 50.445 +HKI NAD NAD N NSP 0 3.053 24.499 54.267 +HKI NBA NBA N N20 0 3.656 20.063 52.732 +HKI NAZ NAZ N N20 0 -2.194 30.080 49.126 +HKI NBC NBC N NH1 0 0.210 22.551 52.660 +HKI NBB NBB N NH1 0 -1.024 17.986 50.524 +HKI NBU NBU N N30 0 -5.398 19.729 47.022 +HKI OAG OAG O O 0 -2.846 19.061 51.399 +HKI OBE OBE O O 0 -0.688 27.772 50.878 +HKI OBD OBD O O 0 1.033 16.574 50.615 +HKI CLA CLA CL CL 0 1.711 26.646 49.930 +HKI H1 H1 H H 0 0.355 32.600 50.071 +HKI H2 H2 H H 0 -0.905 32.868 48.124 +HKI H3 H3 H H 0 -1.795 24.108 53.187 +HKI H4 H4 H H 0 -2.238 26.259 52.494 +HKI H5 H5 H H 0 -0.022 30.721 51.404 +HKI H6 H6 H H 0 -0.657 20.411 51.542 +HKI H7 H7 H H 0 3.195 17.803 51.740 +HKI H8 H8 H H 0 1.653 24.127 51.089 +HKI H9 H9 H H 0 -2.476 31.271 47.584 +HKI H10 H10 H H 0 4.520 21.576 53.577 +HKI H11 H11 H H 0 2.072 13.863 49.233 +HKI H12 H12 H H 0 1.342 15.093 48.550 +HKI H13 H13 H H 0 0.588 14.233 49.647 +HKI H14 H14 H H 0 -5.771 21.328 48.208 +HKI H15 H15 H H 0 -7.096 20.613 47.691 +HKI H16 H16 H H 0 -6.251 21.541 46.708 +HKI H17 H17 H H 0 -6.027 19.761 45.093 +HKI H18 H18 H H 0 -6.765 18.657 45.974 +HKI H19 H19 H H 0 -5.269 18.420 45.482 +HKI H20 H20 H H 0 -1.840 28.939 52.006 +HKI H21 H21 H H 0 -2.606 28.295 50.767 +HKI H22 H22 H H 0 -2.772 16.850 49.155 +HKI H23 H23 H H 0 -4.051 17.325 49.953 +HKI H24 H24 H H 0 -3.183 19.434 48.481 +HKI H25 H25 H H 0 -3.219 18.186 47.521 +HKI H26 H26 H H 0 -5.512 17.899 47.931 +HKI H27 H27 H H 0 -5.492 19.094 48.965 +HKI H28 H28 H H 0 2.072 15.004 51.285 +HKI H29 H29 H H 0 2.847 15.850 50.185 +HKI H30 H30 H H 0 -0.497 22.184 53.036 +HKI H31 H31 H H 0 -0.814 17.248 50.087 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HKI CAJ C(C[6a]C[6a]2)(N) +HKI CAL C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +HKI CAK C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +HKI CAO C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +HKI CAP C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|Cl<1>,1|C<3>,1|N<3>} +HKI CAN C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +HKI CAS C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(H){1|N<2>,1|N<3>,1|O<2>,2|C<3>} +HKI CAT C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]O)(H){1|N<3>,3|C<3>} +HKI CAR C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +HKI CAM C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +HKI CAQ C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(H){1|N<3>,2|C<3>} +HKI CBL C[6a](C[6a]C[6a,6a]N)(C[6a]N[6a]H)(CN){2|C<3>} +HKI CBR C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +HKI CBQ C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|N<3>,1|O<2>,2|C<3>,2|H<1>} +HKI CBI C[6a](C[6a]C[6a]H)2(NC[6a]H){1|Cl<1>,1|C<3>,1|H<1>} +HKI CBM C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(NCH){1|H<1>,2|C<3>} +HKI CBP C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(NC[6a]H){1|N<2>,2|C<3>,2|H<1>} +HKI CBN C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +HKI CBO C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(OC){1|C<3>,1|H<1>,1|N<2>} +HKI CBJ C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(Cl){1|C<3>,1|H<1>,1|N<3>} +HKI CBK C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHO){1|C<3>,2|H<1>} +HKI CBH C(NC[6a]H)(CCHH)(O) +HKI CAA C(CHHO)(H)3 +HKI CAB C(NCC)(H)3 +HKI CAC C(NCC)(H)3 +HKI CAV C(C[6a]C[6a]N[6a])(OC[6a])(H)2 +HKI CAX C(CCHH)(CNO)(H)2 +HKI CBT C(CCHH)(CHHN)(H)2 +HKI CAY C(CCHH)(NCC)(H)2 +HKI CAU C(OC[6a])(CH3)(H)2 +HKI NAD N(CC[6a]) +HKI NBA N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>} +HKI NAZ N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +HKI NBC N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(H) +HKI NBB N(C[6a]C[6a]2)(CCO)(H) +HKI NBU N(CCHH)(CH3)2 +HKI OAG O(CCN) +HKI OBE O(C[6a]C[6a]2)(CC[6a]HH) +HKI OBD O(C[6a]C[6a]2)(CCHH) +HKI CLA Cl(C[6a]C[6a]2) +HKI H1 H(C[6a]C[6a]2) +HKI H2 H(C[6a]C[6a]2) +HKI H3 H(C[6a]C[6a]2) +HKI H4 H(C[6a]C[6a]2) +HKI H5 H(C[6a]C[6a]2) +HKI H6 H(C[6a]C[6a,6a]C[6a]) +HKI H7 H(C[6a]C[6a,6a]C[6a]) +HKI H8 H(C[6a]C[6a]2) +HKI H9 H(C[6a]C[6a]N[6a]) +HKI H10 H(C[6a]C[6a]N[6a]) +HKI H11 H(CCHH) +HKI H12 H(CCHH) +HKI H13 H(CCHH) +HKI H14 H(CHHN) +HKI H15 H(CHHN) +HKI H16 H(CHHN) +HKI H17 H(CHHN) +HKI H18 H(CHHN) +HKI H19 H(CHHN) +HKI H20 H(CC[6a]HO) +HKI H21 H(CC[6a]HO) +HKI H22 H(CCCH) +HKI H23 H(CCCH) +HKI H24 H(CCCH) +HKI H25 H(CCCH) +HKI H26 H(CCHN) +HKI H27 H(CCHN) +HKI H28 H(CCHO) +HKI H29 H(CCHO) +HKI H30 H(NC[6a]2) +HKI H31 H(NC[6a]C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HKI CAC NBU SINGLE n 1.466 0.0117 1.466 0.0117 -HKI CAY NBU SINGLE n 1.468 0.0114 1.468 0.0114 -HKI CAB NBU SINGLE n 1.466 0.0117 1.466 0.0117 -HKI CBT CAY SINGLE n 1.517 0.0197 1.517 0.0197 -HKI CAX CBT SINGLE n 1.521 0.0100 1.521 0.0100 -HKI CBH CAX SINGLE n 1.510 0.0129 1.510 0.0129 -HKI CAM NAZ DOUBLE y 1.342 0.0113 1.342 0.0113 -HKI CAK CAM SINGLE y 1.374 0.0152 1.374 0.0152 -HKI CBK NAZ SINGLE y 1.338 0.0100 1.338 0.0100 -HKI CBH NBB SINGLE n 1.350 0.0120 1.350 0.0120 -HKI CBM NBB SINGLE n 1.416 0.0107 1.416 0.0107 -HKI CBH OAG DOUBLE n 1.223 0.0143 1.223 0.0143 -HKI CBN OBE SINGLE n 1.361 0.0100 1.361 0.0100 -HKI CAV OBE SINGLE n 1.427 0.0100 1.427 0.0100 -HKI CAL CAK DOUBLE y 1.372 0.0130 1.372 0.0130 -HKI CBJ CLA SINGLE n 1.733 0.0100 1.733 0.0100 -HKI CBN CBJ DOUBLE y 1.392 0.0100 1.392 0.0100 -HKI CAP CBN SINGLE y 1.389 0.0100 1.389 0.0100 -HKI CAR CBJ SINGLE y 1.378 0.0114 1.378 0.0114 -HKI CAO CAP DOUBLE y 1.381 0.0100 1.381 0.0100 -HKI CAS CBM DOUBLE y 1.368 0.0156 1.368 0.0156 -HKI CBM CBO SINGLE y 1.401 0.0100 1.401 0.0100 -HKI CAR CBI DOUBLE y 1.397 0.0100 1.397 0.0100 -HKI CBK CAV SINGLE n 1.507 0.0100 1.507 0.0100 -HKI CAN CBK DOUBLE y 1.373 0.0132 1.373 0.0132 -HKI CAO CBI SINGLE y 1.389 0.0100 1.389 0.0100 -HKI CAS CBR SINGLE y 1.415 0.0145 1.415 0.0145 -HKI CBI NBC SINGLE n 1.406 0.0136 1.406 0.0136 -HKI CBO OBD SINGLE n 1.368 0.0103 1.368 0.0103 -HKI CAU OBD SINGLE n 1.432 0.0104 1.432 0.0104 -HKI CAL CAN SINGLE y 1.381 0.0129 1.381 0.0129 -HKI CBP NBC SINGLE n 1.400 0.0200 1.400 0.0200 -HKI CAT CBO DOUBLE y 1.368 0.0109 1.368 0.0109 -HKI CAA CAU SINGLE n 1.498 0.0164 1.498 0.0164 -HKI CBR CBP DOUBLE y 1.425 0.0132 1.425 0.0132 -HKI CBR CBQ SINGLE y 1.421 0.0100 1.421 0.0100 -HKI CBL CBP SINGLE y 1.406 0.0100 1.406 0.0100 -HKI CAT CBQ SINGLE y 1.411 0.0100 1.411 0.0100 -HKI CBQ NBA DOUBLE y 1.370 0.0100 1.370 0.0100 -HKI CAJ CBL SINGLE n 1.440 0.0102 1.440 0.0102 -HKI CAQ CBL DOUBLE y 1.447 0.0174 1.447 0.0174 -HKI CAJ NAD TRIPLE n 1.149 0.0200 1.149 0.0200 -HKI CAQ NBA SINGLE y 1.311 0.0100 1.311 0.0100 -HKI CAL H1 SINGLE n 1.082 0.0130 0.944 0.0191 -HKI CAK H2 SINGLE n 1.082 0.0130 0.944 0.0200 -HKI CAO H3 SINGLE n 1.082 0.0130 0.942 0.0170 -HKI CAP H4 SINGLE n 1.082 0.0130 0.939 0.0116 -HKI CAN H5 SINGLE n 1.082 0.0130 0.944 0.0193 -HKI CAS H6 SINGLE n 1.082 0.0130 0.940 0.0175 -HKI CAT H7 SINGLE n 1.082 0.0130 0.936 0.0100 -HKI CAR H8 SINGLE n 1.082 0.0130 0.991 0.0200 -HKI CAM H9 SINGLE n 1.082 0.0130 0.943 0.0162 -HKI CAQ H10 SINGLE n 1.082 0.0130 0.940 0.0102 -HKI CAA H11 SINGLE n 1.089 0.0100 0.971 0.0156 -HKI CAA H12 SINGLE n 1.089 0.0100 0.971 0.0156 -HKI CAA H13 SINGLE n 1.089 0.0100 0.971 0.0156 -HKI CAB H14 SINGLE n 1.089 0.0100 0.977 0.0113 -HKI CAB H15 SINGLE n 1.089 0.0100 0.977 0.0113 -HKI CAB H16 SINGLE n 1.089 0.0100 0.977 0.0113 -HKI CAC H17 SINGLE n 1.089 0.0100 0.977 0.0113 -HKI CAC H18 SINGLE n 1.089 0.0100 0.977 0.0113 -HKI CAC H19 SINGLE n 1.089 0.0100 0.977 0.0113 -HKI CAV H20 SINGLE n 1.089 0.0100 0.982 0.0100 -HKI CAV H21 SINGLE n 1.089 0.0100 0.982 0.0100 -HKI CAX H22 SINGLE n 1.089 0.0100 0.981 0.0185 -HKI CAX H23 SINGLE n 1.089 0.0100 0.981 0.0185 -HKI CBT H24 SINGLE n 1.089 0.0100 0.980 0.0160 -HKI CBT H25 SINGLE n 1.089 0.0100 0.980 0.0160 -HKI CAY H26 SINGLE n 1.089 0.0100 0.980 0.0143 -HKI CAY H27 SINGLE n 1.089 0.0100 0.980 0.0143 -HKI CAU H28 SINGLE n 1.089 0.0100 0.979 0.0127 -HKI CAU H29 SINGLE n 1.089 0.0100 0.979 0.0127 -HKI NBC H30 SINGLE n 1.016 0.0100 0.897 0.0200 -HKI NBB H31 SINGLE n 1.016 0.0100 0.874 0.0200 +HKI CAC NBU SINGLE n 1.458 0.0123 1.458 0.0123 +HKI CAY NBU SINGLE n 1.466 0.0150 1.466 0.0150 +HKI CAB NBU SINGLE n 1.458 0.0123 1.458 0.0123 +HKI CBT CAY SINGLE n 1.521 0.0100 1.521 0.0100 +HKI CAX CBT SINGLE n 1.507 0.0200 1.507 0.0200 +HKI CBH CAX SINGLE n 1.513 0.0100 1.513 0.0100 +HKI CAM NAZ DOUBLE y 1.342 0.0111 1.342 0.0111 +HKI CAK CAM SINGLE y 1.373 0.0197 1.373 0.0197 +HKI CBK NAZ SINGLE y 1.338 0.0100 1.338 0.0100 +HKI CBH NBB SINGLE n 1.352 0.0131 1.352 0.0131 +HKI CBM NBB SINGLE n 1.411 0.0110 1.411 0.0110 +HKI CBH OAG DOUBLE n 1.234 0.0150 1.234 0.0150 +HKI CBN OBE SINGLE n 1.359 0.0100 1.359 0.0100 +HKI CAV OBE SINGLE n 1.426 0.0100 1.426 0.0100 +HKI CAL CAK DOUBLE y 1.373 0.0137 1.373 0.0137 +HKI CBJ CLA SINGLE n 1.729 0.0100 1.729 0.0100 +HKI CBN CBJ DOUBLE y 1.396 0.0100 1.396 0.0100 +HKI CAP CBN SINGLE y 1.386 0.0100 1.386 0.0100 +HKI CAR CBJ SINGLE y 1.379 0.0112 1.379 0.0112 +HKI CAO CAP DOUBLE y 1.382 0.0107 1.382 0.0107 +HKI CAS CBM DOUBLE y 1.357 0.0147 1.357 0.0147 +HKI CBM CBO SINGLE y 1.402 0.0103 1.402 0.0103 +HKI CAR CBI DOUBLE y 1.395 0.0100 1.395 0.0100 +HKI CBK CAV SINGLE n 1.506 0.0100 1.506 0.0100 +HKI CAN CBK DOUBLE y 1.377 0.0118 1.377 0.0118 +HKI CAO CBI SINGLE y 1.390 0.0108 1.390 0.0108 +HKI CAS CBR SINGLE y 1.406 0.0114 1.406 0.0114 +HKI CBI NBC SINGLE n 1.394 0.0200 1.394 0.0200 +HKI CBO OBD SINGLE n 1.368 0.0137 1.368 0.0137 +HKI CAU OBD SINGLE n 1.430 0.0154 1.430 0.0154 +HKI CAL CAN SINGLE y 1.381 0.0133 1.381 0.0133 +HKI CBP NBC SINGLE n 1.363 0.0100 1.363 0.0100 +HKI CAT CBO DOUBLE y 1.367 0.0104 1.367 0.0104 +HKI CAA CAU SINGLE n 1.496 0.0200 1.496 0.0200 +HKI CBR CBP DOUBLE y 1.435 0.0100 1.435 0.0100 +HKI CBR CBQ SINGLE y 1.412 0.0100 1.412 0.0100 +HKI CBL CBP SINGLE y 1.405 0.0100 1.405 0.0100 +HKI CAT CBQ SINGLE y 1.412 0.0100 1.412 0.0100 +HKI CBQ NBA DOUBLE y 1.379 0.0100 1.379 0.0100 +HKI CAJ CBL SINGLE n 1.432 0.0100 1.432 0.0100 +HKI CAQ CBL DOUBLE y 1.453 0.0200 1.453 0.0200 +HKI CAJ NAD TRIPLE n 1.143 0.0104 1.143 0.0104 +HKI CAQ NBA SINGLE y 1.311 0.0100 1.311 0.0100 +HKI CAL H1 SINGLE n 1.085 0.0150 0.944 0.0160 +HKI CAK H2 SINGLE n 1.085 0.0150 0.943 0.0187 +HKI CAO H3 SINGLE n 1.085 0.0150 0.942 0.0165 +HKI CAP H4 SINGLE n 1.085 0.0150 0.937 0.0114 +HKI CAN H5 SINGLE n 1.085 0.0150 0.931 0.0200 +HKI CAS H6 SINGLE n 1.085 0.0150 0.943 0.0160 +HKI CAT H7 SINGLE n 1.085 0.0150 0.938 0.0112 +HKI CAR H8 SINGLE n 1.085 0.0150 0.936 0.0111 +HKI CAM H9 SINGLE n 1.085 0.0150 0.943 0.0157 +HKI CAQ H10 SINGLE n 1.085 0.0150 0.951 0.0130 +HKI CAA H11 SINGLE n 1.092 0.0100 0.971 0.0156 +HKI CAA H12 SINGLE n 1.092 0.0100 0.971 0.0156 +HKI CAA H13 SINGLE n 1.092 0.0100 0.971 0.0156 +HKI CAB H14 SINGLE n 1.092 0.0100 0.974 0.0200 +HKI CAB H15 SINGLE n 1.092 0.0100 0.974 0.0200 +HKI CAB H16 SINGLE n 1.092 0.0100 0.974 0.0200 +HKI CAC H17 SINGLE n 1.092 0.0100 0.974 0.0200 +HKI CAC H18 SINGLE n 1.092 0.0100 0.974 0.0200 +HKI CAC H19 SINGLE n 1.092 0.0100 0.974 0.0200 +HKI CAV H20 SINGLE n 1.092 0.0100 0.982 0.0100 +HKI CAV H21 SINGLE n 1.092 0.0100 0.982 0.0100 +HKI CAX H22 SINGLE n 1.092 0.0100 0.981 0.0172 +HKI CAX H23 SINGLE n 1.092 0.0100 0.981 0.0172 +HKI CBT H24 SINGLE n 1.092 0.0100 0.982 0.0161 +HKI CBT H25 SINGLE n 1.092 0.0100 0.982 0.0161 +HKI CAY H26 SINGLE n 1.092 0.0100 0.980 0.0176 +HKI CAY H27 SINGLE n 1.092 0.0100 0.980 0.0176 +HKI CAU H28 SINGLE n 1.092 0.0100 0.979 0.0131 +HKI CAU H29 SINGLE n 1.092 0.0100 0.979 0.0131 +HKI NBC H30 SINGLE n 1.013 0.0120 0.879 0.0194 +HKI NBB H31 SINGLE n 1.013 0.0120 0.879 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -183,131 +260,132 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HKI CBL CAJ NAD 177.968 1.50 -HKI CAK CAL CAN 119.010 1.50 -HKI CAK CAL H1 120.505 1.50 -HKI CAN CAL H1 120.484 1.50 -HKI CAM CAK CAL 118.330 1.50 -HKI CAM CAK H2 120.765 1.50 -HKI CAL CAK H2 120.906 1.50 -HKI CAP CAO CBI 121.019 1.50 -HKI CAP CAO H3 119.559 1.50 -HKI CBI CAO H3 119.423 1.50 -HKI CBN CAP CAO 120.120 1.50 -HKI CBN CAP H4 119.861 1.50 -HKI CAO CAP H4 120.019 1.50 -HKI CBK CAN CAL 118.744 1.50 -HKI CBK CAN H5 120.545 1.50 -HKI CAL CAN H5 120.711 1.50 -HKI CBM CAS CBR 120.455 1.50 -HKI CBM CAS H6 120.026 1.50 -HKI CBR CAS H6 119.519 1.50 -HKI CBO CAT CBQ 120.329 1.50 -HKI CBO CAT H7 119.974 1.50 -HKI CBQ CAT H7 119.698 1.50 -HKI CBJ CAR CBI 119.249 1.50 -HKI CBJ CAR H8 120.675 1.50 -HKI CBI CAR H8 120.076 1.50 -HKI NAZ CAM CAK 123.657 1.50 -HKI NAZ CAM H9 117.920 1.50 -HKI CAK CAM H9 118.415 1.50 -HKI CBL CAQ NBA 121.832 1.50 -HKI CBL CAQ H10 119.180 1.50 -HKI NBA CAQ H10 118.988 1.50 -HKI CBP CBL CAJ 122.176 2.35 -HKI CBP CBL CAQ 120.674 1.50 -HKI CAJ CBL CAQ 117.151 3.00 -HKI CAS CBR CBP 121.975 1.55 -HKI CAS CBR CBQ 119.572 1.50 -HKI CBP CBR CBQ 118.453 1.50 -HKI CBR CBQ CAT 119.633 1.50 -HKI CBR CBQ NBA 123.060 1.50 -HKI CAT CBQ NBA 117.307 1.50 -HKI CAR CBI CAO 119.547 1.50 -HKI CAR CBI NBC 120.063 2.70 -HKI CAO CBI NBC 120.389 3.00 -HKI NBB CBM CAS 123.258 2.44 -HKI NBB CBM CBO 116.933 2.41 -HKI CAS CBM CBO 119.809 1.50 -HKI NBC CBP CBR 121.341 1.50 -HKI NBC CBP CBL 119.591 2.76 -HKI CBR CBP CBL 119.067 1.50 -HKI OBE CBN CBJ 118.399 1.50 -HKI OBE CBN CAP 123.119 3.00 -HKI CBJ CBN CAP 118.482 1.50 -HKI CBM CBO OBD 115.896 2.40 -HKI CBM CBO CAT 120.202 1.50 -HKI OBD CBO CAT 123.902 2.49 -HKI CLA CBJ CBN 119.291 1.50 -HKI CLA CBJ CAR 119.126 1.50 -HKI CBN CBJ CAR 121.583 1.50 -HKI NAZ CBK CAV 115.682 1.50 -HKI NAZ CBK CAN 122.177 1.50 -HKI CAV CBK CAN 122.140 1.50 -HKI CAX CBH NBB 114.644 1.50 -HKI CAX CBH OAG 122.305 1.50 -HKI NBB CBH OAG 123.054 1.50 -HKI CAU CAA H11 109.553 1.50 -HKI CAU CAA H12 109.553 1.50 -HKI CAU CAA H13 109.553 1.50 -HKI H11 CAA H12 109.410 1.50 -HKI H11 CAA H13 109.410 1.50 -HKI H12 CAA H13 109.410 1.50 -HKI NBU CAB H14 109.516 1.50 -HKI NBU CAB H15 109.516 1.50 -HKI NBU CAB H16 109.516 1.50 -HKI H14 CAB H15 109.408 1.50 -HKI H14 CAB H16 109.408 1.50 -HKI H15 CAB H16 109.408 1.50 -HKI NBU CAC H17 109.516 1.50 -HKI NBU CAC H18 109.516 1.50 -HKI NBU CAC H19 109.516 1.50 -HKI H17 CAC H18 109.408 1.50 -HKI H17 CAC H19 109.408 1.50 -HKI H18 CAC H19 109.408 1.50 -HKI OBE CAV CBK 108.885 2.42 -HKI OBE CAV H20 109.906 1.50 -HKI OBE CAV H21 109.906 1.50 -HKI CBK CAV H20 109.842 1.50 -HKI CBK CAV H21 109.842 1.50 -HKI H20 CAV H21 108.353 1.50 -HKI CBT CAX CBH 113.485 1.67 -HKI CBT CAX H22 109.180 1.50 -HKI CBT CAX H23 109.180 1.50 -HKI CBH CAX H22 108.910 1.50 -HKI CBH CAX H23 108.910 1.50 -HKI H22 CAX H23 107.846 1.50 -HKI CAY CBT CAX 113.078 1.50 -HKI CAY CBT H24 108.945 1.50 -HKI CAY CBT H25 108.945 1.50 -HKI CAX CBT H24 109.037 1.50 -HKI CAX CBT H25 109.037 1.50 -HKI H24 CBT H25 107.927 1.57 -HKI NBU CAY CBT 113.952 1.84 -HKI NBU CAY H26 108.882 1.50 -HKI NBU CAY H27 108.882 1.50 -HKI CBT CAY H26 108.873 1.50 -HKI CBT CAY H27 108.873 1.50 -HKI H26 CAY H27 107.673 1.50 -HKI OBD CAU CAA 107.613 1.50 -HKI OBD CAU H28 110.040 1.50 -HKI OBD CAU H29 110.040 1.50 -HKI CAA CAU H28 110.271 1.50 -HKI CAA CAU H29 110.271 1.50 -HKI H28 CAU H29 108.599 1.50 -HKI CBQ NBA CAQ 116.914 1.50 -HKI CAM NAZ CBK 118.089 1.50 -HKI CBI NBC CBP 126.124 3.00 -HKI CBI NBC H30 116.408 2.39 -HKI CBP NBC H30 117.467 1.97 -HKI CBH NBB CBM 127.230 2.00 -HKI CBH NBB H31 116.416 1.57 -HKI CBM NBB H31 116.354 2.05 -HKI CAC NBU CAY 110.729 1.50 -HKI CAC NBU CAB 109.730 1.50 -HKI CAY NBU CAB 110.729 1.50 -HKI CBN OBE CAV 117.234 1.89 -HKI CBO OBD CAU 117.464 1.77 +HKI CBL CAJ NAD 180.000 3.00 +HKI CAK CAL CAN 119.013 1.50 +HKI CAK CAL H1 120.509 1.50 +HKI CAN CAL H1 120.478 1.50 +HKI CAM CAK CAL 118.395 1.50 +HKI CAM CAK H2 120.735 1.50 +HKI CAL CAK H2 120.870 1.50 +HKI CAP CAO CBI 120.981 1.50 +HKI CAP CAO H3 119.554 1.50 +HKI CBI CAO H3 119.465 1.50 +HKI CBN CAP CAO 120.063 1.50 +HKI CBN CAP H4 119.884 1.50 +HKI CAO CAP H4 120.053 1.50 +HKI CBK CAN CAL 118.676 1.50 +HKI CBK CAN H5 120.501 1.50 +HKI CAL CAN H5 120.823 1.50 +HKI CBM CAS CBR 120.269 1.50 +HKI CBM CAS H6 120.091 1.50 +HKI CBR CAS H6 119.640 1.50 +HKI CBO CAT CBQ 120.145 1.50 +HKI CBO CAT H7 120.188 1.50 +HKI CBQ CAT H7 119.667 1.50 +HKI CBJ CAR CBI 119.226 1.50 +HKI CBJ CAR H8 120.313 1.50 +HKI CBI CAR H8 120.460 1.50 +HKI NAZ CAM CAK 123.596 1.50 +HKI NAZ CAM H9 117.931 1.50 +HKI CAK CAM H9 118.470 1.50 +HKI CBL CAQ NBA 125.386 1.50 +HKI CBL CAQ H10 117.752 1.50 +HKI NBA CAQ H10 116.862 1.50 +HKI CBP CBL CAJ 124.290 1.50 +HKI CBP CBL CAQ 119.619 1.50 +HKI CAJ CBL CAQ 116.091 1.50 +HKI CAS CBR CBP 122.562 2.12 +HKI CAS CBR CBQ 119.385 1.50 +HKI CBP CBR CBQ 118.053 1.50 +HKI CBR CBQ CAT 119.746 1.50 +HKI CBR CBQ NBA 123.409 1.50 +HKI CAT CBQ NBA 116.845 1.50 +HKI CAR CBI CAO 119.692 1.50 +HKI CAR CBI NBC 120.244 3.00 +HKI CAO CBI NBC 120.064 2.62 +HKI NBB CBM CAS 122.917 3.00 +HKI NBB CBM CBO 116.503 3.00 +HKI CAS CBM CBO 120.580 1.50 +HKI NBC CBP CBR 119.229 1.50 +HKI NBC CBP CBL 124.428 1.50 +HKI CBR CBP CBL 116.343 1.50 +HKI OBE CBN CBJ 116.113 1.50 +HKI OBE CBN CAP 125.357 1.50 +HKI CBJ CBN CAP 118.530 1.50 +HKI CBM CBO OBD 116.073 3.00 +HKI CBM CBO CAT 119.876 1.50 +HKI OBD CBO CAT 124.051 3.00 +HKI CLA CBJ CBN 119.237 1.50 +HKI CLA CBJ CAR 119.256 1.50 +HKI CBN CBJ CAR 121.507 1.50 +HKI NAZ CBK CAV 115.371 2.04 +HKI NAZ CBK CAN 122.285 1.50 +HKI CAV CBK CAN 122.344 2.29 +HKI CAX CBH NBB 114.640 1.50 +HKI CAX CBH OAG 122.344 1.50 +HKI NBB CBH OAG 123.016 1.50 +HKI CAU CAA H11 109.543 1.50 +HKI CAU CAA H12 109.543 1.50 +HKI CAU CAA H13 109.543 1.50 +HKI H11 CAA H12 109.425 1.50 +HKI H11 CAA H13 109.425 1.50 +HKI H12 CAA H13 109.425 1.50 +HKI NBU CAB H14 109.518 1.50 +HKI NBU CAB H15 109.518 1.50 +HKI NBU CAB H16 109.518 1.50 +HKI H14 CAB H15 109.430 1.62 +HKI H14 CAB H16 109.430 1.62 +HKI H15 CAB H16 109.430 1.62 +HKI NBU CAC H17 109.518 1.50 +HKI NBU CAC H18 109.518 1.50 +HKI NBU CAC H19 109.518 1.50 +HKI H17 CAC H18 109.430 1.62 +HKI H17 CAC H19 109.430 1.62 +HKI H18 CAC H19 109.430 1.62 +HKI OBE CAV CBK 109.282 3.00 +HKI OBE CAV H20 109.926 1.50 +HKI OBE CAV H21 109.926 1.50 +HKI CBK CAV H20 109.814 1.50 +HKI CBK CAV H21 109.814 1.50 +HKI H20 CAV H21 108.377 1.50 +HKI CBT CAX CBH 113.384 1.95 +HKI CBT CAX H22 108.969 1.50 +HKI CBT CAX H23 108.969 1.50 +HKI CBH CAX H22 108.881 1.50 +HKI CBH CAX H23 108.881 1.50 +HKI H22 CAX H23 107.827 1.56 +HKI CAY CBT CAX 112.403 2.42 +HKI CAY CBT H24 109.022 1.50 +HKI CAY CBT H25 109.022 1.50 +HKI CAX CBT H24 109.255 1.50 +HKI CAX CBT H25 109.255 1.50 +HKI H24 CBT H25 107.958 2.23 +HKI NBU CAY CBT 113.594 1.78 +HKI NBU CAY H26 108.805 1.50 +HKI NBU CAY H27 108.805 1.50 +HKI CBT CAY H26 108.929 1.50 +HKI CBT CAY H27 108.929 1.50 +HKI H26 CAY H27 107.637 1.50 +HKI OBD CAU CAA 107.879 3.00 +HKI OBD CAU H28 110.008 1.50 +HKI OBD CAU H29 110.008 1.50 +HKI CAA CAU H28 110.187 1.50 +HKI CAA CAU H29 110.187 1.50 +HKI H28 CAU H29 108.501 1.50 +HKI CBQ NBA CAQ 117.191 1.50 +HKI CAM NAZ CBK 118.038 1.50 +HKI CBI NBC CBP 125.756 3.00 +HKI CBI NBC H30 117.025 3.00 +HKI CBP NBC H30 117.219 1.50 +HKI CBH NBB CBM 127.150 3.00 +HKI CBH NBB H31 116.410 2.57 +HKI CBM NBB H31 116.441 3.00 +HKI CAC NBU CAY 110.966 2.44 +HKI CAC NBU CAB 109.297 3.00 +HKI CAY NBU CAB 110.966 2.44 +HKI CBN OBE CAV 117.140 3.00 +HKI CBO OBD CAU 117.354 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -318,46 +396,46 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HKI other_tor_1 NAD CAJ CBL CBP 90.000 10.0 1 -HKI const_38 NBA CAQ CBL CAJ 180.000 10.0 2 -HKI const_83 CBL CAQ NBA CBQ 0.000 10.0 2 -HKI const_44 CAJ CBL CBP NBC 0.000 10.0 2 -HKI const_49 CAT CBQ CBR CAS 0.000 10.0 2 -HKI const_48 NBC CBP CBR CAS 0.000 10.0 2 -HKI const_53 CBR CBQ NBA CAQ 0.000 10.0 2 -HKI sp2_sp2_11 CAR CBI NBC CBP 180.000 5.0 2 -HKI const_62 NBB CBM CBO OBD 0.000 10.0 2 -HKI sp2_sp2_5 CAS CBM NBB CBH 180.000 5.0 2 -HKI sp2_sp2_17 CBR CBP NBC CBI 180.000 5.0 2 -HKI const_28 CLA CBJ CBN OBE 0.000 10.0 2 -HKI sp2_sp2_9 CBJ CBN OBE CAV 180.000 5.0 2 -HKI sp2_sp2_15 CBM CBO OBD CAU 180.000 5.0 2 -HKI const_sp2_sp2_1 CAM CAK CAL CAN 0.000 5.0 2 -HKI const_79 CAK CAL CAN CBK 0.000 10.0 2 -HKI sp2_sp3_8 NAZ CBK CAV OBE -90.000 10.0 6 -HKI const_12 CAV CBK NAZ CAM 180.000 10.0 2 -HKI sp2_sp3_2 NBB CBH CAX CBT 120.000 10.0 6 -HKI sp2_sp2_1 CAX CBH NBB CBM 180.000 5.0 2 -HKI sp3_sp3_43 H11 CAA CAU OBD 180.000 10.0 3 -HKI sp3_sp3_13 H14 CAB NBU CAC 180.000 10.0 3 -HKI sp3_sp3_1 H17 CAC NBU CAY 180.000 10.0 3 -HKI sp3_sp3_37 CBK CAV OBE CBN 180.000 10.0 3 -HKI sp3_sp3_28 CBH CAX CBT CAY 180.000 10.0 3 -HKI sp3_sp3_19 NBU CAY CBT CAX 180.000 10.0 3 -HKI sp3_sp3_8 CBT CAY NBU CAC -60.000 10.0 3 -HKI sp3_sp3_40 CAA CAU OBD CBO 180.000 10.0 3 -HKI const_sp2_sp2_5 CAL CAK CAM NAZ 0.000 5.0 2 -HKI const_72 CAP CAO CBI NBC 180.000 10.0 2 -HKI const_17 CBI CAO CAP CBN 0.000 10.0 2 -HKI const_22 CAO CAP CBN OBE 180.000 10.0 2 -HKI const_14 CAL CAN CBK CAV 180.000 10.0 2 -HKI const_76 CBM CAS CBR CBP 180.000 10.0 2 -HKI const_56 CBR CAS CBM NBB 180.000 10.0 2 -HKI const_67 CBO CAT CBQ CBR 0.000 10.0 2 -HKI const_64 CBQ CAT CBO OBD 180.000 10.0 2 -HKI const_34 CBJ CAR CBI NBC 180.000 10.0 2 -HKI const_30 CBI CAR CBJ CLA 180.000 10.0 2 -HKI const_sp2_sp2_9 CAK CAM NAZ CBK 0.000 5.0 2 +HKI const_0 NBA CAQ CBL CAJ 180.000 0.0 1 +HKI const_1 CBL CAQ NBA CBQ 0.000 0.0 1 +HKI const_2 CAJ CBL CBP NBC 0.000 0.0 1 +HKI const_3 CAT CBQ CBR CAS 0.000 0.0 1 +HKI const_4 NBC CBP CBR CAS 0.000 0.0 1 +HKI const_5 CBR CBQ NBA CAQ 0.000 0.0 1 +HKI sp2_sp2_1 CAR CBI NBC CBP 180.000 5.0 2 +HKI const_6 NBB CBM CBO OBD 0.000 0.0 1 +HKI sp2_sp2_2 CAS CBM NBB CBH 180.000 5.0 2 +HKI sp2_sp2_3 CBR CBP NBC CBI 180.000 5.0 2 +HKI const_7 CLA CBJ CBN OBE 0.000 0.0 1 +HKI sp2_sp2_4 CBJ CBN OBE CAV 180.000 5.0 2 +HKI sp2_sp2_5 CBM CBO OBD CAU 180.000 5.0 2 +HKI const_8 CAM CAK CAL CAN 0.000 0.0 1 +HKI const_9 CAK CAL CAN CBK 0.000 0.0 1 +HKI sp2_sp3_1 NAZ CBK CAV OBE -90.000 20.0 6 +HKI const_10 CAV CBK NAZ CAM 180.000 0.0 1 +HKI sp2_sp3_2 NBB CBH CAX CBT 120.000 20.0 6 +HKI sp2_sp2_6 CAX CBH NBB CBM 180.000 5.0 2 +HKI sp3_sp3_1 H11 CAA CAU OBD 180.000 10.0 3 +HKI sp3_sp3_2 H14 CAB NBU CAC 180.000 10.0 3 +HKI sp3_sp3_3 H17 CAC NBU CAY 180.000 10.0 3 +HKI sp2_sp3_3 CBK CAV OBE CBN 180.000 20.0 3 +HKI sp3_sp3_4 CBH CAX CBT CAY 180.000 10.0 3 +HKI sp3_sp3_5 NBU CAY CBT CAX 180.000 10.0 3 +HKI sp3_sp3_6 CBT CAY NBU CAC -60.000 10.0 3 +HKI sp2_sp3_4 CAA CAU OBD CBO 180.000 20.0 3 +HKI const_11 CAL CAK CAM NAZ 0.000 0.0 1 +HKI const_12 CAP CAO CBI NBC 180.000 0.0 1 +HKI const_13 CBI CAO CAP CBN 0.000 0.0 1 +HKI const_14 CAO CAP CBN OBE 180.000 0.0 1 +HKI const_15 CAL CAN CBK CAV 180.000 0.0 1 +HKI const_16 CBM CAS CBR CBP 180.000 0.0 1 +HKI const_17 CBR CAS CBM NBB 180.000 0.0 1 +HKI const_18 CBO CAT CBQ CBR 0.000 0.0 1 +HKI const_19 CBQ CAT CBO OBD 180.000 0.0 1 +HKI const_20 CBJ CAR CBI NBC 180.000 0.0 1 +HKI const_21 CBI CAR CBJ CLA 180.000 0.0 1 +HKI const_22 CAK CAM NAZ CBK 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -366,83 +444,122 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -HKI chir_1 NBU CAY CAC CAB both +HKI chir_1 NBU CAY CAC CAB both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HKI plan-1 CAJ 0.020 -HKI plan-1 CAQ 0.020 -HKI plan-1 CAS 0.020 -HKI plan-1 CAT 0.020 -HKI plan-1 CBL 0.020 -HKI plan-1 CBM 0.020 -HKI plan-1 CBO 0.020 -HKI plan-1 CBP 0.020 -HKI plan-1 CBQ 0.020 -HKI plan-1 CBR 0.020 -HKI plan-1 H10 0.020 -HKI plan-1 H6 0.020 -HKI plan-1 H7 0.020 -HKI plan-1 NBA 0.020 -HKI plan-1 NBB 0.020 -HKI plan-1 NBC 0.020 -HKI plan-1 OBD 0.020 -HKI plan-2 CAO 0.020 -HKI plan-2 CAP 0.020 -HKI plan-2 CAR 0.020 -HKI plan-2 CBI 0.020 -HKI plan-2 CBJ 0.020 -HKI plan-2 CBN 0.020 -HKI plan-2 CLA 0.020 -HKI plan-2 H3 0.020 -HKI plan-2 H4 0.020 -HKI plan-2 H8 0.020 -HKI plan-2 NBC 0.020 -HKI plan-2 OBE 0.020 -HKI plan-3 CAK 0.020 -HKI plan-3 CAL 0.020 -HKI plan-3 CAM 0.020 -HKI plan-3 CAN 0.020 -HKI plan-3 CAV 0.020 -HKI plan-3 CBK 0.020 -HKI plan-3 H1 0.020 -HKI plan-3 H2 0.020 -HKI plan-3 H5 0.020 -HKI plan-3 H9 0.020 -HKI plan-3 NAZ 0.020 -HKI plan-4 CAX 0.020 -HKI plan-4 CBH 0.020 -HKI plan-4 NBB 0.020 -HKI plan-4 OAG 0.020 -HKI plan-5 CBI 0.020 -HKI plan-5 CBP 0.020 -HKI plan-5 H30 0.020 -HKI plan-5 NBC 0.020 -HKI plan-6 CBH 0.020 -HKI plan-6 CBM 0.020 -HKI plan-6 H31 0.020 -HKI plan-6 NBB 0.020 +HKI plan-1 CAJ 0.020 +HKI plan-1 CAQ 0.020 +HKI plan-1 CAS 0.020 +HKI plan-1 CAT 0.020 +HKI plan-1 CBL 0.020 +HKI plan-1 CBP 0.020 +HKI plan-1 CBQ 0.020 +HKI plan-1 CBR 0.020 +HKI plan-1 H10 0.020 +HKI plan-1 NBA 0.020 +HKI plan-1 NBC 0.020 +HKI plan-2 CAS 0.020 +HKI plan-2 CAT 0.020 +HKI plan-2 CBM 0.020 +HKI plan-2 CBO 0.020 +HKI plan-2 CBP 0.020 +HKI plan-2 CBQ 0.020 +HKI plan-2 CBR 0.020 +HKI plan-2 H6 0.020 +HKI plan-2 H7 0.020 +HKI plan-2 NBA 0.020 +HKI plan-2 NBB 0.020 +HKI plan-2 OBD 0.020 +HKI plan-3 CAO 0.020 +HKI plan-3 CAP 0.020 +HKI plan-3 CAR 0.020 +HKI plan-3 CBI 0.020 +HKI plan-3 CBJ 0.020 +HKI plan-3 CBN 0.020 +HKI plan-3 CLA 0.020 +HKI plan-3 H3 0.020 +HKI plan-3 H4 0.020 +HKI plan-3 H8 0.020 +HKI plan-3 NBC 0.020 +HKI plan-3 OBE 0.020 +HKI plan-4 CAK 0.020 +HKI plan-4 CAL 0.020 +HKI plan-4 CAM 0.020 +HKI plan-4 CAN 0.020 +HKI plan-4 CAV 0.020 +HKI plan-4 CBK 0.020 +HKI plan-4 H1 0.020 +HKI plan-4 H2 0.020 +HKI plan-4 H5 0.020 +HKI plan-4 H9 0.020 +HKI plan-4 NAZ 0.020 +HKI plan-5 CAX 0.020 +HKI plan-5 CBH 0.020 +HKI plan-5 NBB 0.020 +HKI plan-5 OAG 0.020 +HKI plan-6 CBI 0.020 +HKI plan-6 CBP 0.020 +HKI plan-6 H30 0.020 +HKI plan-6 NBC 0.020 +HKI plan-7 CBH 0.020 +HKI plan-7 CBM 0.020 +HKI plan-7 H31 0.020 +HKI plan-7 NBB 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HKI ring-1 CAQ YES +HKI ring-1 CBL YES +HKI ring-1 CBR YES +HKI ring-1 CBQ YES +HKI ring-1 CBP YES +HKI ring-1 NBA YES +HKI ring-2 CAS YES +HKI ring-2 CAT YES +HKI ring-2 CBR YES +HKI ring-2 CBQ YES +HKI ring-2 CBM YES +HKI ring-2 CBO YES +HKI ring-3 CAO YES +HKI ring-3 CAP YES +HKI ring-3 CAR YES +HKI ring-3 CBI YES +HKI ring-3 CBN YES +HKI ring-3 CBJ YES +HKI ring-4 CAL YES +HKI ring-4 CAK YES +HKI ring-4 CAN YES +HKI ring-4 CAM YES +HKI ring-4 CBK YES +HKI ring-4 NAZ YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -HKI SMILES ACDLabs 12.01 O=C(Nc4cc1c(ncc(C#N)c1Nc3ccc(OCc2ncccc2)c(Cl)c3)cc4OCC)CCCN(C)C -HKI InChI InChI 1.03 InChI=1S/C30H31ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-6,8,10-12,14-16,18H,4,7,9,13,19H2,1-3H3,(H,34,35)(H,36,38) -HKI InChIKey InChI 1.03 MIURWHKJMYMLCP-UHFFFAOYSA-N -HKI SMILES_CANONICAL CACTVS 3.370 CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)CCCN(C)C -HKI SMILES CACTVS 3.370 CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)CCCN(C)C -HKI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CCOc1cc2c(cc1NC(=O)CCCN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3)Cl)OCc4ccccn4 -HKI SMILES "OpenEye OEToolkits" 1.7.6 CCOc1cc2c(cc1NC(=O)CCCN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3)Cl)OCc4ccccn4 +HKI SMILES ACDLabs 12.01 "O=C(Nc4cc1c(ncc(C#N)c1Nc3ccc(OCc2ncccc2)c(Cl)c3)cc4OCC)CCCN(C)C" +HKI InChI InChI 1.03 "InChI=1S/C30H31ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-6,8,10-12,14-16,18H,4,7,9,13,19H2,1-3H3,(H,34,35)(H,36,38)" +HKI InChIKey InChI 1.03 MIURWHKJMYMLCP-UHFFFAOYSA-N +HKI SMILES_CANONICAL CACTVS 3.370 "CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)CCCN(C)C" +HKI SMILES CACTVS 3.370 "CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)CCCN(C)C" +HKI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOc1cc2c(cc1NC(=O)CCCN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3)Cl)OCc4ccccn4" +HKI SMILES "OpenEye OEToolkits" 1.7.6 "CCOc1cc2c(cc1NC(=O)CCCN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3)Cl)OCc4ccccn4" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HKI acedrg 243 "dictionary generator" -HKI acedrg_database 11 "data source" -HKI rdkit 2017.03.2 "Chemoinformatics tool" -HKI refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HKI acedrg 326 "dictionary generator" +HKI acedrg_database 12 "data source" +HKI rdkit 2023.03.3 "Chemoinformatics tool" +HKI servalcat 0.4.120 'optimization tool' diff --git a/h/HKM.cif b/h/HKM.cif index 141fe9149..f782377ff 100644 --- a/h/HKM.cif +++ b/h/HKM.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,99 +7,140 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HKM HKM 2-({2-[(4-methyl-1,3-thiazol-2-yl)amino]pyridin-3-yl}oxy)benzonitrile NON-POLYMER 34 22 . -# +HKM HKM "2-({2-[(4-methyl-1,3-thiazol-2-yl)amino]pyridin-3-yl}oxy)benzonitrile" NON-POLYMER 34 22 . + data_comp_HKM -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HKM C18 C CR16 0 41.777 10.987 62.667 -HKM C13 C CR6 0 40.675 15.247 63.044 -HKM C12 C CR16 0 41.106 15.052 64.349 -HKM C17 C CR16 0 41.186 12.242 62.670 -HKM C16 C CR6 0 41.781 13.294 61.969 -HKM C15 C CSP 0 43.599 14.130 60.514 -HKM C11 C CR16 0 40.518 15.772 65.377 -HKM C10 C CR16 0 39.524 16.672 65.059 -HKM C8 C CR6 0 39.654 16.188 62.805 -HKM N2 N NRD5 0 38.031 17.634 59.754 -HKM C6 C CH3 0 36.512 18.907 58.216 -HKM C1 C CR5 0 38.115 17.084 60.978 -HKM C4 C CR15 0 35.916 18.161 60.534 -HKM C19 C CR16 0 42.951 10.758 61.965 -HKM C20 C CR16 0 43.544 11.790 61.261 -HKM C21 C CR6 0 42.974 13.063 61.249 -HKM C3 C CR5 0 36.792 18.238 59.522 -HKM S5 S S2 0 36.655 17.324 61.774 -HKM N7 N NH1 0 39.207 16.413 61.485 -HKM N9 N NRD6 0 39.094 16.890 63.802 -HKM O14 O O2 0 41.212 14.570 61.947 -HKM N22 N NSP 0 44.092 14.961 59.891 -HKM H1 H H 0 41.373 10.283 63.146 -HKM H2 H H 0 41.794 14.421 64.536 -HKM H3 H H 0 40.390 12.386 63.152 -HKM H4 H H 0 40.795 15.649 66.271 -HKM H5 H H 0 39.123 17.166 65.755 -HKM H6 H H 0 35.664 19.375 58.264 -HKM H7 H H 0 36.472 18.240 57.512 -HKM H8 H H 0 37.219 19.541 58.017 -HKM H9 H H 0 35.036 18.493 60.588 -HKM H10 H H 0 43.345 9.901 61.967 -HKM H11 H H 0 44.342 11.634 60.785 -HKM H12 H H 0 39.724 16.062 60.857 +HKM C18 C1 C CR16 0 -2.632 3.387 -2.291 +HKM C13 C2 C CR6 0 -1.141 -0.563 -0.684 +HKM C12 C3 C CR16 0 -2.242 -1.091 -1.350 +HKM C17 C4 C CR16 0 -2.056 2.178 -1.957 +HKM C16 C5 C CR6 0 -1.695 1.917 -0.642 +HKM C15 C6 C CSP 0 -1.427 2.667 1.662 +HKM C11 C7 C CR16 0 -2.233 -2.413 -1.751 +HKM C10 C8 C CR16 0 -1.155 -3.178 -1.427 +HKM C8 C9 C CR6 0 -0.097 -1.429 -0.334 +HKM N2 N1 N N20 0 3.129 -0.941 1.367 +HKM C6 C10 C CH3 0 5.353 -1.206 2.439 +HKM C1 C11 C CR5 0 2.098 -1.594 0.874 +HKM C4 C12 C CR15 0 3.822 -3.105 1.768 +HKM C19 C13 C CR16 0 -2.808 4.371 -1.338 +HKM C20 C14 C CR16 0 -2.415 4.141 -0.041 +HKM C21 C15 C CR6 0 -1.825 2.922 0.309 +HKM C3 C16 C CR5 0 4.110 -1.800 1.861 +HKM S5 S1 S S2 0 2.280 -3.322 1.037 +HKM N7 N2 N NH1 0 1.018 -0.948 0.347 +HKM N9 N3 N N20 0 -0.096 -2.707 -0.749 +HKM O14 O1 O O 0 -1.071 0.746 -0.198 +HKM N22 N4 N NSP 0 -1.113 2.465 2.742 +HKM H1 H1 H H 0 -2.901 3.543 -3.183 +HKM H2 H2 H H 0 -2.977 -0.531 -1.566 +HKM H3 H3 H H 0 -1.947 1.512 -2.615 +HKM H4 H4 H H 0 -2.959 -2.776 -2.231 +HKM H5 H5 H H 0 -1.144 -4.083 -1.693 +HKM H6 H6 H H 0 5.715 -1.801 3.113 +HKM H7 H7 H H 0 5.146 -0.350 2.844 +HKM H8 H8 H H 0 6.009 -1.078 1.737 +HKM H9 H9 H H 0 4.385 -3.827 2.063 +HKM H10 H10 H H 0 -3.196 5.199 -1.575 +HKM H11 H11 H H 0 -2.533 4.808 0.614 +HKM H12 H12 H H 0 1.026 -0.084 0.455 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HKM C18 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +HKM C13 C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(OC[6a]){1|C<3>,1|H<1>} +HKM C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,1|N<3>} +HKM C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +HKM C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC[6a]){1|C<3>,2|H<1>} +HKM C15 C(C[6a]C[6a]2)(N) +HKM C11 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|O<2>} +HKM C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +HKM C8 C[6a](C[6a]C[6a]O)(N[6a]C[6a])(NC[5a]H){1|C<3>,2|H<1>} +HKM N2 N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|H<1>} +HKM C6 C(C[5a]C[5a]N[5a])(H)3 +HKM C1 C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){1|C<4>,1|H<1>} +HKM C4 C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<3>} +HKM C19 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +HKM C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +HKM C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN){1|C<3>,2|H<1>} +HKM C3 C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CH3){1|N<3>} +HKM S5 S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>} +HKM N7 N(C[5a]N[5a]S[5a])(C[6a]C[6a]N[6a])(H) +HKM N9 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,1|H<1>,1|O<2>} +HKM O14 O(C[6a]C[6a]2)2 +HKM N22 N(CC[6a]) +HKM H1 H(C[6a]C[6a]2) +HKM H2 H(C[6a]C[6a]2) +HKM H3 H(C[6a]C[6a]2) +HKM H4 H(C[6a]C[6a]2) +HKM H5 H(C[6a]C[6a]N[6a]) +HKM H6 H(CC[5a]HH) +HKM H7 H(CC[5a]HH) +HKM H8 H(CC[5a]HH) +HKM H9 H(C[5a]C[5a]S[5a]) +HKM H10 H(C[6a]C[6a]2) +HKM H11 H(C[6a]C[6a]2) +HKM H12 H(NC[5a]C[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HKM C6 C3 SINGLE n 1.493 0.0100 1.493 0.0100 -HKM N2 C3 SINGLE y 1.386 0.0126 1.386 0.0126 -HKM C4 C3 DOUBLE y 1.339 0.0100 1.339 0.0100 -HKM N2 C1 DOUBLE y 1.335 0.0145 1.335 0.0145 -HKM C4 S5 SINGLE y 1.695 0.0200 1.695 0.0200 -HKM C15 N22 TRIPLE n 1.149 0.0200 1.149 0.0200 -HKM C1 N7 SINGLE n 1.367 0.0190 1.367 0.0190 -HKM C1 S5 SINGLE y 1.695 0.0200 1.695 0.0200 -HKM C15 C21 SINGLE n 1.438 0.0100 1.438 0.0100 -HKM C8 N7 SINGLE n 1.395 0.0178 1.395 0.0178 -HKM C20 C21 DOUBLE y 1.392 0.0100 1.392 0.0100 -HKM C16 C21 SINGLE y 1.402 0.0131 1.402 0.0131 -HKM C19 C20 SINGLE y 1.380 0.0100 1.380 0.0100 -HKM C16 O14 SINGLE n 1.391 0.0127 1.391 0.0127 -HKM C13 O14 SINGLE n 1.388 0.0129 1.388 0.0129 -HKM C17 C16 DOUBLE y 1.388 0.0123 1.388 0.0123 -HKM C18 C19 DOUBLE y 1.384 0.0111 1.384 0.0111 -HKM C18 C17 SINGLE y 1.384 0.0100 1.384 0.0100 -HKM C13 C8 SINGLE y 1.400 0.0113 1.400 0.0113 -HKM C8 N9 DOUBLE y 1.336 0.0100 1.336 0.0100 -HKM C13 C12 DOUBLE y 1.382 0.0100 1.382 0.0100 -HKM C10 N9 SINGLE y 1.343 0.0100 1.343 0.0100 -HKM C12 C11 SINGLE y 1.383 0.0118 1.383 0.0118 -HKM C11 C10 DOUBLE y 1.374 0.0152 1.374 0.0152 -HKM C18 H1 SINGLE n 1.082 0.0130 0.943 0.0183 -HKM C12 H2 SINGLE n 1.082 0.0130 0.953 0.0200 -HKM C17 H3 SINGLE n 1.082 0.0130 0.942 0.0129 -HKM C11 H4 SINGLE n 1.082 0.0130 0.944 0.0200 -HKM C10 H5 SINGLE n 1.082 0.0130 0.943 0.0178 -HKM C6 H6 SINGLE n 1.089 0.0100 0.970 0.0153 -HKM C6 H7 SINGLE n 1.089 0.0100 0.970 0.0153 -HKM C6 H8 SINGLE n 1.089 0.0100 0.970 0.0153 -HKM C4 H9 SINGLE n 1.082 0.0130 0.942 0.0200 -HKM C19 H10 SINGLE n 1.082 0.0130 0.944 0.0150 -HKM C20 H11 SINGLE n 1.082 0.0130 0.942 0.0184 -HKM N7 H12 SINGLE n 1.016 0.0100 0.884 0.0200 +HKM C6 C3 SINGLE n 1.494 0.0100 1.494 0.0100 +HKM N2 C3 SINGLE y 1.389 0.0100 1.389 0.0100 +HKM C4 C3 DOUBLE y 1.339 0.0100 1.339 0.0100 +HKM N2 C1 DOUBLE y 1.312 0.0100 1.312 0.0100 +HKM C4 S5 SINGLE y 1.725 0.0100 1.725 0.0100 +HKM C15 N22 TRIPLE n 1.143 0.0104 1.143 0.0104 +HKM C1 N7 SINGLE n 1.357 0.0101 1.357 0.0101 +HKM C1 S5 SINGLE y 1.746 0.0100 1.746 0.0100 +HKM C15 C21 SINGLE n 1.433 0.0100 1.433 0.0100 +HKM C8 N7 SINGLE n 1.365 0.0200 1.365 0.0200 +HKM C20 C21 DOUBLE y 1.399 0.0100 1.399 0.0100 +HKM C16 C21 SINGLE y 1.388 0.0100 1.388 0.0100 +HKM C19 C20 SINGLE y 1.376 0.0100 1.376 0.0100 +HKM C16 O14 SINGLE n 1.390 0.0119 1.390 0.0119 +HKM C13 O14 SINGLE n 1.391 0.0100 1.391 0.0100 +HKM C17 C16 DOUBLE y 1.383 0.0100 1.383 0.0100 +HKM C18 C19 DOUBLE y 1.383 0.0105 1.383 0.0105 +HKM C18 C17 SINGLE y 1.381 0.0100 1.381 0.0100 +HKM C13 C8 SINGLE y 1.396 0.0100 1.396 0.0100 +HKM C8 N9 DOUBLE y 1.342 0.0100 1.342 0.0100 +HKM C13 C12 DOUBLE y 1.387 0.0100 1.387 0.0100 +HKM C10 N9 SINGLE y 1.344 0.0100 1.344 0.0100 +HKM C12 C11 SINGLE y 1.384 0.0116 1.384 0.0116 +HKM C11 C10 DOUBLE y 1.373 0.0197 1.373 0.0197 +HKM C18 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +HKM C12 H2 SINGLE n 1.085 0.0150 0.951 0.0200 +HKM C17 H3 SINGLE n 1.085 0.0150 0.943 0.0166 +HKM C11 H4 SINGLE n 1.085 0.0150 0.943 0.0199 +HKM C10 H5 SINGLE n 1.085 0.0150 0.943 0.0175 +HKM C6 H6 SINGLE n 1.092 0.0100 0.969 0.0140 +HKM C6 H7 SINGLE n 1.092 0.0100 0.969 0.0140 +HKM C6 H8 SINGLE n 1.092 0.0100 0.969 0.0140 +HKM C4 H9 SINGLE n 1.085 0.0150 0.962 0.0200 +HKM C19 H10 SINGLE n 1.085 0.0150 0.945 0.0183 +HKM C20 H11 SINGLE n 1.085 0.0150 0.942 0.0182 +HKM N7 H12 SINGLE n 1.013 0.0120 0.868 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -108,62 +148,63 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HKM C19 C18 C17 120.660 1.50 -HKM C19 C18 H1 119.854 1.50 -HKM C17 C18 H1 119.485 1.50 -HKM O14 C13 C8 120.690 3.00 -HKM O14 C13 C12 120.403 3.00 -HKM C8 C13 C12 118.907 1.50 -HKM C13 C12 C11 119.653 1.50 -HKM C13 C12 H2 119.823 1.50 -HKM C11 C12 H2 120.524 1.50 -HKM C16 C17 C18 119.401 1.50 -HKM C16 C17 H3 120.304 1.50 -HKM C18 C17 H3 120.295 1.50 -HKM C21 C16 O14 119.499 2.02 -HKM C21 C16 C17 119.666 1.50 -HKM O14 C16 C17 120.835 2.24 -HKM N22 C15 C21 177.968 1.50 -HKM C12 C11 C10 118.803 1.50 -HKM C12 C11 H4 120.456 1.50 -HKM C10 C11 H4 120.741 1.50 -HKM N9 C10 C11 123.605 1.50 -HKM N9 C10 H5 117.863 1.50 -HKM C11 C10 H5 118.532 1.50 -HKM N7 C8 C13 120.630 2.21 -HKM N7 C8 N9 117.550 3.00 -HKM C13 C8 N9 121.819 1.50 -HKM C3 N2 C1 107.139 1.65 -HKM C3 C6 H6 109.591 1.50 -HKM C3 C6 H7 109.591 1.50 -HKM C3 C6 H8 109.591 1.50 -HKM H6 C6 H7 109.354 1.50 -HKM H6 C6 H8 109.354 1.50 -HKM H7 C6 H8 109.354 1.50 -HKM N2 C1 N7 128.984 3.00 -HKM N2 C1 S5 108.031 3.00 -HKM N7 C1 S5 122.984 3.00 -HKM C3 C4 S5 108.031 3.00 -HKM C3 C4 H9 129.154 2.00 -HKM S5 C4 H9 122.815 3.00 -HKM C20 C19 C18 120.159 1.50 -HKM C20 C19 H10 119.875 1.50 -HKM C18 C19 H10 119.966 1.50 -HKM C21 C20 C19 120.809 1.50 -HKM C21 C20 H11 119.454 1.50 -HKM C19 C20 H11 119.738 1.50 -HKM C15 C21 C20 120.671 1.50 -HKM C15 C21 C16 120.024 1.50 -HKM C20 C21 C16 119.305 1.50 -HKM C6 C3 N2 121.649 1.50 -HKM C6 C3 C4 129.584 3.00 -HKM N2 C3 C4 108.767 2.56 -HKM C4 S5 C1 108.031 3.00 -HKM C1 N7 C8 127.037 3.00 -HKM C1 N7 H12 116.958 2.70 -HKM C8 N7 H12 116.004 2.10 -HKM C8 N9 C10 117.212 1.50 -HKM C16 O14 C13 118.469 2.57 +HKM C19 C18 C17 120.635 1.50 +HKM C19 C18 H1 119.877 1.50 +HKM C17 C18 H1 119.487 1.50 +HKM O14 C13 C8 119.881 3.00 +HKM O14 C13 C12 121.211 3.00 +HKM C8 C13 C12 118.908 1.61 +HKM C13 C12 C11 119.592 1.50 +HKM C13 C12 H2 119.806 1.50 +HKM C11 C12 H2 120.601 1.50 +HKM C16 C17 C18 119.428 1.50 +HKM C16 C17 H3 120.202 1.50 +HKM C18 C17 H3 120.370 1.50 +HKM C21 C16 O14 118.117 2.11 +HKM C21 C16 C17 119.795 1.50 +HKM O14 C16 C17 122.088 3.00 +HKM N22 C15 C21 180.000 3.00 +HKM C12 C11 C10 118.751 1.50 +HKM C12 C11 H4 120.502 1.50 +HKM C10 C11 H4 120.747 1.50 +HKM N9 C10 C11 123.509 1.50 +HKM N9 C10 H5 117.903 1.50 +HKM C11 C10 H5 118.588 1.50 +HKM N7 C8 C13 120.785 3.00 +HKM N7 C8 N9 117.406 3.00 +HKM C13 C8 N9 121.809 2.61 +HKM C3 N2 C1 109.466 1.50 +HKM C3 C6 H6 109.531 1.50 +HKM C3 C6 H7 109.531 1.50 +HKM C3 C6 H8 109.531 1.50 +HKM H6 C6 H7 109.316 1.72 +HKM H6 C6 H8 109.316 1.72 +HKM H7 C6 H8 109.316 1.72 +HKM N2 C1 N7 124.340 3.00 +HKM N2 C1 S5 112.808 1.50 +HKM N7 C1 S5 122.853 3.00 +HKM C3 C4 S5 111.044 1.50 +HKM C3 C4 H9 125.325 2.53 +HKM S5 C4 H9 123.631 3.00 +HKM C20 C19 C18 120.178 1.50 +HKM C20 C19 H10 119.856 1.50 +HKM C18 C19 H10 119.966 1.50 +HKM C21 C20 C19 120.384 1.50 +HKM C21 C20 H11 119.580 2.11 +HKM C19 C20 H11 120.036 1.50 +HKM C15 C21 C20 120.784 1.50 +HKM C15 C21 C16 119.636 1.50 +HKM C20 C21 C16 119.579 1.50 +HKM C6 C3 N2 118.986 1.50 +HKM C6 C3 C4 127.274 1.50 +HKM N2 C3 C4 113.740 1.54 +HKM C4 S5 C1 92.943 1.50 +HKM C1 N7 C8 125.142 3.00 +HKM C1 N7 H12 117.612 2.79 +HKM C8 N7 H12 117.246 3.00 +HKM C8 N9 C10 117.431 2.11 +HKM C16 O14 C13 116.588 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -174,88 +215,113 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HKM const_17 C17 C18 C19 C20 0.000 10.0 2 -HKM const_49 C16 C17 C18 C19 0.000 10.0 2 -HKM sp2_sp3_1 N2 C3 C6 H6 150.000 10.0 6 -HKM const_46 N7 C1 S5 C4 180.000 10.0 2 -HKM sp2_sp2_1 N2 C1 N7 C8 180.000 5.0 2 -HKM const_41 C6 C3 C4 S5 180.000 10.0 2 -HKM const_43 C3 C4 S5 C1 0.000 10.0 2 -HKM const_21 C18 C19 C20 C21 0.000 10.0 2 -HKM const_26 C19 C20 C21 C15 180.000 10.0 2 -HKM const_54 C11 C12 C13 O14 180.000 10.0 2 -HKM sp2_sp2_11 C8 C13 O14 C16 180.000 5.0 2 -HKM const_sp2_sp2_4 O14 C13 C8 N7 0.000 5.0 2 -HKM const_13 C10 C11 C12 C13 0.000 10.0 2 -HKM const_35 O14 C16 C17 C18 180.000 10.0 2 -HKM const_32 O14 C16 C21 C15 0.000 10.0 2 -HKM sp2_sp2_9 C21 C16 O14 C13 180.000 5.0 2 -HKM other_tor_1 N22 C15 C21 C20 90.000 10.0 1 -HKM const_sp2_sp2_9 N9 C10 C11 C12 0.000 5.0 2 -HKM const_sp2_sp2_7 C11 C10 N9 C8 0.000 5.0 2 -HKM sp2_sp2_5 C13 C8 N7 C1 180.000 5.0 2 -HKM const_sp2_sp2_6 N7 C8 N9 C10 180.000 5.0 2 -HKM const_48 N7 C1 N2 C3 180.000 10.0 2 -HKM const_38 C6 C3 N2 C1 180.000 10.0 2 +HKM const_0 C17 C18 C19 C20 0.000 0.0 1 +HKM const_1 C16 C17 C18 C19 0.000 0.0 1 +HKM sp2_sp3_1 N2 C3 C6 H6 150.000 20.0 6 +HKM const_2 N7 C1 S5 C4 180.000 0.0 1 +HKM sp2_sp2_1 N2 C1 N7 C8 180.000 5.0 2 +HKM const_3 C6 C3 C4 S5 180.000 0.0 1 +HKM const_4 C3 C4 S5 C1 0.000 0.0 1 +HKM const_5 C18 C19 C20 C21 0.000 0.0 1 +HKM const_6 C19 C20 C21 C15 180.000 0.0 1 +HKM const_7 C11 C12 C13 O14 180.000 0.0 1 +HKM sp2_sp2_2 C8 C13 O14 C16 180.000 5.0 2 +HKM const_8 O14 C13 C8 N7 0.000 0.0 1 +HKM const_9 C10 C11 C12 C13 0.000 0.0 1 +HKM const_10 O14 C16 C17 C18 180.000 0.0 1 +HKM const_11 O14 C16 C21 C15 0.000 0.0 1 +HKM sp2_sp2_3 C21 C16 O14 C13 180.000 5.0 2 +HKM const_12 N9 C10 C11 C12 0.000 0.0 1 +HKM const_13 C11 C10 N9 C8 0.000 0.0 1 +HKM sp2_sp2_4 C13 C8 N7 C1 180.000 5.0 2 +HKM const_14 N7 C8 N9 C10 180.000 0.0 1 +HKM const_15 N7 C1 N2 C3 180.000 0.0 1 +HKM const_16 C6 C3 N2 C1 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HKM plan-1 C15 0.020 -HKM plan-1 C16 0.020 -HKM plan-1 C17 0.020 -HKM plan-1 C18 0.020 -HKM plan-1 C19 0.020 -HKM plan-1 C20 0.020 -HKM plan-1 C21 0.020 -HKM plan-1 H1 0.020 -HKM plan-1 H10 0.020 -HKM plan-1 H11 0.020 -HKM plan-1 H3 0.020 -HKM plan-1 O14 0.020 -HKM plan-2 C1 0.020 -HKM plan-2 C3 0.020 -HKM plan-2 C4 0.020 -HKM plan-2 C6 0.020 -HKM plan-2 H9 0.020 -HKM plan-2 N2 0.020 -HKM plan-2 N7 0.020 -HKM plan-2 S5 0.020 -HKM plan-3 C10 0.020 -HKM plan-3 C11 0.020 -HKM plan-3 C12 0.020 -HKM plan-3 C13 0.020 -HKM plan-3 C8 0.020 -HKM plan-3 H2 0.020 -HKM plan-3 H4 0.020 -HKM plan-3 H5 0.020 -HKM plan-3 N7 0.020 -HKM plan-3 N9 0.020 -HKM plan-3 O14 0.020 -HKM plan-4 C1 0.020 -HKM plan-4 C8 0.020 -HKM plan-4 H12 0.020 -HKM plan-4 N7 0.020 +HKM plan-1 C15 0.020 +HKM plan-1 C16 0.020 +HKM plan-1 C17 0.020 +HKM plan-1 C18 0.020 +HKM plan-1 C19 0.020 +HKM plan-1 C20 0.020 +HKM plan-1 C21 0.020 +HKM plan-1 H1 0.020 +HKM plan-1 H10 0.020 +HKM plan-1 H11 0.020 +HKM plan-1 H3 0.020 +HKM plan-1 O14 0.020 +HKM plan-2 C1 0.020 +HKM plan-2 C3 0.020 +HKM plan-2 C4 0.020 +HKM plan-2 C6 0.020 +HKM plan-2 H9 0.020 +HKM plan-2 N2 0.020 +HKM plan-2 N7 0.020 +HKM plan-2 S5 0.020 +HKM plan-3 C10 0.020 +HKM plan-3 C11 0.020 +HKM plan-3 C12 0.020 +HKM plan-3 C13 0.020 +HKM plan-3 C8 0.020 +HKM plan-3 H2 0.020 +HKM plan-3 H4 0.020 +HKM plan-3 H5 0.020 +HKM plan-3 N7 0.020 +HKM plan-3 N9 0.020 +HKM plan-3 O14 0.020 +HKM plan-4 C1 0.020 +HKM plan-4 C8 0.020 +HKM plan-4 H12 0.020 +HKM plan-4 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HKM ring-1 C18 YES +HKM ring-1 C17 YES +HKM ring-1 C16 YES +HKM ring-1 C19 YES +HKM ring-1 C20 YES +HKM ring-1 C21 YES +HKM ring-2 N2 YES +HKM ring-2 C1 YES +HKM ring-2 C4 YES +HKM ring-2 C3 YES +HKM ring-2 S5 YES +HKM ring-3 C13 YES +HKM ring-3 C12 YES +HKM ring-3 C11 YES +HKM ring-3 C10 YES +HKM ring-3 C8 YES +HKM ring-3 N9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -HKM SMILES ACDLabs 12.01 c1cc(c(C#N)cc1)Oc2cccnc2Nc3nc(C)cs3 -HKM InChI InChI 1.03 InChI=1S/C16H12N4OS/c1-11-10-22-16(19-11)20-15-14(7-4-8-18-15)21-13-6-3-2-5-12(13)9-17/h2-8,10H,1H3,(H,18,19,20) -HKM InChIKey InChI 1.03 KPJJEXKLZAXHEE-UHFFFAOYSA-N -HKM SMILES_CANONICAL CACTVS 3.385 Cc1csc(Nc2ncccc2Oc3ccccc3C#N)n1 -HKM SMILES CACTVS 3.385 Cc1csc(Nc2ncccc2Oc3ccccc3C#N)n1 -HKM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1csc(n1)Nc2c(cccn2)Oc3ccccc3C#N -HKM SMILES "OpenEye OEToolkits" 2.0.6 Cc1csc(n1)Nc2c(cccn2)Oc3ccccc3C#N +HKM SMILES ACDLabs 12.01 "c1cc(c(C#N)cc1)Oc2cccnc2Nc3nc(C)cs3" +HKM InChI InChI 1.03 "InChI=1S/C16H12N4OS/c1-11-10-22-16(19-11)20-15-14(7-4-8-18-15)21-13-6-3-2-5-12(13)9-17/h2-8,10H,1H3,(H,18,19,20)" +HKM InChIKey InChI 1.03 KPJJEXKLZAXHEE-UHFFFAOYSA-N +HKM SMILES_CANONICAL CACTVS 3.385 "Cc1csc(Nc2ncccc2Oc3ccccc3C#N)n1" +HKM SMILES CACTVS 3.385 "Cc1csc(Nc2ncccc2Oc3ccccc3C#N)n1" +HKM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1csc(n1)Nc2c(cccn2)Oc3ccccc3C#N" +HKM SMILES "OpenEye OEToolkits" 2.0.6 "Cc1csc(n1)Nc2c(cccn2)Oc3ccccc3C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HKM acedrg 243 "dictionary generator" -HKM acedrg_database 11 "data source" -HKM rdkit 2017.03.2 "Chemoinformatics tool" -HKM refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HKM acedrg 326 "dictionary generator" +HKM acedrg_database 12 "data source" +HKM rdkit 2023.03.3 "Chemoinformatics tool" +HKM servalcat 0.4.120 'optimization tool' diff --git a/h/HNV.cif b/h/HNV.cif index 618b5bb8c..804725c31 100644 --- a/h/HNV.cif +++ b/h/HNV.cif @@ -13,110 +13,159 @@ data_comp_HNV loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HNV O6 O OH1 0 -14.101 3.033 -9.041 -HNV C6 C CH2 0 -14.720 3.097 -10.326 -HNV C5 C CH1 0 -14.513 1.823 -11.116 -HNV O5 O O2 0 -13.074 1.641 -11.245 -HNV C4 C CH1 0 -15.138 0.593 -10.455 -HNV O4 O OH1 0 -16.555 0.739 -10.432 -HNV C3 C CH1 0 -14.761 -0.666 -11.223 -HNV O3 O OH1 0 -15.269 -1.823 -10.556 -HNV C2 C CH1 0 -13.244 -0.784 -11.384 -HNV O2 O OH1 0 -12.605 -1.083 -10.144 -HNV C1 C CH1 0 -12.664 0.495 -11.982 -HNV O1 O O2 0 -13.098 0.614 -13.316 -HNV C7 C CH2 0 -12.333 1.489 -14.134 -HNV C8 C CSP 0 -12.953 1.628 -15.454 -HNV C9 C CSP 0 -13.409 1.804 -16.544 -HNV C10 C CR6 0 -14.015 2.124 -17.811 -HNV C15 C CR16 0 -15.402 2.204 -17.944 -HNV C14 C CR16 0 -15.988 2.515 -19.157 -HNV C13 C CR6 0 -15.189 2.750 -20.273 -HNV O7 O O2 0 -15.729 3.067 -21.493 -HNV C16 C CH3 0 -16.742 2.219 -22.036 -HNV C12 C CR16 0 -13.804 2.680 -20.157 -HNV C11 C CR16 0 -13.229 2.369 -18.939 -HNV HO6 H H 0 -13.262 2.950 -9.135 -HNV H61 H H 0 -14.344 3.851 -10.825 -HNV H62 H H 0 -15.680 3.257 -10.213 -HNV H5 H H 0 -14.909 1.937 -12.014 -HNV H4 H H 0 -14.805 0.514 -9.530 -HNV HO4 H H 0 -16.891 0.144 -9.942 -HNV H3 H H 0 -15.171 -0.618 -12.124 -HNV HO3 H H 0 -14.928 -1.874 -9.787 -HNV H2 H H 0 -13.060 -1.525 -12.010 -HNV HO2 H H 0 -12.603 -0.402 -9.649 -HNV H1 H H 0 -11.694 0.439 -11.959 -HNV H71C H H 0 -11.421 1.128 -14.233 -HNV H72C H H 0 -12.273 2.373 -13.702 -HNV H15 H H 0 -15.952 2.043 -17.196 -HNV H14 H H 0 -16.927 2.563 -19.228 -HNV H161 H H 0 -17.581 2.374 -21.566 -HNV H162 H H 0 -16.480 1.287 -21.936 -HNV H163 H H 0 -16.858 2.423 -22.979 -HNV H12 H H 0 -13.259 2.841 -20.909 -HNV H11 H H 0 -12.290 2.321 -18.871 +HNV O6 O6 O OH1 0 -14.096 3.095 -8.988 +HNV C6 C6 C CH2 0 -14.691 3.135 -10.281 +HNV C5 C5 C CH1 0 -14.518 1.841 -11.053 +HNV O5 O5 O O2 0 -13.087 1.648 -11.184 +HNV C4 C4 C CH1 0 -15.158 0.602 -10.408 +HNV O4 O4 O OH1 0 -16.579 0.749 -10.422 +HNV C3 C3 C CH1 0 -14.742 -0.680 -11.142 +HNV O3 O3 O OH1 0 -15.249 -1.782 -10.386 +HNV C2 C2 C CH1 0 -13.226 -0.805 -11.370 +HNV O2 O2 O OH1 0 -12.577 -1.184 -10.156 +HNV C1 C1 C CH1 0 -12.625 0.496 -11.929 +HNV O1 O1 O O2 0 -12.937 0.604 -13.298 +HNV C7 C7 C CH2 0 -12.242 1.520 -14.144 +HNV C8 C8 C CSP 0 -12.858 1.621 -15.468 +HNV C9 C9 C CSP 0 -13.365 1.751 -16.541 +HNV C10 C10 C CR6 0 -13.988 1.958 -17.829 +HNV C15 C15 C CR16 0 -15.362 1.804 -17.990 +HNV C14 C14 C CR16 0 -15.965 2.006 -19.215 +HNV C13 C13 C CR6 0 -15.196 2.375 -20.320 +HNV O7 O7 O O 0 -15.588 2.625 -21.616 +HNV C16 C16 C CH3 0 -16.959 2.536 -22.019 +HNV C12 C12 C CR16 0 -13.826 2.534 -20.167 +HNV C11 C11 C CR16 0 -13.233 2.330 -18.938 +HNV HO6 HO6 H H 0 -14.215 3.838 -8.601 +HNV H61 H61 H H 0 -14.280 3.871 -10.797 +HNV H62 H62 H H 0 -15.655 3.331 -10.186 +HNV H5 H5 H H 0 -14.915 1.962 -11.960 +HNV H4 H4 H H 0 -14.862 0.538 -9.460 +HNV HO4 HO4 H H 0 -16.962 0.128 -9.999 +HNV H3 H3 H H 0 -15.189 -0.685 -12.029 +HNV HO3 HO3 H H 0 -15.143 -2.511 -10.796 +HNV H2 H2 H H 0 -13.076 -1.520 -12.031 +HNV HO2 HO2 H H 0 -11.761 -1.360 -10.280 +HNV H1 H1 H H 0 -11.662 0.446 -11.822 +HNV H71C H71C H H 0 -11.310 1.229 -14.240 +HNV H72C H72C H H 0 -12.241 2.410 -13.728 +HNV H15 H15 H H 0 -15.891 1.555 -17.252 +HNV H14 H14 H H 0 -16.897 1.892 -19.296 +HNV H161 H161 H H 0 -17.284 1.634 -21.867 +HNV H162 H162 H H 0 -17.031 2.751 -22.964 +HNV H163 H163 H H 0 -17.490 3.165 -21.504 +HNV H12 H12 H H 0 -13.298 2.784 -20.907 +HNV H11 H11 H H 0 -12.302 2.442 -18.851 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HNV O6 O(CC[6]HH)(H) +HNV C6 C(C[6]C[6]O[6]H)(OH)(H)2 +HNV C5 C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>} +HNV O5 O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>} +HNV C4 C[6](C[6]C[6]HO)(C[6]O[6]CH)(OH)(H){1|C<4>,1|H<1>,1|O<2>} +HNV O4 O(C[6]C[6]2H)(H) +HNV C3 C[6](C[6]C[6]HO)2(OH)(H){1|C<4>,2|H<1>,2|O<2>} +HNV O3 O(C[6]C[6]2H)(H) +HNV C2 C[6](C[6]C[6]HO)(C[6]O[6]HO)(OH)(H){1|C<4>,1|H<1>,1|O<2>} +HNV O2 O(C[6]C[6]2H)(H) +HNV C1 C[6](C[6]C[6]HO)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>} +HNV O1 O(C[6]C[6]O[6]H)(CCHH) +HNV C7 C(OC[6])(CC)(H)2 +HNV C8 C(CC[6a])(CHHO) +HNV C9 C(C[6a]C[6a]2)(CC) +HNV C10 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +HNV C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +HNV C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +HNV C13 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +HNV O7 O(C[6a]C[6a]2)(CH3) +HNV C16 C(OC[6a])(H)3 +HNV C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +HNV C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +HNV HO6 H(OC) +HNV H61 H(CC[6]HO) +HNV H62 H(CC[6]HO) +HNV H5 H(C[6]C[6]O[6]C) +HNV H4 H(C[6]C[6]2O) +HNV HO4 H(OC[6]) +HNV H3 H(C[6]C[6]2O) +HNV HO3 H(OC[6]) +HNV H2 H(C[6]C[6]2O) +HNV HO2 H(OC[6]) +HNV H1 H(C[6]C[6]O[6]O) +HNV H71C H(CCHO) +HNV H72C H(CCHO) +HNV H15 H(C[6a]C[6a]2) +HNV H14 H(C[6a]C[6a]2) +HNV H161 H(CHHO) +HNV H162 H(CHHO) +HNV H163 H(CHHO) +HNV H12 H(C[6a]C[6a]2) +HNV H11 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HNV O6 C6 SINGLE n 1.426 0.0200 1.426 0.0200 -HNV C6 C5 SINGLE n 1.511 0.0142 1.511 0.0142 -HNV C5 O5 SINGLE n 1.440 0.0195 1.440 0.0195 -HNV C5 C4 SINGLE n 1.524 0.0200 1.524 0.0200 -HNV O5 C1 SINGLE n 1.415 0.0124 1.415 0.0124 -HNV C4 O4 SINGLE n 1.425 0.0176 1.425 0.0176 -HNV C4 C3 SINGLE n 1.520 0.0158 1.520 0.0158 -HNV C3 O3 SINGLE n 1.427 0.0138 1.427 0.0138 -HNV C3 C2 SINGLE n 1.519 0.0200 1.519 0.0200 -HNV C2 O2 SINGLE n 1.425 0.0112 1.425 0.0112 -HNV C2 C1 SINGLE n 1.523 0.0106 1.523 0.0106 -HNV C1 O1 SINGLE n 1.403 0.0143 1.403 0.0143 -HNV O1 C7 SINGLE n 1.420 0.0100 1.420 0.0100 -HNV C7 C8 SINGLE n 1.464 0.0100 1.464 0.0100 -HNV C8 C9 TRIPLE n 1.192 0.0100 1.192 0.0100 -HNV C9 C10 SINGLE n 1.440 0.0134 1.440 0.0134 -HNV C10 C15 DOUBLE y 1.393 0.0100 1.393 0.0100 -HNV C10 C11 SINGLE y 1.393 0.0100 1.393 0.0100 -HNV C15 C14 SINGLE y 1.379 0.0100 1.379 0.0100 -HNV C14 C13 DOUBLE y 1.386 0.0109 1.386 0.0109 -HNV C13 O7 SINGLE n 1.369 0.0100 1.369 0.0100 -HNV C13 C12 SINGLE y 1.386 0.0109 1.386 0.0109 -HNV O7 C16 SINGLE n 1.424 0.0117 1.424 0.0117 -HNV C12 C11 DOUBLE y 1.379 0.0100 1.379 0.0100 -HNV O6 HO6 SINGLE n 0.970 0.0120 0.848 0.0200 -HNV C6 H61 SINGLE n 1.089 0.0100 0.980 0.0184 -HNV C6 H62 SINGLE n 1.089 0.0100 0.980 0.0184 -HNV C5 H5 SINGLE n 1.089 0.0100 0.988 0.0182 -HNV C4 H4 SINGLE n 1.089 0.0100 0.986 0.0131 -HNV O4 HO4 SINGLE n 0.970 0.0120 0.841 0.0200 -HNV C3 H3 SINGLE n 1.089 0.0100 0.991 0.0121 -HNV O3 HO3 SINGLE n 0.970 0.0120 0.841 0.0200 -HNV C2 H2 SINGLE n 1.089 0.0100 0.987 0.0140 -HNV O2 HO2 SINGLE n 0.970 0.0120 0.841 0.0200 -HNV C1 H1 SINGLE n 1.089 0.0100 0.971 0.0193 -HNV C7 H71C SINGLE n 1.089 0.0100 0.985 0.0100 -HNV C7 H72C SINGLE n 1.089 0.0100 0.985 0.0100 -HNV C15 H15 SINGLE n 1.082 0.0130 0.942 0.0184 -HNV C14 H14 SINGLE n 1.082 0.0130 0.942 0.0129 -HNV C16 H161 SINGLE n 1.089 0.0100 0.971 0.0157 -HNV C16 H162 SINGLE n 1.089 0.0100 0.971 0.0157 -HNV C16 H163 SINGLE n 1.089 0.0100 0.971 0.0157 -HNV C12 H12 SINGLE n 1.082 0.0130 0.942 0.0129 -HNV C11 H11 SINGLE n 1.082 0.0130 0.942 0.0184 +HNV O6 C6 SINGLE n 1.422 0.0156 1.422 0.0156 +HNV C6 C5 SINGLE n 1.512 0.0104 1.512 0.0104 +HNV C5 O5 SINGLE n 1.437 0.0120 1.437 0.0120 +HNV C5 C4 SINGLE n 1.527 0.0100 1.527 0.0100 +HNV O5 C1 SINGLE n 1.425 0.0144 1.425 0.0144 +HNV C4 O4 SINGLE n 1.426 0.0100 1.426 0.0100 +HNV C4 C3 SINGLE n 1.519 0.0145 1.519 0.0145 +HNV C3 O3 SINGLE n 1.427 0.0105 1.427 0.0105 +HNV C3 C2 SINGLE n 1.520 0.0139 1.520 0.0139 +HNV C2 O2 SINGLE n 1.424 0.0100 1.424 0.0100 +HNV C2 C1 SINGLE n 1.529 0.0100 1.529 0.0100 +HNV C1 O1 SINGLE n 1.399 0.0109 1.399 0.0109 +HNV O1 C7 SINGLE n 1.421 0.0111 1.421 0.0111 +HNV C7 C8 SINGLE n 1.464 0.0100 1.464 0.0100 +HNV C8 C9 TRIPLE n 1.194 0.0100 1.194 0.0100 +HNV C9 C10 SINGLE n 1.446 0.0100 1.446 0.0100 +HNV C10 C15 DOUBLE y 1.393 0.0100 1.393 0.0100 +HNV C10 C11 SINGLE y 1.393 0.0100 1.393 0.0100 +HNV C15 C14 SINGLE y 1.380 0.0100 1.380 0.0100 +HNV C14 C13 DOUBLE y 1.385 0.0121 1.385 0.0121 +HNV C13 O7 SINGLE n 1.369 0.0100 1.369 0.0100 +HNV C13 C12 SINGLE y 1.385 0.0121 1.385 0.0121 +HNV O7 C16 SINGLE n 1.424 0.0142 1.424 0.0142 +HNV C12 C11 DOUBLE y 1.380 0.0100 1.380 0.0100 +HNV O6 HO6 SINGLE n 0.972 0.0180 0.846 0.0200 +HNV C6 H61 SINGLE n 1.092 0.0100 0.988 0.0153 +HNV C6 H62 SINGLE n 1.092 0.0100 0.988 0.0153 +HNV C5 H5 SINGLE n 1.092 0.0100 0.997 0.0100 +HNV C4 H4 SINGLE n 1.092 0.0100 0.995 0.0100 +HNV O4 HO4 SINGLE n 0.972 0.0180 0.840 0.0200 +HNV C3 H3 SINGLE n 1.092 0.0100 0.992 0.0200 +HNV O3 HO3 SINGLE n 0.972 0.0180 0.840 0.0200 +HNV C2 H2 SINGLE n 1.092 0.0100 0.985 0.0159 +HNV O2 HO2 SINGLE n 0.972 0.0180 0.840 0.0200 +HNV C1 H1 SINGLE n 1.092 0.0100 0.968 0.0200 +HNV C7 H71C SINGLE n 1.092 0.0100 0.980 0.0185 +HNV C7 H72C SINGLE n 1.092 0.0100 0.980 0.0185 +HNV C15 H15 SINGLE n 1.085 0.0150 0.942 0.0182 +HNV C14 H14 SINGLE n 1.085 0.0150 0.943 0.0166 +HNV C16 H161 SINGLE n 1.092 0.0100 0.971 0.0159 +HNV C16 H162 SINGLE n 1.092 0.0100 0.971 0.0159 +HNV C16 H163 SINGLE n 1.092 0.0100 0.971 0.0159 +HNV C12 H12 SINGLE n 1.085 0.0150 0.943 0.0166 +HNV C11 H11 SINGLE n 1.085 0.0150 0.942 0.0182 loop_ _chem_comp_angle.comp_id @@ -125,81 +174,81 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HNV C6 O6 HO6 109.472 2.41 -HNV O6 C6 C5 111.299 2.09 -HNV O6 C6 H61 109.265 1.50 -HNV O6 C6 H62 109.265 1.50 -HNV C5 C6 H61 109.363 1.50 -HNV C5 C6 H62 109.363 1.50 -HNV H61 C6 H62 108.155 1.50 -HNV C6 C5 O5 106.879 1.50 -HNV C6 C5 C4 112.996 1.59 -HNV C6 C5 H5 109.269 1.50 -HNV O5 C5 C4 109.140 1.86 -HNV O5 C5 H5 109.134 1.50 -HNV C4 C5 H5 108.960 1.50 -HNV C5 O5 C1 112.999 1.58 -HNV C5 C4 O4 109.072 2.07 -HNV C5 C4 C3 110.272 1.76 -HNV C5 C4 H4 109.223 1.50 -HNV O4 C4 C3 110.101 1.97 -HNV O4 C4 H4 109.194 1.50 -HNV C3 C4 H4 109.032 1.50 -HNV C4 O4 HO4 109.564 3.00 -HNV C4 C3 O3 110.243 1.88 -HNV C4 C3 C2 110.687 1.67 -HNV C4 C3 H3 108.653 1.50 -HNV O3 C3 C2 109.587 2.09 -HNV O3 C3 H3 108.767 1.50 -HNV C2 C3 H3 108.712 1.50 -HNV C3 O3 HO3 108.895 2.41 -HNV C3 C2 O2 111.053 2.62 -HNV C3 C2 C1 110.084 1.50 -HNV C3 C2 H2 108.505 1.50 -HNV O2 C2 C1 110.083 1.70 -HNV O2 C2 H2 108.551 1.50 -HNV C1 C2 H2 108.545 1.50 -HNV C2 O2 HO2 109.126 2.06 -HNV O5 C1 C2 110.404 1.50 -HNV O5 C1 O1 108.518 1.66 -HNV O5 C1 H1 109.385 1.50 -HNV C2 C1 O1 108.855 1.50 -HNV C2 C1 H1 109.511 1.50 -HNV O1 C1 H1 109.834 1.50 -HNV C1 O1 C7 114.605 1.66 -HNV O1 C7 C8 109.984 1.89 -HNV O1 C7 H71C 108.980 1.50 -HNV O1 C7 H72C 108.980 1.50 -HNV C8 C7 H71C 109.370 1.50 -HNV C8 C7 H72C 109.370 1.50 -HNV H71C C7 H72C 108.181 1.50 -HNV C7 C8 C9 180.000 3.00 -HNV C8 C9 C10 177.148 2.11 -HNV C9 C10 C15 120.793 1.50 -HNV C9 C10 C11 120.793 1.50 -HNV C15 C10 C11 118.414 1.50 -HNV C10 C15 C14 121.228 1.50 -HNV C10 C15 H15 119.566 1.50 -HNV C14 C15 H15 119.206 1.50 -HNV C15 C14 C13 119.666 1.50 -HNV C15 C14 H14 120.186 1.50 -HNV C13 C14 H14 120.149 1.50 -HNV C14 C13 O7 120.101 3.00 -HNV C14 C13 C12 119.799 1.50 -HNV O7 C13 C12 120.101 3.00 -HNV C13 O7 C16 117.529 1.50 -HNV O7 C16 H161 109.428 1.50 -HNV O7 C16 H162 109.428 1.50 -HNV O7 C16 H163 109.428 1.50 -HNV H161 C16 H162 109.509 1.50 -HNV H161 C16 H163 109.509 1.50 -HNV H162 C16 H163 109.509 1.50 -HNV C13 C12 C11 119.666 1.50 -HNV C13 C12 H12 120.149 1.50 -HNV C11 C12 H12 120.186 1.50 -HNV C10 C11 C12 121.228 1.50 -HNV C10 C11 H11 119.566 1.50 -HNV C12 C11 H11 119.206 1.50 +HNV C6 O6 HO6 109.424 3.00 +HNV O6 C6 C5 111.292 3.00 +HNV O6 C6 H61 109.225 1.50 +HNV O6 C6 H62 109.225 1.50 +HNV C5 C6 H61 109.349 1.50 +HNV C5 C6 H62 109.349 1.50 +HNV H61 C6 H62 108.216 1.55 +HNV C6 C5 O5 106.815 1.61 +HNV C6 C5 C4 112.967 2.47 +HNV C6 C5 H5 109.276 1.50 +HNV O5 C5 C4 109.344 2.89 +HNV O5 C5 H5 109.163 1.50 +HNV C4 C5 H5 108.992 1.59 +HNV C5 O5 C1 112.821 1.82 +HNV C5 C4 O4 109.329 3.00 +HNV C5 C4 C3 110.197 3.00 +HNV C5 C4 H4 109.252 1.51 +HNV O4 C4 C3 110.004 3.00 +HNV O4 C4 H4 109.149 2.76 +HNV C3 C4 H4 109.132 1.52 +HNV C4 O4 HO4 109.495 3.00 +HNV C4 C3 O3 110.389 3.00 +HNV C4 C3 C2 110.841 2.58 +HNV C4 C3 H3 108.537 1.50 +HNV O3 C3 C2 109.589 3.00 +HNV O3 C3 H3 108.720 1.50 +HNV C2 C3 H3 108.640 1.50 +HNV C3 O3 HO3 109.046 3.00 +HNV C3 C2 O2 110.812 3.00 +HNV C3 C2 C1 110.040 1.67 +HNV C3 C2 H2 108.744 1.66 +HNV O2 C2 C1 110.090 2.80 +HNV O2 C2 H2 108.790 1.81 +HNV C1 C2 H2 108.523 1.50 +HNV C2 O2 HO2 109.250 3.00 +HNV O5 C1 C2 110.235 1.50 +HNV O5 C1 O1 109.266 3.00 +HNV O5 C1 H1 109.457 2.62 +HNV C2 C1 O1 108.405 3.00 +HNV C2 C1 H1 109.768 1.98 +HNV O1 C1 H1 109.587 1.50 +HNV C1 O1 C7 114.624 2.88 +HNV O1 C7 C8 111.574 3.00 +HNV O1 C7 H71C 109.064 1.50 +HNV O1 C7 H72C 109.064 1.50 +HNV C8 C7 H71C 109.317 1.50 +HNV C8 C7 H72C 109.317 1.50 +HNV H71C C7 H72C 108.042 1.50 +HNV C7 C8 C9 180.000 3.00 +HNV C8 C9 C10 180.000 3.00 +HNV C9 C10 C15 120.735 1.50 +HNV C9 C10 C11 120.735 1.50 +HNV C15 C10 C11 118.530 1.50 +HNV C10 C15 C14 121.099 1.50 +HNV C10 C15 H15 119.631 1.50 +HNV C14 C15 H15 119.270 1.50 +HNV C15 C14 C13 119.710 1.50 +HNV C15 C14 H14 120.169 1.50 +HNV C13 C14 H14 120.121 1.50 +HNV C14 C13 O7 120.075 3.00 +HNV C14 C13 C12 119.850 1.50 +HNV O7 C13 C12 120.075 3.00 +HNV C13 O7 C16 117.513 1.50 +HNV O7 C16 H161 109.437 1.50 +HNV O7 C16 H162 109.437 1.50 +HNV O7 C16 H163 109.437 1.50 +HNV H161 C16 H162 109.501 1.55 +HNV H161 C16 H163 109.501 1.55 +HNV H162 C16 H163 109.501 1.55 +HNV C13 C12 C11 119.710 1.50 +HNV C13 C12 H12 120.121 1.50 +HNV C11 C12 H12 120.169 1.50 +HNV C10 C11 C12 121.099 1.50 +HNV C10 C11 H11 119.631 1.50 +HNV C12 C11 H11 119.270 1.50 loop_ _chem_comp_tor.comp_id @@ -211,75 +260,69 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HNV nu0 C5 O5 C1 C2 -62.358 10.0 3 -HNV nu1 O5 C1 C2 C3 53.779 10.0 3 -HNV nu2 C1 C2 C3 C4 -48.604 10.0 3 -HNV nu3 C2 C3 C4 C5 49.777 10.0 3 -HNV nu4 C3 C4 C5 O5 -57.086 10.0 3 -HNV nu5 C4 C5 O5 C1 64.419 10.0 3 -HNV const_sp2_sp2_1 C11 C10 C15 C14 0.000 5.0 2 -HNV const_sp2_sp2_2 C11 C10 C15 H15 180.000 5.0 2 -HNV const_sp2_sp2_3 C9 C10 C15 C14 180.000 5.0 2 -HNV const_sp2_sp2_4 C9 C10 C15 H15 0.000 5.0 2 -HNV const_sp2_sp2_5 C13 C14 C15 C10 0.000 5.0 2 -HNV const_sp2_sp2_6 C13 C14 C15 H15 180.000 5.0 2 -HNV const_sp2_sp2_7 H14 C14 C15 C10 180.000 5.0 2 -HNV const_sp2_sp2_8 H14 C14 C15 H15 0.000 5.0 2 -HNV const_sp2_sp2_9 C12 C13 C14 C15 0.000 5.0 2 -HNV const_10 C12 C13 C14 H14 180.000 10.0 2 -HNV const_11 O7 C13 C14 C15 180.000 10.0 2 -HNV const_12 O7 C13 C14 H14 0.000 10.0 2 -HNV const_13 C11 C12 C13 C14 0.000 10.0 2 -HNV const_14 C11 C12 C13 O7 180.000 10.0 2 -HNV const_15 H12 C12 C13 C14 180.000 10.0 2 -HNV const_16 H12 C12 C13 O7 0.000 10.0 2 -HNV const_17 C10 C11 C12 C13 0.000 10.0 2 -HNV const_18 C10 C11 C12 H12 180.000 10.0 2 -HNV const_19 H11 C11 C12 C13 180.000 10.0 2 -HNV const_20 H11 C11 C12 H12 0.000 10.0 2 -HNV sp3_sp3_34 C5 C6 O6 HO6 180.000 10.0 3 -HNV sp3_sp3_35 H61 C6 O6 HO6 60.000 10.0 3 -HNV sp3_sp3_36 H62 C6 O6 HO6 -60.000 10.0 3 -HNV sp3_sp3_37 O5 C5 C6 O6 180.000 10.0 3 -HNV sp3_sp3_38 O5 C5 C6 H61 -60.000 10.0 3 -HNV sp3_sp3_39 O5 C5 C6 H62 60.000 10.0 3 -HNV sp3_sp3_40 C4 C5 C6 O6 60.000 10.0 3 -HNV sp3_sp3_41 C4 C5 C6 H61 180.000 10.0 3 -HNV sp3_sp3_42 C4 C5 C6 H62 -60.000 10.0 3 -HNV sp3_sp3_43 H5 C5 C6 O6 -60.000 10.0 3 -HNV sp3_sp3_44 H5 C5 C6 H61 60.000 10.0 3 -HNV sp3_sp3_45 H5 C5 C6 H62 180.000 10.0 3 -HNV sp3_sp3_55 C5 C4 O4 HO4 180.000 10.0 3 -HNV sp3_sp3_56 C3 C4 O4 HO4 60.000 10.0 3 -HNV sp3_sp3_57 H4 C4 O4 HO4 -60.000 10.0 3 -HNV sp3_sp3_58 C4 C3 O3 HO3 180.000 10.0 3 -HNV sp3_sp3_59 C2 C3 O3 HO3 60.000 10.0 3 -HNV sp3_sp3_60 H3 C3 O3 HO3 -60.000 10.0 3 -HNV sp3_sp3_61 C3 C2 O2 HO2 180.000 10.0 3 -HNV sp3_sp3_62 C1 C2 O2 HO2 60.000 10.0 3 -HNV sp3_sp3_63 H2 C2 O2 HO2 -60.000 10.0 3 -HNV sp3_sp3_64 O5 C1 O1 C7 180.000 10.0 3 -HNV sp3_sp3_65 C2 C1 O1 C7 60.000 10.0 3 -HNV sp3_sp3_66 H1 C1 O1 C7 -60.000 10.0 3 -HNV sp3_sp3_67 C8 C7 O1 C1 180.000 10.0 3 -HNV sp3_sp3_68 H71C C7 O1 C1 60.000 10.0 3 -HNV sp3_sp3_69 H72C C7 O1 C1 -60.000 10.0 3 -HNV sp3_sp3_70 C9 C8 C7 O1 180.000 10.0 3 -HNV sp3_sp3_71 C9 C8 C7 H71C -60.000 10.0 3 -HNV sp3_sp3_72 C9 C8 C7 H72C 60.000 10.0 3 -HNV other_tor_1 C7 C8 C9 C10 180.000 10.0 1 -HNV other_tor_2 C8 C9 C10 C15 90.000 10.0 1 -HNV other_tor_3 C8 C9 C10 C11 -90.000 10.0 1 -HNV const_21 C15 C10 C11 C12 0.000 10.0 2 -HNV const_22 C15 C10 C11 H11 180.000 10.0 2 -HNV const_23 C9 C10 C11 C12 180.000 10.0 2 -HNV const_24 C9 C10 C11 H11 0.000 10.0 2 -HNV sp2_sp2_1 C14 C13 O7 C16 180.000 5.0 2 -HNV sp2_sp2_2 C12 C13 O7 C16 0.000 5.0 2 -HNV sp3_sp3_73 O7 C16 O7 C13 180.000 10.0 3 -HNV sp3_sp3_74 H161 C16 O7 C13 -60.000 10.0 3 -HNV sp3_sp3_75 H162 C16 O7 C13 60.000 10.0 3 -HNV sp3_sp3_76 H163 C16 O7 C13 180.000 10.0 3 +HNV nu0 C5 O5 C1 C2 -62.358 10.0 3 +HNV nu1 O5 C1 C2 C3 53.779 10.0 3 +HNV nu2 C1 C2 C3 C4 -48.604 10.0 3 +HNV nu3 C2 C3 C4 C5 49.777 10.0 3 +HNV nu4 C3 C4 C5 O5 -57.086 10.0 3 +HNV nu5 C4 C5 O5 C1 64.419 10.0 3 +HNV const_0 C11 C10 C15 C14 0.000 0.0 1 +HNV const_1 C11 C10 C15 H15 180.000 0.0 1 +HNV const_2 C9 C10 C15 C14 180.000 0.0 1 +HNV const_3 C9 C10 C15 H15 0.000 0.0 1 +HNV const_4 C13 C14 C15 C10 0.000 0.0 1 +HNV const_5 C13 C14 C15 H15 180.000 0.0 1 +HNV const_6 H14 C14 C15 C10 180.000 0.0 1 +HNV const_7 H14 C14 C15 H15 0.000 0.0 1 +HNV const_8 C12 C13 C14 C15 0.000 0.0 1 +HNV const_9 C12 C13 C14 H14 180.000 0.0 1 +HNV const_10 O7 C13 C14 C15 180.000 0.0 1 +HNV const_11 O7 C13 C14 H14 0.000 0.0 1 +HNV const_12 C11 C12 C13 C14 0.000 0.0 1 +HNV const_13 C11 C12 C13 O7 180.000 0.0 1 +HNV const_14 H12 C12 C13 C14 180.000 0.0 1 +HNV const_15 H12 C12 C13 O7 0.000 0.0 1 +HNV const_16 C10 C11 C12 C13 0.000 0.0 1 +HNV const_17 C10 C11 C12 H12 180.000 0.0 1 +HNV const_18 H11 C11 C12 C13 180.000 0.0 1 +HNV const_19 H11 C11 C12 H12 0.000 0.0 1 +HNV sp3_sp3_1 C5 C6 O6 HO6 180.000 10.0 3 +HNV sp3_sp3_2 H61 C6 O6 HO6 60.000 10.0 3 +HNV sp3_sp3_3 H62 C6 O6 HO6 -60.000 10.0 3 +HNV sp3_sp3_4 O5 C5 C6 O6 180.000 10.0 3 +HNV sp3_sp3_5 O5 C5 C6 H61 -60.000 10.0 3 +HNV sp3_sp3_6 O5 C5 C6 H62 60.000 10.0 3 +HNV sp3_sp3_7 C4 C5 C6 O6 60.000 10.0 3 +HNV sp3_sp3_8 C4 C5 C6 H61 180.000 10.0 3 +HNV sp3_sp3_9 C4 C5 C6 H62 -60.000 10.0 3 +HNV sp3_sp3_10 H5 C5 C6 O6 -60.000 10.0 3 +HNV sp3_sp3_11 H5 C5 C6 H61 60.000 10.0 3 +HNV sp3_sp3_12 H5 C5 C6 H62 180.000 10.0 3 +HNV sp3_sp3_13 C5 C4 O4 HO4 180.000 10.0 3 +HNV sp3_sp3_14 C3 C4 O4 HO4 60.000 10.0 3 +HNV sp3_sp3_15 H4 C4 O4 HO4 -60.000 10.0 3 +HNV sp3_sp3_16 C4 C3 O3 HO3 180.000 10.0 3 +HNV sp3_sp3_17 C2 C3 O3 HO3 60.000 10.0 3 +HNV sp3_sp3_18 H3 C3 O3 HO3 -60.000 10.0 3 +HNV sp3_sp3_19 C3 C2 O2 HO2 180.000 10.0 3 +HNV sp3_sp3_20 C1 C2 O2 HO2 60.000 10.0 3 +HNV sp3_sp3_21 H2 C2 O2 HO2 -60.000 10.0 3 +HNV sp3_sp3_22 O5 C1 O1 C7 180.000 10.0 3 +HNV sp3_sp3_23 C2 C1 O1 C7 60.000 10.0 3 +HNV sp3_sp3_24 H1 C1 O1 C7 -60.000 10.0 3 +HNV sp3_sp3_25 C8 C7 O1 C1 180.000 10.0 3 +HNV sp3_sp3_26 H71C C7 O1 C1 60.000 10.0 3 +HNV sp3_sp3_27 H72C C7 O1 C1 -60.000 10.0 3 +HNV const_20 C15 C10 C11 C12 0.000 0.0 1 +HNV const_21 C15 C10 C11 H11 180.000 0.0 1 +HNV const_22 C9 C10 C11 C12 180.000 0.0 1 +HNV const_23 C9 C10 C11 H11 0.000 0.0 1 +HNV sp2_sp2_1 C14 C13 O7 C16 180.000 5.0 2 +HNV sp2_sp2_2 C12 C13 O7 C16 0.000 5.0 2 +HNV sp2_sp3_1 O7 C16 O7 C13 180.000 20.0 3 +HNV sp2_sp3_2 H161 C16 O7 C13 -60.000 20.0 3 +HNV sp2_sp3_3 H162 C16 O7 C13 60.000 20.0 3 +HNV sp2_sp3_4 H163 C16 O7 C13 180.000 20.0 3 loop_ _chem_comp_chir.comp_id @@ -306,12 +349,30 @@ HNV plan-1 C12 0.020 HNV plan-1 C13 0.020 HNV plan-1 C14 0.020 HNV plan-1 C15 0.020 -HNV plan-1 C9 0.020 +HNV plan-1 C9 0.020 HNV plan-1 H11 0.020 HNV plan-1 H12 0.020 HNV plan-1 H14 0.020 HNV plan-1 H15 0.020 -HNV plan-1 O7 0.020 +HNV plan-1 O7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HNV ring-1 C5 NO +HNV ring-1 O5 NO +HNV ring-1 C4 NO +HNV ring-1 C3 NO +HNV ring-1 C2 NO +HNV ring-1 C1 NO +HNV ring-2 C10 YES +HNV ring-2 C15 YES +HNV ring-2 C14 YES +HNV ring-2 C13 YES +HNV ring-2 C12 YES +HNV ring-2 C11 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -319,20 +380,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -HNV SMILES ACDLabs 12.01 C(#Cc1ccc(OC)cc1)COC2OC(C(O)C(O)C2O)CO -HNV InChI InChI 1.03 InChI=1S/C16H20O7/c1-21-11-6-4-10(5-7-11)3-2-8-22-16-15(20)14(19)13(18)12(9-17)23-16/h4-7,12-20H,8-9H2,1H3/t12-,13-,14+,15+,16+/m1/s1 -HNV InChIKey InChI 1.03 UYJNIDIDTZJFNU-OWYFMNJBSA-N -HNV SMILES_CANONICAL CACTVS 3.385 COc1ccc(cc1)C#CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O -HNV SMILES CACTVS 3.385 COc1ccc(cc1)C#CCO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O -HNV SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 COc1ccc(cc1)C#CCO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O -HNV SMILES "OpenEye OEToolkits" 1.9.2 COc1ccc(cc1)C#CCOC2C(C(C(C(O2)CO)O)O)O +HNV SMILES ACDLabs 12.01 "C(#Cc1ccc(OC)cc1)COC2OC(C(O)C(O)C2O)CO" +HNV InChI InChI 1.03 "InChI=1S/C16H20O7/c1-21-11-6-4-10(5-7-11)3-2-8-22-16-15(20)14(19)13(18)12(9-17)23-16/h4-7,12-20H,8-9H2,1H3/t12-,13-,14+,15+,16+/m1/s1" +HNV InChIKey InChI 1.03 UYJNIDIDTZJFNU-OWYFMNJBSA-N +HNV SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)C#CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O" +HNV SMILES CACTVS 3.385 "COc1ccc(cc1)C#CCO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O" +HNV SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1)C#CCO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O" +HNV SMILES "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1)C#CCOC2C(C(C(C(O2)CO)O)O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HNV acedrg 243 "dictionary generator" -HNV acedrg_database 11 "data source" -HNV rdkit 2017.03.2 "Chemoinformatics tool" -HNV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HNV acedrg 326 "dictionary generator" +HNV acedrg_database 12 "data source" +HNV rdkit 2023.03.3 "Chemoinformatics tool" +HNV servalcat 0.4.120 'optimization tool' diff --git a/h/HNW.cif b/h/HNW.cif index 4fe7bb281..6604ce168 100644 --- a/h/HNW.cif +++ b/h/HNW.cif @@ -13,104 +13,150 @@ data_comp_HNW loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HNW O6 O OH1 0 15.733 2.531 9.730 -HNW C6 C CH2 0 16.562 2.458 10.890 -HNW C5 C CH1 0 16.807 1.027 11.319 -HNW O5 O O2 0 15.504 0.447 11.596 -HNW C4 C CH1 0 17.531 0.192 10.262 -HNW O4 O OH1 0 18.839 0.719 10.058 -HNW C3 C CH1 0 17.622 -1.259 10.713 -HNW O3 O OH1 0 18.213 -2.057 9.687 -HNW C2 C CH1 0 16.243 -1.819 11.077 -HNW O2 O OH1 0 15.429 -2.006 9.920 -HNW O7 O OH1 0 14.906 2.504 21.350 -HNW C7 C CH2 0 13.864 2.556 20.391 -HNW C8 C CSP 0 14.285 1.910 19.146 -HNW C9 C CSP 0 14.632 1.379 18.137 -HNW C10 C CR6 0 15.009 0.783 16.882 -HNW C15 C CR16 0 16.232 0.127 16.738 -HNW C14 C CR16 0 16.601 -0.449 15.537 -HNW C13 C CR6 0 15.742 -0.373 14.446 -HNW O1 O O2 0 16.233 -0.993 13.304 -HNW C1 C CH1 0 15.541 -0.892 12.067 -HNW C12 C CR16 0 14.513 0.275 14.566 -HNW C11 C CR16 0 14.161 0.845 15.775 -HNW HO6 H H 0 14.970 2.206 9.907 -HNW H61 H H 0 16.131 2.945 11.623 -HNW H62 H H 0 17.420 2.892 10.701 -HNW H5 H H 0 17.346 1.030 12.146 -HNW H4 H H 0 17.030 0.233 9.414 -HNW HO4 H H 0 19.182 0.366 9.376 -HNW H3 H H 0 18.201 -1.301 11.516 -HNW HO3 H H 0 17.730 -2.029 8.998 -HNW H2 H H 0 16.375 -2.700 11.504 -HNW HO2 H H 0 15.179 -1.261 9.620 -HNW HD H H 0 14.968 1.712 21.647 -HNW H71C H H 0 13.629 3.501 20.211 -HNW H72C H H 0 13.064 2.096 20.749 -HNW H15 H H 0 16.819 0.073 17.473 -HNW H14 H H 0 17.431 -0.887 15.459 -HNW H1 H H 0 14.613 -1.213 12.174 -HNW H12 H H 0 13.924 0.331 13.834 -HNW H11 H H 0 13.331 1.283 15.851 +HNW O6 O6 O OH1 0 15.612 2.420 9.468 +HNW C6 C6 C CH2 0 16.458 2.450 10.614 +HNW C5 C5 C CH1 0 16.802 1.068 11.135 +HNW O5 O5 O O2 0 15.536 0.464 11.489 +HNW C4 C4 C CH1 0 17.579 0.181 10.149 +HNW O4 O4 O OH1 0 18.882 0.734 9.953 +HNW C3 C3 C CH1 0 17.680 -1.262 10.657 +HNW O3 O3 O OH1 0 18.247 -2.049 9.607 +HNW C2 C2 C CH1 0 16.324 -1.848 11.135 +HNW O2 O2 O OH1 0 15.516 -2.206 10.011 +HNW O7 O7 O OH1 0 14.952 2.245 21.483 +HNW C7 C7 C CH2 0 13.901 2.363 20.560 +HNW C8 C8 C CSP 0 14.276 1.803 19.261 +HNW C9 C9 C CSP 0 14.583 1.346 18.202 +HNW C10 C10 C CR6 0 14.957 0.794 16.919 +HNW C15 C15 C CR16 0 16.147 0.090 16.764 +HNW C14 C14 C CR16 0 16.509 -0.439 15.542 +HNW C13 C13 C CR6 0 15.680 -0.272 14.445 +HNW O1 O1 O O 0 16.232 -0.881 13.317 +HNW C1 C1 C CH1 0 15.587 -0.856 12.036 +HNW C12 C12 C CR16 0 14.485 0.428 14.578 +HNW C11 C11 C CR16 0 14.135 0.952 15.807 +HNW HO6 HO6 H H 0 15.447 3.211 9.219 +HNW H61 H61 H H 0 16.002 2.957 11.329 +HNW H62 H62 H H 0 17.291 2.930 10.386 +HNW H5 H5 H H 0 17.354 1.175 11.959 +HNW H4 H4 H H 0 17.108 0.178 9.272 +HNW HO4 HO4 H H 0 19.309 0.325 9.352 +HNW H3 H3 H H 0 18.310 -1.274 11.425 +HNW HO3 HO3 H H 0 18.420 -2.831 9.870 +HNW H2 H2 H H 0 16.511 -2.671 11.653 +HNW HO2 HO2 H H 0 14.818 -2.617 10.244 +HNW HD HD H H 0 14.686 2.581 22.212 +HNW H71C H71C H H 0 13.663 3.319 20.452 +HNW H72C H72C H H 0 13.103 1.889 20.907 +HNW H15 H15 H H 0 16.718 -0.028 17.504 +HNW H14 H14 H H 0 17.320 -0.913 15.456 +HNW H1 H1 H H 0 14.652 -1.178 12.129 +HNW H12 H12 H H 0 13.910 0.550 13.842 +HNW H11 H11 H H 0 13.325 1.425 15.891 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HNW O6 O(CC[6]HH)(H) +HNW C6 C(C[6]C[6]O[6]H)(OH)(H)2 +HNW C5 C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>} +HNW O5 O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>} +HNW C4 C[6](C[6]C[6]HO)(C[6]O[6]CH)(OH)(H){1|C<4>,1|H<1>,1|O<2>} +HNW O4 O(C[6]C[6]2H)(H) +HNW C3 C[6](C[6]C[6]HO)2(OH)(H){1|C<4>,2|H<1>,2|O<2>} +HNW O3 O(C[6]C[6]2H)(H) +HNW C2 C[6](C[6]C[6]HO)(C[6]O[6]HO)(OH)(H){1|C<4>,1|H<1>,1|O<2>} +HNW O2 O(C[6]C[6]2H)(H) +HNW O7 O(CCHH)(H) +HNW C7 C(CC)(OH)(H)2 +HNW C8 C(CC[6a])(CHHO) +HNW C9 C(C[6a]C[6a]2)(CC) +HNW C10 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +HNW C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +HNW C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +HNW C13 C[6a](C[6a]C[6a]H)2(OC[6]){1|C<3>,2|H<1>} +HNW O1 O(C[6]C[6]O[6]H)(C[6a]C[6a]2) +HNW C1 C[6](C[6]C[6]HO)(O[6]C[6])(OC[6a])(H){1|O<2>,2|C<4>,2|H<1>} +HNW C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +HNW C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +HNW HO6 H(OC) +HNW H61 H(CC[6]HO) +HNW H62 H(CC[6]HO) +HNW H5 H(C[6]C[6]O[6]C) +HNW H4 H(C[6]C[6]2O) +HNW HO4 H(OC[6]) +HNW H3 H(C[6]C[6]2O) +HNW HO3 H(OC[6]) +HNW H2 H(C[6]C[6]2O) +HNW HO2 H(OC[6]) +HNW HD H(OC) +HNW H71C H(CCHO) +HNW H72C H(CCHO) +HNW H15 H(C[6a]C[6a]2) +HNW H14 H(C[6a]C[6a]2) +HNW H1 H(C[6]C[6]O[6]O) +HNW H12 H(C[6a]C[6a]2) +HNW H11 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HNW O6 C6 SINGLE n 1.426 0.0200 1.426 0.0200 -HNW C6 C5 SINGLE n 1.511 0.0142 1.511 0.0142 -HNW C5 O5 SINGLE n 1.440 0.0195 1.440 0.0195 -HNW C5 C4 SINGLE n 1.524 0.0200 1.524 0.0200 -HNW O5 C1 SINGLE n 1.413 0.0112 1.413 0.0112 -HNW C4 O4 SINGLE n 1.425 0.0176 1.425 0.0176 -HNW C4 C3 SINGLE n 1.520 0.0158 1.520 0.0158 -HNW C3 O3 SINGLE n 1.427 0.0138 1.427 0.0138 -HNW C3 C2 SINGLE n 1.519 0.0200 1.519 0.0200 -HNW C2 O2 SINGLE n 1.425 0.0112 1.425 0.0112 -HNW C2 C1 SINGLE n 1.520 0.0127 1.520 0.0127 -HNW O7 C7 SINGLE n 1.417 0.0200 1.417 0.0200 -HNW C7 C8 SINGLE n 1.464 0.0100 1.464 0.0100 -HNW C8 C9 TRIPLE n 1.192 0.0100 1.192 0.0100 -HNW C9 C10 SINGLE n 1.440 0.0134 1.440 0.0134 -HNW C10 C15 DOUBLE y 1.393 0.0100 1.393 0.0100 -HNW C10 C11 SINGLE y 1.393 0.0100 1.393 0.0100 -HNW C15 C14 SINGLE y 1.379 0.0100 1.379 0.0100 -HNW C14 C13 DOUBLE y 1.385 0.0110 1.385 0.0110 -HNW C13 O1 SINGLE n 1.383 0.0100 1.383 0.0100 -HNW C13 C12 SINGLE y 1.385 0.0110 1.385 0.0110 -HNW O1 C1 SINGLE n 1.413 0.0141 1.413 0.0141 -HNW C12 C11 DOUBLE y 1.379 0.0100 1.379 0.0100 -HNW O6 HO6 SINGLE n 0.970 0.0120 0.848 0.0200 -HNW C6 H61 SINGLE n 1.089 0.0100 0.980 0.0184 -HNW C6 H62 SINGLE n 1.089 0.0100 0.980 0.0184 -HNW C5 H5 SINGLE n 1.089 0.0100 0.988 0.0182 -HNW C4 H4 SINGLE n 1.089 0.0100 0.986 0.0131 -HNW O4 HO4 SINGLE n 0.970 0.0120 0.841 0.0200 -HNW C3 H3 SINGLE n 1.089 0.0100 0.991 0.0121 -HNW O3 HO3 SINGLE n 0.970 0.0120 0.841 0.0200 -HNW C2 H2 SINGLE n 1.089 0.0100 0.987 0.0140 -HNW O2 HO2 SINGLE n 0.970 0.0120 0.841 0.0200 -HNW O7 HD SINGLE n 0.970 0.0120 0.848 0.0200 -HNW C7 H71C SINGLE n 1.089 0.0100 0.990 0.0100 -HNW C7 H72C SINGLE n 1.089 0.0100 0.990 0.0100 -HNW C15 H15 SINGLE n 1.082 0.0130 0.942 0.0184 -HNW C14 H14 SINGLE n 1.082 0.0130 0.942 0.0129 -HNW C1 H1 SINGLE n 1.089 0.0100 0.988 0.0176 -HNW C12 H12 SINGLE n 1.082 0.0130 0.942 0.0129 -HNW C11 H11 SINGLE n 1.082 0.0130 0.942 0.0184 +HNW O6 C6 SINGLE n 1.422 0.0156 1.422 0.0156 +HNW C6 C5 SINGLE n 1.512 0.0104 1.512 0.0104 +HNW C5 O5 SINGLE n 1.437 0.0100 1.437 0.0100 +HNW C5 C4 SINGLE n 1.527 0.0100 1.527 0.0100 +HNW O5 C1 SINGLE n 1.415 0.0113 1.415 0.0113 +HNW C4 O4 SINGLE n 1.426 0.0100 1.426 0.0100 +HNW C4 C3 SINGLE n 1.519 0.0145 1.519 0.0145 +HNW C3 O3 SINGLE n 1.427 0.0105 1.427 0.0105 +HNW C3 C2 SINGLE n 1.519 0.0200 1.519 0.0200 +HNW C2 O2 SINGLE n 1.425 0.0136 1.425 0.0136 +HNW C2 C1 SINGLE n 1.520 0.0100 1.520 0.0100 +HNW O7 C7 SINGLE n 1.404 0.0200 1.404 0.0200 +HNW C7 C8 SINGLE n 1.464 0.0100 1.464 0.0100 +HNW C8 C9 TRIPLE n 1.194 0.0100 1.194 0.0100 +HNW C9 C10 SINGLE n 1.446 0.0100 1.446 0.0100 +HNW C10 C15 DOUBLE y 1.393 0.0100 1.393 0.0100 +HNW C10 C11 SINGLE y 1.393 0.0100 1.393 0.0100 +HNW C15 C14 SINGLE y 1.380 0.0100 1.380 0.0100 +HNW C14 C13 DOUBLE y 1.384 0.0100 1.384 0.0100 +HNW C13 O1 SINGLE n 1.384 0.0118 1.384 0.0118 +HNW C13 C12 SINGLE y 1.384 0.0100 1.384 0.0100 +HNW O1 C1 SINGLE n 1.414 0.0158 1.414 0.0158 +HNW C12 C11 DOUBLE y 1.380 0.0100 1.380 0.0100 +HNW O6 HO6 SINGLE n 0.972 0.0180 0.846 0.0200 +HNW C6 H61 SINGLE n 1.092 0.0100 0.988 0.0153 +HNW C6 H62 SINGLE n 1.092 0.0100 0.988 0.0153 +HNW C5 H5 SINGLE n 1.092 0.0100 0.997 0.0100 +HNW C4 H4 SINGLE n 1.092 0.0100 0.995 0.0100 +HNW O4 HO4 SINGLE n 0.972 0.0180 0.840 0.0200 +HNW C3 H3 SINGLE n 1.092 0.0100 0.992 0.0200 +HNW O3 HO3 SINGLE n 0.972 0.0180 0.840 0.0200 +HNW C2 H2 SINGLE n 1.092 0.0100 0.990 0.0166 +HNW O2 HO2 SINGLE n 0.972 0.0180 0.840 0.0200 +HNW O7 HD SINGLE n 0.972 0.0180 0.846 0.0200 +HNW C7 H71C SINGLE n 1.092 0.0100 0.991 0.0199 +HNW C7 H72C SINGLE n 1.092 0.0100 0.991 0.0199 +HNW C15 H15 SINGLE n 1.085 0.0150 0.942 0.0182 +HNW C14 H14 SINGLE n 1.085 0.0150 0.943 0.0166 +HNW C1 H1 SINGLE n 1.092 0.0100 0.993 0.0195 +HNW C12 H12 SINGLE n 1.085 0.0150 0.943 0.0166 +HNW C11 H11 SINGLE n 1.085 0.0150 0.942 0.0182 loop_ _chem_comp_angle.comp_id @@ -119,75 +165,75 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HNW C6 O6 HO6 109.472 2.41 -HNW O6 C6 C5 111.299 2.09 -HNW O6 C6 H61 109.265 1.50 -HNW O6 C6 H62 109.265 1.50 -HNW C5 C6 H61 109.363 1.50 -HNW C5 C6 H62 109.363 1.50 -HNW H61 C6 H62 108.155 1.50 -HNW C6 C5 O5 106.879 1.50 -HNW C6 C5 C4 112.996 1.59 -HNW C6 C5 H5 109.269 1.50 -HNW O5 C5 C4 109.140 1.86 -HNW O5 C5 H5 109.134 1.50 -HNW C4 C5 H5 108.960 1.50 -HNW C5 O5 C1 112.137 1.50 -HNW C5 C4 O4 109.072 2.07 -HNW C5 C4 C3 110.272 1.76 -HNW C5 C4 H4 109.223 1.50 -HNW O4 C4 C3 110.101 1.97 -HNW O4 C4 H4 109.194 1.50 -HNW C3 C4 H4 109.032 1.50 -HNW C4 O4 HO4 109.564 3.00 -HNW C4 C3 O3 110.243 1.88 -HNW C4 C3 C2 110.687 1.67 -HNW C4 C3 H3 108.653 1.50 -HNW O3 C3 C2 109.587 2.09 -HNW O3 C3 H3 108.767 1.50 -HNW C2 C3 H3 108.712 1.50 -HNW C3 O3 HO3 108.895 2.41 -HNW C3 C2 O2 111.053 2.62 -HNW C3 C2 C1 109.210 1.50 -HNW C3 C2 H2 108.505 1.50 -HNW O2 C2 C1 109.900 1.63 -HNW O2 C2 H2 108.551 1.50 -HNW C1 C2 H2 109.317 1.50 -HNW C2 O2 HO2 109.126 2.06 -HNW C7 O7 HD 109.016 3.00 -HNW O7 C7 C8 109.984 1.89 -HNW O7 C7 H71C 109.175 1.50 -HNW O7 C7 H72C 109.175 1.50 -HNW C8 C7 H71C 109.370 1.50 -HNW C8 C7 H72C 109.370 1.50 -HNW H71C C7 H72C 108.291 1.50 -HNW C7 C8 C9 180.000 3.00 -HNW C8 C9 C10 177.148 2.11 -HNW C9 C10 C15 120.775 1.50 -HNW C9 C10 C11 120.775 1.50 -HNW C15 C10 C11 118.451 1.50 -HNW C10 C15 C14 121.265 1.50 -HNW C10 C15 H15 119.547 1.50 -HNW C14 C15 H15 119.188 1.50 -HNW C15 C14 C13 119.167 1.50 -HNW C15 C14 H14 120.279 1.50 -HNW C13 C14 H14 120.554 1.50 -HNW C14 C13 O1 119.658 3.00 -HNW C14 C13 C12 120.684 1.50 -HNW O1 C13 C12 119.658 3.00 -HNW C13 O1 C1 117.683 1.50 -HNW O5 C1 C2 110.721 1.50 -HNW O5 C1 O1 108.706 2.22 -HNW O5 C1 H1 109.832 2.64 -HNW C2 C1 O1 107.183 1.59 -HNW C2 C1 H1 110.801 3.00 -HNW O1 C1 H1 110.170 1.50 -HNW C13 C12 C11 119.167 1.50 -HNW C13 C12 H12 120.554 1.50 -HNW C11 C12 H12 120.279 1.50 -HNW C10 C11 C12 121.265 1.50 -HNW C10 C11 H11 119.547 1.50 -HNW C12 C11 H11 119.188 1.50 +HNW C6 O6 HO6 109.424 3.00 +HNW O6 C6 C5 111.292 3.00 +HNW O6 C6 H61 109.225 1.50 +HNW O6 C6 H62 109.225 1.50 +HNW C5 C6 H61 109.349 1.50 +HNW C5 C6 H62 109.349 1.50 +HNW H61 C6 H62 108.216 1.55 +HNW C6 C5 O5 106.815 1.61 +HNW C6 C5 C4 112.967 2.47 +HNW C6 C5 H5 109.276 1.50 +HNW O5 C5 C4 109.344 2.89 +HNW O5 C5 H5 109.163 1.50 +HNW C4 C5 H5 108.992 1.59 +HNW C5 O5 C1 111.948 1.58 +HNW C5 C4 O4 109.329 3.00 +HNW C5 C4 C3 110.197 3.00 +HNW C5 C4 H4 109.252 1.51 +HNW O4 C4 C3 110.004 3.00 +HNW O4 C4 H4 109.149 2.76 +HNW C3 C4 H4 109.132 1.52 +HNW C4 O4 HO4 109.495 3.00 +HNW C4 C3 O3 110.389 3.00 +HNW C4 C3 C2 110.841 2.58 +HNW C4 C3 H3 108.537 1.50 +HNW O3 C3 C2 109.589 3.00 +HNW O3 C3 H3 108.720 1.50 +HNW C2 C3 H3 108.640 1.50 +HNW C3 O3 HO3 109.046 3.00 +HNW C3 C2 O2 110.812 3.00 +HNW C3 C2 C1 109.399 1.69 +HNW C3 C2 H2 108.744 1.66 +HNW O2 C2 C1 109.246 3.00 +HNW O2 C2 H2 108.790 1.81 +HNW C1 C2 H2 109.224 1.56 +HNW C2 O2 HO2 109.250 3.00 +HNW C7 O7 HD 107.298 3.00 +HNW O7 C7 C8 110.212 3.00 +HNW O7 C7 H71C 109.176 1.65 +HNW O7 C7 H72C 109.176 1.65 +HNW C8 C7 H71C 109.299 1.50 +HNW C8 C7 H72C 109.299 1.50 +HNW H71C C7 H72C 107.686 1.50 +HNW C7 C8 C9 180.000 3.00 +HNW C8 C9 C10 180.000 3.00 +HNW C9 C10 C15 120.734 1.50 +HNW C9 C10 C11 120.734 1.50 +HNW C15 C10 C11 118.533 1.50 +HNW C10 C15 C14 121.102 1.50 +HNW C10 C15 H15 119.629 1.50 +HNW C14 C15 H15 119.269 1.50 +HNW C15 C14 C13 119.264 1.50 +HNW C15 C14 H14 120.236 1.50 +HNW C13 C14 H14 120.500 1.50 +HNW C14 C13 O1 119.632 3.00 +HNW C14 C13 C12 120.735 1.50 +HNW O1 C13 C12 119.632 3.00 +HNW C13 O1 C1 117.796 1.50 +HNW O5 C1 C2 110.612 2.50 +HNW O5 C1 O1 108.976 3.00 +HNW O5 C1 H1 109.940 3.00 +HNW C2 C1 O1 107.095 1.68 +HNW C2 C1 H1 110.448 3.00 +HNW O1 C1 H1 110.021 1.50 +HNW C13 C12 C11 119.264 1.50 +HNW C13 C12 H12 120.500 1.50 +HNW C11 C12 H12 120.236 1.50 +HNW C10 C11 C12 121.102 1.50 +HNW C10 C11 H11 119.629 1.50 +HNW C12 C11 H11 119.269 1.50 loop_ _chem_comp_tor.comp_id @@ -199,71 +245,65 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HNW nu0 C5 O5 C1 C2 -62.419 10.0 3 -HNW nu1 O5 C1 C2 C3 56.292 10.0 3 -HNW nu2 C1 C2 C3 C4 -51.258 10.0 3 -HNW nu3 C2 C3 C4 C5 51.486 10.0 3 -HNW nu4 C3 C4 C5 O5 -56.757 10.0 3 -HNW nu5 C4 C5 O5 C1 62.479 10.0 3 -HNW const_sp2_sp2_1 C11 C10 C15 C14 0.000 5.0 2 -HNW const_sp2_sp2_2 C11 C10 C15 H15 180.000 5.0 2 -HNW const_sp2_sp2_3 C9 C10 C15 C14 180.000 5.0 2 -HNW const_sp2_sp2_4 C9 C10 C15 H15 0.000 5.0 2 -HNW const_sp2_sp2_5 C13 C14 C15 C10 0.000 5.0 2 -HNW const_sp2_sp2_6 C13 C14 C15 H15 180.000 5.0 2 -HNW const_sp2_sp2_7 H14 C14 C15 C10 180.000 5.0 2 -HNW const_sp2_sp2_8 H14 C14 C15 H15 0.000 5.0 2 -HNW const_sp2_sp2_9 C12 C13 C14 C15 0.000 5.0 2 -HNW const_10 C12 C13 C14 H14 180.000 10.0 2 -HNW const_11 O1 C13 C14 C15 180.000 10.0 2 -HNW const_12 O1 C13 C14 H14 0.000 10.0 2 -HNW const_13 C11 C12 C13 C14 0.000 10.0 2 -HNW const_14 C11 C12 C13 O1 180.000 10.0 2 -HNW const_15 H12 C12 C13 C14 180.000 10.0 2 -HNW const_16 H12 C12 C13 O1 0.000 10.0 2 -HNW const_17 C10 C11 C12 C13 0.000 10.0 2 -HNW const_18 C10 C11 C12 H12 180.000 10.0 2 -HNW const_19 H11 C11 C12 C13 180.000 10.0 2 -HNW const_20 H11 C11 C12 H12 0.000 10.0 2 -HNW sp3_sp3_34 C5 C6 O6 HO6 180.000 10.0 3 -HNW sp3_sp3_35 H61 C6 O6 HO6 60.000 10.0 3 -HNW sp3_sp3_36 H62 C6 O6 HO6 -60.000 10.0 3 -HNW sp3_sp3_37 O5 C5 C6 O6 180.000 10.0 3 -HNW sp3_sp3_38 O5 C5 C6 H61 -60.000 10.0 3 -HNW sp3_sp3_39 O5 C5 C6 H62 60.000 10.0 3 -HNW sp3_sp3_40 C4 C5 C6 O6 60.000 10.0 3 -HNW sp3_sp3_41 C4 C5 C6 H61 180.000 10.0 3 -HNW sp3_sp3_42 C4 C5 C6 H62 -60.000 10.0 3 -HNW sp3_sp3_43 H5 C5 C6 O6 -60.000 10.0 3 -HNW sp3_sp3_44 H5 C5 C6 H61 60.000 10.0 3 -HNW sp3_sp3_45 H5 C5 C6 H62 180.000 10.0 3 -HNW sp3_sp3_55 C5 C4 O4 HO4 180.000 10.0 3 -HNW sp3_sp3_56 C3 C4 O4 HO4 60.000 10.0 3 -HNW sp3_sp3_57 H4 C4 O4 HO4 -60.000 10.0 3 -HNW sp3_sp3_58 C4 C3 O3 HO3 180.000 10.0 3 -HNW sp3_sp3_59 C2 C3 O3 HO3 60.000 10.0 3 -HNW sp3_sp3_60 H3 C3 O3 HO3 -60.000 10.0 3 -HNW sp3_sp3_61 C3 C2 O2 HO2 180.000 10.0 3 -HNW sp3_sp3_62 C1 C2 O2 HO2 60.000 10.0 3 -HNW sp3_sp3_63 H2 C2 O2 HO2 -60.000 10.0 3 -HNW sp3_sp3_64 C8 C7 O7 HD 180.000 10.0 3 -HNW sp3_sp3_65 H71C C7 O7 HD 60.000 10.0 3 -HNW sp3_sp3_66 H72C C7 O7 HD -60.000 10.0 3 -HNW sp3_sp3_67 C9 C8 C7 O7 180.000 10.0 3 -HNW sp3_sp3_68 C9 C8 C7 H71C -60.000 10.0 3 -HNW sp3_sp3_69 C9 C8 C7 H72C 60.000 10.0 3 -HNW other_tor_1 C7 C8 C9 C10 180.000 10.0 1 -HNW other_tor_2 C8 C9 C10 C15 90.000 10.0 1 -HNW other_tor_3 C8 C9 C10 C11 -90.000 10.0 1 -HNW const_21 C15 C10 C11 C12 0.000 10.0 2 -HNW const_22 C15 C10 C11 H11 180.000 10.0 2 -HNW const_23 C9 C10 C11 C12 180.000 10.0 2 -HNW const_24 C9 C10 C11 H11 0.000 10.0 2 -HNW sp2_sp2_1 C14 C13 O1 C1 180.000 5.0 2 -HNW sp2_sp2_2 C12 C13 O1 C1 0.000 5.0 2 -HNW sp3_sp3_70 O5 C1 O1 C13 180.000 10.0 3 -HNW sp3_sp3_71 C2 C1 O1 C13 -60.000 10.0 3 -HNW sp3_sp3_72 H1 C1 O1 C13 60.000 10.0 3 +HNW nu0 C5 O5 C1 C2 -62.419 10.0 3 +HNW nu1 O5 C1 C2 C3 56.292 10.0 3 +HNW nu2 C1 C2 C3 C4 -51.258 10.0 3 +HNW nu3 C2 C3 C4 C5 51.486 10.0 3 +HNW nu4 C3 C4 C5 O5 -56.757 10.0 3 +HNW nu5 C4 C5 O5 C1 62.479 10.0 3 +HNW const_0 C11 C10 C15 C14 0.000 0.0 1 +HNW const_1 C11 C10 C15 H15 180.000 0.0 1 +HNW const_2 C9 C10 C15 C14 180.000 0.0 1 +HNW const_3 C9 C10 C15 H15 0.000 0.0 1 +HNW const_4 C13 C14 C15 C10 0.000 0.0 1 +HNW const_5 C13 C14 C15 H15 180.000 0.0 1 +HNW const_6 H14 C14 C15 C10 180.000 0.0 1 +HNW const_7 H14 C14 C15 H15 0.000 0.0 1 +HNW const_8 C12 C13 C14 C15 0.000 0.0 1 +HNW const_9 C12 C13 C14 H14 180.000 0.0 1 +HNW const_10 O1 C13 C14 C15 180.000 0.0 1 +HNW const_11 O1 C13 C14 H14 0.000 0.0 1 +HNW const_12 C11 C12 C13 C14 0.000 0.0 1 +HNW const_13 C11 C12 C13 O1 180.000 0.0 1 +HNW const_14 H12 C12 C13 C14 180.000 0.0 1 +HNW const_15 H12 C12 C13 O1 0.000 0.0 1 +HNW const_16 C10 C11 C12 C13 0.000 0.0 1 +HNW const_17 C10 C11 C12 H12 180.000 0.0 1 +HNW const_18 H11 C11 C12 C13 180.000 0.0 1 +HNW const_19 H11 C11 C12 H12 0.000 0.0 1 +HNW sp3_sp3_1 C5 C6 O6 HO6 180.000 10.0 3 +HNW sp3_sp3_2 H61 C6 O6 HO6 60.000 10.0 3 +HNW sp3_sp3_3 H62 C6 O6 HO6 -60.000 10.0 3 +HNW sp3_sp3_4 O5 C5 C6 O6 180.000 10.0 3 +HNW sp3_sp3_5 O5 C5 C6 H61 -60.000 10.0 3 +HNW sp3_sp3_6 O5 C5 C6 H62 60.000 10.0 3 +HNW sp3_sp3_7 C4 C5 C6 O6 60.000 10.0 3 +HNW sp3_sp3_8 C4 C5 C6 H61 180.000 10.0 3 +HNW sp3_sp3_9 C4 C5 C6 H62 -60.000 10.0 3 +HNW sp3_sp3_10 H5 C5 C6 O6 -60.000 10.0 3 +HNW sp3_sp3_11 H5 C5 C6 H61 60.000 10.0 3 +HNW sp3_sp3_12 H5 C5 C6 H62 180.000 10.0 3 +HNW sp3_sp3_13 C5 C4 O4 HO4 180.000 10.0 3 +HNW sp3_sp3_14 C3 C4 O4 HO4 60.000 10.0 3 +HNW sp3_sp3_15 H4 C4 O4 HO4 -60.000 10.0 3 +HNW sp3_sp3_16 C4 C3 O3 HO3 180.000 10.0 3 +HNW sp3_sp3_17 C2 C3 O3 HO3 60.000 10.0 3 +HNW sp3_sp3_18 H3 C3 O3 HO3 -60.000 10.0 3 +HNW sp3_sp3_19 C3 C2 O2 HO2 180.000 10.0 3 +HNW sp3_sp3_20 C1 C2 O2 HO2 60.000 10.0 3 +HNW sp3_sp3_21 H2 C2 O2 HO2 -60.000 10.0 3 +HNW sp3_sp3_22 C8 C7 O7 HD 180.000 10.0 3 +HNW sp3_sp3_23 H71C C7 O7 HD 60.000 10.0 3 +HNW sp3_sp3_24 H72C C7 O7 HD -60.000 10.0 3 +HNW const_20 C15 C10 C11 C12 0.000 0.0 1 +HNW const_21 C15 C10 C11 H11 180.000 0.0 1 +HNW const_22 C9 C10 C11 C12 180.000 0.0 1 +HNW const_23 C9 C10 C11 H11 0.000 0.0 1 +HNW sp2_sp2_1 C14 C13 O1 C1 180.000 5.0 2 +HNW sp2_sp2_2 C12 C13 O1 C1 0.000 5.0 2 +HNW sp2_sp3_1 O5 C1 O1 C13 180.000 20.0 3 +HNW sp2_sp3_2 C2 C1 O1 C13 -60.000 20.0 3 +HNW sp2_sp3_3 H1 C1 O1 C13 60.000 20.0 3 loop_ _chem_comp_chir.comp_id @@ -290,12 +330,30 @@ HNW plan-1 C12 0.020 HNW plan-1 C13 0.020 HNW plan-1 C14 0.020 HNW plan-1 C15 0.020 -HNW plan-1 C9 0.020 +HNW plan-1 C9 0.020 HNW plan-1 H11 0.020 HNW plan-1 H12 0.020 HNW plan-1 H14 0.020 HNW plan-1 H15 0.020 -HNW plan-1 O1 0.020 +HNW plan-1 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HNW ring-1 C10 YES +HNW ring-1 C15 YES +HNW ring-1 C14 YES +HNW ring-1 C13 YES +HNW ring-1 C12 YES +HNW ring-1 C11 YES +HNW ring-2 C5 NO +HNW ring-2 O5 NO +HNW ring-2 C4 NO +HNW ring-2 C3 NO +HNW ring-2 C2 NO +HNW ring-2 C1 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -303,20 +361,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -HNW SMILES ACDLabs 12.01 O(c1ccc(C#CCO)cc1)C2OC(C(O)C(O)C2O)CO -HNW InChI InChI 1.03 InChI=1S/C15H18O7/c16-7-1-2-9-3-5-10(6-4-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h3-6,11-20H,7-8H2/t11-,12-,13+,14+,15+/m1/s1 -HNW InChIKey InChI 1.03 GNTPQQUJBAFHOR-MRLBHPIUSA-N -HNW SMILES_CANONICAL CACTVS 3.385 OCC#Cc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 -HNW SMILES CACTVS 3.385 OCC#Cc1ccc(O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc1 -HNW SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cc(ccc1C#CCO)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O -HNW SMILES "OpenEye OEToolkits" 1.9.2 c1cc(ccc1C#CCO)OC2C(C(C(C(O2)CO)O)O)O +HNW SMILES ACDLabs 12.01 "O(c1ccc(C#CCO)cc1)C2OC(C(O)C(O)C2O)CO" +HNW InChI InChI 1.03 "InChI=1S/C15H18O7/c16-7-1-2-9-3-5-10(6-4-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h3-6,11-20H,7-8H2/t11-,12-,13+,14+,15+/m1/s1" +HNW InChIKey InChI 1.03 GNTPQQUJBAFHOR-MRLBHPIUSA-N +HNW SMILES_CANONICAL CACTVS 3.385 "OCC#Cc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1" +HNW SMILES CACTVS 3.385 "OCC#Cc1ccc(O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc1" +HNW SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C#CCO)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O" +HNW SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C#CCO)OC2C(C(C(C(O2)CO)O)O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HNW acedrg 243 "dictionary generator" -HNW acedrg_database 11 "data source" -HNW rdkit 2017.03.2 "Chemoinformatics tool" -HNW refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HNW acedrg 326 "dictionary generator" +HNW acedrg_database 12 "data source" +HNW rdkit 2023.03.3 "Chemoinformatics tool" +HNW servalcat 0.4.120 'optimization tool' diff --git a/h/HO4.cif b/h/HO4.cif index a7d718eeb..e514319ae 100644 --- a/h/HO4.cif +++ b/h/HO4.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,101 +7,143 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HO4 HO4 5-ethynyl-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine NON-POLYMER 35 21 . -# +HO4 HO4 "5-ethynyl-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine" NON-POLYMER 35 21 . + data_comp_HO4 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HO4 C11 C CSP 0 16.469 23.279 14.941 -HO4 C10 C CSP 0 16.898 22.221 15.244 -HO4 C7 C CR5 0 17.456 20.973 15.631 -HO4 C8 C CR15 0 18.798 20.683 15.762 -HO4 C5 C CR56 0 16.739 19.773 15.961 -HO4 C6 C CR6 0 15.380 19.374 16.032 -HO4 N6 N NH2 0 14.364 20.200 15.753 -HO4 N1 N NRD6 0 15.084 18.108 16.396 -HO4 C2 C CR16 0 16.106 17.284 16.675 -HO4 N3 N NRD6 0 17.415 17.531 16.646 -HO4 C4 C CR56 0 17.697 18.801 16.281 -HO4 N9 N NT 0 18.946 19.363 16.162 -HO4 "C1'" C CH1 0 20.214 18.668 16.407 -HO4 "O4'" O O2 0 21.135 19.586 16.962 -HO4 "C4'" C CH1 0 22.452 19.387 16.385 -HO4 "C5'" C CH2 0 22.837 20.615 15.593 -HO4 "O5'" O OH1 0 23.090 21.722 16.448 -HO4 "C3'" C CH1 0 22.340 18.101 15.556 -HO4 "O3'" O OH1 0 22.670 16.961 16.339 -HO4 "C2'" C CH1 0 20.866 18.118 15.140 -HO4 "O2'" O OH1 0 20.365 16.840 14.813 -HO4 H1 H H 0 16.129 24.132 14.709 -HO4 H2 H H 0 19.518 21.270 15.615 -HO4 H3 H H 0 13.710 19.926 15.235 -HO4 H4 H H 0 14.356 21.010 16.089 -HO4 H5 H H 0 15.863 16.406 16.926 -HO4 H6 H H 0 20.065 17.921 17.043 -HO4 H7 H H 0 23.101 19.255 17.109 -HO4 H8 H H 0 22.112 20.843 14.974 -HO4 H9 H H 0 23.642 20.423 15.067 -HO4 H10 H H 0 23.269 22.402 15.973 -HO4 H11 H H 0 22.926 18.153 14.757 -HO4 H12 H H 0 23.514 16.868 16.343 -HO4 H13 H H 0 20.728 18.744 14.380 -HO4 H14 H H 0 19.541 16.907 14.617 +HO4 C11 C11 C CSP 0 16.397 23.315 15.379 +HO4 C10 C10 C CSP 0 16.853 22.255 15.576 +HO4 C7 C7 C CR5 0 17.411 20.961 15.817 +HO4 C8 C8 C CR15 0 18.750 20.705 15.969 +HO4 C5 C5 C CR56 0 16.724 19.707 15.944 +HO4 C6 C6 C CR6 0 15.381 19.252 15.894 +HO4 N6 N6 N NH2 0 14.335 20.064 15.682 +HO4 N1 N1 N N20 0 15.131 17.939 16.067 +HO4 C2 C2 C CR16 0 16.174 17.128 16.278 +HO4 N3 N3 N N20 0 17.467 17.426 16.346 +HO4 C4 C4 C CR56 0 17.702 18.742 16.172 +HO4 N9 N9 N NH0 0 18.930 19.356 16.189 +HO4 "C1'" C1' C CH1 0 20.198 18.689 16.394 +HO4 "O4'" O4' O O2 0 21.129 19.579 17.010 +HO4 "C4'" C4' C CH1 0 22.469 19.363 16.516 +HO4 "C5'" C5' C CH2 0 23.025 20.682 16.019 +HO4 "O5'" O5' O OH1 0 23.074 21.643 17.060 +HO4 "C3'" C3' C CH1 0 22.354 18.227 15.483 +HO4 "O3'" O3' O OH1 0 22.778 16.986 16.042 +HO4 "C2'" C2' C CH1 0 20.862 18.214 15.110 +HO4 "O2'" O2' O OH1 0 20.403 16.928 14.744 +HO4 H1 H1 H H 0 16.038 24.151 15.225 +HO4 H2 H2 H H 0 19.435 21.351 15.933 +HO4 H3 H3 H H 0 13.518 19.736 15.660 +HO4 H4 H4 H H 0 14.451 20.925 15.563 +HO4 H5 H5 H H 0 15.960 16.214 16.395 +HO4 H6 H6 H H 0 20.060 17.909 16.995 +HO4 H7 H7 H H 0 23.035 19.047 17.265 +HO4 H8 H8 H H 0 22.461 21.022 15.293 +HO4 H9 H9 H H 0 23.928 20.544 15.665 +HO4 H10 H10 H H 0 23.386 22.367 16.753 +HO4 H11 H11 H H 0 22.898 18.423 14.676 +HO4 H12 H12 H H 0 23.616 16.956 16.104 +HO4 H13 H13 H H 0 20.686 18.865 14.383 +HO4 H14 H14 H H 0 19.635 16.972 14.401 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HO4 C11 C(CC[5a])(H) +HO4 C10 C(C[5a]C[5a,6a]C[5a])(CH) +HO4 C7 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC){1|C<4>,1|N<3>,2|N<2>} +HO4 C8 C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +HO4 C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]N){1|C<3>,1|C<4>,1|H<1>} +HO4 C6 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NHH){1|C<2>,1|C<3>,1|H<1>,1|N<2>,1|N<3>} +HO4 N6 N(C[6a]C[5a,6a]N[6a])(H)2 +HO4 N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){2|C<3>} +HO4 C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +HO4 N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,3|C<3>} +HO4 C4 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<2>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +HO4 N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H){1|C<2>,1|H<1>,1|O<2>,2|C<3>,2|C<4>} +HO4 "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>,3|H<1>} +HO4 "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +HO4 "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +HO4 "C5'" C(C[5]C[5]O[5]H)(OH)(H)2 +HO4 "O5'" O(CC[5]HH)(H) +HO4 "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +HO4 "O3'" O(C[5]C[5]2H)(H) +HO4 "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +HO4 "O2'" O(C[5]C[5]2H)(H) +HO4 H1 H(CC) +HO4 H2 H(C[5a]C[5a]N[5a]) +HO4 H3 H(NC[6a]H) +HO4 H4 H(NC[6a]H) +HO4 H5 H(C[6a]N[6a]2) +HO4 H6 H(C[5]N[5a]C[5]O[5]) +HO4 H7 H(C[5]C[5]O[5]C) +HO4 H8 H(CC[5]HO) +HO4 H9 H(CC[5]HO) +HO4 H10 H(OC) +HO4 H11 H(C[5]C[5]2O) +HO4 H12 H(OC[5]) +HO4 H13 H(C[5]C[5]2O) +HO4 H14 H(OC[5]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HO4 C11 C10 TRIPLE n 1.181 0.0200 1.181 0.0200 -HO4 "C2'" "O2'" SINGLE n 1.411 0.0100 1.411 0.0100 -HO4 C10 C7 SINGLE n 1.421 0.0102 1.421 0.0102 -HO4 "C3'" "C2'" SINGLE n 1.531 0.0100 1.531 0.0100 -HO4 "C1'" "C2'" SINGLE n 1.527 0.0100 1.527 0.0100 -HO4 C7 C8 DOUBLE y 1.379 0.0200 1.379 0.0200 -HO4 C7 C5 SINGLE y 1.438 0.0100 1.438 0.0100 -HO4 C8 N9 SINGLE y 1.376 0.0200 1.376 0.0200 -HO4 "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 -HO4 "C4'" "C3'" SINGLE n 1.535 0.0100 1.535 0.0100 -HO4 C6 N6 SINGLE n 1.339 0.0100 1.339 0.0100 -HO4 C5 C6 DOUBLE y 1.415 0.0101 1.415 0.0101 -HO4 C5 C4 SINGLE y 1.397 0.0119 1.397 0.0119 -HO4 N9 "C1'" SINGLE n 1.458 0.0200 1.458 0.0200 -HO4 C4 N9 SINGLE y 1.372 0.0100 1.372 0.0100 -HO4 "C1'" "O4'" SINGLE n 1.412 0.0100 1.412 0.0100 -HO4 C6 N1 SINGLE y 1.347 0.0100 1.347 0.0100 -HO4 N3 C4 DOUBLE y 1.346 0.0100 1.346 0.0100 -HO4 "C4'" "C5'" SINGLE n 1.511 0.0177 1.511 0.0177 -HO4 "O4'" "C4'" SINGLE n 1.451 0.0100 1.451 0.0100 -HO4 "C5'" "O5'" SINGLE n 1.421 0.0131 1.421 0.0131 -HO4 N1 C2 DOUBLE y 1.339 0.0100 1.339 0.0100 -HO4 C2 N3 SINGLE y 1.329 0.0100 1.329 0.0100 -HO4 C11 H1 SINGLE n 1.048 0.0100 0.944 0.0200 -HO4 C8 H2 SINGLE n 1.082 0.0130 0.941 0.0142 -HO4 N6 H3 SINGLE n 1.016 0.0100 0.877 0.0200 -HO4 N6 H4 SINGLE n 1.016 0.0100 0.877 0.0200 -HO4 C2 H5 SINGLE n 1.082 0.0130 0.945 0.0200 -HO4 "C1'" H6 SINGLE n 1.089 0.0100 0.993 0.0200 -HO4 "C4'" H7 SINGLE n 1.089 0.0100 0.981 0.0200 -HO4 "C5'" H8 SINGLE n 1.089 0.0100 0.981 0.0200 -HO4 "C5'" H9 SINGLE n 1.089 0.0100 0.981 0.0200 -HO4 "O5'" H10 SINGLE n 0.970 0.0120 0.848 0.0200 -HO4 "C3'" H11 SINGLE n 1.089 0.0100 0.992 0.0200 -HO4 "O3'" H12 SINGLE n 0.970 0.0120 0.849 0.0200 -HO4 "C2'" H13 SINGLE n 1.089 0.0100 0.994 0.0200 -HO4 "O2'" H14 SINGLE n 0.970 0.0120 0.849 0.0200 +HO4 C11 C10 TRIPLE n 1.170 0.0102 1.170 0.0102 +HO4 "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 +HO4 C10 C7 SINGLE n 1.430 0.0100 1.430 0.0100 +HO4 "C3'" "C2'" SINGLE n 1.532 0.0103 1.532 0.0103 +HO4 "C1'" "C2'" SINGLE n 1.519 0.0100 1.519 0.0100 +HO4 C7 C8 DOUBLE y 1.376 0.0154 1.376 0.0154 +HO4 C7 C5 SINGLE y 1.436 0.0100 1.436 0.0100 +HO4 C8 N9 SINGLE y 1.377 0.0100 1.377 0.0100 +HO4 "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 +HO4 "C4'" "C3'" SINGLE n 1.532 0.0100 1.532 0.0100 +HO4 C6 N6 SINGLE n 1.339 0.0104 1.339 0.0104 +HO4 C5 C6 DOUBLE y 1.416 0.0115 1.416 0.0115 +HO4 C5 C4 SINGLE y 1.390 0.0100 1.390 0.0100 +HO4 N9 "C1'" SINGLE n 1.445 0.0100 1.445 0.0100 +HO4 C4 N9 SINGLE y 1.370 0.0100 1.370 0.0100 +HO4 "C1'" "O4'" SINGLE n 1.428 0.0100 1.428 0.0100 +HO4 C6 N1 SINGLE y 1.348 0.0100 1.348 0.0100 +HO4 N3 C4 DOUBLE y 1.347 0.0100 1.347 0.0100 +HO4 "C4'" "C5'" SINGLE n 1.511 0.0100 1.511 0.0100 +HO4 "O4'" "C4'" SINGLE n 1.444 0.0100 1.444 0.0100 +HO4 "C5'" "O5'" SINGLE n 1.418 0.0110 1.418 0.0110 +HO4 N1 C2 DOUBLE y 1.339 0.0100 1.339 0.0100 +HO4 C2 N3 SINGLE y 1.329 0.0100 1.329 0.0100 +HO4 C11 H1 SINGLE n 1.044 0.0220 0.923 0.0200 +HO4 C8 H2 SINGLE n 1.085 0.0150 0.942 0.0157 +HO4 N6 H3 SINGLE n 1.013 0.0120 0.880 0.0200 +HO4 N6 H4 SINGLE n 1.013 0.0120 0.880 0.0200 +HO4 C2 H5 SINGLE n 1.085 0.0150 0.946 0.0200 +HO4 "C1'" H6 SINGLE n 1.092 0.0100 0.994 0.0114 +HO4 "C4'" H7 SINGLE n 1.092 0.0100 0.990 0.0200 +HO4 "C5'" H8 SINGLE n 1.092 0.0100 0.979 0.0200 +HO4 "C5'" H9 SINGLE n 1.092 0.0100 0.979 0.0200 +HO4 "O5'" H10 SINGLE n 0.972 0.0180 0.846 0.0200 +HO4 "C3'" H11 SINGLE n 1.092 0.0100 0.991 0.0200 +HO4 "O3'" H12 SINGLE n 0.972 0.0180 0.839 0.0200 +HO4 "C2'" H13 SINGLE n 1.092 0.0100 0.991 0.0200 +HO4 "O2'" H14 SINGLE n 0.972 0.0180 0.839 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -110,68 +151,69 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HO4 C10 C11 H1 180.000 3.00 -HO4 C11 C10 C7 177.524 1.50 -HO4 C10 C7 C8 126.401 1.89 -HO4 C10 C7 C5 126.964 3.00 -HO4 C8 C7 C5 106.635 1.50 -HO4 C7 C8 N9 108.010 2.05 -HO4 C7 C8 H2 127.226 1.50 -HO4 N9 C8 H2 124.765 2.19 -HO4 C7 C5 C6 136.292 2.28 -HO4 C7 C5 C4 107.082 1.50 -HO4 C6 C5 C4 116.626 1.50 -HO4 N6 C6 C5 122.913 1.50 -HO4 N6 C6 N1 117.906 1.50 -HO4 C5 C6 N1 119.181 1.50 -HO4 C6 N6 H3 119.737 1.50 -HO4 C6 N6 H4 119.737 1.50 -HO4 H3 N6 H4 120.527 1.88 -HO4 C6 N1 C2 118.047 1.50 -HO4 N1 C2 N3 129.276 1.50 -HO4 N1 C2 H5 115.341 1.50 -HO4 N3 C2 H5 115.383 1.50 -HO4 C4 N3 C2 111.930 1.50 -HO4 C5 C4 N9 108.441 1.69 -HO4 C5 C4 N3 124.940 1.50 -HO4 N9 C4 N3 126.619 1.50 -HO4 C8 N9 "C1'" 126.078 2.46 -HO4 C8 N9 C4 107.594 1.50 -HO4 "C1'" N9 C4 125.158 1.54 -HO4 "C2'" "C1'" N9 113.752 2.20 -HO4 "C2'" "C1'" "O4'" 106.047 1.50 -HO4 "C2'" "C1'" H6 109.015 1.50 -HO4 N9 "C1'" "O4'" 108.167 1.51 -HO4 N9 "C1'" H6 109.246 1.50 -HO4 "O4'" "C1'" H6 109.807 1.50 -HO4 "C1'" "O4'" "C4'" 109.903 1.50 -HO4 "C3'" "C4'" "C5'" 114.598 1.97 -HO4 "C3'" "C4'" "O4'" 105.388 1.50 -HO4 "C3'" "C4'" H7 109.363 1.86 -HO4 "C5'" "C4'" "O4'" 109.170 1.50 -HO4 "C5'" "C4'" H7 109.037 1.87 -HO4 "O4'" "C4'" H7 108.947 1.50 -HO4 "C4'" "C5'" "O5'" 111.279 1.98 -HO4 "C4'" "C5'" H8 109.326 2.00 -HO4 "C4'" "C5'" H9 109.326 2.00 -HO4 "O5'" "C5'" H8 109.280 1.50 -HO4 "O5'" "C5'" H9 109.280 1.50 -HO4 H8 "C5'" H9 108.248 2.26 -HO4 "C5'" "O5'" H10 109.007 3.00 -HO4 "C2'" "C3'" "O3'" 111.581 2.83 -HO4 "C2'" "C3'" "C4'" 102.602 1.50 -HO4 "C2'" "C3'" H11 110.504 1.75 -HO4 "O3'" "C3'" "C4'" 111.281 2.46 -HO4 "O3'" "C3'" H11 110.380 1.67 -HO4 "C4'" "C3'" H11 110.452 2.54 -HO4 "C3'" "O3'" H12 108.744 3.00 -HO4 "O2'" "C2'" "C3'" 112.782 2.45 -HO4 "O2'" "C2'" "C1'" 111.715 2.69 -HO4 "O2'" "C2'" H13 110.448 1.97 -HO4 "C3'" "C2'" "C1'" 101.239 1.50 -HO4 "C3'" "C2'" H13 110.596 1.51 -HO4 "C1'" "C2'" H13 110.636 1.70 -HO4 "C2'" "O2'" H14 109.103 2.13 +HO4 C10 C11 H1 180.000 3.00 +HO4 C11 C10 C7 180.000 3.00 +HO4 C10 C7 C8 126.173 3.00 +HO4 C10 C7 C5 126.149 3.00 +HO4 C8 C7 C5 107.678 1.50 +HO4 C7 C8 N9 108.840 1.50 +HO4 C7 C8 H2 125.483 1.50 +HO4 N9 C8 H2 125.678 1.50 +HO4 C7 C5 C6 136.191 3.00 +HO4 C7 C5 C4 107.133 1.51 +HO4 C6 C5 C4 116.676 1.50 +HO4 N6 C6 C5 122.732 1.50 +HO4 N6 C6 N1 118.028 1.50 +HO4 C5 C6 N1 119.240 1.50 +HO4 C6 N6 H3 119.917 3.00 +HO4 C6 N6 H4 119.917 3.00 +HO4 H3 N6 H4 120.166 3.00 +HO4 C6 N1 C2 118.015 1.50 +HO4 N1 C2 N3 129.146 1.50 +HO4 N1 C2 H5 115.395 1.50 +HO4 N3 C2 H5 115.459 1.50 +HO4 C4 N3 C2 111.889 1.50 +HO4 C5 C4 N9 108.175 1.50 +HO4 C5 C4 N3 125.033 1.50 +HO4 N9 C4 N3 126.792 1.50 +HO4 C8 N9 "C1'" 126.068 1.50 +HO4 C8 N9 C4 108.175 1.50 +HO4 "C1'" N9 C4 125.757 1.50 +HO4 "C2'" "C1'" N9 114.357 1.50 +HO4 "C2'" "C1'" "O4'" 106.114 1.65 +HO4 "C2'" "C1'" H6 109.222 1.50 +HO4 N9 "C1'" "O4'" 109.847 1.50 +HO4 N9 "C1'" H6 109.269 1.50 +HO4 "O4'" "C1'" H6 109.833 2.53 +HO4 "C1'" "O4'" "C4'" 109.502 2.85 +HO4 "C3'" "C4'" "C5'" 114.808 2.08 +HO4 "C3'" "C4'" "O4'" 105.318 1.50 +HO4 "C3'" "C4'" H7 109.322 2.54 +HO4 "C5'" "C4'" "O4'" 109.116 1.52 +HO4 "C5'" "C4'" H7 108.980 1.50 +HO4 "O4'" "C4'" H7 109.120 1.50 +HO4 "C4'" "C5'" "O5'" 111.425 3.00 +HO4 "C4'" "C5'" H8 109.295 2.17 +HO4 "C4'" "C5'" H9 109.295 2.17 +HO4 "O5'" "C5'" H8 109.289 1.50 +HO4 "O5'" "C5'" H9 109.289 1.50 +HO4 H8 "C5'" H9 108.243 3.00 +HO4 "C5'" "O5'" H10 109.004 3.00 +HO4 "C2'" "C3'" "O3'" 111.671 3.00 +HO4 "C2'" "C3'" "C4'" 102.593 1.50 +HO4 "C2'" "C3'" H11 110.454 1.85 +HO4 "O3'" "C3'" "C4'" 110.713 3.00 +HO4 "O3'" "C3'" H11 110.541 2.08 +HO4 "C4'" "C3'" H11 110.577 3.00 +HO4 "C3'" "O3'" H12 109.389 3.00 +HO4 "O2'" "C2'" "C3'" 112.677 3.00 +HO4 "O2'" "C2'" "C1'" 110.814 3.00 +HO4 "O2'" "C2'" H13 110.904 1.50 +HO4 "C3'" "C2'" "C1'" 101.406 1.50 +HO4 "C3'" "C2'" H13 110.788 1.91 +HO4 "C1'" "C2'" H13 110.342 1.91 +HO4 "C2'" "O2'" H14 109.217 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -182,29 +224,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HO4 other_tor_1 C7 C10 C11 H1 180.000 10.0 1 -HO4 const_21 C5 C4 N9 C8 0.000 10.0 2 -HO4 sp2_sp3_1 C8 N9 "C1'" "C2'" 150.000 10.0 6 -HO4 sp3_sp3_37 "C2'" "C1'" "O4'" "C4'" 180.000 10.0 3 -HO4 sp3_sp3_5 N9 "C1'" "C2'" "O2'" 60.000 10.0 3 -HO4 sp3_sp3_29 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 -HO4 sp3_sp3_40 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 -HO4 sp3_sp3_23 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 -HO4 sp3_sp3_49 "C4'" "C5'" "O5'" H10 180.000 10.0 3 -HO4 sp3_sp3_34 "C2'" "C3'" "O3'" H12 180.000 10.0 3 -HO4 sp3_sp3_14 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 -HO4 sp3_sp3_31 "C3'" "C2'" "O2'" H14 180.000 10.0 3 -HO4 other_tor_2 C11 C10 C7 C8 90.000 10.0 1 -HO4 const_15 C10 C7 C8 N9 180.000 10.0 2 -HO4 const_32 C6 C5 C7 C10 0.000 10.0 2 -HO4 const_18 C7 C8 N9 "C1'" 180.000 10.0 2 -HO4 const_25 N9 C4 C5 C7 0.000 10.0 2 -HO4 const_sp2_sp2_4 C7 C5 C6 N6 0.000 5.0 2 -HO4 sp2_sp2_1 C5 C6 N6 H3 180.000 5.0 2 -HO4 const_sp2_sp2_6 N6 C6 N1 C2 180.000 5.0 2 -HO4 const_sp2_sp2_7 N3 C2 N1 C6 0.000 5.0 2 -HO4 const_sp2_sp2_9 N1 C2 N3 C4 0.000 5.0 2 -HO4 const_11 C5 C4 N3 C2 0.000 10.0 2 +HO4 const_0 C5 C4 N9 C8 0.000 0.0 1 +HO4 sp2_sp3_1 C8 N9 "C1'" "C2'" 150.000 20.0 6 +HO4 sp3_sp3_1 "C2'" "C1'" "O4'" "C4'" 180.000 10.0 3 +HO4 sp3_sp3_2 N9 "C1'" "C2'" "O2'" 60.000 10.0 3 +HO4 sp3_sp3_3 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 +HO4 sp3_sp3_4 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +HO4 sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +HO4 sp3_sp3_6 "C4'" "C5'" "O5'" H10 180.000 10.0 3 +HO4 sp3_sp3_7 "C2'" "C3'" "O3'" H12 180.000 10.0 3 +HO4 sp3_sp3_8 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +HO4 sp3_sp3_9 "C3'" "C2'" "O2'" H14 180.000 10.0 3 +HO4 const_1 C10 C7 C8 N9 180.000 0.0 1 +HO4 const_2 C6 C5 C7 C10 0.000 0.0 1 +HO4 const_3 C7 C8 N9 "C1'" 180.000 0.0 1 +HO4 const_4 N9 C4 C5 C7 0.000 0.0 1 +HO4 const_5 C7 C5 C6 N6 0.000 0.0 1 +HO4 sp2_sp2_1 C5 C6 N6 H3 180.000 5.0 2 +HO4 const_6 N6 C6 N1 C2 180.000 0.0 1 +HO4 const_7 N3 C2 N1 C6 0.000 0.0 1 +HO4 const_8 N1 C2 N3 C4 0.000 0.0 1 +HO4 const_9 C5 C4 N3 C2 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -213,52 +254,83 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -HO4 chir_1 "C1'" "O4'" N9 "C2'" negative -HO4 chir_2 "C4'" "O4'" "C3'" "C5'" negative -HO4 chir_3 "C3'" "O3'" "C4'" "C2'" positive -HO4 chir_4 "C2'" "O2'" "C1'" "C3'" negative +HO4 chir_1 "C1'" "O4'" N9 "C2'" negative +HO4 chir_2 "C4'" "O4'" "C3'" "C5'" negative +HO4 chir_3 "C3'" "O3'" "C4'" "C2'" positive +HO4 chir_4 "C2'" "O2'" "C1'" "C3'" negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HO4 plan-1 "C1'" 0.020 -HO4 plan-1 C10 0.020 -HO4 plan-1 C2 0.020 -HO4 plan-1 C4 0.020 -HO4 plan-1 C5 0.020 -HO4 plan-1 C6 0.020 -HO4 plan-1 C7 0.020 -HO4 plan-1 C8 0.020 -HO4 plan-1 H2 0.020 -HO4 plan-1 H5 0.020 -HO4 plan-1 N1 0.020 -HO4 plan-1 N3 0.020 -HO4 plan-1 N6 0.020 -HO4 plan-1 N9 0.020 -HO4 plan-2 C6 0.020 -HO4 plan-2 H3 0.020 -HO4 plan-2 H4 0.020 -HO4 plan-2 N6 0.020 +HO4 plan-1 "C1'" 0.020 +HO4 plan-1 C10 0.020 +HO4 plan-1 C4 0.020 +HO4 plan-1 C5 0.020 +HO4 plan-1 C6 0.020 +HO4 plan-1 C7 0.020 +HO4 plan-1 C8 0.020 +HO4 plan-1 H2 0.020 +HO4 plan-1 N3 0.020 +HO4 plan-1 N9 0.020 +HO4 plan-2 C2 0.020 +HO4 plan-2 C4 0.020 +HO4 plan-2 C5 0.020 +HO4 plan-2 C6 0.020 +HO4 plan-2 C7 0.020 +HO4 plan-2 H5 0.020 +HO4 plan-2 N1 0.020 +HO4 plan-2 N3 0.020 +HO4 plan-2 N6 0.020 +HO4 plan-2 N9 0.020 +HO4 plan-3 C6 0.020 +HO4 plan-3 H3 0.020 +HO4 plan-3 H4 0.020 +HO4 plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HO4 ring-1 C7 YES +HO4 ring-1 C8 YES +HO4 ring-1 C5 YES +HO4 ring-1 C4 YES +HO4 ring-1 N9 YES +HO4 ring-2 C5 YES +HO4 ring-2 C6 YES +HO4 ring-2 N1 YES +HO4 ring-2 C2 YES +HO4 ring-2 N3 YES +HO4 ring-2 C4 YES +HO4 ring-3 C1' NO +HO4 ring-3 O4' NO +HO4 ring-3 C4' NO +HO4 ring-3 C3' NO +HO4 ring-3 C2' NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -HO4 SMILES ACDLabs 12.01 C#Cc2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N -HO4 InChI InChI 1.03 InChI=1S/C13H14N4O4/c1-2-6-3-17(12-8(6)11(14)15-5-16-12)13-10(20)9(19)7(4-18)21-13/h1,3,5,7,9-10,13,18-20H,4H2,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1 -HO4 InChIKey InChI 1.03 ANCWCJFYCNNXDR-QYVSTXNMSA-N -HO4 SMILES_CANONICAL CACTVS 3.385 Nc1ncnc2n(cc(C#C)c12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O -HO4 SMILES CACTVS 3.385 Nc1ncnc2n(cc(C#C)c12)[CH]3O[CH](CO)[CH](O)[CH]3O -HO4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C#Cc1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O -HO4 SMILES "OpenEye OEToolkits" 1.7.6 C#Cc1cn(c2c1c(ncn2)N)C3C(C(C(O3)CO)O)O +HO4 SMILES ACDLabs 12.01 "C#Cc2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N" +HO4 InChI InChI 1.03 "InChI=1S/C13H14N4O4/c1-2-6-3-17(12-8(6)11(14)15-5-16-12)13-10(20)9(19)7(4-18)21-13/h1,3,5,7,9-10,13,18-20H,4H2,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1" +HO4 InChIKey InChI 1.03 ANCWCJFYCNNXDR-QYVSTXNMSA-N +HO4 SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cc(C#C)c12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O" +HO4 SMILES CACTVS 3.385 "Nc1ncnc2n(cc(C#C)c12)[CH]3O[CH](CO)[CH](O)[CH]3O" +HO4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C#Cc1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O" +HO4 SMILES "OpenEye OEToolkits" 1.7.6 "C#Cc1cn(c2c1c(ncn2)N)C3C(C(C(O3)CO)O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HO4 acedrg 243 "dictionary generator" -HO4 acedrg_database 11 "data source" -HO4 rdkit 2017.03.2 "Chemoinformatics tool" -HO4 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HO4 acedrg 326 "dictionary generator" +HO4 acedrg_database 12 "data source" +HO4 rdkit 2023.03.3 "Chemoinformatics tool" +HO4 servalcat 0.4.120 'optimization tool' diff --git a/h/HOR.cif b/h/HOR.cif index e9f3ab0d9..100d3e0fb 100644 --- a/h/HOR.cif +++ b/h/HOR.cif @@ -7,128 +7,182 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HOR HOR 4-[[(1R,2R)-2-[(3R)-3-azanylpiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-chloranyl-benzenecarbonitrile NON-POLYMER 48 26 . +HOR HOR "4-[[(1R,2R)-2-[(3R)-3-azanylpiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-chloranyl-benzenecarbonitrile" NON-POLYMER 48 26 . data_comp_HOR loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HOR N N NT 0 110.443 154.230 154.630 -HOR C C CH1 0 111.431 155.301 154.446 -HOR O O O2 0 110.910 156.728 152.475 -HOR C1 C CH1 0 110.933 156.688 153.933 -HOR C10 C CR16 0 112.254 158.950 154.056 -HOR C11 C CR16 0 113.658 157.773 156.184 -HOR C12 C CR16 0 113.258 159.646 154.719 -HOR C13 C CR16 0 113.950 159.065 155.769 -HOR C14 C CR6 0 109.963 157.473 151.787 -HOR C15 C CR6 0 109.698 157.083 150.473 -HOR C16 C CR16 0 109.288 158.579 152.296 -HOR C17 C CR16 0 108.780 157.759 149.687 -HOR C18 C CR16 0 108.368 159.261 151.520 -HOR C19 C CR6 0 108.107 158.860 150.215 -HOR C2 C CH2 0 112.142 155.671 155.769 -HOR C20 C CSP 0 107.148 159.575 149.411 -HOR C3 C CH2 0 111.013 152.914 154.966 -HOR C4 C CH2 0 109.435 154.067 153.570 -HOR C5 C CH1 0 109.919 151.972 155.507 -HOR C6 C CH2 0 108.288 153.172 154.016 -HOR C7 C CR56 0 111.957 157.657 154.472 -HOR C8 C CH2 0 108.789 151.811 154.492 -HOR C9 C CR56 0 112.654 157.066 155.526 -HOR N1 N NT2 0 110.468 150.661 155.881 -HOR N2 N NSP 0 106.454 160.216 148.753 -HOR CL CL CL 0 110.533 155.714 149.814 -HOR H2 H H 0 112.123 154.959 153.824 -HOR H3 H H 0 110.035 156.868 154.307 -HOR H4 H H 0 111.784 159.346 153.339 -HOR H5 H H 0 114.129 157.377 156.900 -HOR H6 H H 0 113.471 160.526 154.451 -HOR H7 H H 0 114.628 159.554 156.207 -HOR H8 H H 0 109.453 158.866 153.177 -HOR H9 H H 0 108.614 157.476 148.810 -HOR H10 H H 0 107.918 160.004 151.885 -HOR H11 H H 0 112.881 155.053 155.958 -HOR H12 H H 0 111.514 155.652 156.524 -HOR H13 H H 0 111.418 152.517 154.166 -HOR H14 H H 0 111.714 153.011 155.642 -HOR H15 H H 0 109.857 153.678 152.776 -HOR H16 H H 0 109.070 154.939 153.317 -HOR H17 H H 0 109.535 152.385 156.318 -HOR H18 H H 0 107.666 153.046 153.268 -HOR H19 H H 0 107.798 153.611 154.744 -HOR H20 H H 0 108.046 151.311 154.908 -HOR H21 H H 0 109.114 151.289 153.720 -HOR H22 H H 0 111.075 150.758 156.523 -HOR H23 H H 0 110.856 150.282 155.177 +HOR N N1 N N30 0 110.428 154.174 154.635 +HOR C C1 C CH1 0 111.420 155.262 154.386 +HOR O O1 O O 0 110.726 156.769 152.560 +HOR C1 C2 C CH1 0 110.881 156.680 153.991 +HOR C10 C3 C CR16 0 112.120 158.982 154.099 +HOR C11 C4 C CR16 0 113.820 157.737 155.944 +HOR C12 C5 C CR16 0 113.173 159.677 154.675 +HOR C13 C6 C CR16 0 114.011 159.061 155.586 +HOR C14 C7 C CR6 0 109.821 157.588 151.847 +HOR C15 C8 C CR6 0 109.914 157.439 150.464 +HOR C16 C9 C CR16 0 108.891 158.491 152.351 +HOR C17 C10 C CR16 0 109.111 158.158 149.600 +HOR C18 C11 C CR16 0 108.084 159.213 151.497 +HOR C19 C12 C CR6 0 108.185 159.055 150.121 +HOR C2 C13 C CH2 0 112.342 155.606 155.586 +HOR C20 C14 C CSP 0 107.340 159.811 149.232 +HOR C3 C15 C CH2 0 110.976 152.872 155.096 +HOR C4 C16 C CH2 0 109.410 153.935 153.590 +HOR C5 C17 C CH1 0 109.885 151.920 155.671 +HOR C6 C18 C CH2 0 108.267 153.071 154.096 +HOR C7 C19 C CR56 0 111.930 157.654 154.456 +HOR C8 C20 C CH2 0 108.759 151.732 154.652 +HOR C9 C21 C CR56 0 112.772 157.030 155.370 +HOR N1 N2 N N32 0 110.434 150.610 156.087 +HOR N2 N3 N NSP 0 106.669 160.412 148.528 +HOR CL CL1 CL CL 0 111.067 156.323 149.828 +HOR H2 H2 H H 0 112.016 154.941 153.659 +HOR H3 H3 H H 0 110.016 156.838 154.446 +HOR H4 H4 H H 0 111.548 159.399 153.477 +HOR H5 H5 H H 0 114.392 157.317 156.566 +HOR H6 H6 H H 0 113.319 160.579 154.444 +HOR H7 H7 H H 0 114.722 159.549 155.968 +HOR H8 H8 H H 0 108.807 158.612 153.281 +HOR H9 H9 H H 0 109.195 158.036 148.673 +HOR H10 H10 H H 0 107.459 159.819 151.856 +HOR H11 H11 H H 0 113.122 155.009 155.609 +HOR H12 H12 H H 0 111.855 155.516 156.436 +HOR H13 H13 H H 0 111.655 153.016 155.808 +HOR H14 H14 H H 0 111.437 152.417 154.336 +HOR H15 H15 H H 0 109.032 154.782 153.284 +HOR H16 H16 H H 0 109.825 153.505 152.816 +HOR H17 H17 H H 0 109.502 152.346 156.465 +HOR H18 H18 H H 0 107.641 152.902 153.360 +HOR H19 H19 H H 0 107.781 153.555 154.797 +HOR H20 H20 H H 0 109.081 151.168 153.913 +HOR H21 H21 H H 0 108.009 151.262 155.083 +HOR H22 H22 H H 0 111.014 150.713 156.751 +HOR H23 H23 H H 0 110.849 150.195 155.419 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HOR N N[6](C[5]C[5]2H)(C[6]C[6]HH)2{1|C<4>,1|N<3>,1|O<2>,2|C<3>,6|H<1>} +HOR C C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(N[6]C[6]2)(H){2|C<3>,2|C<4>,4|H<1>} +HOR O O(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2) +HOR C1 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[6]H)(OC[6a])(H){2|C<3>,2|C<4>,3|H<1>} +HOR C10 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>} +HOR C11 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,2|C<4>,3|H<1>} +HOR C12 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +HOR C13 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +HOR C14 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(OC[5]){1|C<3>,2|H<1>} +HOR C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(Cl){1|C<2>,1|C<3>,1|H<1>} +HOR C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|Cl<1>,1|C<2>,1|C<3>} +HOR C17 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|O<2>} +HOR C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +HOR C19 C[6a](C[6a]C[6a]H)2(CN){1|Cl<1>,1|C<3>,1|H<1>} +HOR C2 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[6]H)(H)2{1|O<2>,2|C<3>,2|C<4>,2|H<1>} +HOR C20 C(C[6a]C[6a]2)(N) +HOR C3 C[6](N[6]C[5]C[6])(C[6]C[6]HN)(H)2{3|C<4>,5|H<1>} +HOR C4 C[6](N[6]C[5]C[6])(C[6]C[6]HH)(H)2{3|C<4>,5|H<1>} +HOR C5 C[6](C[6]C[6]HH)(C[6]N[6]HH)(NHH)(H){2|C<4>,2|H<1>} +HOR C6 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|H<1>,1|N<3>,2|C<4>} +HOR C7 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO){1|C<3>,1|N<3>,5|H<1>} +HOR C8 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|N<3>,4|H<1>} +HOR C9 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HH){1|C<3>,1|N<3>,1|O<2>,4|H<1>} +HOR N1 N(C[6]C[6]2H)(H)2 +HOR N2 N(CC[6a]) +HOR CL Cl(C[6a]C[6a]2) +HOR H2 H(C[5]C[5]2N[6]) +HOR H3 H(C[5]C[5,6a]C[5]O) +HOR H4 H(C[6a]C[5,6a]C[6a]) +HOR H5 H(C[6a]C[5,6a]C[6a]) +HOR H6 H(C[6a]C[6a]2) +HOR H7 H(C[6a]C[6a]2) +HOR H8 H(C[6a]C[6a]2) +HOR H9 H(C[6a]C[6a]2) +HOR H10 H(C[6a]C[6a]2) +HOR H11 H(C[5]C[5,6a]C[5]H) +HOR H12 H(C[5]C[5,6a]C[5]H) +HOR H13 H(C[6]C[6]N[6]H) +HOR H14 H(C[6]C[6]N[6]H) +HOR H15 H(C[6]C[6]N[6]H) +HOR H16 H(C[6]C[6]N[6]H) +HOR H17 H(C[6]C[6]2N) +HOR H18 H(C[6]C[6]2H) +HOR H19 H(C[6]C[6]2H) +HOR H20 H(C[6]C[6]2H) +HOR H21 H(C[6]C[6]2H) +HOR H22 H(NC[6]H) +HOR H23 H(NC[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HOR C20 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -HOR C19 C20 SINGLE n 1.441 0.0104 1.441 0.0104 +HOR C20 N2 TRIPLE n 1.143 0.0104 1.143 0.0104 +HOR C19 C20 SINGLE n 1.441 0.0105 1.441 0.0105 HOR C17 C19 SINGLE y 1.391 0.0100 1.391 0.0100 -HOR C15 C17 DOUBLE y 1.380 0.0117 1.380 0.0117 -HOR C15 CL SINGLE n 1.733 0.0100 1.733 0.0100 -HOR C18 C19 DOUBLE y 1.387 0.0100 1.387 0.0100 -HOR C14 C15 SINGLE y 1.391 0.0100 1.391 0.0100 +HOR C15 C17 DOUBLE y 1.382 0.0100 1.382 0.0100 +HOR C15 CL SINGLE n 1.727 0.0100 1.727 0.0100 +HOR C18 C19 DOUBLE y 1.389 0.0109 1.389 0.0109 +HOR C14 C15 SINGLE y 1.394 0.0108 1.394 0.0108 HOR C16 C18 SINGLE y 1.379 0.0100 1.379 0.0100 HOR C14 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 -HOR O C14 SINGLE n 1.378 0.0126 1.378 0.0126 -HOR O C1 SINGLE n 1.447 0.0179 1.447 0.0179 -HOR C4 C6 SINGLE n 1.519 0.0100 1.519 0.0100 -HOR N C4 SINGLE n 1.466 0.0100 1.466 0.0100 -HOR C1 C7 SINGLE n 1.510 0.0100 1.510 0.0100 -HOR C C1 SINGLE n 1.552 0.0163 1.552 0.0163 -HOR C10 C7 DOUBLE y 1.387 0.0100 1.387 0.0100 -HOR C10 C12 SINGLE y 1.386 0.0100 1.386 0.0100 -HOR C6 C8 SINGLE n 1.526 0.0100 1.526 0.0100 -HOR C5 C8 SINGLE n 1.527 0.0100 1.527 0.0100 -HOR C7 C9 SINGLE y 1.394 0.0100 1.394 0.0100 -HOR N C SINGLE n 1.447 0.0200 1.447 0.0200 -HOR C C2 SINGLE n 1.540 0.0174 1.540 0.0174 -HOR C12 C13 DOUBLE y 1.382 0.0104 1.382 0.0104 -HOR N C3 SINGLE n 1.469 0.0100 1.469 0.0100 -HOR C3 C5 SINGLE n 1.538 0.0178 1.538 0.0178 -HOR C5 N1 SINGLE n 1.470 0.0107 1.470 0.0107 -HOR C2 C9 SINGLE n 1.506 0.0100 1.506 0.0100 -HOR C11 C9 DOUBLE y 1.390 0.0100 1.390 0.0100 -HOR C11 C13 SINGLE y 1.384 0.0100 1.384 0.0100 -HOR C H2 SINGLE n 1.089 0.0100 0.991 0.0166 -HOR C1 H3 SINGLE n 1.089 0.0100 0.990 0.0121 -HOR C10 H4 SINGLE n 1.082 0.0130 0.945 0.0130 -HOR C11 H5 SINGLE n 1.082 0.0130 0.944 0.0145 -HOR C12 H6 SINGLE n 1.082 0.0130 0.944 0.0193 -HOR C13 H7 SINGLE n 1.082 0.0130 0.944 0.0193 -HOR C16 H8 SINGLE n 1.082 0.0130 0.942 0.0170 -HOR C17 H9 SINGLE n 1.082 0.0130 0.937 0.0114 -HOR C18 H10 SINGLE n 1.082 0.0130 0.942 0.0184 -HOR C2 H11 SINGLE n 1.089 0.0100 0.982 0.0165 -HOR C2 H12 SINGLE n 1.089 0.0100 0.982 0.0165 -HOR C3 H13 SINGLE n 1.089 0.0100 0.980 0.0157 -HOR C3 H14 SINGLE n 1.089 0.0100 0.980 0.0157 -HOR C4 H15 SINGLE n 1.089 0.0100 0.980 0.0100 -HOR C4 H16 SINGLE n 1.089 0.0100 0.980 0.0100 -HOR C5 H17 SINGLE n 1.089 0.0100 0.988 0.0199 -HOR C6 H18 SINGLE n 1.089 0.0100 0.981 0.0134 -HOR C6 H19 SINGLE n 1.089 0.0100 0.981 0.0134 -HOR C8 H20 SINGLE n 1.089 0.0100 0.987 0.0100 -HOR C8 H21 SINGLE n 1.089 0.0100 0.987 0.0100 -HOR N1 H22 SINGLE n 1.036 0.0160 0.889 0.0200 -HOR N1 H23 SINGLE n 1.036 0.0160 0.889 0.0200 +HOR O C14 SINGLE n 1.388 0.0197 1.388 0.0197 +HOR O C1 SINGLE n 1.436 0.0101 1.436 0.0101 +HOR C4 C6 SINGLE n 1.514 0.0100 1.514 0.0100 +HOR N C4 SINGLE n 1.459 0.0100 1.459 0.0100 +HOR C1 C7 SINGLE n 1.505 0.0100 1.505 0.0100 +HOR C C1 SINGLE n 1.553 0.0127 1.553 0.0127 +HOR C10 C7 DOUBLE y 1.388 0.0100 1.388 0.0100 +HOR C10 C12 SINGLE y 1.387 0.0100 1.387 0.0100 +HOR C6 C8 SINGLE n 1.526 0.0111 1.526 0.0111 +HOR C5 C8 SINGLE n 1.526 0.0100 1.526 0.0100 +HOR C7 C9 SINGLE y 1.395 0.0100 1.395 0.0100 +HOR N C SINGLE n 1.470 0.0100 1.470 0.0100 +HOR C C2 SINGLE n 1.538 0.0133 1.538 0.0133 +HOR C12 C13 DOUBLE y 1.383 0.0116 1.383 0.0116 +HOR N C3 SINGLE n 1.465 0.0100 1.465 0.0100 +HOR C3 C5 SINGLE n 1.538 0.0174 1.538 0.0174 +HOR C5 N1 SINGLE n 1.478 0.0100 1.478 0.0100 +HOR C2 C9 SINGLE n 1.505 0.0110 1.505 0.0110 +HOR C11 C9 DOUBLE y 1.388 0.0100 1.388 0.0100 +HOR C11 C13 SINGLE y 1.385 0.0122 1.385 0.0122 +HOR C H2 SINGLE n 1.092 0.0100 0.991 0.0200 +HOR C1 H3 SINGLE n 1.092 0.0100 0.990 0.0143 +HOR C10 H4 SINGLE n 1.085 0.0150 0.943 0.0114 +HOR C11 H5 SINGLE n 1.085 0.0150 0.944 0.0176 +HOR C12 H6 SINGLE n 1.085 0.0150 0.943 0.0200 +HOR C13 H7 SINGLE n 1.085 0.0150 0.943 0.0200 +HOR C16 H8 SINGLE n 1.085 0.0150 0.942 0.0182 +HOR C17 H9 SINGLE n 1.085 0.0150 0.938 0.0167 +HOR C18 H10 SINGLE n 1.085 0.0150 0.942 0.0182 +HOR C2 H11 SINGLE n 1.092 0.0100 0.983 0.0187 +HOR C2 H12 SINGLE n 1.092 0.0100 0.983 0.0187 +HOR C3 H13 SINGLE n 1.092 0.0100 0.996 0.0164 +HOR C3 H14 SINGLE n 1.092 0.0100 0.996 0.0164 +HOR C4 H15 SINGLE n 1.092 0.0100 0.977 0.0100 +HOR C4 H16 SINGLE n 1.092 0.0100 0.977 0.0100 +HOR C5 H17 SINGLE n 1.092 0.0100 0.978 0.0200 +HOR C6 H18 SINGLE n 1.092 0.0100 0.981 0.0167 +HOR C6 H19 SINGLE n 1.092 0.0100 0.981 0.0167 +HOR C8 H20 SINGLE n 1.092 0.0100 0.984 0.0109 +HOR C8 H21 SINGLE n 1.092 0.0100 0.984 0.0109 +HOR N1 H22 SINGLE n 1.018 0.0520 0.886 0.0200 +HOR N1 H23 SINGLE n 1.018 0.0520 0.886 0.0200 loop_ _chem_comp_angle.comp_id @@ -137,98 +191,98 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HOR C4 N C 114.946 1.76 -HOR C4 N C3 109.574 1.50 -HOR C N C3 114.946 1.76 -HOR C1 C N 115.377 2.88 -HOR C1 C C2 104.443 2.26 -HOR C1 C H2 109.989 1.50 -HOR N C C2 115.377 2.88 -HOR N C H2 108.451 1.50 -HOR C2 C H2 108.352 1.50 -HOR C14 O C1 118.227 1.53 -HOR O C1 C7 110.153 3.00 -HOR O C1 C 109.403 2.79 -HOR O C1 H3 109.767 1.50 -HOR C7 C1 C 103.611 1.51 -HOR C7 C1 H3 110.528 1.69 -HOR C C1 H3 108.890 1.50 -HOR C7 C10 C12 118.475 1.50 -HOR C7 C10 H4 120.540 1.50 -HOR C12 C10 H4 120.985 1.50 -HOR C9 C11 C13 118.819 1.50 -HOR C9 C11 H5 120.320 1.50 -HOR C13 C11 H5 120.861 1.50 -HOR C10 C12 C13 120.847 1.50 -HOR C10 C12 H6 119.617 1.50 -HOR C13 C12 H6 119.536 1.50 -HOR C12 C13 C11 120.847 1.50 -HOR C12 C13 H7 119.536 1.50 -HOR C11 C13 H7 119.617 1.50 -HOR C15 C14 C16 119.136 1.50 -HOR C15 C14 O 120.014 3.00 -HOR C16 C14 O 120.849 3.00 -HOR C17 C15 CL 119.745 1.50 -HOR C17 C15 C14 121.609 1.50 -HOR CL C15 C14 118.646 1.50 -HOR C18 C16 C14 120.145 1.50 -HOR C18 C16 H8 119.997 1.50 -HOR C14 C16 H8 119.859 1.50 -HOR C19 C17 C15 119.339 1.50 -HOR C19 C17 H9 120.582 1.50 -HOR C15 C17 H9 120.079 1.50 -HOR C19 C18 C16 120.313 1.50 -HOR C19 C18 H10 120.235 1.50 +HOR C4 N C 112.101 2.85 +HOR C4 N C3 109.735 1.50 +HOR C N C3 112.101 2.85 +HOR C1 C N 114.439 3.00 +HOR C1 C C2 104.595 3.00 +HOR C1 C H2 109.648 1.50 +HOR N C C2 114.439 3.00 +HOR N C H2 108.552 2.07 +HOR C2 C H2 108.143 1.91 +HOR C14 O C1 118.227 2.35 +HOR O C1 C7 110.153 3.00 +HOR O C1 C 109.370 3.00 +HOR O C1 H3 109.767 1.50 +HOR C7 C1 C 103.465 1.50 +HOR C7 C1 H3 110.300 2.24 +HOR C C1 H3 108.757 1.65 +HOR C7 C10 C12 118.518 1.50 +HOR C7 C10 H4 120.586 1.50 +HOR C12 C10 H4 120.896 1.50 +HOR C9 C11 C13 118.904 1.50 +HOR C9 C11 H5 120.318 1.50 +HOR C13 C11 H5 120.779 1.50 +HOR C10 C12 C13 120.886 1.50 +HOR C10 C12 H6 119.588 1.50 +HOR C13 C12 H6 119.525 1.50 +HOR C12 C13 C11 120.886 1.50 +HOR C12 C13 H7 119.525 1.50 +HOR C11 C13 H7 119.588 1.50 +HOR C15 C14 C16 119.208 1.50 +HOR C15 C14 O 119.953 3.00 +HOR C16 C14 O 120.839 3.00 +HOR C17 C15 CL 119.700 1.50 +HOR C17 C15 C14 121.570 1.50 +HOR CL C15 C14 118.729 1.50 +HOR C18 C16 C14 120.126 1.50 +HOR C18 C16 H8 120.008 1.50 +HOR C14 C16 H8 119.866 1.50 +HOR C19 C17 C15 119.265 1.50 +HOR C19 C17 H9 120.875 1.50 +HOR C15 C17 H9 119.861 1.50 +HOR C19 C18 C16 120.346 1.50 +HOR C19 C18 H10 120.201 1.50 HOR C16 C18 H10 119.452 1.50 -HOR C20 C19 C17 120.139 1.50 -HOR C20 C19 C18 120.404 1.50 -HOR C17 C19 C18 119.458 1.50 -HOR C C2 C9 103.269 1.50 -HOR C C2 H11 111.120 1.50 -HOR C C2 H12 111.120 1.50 -HOR C9 C2 H11 111.158 1.50 -HOR C9 C2 H12 111.158 1.50 -HOR H11 C2 H12 108.769 1.50 -HOR N2 C20 C19 177.968 1.50 -HOR N C3 C5 110.258 1.51 -HOR N C3 H13 109.742 1.50 -HOR N C3 H14 109.742 1.50 -HOR C5 C3 H13 109.558 1.50 -HOR C5 C3 H14 109.558 1.50 -HOR H13 C3 H14 108.194 1.50 -HOR C6 C4 N 111.725 1.50 -HOR C6 C4 H15 109.596 1.50 -HOR C6 C4 H16 109.596 1.50 -HOR N C4 H15 109.742 1.50 -HOR N C4 H16 109.742 1.50 -HOR H15 C4 H16 108.112 1.50 -HOR C8 C5 C3 111.124 1.57 -HOR C8 C5 N1 110.671 1.99 -HOR C8 C5 H17 107.655 1.50 -HOR C3 C5 N1 111.865 2.42 -HOR C3 C5 H17 108.170 1.50 -HOR N1 C5 H17 108.113 1.50 -HOR C4 C6 C8 111.236 1.50 -HOR C4 C6 H18 109.432 1.50 -HOR C4 C6 H19 109.432 1.50 -HOR C8 C6 H18 109.460 1.50 -HOR C8 C6 H19 109.460 1.50 -HOR H18 C6 H19 108.022 1.50 -HOR C1 C7 C10 128.743 1.50 -HOR C1 C7 C9 110.248 1.50 -HOR C10 C7 C9 121.009 1.50 -HOR C6 C8 C5 110.796 1.50 -HOR C6 C8 H20 109.588 1.50 -HOR C6 C8 H21 109.588 1.50 -HOR C5 C8 H20 109.341 1.50 -HOR C5 C8 H21 109.341 1.50 -HOR H20 C8 H21 108.076 1.50 -HOR C7 C9 C2 110.568 1.50 -HOR C7 C9 C11 120.002 1.50 -HOR C2 C9 C11 129.430 1.78 -HOR C5 N1 H22 109.984 3.00 -HOR C5 N1 H23 109.984 3.00 -HOR H22 N1 H23 108.673 3.00 +HOR C20 C19 C17 119.923 1.50 +HOR C20 C19 C18 120.592 1.50 +HOR C17 C19 C18 119.485 1.50 +HOR C C2 C9 103.618 1.50 +HOR C C2 H11 111.014 1.50 +HOR C C2 H12 111.014 1.50 +HOR C9 C2 H11 111.091 1.50 +HOR C9 C2 H12 111.091 1.50 +HOR H11 C2 H12 108.848 1.50 +HOR N2 C20 C19 180.000 3.00 +HOR N C3 C5 110.300 2.93 +HOR N C3 H13 109.656 1.50 +HOR N C3 H14 109.656 1.50 +HOR C5 C3 H13 109.568 1.50 +HOR C5 C3 H14 109.568 1.50 +HOR H13 C3 H14 108.161 1.50 +HOR C6 C4 N 110.596 1.50 +HOR C6 C4 H15 109.508 1.50 +HOR C6 C4 H16 109.508 1.50 +HOR N C4 H15 109.528 1.50 +HOR N C4 H16 109.528 1.50 +HOR H15 C4 H16 108.079 1.50 +HOR C8 C5 C3 109.711 1.50 +HOR C8 C5 N1 110.542 1.50 +HOR C8 C5 H17 108.171 1.50 +HOR C3 C5 N1 112.180 1.54 +HOR C3 C5 H17 108.388 1.50 +HOR N1 C5 H17 108.172 1.50 +HOR C4 C6 C8 111.201 1.50 +HOR C4 C6 H18 109.353 1.50 +HOR C4 C6 H19 109.353 1.50 +HOR C8 C6 H18 109.322 1.50 +HOR C8 C6 H19 109.322 1.50 +HOR H18 C6 H19 107.996 1.76 +HOR C1 C7 C10 128.990 1.77 +HOR C1 C7 C9 109.983 1.50 +HOR C10 C7 C9 121.026 1.50 +HOR C6 C8 C5 110.633 1.80 +HOR C6 C8 H20 109.683 1.50 +HOR C6 C8 H21 109.683 1.50 +HOR C5 C8 H20 109.460 1.50 +HOR C5 C8 H21 109.460 1.50 +HOR H20 C8 H21 108.064 1.50 +HOR C7 C9 C2 110.603 1.50 +HOR C7 C9 C11 119.779 1.50 +HOR C2 C9 C11 129.618 3.00 +HOR C5 N1 H22 109.379 3.00 +HOR C5 N1 H23 109.379 3.00 +HOR H22 N1 H23 108.175 3.00 loop_ _chem_comp_tor.comp_id @@ -240,33 +294,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HOR sp3_sp3_55 C1 C N C4 180.000 10.0 3 -HOR sp3_sp3_70 C5 C3 N C4 180.000 10.0 3 -HOR sp3_sp3_11 C6 C4 N C 180.000 10.0 3 -HOR const_37 C14 C16 C18 C19 0.000 10.0 2 -HOR const_30 C15 C17 C19 C20 180.000 10.0 2 -HOR const_34 C16 C18 C19 C20 180.000 10.0 2 -HOR other_tor_1 N2 C20 C19 C17 90.000 10.0 1 -HOR sp2_sp3_7 C7 C9 C2 C 0.000 10.0 6 -HOR sp3_sp3_44 N C3 C5 N1 180.000 10.0 3 -HOR sp3_sp3_16 N C4 C6 C8 -60.000 10.0 3 -HOR sp3_sp3_37 N1 C5 C8 C6 180.000 10.0 3 -HOR sp3_sp3_76 C8 C5 N1 H22 180.000 10.0 3 -HOR sp3_sp3_25 C4 C6 C8 C5 60.000 10.0 3 -HOR sp3_sp3_61 C1 C C2 C9 180.000 10.0 3 -HOR sp3_sp3_5 N C C1 O 60.000 10.0 3 -HOR const_sp2_sp2_5 C1 C7 C9 C2 0.000 5.0 2 -HOR sp3_sp3_52 C7 C1 O C14 180.000 10.0 3 -HOR sp2_sp2_1 C15 C14 O C1 180.000 5.0 2 -HOR sp2_sp3_5 C10 C7 C1 O -60.000 10.0 6 -HOR const_sp2_sp2_2 C12 C10 C7 C1 180.000 5.0 2 -HOR const_45 C7 C10 C12 C13 0.000 10.0 2 -HOR const_sp2_sp2_9 C13 C11 C9 C7 0.000 5.0 2 -HOR const_13 C9 C11 C13 C12 0.000 10.0 2 -HOR const_17 C10 C12 C13 C11 0.000 10.0 2 -HOR const_43 O C14 C16 C18 180.000 10.0 2 -HOR const_24 O C14 C15 CL 0.000 10.0 2 -HOR const_27 CL C15 C17 C19 180.000 10.0 2 +HOR sp3_sp3_1 C1 C N C4 180.000 10.0 3 +HOR sp3_sp3_2 C5 C3 N C4 180.000 10.0 3 +HOR sp3_sp3_3 C6 C4 N C 180.000 10.0 3 +HOR const_0 C14 C16 C18 C19 0.000 0.0 1 +HOR const_1 C15 C17 C19 C20 180.000 0.0 1 +HOR const_2 C16 C18 C19 C20 180.000 0.0 1 +HOR sp2_sp3_1 C7 C9 C2 C 0.000 20.0 6 +HOR sp3_sp3_4 N C3 C5 N1 180.000 10.0 3 +HOR sp3_sp3_5 N C4 C6 C8 -60.000 10.0 3 +HOR sp3_sp3_6 N1 C5 C8 C6 180.000 10.0 3 +HOR sp3_sp3_7 C8 C5 N1 H22 180.000 10.0 3 +HOR sp3_sp3_8 C4 C6 C8 C5 60.000 10.0 3 +HOR sp3_sp3_9 C1 C C2 C9 180.000 10.0 3 +HOR sp3_sp3_10 N C C1 O 60.000 10.0 3 +HOR const_3 C1 C7 C9 C2 0.000 0.0 1 +HOR sp2_sp3_2 C7 C1 O C14 180.000 20.0 3 +HOR sp2_sp2_1 C15 C14 O C1 180.000 5.0 2 +HOR sp2_sp3_3 C10 C7 C1 O -60.000 20.0 6 +HOR const_4 C12 C10 C7 C1 180.000 0.0 1 +HOR const_5 C7 C10 C12 C13 0.000 0.0 1 +HOR const_6 C13 C11 C9 C7 0.000 0.0 1 +HOR const_7 C9 C11 C13 C12 0.000 0.0 1 +HOR const_8 C10 C12 C13 C11 0.000 0.0 1 +HOR const_9 O C14 C16 C18 180.000 0.0 1 +HOR const_10 O C14 C15 CL 0.000 0.0 1 +HOR const_11 CL C15 C17 C19 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -276,10 +329,10 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -HOR chir_1 N C C3 C4 positive -HOR chir_2 C N C1 C2 negative -HOR chir_3 C1 O C C7 negative -HOR chir_4 C5 N1 C3 C8 negative +HOR chir_1 C N C1 C2 negative +HOR chir_2 C1 O C C7 negative +HOR chir_3 C5 N1 C3 C8 negative +HOR chir_4 N C C3 C4 both loop_ _chem_comp_plane_atom.comp_id @@ -293,23 +346,52 @@ HOR plan-1 C17 0.020 HOR plan-1 C18 0.020 HOR plan-1 C19 0.020 HOR plan-1 C20 0.020 -HOR plan-1 CL 0.020 +HOR plan-1 CL 0.020 HOR plan-1 H10 0.020 -HOR plan-1 H8 0.020 -HOR plan-1 H9 0.020 -HOR plan-1 O 0.020 -HOR plan-2 C1 0.020 +HOR plan-1 H8 0.020 +HOR plan-1 H9 0.020 +HOR plan-1 O 0.020 +HOR plan-2 C1 0.020 HOR plan-2 C10 0.020 HOR plan-2 C11 0.020 HOR plan-2 C12 0.020 HOR plan-2 C13 0.020 -HOR plan-2 C2 0.020 -HOR plan-2 C7 0.020 -HOR plan-2 C9 0.020 -HOR plan-2 H4 0.020 -HOR plan-2 H5 0.020 -HOR plan-2 H6 0.020 -HOR plan-2 H7 0.020 +HOR plan-2 C2 0.020 +HOR plan-2 C7 0.020 +HOR plan-2 C9 0.020 +HOR plan-2 H4 0.020 +HOR plan-2 H5 0.020 +HOR plan-2 H6 0.020 +HOR plan-2 H7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HOR ring-1 N NO +HOR ring-1 C3 NO +HOR ring-1 C4 NO +HOR ring-1 C5 NO +HOR ring-1 C6 NO +HOR ring-1 C8 NO +HOR ring-2 C14 YES +HOR ring-2 C15 YES +HOR ring-2 C16 YES +HOR ring-2 C17 YES +HOR ring-2 C18 YES +HOR ring-2 C19 YES +HOR ring-3 C NO +HOR ring-3 C1 NO +HOR ring-3 C2 NO +HOR ring-3 C7 NO +HOR ring-3 C9 NO +HOR ring-4 C10 YES +HOR ring-4 C11 YES +HOR ring-4 C12 YES +HOR ring-4 C13 YES +HOR ring-4 C7 YES +HOR ring-4 C9 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -317,19 +399,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -HOR InChI InChI 1.03 InChI=1S/C21H22ClN3O/c22-18-10-14(12-23)7-8-20(18)26-21-17-6-2-1-4-15(17)11-19(21)25-9-3-5-16(24)13-25/h1-2,4,6-8,10,16,19,21H,3,5,9,11,13,24H2/t16-,19-,21-/m1/s1 -HOR InChIKey InChI 1.03 RLKRLNQEXBPQGQ-OZOXKJRCSA-N -HOR SMILES_CANONICAL CACTVS 3.385 N[C@@H]1CCCN(C1)[C@@H]2Cc3ccccc3[C@H]2Oc4ccc(cc4Cl)C#N -HOR SMILES CACTVS 3.385 N[CH]1CCCN(C1)[CH]2Cc3ccccc3[CH]2Oc4ccc(cc4Cl)C#N -HOR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1ccc2c(c1)C[C@H]([C@@H]2Oc3ccc(cc3Cl)C#N)N4CCC[C@H](C4)N -HOR SMILES "OpenEye OEToolkits" 2.0.7 c1ccc2c(c1)CC(C2Oc3ccc(cc3Cl)C#N)N4CCCC(C4)N +HOR InChI InChI 1.03 "InChI=1S/C21H22ClN3O/c22-18-10-14(12-23)7-8-20(18)26-21-17-6-2-1-4-15(17)11-19(21)25-9-3-5-16(24)13-25/h1-2,4,6-8,10,16,19,21H,3,5,9,11,13,24H2/t16-,19-,21-/m1/s1" +HOR InChIKey InChI 1.03 RLKRLNQEXBPQGQ-OZOXKJRCSA-N +HOR SMILES_CANONICAL CACTVS 3.385 "N[C@@H]1CCCN(C1)[C@@H]2Cc3ccccc3[C@H]2Oc4ccc(cc4Cl)C#N" +HOR SMILES CACTVS 3.385 "N[CH]1CCCN(C1)[CH]2Cc3ccccc3[CH]2Oc4ccc(cc4Cl)C#N" +HOR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C[C@H]([C@@H]2Oc3ccc(cc3Cl)C#N)N4CCC[C@H](C4)N" +HOR SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)CC(C2Oc3ccc(cc3Cl)C#N)N4CCCC(C4)N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HOR acedrg 243 "dictionary generator" -HOR acedrg_database 11 "data source" -HOR rdkit 2017.03.2 "Chemoinformatics tool" -HOR refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HOR acedrg 326 "dictionary generator" +HOR acedrg_database 12 "data source" +HOR rdkit 2023.03.3 "Chemoinformatics tool" +HOR servalcat 0.4.120 'optimization tool' diff --git a/h/HQP.cif b/h/HQP.cif index 18eee016a..ff394ab85 100644 --- a/h/HQP.cif +++ b/h/HQP.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,123 +7,175 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HQP HQP 4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN-2-YL}IMINO)CYCLOHEXA-2,5-DIENE-1-CARBONITRILE NON-POLYMER 45 28 . -# +HQP HQP "4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN-2-YL}IMINO)CYCLOHEXA-2,5-DIENE-1-CARBONITRILE" NON-POLYMER 45 28 . + data_comp_HQP -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HQP CAL C CH2 0 -32.034 44.598 -5.934 -HQP CAM C CH2 0 -32.420 45.807 -6.687 -HQP CBB C CH1 0 -32.335 45.864 -5.193 -HQP CAX C CR5 0 -31.241 46.609 -4.565 -HQP CAK C CR15 0 -30.736 47.836 -4.897 -HQP NAS N NR5 0 -30.527 46.163 -3.515 -HQP NAN N NRD5 0 -29.570 47.063 -3.151 -HQP CAV C CR5 0 -29.700 48.087 -3.997 -HQP NAR N NH1 0 -28.858 49.200 -3.914 -HQP C6 C CR6 0 -28.414 50.022 -4.925 -HQP N1 N NRD6 0 -28.435 49.518 -6.175 -HQP C5 C CR66 0 -27.928 51.362 -4.674 -HQP CAJ C CR16 0 -27.856 51.995 -3.400 -HQP CAD C CR16 0 -27.381 53.269 -3.285 -HQP CAC C CR16 0 -26.956 53.977 -4.425 -HQP CAI C CR16 0 -27.010 53.404 -5.665 -HQP C4 C CR66 0 -27.496 52.087 -5.823 -HQP N3 N NRD6 0 -27.543 51.528 -7.074 -HQP C2 C CR6 0 -28.009 50.271 -7.209 -HQP NAQ N N 0 -28.027 49.754 -8.541 -HQP CAU C CR6 0 -28.370 48.580 -8.971 -HQP CAG C CR16 0 -27.884 47.412 -8.370 -HQP CAE C CR16 0 -28.387 46.218 -8.671 -HQP CAT C CH1 0 -29.166 46.000 -9.934 -HQP CAB C CSP 0 -30.394 45.221 -9.645 -HQP NAA N NSP 0 -31.323 44.574 -9.450 -HQP CAF C CR16 0 -29.524 47.292 -10.612 -HQP CAH C CR16 0 -29.221 48.473 -10.078 -HQP HAL1 H H 0 -32.695 43.864 -5.875 -HQP HAL2 H H 0 -31.088 44.309 -5.983 -HQP HAM1 H H 0 -31.714 46.271 -7.205 -HQP HAM2 H H 0 -33.321 45.825 -7.097 -HQP HBB H H 0 -33.180 45.889 -4.720 -HQP HAK H H 0 -31.037 48.386 -5.600 -HQP HAS H H 0 -30.631 45.395 -3.087 -HQP HAR H H 0 -28.554 49.365 -3.114 -HQP HAJ H H 0 -28.139 51.530 -2.626 -HQP HAD H H 0 -27.337 53.679 -2.436 -HQP HAC H H 0 -26.630 54.858 -4.333 -HQP HAI H H 0 -26.723 53.888 -6.422 -HQP HAG H H 0 -27.193 47.470 -7.740 -HQP HAE H H 0 -28.258 45.488 -8.082 -HQP HAT H H 0 -28.605 45.473 -10.553 -HQP HAF H H 0 -29.977 47.253 -11.443 -HQP HAH H H 0 -29.586 49.249 -10.457 +HQP CAL CAL C CH2 0 -6.764 -0.265 -2.093 +HQP CAM CAM C CH2 0 -6.163 0.560 -3.144 +HQP CBB CBB C CH1 0 -5.453 -0.666 -2.680 +HQP CAX CAX C CR5 0 -4.211 -0.558 -1.890 +HQP CAK CAK C CR15 0 -3.932 -1.010 -0.625 +HQP NAS NAS N NH1 0 -3.086 0.036 -2.327 +HQP NAN NAN N N20 0 -2.095 -0.010 -1.393 +HQP CAV CAV C CR5 0 -2.604 -0.665 -0.344 +HQP NAR NAR N NH1 0 -1.926 -0.923 0.847 +HQP C6 C6 C CR6 0 -0.632 -0.644 1.231 +HQP N1 N1 N N20 0 0.246 -0.333 0.263 +HQP C5 C5 C CR66 0 -0.217 -0.644 2.614 +HQP CAJ CAJ C CR16 0 -1.049 -0.939 3.728 +HQP CAD CAD C CR16 0 -0.539 -0.910 5.000 +HQP CAC CAC C CR16 0 0.808 -0.590 5.216 +HQP CAI CAI C CR16 0 1.634 -0.305 4.170 +HQP C4 C4 C CR66 0 1.143 -0.323 2.848 +HQP N3 N3 N N20 0 2.002 -0.027 1.811 +HQP C2 C2 C CR6 0 1.514 -0.046 0.575 +HQP NAQ NAQ N N20 0 2.292 0.233 -0.528 +HQP CAU CAU C CR6 0 3.514 0.574 -0.790 +HQP CAG CAG C CR16 0 3.840 0.643 -2.187 +HQP CAE CAE C CR16 0 5.067 0.972 -2.610 +HQP CAT CAT C CH1 0 6.192 1.292 -1.656 +HQP CAB CAB C CSP 0 7.369 0.415 -1.922 +HQP NAA NAA N NSP 0 8.266 -0.253 -2.124 +HQP CAF CAF C CR16 0 5.785 1.204 -0.206 +HQP CAH CAH C CR16 0 4.545 0.871 0.173 +HQP HAL1 HAL1 H H 0 -7.547 -0.796 -2.330 +HQP HAL2 HAL2 H H 0 -6.763 0.092 -1.186 +HQP HAM1 HAM1 H H 0 -5.793 1.423 -2.882 +HQP HAM2 HAM2 H H 0 -6.577 0.536 -4.026 +HQP HBB HBB H H 0 -5.489 -1.432 -3.301 +HQP HAK HAK H H 0 -4.533 -1.471 -0.069 +HQP HAS HAS H H 0 -2.966 0.421 -3.111 +HQP HAR HAR H H 0 -2.439 -1.287 1.438 +HQP HAJ HAJ H H 0 -1.954 -1.155 3.600 +HQP HAD HAD H H 0 -1.098 -1.106 5.734 +HQP HAC HAC H H 0 1.148 -0.573 6.096 +HQP HAI HAI H H 0 2.540 -0.089 4.327 +HQP HAG HAG H H 0 3.171 0.451 -2.822 +HQP HAE HAE H H 0 5.243 1.007 -3.522 +HQP HAT HAT H H 0 6.459 2.221 -1.826 +HQP HAF HAF H H 0 6.427 1.390 0.440 +HQP HAH HAH H H 0 4.345 0.833 1.090 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HQP CAL C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>} +HQP CAM C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>} +HQP CBB C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H){1|C<3>,1|N<2>,2|H<1>} +HQP CAX C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(C[3]C[3]2H){1|N<3>,4|H<1>} +HQP CAK C[5a](C[5a]N[5a]C[3])(C[5a]N[5a]N)(H){2|C<4>,2|H<1>} +HQP NAS N[5a](C[5a]C[5a]C[3])(N[5a]C[5a])(H){1|N<3>,2|C<4>,2|H<1>} +HQP NAN N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<4>,1|H<1>} +HQP CAV C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[6a]H){1|C<4>,1|H<1>} +HQP NAR N(C[6a]C[6a,6a]N[6a])(C[5a]C[5a]N[5a])(H) +HQP C6 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(NC[5a]H){1|H<1>,2|C<3>,2|N<2>} +HQP N1 N[6a](C[6a]C[6a,6a]N)(C[6a]N[6a]N){2|C<3>} +HQP C5 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]N){2|C<3>,2|H<1>} +HQP CAJ C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|N<2>} +HQP CAD C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +HQP CAC C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +HQP CAI C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +HQP C4 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|C<3>,1|N<3>,2|H<1>,2|N<2>} +HQP N3 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]N){1|H<1>,3|C<3>} +HQP C2 C[6a](N[6a]C[6a,6a])(N[6a]C[6a])(NC[6]){1|N<3>,2|C<3>} +HQP NAQ N(C[6a]N[6a]2)(C[6]C[6]2) +HQP CAU C[6](C[6]C[6]H)2(NC[6a]){1|C<4>,2|H<1>} +HQP CAG C[6](C[6]C[6]H)(C[6]C[6]N)(H){1|C<2>,1|C<3>,2|H<1>} +HQP CAE C[6](C[6]C[6]CH)(C[6]C[6]H)(H){1|C<3>,1|H<1>,1|N<2>} +HQP CAT C[6](C[6]C[6]H)2(CN)(H){1|C<3>,2|H<1>} +HQP CAB C(C[6]C[6]2H)(N) +HQP NAA N(CC[6]) +HQP CAF C[6](C[6]C[6]CH)(C[6]C[6]H)(H){1|C<3>,1|H<1>,1|N<2>} +HQP CAH C[6](C[6]C[6]H)(C[6]C[6]N)(H){1|C<2>,1|C<3>,2|H<1>} +HQP HAL1 H(C[3]C[3]2H) +HQP HAL2 H(C[3]C[3]2H) +HQP HAM1 H(C[3]C[3]2H) +HQP HAM2 H(C[3]C[3]2H) +HQP HBB H(C[3]C[5a]C[3]2) +HQP HAK H(C[5a]C[5a]2) +HQP HAS H(N[5a]C[5a]N[5a]) +HQP HAR H(NC[5a]C[6a]) +HQP HAJ H(C[6a]C[6a,6a]C[6a]) +HQP HAD H(C[6a]C[6a]2) +HQP HAC H(C[6a]C[6a]2) +HQP HAI H(C[6a]C[6a,6a]C[6a]) +HQP HAG H(C[6]C[6]2) +HQP HAE H(C[6]C[6]2) +HQP HAT H(C[6]C[6]2C) +HQP HAF H(C[6]C[6]2) +HQP HAH H(C[6]C[6]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HQP CAL CAM SINGLE n 1.475 0.0140 1.475 0.0140 -HQP CAL CBB SINGLE n 1.498 0.0139 1.498 0.0139 -HQP CAM CBB SINGLE n 1.498 0.0139 1.498 0.0139 -HQP CBB CAX SINGLE n 1.465 0.0100 1.465 0.0100 -HQP CAX CAK DOUBLE y 1.376 0.0187 1.376 0.0187 -HQP CAX NAS SINGLE y 1.344 0.0100 1.344 0.0100 -HQP CAK CAV SINGLE y 1.398 0.0108 1.398 0.0108 -HQP NAS NAN SINGLE y 1.358 0.0125 1.358 0.0125 -HQP NAN CAV DOUBLE y 1.335 0.0100 1.335 0.0100 -HQP CAV NAR SINGLE n 1.392 0.0150 1.392 0.0150 -HQP NAR C6 SINGLE n 1.362 0.0169 1.362 0.0169 -HQP C6 N1 DOUBLE y 1.340 0.0108 1.340 0.0108 -HQP C6 C5 SINGLE y 1.440 0.0100 1.440 0.0100 -HQP N1 C2 SINGLE y 1.338 0.0125 1.338 0.0125 -HQP C5 CAJ DOUBLE y 1.418 0.0111 1.418 0.0111 -HQP C5 C4 SINGLE y 1.421 0.0100 1.421 0.0100 -HQP CAJ CAD SINGLE y 1.361 0.0115 1.361 0.0115 -HQP CAD CAC DOUBLE y 1.401 0.0132 1.401 0.0132 -HQP CAC CAI SINGLE y 1.363 0.0103 1.363 0.0103 -HQP CAI C4 DOUBLE y 1.410 0.0100 1.410 0.0100 -HQP C4 N3 SINGLE y 1.369 0.0100 1.369 0.0100 -HQP N3 C2 DOUBLE y 1.344 0.0100 1.344 0.0100 -HQP C2 NAQ SINGLE n 1.414 0.0200 1.414 0.0200 -HQP NAQ CAU DOUBLE n 1.293 0.0100 1.293 0.0100 -HQP CAU CAG SINGLE n 1.382 0.0185 1.382 0.0185 -HQP CAU CAH SINGLE n 1.382 0.0185 1.382 0.0185 -HQP CAG CAE DOUBLE n 1.327 0.0105 1.327 0.0105 -HQP CAE CAT SINGLE n 1.495 0.0200 1.495 0.0200 -HQP CAT CAB SINGLE n 1.483 0.0150 1.483 0.0150 -HQP CAT CAF SINGLE n 1.495 0.0200 1.495 0.0200 -HQP CAB NAA TRIPLE n 1.149 0.0200 1.149 0.0200 -HQP CAF CAH DOUBLE n 1.327 0.0105 1.327 0.0105 -HQP CAL HAL1 SINGLE n 1.089 0.0100 0.990 0.0100 -HQP CAL HAL2 SINGLE n 1.089 0.0100 0.990 0.0100 -HQP CAM HAM1 SINGLE n 1.089 0.0100 0.990 0.0100 -HQP CAM HAM2 SINGLE n 1.089 0.0100 0.990 0.0100 -HQP CBB HBB SINGLE n 1.089 0.0100 0.968 0.0200 -HQP CAK HAK SINGLE n 1.082 0.0130 0.942 0.0153 -HQP NAS HAS SINGLE n 1.016 0.0100 0.886 0.0200 -HQP NAR HAR SINGLE n 1.016 0.0100 0.875 0.0200 -HQP CAJ HAJ SINGLE n 1.082 0.0130 0.949 0.0200 -HQP CAD HAD SINGLE n 1.082 0.0130 0.944 0.0184 -HQP CAC HAC SINGLE n 1.082 0.0130 0.944 0.0200 -HQP CAI HAI SINGLE n 1.082 0.0130 0.943 0.0197 -HQP CAG HAG SINGLE n 1.082 0.0130 0.937 0.0149 -HQP CAE HAE SINGLE n 1.082 0.0130 0.947 0.0200 -HQP CAT HAT SINGLE n 1.089 0.0100 0.987 0.0172 -HQP CAF HAF SINGLE n 1.082 0.0130 0.947 0.0200 -HQP CAH HAH SINGLE n 1.082 0.0130 0.937 0.0149 +HQP CAL CAM SINGLE n 1.464 0.0103 1.464 0.0103 +HQP CAL CBB SINGLE n 1.490 0.0175 1.490 0.0175 +HQP CAM CBB SINGLE n 1.490 0.0175 1.490 0.0175 +HQP CBB CAX SINGLE n 1.474 0.0100 1.474 0.0100 +HQP CAX CAK DOUBLE y 1.381 0.0182 1.381 0.0182 +HQP CAX NAS SINGLE y 1.344 0.0100 1.344 0.0100 +HQP CAK CAV SINGLE y 1.403 0.0100 1.403 0.0100 +HQP NAS NAN SINGLE y 1.357 0.0116 1.357 0.0116 +HQP NAN CAV DOUBLE y 1.335 0.0100 1.335 0.0100 +HQP CAV NAR SINGLE n 1.388 0.0123 1.388 0.0123 +HQP NAR C6 SINGLE n 1.363 0.0138 1.363 0.0138 +HQP C6 N1 DOUBLE y 1.339 0.0118 1.339 0.0118 +HQP C6 C5 SINGLE y 1.439 0.0100 1.439 0.0100 +HQP N1 C2 SINGLE y 1.332 0.0137 1.332 0.0137 +HQP C5 CAJ DOUBLE y 1.417 0.0128 1.417 0.0128 +HQP C5 C4 SINGLE y 1.419 0.0100 1.419 0.0100 +HQP CAJ CAD SINGLE y 1.371 0.0100 1.371 0.0100 +HQP CAD CAC DOUBLE y 1.401 0.0145 1.401 0.0145 +HQP CAC CAI SINGLE y 1.364 0.0110 1.364 0.0110 +HQP CAI C4 DOUBLE y 1.410 0.0100 1.410 0.0100 +HQP C4 N3 SINGLE y 1.381 0.0100 1.381 0.0100 +HQP N3 C2 DOUBLE y 1.326 0.0172 1.326 0.0172 +HQP C2 NAQ SINGLE n 1.370 0.0127 1.370 0.0127 +HQP NAQ CAU DOUBLE n 1.290 0.0100 1.290 0.0100 +HQP CAU CAG SINGLE n 1.403 0.0200 1.403 0.0200 +HQP CAU CAH SINGLE n 1.403 0.0200 1.403 0.0200 +HQP CAG CAE DOUBLE n 1.329 0.0135 1.329 0.0135 +HQP CAE CAT SINGLE n 1.498 0.0200 1.498 0.0200 +HQP CAT CAB SINGLE n 1.492 0.0100 1.492 0.0100 +HQP CAT CAF SINGLE n 1.498 0.0200 1.498 0.0200 +HQP CAB NAA TRIPLE n 1.136 0.0200 1.136 0.0200 +HQP CAF CAH DOUBLE n 1.329 0.0135 1.329 0.0135 +HQP CAL HAL1 SINGLE n 1.092 0.0100 0.975 0.0100 +HQP CAL HAL2 SINGLE n 1.092 0.0100 0.975 0.0100 +HQP CAM HAM1 SINGLE n 1.092 0.0100 0.975 0.0100 +HQP CAM HAM2 SINGLE n 1.092 0.0100 0.975 0.0100 +HQP CBB HBB SINGLE n 1.092 0.0100 0.987 0.0103 +HQP CAK HAK SINGLE n 1.085 0.0150 0.940 0.0147 +HQP NAS HAS SINGLE n 1.013 0.0120 0.881 0.0200 +HQP NAR HAR SINGLE n 1.013 0.0120 0.868 0.0200 +HQP CAJ HAJ SINGLE n 1.085 0.0150 0.942 0.0200 +HQP CAD HAD SINGLE n 1.085 0.0150 0.944 0.0200 +HQP CAC HAC SINGLE n 1.085 0.0150 0.944 0.0200 +HQP CAI HAI SINGLE n 1.085 0.0150 0.944 0.0200 +HQP CAG HAG SINGLE n 1.085 0.0150 0.942 0.0156 +HQP CAE HAE SINGLE n 1.085 0.0150 0.930 0.0100 +HQP CAT HAT SINGLE n 1.092 0.0100 0.981 0.0177 +HQP CAF HAF SINGLE n 1.085 0.0150 0.930 0.0100 +HQP CAH HAH SINGLE n 1.085 0.0150 0.942 0.0156 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -132,89 +183,90 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HQP CAM CAL CBB 60.447 1.50 -HQP CAM CAL HAL1 117.770 1.50 -HQP CAM CAL HAL2 117.770 1.50 -HQP CBB CAL HAL1 117.721 1.50 -HQP CBB CAL HAL2 117.721 1.50 -HQP HAL1 CAL HAL2 115.244 1.51 -HQP CAL CAM CBB 60.447 1.50 -HQP CAL CAM HAM1 117.770 1.50 -HQP CAL CAM HAM2 117.770 1.50 -HQP CBB CAM HAM1 117.721 1.50 -HQP CBB CAM HAM2 117.721 1.50 -HQP HAM1 CAM HAM2 115.244 1.51 -HQP CAL CBB CAM 59.041 1.50 -HQP CAL CBB CAX 119.528 1.50 -HQP CAL CBB HBB 115.981 1.50 -HQP CAM CBB CAX 119.528 1.50 -HQP CAM CBB HBB 115.981 1.50 -HQP CAX CBB HBB 115.379 1.50 -HQP CBB CAX CAK 129.589 3.00 -HQP CBB CAX NAS 123.710 3.00 -HQP CAK CAX NAS 106.700 1.50 -HQP CAX CAK CAV 107.529 2.27 -HQP CAX CAK HAK 125.278 1.50 -HQP CAV CAK HAK 127.193 1.50 -HQP CAX NAS NAN 110.037 1.50 -HQP CAX NAS HAS 127.590 3.00 -HQP NAN NAS HAS 122.373 3.00 -HQP NAS NAN CAV 104.654 1.50 -HQP CAK CAV NAN 111.080 1.50 -HQP CAK CAV NAR 127.959 3.00 -HQP NAN CAV NAR 120.961 3.00 -HQP CAV NAR C6 127.228 3.00 -HQP CAV NAR HAR 116.577 2.55 -HQP C6 NAR HAR 116.195 2.10 -HQP NAR C6 N1 117.747 3.00 -HQP NAR C6 C5 121.153 1.50 -HQP N1 C6 C5 121.100 1.50 -HQP C6 N1 C2 117.883 1.50 -HQP C6 C5 CAJ 124.026 1.72 -HQP C6 C5 C4 116.690 1.50 -HQP CAJ C5 C4 119.284 1.50 -HQP C5 CAJ CAD 120.642 1.50 -HQP C5 CAJ HAJ 119.580 1.50 -HQP CAD CAJ HAJ 119.779 1.50 -HQP CAJ CAD CAC 120.287 1.50 -HQP CAJ CAD HAD 119.885 1.50 -HQP CAC CAD HAD 119.828 1.50 -HQP CAD CAC CAI 120.682 1.50 -HQP CAD CAC HAC 119.732 1.50 -HQP CAI CAC HAC 119.585 1.50 -HQP CAC CAI C4 120.196 1.50 -HQP CAC CAI HAI 120.186 1.50 -HQP C4 CAI HAI 119.618 1.50 -HQP C5 C4 CAI 118.909 1.50 -HQP C5 C4 N3 121.677 1.50 -HQP CAI C4 N3 119.414 1.50 -HQP C4 N3 C2 119.052 1.50 -HQP N1 C2 N3 123.598 1.50 -HQP N1 C2 NAQ 118.201 3.00 -HQP N3 C2 NAQ 118.201 3.00 -HQP C2 NAQ CAU 122.693 2.96 -HQP NAQ CAU CAG 120.909 3.00 -HQP NAQ CAU CAH 120.909 3.00 -HQP CAG CAU CAH 118.183 1.66 -HQP CAU CAG CAE 120.856 1.50 -HQP CAU CAG HAG 119.787 1.50 -HQP CAE CAG HAG 119.357 1.50 -HQP CAG CAE CAT 121.676 3.00 -HQP CAG CAE HAE 119.849 1.51 -HQP CAT CAE HAE 118.474 2.18 -HQP CAE CAT CAB 108.942 2.57 -HQP CAE CAT CAF 112.879 3.00 -HQP CAE CAT HAT 106.710 3.00 -HQP CAB CAT CAF 108.942 2.57 -HQP CAB CAT HAT 107.865 1.50 -HQP CAF CAT HAT 106.710 3.00 -HQP CAT CAB NAA 177.116 1.87 -HQP CAT CAF CAH 121.676 3.00 -HQP CAT CAF HAF 118.474 2.18 -HQP CAH CAF HAF 119.849 1.51 -HQP CAU CAH CAF 120.856 1.50 -HQP CAU CAH HAH 119.787 1.50 -HQP CAF CAH HAH 119.357 1.50 +HQP CAM CAL CBB 60.499 1.50 +HQP CAM CAL HAL1 117.574 1.50 +HQP CAM CAL HAL2 117.574 1.50 +HQP CBB CAL HAL1 117.725 1.50 +HQP CBB CAL HAL2 117.725 1.50 +HQP HAL1 CAL HAL2 115.802 3.00 +HQP CAL CAM CBB 60.499 1.50 +HQP CAL CAM HAM1 117.574 1.50 +HQP CAL CAM HAM2 117.574 1.50 +HQP CBB CAM HAM1 117.725 1.50 +HQP CBB CAM HAM2 117.725 1.50 +HQP HAM1 CAM HAM2 115.802 3.00 +HQP CAL CBB CAM 59.002 1.50 +HQP CAL CBB CAX 120.404 1.50 +HQP CAL CBB HBB 115.109 1.50 +HQP CAM CBB CAX 120.404 1.50 +HQP CAM CBB HBB 115.109 1.50 +HQP CAX CBB HBB 115.201 1.50 +HQP CBB CAX CAK 129.607 3.00 +HQP CBB CAX NAS 124.215 3.00 +HQP CAK CAX NAS 106.178 1.50 +HQP CAX CAK CAV 109.046 3.00 +HQP CAX CAK HAK 124.350 1.50 +HQP CAV CAK HAK 126.605 1.50 +HQP CAX NAS NAN 109.552 1.69 +HQP CAX NAS HAS 127.659 3.00 +HQP NAN NAS HAS 122.790 3.00 +HQP NAS NAN CAV 104.177 1.50 +HQP CAK CAV NAN 111.048 2.48 +HQP CAK CAV NAR 127.819 3.00 +HQP NAN CAV NAR 121.133 3.00 +HQP CAV NAR C6 125.037 3.00 +HQP CAV NAR HAR 117.822 3.00 +HQP C6 NAR HAR 117.141 3.00 +HQP NAR C6 N1 117.453 3.00 +HQP NAR C6 C5 121.147 1.50 +HQP N1 C6 C5 121.400 1.50 +HQP C6 N1 C2 118.011 1.50 +HQP C6 C5 CAJ 123.498 1.50 +HQP C6 C5 C4 117.132 1.50 +HQP CAJ C5 C4 119.370 1.50 +HQP C5 CAJ CAD 120.337 1.50 +HQP C5 CAJ HAJ 119.927 1.50 +HQP CAD CAJ HAJ 119.736 1.50 +HQP CAJ CAD CAC 120.314 1.50 +HQP CAJ CAD HAD 119.858 1.50 +HQP CAC CAD HAD 119.828 1.50 +HQP CAD CAC CAI 120.708 1.50 +HQP CAD CAC HAC 119.727 1.50 +HQP CAI CAC HAC 119.565 1.50 +HQP CAC CAI C4 120.205 1.50 +HQP CAC CAI HAI 120.149 1.50 +HQP C4 CAI HAI 119.645 1.50 +HQP C5 C4 CAI 119.067 1.50 +HQP C5 C4 N3 122.076 1.50 +HQP CAI C4 N3 118.857 1.50 +HQP C4 N3 C2 117.515 1.50 +HQP N1 C2 N3 123.866 2.35 +HQP N1 C2 NAQ 118.067 3.00 +HQP N3 C2 NAQ 118.067 3.00 +HQP C2 NAQ CAU 123.301 3.00 +HQP NAQ CAU CAG 121.309 3.00 +HQP NAQ CAU CAH 121.309 3.00 +HQP CAG CAU CAH 117.382 2.98 +HQP CAU CAG CAE 120.919 1.50 +HQP CAU CAG HAG 119.477 3.00 +HQP CAE CAG HAG 119.604 1.50 +HQP CAG CAE CAT 122.487 3.00 +HQP CAG CAE HAE 119.544 1.50 +HQP CAT CAE HAE 117.969 3.00 +HQP CAE CAT CAB 109.351 3.00 +HQP CAE CAT CAF 114.694 3.00 +HQP CAE CAT HAT 106.211 3.00 +HQP CAB CAT CAF 109.351 3.00 +HQP CAB CAT HAT 107.876 1.50 +HQP CAF CAT HAT 106.211 3.00 +HQP CAT CAB NAA 180.000 3.00 +HQP CAT CAF CAH 122.487 3.00 +HQP CAT CAF HAF 117.969 3.00 +HQP CAH CAF HAF 119.544 1.50 +HQP CAU CAH CAF 120.919 1.50 +HQP CAU CAH HAH 119.477 3.00 +HQP CAF CAH HAH 119.604 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -225,33 +277,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HQP const_sp2_sp2_4 NAQ C2 N1 C6 180.000 5.0 2 -HQP const_15 C6 C5 CAJ CAD 180.000 10.0 2 -HQP const_10 CAI C4 C5 C6 180.000 10.0 2 -HQP const_17 CAC CAD CAJ C5 0.000 10.0 2 -HQP const_21 CAI CAC CAD CAJ 0.000 10.0 2 -HQP const_25 CAD CAC CAI C4 0.000 10.0 2 -HQP const_29 C5 C4 CAI CAC 0.000 10.0 2 -HQP const_sp2_sp2_7 C5 C4 N3 C2 0.000 5.0 2 -HQP const_sp2_sp2_6 NAQ C2 N3 C4 180.000 5.0 2 -HQP sp2_sp2_24 CAH CAU NAQ C2 0.000 5.0 2 -HQP sp2_sp2_26 CAF CAH CAU NAQ 180.000 5.0 2 -HQP sp2_sp2_2 CAE CAG CAU NAQ 180.000 5.0 2 -HQP sp2_sp2_26 N3 C2 N1 C6 180.000 5.0 2 -HQP sp2_sp2_5 CAT CAE CAG CAU 0.000 5.0 2 -HQP sp2_sp3_3 CAG CAE CAT CAB -120.000 10.0 6 -HQP sp2_sp3_8 CAH CAF CAT CAB 120.000 10.0 6 -HQP sp2_sp2_9 CAT CAF CAH CAU 0.000 5.0 2 -HQP sp2_sp3_17 NAS CAX CBB CAL 90.000 10.0 6 -HQP const_34 CAV CAK CAX CBB 180.000 10.0 2 -HQP sp2_sp2_14 CAK CAV NAR HAR 0.000 5.0 2 -HQP const_38 CAX CAK CAV NAR 180.000 10.0 2 -HQP const_43 CAV NAN NAS CAX 0.000 10.0 2 -HQP const_42 NAR CAV NAN NAS 180.000 10.0 2 -HQP sp2_sp2_16 NAN CAV NAR HAR 180.000 5.0 2 -HQP const_50 C4 C5 C6 NAR 180.000 10.0 2 -HQP const_sp2_sp2_2 NAR C6 N1 C2 180.000 5.0 2 -HQP sp2_sp2_23 CAG CAU NAQ C2 180.000 5.0 2 +HQP const_0 NAQ C2 N1 C6 180.000 0.0 1 +HQP const_1 C6 C5 CAJ CAD 180.000 0.0 1 +HQP const_2 CAI C4 C5 C6 180.000 0.0 1 +HQP const_3 CAC CAD CAJ C5 0.000 0.0 1 +HQP const_4 CAI CAC CAD CAJ 0.000 0.0 1 +HQP const_5 CAD CAC CAI C4 0.000 0.0 1 +HQP const_6 C5 C4 CAI CAC 0.000 0.0 1 +HQP const_7 C5 C4 N3 C2 0.000 0.0 1 +HQP const_8 NAQ C2 N3 C4 180.000 0.0 1 +HQP sp2_sp2_1 N3 C2 NAQ CAU 0.000 5.0 2 +HQP sp2_sp2_2 CAH CAU NAQ C2 0.000 5.0 2 +HQP sp2_sp2_3 CAE CAG CAU NAQ 180.000 5.0 1 +HQP sp2_sp2_4 HAH CAH CAU CAG 180.000 5.0 1 +HQP sp2_sp2_5 CAT CAE CAG CAU 0.000 5.0 1 +HQP sp2_sp3_1 CAG CAE CAT CAB -120.000 20.0 6 +HQP sp2_sp3_2 CAH CAF CAT CAB 120.000 20.0 6 +HQP sp2_sp2_6 CAT CAF CAH CAU 0.000 5.0 1 +HQP sp2_sp3_3 CAK CAX CBB HBB 30.000 20.0 6 +HQP const_9 CAV CAK CAX CBB 180.000 0.0 1 +HQP const_10 CBB CAX NAS HAS 0.000 0.0 1 +HQP const_11 CAX CAK CAV NAR 180.000 0.0 1 +HQP const_12 CAV NAN NAS CAX 0.000 0.0 1 +HQP const_13 NAR CAV NAN NAS 180.000 0.0 1 +HQP sp2_sp2_7 CAK CAV NAR HAR 0.000 5.0 2 +HQP sp2_sp2_8 N1 C6 NAR HAR 180.000 5.0 2 +HQP const_14 NAR C6 N1 C2 180.000 0.0 1 +HQP sp2_sp2_9 N1 C2 NAQ CAU 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -260,81 +313,122 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -HQP chir_1 CBB CAX CAL CAM both -HQP chir_2 CAT CAB CAE CAF both +HQP chir_1 CBB CAX CAL CAM both +HQP chir_2 CAT CAB CAE CAF both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HQP plan-1 C2 0.020 -HQP plan-1 C4 0.020 -HQP plan-1 C5 0.020 -HQP plan-1 C6 0.020 -HQP plan-1 CAC 0.020 -HQP plan-1 CAD 0.020 -HQP plan-1 CAI 0.020 -HQP plan-1 CAJ 0.020 -HQP plan-1 HAC 0.020 -HQP plan-1 HAD 0.020 -HQP plan-1 HAI 0.020 -HQP plan-1 HAJ 0.020 -HQP plan-1 N1 0.020 -HQP plan-1 N3 0.020 -HQP plan-1 NAQ 0.020 -HQP plan-1 NAR 0.020 -HQP plan-2 CAK 0.020 -HQP plan-2 CAV 0.020 -HQP plan-2 CAX 0.020 -HQP plan-2 CBB 0.020 -HQP plan-2 HAK 0.020 -HQP plan-2 HAS 0.020 -HQP plan-2 NAN 0.020 -HQP plan-2 NAR 0.020 -HQP plan-2 NAS 0.020 -HQP plan-3 C6 0.020 -HQP plan-3 CAV 0.020 -HQP plan-3 HAR 0.020 -HQP plan-3 NAR 0.020 -HQP plan-4 CAG 0.020 -HQP plan-4 CAH 0.020 -HQP plan-4 CAU 0.020 -HQP plan-4 NAQ 0.020 -HQP plan-5 CAE 0.020 -HQP plan-5 CAG 0.020 -HQP plan-5 CAU 0.020 -HQP plan-5 HAG 0.020 -HQP plan-6 CAE 0.020 -HQP plan-6 CAG 0.020 -HQP plan-6 CAT 0.020 -HQP plan-6 HAE 0.020 -HQP plan-7 CAF 0.020 -HQP plan-7 CAH 0.020 -HQP plan-7 CAT 0.020 -HQP plan-7 HAF 0.020 -HQP plan-8 CAF 0.020 -HQP plan-8 CAH 0.020 -HQP plan-8 CAU 0.020 -HQP plan-8 HAH 0.020 +HQP plan-1 C2 0.020 +HQP plan-1 C4 0.020 +HQP plan-1 C5 0.020 +HQP plan-1 C6 0.020 +HQP plan-1 CAI 0.020 +HQP plan-1 CAJ 0.020 +HQP plan-1 N1 0.020 +HQP plan-1 N3 0.020 +HQP plan-1 NAQ 0.020 +HQP plan-1 NAR 0.020 +HQP plan-2 C4 0.020 +HQP plan-2 C5 0.020 +HQP plan-2 C6 0.020 +HQP plan-2 CAC 0.020 +HQP plan-2 CAD 0.020 +HQP plan-2 CAI 0.020 +HQP plan-2 CAJ 0.020 +HQP plan-2 HAC 0.020 +HQP plan-2 HAD 0.020 +HQP plan-2 HAI 0.020 +HQP plan-2 HAJ 0.020 +HQP plan-2 N3 0.020 +HQP plan-3 CAK 0.020 +HQP plan-3 CAV 0.020 +HQP plan-3 CAX 0.020 +HQP plan-3 CBB 0.020 +HQP plan-3 HAK 0.020 +HQP plan-3 HAS 0.020 +HQP plan-3 NAN 0.020 +HQP plan-3 NAR 0.020 +HQP plan-3 NAS 0.020 +HQP plan-4 C6 0.020 +HQP plan-4 CAV 0.020 +HQP plan-4 HAR 0.020 +HQP plan-4 NAR 0.020 +HQP plan-5 CAG 0.020 +HQP plan-5 CAH 0.020 +HQP plan-5 CAU 0.020 +HQP plan-5 NAQ 0.020 +HQP plan-6 CAE 0.020 +HQP plan-6 CAG 0.020 +HQP plan-6 CAU 0.020 +HQP plan-6 HAG 0.020 +HQP plan-7 CAE 0.020 +HQP plan-7 CAG 0.020 +HQP plan-7 CAT 0.020 +HQP plan-7 HAE 0.020 +HQP plan-8 CAF 0.020 +HQP plan-8 CAH 0.020 +HQP plan-8 CAT 0.020 +HQP plan-8 HAF 0.020 +HQP plan-9 CAF 0.020 +HQP plan-9 CAH 0.020 +HQP plan-9 CAU 0.020 +HQP plan-9 HAH 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HQP ring-1 CAL NO +HQP ring-1 CAM NO +HQP ring-1 CBB NO +HQP ring-2 C6 YES +HQP ring-2 N1 YES +HQP ring-2 C5 YES +HQP ring-2 C4 YES +HQP ring-2 N3 YES +HQP ring-2 C2 YES +HQP ring-3 C5 YES +HQP ring-3 CAJ YES +HQP ring-3 CAD YES +HQP ring-3 CAC YES +HQP ring-3 CAI YES +HQP ring-3 C4 YES +HQP ring-4 CAU NO +HQP ring-4 CAG NO +HQP ring-4 CAE NO +HQP ring-4 CAT NO +HQP ring-4 CAF NO +HQP ring-4 CAH NO +HQP ring-5 CAX YES +HQP ring-5 CAK YES +HQP ring-5 NAS YES +HQP ring-5 NAN YES +HQP ring-5 CAV YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -HQP SMILES ACDLabs 10.04 N#CC5C=C/C(=N/c2nc1c(cccc1)c(n2)Nc3nnc(c3)C4CC4)C=C5 -HQP SMILES_CANONICAL CACTVS 3.341 N#CC1C=CC(C=C1)=Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2 -HQP SMILES CACTVS 3.341 N#CC1C=CC(C=C1)=Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2 -HQP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(nc(n2)N=C3C=CC(C=C3)C#N)Nc4cc([nH]n4)C5CC5 -HQP SMILES "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(nc(n2)N=C3C=CC(C=C3)C#N)Nc4cc([nH]n4)C5CC5 -HQP InChI InChI 1.03 InChI=1S/C21H17N7/c22-12-13-5-9-15(10-6-13)23-21-24-17-4-2-1-3-16(17)20(26-21)25-19-11-18(27-28-19)14-7-8-14/h1-6,9-11,13-14H,7-8H2,(H2,24,25,26,27,28)/b23-15- -HQP InChIKey InChI 1.03 SEECYRBHJSWALR-HAHDFKILSA-N +HQP SMILES ACDLabs 10.04 "N#CC5C=C/C(=N/c2nc1c(cccc1)c(n2)Nc3nnc(c3)C4CC4)C=C5" +HQP SMILES_CANONICAL CACTVS 3.341 "N#CC1C=CC(C=C1)=Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2" +HQP SMILES CACTVS 3.341 "N#CC1C=CC(C=C1)=Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2" +HQP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(nc(n2)N=C3C=CC(C=C3)C#N)Nc4cc([nH]n4)C5CC5" +HQP SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(nc(n2)N=C3C=CC(C=C3)C#N)Nc4cc([nH]n4)C5CC5" +HQP InChI InChI 1.03 "InChI=1S/C21H17N7/c22-12-13-5-9-15(10-6-13)23-21-24-17-4-2-1-3-16(17)20(26-21)25-19-11-18(27-28-19)14-7-8-14/h1-6,9-11,13-14H,7-8H2,(H2,24,25,26,27,28)/b23-15-" +HQP InChIKey InChI 1.03 SEECYRBHJSWALR-HAHDFKILSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HQP acedrg 243 "dictionary generator" -HQP acedrg_database 11 "data source" -HQP rdkit 2017.03.2 "Chemoinformatics tool" -HQP refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HQP acedrg 326 "dictionary generator" +HQP acedrg_database 12 "data source" +HQP rdkit 2023.03.3 "Chemoinformatics tool" +HQP servalcat 0.4.120 'optimization tool' diff --git a/h/HR0.cif b/h/HR0.cif index 94545c4a2..fe9e44605 100644 --- a/h/HR0.cif +++ b/h/HR0.cif @@ -7,78 +7,108 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HR0 HR0 5-hydroxy-2-methylpyrazolo[1,5-a]pyrido[3,2-e]pyrimidine-3-carbonitrile NON-POLYMER 24 17 . +HR0 HR0 "5-hydroxy-2-methylpyrazolo[1,5-a]pyrido[3,2-e]pyrimidine-3-carbonitrile" NON-POLYMER 24 17 . data_comp_HR0 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HR0 C10 C CR66 0 9.274 -1.999 20.887 -HR0 C11 C CR6 0 10.126 -0.857 20.494 -HR0 C14 C CR56 0 9.977 -1.460 18.291 -HR0 C1 C CH3 0 9.291 -3.016 15.030 -HR0 C2 C CR5 0 9.448 -2.543 16.438 -HR0 C5 C CR66 0 8.804 -2.846 19.882 -HR0 C7 C CR16 0 7.682 -4.177 21.370 -HR0 C8 C CR16 0 8.092 -3.401 22.450 -HR0 C9 C CR16 0 8.895 -2.301 22.214 -HR0 C15 C CR5 0 10.151 -1.459 16.913 -HR0 C16 C CSP 0 10.902 -0.526 16.150 -HR0 N3 N NRD5 0 8.845 -3.221 17.438 -HR0 N4 N NT 0 9.188 -2.531 18.581 -HR0 N6 N NRD6 0 8.028 -3.910 20.104 -HR0 N13 N NRD6 0 10.474 -0.591 19.203 -HR0 N17 N NSP 0 11.497 0.254 15.552 -HR0 O12 O OH1 0 10.560 -0.063 21.487 -HR0 H11 H H 0 9.185 -3.980 15.020 -HR0 H12 H H 0 10.077 -2.774 14.516 -HR0 H13 H H 0 8.508 -2.603 14.633 -HR0 H71 H H 0 7.132 -4.929 21.537 -HR0 H81 H H 0 7.826 -3.623 23.328 -HR0 H91 H H 0 9.188 -1.758 22.926 -HR0 H121 H H 0 9.994 0.371 21.970 +HR0 C10 C1 C CR66 0 1.076 0.370 -1.500 +HR0 C11 C2 C CR6 0 -0.126 -0.152 -2.198 +HR0 C14 C3 C CR56 0 -1.206 -0.338 -0.135 +HR0 C1 C4 C CH3 0 -2.284 -0.369 3.390 +HR0 C2 C5 C CR5 0 -1.674 -0.284 2.032 +HR0 C5 C6 C CR66 0 1.019 0.496 -0.107 +HR0 C7 C7 C CR16 0 3.178 1.310 -0.041 +HR0 C8 C8 C CR16 0 3.316 1.217 -1.414 +HR0 C9 C9 C CR16 0 2.263 0.745 -2.147 +HR0 C15 C10 C CR5 0 -2.199 -0.609 0.813 +HR0 C16 C11 C CSP 0 -3.498 -1.122 0.547 +HR0 N3 N1 N N20 0 -0.424 0.168 1.885 +HR0 N4 N2 N NH0 0 -0.126 0.138 0.552 +HR0 N6 N3 N N20 0 2.065 0.962 0.603 +HR0 N13 N4 N N20 0 -1.223 -0.487 -1.479 +HR0 N17 N5 N NSP 0 -4.542 -1.535 0.333 +HR0 O12 O1 O OH1 0 -0.185 -0.311 -3.489 +HR0 H11 H11 H H 0 -1.592 -0.530 4.048 +HR0 H12 H12 H H 0 -2.925 -1.095 3.414 +HR0 H13 H13 H H 0 -2.736 0.464 3.596 +HR0 H71 H71 H H 0 3.905 1.635 0.464 +HR0 H81 H81 H H 0 4.122 1.473 -1.837 +HR0 H91 H91 H H 0 2.333 0.673 -3.081 +HR0 H121 H121 H H 0 0.500 -0.105 -3.955 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HR0 C10 C[6,6a](C[6,6a]N[5a,6]N[6a])(C[6a]C[6a]H)(C[6]N[6]O){1|H<1>,1|N<2>,2|C<3>} +HR0 C11 C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5a,6])(OH){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +HR0 C14 C[5a,6](N[5a,6]C[6,6a]N[5a])(C[5a]C[5a]C)(N[6]C[6]){1|C<3>,1|C<4>,1|N<2>,1|O<2>} +HR0 C1 C(C[5a]C[5a]N[5a])(H)3 +HR0 C2 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(CH3){1|C<3>,1|N<2>} +HR0 C5 C[6,6a](N[5a,6]C[5a,6]N[5a])(C[6,6a]C[6a]C[6])(N[6a]C[6a]){1|N<2>,1|O<2>,2|H<1>,3|C<3>} +HR0 C7 C[6a](N[6a]C[6,6a])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +HR0 C8 C[6a](C[6a]C[6,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +HR0 C9 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,1|O<2>,2|N<2>} +HR0 C15 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]C)(CN){2|C<3>} +HR0 C16 C(C[5a]C[5a,6]C[5a])(N) +HR0 N3 N[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C){1|C<2>,1|C<3>,2|N<2>} +HR0 N4 N[5a,6](C[6,6a]C[6,6a]N[6a])(C[5a,6]C[5a]N[6])(N[5a]C[5a]){1|C<2>,1|C<4>,3|C<3>} +HR0 N6 N[6a](C[6,6a]C[6,6a]N[5a,6])(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +HR0 N13 N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6,6a]O){1|C<2>,1|N<2>,3|C<3>} +HR0 N17 N(CC[5a]) +HR0 O12 O(C[6]C[6,6a]N[6])(H) +HR0 H11 H(CC[5a]HH) +HR0 H12 H(CC[5a]HH) +HR0 H13 H(CC[5a]HH) +HR0 H71 H(C[6a]C[6a]N[6a]) +HR0 H81 H(C[6a]C[6a]2) +HR0 H91 H(C[6a]C[6,6a]C[6a]) +HR0 H121 H(OC[6]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HR0 C1 C2 SINGLE n 1.494 0.0100 1.494 0.0100 -HR0 C16 N17 TRIPLE n 1.149 0.0200 1.149 0.0200 -HR0 C15 C16 SINGLE n 1.420 0.0100 1.420 0.0100 -HR0 C2 C15 SINGLE y 1.358 0.0182 1.358 0.0182 -HR0 C2 N3 DOUBLE y 1.327 0.0199 1.327 0.0199 -HR0 C14 C15 DOUBLE y 1.399 0.0200 1.399 0.0200 -HR0 N3 N4 SINGLE y 1.382 0.0163 1.382 0.0163 -HR0 C14 N4 SINGLE y 1.370 0.0142 1.370 0.0142 -HR0 C14 N13 SINGLE y 1.345 0.0116 1.345 0.0116 -HR0 C5 N4 SINGLE y 1.390 0.0200 1.390 0.0200 -HR0 C11 N13 DOUBLE y 1.332 0.0200 1.332 0.0200 -HR0 C5 N6 SINGLE y 1.333 0.0100 1.333 0.0100 -HR0 C10 C5 DOUBLE y 1.397 0.0100 1.397 0.0100 -HR0 C7 N6 DOUBLE y 1.331 0.0117 1.331 0.0117 -HR0 C10 C11 SINGLE y 1.472 0.0100 1.472 0.0100 -HR0 C11 O12 SINGLE n 1.341 0.0200 1.341 0.0200 -HR0 C10 C9 SINGLE y 1.408 0.0132 1.408 0.0132 -HR0 C7 C8 SINGLE y 1.384 0.0100 1.384 0.0100 -HR0 C8 C9 DOUBLE y 1.370 0.0149 1.370 0.0149 -HR0 C1 H11 SINGLE n 1.089 0.0100 0.970 0.0153 -HR0 C1 H12 SINGLE n 1.089 0.0100 0.970 0.0153 -HR0 C1 H13 SINGLE n 1.089 0.0100 0.970 0.0153 -HR0 C7 H71 SINGLE n 1.082 0.0130 0.947 0.0100 -HR0 C8 H81 SINGLE n 1.082 0.0130 0.944 0.0125 -HR0 C9 H91 SINGLE n 1.082 0.0130 0.943 0.0185 +HR0 C1 C2 SINGLE n 1.491 0.0124 1.491 0.0124 +HR0 C16 N17 TRIPLE n 1.143 0.0100 1.143 0.0100 +HR0 C15 C16 SINGLE n 1.421 0.0100 1.421 0.0100 +HR0 C2 C15 SINGLE y 1.366 0.0188 1.366 0.0188 +HR0 C2 N3 DOUBLE y 1.333 0.0200 1.333 0.0200 +HR0 C14 C15 DOUBLE y 1.403 0.0200 1.403 0.0200 +HR0 N3 N4 SINGLE y 1.363 0.0169 1.363 0.0169 +HR0 C14 N4 SINGLE y 1.368 0.0149 1.368 0.0149 +HR0 C14 N13 SINGLE n 1.350 0.0100 1.350 0.0100 +HR0 C5 N4 SINGLE n 1.369 0.0100 1.369 0.0100 +HR0 C11 N13 DOUBLE n 1.333 0.0200 1.333 0.0200 +HR0 C5 N6 SINGLE y 1.346 0.0121 1.346 0.0121 +HR0 C10 C5 DOUBLE y 1.400 0.0122 1.400 0.0122 +HR0 C7 N6 DOUBLE y 1.331 0.0172 1.331 0.0172 +HR0 C10 C11 SINGLE n 1.446 0.0200 1.446 0.0200 +HR0 C11 O12 SINGLE n 1.282 0.0200 1.282 0.0200 +HR0 C10 C9 SINGLE y 1.398 0.0136 1.398 0.0136 +HR0 C7 C8 SINGLE y 1.383 0.0100 1.383 0.0100 +HR0 C8 C9 DOUBLE y 1.368 0.0144 1.368 0.0144 +HR0 C1 H11 SINGLE n 1.092 0.0100 0.969 0.0140 +HR0 C1 H12 SINGLE n 1.092 0.0100 0.969 0.0140 +HR0 C1 H13 SINGLE n 1.092 0.0100 0.969 0.0140 +HR0 C7 H71 SINGLE n 1.085 0.0150 0.943 0.0197 +HR0 C8 H81 SINGLE n 1.085 0.0150 0.945 0.0100 +HR0 C9 H91 SINGLE n 1.085 0.0150 0.942 0.0180 HR0 O12 H121 SINGLE n 0.966 0.0059 0.861 0.0200 loop_ @@ -88,47 +118,47 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HR0 C5 C10 C11 119.032 1.74 -HR0 C5 C10 C9 118.490 1.50 -HR0 C11 C10 C9 122.479 1.50 -HR0 N13 C11 C10 122.476 2.71 -HR0 N13 C11 O12 121.312 1.80 -HR0 C10 C11 O12 116.213 2.30 -HR0 C15 C14 N4 109.176 1.50 -HR0 C15 C14 N13 127.237 1.50 -HR0 N4 C14 N13 123.587 1.50 -HR0 C2 C1 H11 109.591 1.50 -HR0 C2 C1 H12 109.591 1.50 -HR0 C2 C1 H13 109.591 1.50 -HR0 H11 C1 H12 109.354 1.50 -HR0 H11 C1 H13 109.354 1.50 -HR0 H12 C1 H13 109.354 1.50 -HR0 C1 C2 C15 129.909 2.84 -HR0 C1 C2 N3 120.179 2.32 -HR0 C15 C2 N3 109.912 1.50 -HR0 N4 C5 N6 115.877 1.87 -HR0 N4 C5 C10 119.660 3.00 -HR0 N6 C5 C10 124.463 1.50 -HR0 N6 C7 C8 122.117 1.50 -HR0 N6 C7 H71 118.911 1.50 -HR0 C8 C7 H71 118.972 1.50 -HR0 C7 C8 C9 117.813 1.50 -HR0 C7 C8 H81 121.081 1.50 -HR0 C9 C8 H81 121.106 1.50 -HR0 C10 C9 C8 119.376 1.50 -HR0 C10 C9 H91 119.911 1.50 -HR0 C8 C9 H91 120.714 1.50 -HR0 C16 C15 C2 126.872 2.48 -HR0 C16 C15 C14 126.760 2.25 -HR0 C2 C15 C14 106.368 1.50 -HR0 N17 C16 C15 178.257 1.50 -HR0 C2 N3 N4 104.585 1.50 -HR0 N3 N4 C14 111.210 1.50 -HR0 N3 N4 C5 119.061 1.98 -HR0 C14 N4 C5 120.772 1.58 -HR0 C5 N6 C7 117.741 1.50 -HR0 C14 N13 C11 112.140 1.50 -HR0 C11 O12 H121 120.000 3.00 +HR0 C5 C10 C11 120.005 3.00 +HR0 C5 C10 C9 119.014 1.90 +HR0 C11 C10 C9 120.981 1.50 +HR0 N13 C11 C10 121.513 3.00 +HR0 N13 C11 O12 120.792 1.50 +HR0 C10 C11 O12 117.695 3.00 +HR0 C15 C14 N4 107.581 1.50 +HR0 C15 C14 N13 130.913 3.00 +HR0 N4 C14 N13 121.507 3.00 +HR0 C2 C1 H11 109.603 1.50 +HR0 C2 C1 H12 109.603 1.50 +HR0 C2 C1 H13 109.603 1.50 +HR0 H11 C1 H12 109.316 1.72 +HR0 H11 C1 H13 109.316 1.72 +HR0 H12 C1 H13 109.316 1.72 +HR0 C1 C2 C15 130.270 3.00 +HR0 C1 C2 N3 120.484 3.00 +HR0 C15 C2 N3 109.247 3.00 +HR0 N4 C5 N6 118.956 1.50 +HR0 N4 C5 C10 119.665 1.50 +HR0 N6 C5 C10 121.380 1.50 +HR0 N6 C7 C8 122.818 1.50 +HR0 N6 C7 H71 118.511 1.50 +HR0 C8 C7 H71 118.671 1.50 +HR0 C7 C8 C9 118.464 1.50 +HR0 C7 C8 H81 120.838 1.50 +HR0 C9 C8 H81 120.698 1.50 +HR0 C10 C9 C8 120.042 1.50 +HR0 C10 C9 H91 119.541 1.50 +HR0 C8 C9 H91 120.417 1.50 +HR0 C16 C15 C2 126.722 3.00 +HR0 C16 C15 C14 125.837 3.00 +HR0 C2 C15 C14 107.441 3.00 +HR0 N17 C16 C15 180.000 3.00 +HR0 C2 N3 N4 106.306 3.00 +HR0 N3 N4 C14 109.426 1.50 +HR0 N3 N4 C5 129.623 3.00 +HR0 C14 N4 C5 120.951 3.00 +HR0 C5 N6 C7 118.282 1.50 +HR0 C14 N13 C11 116.360 1.50 +HR0 C11 O12 H121 110.314 3.00 loop_ _chem_comp_tor.comp_id @@ -140,49 +170,76 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HR0 sp2_sp2_10 C5 C10 C11 O12 180.000 5.0 2 -HR0 const_sp2_sp2_1 C11 C10 C5 N4 0.000 5.0 2 -HR0 const_33 C5 C10 C9 C8 0.000 10.0 2 -HR0 const_31 C2 N3 N4 C14 0.000 10.0 2 -HR0 sp2_sp2_8 O12 C11 N13 C14 180.000 5.0 2 -HR0 sp2_sp2_13 N13 C11 O12 H121 180.000 5.0 2 -HR0 const_sp2_sp2_5 C15 C14 N4 N3 0.000 5.0 2 -HR0 sp2_sp2_6 C15 C14 N13 C11 180.000 5.0 2 -HR0 const_22 N4 C14 C15 C16 180.000 10.0 2 -HR0 sp2_sp3_1 C15 C2 C1 H11 150.000 10.0 6 -HR0 const_30 C1 C2 N3 N4 180.000 10.0 2 -HR0 const_28 C16 C15 C2 C1 0.000 10.0 2 -HR0 sp2_sp2_4 N6 C5 N4 N3 0.000 5.0 2 -HR0 const_10 N4 C5 N6 C7 180.000 10.0 2 -HR0 const_11 C8 C7 N6 C5 0.000 10.0 2 -HR0 const_13 N6 C7 C8 C9 0.000 10.0 2 -HR0 const_17 C7 C8 C9 C10 0.000 10.0 2 -HR0 other_tor_1 N17 C16 C15 C2 90.000 10.0 1 +HR0 sp2_sp2_1 C5 C10 C11 O12 180.000 5.0 1 +HR0 const_0 C11 C10 C5 N4 0.000 0.0 1 +HR0 const_1 C5 C10 C9 C8 0.000 0.0 1 +HR0 const_2 C2 N3 N4 C14 0.000 0.0 1 +HR0 sp2_sp2_2 O12 C11 N13 C14 180.000 5.0 1 +HR0 sp2_sp2_3 N13 C11 O12 H121 180.000 5.0 2 +HR0 const_3 C15 C14 N4 N3 0.000 0.0 1 +HR0 sp2_sp2_4 C15 C14 N13 C11 180.000 5.0 1 +HR0 const_4 N4 C14 C15 C16 180.000 0.0 1 +HR0 sp2_sp3_1 C15 C2 C1 H11 150.000 20.0 6 +HR0 const_5 C1 C2 N3 N4 180.000 0.0 1 +HR0 const_6 C16 C15 C2 C1 0.000 0.0 1 +HR0 sp2_sp2_5 N6 C5 N4 N3 0.000 5.0 1 +HR0 const_7 N4 C5 N6 C7 180.000 0.0 1 +HR0 const_8 C8 C7 N6 C5 0.000 0.0 1 +HR0 const_9 N6 C7 C8 C9 0.000 0.0 1 +HR0 const_10 C7 C8 C9 C10 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HR0 plan-1 C1 0.020 HR0 plan-1 C10 0.020 HR0 plan-1 C11 0.020 -HR0 plan-1 C14 0.020 -HR0 plan-1 C15 0.020 -HR0 plan-1 C16 0.020 -HR0 plan-1 C2 0.020 -HR0 plan-1 C5 0.020 -HR0 plan-1 C7 0.020 -HR0 plan-1 C8 0.020 -HR0 plan-1 C9 0.020 +HR0 plan-1 C5 0.020 +HR0 plan-1 C7 0.020 +HR0 plan-1 C8 0.020 +HR0 plan-1 C9 0.020 HR0 plan-1 H71 0.020 HR0 plan-1 H81 0.020 HR0 plan-1 H91 0.020 -HR0 plan-1 N13 0.020 -HR0 plan-1 N3 0.020 -HR0 plan-1 N4 0.020 -HR0 plan-1 N6 0.020 -HR0 plan-1 O12 0.020 +HR0 plan-1 N4 0.020 +HR0 plan-1 N6 0.020 +HR0 plan-2 C1 0.020 +HR0 plan-2 C14 0.020 +HR0 plan-2 C15 0.020 +HR0 plan-2 C16 0.020 +HR0 plan-2 C2 0.020 +HR0 plan-2 C5 0.020 +HR0 plan-2 N13 0.020 +HR0 plan-2 N3 0.020 +HR0 plan-2 N4 0.020 +HR0 plan-3 C10 0.020 +HR0 plan-3 C11 0.020 +HR0 plan-3 N13 0.020 +HR0 plan-3 O12 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HR0 ring-1 C10 NO +HR0 ring-1 C11 NO +HR0 ring-1 C14 NO +HR0 ring-1 C5 NO +HR0 ring-1 N4 NO +HR0 ring-1 N13 NO +HR0 ring-2 C10 YES +HR0 ring-2 C5 YES +HR0 ring-2 C7 YES +HR0 ring-2 C8 YES +HR0 ring-2 C9 YES +HR0 ring-2 N6 YES +HR0 ring-3 C14 YES +HR0 ring-3 C2 YES +HR0 ring-3 C15 YES +HR0 ring-3 N3 YES +HR0 ring-3 N4 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -190,19 +247,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -HR0 InChI InChI 1.03 InChI=1S/C11H7N5O/c1-6-8(5-12)10-14-11(17)7-3-2-4-13-9(7)16(10)15-6/h2-4H,1H3,(H,14,17) -HR0 InChIKey InChI 1.03 FIRSAIIBSBCBTF-UHFFFAOYSA-N -HR0 SMILES_CANONICAL CACTVS 3.385 Cc1nn2c3ncccc3c(O)nc2c1C#N -HR0 SMILES CACTVS 3.385 Cc1nn2c3ncccc3c(O)nc2c1C#N -HR0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1c(c2nc(c3cccnc3n2n1)O)C#N -HR0 SMILES "OpenEye OEToolkits" 2.0.7 Cc1c(c2nc(c3cccnc3n2n1)O)C#N +HR0 InChI InChI 1.03 "InChI=1S/C11H7N5O/c1-6-8(5-12)10-14-11(17)7-3-2-4-13-9(7)16(10)15-6/h2-4H,1H3,(H,14,17)" +HR0 InChIKey InChI 1.03 FIRSAIIBSBCBTF-UHFFFAOYSA-N +HR0 SMILES_CANONICAL CACTVS 3.385 "Cc1nn2c3ncccc3c(O)nc2c1C#N" +HR0 SMILES CACTVS 3.385 "Cc1nn2c3ncccc3c(O)nc2c1C#N" +HR0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c2nc(c3cccnc3n2n1)O)C#N" +HR0 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(c2nc(c3cccnc3n2n1)O)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HR0 acedrg 243 "dictionary generator" -HR0 acedrg_database 11 "data source" -HR0 rdkit 2017.03.2 "Chemoinformatics tool" -HR0 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HR0 acedrg 326 "dictionary generator" +HR0 acedrg_database 12 "data source" +HR0 rdkit 2023.03.3 "Chemoinformatics tool" +HR0 servalcat 0.4.120 'optimization tool' diff --git a/h/HRE.cif b/h/HRE.cif index 5a7a06bc7..2bc344e09 100644 --- a/h/HRE.cif +++ b/h/HRE.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,161 +7,232 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HRE HRE 4-[(4~{S})-5-(5-chloranyl-2-oxidanylidene-1~{H}-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxy-pyrimidin-5-yl]-6-oxidanylidene-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-4-yl]benzenecarbonitrile NON-POLYMER 64 39 . -# +HRE HRE "4-[(4~{S})-5-(5-chloranyl-2-oxidanylidene-1~{H}-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxy-pyrimidin-5-yl]-6-oxidanylidene-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-4-yl]benzenecarbonitrile" NON-POLYMER 64 39 . + data_comp_HRE -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HRE C1 C CR16 0 -14.942 -1.304 13.274 -HRE C3 C CR6 0 -15.933 -2.122 15.187 -HRE C11 C CH3 0 -17.043 -0.026 10.186 -HRE C12 C CH3 0 -18.074 -1.945 8.944 -HRE C14 C CH3 0 -18.030 -4.620 12.464 -HRE C16 C CH3 0 -17.556 -1.775 16.982 -HRE C17 C CR55 0 -15.080 -2.592 8.961 -HRE C18 C CR55 0 -13.928 -3.160 9.437 -HRE C19 C CR5 0 -13.046 -3.596 8.382 -HRE C21 C CH1 0 -15.018 -2.627 7.445 -HRE C23 C CR6 0 -16.009 -3.574 6.797 -HRE C24 C CR16 0 -16.932 -3.110 5.865 -HRE C25 C CR6 0 -17.820 -5.321 5.607 -HRE C26 C CR16 0 -16.902 -5.798 6.535 -HRE C27 C CR16 0 -17.834 -3.972 5.273 -HRE C28 C CR16 0 -16.006 -4.927 7.121 -HRE C29 C CH3 0 -15.133 -1.988 17.493 -HRE C30 C CSP 0 -18.759 -6.225 4.992 -HRE N2 N NRD6 0 -15.206 -1.153 14.577 -HRE N4 N NRD6 0 -16.415 -3.237 14.577 -HRE C5 C CR6 0 -16.157 -3.390 13.277 -HRE C6 C CR6 0 -15.401 -2.417 12.569 -HRE N7 N NR5 0 -15.110 -2.569 11.174 -HRE N8 N NRD5 0 -13.921 -3.157 10.782 -HRE C9 C CR5 0 -15.836 -2.217 10.056 -HRE C10 C CH1 0 -17.183 -1.544 10.117 -HRE O13 O O2 0 -16.611 -4.477 12.625 -HRE N15 N N 0 -16.196 -1.968 16.497 -HRE N20 N NT 0 -13.605 -3.042 7.240 -HRE O22 O O 0 -12.044 -4.284 8.423 -HRE N31 N NSP 0 -19.456 -6.989 4.491 -HRE C32 C CR6 0 -12.828 -2.506 6.163 -HRE C33 C CR6 0 -12.127 -1.305 6.334 -HRE C34 C CR16 0 -11.331 -1.481 4.075 -HRE C35 C CR6 0 -12.012 -2.649 3.907 -HRE N36 N NR6 0 -11.399 -0.832 5.276 -HRE C37 C CR16 0 -12.767 -3.176 4.945 -HRE O38 O O 0 -12.134 -0.649 7.392 -HRE CL CL CL 0 -11.942 -3.489 2.395 -HRE H1 H H 0 -14.441 -0.648 12.828 -HRE H2 H H 0 -16.428 0.211 10.902 -HRE H3 H H 0 -17.913 0.373 10.360 -HRE H4 H H 0 -16.697 0.307 9.339 -HRE H5 H H 0 -18.050 -2.911 8.832 -HRE H6 H H 0 -17.754 -1.516 8.132 -HRE H7 H H 0 -18.989 -1.663 9.120 -HRE H8 H H 0 -18.382 -3.848 11.991 -HRE H9 H H 0 -18.450 -4.684 13.337 -HRE H10 H H 0 -18.217 -5.425 11.954 -HRE H11 H H 0 -18.085 -1.322 16.304 -HRE H12 H H 0 -17.542 -1.236 17.790 -HRE H13 H H 0 -17.956 -2.638 17.178 -HRE H14 H H 0 -15.146 -1.725 7.071 -HRE H15 H H 0 -16.944 -2.196 5.636 -HRE H16 H H 0 -16.888 -6.710 6.766 -HRE H17 H H 0 -18.453 -3.643 4.645 -HRE H18 H H 0 -15.384 -5.253 7.750 -HRE H19 H H 0 -14.411 -2.564 17.191 -HRE H20 H H 0 -15.481 -2.325 18.336 -HRE H21 H H 0 -14.794 -1.087 17.623 -HRE H22 H H 0 -17.633 -1.843 10.949 -HRE H24 H H 0 -10.810 -1.107 3.375 -HRE H23 H H 0 -10.949 -0.059 5.388 -HRE H25 H H 0 -13.238 -3.985 4.827 +HRE C1 C1 C CR16 0 3.424 -1.288 0.842 +HRE C3 C2 C CR6 0 5.453 -0.275 0.401 +HRE C11 C3 C CH3 0 1.225 2.276 1.090 +HRE C12 C4 C CH3 0 0.046 2.699 -1.148 +HRE C14 C5 C CH3 0 3.778 2.213 -2.433 +HRE C16 C6 C CH3 0 7.663 0.706 -0.139 +HRE C17 C7 C CR55 0 -0.809 -0.433 -0.636 +HRE C18 C8 C CR55 0 -0.424 -1.712 -0.892 +HRE C19 C9 C CR5 0 -1.551 -2.564 -1.280 +HRE C21 C10 C CH1 0 -2.299 -0.324 -0.851 +HRE C23 C11 C CR6 0 -3.077 0.258 0.318 +HRE C24 C12 C CR16 0 -3.715 1.482 0.206 +HRE C25 C13 C CR6 0 -4.495 1.323 2.460 +HRE C26 C14 C CR16 0 -3.860 0.099 2.589 +HRE C27 C15 C CR16 0 -4.421 2.016 1.264 +HRE C28 C16 C CR16 0 -3.157 -0.422 1.523 +HRE C29 C17 C CH3 0 7.455 -0.925 1.711 +HRE C30 C18 C CSP 0 -5.230 1.874 3.569 +HRE N2 N1 N N20 0 4.726 -1.206 1.086 +HRE N4 N2 N N20 0 4.896 0.543 -0.521 +HRE C5 C19 C CR6 0 3.593 0.469 -0.748 +HRE C6 C20 C CR6 0 2.786 -0.500 -0.109 +HRE N7 N3 N NH0 0 1.368 -0.617 -0.295 +HRE N8 N4 N N20 0 0.895 -1.830 -0.712 +HRE C9 C21 C CR5 0 0.321 0.314 -0.322 +HRE C10 C22 C CH1 0 0.190 1.772 0.070 +HRE O13 O1 O O 0 3.000 1.251 -1.688 +HRE N15 N5 N NH0 0 6.793 -0.178 0.639 +HRE N20 N6 N NH0 0 -2.672 -1.737 -1.157 +HRE O22 O2 O O 0 -1.530 -3.717 -1.641 +HRE N31 N7 N NSP 0 -5.813 2.312 4.450 +HRE C32 C23 C CR6 0 -4.014 -2.167 -1.448 +HRE C33 C24 C CR6 0 -4.532 -3.340 -0.819 +HRE C34 C25 C CR16 0 -6.637 -2.924 -1.892 +HRE C35 C26 C CR6 0 -6.154 -1.785 -2.458 +HRE N36 N8 N NH1 0 -5.829 -3.676 -1.092 +HRE C37 C27 C CR16 0 -4.858 -1.369 -2.215 +HRE O38 O3 O O 0 -3.887 -4.092 -0.076 +HRE CL CL1 CL CL 0 -7.179 -0.826 -3.476 +HRE H1 H1 H H 0 2.921 -1.929 1.319 +HRE H2 H2 H H 0 0.915 3.110 1.483 +HRE H3 H3 H H 0 2.077 2.428 0.649 +HRE H4 H4 H H 0 1.339 1.613 1.791 +HRE H5 H5 H H 0 -0.573 2.303 -1.785 +HRE H6 H6 H H 0 0.907 2.827 -1.575 +HRE H7 H7 H H 0 -0.301 3.562 -0.862 +HRE H8 H8 H H 0 4.186 2.846 -1.819 +HRE H9 H9 H H 0 3.196 2.689 -3.047 +HRE H10 H10 H H 0 4.470 1.753 -2.935 +HRE H11 H11 H H 0 7.250 0.935 -0.987 +HRE H12 H12 H H 0 8.510 0.260 -0.328 +HRE H13 H13 H H 0 7.834 1.520 0.366 +HRE H14 H14 H H 0 -2.453 0.225 -1.648 +HRE H15 H15 H H 0 -3.669 1.958 -0.606 +HRE H16 H16 H H 0 -3.905 -0.380 3.400 +HRE H17 H17 H H 0 -4.851 2.850 1.167 +HRE H18 H18 H H 0 -2.728 -1.255 1.614 +HRE H19 H19 H H 0 6.804 -1.349 2.292 +HRE H20 H20 H H 0 7.996 -0.321 2.253 +HRE H21 H21 H H 0 8.028 -1.612 1.325 +HRE H22 H22 H H 0 -0.672 1.852 0.548 +HRE H24 H24 H H 0 -7.534 -3.194 -2.053 +HRE H23 H23 H H 0 -6.161 -4.425 -0.725 +HRE H25 H25 H H 0 -4.530 -0.588 -2.634 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HRE C1 C[6a](C[6a]C[6a]N[5a])(N[6a]C[6a])(H){1|C<3>,1|N<3>,1|O<2>,2|N<2>} +HRE C3 C[6a](N[6a]C[6a])2(NCC){1|C<3>,1|H<1>,1|O<2>} +HRE C11 C(CC[5a]CH)(H)3 +HRE C12 C(CC[5a]CH)(H)3 +HRE C14 C(OC[6a])(H)3 +HRE C16 C(NC[6a]C)(H)3 +HRE C17 C[5,5a](C[5,5a]N[5a]C[5])(C[5]C[6a]N[5]H)(C[5a]N[5a]C){1|O<1>,4|C<3>} +HRE C18 C[5,5a](C[5,5a]C[5a]C[5])(N[5a]N[5a])(C[5]N[5]O){1|C<4>,1|H<1>,3|C<3>} +HRE C19 C[5](C[5,5a]C[5,5a]N[5a])(N[5]C[6a]C[5])(O){1|H<1>,1|N<3>,4|C<3>} +HRE C21 C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|H<1>,4|C<3>} +HRE C23 C[6a](C[5]C[5,5a]N[5]H)(C[6a]C[6a]H)2{2|H<1>,5|C<3>} +HRE C24 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<2>,1|N<3>,2|C<3>,2|H<1>} +HRE C25 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +HRE C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +HRE C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +HRE C28 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<2>,1|N<3>,2|C<3>,2|H<1>} +HRE C29 C(NC[6a]C)(H)3 +HRE C30 C(C[6a]C[6a]2)(N) +HRE N2 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){1|C<3>,1|N<3>} +HRE N4 N[6a](C[6a]C[6a]O)(C[6a]N[6a]N){1|C<3>,1|N<3>} +HRE C5 C[6a](C[6a]C[6a]N[5a])(N[6a]C[6a])(OC){1|C<3>,1|H<1>,1|N<3>,2|N<2>} +HRE C6 C[6a](N[5a]C[5a]N[5a])(C[6a]N[6a]H)(C[6a]N[6a]O){1|C<4>,3|C<3>} +HRE N7 N[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(C[6a]C[6a]2){1|C<3>,1|C<4>,1|H<1>,1|O<2>,2|N<2>} +HRE N8 N[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C[6a]){1|N<3>,1|O<1>,2|C<3>,2|C<4>} +HRE C9 C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[6a]N[5a])(CCCH){1|H<1>,1|N<3>,4|C<3>} +HRE C10 C(C[5a]C[5,5a]N[5a])(CH3)2(H) +HRE O13 O(C[6a]C[6a]N[6a])(CH3) +HRE N15 N(C[6a]N[6a]2)(CH3)2 +HRE N20 N[5](C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]O)(C[6a]C[6a]2){1|H<1>,1|N<2>,1|N<3>,1|O<1>,4|C<3>} +HRE O22 O(C[5]C[5,5a]N[5]) +HRE N31 N(CC[6a]) +HRE C32 C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(N[5]C[5]2){1|Cl<1>,1|O<1>,2|H<1>,4|C<3>} +HRE C33 C[6a](C[6a]C[6a]N[5])(N[6a]C[6a]H)(O){1|C<4>,2|C<3>,2|H<1>} +HRE C34 C[6a](C[6a]C[6a]Cl)(N[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<1>} +HRE C35 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(Cl){1|C<3>,1|H<1>,1|N<3>} +HRE N36 N[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|Cl<1>,1|C<3>,1|N<3>} +HRE C37 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]Cl)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>} +HRE O38 O(C[6a]C[6a]N[6a]) +HRE CL Cl(C[6a]C[6a]2) +HRE H1 H(C[6a]C[6a]N[6a]) +HRE H2 H(CCHH) +HRE H3 H(CCHH) +HRE H4 H(CCHH) +HRE H5 H(CCHH) +HRE H6 H(CCHH) +HRE H7 H(CCHH) +HRE H8 H(CHHO) +HRE H9 H(CHHO) +HRE H10 H(CHHO) +HRE H11 H(CHHN) +HRE H12 H(CHHN) +HRE H13 H(CHHN) +HRE H14 H(C[5]C[5,5a]C[6a]N[5]) +HRE H15 H(C[6a]C[6a]2) +HRE H16 H(C[6a]C[6a]2) +HRE H17 H(C[6a]C[6a]2) +HRE H18 H(C[6a]C[6a]2) +HRE H19 H(CHHN) +HRE H20 H(CHHN) +HRE H21 H(CHHN) +HRE H22 H(CC[5a]CC) +HRE H24 H(C[6a]C[6a]N[6a]) +HRE H23 H(N[6a]C[6a]2) +HRE H25 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HRE C35 CL SINGLE n 1.731 0.0100 1.731 0.0100 -HRE C30 N31 TRIPLE n 1.149 0.0200 1.149 0.0200 -HRE C34 C35 DOUBLE y 1.360 0.0100 1.360 0.0100 -HRE C34 N36 SINGLE y 1.364 0.0100 1.364 0.0100 -HRE C35 C37 SINGLE y 1.380 0.0129 1.380 0.0129 -HRE C25 C30 SINGLE n 1.441 0.0112 1.441 0.0112 -HRE C33 N36 SINGLE y 1.365 0.0115 1.365 0.0115 -HRE C25 C27 SINGLE y 1.386 0.0100 1.386 0.0100 -HRE C24 C27 DOUBLE y 1.377 0.0100 1.377 0.0100 -HRE C32 C37 DOUBLE y 1.386 0.0100 1.386 0.0100 -HRE C25 C26 DOUBLE y 1.386 0.0100 1.386 0.0100 -HRE C23 C24 SINGLE y 1.387 0.0100 1.387 0.0100 -HRE C32 C33 SINGLE y 1.389 0.0158 1.389 0.0158 -HRE C33 O38 DOUBLE n 1.242 0.0172 1.242 0.0172 -HRE N20 C32 SINGLE n 1.431 0.0106 1.431 0.0106 -HRE C26 C28 SINGLE y 1.377 0.0100 1.377 0.0100 -HRE C23 C28 DOUBLE y 1.387 0.0100 1.387 0.0100 -HRE C21 C23 SINGLE n 1.516 0.0100 1.516 0.0100 -HRE C21 N20 SINGLE n 1.478 0.0153 1.478 0.0153 -HRE C19 N20 SINGLE n 1.374 0.0200 1.374 0.0200 -HRE C17 C21 SINGLE n 1.518 0.0100 1.518 0.0100 -HRE C19 O22 DOUBLE n 1.215 0.0150 1.215 0.0150 -HRE C18 C19 SINGLE n 1.451 0.0200 1.451 0.0200 -HRE C17 C18 SINGLE y 1.391 0.0200 1.391 0.0200 -HRE C17 C9 DOUBLE y 1.381 0.0187 1.381 0.0187 -HRE C18 N8 DOUBLE y 1.345 0.0200 1.345 0.0200 -HRE C11 C10 SINGLE n 1.526 0.0100 1.526 0.0100 -HRE C12 C10 SINGLE n 1.526 0.0100 1.526 0.0100 -HRE C9 C10 SINGLE n 1.505 0.0100 1.505 0.0100 -HRE N7 C9 SINGLE y 1.371 0.0192 1.371 0.0192 -HRE N7 N8 SINGLE y 1.380 0.0137 1.380 0.0137 -HRE C6 N7 SINGLE n 1.432 0.0100 1.432 0.0100 -HRE C14 O13 SINGLE n 1.435 0.0110 1.435 0.0110 -HRE C5 O13 SINGLE n 1.344 0.0100 1.344 0.0100 -HRE C5 C6 SINGLE y 1.416 0.0200 1.416 0.0200 -HRE C1 C6 DOUBLE y 1.394 0.0135 1.394 0.0135 -HRE N4 C5 DOUBLE y 1.328 0.0117 1.328 0.0117 -HRE C1 N2 SINGLE y 1.334 0.0100 1.334 0.0100 -HRE C3 N4 SINGLE y 1.352 0.0106 1.352 0.0106 -HRE C3 N2 DOUBLE y 1.349 0.0100 1.349 0.0100 -HRE C3 N15 SINGLE n 1.344 0.0100 1.344 0.0100 -HRE C16 N15 SINGLE n 1.455 0.0100 1.455 0.0100 -HRE C29 N15 SINGLE n 1.455 0.0100 1.455 0.0100 -HRE C1 H1 SINGLE n 1.082 0.0130 0.938 0.0113 -HRE C11 H2 SINGLE n 1.089 0.0100 0.973 0.0141 -HRE C11 H3 SINGLE n 1.089 0.0100 0.973 0.0141 -HRE C11 H4 SINGLE n 1.089 0.0100 0.973 0.0141 -HRE C12 H5 SINGLE n 1.089 0.0100 0.973 0.0141 -HRE C12 H6 SINGLE n 1.089 0.0100 0.973 0.0141 -HRE C12 H7 SINGLE n 1.089 0.0100 0.973 0.0141 -HRE C14 H8 SINGLE n 1.089 0.0100 0.971 0.0157 -HRE C14 H9 SINGLE n 1.089 0.0100 0.971 0.0157 -HRE C14 H10 SINGLE n 1.089 0.0100 0.971 0.0157 -HRE C16 H11 SINGLE n 1.089 0.0100 0.971 0.0181 -HRE C16 H12 SINGLE n 1.089 0.0100 0.971 0.0181 -HRE C16 H13 SINGLE n 1.089 0.0100 0.971 0.0181 -HRE C21 H14 SINGLE n 1.089 0.0100 0.985 0.0181 -HRE C24 H15 SINGLE n 1.082 0.0130 0.943 0.0164 -HRE C26 H16 SINGLE n 1.082 0.0130 0.941 0.0168 -HRE C27 H17 SINGLE n 1.082 0.0130 0.941 0.0168 -HRE C28 H18 SINGLE n 1.082 0.0130 0.943 0.0164 -HRE C29 H19 SINGLE n 1.089 0.0100 0.971 0.0181 -HRE C29 H20 SINGLE n 1.089 0.0100 0.971 0.0181 -HRE C29 H21 SINGLE n 1.089 0.0100 0.971 0.0181 -HRE C10 H22 SINGLE n 1.089 0.0100 0.992 0.0112 -HRE C34 H24 SINGLE n 1.082 0.0130 0.950 0.0100 -HRE N36 H23 SINGLE n 1.016 0.0100 0.900 0.0200 -HRE C37 H25 SINGLE n 1.082 0.0130 0.943 0.0160 +HRE C35 CL SINGLE n 1.734 0.0100 1.734 0.0100 +HRE C30 N31 TRIPLE n 1.143 0.0104 1.143 0.0104 +HRE C34 C35 DOUBLE y 1.360 0.0100 1.360 0.0100 +HRE C34 N36 SINGLE y 1.364 0.0100 1.364 0.0100 +HRE C35 C37 SINGLE y 1.381 0.0100 1.381 0.0100 +HRE C25 C30 SINGLE n 1.440 0.0107 1.440 0.0107 +HRE C33 N36 SINGLE y 1.370 0.0123 1.370 0.0123 +HRE C25 C27 SINGLE y 1.386 0.0113 1.386 0.0113 +HRE C24 C27 DOUBLE y 1.379 0.0100 1.379 0.0100 +HRE C32 C37 DOUBLE y 1.387 0.0100 1.387 0.0100 +HRE C25 C26 DOUBLE y 1.386 0.0113 1.386 0.0113 +HRE C23 C24 SINGLE y 1.383 0.0100 1.383 0.0100 +HRE C32 C33 SINGLE y 1.418 0.0200 1.418 0.0200 +HRE C33 O38 DOUBLE n 1.238 0.0121 1.238 0.0121 +HRE N20 C32 SINGLE n 1.426 0.0100 1.426 0.0100 +HRE C26 C28 SINGLE y 1.379 0.0100 1.379 0.0100 +HRE C23 C28 DOUBLE y 1.383 0.0100 1.383 0.0100 +HRE C21 C23 SINGLE n 1.516 0.0100 1.516 0.0100 +HRE C21 N20 SINGLE n 1.483 0.0100 1.483 0.0100 +HRE C19 N20 SINGLE n 1.386 0.0141 1.386 0.0141 +HRE C17 C21 SINGLE n 1.506 0.0100 1.506 0.0100 +HRE C19 O22 DOUBLE n 1.207 0.0100 1.207 0.0100 +HRE C18 C19 SINGLE n 1.469 0.0100 1.469 0.0100 +HRE C17 C18 SINGLE y 1.371 0.0117 1.371 0.0117 +HRE C17 C9 DOUBLE y 1.378 0.0189 1.378 0.0189 +HRE C18 N8 DOUBLE y 1.347 0.0200 1.347 0.0200 +HRE C11 C10 SINGLE n 1.524 0.0165 1.524 0.0165 +HRE C12 C10 SINGLE n 1.524 0.0165 1.524 0.0165 +HRE C9 C10 SINGLE n 1.505 0.0100 1.505 0.0100 +HRE N7 C9 SINGLE y 1.365 0.0166 1.365 0.0166 +HRE N7 N8 SINGLE y 1.361 0.0139 1.361 0.0139 +HRE C6 N7 SINGLE n 1.423 0.0122 1.423 0.0122 +HRE C14 O13 SINGLE n 1.436 0.0136 1.436 0.0136 +HRE C5 O13 SINGLE n 1.347 0.0163 1.347 0.0163 +HRE C5 C6 SINGLE y 1.409 0.0126 1.409 0.0126 +HRE C1 C6 DOUBLE y 1.390 0.0144 1.390 0.0144 +HRE N4 C5 DOUBLE y 1.318 0.0123 1.318 0.0123 +HRE C1 N2 SINGLE y 1.329 0.0100 1.329 0.0100 +HRE C3 N4 SINGLE y 1.348 0.0100 1.348 0.0100 +HRE C3 N2 DOUBLE y 1.363 0.0100 1.363 0.0100 +HRE C3 N15 SINGLE n 1.346 0.0100 1.346 0.0100 +HRE C16 N15 SINGLE n 1.454 0.0100 1.454 0.0100 +HRE C29 N15 SINGLE n 1.454 0.0100 1.454 0.0100 +HRE C1 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +HRE C11 H2 SINGLE n 1.092 0.0100 0.972 0.0148 +HRE C11 H3 SINGLE n 1.092 0.0100 0.972 0.0148 +HRE C11 H4 SINGLE n 1.092 0.0100 0.972 0.0148 +HRE C12 H5 SINGLE n 1.092 0.0100 0.972 0.0148 +HRE C12 H6 SINGLE n 1.092 0.0100 0.972 0.0148 +HRE C12 H7 SINGLE n 1.092 0.0100 0.972 0.0148 +HRE C14 H8 SINGLE n 1.092 0.0100 0.971 0.0159 +HRE C14 H9 SINGLE n 1.092 0.0100 0.971 0.0159 +HRE C14 H10 SINGLE n 1.092 0.0100 0.971 0.0159 +HRE C16 H11 SINGLE n 1.092 0.0100 0.973 0.0189 +HRE C16 H12 SINGLE n 1.092 0.0100 0.973 0.0189 +HRE C16 H13 SINGLE n 1.092 0.0100 0.973 0.0189 +HRE C21 H14 SINGLE n 1.092 0.0100 0.980 0.0100 +HRE C24 H15 SINGLE n 1.085 0.0150 0.942 0.0158 +HRE C26 H16 SINGLE n 1.085 0.0150 0.943 0.0163 +HRE C27 H17 SINGLE n 1.085 0.0150 0.943 0.0163 +HRE C28 H18 SINGLE n 1.085 0.0150 0.942 0.0158 +HRE C29 H19 SINGLE n 1.092 0.0100 0.973 0.0189 +HRE C29 H20 SINGLE n 1.092 0.0100 0.973 0.0189 +HRE C29 H21 SINGLE n 1.092 0.0100 0.973 0.0189 +HRE C10 H22 SINGLE n 1.092 0.0100 0.990 0.0153 +HRE C34 H24 SINGLE n 1.085 0.0150 0.950 0.0100 +HRE N36 H23 SINGLE n 1.013 0.0120 0.898 0.0200 +HRE C37 H25 SINGLE n 1.085 0.0150 0.945 0.0162 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -170,122 +240,123 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HRE C6 C1 N2 121.689 1.50 -HRE C6 C1 H1 119.274 1.50 -HRE N2 C1 H1 119.037 1.50 -HRE N4 C3 N2 124.019 1.50 -HRE N4 C3 N15 117.991 1.50 -HRE N2 C3 N15 117.991 1.50 -HRE C10 C11 H2 109.511 1.50 -HRE C10 C11 H3 109.511 1.50 -HRE C10 C11 H4 109.511 1.50 -HRE H2 C11 H3 109.428 1.50 -HRE H2 C11 H4 109.428 1.50 -HRE H3 C11 H4 109.428 1.50 -HRE C10 C12 H5 109.511 1.50 -HRE C10 C12 H6 109.511 1.50 -HRE C10 C12 H7 109.511 1.50 -HRE H5 C12 H6 109.428 1.50 -HRE H5 C12 H7 109.428 1.50 -HRE H6 C12 H7 109.428 1.50 -HRE O13 C14 H8 109.390 1.50 -HRE O13 C14 H9 109.390 1.50 -HRE O13 C14 H10 109.390 1.50 -HRE H8 C14 H9 109.509 1.50 -HRE H8 C14 H10 109.509 1.50 -HRE H9 C14 H10 109.509 1.50 -HRE N15 C16 H11 109.468 1.50 -HRE N15 C16 H12 109.468 1.50 -HRE N15 C16 H13 109.468 1.50 -HRE H11 C16 H12 109.352 1.56 -HRE H11 C16 H13 109.352 1.56 -HRE H12 C16 H13 109.352 1.56 -HRE C21 C17 C18 111.917 2.23 -HRE C21 C17 C9 140.220 3.00 -HRE C18 C17 C9 107.863 3.00 -HRE C19 C18 C17 119.504 3.00 -HRE C19 C18 N8 131.762 2.99 -HRE C17 C18 N8 108.734 2.69 -HRE N20 C19 O22 125.440 1.50 -HRE N20 C19 C18 104.560 1.75 -HRE O22 C19 C18 130.000 1.92 -HRE C23 C21 N20 113.479 1.50 -HRE C23 C21 C17 114.651 2.22 -HRE C23 C21 H14 109.083 1.50 -HRE N20 C21 C17 101.888 1.90 -HRE N20 C21 H14 109.446 1.50 -HRE C17 C21 H14 111.126 1.50 -HRE C24 C23 C28 119.000 1.50 -HRE C24 C23 C21 120.500 1.50 -HRE C28 C23 C21 120.500 1.50 -HRE C27 C24 C23 120.744 1.50 -HRE C27 C24 H15 119.668 1.50 -HRE C23 C24 H15 119.588 1.50 -HRE C30 C25 C27 119.926 1.50 -HRE C30 C25 C26 119.926 1.50 -HRE C27 C25 C26 120.148 1.50 -HRE C25 C26 C28 119.682 1.50 -HRE C25 C26 H16 120.478 1.50 -HRE C28 C26 H16 119.840 1.50 -HRE C25 C27 C24 119.682 1.50 -HRE C25 C27 H17 120.478 1.50 -HRE C24 C27 H17 119.840 1.50 -HRE C26 C28 C23 120.744 1.50 -HRE C26 C28 H18 119.668 1.50 -HRE C23 C28 H18 119.588 1.50 -HRE N15 C29 H19 109.468 1.50 -HRE N15 C29 H20 109.468 1.50 -HRE N15 C29 H21 109.468 1.50 -HRE H19 C29 H20 109.352 1.56 -HRE H19 C29 H21 109.352 1.56 -HRE H20 C29 H21 109.352 1.56 -HRE N31 C30 C25 177.968 1.50 -HRE C1 N2 C3 116.519 1.50 -HRE C5 N4 C3 116.358 1.50 -HRE O13 C5 C6 118.741 1.83 -HRE O13 C5 N4 119.599 2.62 -HRE C6 C5 N4 121.660 1.53 -HRE N7 C6 C5 120.122 1.50 -HRE N7 C6 C1 120.122 1.50 -HRE C5 C6 C1 119.756 1.50 -HRE C9 N7 N8 109.640 1.50 -HRE C9 N7 C6 130.100 2.43 -HRE N8 N7 C6 120.261 1.50 -HRE C18 N8 N7 106.336 1.50 -HRE C17 C9 C10 129.517 1.99 -HRE C17 C9 N7 107.427 1.50 -HRE C10 C9 N7 123.056 1.69 -HRE C11 C10 C12 110.705 1.50 -HRE C11 C10 C9 111.520 1.50 -HRE C11 C10 H22 107.884 1.50 -HRE C12 C10 C9 111.520 1.50 -HRE C12 C10 H22 107.884 1.50 -HRE C9 C10 H22 107.620 1.50 -HRE C14 O13 C5 117.471 1.50 -HRE C3 N15 C16 121.509 1.50 -HRE C3 N15 C29 121.509 1.50 -HRE C16 N15 C29 116.983 1.50 -HRE C32 N20 C21 120.919 3.00 -HRE C32 N20 C19 122.968 2.47 -HRE C21 N20 C19 111.258 2.32 -HRE C37 C32 C33 119.484 1.64 -HRE C37 C32 N20 120.583 1.50 -HRE C33 C32 N20 119.932 1.59 -HRE N36 C33 C32 118.686 3.00 -HRE N36 C33 O38 118.438 1.50 -HRE C32 C33 O38 122.876 1.85 -HRE C35 C34 N36 119.719 1.50 -HRE C35 C34 H24 121.265 1.50 -HRE N36 C34 H24 119.016 1.97 -HRE CL C35 C34 120.358 1.50 -HRE CL C35 C37 119.543 1.50 -HRE C34 C35 C37 120.099 1.50 -HRE C34 N36 C33 123.134 1.50 -HRE C34 N36 H23 119.459 2.19 -HRE C33 N36 H23 117.408 1.78 -HRE C35 C37 C32 118.878 1.50 -HRE C35 C37 H25 120.622 1.50 -HRE C32 C37 H25 120.500 1.50 +HRE C6 C1 N2 122.076 1.50 +HRE C6 C1 H1 119.416 1.50 +HRE N2 C1 H1 118.507 1.50 +HRE N4 C3 N2 124.488 2.05 +HRE N4 C3 N15 117.756 1.50 +HRE N2 C3 N15 117.756 1.50 +HRE C10 C11 H2 109.511 1.50 +HRE C10 C11 H3 109.511 1.50 +HRE C10 C11 H4 109.511 1.50 +HRE H2 C11 H3 109.414 2.25 +HRE H2 C11 H4 109.414 2.25 +HRE H3 C11 H4 109.414 2.25 +HRE C10 C12 H5 109.511 1.50 +HRE C10 C12 H6 109.511 1.50 +HRE C10 C12 H7 109.511 1.50 +HRE H5 C12 H6 109.414 2.25 +HRE H5 C12 H7 109.414 2.25 +HRE H6 C12 H7 109.414 2.25 +HRE O13 C14 H8 109.416 1.50 +HRE O13 C14 H9 109.416 1.50 +HRE O13 C14 H10 109.416 1.50 +HRE H8 C14 H9 109.501 1.55 +HRE H8 C14 H10 109.501 1.55 +HRE H9 C14 H10 109.501 1.55 +HRE N15 C16 H11 109.473 1.50 +HRE N15 C16 H12 109.473 1.50 +HRE N15 C16 H13 109.473 1.50 +HRE H11 C16 H12 109.349 2.63 +HRE H11 C16 H13 109.349 2.63 +HRE H12 C16 H13 109.349 2.63 +HRE C21 C17 C18 111.972 3.00 +HRE C21 C17 C9 139.598 3.00 +HRE C18 C17 C9 108.430 3.00 +HRE C19 C18 C17 113.754 1.64 +HRE C19 C18 N8 137.259 3.00 +HRE C17 C18 N8 108.987 3.00 +HRE N20 C19 O22 125.511 1.84 +HRE N20 C19 C18 104.567 2.46 +HRE O22 C19 C18 129.922 3.00 +HRE C23 C21 N20 113.330 1.89 +HRE C23 C21 C17 115.312 1.50 +HRE C23 C21 H14 109.265 1.50 +HRE N20 C21 C17 100.274 1.50 +HRE N20 C21 H14 109.359 1.50 +HRE C17 C21 H14 108.909 1.50 +HRE C24 C23 C28 118.643 1.50 +HRE C24 C23 C21 120.679 1.59 +HRE C28 C23 C21 120.679 1.59 +HRE C27 C24 C23 120.755 1.50 +HRE C27 C24 H15 119.614 1.50 +HRE C23 C24 H15 119.628 1.50 +HRE C30 C25 C27 119.927 1.50 +HRE C30 C25 C26 119.927 1.50 +HRE C27 C25 C26 120.146 1.50 +HRE C25 C26 C28 119.853 1.50 +HRE C25 C26 H16 120.400 1.50 +HRE C28 C26 H16 119.747 1.50 +HRE C25 C27 C24 119.853 1.50 +HRE C25 C27 H17 120.400 1.50 +HRE C24 C27 H17 119.747 1.50 +HRE C26 C28 C23 120.755 1.50 +HRE C26 C28 H18 119.614 1.50 +HRE C23 C28 H18 119.628 1.50 +HRE N15 C29 H19 109.473 1.50 +HRE N15 C29 H20 109.473 1.50 +HRE N15 C29 H21 109.473 1.50 +HRE H19 C29 H20 109.349 2.63 +HRE H19 C29 H21 109.349 2.63 +HRE H20 C29 H21 109.349 2.63 +HRE N31 C30 C25 180.000 3.00 +HRE C1 N2 C3 116.930 1.50 +HRE C5 N4 C3 116.719 1.50 +HRE O13 C5 C6 118.458 3.00 +HRE O13 C5 N4 119.457 3.00 +HRE C6 C5 N4 122.085 2.23 +HRE N7 C6 C5 121.149 1.50 +HRE N7 C6 C1 121.149 1.50 +HRE C5 C6 C1 117.702 3.00 +HRE C9 N7 N8 109.492 1.50 +HRE C9 N7 C6 129.930 1.50 +HRE N8 N7 C6 120.579 1.50 +HRE C18 N8 N7 105.999 1.50 +HRE C17 C9 C10 129.698 3.00 +HRE C17 C9 N7 107.092 1.85 +HRE C10 C9 N7 123.211 3.00 +HRE C11 C10 C12 111.018 2.93 +HRE C11 C10 C9 111.815 2.08 +HRE C11 C10 H22 107.477 1.97 +HRE C12 C10 C9 111.815 2.08 +HRE C12 C10 H22 107.477 1.97 +HRE C9 C10 H22 107.353 1.50 +HRE C14 O13 C5 117.402 1.50 +HRE C3 N15 C16 121.331 1.50 +HRE C3 N15 C29 121.331 1.50 +HRE C16 N15 C29 117.338 1.50 +HRE C32 N20 C21 122.250 3.00 +HRE C32 N20 C19 124.540 3.00 +HRE C21 N20 C19 113.210 1.50 +HRE C37 C32 C33 121.832 1.50 +HRE C37 C32 N20 119.088 1.57 +HRE C33 C32 N20 119.080 1.76 +HRE N36 C33 C32 118.412 3.00 +HRE N36 C33 O38 118.027 1.69 +HRE C32 C33 O38 123.561 1.50 +HRE C35 C34 N36 118.915 1.50 +HRE C35 C34 H24 120.526 1.50 +HRE N36 C34 H24 120.560 1.50 +HRE CL C35 C34 120.526 1.50 +HRE CL C35 C37 120.100 1.50 +HRE C34 C35 C37 119.374 1.50 +HRE C34 N36 C33 122.800 1.50 +HRE C34 N36 H23 118.796 1.50 +HRE C33 N36 H23 118.404 3.00 +HRE C35 C37 C32 118.668 1.50 +HRE C35 C37 H25 120.739 1.50 +HRE C32 C37 H25 120.593 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -296,45 +367,45 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HRE const_79 C6 C1 N2 C3 0.000 10.0 2 -HRE const_14 N2 C1 C6 N7 180.000 10.0 2 -HRE const_27 C28 C23 C24 C27 0.000 10.0 2 -HRE const_71 C24 C23 C28 C26 0.000 10.0 2 -HRE const_31 C23 C24 C27 C25 0.000 10.0 2 -HRE const_41 C30 C25 C26 C28 180.000 10.0 2 -HRE const_37 C30 C25 C27 C24 180.000 10.0 2 -HRE other_tor_1 N31 C30 C25 C27 90.000 10.0 1 -HRE const_43 C25 C26 C28 C23 0.000 10.0 2 -HRE sp2_sp3_34 C16 N15 C29 H19 180.000 10.0 6 -HRE const_22 O13 C5 N4 C3 180.000 10.0 2 -HRE const_26 N15 C3 N2 C1 180.000 10.0 2 -HRE const_24 N15 C3 N4 C5 180.000 10.0 2 -HRE sp2_sp2_19 N4 C3 N15 C16 180.000 5.0 2 -HRE const_20 O13 C5 C6 N7 0.000 10.0 2 -HRE sp2_sp2_17 C6 C5 O13 C14 180.000 5.0 2 -HRE sp2_sp2_13 C5 C6 N7 C9 180.000 5.0 2 -HRE const_sp2_sp2_7 C9 N7 N8 C18 0.000 5.0 2 -HRE const_11 C10 C9 N7 N8 180.000 10.0 2 -HRE sp2_sp3_20 C17 C9 C10 C11 -90.000 10.0 6 -HRE sp2_sp2_9 C37 C32 N20 C21 180.000 5.0 2 -HRE sp3_sp3_4 C12 C10 C11 H2 60.000 10.0 3 -HRE const_68 C37 C32 C33 O38 180.000 10.0 2 -HRE const_47 C33 C32 C37 C35 0.000 10.0 2 -HRE const_65 O38 C33 N36 C34 180.000 10.0 2 -HRE const_56 N36 C34 C35 CL 180.000 10.0 2 -HRE const_59 C35 C34 N36 C33 0.000 10.0 2 -HRE const_53 CL C35 C37 C32 180.000 10.0 2 -HRE sp3_sp3_10 C11 C10 C12 H5 180.000 10.0 3 -HRE sp3_sp3_20 H8 C14 O13 C5 -60.000 10.0 3 -HRE sp2_sp3_28 C29 N15 C16 H11 180.000 10.0 6 -HRE const_78 C21 C17 C9 C10 0.000 10.0 2 -HRE const_sp2_sp2_1 C21 C17 C18 C19 0.000 5.0 2 -HRE sp2_sp3_2 C18 C17 C21 C23 120.000 10.0 6 -HRE const_sp2_sp2_6 C19 C18 N8 N7 180.000 5.0 2 -HRE sp2_sp2_6 C17 C18 C19 O22 180.000 5.0 2 -HRE sp2_sp2_4 O22 C19 N20 C32 0.000 5.0 2 -HRE sp2_sp3_13 C24 C23 C21 N20 150.000 10.0 6 -HRE sp2_sp3_11 C32 N20 C21 C23 -60.000 10.0 6 +HRE const_0 C6 C1 N2 C3 0.000 0.0 1 +HRE const_1 N2 C1 C6 N7 180.000 0.0 1 +HRE const_2 C28 C23 C24 C27 0.000 0.0 1 +HRE const_3 C24 C23 C28 C26 0.000 0.0 1 +HRE const_4 C23 C24 C27 C25 0.000 0.0 1 +HRE const_5 C30 C25 C26 C28 180.000 0.0 1 +HRE const_6 C30 C25 C27 C24 180.000 0.0 1 +HRE const_7 C25 C26 C28 C23 0.000 0.0 1 +HRE sp2_sp3_1 C16 N15 C29 H19 180.000 20.0 6 +HRE const_8 O13 C5 N4 C3 180.000 0.0 1 +HRE const_9 N15 C3 N2 C1 180.000 0.0 1 +HRE const_10 N15 C3 N4 C5 180.000 0.0 1 +HRE sp2_sp2_1 N4 C3 N15 C16 180.000 5.0 2 +HRE const_11 O13 C5 C6 N7 0.000 0.0 1 +HRE sp2_sp2_2 C6 C5 O13 C14 180.000 5.0 2 +HRE sp2_sp2_3 C5 C6 N7 C9 180.000 5.0 2 +HRE const_12 C9 N7 N8 C18 0.000 0.0 1 +HRE const_13 C10 C9 N7 N8 180.000 0.0 1 +HRE sp2_sp3_2 C17 C9 C10 C11 -90.000 20.0 6 +HRE sp2_sp2_4 C37 C32 N20 C21 180.000 5.0 2 +HRE sp3_sp3_1 C12 C10 C11 H2 60.000 10.0 3 +HRE const_14 C37 C32 C33 O38 180.000 0.0 1 +HRE const_15 C33 C32 C37 C35 0.000 0.0 1 +HRE const_16 O38 C33 N36 C34 180.000 0.0 1 +HRE const_17 N36 C34 C35 CL 180.000 0.0 1 +HRE const_18 C35 C34 N36 C33 0.000 0.0 1 +HRE const_19 CL C35 C37 C32 180.000 0.0 1 +HRE sp3_sp3_2 C11 C10 C12 H5 180.000 10.0 3 +HRE sp2_sp3_3 H8 C14 O13 C5 -60.000 20.0 3 +HRE sp2_sp3_4 C29 N15 C16 H11 180.000 20.0 6 +HRE const_20 C21 C17 C9 C10 0.000 0.0 1 +HRE const_21 C21 C17 C18 C19 0.000 0.0 1 +HRE sp2_sp3_5 C18 C17 C21 C23 120.000 20.0 6 +HRE const_22 C19 C18 N8 N7 180.000 0.0 1 +HRE sp2_sp2_5 C17 C18 C19 O22 180.000 5.0 1 +HRE sp2_sp2_6 O22 C19 N20 C32 0.000 5.0 1 +HRE sp2_sp3_6 C24 C23 C21 N20 150.000 20.0 6 +HRE sp2_sp3_7 C32 N20 C21 C23 -60.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -343,82 +414,123 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -HRE chir_1 C21 N20 C17 C23 positive -HRE chir_2 C10 C9 C11 C12 both +HRE chir_1 C21 N20 C17 C23 positive +HRE chir_2 C10 C9 C11 C12 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HRE plan-1 C1 0.020 -HRE plan-1 C3 0.020 -HRE plan-1 C5 0.020 -HRE plan-1 C6 0.020 -HRE plan-1 H1 0.020 -HRE plan-1 N15 0.020 -HRE plan-1 N2 0.020 -HRE plan-1 N4 0.020 -HRE plan-1 N7 0.020 -HRE plan-1 O13 0.020 -HRE plan-2 C21 0.020 -HRE plan-2 C23 0.020 -HRE plan-2 C24 0.020 -HRE plan-2 C25 0.020 -HRE plan-2 C26 0.020 -HRE plan-2 C27 0.020 -HRE plan-2 C28 0.020 -HRE plan-2 C30 0.020 -HRE plan-2 H15 0.020 -HRE plan-2 H16 0.020 -HRE plan-2 H17 0.020 -HRE plan-2 H18 0.020 -HRE plan-3 C10 0.020 -HRE plan-3 C17 0.020 -HRE plan-3 C18 0.020 -HRE plan-3 C19 0.020 -HRE plan-3 C21 0.020 -HRE plan-3 C6 0.020 -HRE plan-3 C9 0.020 -HRE plan-3 N7 0.020 -HRE plan-3 N8 0.020 -HRE plan-4 C32 0.020 -HRE plan-4 C33 0.020 -HRE plan-4 C34 0.020 -HRE plan-4 C35 0.020 -HRE plan-4 C37 0.020 -HRE plan-4 CL 0.020 -HRE plan-4 H23 0.020 -HRE plan-4 H24 0.020 -HRE plan-4 H25 0.020 -HRE plan-4 N20 0.020 -HRE plan-4 N36 0.020 -HRE plan-4 O38 0.020 -HRE plan-5 C18 0.020 -HRE plan-5 C19 0.020 -HRE plan-5 N20 0.020 -HRE plan-5 O22 0.020 -HRE plan-6 C16 0.020 -HRE plan-6 C29 0.020 -HRE plan-6 C3 0.020 -HRE plan-6 N15 0.020 +HRE plan-1 C1 0.020 +HRE plan-1 C3 0.020 +HRE plan-1 C5 0.020 +HRE plan-1 C6 0.020 +HRE plan-1 H1 0.020 +HRE plan-1 N15 0.020 +HRE plan-1 N2 0.020 +HRE plan-1 N4 0.020 +HRE plan-1 N7 0.020 +HRE plan-1 O13 0.020 +HRE plan-2 C21 0.020 +HRE plan-2 C23 0.020 +HRE plan-2 C24 0.020 +HRE plan-2 C25 0.020 +HRE plan-2 C26 0.020 +HRE plan-2 C27 0.020 +HRE plan-2 C28 0.020 +HRE plan-2 C30 0.020 +HRE plan-2 H15 0.020 +HRE plan-2 H16 0.020 +HRE plan-2 H17 0.020 +HRE plan-2 H18 0.020 +HRE plan-3 C10 0.020 +HRE plan-3 C17 0.020 +HRE plan-3 C18 0.020 +HRE plan-3 C19 0.020 +HRE plan-3 C21 0.020 +HRE plan-3 C6 0.020 +HRE plan-3 C9 0.020 +HRE plan-3 N7 0.020 +HRE plan-3 N8 0.020 +HRE plan-4 C32 0.020 +HRE plan-4 C33 0.020 +HRE plan-4 C34 0.020 +HRE plan-4 C35 0.020 +HRE plan-4 C37 0.020 +HRE plan-4 CL 0.020 +HRE plan-4 H23 0.020 +HRE plan-4 H24 0.020 +HRE plan-4 H25 0.020 +HRE plan-4 N20 0.020 +HRE plan-4 N36 0.020 +HRE plan-4 O38 0.020 +HRE plan-5 C18 0.020 +HRE plan-5 C19 0.020 +HRE plan-5 N20 0.020 +HRE plan-5 O22 0.020 +HRE plan-6 C16 0.020 +HRE plan-6 C29 0.020 +HRE plan-6 C3 0.020 +HRE plan-6 N15 0.020 +HRE plan-7 C19 0.020 +HRE plan-7 C21 0.020 +HRE plan-7 C32 0.020 +HRE plan-7 N20 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HRE ring-1 C1 YES +HRE ring-1 C3 YES +HRE ring-1 N2 YES +HRE ring-1 N4 YES +HRE ring-1 C5 YES +HRE ring-1 C6 YES +HRE ring-2 C23 YES +HRE ring-2 C24 YES +HRE ring-2 C25 YES +HRE ring-2 C26 YES +HRE ring-2 C27 YES +HRE ring-2 C28 YES +HRE ring-3 C17 YES +HRE ring-3 C18 YES +HRE ring-3 N7 YES +HRE ring-3 N8 YES +HRE ring-3 C9 YES +HRE ring-4 C17 NO +HRE ring-4 C18 NO +HRE ring-4 C19 NO +HRE ring-4 C21 NO +HRE ring-4 N20 NO +HRE ring-5 C32 YES +HRE ring-5 C33 YES +HRE ring-5 C34 YES +HRE ring-5 C35 YES +HRE ring-5 N36 YES +HRE ring-5 C37 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -HRE InChI InChI 1.03 InChI=1S/C27H25ClN8O3/c1-14(2)22-20-21(33-36(22)19-13-31-27(34(3)4)32-25(19)39-5)26(38)35(18-10-17(28)12-30-24(18)37)23(20)16-8-6-15(11-29)7-9-16/h6-10,12-14,23H,1-5H3,(H,30,37)/t23-/m0/s1 -HRE InChIKey InChI 1.03 VFMRTUQQYDQOGC-QHCPKHFHSA-N -HRE SMILES_CANONICAL CACTVS 3.385 COc1nc(ncc1n2nc3C(=O)N([C@@H](c4ccc(cc4)C#N)c3c2C(C)C)C5=CC(=CNC5=O)Cl)N(C)C -HRE SMILES CACTVS 3.385 COc1nc(ncc1n2nc3C(=O)N([CH](c4ccc(cc4)C#N)c3c2C(C)C)C5=CC(=CNC5=O)Cl)N(C)C -HRE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC(C)c1c2c(nn1c3cnc(nc3OC)N(C)C)C(=O)N([C@H]2c4ccc(cc4)C#N)C5=CC(=CNC5=O)Cl -HRE SMILES "OpenEye OEToolkits" 2.0.6 CC(C)c1c2c(nn1c3cnc(nc3OC)N(C)C)C(=O)N(C2c4ccc(cc4)C#N)C5=CC(=CNC5=O)Cl +HRE InChI InChI 1.03 "InChI=1S/C27H25ClN8O3/c1-14(2)22-20-21(33-36(22)19-13-31-27(34(3)4)32-25(19)39-5)26(38)35(18-10-17(28)12-30-24(18)37)23(20)16-8-6-15(11-29)7-9-16/h6-10,12-14,23H,1-5H3,(H,30,37)/t23-/m0/s1" +HRE InChIKey InChI 1.03 VFMRTUQQYDQOGC-QHCPKHFHSA-N +HRE SMILES_CANONICAL CACTVS 3.385 "COc1nc(ncc1n2nc3C(=O)N([C@@H](c4ccc(cc4)C#N)c3c2C(C)C)C5=CC(=CNC5=O)Cl)N(C)C" +HRE SMILES CACTVS 3.385 "COc1nc(ncc1n2nc3C(=O)N([CH](c4ccc(cc4)C#N)c3c2C(C)C)C5=CC(=CNC5=O)Cl)N(C)C" +HRE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)c1c2c(nn1c3cnc(nc3OC)N(C)C)C(=O)N([C@H]2c4ccc(cc4)C#N)C5=CC(=CNC5=O)Cl" +HRE SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)c1c2c(nn1c3cnc(nc3OC)N(C)C)C(=O)N(C2c4ccc(cc4)C#N)C5=CC(=CNC5=O)Cl" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HRE acedrg 243 "dictionary generator" -HRE acedrg_database 11 "data source" -HRE rdkit 2017.03.2 "Chemoinformatics tool" -HRE refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HRE acedrg 326 "dictionary generator" +HRE acedrg_database 12 "data source" +HRE rdkit 2023.03.3 "Chemoinformatics tool" +HRE servalcat 0.4.120 'optimization tool' diff --git a/h/HSI.cif b/h/HSI.cif index 1bf1e94e6..668fef3e6 100644 --- a/h/HSI.cif +++ b/h/HSI.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,134 +7,193 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HSI HSI "(3R)-3-{4-[(4-CHLOROPHENYL)ETHYNYL]BENZOYL}NONANOIC ACID" NON-POLYMER 52 28 . -# +HSI HSI "(3R)-3-{4-[(4-CHLOROPHENYL)ETHYNYL]BENZOYL}NONANOIC ACID" NON-POLYMER 52 28 . + data_comp_HSI -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HSI C60 C CH3 0 7.746 21.857 -19.608 -HSI C56 C CH2 0 9.072 21.570 -20.269 -HSI C52 C CH2 0 9.072 20.325 -21.117 -HSI C48 C CH2 0 10.400 20.026 -21.765 -HSI C44 C CH2 0 10.412 18.786 -22.628 -HSI C40 C CH2 0 11.766 18.438 -23.235 -HSI C9 C CH1 0 12.489 17.238 -22.597 -HSI C5 C CH2 0 12.932 17.560 -21.149 -HSI C3 C C 0 13.644 16.451 -20.391 -HSI O1 O OC -1 14.788 16.682 -19.950 -HSI O4 O O 0 13.052 15.364 -20.245 -HSI C11 C C 0 13.676 16.843 -23.471 -HSI O12 O O 0 13.480 16.016 -24.343 -HSI C13 C CR6 0 15.043 17.417 -23.309 -HSI C14 C CR16 0 15.285 18.789 -23.348 -HSI C16 C CR16 0 16.571 19.289 -23.198 -HSI C18 C CR6 0 17.656 18.425 -23.013 -HSI C25 C CSP 0 18.989 18.939 -22.860 -HSI C26 C CSP 0 20.115 19.336 -22.773 -HSI C27 C CR6 0 21.445 19.870 -22.678 -HSI C28 C CR16 0 22.562 19.049 -22.889 -HSI C30 C CR16 0 23.845 19.564 -22.796 -HSI C32 C CR6 0 24.018 20.904 -22.493 -HSI CL1 CL CL 0 25.630 21.552 -22.377 -HSI C33 C CR16 0 22.934 21.739 -22.280 -HSI C35 C CR16 0 21.651 21.224 -22.372 -HSI C19 C CR16 0 17.410 17.048 -22.981 -HSI C21 C CR16 0 16.124 16.556 -23.129 -HSI H601 H H 0 7.817 22.669 -19.075 -HSI H602 H H 0 7.501 21.113 -19.031 -HSI H603 H H 0 7.062 21.977 -20.289 -HSI H561 H H 0 9.760 21.478 -19.574 -HSI H562 H H 0 9.318 22.335 -20.833 -HSI H521 H H 0 8.393 20.422 -21.819 -HSI H522 H H 0 8.815 19.562 -20.557 -HSI H481 H H 0 11.076 19.924 -21.061 -HSI H482 H H 0 10.660 20.794 -22.317 -HSI H441 H H 0 9.766 18.908 -23.356 -HSI H442 H H 0 10.105 18.027 -22.086 -HSI H401 H H 0 12.344 19.223 -23.165 -HSI H402 H H 0 11.635 18.252 -24.189 -HSI H9 H H 0 11.855 16.474 -22.556 -HSI H51 H H 0 12.140 17.802 -20.639 -HSI H52 H H 0 13.509 18.341 -21.165 -HSI H14 H H 0 14.571 19.385 -23.471 -HSI H16 H H 0 16.714 20.218 -23.223 -HSI H28 H H 0 22.441 18.140 -23.094 -HSI H30 H H 0 24.595 19.007 -22.939 -HSI H33 H H 0 23.068 22.652 -22.074 -HSI H35 H H 0 20.914 21.787 -22.228 -HSI H19 H H 0 18.125 16.450 -22.858 -HSI H21 H H 0 15.979 15.626 -23.105 +HSI C60 C60 C CH3 0 -5.593 -0.193 3.627 +HSI C56 C56 C CH2 0 -4.888 0.929 2.884 +HSI C52 C52 C CH2 0 -3.720 0.506 1.991 +HSI C48 C48 C CH2 0 -3.050 1.589 1.143 +HSI C44 C44 C CH2 0 -3.730 2.040 -0.153 +HSI C40 C40 C CH2 0 -3.872 1.064 -1.342 +HSI C9 C9 C CH1 0 -2.570 0.615 -2.103 +HSI C5 C5 C CH2 0 -2.825 0.166 -3.564 +HSI C3 C3 C C 0 -3.803 -0.975 -3.814 +HSI O1 O1 O OC -1 -5.002 -0.690 -4.020 +HSI O4 O4 O O 0 -3.359 -2.142 -3.813 +HSI C11 C11 C C 0 -1.808 -0.504 -1.382 +HSI O12 O12 O O 0 -2.476 -1.472 -1.021 +HSI C13 C13 C CR6 0 -0.331 -0.503 -1.120 +HSI C14 C14 C CR16 0 0.171 -1.429 -0.202 +HSI C16 C16 C CR16 0 1.514 -1.485 0.103 +HSI C18 C18 C CR6 0 2.415 -0.608 -0.487 +HSI C25 C25 C CSP 0 3.814 -0.661 -0.169 +HSI C26 C26 C CSP 0 4.981 -0.683 0.092 +HSI C27 C27 C CR6 0 6.384 -0.684 0.397 +HSI C28 C28 C CR16 0 7.286 0.012 -0.406 +HSI C30 C30 C CR16 0 8.645 0.015 -0.114 +HSI C32 C32 C CR6 0 9.098 -0.682 0.986 +HSI CL1 CL1 CL CL 0 10.799 -0.680 1.355 +HSI C33 C33 C CR16 0 8.231 -1.379 1.801 +HSI C35 C35 C CR16 0 6.873 -1.379 1.504 +HSI C19 C19 C CR16 0 1.928 0.327 -1.392 +HSI C21 C21 C CR16 0 0.582 0.386 -1.694 +HSI H601 H601 H H 0 -6.304 0.180 4.182 +HSI H602 H602 H H 0 -4.953 -0.664 4.195 +HSI H603 H603 H H 0 -5.978 -0.819 2.985 +HSI H561 H561 H H 0 -4.548 1.573 3.542 +HSI H562 H562 H H 0 -5.549 1.397 2.330 +HSI H521 H521 H H 0 -4.033 -0.210 1.394 +HSI H522 H522 H H 0 -3.036 0.112 2.575 +HSI H481 H481 H H 0 -2.149 1.273 0.914 +HSI H482 H482 H H 0 -2.926 2.384 1.707 +HSI H441 H441 H H 0 -3.246 2.832 -0.478 +HSI H442 H442 H H 0 -4.631 2.351 0.081 +HSI H401 H401 H H 0 -4.472 1.489 -1.992 +HSI H402 H402 H H 0 -4.334 0.263 -1.018 +HSI H9 H9 H H 0 -1.977 1.408 -2.153 +HSI H51 H51 H H 0 -1.962 -0.086 -3.950 +HSI H52 H52 H H 0 -3.143 0.948 -4.058 +HSI H14 H14 H H 0 -0.414 -2.037 0.214 +HSI H16 H16 H H 0 1.823 -2.127 0.721 +HSI H28 H28 H H 0 6.974 0.485 -1.155 +HSI H30 H30 H H 0 9.250 0.488 -0.662 +HSI H33 H33 H H 0 8.556 -1.851 2.550 +HSI H35 H35 H H 0 6.279 -1.853 2.056 +HSI H19 H19 H H 0 2.524 0.932 -1.803 +HSI H21 H21 H H 0 0.288 1.025 -2.317 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HSI C60 C(CCHH)(H)3 +HSI C56 C(CCHH)(CH3)(H)2 +HSI C52 C(CCHH)2(H)2 +HSI C48 C(CCHH)2(H)2 +HSI C44 C(CCHH)2(H)2 +HSI C40 C(CCCH)(CCHH)(H)2 +HSI C9 C(CC[6a]O)(CCHH)2(H) +HSI C5 C(CCCH)(COO)(H)2 +HSI C3 C(CCHH)(O)2 +HSI O1 O(CCO) +HSI O4 O(CCO) +HSI C11 C(C[6a]C[6a]2)(CCCH)(O) +HSI O12 O(CC[6a]C) +HSI C13 C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,2|H<1>} +HSI C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +HSI C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +HSI C18 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +HSI C25 C(C[6a]C[6a]2)(CC[6a]) +HSI C26 C(C[6a]C[6a]2)(CC[6a]) +HSI C27 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +HSI C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|H<1>} +HSI C30 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +HSI C32 C[6a](C[6a]C[6a]H)2(Cl){1|C<3>,2|H<1>} +HSI CL1 Cl(C[6a]C[6a]2) +HSI C33 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +HSI C35 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|H<1>} +HSI C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +HSI C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +HSI H601 H(CCHH) +HSI H602 H(CCHH) +HSI H603 H(CCHH) +HSI H561 H(CCCH) +HSI H562 H(CCCH) +HSI H521 H(CCCH) +HSI H522 H(CCCH) +HSI H481 H(CCCH) +HSI H482 H(CCCH) +HSI H441 H(CCCH) +HSI H442 H(CCCH) +HSI H401 H(CCCH) +HSI H402 H(CCCH) +HSI H9 H(CC3) +HSI H51 H(CCCH) +HSI H52 H(CCCH) +HSI H14 H(C[6a]C[6a]2) +HSI H16 H(C[6a]C[6a]2) +HSI H28 H(C[6a]C[6a]2) +HSI H30 H(C[6a]C[6a]2) +HSI H33 H(C[6a]C[6a]2) +HSI H35 H(C[6a]C[6a]2) +HSI H19 H(C[6a]C[6a]2) +HSI H21 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HSI C60 C56 SINGLE n 1.510 0.0200 1.510 0.0200 -HSI C56 C52 SINGLE n 1.507 0.0200 1.507 0.0200 -HSI C52 C48 SINGLE n 1.509 0.0200 1.509 0.0200 -HSI C48 C44 SINGLE n 1.509 0.0200 1.509 0.0200 -HSI C44 C40 SINGLE n 1.523 0.0116 1.523 0.0116 -HSI C40 C9 SINGLE n 1.533 0.0147 1.533 0.0147 -HSI C9 C11 SINGLE n 1.519 0.0100 1.519 0.0100 -HSI C9 C5 SINGLE n 1.530 0.0200 1.530 0.0200 -HSI C5 C3 SINGLE n 1.519 0.0109 1.519 0.0109 -HSI C3 O1 SINGLE n 1.247 0.0187 1.247 0.0187 -HSI C3 O4 DOUBLE n 1.247 0.0187 1.247 0.0187 -HSI C11 O12 DOUBLE n 1.218 0.0120 1.218 0.0120 -HSI C11 C13 SINGLE n 1.488 0.0100 1.488 0.0100 -HSI C13 C21 DOUBLE y 1.389 0.0103 1.389 0.0103 -HSI C13 C14 SINGLE y 1.389 0.0103 1.389 0.0103 -HSI C14 C16 DOUBLE y 1.383 0.0120 1.383 0.0120 -HSI C16 C18 SINGLE y 1.396 0.0100 1.396 0.0100 -HSI C18 C19 DOUBLE y 1.396 0.0100 1.396 0.0100 -HSI C18 C25 SINGLE n 1.437 0.0100 1.437 0.0100 -HSI C25 C26 TRIPLE n 1.196 0.0181 1.196 0.0181 -HSI C26 C27 SINGLE n 1.437 0.0100 1.437 0.0100 -HSI C27 C35 SINGLE y 1.399 0.0100 1.399 0.0100 -HSI C27 C28 DOUBLE y 1.399 0.0100 1.399 0.0100 -HSI C28 C30 SINGLE y 1.382 0.0100 1.382 0.0100 -HSI C30 C32 DOUBLE y 1.373 0.0196 1.373 0.0196 -HSI C32 C33 SINGLE y 1.373 0.0196 1.373 0.0196 -HSI C32 CL1 SINGLE n 1.741 0.0100 1.741 0.0100 -HSI C33 C35 DOUBLE y 1.382 0.0100 1.382 0.0100 -HSI C19 C21 SINGLE y 1.381 0.0100 1.381 0.0100 -HSI C60 H601 SINGLE n 1.089 0.0100 0.973 0.0157 -HSI C60 H602 SINGLE n 1.089 0.0100 0.973 0.0157 -HSI C60 H603 SINGLE n 1.089 0.0100 0.973 0.0157 -HSI C56 H561 SINGLE n 1.089 0.0100 0.982 0.0155 -HSI C56 H562 SINGLE n 1.089 0.0100 0.982 0.0155 -HSI C52 H521 SINGLE n 1.089 0.0100 0.981 0.0163 -HSI C52 H522 SINGLE n 1.089 0.0100 0.981 0.0163 -HSI C48 H481 SINGLE n 1.089 0.0100 0.981 0.0163 -HSI C48 H482 SINGLE n 1.089 0.0100 0.981 0.0163 -HSI C44 H441 SINGLE n 1.089 0.0100 0.981 0.0163 -HSI C44 H442 SINGLE n 1.089 0.0100 0.981 0.0163 -HSI C40 H401 SINGLE n 1.089 0.0100 0.980 0.0160 -HSI C40 H402 SINGLE n 1.089 0.0100 0.980 0.0160 -HSI C9 H9 SINGLE n 1.089 0.0100 0.993 0.0147 -HSI C5 H51 SINGLE n 1.089 0.0100 0.972 0.0128 -HSI C5 H52 SINGLE n 1.089 0.0100 0.972 0.0128 -HSI C14 H14 SINGLE n 1.082 0.0130 0.941 0.0168 -HSI C16 H16 SINGLE n 1.082 0.0130 0.941 0.0168 -HSI C28 H28 SINGLE n 1.082 0.0130 0.939 0.0176 -HSI C30 H30 SINGLE n 1.082 0.0130 0.945 0.0100 -HSI C33 H33 SINGLE n 1.082 0.0130 0.945 0.0100 -HSI C35 H35 SINGLE n 1.082 0.0130 0.939 0.0176 -HSI C19 H19 SINGLE n 1.082 0.0130 0.941 0.0168 -HSI C21 H21 SINGLE n 1.082 0.0130 0.941 0.0168 +HSI C60 C56 SINGLE n 1.513 0.0200 1.513 0.0200 +HSI C56 C52 SINGLE n 1.520 0.0170 1.520 0.0170 +HSI C52 C48 SINGLE n 1.523 0.0122 1.523 0.0122 +HSI C48 C44 SINGLE n 1.523 0.0122 1.523 0.0122 +HSI C44 C40 SINGLE n 1.522 0.0200 1.522 0.0200 +HSI C40 C9 SINGLE n 1.534 0.0200 1.534 0.0200 +HSI C9 C11 SINGLE n 1.520 0.0100 1.520 0.0100 +HSI C9 C5 SINGLE n 1.532 0.0156 1.532 0.0156 +HSI C5 C3 SINGLE n 1.521 0.0100 1.521 0.0100 +HSI C3 O1 SINGLE n 1.249 0.0161 1.249 0.0161 +HSI C3 O4 DOUBLE n 1.249 0.0161 1.249 0.0161 +HSI C11 O12 DOUBLE n 1.223 0.0135 1.223 0.0135 +HSI C11 C13 SINGLE n 1.487 0.0100 1.487 0.0100 +HSI C13 C21 DOUBLE y 1.391 0.0100 1.391 0.0100 +HSI C13 C14 SINGLE y 1.391 0.0100 1.391 0.0100 +HSI C14 C16 DOUBLE y 1.378 0.0100 1.378 0.0100 +HSI C16 C18 SINGLE y 1.393 0.0121 1.393 0.0121 +HSI C18 C19 DOUBLE y 1.393 0.0121 1.393 0.0121 +HSI C18 C25 SINGLE n 1.436 0.0111 1.436 0.0111 +HSI C25 C26 TRIPLE n 1.196 0.0158 1.196 0.0158 +HSI C26 C27 SINGLE n 1.436 0.0111 1.436 0.0111 +HSI C27 C35 SINGLE y 1.395 0.0100 1.395 0.0100 +HSI C27 C28 DOUBLE y 1.395 0.0100 1.395 0.0100 +HSI C28 C30 SINGLE y 1.390 0.0159 1.390 0.0159 +HSI C30 C32 DOUBLE y 1.379 0.0113 1.379 0.0113 +HSI C32 C33 SINGLE y 1.379 0.0113 1.379 0.0113 +HSI C32 CL1 SINGLE n 1.741 0.0126 1.741 0.0126 +HSI C33 C35 DOUBLE y 1.390 0.0159 1.390 0.0159 +HSI C19 C21 SINGLE y 1.381 0.0100 1.381 0.0100 +HSI C60 H601 SINGLE n 1.092 0.0100 0.976 0.0140 +HSI C60 H602 SINGLE n 1.092 0.0100 0.976 0.0140 +HSI C60 H603 SINGLE n 1.092 0.0100 0.976 0.0140 +HSI C56 H561 SINGLE n 1.092 0.0100 0.981 0.0155 +HSI C56 H562 SINGLE n 1.092 0.0100 0.981 0.0155 +HSI C52 H521 SINGLE n 1.092 0.0100 0.982 0.0163 +HSI C52 H522 SINGLE n 1.092 0.0100 0.982 0.0163 +HSI C48 H481 SINGLE n 1.092 0.0100 0.982 0.0163 +HSI C48 H482 SINGLE n 1.092 0.0100 0.982 0.0163 +HSI C44 H441 SINGLE n 1.092 0.0100 0.982 0.0163 +HSI C44 H442 SINGLE n 1.092 0.0100 0.982 0.0163 +HSI C40 H401 SINGLE n 1.092 0.0100 0.981 0.0141 +HSI C40 H402 SINGLE n 1.092 0.0100 0.981 0.0141 +HSI C9 H9 SINGLE n 1.092 0.0100 0.993 0.0149 +HSI C5 H51 SINGLE n 1.092 0.0100 0.978 0.0170 +HSI C5 H52 SINGLE n 1.092 0.0100 0.978 0.0170 +HSI C14 H14 SINGLE n 1.085 0.0150 0.942 0.0169 +HSI C16 H16 SINGLE n 1.085 0.0150 0.943 0.0163 +HSI C28 H28 SINGLE n 1.085 0.0150 0.939 0.0167 +HSI C30 H30 SINGLE n 1.085 0.0150 0.943 0.0100 +HSI C33 H33 SINGLE n 1.085 0.0150 0.943 0.0100 +HSI C35 H35 SINGLE n 1.085 0.0150 0.939 0.0167 +HSI C19 H19 SINGLE n 1.085 0.0150 0.943 0.0163 +HSI C21 H21 SINGLE n 1.085 0.0150 0.942 0.0169 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -143,98 +201,99 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HSI C56 C60 H601 109.554 1.50 -HSI C56 C60 H602 109.554 1.50 -HSI C56 C60 H603 109.554 1.50 -HSI H601 C60 H602 109.380 1.50 -HSI H601 C60 H603 109.380 1.50 -HSI H602 C60 H603 109.380 1.50 -HSI C60 C56 C52 113.719 3.00 -HSI C60 C56 H561 108.918 1.50 -HSI C60 C56 H562 108.918 1.50 -HSI C52 C56 H561 108.758 1.50 -HSI C52 C56 H562 108.758 1.50 -HSI H561 C56 H562 107.763 1.50 -HSI C56 C52 C48 114.362 3.00 -HSI C56 C52 H521 108.653 1.50 -HSI C56 C52 H522 108.653 1.50 -HSI C48 C52 H521 108.698 1.50 -HSI C48 C52 H522 108.698 1.50 -HSI H521 C52 H522 107.646 1.50 -HSI C52 C48 C44 114.243 1.69 -HSI C52 C48 H481 108.698 1.50 -HSI C52 C48 H482 108.698 1.50 -HSI C44 C48 H481 108.698 1.50 -HSI C44 C48 H482 108.698 1.50 -HSI H481 C48 H482 107.646 1.50 -HSI C48 C44 C40 115.535 2.06 -HSI C48 C44 H441 108.698 1.50 -HSI C48 C44 H442 108.698 1.50 -HSI C40 C44 H441 108.762 1.50 -HSI C40 C44 H442 108.762 1.50 -HSI H441 C44 H442 107.646 1.50 -HSI C44 C40 C9 114.477 2.22 -HSI C44 C40 H401 108.469 1.50 -HSI C44 C40 H402 108.469 1.50 -HSI C9 C40 H401 108.680 1.50 -HSI C9 C40 H402 108.680 1.50 -HSI H401 C40 H402 107.657 1.50 -HSI C40 C9 C11 108.194 1.64 -HSI C40 C9 C5 110.044 1.50 -HSI C40 C9 H9 108.345 1.50 -HSI C11 C9 C5 108.283 1.50 -HSI C11 C9 H9 108.558 1.50 -HSI C5 C9 H9 107.554 1.50 -HSI C9 C5 C3 115.898 2.47 -HSI C9 C5 H51 108.549 1.50 -HSI C9 C5 H52 108.549 1.50 -HSI C3 C5 H51 108.462 1.50 -HSI C3 C5 H52 108.462 1.50 -HSI H51 C5 H52 107.639 1.50 -HSI C5 C3 O1 118.129 1.68 -HSI C5 C3 O4 118.129 1.68 -HSI O1 C3 O4 123.742 1.50 -HSI C9 C11 O12 118.694 1.50 -HSI C9 C11 C13 121.020 1.76 -HSI O12 C11 C13 120.286 1.50 -HSI C11 C13 C21 120.659 2.67 -HSI C11 C13 C14 120.659 2.67 -HSI C21 C13 C14 118.681 1.50 -HSI C13 C14 C16 120.674 1.50 -HSI C13 C14 H14 119.711 1.50 -HSI C16 C14 H14 119.615 1.50 -HSI C14 C16 C18 120.738 1.50 -HSI C14 C16 H16 119.576 1.50 -HSI C18 C16 H16 119.678 1.50 -HSI C16 C18 C19 118.510 1.50 -HSI C16 C18 C25 120.745 1.50 -HSI C19 C18 C25 120.745 1.50 -HSI C18 C25 C26 177.489 1.61 -HSI C25 C26 C27 177.489 1.61 -HSI C26 C27 C35 120.635 1.50 -HSI C26 C27 C28 120.635 1.50 -HSI C35 C27 C28 118.730 1.50 -HSI C27 C28 C30 120.543 1.50 -HSI C27 C28 H28 119.843 1.50 -HSI C30 C28 H28 119.614 1.50 -HSI C28 C30 C32 119.321 1.50 -HSI C28 C30 H30 120.367 1.50 -HSI C32 C30 H30 120.312 1.50 -HSI C30 C32 C33 121.542 1.50 -HSI C30 C32 CL1 119.229 1.50 -HSI C33 C32 CL1 119.229 1.50 -HSI C32 C33 C35 119.321 1.50 -HSI C32 C33 H33 120.312 1.50 -HSI C35 C33 H33 120.367 1.50 -HSI C27 C35 C33 120.543 1.50 -HSI C27 C35 H35 119.843 1.50 -HSI C33 C35 H35 119.614 1.50 -HSI C18 C19 C21 120.738 1.50 -HSI C18 C19 H19 119.678 1.50 -HSI C21 C19 H19 119.576 1.50 -HSI C13 C21 C19 120.674 1.50 -HSI C13 C21 H21 119.711 1.50 -HSI C19 C21 H21 119.615 1.50 +HSI C56 C60 H601 109.544 1.50 +HSI C56 C60 H602 109.544 1.50 +HSI C56 C60 H603 109.544 1.50 +HSI H601 C60 H602 109.381 1.50 +HSI H601 C60 H603 109.381 1.50 +HSI H602 C60 H603 109.381 1.50 +HSI C60 C56 C52 114.014 3.00 +HSI C60 C56 H561 108.861 1.94 +HSI C60 C56 H562 108.861 1.94 +HSI C52 C56 H561 108.682 2.59 +HSI C52 C56 H562 108.682 2.59 +HSI H561 C56 H562 107.740 2.11 +HSI C56 C52 C48 114.717 3.00 +HSI C56 C52 H521 108.530 2.67 +HSI C56 C52 H522 108.530 2.67 +HSI C48 C52 H521 108.648 1.50 +HSI C48 C52 H522 108.648 1.50 +HSI H521 C52 H522 107.566 1.82 +HSI C52 C48 C44 114.444 3.00 +HSI C52 C48 H481 108.648 1.50 +HSI C52 C48 H482 108.648 1.50 +HSI C44 C48 H481 108.648 1.50 +HSI C44 C48 H482 108.648 1.50 +HSI H481 C48 H482 107.566 1.82 +HSI C48 C44 C40 115.537 3.00 +HSI C48 C44 H441 108.648 1.50 +HSI C48 C44 H442 108.648 1.50 +HSI C40 C44 H441 108.686 1.50 +HSI C40 C44 H442 108.686 1.50 +HSI H441 C44 H442 107.566 1.82 +HSI C44 C40 C9 115.018 3.00 +HSI C44 C40 H401 108.411 1.50 +HSI C44 C40 H402 108.411 1.50 +HSI C9 C40 H401 108.678 1.50 +HSI C9 C40 H402 108.678 1.50 +HSI H401 C40 H402 107.516 1.50 +HSI C40 C9 C11 108.866 3.00 +HSI C40 C9 C5 111.246 3.00 +HSI C40 C9 H9 108.686 1.50 +HSI C11 C9 C5 107.772 2.41 +HSI C11 C9 H9 108.665 1.50 +HSI C5 C9 H9 107.916 1.50 +HSI C9 C5 C3 114.479 3.00 +HSI C9 C5 H51 108.255 1.50 +HSI C9 C5 H52 108.255 1.50 +HSI C3 C5 H51 108.766 1.50 +HSI C3 C5 H52 108.766 1.50 +HSI H51 C5 H52 107.865 1.50 +HSI C5 C3 O1 118.114 1.61 +HSI C5 C3 O4 118.114 1.61 +HSI O1 C3 O4 123.772 1.82 +HSI C9 C11 O12 118.597 2.04 +HSI C9 C11 C13 120.881 3.00 +HSI O12 C11 C13 120.522 1.50 +HSI C11 C13 C21 120.651 3.00 +HSI C11 C13 C14 120.643 3.00 +HSI C21 C13 C14 118.699 1.50 +HSI C13 C14 C16 120.701 1.50 +HSI C13 C14 H14 119.687 1.50 +HSI C16 C14 H14 119.612 1.50 +HSI C14 C16 C18 120.662 1.50 +HSI C14 C16 H16 119.625 1.50 +HSI C18 C16 H16 119.714 1.50 +HSI C16 C18 C19 118.575 1.50 +HSI C16 C18 C25 120.712 1.50 +HSI C19 C18 C25 120.712 1.50 +HSI C18 C25 C26 180.000 3.00 +HSI C25 C26 C27 180.000 3.00 +HSI C26 C27 C35 120.678 1.50 +HSI C26 C27 C28 120.678 1.50 +HSI C35 C27 C28 118.644 1.50 +HSI C27 C28 C30 120.823 1.50 +HSI C27 C28 H28 119.699 1.50 +HSI C30 C28 H28 119.478 1.50 +HSI C28 C30 C32 119.170 1.50 +HSI C28 C30 H30 120.427 1.50 +HSI C32 C30 H30 120.403 1.50 +HSI C30 C32 C33 121.371 1.50 +HSI C30 C32 CL1 119.315 1.50 +HSI C33 C32 CL1 119.315 1.50 +HSI C32 C33 C35 119.170 1.50 +HSI C32 C33 H33 120.403 1.50 +HSI C35 C33 H33 120.427 1.50 +HSI C27 C35 C33 120.823 1.50 +HSI C27 C35 H35 119.699 1.50 +HSI C33 C35 H35 119.478 1.50 +HSI C18 C19 C21 120.662 1.50 +HSI C18 C19 H19 119.714 1.50 +HSI C21 C19 H19 119.625 1.50 +HSI C13 C21 C19 120.701 1.50 +HSI C13 C21 H21 119.687 1.50 +HSI C19 C21 H21 119.612 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -245,31 +304,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HSI sp3_sp3_1 C52 C56 C60 H601 180.000 10.0 3 -HSI sp2_sp2_1 C9 C11 C13 C21 180.000 5.0 2 -HSI const_43 C11 C13 C14 C16 180.000 10.0 2 -HSI const_sp2_sp2_3 C11 C13 C21 C19 180.000 5.0 2 -HSI const_17 C13 C14 C16 C18 0.000 10.0 2 -HSI const_14 C14 C16 C18 C25 180.000 10.0 2 -HSI other_tor_1 C26 C25 C18 C16 90.000 10.0 1 -HSI const_11 C25 C18 C19 C21 180.000 10.0 2 -HSI other_tor_3 C18 C25 C26 C27 180.000 10.0 1 -HSI other_tor_4 C25 C26 C27 C35 90.000 10.0 1 -HSI const_47 C26 C27 C28 C30 180.000 10.0 2 -HSI const_23 C26 C27 C35 C33 180.000 10.0 2 -HSI sp3_sp3_10 C48 C52 C56 C60 180.000 10.0 3 -HSI const_37 C27 C28 C30 C32 0.000 10.0 2 -HSI const_34 C28 C30 C32 CL1 180.000 10.0 2 -HSI const_31 CL1 C32 C33 C35 180.000 10.0 2 -HSI const_25 C32 C33 C35 C27 0.000 10.0 2 -HSI const_sp2_sp2_5 C18 C19 C21 C13 0.000 5.0 2 -HSI sp3_sp3_19 C44 C48 C52 C56 180.000 10.0 3 -HSI sp3_sp3_28 C40 C44 C48 C52 180.000 10.0 3 -HSI sp3_sp3_37 C9 C40 C44 C48 180.000 10.0 3 -HSI sp3_sp3_46 C44 C40 C9 C11 180.000 10.0 3 -HSI sp2_sp3_1 O12 C11 C9 C40 0.000 10.0 6 -HSI sp3_sp3_55 C3 C5 C9 C40 180.000 10.0 3 -HSI sp2_sp3_8 O1 C3 C5 C9 120.000 10.0 6 +HSI sp3_sp3_1 C52 C56 C60 H601 180.000 10.0 3 +HSI sp2_sp2_1 C9 C11 C13 C21 180.000 5.0 2 +HSI const_0 C11 C13 C14 C16 180.000 0.0 1 +HSI const_1 C11 C13 C21 C19 180.000 0.0 1 +HSI const_2 C13 C14 C16 C18 0.000 0.0 1 +HSI const_3 C14 C16 C18 C25 180.000 0.0 1 +HSI const_4 C25 C18 C19 C21 180.000 0.0 1 +HSI const_5 C26 C27 C28 C30 180.000 0.0 1 +HSI const_6 C26 C27 C35 C33 180.000 0.0 1 +HSI sp3_sp3_2 C48 C52 C56 C60 180.000 10.0 3 +HSI const_7 C27 C28 C30 C32 0.000 0.0 1 +HSI const_8 C28 C30 C32 CL1 180.000 0.0 1 +HSI const_9 CL1 C32 C33 C35 180.000 0.0 1 +HSI const_10 C32 C33 C35 C27 0.000 0.0 1 +HSI const_11 C18 C19 C21 C13 0.000 0.0 1 +HSI sp3_sp3_3 C44 C48 C52 C56 180.000 10.0 3 +HSI sp3_sp3_4 C40 C44 C48 C52 180.000 10.0 3 +HSI sp3_sp3_5 C9 C40 C44 C48 180.000 10.0 3 +HSI sp3_sp3_6 C44 C40 C9 C11 180.000 10.0 3 +HSI sp2_sp3_1 O12 C11 C9 C40 0.000 20.0 6 +HSI sp3_sp3_7 C3 C5 C9 C40 180.000 10.0 3 +HSI sp2_sp3_2 O1 C3 C5 C9 120.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -278,63 +335,84 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -HSI chir_1 C9 C11 C5 C40 negative +HSI chir_1 C9 C11 C5 C40 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HSI plan-1 C11 0.020 -HSI plan-1 C13 0.020 -HSI plan-1 C14 0.020 -HSI plan-1 C16 0.020 -HSI plan-1 C18 0.020 -HSI plan-1 C19 0.020 -HSI plan-1 C21 0.020 -HSI plan-1 C25 0.020 -HSI plan-1 H14 0.020 -HSI plan-1 H16 0.020 -HSI plan-1 H19 0.020 -HSI plan-1 H21 0.020 -HSI plan-2 C26 0.020 -HSI plan-2 C27 0.020 -HSI plan-2 C28 0.020 -HSI plan-2 C30 0.020 -HSI plan-2 C32 0.020 -HSI plan-2 C33 0.020 -HSI plan-2 C35 0.020 -HSI plan-2 CL1 0.020 -HSI plan-2 H28 0.020 -HSI plan-2 H30 0.020 -HSI plan-2 H33 0.020 -HSI plan-2 H35 0.020 -HSI plan-3 C3 0.020 -HSI plan-3 C5 0.020 -HSI plan-3 O1 0.020 -HSI plan-3 O4 0.020 -HSI plan-4 C11 0.020 -HSI plan-4 C13 0.020 -HSI plan-4 C9 0.020 -HSI plan-4 O12 0.020 +HSI plan-1 C11 0.020 +HSI plan-1 C13 0.020 +HSI plan-1 C14 0.020 +HSI plan-1 C16 0.020 +HSI plan-1 C18 0.020 +HSI plan-1 C19 0.020 +HSI plan-1 C21 0.020 +HSI plan-1 C25 0.020 +HSI plan-1 H14 0.020 +HSI plan-1 H16 0.020 +HSI plan-1 H19 0.020 +HSI plan-1 H21 0.020 +HSI plan-2 C26 0.020 +HSI plan-2 C27 0.020 +HSI plan-2 C28 0.020 +HSI plan-2 C30 0.020 +HSI plan-2 C32 0.020 +HSI plan-2 C33 0.020 +HSI plan-2 C35 0.020 +HSI plan-2 CL1 0.020 +HSI plan-2 H28 0.020 +HSI plan-2 H30 0.020 +HSI plan-2 H33 0.020 +HSI plan-2 H35 0.020 +HSI plan-3 C3 0.020 +HSI plan-3 C5 0.020 +HSI plan-3 O1 0.020 +HSI plan-3 O4 0.020 +HSI plan-4 C11 0.020 +HSI plan-4 C13 0.020 +HSI plan-4 C9 0.020 +HSI plan-4 O12 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HSI ring-1 C13 YES +HSI ring-1 C14 YES +HSI ring-1 C16 YES +HSI ring-1 C18 YES +HSI ring-1 C19 YES +HSI ring-1 C21 YES +HSI ring-2 C27 YES +HSI ring-2 C28 YES +HSI ring-2 C30 YES +HSI ring-2 C32 YES +HSI ring-2 C33 YES +HSI ring-2 C35 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -HSI SMILES ACDLabs 10.04 Clc2ccc(C#Cc1ccc(C(=O)C(CC(=O)O)CCCCCC)cc1)cc2 -HSI SMILES_CANONICAL CACTVS 3.341 CCCCCC[C@H](CC(O)=O)C(=O)c1ccc(cc1)C#Cc2ccc(Cl)cc2 -HSI SMILES CACTVS 3.341 CCCCCC[CH](CC(O)=O)C(=O)c1ccc(cc1)C#Cc2ccc(Cl)cc2 -HSI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCC[C@H](CC(=O)O)C(=O)c1ccc(cc1)C#Cc2ccc(cc2)Cl -HSI SMILES "OpenEye OEToolkits" 1.5.0 CCCCCCC(CC(=O)O)C(=O)c1ccc(cc1)C#Cc2ccc(cc2)Cl -HSI InChI InChI 1.03 InChI=1S/C24H25ClO3/c1-2-3-4-5-6-21(17-23(26)27)24(28)20-13-9-18(10-14-20)7-8-19-11-15-22(25)16-12-19/h9-16,21H,2-6,17H2,1H3,(H,26,27)/t21-/m1/s1 -HSI InChIKey InChI 1.03 UOBFNJXLVSPHNN-OAQYLSRUSA-N +HSI SMILES ACDLabs 10.04 "Clc2ccc(C#Cc1ccc(C(=O)C(CC(=O)O)CCCCCC)cc1)cc2" +HSI SMILES_CANONICAL CACTVS 3.341 "CCCCCC[C@H](CC(O)=O)C(=O)c1ccc(cc1)C#Cc2ccc(Cl)cc2" +HSI SMILES CACTVS 3.341 "CCCCCC[CH](CC(O)=O)C(=O)c1ccc(cc1)C#Cc2ccc(Cl)cc2" +HSI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCC[C@H](CC(=O)O)C(=O)c1ccc(cc1)C#Cc2ccc(cc2)Cl" +HSI SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCC(CC(=O)O)C(=O)c1ccc(cc1)C#Cc2ccc(cc2)Cl" +HSI InChI InChI 1.03 "InChI=1S/C24H25ClO3/c1-2-3-4-5-6-21(17-23(26)27)24(28)20-13-9-18(10-14-20)7-8-19-11-15-22(25)16-12-19/h9-16,21H,2-6,17H2,1H3,(H,26,27)/t21-/m1/s1" +HSI InChIKey InChI 1.03 UOBFNJXLVSPHNN-OAQYLSRUSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HSI acedrg 243 "dictionary generator" -HSI acedrg_database 11 "data source" -HSI rdkit 2017.03.2 "Chemoinformatics tool" -HSI refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HSI acedrg 326 "dictionary generator" +HSI acedrg_database 12 "data source" +HSI rdkit 2023.03.3 "Chemoinformatics tool" +HSI servalcat 0.4.120 'optimization tool' diff --git a/h/HV4.cif b/h/HV4.cif index 867ee4047..f687acf58 100644 --- a/h/HV4.cif +++ b/h/HV4.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,84 +7,118 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HV4 HV4 (5Z)-5-({4-[(prop-2-yn-1-yl)oxy]phenyl}methylidene)-2-sulfanylidene-1,3-thiazolidin-4-one NON-POLYMER 27 18 . -# +HV4 HV4 "(5Z)-5-({4-[(prop-2-yn-1-yl)oxy]phenyl}methylidene)-2-sulfanylidene-1,3-thiazolidin-4-one" NON-POLYMER 27 18 . + data_comp_HV4 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HV4 C17 C CSP 0 13.397 9.261 157.820 -HV4 C01 C CR16 0 11.136 3.900 157.677 -HV4 C02 C CR16 0 11.254 5.279 157.683 -HV4 C03 C CR6 0 12.324 5.887 157.037 -HV4 C04 C CR16 0 13.268 5.105 156.377 -HV4 C05 C CR16 0 13.142 3.726 156.377 -HV4 C06 C CR6 0 12.076 3.084 157.028 -HV4 C07 C C1 0 11.932 1.634 157.025 -HV4 C08 C CR5 0 12.819 0.687 157.691 -HV4 C09 C CR5 0 12.936 -0.675 157.528 -HV4 C11 C CR5 0 14.511 -0.346 159.129 -HV4 C16 C CH2 0 13.629 7.855 157.499 -HV4 C18 C CSP 0 13.244 10.407 158.007 -HV4 N10 N NR5 0 13.885 -1.251 158.333 -HV4 O14 O O 0 12.260 -1.338 156.733 -HV4 O15 O O2 0 12.406 7.257 157.055 -HV4 S12 S S2 0 13.906 1.185 158.855 -HV4 S13 S S1 0 15.712 -0.602 160.246 -HV4 H1 H H 0 10.409 3.499 158.120 -HV4 H2 H H 0 10.612 5.805 158.127 -HV4 H3 H H 0 13.993 5.511 155.935 -HV4 H4 H H 0 13.788 3.206 155.931 -HV4 H5 H H 0 11.196 1.285 156.548 -HV4 H6 H H 0 13.961 7.386 158.292 -HV4 H7 H H 0 14.304 7.784 156.794 -HV4 H8 H H 0 13.100 11.327 158.207 -HV4 H9 H H 0 14.072 -2.111 158.338 +HV4 C17 C1 C CSP 0 12.779 9.565 157.394 +HV4 C01 C2 C CR16 0 11.149 3.857 157.064 +HV4 C02 C3 C CR16 0 11.185 5.236 157.010 +HV4 C03 C4 C CR6 0 12.374 5.915 157.217 +HV4 C04 C5 C CR16 0 13.530 5.183 157.479 +HV4 C05 C6 C CR16 0 13.480 3.804 157.535 +HV4 C06 C7 C CR6 0 12.287 3.093 157.350 +HV4 C07 C8 C C1 0 12.150 1.638 157.374 +HV4 C08 C9 C CR5 0 12.969 0.643 157.782 +HV4 C09 C10 C CR5 0 12.615 -0.770 157.524 +HV4 C11 C11 C CR5 0 14.583 -1.056 158.675 +HV4 C16 C12 C CH2 0 13.289 8.201 157.317 +HV4 C18 C13 C CSP 0 12.366 10.660 157.464 +HV4 N10 N1 N NH1 0 13.550 -1.657 158.029 +HV4 O14 O1 O O 0 11.629 -1.154 156.911 +HV4 O15 O2 O O 0 12.201 7.282 157.116 +HV4 S12 S1 S S2 0 14.441 0.690 158.686 +HV4 S13 S2 S S1 0 15.836 -1.827 159.380 +HV4 H1 H1 H H 0 10.326 3.419 156.928 +HV4 H2 H2 H H 0 10.396 5.718 156.831 +HV4 H3 H3 H H 0 14.349 5.621 157.623 +HV4 H4 H4 H H 0 14.271 3.334 157.715 +HV4 H5 H5 H H 0 11.328 1.337 157.041 +HV4 H6 H6 H H 0 13.760 7.982 158.147 +HV4 H7 H7 H H 0 13.923 8.127 156.574 +HV4 H8 H8 H H 0 12.030 11.549 157.521 +HV4 H9 H9 H H 0 13.472 -2.523 157.938 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HV4 C17 C(CHHO)(CH) +HV4 C01 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +HV4 C02 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +HV4 C03 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +HV4 C04 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +HV4 C05 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +HV4 C06 C[6a](C[6a]C[6a]H)2(CC[5a]H){1|C<3>,2|H<1>} +HV4 C07 C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H) +HV4 C08 C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H){1|H<1>,1|S<1>} +HV4 C09 C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O){1|S<1>} +HV4 C11 C[5a](N[5a]C[5a]H)(S[5a]C[5a])(S){1|C<3>,1|O<1>} +HV4 C16 C(OC[6a])(CC)(H)2 +HV4 C18 C(CC)(H) +HV4 N10 N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(H){1|C<3>} +HV4 O14 O(C[5a]C[5a]N[5a]) +HV4 O15 O(C[6a]C[6a]2)(CCHH) +HV4 S12 S[5a](C[5a]C[5a]C)(C[5a]N[5a]S){1|H<1>,1|O<1>} +HV4 S13 S(C[5a]N[5a]S[5a]) +HV4 H1 H(C[6a]C[6a]2) +HV4 H2 H(C[6a]C[6a]2) +HV4 H3 H(C[6a]C[6a]2) +HV4 H4 H(C[6a]C[6a]2) +HV4 H5 H(CC[5a]C[6a]) +HV4 H6 H(CCHO) +HV4 H7 H(CCHO) +HV4 H8 H(CC) +HV4 H9 H(N[5a]C[5a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HV4 C06 C07 SINGLE n 1.456 0.0100 1.456 0.0100 -HV4 C07 C08 DOUBLE n 1.454 0.0200 1.454 0.0200 -HV4 C09 O14 DOUBLE n 1.237 0.0126 1.237 0.0126 -HV4 C17 C16 SINGLE n 1.460 0.0100 1.460 0.0100 -HV4 C16 O15 SINGLE n 1.430 0.0100 1.430 0.0100 -HV4 C01 C06 DOUBLE y 1.401 0.0100 1.401 0.0100 -HV4 C05 C06 SINGLE y 1.401 0.0100 1.401 0.0100 -HV4 C01 C02 SINGLE y 1.381 0.0100 1.381 0.0100 -HV4 C04 C05 DOUBLE y 1.381 0.0100 1.381 0.0100 -HV4 C17 C18 TRIPLE n 1.171 0.0134 1.171 0.0134 -HV4 C08 C09 SINGLE y 1.362 0.0200 1.362 0.0200 -HV4 C09 N10 SINGLE y 1.355 0.0133 1.355 0.0133 -HV4 C08 S12 SINGLE y 1.695 0.0200 1.695 0.0200 -HV4 C02 C03 DOUBLE y 1.386 0.0109 1.386 0.0109 -HV4 C03 C04 SINGLE y 1.386 0.0109 1.386 0.0109 -HV4 C03 O15 SINGLE n 1.370 0.0100 1.370 0.0100 -HV4 C11 N10 SINGLE y 1.342 0.0200 1.342 0.0200 -HV4 C11 S12 SINGLE y 1.695 0.0200 1.695 0.0200 -HV4 C11 S13 DOUBLE n 1.660 0.0200 1.660 0.0200 -HV4 C01 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -HV4 C02 H2 SINGLE n 1.082 0.0130 0.941 0.0179 -HV4 C04 H3 SINGLE n 1.082 0.0130 0.941 0.0179 -HV4 C05 H4 SINGLE n 1.082 0.0130 0.941 0.0168 -HV4 C07 H5 SINGLE n 1.082 0.0130 0.944 0.0200 -HV4 C16 H6 SINGLE n 1.089 0.0100 0.979 0.0110 -HV4 C16 H7 SINGLE n 1.089 0.0100 0.979 0.0110 -HV4 C18 H8 SINGLE n 1.048 0.0100 0.950 0.0200 -HV4 N10 H9 SINGLE n 1.016 0.0100 0.880 0.0200 +HV4 C06 C07 SINGLE n 1.454 0.0100 1.454 0.0100 +HV4 C07 C08 DOUBLE n 1.344 0.0100 1.344 0.0100 +HV4 C09 O14 DOUBLE n 1.223 0.0100 1.223 0.0100 +HV4 C17 C16 SINGLE n 1.459 0.0100 1.459 0.0100 +HV4 C16 O15 SINGLE n 1.431 0.0132 1.431 0.0132 +HV4 C01 C06 DOUBLE y 1.399 0.0100 1.399 0.0100 +HV4 C05 C06 SINGLE y 1.399 0.0100 1.399 0.0100 +HV4 C01 C02 SINGLE y 1.381 0.0100 1.381 0.0100 +HV4 C04 C05 DOUBLE y 1.381 0.0100 1.381 0.0100 +HV4 C17 C18 TRIPLE n 1.172 0.0135 1.172 0.0135 +HV4 C08 C09 SINGLE y 1.477 0.0100 1.477 0.0100 +HV4 C09 N10 SINGLE y 1.379 0.0100 1.379 0.0100 +HV4 C08 S12 SINGLE y 1.736 0.0158 1.736 0.0158 +HV4 C02 C03 DOUBLE y 1.385 0.0121 1.385 0.0121 +HV4 C03 C04 SINGLE y 1.385 0.0121 1.385 0.0121 +HV4 C03 O15 SINGLE n 1.371 0.0114 1.371 0.0114 +HV4 C11 N10 SINGLE y 1.346 0.0184 1.346 0.0184 +HV4 C11 S12 SINGLE y 1.756 0.0149 1.756 0.0149 +HV4 C11 S13 DOUBLE n 1.631 0.0194 1.631 0.0194 +HV4 C01 H1 SINGLE n 1.085 0.0150 0.942 0.0169 +HV4 C02 H2 SINGLE n 1.085 0.0150 0.941 0.0175 +HV4 C04 H3 SINGLE n 1.085 0.0150 0.941 0.0175 +HV4 C05 H4 SINGLE n 1.085 0.0150 0.942 0.0169 +HV4 C07 H5 SINGLE n 1.085 0.0150 0.937 0.0100 +HV4 C16 H6 SINGLE n 1.092 0.0100 0.979 0.0108 +HV4 C16 H7 SINGLE n 1.092 0.0100 0.979 0.0108 +HV4 C18 H8 SINGLE n 1.044 0.0220 0.953 0.0200 +HV4 N10 H9 SINGLE n 1.013 0.0120 0.875 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -93,49 +126,50 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HV4 C16 C17 C18 177.647 1.50 -HV4 C06 C01 C02 121.575 1.50 -HV4 C06 C01 H1 119.195 1.50 -HV4 C02 C01 H1 119.230 1.50 -HV4 C01 C02 C03 119.773 1.50 -HV4 C01 C02 H2 120.135 1.50 -HV4 C03 C02 H2 120.098 1.50 -HV4 C02 C03 C04 119.914 1.50 -HV4 C02 C03 O15 120.043 3.00 -HV4 C04 C03 O15 120.043 3.00 -HV4 C05 C04 C03 119.773 1.50 -HV4 C05 C04 H3 120.135 1.50 -HV4 C03 C04 H3 120.098 1.50 -HV4 C06 C05 C04 121.575 1.50 -HV4 C06 C05 H4 119.195 1.50 -HV4 C04 C05 H4 119.230 1.50 -HV4 C07 C06 C01 121.313 2.85 -HV4 C07 C06 C05 121.313 2.85 -HV4 C01 C06 C05 117.374 1.50 -HV4 C06 C07 C08 124.188 3.00 -HV4 C06 C07 H5 117.161 1.50 -HV4 C08 C07 H5 118.651 1.81 -HV4 C07 C08 C09 131.904 3.00 -HV4 C07 C08 S12 119.841 3.00 -HV4 C09 C08 S12 108.255 3.00 -HV4 O14 C09 C08 128.657 2.84 -HV4 O14 C09 N10 124.048 1.89 -HV4 C08 C09 N10 107.295 1.93 -HV4 N10 C11 S12 108.255 3.00 -HV4 N10 C11 S13 129.110 1.50 -HV4 S12 C11 S13 122.634 3.00 -HV4 C17 C16 O15 109.526 2.44 -HV4 C17 C16 H6 109.691 1.50 -HV4 C17 C16 H7 109.691 1.50 -HV4 O15 C16 H6 109.530 1.50 -HV4 O15 C16 H7 109.530 1.50 -HV4 H6 C16 H7 108.247 1.50 -HV4 C17 C18 H8 179.396 1.50 -HV4 C09 N10 C11 107.942 1.50 -HV4 C09 N10 H9 125.348 1.84 -HV4 C11 N10 H9 126.708 3.00 -HV4 C16 O15 C03 116.888 1.50 -HV4 C08 S12 C11 108.255 3.00 +HV4 C16 C17 C18 180.000 3.00 +HV4 C06 C01 C02 121.549 1.50 +HV4 C06 C01 H1 119.224 1.50 +HV4 C02 C01 H1 119.227 1.50 +HV4 C01 C02 C03 119.752 1.50 +HV4 C01 C02 H2 120.148 1.50 +HV4 C03 C02 H2 120.100 1.50 +HV4 C02 C03 C04 119.892 1.50 +HV4 C02 C03 O15 120.054 3.00 +HV4 C04 C03 O15 120.054 3.00 +HV4 C05 C04 C03 119.752 1.50 +HV4 C05 C04 H3 120.148 1.50 +HV4 C03 C04 H3 120.100 1.50 +HV4 C06 C05 C04 121.549 1.50 +HV4 C06 C05 H4 119.224 1.50 +HV4 C04 C05 H4 119.227 1.50 +HV4 C07 C06 C01 121.248 3.00 +HV4 C07 C06 C05 121.248 3.00 +HV4 C01 C06 C05 117.505 1.50 +HV4 C06 C07 C08 130.780 1.50 +HV4 C06 C07 H5 114.533 1.50 +HV4 C08 C07 H5 114.687 1.50 +HV4 C07 C08 C09 119.638 1.50 +HV4 C07 C08 S12 129.032 1.50 +HV4 C09 C08 S12 111.330 1.50 +HV4 O14 C09 C08 125.280 1.50 +HV4 O14 C09 N10 122.589 1.50 +HV4 C08 C09 N10 112.130 1.50 +HV4 N10 C11 S12 111.984 1.50 +HV4 N10 C11 S13 125.759 1.50 +HV4 S12 C11 S13 122.257 1.50 +HV4 C17 C16 O15 110.166 3.00 +HV4 C17 C16 H6 109.580 1.50 +HV4 C17 C16 H7 109.580 1.50 +HV4 O15 C16 H6 109.505 1.50 +HV4 O15 C16 H7 109.505 1.50 +HV4 H6 C16 H7 108.228 1.50 +HV4 C17 C18 H8 180.000 3.00 +HV4 C09 N10 C11 109.891 3.00 +HV4 C09 N10 H9 124.877 1.88 +HV4 C11 N10 H9 125.232 1.50 +HV4 C16 O15 C03 117.406 1.50 +HV4 C08 S12 C11 94.664 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -146,72 +180,90 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HV4 sp3_sp3_1 C18 C17 C16 O15 180.000 10.0 3 -HV4 other_tor_1 C16 C17 C18 H8 180.000 10.0 1 -HV4 const_31 S13 C11 N10 C09 180.000 10.0 2 -HV4 const_34 S13 C11 S12 C08 180.000 10.0 2 -HV4 sp3_sp3_4 C17 C16 O15 C03 180.000 10.0 3 -HV4 const_35 C06 C01 C02 C03 0.000 10.0 2 -HV4 const_sp2_sp2_2 C02 C01 C06 C07 180.000 5.0 2 -HV4 const_18 C01 C02 C03 O15 180.000 10.0 2 -HV4 sp2_sp2_9 C02 C03 O15 C16 180.000 5.0 2 -HV4 const_15 O15 C03 C04 C05 180.000 10.0 2 -HV4 const_sp2_sp2_9 C03 C04 C05 C06 0.000 5.0 2 -HV4 const_sp2_sp2_6 C04 C05 C06 C07 180.000 5.0 2 -HV4 sp2_sp2_1 C01 C06 C07 C08 180.000 5.0 2 -HV4 sp2_sp2_5 C06 C07 C08 C09 180.000 5.0 2 -HV4 const_40 C07 C08 S12 C11 180.000 10.0 2 -HV4 const_24 C07 C08 C09 O14 0.000 10.0 2 -HV4 const_27 O14 C09 N10 C11 180.000 10.0 2 +HV4 const_0 S13 C11 N10 C09 180.000 0.0 1 +HV4 const_1 S13 C11 S12 C08 180.000 0.0 1 +HV4 sp2_sp3_1 C17 C16 O15 C03 180.000 20.0 3 +HV4 const_2 C06 C01 C02 C03 0.000 0.0 1 +HV4 const_3 C02 C01 C06 C07 180.000 0.0 1 +HV4 const_4 C01 C02 C03 O15 180.000 0.0 1 +HV4 sp2_sp2_1 C02 C03 O15 C16 180.000 5.0 2 +HV4 const_5 O15 C03 C04 C05 180.000 0.0 1 +HV4 const_6 C03 C04 C05 C06 0.000 0.0 1 +HV4 const_7 C04 C05 C06 C07 180.000 0.0 1 +HV4 sp2_sp2_2 C01 C06 C07 C08 180.000 5.0 2 +HV4 sp2_sp2_3 C06 C07 C08 C09 180.000 5.0 2 +HV4 const_8 C07 C08 S12 C11 180.000 0.0 1 +HV4 const_9 C07 C08 C09 O14 0.000 0.0 1 +HV4 const_10 O14 C09 N10 C11 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HV4 plan-1 C07 0.020 -HV4 plan-1 C08 0.020 -HV4 plan-1 C09 0.020 -HV4 plan-1 C11 0.020 -HV4 plan-1 H9 0.020 -HV4 plan-1 N10 0.020 -HV4 plan-1 O14 0.020 -HV4 plan-1 S12 0.020 -HV4 plan-1 S13 0.020 -HV4 plan-2 C01 0.020 -HV4 plan-2 C02 0.020 -HV4 plan-2 C03 0.020 -HV4 plan-2 C04 0.020 -HV4 plan-2 C05 0.020 -HV4 plan-2 C06 0.020 -HV4 plan-2 C07 0.020 -HV4 plan-2 H1 0.020 -HV4 plan-2 H2 0.020 -HV4 plan-2 H3 0.020 -HV4 plan-2 H4 0.020 -HV4 plan-2 O15 0.020 -HV4 plan-3 C06 0.020 -HV4 plan-3 C07 0.020 -HV4 plan-3 C08 0.020 -HV4 plan-3 H5 0.020 +HV4 plan-1 C07 0.020 +HV4 plan-1 C08 0.020 +HV4 plan-1 C09 0.020 +HV4 plan-1 C11 0.020 +HV4 plan-1 H9 0.020 +HV4 plan-1 N10 0.020 +HV4 plan-1 O14 0.020 +HV4 plan-1 S12 0.020 +HV4 plan-1 S13 0.020 +HV4 plan-2 C01 0.020 +HV4 plan-2 C02 0.020 +HV4 plan-2 C03 0.020 +HV4 plan-2 C04 0.020 +HV4 plan-2 C05 0.020 +HV4 plan-2 C06 0.020 +HV4 plan-2 C07 0.020 +HV4 plan-2 H1 0.020 +HV4 plan-2 H2 0.020 +HV4 plan-2 H3 0.020 +HV4 plan-2 H4 0.020 +HV4 plan-2 O15 0.020 +HV4 plan-3 C06 0.020 +HV4 plan-3 C07 0.020 +HV4 plan-3 C08 0.020 +HV4 plan-3 H5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HV4 ring-1 C08 YES +HV4 ring-1 C09 YES +HV4 ring-1 C11 YES +HV4 ring-1 N10 YES +HV4 ring-1 S12 YES +HV4 ring-2 C01 YES +HV4 ring-2 C02 YES +HV4 ring-2 C03 YES +HV4 ring-2 C04 YES +HV4 ring-2 C05 YES +HV4 ring-2 C06 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -HV4 SMILES ACDLabs 12.01 C(#C)COc1ccc(cc1)\C=C2/SC(=S)NC2=O -HV4 InChI InChI 1.03 InChI=1S/C13H9NO2S2/c1-2-7-16-10-5-3-9(4-6-10)8-11-12(15)14-13(17)18-11/h1,3-6,8H,7H2,(H,14,15,17)/b11-8- -HV4 InChIKey InChI 1.03 QREKGPHPIGGKCE-FLIBITNWSA-N -HV4 SMILES_CANONICAL CACTVS 3.385 O=C/1NC(=S)SC/1=C/c2ccc(OCC#C)cc2 -HV4 SMILES CACTVS 3.385 O=C1NC(=S)SC1=Cc2ccc(OCC#C)cc2 -HV4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C#CCOc1ccc(cc1)/C=C\2/C(=O)NC(=S)S2 -HV4 SMILES "OpenEye OEToolkits" 2.0.6 C#CCOc1ccc(cc1)C=C2C(=O)NC(=S)S2 +HV4 SMILES ACDLabs 12.01 "C(#C)COc1ccc(cc1)\C=C2/SC(=S)NC2=O" +HV4 InChI InChI 1.03 "InChI=1S/C13H9NO2S2/c1-2-7-16-10-5-3-9(4-6-10)8-11-12(15)14-13(17)18-11/h1,3-6,8H,7H2,(H,14,15,17)/b11-8-" +HV4 InChIKey InChI 1.03 QREKGPHPIGGKCE-FLIBITNWSA-N +HV4 SMILES_CANONICAL CACTVS 3.385 "O=C/1NC(=S)SC/1=C/c2ccc(OCC#C)cc2" +HV4 SMILES CACTVS 3.385 "O=C1NC(=S)SC1=Cc2ccc(OCC#C)cc2" +HV4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C#CCOc1ccc(cc1)/C=C\2/C(=O)NC(=S)S2" +HV4 SMILES "OpenEye OEToolkits" 2.0.6 "C#CCOc1ccc(cc1)C=C2C(=O)NC(=S)S2" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HV4 acedrg 243 "dictionary generator" -HV4 acedrg_database 11 "data source" -HV4 rdkit 2017.03.2 "Chemoinformatics tool" -HV4 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HV4 acedrg 326 "dictionary generator" +HV4 acedrg_database 12 "data source" +HV4 rdkit 2023.03.3 "Chemoinformatics tool" +HV4 servalcat 0.4.120 'optimization tool' diff --git a/h/HWN.cif b/h/HWN.cif index 0e2e574ac..81210890d 100644 --- a/h/HWN.cif +++ b/h/HWN.cif @@ -20,88 +20,88 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HWN C11 C1 C CH3 0 5.508 54.841 63.229 -HWN C6 C2 C CR56 0 5.589 50.503 61.971 -HWN C8 C3 C CR5 0 6.437 52.777 62.199 -HWN C3 C4 C CSP 0 3.785 50.336 56.402 -HWN N2 N1 N NRD6 0 5.154 48.539 60.132 -HWN C10 C5 C CT 0 6.810 54.184 62.731 -HWN C4 C6 C CR6 0 5.736 49.668 59.662 -HWN C1 C7 C CH2 0 5.434 48.737 57.317 -HWN N4 N2 N NH0 0 4.225 47.205 61.861 -HWN C7 C8 C CR15 0 5.888 51.693 62.846 -HWN N3 N3 N NRD6 0 5.017 49.357 62.373 -HWN C9 C9 C CR56 0 5.972 50.703 60.633 -HWN N1 N4 N NSP 0 3.647 51.386 55.982 -HWN C2 C10 C CH2 0 3.975 49.019 57.013 -HWN C5 C11 C CR6 0 4.814 48.393 61.438 -HWN N N5 N NH0 0 6.046 49.697 58.297 -HWN C C12 C CH3 0 6.993 50.659 57.727 -HWN S S1 S S2 0 6.646 52.304 60.544 -HWN C13 C13 C CH3 0 7.790 54.003 63.908 -HWN C12 C14 C CH3 0 7.467 55.106 61.683 -HWN C14 C15 C CH3 0 3.875 47.060 63.287 -HWN C15 C16 C CH1 0 3.881 45.971 61.000 -HWN C19 C17 C CH2 0 5.094 45.305 60.335 -HWN N5 N6 N N30 0 4.926 45.476 58.883 -HWN C18 C18 C CH3 0 5.758 44.632 58.014 -HWN C17 C19 C CH2 0 3.465 45.426 58.655 -HWN C16 C20 C CH2 0 2.902 46.228 59.827 -HWN H1 H1 H H 0 5.096 54.278 63.908 -HWN H2 H2 H H 0 4.889 54.943 62.485 -HWN H3 H3 H H 0 5.698 55.717 63.611 -HWN H4 H4 H H 0 5.514 47.829 57.676 -HWN H5 H5 H H 0 5.938 48.753 56.472 -HWN H6 H6 H H 0 5.693 51.699 63.765 -HWN H8 H8 H H 0 3.631 48.337 56.407 -HWN H9 H9 H H 0 3.455 48.973 57.836 -HWN H10 H10 H H 0 7.309 50.367 56.854 -HWN H11 H11 H H 0 7.765 50.741 58.312 -HWN H12 H12 H H 0 6.560 51.525 57.632 -HWN H13 H13 H H 0 8.014 54.870 64.294 -HWN H14 H14 H H 0 8.604 53.573 63.592 -HWN H15 H15 H H 0 7.382 53.445 64.593 -HWN H16 H16 H H 0 7.685 55.967 62.085 -HWN H17 H17 H H 0 6.854 55.249 60.940 -HWN H18 H18 H H 0 8.283 54.694 61.348 -HWN H19 H19 H H 0 3.480 46.189 63.466 -HWN H20 H20 H H 0 3.235 47.750 63.535 -HWN H21 H21 H H 0 4.678 47.157 63.829 -HWN H22 H22 H H 0 3.467 45.277 61.568 -HWN H23 H23 H H 0 5.923 45.734 60.633 -HWN H24 H24 H H 0 5.129 44.356 60.575 -HWN H26 H26 H H 0 6.694 44.788 58.209 -HWN H27 H27 H H 0 5.588 44.853 57.086 -HWN H28 H28 H H 0 5.549 43.697 58.165 -HWN H29 H29 H H 0 3.132 44.507 58.664 -HWN H30 H30 H H 0 3.232 45.839 57.805 -HWN H31 H31 H H 0 2.871 47.183 59.605 -HWN H32 H32 H H 0 2.003 45.906 60.059 +HWN C11 C1 C CH3 0 4.935 53.364 57.619 +HWN C6 C2 C CR56 0 5.441 50.040 60.480 +HWN C8 C3 C CR5 0 6.003 52.058 59.470 +HWN C3 C4 C CSP 0 9.451 47.437 58.084 +HWN N2 N1 N N20 0 6.562 47.734 61.382 +HWN C10 C5 C CT 0 5.871 53.446 58.837 +HWN C4 C6 C CR6 0 7.402 48.670 60.910 +HWN C1 C7 C CH2 0 9.191 46.931 60.481 +HWN N4 N2 N NH0 0 4.439 46.954 62.008 +HWN C7 C8 C CR15 0 4.971 51.277 59.961 +HWN N3 N3 N N20 0 4.635 49.082 61.014 +HWN C9 C9 C CR56 0 6.826 49.873 60.397 +HWN N1 N4 N NSP 0 9.929 48.136 57.325 +HWN C2 C10 C CH2 0 8.833 46.542 59.062 +HWN C5 C11 C CR6 0 5.230 47.959 61.461 +HWN N N5 N NH0 0 8.760 48.310 60.870 +HWN C C12 C CH3 0 9.852 49.254 61.104 +HWN S S1 S S2 0 7.532 51.255 59.675 +HWN C13 C13 C CH3 0 5.273 54.414 59.873 +HWN C12 C14 C CH3 0 7.232 54.000 58.374 +HWN C14 C15 C CH3 0 5.076 45.682 62.396 +HWN C15 C16 C CH1 0 2.919 47.017 62.282 +HWN C19 C17 C CH2 0 2.056 47.162 61.021 +HWN N5 N6 N N30 0 1.550 48.544 61.034 +HWN C18 C18 C CH3 0 0.484 48.869 60.077 +HWN C17 C19 C CH2 0 1.276 48.837 62.458 +HWN C16 C20 C CH2 0 2.446 48.181 63.191 +HWN H1 H1 H H 0 4.056 53.054 57.898 +HWN H2 H2 H H 0 5.298 52.735 56.970 +HWN H3 H3 H H 0 4.847 54.240 57.201 +HWN H4 H4 H H 0 8.778 46.288 61.099 +HWN H5 H5 H H 0 10.166 46.847 60.591 +HWN H6 H6 H H 0 4.064 51.526 59.940 +HWN H8 H8 H H 0 9.130 45.630 58.888 +HWN H9 H9 H H 0 7.865 46.567 58.949 +HWN H10 H10 H H 0 10.515 48.862 61.701 +HWN H11 H11 H H 0 9.508 50.058 61.528 +HWN H12 H12 H H 0 10.271 49.489 60.257 +HWN H13 H13 H H 0 5.181 55.306 59.488 +HWN H14 H14 H H 0 5.855 54.460 60.652 +HWN H15 H15 H H 0 4.397 54.097 60.154 +HWN H16 H16 H H 0 7.114 54.881 57.972 +HWN H17 H17 H H 0 7.627 53.405 57.713 +HWN H18 H18 H H 0 7.835 54.083 59.134 +HWN H19 H19 H H 0 4.416 45.041 62.712 +HWN H20 H20 H H 0 5.720 45.846 63.107 +HWN H21 H21 H H 0 5.537 45.302 61.627 +HWN H22 H22 H H 0 2.628 46.180 62.719 +HWN H23 H23 H H 0 2.595 47.004 60.219 +HWN H24 H24 H H 0 1.319 46.516 61.036 +HWN H26 H26 H H 0 0.790 48.691 59.175 +HWN H27 H27 H H 0 0.253 49.807 60.153 +HWN H28 H28 H H 0 -0.300 48.329 60.263 +HWN H29 H29 H H 0 0.423 48.455 62.745 +HWN H30 H30 H H 0 1.259 49.797 62.617 +HWN H31 H31 H H 0 3.171 48.829 63.324 +HWN H32 H32 H H 0 2.148 47.831 64.059 loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type -HWN C11 C(CC[5]CC)(H)3 -HWN C6 C[5,6a](C[5,6a]C[6a]S[5])(N[6a]C[6a])(C[5]C[5]H){1|C<4>,1|N<2>,2|N<3>} -HWN C8 C[5](C[5]C[5,6a]H)(S[5]C[5,6a])(CC3){1|C<3>,1|N<2>} +HWN C11 C(CC[5a]CC)(H)3 +HWN C6 C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(N[6a]C[6a]){1|C<4>,1|N<2>,2|N<3>} +HWN C8 C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC3){1|C<3>,1|N<2>} HWN C3 C(CCHH)(N) -HWN N2 N[6a](C[6a]C[5,6a]N)(C[6a]N[6a]N){1|C<3>,1|S<2>} -HWN C10 C(C[5]C[5]S[5])(CH3)3 -HWN C4 C[6a](C[5,6a]C[5,6a]S[5])(N[6a]C[6a])(NCC){1|N<2>,1|N<3>,2|C<3>} +HWN N2 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]N){1|C<3>,1|S<2>} +HWN C10 C(C[5a]C[5a]S[5a])(CH3)3 +HWN C4 C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]C[6a])(NCC){1|N<2>,1|N<3>,2|C<3>} HWN C1 C(NC[6a]C)(CCHH)(H)2 HWN N4 N(C[6a]N[6a]2)(C[5]C[5]2H)(CH3) -HWN C7 C[5](C[5,6a]C[5,6a]N[6a])(C[5]S[5]C)(H){2|C<3>} -HWN N3 N[6a](C[5,6a]C[5,6a]C[5])(C[6a]N[6a]N){1|H<1>,1|S<2>,2|C<3>} -HWN C9 C[5,6a](C[5,6a]N[6a]C[5])(C[6a]N[6a]N)(S[5]C[5]){1|C<3>,1|C<4>,1|H<1>} +HWN C7 C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]C)(H){2|C<3>} +HWN N3 N[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]N[6a]N){1|H<1>,1|S<2>,2|C<3>} +HWN C9 C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]N)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} HWN N1 N(CC) HWN C2 C(CHHN)(CN)(H)2 -HWN C5 C[6a](N[6a]C[5,6a])(N[6a]C[6a])(NC[5]C){1|N<3>,2|C<3>} -HWN N N(C[6a]C[5,6a]N[6a])(CCHH)(CH3) +HWN C5 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(NC[5]C){1|N<3>,2|C<3>} +HWN N N(C[6a]C[5a,6a]N[6a])(CCHH)(CH3) HWN C C(NC[6a]C)(H)3 -HWN S S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C){1|H<1>,1|N<3>,2|N<2>} -HWN C13 C(CC[5]CC)(H)3 -HWN C12 C(CC[5]CC)(H)3 +HWN S S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|N<3>,2|N<2>} +HWN C13 C(CC[5a]CC)(H)3 +HWN C12 C(CC[5a]CC)(H)3 HWN C14 C(NC[6a]C[5])(H)3 HWN C15 C[5](C[5]C[5]HH)(C[5]N[5]HH)(NC[6a]C)(H){1|C<4>,2|H<1>} HWN C19 C[5](C[5]C[5]HN)(N[5]C[5]C)(H)2{4|H<1>} @@ -114,7 +114,7 @@ HWN H2 H(CCHH) HWN H3 H(CCHH) HWN H4 H(CCHN) HWN H5 H(CCHN) -HWN H6 H(C[5]C[5,6a]C[5]) +HWN H6 H(C[5a]C[5a,6a]C[5a]) HWN H8 H(CCCH) HWN H9 H(CCCH) HWN H10 H(CHHN) @@ -158,33 +158,33 @@ HWN C15 C19 SINGLE n 1.530 0.0101 1.530 0.0101 HWN C3 C2 SINGLE n 1.460 0.0200 1.460 0.0200 HWN N5 C17 SINGLE n 1.474 0.0131 1.474 0.0131 HWN C1 N SINGLE n 1.462 0.0169 1.462 0.0169 -HWN C4 N SINGLE n 1.375 0.0116 1.375 0.0116 +HWN C4 N SINGLE n 1.364 0.0177 1.364 0.0177 HWN C1 C2 SINGLE n 1.502 0.0200 1.502 0.0200 HWN C15 C16 SINGLE n 1.539 0.0159 1.539 0.0159 HWN N4 C15 SINGLE n 1.476 0.0200 1.476 0.0200 -HWN N2 C4 SINGLE y 1.339 0.0117 1.339 0.0117 -HWN C4 C9 DOUBLE y 1.411 0.0147 1.411 0.0147 +HWN N2 C4 SINGLE y 1.339 0.0118 1.339 0.0118 +HWN C4 C9 DOUBLE y 1.420 0.0118 1.420 0.0118 HWN C17 C16 SINGLE n 1.529 0.0100 1.529 0.0100 HWN N2 C5 DOUBLE y 1.348 0.0100 1.348 0.0100 -HWN C9 S SINGLE n 1.742 0.0124 1.742 0.0124 -HWN C6 C9 SINGLE y 1.387 0.0200 1.387 0.0200 +HWN C9 S SINGLE y 1.732 0.0178 1.732 0.0178 +HWN C6 C9 SINGLE y 1.403 0.0186 1.403 0.0186 HWN N4 C5 SINGLE n 1.350 0.0148 1.350 0.0148 -HWN N3 C5 SINGLE y 1.351 0.0118 1.351 0.0118 -HWN C8 S SINGLE n 1.742 0.0152 1.742 0.0152 +HWN N3 C5 SINGLE y 1.344 0.0112 1.344 0.0112 +HWN C8 S SINGLE y 1.739 0.0100 1.739 0.0100 HWN N4 C14 SINGLE n 1.453 0.0136 1.453 0.0136 -HWN C6 N3 DOUBLE y 1.342 0.0183 1.342 0.0183 -HWN C6 C7 SINGLE n 1.483 0.0200 1.483 0.0200 -HWN C10 C12 SINGLE n 1.532 0.0100 1.532 0.0100 -HWN C8 C7 DOUBLE n 1.359 0.0200 1.359 0.0200 -HWN C8 C10 SINGLE n 1.518 0.0183 1.518 0.0183 -HWN C11 C10 SINGLE n 1.532 0.0100 1.532 0.0100 -HWN C10 C13 SINGLE n 1.532 0.0100 1.532 0.0100 +HWN C6 N3 DOUBLE y 1.365 0.0200 1.365 0.0200 +HWN C6 C7 SINGLE y 1.391 0.0200 1.391 0.0200 +HWN C10 C12 SINGLE n 1.528 0.0100 1.528 0.0100 +HWN C8 C7 DOUBLE y 1.357 0.0161 1.357 0.0161 +HWN C8 C10 SINGLE n 1.515 0.0108 1.515 0.0108 +HWN C11 C10 SINGLE n 1.528 0.0100 1.528 0.0100 +HWN C10 C13 SINGLE n 1.528 0.0100 1.528 0.0100 HWN C11 H1 SINGLE n 1.092 0.0100 0.972 0.0176 HWN C11 H2 SINGLE n 1.092 0.0100 0.972 0.0176 HWN C11 H3 SINGLE n 1.092 0.0100 0.972 0.0176 HWN C1 H4 SINGLE n 1.092 0.0100 0.983 0.0171 HWN C1 H5 SINGLE n 1.092 0.0100 0.983 0.0171 -HWN C7 H6 SINGLE n 1.085 0.0150 0.939 0.0200 +HWN C7 H6 SINGLE n 1.085 0.0150 0.940 0.0100 HWN C2 H8 SINGLE n 1.092 0.0100 0.975 0.0100 HWN C2 H9 SINGLE n 1.092 0.0100 0.975 0.0100 HWN C H10 SINGLE n 1.092 0.0100 0.973 0.0189 @@ -217,29 +217,29 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HWN C10 C11 H1 109.467 1.50 -HWN C10 C11 H2 109.467 1.50 -HWN C10 C11 H3 109.467 1.50 -HWN H1 C11 H2 109.386 1.50 -HWN H1 C11 H3 109.386 1.50 -HWN H2 C11 H3 109.386 1.50 -HWN C9 C6 N3 121.345 1.54 -HWN C9 C6 C7 110.162 1.50 -HWN N3 C6 C7 128.493 2.58 -HWN S C8 C7 114.887 3.00 -HWN S C8 C10 116.474 3.00 -HWN C7 C8 C10 128.639 3.00 -HWN N1 C3 C2 177.704 2.08 -HWN C4 N2 C5 118.188 1.50 -HWN C12 C10 C8 110.845 3.00 -HWN C12 C10 C11 108.082 3.00 -HWN C12 C10 C13 108.082 3.00 -HWN C8 C10 C11 110.845 3.00 -HWN C8 C10 C13 110.845 3.00 -HWN C11 C10 C13 108.082 3.00 -HWN N C4 N2 117.728 1.56 -HWN N C4 C9 122.516 3.00 -HWN N2 C4 C9 119.756 3.00 +HWN C10 C11 H1 109.443 1.50 +HWN C10 C11 H2 109.443 1.50 +HWN C10 C11 H3 109.443 1.50 +HWN H1 C11 H2 109.305 1.82 +HWN H1 C11 H3 109.305 1.82 +HWN H2 C11 H3 109.305 1.82 +HWN C9 C6 N3 121.813 1.50 +HWN C9 C6 C7 111.806 1.50 +HWN N3 C6 C7 126.381 3.00 +HWN S C8 C7 111.797 1.50 +HWN S C8 C10 119.731 2.19 +HWN C7 C8 C10 128.472 3.00 +HWN N1 C3 C2 180.000 3.00 +HWN C4 N2 C5 119.110 1.50 +HWN C12 C10 C8 109.826 1.50 +HWN C12 C10 C11 108.636 1.50 +HWN C12 C10 C13 108.636 1.50 +HWN C8 C10 C11 109.826 1.50 +HWN C8 C10 C13 109.826 1.50 +HWN C11 C10 C13 108.636 1.50 +HWN N C4 N2 116.285 1.50 +HWN N C4 C9 124.670 1.50 +HWN N2 C4 C9 119.045 1.60 HWN N C1 C2 111.151 3.00 HWN N C1 H4 108.965 1.50 HWN N C1 H5 108.965 1.50 @@ -249,44 +249,44 @@ HWN H4 C1 H5 107.917 1.50 HWN C15 N4 C5 122.090 3.00 HWN C15 N4 C14 117.591 3.00 HWN C5 N4 C14 120.318 1.50 -HWN C6 C7 C8 108.518 3.00 -HWN C6 C7 H6 125.705 3.00 -HWN C8 C7 H6 125.777 3.00 -HWN C5 N3 C6 115.758 1.50 -HWN C4 C9 S 126.536 3.00 -HWN C4 C9 C6 119.894 2.00 -HWN S C9 C6 113.570 3.00 +HWN C6 C7 C8 107.715 1.50 +HWN C6 C7 H6 127.420 3.00 +HWN C8 C7 H6 124.865 1.50 +HWN C5 N3 C6 116.045 1.50 +HWN C4 C9 S 129.362 1.50 +HWN C4 C9 C6 118.569 1.50 +HWN S C9 C6 112.069 1.50 HWN C3 C2 C1 109.601 3.00 HWN C3 C2 H8 109.220 1.50 HWN C3 C2 H9 109.220 1.50 HWN C1 C2 H8 109.757 1.50 HWN C1 C2 H9 109.757 1.50 HWN H8 C2 H9 107.945 1.50 -HWN N2 C5 N4 117.470 1.50 -HWN N2 C5 N3 125.060 2.02 -HWN N4 C5 N3 117.470 1.50 -HWN C N C1 116.869 3.00 -HWN C N C4 121.539 3.00 -HWN C1 N C4 121.592 3.00 +HWN N2 C5 N4 117.291 1.50 +HWN N2 C5 N3 125.417 1.50 +HWN N4 C5 N3 117.291 1.50 +HWN C N C1 116.466 3.00 +HWN C N C4 122.344 2.68 +HWN C1 N C4 121.189 3.00 HWN N C H10 109.588 1.50 HWN N C H11 109.588 1.50 HWN N C H12 109.588 1.50 HWN H10 C H11 109.349 2.63 HWN H10 C H12 109.349 2.63 HWN H11 C H12 109.349 2.63 -HWN C9 S C8 109.471 3.00 -HWN C10 C13 H13 109.467 1.50 -HWN C10 C13 H14 109.467 1.50 -HWN C10 C13 H15 109.467 1.50 -HWN H13 C13 H14 109.386 1.50 -HWN H13 C13 H15 109.386 1.50 -HWN H14 C13 H15 109.386 1.50 -HWN C10 C12 H16 109.467 1.50 -HWN C10 C12 H17 109.467 1.50 -HWN C10 C12 H18 109.467 1.50 -HWN H16 C12 H17 109.386 1.50 -HWN H16 C12 H18 109.386 1.50 -HWN H17 C12 H18 109.386 1.50 +HWN C9 S C8 96.612 1.50 +HWN C10 C13 H13 109.443 1.50 +HWN C10 C13 H14 109.443 1.50 +HWN C10 C13 H15 109.443 1.50 +HWN H13 C13 H14 109.305 1.82 +HWN H13 C13 H15 109.305 1.82 +HWN H14 C13 H15 109.305 1.82 +HWN C10 C12 H16 109.443 1.50 +HWN C10 C12 H17 109.443 1.50 +HWN C10 C12 H18 109.443 1.50 +HWN H16 C12 H17 109.305 1.82 +HWN H16 C12 H18 109.305 1.82 +HWN H17 C12 H18 109.305 1.82 HWN N4 C14 H19 109.558 1.50 HWN N4 C14 H20 109.558 1.50 HWN N4 C14 H21 109.558 1.50 @@ -338,35 +338,30 @@ _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period HWN sp3_sp3_1 C12 C10 C11 H1 180.000 10.0 3 -HWN const_0 N2 C5 N3 C6 0.000 0.0 1 +HWN const_0 N4 C5 N3 C6 180.000 0.0 1 +HWN const_1 C4 C9 S C8 180.000 0.0 1 HWN sp2_sp3_1 C1 N C H10 0.000 20.0 6 -HWN const_1 C9 C6 N3 C5 0.000 0.0 1 -HWN const_2 N3 C6 C9 C4 0.000 0.0 1 -HWN const_3 C7 C6 C9 S 0.000 0.0 1 -HWN sp2_sp2_1 C9 C6 C7 C8 0.000 5.0 1 -HWN sp2_sp2_2 N3 C6 C7 H6 0.000 5.0 1 +HWN const_2 C9 C6 N3 C5 0.000 0.0 1 +HWN const_3 N3 C6 C9 C4 0.000 0.0 1 +HWN const_4 C9 C6 C7 C8 0.000 0.0 1 HWN sp3_sp3_2 N4 C15 C19 N5 -60.000 10.0 3 HWN sp3_sp3_3 N4 C15 C16 C17 60.000 10.0 3 HWN sp3_sp3_4 C15 C19 N5 C18 60.000 10.0 3 HWN sp3_sp3_5 H26 C18 N5 C19 -60.000 10.0 3 HWN sp3_sp3_6 C16 C17 N5 C18 180.000 10.0 3 HWN sp3_sp3_7 C15 C16 C17 N5 -60.000 10.0 3 +HWN const_5 C10 C8 S C9 180.000 0.0 1 HWN sp2_sp3_2 S C8 C10 C12 -90.000 20.0 6 -HWN sp2_sp2_3 C6 C7 C8 S 0.000 5.0 1 -HWN sp2_sp2_4 H6 C7 C8 C10 0.000 5.0 1 -HWN sp3_sp3_37 N1 C3 C2 C1 180.000 20.0 3 -HWN const_4 N3 C5 N2 C4 0.000 0.0 1 -HWN const_5 C9 C4 N2 C5 0.000 0.0 1 +HWN const_6 C6 C7 C8 C10 180.000 0.0 1 +HWN const_7 N4 C5 N2 C4 180.000 0.0 1 +HWN const_8 N C4 N2 C5 180.000 0.0 1 HWN sp3_sp3_8 C12 C10 C13 H13 60.000 10.0 3 HWN sp3_sp3_9 C11 C10 C12 H16 60.000 10.0 3 -HWN const_6 N2 C4 C9 C6 0.000 0.0 1 -HWN const_7 N C4 C9 S 0.000 0.0 1 -HWN sp2_sp2_5 C9 C4 N C1 180.000 5.0 2 -HWN sp2_sp2_6 N2 C4 N C 180.000 5.0 2 +HWN const_9 N C4 C9 S 0.000 0.0 1 +HWN sp2_sp2_1 N2 C4 N C 180.000 5.0 2 HWN sp3_sp3_10 N C1 C2 C3 180.000 10.0 3 HWN sp2_sp3_3 C N C1 C2 120.000 20.0 6 -HWN sp2_sp2_7 N2 C5 N4 C15 180.000 5.0 2 -HWN sp2_sp2_8 N3 C5 N4 C14 180.000 5.0 2 +HWN sp2_sp2_2 N2 C5 N4 C14 0.000 5.0 2 HWN sp2_sp3_4 C15 N4 C14 H19 0.000 20.0 6 HWN sp2_sp3_5 C14 N4 C15 C19 180.000 20.0 6 @@ -398,21 +393,22 @@ HWN plan-1 N3 0.020 HWN plan-1 N4 0.020 HWN plan-1 S 0.020 HWN plan-2 C10 0.020 +HWN plan-2 C4 0.020 +HWN plan-2 C6 0.020 HWN plan-2 C7 0.020 HWN plan-2 C8 0.020 +HWN plan-2 C9 0.020 +HWN plan-2 H6 0.020 +HWN plan-2 N3 0.020 HWN plan-2 S 0.020 HWN plan-3 C14 0.020 HWN plan-3 C15 0.020 HWN plan-3 C5 0.020 HWN plan-3 N4 0.020 -HWN plan-4 C6 0.020 -HWN plan-4 C7 0.020 -HWN plan-4 C8 0.020 -HWN plan-4 H6 0.020 -HWN plan-5 C 0.020 -HWN plan-5 C1 0.020 -HWN plan-5 C4 0.020 -HWN plan-5 N 0.020 +HWN plan-4 C 0.020 +HWN plan-4 C1 0.020 +HWN plan-4 C4 0.020 +HWN plan-4 N 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -425,11 +421,11 @@ HWN ring-1 C4 YES HWN ring-1 N3 YES HWN ring-1 C9 YES HWN ring-1 C5 YES -HWN ring-2 C6 NO -HWN ring-2 C8 NO -HWN ring-2 C7 NO -HWN ring-2 C9 NO -HWN ring-2 S NO +HWN ring-2 C6 YES +HWN ring-2 C8 YES +HWN ring-2 C7 YES +HWN ring-2 C9 YES +HWN ring-2 S YES HWN ring-3 C15 NO HWN ring-3 C19 NO HWN ring-3 N5 NO @@ -454,7 +450,7 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HWN acedrg 290 "dictionary generator" +HWN acedrg 326 "dictionary generator" HWN acedrg_database 12 "data source" -HWN rdkit 2019.09.1 "Chemoinformatics tool" -HWN servalcat 0.4.57 'optimization tool' +HWN rdkit 2023.03.3 "Chemoinformatics tool" +HWN servalcat 0.4.120 'optimization tool' diff --git a/i/I09.cif b/i/I09.cif index c14809edb..02d1c3d6d 100644 --- a/i/I09.cif +++ b/i/I09.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,167 +7,242 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -I09 I09 (3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-D-prolinamide NON-POLYMER 68 35 . -# +I09 I09 "(3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-D-prolinamide" NON-POLYMER 68 35 . + data_comp_I09 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -I09 C1 C CH1 0 4.040 -29.958 17.151 -I09 C10 C C 0 4.802 -31.281 17.244 -I09 N11 N NH1 0 5.357 -31.728 16.110 -I09 C12 C CH2 0 6.149 -32.958 16.045 -I09 C13 C CH2 0 5.287 -34.203 16.056 -I09 C14 C CH1 0 6.054 -35.505 15.894 -I09 O14 O OH1 0 6.611 -35.572 14.583 -I09 C15 C CH2 0 5.157 -36.702 16.131 -I09 O15 O OH1 0 4.132 -36.789 15.144 -I09 O10 O O 0 4.887 -31.876 18.319 -I09 N1 N NT1 0 3.023 -29.932 16.083 -I09 C2 C CH1 0 4.977 -28.762 16.788 -I09 C21 C CR6 0 5.719 -28.111 17.942 -I09 C26 C CR16 0 5.094 -27.815 19.152 -I09 C25 C CR16 0 5.795 -27.216 20.191 -I09 C22 C CR16 0 7.069 -27.792 17.805 -I09 C23 C CR6 0 7.752 -27.198 18.853 -I09 CL2 CL CL 0 9.439 -26.813 18.649 -I09 C24 C CR16 0 7.133 -26.904 20.049 -I09 C3 C CT 0 4.087 -27.840 15.923 -I09 C37 C CSP 0 3.076 -27.176 16.766 -I09 N37 N NSP 0 2.301 -26.635 17.421 -I09 C31 C CR6 0 4.906 -26.838 15.108 -I09 C32 C CR16 0 5.847 -27.275 14.172 -I09 C33 C CR16 0 6.602 -26.384 13.424 -I09 C36 C CR16 0 4.760 -25.455 15.261 -I09 C35 C CR16 0 5.511 -24.557 14.515 -I09 C34 C CR6 0 6.424 -25.034 13.605 -I09 CL3 CL CL 0 7.368 -23.910 12.668 -I09 C4 C CH1 0 3.372 -28.913 15.072 -I09 C41 C CH2 0 2.151 -28.444 14.274 -I09 C42 C CT 0 1.834 -29.179 12.952 -I09 C45 C CH3 0 1.739 -30.692 13.164 -I09 C44 C CH3 0 2.903 -28.889 11.897 -I09 C43 C CH3 0 0.488 -28.677 12.429 -I09 H1 H H 0 3.594 -29.780 18.008 -I09 H2 H H 0 5.238 -31.264 15.357 -I09 H3 H H 0 6.767 -32.982 16.806 -I09 H4 H H 0 6.683 -32.942 15.222 -I09 H5 H H 0 4.627 -34.138 15.328 -I09 H6 H H 0 4.792 -34.238 16.907 -I09 H7 H H 0 6.795 -35.524 16.553 -I09 H8 H H 0 7.285 -36.087 14.591 -I09 H9 H H 0 4.741 -36.630 17.024 -I09 H10 H H 0 5.699 -37.528 16.108 -I09 H11 H H 0 3.690 -37.497 15.283 -I09 H12 H H 0 2.920 -30.732 15.707 -I09 H14 H H 0 5.669 -29.113 16.181 -I09 H15 H H 0 4.184 -28.016 19.267 -I09 H16 H H 0 5.354 -27.023 21.002 -I09 H17 H H 0 7.512 -27.981 17.004 -I09 H18 H H 0 7.611 -26.499 20.752 -I09 H19 H H 0 5.977 -28.199 14.043 -I09 H20 H H 0 7.228 -26.701 12.799 -I09 H21 H H 0 4.139 -25.114 15.880 -I09 H22 H H 0 5.396 -23.632 14.632 -I09 H23 H H 0 4.042 -29.304 14.462 -I09 H24 H H 0 2.260 -27.496 14.054 -I09 H25 H H 0 1.360 -28.521 14.846 -I09 H26 H H 0 1.170 -30.876 13.932 -I09 H27 H H 0 2.626 -31.057 13.325 -I09 H28 H H 0 1.357 -31.108 12.372 -I09 H29 H H 0 3.058 -27.929 11.846 -I09 H30 H H 0 2.601 -29.213 11.030 -I09 H31 H H 0 3.732 -29.337 12.137 -I09 H32 H H 0 0.532 -27.715 12.289 -I09 H33 H H 0 -0.209 -28.878 13.077 -I09 H34 H H 0 0.281 -29.117 11.586 +I09 C1 C1 C CH1 0 0.446 -0.069 -1.457 +I09 C10 C10 C C 0 1.893 -0.238 -0.994 +I09 N11 N11 N NH1 0 2.212 -0.045 0.302 +I09 C12 C12 C CH2 0 3.565 -0.134 0.837 +I09 C13 C13 C CH2 0 4.359 1.152 0.625 +I09 C14 C14 C CH1 0 5.880 1.062 0.755 +I09 O14 O14 O OH1 0 6.205 0.932 2.145 +I09 C15 C15 C CH2 0 6.594 2.270 0.173 +I09 O15 O15 O OH1 0 6.690 2.183 -1.246 +I09 O10 O10 O O 0 2.722 -0.541 -1.859 +I09 N1 N1 N N31 0 -0.186 1.148 -0.933 +I09 C2 C2 C CH1 0 -0.479 -1.235 -1.023 +I09 C21 C21 C CR6 0 -0.626 -2.440 -1.947 +I09 C26 C26 C CR16 0 -0.623 -3.705 -1.365 +I09 C25 C25 C CR16 0 -0.753 -4.852 -2.133 +I09 C22 C22 C CR16 0 -0.772 -2.373 -3.334 +I09 C23 C23 C CR6 0 -0.902 -3.527 -4.081 +I09 CL2 CL2 CL CL 0 -1.079 -3.398 -5.808 +I09 C24 C24 C CR16 0 -0.894 -4.770 -3.499 +I09 C3 C3 C CT 0 -1.790 -0.550 -0.524 +I09 C37 C37 C CSP 0 -2.611 -0.239 -1.716 +I09 N37 N37 N NSP 0 -3.242 0.000 -2.633 +I09 C31 C31 C CR6 0 -2.575 -1.408 0.490 +I09 C32 C32 C CR16 0 -3.846 -1.907 0.200 +I09 C33 C33 C CR16 0 -4.555 -2.677 1.105 +I09 C36 C36 C CR16 0 -2.053 -1.733 1.746 +I09 C35 C35 C CR16 0 -2.754 -2.503 2.657 +I09 C34 C34 C CR6 0 -3.999 -2.966 2.324 +I09 CL3 CL3 CL CL 0 -4.888 -3.935 3.465 +I09 C4 C4 C CH1 0 -1.259 0.812 0.024 +I09 C41 C41 C CH2 0 -2.273 1.972 0.213 +I09 C42 C42 C CT 0 -2.090 3.048 1.366 +I09 C45 C45 C CH3 0 -0.787 3.868 1.192 +I09 C44 C44 C CH3 0 -3.280 4.036 1.263 +I09 C43 C43 C CH3 0 -2.113 2.425 2.782 +I09 H1 H1 H H 0 0.436 -0.018 -2.441 +I09 H2 H2 H H 0 1.572 0.146 0.889 +I09 H3 H3 H H 0 4.032 -0.884 0.413 +I09 H4 H4 H H 0 3.508 -0.320 1.797 +I09 H5 H5 H H 0 4.040 1.818 1.272 +I09 H6 H6 H H 0 4.144 1.495 -0.272 +I09 H7 H7 H H 0 6.202 0.246 0.280 +I09 H8 H8 H H 0 7.033 0.698 2.249 +I09 H9 H9 H H 0 7.500 2.326 0.551 +I09 H10 H10 H H 0 6.115 3.094 0.413 +I09 H11 H11 H H 0 7.100 2.864 -1.534 +I09 H12 H12 H H 0 0.377 1.748 -0.619 +I09 H14 H14 H H 0 -0.025 -1.565 -0.207 +I09 H15 H15 H H 0 -0.528 -3.784 -0.432 +I09 H16 H16 H H 0 -0.746 -5.696 -1.716 +I09 H17 H17 H H 0 -0.784 -1.541 -3.760 +I09 H18 H18 H H 0 -0.983 -5.547 -4.022 +I09 H19 H19 H H 0 -4.243 -1.720 -0.630 +I09 H20 H20 H H 0 -5.410 -2.999 0.886 +I09 H21 H21 H H 0 -1.197 -1.423 1.985 +I09 H22 H22 H H 0 -2.381 -2.706 3.494 +I09 H23 H23 H H 0 -0.817 0.625 0.890 +I09 H24 H24 H H 0 -2.309 2.457 -0.641 +I09 H25 H25 H H 0 -3.156 1.560 0.344 +I09 H26 H26 H H 0 -0.741 4.573 1.866 +I09 H27 H27 H H 0 -0.766 4.272 0.303 +I09 H28 H28 H H 0 -0.012 3.283 1.292 +I09 H29 H29 H H 0 -3.203 4.728 1.950 +I09 H30 H30 H H 0 -4.122 3.557 1.388 +I09 H31 H31 H H 0 -3.285 4.462 0.384 +I09 H32 H32 H H 0 -1.344 1.835 2.897 +I09 H33 H33 H H 0 -2.930 1.905 2.901 +I09 H34 H34 H H 0 -2.079 3.128 3.461 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +I09 C1 C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CNO)(H){1|C<2>,1|C<4>,1|H<1>,3|C<3>} +I09 C10 C(C[5]C[5]N[5]H)(NCH)(O) +I09 N11 N(CC[5]O)(CCHH)(H) +I09 C12 C(CCHH)(NCH)(H)2 +I09 C13 C(CCHO)(CHHN)(H)2 +I09 C14 C(CCHH)(CHHO)(OH)(H) +I09 O14 O(CCCH)(H) +I09 C15 C(CCHO)(OH)(H)2 +I09 O15 O(CCHH)(H) +I09 O10 O(CC[5]N) +I09 N1 N[5](C[5]C[5]CH)2(H){1|C<2>,1|H<1>,2|C<3>} +I09 C2 C[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]N[5]CH)(H){1|C<4>,4|C<3>,4|H<1>} +I09 C21 C[6a](C[6a]C[6a]H)2(C[5]C[5]2H){1|Cl<1>,1|C<2>,1|C<4>,1|N<3>,2|H<1>,3|C<3>} +I09 C26 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,2|C<4>,3|H<1>} +I09 C25 C[6a](C[6a]C[6a]H)2(H){1|Cl<1>,1|C<3>,1|C<4>} +I09 C22 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]Cl)(H){1|C<3>,2|C<4>,3|H<1>} +I09 C23 C[6a](C[6a]C[6a]H)2(Cl){1|C<3>,1|C<4>,1|H<1>} +I09 CL2 Cl(C[6a]C[6a]2) +I09 C24 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +I09 C3 C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]CH)(CN){4|H<1>,5|C<3>} +I09 C37 C(C[5]C[6a]C[5]2)(N) +I09 N37 N(CC[5]) +I09 C31 C[6a](C[6a]C[6a]H)2(C[5]C[5]2C){1|N<3>,2|C<3>,2|C<4>,4|H<1>} +I09 C32 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|Cl<1>,1|C<2>,1|C<3>,1|H<1>,2|C<4>} +I09 C33 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +I09 C36 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|Cl<1>,1|C<2>,1|C<3>,1|H<1>,2|C<4>} +I09 C35 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +I09 C34 C[6a](C[6a]C[6a]H)2(Cl){1|C<3>,2|H<1>} +I09 CL3 Cl(C[6a]C[6a]2) +I09 C4 C[5](C[5]C[6a]C[5]C)(N[5]C[5]H)(CCHH)(H){2|H<1>,4|C<3>} +I09 C41 C(C[5]C[5]N[5]H)(CC3)(H)2 +I09 C42 C(CC[5]HH)(CH3)3 +I09 C45 C(CC3)(H)3 +I09 C44 C(CC3)(H)3 +I09 C43 C(CC3)(H)3 +I09 H1 H(C[5]C[5]N[5]C) +I09 H2 H(NCC) +I09 H3 H(CCHN) +I09 H4 H(CCHN) +I09 H5 H(CCCH) +I09 H6 H(CCCH) +I09 H7 H(CCCO) +I09 H8 H(OC) +I09 H9 H(CCHO) +I09 H10 H(CCHO) +I09 H11 H(OC) +I09 H12 H(N[5]C[5]2) +I09 H14 H(C[5]C[6a]C[5]2) +I09 H15 H(C[6a]C[6a]2) +I09 H16 H(C[6a]C[6a]2) +I09 H17 H(C[6a]C[6a]2) +I09 H18 H(C[6a]C[6a]2) +I09 H19 H(C[6a]C[6a]2) +I09 H20 H(C[6a]C[6a]2) +I09 H21 H(C[6a]C[6a]2) +I09 H22 H(C[6a]C[6a]2) +I09 H23 H(C[5]C[5]N[5]C) +I09 H24 H(CC[5]CH) +I09 H25 H(CC[5]CH) +I09 H26 H(CCHH) +I09 H27 H(CCHH) +I09 H28 H(CCHH) +I09 H29 H(CCHH) +I09 H30 H(CCHH) +I09 H31 H(CCHH) +I09 H32 H(CCHH) +I09 H33 H(CCHH) +I09 H34 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -I09 C42 C44 SINGLE n 1.529 0.0110 1.529 0.0110 -I09 C42 C43 SINGLE n 1.529 0.0110 1.529 0.0110 -I09 C42 C45 SINGLE n 1.529 0.0110 1.529 0.0110 -I09 C41 C42 SINGLE n 1.542 0.0100 1.542 0.0100 -I09 C4 C41 SINGLE n 1.526 0.0110 1.526 0.0110 -I09 C34 CL3 SINGLE n 1.741 0.0100 1.741 0.0100 -I09 C33 C34 SINGLE y 1.373 0.0107 1.373 0.0107 -I09 C32 C33 DOUBLE y 1.384 0.0100 1.384 0.0100 -I09 N1 C4 SINGLE n 1.475 0.0100 1.475 0.0100 -I09 C3 C4 SINGLE n 1.540 0.0100 1.540 0.0100 -I09 C35 C34 DOUBLE y 1.373 0.0107 1.373 0.0107 -I09 C31 C32 SINGLE y 1.387 0.0107 1.387 0.0107 -I09 C14 O14 SINGLE n 1.424 0.0199 1.424 0.0199 -I09 C1 N1 SINGLE n 1.466 0.0141 1.466 0.0141 -I09 C36 C35 SINGLE y 1.384 0.0100 1.384 0.0100 -I09 N11 C12 SINGLE n 1.461 0.0130 1.461 0.0130 -I09 C12 C13 SINGLE n 1.515 0.0135 1.515 0.0135 -I09 C31 C36 DOUBLE y 1.387 0.0107 1.387 0.0107 -I09 C3 C31 SINGLE n 1.516 0.0113 1.516 0.0113 -I09 C10 N11 SINGLE n 1.335 0.0100 1.335 0.0100 -I09 C3 C37 SINGLE n 1.470 0.0100 1.470 0.0100 -I09 C2 C3 SINGLE n 1.540 0.0100 1.540 0.0100 -I09 C13 C14 SINGLE n 1.518 0.0200 1.518 0.0200 -I09 C14 C15 SINGLE n 1.514 0.0100 1.514 0.0100 -I09 C1 C10 SINGLE n 1.525 0.0100 1.525 0.0100 -I09 C1 C2 SINGLE n 1.546 0.0158 1.546 0.0158 -I09 C10 O10 DOUBLE n 1.231 0.0100 1.231 0.0100 -I09 C37 N37 TRIPLE n 1.149 0.0200 1.149 0.0200 -I09 C2 C21 SINGLE n 1.511 0.0100 1.511 0.0100 -I09 C15 O15 SINGLE n 1.425 0.0100 1.425 0.0100 -I09 C21 C22 SINGLE y 1.388 0.0100 1.388 0.0100 -I09 C21 C26 DOUBLE y 1.387 0.0100 1.387 0.0100 -I09 C22 C23 DOUBLE y 1.381 0.0100 1.381 0.0100 -I09 C26 C25 SINGLE y 1.386 0.0100 1.386 0.0100 -I09 C23 CL2 SINGLE n 1.742 0.0100 1.742 0.0100 -I09 C23 C24 SINGLE y 1.375 0.0126 1.375 0.0126 -I09 C25 C24 DOUBLE y 1.378 0.0126 1.378 0.0126 -I09 C1 H1 SINGLE n 1.089 0.0100 0.984 0.0100 -I09 N11 H2 SINGLE n 1.016 0.0100 0.893 0.0200 -I09 C12 H3 SINGLE n 1.089 0.0100 0.981 0.0152 -I09 C12 H4 SINGLE n 1.089 0.0100 0.981 0.0152 -I09 C13 H5 SINGLE n 1.089 0.0100 0.985 0.0100 -I09 C13 H6 SINGLE n 1.089 0.0100 0.985 0.0100 -I09 C14 H7 SINGLE n 1.089 0.0100 0.992 0.0184 -I09 O14 H8 SINGLE n 0.970 0.0120 0.848 0.0200 -I09 C15 H9 SINGLE n 1.089 0.0100 0.988 0.0200 -I09 C15 H10 SINGLE n 1.089 0.0100 0.988 0.0200 -I09 O15 H11 SINGLE n 0.970 0.0120 0.846 0.0200 -I09 N1 H12 SINGLE n 1.036 0.0160 0.890 0.0200 -I09 C2 H14 SINGLE n 1.089 0.0100 0.987 0.0153 -I09 C26 H15 SINGLE n 1.082 0.0130 0.941 0.0163 -I09 C25 H16 SINGLE n 1.082 0.0130 0.943 0.0200 -I09 C22 H17 SINGLE n 1.082 0.0130 0.935 0.0100 -I09 C24 H18 SINGLE n 1.082 0.0130 0.941 0.0166 -I09 C32 H19 SINGLE n 1.082 0.0130 0.943 0.0164 -I09 C33 H20 SINGLE n 1.082 0.0130 0.939 0.0176 -I09 C36 H21 SINGLE n 1.082 0.0130 0.943 0.0164 -I09 C35 H22 SINGLE n 1.082 0.0130 0.939 0.0176 -I09 C4 H23 SINGLE n 1.089 0.0100 0.990 0.0167 -I09 C41 H24 SINGLE n 1.089 0.0100 0.979 0.0139 -I09 C41 H25 SINGLE n 1.089 0.0100 0.979 0.0139 -I09 C45 H26 SINGLE n 1.089 0.0100 0.973 0.0146 -I09 C45 H27 SINGLE n 1.089 0.0100 0.973 0.0146 -I09 C45 H28 SINGLE n 1.089 0.0100 0.973 0.0146 -I09 C44 H29 SINGLE n 1.089 0.0100 0.973 0.0146 -I09 C44 H30 SINGLE n 1.089 0.0100 0.973 0.0146 -I09 C44 H31 SINGLE n 1.089 0.0100 0.973 0.0146 -I09 C43 H32 SINGLE n 1.089 0.0100 0.973 0.0146 -I09 C43 H33 SINGLE n 1.089 0.0100 0.973 0.0146 -I09 C43 H34 SINGLE n 1.089 0.0100 0.973 0.0146 +I09 C42 C44 SINGLE n 1.531 0.0122 1.531 0.0122 +I09 C42 C43 SINGLE n 1.531 0.0122 1.531 0.0122 +I09 C42 C45 SINGLE n 1.531 0.0122 1.531 0.0122 +I09 C41 C42 SINGLE n 1.545 0.0165 1.545 0.0165 +I09 C4 C41 SINGLE n 1.528 0.0139 1.528 0.0139 +I09 C34 CL3 SINGLE n 1.741 0.0126 1.741 0.0126 +I09 C33 C34 SINGLE y 1.374 0.0120 1.374 0.0120 +I09 C32 C33 DOUBLE y 1.384 0.0100 1.384 0.0100 +I09 N1 C4 SINGLE n 1.470 0.0127 1.470 0.0127 +I09 C3 C4 SINGLE n 1.547 0.0108 1.547 0.0108 +I09 C35 C34 DOUBLE y 1.374 0.0120 1.374 0.0120 +I09 C31 C32 SINGLE y 1.388 0.0100 1.388 0.0100 +I09 C14 O14 SINGLE n 1.431 0.0106 1.431 0.0106 +I09 C1 N1 SINGLE n 1.462 0.0106 1.462 0.0106 +I09 C36 C35 SINGLE y 1.384 0.0100 1.384 0.0100 +I09 N11 C12 SINGLE n 1.454 0.0100 1.454 0.0100 +I09 C12 C13 SINGLE n 1.514 0.0200 1.514 0.0200 +I09 C31 C36 DOUBLE y 1.388 0.0100 1.388 0.0100 +I09 C3 C31 SINGLE n 1.524 0.0100 1.524 0.0100 +I09 C10 N11 SINGLE n 1.339 0.0100 1.339 0.0100 +I09 C3 C37 SINGLE n 1.473 0.0100 1.473 0.0100 +I09 C2 C3 SINGLE n 1.547 0.0108 1.547 0.0108 +I09 C13 C14 SINGLE n 1.523 0.0100 1.523 0.0100 +I09 C14 C15 SINGLE n 1.514 0.0100 1.514 0.0100 +I09 C1 C10 SINGLE n 1.521 0.0100 1.521 0.0100 +I09 C1 C2 SINGLE n 1.537 0.0116 1.537 0.0116 +I09 C10 O10 DOUBLE n 1.233 0.0100 1.233 0.0100 +I09 C37 N37 TRIPLE n 1.139 0.0100 1.139 0.0100 +I09 C2 C21 SINGLE n 1.512 0.0100 1.512 0.0100 +I09 C15 O15 SINGLE n 1.424 0.0117 1.424 0.0117 +I09 C21 C22 SINGLE y 1.389 0.0100 1.389 0.0100 +I09 C21 C26 DOUBLE y 1.389 0.0100 1.389 0.0100 +I09 C22 C23 DOUBLE y 1.381 0.0100 1.381 0.0100 +I09 C26 C25 SINGLE y 1.387 0.0101 1.387 0.0101 +I09 C23 CL2 SINGLE n 1.741 0.0111 1.741 0.0111 +I09 C23 C24 SINGLE y 1.374 0.0113 1.374 0.0113 +I09 C25 C24 DOUBLE y 1.377 0.0117 1.377 0.0117 +I09 C1 H1 SINGLE n 1.092 0.0100 0.986 0.0100 +I09 N11 H2 SINGLE n 1.013 0.0120 0.889 0.0200 +I09 C12 H3 SINGLE n 1.092 0.0100 0.979 0.0175 +I09 C12 H4 SINGLE n 1.092 0.0100 0.979 0.0175 +I09 C13 H5 SINGLE n 1.092 0.0100 0.982 0.0192 +I09 C13 H6 SINGLE n 1.092 0.0100 0.982 0.0192 +I09 C14 H7 SINGLE n 1.092 0.0100 0.997 0.0130 +I09 O14 H8 SINGLE n 0.972 0.0180 0.864 0.0200 +I09 C15 H9 SINGLE n 1.092 0.0100 0.983 0.0103 +I09 C15 H10 SINGLE n 1.092 0.0100 0.983 0.0103 +I09 O15 H11 SINGLE n 0.972 0.0180 0.846 0.0200 +I09 N1 H12 SINGLE n 1.018 0.0520 0.879 0.0200 +I09 C2 H14 SINGLE n 1.092 0.0100 0.989 0.0172 +I09 C26 H15 SINGLE n 1.085 0.0150 0.941 0.0151 +I09 C25 H16 SINGLE n 1.085 0.0150 0.942 0.0200 +I09 C22 H17 SINGLE n 1.085 0.0150 0.935 0.0100 +I09 C24 H18 SINGLE n 1.085 0.0150 0.941 0.0164 +I09 C32 H19 SINGLE n 1.085 0.0150 0.942 0.0158 +I09 C33 H20 SINGLE n 1.085 0.0150 0.939 0.0151 +I09 C36 H21 SINGLE n 1.085 0.0150 0.942 0.0158 +I09 C35 H22 SINGLE n 1.085 0.0150 0.939 0.0151 +I09 C4 H23 SINGLE n 1.092 0.0100 0.991 0.0163 +I09 C41 H24 SINGLE n 1.092 0.0100 0.982 0.0102 +I09 C41 H25 SINGLE n 1.092 0.0100 0.982 0.0102 +I09 C45 H26 SINGLE n 1.092 0.0100 0.975 0.0146 +I09 C45 H27 SINGLE n 1.092 0.0100 0.975 0.0146 +I09 C45 H28 SINGLE n 1.092 0.0100 0.975 0.0146 +I09 C44 H29 SINGLE n 1.092 0.0100 0.975 0.0146 +I09 C44 H30 SINGLE n 1.092 0.0100 0.975 0.0146 +I09 C44 H31 SINGLE n 1.092 0.0100 0.975 0.0146 +I09 C43 H32 SINGLE n 1.092 0.0100 0.975 0.0146 +I09 C43 H33 SINGLE n 1.092 0.0100 0.975 0.0146 +I09 C43 H34 SINGLE n 1.092 0.0100 0.975 0.0146 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -176,132 +250,133 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -I09 N1 C1 C10 111.420 2.45 -I09 N1 C1 C2 103.104 2.01 -I09 N1 C1 H1 109.296 1.50 -I09 C10 C1 C2 111.721 1.50 -I09 C10 C1 H1 109.935 1.50 -I09 C2 C1 H1 109.251 1.50 -I09 N11 C10 C1 115.573 1.64 -I09 N11 C10 O10 123.211 1.50 -I09 C1 C10 O10 121.216 1.50 -I09 C12 N11 C10 122.174 1.50 -I09 C12 N11 H2 118.760 1.50 -I09 C10 N11 H2 119.067 1.50 -I09 N11 C12 C13 112.211 1.50 -I09 N11 C12 H3 108.475 1.75 -I09 N11 C12 H4 108.475 1.75 -I09 C13 C12 H3 109.099 1.50 -I09 C13 C12 H4 109.099 1.50 -I09 H3 C12 H4 107.877 1.50 -I09 C12 C13 C14 114.702 1.76 -I09 C12 C13 H5 108.805 1.50 -I09 C12 C13 H6 108.805 1.50 -I09 C14 C13 H5 108.468 1.50 -I09 C14 C13 H6 108.468 1.50 -I09 H5 C13 H6 107.742 1.50 -I09 O14 C14 C13 109.024 2.32 -I09 O14 C14 C15 109.314 1.96 -I09 O14 C14 H7 108.183 1.96 -I09 C13 C14 C15 110.883 1.50 -I09 C13 C14 H7 108.603 1.50 -I09 C15 C14 H7 108.656 1.50 -I09 C14 O14 H8 109.265 3.00 -I09 C14 C15 O15 111.469 1.50 -I09 C14 C15 H9 109.582 1.50 -I09 C14 C15 H10 109.582 1.50 -I09 O15 C15 H9 109.268 1.50 -I09 O15 C15 H10 109.268 1.50 -I09 H9 C15 H10 108.313 1.50 -I09 C15 O15 H11 108.280 3.00 -I09 C4 N1 C1 109.056 3.00 -I09 C4 N1 H12 110.078 2.70 -I09 C1 N1 H12 109.307 3.00 -I09 C3 C2 C1 104.443 2.26 -I09 C3 C2 C21 114.426 2.29 -I09 C3 C2 H14 106.714 1.50 -I09 C1 C2 C21 114.911 1.50 -I09 C1 C2 H14 108.189 1.50 -I09 C21 C2 H14 107.577 1.50 -I09 C2 C21 C22 120.695 1.56 -I09 C2 C21 C26 120.695 1.56 -I09 C22 C21 C26 118.610 1.50 -I09 C21 C26 C25 120.856 1.50 -I09 C21 C26 H15 119.431 1.50 -I09 C25 C26 H15 119.713 1.50 -I09 C26 C25 C24 120.655 1.50 -I09 C26 C25 H16 119.710 1.50 -I09 C24 C25 H16 119.635 1.50 -I09 C21 C22 C23 119.600 1.50 -I09 C21 C22 H17 119.896 1.50 -I09 C23 C22 H17 120.504 1.50 -I09 C22 C23 CL2 118.960 1.50 -I09 C22 C23 C24 121.687 1.50 -I09 CL2 C23 C24 119.353 1.50 -I09 C23 C24 C25 118.592 1.50 -I09 C23 C24 H18 120.694 1.50 -I09 C25 C24 H18 120.714 1.50 -I09 C4 C3 C31 114.426 2.29 -I09 C4 C3 C37 111.690 2.21 -I09 C4 C3 C2 104.443 2.26 -I09 C31 C3 C37 111.576 1.50 -I09 C31 C3 C2 114.426 2.29 -I09 C37 C3 C2 111.690 2.21 -I09 C3 C37 N37 177.846 1.50 -I09 C32 C31 C36 118.002 1.50 -I09 C32 C31 C3 120.999 1.50 -I09 C36 C31 C3 120.999 1.50 -I09 C33 C32 C31 121.084 1.50 -I09 C33 C32 H19 119.464 1.50 -I09 C31 C32 H19 119.452 1.50 -I09 C34 C33 C32 119.231 1.50 -I09 C34 C33 H20 120.392 1.50 -I09 C32 C33 H20 120.377 1.50 -I09 C35 C36 C31 121.084 1.50 -I09 C35 C36 H21 119.464 1.50 -I09 C31 C36 H21 119.452 1.50 -I09 C34 C35 C36 119.231 1.50 -I09 C34 C35 H22 120.392 1.50 -I09 C36 C35 H22 120.377 1.50 -I09 CL3 C34 C33 119.315 1.50 -I09 CL3 C34 C35 119.315 1.50 -I09 C33 C34 C35 121.370 1.50 -I09 C41 C4 N1 111.633 2.37 -I09 C41 C4 C3 113.745 2.48 -I09 C41 C4 H23 109.564 1.50 -I09 N1 C4 C3 103.104 2.01 -I09 N1 C4 H23 108.836 1.79 -I09 C3 C4 H23 106.714 1.50 -I09 C42 C41 C4 112.518 2.73 -I09 C42 C41 H24 107.494 1.50 -I09 C42 C41 H25 107.494 1.50 -I09 C4 C41 H24 108.748 1.50 -I09 C4 C41 H25 108.748 1.50 -I09 H24 C41 H25 107.535 1.50 -I09 C44 C42 C43 108.998 1.59 -I09 C44 C42 C45 108.998 1.59 -I09 C44 C42 C41 109.800 2.49 -I09 C43 C42 C45 108.998 1.59 -I09 C43 C42 C41 109.800 2.49 -I09 C45 C42 C41 109.800 2.49 -I09 C42 C45 H26 109.481 1.50 -I09 C42 C45 H27 109.481 1.50 -I09 C42 C45 H28 109.481 1.50 -I09 H26 C45 H27 109.377 1.50 -I09 H26 C45 H28 109.377 1.50 -I09 H27 C45 H28 109.377 1.50 -I09 C42 C44 H29 109.481 1.50 -I09 C42 C44 H30 109.481 1.50 -I09 C42 C44 H31 109.481 1.50 -I09 H29 C44 H30 109.377 1.50 -I09 H29 C44 H31 109.377 1.50 -I09 H30 C44 H31 109.377 1.50 -I09 C42 C43 H32 109.481 1.50 -I09 C42 C43 H33 109.481 1.50 -I09 C42 C43 H34 109.481 1.50 -I09 H32 C43 H33 109.377 1.50 -I09 H32 C43 H34 109.377 1.50 -I09 H33 C43 H34 109.377 1.50 +I09 N1 C1 C10 112.226 1.50 +I09 N1 C1 C2 104.673 3.00 +I09 N1 C1 H1 109.310 1.50 +I09 C10 C1 C2 112.109 2.35 +I09 C10 C1 H1 109.705 1.65 +I09 C2 C1 H1 108.829 3.00 +I09 N11 C10 C1 115.910 3.00 +I09 N11 C10 O10 123.269 1.50 +I09 C1 C10 O10 120.821 2.39 +I09 C12 N11 C10 122.617 1.50 +I09 C12 N11 H2 118.294 3.00 +I09 C10 N11 H2 119.089 1.50 +I09 N11 C12 C13 112.278 3.00 +I09 N11 C12 H3 108.878 3.00 +I09 N11 C12 H4 108.878 3.00 +I09 C13 C12 H3 109.155 1.50 +I09 C13 C12 H4 109.155 1.50 +I09 H3 C12 H4 107.932 1.94 +I09 C12 C13 C14 115.056 3.00 +I09 C12 C13 H5 108.801 1.50 +I09 C12 C13 H6 108.801 1.50 +I09 C14 C13 H5 108.489 1.50 +I09 C14 C13 H6 108.489 1.50 +I09 H5 C13 H6 107.593 1.50 +I09 O14 C14 C13 109.120 3.00 +I09 O14 C14 C15 109.162 3.00 +I09 O14 C14 H7 108.176 3.00 +I09 C13 C14 C15 109.223 3.00 +I09 C13 C14 H7 108.640 2.13 +I09 C15 C14 H7 108.615 1.79 +I09 C14 O14 H8 109.126 3.00 +I09 C14 C15 O15 111.540 1.86 +I09 C14 C15 H9 109.594 1.50 +I09 C14 C15 H10 109.594 1.50 +I09 O15 C15 H9 109.147 1.50 +I09 O15 C15 H10 109.147 1.50 +I09 H9 C15 H10 108.342 2.03 +I09 C15 O15 H11 108.800 3.00 +I09 C4 N1 C1 108.354 3.00 +I09 C4 N1 H12 112.222 3.00 +I09 C1 N1 H12 114.056 3.00 +I09 C3 C2 C1 104.595 3.00 +I09 C3 C2 C21 116.409 1.81 +I09 C3 C2 H14 106.501 1.50 +I09 C1 C2 C21 115.376 2.19 +I09 C1 C2 H14 107.701 3.00 +I09 C21 C2 H14 107.526 1.50 +I09 C2 C21 C22 120.664 2.69 +I09 C2 C21 C26 120.664 2.69 +I09 C22 C21 C26 118.672 1.50 +I09 C21 C26 C25 120.829 1.50 +I09 C21 C26 H15 119.463 1.50 +I09 C25 C26 H15 119.708 1.50 +I09 C26 C25 C24 120.624 1.50 +I09 C26 C25 H16 119.735 1.50 +I09 C24 C25 H16 119.641 1.50 +I09 C21 C22 C23 119.765 1.50 +I09 C21 C22 H17 119.868 1.50 +I09 C23 C22 H17 120.367 1.50 +I09 C22 C23 CL2 119.077 1.50 +I09 C22 C23 C24 121.543 1.50 +I09 CL2 C23 C24 119.374 1.50 +I09 C23 C24 C25 118.566 1.50 +I09 C23 C24 H18 120.687 1.50 +I09 C25 C24 H18 120.747 1.50 +I09 C4 C3 C31 112.822 3.00 +I09 C4 C3 C37 111.454 3.00 +I09 C4 C3 C2 104.595 3.00 +I09 C31 C3 C37 110.726 1.50 +I09 C31 C3 C2 112.822 3.00 +I09 C37 C3 C2 111.454 3.00 +I09 C3 C37 N37 180.000 3.00 +I09 C32 C31 C36 118.077 1.50 +I09 C32 C31 C3 120.962 1.69 +I09 C36 C31 C3 120.962 1.69 +I09 C33 C32 C31 121.093 1.50 +I09 C33 C32 H19 119.407 1.50 +I09 C31 C32 H19 119.500 1.50 +I09 C34 C33 C32 119.188 1.50 +I09 C34 C33 H20 120.399 1.50 +I09 C32 C33 H20 120.413 1.50 +I09 C35 C36 C31 121.093 1.50 +I09 C35 C36 H21 119.407 1.50 +I09 C31 C36 H21 119.500 1.50 +I09 C34 C35 C36 119.188 1.50 +I09 C34 C35 H22 120.399 1.50 +I09 C36 C35 H22 120.413 1.50 +I09 CL3 C34 C33 119.320 1.50 +I09 CL3 C34 C35 119.320 1.50 +I09 C33 C34 C35 121.361 1.50 +I09 C41 C4 N1 111.789 1.50 +I09 C41 C4 C3 113.530 3.00 +I09 C41 C4 H23 109.331 1.50 +I09 N1 C4 C3 103.539 3.00 +I09 N1 C4 H23 109.010 2.86 +I09 C3 C4 H23 106.501 1.50 +I09 C42 C41 C4 117.078 1.50 +I09 C42 C41 H24 107.523 1.50 +I09 C42 C41 H25 107.523 1.50 +I09 C4 C41 H24 108.878 2.40 +I09 C4 C41 H25 108.878 2.40 +I09 H24 C41 H25 107.599 1.64 +I09 C44 C42 C43 108.984 2.31 +I09 C44 C42 C45 108.984 2.31 +I09 C44 C42 C41 109.948 3.00 +I09 C43 C42 C45 108.984 2.31 +I09 C43 C42 C41 109.948 3.00 +I09 C45 C42 C41 109.948 3.00 +I09 C42 C45 H26 109.444 1.50 +I09 C42 C45 H27 109.444 1.50 +I09 C42 C45 H28 109.444 1.50 +I09 H26 C45 H27 109.371 1.86 +I09 H26 C45 H28 109.371 1.86 +I09 H27 C45 H28 109.371 1.86 +I09 C42 C44 H29 109.444 1.50 +I09 C42 C44 H30 109.444 1.50 +I09 C42 C44 H31 109.444 1.50 +I09 H29 C44 H30 109.371 1.86 +I09 H29 C44 H31 109.371 1.86 +I09 H30 C44 H31 109.371 1.86 +I09 C42 C43 H32 109.444 1.50 +I09 C42 C43 H33 109.444 1.50 +I09 C42 C43 H34 109.444 1.50 +I09 H32 C43 H33 109.371 1.86 +I09 H32 C43 H34 109.371 1.86 +I09 H33 C43 H34 109.371 1.86 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -312,38 +387,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -I09 sp2_sp3_13 N11 C10 C1 N1 0.000 10.0 6 -I09 sp3_sp3_3 C10 C1 N1 C4 -60.000 10.0 3 -I09 sp3_sp3_109 C10 C1 C2 C3 60.000 10.0 3 -I09 sp3_sp3_9 C41 C4 N1 C1 180.000 10.0 3 -I09 sp2_sp3_19 C22 C21 C2 C3 150.000 10.0 6 -I09 sp3_sp3_24 C1 C2 C3 C37 180.000 10.0 3 -I09 const_47 C2 C21 C26 C25 180.000 10.0 2 -I09 const_sp2_sp2_3 C2 C21 C22 C23 180.000 5.0 2 -I09 const_17 C24 C25 C26 C21 0.000 10.0 2 -I09 const_13 C23 C24 C25 C26 0.000 10.0 2 -I09 const_sp2_sp2_6 C21 C22 C23 CL2 180.000 5.0 2 -I09 const_11 CL2 C23 C24 C25 180.000 10.0 2 -I09 sp2_sp3_8 C32 C31 C3 C37 -90.000 10.0 6 -I09 sp3_sp3_20 C37 C3 C4 C41 -60.000 10.0 3 -I09 sp2_sp2_3 O10 C10 N11 C12 0.000 5.0 2 -I09 const_21 C36 C31 C32 C33 0.000 10.0 2 -I09 const_41 C32 C31 C36 C35 0.000 10.0 2 -I09 const_25 C31 C32 C33 C34 0.000 10.0 2 -I09 const_30 C32 C33 C34 CL3 180.000 10.0 2 -I09 const_37 C34 C35 C36 C31 0.000 10.0 2 -I09 const_35 CL3 C34 C35 C36 180.000 10.0 2 -I09 sp3_sp3_67 N1 C4 C41 C42 180.000 10.0 3 -I09 sp2_sp3_2 C10 N11 C12 C13 120.000 10.0 6 -I09 sp3_sp3_59 C4 C41 C42 C44 -60.000 10.0 3 -I09 sp3_sp3_52 C44 C42 C45 H26 60.000 10.0 3 -I09 sp3_sp3_34 C43 C42 C44 H29 60.000 10.0 3 -I09 sp3_sp3_40 C44 C42 C43 H32 180.000 10.0 3 -I09 sp3_sp3_79 N11 C12 C13 C14 180.000 10.0 3 -I09 sp3_sp3_88 C12 C13 C14 O14 180.000 10.0 3 -I09 sp3_sp3_76 C13 C14 O14 H8 180.000 10.0 3 -I09 sp3_sp3_97 O14 C14 C15 O15 180.000 10.0 3 -I09 sp3_sp3_115 C14 C15 O15 H11 180.000 10.0 3 +I09 sp2_sp3_1 N11 C10 C1 N1 0.000 20.0 6 +I09 sp3_sp3_1 C10 C1 N1 C4 -60.000 10.0 3 +I09 sp3_sp3_2 C10 C1 C2 C3 60.000 10.0 3 +I09 sp3_sp3_3 C41 C4 N1 C1 180.000 10.0 3 +I09 sp2_sp3_2 C22 C21 C2 C3 150.000 20.0 6 +I09 sp3_sp3_4 C1 C2 C3 C37 180.000 10.0 3 +I09 const_0 C2 C21 C26 C25 180.000 0.0 1 +I09 const_1 C2 C21 C22 C23 180.000 0.0 1 +I09 const_2 C24 C25 C26 C21 0.000 0.0 1 +I09 const_3 C23 C24 C25 C26 0.000 0.0 1 +I09 const_4 C21 C22 C23 CL2 180.000 0.0 1 +I09 const_5 CL2 C23 C24 C25 180.000 0.0 1 +I09 sp2_sp3_3 C32 C31 C3 C37 -90.000 20.0 6 +I09 sp3_sp3_5 C37 C3 C4 C41 -60.000 10.0 3 +I09 sp2_sp2_1 O10 C10 N11 C12 0.000 5.0 2 +I09 const_6 C36 C31 C32 C33 0.000 0.0 1 +I09 const_7 C32 C31 C36 C35 0.000 0.0 1 +I09 const_8 C31 C32 C33 C34 0.000 0.0 1 +I09 const_9 C32 C33 C34 CL3 180.000 0.0 1 +I09 const_10 C34 C35 C36 C31 0.000 0.0 1 +I09 const_11 CL3 C34 C35 C36 180.000 0.0 1 +I09 sp3_sp3_6 N1 C4 C41 C42 180.000 10.0 3 +I09 sp2_sp3_4 C10 N11 C12 C13 120.000 20.0 6 +I09 sp3_sp3_7 C4 C41 C42 C44 -60.000 10.0 3 +I09 sp3_sp3_8 C44 C42 C45 H26 60.000 10.0 3 +I09 sp3_sp3_9 C43 C42 C44 H29 60.000 10.0 3 +I09 sp3_sp3_10 C44 C42 C43 H32 180.000 10.0 3 +I09 sp3_sp3_11 N11 C12 C13 C14 180.000 10.0 3 +I09 sp3_sp3_12 C12 C13 C14 O14 180.000 10.0 3 +I09 sp3_sp3_13 C13 C14 O14 H8 180.000 10.0 3 +I09 sp3_sp3_14 O14 C14 C15 O15 180.000 10.0 3 +I09 sp3_sp3_15 C14 C15 O15 H11 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -352,69 +428,95 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -I09 chir_1 C1 N1 C10 C2 negative -I09 chir_2 C14 O14 C15 C13 positive -I09 chir_3 C2 C1 C3 C21 negative -I09 chir_4 C3 C37 C4 C31 negative -I09 chir_5 C4 N1 C3 C41 positive -I09 chir_6 C42 C41 C44 C43 both -I09 chir_7 N1 C1 C4 H12 both +I09 chir_1 C1 N1 C10 C2 negative +I09 chir_2 C14 O14 C15 C13 positive +I09 chir_3 C2 C1 C3 C21 negative +I09 chir_4 C3 C37 C4 C31 negative +I09 chir_5 C4 N1 C3 C41 positive +I09 chir_6 C42 C41 C44 C43 both +I09 chir_7 N1 C1 C4 H12 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -I09 plan-1 C2 0.020 -I09 plan-1 C21 0.020 -I09 plan-1 C22 0.020 -I09 plan-1 C23 0.020 -I09 plan-1 C24 0.020 -I09 plan-1 C25 0.020 -I09 plan-1 C26 0.020 -I09 plan-1 CL2 0.020 -I09 plan-1 H15 0.020 -I09 plan-1 H16 0.020 -I09 plan-1 H17 0.020 -I09 plan-1 H18 0.020 -I09 plan-2 C3 0.020 -I09 plan-2 C31 0.020 -I09 plan-2 C32 0.020 -I09 plan-2 C33 0.020 -I09 plan-2 C34 0.020 -I09 plan-2 C35 0.020 -I09 plan-2 C36 0.020 -I09 plan-2 CL3 0.020 -I09 plan-2 H19 0.020 -I09 plan-2 H20 0.020 -I09 plan-2 H21 0.020 -I09 plan-2 H22 0.020 -I09 plan-3 C1 0.020 -I09 plan-3 C10 0.020 -I09 plan-3 N11 0.020 -I09 plan-3 O10 0.020 -I09 plan-4 C10 0.020 -I09 plan-4 C12 0.020 -I09 plan-4 H2 0.020 -I09 plan-4 N11 0.020 +I09 plan-1 C2 0.020 +I09 plan-1 C21 0.020 +I09 plan-1 C22 0.020 +I09 plan-1 C23 0.020 +I09 plan-1 C24 0.020 +I09 plan-1 C25 0.020 +I09 plan-1 C26 0.020 +I09 plan-1 CL2 0.020 +I09 plan-1 H15 0.020 +I09 plan-1 H16 0.020 +I09 plan-1 H17 0.020 +I09 plan-1 H18 0.020 +I09 plan-2 C3 0.020 +I09 plan-2 C31 0.020 +I09 plan-2 C32 0.020 +I09 plan-2 C33 0.020 +I09 plan-2 C34 0.020 +I09 plan-2 C35 0.020 +I09 plan-2 C36 0.020 +I09 plan-2 CL3 0.020 +I09 plan-2 H19 0.020 +I09 plan-2 H20 0.020 +I09 plan-2 H21 0.020 +I09 plan-2 H22 0.020 +I09 plan-3 C1 0.020 +I09 plan-3 C10 0.020 +I09 plan-3 N11 0.020 +I09 plan-3 O10 0.020 +I09 plan-4 C10 0.020 +I09 plan-4 C12 0.020 +I09 plan-4 H2 0.020 +I09 plan-4 N11 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +I09 ring-1 C1 NO +I09 ring-1 N1 NO +I09 ring-1 C2 NO +I09 ring-1 C3 NO +I09 ring-1 C4 NO +I09 ring-2 C21 YES +I09 ring-2 C26 YES +I09 ring-2 C25 YES +I09 ring-2 C22 YES +I09 ring-2 C23 YES +I09 ring-2 C24 YES +I09 ring-3 C31 YES +I09 ring-3 C32 YES +I09 ring-3 C33 YES +I09 ring-3 C36 YES +I09 ring-3 C35 YES +I09 ring-3 C34 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -I09 SMILES ACDLabs 12.01 Clc1cccc(c1)C3C(C(=O)NCCC(O)CO)NC(CC(C)(C)C)C3(C#N)c2ccc(Cl)cc2 -I09 InChI InChI 1.03 InChI=1S/C27H33Cl2N3O3/c1-26(2,3)14-22-27(16-30,18-7-9-19(28)10-8-18)23(17-5-4-6-20(29)13-17)24(32-22)25(35)31-12-11-21(34)15-33/h4-10,13,21-24,32-34H,11-12,14-15H2,1-3H3,(H,31,35)/t21-,22-,23-,24+,27-/m0/s1 -I09 InChIKey InChI 1.03 ZSZGGSIFAMXPIG-CPASSRBFSA-N -I09 SMILES_CANONICAL CACTVS 3.370 CC(C)(C)C[C@@H]1N[C@H]([C@H](c2cccc(Cl)c2)[C@@]1(C#N)c3ccc(Cl)cc3)C(=O)NCC[C@H](O)CO -I09 SMILES CACTVS 3.370 CC(C)(C)C[CH]1N[CH]([CH](c2cccc(Cl)c2)[C]1(C#N)c3ccc(Cl)cc3)C(=O)NCC[CH](O)CO -I09 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CC(C)(C)C[C@H]1[C@]([C@H]([C@@H](N1)C(=O)NCC[C@@H](CO)O)c2cccc(c2)Cl)(C#N)c3ccc(cc3)Cl -I09 SMILES "OpenEye OEToolkits" 1.7.6 CC(C)(C)CC1C(C(C(N1)C(=O)NCCC(CO)O)c2cccc(c2)Cl)(C#N)c3ccc(cc3)Cl +I09 SMILES ACDLabs 12.01 "Clc1cccc(c1)C3C(C(=O)NCCC(O)CO)NC(CC(C)(C)C)C3(C#N)c2ccc(Cl)cc2" +I09 InChI InChI 1.03 "InChI=1S/C27H33Cl2N3O3/c1-26(2,3)14-22-27(16-30,18-7-9-19(28)10-8-18)23(17-5-4-6-20(29)13-17)24(32-22)25(35)31-12-11-21(34)15-33/h4-10,13,21-24,32-34H,11-12,14-15H2,1-3H3,(H,31,35)/t21-,22-,23-,24+,27-/m0/s1" +I09 InChIKey InChI 1.03 ZSZGGSIFAMXPIG-CPASSRBFSA-N +I09 SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)C[C@@H]1N[C@H]([C@H](c2cccc(Cl)c2)[C@@]1(C#N)c3ccc(Cl)cc3)C(=O)NCC[C@H](O)CO" +I09 SMILES CACTVS 3.370 "CC(C)(C)C[CH]1N[CH]([CH](c2cccc(Cl)c2)[C]1(C#N)c3ccc(Cl)cc3)C(=O)NCC[CH](O)CO" +I09 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)C[C@H]1[C@]([C@H]([C@@H](N1)C(=O)NCC[C@@H](CO)O)c2cccc(c2)Cl)(C#N)c3ccc(cc3)Cl" +I09 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)CC1C(C(C(N1)C(=O)NCCC(CO)O)c2cccc(c2)Cl)(C#N)c3ccc(cc3)Cl" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -I09 acedrg 243 "dictionary generator" -I09 acedrg_database 11 "data source" -I09 rdkit 2017.03.2 "Chemoinformatics tool" -I09 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +I09 acedrg 326 "dictionary generator" +I09 acedrg_database 12 "data source" +I09 rdkit 2023.03.3 "Chemoinformatics tool" +I09 servalcat 0.4.120 'optimization tool' diff --git a/i/I14.cif b/i/I14.cif index 28434366e..ea76eab28 100644 --- a/i/I14.cif +++ b/i/I14.cif @@ -7,127 +7,181 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -I14 I14 N-(3-{[4-amino-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl}-4-methylphenyl)acetamide NON-POLYMER 48 27 . +I14 I14 "N-(3-{[4-amino-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl}-4-methylphenyl)acetamide" NON-POLYMER 48 27 . data_comp_I14 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -I14 C02 C CR6 0 -12.362 -34.640 5.722 -I14 C03 C CR56 0 -11.568 -35.347 4.784 -I14 C04 C CR56 0 -12.251 -35.973 3.703 -I14 C06 C CH2 0 -11.517 -37.383 1.679 -I14 C07 C CH2 0 -12.942 -37.565 1.229 -I14 C09 C CH3 0 -14.250 -38.562 -0.455 -I14 C10 C CR15 0 -10.069 -36.395 3.456 -I14 C11 C CR5 0 -10.177 -35.637 4.596 -I14 C12 C CSP 0 -9.102 -35.221 5.427 -I14 C13 C CSP 0 -8.180 -34.916 6.120 -I14 C14 C CR6 0 -7.076 -34.475 6.929 -I14 C15 C CR16 0 -5.877 -34.085 6.311 -I14 C16 C CR6 0 -4.797 -33.653 7.078 -I14 C18 C C 0 -3.415 -32.367 5.452 -I14 C19 C CH3 0 -2.104 -32.465 4.724 -I14 C21 C CR16 0 -4.911 -33.611 8.463 -I14 C22 C CR16 0 -6.092 -33.995 9.079 -I14 C23 C CR6 0 -7.190 -34.431 8.334 -I14 C24 C CH3 0 -8.461 -34.841 9.038 -I14 C26 C CR16 0 -14.210 -35.230 4.483 -I14 N01 N NH2 0 -11.845 -34.007 6.783 -I14 N05 N NR5 0 -11.314 -36.606 2.908 -I14 N17 N NH1 0 -3.588 -33.260 6.457 -I14 N25 N NRD6 0 -13.580 -35.925 3.535 -I14 N27 N NRD6 0 -13.699 -34.594 5.548 -I14 O08 O O2 0 -12.944 -38.350 0.064 -I14 O20 O O 0 -4.258 -31.530 5.144 -I14 H062 H H 0 -11.027 -36.948 0.964 -I14 H061 H H 0 -11.127 -38.261 1.811 -I14 H071 H H 0 -13.353 -36.697 1.028 -I14 H072 H H 0 -13.467 -38.021 1.921 -I14 H093 H H 0 -14.194 -39.113 -1.252 -I14 H091 H H 0 -14.653 -37.707 -0.681 -I14 H092 H H 0 -14.796 -39.011 0.211 -I14 H101 H H 0 -9.272 -36.731 3.086 -I14 H151 H H 0 -5.803 -34.114 5.378 -I14 H192 H H 0 -2.165 -31.992 3.878 -I14 H193 H H 0 -1.892 -33.398 4.558 -I14 H191 H H 0 -1.402 -32.067 5.265 -I14 H211 H H 0 -4.182 -33.320 8.984 -I14 H221 H H 0 -6.155 -33.960 10.019 -I14 H243 H H 0 -8.352 -34.745 9.999 -I14 H241 H H 0 -8.663 -35.767 8.830 -I14 H242 H H 0 -9.193 -34.277 8.741 -I14 H261 H H 0 -15.149 -35.178 4.391 -I14 H011 H H 0 -12.236 -34.078 7.565 -I14 H012 H H 0 -11.118 -33.525 6.691 -I14 H171 H H 0 -2.865 -33.641 6.771 +I14 C02 C1 C CR6 0 -2.565 -2.572 0.541 +I14 C03 C2 C CR56 0 -2.553 -1.247 0.034 +I14 C04 C3 C CR56 0 -3.810 -0.639 -0.162 +I14 C06 C4 C CH2 0 -4.652 1.598 -0.996 +I14 C07 C5 C CH2 0 -4.982 2.521 0.147 +I14 C09 C6 C CH3 0 -6.336 2.537 2.118 +I14 C10 C7 C CR15 0 -2.268 0.843 -0.777 +I14 C11 C8 C CR5 0 -1.578 -0.274 -0.368 +I14 C12 C9 C CSP 0 -0.161 -0.403 -0.362 +I14 C13 C10 C CSP 0 1.023 -0.511 -0.360 +I14 C14 C11 C CR6 0 2.453 -0.633 -0.362 +I14 C15 C12 C CR16 0 3.235 0.488 -0.109 +I14 C16 C13 C CR6 0 4.627 0.410 -0.101 +I14 C18 C14 C C 0 6.664 1.907 0.250 +I14 C19 C15 C CH3 0 7.002 3.341 0.565 +I14 C21 C16 C CR16 0 5.218 -0.827 -0.352 +I14 C22 C17 C CR16 0 4.441 -1.944 -0.602 +I14 C23 C18 C CR6 0 3.054 -1.876 -0.613 +I14 C24 C19 C CH3 0 2.228 -3.110 -0.890 +I14 C26 C20 C CR16 0 -4.864 -2.449 0.562 +I14 N01 N1 N NH2 0 -1.452 -3.281 0.777 +I14 N05 N2 N NH0 0 -3.611 0.629 -0.651 +I14 N17 N3 N NH1 0 5.332 1.621 0.170 +I14 N25 N4 N N20 0 -4.987 -1.212 0.093 +I14 N27 N5 N N20 0 -3.752 -3.156 0.799 +I14 O08 O1 O O2 0 -5.648 1.767 1.135 +I14 O20 O2 O O 0 7.556 1.081 0.084 +I14 H062 H062 H H 0 -4.346 2.131 -1.758 +I14 H061 H061 H H 0 -5.461 1.116 -1.262 +I14 H071 H071 H H 0 -4.152 2.895 0.520 +I14 H072 H072 H H 0 -5.538 3.265 -0.184 +I14 H093 H093 H H 0 -6.735 1.941 2.769 +I14 H091 H091 H H 0 -7.042 3.054 1.699 +I14 H092 H092 H H 0 -5.716 3.127 2.574 +I14 H101 H101 H H 0 -1.874 1.637 -1.093 +I14 H151 H151 H H 0 2.803 1.305 0.056 +I14 H192 H192 H H 0 7.965 3.448 0.602 +I14 H193 H193 H H 0 6.620 3.584 1.422 +I14 H191 H191 H H 0 6.641 3.918 -0.124 +I14 H211 H211 H H 0 6.152 -0.909 -0.352 +I14 H221 H221 H H 0 4.864 -2.772 -0.770 +I14 H243 H243 H H 0 2.808 -3.856 -1.123 +I14 H241 H241 H H 0 1.623 -2.939 -1.631 +I14 H242 H242 H H 0 1.712 -3.340 -0.099 +I14 H261 H261 H H 0 -5.676 -2.893 0.757 +I14 H011 H011 H H 0 -1.509 -4.102 1.093 +I14 H012 H012 H H 0 -0.660 -2.938 0.622 +I14 H171 H171 H H 0 4.804 2.316 0.311 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +I14 C02 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NHH){1|C<2>,1|C<3>,1|H<1>,1|N<2>,1|N<3>} +I14 C03 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]N){1|C<3>,1|C<4>,1|H<1>} +I14 C04 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<2>,1|N<2>,1|N<3>,2|H<1>} +I14 C06 C(N[5a]C[5a,6a]C[5a])(CHHO)(H)2 +I14 C07 C(CN[5a]HH)(OC)(H)2 +I14 C09 C(OC)(H)3 +I14 C10 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){1|C<3>,1|N<2>} +I14 C11 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC){1|C<4>,1|N<3>,2|N<2>} +I14 C12 C(C[5a]C[5a,6a]C[5a])(CC[6a]) +I14 C13 C(C[6a]C[6a]2)(CC[5a]) +I14 C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC){1|C<3>,1|H<1>,1|N<3>} +I14 C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +I14 C16 C[6a](C[6a]C[6a]H)2(NCH){1|C<2>,1|C<3>,1|H<1>} +I14 C18 C(NC[6a]H)(CH3)(O) +I14 C19 C(CNO)(H)3 +I14 C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +I14 C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|N<3>} +I14 C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<3>,2|H<1>} +I14 C24 C(C[6a]C[6a]2)(H)3 +I14 C26 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +I14 N01 N(C[6a]C[5a,6a]N[6a])(H)2 +I14 N05 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(CCHH){1|C<2>,2|C<3>} +I14 N17 N(C[6a]C[6a]2)(CCO)(H) +I14 N25 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,3|C<3>} +I14 N27 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){2|C<3>} +I14 O08 O(CCHH)(CH3) +I14 O20 O(CCN) +I14 H062 H(CN[5a]CH) +I14 H061 H(CN[5a]CH) +I14 H071 H(CCHO) +I14 H072 H(CCHO) +I14 H093 H(CHHO) +I14 H091 H(CHHO) +I14 H092 H(CHHO) +I14 H101 H(C[5a]C[5a]N[5a]) +I14 H151 H(C[6a]C[6a]2) +I14 H192 H(CCHH) +I14 H193 H(CCHH) +I14 H191 H(CCHH) +I14 H211 H(C[6a]C[6a]2) +I14 H221 H(C[6a]C[6a]2) +I14 H243 H(CC[6a]HH) +I14 H241 H(CC[6a]HH) +I14 H242 H(CC[6a]HH) +I14 H261 H(C[6a]N[6a]2) +I14 H011 H(NC[6a]H) +I14 H012 H(NC[6a]H) +I14 H171 H(NC[6a]C) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -I14 C09 O08 SINGLE n 1.415 0.0200 1.415 0.0200 -I14 C07 O08 SINGLE n 1.404 0.0100 1.404 0.0100 -I14 C06 C07 SINGLE n 1.503 0.0100 1.503 0.0100 -I14 C06 N05 SINGLE n 1.460 0.0100 1.460 0.0100 -I14 C10 N05 SINGLE y 1.366 0.0158 1.366 0.0158 -I14 C04 N05 SINGLE y 1.372 0.0100 1.372 0.0100 -I14 C10 C11 DOUBLE y 1.379 0.0200 1.379 0.0200 -I14 C04 N25 DOUBLE y 1.334 0.0100 1.334 0.0100 -I14 C26 N25 SINGLE y 1.329 0.0100 1.329 0.0100 -I14 C03 C04 SINGLE y 1.417 0.0153 1.417 0.0153 -I14 C26 N27 DOUBLE y 1.339 0.0100 1.339 0.0100 -I14 C03 C11 SINGLE y 1.438 0.0100 1.438 0.0100 -I14 C11 C12 SINGLE n 1.421 0.0102 1.421 0.0102 -I14 C02 C03 DOUBLE y 1.415 0.0101 1.415 0.0101 -I14 C02 N27 SINGLE y 1.347 0.0100 1.347 0.0100 -I14 C02 N01 SINGLE n 1.339 0.0100 1.339 0.0100 -I14 C12 C13 TRIPLE n 1.193 0.0123 1.193 0.0123 -I14 C13 C14 SINGLE n 1.437 0.0100 1.437 0.0100 -I14 C18 O20 DOUBLE n 1.226 0.0169 1.226 0.0169 -I14 C14 C15 DOUBLE y 1.400 0.0100 1.400 0.0100 -I14 C15 C16 SINGLE y 1.390 0.0100 1.390 0.0100 -I14 C18 C19 SINGLE n 1.501 0.0141 1.501 0.0141 -I14 C18 N17 SINGLE n 1.353 0.0110 1.353 0.0110 -I14 C14 C23 SINGLE y 1.402 0.0119 1.402 0.0119 -I14 C16 N17 SINGLE n 1.414 0.0100 1.414 0.0100 -I14 C16 C21 DOUBLE y 1.388 0.0100 1.388 0.0100 -I14 C23 C24 SINGLE n 1.502 0.0188 1.502 0.0188 -I14 C22 C23 DOUBLE y 1.392 0.0100 1.392 0.0100 -I14 C21 C22 SINGLE y 1.383 0.0100 1.383 0.0100 -I14 C06 H062 SINGLE n 1.089 0.0100 0.970 0.0119 -I14 C06 H061 SINGLE n 1.089 0.0100 0.970 0.0119 -I14 C07 H071 SINGLE n 1.089 0.0100 0.981 0.0174 -I14 C07 H072 SINGLE n 1.089 0.0100 0.981 0.0174 -I14 C09 H093 SINGLE n 1.089 0.0100 0.971 0.0146 -I14 C09 H091 SINGLE n 1.089 0.0100 0.971 0.0146 -I14 C09 H092 SINGLE n 1.089 0.0100 0.971 0.0146 -I14 C10 H101 SINGLE n 1.082 0.0130 0.941 0.0142 -I14 C15 H151 SINGLE n 1.082 0.0130 0.937 0.0126 -I14 C19 H192 SINGLE n 1.089 0.0100 0.971 0.0140 -I14 C19 H193 SINGLE n 1.089 0.0100 0.971 0.0140 -I14 C19 H191 SINGLE n 1.089 0.0100 0.971 0.0140 -I14 C21 H211 SINGLE n 1.082 0.0130 0.942 0.0183 -I14 C22 H221 SINGLE n 1.082 0.0130 0.943 0.0173 -I14 C24 H243 SINGLE n 1.089 0.0100 0.971 0.0135 -I14 C24 H241 SINGLE n 1.089 0.0100 0.971 0.0135 -I14 C24 H242 SINGLE n 1.089 0.0100 0.971 0.0135 -I14 C26 H261 SINGLE n 1.082 0.0130 0.945 0.0200 -I14 N01 H011 SINGLE n 1.016 0.0100 0.877 0.0200 -I14 N01 H012 SINGLE n 1.016 0.0100 0.877 0.0200 -I14 N17 H171 SINGLE n 1.016 0.0100 0.874 0.0200 +I14 C09 O08 SINGLE n 1.413 0.0146 1.413 0.0146 +I14 C07 O08 SINGLE n 1.404 0.0100 1.404 0.0100 +I14 C06 C07 SINGLE n 1.505 0.0100 1.505 0.0100 +I14 C06 N05 SINGLE n 1.463 0.0100 1.463 0.0100 +I14 C10 N05 SINGLE y 1.357 0.0200 1.357 0.0200 +I14 C04 N05 SINGLE y 1.371 0.0100 1.371 0.0100 +I14 C10 C11 DOUBLE y 1.376 0.0154 1.376 0.0154 +I14 C04 N25 DOUBLE y 1.333 0.0100 1.333 0.0100 +I14 C26 N25 SINGLE y 1.329 0.0100 1.329 0.0100 +I14 C03 C04 SINGLE y 1.410 0.0129 1.410 0.0129 +I14 C26 N27 DOUBLE y 1.339 0.0100 1.339 0.0100 +I14 C03 C11 SINGLE y 1.436 0.0100 1.436 0.0100 +I14 C11 C12 SINGLE n 1.423 0.0111 1.423 0.0111 +I14 C02 C03 DOUBLE y 1.416 0.0115 1.416 0.0115 +I14 C02 N27 SINGLE y 1.348 0.0100 1.348 0.0100 +I14 C02 N01 SINGLE n 1.339 0.0104 1.339 0.0104 +I14 C12 C13 TRIPLE n 1.189 0.0170 1.189 0.0170 +I14 C13 C14 SINGLE n 1.435 0.0100 1.435 0.0100 +I14 C18 O20 DOUBLE n 1.226 0.0167 1.226 0.0167 +I14 C14 C15 DOUBLE y 1.391 0.0135 1.391 0.0135 +I14 C15 C16 SINGLE y 1.391 0.0100 1.391 0.0100 +I14 C18 C19 SINGLE n 1.500 0.0160 1.500 0.0160 +I14 C18 N17 SINGLE n 1.353 0.0115 1.353 0.0115 +I14 C14 C23 SINGLE y 1.403 0.0100 1.403 0.0100 +I14 C16 N17 SINGLE n 1.417 0.0100 1.417 0.0100 +I14 C16 C21 DOUBLE y 1.389 0.0105 1.389 0.0105 +I14 C23 C24 SINGLE n 1.502 0.0186 1.502 0.0186 +I14 C22 C23 DOUBLE y 1.388 0.0113 1.388 0.0113 +I14 C21 C22 SINGLE y 1.383 0.0100 1.383 0.0100 +I14 C06 H062 SINGLE n 1.092 0.0100 0.979 0.0105 +I14 C06 H061 SINGLE n 1.092 0.0100 0.979 0.0105 +I14 C07 H071 SINGLE n 1.092 0.0100 0.982 0.0191 +I14 C07 H072 SINGLE n 1.092 0.0100 0.982 0.0191 +I14 C09 H093 SINGLE n 1.092 0.0100 0.968 0.0164 +I14 C09 H091 SINGLE n 1.092 0.0100 0.968 0.0164 +I14 C09 H092 SINGLE n 1.092 0.0100 0.968 0.0164 +I14 C10 H101 SINGLE n 1.085 0.0150 0.942 0.0157 +I14 C15 H151 SINGLE n 1.085 0.0150 0.939 0.0132 +I14 C19 H192 SINGLE n 1.092 0.0100 0.969 0.0173 +I14 C19 H193 SINGLE n 1.092 0.0100 0.969 0.0173 +I14 C19 H191 SINGLE n 1.092 0.0100 0.969 0.0173 +I14 C21 H211 SINGLE n 1.085 0.0150 0.942 0.0183 +I14 C22 H221 SINGLE n 1.085 0.0150 0.944 0.0143 +I14 C24 H243 SINGLE n 1.092 0.0100 0.972 0.0144 +I14 C24 H241 SINGLE n 1.092 0.0100 0.972 0.0144 +I14 C24 H242 SINGLE n 1.092 0.0100 0.972 0.0144 +I14 C26 H261 SINGLE n 1.085 0.0150 0.946 0.0200 +I14 N01 H011 SINGLE n 1.013 0.0120 0.880 0.0200 +I14 N01 H012 SINGLE n 1.013 0.0120 0.880 0.0200 +I14 N17 H171 SINGLE n 1.013 0.0120 0.879 0.0200 loop_ _chem_comp_angle.comp_id @@ -136,89 +190,89 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -I14 C03 C02 N27 119.123 1.50 -I14 C03 C02 N01 122.942 1.50 -I14 N27 C02 N01 117.935 1.50 -I14 C04 C03 C11 106.746 1.50 -I14 C04 C03 C02 116.567 1.50 -I14 C11 C03 C02 136.686 2.28 -I14 N05 C04 N25 126.592 1.50 -I14 N05 C04 C03 108.526 1.50 -I14 N25 C04 C03 124.882 1.50 -I14 C07 C06 N05 112.082 1.50 -I14 C07 C06 H062 108.995 1.50 -I14 C07 C06 H061 108.995 1.50 -I14 N05 C06 H062 108.820 1.50 -I14 N05 C06 H061 108.820 1.50 -I14 H062 C06 H061 108.606 1.72 -I14 O08 C07 C06 109.380 2.71 -I14 O08 C07 H071 108.947 2.53 -I14 O08 C07 H072 108.947 2.53 -I14 C06 C07 H071 110.359 1.50 -I14 C06 C07 H072 110.359 1.50 -I14 H071 C07 H072 108.313 2.12 -I14 O08 C09 H093 109.470 1.50 -I14 O08 C09 H091 109.470 1.50 -I14 O08 C09 H092 109.470 1.50 -I14 H093 C09 H091 109.532 1.53 -I14 H093 C09 H092 109.532 1.53 -I14 H091 C09 H092 109.532 1.53 -I14 N05 C10 C11 108.570 1.99 -I14 N05 C10 H101 124.472 1.50 -I14 C11 C10 H101 126.957 1.50 -I14 C10 C11 C03 108.007 1.50 -I14 C10 C11 C12 125.715 1.89 -I14 C03 C11 C12 126.278 3.00 -I14 C11 C12 C13 177.524 1.50 -I14 C12 C13 C14 176.888 1.50 -I14 C13 C14 C15 120.209 1.50 -I14 C13 C14 C23 119.794 2.09 -I14 C15 C14 C23 119.997 1.50 -I14 C14 C15 C16 120.242 1.50 -I14 C14 C15 H151 119.920 1.50 -I14 C16 C15 H151 119.838 1.50 -I14 C15 C16 N17 119.980 3.00 -I14 C15 C16 C21 119.728 1.50 -I14 N17 C16 C21 120.293 3.00 -I14 O20 C18 C19 121.781 1.50 -I14 O20 C18 N17 123.122 1.50 -I14 C19 C18 N17 115.097 1.50 -I14 C18 C19 H192 109.546 1.50 -I14 C18 C19 H193 109.546 1.50 -I14 C18 C19 H191 109.546 1.50 -I14 H192 C19 H193 109.365 1.50 -I14 H192 C19 H191 109.365 1.50 -I14 H193 C19 H191 109.365 1.50 -I14 C16 C21 C22 120.223 1.50 -I14 C16 C21 H211 119.788 1.50 -I14 C22 C21 H211 119.989 1.50 -I14 C23 C22 C21 121.082 1.50 -I14 C23 C22 H221 119.365 1.50 -I14 C21 C22 H221 119.553 1.50 -I14 C14 C23 C24 121.305 1.50 -I14 C14 C23 C22 118.728 1.50 -I14 C24 C23 C22 119.967 1.50 -I14 C23 C24 H243 109.545 1.50 -I14 C23 C24 H241 109.545 1.50 -I14 C23 C24 H242 109.545 1.50 -I14 H243 C24 H241 109.348 1.50 -I14 H243 C24 H242 109.348 1.50 -I14 H241 C24 H242 109.348 1.50 -I14 N25 C26 N27 129.217 1.50 -I14 N25 C26 H261 115.413 1.50 -I14 N27 C26 H261 115.370 1.50 -I14 C02 N01 H011 119.737 1.50 -I14 C02 N01 H012 119.737 1.50 -I14 H011 N01 H012 120.527 1.88 -I14 C06 N05 C10 125.924 1.50 -I14 C06 N05 C04 125.927 1.50 -I14 C10 N05 C04 108.150 1.50 -I14 C18 N17 C16 127.894 1.50 -I14 C18 N17 H171 116.432 1.78 -I14 C16 N17 H171 115.674 1.69 -I14 C04 N25 C26 112.222 1.50 -I14 C26 N27 C02 117.989 1.50 -I14 C09 O08 C07 111.915 1.50 +I14 C03 C02 N27 119.178 1.50 +I14 C03 C02 N01 122.763 1.50 +I14 N27 C02 N01 118.059 1.50 +I14 C04 C03 C11 107.186 1.51 +I14 C04 C03 C02 116.614 1.50 +I14 C11 C03 C02 136.200 3.00 +I14 N05 C04 N25 126.513 1.50 +I14 N05 C04 C03 108.516 1.50 +I14 N25 C04 C03 124.971 1.50 +I14 C07 C06 N05 112.143 1.50 +I14 C07 C06 H062 109.090 1.50 +I14 C07 C06 H061 109.090 1.50 +I14 N05 C06 H062 108.839 1.50 +I14 N05 C06 H061 108.839 1.50 +I14 H062 C06 H061 108.852 3.00 +I14 O08 C07 C06 109.132 3.00 +I14 O08 C07 H071 109.189 3.00 +I14 O08 C07 H072 109.189 3.00 +I14 C06 C07 H071 109.933 1.50 +I14 C06 C07 H072 109.933 1.50 +I14 H071 C07 H072 108.852 3.00 +I14 O08 C09 H093 109.428 1.50 +I14 O08 C09 H091 109.428 1.50 +I14 O08 C09 H092 109.428 1.50 +I14 H093 C09 H091 109.526 2.98 +I14 H093 C09 H092 109.526 2.98 +I14 H091 C09 H092 109.526 2.98 +I14 N05 C10 C11 108.622 2.58 +I14 N05 C10 H101 125.325 1.50 +I14 C11 C10 H101 126.052 3.00 +I14 C10 C11 C03 107.731 1.50 +I14 C10 C11 C12 126.147 3.00 +I14 C03 C11 C12 126.122 3.00 +I14 C11 C12 C13 180.000 3.00 +I14 C12 C13 C14 180.000 3.00 +I14 C13 C14 C15 119.964 1.67 +I14 C13 C14 C23 119.649 2.45 +I14 C15 C14 C23 120.387 1.50 +I14 C14 C15 C16 119.866 2.36 +I14 C14 C15 H151 119.728 2.80 +I14 C16 C15 H151 120.406 1.50 +I14 C15 C16 N17 119.861 3.00 +I14 C15 C16 C21 119.842 1.50 +I14 N17 C16 C21 120.297 3.00 +I14 O20 C18 C19 121.839 1.50 +I14 O20 C18 N17 123.036 1.50 +I14 C19 C18 N17 115.125 1.50 +I14 C18 C19 H192 109.598 1.50 +I14 C18 C19 H193 109.598 1.50 +I14 C18 C19 H191 109.598 1.50 +I14 H192 C19 H193 109.363 2.66 +I14 H192 C19 H191 109.363 2.66 +I14 H193 C19 H191 109.363 2.66 +I14 C16 C21 C22 120.341 1.50 +I14 C16 C21 H211 119.718 1.50 +I14 C22 C21 H211 119.941 1.50 +I14 C23 C22 C21 121.132 1.50 +I14 C23 C22 H221 119.356 1.50 +I14 C21 C22 H221 119.512 1.50 +I14 C14 C23 C24 121.488 1.50 +I14 C14 C23 C22 118.432 1.50 +I14 C24 C23 C22 120.080 1.50 +I14 C23 C24 H243 109.560 1.50 +I14 C23 C24 H241 109.560 1.50 +I14 C23 C24 H242 109.560 1.50 +I14 H243 C24 H241 109.334 1.91 +I14 H243 C24 H242 109.334 1.91 +I14 H241 C24 H242 109.334 1.91 +I14 N25 C26 N27 129.079 1.50 +I14 N25 C26 H261 115.495 1.50 +I14 N27 C26 H261 115.431 1.50 +I14 C02 N01 H011 119.917 3.00 +I14 C02 N01 H012 119.917 3.00 +I14 H011 N01 H012 120.166 3.00 +I14 C06 N05 C10 125.843 2.14 +I14 C06 N05 C04 126.213 2.15 +I14 C10 N05 C04 107.944 1.50 +I14 C18 N17 C16 127.846 1.81 +I14 C18 N17 H171 116.458 3.00 +I14 C16 N17 H171 115.696 3.00 +I14 C04 N25 C26 112.201 1.50 +I14 C26 N27 C02 117.953 1.50 +I14 C09 O08 C07 111.909 1.50 loop_ _chem_comp_tor.comp_id @@ -230,78 +284,104 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -I14 const_sp2_sp2_3 N01 C02 C03 C04 180.000 5.0 2 -I14 sp2_sp2_1 C03 C02 N01 H011 180.000 5.0 2 -I14 const_52 N01 C02 N27 C26 180.000 10.0 2 -I14 const_29 C13 C14 C15 C16 180.000 10.0 2 -I14 const_56 C13 C14 C23 C24 0.000 10.0 2 -I14 const_32 C14 C15 C16 N17 180.000 10.0 2 -I14 const_37 N17 C16 C21 C22 180.000 10.0 2 -I14 sp2_sp2_9 C15 C16 N17 C18 180.000 5.0 2 -I14 sp2_sp3_7 O20 C18 C19 H192 0.000 10.0 6 -I14 sp2_sp2_7 O20 C18 N17 C16 0.000 5.0 2 -I14 const_39 C16 C21 C22 C23 0.000 10.0 2 -I14 const_44 C21 C22 C23 C24 180.000 10.0 2 -I14 sp2_sp3_13 C14 C23 C24 H243 150.000 10.0 6 -I14 const_11 N27 C26 N25 C04 0.000 10.0 2 -I14 const_13 N25 C26 N27 C02 0.000 10.0 2 -I14 const_sp2_sp2_5 C11 C03 C04 N05 0.000 5.0 2 -I14 const_48 C04 C03 C11 C12 180.000 10.0 2 -I14 const_18 N25 C04 N05 C06 0.000 10.0 2 -I14 const_10 N05 C04 N25 C26 180.000 10.0 2 -I14 sp2_sp3_2 C10 N05 C06 C07 -90.000 10.0 6 -I14 sp3_sp3_7 N05 C06 C07 O08 180.000 10.0 3 -I14 sp3_sp3_4 C06 C07 O08 C09 180.000 10.0 3 -I14 sp3_sp3_1 H093 C09 O08 C07 180.000 10.0 3 -I14 const_20 C11 C10 N05 C06 180.000 10.0 2 -I14 const_24 N05 C10 C11 C12 180.000 10.0 2 -I14 other_tor_1 C13 C12 C11 C10 90.000 10.0 1 -I14 other_tor_3 C11 C12 C13 C14 180.000 10.0 1 -I14 other_tor_4 C12 C13 C14 C15 90.000 10.0 1 +I14 const_0 N01 C02 C03 C04 180.000 0.0 1 +I14 sp2_sp2_1 C03 C02 N01 H011 180.000 5.0 2 +I14 const_1 N01 C02 N27 C26 180.000 0.0 1 +I14 const_2 C13 C14 C15 C16 180.000 0.0 1 +I14 const_3 C13 C14 C23 C24 0.000 0.0 1 +I14 const_4 C14 C15 C16 N17 180.000 0.0 1 +I14 const_5 N17 C16 C21 C22 180.000 0.0 1 +I14 sp2_sp2_2 C15 C16 N17 C18 180.000 5.0 2 +I14 sp2_sp3_1 O20 C18 C19 H192 0.000 20.0 6 +I14 sp2_sp2_3 O20 C18 N17 C16 0.000 5.0 2 +I14 const_6 C16 C21 C22 C23 0.000 0.0 1 +I14 const_7 C21 C22 C23 C24 180.000 0.0 1 +I14 sp2_sp3_2 C14 C23 C24 H243 150.000 20.0 6 +I14 const_8 N27 C26 N25 C04 0.000 0.0 1 +I14 const_9 N25 C26 N27 C02 0.000 0.0 1 +I14 const_10 C11 C03 C04 N05 0.000 0.0 1 +I14 const_11 C04 C03 C11 C12 180.000 0.0 1 +I14 const_12 N25 C04 N05 C06 0.000 0.0 1 +I14 const_13 N05 C04 N25 C26 180.000 0.0 1 +I14 sp2_sp3_3 C10 N05 C06 C07 -90.000 20.0 6 +I14 sp3_sp3_1 N05 C06 C07 O08 180.000 10.0 3 +I14 sp3_sp3_2 C06 C07 O08 C09 180.000 10.0 3 +I14 sp3_sp3_3 H093 C09 O08 C07 180.000 10.0 3 +I14 const_14 C11 C10 N05 C06 180.000 0.0 1 +I14 const_15 N05 C10 C11 C12 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -I14 plan-1 C02 0.020 -I14 plan-1 C03 0.020 -I14 plan-1 C04 0.020 -I14 plan-1 C06 0.020 -I14 plan-1 C10 0.020 -I14 plan-1 C11 0.020 -I14 plan-1 C12 0.020 -I14 plan-1 C26 0.020 -I14 plan-1 H101 0.020 +I14 plan-1 C02 0.020 +I14 plan-1 C03 0.020 +I14 plan-1 C04 0.020 +I14 plan-1 C11 0.020 +I14 plan-1 C26 0.020 I14 plan-1 H261 0.020 -I14 plan-1 N01 0.020 -I14 plan-1 N05 0.020 -I14 plan-1 N25 0.020 -I14 plan-1 N27 0.020 -I14 plan-2 C13 0.020 -I14 plan-2 C14 0.020 -I14 plan-2 C15 0.020 -I14 plan-2 C16 0.020 -I14 plan-2 C21 0.020 -I14 plan-2 C22 0.020 -I14 plan-2 C23 0.020 -I14 plan-2 C24 0.020 +I14 plan-1 N01 0.020 +I14 plan-1 N05 0.020 +I14 plan-1 N25 0.020 +I14 plan-1 N27 0.020 +I14 plan-2 C13 0.020 +I14 plan-2 C14 0.020 +I14 plan-2 C15 0.020 +I14 plan-2 C16 0.020 +I14 plan-2 C21 0.020 +I14 plan-2 C22 0.020 +I14 plan-2 C23 0.020 +I14 plan-2 C24 0.020 I14 plan-2 H151 0.020 I14 plan-2 H211 0.020 I14 plan-2 H221 0.020 -I14 plan-2 N17 0.020 -I14 plan-3 C18 0.020 -I14 plan-3 C19 0.020 -I14 plan-3 N17 0.020 -I14 plan-3 O20 0.020 -I14 plan-4 C02 0.020 -I14 plan-4 H011 0.020 -I14 plan-4 H012 0.020 -I14 plan-4 N01 0.020 -I14 plan-5 C16 0.020 -I14 plan-5 C18 0.020 -I14 plan-5 H171 0.020 -I14 plan-5 N17 0.020 +I14 plan-2 N17 0.020 +I14 plan-3 C02 0.020 +I14 plan-3 C03 0.020 +I14 plan-3 C04 0.020 +I14 plan-3 C06 0.020 +I14 plan-3 C10 0.020 +I14 plan-3 C11 0.020 +I14 plan-3 C12 0.020 +I14 plan-3 H101 0.020 +I14 plan-3 N05 0.020 +I14 plan-3 N25 0.020 +I14 plan-4 C18 0.020 +I14 plan-4 C19 0.020 +I14 plan-4 N17 0.020 +I14 plan-4 O20 0.020 +I14 plan-5 C02 0.020 +I14 plan-5 H011 0.020 +I14 plan-5 H012 0.020 +I14 plan-5 N01 0.020 +I14 plan-6 C16 0.020 +I14 plan-6 C18 0.020 +I14 plan-6 H171 0.020 +I14 plan-6 N17 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +I14 ring-1 C02 YES +I14 ring-1 C03 YES +I14 ring-1 C04 YES +I14 ring-1 C26 YES +I14 ring-1 N25 YES +I14 ring-1 N27 YES +I14 ring-2 C14 YES +I14 ring-2 C15 YES +I14 ring-2 C16 YES +I14 ring-2 C21 YES +I14 ring-2 C22 YES +I14 ring-2 C23 YES +I14 ring-3 C03 YES +I14 ring-3 C04 YES +I14 ring-3 C10 YES +I14 ring-3 C11 YES +I14 ring-3 N05 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -309,20 +389,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -I14 SMILES ACDLabs 12.01 c3(N)c1c(n(CCOC)cc1C#Cc2c(ccc(c2)NC(C)=O)C)ncn3 -I14 InChI InChI 1.03 InChI=1S/C20H21N5O2/c1-13-4-7-17(24-14(2)26)10-15(13)5-6-16-11-25(8-9-27-3)20-18(16)19(21)22-12-23-20/h4,7,10-12H,8-9H2,1-3H3,(H,24,26)(H2,21,22,23) -I14 InChIKey InChI 1.03 JQKPZHMYPLLZEN-UHFFFAOYSA-N -I14 SMILES_CANONICAL CACTVS 3.385 COCCn1cc(C#Cc2cc(NC(C)=O)ccc2C)c3c(N)ncnc13 -I14 SMILES CACTVS 3.385 COCCn1cc(C#Cc2cc(NC(C)=O)ccc2C)c3c(N)ncnc13 -I14 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1ccc(cc1C#Cc2cn(c3c2c(ncn3)N)CCOC)NC(=O)C -I14 SMILES "OpenEye OEToolkits" 2.0.7 Cc1ccc(cc1C#Cc2cn(c3c2c(ncn3)N)CCOC)NC(=O)C +I14 SMILES ACDLabs 12.01 "c3(N)c1c(n(CCOC)cc1C#Cc2c(ccc(c2)NC(C)=O)C)ncn3" +I14 InChI InChI 1.03 "InChI=1S/C20H21N5O2/c1-13-4-7-17(24-14(2)26)10-15(13)5-6-16-11-25(8-9-27-3)20-18(16)19(21)22-12-23-20/h4,7,10-12H,8-9H2,1-3H3,(H,24,26)(H2,21,22,23)" +I14 InChIKey InChI 1.03 JQKPZHMYPLLZEN-UHFFFAOYSA-N +I14 SMILES_CANONICAL CACTVS 3.385 "COCCn1cc(C#Cc2cc(NC(C)=O)ccc2C)c3c(N)ncnc13" +I14 SMILES CACTVS 3.385 "COCCn1cc(C#Cc2cc(NC(C)=O)ccc2C)c3c(N)ncnc13" +I14 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1C#Cc2cn(c3c2c(ncn3)N)CCOC)NC(=O)C" +I14 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1C#Cc2cn(c3c2c(ncn3)N)CCOC)NC(=O)C" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -I14 acedrg 243 "dictionary generator" -I14 acedrg_database 11 "data source" -I14 rdkit 2017.03.2 "Chemoinformatics tool" -I14 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +I14 acedrg 326 "dictionary generator" +I14 acedrg_database 12 "data source" +I14 rdkit 2023.03.3 "Chemoinformatics tool" +I14 servalcat 0.4.120 'optimization tool' diff --git a/i/I15.cif b/i/I15.cif index 9c576e6a6..bd75ba56a 100644 --- a/i/I15.cif +++ b/i/I15.cif @@ -7,93 +7,130 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -I15 I15 5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile NON-POLYMER 31 22 . +I15 I15 "5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile" NON-POLYMER 31 22 . data_comp_I15 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -I15 C1 C CR56 0 -9.319 -12.958 15.695 -I15 C2 C CR6 0 -8.672 -12.574 16.879 -I15 C3 C CR56 0 -8.564 -13.566 14.679 -I15 C4 C CR5 0 -10.644 -12.909 15.176 -I15 O5 O O2 0 -9.412 -11.966 17.893 -I15 C6 C CR6 0 -7.304 -12.798 17.011 -I15 N7 N NR5 0 -9.415 -13.836 13.663 -I15 C8 C CR16 0 -7.188 -13.789 14.826 -I15 N9 N NRD5 0 -10.677 -13.438 13.966 -I15 C10 C CH3 0 -11.875 -12.366 15.821 -I15 C11 C CR6 0 -9.599 -12.561 19.140 -I15 C12 C CR16 0 -6.581 -13.396 16.004 -I15 C13 C CR16 0 -10.002 -13.885 19.272 -I15 C14 C CR16 0 -9.375 -11.774 20.261 -I15 C15 C CR6 0 -10.177 -14.434 20.544 -I15 C16 C CR6 0 -9.549 -12.315 21.537 -I15 C17 C CR16 0 -9.949 -13.644 21.669 -I15 C18 C CSP 0 -10.591 -15.807 20.685 -I15 C19 C CSP 0 -9.314 -11.501 22.703 -I15 N23 N NSP 0 -9.183 -10.788 23.598 -I15 F1 F F 0 -6.665 -12.432 18.140 -I15 N1 N NSP 0 -10.870 -16.923 20.776 -I15 H7 H H 0 -9.234 -14.215 12.894 -I15 H8 H H 0 -6.688 -14.197 14.142 -I15 H101 H H 0 -12.562 -12.233 15.149 -I15 H102 H H 0 -11.670 -11.517 16.245 -I15 H103 H H 0 -12.193 -12.992 16.490 -I15 H12 H H 0 -5.662 -13.540 16.114 -I15 H13 H H 0 -10.153 -14.410 18.507 -I15 H14 H H 0 -9.105 -10.879 20.160 -I15 H17 H H 0 -10.068 -14.013 22.532 +I15 C1 C1 C CR56 0 -9.318 -12.887 15.603 +I15 C2 C2 C CR6 0 -8.746 -12.897 16.886 +I15 C3 C3 C CR56 0 -8.557 -13.361 14.513 +I15 C4 C4 C CR5 0 -10.592 -12.564 15.025 +I15 O5 O5 O O 0 -9.528 -12.367 17.935 +I15 C6 C6 C CR6 0 -7.411 -13.282 17.004 +I15 N7 N7 N NH1 0 -9.353 -13.284 13.414 +I15 C8 C8 C CR16 0 -7.239 -13.790 14.670 +I15 N9 N9 N N20 0 -10.586 -12.792 13.722 +I15 C10 C10 C CH3 0 -11.819 -12.022 15.680 +I15 C11 C11 C CR6 0 -9.565 -12.857 19.245 +I15 C12 C12 C CR16 0 -6.687 -13.740 15.929 +I15 C13 C13 C CR16 0 -9.206 -14.127 19.669 +I15 C14 C14 C CR16 0 -10.012 -11.921 20.159 +I15 C15 C15 C CR6 0 -9.300 -14.464 21.015 +I15 C16 C16 C CR6 0 -10.106 -12.251 21.507 +I15 C17 C17 C CR16 0 -9.750 -13.525 21.938 +I15 C18 C18 C CSP 0 -8.928 -15.787 21.449 +I15 C19 C19 C CSP 0 -10.574 -11.269 22.453 +I15 N23 N23 N NSP 0 -10.945 -10.491 23.203 +I15 F1 F1 F F 0 -6.793 -13.264 18.205 +I15 N1 N1 N NSP 0 -8.633 -16.836 21.793 +I15 H7 H7 H H 0 -9.132 -13.493 12.604 +I15 H8 H8 H H 0 -6.736 -14.097 13.937 +I15 H101 H101 H H 0 -12.337 -11.518 15.032 +I15 H102 H102 H H 0 -11.565 -11.439 16.413 +I15 H103 H103 H H 0 -12.355 -12.757 16.021 +I15 H12 H12 H H 0 -5.800 -14.023 16.051 +I15 H13 H13 H H 0 -8.903 -14.766 19.045 +I15 H14 H14 H H 0 -10.254 -11.056 19.867 +I15 H17 H17 H H 0 -9.813 -13.751 22.853 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +I15 C1 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]O){1|C<3>,1|F<1>,2|H<1>} +I15 C2 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]F)(OC[6a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|N<3>} +I15 C3 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]H){1|C<3>,1|C<4>,1|H<1>,1|O<2>} +I15 C4 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|H<1>,1|O<2>,2|C<3>} +I15 O5 O(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2) +I15 C6 C[6a](C[6a]C[5a,6a]O)(C[6a]C[6a]H)(F){1|H<1>,2|C<3>} +I15 N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>} +I15 C8 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|F<1>,1|H<1>,1|N<2>,2|C<3>} +I15 N9 N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){2|C<3>} +I15 C10 C(C[5a]C[5a,6a]N[5a])(H)3 +I15 C11 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,2|C<2>} +I15 C12 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]F)(H){1|C<3>,1|N<3>,1|O<2>} +I15 C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +I15 C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +I15 C15 C[6a](C[6a]C[6a]H)2(CN){1|C<2>,1|C<3>,1|O<2>} +I15 C16 C[6a](C[6a]C[6a]H)2(CN){1|C<2>,1|C<3>,1|O<2>} +I15 C17 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +I15 C18 C(C[6a]C[6a]2)(N) +I15 C19 C(C[6a]C[6a]2)(N) +I15 N23 N(CC[6a]) +I15 F1 F(C[6a]C[6a]2) +I15 N1 N(CC[6a]) +I15 H7 H(N[5a]C[5a,6a]N[5a]) +I15 H8 H(C[6a]C[5a,6a]C[6a]) +I15 H101 H(CC[5a]HH) +I15 H102 H(CC[5a]HH) +I15 H103 H(CC[5a]HH) +I15 H12 H(C[6a]C[6a]2) +I15 H13 H(C[6a]C[6a]2) +I15 H14 H(C[6a]C[6a]2) +I15 H17 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -I15 C1 C2 DOUBLE y 1.398 0.0152 1.398 0.0152 -I15 C1 C3 SINGLE y 1.405 0.0100 1.405 0.0100 -I15 C1 C4 SINGLE y 1.425 0.0100 1.425 0.0100 -I15 C2 O5 SINGLE n 1.391 0.0127 1.391 0.0127 -I15 C2 C6 SINGLE y 1.384 0.0115 1.384 0.0115 -I15 C3 N7 SINGLE y 1.352 0.0101 1.352 0.0101 -I15 C3 C8 DOUBLE y 1.400 0.0100 1.400 0.0100 -I15 C4 N9 DOUBLE y 1.320 0.0100 1.320 0.0100 -I15 C4 C10 SINGLE n 1.492 0.0100 1.492 0.0100 -I15 O5 C11 SINGLE n 1.391 0.0114 1.391 0.0114 -I15 C6 C12 DOUBLE y 1.368 0.0112 1.368 0.0112 -I15 C6 F1 SINGLE n 1.348 0.0100 1.348 0.0100 -I15 N7 N9 SINGLE y 1.356 0.0100 1.356 0.0100 -I15 C8 C12 SINGLE y 1.377 0.0100 1.377 0.0100 -I15 C11 C13 DOUBLE y 1.385 0.0100 1.385 0.0100 -I15 C11 C14 SINGLE y 1.385 0.0100 1.385 0.0100 -I15 C13 C15 SINGLE y 1.393 0.0100 1.393 0.0100 -I15 C14 C16 DOUBLE y 1.393 0.0100 1.393 0.0100 -I15 C15 C17 DOUBLE y 1.389 0.0105 1.389 0.0105 -I15 C15 C18 SINGLE n 1.441 0.0104 1.441 0.0104 -I15 C16 C17 SINGLE y 1.389 0.0105 1.389 0.0105 -I15 C16 C19 SINGLE n 1.441 0.0104 1.441 0.0104 -I15 C18 N1 TRIPLE n 1.149 0.0200 1.149 0.0200 -I15 C19 N23 TRIPLE n 1.149 0.0200 1.149 0.0200 -I15 N7 H7 SINGLE n 1.016 0.0100 0.876 0.0200 -I15 C8 H8 SINGLE n 1.082 0.0130 0.940 0.0168 -I15 C10 H101 SINGLE n 1.089 0.0100 0.970 0.0153 -I15 C10 H102 SINGLE n 1.089 0.0100 0.970 0.0153 -I15 C10 H103 SINGLE n 1.089 0.0100 0.970 0.0153 -I15 C12 H12 SINGLE n 1.082 0.0130 0.937 0.0102 -I15 C13 H13 SINGLE n 1.082 0.0130 0.940 0.0117 -I15 C14 H14 SINGLE n 1.082 0.0130 0.940 0.0117 -I15 C17 H17 SINGLE n 1.082 0.0130 0.946 0.0200 +I15 C1 C2 DOUBLE y 1.400 0.0113 1.400 0.0113 +I15 C1 C3 SINGLE y 1.413 0.0100 1.413 0.0100 +I15 C1 C4 SINGLE y 1.432 0.0100 1.432 0.0100 +I15 C2 O5 SINGLE n 1.392 0.0157 1.392 0.0157 +I15 C2 C6 SINGLE y 1.384 0.0107 1.384 0.0107 +I15 C3 N7 SINGLE y 1.364 0.0200 1.364 0.0200 +I15 C3 C8 DOUBLE y 1.398 0.0100 1.398 0.0100 +I15 C4 N9 DOUBLE y 1.322 0.0100 1.322 0.0100 +I15 C4 C10 SINGLE n 1.492 0.0100 1.492 0.0100 +I15 O5 C11 SINGLE n 1.391 0.0100 1.391 0.0100 +I15 C6 C12 DOUBLE y 1.372 0.0100 1.372 0.0100 +I15 C6 F1 SINGLE n 1.351 0.0103 1.351 0.0103 +I15 N7 N9 SINGLE y 1.364 0.0100 1.364 0.0100 +I15 C8 C12 SINGLE y 1.378 0.0106 1.378 0.0106 +I15 C11 C13 DOUBLE y 1.384 0.0100 1.384 0.0100 +I15 C11 C14 SINGLE y 1.384 0.0100 1.384 0.0100 +I15 C13 C15 SINGLE y 1.391 0.0115 1.391 0.0115 +I15 C14 C16 DOUBLE y 1.391 0.0115 1.391 0.0115 +I15 C15 C17 DOUBLE y 1.390 0.0100 1.390 0.0100 +I15 C15 C18 SINGLE n 1.441 0.0105 1.441 0.0105 +I15 C16 C17 SINGLE y 1.390 0.0100 1.390 0.0100 +I15 C16 C19 SINGLE n 1.441 0.0105 1.441 0.0105 +I15 C18 N1 TRIPLE n 1.143 0.0104 1.143 0.0104 +I15 C19 N23 TRIPLE n 1.143 0.0104 1.143 0.0104 +I15 N7 H7 SINGLE n 1.013 0.0120 0.865 0.0100 +I15 C8 H8 SINGLE n 1.085 0.0150 0.941 0.0169 +I15 C10 H101 SINGLE n 1.092 0.0100 0.971 0.0109 +I15 C10 H102 SINGLE n 1.092 0.0100 0.971 0.0109 +I15 C10 H103 SINGLE n 1.092 0.0100 0.971 0.0109 +I15 C12 H12 SINGLE n 1.085 0.0150 0.939 0.0165 +I15 C13 H13 SINGLE n 1.085 0.0150 0.944 0.0200 +I15 C14 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +I15 C17 H17 SINGLE n 1.085 0.0150 0.945 0.0158 loop_ _chem_comp_angle.comp_id @@ -102,58 +139,58 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -I15 C2 C1 C3 119.578 1.50 -I15 C2 C1 C4 135.277 2.28 -I15 C3 C1 C4 105.146 1.50 -I15 C1 C2 O5 119.991 1.75 -I15 C1 C2 C6 119.681 1.50 -I15 O5 C2 C6 120.329 2.78 -I15 C1 C3 N7 107.045 1.50 -I15 C1 C3 C8 122.068 1.50 -I15 N7 C3 C8 130.887 1.50 -I15 C1 C4 N9 110.274 1.50 -I15 C1 C4 C10 128.482 1.50 -I15 N9 C4 C10 121.244 1.50 -I15 C2 O5 C11 118.460 2.55 -I15 C2 C6 C12 120.442 1.50 -I15 C2 C6 F1 120.177 1.50 -I15 C12 C6 F1 119.381 1.50 -I15 C3 N7 N9 110.770 1.50 -I15 C3 N7 H7 128.167 2.98 -I15 N9 N7 H7 121.063 3.00 -I15 C3 C8 C12 118.184 1.50 -I15 C3 C8 H8 121.074 1.50 -I15 C12 C8 H8 120.742 1.50 -I15 C4 N9 N7 106.765 1.50 -I15 C4 C10 H101 109.469 1.50 -I15 C4 C10 H102 109.469 1.50 -I15 C4 C10 H103 109.469 1.50 +I15 C2 C1 C3 119.491 2.29 +I15 C2 C1 C4 135.806 3.00 +I15 C3 C1 C4 104.703 1.50 +I15 C1 C2 O5 119.347 1.50 +I15 C1 C2 C6 119.591 2.13 +I15 O5 C2 C6 121.061 3.00 +I15 C1 C3 N7 106.535 1.50 +I15 C1 C3 C8 122.130 1.50 +I15 N7 C3 C8 131.334 1.50 +I15 C1 C4 N9 110.528 3.00 +I15 C1 C4 C10 128.767 1.75 +I15 N9 C4 C10 120.705 1.50 +I15 C2 O5 C11 119.294 1.50 +I15 C2 C6 C12 120.459 1.61 +I15 C2 C6 F1 120.158 1.50 +I15 C12 C6 F1 119.382 1.50 +I15 C3 N7 N9 111.719 1.50 +I15 C3 N7 H7 126.398 3.00 +I15 N9 N7 H7 121.883 3.00 +I15 C3 C8 C12 118.320 1.50 +I15 C3 C8 H8 121.112 1.50 +I15 C12 C8 H8 120.567 1.50 +I15 C4 N9 N7 106.515 1.50 +I15 C4 C10 H101 109.479 1.50 +I15 C4 C10 H102 109.479 1.50 +I15 C4 C10 H103 109.479 1.50 I15 H101 C10 H102 109.448 1.50 I15 H101 C10 H103 109.448 1.50 I15 H102 C10 H103 109.448 1.50 -I15 O5 C11 C13 119.271 3.00 -I15 O5 C11 C14 119.271 3.00 -I15 C13 C11 C14 121.458 1.50 -I15 C6 C12 C8 120.048 1.50 -I15 C6 C12 H12 120.288 1.50 -I15 C8 C12 H12 119.665 1.50 -I15 C11 C13 C15 119.946 1.50 -I15 C11 C13 H13 119.897 1.50 -I15 C15 C13 H13 120.156 1.50 -I15 C11 C14 C16 119.946 1.50 -I15 C11 C14 H14 119.897 1.50 -I15 C16 C14 H14 120.156 1.50 -I15 C13 C15 C17 119.180 1.50 -I15 C13 C15 C18 120.176 1.50 -I15 C17 C15 C18 120.644 1.50 -I15 C14 C16 C17 119.180 1.50 -I15 C14 C16 C19 120.176 1.50 -I15 C17 C16 C19 120.644 1.50 -I15 C15 C17 C16 120.289 1.50 -I15 C15 C17 H17 119.855 1.50 -I15 C16 C17 H17 119.855 1.50 -I15 C15 C18 N1 177.968 1.50 -I15 C16 C19 N23 177.968 1.50 +I15 O5 C11 C13 119.030 3.00 +I15 O5 C11 C14 119.030 3.00 +I15 C13 C11 C14 121.941 1.50 +I15 C6 C12 C8 120.008 1.50 +I15 C6 C12 H12 120.294 1.50 +I15 C8 C12 H12 119.698 1.50 +I15 C11 C13 C15 120.087 1.50 +I15 C11 C13 H13 119.911 1.50 +I15 C15 C13 H13 120.002 1.50 +I15 C11 C14 C16 120.087 1.50 +I15 C11 C14 H14 119.911 1.50 +I15 C16 C14 H14 120.002 1.50 +I15 C13 C15 C17 119.490 1.50 +I15 C13 C15 C18 120.010 1.50 +I15 C17 C15 C18 120.500 1.50 +I15 C14 C16 C17 119.490 1.50 +I15 C14 C16 C19 120.010 1.50 +I15 C17 C16 C19 120.500 1.50 +I15 C15 C17 C16 118.905 1.50 +I15 C15 C17 H17 120.547 1.50 +I15 C16 C17 H17 120.547 1.50 +I15 C15 C18 N1 180.000 3.00 +I15 C16 C19 N23 180.000 3.00 loop_ _chem_comp_tor.comp_id @@ -165,60 +202,87 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -I15 const_22 C3 C1 C2 O5 180.000 10.0 2 -I15 const_42 C2 C1 C3 N7 180.000 10.0 2 -I15 const_56 C2 C1 C4 C10 0.000 10.0 2 -I15 const_sp2_sp2_3 O5 C11 C13 C15 180.000 5.0 2 -I15 const_59 O5 C11 C14 C16 180.000 10.0 2 -I15 const_sp2_sp2_6 C11 C13 C15 C18 180.000 5.0 2 -I15 const_18 C11 C14 C16 C19 180.000 10.0 2 -I15 const_11 C18 C15 C17 C16 180.000 10.0 2 -I15 other_tor_1 N1 C18 C15 C13 90.000 10.0 1 -I15 const_15 C19 C16 C17 C15 180.000 10.0 2 -I15 other_tor_3 N23 C19 C16 C14 90.000 10.0 1 -I15 sp2_sp2_1 C1 C2 O5 C11 180.000 5.0 2 -I15 const_28 O5 C2 C6 F1 0.000 10.0 2 -I15 const_45 C1 C3 N7 N9 0.000 10.0 2 -I15 const_37 C1 C3 C8 C12 0.000 10.0 2 -I15 const_52 C10 C4 N9 N7 180.000 10.0 2 -I15 sp2_sp3_1 C1 C4 C10 H101 150.000 10.0 6 -I15 sp2_sp2_3 C13 C11 O5 C2 180.000 5.0 2 -I15 const_30 C8 C12 C6 F1 180.000 10.0 2 -I15 const_49 C3 N7 N9 C4 0.000 10.0 2 -I15 const_33 C6 C12 C8 C3 0.000 10.0 2 +I15 const_0 C3 C1 C2 O5 180.000 0.0 1 +I15 const_1 C2 C1 C3 N7 180.000 0.0 1 +I15 const_2 C2 C1 C4 C10 0.000 0.0 1 +I15 const_3 O5 C11 C13 C15 180.000 0.0 1 +I15 const_4 O5 C11 C14 C16 180.000 0.0 1 +I15 const_5 C11 C13 C15 C18 180.000 0.0 1 +I15 const_6 C11 C14 C16 C19 180.000 0.0 1 +I15 const_7 C18 C15 C17 C16 180.000 0.0 1 +I15 const_8 C19 C16 C17 C15 180.000 0.0 1 +I15 sp2_sp2_1 C1 C2 O5 C11 180.000 5.0 2 +I15 const_9 O5 C2 C6 F1 0.000 0.0 1 +I15 const_10 C1 C3 N7 N9 0.000 0.0 1 +I15 const_11 C1 C3 C8 C12 0.000 0.0 1 +I15 const_12 C10 C4 N9 N7 180.000 0.0 1 +I15 sp2_sp3_1 C1 C4 C10 H101 150.000 20.0 6 +I15 sp2_sp2_2 C13 C11 O5 C2 180.000 5.0 2 +I15 const_13 C8 C12 C6 F1 180.000 0.0 1 +I15 const_14 C3 N7 N9 C4 0.000 0.0 1 +I15 const_15 C6 C12 C8 C3 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -I15 plan-1 C1 0.020 -I15 plan-1 C10 0.020 +I15 plan-1 C1 0.020 I15 plan-1 C12 0.020 -I15 plan-1 C2 0.020 -I15 plan-1 C3 0.020 -I15 plan-1 C4 0.020 -I15 plan-1 C6 0.020 -I15 plan-1 C8 0.020 -I15 plan-1 F1 0.020 +I15 plan-1 C2 0.020 +I15 plan-1 C3 0.020 +I15 plan-1 C4 0.020 +I15 plan-1 C6 0.020 +I15 plan-1 C8 0.020 +I15 plan-1 F1 0.020 I15 plan-1 H12 0.020 -I15 plan-1 H7 0.020 -I15 plan-1 H8 0.020 -I15 plan-1 N7 0.020 -I15 plan-1 N9 0.020 -I15 plan-1 O5 0.020 -I15 plan-2 C11 0.020 -I15 plan-2 C13 0.020 -I15 plan-2 C14 0.020 -I15 plan-2 C15 0.020 -I15 plan-2 C16 0.020 -I15 plan-2 C17 0.020 -I15 plan-2 C18 0.020 -I15 plan-2 C19 0.020 -I15 plan-2 H13 0.020 -I15 plan-2 H14 0.020 -I15 plan-2 H17 0.020 -I15 plan-2 O5 0.020 +I15 plan-1 H8 0.020 +I15 plan-1 N7 0.020 +I15 plan-1 O5 0.020 +I15 plan-2 C1 0.020 +I15 plan-2 C10 0.020 +I15 plan-2 C2 0.020 +I15 plan-2 C3 0.020 +I15 plan-2 C4 0.020 +I15 plan-2 C8 0.020 +I15 plan-2 H7 0.020 +I15 plan-2 N7 0.020 +I15 plan-2 N9 0.020 +I15 plan-3 C11 0.020 +I15 plan-3 C13 0.020 +I15 plan-3 C14 0.020 +I15 plan-3 C15 0.020 +I15 plan-3 C16 0.020 +I15 plan-3 C17 0.020 +I15 plan-3 C18 0.020 +I15 plan-3 C19 0.020 +I15 plan-3 H13 0.020 +I15 plan-3 H14 0.020 +I15 plan-3 H17 0.020 +I15 plan-3 O5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +I15 ring-1 C1 YES +I15 ring-1 C2 YES +I15 ring-1 C3 YES +I15 ring-1 C6 YES +I15 ring-1 C8 YES +I15 ring-1 C12 YES +I15 ring-2 C1 YES +I15 ring-2 C3 YES +I15 ring-2 C4 YES +I15 ring-2 N7 YES +I15 ring-2 N9 YES +I15 ring-3 C11 YES +I15 ring-3 C13 YES +I15 ring-3 C14 YES +I15 ring-3 C15 YES +I15 ring-3 C16 YES +I15 ring-3 C17 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -226,20 +290,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -I15 SMILES ACDLabs 10.04 N#Cc3cc(Oc1c(F)ccc2c1c(nn2)C)cc(C#N)c3 -I15 SMILES_CANONICAL CACTVS 3.341 Cc1n[nH]c2ccc(F)c(Oc3cc(cc(c3)C#N)C#N)c12 -I15 SMILES CACTVS 3.341 Cc1n[nH]c2ccc(F)c(Oc3cc(cc(c3)C#N)C#N)c12 -I15 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c2c(ccc(c2Oc3cc(cc(c3)C#N)C#N)F)[nH]n1 -I15 SMILES "OpenEye OEToolkits" 1.5.0 Cc1c2c(ccc(c2Oc3cc(cc(c3)C#N)C#N)F)[nH]n1 -I15 InChI InChI 1.03 InChI=1S/C16H9FN4O/c1-9-15-14(21-20-9)3-2-13(17)16(15)22-12-5-10(7-18)4-11(6-12)8-19/h2-6H,1H3,(H,20,21) -I15 InChIKey InChI 1.03 JYAHFMKZJRVTDT-UHFFFAOYSA-N +I15 SMILES ACDLabs 10.04 "N#Cc3cc(Oc1c(F)ccc2c1c(nn2)C)cc(C#N)c3" +I15 SMILES_CANONICAL CACTVS 3.341 "Cc1n[nH]c2ccc(F)c(Oc3cc(cc(c3)C#N)C#N)c12" +I15 SMILES CACTVS 3.341 "Cc1n[nH]c2ccc(F)c(Oc3cc(cc(c3)C#N)C#N)c12" +I15 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c2c(ccc(c2Oc3cc(cc(c3)C#N)C#N)F)[nH]n1" +I15 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c2c(ccc(c2Oc3cc(cc(c3)C#N)C#N)F)[nH]n1" +I15 InChI InChI 1.03 "InChI=1S/C16H9FN4O/c1-9-15-14(21-20-9)3-2-13(17)16(15)22-12-5-10(7-18)4-11(6-12)8-19/h2-6H,1H3,(H,20,21)" +I15 InChIKey InChI 1.03 JYAHFMKZJRVTDT-UHFFFAOYSA-N loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -I15 acedrg 243 "dictionary generator" -I15 acedrg_database 11 "data source" -I15 rdkit 2017.03.2 "Chemoinformatics tool" -I15 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +I15 acedrg 326 "dictionary generator" +I15 acedrg_database 12 "data source" +I15 rdkit 2023.03.3 "Chemoinformatics tool" +I15 servalcat 0.4.120 'optimization tool' diff --git a/i/I20.cif b/i/I20.cif index eb3984ec1..bfad9020d 100644 --- a/i/I20.cif +++ b/i/I20.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,178 +7,259 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -I20 I20 "(2S)-2-({(2S)-3-[(R)-[(1R)-1-({(4S)-4-amino-5-[(2S)-2-cyanopyrrolidin-1-yl]-5-oxopentanoyl}amino)ethyl](hydroxy)phosphoryl]-2-benzylpropanoyl}amino)propanoic acid" NON-POLYMER 74 38 . -# +I20 I20 "(2S)-2-({(2S)-3-[(R)-[(1R)-1-({(4S)-4-amino-5-[(2S)-2-cyanopyrrolidin-1-yl]-5-oxopentanoyl}amino)ethyl](hydroxy)phosphoryl]-2-benzylpropanoyl}amino)propanoic acid" NON-POLYMER 74 38 . + data_comp_I20 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -I20 C1 C CH3 0 28.197 51.746 31.431 -I20 C2 C CH1 0 27.472 51.052 30.277 -I20 O5 O O 0 25.326 49.441 29.686 -I20 C7 C CH2 0 26.440 48.950 32.143 -I20 C8 C CH1 0 25.350 47.926 32.481 -I20 C9 C CH2 0 25.889 46.789 33.363 -I20 C10 C C 0 24.138 48.603 33.118 -I20 C11 C CR6 0 24.862 45.737 33.710 -I20 C12 C CR16 0 24.368 45.620 35.005 -I20 C13 C CR16 0 23.422 44.652 35.320 -I20 C14 C CR16 0 22.959 43.792 34.346 -I20 C15 C CR16 0 23.438 43.896 33.058 -I20 C16 C CR16 0 24.384 44.863 32.741 -I20 C27 C CH2 0 25.395 53.046 26.771 -I20 N29 N NT3 1 25.007 50.530 26.577 -I20 C30 C C 0 27.403 52.011 27.981 -I20 C32 C CH2 0 26.876 53.154 27.138 -I20 C35 C CH1 0 23.283 49.887 35.052 -I20 NZ N NSP 0 22.208 51.847 22.751 -I20 CE C CSP 0 23.111 52.514 22.997 -I20 CD C CH1 0 24.299 53.322 23.312 -I20 CG C CH2 0 24.697 54.236 22.161 -I20 CB C CH2 0 25.535 53.328 21.301 -I20 CA C CH2 0 26.331 52.505 22.292 -I20 N N NR5 0 25.492 52.496 23.502 -I20 C C C 0 25.837 51.781 24.605 -I20 O O O 0 26.837 51.066 24.608 -I20 C28 C CH1 0 24.988 51.857 25.872 -I20 O31 O O 0 28.094 51.126 27.479 -I20 N3 N NH1 0 27.064 52.031 29.277 -I20 P4 P P 0 25.992 50.121 30.828 -I20 O6 O OH1 0 25.056 51.190 31.468 -I20 N34 N NH1 0 24.324 49.189 34.309 -I20 C37 C C 0 23.614 51.381 35.221 -I20 O39 O OC -1 24.715 51.664 35.733 -I20 O38 O O 0 22.762 52.206 34.836 -I20 C36 C CH3 0 23.097 49.259 36.425 -I20 O33 O O 0 23.055 48.592 32.533 -I20 H11 H H 0 27.763 51.525 32.270 -I20 H12A H H 0 28.175 52.707 31.302 -I20 H13A H H 0 29.119 51.446 31.458 -I20 H2 H H 0 28.108 50.417 29.869 -I20 H71 H H 0 27.247 48.472 31.863 -I20 H72 H H 0 26.661 49.461 32.947 -I20 H8 H H 0 25.056 47.521 31.635 -I20 H91 H H 0 26.246 47.171 34.193 -I20 H92 H H 0 26.634 46.354 32.895 -I20 H12 H H 0 24.679 46.205 35.677 -I20 H13 H H 0 23.096 44.584 36.204 -I20 H14 H H 0 22.316 43.134 34.561 -I20 H15 H H 0 23.123 43.309 32.389 -I20 H16 H H 0 24.707 44.928 31.856 -I20 H271 H H 0 25.130 53.872 26.315 -I20 H272 H H 0 24.874 52.994 27.600 -I20 H291 H H 0 24.834 50.648 27.463 -I20 H292 H H 0 25.823 50.134 26.481 -I20 H293 H H 0 24.370 49.986 26.219 -I20 H321 H H 0 27.013 53.990 27.634 -I20 H322 H H 0 27.411 53.213 26.320 -I20 H35 H H 0 22.420 49.816 34.557 -I20 HD H H 0 24.118 53.873 24.116 -I20 HG1 H H 0 23.908 54.561 21.672 -I20 HG2 H H 0 25.219 55.005 22.480 -I20 HB1 H H 0 26.131 53.847 20.721 -I20 HB2 H H 0 24.970 52.753 20.744 -I20 HA1 H H 0 27.201 52.918 22.473 -I20 HA2 H H 0 26.474 51.595 21.959 -I20 H28 H H 0 24.031 52.017 25.609 -I20 HN3 H H 0 26.549 52.677 29.563 -I20 HO6 H H 0 25.158 51.247 32.299 -I20 HN34 H H 0 25.117 49.159 34.669 -I20 H361 H H 0 22.375 49.710 36.894 -I20 H362 H H 0 23.919 49.347 36.937 -I20 H363 H H 0 22.879 48.317 36.325 +I20 C1 C1 C CH3 0 28.387 50.245 30.539 +I20 C2 C2 C CH1 0 27.350 49.360 29.849 +I20 O5 O5 O O 0 24.775 48.511 29.846 +I20 C7 C7 C CH2 0 25.861 48.609 32.348 +I20 C8 C8 C CH1 0 24.511 48.264 33.006 +I20 C9 C9 C CH2 0 24.651 47.412 34.285 +I20 C10 C10 C C 0 23.668 49.514 33.292 +I20 C11 C11 C CR6 0 23.358 46.916 34.887 +I20 C12 C12 C CR16 0 22.811 47.523 36.015 +I20 C13 C13 C CR16 0 21.626 47.063 36.566 +I20 C14 C14 C CR16 0 20.974 45.989 36.009 +I20 C15 C15 C CR16 0 21.499 45.372 34.900 +I20 C16 C16 C CR16 0 22.684 45.826 34.342 +I20 C27 C27 C CH2 0 25.050 50.066 26.061 +I20 N29 N29 N NT3 1 24.455 50.168 23.539 +I20 C30 C30 C C 0 26.893 48.988 27.397 +I20 C32 C32 C CH2 0 26.524 49.670 26.098 +I20 C35 C35 C CH1 0 23.395 51.672 34.531 +I20 NZ NZ N NSP 0 25.692 55.746 22.924 +I20 CE CE C CSP 0 26.254 54.921 23.494 +I20 CD CD C CH1 0 26.975 53.862 24.228 +I20 CG CG C CH2 0 28.393 53.692 23.685 +I20 CB CB C CH2 0 28.217 52.695 22.576 +I20 CA CA C CH2 0 27.163 51.745 23.097 +I20 N N N NH0 0 26.347 52.550 24.034 +I20 C C C C 0 25.166 52.266 24.752 +I20 O O O O 0 24.556 53.136 25.367 +I20 C28 C28 C CH1 0 24.496 50.890 24.863 +I20 O31 O31 O O 0 26.994 47.752 27.444 +I20 N3 N3 N NH1 0 27.101 49.784 28.464 +I20 P4 P4 P P 0 25.710 49.317 30.679 +I20 O6 O6 O OH1 0 25.251 50.796 30.848 +I20 N34 N34 N NH1 0 24.117 50.459 34.152 +I20 C37 C37 C C 0 23.704 52.875 33.618 +I20 O39 O39 O OC -1 22.748 53.639 33.350 +I20 O38 O38 O O 0 24.878 53.019 33.203 +I20 C36 C36 C CH3 0 23.698 52.062 35.977 +I20 O33 O33 O O 0 22.589 49.617 32.702 +I20 H11 H11 H H 0 28.531 49.928 31.450 +I20 H12A H12A H H 0 28.064 51.166 30.562 +I20 H13A H13A H H 0 29.227 50.207 30.044 +I20 H2 H2 H H 0 27.719 48.442 29.833 +I20 H71 H71 H H 0 26.339 49.247 32.920 +I20 H72 H72 H H 0 26.406 47.795 32.282 +I20 H8 H8 H H 0 24.024 47.716 32.341 +I20 H91 H91 H H 0 25.129 47.945 34.960 +I20 H92 H92 H H 0 25.212 46.631 34.079 +I20 H12 H12 H H 0 23.251 48.262 36.404 +I20 H13 H13 H H 0 21.266 47.488 37.329 +I20 H14 H14 H H 0 20.167 45.677 36.387 +I20 H15 H15 H H 0 21.052 44.634 34.515 +I20 H16 H16 H H 0 23.036 45.397 33.579 +I20 H271 H271 H H 0 24.521 49.243 26.117 +I20 H272 H272 H H 0 24.859 50.575 26.877 +I20 H291 H291 H H 0 23.804 49.545 23.579 +I20 H292 H292 H H 0 25.218 49.724 23.358 +I20 H293 H293 H H 0 24.267 50.739 22.866 +I20 H321 H321 H H 0 27.082 50.469 25.987 +I20 H322 H322 H H 0 26.717 49.062 25.353 +I20 H35 H35 H H 0 22.406 51.495 34.466 +I20 HD HD H H 0 27.015 54.120 25.180 +I20 HG1 HG1 H H 0 28.749 54.543 23.342 +I20 HG2 HG2 H H 0 29.001 53.348 24.380 +I20 HB1 HB1 H H 0 29.057 52.219 22.397 +I20 HB2 HB2 H H 0 27.918 53.134 21.748 +I20 HA1 HA1 H H 0 27.578 50.984 23.557 +I20 HA2 HA2 H H 0 26.612 51.401 22.360 +I20 H28 H28 H H 0 23.546 51.041 25.112 +I20 HN3 HN3 H H 0 27.070 50.640 28.343 +I20 HO6 HO6 H H 0 25.695 51.287 31.462 +I20 HN34 HN34 H H 0 24.916 50.364 34.504 +I20 H361 H361 H H 0 23.202 52.866 36.209 +I20 H362 H362 H H 0 24.650 52.231 36.076 +I20 H363 H363 H H 0 23.436 51.339 36.571 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +I20 C1 C(CHNP)(H)3 +I20 C2 C(PCOO)(CH3)(NCH)(H) +I20 O5 O(PCCO) +I20 C7 C(CCCH)(PCOO)(H)2 +I20 C8 C(CC[6a]HH)(CHHP)(CNO)(H) +I20 C9 C(C[6a]C[6a]2)(CCCH)(H)2 +I20 C10 C(CCCH)(NCH)(O) +I20 C11 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +I20 C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +I20 C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +I20 C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +I20 C15 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +I20 C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +I20 C27 C(CCHH)(CCHN)(H)2 +I20 N29 N(CCCH)(H)3 +I20 C30 C(CCHH)(NCH)(O) +I20 C32 C(CCHH)(CNO)(H)2 +I20 C35 C(CH3)(COO)(NCH)(H) +I20 NZ N(CC[5]) +I20 CE C(C[5]C[5]N[5]H)(N) +I20 CD C[5](C[5]C[5]HH)(N[5]C[5]C)(CN)(H){4|H<1>} +I20 CG C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>} +I20 CB C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<2>,1|C<3>,1|H<1>} +I20 CA C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<2>,3|H<1>} +I20 N N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>} +I20 C C(N[5]C[5]2)(CCHN)(O) +I20 O O(CN[5]C) +I20 C28 C(CN[5]O)(CCHH)(NH3)(H) +I20 O31 O(CCN) +I20 N3 N(CCHP)(CCO)(H) +I20 P4 P(CCHH)(CCHN)(OH)(O) +I20 O6 O(PCCO)(H) +I20 N34 N(CCCH)(CCO)(H) +I20 C37 C(CCHN)(O)2 +I20 O39 O(CCO) +I20 O38 O(CCO) +I20 C36 C(CCHN)(H)3 +I20 O33 O(CCN) +I20 H11 H(CCHH) +I20 H12A H(CCHH) +I20 H13A H(CCHH) +I20 H2 H(CCNP) +I20 H71 H(CCHP) +I20 H72 H(CCHP) +I20 H8 H(CC3) +I20 H91 H(CC[6a]CH) +I20 H92 H(CC[6a]CH) +I20 H12 H(C[6a]C[6a]2) +I20 H13 H(C[6a]C[6a]2) +I20 H14 H(C[6a]C[6a]2) +I20 H15 H(C[6a]C[6a]2) +I20 H16 H(C[6a]C[6a]2) +I20 H271 H(CCCH) +I20 H272 H(CCCH) +I20 H291 H(NCHH) +I20 H292 H(NCHH) +I20 H293 H(NCHH) +I20 H321 H(CCCH) +I20 H322 H(CCCH) +I20 H35 H(CCCN) +I20 HD H(C[5]C[5]N[5]C) +I20 HG1 H(C[5]C[5]2H) +I20 HG2 H(C[5]C[5]2H) +I20 HB1 H(C[5]C[5]2H) +I20 HB2 H(C[5]C[5]2H) +I20 HA1 H(C[5]C[5]N[5]H) +I20 HA2 H(C[5]C[5]N[5]H) +I20 H28 H(CCCN) +I20 HN3 H(NCC) +I20 HO6 H(OP) +I20 HN34 H(NCC) +I20 H361 H(CCHH) +I20 H362 H(CCHH) +I20 H363 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -I20 CG CB SINGLE n 1.511 0.0200 1.511 0.0200 -I20 CB CA SINGLE n 1.514 0.0149 1.514 0.0149 -I20 CD CG SINGLE n 1.523 0.0107 1.523 0.0107 -I20 CA N SINGLE n 1.470 0.0100 1.470 0.0100 -I20 CE CD SINGLE n 1.470 0.0108 1.470 0.0108 -I20 CD N SINGLE n 1.457 0.0141 1.457 0.0141 -I20 NZ CE TRIPLE n 1.149 0.0200 1.149 0.0200 -I20 N C SINGLE n 1.346 0.0136 1.346 0.0136 -I20 C C28 SINGLE n 1.520 0.0110 1.520 0.0110 -I20 C O DOUBLE n 1.227 0.0149 1.227 0.0149 -I20 N29 C28 SINGLE n 1.499 0.0102 1.499 0.0102 -I20 C27 C28 SINGLE n 1.533 0.0154 1.533 0.0154 -I20 C27 C32 SINGLE n 1.522 0.0131 1.522 0.0131 -I20 C30 C32 SINGLE n 1.514 0.0100 1.514 0.0100 -I20 C30 O31 DOUBLE n 1.229 0.0102 1.229 0.0102 -I20 C30 N3 SINGLE n 1.335 0.0100 1.335 0.0100 -I20 C2 N3 SINGLE n 1.453 0.0100 1.453 0.0100 -I20 O5 P4 DOUBLE n 1.485 0.0198 1.485 0.0198 -I20 C2 P4 SINGLE n 1.829 0.0200 1.829 0.0200 -I20 C1 C2 SINGLE n 1.524 0.0163 1.524 0.0163 -I20 P4 O6 SINGLE n 1.557 0.0168 1.557 0.0168 -I20 C7 P4 SINGLE n 1.814 0.0200 1.814 0.0200 -I20 C7 C8 SINGLE n 1.530 0.0135 1.530 0.0135 -I20 C8 C9 SINGLE n 1.534 0.0100 1.534 0.0100 -I20 C8 C10 SINGLE n 1.524 0.0100 1.524 0.0100 -I20 C9 C11 SINGLE n 1.509 0.0100 1.509 0.0100 -I20 C10 O33 DOUBLE n 1.229 0.0102 1.229 0.0102 -I20 C10 N34 SINGLE n 1.334 0.0100 1.334 0.0100 -I20 C11 C16 SINGLE y 1.385 0.0111 1.385 0.0111 -I20 C15 C16 DOUBLE y 1.386 0.0100 1.386 0.0100 -I20 C35 N34 SINGLE n 1.453 0.0100 1.453 0.0100 -I20 C37 O38 DOUBLE n 1.247 0.0187 1.247 0.0187 -I20 C11 C12 DOUBLE y 1.385 0.0111 1.385 0.0111 -I20 C14 C15 SINGLE y 1.374 0.0127 1.374 0.0127 -I20 C35 C37 SINGLE n 1.539 0.0100 1.539 0.0100 -I20 C37 O39 SINGLE n 1.247 0.0187 1.247 0.0187 -I20 C35 C36 SINGLE n 1.522 0.0106 1.522 0.0106 -I20 C12 C13 SINGLE y 1.386 0.0100 1.386 0.0100 -I20 C13 C14 DOUBLE y 1.376 0.0124 1.376 0.0124 -I20 C1 H11 SINGLE n 1.089 0.0100 0.970 0.0110 -I20 C1 H12A SINGLE n 1.089 0.0100 0.970 0.0110 -I20 C1 H13A SINGLE n 1.089 0.0100 0.970 0.0110 -I20 C2 H2 SINGLE n 1.089 0.0100 0.988 0.0200 -I20 C7 H71 SINGLE n 1.089 0.0100 0.979 0.0200 -I20 C7 H72 SINGLE n 1.089 0.0100 0.979 0.0200 -I20 C8 H8 SINGLE n 1.089 0.0100 0.982 0.0200 -I20 C9 H91 SINGLE n 1.089 0.0100 0.981 0.0169 -I20 C9 H92 SINGLE n 1.089 0.0100 0.981 0.0169 -I20 C12 H12 SINGLE n 1.082 0.0130 0.944 0.0174 -I20 C13 H13 SINGLE n 1.082 0.0130 0.944 0.0175 -I20 C14 H14 SINGLE n 1.082 0.0130 0.944 0.0161 -I20 C15 H15 SINGLE n 1.082 0.0130 0.944 0.0175 -I20 C16 H16 SINGLE n 1.082 0.0130 0.944 0.0174 -I20 C27 H271 SINGLE n 1.089 0.0100 0.980 0.0178 -I20 C27 H272 SINGLE n 1.089 0.0100 0.980 0.0178 -I20 N29 H291 SINGLE n 1.036 0.0160 0.911 0.0200 -I20 N29 H292 SINGLE n 1.036 0.0160 0.911 0.0200 -I20 N29 H293 SINGLE n 1.036 0.0160 0.911 0.0200 -I20 C32 H321 SINGLE n 1.089 0.0100 0.981 0.0185 -I20 C32 H322 SINGLE n 1.089 0.0100 0.981 0.0185 -I20 C35 H35 SINGLE n 1.089 0.0100 0.998 0.0200 -I20 CD HD SINGLE n 1.089 0.0100 0.991 0.0142 -I20 CG HG1 SINGLE n 1.089 0.0100 0.983 0.0137 -I20 CG HG2 SINGLE n 1.089 0.0100 0.983 0.0137 -I20 CB HB1 SINGLE n 1.089 0.0100 0.980 0.0169 -I20 CB HB2 SINGLE n 1.089 0.0100 0.980 0.0169 -I20 CA HA1 SINGLE n 1.089 0.0100 0.980 0.0159 -I20 CA HA2 SINGLE n 1.089 0.0100 0.980 0.0159 -I20 C28 H28 SINGLE n 1.089 0.0100 1.009 0.0200 -I20 N3 HN3 SINGLE n 1.016 0.0100 0.873 0.0200 -I20 O6 HO6 SINGLE n 0.970 0.0120 0.839 0.0200 -I20 N34 HN34 SINGLE n 1.016 0.0100 0.873 0.0200 -I20 C36 H361 SINGLE n 1.089 0.0100 0.972 0.0152 -I20 C36 H362 SINGLE n 1.089 0.0100 0.972 0.0152 -I20 C36 H363 SINGLE n 1.089 0.0100 0.972 0.0152 +I20 CG CB SINGLE n 1.510 0.0200 1.510 0.0200 +I20 CB CA SINGLE n 1.514 0.0188 1.514 0.0188 +I20 CD CG SINGLE n 1.525 0.0127 1.525 0.0127 +I20 CA N SINGLE n 1.472 0.0100 1.472 0.0100 +I20 CE CD SINGLE n 1.473 0.0100 1.473 0.0100 +I20 CD N SINGLE n 1.457 0.0112 1.457 0.0112 +I20 NZ CE TRIPLE n 1.149 0.0190 1.149 0.0190 +I20 N C SINGLE n 1.352 0.0188 1.352 0.0188 +I20 C C28 SINGLE n 1.521 0.0100 1.521 0.0100 +I20 C O DOUBLE n 1.222 0.0142 1.222 0.0142 +I20 N29 C28 SINGLE n 1.501 0.0122 1.501 0.0122 +I20 C27 C28 SINGLE n 1.533 0.0200 1.533 0.0200 +I20 C27 C32 SINGLE n 1.525 0.0100 1.525 0.0100 +I20 C30 C32 SINGLE n 1.510 0.0100 1.510 0.0100 +I20 C30 O31 DOUBLE n 1.234 0.0183 1.234 0.0183 +I20 C30 N3 SINGLE n 1.327 0.0156 1.327 0.0156 +I20 C2 N3 SINGLE n 1.462 0.0114 1.462 0.0114 +I20 O5 P4 DOUBLE n 1.490 0.0158 1.490 0.0158 +I20 C2 P4 SINGLE n 1.832 0.0200 1.832 0.0200 +I20 C1 C2 SINGLE n 1.520 0.0171 1.520 0.0171 +I20 P4 O6 SINGLE n 1.556 0.0182 1.556 0.0182 +I20 C7 P4 SINGLE n 1.817 0.0142 1.817 0.0142 +I20 C7 C8 SINGLE n 1.536 0.0100 1.536 0.0100 +I20 C8 C9 SINGLE n 1.534 0.0108 1.534 0.0108 +I20 C8 C10 SINGLE n 1.525 0.0100 1.525 0.0100 +I20 C9 C11 SINGLE n 1.504 0.0116 1.504 0.0116 +I20 C10 O33 DOUBLE n 1.227 0.0169 1.227 0.0169 +I20 C10 N34 SINGLE n 1.343 0.0102 1.343 0.0102 +I20 C11 C16 SINGLE y 1.390 0.0116 1.390 0.0116 +I20 C15 C16 DOUBLE y 1.386 0.0131 1.386 0.0131 +I20 C35 N34 SINGLE n 1.455 0.0100 1.455 0.0100 +I20 C37 O38 DOUBLE n 1.252 0.0173 1.252 0.0173 +I20 C11 C12 DOUBLE y 1.390 0.0116 1.390 0.0116 +I20 C14 C15 SINGLE y 1.375 0.0155 1.375 0.0155 +I20 C35 C37 SINGLE n 1.539 0.0100 1.539 0.0100 +I20 C37 O39 SINGLE n 1.252 0.0173 1.252 0.0173 +I20 C35 C36 SINGLE n 1.523 0.0142 1.523 0.0142 +I20 C12 C13 SINGLE y 1.386 0.0131 1.386 0.0131 +I20 C13 C14 DOUBLE y 1.376 0.0151 1.376 0.0151 +I20 C1 H11 SINGLE n 1.092 0.0100 0.976 0.0100 +I20 C1 H12A SINGLE n 1.092 0.0100 0.976 0.0100 +I20 C1 H13A SINGLE n 1.092 0.0100 0.976 0.0100 +I20 C2 H2 SINGLE n 1.092 0.0100 0.990 0.0200 +I20 C7 H71 SINGLE n 1.092 0.0100 0.981 0.0162 +I20 C7 H72 SINGLE n 1.092 0.0100 0.981 0.0162 +I20 C8 H8 SINGLE n 1.092 0.0100 0.989 0.0147 +I20 C9 H91 SINGLE n 1.092 0.0100 0.983 0.0163 +I20 C9 H92 SINGLE n 1.092 0.0100 0.983 0.0163 +I20 C12 H12 SINGLE n 1.085 0.0150 0.944 0.0143 +I20 C13 H13 SINGLE n 1.085 0.0150 0.944 0.0180 +I20 C14 H14 SINGLE n 1.085 0.0150 0.944 0.0170 +I20 C15 H15 SINGLE n 1.085 0.0150 0.944 0.0180 +I20 C16 H16 SINGLE n 1.085 0.0150 0.944 0.0143 +I20 C27 H271 SINGLE n 1.092 0.0100 0.980 0.0168 +I20 C27 H272 SINGLE n 1.092 0.0100 0.980 0.0168 +I20 N29 H291 SINGLE n 1.018 0.0520 0.902 0.0102 +I20 N29 H292 SINGLE n 1.018 0.0520 0.902 0.0102 +I20 N29 H293 SINGLE n 1.018 0.0520 0.902 0.0102 +I20 C32 H321 SINGLE n 1.092 0.0100 0.981 0.0172 +I20 C32 H322 SINGLE n 1.092 0.0100 0.981 0.0172 +I20 C35 H35 SINGLE n 1.092 0.0100 1.007 0.0200 +I20 CD HD SINGLE n 1.092 0.0100 0.987 0.0135 +I20 CG HG1 SINGLE n 1.092 0.0100 0.984 0.0200 +I20 CG HG2 SINGLE n 1.092 0.0100 0.984 0.0200 +I20 CB HB1 SINGLE n 1.092 0.0100 0.982 0.0180 +I20 CB HB2 SINGLE n 1.092 0.0100 0.982 0.0180 +I20 CA HA1 SINGLE n 1.092 0.0100 0.983 0.0200 +I20 CA HA2 SINGLE n 1.092 0.0100 0.983 0.0200 +I20 C28 H28 SINGLE n 1.092 0.0100 0.993 0.0149 +I20 N3 HN3 SINGLE n 1.013 0.0120 0.860 0.0200 +I20 O6 HO6 SINGLE n 0.972 0.0180 0.903 0.0200 +I20 N34 HN34 SINGLE n 1.013 0.0120 0.872 0.0200 +I20 C36 H361 SINGLE n 1.092 0.0100 0.972 0.0164 +I20 C36 H362 SINGLE n 1.092 0.0100 0.972 0.0164 +I20 C36 H363 SINGLE n 1.092 0.0100 0.972 0.0164 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -187,143 +267,144 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -I20 C2 C1 H11 109.550 1.50 -I20 C2 C1 H12A 109.550 1.50 -I20 C2 C1 H13A 109.550 1.50 -I20 H11 C1 H12A 109.500 1.50 -I20 H11 C1 H13A 109.500 1.50 -I20 H12A C1 H13A 109.500 1.50 -I20 N3 C2 P4 108.817 2.81 -I20 N3 C2 C1 109.800 1.50 -I20 N3 C2 H2 108.049 1.50 -I20 P4 C2 C1 111.410 2.87 -I20 P4 C2 H2 108.528 1.50 -I20 C1 C2 H2 107.425 1.50 -I20 P4 C7 C8 111.410 2.87 -I20 P4 C7 H71 107.633 1.97 -I20 P4 C7 H72 107.633 1.97 -I20 C8 C7 H71 108.507 1.50 -I20 C8 C7 H72 108.507 1.50 -I20 H71 C7 H72 107.498 1.50 -I20 C7 C8 C9 112.320 1.68 -I20 C7 C8 C10 110.780 2.19 -I20 C7 C8 H8 108.236 1.50 -I20 C9 C8 C10 110.476 1.81 -I20 C9 C8 H8 107.967 1.50 -I20 C10 C8 H8 108.369 1.50 -I20 C8 C9 C11 113.495 1.50 -I20 C8 C9 H91 108.879 1.50 -I20 C8 C9 H92 108.879 1.50 -I20 C11 C9 H91 108.738 1.50 -I20 C11 C9 H92 108.738 1.50 -I20 H91 C9 H92 107.709 1.50 -I20 C8 C10 O33 121.196 1.75 -I20 C8 C10 N34 116.228 1.50 -I20 O33 C10 N34 122.576 1.50 -I20 C9 C11 C16 120.970 1.50 -I20 C9 C11 C12 120.970 1.50 -I20 C16 C11 C12 118.060 1.50 -I20 C11 C12 C13 120.624 1.50 -I20 C11 C12 H12 119.591 1.50 -I20 C13 C12 H12 119.786 1.50 -I20 C12 C13 C14 120.325 1.50 -I20 C12 C13 H13 119.792 1.50 -I20 C14 C13 H13 119.883 1.50 -I20 C15 C14 C13 120.043 1.50 -I20 C15 C14 H14 119.979 1.50 -I20 C13 C14 H14 119.979 1.50 -I20 C16 C15 C14 120.325 1.50 -I20 C16 C15 H15 119.792 1.50 -I20 C14 C15 H15 119.883 1.50 -I20 C11 C16 C15 120.624 1.50 -I20 C11 C16 H16 119.591 1.50 -I20 C15 C16 H16 119.786 1.50 -I20 C28 C27 C32 114.483 1.50 -I20 C28 C27 H271 108.677 1.50 -I20 C28 C27 H272 108.677 1.50 -I20 C32 C27 H271 109.107 1.50 -I20 C32 C27 H272 109.107 1.50 -I20 H271 C27 H272 107.844 1.50 -I20 C28 N29 H291 109.509 1.57 -I20 C28 N29 H292 109.509 1.57 -I20 C28 N29 H293 109.509 1.57 -I20 H291 N29 H292 109.028 2.41 -I20 H291 N29 H293 109.028 2.41 -I20 H292 N29 H293 109.028 2.41 -I20 C32 C30 O31 121.525 1.50 -I20 C32 C30 N3 116.004 1.50 -I20 O31 C30 N3 122.471 1.50 -I20 C27 C32 C30 111.900 2.98 -I20 C27 C32 H321 109.204 1.50 -I20 C27 C32 H322 109.204 1.50 -I20 C30 C32 H321 108.930 1.50 -I20 C30 C32 H322 108.930 1.50 -I20 H321 C32 H322 107.846 1.50 -I20 N34 C35 C37 111.925 2.31 -I20 N34 C35 C36 110.599 1.50 -I20 N34 C35 H35 108.173 1.50 -I20 C37 C35 C36 109.294 1.70 -I20 C37 C35 H35 108.101 1.50 -I20 C36 C35 H35 108.430 1.50 -I20 CD CE NZ 177.846 1.50 -I20 CG CD CE 111.690 2.21 -I20 CG CD N 102.542 1.50 -I20 CG CD HD 108.819 1.50 -I20 CE CD N 111.581 1.50 -I20 CE CD HD 107.056 3.00 -I20 N CD HD 110.164 1.50 -I20 CB CG CD 102.527 1.50 -I20 CB CG HG1 110.886 1.50 -I20 CB CG HG2 110.886 1.50 -I20 CD CG HG1 111.011 1.50 -I20 CD CG HG2 111.011 1.50 -I20 HG1 CG HG2 108.922 1.50 -I20 CG CB CA 104.327 2.00 -I20 CG CB HB1 110.864 1.50 -I20 CG CB HB2 110.864 1.50 -I20 CA CB HB1 110.793 1.50 -I20 CA CB HB2 110.793 1.50 -I20 HB1 CB HB2 108.899 1.50 -I20 CB CA N 103.293 1.50 -I20 CB CA HA1 111.171 1.50 -I20 CB CA HA2 111.171 1.50 -I20 N CA HA1 111.063 1.50 -I20 N CA HA2 111.063 1.50 -I20 HA1 CA HA2 108.998 1.50 -I20 CA N CD 111.808 1.77 -I20 CA N C 125.459 3.00 -I20 CD N C 122.733 3.00 -I20 N C C28 117.964 1.58 -I20 N C O 121.488 1.50 -I20 C28 C O 120.548 2.07 -I20 C C28 N29 109.935 2.65 -I20 C C28 C27 110.354 3.00 -I20 C C28 H28 108.971 1.50 -I20 N29 C28 C27 112.810 3.00 -I20 N29 C28 H28 107.832 1.50 -I20 C27 C28 H28 107.552 1.50 -I20 C30 N3 C2 123.657 1.62 -I20 C30 N3 HN3 118.647 1.94 -I20 C2 N3 HN3 117.696 2.87 -I20 O5 P4 C2 110.326 3.00 -I20 O5 P4 O6 110.226 3.00 -I20 O5 P4 C7 110.326 3.00 -I20 C2 P4 O6 105.177 2.72 -I20 C2 P4 C7 109.194 3.00 -I20 O6 P4 C7 105.177 2.72 -I20 P4 O6 HO6 112.398 3.00 -I20 C10 N34 C35 121.871 1.76 -I20 C10 N34 HN34 118.782 2.34 -I20 C35 N34 HN34 119.347 2.18 -I20 O38 C37 C35 117.260 2.00 -I20 O38 C37 O39 125.481 1.50 -I20 C35 C37 O39 117.260 2.00 -I20 C35 C36 H361 109.550 1.50 -I20 C35 C36 H362 109.550 1.50 -I20 C35 C36 H363 109.550 1.50 -I20 H361 C36 H362 109.386 1.50 -I20 H361 C36 H363 109.386 1.50 -I20 H362 C36 H363 109.386 1.50 +I20 C2 C1 H11 109.474 1.50 +I20 C2 C1 H12A 109.474 1.50 +I20 C2 C1 H13A 109.474 1.50 +I20 H11 C1 H12A 109.477 1.50 +I20 H11 C1 H13A 109.477 1.50 +I20 H12A C1 H13A 109.477 1.50 +I20 N3 C2 P4 109.278 3.00 +I20 N3 C2 C1 109.851 2.21 +I20 N3 C2 H2 107.962 1.50 +I20 P4 C2 C1 111.429 3.00 +I20 P4 C2 H2 108.573 2.05 +I20 C1 C2 H2 107.420 2.44 +I20 P4 C7 C8 111.429 3.00 +I20 P4 C7 H71 107.633 3.00 +I20 P4 C7 H72 107.633 3.00 +I20 C8 C7 H71 108.613 1.50 +I20 C8 C7 H72 108.613 1.50 +I20 H71 C7 H72 107.630 1.50 +I20 C7 C8 C9 111.876 2.59 +I20 C7 C8 C10 110.797 3.00 +I20 C7 C8 H8 108.195 2.56 +I20 C9 C8 C10 109.159 1.50 +I20 C9 C8 H8 108.148 1.50 +I20 C10 C8 H8 108.483 1.50 +I20 C8 C9 C11 113.619 2.60 +I20 C8 C9 H91 108.781 1.50 +I20 C8 C9 H92 108.781 1.50 +I20 C11 C9 H91 108.731 1.50 +I20 C11 C9 H92 108.731 1.50 +I20 H91 C9 H92 107.823 1.50 +I20 C8 C10 O33 121.264 2.25 +I20 C8 C10 N34 116.542 2.02 +I20 O33 C10 N34 122.194 1.57 +I20 C9 C11 C16 120.965 1.50 +I20 C9 C11 C12 120.965 1.50 +I20 C16 C11 C12 118.071 1.50 +I20 C11 C12 C13 120.673 1.50 +I20 C11 C12 H12 119.564 1.50 +I20 C13 C12 H12 119.763 1.50 +I20 C12 C13 C14 120.297 1.50 +I20 C12 C13 H13 119.796 1.50 +I20 C14 C13 H13 119.907 1.50 +I20 C15 C14 C13 119.995 1.50 +I20 C15 C14 H14 120.000 1.50 +I20 C13 C14 H14 120.000 1.50 +I20 C16 C15 C14 120.297 1.50 +I20 C16 C15 H15 119.796 1.50 +I20 C14 C15 H15 119.907 1.50 +I20 C11 C16 C15 120.673 1.50 +I20 C11 C16 H16 119.564 1.50 +I20 C15 C16 H16 119.763 1.50 +I20 C28 C27 C32 114.755 3.00 +I20 C28 C27 H271 108.621 1.50 +I20 C28 C27 H272 108.621 1.50 +I20 C32 C27 H271 108.907 1.50 +I20 C32 C27 H272 108.907 1.50 +I20 H271 C27 H272 107.655 1.50 +I20 C28 N29 H291 109.785 3.00 +I20 C28 N29 H292 109.785 3.00 +I20 C28 N29 H293 109.785 3.00 +I20 H291 N29 H292 109.032 3.00 +I20 H291 N29 H293 109.032 3.00 +I20 H292 N29 H293 109.032 3.00 +I20 C32 C30 O31 121.487 1.50 +I20 C32 C30 N3 115.965 2.17 +I20 O31 C30 N3 122.549 1.64 +I20 C27 C32 C30 112.194 3.00 +I20 C27 C32 H321 109.355 1.50 +I20 C27 C32 H322 109.355 1.50 +I20 C30 C32 H321 108.933 1.50 +I20 C30 C32 H322 108.933 1.50 +I20 H321 C32 H322 107.827 1.56 +I20 N34 C35 C37 113.076 2.36 +I20 N34 C35 C36 110.112 1.50 +I20 N34 C35 H35 108.605 1.50 +I20 C37 C35 C36 108.743 1.73 +I20 C37 C35 H35 107.353 1.50 +I20 C36 C35 H35 108.672 2.36 +I20 CD CE NZ 180.000 3.00 +I20 CG CD CE 110.522 1.50 +I20 CG CD N 102.837 1.50 +I20 CG CD HD 109.651 1.50 +I20 CE CD N 110.765 1.90 +I20 CE CD HD 108.013 3.00 +I20 N CD HD 111.694 3.00 +I20 CB CG CD 102.741 1.50 +I20 CB CG HG1 110.891 1.59 +I20 CB CG HG2 110.891 1.59 +I20 CD CG HG1 110.966 1.50 +I20 CD CG HG2 110.966 1.50 +I20 HG1 CG HG2 108.880 2.25 +I20 CG CB CA 104.260 3.00 +I20 CG CB HB1 110.897 1.50 +I20 CG CB HB2 110.897 1.50 +I20 CA CB HB1 110.794 1.50 +I20 CA CB HB2 110.794 1.50 +I20 HB1 CB HB2 108.871 1.50 +I20 CB CA N 102.887 1.50 +I20 CB CA HA1 111.194 1.50 +I20 CB CA HA2 111.194 1.50 +I20 N CA HA1 111.135 1.50 +I20 N CA HA2 111.135 1.50 +I20 HA1 CA HA2 109.021 1.88 +I20 CA N CD 111.373 3.00 +I20 CA N C 125.774 3.00 +I20 CD N C 122.853 3.00 +I20 N C C28 118.129 1.68 +I20 N C O 121.658 1.50 +I20 C28 C O 120.213 3.00 +I20 C C28 N29 108.759 1.50 +I20 C C28 C27 109.545 3.00 +I20 C C28 H28 108.879 1.50 +I20 N29 C28 C27 113.399 3.00 +I20 N29 C28 H28 107.541 1.50 +I20 C27 C28 H28 107.243 2.20 +I20 C30 N3 C2 123.509 3.00 +I20 C30 N3 HN3 118.748 3.00 +I20 C2 N3 HN3 117.743 3.00 +I20 O5 P4 C2 110.433 3.00 +I20 O5 P4 O6 113.079 1.50 +I20 O5 P4 C7 110.792 3.00 +I20 C2 P4 O6 105.303 3.00 +I20 C2 P4 C7 108.679 3.00 +I20 O6 P4 C7 105.303 3.00 +I20 P4 O6 HO6 115.229 3.00 +I20 C10 N34 C35 122.234 2.97 +I20 C10 N34 HN34 118.491 3.00 +I20 C35 N34 HN34 119.275 3.00 +I20 O38 C37 C35 117.360 3.00 +I20 O38 C37 O39 125.281 1.50 +I20 C35 C37 O39 117.360 3.00 +I20 C35 C36 H361 109.599 1.50 +I20 C35 C36 H362 109.599 1.50 +I20 C35 C36 H363 109.599 1.50 +I20 H361 C36 H362 109.365 1.60 +I20 H361 C36 H363 109.365 1.60 +I20 H362 C36 H363 109.365 1.60 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -334,37 +415,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -I20 sp3_sp3_64 H11 C1 C2 N3 180.000 10.0 3 -I20 const_sp2_sp2_9 C13 C14 C15 C16 0.000 5.0 2 -I20 const_sp2_sp2_5 C14 C15 C16 C11 0.000 5.0 2 -I20 sp3_sp3_46 C28 C27 C32 C30 180.000 10.0 3 -I20 sp3_sp3_37 C32 C27 C28 C 180.000 10.0 3 -I20 sp3_sp3_28 C C28 N29 H291 180.000 10.0 3 -I20 sp2_sp3_20 O31 C30 C32 C27 120.000 10.0 6 -I20 sp2_sp2_5 C32 C30 N3 C2 180.000 5.0 2 -I20 sp2_sp3_43 C10 N34 C35 C37 0.000 10.0 6 -I20 sp2_sp3_49 O38 C37 C35 N34 0.000 10.0 6 -I20 sp3_sp3_103 N34 C35 C36 H361 180.000 10.0 3 -I20 sp2_sp3_25 C30 N3 C2 P4 0.000 10.0 6 -I20 sp3_sp3_55 N3 C2 P4 O5 180.000 10.0 3 -I20 sp3_sp3_4 CE CD CG CB -60.000 10.0 3 -I20 sp2_sp3_11 C N CD CE -60.000 10.0 6 -I20 sp3_sp3_10 CA CB CG CD -60.000 10.0 3 -I20 sp3_sp3_19 N CA CB CG 60.000 10.0 3 -I20 sp2_sp3_4 C N CA CB 180.000 10.0 6 -I20 sp2_sp2_1 C28 C N CA 180.000 5.0 2 -I20 sp2_sp3_16 O C C28 N29 180.000 10.0 6 -I20 sp3_sp3_73 HO6 O6 P4 O5 180.000 10.0 3 -I20 sp3_sp3_76 C8 C7 P4 O5 180.000 10.0 3 -I20 sp3_sp3_85 P4 C7 C8 C9 180.000 10.0 3 -I20 sp3_sp3_94 C7 C8 C9 C11 180.000 10.0 3 -I20 sp2_sp3_31 O33 C10 C8 C7 0.000 10.0 6 -I20 sp2_sp3_38 C16 C11 C9 C8 -90.000 10.0 6 -I20 sp2_sp2_9 C8 C10 N34 C35 180.000 5.0 2 -I20 const_sp2_sp2_3 C9 C11 C16 C15 180.000 5.0 2 -I20 const_23 C9 C11 C12 C13 180.000 10.0 2 -I20 const_17 C11 C12 C13 C14 0.000 10.0 2 -I20 const_13 C12 C13 C14 C15 0.000 10.0 2 +I20 sp3_sp3_1 H11 C1 C2 N3 180.000 10.0 3 +I20 const_0 C13 C14 C15 C16 0.000 0.0 1 +I20 const_1 C14 C15 C16 C11 0.000 0.0 1 +I20 sp3_sp3_2 C28 C27 C32 C30 180.000 10.0 3 +I20 sp3_sp3_3 C32 C27 C28 C 180.000 10.0 3 +I20 sp3_sp3_4 C C28 N29 H291 180.000 10.0 3 +I20 sp2_sp3_1 O31 C30 C32 C27 120.000 20.0 6 +I20 sp2_sp2_1 C32 C30 N3 C2 180.000 5.0 2 +I20 sp2_sp3_2 C10 N34 C35 C37 0.000 20.0 6 +I20 sp2_sp3_3 O38 C37 C35 N34 0.000 20.0 6 +I20 sp3_sp3_5 N34 C35 C36 H361 180.000 10.0 3 +I20 sp2_sp3_4 C30 N3 C2 P4 0.000 20.0 6 +I20 sp3_sp3_6 N3 C2 P4 O5 180.000 10.0 3 +I20 sp3_sp3_7 CE CD CG CB -60.000 10.0 3 +I20 sp2_sp3_5 C N CD CE -60.000 20.0 6 +I20 sp3_sp3_8 CA CB CG CD -60.000 10.0 3 +I20 sp3_sp3_9 N CA CB CG 60.000 10.0 3 +I20 sp2_sp3_6 C N CA CB 180.000 20.0 6 +I20 sp2_sp2_2 C28 C N CA 180.000 5.0 2 +I20 sp2_sp3_7 O C C28 N29 180.000 20.0 6 +I20 sp3_sp3_10 HO6 O6 P4 O5 180.000 10.0 3 +I20 sp3_sp3_11 C8 C7 P4 O5 180.000 10.0 3 +I20 sp3_sp3_12 P4 C7 C8 C9 180.000 10.0 3 +I20 sp3_sp3_13 C7 C8 C9 C11 180.000 10.0 3 +I20 sp2_sp3_8 O33 C10 C8 C7 0.000 20.0 6 +I20 sp2_sp3_9 C16 C11 C9 C8 -90.000 20.0 6 +I20 sp2_sp2_3 C8 C10 N34 C35 180.000 5.0 2 +I20 const_2 C9 C11 C16 C15 180.000 0.0 1 +I20 const_3 C9 C11 C12 C13 180.000 0.0 1 +I20 const_4 C11 C12 C13 C14 0.000 0.0 1 +I20 const_5 C12 C13 C14 C15 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -373,76 +455,96 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -I20 chir_1 C2 P4 N3 C1 negative -I20 chir_2 C8 C7 C10 C9 positive -I20 chir_3 C35 N34 C37 C36 positive -I20 chir_4 CD N CE CG positive -I20 chir_5 C28 N29 C C27 positive -I20 chir_6 P4 O6 O5 C2 negative +I20 chir_1 C2 P4 N3 C1 negative +I20 chir_2 C8 C7 C10 C9 positive +I20 chir_3 C35 N34 C37 C36 positive +I20 chir_4 CD N CE CG positive +I20 chir_5 C28 N29 C C27 positive +I20 chir_6 P4 O6 O5 C2 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -I20 plan-1 C11 0.020 -I20 plan-1 C12 0.020 -I20 plan-1 C13 0.020 -I20 plan-1 C14 0.020 -I20 plan-1 C15 0.020 -I20 plan-1 C16 0.020 -I20 plan-1 C9 0.020 -I20 plan-1 H12 0.020 -I20 plan-1 H13 0.020 -I20 plan-1 H14 0.020 -I20 plan-1 H15 0.020 -I20 plan-1 H16 0.020 -I20 plan-2 C10 0.020 -I20 plan-2 C8 0.020 -I20 plan-2 N34 0.020 -I20 plan-2 O33 0.020 -I20 plan-3 C30 0.020 -I20 plan-3 C32 0.020 -I20 plan-3 N3 0.020 -I20 plan-3 O31 0.020 -I20 plan-4 C 0.020 -I20 plan-4 CA 0.020 -I20 plan-4 CD 0.020 -I20 plan-4 N 0.020 -I20 plan-5 C 0.020 -I20 plan-5 C28 0.020 -I20 plan-5 N 0.020 -I20 plan-5 O 0.020 -I20 plan-6 C2 0.020 -I20 plan-6 C30 0.020 -I20 plan-6 HN3 0.020 -I20 plan-6 N3 0.020 -I20 plan-7 C10 0.020 -I20 plan-7 C35 0.020 -I20 plan-7 HN34 0.020 -I20 plan-7 N34 0.020 -I20 plan-8 C35 0.020 -I20 plan-8 C37 0.020 -I20 plan-8 O38 0.020 -I20 plan-8 O39 0.020 +I20 plan-1 C11 0.020 +I20 plan-1 C12 0.020 +I20 plan-1 C13 0.020 +I20 plan-1 C14 0.020 +I20 plan-1 C15 0.020 +I20 plan-1 C16 0.020 +I20 plan-1 C9 0.020 +I20 plan-1 H12 0.020 +I20 plan-1 H13 0.020 +I20 plan-1 H14 0.020 +I20 plan-1 H15 0.020 +I20 plan-1 H16 0.020 +I20 plan-2 C10 0.020 +I20 plan-2 C8 0.020 +I20 plan-2 N34 0.020 +I20 plan-2 O33 0.020 +I20 plan-3 C30 0.020 +I20 plan-3 C32 0.020 +I20 plan-3 N3 0.020 +I20 plan-3 O31 0.020 +I20 plan-4 C 0.020 +I20 plan-4 CA 0.020 +I20 plan-4 CD 0.020 +I20 plan-4 N 0.020 +I20 plan-5 C 0.020 +I20 plan-5 C28 0.020 +I20 plan-5 N 0.020 +I20 plan-5 O 0.020 +I20 plan-6 C2 0.020 +I20 plan-6 C30 0.020 +I20 plan-6 HN3 0.020 +I20 plan-6 N3 0.020 +I20 plan-7 C10 0.020 +I20 plan-7 C35 0.020 +I20 plan-7 HN34 0.020 +I20 plan-7 N34 0.020 +I20 plan-8 C35 0.020 +I20 plan-8 C37 0.020 +I20 plan-8 O38 0.020 +I20 plan-8 O39 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +I20 ring-1 C11 YES +I20 ring-1 C12 YES +I20 ring-1 C13 YES +I20 ring-1 C14 YES +I20 ring-1 C15 YES +I20 ring-1 C16 YES +I20 ring-2 CD NO +I20 ring-2 CG NO +I20 ring-2 CB NO +I20 ring-2 CA NO +I20 ring-2 N NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -I20 SMILES ACDLabs 10.04 N#CC2N(C(=O)C(N)CCC(=O)NC(C)P(=O)(O)CC(C(=O)NC(C(=O)O)C)Cc1ccccc1)CCC2 -I20 SMILES_CANONICAL CACTVS 3.341 C[C@H](NC(=O)[C@H](Cc1ccccc1)C[P@](O)(=O)[C@H](C)NC(=O)CC[C@H](N)C(=O)N2CCC[C@H]2C#N)C(O)=O -I20 SMILES CACTVS 3.341 C[CH](NC(=O)[CH](Cc1ccccc1)C[P](O)(=O)[CH](C)NC(=O)CC[CH](N)C(=O)N2CCC[CH]2C#N)C(O)=O -I20 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)C[P@](=O)([C@H](C)NC(=O)CC[C@@H](C(=O)N2CCCC2C#N)N)O -I20 SMILES "OpenEye OEToolkits" 1.5.0 CC(C(=O)O)NC(=O)C(Cc1ccccc1)CP(=O)(C(C)NC(=O)CCC(C(=O)N2CCCC2C#N)N)O -I20 InChI InChI 1.03 InChI=1S/C25H36N5O7P/c1-16(25(34)35)28-23(32)19(13-18-7-4-3-5-8-18)15-38(36,37)17(2)29-22(31)11-10-21(27)24(33)30-12-6-9-20(30)14-26/h3-5,7-8,16-17,19-21H,6,9-13,15,27H2,1-2H3,(H,28,32)(H,29,31)(H,34,35)(H,36,37)/t16-,17+,19+,20-,21-/m0/s1 -I20 InChIKey InChI 1.03 BNNCRIIZOMKDCO-TYIUSFPZSA-N +I20 SMILES ACDLabs 10.04 "N#CC2N(C(=O)C(N)CCC(=O)NC(C)P(=O)(O)CC(C(=O)NC(C(=O)O)C)Cc1ccccc1)CCC2" +I20 SMILES_CANONICAL CACTVS 3.341 "C[C@H](NC(=O)[C@H](Cc1ccccc1)C[P@](O)(=O)[C@H](C)NC(=O)CC[C@H](N)C(=O)N2CCC[C@H]2C#N)C(O)=O" +I20 SMILES CACTVS 3.341 "C[CH](NC(=O)[CH](Cc1ccccc1)C[P](O)(=O)[CH](C)NC(=O)CC[CH](N)C(=O)N2CCC[CH]2C#N)C(O)=O" +I20 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)C[P@](=O)([C@H](C)NC(=O)CC[C@@H](C(=O)N2CCCC2C#N)N)O" +I20 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(=O)O)NC(=O)C(Cc1ccccc1)CP(=O)(C(C)NC(=O)CCC(C(=O)N2CCCC2C#N)N)O" +I20 InChI InChI 1.03 "InChI=1S/C25H36N5O7P/c1-16(25(34)35)28-23(32)19(13-18-7-4-3-5-8-18)15-38(36,37)17(2)29-22(31)11-10-21(27)24(33)30-12-6-9-20(30)14-26/h3-5,7-8,16-17,19-21H,6,9-13,15,27H2,1-2H3,(H,28,32)(H,29,31)(H,34,35)(H,36,37)/t16-,17+,19+,20-,21-/m0/s1" +I20 InChIKey InChI 1.03 BNNCRIIZOMKDCO-TYIUSFPZSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -I20 acedrg 243 "dictionary generator" -I20 acedrg_database 11 "data source" -I20 rdkit 2017.03.2 "Chemoinformatics tool" -I20 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +I20 acedrg 326 "dictionary generator" +I20 acedrg_database 12 "data source" +I20 rdkit 2023.03.3 "Chemoinformatics tool" +I20 servalcat 0.4.120 'optimization tool' diff --git a/i/I21.cif b/i/I21.cif index 469fe4329..5bcad4c9c 100644 --- a/i/I21.cif +++ b/i/I21.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,169 +7,244 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -I21 I21 2-[(5R)-5-amino-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15-azatricyclo[15.3.1.1~7,11~]docosa-1(21),7(22),8,10,12,14,17,19-octaen-19-yl]benzonitrile NON-POLYMER 68 40 . -# +I21 I21 "2-[(5R)-5-amino-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15-azatricyclo[15.3.1.1~7,11~]docosa-1(21),7(22),8,10,12,14,17,19-octaen-19-yl]benzonitrile" NON-POLYMER 68 40 . + data_comp_I21 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -I21 C3 C CR6 0 29.357 43.554 1.450 -I21 C4 C CR16 0 28.090 44.019 1.092 -I21 C5 C CR6 0 27.225 43.255 0.305 -I21 C6 C CR16 0 27.667 42.007 -0.144 -I21 C7 C CR6 0 28.927 41.510 0.192 -I21 C8 C CR16 0 29.766 42.294 0.979 -I21 C9 C C 0 30.252 44.413 2.297 -I21 C10 C CH2 0 29.371 40.166 -0.312 -I21 O3 O O2 0 29.966 39.385 0.763 -I21 N2 N N 0 31.166 43.721 3.080 -I21 C11 C C 0 32.057 44.231 3.967 -I21 C12 C CT 0 31.326 37.621 1.577 -I21 C13 C C1 0 33.116 43.442 4.431 -I21 C27 C C1 0 33.327 42.156 4.138 -I21 N3 N NT3 1 30.727 38.079 2.868 -I21 C14 C CH2 0 32.809 38.039 1.371 -I21 C15 C CR6 0 33.370 41.527 2.810 -I21 C16 C CR16 0 33.097 40.165 2.693 -I21 C17 C CR6 0 33.105 39.518 1.461 -I21 C18 C CR16 0 33.416 40.260 0.326 -I21 C19 C CR16 0 33.693 41.615 0.420 -I21 C20 C CR16 0 33.671 42.243 1.654 -I21 C21 C CR16 0 30.647 47.147 5.922 -I21 C22 C CR16 0 30.803 45.879 5.381 -I21 C23 C CR6 0 31.887 45.591 4.547 -I21 C24 C CR16 0 32.808 46.607 4.276 -I21 C25 C CR16 0 32.643 47.871 4.823 -I21 C26 C CR16 0 31.565 48.139 5.644 -I21 C29 C C 0 30.477 38.188 0.444 -I21 C30 C CH3 0 31.269 36.091 1.565 -I21 O1 O O 0 30.137 45.649 2.234 -I21 O2 O O 0 30.298 37.624 -0.609 -I21 C31 C CR16 0 25.627 44.031 -1.421 -I21 C32 C CR16 0 24.395 44.512 -1.846 -I21 C33 C CR16 0 23.386 44.742 -0.929 -I21 C34 C CR16 0 23.600 44.492 0.417 -I21 C35 C CR6 0 24.842 44.006 0.848 -I21 C36 C CR6 0 25.883 43.765 -0.073 -I21 C37 C CSP 0 25.006 43.765 2.261 -I21 N1 N NSP 0 25.126 43.601 3.393 -I21 H4 H H 0 27.800 44.863 1.397 -I21 H6 H H 0 27.094 41.485 -0.682 -I21 H8 H H 0 30.621 41.965 1.205 -I21 H101 H H 0 30.027 40.286 -1.030 -I21 H102 H H 0 28.603 39.680 -0.679 -I21 H13 H H 0 33.738 43.855 5.002 -I21 H27 H H 0 33.467 41.578 4.872 -I21 HN31 H H 0 31.289 37.894 3.561 -I21 HN32 H H 0 29.933 37.657 3.021 -I21 H35 H H 0 30.570 38.977 2.855 -I21 H141 H H 0 33.098 37.714 0.489 -I21 H142 H H 0 33.354 37.573 2.045 -I21 H16 H H 0 32.887 39.671 3.469 -I21 H18 H H 0 33.434 39.836 -0.517 -I21 H19 H H 0 33.899 42.110 -0.358 -I21 H20 H H 0 33.859 43.164 1.711 -I21 H21 H H 0 29.911 47.330 6.483 -I21 H22 H H 0 30.173 45.208 5.576 -I21 H24 H H 0 33.545 46.432 3.718 -I21 H25 H H 0 33.269 48.550 4.633 -I21 H26 H H 0 31.456 49.001 6.014 -I21 H301 H H 0 31.719 35.744 2.355 -I21 H302 H H 0 31.713 35.757 0.766 -I21 H303 H H 0 30.341 35.800 1.566 -I21 H31 H H 0 26.312 43.877 -2.059 -I21 H32 H H 0 24.248 44.683 -2.762 -I21 H33 H H 0 22.550 45.069 -1.220 -I21 H34 H H 0 22.909 44.650 1.037 +I21 C3 C3 C CR6 0 29.317 43.533 1.581 +I21 C4 C4 C CR16 0 28.123 44.064 1.086 +I21 C5 C5 C CR6 0 27.185 43.290 0.395 +I21 C6 C6 C CR16 0 27.568 41.981 0.078 +I21 C7 C7 C CR6 0 28.747 41.413 0.542 +I21 C8 C8 C CR16 0 29.625 42.208 1.265 +I21 C9 C9 C C 0 30.263 44.413 2.353 +I21 C10 C10 C CH2 0 29.049 39.981 0.186 +I21 O3 O3 O O 0 30.002 39.294 1.059 +I21 N2 N2 N N20 0 31.233 43.819 3.141 +I21 C11 C11 C C 0 32.172 44.265 4.029 +I21 C12 C12 C CT 0 31.503 37.556 1.667 +I21 C13 C13 C C1 0 33.272 43.396 4.453 +I21 C27 C27 C C1 0 33.635 42.210 3.945 +I21 N3 N3 N NT3 1 31.042 37.938 3.047 +I21 C14 C14 C CH2 0 32.910 38.127 1.263 +I21 C15 C15 C CR6 0 33.450 41.666 2.589 +I21 C16 C16 C CR16 0 33.288 40.285 2.511 +I21 C17 C17 C CR6 0 33.068 39.631 1.303 +I21 C18 C18 C CR16 0 33.014 40.400 0.140 +I21 C19 C19 C CR16 0 33.159 41.773 0.195 +I21 C20 C20 C CR16 0 33.358 42.400 1.408 +I21 C21 C21 C CR16 0 30.555 47.026 6.067 +I21 C22 C22 C CR16 0 30.734 45.867 5.330 +I21 C23 C23 C CR6 0 31.977 45.544 4.787 +I21 C24 C24 C CR16 0 33.056 46.363 5.123 +I21 C25 C25 C CR16 0 32.870 47.522 5.859 +I21 C26 C26 C CR16 0 31.623 47.847 6.336 +I21 C29 C29 C C 0 30.460 38.087 0.681 +I21 C30 C30 C CH3 0 31.554 36.004 1.615 +I21 O1 O1 O O 0 30.131 45.642 2.305 +I21 O2 O2 O O 0 30.117 37.510 -0.313 +I21 C31 C31 C CR16 0 25.486 43.551 -1.426 +I21 C32 C32 C CR16 0 24.312 44.056 -1.961 +I21 C33 C33 C CR16 0 23.493 44.861 -1.199 +I21 C34 C34 C CR16 0 23.852 45.178 0.092 +I21 C35 C35 C CR6 0 25.043 44.685 0.631 +I21 C36 C36 C CR6 0 25.918 43.887 -0.139 +I21 C37 C37 C CSP 0 25.330 45.063 1.990 +I21 N1 N1 N NSP 0 25.558 45.365 3.068 +I21 H4 H4 H H 0 27.907 44.958 1.293 +I21 H6 H6 H H 0 26.971 41.434 -0.403 +I21 H8 H8 H H 0 30.436 41.835 1.568 +I21 H101 H101 H H 0 29.390 39.953 -0.734 +I21 H102 H102 H H 0 28.215 39.462 0.189 +I21 H13 H13 H H 0 33.776 43.694 5.187 +I21 H27 H27 H H 0 34.093 41.641 4.546 +I21 HN31 HN31 H H 0 31.656 37.718 3.691 +I21 HN32 HN32 H H 0 30.249 37.535 3.267 +I21 H2 H2 H H 0 30.892 38.835 3.105 +I21 H141 H141 H H 0 33.582 37.743 1.860 +I21 H142 H142 H H 0 33.119 37.819 0.360 +I21 H16 H16 H H 0 33.323 39.775 3.304 +I21 H18 H18 H H 0 32.871 39.977 -0.692 +I21 H19 H19 H H 0 33.117 42.284 -0.599 +I21 H20 H20 H H 0 33.464 43.335 1.437 +I21 H21 H21 H H 0 29.699 47.247 6.394 +I21 H22 H22 H H 0 29.991 45.319 5.143 +I21 H24 H24 H H 0 33.914 46.165 4.789 +I21 H25 H25 H H 0 33.604 48.084 6.041 +I21 H26 H26 H H 0 31.501 48.632 6.846 +I21 H301 H301 H H 0 32.199 35.676 2.265 +I21 H302 H302 H H 0 31.816 35.711 0.724 +I21 H303 H303 H H 0 30.675 35.645 1.825 +I21 H31 H31 H H 0 26.043 43.016 -1.975 +I21 H32 H32 H H 0 24.068 43.839 -2.845 +I21 H33 H33 H H 0 22.687 45.196 -1.561 +I21 H34 H34 H H 0 23.291 45.728 0.613 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +I21 C3 C[6a](C[6a]C[6a]H)2(CNO){1|C<4>,2|C<3>} +I21 C4 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +I21 C5 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<2>,1|C<4>,1|H<1>,4|C<3>} +I21 C6 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +I21 C7 C[6a](C[6a]C[6a]H)2(CHHO){3|C<3>} +I21 C8 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +I21 C9 C(C[6a]C[6a]2)(NC)(O) +I21 C10 C(C[6a]C[6a]2)(OC)(H)2 +I21 O3 O(CC[6a]HH)(CCO) +I21 N2 N(CC[6a]C)(CC[6a]O) +I21 C11 C(C[6a]C[6a]2)(CCH)(NC) +I21 C12 C(CC[6a]HH)(CH3)(NH3)(COO) +I21 C13 C(CC[6a]H)(CC[6a]N)(H) +I21 C27 C(C[6a]C[6a]2)(CCH)(H) +I21 N3 N(CC3)(H)3 +I21 C14 C(C[6a]C[6a]2)(CCCN)(H)2 +I21 C15 C[6a](C[6a]C[6a]H)2(CCH){1|C<3>,1|C<4>,1|H<1>} +I21 C16 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +I21 C17 C[6a](C[6a]C[6a]H)2(CCHH){1|H<1>,2|C<3>} +I21 C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +I21 C19 C[6a](C[6a]C[6a]H)2(H){1|C<4>,2|C<3>} +I21 C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +I21 C21 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +I21 C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +I21 C23 C[6a](C[6a]C[6a]H)2(CCN){1|C<3>,2|H<1>} +I21 C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +I21 C25 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +I21 C26 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +I21 C29 C(CCCN)(OC)(O) +I21 C30 C(CCCN)(H)3 +I21 O1 O(CC[6a]N) +I21 O2 O(CCO) +I21 C31 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +I21 C32 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +I21 C33 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +I21 C34 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +I21 C35 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CN){2|H<1>,3|C<3>} +I21 C36 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){3|C<3>,4|H<1>} +I21 C37 C(C[6a]C[6a]2)(N) +I21 N1 N(CC[6a]) +I21 H4 H(C[6a]C[6a]2) +I21 H6 H(C[6a]C[6a]2) +I21 H8 H(C[6a]C[6a]2) +I21 H101 H(CC[6a]HO) +I21 H102 H(CC[6a]HO) +I21 H13 H(CCC) +I21 H27 H(CC[6a]C) +I21 HN31 H(NCHH) +I21 HN32 H(NCHH) +I21 H2 H(NCHH) +I21 H141 H(CC[6a]CH) +I21 H142 H(CC[6a]CH) +I21 H16 H(C[6a]C[6a]2) +I21 H18 H(C[6a]C[6a]2) +I21 H19 H(C[6a]C[6a]2) +I21 H20 H(C[6a]C[6a]2) +I21 H21 H(C[6a]C[6a]2) +I21 H22 H(C[6a]C[6a]2) +I21 H24 H(C[6a]C[6a]2) +I21 H25 H(C[6a]C[6a]2) +I21 H26 H(C[6a]C[6a]2) +I21 H301 H(CCHH) +I21 H302 H(CCHH) +I21 H303 H(CCHH) +I21 H31 H(C[6a]C[6a]2) +I21 H32 H(C[6a]C[6a]2) +I21 H33 H(C[6a]C[6a]2) +I21 H34 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -I21 C32 C33 SINGLE y 1.380 0.0100 1.380 0.0100 -I21 C31 C32 DOUBLE y 1.386 0.0100 1.386 0.0100 -I21 C33 C34 DOUBLE y 1.382 0.0100 1.382 0.0100 -I21 C31 C36 SINGLE y 1.393 0.0100 1.393 0.0100 -I21 C34 C35 SINGLE y 1.398 0.0100 1.398 0.0100 -I21 C35 C36 DOUBLE y 1.405 0.0100 1.405 0.0100 -I21 C5 C36 SINGLE n 1.484 0.0100 1.484 0.0100 -I21 C18 C19 DOUBLE y 1.383 0.0105 1.383 0.0105 -I21 C19 C20 SINGLE y 1.382 0.0100 1.382 0.0100 -I21 C35 C37 SINGLE n 1.442 0.0100 1.442 0.0100 -I21 C5 C6 SINGLE y 1.395 0.0100 1.395 0.0100 -I21 C4 C5 DOUBLE y 1.393 0.0110 1.393 0.0110 -I21 C17 C18 SINGLE y 1.385 0.0110 1.385 0.0110 -I21 C6 C7 DOUBLE y 1.391 0.0100 1.391 0.0100 -I21 C15 C20 DOUBLE y 1.388 0.0122 1.388 0.0122 -I21 C3 C4 SINGLE y 1.391 0.0100 1.391 0.0100 -I21 C29 O2 DOUBLE n 1.203 0.0150 1.203 0.0150 -I21 C7 C10 SINGLE n 1.501 0.0100 1.501 0.0100 -I21 C10 O3 SINGLE n 1.451 0.0125 1.451 0.0125 -I21 C7 C8 SINGLE y 1.387 0.0100 1.387 0.0100 -I21 C3 C8 DOUBLE y 1.393 0.0132 1.393 0.0132 -I21 C3 C9 SINGLE n 1.497 0.0100 1.497 0.0100 -I21 C37 N1 TRIPLE n 1.149 0.0200 1.149 0.0200 -I21 C14 C17 SINGLE n 1.510 0.0100 1.510 0.0100 -I21 C16 C17 DOUBLE y 1.388 0.0100 1.388 0.0100 -I21 O3 C29 SINGLE n 1.335 0.0105 1.335 0.0105 -I21 C12 C29 SINGLE n 1.519 0.0104 1.519 0.0104 -I21 C9 O1 DOUBLE n 1.239 0.0163 1.239 0.0163 -I21 C15 C16 SINGLE y 1.390 0.0111 1.390 0.0111 -I21 C27 C15 SINGLE n 1.468 0.0100 1.468 0.0100 -I21 C12 C14 SINGLE n 1.551 0.0102 1.551 0.0102 -I21 C9 N2 SINGLE n 1.366 0.0194 1.366 0.0194 -I21 C12 C30 SINGLE n 1.529 0.0127 1.529 0.0127 -I21 C12 N3 SINGLE n 1.487 0.0147 1.487 0.0147 -I21 C13 C27 DOUBLE n 1.332 0.0116 1.332 0.0116 -I21 N2 C11 DOUBLE n 1.328 0.0200 1.328 0.0200 -I21 C11 C13 SINGLE n 1.382 0.0200 1.382 0.0200 -I21 C11 C23 SINGLE n 1.486 0.0118 1.486 0.0118 -I21 C23 C24 DOUBLE y 1.394 0.0100 1.394 0.0100 -I21 C24 C25 SINGLE y 1.384 0.0100 1.384 0.0100 -I21 C22 C23 SINGLE y 1.394 0.0100 1.394 0.0100 -I21 C21 C22 DOUBLE y 1.384 0.0100 1.384 0.0100 -I21 C25 C26 DOUBLE y 1.376 0.0114 1.376 0.0114 -I21 C21 C26 SINGLE y 1.376 0.0114 1.376 0.0114 -I21 C4 H4 SINGLE n 1.082 0.0130 0.943 0.0197 -I21 C6 H6 SINGLE n 1.082 0.0130 0.944 0.0200 -I21 C8 H8 SINGLE n 1.082 0.0130 0.944 0.0147 -I21 C10 H101 SINGLE n 1.089 0.0100 0.980 0.0157 -I21 C10 H102 SINGLE n 1.089 0.0100 0.980 0.0157 -I21 C13 H13 SINGLE n 1.082 0.0130 0.940 0.0178 -I21 C27 H27 SINGLE n 1.082 0.0130 0.945 0.0200 -I21 N3 HN31 SINGLE n 1.036 0.0160 0.911 0.0200 -I21 N3 HN32 SINGLE n 1.036 0.0160 0.911 0.0200 -I21 N3 H35 SINGLE n 1.036 0.0160 0.911 0.0200 -I21 C14 H141 SINGLE n 1.089 0.0100 0.984 0.0100 -I21 C14 H142 SINGLE n 1.089 0.0100 0.984 0.0100 -I21 C16 H16 SINGLE n 1.082 0.0130 0.944 0.0147 -I21 C18 H18 SINGLE n 1.082 0.0130 0.944 0.0174 -I21 C19 H19 SINGLE n 1.082 0.0130 0.945 0.0184 -I21 C20 H20 SINGLE n 1.082 0.0130 0.941 0.0168 -I21 C21 H21 SINGLE n 1.082 0.0130 0.943 0.0180 -I21 C22 H22 SINGLE n 1.082 0.0130 0.941 0.0168 -I21 C24 H24 SINGLE n 1.082 0.0130 0.941 0.0168 -I21 C25 H25 SINGLE n 1.082 0.0130 0.943 0.0180 -I21 C26 H26 SINGLE n 1.082 0.0130 0.944 0.0161 -I21 C30 H301 SINGLE n 1.089 0.0100 0.973 0.0141 -I21 C30 H302 SINGLE n 1.089 0.0100 0.973 0.0141 -I21 C30 H303 SINGLE n 1.089 0.0100 0.973 0.0141 -I21 C31 H31 SINGLE n 1.082 0.0130 0.949 0.0126 -I21 C32 H32 SINGLE n 1.082 0.0130 0.943 0.0180 -I21 C33 H33 SINGLE n 1.082 0.0130 0.944 0.0150 -I21 C34 H34 SINGLE n 1.082 0.0130 0.941 0.0168 +I21 C32 C33 SINGLE y 1.381 0.0100 1.381 0.0100 +I21 C31 C32 DOUBLE y 1.386 0.0100 1.386 0.0100 +I21 C33 C34 DOUBLE y 1.379 0.0105 1.379 0.0105 +I21 C31 C36 SINGLE y 1.392 0.0100 1.392 0.0100 +I21 C34 C35 SINGLE y 1.397 0.0100 1.397 0.0100 +I21 C35 C36 DOUBLE y 1.404 0.0100 1.404 0.0100 +I21 C5 C36 SINGLE n 1.485 0.0100 1.485 0.0100 +I21 C18 C19 DOUBLE y 1.383 0.0130 1.383 0.0130 +I21 C19 C20 SINGLE y 1.381 0.0118 1.381 0.0118 +I21 C35 C37 SINGLE n 1.438 0.0106 1.438 0.0106 +I21 C5 C6 SINGLE y 1.396 0.0100 1.396 0.0100 +I21 C4 C5 DOUBLE y 1.385 0.0200 1.385 0.0200 +I21 C17 C18 SINGLE y 1.394 0.0100 1.394 0.0100 +I21 C6 C7 DOUBLE y 1.389 0.0149 1.389 0.0149 +I21 C15 C20 DOUBLE y 1.391 0.0106 1.391 0.0106 +I21 C3 C4 SINGLE y 1.393 0.0100 1.393 0.0100 +I21 C29 O2 DOUBLE n 1.195 0.0100 1.195 0.0100 +I21 C7 C10 SINGLE n 1.501 0.0104 1.501 0.0104 +I21 C10 O3 SINGLE n 1.453 0.0145 1.453 0.0145 +I21 C7 C8 SINGLE y 1.385 0.0100 1.385 0.0100 +I21 C3 C8 DOUBLE y 1.393 0.0100 1.393 0.0100 +I21 C3 C9 SINGLE n 1.495 0.0100 1.495 0.0100 +I21 C37 N1 TRIPLE n 1.143 0.0104 1.143 0.0104 +I21 C14 C17 SINGLE n 1.507 0.0109 1.507 0.0109 +I21 C16 C17 DOUBLE y 1.391 0.0100 1.391 0.0100 +I21 O3 C29 SINGLE n 1.336 0.0104 1.336 0.0104 +I21 C12 C29 SINGLE n 1.518 0.0118 1.518 0.0118 +I21 C9 O1 DOUBLE n 1.234 0.0133 1.234 0.0133 +I21 C15 C16 SINGLE y 1.392 0.0100 1.392 0.0100 +I21 C27 C15 SINGLE n 1.467 0.0100 1.467 0.0100 +I21 C12 C14 SINGLE n 1.549 0.0149 1.549 0.0149 +I21 C9 N2 SINGLE n 1.363 0.0175 1.363 0.0175 +I21 C12 C30 SINGLE n 1.525 0.0190 1.525 0.0190 +I21 C12 N3 SINGLE n 1.498 0.0100 1.498 0.0100 +I21 C13 C27 DOUBLE n 1.334 0.0100 1.334 0.0100 +I21 N2 C11 DOUBLE n 1.331 0.0200 1.331 0.0200 +I21 C11 C13 SINGLE n 1.454 0.0100 1.454 0.0100 +I21 C11 C23 SINGLE n 1.489 0.0100 1.489 0.0100 +I21 C23 C24 DOUBLE y 1.391 0.0101 1.391 0.0101 +I21 C24 C25 SINGLE y 1.385 0.0100 1.385 0.0100 +I21 C22 C23 SINGLE y 1.391 0.0101 1.391 0.0101 +I21 C21 C22 DOUBLE y 1.385 0.0100 1.385 0.0100 +I21 C25 C26 DOUBLE y 1.376 0.0130 1.376 0.0130 +I21 C21 C26 SINGLE y 1.376 0.0130 1.376 0.0130 +I21 C4 H4 SINGLE n 1.085 0.0150 0.947 0.0200 +I21 C6 H6 SINGLE n 1.085 0.0150 0.943 0.0173 +I21 C8 H8 SINGLE n 1.085 0.0150 0.944 0.0149 +I21 C10 H101 SINGLE n 1.092 0.0100 0.981 0.0187 +I21 C10 H102 SINGLE n 1.092 0.0100 0.981 0.0187 +I21 C13 H13 SINGLE n 1.085 0.0150 0.939 0.0100 +I21 C27 H27 SINGLE n 1.085 0.0150 0.944 0.0200 +I21 N3 HN31 SINGLE n 1.018 0.0520 0.913 0.0200 +I21 N3 HN32 SINGLE n 1.018 0.0520 0.913 0.0200 +I21 N3 H2 SINGLE n 1.018 0.0520 0.913 0.0200 +I21 C14 H141 SINGLE n 1.092 0.0100 0.976 0.0100 +I21 C14 H142 SINGLE n 1.092 0.0100 0.976 0.0100 +I21 C16 H16 SINGLE n 1.085 0.0150 0.944 0.0149 +I21 C18 H18 SINGLE n 1.085 0.0150 0.944 0.0143 +I21 C19 H19 SINGLE n 1.085 0.0150 0.945 0.0197 +I21 C20 H20 SINGLE n 1.085 0.0150 0.942 0.0169 +I21 C21 H21 SINGLE n 1.085 0.0150 0.943 0.0175 +I21 C22 H22 SINGLE n 1.085 0.0150 0.942 0.0169 +I21 C24 H24 SINGLE n 1.085 0.0150 0.942 0.0169 +I21 C25 H25 SINGLE n 1.085 0.0150 0.943 0.0175 +I21 C26 H26 SINGLE n 1.085 0.0150 0.944 0.0170 +I21 C30 H301 SINGLE n 1.092 0.0100 0.972 0.0176 +I21 C30 H302 SINGLE n 1.092 0.0100 0.972 0.0176 +I21 C30 H303 SINGLE n 1.092 0.0100 0.972 0.0176 +I21 C31 H31 SINGLE n 1.085 0.0150 0.948 0.0146 +I21 C32 H32 SINGLE n 1.085 0.0150 0.943 0.0175 +I21 C33 H33 SINGLE n 1.085 0.0150 0.945 0.0183 +I21 C34 H34 SINGLE n 1.085 0.0150 0.943 0.0163 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -178,126 +252,127 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -I21 C4 C3 C8 119.141 1.50 -I21 C4 C3 C9 120.430 1.83 -I21 C8 C3 C9 120.430 1.83 -I21 C5 C4 C3 121.300 1.50 -I21 C5 C4 H4 119.131 1.50 -I21 C3 C4 H4 119.569 1.50 -I21 C36 C5 C6 120.896 1.50 -I21 C36 C5 C4 120.896 1.50 -I21 C6 C5 C4 118.209 1.50 -I21 C5 C6 C7 121.557 1.50 -I21 C5 C6 H6 119.183 1.50 -I21 C7 C6 H6 119.268 1.50 -I21 C6 C7 C10 120.720 1.50 -I21 C6 C7 C8 118.690 1.50 -I21 C10 C7 C8 120.590 1.77 -I21 C7 C8 C3 121.097 1.50 -I21 C7 C8 H8 119.374 1.50 -I21 C3 C8 H8 119.529 1.50 -I21 C3 C9 O1 119.906 1.50 -I21 C3 C9 N2 114.522 1.58 -I21 O1 C9 N2 125.573 2.21 -I21 C7 C10 O3 109.415 1.68 -I21 C7 C10 H101 109.785 1.50 -I21 C7 C10 H102 109.785 1.50 -I21 O3 C10 H101 109.544 1.53 -I21 O3 C10 H102 109.544 1.53 -I21 H101 C10 H102 108.275 1.50 -I21 C10 O3 C29 116.243 1.50 -I21 C9 N2 C11 122.431 1.99 -I21 N2 C11 C13 119.854 3.00 -I21 N2 C11 C23 119.838 3.00 -I21 C13 C11 C23 120.308 1.50 -I21 C29 C12 C14 108.874 2.61 -I21 C29 C12 C30 110.383 1.50 -I21 C29 C12 N3 106.788 1.50 -I21 C14 C12 C30 110.041 2.08 -I21 C14 C12 N3 112.810 3.00 -I21 C30 C12 N3 108.258 1.50 -I21 C27 C13 C11 124.537 1.50 -I21 C27 C13 H13 117.753 1.50 -I21 C11 C13 H13 117.710 1.50 -I21 C15 C27 C13 126.797 1.50 -I21 C15 C27 H27 116.394 1.50 -I21 C13 C27 H27 116.809 1.50 -I21 C12 N3 HN31 110.627 1.92 -I21 C12 N3 HN32 110.627 1.92 -I21 C12 N3 H35 110.627 1.92 -I21 HN31 N3 HN32 108.826 2.42 -I21 HN31 N3 H35 108.826 2.42 -I21 HN32 N3 H35 108.826 2.42 -I21 C17 C14 C12 114.819 1.50 -I21 C17 C14 H141 108.531 1.50 -I21 C17 C14 H142 108.531 1.50 -I21 C12 C14 H141 108.353 1.50 -I21 C12 C14 H142 108.353 1.50 -I21 H141 C14 H142 107.404 1.50 -I21 C20 C15 C16 118.548 1.50 -I21 C20 C15 C27 121.053 2.00 -I21 C16 C15 C27 120.398 1.79 -I21 C17 C16 C15 121.240 1.50 -I21 C17 C16 H16 119.366 1.50 -I21 C15 C16 H16 119.394 1.50 -I21 C18 C17 C14 121.122 1.50 -I21 C18 C17 C16 118.205 1.50 -I21 C14 C17 C16 120.672 1.50 -I21 C19 C18 C17 120.655 1.50 -I21 C19 C18 H18 119.770 1.50 -I21 C17 C18 H18 119.575 1.50 -I21 C18 C19 C20 120.256 1.50 -I21 C18 C19 H19 119.872 1.50 -I21 C20 C19 H19 119.872 1.50 -I21 C19 C20 C15 121.095 1.50 -I21 C19 C20 H20 119.569 1.50 -I21 C15 C20 H20 119.336 1.50 -I21 C22 C21 C26 120.211 1.50 -I21 C22 C21 H21 119.849 1.50 -I21 C26 C21 H21 119.940 1.50 -I21 C23 C22 C21 120.565 1.50 -I21 C23 C22 H22 119.729 1.50 -I21 C21 C22 H22 119.706 1.50 -I21 C11 C23 C24 120.739 1.50 -I21 C11 C23 C22 120.739 1.50 -I21 C24 C23 C22 118.521 1.50 -I21 C23 C24 C25 120.565 1.50 -I21 C23 C24 H24 119.729 1.50 -I21 C25 C24 H24 119.706 1.50 -I21 C24 C25 C26 120.211 1.50 -I21 C24 C25 H25 119.849 1.50 -I21 C26 C25 H25 119.940 1.50 -I21 C25 C26 C21 119.928 1.50 -I21 C25 C26 H26 120.036 1.50 -I21 C21 C26 H26 120.036 1.50 -I21 O2 C29 O3 124.438 1.73 -I21 O2 C29 C12 124.507 1.50 -I21 O3 C29 C12 111.054 1.50 -I21 C12 C30 H301 109.366 1.50 -I21 C12 C30 H302 109.366 1.50 -I21 C12 C30 H303 109.366 1.50 -I21 H301 C30 H302 109.412 1.50 -I21 H301 C30 H303 109.412 1.50 -I21 H302 C30 H303 109.412 1.50 -I21 C32 C31 C36 121.306 1.50 -I21 C32 C31 H31 119.534 1.50 -I21 C36 C31 H31 119.160 1.50 -I21 C33 C32 C31 120.070 1.50 -I21 C33 C32 H32 120.017 1.50 -I21 C31 C32 H32 119.913 1.50 -I21 C32 C33 C34 120.016 1.50 -I21 C32 C33 H33 120.037 1.50 -I21 C34 C33 H33 119.946 1.50 -I21 C33 C34 C35 119.676 1.50 -I21 C33 C34 H34 119.914 1.50 -I21 C35 C34 H34 120.409 1.50 -I21 C34 C35 C36 121.094 1.50 -I21 C34 C35 C37 117.760 1.50 -I21 C36 C35 C37 121.146 1.50 -I21 C31 C36 C35 117.837 1.50 -I21 C31 C36 C5 119.277 1.50 -I21 C35 C36 C5 122.887 1.76 -I21 C35 C37 N1 177.968 1.50 +I21 C4 C3 C8 118.943 1.50 +I21 C4 C3 C9 120.612 3.00 +I21 C8 C3 C9 120.444 3.00 +I21 C5 C4 C3 121.586 1.74 +I21 C5 C4 H4 119.252 1.50 +I21 C3 C4 H4 119.162 1.50 +I21 C36 C5 C6 120.987 1.50 +I21 C36 C5 C4 120.987 1.50 +I21 C6 C5 C4 118.026 1.50 +I21 C5 C6 C7 121.681 1.50 +I21 C5 C6 H6 119.196 1.50 +I21 C7 C6 H6 119.123 1.50 +I21 C6 C7 C10 120.513 1.50 +I21 C6 C7 C8 118.640 1.50 +I21 C10 C7 C8 120.847 2.46 +I21 C7 C8 C3 121.123 1.50 +I21 C7 C8 H8 119.315 1.50 +I21 C3 C8 H8 119.562 1.50 +I21 C3 C9 O1 120.546 2.71 +I21 C3 C9 N2 115.742 3.00 +I21 O1 C9 N2 123.692 3.00 +I21 C7 C10 O3 109.553 3.00 +I21 C7 C10 H101 109.837 1.50 +I21 C7 C10 H102 109.837 1.50 +I21 O3 C10 H101 109.516 2.13 +I21 O3 C10 H102 109.516 2.13 +I21 H101 C10 H102 108.266 2.50 +I21 C10 O3 C29 115.921 1.50 +I21 C9 N2 C11 121.997 3.00 +I21 N2 C11 C13 122.806 3.00 +I21 N2 C11 C23 116.385 3.00 +I21 C13 C11 C23 120.809 2.75 +I21 C29 C12 C14 107.957 3.00 +I21 C29 C12 C30 110.399 1.50 +I21 C29 C12 N3 106.959 1.50 +I21 C14 C12 C30 110.085 2.98 +I21 C14 C12 N3 113.399 3.00 +I21 C30 C12 N3 108.099 1.50 +I21 C27 C13 C11 124.855 1.50 +I21 C27 C13 H13 117.766 1.50 +I21 C11 C13 H13 117.379 1.50 +I21 C15 C27 C13 126.657 1.50 +I21 C15 C27 H27 116.419 1.50 +I21 C13 C27 H27 116.924 1.50 +I21 C12 N3 HN31 111.093 3.00 +I21 C12 N3 HN32 111.093 3.00 +I21 C12 N3 H2 111.093 3.00 +I21 HN31 N3 HN32 108.800 3.00 +I21 HN31 N3 H2 108.800 3.00 +I21 HN32 N3 H2 108.800 3.00 +I21 C17 C14 C12 114.764 1.50 +I21 C17 C14 H141 108.656 2.69 +I21 C17 C14 H142 108.656 2.69 +I21 C12 C14 H141 108.270 1.77 +I21 C12 C14 H142 108.270 1.77 +I21 H141 C14 H142 107.436 1.50 +I21 C20 C15 C16 118.309 1.50 +I21 C20 C15 C27 121.112 3.00 +I21 C16 C15 C27 120.578 3.00 +I21 C17 C16 C15 121.384 1.50 +I21 C17 C16 H16 119.254 1.50 +I21 C15 C16 H16 119.363 1.50 +I21 C18 C17 C14 121.151 1.89 +I21 C18 C17 C16 118.139 1.50 +I21 C14 C17 C16 120.709 2.28 +I21 C19 C18 C17 120.761 1.50 +I21 C19 C18 H18 119.719 1.50 +I21 C17 C18 H18 119.520 1.50 +I21 C18 C19 C20 120.309 1.50 +I21 C18 C19 H19 119.845 1.50 +I21 C20 C19 H19 119.845 1.50 +I21 C19 C20 C15 121.097 1.50 +I21 C19 C20 H20 119.578 1.50 +I21 C15 C20 H20 119.325 1.50 +I21 C22 C21 C26 120.233 1.50 +I21 C22 C21 H21 119.829 1.50 +I21 C26 C21 H21 119.939 1.50 +I21 C23 C22 C21 120.538 1.50 +I21 C23 C22 H22 119.726 1.50 +I21 C21 C22 H22 119.737 1.50 +I21 C11 C23 C24 120.733 1.50 +I21 C11 C23 C22 120.733 1.50 +I21 C24 C23 C22 118.534 1.50 +I21 C23 C24 C25 120.538 1.50 +I21 C23 C24 H24 119.726 1.50 +I21 C25 C24 H24 119.737 1.50 +I21 C24 C25 C26 120.233 1.50 +I21 C24 C25 H25 119.829 1.50 +I21 C26 C25 H25 119.939 1.50 +I21 C25 C26 C21 119.925 1.50 +I21 C25 C26 H26 120.038 1.50 +I21 C21 C26 H26 120.038 1.50 +I21 O2 C29 O3 124.288 1.50 +I21 O2 C29 C12 124.683 1.50 +I21 O3 C29 C12 111.029 1.50 +I21 C12 C30 H301 109.450 1.50 +I21 C12 C30 H302 109.450 1.50 +I21 C12 C30 H303 109.450 1.50 +I21 H301 C30 H302 109.381 1.55 +I21 H301 C30 H303 109.381 1.55 +I21 H302 C30 H303 109.381 1.55 +I21 C32 C31 C36 121.175 1.50 +I21 C32 C31 H31 119.585 1.50 +I21 C36 C31 H31 119.240 1.50 +I21 C33 C32 C31 120.028 1.50 +I21 C33 C32 H32 120.047 1.50 +I21 C31 C32 H32 119.925 1.50 +I21 C32 C33 C34 119.988 1.50 +I21 C32 C33 H33 120.061 1.50 +I21 C34 C33 H33 119.951 1.50 +I21 C33 C34 C35 119.784 1.50 +I21 C33 C34 H34 120.019 1.50 +I21 C35 C34 H34 120.196 1.50 +I21 C34 C35 C36 120.859 1.50 +I21 C34 C35 C37 118.011 1.50 +I21 C36 C35 C37 121.130 1.50 +I21 C31 C36 C35 118.165 1.50 +I21 C31 C36 C5 119.313 1.91 +I21 C35 C36 C5 122.521 1.57 +I21 C35 C37 N1 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -308,47 +383,47 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -I21 const_63 C9 C3 C4 C5 180.000 10.0 2 -I21 const_87 C9 C3 C8 C7 180.000 10.0 2 -I21 sp2_sp2_6 C4 C3 C9 O1 0.000 5.0 2 -I21 sp2_sp2_25 N2 C11 C13 C27 0.000 5.0 2 -I21 sp2_sp2_29 N2 C11 C23 C24 0.000 5.0 2 -I21 sp3_sp3_22 C29 C12 N3 HN31 180.000 10.0 3 -I21 sp3_sp3_4 C29 C12 C14 C17 180.000 10.0 3 -I21 sp2_sp3_13 O2 C29 C12 C14 0.000 10.0 6 -I21 sp3_sp3_13 C29 C12 C30 H301 180.000 10.0 3 -I21 sp2_sp2_17 C11 C13 C27 C15 180.000 5.0 2 -I21 sp2_sp2_11 C20 C15 C27 C13 180.000 5.0 2 -I21 sp2_sp3_8 C18 C17 C14 C12 -90.000 10.0 6 -I21 const_91 C27 C15 C16 C17 180.000 10.0 2 -I21 const_sp2_sp2_3 C27 C15 C20 C19 180.000 5.0 2 -I21 const_18 C15 C16 C17 C14 180.000 10.0 2 -I21 const_15 C14 C17 C18 C19 180.000 10.0 2 -I21 const_sp2_sp2_9 C17 C18 C19 C20 0.000 5.0 2 -I21 const_66 C3 C4 C5 C36 180.000 10.0 2 -I21 const_sp2_sp2_5 C18 C19 C20 C15 0.000 5.0 2 -I21 const_21 C26 C21 C22 C23 0.000 10.0 2 -I21 const_93 C22 C21 C26 C25 0.000 10.0 2 -I21 const_26 C21 C22 C23 C11 180.000 10.0 2 -I21 const_31 C11 C23 C24 C25 180.000 10.0 2 -I21 const_33 C23 C24 C25 C26 0.000 10.0 2 -I21 const_37 C24 C25 C26 C21 0.000 10.0 2 -I21 const_71 C36 C5 C6 C7 180.000 10.0 2 -I21 sp2_sp2_1 C31 C36 C5 C6 180.000 5.0 2 -I21 const_41 C36 C31 C32 C33 0.000 10.0 2 -I21 const_81 C32 C31 C36 C35 0.000 10.0 2 -I21 const_45 C31 C32 C33 C34 0.000 10.0 2 -I21 const_49 C32 C33 C34 C35 0.000 10.0 2 -I21 const_54 C33 C34 C35 C37 180.000 10.0 2 -I21 const_59 C37 C35 C36 C31 180.000 10.0 2 -I21 other_tor_1 N1 C37 C35 C34 90.000 10.0 1 -I21 const_74 C5 C6 C7 C10 180.000 10.0 2 -I21 const_79 C10 C7 C8 C3 180.000 10.0 2 -I21 sp2_sp3_2 C6 C7 C10 O3 -90.000 10.0 6 -I21 sp2_sp2_16 O1 C9 N2 C11 0.000 5.0 2 -I21 sp3_sp3_1 C7 C10 O3 C29 180.000 10.0 3 -I21 sp2_sp2_9 O2 C29 O3 C10 180.000 5.0 2 -I21 sp2_sp2_21 C13 C11 N2 C9 180.000 5.0 2 +I21 const_0 C9 C3 C4 C5 180.000 0.0 1 +I21 const_1 C9 C3 C8 C7 180.000 0.0 1 +I21 sp2_sp2_1 C4 C3 C9 O1 0.000 5.0 2 +I21 sp2_sp2_2 N2 C11 C13 C27 0.000 5.0 2 +I21 sp2_sp2_3 N2 C11 C23 C24 0.000 5.0 2 +I21 sp3_sp3_1 C29 C12 N3 HN31 180.000 10.0 3 +I21 sp3_sp3_2 C29 C12 C14 C17 180.000 10.0 3 +I21 sp2_sp3_1 O2 C29 C12 C14 0.000 20.0 6 +I21 sp3_sp3_3 C29 C12 C30 H301 180.000 10.0 3 +I21 sp2_sp2_4 C11 C13 C27 C15 180.000 5.0 2 +I21 sp2_sp2_5 C20 C15 C27 C13 180.000 5.0 2 +I21 sp2_sp3_2 C18 C17 C14 C12 -90.000 20.0 6 +I21 const_2 C27 C15 C16 C17 180.000 0.0 1 +I21 const_3 C27 C15 C20 C19 180.000 0.0 1 +I21 const_4 C15 C16 C17 C14 180.000 0.0 1 +I21 const_5 C14 C17 C18 C19 180.000 0.0 1 +I21 const_6 C17 C18 C19 C20 0.000 0.0 1 +I21 const_7 C3 C4 C5 C36 180.000 0.0 1 +I21 const_8 C18 C19 C20 C15 0.000 0.0 1 +I21 const_9 C26 C21 C22 C23 0.000 0.0 1 +I21 const_10 C22 C21 C26 C25 0.000 0.0 1 +I21 const_11 C21 C22 C23 C11 180.000 0.0 1 +I21 const_12 C11 C23 C24 C25 180.000 0.0 1 +I21 const_13 C23 C24 C25 C26 0.000 0.0 1 +I21 const_14 C24 C25 C26 C21 0.000 0.0 1 +I21 const_15 C36 C5 C6 C7 180.000 0.0 1 +I21 sp2_sp2_6 C31 C36 C5 C6 180.000 5.0 2 +I21 const_16 C36 C31 C32 C33 0.000 0.0 1 +I21 const_17 C32 C31 C36 C35 0.000 0.0 1 +I21 const_18 C31 C32 C33 C34 0.000 0.0 1 +I21 const_19 C32 C33 C34 C35 0.000 0.0 1 +I21 const_20 C33 C34 C35 C37 180.000 0.0 1 +I21 const_21 C37 C35 C36 C31 180.000 0.0 1 +I21 const_22 C5 C6 C7 C10 180.000 0.0 1 +I21 const_23 C10 C7 C8 C3 180.000 0.0 1 +I21 sp2_sp3_3 C6 C7 C10 O3 -90.000 20.0 6 +I21 sp2_sp2_7 O1 C9 N2 C11 0.000 5.0 2 +I21 sp2_sp3_4 C7 C10 O3 C29 180.000 20.0 3 +I21 sp2_sp2_8 O2 C29 O3 C10 180.000 5.0 2 +I21 sp2_sp2_9 C13 C11 N2 C9 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -357,99 +432,132 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -I21 chir_1 C12 N3 C29 C14 negative +I21 chir_1 C12 N3 C29 C14 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -I21 plan-1 C10 0.020 -I21 plan-1 C3 0.020 -I21 plan-1 C36 0.020 -I21 plan-1 C4 0.020 -I21 plan-1 C5 0.020 -I21 plan-1 C6 0.020 -I21 plan-1 C7 0.020 -I21 plan-1 C8 0.020 -I21 plan-1 C9 0.020 -I21 plan-1 H4 0.020 -I21 plan-1 H6 0.020 -I21 plan-1 H8 0.020 -I21 plan-2 C14 0.020 -I21 plan-2 C15 0.020 -I21 plan-2 C16 0.020 -I21 plan-2 C17 0.020 -I21 plan-2 C18 0.020 -I21 plan-2 C19 0.020 -I21 plan-2 C20 0.020 -I21 plan-2 C27 0.020 -I21 plan-2 H16 0.020 -I21 plan-2 H18 0.020 -I21 plan-2 H19 0.020 -I21 plan-2 H20 0.020 -I21 plan-3 C11 0.020 -I21 plan-3 C21 0.020 -I21 plan-3 C22 0.020 -I21 plan-3 C23 0.020 -I21 plan-3 C24 0.020 -I21 plan-3 C25 0.020 -I21 plan-3 C26 0.020 -I21 plan-3 H21 0.020 -I21 plan-3 H22 0.020 -I21 plan-3 H24 0.020 -I21 plan-3 H25 0.020 -I21 plan-3 H26 0.020 -I21 plan-4 C31 0.020 -I21 plan-4 C32 0.020 -I21 plan-4 C33 0.020 -I21 plan-4 C34 0.020 -I21 plan-4 C35 0.020 -I21 plan-4 C36 0.020 -I21 plan-4 C37 0.020 -I21 plan-4 C5 0.020 -I21 plan-4 H31 0.020 -I21 plan-4 H32 0.020 -I21 plan-4 H33 0.020 -I21 plan-4 H34 0.020 -I21 plan-5 C3 0.020 -I21 plan-5 C9 0.020 -I21 plan-5 N2 0.020 -I21 plan-5 O1 0.020 -I21 plan-6 C11 0.020 -I21 plan-6 C13 0.020 -I21 plan-6 C23 0.020 -I21 plan-6 N2 0.020 -I21 plan-7 C11 0.020 -I21 plan-7 C13 0.020 -I21 plan-7 C27 0.020 -I21 plan-7 H13 0.020 -I21 plan-8 C13 0.020 -I21 plan-8 C15 0.020 -I21 plan-8 C27 0.020 -I21 plan-8 H27 0.020 -I21 plan-9 C12 0.020 -I21 plan-9 C29 0.020 -I21 plan-9 O2 0.020 -I21 plan-9 O3 0.020 +I21 plan-1 C10 0.020 +I21 plan-1 C3 0.020 +I21 plan-1 C36 0.020 +I21 plan-1 C4 0.020 +I21 plan-1 C5 0.020 +I21 plan-1 C6 0.020 +I21 plan-1 C7 0.020 +I21 plan-1 C8 0.020 +I21 plan-1 C9 0.020 +I21 plan-1 H4 0.020 +I21 plan-1 H6 0.020 +I21 plan-1 H8 0.020 +I21 plan-2 C14 0.020 +I21 plan-2 C15 0.020 +I21 plan-2 C16 0.020 +I21 plan-2 C17 0.020 +I21 plan-2 C18 0.020 +I21 plan-2 C19 0.020 +I21 plan-2 C20 0.020 +I21 plan-2 C27 0.020 +I21 plan-2 H16 0.020 +I21 plan-2 H18 0.020 +I21 plan-2 H19 0.020 +I21 plan-2 H20 0.020 +I21 plan-3 C11 0.020 +I21 plan-3 C21 0.020 +I21 plan-3 C22 0.020 +I21 plan-3 C23 0.020 +I21 plan-3 C24 0.020 +I21 plan-3 C25 0.020 +I21 plan-3 C26 0.020 +I21 plan-3 H21 0.020 +I21 plan-3 H22 0.020 +I21 plan-3 H24 0.020 +I21 plan-3 H25 0.020 +I21 plan-3 H26 0.020 +I21 plan-4 C31 0.020 +I21 plan-4 C32 0.020 +I21 plan-4 C33 0.020 +I21 plan-4 C34 0.020 +I21 plan-4 C35 0.020 +I21 plan-4 C36 0.020 +I21 plan-4 C37 0.020 +I21 plan-4 C5 0.020 +I21 plan-4 H31 0.020 +I21 plan-4 H32 0.020 +I21 plan-4 H33 0.020 +I21 plan-4 H34 0.020 +I21 plan-5 C3 0.020 +I21 plan-5 C9 0.020 +I21 plan-5 N2 0.020 +I21 plan-5 O1 0.020 +I21 plan-6 C11 0.020 +I21 plan-6 C13 0.020 +I21 plan-6 C23 0.020 +I21 plan-6 N2 0.020 +I21 plan-7 C11 0.020 +I21 plan-7 C13 0.020 +I21 plan-7 C27 0.020 +I21 plan-7 H13 0.020 +I21 plan-8 C13 0.020 +I21 plan-8 C15 0.020 +I21 plan-8 C27 0.020 +I21 plan-8 H27 0.020 +I21 plan-9 C12 0.020 +I21 plan-9 C29 0.020 +I21 plan-9 O2 0.020 +I21 plan-9 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +I21 ring-1 C3 YES +I21 ring-1 C4 YES +I21 ring-1 C5 YES +I21 ring-1 C6 YES +I21 ring-1 C7 YES +I21 ring-1 C8 YES +I21 ring-2 C15 YES +I21 ring-2 C16 YES +I21 ring-2 C17 YES +I21 ring-2 C18 YES +I21 ring-2 C19 YES +I21 ring-2 C20 YES +I21 ring-3 C21 YES +I21 ring-3 C22 YES +I21 ring-3 C23 YES +I21 ring-3 C24 YES +I21 ring-3 C25 YES +I21 ring-3 C26 YES +I21 ring-4 C31 YES +I21 ring-4 C32 YES +I21 ring-4 C33 YES +I21 ring-4 C34 YES +I21 ring-4 C35 YES +I21 ring-4 C36 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -I21 SMILES ACDLabs 10.04 N#Cc5ccccc5c3cc4C(=O)N=C(c1ccccc1)C=Cc2cccc(c2)CC(N)(C(=O)OCc(c3)c4)C -I21 SMILES_CANONICAL CACTVS 3.341 C[C@@]1(N)Cc2cccc(\C=C/C(=NC(=O)c3cc(COC1=O)cc(c3)c4ccccc4C#N)c5ccccc5)c2 -I21 SMILES CACTVS 3.341 C[C]1(N)Cc2cccc(C=CC(=NC(=O)c3cc(COC1=O)cc(c3)c4ccccc4C#N)c5ccccc5)c2 -I21 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@]1(Cc2cccc(c2)C=CC(=NC(=O)c3cc(cc(c3)c4ccccc4C#N)COC1=O)c5ccccc5)N -I21 SMILES "OpenEye OEToolkits" 1.5.0 CC1(Cc2cccc(c2)C=CC(=NC(=O)c3cc(cc(c3)c4ccccc4C#N)COC1=O)c5ccccc5)N -I21 InChI InChI 1.03 InChI=1S/C34H27N3O3/c1-34(36)20-24-9-7-8-23(16-24)14-15-31(26-10-3-2-4-11-26)37-32(38)29-18-25(22-40-33(34)39)17-28(19-29)30-13-6-5-12-27(30)21-35/h2-19H,20,22,36H2,1H3/t34-/m1/s1 -I21 InChIKey InChI 1.03 GWSQLGYWQZHSHS-UUWRZZSWSA-N +I21 SMILES ACDLabs 10.04 "N#Cc5ccccc5c3cc4C(=O)N=C(c1ccccc1)C=Cc2cccc(c2)CC(N)(C(=O)OCc(c3)c4)C" +I21 SMILES_CANONICAL CACTVS 3.341 "C[C@@]1(N)Cc2cccc(\C=C/C(=NC(=O)c3cc(COC1=O)cc(c3)c4ccccc4C#N)c5ccccc5)c2" +I21 SMILES CACTVS 3.341 "C[C]1(N)Cc2cccc(C=CC(=NC(=O)c3cc(COC1=O)cc(c3)c4ccccc4C#N)c5ccccc5)c2" +I21 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@]1(Cc2cccc(c2)C=CC(=NC(=O)c3cc(cc(c3)c4ccccc4C#N)COC1=O)c5ccccc5)N" +I21 SMILES "OpenEye OEToolkits" 1.5.0 "CC1(Cc2cccc(c2)C=CC(=NC(=O)c3cc(cc(c3)c4ccccc4C#N)COC1=O)c5ccccc5)N" +I21 InChI InChI 1.03 "InChI=1S/C34H27N3O3/c1-34(36)20-24-9-7-8-23(16-24)14-15-31(26-10-3-2-4-11-26)37-32(38)29-18-25(22-40-33(34)39)17-28(19-29)30-13-6-5-12-27(30)21-35/h2-19H,20,22,36H2,1H3/t34-/m1/s1" +I21 InChIKey InChI 1.03 GWSQLGYWQZHSHS-UUWRZZSWSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -I21 acedrg 243 "dictionary generator" -I21 acedrg_database 11 "data source" -I21 rdkit 2017.03.2 "Chemoinformatics tool" -I21 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +I21 acedrg 326 "dictionary generator" +I21 acedrg_database 12 "data source" +I21 rdkit 2023.03.3 "Chemoinformatics tool" +I21 servalcat 0.4.120 'optimization tool' diff --git a/i/I32.cif b/i/I32.cif index 738c0bc8d..547bf83cb 100644 --- a/i/I32.cif +++ b/i/I32.cif @@ -7,114 +7,162 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -I32 I32 4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3-iodo-1H-indole-2-carbonitrile NON-POLYMER 42 22 . +I32 I32 "4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3-iodo-1H-indole-2-carbonitrile" NON-POLYMER 42 22 . data_comp_I32 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -I32 O2 O OH1 0 32.541 -24.896 25.384 -I32 C10 C CH1 0 33.688 -25.640 25.003 -I32 C11 C CH2 0 33.413 -26.348 23.686 -I32 N2 N NT1 0 32.262 -27.252 23.808 -I32 C12 C CT 0 31.762 -27.946 22.594 -I32 C15 C CH3 0 30.595 -28.830 23.029 -I32 C13 C CH3 0 32.853 -28.821 21.978 -I32 C9 C CH2 0 34.895 -24.724 24.913 -I32 O1 O O2 0 36.028 -25.422 25.455 -I32 C4 C CR6 0 37.276 -24.951 25.158 -I32 C5 C CR16 0 37.660 -23.626 25.238 -I32 C6 C CR16 0 38.972 -23.247 24.911 -I32 C7 C CR16 0 39.920 -24.154 24.510 -I32 C8 C CR56 0 39.541 -25.495 24.431 -I32 C3 C CR56 0 38.229 -25.913 24.751 -I32 N1 N NR5 0 40.273 -26.605 24.064 -I32 C1 C CR5 0 39.477 -27.720 24.137 -I32 C2 C CR5 0 38.190 -27.325 24.564 -I32 C16 C CSP 0 39.907 -29.035 23.828 -I32 C14 C CH3 0 31.263 -26.934 21.563 -I32 IAA I I 0 36.516 -28.494 24.882 -I32 NAF N NSP 0 40.263 -30.106 23.615 -I32 H2 H H 0 32.370 -24.293 24.811 -I32 H10 H H 0 33.859 -26.325 25.699 -I32 H111 H H 0 34.210 -26.856 23.426 -I32 H112 H H 0 33.242 -25.676 22.995 -I32 HA H H 0 32.479 -27.880 24.421 -I32 H151 H H 0 30.209 -29.268 22.250 -I32 H152 H H 0 29.915 -28.283 23.462 -I32 H153 H H 0 30.913 -29.506 23.655 -I32 H131 H H 0 33.275 -29.353 22.676 -I32 H132 H H 0 33.523 -28.259 21.550 -I32 H133 H H 0 32.458 -29.414 21.314 -I32 H91C H H 0 34.736 -23.905 25.426 -I32 H92C H H 0 35.066 -24.479 23.980 -I32 H5 H H 0 37.033 -22.970 25.510 -I32 H6 H H 0 39.210 -22.334 24.971 -I32 H7 H H 0 40.797 -23.884 24.295 -I32 H1 H H 0 41.118 -26.600 23.821 -I32 H141 H H 0 30.743 -27.393 20.880 -I32 H142 H H 0 32.022 -26.489 21.146 -I32 H143 H H 0 30.703 -26.270 22.004 +I32 O2 O2 O OH1 0 32.556 -25.006 25.675 +I32 C10 C10 C CH1 0 33.643 -25.655 25.030 +I32 C11 C11 C CH2 0 33.185 -26.112 23.657 +I32 N2 N2 N N31 0 32.108 -27.118 23.751 +I32 C12 C12 C CT 0 31.691 -27.953 22.568 +I32 C15 C15 C CH3 0 30.639 -28.908 23.171 +I32 C13 C13 C CH3 0 32.831 -28.792 21.946 +I32 C9 C9 C CH2 0 34.841 -24.714 24.992 +I32 O1 O1 O O 0 36.030 -25.517 24.809 +I32 C4 C4 C CR6 0 37.277 -24.957 24.701 +I32 C5 C5 C CR16 0 37.647 -23.618 24.726 +I32 C6 C6 C CR16 0 38.991 -23.249 24.597 +I32 C7 C7 C CR16 0 39.991 -24.166 24.446 +I32 C8 C8 C CR56 0 39.631 -25.509 24.422 +I32 C3 C3 C CR56 0 38.295 -25.930 24.546 +I32 N1 N1 N NH1 0 40.419 -26.628 24.285 +I32 C1 C1 C CR5 0 39.632 -27.733 24.319 +I32 C2 C2 C CR5 0 38.319 -27.348 24.478 +I32 C16 C16 C CSP 0 40.116 -29.064 24.205 +I32 C14 C14 C CH3 0 31.023 -27.086 21.472 +I32 IAA IAA I I 0 36.714 -28.653 24.589 +I32 NAF NAF N NSP 0 40.504 -30.133 24.113 +I32 H2 H2 H H 0 32.706 -24.893 26.521 +I32 H10 H10 H H 0 33.893 -26.457 25.566 +I32 H111 H111 H H 0 33.949 -26.488 23.171 +I32 H112 H112 H H 0 32.862 -25.337 23.150 +I32 HA HA H H 0 31.408 -26.679 24.075 +I32 H151 H151 H H 0 30.297 -29.511 22.482 +I32 H152 H152 H H 0 29.897 -28.393 23.541 +I32 H153 H153 H H 0 31.046 -29.435 23.885 +I32 H131 H131 H H 0 33.269 -29.318 22.642 +I32 H132 H132 H H 0 33.489 -28.204 21.529 +I32 H133 H133 H H 0 32.471 -29.396 21.268 +I32 H91C H91C H H 0 34.903 -24.213 25.834 +I32 H92C H92C H H 0 34.752 -24.069 24.256 +I32 H5 H5 H H 0 36.992 -22.948 24.826 +I32 H6 H6 H H 0 39.211 -22.334 24.616 +I32 H7 H7 H H 0 40.891 -23.901 24.362 +I32 H1 H1 H H 0 41.295 -26.629 24.191 +I32 H141 H141 H H 0 30.646 -27.658 20.776 +I32 H142 H142 H H 0 31.684 -26.491 21.070 +I32 H143 H143 H H 0 30.311 -26.548 21.867 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +I32 O2 O(CCCH)(H) +I32 C10 C(CHHN)(CHHO)(OH)(H) +I32 C11 C(CCHO)(NCH)(H)2 +I32 N2 N(CCHH)(CC3)(H) +I32 C12 C(CH3)3(NCH) +I32 C15 C(CCCN)(H)3 +I32 C13 C(CCCN)(H)3 +I32 C9 C(OC[6a])(CCHO)(H)2 +I32 O1 O(C[6a]C[5a,6a]C[6a])(CCHH) +I32 C4 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(OC){1|H<1>,1|I<1>,1|N<3>,2|C<3>} +I32 C5 C[6a](C[6a]C[5a,6a]O)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +I32 C6 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|N<3>,1|O<2>} +I32 C7 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +I32 C8 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<2>,1|C<3>,1|H<1>,1|I<1>,1|O<2>} +I32 C3 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]I)(C[6a]C[6a]O){1|C<2>,1|C<3>,3|H<1>} +I32 N1 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|I<1>,2|C<3>} +I32 C1 C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]H)(CN){2|C<3>} +I32 C2 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(I){1|H<1>,1|O<2>,2|C<3>} +I32 C16 C(C[5a]C[5a]N[5a])(N) +I32 C14 C(CCCN)(H)3 +I32 IAA I(C[5a]C[5a,6a]C[5a]) +I32 NAF N(CC[5a]) +I32 H2 H(OC) +I32 H10 H(CCCO) +I32 H111 H(CCHN) +I32 H112 H(CCHN) +I32 HA H(NCC) +I32 H151 H(CCHH) +I32 H152 H(CCHH) +I32 H153 H(CCHH) +I32 H131 H(CCHH) +I32 H132 H(CCHH) +I32 H133 H(CCHH) +I32 H91C H(CCHO) +I32 H92C H(CCHO) +I32 H5 H(C[6a]C[6a]2) +I32 H6 H(C[6a]C[6a]2) +I32 H7 H(C[6a]C[5a,6a]C[6a]) +I32 H1 H(N[5a]C[5a,6a]C[5a]) +I32 H141 H(CCHH) +I32 H142 H(CCHH) +I32 H143 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -I32 O2 C10 SINGLE n 1.418 0.0108 1.418 0.0108 -I32 C10 C11 SINGLE n 1.519 0.0100 1.519 0.0100 -I32 C10 C9 SINGLE n 1.513 0.0130 1.513 0.0130 -I32 C11 N2 SINGLE n 1.466 0.0100 1.466 0.0100 -I32 N2 C12 SINGLE n 1.481 0.0100 1.481 0.0100 -I32 C12 C15 SINGLE n 1.527 0.0100 1.527 0.0100 -I32 C12 C13 SINGLE n 1.527 0.0100 1.527 0.0100 -I32 C12 C14 SINGLE n 1.527 0.0100 1.527 0.0100 -I32 C9 O1 SINGLE n 1.433 0.0130 1.433 0.0130 -I32 O1 C4 SINGLE n 1.365 0.0100 1.365 0.0100 -I32 C4 C5 DOUBLE y 1.377 0.0100 1.377 0.0100 -I32 C4 C3 SINGLE y 1.401 0.0200 1.401 0.0200 -I32 C5 C6 SINGLE y 1.402 0.0100 1.402 0.0100 -I32 C6 C7 DOUBLE y 1.368 0.0100 1.368 0.0100 -I32 C7 C8 SINGLE y 1.392 0.0100 1.392 0.0100 -I32 C8 C3 DOUBLE y 1.411 0.0100 1.411 0.0100 -I32 C8 N1 SINGLE y 1.376 0.0100 1.376 0.0100 -I32 C3 C2 SINGLE y 1.429 0.0113 1.429 0.0113 -I32 N1 C1 SINGLE y 1.365 0.0151 1.365 0.0151 -I32 C1 C2 DOUBLE y 1.417 0.0200 1.417 0.0200 -I32 C1 C16 SINGLE n 1.417 0.0100 1.417 0.0100 -I32 C2 IAA SINGLE n 2.066 0.0100 2.066 0.0100 -I32 C16 NAF TRIPLE n 1.149 0.0200 1.149 0.0200 -I32 O2 H2 SINGLE n 0.970 0.0120 0.848 0.0200 -I32 C10 H10 SINGLE n 1.089 0.0100 0.991 0.0104 -I32 C11 H111 SINGLE n 1.089 0.0100 0.980 0.0143 -I32 C11 H112 SINGLE n 1.089 0.0100 0.980 0.0143 -I32 N2 HA SINGLE n 1.036 0.0160 0.902 0.0200 -I32 C15 H151 SINGLE n 1.089 0.0100 0.974 0.0147 -I32 C15 H152 SINGLE n 1.089 0.0100 0.974 0.0147 -I32 C15 H153 SINGLE n 1.089 0.0100 0.974 0.0147 -I32 C13 H131 SINGLE n 1.089 0.0100 0.974 0.0147 -I32 C13 H132 SINGLE n 1.089 0.0100 0.974 0.0147 -I32 C13 H133 SINGLE n 1.089 0.0100 0.974 0.0147 -I32 C9 H91C SINGLE n 1.089 0.0100 0.979 0.0131 -I32 C9 H92C SINGLE n 1.089 0.0100 0.979 0.0131 -I32 C5 H5 SINGLE n 1.082 0.0130 0.947 0.0200 -I32 C6 H6 SINGLE n 1.082 0.0130 0.945 0.0173 -I32 C7 H7 SINGLE n 1.082 0.0130 0.942 0.0188 -I32 N1 H1 SINGLE n 1.016 0.0100 0.880 0.0200 -I32 C14 H141 SINGLE n 1.089 0.0100 0.974 0.0147 -I32 C14 H142 SINGLE n 1.089 0.0100 0.974 0.0147 -I32 C14 H143 SINGLE n 1.089 0.0100 0.974 0.0147 +I32 O2 C10 SINGLE n 1.418 0.0109 1.418 0.0109 +I32 C10 C11 SINGLE n 1.512 0.0108 1.512 0.0108 +I32 C10 C9 SINGLE n 1.510 0.0162 1.510 0.0162 +I32 C11 N2 SINGLE n 1.466 0.0100 1.466 0.0100 +I32 N2 C12 SINGLE n 1.486 0.0117 1.486 0.0117 +I32 C12 C15 SINGLE n 1.526 0.0138 1.526 0.0138 +I32 C12 C13 SINGLE n 1.526 0.0138 1.526 0.0138 +I32 C12 C14 SINGLE n 1.526 0.0138 1.526 0.0138 +I32 C9 O1 SINGLE n 1.440 0.0119 1.440 0.0119 +I32 O1 C4 SINGLE n 1.364 0.0100 1.364 0.0100 +I32 C4 C5 DOUBLE y 1.381 0.0120 1.381 0.0120 +I32 C4 C3 SINGLE y 1.411 0.0117 1.411 0.0117 +I32 C5 C6 SINGLE y 1.401 0.0100 1.401 0.0100 +I32 C6 C7 DOUBLE y 1.367 0.0100 1.367 0.0100 +I32 C7 C8 SINGLE y 1.392 0.0100 1.392 0.0100 +I32 C8 C3 DOUBLE y 1.405 0.0100 1.405 0.0100 +I32 C8 N1 SINGLE y 1.376 0.0108 1.376 0.0108 +I32 C3 C2 SINGLE y 1.407 0.0200 1.407 0.0200 +I32 N1 C1 SINGLE y 1.358 0.0200 1.358 0.0200 +I32 C1 C2 DOUBLE y 1.377 0.0122 1.377 0.0122 +I32 C1 C16 SINGLE n 1.421 0.0100 1.421 0.0100 +I32 C2 IAA SINGLE n 2.069 0.0145 2.069 0.0145 +I32 C16 NAF TRIPLE n 1.141 0.0100 1.141 0.0100 +I32 O2 H2 SINGLE n 0.972 0.0180 0.864 0.0200 +I32 C10 H10 SINGLE n 1.092 0.0100 0.996 0.0200 +I32 C11 H111 SINGLE n 1.092 0.0100 0.981 0.0171 +I32 C11 H112 SINGLE n 1.092 0.0100 0.981 0.0171 +I32 N2 HA SINGLE n 1.018 0.0520 0.874 0.0200 +I32 C15 H151 SINGLE n 1.092 0.0100 0.975 0.0146 +I32 C15 H152 SINGLE n 1.092 0.0100 0.975 0.0146 +I32 C15 H153 SINGLE n 1.092 0.0100 0.975 0.0146 +I32 C13 H131 SINGLE n 1.092 0.0100 0.975 0.0146 +I32 C13 H132 SINGLE n 1.092 0.0100 0.975 0.0146 +I32 C13 H133 SINGLE n 1.092 0.0100 0.975 0.0146 +I32 C9 H91C SINGLE n 1.092 0.0100 0.982 0.0101 +I32 C9 H92C SINGLE n 1.092 0.0100 0.982 0.0101 +I32 C5 H5 SINGLE n 1.085 0.0150 0.943 0.0183 +I32 C6 H6 SINGLE n 1.085 0.0150 0.941 0.0161 +I32 C7 H7 SINGLE n 1.085 0.0150 0.942 0.0181 +I32 N1 H1 SINGLE n 1.013 0.0120 0.881 0.0200 +I32 C14 H141 SINGLE n 1.092 0.0100 0.975 0.0146 +I32 C14 H142 SINGLE n 1.092 0.0100 0.975 0.0146 +I32 C14 H143 SINGLE n 1.092 0.0100 0.975 0.0146 loop_ _chem_comp_angle.comp_id @@ -123,81 +171,81 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -I32 C10 O2 H2 110.408 2.04 -I32 O2 C10 C11 109.290 2.07 -I32 O2 C10 C9 109.201 3.00 -I32 O2 C10 H10 108.395 1.50 -I32 C11 C10 C9 111.094 2.85 -I32 C11 C10 H10 108.552 1.50 -I32 C9 C10 H10 108.439 1.50 -I32 C10 C11 N2 110.916 1.50 -I32 C10 C11 H111 109.093 1.50 -I32 C10 C11 H112 109.093 1.50 -I32 N2 C11 H111 109.559 1.50 -I32 N2 C11 H112 109.559 1.50 -I32 H111 C11 H112 107.997 1.50 -I32 C11 N2 C12 116.925 1.50 -I32 C11 N2 HA 107.590 1.84 -I32 C12 N2 HA 107.682 3.00 -I32 N2 C12 C15 109.297 2.84 -I32 N2 C12 C13 109.297 2.84 -I32 N2 C12 C14 109.297 2.84 -I32 C15 C12 C13 110.075 1.50 -I32 C15 C12 C14 110.075 1.50 -I32 C13 C12 C14 110.075 1.50 -I32 C12 C15 H151 109.538 1.50 -I32 C12 C15 H152 109.538 1.50 -I32 C12 C15 H153 109.538 1.50 -I32 H151 C15 H152 109.412 1.50 -I32 H151 C15 H153 109.412 1.50 -I32 H152 C15 H153 109.412 1.50 -I32 C12 C13 H131 109.538 1.50 -I32 C12 C13 H132 109.538 1.50 -I32 C12 C13 H133 109.538 1.50 -I32 H131 C13 H132 109.412 1.50 -I32 H131 C13 H133 109.412 1.50 -I32 H132 C13 H133 109.412 1.50 -I32 C10 C9 O1 107.544 1.67 -I32 C10 C9 H91C 110.231 1.50 -I32 C10 C9 H92C 110.231 1.50 -I32 O1 C9 H91C 110.003 1.50 -I32 O1 C9 H92C 110.003 1.50 -I32 H91C C9 H92C 108.824 1.50 -I32 C9 O1 C4 117.069 1.50 -I32 O1 C4 C5 124.165 1.68 -I32 O1 C4 C3 116.681 3.00 -I32 C5 C4 C3 119.155 1.50 -I32 C4 C5 C6 120.514 1.50 -I32 C4 C5 H5 119.621 1.50 -I32 C6 C5 H5 119.865 1.50 -I32 C5 C6 C7 122.318 1.50 -I32 C5 C6 H6 118.736 1.50 -I32 C7 C6 H6 118.946 1.50 -I32 C6 C7 C8 117.330 1.50 -I32 C6 C7 H7 121.505 1.50 -I32 C8 C7 H7 121.165 1.50 -I32 C7 C8 C3 121.587 1.50 -I32 C7 C8 N1 130.437 1.50 -I32 C3 C8 N1 107.976 1.50 -I32 C4 C3 C8 119.097 1.50 -I32 C4 C3 C2 132.987 3.00 -I32 C8 C3 C2 107.916 1.50 -I32 C8 N1 C1 108.127 1.50 -I32 C8 N1 H1 125.755 1.50 -I32 C1 N1 H1 126.118 2.28 -I32 N1 C1 C2 108.037 1.50 -I32 N1 C1 C16 124.667 1.50 -I32 C2 C1 C16 127.296 2.24 -I32 C3 C2 C1 107.945 1.50 -I32 C3 C2 IAA 123.764 2.16 -I32 C1 C2 IAA 128.291 2.31 -I32 C1 C16 NAF 178.257 1.50 -I32 C12 C14 H141 109.538 1.50 -I32 C12 C14 H142 109.538 1.50 -I32 C12 C14 H143 109.538 1.50 -I32 H141 C14 H142 109.412 1.50 -I32 H141 C14 H143 109.412 1.50 -I32 H142 C14 H143 109.412 1.50 +I32 C10 O2 H2 109.812 3.00 +I32 O2 C10 C11 109.148 1.58 +I32 O2 C10 C9 109.332 3.00 +I32 O2 C10 H10 108.656 1.50 +I32 C11 C10 C9 110.558 3.00 +I32 C11 C10 H10 108.805 1.50 +I32 C9 C10 H10 108.458 1.50 +I32 C10 C11 N2 111.208 2.40 +I32 C10 C11 H111 109.727 1.50 +I32 C10 C11 H112 109.727 1.50 +I32 N2 C11 H111 109.559 1.50 +I32 N2 C11 H112 109.559 1.50 +I32 H111 C11 H112 108.043 1.50 +I32 C11 N2 C12 116.925 1.50 +I32 C11 N2 HA 107.590 3.00 +I32 C12 N2 HA 108.597 3.00 +I32 N2 C12 C15 109.276 3.00 +I32 N2 C12 C13 109.276 3.00 +I32 N2 C12 C14 109.276 3.00 +I32 C15 C12 C13 110.154 1.50 +I32 C15 C12 C14 110.154 1.50 +I32 C13 C12 C14 110.154 1.50 +I32 C12 C15 H151 109.567 1.50 +I32 C12 C15 H152 109.567 1.50 +I32 C12 C15 H153 109.567 1.50 +I32 H151 C15 H152 109.381 1.55 +I32 H151 C15 H153 109.381 1.55 +I32 H152 C15 H153 109.381 1.55 +I32 C12 C13 H131 109.567 1.50 +I32 C12 C13 H132 109.567 1.50 +I32 C12 C13 H133 109.567 1.50 +I32 H131 C13 H132 109.381 1.55 +I32 H131 C13 H133 109.381 1.55 +I32 H132 C13 H133 109.381 1.55 +I32 C10 C9 O1 107.747 3.00 +I32 C10 C9 H91C 110.388 1.50 +I32 C10 C9 H92C 110.388 1.50 +I32 O1 C9 H91C 110.166 1.50 +I32 O1 C9 H92C 110.166 1.50 +I32 H91C C9 H92C 108.521 1.50 +I32 C9 O1 C4 117.097 1.66 +I32 O1 C4 C5 123.263 3.00 +I32 O1 C4 C3 117.611 3.00 +I32 C5 C4 C3 119.126 1.77 +I32 C4 C5 C6 120.226 1.50 +I32 C4 C5 H5 119.674 1.50 +I32 C6 C5 H5 120.100 1.50 +I32 C5 C6 C7 122.404 1.50 +I32 C5 C6 H6 118.606 1.50 +I32 C7 C6 H6 118.990 1.50 +I32 C6 C7 C8 117.451 1.50 +I32 C6 C7 H7 121.369 1.50 +I32 C8 C7 H7 121.179 1.50 +I32 C7 C8 C3 121.716 1.50 +I32 C7 C8 N1 130.242 1.50 +I32 C3 C8 N1 108.042 1.50 +I32 C4 C3 C8 119.077 2.29 +I32 C4 C3 C2 133.383 3.00 +I32 C8 C3 C2 107.540 1.50 +I32 C8 N1 C1 108.016 3.00 +I32 C8 N1 H1 125.889 2.07 +I32 C1 N1 H1 126.095 3.00 +I32 N1 C1 C2 108.294 2.02 +I32 N1 C1 C16 124.745 3.00 +I32 C2 C1 C16 126.961 3.00 +I32 C3 C2 C1 108.107 3.00 +I32 C3 C2 IAA 123.379 3.00 +I32 C1 C2 IAA 128.514 3.00 +I32 C1 C16 NAF 180.000 3.00 +I32 C12 C14 H141 109.567 1.50 +I32 C12 C14 H142 109.567 1.50 +I32 C12 C14 H143 109.567 1.50 +I32 H141 C14 H142 109.381 1.55 +I32 H141 C14 H143 109.381 1.55 +I32 H142 C14 H143 109.381 1.55 loop_ _chem_comp_tor.comp_id @@ -209,27 +257,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -I32 sp3_sp3_1 C11 C10 O2 H2 180.000 10.0 3 -I32 const_21 C4 C5 C6 C7 0.000 10.0 2 -I32 const_25 C5 C6 C7 C8 0.000 10.0 2 -I32 const_29 C6 C7 C8 C3 0.000 10.0 2 -I32 const_sp2_sp2_1 C4 C3 C8 C7 0.000 5.0 2 -I32 const_39 C7 C8 N1 C1 180.000 10.0 2 -I32 const_sp2_sp2_8 IAA C2 C3 C4 0.000 5.0 2 -I32 const_15 C16 C1 N1 C8 180.000 10.0 2 -I32 const_12 C16 C1 C2 IAA 0.000 10.0 2 -I32 other_tor_1 NAF C16 C1 N1 90.000 10.0 1 -I32 sp3_sp3_4 O2 C10 C11 N2 180.000 10.0 3 -I32 sp3_sp3_13 O2 C10 C9 O1 180.000 10.0 3 -I32 sp3_sp3_22 C10 C11 N2 C12 180.000 10.0 3 -I32 sp3_sp3_31 C15 C12 N2 C11 180.000 10.0 3 -I32 sp3_sp3_52 N2 C12 C14 H141 180.000 10.0 3 -I32 sp3_sp3_34 N2 C12 C15 H151 180.000 10.0 3 -I32 sp3_sp3_46 N2 C12 C13 H131 60.000 10.0 3 -I32 sp3_sp3_61 C10 C9 O1 C4 180.000 10.0 3 -I32 sp2_sp2_1 C5 C4 O1 C9 180.000 5.0 2 -I32 const_19 O1 C4 C5 C6 180.000 10.0 2 -I32 const_34 C8 C3 C4 O1 180.000 10.0 2 +I32 sp3_sp3_1 C11 C10 O2 H2 180.000 10.0 3 +I32 const_0 C4 C5 C6 C7 0.000 0.0 1 +I32 const_1 C5 C6 C7 C8 0.000 0.0 1 +I32 const_2 C6 C7 C8 C3 0.000 0.0 1 +I32 const_3 C4 C3 C8 C7 0.000 0.0 1 +I32 const_4 C7 C8 N1 C1 180.000 0.0 1 +I32 const_5 IAA C2 C3 C4 0.000 0.0 1 +I32 const_6 C16 C1 N1 C8 180.000 0.0 1 +I32 const_7 C16 C1 C2 IAA 0.000 0.0 1 +I32 sp3_sp3_2 O2 C10 C11 N2 180.000 10.0 3 +I32 sp3_sp3_3 O2 C10 C9 O1 180.000 10.0 3 +I32 sp3_sp3_4 C10 C11 N2 C12 180.000 10.0 3 +I32 sp3_sp3_5 C15 C12 N2 C11 180.000 10.0 3 +I32 sp3_sp3_6 N2 C12 C14 H141 180.000 10.0 3 +I32 sp3_sp3_7 N2 C12 C15 H151 180.000 10.0 3 +I32 sp3_sp3_8 N2 C12 C13 H131 60.000 10.0 3 +I32 sp2_sp3_1 C10 C9 O1 C4 180.000 20.0 3 +I32 sp2_sp2_1 C5 C4 O1 C9 180.000 5.0 2 +I32 const_8 O1 C4 C5 C6 180.000 0.0 1 +I32 const_9 C8 C3 C4 O1 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -239,31 +286,54 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -I32 chir_1 C10 O2 C9 C11 positive -I32 chir_2 C12 N2 C15 C13 both -I32 chir_3 N2 C12 C11 HA both +I32 chir_1 C10 O2 C9 C11 positive +I32 chir_2 C12 N2 C15 C13 both +I32 chir_3 N2 C12 C11 HA both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -I32 plan-1 C1 0.020 -I32 plan-1 C16 0.020 -I32 plan-1 C2 0.020 -I32 plan-1 C3 0.020 -I32 plan-1 C4 0.020 -I32 plan-1 C5 0.020 -I32 plan-1 C6 0.020 -I32 plan-1 C7 0.020 -I32 plan-1 C8 0.020 -I32 plan-1 H1 0.020 -I32 plan-1 H5 0.020 -I32 plan-1 H6 0.020 -I32 plan-1 H7 0.020 -I32 plan-1 IAA 0.020 -I32 plan-1 N1 0.020 -I32 plan-1 O1 0.020 +I32 plan-1 C2 0.020 +I32 plan-1 C3 0.020 +I32 plan-1 C4 0.020 +I32 plan-1 C5 0.020 +I32 plan-1 C6 0.020 +I32 plan-1 C7 0.020 +I32 plan-1 C8 0.020 +I32 plan-1 H5 0.020 +I32 plan-1 H6 0.020 +I32 plan-1 H7 0.020 +I32 plan-1 N1 0.020 +I32 plan-1 O1 0.020 +I32 plan-2 C1 0.020 +I32 plan-2 C16 0.020 +I32 plan-2 C2 0.020 +I32 plan-2 C3 0.020 +I32 plan-2 C4 0.020 +I32 plan-2 C7 0.020 +I32 plan-2 C8 0.020 +I32 plan-2 H1 0.020 +I32 plan-2 IAA 0.020 +I32 plan-2 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +I32 ring-1 C4 YES +I32 ring-1 C5 YES +I32 ring-1 C6 YES +I32 ring-1 C7 YES +I32 ring-1 C8 YES +I32 ring-1 C3 YES +I32 ring-2 C8 YES +I32 ring-2 C3 YES +I32 ring-2 N1 YES +I32 ring-2 C1 YES +I32 ring-2 C2 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -271,20 +341,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -I32 SMILES ACDLabs 12.01 Ic2c1c(cccc1OCC(O)CNC(C)(C)C)nc2C#N -I32 SMILES_CANONICAL CACTVS 3.370 CC(C)(C)NC[C@H](O)COc1cccc2[nH]c(C#N)c(I)c12 -I32 SMILES CACTVS 3.370 CC(C)(C)NC[CH](O)COc1cccc2[nH]c(C#N)c(I)c12 -I32 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 CC(C)(C)NC[C@@H](COc1cccc2c1c(c([nH]2)C#N)I)O -I32 SMILES "OpenEye OEToolkits" 1.7.2 CC(C)(C)NCC(COc1cccc2c1c(c([nH]2)C#N)I)O -I32 InChI InChI 1.03 InChI=1S/C16H20IN3O2/c1-16(2,3)19-8-10(21)9-22-13-6-4-5-11-14(13)15(17)12(7-18)20-11/h4-6,10,19-21H,8-9H2,1-3H3/t10-/m0/s1 -I32 InChIKey InChI 1.03 JBLUMBNIBNHRSO-JTQLQIEISA-N +I32 SMILES ACDLabs 12.01 "Ic2c1c(cccc1OCC(O)CNC(C)(C)C)nc2C#N" +I32 SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)NC[C@H](O)COc1cccc2[nH]c(C#N)c(I)c12" +I32 SMILES CACTVS 3.370 "CC(C)(C)NC[CH](O)COc1cccc2[nH]c(C#N)c(I)c12" +I32 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(C)(C)NC[C@@H](COc1cccc2c1c(c([nH]2)C#N)I)O" +I32 SMILES "OpenEye OEToolkits" 1.7.2 "CC(C)(C)NCC(COc1cccc2c1c(c([nH]2)C#N)I)O" +I32 InChI InChI 1.03 "InChI=1S/C16H20IN3O2/c1-16(2,3)19-8-10(21)9-22-13-6-4-5-11-14(13)15(17)12(7-18)20-11/h4-6,10,19-21H,8-9H2,1-3H3/t10-/m0/s1" +I32 InChIKey InChI 1.03 JBLUMBNIBNHRSO-JTQLQIEISA-N loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -I32 acedrg 243 "dictionary generator" -I32 acedrg_database 11 "data source" -I32 rdkit 2017.03.2 "Chemoinformatics tool" -I32 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +I32 acedrg 326 "dictionary generator" +I32 acedrg_database 12 "data source" +I32 rdkit 2023.03.3 "Chemoinformatics tool" +I32 servalcat 0.4.120 'optimization tool' diff --git a/i/I5I.cif b/i/I5I.cif index 41ea47ac6..b7c6161a0 100644 --- a/i/I5I.cif +++ b/i/I5I.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,83 +7,116 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -I5I I5I 2-(5-isothiocyanato-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole NON-POLYMER 26 17 . -# +I5I I5I "2-(5-isothiocyanato-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole" NON-POLYMER 26 17 . + data_comp_I5I -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -I5I C1 C CR6 0 13.703 -8.000 23.807 -I5I C2 C CR16 0 15.041 -8.155 24.167 -I5I C3 C CR56 0 15.923 -8.739 23.255 -I5I C4 C CR56 0 15.440 -9.144 22.018 -I5I C5 C CR16 0 14.121 -9.000 21.633 -I5I C6 C CR16 0 13.262 -8.420 22.549 -I5I C7 C CR15 0 17.317 -9.064 23.248 -I5I C8 C CR5 0 17.603 -9.630 22.049 -I5I O9 O O2 0 16.458 -9.689 21.274 -I5I C10 C CR5 0 18.799 -10.162 21.434 -I5I N11 N NR5 0 18.896 -10.613 20.163 -I5I C12 C CH2 0 20.231 -11.106 19.900 -I5I C13 C CH2 0 20.925 -10.809 21.216 -I5I N14 N NRD5 0 19.901 -10.234 22.108 -I5I N15 N N 0 12.770 -7.408 24.693 -I5I C16 C CSP 0 12.737 -7.419 26.011 -I5I S17 S S1 0 12.635 -7.354 27.592 -I5I H2 H H 0 15.344 -7.871 25.014 -I5I H5 H H 0 13.818 -9.283 20.786 -I5I H6 H H 0 12.354 -8.302 22.327 -I5I H7 H H 0 17.926 -8.910 23.954 -I5I HN11 H H 0 18.247 -10.605 19.585 -I5I H12 H H 0 20.651 -10.620 19.151 -I5I H12A H H 0 20.223 -12.072 19.704 -I5I H13 H H 0 21.662 -10.168 21.086 -I5I H13A H H 0 21.295 -11.632 21.609 +I5I C1 C1 C CR6 0 3.754 -0.234 -0.196 +I5I C2 C2 C CR16 0 2.674 0.208 -0.956 +I5I C3 C3 C CR56 0 1.383 0.076 -0.442 +I5I C4 C4 C CR56 0 1.210 -0.493 0.814 +I5I C5 C5 C CR16 0 2.251 -0.943 1.597 +I5I C6 C6 C CR16 0 3.527 -0.808 1.081 +I5I C7 C7 C CR15 0 0.064 0.397 -0.898 +I5I C8 C8 C CR5 0 -0.810 0.021 0.066 +I5I O9 O9 O O 0 -0.129 -0.531 1.134 +I5I C10 C10 C CR5 0 -2.250 0.078 0.200 +I5I N11 N11 N NH1 0 -2.953 -0.350 1.247 +I5I C12 C12 C CH2 0 -4.382 -0.134 1.034 +I5I C13 C13 C CH2 0 -4.402 0.504 -0.334 +I5I N14 N14 N N20 0 -2.991 0.580 -0.749 +I5I N15 N15 N N20 0 5.097 -0.146 -0.624 +I5I C16 C16 C CSP 0 5.564 0.277 -1.618 +I5I S17 S17 S S1 0 6.208 0.862 -2.991 +I5I H2 H2 H H 0 2.813 0.591 -1.805 +I5I H5 H5 H H 0 2.102 -1.326 2.448 +I5I H6 H6 H H 0 4.271 -1.104 1.585 +I5I H7 H7 H H 0 -0.158 0.799 -1.724 +I5I HN11 HN11 H H 0 -2.588 -0.727 1.993 +I5I H12 H12 H H 0 -4.756 0.465 1.715 +I5I H12A H12A H H 0 -4.875 -0.981 1.043 +I5I H13 H13 H H 0 -4.802 1.400 -0.298 +I5I H13A H13A H H 0 -4.921 -0.039 -0.967 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +I5I C1 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(NC){1|H<1>,2|C<3>} +I5I C2 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]N)(H){1|O<2>,2|C<3>,2|H<1>} +I5I C3 C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|H<1>,1|N<2>,2|C<3>} +I5I C4 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,3|H<1>} +I5I C5 C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|N<2>,3|C<3>} +I5I C6 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +I5I C7 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +I5I C8 C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[5]N[5]2){1|H<1>,2|C<3>,2|C<4>} +I5I O9 O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5]){1|N<2>,1|N<3>,2|C<3>,2|H<1>} +I5I C10 C[5](C[5a]C[5a]O[5a])(N[5]C[5]H)(N[5]C[5]){2|C<3>,5|H<1>} +I5I N11 N[5](C[5]C[5a]N[5])(C[5]C[5]HH)(H){1|C<3>,1|O<2>,2|H<1>} +I5I C12 C[5](C[5]N[5]HH)(N[5]C[5]H)(H)2{1|C<3>} +I5I C13 C[5](C[5]N[5]HH)(N[5]C[5])(H)2{1|C<3>,1|H<1>} +I5I N14 N[5](C[5]C[5a]N[5])(C[5]C[5]HH){1|C<3>,1|O<2>,3|H<1>} +I5I N15 N(C[6a]C[6a]2)(CS) +I5I C16 C(NC[6a])(S) +I5I S17 S(CN) +I5I H2 H(C[6a]C[5a,6a]C[6a]) +I5I H5 H(C[6a]C[5a,6a]C[6a]) +I5I H6 H(C[6a]C[6a]2) +I5I H7 H(C[5a]C[5a,6a]C[5a]) +I5I HN11 H(N[5]C[5]2) +I5I H12 H(C[5]C[5]N[5]H) +I5I H12A H(C[5]C[5]N[5]H) +I5I H13 H(C[5]C[5]N[5]H) +I5I H13A H(C[5]C[5]N[5]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -I5I C1 C2 DOUBLE y 1.388 0.0102 1.388 0.0102 -I5I C1 C6 SINGLE y 1.387 0.0136 1.387 0.0136 -I5I C1 N15 SINGLE n 1.411 0.0194 1.411 0.0194 -I5I C2 C3 SINGLE y 1.393 0.0100 1.393 0.0100 -I5I C3 C4 DOUBLE y 1.391 0.0100 1.391 0.0100 -I5I C3 C7 SINGLE y 1.432 0.0100 1.432 0.0100 -I5I C4 C5 SINGLE y 1.380 0.0100 1.380 0.0100 -I5I C4 O9 SINGLE y 1.375 0.0100 1.375 0.0100 -I5I C5 C6 DOUBLE y 1.378 0.0100 1.378 0.0100 -I5I C7 C8 DOUBLE y 1.353 0.0100 1.353 0.0100 -I5I C8 O9 SINGLE y 1.381 0.0100 1.381 0.0100 -I5I C8 C10 SINGLE n 1.445 0.0100 1.445 0.0100 -I5I C10 N11 SINGLE n 1.351 0.0200 1.351 0.0200 -I5I C10 N14 DOUBLE n 1.291 0.0200 1.291 0.0200 -I5I N11 C12 SINGLE n 1.450 0.0200 1.450 0.0200 -I5I C12 C13 SINGLE n 1.517 0.0200 1.517 0.0200 -I5I C13 N14 SINGLE n 1.473 0.0131 1.473 0.0131 -I5I N15 C16 DOUBLE n 1.315 0.0200 1.315 0.0200 -I5I C16 S17 DOUBLE n 1.584 0.0200 1.584 0.0200 -I5I C2 H2 SINGLE n 1.082 0.0130 0.944 0.0180 -I5I C5 H5 SINGLE n 1.082 0.0130 0.943 0.0135 -I5I C6 H6 SINGLE n 1.082 0.0130 0.942 0.0177 -I5I C7 H7 SINGLE n 1.082 0.0130 0.945 0.0100 -I5I N11 HN11 SINGLE n 1.016 0.0100 0.869 0.0158 -I5I C12 H12 SINGLE n 1.089 0.0100 0.986 0.0200 -I5I C12 H12A SINGLE n 1.089 0.0100 0.986 0.0200 -I5I C13 H13 SINGLE n 1.089 0.0100 0.985 0.0200 -I5I C13 H13A SINGLE n 1.089 0.0100 0.985 0.0200 +I5I C1 C2 DOUBLE y 1.386 0.0129 1.386 0.0129 +I5I C1 C6 SINGLE y 1.415 0.0185 1.415 0.0185 +I5I C1 N15 SINGLE n 1.399 0.0187 1.399 0.0187 +I5I C2 C3 SINGLE y 1.396 0.0100 1.396 0.0100 +I5I C3 C4 DOUBLE y 1.391 0.0100 1.391 0.0100 +I5I C3 C7 SINGLE y 1.432 0.0100 1.432 0.0100 +I5I C4 C5 SINGLE y 1.380 0.0100 1.380 0.0100 +I5I C4 O9 SINGLE y 1.376 0.0100 1.376 0.0100 +I5I C5 C6 DOUBLE y 1.383 0.0100 1.383 0.0100 +I5I C7 C8 DOUBLE y 1.354 0.0100 1.354 0.0100 +I5I C8 O9 SINGLE y 1.380 0.0100 1.380 0.0100 +I5I C8 C10 SINGLE n 1.447 0.0100 1.447 0.0100 +I5I C10 N11 SINGLE n 1.331 0.0200 1.331 0.0200 +I5I C10 N14 DOUBLE n 1.304 0.0200 1.304 0.0200 +I5I N11 C12 SINGLE n 1.461 0.0100 1.461 0.0100 +I5I C12 C13 SINGLE n 1.509 0.0200 1.509 0.0200 +I5I C13 N14 SINGLE n 1.471 0.0149 1.471 0.0149 +I5I N15 C16 DOUBLE n 1.170 0.0200 1.170 0.0200 +I5I C16 S17 DOUBLE n 1.625 0.0200 1.625 0.0200 +I5I C2 H2 SINGLE n 1.085 0.0150 0.942 0.0200 +I5I C5 H5 SINGLE n 1.085 0.0150 0.944 0.0142 +I5I C6 H6 SINGLE n 1.085 0.0150 0.946 0.0100 +I5I C7 H7 SINGLE n 1.085 0.0150 0.945 0.0100 +I5I N11 HN11 SINGLE n 1.013 0.0120 0.912 0.0200 +I5I C12 H12 SINGLE n 1.092 0.0100 0.981 0.0200 +I5I C12 H12A SINGLE n 1.092 0.0100 0.981 0.0200 +I5I C13 H13 SINGLE n 1.092 0.0100 0.982 0.0200 +I5I C13 H13A SINGLE n 1.092 0.0100 0.982 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -92,52 +124,53 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -I5I C2 C1 C6 119.765 1.50 -I5I C2 C1 N15 120.375 3.00 -I5I C6 C1 N15 119.860 2.02 -I5I C1 C2 C3 118.884 1.50 -I5I C1 C2 H2 120.291 1.50 -I5I C3 C2 H2 120.825 1.50 -I5I C2 C3 C4 119.268 1.50 -I5I C2 C3 C7 134.674 1.50 -I5I C4 C3 C7 106.058 1.50 -I5I C3 C4 C5 123.926 1.50 -I5I C3 C4 O9 110.476 1.50 -I5I C5 C4 O9 125.598 1.50 -I5I C4 C5 C6 116.991 1.50 -I5I C4 C5 H5 121.647 1.50 -I5I C6 C5 H5 121.362 1.50 -I5I C1 C6 C5 121.165 1.50 -I5I C1 C6 H6 118.855 1.50 -I5I C5 C6 H6 119.980 1.50 -I5I C3 C7 C8 107.326 1.50 -I5I C3 C7 H7 126.166 1.50 -I5I C8 C7 H7 126.508 1.56 -I5I C7 C8 O9 109.029 1.50 -I5I C7 C8 C10 135.702 1.71 -I5I O9 C8 C10 115.269 1.50 -I5I C4 O9 C8 107.110 1.50 -I5I C8 C10 N11 124.695 1.63 -I5I C8 C10 N14 121.411 3.00 -I5I N11 C10 N14 113.893 2.07 -I5I C10 N11 C12 110.828 3.00 -I5I C10 N11 HN11 124.334 1.50 -I5I C12 N11 HN11 124.838 1.76 -I5I N11 C12 C13 100.925 1.85 -I5I N11 C12 H12 110.950 1.57 -I5I N11 C12 H12A 110.950 1.57 -I5I C13 C12 H12 111.299 1.50 -I5I C13 C12 H12A 111.299 1.50 -I5I H12 C12 H12A 109.191 1.50 -I5I C12 C13 N14 106.051 1.50 -I5I C12 C13 H13 110.961 1.50 -I5I C12 C13 H13A 110.961 1.50 -I5I N14 C13 H13 110.399 1.50 -I5I N14 C13 H13A 110.399 1.50 -I5I H13 C13 H13A 108.683 2.00 -I5I C10 N14 C13 106.498 1.50 -I5I C1 N15 C16 126.486 3.00 -I5I N15 C16 S17 176.249 1.75 +I5I C2 C1 C6 119.879 1.50 +I5I C2 C1 N15 120.442 3.00 +I5I C6 C1 N15 119.679 2.42 +I5I C1 C2 C3 118.887 1.50 +I5I C1 C2 H2 120.334 1.50 +I5I C3 C2 H2 120.771 1.50 +I5I C2 C3 C4 119.166 1.50 +I5I C2 C3 C7 135.289 3.00 +I5I C4 C3 C7 105.546 1.50 +I5I C3 C4 C5 123.916 1.50 +I5I C3 C4 O9 109.852 1.50 +I5I C5 C4 O9 126.232 1.50 +I5I C4 C5 C6 117.011 1.50 +I5I C4 C5 H5 121.624 1.50 +I5I C6 C5 H5 121.365 1.50 +I5I C1 C6 C5 121.149 1.50 +I5I C1 C6 H6 118.885 1.50 +I5I C5 C6 H6 119.966 1.50 +I5I C3 C7 C8 108.041 3.00 +I5I C3 C7 H7 125.989 1.50 +I5I C8 C7 H7 125.970 1.50 +I5I C7 C8 O9 110.061 1.50 +I5I C7 C8 C10 134.414 3.00 +I5I O9 C8 C10 115.525 1.50 +I5I C4 O9 C8 106.500 1.50 +I5I C8 C10 N11 125.016 3.00 +I5I C8 C10 N14 121.144 3.00 +I5I N11 C10 N14 113.840 3.00 +I5I C10 N11 C12 110.946 3.00 +I5I C10 N11 HN11 124.285 3.00 +I5I C12 N11 HN11 124.769 3.00 +I5I N11 C12 C13 101.883 1.50 +I5I N11 C12 H12 111.246 1.50 +I5I N11 C12 H12A 111.246 1.50 +I5I C13 C12 H12 111.492 1.50 +I5I C13 C12 H12A 111.492 1.50 +I5I H12 C12 H12A 109.180 2.39 +I5I C12 C13 N14 104.746 3.00 +I5I C12 C13 H13 111.104 1.50 +I5I C12 C13 H13A 111.104 1.50 +I5I N14 C13 H13 110.906 1.50 +I5I N14 C13 H13A 110.906 1.50 +I5I H13 C13 H13A 109.094 3.00 +I5I C10 N14 C13 107.415 3.00 +I5I C1 N15 C16 124.902 3.00 +I5I N15 C16 S17 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -148,71 +181,101 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -I5I const_sp2_sp2_3 N15 C1 C2 C3 180.000 5.0 2 -I5I sp2_sp2_5 C2 C1 N15 C16 180.000 5.0 2 -I5I const_31 N15 C1 C6 C5 180.000 10.0 2 -I5I sp2_sp3_1 C10 N11 C12 C13 0.000 10.0 6 -I5I sp3_sp3_1 N11 C12 C13 N14 60.000 10.0 3 -I5I sp2_sp3_7 C10 N14 C13 C12 0.000 10.0 6 -I5I other_tor_1 S17 C16 N15 C1 90.000 10.0 1 -I5I const_sp2_sp2_5 C1 C2 C3 C4 0.000 5.0 2 -I5I const_sp2_sp2_9 C2 C3 C4 C5 0.000 5.0 2 -I5I const_35 C2 C3 C7 C8 180.000 10.0 2 -I5I const_13 C3 C4 C5 C6 0.000 10.0 2 -I5I const_21 C3 C4 O9 C8 0.000 10.0 2 -I5I const_17 C4 C5 C6 C1 0.000 10.0 2 -I5I const_25 C3 C7 C8 O9 0.000 10.0 2 -I5I const_23 C7 C8 O9 C4 0.000 10.0 2 -I5I sp2_sp2_7 N11 C10 C8 C7 180.000 5.0 2 -I5I sp2_sp2_3 C8 C10 N11 C12 180.000 5.0 2 -I5I sp2_sp2_12 C8 C10 N14 C13 180.000 5.0 2 +I5I const_0 N15 C1 C2 C3 180.000 0.0 1 +I5I sp2_sp2_1 C2 C1 N15 C16 180.000 5.0 2 +I5I const_1 N15 C1 C6 C5 180.000 0.0 1 +I5I sp2_sp3_1 C10 N11 C12 C13 0.000 20.0 6 +I5I sp3_sp3_1 N11 C12 C13 N14 60.000 10.0 3 +I5I sp2_sp3_2 C10 N14 C13 C12 0.000 20.0 6 +I5I const_2 C1 C2 C3 C4 0.000 0.0 1 +I5I const_3 C2 C3 C4 C5 0.000 0.0 1 +I5I const_4 C2 C3 C7 C8 180.000 0.0 1 +I5I const_5 C3 C4 C5 C6 0.000 0.0 1 +I5I const_6 C3 C4 O9 C8 0.000 0.0 1 +I5I const_7 C4 C5 C6 C1 0.000 0.0 1 +I5I const_8 C3 C7 C8 O9 0.000 0.0 1 +I5I const_9 C7 C8 O9 C4 0.000 0.0 1 +I5I sp2_sp2_2 N11 C10 C8 C7 180.000 5.0 2 +I5I sp2_sp2_3 C8 C10 N11 C12 180.000 5.0 1 +I5I sp2_sp2_4 C8 C10 N14 C13 180.000 5.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -I5I plan-1 C1 0.020 -I5I plan-1 C10 0.020 -I5I plan-1 C2 0.020 -I5I plan-1 C3 0.020 -I5I plan-1 C4 0.020 -I5I plan-1 C5 0.020 -I5I plan-1 C6 0.020 -I5I plan-1 C7 0.020 -I5I plan-1 C8 0.020 -I5I plan-1 H2 0.020 -I5I plan-1 H5 0.020 -I5I plan-1 H6 0.020 -I5I plan-1 H7 0.020 -I5I plan-1 N15 0.020 -I5I plan-1 O9 0.020 -I5I plan-2 C10 0.020 -I5I plan-2 C8 0.020 -I5I plan-2 N11 0.020 -I5I plan-2 N14 0.020 -I5I plan-3 C10 0.020 -I5I plan-3 C12 0.020 -I5I plan-3 HN11 0.020 -I5I plan-3 N11 0.020 +I5I plan-1 C1 0.020 +I5I plan-1 C2 0.020 +I5I plan-1 C3 0.020 +I5I plan-1 C4 0.020 +I5I plan-1 C5 0.020 +I5I plan-1 C6 0.020 +I5I plan-1 C7 0.020 +I5I plan-1 H2 0.020 +I5I plan-1 H5 0.020 +I5I plan-1 H6 0.020 +I5I plan-1 N15 0.020 +I5I plan-1 O9 0.020 +I5I plan-2 C10 0.020 +I5I plan-2 C2 0.020 +I5I plan-2 C3 0.020 +I5I plan-2 C4 0.020 +I5I plan-2 C5 0.020 +I5I plan-2 C7 0.020 +I5I plan-2 C8 0.020 +I5I plan-2 H7 0.020 +I5I plan-2 O9 0.020 +I5I plan-3 C10 0.020 +I5I plan-3 C8 0.020 +I5I plan-3 N11 0.020 +I5I plan-3 N14 0.020 +I5I plan-4 C10 0.020 +I5I plan-4 C12 0.020 +I5I plan-4 HN11 0.020 +I5I plan-4 N11 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +I5I ring-1 C1 YES +I5I ring-1 C2 YES +I5I ring-1 C3 YES +I5I ring-1 C4 YES +I5I ring-1 C5 YES +I5I ring-1 C6 YES +I5I ring-2 C10 NO +I5I ring-2 N11 NO +I5I ring-2 C12 NO +I5I ring-2 C13 NO +I5I ring-2 N14 NO +I5I ring-3 C3 YES +I5I ring-3 C4 YES +I5I ring-3 C7 YES +I5I ring-3 C8 YES +I5I ring-3 O9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -I5I SMILES ACDLabs 12.01 S=C=N\c3cc1c(oc(c1)C2=NCCN2)cc3 -I5I SMILES_CANONICAL CACTVS 3.370 S=C=Nc1ccc2oc(cc2c1)C3=NCCN3 -I5I SMILES CACTVS 3.370 S=C=Nc1ccc2oc(cc2c1)C3=NCCN3 -I5I SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 c1cc2c(cc1N=C=S)cc(o2)C3=NCCN3 -I5I SMILES "OpenEye OEToolkits" 1.7.0 c1cc2c(cc1N=C=S)cc(o2)C3=NCCN3 -I5I InChI InChI 1.03 InChI=1S/C12H9N3OS/c17-7-15-9-1-2-10-8(5-9)6-11(16-10)12-13-3-4-14-12/h1-2,5-6H,3-4H2,(H,13,14) -I5I InChIKey InChI 1.03 RUDBUHTXVGVWTA-UHFFFAOYSA-N +I5I SMILES ACDLabs 12.01 "S=C=N\c3cc1c(oc(c1)C2=NCCN2)cc3" +I5I SMILES_CANONICAL CACTVS 3.370 "S=C=Nc1ccc2oc(cc2c1)C3=NCCN3" +I5I SMILES CACTVS 3.370 "S=C=Nc1ccc2oc(cc2c1)C3=NCCN3" +I5I SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1N=C=S)cc(o2)C3=NCCN3" +I5I SMILES "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1N=C=S)cc(o2)C3=NCCN3" +I5I InChI InChI 1.03 "InChI=1S/C12H9N3OS/c17-7-15-9-1-2-10-8(5-9)6-11(16-10)12-13-3-4-14-12/h1-2,5-6H,3-4H2,(H,13,14)" +I5I InChIKey InChI 1.03 RUDBUHTXVGVWTA-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -I5I acedrg 243 "dictionary generator" -I5I acedrg_database 11 "data source" -I5I rdkit 2017.03.2 "Chemoinformatics tool" -I5I refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +I5I acedrg 326 "dictionary generator" +I5I acedrg_database 12 "data source" +I5I rdkit 2023.03.3 "Chemoinformatics tool" +I5I servalcat 0.4.120 'optimization tool' diff --git a/i/I6X.cif b/i/I6X.cif index 3b90c9187..be93f9170 100644 --- a/i/I6X.cif +++ b/i/I6X.cif @@ -7,157 +7,222 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -I6X I6X 5-{(1R)-3-amino-4-fluoro-1-[3-(5-prop-1-yn-1-ylpyridin-3-yl)phenyl]-1H-isoindol-1-yl}-1-ethyl-3-methylpyridin-2(1H)-one NON-POLYMER 62 36 . +I6X I6X "5-{(1R)-3-amino-4-fluoro-1-[3-(5-prop-1-yn-1-ylpyridin-3-yl)phenyl]-1H-isoindol-1-yl}-1-ethyl-3-methylpyridin-2(1H)-one" NON-POLYMER 61 36 . data_comp_I6X loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -I6X C1 C CH3 0 6.243 8.224 -22.819 -I6X C2 C CH2 0 7.166 7.069 -23.109 -I6X N3 N NR6 0 6.456 5.762 -23.076 -I6X C4 C CR16 0 6.577 4.938 -21.987 -I6X C5 C CR6 0 5.927 3.702 -21.937 -I6X C6 C CR16 0 5.120 3.327 -23.015 -I6X C7 C CR6 0 4.966 4.129 -24.146 -I6X C8 C CR6 0 5.644 5.403 -24.211 -I6X O9 O O 0 5.563 6.178 -25.169 -I6X C10 C CH3 0 4.102 3.688 -25.301 -I6X C11 C CT 0 6.043 2.767 -20.720 -I6X C12 C CR56 0 7.091 3.173 -19.688 -I6X C13 C CR16 0 8.474 3.208 -19.780 -I6X C14 C CR16 0 9.208 3.618 -18.670 -I6X C15 C CR16 0 8.574 3.978 -17.488 -I6X C16 C CR6 0 7.190 3.935 -17.397 -I6X C17 C CR56 0 6.452 3.527 -18.509 -I6X C18 C CR5 0 5.021 3.360 -18.777 -I6X N19 N NRD5 0 4.766 2.946 -19.980 -I6X N20 N NT3 1 4.014 3.619 -17.816 -I6X F21 F F 0 6.600 4.288 -16.243 -I6X C22 C CR6 0 6.271 1.290 -21.083 -I6X C23 C CR16 0 7.173 0.944 -22.094 -I6X C24 C CR16 0 7.389 -0.386 -22.426 -I6X C25 C CR16 0 6.725 -1.390 -21.747 -I6X C26 C CR6 0 5.826 -1.087 -20.723 -I6X C27 C CR16 0 5.615 0.263 -20.394 -I6X C28 C CR6 0 5.114 -2.163 -19.987 -I6X C29 C CR16 0 3.753 -2.060 -19.690 -I6X C30 C CR6 0 3.106 -3.083 -18.996 -I6X C31 C CR16 0 3.868 -4.191 -18.621 -I6X N32 N NRD6 0 5.170 -4.323 -18.889 -I6X C33 C CR16 0 5.759 -3.321 -19.556 -I6X C34 C CSP 0 1.706 -2.996 -18.674 -I6X C35 C CSP 0 0.566 -2.913 -18.336 -I6X C36 C CH3 0 -0.817 -2.807 -17.880 -I6X H11C H H 0 6.758 9.045 -22.754 -I6X H12C H H 0 5.780 8.069 -21.979 -I6X H13C H H 0 5.591 8.311 -23.533 -I6X H21C H H 0 7.885 7.060 -22.450 -I6X H22C H H 0 7.576 7.191 -23.984 -I6X H4 H H 0 7.116 5.216 -21.268 -I6X H6 H H 0 4.672 2.498 -22.991 -I6X H101 H H 0 3.572 4.438 -25.616 -I6X H102 H H 0 3.509 2.976 -25.010 -I6X H103 H H 0 4.665 3.365 -26.022 -I6X H13 H H 0 8.907 2.965 -20.584 -I6X H14 H H 0 10.148 3.648 -18.729 -I6X H15 H H 0 9.074 4.254 -16.738 -I6X H201 H H 0 3.258 3.888 -18.229 -I6X H202 H H 0 4.288 4.267 -17.253 -I6X H203 H H 0 3.843 2.870 -17.345 -I6X H23 H H 0 7.628 1.613 -22.565 -I6X H24 H H 0 7.994 -0.605 -23.117 -I6X H25 H H 0 6.882 -2.292 -21.978 -I6X H27 H H 0 5.005 0.472 -19.697 -I6X H29 H H 0 3.268 -1.298 -19.956 -I6X H31 H H 0 3.437 -4.887 -18.152 -I6X H33 H H 0 6.674 -3.410 -19.747 -I6X H361 H H 0 -0.839 -2.536 -16.947 -I6X H362 H H 0 -1.263 -3.664 -17.969 -I6X H363 H H 0 -1.292 -2.147 -18.411 +I6X C1 C1 C CH3 0 -2.810 4.554 -1.404 +I6X C2 C2 C CH2 0 -3.172 3.295 -2.162 +I6X N3 N3 N NH0 0 -3.419 2.130 -1.268 +I6X C4 C4 C CR16 0 -2.391 1.260 -0.976 +I6X C5 C5 C CR6 0 -2.605 0.172 -0.133 +I6X C6 C6 C CR16 0 -3.915 -0.007 0.374 +I6X C7 C7 C CR6 0 -4.954 0.871 0.080 +I6X C8 C8 C CR6 0 -4.722 1.959 -0.758 +I6X O9 O9 O O 0 -5.598 2.771 -1.061 +I6X C10 C10 C CH3 0 -6.338 0.661 0.641 +I6X C11 C11 C CT 0 -1.441 -0.788 0.175 +I6X C12 C12 C CR56 0 -1.695 -1.969 1.101 +I6X C13 C13 C CR16 0 -1.921 -1.999 2.466 +I6X C14 C14 C CR16 0 -2.125 -3.223 3.089 +I6X C15 C15 C CR16 0 -2.098 -4.403 2.366 +I6X C16 C16 C CR6 0 -1.868 -4.372 1.009 +I6X C17 C17 C CR56 0 -1.666 -3.149 0.381 +I6X C18 C18 C CR5 0 -1.399 -2.745 -1.006 +I6X N19 N19 N N20 0 -1.263 -1.460 -1.142 +I6X N20 N20 N NH2 0 -1.300 -3.596 -2.014 +I6X F21 F21 F F 0 -1.847 -5.533 0.330 +I6X C22 C22 C CR6 0 -0.142 -0.131 0.677 +I6X C23 C23 C CR16 0 -0.179 0.881 1.637 +I6X C24 C24 C CR16 0 0.994 1.461 2.092 +I6X C25 C25 C CR16 0 2.222 1.047 1.608 +I6X C26 C26 C CR6 0 2.325 0.002 0.683 +I6X C27 C27 C CR16 0 1.111 -0.539 0.225 +I6X C28 C28 C CR6 0 3.649 -0.446 0.134 +I6X C29 C29 C CR16 0 4.768 0.390 0.077 +I6X C30 C30 C CR6 0 5.990 -0.059 -0.418 +I6X C31 C31 C CR16 0 6.073 -1.389 -0.804 +I6X N32 N32 N N20 0 5.053 -2.232 -0.736 +I6X C33 C33 C CR16 0 3.886 -1.769 -0.263 +I6X C34 C34 C CSP 0 7.130 0.809 -0.512 +I6X C35 C35 C CSP 0 8.081 1.526 -0.582 +I6X C36 C36 C CH3 0 9.246 2.402 -0.661 +I6X H11C H11C H H 0 -2.660 5.279 -2.030 +I6X H12C H12C H H 0 -2.002 4.402 -0.889 +I6X H13C H13C H H 0 -3.534 4.791 -0.804 +I6X H21C H21C H H 0 -2.442 3.076 -2.777 +I6X H22C H22C H H 0 -3.961 3.463 -2.714 +I6X H4 H4 H H 0 -1.529 1.412 -1.339 +I6X H6 H6 H H 0 -4.096 -0.737 0.942 +I6X H101 H101 H H 0 -6.678 1.500 0.993 +I6X H102 H102 H H 0 -6.310 0.002 1.357 +I6X H103 H103 H H 0 -6.929 0.345 -0.063 +I6X H13 H13 H H 0 -1.942 -1.196 2.964 +I6X H14 H14 H H 0 -2.282 -3.246 4.016 +I6X H15 H15 H H 0 -2.236 -5.229 2.795 +I6X H201 H201 H H 0 -1.132 -3.290 -2.862 +I6X H202 H202 H H 0 -1.398 -4.495 -1.869 +I6X H23 H23 H H 0 -1.011 1.184 1.973 +I6X H24 H24 H H 0 0.954 2.151 2.736 +I6X H25 H25 H H 0 3.005 1.449 1.949 +I6X H27 H27 H H 0 1.152 -1.233 -0.420 +I6X H29 H29 H H 0 4.686 1.294 0.331 +I6X H31 H31 H H 0 6.898 -1.710 -1.133 +I6X H33 H33 H H 0 3.170 -2.380 -0.221 +I6X H361 H361 H H 0 8.964 3.322 -0.789 +I6X H362 H362 H H 0 9.811 2.140 -1.406 +I6X H363 H363 H H 0 9.763 2.344 0.159 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +I6X C1 C(CN[6a]HH)(H)3 +I6X C2 C(N[6a]C[6a]2)(CH3)(H)2 +I6X N3 N[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,2|C<4>} +I6X C4 C[6a](C[6a]C[6a]C[5])(N[6a]C[6a]C)(H){1|H<1>,1|N<2>,1|O<1>,3|C<3>} +I6X C5 C[6a](C[5]C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[6a]N[6a]H){2|C<4>,6|C<3>} +I6X C6 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]C)(H){1|H<1>,1|N<2>,1|N<3>,1|O<1>,2|C<3>} +I6X C7 C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CH3){1|C<3>,2|C<4>} +I6X C8 C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O){1|C<3>,2|H<1>} +I6X O9 O(C[6a]C[6a]N[6a]) +I6X C10 C(C[6a]C[6a]2)(H)3 +I6X C11 C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(N[5]C[5]){2|N<3>,5|C<3>,5|H<1>} +I6X C12 C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]2N[5])(C[6a]C[6a]H){1|F<1>,1|H<1>,1|N<3>,5|C<3>} +I6X C13 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,4|C<3>} +I6X C14 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|F<1>} +I6X C15 C[6a](C[6a]C[5,6a]F)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +I6X C16 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(F){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|N<3>} +I6X C17 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]F)(C[5]N[5]N){2|H<1>,3|C<3>} +I6X C18 C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(NHH){1|F<1>,4|C<3>} +I6X N19 N[5](C[5]C[5,6a]C[6a]2)(C[5]C[5,6a]N){6|C<3>} +I6X N20 N(C[5]C[5,6a]N[5])(H)2 +I6X F21 F(C[6a]C[5,6a]C[6a]) +I6X C22 C[6a](C[5]C[5,6a]C[6a]N[5])(C[6a]C[6a]H)2{1|H<1>,7|C<3>} +I6X C23 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|N<2>,2|H<1>,3|C<3>} +I6X C24 C[6a](C[6a]C[6a]H)2(H){1|C<4>,2|C<3>} +I6X C25 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +I6X C26 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<4>,1|N<2>,2|C<3>,3|H<1>} +I6X C27 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]2)(H){1|N<2>,2|H<1>,5|C<3>} +I6X C28 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]H){1|C<2>,2|H<1>,3|C<3>} +I6X C29 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|H<1>} +I6X C30 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CC){2|C<3>} +I6X C31 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +I6X N32 N[6a](C[6a]C[6a]H)2{1|C<2>,2|C<3>} +I6X C33 C[6a](C[6a]C[6a]2)(N[6a]C[6a])(H){2|H<1>,3|C<3>} +I6X C34 C(C[6a]C[6a]2)(CC) +I6X C35 C(CC[6a])(CH3) +I6X C36 C(CC)(H)3 +I6X H11C H(CCHH) +I6X H12C H(CCHH) +I6X H13C H(CCHH) +I6X H21C H(CN[6a]CH) +I6X H22C H(CN[6a]CH) +I6X H4 H(C[6a]C[6a]N[6a]) +I6X H6 H(C[6a]C[6a]2) +I6X H101 H(CC[6a]HH) +I6X H102 H(CC[6a]HH) +I6X H103 H(CC[6a]HH) +I6X H13 H(C[6a]C[5,6a]C[6a]) +I6X H14 H(C[6a]C[6a]2) +I6X H15 H(C[6a]C[6a]2) +I6X H201 H(NC[5]H) +I6X H202 H(NC[5]H) +I6X H23 H(C[6a]C[6a]2) +I6X H24 H(C[6a]C[6a]2) +I6X H25 H(C[6a]C[6a]2) +I6X H27 H(C[6a]C[6a]2) +I6X H29 H(C[6a]C[6a]2) +I6X H31 H(C[6a]C[6a]N[6a]) +I6X H33 H(C[6a]C[6a]N[6a]) +I6X H361 H(CCHH) +I6X H362 H(CCHH) +I6X H363 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -I6X C1 C2 SINGLE n 1.506 0.0134 1.506 0.0134 -I6X C2 N3 SINGLE n 1.483 0.0100 1.483 0.0100 -I6X N3 C4 SINGLE y 1.365 0.0105 1.365 0.0105 -I6X N3 C8 SINGLE y 1.419 0.0200 1.419 0.0200 -I6X C4 C5 DOUBLE y 1.389 0.0100 1.389 0.0100 -I6X C5 C6 SINGLE y 1.389 0.0100 1.389 0.0100 -I6X C5 C11 SINGLE n 1.528 0.0100 1.528 0.0100 -I6X C6 C7 DOUBLE y 1.392 0.0100 1.392 0.0100 -I6X C7 C8 SINGLE y 1.443 0.0100 1.443 0.0100 -I6X C7 C10 SINGLE n 1.507 0.0128 1.507 0.0128 -I6X C8 O9 DOUBLE n 1.233 0.0100 1.233 0.0100 -I6X C11 C12 SINGLE n 1.526 0.0100 1.526 0.0100 -I6X C11 N19 SINGLE n 1.483 0.0100 1.483 0.0100 -I6X C11 C22 SINGLE n 1.528 0.0100 1.528 0.0100 -I6X C12 C13 DOUBLE y 1.384 0.0100 1.384 0.0100 -I6X C12 C17 SINGLE y 1.390 0.0114 1.390 0.0114 -I6X C13 C14 SINGLE y 1.388 0.0100 1.388 0.0100 -I6X C14 C15 DOUBLE y 1.384 0.0100 1.384 0.0100 -I6X C15 C16 SINGLE y 1.380 0.0128 1.380 0.0128 -I6X C16 C17 DOUBLE y 1.391 0.0111 1.391 0.0111 -I6X C16 F21 SINGLE n 1.343 0.0100 1.343 0.0100 -I6X C17 C18 SINGLE n 1.469 0.0200 1.469 0.0200 -I6X C18 N19 DOUBLE n 1.287 0.0158 1.287 0.0158 -I6X C18 N20 SINGLE n 1.412 0.0200 1.412 0.0200 -I6X C22 C23 DOUBLE y 1.391 0.0100 1.391 0.0100 -I6X C22 C27 SINGLE y 1.391 0.0100 1.391 0.0100 -I6X C23 C24 SINGLE y 1.386 0.0100 1.386 0.0100 -I6X C24 C25 DOUBLE y 1.379 0.0184 1.379 0.0184 -I6X C25 C26 SINGLE y 1.392 0.0100 1.392 0.0100 -I6X C26 C27 DOUBLE y 1.399 0.0100 1.399 0.0100 -I6X C26 C28 SINGLE n 1.483 0.0100 1.483 0.0100 -I6X C28 C29 DOUBLE y 1.391 0.0108 1.391 0.0108 -I6X C28 C33 SINGLE y 1.389 0.0100 1.389 0.0100 -I6X C29 C30 SINGLE y 1.390 0.0116 1.390 0.0116 -I6X C30 C31 DOUBLE y 1.394 0.0100 1.394 0.0100 -I6X C30 C34 SINGLE n 1.439 0.0100 1.439 0.0100 -I6X C31 N32 SINGLE y 1.333 0.0100 1.333 0.0100 -I6X N32 C33 DOUBLE y 1.336 0.0100 1.336 0.0100 -I6X C34 C35 TRIPLE n 1.192 0.0100 1.192 0.0100 -I6X C35 C36 SINGLE n 1.461 0.0100 1.461 0.0100 -I6X C1 H11C SINGLE n 1.089 0.0100 0.971 0.0200 -I6X C1 H12C SINGLE n 1.089 0.0100 0.971 0.0200 -I6X C1 H13C SINGLE n 1.089 0.0100 0.971 0.0200 -I6X C2 H21C SINGLE n 1.089 0.0100 0.975 0.0200 -I6X C2 H22C SINGLE n 1.089 0.0100 0.975 0.0200 -I6X C4 H4 SINGLE n 1.082 0.0130 0.945 0.0200 -I6X C6 H6 SINGLE n 1.082 0.0130 0.943 0.0129 -I6X C10 H101 SINGLE n 1.089 0.0100 0.971 0.0135 -I6X C10 H102 SINGLE n 1.089 0.0100 0.971 0.0135 -I6X C10 H103 SINGLE n 1.089 0.0100 0.971 0.0135 -I6X C13 H13 SINGLE n 1.082 0.0130 0.945 0.0189 -I6X C14 H14 SINGLE n 1.082 0.0130 0.943 0.0183 -I6X C15 H15 SINGLE n 1.082 0.0130 0.942 0.0100 -I6X N20 H201 SINGLE n 1.036 0.0160 0.901 0.0200 -I6X N20 H202 SINGLE n 1.036 0.0160 0.901 0.0200 -I6X N20 H203 SINGLE n 1.036 0.0160 0.901 0.0200 -I6X C23 H23 SINGLE n 1.082 0.0130 0.937 0.0100 -I6X C24 H24 SINGLE n 1.082 0.0130 0.945 0.0184 -I6X C25 H25 SINGLE n 1.082 0.0130 0.945 0.0170 -I6X C27 H27 SINGLE n 1.082 0.0130 0.951 0.0159 -I6X C29 H29 SINGLE n 1.082 0.0130 0.942 0.0131 -I6X C31 H31 SINGLE n 1.082 0.0130 0.943 0.0200 -I6X C33 H33 SINGLE n 1.082 0.0130 0.939 0.0102 -I6X C36 H361 SINGLE n 1.089 0.0100 0.971 0.0200 -I6X C36 H362 SINGLE n 1.089 0.0100 0.971 0.0200 -I6X C36 H363 SINGLE n 1.089 0.0100 0.971 0.0200 +I6X C1 C2 SINGLE n 1.508 0.0153 1.508 0.0153 +I6X C2 N3 SINGLE n 1.482 0.0100 1.482 0.0100 +I6X N3 C4 SINGLE y 1.376 0.0100 1.376 0.0100 +I6X N3 C8 SINGLE y 1.389 0.0200 1.389 0.0200 +I6X C4 C5 DOUBLE y 1.389 0.0100 1.389 0.0100 +I6X C5 C6 SINGLE y 1.405 0.0184 1.405 0.0184 +I6X C5 C11 SINGLE n 1.528 0.0100 1.528 0.0100 +I6X C6 C7 DOUBLE y 1.391 0.0100 1.391 0.0100 +I6X C7 C8 SINGLE y 1.392 0.0111 1.392 0.0111 +I6X C7 C10 SINGLE n 1.506 0.0109 1.506 0.0109 +I6X C8 O9 DOUBLE n 1.232 0.0100 1.232 0.0100 +I6X C11 C12 SINGLE n 1.514 0.0100 1.514 0.0100 +I6X C11 N19 SINGLE n 1.482 0.0111 1.482 0.0111 +I6X C11 C22 SINGLE n 1.528 0.0100 1.528 0.0100 +I6X C12 C13 DOUBLE y 1.382 0.0100 1.382 0.0100 +I6X C12 C17 SINGLE y 1.385 0.0100 1.385 0.0100 +I6X C13 C14 SINGLE y 1.389 0.0100 1.389 0.0100 +I6X C14 C15 DOUBLE y 1.384 0.0100 1.384 0.0100 +I6X C15 C16 SINGLE y 1.377 0.0100 1.377 0.0100 +I6X C16 C17 DOUBLE y 1.388 0.0100 1.388 0.0100 +I6X C16 F21 SINGLE n 1.345 0.0100 1.345 0.0100 +I6X C17 C18 SINGLE n 1.477 0.0140 1.477 0.0140 +I6X C18 N19 DOUBLE n 1.301 0.0200 1.301 0.0200 +I6X C18 N20 SINGLE n 1.321 0.0167 1.321 0.0167 +I6X C22 C23 DOUBLE y 1.393 0.0100 1.393 0.0100 +I6X C22 C27 SINGLE y 1.387 0.0126 1.387 0.0126 +I6X C23 C24 SINGLE y 1.387 0.0101 1.387 0.0101 +I6X C24 C25 DOUBLE y 1.384 0.0100 1.384 0.0100 +I6X C25 C26 SINGLE y 1.393 0.0106 1.393 0.0106 +I6X C26 C27 DOUBLE y 1.399 0.0100 1.399 0.0100 +I6X C26 C28 SINGLE n 1.487 0.0100 1.487 0.0100 +I6X C28 C29 DOUBLE y 1.392 0.0100 1.392 0.0100 +I6X C28 C33 SINGLE y 1.391 0.0124 1.391 0.0124 +I6X C29 C30 SINGLE y 1.393 0.0100 1.393 0.0100 +I6X C30 C31 DOUBLE y 1.393 0.0147 1.393 0.0147 +I6X C30 C34 SINGLE n 1.436 0.0100 1.436 0.0100 +I6X C31 N32 SINGLE y 1.332 0.0176 1.332 0.0176 +I6X N32 C33 DOUBLE y 1.340 0.0144 1.340 0.0144 +I6X C34 C35 TRIPLE n 1.193 0.0100 1.193 0.0100 +I6X C35 C36 SINGLE n 1.460 0.0100 1.460 0.0100 +I6X C1 H11C SINGLE n 1.092 0.0100 0.970 0.0200 +I6X C1 H12C SINGLE n 1.092 0.0100 0.970 0.0200 +I6X C1 H13C SINGLE n 1.092 0.0100 0.970 0.0200 +I6X C2 H21C SINGLE n 1.092 0.0100 0.978 0.0177 +I6X C2 H22C SINGLE n 1.092 0.0100 0.978 0.0177 +I6X C4 H4 SINGLE n 1.085 0.0150 0.947 0.0200 +I6X C6 H6 SINGLE n 1.085 0.0150 0.946 0.0194 +I6X C10 H101 SINGLE n 1.092 0.0100 0.972 0.0144 +I6X C10 H102 SINGLE n 1.092 0.0100 0.972 0.0144 +I6X C10 H103 SINGLE n 1.092 0.0100 0.972 0.0144 +I6X C13 H13 SINGLE n 1.085 0.0150 0.945 0.0200 +I6X C14 H14 SINGLE n 1.085 0.0150 0.941 0.0108 +I6X C15 H15 SINGLE n 1.085 0.0150 0.940 0.0100 +I6X N20 H201 SINGLE n 1.013 0.0120 0.916 0.0200 +I6X N20 H202 SINGLE n 1.013 0.0120 0.916 0.0200 +I6X C23 H23 SINGLE n 1.085 0.0150 0.948 0.0200 +I6X C24 H24 SINGLE n 1.085 0.0150 0.945 0.0197 +I6X C25 H25 SINGLE n 1.085 0.0150 0.945 0.0176 +I6X C27 H27 SINGLE n 1.085 0.0150 0.951 0.0141 +I6X C29 H29 SINGLE n 1.085 0.0150 0.942 0.0100 +I6X C31 H31 SINGLE n 1.085 0.0150 0.944 0.0200 +I6X C33 H33 SINGLE n 1.085 0.0150 0.943 0.0100 +I6X C36 H361 SINGLE n 1.092 0.0100 0.971 0.0200 +I6X C36 H362 SINGLE n 1.092 0.0100 0.971 0.0200 +I6X C36 H363 SINGLE n 1.092 0.0100 0.971 0.0200 loop_ _chem_comp_angle.comp_id @@ -166,118 +231,115 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -I6X C2 C1 H11C 109.639 1.67 -I6X C2 C1 H12C 109.639 1.67 -I6X C2 C1 H13C 109.639 1.67 -I6X H11C C1 H12C 109.243 2.31 -I6X H11C C1 H13C 109.243 2.31 -I6X H12C C1 H13C 109.243 2.31 -I6X C1 C2 N3 112.051 1.50 -I6X C1 C2 H21C 109.451 1.50 -I6X C1 C2 H22C 109.451 1.50 -I6X N3 C2 H21C 108.980 1.50 -I6X N3 C2 H22C 108.980 1.50 -I6X H21C C2 H22C 107.920 1.92 -I6X C2 N3 C4 120.838 1.50 -I6X C2 N3 C8 116.889 1.50 -I6X C4 N3 C8 122.273 1.50 -I6X N3 C4 C5 119.982 3.00 -I6X N3 C4 H4 119.994 1.50 -I6X C5 C4 H4 120.024 1.50 -I6X C4 C5 C6 119.344 1.66 -I6X C4 C5 C11 120.328 1.79 -I6X C6 C5 C11 120.328 1.79 -I6X C5 C6 C7 121.471 1.50 -I6X C5 C6 H6 119.418 1.50 -I6X C7 C6 H6 119.111 1.50 -I6X C6 C7 C8 119.465 1.74 -I6X C6 C7 C10 121.293 1.50 -I6X C8 C7 C10 119.242 1.50 -I6X N3 C8 C7 117.465 1.50 -I6X N3 C8 O9 118.308 1.50 -I6X C7 C8 O9 124.227 1.50 -I6X C7 C10 H101 109.466 1.50 -I6X C7 C10 H102 109.466 1.50 -I6X C7 C10 H103 109.466 1.50 -I6X H101 C10 H102 109.348 1.50 -I6X H101 C10 H103 109.348 1.50 -I6X H102 C10 H103 109.348 1.50 -I6X C5 C11 C12 112.482 1.92 -I6X C5 C11 N19 110.227 2.19 -I6X C5 C11 C22 112.999 2.57 -I6X C12 C11 N19 104.932 1.50 -I6X C12 C11 C22 112.482 1.92 -I6X N19 C11 C22 110.227 2.19 -I6X C11 C12 C13 128.708 1.50 -I6X C11 C12 C17 110.780 1.50 -I6X C13 C12 C17 120.512 1.50 -I6X C12 C13 C14 119.181 1.50 -I6X C12 C13 H13 120.224 1.50 -I6X C14 C13 H13 120.595 1.50 -I6X C13 C14 C15 120.914 1.50 -I6X C13 C14 H14 119.104 1.50 -I6X C15 C14 H14 119.983 1.52 -I6X C14 C15 C16 119.896 1.50 -I6X C14 C15 H15 120.882 1.50 -I6X C16 C15 H15 119.222 1.73 -I6X C15 C16 C17 119.010 1.50 -I6X C15 C16 F21 119.057 1.50 -I6X C17 C16 F21 121.933 1.50 -I6X C12 C17 C16 120.480 1.50 -I6X C12 C17 C18 108.523 1.95 -I6X C16 C17 C18 131.004 2.35 -I6X C17 C18 N19 115.228 2.70 -I6X C17 C18 N20 122.386 3.00 -I6X N19 C18 N20 122.386 3.00 -I6X C11 N19 C18 107.937 1.96 -I6X C18 N20 H201 109.749 1.50 -I6X C18 N20 H202 109.749 1.50 -I6X C18 N20 H203 109.749 1.50 -I6X H201 N20 H202 109.219 1.50 -I6X H201 N20 H203 109.219 1.50 -I6X H202 N20 H203 109.219 1.50 -I6X C11 C22 C23 120.455 1.79 -I6X C11 C22 C27 120.455 1.79 -I6X C23 C22 C27 119.090 1.50 -I6X C22 C23 C24 120.833 1.50 -I6X C22 C23 H23 119.598 1.50 -I6X C24 C23 H23 119.569 1.50 -I6X C23 C24 C25 120.745 1.50 -I6X C23 C24 H24 119.596 1.50 -I6X C25 C24 H24 119.659 1.50 -I6X C24 C25 C26 121.074 1.50 -I6X C24 C25 H25 119.542 1.50 -I6X C26 C25 H25 119.384 1.50 -I6X C25 C26 C27 118.145 1.50 -I6X C25 C26 C28 121.171 1.50 -I6X C27 C26 C28 120.684 1.52 -I6X C22 C27 C26 120.112 1.53 -I6X C22 C27 H27 120.202 1.50 -I6X C26 C27 H27 119.686 1.50 -I6X C26 C28 C29 121.055 1.53 -I6X C26 C28 C33 122.239 1.50 -I6X C29 C28 C33 116.705 1.50 -I6X C28 C29 C30 120.039 1.50 -I6X C28 C29 H29 120.091 1.50 -I6X C30 C29 H29 119.870 1.50 -I6X C29 C30 C31 117.732 1.50 -I6X C29 C30 C34 121.080 1.50 -I6X C31 C30 C34 121.187 1.50 -I6X C30 C31 N32 123.994 1.50 -I6X C30 C31 H31 117.934 1.50 -I6X N32 C31 H31 118.072 1.50 -I6X C31 N32 C33 116.765 1.50 -I6X C28 C33 N32 124.764 1.50 -I6X C28 C33 H33 117.741 1.50 -I6X N32 C33 H33 117.495 1.50 -I6X C30 C34 C35 177.148 2.11 -I6X C34 C35 C36 180.000 3.00 -I6X C35 C36 H361 110.050 1.66 -I6X C35 C36 H362 110.050 1.66 -I6X C35 C36 H363 110.050 1.66 -I6X H361 C36 H362 109.163 2.69 -I6X H361 C36 H363 109.163 2.69 -I6X H362 C36 H363 109.163 2.69 +I6X C2 C1 H11C 109.562 1.50 +I6X C2 C1 H12C 109.562 1.50 +I6X C2 C1 H13C 109.562 1.50 +I6X H11C C1 H12C 109.281 3.00 +I6X H11C C1 H13C 109.281 3.00 +I6X H12C C1 H13C 109.281 3.00 +I6X C1 C2 N3 112.082 1.50 +I6X C1 C2 H21C 109.327 1.50 +I6X C1 C2 H22C 109.327 1.50 +I6X N3 C2 H21C 108.972 1.50 +I6X N3 C2 H22C 108.972 1.50 +I6X H21C C2 H22C 107.898 2.07 +I6X C2 N3 C4 120.779 1.50 +I6X C2 N3 C8 116.656 1.50 +I6X C4 N3 C8 122.565 1.50 +I6X N3 C4 C5 119.176 1.50 +I6X N3 C4 H4 120.436 1.53 +I6X C5 C4 H4 120.388 1.50 +I6X C4 C5 C6 119.565 2.58 +I6X C4 C5 C11 120.140 2.82 +I6X C6 C5 C11 120.295 2.08 +I6X C5 C6 C7 121.872 1.50 +I6X C5 C6 H6 119.206 1.50 +I6X C7 C6 H6 118.922 1.50 +I6X C6 C7 C8 119.225 1.50 +I6X C6 C7 C10 121.364 2.01 +I6X C8 C7 C10 119.411 1.50 +I6X N3 C8 C7 117.596 1.50 +I6X N3 C8 O9 118.382 1.76 +I6X C7 C8 O9 124.022 1.50 +I6X C7 C10 H101 109.466 1.50 +I6X C7 C10 H102 109.466 1.50 +I6X C7 C10 H103 109.466 1.50 +I6X H101 C10 H102 109.334 1.91 +I6X H101 C10 H103 109.334 1.91 +I6X H102 C10 H103 109.334 1.91 +I6X C5 C11 C12 110.612 3.00 +I6X C5 C11 N19 109.449 3.00 +I6X C5 C11 C22 112.499 3.00 +I6X C12 C11 N19 104.679 3.00 +I6X C12 C11 C22 110.612 3.00 +I6X N19 C11 C22 109.449 3.00 +I6X C11 C12 C13 128.876 1.50 +I6X C11 C12 C17 110.579 1.50 +I6X C13 C12 C17 120.545 1.50 +I6X C12 C13 C14 119.159 1.50 +I6X C12 C13 H13 120.285 1.50 +I6X C14 C13 H13 120.556 1.50 +I6X C13 C14 C15 120.948 1.50 +I6X C13 C14 H14 119.267 1.50 +I6X C15 C14 H14 119.785 1.50 +I6X C14 C15 C16 119.640 1.50 +I6X C14 C15 H15 120.631 1.50 +I6X C16 C15 H15 119.729 1.71 +I6X C15 C16 C17 119.110 1.50 +I6X C15 C16 F21 118.794 1.72 +I6X C17 C16 F21 122.095 1.50 +I6X C12 C17 C16 120.597 1.50 +I6X C12 C17 C18 106.891 1.50 +I6X C16 C17 C18 132.512 3.00 +I6X C17 C18 N19 115.336 2.11 +I6X C17 C18 N20 123.294 1.50 +I6X N19 C18 N20 121.370 3.00 +I6X C11 N19 C18 108.128 3.00 +I6X C18 N20 H201 120.142 1.79 +I6X C18 N20 H202 120.142 1.79 +I6X H201 N20 H202 119.716 3.00 +I6X C11 C22 C23 120.716 2.08 +I6X C11 C22 C27 120.716 2.08 +I6X C23 C22 C27 118.568 1.50 +I6X C22 C23 C24 120.213 1.50 +I6X C22 C23 H23 119.878 1.50 +I6X C24 C23 H23 119.909 1.50 +I6X C23 C24 C25 120.331 1.50 +I6X C23 C24 H24 119.809 1.50 +I6X C25 C24 H24 119.859 1.50 +I6X C24 C25 C26 120.570 1.50 +I6X C24 C25 H25 119.789 1.50 +I6X C26 C25 H25 119.641 1.50 +I6X C25 C26 C27 117.713 1.50 +I6X C25 C26 C28 121.394 1.50 +I6X C27 C26 C28 120.893 2.79 +I6X C22 C27 C26 122.604 2.32 +I6X C22 C27 H27 118.964 1.50 +I6X C26 C27 H27 118.431 1.50 +I6X C26 C28 C29 121.939 1.50 +I6X C26 C28 C33 121.856 1.50 +I6X C29 C28 C33 116.205 1.50 +I6X C28 C29 C30 121.099 1.50 +I6X C28 C29 H29 119.339 1.50 +I6X C30 C29 H29 119.562 1.50 +I6X C29 C30 C31 117.567 1.50 +I6X C29 C30 C34 121.629 1.67 +I6X C31 C30 C34 120.805 1.67 +I6X C30 C31 N32 123.652 1.50 +I6X C30 C31 H31 118.220 1.50 +I6X N32 C31 H31 118.129 1.50 +I6X C31 N32 C33 117.277 2.04 +I6X C28 C33 N32 124.201 1.50 +I6X C28 C33 H33 117.995 1.50 +I6X N32 C33 H33 117.804 1.50 +I6X C30 C34 C35 180.000 3.00 +I6X C34 C35 C36 180.000 3.00 +I6X C35 C36 H361 110.131 2.00 +I6X C35 C36 H362 110.131 2.00 +I6X C35 C36 H363 110.131 2.00 +I6X H361 C36 H362 108.952 3.00 +I6X H361 C36 H363 108.952 3.00 +I6X H362 C36 H363 108.952 3.00 loop_ _chem_comp_tor.comp_id @@ -289,44 +351,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -I6X sp3_sp3_1 H11C C1 C2 N3 180.000 10.0 3 -I6X sp2_sp3_5 C13 C12 C11 C5 -60.000 10.0 6 -I6X sp2_sp3_26 C18 N19 C11 C5 120.000 10.0 6 -I6X sp2_sp3_28 C23 C22 C11 C5 150.000 10.0 6 -I6X const_sp2_sp2_7 C11 C12 C13 C14 180.000 5.0 2 -I6X const_sp2_sp2_2 C11 C12 C17 C16 180.000 5.0 2 -I6X const_sp2_sp2_9 C12 C13 C14 C15 0.000 5.0 2 -I6X const_13 C13 C14 C15 C16 0.000 10.0 2 -I6X const_18 C14 C15 C16 F21 180.000 10.0 2 -I6X const_23 F21 C16 C17 C12 180.000 10.0 2 -I6X sp2_sp2_2 C12 C17 C18 N20 180.000 5.0 2 -I6X sp2_sp2_6 N20 C18 N19 C11 180.000 5.0 2 -I6X sp2_sp3_34 C17 C18 N20 H201 150.000 10.0 6 -I6X sp2_sp3_8 C4 N3 C2 C1 -90.000 10.0 6 -I6X const_27 C11 C22 C23 C24 180.000 10.0 2 -I6X const_87 C11 C22 C27 C26 180.000 10.0 2 -I6X const_29 C22 C23 C24 C25 0.000 10.0 2 -I6X const_33 C23 C24 C25 C26 0.000 10.0 2 -I6X const_37 C24 C25 C26 C27 0.000 10.0 2 -I6X const_41 C25 C26 C27 C22 0.000 10.0 2 -I6X sp2_sp2_7 C25 C26 C28 C29 180.000 5.0 2 -I6X const_47 C26 C28 C29 C30 180.000 10.0 2 -I6X const_91 C26 C28 C33 N32 180.000 10.0 2 -I6X const_50 C28 C29 C30 C34 180.000 10.0 2 -I6X const_55 C34 C30 C31 N32 180.000 10.0 2 -I6X other_tor_1 C35 C34 C30 C29 90.000 10.0 1 -I6X const_62 C5 C4 N3 C2 180.000 10.0 2 -I6X const_84 O9 C8 N3 C2 0.000 10.0 2 -I6X const_57 C30 C31 N32 C33 0.000 10.0 2 -I6X const_59 C28 C33 N32 C31 0.000 10.0 2 -I6X other_tor_3 C30 C34 C35 C36 180.000 10.0 1 -I6X sp3_sp3_10 C34 C35 C36 H361 180.000 10.0 3 -I6X const_65 N3 C4 C5 C6 0.000 10.0 2 -I6X sp2_sp3_13 C4 C5 C11 C12 150.000 10.0 6 -I6X const_69 C4 C5 C6 C7 0.000 10.0 2 -I6X const_74 C5 C6 C7 C10 180.000 10.0 2 -I6X const_80 C10 C7 C8 O9 0.000 10.0 2 -I6X sp2_sp3_19 C6 C7 C10 H101 150.000 10.0 6 +I6X sp3_sp3_1 H11C C1 C2 N3 180.000 10.0 3 +I6X sp2_sp3_1 C13 C12 C11 C5 -60.000 20.0 6 +I6X sp2_sp3_2 C18 N19 C11 C5 120.000 20.0 6 +I6X sp2_sp3_3 C23 C22 C11 C5 150.000 20.0 6 +I6X const_0 C11 C12 C13 C14 180.000 0.0 1 +I6X const_1 C11 C12 C17 C16 180.000 0.0 1 +I6X const_2 C12 C13 C14 C15 0.000 0.0 1 +I6X const_3 C13 C14 C15 C16 0.000 0.0 1 +I6X const_4 C14 C15 C16 F21 180.000 0.0 1 +I6X const_5 F21 C16 C17 C12 180.000 0.0 1 +I6X sp2_sp2_1 C12 C17 C18 N20 180.000 5.0 1 +I6X sp2_sp2_2 N20 C18 N19 C11 180.000 5.0 1 +I6X sp2_sp2_3 C17 C18 N20 H201 180.000 5.0 2 +I6X sp2_sp3_4 C4 N3 C2 C1 -90.000 20.0 6 +I6X const_6 C11 C22 C23 C24 180.000 0.0 1 +I6X const_7 C11 C22 C27 C26 180.000 0.0 1 +I6X const_8 C22 C23 C24 C25 0.000 0.0 1 +I6X const_9 C23 C24 C25 C26 0.000 0.0 1 +I6X const_10 C24 C25 C26 C27 0.000 0.0 1 +I6X const_11 C25 C26 C27 C22 0.000 0.0 1 +I6X sp2_sp2_4 C25 C26 C28 C29 180.000 5.0 2 +I6X const_12 C26 C28 C29 C30 180.000 0.0 1 +I6X const_13 C26 C28 C33 N32 180.000 0.0 1 +I6X const_14 C28 C29 C30 C34 180.000 0.0 1 +I6X const_15 C34 C30 C31 N32 180.000 0.0 1 +I6X const_16 C5 C4 N3 C2 180.000 0.0 1 +I6X const_17 O9 C8 N3 C2 0.000 0.0 1 +I6X const_18 C30 C31 N32 C33 0.000 0.0 1 +I6X const_19 C28 C33 N32 C31 0.000 0.0 1 +I6X const_20 N3 C4 C5 C6 0.000 0.0 1 +I6X sp2_sp3_5 C4 C5 C11 C12 150.000 20.0 6 +I6X const_21 C4 C5 C6 C7 0.000 0.0 1 +I6X const_22 C5 C6 C7 C10 180.000 0.0 1 +I6X const_23 C10 C7 C8 O9 0.000 0.0 1 +I6X sp2_sp3_6 C6 C7 C10 H101 150.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -343,57 +402,96 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -I6X plan-1 C11 0.020 -I6X plan-1 C12 0.020 -I6X plan-1 C13 0.020 -I6X plan-1 C14 0.020 -I6X plan-1 C15 0.020 -I6X plan-1 C16 0.020 -I6X plan-1 C17 0.020 -I6X plan-1 C18 0.020 -I6X plan-1 F21 0.020 -I6X plan-1 H13 0.020 -I6X plan-1 H14 0.020 -I6X plan-1 H15 0.020 -I6X plan-2 C11 0.020 -I6X plan-2 C22 0.020 -I6X plan-2 C23 0.020 -I6X plan-2 C24 0.020 -I6X plan-2 C25 0.020 -I6X plan-2 C26 0.020 -I6X plan-2 C27 0.020 -I6X plan-2 C28 0.020 -I6X plan-2 H23 0.020 -I6X plan-2 H24 0.020 -I6X plan-2 H25 0.020 -I6X plan-2 H27 0.020 -I6X plan-3 C26 0.020 -I6X plan-3 C28 0.020 -I6X plan-3 C29 0.020 -I6X plan-3 C30 0.020 -I6X plan-3 C31 0.020 -I6X plan-3 C33 0.020 -I6X plan-3 C34 0.020 -I6X plan-3 H29 0.020 -I6X plan-3 H31 0.020 -I6X plan-3 H33 0.020 -I6X plan-3 N32 0.020 -I6X plan-4 C10 0.020 -I6X plan-4 C11 0.020 -I6X plan-4 C2 0.020 -I6X plan-4 C4 0.020 -I6X plan-4 C5 0.020 -I6X plan-4 C6 0.020 -I6X plan-4 C7 0.020 -I6X plan-4 C8 0.020 -I6X plan-4 H4 0.020 -I6X plan-4 H6 0.020 -I6X plan-4 N3 0.020 -I6X plan-4 O9 0.020 -I6X plan-5 C17 0.020 -I6X plan-5 C18 0.020 -I6X plan-5 N19 0.020 -I6X plan-5 N20 0.020 +I6X plan-1 C11 0.020 +I6X plan-1 C12 0.020 +I6X plan-1 C13 0.020 +I6X plan-1 C14 0.020 +I6X plan-1 C15 0.020 +I6X plan-1 C16 0.020 +I6X plan-1 C17 0.020 +I6X plan-1 C18 0.020 +I6X plan-1 F21 0.020 +I6X plan-1 H13 0.020 +I6X plan-1 H14 0.020 +I6X plan-1 H15 0.020 +I6X plan-2 C11 0.020 +I6X plan-2 C22 0.020 +I6X plan-2 C23 0.020 +I6X plan-2 C24 0.020 +I6X plan-2 C25 0.020 +I6X plan-2 C26 0.020 +I6X plan-2 C27 0.020 +I6X plan-2 C28 0.020 +I6X plan-2 H23 0.020 +I6X plan-2 H24 0.020 +I6X plan-2 H25 0.020 +I6X plan-2 H27 0.020 +I6X plan-3 C26 0.020 +I6X plan-3 C28 0.020 +I6X plan-3 C29 0.020 +I6X plan-3 C30 0.020 +I6X plan-3 C31 0.020 +I6X plan-3 C33 0.020 +I6X plan-3 C34 0.020 +I6X plan-3 H29 0.020 +I6X plan-3 H31 0.020 +I6X plan-3 H33 0.020 +I6X plan-3 N32 0.020 +I6X plan-4 C10 0.020 +I6X plan-4 C11 0.020 +I6X plan-4 C2 0.020 +I6X plan-4 C4 0.020 +I6X plan-4 C5 0.020 +I6X plan-4 C6 0.020 +I6X plan-4 C7 0.020 +I6X plan-4 C8 0.020 +I6X plan-4 H4 0.020 +I6X plan-4 H6 0.020 +I6X plan-4 N3 0.020 +I6X plan-4 O9 0.020 +I6X plan-5 C17 0.020 +I6X plan-5 C18 0.020 +I6X plan-5 N19 0.020 +I6X plan-5 N20 0.020 +I6X plan-6 C18 0.020 +I6X plan-6 H201 0.020 +I6X plan-6 H202 0.020 +I6X plan-6 N20 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +I6X ring-1 C11 NO +I6X ring-1 C12 NO +I6X ring-1 C17 NO +I6X ring-1 C18 NO +I6X ring-1 N19 NO +I6X ring-2 C12 YES +I6X ring-2 C13 YES +I6X ring-2 C14 YES +I6X ring-2 C15 YES +I6X ring-2 C16 YES +I6X ring-2 C17 YES +I6X ring-3 C22 YES +I6X ring-3 C23 YES +I6X ring-3 C24 YES +I6X ring-3 C25 YES +I6X ring-3 C26 YES +I6X ring-3 C27 YES +I6X ring-4 C28 YES +I6X ring-4 C29 YES +I6X ring-4 C30 YES +I6X ring-4 C31 YES +I6X ring-4 N32 YES +I6X ring-4 C33 YES +I6X ring-5 N3 YES +I6X ring-5 C4 YES +I6X ring-5 C5 YES +I6X ring-5 C6 YES +I6X ring-5 C7 YES +I6X ring-5 C8 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -401,20 +499,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -I6X SMILES ACDLabs 12.01 O=C1C(=CC(=CN1CC)C3(N=C(N)c2c3cccc2F)c5cccc(c4cc(C#CC)cnc4)c5)C -I6X InChI InChI 1.03 InChI=1S/C30H25FN4O/c1-4-8-20-14-22(17-33-16-20)21-9-6-10-23(15-21)30(24-13-19(3)29(36)35(5-2)18-24)25-11-7-12-26(31)27(25)28(32)34-30/h6-7,9-18H,5H2,1-3H3,(H2,32,34)/t30-/m0/s1 -I6X InChIKey InChI 1.03 TUGLMYZSOPKJOA-PMERELPUSA-N -I6X SMILES_CANONICAL CACTVS 3.385 CCN1C=C(C=C(C)C1=O)[C@@]2(N=C(N)c3c(F)cccc23)c4cccc(c4)c5cncc(c5)C#CC -I6X SMILES CACTVS 3.385 CCN1C=C(C=C(C)C1=O)[C]2(N=C(N)c3c(F)cccc23)c4cccc(c4)c5cncc(c5)C#CC -I6X SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 CCN1C=C(C=C(C1=O)C)[C@]2(c3cccc(c3C(=N2)N)F)c4cccc(c4)c5cc(cnc5)C#CC -I6X SMILES "OpenEye OEToolkits" 1.9.2 CCN1C=C(C=C(C1=O)C)C2(c3cccc(c3C(=N2)N)F)c4cccc(c4)c5cc(cnc5)C#CC +I6X SMILES ACDLabs 12.01 "O=C1C(=CC(=CN1CC)C3(N=C(N)c2c3cccc2F)c5cccc(c4cc(C#CC)cnc4)c5)C" +I6X InChI InChI 1.03 "InChI=1S/C30H25FN4O/c1-4-8-20-14-22(17-33-16-20)21-9-6-10-23(15-21)30(24-13-19(3)29(36)35(5-2)18-24)25-11-7-12-26(31)27(25)28(32)34-30/h6-7,9-18H,5H2,1-3H3,(H2,32,34)/t30-/m0/s1" +I6X InChIKey InChI 1.03 TUGLMYZSOPKJOA-PMERELPUSA-N +I6X SMILES_CANONICAL CACTVS 3.385 "CCN1C=C(C=C(C)C1=O)[C@@]2(N=C(N)c3c(F)cccc23)c4cccc(c4)c5cncc(c5)C#CC" +I6X SMILES CACTVS 3.385 "CCN1C=C(C=C(C)C1=O)[C]2(N=C(N)c3c(F)cccc23)c4cccc(c4)c5cncc(c5)C#CC" +I6X SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN1C=C(C=C(C1=O)C)[C@]2(c3cccc(c3C(=N2)N)F)c4cccc(c4)c5cc(cnc5)C#CC" +I6X SMILES "OpenEye OEToolkits" 1.9.2 "CCN1C=C(C=C(C1=O)C)C2(c3cccc(c3C(=N2)N)F)c4cccc(c4)c5cc(cnc5)C#CC" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -I6X acedrg 243 "dictionary generator" -I6X acedrg_database 11 "data source" -I6X rdkit 2017.03.2 "Chemoinformatics tool" -I6X refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +I6X acedrg 326 "dictionary generator" +I6X acedrg_database 12 "data source" +I6X rdkit 2023.03.3 "Chemoinformatics tool" +I6X servalcat 0.4.120 'optimization tool' diff --git a/i/I9H.cif b/i/I9H.cif index 64a57142f..1eb897861 100644 --- a/i/I9H.cif +++ b/i/I9H.cif @@ -13,135 +13,196 @@ data_comp_I9H loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -I9H CAG C CR16 0 14.747 -16.142 -5.590 -I9H CAL C CR16 0 15.214 -17.439 -5.443 -I9H CAR C CR6 0 14.413 -18.379 -4.829 -I9H CL1 CL CL 0 14.997 -20.008 -4.642 -I9H CAM C CR16 0 13.158 -18.051 -4.362 -I9H CAH C CR16 0 12.695 -16.754 -4.512 -I9H CAC C CR6 0 13.479 -15.774 -5.128 -I9H CAA C CR5 0 12.979 -14.399 -5.285 -I9H NAD N NRD5 0 13.518 -13.565 -6.110 -I9H CAB C CH1 0 11.800 -13.815 -4.530 -I9H NAF N N 0 11.907 -13.910 -3.057 -I9H CAK C CH2 0 10.686 -14.395 -2.364 -I9H CAQ C CH3 0 9.917 -13.266 -1.730 -I9H CAJ C C 0 13.044 -13.566 -2.387 -I9H OAP O O 0 13.955 -12.926 -2.907 -I9H CAO C CH2 0 13.228 -14.046 -0.966 -I9H OAU O OH1 0 14.507 -13.722 -0.458 -I9H CAE C CH2 0 11.763 -12.360 -5.028 -I9H NAI N NR5 0 12.933 -12.314 -5.914 -I9H CAN C C 0 13.423 -11.182 -6.501 -I9H NAT N N 0 12.870 -10.038 -6.182 -I9H CAX C CSP 0 13.299 -8.882 -6.657 -I9H NBA N NSP 0 13.557 -7.870 -7.135 -I9H NAS N NH1 0 14.472 -11.344 -7.366 -I9H CAW C CR6 0 14.548 -11.081 -8.759 -I9H CAY C CR16 0 15.803 -10.860 -9.319 -I9H CAZ C CR16 0 13.412 -11.039 -9.561 -I9H CBC C CR16 0 13.542 -10.776 -10.916 -I9H CBD C CR16 0 14.783 -10.556 -11.486 -I9H CBB C CR6 0 15.921 -10.597 -10.681 -I9H OBE O O2 0 17.212 -10.400 -11.110 -I9H CBF C CH1 0 17.509 -10.055 -12.382 -I9H FBH F F 0 18.821 -9.801 -12.456 -I9H FBG F F 0 17.329 -11.122 -13.171 -I9H HAG H H 0 15.293 -15.509 -6.006 -I9H HAL H H 0 16.066 -17.674 -5.756 -I9H HAM H H 0 12.623 -18.700 -3.947 -I9H HAH H H 0 11.845 -16.536 -4.195 -I9H HAB H H 0 10.977 -14.272 -4.823 -I9H HAK1 H H 0 10.935 -15.046 -1.679 -I9H HAK2 H H 0 10.107 -14.854 -3.006 -I9H HAQ1 H H 0 9.163 -13.625 -1.234 -I9H HAQ2 H H 0 9.592 -12.667 -2.422 -I9H HAQ3 H H 0 10.496 -12.775 -1.125 -I9H HAO1 H H 0 13.111 -15.032 -0.937 -I9H HAO2 H H 0 12.536 -13.633 -0.386 -I9H HAU H H 0 14.679 -14.233 0.196 -I9H HAE1 H H 0 11.853 -11.722 -4.290 -I9H HAE2 H H 0 10.940 -12.170 -5.524 -I9H HAS H H 0 15.201 -11.663 -7.002 -I9H HAY H H 0 16.572 -10.889 -8.777 -I9H HAZ H H 0 12.559 -11.187 -9.189 -I9H HBC H H 0 12.773 -10.748 -11.459 -I9H HBD H H 0 14.852 -10.380 -12.408 -I9H HBF H H 0 16.980 -9.284 -12.694 +I9H CAG CAG C CR16 0 14.733 -16.153 -5.709 +I9H CAL CAL C CR16 0 15.228 -17.441 -5.628 +I9H CAR CAR C CR6 0 14.511 -18.396 -4.948 +I9H CL1 CL1 CL CL 0 15.131 -20.020 -4.848 +I9H CAM CAM C CR16 0 13.314 -18.093 -4.345 +I9H CAH CAH C CR16 0 12.823 -16.803 -4.427 +I9H CAC CAC C CR6 0 13.526 -15.800 -5.100 +I9H CAA CAA C CR5 0 13.003 -14.420 -5.201 +I9H NAD NAD N N20 0 13.574 -13.532 -5.948 +I9H CAB CAB C CH1 0 11.801 -13.839 -4.470 +I9H NAF NAF N NH0 0 11.840 -13.926 -2.951 +I9H CAK CAK C CH2 0 10.555 -14.397 -2.325 +I9H CAQ CAQ C CH3 0 9.693 -13.273 -1.785 +I9H CAJ CAJ C C 0 13.002 -13.590 -2.247 +I9H OAP OAP O O 0 13.938 -12.999 -2.778 +I9H CAO CAO C CH2 0 13.246 -13.948 -0.780 +I9H OAU OAU O OH1 0 14.622 -14.038 -0.470 +I9H CAE CAE C CH2 0 11.696 -12.396 -4.991 +I9H NAI NAI N NH0 0 12.864 -12.334 -5.880 +I9H CAN CAN C C 0 13.256 -11.238 -6.639 +I9H NAT NAT N N20 0 12.582 -10.095 -6.402 +I9H CAX CAX C CSP 0 12.816 -8.892 -6.885 +I9H NBA NBA N NSP 0 13.020 -7.846 -7.306 +I9H NAS NAS N NH1 0 14.213 -11.469 -7.603 +I9H CAW CAW C CR6 0 14.431 -10.932 -8.901 +I9H CAY CAY C CR16 0 15.698 -11.009 -9.471 +I9H CAZ CAZ C CR16 0 13.367 -10.462 -9.662 +I9H CBC CBC C CR16 0 13.595 -9.980 -10.936 +I9H CBD CBD C CR16 0 14.854 -10.005 -11.493 +I9H CBB CBB C CR6 0 15.922 -10.516 -10.753 +I9H OBE OBE O O 0 17.269 -10.635 -11.121 +I9H CBF CBF C CH1 0 17.745 -10.214 -12.318 +I9H FBH FBH F F 0 19.077 -10.340 -12.299 +I9H FBG FBG F F 0 17.335 -11.055 -13.276 +I9H HAG HAG H H 0 15.229 -15.508 -6.170 +I9H HAL HAL H H 0 16.044 -17.662 -6.034 +I9H HAM HAM H H 0 12.834 -18.754 -3.884 +I9H HAH HAH H H 0 12.008 -16.608 -4.012 +I9H HAB HAB H H 0 11.008 -14.325 -4.803 +I9H HAK1 HAK1 H H 0 10.769 -15.020 -1.592 +I9H HAK2 HAK2 H H 0 10.034 -14.905 -2.990 +I9H HAQ1 HAQ1 H H 0 8.882 -13.644 -1.394 +I9H HAQ2 HAQ2 H H 0 9.455 -12.668 -2.510 +I9H HAQ3 HAQ3 H H 0 10.187 -12.783 -1.103 +I9H HAO1 HAO1 H H 0 12.830 -14.816 -0.578 +I9H HAO2 HAO2 H H 0 12.822 -13.265 -0.210 +I9H HAU HAU H H 0 14.706 -14.254 0.341 +I9H HAE1 HAE1 H H 0 11.762 -11.742 -4.261 +I9H HAE2 HAE2 H H 0 10.859 -12.250 -5.485 +I9H HAS HAS H H 0 14.804 -12.072 -7.367 +I9H HAY HAY H H 0 16.419 -11.342 -8.965 +I9H HAZ HAZ H H 0 12.501 -10.431 -9.294 +I9H HBC HBC H H 0 12.876 -9.634 -11.436 +I9H HBD HBD H H 0 14.986 -9.675 -12.368 +I9H HBF HBF H H 0 17.482 -9.288 -12.519 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +I9H CAG C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|N<2>} +I9H CAL C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +I9H CAR C[6a](C[6a]C[6a]H)2(Cl){1|C<3>,2|H<1>} +I9H CL1 Cl(C[6a]C[6a]2) +I9H CAM C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +I9H CAH C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|N<2>} +I9H CAC C[6a](C[5]C[5]N[5])(C[6a]C[6a]H)2{1|C<3>,1|C<4>,2|N<3>,3|H<1>} +I9H CAA C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]N[5]){3|C<3>,4|H<1>} +I9H NAD N[5](C[5]C[6a]C[5])(N[5]C[5]C){1|N<3>,2|C<3>,3|H<1>} +I9H CAB C[5](C[5]C[6a]N[5])(C[5]N[5]HH)(NCC)(H){3|C<3>} +I9H NAF N(C[5]C[5]2H)(CCHH)(CCO) +I9H CAK C(NC[5]C)(CH3)(H)2 +I9H CAQ C(CHHN)(H)3 +I9H CAJ C(NC[5]C)(CHHO)(O) +I9H OAP O(CCN) +I9H CAO C(CNO)(OH)(H)2 +I9H OAU O(CCHH)(H) +I9H CAE C[5](C[5]C[5]HN)(N[5]N[5]C)(H)2{1|C<3>} +I9H NAI N[5](C[5]C[5]HH)(N[5]C[5])(CNN){1|C<3>,1|H<1>,1|N<3>} +I9H CAN C(N[5]C[5]N[5])(NC[6a]H)(NC) +I9H NAT N(CN[5]N)(CN) +I9H CAX C(NC)(N) +I9H NBA N(CN) +I9H NAS N(C[6a]C[6a]2)(CN[5]N)(H) +I9H CAW C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|H<1>,1|O<2>} +I9H CAY C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +I9H CAZ C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +I9H CBC C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|N<3>,1|O<2>} +I9H CBD C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +I9H CBB C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|H<1>,1|N<3>} +I9H OBE O(C[6a]C[6a]2)(CFFH) +I9H CBF C(OC[6a])(F)2(H) +I9H FBH F(CFHO) +I9H FBG F(CFHO) +I9H HAG H(C[6a]C[6a]2) +I9H HAL H(C[6a]C[6a]2) +I9H HAM H(C[6a]C[6a]2) +I9H HAH H(C[6a]C[6a]2) +I9H HAB H(C[5]C[5]2N) +I9H HAK1 H(CCHN) +I9H HAK2 H(CCHN) +I9H HAQ1 H(CCHH) +I9H HAQ2 H(CCHH) +I9H HAQ3 H(CCHH) +I9H HAO1 H(CCHO) +I9H HAO2 H(CCHO) +I9H HAU H(OC) +I9H HAE1 H(C[5]C[5]N[5]H) +I9H HAE2 H(C[5]C[5]N[5]H) +I9H HAS H(NC[6a]C) +I9H HAY H(C[6a]C[6a]2) +I9H HAZ H(C[6a]C[6a]2) +I9H HBC H(C[6a]C[6a]2) +I9H HBD H(C[6a]C[6a]2) +I9H HBF H(CFFO) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -I9H CAG CAL DOUBLE y 1.382 0.0100 1.382 0.0100 -I9H CAG CAC SINGLE y 1.392 0.0100 1.392 0.0100 -I9H CAL CAR SINGLE y 1.376 0.0100 1.376 0.0100 -I9H CAR CL1 SINGLE n 1.741 0.0100 1.741 0.0100 -I9H CAR CAM DOUBLE y 1.376 0.0100 1.376 0.0100 -I9H CAM CAH SINGLE y 1.382 0.0100 1.382 0.0100 -I9H CAH CAC DOUBLE y 1.392 0.0100 1.392 0.0100 -I9H CAC CAA SINGLE n 1.466 0.0100 1.466 0.0100 -I9H CAA NAD DOUBLE n 1.289 0.0100 1.289 0.0100 -I9H CAA CAB SINGLE n 1.510 0.0145 1.510 0.0145 -I9H NAD NAI SINGLE n 1.392 0.0100 1.392 0.0100 -I9H CAB NAF SINGLE n 1.457 0.0147 1.457 0.0147 -I9H CAB CAE SINGLE n 1.538 0.0128 1.538 0.0128 -I9H NAF CAK SINGLE n 1.477 0.0100 1.477 0.0100 -I9H NAF CAJ SINGLE n 1.351 0.0100 1.351 0.0100 -I9H CAK CAQ SINGLE n 1.505 0.0159 1.505 0.0159 -I9H CAJ OAP DOUBLE n 1.227 0.0100 1.227 0.0100 -I9H CAJ CAO SINGLE n 1.505 0.0106 1.505 0.0106 -I9H CAO OAU SINGLE n 1.412 0.0134 1.412 0.0134 -I9H CAE NAI SINGLE n 1.465 0.0181 1.465 0.0181 -I9H NAI CAN SINGLE n 1.353 0.0157 1.353 0.0157 -I9H CAN NAT DOUBLE n 1.293 0.0200 1.293 0.0200 -I9H CAN NAS SINGLE n 1.353 0.0196 1.353 0.0196 -I9H NAT CAX SINGLE n 1.320 0.0100 1.320 0.0100 -I9H CAX NBA TRIPLE n 1.149 0.0200 1.149 0.0200 -I9H NAS CAW SINGLE n 1.414 0.0120 1.414 0.0120 -I9H CAW CAY DOUBLE y 1.387 0.0100 1.387 0.0100 -I9H CAW CAZ SINGLE y 1.387 0.0100 1.387 0.0100 -I9H CAY CBB SINGLE y 1.387 0.0100 1.387 0.0100 -I9H CAZ CBC DOUBLE y 1.384 0.0100 1.384 0.0100 -I9H CBC CBD SINGLE y 1.380 0.0102 1.380 0.0102 -I9H CBD CBB DOUBLE y 1.386 0.0109 1.386 0.0109 -I9H CBB OBE SINGLE n 1.369 0.0100 1.369 0.0100 -I9H OBE CBF SINGLE n 1.347 0.0121 1.347 0.0121 -I9H CBF FBH SINGLE n 1.339 0.0165 1.339 0.0165 -I9H CBF FBG SINGLE n 1.339 0.0165 1.339 0.0165 -I9H CAG HAG SINGLE n 1.082 0.0130 0.934 0.0109 -I9H CAL HAL SINGLE n 1.082 0.0130 0.938 0.0140 -I9H CAM HAM SINGLE n 1.082 0.0130 0.938 0.0140 -I9H CAH HAH SINGLE n 1.082 0.0130 0.934 0.0109 -I9H CAB HAB SINGLE n 1.089 0.0100 0.987 0.0160 -I9H CAK HAK1 SINGLE n 1.089 0.0100 0.979 0.0121 -I9H CAK HAK2 SINGLE n 1.089 0.0100 0.979 0.0121 -I9H CAQ HAQ1 SINGLE n 1.089 0.0100 0.971 0.0145 -I9H CAQ HAQ2 SINGLE n 1.089 0.0100 0.971 0.0145 -I9H CAQ HAQ3 SINGLE n 1.089 0.0100 0.971 0.0145 -I9H CAO HAO1 SINGLE n 1.089 0.0100 0.994 0.0200 -I9H CAO HAO2 SINGLE n 1.089 0.0100 0.994 0.0200 -I9H OAU HAU SINGLE n 0.970 0.0120 0.848 0.0200 -I9H CAE HAE1 SINGLE n 1.089 0.0100 0.980 0.0143 -I9H CAE HAE2 SINGLE n 1.089 0.0100 0.980 0.0143 -I9H NAS HAS SINGLE n 1.016 0.0100 0.874 0.0200 -I9H CAY HAY SINGLE n 1.082 0.0130 0.942 0.0154 -I9H CAZ HAZ SINGLE n 1.082 0.0130 0.943 0.0178 -I9H CBC HBC SINGLE n 1.082 0.0130 0.942 0.0141 -I9H CBD HBD SINGLE n 1.082 0.0130 0.942 0.0163 -I9H CBF HBF SINGLE n 1.089 0.0100 0.985 0.0104 +I9H CAG CAL DOUBLE y 1.382 0.0100 1.382 0.0100 +I9H CAG CAC SINGLE y 1.392 0.0100 1.392 0.0100 +I9H CAL CAR SINGLE y 1.376 0.0103 1.376 0.0103 +I9H CAR CL1 SINGLE n 1.741 0.0126 1.741 0.0126 +I9H CAR CAM DOUBLE y 1.376 0.0103 1.376 0.0103 +I9H CAM CAH SINGLE y 1.382 0.0100 1.382 0.0100 +I9H CAH CAC DOUBLE y 1.392 0.0100 1.392 0.0100 +I9H CAC CAA SINGLE n 1.467 0.0100 1.467 0.0100 +I9H CAA NAD DOUBLE n 1.289 0.0100 1.289 0.0100 +I9H CAA CAB SINGLE n 1.512 0.0127 1.512 0.0127 +I9H NAD NAI SINGLE n 1.391 0.0100 1.391 0.0100 +I9H CAB NAF SINGLE n 1.461 0.0194 1.461 0.0194 +I9H CAB CAE SINGLE n 1.539 0.0122 1.539 0.0122 +I9H NAF CAK SINGLE n 1.481 0.0125 1.481 0.0125 +I9H NAF CAJ SINGLE n 1.355 0.0147 1.355 0.0147 +I9H CAK CAQ SINGLE n 1.514 0.0117 1.514 0.0117 +I9H CAJ OAP DOUBLE n 1.222 0.0142 1.222 0.0142 +I9H CAJ CAO SINGLE n 1.518 0.0121 1.518 0.0121 +I9H CAO OAU SINGLE n 1.411 0.0132 1.411 0.0132 +I9H CAE NAI SINGLE n 1.469 0.0134 1.469 0.0134 +I9H NAI CAN SINGLE n 1.360 0.0200 1.360 0.0200 +I9H CAN NAT DOUBLE n 1.331 0.0177 1.331 0.0177 +I9H CAN NAS SINGLE n 1.355 0.0177 1.355 0.0177 +I9H NAT CAX SINGLE n 1.316 0.0139 1.316 0.0139 +I9H CAX NBA TRIPLE n 1.145 0.0169 1.145 0.0169 +I9H NAS CAW SINGLE n 1.412 0.0116 1.412 0.0116 +I9H CAW CAY DOUBLE y 1.389 0.0102 1.389 0.0102 +I9H CAW CAZ SINGLE y 1.389 0.0100 1.389 0.0100 +I9H CAY CBB SINGLE y 1.389 0.0100 1.389 0.0100 +I9H CAZ CBC DOUBLE y 1.384 0.0100 1.384 0.0100 +I9H CBC CBD SINGLE y 1.379 0.0110 1.379 0.0110 +I9H CBD CBB DOUBLE y 1.385 0.0121 1.385 0.0121 +I9H CBB OBE SINGLE n 1.393 0.0100 1.393 0.0100 +I9H OBE CBF SINGLE n 1.349 0.0114 1.349 0.0114 +I9H CBF FBH SINGLE n 1.338 0.0158 1.338 0.0158 +I9H CBF FBG SINGLE n 1.338 0.0158 1.338 0.0158 +I9H CAG HAG SINGLE n 1.085 0.0150 0.936 0.0109 +I9H CAL HAL SINGLE n 1.085 0.0150 0.938 0.0164 +I9H CAM HAM SINGLE n 1.085 0.0150 0.938 0.0164 +I9H CAH HAH SINGLE n 1.085 0.0150 0.936 0.0109 +I9H CAB HAB SINGLE n 1.092 0.0100 0.988 0.0164 +I9H CAK HAK1 SINGLE n 1.092 0.0100 0.986 0.0100 +I9H CAK HAK2 SINGLE n 1.092 0.0100 0.986 0.0100 +I9H CAQ HAQ1 SINGLE n 1.092 0.0100 0.974 0.0137 +I9H CAQ HAQ2 SINGLE n 1.092 0.0100 0.974 0.0137 +I9H CAQ HAQ3 SINGLE n 1.092 0.0100 0.974 0.0137 +I9H CAO HAO1 SINGLE n 1.092 0.0100 0.985 0.0107 +I9H CAO HAO2 SINGLE n 1.092 0.0100 0.985 0.0107 +I9H OAU HAU SINGLE n 0.972 0.0180 0.844 0.0200 +I9H CAE HAE1 SINGLE n 1.092 0.0100 0.982 0.0101 +I9H CAE HAE2 SINGLE n 1.092 0.0100 0.982 0.0101 +I9H NAS HAS SINGLE n 1.013 0.0120 0.873 0.0200 +I9H CAY HAY SINGLE n 1.085 0.0150 0.941 0.0160 +I9H CAZ HAZ SINGLE n 1.085 0.0150 0.942 0.0189 +I9H CBC HBC SINGLE n 1.085 0.0150 0.941 0.0137 +I9H CBD HBD SINGLE n 1.085 0.0150 0.945 0.0200 +I9H CBF HBF SINGLE n 1.092 0.0100 0.984 0.0100 loop_ _chem_comp_angle.comp_id @@ -150,101 +211,101 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -I9H CAL CAG CAC 120.833 1.50 -I9H CAL CAG HAG 119.441 1.50 -I9H CAC CAG HAG 119.726 1.50 -I9H CAG CAL CAR 119.187 1.50 -I9H CAG CAL HAL 120.400 1.50 -I9H CAR CAL HAL 120.415 1.50 -I9H CAL CAR CL1 119.335 1.50 -I9H CAL CAR CAM 121.330 1.50 -I9H CL1 CAR CAM 119.335 1.50 -I9H CAR CAM CAH 119.187 1.50 -I9H CAR CAM HAM 120.415 1.50 -I9H CAH CAM HAM 120.400 1.50 -I9H CAM CAH CAC 120.833 1.50 -I9H CAM CAH HAH 119.441 1.50 -I9H CAC CAH HAH 119.726 1.50 -I9H CAG CAC CAH 118.624 1.50 -I9H CAG CAC CAA 120.688 1.50 -I9H CAH CAC CAA 120.688 1.50 -I9H CAC CAA NAD 121.553 1.50 -I9H CAC CAA CAB 124.260 2.14 -I9H NAD CAA CAB 114.188 1.55 -I9H CAA NAD NAI 107.882 1.50 -I9H CAA CAB NAF 110.822 2.37 -I9H CAA CAB CAE 104.009 1.83 -I9H CAA CAB HAB 110.367 1.60 -I9H NAF CAB CAE 112.360 2.19 -I9H NAF CAB HAB 108.828 1.83 -I9H CAE CAB HAB 110.118 1.58 -I9H CAB NAF CAK 117.037 2.13 -I9H CAB NAF CAJ 121.763 1.92 -I9H CAK NAF CAJ 121.201 2.35 -I9H NAF CAK CAQ 111.308 2.28 -I9H NAF CAK HAK1 108.320 1.50 -I9H NAF CAK HAK2 108.320 1.50 -I9H CAQ CAK HAK1 109.102 1.50 -I9H CAQ CAK HAK2 109.102 1.50 -I9H HAK1 CAK HAK2 107.838 1.50 -I9H CAK CAQ HAQ1 109.467 1.50 -I9H CAK CAQ HAQ2 109.467 1.50 -I9H CAK CAQ HAQ3 109.467 1.50 -I9H HAQ1 CAQ HAQ2 109.415 1.50 -I9H HAQ1 CAQ HAQ3 109.415 1.50 -I9H HAQ2 CAQ HAQ3 109.415 1.50 -I9H NAF CAJ OAP 123.428 1.75 -I9H NAF CAJ CAO 116.430 1.98 -I9H OAP CAJ CAO 120.142 1.50 -I9H CAJ CAO OAU 110.707 1.84 -I9H CAJ CAO HAO1 108.954 1.50 -I9H CAJ CAO HAO2 108.954 1.50 -I9H OAU CAO HAO1 109.305 2.57 -I9H OAU CAO HAO2 109.305 2.57 -I9H HAO1 CAO HAO2 107.985 1.50 -I9H CAO OAU HAU 108.779 2.21 -I9H CAB CAE NAI 102.354 1.84 -I9H CAB CAE HAE1 111.286 1.50 -I9H CAB CAE HAE2 111.286 1.50 -I9H NAI CAE HAE1 110.672 1.50 -I9H NAI CAE HAE2 110.672 1.50 -I9H HAE1 CAE HAE2 109.055 1.50 -I9H NAD NAI CAE 114.107 1.50 -I9H NAD NAI CAN 121.842 2.04 -I9H CAE NAI CAN 124.050 3.00 -I9H NAI CAN NAT 118.054 3.00 -I9H NAI CAN NAS 116.882 1.99 -I9H NAT CAN NAS 125.064 1.50 -I9H CAN NAT CAX 118.773 2.35 -I9H NAT CAX NBA 173.416 1.53 -I9H CAN NAS CAW 127.188 2.78 -I9H CAN NAS HAS 116.406 2.17 -I9H CAW NAS HAS 116.407 2.05 -I9H NAS CAW CAY 119.875 3.00 -I9H NAS CAW CAZ 119.875 3.00 -I9H CAY CAW CAZ 120.250 1.50 -I9H CAW CAY CBB 119.264 1.50 -I9H CAW CAY HAY 120.324 1.50 -I9H CBB CAY HAY 120.412 1.50 -I9H CAW CAZ CBC 119.724 1.50 -I9H CAW CAZ HAZ 120.072 1.50 -I9H CBC CAZ HAZ 120.204 1.50 -I9H CAZ CBC CBD 121.159 1.50 -I9H CAZ CBC HBC 119.464 1.50 -I9H CBD CBC HBC 119.377 1.50 -I9H CBC CBD CBB 119.166 1.50 -I9H CBC CBD HBD 120.451 1.50 -I9H CBB CBD HBD 120.382 1.50 -I9H CAY CBB CBD 120.437 1.50 -I9H CAY CBB OBE 120.506 3.00 -I9H CBD CBB OBE 119.056 3.00 -I9H CBB OBE CBF 116.103 2.19 -I9H OBE CBF FBH 108.585 1.50 -I9H OBE CBF FBG 108.585 1.50 -I9H OBE CBF HBF 112.110 1.50 -I9H FBH CBF FBG 104.663 1.50 -I9H FBH CBF HBF 111.255 1.50 -I9H FBG CBF HBF 111.255 1.50 +I9H CAL CAG CAC 120.783 1.50 +I9H CAL CAG HAG 119.451 1.50 +I9H CAC CAG HAG 119.766 1.50 +I9H CAG CAL CAR 119.156 1.50 +I9H CAG CAL HAL 120.434 1.50 +I9H CAR CAL HAL 120.420 1.50 +I9H CAL CAR CL1 119.331 1.50 +I9H CAL CAR CAM 121.338 1.50 +I9H CL1 CAR CAM 119.331 1.50 +I9H CAR CAM CAH 119.156 1.50 +I9H CAR CAM HAM 120.420 1.50 +I9H CAH CAM HAM 120.434 1.50 +I9H CAM CAH CAC 120.783 1.50 +I9H CAM CAH HAH 119.451 1.50 +I9H CAC CAH HAH 119.766 1.50 +I9H CAG CAC CAH 118.767 1.50 +I9H CAG CAC CAA 120.617 1.50 +I9H CAH CAC CAA 120.617 1.50 +I9H CAC CAA NAD 121.260 1.50 +I9H CAC CAA CAB 124.952 2.26 +I9H NAD CAA CAB 113.789 2.95 +I9H CAA NAD NAI 107.984 1.50 +I9H CAA CAB NAF 111.414 3.00 +I9H CAA CAB CAE 103.889 3.00 +I9H CAA CAB HAB 111.547 3.00 +I9H NAF CAB CAE 112.163 3.00 +I9H NAF CAB HAB 108.379 1.50 +I9H CAE CAB HAB 109.794 2.54 +I9H CAB NAF CAK 117.590 3.00 +I9H CAB NAF CAJ 121.265 3.00 +I9H CAK NAF CAJ 121.145 3.00 +I9H NAF CAK CAQ 111.258 3.00 +I9H NAF CAK HAK1 108.093 1.50 +I9H NAF CAK HAK2 108.093 1.50 +I9H CAQ CAK HAK1 109.279 1.50 +I9H CAQ CAK HAK2 109.279 1.50 +I9H HAK1 CAK HAK2 107.931 1.50 +I9H CAK CAQ HAQ1 109.466 1.50 +I9H CAK CAQ HAQ2 109.466 1.50 +I9H CAK CAQ HAQ3 109.466 1.50 +I9H HAQ1 CAQ HAQ2 109.405 1.50 +I9H HAQ1 CAQ HAQ3 109.405 1.50 +I9H HAQ2 CAQ HAQ3 109.405 1.50 +I9H NAF CAJ OAP 123.120 1.50 +I9H NAF CAJ CAO 116.532 3.00 +I9H OAP CAJ CAO 120.349 1.90 +I9H CAJ CAO OAU 110.801 3.00 +I9H CAJ CAO HAO1 108.983 1.50 +I9H CAJ CAO HAO2 108.983 1.50 +I9H OAU CAO HAO1 110.495 3.00 +I9H OAU CAO HAO2 110.495 3.00 +I9H HAO1 CAO HAO2 108.079 2.19 +I9H CAO OAU HAU 108.875 3.00 +I9H CAB CAE NAI 102.532 3.00 +I9H CAB CAE HAE1 111.255 1.50 +I9H CAB CAE HAE2 111.255 1.50 +I9H NAI CAE HAE1 111.309 1.50 +I9H NAI CAE HAE2 111.309 1.50 +I9H HAE1 CAE HAE2 109.026 1.64 +I9H NAD NAI CAE 114.936 2.04 +I9H NAD NAI CAN 119.902 1.50 +I9H CAE NAI CAN 125.162 3.00 +I9H NAI CAN NAT 118.226 3.00 +I9H NAI CAN NAS 117.051 3.00 +I9H NAT CAN NAS 124.723 3.00 +I9H CAN NAT CAX 120.360 3.00 +I9H NAT CAX NBA 180.000 3.00 +I9H CAN NAS CAW 126.777 3.00 +I9H CAN NAS HAS 117.123 3.00 +I9H CAW NAS HAS 116.100 3.00 +I9H NAS CAW CAY 119.912 3.00 +I9H NAS CAW CAZ 119.912 3.00 +I9H CAY CAW CAZ 120.175 1.50 +I9H CAW CAY CBB 119.335 1.50 +I9H CAW CAY HAY 120.288 1.50 +I9H CBB CAY HAY 120.376 1.50 +I9H CAW CAZ CBC 119.723 1.50 +I9H CAW CAZ HAZ 120.046 1.50 +I9H CBC CAZ HAZ 120.231 1.50 +I9H CAZ CBC CBD 121.122 1.50 +I9H CAZ CBC HBC 119.482 1.50 +I9H CBD CBC HBC 119.395 1.50 +I9H CBC CBD CBB 119.252 1.50 +I9H CBC CBD HBD 120.434 1.50 +I9H CBB CBD HBD 120.313 1.50 +I9H CAY CBB CBD 120.392 1.50 +I9H CAY CBB OBE 120.505 3.00 +I9H CBD CBB OBE 119.103 3.00 +I9H CBB OBE CBF 118.377 1.50 +I9H OBE CBF FBH 108.497 2.94 +I9H OBE CBF FBG 108.497 2.94 +I9H OBE CBF HBF 111.876 1.70 +I9H FBH CBF FBG 105.199 2.30 +I9H FBH CBF HBF 111.208 1.50 +I9H FBG CBF HBF 111.208 1.50 loop_ _chem_comp_tor.comp_id @@ -256,37 +317,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -I9H const_sp2_sp2_1 CAC CAG CAL CAR 0.000 5.0 2 -I9H const_41 CAH CAC CAG CAL 0.000 10.0 2 -I9H sp2_sp3_23 CAJ NAF CAK CAQ -60.000 10.0 6 -I9H sp2_sp2_12 OAP CAJ NAF CAK 180.000 5.0 2 -I9H sp3_sp3_10 NAF CAK CAQ HAQ1 180.000 10.0 3 -I9H sp2_sp3_26 NAF CAJ CAO OAU 120.000 10.0 6 -I9H sp3_sp3_19 CAJ CAO OAU HAU 180.000 10.0 3 -I9H sp2_sp3_4 CAN NAI CAE CAB 180.000 10.0 6 -I9H sp2_sp2_16 NAT CAN NAI NAD 180.000 5.0 2 -I9H sp2_sp2_18 NAS CAN NAT CAX 0.000 5.0 2 -I9H sp2_sp2_21 NAT CAN NAS CAW 0.000 5.0 2 -I9H const_sp2_sp2_6 CAG CAL CAR CL1 180.000 5.0 2 -I9H other_tor_1 NBA CAX NAT CAN 90.000 10.0 1 -I9H sp2_sp2_23 CAY CAW NAS CAN 180.000 5.0 2 -I9H const_23 NAS CAW CAY CBB 180.000 10.0 2 -I9H const_47 NAS CAW CAZ CBC 180.000 10.0 2 -I9H const_26 CAW CAY CBB OBE 180.000 10.0 2 -I9H const_37 CAW CAZ CBC CBD 0.000 10.0 2 -I9H const_33 CAZ CBC CBD CBB 0.000 10.0 2 -I9H const_31 OBE CBB CBD CBC 180.000 10.0 2 -I9H sp2_sp2_27 CAY CBB OBE CBF 180.000 5.0 2 -I9H const_10 CAH CAM CAR CL1 180.000 10.0 2 -I9H sp3_sp3_22 FBH CBF OBE CBB 180.000 10.0 3 -I9H const_13 CAC CAH CAM CAR 0.000 10.0 2 -I9H const_17 CAG CAC CAH CAM 0.000 10.0 2 -I9H sp2_sp2_7 NAD CAA CAC CAG 0.000 5.0 2 -I9H sp2_sp2_2 CAC CAA NAD NAI 180.000 5.0 2 -I9H sp2_sp3_11 CAC CAA CAB NAF -60.000 10.0 6 -I9H sp2_sp2_4 CAA NAD NAI CAN 180.000 5.0 2 -I9H sp2_sp3_13 CAK NAF CAB CAA 0.000 10.0 6 -I9H sp3_sp3_4 NAF CAB CAE NAI 180.000 10.0 3 +I9H const_0 CAC CAG CAL CAR 0.000 0.0 1 +I9H const_1 CAH CAC CAG CAL 0.000 0.0 1 +I9H sp2_sp3_1 CAJ NAF CAK CAQ -60.000 20.0 6 +I9H sp2_sp2_1 OAP CAJ NAF CAK 180.000 5.0 2 +I9H sp3_sp3_1 NAF CAK CAQ HAQ1 180.000 10.0 3 +I9H sp2_sp3_2 NAF CAJ CAO OAU 120.000 20.0 6 +I9H sp3_sp3_2 CAJ CAO OAU HAU 180.000 10.0 3 +I9H sp2_sp3_3 CAN NAI CAE CAB 180.000 20.0 6 +I9H sp2_sp2_2 NAT CAN NAI NAD 180.000 5.0 2 +I9H sp2_sp2_3 NAS CAN NAT CAX 0.000 5.0 2 +I9H sp2_sp2_4 NAT CAN NAS CAW 0.000 5.0 2 +I9H const_2 CAG CAL CAR CL1 180.000 0.0 1 +I9H sp2_sp2_5 CAY CAW NAS CAN 180.000 5.0 2 +I9H const_3 NAS CAW CAY CBB 180.000 0.0 1 +I9H const_4 NAS CAW CAZ CBC 180.000 0.0 1 +I9H const_5 CAW CAY CBB OBE 180.000 0.0 1 +I9H const_6 CAW CAZ CBC CBD 0.000 0.0 1 +I9H const_7 CAZ CBC CBD CBB 0.000 0.0 1 +I9H const_8 OBE CBB CBD CBC 180.000 0.0 1 +I9H sp2_sp2_6 CAY CBB OBE CBF 180.000 5.0 2 +I9H const_9 CAH CAM CAR CL1 180.000 0.0 1 +I9H sp2_sp3_4 FBH CBF OBE CBB 180.000 20.0 3 +I9H const_10 CAC CAH CAM CAR 0.000 0.0 1 +I9H const_11 CAG CAC CAH CAM 0.000 0.0 1 +I9H sp2_sp2_7 NAD CAA CAC CAG 0.000 5.0 2 +I9H sp2_sp2_8 CAC CAA NAD NAI 180.000 5.0 1 +I9H sp2_sp3_5 CAC CAA CAB NAF -60.000 20.0 6 +I9H sp2_sp2_9 CAA NAD NAI CAN 180.000 5.0 1 +I9H sp2_sp3_6 CAK NAF CAB CAA 0.000 20.0 6 +I9H sp3_sp3_3 NAF CAB CAE NAI 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -353,25 +413,48 @@ I9H plan-8 CAW 0.020 I9H plan-8 HAS 0.020 I9H plan-8 NAS 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +I9H ring-1 CAG YES +I9H ring-1 CAL YES +I9H ring-1 CAR YES +I9H ring-1 CAM YES +I9H ring-1 CAH YES +I9H ring-1 CAC YES +I9H ring-2 CAA NO +I9H ring-2 NAD NO +I9H ring-2 CAB NO +I9H ring-2 CAE NO +I9H ring-2 NAI NO +I9H ring-3 CAW YES +I9H ring-3 CAY YES +I9H ring-3 CAZ YES +I9H ring-3 CBC YES +I9H ring-3 CBD YES +I9H ring-3 CBB YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -I9H InChI InChI 1.03 InChI=1S/C22H21ClF2N6O3/c1-2-30(19(33)12-32)18-11-31(29-20(18)14-6-8-15(23)9-7-14)22(27-13-26)28-16-4-3-5-17(10-16)34-21(24)25/h3-10,18,21,32H,2,11-12H2,1H3,(H,27,28)/t18-/m0/s1 -I9H InChIKey InChI 1.03 GZPIECMFJJLDAB-SFHVURJKSA-N -I9H SMILES_CANONICAL CACTVS 3.385 CCN([C@H]1CN(N=C1c2ccc(Cl)cc2)C(Nc3cccc(OC(F)F)c3)=NC#N)C(=O)CO -I9H SMILES CACTVS 3.385 CCN([CH]1CN(N=C1c2ccc(Cl)cc2)C(Nc3cccc(OC(F)F)c3)=NC#N)C(=O)CO -I9H SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CCN([C@H]1CN(N=C1c2ccc(cc2)Cl)/C(=N/C#N)/Nc3cccc(c3)OC(F)F)C(=O)CO -I9H SMILES "OpenEye OEToolkits" 1.7.6 CCN(C1CN(N=C1c2ccc(cc2)Cl)C(=NC#N)Nc3cccc(c3)OC(F)F)C(=O)CO +I9H InChI InChI 1.03 "InChI=1S/C22H21ClF2N6O3/c1-2-30(19(33)12-32)18-11-31(29-20(18)14-6-8-15(23)9-7-14)22(27-13-26)28-16-4-3-5-17(10-16)34-21(24)25/h3-10,18,21,32H,2,11-12H2,1H3,(H,27,28)/t18-/m0/s1" +I9H InChIKey InChI 1.03 GZPIECMFJJLDAB-SFHVURJKSA-N +I9H SMILES_CANONICAL CACTVS 3.385 "CCN([C@H]1CN(N=C1c2ccc(Cl)cc2)C(Nc3cccc(OC(F)F)c3)=NC#N)C(=O)CO" +I9H SMILES CACTVS 3.385 "CCN([CH]1CN(N=C1c2ccc(Cl)cc2)C(Nc3cccc(OC(F)F)c3)=NC#N)C(=O)CO" +I9H SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCN([C@H]1CN(N=C1c2ccc(cc2)Cl)/C(=N/C#N)/Nc3cccc(c3)OC(F)F)C(=O)CO" +I9H SMILES "OpenEye OEToolkits" 1.7.6 "CCN(C1CN(N=C1c2ccc(cc2)Cl)C(=NC#N)Nc3cccc(c3)OC(F)F)C(=O)CO" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -I9H acedrg 243 "dictionary generator" -I9H acedrg_database 11 "data source" -I9H rdkit 2017.03.2 "Chemoinformatics tool" -I9H refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +I9H acedrg 326 "dictionary generator" +I9H acedrg_database 12 "data source" +I9H rdkit 2023.03.3 "Chemoinformatics tool" +I9H servalcat 0.4.120 'optimization tool' diff --git a/i/IA7.cif b/i/IA7.cif index 44320ff84..8a35b7787 100644 --- a/i/IA7.cif +++ b/i/IA7.cif @@ -7,107 +7,151 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -IA7 IA7 5,7-bis(azanyl)-2-tert-butyl-4-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carbonitrile NON-POLYMER 38 23 . +IA7 IA7 "5,7-bis(azanyl)-2-tert-butyl-4-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidine-6-carbonitrile" NON-POLYMER 38 23 . data_comp_IA7 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -IA7 N4 N NSP 0 113.303 88.539 30.197 -IA7 C11 C CSP 0 112.965 89.254 29.363 -IA7 C8 C CR6 0 112.541 90.124 28.294 -IA7 C7 C CR6 0 112.842 91.502 28.333 -IA7 N5 N NH2 0 113.545 92.014 29.398 -IA7 C9 C CR6 0 111.816 89.592 27.196 -IA7 N3 N NH2 0 111.520 88.276 27.145 -IA7 N1 N NRD6 0 111.405 90.349 26.189 -IA7 C10 C CR66 0 111.672 91.688 26.181 -IA7 N2 N NRD6 0 111.222 92.419 25.120 -IA7 C4 C CR6 0 111.471 93.734 25.069 -IA7 C1 C CT 0 110.944 94.532 23.858 -IA7 C3 C CH3 0 110.770 93.643 22.618 -IA7 C2 C CH3 0 111.890 95.679 23.476 -IA7 C C CH3 0 109.577 95.145 24.182 -IA7 C6 C CR66 0 112.393 92.323 27.235 -IA7 C5 C CR6 0 112.609 93.736 27.108 -IA7 N N NRD6 0 112.135 94.400 26.029 -IA7 C12 C CR5 0 113.332 94.539 28.105 -IA7 S S S2 0 112.629 94.994 29.548 -IA7 C14 C CR15 0 113.976 95.811 30.079 -IA7 C13 C CR15 0 114.975 95.721 29.113 -IA7 N6 N NRD5 0 114.579 94.993 28.005 -IA7 H51N H H 0 114.410 92.104 29.352 -IA7 H52N H H 0 113.129 92.251 30.126 -IA7 H31N H H 0 110.685 88.013 27.194 -IA7 H32N H H 0 112.163 87.685 27.063 -IA7 H31C H H 0 111.589 93.142 22.459 -IA7 H32C H H 0 110.574 94.195 21.841 -IA7 H33C H H 0 110.034 93.022 22.761 -IA7 H21C H H 0 112.788 95.329 23.342 -IA7 H22C H H 0 111.906 96.344 24.186 -IA7 H23C H H 0 111.583 96.099 22.654 -IA7 HC1 H H 0 108.991 94.460 24.547 -IA7 HC2 H H 0 109.181 95.509 23.371 -IA7 HC3 H H 0 109.685 95.858 24.836 -IA7 H14 H H 0 114.004 96.249 30.912 -IA7 H13 H H 0 115.829 96.108 29.193 +IA7 N4 N4 N NSP 0 114.781 88.358 29.191 +IA7 C11 C11 C CSP 0 114.227 89.110 28.532 +IA7 C8 C8 C CR6 0 113.531 90.054 27.706 +IA7 C7 C7 C CR6 0 113.454 91.425 28.017 +IA7 N5 N5 N NH2 0 114.092 91.828 29.183 +IA7 C9 C9 C CR6 0 112.903 89.555 26.528 +IA7 N3 N3 N NH2 0 112.951 88.252 26.189 +IA7 N1 N1 N N20 0 112.244 90.358 25.715 +IA7 C10 C10 C CR66 0 112.141 91.691 25.974 +IA7 N2 N2 N N20 0 111.436 92.415 25.060 +IA7 C4 C4 C CR6 0 111.281 93.733 25.255 +IA7 C1 C1 C CT 0 110.484 94.543 24.198 +IA7 C3 C3 C CH3 0 109.436 93.668 23.451 +IA7 C2 C2 C CH3 0 111.524 95.091 23.197 +IA7 C C C CH3 0 109.715 95.729 24.855 +IA7 C6 C6 C CR66 0 112.720 92.302 27.108 +IA7 C5 C5 C CR6 0 112.517 93.730 27.236 +IA7 N N N N20 0 111.811 94.389 26.295 +IA7 C12 C12 C CR5 0 112.971 94.672 28.271 +IA7 S S S S2 0 112.587 96.363 28.216 +IA7 C14 C14 C CR15 0 113.436 96.652 29.662 +IA7 C13 C13 C CR15 0 113.949 95.495 30.096 +IA7 N6 N6 N N20 0 113.696 94.383 29.327 +IA7 H51N H51N H H 0 114.083 92.662 29.432 +IA7 H52N H52N H H 0 114.525 91.275 29.711 +IA7 H31N H31N H H 0 112.548 87.996 25.453 +IA7 H32N H32N H H 0 113.368 87.660 26.677 +IA7 H31C H31C H H 0 109.883 92.961 22.952 +IA7 H32C H32C H H 0 108.923 94.214 22.827 +IA7 H33C H33C H H 0 108.827 93.261 24.092 +IA7 H21C H21C H H 0 112.174 95.645 23.664 +IA7 H22C H22C H H 0 111.086 95.626 22.510 +IA7 H23C H23C H H 0 111.994 94.352 22.770 +IA7 HC1 HC1 H H 0 109.193 96.207 24.185 +IA7 HC2 HC2 H H 0 110.342 96.352 25.263 +IA7 HC3 HC3 H H 0 109.115 95.394 25.544 +IA7 H14 H14 H H 0 113.525 97.486 30.079 +IA7 H13 H13 H H 0 114.456 95.446 30.886 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +IA7 N4 N(CC[6a]) +IA7 C11 C(C[6a]C[6a]2)(N) +IA7 C8 C[6a](C[6a]C[6a,6a]N)(C[6a]N[6a]N)(CN){2|C<3>} +IA7 C7 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(NHH){1|C<3>,1|N<3>,3|N<2>} +IA7 N5 N(C[6a]C[6a,6a]C[6a])(H)2 +IA7 C9 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(NHH){1|C<3>,1|N<2>,1|N<3>} +IA7 N3 N(C[6a]C[6a]N[6a])(H)2 +IA7 N1 N[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]N){1|C<2>,3|C<3>} +IA7 C10 C[6a,6a](C[6a,6a]C[6a]2)(N[6a]C[6a])2{1|C<4>,1|N<2>,2|C<3>,2|N<3>} +IA7 N2 N[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]N[6a]C){3|C<3>} +IA7 C4 C[6a](N[6a]C[6a,6a])(N[6a]C[6a])(CC3){1|N<2>,2|C<3>} +IA7 C1 C(C[6a]N[6a]2)(CH3)3 +IA7 C3 C(CC[6a]CC)(H)3 +IA7 C2 C(CC[6a]CC)(H)3 +IA7 C C(CC[6a]CC)(H)3 +IA7 C6 C[6a,6a](C[6a]C[5a]N[6a])(C[6a,6a]N[6a]2)(C[6a]C[6a]N){1|C<2>,1|N<2>,1|S<2>,2|C<3>} +IA7 C5 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5a]N[5a]S[5a])(N[6a]C[6a]){1|C<4>,1|N<3>,2|N<2>,3|C<3>} +IA7 N N[6a](C[6a]C[6a,6a]C[5a])(C[6a]N[6a]C){1|N<2>,1|S<2>,2|C<3>} +IA7 C12 C[5a](C[6a]C[6a,6a]N[6a])(N[5a]C[5a])(S[5a]C[5a]){2|H<1>,3|C<3>} +IA7 S S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<2>} +IA7 C14 C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<3>} +IA7 C13 C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|C<3>} +IA7 N6 N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<2>} +IA7 H51N H(NC[6a]H) +IA7 H52N H(NC[6a]H) +IA7 H31N H(NC[6a]H) +IA7 H32N H(NC[6a]H) +IA7 H31C H(CCHH) +IA7 H32C H(CCHH) +IA7 H33C H(CCHH) +IA7 H21C H(CCHH) +IA7 H22C H(CCHH) +IA7 H23C H(CCHH) +IA7 HC1 H(CCHH) +IA7 HC2 H(CCHH) +IA7 HC3 H(CCHH) +IA7 H14 H(C[5a]C[5a]S[5a]) +IA7 H13 H(C[5a]C[5a]N[5a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -IA7 N4 C11 TRIPLE n 1.149 0.0200 1.149 0.0200 -IA7 C11 C8 SINGLE n 1.440 0.0102 1.440 0.0102 -IA7 C8 C7 DOUBLE y 1.407 0.0100 1.407 0.0100 -IA7 C8 C9 SINGLE y 1.396 0.0185 1.396 0.0185 -IA7 C7 N5 SINGLE n 1.370 0.0200 1.370 0.0200 -IA7 C7 C6 SINGLE y 1.426 0.0168 1.426 0.0168 -IA7 C9 N3 SINGLE n 1.348 0.0160 1.348 0.0160 -IA7 C9 N1 DOUBLE y 1.315 0.0131 1.315 0.0131 -IA7 N1 C10 SINGLE y 1.361 0.0100 1.361 0.0100 -IA7 C10 N2 SINGLE y 1.362 0.0100 1.362 0.0100 -IA7 C10 C6 DOUBLE y 1.417 0.0200 1.417 0.0200 -IA7 N2 C4 DOUBLE y 1.333 0.0100 1.333 0.0100 -IA7 C4 C1 SINGLE n 1.537 0.0100 1.537 0.0100 -IA7 C4 N SINGLE y 1.336 0.0100 1.336 0.0100 -IA7 C1 C3 SINGLE n 1.532 0.0111 1.532 0.0111 -IA7 C1 C2 SINGLE n 1.532 0.0111 1.532 0.0111 -IA7 C1 C SINGLE n 1.532 0.0111 1.532 0.0111 -IA7 C6 C5 SINGLE y 1.422 0.0137 1.422 0.0137 -IA7 C5 N DOUBLE y 1.344 0.0127 1.344 0.0127 -IA7 C5 C12 SINGLE n 1.469 0.0100 1.469 0.0100 -IA7 C12 S SINGLE y 1.695 0.0200 1.695 0.0200 -IA7 C12 N6 DOUBLE y 1.312 0.0200 1.312 0.0200 -IA7 S C14 SINGLE y 1.695 0.0200 1.695 0.0200 -IA7 C14 C13 DOUBLE y 1.380 0.0196 1.380 0.0196 -IA7 C13 N6 SINGLE y 1.373 0.0100 1.373 0.0100 -IA7 N5 H51N SINGLE n 1.016 0.0100 0.871 0.0200 -IA7 N5 H52N SINGLE n 1.016 0.0100 0.871 0.0200 -IA7 N3 H31N SINGLE n 1.016 0.0100 0.877 0.0200 -IA7 N3 H32N SINGLE n 1.016 0.0100 0.877 0.0200 -IA7 C3 H31C SINGLE n 1.089 0.0100 0.973 0.0141 -IA7 C3 H32C SINGLE n 1.089 0.0100 0.973 0.0141 -IA7 C3 H33C SINGLE n 1.089 0.0100 0.973 0.0141 -IA7 C2 H21C SINGLE n 1.089 0.0100 0.973 0.0141 -IA7 C2 H22C SINGLE n 1.089 0.0100 0.973 0.0141 -IA7 C2 H23C SINGLE n 1.089 0.0100 0.973 0.0141 -IA7 C HC1 SINGLE n 1.089 0.0100 0.973 0.0141 -IA7 C HC2 SINGLE n 1.089 0.0100 0.973 0.0141 -IA7 C HC3 SINGLE n 1.089 0.0100 0.973 0.0141 -IA7 C14 H14 SINGLE n 1.082 0.0130 0.942 0.0200 -IA7 C13 H13 SINGLE n 1.082 0.0130 0.942 0.0176 +IA7 N4 C11 TRIPLE n 1.143 0.0104 1.143 0.0104 +IA7 C11 C8 SINGLE n 1.433 0.0100 1.433 0.0100 +IA7 C8 C7 DOUBLE y 1.402 0.0129 1.402 0.0129 +IA7 C8 C9 SINGLE y 1.419 0.0184 1.419 0.0184 +IA7 C7 N5 SINGLE n 1.370 0.0200 1.370 0.0200 +IA7 C7 C6 SINGLE y 1.425 0.0200 1.425 0.0200 +IA7 C9 N3 SINGLE n 1.342 0.0107 1.342 0.0107 +IA7 C9 N1 DOUBLE y 1.320 0.0140 1.320 0.0140 +IA7 N1 C10 SINGLE y 1.361 0.0100 1.361 0.0100 +IA7 C10 N2 SINGLE y 1.364 0.0100 1.364 0.0100 +IA7 C10 C6 DOUBLE y 1.408 0.0108 1.408 0.0108 +IA7 N2 C4 DOUBLE y 1.343 0.0100 1.343 0.0100 +IA7 C4 C1 SINGLE n 1.536 0.0118 1.536 0.0118 +IA7 C4 N SINGLE y 1.337 0.0152 1.337 0.0152 +IA7 C1 C3 SINGLE n 1.522 0.0184 1.522 0.0184 +IA7 C1 C2 SINGLE n 1.522 0.0184 1.522 0.0184 +IA7 C1 C SINGLE n 1.522 0.0184 1.522 0.0184 +IA7 C6 C5 SINGLE y 1.413 0.0172 1.413 0.0172 +IA7 C5 N DOUBLE y 1.343 0.0150 1.343 0.0150 +IA7 C5 C12 SINGLE n 1.464 0.0100 1.464 0.0100 +IA7 C12 S SINGLE y 1.734 0.0112 1.734 0.0112 +IA7 C12 N6 DOUBLE y 1.310 0.0100 1.310 0.0100 +IA7 S C14 SINGLE y 1.706 0.0100 1.706 0.0100 +IA7 C14 C13 DOUBLE y 1.339 0.0157 1.339 0.0157 +IA7 C13 N6 SINGLE y 1.371 0.0100 1.371 0.0100 +IA7 N5 H51N SINGLE n 1.013 0.0120 0.881 0.0200 +IA7 N5 H52N SINGLE n 1.013 0.0120 0.881 0.0200 +IA7 N3 H31N SINGLE n 1.013 0.0120 0.875 0.0200 +IA7 N3 H32N SINGLE n 1.013 0.0120 0.875 0.0200 +IA7 C3 H31C SINGLE n 1.092 0.0100 0.972 0.0176 +IA7 C3 H32C SINGLE n 1.092 0.0100 0.972 0.0176 +IA7 C3 H33C SINGLE n 1.092 0.0100 0.972 0.0176 +IA7 C2 H21C SINGLE n 1.092 0.0100 0.972 0.0176 +IA7 C2 H22C SINGLE n 1.092 0.0100 0.972 0.0176 +IA7 C2 H23C SINGLE n 1.092 0.0100 0.972 0.0176 +IA7 C HC1 SINGLE n 1.092 0.0100 0.972 0.0176 +IA7 C HC2 SINGLE n 1.092 0.0100 0.972 0.0176 +IA7 C HC3 SINGLE n 1.092 0.0100 0.972 0.0176 +IA7 C14 H14 SINGLE n 1.085 0.0150 0.937 0.0111 +IA7 C13 H13 SINGLE n 1.085 0.0150 0.940 0.0145 loop_ _chem_comp_angle.comp_id @@ -116,72 +160,72 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -IA7 N4 C11 C8 177.968 1.50 -IA7 C11 C8 C7 120.258 2.35 -IA7 C11 C8 C9 119.900 1.50 -IA7 C7 C8 C9 119.842 1.50 -IA7 C8 C7 N5 120.153 1.52 -IA7 C8 C7 C6 119.518 1.50 -IA7 N5 C7 C6 120.329 2.05 -IA7 C7 N5 H51N 120.307 1.50 -IA7 C7 N5 H52N 120.307 1.50 -IA7 H51N N5 H52N 119.386 2.24 -IA7 C8 C9 N3 120.565 2.27 -IA7 C8 C9 N1 121.183 1.50 -IA7 N3 C9 N1 118.252 1.50 -IA7 C9 N3 H31N 119.936 1.50 -IA7 C9 N3 H32N 119.936 1.50 -IA7 H31N N3 H32N 120.128 1.85 -IA7 C9 N1 C10 118.278 1.50 -IA7 N1 C10 N2 117.644 1.50 -IA7 N1 C10 C6 121.506 1.50 -IA7 N2 C10 C6 120.851 1.50 -IA7 C10 N2 C4 118.683 1.50 -IA7 N2 C4 C1 118.527 1.52 -IA7 N2 C4 N 122.945 2.34 -IA7 C1 C4 N 118.527 1.52 -IA7 C4 C1 C3 111.525 1.84 -IA7 C4 C1 C2 111.525 1.84 -IA7 C4 C1 C 111.525 1.84 -IA7 C3 C1 C2 108.332 1.50 -IA7 C3 C1 C 108.332 1.50 -IA7 C2 C1 C 108.332 1.50 -IA7 C1 C3 H31C 109.562 1.50 -IA7 C1 C3 H32C 109.562 1.50 -IA7 C1 C3 H33C 109.562 1.50 -IA7 H31C C3 H32C 109.375 1.50 -IA7 H31C C3 H33C 109.375 1.50 -IA7 H32C C3 H33C 109.375 1.50 -IA7 C1 C2 H21C 109.562 1.50 -IA7 C1 C2 H22C 109.562 1.50 -IA7 C1 C2 H23C 109.562 1.50 -IA7 H21C C2 H22C 109.375 1.50 -IA7 H21C C2 H23C 109.375 1.50 -IA7 H22C C2 H23C 109.375 1.50 -IA7 C1 C HC1 109.562 1.50 -IA7 C1 C HC2 109.562 1.50 -IA7 C1 C HC3 109.562 1.50 -IA7 HC1 C HC2 109.375 1.50 -IA7 HC1 C HC3 109.375 1.50 -IA7 HC2 C HC3 109.375 1.50 -IA7 C7 C6 C10 119.673 1.50 -IA7 C7 C6 C5 121.309 1.75 -IA7 C10 C6 C5 119.018 1.50 -IA7 C6 C5 N 120.737 1.58 -IA7 C6 C5 C12 121.507 1.54 -IA7 N C5 C12 117.756 1.50 -IA7 C4 N C5 117.766 1.50 -IA7 C5 C12 S 124.306 3.00 -IA7 C5 C12 N6 127.468 1.73 -IA7 S C12 N6 108.226 3.00 -IA7 C12 S C14 108.226 3.00 -IA7 S C14 C13 108.226 3.00 -IA7 S C14 H14 123.020 3.00 -IA7 C13 C14 H14 128.754 1.50 -IA7 C14 C13 N6 108.818 1.50 -IA7 C14 C13 H13 126.278 1.50 -IA7 N6 C13 H13 124.904 1.50 -IA7 C12 N6 C13 106.504 1.52 +IA7 N4 C11 C8 180.000 3.00 +IA7 C11 C8 C7 122.547 1.51 +IA7 C11 C8 C9 117.356 1.60 +IA7 C7 C8 C9 120.097 1.50 +IA7 C8 C7 N5 120.326 3.00 +IA7 C8 C7 C6 119.526 1.50 +IA7 N5 C7 C6 120.148 3.00 +IA7 C7 N5 H51N 120.211 3.00 +IA7 C7 N5 H52N 120.211 3.00 +IA7 H51N N5 H52N 119.578 3.00 +IA7 C8 C9 N3 120.986 1.50 +IA7 C8 C9 N1 121.019 1.50 +IA7 N3 C9 N1 117.994 1.50 +IA7 C9 N3 H31N 119.037 3.00 +IA7 C9 N3 H32N 119.037 3.00 +IA7 H31N N3 H32N 121.926 3.00 +IA7 C9 N1 C10 118.280 1.50 +IA7 N1 C10 N2 117.911 1.50 +IA7 N1 C10 C6 121.391 1.50 +IA7 N2 C10 C6 120.698 1.50 +IA7 C10 N2 C4 117.521 1.50 +IA7 N2 C4 C1 117.825 1.97 +IA7 N2 C4 N 124.351 1.50 +IA7 C1 C4 N 117.825 1.97 +IA7 C4 C1 C3 109.836 3.00 +IA7 C4 C1 C2 109.836 3.00 +IA7 C4 C1 C 109.836 3.00 +IA7 C3 C1 C2 109.184 3.00 +IA7 C3 C1 C 109.184 3.00 +IA7 C2 C1 C 109.184 3.00 +IA7 C1 C3 H31C 109.964 1.50 +IA7 C1 C3 H32C 109.964 1.50 +IA7 C1 C3 H33C 109.964 1.50 +IA7 H31C C3 H32C 109.326 1.62 +IA7 H31C C3 H33C 109.326 1.62 +IA7 H32C C3 H33C 109.326 1.62 +IA7 C1 C2 H21C 109.964 1.50 +IA7 C1 C2 H22C 109.964 1.50 +IA7 C1 C2 H23C 109.964 1.50 +IA7 H21C C2 H22C 109.326 1.62 +IA7 H21C C2 H23C 109.326 1.62 +IA7 H22C C2 H23C 109.326 1.62 +IA7 C1 C HC1 109.964 1.50 +IA7 C1 C HC2 109.964 1.50 +IA7 C1 C HC3 109.964 1.50 +IA7 HC1 C HC2 109.326 1.62 +IA7 HC1 C HC3 109.326 1.62 +IA7 HC2 C HC3 109.326 1.62 +IA7 C7 C6 C10 119.687 1.59 +IA7 C7 C6 C5 121.319 3.00 +IA7 C10 C6 C5 118.994 1.59 +IA7 C6 C5 N 120.645 2.30 +IA7 C6 C5 C12 122.122 3.00 +IA7 N C5 C12 117.233 2.36 +IA7 C4 N C5 117.792 1.50 +IA7 C5 C12 S 122.083 1.50 +IA7 C5 C12 N6 125.854 2.29 +IA7 S C12 N6 112.063 1.50 +IA7 C12 S C14 93.438 1.50 +IA7 S C14 C13 109.545 1.50 +IA7 S C14 H14 125.054 1.50 +IA7 C13 C14 H14 125.400 3.00 +IA7 C14 C13 N6 115.490 1.50 +IA7 C14 C13 H13 122.422 2.49 +IA7 N6 C13 H13 122.088 1.50 +IA7 C12 N6 C13 109.464 1.50 loop_ _chem_comp_tor.comp_id @@ -193,30 +237,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -IA7 sp2_sp3_2 N2 C4 C1 C3 -90.000 10.0 6 -IA7 const_sp2_sp2_6 C1 C4 N C5 180.000 5.0 2 -IA7 sp3_sp3_4 C2 C1 C3 H31C 60.000 10.0 3 -IA7 sp3_sp3_10 C3 C1 C2 H21C 180.000 10.0 3 -IA7 sp3_sp3_20 HC1 C C1 C3 -60.000 10.0 3 -IA7 const_10 N C5 C6 C7 180.000 10.0 2 -IA7 const_sp2_sp2_7 C6 C5 N C4 0.000 5.0 2 -IA7 sp2_sp2_9 S C12 C5 C6 180.000 5.0 2 -IA7 const_30 C5 C12 S C14 180.000 10.0 2 -IA7 const_44 C5 C12 N6 C13 180.000 10.0 2 -IA7 const_31 C13 C14 S C12 0.000 10.0 2 -IA7 other_tor_1 N4 C11 C8 C7 90.000 10.0 1 -IA7 const_33 N6 C13 C14 S 0.000 10.0 2 -IA7 const_37 C14 C13 N6 C12 0.000 10.0 2 -IA7 const_16 N5 C7 C8 C11 0.000 10.0 2 -IA7 const_42 C11 C8 C9 N3 0.000 10.0 2 -IA7 const_18 C10 C6 C7 N5 180.000 10.0 2 -IA7 sp2_sp2_1 C8 C7 N5 H51N 180.000 5.0 2 -IA7 sp2_sp2_5 C8 C9 N3 H31N 180.000 5.0 2 -IA7 const_28 N3 C9 N1 C10 180.000 10.0 2 -IA7 const_26 N2 C10 N1 C9 180.000 10.0 2 -IA7 const_21 N1 C10 C6 C7 0.000 10.0 2 -IA7 const_sp2_sp2_2 N1 C10 N2 C4 180.000 5.0 2 -IA7 const_sp2_sp2_4 C1 C4 N2 C10 180.000 5.0 2 +IA7 sp2_sp3_1 N2 C4 C1 C3 -90.000 20.0 6 +IA7 const_0 C1 C4 N C5 180.000 0.0 1 +IA7 sp3_sp3_1 C2 C1 C3 H31C 60.000 10.0 3 +IA7 sp3_sp3_2 C3 C1 C2 H21C 180.000 10.0 3 +IA7 sp3_sp3_3 HC1 C C1 C3 -60.000 10.0 3 +IA7 const_1 N C5 C6 C7 180.000 0.0 1 +IA7 const_2 C6 C5 N C4 0.000 0.0 1 +IA7 sp2_sp2_1 S C12 C5 C6 180.000 5.0 2 +IA7 const_3 C5 C12 S C14 180.000 0.0 1 +IA7 const_4 C5 C12 N6 C13 180.000 0.0 1 +IA7 const_5 C13 C14 S C12 0.000 0.0 1 +IA7 const_6 N6 C13 C14 S 0.000 0.0 1 +IA7 const_7 C14 C13 N6 C12 0.000 0.0 1 +IA7 const_8 N5 C7 C8 C11 0.000 0.0 1 +IA7 const_9 C11 C8 C9 N3 0.000 0.0 1 +IA7 const_10 C10 C6 C7 N5 180.000 0.0 1 +IA7 sp2_sp2_2 C8 C7 N5 H51N 180.000 5.0 2 +IA7 sp2_sp2_3 C8 C9 N3 H31N 180.000 5.0 2 +IA7 const_11 N3 C9 N1 C10 180.000 0.0 1 +IA7 const_12 N2 C10 N1 C9 180.000 0.0 1 +IA7 const_13 N1 C10 C6 C7 0.000 0.0 1 +IA7 const_14 N1 C10 N2 C4 180.000 0.0 1 +IA7 const_15 C1 C4 N2 C10 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -233,37 +276,66 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -IA7 plan-1 C1 0.020 -IA7 plan-1 C10 0.020 -IA7 plan-1 C11 0.020 -IA7 plan-1 C12 0.020 -IA7 plan-1 C4 0.020 -IA7 plan-1 C5 0.020 -IA7 plan-1 C6 0.020 -IA7 plan-1 C7 0.020 -IA7 plan-1 C8 0.020 -IA7 plan-1 C9 0.020 -IA7 plan-1 N 0.020 -IA7 plan-1 N1 0.020 -IA7 plan-1 N2 0.020 -IA7 plan-1 N3 0.020 -IA7 plan-1 N5 0.020 -IA7 plan-2 C12 0.020 -IA7 plan-2 C13 0.020 -IA7 plan-2 C14 0.020 -IA7 plan-2 C5 0.020 -IA7 plan-2 H13 0.020 -IA7 plan-2 H14 0.020 -IA7 plan-2 N6 0.020 -IA7 plan-2 S 0.020 -IA7 plan-3 C7 0.020 -IA7 plan-3 H51N 0.020 -IA7 plan-3 H52N 0.020 -IA7 plan-3 N5 0.020 -IA7 plan-4 C9 0.020 -IA7 plan-4 H31N 0.020 -IA7 plan-4 H32N 0.020 -IA7 plan-4 N3 0.020 +IA7 plan-1 C1 0.020 +IA7 plan-1 C10 0.020 +IA7 plan-1 C12 0.020 +IA7 plan-1 C4 0.020 +IA7 plan-1 C5 0.020 +IA7 plan-1 C6 0.020 +IA7 plan-1 C7 0.020 +IA7 plan-1 N 0.020 +IA7 plan-1 N1 0.020 +IA7 plan-1 N2 0.020 +IA7 plan-2 C10 0.020 +IA7 plan-2 C11 0.020 +IA7 plan-2 C5 0.020 +IA7 plan-2 C6 0.020 +IA7 plan-2 C7 0.020 +IA7 plan-2 C8 0.020 +IA7 plan-2 C9 0.020 +IA7 plan-2 N1 0.020 +IA7 plan-2 N2 0.020 +IA7 plan-2 N3 0.020 +IA7 plan-2 N5 0.020 +IA7 plan-3 C12 0.020 +IA7 plan-3 C13 0.020 +IA7 plan-3 C14 0.020 +IA7 plan-3 C5 0.020 +IA7 plan-3 H13 0.020 +IA7 plan-3 H14 0.020 +IA7 plan-3 N6 0.020 +IA7 plan-3 S 0.020 +IA7 plan-4 C7 0.020 +IA7 plan-4 H51N 0.020 +IA7 plan-4 H52N 0.020 +IA7 plan-4 N5 0.020 +IA7 plan-5 C9 0.020 +IA7 plan-5 H31N 0.020 +IA7 plan-5 H32N 0.020 +IA7 plan-5 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +IA7 ring-1 C10 YES +IA7 ring-1 N2 YES +IA7 ring-1 C4 YES +IA7 ring-1 C6 YES +IA7 ring-1 C5 YES +IA7 ring-1 N YES +IA7 ring-2 C8 YES +IA7 ring-2 C7 YES +IA7 ring-2 C9 YES +IA7 ring-2 N1 YES +IA7 ring-2 C10 YES +IA7 ring-2 C6 YES +IA7 ring-3 C12 YES +IA7 ring-3 S YES +IA7 ring-3 C14 YES +IA7 ring-3 C13 YES +IA7 ring-3 N6 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -271,19 +343,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -IA7 InChI InChI 1.03 InChI=1S/C15H15N7S/c1-15(2,3)14-20-10(13-19-4-5-23-13)8-9(17)7(6-16)11(18)21-12(8)22-14/h4-5H,1-3H3,(H4,17,18,20,21,22) -IA7 InChIKey InChI 1.03 VDKRFQKJPXSMOG-UHFFFAOYSA-N -IA7 SMILES_CANONICAL CACTVS 3.385 CC(C)(C)c1nc2nc(N)c(C#N)c(N)c2c(n1)c3sccn3 -IA7 SMILES CACTVS 3.385 CC(C)(C)c1nc2nc(N)c(C#N)c(N)c2c(n1)c3sccn3 -IA7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CC(C)(C)c1nc(c2c(c(c(nc2n1)N)C#N)N)c3nccs3 -IA7 SMILES "OpenEye OEToolkits" 1.7.6 CC(C)(C)c1nc(c2c(c(c(nc2n1)N)C#N)N)c3nccs3 +IA7 InChI InChI 1.03 "InChI=1S/C15H15N7S/c1-15(2,3)14-20-10(13-19-4-5-23-13)8-9(17)7(6-16)11(18)21-12(8)22-14/h4-5H,1-3H3,(H4,17,18,20,21,22)" +IA7 InChIKey InChI 1.03 VDKRFQKJPXSMOG-UHFFFAOYSA-N +IA7 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)c1nc2nc(N)c(C#N)c(N)c2c(n1)c3sccn3" +IA7 SMILES CACTVS 3.385 "CC(C)(C)c1nc2nc(N)c(C#N)c(N)c2c(n1)c3sccn3" +IA7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1nc(c2c(c(c(nc2n1)N)C#N)N)c3nccs3" +IA7 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1nc(c2c(c(c(nc2n1)N)C#N)N)c3nccs3" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -IA7 acedrg 243 "dictionary generator" -IA7 acedrg_database 11 "data source" -IA7 rdkit 2017.03.2 "Chemoinformatics tool" -IA7 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IA7 acedrg 326 "dictionary generator" +IA7 acedrg_database 12 "data source" +IA7 rdkit 2023.03.3 "Chemoinformatics tool" +IA7 servalcat 0.4.120 'optimization tool' diff --git a/i/IB1.cif b/i/IB1.cif index 28f7fd4ee..711a98e9c 100644 --- a/i/IB1.cif +++ b/i/IB1.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,109 +7,155 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -IB1 IB1 4-{[4-(2,6-difluoro-4-methoxybenzene-1-carbonyl)pyrimidin-2-yl]amino}benzonitrile NON-POLYMER 39 27 . -# +IB1 IB1 "4-{[4-(2,6-difluoro-4-methoxybenzene-1-carbonyl)pyrimidin-2-yl]amino}benzonitrile" NON-POLYMER 39 27 . + data_comp_IB1 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -IB1 C01 C CR16 0 12.853 60.875 -13.197 -IB1 C02 C CR6 0 12.269 61.272 -14.393 -IB1 N03 N NRD6 0 11.168 62.040 -14.397 -IB1 C04 C CR6 0 10.644 62.422 -13.216 -IB1 N05 N NRD6 0 11.157 62.069 -12.008 -IB1 C06 C CR16 0 12.252 61.302 -12.025 -IB1 C07 C C 0 12.842 60.871 -15.731 -IB1 O08 O O 0 13.648 59.952 -15.785 -IB1 C09 C CR6 0 12.426 61.575 -17.006 -IB1 C10 C CR6 0 11.855 60.877 -18.062 -IB1 C11 C CR16 0 11.463 61.481 -19.238 -IB1 C12 C CR6 0 11.642 62.863 -19.378 -IB1 C13 C CR16 0 12.217 63.599 -18.338 -IB1 C14 C CR6 0 12.593 62.944 -17.185 -IB1 F15 F F 0 13.146 63.658 -16.177 -IB1 O16 O O2 0 11.310 63.604 -20.486 -IB1 N17 N NH1 0 9.521 63.210 -13.229 -IB1 C18 C CR6 0 8.872 63.852 -14.311 -IB1 C19 C CR16 0 7.480 63.746 -14.446 -IB1 C20 C CR16 0 6.831 64.365 -15.496 -IB1 C21 C CR6 0 7.555 65.103 -16.432 -IB1 C22 C CR16 0 8.939 65.215 -16.305 -IB1 C23 C CR16 0 9.591 64.600 -15.255 -IB1 C24 C CSP 0 6.875 65.748 -17.527 -IB1 N25 N NSP 0 6.352 66.237 -18.425 -IB1 F26 F F 0 11.680 59.542 -17.919 -IB1 C27 C CH3 0 10.513 63.029 -21.520 -IB1 H1 H H 0 13.622 60.337 -13.186 -IB1 H2 H H 0 12.632 61.041 -11.194 -IB1 H3 H H 0 11.076 60.962 -19.935 -IB1 H4 H H 0 12.347 64.538 -18.424 -IB1 H5 H H 0 9.149 63.332 -12.446 -IB1 H6 H H 0 6.988 63.249 -13.817 -IB1 H7 H H 0 5.897 64.285 -15.575 -IB1 H8 H H 0 9.435 65.711 -16.932 -IB1 H9 H H 0 10.526 64.675 -15.174 -IB1 H10 H H 0 9.693 62.674 -21.140 -IB1 H11 H H 0 11.008 62.312 -21.950 -IB1 H12 H H 0 10.296 63.710 -22.177 +IB1 C01 C1 C CR16 0 0.238 0.656 -3.499 +IB1 C02 C2 C CR6 0 -0.430 0.811 -2.293 +IB1 N03 N1 N N20 0 0.109 0.339 -1.160 +IB1 C04 C3 C CR6 0 1.330 -0.220 -1.206 +IB1 N05 N2 N N20 0 2.023 -0.420 -2.353 +IB1 C06 C4 C CR16 0 1.471 0.040 -3.472 +IB1 C07 C5 C C 0 -1.792 1.472 -2.246 +IB1 O08 O1 O O 0 -2.117 2.158 -3.205 +IB1 C09 C6 C CR6 0 -2.744 1.410 -1.072 +IB1 C10 C7 C CR6 0 -2.871 0.343 -0.187 +IB1 C11 C8 C CR16 0 -3.745 0.336 0.872 +IB1 C12 C9 C CR6 0 -4.511 1.479 1.124 +IB1 C13 C10 C CR16 0 -4.388 2.585 0.287 +IB1 C14 C11 C CR6 0 -3.511 2.528 -0.767 +IB1 F15 F1 F F 0 -3.397 3.614 -1.579 +IB1 O16 O2 O O 0 -5.431 1.713 2.121 +IB1 N17 N3 N NH1 0 1.844 -0.691 -0.019 +IB1 C18 C12 C CR6 0 3.129 -1.109 0.425 +IB1 C19 C13 C CR16 0 4.310 -0.769 -0.241 +IB1 C20 C14 C CR16 0 5.534 -1.175 0.241 +IB1 C21 C15 C CR6 0 5.616 -1.908 1.419 +IB1 C22 C16 C CR16 0 4.450 -2.230 2.105 +IB1 C23 C17 C CR16 0 3.226 -1.819 1.625 +IB1 C24 C18 C CSP 0 6.897 -2.329 1.925 +IB1 N25 N4 N NSP 0 7.915 -2.662 2.325 +IB1 F26 F2 F F 0 -2.150 -0.783 -0.431 +IB1 C27 C19 C CH3 0 -5.761 0.713 3.092 +IB1 H1 H1 H H 0 -0.132 0.966 -4.299 +IB1 H2 H2 H H 0 1.944 -0.069 -4.283 +IB1 H3 H3 H H 0 -3.808 -0.426 1.423 +IB1 H4 H4 H H 0 -4.898 3.363 0.442 +IB1 H5 H5 H H 0 1.224 -0.734 0.603 +IB1 H6 H6 H H 0 4.270 -0.275 -1.040 +IB1 H7 H7 H H 0 6.319 -0.950 -0.234 +IB1 H8 H8 H H 0 4.493 -2.727 2.906 +IB1 H9 H9 H H 0 2.442 -2.051 2.093 +IB1 H10 H10 H H 0 -6.116 -0.071 2.642 +IB1 H11 H11 H H 0 -6.429 1.065 3.703 +IB1 H12 H12 H H 0 -4.964 0.468 3.590 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +IB1 C01 C[6a](C[6a]N[6a]C)(C[6a]N[6a]H)(H){1|C<3>} +IB1 C02 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6a]O){1|H<1>,1|N<2>,1|N<3>} +IB1 N03 N[6a](C[6a]C[6a]C)(C[6a]N[6a]N){1|C<3>,1|H<1>} +IB1 C04 C[6a](N[6a]C[6a])2(NC[6a]H){1|H<1>,2|C<3>} +IB1 N05 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){1|C<3>,1|H<1>} +IB1 C06 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|N<2>,1|N<3>} +IB1 C07 C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(O) +IB1 O08 O(CC[6a]2) +IB1 C09 C[6a](C[6a]C[6a]F)2(CC[6a]O){1|C<3>,2|H<1>} +IB1 C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|C<3>,1|F<1>,1|O<2>} +IB1 C11 C[6a](C[6a]C[6a]F)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +IB1 C12 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|F<1>} +IB1 C13 C[6a](C[6a]C[6a]F)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +IB1 C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|C<3>,1|F<1>,1|O<2>} +IB1 F15 F(C[6a]C[6a]2) +IB1 O16 O(C[6a]C[6a]2)(CH3) +IB1 N17 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +IB1 C18 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,2|H<1>} +IB1 C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +IB1 C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +IB1 C21 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +IB1 C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +IB1 C23 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +IB1 C24 C(C[6a]C[6a]2)(N) +IB1 N25 N(CC[6a]) +IB1 F26 F(C[6a]C[6a]2) +IB1 C27 C(OC[6a])(H)3 +IB1 H1 H(C[6a]C[6a]2) +IB1 H2 H(C[6a]C[6a]N[6a]) +IB1 H3 H(C[6a]C[6a]2) +IB1 H4 H(C[6a]C[6a]2) +IB1 H5 H(NC[6a]2) +IB1 H6 H(C[6a]C[6a]2) +IB1 H7 H(C[6a]C[6a]2) +IB1 H8 H(C[6a]C[6a]2) +IB1 H9 H(C[6a]C[6a]2) +IB1 H10 H(CHHO) +IB1 H11 H(CHHO) +IB1 H12 H(CHHO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -IB1 O16 C27 SINGLE n 1.424 0.0117 1.424 0.0117 -IB1 C12 O16 SINGLE n 1.369 0.0100 1.369 0.0100 -IB1 C11 C12 SINGLE y 1.393 0.0100 1.393 0.0100 -IB1 C12 C13 DOUBLE y 1.393 0.0100 1.393 0.0100 -IB1 C10 C11 DOUBLE y 1.375 0.0100 1.375 0.0100 -IB1 C13 C14 SINGLE y 1.375 0.0100 1.375 0.0100 -IB1 C10 F26 SINGLE n 1.353 0.0100 1.353 0.0100 -IB1 C09 C10 SINGLE y 1.383 0.0122 1.383 0.0122 -IB1 C24 N25 TRIPLE n 1.149 0.0200 1.149 0.0200 -IB1 C21 C24 SINGLE n 1.441 0.0112 1.441 0.0112 -IB1 C09 C14 DOUBLE y 1.383 0.0122 1.383 0.0122 -IB1 C14 F15 SINGLE n 1.353 0.0100 1.353 0.0100 -IB1 C07 C09 SINGLE n 1.503 0.0184 1.503 0.0184 -IB1 C21 C22 DOUBLE y 1.392 0.0100 1.392 0.0100 -IB1 C22 C23 SINGLE y 1.377 0.0100 1.377 0.0100 -IB1 C20 C21 SINGLE y 1.392 0.0100 1.392 0.0100 -IB1 C07 O08 DOUBLE n 1.223 0.0104 1.223 0.0104 -IB1 C02 C07 SINGLE n 1.506 0.0100 1.506 0.0100 -IB1 C18 C23 DOUBLE y 1.398 0.0100 1.398 0.0100 -IB1 C19 C20 DOUBLE y 1.377 0.0100 1.377 0.0100 -IB1 C02 N03 SINGLE y 1.340 0.0100 1.340 0.0100 -IB1 N03 C04 DOUBLE y 1.342 0.0113 1.342 0.0113 -IB1 C01 C02 DOUBLE y 1.385 0.0105 1.385 0.0105 -IB1 C18 C19 SINGLE y 1.398 0.0100 1.398 0.0100 -IB1 N17 C18 SINGLE n 1.413 0.0102 1.413 0.0102 -IB1 C04 N17 SINGLE n 1.368 0.0100 1.368 0.0100 -IB1 C04 N05 SINGLE y 1.353 0.0100 1.353 0.0100 -IB1 C01 C06 SINGLE y 1.381 0.0100 1.381 0.0100 -IB1 N05 C06 DOUBLE y 1.331 0.0100 1.331 0.0100 -IB1 C01 H1 SINGLE n 1.082 0.0130 0.939 0.0102 -IB1 C06 H2 SINGLE n 1.082 0.0130 0.950 0.0100 -IB1 C11 H3 SINGLE n 1.082 0.0130 0.952 0.0160 -IB1 C13 H4 SINGLE n 1.082 0.0130 0.952 0.0160 -IB1 N17 H5 SINGLE n 1.016 0.0100 0.874 0.0200 -IB1 C19 H6 SINGLE n 1.082 0.0130 0.941 0.0138 -IB1 C20 H7 SINGLE n 1.082 0.0130 0.941 0.0168 -IB1 C22 H8 SINGLE n 1.082 0.0130 0.941 0.0168 -IB1 C23 H9 SINGLE n 1.082 0.0130 0.941 0.0138 -IB1 C27 H10 SINGLE n 1.089 0.0100 0.971 0.0157 -IB1 C27 H11 SINGLE n 1.089 0.0100 0.971 0.0157 -IB1 C27 H12 SINGLE n 1.089 0.0100 0.971 0.0157 +IB1 O16 C27 SINGLE n 1.424 0.0142 1.424 0.0142 +IB1 C12 O16 SINGLE n 1.369 0.0100 1.369 0.0100 +IB1 C11 C12 SINGLE y 1.393 0.0100 1.393 0.0100 +IB1 C12 C13 DOUBLE y 1.393 0.0100 1.393 0.0100 +IB1 C10 C11 DOUBLE y 1.373 0.0100 1.373 0.0100 +IB1 C13 C14 SINGLE y 1.373 0.0100 1.373 0.0100 +IB1 C10 F26 SINGLE n 1.360 0.0200 1.360 0.0200 +IB1 C09 C10 SINGLE y 1.386 0.0128 1.386 0.0128 +IB1 C24 N25 TRIPLE n 1.143 0.0104 1.143 0.0104 +IB1 C21 C24 SINGLE n 1.440 0.0107 1.440 0.0107 +IB1 C09 C14 DOUBLE y 1.386 0.0128 1.386 0.0128 +IB1 C14 F15 SINGLE n 1.360 0.0200 1.360 0.0200 +IB1 C07 C09 SINGLE n 1.495 0.0151 1.495 0.0151 +IB1 C21 C22 DOUBLE y 1.392 0.0100 1.392 0.0100 +IB1 C22 C23 SINGLE y 1.377 0.0100 1.377 0.0100 +IB1 C20 C21 SINGLE y 1.392 0.0100 1.392 0.0100 +IB1 C07 O08 DOUBLE n 1.221 0.0100 1.221 0.0100 +IB1 C02 C07 SINGLE n 1.506 0.0105 1.506 0.0105 +IB1 C18 C23 DOUBLE y 1.394 0.0100 1.394 0.0100 +IB1 C19 C20 DOUBLE y 1.377 0.0100 1.377 0.0100 +IB1 C02 N03 SINGLE y 1.340 0.0100 1.340 0.0100 +IB1 N03 C04 DOUBLE y 1.340 0.0111 1.340 0.0111 +IB1 C01 C02 DOUBLE y 1.386 0.0100 1.386 0.0100 +IB1 C18 C19 SINGLE y 1.394 0.0100 1.394 0.0100 +IB1 N17 C18 SINGLE n 1.414 0.0100 1.414 0.0100 +IB1 C04 N17 SINGLE n 1.369 0.0100 1.369 0.0100 +IB1 C04 N05 SINGLE y 1.353 0.0100 1.353 0.0100 +IB1 C01 C06 SINGLE y 1.381 0.0102 1.381 0.0102 +IB1 N05 C06 DOUBLE y 1.330 0.0100 1.330 0.0100 +IB1 C01 H1 SINGLE n 1.085 0.0150 0.934 0.0102 +IB1 C06 H2 SINGLE n 1.085 0.0150 0.945 0.0100 +IB1 C11 H3 SINGLE n 1.085 0.0150 0.943 0.0175 +IB1 C13 H4 SINGLE n 1.085 0.0150 0.943 0.0175 +IB1 N17 H5 SINGLE n 1.013 0.0120 0.876 0.0200 +IB1 C19 H6 SINGLE n 1.085 0.0150 0.942 0.0140 +IB1 C20 H7 SINGLE n 1.085 0.0150 0.944 0.0152 +IB1 C22 H8 SINGLE n 1.085 0.0150 0.944 0.0152 +IB1 C23 H9 SINGLE n 1.085 0.0150 0.942 0.0140 +IB1 C27 H10 SINGLE n 1.092 0.0100 0.971 0.0159 +IB1 C27 H11 SINGLE n 1.092 0.0100 0.971 0.0159 +IB1 C27 H12 SINGLE n 1.092 0.0100 0.971 0.0159 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -118,70 +163,71 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -IB1 C02 C01 C06 117.961 1.50 -IB1 C02 C01 H1 120.696 1.50 -IB1 C06 C01 H1 121.343 1.50 -IB1 C07 C02 N03 117.356 1.62 -IB1 C07 C02 C01 120.775 1.50 -IB1 N03 C02 C01 121.870 1.50 -IB1 C02 N03 C04 118.324 1.50 -IB1 N03 C04 N17 118.440 2.95 -IB1 N03 C04 N05 124.059 1.50 -IB1 N17 C04 N05 117.501 2.94 -IB1 C04 N05 C06 115.298 1.50 -IB1 C01 C06 N05 122.487 1.50 -IB1 C01 C06 H2 119.041 1.50 -IB1 N05 C06 H2 118.471 1.50 -IB1 C09 C07 O08 120.277 1.50 -IB1 C09 C07 C02 120.759 3.00 -IB1 O08 C07 C02 118.964 1.89 -IB1 C10 C09 C14 116.961 1.50 -IB1 C10 C09 C07 121.519 1.85 -IB1 C14 C09 C07 121.519 1.85 -IB1 C11 C10 F26 119.379 1.50 -IB1 C11 C10 C09 122.898 1.50 -IB1 F26 C10 C09 117.723 1.50 -IB1 C12 C11 C10 118.524 1.50 -IB1 C12 C11 H3 120.821 1.50 -IB1 C10 C11 H3 120.654 1.50 -IB1 O16 C12 C11 119.903 3.00 -IB1 O16 C12 C13 119.903 3.00 -IB1 C11 C12 C13 120.194 1.50 -IB1 C12 C13 C14 118.524 1.50 -IB1 C12 C13 H4 120.821 1.50 -IB1 C14 C13 H4 120.654 1.50 -IB1 C13 C14 C09 122.898 1.50 -IB1 C13 C14 F15 119.379 1.50 -IB1 C09 C14 F15 117.723 1.50 -IB1 C27 O16 C12 117.529 1.50 -IB1 C18 N17 C04 129.384 1.99 -IB1 C18 N17 H5 115.734 1.50 -IB1 C04 N17 H5 114.882 1.54 -IB1 C23 C18 C19 118.893 1.50 -IB1 C23 C18 N17 120.554 3.00 -IB1 C19 C18 N17 120.554 3.00 -IB1 C20 C19 C18 120.239 1.50 -IB1 C20 C19 H6 120.040 1.50 -IB1 C18 C19 H6 119.721 1.50 -IB1 C21 C20 C19 120.262 1.50 -IB1 C21 C20 H7 120.250 1.50 -IB1 C19 C20 H7 119.488 1.50 -IB1 C24 C21 C22 119.947 1.50 -IB1 C24 C21 C20 119.947 1.50 -IB1 C22 C21 C20 120.106 1.50 -IB1 C21 C22 C23 120.262 1.50 -IB1 C21 C22 H8 120.250 1.50 -IB1 C23 C22 H8 119.488 1.50 -IB1 C22 C23 C18 120.239 1.50 -IB1 C22 C23 H9 120.040 1.50 -IB1 C18 C23 H9 119.721 1.50 -IB1 N25 C24 C21 177.968 1.50 -IB1 O16 C27 H10 109.428 1.50 -IB1 O16 C27 H11 109.428 1.50 -IB1 O16 C27 H12 109.428 1.50 -IB1 H10 C27 H11 109.509 1.50 -IB1 H10 C27 H12 109.509 1.50 -IB1 H11 C27 H12 109.509 1.50 +IB1 C02 C01 C06 117.839 1.50 +IB1 C02 C01 H1 120.788 1.50 +IB1 C06 C01 H1 121.374 1.50 +IB1 C07 C02 N03 117.692 3.00 +IB1 C07 C02 C01 120.369 1.50 +IB1 N03 C02 C01 121.939 1.50 +IB1 C02 N03 C04 118.303 1.50 +IB1 N03 C04 N17 117.784 3.00 +IB1 N03 C04 N05 124.083 2.05 +IB1 N17 C04 N05 118.133 3.00 +IB1 C04 N05 C06 115.310 1.50 +IB1 C01 C06 N05 122.526 1.50 +IB1 C01 C06 H2 118.961 1.50 +IB1 N05 C06 H2 118.512 1.50 +IB1 C09 C07 O08 120.442 2.12 +IB1 C09 C07 C02 121.003 2.27 +IB1 O08 C07 C02 118.555 1.68 +IB1 C10 C09 C14 117.010 1.97 +IB1 C10 C09 C07 121.495 2.75 +IB1 C14 C09 C07 121.495 2.75 +IB1 C11 C10 F26 119.325 1.50 +IB1 C11 C10 C09 123.033 1.50 +IB1 F26 C10 C09 117.642 1.50 +IB1 C12 C11 C10 118.275 1.50 +IB1 C12 C11 H3 120.984 1.50 +IB1 C10 C11 H3 120.741 1.50 +IB1 O16 C12 C11 119.814 3.00 +IB1 O16 C12 C13 119.814 3.00 +IB1 C11 C12 C13 120.373 1.50 +IB1 C12 C13 C14 118.275 1.50 +IB1 C12 C13 H4 120.984 1.50 +IB1 C14 C13 H4 120.741 1.50 +IB1 C13 C14 C09 123.033 1.50 +IB1 C13 C14 F15 119.325 1.50 +IB1 C09 C14 F15 117.642 1.50 +IB1 C27 O16 C12 117.513 1.50 +IB1 C18 N17 C04 129.169 3.00 +IB1 C18 N17 H5 116.032 3.00 +IB1 C04 N17 H5 114.799 3.00 +IB1 C23 C18 C19 118.774 1.50 +IB1 C23 C18 N17 120.613 3.00 +IB1 C19 C18 N17 120.613 3.00 +IB1 C20 C19 C18 120.239 1.50 +IB1 C20 C19 H6 120.023 1.50 +IB1 C18 C19 H6 119.739 1.50 +IB1 C21 C20 C19 120.397 1.50 +IB1 C21 C20 H7 120.162 1.50 +IB1 C19 C20 H7 119.441 1.50 +IB1 C24 C21 C22 120.023 1.50 +IB1 C24 C21 C20 120.023 1.50 +IB1 C22 C21 C20 119.954 1.50 +IB1 C21 C22 C23 120.397 1.50 +IB1 C21 C22 H8 120.162 1.50 +IB1 C23 C22 H8 119.441 1.50 +IB1 C22 C23 C18 120.239 1.50 +IB1 C22 C23 H9 120.023 1.50 +IB1 C18 C23 H9 119.739 1.50 +IB1 N25 C24 C21 180.000 3.00 +IB1 O16 C27 H10 109.437 1.50 +IB1 O16 C27 H11 109.437 1.50 +IB1 O16 C27 H12 109.437 1.50 +IB1 H10 C27 H11 109.501 1.55 +IB1 H10 C27 H12 109.501 1.55 +IB1 H11 C27 H12 109.501 1.55 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -192,97 +238,123 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -IB1 const_sp2_sp2_2 C06 C01 C02 C07 180.000 5.0 2 -IB1 const_61 C02 C01 C06 N05 0.000 10.0 2 -IB1 const_22 C10 C11 C12 O16 180.000 10.0 2 -IB1 const_27 O16 C12 C13 C14 180.000 10.0 2 -IB1 sp2_sp2_1 C11 C12 O16 C27 180.000 5.0 2 -IB1 const_30 C12 C13 C14 F15 180.000 10.0 2 -IB1 sp3_sp3_2 H10 C27 O16 C12 -60.000 10.0 3 -IB1 sp2_sp2_11 C23 C18 N17 C04 180.000 5.0 2 -IB1 const_59 N17 C18 C19 C20 180.000 10.0 2 -IB1 const_35 N17 C18 C23 C22 180.000 10.0 2 -IB1 const_49 C18 C19 C20 C21 0.000 10.0 2 -IB1 const_46 C19 C20 C21 C24 180.000 10.0 2 -IB1 const_sp2_sp2_6 C07 C02 N03 C04 180.000 5.0 2 -IB1 sp2_sp2_10 N03 C02 C07 O08 180.000 5.0 2 -IB1 const_43 C24 C21 C22 C23 180.000 10.0 2 -IB1 other_tor_1 N25 C24 C21 C22 90.000 10.0 1 -IB1 const_37 C21 C22 C23 C18 0.000 10.0 2 -IB1 const_sp2_sp2_8 N17 C04 N03 C02 180.000 5.0 2 -IB1 sp2_sp2_15 N03 C04 N17 C18 180.000 5.0 2 -IB1 const_10 N17 C04 N05 C06 180.000 10.0 2 -IB1 const_11 C01 C06 N05 C04 0.000 10.0 2 -IB1 sp2_sp2_5 O08 C07 C09 C10 0.000 5.0 2 -IB1 const_56 C07 C09 C14 F15 0.000 10.0 2 -IB1 const_16 C07 C09 C10 F26 0.000 10.0 2 -IB1 const_19 F26 C10 C11 C12 180.000 10.0 2 +IB1 const_0 C06 C01 C02 C07 180.000 0.0 1 +IB1 const_1 C02 C01 C06 N05 0.000 0.0 1 +IB1 const_2 C10 C11 C12 O16 180.000 0.0 1 +IB1 const_3 O16 C12 C13 C14 180.000 0.0 1 +IB1 sp2_sp2_1 C11 C12 O16 C27 180.000 5.0 2 +IB1 const_4 C12 C13 C14 F15 180.000 0.0 1 +IB1 sp2_sp3_1 H10 C27 O16 C12 -60.000 20.0 3 +IB1 sp2_sp2_2 C23 C18 N17 C04 180.000 5.0 2 +IB1 const_5 N17 C18 C19 C20 180.000 0.0 1 +IB1 const_6 N17 C18 C23 C22 180.000 0.0 1 +IB1 const_7 C18 C19 C20 C21 0.000 0.0 1 +IB1 const_8 C19 C20 C21 C24 180.000 0.0 1 +IB1 const_9 C07 C02 N03 C04 180.000 0.0 1 +IB1 sp2_sp2_3 N03 C02 C07 O08 180.000 5.0 2 +IB1 const_10 C24 C21 C22 C23 180.000 0.0 1 +IB1 const_11 C21 C22 C23 C18 0.000 0.0 1 +IB1 const_12 N17 C04 N03 C02 180.000 0.0 1 +IB1 sp2_sp2_4 N03 C04 N17 C18 180.000 5.0 2 +IB1 const_13 N17 C04 N05 C06 180.000 0.0 1 +IB1 const_14 C01 C06 N05 C04 0.000 0.0 1 +IB1 sp2_sp2_5 O08 C07 C09 C10 0.000 5.0 2 +IB1 const_15 C07 C09 C14 F15 0.000 0.0 1 +IB1 const_16 C07 C09 C10 F26 0.000 0.0 1 +IB1 const_17 F26 C10 C11 C12 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -IB1 plan-1 C01 0.020 -IB1 plan-1 C02 0.020 -IB1 plan-1 C04 0.020 -IB1 plan-1 C06 0.020 -IB1 plan-1 C07 0.020 -IB1 plan-1 H1 0.020 -IB1 plan-1 H2 0.020 -IB1 plan-1 N03 0.020 -IB1 plan-1 N05 0.020 -IB1 plan-1 N17 0.020 -IB1 plan-2 C07 0.020 -IB1 plan-2 C09 0.020 -IB1 plan-2 C10 0.020 -IB1 plan-2 C11 0.020 -IB1 plan-2 C12 0.020 -IB1 plan-2 C13 0.020 -IB1 plan-2 C14 0.020 -IB1 plan-2 F15 0.020 -IB1 plan-2 F26 0.020 -IB1 plan-2 H3 0.020 -IB1 plan-2 H4 0.020 -IB1 plan-2 O16 0.020 -IB1 plan-3 C18 0.020 -IB1 plan-3 C19 0.020 -IB1 plan-3 C20 0.020 -IB1 plan-3 C21 0.020 -IB1 plan-3 C22 0.020 -IB1 plan-3 C23 0.020 -IB1 plan-3 C24 0.020 -IB1 plan-3 H6 0.020 -IB1 plan-3 H7 0.020 -IB1 plan-3 H8 0.020 -IB1 plan-3 H9 0.020 -IB1 plan-3 N17 0.020 -IB1 plan-4 C02 0.020 -IB1 plan-4 C07 0.020 -IB1 plan-4 C09 0.020 -IB1 plan-4 O08 0.020 -IB1 plan-5 C04 0.020 -IB1 plan-5 C18 0.020 -IB1 plan-5 H5 0.020 -IB1 plan-5 N17 0.020 +IB1 plan-1 C01 0.020 +IB1 plan-1 C02 0.020 +IB1 plan-1 C04 0.020 +IB1 plan-1 C06 0.020 +IB1 plan-1 C07 0.020 +IB1 plan-1 H1 0.020 +IB1 plan-1 H2 0.020 +IB1 plan-1 N03 0.020 +IB1 plan-1 N05 0.020 +IB1 plan-1 N17 0.020 +IB1 plan-2 C07 0.020 +IB1 plan-2 C09 0.020 +IB1 plan-2 C10 0.020 +IB1 plan-2 C11 0.020 +IB1 plan-2 C12 0.020 +IB1 plan-2 C13 0.020 +IB1 plan-2 C14 0.020 +IB1 plan-2 F15 0.020 +IB1 plan-2 F26 0.020 +IB1 plan-2 H3 0.020 +IB1 plan-2 H4 0.020 +IB1 plan-2 O16 0.020 +IB1 plan-3 C18 0.020 +IB1 plan-3 C19 0.020 +IB1 plan-3 C20 0.020 +IB1 plan-3 C21 0.020 +IB1 plan-3 C22 0.020 +IB1 plan-3 C23 0.020 +IB1 plan-3 C24 0.020 +IB1 plan-3 H6 0.020 +IB1 plan-3 H7 0.020 +IB1 plan-3 H8 0.020 +IB1 plan-3 H9 0.020 +IB1 plan-3 N17 0.020 +IB1 plan-4 C02 0.020 +IB1 plan-4 C07 0.020 +IB1 plan-4 C09 0.020 +IB1 plan-4 O08 0.020 +IB1 plan-5 C04 0.020 +IB1 plan-5 C18 0.020 +IB1 plan-5 H5 0.020 +IB1 plan-5 N17 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +IB1 ring-1 C01 YES +IB1 ring-1 C02 YES +IB1 ring-1 N03 YES +IB1 ring-1 C04 YES +IB1 ring-1 N05 YES +IB1 ring-1 C06 YES +IB1 ring-2 C09 YES +IB1 ring-2 C10 YES +IB1 ring-2 C11 YES +IB1 ring-2 C12 YES +IB1 ring-2 C13 YES +IB1 ring-2 C14 YES +IB1 ring-3 C18 YES +IB1 ring-3 C19 YES +IB1 ring-3 C20 YES +IB1 ring-3 C21 YES +IB1 ring-3 C22 YES +IB1 ring-3 C23 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -IB1 SMILES ACDLabs 12.01 c1cnc(nc1C(=O)c2c(F)cc(cc2F)OC)Nc3ccc(cc3)C#N -IB1 InChI InChI 1.03 InChI=1S/C19H12F2N4O2/c1-27-13-8-14(20)17(15(21)9-13)18(26)16-6-7-23-19(25-16)24-12-4-2-11(10-22)3-5-12/h2-9H,1H3,(H,23,24,25) -IB1 InChIKey InChI 1.03 FZZMKUKEMAVUGK-UHFFFAOYSA-N -IB1 SMILES_CANONICAL CACTVS 3.385 COc1cc(F)c(c(F)c1)C(=O)c2ccnc(Nc3ccc(cc3)C#N)n2 -IB1 SMILES CACTVS 3.385 COc1cc(F)c(c(F)c1)C(=O)c2ccnc(Nc3ccc(cc3)C#N)n2 -IB1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 COc1cc(c(c(c1)F)C(=O)c2ccnc(n2)Nc3ccc(cc3)C#N)F -IB1 SMILES "OpenEye OEToolkits" 2.0.4 COc1cc(c(c(c1)F)C(=O)c2ccnc(n2)Nc3ccc(cc3)C#N)F +IB1 SMILES ACDLabs 12.01 "c1cnc(nc1C(=O)c2c(F)cc(cc2F)OC)Nc3ccc(cc3)C#N" +IB1 InChI InChI 1.03 "InChI=1S/C19H12F2N4O2/c1-27-13-8-14(20)17(15(21)9-13)18(26)16-6-7-23-19(25-16)24-12-4-2-11(10-22)3-5-12/h2-9H,1H3,(H,23,24,25)" +IB1 InChIKey InChI 1.03 FZZMKUKEMAVUGK-UHFFFAOYSA-N +IB1 SMILES_CANONICAL CACTVS 3.385 "COc1cc(F)c(c(F)c1)C(=O)c2ccnc(Nc3ccc(cc3)C#N)n2" +IB1 SMILES CACTVS 3.385 "COc1cc(F)c(c(F)c1)C(=O)c2ccnc(Nc3ccc(cc3)C#N)n2" +IB1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "COc1cc(c(c(c1)F)C(=O)c2ccnc(n2)Nc3ccc(cc3)C#N)F" +IB1 SMILES "OpenEye OEToolkits" 2.0.4 "COc1cc(c(c(c1)F)C(=O)c2ccnc(n2)Nc3ccc(cc3)C#N)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -IB1 acedrg 243 "dictionary generator" -IB1 acedrg_database 11 "data source" -IB1 rdkit 2017.03.2 "Chemoinformatics tool" -IB1 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IB1 acedrg 326 "dictionary generator" +IB1 acedrg_database 12 "data source" +IB1 rdkit 2023.03.3 "Chemoinformatics tool" +IB1 servalcat 0.4.120 'optimization tool' diff --git a/i/IC3.cif b/i/IC3.cif index 4491102ec..f621dd5ae 100644 --- a/i/IC3.cif +++ b/i/IC3.cif @@ -7,84 +7,120 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -IC3 IC3 "[2-(5-amino-4-cyano-1H-pyrazol-1-yl)-5-(trifluoromethyl)phenyl](hydroxy)oxoammonium" NON-POLYMER 27 21 . +IC3 IC3 "[2-(5-amino-4-cyano-1H-pyrazol-1-yl)-5-(trifluoromethyl)phenyl](hydroxy)oxoammonium" NON-POLYMER 28 21 . data_comp_IC3 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -IC3 N4 N NSP 0 24.116 2.828 34.732 -IC3 C11 C CSP 0 23.548 2.106 34.042 -IC3 C9 C CR5 0 22.817 1.249 33.186 -IC3 C10 C CR5 0 22.483 1.513 31.869 -IC3 N5 N NH2 0 22.745 2.592 31.089 -IC3 C8 C CR15 0 22.299 -0.000 33.482 -IC3 N2 N NRD5 0 21.664 -0.534 32.444 -IC3 N1 N NT 0 21.772 0.395 31.428 -IC3 C1 C CR6 0 21.178 0.109 30.162 -IC3 C2 C CR6 0 21.664 -0.945 29.353 -IC3 N3 N N 1 22.783 -1.781 29.771 -IC3 O2 O O 0 23.866 -1.245 29.946 -IC3 O1 O OC -1 22.581 -2.975 29.925 -IC3 C3 C CR16 0 21.072 -1.211 28.115 -IC3 C4 C CR6 0 20.002 -0.446 27.678 -IC3 C7 C CT 0 19.377 -0.734 26.350 -IC3 F3 F F 0 19.964 -0.076 25.356 -IC3 F2 F F 0 19.425 -2.020 26.012 -IC3 F1 F F 0 18.089 -0.404 26.290 -IC3 C5 C CR16 0 19.528 0.593 28.469 -IC3 C6 C CR16 0 20.107 0.867 29.700 -IC3 H51N H H 0 22.906 2.486 30.237 -IC3 H52N H H 0 22.752 3.393 31.441 -IC3 H8 H H 0 22.378 -0.437 34.320 -IC3 H31C H H 0 21.403 -1.913 27.585 -IC3 H5 H H 0 18.803 1.122 28.179 -IC3 H61C H H 0 19.776 1.570 30.229 +IC3 N4 N4 N NSP 0 5.745 -1.156 -1.169 +IC3 C11 C11 C CSP 0 4.743 -0.846 -0.717 +IC3 C9 C9 C CR5 0 3.502 -0.461 -0.156 +IC3 C10 C10 C CR5 0 2.226 -0.690 -0.715 +IC3 N5 N5 N NH2 0 1.973 -1.276 -1.896 +IC3 C8 C8 C CR15 0 3.304 0.186 1.020 +IC3 N2 N2 N N20 0 2.024 0.392 1.259 +IC3 N1 N1 N NH0 0 1.349 -0.090 0.150 +IC3 C1 C1 C CR6 0 -0.090 -0.055 0.162 +IC3 C2 C2 C CR6 0 -0.827 1.029 0.683 +IC3 N3 N3 N NH0 1 -0.226 2.345 1.060 +IC3 O2 O2 O O 0 -0.812 3.103 1.811 +IC3 O1 O1 O OH1 0 0.818 2.660 0.513 +IC3 C3 C3 C CR16 0 -2.222 0.982 0.695 +IC3 C4 C4 C CR6 0 -2.881 -0.168 0.317 +IC3 C7 C7 C CT 0 -4.372 -0.202 0.389 +IC3 F3 F3 F F 0 -4.942 -1.224 -0.232 +IC3 F2 F2 F F 0 -4.946 0.861 -0.152 +IC3 F1 F1 F F 0 -4.820 -0.250 1.630 +IC3 C5 C5 C CR16 0 -2.162 -1.266 -0.103 +IC3 C6 C6 C CR16 0 -0.782 -1.220 -0.151 +IC3 H51N H51N H H 0 1.160 -1.350 -2.199 +IC3 H52N H52N H H 0 2.629 -1.594 -2.377 +IC3 H8 H8 H H 0 3.991 0.452 1.609 +IC3 H1 H1 H H 0 0.653 3.145 -0.147 +IC3 H31C H31C H H 0 -2.720 1.726 0.983 +IC3 H5 H5 H H 0 -2.605 -2.059 -0.360 +IC3 H61C H61C H H 0 -0.304 -1.974 -0.447 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +IC3 N4 N(CC[5a]) +IC3 C11 C(C[5a]C[5a]2)(N) +IC3 C9 C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CN){1|C<3>} +IC3 C10 C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH){1|H<1>,2|C<3>} +IC3 N5 N(C[5a]C[5a]N[5a])(H)2 +IC3 C8 C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|N<3>} +IC3 N2 N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<2>,1|N<3>,2|C<3>} +IC3 N1 N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<2>,1|N<3>,2|C<3>,2|H<1>} +IC3 C1 C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|N<3>,2|H<1>,3|C<3>} +IC3 C2 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(NOO){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +IC3 N3 N(C[6a]C[6a]2)(OH)(O) +IC3 O2 O(NC[6a]O) +IC3 O1 O(NC[6a]O)(H) +IC3 C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +IC3 C4 C[6a](C[6a]C[6a]H)2(CF3){1|C<3>,1|H<1>,1|N<3>} +IC3 C7 C(C[6a]C[6a]2)(F)3 +IC3 F3 F(CC[6a]FF) +IC3 F2 F(CC[6a]FF) +IC3 F1 F(CC[6a]FF) +IC3 C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +IC3 C6 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,1|N<3>,2|C<3>} +IC3 H51N H(NC[5a]H) +IC3 H52N H(NC[5a]H) +IC3 H8 H(C[5a]C[5a]N[5a]) +IC3 H1 H(ON) +IC3 H31C H(C[6a]C[6a]2) +IC3 H5 H(C[6a]C[6a]2) +IC3 H61C H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -IC3 N4 C11 TRIPLE n 1.149 0.0200 1.149 0.0200 -IC3 C11 C9 SINGLE n 1.415 0.0100 1.415 0.0100 -IC3 C9 C10 DOUBLE y 1.389 0.0159 1.389 0.0159 -IC3 C9 C8 SINGLE y 1.371 0.0200 1.371 0.0200 -IC3 C10 N5 SINGLE n 1.357 0.0178 1.357 0.0178 -IC3 C10 N1 SINGLE y 1.413 0.0200 1.413 0.0200 -IC3 C8 N2 DOUBLE y 1.323 0.0123 1.323 0.0123 -IC3 N2 N1 SINGLE y 1.383 0.0159 1.383 0.0159 -IC3 N1 C1 SINGLE n 1.427 0.0105 1.427 0.0105 -IC3 C1 C2 DOUBLE y 1.407 0.0136 1.407 0.0136 -IC3 C1 C6 SINGLE y 1.386 0.0100 1.386 0.0100 -IC3 C2 N3 SINGLE n 1.457 0.0200 1.457 0.0200 -IC3 C2 C3 SINGLE y 1.394 0.0127 1.394 0.0127 -IC3 N3 O2 DOUBLE n 1.221 0.0162 1.221 0.0162 -IC3 N3 O1 SINGLE n 1.221 0.0162 1.221 0.0162 -IC3 C3 C4 DOUBLE y 1.382 0.0100 1.382 0.0100 -IC3 C4 C7 SINGLE n 1.491 0.0100 1.491 0.0100 -IC3 C4 C5 SINGLE y 1.383 0.0100 1.383 0.0100 -IC3 C7 F3 SINGLE n 1.329 0.0183 1.329 0.0183 -IC3 C7 F2 SINGLE n 1.329 0.0183 1.329 0.0183 -IC3 C7 F1 SINGLE n 1.329 0.0183 1.329 0.0183 -IC3 C5 C6 DOUBLE y 1.383 0.0100 1.383 0.0100 -IC3 N5 H51N SINGLE n 1.016 0.0100 0.874 0.0200 -IC3 N5 H52N SINGLE n 1.016 0.0100 0.874 0.0200 -IC3 C8 H8 SINGLE n 1.082 0.0130 0.948 0.0100 -IC3 C3 H31C SINGLE n 1.082 0.0130 0.939 0.0130 -IC3 C5 H5 SINGLE n 1.082 0.0130 0.943 0.0173 -IC3 C6 H61C SINGLE n 1.082 0.0130 0.940 0.0155 +IC3 N4 C11 TRIPLE n 1.142 0.0107 1.142 0.0107 +IC3 C11 C9 SINGLE n 1.415 0.0100 1.415 0.0100 +IC3 C9 C10 DOUBLE y 1.417 0.0200 1.417 0.0200 +IC3 C9 C8 SINGLE y 1.361 0.0187 1.361 0.0187 +IC3 C10 N5 SINGLE n 1.339 0.0117 1.339 0.0117 +IC3 C10 N1 SINGLE y 1.365 0.0105 1.365 0.0105 +IC3 C8 N2 DOUBLE y 1.317 0.0100 1.317 0.0100 +IC3 N2 N1 SINGLE y 1.381 0.0100 1.381 0.0100 +IC3 N1 C1 SINGLE n 1.429 0.0107 1.429 0.0107 +IC3 C1 C2 DOUBLE y 1.399 0.0106 1.399 0.0106 +IC3 C1 C6 SINGLE y 1.385 0.0108 1.385 0.0108 +IC3 C2 N3 SINGLE n 1.455 0.0200 1.455 0.0200 +IC3 C2 C3 SINGLE y 1.391 0.0100 1.391 0.0100 +IC3 N3 O2 DOUBLE n 1.215 0.0114 1.215 0.0114 +IC3 N3 O1 SINGLE n 1.220 0.0100 1.220 0.0100 +IC3 C3 C4 DOUBLE y 1.380 0.0100 1.380 0.0100 +IC3 C4 C7 SINGLE n 1.488 0.0103 1.488 0.0103 +IC3 C4 C5 SINGLE y 1.381 0.0151 1.381 0.0151 +IC3 C7 F3 SINGLE n 1.323 0.0200 1.323 0.0200 +IC3 C7 F2 SINGLE n 1.323 0.0200 1.323 0.0200 +IC3 C7 F1 SINGLE n 1.323 0.0200 1.323 0.0200 +IC3 C5 C6 DOUBLE y 1.383 0.0100 1.383 0.0100 +IC3 N5 H51N SINGLE n 1.013 0.0120 0.874 0.0200 +IC3 N5 H52N SINGLE n 1.013 0.0120 0.874 0.0200 +IC3 C8 H8 SINGLE n 1.085 0.0150 0.943 0.0101 +IC3 O1 H1 SINGLE n 0.972 0.0180 0.835 0.0100 +IC3 C3 H31C SINGLE n 1.085 0.0150 0.941 0.0133 +IC3 C5 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +IC3 C6 H61C SINGLE n 1.085 0.0150 0.941 0.0152 loop_ _chem_comp_angle.comp_id @@ -93,50 +129,51 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -IC3 N4 C11 C9 178.257 1.50 -IC3 C11 C9 C10 125.936 2.00 -IC3 C11 C9 C8 127.775 1.90 -IC3 C10 C9 C8 106.289 2.27 -IC3 C9 C10 N5 129.619 1.60 -IC3 C9 C10 N1 107.686 2.05 -IC3 N5 C10 N1 122.695 1.50 -IC3 C10 N5 H51N 119.952 1.50 -IC3 C10 N5 H52N 119.952 1.50 -IC3 H51N N5 H52N 120.096 1.50 -IC3 C9 C8 N2 110.638 1.50 -IC3 C9 C8 H8 125.894 2.15 -IC3 N2 C8 H8 123.468 1.50 -IC3 C8 N2 N1 104.747 1.50 -IC3 C10 N1 N2 111.372 1.50 -IC3 C10 N1 C1 130.111 1.53 -IC3 N2 N1 C1 118.146 1.73 -IC3 N1 C1 C2 120.871 1.50 -IC3 N1 C1 C6 120.864 1.50 -IC3 C2 C1 C6 118.265 1.50 -IC3 C1 C2 N3 121.485 1.50 -IC3 C1 C2 C3 120.371 2.11 -IC3 N3 C2 C3 118.144 1.50 -IC3 C2 N3 O2 118.049 1.50 -IC3 C2 N3 O1 118.049 1.50 -IC3 O2 N3 O1 123.903 1.50 -IC3 C2 C3 C4 120.507 1.50 -IC3 C2 C3 H31C 119.717 1.50 -IC3 C4 C3 H31C 119.777 1.50 -IC3 C3 C4 C7 119.128 1.50 -IC3 C3 C4 C5 120.904 1.50 -IC3 C7 C4 C5 119.968 1.50 -IC3 C4 C7 F3 112.813 1.50 -IC3 C4 C7 F2 112.813 1.50 -IC3 C4 C7 F1 112.813 1.50 -IC3 F3 C7 F2 105.974 1.50 -IC3 F3 C7 F1 105.974 1.50 -IC3 F2 C7 F1 105.974 1.50 -IC3 C4 C5 C6 120.381 1.50 -IC3 C4 C5 H5 120.167 1.50 -IC3 C6 C5 H5 119.452 1.50 -IC3 C1 C6 C5 119.572 1.50 -IC3 C1 C6 H61C 119.922 1.50 -IC3 C5 C6 H61C 120.506 1.50 +IC3 N4 C11 C9 180.000 3.00 +IC3 C11 C9 C10 124.827 3.00 +IC3 C11 C9 C8 127.363 2.21 +IC3 C10 C9 C8 107.809 3.00 +IC3 C9 C10 N5 128.955 3.00 +IC3 C9 C10 N1 106.147 1.50 +IC3 N5 C10 N1 124.898 3.00 +IC3 C10 N5 H51N 120.041 3.00 +IC3 C10 N5 H52N 120.041 3.00 +IC3 H51N N5 H52N 119.918 3.00 +IC3 C9 C8 N2 110.969 1.50 +IC3 C9 C8 H8 124.903 1.50 +IC3 N2 C8 H8 124.128 3.00 +IC3 C8 N2 N1 103.887 1.50 +IC3 C10 N1 N2 111.188 1.50 +IC3 C10 N1 C1 129.246 1.59 +IC3 N2 N1 C1 119.566 2.30 +IC3 N1 C1 C2 121.595 2.43 +IC3 N1 C1 C6 119.864 1.50 +IC3 C2 C1 C6 118.540 1.50 +IC3 C1 C2 N3 122.454 1.50 +IC3 C1 C2 C3 120.517 3.00 +IC3 N3 C2 C3 117.029 2.38 +IC3 C2 N3 O2 119.365 3.00 +IC3 C2 N3 O1 116.892 1.50 +IC3 O2 N3 O1 123.743 1.50 +IC3 N3 O1 H1 109.484 1.50 +IC3 C2 C3 C4 119.555 1.50 +IC3 C2 C3 H31C 120.341 1.50 +IC3 C4 C3 H31C 120.104 1.50 +IC3 C3 C4 C7 119.061 1.50 +IC3 C3 C4 C5 121.118 1.50 +IC3 C7 C4 C5 119.821 1.50 +IC3 C4 C7 F3 112.985 1.80 +IC3 C4 C7 F2 112.985 1.80 +IC3 C4 C7 F1 112.985 1.80 +IC3 F3 C7 F2 105.767 3.00 +IC3 F3 C7 F1 105.767 3.00 +IC3 F2 C7 F1 105.767 3.00 +IC3 C4 C5 C6 120.421 1.50 +IC3 C4 C5 H5 120.113 1.50 +IC3 C6 C5 H5 119.466 1.50 +IC3 C1 C6 C5 119.848 1.50 +IC3 C1 C6 H61C 119.769 1.50 +IC3 C5 C6 H61C 120.383 1.50 loop_ _chem_comp_tor.comp_id @@ -148,22 +185,21 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -IC3 const_22 C2 C3 C4 C7 180.000 10.0 2 -IC3 sp2_sp3_1 C3 C4 C7 F3 150.000 10.0 6 -IC3 const_27 C7 C4 C5 C6 180.000 10.0 2 -IC3 const_29 C4 C5 C6 C1 0.000 10.0 2 -IC3 other_tor_1 N4 C11 C9 C10 90.000 10.0 1 -IC3 const_sp2_sp2_4 N5 C10 C9 C11 0.000 5.0 2 -IC3 const_34 N2 C8 C9 C11 180.000 10.0 2 -IC3 sp2_sp2_1 C9 C10 N5 H51N 180.000 5.0 2 -IC3 const_sp2_sp2_7 N5 C10 N1 N2 180.000 5.0 2 -IC3 const_11 C9 C8 N2 N1 0.000 10.0 2 -IC3 const_sp2_sp2_9 C10 N1 N2 C8 0.000 5.0 2 -IC3 sp2_sp2_5 C2 C1 N1 C10 180.000 5.0 2 -IC3 const_39 N1 C1 C6 C5 180.000 10.0 2 -IC3 const_16 N1 C1 C2 N3 0.000 10.0 2 -IC3 sp2_sp2_9 C1 C2 N3 O2 180.000 5.0 2 -IC3 const_19 N3 C2 C3 C4 180.000 10.0 2 +IC3 const_0 C2 C3 C4 C7 180.000 0.0 1 +IC3 sp2_sp3_1 C3 C4 C7 F3 150.000 20.0 6 +IC3 const_1 C7 C4 C5 C6 180.000 0.0 1 +IC3 const_2 C4 C5 C6 C1 0.000 0.0 1 +IC3 const_3 N5 C10 C9 C11 0.000 0.0 1 +IC3 const_4 N2 C8 C9 C11 180.000 0.0 1 +IC3 sp2_sp2_1 C9 C10 N5 H51N 180.000 5.0 2 +IC3 const_5 N5 C10 N1 N2 180.000 0.0 1 +IC3 const_6 C9 C8 N2 N1 0.000 0.0 1 +IC3 const_7 C10 N1 N2 C8 0.000 0.0 1 +IC3 sp2_sp2_2 C2 C1 N1 C10 180.000 5.0 2 +IC3 const_8 N1 C1 C6 C5 180.000 0.0 1 +IC3 const_9 N1 C1 C2 N3 0.000 0.0 1 +IC3 sp2_sp2_3 C1 C2 N3 O2 0.000 5.0 2 +IC3 const_10 N3 C2 C3 C4 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -180,35 +216,52 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -IC3 plan-1 C1 0.020 -IC3 plan-1 C2 0.020 -IC3 plan-1 C3 0.020 -IC3 plan-1 C4 0.020 -IC3 plan-1 C5 0.020 -IC3 plan-1 C6 0.020 -IC3 plan-1 C7 0.020 +IC3 plan-1 C1 0.020 +IC3 plan-1 C2 0.020 +IC3 plan-1 C3 0.020 +IC3 plan-1 C4 0.020 +IC3 plan-1 C5 0.020 +IC3 plan-1 C6 0.020 +IC3 plan-1 C7 0.020 IC3 plan-1 H31C 0.020 -IC3 plan-1 H5 0.020 +IC3 plan-1 H5 0.020 IC3 plan-1 H61C 0.020 -IC3 plan-1 N1 0.020 -IC3 plan-1 N3 0.020 -IC3 plan-2 C1 0.020 -IC3 plan-2 C10 0.020 -IC3 plan-2 C11 0.020 -IC3 plan-2 C8 0.020 -IC3 plan-2 C9 0.020 -IC3 plan-2 H8 0.020 -IC3 plan-2 N1 0.020 -IC3 plan-2 N2 0.020 -IC3 plan-2 N5 0.020 -IC3 plan-3 C10 0.020 +IC3 plan-1 N1 0.020 +IC3 plan-1 N3 0.020 +IC3 plan-2 C1 0.020 +IC3 plan-2 C10 0.020 +IC3 plan-2 C11 0.020 +IC3 plan-2 C8 0.020 +IC3 plan-2 C9 0.020 +IC3 plan-2 H8 0.020 +IC3 plan-2 N1 0.020 +IC3 plan-2 N2 0.020 +IC3 plan-2 N5 0.020 +IC3 plan-3 C10 0.020 IC3 plan-3 H51N 0.020 IC3 plan-3 H52N 0.020 -IC3 plan-3 N5 0.020 -IC3 plan-4 C2 0.020 -IC3 plan-4 N3 0.020 -IC3 plan-4 O1 0.020 -IC3 plan-4 O2 0.020 +IC3 plan-3 N5 0.020 +IC3 plan-4 C2 0.020 +IC3 plan-4 N3 0.020 +IC3 plan-4 O1 0.020 +IC3 plan-4 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +IC3 ring-1 C1 YES +IC3 ring-1 C2 YES +IC3 ring-1 C3 YES +IC3 ring-1 C4 YES +IC3 ring-1 C5 YES +IC3 ring-1 C6 YES +IC3 ring-2 C9 YES +IC3 ring-2 C10 YES +IC3 ring-2 C8 YES +IC3 ring-2 N2 YES +IC3 ring-2 N1 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -216,20 +269,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -IC3 SMILES ACDLabs 10.04 FC(F)(F)c2cc(c(n1ncc(C#N)c1N)cc2)[N+](=O)O -IC3 SMILES_CANONICAL CACTVS 3.352 Nc1n(ncc1C#N)c2ccc(cc2[N+](O)=O)C(F)(F)F -IC3 SMILES CACTVS 3.352 Nc1n(ncc1C#N)c2ccc(cc2[N+](O)=O)C(F)(F)F -IC3 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 c1cc(c(cc1C(F)(F)F)[N+](=O)O)n2c(c(cn2)C#N)N -IC3 SMILES "OpenEye OEToolkits" 1.6.1 c1cc(c(cc1C(F)(F)F)[N+](=O)O)n2c(c(cn2)C#N)N -IC3 InChI InChI 1.03 InChI=1S/C11H7F3N5O2/c12-11(13,14)7-1-2-8(9(3-7)19(20)21)18-10(16)6(4-15)5-17-18/h1-3,5H,16H2,(H,20,21)/q+1 -IC3 InChIKey InChI 1.03 XSUKDZBLRKXERL-UHFFFAOYSA-N +IC3 SMILES ACDLabs 10.04 "FC(F)(F)c2cc(c(n1ncc(C#N)c1N)cc2)[N+](=O)O" +IC3 SMILES_CANONICAL CACTVS 3.352 "Nc1n(ncc1C#N)c2ccc(cc2[N+](O)=O)C(F)(F)F" +IC3 SMILES CACTVS 3.352 "Nc1n(ncc1C#N)c2ccc(cc2[N+](O)=O)C(F)(F)F" +IC3 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cc(c(cc1C(F)(F)F)[N+](=O)O)n2c(c(cn2)C#N)N" +IC3 SMILES "OpenEye OEToolkits" 1.6.1 "c1cc(c(cc1C(F)(F)F)[N+](=O)O)n2c(c(cn2)C#N)N" +IC3 InChI InChI 1.03 "InChI=1S/C11H7F3N5O2/c12-11(13,14)7-1-2-8(9(3-7)19(20)21)18-10(16)6(4-15)5-17-18/h1-3,5H,16H2,(H,20,21)/q+1" +IC3 InChIKey InChI 1.03 XSUKDZBLRKXERL-UHFFFAOYSA-N loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -IC3 acedrg 243 "dictionary generator" -IC3 acedrg_database 11 "data source" -IC3 rdkit 2017.03.2 "Chemoinformatics tool" -IC3 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IC3 acedrg 326 "dictionary generator" +IC3 acedrg_database 12 "data source" +IC3 rdkit 2023.03.3 "Chemoinformatics tool" +IC3 servalcat 0.4.120 'optimization tool' diff --git a/i/IEO.cif b/i/IEO.cif index 6b621a351..49b8d9d37 100644 --- a/i/IEO.cif +++ b/i/IEO.cif @@ -7,105 +7,148 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -IEO IEO 3-cyano-4-(piperidin-4-yloxy)-1H-indole-7-carboxamide NON-POLYMER 37 21 . +IEO IEO "3-cyano-4-(piperidin-4-yloxy)-1H-indole-7-carboxamide" NON-POLYMER 37 21 . data_comp_IEO loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -IEO N01 N NH2 0 -50.785 7.398 -4.118 -IEO C01 C C 0 -50.748 7.763 -5.393 -IEO O01 O O 0 -50.541 6.953 -6.296 -IEO C02 C CR6 0 -50.967 9.207 -5.718 -IEO C03 C CR16 0 -52.166 9.835 -5.359 -IEO C04 C CR16 0 -52.408 11.187 -5.647 -IEO C05 C CR6 0 -51.456 11.958 -6.301 -IEO O1 O O2 0 -51.618 13.286 -6.623 -IEO C06 C CH1 0 -52.565 14.196 -5.973 -IEO C07 C CH2 0 -52.168 14.437 -4.531 -IEO C08 C CH2 0 -50.813 15.108 -4.421 -IEO N02 N NT1 0 -50.337 15.641 -5.707 -IEO C09 C CH2 0 -51.394 16.375 -6.420 -IEO C10 C CH2 0 -52.575 15.489 -6.761 -IEO C11 C CR56 0 -50.234 11.360 -6.682 -IEO C12 C CR5 0 -49.047 11.813 -7.353 -IEO C13 C CR15 0 -48.177 10.744 -7.433 -IEO N03 N NR5 0 -48.766 9.658 -6.847 -IEO C14 C CR56 0 -50.009 9.995 -6.383 -IEO C1 C CSP 0 -48.786 13.119 -7.855 -IEO N1 N NSP 0 -48.568 14.160 -8.292 -IEO H011 H H 0 -50.937 7.999 -3.476 -IEO H012 H H 0 -50.658 6.545 -3.893 -IEO H03 H H 0 -52.836 9.342 -4.911 -IEO H04 H H 0 -53.233 11.570 -5.386 -IEO H06 H H 0 -53.481 13.798 -5.997 -IEO H071 H H 0 -52.851 15.009 -4.100 -IEO H072 H H 0 -52.148 13.574 -4.046 -IEO H081 H H 0 -50.153 14.453 -4.082 -IEO H082 H H 0 -50.871 15.851 -3.769 -IEO H02 H H 0 -49.664 16.201 -5.548 -IEO H091 H H 0 -51.017 16.752 -7.254 -IEO H092 H H 0 -51.702 17.126 -5.854 -IEO H101 H H 0 -53.416 15.976 -6.572 -IEO H102 H H 0 -52.558 15.278 -7.728 -IEO H13 H H 0 -47.319 10.740 -7.820 -IEO HA H H 0 -48.397 8.864 -6.781 +IEO N01 N01 N NH2 0 5.546 -1.378 -0.723 +IEO C01 C01 C C 0 4.528 -1.862 -0.021 +IEO O01 O01 O O 0 4.703 -2.838 0.728 +IEO C02 C02 C CR6 0 3.188 -1.150 -0.058 +IEO C03 C03 C CR16 0 2.097 -1.868 0.423 +IEO C04 C04 C CR16 0 0.803 -1.348 0.461 +IEO C05 C05 C CR6 0 0.533 -0.058 0.043 +IEO O1 O1 O O 0 -0.697 0.557 0.050 +IEO C06 C06 C CH1 0 -2.015 0.056 0.484 +IEO C07 C07 C CH2 0 -2.867 1.212 0.976 +IEO C08 C08 C CH2 0 -4.307 0.784 1.243 +IEO N02 N02 N N31 0 -4.935 0.048 0.127 +IEO C09 C09 C CH2 0 -4.103 -1.057 -0.391 +IEO C10 C10 C CH2 0 -2.660 -0.663 -0.687 +IEO C11 C11 C CR56 0 1.605 0.720 -0.428 +IEO C12 C12 C CR5 0 1.701 2.064 -0.924 +IEO C13 C13 C CR15 0 3.025 2.289 -1.239 +IEO N03 N03 N NH1 0 3.743 1.159 -0.970 +IEO C14 C14 C CR56 0 2.927 0.177 -0.473 +IEO C1 C1 C CSP 0 0.652 3.013 -1.067 +IEO N1 N1 N NSP 0 -0.192 3.775 -1.182 +IEO H011 H011 H H 0 6.375 -1.653 -0.552 +IEO H012 H012 H H 0 5.407 -0.873 -1.431 +IEO H03 H03 H H 0 2.216 -2.759 0.710 +IEO H04 H04 H H 0 0.102 -1.897 0.785 +IEO H06 H06 H H 0 -1.891 -0.593 1.235 +IEO H071 H071 H H 0 -2.857 1.932 0.305 +IEO H072 H072 H H 0 -2.474 1.574 1.803 +IEO H081 H081 H H 0 -4.847 1.592 1.430 +IEO H082 H082 H H 0 -4.327 0.215 2.053 +IEO H02 H02 H H 0 -5.107 0.616 -0.535 +IEO H091 H091 H H 0 -4.514 -1.397 -1.225 +IEO H092 H092 H H 0 -4.105 -1.796 0.268 +IEO H101 H101 H H 0 -2.136 -1.469 -0.898 +IEO H102 H102 H H 0 -2.634 -0.080 -1.479 +IEO H13 H13 H H 0 3.378 3.086 -1.585 +IEO HA HA H H 0 4.600 1.103 -1.100 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +IEO N01 N(CC[6a]O)(H)2 +IEO C01 C(C[6a]C[5a,6a]C[6a])(NHH)(O) +IEO O01 O(CC[6a]N) +IEO C02 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(CNO){2|H<1>,3|C<3>} +IEO C03 C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|N<3>,1|O<2>} +IEO C04 C[6a](C[6a]C[5a,6a]O)(C[6a]C[6a]H)(H){3|C<3>} +IEO C05 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(OC[6]){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +IEO O1 O(C[6a]C[5a,6a]C[6a])(C[6]C[6]2H) +IEO C06 C[6](C[6]C[6]HH)2(OC[6a])(H){1|N<3>,4|H<1>} +IEO C07 C[6](C[6]C[6]HO)(C[6]N[6]HH)(H)2{1|C<4>,3|H<1>} +IEO C08 C[6](C[6]C[6]HH)(N[6]C[6]H)(H)2{1|C<4>,1|O<2>,3|H<1>} +IEO N02 N[6](C[6]C[6]HH)2(H){1|C<4>,4|H<1>} +IEO C09 C[6](C[6]C[6]HH)(N[6]C[6]H)(H)2{1|C<4>,1|O<2>,3|H<1>} +IEO C10 C[6](C[6]C[6]HO)(C[6]N[6]HH)(H)2{1|C<4>,3|H<1>} +IEO C11 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]O){2|C<3>,3|H<1>} +IEO C12 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN){1|H<1>,1|O<2>,2|C<3>} +IEO C13 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>} +IEO N03 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<2>,3|C<3>} +IEO C14 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|C<2>,1|C<3>,1|O<2>,2|H<1>} +IEO C1 C(C[5a]C[5a,6a]C[5a])(N) +IEO N1 N(CC[5a]) +IEO H011 H(NCH) +IEO H012 H(NCH) +IEO H03 H(C[6a]C[6a]2) +IEO H04 H(C[6a]C[6a]2) +IEO H06 H(C[6]C[6]2O) +IEO H071 H(C[6]C[6]2H) +IEO H072 H(C[6]C[6]2H) +IEO H081 H(C[6]C[6]N[6]H) +IEO H082 H(C[6]C[6]N[6]H) +IEO H02 H(N[6]C[6]2) +IEO H091 H(C[6]C[6]N[6]H) +IEO H092 H(C[6]C[6]N[6]H) +IEO H101 H(C[6]C[6]2H) +IEO H102 H(C[6]C[6]2H) +IEO H13 H(C[5a]C[5a]N[5a]) +IEO HA H(N[5a]C[5a,6a]C[5a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -IEO N01 C01 SINGLE n 1.325 0.0100 1.325 0.0100 -IEO C01 O01 DOUBLE n 1.230 0.0114 1.230 0.0114 -IEO C01 C02 SINGLE n 1.496 0.0111 1.496 0.0111 -IEO C02 C03 DOUBLE y 1.396 0.0126 1.396 0.0126 -IEO C02 C14 SINGLE y 1.406 0.0100 1.406 0.0100 -IEO C03 C04 SINGLE y 1.400 0.0100 1.400 0.0100 -IEO C04 C05 DOUBLE y 1.381 0.0102 1.381 0.0102 -IEO C05 O1 SINGLE n 1.369 0.0135 1.369 0.0135 -IEO C05 C11 SINGLE y 1.400 0.0150 1.400 0.0150 -IEO O1 C06 SINGLE n 1.459 0.0155 1.459 0.0155 -IEO C06 C07 SINGLE n 1.512 0.0100 1.512 0.0100 -IEO C06 C10 SINGLE n 1.512 0.0100 1.512 0.0100 -IEO C07 C08 SINGLE n 1.510 0.0144 1.510 0.0144 -IEO C08 N02 SINGLE n 1.469 0.0100 1.469 0.0100 -IEO N02 C09 SINGLE n 1.469 0.0100 1.469 0.0100 -IEO C09 C10 SINGLE n 1.510 0.0144 1.510 0.0144 -IEO C11 C12 SINGLE y 1.438 0.0100 1.438 0.0100 -IEO C11 C14 DOUBLE y 1.411 0.0160 1.411 0.0160 -IEO C12 C13 DOUBLE y 1.379 0.0200 1.379 0.0200 -IEO C12 C1 SINGLE n 1.423 0.0100 1.423 0.0100 -IEO C13 N03 SINGLE y 1.364 0.0124 1.364 0.0124 -IEO N03 C14 SINGLE y 1.367 0.0100 1.367 0.0100 -IEO C1 N1 TRIPLE n 1.149 0.0200 1.149 0.0200 -IEO N01 H011 SINGLE n 1.016 0.0100 0.891 0.0200 -IEO N01 H012 SINGLE n 1.016 0.0100 0.891 0.0200 -IEO C03 H03 SINGLE n 1.082 0.0130 0.945 0.0200 -IEO C04 H04 SINGLE n 1.082 0.0130 0.948 0.0200 -IEO C06 H06 SINGLE n 1.089 0.0100 0.999 0.0100 -IEO C07 H071 SINGLE n 1.089 0.0100 0.990 0.0100 -IEO C07 H072 SINGLE n 1.089 0.0100 0.990 0.0100 -IEO C08 H081 SINGLE n 1.089 0.0100 0.990 0.0100 -IEO C08 H082 SINGLE n 1.089 0.0100 0.990 0.0100 -IEO N02 H02 SINGLE n 1.036 0.0160 0.890 0.0200 -IEO C09 H091 SINGLE n 1.089 0.0100 0.990 0.0100 -IEO C09 H092 SINGLE n 1.089 0.0100 0.990 0.0100 -IEO C10 H101 SINGLE n 1.089 0.0100 0.990 0.0100 -IEO C10 H102 SINGLE n 1.089 0.0100 0.990 0.0100 -IEO C13 H13 SINGLE n 1.082 0.0130 0.941 0.0142 -IEO N03 HA SINGLE n 1.016 0.0100 0.878 0.0200 +IEO N01 C01 SINGLE n 1.326 0.0100 1.326 0.0100 +IEO C01 O01 DOUBLE n 1.240 0.0108 1.240 0.0108 +IEO C01 C02 SINGLE n 1.499 0.0131 1.499 0.0131 +IEO C02 C03 DOUBLE y 1.387 0.0119 1.387 0.0119 +IEO C02 C14 SINGLE y 1.406 0.0100 1.406 0.0100 +IEO C03 C04 SINGLE y 1.397 0.0100 1.397 0.0100 +IEO C04 C05 DOUBLE y 1.380 0.0111 1.380 0.0111 +IEO C05 O1 SINGLE n 1.364 0.0123 1.364 0.0123 +IEO C05 C11 SINGLE y 1.404 0.0105 1.404 0.0105 +IEO O1 C06 SINGLE n 1.468 0.0122 1.468 0.0122 +IEO C06 C07 SINGLE n 1.512 0.0100 1.512 0.0100 +IEO C06 C10 SINGLE n 1.512 0.0100 1.512 0.0100 +IEO C07 C08 SINGLE n 1.515 0.0132 1.515 0.0132 +IEO C08 N02 SINGLE n 1.469 0.0100 1.469 0.0100 +IEO N02 C09 SINGLE n 1.469 0.0100 1.469 0.0100 +IEO C09 C10 SINGLE n 1.515 0.0132 1.515 0.0132 +IEO C11 C12 SINGLE y 1.436 0.0100 1.436 0.0100 +IEO C11 C14 DOUBLE y 1.420 0.0173 1.420 0.0173 +IEO C12 C13 DOUBLE y 1.385 0.0142 1.385 0.0142 +IEO C12 C1 SINGLE n 1.421 0.0100 1.421 0.0100 +IEO C13 N03 SINGLE y 1.365 0.0124 1.365 0.0124 +IEO N03 C14 SINGLE y 1.365 0.0100 1.365 0.0100 +IEO C1 N1 TRIPLE n 1.143 0.0100 1.143 0.0100 +IEO N01 H011 SINGLE n 1.013 0.0120 0.889 0.0200 +IEO N01 H012 SINGLE n 1.013 0.0120 0.889 0.0200 +IEO C03 H03 SINGLE n 1.085 0.0150 0.945 0.0200 +IEO C04 H04 SINGLE n 1.085 0.0150 0.948 0.0200 +IEO C06 H06 SINGLE n 1.092 0.0100 1.000 0.0100 +IEO C07 H071 SINGLE n 1.092 0.0100 0.984 0.0128 +IEO C07 H072 SINGLE n 1.092 0.0100 0.984 0.0128 +IEO C08 H081 SINGLE n 1.092 0.0100 0.990 0.0100 +IEO C08 H082 SINGLE n 1.092 0.0100 0.990 0.0100 +IEO N02 H02 SINGLE n 1.018 0.0520 0.884 0.0200 +IEO C09 H091 SINGLE n 1.092 0.0100 0.990 0.0100 +IEO C09 H092 SINGLE n 1.092 0.0100 0.990 0.0100 +IEO C10 H101 SINGLE n 1.092 0.0100 0.984 0.0128 +IEO C10 H102 SINGLE n 1.092 0.0100 0.984 0.0128 +IEO C13 H13 SINGLE n 1.085 0.0150 0.938 0.0112 +IEO N03 HA SINGLE n 1.013 0.0120 0.875 0.0200 loop_ _chem_comp_angle.comp_id @@ -114,74 +157,74 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -IEO C01 N01 H011 120.201 2.60 -IEO C01 N01 H012 120.201 2.60 -IEO H011 N01 H012 119.599 2.83 -IEO N01 C01 O01 122.026 1.50 -IEO N01 C01 C02 117.736 1.50 -IEO O01 C01 C02 120.238 1.52 -IEO C01 C02 C03 120.068 2.75 -IEO C01 C02 C14 122.671 2.66 -IEO C03 C02 C14 117.261 1.50 -IEO C02 C03 C04 121.782 1.50 -IEO C02 C03 H03 119.642 1.50 -IEO C04 C03 H03 118.576 1.50 -IEO C03 C04 C05 120.475 1.50 -IEO C03 C04 H04 119.480 1.50 -IEO C05 C04 H04 120.045 1.50 -IEO C04 C05 O1 121.770 3.00 -IEO C04 C05 C11 119.152 1.50 -IEO O1 C05 C11 119.077 3.00 -IEO C05 O1 C06 118.328 2.49 -IEO O1 C06 C07 108.743 2.55 -IEO O1 C06 C10 108.743 2.55 -IEO O1 C06 H06 109.196 2.19 -IEO C07 C06 C10 110.953 1.50 -IEO C07 C06 H06 109.129 1.50 -IEO C10 C06 H06 109.129 1.50 -IEO C06 C07 C08 111.257 1.50 -IEO C06 C07 H071 109.270 1.50 -IEO C06 C07 H072 109.270 1.50 -IEO C08 C07 H071 109.562 1.50 -IEO C08 C07 H072 109.562 1.50 -IEO H071 C07 H072 108.000 1.50 -IEO C07 C08 N02 111.116 1.92 -IEO C07 C08 H081 109.271 1.50 -IEO C07 C08 H082 109.271 1.50 -IEO N02 C08 H081 109.046 1.50 -IEO N02 C08 H082 109.046 1.50 -IEO H081 C08 H082 108.210 1.50 -IEO C08 N02 C09 111.207 1.50 -IEO C08 N02 H02 108.409 1.90 -IEO C09 N02 H02 108.409 1.90 -IEO N02 C09 C10 111.116 1.92 -IEO N02 C09 H091 109.046 1.50 -IEO N02 C09 H092 109.046 1.50 -IEO C10 C09 H091 109.271 1.50 -IEO C10 C09 H092 109.271 1.50 -IEO H091 C09 H092 108.210 1.50 -IEO C06 C10 C09 111.257 1.50 -IEO C06 C10 H101 109.270 1.50 -IEO C06 C10 H102 109.270 1.50 -IEO C09 C10 H101 109.562 1.50 -IEO C09 C10 H102 109.562 1.50 -IEO H101 C10 H102 108.000 1.50 -IEO C05 C11 C12 133.666 2.71 -IEO C05 C11 C14 119.095 1.50 -IEO C12 C11 C14 107.239 1.50 -IEO C11 C12 C13 108.032 1.50 -IEO C11 C12 C1 126.680 1.50 -IEO C13 C12 C1 125.288 2.24 -IEO C12 C13 N03 107.867 1.50 -IEO C12 C13 H13 127.352 1.50 -IEO N03 C13 H13 124.781 1.50 -IEO C13 N03 C14 108.974 1.50 -IEO C13 N03 HA 125.164 1.77 -IEO C14 N03 HA 125.862 1.93 -IEO C02 C14 C11 122.236 1.50 -IEO C02 C14 N03 129.876 1.50 -IEO C11 C14 N03 107.888 1.50 -IEO C12 C1 N1 178.257 1.50 +IEO C01 N01 H011 120.132 1.50 +IEO C01 N01 H012 120.132 1.50 +IEO H011 N01 H012 119.736 3.00 +IEO N01 C01 O01 121.957 1.50 +IEO N01 C01 C02 117.430 1.50 +IEO O01 C01 C02 120.613 1.50 +IEO C01 C02 C03 121.632 3.00 +IEO C01 C02 C14 120.990 3.00 +IEO C03 C02 C14 117.378 1.50 +IEO C02 C03 C04 121.767 1.50 +IEO C02 C03 H03 119.767 1.50 +IEO C04 C03 H03 118.466 1.50 +IEO C03 C04 C05 120.618 1.50 +IEO C03 C04 H04 119.491 1.50 +IEO C05 C04 H04 119.891 1.50 +IEO C04 C05 O1 121.813 3.00 +IEO C04 C05 C11 119.184 1.77 +IEO O1 C05 C11 119.003 3.00 +IEO C05 O1 C06 118.859 3.00 +IEO O1 C06 C07 108.925 3.00 +IEO O1 C06 C10 108.925 3.00 +IEO O1 C06 H06 109.473 2.06 +IEO C07 C06 C10 110.782 1.50 +IEO C07 C06 H06 109.090 1.50 +IEO C10 C06 H06 109.090 1.50 +IEO C06 C07 C08 111.228 1.50 +IEO C06 C07 H071 109.270 1.50 +IEO C06 C07 H072 109.270 1.50 +IEO C08 C07 H071 109.562 1.50 +IEO C08 C07 H072 109.562 1.50 +IEO H071 C07 H072 107.908 3.00 +IEO C07 C08 N02 111.677 2.94 +IEO C07 C08 H081 109.271 1.50 +IEO C07 C08 H082 109.271 1.50 +IEO N02 C08 H081 109.208 1.50 +IEO N02 C08 H082 109.208 1.50 +IEO H081 C08 H082 108.333 1.56 +IEO C08 N02 C09 111.183 1.50 +IEO C08 N02 H02 108.616 3.00 +IEO C09 N02 H02 108.616 3.00 +IEO N02 C09 C10 111.677 2.94 +IEO N02 C09 H091 109.208 1.50 +IEO N02 C09 H092 109.208 1.50 +IEO C10 C09 H091 109.271 1.50 +IEO C10 C09 H092 109.271 1.50 +IEO H091 C09 H092 108.333 1.56 +IEO C06 C10 C09 111.228 1.50 +IEO C06 C10 H101 109.270 1.50 +IEO C06 C10 H102 109.270 1.50 +IEO C09 C10 H101 109.562 1.50 +IEO C09 C10 H102 109.562 1.50 +IEO H101 C10 H102 107.908 3.00 +IEO C05 C11 C12 133.700 3.00 +IEO C05 C11 C14 119.135 2.29 +IEO C12 C11 C14 107.165 1.50 +IEO C11 C12 C13 107.789 1.50 +IEO C11 C12 C1 126.032 2.00 +IEO C13 C12 C1 126.180 3.00 +IEO C12 C13 N03 108.025 3.00 +IEO C12 C13 H13 126.429 3.00 +IEO N03 C13 H13 125.545 1.81 +IEO C13 N03 C14 109.224 1.50 +IEO C13 N03 HA 125.530 3.00 +IEO C14 N03 HA 125.246 3.00 +IEO C02 C14 C11 121.918 1.95 +IEO C02 C14 N03 130.285 2.99 +IEO C11 C14 N03 107.797 1.50 +IEO C12 C1 N1 180.000 3.00 loop_ _chem_comp_tor.comp_id @@ -193,27 +236,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -IEO sp2_sp2_3 O01 C01 N01 H011 0.000 5.0 2 -IEO sp3_sp3_19 C07 C08 N02 C09 60.000 10.0 3 -IEO sp3_sp3_25 C10 C09 N02 C08 -60.000 10.0 3 -IEO sp3_sp3_31 N02 C09 C10 C06 60.000 10.0 3 -IEO const_24 C05 C11 C12 C1 0.000 10.0 2 -IEO const_17 C05 C11 C14 C02 0.000 10.0 2 -IEO const_27 C1 C12 C13 N03 180.000 10.0 2 -IEO other_tor_1 N1 C1 C12 C11 90.000 10.0 1 -IEO const_29 C12 C13 N03 C14 0.000 10.0 2 -IEO const_35 C02 C14 N03 C13 180.000 10.0 2 -IEO sp2_sp2_5 N01 C01 C02 C03 180.000 5.0 2 -IEO const_39 C01 C02 C14 C11 180.000 10.0 2 -IEO const_sp2_sp2_3 C01 C02 C03 C04 180.000 5.0 2 -IEO const_sp2_sp2_5 C02 C03 C04 C05 0.000 5.0 2 -IEO const_10 C03 C04 C05 O1 180.000 10.0 2 -IEO const_16 O1 C05 C11 C12 0.000 10.0 2 -IEO sp2_sp2_9 C04 C05 O1 C06 180.000 5.0 2 -IEO sp3_sp3_40 C07 C06 O1 C05 180.000 10.0 3 -IEO sp3_sp3_46 O1 C06 C10 C09 60.000 10.0 3 -IEO sp3_sp3_7 O1 C06 C07 C08 180.000 10.0 3 -IEO sp3_sp3_10 C06 C07 C08 N02 -60.000 10.0 3 +IEO sp2_sp2_1 O01 C01 N01 H011 0.000 5.0 2 +IEO sp3_sp3_1 C07 C08 N02 C09 60.000 10.0 3 +IEO sp3_sp3_2 C10 C09 N02 C08 -60.000 10.0 3 +IEO sp3_sp3_3 N02 C09 C10 C06 60.000 10.0 3 +IEO const_0 C05 C11 C12 C1 0.000 0.0 1 +IEO const_1 C05 C11 C14 C02 0.000 0.0 1 +IEO const_2 C1 C12 C13 N03 180.000 0.0 1 +IEO const_3 C12 C13 N03 C14 0.000 0.0 1 +IEO const_4 C02 C14 N03 C13 180.000 0.0 1 +IEO sp2_sp2_2 N01 C01 C02 C03 180.000 5.0 2 +IEO const_5 C01 C02 C14 C11 180.000 0.0 1 +IEO const_6 C01 C02 C03 C04 180.000 0.0 1 +IEO const_7 C02 C03 C04 C05 0.000 0.0 1 +IEO const_8 C03 C04 C05 O1 180.000 0.0 1 +IEO const_9 O1 C05 C11 C12 0.000 0.0 1 +IEO sp2_sp2_3 C04 C05 O1 C06 180.000 5.0 2 +IEO sp2_sp3_1 C07 C06 O1 C05 180.000 20.0 3 +IEO sp3_sp3_4 O1 C06 C10 C09 60.000 10.0 3 +IEO sp3_sp3_5 O1 C06 C07 C08 180.000 10.0 3 +IEO sp3_sp3_6 C06 C07 C08 N02 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -223,7 +265,7 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -IEO chir_1 C06 O1 C07 C10 both +IEO chir_1 C06 O1 C07 C10 both IEO chir_2 N02 C08 C09 H02 both loop_ @@ -231,30 +273,59 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -IEO plan-1 C01 0.020 -IEO plan-1 C02 0.020 -IEO plan-1 C03 0.020 -IEO plan-1 C04 0.020 -IEO plan-1 C05 0.020 -IEO plan-1 C1 0.020 -IEO plan-1 C11 0.020 -IEO plan-1 C12 0.020 -IEO plan-1 C13 0.020 -IEO plan-1 C14 0.020 -IEO plan-1 H03 0.020 -IEO plan-1 H04 0.020 -IEO plan-1 H13 0.020 -IEO plan-1 HA 0.020 -IEO plan-1 N03 0.020 -IEO plan-1 O1 0.020 -IEO plan-2 C01 0.020 -IEO plan-2 H011 0.020 -IEO plan-2 H012 0.020 -IEO plan-2 N01 0.020 -IEO plan-3 C01 0.020 -IEO plan-3 C02 0.020 -IEO plan-3 N01 0.020 -IEO plan-3 O01 0.020 +IEO plan-1 C02 0.020 +IEO plan-1 C05 0.020 +IEO plan-1 C1 0.020 +IEO plan-1 C11 0.020 +IEO plan-1 C12 0.020 +IEO plan-1 C13 0.020 +IEO plan-1 C14 0.020 +IEO plan-1 H13 0.020 +IEO plan-1 HA 0.020 +IEO plan-1 N03 0.020 +IEO plan-2 C01 0.020 +IEO plan-2 C02 0.020 +IEO plan-2 C03 0.020 +IEO plan-2 C04 0.020 +IEO plan-2 C05 0.020 +IEO plan-2 C11 0.020 +IEO plan-2 C12 0.020 +IEO plan-2 C14 0.020 +IEO plan-2 H03 0.020 +IEO plan-2 H04 0.020 +IEO plan-2 N03 0.020 +IEO plan-2 O1 0.020 +IEO plan-3 C01 0.020 +IEO plan-3 H011 0.020 +IEO plan-3 H012 0.020 +IEO plan-3 N01 0.020 +IEO plan-4 C01 0.020 +IEO plan-4 C02 0.020 +IEO plan-4 N01 0.020 +IEO plan-4 O01 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +IEO ring-1 C06 NO +IEO ring-1 C07 NO +IEO ring-1 C08 NO +IEO ring-1 N02 NO +IEO ring-1 C09 NO +IEO ring-1 C10 NO +IEO ring-2 C11 YES +IEO ring-2 C12 YES +IEO ring-2 C13 YES +IEO ring-2 N03 YES +IEO ring-2 C14 YES +IEO ring-3 C02 YES +IEO ring-3 C03 YES +IEO ring-3 C04 YES +IEO ring-3 C05 YES +IEO ring-3 C11 YES +IEO ring-3 C14 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -262,20 +333,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -IEO SMILES ACDLabs 12.01 O=C(N)c2ccc(OC1CCNCC1)c3c2ncc3C#N -IEO InChI InChI 1.03 InChI=1S/C15H16N4O2/c16-7-9-8-19-14-11(15(17)20)1-2-12(13(9)14)21-10-3-5-18-6-4-10/h1-2,8,10,18-19H,3-6H2,(H2,17,20) -IEO InChIKey InChI 1.03 LJQBAOLMNHGSQC-UHFFFAOYSA-N -IEO SMILES_CANONICAL CACTVS 3.385 NC(=O)c1ccc(OC2CCNCC2)c3c1[nH]cc3C#N -IEO SMILES CACTVS 3.385 NC(=O)c1ccc(OC2CCNCC2)c3c1[nH]cc3C#N -IEO SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cc(c2c(c[nH]c2c1C(=O)N)C#N)OC3CCNCC3 -IEO SMILES "OpenEye OEToolkits" 1.9.2 c1cc(c2c(c[nH]c2c1C(=O)N)C#N)OC3CCNCC3 +IEO SMILES ACDLabs 12.01 "O=C(N)c2ccc(OC1CCNCC1)c3c2ncc3C#N" +IEO InChI InChI 1.03 "InChI=1S/C15H16N4O2/c16-7-9-8-19-14-11(15(17)20)1-2-12(13(9)14)21-10-3-5-18-6-4-10/h1-2,8,10,18-19H,3-6H2,(H2,17,20)" +IEO InChIKey InChI 1.03 LJQBAOLMNHGSQC-UHFFFAOYSA-N +IEO SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1ccc(OC2CCNCC2)c3c1[nH]cc3C#N" +IEO SMILES CACTVS 3.385 "NC(=O)c1ccc(OC2CCNCC2)c3c1[nH]cc3C#N" +IEO SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c2c(c[nH]c2c1C(=O)N)C#N)OC3CCNCC3" +IEO SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c2c(c[nH]c2c1C(=O)N)C#N)OC3CCNCC3" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -IEO acedrg 243 "dictionary generator" -IEO acedrg_database 11 "data source" -IEO rdkit 2017.03.2 "Chemoinformatics tool" -IEO refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IEO acedrg 326 "dictionary generator" +IEO acedrg_database 12 "data source" +IEO rdkit 2023.03.3 "Chemoinformatics tool" +IEO servalcat 0.4.120 'optimization tool' diff --git a/i/IET.cif b/i/IET.cif index 505adde96..9b4bda687 100644 --- a/i/IET.cif +++ b/i/IET.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,100 +7,142 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -IET IET 1-(4-CYANO-PHENYL)-3-[2-(2,6-DICHLORO-PHENYL)-1-IMINO-ETHYL]-THIOUREA NON-POLYMER 35 23 . -# +IET IET "1-(4-CYANO-PHENYL)-3-[2-(2,6-DICHLORO-PHENYL)-1-IMINO-ETHYL]-THIOUREA" NON-POLYMER 35 23 . + data_comp_IET -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -IET C1 C CR6 0 145.537 -22.184 72.689 -IET C7 C CH2 0 145.318 -21.565 71.322 -IET C2 C CR6 0 144.667 -21.954 73.771 -IET CL2 CL CL 0 143.279 -20.908 73.589 -IET C3 C CR16 0 144.862 -22.528 75.023 -IET C4 C CR16 0 145.943 -23.365 75.224 -IET C5 C CR16 0 146.825 -23.631 74.194 -IET C6 C CR6 0 146.615 -23.048 72.949 -IET CL6 CL CL 0 147.764 -23.423 71.686 -IET C8 C C 0 144.770 -22.487 70.272 -IET N1 N NH1 0 143.692 -23.270 70.639 -IET C9 C C 0 143.046 -24.309 69.977 -IET N5 N NH1 0 142.215 -25.044 70.736 -IET S2 S S1 0 143.296 -24.583 68.346 -IET N3 N NH1 0 145.331 -22.493 69.091 -IET C11 C CR6 0 142.462 -25.652 72.001 -IET C12 C CR16 0 143.756 -25.989 72.412 -IET C13 C CR16 0 143.967 -26.572 73.646 -IET C14 C CR6 0 142.889 -26.827 74.493 -IET C15 C CR16 0 141.597 -26.491 74.088 -IET C16 C CR16 0 141.387 -25.907 72.854 -IET C17 C CSP 0 143.109 -27.437 75.780 -IET N6 N NSP 0 143.279 -27.881 76.825 -IET H71 H H 0 146.171 -21.214 71.002 -IET H72 H H 0 144.711 -20.809 71.405 -IET H3 H H 0 144.264 -22.348 75.723 -IET H4 H H 0 146.080 -23.756 76.069 -IET H5 H H 0 147.560 -24.200 74.331 -IET HN1 H H 0 143.317 -23.036 71.398 -IET HN5 H H 0 141.419 -25.166 70.409 -IET HN3 H H 0 144.978 -23.035 68.520 -IET H12 H H 0 144.488 -25.820 71.846 -IET H13 H H 0 144.842 -26.796 73.910 -IET H15 H H 0 140.864 -26.659 74.653 -IET H16 H H 0 140.514 -25.681 72.585 +IET C1 C1 C CR6 0 145.676 -22.139 72.622 +IET C7 C7 C CH2 0 145.483 -21.502 71.259 +IET C2 C2 C CR6 0 144.838 -21.869 73.708 +IET CL2 CL2 CL CL 0 143.510 -20.745 73.539 +IET C3 C3 C CR16 0 145.004 -22.457 74.951 +IET C4 C4 C CR16 0 146.028 -23.349 75.142 +IET C5 C5 C CR16 0 146.879 -23.658 74.112 +IET C6 C6 C CR6 0 146.695 -23.061 72.876 +IET CL6 CL6 CL CL 0 147.813 -23.500 71.606 +IET C8 C8 C C 0 144.701 -22.335 70.258 +IET N1 N1 N NH1 0 143.701 -23.167 70.688 +IET C9 C9 C C 0 142.910 -24.083 70.017 +IET N5 N5 N NH1 0 142.275 -25.058 70.779 +IET S2 S2 S S1 0 142.692 -24.040 68.352 +IET N3 N3 N N21 0 145.034 -22.192 69.000 +IET C11 C11 C CR6 0 142.480 -25.665 72.054 +IET C12 C12 C CR16 0 143.695 -25.588 72.740 +IET C13 C13 C CR16 0 143.845 -26.187 73.971 +IET C14 C14 C CR6 0 142.781 -26.863 74.556 +IET C15 C15 C CR16 0 141.565 -26.935 73.886 +IET C16 C16 C CR16 0 141.414 -26.340 72.652 +IET C17 C17 C CSP 0 142.937 -27.484 75.845 +IET N6 N6 N NSP 0 143.061 -27.978 76.869 +IET H71 H71 H H 0 146.365 -21.305 70.880 +IET H72 H72 H H 0 145.025 -20.643 71.371 +IET H3 H3 H H 0 144.421 -22.243 75.655 +IET H4 H4 H H 0 146.147 -23.751 75.984 +IET H5 H5 H H 0 147.581 -24.269 74.241 +IET HN1 HN1 H H 0 143.418 -23.058 71.502 +IET HN5 HN5 H H 0 141.574 -25.382 70.354 +IET HN3 HN3 H H 0 144.604 -22.647 68.414 +IET H12 H12 H H 0 144.424 -25.139 72.350 +IET H13 H13 H H 0 144.675 -26.131 74.417 +IET H15 H15 H H 0 140.835 -27.392 74.273 +IET H16 H16 H H 0 140.586 -26.395 72.206 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +IET C1 C[6a](C[6a]C[6a]Cl)2(CCHH){1|C<3>,2|H<1>} +IET C7 C(C[6a]C[6a]2)(CNN)(H)2 +IET C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(Cl){1|Cl<1>,1|C<3>,1|H<1>} +IET CL2 Cl(C[6a]C[6a]2) +IET C3 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +IET C4 C[6a](C[6a]C[6a]H)2(H){2|Cl<1>,1|C<3>} +IET C5 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +IET C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(Cl){1|Cl<1>,1|C<3>,1|H<1>} +IET CL6 Cl(C[6a]C[6a]2) +IET C8 C(CC[6a]HH)(NCH)(NH) +IET N1 N(CCN)(CNS)(H) +IET C9 C(NC[6a]H)(NCH)(S) +IET N5 N(C[6a]C[6a]2)(CNS)(H) +IET S2 S(CNN) +IET N3 N(CCN)(H) +IET C11 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +IET C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +IET C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +IET C14 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +IET C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +IET C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +IET C17 C(C[6a]C[6a]2)(N) +IET N6 N(CC[6a]) +IET H71 H(CC[6a]CH) +IET H72 H(CC[6a]CH) +IET H3 H(C[6a]C[6a]2) +IET H4 H(C[6a]C[6a]2) +IET H5 H(C[6a]C[6a]2) +IET HN1 H(NCC) +IET HN5 H(NC[6a]C) +IET HN3 H(NC) +IET H12 H(C[6a]C[6a]2) +IET H13 H(C[6a]C[6a]2) +IET H15 H(C[6a]C[6a]2) +IET H16 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -IET C1 C7 SINGLE n 1.511 0.0100 1.511 0.0100 -IET C1 C2 DOUBLE y 1.399 0.0100 1.399 0.0100 -IET C1 C6 SINGLE y 1.399 0.0100 1.399 0.0100 -IET C7 C8 SINGLE n 1.486 0.0200 1.486 0.0200 -IET C2 CL2 SINGLE n 1.746 0.0134 1.746 0.0134 -IET C2 C3 SINGLE y 1.387 0.0100 1.387 0.0100 -IET C3 C4 DOUBLE y 1.376 0.0140 1.376 0.0140 -IET C4 C5 SINGLE y 1.376 0.0140 1.376 0.0140 -IET C5 C6 DOUBLE y 1.387 0.0100 1.387 0.0100 -IET C6 CL6 SINGLE n 1.746 0.0134 1.746 0.0134 -IET C8 N1 SINGLE n 1.357 0.0200 1.357 0.0200 -IET C8 N3 DOUBLE n 1.299 0.0200 1.299 0.0200 -IET N1 C9 SINGLE n 1.386 0.0105 1.386 0.0105 -IET C9 N5 SINGLE n 1.339 0.0137 1.339 0.0137 -IET C9 S2 DOUBLE n 1.670 0.0140 1.670 0.0140 -IET N5 C11 SINGLE n 1.421 0.0113 1.421 0.0113 -IET C11 C12 DOUBLE y 1.392 0.0100 1.392 0.0100 -IET C11 C16 SINGLE y 1.392 0.0100 1.392 0.0100 -IET C12 C13 SINGLE y 1.377 0.0100 1.377 0.0100 -IET C13 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 -IET C14 C15 SINGLE y 1.392 0.0100 1.392 0.0100 -IET C14 C17 SINGLE n 1.441 0.0112 1.441 0.0112 -IET C15 C16 DOUBLE y 1.377 0.0100 1.377 0.0100 -IET C17 N6 TRIPLE n 1.149 0.0200 1.149 0.0200 -IET C7 H71 SINGLE n 1.089 0.0100 0.976 0.0140 -IET C7 H72 SINGLE n 1.089 0.0100 0.976 0.0140 -IET C3 H3 SINGLE n 1.082 0.0130 0.939 0.0176 -IET C4 H4 SINGLE n 1.082 0.0130 0.941 0.0131 -IET C5 H5 SINGLE n 1.082 0.0130 0.939 0.0176 -IET N1 HN1 SINGLE n 1.016 0.0100 0.878 0.0200 -IET N5 HN5 SINGLE n 1.016 0.0100 0.869 0.0200 -IET N3 HN3 SINGLE n 1.016 0.0100 0.864 0.0200 -IET C12 H12 SINGLE n 1.082 0.0130 0.941 0.0138 -IET C13 H13 SINGLE n 1.082 0.0130 0.941 0.0168 -IET C15 H15 SINGLE n 1.082 0.0130 0.941 0.0168 -IET C16 H16 SINGLE n 1.082 0.0130 0.941 0.0138 +IET C1 C7 SINGLE n 1.510 0.0107 1.510 0.0107 +IET C1 C2 DOUBLE y 1.394 0.0100 1.394 0.0100 +IET C1 C6 SINGLE y 1.394 0.0100 1.394 0.0100 +IET C7 C8 SINGLE n 1.495 0.0200 1.495 0.0200 +IET C2 CL2 SINGLE n 1.746 0.0128 1.746 0.0128 +IET C2 C3 SINGLE y 1.385 0.0100 1.385 0.0100 +IET C3 C4 DOUBLE y 1.374 0.0131 1.374 0.0131 +IET C4 C5 SINGLE y 1.374 0.0131 1.374 0.0131 +IET C5 C6 DOUBLE y 1.385 0.0100 1.385 0.0100 +IET C6 CL6 SINGLE n 1.746 0.0128 1.746 0.0128 +IET C8 N1 SINGLE n 1.340 0.0183 1.340 0.0183 +IET C8 N3 DOUBLE n 1.297 0.0200 1.297 0.0200 +IET N1 C9 SINGLE n 1.360 0.0200 1.360 0.0200 +IET C9 N5 SINGLE n 1.360 0.0200 1.360 0.0200 +IET C9 S2 DOUBLE n 1.674 0.0190 1.674 0.0190 +IET N5 C11 SINGLE n 1.417 0.0106 1.417 0.0106 +IET C11 C12 DOUBLE y 1.393 0.0100 1.393 0.0100 +IET C11 C16 SINGLE y 1.393 0.0100 1.393 0.0100 +IET C12 C13 SINGLE y 1.377 0.0100 1.377 0.0100 +IET C13 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 +IET C14 C15 SINGLE y 1.392 0.0100 1.392 0.0100 +IET C14 C17 SINGLE n 1.440 0.0107 1.440 0.0107 +IET C15 C16 DOUBLE y 1.377 0.0100 1.377 0.0100 +IET C17 N6 TRIPLE n 1.143 0.0104 1.143 0.0104 +IET C7 H71 SINGLE n 1.092 0.0100 0.981 0.0103 +IET C7 H72 SINGLE n 1.092 0.0100 0.981 0.0103 +IET C3 H3 SINGLE n 1.085 0.0150 0.939 0.0151 +IET C4 H4 SINGLE n 1.085 0.0150 0.941 0.0121 +IET C5 H5 SINGLE n 1.085 0.0150 0.939 0.0151 +IET N1 HN1 SINGLE n 1.013 0.0120 0.872 0.0200 +IET N5 HN5 SINGLE n 1.013 0.0120 0.879 0.0200 +IET N3 HN3 SINGLE n 1.013 0.0120 0.858 0.0200 +IET C12 H12 SINGLE n 1.085 0.0150 0.942 0.0140 +IET C13 H13 SINGLE n 1.085 0.0150 0.944 0.0152 +IET C15 H15 SINGLE n 1.085 0.0150 0.944 0.0152 +IET C16 H16 SINGLE n 1.085 0.0150 0.942 0.0140 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -109,62 +150,63 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -IET C7 C1 C2 121.839 1.50 -IET C7 C1 C6 121.839 1.50 -IET C2 C1 C6 116.323 1.50 -IET C1 C7 C8 114.984 3.00 -IET C1 C7 H71 108.957 1.50 -IET C1 C7 H72 108.957 1.50 -IET C8 C7 H71 108.582 1.50 -IET C8 C7 H72 108.582 1.50 -IET H71 C7 H72 108.081 1.50 -IET C1 C2 CL2 119.350 1.50 -IET C1 C2 C3 122.677 1.50 -IET CL2 C2 C3 117.974 1.50 -IET C2 C3 C4 119.050 1.50 -IET C2 C3 H3 120.362 1.50 -IET C4 C3 H3 120.588 1.50 -IET C3 C4 C5 120.224 1.50 -IET C3 C4 H4 119.888 1.50 -IET C5 C4 H4 119.888 1.50 -IET C4 C5 C6 119.050 1.50 -IET C4 C5 H5 120.588 1.50 -IET C6 C5 H5 120.362 1.50 -IET C1 C6 C5 122.677 1.50 -IET C1 C6 CL6 119.350 1.50 -IET C5 C6 CL6 117.974 1.50 -IET C7 C8 N1 116.083 1.98 -IET C7 C8 N3 122.446 3.00 -IET N1 C8 N3 121.471 3.00 -IET C8 N1 C9 127.195 2.86 -IET C8 N1 HN1 116.695 2.34 -IET C9 N1 HN1 116.110 1.76 -IET N1 C9 N5 115.528 1.50 -IET N1 C9 S2 119.366 2.37 -IET N5 C9 S2 125.106 2.24 -IET C9 N5 C11 128.150 2.98 -IET C9 N5 HN5 116.053 2.14 -IET C11 N5 HN5 115.796 1.83 -IET C8 N3 HN3 112.238 3.00 -IET N5 C11 C12 120.304 3.00 -IET N5 C11 C16 120.304 3.00 -IET C12 C11 C16 119.393 1.50 -IET C11 C12 C13 120.086 1.50 -IET C11 C12 H12 119.857 1.50 -IET C13 C12 H12 120.057 1.50 -IET C12 C13 C14 120.197 1.50 -IET C12 C13 H13 119.521 1.50 -IET C14 C13 H13 120.283 1.50 -IET C13 C14 C15 120.039 1.50 -IET C13 C14 C17 119.981 1.50 -IET C15 C14 C17 119.981 1.50 -IET C14 C15 C16 120.197 1.50 -IET C14 C15 H15 120.283 1.50 -IET C16 C15 H15 119.521 1.50 -IET C11 C16 C15 120.086 1.50 -IET C11 C16 H16 119.857 1.50 -IET C15 C16 H16 120.057 1.50 -IET C14 C17 N6 177.968 1.50 +IET C7 C1 C2 122.226 3.00 +IET C7 C1 C6 122.226 3.00 +IET C2 C1 C6 115.547 1.50 +IET C1 C7 C8 112.887 3.00 +IET C1 C7 H71 108.980 1.50 +IET C1 C7 H72 108.980 1.50 +IET C8 C7 H71 109.049 1.50 +IET C8 C7 H72 109.049 1.50 +IET H71 C7 H72 107.995 1.50 +IET C1 C2 CL2 119.403 1.50 +IET C1 C2 C3 122.768 1.50 +IET CL2 C2 C3 117.829 1.50 +IET C2 C3 C4 119.220 1.50 +IET C2 C3 H3 120.250 1.50 +IET C4 C3 H3 120.529 1.50 +IET C3 C4 C5 120.477 1.50 +IET C3 C4 H4 119.762 1.50 +IET C5 C4 H4 119.762 1.50 +IET C4 C5 C6 119.220 1.50 +IET C4 C5 H5 120.529 1.50 +IET C6 C5 H5 120.250 1.50 +IET C1 C6 C5 122.768 1.50 +IET C1 C6 CL6 119.403 1.50 +IET C5 C6 CL6 117.829 1.50 +IET C7 C8 N1 117.392 3.00 +IET C7 C8 N3 122.073 3.00 +IET N1 C8 N3 120.535 3.00 +IET C8 N1 C9 125.577 3.00 +IET C8 N1 HN1 119.379 3.00 +IET C9 N1 HN1 115.043 3.00 +IET N1 C9 N5 115.449 1.50 +IET N1 C9 S2 122.276 3.00 +IET N5 C9 S2 122.276 3.00 +IET C9 N5 C11 128.509 3.00 +IET C9 N5 HN5 115.851 3.00 +IET C11 N5 HN5 115.640 3.00 +IET C8 N3 HN3 114.629 3.00 +IET N5 C11 C12 120.376 3.00 +IET N5 C11 C16 120.376 3.00 +IET C12 C11 C16 119.247 1.50 +IET C11 C12 C13 120.027 1.50 +IET C11 C12 H12 119.875 1.50 +IET C13 C12 H12 120.098 1.50 +IET C12 C13 C14 120.381 1.50 +IET C12 C13 H13 119.449 1.50 +IET C14 C13 H13 120.170 1.50 +IET C13 C14 C15 119.937 1.50 +IET C13 C14 C17 120.031 1.50 +IET C15 C14 C17 120.031 1.50 +IET C14 C15 C16 120.381 1.50 +IET C14 C15 H15 120.170 1.50 +IET C16 C15 H15 119.449 1.50 +IET C11 C16 C15 120.027 1.50 +IET C11 C16 H16 119.875 1.50 +IET C15 C16 H16 120.098 1.50 +IET C14 C17 N6 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -175,90 +217,110 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -IET sp2_sp3_2 C2 C1 C7 C8 -90.000 10.0 6 -IET const_24 C7 C1 C2 CL2 0.000 10.0 2 -IET const_44 C7 C1 C6 CL6 0.000 10.0 2 -IET sp2_sp2_7 N5 C9 N1 C8 180.000 5.0 2 -IET sp2_sp2_11 N1 C9 N5 C11 180.000 5.0 2 -IET sp2_sp2_15 C12 C11 N5 C9 180.000 5.0 2 -IET const_sp2_sp2_3 N5 C11 C12 C13 180.000 5.0 2 -IET const_47 N5 C11 C16 C15 180.000 10.0 2 -IET const_sp2_sp2_5 C11 C12 C13 C14 0.000 5.0 2 -IET const_10 C12 C13 C14 C17 180.000 10.0 2 -IET const_15 C17 C14 C15 C16 180.000 10.0 2 -IET other_tor_1 N6 C17 C14 C13 90.000 10.0 1 -IET const_17 C14 C15 C16 C11 0.000 10.0 2 -IET sp2_sp3_8 N1 C8 C7 C1 120.000 10.0 6 -IET const_27 CL2 C2 C3 C4 180.000 10.0 2 -IET const_29 C2 C3 C4 C5 0.000 10.0 2 -IET const_33 C3 C4 C5 C6 0.000 10.0 2 -IET const_38 C4 C5 C6 CL6 180.000 10.0 2 -IET sp2_sp2_1 C7 C8 N1 C9 180.000 5.0 2 -IET sp2_sp2_5 C7 C8 N3 HN3 180.000 5.0 2 +IET sp2_sp3_1 C2 C1 C7 C8 -90.000 20.0 6 +IET const_0 C7 C1 C2 CL2 0.000 0.0 1 +IET const_1 C7 C1 C6 CL6 0.000 0.0 1 +IET sp2_sp2_1 N5 C9 N1 C8 180.000 5.0 2 +IET sp2_sp2_2 N1 C9 N5 C11 180.000 5.0 2 +IET sp2_sp2_3 C12 C11 N5 C9 180.000 5.0 2 +IET const_2 N5 C11 C12 C13 180.000 0.0 1 +IET const_3 N5 C11 C16 C15 180.000 0.0 1 +IET const_4 C11 C12 C13 C14 0.000 0.0 1 +IET const_5 C12 C13 C14 C17 180.000 0.0 1 +IET const_6 C17 C14 C15 C16 180.000 0.0 1 +IET const_7 C14 C15 C16 C11 0.000 0.0 1 +IET sp2_sp3_2 N1 C8 C7 C1 120.000 20.0 6 +IET const_8 CL2 C2 C3 C4 180.000 0.0 1 +IET const_9 C2 C3 C4 C5 0.000 0.0 1 +IET const_10 C3 C4 C5 C6 0.000 0.0 1 +IET const_11 C4 C5 C6 CL6 180.000 0.0 1 +IET sp2_sp2_4 C7 C8 N1 C9 180.000 5.0 2 +IET sp2_sp2_5 C7 C8 N3 HN3 180.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -IET plan-1 C1 0.020 -IET plan-1 C2 0.020 -IET plan-1 C3 0.020 -IET plan-1 C4 0.020 -IET plan-1 C5 0.020 -IET plan-1 C6 0.020 -IET plan-1 C7 0.020 -IET plan-1 CL2 0.020 -IET plan-1 CL6 0.020 -IET plan-1 H3 0.020 -IET plan-1 H4 0.020 -IET plan-1 H5 0.020 -IET plan-2 C11 0.020 -IET plan-2 C12 0.020 -IET plan-2 C13 0.020 -IET plan-2 C14 0.020 -IET plan-2 C15 0.020 -IET plan-2 C16 0.020 -IET plan-2 C17 0.020 -IET plan-2 H12 0.020 -IET plan-2 H13 0.020 -IET plan-2 H15 0.020 -IET plan-2 H16 0.020 -IET plan-2 N5 0.020 -IET plan-3 C7 0.020 -IET plan-3 C8 0.020 -IET plan-3 N1 0.020 -IET plan-3 N3 0.020 -IET plan-4 C8 0.020 -IET plan-4 C9 0.020 -IET plan-4 HN1 0.020 -IET plan-4 N1 0.020 -IET plan-5 C9 0.020 -IET plan-5 N1 0.020 -IET plan-5 N5 0.020 -IET plan-5 S2 0.020 -IET plan-6 C11 0.020 -IET plan-6 C9 0.020 -IET plan-6 HN5 0.020 -IET plan-6 N5 0.020 +IET plan-1 C1 0.020 +IET plan-1 C2 0.020 +IET plan-1 C3 0.020 +IET plan-1 C4 0.020 +IET plan-1 C5 0.020 +IET plan-1 C6 0.020 +IET plan-1 C7 0.020 +IET plan-1 CL2 0.020 +IET plan-1 CL6 0.020 +IET plan-1 H3 0.020 +IET plan-1 H4 0.020 +IET plan-1 H5 0.020 +IET plan-2 C11 0.020 +IET plan-2 C12 0.020 +IET plan-2 C13 0.020 +IET plan-2 C14 0.020 +IET plan-2 C15 0.020 +IET plan-2 C16 0.020 +IET plan-2 C17 0.020 +IET plan-2 H12 0.020 +IET plan-2 H13 0.020 +IET plan-2 H15 0.020 +IET plan-2 H16 0.020 +IET plan-2 N5 0.020 +IET plan-3 C7 0.020 +IET plan-3 C8 0.020 +IET plan-3 N1 0.020 +IET plan-3 N3 0.020 +IET plan-4 C8 0.020 +IET plan-4 C9 0.020 +IET plan-4 HN1 0.020 +IET plan-4 N1 0.020 +IET plan-5 C9 0.020 +IET plan-5 N1 0.020 +IET plan-5 N5 0.020 +IET plan-5 S2 0.020 +IET plan-6 C11 0.020 +IET plan-6 C9 0.020 +IET plan-6 HN5 0.020 +IET plan-6 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +IET ring-1 C1 YES +IET ring-1 C2 YES +IET ring-1 C3 YES +IET ring-1 C4 YES +IET ring-1 C5 YES +IET ring-1 C6 YES +IET ring-2 C11 YES +IET ring-2 C12 YES +IET ring-2 C13 YES +IET ring-2 C14 YES +IET ring-2 C15 YES +IET ring-2 C16 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -IET SMILES ACDLabs 10.04 Clc1cccc(Cl)c1CC(=[N@H])NC(=S)Nc2ccc(C#N)cc2 -IET SMILES_CANONICAL CACTVS 3.341 Clc1cccc(Cl)c1CC(=N)NC(=S)Nc2ccc(cc2)C#N -IET SMILES CACTVS 3.341 Clc1cccc(Cl)c1CC(=N)NC(=S)Nc2ccc(cc2)C#N -IET SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)Cl)CC(=N)NC(=S)Nc2ccc(cc2)C#N)Cl -IET SMILES "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)Cl)CC(=N)NC(=S)Nc2ccc(cc2)C#N)Cl -IET InChI InChI 1.03 InChI=1S/C16H12Cl2N4S/c17-13-2-1-3-14(18)12(13)8-15(20)22-16(23)21-11-6-4-10(9-19)5-7-11/h1-7H,8H2,(H3,20,21,22,23) -IET InChIKey InChI 1.03 NWKJBFSBEAMDBE-UHFFFAOYSA-N +IET SMILES ACDLabs 10.04 "Clc1cccc(Cl)c1CC(=[N@H])NC(=S)Nc2ccc(C#N)cc2" +IET SMILES_CANONICAL CACTVS 3.341 "Clc1cccc(Cl)c1CC(=N)NC(=S)Nc2ccc(cc2)C#N" +IET SMILES CACTVS 3.341 "Clc1cccc(Cl)c1CC(=N)NC(=S)Nc2ccc(cc2)C#N" +IET SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(c(c1)Cl)CC(=N)NC(=S)Nc2ccc(cc2)C#N)Cl" +IET SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(c(c1)Cl)CC(=N)NC(=S)Nc2ccc(cc2)C#N)Cl" +IET InChI InChI 1.03 "InChI=1S/C16H12Cl2N4S/c17-13-2-1-3-14(18)12(13)8-15(20)22-16(23)21-11-6-4-10(9-19)5-7-11/h1-7H,8H2,(H3,20,21,22,23)" +IET InChIKey InChI 1.03 NWKJBFSBEAMDBE-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -IET acedrg 243 "dictionary generator" -IET acedrg_database 11 "data source" -IET rdkit 2017.03.2 "Chemoinformatics tool" -IET refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IET acedrg 326 "dictionary generator" +IET acedrg_database 12 "data source" +IET rdkit 2023.03.3 "Chemoinformatics tool" +IET servalcat 0.4.120 'optimization tool' diff --git a/i/IGM.cif b/i/IGM.cif index 1bfb47b5a..b1f06c1ea 100644 --- a/i/IGM.cif +++ b/i/IGM.cif @@ -7,159 +7,228 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -IGM IGM 2,4-bis(chloranyl)-N-[3-cyano-6-[(4-hydroxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-morpholin-4-ylsulfonyl-benzamide NON-POLYMER 63 39 . +IGM IGM "2,4-bis(chloranyl)-N-[3-cyano-6-[(4-hydroxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-morpholin-4-ylsulfonyl-benzamide" NON-POLYMER 63 39 . data_comp_IGM loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -IGM O25 O O 0 -29.689 42.525 -3.355 -IGM S21 S S3 0 -28.675 42.268 -2.382 -IGM O24 O O 0 -28.451 43.216 -1.336 -IGM N23 N NT 0 -27.264 42.145 -3.219 -IGM C27 C CH2 0 -27.092 40.939 -4.058 -IGM C29 C CH2 0 -25.774 41.013 -4.787 -IGM O31 O O2 0 -24.868 41.913 -4.152 -IGM C30 C CH2 0 -25.342 43.256 -4.239 -IGM C28 C CH2 0 -26.806 43.378 -3.892 -IGM C18 C CR6 0 -29.017 40.704 -1.622 -IGM C22 C CR6 0 -28.076 40.096 -0.781 -IGM CL2 CL CL 0 -26.542 40.821 -0.430 -IGM C19 C CR16 0 -28.348 38.871 -0.194 -IGM C17 C CR6 0 -29.561 38.237 -0.441 -IGM CL1 CL CL 0 -29.824 36.705 0.335 -IGM C16 C CR16 0 -30.232 40.051 -1.857 -IGM C14 C CR6 0 -30.523 38.813 -1.268 -IGM C13 C C 0 -31.847 38.163 -1.565 -IGM O15 O O 0 -32.353 38.270 -2.673 -IGM N10 N NH1 0 -32.454 37.482 -0.541 -IGM C5 C CR5 0 -33.401 36.467 -0.644 -IGM C2 C CR5 0 -34.453 36.171 0.238 -IGM C6 C CSP 0 -34.720 36.907 1.423 -IGM N11 N NSP 0 -34.930 37.473 2.401 -IGM S7 S S2 0 -33.435 35.364 -1.901 -IGM C3 C CR56 0 -34.763 34.532 -1.338 -IGM C1 C CR56 0 -35.218 35.076 -0.175 -IGM C8 C CH2 0 -35.357 33.364 -2.052 -IGM N12 N NT 0 -36.311 32.671 -1.175 -IGM C9 C CH2 0 -37.196 33.601 -0.456 -IGM C4 C CH2 0 -36.408 34.474 0.508 -IGM C32 C CH2 0 -37.081 31.645 -1.903 -IGM C33 C CR6 0 -37.471 30.469 -1.040 -IGM C38 C CR16 0 -38.807 30.192 -0.761 -IGM C37 C CR16 0 -39.167 29.110 0.031 -IGM C36 C CR6 0 -38.187 28.283 0.558 -IGM O39 O OH1 0 -38.537 27.211 1.343 -IGM C35 C CR16 0 -36.851 28.542 0.291 -IGM C34 C CR16 0 -36.502 29.627 -0.503 -IGM H271 H H 0 -27.107 40.139 -3.504 -IGM H272 H H 0 -27.822 40.877 -4.700 -IGM H291 H H 0 -25.927 41.303 -5.705 -IGM H292 H H 0 -25.373 40.126 -4.814 -IGM H301 H H 0 -25.201 43.582 -5.146 -IGM H302 H H 0 -24.823 43.815 -3.634 -IGM H281 H H 0 -26.940 44.147 -3.310 -IGM H282 H H 0 -27.325 43.521 -4.704 -IGM H19 H H 0 -27.718 38.474 0.363 -IGM H16 H H 0 -30.866 40.443 -2.413 -IGM H10 H H 0 -32.248 37.702 0.279 -IGM H81C H H 0 -34.654 32.748 -2.318 -IGM H82C H H 0 -35.814 33.668 -2.854 -IGM H91C H H 0 -37.867 33.094 0.047 -IGM H92C H H 0 -37.659 34.173 -1.103 -IGM H41C H H 0 -36.983 35.183 0.848 -IGM H42C H H 0 -36.113 33.936 1.264 -IGM H321 H H 0 -36.544 31.316 -2.656 -IGM H322 H H 0 -37.892 32.056 -2.275 -IGM H38 H H 0 -39.482 30.748 -1.114 -IGM H37 H H 0 -40.076 28.937 0.211 -IGM H39 H H 0 -38.023 26.962 1.987 -IGM H35 H H 0 -36.181 27.982 0.648 -IGM H34 H H 0 -35.591 29.795 -0.679 +IGM O25 O25 O O 0 -29.655 42.376 -3.531 +IGM S21 S21 S S3 0 -28.701 42.273 -2.471 +IGM O24 O24 O O 0 -28.615 43.338 -1.521 +IGM N23 N23 N N30 0 -27.224 42.136 -3.194 +IGM C27 C27 C CH2 0 -26.993 40.925 -4.018 +IGM C29 C29 C CH2 0 -25.528 40.807 -4.373 +IGM O31 O31 O O2 0 -24.739 41.869 -3.810 +IGM C30 C30 C CH2 0 -25.221 43.176 -4.162 +IGM C28 C28 C CH2 0 -26.679 43.369 -3.811 +IGM C18 C18 C CR6 0 -29.043 40.796 -1.553 +IGM C22 C22 C CR6 0 -28.209 40.402 -0.508 +IGM CL2 CL2 CL CL 0 -26.807 41.316 -0.042 +IGM C19 C19 C CR16 0 -28.473 39.252 0.207 +IGM C17 C17 C CR6 0 -29.584 38.492 -0.114 +IGM CL1 CL1 CL CL 0 -29.841 37.052 0.823 +IGM C16 C16 C CR16 0 -30.147 40.007 -1.866 +IGM C14 C14 C CR6 0 -30.421 38.828 -1.172 +IGM C13 C13 C C 0 -31.650 38.042 -1.549 +IGM O15 O15 O O 0 -32.112 38.095 -2.679 +IGM N10 N10 N NH1 0 -32.295 37.336 -0.569 +IGM C5 C5 C CR5 0 -33.317 36.398 -0.732 +IGM C2 C2 C CR5 0 -34.187 35.954 0.264 +IGM C6 C6 C CSP 0 -34.204 36.503 1.576 +IGM N11 N11 N NSP 0 -34.218 36.945 2.630 +IGM S7 S7 S S2 0 -33.590 35.497 -2.180 +IGM C3 C3 C CR56 0 -34.892 34.602 -1.479 +IGM C1 C1 C CR56 0 -35.111 34.949 -0.186 +IGM C8 C8 C CH2 0 -35.681 33.575 -2.230 +IGM N12 N12 N N30 0 -36.393 32.689 -1.287 +IGM C9 C9 C CH2 0 -37.135 33.468 -0.268 +IGM C4 C4 C CH2 0 -36.194 34.286 0.613 +IGM C32 C32 C CH2 0 -37.184 31.639 -1.973 +IGM C33 C33 C CR6 0 -37.514 30.433 -1.129 +IGM C38 C38 C CR16 0 -38.819 30.157 -0.738 +IGM C37 C37 C CR16 0 -39.118 29.050 0.039 +IGM C36 C36 C CR6 0 -38.107 28.195 0.442 +IGM O39 O39 O OH1 0 -38.452 27.114 1.209 +IGM C35 C35 C CR16 0 -36.800 28.455 0.064 +IGM C34 C34 C CR16 0 -36.512 29.565 -0.713 +IGM H271 H271 H H 0 -27.530 40.976 -4.836 +IGM H272 H272 H H 0 -27.271 40.129 -3.523 +IGM H291 H291 H H 0 -25.428 40.809 -5.349 +IGM H292 H292 H H 0 -25.187 39.952 -4.040 +IGM H301 H301 H H 0 -25.096 43.321 -5.124 +IGM H302 H302 H H 0 -24.687 43.846 -3.687 +IGM H281 H281 H H 0 -26.768 44.117 -3.185 +IGM H282 H282 H H 0 -27.190 43.587 -4.618 +IGM H19 H19 H H 0 -27.908 38.993 0.911 +IGM H16 H16 H H 0 -30.717 40.263 -2.572 +IGM H10 H10 H H 0 -32.055 37.494 0.231 +IGM H81C H81C H H 0 -35.073 33.048 -2.789 +IGM H82C H82C H H 0 -36.322 34.024 -2.821 +IGM H91C H91C H H 0 -37.648 32.860 0.305 +IGM H92C H92C H H 0 -37.771 34.071 -0.710 +IGM H41C H41C H H 0 -36.708 34.969 1.085 +IGM H42C H42C H H 0 -35.788 33.702 1.281 +IGM H321 H321 H H 0 -36.693 31.331 -2.767 +IGM H322 H322 H H 0 -38.017 32.037 -2.317 +IGM H38 H38 H H 0 -39.517 30.733 -1.007 +IGM H37 H37 H H 0 -40.009 28.878 0.293 +IGM H39 H39 H H 0 -37.782 26.621 1.428 +IGM H35 H35 H H 0 -36.107 27.877 0.335 +IGM H34 H34 H H 0 -35.618 29.731 -0.965 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +IGM O25 O(SC[6a]N[6]O) +IGM S21 S(C[6a]C[6a]2)(N[6]C[6]2)(O)2 +IGM O24 O(SC[6a]N[6]O) +IGM N23 N[6](C[6]C[6]HH)2(SC[6a]OO){1|O<2>,4|H<1>} +IGM C27 C[6](C[6]O[6]HH)(N[6]C[6]S)(H)2{1|C<4>,2|H<1>} +IGM C29 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<4>,1|S<4>,2|H<1>} +IGM O31 O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +IGM C30 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<4>,1|S<4>,2|H<1>} +IGM C28 C[6](C[6]O[6]HH)(N[6]C[6]S)(H)2{1|C<4>,2|H<1>} +IGM C18 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SN[6]OO){1|H<1>,2|C<3>} +IGM C22 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|Cl<1>,1|C<3>,1|H<1>} +IGM CL2 Cl(C[6a]C[6a]2) +IGM C19 C[6a](C[6a]C[6a]Cl)2(H){1|S<4>,2|C<3>} +IGM C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(Cl){1|Cl<1>,1|C<3>,1|H<1>} +IGM CL1 Cl(C[6a]C[6a]2) +IGM C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){2|Cl<1>,1|C<3>} +IGM C14 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CNO){1|C<3>,1|H<1>,1|S<4>} +IGM C13 C(C[6a]C[6a]2)(NC[5a]H)(O) +IGM O15 O(CC[6a]N) +IGM N10 N(C[5a]C[5a]S[5a])(CC[6a]O)(H) +IGM C5 C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH){2|C<4>} +IGM C2 C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CN){2|C<4>,2|H<1>} +IGM C6 C(C[5a]C[5a,6]C[5a])(N) +IGM N11 N(CC[5a]) +IGM S7 S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<2>,1|C<4>,1|N<3>,2|H<1>} +IGM C3 C[5a,6](C[5a,6]C[5a]C[6])(C[6]N[6]HH)(S[5a]C[5a]){1|C<2>,1|N<3>,2|C<4>,2|H<1>} +IGM C1 C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HH){2|N<3>,4|H<1>} +IGM C8 C[6](C[5a,6]C[5a,6]S[5a])(N[6]C[6]C)(H)2{1|C<4>,2|C<3>,2|H<1>} +IGM N12 N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CC[6a]HH){1|C<3>,1|S<2>,2|H<1>} +IGM C9 C[6](C[6]C[5a,6]HH)(N[6]C[6]C)(H)2{2|C<3>,2|H<1>} +IGM C4 C[6](C[5a,6]C[5a,6]C[5a])(C[6]N[6]HH)(H)2{1|C<2>,1|C<3>,1|S<2>,2|C<4>} +IGM C32 C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +IGM C33 C[6a](C[6a]C[6a]H)2(CN[6]HH){1|C<3>,2|H<1>} +IGM C38 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +IGM C37 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +IGM C36 C[6a](C[6a]C[6a]H)2(OH){1|C<3>,2|H<1>} +IGM O39 O(C[6a]C[6a]2)(H) +IGM C35 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +IGM C34 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +IGM H271 H(C[6]C[6]N[6]H) +IGM H272 H(C[6]C[6]N[6]H) +IGM H291 H(C[6]C[6]O[6]H) +IGM H292 H(C[6]C[6]O[6]H) +IGM H301 H(C[6]C[6]O[6]H) +IGM H302 H(C[6]C[6]O[6]H) +IGM H281 H(C[6]C[6]N[6]H) +IGM H282 H(C[6]C[6]N[6]H) +IGM H19 H(C[6a]C[6a]2) +IGM H16 H(C[6a]C[6a]2) +IGM H10 H(NC[5a]C) +IGM H81C H(C[6]C[5a,6]N[6]H) +IGM H82C H(C[6]C[5a,6]N[6]H) +IGM H91C H(C[6]C[6]N[6]H) +IGM H92C H(C[6]C[6]N[6]H) +IGM H41C H(C[6]C[5a,6]C[6]H) +IGM H42C H(C[6]C[5a,6]C[6]H) +IGM H321 H(CC[6a]N[6]H) +IGM H322 H(CC[6a]N[6]H) +IGM H38 H(C[6a]C[6a]2) +IGM H37 H(C[6a]C[6a]2) +IGM H39 H(OC[6a]) +IGM H35 H(C[6a]C[6a]2) +IGM H34 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -IGM O25 S21 DOUBLE n 1.429 0.0100 1.429 0.0100 -IGM S21 O24 DOUBLE n 1.429 0.0100 1.429 0.0100 -IGM S21 N23 SINGLE n 1.642 0.0100 1.642 0.0100 -IGM S21 C18 SINGLE n 1.768 0.0100 1.768 0.0100 -IGM N23 C27 SINGLE n 1.474 0.0100 1.474 0.0100 -IGM N23 C28 SINGLE n 1.474 0.0100 1.474 0.0100 -IGM C27 C29 SINGLE n 1.506 0.0100 1.506 0.0100 -IGM C29 O31 SINGLE n 1.424 0.0100 1.424 0.0100 -IGM O31 C30 SINGLE n 1.424 0.0100 1.424 0.0100 -IGM C30 C28 SINGLE n 1.506 0.0100 1.506 0.0100 -IGM C18 C22 DOUBLE y 1.396 0.0100 1.396 0.0100 -IGM C18 C16 SINGLE y 1.391 0.0120 1.391 0.0120 -IGM C22 CL2 SINGLE n 1.732 0.0100 1.732 0.0100 -IGM C22 C19 SINGLE y 1.383 0.0100 1.383 0.0100 -IGM C19 C17 DOUBLE y 1.388 0.0100 1.388 0.0100 -IGM C17 CL1 SINGLE n 1.737 0.0100 1.737 0.0100 -IGM C17 C14 SINGLE y 1.387 0.0100 1.387 0.0100 -IGM C16 C14 DOUBLE y 1.396 0.0100 1.396 0.0100 -IGM C14 C13 SINGLE n 1.500 0.0100 1.500 0.0100 -IGM C13 O15 DOUBLE n 1.221 0.0100 1.221 0.0100 -IGM C13 N10 SINGLE n 1.360 0.0157 1.360 0.0157 -IGM N10 C5 SINGLE n 1.377 0.0194 1.377 0.0194 -IGM C5 C2 DOUBLE y 1.385 0.0200 1.385 0.0200 -IGM C5 S7 SINGLE y 1.695 0.0200 1.695 0.0200 -IGM C2 C6 SINGLE n 1.420 0.0100 1.420 0.0100 -IGM C2 C1 SINGLE y 1.375 0.0154 1.375 0.0154 -IGM C6 N11 TRIPLE n 1.149 0.0200 1.149 0.0200 -IGM S7 C3 SINGLE y 1.695 0.0200 1.695 0.0200 -IGM C3 C1 DOUBLE y 1.347 0.0200 1.347 0.0200 -IGM C3 C8 SINGLE n 1.489 0.0122 1.489 0.0122 -IGM C1 C4 SINGLE n 1.497 0.0100 1.497 0.0100 -IGM C8 N12 SINGLE n 1.464 0.0102 1.464 0.0102 -IGM N12 C9 SINGLE n 1.466 0.0100 1.466 0.0100 -IGM N12 C32 SINGLE n 1.470 0.0100 1.470 0.0100 -IGM C9 C4 SINGLE n 1.514 0.0145 1.514 0.0145 -IGM C32 C33 SINGLE n 1.509 0.0100 1.509 0.0100 -IGM C33 C38 DOUBLE y 1.389 0.0100 1.389 0.0100 -IGM C33 C34 SINGLE y 1.389 0.0100 1.389 0.0100 -IGM C38 C37 SINGLE y 1.385 0.0100 1.385 0.0100 -IGM C37 C36 DOUBLE y 1.383 0.0100 1.383 0.0100 -IGM C36 O39 SINGLE n 1.374 0.0155 1.374 0.0155 -IGM C36 C35 SINGLE y 1.383 0.0100 1.383 0.0100 -IGM C35 C34 DOUBLE y 1.385 0.0100 1.385 0.0100 -IGM C27 H271 SINGLE n 1.089 0.0100 0.974 0.0100 -IGM C27 H272 SINGLE n 1.089 0.0100 0.974 0.0100 -IGM C29 H291 SINGLE n 1.089 0.0100 0.974 0.0100 -IGM C29 H292 SINGLE n 1.089 0.0100 0.974 0.0100 -IGM C30 H301 SINGLE n 1.089 0.0100 0.974 0.0100 -IGM C30 H302 SINGLE n 1.089 0.0100 0.974 0.0100 -IGM C28 H281 SINGLE n 1.089 0.0100 0.974 0.0100 -IGM C28 H282 SINGLE n 1.089 0.0100 0.974 0.0100 -IGM C19 H19 SINGLE n 1.082 0.0130 0.930 0.0100 -IGM C16 H16 SINGLE n 1.082 0.0130 0.930 0.0100 -IGM N10 H10 SINGLE n 1.016 0.0100 0.873 0.0200 -IGM C8 H81C SINGLE n 1.089 0.0100 0.972 0.0100 -IGM C8 H82C SINGLE n 1.089 0.0100 0.972 0.0100 -IGM C9 H91C SINGLE n 1.089 0.0100 0.980 0.0143 -IGM C9 H92C SINGLE n 1.089 0.0100 0.980 0.0143 -IGM C4 H41C SINGLE n 1.089 0.0100 0.974 0.0100 -IGM C4 H42C SINGLE n 1.089 0.0100 0.974 0.0100 -IGM C32 H321 SINGLE n 1.089 0.0100 0.982 0.0103 -IGM C32 H322 SINGLE n 1.089 0.0100 0.982 0.0103 -IGM C38 H38 SINGLE n 1.082 0.0130 0.943 0.0173 -IGM C37 H37 SINGLE n 1.082 0.0130 0.943 0.0169 -IGM O39 H39 SINGLE n 0.966 0.0059 0.861 0.0200 -IGM C35 H35 SINGLE n 1.082 0.0130 0.943 0.0169 -IGM C34 H34 SINGLE n 1.082 0.0130 0.943 0.0173 +IGM O25 S21 DOUBLE n 1.429 0.0100 1.429 0.0100 +IGM S21 O24 DOUBLE n 1.429 0.0100 1.429 0.0100 +IGM S21 N23 SINGLE n 1.643 0.0100 1.643 0.0100 +IGM S21 C18 SINGLE n 1.760 0.0145 1.760 0.0145 +IGM N23 C27 SINGLE n 1.473 0.0100 1.473 0.0100 +IGM N23 C28 SINGLE n 1.473 0.0100 1.473 0.0100 +IGM C27 C29 SINGLE n 1.506 0.0112 1.506 0.0112 +IGM C29 O31 SINGLE n 1.422 0.0144 1.422 0.0144 +IGM O31 C30 SINGLE n 1.422 0.0144 1.422 0.0144 +IGM C30 C28 SINGLE n 1.506 0.0112 1.506 0.0112 +IGM C18 C22 DOUBLE y 1.391 0.0115 1.391 0.0115 +IGM C18 C16 SINGLE y 1.387 0.0149 1.387 0.0149 +IGM C22 CL2 SINGLE n 1.735 0.0184 1.735 0.0184 +IGM C22 C19 SINGLE y 1.381 0.0100 1.381 0.0100 +IGM C19 C17 DOUBLE y 1.384 0.0100 1.384 0.0100 +IGM C17 CL1 SINGLE n 1.736 0.0176 1.736 0.0176 +IGM C17 C14 SINGLE y 1.387 0.0100 1.387 0.0100 +IGM C16 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 +IGM C14 C13 SINGLE n 1.497 0.0100 1.497 0.0100 +IGM C13 O15 DOUBLE n 1.220 0.0100 1.220 0.0100 +IGM C13 N10 SINGLE n 1.362 0.0100 1.362 0.0100 +IGM N10 C5 SINGLE n 1.386 0.0128 1.386 0.0128 +IGM C5 C2 DOUBLE y 1.384 0.0143 1.384 0.0143 +IGM C5 S7 SINGLE y 1.727 0.0100 1.727 0.0100 +IGM C2 C6 SINGLE n 1.422 0.0100 1.422 0.0100 +IGM C2 C1 SINGLE y 1.433 0.0100 1.433 0.0100 +IGM C6 N11 TRIPLE n 1.143 0.0100 1.143 0.0100 +IGM S7 C3 SINGLE y 1.734 0.0100 1.734 0.0100 +IGM C3 C1 DOUBLE y 1.358 0.0100 1.358 0.0100 +IGM C3 C8 SINGLE n 1.496 0.0100 1.496 0.0100 +IGM C1 C4 SINGLE n 1.499 0.0100 1.499 0.0100 +IGM C8 N12 SINGLE n 1.463 0.0100 1.463 0.0100 +IGM N12 C9 SINGLE n 1.468 0.0100 1.468 0.0100 +IGM N12 C32 SINGLE n 1.471 0.0100 1.471 0.0100 +IGM C9 C4 SINGLE n 1.523 0.0100 1.523 0.0100 +IGM C32 C33 SINGLE n 1.506 0.0100 1.506 0.0100 +IGM C33 C38 DOUBLE y 1.390 0.0115 1.390 0.0115 +IGM C33 C34 SINGLE y 1.390 0.0115 1.390 0.0115 +IGM C38 C37 SINGLE y 1.385 0.0100 1.385 0.0100 +IGM C37 C36 DOUBLE y 1.383 0.0100 1.383 0.0100 +IGM C36 O39 SINGLE n 1.365 0.0137 1.365 0.0137 +IGM C36 C35 SINGLE y 1.383 0.0100 1.383 0.0100 +IGM C35 C34 DOUBLE y 1.385 0.0100 1.385 0.0100 +IGM C27 H271 SINGLE n 1.092 0.0100 0.979 0.0167 +IGM C27 H272 SINGLE n 1.092 0.0100 0.979 0.0167 +IGM C29 H291 SINGLE n 1.092 0.0100 0.979 0.0170 +IGM C29 H292 SINGLE n 1.092 0.0100 0.979 0.0170 +IGM C30 H301 SINGLE n 1.092 0.0100 0.979 0.0170 +IGM C30 H302 SINGLE n 1.092 0.0100 0.979 0.0170 +IGM C28 H281 SINGLE n 1.092 0.0100 0.979 0.0167 +IGM C28 H282 SINGLE n 1.092 0.0100 0.979 0.0167 +IGM C19 H19 SINGLE n 1.085 0.0150 0.939 0.0167 +IGM C16 H16 SINGLE n 1.085 0.0150 0.944 0.0125 +IGM N10 H10 SINGLE n 1.013 0.0120 0.852 0.0190 +IGM C8 H81C SINGLE n 1.092 0.0100 0.979 0.0131 +IGM C8 H82C SINGLE n 1.092 0.0100 0.979 0.0131 +IGM C9 H91C SINGLE n 1.092 0.0100 0.980 0.0126 +IGM C9 H92C SINGLE n 1.092 0.0100 0.980 0.0126 +IGM C4 H41C SINGLE n 1.092 0.0100 0.976 0.0100 +IGM C4 H42C SINGLE n 1.092 0.0100 0.976 0.0100 +IGM C32 H321 SINGLE n 1.092 0.0100 0.982 0.0141 +IGM C32 H322 SINGLE n 1.092 0.0100 0.982 0.0141 +IGM C38 H38 SINGLE n 1.085 0.0150 0.944 0.0143 +IGM C37 H37 SINGLE n 1.085 0.0150 0.942 0.0174 +IGM O39 H39 SINGLE n 0.966 0.0059 0.858 0.0200 +IGM C35 H35 SINGLE n 1.085 0.0150 0.942 0.0174 +IGM C34 H34 SINGLE n 1.085 0.0150 0.944 0.0143 loop_ _chem_comp_angle.comp_id @@ -168,124 +237,124 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -IGM O25 S21 O24 119.764 1.50 -IGM O25 S21 N23 106.552 1.50 -IGM O25 S21 C18 107.830 1.50 -IGM O24 S21 N23 106.552 1.50 -IGM O24 S21 C18 107.830 1.50 -IGM N23 S21 C18 107.501 1.50 -IGM S21 N23 C27 116.463 1.50 -IGM S21 N23 C28 116.463 1.50 -IGM C27 N23 C28 112.437 1.50 -IGM N23 C27 C29 108.366 1.50 -IGM N23 C27 H271 110.025 1.50 -IGM N23 C27 H272 110.025 1.50 -IGM C29 C27 H271 110.011 1.50 -IGM C29 C27 H272 110.011 1.50 -IGM H271 C27 H272 108.374 1.50 -IGM C27 C29 O31 111.284 1.50 -IGM C27 C29 H291 109.378 1.50 -IGM C27 C29 H292 109.378 1.50 -IGM O31 C29 H291 109.195 1.50 -IGM O31 C29 H292 109.195 1.50 -IGM H291 C29 H292 108.175 1.50 -IGM C29 O31 C30 109.829 1.50 -IGM O31 C30 C28 111.284 1.50 -IGM O31 C30 H301 109.195 1.50 -IGM O31 C30 H302 109.195 1.50 -IGM C28 C30 H301 109.378 1.50 -IGM C28 C30 H302 109.378 1.50 -IGM H301 C30 H302 108.175 1.50 -IGM N23 C28 C30 108.366 1.50 -IGM N23 C28 H281 110.025 1.50 -IGM N23 C28 H282 110.025 1.50 -IGM C30 C28 H281 110.011 1.50 -IGM C30 C28 H282 110.011 1.50 -IGM H281 C28 H282 108.374 1.50 -IGM S21 C18 C22 120.454 1.50 -IGM S21 C18 C16 120.645 1.50 -IGM C22 C18 C16 118.901 1.50 -IGM C18 C22 CL2 121.671 1.50 -IGM C18 C22 C19 120.731 1.50 -IGM CL2 C22 C19 117.598 1.50 -IGM C22 C19 C17 120.030 1.50 -IGM C22 C19 H19 119.847 1.50 -IGM C17 C19 H19 120.123 1.50 -IGM C19 C17 CL1 117.437 1.50 -IGM C19 C17 C14 121.679 1.50 -IGM CL1 C17 C14 120.884 1.50 -IGM C18 C16 C14 120.619 1.50 -IGM C18 C16 H16 119.994 1.50 -IGM C14 C16 H16 119.388 1.50 -IGM C17 C14 C16 118.041 1.50 -IGM C17 C14 C13 121.920 1.50 -IGM C16 C14 C13 120.039 2.89 -IGM C14 C13 O15 121.114 1.50 -IGM C14 C13 N10 116.259 1.50 -IGM O15 C13 N10 122.627 1.50 -IGM C13 N10 C5 125.179 2.40 -IGM C13 N10 H10 118.548 1.72 -IGM C5 N10 H10 116.273 2.55 -IGM N10 C5 C2 129.864 2.73 -IGM N10 C5 S7 121.980 3.00 -IGM C2 C5 S7 108.156 3.00 -IGM C5 C2 C6 126.489 3.00 -IGM C5 C2 C1 107.906 1.50 -IGM C6 C2 C1 125.605 2.25 -IGM C2 C6 N11 178.257 1.50 -IGM C5 S7 C3 108.156 3.00 -IGM S7 C3 C1 108.156 3.00 -IGM S7 C3 C8 124.079 3.00 -IGM C1 C3 C8 127.766 2.35 -IGM C2 C1 C3 107.627 1.55 -IGM C2 C1 C4 130.925 2.34 -IGM C3 C1 C4 121.448 1.50 -IGM C3 C8 N12 108.298 1.56 -IGM C3 C8 H81C 109.611 1.50 -IGM C3 C8 H82C 109.611 1.50 -IGM N12 C8 H81C 109.325 1.50 -IGM N12 C8 H82C 109.325 1.50 -IGM H81C C8 H82C 108.071 1.50 -IGM C8 N12 C9 111.118 1.85 -IGM C8 N12 C32 111.592 1.98 -IGM C9 N12 C32 111.009 1.50 -IGM N12 C9 C4 110.691 1.50 -IGM N12 C9 H91C 109.490 1.50 -IGM N12 C9 H92C 109.490 1.50 -IGM C4 C9 H91C 109.417 1.50 -IGM C4 C9 H92C 109.417 1.50 -IGM H91C C9 H92C 108.732 1.61 -IGM C1 C4 C9 109.469 2.28 -IGM C1 C4 H41C 109.627 1.50 -IGM C1 C4 H42C 109.627 1.50 -IGM C9 C4 H41C 109.463 1.50 -IGM C9 C4 H42C 109.463 1.50 -IGM H41C C4 H42C 108.071 1.50 -IGM N12 C32 C33 113.178 1.54 -IGM N12 C32 H321 108.938 1.50 -IGM N12 C32 H322 108.938 1.50 -IGM C33 C32 H321 109.108 1.50 -IGM C33 C32 H322 109.108 1.50 -IGM H321 C32 H322 107.841 1.50 -IGM C32 C33 C38 120.794 1.50 -IGM C32 C33 C34 120.794 1.50 -IGM C38 C33 C34 118.412 1.50 -IGM C33 C38 C37 121.337 1.50 -IGM C33 C38 H38 119.480 1.50 -IGM C37 C38 H38 119.183 1.50 -IGM C38 C37 C36 119.723 1.50 -IGM C38 C37 H37 120.220 1.50 -IGM C36 C37 H37 120.057 1.50 -IGM C37 C36 O39 120.266 3.00 -IGM C37 C36 C35 119.468 1.50 -IGM O39 C36 C35 120.266 3.00 -IGM C36 O39 H39 120.000 3.00 -IGM C36 C35 C34 119.723 1.50 -IGM C36 C35 H35 120.057 1.50 -IGM C34 C35 H35 120.220 1.50 -IGM C33 C34 C35 121.337 1.50 -IGM C33 C34 H34 119.480 1.50 -IGM C35 C34 H34 119.183 1.50 +IGM O25 S21 O24 119.769 1.50 +IGM O25 S21 N23 106.573 1.50 +IGM O25 S21 C18 107.980 1.50 +IGM O24 S21 N23 106.573 1.50 +IGM O24 S21 C18 107.980 1.50 +IGM N23 S21 C18 107.268 2.13 +IGM S21 N23 C27 116.409 1.50 +IGM S21 N23 C28 116.409 1.50 +IGM C27 N23 C28 111.783 1.50 +IGM N23 C27 C29 108.759 1.50 +IGM N23 C27 H271 109.684 1.50 +IGM N23 C27 H272 109.684 1.50 +IGM C29 C27 H271 110.056 1.50 +IGM C29 C27 H272 110.056 1.50 +IGM H271 C27 H272 108.410 1.50 +IGM C27 C29 O31 111.330 1.50 +IGM C27 C29 H291 109.500 1.50 +IGM C27 C29 H292 109.500 1.50 +IGM O31 C29 H291 109.192 1.50 +IGM O31 C29 H292 109.192 1.50 +IGM H291 C29 H292 108.237 1.54 +IGM C29 O31 C30 109.840 1.50 +IGM O31 C30 C28 111.330 1.50 +IGM O31 C30 H301 109.192 1.50 +IGM O31 C30 H302 109.192 1.50 +IGM C28 C30 H301 109.500 1.50 +IGM C28 C30 H302 109.500 1.50 +IGM H301 C30 H302 108.237 1.54 +IGM N23 C28 C30 108.759 1.50 +IGM N23 C28 H281 109.684 1.50 +IGM N23 C28 H282 109.684 1.50 +IGM C30 C28 H281 110.056 1.50 +IGM C30 C28 H282 110.056 1.50 +IGM H281 C28 H282 108.410 1.50 +IGM S21 C18 C22 120.255 1.50 +IGM S21 C18 C16 120.370 1.50 +IGM C22 C18 C16 119.375 1.50 +IGM C18 C22 CL2 121.521 1.50 +IGM C18 C22 C19 120.828 1.50 +IGM CL2 C22 C19 117.651 1.50 +IGM C22 C19 C17 119.100 1.50 +IGM C22 C19 H19 120.399 1.50 +IGM C17 C19 H19 120.501 1.50 +IGM C19 C17 CL1 117.504 1.50 +IGM C19 C17 C14 121.655 1.50 +IGM CL1 C17 C14 120.841 1.50 +IGM C18 C16 C14 120.812 1.50 +IGM C18 C16 H16 119.914 1.50 +IGM C14 C16 H16 119.273 1.50 +IGM C17 C14 C16 118.229 1.50 +IGM C17 C14 C13 122.484 1.50 +IGM C16 C14 C13 119.287 3.00 +IGM C14 C13 O15 122.365 1.50 +IGM C14 C13 N10 116.787 2.51 +IGM O15 C13 N10 120.848 1.50 +IGM C13 N10 C5 124.791 1.50 +IGM C13 N10 H10 118.110 3.00 +IGM C5 N10 H10 117.100 1.50 +IGM N10 C5 C2 127.419 3.00 +IGM N10 C5 S7 122.937 1.50 +IGM C2 C5 S7 109.644 1.50 +IGM C5 C2 C6 123.317 1.50 +IGM C5 C2 C1 111.886 1.50 +IGM C6 C2 C1 124.796 1.50 +IGM C2 C6 N11 180.000 3.00 +IGM C5 S7 C3 95.338 1.50 +IGM S7 C3 C1 112.500 1.50 +IGM S7 C3 C8 122.110 1.50 +IGM C1 C3 C8 125.390 1.50 +IGM C2 C1 C3 110.632 1.50 +IGM C2 C1 C4 127.546 1.50 +IGM C3 C1 C4 121.822 1.50 +IGM C3 C8 N12 109.335 1.57 +IGM C3 C8 H81C 109.780 1.50 +IGM C3 C8 H82C 109.780 1.50 +IGM N12 C8 H81C 109.782 1.50 +IGM N12 C8 H82C 109.782 1.50 +IGM H81C C8 H82C 108.280 1.50 +IGM C8 N12 C9 110.368 1.50 +IGM C8 N12 C32 110.743 2.04 +IGM C9 N12 C32 111.322 2.82 +IGM N12 C9 C4 111.068 1.50 +IGM N12 C9 H91C 109.445 1.50 +IGM N12 C9 H92C 109.445 1.50 +IGM C4 C9 H91C 109.425 1.50 +IGM C4 C9 H92C 109.425 1.50 +IGM H91C C9 H92C 108.268 1.50 +IGM C1 C4 C9 110.822 1.50 +IGM C1 C4 H41C 109.477 1.50 +IGM C1 C4 H42C 109.477 1.50 +IGM C9 C4 H41C 109.575 1.50 +IGM C9 C4 H42C 109.575 1.50 +IGM H41C C4 H42C 108.203 1.50 +IGM N12 C32 C33 113.784 3.00 +IGM N12 C32 H321 108.891 1.50 +IGM N12 C32 H322 108.891 1.50 +IGM C33 C32 H321 109.210 1.50 +IGM C33 C32 H322 109.210 1.50 +IGM H321 C32 H322 107.874 3.00 +IGM C32 C33 C38 120.761 1.61 +IGM C32 C33 C34 120.761 1.61 +IGM C38 C33 C34 118.478 1.50 +IGM C33 C38 C37 121.323 1.50 +IGM C33 C38 H38 119.494 1.50 +IGM C37 C38 H38 119.183 1.50 +IGM C38 C37 C36 119.691 1.50 +IGM C38 C37 H37 120.228 1.50 +IGM C36 C37 H37 120.081 1.50 +IGM C37 C36 O39 120.253 3.00 +IGM C37 C36 C35 119.494 1.50 +IGM O39 C36 C35 120.253 3.00 +IGM C36 O39 H39 109.970 3.00 +IGM C36 C35 C34 119.691 1.50 +IGM C36 C35 H35 120.081 1.50 +IGM C34 C35 H35 120.228 1.50 +IGM C33 C34 C35 121.323 1.50 +IGM C33 C34 H34 119.494 1.50 +IGM C35 C34 H34 119.183 1.50 loop_ _chem_comp_tor.comp_id @@ -297,43 +366,42 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -IGM const_sp2_sp2_6 C17 C19 C22 CL2 180.000 5.0 2 -IGM const_11 CL1 C17 C19 C22 180.000 10.0 2 -IGM const_16 C13 C14 C17 CL1 0.000 10.0 2 -IGM const_19 C13 C14 C16 C18 180.000 10.0 2 -IGM sp2_sp2_3 O15 C13 C14 C17 0.000 5.0 2 -IGM sp2_sp2_7 O15 C13 N10 C5 0.000 5.0 2 -IGM sp2_sp2_9 C2 C5 N10 C13 180.000 5.0 2 -IGM sp3_sp3_56 C27 N23 S21 O25 180.000 10.0 3 -IGM sp2_sp3_7 C22 C18 S21 O25 150.000 10.0 6 -IGM const_24 C6 C2 C5 N10 0.000 10.0 2 -IGM const_60 N10 C5 S7 C3 180.000 10.0 2 -IGM other_tor_1 N11 C6 C2 C5 90.000 10.0 1 -IGM const_26 C3 C1 C2 C6 180.000 10.0 2 -IGM const_33 C1 C3 S7 C5 0.000 10.0 2 -IGM const_29 C2 C1 C3 S7 0.000 10.0 2 -IGM sp2_sp3_16 S7 C3 C8 N12 180.000 10.0 6 -IGM sp2_sp3_4 C2 C1 C4 C9 180.000 10.0 6 -IGM sp3_sp3_17 C3 C8 N12 C32 180.000 10.0 3 -IGM sp3_sp3_11 C4 C9 N12 C32 60.000 10.0 3 -IGM sp3_sp3_64 C33 C32 N12 C8 180.000 10.0 3 -IGM sp3_sp3_1 C1 C4 C9 N12 60.000 10.0 3 -IGM sp2_sp3_20 C38 C33 C32 N12 -90.000 10.0 6 -IGM const_37 C32 C33 C38 C37 180.000 10.0 2 -IGM const_63 C32 C33 C34 C35 180.000 10.0 2 -IGM const_39 C36 C37 C38 C33 0.000 10.0 2 -IGM const_45 O39 C36 C37 C38 180.000 10.0 2 -IGM sp2_sp2_13 C37 C36 O39 H39 180.000 5.0 2 -IGM const_48 C34 C35 C36 O39 180.000 10.0 2 -IGM const_51 C33 C34 C35 C36 0.000 10.0 2 -IGM sp3_sp3_23 C29 C27 N23 S21 180.000 10.0 3 -IGM sp3_sp3_59 C30 C28 N23 S21 -60.000 10.0 3 -IGM sp3_sp3_28 N23 C27 C29 O31 -60.000 10.0 3 -IGM sp3_sp3_37 C27 C29 O31 C30 60.000 10.0 3 -IGM sp3_sp3_40 C28 C30 O31 C29 -60.000 10.0 3 -IGM sp3_sp3_43 N23 C28 C30 O31 60.000 10.0 3 -IGM const_sp2_sp2_4 S21 C18 C22 CL2 0.000 5.0 2 -IGM const_56 C14 C16 C18 S21 180.000 10.0 2 +IGM const_0 C17 C19 C22 CL2 180.000 0.0 1 +IGM const_1 CL1 C17 C19 C22 180.000 0.0 1 +IGM const_2 C13 C14 C17 CL1 0.000 0.0 1 +IGM const_3 C13 C14 C16 C18 180.000 0.0 1 +IGM sp2_sp2_1 O15 C13 C14 C17 0.000 5.0 2 +IGM sp2_sp2_2 O15 C13 N10 C5 0.000 5.0 2 +IGM sp2_sp2_3 C2 C5 N10 C13 180.000 5.0 2 +IGM sp3_sp3_1 C27 N23 S21 O25 180.000 10.0 3 +IGM sp2_sp3_1 C22 C18 S21 O25 150.000 20.0 6 +IGM const_4 C6 C2 C5 N10 0.000 0.0 1 +IGM const_5 N10 C5 S7 C3 180.000 0.0 1 +IGM const_6 C3 C1 C2 C6 180.000 0.0 1 +IGM const_7 C1 C3 S7 C5 0.000 0.0 1 +IGM const_8 C2 C1 C3 S7 0.000 0.0 1 +IGM sp2_sp3_2 S7 C3 C8 N12 180.000 20.0 6 +IGM sp2_sp3_3 C2 C1 C4 C9 180.000 20.0 6 +IGM sp3_sp3_2 C3 C8 N12 C32 180.000 10.0 3 +IGM sp3_sp3_3 C4 C9 N12 C32 60.000 10.0 3 +IGM sp3_sp3_4 C33 C32 N12 C8 180.000 10.0 3 +IGM sp3_sp3_5 C1 C4 C9 N12 60.000 10.0 3 +IGM sp2_sp3_4 C38 C33 C32 N12 -90.000 20.0 6 +IGM const_9 C32 C33 C38 C37 180.000 0.0 1 +IGM const_10 C32 C33 C34 C35 180.000 0.0 1 +IGM const_11 C36 C37 C38 C33 0.000 0.0 1 +IGM const_12 O39 C36 C37 C38 180.000 0.0 1 +IGM sp2_sp2_4 C37 C36 O39 H39 180.000 5.0 2 +IGM const_13 C34 C35 C36 O39 180.000 0.0 1 +IGM const_14 C33 C34 C35 C36 0.000 0.0 1 +IGM sp3_sp3_6 C29 C27 N23 S21 180.000 10.0 3 +IGM sp3_sp3_7 C30 C28 N23 S21 -60.000 10.0 3 +IGM sp3_sp3_8 N23 C27 C29 O31 -60.000 10.0 3 +IGM sp3_sp3_9 C27 C29 O31 C30 60.000 10.0 3 +IGM sp3_sp3_10 C28 C30 O31 C29 -60.000 10.0 3 +IGM sp3_sp3_11 N23 C28 C30 O31 60.000 10.0 3 +IGM const_15 S21 C18 C22 CL2 0.000 0.0 1 +IGM const_16 C14 C16 C18 S21 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -345,7 +413,7 @@ _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign IGM chir_1 S21 O25 O24 N23 both IGM chir_2 N23 S21 C27 C28 both -IGM chir_3 N12 C8 C32 C9 positive +IGM chir_3 N12 C8 C32 C9 both loop_ _chem_comp_plane_atom.comp_id @@ -364,15 +432,15 @@ IGM plan-1 CL2 0.020 IGM plan-1 H16 0.020 IGM plan-1 H19 0.020 IGM plan-1 S21 0.020 -IGM plan-2 C1 0.020 -IGM plan-2 C2 0.020 -IGM plan-2 C3 0.020 -IGM plan-2 C4 0.020 -IGM plan-2 C5 0.020 -IGM plan-2 C6 0.020 -IGM plan-2 C8 0.020 +IGM plan-2 C1 0.020 +IGM plan-2 C2 0.020 +IGM plan-2 C3 0.020 +IGM plan-2 C4 0.020 +IGM plan-2 C5 0.020 +IGM plan-2 C6 0.020 +IGM plan-2 C8 0.020 IGM plan-2 N10 0.020 -IGM plan-2 S7 0.020 +IGM plan-2 S7 0.020 IGM plan-3 C32 0.020 IGM plan-3 C33 0.020 IGM plan-3 C34 0.020 @@ -390,30 +458,65 @@ IGM plan-4 C14 0.020 IGM plan-4 N10 0.020 IGM plan-4 O15 0.020 IGM plan-5 C13 0.020 -IGM plan-5 C5 0.020 +IGM plan-5 C5 0.020 IGM plan-5 H10 0.020 IGM plan-5 N10 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +IGM ring-1 C18 YES +IGM ring-1 C22 YES +IGM ring-1 C19 YES +IGM ring-1 C17 YES +IGM ring-1 C16 YES +IGM ring-1 C14 YES +IGM ring-2 C5 YES +IGM ring-2 C2 YES +IGM ring-2 S7 YES +IGM ring-2 C3 YES +IGM ring-2 C1 YES +IGM ring-3 C3 NO +IGM ring-3 C1 NO +IGM ring-3 C8 NO +IGM ring-3 N12 NO +IGM ring-3 C9 NO +IGM ring-3 C4 NO +IGM ring-4 C33 YES +IGM ring-4 C38 YES +IGM ring-4 C37 YES +IGM ring-4 C36 YES +IGM ring-4 C35 YES +IGM ring-4 C34 YES +IGM ring-5 N23 NO +IGM ring-5 C27 NO +IGM ring-5 C29 NO +IGM ring-5 O31 NO +IGM ring-5 C30 NO +IGM ring-5 C28 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -IGM SMILES ACDLabs 12.01 O=S(=O)(N1CCOCC1)c2cc(c(Cl)cc2Cl)C(=O)Nc3sc4c(c3C#N)CCN(C4)Cc5ccc(O)cc5 -IGM InChI InChI 1.03 InChI=1S/C26H24Cl2N4O5S2/c27-21-12-22(28)24(39(35,36)32-7-9-37-10-8-32)11-19(21)25(34)30-26-20(13-29)18-5-6-31(15-23(18)38-26)14-16-1-3-17(33)4-2-16/h1-4,11-12,33H,5-10,14-15H2,(H,30,34) -IGM InChIKey InChI 1.03 VSLIZFRORGVSOU-UHFFFAOYSA-N -IGM SMILES_CANONICAL CACTVS 3.385 Oc1ccc(CN2CCc3c(C2)sc(NC(=O)c4cc(c(Cl)cc4Cl)[S](=O)(=O)N5CCOCC5)c3C#N)cc1 -IGM SMILES CACTVS 3.385 Oc1ccc(CN2CCc3c(C2)sc(NC(=O)c4cc(c(Cl)cc4Cl)[S](=O)(=O)N5CCOCC5)c3C#N)cc1 -IGM SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cc(ccc1CN2CCc3c(sc(c3C#N)NC(=O)c4cc(c(cc4Cl)Cl)S(=O)(=O)N5CCOCC5)C2)O -IGM SMILES "OpenEye OEToolkits" 1.9.2 c1cc(ccc1CN2CCc3c(sc(c3C#N)NC(=O)c4cc(c(cc4Cl)Cl)S(=O)(=O)N5CCOCC5)C2)O +IGM SMILES ACDLabs 12.01 "O=S(=O)(N1CCOCC1)c2cc(c(Cl)cc2Cl)C(=O)Nc3sc4c(c3C#N)CCN(C4)Cc5ccc(O)cc5" +IGM InChI InChI 1.03 "InChI=1S/C26H24Cl2N4O5S2/c27-21-12-22(28)24(39(35,36)32-7-9-37-10-8-32)11-19(21)25(34)30-26-20(13-29)18-5-6-31(15-23(18)38-26)14-16-1-3-17(33)4-2-16/h1-4,11-12,33H,5-10,14-15H2,(H,30,34)" +IGM InChIKey InChI 1.03 VSLIZFRORGVSOU-UHFFFAOYSA-N +IGM SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(CN2CCc3c(C2)sc(NC(=O)c4cc(c(Cl)cc4Cl)[S](=O)(=O)N5CCOCC5)c3C#N)cc1" +IGM SMILES CACTVS 3.385 "Oc1ccc(CN2CCc3c(C2)sc(NC(=O)c4cc(c(Cl)cc4Cl)[S](=O)(=O)N5CCOCC5)c3C#N)cc1" +IGM SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CN2CCc3c(sc(c3C#N)NC(=O)c4cc(c(cc4Cl)Cl)S(=O)(=O)N5CCOCC5)C2)O" +IGM SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CN2CCc3c(sc(c3C#N)NC(=O)c4cc(c(cc4Cl)Cl)S(=O)(=O)N5CCOCC5)C2)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -IGM acedrg 243 "dictionary generator" -IGM acedrg_database 11 "data source" -IGM rdkit 2017.03.2 "Chemoinformatics tool" -IGM refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IGM acedrg 326 "dictionary generator" +IGM acedrg_database 12 "data source" +IGM rdkit 2023.03.3 "Chemoinformatics tool" +IGM servalcat 0.4.120 'optimization tool' diff --git a/i/IHE.cif b/i/IHE.cif index 26c2d8064..a6677a7e3 100644 --- a/i/IHE.cif +++ b/i/IHE.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,142 +7,204 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -IHE IHE 6-(CYCLOHEXYLAMINO)-9-[2-(4-METHYLPIPERAZIN-1-YL)-ETHYL]-9H-PURINE-2-CARBONITRILE NON-POLYMER 55 27 . -# +IHE IHE "6-(CYCLOHEXYLAMINO)-9-[2-(4-METHYLPIPERAZIN-1-YL)-ETHYL]-9H-PURINE-2-CARBONITRILE" NON-POLYMER 55 27 . + data_comp_IHE -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -IHE C01 C CH2 0 62.247 15.169 -11.540 -IHE C02 C CH2 0 62.505 12.474 -12.380 -IHE N03 N NT 0 61.562 13.365 -13.049 -IHE C04 C CH2 0 61.091 14.386 -12.118 -IHE C05 C CH2 0 63.666 13.249 -11.800 -IHE N06 N NT 0 63.187 14.267 -10.847 -IHE C15 C CH3 0 60.436 12.607 -13.596 -IHE C16 C CH2 0 64.293 14.982 -10.187 -IHE C17 C CH2 0 64.755 14.319 -8.902 -IHE N18 N NT 0 63.662 13.684 -8.162 -IHE C19 C CR15 0 63.353 12.353 -8.123 -IHE N20 N NRD5 0 62.302 12.067 -7.383 -IHE C21 C CR56 0 62.715 14.301 -7.386 -IHE N22 N NRD6 0 62.581 15.611 -7.108 -IHE C23 C CR6 0 61.555 15.924 -6.305 -IHE N24 N NRD6 0 60.693 15.035 -5.785 -IHE C25 C CR6 0 60.828 13.712 -6.067 -IHE C26 C CR56 0 61.887 13.306 -6.907 -IHE N28 N NH1 0 59.938 12.834 -5.530 -IHE C29 C CH1 0 58.509 13.095 -5.380 -IHE C30 C CH2 0 57.815 11.900 -4.751 -IHE C31 C CH2 0 56.320 12.155 -4.564 -IHE C32 C CH2 0 55.653 12.534 -5.875 -IHE C33 C CH2 0 56.353 13.714 -6.525 -IHE C34 C CH2 0 57.848 13.453 -6.701 -IHE N35 N NSP 0 61.141 18.430 -5.801 -IHE C27 C CSP 0 61.364 17.313 -5.975 -IHE H011 H H 0 62.716 15.640 -12.258 -IHE H012 H H 0 61.905 15.834 -10.910 -IHE H021 H H 0 62.841 11.816 -13.020 -IHE H022 H H 0 62.045 11.993 -11.663 -IHE H041 H H 0 60.593 13.960 -11.393 -IHE H042 H H 0 60.486 14.997 -12.585 -IHE H051 H H 0 64.159 13.685 -12.524 -IHE H052 H H 0 64.274 12.635 -11.343 -IHE H151 H H 0 59.968 12.152 -12.872 -IHE H152 H H 0 60.767 11.948 -14.234 -IHE H153 H H 0 59.822 13.216 -14.048 -IHE H161 H H 0 64.023 15.884 -9.969 -IHE H162 H H 0 65.052 15.039 -10.782 -IHE H171 H H 0 65.173 14.985 -8.325 -IHE H172 H H 0 65.423 13.639 -9.109 -IHE H19 H H 0 63.859 11.698 -8.587 -IHE H28 H H 0 60.247 12.063 -5.258 -IHE H29 H H 0 58.404 13.862 -4.770 -IHE H301 H H 0 57.942 11.113 -5.324 -IHE H302 H H 0 58.224 11.709 -3.880 -IHE H311 H H 0 56.193 12.879 -3.913 -IHE H312 H H 0 55.894 11.346 -4.205 -IHE H321 H H 0 54.714 12.764 -5.709 -IHE H322 H H 0 55.675 11.767 -6.485 -IHE H331 H H 0 56.226 14.513 -5.968 -IHE H332 H H 0 55.948 13.888 -7.402 -IHE H341 H H 0 57.979 12.718 -7.339 -IHE H342 H H 0 58.272 14.256 -7.073 +IHE C01 C01 C CH2 0 62.260 15.144 -11.310 +IHE C02 C02 C CH2 0 62.828 12.655 -12.673 +IHE N03 N03 N N30 0 61.604 13.454 -13.017 +IHE C04 C04 C CH2 0 61.136 14.286 -11.858 +IHE C05 C05 C CH2 0 63.921 13.546 -12.116 +IHE N06 N06 N N30 0 63.438 14.317 -10.942 +IHE C15 C15 C CH3 0 60.523 12.614 -13.581 +IHE C16 C16 C CH2 0 64.488 15.019 -10.185 +IHE C17 C17 C CH2 0 64.869 14.304 -8.900 +IHE N18 N18 N NH0 0 63.718 13.648 -8.278 +IHE C19 C19 C CR15 0 63.341 12.336 -8.393 +IHE N20 N20 N N20 0 62.238 12.037 -7.744 +IHE C21 C21 C CR56 0 62.763 14.238 -7.491 +IHE N22 N22 N N20 0 62.666 15.507 -7.083 +IHE C23 C23 C CR6 0 61.606 15.771 -6.319 +IHE N24 N24 N N20 0 60.667 14.883 -5.957 +IHE C25 C25 C CR6 0 60.776 13.593 -6.344 +IHE C26 C26 C CR56 0 61.863 13.243 -7.168 +IHE N28 N28 N NH1 0 59.806 12.689 -6.011 +IHE C29 C29 C CH1 0 58.471 12.938 -5.460 +IHE C30 C30 C CH2 0 57.817 11.674 -4.903 +IHE C31 C31 C CH2 0 56.378 11.916 -4.422 +IHE C32 C32 C CH2 0 55.512 12.597 -5.491 +IHE C33 C33 C CH2 0 56.170 13.851 -6.070 +IHE C34 C34 C CH2 0 57.605 13.580 -6.544 +IHE N35 N35 N NSP 0 61.327 18.193 -5.477 +IHE C27 C27 C CSP 0 61.451 17.124 -5.850 +IHE H011 H011 H H 0 61.936 15.620 -10.523 +IHE H012 H012 H H 0 62.517 15.808 -11.977 +IHE H021 H021 H H 0 63.161 12.206 -13.473 +IHE H022 H022 H H 0 62.604 11.972 -12.014 +IHE H041 H041 H H 0 60.406 14.866 -12.146 +IHE H042 H042 H H 0 60.800 13.707 -11.148 +IHE H051 H051 H H 0 64.227 14.158 -12.811 +IHE H052 H052 H H 0 64.677 12.989 -11.852 +IHE H151 H151 H H 0 60.849 12.150 -14.383 +IHE H152 H152 H H 0 59.760 13.180 -13.831 +IHE H153 H153 H H 0 60.231 11.950 -12.918 +IHE H161 H161 H H 0 64.191 15.912 -9.941 +IHE H162 H162 H H 0 65.292 15.110 -10.727 +IHE H171 H171 H H 0 65.241 14.952 -8.270 +IHE H172 H172 H H 0 65.549 13.629 -9.096 +IHE H19 H19 H H 0 63.833 11.706 -8.898 +IHE H28 H28 H H 0 60.019 11.855 -6.154 +IHE H29 H29 H H 0 58.565 13.583 -4.720 +IHE H301 H301 H H 0 58.354 11.340 -4.154 +IHE H302 H302 H H 0 57.812 10.981 -5.599 +IHE H311 H311 H H 0 56.396 12.477 -3.616 +IHE H312 H312 H H 0 55.971 11.055 -4.180 +IHE H321 H321 H H 0 54.647 12.843 -5.096 +IHE H322 H322 H H 0 55.338 11.960 -6.219 +IHE H331 H331 H H 0 56.181 14.556 -5.387 +IHE H332 H332 H H 0 55.637 14.174 -6.829 +IHE H341 H341 H H 0 57.582 12.990 -7.328 +IHE H342 H342 H H 0 58.016 14.427 -6.820 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +IHE C01 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +IHE C02 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +IHE N03 N[6](C[6]C[6]HH)2(CH3){1|N<3>,4|H<1>} +IHE C04 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +IHE C05 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +IHE N06 N[6](C[6]C[6]HH)2(CCHH){1|N<3>,4|H<1>} +IHE C15 C(N[6]C[6]2)(H)3 +IHE C16 C(N[6]C[6]2)(CN[5a]HH)(H)2 +IHE C17 C(N[5a]C[5a,6a]C[5a])(CN[6]HH)(H)2 +IHE N18 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>} +IHE C19 C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>} +IHE N20 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +IHE C21 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<2>,1|H<1>,1|N<2>,1|N<3>} +IHE N22 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]C){1|C<4>,1|N<2>,2|C<3>} +IHE C23 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(CN){1|C<3>,2|N<3>} +IHE N24 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]C){1|C<3>,1|N<2>} +IHE C25 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NC[6]H){1|C<2>,1|C<3>,1|N<2>,1|N<3>} +IHE C26 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +IHE N28 N(C[6a]C[5a,6a]N[6a])(C[6]C[6]2H)(H) +IHE C29 C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|C<4>,4|H<1>} +IHE C30 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,4|H<1>} +IHE C31 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<3>,3|H<1>} +IHE C32 C[6](C[6]C[6]HH)2(H)2{1|C<4>,4|H<1>} +IHE C33 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<3>,3|H<1>} +IHE C34 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,4|H<1>} +IHE N35 N(CC[6a]) +IHE C27 C(C[6a]N[6a]2)(N) +IHE H011 H(C[6]C[6]N[6]H) +IHE H012 H(C[6]C[6]N[6]H) +IHE H021 H(C[6]C[6]N[6]H) +IHE H022 H(C[6]C[6]N[6]H) +IHE H041 H(C[6]C[6]N[6]H) +IHE H042 H(C[6]C[6]N[6]H) +IHE H051 H(C[6]C[6]N[6]H) +IHE H052 H(C[6]C[6]N[6]H) +IHE H151 H(CN[6]HH) +IHE H152 H(CN[6]HH) +IHE H153 H(CN[6]HH) +IHE H161 H(CN[6]CH) +IHE H162 H(CN[6]CH) +IHE H171 H(CN[5a]CH) +IHE H172 H(CN[5a]CH) +IHE H19 H(C[5a]N[5a]2) +IHE H28 H(NC[6a]C[6]) +IHE H29 H(C[6]C[6]2N) +IHE H301 H(C[6]C[6]2H) +IHE H302 H(C[6]C[6]2H) +IHE H311 H(C[6]C[6]2H) +IHE H312 H(C[6]C[6]2H) +IHE H321 H(C[6]C[6]2H) +IHE H322 H(C[6]C[6]2H) +IHE H331 H(C[6]C[6]2H) +IHE H332 H(C[6]C[6]2H) +IHE H341 H(C[6]C[6]2H) +IHE H342 H(C[6]C[6]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -IHE C01 C04 SINGLE n 1.509 0.0100 1.509 0.0100 -IHE C01 N06 SINGLE n 1.469 0.0137 1.469 0.0137 -IHE C02 N03 SINGLE n 1.457 0.0100 1.457 0.0100 -IHE C02 C05 SINGLE n 1.509 0.0100 1.509 0.0100 -IHE N03 C04 SINGLE n 1.457 0.0100 1.457 0.0100 -IHE N03 C15 SINGLE n 1.462 0.0100 1.462 0.0100 -IHE C05 N06 SINGLE n 1.469 0.0137 1.469 0.0137 -IHE N06 C16 SINGLE n 1.467 0.0119 1.467 0.0119 -IHE C16 C17 SINGLE n 1.516 0.0100 1.516 0.0100 -IHE C17 N18 SINGLE n 1.464 0.0101 1.464 0.0101 -IHE N18 C19 SINGLE y 1.368 0.0147 1.368 0.0147 -IHE N18 C21 SINGLE y 1.384 0.0181 1.384 0.0181 -IHE C19 N20 DOUBLE y 1.313 0.0100 1.313 0.0100 -IHE N20 C26 SINGLE y 1.388 0.0100 1.388 0.0100 -IHE C21 N22 DOUBLE y 1.344 0.0127 1.344 0.0127 -IHE C21 C26 SINGLE y 1.383 0.0100 1.383 0.0100 -IHE N22 C23 SINGLE y 1.331 0.0124 1.331 0.0124 -IHE C23 N24 DOUBLE y 1.331 0.0124 1.331 0.0124 -IHE C23 C27 SINGLE n 1.440 0.0102 1.440 0.0102 -IHE N24 C25 SINGLE y 1.350 0.0115 1.350 0.0115 -IHE C25 C26 DOUBLE y 1.409 0.0100 1.409 0.0100 -IHE C25 N28 SINGLE n 1.351 0.0200 1.351 0.0200 -IHE N28 C29 SINGLE n 1.457 0.0100 1.457 0.0100 -IHE C29 C30 SINGLE n 1.516 0.0100 1.516 0.0100 -IHE C29 C34 SINGLE n 1.516 0.0100 1.516 0.0100 -IHE C30 C31 SINGLE n 1.527 0.0100 1.527 0.0100 -IHE C31 C32 SINGLE n 1.516 0.0136 1.516 0.0136 -IHE C32 C33 SINGLE n 1.515 0.0126 1.515 0.0126 -IHE C33 C34 SINGLE n 1.527 0.0100 1.527 0.0100 -IHE N35 C27 TRIPLE n 1.149 0.0200 1.149 0.0200 -IHE C01 H011 SINGLE n 1.089 0.0100 0.978 0.0109 -IHE C01 H012 SINGLE n 1.089 0.0100 0.978 0.0109 -IHE C02 H021 SINGLE n 1.089 0.0100 0.978 0.0109 -IHE C02 H022 SINGLE n 1.089 0.0100 0.978 0.0109 -IHE C04 H041 SINGLE n 1.089 0.0100 0.978 0.0109 -IHE C04 H042 SINGLE n 1.089 0.0100 0.978 0.0109 -IHE C05 H051 SINGLE n 1.089 0.0100 0.978 0.0109 -IHE C05 H052 SINGLE n 1.089 0.0100 0.978 0.0109 -IHE C15 H151 SINGLE n 1.089 0.0100 0.975 0.0100 -IHE C15 H152 SINGLE n 1.089 0.0100 0.975 0.0100 -IHE C15 H153 SINGLE n 1.089 0.0100 0.975 0.0100 -IHE C16 H161 SINGLE n 1.089 0.0100 0.966 0.0100 -IHE C16 H162 SINGLE n 1.089 0.0100 0.966 0.0100 -IHE C17 H171 SINGLE n 1.089 0.0100 0.975 0.0191 -IHE C17 H172 SINGLE n 1.089 0.0100 0.975 0.0191 -IHE C19 H19 SINGLE n 1.082 0.0130 0.948 0.0200 -IHE N28 H28 SINGLE n 1.016 0.0100 0.873 0.0200 -IHE C29 H29 SINGLE n 1.089 0.0100 0.986 0.0100 -IHE C30 H301 SINGLE n 1.089 0.0100 0.981 0.0121 -IHE C30 H302 SINGLE n 1.089 0.0100 0.981 0.0121 -IHE C31 H311 SINGLE n 1.089 0.0100 0.982 0.0131 -IHE C31 H312 SINGLE n 1.089 0.0100 0.982 0.0131 -IHE C32 H321 SINGLE n 1.089 0.0100 0.981 0.0138 -IHE C32 H322 SINGLE n 1.089 0.0100 0.981 0.0138 -IHE C33 H331 SINGLE n 1.089 0.0100 0.982 0.0131 -IHE C33 H332 SINGLE n 1.089 0.0100 0.982 0.0131 -IHE C34 H341 SINGLE n 1.089 0.0100 0.981 0.0121 -IHE C34 H342 SINGLE n 1.089 0.0100 0.981 0.0121 +IHE C01 C04 SINGLE n 1.509 0.0132 1.509 0.0132 +IHE C01 N06 SINGLE n 1.468 0.0110 1.468 0.0110 +IHE C02 N03 SINGLE n 1.457 0.0200 1.457 0.0200 +IHE C02 C05 SINGLE n 1.509 0.0132 1.509 0.0132 +IHE N03 C04 SINGLE n 1.457 0.0200 1.457 0.0200 +IHE N03 C15 SINGLE n 1.465 0.0124 1.465 0.0124 +IHE C05 N06 SINGLE n 1.468 0.0110 1.468 0.0110 +IHE N06 C16 SINGLE n 1.457 0.0100 1.457 0.0100 +IHE C16 C17 SINGLE n 1.512 0.0127 1.512 0.0127 +IHE C17 N18 SINGLE n 1.463 0.0100 1.463 0.0100 +IHE N18 C19 SINGLE y 1.369 0.0100 1.369 0.0100 +IHE N18 C21 SINGLE y 1.372 0.0100 1.372 0.0100 +IHE C19 N20 DOUBLE y 1.314 0.0100 1.314 0.0100 +IHE N20 C26 SINGLE y 1.388 0.0100 1.388 0.0100 +IHE C21 N22 DOUBLE y 1.342 0.0141 1.342 0.0141 +IHE C21 C26 SINGLE y 1.384 0.0100 1.384 0.0100 +IHE N22 C23 SINGLE y 1.332 0.0200 1.332 0.0200 +IHE C23 N24 DOUBLE y 1.332 0.0200 1.332 0.0200 +IHE C23 C27 SINGLE n 1.440 0.0116 1.440 0.0116 +IHE N24 C25 SINGLE y 1.344 0.0119 1.344 0.0119 +IHE C25 C26 DOUBLE y 1.408 0.0100 1.408 0.0100 +IHE C25 N28 SINGLE n 1.345 0.0188 1.345 0.0188 +IHE N28 C29 SINGLE n 1.458 0.0107 1.458 0.0107 +IHE C29 C30 SINGLE n 1.519 0.0100 1.519 0.0100 +IHE C29 C34 SINGLE n 1.519 0.0100 1.519 0.0100 +IHE C30 C31 SINGLE n 1.528 0.0111 1.528 0.0111 +IHE C31 C32 SINGLE n 1.515 0.0198 1.515 0.0198 +IHE C32 C33 SINGLE n 1.514 0.0182 1.514 0.0182 +IHE C33 C34 SINGLE n 1.528 0.0111 1.528 0.0111 +IHE N35 C27 TRIPLE n 1.139 0.0152 1.139 0.0152 +IHE C01 H011 SINGLE n 1.092 0.0100 0.975 0.0100 +IHE C01 H012 SINGLE n 1.092 0.0100 0.975 0.0100 +IHE C02 H021 SINGLE n 1.092 0.0100 0.975 0.0100 +IHE C02 H022 SINGLE n 1.092 0.0100 0.975 0.0100 +IHE C04 H041 SINGLE n 1.092 0.0100 0.975 0.0100 +IHE C04 H042 SINGLE n 1.092 0.0100 0.975 0.0100 +IHE C05 H051 SINGLE n 1.092 0.0100 0.975 0.0100 +IHE C05 H052 SINGLE n 1.092 0.0100 0.975 0.0100 +IHE C15 H151 SINGLE n 1.092 0.0100 0.980 0.0200 +IHE C15 H152 SINGLE n 1.092 0.0100 0.980 0.0200 +IHE C15 H153 SINGLE n 1.092 0.0100 0.980 0.0200 +IHE C16 H161 SINGLE n 1.092 0.0100 0.972 0.0123 +IHE C16 H162 SINGLE n 1.092 0.0100 0.972 0.0123 +IHE C17 H171 SINGLE n 1.092 0.0100 0.978 0.0181 +IHE C17 H172 SINGLE n 1.092 0.0100 0.978 0.0181 +IHE C19 H19 SINGLE n 1.085 0.0150 0.946 0.0200 +IHE N28 H28 SINGLE n 1.013 0.0120 0.869 0.0200 +IHE C29 H29 SINGLE n 1.092 0.0100 0.985 0.0100 +IHE C30 H301 SINGLE n 1.092 0.0100 0.981 0.0131 +IHE C30 H302 SINGLE n 1.092 0.0100 0.981 0.0131 +IHE C31 H311 SINGLE n 1.092 0.0100 0.982 0.0133 +IHE C31 H312 SINGLE n 1.092 0.0100 0.982 0.0133 +IHE C32 H321 SINGLE n 1.092 0.0100 0.982 0.0143 +IHE C32 H322 SINGLE n 1.092 0.0100 0.982 0.0143 +IHE C33 H331 SINGLE n 1.092 0.0100 0.982 0.0133 +IHE C33 H332 SINGLE n 1.092 0.0100 0.982 0.0133 +IHE C34 H341 SINGLE n 1.092 0.0100 0.981 0.0131 +IHE C34 H342 SINGLE n 1.092 0.0100 0.981 0.0131 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -151,115 +212,116 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -IHE C04 C01 N06 110.891 1.50 -IHE C04 C01 H011 109.532 1.50 -IHE C04 C01 H012 109.532 1.50 -IHE N06 C01 H011 109.491 1.50 -IHE N06 C01 H012 109.491 1.50 -IHE H011 C01 H012 108.187 1.50 -IHE N03 C02 C05 110.810 1.50 -IHE N03 C02 H021 109.480 1.50 -IHE N03 C02 H022 109.480 1.50 -IHE C05 C02 H021 109.532 1.50 -IHE C05 C02 H022 109.532 1.50 -IHE H021 C02 H022 108.187 1.50 -IHE C02 N03 C04 109.130 1.50 -IHE C02 N03 C15 110.746 1.50 -IHE C04 N03 C15 110.746 1.50 -IHE C01 C04 N03 110.810 1.50 -IHE C01 C04 H041 109.532 1.50 -IHE C01 C04 H042 109.532 1.50 -IHE N03 C04 H041 109.480 1.50 -IHE N03 C04 H042 109.480 1.50 -IHE H041 C04 H042 108.187 1.50 -IHE C02 C05 N06 110.891 1.50 -IHE C02 C05 H051 109.532 1.50 -IHE C02 C05 H052 109.532 1.50 -IHE N06 C05 H051 109.491 1.50 -IHE N06 C05 H052 109.491 1.50 -IHE H051 C05 H052 108.187 1.50 -IHE C01 N06 C05 108.582 1.50 -IHE C01 N06 C16 111.219 1.66 -IHE C05 N06 C16 111.219 1.66 -IHE N03 C15 H151 109.526 1.50 -IHE N03 C15 H152 109.526 1.50 -IHE N03 C15 H153 109.526 1.50 -IHE H151 C15 H152 109.428 1.50 -IHE H151 C15 H153 109.428 1.50 -IHE H152 C15 H153 109.428 1.50 -IHE N06 C16 C17 113.409 2.39 -IHE N06 C16 H161 109.662 1.50 -IHE N06 C16 H162 109.662 1.50 -IHE C17 C16 H161 108.071 1.67 -IHE C17 C16 H162 108.071 1.67 -IHE H161 C16 H162 107.868 1.50 -IHE C16 C17 N18 112.844 1.50 -IHE C16 C17 H171 109.478 2.23 -IHE C16 C17 H172 109.478 2.23 -IHE N18 C17 H171 108.458 1.53 -IHE N18 C17 H172 108.458 1.53 -IHE H171 C17 H172 107.991 1.50 -IHE C17 N18 C19 124.795 3.00 -IHE C17 N18 C21 124.908 2.72 -IHE C19 N18 C21 107.594 1.50 -IHE N18 C19 N20 114.617 1.50 -IHE N18 C19 H19 122.237 1.50 -IHE N20 C19 H19 123.146 1.50 -IHE C19 N20 C26 103.565 1.50 -IHE N18 C21 N22 126.391 1.56 -IHE N18 C21 C26 108.199 1.69 -IHE N22 C21 C26 125.410 1.50 -IHE C21 N22 C23 115.968 1.50 -IHE N22 C23 N24 123.997 1.50 -IHE N22 C23 C27 118.002 1.50 -IHE N24 C23 C27 118.002 1.50 -IHE C23 N24 C25 118.281 1.50 -IHE N24 C25 C26 118.579 1.50 -IHE N24 C25 N28 118.317 1.88 -IHE C26 C25 N28 123.104 1.50 -IHE N20 C26 C21 110.284 1.50 -IHE N20 C26 C25 131.950 1.50 -IHE C21 C26 C25 117.766 1.50 -IHE C25 N28 C29 123.034 2.33 -IHE C25 N28 H28 118.342 1.52 -IHE C29 N28 H28 118.624 1.57 -IHE N28 C29 C30 111.209 2.04 -IHE N28 C29 C34 111.209 2.04 -IHE N28 C29 H29 108.206 1.50 -IHE C30 C29 C34 110.640 1.50 -IHE C30 C29 H29 108.434 1.50 -IHE C34 C29 H29 108.434 1.50 -IHE C29 C30 C31 111.164 1.50 -IHE C29 C30 H301 109.355 1.50 -IHE C29 C30 H302 109.355 1.50 -IHE C31 C30 H301 109.472 1.50 -IHE C31 C30 H302 109.472 1.50 -IHE H301 C30 H302 108.076 1.50 -IHE C30 C31 C32 111.328 1.50 -IHE C30 C31 H311 109.340 1.50 -IHE C30 C31 H312 109.340 1.50 -IHE C32 C31 H311 109.386 1.50 -IHE C32 C31 H312 109.386 1.50 -IHE H311 C31 H312 108.036 1.50 -IHE C31 C32 C33 111.038 1.50 -IHE C31 C32 H321 109.386 1.50 -IHE C31 C32 H322 109.386 1.50 -IHE C33 C32 H321 109.386 1.50 -IHE C33 C32 H322 109.386 1.50 -IHE H321 C32 H322 108.036 1.50 -IHE C32 C33 C34 111.328 1.50 -IHE C32 C33 H331 109.386 1.50 -IHE C32 C33 H332 109.386 1.50 -IHE C34 C33 H331 109.340 1.50 -IHE C34 C33 H332 109.340 1.50 -IHE H331 C33 H332 108.036 1.50 -IHE C29 C34 C33 111.164 1.50 -IHE C29 C34 H341 109.355 1.50 -IHE C29 C34 H342 109.355 1.50 -IHE C33 C34 H341 109.472 1.50 -IHE C33 C34 H342 109.472 1.50 -IHE H341 C34 H342 108.076 1.50 -IHE C23 C27 N35 177.968 1.50 +IHE C04 C01 N06 110.921 1.50 +IHE C04 C01 H011 109.518 1.50 +IHE C04 C01 H012 109.518 1.50 +IHE N06 C01 H011 109.441 1.50 +IHE N06 C01 H012 109.441 1.50 +IHE H011 C01 H012 108.210 1.50 +IHE N03 C02 C05 110.944 1.50 +IHE N03 C02 H021 109.438 1.50 +IHE N03 C02 H022 109.438 1.50 +IHE C05 C02 H021 109.518 1.50 +IHE C05 C02 H022 109.518 1.50 +IHE H021 C02 H022 108.210 1.50 +IHE C02 N03 C04 109.327 1.83 +IHE C02 N03 C15 110.681 1.50 +IHE C04 N03 C15 110.681 1.50 +IHE C01 C04 N03 110.944 1.50 +IHE C01 C04 H041 109.518 1.50 +IHE C01 C04 H042 109.518 1.50 +IHE N03 C04 H041 109.438 1.50 +IHE N03 C04 H042 109.438 1.50 +IHE H041 C04 H042 108.210 1.50 +IHE C02 C05 N06 110.921 1.50 +IHE C02 C05 H051 109.518 1.50 +IHE C02 C05 H052 109.518 1.50 +IHE N06 C05 H051 109.441 1.50 +IHE N06 C05 H052 109.441 1.50 +IHE H051 C05 H052 108.210 1.50 +IHE C01 N06 C05 108.598 1.50 +IHE C01 N06 C16 111.163 2.70 +IHE C05 N06 C16 111.163 2.70 +IHE N03 C15 H151 109.514 1.50 +IHE N03 C15 H152 109.514 1.50 +IHE N03 C15 H153 109.514 1.50 +IHE H151 C15 H152 109.444 1.72 +IHE H151 C15 H153 109.444 1.72 +IHE H152 C15 H153 109.444 1.72 +IHE N06 C16 C17 112.264 1.50 +IHE N06 C16 H161 109.572 1.50 +IHE N06 C16 H162 109.572 1.50 +IHE C17 C16 H161 108.414 2.20 +IHE C17 C16 H162 108.414 2.20 +IHE H161 C16 H162 108.296 1.50 +IHE C16 C17 N18 111.567 1.50 +IHE C16 C17 H171 109.462 3.00 +IHE C16 C17 H172 109.462 3.00 +IHE N18 C17 H171 108.839 1.50 +IHE N18 C17 H172 108.839 1.50 +IHE H171 C17 H172 109.018 3.00 +IHE C17 N18 C19 127.579 1.55 +IHE C17 N18 C21 126.545 2.15 +IHE C19 N18 C21 105.876 1.50 +IHE N18 C19 N20 114.059 1.50 +IHE N18 C19 H19 122.698 1.50 +IHE N20 C19 H19 123.236 1.50 +IHE C19 N20 C26 103.623 1.50 +IHE N18 C21 N22 128.617 1.50 +IHE N18 C21 C26 105.963 1.50 +IHE N22 C21 C26 125.421 1.50 +IHE C21 N22 C23 116.040 1.62 +IHE N22 C23 N24 123.943 2.35 +IHE N22 C23 C27 118.029 3.00 +IHE N24 C23 C27 118.029 3.00 +IHE C23 N24 C25 118.087 1.50 +IHE N24 C25 C26 118.592 1.50 +IHE N24 C25 N28 118.274 3.00 +IHE C26 C25 N28 123.134 1.50 +IHE N20 C26 C21 110.488 1.50 +IHE N20 C26 C25 131.596 1.50 +IHE C21 C26 C25 117.916 1.50 +IHE C25 N28 C29 124.983 2.63 +IHE C25 N28 H28 117.696 3.00 +IHE C29 N28 H28 117.320 3.00 +IHE N28 C29 C30 110.857 3.00 +IHE N28 C29 C34 110.857 3.00 +IHE N28 C29 H29 108.403 1.50 +IHE C30 C29 C34 110.455 1.50 +IHE C30 C29 H29 108.398 1.50 +IHE C34 C29 H29 108.398 1.50 +IHE C29 C30 C31 111.079 1.50 +IHE C29 C30 H301 109.322 1.50 +IHE C29 C30 H302 109.322 1.50 +IHE C31 C30 H301 109.465 1.50 +IHE C31 C30 H302 109.465 1.50 +IHE H301 C30 H302 108.064 1.50 +IHE C30 C31 C32 111.327 1.50 +IHE C30 C31 H311 109.346 1.50 +IHE C30 C31 H312 109.346 1.50 +IHE C32 C31 H311 109.360 1.50 +IHE C32 C31 H312 109.360 1.50 +IHE H311 C31 H312 108.037 1.50 +IHE C31 C32 C33 111.147 2.99 +IHE C31 C32 H321 109.360 1.50 +IHE C31 C32 H322 109.360 1.50 +IHE C33 C32 H321 109.360 1.50 +IHE C33 C32 H322 109.360 1.50 +IHE H321 C32 H322 108.037 1.50 +IHE C32 C33 C34 111.327 1.50 +IHE C32 C33 H331 109.360 1.50 +IHE C32 C33 H332 109.360 1.50 +IHE C34 C33 H331 109.346 1.50 +IHE C34 C33 H332 109.346 1.50 +IHE H331 C33 H332 108.037 1.50 +IHE C29 C34 C33 111.079 1.50 +IHE C29 C34 H341 109.322 1.50 +IHE C29 C34 H342 109.322 1.50 +IHE C33 C34 H341 109.465 1.50 +IHE C33 C34 H342 109.465 1.50 +IHE H341 C34 H342 108.064 1.50 +IHE C23 C27 N35 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -270,35 +332,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -IHE sp3_sp3_1 N06 C01 C04 N03 60.000 10.0 3 -IHE sp3_sp3_83 C04 C01 N06 C16 -60.000 10.0 3 -IHE const_sp2_sp2_5 N18 C19 N20 C26 0.000 5.0 2 -IHE const_sp2_sp2_7 C21 C26 N20 C19 0.000 5.0 2 -IHE const_14 N18 C21 N22 C23 180.000 10.0 2 -IHE const_sp2_sp2_9 N18 C21 C26 N20 0.000 5.0 2 -IHE const_16 C27 C23 N22 C21 180.000 10.0 2 -IHE const_18 C27 C23 N24 C25 180.000 10.0 2 -IHE other_tor_1 N35 C27 C23 N22 90.000 10.0 1 -IHE const_20 N28 C25 N24 C23 180.000 10.0 2 -IHE const_24 N28 C25 C26 N20 0.000 10.0 2 -IHE sp2_sp2_3 N24 C25 N28 C29 0.000 5.0 2 -IHE sp2_sp3_8 C25 N28 C29 C30 120.000 10.0 6 -IHE sp3_sp3_43 N28 C29 C30 C31 180.000 10.0 3 -IHE sp3_sp3_112 N28 C29 C34 C33 60.000 10.0 3 -IHE sp3_sp3_17 C05 C02 N03 C15 180.000 10.0 3 -IHE sp3_sp3_22 N03 C02 C05 N06 -60.000 10.0 3 -IHE sp3_sp3_46 C29 C30 C31 C32 -60.000 10.0 3 -IHE sp3_sp3_55 C30 C31 C32 C33 60.000 10.0 3 -IHE sp3_sp3_64 C31 C32 C33 C34 -60.000 10.0 3 -IHE sp3_sp3_73 C32 C33 C34 C29 60.000 10.0 3 -IHE sp3_sp3_11 C01 C04 N03 C15 60.000 10.0 3 -IHE sp3_sp3_89 H151 C15 N03 C02 -60.000 10.0 3 -IHE sp3_sp3_32 C02 C05 N06 C16 180.000 10.0 3 -IHE sp3_sp3_95 C17 C16 N06 C01 -60.000 10.0 3 -IHE sp3_sp3_100 N06 C16 C17 N18 180.000 10.0 3 -IHE sp2_sp3_2 C19 N18 C17 C16 -90.000 10.0 6 -IHE const_sp2_sp2_2 N20 C19 N18 C17 180.000 5.0 2 -IHE const_28 N22 C21 N18 C17 0.000 10.0 2 +IHE sp3_sp3_1 N06 C01 C04 N03 60.000 10.0 3 +IHE sp3_sp3_2 C04 C01 N06 C16 -60.000 10.0 3 +IHE const_0 N18 C19 N20 C26 0.000 0.0 1 +IHE const_1 C21 C26 N20 C19 0.000 0.0 1 +IHE const_2 N18 C21 N22 C23 180.000 0.0 1 +IHE const_3 N18 C21 C26 N20 0.000 0.0 1 +IHE const_4 C27 C23 N22 C21 180.000 0.0 1 +IHE const_5 C27 C23 N24 C25 180.000 0.0 1 +IHE const_6 N28 C25 N24 C23 180.000 0.0 1 +IHE const_7 N28 C25 C26 N20 0.000 0.0 1 +IHE sp2_sp2_1 N24 C25 N28 C29 0.000 5.0 2 +IHE sp2_sp3_1 C25 N28 C29 C30 120.000 20.0 6 +IHE sp3_sp3_3 N28 C29 C30 C31 180.000 10.0 3 +IHE sp3_sp3_4 N28 C29 C34 C33 60.000 10.0 3 +IHE sp3_sp3_5 C05 C02 N03 C15 180.000 10.0 3 +IHE sp3_sp3_6 N03 C02 C05 N06 -60.000 10.0 3 +IHE sp3_sp3_7 C29 C30 C31 C32 -60.000 10.0 3 +IHE sp3_sp3_8 C30 C31 C32 C33 60.000 10.0 3 +IHE sp3_sp3_9 C31 C32 C33 C34 -60.000 10.0 3 +IHE sp3_sp3_10 C32 C33 C34 C29 60.000 10.0 3 +IHE sp3_sp3_11 C01 C04 N03 C15 60.000 10.0 3 +IHE sp3_sp3_12 H151 C15 N03 C02 -60.000 10.0 3 +IHE sp3_sp3_13 C02 C05 N06 C16 180.000 10.0 3 +IHE sp3_sp3_14 C17 C16 N06 C01 -60.000 10.0 3 +IHE sp3_sp3_15 N06 C16 C17 N18 180.000 10.0 3 +IHE sp2_sp3_2 C19 N18 C17 C16 -90.000 20.0 6 +IHE const_8 N20 C19 N18 C17 180.000 0.0 1 +IHE const_9 N22 C21 N18 C17 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -307,50 +369,88 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -IHE chir_1 N03 C02 C04 C15 both -IHE chir_2 N06 C16 C01 C05 both -IHE chir_3 C29 N28 C30 C34 both +IHE chir_1 N03 C02 C04 C15 both +IHE chir_2 N06 C16 C01 C05 both +IHE chir_3 C29 N28 C30 C34 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -IHE plan-1 C17 0.020 -IHE plan-1 C19 0.020 -IHE plan-1 C21 0.020 -IHE plan-1 C23 0.020 -IHE plan-1 C25 0.020 -IHE plan-1 C26 0.020 -IHE plan-1 C27 0.020 -IHE plan-1 H19 0.020 -IHE plan-1 N18 0.020 -IHE plan-1 N20 0.020 -IHE plan-1 N22 0.020 -IHE plan-1 N24 0.020 -IHE plan-1 N28 0.020 -IHE plan-2 C25 0.020 -IHE plan-2 C29 0.020 -IHE plan-2 H28 0.020 -IHE plan-2 N28 0.020 +IHE plan-1 C17 0.020 +IHE plan-1 C19 0.020 +IHE plan-1 C21 0.020 +IHE plan-1 C25 0.020 +IHE plan-1 C26 0.020 +IHE plan-1 H19 0.020 +IHE plan-1 N18 0.020 +IHE plan-1 N20 0.020 +IHE plan-1 N22 0.020 +IHE plan-2 C21 0.020 +IHE plan-2 C23 0.020 +IHE plan-2 C25 0.020 +IHE plan-2 C26 0.020 +IHE plan-2 C27 0.020 +IHE plan-2 N18 0.020 +IHE plan-2 N20 0.020 +IHE plan-2 N22 0.020 +IHE plan-2 N24 0.020 +IHE plan-2 N28 0.020 +IHE plan-3 C25 0.020 +IHE plan-3 C29 0.020 +IHE plan-3 H28 0.020 +IHE plan-3 N28 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +IHE ring-1 C01 NO +IHE ring-1 C02 NO +IHE ring-1 N03 NO +IHE ring-1 C04 NO +IHE ring-1 C05 NO +IHE ring-1 N06 NO +IHE ring-2 N18 YES +IHE ring-2 C19 YES +IHE ring-2 N20 YES +IHE ring-2 C21 YES +IHE ring-2 C26 YES +IHE ring-3 C21 YES +IHE ring-3 N22 YES +IHE ring-3 C23 YES +IHE ring-3 N24 YES +IHE ring-3 C25 YES +IHE ring-3 C26 YES +IHE ring-4 C29 NO +IHE ring-4 C30 NO +IHE ring-4 C31 NO +IHE ring-4 C32 NO +IHE ring-4 C33 NO +IHE ring-4 C34 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -IHE SMILES ACDLabs 10.04 N#Cc2nc1n(cnc1c(n2)NC3CCCCC3)CCN4CCN(CC4)C -IHE SMILES_CANONICAL CACTVS 3.341 CN1CCN(CC1)CCn2cnc3c(NC4CCCCC4)nc(nc23)C#N -IHE SMILES CACTVS 3.341 CN1CCN(CC1)CCn2cnc3c(NC4CCCCC4)nc(nc23)C#N -IHE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN1CCN(CC1)CCn2cnc3c2nc(nc3NC4CCCCC4)C#N -IHE SMILES "OpenEye OEToolkits" 1.5.0 CN1CCN(CC1)CCn2cnc3c2nc(nc3NC4CCCCC4)C#N -IHE InChI InChI 1.03 InChI=1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24) -IHE InChIKey InChI 1.03 OGODDSLNRULSMM-UHFFFAOYSA-N +IHE SMILES ACDLabs 10.04 "N#Cc2nc1n(cnc1c(n2)NC3CCCCC3)CCN4CCN(CC4)C" +IHE SMILES_CANONICAL CACTVS 3.341 "CN1CCN(CC1)CCn2cnc3c(NC4CCCCC4)nc(nc23)C#N" +IHE SMILES CACTVS 3.341 "CN1CCN(CC1)CCn2cnc3c(NC4CCCCC4)nc(nc23)C#N" +IHE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1CCN(CC1)CCn2cnc3c2nc(nc3NC4CCCCC4)C#N" +IHE SMILES "OpenEye OEToolkits" 1.5.0 "CN1CCN(CC1)CCn2cnc3c2nc(nc3NC4CCCCC4)C#N" +IHE InChI InChI 1.03 "InChI=1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)" +IHE InChIKey InChI 1.03 OGODDSLNRULSMM-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -IHE acedrg 243 "dictionary generator" -IHE acedrg_database 11 "data source" -IHE rdkit 2017.03.2 "Chemoinformatics tool" -IHE refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IHE acedrg 326 "dictionary generator" +IHE acedrg_database 12 "data source" +IHE rdkit 2023.03.3 "Chemoinformatics tool" +IHE servalcat 0.4.120 'optimization tool' diff --git a/i/IHI.cif b/i/IHI.cif index cd35c6818..790af0e29 100644 --- a/i/IHI.cif +++ b/i/IHI.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,145 +7,208 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -IHI IHI 9-CYCLOPENTYL-6-[2-(3-IMIDAZOL-1-YL-PROPOXY)-PHENYLAMINO]-9H-PURINE-2-CARBONITRILE NON-POLYMER 56 32 . -# +IHI IHI "9-CYCLOPENTYL-6-[2-(3-IMIDAZOL-1-YL-PROPOXY)-PHENYLAMINO]-9H-PURINE-2-CARBONITRILE" NON-POLYMER 56 32 . + data_comp_IHI -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -IHI C01 C CR15 0 6.319 -6.149 -2.900 -IHI N02 N NRD5 0 6.611 -4.988 -2.356 -IHI C03 C CR56 0 7.821 -4.629 -2.939 -IHI C04 C CR56 0 8.223 -5.603 -3.828 -IHI N05 N NT 0 7.255 -6.578 -3.803 -IHI C07 C CR6 0 8.669 -3.511 -2.795 -IHI N08 N NRD6 0 9.353 -5.557 -4.558 -IHI N09 N NRD6 0 9.810 -3.464 -3.530 -IHI C10 C CR6 0 10.110 -4.468 -4.372 -IHI N11 N NH1 0 8.335 -2.510 -1.932 -IHI C12 C CH1 0 7.243 -7.831 -4.592 -IHI C13 C CH2 0 7.203 -7.603 -6.112 -IHI C14 C CH2 0 8.150 -8.621 -6.708 -IHI C15 C CH2 0 9.224 -8.761 -5.675 -IHI C16 C CH2 0 8.478 -8.719 -4.358 -IHI N27 N NSP 0 12.281 -4.255 -5.767 -IHI C32 C CR6 0 8.890 -1.218 -1.802 -IHI C33 C CR16 0 8.867 -0.331 -2.884 -IHI C34 C CR16 0 9.416 0.938 -2.751 -IHI C35 C CR16 0 9.985 1.323 -1.554 -IHI C36 C CR16 0 10.017 0.452 -0.474 -IHI C37 C CR6 0 9.469 -0.827 -0.585 -IHI O38 O O2 0 9.459 -1.745 0.429 -IHI C39 C CH2 0 8.884 -1.374 1.688 -IHI C26 C CSP 0 11.332 -4.365 -5.126 -IHI C40 C CH2 0 8.806 -2.607 2.561 -IHI C41 C CH2 0 8.775 -2.267 4.039 -IHI N51 N NR5 0 8.304 -3.375 4.871 -IHI C52 C CR15 0 7.288 -3.346 5.758 -IHI N53 N NRD5 0 7.112 -4.505 6.350 -IHI C54 C CR15 0 8.070 -5.321 5.810 -IHI C55 C CR15 0 8.808 -4.646 4.904 -IHI H01 H H 0 5.549 -6.633 -2.692 -IHI H11 H H 0 7.682 -2.698 -1.371 -IHI H12 H H 0 6.438 -8.340 -4.330 -IHI H131 H H 0 6.296 -7.737 -6.458 -IHI H132 H H 0 7.491 -6.695 -6.340 -IHI H141 H H 0 8.520 -8.304 -7.555 -IHI H142 H H 0 7.698 -9.475 -6.859 -IHI H151 H H 0 9.866 -8.027 -5.739 -IHI H152 H H 0 9.700 -9.609 -5.782 -IHI H161 H H 0 8.207 -9.622 -4.091 -IHI H162 H H 0 9.049 -8.347 -3.653 -IHI H33 H H 0 8.476 -0.600 -3.698 -IHI H34 H H 0 9.399 1.536 -3.481 -IHI H35 H H 0 10.357 2.185 -1.467 -IHI H36 H H 0 10.407 0.726 0.339 -IHI H391 H H 0 7.989 -1.003 1.550 -IHI H392 H H 0 9.438 -0.691 2.118 -IHI H401 H H 0 9.585 -3.184 2.379 -IHI H402 H H 0 7.994 -3.116 2.328 -IHI H411 H H 0 8.190 -1.495 4.175 -IHI H412 H H 0 9.675 -2.014 4.325 -IHI H52 H H 0 6.768 -2.580 5.928 -IHI H54 H H 0 8.191 -6.224 6.044 -IHI H55 H H 0 9.525 -4.976 4.395 +IHI C01 C01 C CR15 0 6.411 -6.144 -2.824 +IHI N02 N02 N N20 0 6.788 -5.005 -2.282 +IHI C03 C03 C CR56 0 7.882 -4.627 -3.046 +IHI C04 C04 C CR56 0 8.127 -5.553 -4.041 +IHI N05 N05 N NH0 0 7.171 -6.535 -3.901 +IHI C07 C07 C CR6 0 8.722 -3.497 -2.991 +IHI N08 N08 N N20 0 9.119 -5.445 -4.933 +IHI N09 N09 N N20 0 9.736 -3.416 -3.877 +IHI C10 C10 C CR6 0 9.884 -4.366 -4.809 +IHI N11 N11 N NH1 0 8.556 -2.558 -2.013 +IHI C12 C12 C CH1 0 7.010 -7.763 -4.702 +IHI C13 C13 C CH2 0 6.871 -7.530 -6.220 +IHI C14 C14 C CH2 0 7.888 -8.445 -6.890 +IHI C15 C15 C CH2 0 8.918 -8.745 -5.859 +IHI C16 C16 C CH2 0 8.173 -8.758 -4.537 +IHI N27 N27 N NSP 0 11.819 -4.088 -6.490 +IHI C32 C32 C CR6 0 9.011 -1.218 -1.851 +IHI C33 C33 C CR16 0 9.514 -0.441 -2.909 +IHI C34 C34 C CR16 0 9.947 0.855 -2.686 +IHI C35 C35 C CR16 0 9.914 1.382 -1.423 +IHI C36 C36 C CR16 0 9.442 0.637 -0.362 +IHI C37 C37 C CR6 0 8.991 -0.668 -0.558 +IHI O38 O38 O O 0 8.498 -1.535 0.395 +IHI C39 C39 C CH2 0 8.310 -1.286 1.808 +IHI C26 C26 C CSP 0 10.965 -4.211 -5.747 +IHI C40 C40 C CH2 0 8.469 -2.596 2.550 +IHI C41 C41 C CH2 0 8.744 -2.360 4.021 +IHI N51 N51 N NH0 0 8.326 -3.460 4.874 +IHI C52 C52 C CR15 0 7.134 -3.588 5.486 +IHI N53 N53 N N20 0 7.075 -4.698 6.191 +IHI C54 C54 C CR15 0 8.290 -5.308 6.026 +IHI C55 C55 C CR15 0 9.073 -4.560 5.221 +IHI H01 H01 H H 0 5.687 -6.644 -2.509 +IHI H11 H11 H H 0 8.058 -2.849 -1.338 +IHI H12 H12 H H 0 6.184 -8.210 -4.390 +IHI H131 H131 H H 0 7.048 -6.594 -6.447 +IHI H132 H132 H H 0 5.964 -7.749 -6.519 +IHI H141 H141 H H 0 8.296 -8.000 -7.662 +IHI H142 H142 H H 0 7.460 -9.271 -7.198 +IHI H151 H151 H H 0 9.616 -8.056 -5.857 +IHI H152 H152 H H 0 9.336 -9.615 -6.030 +IHI H161 H161 H H 0 7.833 -9.655 -4.339 +IHI H162 H162 H H 0 8.762 -8.484 -3.803 +IHI H33 H33 H H 0 9.528 -0.796 -3.780 +IHI H34 H34 H H 0 10.270 1.371 -3.406 +IHI H35 H35 H H 0 10.215 2.264 -1.274 +IHI H36 H36 H H 0 9.427 1.018 0.499 +IHI H391 H391 H H 0 7.412 -0.919 1.966 +IHI H392 H392 H H 0 8.973 -0.633 2.127 +IHI H401 H401 H H 0 9.210 -3.104 2.157 +IHI H402 H402 H H 0 7.650 -3.127 2.451 +IHI H411 H411 H H 0 8.284 -1.547 4.315 +IHI H412 H412 H H 0 9.705 -2.216 4.141 +IHI H52 H52 H H 0 6.433 -2.964 5.414 +IHI H54 H54 H H 0 8.536 -6.125 6.418 +IHI H55 H55 H H 0 9.956 -4.748 4.944 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +IHI C01 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>} +IHI N02 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +IHI C03 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +IHI C04 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<2>,1|N<2>,1|N<3>,2|C<4>,2|H<1>} +IHI N05 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[5]C[5]2H){2|C<3>,2|C<4>,4|H<1>} +IHI C07 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NC[6a]H){1|C<2>,1|C<3>,1|N<2>,1|N<3>} +IHI N08 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]C){1|C<4>,1|N<2>,2|C<3>} +IHI N09 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]C){1|C<3>,1|N<2>} +IHI C10 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(CN){1|C<3>,2|N<3>} +IHI N11 N(C[6a]C[5a,6a]N[6a])(C[6a]C[6a]2)(H) +IHI C12 C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HH)2(H){1|C<3>,2|N<2>,5|H<1>} +IHI C13 C[5](C[5]N[5a]C[5]H)(C[5]C[5]HH)(H)2{2|C<3>,4|H<1>} +IHI C14 C[5](C[5]C[5]HH)2(H)2{1|N<3>,3|H<1>} +IHI C15 C[5](C[5]C[5]HH)2(H)2{1|N<3>,3|H<1>} +IHI C16 C[5](C[5]N[5a]C[5]H)(C[5]C[5]HH)(H)2{2|C<3>,4|H<1>} +IHI N27 N(CC[6a]) +IHI C32 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NC[6a]H){1|C<3>,2|H<1>} +IHI C33 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +IHI C34 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +IHI C35 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +IHI C36 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +IHI C37 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(OC){1|C<3>,2|H<1>} +IHI O38 O(C[6a]C[6a]2)(CCHH) +IHI C39 C(OC[6a])(CCHH)(H)2 +IHI C26 C(C[6a]N[6a]2)(N) +IHI C40 C(CN[5a]HH)(CHHO)(H)2 +IHI C41 C(N[5a]C[5a]2)(CCHH)(H)2 +IHI N51 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH){1|H<1>} +IHI C52 C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>} +IHI N53 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>} +IHI C54 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +IHI C55 C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>} +IHI H01 H(C[5a]N[5a]2) +IHI H11 H(NC[6a]2) +IHI H12 H(C[5]N[5a]C[5]2) +IHI H131 H(C[5]C[5]2H) +IHI H132 H(C[5]C[5]2H) +IHI H141 H(C[5]C[5]2H) +IHI H142 H(C[5]C[5]2H) +IHI H151 H(C[5]C[5]2H) +IHI H152 H(C[5]C[5]2H) +IHI H161 H(C[5]C[5]2H) +IHI H162 H(C[5]C[5]2H) +IHI H33 H(C[6a]C[6a]2) +IHI H34 H(C[6a]C[6a]2) +IHI H35 H(C[6a]C[6a]2) +IHI H36 H(C[6a]C[6a]2) +IHI H391 H(CCHO) +IHI H392 H(CCHO) +IHI H401 H(CCCH) +IHI H402 H(CCCH) +IHI H411 H(CN[5a]CH) +IHI H412 H(CN[5a]CH) +IHI H52 H(C[5a]N[5a]2) +IHI H54 H(C[5a]C[5a]N[5a]) +IHI H55 H(C[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -IHI C01 N02 DOUBLE y 1.311 0.0100 1.311 0.0100 -IHI C01 N05 SINGLE y 1.368 0.0147 1.368 0.0147 -IHI N02 C03 SINGLE y 1.388 0.0100 1.388 0.0100 -IHI C03 C04 DOUBLE y 1.383 0.0100 1.383 0.0100 -IHI C03 C07 SINGLE y 1.407 0.0100 1.407 0.0100 -IHI C04 N05 SINGLE y 1.384 0.0181 1.384 0.0181 -IHI C04 N08 SINGLE y 1.344 0.0127 1.344 0.0127 -IHI N05 C12 SINGLE n 1.478 0.0121 1.478 0.0121 -IHI C07 N09 DOUBLE y 1.341 0.0148 1.341 0.0148 -IHI C07 N11 SINGLE n 1.360 0.0100 1.360 0.0100 -IHI N08 C10 DOUBLE y 1.331 0.0124 1.331 0.0124 -IHI N09 C10 SINGLE y 1.331 0.0124 1.331 0.0124 -IHI C10 C26 SINGLE n 1.440 0.0102 1.440 0.0102 -IHI N11 C32 SINGLE n 1.411 0.0104 1.411 0.0104 -IHI C12 C13 SINGLE n 1.534 0.0100 1.534 0.0100 -IHI C12 C16 SINGLE n 1.534 0.0100 1.534 0.0100 -IHI C13 C14 SINGLE n 1.519 0.0200 1.519 0.0200 -IHI C14 C15 SINGLE n 1.512 0.0200 1.512 0.0200 -IHI C15 C16 SINGLE n 1.519 0.0200 1.519 0.0200 -IHI N27 C26 TRIPLE n 1.149 0.0200 1.149 0.0200 -IHI C32 C33 DOUBLE y 1.395 0.0130 1.395 0.0130 -IHI C32 C37 SINGLE y 1.398 0.0100 1.398 0.0100 -IHI C33 C34 SINGLE y 1.387 0.0100 1.387 0.0100 -IHI C34 C35 DOUBLE y 1.376 0.0124 1.376 0.0124 -IHI C35 C36 SINGLE y 1.383 0.0100 1.383 0.0100 -IHI C36 C37 DOUBLE y 1.391 0.0100 1.391 0.0100 -IHI C37 O38 SINGLE n 1.367 0.0100 1.367 0.0100 -IHI O38 C39 SINGLE n 1.432 0.0101 1.432 0.0101 -IHI C39 C40 SINGLE n 1.512 0.0100 1.512 0.0100 -IHI C40 C41 SINGLE n 1.516 0.0108 1.516 0.0108 -IHI C41 N51 SINGLE n 1.463 0.0100 1.463 0.0100 -IHI N51 C52 SINGLE y 1.349 0.0138 1.349 0.0138 -IHI N51 C55 SINGLE y 1.368 0.0140 1.368 0.0140 -IHI C52 N53 DOUBLE y 1.314 0.0111 1.314 0.0111 -IHI N53 C54 SINGLE y 1.369 0.0102 1.369 0.0102 -IHI C54 C55 DOUBLE y 1.349 0.0100 1.349 0.0100 -IHI C01 H01 SINGLE n 1.082 0.0130 0.933 0.0103 -IHI N11 H11 SINGLE n 1.016 0.0100 0.879 0.0200 -IHI C12 H12 SINGLE n 1.089 0.0100 0.988 0.0121 -IHI C13 H131 SINGLE n 1.089 0.0100 0.980 0.0100 -IHI C13 H132 SINGLE n 1.089 0.0100 0.980 0.0100 -IHI C14 H141 SINGLE n 1.089 0.0100 0.978 0.0100 -IHI C14 H142 SINGLE n 1.089 0.0100 0.978 0.0100 -IHI C15 H151 SINGLE n 1.089 0.0100 0.978 0.0100 -IHI C15 H152 SINGLE n 1.089 0.0100 0.978 0.0100 -IHI C16 H161 SINGLE n 1.089 0.0100 0.980 0.0100 -IHI C16 H162 SINGLE n 1.089 0.0100 0.980 0.0100 -IHI C33 H33 SINGLE n 1.082 0.0130 0.942 0.0170 -IHI C34 H34 SINGLE n 1.082 0.0130 0.943 0.0172 -IHI C35 H35 SINGLE n 1.082 0.0130 0.943 0.0183 -IHI C36 H36 SINGLE n 1.082 0.0130 0.942 0.0151 -IHI C39 H391 SINGLE n 1.089 0.0100 0.979 0.0131 -IHI C39 H392 SINGLE n 1.089 0.0100 0.979 0.0131 -IHI C40 H401 SINGLE n 1.089 0.0100 0.986 0.0100 -IHI C40 H402 SINGLE n 1.089 0.0100 0.986 0.0100 -IHI C41 H411 SINGLE n 1.089 0.0100 0.978 0.0180 -IHI C41 H412 SINGLE n 1.089 0.0100 0.978 0.0180 -IHI C52 H52 SINGLE n 1.082 0.0130 0.942 0.0181 -IHI C54 H54 SINGLE n 1.082 0.0130 0.941 0.0200 -IHI C55 H55 SINGLE n 1.082 0.0130 0.939 0.0102 +IHI C01 N02 DOUBLE y 1.317 0.0100 1.317 0.0100 +IHI C01 N05 SINGLE y 1.374 0.0100 1.374 0.0100 +IHI N02 C03 SINGLE y 1.388 0.0100 1.388 0.0100 +IHI C03 C04 DOUBLE y 1.383 0.0118 1.383 0.0118 +IHI C03 C07 SINGLE y 1.407 0.0100 1.407 0.0100 +IHI C04 N05 SINGLE y 1.372 0.0100 1.372 0.0100 +IHI C04 N08 SINGLE y 1.342 0.0141 1.342 0.0141 +IHI N05 C12 SINGLE n 1.467 0.0100 1.467 0.0100 +IHI C07 N09 DOUBLE y 1.343 0.0144 1.343 0.0144 +IHI C07 N11 SINGLE n 1.359 0.0100 1.359 0.0100 +IHI N08 C10 DOUBLE y 1.332 0.0200 1.332 0.0200 +IHI N09 C10 SINGLE y 1.332 0.0200 1.332 0.0200 +IHI C10 C26 SINGLE n 1.440 0.0116 1.440 0.0116 +IHI N11 C32 SINGLE n 1.401 0.0179 1.401 0.0179 +IHI C12 C13 SINGLE n 1.533 0.0130 1.533 0.0130 +IHI C12 C16 SINGLE n 1.533 0.0130 1.533 0.0130 +IHI C13 C14 SINGLE n 1.521 0.0200 1.521 0.0200 +IHI C14 C15 SINGLE n 1.494 0.0200 1.494 0.0200 +IHI C15 C16 SINGLE n 1.521 0.0200 1.521 0.0200 +IHI N27 C26 TRIPLE n 1.139 0.0152 1.139 0.0152 +IHI C32 C33 DOUBLE y 1.402 0.0130 1.402 0.0130 +IHI C32 C37 SINGLE y 1.401 0.0100 1.401 0.0100 +IHI C33 C34 SINGLE y 1.387 0.0103 1.387 0.0103 +IHI C34 C35 DOUBLE y 1.376 0.0151 1.376 0.0151 +IHI C35 C36 SINGLE y 1.381 0.0110 1.381 0.0110 +IHI C36 C37 DOUBLE y 1.387 0.0100 1.387 0.0100 +IHI C37 O38 SINGLE n 1.367 0.0123 1.367 0.0123 +IHI O38 C39 SINGLE n 1.439 0.0123 1.439 0.0123 +IHI C39 C40 SINGLE n 1.510 0.0100 1.510 0.0100 +IHI C40 C41 SINGLE n 1.510 0.0100 1.510 0.0100 +IHI C41 N51 SINGLE n 1.453 0.0100 1.453 0.0100 +IHI N51 C52 SINGLE y 1.345 0.0100 1.345 0.0100 +IHI N51 C55 SINGLE y 1.375 0.0100 1.375 0.0100 +IHI C52 N53 DOUBLE y 1.316 0.0199 1.316 0.0199 +IHI N53 C54 SINGLE y 1.369 0.0200 1.369 0.0200 +IHI C54 C55 DOUBLE y 1.349 0.0100 1.349 0.0100 +IHI C01 H01 SINGLE n 1.085 0.0150 0.934 0.0116 +IHI N11 H11 SINGLE n 1.013 0.0120 0.885 0.0200 +IHI C12 H12 SINGLE n 1.092 0.0100 0.990 0.0125 +IHI C13 H131 SINGLE n 1.092 0.0100 0.980 0.0100 +IHI C13 H132 SINGLE n 1.092 0.0100 0.980 0.0100 +IHI C14 H141 SINGLE n 1.092 0.0100 0.980 0.0101 +IHI C14 H142 SINGLE n 1.092 0.0100 0.980 0.0101 +IHI C15 H151 SINGLE n 1.092 0.0100 0.980 0.0101 +IHI C15 H152 SINGLE n 1.092 0.0100 0.980 0.0101 +IHI C16 H161 SINGLE n 1.092 0.0100 0.980 0.0100 +IHI C16 H162 SINGLE n 1.092 0.0100 0.980 0.0100 +IHI C33 H33 SINGLE n 1.085 0.0150 0.942 0.0165 +IHI C34 H34 SINGLE n 1.085 0.0150 0.943 0.0182 +IHI C35 H35 SINGLE n 1.085 0.0150 0.944 0.0200 +IHI C36 H36 SINGLE n 1.085 0.0150 0.942 0.0153 +IHI C39 H391 SINGLE n 1.092 0.0100 0.983 0.0200 +IHI C39 H392 SINGLE n 1.092 0.0100 0.983 0.0200 +IHI C40 H401 SINGLE n 1.092 0.0100 0.981 0.0102 +IHI C40 H402 SINGLE n 1.092 0.0100 0.981 0.0102 +IHI C41 H411 SINGLE n 1.092 0.0100 0.979 0.0105 +IHI C41 H412 SINGLE n 1.092 0.0100 0.979 0.0105 +IHI C52 H52 SINGLE n 1.085 0.0150 0.941 0.0184 +IHI C54 H54 SINGLE n 1.085 0.0150 0.939 0.0195 +IHI C55 H55 SINGLE n 1.085 0.0150 0.944 0.0160 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -154,111 +216,112 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -IHI N02 C01 N05 113.450 1.50 -IHI N02 C01 H01 123.311 1.50 -IHI N05 C01 H01 123.238 1.68 -IHI C01 N02 C03 103.927 1.50 -IHI N02 C03 C04 110.348 1.50 -IHI N02 C03 C07 131.887 1.50 -IHI C04 C03 C07 117.766 1.50 -IHI C03 C04 N05 108.199 1.69 -IHI C03 C04 N08 125.410 1.50 -IHI N05 C04 N08 126.391 1.56 -IHI C01 N05 C04 107.594 1.50 -IHI C01 N05 C12 126.078 2.46 -IHI C04 N05 C12 125.158 1.54 -IHI C03 C07 N09 118.579 1.50 -IHI C03 C07 N11 119.787 1.50 -IHI N09 C07 N11 121.633 1.50 -IHI C04 N08 C10 115.968 1.50 -IHI C07 N09 C10 118.281 1.50 -IHI N08 C10 N09 123.996 1.50 -IHI N08 C10 C26 118.002 1.50 -IHI N09 C10 C26 118.002 1.50 -IHI C07 N11 C32 129.061 1.50 -IHI C07 N11 H11 115.101 1.50 -IHI C32 N11 H11 115.837 2.39 -IHI N05 C12 C13 113.752 2.20 -IHI N05 C12 C16 113.752 2.20 -IHI N05 C12 H12 108.756 1.83 -IHI C13 C12 C16 102.534 1.50 -IHI C13 C12 H12 109.222 1.50 -IHI C16 C12 H12 109.222 1.50 -IHI C12 C13 C14 104.854 1.66 -IHI C12 C13 H131 111.118 1.50 -IHI C12 C13 H132 111.118 1.50 -IHI C14 C13 H131 110.839 1.50 -IHI C14 C13 H132 110.839 1.50 -IHI H131 C13 H132 108.877 1.50 -IHI C13 C14 C15 105.475 1.91 -IHI C13 C14 H141 110.839 1.50 -IHI C13 C14 H142 110.839 1.50 -IHI C15 C14 H141 110.679 1.50 -IHI C15 C14 H142 110.679 1.50 -IHI H141 C14 H142 108.634 1.62 -IHI C14 C15 C16 105.475 1.91 -IHI C14 C15 H151 110.679 1.50 -IHI C14 C15 H152 110.679 1.50 -IHI C16 C15 H151 110.839 1.50 -IHI C16 C15 H152 110.839 1.50 -IHI H151 C15 H152 108.634 1.62 -IHI C12 C16 C15 104.854 1.66 -IHI C12 C16 H161 111.118 1.50 -IHI C12 C16 H162 111.118 1.50 -IHI C15 C16 H161 110.839 1.50 -IHI C15 C16 H162 110.839 1.50 -IHI H161 C16 H162 108.877 1.50 -IHI N11 C32 C33 121.190 2.70 -IHI N11 C32 C37 118.410 3.00 -IHI C33 C32 C37 120.401 1.59 -IHI C32 C33 C34 120.251 1.50 -IHI C32 C33 H33 119.410 1.50 -IHI C34 C33 H33 120.339 1.50 -IHI C33 C34 C35 120.310 1.50 -IHI C33 C34 H34 119.704 1.50 -IHI C35 C34 H34 119.986 1.50 -IHI C34 C35 C36 120.485 1.50 -IHI C34 C35 H35 119.942 1.50 -IHI C36 C35 H35 119.573 1.50 -IHI C35 C36 C37 119.626 1.50 -IHI C35 C36 H36 120.254 1.50 -IHI C37 C36 H36 120.120 1.50 -IHI C32 C37 C36 118.928 1.50 -IHI C32 C37 O38 116.651 2.40 -IHI C36 C37 O38 124.421 1.60 -IHI C37 O38 C39 118.361 1.50 -IHI O38 C39 C40 108.230 2.17 -IHI O38 C39 H391 109.943 1.50 -IHI O38 C39 H392 109.943 1.50 -IHI C40 C39 H391 110.254 1.50 -IHI C40 C39 H392 110.254 1.50 -IHI H391 C39 H392 108.474 1.50 -IHI C10 C26 N27 177.968 1.50 -IHI C39 C40 C41 112.546 1.50 -IHI C39 C40 H401 109.375 1.50 -IHI C39 C40 H402 109.375 1.50 -IHI C41 C40 H401 109.465 1.50 -IHI C41 C40 H402 109.465 1.50 -IHI H401 C40 H402 108.010 1.50 -IHI C40 C41 N51 113.000 1.50 -IHI C40 C41 H411 108.990 1.50 -IHI C40 C41 H412 108.990 1.50 -IHI N51 C41 H411 109.029 1.50 -IHI N51 C41 H412 109.029 1.50 -IHI H411 C41 H412 107.740 1.50 -IHI C41 N51 C52 126.899 1.50 -IHI C41 N51 C55 126.749 1.50 -IHI C52 N51 C55 106.358 1.50 -IHI N51 C52 N53 112.368 1.50 -IHI N51 C52 H52 123.485 1.50 -IHI N53 C52 H52 124.147 1.50 -IHI C52 N53 C54 104.731 1.50 -IHI N53 C54 C55 110.383 1.50 -IHI N53 C54 H54 124.365 1.50 -IHI C55 C54 H54 125.252 1.50 -IHI N51 C55 C54 106.159 1.50 -IHI N51 C55 H55 126.476 1.50 -IHI C54 C55 H55 127.365 1.85 +IHI N02 C01 N05 114.012 1.50 +IHI N02 C01 H01 123.196 1.50 +IHI N05 C01 H01 122.791 1.50 +IHI C01 N02 C03 103.877 1.50 +IHI N02 C03 C04 110.617 1.50 +IHI N02 C03 C07 131.467 1.50 +IHI C04 C03 C07 117.916 1.50 +IHI C03 C04 N05 105.795 1.50 +IHI C03 C04 N08 125.421 1.50 +IHI N05 C04 N08 128.785 1.80 +IHI C01 N05 C04 105.699 1.50 +IHI C01 N05 C12 128.178 1.50 +IHI C04 N05 C12 126.123 1.50 +IHI C03 C07 N09 118.592 1.50 +IHI C03 C07 N11 120.339 1.50 +IHI N09 C07 N11 121.068 3.00 +IHI C04 N08 C10 116.040 1.62 +IHI C07 N09 C10 118.087 1.50 +IHI N08 C10 N09 123.943 2.35 +IHI N08 C10 C26 118.029 3.00 +IHI N09 C10 C26 118.029 3.00 +IHI C07 N11 C32 128.974 3.00 +IHI C07 N11 H11 114.900 3.00 +IHI C32 N11 H11 116.126 3.00 +IHI N05 C12 C13 113.591 1.50 +IHI N05 C12 C16 113.591 1.50 +IHI N05 C12 H12 108.422 1.50 +IHI C13 C12 C16 103.356 2.73 +IHI C13 C12 H12 108.992 1.50 +IHI C16 C12 H12 108.992 1.50 +IHI C12 C13 C14 104.311 3.00 +IHI C12 C13 H131 111.104 1.50 +IHI C12 C13 H132 111.104 1.50 +IHI C14 C13 H131 111.205 1.50 +IHI C14 C13 H132 111.205 1.50 +IHI H131 C13 H132 108.753 1.50 +IHI C13 C14 C15 105.779 3.00 +IHI C13 C14 H141 110.666 1.50 +IHI C13 C14 H142 110.666 1.50 +IHI C15 C14 H141 110.565 1.50 +IHI C15 C14 H142 110.565 1.50 +IHI H141 C14 H142 108.604 1.88 +IHI C14 C15 C16 105.779 3.00 +IHI C14 C15 H151 110.565 1.50 +IHI C14 C15 H152 110.565 1.50 +IHI C16 C15 H151 110.666 1.50 +IHI C16 C15 H152 110.666 1.50 +IHI H151 C15 H152 108.604 1.88 +IHI C12 C16 C15 104.311 3.00 +IHI C12 C16 H161 111.104 1.50 +IHI C12 C16 H162 111.104 1.50 +IHI C15 C16 H161 111.205 1.50 +IHI C15 C16 H162 111.205 1.50 +IHI H161 C16 H162 108.753 1.50 +IHI N11 C32 C33 121.634 3.00 +IHI N11 C32 C37 118.230 3.00 +IHI C33 C32 C37 120.136 2.95 +IHI C32 C33 C34 120.269 1.50 +IHI C32 C33 H33 119.451 1.50 +IHI C34 C33 H33 120.280 1.50 +IHI C33 C34 C35 120.299 1.50 +IHI C33 C34 H34 119.697 1.50 +IHI C35 C34 H34 120.000 1.50 +IHI C34 C35 C36 120.456 1.50 +IHI C34 C35 H35 119.967 1.50 +IHI C36 C35 H35 119.577 1.50 +IHI C35 C36 C37 119.526 1.50 +IHI C35 C36 H36 120.306 1.50 +IHI C37 C36 H36 120.168 1.50 +IHI C32 C37 C36 119.318 1.50 +IHI C32 C37 O38 116.372 3.00 +IHI C36 C37 O38 124.311 2.28 +IHI C37 O38 C39 117.706 3.00 +IHI O38 C39 C40 107.492 1.50 +IHI O38 C39 H391 109.949 1.50 +IHI O38 C39 H392 109.949 1.50 +IHI C40 C39 H391 109.916 1.50 +IHI C40 C39 H392 109.916 1.50 +IHI H391 C39 H392 108.429 1.50 +IHI C10 C26 N27 180.000 3.00 +IHI C39 C40 C41 109.660 1.50 +IHI C39 C40 H401 109.454 1.50 +IHI C39 C40 H402 109.454 1.50 +IHI C41 C40 H401 109.581 1.50 +IHI C41 C40 H402 109.581 1.50 +IHI H401 C40 H402 108.068 1.50 +IHI C40 C41 N51 112.755 3.00 +IHI C40 C41 H411 108.903 1.50 +IHI C40 C41 H412 108.903 1.50 +IHI N51 C41 H411 109.029 1.50 +IHI N51 C41 H412 109.029 1.50 +IHI H411 C41 H412 107.821 1.50 +IHI C41 N51 C52 126.607 3.00 +IHI C41 N51 C55 126.394 3.00 +IHI C52 N51 C55 106.999 1.97 +IHI N51 C52 N53 111.127 3.00 +IHI N51 C52 H52 124.295 1.76 +IHI N53 C52 H52 124.578 2.31 +IHI C52 N53 C54 105.419 3.00 +IHI N53 C54 C55 109.954 3.00 +IHI N53 C54 H54 124.698 2.79 +IHI C55 C54 H54 125.352 2.93 +IHI N51 C55 C54 106.497 2.80 +IHI N51 C55 H55 126.275 2.45 +IHI C54 C55 H55 127.228 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -269,41 +332,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -IHI const_sp2_sp2_1 N05 C01 N02 C03 0.000 5.0 2 -IHI const_53 N02 C01 N05 C04 0.000 10.0 2 -IHI sp3_sp3_7 N05 C12 C13 C14 180.000 10.0 3 -IHI sp3_sp3_40 N05 C12 C16 C15 60.000 10.0 3 -IHI sp3_sp3_10 C12 C13 C14 C15 -60.000 10.0 3 -IHI sp3_sp3_19 C13 C14 C15 C16 60.000 10.0 3 -IHI sp3_sp3_28 C14 C15 C16 C12 -60.000 10.0 3 -IHI const_23 N11 C32 C33 C34 180.000 10.0 2 -IHI const_64 N11 C32 C37 O38 0.000 10.0 2 -IHI const_25 C32 C33 C34 C35 0.000 10.0 2 -IHI const_29 C33 C34 C35 C36 0.000 10.0 2 -IHI const_33 C34 C35 C36 C37 0.000 10.0 2 -IHI const_sp2_sp2_3 C04 C03 N02 C01 0.000 5.0 2 -IHI const_38 C35 C36 C37 O38 180.000 10.0 2 -IHI sp2_sp2_9 C32 C37 O38 C39 180.000 5.0 2 -IHI sp3_sp3_46 C40 C39 O38 C37 180.000 10.0 3 -IHI sp3_sp3_49 O38 C39 C40 C41 180.000 10.0 3 -IHI sp3_sp3_58 C39 C40 C41 N51 180.000 10.0 3 -IHI sp2_sp3_8 C52 N51 C41 C40 -90.000 10.0 6 -IHI const_42 N53 C52 N51 C41 180.000 10.0 2 -IHI const_66 C54 C55 N51 C41 180.000 10.0 2 -IHI const_45 N51 C52 N53 C54 0.000 10.0 2 -IHI const_47 C55 C54 N53 C52 0.000 10.0 2 -IHI const_sp2_sp2_5 N02 C03 C04 N05 0.000 5.0 2 -IHI const_60 N02 C03 C07 N11 0.000 10.0 2 -IHI const_49 N53 C54 C55 N51 0.000 10.0 2 -IHI const_sp2_sp2_9 C03 C04 N05 C01 0.000 5.0 2 -IHI const_13 C03 C04 N08 C10 0.000 10.0 2 -IHI sp2_sp3_2 C01 N05 C12 C13 -90.000 10.0 6 -IHI const_20 N11 C07 N09 C10 180.000 10.0 2 -IHI sp2_sp2_1 C03 C07 N11 C32 180.000 5.0 2 -IHI const_16 C26 C10 N08 C04 180.000 10.0 2 -IHI const_18 C26 C10 N09 C07 180.000 10.0 2 -IHI other_tor_1 N27 C26 C10 N08 90.000 10.0 1 -IHI sp2_sp2_5 C33 C32 N11 C07 180.000 5.0 2 +IHI const_0 N05 C01 N02 C03 0.000 0.0 1 +IHI const_1 N02 C01 N05 C04 0.000 0.0 1 +IHI sp3_sp3_1 N05 C12 C13 C14 180.000 10.0 3 +IHI sp3_sp3_2 N05 C12 C16 C15 60.000 10.0 3 +IHI sp3_sp3_3 C12 C13 C14 C15 -60.000 10.0 3 +IHI sp3_sp3_4 C13 C14 C15 C16 60.000 10.0 3 +IHI sp3_sp3_5 C14 C15 C16 C12 -60.000 10.0 3 +IHI const_2 N11 C32 C33 C34 180.000 0.0 1 +IHI const_3 N11 C32 C37 O38 0.000 0.0 1 +IHI const_4 C32 C33 C34 C35 0.000 0.0 1 +IHI const_5 C33 C34 C35 C36 0.000 0.0 1 +IHI const_6 C34 C35 C36 C37 0.000 0.0 1 +IHI const_7 C04 C03 N02 C01 0.000 0.0 1 +IHI const_8 C35 C36 C37 O38 180.000 0.0 1 +IHI sp2_sp2_1 C32 C37 O38 C39 180.000 5.0 2 +IHI sp2_sp3_1 C40 C39 O38 C37 180.000 20.0 3 +IHI sp3_sp3_6 O38 C39 C40 C41 180.000 10.0 3 +IHI sp3_sp3_7 C39 C40 C41 N51 180.000 10.0 3 +IHI sp2_sp3_2 C52 N51 C41 C40 -90.000 20.0 6 +IHI const_9 N53 C52 N51 C41 180.000 0.0 1 +IHI const_10 C54 C55 N51 C41 180.000 0.0 1 +IHI const_11 N51 C52 N53 C54 0.000 0.0 1 +IHI const_12 C55 C54 N53 C52 0.000 0.0 1 +IHI const_13 N02 C03 C04 N05 0.000 0.0 1 +IHI const_14 N02 C03 C07 N11 0.000 0.0 1 +IHI const_15 N53 C54 C55 N51 0.000 0.0 1 +IHI const_16 C03 C04 N05 C01 0.000 0.0 1 +IHI const_17 C03 C04 N08 C10 0.000 0.0 1 +IHI sp2_sp3_3 C01 N05 C12 C13 -90.000 20.0 6 +IHI const_18 N11 C07 N09 C10 180.000 0.0 1 +IHI sp2_sp2_2 C03 C07 N11 C32 180.000 5.0 2 +IHI const_19 C26 C10 N08 C04 180.000 0.0 1 +IHI const_20 C26 C10 N09 C07 180.000 0.0 1 +IHI sp2_sp2_3 C33 C32 N11 C07 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -312,69 +375,111 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -IHI chir_1 C12 N05 C13 C16 both +IHI chir_1 C12 N05 C13 C16 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -IHI plan-1 C01 0.020 -IHI plan-1 C03 0.020 -IHI plan-1 C04 0.020 -IHI plan-1 C07 0.020 -IHI plan-1 C10 0.020 -IHI plan-1 C12 0.020 -IHI plan-1 C26 0.020 -IHI plan-1 H01 0.020 -IHI plan-1 N02 0.020 -IHI plan-1 N05 0.020 -IHI plan-1 N08 0.020 -IHI plan-1 N09 0.020 -IHI plan-1 N11 0.020 -IHI plan-2 C32 0.020 -IHI plan-2 C33 0.020 -IHI plan-2 C34 0.020 -IHI plan-2 C35 0.020 -IHI plan-2 C36 0.020 -IHI plan-2 C37 0.020 -IHI plan-2 H33 0.020 -IHI plan-2 H34 0.020 -IHI plan-2 H35 0.020 -IHI plan-2 H36 0.020 -IHI plan-2 N11 0.020 -IHI plan-2 O38 0.020 -IHI plan-3 C41 0.020 -IHI plan-3 C52 0.020 -IHI plan-3 C54 0.020 -IHI plan-3 C55 0.020 -IHI plan-3 H52 0.020 -IHI plan-3 H54 0.020 -IHI plan-3 H55 0.020 -IHI plan-3 N51 0.020 -IHI plan-3 N53 0.020 -IHI plan-4 C07 0.020 -IHI plan-4 C32 0.020 -IHI plan-4 H11 0.020 -IHI plan-4 N11 0.020 +IHI plan-1 C01 0.020 +IHI plan-1 C03 0.020 +IHI plan-1 C04 0.020 +IHI plan-1 C07 0.020 +IHI plan-1 C12 0.020 +IHI plan-1 H01 0.020 +IHI plan-1 N02 0.020 +IHI plan-1 N05 0.020 +IHI plan-1 N08 0.020 +IHI plan-2 C32 0.020 +IHI plan-2 C33 0.020 +IHI plan-2 C34 0.020 +IHI plan-2 C35 0.020 +IHI plan-2 C36 0.020 +IHI plan-2 C37 0.020 +IHI plan-2 H33 0.020 +IHI plan-2 H34 0.020 +IHI plan-2 H35 0.020 +IHI plan-2 H36 0.020 +IHI plan-2 N11 0.020 +IHI plan-2 O38 0.020 +IHI plan-3 C41 0.020 +IHI plan-3 C52 0.020 +IHI plan-3 C54 0.020 +IHI plan-3 C55 0.020 +IHI plan-3 H52 0.020 +IHI plan-3 H54 0.020 +IHI plan-3 H55 0.020 +IHI plan-3 N51 0.020 +IHI plan-3 N53 0.020 +IHI plan-4 C03 0.020 +IHI plan-4 C04 0.020 +IHI plan-4 C07 0.020 +IHI plan-4 C10 0.020 +IHI plan-4 C26 0.020 +IHI plan-4 N02 0.020 +IHI plan-4 N05 0.020 +IHI plan-4 N08 0.020 +IHI plan-4 N09 0.020 +IHI plan-4 N11 0.020 +IHI plan-5 C07 0.020 +IHI plan-5 C32 0.020 +IHI plan-5 H11 0.020 +IHI plan-5 N11 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +IHI ring-1 C01 YES +IHI ring-1 N02 YES +IHI ring-1 C03 YES +IHI ring-1 C04 YES +IHI ring-1 N05 YES +IHI ring-2 C12 NO +IHI ring-2 C13 NO +IHI ring-2 C14 NO +IHI ring-2 C15 NO +IHI ring-2 C16 NO +IHI ring-3 C32 YES +IHI ring-3 C33 YES +IHI ring-3 C34 YES +IHI ring-3 C35 YES +IHI ring-3 C36 YES +IHI ring-3 C37 YES +IHI ring-4 N51 YES +IHI ring-4 C52 YES +IHI ring-4 N53 YES +IHI ring-4 C54 YES +IHI ring-4 C55 YES +IHI ring-5 C03 YES +IHI ring-5 C04 YES +IHI ring-5 C07 YES +IHI ring-5 N08 YES +IHI ring-5 N09 YES +IHI ring-5 C10 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -IHI SMILES ACDLabs 10.04 N#Cc3nc1c(ncn1C2CCCC2)c(n3)Nc5ccccc5OCCCn4ccnc4 -IHI SMILES_CANONICAL CACTVS 3.341 N#Cc1nc(Nc2ccccc2OCCCn3ccnc3)c4ncn(C5CCCC5)c4n1 -IHI SMILES CACTVS 3.341 N#Cc1nc(Nc2ccccc2OCCCn3ccnc3)c4ncn(C5CCCC5)c4n1 -IHI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)Nc2c3c(nc(n2)C#N)n(cn3)C4CCCC4)OCCCn5ccnc5 -IHI SMILES "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)Nc2c3c(nc(n2)C#N)n(cn3)C4CCCC4)OCCCn5ccnc5 -IHI InChI InChI 1.03 InChI=1S/C23H24N8O/c24-14-20-28-22(21-23(29-20)31(16-26-21)17-6-1-2-7-17)27-18-8-3-4-9-19(18)32-13-5-11-30-12-10-25-15-30/h3-4,8-10,12,15-17H,1-2,5-7,11,13H2,(H,27,28,29) -IHI InChIKey InChI 1.03 JJNKDTWKWYLERH-UHFFFAOYSA-N +IHI SMILES ACDLabs 10.04 "N#Cc3nc1c(ncn1C2CCCC2)c(n3)Nc5ccccc5OCCCn4ccnc4" +IHI SMILES_CANONICAL CACTVS 3.341 "N#Cc1nc(Nc2ccccc2OCCCn3ccnc3)c4ncn(C5CCCC5)c4n1" +IHI SMILES CACTVS 3.341 "N#Cc1nc(Nc2ccccc2OCCCn3ccnc3)c4ncn(C5CCCC5)c4n1" +IHI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)Nc2c3c(nc(n2)C#N)n(cn3)C4CCCC4)OCCCn5ccnc5" +IHI SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)Nc2c3c(nc(n2)C#N)n(cn3)C4CCCC4)OCCCn5ccnc5" +IHI InChI InChI 1.03 "InChI=1S/C23H24N8O/c24-14-20-28-22(21-23(29-20)31(16-26-21)17-6-1-2-7-17)27-18-8-3-4-9-19(18)32-13-5-11-30-12-10-25-15-30/h3-4,8-10,12,15-17H,1-2,5-7,11,13H2,(H,27,28,29)" +IHI InChIKey InChI 1.03 JJNKDTWKWYLERH-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -IHI acedrg 243 "dictionary generator" -IHI acedrg_database 11 "data source" -IHI rdkit 2017.03.2 "Chemoinformatics tool" -IHI refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IHI acedrg 326 "dictionary generator" +IHI acedrg_database 12 "data source" +IHI rdkit 2023.03.3 "Chemoinformatics tool" +IHI servalcat 0.4.120 'optimization tool' diff --git a/i/IHJ.cif b/i/IHJ.cif index 7c938258a..083e12520 100644 --- a/i/IHJ.cif +++ b/i/IHJ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,165 +7,238 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -IHJ IHJ 9-CYCLOPENTYL-6-{2-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPOXY]-PHENYLAMINO}-9H-PURINE-2-CARBONITRILE NON-POLYMER 66 34 . -# +IHJ IHJ "9-CYCLOPENTYL-6-{2-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPOXY]-PHENYLAMINO}-9H-PURINE-2-CARBONITRILE" NON-POLYMER 66 34 . + data_comp_IHJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -IHJ N01 N NT 0 62.792 13.189 -7.704 -IHJ C02 C CR15 0 62.051 12.325 -8.468 -IHJ N03 N NRD5 0 60.804 12.208 -8.066 -IHJ C05 C CR6 0 61.153 14.780 -4.929 -IHJ N06 N NRD6 0 62.191 14.513 -5.731 -IHJ C07 C CR56 0 61.939 13.646 -6.729 -IHJ C08 C CR56 0 60.719 13.044 -6.958 -IHJ C09 C CR6 0 59.673 13.373 -6.071 -IHJ N10 N NRD6 0 59.928 14.249 -5.065 -IHJ N11 N NT1 0 58.395 12.853 -6.168 -IHJ N13 N NSP 0 61.430 16.443 -2.965 -IHJ C16 C CH1 0 64.219 13.559 -7.844 -IHJ C17 C CH2 0 64.736 13.654 -9.289 -IHJ C18 C CH2 0 65.607 12.421 -9.526 -IHJ C19 C CH2 0 65.448 11.553 -8.307 -IHJ C20 C CH2 0 65.154 12.530 -7.197 -IHJ C30 C CR6 0 57.488 12.591 -5.122 -IHJ C31 C CR16 0 56.753 13.650 -4.577 -IHJ C32 C CR16 0 55.857 13.412 -3.543 -IHJ C33 C CR16 0 55.692 12.132 -3.054 -IHJ C34 C CR16 0 56.413 11.073 -3.584 -IHJ C35 C CR6 0 57.326 11.290 -4.621 -IHJ O40 O O2 0 58.079 10.311 -5.214 -IHJ C41 C CH2 0 58.571 9.219 -4.425 -IHJ C42 C CH2 0 59.626 8.504 -5.241 -IHJ C43 C CH2 0 61.021 9.071 -5.023 -IHJ N51 N NT 0 62.085 8.377 -5.768 -IHJ C52 C CH2 0 62.109 8.793 -7.185 -IHJ C53 C CH2 0 63.204 8.078 -7.941 -IHJ N54 N NT 0 64.510 8.345 -7.342 -IHJ C55 C CH2 0 64.502 7.927 -5.942 -IHJ C56 C CH2 0 63.410 8.633 -5.171 -IHJ C61 C CH3 0 65.596 7.710 -8.097 -IHJ C12 C CSP 0 61.367 15.702 -3.843 -IHJ H02 H H 0 62.396 11.870 -9.206 -IHJ H11 H H 0 58.181 12.501 -6.949 -IHJ H16 H H 0 64.356 14.433 -7.403 -IHJ H171 H H 0 63.993 13.674 -9.927 -IHJ H172 H H 0 65.265 14.470 -9.411 -IHJ H181 H H 0 66.543 12.678 -9.643 -IHJ H182 H H 0 65.316 11.942 -10.328 -IHJ H191 H H 0 66.268 11.052 -8.126 -IHJ H192 H H 0 64.710 10.921 -8.423 -IHJ H201 H H 0 64.716 12.080 -6.445 -IHJ H202 H H 0 65.978 12.953 -6.878 -IHJ H31 H H 0 56.872 14.521 -4.915 -IHJ H32 H H 0 55.361 14.126 -3.177 -IHJ H33 H H 0 55.082 11.973 -2.353 -IHJ H34 H H 0 56.288 10.205 -3.240 -IHJ H411 H H 0 57.839 8.606 -4.209 -IHJ H412 H H 0 58.955 9.552 -3.588 -IHJ H421 H H 0 59.395 8.566 -6.193 -IHJ H422 H H 0 59.626 7.552 -5.001 -IHJ H431 H H 0 61.224 9.025 -4.068 -IHJ H432 H H 0 61.020 10.015 -5.276 -IHJ H521 H H 0 61.247 8.595 -7.601 -IHJ H522 H H 0 62.258 9.758 -7.238 -IHJ H531 H H 0 63.204 8.378 -8.872 -IHJ H532 H H 0 63.032 7.115 -7.931 -IHJ H551 H H 0 65.368 8.131 -5.536 -IHJ H552 H H 0 64.362 6.960 -5.892 -IHJ H561 H H 0 63.418 8.321 -4.245 -IHJ H562 H H 0 63.584 9.596 -5.169 -IHJ H611 H H 0 66.109 7.118 -7.515 -IHJ H612 H H 0 66.188 8.400 -8.450 -IHJ H613 H H 0 65.233 7.190 -8.838 +IHJ N01 N01 N NH0 0 62.820 13.427 -7.875 +IHJ C02 C02 C CR15 0 62.136 12.360 -8.416 +IHJ N03 N03 N N20 0 60.988 12.106 -7.825 +IHJ C05 C05 C CR6 0 61.292 15.042 -5.059 +IHJ N06 N06 N N20 0 62.250 14.867 -5.972 +IHJ C07 C07 C CR56 0 62.040 13.864 -6.832 +IHJ C08 C08 C CR56 0 60.926 13.052 -6.813 +IHJ C09 C09 C CR6 0 59.948 13.313 -5.836 +IHJ N10 N10 N N20 0 60.178 14.302 -4.949 +IHJ N11 N11 N NH1 0 58.864 12.495 -5.737 +IHJ N13 N13 N NSP 0 61.611 16.949 -3.353 +IHJ C16 C16 C CH1 0 64.140 13.973 -8.236 +IHJ C17 C17 C CH2 0 64.516 13.904 -9.728 +IHJ C18 C18 C CH2 0 65.507 12.750 -9.874 +IHJ C19 C19 C CH2 0 65.716 12.161 -8.519 +IHJ C20 C20 C CH2 0 65.292 13.238 -7.537 +IHJ C30 C30 C CR6 0 57.689 12.510 -4.960 +IHJ C31 C31 C CR16 0 57.029 13.636 -4.453 +IHJ C32 C32 C CR16 0 55.909 13.475 -3.652 +IHJ C33 C33 C CR16 0 55.498 12.215 -3.282 +IHJ C34 C34 C CR16 0 56.178 11.093 -3.718 +IHJ C35 C35 C CR6 0 57.300 11.235 -4.527 +IHJ O40 O40 O O 0 58.110 10.270 -5.076 +IHJ C41 C41 C CH2 0 58.247 8.885 -4.693 +IHJ C42 C42 C CH2 0 59.417 8.312 -5.467 +IHJ C43 C43 C CH2 0 60.777 8.927 -5.132 +IHJ N51 N51 N N30 0 61.964 8.327 -5.864 +IHJ C52 C52 C CH2 0 62.152 8.879 -7.231 +IHJ C53 C53 C CH2 0 63.283 8.187 -7.964 +IHJ N54 N54 N N30 0 64.556 8.285 -7.182 +IHJ C55 C55 C CH2 0 64.385 7.758 -5.788 +IHJ C56 C56 C CH2 0 63.225 8.437 -5.084 +IHJ C61 C61 C CH3 0 65.702 7.668 -7.887 +IHJ C12 C12 C CSP 0 61.470 16.107 -4.107 +IHJ H02 H02 H H 0 62.452 11.867 -9.143 +IHJ H11 H11 H H 0 58.902 11.809 -6.301 +IHJ H16 H16 H H 0 64.161 14.922 -7.955 +IHJ H171 H171 H H 0 64.927 14.746 -10.015 +IHJ H172 H172 H H 0 63.722 13.751 -10.281 +IHJ H181 H181 H H 0 66.357 13.075 -10.236 +IHJ H182 H182 H H 0 65.154 12.073 -10.488 +IHJ H191 H191 H H 0 66.658 11.924 -8.388 +IHJ H192 H192 H H 0 65.172 11.353 -8.406 +IHJ H201 H201 H H 0 64.992 12.843 -6.692 +IHJ H202 H202 H H 0 66.033 13.851 -7.347 +IHJ H31 H31 H H 0 57.300 14.496 -4.725 +IHJ H32 H32 H H 0 55.437 14.234 -3.350 +IHJ H33 H33 H H 0 54.743 12.112 -2.725 +IHJ H34 H34 H H 0 55.887 10.236 -3.457 +IHJ H411 H411 H H 0 57.421 8.396 -4.907 +IHJ H412 H412 H H 0 58.405 8.818 -3.724 +IHJ H421 H421 H H 0 59.242 8.433 -6.426 +IHJ H422 H422 H H 0 59.459 7.346 -5.299 +IHJ H431 H431 H H 0 60.921 8.832 -4.168 +IHJ H432 H432 H H 0 60.745 9.887 -5.323 +IHJ H521 H521 H H 0 62.347 9.832 -7.173 +IHJ H522 H522 H H 0 61.331 8.771 -7.746 +IHJ H531 H531 H H 0 63.400 8.607 -8.837 +IHJ H532 H532 H H 0 63.050 7.251 -8.107 +IHJ H551 H551 H H 0 65.201 7.915 -5.277 +IHJ H552 H552 H H 0 64.225 6.796 -5.814 +IHJ H561 H561 H H 0 63.104 8.020 -4.210 +IHJ H562 H562 H H 0 63.443 9.377 -4.938 +IHJ H611 H611 H H 0 65.540 6.707 -8.017 +IHJ H612 H612 H H 0 66.521 7.790 -7.358 +IHJ H613 H613 H H 0 65.823 8.097 -8.762 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +IHJ N01 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[5]C[5]2H){2|C<3>,2|C<4>,4|H<1>} +IHJ C02 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>} +IHJ N03 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +IHJ C05 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(CN){1|C<3>,2|N<3>} +IHJ N06 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]C){1|C<4>,1|N<2>,2|C<3>} +IHJ C07 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<2>,1|N<2>,1|N<3>,2|C<4>,2|H<1>} +IHJ C08 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +IHJ C09 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NC[6a]H){1|C<2>,1|C<3>,1|N<2>,1|N<3>} +IHJ N10 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]C){1|C<3>,1|N<2>} +IHJ N11 N(C[6a]C[5a,6a]N[6a])(C[6a]C[6a]2)(H) +IHJ N13 N(CC[6a]) +IHJ C16 C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HH)2(H){1|C<3>,2|N<2>,5|H<1>} +IHJ C17 C[5](C[5]N[5a]C[5]H)(C[5]C[5]HH)(H)2{2|C<3>,4|H<1>} +IHJ C18 C[5](C[5]C[5]HH)2(H)2{1|N<3>,3|H<1>} +IHJ C19 C[5](C[5]C[5]HH)2(H)2{1|N<3>,3|H<1>} +IHJ C20 C[5](C[5]N[5a]C[5]H)(C[5]C[5]HH)(H)2{2|C<3>,4|H<1>} +IHJ C30 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NC[6a]H){1|C<3>,2|H<1>} +IHJ C31 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +IHJ C32 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +IHJ C33 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +IHJ C34 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +IHJ C35 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(OC){1|C<3>,2|H<1>} +IHJ O40 O(C[6a]C[6a]2)(CCHH) +IHJ C41 C(OC[6a])(CCHH)(H)2 +IHJ C42 C(CN[6]HH)(CHHO)(H)2 +IHJ C43 C(N[6]C[6]2)(CCHH)(H)2 +IHJ N51 N[6](C[6]C[6]HH)2(CCHH){1|N<3>,4|H<1>} +IHJ C52 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +IHJ C53 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +IHJ N54 N[6](C[6]C[6]HH)2(CH3){1|N<3>,4|H<1>} +IHJ C55 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +IHJ C56 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +IHJ C61 C(N[6]C[6]2)(H)3 +IHJ C12 C(C[6a]N[6a]2)(N) +IHJ H02 H(C[5a]N[5a]2) +IHJ H11 H(NC[6a]2) +IHJ H16 H(C[5]N[5a]C[5]2) +IHJ H171 H(C[5]C[5]2H) +IHJ H172 H(C[5]C[5]2H) +IHJ H181 H(C[5]C[5]2H) +IHJ H182 H(C[5]C[5]2H) +IHJ H191 H(C[5]C[5]2H) +IHJ H192 H(C[5]C[5]2H) +IHJ H201 H(C[5]C[5]2H) +IHJ H202 H(C[5]C[5]2H) +IHJ H31 H(C[6a]C[6a]2) +IHJ H32 H(C[6a]C[6a]2) +IHJ H33 H(C[6a]C[6a]2) +IHJ H34 H(C[6a]C[6a]2) +IHJ H411 H(CCHO) +IHJ H412 H(CCHO) +IHJ H421 H(CCCH) +IHJ H422 H(CCCH) +IHJ H431 H(CN[6]CH) +IHJ H432 H(CN[6]CH) +IHJ H521 H(C[6]C[6]N[6]H) +IHJ H522 H(C[6]C[6]N[6]H) +IHJ H531 H(C[6]C[6]N[6]H) +IHJ H532 H(C[6]C[6]N[6]H) +IHJ H551 H(C[6]C[6]N[6]H) +IHJ H552 H(C[6]C[6]N[6]H) +IHJ H561 H(C[6]C[6]N[6]H) +IHJ H562 H(C[6]C[6]N[6]H) +IHJ H611 H(CN[6]HH) +IHJ H612 H(CN[6]HH) +IHJ H613 H(CN[6]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -IHJ N01 C02 SINGLE y 1.368 0.0147 1.368 0.0147 -IHJ N01 C07 SINGLE y 1.384 0.0181 1.384 0.0181 -IHJ N01 C16 SINGLE n 1.478 0.0121 1.478 0.0121 -IHJ C02 N03 DOUBLE y 1.311 0.0100 1.311 0.0100 -IHJ N03 C08 SINGLE y 1.388 0.0100 1.388 0.0100 -IHJ C05 N06 SINGLE y 1.331 0.0124 1.331 0.0124 -IHJ C05 N10 DOUBLE y 1.331 0.0124 1.331 0.0124 -IHJ C05 C12 SINGLE n 1.440 0.0102 1.440 0.0102 -IHJ N06 C07 DOUBLE y 1.344 0.0127 1.344 0.0127 -IHJ C07 C08 SINGLE y 1.383 0.0100 1.383 0.0100 -IHJ C08 C09 DOUBLE y 1.407 0.0100 1.407 0.0100 -IHJ C09 N10 SINGLE y 1.341 0.0148 1.341 0.0148 -IHJ C09 N11 SINGLE n 1.376 0.0189 1.376 0.0189 -IHJ N11 C30 SINGLE n 1.401 0.0200 1.401 0.0200 -IHJ N13 C12 TRIPLE n 1.149 0.0200 1.149 0.0200 -IHJ C16 C17 SINGLE n 1.534 0.0100 1.534 0.0100 -IHJ C16 C20 SINGLE n 1.534 0.0100 1.534 0.0100 -IHJ C17 C18 SINGLE n 1.519 0.0200 1.519 0.0200 -IHJ C18 C19 SINGLE n 1.512 0.0200 1.512 0.0200 -IHJ C19 C20 SINGLE n 1.519 0.0200 1.519 0.0200 -IHJ C30 C31 DOUBLE y 1.395 0.0130 1.395 0.0130 -IHJ C30 C35 SINGLE y 1.398 0.0100 1.398 0.0100 -IHJ C31 C32 SINGLE y 1.387 0.0100 1.387 0.0100 -IHJ C32 C33 DOUBLE y 1.376 0.0124 1.376 0.0124 -IHJ C33 C34 SINGLE y 1.383 0.0100 1.383 0.0100 -IHJ C34 C35 DOUBLE y 1.391 0.0100 1.391 0.0100 -IHJ C35 O40 SINGLE n 1.367 0.0100 1.367 0.0100 -IHJ O40 C41 SINGLE n 1.432 0.0101 1.432 0.0101 -IHJ C41 C42 SINGLE n 1.512 0.0100 1.512 0.0100 -IHJ C42 C43 SINGLE n 1.519 0.0160 1.519 0.0160 -IHJ C43 N51 SINGLE n 1.469 0.0100 1.469 0.0100 -IHJ N51 C52 SINGLE n 1.469 0.0137 1.469 0.0137 -IHJ N51 C56 SINGLE n 1.469 0.0137 1.469 0.0137 -IHJ C52 C53 SINGLE n 1.509 0.0100 1.509 0.0100 -IHJ C53 N54 SINGLE n 1.457 0.0100 1.457 0.0100 -IHJ N54 C55 SINGLE n 1.457 0.0100 1.457 0.0100 -IHJ N54 C61 SINGLE n 1.462 0.0100 1.462 0.0100 -IHJ C55 C56 SINGLE n 1.509 0.0100 1.509 0.0100 -IHJ C02 H02 SINGLE n 1.082 0.0130 0.933 0.0103 -IHJ N11 H11 SINGLE n 1.016 0.0100 0.882 0.0200 -IHJ C16 H16 SINGLE n 1.089 0.0100 0.988 0.0121 -IHJ C17 H171 SINGLE n 1.089 0.0100 0.980 0.0100 -IHJ C17 H172 SINGLE n 1.089 0.0100 0.980 0.0100 -IHJ C18 H181 SINGLE n 1.089 0.0100 0.978 0.0100 -IHJ C18 H182 SINGLE n 1.089 0.0100 0.978 0.0100 -IHJ C19 H191 SINGLE n 1.089 0.0100 0.978 0.0100 -IHJ C19 H192 SINGLE n 1.089 0.0100 0.978 0.0100 -IHJ C20 H201 SINGLE n 1.089 0.0100 0.980 0.0100 -IHJ C20 H202 SINGLE n 1.089 0.0100 0.980 0.0100 -IHJ C31 H31 SINGLE n 1.082 0.0130 0.942 0.0170 -IHJ C32 H32 SINGLE n 1.082 0.0130 0.943 0.0172 -IHJ C33 H33 SINGLE n 1.082 0.0130 0.943 0.0183 -IHJ C34 H34 SINGLE n 1.082 0.0130 0.942 0.0151 -IHJ C41 H411 SINGLE n 1.089 0.0100 0.979 0.0131 -IHJ C41 H412 SINGLE n 1.089 0.0100 0.979 0.0131 -IHJ C42 H421 SINGLE n 1.089 0.0100 0.982 0.0148 -IHJ C42 H422 SINGLE n 1.089 0.0100 0.982 0.0148 -IHJ C43 H431 SINGLE n 1.089 0.0100 0.977 0.0152 -IHJ C43 H432 SINGLE n 1.089 0.0100 0.977 0.0152 -IHJ C52 H521 SINGLE n 1.089 0.0100 0.978 0.0109 -IHJ C52 H522 SINGLE n 1.089 0.0100 0.978 0.0109 -IHJ C53 H531 SINGLE n 1.089 0.0100 0.978 0.0109 -IHJ C53 H532 SINGLE n 1.089 0.0100 0.978 0.0109 -IHJ C55 H551 SINGLE n 1.089 0.0100 0.978 0.0109 -IHJ C55 H552 SINGLE n 1.089 0.0100 0.978 0.0109 -IHJ C56 H561 SINGLE n 1.089 0.0100 0.978 0.0109 -IHJ C56 H562 SINGLE n 1.089 0.0100 0.978 0.0109 -IHJ C61 H611 SINGLE n 1.089 0.0100 0.975 0.0100 -IHJ C61 H612 SINGLE n 1.089 0.0100 0.975 0.0100 -IHJ C61 H613 SINGLE n 1.089 0.0100 0.975 0.0100 +IHJ N01 C02 SINGLE y 1.374 0.0100 1.374 0.0100 +IHJ N01 C07 SINGLE y 1.372 0.0100 1.372 0.0100 +IHJ N01 C16 SINGLE n 1.467 0.0100 1.467 0.0100 +IHJ C02 N03 DOUBLE y 1.317 0.0100 1.317 0.0100 +IHJ N03 C08 SINGLE y 1.388 0.0100 1.388 0.0100 +IHJ C05 N06 SINGLE y 1.332 0.0200 1.332 0.0200 +IHJ C05 N10 DOUBLE y 1.332 0.0200 1.332 0.0200 +IHJ C05 C12 SINGLE n 1.440 0.0116 1.440 0.0116 +IHJ N06 C07 DOUBLE y 1.342 0.0141 1.342 0.0141 +IHJ C07 C08 SINGLE y 1.383 0.0118 1.383 0.0118 +IHJ C08 C09 DOUBLE y 1.407 0.0100 1.407 0.0100 +IHJ C09 N10 SINGLE y 1.343 0.0144 1.343 0.0144 +IHJ C09 N11 SINGLE n 1.359 0.0100 1.359 0.0100 +IHJ N11 C30 SINGLE n 1.401 0.0179 1.401 0.0179 +IHJ N13 C12 TRIPLE n 1.139 0.0152 1.139 0.0152 +IHJ C16 C17 SINGLE n 1.533 0.0130 1.533 0.0130 +IHJ C16 C20 SINGLE n 1.533 0.0130 1.533 0.0130 +IHJ C17 C18 SINGLE n 1.521 0.0200 1.521 0.0200 +IHJ C18 C19 SINGLE n 1.494 0.0200 1.494 0.0200 +IHJ C19 C20 SINGLE n 1.521 0.0200 1.521 0.0200 +IHJ C30 C31 DOUBLE y 1.402 0.0130 1.402 0.0130 +IHJ C30 C35 SINGLE y 1.401 0.0100 1.401 0.0100 +IHJ C31 C32 SINGLE y 1.387 0.0103 1.387 0.0103 +IHJ C32 C33 DOUBLE y 1.376 0.0151 1.376 0.0151 +IHJ C33 C34 SINGLE y 1.381 0.0110 1.381 0.0110 +IHJ C34 C35 DOUBLE y 1.387 0.0100 1.387 0.0100 +IHJ C35 O40 SINGLE n 1.367 0.0123 1.367 0.0123 +IHJ O40 C41 SINGLE n 1.439 0.0123 1.439 0.0123 +IHJ C41 C42 SINGLE n 1.510 0.0108 1.510 0.0108 +IHJ C42 C43 SINGLE n 1.521 0.0110 1.521 0.0110 +IHJ C43 N51 SINGLE n 1.472 0.0176 1.472 0.0176 +IHJ N51 C52 SINGLE n 1.468 0.0110 1.468 0.0110 +IHJ N51 C56 SINGLE n 1.468 0.0110 1.468 0.0110 +IHJ C52 C53 SINGLE n 1.509 0.0132 1.509 0.0132 +IHJ C53 N54 SINGLE n 1.457 0.0200 1.457 0.0200 +IHJ N54 C55 SINGLE n 1.457 0.0200 1.457 0.0200 +IHJ N54 C61 SINGLE n 1.465 0.0124 1.465 0.0124 +IHJ C55 C56 SINGLE n 1.509 0.0132 1.509 0.0132 +IHJ C02 H02 SINGLE n 1.085 0.0150 0.934 0.0116 +IHJ N11 H11 SINGLE n 1.013 0.0120 0.885 0.0200 +IHJ C16 H16 SINGLE n 1.092 0.0100 0.990 0.0125 +IHJ C17 H171 SINGLE n 1.092 0.0100 0.980 0.0100 +IHJ C17 H172 SINGLE n 1.092 0.0100 0.980 0.0100 +IHJ C18 H181 SINGLE n 1.092 0.0100 0.980 0.0101 +IHJ C18 H182 SINGLE n 1.092 0.0100 0.980 0.0101 +IHJ C19 H191 SINGLE n 1.092 0.0100 0.980 0.0101 +IHJ C19 H192 SINGLE n 1.092 0.0100 0.980 0.0101 +IHJ C20 H201 SINGLE n 1.092 0.0100 0.980 0.0100 +IHJ C20 H202 SINGLE n 1.092 0.0100 0.980 0.0100 +IHJ C31 H31 SINGLE n 1.085 0.0150 0.942 0.0165 +IHJ C32 H32 SINGLE n 1.085 0.0150 0.943 0.0182 +IHJ C33 H33 SINGLE n 1.085 0.0150 0.944 0.0200 +IHJ C34 H34 SINGLE n 1.085 0.0150 0.942 0.0153 +IHJ C41 H411 SINGLE n 1.092 0.0100 0.983 0.0200 +IHJ C41 H412 SINGLE n 1.092 0.0100 0.983 0.0200 +IHJ C42 H421 SINGLE n 1.092 0.0100 0.982 0.0161 +IHJ C42 H422 SINGLE n 1.092 0.0100 0.982 0.0161 +IHJ C43 H431 SINGLE n 1.092 0.0100 0.978 0.0107 +IHJ C43 H432 SINGLE n 1.092 0.0100 0.978 0.0107 +IHJ C52 H521 SINGLE n 1.092 0.0100 0.975 0.0100 +IHJ C52 H522 SINGLE n 1.092 0.0100 0.975 0.0100 +IHJ C53 H531 SINGLE n 1.092 0.0100 0.975 0.0100 +IHJ C53 H532 SINGLE n 1.092 0.0100 0.975 0.0100 +IHJ C55 H551 SINGLE n 1.092 0.0100 0.975 0.0100 +IHJ C55 H552 SINGLE n 1.092 0.0100 0.975 0.0100 +IHJ C56 H561 SINGLE n 1.092 0.0100 0.975 0.0100 +IHJ C56 H562 SINGLE n 1.092 0.0100 0.975 0.0100 +IHJ C61 H611 SINGLE n 1.092 0.0100 0.980 0.0200 +IHJ C61 H612 SINGLE n 1.092 0.0100 0.980 0.0200 +IHJ C61 H613 SINGLE n 1.092 0.0100 0.980 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -174,134 +246,135 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -IHJ C02 N01 C07 107.594 1.50 -IHJ C02 N01 C16 126.078 2.46 -IHJ C07 N01 C16 125.158 1.54 -IHJ N01 C02 N03 113.450 1.50 -IHJ N01 C02 H02 123.238 1.68 -IHJ N03 C02 H02 123.311 1.50 -IHJ C02 N03 C08 103.927 1.50 -IHJ N06 C05 N10 123.997 1.50 -IHJ N06 C05 C12 118.002 1.50 -IHJ N10 C05 C12 118.002 1.50 -IHJ C05 N06 C07 115.968 1.50 -IHJ N01 C07 N06 126.391 1.56 -IHJ N01 C07 C08 108.199 1.69 -IHJ N06 C07 C08 125.410 1.50 -IHJ N03 C08 C07 110.348 1.50 -IHJ N03 C08 C09 131.887 1.50 -IHJ C07 C08 C09 117.766 1.50 -IHJ C08 C09 N10 118.579 1.50 -IHJ C08 C09 N11 123.577 2.56 -IHJ N10 C09 N11 117.844 2.27 -IHJ C05 N10 C09 118.281 1.50 -IHJ C09 N11 C30 126.233 2.93 -IHJ C09 N11 H11 115.008 2.77 -IHJ C30 N11 H11 114.838 3.00 -IHJ N01 C16 C17 113.752 2.20 -IHJ N01 C16 C20 113.752 2.20 -IHJ N01 C16 H16 108.756 1.83 -IHJ C17 C16 C20 102.534 1.50 -IHJ C17 C16 H16 109.222 1.50 -IHJ C20 C16 H16 109.222 1.50 -IHJ C16 C17 C18 104.854 1.66 -IHJ C16 C17 H171 111.118 1.50 -IHJ C16 C17 H172 111.118 1.50 -IHJ C18 C17 H171 110.839 1.50 -IHJ C18 C17 H172 110.839 1.50 -IHJ H171 C17 H172 108.877 1.50 -IHJ C17 C18 C19 105.475 1.91 -IHJ C17 C18 H181 110.839 1.50 -IHJ C17 C18 H182 110.839 1.50 -IHJ C19 C18 H181 110.679 1.50 -IHJ C19 C18 H182 110.679 1.50 -IHJ H181 C18 H182 108.634 1.62 -IHJ C18 C19 C20 105.475 1.91 -IHJ C18 C19 H191 110.679 1.50 -IHJ C18 C19 H192 110.679 1.50 -IHJ C20 C19 H191 110.839 1.50 -IHJ C20 C19 H192 110.839 1.50 -IHJ H191 C19 H192 108.634 1.62 -IHJ C16 C20 C19 104.854 1.66 -IHJ C16 C20 H201 111.118 1.50 -IHJ C16 C20 H202 111.118 1.50 -IHJ C19 C20 H201 110.839 1.50 -IHJ C19 C20 H202 110.839 1.50 -IHJ H201 C20 H202 108.877 1.50 -IHJ N11 C30 C31 120.285 2.38 -IHJ N11 C30 C35 119.315 2.33 -IHJ C31 C30 C35 120.401 1.59 -IHJ C30 C31 C32 120.251 1.50 -IHJ C30 C31 H31 119.410 1.50 -IHJ C32 C31 H31 120.339 1.50 -IHJ C31 C32 C33 120.310 1.50 -IHJ C31 C32 H32 119.704 1.50 -IHJ C33 C32 H32 119.986 1.50 -IHJ C32 C33 C34 120.485 1.50 -IHJ C32 C33 H33 119.942 1.50 -IHJ C34 C33 H33 119.573 1.50 -IHJ C33 C34 C35 119.626 1.50 -IHJ C33 C34 H34 120.254 1.50 -IHJ C35 C34 H34 120.120 1.50 -IHJ C30 C35 C34 118.928 1.50 -IHJ C30 C35 O40 116.651 2.40 -IHJ C34 C35 O40 124.421 1.60 -IHJ C35 O40 C41 118.361 1.50 -IHJ O40 C41 C42 106.976 1.50 -IHJ O40 C41 H411 109.943 1.50 -IHJ O40 C41 H412 109.943 1.50 -IHJ C42 C41 H411 110.133 1.50 -IHJ C42 C41 H412 110.133 1.50 -IHJ H411 C41 H412 108.474 1.50 -IHJ C41 C42 C43 112.643 1.89 -IHJ C41 C42 H421 109.146 1.50 -IHJ C41 C42 H422 109.146 1.50 -IHJ C43 C42 H421 109.199 1.59 -IHJ C43 C42 H422 109.199 1.59 -IHJ H421 C42 H422 107.514 1.50 -IHJ C42 C43 N51 114.142 2.66 -IHJ C42 C43 H431 109.033 1.50 -IHJ C42 C43 H432 109.033 1.50 -IHJ N51 C43 H431 108.728 1.50 -IHJ N51 C43 H432 108.728 1.50 -IHJ H431 C43 H432 107.831 1.50 -IHJ C43 N51 C52 110.623 1.50 -IHJ C43 N51 C56 110.623 1.50 -IHJ C52 N51 C56 108.582 1.50 -IHJ N51 C52 C53 110.891 1.50 -IHJ N51 C52 H521 109.491 1.50 -IHJ N51 C52 H522 109.491 1.50 -IHJ C53 C52 H521 109.532 1.50 -IHJ C53 C52 H522 109.532 1.50 -IHJ H521 C52 H522 108.187 1.50 -IHJ C52 C53 N54 110.810 1.50 -IHJ C52 C53 H531 109.532 1.50 -IHJ C52 C53 H532 109.532 1.50 -IHJ N54 C53 H531 109.480 1.50 -IHJ N54 C53 H532 109.480 1.50 -IHJ H531 C53 H532 108.187 1.50 -IHJ C53 N54 C55 109.130 1.50 -IHJ C53 N54 C61 110.746 1.50 -IHJ C55 N54 C61 110.746 1.50 -IHJ N54 C55 C56 110.810 1.50 -IHJ N54 C55 H551 109.480 1.50 -IHJ N54 C55 H552 109.480 1.50 -IHJ C56 C55 H551 109.532 1.50 -IHJ C56 C55 H552 109.532 1.50 -IHJ H551 C55 H552 108.187 1.50 -IHJ N51 C56 C55 110.891 1.50 -IHJ N51 C56 H561 109.491 1.50 -IHJ N51 C56 H562 109.491 1.50 -IHJ C55 C56 H561 109.532 1.50 -IHJ C55 C56 H562 109.532 1.50 -IHJ H561 C56 H562 108.187 1.50 -IHJ N54 C61 H611 109.526 1.50 -IHJ N54 C61 H612 109.526 1.50 -IHJ N54 C61 H613 109.526 1.50 -IHJ H611 C61 H612 109.428 1.50 -IHJ H611 C61 H613 109.428 1.50 -IHJ H612 C61 H613 109.428 1.50 -IHJ C05 C12 N13 177.968 1.50 +IHJ C02 N01 C07 105.699 1.50 +IHJ C02 N01 C16 128.178 1.50 +IHJ C07 N01 C16 126.123 1.50 +IHJ N01 C02 N03 114.012 1.50 +IHJ N01 C02 H02 122.791 1.50 +IHJ N03 C02 H02 123.196 1.50 +IHJ C02 N03 C08 103.877 1.50 +IHJ N06 C05 N10 123.943 2.35 +IHJ N06 C05 C12 118.029 3.00 +IHJ N10 C05 C12 118.029 3.00 +IHJ C05 N06 C07 116.040 1.62 +IHJ N01 C07 N06 128.785 1.80 +IHJ N01 C07 C08 105.795 1.50 +IHJ N06 C07 C08 125.421 1.50 +IHJ N03 C08 C07 110.617 1.50 +IHJ N03 C08 C09 131.467 1.50 +IHJ C07 C08 C09 117.916 1.50 +IHJ C08 C09 N10 118.592 1.50 +IHJ C08 C09 N11 120.339 1.50 +IHJ N10 C09 N11 121.068 3.00 +IHJ C05 N10 C09 118.087 1.50 +IHJ C09 N11 C30 128.974 3.00 +IHJ C09 N11 H11 114.900 3.00 +IHJ C30 N11 H11 116.126 3.00 +IHJ N01 C16 C17 113.591 1.50 +IHJ N01 C16 C20 113.591 1.50 +IHJ N01 C16 H16 108.422 1.50 +IHJ C17 C16 C20 103.356 2.73 +IHJ C17 C16 H16 108.992 1.50 +IHJ C20 C16 H16 108.992 1.50 +IHJ C16 C17 C18 104.311 3.00 +IHJ C16 C17 H171 111.104 1.50 +IHJ C16 C17 H172 111.104 1.50 +IHJ C18 C17 H171 111.205 1.50 +IHJ C18 C17 H172 111.205 1.50 +IHJ H171 C17 H172 108.753 1.50 +IHJ C17 C18 C19 105.779 3.00 +IHJ C17 C18 H181 110.666 1.50 +IHJ C17 C18 H182 110.666 1.50 +IHJ C19 C18 H181 110.565 1.50 +IHJ C19 C18 H182 110.565 1.50 +IHJ H181 C18 H182 108.604 1.88 +IHJ C18 C19 C20 105.779 3.00 +IHJ C18 C19 H191 110.565 1.50 +IHJ C18 C19 H192 110.565 1.50 +IHJ C20 C19 H191 110.666 1.50 +IHJ C20 C19 H192 110.666 1.50 +IHJ H191 C19 H192 108.604 1.88 +IHJ C16 C20 C19 104.311 3.00 +IHJ C16 C20 H201 111.104 1.50 +IHJ C16 C20 H202 111.104 1.50 +IHJ C19 C20 H201 111.205 1.50 +IHJ C19 C20 H202 111.205 1.50 +IHJ H201 C20 H202 108.753 1.50 +IHJ N11 C30 C31 121.634 3.00 +IHJ N11 C30 C35 118.230 3.00 +IHJ C31 C30 C35 120.136 2.95 +IHJ C30 C31 C32 120.269 1.50 +IHJ C30 C31 H31 119.451 1.50 +IHJ C32 C31 H31 120.280 1.50 +IHJ C31 C32 C33 120.299 1.50 +IHJ C31 C32 H32 119.697 1.50 +IHJ C33 C32 H32 120.000 1.50 +IHJ C32 C33 C34 120.456 1.50 +IHJ C32 C33 H33 119.967 1.50 +IHJ C34 C33 H33 119.577 1.50 +IHJ C33 C34 C35 119.526 1.50 +IHJ C33 C34 H34 120.306 1.50 +IHJ C35 C34 H34 120.168 1.50 +IHJ C30 C35 C34 119.318 1.50 +IHJ C30 C35 O40 116.372 3.00 +IHJ C34 C35 O40 124.311 2.28 +IHJ C35 O40 C41 117.706 3.00 +IHJ O40 C41 C42 106.865 1.50 +IHJ O40 C41 H411 109.949 1.50 +IHJ O40 C41 H412 109.949 1.50 +IHJ C42 C41 H411 110.512 1.50 +IHJ C42 C41 H412 110.512 1.50 +IHJ H411 C41 H412 108.429 1.50 +IHJ C41 C42 C43 112.150 2.10 +IHJ C41 C42 H421 109.014 1.50 +IHJ C41 C42 H422 109.014 1.50 +IHJ C43 C42 H421 109.251 1.50 +IHJ C43 C42 H422 109.251 1.50 +IHJ H421 C42 H422 107.727 1.50 +IHJ C42 C43 N51 113.103 3.00 +IHJ C42 C43 H431 109.159 1.50 +IHJ C42 C43 H432 109.159 1.50 +IHJ N51 C43 H431 108.786 1.50 +IHJ N51 C43 H432 108.786 1.50 +IHJ H431 C43 H432 107.914 1.50 +IHJ C43 N51 C52 110.538 1.97 +IHJ C43 N51 C56 110.538 1.97 +IHJ C52 N51 C56 108.598 1.50 +IHJ N51 C52 C53 110.921 1.50 +IHJ N51 C52 H521 109.441 1.50 +IHJ N51 C52 H522 109.441 1.50 +IHJ C53 C52 H521 109.518 1.50 +IHJ C53 C52 H522 109.518 1.50 +IHJ H521 C52 H522 108.210 1.50 +IHJ C52 C53 N54 110.944 1.50 +IHJ C52 C53 H531 109.518 1.50 +IHJ C52 C53 H532 109.518 1.50 +IHJ N54 C53 H531 109.438 1.50 +IHJ N54 C53 H532 109.438 1.50 +IHJ H531 C53 H532 108.210 1.50 +IHJ C53 N54 C55 109.327 1.83 +IHJ C53 N54 C61 110.681 1.50 +IHJ C55 N54 C61 110.681 1.50 +IHJ N54 C55 C56 110.944 1.50 +IHJ N54 C55 H551 109.438 1.50 +IHJ N54 C55 H552 109.438 1.50 +IHJ C56 C55 H551 109.518 1.50 +IHJ C56 C55 H552 109.518 1.50 +IHJ H551 C55 H552 108.210 1.50 +IHJ N51 C56 C55 110.921 1.50 +IHJ N51 C56 H561 109.441 1.50 +IHJ N51 C56 H562 109.441 1.50 +IHJ C55 C56 H561 109.518 1.50 +IHJ C55 C56 H562 109.518 1.50 +IHJ H561 C56 H562 108.210 1.50 +IHJ N54 C61 H611 109.514 1.50 +IHJ N54 C61 H612 109.514 1.50 +IHJ N54 C61 H613 109.514 1.50 +IHJ H611 C61 H612 109.444 1.72 +IHJ H611 C61 H613 109.444 1.72 +IHJ H612 C61 H613 109.444 1.72 +IHJ C05 C12 N13 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -312,43 +385,43 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -IHJ const_sp2_sp2_1 N03 C02 N01 C07 0.000 5.0 2 -IHJ sp2_sp3_2 C02 N01 C16 C17 -90.000 10.0 6 -IHJ const_45 N06 C07 N01 C02 180.000 10.0 2 -IHJ sp3_sp3_7 N01 C16 C17 C18 180.000 10.0 3 -IHJ sp3_sp3_76 N01 C16 C20 C19 60.000 10.0 3 -IHJ sp3_sp3_10 C16 C17 C18 C19 -60.000 10.0 3 -IHJ sp3_sp3_19 C17 C18 C19 C20 60.000 10.0 3 -IHJ sp3_sp3_28 C18 C19 C20 C16 -60.000 10.0 3 -IHJ const_25 N11 C30 C31 C32 180.000 10.0 2 -IHJ const_52 N11 C30 C35 O40 0.000 10.0 2 -IHJ const_27 C30 C31 C32 C33 0.000 10.0 2 -IHJ const_31 C31 C32 C33 C34 0.000 10.0 2 -IHJ const_35 C32 C33 C34 C35 0.000 10.0 2 -IHJ const_sp2_sp2_5 N01 C02 N03 C08 0.000 5.0 2 -IHJ const_40 C33 C34 C35 O40 180.000 10.0 2 -IHJ sp2_sp2_9 C30 C35 O40 C41 180.000 5.0 2 -IHJ sp3_sp3_82 C42 C41 O40 C35 180.000 10.0 3 -IHJ sp3_sp3_85 O40 C41 C42 C43 180.000 10.0 3 -IHJ sp3_sp3_94 C41 C42 C43 N51 180.000 10.0 3 -IHJ sp3_sp3_104 C42 C43 N51 C52 -60.000 10.0 3 -IHJ sp3_sp3_38 C53 C52 N51 C43 180.000 10.0 3 -IHJ sp3_sp3_110 C55 C56 N51 C43 -60.000 10.0 3 -IHJ sp3_sp3_43 N51 C52 C53 N54 -60.000 10.0 3 -IHJ sp3_sp3_53 C52 C53 N54 C61 180.000 10.0 3 -IHJ sp3_sp3_59 C56 C55 N54 C61 60.000 10.0 3 -IHJ sp3_sp3_116 H611 C61 N54 C53 -60.000 10.0 3 -IHJ const_sp2_sp2_7 C07 C08 N03 C02 0.000 5.0 2 -IHJ sp3_sp3_64 N54 C55 C56 N51 60.000 10.0 3 -IHJ other_tor_1 N13 C12 C05 N06 90.000 10.0 1 -IHJ const_14 C12 C05 N06 C07 180.000 10.0 2 -IHJ const_48 C12 C05 N10 C09 180.000 10.0 2 -IHJ const_16 N01 C07 N06 C05 180.000 10.0 2 -IHJ const_sp2_sp2_9 N01 C07 C08 N03 0.000 5.0 2 -IHJ const_20 N03 C08 C09 N11 0.000 10.0 2 -IHJ const_22 N11 C09 N10 C05 180.000 10.0 2 -IHJ sp2_sp2_1 C08 C09 N11 C30 180.000 5.0 2 -IHJ sp2_sp2_5 C31 C30 N11 C09 180.000 5.0 2 +IHJ const_0 N03 C02 N01 C07 0.000 0.0 1 +IHJ sp2_sp3_1 C02 N01 C16 C17 -90.000 20.0 6 +IHJ const_1 N06 C07 N01 C02 180.000 0.0 1 +IHJ sp3_sp3_1 N01 C16 C17 C18 180.000 10.0 3 +IHJ sp3_sp3_2 N01 C16 C20 C19 60.000 10.0 3 +IHJ sp3_sp3_3 C16 C17 C18 C19 -60.000 10.0 3 +IHJ sp3_sp3_4 C17 C18 C19 C20 60.000 10.0 3 +IHJ sp3_sp3_5 C18 C19 C20 C16 -60.000 10.0 3 +IHJ const_2 N11 C30 C31 C32 180.000 0.0 1 +IHJ const_3 N11 C30 C35 O40 0.000 0.0 1 +IHJ const_4 C30 C31 C32 C33 0.000 0.0 1 +IHJ const_5 C31 C32 C33 C34 0.000 0.0 1 +IHJ const_6 C32 C33 C34 C35 0.000 0.0 1 +IHJ const_7 N01 C02 N03 C08 0.000 0.0 1 +IHJ const_8 C33 C34 C35 O40 180.000 0.0 1 +IHJ sp2_sp2_1 C30 C35 O40 C41 180.000 5.0 2 +IHJ sp2_sp3_2 C42 C41 O40 C35 180.000 20.0 3 +IHJ sp3_sp3_6 O40 C41 C42 C43 180.000 10.0 3 +IHJ sp3_sp3_7 C41 C42 C43 N51 180.000 10.0 3 +IHJ sp3_sp3_8 C42 C43 N51 C52 -60.000 10.0 3 +IHJ sp3_sp3_9 C53 C52 N51 C43 180.000 10.0 3 +IHJ sp3_sp3_10 C55 C56 N51 C43 -60.000 10.0 3 +IHJ sp3_sp3_11 N51 C52 C53 N54 -60.000 10.0 3 +IHJ sp3_sp3_12 C52 C53 N54 C61 180.000 10.0 3 +IHJ sp3_sp3_13 C56 C55 N54 C61 60.000 10.0 3 +IHJ sp3_sp3_14 H611 C61 N54 C53 -60.000 10.0 3 +IHJ const_9 C07 C08 N03 C02 0.000 0.0 1 +IHJ sp3_sp3_15 N54 C55 C56 N51 60.000 10.0 3 +IHJ const_10 C12 C05 N06 C07 180.000 0.0 1 +IHJ const_11 C12 C05 N10 C09 180.000 0.0 1 +IHJ const_12 N01 C07 N06 C05 180.000 0.0 1 +IHJ const_13 N01 C07 C08 N03 0.000 0.0 1 +IHJ const_14 N03 C08 C09 N11 0.000 0.0 1 +IHJ const_15 N11 C09 N10 C05 180.000 0.0 1 +IHJ sp2_sp2_2 C08 C09 N11 C30 180.000 5.0 2 +IHJ sp2_sp2_3 C31 C30 N11 C09 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -357,58 +430,105 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -IHJ chir_1 C16 N01 C17 C20 both -IHJ chir_2 N51 C52 C56 C43 both -IHJ chir_3 N54 C53 C55 C61 both +IHJ chir_1 C16 N01 C17 C20 both +IHJ chir_2 N51 C52 C56 C43 both +IHJ chir_3 N54 C53 C55 C61 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -IHJ plan-1 C02 0.020 -IHJ plan-1 C05 0.020 -IHJ plan-1 C07 0.020 -IHJ plan-1 C08 0.020 -IHJ plan-1 C09 0.020 -IHJ plan-1 C12 0.020 -IHJ plan-1 C16 0.020 -IHJ plan-1 H02 0.020 -IHJ plan-1 N01 0.020 -IHJ plan-1 N03 0.020 -IHJ plan-1 N06 0.020 -IHJ plan-1 N10 0.020 -IHJ plan-1 N11 0.020 -IHJ plan-2 C30 0.020 -IHJ plan-2 C31 0.020 -IHJ plan-2 C32 0.020 -IHJ plan-2 C33 0.020 -IHJ plan-2 C34 0.020 -IHJ plan-2 C35 0.020 -IHJ plan-2 H31 0.020 -IHJ plan-2 H32 0.020 -IHJ plan-2 H33 0.020 -IHJ plan-2 H34 0.020 -IHJ plan-2 N11 0.020 -IHJ plan-2 O40 0.020 +IHJ plan-1 C02 0.020 +IHJ plan-1 C07 0.020 +IHJ plan-1 C08 0.020 +IHJ plan-1 C09 0.020 +IHJ plan-1 C16 0.020 +IHJ plan-1 H02 0.020 +IHJ plan-1 N01 0.020 +IHJ plan-1 N03 0.020 +IHJ plan-1 N06 0.020 +IHJ plan-2 C30 0.020 +IHJ plan-2 C31 0.020 +IHJ plan-2 C32 0.020 +IHJ plan-2 C33 0.020 +IHJ plan-2 C34 0.020 +IHJ plan-2 C35 0.020 +IHJ plan-2 H31 0.020 +IHJ plan-2 H32 0.020 +IHJ plan-2 H33 0.020 +IHJ plan-2 H34 0.020 +IHJ plan-2 N11 0.020 +IHJ plan-2 O40 0.020 +IHJ plan-3 C05 0.020 +IHJ plan-3 C07 0.020 +IHJ plan-3 C08 0.020 +IHJ plan-3 C09 0.020 +IHJ plan-3 C12 0.020 +IHJ plan-3 N01 0.020 +IHJ plan-3 N03 0.020 +IHJ plan-3 N06 0.020 +IHJ plan-3 N10 0.020 +IHJ plan-3 N11 0.020 +IHJ plan-4 C09 0.020 +IHJ plan-4 C30 0.020 +IHJ plan-4 H11 0.020 +IHJ plan-4 N11 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +IHJ ring-1 N01 YES +IHJ ring-1 C02 YES +IHJ ring-1 N03 YES +IHJ ring-1 C07 YES +IHJ ring-1 C08 YES +IHJ ring-2 C16 NO +IHJ ring-2 C17 NO +IHJ ring-2 C18 NO +IHJ ring-2 C19 NO +IHJ ring-2 C20 NO +IHJ ring-3 C30 YES +IHJ ring-3 C31 YES +IHJ ring-3 C32 YES +IHJ ring-3 C33 YES +IHJ ring-3 C34 YES +IHJ ring-3 C35 YES +IHJ ring-4 N51 NO +IHJ ring-4 C52 NO +IHJ ring-4 C53 NO +IHJ ring-4 N54 NO +IHJ ring-4 C55 NO +IHJ ring-4 C56 NO +IHJ ring-5 C05 YES +IHJ ring-5 N06 YES +IHJ ring-5 C07 YES +IHJ ring-5 C08 YES +IHJ ring-5 C09 YES +IHJ ring-5 N10 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -IHJ SMILES ACDLabs 10.04 N#Cc3nc1c(ncn1C2CCCC2)c(n3)Nc5ccccc5OCCCN4CCN(CC4)C -IHJ SMILES_CANONICAL CACTVS 3.341 CN1CCN(CCCOc2ccccc2Nc3nc(nc4n(cnc34)C5CCCC5)C#N)CC1 -IHJ SMILES CACTVS 3.341 CN1CCN(CCCOc2ccccc2Nc3nc(nc4n(cnc34)C5CCCC5)C#N)CC1 -IHJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN1CCN(CC1)CCCOc2ccccc2Nc3c4c(nc(n3)C#N)n(cn4)C5CCCC5 -IHJ SMILES "OpenEye OEToolkits" 1.5.0 CN1CCN(CC1)CCCOc2ccccc2Nc3c4c(nc(n3)C#N)n(cn4)C5CCCC5 -IHJ InChI InChI 1.03 InChI=1S/C25H32N8O/c1-31-12-14-32(15-13-31)11-6-16-34-21-10-5-4-9-20(21)28-24-23-25(30-22(17-26)29-24)33(18-27-23)19-7-2-3-8-19/h4-5,9-10,18-19H,2-3,6-8,11-16H2,1H3,(H,28,29,30) -IHJ InChIKey InChI 1.03 VWGLHPDSAYQVRM-UHFFFAOYSA-N +IHJ SMILES ACDLabs 10.04 "N#Cc3nc1c(ncn1C2CCCC2)c(n3)Nc5ccccc5OCCCN4CCN(CC4)C" +IHJ SMILES_CANONICAL CACTVS 3.341 "CN1CCN(CCCOc2ccccc2Nc3nc(nc4n(cnc34)C5CCCC5)C#N)CC1" +IHJ SMILES CACTVS 3.341 "CN1CCN(CCCOc2ccccc2Nc3nc(nc4n(cnc34)C5CCCC5)C#N)CC1" +IHJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1CCN(CC1)CCCOc2ccccc2Nc3c4c(nc(n3)C#N)n(cn4)C5CCCC5" +IHJ SMILES "OpenEye OEToolkits" 1.5.0 "CN1CCN(CC1)CCCOc2ccccc2Nc3c4c(nc(n3)C#N)n(cn4)C5CCCC5" +IHJ InChI InChI 1.03 "InChI=1S/C25H32N8O/c1-31-12-14-32(15-13-31)11-6-16-34-21-10-5-4-9-20(21)28-24-23-25(30-22(17-26)29-24)33(18-27-23)19-7-2-3-8-19/h4-5,9-10,18-19H,2-3,6-8,11-16H2,1H3,(H,28,29,30)" +IHJ InChIKey InChI 1.03 VWGLHPDSAYQVRM-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -IHJ acedrg 243 "dictionary generator" -IHJ acedrg_database 11 "data source" -IHJ rdkit 2017.03.2 "Chemoinformatics tool" -IHJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IHJ acedrg 326 "dictionary generator" +IHJ acedrg_database 12 "data source" +IHJ rdkit 2023.03.3 "Chemoinformatics tool" +IHJ servalcat 0.4.120 'optimization tool' diff --git a/i/IIB.cif b/i/IIB.cif index ec296a96f..ad60220fe 100644 --- a/i/IIB.cif +++ b/i/IIB.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,161 +7,232 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -IIB IIB 1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-3-CYANO-N-(1-ISOPROPYLPIPERIDIN-4-YL)-7-METHYL-1H-INDOLE-2-CARBOXAMIDE NON-POLYMER 64 36 . -# +IIB IIB "1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-3-CYANO-N-(1-ISOPROPYLPIPERIDIN-4-YL)-7-METHYL-1H-INDOLE-2-CARBOXAMIDE" NON-POLYMER 64 36 . + data_comp_IIB -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -IIB C1 C CR16 0 1.853 7.166 25.179 -IIB C2 C CR6 0 2.835 7.450 24.216 -IIB C3 C CR56 0 3.512 6.326 23.688 -IIB C4 C CR56 0 3.205 5.018 24.119 -IIB C5 C CR16 0 2.216 4.798 25.084 -IIB C6 C CR16 0 1.547 5.879 25.606 -IIB N7 N NR5 0 4.521 6.225 22.730 -IIB C8 C CR5 0 4.856 4.888 22.552 -IIB C9 C CR5 0 4.057 4.124 23.403 -IIB C10 C C 0 5.894 4.386 21.634 -IIB N11 N NH1 0 5.520 3.414 20.768 -IIB C12 C CH1 0 6.439 2.690 19.893 -IIB C13 C CH2 0 6.058 1.221 19.798 -IIB C14 C CH2 0 7.004 0.485 18.859 -IIB N15 N NT 0 7.016 1.075 17.503 -IIB C16 C CH2 0 7.401 2.499 17.597 -IIB C17 C CH2 0 6.460 3.290 18.496 -IIB C27 C CH1 0 7.835 0.330 16.504 -IIB C28 C CH3 0 7.618 0.872 15.095 -IIB C32 C CH3 0 7.670 -1.188 16.545 -IIB C37 C CH2 0 5.165 7.324 22.010 -IIB C38 C CR5 0 6.358 7.862 22.745 -IIB N41 N NRD5 0 6.999 8.899 22.285 -IIB O42 O O2 0 8.057 9.147 23.190 -IIB C43 C CR5 0 7.999 8.220 24.176 -IIB C44 C CR15 0 6.951 7.401 23.928 -IIB C45 C CR5 0 8.981 8.257 25.231 -IIB S46 S S2 0 10.179 9.418 25.230 -IIB C47 C CR5 0 10.892 8.888 26.637 -IIB C48 C CR15 0 10.238 7.813 27.148 -IIB C49 C CR15 0 9.117 7.436 26.331 -IIB CL50 CL CL 0 12.259 9.678 27.253 -IIB O56 O O 0 7.056 4.816 21.692 -IIB C7 C CSP 0 4.078 2.706 23.532 -IIB N1 N NSP 0 4.136 1.563 23.638 -IIB C11 C CH3 0 3.070 8.893 23.842 -IIB H1 H H 0 1.374 7.890 25.559 -IIB H5 H H 0 2.015 3.931 25.367 -IIB H6 H H 0 0.879 5.748 26.256 -IIB H11 H H 0 4.673 3.209 20.721 -IIB H12 H H 0 7.359 2.746 20.272 -IIB H131 H H 0 6.098 0.814 20.691 -IIB H132 H H 0 5.137 1.141 19.467 -IIB H141 H H 0 6.725 -0.445 18.812 -IIB H142 H H 0 7.904 0.509 19.226 -IIB H161 H H 0 7.396 2.903 16.713 -IIB H162 H H 0 8.306 2.562 17.948 -IIB H171 H H 0 6.757 4.225 18.543 -IIB H172 H H 0 5.553 3.276 18.118 -IIB H27 H H 0 8.778 0.520 16.743 -IIB H281 H H 0 6.696 1.169 14.998 -IIB H282 H H 0 7.803 0.183 14.435 -IIB H283 H H 0 8.214 1.626 14.942 -IIB H321 H H 0 6.727 -1.411 16.633 -IIB H322 H H 0 8.159 -1.550 17.304 -IIB H323 H H 0 8.018 -1.584 15.728 -IIB H371 H H 0 4.525 8.043 21.862 -IIB H372 H H 0 5.454 7.011 21.129 -IIB H44 H H 0 6.676 6.668 24.450 -IIB H48 H H 0 10.484 7.366 27.940 -IIB H49 H H 0 8.547 6.713 26.530 -IIB H111 H H 0 4.017 9.096 23.905 -IIB H112 H H 0 2.581 9.475 24.445 -IIB H113 H H 0 2.765 9.048 22.933 +IIB C1 C1 C CR16 0 1.856 7.239 25.343 +IIB C2 C2 C CR6 0 2.792 7.553 24.356 +IIB C3 C3 C CR56 0 3.433 6.447 23.745 +IIB C4 C4 C CR56 0 3.124 5.119 24.132 +IIB C5 C5 C CR16 0 2.177 4.872 25.128 +IIB C6 C6 C CR16 0 1.551 5.938 25.724 +IIB N7 N7 N NH0 0 4.414 6.361 22.738 +IIB C8 C8 C CR5 0 4.681 5.016 22.455 +IIB C9 C9 C CR5 0 3.925 4.238 23.346 +IIB C10 C10 C C 0 5.713 4.533 21.496 +IIB N11 N11 N NH1 0 5.463 3.375 20.832 +IIB C12 C12 C CH1 0 6.431 2.686 19.975 +IIB C13 C13 C CH2 0 6.295 1.165 20.035 +IIB C14 C14 C CH2 0 7.263 0.490 19.067 +IIB N15 N15 N N30 0 7.081 0.954 17.669 +IIB C16 C16 C CH2 0 7.197 2.429 17.573 +IIB C17 C17 C CH2 0 6.279 3.175 18.538 +IIB C27 C27 C CH1 0 7.723 0.094 16.615 +IIB C28 C28 C CH3 0 8.334 0.699 15.318 +IIB C32 C32 C CH3 0 6.847 -1.125 16.236 +IIB C37 C37 C CH2 0 5.039 7.469 22.012 +IIB C38 C38 C CR5 0 6.229 8.010 22.731 +IIB N41 N41 N N20 0 6.703 9.193 22.454 +IIB O42 O42 O O 0 7.816 9.391 23.308 +IIB C43 C43 C CR5 0 7.949 8.279 24.069 +IIB C44 C44 C CR15 0 6.962 7.402 23.721 +IIB C45 C45 C CR5 0 9.026 8.183 25.067 +IIB S46 S46 S S2 0 10.163 9.430 25.351 +IIB C47 C47 C CR5 0 10.980 8.550 26.574 +IIB C48 C48 C CR15 0 10.418 7.327 26.782 +IIB C49 C49 C CR15 0 9.294 7.107 25.921 +IIB CL50 CL50 CL CL 0 12.336 9.225 27.377 +IIB O56 O56 O O 0 6.805 5.117 21.403 +IIB C7 C7 C CSP 0 3.893 2.812 23.457 +IIB N1 N1 N NSP 0 3.869 1.673 23.546 +IIB C11 C11 C CH3 0 3.007 9.022 24.068 +IIB H1 H1 H H 0 1.403 7.951 25.779 +IIB H5 H5 H H 0 1.972 3.995 25.381 +IIB H6 H6 H H 0 0.909 5.786 26.396 +IIB H11 H11 H H 0 4.655 3.051 20.866 +IIB H12 H12 H H 0 7.348 2.922 20.288 +IIB H131 H131 H H 0 5.370 0.907 19.811 +IIB H132 H132 H H 0 6.482 0.857 20.953 +IIB H141 H141 H H 0 7.120 -0.472 19.115 +IIB H142 H142 H H 0 8.180 0.665 19.351 +IIB H161 H161 H H 0 6.970 2.715 16.672 +IIB H162 H162 H H 0 8.122 2.692 17.742 +IIB H171 H171 H H 0 6.486 4.138 18.502 +IIB H172 H172 H H 0 5.342 3.059 18.251 +IIB H27 H27 H H 0 8.524 -0.319 17.031 +IIB H281 H281 H H 0 7.631 1.117 14.790 +IIB H282 H282 H H 0 8.754 -0.004 14.791 +IIB H283 H283 H H 0 9.005 1.364 15.547 +IIB H321 H321 H H 0 6.508 -1.549 17.041 +IIB H322 H322 H H 0 7.379 -1.770 15.737 +IIB H323 H323 H H 0 6.097 -0.833 15.689 +IIB H371 H371 H H 0 4.387 8.189 21.855 +IIB H372 H372 H H 0 5.304 7.182 21.105 +IIB H44 H44 H H 0 6.816 6.550 24.091 +IIB H48 H48 H H 0 10.736 6.709 27.416 +IIB H49 H49 H H 0 8.779 6.316 25.922 +IIB H111 H111 H H 0 3.948 9.237 24.166 +IIB H112 H112 H H 0 2.493 9.569 24.683 +IIB H113 H113 H H 0 2.727 9.216 23.160 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +IIB C1 C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +IIB C2 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(CH3){1|C<4>,1|H<1>,3|C<3>} +IIB C3 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]C){1|C<2>,2|C<3>,2|H<1>} +IIB C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|C<4>} +IIB C5 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +IIB C6 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<4>,2|C<3>} +IIB N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[5a]HH){1|C<2>,1|C<4>,2|C<3>} +IIB C8 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CNO){2|C<3>} +IIB C9 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CN){1|C<4>,1|H<1>,2|C<3>} +IIB C10 C(C[5a]C[5a]N[5a])(NC[6]H)(O) +IIB N11 N(C[6]C[6]2H)(CC[5a]O)(H) +IIB C12 C[6](C[6]C[6]HH)2(NCH)(H){1|N<3>,4|H<1>} +IIB C13 C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +IIB C14 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +IIB N15 N[6](C[6]C[6]HH)2(CCCH){1|C<4>,4|H<1>} +IIB C16 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +IIB C17 C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +IIB C27 C(N[6]C[6]2)(CH3)2(H) +IIB C28 C(CN[6]CH)(H)3 +IIB C32 C(CN[6]CH)(H)3 +IIB C37 C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(H)2 +IIB C38 C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CN[5a]HH){1|C<3>} +IIB N41 N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<3>,1|H<1>} +IIB O42 O[5a](C[5a]C[5a]2)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|S<2>} +IIB C43 C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(O[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>} +IIB C44 C[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C)(H){1|C<3>,1|S<2>} +IIB C45 C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Cl<1>,1|C<3>,1|N<2>,2|H<1>} +IIB S46 S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]2){1|C<3>,1|O<2>,2|H<1>} +IIB C47 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|C<3>,1|H<1>} +IIB C48 C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(H){1|C<3>} +IIB C49 C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|Cl<1>,1|C<3>,1|O<2>} +IIB CL50 Cl(C[5a]C[5a]S[5a]) +IIB O56 O(CC[5a]N) +IIB C7 C(C[5a]C[5a,6a]C[5a])(N) +IIB N1 N(CC[5a]) +IIB C11 C(C[6a]C[5a,6a]C[6a])(H)3 +IIB H1 H(C[6a]C[6a]2) +IIB H5 H(C[6a]C[5a,6a]C[6a]) +IIB H6 H(C[6a]C[6a]2) +IIB H11 H(NC[6]C) +IIB H12 H(C[6]C[6]2N) +IIB H131 H(C[6]C[6]2H) +IIB H132 H(C[6]C[6]2H) +IIB H141 H(C[6]C[6]N[6]H) +IIB H142 H(C[6]C[6]N[6]H) +IIB H161 H(C[6]C[6]N[6]H) +IIB H162 H(C[6]C[6]N[6]H) +IIB H171 H(C[6]C[6]2H) +IIB H172 H(C[6]C[6]2H) +IIB H27 H(CN[6]CC) +IIB H281 H(CCHH) +IIB H282 H(CCHH) +IIB H283 H(CCHH) +IIB H321 H(CCHH) +IIB H322 H(CCHH) +IIB H323 H(CCHH) +IIB H371 H(CC[5a]N[5a]H) +IIB H372 H(CC[5a]N[5a]H) +IIB H44 H(C[5a]C[5a]2) +IIB H48 H(C[5a]C[5a]2) +IIB H49 H(C[5a]C[5a]2) +IIB H111 H(CC[6a]HH) +IIB H112 H(CC[6a]HH) +IIB H113 H(CC[6a]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -IIB C1 C2 DOUBLE y 1.394 0.0134 1.394 0.0134 -IIB C1 C6 SINGLE y 1.391 0.0110 1.391 0.0110 -IIB C2 C3 SINGLE y 1.399 0.0100 1.399 0.0100 -IIB C2 C11 SINGLE n 1.506 0.0100 1.506 0.0100 -IIB C3 C4 DOUBLE y 1.403 0.0100 1.403 0.0100 -IIB C3 N7 SINGLE y 1.382 0.0100 1.382 0.0100 -IIB C4 C5 SINGLE y 1.396 0.0100 1.396 0.0100 -IIB C4 C9 SINGLE y 1.433 0.0100 1.433 0.0100 -IIB C5 C6 DOUBLE y 1.376 0.0100 1.376 0.0100 -IIB N7 C8 SINGLE y 1.383 0.0100 1.383 0.0100 -IIB N7 C37 SINGLE n 1.458 0.0100 1.458 0.0100 -IIB C8 C9 DOUBLE y 1.408 0.0200 1.408 0.0200 -IIB C8 C10 SINGLE n 1.470 0.0109 1.470 0.0109 -IIB C9 C7 SINGLE n 1.424 0.0100 1.424 0.0100 -IIB C10 N11 SINGLE n 1.349 0.0100 1.349 0.0100 -IIB C10 O56 DOUBLE n 1.239 0.0100 1.239 0.0100 -IIB N11 C12 SINGLE n 1.458 0.0100 1.458 0.0100 -IIB C12 C13 SINGLE n 1.522 0.0100 1.522 0.0100 -IIB C12 C17 SINGLE n 1.522 0.0100 1.522 0.0100 -IIB C13 C14 SINGLE n 1.517 0.0183 1.517 0.0183 -IIB C14 N15 SINGLE n 1.465 0.0124 1.465 0.0124 -IIB N15 C16 SINGLE n 1.465 0.0124 1.465 0.0124 -IIB N15 C27 SINGLE n 1.480 0.0100 1.480 0.0100 -IIB C16 C17 SINGLE n 1.517 0.0183 1.517 0.0183 -IIB C27 C28 SINGLE n 1.516 0.0148 1.516 0.0148 -IIB C27 C32 SINGLE n 1.516 0.0148 1.516 0.0148 -IIB C37 C38 SINGLE n 1.500 0.0100 1.500 0.0100 -IIB C38 N41 DOUBLE y 1.303 0.0100 1.303 0.0100 -IIB C38 C44 SINGLE y 1.401 0.0113 1.401 0.0113 -IIB N41 O42 SINGLE y 1.414 0.0100 1.414 0.0100 -IIB O42 C43 SINGLE y 1.354 0.0100 1.354 0.0100 -IIB C43 C44 DOUBLE y 1.353 0.0115 1.353 0.0115 -IIB C43 C45 SINGLE n 1.440 0.0100 1.440 0.0100 -IIB C45 S46 SINGLE y 1.695 0.0200 1.695 0.0200 -IIB C45 C49 DOUBLE y 1.363 0.0200 1.363 0.0200 -IIB S46 C47 SINGLE y 1.695 0.0200 1.695 0.0200 -IIB C47 C48 DOUBLE y 1.343 0.0200 1.343 0.0200 -IIB C47 CL50 SINGLE n 1.695 0.0100 1.695 0.0100 -IIB C48 C49 SINGLE y 1.413 0.0154 1.413 0.0154 -IIB C7 N1 TRIPLE n 1.149 0.0200 1.149 0.0200 -IIB C1 H1 SINGLE n 1.082 0.0130 0.948 0.0200 -IIB C5 H5 SINGLE n 1.082 0.0130 0.934 0.0100 -IIB C6 H6 SINGLE n 1.082 0.0130 0.941 0.0128 -IIB N11 H11 SINGLE n 1.016 0.0100 0.871 0.0200 -IIB C12 H12 SINGLE n 1.089 0.0100 0.997 0.0100 -IIB C13 H131 SINGLE n 1.089 0.0100 0.982 0.0100 -IIB C13 H132 SINGLE n 1.089 0.0100 0.982 0.0100 -IIB C14 H141 SINGLE n 1.089 0.0100 0.973 0.0129 -IIB C14 H142 SINGLE n 1.089 0.0100 0.973 0.0129 -IIB C16 H161 SINGLE n 1.089 0.0100 0.973 0.0129 -IIB C16 H162 SINGLE n 1.089 0.0100 0.973 0.0129 -IIB C17 H171 SINGLE n 1.089 0.0100 0.982 0.0100 -IIB C17 H172 SINGLE n 1.089 0.0100 0.982 0.0100 -IIB C27 H27 SINGLE n 1.089 0.0100 0.991 0.0164 -IIB C28 H281 SINGLE n 1.089 0.0100 0.973 0.0146 -IIB C28 H282 SINGLE n 1.089 0.0100 0.973 0.0146 -IIB C28 H283 SINGLE n 1.089 0.0100 0.973 0.0146 -IIB C32 H321 SINGLE n 1.089 0.0100 0.973 0.0146 -IIB C32 H322 SINGLE n 1.089 0.0100 0.973 0.0146 -IIB C32 H323 SINGLE n 1.089 0.0100 0.973 0.0146 -IIB C37 H371 SINGLE n 1.089 0.0100 0.979 0.0148 -IIB C37 H372 SINGLE n 1.089 0.0100 0.979 0.0148 -IIB C44 H44 SINGLE n 1.082 0.0130 0.942 0.0154 -IIB C48 H48 SINGLE n 1.082 0.0130 0.942 0.0153 -IIB C49 H49 SINGLE n 1.082 0.0130 0.942 0.0154 -IIB C11 H111 SINGLE n 1.089 0.0100 0.971 0.0120 -IIB C11 H112 SINGLE n 1.089 0.0100 0.971 0.0120 -IIB C11 H113 SINGLE n 1.089 0.0100 0.971 0.0120 +IIB C1 C2 DOUBLE y 1.391 0.0119 1.391 0.0119 +IIB C1 C6 SINGLE y 1.395 0.0112 1.395 0.0112 +IIB C2 C3 SINGLE y 1.401 0.0100 1.401 0.0100 +IIB C2 C11 SINGLE n 1.506 0.0100 1.506 0.0100 +IIB C3 C4 DOUBLE y 1.410 0.0146 1.410 0.0146 +IIB C3 N7 SINGLE y 1.390 0.0108 1.390 0.0108 +IIB C4 C5 SINGLE y 1.397 0.0100 1.397 0.0100 +IIB C4 C9 SINGLE y 1.432 0.0100 1.432 0.0100 +IIB C5 C6 DOUBLE y 1.379 0.0113 1.379 0.0113 +IIB N7 C8 SINGLE y 1.389 0.0101 1.389 0.0101 +IIB N7 C37 SINGLE n 1.457 0.0100 1.457 0.0100 +IIB C8 C9 DOUBLE y 1.400 0.0200 1.400 0.0200 +IIB C8 C10 SINGLE n 1.474 0.0122 1.474 0.0122 +IIB C9 C7 SINGLE n 1.430 0.0100 1.430 0.0100 +IIB C10 N11 SINGLE n 1.349 0.0100 1.349 0.0100 +IIB C10 O56 DOUBLE n 1.239 0.0100 1.239 0.0100 +IIB N11 C12 SINGLE n 1.458 0.0100 1.458 0.0100 +IIB C12 C13 SINGLE n 1.518 0.0136 1.518 0.0136 +IIB C12 C17 SINGLE n 1.518 0.0136 1.518 0.0136 +IIB C13 C14 SINGLE n 1.520 0.0101 1.520 0.0101 +IIB C14 N15 SINGLE n 1.458 0.0114 1.458 0.0114 +IIB N15 C16 SINGLE n 1.458 0.0114 1.458 0.0114 +IIB N15 C27 SINGLE n 1.482 0.0100 1.482 0.0100 +IIB C16 C17 SINGLE n 1.520 0.0101 1.520 0.0101 +IIB C27 C28 SINGLE n 1.517 0.0200 1.517 0.0200 +IIB C27 C32 SINGLE n 1.517 0.0200 1.517 0.0200 +IIB C37 C38 SINGLE n 1.491 0.0100 1.491 0.0100 +IIB C38 N41 DOUBLE y 1.302 0.0100 1.302 0.0100 +IIB C38 C44 SINGLE y 1.365 0.0200 1.365 0.0200 +IIB N41 O42 SINGLE y 1.416 0.0106 1.416 0.0106 +IIB O42 C43 SINGLE y 1.356 0.0100 1.356 0.0100 +IIB C43 C44 DOUBLE y 1.375 0.0200 1.375 0.0200 +IIB C43 C45 SINGLE n 1.471 0.0200 1.471 0.0200 +IIB C45 S46 SINGLE y 1.720 0.0181 1.720 0.0181 +IIB C45 C49 DOUBLE y 1.397 0.0200 1.397 0.0200 +IIB S46 C47 SINGLE y 1.716 0.0100 1.716 0.0100 +IIB C47 C48 DOUBLE y 1.356 0.0200 1.356 0.0200 +IIB C47 CL50 SINGLE n 1.715 0.0100 1.715 0.0100 +IIB C48 C49 SINGLE y 1.422 0.0200 1.422 0.0200 +IIB C7 N1 TRIPLE n 1.143 0.0100 1.143 0.0100 +IIB C1 H1 SINGLE n 1.085 0.0150 0.950 0.0200 +IIB C5 H5 SINGLE n 1.085 0.0150 0.936 0.0100 +IIB C6 H6 SINGLE n 1.085 0.0150 0.942 0.0156 +IIB N11 H11 SINGLE n 1.013 0.0120 0.871 0.0200 +IIB C12 H12 SINGLE n 1.092 0.0100 0.997 0.0100 +IIB C13 H131 SINGLE n 1.092 0.0100 0.986 0.0100 +IIB C13 H132 SINGLE n 1.092 0.0100 0.986 0.0100 +IIB C14 H141 SINGLE n 1.092 0.0100 0.973 0.0187 +IIB C14 H142 SINGLE n 1.092 0.0100 0.973 0.0187 +IIB C16 H161 SINGLE n 1.092 0.0100 0.973 0.0187 +IIB C16 H162 SINGLE n 1.092 0.0100 0.973 0.0187 +IIB C17 H171 SINGLE n 1.092 0.0100 0.986 0.0100 +IIB C17 H172 SINGLE n 1.092 0.0100 0.986 0.0100 +IIB C27 H27 SINGLE n 1.092 0.0100 0.991 0.0164 +IIB C28 H281 SINGLE n 1.092 0.0100 0.972 0.0156 +IIB C28 H282 SINGLE n 1.092 0.0100 0.972 0.0156 +IIB C28 H283 SINGLE n 1.092 0.0100 0.972 0.0156 +IIB C32 H321 SINGLE n 1.092 0.0100 0.972 0.0156 +IIB C32 H322 SINGLE n 1.092 0.0100 0.972 0.0156 +IIB C32 H323 SINGLE n 1.092 0.0100 0.972 0.0156 +IIB C37 H371 SINGLE n 1.092 0.0100 0.990 0.0176 +IIB C37 H372 SINGLE n 1.092 0.0100 0.990 0.0176 +IIB C44 H44 SINGLE n 1.085 0.0150 0.940 0.0147 +IIB C48 H48 SINGLE n 1.085 0.0150 0.940 0.0139 +IIB C49 H49 SINGLE n 1.085 0.0150 0.944 0.0200 +IIB C11 H111 SINGLE n 1.092 0.0100 0.970 0.0125 +IIB C11 H112 SINGLE n 1.092 0.0100 0.970 0.0125 +IIB C11 H113 SINGLE n 1.092 0.0100 0.970 0.0125 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -170,127 +240,128 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -IIB C2 C1 C6 123.353 1.50 -IIB C2 C1 H1 118.200 1.50 -IIB C6 C1 H1 118.446 1.50 -IIB C1 C2 C3 114.920 1.50 -IIB C1 C2 C11 120.553 1.64 -IIB C3 C2 C11 124.527 1.50 -IIB C2 C3 C4 122.038 1.50 -IIB C2 C3 N7 129.664 1.50 -IIB C4 C3 N7 108.298 1.50 -IIB C3 C4 C5 119.496 1.50 -IIB C3 C4 C9 107.364 1.50 -IIB C5 C4 C9 133.140 1.50 -IIB C4 C5 C6 119.015 1.50 -IIB C4 C5 H5 120.406 1.50 -IIB C6 C5 H5 120.578 1.50 -IIB C1 C6 C5 121.176 1.50 -IIB C1 C6 H6 119.395 1.50 -IIB C5 C6 H6 119.430 1.50 -IIB C3 N7 C8 108.594 1.50 -IIB C3 N7 C37 125.073 1.75 -IIB C8 N7 C37 126.332 2.00 -IIB N7 C8 C9 107.409 1.50 -IIB N7 C8 C10 124.101 1.50 -IIB C9 C8 C10 128.490 3.00 -IIB C4 C9 C8 108.335 1.50 -IIB C4 C9 C7 126.042 1.50 -IIB C8 C9 C7 125.623 2.00 -IIB C8 C10 N11 116.028 1.50 -IIB C8 C10 O56 121.729 1.50 -IIB N11 C10 O56 122.243 1.50 -IIB C10 N11 C12 123.555 1.50 -IIB C10 N11 H11 118.238 1.50 -IIB C12 N11 H11 118.207 1.50 -IIB N11 C12 C13 110.728 1.50 -IIB N11 C12 C17 110.728 1.50 -IIB N11 C12 H12 108.344 1.50 -IIB C13 C12 C17 110.184 1.50 -IIB C13 C12 H12 108.389 1.50 -IIB C17 C12 H12 108.389 1.50 -IIB C12 C13 C14 110.724 1.50 -IIB C12 C13 H131 109.485 1.50 -IIB C12 C13 H132 109.485 1.50 -IIB C14 C13 H131 109.507 1.50 -IIB C14 C13 H132 109.507 1.50 -IIB H131 C13 H132 108.048 1.50 -IIB C13 C14 N15 111.082 1.50 -IIB C13 C14 H141 109.494 1.50 -IIB C13 C14 H142 109.494 1.50 -IIB N15 C14 H141 109.490 1.50 -IIB N15 C14 H142 109.490 1.50 -IIB H141 C14 H142 108.159 1.50 -IIB C14 N15 C16 109.128 1.50 -IIB C14 N15 C27 111.960 2.41 -IIB C16 N15 C27 111.960 2.41 -IIB N15 C16 C17 111.082 1.50 -IIB N15 C16 H161 109.490 1.50 -IIB N15 C16 H162 109.490 1.50 -IIB C17 C16 H161 109.494 1.50 -IIB C17 C16 H162 109.494 1.50 -IIB H161 C16 H162 108.159 1.50 -IIB C12 C17 C16 110.724 1.50 -IIB C12 C17 H171 109.485 1.50 -IIB C12 C17 H172 109.485 1.50 -IIB C16 C17 H171 109.507 1.50 -IIB C16 C17 H172 109.507 1.50 -IIB H171 C17 H172 108.048 1.50 -IIB N15 C27 C28 111.668 2.75 -IIB N15 C27 C32 111.668 2.75 -IIB N15 C27 H27 106.953 1.98 -IIB C28 C27 C32 112.462 1.51 -IIB C28 C27 H27 107.768 1.50 -IIB C32 C27 H27 107.768 1.50 -IIB C27 C28 H281 109.626 1.50 -IIB C27 C28 H282 109.626 1.50 -IIB C27 C28 H283 109.626 1.50 -IIB H281 C28 H282 109.406 1.50 -IIB H281 C28 H283 109.406 1.50 -IIB H282 C28 H283 109.406 1.50 -IIB C27 C32 H321 109.626 1.50 -IIB C27 C32 H322 109.626 1.50 -IIB C27 C32 H323 109.626 1.50 -IIB H321 C32 H322 109.406 1.50 -IIB H321 C32 H323 109.406 1.50 -IIB H322 C32 H323 109.406 1.50 -IIB N7 C37 C38 112.034 1.50 -IIB N7 C37 H371 109.108 1.50 -IIB N7 C37 H372 109.108 1.50 -IIB C38 C37 H371 108.978 1.50 -IIB C38 C37 H372 108.978 1.50 -IIB H371 C37 H372 107.843 1.50 -IIB C37 C38 N41 120.312 2.54 -IIB C37 C38 C44 129.147 2.45 -IIB N41 C38 C44 110.542 1.50 -IIB C38 N41 O42 106.192 1.50 -IIB N41 O42 C43 108.271 1.50 -IIB O42 C43 C44 108.564 1.50 -IIB O42 C43 C45 117.943 1.70 -IIB C44 C43 C45 133.493 2.30 -IIB C38 C44 C43 106.431 1.50 -IIB C38 C44 H44 126.920 1.50 -IIB C43 C44 H44 126.649 1.50 -IIB C43 C45 S46 119.750 3.00 -IIB C43 C45 C49 131.892 2.30 -IIB S46 C45 C49 108.358 3.00 -IIB C45 S46 C47 108.358 3.00 -IIB S46 C47 C48 108.358 3.00 -IIB S46 C47 CL50 122.191 3.00 -IIB C48 C47 CL50 129.451 2.18 -IIB C47 C48 C49 107.395 1.50 -IIB C47 C48 H48 126.667 1.50 -IIB C49 C48 H48 125.937 1.50 -IIB C45 C49 C48 107.531 1.50 -IIB C45 C49 H49 126.619 1.50 -IIB C48 C49 H49 125.850 1.50 -IIB C9 C7 N1 178.257 1.50 -IIB C2 C11 H111 109.609 1.50 -IIB C2 C11 H112 109.609 1.50 -IIB C2 C11 H113 109.609 1.50 -IIB H111 C11 H112 109.424 1.50 -IIB H111 C11 H113 109.424 1.50 -IIB H112 C11 H113 109.424 1.50 +IIB C2 C1 C6 122.900 1.50 +IIB C2 C1 H1 118.386 1.50 +IIB C6 C1 H1 118.713 1.50 +IIB C1 C2 C3 115.028 1.50 +IIB C1 C2 C11 120.859 2.52 +IIB C3 C2 C11 124.112 1.50 +IIB C2 C3 C4 122.655 1.50 +IIB C2 C3 N7 129.011 1.50 +IIB C4 C3 N7 108.335 1.50 +IIB C3 C4 C5 119.456 1.50 +IIB C3 C4 C9 107.362 1.50 +IIB C5 C4 C9 133.182 1.50 +IIB C4 C5 C6 118.835 1.50 +IIB C4 C5 H5 120.468 1.50 +IIB C6 C5 H5 120.697 1.50 +IIB C1 C6 C5 121.126 1.50 +IIB C1 C6 H6 119.441 1.50 +IIB C5 C6 H6 119.433 1.50 +IIB C3 N7 C8 108.543 1.50 +IIB C3 N7 C37 125.403 1.50 +IIB C8 N7 C37 126.054 3.00 +IIB N7 C8 C9 107.475 1.79 +IIB N7 C8 C10 123.977 1.50 +IIB C9 C8 C10 128.549 3.00 +IIB C4 C9 C8 108.286 1.50 +IIB C4 C9 C7 125.611 1.50 +IIB C8 C9 C7 126.104 3.00 +IIB C8 C10 N11 116.021 1.50 +IIB C8 C10 O56 121.743 2.26 +IIB N11 C10 O56 122.236 1.50 +IIB C10 N11 C12 123.555 1.50 +IIB C10 N11 H11 118.238 1.50 +IIB C12 N11 H11 118.207 1.50 +IIB N11 C12 C13 110.728 1.99 +IIB N11 C12 C17 110.728 1.99 +IIB N11 C12 H12 108.344 1.50 +IIB C13 C12 C17 110.230 1.50 +IIB C13 C12 H12 108.438 1.50 +IIB C17 C12 H12 108.438 1.50 +IIB C12 C13 C14 110.724 1.50 +IIB C12 C13 H131 109.481 1.50 +IIB C12 C13 H132 109.481 1.50 +IIB C14 C13 H131 109.588 1.50 +IIB C14 C13 H132 109.588 1.50 +IIB H131 C13 H132 108.077 1.50 +IIB C13 C14 N15 111.017 1.50 +IIB C13 C14 H141 109.461 1.50 +IIB C13 C14 H142 109.461 1.50 +IIB N15 C14 H141 109.436 1.50 +IIB N15 C14 H142 109.436 1.50 +IIB H141 C14 H142 108.220 1.50 +IIB C14 N15 C16 110.336 1.50 +IIB C14 N15 C27 113.125 3.00 +IIB C16 N15 C27 113.125 3.00 +IIB N15 C16 C17 111.017 1.50 +IIB N15 C16 H161 109.436 1.50 +IIB N15 C16 H162 109.436 1.50 +IIB C17 C16 H161 109.461 1.50 +IIB C17 C16 H162 109.461 1.50 +IIB H161 C16 H162 108.220 1.50 +IIB C12 C17 C16 110.724 1.50 +IIB C12 C17 H171 109.481 1.50 +IIB C12 C17 H172 109.481 1.50 +IIB C16 C17 H171 109.588 1.50 +IIB C16 C17 H172 109.588 1.50 +IIB H171 C17 H172 108.077 1.50 +IIB N15 C27 C28 112.967 3.00 +IIB N15 C27 C32 112.967 3.00 +IIB N15 C27 H27 106.949 1.74 +IIB C28 C27 C32 113.519 3.00 +IIB C28 C27 H27 106.659 3.00 +IIB C32 C27 H27 106.659 3.00 +IIB C27 C28 H281 109.559 1.50 +IIB C27 C28 H282 109.559 1.50 +IIB C27 C28 H283 109.559 1.50 +IIB H281 C28 H282 109.419 1.50 +IIB H281 C28 H283 109.419 1.50 +IIB H282 C28 H283 109.419 1.50 +IIB C27 C32 H321 109.559 1.50 +IIB C27 C32 H322 109.559 1.50 +IIB C27 C32 H323 109.559 1.50 +IIB H321 C32 H322 109.419 1.50 +IIB H321 C32 H323 109.419 1.50 +IIB H322 C32 H323 109.419 1.50 +IIB N7 C37 C38 112.248 1.50 +IIB N7 C37 H371 108.778 2.52 +IIB N7 C37 H372 108.778 2.52 +IIB C38 C37 H371 109.568 1.50 +IIB C38 C37 H372 109.568 1.50 +IIB H371 C37 H372 108.572 3.00 +IIB C37 C38 N41 120.950 3.00 +IIB C37 C38 C44 128.627 3.00 +IIB N41 C38 C44 110.423 1.50 +IIB C38 N41 O42 106.053 1.50 +IIB N41 O42 C43 108.277 1.50 +IIB O42 C43 C44 108.985 1.50 +IIB O42 C43 C45 118.364 2.55 +IIB C44 C43 C45 132.651 3.00 +IIB C38 C44 C43 106.268 1.50 +IIB C38 C44 H44 127.118 1.50 +IIB C43 C44 H44 126.609 1.50 +IIB C43 C45 S46 122.135 3.00 +IIB C43 C45 C49 127.686 1.62 +IIB S46 C45 C49 110.180 1.50 +IIB C45 S46 C47 95.407 1.50 +IIB S46 C47 C48 112.066 1.50 +IIB S46 C47 CL50 120.520 1.50 +IIB C48 C47 CL50 127.414 1.50 +IIB C47 C48 C49 110.785 1.50 +IIB C47 C48 H48 123.858 1.50 +IIB C49 C48 H48 125.357 2.30 +IIB C45 C49 C48 111.562 3.00 +IIB C45 C49 H49 123.519 2.03 +IIB C48 C49 H49 124.918 2.30 +IIB C9 C7 N1 180.000 3.00 +IIB C2 C11 H111 109.548 1.50 +IIB C2 C11 H112 109.548 1.50 +IIB C2 C11 H113 109.548 1.50 +IIB H111 C11 H112 109.392 1.50 +IIB H111 C11 H113 109.392 1.50 +IIB H112 C11 H113 109.392 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -301,43 +372,43 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -IIB const_sp2_sp2_2 C6 C1 C2 C11 180.000 5.0 2 -IIB const_54 C2 C1 C6 C5 0.000 10.0 2 -IIB sp2_sp3_14 C10 N11 C12 C13 120.000 10.0 6 -IIB sp3_sp3_7 N11 C12 C13 C14 180.000 10.0 3 -IIB sp3_sp3_43 N11 C12 C17 C16 60.000 10.0 3 -IIB sp3_sp3_10 C12 C13 C14 N15 -60.000 10.0 3 -IIB sp3_sp3_20 C13 C14 N15 C27 180.000 10.0 3 -IIB sp3_sp3_26 C17 C16 N15 C27 60.000 10.0 3 -IIB sp3_sp3_52 C28 C27 N15 C14 180.000 10.0 3 -IIB sp3_sp3_31 N15 C16 C17 C12 60.000 10.0 3 -IIB sp3_sp3_58 C32 C27 C28 H281 60.000 10.0 3 -IIB sp3_sp3_64 C28 C27 C32 H321 180.000 10.0 3 -IIB const_sp2_sp2_7 C11 C2 C3 C4 180.000 5.0 2 -IIB sp2_sp3_1 C1 C2 C11 H111 150.000 10.0 6 -IIB sp2_sp3_20 N41 C38 C37 N7 -90.000 10.0 6 -IIB const_22 C37 C38 N41 O42 180.000 10.0 2 -IIB const_64 C37 C38 C44 C43 180.000 10.0 2 -IIB const_23 C38 N41 O42 C43 0.000 10.0 2 -IIB const_24 C44 C43 O42 N41 0.000 10.0 2 -IIB const_26 O42 C43 C44 C38 0.000 10.0 2 -IIB sp2_sp2_12 O42 C43 C45 S46 180.000 5.0 2 -IIB const_43 C43 C45 S46 C47 180.000 10.0 2 -IIB const_68 C43 C45 C49 C48 180.000 10.0 2 -IIB const_45 CL50 C47 S46 C45 180.000 10.0 2 -IIB const_48 CL50 C47 C48 C49 180.000 10.0 2 -IIB const_50 C47 C48 C49 C45 0.000 10.0 2 -IIB const_sp2_sp2_9 C2 C3 C4 C5 0.000 5.0 2 -IIB const_61 C2 C3 N7 C37 0.000 10.0 2 -IIB const_13 C3 C4 C5 C6 0.000 10.0 2 -IIB const_31 C3 C4 C9 C7 180.000 10.0 2 -IIB const_17 C4 C5 C6 C1 0.000 10.0 2 -IIB sp2_sp3_8 C3 N7 C37 C38 -90.000 10.0 6 -IIB const_41 C10 C8 N7 C37 0.000 10.0 2 -IIB const_37 C10 C8 C9 C7 0.000 10.0 2 -IIB sp2_sp2_1 N11 C10 C8 N7 180.000 5.0 2 -IIB other_tor_1 N1 C7 C9 C4 90.000 10.0 1 -IIB sp2_sp2_7 O56 C10 N11 C12 0.000 5.0 2 +IIB const_0 C6 C1 C2 C11 180.000 0.0 1 +IIB const_1 C2 C1 C6 C5 0.000 0.0 1 +IIB sp2_sp3_1 C10 N11 C12 C13 120.000 20.0 6 +IIB sp3_sp3_1 N11 C12 C13 C14 180.000 10.0 3 +IIB sp3_sp3_2 N11 C12 C17 C16 60.000 10.0 3 +IIB sp3_sp3_3 C12 C13 C14 N15 -60.000 10.0 3 +IIB sp3_sp3_4 C13 C14 N15 C27 180.000 10.0 3 +IIB sp3_sp3_5 C17 C16 N15 C27 60.000 10.0 3 +IIB sp3_sp3_6 C28 C27 N15 C14 180.000 10.0 3 +IIB sp3_sp3_7 N15 C16 C17 C12 60.000 10.0 3 +IIB sp3_sp3_8 C32 C27 C28 H281 60.000 10.0 3 +IIB sp3_sp3_9 C28 C27 C32 H321 180.000 10.0 3 +IIB const_2 C11 C2 C3 C4 180.000 0.0 1 +IIB sp2_sp3_2 C1 C2 C11 H111 150.000 20.0 6 +IIB sp2_sp3_3 N41 C38 C37 N7 -90.000 20.0 6 +IIB const_3 C37 C38 N41 O42 180.000 0.0 1 +IIB const_4 C37 C38 C44 C43 180.000 0.0 1 +IIB const_5 C38 N41 O42 C43 0.000 0.0 1 +IIB const_6 C44 C43 O42 N41 0.000 0.0 1 +IIB const_7 O42 C43 C44 C38 0.000 0.0 1 +IIB sp2_sp2_1 O42 C43 C45 S46 180.000 5.0 2 +IIB const_8 C43 C45 S46 C47 180.000 0.0 1 +IIB const_9 C43 C45 C49 C48 180.000 0.0 1 +IIB const_10 CL50 C47 S46 C45 180.000 0.0 1 +IIB const_11 CL50 C47 C48 C49 180.000 0.0 1 +IIB const_12 C47 C48 C49 C45 0.000 0.0 1 +IIB const_13 C2 C3 C4 C5 0.000 0.0 1 +IIB const_14 C2 C3 N7 C37 0.000 0.0 1 +IIB const_15 C3 C4 C5 C6 0.000 0.0 1 +IIB const_16 C3 C4 C9 C7 180.000 0.0 1 +IIB const_17 C4 C5 C6 C1 0.000 0.0 1 +IIB sp2_sp3_4 C3 N7 C37 C38 -90.000 20.0 6 +IIB const_18 C10 C8 N7 C37 0.000 0.0 1 +IIB const_19 C10 C8 C9 C7 0.000 0.0 1 +IIB sp2_sp2_2 N11 C10 C8 N7 180.000 5.0 2 +IIB sp2_sp2_3 O56 C10 N11 C12 0.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -346,74 +417,116 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -IIB chir_1 C12 N11 C13 C17 both -IIB chir_2 N15 C27 C14 C16 both -IIB chir_3 C27 N15 C28 C32 both +IIB chir_1 C12 N11 C13 C17 both +IIB chir_2 N15 C27 C14 C16 both +IIB chir_3 C27 N15 C28 C32 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -IIB plan-1 C1 0.020 -IIB plan-1 C10 0.020 -IIB plan-1 C11 0.020 -IIB plan-1 C2 0.020 -IIB plan-1 C3 0.020 -IIB plan-1 C37 0.020 -IIB plan-1 C4 0.020 -IIB plan-1 C5 0.020 -IIB plan-1 C6 0.020 -IIB plan-1 C7 0.020 -IIB plan-1 C8 0.020 -IIB plan-1 C9 0.020 -IIB plan-1 H1 0.020 -IIB plan-1 H5 0.020 -IIB plan-1 H6 0.020 -IIB plan-1 N7 0.020 -IIB plan-2 C37 0.020 -IIB plan-2 C38 0.020 -IIB plan-2 C43 0.020 -IIB plan-2 C44 0.020 -IIB plan-2 C45 0.020 -IIB plan-2 H44 0.020 -IIB plan-2 N41 0.020 -IIB plan-2 O42 0.020 -IIB plan-3 C43 0.020 -IIB plan-3 C45 0.020 -IIB plan-3 C47 0.020 -IIB plan-3 C48 0.020 -IIB plan-3 C49 0.020 -IIB plan-3 CL50 0.020 -IIB plan-3 H48 0.020 -IIB plan-3 H49 0.020 -IIB plan-3 S46 0.020 -IIB plan-4 C10 0.020 -IIB plan-4 C8 0.020 -IIB plan-4 N11 0.020 -IIB plan-4 O56 0.020 -IIB plan-5 C10 0.020 -IIB plan-5 C12 0.020 -IIB plan-5 H11 0.020 -IIB plan-5 N11 0.020 +IIB plan-1 C1 0.020 +IIB plan-1 C11 0.020 +IIB plan-1 C2 0.020 +IIB plan-1 C3 0.020 +IIB plan-1 C4 0.020 +IIB plan-1 C5 0.020 +IIB plan-1 C6 0.020 +IIB plan-1 C9 0.020 +IIB plan-1 H1 0.020 +IIB plan-1 H5 0.020 +IIB plan-1 H6 0.020 +IIB plan-1 N7 0.020 +IIB plan-2 C37 0.020 +IIB plan-2 C38 0.020 +IIB plan-2 C43 0.020 +IIB plan-2 C44 0.020 +IIB plan-2 C45 0.020 +IIB plan-2 H44 0.020 +IIB plan-2 N41 0.020 +IIB plan-2 O42 0.020 +IIB plan-3 C43 0.020 +IIB plan-3 C45 0.020 +IIB plan-3 C47 0.020 +IIB plan-3 C48 0.020 +IIB plan-3 C49 0.020 +IIB plan-3 CL50 0.020 +IIB plan-3 H48 0.020 +IIB plan-3 H49 0.020 +IIB plan-3 S46 0.020 +IIB plan-4 C10 0.020 +IIB plan-4 C2 0.020 +IIB plan-4 C3 0.020 +IIB plan-4 C37 0.020 +IIB plan-4 C4 0.020 +IIB plan-4 C5 0.020 +IIB plan-4 C7 0.020 +IIB plan-4 C8 0.020 +IIB plan-4 C9 0.020 +IIB plan-4 N7 0.020 +IIB plan-5 C10 0.020 +IIB plan-5 C8 0.020 +IIB plan-5 N11 0.020 +IIB plan-5 O56 0.020 +IIB plan-6 C10 0.020 +IIB plan-6 C12 0.020 +IIB plan-6 H11 0.020 +IIB plan-6 N11 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +IIB ring-1 C1 YES +IIB ring-1 C2 YES +IIB ring-1 C3 YES +IIB ring-1 C4 YES +IIB ring-1 C5 YES +IIB ring-1 C6 YES +IIB ring-2 C12 NO +IIB ring-2 C13 NO +IIB ring-2 C14 NO +IIB ring-2 N15 NO +IIB ring-2 C16 NO +IIB ring-2 C17 NO +IIB ring-3 C38 YES +IIB ring-3 N41 YES +IIB ring-3 O42 YES +IIB ring-3 C43 YES +IIB ring-3 C44 YES +IIB ring-4 C45 YES +IIB ring-4 S46 YES +IIB ring-4 C47 YES +IIB ring-4 C48 YES +IIB ring-4 C49 YES +IIB ring-5 C3 YES +IIB ring-5 C4 YES +IIB ring-5 N7 YES +IIB ring-5 C8 YES +IIB ring-5 C9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -IIB SMILES ACDLabs 10.04 Clc5sc(c1onc(c1)Cn4c2c(cccc2c(C#N)c4C(=O)NC3CCN(C(C)C)CC3)C)cc5 -IIB SMILES_CANONICAL CACTVS 3.341 CC(C)N1CCC(CC1)NC(=O)c2n(Cc3cc(on3)c4sc(Cl)cc4)c5c(C)cccc5c2C#N -IIB SMILES CACTVS 3.341 CC(C)N1CCC(CC1)NC(=O)c2n(Cc3cc(on3)c4sc(Cl)cc4)c5c(C)cccc5c2C#N -IIB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cccc2c1n(c(c2C#N)C(=O)NC3CCN(CC3)C(C)C)Cc4cc(on4)c5ccc(s5)Cl -IIB SMILES "OpenEye OEToolkits" 1.5.0 Cc1cccc2c1n(c(c2C#N)C(=O)NC3CCN(CC3)C(C)C)Cc4cc(on4)c5ccc(s5)Cl -IIB InChI InChI 1.03 InChI=1S/C27H28ClN5O2S/c1-16(2)32-11-9-18(10-12-32)30-27(34)26-21(14-29)20-6-4-5-17(3)25(20)33(26)15-19-13-22(35-31-19)23-7-8-24(28)36-23/h4-8,13,16,18H,9-12,15H2,1-3H3,(H,30,34) -IIB InChIKey InChI 1.03 MCLVKEPZVPUETD-UHFFFAOYSA-N +IIB SMILES ACDLabs 10.04 "Clc5sc(c1onc(c1)Cn4c2c(cccc2c(C#N)c4C(=O)NC3CCN(C(C)C)CC3)C)cc5" +IIB SMILES_CANONICAL CACTVS 3.341 "CC(C)N1CCC(CC1)NC(=O)c2n(Cc3cc(on3)c4sc(Cl)cc4)c5c(C)cccc5c2C#N" +IIB SMILES CACTVS 3.341 "CC(C)N1CCC(CC1)NC(=O)c2n(Cc3cc(on3)c4sc(Cl)cc4)c5c(C)cccc5c2C#N" +IIB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cccc2c1n(c(c2C#N)C(=O)NC3CCN(CC3)C(C)C)Cc4cc(on4)c5ccc(s5)Cl" +IIB SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cccc2c1n(c(c2C#N)C(=O)NC3CCN(CC3)C(C)C)Cc4cc(on4)c5ccc(s5)Cl" +IIB InChI InChI 1.03 "InChI=1S/C27H28ClN5O2S/c1-16(2)32-11-9-18(10-12-32)30-27(34)26-21(14-29)20-6-4-5-17(3)25(20)33(26)15-19-13-22(35-31-19)23-7-8-24(28)36-23/h4-8,13,16,18H,9-12,15H2,1-3H3,(H,30,34)" +IIB InChIKey InChI 1.03 MCLVKEPZVPUETD-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -IIB acedrg 243 "dictionary generator" -IIB acedrg_database 11 "data source" -IIB rdkit 2017.03.2 "Chemoinformatics tool" -IIB refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IIB acedrg 326 "dictionary generator" +IIB acedrg_database 12 "data source" +IIB rdkit 2023.03.3 "Chemoinformatics tool" +IIB servalcat 0.4.120 'optimization tool' diff --git a/i/IK4.cif b/i/IK4.cif index a10462ca4..ce5a42102 100644 --- a/i/IK4.cif +++ b/i/IK4.cif @@ -13,127 +13,184 @@ data_comp_IK4 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -IK4 N31 N NSP 0 -12.169 -1.432 25.477 -IK4 C30 C CSP 0 -12.991 -1.060 24.765 -IK4 C27 C CR6 0 -13.995 -0.573 23.853 -IK4 C28 C CR16 0 -15.342 -0.688 24.173 -IK4 C29 C CR16 0 -16.298 -0.215 23.288 -IK4 C26 C CR16 0 -13.620 0.012 22.651 -IK4 C25 C CR16 0 -14.580 0.474 21.785 -IK4 C24 C CR6 0 -15.929 0.367 22.086 -IK4 C23 C CH2 0 -16.971 0.879 21.131 -IK4 C19 C CR16 0 -18.797 -1.031 18.872 -IK4 C20 C CR6 0 -18.788 0.008 19.831 -IK4 C21 C CR16 0 -19.590 1.113 19.673 -IK4 C18 C CR16 0 -19.602 -0.942 17.777 -IK4 C16 C CR66 0 -20.443 0.176 17.570 -IK4 C15 C CR66 0 -20.435 1.222 18.537 -IK4 C14 C CR16 0 -21.278 2.343 18.329 -IK4 C17 C CR16 0 -21.290 0.291 16.438 -IK4 C12 C CR16 0 -22.095 1.383 16.260 -IK4 C13 C CR6 0 -22.083 2.420 17.226 -IK4 S11 S S3 0 -23.122 3.841 17.002 -IK4 O33 O O 0 -23.377 3.979 15.600 -IK4 O32 O O 0 -22.539 4.939 17.711 -IK4 N N NT1 0 -24.552 3.531 17.697 -IK4 CA C CH1 0 -24.678 3.309 19.145 -IK4 C C C 0 -24.764 4.624 19.942 -IK4 O O O 0 -24.171 4.667 21.038 -IK4 OXT O OC -1 -25.423 5.555 19.438 -IK4 CB C CH2 0 -25.909 2.441 19.444 -IK4 CG C CH2 0 -25.958 1.917 20.871 -IK4 CD C C 0 -26.937 0.776 21.088 -IK4 OE1 O O 0 -26.554 -0.218 21.738 -IK4 OE2 O OC -1 -28.083 0.884 20.608 -IK4 O22 O O2 0 -17.964 -0.134 20.907 -IK4 H28 H H 0 -15.607 -1.082 24.985 -IK4 H29 H H 0 -17.212 -0.294 23.506 -IK4 H26 H H 0 -12.709 0.094 22.426 -IK4 H25 H H 0 -14.316 0.870 20.971 -IK4 H231 H H 0 -16.551 1.124 20.282 -IK4 H232 H H 0 -17.396 1.677 21.504 -IK4 H19 H H 0 -18.244 -1.783 18.992 -IK4 H21 H H 0 -19.580 1.801 20.316 -IK4 H18 H H 0 -19.599 -1.640 17.145 -IK4 H14 H H 0 -21.281 3.037 18.962 -IK4 H17 H H 0 -21.298 -0.393 15.802 -IK4 H12 H H 0 -22.649 1.441 15.505 -IK4 H H H 0 -25.033 3.034 17.188 -IK4 HA H H 0 -23.879 2.818 19.457 -IK4 HB1C H H 0 -25.915 1.679 18.829 -IK4 HB2C H H 0 -26.716 2.972 19.273 -IK4 HG1C H H 0 -26.203 2.651 21.473 -IK4 HG2C H H 0 -25.062 1.611 21.128 +IK4 N31 N31 N NSP 0 -12.439 -0.419 26.367 +IK4 C30 C30 C CSP 0 -13.238 -0.162 25.592 +IK4 C27 C27 C CR6 0 -14.246 0.163 24.616 +IK4 C28 C28 C CR16 0 -15.586 -0.005 24.921 +IK4 C29 C29 C CR16 0 -16.545 0.310 23.977 +IK4 C26 C26 C CR16 0 -13.875 0.644 23.370 +IK4 C25 C25 C CR16 0 -14.838 0.952 22.443 +IK4 C24 C24 C CR6 0 -16.184 0.789 22.729 +IK4 C23 C23 C CH2 0 -17.232 1.135 21.709 +IK4 C19 C19 C CR16 0 -18.661 -1.208 19.310 +IK4 C20 C20 C CR6 0 -18.511 0.054 19.923 +IK4 C21 C21 C CR16 0 -19.264 1.123 19.486 +IK4 C18 C18 C CR16 0 -19.544 -1.379 18.290 +IK4 C16 C16 C CR66 0 -20.332 -0.311 17.815 +IK4 C15 C15 C CR66 0 -20.187 0.958 18.425 +IK4 C14 C14 C CR16 0 -20.970 2.033 17.958 +IK4 C17 C17 C CR16 0 -21.259 -0.460 16.756 +IK4 C12 C12 C CR16 0 -22.012 0.591 16.318 +IK4 C13 C13 C CR6 0 -21.858 1.858 16.929 +IK4 S11 S11 S S3 0 -22.839 3.232 16.365 +IK4 O33 O33 O O 0 -23.049 3.055 14.957 +IK4 O32 O32 O O 0 -22.228 4.446 16.823 +IK4 N N N N31 0 -24.308 3.144 17.052 +IK4 CA CA C CH1 0 -24.504 3.016 18.504 +IK4 C C C C 0 -24.296 4.354 19.244 +IK4 O O O O 0 -23.653 4.313 20.317 +IK4 OXT OXT O OC -1 -24.779 5.391 18.732 +IK4 CB CB C CH2 0 -25.885 2.444 18.867 +IK4 CG CG C CH2 0 -26.002 1.735 20.216 +IK4 CD CD C C 0 -27.429 1.403 20.615 +IK4 OE1 OE1 O O 0 -27.880 0.277 20.318 +IK4 OE2 OE2 O OC -1 -28.088 2.273 21.222 +IK4 O22 O22 O O 0 -17.566 -0.027 20.920 +IK4 H28 H28 H H 0 -15.847 -0.332 25.766 +IK4 H29 H29 H H 0 -17.459 0.196 24.186 +IK4 H26 H26 H H 0 -12.963 0.760 23.156 +IK4 H25 H25 H H 0 -14.580 1.280 21.596 +IK4 H231 H231 H H 0 -16.899 1.846 21.120 +IK4 H232 H232 H H 0 -18.036 1.467 22.161 +IK4 H19 H19 H H 0 -18.146 -1.936 19.610 +IK4 H21 H21 H H 0 -19.172 1.968 19.887 +IK4 H18 H18 H H 0 -19.631 -2.228 17.894 +IK4 H14 H14 H H 0 -20.879 2.875 18.361 +IK4 H17 H17 H H 0 -21.359 -1.299 16.349 +IK4 H12 H12 H H 0 -22.627 0.473 15.608 +IK4 H H H H 0 -24.926 2.844 16.515 +IK4 HA HA H H 0 -23.824 2.389 18.841 +IK4 HB1C HB1C H H 0 -26.145 1.797 18.179 +IK4 HB2C HB2C H H 0 -26.541 3.172 18.847 +IK4 HG1C HG1C H H 0 -25.608 2.301 20.915 +IK4 HG2C HG2C H H 0 -25.486 0.901 20.184 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +IK4 N31 N(CC[6a]) +IK4 C30 C(C[6a]C[6a]2)(N) +IK4 C27 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +IK4 C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +IK4 C29 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +IK4 C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +IK4 C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +IK4 C24 C[6a](C[6a]C[6a]H)2(CHHO){1|C<3>,2|H<1>} +IK4 C23 C(C[6a]C[6a]2)(OC[6a])(H)2 +IK4 C19 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +IK4 C20 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(OC){1|H<1>,2|C<3>} +IK4 C21 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(H){2|H<1>,3|C<3>} +IK4 C18 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +IK4 C16 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{2|C<3>,4|H<1>} +IK4 C15 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{1|O<2>,1|S<4>,2|C<3>,2|H<1>} +IK4 C14 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>} +IK4 C17 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|S<4>,3|C<3>} +IK4 C12 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +IK4 C13 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SNOO){1|H<1>,2|C<3>} +IK4 S11 S(C[6a]C[6a]2)(NCH)(O)2 +IK4 O33 O(SC[6a]NO) +IK4 O32 O(SC[6a]NO) +IK4 N N(SC[6a]OO)(CCCH)(H) +IK4 CA C(CCHH)(COO)(NHS)(H) +IK4 C C(CCHN)(O)2 +IK4 O O(CCO) +IK4 OXT O(CCO) +IK4 CB C(CCHH)(CCHN)(H)2 +IK4 CG C(CCHH)(COO)(H)2 +IK4 CD C(CCHH)(O)2 +IK4 OE1 O(CCO) +IK4 OE2 O(CCO) +IK4 O22 O(C[6a]C[6a]2)(CC[6a]HH) +IK4 H28 H(C[6a]C[6a]2) +IK4 H29 H(C[6a]C[6a]2) +IK4 H26 H(C[6a]C[6a]2) +IK4 H25 H(C[6a]C[6a]2) +IK4 H231 H(CC[6a]HO) +IK4 H232 H(CC[6a]HO) +IK4 H19 H(C[6a]C[6a]2) +IK4 H21 H(C[6a]C[6a,6a]C[6a]) +IK4 H18 H(C[6a]C[6a,6a]C[6a]) +IK4 H14 H(C[6a]C[6a,6a]C[6a]) +IK4 H17 H(C[6a]C[6a,6a]C[6a]) +IK4 H12 H(C[6a]C[6a]2) +IK4 H H(NCS) +IK4 HA H(CCCN) +IK4 HB1C H(CCCH) +IK4 HB2C H(CCCH) +IK4 HG1C H(CCCH) +IK4 HG2C H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -IK4 N31 C30 TRIPLE n 1.149 0.0200 1.149 0.0200 -IK4 C30 C27 SINGLE n 1.441 0.0112 1.441 0.0112 -IK4 C27 C28 DOUBLE y 1.386 0.0100 1.386 0.0100 -IK4 C27 C26 SINGLE y 1.386 0.0100 1.386 0.0100 -IK4 C28 C29 SINGLE y 1.383 0.0100 1.383 0.0100 -IK4 C29 C24 DOUBLE y 1.381 0.0100 1.381 0.0100 -IK4 C26 C25 DOUBLE y 1.369 0.0100 1.369 0.0100 -IK4 C25 C24 SINGLE y 1.381 0.0100 1.381 0.0100 -IK4 C24 C23 SINGLE n 1.502 0.0100 1.502 0.0100 -IK4 C23 O22 SINGLE n 1.432 0.0146 1.432 0.0146 -IK4 C19 C20 DOUBLE y 1.410 0.0112 1.410 0.0112 -IK4 C19 C18 SINGLE y 1.359 0.0100 1.359 0.0100 -IK4 C20 C21 SINGLE y 1.370 0.0100 1.370 0.0100 -IK4 C20 O22 SINGLE n 1.361 0.0100 1.361 0.0100 -IK4 C21 C15 DOUBLE y 1.417 0.0100 1.417 0.0100 -IK4 C18 C16 DOUBLE y 1.411 0.0100 1.411 0.0100 -IK4 C16 C15 SINGLE y 1.418 0.0105 1.418 0.0105 -IK4 C16 C17 SINGLE y 1.414 0.0100 1.414 0.0100 -IK4 C15 C14 SINGLE y 1.415 0.0105 1.415 0.0105 -IK4 C14 C13 DOUBLE y 1.365 0.0100 1.365 0.0100 -IK4 C17 C12 DOUBLE y 1.363 0.0100 1.363 0.0100 -IK4 C12 C13 SINGLE y 1.413 0.0100 1.413 0.0100 -IK4 C13 S11 SINGLE n 1.772 0.0100 1.772 0.0100 -IK4 S11 O33 DOUBLE n 1.431 0.0100 1.431 0.0100 -IK4 S11 O32 DOUBLE n 1.431 0.0100 1.431 0.0100 -IK4 S11 N SINGLE n 1.617 0.0119 1.617 0.0119 -IK4 N CA SINGLE n 1.467 0.0100 1.467 0.0100 -IK4 CA C SINGLE n 1.539 0.0100 1.539 0.0100 -IK4 CA CB SINGLE n 1.533 0.0100 1.533 0.0100 -IK4 C O DOUBLE n 1.247 0.0187 1.247 0.0187 -IK4 C OXT SINGLE n 1.247 0.0187 1.247 0.0187 -IK4 CB CG SINGLE n 1.518 0.0153 1.518 0.0153 -IK4 CG CD SINGLE n 1.519 0.0109 1.519 0.0109 -IK4 CD OE1 DOUBLE n 1.247 0.0187 1.247 0.0187 -IK4 CD OE2 SINGLE n 1.247 0.0187 1.247 0.0187 -IK4 C28 H28 SINGLE n 1.082 0.0130 0.941 0.0168 -IK4 C29 H29 SINGLE n 1.082 0.0130 0.943 0.0173 -IK4 C26 H26 SINGLE n 1.082 0.0130 0.941 0.0168 -IK4 C25 H25 SINGLE n 1.082 0.0130 0.943 0.0173 -IK4 C23 H231 SINGLE n 1.089 0.0100 0.978 0.0133 -IK4 C23 H232 SINGLE n 1.089 0.0100 0.978 0.0133 -IK4 C19 H19 SINGLE n 1.082 0.0130 0.941 0.0131 -IK4 C21 H21 SINGLE n 1.082 0.0130 0.942 0.0157 -IK4 C18 H18 SINGLE n 1.082 0.0130 0.941 0.0145 -IK4 C14 H14 SINGLE n 1.082 0.0130 0.939 0.0112 -IK4 C17 H17 SINGLE n 1.082 0.0130 0.935 0.0116 -IK4 C12 H12 SINGLE n 1.082 0.0130 0.939 0.0104 -IK4 N H SINGLE n 1.036 0.0160 0.857 0.0200 -IK4 CA HA SINGLE n 1.089 0.0100 0.990 0.0200 -IK4 CB HB1C SINGLE n 1.089 0.0100 0.980 0.0178 -IK4 CB HB2C SINGLE n 1.089 0.0100 0.980 0.0178 -IK4 CG HG1C SINGLE n 1.089 0.0100 0.981 0.0185 -IK4 CG HG2C SINGLE n 1.089 0.0100 0.981 0.0185 +IK4 N31 C30 TRIPLE n 1.143 0.0104 1.143 0.0104 +IK4 C30 C27 SINGLE n 1.440 0.0107 1.440 0.0107 +IK4 C27 C28 DOUBLE y 1.386 0.0113 1.386 0.0113 +IK4 C27 C26 SINGLE y 1.386 0.0113 1.386 0.0113 +IK4 C28 C29 SINGLE y 1.382 0.0100 1.382 0.0100 +IK4 C29 C24 DOUBLE y 1.384 0.0100 1.384 0.0100 +IK4 C26 C25 DOUBLE y 1.372 0.0100 1.372 0.0100 +IK4 C25 C24 SINGLE y 1.384 0.0100 1.384 0.0100 +IK4 C24 C23 SINGLE n 1.501 0.0100 1.501 0.0100 +IK4 C23 O22 SINGLE n 1.434 0.0150 1.434 0.0150 +IK4 C19 C20 DOUBLE y 1.409 0.0121 1.409 0.0121 +IK4 C19 C18 SINGLE y 1.359 0.0113 1.359 0.0113 +IK4 C20 C21 SINGLE y 1.372 0.0100 1.372 0.0100 +IK4 C20 O22 SINGLE n 1.368 0.0100 1.368 0.0100 +IK4 C21 C15 DOUBLE y 1.417 0.0100 1.417 0.0100 +IK4 C18 C16 DOUBLE y 1.411 0.0119 1.411 0.0119 +IK4 C16 C15 SINGLE y 1.418 0.0120 1.418 0.0120 +IK4 C16 C17 SINGLE y 1.414 0.0100 1.414 0.0100 +IK4 C15 C14 SINGLE y 1.411 0.0100 1.411 0.0100 +IK4 C14 C13 DOUBLE y 1.370 0.0100 1.370 0.0100 +IK4 C17 C12 DOUBLE y 1.363 0.0117 1.363 0.0117 +IK4 C12 C13 SINGLE y 1.414 0.0100 1.414 0.0100 +IK4 C13 S11 SINGLE n 1.775 0.0100 1.775 0.0100 +IK4 S11 O33 DOUBLE n 1.435 0.0100 1.435 0.0100 +IK4 S11 O32 DOUBLE n 1.435 0.0100 1.435 0.0100 +IK4 S11 N SINGLE n 1.621 0.0100 1.621 0.0100 +IK4 N CA SINGLE n 1.464 0.0102 1.464 0.0102 +IK4 CA C SINGLE n 1.541 0.0100 1.541 0.0100 +IK4 CA CB SINGLE n 1.532 0.0100 1.532 0.0100 +IK4 C O DOUBLE n 1.251 0.0183 1.251 0.0183 +IK4 C OXT SINGLE n 1.251 0.0183 1.251 0.0183 +IK4 CB CG SINGLE n 1.526 0.0100 1.526 0.0100 +IK4 CG CD SINGLE n 1.518 0.0135 1.518 0.0135 +IK4 CD OE1 DOUBLE n 1.249 0.0161 1.249 0.0161 +IK4 CD OE2 SINGLE n 1.249 0.0161 1.249 0.0161 +IK4 C28 H28 SINGLE n 1.085 0.0150 0.943 0.0163 +IK4 C29 H29 SINGLE n 1.085 0.0150 0.944 0.0143 +IK4 C26 H26 SINGLE n 1.085 0.0150 0.943 0.0163 +IK4 C25 H25 SINGLE n 1.085 0.0150 0.944 0.0143 +IK4 C23 H231 SINGLE n 1.092 0.0100 0.980 0.0134 +IK4 C23 H232 SINGLE n 1.092 0.0100 0.980 0.0134 +IK4 C19 H19 SINGLE n 1.085 0.0150 0.941 0.0134 +IK4 C21 H21 SINGLE n 1.085 0.0150 0.941 0.0133 +IK4 C18 H18 SINGLE n 1.085 0.0150 0.941 0.0145 +IK4 C14 H14 SINGLE n 1.085 0.0150 0.939 0.0104 +IK4 C17 H17 SINGLE n 1.085 0.0150 0.938 0.0136 +IK4 C12 H12 SINGLE n 1.085 0.0150 0.947 0.0100 +IK4 N H SINGLE n 1.018 0.0520 0.869 0.0200 +IK4 CA HA SINGLE n 1.092 0.0100 0.985 0.0200 +IK4 CB HB1C SINGLE n 1.092 0.0100 0.980 0.0168 +IK4 CB HB2C SINGLE n 1.092 0.0100 0.980 0.0168 +IK4 CG HG1C SINGLE n 1.092 0.0100 0.981 0.0172 +IK4 CG HG2C SINGLE n 1.092 0.0100 0.981 0.0172 loop_ _chem_comp_angle.comp_id @@ -142,95 +199,95 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -IK4 N31 C30 C27 177.968 1.50 -IK4 C30 C27 C28 119.970 1.50 -IK4 C30 C27 C26 119.970 1.50 -IK4 C28 C27 C26 120.060 1.50 -IK4 C27 C28 C29 119.790 1.50 -IK4 C27 C28 H28 120.368 1.50 -IK4 C29 C28 H28 119.842 1.50 -IK4 C28 C29 C24 120.823 1.50 -IK4 C28 C29 H29 119.576 1.50 -IK4 C24 C29 H29 119.599 1.50 -IK4 C27 C26 C25 119.790 1.50 -IK4 C27 C26 H26 120.368 1.50 -IK4 C25 C26 H26 119.842 1.50 -IK4 C26 C25 C24 120.823 1.50 -IK4 C26 C25 H25 119.576 1.50 -IK4 C24 C25 H25 119.599 1.50 -IK4 C29 C24 C25 118.718 1.50 -IK4 C29 C24 C23 120.641 1.50 -IK4 C25 C24 C23 120.641 1.50 -IK4 C24 C23 O22 109.292 2.21 -IK4 C24 C23 H231 109.862 1.50 -IK4 C24 C23 H232 109.862 1.50 -IK4 O22 C23 H231 109.697 1.50 -IK4 O22 C23 H232 109.697 1.50 -IK4 H231 C23 H232 108.398 1.50 -IK4 C20 C19 C18 120.072 1.50 -IK4 C20 C19 H19 119.843 1.50 -IK4 C18 C19 H19 120.085 1.50 -IK4 C19 C20 C21 120.644 1.50 -IK4 C19 C20 O22 118.067 3.00 -IK4 C21 C20 O22 121.289 2.49 -IK4 C20 C21 C15 119.876 1.50 -IK4 C20 C21 H21 120.229 1.50 -IK4 C15 C21 H21 119.895 1.50 -IK4 C19 C18 C16 121.415 1.50 -IK4 C19 C18 H18 119.263 1.50 -IK4 C16 C18 H18 119.322 1.50 -IK4 C18 C16 C15 118.806 1.50 -IK4 C18 C16 C17 122.424 1.50 -IK4 C15 C16 C17 118.770 1.50 -IK4 C21 C15 C16 119.186 1.50 -IK4 C21 C15 C14 122.080 1.50 -IK4 C16 C15 C14 118.734 1.50 -IK4 C15 C14 C13 121.169 1.50 -IK4 C15 C14 H14 119.269 1.50 -IK4 C13 C14 H14 119.562 1.50 -IK4 C16 C17 C12 120.820 1.50 -IK4 C16 C17 H17 119.503 1.50 -IK4 C12 C17 H17 119.677 1.50 -IK4 C17 C12 C13 119.016 1.50 -IK4 C17 C12 H12 120.453 1.50 -IK4 C13 C12 H12 120.530 1.50 -IK4 C14 C13 C12 121.491 1.50 -IK4 C14 C13 S11 119.001 1.50 -IK4 C12 C13 S11 119.508 1.50 -IK4 C13 S11 O33 108.022 1.50 -IK4 C13 S11 O32 108.022 1.50 -IK4 C13 S11 N 107.637 1.50 -IK4 O33 S11 O32 119.599 1.50 -IK4 O33 S11 N 106.820 1.50 -IK4 O32 S11 N 106.820 1.50 -IK4 S11 N CA 120.490 1.71 -IK4 S11 N H 111.495 3.00 -IK4 CA N H 114.792 3.00 -IK4 N CA C 113.481 2.07 -IK4 N CA CB 109.731 2.61 -IK4 N CA HA 108.676 1.50 -IK4 C CA CB 110.328 1.98 -IK4 C CA HA 108.169 1.50 -IK4 CB CA HA 108.223 1.50 -IK4 CA C O 117.226 1.56 -IK4 CA C OXT 117.226 1.56 -IK4 O C OXT 125.548 1.50 -IK4 CA CB CG 113.079 1.50 -IK4 CA CB HB1C 108.562 1.50 -IK4 CA CB HB2C 108.562 1.50 -IK4 CG CB HB1C 108.890 1.50 -IK4 CG CB HB2C 108.890 1.50 -IK4 HB1C CB HB2C 107.844 1.50 -IK4 CB CG CD 114.629 2.24 -IK4 CB CG HG1C 108.906 1.50 -IK4 CB CG HG2C 108.906 1.50 -IK4 CD CG HG1C 108.404 1.50 -IK4 CD CG HG2C 108.404 1.50 -IK4 HG1C CG HG2C 107.521 1.50 -IK4 CG CD OE1 118.214 1.64 -IK4 CG CD OE2 118.214 1.64 -IK4 OE1 CD OE2 123.571 1.50 -IK4 C23 O22 C20 117.182 1.50 +IK4 N31 C30 C27 180.000 3.00 +IK4 C30 C27 C28 119.965 1.50 +IK4 C30 C27 C26 119.965 1.50 +IK4 C28 C27 C26 120.070 1.50 +IK4 C27 C28 C29 119.746 1.50 +IK4 C27 C28 H28 120.366 1.50 +IK4 C29 C28 H28 119.889 1.50 +IK4 C28 C29 C24 120.849 1.50 +IK4 C28 C29 H29 119.569 1.50 +IK4 C24 C29 H29 119.583 1.50 +IK4 C27 C26 C25 119.746 1.50 +IK4 C27 C26 H26 120.366 1.50 +IK4 C25 C26 H26 119.889 1.50 +IK4 C26 C25 C24 120.849 1.50 +IK4 C26 C25 H25 119.569 1.50 +IK4 C24 C25 H25 119.583 1.50 +IK4 C29 C24 C25 118.742 1.50 +IK4 C29 C24 C23 120.629 1.89 +IK4 C25 C24 C23 120.629 1.89 +IK4 C24 C23 O22 109.078 3.00 +IK4 C24 C23 H231 109.908 1.50 +IK4 C24 C23 H232 109.908 1.50 +IK4 O22 C23 H231 109.776 1.50 +IK4 O22 C23 H232 109.776 1.50 +IK4 H231 C23 H232 108.452 1.50 +IK4 C20 C19 C18 120.099 1.50 +IK4 C20 C19 H19 119.874 1.50 +IK4 C18 C19 H19 120.027 1.50 +IK4 C19 C20 C21 120.653 1.50 +IK4 C19 C20 O22 115.746 3.00 +IK4 C21 C20 O22 123.601 3.00 +IK4 C20 C21 C15 119.760 1.50 +IK4 C20 C21 H21 120.220 1.50 +IK4 C15 C21 H21 120.020 1.50 +IK4 C19 C18 C16 121.419 1.50 +IK4 C19 C18 H18 119.267 1.50 +IK4 C16 C18 H18 119.314 1.50 +IK4 C18 C16 C15 118.861 1.50 +IK4 C18 C16 C17 122.324 1.51 +IK4 C15 C16 C17 118.815 1.50 +IK4 C21 C15 C16 119.208 1.50 +IK4 C21 C15 C14 121.941 1.96 +IK4 C16 C15 C14 118.852 1.50 +IK4 C15 C14 C13 121.038 1.50 +IK4 C15 C14 H14 119.341 1.50 +IK4 C13 C14 H14 119.621 1.50 +IK4 C16 C17 C12 120.702 3.00 +IK4 C16 C17 H17 119.570 1.50 +IK4 C12 C17 H17 119.728 1.50 +IK4 C17 C12 C13 119.209 1.50 +IK4 C17 C12 H12 120.327 1.51 +IK4 C13 C12 H12 120.464 1.50 +IK4 C14 C13 C12 121.385 1.50 +IK4 C14 C13 S11 119.103 1.50 +IK4 C12 C13 S11 119.512 1.50 +IK4 C13 S11 O33 107.997 1.50 +IK4 C13 S11 O32 107.997 1.50 +IK4 C13 S11 N 107.551 2.22 +IK4 O33 S11 O32 119.639 1.50 +IK4 O33 S11 N 106.987 1.77 +IK4 O32 S11 N 106.987 1.77 +IK4 S11 N CA 121.216 1.50 +IK4 S11 N H 114.940 3.00 +IK4 CA N H 116.317 3.00 +IK4 N CA C 113.296 3.00 +IK4 N CA CB 112.036 1.50 +IK4 N CA HA 108.405 1.50 +IK4 C CA CB 110.141 3.00 +IK4 C CA HA 108.015 1.50 +IK4 CB CA HA 108.254 1.50 +IK4 CA C O 117.277 3.00 +IK4 CA C OXT 117.277 3.00 +IK4 O C OXT 125.447 1.50 +IK4 CA CB CG 113.687 2.44 +IK4 CA CB HB1C 108.647 1.50 +IK4 CA CB HB2C 108.647 1.50 +IK4 CG CB HB1C 108.696 2.80 +IK4 CG CB HB2C 108.696 2.80 +IK4 HB1C CB HB2C 107.655 1.50 +IK4 CB CG CD 114.140 3.00 +IK4 CB CG HG1C 108.968 1.50 +IK4 CB CG HG2C 108.968 1.50 +IK4 CD CG HG1C 108.472 1.50 +IK4 CD CG HG2C 108.472 1.50 +IK4 HG1C CG HG2C 107.541 1.92 +IK4 CG CD OE1 118.251 3.00 +IK4 CG CD OE2 118.251 3.00 +IK4 OE1 CD OE2 123.498 1.82 +IK4 C23 O22 C20 117.115 1.50 loop_ _chem_comp_tor.comp_id @@ -242,34 +299,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -IK4 const_27 O22 C20 C21 C15 180.000 10.0 2 -IK4 sp2_sp2_1 C19 C20 O22 C23 180.000 5.0 2 -IK4 const_29 C16 C15 C21 C20 0.000 10.0 2 -IK4 const_33 C15 C16 C18 C19 0.000 10.0 2 -IK4 const_sp2_sp2_1 C21 C15 C16 C18 0.000 5.0 2 -IK4 const_67 C18 C16 C17 C12 180.000 10.0 2 -IK4 const_sp2_sp2_6 C13 C14 C15 C21 180.000 5.0 2 -IK4 const_11 S11 C13 C14 C15 180.000 10.0 2 -IK4 const_17 C13 C12 C17 C16 0.000 10.0 2 -IK4 const_14 C17 C12 C13 S11 180.000 10.0 2 -IK4 sp2_sp3_7 C14 C13 S11 O33 150.000 10.0 6 -IK4 sp3_sp3_8 CA N S11 O33 180.000 10.0 3 -IK4 other_tor_1 N31 C30 C27 C28 90.000 10.0 1 -IK4 sp3_sp3_10 C CA N S11 180.000 10.0 3 -IK4 sp2_sp3_13 O C CA N 0.000 10.0 6 -IK4 sp3_sp3_16 N CA CB CG 180.000 10.0 3 -IK4 sp3_sp3_25 CA CB CG CD 180.000 10.0 3 -IK4 sp2_sp3_20 OE1 CD CG CB 120.000 10.0 6 -IK4 const_39 C30 C27 C28 C29 180.000 10.0 2 -IK4 const_58 C25 C26 C27 C30 180.000 10.0 2 -IK4 const_41 C27 C28 C29 C24 0.000 10.0 2 -IK4 const_47 C23 C24 C29 C28 180.000 10.0 2 -IK4 const_53 C24 C25 C26 C27 0.000 10.0 2 -IK4 const_51 C23 C24 C25 C26 180.000 10.0 2 -IK4 sp2_sp3_2 C29 C24 C23 O22 -90.000 10.0 6 -IK4 sp3_sp3_1 C24 C23 O22 C20 180.000 10.0 3 -IK4 const_22 C18 C19 C20 O22 180.000 10.0 2 -IK4 const_61 C16 C18 C19 C20 0.000 10.0 2 +IK4 const_0 O22 C20 C21 C15 180.000 0.0 1 +IK4 sp2_sp2_1 C19 C20 O22 C23 180.000 5.0 2 +IK4 const_1 C16 C15 C21 C20 0.000 0.0 1 +IK4 const_2 C15 C16 C18 C19 0.000 0.0 1 +IK4 const_3 C21 C15 C16 C18 0.000 0.0 1 +IK4 const_4 C18 C16 C17 C12 180.000 0.0 1 +IK4 const_5 C13 C14 C15 C21 180.000 0.0 1 +IK4 const_6 S11 C13 C14 C15 180.000 0.0 1 +IK4 const_7 C13 C12 C17 C16 0.000 0.0 1 +IK4 const_8 C17 C12 C13 S11 180.000 0.0 1 +IK4 sp2_sp3_1 C14 C13 S11 O33 150.000 20.0 6 +IK4 sp3_sp3_1 CA N S11 O33 180.000 10.0 3 +IK4 sp3_sp3_2 C CA N S11 180.000 10.0 3 +IK4 sp2_sp3_2 O C CA N 0.000 20.0 6 +IK4 sp3_sp3_3 N CA CB CG 180.000 10.0 3 +IK4 sp3_sp3_4 CA CB CG CD 180.000 10.0 3 +IK4 sp2_sp3_3 OE1 CD CG CB 120.000 20.0 6 +IK4 const_9 C30 C27 C28 C29 180.000 0.0 1 +IK4 const_10 C25 C26 C27 C30 180.000 0.0 1 +IK4 const_11 C27 C28 C29 C24 0.000 0.0 1 +IK4 const_12 C23 C24 C29 C28 180.000 0.0 1 +IK4 const_13 C24 C25 C26 C27 0.000 0.0 1 +IK4 const_14 C23 C24 C25 C26 180.000 0.0 1 +IK4 sp2_sp3_4 C29 C24 C23 O22 -90.000 20.0 6 +IK4 sp2_sp3_5 C24 C23 O22 C20 180.000 20.0 3 +IK4 const_15 C18 C19 C20 O22 180.000 0.0 1 +IK4 const_16 C16 C18 C19 C20 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -279,17 +335,15 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -IK4 chir_1 S11 O33 O32 N both -IK4 chir_2 CA N C CB negative -IK4 chir_3 N S11 CA H both +IK4 chir_1 CA N C CB negative +IK4 chir_2 S11 O33 O32 N both +IK4 chir_3 N S11 CA H both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -IK4 plan-1 C12 0.020 -IK4 plan-1 C13 0.020 IK4 plan-1 C14 0.020 IK4 plan-1 C15 0.020 IK4 plan-1 C16 0.020 @@ -298,34 +352,66 @@ IK4 plan-1 C18 0.020 IK4 plan-1 C19 0.020 IK4 plan-1 C20 0.020 IK4 plan-1 C21 0.020 -IK4 plan-1 H12 0.020 -IK4 plan-1 H14 0.020 -IK4 plan-1 H17 0.020 IK4 plan-1 H18 0.020 IK4 plan-1 H19 0.020 IK4 plan-1 H21 0.020 IK4 plan-1 O22 0.020 -IK4 plan-1 S11 0.020 -IK4 plan-2 C23 0.020 -IK4 plan-2 C24 0.020 -IK4 plan-2 C25 0.020 -IK4 plan-2 C26 0.020 -IK4 plan-2 C27 0.020 -IK4 plan-2 C28 0.020 -IK4 plan-2 C29 0.020 -IK4 plan-2 C30 0.020 -IK4 plan-2 H25 0.020 -IK4 plan-2 H26 0.020 -IK4 plan-2 H28 0.020 -IK4 plan-2 H29 0.020 -IK4 plan-3 C 0.020 -IK4 plan-3 CA 0.020 -IK4 plan-3 O 0.020 -IK4 plan-3 OXT 0.020 -IK4 plan-4 CD 0.020 -IK4 plan-4 CG 0.020 -IK4 plan-4 OE1 0.020 -IK4 plan-4 OE2 0.020 +IK4 plan-2 C12 0.020 +IK4 plan-2 C13 0.020 +IK4 plan-2 C14 0.020 +IK4 plan-2 C15 0.020 +IK4 plan-2 C16 0.020 +IK4 plan-2 C17 0.020 +IK4 plan-2 C18 0.020 +IK4 plan-2 C21 0.020 +IK4 plan-2 H12 0.020 +IK4 plan-2 H14 0.020 +IK4 plan-2 H17 0.020 +IK4 plan-2 S11 0.020 +IK4 plan-3 C23 0.020 +IK4 plan-3 C24 0.020 +IK4 plan-3 C25 0.020 +IK4 plan-3 C26 0.020 +IK4 plan-3 C27 0.020 +IK4 plan-3 C28 0.020 +IK4 plan-3 C29 0.020 +IK4 plan-3 C30 0.020 +IK4 plan-3 H25 0.020 +IK4 plan-3 H26 0.020 +IK4 plan-3 H28 0.020 +IK4 plan-3 H29 0.020 +IK4 plan-4 C 0.020 +IK4 plan-4 CA 0.020 +IK4 plan-4 O 0.020 +IK4 plan-4 OXT 0.020 +IK4 plan-5 CD 0.020 +IK4 plan-5 CG 0.020 +IK4 plan-5 OE1 0.020 +IK4 plan-5 OE2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +IK4 ring-1 C19 YES +IK4 ring-1 C20 YES +IK4 ring-1 C21 YES +IK4 ring-1 C18 YES +IK4 ring-1 C16 YES +IK4 ring-1 C15 YES +IK4 ring-2 C16 YES +IK4 ring-2 C15 YES +IK4 ring-2 C14 YES +IK4 ring-2 C17 YES +IK4 ring-2 C12 YES +IK4 ring-2 C13 YES +IK4 ring-3 C27 YES +IK4 ring-3 C28 YES +IK4 ring-3 C29 YES +IK4 ring-3 C26 YES +IK4 ring-3 C25 YES +IK4 ring-3 C24 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -333,20 +419,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -IK4 SMILES ACDLabs 12.01 O=C(O)C(NS(=O)(=O)c3ccc2c(cc(OCc1ccc(C#N)cc1)cc2)c3)CCC(=O)O -IK4 InChI InChI 1.03 InChI=1S/C23H20N2O7S/c24-13-15-1-3-16(4-2-15)14-32-19-7-5-17-6-8-20(12-18(17)11-19)33(30,31)25-21(23(28)29)9-10-22(26)27/h1-8,11-12,21,25H,9-10,14H2,(H,26,27)(H,28,29)/t21-/m1/s1 -IK4 InChIKey InChI 1.03 DRAFRFXITJJMML-OAQYLSRUSA-N -IK4 SMILES_CANONICAL CACTVS 3.385 OC(=O)CC[C@@H](N[S](=O)(=O)c1ccc2ccc(OCc3ccc(cc3)C#N)cc2c1)C(O)=O -IK4 SMILES CACTVS 3.385 OC(=O)CC[CH](N[S](=O)(=O)c1ccc2ccc(OCc3ccc(cc3)C#N)cc2c1)C(O)=O -IK4 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cc(ccc1COc2ccc3ccc(cc3c2)S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)C#N -IK4 SMILES "OpenEye OEToolkits" 1.9.2 c1cc(ccc1COc2ccc3ccc(cc3c2)S(=O)(=O)NC(CCC(=O)O)C(=O)O)C#N +IK4 SMILES ACDLabs 12.01 "O=C(O)C(NS(=O)(=O)c3ccc2c(cc(OCc1ccc(C#N)cc1)cc2)c3)CCC(=O)O" +IK4 InChI InChI 1.03 "InChI=1S/C23H20N2O7S/c24-13-15-1-3-16(4-2-15)14-32-19-7-5-17-6-8-20(12-18(17)11-19)33(30,31)25-21(23(28)29)9-10-22(26)27/h1-8,11-12,21,25H,9-10,14H2,(H,26,27)(H,28,29)/t21-/m1/s1" +IK4 InChIKey InChI 1.03 DRAFRFXITJJMML-OAQYLSRUSA-N +IK4 SMILES_CANONICAL CACTVS 3.385 "OC(=O)CC[C@@H](N[S](=O)(=O)c1ccc2ccc(OCc3ccc(cc3)C#N)cc2c1)C(O)=O" +IK4 SMILES CACTVS 3.385 "OC(=O)CC[CH](N[S](=O)(=O)c1ccc2ccc(OCc3ccc(cc3)C#N)cc2c1)C(O)=O" +IK4 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1COc2ccc3ccc(cc3c2)S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)C#N" +IK4 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1COc2ccc3ccc(cc3c2)S(=O)(=O)NC(CCC(=O)O)C(=O)O)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -IK4 acedrg 243 "dictionary generator" -IK4 acedrg_database 11 "data source" -IK4 rdkit 2017.03.2 "Chemoinformatics tool" -IK4 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IK4 acedrg 326 "dictionary generator" +IK4 acedrg_database 12 "data source" +IK4 rdkit 2023.03.3 "Chemoinformatics tool" +IK4 servalcat 0.4.120 'optimization tool' diff --git a/i/IS8.cif b/i/IS8.cif index 71eb6c3aa..f238a93ea 100644 --- a/i/IS8.cif +++ b/i/IS8.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,36 +7,47 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -IS8 IS8 isothiocyanate NON-POLYMER 4 3 . -# +IS8 IS8 isothiocyanate NON-POLYMER 4 3 . + data_comp_IS8 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -IS8 S S S1 0 27.933 40.772 98.049 -IS8 C C CSP 0 29.433 40.438 97.665 -IS8 N N NH1 0 30.623 40.088 97.351 -IS8 H1 H H 0 31.102 39.585 97.910 +IS8 S S1 S S1 0 1.866 -0.548 0.117 +IS8 C C1 C CSP 0 0.409 0.170 0.121 +IS8 N N1 N N21 0 -0.720 0.726 0.124 +IS8 H1 H1 H H 0 -1.606 1.060 0.105 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +IS8 S S(CN) +IS8 C C(NH)(S) +IS8 N N(CS)(H) +IS8 H1 H(NC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -IS8 C N DOUBLE n 1.280 0.0200 1.280 0.0200 -IS8 S C DOUBLE n 1.584 0.0200 1.584 0.0200 -IS8 N H1 SINGLE n 1.016 0.0100 0.891 0.0200 +IS8 C N DOUBLE n 1.258 0.0200 1.258 0.0200 +IS8 S C DOUBLE n 1.625 0.0200 1.625 0.0200 +IS8 N H1 SINGLE n 1.013 0.0120 0.947 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -45,37 +55,28 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -IS8 N C S 176.249 1.75 -IS8 C N H1 120.000 3.00 -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -IS8 other_tor_1 S C N H1 90.000 10.0 1 +IS8 N C S 180.000 3.00 +IS8 C N H1 174.229 3.00 + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -IS8 InChI InChI 1.03 InChI=1S/CHNS/c2-1-3/h2H -IS8 InChIKey InChI 1.03 GRHBQAYDJPGGLF-UHFFFAOYSA-N -IS8 SMILES_CANONICAL CACTVS 3.385 N=C=S -IS8 SMILES CACTVS 3.385 N=C=S -IS8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C(=N)=S -IS8 SMILES "OpenEye OEToolkits" 2.0.6 C(=N)=S +IS8 InChI InChI 1.03 InChI=1S/CHNS/c2-1-3/h2H +IS8 InChIKey InChI 1.03 GRHBQAYDJPGGLF-UHFFFAOYSA-N +IS8 SMILES_CANONICAL CACTVS 3.385 N=C=S +IS8 SMILES CACTVS 3.385 N=C=S +IS8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(=N)=S" +IS8 SMILES "OpenEye OEToolkits" 2.0.6 "C(=N)=S" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -IS8 acedrg 243 "dictionary generator" -IS8 acedrg_database 11 "data source" -IS8 rdkit 2017.03.2 "Chemoinformatics tool" -IS8 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IS8 acedrg 326 "dictionary generator" +IS8 acedrg_database 12 "data source" +IS8 rdkit 2023.03.3 "Chemoinformatics tool" +IS8 servalcat 0.4.120 'optimization tool' diff --git a/i/IT5.cif b/i/IT5.cif index a36d21604..ba3656344 100644 --- a/i/IT5.cif +++ b/i/IT5.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,92 +7,130 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -IT5 IT5 "4-cyano-4-phenylpiperidine-1-carbodithioic acid" NON-POLYMER 31 17 . -# +IT5 IT5 "4-cyano-4-phenylpiperidine-1-carbodithioic acid" NON-POLYMER 31 17 . + data_comp_IT5 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -IT5 N11 N NSP 0 -5.255 4.546 11.208 -IT5 N22 N NT 0 -5.150 2.304 14.930 -IT5 SAB S S1 0 -3.930 0.667 16.684 -IT5 SAC S SH1 0 -6.741 1.472 16.929 -IT5 CAD C CSP 0 -4.701 4.601 12.213 -IT5 CAE C CR16 0 -1.418 8.150 13.401 -IT5 CAF C CR16 0 -1.227 7.084 12.552 -IT5 CAG C CR16 0 -2.453 8.118 14.309 -IT5 CAH C CR16 0 -2.073 5.983 12.609 -IT5 CAI C CR16 0 -3.302 7.019 14.369 -IT5 CAJ C CH2 0 -5.994 3.486 14.681 -IT5 CAK C CH2 0 -4.116 2.163 13.891 -IT5 CAL C CH2 0 -5.158 4.753 14.616 -IT5 CAM C CH2 0 -3.240 3.401 13.795 -IT5 CAN C C 0 -5.191 1.564 16.079 -IT5 CAO C CR6 0 -3.125 5.919 13.525 -IT5 CAQ C CT 0 -4.049 4.688 13.549 -IT5 HSAC H HSH1 0 -6.856 0.759 17.916 -IT5 HAE H H 0 -0.843 8.897 13.362 -IT5 HAF H H 0 -0.519 7.099 11.928 -IT5 HAG H H 0 -2.588 8.846 14.894 -IT5 HAH H H 0 -1.928 5.268 12.023 -IT5 HAI H H 0 -3.995 7.023 14.993 -IT5 HAJ H H 0 -6.482 3.367 13.837 -IT5 HAJA H H 0 -6.660 3.587 15.394 -IT5 HAK H H 0 -4.549 2.003 13.025 -IT5 HAKA H H 0 -3.547 1.385 14.079 -IT5 HAL H H 0 -4.748 4.903 15.497 -IT5 HALA H H 0 -5.746 5.517 14.422 -IT5 HAM H H 0 -2.597 3.278 13.062 -IT5 HAMA H H 0 -2.729 3.501 14.629 +IT5 N11 N11 N NSP 0 -5.109 4.498 11.117 +IT5 N22 N22 N NH0 0 -5.181 2.315 15.002 +IT5 SAB SAB S S1 0 -4.395 0.142 16.480 +IT5 SAC SAC S SH1 0 -6.497 1.897 17.395 +IT5 CAD CAD C CSP 0 -4.664 4.591 12.162 +IT5 CAE CAE C CR16 0 -1.368 8.141 13.409 +IT5 CAF CAF C CR16 0 -1.275 7.146 12.473 +IT5 CAG CAG C CR16 0 -2.319 8.061 14.393 +IT5 CAH CAH C CR16 0 -2.139 6.062 12.514 +IT5 CAI CAI C CR16 0 -3.186 6.981 14.446 +IT5 CAJ CAJ C CH2 0 -6.091 3.422 14.615 +IT5 CAK CAK C CH2 0 -4.102 2.135 13.999 +IT5 CAL CAL C CH2 0 -5.311 4.740 14.486 +IT5 CAM CAM C CH2 0 -3.277 3.424 13.838 +IT5 CAN CAN C C 0 -5.306 1.517 16.119 +IT5 CAO CAO C CR6 0 -3.123 5.941 13.506 +IT5 CAQ CAQ C CT 0 -4.082 4.714 13.533 +IT5 HSAC HSAC H HSH1 0 -6.265 0.982 18.178 +IT5 HAE HAE H H 0 -0.779 8.878 13.378 +IT5 HAF HAF H H 0 -0.622 7.198 11.794 +IT5 HAG HAG H H 0 -2.384 8.745 15.039 +IT5 HAH HAH H H 0 -2.055 5.391 11.864 +IT5 HAI HAI H H 0 -3.825 6.954 15.130 +IT5 HAJ HAJ H H 0 -6.800 3.535 15.283 +IT5 HAJA HAJA H H 0 -6.524 3.210 13.756 +IT5 HAK HAK H H 0 -4.496 1.889 13.130 +IT5 HAKA HAKA H H 0 -3.501 1.407 14.269 +IT5 HAL HAL H H 0 -5.004 4.991 15.382 +IT5 HALA HALA H H 0 -5.928 5.439 14.180 +IT5 HAM HAM H H 0 -2.633 3.282 13.112 +IT5 HAMA HAMA H H 0 -2.765 3.568 14.662 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +IT5 N11 N(CC[6]) +IT5 N22 N[6](C[6]C[6]HH)2(CSS){1|C<4>,4|H<1>} +IT5 SAB S(CN[6]S) +IT5 SAC S(CN[6]S)(H) +IT5 CAD C(C[6]C[6a]C[6]2)(N) +IT5 CAE C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +IT5 CAF C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +IT5 CAG C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +IT5 CAH C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,2|C<4>,2|H<1>} +IT5 CAI C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,2|C<4>,2|H<1>} +IT5 CAJ C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<2>,1|C<3>,1|C<4>,2|H<1>} +IT5 CAK C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<2>,1|C<3>,1|C<4>,2|H<1>} +IT5 CAL C[6](C[6]C[6a]C[6]C)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>,3|C<3>} +IT5 CAM C[6](C[6]C[6a]C[6]C)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>,3|C<3>} +IT5 CAN C(N[6]C[6]2)(SH)(S) +IT5 CAO C[6a](C[6a]C[6a]H)2(C[6]C[6]2C){1|C<3>,2|C<4>,6|H<1>} +IT5 CAQ C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CN){1|N<3>,2|C<3>,6|H<1>} +IT5 HSAC H(SC) +IT5 HAE H(C[6a]C[6a]2) +IT5 HAF H(C[6a]C[6a]2) +IT5 HAG H(C[6a]C[6a]2) +IT5 HAH H(C[6a]C[6a]2) +IT5 HAI H(C[6a]C[6a]2) +IT5 HAJ H(C[6]C[6]N[6]H) +IT5 HAJA H(C[6]C[6]N[6]H) +IT5 HAK H(C[6]C[6]N[6]H) +IT5 HAKA H(C[6]C[6]N[6]H) +IT5 HAL H(C[6]C[6]2H) +IT5 HALA H(C[6]C[6]2H) +IT5 HAM H(C[6]C[6]2H) +IT5 HAMA H(C[6]C[6]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -IT5 N11 CAD TRIPLE n 1.149 0.0200 1.149 0.0200 -IT5 N22 CAK SINGLE n 1.466 0.0100 1.466 0.0100 -IT5 N22 CAJ SINGLE n 1.466 0.0100 1.466 0.0100 -IT5 N22 CAN SINGLE n 1.348 0.0143 1.348 0.0143 -IT5 SAB CAN DOUBLE n 1.659 0.0128 1.659 0.0128 -IT5 SAC CAN SINGLE n 1.762 0.0200 1.762 0.0200 -IT5 CAD CAQ SINGLE n 1.487 0.0100 1.487 0.0100 -IT5 CAE CAF DOUBLE y 1.374 0.0127 1.374 0.0127 -IT5 CAE CAG SINGLE y 1.374 0.0127 1.374 0.0127 -IT5 CAF CAH SINGLE y 1.386 0.0100 1.386 0.0100 -IT5 CAG CAI DOUBLE y 1.386 0.0100 1.386 0.0100 -IT5 CAH CAO DOUBLE y 1.387 0.0107 1.387 0.0107 -IT5 CAI CAO SINGLE y 1.387 0.0107 1.387 0.0107 -IT5 CAJ CAL SINGLE n 1.515 0.0107 1.515 0.0107 -IT5 CAK CAM SINGLE n 1.515 0.0107 1.515 0.0107 -IT5 CAL CAQ SINGLE n 1.534 0.0100 1.534 0.0100 -IT5 CAM CAQ SINGLE n 1.534 0.0100 1.534 0.0100 -IT5 CAO CAQ SINGLE n 1.529 0.0100 1.529 0.0100 -IT5 SAC HSAC SINGLE n 1.345 0.0041 1.224 0.0200 -IT5 CAE HAE SINGLE n 1.082 0.0130 0.944 0.0161 -IT5 CAF HAF SINGLE n 1.082 0.0130 0.944 0.0175 -IT5 CAG HAG SINGLE n 1.082 0.0130 0.944 0.0175 -IT5 CAH HAH SINGLE n 1.082 0.0130 0.936 0.0166 -IT5 CAI HAI SINGLE n 1.082 0.0130 0.936 0.0166 -IT5 CAJ HAJ SINGLE n 1.089 0.0100 0.983 0.0130 -IT5 CAJ HAJA SINGLE n 1.089 0.0100 0.983 0.0130 -IT5 CAK HAK SINGLE n 1.089 0.0100 0.983 0.0130 -IT5 CAK HAKA SINGLE n 1.089 0.0100 0.983 0.0130 -IT5 CAL HAL SINGLE n 1.089 0.0100 0.983 0.0158 -IT5 CAL HALA SINGLE n 1.089 0.0100 0.983 0.0158 -IT5 CAM HAM SINGLE n 1.089 0.0100 0.983 0.0158 -IT5 CAM HAMA SINGLE n 1.089 0.0100 0.983 0.0158 +IT5 N11 CAD TRIPLE n 1.139 0.0100 1.139 0.0100 +IT5 N22 CAK SINGLE n 1.470 0.0112 1.470 0.0112 +IT5 N22 CAJ SINGLE n 1.470 0.0112 1.470 0.0112 +IT5 N22 CAN SINGLE n 1.350 0.0136 1.350 0.0136 +IT5 SAB CAN DOUBLE n 1.674 0.0190 1.674 0.0190 +IT5 SAC CAN SINGLE n 1.766 0.0200 1.766 0.0200 +IT5 CAD CAQ SINGLE n 1.490 0.0100 1.490 0.0100 +IT5 CAE CAF DOUBLE y 1.375 0.0155 1.375 0.0155 +IT5 CAE CAG SINGLE y 1.375 0.0155 1.375 0.0155 +IT5 CAF CAH SINGLE y 1.386 0.0100 1.386 0.0100 +IT5 CAG CAI DOUBLE y 1.386 0.0100 1.386 0.0100 +IT5 CAH CAO DOUBLE y 1.396 0.0100 1.396 0.0100 +IT5 CAI CAO SINGLE y 1.396 0.0100 1.396 0.0100 +IT5 CAJ CAL SINGLE n 1.514 0.0200 1.514 0.0200 +IT5 CAK CAM SINGLE n 1.514 0.0200 1.514 0.0200 +IT5 CAL CAQ SINGLE n 1.537 0.0115 1.537 0.0115 +IT5 CAM CAQ SINGLE n 1.537 0.0115 1.537 0.0115 +IT5 CAO CAQ SINGLE n 1.539 0.0100 1.539 0.0100 +IT5 SAC HSAC SINGLE n 1.345 0.0041 1.226 0.0200 +IT5 CAE HAE SINGLE n 1.085 0.0150 0.944 0.0170 +IT5 CAF HAF SINGLE n 1.085 0.0150 0.944 0.0180 +IT5 CAG HAG SINGLE n 1.085 0.0150 0.944 0.0180 +IT5 CAH HAH SINGLE n 1.085 0.0150 0.938 0.0132 +IT5 CAI HAI SINGLE n 1.085 0.0150 0.938 0.0132 +IT5 CAJ HAJ SINGLE n 1.092 0.0100 0.984 0.0128 +IT5 CAJ HAJA SINGLE n 1.092 0.0100 0.984 0.0128 +IT5 CAK HAK SINGLE n 1.092 0.0100 0.984 0.0128 +IT5 CAK HAKA SINGLE n 1.092 0.0100 0.984 0.0128 +IT5 CAL HAL SINGLE n 1.092 0.0100 0.981 0.0162 +IT5 CAL HALA SINGLE n 1.092 0.0100 0.981 0.0162 +IT5 CAM HAM SINGLE n 1.092 0.0100 0.981 0.0162 +IT5 CAM HAMA SINGLE n 1.092 0.0100 0.981 0.0162 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -101,62 +138,63 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -IT5 CAK N22 CAJ 112.150 1.50 -IT5 CAK N22 CAN 123.001 1.76 -IT5 CAJ N22 CAN 123.001 1.76 -IT5 CAN SAC HSAC 120.000 3.00 -IT5 N11 CAD CAQ 177.116 1.87 -IT5 CAF CAE CAG 119.841 1.50 -IT5 CAF CAE HAE 120.080 1.50 -IT5 CAG CAE HAE 120.080 1.50 -IT5 CAE CAF CAH 120.220 1.50 -IT5 CAE CAF HAF 119.976 1.50 -IT5 CAH CAF HAF 119.803 1.50 -IT5 CAE CAG CAI 120.220 1.50 -IT5 CAE CAG HAG 119.976 1.50 -IT5 CAI CAG HAG 119.803 1.50 -IT5 CAF CAH CAO 120.858 1.50 -IT5 CAF CAH HAH 119.640 1.50 -IT5 CAO CAH HAH 119.502 1.50 -IT5 CAG CAI CAO 120.858 1.50 -IT5 CAG CAI HAI 119.640 1.50 -IT5 CAO CAI HAI 119.502 1.50 -IT5 N22 CAJ CAL 110.374 1.50 -IT5 N22 CAJ HAJ 109.778 1.50 -IT5 N22 CAJ HAJA 109.778 1.50 -IT5 CAL CAJ HAJ 109.572 1.50 -IT5 CAL CAJ HAJA 109.572 1.50 -IT5 HAJ CAJ HAJA 108.159 1.50 -IT5 N22 CAK CAM 110.374 1.50 -IT5 N22 CAK HAK 109.778 1.50 -IT5 N22 CAK HAKA 109.778 1.50 -IT5 CAM CAK HAK 109.572 1.50 -IT5 CAM CAK HAKA 109.572 1.50 -IT5 HAK CAK HAKA 108.159 1.50 -IT5 CAJ CAL CAQ 111.124 1.57 -IT5 CAJ CAL HAL 109.398 1.50 -IT5 CAJ CAL HALA 109.398 1.50 -IT5 CAQ CAL HAL 109.152 1.50 -IT5 CAQ CAL HALA 109.152 1.50 -IT5 HAL CAL HALA 108.019 1.50 -IT5 CAK CAM CAQ 111.124 1.57 -IT5 CAK CAM HAM 109.398 1.50 -IT5 CAK CAM HAMA 109.398 1.50 -IT5 CAQ CAM HAM 109.152 1.50 -IT5 CAQ CAM HAMA 109.152 1.50 -IT5 HAM CAM HAMA 108.019 1.50 -IT5 N22 CAN SAB 123.651 1.50 -IT5 N22 CAN SAC 113.471 2.44 -IT5 SAB CAN SAC 122.878 3.00 -IT5 CAH CAO CAI 118.002 1.50 -IT5 CAH CAO CAQ 120.999 1.50 -IT5 CAI CAO CAQ 120.999 1.50 -IT5 CAD CAQ CAL 108.226 2.24 -IT5 CAD CAQ CAM 108.226 2.24 -IT5 CAD CAQ CAO 109.012 1.50 -IT5 CAL CAQ CAM 108.836 1.50 -IT5 CAL CAQ CAO 111.001 1.70 -IT5 CAM CAQ CAO 111.001 1.70 +IT5 CAK N22 CAJ 112.839 1.50 +IT5 CAK N22 CAN 123.581 3.00 +IT5 CAJ N22 CAN 123.581 3.00 +IT5 CAN SAC HSAC 97.590 3.00 +IT5 N11 CAD CAQ 180.000 3.00 +IT5 CAF CAE CAG 119.854 1.50 +IT5 CAF CAE HAE 120.073 1.50 +IT5 CAG CAE HAE 120.073 1.50 +IT5 CAE CAF CAH 120.216 1.50 +IT5 CAE CAF HAF 119.975 1.50 +IT5 CAH CAF HAF 119.810 1.50 +IT5 CAE CAG CAI 120.216 1.50 +IT5 CAE CAG HAG 119.975 1.50 +IT5 CAI CAG HAG 119.810 1.50 +IT5 CAF CAH CAO 120.879 1.50 +IT5 CAF CAH HAH 119.713 1.50 +IT5 CAO CAH HAH 119.408 1.50 +IT5 CAG CAI CAO 120.879 1.50 +IT5 CAG CAI HAI 119.713 1.50 +IT5 CAO CAI HAI 119.408 1.50 +IT5 N22 CAJ CAL 110.432 1.50 +IT5 N22 CAJ HAJ 109.588 1.50 +IT5 N22 CAJ HAJA 109.588 1.50 +IT5 CAL CAJ HAJ 109.566 1.50 +IT5 CAL CAJ HAJA 109.566 1.50 +IT5 HAJ CAJ HAJA 108.220 1.50 +IT5 N22 CAK CAM 110.432 1.50 +IT5 N22 CAK HAK 109.588 1.50 +IT5 N22 CAK HAKA 109.588 1.50 +IT5 CAM CAK HAK 109.566 1.50 +IT5 CAM CAK HAKA 109.566 1.50 +IT5 HAK CAK HAKA 108.220 1.50 +IT5 CAJ CAL CAQ 112.237 2.60 +IT5 CAJ CAL HAL 109.382 1.50 +IT5 CAJ CAL HALA 109.382 1.50 +IT5 CAQ CAL HAL 109.205 1.50 +IT5 CAQ CAL HALA 109.205 1.50 +IT5 HAL CAL HALA 108.373 1.50 +IT5 CAK CAM CAQ 112.237 2.60 +IT5 CAK CAM HAM 109.382 1.50 +IT5 CAK CAM HAMA 109.382 1.50 +IT5 CAQ CAM HAM 109.205 1.50 +IT5 CAQ CAM HAMA 109.205 1.50 +IT5 HAM CAM HAMA 108.373 1.50 +IT5 N22 CAN SAB 123.916 3.00 +IT5 N22 CAN SAC 113.542 3.00 +IT5 SAB CAN SAC 122.542 3.00 +IT5 CAH CAO CAI 117.958 1.50 +IT5 CAH CAO CAQ 121.021 1.57 +IT5 CAI CAO CAQ 121.021 1.57 +IT5 CAD CAQ CAL 109.057 3.00 +IT5 CAD CAQ CAM 109.057 3.00 +IT5 CAD CAQ CAO 108.192 1.50 +IT5 CAL CAQ CAM 107.597 1.50 +IT5 CAL CAQ CAO 112.035 3.00 +IT5 CAM CAQ CAO 112.035 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -167,21 +205,22 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -IT5 sp3_sp3_28 N22 CAJ CAL CAQ 60.000 10.0 3 -IT5 sp3_sp3_1 N22 CAK CAM CAQ -60.000 10.0 3 -IT5 sp3_sp3_21 CAJ CAL CAQ CAD 180.000 10.0 3 -IT5 sp3_sp3_11 CAK CAM CAQ CAD 180.000 10.0 3 -IT5 sp2_sp3_13 CAH CAO CAQ CAD 150.000 10.0 6 -IT5 sp2_sp3_10 CAN N22 CAJ CAL 180.000 10.0 6 -IT5 sp2_sp3_4 CAN N22 CAK CAM 180.000 10.0 6 -IT5 sp2_sp2_3 SAB CAN N22 CAK 0.000 5.0 2 -IT5 sp2_sp2_6 SAB CAN SAC HSAC 0.000 5.0 2 -IT5 const_sp2_sp2_1 CAG CAE CAF CAH 0.000 5.0 2 -IT5 const_21 CAF CAE CAG CAI 0.000 10.0 2 -IT5 const_sp2_sp2_5 CAE CAF CAH CAO 0.000 5.0 2 -IT5 const_17 CAE CAG CAI CAO 0.000 10.0 2 -IT5 const_sp2_sp2_9 CAF CAH CAO CAI 0.000 5.0 2 -IT5 const_13 CAG CAI CAO CAH 0.000 10.0 2 +IT5 sp3_sp3_1 N22 CAJ CAL CAQ 60.000 10.0 3 +IT5 sp3_sp3_2 N22 CAK CAM CAQ -60.000 10.0 3 +IT5 sp3_sp3_3 CAJ CAL CAQ CAD 180.000 10.0 3 +IT5 sp3_sp3_4 CAK CAM CAQ CAD 180.000 10.0 3 +IT5 sp2_sp3_1 CAH CAO CAQ CAD 150.000 20.0 6 +IT5 sp2_sp3_2 CAN N22 CAJ CAL 180.000 20.0 6 +IT5 sp2_sp3_3 CAN N22 CAK CAM 180.000 20.0 6 +IT5 sp2_sp2_1 SAB CAN N22 CAK 0.000 5.0 2 +IT5 sp2_sp2_2 SAB CAN SAC HSAC 0.000 5.0 2 +IT5 const_0 CAG CAE CAF CAH 0.000 0.0 1 +IT5 const_1 CAF CAE CAG CAI 0.000 0.0 1 +IT5 const_2 CAE CAF CAH CAO 0.000 0.0 1 +IT5 const_3 CAE CAG CAI CAO 0.000 0.0 1 +IT5 const_4 CAF CAH CAO CAI 0.000 0.0 1 +IT5 const_5 CAG CAI CAO CAH 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -190,47 +229,72 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -IT5 chir_1 CAQ CAD CAO CAL both +IT5 chir_1 CAQ CAD CAO CAL both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -IT5 plan-1 CAE 0.020 -IT5 plan-1 CAF 0.020 -IT5 plan-1 CAG 0.020 -IT5 plan-1 CAH 0.020 -IT5 plan-1 CAI 0.020 -IT5 plan-1 CAO 0.020 -IT5 plan-1 CAQ 0.020 -IT5 plan-1 HAE 0.020 -IT5 plan-1 HAF 0.020 -IT5 plan-1 HAG 0.020 -IT5 plan-1 HAH 0.020 -IT5 plan-1 HAI 0.020 -IT5 plan-2 CAN 0.020 -IT5 plan-2 N22 0.020 -IT5 plan-2 SAB 0.020 -IT5 plan-2 SAC 0.020 +IT5 plan-1 CAE 0.020 +IT5 plan-1 CAF 0.020 +IT5 plan-1 CAG 0.020 +IT5 plan-1 CAH 0.020 +IT5 plan-1 CAI 0.020 +IT5 plan-1 CAO 0.020 +IT5 plan-1 CAQ 0.020 +IT5 plan-1 HAE 0.020 +IT5 plan-1 HAF 0.020 +IT5 plan-1 HAG 0.020 +IT5 plan-1 HAH 0.020 +IT5 plan-1 HAI 0.020 +IT5 plan-2 CAJ 0.020 +IT5 plan-2 CAK 0.020 +IT5 plan-2 CAN 0.020 +IT5 plan-2 N22 0.020 +IT5 plan-3 CAN 0.020 +IT5 plan-3 N22 0.020 +IT5 plan-3 SAB 0.020 +IT5 plan-3 SAC 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +IT5 ring-1 N22 NO +IT5 ring-1 CAJ NO +IT5 ring-1 CAK NO +IT5 ring-1 CAL NO +IT5 ring-1 CAM NO +IT5 ring-1 CAQ NO +IT5 ring-2 CAE YES +IT5 ring-2 CAF YES +IT5 ring-2 CAG YES +IT5 ring-2 CAH YES +IT5 ring-2 CAI YES +IT5 ring-2 CAO YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -IT5 SMILES ACDLabs 12.01 S=C(S)N2CCC(C#N)(c1ccccc1)CC2 -IT5 SMILES_CANONICAL CACTVS 3.370 SC(=S)N1CCC(CC1)(C#N)c2ccccc2 -IT5 SMILES CACTVS 3.370 SC(=S)N1CCC(CC1)(C#N)c2ccccc2 -IT5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 c1ccc(cc1)C2(CCN(CC2)C(=S)S)C#N -IT5 SMILES "OpenEye OEToolkits" 1.7.0 c1ccc(cc1)C2(CCN(CC2)C(=S)S)C#N -IT5 InChI InChI 1.03 InChI=1S/C13H14N2S2/c14-10-13(11-4-2-1-3-5-11)6-8-15(9-7-13)12(16)17/h1-5H,6-9H2,(H,16,17) -IT5 InChIKey InChI 1.03 GPPHSVWKEUXGQQ-UHFFFAOYSA-N +IT5 SMILES ACDLabs 12.01 "S=C(S)N2CCC(C#N)(c1ccccc1)CC2" +IT5 SMILES_CANONICAL CACTVS 3.370 "SC(=S)N1CCC(CC1)(C#N)c2ccccc2" +IT5 SMILES CACTVS 3.370 "SC(=S)N1CCC(CC1)(C#N)c2ccccc2" +IT5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)C2(CCN(CC2)C(=S)S)C#N" +IT5 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)C2(CCN(CC2)C(=S)S)C#N" +IT5 InChI InChI 1.03 "InChI=1S/C13H14N2S2/c14-10-13(11-4-2-1-3-5-11)6-8-15(9-7-13)12(16)17/h1-5H,6-9H2,(H,16,17)" +IT5 InChIKey InChI 1.03 GPPHSVWKEUXGQQ-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -IT5 acedrg 243 "dictionary generator" -IT5 acedrg_database 11 "data source" -IT5 rdkit 2017.03.2 "Chemoinformatics tool" -IT5 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IT5 acedrg 326 "dictionary generator" +IT5 acedrg_database 12 "data source" +IT5 rdkit 2023.03.3 "Chemoinformatics tool" +IT5 servalcat 0.4.120 'optimization tool' diff --git a/i/ITY.cif b/i/ITY.cif index 5a6aaa324..1bba3df4c 100644 --- a/i/ITY.cif +++ b/i/ITY.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,118 +7,170 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ITY ITY "icosa-5,8,11,14-tetraynoic acid" NON-POLYMER 45 22 . -# +ITY ITY "icosa-5,8,11,14-tetraynoic acid" NON-POLYMER 45 22 . + data_comp_ITY -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ITY C03 C CH2 0 11.824 8.875 -12.554 -ITY C04 C CH2 0 11.709 7.961 -11.349 -ITY C05 C CH2 0 10.604 9.722 -12.809 -ITY C06 C CH2 0 12.948 7.107 -11.104 -ITY C07 C CH3 0 10.735 10.628 -14.010 -ITY C08 C CH2 0 11.698 -0.169 -5.550 -ITY C09 C CH2 0 12.208 1.144 -6.127 -ITY C10 C CSP 0 12.759 6.187 -9.960 -ITY C11 C CH2 0 11.375 -0.098 -4.065 -ITY C12 C C 0 13.664 1.452 -5.818 -ITY C13 C CSP 0 12.593 5.508 -8.972 -ITY C14 C CSP 0 10.074 0.557 -3.802 -ITY C15 C CH2 0 12.464 4.670 -7.780 -ITY C16 C CSP 0 9.070 1.262 -3.706 -ITY C17 C CH2 0 7.907 2.155 -3.599 -ITY C18 C CSP 0 11.166 4.933 -7.160 -ITY C19 C CH2 0 8.802 5.378 -6.011 -ITY C20 C CSP 0 8.143 3.327 -4.444 -ITY C21 C CSP 0 10.100 5.152 -6.647 -ITY C22 C CSP 0 8.492 4.233 -5.157 -ITY O01 O O 0 14.537 0.681 -6.263 -ITY O02 O OC -1 13.920 2.463 -5.134 -ITY H032 H H 0 11.996 8.326 -13.349 -ITY H031 H H 0 12.596 9.466 -12.428 -ITY H041 H H 0 10.938 7.369 -11.473 -ITY H042 H H 0 11.541 8.507 -10.553 -ITY H051 H H 0 10.430 10.271 -12.013 -ITY H052 H H 0 9.830 9.131 -12.939 -ITY H062 H H 0 13.717 7.693 -10.924 -ITY H061 H H 0 13.147 6.583 -11.911 -ITY H071 H H 0 9.919 11.147 -14.117 -ITY H073 H H 0 10.884 10.092 -14.808 -ITY H072 H H 0 11.487 11.232 -13.881 -ITY H082 H H 0 12.374 -0.864 -5.690 -ITY H081 H H 0 10.890 -0.440 -6.035 -ITY H091 H H 0 11.657 1.878 -5.783 -ITY H092 H H 0 12.097 1.124 -7.102 -ITY H112 H H 0 12.084 0.399 -3.602 -ITY H111 H H 0 11.356 -1.009 -3.696 -ITY H152 H H 0 13.184 4.877 -7.147 -ITY H151 H H 0 12.528 3.724 -8.030 -ITY H171 H H 0 7.783 2.434 -2.663 -ITY H172 H H 0 7.097 1.689 -3.901 -ITY H191 H H 0 8.109 5.480 -6.697 -ITY H192 H H 0 8.834 6.196 -5.473 +ITY C03 C1 C CH2 0 4.177 -0.021 -1.539 +ITY C04 C2 C CH2 0 2.904 -0.834 -1.266 +ITY C05 C3 C CH2 0 4.150 1.467 -1.180 +ITY C06 C4 C CH2 0 1.875 -0.858 -2.400 +ITY C07 C5 C CH3 0 5.345 2.286 -1.638 +ITY C08 C6 C CH2 0 -2.424 2.810 0.443 +ITY C09 C7 C CH2 0 -2.035 1.699 -0.527 +ITY C10 C8 C CSP 0 0.676 -1.620 -2.025 +ITY C11 C9 C CH2 0 -3.751 2.604 1.190 +ITY C12 C10 C C 0 -0.670 1.875 -1.167 +ITY C13 C11 C CSP 0 -0.304 -2.237 -1.722 +ITY C14 C12 C CSP 0 -3.614 1.665 2.313 +ITY C15 C13 C CH2 0 -1.502 -2.989 -1.352 +ITY C16 C14 C CSP 0 -3.493 0.895 3.221 +ITY C17 C15 C CH2 0 -3.331 -0.059 4.317 +ITY C18 C16 C CSP 0 -1.531 -3.170 0.098 +ITY C19 C17 C CH2 0 -1.596 -3.462 2.750 +ITY C20 C18 C CSP 0 -2.716 -1.276 3.791 +ITY C21 C19 C CSP 0 -1.558 -3.310 1.297 +ITY C22 C20 C CSP 0 -2.208 -2.270 3.333 +ITY O01 O1 O O 0 -0.612 2.335 -2.327 +ITY O02 O2 O OC -1 0.338 1.553 -0.504 +ITY H032 H032 H H 0 4.913 -0.426 -1.030 +ITY H031 H031 H H 0 4.408 -0.108 -2.492 +ITY H041 H041 H H 0 2.470 -0.481 -0.458 +ITY H042 H042 H H 0 3.167 -1.759 -1.067 +ITY H051 H051 H H 0 3.339 1.866 -1.562 +ITY H052 H052 H H 0 4.080 1.541 -0.204 +ITY H062 H062 H H 0 2.279 -1.260 -3.196 +ITY H061 H061 H H 0 1.618 0.060 -2.627 +ITY H071 H071 H H 0 5.244 3.208 -1.334 +ITY H073 H073 H H 0 5.398 2.270 -2.612 +ITY H072 H072 H H 0 6.164 1.909 -1.263 +ITY H082 H082 H H 0 -1.708 2.912 1.106 +ITY H081 H081 H H 0 -2.477 3.655 -0.053 +ITY H091 H091 H H 0 -2.708 1.650 -1.240 +ITY H092 H092 H H 0 -2.045 0.841 -0.051 +ITY H112 H112 H H 0 -4.432 2.271 0.568 +ITY H111 H111 H H 0 -4.067 3.467 1.528 +ITY H152 H152 H H 0 -1.496 -3.866 -1.798 +ITY H151 H151 H H 0 -2.305 -2.501 -1.644 +ITY H171 H171 H H 0 -2.761 0.329 5.019 +ITY H172 H172 H H 0 -4.208 -0.269 4.711 +ITY H191 H191 H H 0 -0.683 -3.575 3.099 +ITY H192 H192 H H 0 -2.119 -4.260 2.990 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ITY C03 C(CCHH)2(H)2 +ITY C04 C(CCHH)2(H)2 +ITY C05 C(CCHH)(CH3)(H)2 +ITY C06 C(CCHH)(CC)(H)2 +ITY C07 C(CCHH)(H)3 +ITY C08 C(CCHH)2(H)2 +ITY C09 C(CCHH)(COO)(H)2 +ITY C10 C(CCHH)(CC) +ITY C11 C(CCHH)(CC)(H)2 +ITY C12 C(CCHH)(O)2 +ITY C13 C(CCHH)(CC) +ITY C14 C(CCHH)(CC) +ITY C15 C(CC)2(H)2 +ITY C16 C(CCHH)(CC) +ITY C17 C(CC)2(H)2 +ITY C18 C(CCHH)(CC) +ITY C19 C(CC)2(H)2 +ITY C20 C(CCHH)(CC) +ITY C21 C(CCHH)(CC) +ITY C22 C(CCHH)(CC) +ITY O01 O(CCO) +ITY O02 O(CCO) +ITY H032 H(CCCH) +ITY H031 H(CCCH) +ITY H041 H(CCCH) +ITY H042 H(CCCH) +ITY H051 H(CCCH) +ITY H052 H(CCCH) +ITY H062 H(CCCH) +ITY H061 H(CCCH) +ITY H071 H(CCHH) +ITY H073 H(CCHH) +ITY H072 H(CCHH) +ITY H082 H(CCCH) +ITY H081 H(CCCH) +ITY H091 H(CCCH) +ITY H092 H(CCCH) +ITY H112 H(CCCH) +ITY H111 H(CCCH) +ITY H152 H(CCCH) +ITY H151 H(CCCH) +ITY H171 H(CCCH) +ITY H172 H(CCCH) +ITY H191 H(CCCH) +ITY H192 H(CCCH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ITY C05 C07 SINGLE n 1.510 0.0200 1.510 0.0200 -ITY C03 C05 SINGLE n 1.507 0.0200 1.507 0.0200 -ITY C03 C04 SINGLE n 1.517 0.0200 1.517 0.0200 -ITY C04 C06 SINGLE n 1.524 0.0200 1.524 0.0200 -ITY C06 C10 SINGLE n 1.479 0.0200 1.479 0.0200 -ITY C10 C13 TRIPLE n 1.209 0.0200 1.209 0.0200 -ITY C13 C15 SINGLE n 1.462 0.0100 1.462 0.0100 -ITY C15 C18 SINGLE n 1.462 0.0100 1.462 0.0100 -ITY C18 C21 TRIPLE n 1.200 0.0200 1.200 0.0200 -ITY C19 C21 SINGLE n 1.462 0.0100 1.462 0.0100 -ITY C19 C22 SINGLE n 1.462 0.0100 1.462 0.0100 -ITY C20 C22 TRIPLE n 1.200 0.0200 1.200 0.0200 -ITY C17 C20 SINGLE n 1.462 0.0100 1.462 0.0100 -ITY C08 C11 SINGLE n 1.519 0.0149 1.519 0.0149 -ITY C08 C09 SINGLE n 1.519 0.0200 1.519 0.0200 -ITY C11 C14 SINGLE n 1.479 0.0200 1.479 0.0200 -ITY C14 C16 TRIPLE n 1.209 0.0200 1.209 0.0200 -ITY C16 C17 SINGLE n 1.462 0.0100 1.462 0.0100 -ITY C09 C12 SINGLE n 1.519 0.0109 1.519 0.0109 -ITY C12 O01 DOUBLE n 1.247 0.0187 1.247 0.0187 -ITY C12 O02 SINGLE n 1.247 0.0187 1.247 0.0187 -ITY C03 H032 SINGLE n 1.089 0.0100 0.981 0.0163 -ITY C03 H031 SINGLE n 1.089 0.0100 0.981 0.0163 -ITY C04 H041 SINGLE n 1.089 0.0100 0.980 0.0146 -ITY C04 H042 SINGLE n 1.089 0.0100 0.980 0.0146 -ITY C05 H051 SINGLE n 1.089 0.0100 0.982 0.0155 -ITY C05 H052 SINGLE n 1.089 0.0100 0.982 0.0155 -ITY C06 H062 SINGLE n 1.089 0.0100 0.983 0.0183 -ITY C06 H061 SINGLE n 1.089 0.0100 0.983 0.0183 -ITY C07 H071 SINGLE n 1.089 0.0100 0.973 0.0157 -ITY C07 H073 SINGLE n 1.089 0.0100 0.973 0.0157 -ITY C07 H072 SINGLE n 1.089 0.0100 0.973 0.0157 -ITY C08 H082 SINGLE n 1.089 0.0100 0.980 0.0188 -ITY C08 H081 SINGLE n 1.089 0.0100 0.980 0.0188 -ITY C09 H091 SINGLE n 1.089 0.0100 0.981 0.0185 -ITY C09 H092 SINGLE n 1.089 0.0100 0.981 0.0185 -ITY C11 H112 SINGLE n 1.089 0.0100 0.983 0.0183 -ITY C11 H111 SINGLE n 1.089 0.0100 0.983 0.0183 -ITY C15 H152 SINGLE n 1.089 0.0100 0.980 0.0154 -ITY C15 H151 SINGLE n 1.089 0.0100 0.980 0.0154 -ITY C17 H171 SINGLE n 1.089 0.0100 0.980 0.0154 -ITY C17 H172 SINGLE n 1.089 0.0100 0.980 0.0154 -ITY C19 H191 SINGLE n 1.089 0.0100 0.980 0.0154 -ITY C19 H192 SINGLE n 1.089 0.0100 0.980 0.0154 +ITY C05 C07 SINGLE n 1.513 0.0200 1.513 0.0200 +ITY C03 C05 SINGLE n 1.520 0.0170 1.520 0.0170 +ITY C03 C04 SINGLE n 1.518 0.0200 1.518 0.0200 +ITY C04 C06 SINGLE n 1.523 0.0200 1.523 0.0200 +ITY C06 C10 SINGLE n 1.470 0.0109 1.470 0.0109 +ITY C10 C13 TRIPLE n 1.197 0.0200 1.197 0.0200 +ITY C13 C15 SINGLE n 1.462 0.0139 1.462 0.0139 +ITY C15 C18 SINGLE n 1.462 0.0139 1.462 0.0139 +ITY C18 C21 TRIPLE n 1.207 0.0200 1.207 0.0200 +ITY C19 C21 SINGLE n 1.462 0.0139 1.462 0.0139 +ITY C19 C22 SINGLE n 1.462 0.0139 1.462 0.0139 +ITY C20 C22 TRIPLE n 1.207 0.0200 1.207 0.0200 +ITY C17 C20 SINGLE n 1.462 0.0139 1.462 0.0139 +ITY C08 C11 SINGLE n 1.526 0.0200 1.526 0.0200 +ITY C08 C09 SINGLE n 1.517 0.0196 1.517 0.0196 +ITY C11 C14 SINGLE n 1.470 0.0109 1.470 0.0109 +ITY C14 C16 TRIPLE n 1.197 0.0200 1.197 0.0200 +ITY C16 C17 SINGLE n 1.462 0.0139 1.462 0.0139 +ITY C09 C12 SINGLE n 1.518 0.0135 1.518 0.0135 +ITY C12 O01 DOUBLE n 1.249 0.0161 1.249 0.0161 +ITY C12 O02 SINGLE n 1.249 0.0161 1.249 0.0161 +ITY C03 H032 SINGLE n 1.092 0.0100 0.982 0.0163 +ITY C03 H031 SINGLE n 1.092 0.0100 0.982 0.0163 +ITY C04 H041 SINGLE n 1.092 0.0100 0.982 0.0149 +ITY C04 H042 SINGLE n 1.092 0.0100 0.982 0.0149 +ITY C05 H051 SINGLE n 1.092 0.0100 0.981 0.0155 +ITY C05 H052 SINGLE n 1.092 0.0100 0.981 0.0155 +ITY C06 H062 SINGLE n 1.092 0.0100 0.979 0.0200 +ITY C06 H061 SINGLE n 1.092 0.0100 0.979 0.0200 +ITY C07 H071 SINGLE n 1.092 0.0100 0.976 0.0140 +ITY C07 H073 SINGLE n 1.092 0.0100 0.976 0.0140 +ITY C07 H072 SINGLE n 1.092 0.0100 0.976 0.0140 +ITY C08 H082 SINGLE n 1.092 0.0100 0.981 0.0154 +ITY C08 H081 SINGLE n 1.092 0.0100 0.981 0.0154 +ITY C09 H091 SINGLE n 1.092 0.0100 0.981 0.0172 +ITY C09 H092 SINGLE n 1.092 0.0100 0.981 0.0172 +ITY C11 H112 SINGLE n 1.092 0.0100 0.979 0.0200 +ITY C11 H111 SINGLE n 1.092 0.0100 0.979 0.0200 +ITY C15 H152 SINGLE n 1.092 0.0100 0.984 0.0100 +ITY C15 H151 SINGLE n 1.092 0.0100 0.984 0.0100 +ITY C17 H171 SINGLE n 1.092 0.0100 0.984 0.0100 +ITY C17 H172 SINGLE n 1.092 0.0100 0.984 0.0100 +ITY C19 H191 SINGLE n 1.092 0.0100 0.984 0.0100 +ITY C19 H192 SINGLE n 1.092 0.0100 0.984 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -127,83 +178,84 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ITY C05 C03 C04 114.362 3.00 -ITY C05 C03 H032 108.653 1.50 -ITY C05 C03 H031 108.653 1.50 -ITY C04 C03 H032 108.698 1.50 -ITY C04 C03 H031 108.698 1.50 -ITY H032 C03 H031 107.646 1.50 -ITY C03 C04 C06 113.671 1.89 -ITY C03 C04 H041 108.698 1.50 -ITY C03 C04 H042 108.698 1.50 -ITY C06 C04 H041 108.651 1.50 -ITY C06 C04 H042 108.651 1.50 -ITY H041 C04 H042 107.646 1.50 -ITY C07 C05 C03 113.719 3.00 -ITY C07 C05 H051 108.918 1.50 -ITY C07 C05 H052 108.918 1.50 -ITY C03 C05 H051 108.758 1.50 -ITY C03 C05 H052 108.758 1.50 -ITY H051 C05 H052 107.763 1.50 -ITY C04 C06 C10 111.265 2.67 -ITY C04 C06 H062 109.246 1.50 -ITY C04 C06 H061 109.246 1.50 -ITY C10 C06 H062 109.155 1.50 -ITY C10 C06 H061 109.155 1.50 -ITY H062 C06 H061 107.879 1.85 -ITY C05 C07 H071 109.554 1.50 -ITY C05 C07 H073 109.554 1.50 -ITY C05 C07 H072 109.554 1.50 -ITY H071 C07 H073 109.380 1.50 -ITY H071 C07 H072 109.380 1.50 -ITY H073 C07 H072 109.380 1.50 -ITY C11 C08 C09 113.194 1.69 -ITY C11 C08 H082 108.651 1.50 -ITY C11 C08 H081 108.651 1.50 -ITY C09 C08 H082 109.164 1.50 -ITY C09 C08 H081 109.164 1.50 -ITY H082 C08 H081 107.646 1.50 -ITY C08 C09 C12 114.612 2.19 -ITY C08 C09 H091 108.815 1.50 -ITY C08 C09 H092 108.815 1.50 -ITY C12 C09 H091 108.404 1.50 -ITY C12 C09 H092 108.404 1.50 -ITY H091 C09 H092 107.521 1.50 -ITY C06 C10 C13 176.497 3.00 -ITY C08 C11 C14 111.265 2.67 -ITY C08 C11 H112 109.246 1.50 -ITY C08 C11 H111 109.246 1.50 -ITY C14 C11 H112 109.155 1.50 -ITY C14 C11 H111 109.155 1.50 -ITY H112 C11 H111 107.879 1.85 -ITY C09 C12 O01 118.214 1.64 -ITY C09 C12 O02 118.214 1.64 -ITY O01 C12 O02 123.571 1.50 -ITY C10 C13 C15 180.000 3.00 -ITY C11 C14 C16 176.497 3.00 -ITY C13 C15 C18 108.144 1.97 -ITY C13 C15 H152 109.528 1.50 -ITY C13 C15 H151 109.528 1.50 -ITY C18 C15 H152 109.528 1.50 -ITY C18 C15 H151 109.528 1.50 -ITY H152 C15 H151 108.396 1.61 -ITY C14 C16 C17 180.000 3.00 -ITY C20 C17 C16 108.144 1.97 -ITY C20 C17 H171 109.528 1.50 -ITY C20 C17 H172 109.528 1.50 -ITY C16 C17 H171 109.528 1.50 -ITY C16 C17 H172 109.528 1.50 -ITY H171 C17 H172 108.396 1.61 -ITY C15 C18 C21 180.000 3.00 -ITY C21 C19 C22 108.144 1.97 -ITY C21 C19 H191 109.528 1.50 -ITY C21 C19 H192 109.528 1.50 -ITY C22 C19 H191 109.528 1.50 -ITY C22 C19 H192 109.528 1.50 -ITY H191 C19 H192 108.396 1.61 -ITY C22 C20 C17 180.000 3.00 -ITY C18 C21 C19 180.000 3.00 -ITY C19 C22 C20 180.000 3.00 +ITY C05 C03 C04 114.717 3.00 +ITY C05 C03 H032 108.530 2.67 +ITY C05 C03 H031 108.530 2.67 +ITY C04 C03 H032 108.648 1.50 +ITY C04 C03 H031 108.648 1.50 +ITY H032 C03 H031 107.566 1.82 +ITY C03 C04 C06 113.762 2.39 +ITY C03 C04 H041 108.648 1.50 +ITY C03 C04 H042 108.648 1.50 +ITY C06 C04 H041 108.822 1.50 +ITY C06 C04 H042 108.822 1.50 +ITY H041 C04 H042 107.566 1.82 +ITY C07 C05 C03 114.014 3.00 +ITY C07 C05 H051 108.861 1.94 +ITY C07 C05 H052 108.861 1.94 +ITY C03 C05 H051 108.682 2.59 +ITY C03 C05 H052 108.682 2.59 +ITY H051 C05 H052 107.740 2.11 +ITY C04 C06 C10 111.072 3.00 +ITY C04 C06 H062 109.283 1.50 +ITY C04 C06 H061 109.283 1.50 +ITY C10 C06 H062 109.279 1.50 +ITY C10 C06 H061 109.279 1.50 +ITY H062 C06 H061 107.484 3.00 +ITY C05 C07 H071 109.544 1.50 +ITY C05 C07 H073 109.544 1.50 +ITY C05 C07 H072 109.544 1.50 +ITY H071 C07 H073 109.381 1.50 +ITY H071 C07 H072 109.381 1.50 +ITY H073 C07 H072 109.381 1.50 +ITY C11 C08 C09 112.997 3.00 +ITY C11 C08 H082 108.822 1.50 +ITY C11 C08 H081 108.822 1.50 +ITY C09 C08 H082 109.158 1.50 +ITY C09 C08 H081 109.158 1.50 +ITY H082 C08 H081 107.566 1.82 +ITY C08 C09 C12 114.806 3.00 +ITY C08 C09 H091 108.817 1.50 +ITY C08 C09 H092 108.817 1.50 +ITY C12 C09 H091 108.472 1.50 +ITY C12 C09 H092 108.472 1.50 +ITY H091 C09 H092 107.541 1.92 +ITY C06 C10 C13 180.000 3.00 +ITY C08 C11 C14 111.072 3.00 +ITY C08 C11 H112 109.283 1.50 +ITY C08 C11 H111 109.283 1.50 +ITY C14 C11 H112 109.279 1.50 +ITY C14 C11 H111 109.279 1.50 +ITY H112 C11 H111 107.484 3.00 +ITY C09 C12 O01 118.251 3.00 +ITY C09 C12 O02 118.251 3.00 +ITY O01 C12 O02 123.498 1.82 +ITY C10 C13 C15 180.000 3.00 +ITY C11 C14 C16 180.000 3.00 +ITY C13 C15 C18 108.638 3.00 +ITY C13 C15 H152 109.594 1.50 +ITY C13 C15 H151 109.594 1.50 +ITY C18 C15 H152 109.594 1.50 +ITY C18 C15 H151 109.594 1.50 +ITY H152 C15 H151 108.026 1.50 +ITY C14 C16 C17 180.000 3.00 +ITY C20 C17 C16 108.638 3.00 +ITY C20 C17 H171 109.594 1.50 +ITY C20 C17 H172 109.594 1.50 +ITY C16 C17 H171 109.594 1.50 +ITY C16 C17 H172 109.594 1.50 +ITY H171 C17 H172 108.026 1.50 +ITY C15 C18 C21 180.000 3.00 +ITY C21 C19 C22 108.638 3.00 +ITY C21 C19 H191 109.594 1.50 +ITY C21 C19 H192 109.594 1.50 +ITY C22 C19 H191 109.594 1.50 +ITY C22 C19 H192 109.594 1.50 +ITY H191 C19 H192 108.026 1.50 +ITY C22 C20 C17 180.000 3.00 +ITY C18 C21 C19 180.000 3.00 +ITY C19 C22 C20 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -214,52 +266,43 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ITY sp3_sp3_19 C05 C03 C04 C06 180.000 10.0 3 -ITY sp3_sp3_10 C04 C03 C05 C07 180.000 10.0 3 -ITY sp3_sp3_40 C10 C13 C15 C18 180.000 10.0 3 -ITY other_tor_4 C11 C14 C16 C17 180.000 10.0 1 -ITY sp3_sp3_43 C21 C18 C15 C13 180.000 10.0 3 -ITY sp3_sp3_76 C14 C16 C17 C20 180.000 10.0 3 -ITY sp3_sp3_52 C22 C20 C17 C16 180.000 10.0 3 -ITY other_tor_2 C15 C18 C21 C19 180.000 10.0 1 -ITY sp3_sp3_46 C18 C21 C19 C22 180.000 10.0 3 -ITY sp3_sp3_49 C20 C22 C19 C21 180.000 10.0 3 -ITY other_tor_3 C17 C20 C22 C19 180.000 10.0 1 -ITY sp3_sp3_28 C03 C04 C06 C10 180.000 10.0 3 -ITY sp3_sp3_1 C03 C05 C07 H071 180.000 10.0 3 -ITY sp3_sp3_37 C13 C10 C06 C04 180.000 10.0 3 -ITY sp3_sp3_64 C11 C08 C09 C12 180.000 10.0 3 -ITY sp3_sp3_55 C09 C08 C11 C14 180.000 10.0 3 -ITY sp2_sp3_2 O01 C12 C09 C08 120.000 10.0 6 -ITY other_tor_1 C06 C10 C13 C15 180.000 10.0 1 -ITY sp3_sp3_73 C16 C14 C11 C08 180.000 10.0 3 +ITY sp3_sp3_1 C05 C03 C04 C06 180.000 10.0 3 +ITY sp3_sp3_2 C04 C03 C05 C07 180.000 10.0 3 +ITY sp3_sp3_3 C03 C04 C06 C10 180.000 10.0 3 +ITY sp3_sp3_4 C03 C05 C07 H071 180.000 10.0 3 +ITY sp3_sp3_5 C11 C08 C09 C12 180.000 10.0 3 +ITY sp3_sp3_6 C09 C08 C11 C14 180.000 10.0 3 +ITY sp2_sp3_1 O01 C12 C09 C08 120.000 20.0 6 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ITY plan-1 C09 0.020 -ITY plan-1 C12 0.020 -ITY plan-1 O01 0.020 -ITY plan-1 O02 0.020 +ITY plan-1 C09 0.020 +ITY plan-1 C12 0.020 +ITY plan-1 O01 0.020 +ITY plan-1 O02 0.020 + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -ITY InChI InChI 1.03 InChI=1S/C20H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-5,8,11,14,17-19H2,1H3,(H,21,22) -ITY InChIKey InChI 1.03 MGLDCXPLYOWQRP-UHFFFAOYSA-N -ITY SMILES_CANONICAL CACTVS 3.385 CCCCCC#CCC#CCC#CCC#CCCCC(O)=O -ITY SMILES CACTVS 3.385 CCCCCC#CCC#CCC#CCC#CCCCC(O)=O -ITY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CCCCCC#CCC#CCC#CCC#CCCCC(=O)O -ITY SMILES "OpenEye OEToolkits" 2.0.6 CCCCCC#CCC#CCC#CCC#CCCCC(=O)O +ITY InChI InChI 1.03 "InChI=1S/C20H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-5,8,11,14,17-19H2,1H3,(H,21,22)" +ITY InChIKey InChI 1.03 MGLDCXPLYOWQRP-UHFFFAOYSA-N +ITY SMILES_CANONICAL CACTVS 3.385 "CCCCCC#CCC#CCC#CCC#CCCCC(O)=O" +ITY SMILES CACTVS 3.385 "CCCCCC#CCC#CCC#CCC#CCCCC(O)=O" +ITY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCC#CCC#CCC#CCC#CCCCC(=O)O" +ITY SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCC#CCC#CCC#CCC#CCCCC(=O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ITY acedrg 243 "dictionary generator" -ITY acedrg_database 11 "data source" -ITY rdkit 2017.03.2 "Chemoinformatics tool" -ITY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ITY acedrg 326 "dictionary generator" +ITY acedrg_database 12 "data source" +ITY rdkit 2023.03.3 "Chemoinformatics tool" +ITY servalcat 0.4.120 'optimization tool' diff --git a/i/IUL.cif b/i/IUL.cif index 9c7fc2654..661d9a8a5 100644 --- a/i/IUL.cif +++ b/i/IUL.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,126 +7,180 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -IUL IUL 4-[(4R)-7-methyl-2,5-bis(oxidanylidene)-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzenecarbonitrile NON-POLYMER 47 31 . -# +IUL IUL "4-[(4R)-7-methyl-2,5-bis(oxidanylidene)-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzenecarbonitrile" NON-POLYMER 47 31 . + data_comp_IUL -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -IUL C1 C CR16 0 27.810 -23.937 8.229 -IUL C2 C CR16 0 28.464 -23.126 7.318 -IUL C3 C CR6 0 28.294 -23.296 5.948 -IUL C4 C CR16 0 27.443 -24.306 5.513 -IUL C5 C CR16 0 26.782 -25.125 6.411 -IUL C6 C CR6 0 26.965 -24.940 7.775 -IUL C7 C CH1 0 29.018 -22.401 4.948 -IUL N8 N NR6 0 28.303 -22.825 2.232 -IUL C9 C CR6 0 29.482 -23.423 2.714 -IUL N10 N NR6 0 29.788 -23.219 3.998 -IUL C11 C CR6 0 27.654 -23.410 1.071 -IUL C12 C CR16 0 28.112 -23.106 -0.201 -IUL C13 C CR16 0 27.490 -23.664 -1.310 -IUL C14 C CR16 0 26.410 -24.520 -1.160 -IUL C15 C CR6 0 25.952 -24.811 0.122 -IUL C16 C CR16 0 26.574 -24.261 1.238 -IUL C17 C CT 0 24.792 -25.736 0.312 -IUL F18 F F 0 23.969 -25.777 -0.734 -IUL F19 F F 0 25.170 -26.992 0.523 -IUL F20 F F 0 24.025 -25.410 1.349 -IUL O21 O O 0 30.189 -24.096 1.975 -IUL C22 C CSP 0 26.279 -25.788 8.717 -IUL N23 N NSP 0 25.738 -26.451 9.487 -IUL C24 C CR66 0 27.737 -21.718 2.890 -IUL C25 C CR66 0 28.056 -21.489 4.205 -IUL C26 C CR6 0 27.452 -20.377 4.886 -IUL N27 N NR6 0 26.720 -19.494 4.163 -IUL N28 N NT 0 26.664 -19.461 2.731 -IUL C29 C CH2 0 26.782 -20.823 2.134 -IUL O30 O O 0 27.586 -20.224 6.099 -IUL C31 C CH3 0 27.658 -18.522 2.187 -IUL H1 H H 0 27.940 -23.804 9.152 -IUL H2 H H 0 29.036 -22.448 7.632 -IUL H4 H H 0 27.317 -24.434 4.589 -IUL H5 H H 0 26.211 -25.802 6.094 -IUL H7 H H 0 29.653 -21.835 5.446 -IUL HN10 H H 0 30.509 -23.606 4.298 -IUL H12 H H 0 28.847 -22.526 -0.314 -IUL H13 H H 0 27.806 -23.457 -2.174 -IUL H14 H H 0 25.995 -24.893 -1.922 -IUL H16 H H 0 26.263 -24.465 2.106 -IUL HN27 H H 0 26.242 -18.896 4.608 -IUL H29 H H 0 25.896 -21.249 2.127 -IUL H29A H H 0 27.096 -20.738 1.206 -IUL H31 H H 0 27.465 -18.354 1.246 -IUL H31A H H 0 28.549 -18.907 2.273 -IUL H31B H H 0 27.616 -17.683 2.682 +IUL C1 C1 C CR16 0 2.885 -2.564 0.316 +IUL C2 C2 C CR16 0 2.275 -1.398 -0.099 +IUL C3 C3 C CR6 0 2.979 -0.204 -0.178 +IUL C4 C4 C CR16 0 4.320 -0.212 0.177 +IUL C5 C5 C CR16 0 4.943 -1.370 0.594 +IUL C6 C6 C CR6 0 4.225 -2.552 0.665 +IUL C7 C7 C CH1 0 2.291 1.083 -0.637 +IUL N8 N8 N NH0 0 -0.477 0.636 -1.268 +IUL C9 C9 C CR6 0 0.496 0.686 -2.324 +IUL N10 N10 N NH1 0 1.774 0.923 -2.001 +IUL C11 C11 C CR6 0 -1.808 0.063 -1.514 +IUL C12 C12 C CR16 0 -2.550 0.405 -2.636 +IUL C13 C13 C CR16 0 -3.790 -0.182 -2.868 +IUL C14 C14 C CR16 0 -4.264 -1.177 -2.040 +IUL C15 C15 C CR6 0 -3.492 -1.573 -0.957 +IUL C16 C16 C CR16 0 -2.263 -0.983 -0.713 +IUL C17 C17 C CT 0 -3.964 -2.644 -0.029 +IUL F18 F18 F F 0 -4.215 -2.190 1.185 +IUL F19 F19 F F 0 -3.079 -3.614 0.135 +IUL F20 F20 F F 0 -5.071 -3.268 -0.403 +IUL O21 O21 O O 0 0.202 0.442 -3.507 +IUL C22 C22 C CSP 0 4.868 -3.765 1.099 +IUL N23 N23 N NSP 0 5.378 -4.728 1.444 +IUL C24 C24 C CR66 0 -0.140 1.223 -0.028 +IUL C25 C25 C CR66 0 1.163 1.482 0.282 +IUL C26 C26 C CR6 0 1.500 2.136 1.578 +IUL N27 N27 N NH1 0 0.495 2.692 2.291 +IUL N28 N28 N N30 0 -0.852 2.816 1.813 +IUL C29 C29 C CH2 0 -1.221 1.648 0.947 +IUL O30 O30 O O 0 2.667 2.193 2.006 +IUL C31 C31 C CH3 0 -1.826 3.116 2.893 +IUL H1 H1 H H 0 2.387 -3.363 0.361 +IUL H2 H2 H H 0 1.360 -1.411 -0.336 +IUL H4 H4 H H 0 4.817 0.592 0.131 +IUL H5 H5 H H 0 5.856 -1.353 0.830 +IUL H7 H7 H H 0 2.957 1.812 -0.646 +IUL HN10 HN10 H H 0 2.330 0.986 -2.665 +IUL H12 H12 H H 0 -2.255 1.101 -3.197 +IUL H13 H13 H H 0 -4.304 0.095 -3.608 +IUL H14 H14 H H 0 -5.100 -1.578 -2.215 +IUL H16 H16 H H 0 -1.756 -1.259 0.039 +IUL HN27 HN27 H H 0 0.690 3.006 3.090 +IUL H29 H29 H H 0 -1.436 0.878 1.521 +IUL H29A H29A H H 0 -2.027 1.886 0.440 +IUL H31 H31 H H 0 -1.855 2.345 3.548 +IUL H31A H31A H H 0 -2.745 3.265 2.495 +IUL H31B H31B H H 0 -1.537 3.953 3.381 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +IUL C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +IUL C2 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<2>,1|N<3>,2|C<3>,2|H<1>} +IUL C3 C[6a](C[6]C[6,6]N[6]H)(C[6a]C[6a]H)2{3|H<1>,4|C<3>} +IUL C4 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<2>,1|N<3>,2|C<3>,2|H<1>} +IUL C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +IUL C6 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +IUL C7 C[6](C[6,6]C[6,6]C[6])(C[6a]C[6a]2)(N[6]C[6]H)(H){1|C<4>,2|C<3>,2|H<1>,2|N<3>,2|O<1>} +IUL N8 N[6](C[6,6]C[6,6]C[6])(C[6a]C[6a]2)(C[6]N[6]O){1|C<4>,1|N<3>,3|C<3>,5|H<1>} +IUL C9 C[6](N[6]C[6,6]C[6a])(N[6]C[6]H)(O){1|C<4>,1|H<1>,4|C<3>} +IUL N10 N[6](C[6]C[6,6]C[6a]H)(C[6]N[6]O)(H){5|C<3>} +IUL C11 C[6a](N[6]C[6,6]C[6])(C[6a]C[6a]H)2{1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>} +IUL C12 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +IUL C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<3>} +IUL C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +IUL C15 C[6a](C[6a]C[6a]H)2(CF3){1|C<3>,1|H<1>,1|N<3>} +IUL C16 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +IUL C17 C(C[6a]C[6a]2)(F)3 +IUL F18 F(CC[6a]FF) +IUL F19 F(CC[6a]FF) +IUL F20 F(CC[6a]FF) +IUL O21 O(C[6]N[6]2) +IUL C22 C(C[6a]C[6a]2)(N) +IUL N23 N(CC[6a]) +IUL C24 C[6,6](N[6]C[6a]C[6])(C[6,6]C[6]2)(C[6]N[6]HH){1|C<4>,1|H<1>,2|N<3>,2|O<1>,3|C<3>} +IUL C25 C[6,6](C[6]C[6a]N[6]H)(C[6,6]C[6]N[6])(C[6]N[6]O){1|N<3>,4|C<3>,4|H<1>} +IUL C26 C[6](C[6,6]C[6,6]C[6])(N[6]N[6]H)(O){1|C<3>,1|H<1>,2|C<4>,2|N<3>} +IUL N27 N[6](C[6]C[6,6]O)(N[6]C[6]C)(H){1|C<3>,1|C<4>,2|H<1>} +IUL N28 N[6](C[6]C[6,6]HH)(N[6]C[6]H)(CH3){1|C<3>,1|N<3>,1|O<1>} +IUL C29 C[6](C[6,6]C[6,6]N[6])(N[6]N[6]C)(H)2{1|C<4>,1|H<1>,3|C<3>} +IUL O30 O(C[6]C[6,6]N[6]) +IUL C31 C(N[6]C[6]N[6])(H)3 +IUL H1 H(C[6a]C[6a]2) +IUL H2 H(C[6a]C[6a]2) +IUL H4 H(C[6a]C[6a]2) +IUL H5 H(C[6a]C[6a]2) +IUL H7 H(C[6]C[6,6]C[6a]N[6]) +IUL HN10 H(N[6]C[6]2) +IUL H12 H(C[6a]C[6a]2) +IUL H13 H(C[6a]C[6a]2) +IUL H14 H(C[6a]C[6a]2) +IUL H16 H(C[6a]C[6a]2) +IUL HN27 H(N[6]C[6]N[6]) +IUL H29 H(C[6]C[6,6]N[6]H) +IUL H29A H(C[6]C[6,6]N[6]H) +IUL H31 H(CN[6]HH) +IUL H31A H(CN[6]HH) +IUL H31B H(CN[6]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -IUL C1 C2 DOUBLE y 1.380 0.0100 1.380 0.0100 -IUL C1 C6 SINGLE y 1.386 0.0100 1.386 0.0100 -IUL C2 C3 SINGLE y 1.386 0.0100 1.386 0.0100 -IUL C3 C4 DOUBLE y 1.386 0.0100 1.386 0.0100 -IUL C3 C7 SINGLE n 1.524 0.0100 1.524 0.0100 -IUL C4 C5 SINGLE y 1.380 0.0100 1.380 0.0100 -IUL C5 C6 DOUBLE y 1.386 0.0100 1.386 0.0100 -IUL C6 C22 SINGLE n 1.441 0.0112 1.441 0.0112 -IUL C7 N10 SINGLE n 1.467 0.0100 1.467 0.0100 -IUL C7 C25 SINGLE n 1.517 0.0100 1.517 0.0100 -IUL N8 C9 SINGLE n 1.378 0.0200 1.378 0.0200 -IUL N8 C11 SINGLE n 1.449 0.0100 1.449 0.0100 -IUL N8 C24 SINGLE n 1.401 0.0100 1.401 0.0100 -IUL C9 N10 SINGLE n 1.329 0.0100 1.329 0.0100 -IUL C9 O21 DOUBLE n 1.222 0.0118 1.222 0.0118 -IUL C11 C12 DOUBLE y 1.382 0.0100 1.382 0.0100 -IUL C11 C16 SINGLE y 1.382 0.0100 1.382 0.0100 -IUL C12 C13 SINGLE y 1.385 0.0100 1.385 0.0100 -IUL C13 C14 DOUBLE y 1.380 0.0131 1.380 0.0131 -IUL C14 C15 SINGLE y 1.386 0.0100 1.386 0.0100 -IUL C15 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 -IUL C15 C17 SINGLE n 1.491 0.0100 1.491 0.0100 -IUL C17 F18 SINGLE n 1.329 0.0183 1.329 0.0183 -IUL C17 F19 SINGLE n 1.329 0.0183 1.329 0.0183 -IUL C17 F20 SINGLE n 1.329 0.0183 1.329 0.0183 -IUL C22 N23 TRIPLE n 1.149 0.0200 1.149 0.0200 -IUL C24 C25 DOUBLE n 1.376 0.0200 1.376 0.0200 -IUL C24 C29 SINGLE n 1.491 0.0200 1.491 0.0200 -IUL C25 C26 SINGLE n 1.429 0.0200 1.429 0.0200 -IUL C26 N27 SINGLE n 1.345 0.0183 1.345 0.0183 -IUL C26 O30 DOUBLE n 1.228 0.0150 1.228 0.0150 -IUL N27 N28 SINGLE n 1.428 0.0100 1.428 0.0100 -IUL N28 C29 SINGLE n 1.474 0.0166 1.474 0.0166 -IUL N28 C31 SINGLE n 1.471 0.0128 1.471 0.0128 -IUL C1 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -IUL C2 H2 SINGLE n 1.082 0.0130 0.941 0.0171 -IUL C4 H4 SINGLE n 1.082 0.0130 0.941 0.0171 -IUL C5 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -IUL C7 H7 SINGLE n 1.089 0.0100 0.986 0.0143 -IUL N10 HN10 SINGLE n 1.016 0.0100 0.871 0.0200 -IUL C12 H12 SINGLE n 1.082 0.0130 0.943 0.0125 -IUL C13 H13 SINGLE n 1.082 0.0130 0.943 0.0185 -IUL C14 H14 SINGLE n 1.082 0.0130 0.944 0.0174 -IUL C16 H16 SINGLE n 1.082 0.0130 0.944 0.0100 -IUL N27 HN27 SINGLE n 1.016 0.0100 0.885 0.0200 -IUL C29 H29 SINGLE n 1.089 0.0100 0.983 0.0108 -IUL C29 H29A SINGLE n 1.089 0.0100 0.983 0.0108 -IUL C31 H31 SINGLE n 1.089 0.0100 0.975 0.0100 -IUL C31 H31A SINGLE n 1.089 0.0100 0.975 0.0100 -IUL C31 H31B SINGLE n 1.089 0.0100 0.975 0.0100 +IUL C1 C2 DOUBLE y 1.380 0.0100 1.380 0.0100 +IUL C1 C6 SINGLE y 1.386 0.0113 1.386 0.0113 +IUL C2 C3 SINGLE y 1.385 0.0100 1.385 0.0100 +IUL C3 C4 DOUBLE y 1.385 0.0100 1.385 0.0100 +IUL C3 C7 SINGLE n 1.526 0.0100 1.526 0.0100 +IUL C4 C5 SINGLE y 1.380 0.0100 1.380 0.0100 +IUL C5 C6 DOUBLE y 1.386 0.0113 1.386 0.0113 +IUL C6 C22 SINGLE n 1.440 0.0107 1.440 0.0107 +IUL C7 N10 SINGLE n 1.466 0.0100 1.466 0.0100 +IUL C7 C25 SINGLE n 1.507 0.0100 1.507 0.0100 +IUL N8 C9 SINGLE n 1.375 0.0200 1.375 0.0200 +IUL N8 C11 SINGLE n 1.443 0.0137 1.443 0.0137 +IUL N8 C24 SINGLE n 1.394 0.0100 1.394 0.0100 +IUL C9 N10 SINGLE n 1.335 0.0100 1.335 0.0100 +IUL C9 O21 DOUBLE n 1.237 0.0200 1.237 0.0200 +IUL C11 C12 DOUBLE y 1.383 0.0104 1.383 0.0104 +IUL C11 C16 SINGLE y 1.390 0.0117 1.390 0.0117 +IUL C12 C13 SINGLE y 1.391 0.0100 1.391 0.0100 +IUL C13 C14 DOUBLE y 1.379 0.0116 1.379 0.0116 +IUL C14 C15 SINGLE y 1.386 0.0100 1.386 0.0100 +IUL C15 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 +IUL C15 C17 SINGLE n 1.488 0.0103 1.488 0.0103 +IUL C17 F18 SINGLE n 1.323 0.0200 1.323 0.0200 +IUL C17 F19 SINGLE n 1.323 0.0200 1.323 0.0200 +IUL C17 F20 SINGLE n 1.323 0.0200 1.323 0.0200 +IUL C22 N23 TRIPLE n 1.143 0.0104 1.143 0.0104 +IUL C24 C25 DOUBLE n 1.357 0.0100 1.357 0.0100 +IUL C24 C29 SINGLE n 1.503 0.0112 1.503 0.0112 +IUL C25 C26 SINGLE n 1.469 0.0200 1.469 0.0200 +IUL C26 N27 SINGLE n 1.344 0.0200 1.344 0.0200 +IUL C26 O30 DOUBLE n 1.237 0.0200 1.237 0.0200 +IUL N27 N28 SINGLE n 1.428 0.0100 1.428 0.0100 +IUL N28 C29 SINGLE n 1.468 0.0187 1.468 0.0187 +IUL N28 C31 SINGLE n 1.477 0.0112 1.477 0.0112 +IUL C1 H1 SINGLE n 1.085 0.0150 0.943 0.0163 +IUL C2 H2 SINGLE n 1.085 0.0150 0.946 0.0100 +IUL C4 H4 SINGLE n 1.085 0.0150 0.946 0.0100 +IUL C5 H5 SINGLE n 1.085 0.0150 0.943 0.0163 +IUL C7 H7 SINGLE n 1.092 0.0100 0.987 0.0150 +IUL N10 HN10 SINGLE n 1.013 0.0120 0.867 0.0200 +IUL C12 H12 SINGLE n 1.085 0.0150 0.942 0.0127 +IUL C13 H13 SINGLE n 1.085 0.0150 0.943 0.0184 +IUL C14 H14 SINGLE n 1.085 0.0150 0.944 0.0143 +IUL C16 H16 SINGLE n 1.085 0.0150 0.948 0.0100 +IUL N27 HN27 SINGLE n 1.013 0.0120 0.876 0.0200 +IUL C29 H29 SINGLE n 1.092 0.0100 0.982 0.0200 +IUL C29 H29A SINGLE n 1.092 0.0100 0.982 0.0200 +IUL C31 H31 SINGLE n 1.092 0.0100 1.011 0.0200 +IUL C31 H31A SINGLE n 1.092 0.0100 1.011 0.0200 +IUL C31 H31B SINGLE n 1.092 0.0100 1.011 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -135,91 +188,92 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -IUL C2 C1 C6 119.831 1.50 -IUL C2 C1 H1 119.769 1.50 -IUL C6 C1 H1 120.400 1.50 -IUL C1 C2 C3 121.074 1.50 -IUL C1 C2 H2 119.560 1.50 -IUL C3 C2 H2 119.367 1.50 -IUL C2 C3 C4 118.008 1.50 -IUL C2 C3 C7 120.996 1.92 -IUL C4 C3 C7 120.996 1.92 -IUL C3 C4 C5 121.074 1.50 -IUL C3 C4 H4 119.367 1.50 -IUL C5 C4 H4 119.560 1.50 -IUL C4 C5 C6 119.831 1.50 -IUL C4 C5 H5 119.769 1.50 -IUL C6 C5 H5 120.400 1.50 -IUL C1 C6 C5 120.182 1.50 -IUL C1 C6 C22 119.909 1.50 -IUL C5 C6 C22 119.909 1.50 -IUL C3 C7 N10 110.468 1.50 -IUL C3 C7 C25 111.419 1.50 -IUL C3 C7 H7 107.947 1.50 -IUL N10 C7 C25 111.627 2.85 -IUL N10 C7 H7 108.076 1.50 -IUL C25 C7 H7 108.164 1.50 -IUL C9 N8 C11 118.132 1.65 -IUL C9 N8 C24 121.910 1.51 -IUL C11 N8 C24 119.958 1.50 -IUL N8 C9 N10 116.824 1.50 -IUL N8 C9 O21 120.426 1.50 -IUL N10 C9 O21 122.749 1.50 -IUL C7 N10 C9 124.561 1.98 -IUL C7 N10 HN10 118.021 1.88 -IUL C9 N10 HN10 117.418 2.07 -IUL N8 C11 C12 120.013 1.50 -IUL N8 C11 C16 120.013 1.50 -IUL C12 C11 C16 119.975 1.50 -IUL C11 C12 C13 119.453 1.50 -IUL C11 C12 H12 120.283 1.50 -IUL C13 C12 H12 120.264 1.50 -IUL C12 C13 C14 120.270 1.50 -IUL C12 C13 H13 119.748 1.50 -IUL C14 C13 H13 119.982 1.50 -IUL C13 C14 C15 118.963 1.50 -IUL C13 C14 H14 120.299 1.50 -IUL C15 C14 H14 120.738 1.50 -IUL C14 C15 C16 121.587 1.50 -IUL C14 C15 C17 119.487 1.50 -IUL C16 C15 C17 118.926 1.50 -IUL C11 C16 C15 119.751 1.50 -IUL C11 C16 H16 120.369 1.50 -IUL C15 C16 H16 119.880 1.50 -IUL C15 C17 F18 112.813 1.50 -IUL C15 C17 F19 112.813 1.50 -IUL C15 C17 F20 112.813 1.50 -IUL F18 C17 F19 105.974 1.50 -IUL F18 C17 F20 105.974 1.50 -IUL F19 C17 F20 105.974 1.50 -IUL C6 C22 N23 177.968 1.50 -IUL N8 C24 C25 120.749 1.50 -IUL N8 C24 C29 116.530 1.50 -IUL C25 C24 C29 122.722 2.42 -IUL C7 C25 C24 122.511 1.50 -IUL C7 C25 C26 117.817 1.52 -IUL C24 C25 C26 119.671 1.50 -IUL C25 C26 N27 120.265 3.00 -IUL C25 C26 O30 119.965 1.50 -IUL N27 C26 O30 119.770 1.83 -IUL C26 N27 N28 122.466 2.74 -IUL C26 N27 HN27 118.041 2.27 -IUL N28 N27 HN27 119.494 3.00 -IUL N27 N28 C29 109.157 1.58 -IUL N27 N28 C31 111.616 2.33 -IUL C29 N28 C31 111.960 2.41 -IUL C24 C29 N28 110.925 2.07 -IUL C24 C29 H29 108.688 1.50 -IUL C24 C29 H29A 108.688 1.50 -IUL N28 C29 H29 109.316 1.50 -IUL N28 C29 H29A 109.316 1.50 -IUL H29 C29 H29A 108.838 1.50 -IUL N28 C31 H31 109.463 1.50 -IUL N28 C31 H31A 109.463 1.50 -IUL N28 C31 H31B 109.463 1.50 -IUL H31 C31 H31A 109.582 1.96 -IUL H31 C31 H31B 109.582 1.96 -IUL H31A C31 H31B 109.582 1.96 +IUL C2 C1 C6 119.903 1.50 +IUL C2 C1 H1 119.765 1.50 +IUL C6 C1 H1 120.332 1.50 +IUL C1 C2 C3 120.936 1.50 +IUL C1 C2 H2 119.628 1.50 +IUL C3 C2 H2 119.436 1.50 +IUL C2 C3 C4 118.163 1.50 +IUL C2 C3 C7 120.918 1.50 +IUL C4 C3 C7 120.918 1.50 +IUL C3 C4 C5 120.936 1.50 +IUL C3 C4 H4 119.436 1.50 +IUL C5 C4 H4 119.628 1.50 +IUL C4 C5 C6 119.903 1.50 +IUL C4 C5 H5 119.765 1.50 +IUL C6 C5 H5 120.332 1.50 +IUL C1 C6 C5 120.158 1.50 +IUL C1 C6 C22 119.921 1.50 +IUL C5 C6 C22 119.921 1.50 +IUL C3 C7 N10 109.606 1.50 +IUL C3 C7 C25 111.582 2.20 +IUL C3 C7 H7 107.888 1.50 +IUL N10 C7 C25 110.576 2.42 +IUL N10 C7 H7 108.008 1.50 +IUL C25 C7 H7 108.180 1.50 +IUL C9 N8 C11 118.006 3.00 +IUL C9 N8 C24 121.639 2.57 +IUL C11 N8 C24 120.355 1.50 +IUL N8 C9 N10 117.070 1.50 +IUL N8 C9 O21 120.395 1.50 +IUL N10 C9 O21 122.535 2.31 +IUL C7 N10 C9 124.308 3.00 +IUL C7 N10 HN10 119.073 1.50 +IUL C9 N10 HN10 116.619 3.00 +IUL N8 C11 C12 120.140 1.50 +IUL N8 C11 C16 120.140 1.50 +IUL C12 C11 C16 119.721 1.50 +IUL C11 C12 C13 119.800 1.50 +IUL C11 C12 H12 120.029 1.50 +IUL C13 C12 H12 120.171 1.50 +IUL C12 C13 C14 120.080 1.50 +IUL C12 C13 H13 119.853 1.50 +IUL C14 C13 H13 120.067 1.50 +IUL C13 C14 C15 118.877 1.50 +IUL C13 C14 H14 120.340 1.50 +IUL C15 C14 H14 120.784 1.50 +IUL C14 C15 C16 121.436 1.50 +IUL C14 C15 C17 119.550 1.50 +IUL C16 C15 C17 119.015 1.50 +IUL C11 C16 C15 120.087 1.50 +IUL C11 C16 H16 120.205 1.50 +IUL C15 C16 H16 119.708 1.50 +IUL C15 C17 F18 112.985 1.80 +IUL C15 C17 F19 112.985 1.80 +IUL C15 C17 F20 112.985 1.80 +IUL F18 C17 F19 105.767 3.00 +IUL F18 C17 F20 105.767 3.00 +IUL F19 C17 F20 105.767 3.00 +IUL C6 C22 N23 180.000 3.00 +IUL N8 C24 C25 120.695 1.50 +IUL N8 C24 C29 116.711 1.90 +IUL C25 C24 C29 122.594 3.00 +IUL C7 C25 C24 122.414 1.50 +IUL C7 C25 C26 118.030 1.50 +IUL C24 C25 C26 119.556 1.61 +IUL C25 C26 N27 119.616 3.00 +IUL C25 C26 O30 120.368 1.78 +IUL N27 C26 O30 120.016 3.00 +IUL C26 N27 N28 123.453 3.00 +IUL C26 N27 HN27 119.285 3.00 +IUL N28 N27 HN27 117.262 3.00 +IUL N27 N28 C29 109.281 1.50 +IUL N27 N28 C31 110.833 3.00 +IUL C29 N28 C31 111.669 3.00 +IUL C24 C29 N28 110.895 2.60 +IUL C24 C29 H29 109.128 1.50 +IUL C24 C29 H29A 109.128 1.50 +IUL N28 C29 H29 109.251 1.50 +IUL N28 C29 H29A 109.251 1.50 +IUL H29 C29 H29A 108.697 1.50 +IUL N28 C31 H31 109.472 1.50 +IUL N28 C31 H31A 109.472 1.50 +IUL N28 C31 H31B 109.472 1.50 +IUL H31 C31 H31A 109.592 3.00 +IUL H31 C31 H31B 109.592 3.00 +IUL H31A C31 H31B 109.592 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -230,34 +284,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -IUL const_21 C6 C1 C2 C3 0.000 10.0 2 -IUL const_42 C2 C1 C6 C22 180.000 10.0 2 -IUL const_sp2_sp2_3 N8 C11 C12 C13 180.000 5.0 2 -IUL const_47 N8 C11 C16 C15 180.000 10.0 2 -IUL const_sp2_sp2_5 C11 C12 C13 C14 0.000 5.0 2 -IUL const_sp2_sp2_9 C12 C13 C14 C15 0.000 5.0 2 -IUL const_14 C13 C14 C15 C17 180.000 10.0 2 -IUL const_19 C17 C15 C16 C11 180.000 10.0 2 -IUL sp2_sp3_23 C14 C15 C17 F18 150.000 10.0 6 -IUL const_25 C1 C2 C3 C4 0.000 10.0 2 -IUL sp2_sp2_1 N8 C24 C25 C7 0.000 5.0 2 -IUL sp2_sp3_32 N8 C24 C29 N28 180.000 10.0 6 -IUL sp2_sp2_8 C7 C25 C26 O30 0.000 5.0 2 -IUL sp2_sp2_11 O30 C26 N27 N28 180.000 5.0 2 -IUL sp2_sp3_2 C26 N27 N28 C31 120.000 10.0 6 -IUL sp3_sp3_2 C24 C29 N28 C31 180.000 10.0 3 -IUL sp3_sp3_7 H31 C31 N28 N27 180.000 10.0 3 -IUL const_29 C2 C3 C4 C5 0.000 10.0 2 -IUL sp2_sp3_11 C2 C3 C7 N10 150.000 10.0 6 -IUL const_33 C3 C4 C5 C6 0.000 10.0 2 -IUL const_38 C4 C5 C6 C22 180.000 10.0 2 -IUL other_tor_1 N23 C22 C6 C1 90.000 10.0 1 -IUL sp2_sp3_18 C24 C25 C7 C3 120.000 10.0 6 -IUL sp2_sp3_6 C9 N10 C7 C3 120.000 10.0 6 -IUL sp2_sp2_25 C12 C11 N8 C9 180.000 5.0 2 -IUL sp2_sp2_21 C25 C24 N8 C9 0.000 5.0 2 -IUL sp2_sp2_20 O21 C9 N8 C11 0.000 5.0 2 -IUL sp2_sp2_15 O21 C9 N10 C7 180.000 5.0 2 +IUL const_0 C6 C1 C2 C3 0.000 0.0 1 +IUL const_1 C2 C1 C6 C22 180.000 0.0 1 +IUL const_2 N8 C11 C12 C13 180.000 0.0 1 +IUL const_3 N8 C11 C16 C15 180.000 0.0 1 +IUL const_4 C11 C12 C13 C14 0.000 0.0 1 +IUL const_5 C12 C13 C14 C15 0.000 0.0 1 +IUL const_6 C13 C14 C15 C17 180.000 0.0 1 +IUL const_7 C17 C15 C16 C11 180.000 0.0 1 +IUL sp2_sp3_1 C14 C15 C17 F18 150.000 20.0 6 +IUL const_8 C1 C2 C3 C4 0.000 0.0 1 +IUL sp2_sp2_1 N8 C24 C25 C7 0.000 5.0 1 +IUL sp2_sp3_2 N8 C24 C29 N28 180.000 20.0 6 +IUL sp2_sp2_2 C7 C25 C26 O30 0.000 5.0 1 +IUL sp2_sp2_3 O30 C26 N27 N28 180.000 5.0 1 +IUL sp2_sp3_3 C26 N27 N28 C31 120.000 20.0 6 +IUL sp3_sp3_1 C24 C29 N28 C31 180.000 10.0 3 +IUL sp3_sp3_2 H31 C31 N28 N27 -60.000 10.0 3 +IUL const_9 C2 C3 C4 C5 0.000 0.0 1 +IUL sp2_sp3_4 C2 C3 C7 N10 150.000 20.0 6 +IUL const_10 C3 C4 C5 C6 0.000 0.0 1 +IUL const_11 C4 C5 C6 C22 180.000 0.0 1 +IUL sp2_sp3_5 C24 C25 C7 C3 120.000 20.0 6 +IUL sp2_sp3_6 C9 N10 C7 C3 120.000 20.0 6 +IUL sp2_sp2_4 C12 C11 N8 C9 180.000 5.0 2 +IUL sp2_sp2_5 C25 C24 N8 C9 0.000 5.0 1 +IUL sp2_sp2_6 O21 C9 N8 C11 0.000 5.0 1 +IUL sp2_sp2_7 O21 C9 N10 C7 180.000 5.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -266,84 +320,117 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -IUL chir_1 C7 N10 C25 C3 negative -IUL chir_2 C17 F18 F19 F20 both -IUL chir_3 N28 N27 C29 C31 positive +IUL chir_1 C7 N10 C25 C3 negative +IUL chir_2 C17 F18 F19 F20 both +IUL chir_3 N28 N27 C29 C31 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -IUL plan-1 C1 0.020 -IUL plan-1 C2 0.020 -IUL plan-1 C22 0.020 -IUL plan-1 C3 0.020 -IUL plan-1 C4 0.020 -IUL plan-1 C5 0.020 -IUL plan-1 C6 0.020 -IUL plan-1 C7 0.020 -IUL plan-1 H1 0.020 -IUL plan-1 H2 0.020 -IUL plan-1 H4 0.020 -IUL plan-1 H5 0.020 -IUL plan-2 C11 0.020 -IUL plan-2 C12 0.020 -IUL plan-2 C13 0.020 -IUL plan-2 C14 0.020 -IUL plan-2 C15 0.020 -IUL plan-2 C16 0.020 -IUL plan-2 C17 0.020 -IUL plan-2 H12 0.020 -IUL plan-2 H13 0.020 -IUL plan-2 H14 0.020 -IUL plan-2 H16 0.020 -IUL plan-2 N8 0.020 -IUL plan-3 C11 0.020 -IUL plan-3 C24 0.020 -IUL plan-3 C9 0.020 -IUL plan-3 N8 0.020 -IUL plan-4 C9 0.020 -IUL plan-4 N10 0.020 -IUL plan-4 N8 0.020 -IUL plan-4 O21 0.020 -IUL plan-5 C7 0.020 -IUL plan-5 C9 0.020 -IUL plan-5 HN10 0.020 -IUL plan-5 N10 0.020 -IUL plan-6 C24 0.020 -IUL plan-6 C25 0.020 -IUL plan-6 C29 0.020 -IUL plan-6 N8 0.020 -IUL plan-7 C24 0.020 -IUL plan-7 C25 0.020 -IUL plan-7 C26 0.020 -IUL plan-7 C7 0.020 -IUL plan-8 C25 0.020 -IUL plan-8 C26 0.020 -IUL plan-8 N27 0.020 -IUL plan-8 O30 0.020 -IUL plan-9 C26 0.020 -IUL plan-9 HN27 0.020 -IUL plan-9 N27 0.020 -IUL plan-9 N28 0.020 +IUL plan-1 C1 0.020 +IUL plan-1 C2 0.020 +IUL plan-1 C22 0.020 +IUL plan-1 C3 0.020 +IUL plan-1 C4 0.020 +IUL plan-1 C5 0.020 +IUL plan-1 C6 0.020 +IUL plan-1 C7 0.020 +IUL plan-1 H1 0.020 +IUL plan-1 H2 0.020 +IUL plan-1 H4 0.020 +IUL plan-1 H5 0.020 +IUL plan-2 C11 0.020 +IUL plan-2 C12 0.020 +IUL plan-2 C13 0.020 +IUL plan-2 C14 0.020 +IUL plan-2 C15 0.020 +IUL plan-2 C16 0.020 +IUL plan-2 C17 0.020 +IUL plan-2 H12 0.020 +IUL plan-2 H13 0.020 +IUL plan-2 H14 0.020 +IUL plan-2 H16 0.020 +IUL plan-2 N8 0.020 +IUL plan-3 C11 0.020 +IUL plan-3 C24 0.020 +IUL plan-3 C9 0.020 +IUL plan-3 N8 0.020 +IUL plan-4 C9 0.020 +IUL plan-4 N10 0.020 +IUL plan-4 N8 0.020 +IUL plan-4 O21 0.020 +IUL plan-5 C7 0.020 +IUL plan-5 C9 0.020 +IUL plan-5 HN10 0.020 +IUL plan-5 N10 0.020 +IUL plan-6 C24 0.020 +IUL plan-6 C25 0.020 +IUL plan-6 C29 0.020 +IUL plan-6 N8 0.020 +IUL plan-7 C24 0.020 +IUL plan-7 C25 0.020 +IUL plan-7 C26 0.020 +IUL plan-7 C7 0.020 +IUL plan-8 C25 0.020 +IUL plan-8 C26 0.020 +IUL plan-8 N27 0.020 +IUL plan-8 O30 0.020 +IUL plan-9 C26 0.020 +IUL plan-9 HN27 0.020 +IUL plan-9 N27 0.020 +IUL plan-9 N28 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +IUL ring-1 C1 YES +IUL ring-1 C2 YES +IUL ring-1 C3 YES +IUL ring-1 C4 YES +IUL ring-1 C5 YES +IUL ring-1 C6 YES +IUL ring-2 C11 YES +IUL ring-2 C12 YES +IUL ring-2 C13 YES +IUL ring-2 C14 YES +IUL ring-2 C15 YES +IUL ring-2 C16 YES +IUL ring-3 C24 NO +IUL ring-3 C25 NO +IUL ring-3 C26 NO +IUL ring-3 N27 NO +IUL ring-3 N28 NO +IUL ring-3 C29 NO +IUL ring-4 C7 NO +IUL ring-4 N8 NO +IUL ring-4 C9 NO +IUL ring-4 N10 NO +IUL ring-4 C24 NO +IUL ring-4 C25 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -IUL InChI InChI 1.03 InChI=1S/C21H16F3N5O2/c1-28-11-16-17(19(30)27-28)18(13-7-5-12(10-25)6-8-13)26-20(31)29(16)15-4-2-3-14(9-15)21(22,23)24/h2-9,18H,11H2,1H3,(H,26,31)(H,27,30)/t18-/m1/s1 -IUL InChIKey InChI 1.03 UPNMBPLODWPJQQ-GOSISDBHSA-N -IUL SMILES_CANONICAL CACTVS 3.385 CN1CC2=C([C@H](NC(=O)N2c3cccc(c3)C(F)(F)F)c4ccc(cc4)C#N)C(=O)N1 -IUL SMILES CACTVS 3.385 CN1CC2=C([CH](NC(=O)N2c3cccc(c3)C(F)(F)F)c4ccc(cc4)C#N)C(=O)N1 -IUL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CN1CC2=C([C@H](NC(=O)N2c3cccc(c3)C(F)(F)F)c4ccc(cc4)C#N)C(=O)N1 -IUL SMILES "OpenEye OEToolkits" 1.7.6 CN1CC2=C(C(NC(=O)N2c3cccc(c3)C(F)(F)F)c4ccc(cc4)C#N)C(=O)N1 +IUL InChI InChI 1.03 "InChI=1S/C21H16F3N5O2/c1-28-11-16-17(19(30)27-28)18(13-7-5-12(10-25)6-8-13)26-20(31)29(16)15-4-2-3-14(9-15)21(22,23)24/h2-9,18H,11H2,1H3,(H,26,31)(H,27,30)/t18-/m1/s1" +IUL InChIKey InChI 1.03 UPNMBPLODWPJQQ-GOSISDBHSA-N +IUL SMILES_CANONICAL CACTVS 3.385 "CN1CC2=C([C@H](NC(=O)N2c3cccc(c3)C(F)(F)F)c4ccc(cc4)C#N)C(=O)N1" +IUL SMILES CACTVS 3.385 "CN1CC2=C([CH](NC(=O)N2c3cccc(c3)C(F)(F)F)c4ccc(cc4)C#N)C(=O)N1" +IUL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1CC2=C([C@H](NC(=O)N2c3cccc(c3)C(F)(F)F)c4ccc(cc4)C#N)C(=O)N1" +IUL SMILES "OpenEye OEToolkits" 1.7.6 "CN1CC2=C(C(NC(=O)N2c3cccc(c3)C(F)(F)F)c4ccc(cc4)C#N)C(=O)N1" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -IUL acedrg 243 "dictionary generator" -IUL acedrg_database 11 "data source" -IUL rdkit 2017.03.2 "Chemoinformatics tool" -IUL refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IUL acedrg 326 "dictionary generator" +IUL acedrg_database 12 "data source" +IUL rdkit 2023.03.3 "Chemoinformatics tool" +IUL servalcat 0.4.120 'optimization tool' diff --git a/i/IUY.cif b/i/IUY.cif index 48a27b687..b0d9c9ebc 100644 --- a/i/IUY.cif +++ b/i/IUY.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,138 +7,198 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -IUY IUY "ethyl (5R)-5-(4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]-1,5-dihydroimidazo[1,2-a]pyrimidin-4-ium-6-carboxylate" NON-POLYMER 53 33 . -# +IUY IUY "ethyl (5R)-5-(4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]-1,5-dihydroimidazo[1,2-a]pyrimidin-4-ium-6-carboxylate" NON-POLYMER 53 33 . + data_comp_IUY -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -IUY C1 C CR6 0 28.104 -21.896 4.636 -IUY C2 C CH1 0 28.483 -23.052 5.566 -IUY C3 C CR6 0 27.658 -22.110 3.358 -IUY N4 N NR6 0 28.083 -23.298 2.678 -IUY C5 C CH3 0 26.818 -21.151 2.572 -IUY C6 C CR6 0 27.330 -23.508 6.461 -IUY C7 C CR16 0 27.463 -23.501 7.845 -IUY C8 C CR16 0 26.427 -23.918 8.662 -IUY C9 C CR6 0 25.237 -24.356 8.096 -IUY C10 C CR16 0 25.091 -24.373 6.715 -IUY C11 C CR16 0 26.135 -23.953 5.908 -IUY C12 C C 0 28.162 -20.541 5.223 -IUY O13 O O 0 28.180 -19.491 4.617 -IUY O14 O O2 0 28.139 -20.572 6.560 -IUY C15 C CH2 0 27.524 -19.449 7.264 -IUY C16 C CH3 0 27.296 -19.833 8.675 -IUY C17 C CSP 0 24.155 -24.792 8.942 -IUY N18 N NSP 0 23.319 -25.154 9.642 -IUY N19 N NR5 1 28.949 -24.174 4.753 -IUY C20 C CR56 0 28.745 -24.275 3.385 -IUY N21 N NR5 0 29.315 -25.458 2.969 -IUY C22 C CR15 0 29.851 -26.069 4.063 -IUY C23 C CR15 0 29.621 -25.276 5.148 -IUY C24 C CR6 0 27.853 -23.525 1.260 -IUY C25 C CR16 0 28.567 -22.810 0.312 -IUY C26 C CR16 0 28.347 -23.041 -1.040 -IUY C27 C CR16 0 27.428 -23.993 -1.454 -IUY C28 C CR6 0 26.719 -24.709 -0.494 -IUY C29 C CR16 0 26.937 -24.484 0.860 -IUY C30 C CT 0 25.726 -25.747 -0.913 -IUY F31 F F 0 25.223 -25.541 -2.128 -IUY F32 F F 0 26.246 -26.969 -0.940 -IUY F33 F F 0 24.672 -25.820 -0.104 -IUY H2 H H 0 29.233 -22.765 6.141 -IUY H5 H H 0 26.227 -21.634 1.978 -IUY H5A H H 0 27.392 -20.568 2.052 -IUY H5B H H 0 26.280 -20.616 3.175 -IUY H7 H H 0 28.267 -23.205 8.233 -IUY H8 H H 0 26.534 -23.903 9.597 -IUY H10 H H 0 24.288 -24.669 6.324 -IUY H11 H H 0 26.032 -23.966 4.973 -IUY H15 H H 0 26.671 -19.213 6.841 -IUY H15A H H 0 28.116 -18.669 7.222 -IUY H16 H H 0 27.204 -19.033 9.218 -IUY H16A H H 0 28.048 -20.357 8.996 -IUY H16B H H 0 26.483 -20.361 8.739 -IUY HN21 H H 0 29.330 -25.767 2.145 -IUY H22 H H 0 30.303 -26.899 4.056 -IUY H23 H H 0 29.884 -25.456 6.035 -IUY H25 H H 0 29.193 -22.159 0.585 -IUY H26 H H 0 28.831 -22.546 -1.681 -IUY H27 H H 0 27.289 -24.142 -2.376 -IUY H29 H H 0 26.457 -24.977 1.508 +IUY C1 C1 C CR6 0 0.537 0.152 -1.421 +IUY C2 C2 C CH1 0 1.433 -1.051 -1.083 +IUY C3 C3 C CR6 0 -0.833 0.086 -1.385 +IUY N4 N4 N NH0 0 -1.490 -1.066 -0.712 +IUY C5 C5 C CH3 0 -1.752 1.104 -1.991 +IUY C6 C6 C CR6 0 2.377 -0.752 0.123 +IUY C7 C7 C CR16 0 3.752 -0.759 -0.035 +IUY C8 C8 C CR16 0 4.595 -0.494 1.025 +IUY C9 C9 C CR6 0 4.062 -0.219 2.273 +IUY C10 C10 C CR16 0 2.688 -0.210 2.449 +IUY C11 C11 C CR16 0 1.861 -0.475 1.377 +IUY C12 C12 C C 0 1.369 1.299 -1.912 +IUY O13 O13 O O 0 2.480 1.171 -2.394 +IUY O14 O14 O O 0 0.821 2.506 -1.671 +IUY C15 C15 C CH2 0 1.524 3.742 -2.040 +IUY C16 C16 C CH3 0 2.035 4.394 -0.800 +IUY C17 C17 C CSP 0 4.934 0.057 3.386 +IUY N18 N18 N NSP 0 5.627 0.276 4.268 +IUY N19 N19 N NH0 1 0.602 -2.247 -0.792 +IUY C20 C20 C CR56 0 -0.741 -2.245 -0.585 +IUY N21 N21 N NH1 0 -1.062 -3.584 -0.334 +IUY C22 C22 C CR15 0 0.078 -4.321 -0.358 +IUY C23 C23 C CR15 0 1.096 -3.489 -0.634 +IUY C24 C24 C CR6 0 -2.756 -0.928 0.019 +IUY C25 C25 C CR16 0 -3.749 -1.887 -0.100 +IUY C26 C26 C CR16 0 -4.934 -1.772 0.619 +IUY C27 C27 C CR16 0 -5.113 -0.743 1.519 +IUY C28 C28 C CR6 0 -4.101 0.192 1.680 +IUY C29 C29 C CR16 0 -2.917 0.082 0.967 +IUY C30 C30 C CT 0 -4.254 1.318 2.648 +IUY F31 F31 F F 0 -5.492 1.530 3.071 +IUY F32 F32 F F 0 -3.883 2.489 2.156 +IUY F33 F33 F F 0 -3.533 1.150 3.742 +IUY H2 H2 H H 0 1.986 -1.261 -1.867 +IUY H5 H5 H H 0 -2.593 0.686 -2.235 +IUY H5A H5A H H 0 -1.349 1.475 -2.791 +IUY H5B H5B H H 0 -1.917 1.815 -1.351 +IUY H7 H7 H H 0 4.120 -0.945 -0.886 +IUY H8 H8 H H 0 5.529 -0.503 0.895 +IUY H10 H10 H H 0 2.316 -0.023 3.295 +IUY H11 H11 H H 0 0.923 -0.468 1.501 +IUY H15 H15 H H 0 0.903 4.348 -2.496 +IUY H15A H15A H H 0 2.269 3.556 -2.649 +IUY H16 H16 H H 0 2.537 5.190 -1.036 +IUY H16A H16A H H 0 2.613 3.776 -0.323 +IUY H16B H16B H H 0 1.287 4.640 -0.232 +IUY HN21 HN21 H H 0 -1.846 -3.925 -0.172 +IUY H22 H22 H H 0 0.138 -5.248 -0.209 +IUY H23 H23 H H 0 2.010 -3.709 -0.716 +IUY H25 H25 H H 0 -3.649 -2.585 -0.724 +IUY H26 H26 H H 0 -5.616 -2.412 0.498 +IUY H27 H27 H H 0 -5.917 -0.681 2.010 +IUY H29 H29 H H 0 -2.239 0.735 1.084 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +IUY C1 C[6](C[6]N[5a,6]C[6a]H)(C[6]N[6]C)(COO){5|C<3>} +IUY C2 C[6](N[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]C)(H){1|C<4>,2|N<3>,3|C<3>,3|H<1>} +IUY C3 C[6](N[6]C[5a,6]C[6a])(C[6]C[6]C)(CH3){1|H<1>,2|N<3>,3|C<3>} +IUY N4 N[6](C[5a,6]N[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]C){1|C<4>,3|H<1>,5|C<3>} +IUY C5 C(C[6]C[6]N[6])(H)3 +IUY C6 C[6a](C[6]N[5a,6]C[6]H)(C[6a]C[6a]H)2{2|H<1>,5|C<3>} +IUY C7 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<2>,1|N<3>,2|C<3>,2|H<1>} +IUY C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +IUY C9 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +IUY C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +IUY C11 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<2>,1|N<3>,2|C<3>,2|H<1>} +IUY C12 C(C[6]C[6]2)(OC)(O) +IUY O13 O(CC[6]O) +IUY O14 O(CC[6]O)(CCHH) +IUY C15 C(CH3)(OC)(H)2 +IUY C16 C(CHHO)(H)3 +IUY C17 C(C[6a]C[6a]2)(N) +IUY N18 N(CC[6a]) +IUY N19 N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(C[5a]C[5a]H){2|H<1>,5|C<3>} +IUY C20 C[5a,6](N[5a,6]C[5a]C[6])(N[6]C[6a]C[6])(N[5a]C[5a]H){1|C<4>,3|H<1>,4|C<3>} +IUY N21 N[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>} +IUY C22 C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6]H)(H){1|C<4>,1|N<3>} +IUY C23 C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|N<3>,2|C<3>,2|H<1>} +IUY C24 C[6a](N[6]C[5a,6]C[6])(C[6a]C[6a]H)2{1|H<1>,2|C<3>,2|C<4>,2|N<3>} +IUY C25 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +IUY C26 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<3>} +IUY C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +IUY C28 C[6a](C[6a]C[6a]H)2(CF3){1|C<3>,1|H<1>,1|N<3>} +IUY C29 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +IUY C30 C(C[6a]C[6a]2)(F)3 +IUY F31 F(CC[6a]FF) +IUY F32 F(CC[6a]FF) +IUY F33 F(CC[6a]FF) +IUY H2 H(C[6]N[5a,6]C[6a]C[6]) +IUY H5 H(CC[6]HH) +IUY H5A H(CC[6]HH) +IUY H5B H(CC[6]HH) +IUY H7 H(C[6a]C[6a]2) +IUY H8 H(C[6a]C[6a]2) +IUY H10 H(C[6a]C[6a]2) +IUY H11 H(C[6a]C[6a]2) +IUY H15 H(CCHO) +IUY H15A H(CCHO) +IUY H16 H(CCHH) +IUY H16A H(CCHH) +IUY H16B H(CCHH) +IUY HN21 H(N[5a]C[5a,6]C[5a]) +IUY H22 H(C[5a]C[5a]N[5a]) +IUY H23 H(C[5a]N[5a,6]C[5a]) +IUY H25 H(C[6a]C[6a]2) +IUY H26 H(C[6a]C[6a]2) +IUY H27 H(C[6a]C[6a]2) +IUY H29 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -IUY C1 C2 SINGLE n 1.521 0.0100 1.521 0.0100 -IUY C1 C3 DOUBLE n 1.356 0.0100 1.356 0.0100 -IUY C1 C12 SINGLE n 1.462 0.0118 1.462 0.0118 -IUY C2 C6 SINGLE n 1.528 0.0100 1.528 0.0100 -IUY C2 N19 SINGLE n 1.463 0.0110 1.463 0.0110 -IUY C3 N4 SINGLE n 1.380 0.0200 1.380 0.0200 -IUY C3 C5 SINGLE n 1.487 0.0123 1.487 0.0123 -IUY N4 C20 SINGLE n 1.368 0.0200 1.368 0.0200 -IUY N4 C24 SINGLE n 1.449 0.0100 1.449 0.0100 -IUY C6 C7 DOUBLE y 1.386 0.0100 1.386 0.0100 -IUY C6 C11 SINGLE y 1.386 0.0100 1.386 0.0100 -IUY C7 C8 SINGLE y 1.380 0.0100 1.380 0.0100 -IUY C8 C9 DOUBLE y 1.386 0.0100 1.386 0.0100 -IUY C9 C10 SINGLE y 1.386 0.0100 1.386 0.0100 -IUY C9 C17 SINGLE n 1.441 0.0112 1.441 0.0112 -IUY C10 C11 DOUBLE y 1.380 0.0100 1.380 0.0100 -IUY C12 O13 DOUBLE n 1.209 0.0129 1.209 0.0129 -IUY C12 O14 SINGLE n 1.332 0.0104 1.332 0.0104 -IUY O14 C15 SINGLE n 1.457 0.0120 1.457 0.0120 -IUY C15 C16 SINGLE n 1.478 0.0200 1.478 0.0200 -IUY C17 N18 TRIPLE n 1.149 0.0200 1.149 0.0200 -IUY N19 C20 DOUBLE y 1.393 0.0126 1.393 0.0126 -IUY N19 C23 SINGLE y 1.350 0.0165 1.350 0.0165 -IUY C20 N21 SINGLE y 1.375 0.0109 1.375 0.0109 -IUY N21 C22 SINGLE y 1.363 0.0141 1.363 0.0141 -IUY C22 C23 DOUBLE y 1.363 0.0131 1.363 0.0131 -IUY C24 C25 DOUBLE y 1.382 0.0100 1.382 0.0100 -IUY C24 C29 SINGLE y 1.382 0.0100 1.382 0.0100 -IUY C25 C26 SINGLE y 1.385 0.0100 1.385 0.0100 -IUY C26 C27 DOUBLE y 1.380 0.0131 1.380 0.0131 -IUY C27 C28 SINGLE y 1.386 0.0100 1.386 0.0100 -IUY C28 C29 DOUBLE y 1.385 0.0100 1.385 0.0100 -IUY C28 C30 SINGLE n 1.491 0.0100 1.491 0.0100 -IUY C30 F31 SINGLE n 1.329 0.0183 1.329 0.0183 -IUY C30 F32 SINGLE n 1.329 0.0183 1.329 0.0183 -IUY C30 F33 SINGLE n 1.329 0.0183 1.329 0.0183 -IUY C2 H2 SINGLE n 1.089 0.0100 0.987 0.0158 -IUY C5 H5 SINGLE n 1.089 0.0100 0.969 0.0150 -IUY C5 H5A SINGLE n 1.089 0.0100 0.969 0.0150 -IUY C5 H5B SINGLE n 1.089 0.0100 0.969 0.0150 -IUY C7 H7 SINGLE n 1.082 0.0130 0.941 0.0171 -IUY C8 H8 SINGLE n 1.082 0.0130 0.941 0.0168 -IUY C10 H10 SINGLE n 1.082 0.0130 0.941 0.0168 -IUY C11 H11 SINGLE n 1.082 0.0130 0.941 0.0171 -IUY C15 H15 SINGLE n 1.089 0.0100 0.980 0.0148 -IUY C15 H15A SINGLE n 1.089 0.0100 0.980 0.0148 -IUY C16 H16 SINGLE n 1.089 0.0100 0.971 0.0156 -IUY C16 H16A SINGLE n 1.089 0.0100 0.971 0.0156 -IUY C16 H16B SINGLE n 1.089 0.0100 0.971 0.0156 -IUY N21 HN21 SINGLE n 1.016 0.0100 0.880 0.0200 -IUY C22 H22 SINGLE n 1.082 0.0130 0.945 0.0191 -IUY C23 H23 SINGLE n 1.082 0.0130 0.942 0.0152 -IUY C25 H25 SINGLE n 1.082 0.0130 0.943 0.0125 -IUY C26 H26 SINGLE n 1.082 0.0130 0.943 0.0185 -IUY C27 H27 SINGLE n 1.082 0.0130 0.944 0.0174 -IUY C29 H29 SINGLE n 1.082 0.0130 0.944 0.0100 +IUY C1 C2 SINGLE n 1.528 0.0100 1.528 0.0100 +IUY C1 C3 DOUBLE n 1.355 0.0100 1.355 0.0100 +IUY C1 C12 SINGLE n 1.474 0.0132 1.474 0.0132 +IUY C2 C6 SINGLE n 1.539 0.0200 1.539 0.0200 +IUY C2 N19 SINGLE n 1.489 0.0200 1.489 0.0200 +IUY C3 N4 SINGLE n 1.422 0.0200 1.422 0.0200 +IUY C3 C5 SINGLE n 1.490 0.0106 1.490 0.0106 +IUY N4 C20 SINGLE n 1.375 0.0200 1.375 0.0200 +IUY N4 C24 SINGLE n 1.443 0.0137 1.443 0.0137 +IUY C6 C7 DOUBLE y 1.382 0.0100 1.382 0.0100 +IUY C6 C11 SINGLE y 1.382 0.0100 1.382 0.0100 +IUY C7 C8 SINGLE y 1.380 0.0100 1.380 0.0100 +IUY C8 C9 DOUBLE y 1.386 0.0113 1.386 0.0113 +IUY C9 C10 SINGLE y 1.386 0.0113 1.386 0.0113 +IUY C9 C17 SINGLE n 1.440 0.0107 1.440 0.0107 +IUY C10 C11 DOUBLE y 1.380 0.0100 1.380 0.0100 +IUY C12 O13 DOUBLE n 1.210 0.0126 1.210 0.0126 +IUY C12 O14 SINGLE n 1.334 0.0125 1.334 0.0125 +IUY O14 C15 SINGLE n 1.458 0.0126 1.458 0.0126 +IUY C15 C16 SINGLE n 1.490 0.0200 1.490 0.0200 +IUY C17 N18 TRIPLE n 1.143 0.0104 1.143 0.0104 +IUY N19 C20 DOUBLE y 1.371 0.0200 1.371 0.0200 +IUY N19 C23 SINGLE y 1.347 0.0189 1.347 0.0189 +IUY C20 N21 SINGLE y 1.385 0.0200 1.385 0.0200 +IUY N21 C22 SINGLE y 1.358 0.0200 1.358 0.0200 +IUY C22 C23 DOUBLE y 1.349 0.0200 1.349 0.0200 +IUY C24 C25 DOUBLE y 1.383 0.0104 1.383 0.0104 +IUY C24 C29 SINGLE y 1.390 0.0117 1.390 0.0117 +IUY C25 C26 SINGLE y 1.391 0.0100 1.391 0.0100 +IUY C26 C27 DOUBLE y 1.379 0.0116 1.379 0.0116 +IUY C27 C28 SINGLE y 1.386 0.0100 1.386 0.0100 +IUY C28 C29 DOUBLE y 1.385 0.0100 1.385 0.0100 +IUY C28 C30 SINGLE n 1.488 0.0103 1.488 0.0103 +IUY C30 F31 SINGLE n 1.323 0.0200 1.323 0.0200 +IUY C30 F32 SINGLE n 1.323 0.0200 1.323 0.0200 +IUY C30 F33 SINGLE n 1.323 0.0200 1.323 0.0200 +IUY C2 H2 SINGLE n 1.092 0.0100 0.982 0.0100 +IUY C5 H5 SINGLE n 1.092 0.0100 0.971 0.0157 +IUY C5 H5A SINGLE n 1.092 0.0100 0.971 0.0157 +IUY C5 H5B SINGLE n 1.092 0.0100 0.971 0.0157 +IUY C7 H7 SINGLE n 1.085 0.0150 0.946 0.0100 +IUY C8 H8 SINGLE n 1.085 0.0150 0.943 0.0163 +IUY C10 H10 SINGLE n 1.085 0.0150 0.943 0.0163 +IUY C11 H11 SINGLE n 1.085 0.0150 0.946 0.0100 +IUY C15 H15 SINGLE n 1.092 0.0100 0.981 0.0200 +IUY C15 H15A SINGLE n 1.092 0.0100 0.981 0.0200 +IUY C16 H16 SINGLE n 1.092 0.0100 0.971 0.0156 +IUY C16 H16A SINGLE n 1.092 0.0100 0.971 0.0156 +IUY C16 H16B SINGLE n 1.092 0.0100 0.971 0.0156 +IUY N21 HN21 SINGLE n 1.013 0.0120 0.871 0.0105 +IUY C22 H22 SINGLE n 1.085 0.0150 0.941 0.0200 +IUY C23 H23 SINGLE n 1.085 0.0150 0.944 0.0100 +IUY C25 H25 SINGLE n 1.085 0.0150 0.942 0.0127 +IUY C26 H26 SINGLE n 1.085 0.0150 0.943 0.0184 +IUY C27 H27 SINGLE n 1.085 0.0150 0.944 0.0143 +IUY C29 H29 SINGLE n 1.085 0.0150 0.948 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -147,101 +206,102 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -IUY C2 C1 C3 122.565 1.50 -IUY C2 C1 C12 115.909 1.50 -IUY C3 C1 C12 121.527 1.74 -IUY C1 C2 C6 112.455 1.50 -IUY C1 C2 N19 108.288 1.50 -IUY C1 C2 H2 109.175 1.50 -IUY C6 C2 N19 111.028 1.50 -IUY C6 C2 H2 108.855 1.50 -IUY N19 C2 H2 109.114 1.50 -IUY C1 C3 N4 118.073 1.66 -IUY C1 C3 C5 125.500 1.83 -IUY N4 C3 C5 116.426 1.58 -IUY C3 N4 C20 118.934 2.03 -IUY C3 N4 C24 120.998 1.50 -IUY C20 N4 C24 120.068 1.91 -IUY C3 C5 H5 109.539 1.50 -IUY C3 C5 H5A 109.539 1.50 -IUY C3 C5 H5B 109.539 1.50 -IUY H5 C5 H5A 109.380 1.50 -IUY H5 C5 H5B 109.380 1.50 -IUY H5A C5 H5B 109.380 1.50 -IUY C2 C6 C7 120.611 1.50 -IUY C2 C6 C11 120.611 1.50 -IUY C7 C6 C11 118.778 1.50 -IUY C6 C7 C8 120.821 1.50 -IUY C6 C7 H7 119.583 1.50 -IUY C8 C7 H7 119.596 1.50 -IUY C7 C8 C9 119.743 1.50 -IUY C7 C8 H8 119.813 1.50 -IUY C9 C8 H8 120.444 1.50 -IUY C8 C9 C10 120.094 1.50 -IUY C8 C9 C17 119.953 1.50 -IUY C10 C9 C17 119.953 1.50 -IUY C9 C10 C11 119.743 1.50 -IUY C9 C10 H10 120.444 1.50 -IUY C11 C10 H10 119.813 1.50 -IUY C6 C11 C10 120.821 1.50 -IUY C6 C11 H11 119.583 1.50 -IUY C10 C11 H11 119.596 1.50 -IUY C1 C12 O13 127.078 1.50 -IUY C1 C12 O14 110.392 1.50 -IUY O13 C12 O14 122.530 1.50 -IUY C12 O14 C15 116.691 1.50 -IUY O14 C15 C16 108.484 2.03 -IUY O14 C15 H15 109.811 1.50 -IUY O14 C15 H15A 109.811 1.50 -IUY C16 C15 H15 110.009 1.50 -IUY C16 C15 H15A 110.009 1.50 -IUY H15 C15 H15A 108.453 1.50 -IUY C15 C16 H16 109.517 1.50 -IUY C15 C16 H16A 109.517 1.50 -IUY C15 C16 H16B 109.517 1.50 -IUY H16 C16 H16A 109.410 1.50 -IUY H16 C16 H16B 109.410 1.50 -IUY H16A C16 H16B 109.410 1.50 -IUY C9 C17 N18 177.968 1.50 -IUY C2 N19 C20 124.881 1.85 -IUY C2 N19 C23 127.670 2.38 -IUY C20 N19 C23 107.449 1.50 -IUY N4 C20 N19 122.687 1.50 -IUY N4 C20 N21 129.750 1.56 -IUY N19 C20 N21 107.562 1.50 -IUY C20 N21 C22 107.971 1.50 -IUY C20 N21 HN21 125.846 3.00 -IUY C22 N21 HN21 126.183 1.50 -IUY N21 C22 C23 108.056 1.50 -IUY N21 C22 H22 125.184 1.50 -IUY C23 C22 H22 126.759 1.50 -IUY N19 C23 C22 108.961 1.50 -IUY N19 C23 H23 124.798 1.93 -IUY C22 C23 H23 126.241 1.50 -IUY N4 C24 C25 120.031 1.50 -IUY N4 C24 C29 120.031 1.50 -IUY C25 C24 C29 119.938 1.50 -IUY C24 C25 C26 119.637 1.50 -IUY C24 C25 H25 120.111 1.50 -IUY C26 C25 H25 120.252 1.50 -IUY C25 C26 C27 120.233 1.50 -IUY C25 C26 H26 119.767 1.50 -IUY C27 C26 H26 120.000 1.50 -IUY C26 C27 C28 118.927 1.50 -IUY C26 C27 H27 120.317 1.50 -IUY C28 C27 H27 120.756 1.50 -IUY C27 C28 C29 121.551 1.50 -IUY C27 C28 C30 119.505 1.50 -IUY C29 C28 C30 118.944 1.50 -IUY C24 C29 C28 119.714 1.50 -IUY C24 C29 H29 120.387 1.50 -IUY C28 C29 H29 119.898 1.50 -IUY C28 C30 F31 112.813 1.50 -IUY C28 C30 F32 112.813 1.50 -IUY C28 C30 F33 112.813 1.50 -IUY F31 C30 F32 105.974 1.50 -IUY F31 C30 F33 105.974 1.50 -IUY F32 C30 F33 105.974 1.50 +IUY C2 C1 C3 122.011 1.92 +IUY C2 C1 C12 114.989 3.00 +IUY C3 C1 C12 123.000 3.00 +IUY C1 C2 C6 111.468 2.55 +IUY C1 C2 N19 107.817 1.50 +IUY C1 C2 H2 108.951 1.50 +IUY C6 C2 N19 110.781 1.50 +IUY C6 C2 H2 108.578 1.50 +IUY N19 C2 H2 108.583 1.50 +IUY C1 C3 N4 117.507 1.50 +IUY C1 C3 C5 125.168 2.62 +IUY N4 C3 C5 117.325 2.29 +IUY C3 N4 C20 118.830 3.00 +IUY C3 N4 C24 120.188 2.22 +IUY C20 N4 C24 120.981 1.75 +IUY C3 C5 H5 109.550 1.50 +IUY C3 C5 H5A 109.550 1.50 +IUY C3 C5 H5B 109.550 1.50 +IUY H5 C5 H5A 109.328 2.26 +IUY H5 C5 H5B 109.328 2.26 +IUY H5A C5 H5B 109.328 2.26 +IUY C2 C6 C7 120.753 1.50 +IUY C2 C6 C11 120.753 1.50 +IUY C7 C6 C11 118.495 1.50 +IUY C6 C7 C8 120.999 1.50 +IUY C6 C7 H7 119.464 1.50 +IUY C8 C7 H7 119.537 1.50 +IUY C7 C8 C9 119.751 1.50 +IUY C7 C8 H8 119.841 1.50 +IUY C9 C8 H8 120.408 1.50 +IUY C8 C9 C10 120.006 1.50 +IUY C8 C9 C17 119.997 1.50 +IUY C10 C9 C17 119.997 1.50 +IUY C9 C10 C11 119.751 1.50 +IUY C9 C10 H10 120.408 1.50 +IUY C11 C10 H10 119.841 1.50 +IUY C6 C11 C10 120.999 1.50 +IUY C6 C11 H11 119.464 1.50 +IUY C10 C11 H11 119.537 1.50 +IUY C1 C12 O13 124.595 3.00 +IUY C1 C12 O14 112.733 3.00 +IUY O13 C12 O14 122.672 2.07 +IUY C12 O14 C15 116.615 1.50 +IUY O14 C15 C16 108.519 3.00 +IUY O14 C15 H15 109.831 1.50 +IUY O14 C15 H15A 109.831 1.50 +IUY C16 C15 H15 109.945 1.68 +IUY C16 C15 H15A 109.945 1.68 +IUY H15 C15 H15A 108.417 1.56 +IUY C15 C16 H16 109.499 1.50 +IUY C15 C16 H16A 109.499 1.50 +IUY C15 C16 H16B 109.499 1.50 +IUY H16 C16 H16A 109.425 1.50 +IUY H16 C16 H16B 109.425 1.50 +IUY H16A C16 H16B 109.425 1.50 +IUY C9 C17 N18 180.000 3.00 +IUY C2 N19 C20 124.427 3.00 +IUY C2 N19 C23 125.706 3.00 +IUY C20 N19 C23 109.866 1.50 +IUY N4 C20 N19 123.207 3.00 +IUY N4 C20 N21 128.997 3.00 +IUY N19 C20 N21 107.796 3.00 +IUY C20 N21 C22 106.862 3.00 +IUY C20 N21 HN21 126.924 3.00 +IUY C22 N21 HN21 126.214 3.00 +IUY N21 C22 C23 107.311 1.50 +IUY N21 C22 H22 126.133 3.00 +IUY C23 C22 H22 126.557 1.50 +IUY N19 C23 C22 108.165 2.02 +IUY N19 C23 H23 124.367 3.00 +IUY C22 C23 H23 127.467 1.50 +IUY N4 C24 C25 120.127 1.50 +IUY N4 C24 C29 120.127 1.50 +IUY C25 C24 C29 119.746 1.50 +IUY C24 C25 C26 119.671 1.50 +IUY C24 C25 H25 120.094 1.50 +IUY C26 C25 H25 120.235 1.50 +IUY C25 C26 C27 120.106 1.50 +IUY C25 C26 H26 119.840 1.50 +IUY C27 C26 H26 120.054 1.50 +IUY C26 C27 C28 118.903 1.50 +IUY C26 C27 H27 120.327 1.50 +IUY C28 C27 H27 120.771 1.50 +IUY C27 C28 C29 121.461 1.50 +IUY C27 C28 C30 119.537 1.50 +IUY C29 C28 C30 119.002 1.50 +IUY C24 C29 C28 120.113 1.50 +IUY C24 C29 H29 120.192 1.50 +IUY C28 C29 H29 119.695 1.50 +IUY C28 C30 F31 112.985 1.80 +IUY C28 C30 F32 112.985 1.80 +IUY C28 C30 F33 112.985 1.80 +IUY F31 C30 F32 105.767 3.00 +IUY F31 C30 F33 105.767 3.00 +IUY F32 C30 F33 105.767 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -252,37 +312,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -IUY sp2_sp3_5 C12 C1 C2 C6 -60.000 10.0 6 -IUY sp2_sp2_14 C2 C1 C12 O13 0.000 5.0 2 -IUY sp2_sp2_12 C12 C1 C3 C5 0.000 5.0 2 -IUY sp2_sp2_22 O13 C12 O14 C15 0.000 5.0 2 -IUY sp3_sp3_1 C16 C15 O14 C12 180.000 10.0 3 -IUY sp3_sp3_4 O14 C15 C16 H16 180.000 10.0 3 -IUY const_21 N4 C20 N19 C2 0.000 10.0 2 -IUY const_62 C22 C23 N19 C2 180.000 10.0 2 -IUY const_27 N4 C20 N21 C22 180.000 10.0 2 -IUY sp2_sp3_7 C20 N19 C2 C1 0.000 10.0 6 -IUY sp2_sp3_13 C7 C6 C2 C1 150.000 10.0 6 -IUY const_29 C23 C22 N21 C20 0.000 10.0 2 -IUY const_33 N21 C22 C23 N19 0.000 10.0 2 -IUY const_39 N4 C24 C25 C26 180.000 10.0 2 -IUY const_67 N4 C24 C29 C28 180.000 10.0 2 -IUY const_41 C24 C25 C26 C27 0.000 10.0 2 -IUY const_45 C25 C26 C27 C28 0.000 10.0 2 -IUY const_50 C26 C27 C28 C30 180.000 10.0 2 -IUY const_55 C30 C28 C29 C24 180.000 10.0 2 -IUY sp2_sp3_25 C27 C28 C30 F31 150.000 10.0 6 -IUY sp2_sp2_7 C5 C3 N4 C20 180.000 5.0 2 -IUY sp2_sp3_19 C1 C3 C5 H5 150.000 10.0 6 -IUY sp2_sp2_1 N19 C20 N4 C3 0.000 5.0 2 -IUY sp2_sp2_17 C25 C24 N4 C3 180.000 5.0 2 -IUY const_58 C10 C11 C6 C2 180.000 10.0 2 -IUY const_sp2_sp2_3 C2 C6 C7 C8 180.000 5.0 2 -IUY const_sp2_sp2_5 C6 C7 C8 C9 0.000 5.0 2 -IUY const_10 C7 C8 C9 C17 180.000 10.0 2 -IUY other_tor_1 N18 C17 C9 C8 90.000 10.0 1 -IUY const_14 C11 C10 C9 C17 180.000 10.0 2 -IUY const_17 C9 C10 C11 C6 0.000 10.0 2 +IUY sp2_sp3_1 C12 C1 C2 C6 -60.000 20.0 6 +IUY sp2_sp2_1 C2 C1 C12 O13 0.000 5.0 2 +IUY sp2_sp2_2 C12 C1 C3 C5 0.000 5.0 1 +IUY sp2_sp2_3 O13 C12 O14 C15 0.000 5.0 2 +IUY sp2_sp3_2 C16 C15 O14 C12 180.000 20.0 3 +IUY sp3_sp3_1 O14 C15 C16 H16 180.000 10.0 3 +IUY const_0 N4 C20 N19 C2 0.000 0.0 1 +IUY const_1 C22 C23 N19 C2 180.000 0.0 1 +IUY const_2 N4 C20 N21 C22 180.000 0.0 1 +IUY sp2_sp3_3 C20 N19 C2 C1 0.000 20.0 6 +IUY sp2_sp3_4 C7 C6 C2 C1 150.000 20.0 6 +IUY const_3 C23 C22 N21 C20 0.000 0.0 1 +IUY const_4 N21 C22 C23 N19 0.000 0.0 1 +IUY const_5 N4 C24 C25 C26 180.000 0.0 1 +IUY const_6 N4 C24 C29 C28 180.000 0.0 1 +IUY const_7 C24 C25 C26 C27 0.000 0.0 1 +IUY const_8 C25 C26 C27 C28 0.000 0.0 1 +IUY const_9 C26 C27 C28 C30 180.000 0.0 1 +IUY const_10 C30 C28 C29 C24 180.000 0.0 1 +IUY sp2_sp3_5 C27 C28 C30 F31 150.000 20.0 6 +IUY sp2_sp2_4 C5 C3 N4 C20 180.000 5.0 1 +IUY sp2_sp3_6 C1 C3 C5 H5 150.000 20.0 6 +IUY sp2_sp2_5 N19 C20 N4 C3 0.000 5.0 1 +IUY sp2_sp2_6 C25 C24 N4 C3 180.000 5.0 2 +IUY const_11 C10 C11 C6 C2 180.000 0.0 1 +IUY const_12 C2 C6 C7 C8 180.000 0.0 1 +IUY const_13 C6 C7 C8 C9 0.000 0.0 1 +IUY const_14 C7 C8 C9 C17 180.000 0.0 1 +IUY const_15 C11 C10 C9 C17 180.000 0.0 1 +IUY const_16 C9 C10 C11 C6 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -291,81 +351,113 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -IUY chir_1 C2 N19 C1 C6 negative -IUY chir_2 C30 F31 F32 F33 both +IUY chir_1 C2 N19 C1 C6 negative +IUY chir_2 C30 F31 F32 F33 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -IUY plan-1 C10 0.020 -IUY plan-1 C11 0.020 -IUY plan-1 C17 0.020 -IUY plan-1 C2 0.020 -IUY plan-1 C6 0.020 -IUY plan-1 C7 0.020 -IUY plan-1 C8 0.020 -IUY plan-1 C9 0.020 -IUY plan-1 H10 0.020 -IUY plan-1 H11 0.020 -IUY plan-1 H7 0.020 -IUY plan-1 H8 0.020 -IUY plan-2 C2 0.020 -IUY plan-2 C20 0.020 -IUY plan-2 C22 0.020 -IUY plan-2 C23 0.020 -IUY plan-2 H22 0.020 -IUY plan-2 H23 0.020 -IUY plan-2 HN21 0.020 -IUY plan-2 N19 0.020 -IUY plan-2 N21 0.020 -IUY plan-2 N4 0.020 -IUY plan-3 C24 0.020 -IUY plan-3 C25 0.020 -IUY plan-3 C26 0.020 -IUY plan-3 C27 0.020 -IUY plan-3 C28 0.020 -IUY plan-3 C29 0.020 -IUY plan-3 C30 0.020 -IUY plan-3 H25 0.020 -IUY plan-3 H26 0.020 -IUY plan-3 H27 0.020 -IUY plan-3 H29 0.020 -IUY plan-3 N4 0.020 -IUY plan-4 C1 0.020 -IUY plan-4 C12 0.020 -IUY plan-4 C2 0.020 -IUY plan-4 C3 0.020 -IUY plan-5 C1 0.020 -IUY plan-5 C3 0.020 -IUY plan-5 C5 0.020 -IUY plan-5 N4 0.020 -IUY plan-6 C20 0.020 -IUY plan-6 C24 0.020 -IUY plan-6 C3 0.020 -IUY plan-6 N4 0.020 -IUY plan-7 C1 0.020 -IUY plan-7 C12 0.020 -IUY plan-7 O13 0.020 -IUY plan-7 O14 0.020 +IUY plan-1 C10 0.020 +IUY plan-1 C11 0.020 +IUY plan-1 C17 0.020 +IUY plan-1 C2 0.020 +IUY plan-1 C6 0.020 +IUY plan-1 C7 0.020 +IUY plan-1 C8 0.020 +IUY plan-1 C9 0.020 +IUY plan-1 H10 0.020 +IUY plan-1 H11 0.020 +IUY plan-1 H7 0.020 +IUY plan-1 H8 0.020 +IUY plan-2 C2 0.020 +IUY plan-2 C20 0.020 +IUY plan-2 C22 0.020 +IUY plan-2 C23 0.020 +IUY plan-2 H22 0.020 +IUY plan-2 H23 0.020 +IUY plan-2 HN21 0.020 +IUY plan-2 N19 0.020 +IUY plan-2 N21 0.020 +IUY plan-2 N4 0.020 +IUY plan-3 C24 0.020 +IUY plan-3 C25 0.020 +IUY plan-3 C26 0.020 +IUY plan-3 C27 0.020 +IUY plan-3 C28 0.020 +IUY plan-3 C29 0.020 +IUY plan-3 C30 0.020 +IUY plan-3 H25 0.020 +IUY plan-3 H26 0.020 +IUY plan-3 H27 0.020 +IUY plan-3 H29 0.020 +IUY plan-3 N4 0.020 +IUY plan-4 C1 0.020 +IUY plan-4 C12 0.020 +IUY plan-4 C2 0.020 +IUY plan-4 C3 0.020 +IUY plan-5 C1 0.020 +IUY plan-5 C3 0.020 +IUY plan-5 C5 0.020 +IUY plan-5 N4 0.020 +IUY plan-6 C20 0.020 +IUY plan-6 C24 0.020 +IUY plan-6 C3 0.020 +IUY plan-6 N4 0.020 +IUY plan-7 C1 0.020 +IUY plan-7 C12 0.020 +IUY plan-7 O13 0.020 +IUY plan-7 O14 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +IUY ring-1 C1 NO +IUY ring-1 C2 NO +IUY ring-1 C3 NO +IUY ring-1 N4 NO +IUY ring-1 N19 NO +IUY ring-1 C20 NO +IUY ring-2 C6 YES +IUY ring-2 C7 YES +IUY ring-2 C8 YES +IUY ring-2 C9 YES +IUY ring-2 C10 YES +IUY ring-2 C11 YES +IUY ring-3 N19 YES +IUY ring-3 C20 YES +IUY ring-3 N21 YES +IUY ring-3 C22 YES +IUY ring-3 C23 YES +IUY ring-4 C24 YES +IUY ring-4 C25 YES +IUY ring-4 C26 YES +IUY ring-4 C27 YES +IUY ring-4 C28 YES +IUY ring-4 C29 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -IUY InChI InChI 1.03 InChI=1S/C24H19F3N4O2/c1-3-33-22(32)20-15(2)31(19-6-4-5-18(13-19)24(25,26)27)23-29-11-12-30(23)21(20)17-9-7-16(14-28)8-10-17/h4-13,21H,3H2,1-2H3/p+1/t21-/m1/s1 -IUY InChIKey InChI 1.03 JHIVXCHUXFMPOR-OAQYLSRUSA-O -IUY SMILES_CANONICAL CACTVS 3.385 CCOC(=O)C1=C(C)N(c2cccc(c2)C(F)(F)F)c3[nH]cc[n+]3[C@@H]1c4ccc(cc4)C#N -IUY SMILES CACTVS 3.385 CCOC(=O)C1=C(C)N(c2cccc(c2)C(F)(F)F)c3[nH]cc[n+]3[CH]1c4ccc(cc4)C#N -IUY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CCOC(=O)C1=C(N(c2[nH]cc[n+]2[C@@H]1c3ccc(cc3)C#N)c4cccc(c4)C(F)(F)F)C -IUY SMILES "OpenEye OEToolkits" 1.7.6 CCOC(=O)C1=C(N(c2[nH]cc[n+]2C1c3ccc(cc3)C#N)c4cccc(c4)C(F)(F)F)C +IUY InChI InChI 1.03 "InChI=1S/C24H19F3N4O2/c1-3-33-22(32)20-15(2)31(19-6-4-5-18(13-19)24(25,26)27)23-29-11-12-30(23)21(20)17-9-7-16(14-28)8-10-17/h4-13,21H,3H2,1-2H3/p+1/t21-/m1/s1" +IUY InChIKey InChI 1.03 JHIVXCHUXFMPOR-OAQYLSRUSA-O +IUY SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)C1=C(C)N(c2cccc(c2)C(F)(F)F)c3[nH]cc[n+]3[C@@H]1c4ccc(cc4)C#N" +IUY SMILES CACTVS 3.385 "CCOC(=O)C1=C(C)N(c2cccc(c2)C(F)(F)F)c3[nH]cc[n+]3[CH]1c4ccc(cc4)C#N" +IUY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOC(=O)C1=C(N(c2[nH]cc[n+]2[C@@H]1c3ccc(cc3)C#N)c4cccc(c4)C(F)(F)F)C" +IUY SMILES "OpenEye OEToolkits" 1.7.6 "CCOC(=O)C1=C(N(c2[nH]cc[n+]2C1c3ccc(cc3)C#N)c4cccc(c4)C(F)(F)F)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -IUY acedrg 243 "dictionary generator" -IUY acedrg_database 11 "data source" -IUY rdkit 2017.03.2 "Chemoinformatics tool" -IUY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IUY acedrg 326 "dictionary generator" +IUY acedrg_database 12 "data source" +IUY rdkit 2023.03.3 "Chemoinformatics tool" +IUY servalcat 0.4.120 'optimization tool' diff --git a/i/IVU.cif b/i/IVU.cif index b6d2cd83b..c7a01f8a3 100644 --- a/i/IVU.cif +++ b/i/IVU.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,143 +7,206 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -IVU IVU 3-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-5-{2-[4-METHYL-6-(METHYLAMINO)PYRIDIN-2-YL]ETHYL}BENZONITRILE NON-POLYMER 56 29 . -# +IVU IVU "3-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-5-{2-[4-METHYL-6-(METHYLAMINO)PYRIDIN-2-YL]ETHYL}BENZONITRILE" NON-POLYMER 56 29 . + data_comp_IVU -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -IVU C29 C CH3 0 1.059 17.796 23.150 -IVU C24 C CR6 0 2.024 17.675 24.305 -IVU C25 C CR16 0 2.978 16.663 24.332 -IVU C23 C CR16 0 1.980 18.569 25.365 -IVU C20 C CR6 0 3.859 16.564 25.403 -IVU C22 C CR6 0 2.896 18.423 26.425 -IVU N28 N NH2 0 2.885 19.266 27.466 -IVU C19 C CH2 0 4.911 15.487 25.478 -IVU N21 N NRD6 0 3.818 17.435 26.435 -IVU C14 C CR6 0 7.273 14.805 24.819 -IVU C13 C CR16 0 7.292 13.797 23.851 -IVU C18 C CH2 0 6.225 15.891 24.788 -IVU C16 C CR6 0 9.213 13.781 25.845 -IVU C12 C CR6 0 8.253 12.782 23.859 -IVU C17 C CR16 0 9.207 12.791 24.868 -IVU C10 C CH2 0 7.328 10.521 23.144 -IVU N01 N NRD6 0 6.204 9.280 21.378 -IVU C02 C CR6 0 6.153 8.335 20.416 -IVU C09 C CH3 0 9.641 6.831 20.577 -IVU C04 C CR6 0 8.432 7.689 20.855 -IVU C03 C CR16 0 7.263 7.515 20.129 -IVU C06 C CR6 0 7.344 9.448 22.085 -IVU N07 N NH1 0 4.965 8.233 19.750 -IVU N27 N NSP 0 10.990 13.797 27.729 -IVU C26 C CSP 0 10.213 13.773 26.883 -IVU C05 C CR16 0 8.465 8.668 21.843 -IVU C11 C CH2 0 8.251 11.703 22.802 -IVU C15 C CR16 0 8.245 14.779 25.810 -IVU C08 C CH3 0 4.690 7.275 18.696 -IVU H291 H H 0 0.477 18.562 23.286 -IVU H292 H H 0 0.521 16.990 23.090 -IVU H293 H H 0 1.555 17.913 22.323 -IVU H25 H H 0 3.022 16.047 23.620 -IVU H23 H H 0 1.343 19.264 25.372 -IVU H281 H H 0 3.462 19.165 28.120 -IVU H282 H H 0 2.300 19.920 27.492 -IVU H191 H H 0 4.560 14.676 25.052 -IVU H192 H H 0 5.091 15.282 26.419 -IVU H13 H H 0 6.639 13.802 23.173 -IVU H181 H H 0 6.580 16.694 25.230 -IVU H182 H H 0 6.032 16.125 23.852 -IVU H17 H H 0 9.861 12.111 24.885 -IVU H101 H H 0 7.614 10.126 23.994 -IVU H102 H H 0 6.411 10.850 23.255 -IVU H091 H H 0 9.355 5.956 20.268 -IVU H092 H H 0 10.163 6.730 21.390 -IVU H093 H H 0 10.188 7.251 19.893 -IVU H03 H H 0 7.221 6.858 19.456 -IVU H07 H H 0 4.309 8.800 19.984 -IVU H05 H H 0 9.253 8.796 22.344 -IVU H111 H H 0 9.167 11.367 22.685 -IVU H112 H H 0 7.964 12.093 21.946 -IVU H15 H H 0 8.243 15.455 26.470 -IVU H081 H H 0 5.335 7.386 17.980 -IVU H082 H H 0 3.795 7.422 18.350 -IVU H083 H H 0 4.754 6.374 19.051 +IVU C29 C29 C CH3 0 0.753 17.523 23.315 +IVU C24 C24 C CR6 0 1.820 17.537 24.376 +IVU C25 C25 C CR16 0 2.830 16.581 24.394 +IVU C23 C23 C CR16 0 1.830 18.508 25.358 +IVU C20 C20 C CR6 0 3.808 16.606 25.372 +IVU C22 C22 C CR6 0 2.853 18.492 26.341 +IVU N28 N28 N NH2 0 2.915 19.408 27.323 +IVU C19 C19 C CH2 0 4.920 15.582 25.427 +IVU N21 N21 N N20 0 3.820 17.550 26.335 +IVU C14 C14 C CR6 0 7.242 14.942 24.607 +IVU C13 C13 C CR16 0 7.239 13.894 23.689 +IVU C18 C18 C CH2 0 6.152 15.990 24.595 +IVU C16 C16 C CR6 0 9.279 14.033 25.542 +IVU C12 C12 C CR6 0 8.227 12.913 23.674 +IVU C17 C17 C CR16 0 9.252 12.998 24.618 +IVU C10 C10 C CH2 0 7.415 10.556 23.174 +IVU N01 N01 N N20 0 6.421 9.340 21.317 +IVU C02 C02 C CR6 0 6.377 8.335 20.426 +IVU C09 C09 C CH3 0 9.495 6.345 21.301 +IVU C04 C04 C CR6 0 8.413 7.391 21.304 +IVU C03 C03 C CR16 0 7.373 7.335 20.395 +IVU C06 C06 C CR6 0 7.436 9.397 22.202 +IVU N07 N07 N NH1 0 5.269 8.455 19.615 +IVU N27 N27 N NSP 0 11.192 14.164 27.279 +IVU C26 C26 C CSP 0 10.347 14.106 26.511 +IVU C05 C05 C CR16 0 8.434 8.442 22.212 +IVU C11 C11 C CH2 0 8.190 11.787 22.665 +IVU C15 C15 C CR16 0 8.282 14.998 25.537 +IVU C08 C08 C CH3 0 4.846 7.576 18.538 +IVU H291 H291 H H 0 -0.077 17.878 23.678 +IVU H292 H292 H H 0 0.602 16.611 23.011 +IVU H293 H293 H H 0 1.034 18.070 22.563 +IVU H25 H25 H H 0 2.847 15.908 23.734 +IVU H23 H23 H H 0 1.163 19.172 25.378 +IVU H281 H281 H H 0 3.559 19.374 27.917 +IVU H282 H282 H H 0 2.313 20.043 27.375 +IVU H191 H191 H H 0 4.581 14.719 25.096 +IVU H192 H192 H H 0 5.193 15.460 26.365 +IVU H13 H13 H H 0 6.538 13.846 23.055 +IVU H181 H181 H H 0 6.509 16.837 24.948 +IVU H182 H182 H H 0 5.870 16.156 23.668 +IVU H17 H17 H H 0 9.931 12.341 24.622 +IVU H101 H101 H H 0 6.479 10.812 23.339 +IVU H102 H102 H H 0 7.803 10.264 24.030 +IVU H091 H091 H H 0 9.128 5.492 21.011 +IVU H092 H092 H H 0 9.861 6.246 22.197 +IVU H093 H093 H H 0 10.204 6.613 20.692 +IVU H03 H03 H H 0 7.337 6.634 19.769 +IVU H07 H07 H H 0 4.766 9.140 19.768 +IVU H05 H05 H H 0 9.134 8.502 22.841 +IVU H111 H111 H H 0 9.110 11.517 22.444 +IVU H112 H112 H H 0 7.771 12.107 21.834 +IVU H15 H15 H H 0 8.300 15.703 26.166 +IVU H081 H081 H H 0 5.558 6.968 18.300 +IVU H082 H082 H H 0 4.611 8.107 17.762 +IVU H083 H083 H H 0 4.071 7.068 18.823 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +IVU C29 C(C[6a]C[6a]2)(H)3 +IVU C24 C[6a](C[6a]C[6a]H)2(CH3){1|C<4>,1|N<2>,1|N<3>} +IVU C25 C[6a](C[6a]C[6a]C)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +IVU C23 C[6a](C[6a]C[6a]C)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>} +IVU C20 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,1|C<4>,1|N<3>} +IVU C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHH){1|C<3>,2|C<4>} +IVU N28 N(C[6a]C[6a]N[6a])(H)2 +IVU C19 C(C[6a]C[6a]N[6a])(CC[6a]HH)(H)2 +IVU N21 N[6a](C[6a]C[6a]C)(C[6a]C[6a]N){1|C<3>,2|H<1>} +IVU C14 C[6a](C[6a]C[6a]H)2(CCHH){1|C<2>,1|C<3>,1|C<4>} +IVU C13 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +IVU C18 C(C[6a]C[6a]2)(CC[6a]HH)(H)2 +IVU C16 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|C<4>} +IVU C12 C[6a](C[6a]C[6a]H)2(CCHH){1|C<2>,1|C<3>,1|C<4>} +IVU C17 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +IVU C10 C(C[6a]C[6a]N[6a])(CC[6a]HH)(H)2 +IVU N01 N[6a](C[6a]C[6a]C)(C[6a]C[6a]N){1|C<3>,2|H<1>} +IVU C02 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NCH){1|C<3>,2|C<4>} +IVU C09 C(C[6a]C[6a]2)(H)3 +IVU C04 C[6a](C[6a]C[6a]H)2(CH3){1|C<4>,1|N<2>,1|N<3>} +IVU C03 C[6a](C[6a]C[6a]C)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>} +IVU C06 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,1|C<4>,1|N<3>} +IVU N07 N(C[6a]C[6a]N[6a])(CH3)(H) +IVU N27 N(CC[6a]) +IVU C26 C(C[6a]C[6a]2)(N) +IVU C05 C[6a](C[6a]C[6a]C)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +IVU C11 C(C[6a]C[6a]2)(CC[6a]HH)(H)2 +IVU C15 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +IVU C08 C(NC[6a]H)(H)3 +IVU H291 H(CC[6a]HH) +IVU H292 H(CC[6a]HH) +IVU H293 H(CC[6a]HH) +IVU H25 H(C[6a]C[6a]2) +IVU H23 H(C[6a]C[6a]2) +IVU H281 H(NC[6a]H) +IVU H282 H(NC[6a]H) +IVU H191 H(CC[6a]CH) +IVU H192 H(CC[6a]CH) +IVU H13 H(C[6a]C[6a]2) +IVU H181 H(CC[6a]CH) +IVU H182 H(CC[6a]CH) +IVU H17 H(C[6a]C[6a]2) +IVU H101 H(CC[6a]CH) +IVU H102 H(CC[6a]CH) +IVU H091 H(CC[6a]HH) +IVU H092 H(CC[6a]HH) +IVU H093 H(CC[6a]HH) +IVU H03 H(C[6a]C[6a]2) +IVU H07 H(NC[6a]C) +IVU H05 H(C[6a]C[6a]2) +IVU H111 H(CC[6a]CH) +IVU H112 H(CC[6a]CH) +IVU H15 H(C[6a]C[6a]2) +IVU H081 H(CHHN) +IVU H082 H(CHHN) +IVU H083 H(CHHN) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -IVU C29 C24 SINGLE n 1.509 0.0144 1.509 0.0144 -IVU C24 C25 DOUBLE y 1.388 0.0100 1.388 0.0100 -IVU C24 C23 SINGLE y 1.383 0.0100 1.383 0.0100 -IVU C25 C20 SINGLE y 1.378 0.0181 1.378 0.0181 -IVU C23 C22 DOUBLE y 1.398 0.0169 1.398 0.0169 -IVU C22 N28 SINGLE n 1.335 0.0166 1.335 0.0166 -IVU C22 N21 SINGLE y 1.343 0.0133 1.343 0.0133 -IVU C20 N21 DOUBLE y 1.347 0.0100 1.347 0.0100 -IVU C20 C19 SINGLE n 1.507 0.0100 1.507 0.0100 -IVU C19 C18 SINGLE n 1.538 0.0110 1.538 0.0110 -IVU C14 C18 SINGLE n 1.510 0.0100 1.510 0.0100 -IVU C14 C13 DOUBLE y 1.394 0.0100 1.394 0.0100 -IVU C14 C15 SINGLE y 1.385 0.0100 1.385 0.0100 -IVU C13 C12 SINGLE y 1.394 0.0100 1.394 0.0100 -IVU C16 C15 DOUBLE y 1.388 0.0100 1.388 0.0100 -IVU C16 C26 SINGLE n 1.441 0.0104 1.441 0.0104 -IVU C16 C17 SINGLE y 1.388 0.0100 1.388 0.0100 -IVU N27 C26 TRIPLE n 1.149 0.0200 1.149 0.0200 -IVU C12 C17 DOUBLE y 1.385 0.0100 1.385 0.0100 -IVU C12 C11 SINGLE n 1.510 0.0100 1.510 0.0100 -IVU C10 C11 SINGLE n 1.538 0.0110 1.538 0.0110 -IVU C10 C06 SINGLE n 1.507 0.0100 1.507 0.0100 -IVU N01 C06 DOUBLE y 1.347 0.0100 1.347 0.0100 -IVU C06 C05 SINGLE y 1.378 0.0181 1.378 0.0181 -IVU N01 C02 SINGLE y 1.344 0.0100 1.344 0.0100 -IVU C04 C05 DOUBLE y 1.388 0.0100 1.388 0.0100 -IVU C09 C04 SINGLE n 1.509 0.0144 1.509 0.0144 -IVU C04 C03 SINGLE y 1.383 0.0100 1.383 0.0100 -IVU C02 C03 DOUBLE y 1.403 0.0100 1.403 0.0100 -IVU C02 N07 SINGLE n 1.351 0.0166 1.351 0.0166 -IVU N07 C08 SINGLE n 1.450 0.0100 1.450 0.0100 -IVU C29 H291 SINGLE n 1.089 0.0100 0.971 0.0135 -IVU C29 H292 SINGLE n 1.089 0.0100 0.971 0.0135 -IVU C29 H293 SINGLE n 1.089 0.0100 0.971 0.0135 -IVU C25 H25 SINGLE n 1.082 0.0130 0.943 0.0168 -IVU C23 H23 SINGLE n 1.082 0.0130 0.943 0.0168 -IVU N28 H281 SINGLE n 1.016 0.0100 0.877 0.0200 -IVU N28 H282 SINGLE n 1.016 0.0100 0.877 0.0200 -IVU C19 H191 SINGLE n 1.089 0.0100 0.980 0.0175 -IVU C19 H192 SINGLE n 1.089 0.0100 0.980 0.0175 -IVU C13 H13 SINGLE n 1.082 0.0130 0.941 0.0156 -IVU C18 H181 SINGLE n 1.089 0.0100 0.983 0.0181 -IVU C18 H182 SINGLE n 1.089 0.0100 0.983 0.0181 -IVU C17 H17 SINGLE n 1.082 0.0130 0.944 0.0123 -IVU C10 H101 SINGLE n 1.089 0.0100 0.980 0.0175 -IVU C10 H102 SINGLE n 1.089 0.0100 0.980 0.0175 -IVU C09 H091 SINGLE n 1.089 0.0100 0.971 0.0135 -IVU C09 H092 SINGLE n 1.089 0.0100 0.971 0.0135 -IVU C09 H093 SINGLE n 1.089 0.0100 0.971 0.0135 -IVU C03 H03 SINGLE n 1.082 0.0130 0.943 0.0168 -IVU N07 H07 SINGLE n 1.016 0.0100 0.897 0.0200 -IVU C05 H05 SINGLE n 1.082 0.0130 0.943 0.0168 -IVU C11 H111 SINGLE n 1.089 0.0100 0.983 0.0181 -IVU C11 H112 SINGLE n 1.089 0.0100 0.983 0.0181 -IVU C15 H15 SINGLE n 1.082 0.0130 0.944 0.0123 -IVU C08 H081 SINGLE n 1.089 0.0100 0.970 0.0159 -IVU C08 H082 SINGLE n 1.089 0.0100 0.970 0.0159 -IVU C08 H083 SINGLE n 1.089 0.0100 0.970 0.0159 +IVU C29 C24 SINGLE n 1.503 0.0100 1.503 0.0100 +IVU C24 C25 DOUBLE y 1.389 0.0100 1.389 0.0100 +IVU C24 C23 SINGLE y 1.381 0.0100 1.381 0.0100 +IVU C25 C20 SINGLE y 1.382 0.0102 1.382 0.0102 +IVU C23 C22 DOUBLE y 1.418 0.0100 1.418 0.0100 +IVU C22 N28 SINGLE n 1.338 0.0159 1.338 0.0159 +IVU C22 N21 SINGLE y 1.349 0.0108 1.349 0.0108 +IVU C20 N21 DOUBLE y 1.348 0.0153 1.348 0.0153 +IVU C20 C19 SINGLE n 1.507 0.0176 1.507 0.0176 +IVU C19 C18 SINGLE n 1.539 0.0149 1.539 0.0149 +IVU C14 C18 SINGLE n 1.510 0.0100 1.510 0.0100 +IVU C14 C13 DOUBLE y 1.390 0.0114 1.390 0.0114 +IVU C14 C15 SINGLE y 1.394 0.0140 1.394 0.0140 +IVU C13 C12 SINGLE y 1.390 0.0114 1.390 0.0114 +IVU C16 C15 DOUBLE y 1.389 0.0100 1.389 0.0100 +IVU C16 C26 SINGLE n 1.444 0.0100 1.444 0.0100 +IVU C16 C17 SINGLE y 1.389 0.0100 1.389 0.0100 +IVU N27 C26 TRIPLE n 1.143 0.0104 1.143 0.0104 +IVU C12 C17 DOUBLE y 1.394 0.0140 1.394 0.0140 +IVU C12 C11 SINGLE n 1.510 0.0100 1.510 0.0100 +IVU C10 C11 SINGLE n 1.539 0.0149 1.539 0.0149 +IVU C10 C06 SINGLE n 1.507 0.0176 1.507 0.0176 +IVU N01 C06 DOUBLE y 1.348 0.0153 1.348 0.0153 +IVU C06 C05 SINGLE y 1.382 0.0102 1.382 0.0102 +IVU N01 C02 SINGLE y 1.342 0.0100 1.342 0.0100 +IVU C04 C05 DOUBLE y 1.389 0.0100 1.389 0.0100 +IVU C09 C04 SINGLE n 1.503 0.0100 1.503 0.0100 +IVU C04 C03 SINGLE y 1.381 0.0100 1.381 0.0100 +IVU C02 C03 DOUBLE y 1.398 0.0150 1.398 0.0150 +IVU C02 N07 SINGLE n 1.351 0.0162 1.351 0.0162 +IVU N07 C08 SINGLE n 1.448 0.0100 1.448 0.0100 +IVU C29 H291 SINGLE n 1.092 0.0100 0.972 0.0144 +IVU C29 H292 SINGLE n 1.092 0.0100 0.972 0.0144 +IVU C29 H293 SINGLE n 1.092 0.0100 0.972 0.0144 +IVU C25 H25 SINGLE n 1.085 0.0150 0.943 0.0200 +IVU C23 H23 SINGLE n 1.085 0.0150 0.942 0.0153 +IVU N28 H281 SINGLE n 1.013 0.0120 0.875 0.0200 +IVU N28 H282 SINGLE n 1.013 0.0120 0.875 0.0200 +IVU C19 H191 SINGLE n 1.092 0.0100 0.984 0.0161 +IVU C19 H192 SINGLE n 1.092 0.0100 0.984 0.0161 +IVU C13 H13 SINGLE n 1.085 0.0150 0.947 0.0147 +IVU C18 H181 SINGLE n 1.092 0.0100 0.983 0.0164 +IVU C18 H182 SINGLE n 1.092 0.0100 0.983 0.0164 +IVU C17 H17 SINGLE n 1.085 0.0150 0.945 0.0132 +IVU C10 H101 SINGLE n 1.092 0.0100 0.984 0.0161 +IVU C10 H102 SINGLE n 1.092 0.0100 0.984 0.0161 +IVU C09 H091 SINGLE n 1.092 0.0100 0.972 0.0144 +IVU C09 H092 SINGLE n 1.092 0.0100 0.972 0.0144 +IVU C09 H093 SINGLE n 1.092 0.0100 0.972 0.0144 +IVU C03 H03 SINGLE n 1.085 0.0150 0.942 0.0153 +IVU N07 H07 SINGLE n 1.013 0.0120 0.860 0.0200 +IVU C05 H05 SINGLE n 1.085 0.0150 0.943 0.0200 +IVU C11 H111 SINGLE n 1.092 0.0100 0.983 0.0164 +IVU C11 H112 SINGLE n 1.092 0.0100 0.983 0.0164 +IVU C15 H15 SINGLE n 1.085 0.0150 0.945 0.0132 +IVU C08 H081 SINGLE n 1.092 0.0100 0.969 0.0192 +IVU C08 H082 SINGLE n 1.092 0.0100 0.969 0.0192 +IVU C08 H083 SINGLE n 1.092 0.0100 0.969 0.0192 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -152,105 +214,106 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -IVU C24 C29 H291 109.567 1.50 -IVU C24 C29 H292 109.567 1.50 -IVU C24 C29 H293 109.567 1.50 -IVU H291 C29 H292 109.348 1.50 -IVU H291 C29 H293 109.348 1.50 -IVU H292 C29 H293 109.348 1.50 -IVU C29 C24 C25 120.917 1.50 -IVU C29 C24 C23 120.586 1.50 -IVU C25 C24 C23 118.497 1.50 -IVU C24 C25 C20 120.185 1.50 -IVU C24 C25 H25 119.490 1.50 -IVU C20 C25 H25 120.325 1.50 -IVU C24 C23 C22 119.340 1.50 -IVU C24 C23 H23 120.018 1.50 -IVU C22 C23 H23 120.642 1.50 -IVU C25 C20 N21 121.464 1.50 -IVU C25 C20 C19 122.258 1.50 -IVU N21 C20 C19 116.278 1.50 -IVU C23 C22 N28 120.961 1.50 -IVU C23 C22 N21 121.879 1.50 -IVU N28 C22 N21 117.161 1.55 -IVU C22 N28 H281 119.818 1.59 -IVU C22 N28 H282 119.818 1.59 -IVU H281 N28 H282 120.363 1.85 -IVU C20 C19 C18 112.491 1.83 -IVU C20 C19 H191 108.537 1.89 -IVU C20 C19 H192 108.537 1.89 -IVU C18 C19 H191 109.093 1.50 -IVU C18 C19 H192 109.093 1.50 -IVU H191 C19 H192 108.000 1.50 -IVU C22 N21 C20 118.635 1.50 -IVU C18 C14 C13 120.965 1.50 -IVU C18 C14 C15 120.965 1.50 -IVU C13 C14 C15 118.070 1.50 -IVU C14 C13 C12 121.902 1.50 -IVU C14 C13 H13 119.049 1.50 -IVU C12 C13 H13 119.049 1.50 -IVU C19 C18 C14 113.312 1.99 -IVU C19 C18 H181 108.812 1.50 -IVU C19 C18 H182 108.812 1.50 -IVU C14 C18 H181 109.088 1.58 -IVU C14 C18 H182 109.088 1.58 -IVU H181 C18 H182 107.732 2.63 -IVU C15 C16 C26 120.284 1.50 -IVU C15 C16 C17 119.431 1.50 -IVU C26 C16 C17 120.284 1.50 -IVU C13 C12 C17 118.070 1.50 -IVU C13 C12 C11 120.965 1.50 -IVU C17 C12 C11 120.965 1.50 -IVU C16 C17 C12 121.263 1.50 -IVU C16 C17 H17 119.790 1.50 -IVU C12 C17 H17 118.947 1.50 -IVU C11 C10 C06 112.491 1.83 -IVU C11 C10 H101 109.093 1.50 -IVU C11 C10 H102 109.093 1.50 -IVU C06 C10 H101 108.537 1.89 -IVU C06 C10 H102 108.537 1.89 -IVU H101 C10 H102 108.000 1.50 -IVU C06 N01 C02 118.733 1.50 -IVU N01 C02 C03 121.976 1.50 -IVU N01 C02 N07 116.620 1.87 -IVU C03 C02 N07 121.404 1.71 -IVU C04 C09 H091 109.567 1.50 -IVU C04 C09 H092 109.567 1.50 -IVU C04 C09 H093 109.567 1.50 -IVU H091 C09 H092 109.348 1.50 -IVU H091 C09 H093 109.348 1.50 -IVU H092 C09 H093 109.348 1.50 -IVU C05 C04 C09 120.868 1.50 -IVU C05 C04 C03 118.595 1.50 -IVU C09 C04 C03 120.537 1.50 -IVU C04 C03 C02 118.852 1.50 -IVU C04 C03 H03 120.434 1.50 -IVU C02 C03 H03 120.715 1.50 -IVU C10 C06 N01 116.229 1.50 -IVU C10 C06 C05 122.209 1.50 -IVU N01 C06 C05 121.562 1.50 -IVU C02 N07 C08 123.138 1.50 -IVU C02 N07 H07 117.360 1.50 -IVU C08 N07 H07 119.502 3.00 -IVU C16 C26 N27 177.968 1.50 -IVU C06 C05 C04 120.282 1.50 -IVU C06 C05 H05 120.277 1.50 -IVU C04 C05 H05 119.441 1.50 -IVU C12 C11 C10 113.312 1.99 -IVU C12 C11 H111 109.088 1.58 -IVU C12 C11 H112 109.088 1.58 -IVU C10 C11 H111 108.812 1.50 -IVU C10 C11 H112 108.812 1.50 -IVU H111 C11 H112 107.732 2.63 -IVU C14 C15 C16 121.263 1.50 -IVU C14 C15 H15 118.947 1.50 -IVU C16 C15 H15 119.790 1.50 -IVU N07 C08 H081 109.437 1.50 -IVU N07 C08 H082 109.437 1.50 -IVU N07 C08 H083 109.437 1.50 -IVU H081 C08 H082 109.396 1.50 -IVU H081 C08 H083 109.396 1.50 -IVU H082 C08 H083 109.396 1.50 +IVU C24 C29 H291 109.565 1.50 +IVU C24 C29 H292 109.565 1.50 +IVU C24 C29 H293 109.565 1.50 +IVU H291 C29 H292 109.334 1.91 +IVU H291 C29 H293 109.334 1.91 +IVU H292 C29 H293 109.334 1.91 +IVU C29 C24 C25 121.117 1.50 +IVU C29 C24 C23 120.750 1.50 +IVU C25 C24 C23 118.133 1.50 +IVU C24 C25 C20 120.474 1.50 +IVU C24 C25 H25 119.759 1.50 +IVU C20 C25 H25 119.759 1.50 +IVU C24 C23 C22 119.385 1.50 +IVU C24 C23 H23 120.346 1.50 +IVU C22 C23 H23 120.269 1.50 +IVU C25 C20 N21 121.426 1.50 +IVU C25 C20 C19 122.146 1.86 +IVU N21 C20 C19 116.427 2.16 +IVU C23 C22 N28 121.725 2.92 +IVU C23 C22 N21 121.861 1.50 +IVU N28 C22 N21 116.414 1.50 +IVU C22 N28 H281 119.693 3.00 +IVU C22 N28 H282 119.693 3.00 +IVU H281 N28 H282 120.613 3.00 +IVU C20 C19 C18 112.462 2.67 +IVU C20 C19 H191 108.865 2.78 +IVU C20 C19 H192 108.865 2.78 +IVU C18 C19 H191 109.156 1.50 +IVU C18 C19 H192 109.156 1.50 +IVU H191 C19 H192 108.074 1.50 +IVU C22 N21 C20 118.729 1.50 +IVU C18 C14 C13 120.982 1.50 +IVU C18 C14 C15 120.982 1.50 +IVU C13 C14 C15 118.036 1.50 +IVU C14 C13 C12 121.709 1.50 +IVU C14 C13 H13 119.145 1.50 +IVU C12 C13 H13 119.145 1.50 +IVU C19 C18 C14 111.967 2.51 +IVU C19 C18 H181 108.915 1.50 +IVU C19 C18 H182 108.915 1.50 +IVU C14 C18 H181 109.063 1.50 +IVU C14 C18 H182 109.063 1.50 +IVU H181 C18 H182 107.624 3.00 +IVU C15 C16 C26 119.717 1.50 +IVU C15 C16 C17 120.567 1.50 +IVU C26 C16 C17 119.717 1.50 +IVU C13 C12 C17 118.036 1.50 +IVU C13 C12 C11 120.982 1.50 +IVU C17 C12 C11 120.982 1.50 +IVU C16 C17 C12 120.826 1.50 +IVU C16 C17 H17 120.070 1.50 +IVU C12 C17 H17 119.104 1.50 +IVU C11 C10 C06 112.462 2.67 +IVU C11 C10 H101 109.156 1.50 +IVU C11 C10 H102 109.156 1.50 +IVU C06 C10 H101 108.865 2.78 +IVU C06 C10 H102 108.865 2.78 +IVU H101 C10 H102 108.074 1.50 +IVU C06 N01 C02 118.629 1.50 +IVU N01 C02 C03 122.878 1.50 +IVU N01 C02 N07 116.477 3.00 +IVU C03 C02 N07 120.645 3.00 +IVU C04 C09 H091 109.565 1.50 +IVU C04 C09 H092 109.565 1.50 +IVU C04 C09 H093 109.565 1.50 +IVU H091 C09 H092 109.334 1.91 +IVU H091 C09 H093 109.334 1.91 +IVU H092 C09 H093 109.334 1.91 +IVU C05 C04 C09 121.167 1.50 +IVU C05 C04 C03 118.033 1.50 +IVU C09 C04 C03 120.800 1.50 +IVU C04 C03 C02 118.768 1.50 +IVU C04 C03 H03 120.537 1.50 +IVU C02 C03 H03 120.696 1.50 +IVU C10 C06 N01 116.477 2.16 +IVU C10 C06 C05 122.196 1.86 +IVU N01 C06 C05 121.327 1.50 +IVU C02 N07 C08 124.376 1.50 +IVU C02 N07 H07 115.694 3.00 +IVU C08 N07 H07 119.930 3.00 +IVU C16 C26 N27 180.000 3.00 +IVU C06 C05 C04 120.366 1.50 +IVU C06 C05 H05 119.817 1.50 +IVU C04 C05 H05 119.817 1.50 +IVU C12 C11 C10 111.967 2.51 +IVU C12 C11 H111 109.063 1.50 +IVU C12 C11 H112 109.063 1.50 +IVU C10 C11 H111 108.915 1.50 +IVU C10 C11 H112 108.915 1.50 +IVU H111 C11 H112 107.624 3.00 +IVU C14 C15 C16 120.826 1.50 +IVU C14 C15 H15 119.104 1.50 +IVU C16 C15 H15 120.070 1.50 +IVU N07 C08 H081 109.447 1.50 +IVU N07 C08 H082 109.447 1.50 +IVU N07 C08 H083 109.447 1.50 +IVU H081 C08 H082 109.377 2.80 +IVU H081 C08 H083 109.377 2.80 +IVU H082 C08 H083 109.377 2.80 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -261,102 +324,128 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -IVU sp2_sp3_1 C25 C24 C29 H291 150.000 10.0 6 -IVU const_25 C11 C12 C13 C14 180.000 10.0 2 -IVU const_33 C26 C16 C17 C12 180.000 10.0 2 -IVU other_tor_1 N27 C26 C16 C15 90.000 10.0 1 -IVU const_36 C14 C15 C16 C26 180.000 10.0 2 -IVU const_29 C11 C12 C17 C16 180.000 10.0 2 -IVU sp2_sp3_20 C13 C12 C11 C10 -90.000 10.0 6 -IVU sp2_sp3_26 N01 C06 C10 C11 -90.000 10.0 6 -IVU sp3_sp3_10 C06 C10 C11 C12 180.000 10.0 3 -IVU const_64 N07 C02 N01 C06 180.000 10.0 2 -IVU const_sp2_sp2_2 C10 C06 N01 C02 180.000 5.0 2 -IVU const_17 N07 C02 C03 C04 180.000 10.0 2 -IVU sp2_sp2_7 N01 C02 N07 C08 0.000 5.0 2 -IVU sp2_sp3_31 C05 C04 C09 H091 150.000 10.0 6 -IVU const_12 C02 C03 C04 C09 180.000 10.0 2 -IVU const_sp2_sp2_9 C09 C04 C05 C06 180.000 5.0 2 -IVU const_41 C29 C24 C25 C20 180.000 10.0 2 -IVU const_56 C22 C23 C24 C29 180.000 10.0 2 -IVU const_sp2_sp2_4 C04 C05 C06 C10 180.000 5.0 2 -IVU sp2_sp3_37 C02 N07 C08 H081 0.000 10.0 6 -IVU const_45 C19 C20 C25 C24 180.000 10.0 2 -IVU const_53 N28 C22 C23 C24 180.000 10.0 2 -IVU sp2_sp3_8 C25 C20 C19 C18 -90.000 10.0 6 -IVU const_48 C19 C20 N21 C22 180.000 10.0 2 -IVU sp2_sp2_1 C23 C22 N28 H281 180.000 5.0 2 -IVU const_50 N28 C22 N21 C20 180.000 10.0 2 -IVU sp3_sp3_1 C14 C18 C19 C20 180.000 10.0 3 -IVU const_20 C12 C13 C14 C18 180.000 10.0 2 -IVU sp2_sp3_14 C13 C14 C18 C19 -90.000 10.0 6 -IVU const_61 C18 C14 C15 C16 180.000 10.0 2 +IVU sp2_sp3_1 C25 C24 C29 H291 150.000 20.0 6 +IVU const_0 C11 C12 C13 C14 180.000 0.0 1 +IVU const_1 C26 C16 C17 C12 180.000 0.0 1 +IVU const_2 C14 C15 C16 C26 180.000 0.0 1 +IVU const_3 C11 C12 C17 C16 180.000 0.0 1 +IVU sp2_sp3_2 C13 C12 C11 C10 -90.000 20.0 6 +IVU sp2_sp3_3 N01 C06 C10 C11 -90.000 20.0 6 +IVU sp3_sp3_1 C06 C10 C11 C12 180.000 10.0 3 +IVU const_4 N07 C02 N01 C06 180.000 0.0 1 +IVU const_5 C10 C06 N01 C02 180.000 0.0 1 +IVU const_6 N07 C02 C03 C04 180.000 0.0 1 +IVU sp2_sp2_1 N01 C02 N07 C08 0.000 5.0 2 +IVU sp2_sp3_4 C05 C04 C09 H091 150.000 20.0 6 +IVU const_7 C02 C03 C04 C09 180.000 0.0 1 +IVU const_8 C09 C04 C05 C06 180.000 0.0 1 +IVU const_9 C29 C24 C25 C20 180.000 0.0 1 +IVU const_10 C22 C23 C24 C29 180.000 0.0 1 +IVU const_11 C04 C05 C06 C10 180.000 0.0 1 +IVU sp2_sp3_5 C02 N07 C08 H081 0.000 20.0 6 +IVU const_12 C19 C20 C25 C24 180.000 0.0 1 +IVU const_13 N28 C22 C23 C24 180.000 0.0 1 +IVU sp2_sp3_6 C25 C20 C19 C18 -90.000 20.0 6 +IVU const_14 C19 C20 N21 C22 180.000 0.0 1 +IVU sp2_sp2_2 C23 C22 N28 H281 180.000 5.0 2 +IVU const_15 N28 C22 N21 C20 180.000 0.0 1 +IVU sp3_sp3_2 C14 C18 C19 C20 180.000 10.0 3 +IVU const_16 C12 C13 C14 C18 180.000 0.0 1 +IVU sp2_sp3_7 C13 C14 C18 C19 -90.000 20.0 6 +IVU const_17 C18 C14 C15 C16 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -IVU plan-1 C11 0.020 -IVU plan-1 C12 0.020 -IVU plan-1 C13 0.020 -IVU plan-1 C14 0.020 -IVU plan-1 C15 0.020 -IVU plan-1 C16 0.020 -IVU plan-1 C17 0.020 -IVU plan-1 C18 0.020 -IVU plan-1 C26 0.020 -IVU plan-1 H13 0.020 -IVU plan-1 H15 0.020 -IVU plan-1 H17 0.020 -IVU plan-2 C02 0.020 -IVU plan-2 C03 0.020 -IVU plan-2 C04 0.020 -IVU plan-2 C05 0.020 -IVU plan-2 C06 0.020 -IVU plan-2 C09 0.020 -IVU plan-2 C10 0.020 -IVU plan-2 H03 0.020 -IVU plan-2 H05 0.020 -IVU plan-2 N01 0.020 -IVU plan-2 N07 0.020 -IVU plan-3 C19 0.020 -IVU plan-3 C20 0.020 -IVU plan-3 C22 0.020 -IVU plan-3 C23 0.020 -IVU plan-3 C24 0.020 -IVU plan-3 C25 0.020 -IVU plan-3 C29 0.020 -IVU plan-3 H23 0.020 -IVU plan-3 H25 0.020 -IVU plan-3 N21 0.020 -IVU plan-3 N28 0.020 -IVU plan-4 C22 0.020 -IVU plan-4 H281 0.020 -IVU plan-4 H282 0.020 -IVU plan-4 N28 0.020 -IVU plan-5 C02 0.020 -IVU plan-5 C08 0.020 -IVU plan-5 H07 0.020 -IVU plan-5 N07 0.020 +IVU plan-1 C11 0.020 +IVU plan-1 C12 0.020 +IVU plan-1 C13 0.020 +IVU plan-1 C14 0.020 +IVU plan-1 C15 0.020 +IVU plan-1 C16 0.020 +IVU plan-1 C17 0.020 +IVU plan-1 C18 0.020 +IVU plan-1 C26 0.020 +IVU plan-1 H13 0.020 +IVU plan-1 H15 0.020 +IVU plan-1 H17 0.020 +IVU plan-2 C02 0.020 +IVU plan-2 C03 0.020 +IVU plan-2 C04 0.020 +IVU plan-2 C05 0.020 +IVU plan-2 C06 0.020 +IVU plan-2 C09 0.020 +IVU plan-2 C10 0.020 +IVU plan-2 H03 0.020 +IVU plan-2 H05 0.020 +IVU plan-2 N01 0.020 +IVU plan-2 N07 0.020 +IVU plan-3 C19 0.020 +IVU plan-3 C20 0.020 +IVU plan-3 C22 0.020 +IVU plan-3 C23 0.020 +IVU plan-3 C24 0.020 +IVU plan-3 C25 0.020 +IVU plan-3 C29 0.020 +IVU plan-3 H23 0.020 +IVU plan-3 H25 0.020 +IVU plan-3 N21 0.020 +IVU plan-3 N28 0.020 +IVU plan-4 C22 0.020 +IVU plan-4 H281 0.020 +IVU plan-4 H282 0.020 +IVU plan-4 N28 0.020 +IVU plan-5 C02 0.020 +IVU plan-5 C08 0.020 +IVU plan-5 H07 0.020 +IVU plan-5 N07 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +IVU ring-1 C14 YES +IVU ring-1 C13 YES +IVU ring-1 C16 YES +IVU ring-1 C12 YES +IVU ring-1 C17 YES +IVU ring-1 C15 YES +IVU ring-2 N01 YES +IVU ring-2 C02 YES +IVU ring-2 C04 YES +IVU ring-2 C03 YES +IVU ring-2 C06 YES +IVU ring-2 C05 YES +IVU ring-3 C24 YES +IVU ring-3 C25 YES +IVU ring-3 C23 YES +IVU ring-3 C20 YES +IVU ring-3 C22 YES +IVU ring-3 N21 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -IVU SMILES ACDLabs 12.01 N#Cc1cc(cc(c1)CCc2nc(N)cc(c2)C)CCc3nc(NC)cc(c3)C -IVU InChI InChI 1.03 InChI=1S/C24H27N5/c1-16-8-21(28-23(26)10-16)6-4-18-12-19(14-20(13-18)15-25)5-7-22-9-17(2)11-24(27-3)29-22/h8-14H,4-7H2,1-3H3,(H2,26,28)(H,27,29) -IVU InChIKey InChI 1.03 BRINXWNTHLFLSM-UHFFFAOYSA-N -IVU SMILES_CANONICAL CACTVS 3.385 CNc1cc(C)cc(CCc2cc(CCc3cc(C)cc(N)n3)cc(c2)C#N)n1 -IVU SMILES CACTVS 3.385 CNc1cc(C)cc(CCc2cc(CCc3cc(C)cc(N)n3)cc(c2)C#N)n1 -IVU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCc3cc(cc(n3)NC)C -IVU SMILES "OpenEye OEToolkits" 1.7.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCc3cc(cc(n3)NC)C +IVU SMILES ACDLabs 12.01 "N#Cc1cc(cc(c1)CCc2nc(N)cc(c2)C)CCc3nc(NC)cc(c3)C" +IVU InChI InChI 1.03 "InChI=1S/C24H27N5/c1-16-8-21(28-23(26)10-16)6-4-18-12-19(14-20(13-18)15-25)5-7-22-9-17(2)11-24(27-3)29-22/h8-14H,4-7H2,1-3H3,(H2,26,28)(H,27,29)" +IVU InChIKey InChI 1.03 BRINXWNTHLFLSM-UHFFFAOYSA-N +IVU SMILES_CANONICAL CACTVS 3.385 "CNc1cc(C)cc(CCc2cc(CCc3cc(C)cc(N)n3)cc(c2)C#N)n1" +IVU SMILES CACTVS 3.385 "CNc1cc(C)cc(CCc2cc(CCc3cc(C)cc(N)n3)cc(c2)C#N)n1" +IVU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCc3cc(cc(n3)NC)C" +IVU SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCc3cc(cc(n3)NC)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -IVU acedrg 243 "dictionary generator" -IVU acedrg_database 11 "data source" -IVU rdkit 2017.03.2 "Chemoinformatics tool" -IVU refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IVU acedrg 326 "dictionary generator" +IVU acedrg_database 12 "data source" +IVU rdkit 2023.03.3 "Chemoinformatics tool" +IVU servalcat 0.4.120 'optimization tool' diff --git a/i/IY1.cif b/i/IY1.cif index 81113cdb7..cc22490c1 100644 --- a/i/IY1.cif +++ b/i/IY1.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,108 +7,153 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -IY1 IY1 5-methyl-1-(4-nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrido[3,2-b]indole-3-carbonitrile NON-POLYMER 38 26 . -# +IY1 IY1 "5-methyl-1-(4-nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrido[3,2-b]indole-3-carbonitrile" NON-POLYMER 38 26 . + data_comp_IY1 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -IY1 N3 N NSP 0 -21.353 80.455 -26.079 -IY1 C18 C CSP 0 -22.139 81.006 -26.711 -IY1 C10 C CR6 0 -23.086 81.711 -27.537 -IY1 C9 C CR16 0 -22.620 82.551 -28.549 -IY1 C8 C CR56 0 -23.543 83.243 -29.359 -IY1 N N NT 0 -23.321 84.122 -30.412 -IY1 C C CH3 0 -22.024 84.536 -30.934 -IY1 C11 C CR6 0 -24.460 81.557 -27.326 -IY1 O O O 0 -24.887 80.815 -26.433 -IY1 N1 N NR6 0 -25.387 82.264 -28.148 -IY1 C12 C CR6 0 -26.808 82.081 -27.916 -IY1 C17 C CR16 0 -27.529 81.264 -28.769 -IY1 C16 C CR16 0 -28.885 81.083 -28.564 -IY1 C15 C CR6 0 -29.504 81.726 -27.493 -IY1 N2 N N 1 -30.932 81.537 -27.271 -IY1 O2 O OC -1 -31.701 81.850 -28.166 -IY1 O1 O O 0 -31.296 81.073 -26.202 -IY1 C14 C CR16 0 -28.775 82.547 -26.633 -IY1 C13 C CR16 0 -27.419 82.722 -26.852 -IY1 C7 C CR56 0 -24.924 83.097 -29.159 -IY1 C6 C CR56 0 -25.577 83.928 -30.139 -IY1 C1 C CR56 0 -24.549 84.540 -30.891 -IY1 C5 C CR16 0 -26.914 84.212 -30.454 -IY1 C4 C CR16 0 -27.189 85.083 -31.489 -IY1 C3 C CR16 0 -26.155 85.677 -32.219 -IY1 C2 C CR16 0 -24.831 85.419 -31.936 -IY1 H1 H H 0 -21.687 82.653 -28.689 -IY1 H2 H H 0 -21.362 84.495 -30.228 -IY1 H3 H H 0 -22.080 85.445 -31.264 -IY1 H4 H H 0 -21.762 83.944 -31.656 -IY1 H5 H H 0 -27.099 80.837 -29.491 -IY1 H6 H H 0 -29.379 80.529 -29.142 -IY1 H7 H H 0 -29.194 82.981 -25.911 -IY1 H8 H H 0 -26.914 83.274 -26.278 -IY1 H9 H H 0 -27.616 83.819 -29.968 -IY1 H10 H H 0 -28.085 85.281 -31.709 -IY1 H11 H H 0 -26.368 86.267 -32.921 -IY1 H12 H H 0 -24.138 85.821 -32.429 +IY1 N3 N1 N NSP 0 -21.533 80.630 -25.899 +IY1 C18 C1 C CSP 0 -22.242 81.185 -26.603 +IY1 C10 C2 C CR6 0 -23.132 81.882 -27.488 +IY1 C9 C3 C CR16 0 -22.651 82.706 -28.476 +IY1 C8 C4 C CR56 0 -23.539 83.369 -29.319 +IY1 N N2 N NH0 0 -23.289 84.232 -30.377 +IY1 C C5 C CH3 0 -21.971 84.632 -30.852 +IY1 C11 C6 C CR6 0 -24.494 81.683 -27.304 +IY1 O O1 O O 0 -24.903 80.939 -26.422 +IY1 N1 N3 N NH0 0 -25.448 82.391 -28.125 +IY1 C12 C7 C CR6 0 -26.834 82.038 -27.877 +IY1 C17 C8 C CR16 0 -27.604 81.517 -28.902 +IY1 C16 C9 C CR16 0 -28.930 81.215 -28.678 +IY1 C15 C10 C CR6 0 -29.503 81.498 -27.451 +IY1 N2 N4 N NH0 1 -30.935 81.187 -27.215 +IY1 O2 O2 O OC -1 -31.590 80.681 -28.118 +IY1 O1 O3 O O 0 -31.427 81.442 -26.123 +IY1 C14 C11 C CR16 0 -28.748 82.069 -26.442 +IY1 C13 C12 C CR16 0 -27.421 82.371 -26.666 +IY1 C7 C13 C CR56 0 -24.933 83.201 -29.180 +IY1 C6 C14 C CR56 0 -25.547 84.041 -30.207 +IY1 C1 C15 C CR56 0 -24.493 84.644 -30.921 +IY1 C5 C16 C CR16 0 -26.864 84.325 -30.575 +IY1 C4 C17 C CR16 0 -27.101 85.180 -31.628 +IY1 C3 C18 C CR16 0 -26.049 85.765 -32.322 +IY1 C2 C19 C CR16 0 -24.739 85.508 -31.991 +IY1 H1 H1 H H 0 -21.721 82.817 -28.571 +IY1 H2 H2 H H 0 -21.337 84.604 -30.124 +IY1 H3 H3 H H 0 -22.008 85.532 -31.202 +IY1 H4 H4 H H 0 -21.684 84.029 -31.550 +IY1 H5 H5 H H 0 -27.211 81.312 -29.734 +IY1 H6 H6 H H 0 -29.439 80.825 -29.371 +IY1 H7 H7 H H 0 -29.131 82.265 -25.602 +IY1 H8 H8 H H 0 -26.903 82.747 -25.975 +IY1 H9 H9 H H 0 -27.584 83.941 -30.114 +IY1 H10 H10 H H 0 -27.988 85.373 -31.882 +IY1 H11 H11 H H 0 -26.235 86.348 -33.038 +IY1 H12 H12 H H 0 -24.036 85.913 -32.463 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +IY1 N3 N(CC[6a]) +IY1 C18 C(C[6a]C[6a]2)(N) +IY1 C10 C[6a](C[6a]C[5a,6a]H)(C[6a]N[6a]O)(CN){1|N<3>,2|C<3>} +IY1 C9 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>} +IY1 C8 C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|C<2>,4|C<3>} +IY1 N N[5a](C[5a,6a]C[5a,6a]C[6a])2(CH3){1|N<3>,2|H<1>,3|C<3>} +IY1 C C(N[5a]C[5a,6a]2)(H)3 +IY1 C11 C[6a](N[6a]C[5a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,4|C<3>} +IY1 O O(C[6a]C[6a]N[6a]) +IY1 N1 N[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]2)(C[6a]C[6a]O){1|C<2>,1|N<3>,2|H<1>,5|C<3>} +IY1 C12 C[6a](N[6a]C[5a,6a]C[6a])(C[6a]C[6a]H)2{1|O<1>,2|H<1>,4|C<3>} +IY1 C17 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +IY1 C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +IY1 C15 C[6a](C[6a]C[6a]H)2(NOO){1|C<3>,2|H<1>} +IY1 N2 N(C[6a]C[6a]2)(O)2 +IY1 O2 O(NC[6a]O) +IY1 O1 O(NC[6a]O) +IY1 C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +IY1 C13 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +IY1 C7 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[6a]C[6a]2){1|C<4>,1|O<1>,2|H<1>,5|C<3>} +IY1 C6 C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>} +IY1 C1 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>} +IY1 C5 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<3>} +IY1 C4 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +IY1 C3 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +IY1 C2 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +IY1 H1 H(C[6a]C[5a,6a]C[6a]) +IY1 H2 H(CN[5a]HH) +IY1 H3 H(CN[5a]HH) +IY1 H4 H(CN[5a]HH) +IY1 H5 H(C[6a]C[6a]2) +IY1 H6 H(C[6a]C[6a]2) +IY1 H7 H(C[6a]C[6a]2) +IY1 H8 H(C[6a]C[6a]2) +IY1 H9 H(C[6a]C[5a,6a]C[6a]) +IY1 H10 H(C[6a]C[6a]2) +IY1 H11 H(C[6a]C[6a]2) +IY1 H12 H(C[6a]C[5a,6a]C[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -IY1 C3 C2 SINGLE y 1.376 0.0100 1.376 0.0100 -IY1 C4 C3 DOUBLE y 1.395 0.0112 1.395 0.0112 -IY1 C1 C2 DOUBLE y 1.390 0.0100 1.390 0.0100 -IY1 C5 C4 SINGLE y 1.377 0.0100 1.377 0.0100 -IY1 N C SINGLE n 1.458 0.0100 1.458 0.0100 -IY1 N C1 SINGLE y 1.384 0.0101 1.384 0.0101 -IY1 C6 C1 SINGLE y 1.409 0.0100 1.409 0.0100 -IY1 C6 C5 DOUBLE y 1.397 0.0100 1.397 0.0100 -IY1 C8 N SINGLE y 1.391 0.0102 1.391 0.0102 -IY1 C7 C6 SINGLE y 1.419 0.0200 1.419 0.0200 -IY1 C8 C7 DOUBLE y 1.399 0.0100 1.399 0.0100 -IY1 C9 C8 SINGLE y 1.398 0.0200 1.398 0.0200 -IY1 N1 C7 SINGLE y 1.369 0.0174 1.369 0.0174 -IY1 C17 C16 DOUBLE y 1.380 0.0100 1.380 0.0100 -IY1 C12 C17 SINGLE y 1.378 0.0100 1.378 0.0100 -IY1 C16 C15 SINGLE y 1.393 0.0100 1.393 0.0100 -IY1 C10 C9 DOUBLE y 1.392 0.0107 1.392 0.0107 -IY1 N2 O2 SINGLE n 1.221 0.0162 1.221 0.0162 -IY1 N1 C12 SINGLE n 1.450 0.0100 1.450 0.0100 -IY1 C11 N1 SINGLE y 1.398 0.0200 1.398 0.0200 -IY1 C12 C13 DOUBLE y 1.378 0.0100 1.378 0.0100 -IY1 C10 C11 SINGLE y 1.392 0.0107 1.392 0.0107 -IY1 C18 C10 SINGLE n 1.440 0.0102 1.440 0.0102 -IY1 C15 N2 SINGLE n 1.457 0.0200 1.457 0.0200 -IY1 C15 C14 DOUBLE y 1.393 0.0100 1.393 0.0100 -IY1 N2 O1 DOUBLE n 1.221 0.0162 1.221 0.0162 -IY1 C11 O DOUBLE n 1.232 0.0157 1.232 0.0157 -IY1 N3 C18 TRIPLE n 1.149 0.0200 1.149 0.0200 -IY1 C14 C13 SINGLE y 1.380 0.0100 1.380 0.0100 -IY1 C9 H1 SINGLE n 1.082 0.0130 0.949 0.0200 -IY1 C H2 SINGLE n 1.089 0.0100 0.969 0.0200 -IY1 C H3 SINGLE n 1.089 0.0100 0.969 0.0200 -IY1 C H4 SINGLE n 1.089 0.0100 0.969 0.0200 -IY1 C17 H5 SINGLE n 1.082 0.0130 0.943 0.0101 -IY1 C16 H6 SINGLE n 1.082 0.0130 0.941 0.0200 -IY1 C14 H7 SINGLE n 1.082 0.0130 0.941 0.0200 -IY1 C13 H8 SINGLE n 1.082 0.0130 0.943 0.0101 -IY1 C5 H9 SINGLE n 1.082 0.0130 0.943 0.0166 -IY1 C4 H10 SINGLE n 1.082 0.0130 0.944 0.0181 -IY1 C3 H11 SINGLE n 1.082 0.0130 0.941 0.0181 -IY1 C2 H12 SINGLE n 1.082 0.0130 0.941 0.0184 +IY1 C3 C2 SINGLE y 1.377 0.0107 1.377 0.0107 +IY1 C4 C3 DOUBLE y 1.394 0.0120 1.394 0.0120 +IY1 C1 C2 DOUBLE y 1.393 0.0100 1.393 0.0100 +IY1 C5 C4 SINGLE y 1.378 0.0100 1.378 0.0100 +IY1 N C SINGLE n 1.453 0.0100 1.453 0.0100 +IY1 N C1 SINGLE y 1.381 0.0106 1.381 0.0106 +IY1 C6 C1 SINGLE y 1.407 0.0100 1.407 0.0100 +IY1 C6 C5 DOUBLE y 1.394 0.0100 1.394 0.0100 +IY1 C8 N SINGLE y 1.382 0.0104 1.382 0.0104 +IY1 C7 C6 SINGLE y 1.442 0.0190 1.442 0.0190 +IY1 C8 C7 DOUBLE y 1.408 0.0100 1.408 0.0100 +IY1 C9 C8 SINGLE y 1.391 0.0100 1.391 0.0100 +IY1 N1 C7 SINGLE y 1.391 0.0200 1.391 0.0200 +IY1 C17 C16 DOUBLE y 1.379 0.0100 1.379 0.0100 +IY1 C12 C17 SINGLE y 1.383 0.0100 1.383 0.0100 +IY1 C16 C15 SINGLE y 1.379 0.0120 1.379 0.0120 +IY1 C10 C9 DOUBLE y 1.376 0.0100 1.376 0.0100 +IY1 N2 O2 SINGLE n 1.222 0.0124 1.222 0.0124 +IY1 N1 C12 SINGLE n 1.444 0.0100 1.444 0.0100 +IY1 C11 N1 SINGLE y 1.422 0.0200 1.422 0.0200 +IY1 C12 C13 DOUBLE y 1.383 0.0100 1.383 0.0100 +IY1 C10 C11 SINGLE y 1.394 0.0166 1.394 0.0166 +IY1 C18 C10 SINGLE n 1.436 0.0100 1.436 0.0100 +IY1 C15 N2 SINGLE n 1.468 0.0122 1.468 0.0122 +IY1 C15 C14 DOUBLE y 1.379 0.0120 1.379 0.0120 +IY1 N2 O1 DOUBLE n 1.222 0.0124 1.222 0.0124 +IY1 C11 O DOUBLE n 1.224 0.0100 1.224 0.0100 +IY1 N3 C18 TRIPLE n 1.143 0.0104 1.143 0.0104 +IY1 C14 C13 SINGLE y 1.379 0.0100 1.379 0.0100 +IY1 C9 H1 SINGLE n 1.085 0.0150 0.942 0.0197 +IY1 C H2 SINGLE n 1.092 0.0100 0.966 0.0100 +IY1 C H3 SINGLE n 1.092 0.0100 0.966 0.0100 +IY1 C H4 SINGLE n 1.092 0.0100 0.966 0.0100 +IY1 C17 H5 SINGLE n 1.085 0.0150 0.942 0.0102 +IY1 C16 H6 SINGLE n 1.085 0.0150 0.945 0.0200 +IY1 C14 H7 SINGLE n 1.085 0.0150 0.945 0.0200 +IY1 C13 H8 SINGLE n 1.085 0.0150 0.942 0.0102 +IY1 C5 H9 SINGLE n 1.085 0.0150 0.942 0.0161 +IY1 C4 H10 SINGLE n 1.085 0.0150 0.943 0.0167 +IY1 C3 H11 SINGLE n 1.085 0.0150 0.941 0.0176 +IY1 C2 H12 SINGLE n 1.085 0.0150 0.940 0.0157 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -117,73 +161,74 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -IY1 C10 C18 N3 177.968 1.50 -IY1 C9 C10 C11 120.087 1.50 -IY1 C9 C10 C18 119.957 1.50 -IY1 C11 C10 C18 119.957 1.50 -IY1 C8 C9 C10 119.125 1.50 -IY1 C8 C9 H1 120.673 1.50 -IY1 C10 C9 H1 120.201 1.50 -IY1 N C8 C7 109.597 1.68 -IY1 N C8 C9 129.946 1.50 -IY1 C7 C8 C9 120.456 1.63 -IY1 C N C1 122.005 2.36 -IY1 C N C8 122.345 2.95 -IY1 C1 N C8 108.379 1.50 -IY1 N C H2 109.474 1.50 -IY1 N C H3 109.474 1.50 -IY1 N C H4 109.474 1.50 -IY1 H2 C H3 109.545 3.00 -IY1 H2 C H4 109.545 3.00 -IY1 H3 C H4 109.545 3.00 -IY1 N1 C11 C10 119.743 3.00 -IY1 N1 C11 O 118.936 1.67 -IY1 C10 C11 O 121.321 1.97 -IY1 C7 N1 C12 121.147 3.00 -IY1 C7 N1 C11 120.000 1.50 -IY1 C12 N1 C11 118.854 1.58 -IY1 C17 C12 N1 119.856 1.50 -IY1 C17 C12 C13 120.289 1.50 -IY1 N1 C12 C13 119.856 1.50 -IY1 C16 C17 C12 119.176 1.50 -IY1 C16 C17 H5 120.435 1.50 -IY1 C12 C17 H5 120.390 1.50 -IY1 C17 C16 C15 119.680 1.50 -IY1 C17 C16 H6 119.790 1.50 -IY1 C15 C16 H6 120.531 1.50 -IY1 C16 C15 N2 119.000 1.50 -IY1 C16 C15 C14 122.001 1.50 -IY1 N2 C15 C14 119.000 1.50 -IY1 O2 N2 C15 118.257 1.50 -IY1 O2 N2 O1 123.486 1.50 -IY1 C15 N2 O1 118.257 1.50 -IY1 C15 C14 C13 119.680 1.50 -IY1 C15 C14 H7 120.531 1.50 -IY1 C13 C14 H7 119.790 1.50 -IY1 C12 C13 C14 119.176 1.50 -IY1 C12 C13 H8 120.390 1.50 -IY1 C14 C13 H8 120.435 1.50 -IY1 C6 C7 C8 107.617 1.50 -IY1 C6 C7 N1 131.794 2.49 -IY1 C8 C7 N1 120.589 1.50 -IY1 C1 C6 C5 119.541 1.50 -IY1 C1 C6 C7 106.728 1.50 -IY1 C5 C6 C7 133.730 1.50 -IY1 C2 C1 N 128.676 1.50 -IY1 C2 C1 C6 121.365 1.50 -IY1 N C1 C6 109.959 1.50 -IY1 C4 C5 C6 118.857 1.50 -IY1 C4 C5 H9 120.587 1.50 -IY1 C6 C5 H9 120.556 1.50 -IY1 C3 C4 C5 120.940 1.50 -IY1 C3 C4 H10 119.378 1.50 -IY1 C5 C4 H10 119.682 1.50 -IY1 C2 C3 C4 121.698 1.50 -IY1 C2 C3 H11 119.097 1.50 -IY1 C4 C3 H11 119.205 1.50 -IY1 C3 C2 C1 117.600 1.50 -IY1 C3 C2 H12 121.411 1.50 -IY1 C1 C2 H12 120.989 1.50 +IY1 C10 C18 N3 180.000 3.00 +IY1 C9 C10 C11 120.442 1.78 +IY1 C9 C10 C18 121.752 1.50 +IY1 C11 C10 C18 117.807 1.50 +IY1 C8 C9 C10 118.900 1.50 +IY1 C8 C9 H1 120.878 1.50 +IY1 C10 C9 H1 120.222 1.50 +IY1 N C8 C7 108.158 1.50 +IY1 N C8 C9 130.963 1.50 +IY1 C7 C8 C9 120.879 2.50 +IY1 C N C1 125.561 2.48 +IY1 C N C8 126.102 3.00 +IY1 C1 N C8 108.337 1.50 +IY1 N C H2 109.504 1.50 +IY1 N C H3 109.504 1.50 +IY1 N C H4 109.504 1.50 +IY1 H2 C H3 109.425 1.50 +IY1 H2 C H4 109.425 1.50 +IY1 H3 C H4 109.425 1.50 +IY1 N1 C11 C10 118.159 3.00 +IY1 N1 C11 O 119.205 2.34 +IY1 C10 C11 O 122.636 1.50 +IY1 C7 N1 C12 121.935 3.00 +IY1 C7 N1 C11 120.617 3.00 +IY1 C12 N1 C11 117.448 2.48 +IY1 C17 C12 N1 119.554 1.50 +IY1 C17 C12 C13 120.892 1.50 +IY1 N1 C12 C13 119.554 1.50 +IY1 C16 C17 C12 119.075 1.50 +IY1 C16 C17 H5 120.247 1.50 +IY1 C12 C17 H5 120.679 1.50 +IY1 C17 C16 C15 119.541 1.50 +IY1 C17 C16 H6 119.880 1.50 +IY1 C15 C16 H6 120.578 1.50 +IY1 C16 C15 N2 119.062 1.50 +IY1 C16 C15 C14 121.876 1.50 +IY1 N2 C15 C14 119.062 1.50 +IY1 O2 N2 C15 118.248 1.50 +IY1 O2 N2 O1 123.504 1.50 +IY1 C15 N2 O1 118.248 1.50 +IY1 C15 C14 C13 119.541 1.50 +IY1 C15 C14 H7 120.578 1.50 +IY1 C13 C14 H7 119.880 1.50 +IY1 C12 C13 C14 119.075 1.50 +IY1 C12 C13 H8 120.679 1.50 +IY1 C14 C13 H8 120.247 1.50 +IY1 C6 C7 C8 107.352 1.50 +IY1 C6 C7 N1 131.644 3.00 +IY1 C8 C7 N1 121.003 1.70 +IY1 C1 C6 C5 119.830 1.50 +IY1 C1 C6 C7 107.352 1.50 +IY1 C5 C6 C7 132.817 3.00 +IY1 C2 C1 N 129.742 1.50 +IY1 C2 C1 C6 121.458 1.50 +IY1 N C1 C6 108.800 1.50 +IY1 C4 C5 C6 118.673 1.50 +IY1 C4 C5 H9 120.598 1.50 +IY1 C6 C5 H9 120.729 1.50 +IY1 C3 C4 C5 120.905 1.50 +IY1 C3 C4 H10 119.434 1.50 +IY1 C5 C4 H10 119.660 1.50 +IY1 C2 C3 C4 121.580 1.50 +IY1 C2 C3 H11 119.151 1.50 +IY1 C4 C3 H11 119.269 1.50 +IY1 C3 C2 C1 117.553 1.50 +IY1 C3 C2 H12 121.332 1.50 +IY1 C1 C2 H12 121.115 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -194,93 +239,136 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -IY1 const_23 N1 C12 C17 C16 180.000 10.0 2 -IY1 const_77 C17 C12 C13 C14 0.000 10.0 2 -IY1 const_25 C15 C16 C17 C12 0.000 10.0 2 -IY1 const_31 N2 C15 C16 C17 180.000 10.0 2 -IY1 sp2_sp2_5 C16 C15 N2 O2 180.000 5.0 2 -IY1 const_34 C13 C14 C15 N2 180.000 10.0 2 -IY1 const_37 C12 C13 C14 C15 0.000 10.0 2 -IY1 const_69 C1 C6 C7 C8 0.000 10.0 2 -IY1 other_tor_1 N3 C18 C10 C9 90.000 10.0 1 -IY1 const_41 C2 C1 C6 C5 0.000 10.0 2 -IY1 const_73 C4 C5 C6 C1 0.000 10.0 2 -IY1 const_47 N C1 C2 C3 180.000 10.0 2 -IY1 const_57 C3 C4 C5 C6 0.000 10.0 2 -IY1 const_53 C2 C3 C4 C5 0.000 10.0 2 -IY1 const_49 C1 C2 C3 C4 0.000 10.0 2 -IY1 const_sp2_sp2_3 C18 C10 C9 C8 180.000 5.0 2 -IY1 const_84 C18 C10 C11 O 0.000 10.0 2 -IY1 const_sp2_sp2_7 N C8 C9 C10 180.000 5.0 2 -IY1 const_sp2_sp2_9 C6 C7 C8 N 0.000 5.0 2 -IY1 const_62 C7 C8 N C 180.000 10.0 2 -IY1 const_68 C2 C1 N C 0.000 10.0 2 -IY1 sp2_sp3_1 C1 N C H2 150.000 10.0 6 -IY1 const_19 O C11 N1 C7 180.000 10.0 2 -IY1 sp2_sp2_1 C17 C12 N1 C7 180.000 5.0 2 -IY1 const_16 C6 C7 N1 C12 0.000 10.0 2 +IY1 const_0 N1 C12 C17 C16 180.000 0.0 1 +IY1 const_1 C17 C12 C13 C14 0.000 0.0 1 +IY1 const_2 C15 C16 C17 C12 0.000 0.0 1 +IY1 const_3 N2 C15 C16 C17 180.000 0.0 1 +IY1 sp2_sp2_1 C16 C15 N2 O2 180.000 5.0 2 +IY1 const_4 C13 C14 C15 N2 180.000 0.0 1 +IY1 const_5 C12 C13 C14 C15 0.000 0.0 1 +IY1 const_6 C1 C6 C7 C8 0.000 0.0 1 +IY1 const_7 C2 C1 C6 C5 0.000 0.0 1 +IY1 const_8 C4 C5 C6 C1 0.000 0.0 1 +IY1 const_9 N C1 C2 C3 180.000 0.0 1 +IY1 const_10 C3 C4 C5 C6 0.000 0.0 1 +IY1 const_11 C2 C3 C4 C5 0.000 0.0 1 +IY1 const_12 C1 C2 C3 C4 0.000 0.0 1 +IY1 const_13 C18 C10 C9 C8 180.000 0.0 1 +IY1 const_14 C18 C10 C11 O 0.000 0.0 1 +IY1 const_15 N C8 C9 C10 180.000 0.0 1 +IY1 const_16 C6 C7 C8 N 0.000 0.0 1 +IY1 const_17 C7 C8 N C 180.000 0.0 1 +IY1 const_18 C2 C1 N C 0.000 0.0 1 +IY1 sp2_sp3_1 C1 N C H2 150.000 20.0 6 +IY1 const_19 O C11 N1 C7 180.000 0.0 1 +IY1 sp2_sp2_2 C17 C12 N1 C7 180.000 5.0 2 +IY1 const_20 C6 C7 N1 C12 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -IY1 plan-1 C 0.020 -IY1 plan-1 C1 0.020 -IY1 plan-1 C10 0.020 -IY1 plan-1 C11 0.020 -IY1 plan-1 C12 0.020 -IY1 plan-1 C18 0.020 -IY1 plan-1 C2 0.020 -IY1 plan-1 C3 0.020 -IY1 plan-1 C4 0.020 -IY1 plan-1 C5 0.020 -IY1 plan-1 C6 0.020 -IY1 plan-1 C7 0.020 -IY1 plan-1 C8 0.020 -IY1 plan-1 C9 0.020 -IY1 plan-1 H1 0.020 -IY1 plan-1 H10 0.020 -IY1 plan-1 H11 0.020 -IY1 plan-1 H12 0.020 -IY1 plan-1 H9 0.020 -IY1 plan-1 N 0.020 -IY1 plan-1 N1 0.020 -IY1 plan-1 O 0.020 -IY1 plan-2 C12 0.020 -IY1 plan-2 C13 0.020 -IY1 plan-2 C14 0.020 -IY1 plan-2 C15 0.020 -IY1 plan-2 C16 0.020 -IY1 plan-2 C17 0.020 -IY1 plan-2 H5 0.020 -IY1 plan-2 H6 0.020 -IY1 plan-2 H7 0.020 -IY1 plan-2 H8 0.020 -IY1 plan-2 N1 0.020 -IY1 plan-2 N2 0.020 -IY1 plan-3 C15 0.020 -IY1 plan-3 N2 0.020 -IY1 plan-3 O1 0.020 -IY1 plan-3 O2 0.020 +IY1 plan-1 C12 0.020 +IY1 plan-1 C13 0.020 +IY1 plan-1 C14 0.020 +IY1 plan-1 C15 0.020 +IY1 plan-1 C16 0.020 +IY1 plan-1 C17 0.020 +IY1 plan-1 H5 0.020 +IY1 plan-1 H6 0.020 +IY1 plan-1 H7 0.020 +IY1 plan-1 H8 0.020 +IY1 plan-1 N1 0.020 +IY1 plan-1 N2 0.020 +IY1 plan-2 C 0.020 +IY1 plan-2 C1 0.020 +IY1 plan-2 C2 0.020 +IY1 plan-2 C5 0.020 +IY1 plan-2 C6 0.020 +IY1 plan-2 C7 0.020 +IY1 plan-2 C8 0.020 +IY1 plan-2 C9 0.020 +IY1 plan-2 N 0.020 +IY1 plan-2 N1 0.020 +IY1 plan-3 C10 0.020 +IY1 plan-3 C11 0.020 +IY1 plan-3 C12 0.020 +IY1 plan-3 C18 0.020 +IY1 plan-3 C6 0.020 +IY1 plan-3 C7 0.020 +IY1 plan-3 C8 0.020 +IY1 plan-3 C9 0.020 +IY1 plan-3 H1 0.020 +IY1 plan-3 N 0.020 +IY1 plan-3 N1 0.020 +IY1 plan-3 O 0.020 +IY1 plan-4 C1 0.020 +IY1 plan-4 C2 0.020 +IY1 plan-4 C3 0.020 +IY1 plan-4 C4 0.020 +IY1 plan-4 C5 0.020 +IY1 plan-4 C6 0.020 +IY1 plan-4 C7 0.020 +IY1 plan-4 H10 0.020 +IY1 plan-4 H11 0.020 +IY1 plan-4 H12 0.020 +IY1 plan-4 H9 0.020 +IY1 plan-4 N 0.020 +IY1 plan-5 C15 0.020 +IY1 plan-5 N2 0.020 +IY1 plan-5 O1 0.020 +IY1 plan-5 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +IY1 ring-1 C12 YES +IY1 ring-1 C17 YES +IY1 ring-1 C16 YES +IY1 ring-1 C15 YES +IY1 ring-1 C14 YES +IY1 ring-1 C13 YES +IY1 ring-2 C8 YES +IY1 ring-2 N YES +IY1 ring-2 C7 YES +IY1 ring-2 C6 YES +IY1 ring-2 C1 YES +IY1 ring-3 C10 YES +IY1 ring-3 C9 YES +IY1 ring-3 C8 YES +IY1 ring-3 C11 YES +IY1 ring-3 N1 YES +IY1 ring-3 C7 YES +IY1 ring-4 C6 YES +IY1 ring-4 C1 YES +IY1 ring-4 C5 YES +IY1 ring-4 C4 YES +IY1 ring-4 C3 YES +IY1 ring-4 C2 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -IY1 SMILES ACDLabs 12.01 N#CC=2C(=O)N(c1ccc(cc1)[N+](=O)[O-])c3c(C=2)n(C)c4c3cccc4 -IY1 InChI InChI 1.03 InChI=1S/C19H12N4O3/c1-21-16-5-3-2-4-15(16)18-17(21)10-12(11-20)19(24)22(18)13-6-8-14(9-7-13)23(25)26/h2-10H,1H3 -IY1 InChIKey InChI 1.03 TZEXGCXFOXXFKH-UHFFFAOYSA-N -IY1 SMILES_CANONICAL CACTVS 3.385 Cn1c2ccccc2c3N(C(=O)C(=Cc13)C#N)c4ccc(cc4)[N+]([O-])=O -IY1 SMILES CACTVS 3.385 Cn1c2ccccc2c3N(C(=O)C(=Cc13)C#N)c4ccc(cc4)[N+]([O-])=O -IY1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cn1c2ccccc2c3c1C=C(C(=O)N3c4ccc(cc4)[N+](=O)[O-])C#N -IY1 SMILES "OpenEye OEToolkits" 2.0.7 Cn1c2ccccc2c3c1C=C(C(=O)N3c4ccc(cc4)[N+](=O)[O-])C#N +IY1 SMILES ACDLabs 12.01 "N#CC=2C(=O)N(c1ccc(cc1)[N+](=O)[O-])c3c(C=2)n(C)c4c3cccc4" +IY1 InChI InChI 1.03 "InChI=1S/C19H12N4O3/c1-21-16-5-3-2-4-15(16)18-17(21)10-12(11-20)19(24)22(18)13-6-8-14(9-7-13)23(25)26/h2-10H,1H3" +IY1 InChIKey InChI 1.03 TZEXGCXFOXXFKH-UHFFFAOYSA-N +IY1 SMILES_CANONICAL CACTVS 3.385 "Cn1c2ccccc2c3N(C(=O)C(=Cc13)C#N)c4ccc(cc4)[N+]([O-])=O" +IY1 SMILES CACTVS 3.385 "Cn1c2ccccc2c3N(C(=O)C(=Cc13)C#N)c4ccc(cc4)[N+]([O-])=O" +IY1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c2ccccc2c3c1C=C(C(=O)N3c4ccc(cc4)[N+](=O)[O-])C#N" +IY1 SMILES "OpenEye OEToolkits" 2.0.7 "Cn1c2ccccc2c3c1C=C(C(=O)N3c4ccc(cc4)[N+](=O)[O-])C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -IY1 acedrg 243 "dictionary generator" -IY1 acedrg_database 11 "data source" -IY1 rdkit 2017.03.2 "Chemoinformatics tool" -IY1 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IY1 acedrg 326 "dictionary generator" +IY1 acedrg_database 12 "data source" +IY1 rdkit 2023.03.3 "Chemoinformatics tool" +IY1 servalcat 0.4.120 'optimization tool' diff --git a/i/IZ9.cif b/i/IZ9.cif index 0b8e657b7..771ad733e 100644 --- a/i/IZ9.cif +++ b/i/IZ9.cif @@ -7,103 +7,145 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -IZ9 IZ9 (E)-2,4-diamino-6-(4-methylstyryl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile NON-POLYMER 36 22 . +IZ9 IZ9 "(E)-2,4-diamino-6-(4-methylstyryl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" NON-POLYMER 36 22 . data_comp_IZ9 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -IZ9 NAB N NSP 0 -60.902 -16.203 24.948 -IZ9 CAE C CSP 0 -61.075 -15.167 24.482 -IZ9 CAS C CR5 0 -61.255 -13.871 23.921 -IZ9 C5 C CR56 0 -62.368 -13.002 24.148 -IZ9 C6 C CR6 0 -63.576 -13.021 24.891 -IZ9 NAD N NH2 0 -63.942 -14.061 25.651 -IZ9 N1 N NRD6 0 -64.401 -11.949 24.837 -IZ9 C2 C CR6 0 -64.040 -10.884 24.068 -IZ9 NAC N NH2 0 -64.910 -9.853 24.063 -IZ9 N3 N NRD6 0 -62.921 -10.761 23.324 -IZ9 C4 C CR56 0 -62.108 -11.831 23.384 -IZ9 NAN N NR5 0 -60.913 -11.982 22.737 -IZ9 CAT C CR5 0 -60.373 -13.212 23.046 -IZ9 CAG C C1 0 -59.118 -13.693 22.531 -IZ9 CAF C C1 0 -58.090 -12.921 22.202 -IZ9 CAQ C CR6 0 -56.804 -13.358 21.670 -IZ9 CAJ C CR16 0 -56.373 -12.967 20.401 -IZ9 CAH C CR16 0 -55.150 -13.386 19.900 -IZ9 CAO C CR6 0 -54.312 -14.208 20.640 -IZ9 CAA C CH3 0 -52.983 -14.660 20.090 -IZ9 CAI C CR16 0 -54.736 -14.599 21.902 -IZ9 CAK C CR16 0 -55.958 -14.186 22.411 -IZ9 HAD1 H H 0 -64.765 -14.362 25.609 -IZ9 HAD2 H H 0 -63.358 -14.435 26.188 -IZ9 HAC1 H H 0 -65.172 -9.505 23.301 -IZ9 HAC2 H H 0 -65.213 -9.532 24.821 -IZ9 HAN H H 0 -60.539 -11.392 22.204 -IZ9 HAG H H 0 -59.037 -14.619 22.427 -IZ9 HAF H H 0 -58.196 -11.998 22.323 -IZ9 HAJ H H 0 -56.923 -12.410 19.878 -IZ9 HAH H H 0 -54.881 -13.108 19.040 -IZ9 HAA1 H H 0 -52.672 -15.435 20.585 -IZ9 HAA2 H H 0 -52.335 -13.942 20.175 -IZ9 HAA3 H H 0 -53.082 -14.895 19.153 -IZ9 HAI H H 0 -54.182 -15.158 22.421 -IZ9 HAK H H 0 -56.222 -14.466 23.270 +IZ9 NAB NAB N NSP 0 -60.849 -16.061 25.243 +IZ9 CAE CAE C CSP 0 -61.028 -15.068 24.707 +IZ9 CAS CAS C CR5 0 -61.251 -13.825 24.034 +IZ9 C5 C5 C CR56 0 -62.434 -13.035 24.109 +IZ9 C6 C6 C CR6 0 -63.697 -13.090 24.757 +IZ9 NAD NAD N NH2 0 -64.062 -14.095 25.567 +IZ9 N1 N1 N N20 0 -64.575 -12.098 24.557 +IZ9 C2 C2 C CR6 0 -64.235 -11.065 23.741 +IZ9 NAC NAC N NH2 0 -65.178 -10.106 23.593 +IZ9 N3 N3 N N20 0 -63.076 -10.906 23.078 +IZ9 C4 C4 C CR56 0 -62.200 -11.908 23.285 +IZ9 NAN NAN N NH1 0 -60.949 -12.009 22.742 +IZ9 CAT CAT C CR5 0 -60.345 -13.174 23.176 +IZ9 CAG CAG C C1 0 -59.017 -13.628 22.826 +IZ9 CAF CAF C C1 0 -58.176 -13.032 21.963 +IZ9 CAQ CAQ C CR6 0 -56.802 -13.421 21.621 +IZ9 CAJ CAJ C CR16 0 -56.145 -12.687 20.632 +IZ9 CAH CAH C CR16 0 -54.848 -12.986 20.251 +IZ9 CAO CAO C CR6 0 -54.143 -14.017 20.844 +IZ9 CAA CAA C CH3 0 -52.726 -14.340 20.425 +IZ9 CAI CAI C CR16 0 -54.782 -14.749 21.827 +IZ9 CAK CAK C CR16 0 -56.079 -14.460 22.215 +IZ9 HAD1 HAD1 H H 0 -64.857 -14.087 25.948 +IZ9 HAD2 HAD2 H H 0 -63.522 -14.766 25.728 +IZ9 HAC1 HAC1 H H 0 -65.022 -9.410 23.080 +IZ9 HAC2 HAC2 H H 0 -65.949 -10.171 24.009 +IZ9 HAN HAN H H 0 -60.569 -11.437 22.197 +IZ9 HAG HAG H H 0 -58.741 -14.417 23.253 +IZ9 HAF HAF H H 0 -58.508 -12.269 21.519 +IZ9 HAJ HAJ H H 0 -56.597 -11.978 20.208 +IZ9 HAH HAH H H 0 -54.433 -12.473 19.577 +IZ9 HAA1 HAA1 H H 0 -52.228 -14.685 21.186 +IZ9 HAA2 HAA2 H H 0 -52.288 -13.536 20.096 +IZ9 HAA3 HAA3 H H 0 -52.740 -15.009 19.721 +IZ9 HAI HAI H H 0 -54.320 -15.459 22.245 +IZ9 HAK HAK H H 0 -56.481 -14.979 22.889 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +IZ9 NAB N(CC[5a]) +IZ9 CAE C(C[5a]C[5a,6a]C[5a])(N) +IZ9 CAS C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CN){1|H<1>,1|N<3>,2|N<2>} +IZ9 C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]N){1|H<1>,2|C<3>} +IZ9 C6 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NHH){1|C<2>,1|C<3>,1|N<2>,2|N<3>} +IZ9 NAD N(C[6a]C[5a,6a]N[6a])(H)2 +IZ9 N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]N){2|C<3>} +IZ9 C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(NHH){1|C<3>,2|N<3>} +IZ9 NAC N(C[6a]N[6a]2)(H)2 +IZ9 N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){1|H<1>,3|C<3>} +IZ9 C4 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<2>,1|C<3>,1|N<2>,2|N<3>} +IZ9 NAN N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H){1|C<2>,2|C<3>} +IZ9 CAT C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCH){1|C<3>,1|N<2>} +IZ9 CAG C(C[5a]C[5a]N[5a])(CC[6a]H)(H) +IZ9 CAF C(C[6a]C[6a]2)(CC[5a]H)(H) +IZ9 CAQ C[6a](C[6a]C[6a]H)2(CCH){1|C<3>,2|H<1>} +IZ9 CAJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +IZ9 CAH C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +IZ9 CAO C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,2|H<1>} +IZ9 CAA C(C[6a]C[6a]2)(H)3 +IZ9 CAI C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +IZ9 CAK C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +IZ9 HAD1 H(NC[6a]H) +IZ9 HAD2 H(NC[6a]H) +IZ9 HAC1 H(NC[6a]H) +IZ9 HAC2 H(NC[6a]H) +IZ9 HAN H(N[5a]C[5a,6a]C[5a]) +IZ9 HAG H(CC[5a]C) +IZ9 HAF H(CC[6a]C) +IZ9 HAJ H(C[6a]C[6a]2) +IZ9 HAH H(C[6a]C[6a]2) +IZ9 HAA1 H(CC[6a]HH) +IZ9 HAA2 H(CC[6a]HH) +IZ9 HAA3 H(CC[6a]HH) +IZ9 HAI H(C[6a]C[6a]2) +IZ9 HAK H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -IZ9 NAB CAE TRIPLE n 1.149 0.0200 1.149 0.0200 -IZ9 CAE CAS SINGLE n 1.424 0.0100 1.424 0.0100 -IZ9 CAS C5 SINGLE y 1.433 0.0100 1.433 0.0100 -IZ9 CAS CAT DOUBLE y 1.408 0.0200 1.408 0.0200 -IZ9 C5 C6 DOUBLE y 1.415 0.0101 1.415 0.0101 -IZ9 C5 C4 SINGLE y 1.417 0.0153 1.417 0.0153 -IZ9 C6 NAD SINGLE n 1.339 0.0100 1.339 0.0100 -IZ9 C6 N1 SINGLE y 1.350 0.0100 1.350 0.0100 -IZ9 N1 C2 DOUBLE y 1.359 0.0100 1.359 0.0100 -IZ9 C2 NAC SINGLE n 1.349 0.0100 1.349 0.0100 -IZ9 C2 N3 SINGLE y 1.346 0.0100 1.346 0.0100 -IZ9 N3 C4 DOUBLE y 1.341 0.0100 1.341 0.0100 -IZ9 C4 NAN SINGLE y 1.365 0.0100 1.365 0.0100 -IZ9 NAN CAT SINGLE y 1.375 0.0103 1.375 0.0103 -IZ9 CAT CAG SINGLE n 1.437 0.0200 1.437 0.0200 -IZ9 CAG CAF DOUBLE n 1.326 0.0118 1.326 0.0118 -IZ9 CAF CAQ SINGLE n 1.459 0.0100 1.459 0.0100 -IZ9 CAQ CAJ DOUBLE y 1.393 0.0100 1.393 0.0100 -IZ9 CAQ CAK SINGLE y 1.393 0.0100 1.393 0.0100 -IZ9 CAJ CAH SINGLE y 1.383 0.0100 1.383 0.0100 -IZ9 CAH CAO DOUBLE y 1.383 0.0109 1.383 0.0109 -IZ9 CAO CAA SINGLE n 1.507 0.0176 1.507 0.0176 -IZ9 CAO CAI SINGLE y 1.383 0.0109 1.383 0.0109 -IZ9 CAI CAK DOUBLE y 1.383 0.0100 1.383 0.0100 -IZ9 NAD HAD1 SINGLE n 1.016 0.0100 0.877 0.0200 -IZ9 NAD HAD2 SINGLE n 1.016 0.0100 0.877 0.0200 -IZ9 NAC HAC1 SINGLE n 1.016 0.0100 0.877 0.0200 -IZ9 NAC HAC2 SINGLE n 1.016 0.0100 0.877 0.0200 -IZ9 NAN HAN SINGLE n 1.016 0.0100 0.878 0.0200 -IZ9 CAG HAG SINGLE n 1.082 0.0130 0.935 0.0100 -IZ9 CAF HAF SINGLE n 1.082 0.0130 0.937 0.0156 -IZ9 CAJ HAJ SINGLE n 1.082 0.0130 0.941 0.0168 -IZ9 CAH HAH SINGLE n 1.082 0.0130 0.943 0.0173 -IZ9 CAA HAA1 SINGLE n 1.089 0.0100 0.971 0.0135 -IZ9 CAA HAA2 SINGLE n 1.089 0.0100 0.971 0.0135 -IZ9 CAA HAA3 SINGLE n 1.089 0.0100 0.971 0.0135 -IZ9 CAI HAI SINGLE n 1.082 0.0130 0.943 0.0173 -IZ9 CAK HAK SINGLE n 1.082 0.0130 0.941 0.0168 +IZ9 NAB CAE TRIPLE n 1.143 0.0100 1.143 0.0100 +IZ9 CAE CAS SINGLE n 1.430 0.0100 1.430 0.0100 +IZ9 CAS C5 SINGLE y 1.425 0.0200 1.425 0.0200 +IZ9 CAS CAT DOUBLE y 1.400 0.0200 1.400 0.0200 +IZ9 C5 C6 DOUBLE y 1.416 0.0115 1.416 0.0115 +IZ9 C5 C4 SINGLE y 1.419 0.0163 1.419 0.0163 +IZ9 C6 NAD SINGLE n 1.339 0.0104 1.339 0.0104 +IZ9 C6 N1 SINGLE y 1.338 0.0109 1.338 0.0109 +IZ9 N1 C2 DOUBLE y 1.360 0.0100 1.360 0.0100 +IZ9 C2 NAC SINGLE n 1.351 0.0100 1.351 0.0100 +IZ9 C2 N3 SINGLE y 1.345 0.0100 1.345 0.0100 +IZ9 N3 C4 DOUBLE y 1.347 0.0100 1.347 0.0100 +IZ9 C4 NAN SINGLE y 1.368 0.0100 1.368 0.0100 +IZ9 NAN CAT SINGLE y 1.376 0.0120 1.376 0.0120 +IZ9 CAT CAG SINGLE n 1.427 0.0200 1.427 0.0200 +IZ9 CAG CAF DOUBLE n 1.329 0.0169 1.329 0.0169 +IZ9 CAF CAQ SINGLE n 1.461 0.0100 1.461 0.0100 +IZ9 CAQ CAJ DOUBLE y 1.394 0.0103 1.394 0.0103 +IZ9 CAQ CAK SINGLE y 1.394 0.0103 1.394 0.0103 +IZ9 CAJ CAH SINGLE y 1.384 0.0103 1.384 0.0103 +IZ9 CAH CAO DOUBLE y 1.383 0.0132 1.383 0.0132 +IZ9 CAO CAA SINGLE n 1.505 0.0200 1.505 0.0200 +IZ9 CAO CAI SINGLE y 1.383 0.0132 1.383 0.0132 +IZ9 CAI CAK DOUBLE y 1.384 0.0103 1.384 0.0103 +IZ9 NAD HAD1 SINGLE n 1.013 0.0120 0.880 0.0200 +IZ9 NAD HAD2 SINGLE n 1.013 0.0120 0.880 0.0200 +IZ9 NAC HAC1 SINGLE n 1.013 0.0120 0.877 0.0200 +IZ9 NAC HAC2 SINGLE n 1.013 0.0120 0.877 0.0200 +IZ9 NAN HAN SINGLE n 1.013 0.0120 0.877 0.0200 +IZ9 CAG HAG SINGLE n 1.085 0.0150 0.939 0.0110 +IZ9 CAF HAF SINGLE n 1.085 0.0150 0.943 0.0200 +IZ9 CAJ HAJ SINGLE n 1.085 0.0150 0.942 0.0169 +IZ9 CAH HAH SINGLE n 1.085 0.0150 0.944 0.0143 +IZ9 CAA HAA1 SINGLE n 1.092 0.0100 0.972 0.0144 +IZ9 CAA HAA2 SINGLE n 1.092 0.0100 0.972 0.0144 +IZ9 CAA HAA3 SINGLE n 1.092 0.0100 0.972 0.0144 +IZ9 CAI HAI SINGLE n 1.085 0.0150 0.944 0.0143 +IZ9 CAK HAK SINGLE n 1.085 0.0150 0.942 0.0169 loop_ _chem_comp_angle.comp_id @@ -112,66 +154,66 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -IZ9 NAB CAE CAS 178.257 1.50 -IZ9 CAE CAS C5 125.809 1.50 -IZ9 CAE CAS CAT 125.750 2.00 -IZ9 C5 CAS CAT 108.441 1.50 -IZ9 CAS C5 C6 136.532 2.28 -IZ9 CAS C5 C4 107.001 1.50 -IZ9 C6 C5 C4 116.467 1.50 -IZ9 C5 C6 NAD 122.815 1.50 -IZ9 C5 C6 N1 119.022 1.50 -IZ9 NAD C6 N1 118.163 1.50 -IZ9 C6 NAD HAD1 119.737 1.50 -IZ9 C6 NAD HAD2 119.737 1.50 -IZ9 HAD1 NAD HAD2 120.527 1.88 -IZ9 C6 N1 C2 118.834 1.50 -IZ9 N1 C2 NAC 115.266 1.50 -IZ9 N1 C2 N3 127.259 1.50 -IZ9 NAC C2 N3 117.472 1.50 -IZ9 C2 NAC HAC1 119.901 1.50 -IZ9 C2 NAC HAC2 119.901 1.50 -IZ9 HAC1 NAC HAC2 120.198 1.96 -IZ9 C2 N3 C4 113.638 1.50 -IZ9 C5 C4 N3 124.781 1.50 -IZ9 C5 C4 NAN 108.745 1.50 -IZ9 N3 C4 NAN 126.474 1.65 -IZ9 C4 NAN CAT 108.306 1.55 -IZ9 C4 NAN HAN 126.449 2.07 -IZ9 CAT NAN HAN 125.245 2.15 -IZ9 CAS CAT NAN 107.508 1.50 -IZ9 CAS CAT CAG 128.407 3.00 -IZ9 NAN CAT CAG 124.085 3.00 -IZ9 CAT CAG CAF 124.487 1.50 -IZ9 CAT CAG HAG 116.681 2.03 -IZ9 CAF CAG HAG 118.833 1.50 -IZ9 CAG CAF CAQ 126.921 1.50 -IZ9 CAG CAF HAF 116.903 1.50 -IZ9 CAQ CAF HAF 116.176 1.50 -IZ9 CAF CAQ CAJ 121.233 2.17 -IZ9 CAF CAQ CAK 121.233 2.17 -IZ9 CAJ CAQ CAK 117.533 1.50 -IZ9 CAQ CAJ CAH 121.084 1.50 -IZ9 CAQ CAJ HAJ 119.364 1.50 -IZ9 CAH CAJ HAJ 119.552 1.50 -IZ9 CAJ CAH CAO 121.239 1.50 -IZ9 CAJ CAH HAH 119.512 1.50 -IZ9 CAO CAH HAH 119.250 1.50 -IZ9 CAH CAO CAA 121.090 1.50 -IZ9 CAH CAO CAI 117.820 1.50 -IZ9 CAA CAO CAI 121.090 1.50 -IZ9 CAO CAA HAA1 109.567 1.50 -IZ9 CAO CAA HAA2 109.567 1.50 -IZ9 CAO CAA HAA3 109.567 1.50 -IZ9 HAA1 CAA HAA2 109.348 1.50 -IZ9 HAA1 CAA HAA3 109.348 1.50 -IZ9 HAA2 CAA HAA3 109.348 1.50 -IZ9 CAO CAI CAK 121.239 1.50 -IZ9 CAO CAI HAI 119.250 1.50 -IZ9 CAK CAI HAI 119.512 1.50 -IZ9 CAQ CAK CAI 121.084 1.50 -IZ9 CAQ CAK HAK 119.364 1.50 -IZ9 CAI CAK HAK 119.552 1.50 +IZ9 NAB CAE CAS 180.000 3.00 +IZ9 CAE CAS C5 125.329 2.00 +IZ9 CAE CAS CAT 126.481 3.00 +IZ9 C5 CAS CAT 108.190 1.50 +IZ9 CAS C5 C6 136.199 3.00 +IZ9 CAS C5 C4 107.345 1.51 +IZ9 C6 C5 C4 116.456 1.50 +IZ9 C5 C6 NAD 122.598 1.50 +IZ9 C5 C6 N1 119.020 1.50 +IZ9 NAD C6 N1 118.382 1.50 +IZ9 C6 NAD HAD1 119.917 3.00 +IZ9 C6 NAD HAD2 119.917 3.00 +IZ9 HAD1 NAD HAD2 120.166 3.00 +IZ9 C6 N1 C2 118.774 1.50 +IZ9 N1 C2 NAC 115.202 1.50 +IZ9 N1 C2 N3 127.339 1.50 +IZ9 NAC C2 N3 117.457 1.50 +IZ9 C2 NAC HAC1 119.831 3.00 +IZ9 C2 NAC HAC2 119.831 3.00 +IZ9 HAC1 NAC HAC2 120.338 3.00 +IZ9 C2 N3 C4 113.599 1.50 +IZ9 C5 C4 N3 124.812 1.50 +IZ9 C5 C4 NAN 108.588 1.50 +IZ9 N3 C4 NAN 126.599 2.85 +IZ9 C4 NAN CAT 108.627 1.50 +IZ9 C4 NAN HAN 128.449 3.00 +IZ9 CAT NAN HAN 122.924 3.00 +IZ9 CAS CAT NAN 107.249 1.74 +IZ9 CAS CAT CAG 129.544 3.00 +IZ9 NAN CAT CAG 123.207 3.00 +IZ9 CAT CAG CAF 124.568 1.62 +IZ9 CAT CAG HAG 116.669 2.95 +IZ9 CAF CAG HAG 118.763 1.50 +IZ9 CAG CAF CAQ 126.491 1.50 +IZ9 CAG CAF HAF 117.175 1.50 +IZ9 CAQ CAF HAF 116.334 1.50 +IZ9 CAF CAQ CAJ 121.231 3.00 +IZ9 CAF CAQ CAK 121.231 3.00 +IZ9 CAJ CAQ CAK 117.538 1.50 +IZ9 CAQ CAJ CAH 121.053 1.50 +IZ9 CAQ CAJ HAJ 119.371 1.50 +IZ9 CAH CAJ HAJ 119.576 1.50 +IZ9 CAJ CAH CAO 121.233 1.50 +IZ9 CAJ CAH HAH 119.509 1.50 +IZ9 CAO CAH HAH 119.259 1.50 +IZ9 CAH CAO CAA 121.055 1.75 +IZ9 CAH CAO CAI 117.890 1.50 +IZ9 CAA CAO CAI 121.055 1.75 +IZ9 CAO CAA HAA1 109.565 1.50 +IZ9 CAO CAA HAA2 109.565 1.50 +IZ9 CAO CAA HAA3 109.565 1.50 +IZ9 HAA1 CAA HAA2 109.334 1.91 +IZ9 HAA1 CAA HAA3 109.334 1.91 +IZ9 HAA2 CAA HAA3 109.334 1.91 +IZ9 CAO CAI CAK 121.233 1.50 +IZ9 CAO CAI HAI 119.259 1.50 +IZ9 CAK CAI HAI 119.509 1.50 +IZ9 CAQ CAK CAI 121.053 1.50 +IZ9 CAQ CAK HAK 119.371 1.50 +IZ9 CAI CAK HAK 119.576 1.50 loop_ _chem_comp_tor.comp_id @@ -183,77 +225,105 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -IZ9 const_21 C5 C4 NAN CAT 0.000 10.0 2 -IZ9 const_27 CAG CAT NAN C4 180.000 10.0 2 -IZ9 sp2_sp2_9 CAF CAG CAT CAS 180.000 5.0 2 -IZ9 sp2_sp2_13 CAQ CAF CAG CAT 180.000 5.0 2 -IZ9 sp2_sp2_17 CAG CAF CAQ CAJ 180.000 5.0 2 -IZ9 const_30 CAH CAJ CAQ CAF 180.000 10.0 2 -IZ9 const_54 CAI CAK CAQ CAF 180.000 10.0 2 -IZ9 const_33 CAO CAH CAJ CAQ 0.000 10.0 2 -IZ9 const_38 CAJ CAH CAO CAA 180.000 10.0 2 -IZ9 sp2_sp3_1 CAH CAO CAA HAA1 150.000 10.0 6 -IZ9 const_42 CAK CAI CAO CAA 180.000 10.0 2 -IZ9 other_tor_1 NAB CAE CAS C5 90.000 10.0 1 -IZ9 const_45 CAO CAI CAK CAQ 0.000 10.0 2 -IZ9 const_52 CAE CAS CAT CAG 0.000 10.0 2 -IZ9 const_16 C6 C5 CAS CAE 0.000 10.0 2 -IZ9 const_18 N3 C4 C5 CAS 180.000 10.0 2 -IZ9 const_sp2_sp2_4 CAS C5 C6 NAD 0.000 5.0 2 -IZ9 sp2_sp2_1 C5 C6 NAD HAD1 180.000 5.0 2 -IZ9 const_sp2_sp2_6 NAD C6 N1 C2 180.000 5.0 2 -IZ9 const_sp2_sp2_8 NAC C2 N1 C6 180.000 5.0 2 -IZ9 sp2_sp2_5 N1 C2 NAC HAC1 180.000 5.0 2 -IZ9 const_10 NAC C2 N3 C4 180.000 10.0 2 -IZ9 const_11 C5 C4 N3 C2 0.000 10.0 2 +IZ9 const_0 C5 C4 NAN CAT 0.000 0.0 1 +IZ9 const_1 CAG CAT NAN C4 180.000 0.0 1 +IZ9 sp2_sp2_1 CAF CAG CAT CAS 180.000 5.0 2 +IZ9 sp2_sp2_2 CAQ CAF CAG CAT 180.000 5.0 2 +IZ9 sp2_sp2_3 CAG CAF CAQ CAJ 180.000 5.0 2 +IZ9 const_2 CAH CAJ CAQ CAF 180.000 0.0 1 +IZ9 const_3 CAI CAK CAQ CAF 180.000 0.0 1 +IZ9 const_4 CAO CAH CAJ CAQ 0.000 0.0 1 +IZ9 const_5 CAJ CAH CAO CAA 180.000 0.0 1 +IZ9 sp2_sp3_1 CAH CAO CAA HAA1 150.000 20.0 6 +IZ9 const_6 CAK CAI CAO CAA 180.000 0.0 1 +IZ9 const_7 CAO CAI CAK CAQ 0.000 0.0 1 +IZ9 const_8 CAE CAS CAT CAG 0.000 0.0 1 +IZ9 const_9 C6 C5 CAS CAE 0.000 0.0 1 +IZ9 const_10 N3 C4 C5 CAS 180.000 0.0 1 +IZ9 const_11 CAS C5 C6 NAD 0.000 0.0 1 +IZ9 sp2_sp2_4 C5 C6 NAD HAD1 180.000 5.0 2 +IZ9 const_12 NAD C6 N1 C2 180.000 0.0 1 +IZ9 const_13 NAC C2 N1 C6 180.000 0.0 1 +IZ9 sp2_sp2_5 N1 C2 NAC HAC1 180.000 5.0 2 +IZ9 const_14 NAC C2 N3 C4 180.000 0.0 1 +IZ9 const_15 C5 C4 N3 C2 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -IZ9 plan-1 C2 0.020 -IZ9 plan-1 C4 0.020 -IZ9 plan-1 C5 0.020 -IZ9 plan-1 C6 0.020 -IZ9 plan-1 CAE 0.020 -IZ9 plan-1 CAG 0.020 -IZ9 plan-1 CAS 0.020 -IZ9 plan-1 CAT 0.020 -IZ9 plan-1 HAN 0.020 -IZ9 plan-1 N1 0.020 -IZ9 plan-1 N3 0.020 -IZ9 plan-1 NAC 0.020 -IZ9 plan-1 NAD 0.020 -IZ9 plan-1 NAN 0.020 -IZ9 plan-2 CAA 0.020 -IZ9 plan-2 CAF 0.020 -IZ9 plan-2 CAH 0.020 -IZ9 plan-2 CAI 0.020 -IZ9 plan-2 CAJ 0.020 -IZ9 plan-2 CAK 0.020 -IZ9 plan-2 CAO 0.020 -IZ9 plan-2 CAQ 0.020 -IZ9 plan-2 HAH 0.020 -IZ9 plan-2 HAI 0.020 -IZ9 plan-2 HAJ 0.020 -IZ9 plan-2 HAK 0.020 -IZ9 plan-3 C6 0.020 -IZ9 plan-3 HAD1 0.020 -IZ9 plan-3 HAD2 0.020 -IZ9 plan-3 NAD 0.020 -IZ9 plan-4 C2 0.020 -IZ9 plan-4 HAC1 0.020 -IZ9 plan-4 HAC2 0.020 -IZ9 plan-4 NAC 0.020 -IZ9 plan-5 CAF 0.020 -IZ9 plan-5 CAG 0.020 -IZ9 plan-5 CAT 0.020 -IZ9 plan-5 HAG 0.020 -IZ9 plan-6 CAF 0.020 -IZ9 plan-6 CAG 0.020 -IZ9 plan-6 CAQ 0.020 -IZ9 plan-6 HAF 0.020 +IZ9 plan-1 C4 0.020 +IZ9 plan-1 C5 0.020 +IZ9 plan-1 C6 0.020 +IZ9 plan-1 CAE 0.020 +IZ9 plan-1 CAG 0.020 +IZ9 plan-1 CAS 0.020 +IZ9 plan-1 CAT 0.020 +IZ9 plan-1 HAN 0.020 +IZ9 plan-1 N3 0.020 +IZ9 plan-1 NAN 0.020 +IZ9 plan-2 C2 0.020 +IZ9 plan-2 C4 0.020 +IZ9 plan-2 C5 0.020 +IZ9 plan-2 C6 0.020 +IZ9 plan-2 CAS 0.020 +IZ9 plan-2 N1 0.020 +IZ9 plan-2 N3 0.020 +IZ9 plan-2 NAC 0.020 +IZ9 plan-2 NAD 0.020 +IZ9 plan-2 NAN 0.020 +IZ9 plan-3 CAA 0.020 +IZ9 plan-3 CAF 0.020 +IZ9 plan-3 CAH 0.020 +IZ9 plan-3 CAI 0.020 +IZ9 plan-3 CAJ 0.020 +IZ9 plan-3 CAK 0.020 +IZ9 plan-3 CAO 0.020 +IZ9 plan-3 CAQ 0.020 +IZ9 plan-3 HAH 0.020 +IZ9 plan-3 HAI 0.020 +IZ9 plan-3 HAJ 0.020 +IZ9 plan-3 HAK 0.020 +IZ9 plan-4 C6 0.020 +IZ9 plan-4 HAD1 0.020 +IZ9 plan-4 HAD2 0.020 +IZ9 plan-4 NAD 0.020 +IZ9 plan-5 C2 0.020 +IZ9 plan-5 HAC1 0.020 +IZ9 plan-5 HAC2 0.020 +IZ9 plan-5 NAC 0.020 +IZ9 plan-6 CAF 0.020 +IZ9 plan-6 CAG 0.020 +IZ9 plan-6 CAT 0.020 +IZ9 plan-6 HAG 0.020 +IZ9 plan-7 CAF 0.020 +IZ9 plan-7 CAG 0.020 +IZ9 plan-7 CAQ 0.020 +IZ9 plan-7 HAF 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +IZ9 ring-1 CAS YES +IZ9 ring-1 C5 YES +IZ9 ring-1 C4 YES +IZ9 ring-1 NAN YES +IZ9 ring-1 CAT YES +IZ9 ring-2 C5 YES +IZ9 ring-2 C6 YES +IZ9 ring-2 N1 YES +IZ9 ring-2 C2 YES +IZ9 ring-2 N3 YES +IZ9 ring-2 C4 YES +IZ9 ring-3 CAQ YES +IZ9 ring-3 CAJ YES +IZ9 ring-3 CAH YES +IZ9 ring-3 CAO YES +IZ9 ring-3 CAI YES +IZ9 ring-3 CAK YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -261,20 +331,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -IZ9 SMILES ACDLabs 12.01 N#Cc2c1c(nc(nc1nc2\C=C\c3ccc(cc3)C)N)N -IZ9 InChI InChI 1.03 InChI=1S/C16H14N6/c1-9-2-4-10(5-3-9)6-7-12-11(8-17)13-14(18)21-16(19)22-15(13)20-12/h2-7H,1H3,(H5,18,19,20,21,22)/b7-6+ -IZ9 InChIKey InChI 1.03 GLTFAKRWNCSEKE-VOTSOKGWSA-N -IZ9 SMILES_CANONICAL CACTVS 3.385 Cc1ccc(cc1)/C=C/c2[nH]c3nc(N)nc(N)c3c2C#N -IZ9 SMILES CACTVS 3.385 Cc1ccc(cc1)C=Cc2[nH]c3nc(N)nc(N)c3c2C#N -IZ9 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 Cc1ccc(cc1)/C=C/c2c(c3c(nc(nc3[nH]2)N)N)C#N -IZ9 SMILES "OpenEye OEToolkits" 1.9.2 Cc1ccc(cc1)C=Cc2c(c3c(nc(nc3[nH]2)N)N)C#N +IZ9 SMILES ACDLabs 12.01 "N#Cc2c1c(nc(nc1nc2\C=C\c3ccc(cc3)C)N)N" +IZ9 InChI InChI 1.03 "InChI=1S/C16H14N6/c1-9-2-4-10(5-3-9)6-7-12-11(8-17)13-14(18)21-16(19)22-15(13)20-12/h2-7H,1H3,(H5,18,19,20,21,22)/b7-6+" +IZ9 InChIKey InChI 1.03 GLTFAKRWNCSEKE-VOTSOKGWSA-N +IZ9 SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1)/C=C/c2[nH]c3nc(N)nc(N)c3c2C#N" +IZ9 SMILES CACTVS 3.385 "Cc1ccc(cc1)C=Cc2[nH]c3nc(N)nc(N)c3c2C#N" +IZ9 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1)/C=C/c2c(c3c(nc(nc3[nH]2)N)N)C#N" +IZ9 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1)C=Cc2c(c3c(nc(nc3[nH]2)N)N)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -IZ9 acedrg 243 "dictionary generator" -IZ9 acedrg_database 11 "data source" -IZ9 rdkit 2017.03.2 "Chemoinformatics tool" -IZ9 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IZ9 acedrg 326 "dictionary generator" +IZ9 acedrg_database 12 "data source" +IZ9 rdkit 2023.03.3 "Chemoinformatics tool" +IZ9 servalcat 0.4.120 'optimization tool' diff --git a/i/IZO.cif b/i/IZO.cif index 6ff4c2e04..a61537fc7 100644 --- a/i/IZO.cif +++ b/i/IZO.cif @@ -20,52 +20,75 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -IZO N N N NT3 1 -19.315 41.235 5.036 -IZO CA CA C CH1 0 -18.572 40.711 3.857 -IZO C C C C 0 -19.098 39.312 3.511 -IZO O O O O 0 -19.272 39.053 2.303 -IZO CB CB C CH2 0 -17.071 40.678 4.143 -IZO CG CG C CH2 0 -16.407 42.053 4.145 -IZO CD CD C CSP 0 -14.925 41.973 4.143 -IZO CE CE C CSP 0 -13.747 41.925 4.208 -IZO OXT OXT O OC -1 -19.313 38.534 4.461 -IZO H HN1 H H 0 -19.048 42.086 5.222 -IZO H2 HN2 H H 0 -19.157 40.710 5.763 -IZO H3 H3 H H 0 -20.210 41.241 4.865 -IZO HA HA H H 0 -18.737 41.311 3.093 -IZO HB1C HB1C H H 0 -16.635 40.118 3.466 -IZO HB2C HB2C H H 0 -16.929 40.256 5.016 -IZO HG1C HG1C H H 0 -16.698 42.551 4.941 -IZO HG2C HG2C H H 0 -16.700 42.554 3.351 -IZO HE HE H H 0 -12.802 41.815 4.293 +IZO N N N NT3 1 -1.296 -1.593 -1.060 +IZO CA CA C CH1 0 -1.046 -0.440 -0.150 +IZO C C C C 0 -1.808 0.793 -0.675 +IZO O O O O 0 -2.485 1.439 0.156 +IZO CB CB C CH2 0 0.454 -0.147 -0.001 +IZO CG CG C CH2 0 0.846 0.626 1.268 +IZO CD CD C CSP 0 2.278 0.932 1.307 +IZO CE CE C CSP 0 3.430 1.179 1.339 +IZO OXT OXT O OC -1 -1.700 1.067 -1.894 +IZO H H H H 0 -0.882 -2.339 -0.766 +IZO H2 H2 H H 0 -1.011 -1.410 -1.897 +IZO H3 H3 H H 0 -2.181 -1.762 -1.094 +IZO HA HA H H 0 -1.416 -0.677 0.741 +IZO HB1C HB1C H H 0 0.750 0.364 -0.787 +IZO HB2C HB2C H H 0 0.937 -1.002 -0.010 +IZO HG1C HG1C H H 0 0.612 0.096 2.058 +IZO HG2C HG2C H H 0 0.341 1.465 1.314 +IZO HE HE H H 0 4.361 1.379 1.364 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +IZO N N(CCCH)(H)3 +IZO CA C(CCHH)(NH3)(COO)(H) +IZO C C(CCHN)(O)2 +IZO O O(CCO) +IZO CB C(CCHH)(CCHN)(H)2 +IZO CG C(CCHH)(CC)(H)2 +IZO CD C(CCHH)(CH) +IZO CE C(CC)(H) +IZO OXT O(CCO) +IZO H H(NCHH) +IZO H2 H(NCHH) +IZO H3 H(NCHH) +IZO HA H(CCCN) +IZO HB1C H(CCCH) +IZO HB2C H(CCCH) +IZO HG1C H(CCCH) +IZO HG2C H(CCCH) +IZO HE H(CC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -IZO N CA SINGLE n 1.488 0.0100 1.488 0.0100 -IZO CA C SINGLE n 1.533 0.0100 1.533 0.0100 -IZO CA CB SINGLE n 1.527 0.0109 1.527 0.0109 -IZO C O DOUBLE n 1.247 0.0187 1.247 0.0187 -IZO C OXT SINGLE n 1.247 0.0187 1.247 0.0187 -IZO CB CG SINGLE n 1.527 0.0109 1.527 0.0109 -IZO CG CD SINGLE n 1.485 0.0200 1.485 0.0200 -IZO CD CE TRIPLE n 1.180 0.0167 1.180 0.0167 -IZO N H SINGLE n 1.036 0.0160 0.911 0.0200 -IZO N H2 SINGLE n 1.036 0.0160 0.911 0.0200 -IZO N H3 SINGLE n 1.036 0.0160 0.911 0.0200 -IZO CA HA SINGLE n 1.089 0.0100 0.985 0.0200 -IZO CB HB1C SINGLE n 1.089 0.0100 0.980 0.0200 -IZO CB HB2C SINGLE n 1.089 0.0100 0.980 0.0200 -IZO CG HG1C SINGLE n 1.089 0.0100 0.983 0.0183 -IZO CG HG2C SINGLE n 1.089 0.0100 0.983 0.0183 -IZO CE HE SINGLE n 1.048 0.0100 0.950 0.0200 +IZO N CA SINGLE n 1.487 0.0100 1.487 0.0100 +IZO CA C SINGLE n 1.538 0.0113 1.538 0.0113 +IZO CA CB SINGLE n 1.529 0.0100 1.529 0.0100 +IZO C O DOUBLE n 1.251 0.0183 1.251 0.0183 +IZO C OXT SINGLE n 1.251 0.0183 1.251 0.0183 +IZO CB CG SINGLE n 1.527 0.0200 1.527 0.0200 +IZO CG CD SINGLE n 1.465 0.0110 1.465 0.0110 +IZO CD CE TRIPLE n 1.178 0.0132 1.178 0.0132 +IZO N H SINGLE n 1.018 0.0520 0.902 0.0102 +IZO N H2 SINGLE n 1.018 0.0520 0.902 0.0102 +IZO N H3 SINGLE n 1.018 0.0520 0.902 0.0102 +IZO CA HA SINGLE n 1.092 0.0100 0.991 0.0200 +IZO CB HB1C SINGLE n 1.092 0.0100 0.982 0.0200 +IZO CB HB2C SINGLE n 1.092 0.0100 0.982 0.0200 +IZO CG HG1C SINGLE n 1.092 0.0100 0.979 0.0200 +IZO CG HG2C SINGLE n 1.092 0.0100 0.979 0.0200 +IZO CE HE SINGLE n 1.044 0.0220 0.953 0.0200 loop_ _chem_comp_angle.comp_id @@ -74,35 +97,35 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -IZO CA N H 110.062 1.93 -IZO CA N H2 110.062 1.93 -IZO CA N H3 110.062 1.93 -IZO H N H2 109.028 2.41 -IZO H N H3 109.028 2.41 -IZO H2 N H3 109.028 2.41 -IZO N CA C 109.241 1.50 -IZO N CA CB 110.374 1.62 -IZO N CA HA 108.487 1.50 -IZO C CA CB 111.037 2.40 -IZO C CA HA 108.824 1.50 -IZO CB CA HA 108.967 1.50 -IZO CA C O 117.124 1.50 -IZO CA C OXT 117.124 1.50 -IZO O C OXT 125.752 1.50 -IZO CA CB CG 113.897 1.50 -IZO CA CB HB1C 108.549 1.50 -IZO CA CB HB2C 108.549 1.50 -IZO CG CB HB1C 108.914 1.50 -IZO CG CB HB2C 108.914 1.50 -IZO HB1C CB HB2C 107.844 1.50 -IZO CB CG CD 112.608 2.15 -IZO CB CG HG1C 109.163 1.50 -IZO CB CG HG2C 109.163 1.50 -IZO CD CG HG1C 108.843 1.50 -IZO CD CG HG2C 108.843 1.50 -IZO HG1C CG HG2C 107.879 1.85 -IZO CG CD CE 177.570 1.50 -IZO CD CE HE 179.884 1.50 +IZO CA N H 109.990 3.00 +IZO CA N H2 109.990 3.00 +IZO CA N H3 109.990 3.00 +IZO H N H2 109.032 3.00 +IZO H N H3 109.032 3.00 +IZO H2 N H3 109.032 3.00 +IZO N CA C 109.258 1.50 +IZO N CA CB 110.440 2.46 +IZO N CA HA 108.387 1.58 +IZO C CA CB 111.059 3.00 +IZO C CA HA 108.774 1.79 +IZO CB CA HA 109.080 2.33 +IZO CA C O 117.148 1.60 +IZO CA C OXT 117.148 1.60 +IZO O C OXT 125.704 1.50 +IZO CA CB CG 114.106 1.50 +IZO CA CB HB1C 108.677 1.74 +IZO CA CB HB2C 108.677 1.74 +IZO CG CB HB1C 109.052 1.50 +IZO CG CB HB2C 109.052 1.50 +IZO HB1C CB HB2C 107.655 1.50 +IZO CB CG CD 112.471 3.00 +IZO CB CG HG1C 109.168 2.68 +IZO CB CG HG2C 109.168 2.68 +IZO CD CG HG1C 108.996 1.50 +IZO CD CG HG2C 108.996 1.50 +IZO HG1C CG HG2C 107.484 3.00 +IZO CG CD CE 180.000 3.00 +IZO CD CE HE 180.000 3.00 loop_ _chem_comp_tor.comp_id @@ -114,12 +137,11 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -IZO sp3_sp3_1 C CA N H 180.000 10.0 3 -IZO sp2_sp3_1 O C CA N 0.000 10.0 6 -IZO sp3_sp3_10 N CA CB CG 180.000 10.0 3 -IZO sp3_sp3_19 CA CB CG CD 180.000 10.0 3 -IZO sp3_sp3_28 CE CD CG CB 180.000 10.0 3 -IZO other_tor_1 CG CD CE HE 180.000 10.0 1 +IZO chi1 N CA CB CG -60.000 10.0 3 +IZO chi2 CA CB CG CD 180.000 10.0 3 +IZO chi3 CB CG CD CE 180.000 20.0 3 +IZO sp3_sp3_1 C CA N H 180.000 10.0 3 +IZO sp2_sp3_1 O C CA N 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -147,20 +169,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -IZO SMILES ACDLabs 10.04 O=C(O)C(N)CCC#C -IZO SMILES_CANONICAL CACTVS 3.352 N[C@@H](CCC#C)C(O)=O -IZO SMILES CACTVS 3.352 N[CH](CCC#C)C(O)=O -IZO SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 C#CCC[C@@H](C(=O)O)N -IZO SMILES "OpenEye OEToolkits" 1.6.1 C#CCCC(C(=O)O)N -IZO InChI InChI 1.03 InChI=1S/C6H9NO2/c1-2-3-4-5(7)6(8)9/h1,5H,3-4,7H2,(H,8,9)/t5-/m0/s1 +IZO SMILES ACDLabs 10.04 "O=C(O)C(N)CCC#C" +IZO SMILES_CANONICAL CACTVS 3.352 "N[C@@H](CCC#C)C(O)=O" +IZO SMILES CACTVS 3.352 "N[CH](CCC#C)C(O)=O" +IZO SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C#CCC[C@@H](C(=O)O)N" +IZO SMILES "OpenEye OEToolkits" 1.6.1 "C#CCCC(C(=O)O)N" +IZO InChI InChI 1.03 "InChI=1S/C6H9NO2/c1-2-3-4-5(7)6(8)9/h1,5H,3-4,7H2,(H,8,9)/t5-/m0/s1" IZO InChIKey InChI 1.03 SCGJGNWMYSYORS-YFKPBYRVSA-N loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -IZO acedrg 243 "dictionary generator" -IZO acedrg_database 11 "data source" -IZO rdkit 2017.03.2 "Chemoinformatics tool" -IZO refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IZO acedrg 326 "dictionary generator" +IZO acedrg_database 12 "data source" +IZO rdkit 2023.03.3 "Chemoinformatics tool" +IZO servalcat 0.4.120 'optimization tool' diff --git a/j/J0C.cif b/j/J0C.cif index a702a8693..aecf9e99d 100644 --- a/j/J0C.cif +++ b/j/J0C.cif @@ -7,109 +7,154 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -J0C J0C 2-azanyl-5-[[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethylamino]methyl]-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one NON-POLYMER 39 22 . +J0C J0C "2-azanyl-5-[[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethylamino]methyl]-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one" NON-POLYMER 39 22 . data_comp_J0C loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -J0C C10 C CH2 0 -1.344 -16.185 -2.892 -J0C C13 C CH2 0 1.819 -14.124 -3.254 -J0C C17 C CH2 0 1.860 -14.161 -5.871 -J0C C20 C CSP 0 4.034 -16.822 -4.983 -J0C C21 C CR15 0 -3.780 -16.033 -2.091 -J0C C2 C CR6 0 -2.956 -14.746 -5.399 -J0C C4 C CR6 0 -5.126 -14.048 -5.961 -J0C C7 C CR56 0 -4.760 -15.059 -3.840 -J0C C8 C CR56 0 -3.416 -15.205 -4.142 -J0C C9 C CR5 0 -2.789 -15.833 -3.011 -J0C C12 C CH2 0 0.951 -15.353 -3.041 -J0C C14 C CT 0 1.591 -13.429 -4.577 -J0C C18 C CH2 0 3.330 -14.514 -6.099 -J0C C19 C CSP 0 3.707 -15.809 -5.493 -J0C N3 N NRD6 0 -3.840 -14.169 -6.293 -J0C N5 N NH2 0 -5.983 -13.493 -6.818 -J0C N6 N NR6 0 -5.607 -14.480 -4.756 -J0C N11 N NT1 0 -0.475 -15.011 -2.987 -J0C N15 N N 0 0.502 -12.367 -4.598 -J0C N16 N N 0 1.789 -11.921 -4.584 -J0C N22 N NR5 0 -4.969 -15.571 -2.581 -J0C O1 O O 0 -1.775 -14.831 -5.762 -J0C H1 H H 0 -1.114 -16.818 -3.603 -J0C H2 H H 0 -1.196 -16.629 -2.033 -J0C H3 H H 0 2.760 -14.390 -3.190 -J0C H4 H H 0 1.645 -13.490 -2.527 -J0C H5 H H 0 1.555 -13.604 -6.618 -J0C H6 H H 0 1.330 -14.985 -5.889 -J0C H7 H H 0 4.329 -17.629 -4.572 -J0C H8 H H 0 -3.666 -16.431 -1.242 -J0C H9 H H 0 1.213 -15.786 -2.202 -J0C H10 H H 0 1.109 -15.989 -3.769 -J0C H11 H H 0 3.903 -13.808 -5.725 -J0C H12 H H 0 3.505 -14.556 -7.066 -J0C H13 H H 0 -5.742 -12.786 -7.277 -J0C H14 H H 0 -6.783 -13.838 -6.918 -J0C H15 H H 0 -6.467 -14.384 -4.567 -J0C H16 H H 0 -0.610 -14.490 -2.278 -J0C H20 H H 0 -5.739 -15.598 -2.156 +J0C C10 C1 C CH2 0 -0.630 -0.114 0.728 +J0C C13 C2 C CH2 0 2.359 0.438 -1.171 +J0C C17 C3 C CH2 0 4.920 0.054 -0.735 +J0C C20 C4 C CSP 0 7.589 -0.267 1.531 +J0C C21 C5 C CR15 0 -2.246 1.454 1.934 +J0C C2 C6 C CR6 0 -3.667 -0.797 -0.586 +J0C C4 C7 C CR6 0 -5.879 -0.077 -0.332 +J0C C7 C8 C CR56 0 -4.210 0.931 1.007 +J0C C8 C9 C CR56 0 -3.224 0.120 0.411 +J0C C9 C10 C CR5 0 -1.967 0.477 1.022 +J0C C12 C11 C CH2 0 1.100 -0.408 -1.098 +J0C C14 C12 C CT 0 3.640 -0.334 -1.447 +J0C C18 C13 C CH2 0 5.180 -0.741 0.548 +J0C C19 C14 C CSP 0 6.514 -0.476 1.096 +J0C N3 N1 N N20 0 -4.987 -0.863 -0.924 +J0C N5 N2 N NH2 0 -7.166 -0.153 -0.673 +J0C N6 N3 N NH1 0 -5.526 0.821 0.625 +J0C N11 N4 N N31 0 -0.053 0.342 -0.552 +J0C N15 N5 N N20 0 3.806 -0.841 -2.904 +J0C N16 N6 N N20 0 3.590 -1.751 -2.086 +J0C N22 N7 N NH1 0 -3.592 1.736 1.931 +J0C O1 O1 O O 0 -2.929 -1.558 -1.185 +J0C H1 H1 H H 0 -0.021 0.115 1.451 +J0C H2 H2 H H 0 -0.720 -1.084 0.716 +J0C H3 H3 H H 0 2.240 1.107 -1.879 +J0C H4 H4 H H 0 2.452 0.925 -0.323 +J0C H5 H5 H H 0 5.675 -0.084 -1.345 +J0C H6 H6 H H 0 4.891 1.010 -0.511 +J0C H7 H7 H H 0 8.459 -0.099 1.882 +J0C H8 H8 H H 0 -1.607 1.877 2.485 +J0C H9 H9 H H 0 0.881 -0.726 -1.998 +J0C H10 H10 H H 0 1.280 -1.196 -0.541 +J0C H11 H11 H H 0 5.096 -1.699 0.363 +J0C H12 H12 H H 0 4.504 -0.512 1.218 +J0C H13 H13 H H 0 -7.782 -0.160 -0.049 +J0C H14 H14 H H 0 -7.391 -0.195 -1.520 +J0C H15 H15 H H 0 -6.152 1.329 0.999 +J0C H16 H16 H H 0 -0.695 0.328 -1.168 +J0C H20 H20 H H 0 -3.997 2.336 2.439 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J0C C10 C(C[5a]C[5a,6a]C[5a])(NCH)(H)2 +J0C C13 C(C[3]N[3]2C)(CHHN)(H)2 +J0C C17 C(C[3]N[3]2C)(CCHH)(H)2 +J0C C20 C(CC)(H) +J0C C21 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<3>} +J0C C2 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(O){1|C<3>,1|C<4>,3|N<3>} +J0C C4 C[6a](N[6a]C[5a,6a]H)(N[6a]C[6a])(NHH){1|C<3>,1|N<3>,1|O<1>} +J0C C7 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>} +J0C C8 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]O){1|C<3>,3|H<1>} +J0C C9 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHHN){1|H<1>,1|N<2>,1|N<3>,1|O<1>} +J0C C12 C(CC[3]HH)(NCH)(H)2 +J0C C14 C[3](N[3]N[3])2(CCHH)2 +J0C C18 C(CC[3]HH)(CC)(H)2 +J0C C19 C(CCHH)(CH) +J0C N3 N[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]N){1|H<1>,2|C<3>} +J0C N5 N(C[6a]N[6a]2)(H)2 +J0C N6 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N)(H){1|H<1>,3|C<3>} +J0C N11 N(CC[5a]HH)(CCHH)(H) +J0C N15 N[3](C[3]N[3]CC)(N[3]C[3]) +J0C N16 N[3](C[3]N[3]CC)(N[3]C[3]) +J0C N22 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>} +J0C O1 O(C[6a]C[5a,6a]N[6a]) +J0C H1 H(CC[5a]HN) +J0C H2 H(CC[5a]HN) +J0C H3 H(CC[3]CH) +J0C H4 H(CC[3]CH) +J0C H5 H(CC[3]CH) +J0C H6 H(CC[3]CH) +J0C H7 H(CC) +J0C H8 H(C[5a]C[5a]N[5a]) +J0C H9 H(CCHN) +J0C H10 H(CCHN) +J0C H11 H(CCCH) +J0C H12 H(CCCH) +J0C H13 H(NC[6a]H) +J0C H14 H(NC[6a]H) +J0C H15 H(N[6a]C[5a,6a]C[6a]) +J0C H16 H(NCC) +J0C H20 H(N[5a]C[5a,6a]C[5a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -J0C C4 N5 SINGLE n 1.333 0.0100 1.333 0.0100 -J0C C17 C18 SINGLE n 1.526 0.0111 1.526 0.0111 -J0C C18 C19 SINGLE n 1.477 0.0200 1.477 0.0200 -J0C C4 N3 DOUBLE y 1.328 0.0100 1.328 0.0100 -J0C C2 N3 SINGLE y 1.367 0.0200 1.367 0.0200 -J0C C17 C14 SINGLE n 1.509 0.0113 1.509 0.0113 -J0C C4 N6 SINGLE y 1.362 0.0100 1.362 0.0100 -J0C C2 O1 DOUBLE n 1.239 0.0136 1.239 0.0136 -J0C C2 C8 SINGLE y 1.409 0.0200 1.409 0.0200 -J0C C20 C19 TRIPLE n 1.180 0.0167 1.180 0.0167 -J0C N15 N16 DOUBLE n 1.352 0.0200 1.352 0.0200 -J0C C14 N15 SINGLE n 1.521 0.0200 1.521 0.0200 -J0C C14 N16 SINGLE n 1.521 0.0200 1.521 0.0200 -J0C C13 C14 SINGLE n 1.509 0.0113 1.509 0.0113 -J0C C7 N6 SINGLE y 1.361 0.0200 1.361 0.0200 -J0C C7 C8 DOUBLE y 1.385 0.0100 1.385 0.0100 -J0C C8 C9 SINGLE y 1.439 0.0113 1.439 0.0113 -J0C C7 N22 SINGLE y 1.375 0.0109 1.375 0.0109 -J0C C12 N11 SINGLE n 1.466 0.0145 1.466 0.0145 -J0C C10 N11 SINGLE n 1.463 0.0131 1.463 0.0131 -J0C C13 C12 SINGLE n 1.518 0.0116 1.518 0.0116 -J0C C10 C9 SINGLE n 1.492 0.0100 1.492 0.0100 -J0C C21 C9 DOUBLE y 1.366 0.0100 1.366 0.0100 -J0C C21 N22 SINGLE y 1.363 0.0141 1.363 0.0141 -J0C C10 H1 SINGLE n 1.089 0.0100 0.979 0.0148 -J0C C10 H2 SINGLE n 1.089 0.0100 0.979 0.0148 -J0C C13 H3 SINGLE n 1.089 0.0100 0.980 0.0160 -J0C C13 H4 SINGLE n 1.089 0.0100 0.980 0.0160 -J0C C17 H5 SINGLE n 1.089 0.0100 0.980 0.0160 -J0C C17 H6 SINGLE n 1.089 0.0100 0.980 0.0160 -J0C C20 H7 SINGLE n 1.048 0.0100 0.950 0.0200 -J0C C21 H8 SINGLE n 1.082 0.0130 0.945 0.0191 -J0C C12 H9 SINGLE n 1.089 0.0100 0.980 0.0143 -J0C C12 H10 SINGLE n 1.089 0.0100 0.980 0.0143 -J0C C18 H11 SINGLE n 1.089 0.0100 0.983 0.0183 -J0C C18 H12 SINGLE n 1.089 0.0100 0.983 0.0183 -J0C N5 H13 SINGLE n 1.016 0.0100 0.877 0.0200 -J0C N5 H14 SINGLE n 1.016 0.0100 0.877 0.0200 -J0C N6 H15 SINGLE n 1.016 0.0100 0.885 0.0200 -J0C N11 H16 SINGLE n 1.036 0.0160 0.890 0.0200 -J0C N22 H20 SINGLE n 1.016 0.0100 0.880 0.0200 +J0C C4 N5 SINGLE n 1.334 0.0100 1.334 0.0100 +J0C C17 C18 SINGLE n 1.527 0.0200 1.527 0.0200 +J0C C18 C19 SINGLE n 1.466 0.0111 1.466 0.0111 +J0C C4 N3 DOUBLE y 1.325 0.0100 1.325 0.0100 +J0C C2 N3 SINGLE y 1.361 0.0138 1.361 0.0138 +J0C C17 C14 SINGLE n 1.510 0.0118 1.510 0.0118 +J0C C4 N6 SINGLE y 1.358 0.0100 1.358 0.0100 +J0C C2 O1 DOUBLE n 1.217 0.0176 1.217 0.0176 +J0C C2 C8 SINGLE y 1.426 0.0100 1.426 0.0100 +J0C C20 C19 TRIPLE n 1.178 0.0132 1.178 0.0132 +J0C N15 N16 DOUBLE n 1.225 0.0200 1.225 0.0200 +J0C C14 N15 SINGLE n 1.553 0.0200 1.553 0.0200 +J0C C14 N16 SINGLE n 1.553 0.0200 1.553 0.0200 +J0C C13 C14 SINGLE n 1.510 0.0118 1.510 0.0118 +J0C C7 N6 SINGLE y 1.376 0.0131 1.376 0.0131 +J0C C7 C8 DOUBLE y 1.427 0.0200 1.427 0.0200 +J0C C8 C9 SINGLE y 1.442 0.0100 1.442 0.0100 +J0C C7 N22 SINGLE y 1.373 0.0107 1.373 0.0107 +J0C C12 N11 SINGLE n 1.466 0.0163 1.466 0.0163 +J0C C10 N11 SINGLE n 1.466 0.0141 1.466 0.0141 +J0C C13 C12 SINGLE n 1.510 0.0200 1.510 0.0200 +J0C C10 C9 SINGLE n 1.490 0.0100 1.490 0.0100 +J0C C21 C9 DOUBLE y 1.364 0.0100 1.364 0.0100 +J0C C21 N22 SINGLE y 1.373 0.0100 1.373 0.0100 +J0C C10 H1 SINGLE n 1.092 0.0100 0.973 0.0100 +J0C C10 H2 SINGLE n 1.092 0.0100 0.973 0.0100 +J0C C13 H3 SINGLE n 1.092 0.0100 0.981 0.0162 +J0C C13 H4 SINGLE n 1.092 0.0100 0.981 0.0162 +J0C C17 H5 SINGLE n 1.092 0.0100 0.981 0.0162 +J0C C17 H6 SINGLE n 1.092 0.0100 0.981 0.0162 +J0C C20 H7 SINGLE n 1.044 0.0220 0.953 0.0200 +J0C C21 H8 SINGLE n 1.085 0.0150 0.944 0.0195 +J0C C12 H9 SINGLE n 1.092 0.0100 0.979 0.0178 +J0C C12 H10 SINGLE n 1.092 0.0100 0.979 0.0178 +J0C C18 H11 SINGLE n 1.092 0.0100 0.979 0.0200 +J0C C18 H12 SINGLE n 1.092 0.0100 0.979 0.0200 +J0C N5 H13 SINGLE n 1.013 0.0120 0.877 0.0200 +J0C N5 H14 SINGLE n 1.013 0.0120 0.877 0.0200 +J0C N6 H15 SINGLE n 1.013 0.0120 0.889 0.0200 +J0C N11 H16 SINGLE n 1.018 0.0520 0.885 0.0200 +J0C N22 H20 SINGLE n 1.013 0.0120 0.884 0.0200 loop_ _chem_comp_angle.comp_id @@ -118,77 +163,77 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -J0C N11 C10 C9 112.622 2.07 -J0C N11 C10 H1 109.332 1.50 -J0C N11 C10 H2 109.332 1.50 -J0C C9 C10 H1 108.919 1.50 -J0C C9 C10 H2 108.919 1.50 -J0C H1 C10 H2 107.966 1.50 -J0C C14 C13 C12 112.541 2.49 -J0C C14 C13 H3 109.257 1.50 -J0C C14 C13 H4 109.257 1.50 -J0C C12 C13 H3 108.869 1.50 -J0C C12 C13 H4 108.869 1.50 -J0C H3 C13 H4 107.717 1.63 -J0C C18 C17 C14 112.541 2.49 -J0C C18 C17 H5 108.910 1.50 -J0C C18 C17 H6 108.910 1.50 -J0C C14 C17 H5 109.257 1.50 -J0C C14 C17 H6 109.257 1.50 -J0C H5 C17 H6 107.717 1.63 -J0C C19 C20 H7 179.884 1.50 -J0C C9 C21 N22 109.704 1.50 -J0C C9 C21 H8 125.460 1.50 -J0C N22 C21 H8 124.837 1.50 -J0C N3 C2 O1 116.532 1.50 -J0C N3 C2 C8 120.485 1.78 -J0C O1 C2 C8 122.983 1.50 -J0C N5 C4 N3 120.346 1.50 -J0C N5 C4 N6 118.467 1.50 -J0C N3 C4 N6 121.187 1.50 -J0C N6 C7 C8 120.182 1.50 -J0C N6 C7 N22 131.958 1.50 -J0C C8 C7 N22 107.860 1.50 -J0C C2 C8 C7 119.994 2.10 -J0C C2 C8 C9 132.528 2.28 -J0C C7 C8 C9 107.478 1.50 -J0C C8 C9 C10 125.685 2.61 -J0C C8 C9 C21 106.510 1.50 -J0C C10 C9 C21 127.805 2.55 -J0C N11 C12 C13 111.156 1.96 -J0C N11 C12 H9 109.402 1.50 -J0C N11 C12 H10 109.402 1.50 -J0C C13 C12 H9 108.964 1.50 -J0C C13 C12 H10 108.964 1.50 -J0C H9 C12 H10 107.873 1.50 -J0C C17 C14 N15 109.471 3.00 -J0C C17 C14 N16 109.471 3.00 -J0C C17 C14 C13 114.509 1.76 -J0C N15 C14 N16 109.471 3.00 -J0C N15 C14 C13 109.471 3.00 -J0C N16 C14 C13 109.471 3.00 -J0C C17 C18 C19 112.496 2.19 -J0C C17 C18 H11 109.556 1.50 -J0C C17 C18 H12 109.556 1.50 -J0C C19 C18 H11 109.115 1.50 -J0C C19 C18 H12 109.115 1.50 -J0C H11 C18 H12 107.947 1.50 -J0C C18 C19 C20 177.449 1.50 -J0C C4 N3 C2 118.560 1.50 -J0C C4 N5 H13 119.700 2.06 -J0C C4 N5 H14 119.700 2.06 -J0C H13 N5 H14 120.601 1.96 -J0C C4 N6 C7 119.592 1.50 -J0C C4 N6 H15 119.972 1.95 -J0C C7 N6 H15 120.436 1.50 -J0C C12 N11 C10 112.950 1.50 -J0C C12 N11 H16 108.280 3.00 -J0C C10 N11 H16 109.185 3.00 -J0C N16 N15 C14 120.000 3.00 -J0C N15 N16 C14 120.000 3.00 -J0C C7 N22 C21 108.448 1.50 -J0C C7 N22 H20 126.050 1.82 -J0C C21 N22 H20 125.502 1.67 +J0C N11 C10 C9 111.916 3.00 +J0C N11 C10 H1 109.441 1.50 +J0C N11 C10 H2 109.441 1.50 +J0C C9 C10 H1 109.144 1.50 +J0C C9 C10 H2 109.144 1.50 +J0C H1 C10 H2 107.914 1.50 +J0C C14 C13 C12 112.591 3.00 +J0C C14 C13 H3 109.219 1.50 +J0C C14 C13 H4 109.219 1.50 +J0C C12 C13 H3 108.978 1.50 +J0C C12 C13 H4 108.978 1.50 +J0C H3 C13 H4 107.876 1.50 +J0C C18 C17 C14 112.591 3.00 +J0C C18 C17 H5 108.877 1.50 +J0C C18 C17 H6 108.877 1.50 +J0C C14 C17 H5 109.219 1.50 +J0C C14 C17 H6 109.219 1.50 +J0C H5 C17 H6 107.876 1.50 +J0C C19 C20 H7 180.000 3.00 +J0C C9 C21 N22 109.626 1.50 +J0C C9 C21 H8 125.199 1.50 +J0C N22 C21 H8 125.175 1.50 +J0C N3 C2 O1 116.418 1.98 +J0C N3 C2 C8 120.526 2.96 +J0C O1 C2 C8 123.056 2.78 +J0C N5 C4 N3 120.622 1.50 +J0C N5 C4 N6 118.425 1.50 +J0C N3 C4 N6 120.953 1.50 +J0C N6 C7 C8 121.002 3.00 +J0C N6 C7 N22 131.095 1.50 +J0C C8 C7 N22 107.903 1.50 +J0C C2 C8 C7 119.741 3.00 +J0C C2 C8 C9 132.785 3.00 +J0C C7 C8 C9 107.474 1.50 +J0C C8 C9 C10 126.475 1.50 +J0C C8 C9 C21 106.573 1.50 +J0C C10 C9 C21 126.954 1.50 +J0C N11 C12 C13 111.397 3.00 +J0C N11 C12 H9 109.328 1.50 +J0C N11 C12 H10 109.328 1.50 +J0C C13 C12 H9 109.180 1.50 +J0C C13 C12 H10 109.180 1.50 +J0C H9 C12 H10 108.003 1.50 +J0C C17 C14 N15 117.260 3.00 +J0C C17 C14 N16 117.260 3.00 +J0C C17 C14 C13 114.336 3.00 +J0C N15 C14 N16 48.607 1.50 +J0C N15 C14 C13 117.260 3.00 +J0C N16 C14 C13 117.260 3.00 +J0C C17 C18 C19 112.407 3.00 +J0C C17 C18 H11 109.504 1.51 +J0C C17 C18 H12 109.504 1.51 +J0C C19 C18 H11 109.201 1.50 +J0C C19 C18 H12 109.201 1.50 +J0C H11 C18 H12 107.784 3.00 +J0C C18 C19 C20 180.000 3.00 +J0C C4 N3 C2 118.389 1.90 +J0C C4 N5 H13 119.773 3.00 +J0C C4 N5 H14 119.773 3.00 +J0C H13 N5 H14 120.454 3.00 +J0C C4 N6 C7 119.389 1.50 +J0C C4 N6 H15 119.720 3.00 +J0C C7 N6 H15 120.891 1.50 +J0C C12 N11 C10 112.626 3.00 +J0C C12 N11 H16 108.653 3.00 +J0C C10 N11 H16 108.338 3.00 +J0C N16 N15 C14 65.697 1.50 +J0C N15 N16 C14 65.697 1.50 +J0C C7 N22 C21 108.424 1.50 +J0C C7 N22 H20 125.619 3.00 +J0C C21 N22 H20 125.957 1.50 loop_ _chem_comp_tor.comp_id @@ -200,28 +245,25 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -J0C sp3_sp3_38 C9 C10 N11 C12 -60.000 10.0 3 -J0C sp2_sp3_11 C21 C9 C10 N11 90.000 10.0 6 -J0C sp3_sp3_34 H9 C12 N11 H16 180.000 10.0 3 -J0C const_sp2_sp2_1 N22 C21 C9 C8 0.000 5.0 2 -J0C sp3_sp3_24 C12 C13 C14 C17 60.000 10.0 3 -J0C sp3_sp3_12 C20 C19 C18 H12 60.000 10.0 3 -J0C sp3_sp3_46 H9 C12 C13 C14 60.000 10.0 3 -J0C sp3_sp3_27 H3 C13 C14 C17 -60.000 10.0 3 -J0C sp3_sp3_21 C13 C14 C17 H6 180.000 10.0 3 -J0C sp3_sp3_3 C14 C17 C18 H12 60.000 10.0 3 -J0C sp2_sp3_6 N15 N16 C14 C17 -120.000 10.0 6 -J0C const_36 H8 C21 N22 H20 0.000 10.0 2 -J0C const_sp2_sp2_4 H8 C21 C9 C10 0.000 5.0 2 -J0C const_20 N5 C4 N3 C2 180.000 10.0 2 -J0C other_tor_1 C18 C19 C20 H7 180.000 10.0 1 -J0C const_22 N3 C4 N6 H15 180.000 10.0 2 -J0C sp3_sp3_1 C14 C17 C18 C19 180.000 10.0 3 -J0C const_25 C8 C7 N6 C4 0.000 10.0 2 -J0C const_27 N22 C7 N6 C4 180.000 10.0 2 -J0C const_17 C8 C2 N3 C4 0.000 10.0 2 -J0C const_11 N22 C7 C8 C2 180.000 10.0 2 -J0C const_10 N6 C7 C8 C9 180.000 10.0 2 +J0C sp3_sp3_1 C9 C10 N11 C12 -60.000 10.0 3 +J0C sp2_sp3_1 C21 C9 C10 N11 90.000 20.0 6 +J0C sp3_sp3_2 C13 C12 N11 C10 180.000 10.0 3 +J0C const_0 N22 C21 C9 C8 0.000 0.0 1 +J0C sp3_sp3_3 C12 C13 C14 C17 60.000 10.0 3 +J0C sp3_sp3_4 H9 C12 C13 C14 60.000 10.0 3 +J0C sp3_sp3_5 C12 C13 C14 C17 60.000 10.0 3 +J0C sp3_sp3_6 C13 C14 C17 C18 -60.000 10.0 3 +J0C sp3_sp3_7 C14 C17 C18 H12 60.000 10.0 3 +J0C const_1 H8 C21 N22 H20 0.000 0.0 1 +J0C const_2 H8 C21 C9 C10 0.000 0.0 1 +J0C const_3 N5 C4 N3 C2 180.000 0.0 1 +J0C const_4 N3 C4 N6 H15 180.000 0.0 1 +J0C sp3_sp3_8 C14 C17 C18 C19 180.000 10.0 3 +J0C const_5 C8 C7 N6 C4 0.000 0.0 1 +J0C const_6 N22 C7 N6 C4 180.000 0.0 1 +J0C const_7 C8 C2 N3 C4 0.000 0.0 1 +J0C const_8 N22 C7 C8 C2 180.000 0.0 1 +J0C const_9 N6 C7 C8 C9 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -239,25 +281,51 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -J0C plan-1 C10 0.020 -J0C plan-1 C2 0.020 -J0C plan-1 C21 0.020 -J0C plan-1 C4 0.020 -J0C plan-1 C7 0.020 -J0C plan-1 C8 0.020 -J0C plan-1 C9 0.020 +J0C plan-1 C2 0.020 +J0C plan-1 C4 0.020 +J0C plan-1 C7 0.020 +J0C plan-1 C8 0.020 +J0C plan-1 C9 0.020 J0C plan-1 H15 0.020 -J0C plan-1 H20 0.020 -J0C plan-1 H8 0.020 J0C plan-1 N22 0.020 -J0C plan-1 N3 0.020 -J0C plan-1 N5 0.020 -J0C plan-1 N6 0.020 -J0C plan-1 O1 0.020 -J0C plan-2 C4 0.020 -J0C plan-2 H13 0.020 -J0C plan-2 H14 0.020 -J0C plan-2 N5 0.020 +J0C plan-1 N3 0.020 +J0C plan-1 N5 0.020 +J0C plan-1 N6 0.020 +J0C plan-1 O1 0.020 +J0C plan-2 C10 0.020 +J0C plan-2 C2 0.020 +J0C plan-2 C21 0.020 +J0C plan-2 C7 0.020 +J0C plan-2 C8 0.020 +J0C plan-2 C9 0.020 +J0C plan-2 H20 0.020 +J0C plan-2 H8 0.020 +J0C plan-2 N22 0.020 +J0C plan-2 N6 0.020 +J0C plan-3 C4 0.020 +J0C plan-3 H13 0.020 +J0C plan-3 H14 0.020 +J0C plan-3 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +J0C ring-1 C14 NO +J0C ring-1 N15 NO +J0C ring-1 N16 NO +J0C ring-2 C2 YES +J0C ring-2 C4 YES +J0C ring-2 C7 YES +J0C ring-2 C8 YES +J0C ring-2 N3 YES +J0C ring-2 N6 YES +J0C ring-3 C21 YES +J0C ring-3 C7 YES +J0C ring-3 C8 YES +J0C ring-3 C9 YES +J0C ring-3 N22 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -265,19 +333,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -J0C InChI InChI 1.03 InChI=1S/C14H17N7O/c1-2-3-4-14(20-21-14)5-6-16-7-9-8-17-11-10(9)12(22)19-13(15)18-11/h1,8,16H,3-7H2,(H4,15,17,18,19,22) -J0C InChIKey InChI 1.03 XAJHFEIBEFHTRZ-UHFFFAOYSA-N -J0C SMILES_CANONICAL CACTVS 3.385 NC1=NC(=O)c2c(CNCCC3(CCC#C)N=N3)c[nH]c2N1 -J0C SMILES CACTVS 3.385 NC1=NC(=O)c2c(CNCCC3(CCC#C)N=N3)c[nH]c2N1 -J0C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C#CCCC1(N=N1)CCNCc2c[nH]c3c2C(=O)N=C(N3)N -J0C SMILES "OpenEye OEToolkits" 2.0.7 C#CCCC1(N=N1)CCNCc2c[nH]c3c2C(=O)N=C(N3)N +J0C InChI InChI 1.03 "InChI=1S/C14H17N7O/c1-2-3-4-14(20-21-14)5-6-16-7-9-8-17-11-10(9)12(22)19-13(15)18-11/h1,8,16H,3-7H2,(H4,15,17,18,19,22)" +J0C InChIKey InChI 1.03 XAJHFEIBEFHTRZ-UHFFFAOYSA-N +J0C SMILES_CANONICAL CACTVS 3.385 "NC1=NC(=O)c2c(CNCCC3(CCC#C)N=N3)c[nH]c2N1" +J0C SMILES CACTVS 3.385 "NC1=NC(=O)c2c(CNCCC3(CCC#C)N=N3)c[nH]c2N1" +J0C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C#CCCC1(N=N1)CCNCc2c[nH]c3c2C(=O)N=C(N3)N" +J0C SMILES "OpenEye OEToolkits" 2.0.7 "C#CCCC1(N=N1)CCNCc2c[nH]c3c2C(=O)N=C(N3)N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -J0C acedrg 243 "dictionary generator" -J0C acedrg_database 11 "data source" -J0C rdkit 2017.03.2 "Chemoinformatics tool" -J0C refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J0C acedrg 326 "dictionary generator" +J0C acedrg_database 12 "data source" +J0C rdkit 2023.03.3 "Chemoinformatics tool" +J0C servalcat 0.4.120 'optimization tool' diff --git a/j/J20.cif b/j/J20.cif index c0be07239..fd73a6d34 100644 --- a/j/J20.cif +++ b/j/J20.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,168 +7,242 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -J20 J20 1-[2-(4-hydroxyphenyl)ethynyl]-9,9-bis(4-methoxyphenyl)-7-oxidanyl-fluorene-2-carbaldehyde NON-POLYMER 67 41 . -# +J20 J20 "1-[2-(4-hydroxyphenyl)ethynyl]-9,9-bis(4-methoxyphenyl)-7-oxidanyl-fluorene-2-carbaldehyde" NON-POLYMER 67 41 . + data_comp_J20 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -J20 O41 O O 0 -26.081 4.856 22.928 -J20 C40 C C1 0 -25.655 5.405 23.919 -J20 C12 C CR6 0 -26.476 6.148 24.883 -J20 C13 C CR6 0 -26.499 5.795 26.263 -J20 C16 C CSP 0 -25.719 4.680 26.726 -J20 C17 C CSP 0 -25.128 3.713 27.114 -J20 C18 C CR6 0 -24.483 2.531 27.615 -J20 C19 C CR16 0 -25.083 1.758 28.611 -J20 C20 C CR16 0 -24.472 0.619 29.099 -J20 C21 C CR6 0 -23.231 0.223 28.593 -J20 O39 O OH1 0 -22.618 -0.908 29.073 -J20 C22 C CR16 0 -22.620 0.986 27.595 -J20 C23 C CR16 0 -23.244 2.123 27.117 -J20 C8 C CR56 0 -27.304 6.539 27.155 -J20 C7 C CR56 0 -28.067 7.613 26.666 -J20 C10 C CR16 0 -28.038 7.959 25.316 -J20 C11 C CR16 0 -27.247 7.226 24.443 -J20 C9 C CT 0 -27.517 6.368 28.674 -J20 C5 C CR56 0 -28.525 7.501 28.948 -J20 C6 C CR16 0 -29.102 7.879 30.154 -J20 C1 C CR6 0 -29.988 8.953 30.171 -J20 O37 O OH1 0 -30.574 9.329 31.355 -J20 C2 C CR16 0 -30.286 9.656 28.998 -J20 C3 C CR16 0 -29.701 9.286 27.798 -J20 C4 C CR56 0 -28.812 8.212 27.777 -J20 C14 C CR6 0 -28.237 5.064 29.102 -J20 C29 C CR16 0 -28.874 4.231 28.170 -J20 C30 C CR16 0 -29.538 3.076 28.561 -J20 C31 C CR6 0 -29.593 2.718 29.903 -J20 O34 O O2 0 -30.242 1.597 30.356 -J20 C38 C CH3 0 -30.130 0.380 29.619 -J20 C32 C CR16 0 -28.990 3.538 30.846 -J20 C33 C CR16 0 -28.332 4.695 30.450 -J20 C15 C CR6 0 -26.172 6.649 29.393 -J20 C24 C CR16 0 -25.355 5.619 29.880 -J20 C25 C CR16 0 -24.151 5.883 30.519 -J20 C26 C CR6 0 -23.709 7.192 30.667 -J20 O35 O O2 0 -22.532 7.511 31.296 -J20 C36 C CH3 0 -21.351 6.783 30.965 -J20 C27 C CR16 0 -24.494 8.230 30.186 -J20 C28 C CR16 0 -25.699 7.960 29.550 -J20 H1 H H 0 -24.723 5.353 24.088 -J20 H2 H H 0 -25.919 2.016 28.959 -J20 H3 H H 0 -24.890 0.109 29.772 -J20 H4 H H 0 -22.734 -1.146 29.892 -J20 H5 H H 0 -21.783 0.725 27.249 -J20 H6 H H 0 -22.823 2.631 26.445 -J20 H7 H H 0 -28.554 8.688 24.997 -J20 H8 H H 0 -27.232 7.465 23.537 -J20 H9 H H 0 -28.904 7.409 30.943 -J20 H10 H H 0 -30.131 9.275 32.091 -J20 H11 H H 0 -30.887 10.383 29.025 -J20 H12 H H 0 -29.897 9.756 27.001 -J20 H13 H H 0 -28.850 4.448 27.252 -J20 H14 H H 0 -29.947 2.531 27.909 -J20 H15 H H 0 -29.206 0.242 29.353 -J20 H16 H H 0 -30.691 0.431 28.828 -J20 H17 H H 0 -30.421 -0.361 30.175 -J20 H18 H H 0 -29.026 3.308 31.760 -J20 H19 H H 0 -27.921 5.237 31.111 -J20 H20 H H 0 -25.630 4.719 29.786 -J20 H21 H H 0 -23.629 5.169 30.845 -J20 H22 H H 0 -21.287 6.684 30.000 -J20 H23 H H 0 -21.386 5.906 31.380 -J20 H24 H H 0 -20.574 7.265 31.292 -J20 H25 H H 0 -24.206 9.122 30.286 -J20 H26 H H 0 -26.212 8.686 29.226 +J20 O41 O1 O O 0 -25.571 5.519 22.761 +J20 C40 C1 C C1 0 -25.667 5.289 23.949 +J20 C12 C2 C CR6 0 -26.482 6.063 24.917 +J20 C13 C3 C CR6 0 -26.532 5.725 26.297 +J20 C16 C4 C CSP 0 -25.783 4.588 26.744 +J20 C17 C5 C CSP 0 -25.163 3.624 27.081 +J20 C18 C6 C CR6 0 -24.419 2.465 27.487 +J20 C19 C7 C CR16 0 -24.915 1.604 28.463 +J20 C20 C8 C CR16 0 -24.205 0.489 28.857 +J20 C21 C9 C CR6 0 -22.970 0.209 28.275 +J20 O39 O2 O OH1 0 -22.221 -0.883 28.625 +J20 C22 C10 C CR16 0 -22.464 1.061 27.298 +J20 C23 C11 C CR16 0 -23.184 2.173 26.913 +J20 C8 C12 C CR56 0 -27.326 6.488 27.185 +J20 C7 C13 C CR56 0 -28.050 7.580 26.684 +J20 C10 C14 C CR16 0 -27.997 7.913 25.335 +J20 C11 C15 C CR16 0 -27.221 7.159 24.475 +J20 C9 C16 C CT 0 -27.566 6.347 28.708 +J20 C5 C17 C CR56 0 -28.556 7.509 28.956 +J20 C6 C18 C CR16 0 -29.140 7.929 30.136 +J20 C1 C19 C CR6 0 -29.996 9.028 30.125 +J20 O37 O3 O OH1 0 -30.620 9.482 31.262 +J20 C2 C20 C CR16 0 -30.248 9.713 28.942 +J20 C3 C21 C CR16 0 -29.652 9.308 27.763 +J20 C4 C22 C CR56 0 -28.795 8.213 27.775 +J20 C14 C23 C CR6 0 -28.289 5.046 29.150 +J20 C29 C24 C CR16 0 -28.921 4.195 28.238 +J20 C30 C25 C CR16 0 -29.577 3.041 28.632 +J20 C31 C26 C CR6 0 -29.648 2.699 29.979 +J20 O34 O4 O O 0 -30.245 1.614 30.582 +J20 C38 C27 C CH3 0 -30.927 0.610 29.822 +J20 C32 C28 C CR16 0 -29.047 3.532 30.905 +J20 C33 C29 C CR16 0 -28.396 4.682 30.496 +J20 C15 C30 C CR6 0 -26.188 6.635 29.364 +J20 C24 C31 C CR16 0 -25.346 5.625 29.842 +J20 C25 C32 C CR16 0 -24.112 5.891 30.410 +J20 C26 C33 C CR6 0 -23.653 7.201 30.509 +J20 O35 O5 O O 0 -22.473 7.684 31.030 +J20 C36 C34 C CH3 0 -21.482 6.813 31.585 +J20 C27 C35 C CR16 0 -24.456 8.219 30.030 +J20 C28 C36 C CR16 0 -25.686 7.938 29.462 +J20 H1 H1 H H 0 -25.172 4.551 24.270 +J20 H2 H2 H H 0 -25.749 1.785 28.863 +J20 H3 H3 H H 0 -24.555 -0.084 29.519 +J20 H4 H4 H H 0 -22.588 -1.369 29.233 +J20 H5 H5 H H 0 -21.629 0.877 26.900 +J20 H6 H6 H H 0 -22.832 2.744 26.251 +J20 H7 H7 H H 0 -28.488 8.652 25.009 +J20 H8 H8 H H 0 -27.196 7.399 23.566 +J20 H9 H9 H H 0 -28.970 7.466 30.938 +J20 H10 H10 H H 0 -30.403 8.996 31.937 +J20 H11 H11 H H 0 -30.827 10.455 28.945 +J20 H12 H12 H H 0 -29.822 9.766 26.973 +J20 H13 H13 H H 0 -28.890 4.398 27.316 +J20 H14 H14 H H 0 -29.976 2.494 27.978 +J20 H15 H15 H H 0 -31.660 1.017 29.331 +J20 H16 H16 H H 0 -31.276 -0.067 30.423 +J20 H17 H17 H H 0 -30.307 0.199 29.198 +J20 H18 H18 H H 0 -29.085 3.317 31.822 +J20 H19 H19 H H 0 -27.992 5.233 31.152 +J20 H20 H20 H H 0 -25.627 4.725 29.785 +J20 H21 H21 H H 0 -23.588 5.176 30.727 +J20 H22 H22 H H 0 -21.863 6.321 32.330 +J20 H23 H23 H H 0 -20.728 7.340 31.897 +J20 H24 H24 H H 0 -21.181 6.189 30.904 +J20 H25 H25 H H 0 -24.162 9.112 30.088 +J20 H26 H26 H H 0 -26.208 8.660 29.145 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J20 O41 O(CC[6a]H) +J20 C40 C(C[6a]C[6a]2)(H)(O) +J20 C12 C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]H)(CHO){1|C<3>,1|C<4>,1|H<1>} +J20 C13 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(CC){1|H<1>,5|C<3>} +J20 C16 C(C[6a]C[5,6a]C[6a])(CC[6a]) +J20 C17 C(C[6a]C[6a]2)(CC[6a]) +J20 C18 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +J20 C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +J20 C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +J20 C21 C[6a](C[6a]C[6a]H)2(OH){1|C<3>,2|H<1>} +J20 O39 O(C[6a]C[6a]2)(H) +J20 C22 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +J20 C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +J20 C8 C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6a]2)(C[6a]C[6a]C){1|H<1>,8|C<3>} +J20 C7 C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|C<2>,2|H<1>,5|C<3>} +J20 C10 C[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a]H)(H){1|C<4>,4|C<3>} +J20 C11 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(H){1|C<2>,2|C<3>} +J20 C9 C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)2{1|C<2>,5|H<1>,8|C<3>} +J20 C5 C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6a]2)(C[6a]C[6a]H){1|H<1>,1|O<2>,7|C<3>} +J20 C6 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]O)(H){1|H<1>,5|C<3>} +J20 C1 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(OH){1|C<3>,1|C<4>,1|H<1>} +J20 O37 O(C[6a]C[6a]2)(H) +J20 C2 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +J20 C3 C[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|O<2>,3|C<3>} +J20 C4 C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){3|H<1>,5|C<3>} +J20 C14 C[6a](C[5]C[5,6a]2C[6a])(C[6a]C[6a]H)2{2|H<1>,7|C<3>} +J20 C29 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,4|C<3>} +J20 C30 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +J20 C31 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +J20 O34 O(C[6a]C[6a]2)(CH3) +J20 C38 C(OC[6a])(H)3 +J20 C32 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +J20 C33 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,4|C<3>} +J20 C15 C[6a](C[5]C[5,6a]2C[6a])(C[6a]C[6a]H)2{2|H<1>,7|C<3>} +J20 C24 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,4|C<3>} +J20 C25 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +J20 C26 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +J20 O35 O(C[6a]C[6a]2)(CH3) +J20 C36 C(OC[6a])(H)3 +J20 C27 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +J20 C28 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,4|C<3>} +J20 H1 H(CC[6a]O) +J20 H2 H(C[6a]C[6a]2) +J20 H3 H(C[6a]C[6a]2) +J20 H4 H(OC[6a]) +J20 H5 H(C[6a]C[6a]2) +J20 H6 H(C[6a]C[6a]2) +J20 H7 H(C[6a]C[5,6a]C[6a]) +J20 H8 H(C[6a]C[6a]2) +J20 H9 H(C[6a]C[5,6a]C[6a]) +J20 H10 H(OC[6a]) +J20 H11 H(C[6a]C[6a]2) +J20 H12 H(C[6a]C[5,6a]C[6a]) +J20 H13 H(C[6a]C[6a]2) +J20 H14 H(C[6a]C[6a]2) +J20 H15 H(CHHO) +J20 H16 H(CHHO) +J20 H17 H(CHHO) +J20 H18 H(C[6a]C[6a]2) +J20 H19 H(C[6a]C[6a]2) +J20 H20 H(C[6a]C[6a]2) +J20 H21 H(C[6a]C[6a]2) +J20 H22 H(CHHO) +J20 H23 H(CHHO) +J20 H24 H(CHHO) +J20 H25 H(C[6a]C[6a]2) +J20 H26 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -J20 O41 C40 DOUBLE n 1.210 0.0148 1.210 0.0148 -J20 C40 C12 SINGLE n 1.465 0.0165 1.465 0.0165 -J20 C12 C11 DOUBLE y 1.394 0.0127 1.394 0.0127 -J20 C10 C11 SINGLE y 1.384 0.0101 1.384 0.0101 -J20 C12 C13 SINGLE y 1.409 0.0175 1.409 0.0175 -J20 C7 C10 DOUBLE y 1.390 0.0100 1.390 0.0100 -J20 C13 C16 SINGLE n 1.436 0.0100 1.436 0.0100 -J20 C13 C8 DOUBLE y 1.392 0.0170 1.392 0.0170 -J20 C8 C7 SINGLE y 1.400 0.0100 1.400 0.0100 -J20 C7 C4 SINGLE n 1.467 0.0100 1.467 0.0100 -J20 C16 C17 TRIPLE n 1.198 0.0100 1.198 0.0100 -J20 C22 C23 DOUBLE y 1.379 0.0100 1.379 0.0100 -J20 C18 C23 SINGLE y 1.393 0.0100 1.393 0.0100 -J20 C8 C9 SINGLE n 1.537 0.0100 1.537 0.0100 -J20 C17 C18 SINGLE n 1.437 0.0100 1.437 0.0100 -J20 C21 C22 SINGLE y 1.390 0.0138 1.390 0.0138 -J20 C3 C4 DOUBLE y 1.390 0.0100 1.390 0.0100 -J20 C2 C3 SINGLE y 1.383 0.0100 1.383 0.0100 -J20 C5 C4 SINGLE y 1.397 0.0100 1.397 0.0100 -J20 C18 C19 DOUBLE y 1.393 0.0100 1.393 0.0100 -J20 C29 C30 DOUBLE y 1.385 0.0100 1.385 0.0100 -J20 C14 C29 SINGLE y 1.393 0.0100 1.393 0.0100 -J20 C30 C31 SINGLE y 1.386 0.0109 1.386 0.0109 -J20 C21 O39 SINGLE n 1.374 0.0155 1.374 0.0155 -J20 C20 C21 DOUBLE y 1.390 0.0138 1.390 0.0138 -J20 C1 C2 DOUBLE y 1.397 0.0100 1.397 0.0100 -J20 C9 C5 SINGLE n 1.538 0.0100 1.538 0.0100 -J20 C9 C14 SINGLE n 1.537 0.0100 1.537 0.0100 -J20 C9 C15 SINGLE n 1.537 0.0100 1.537 0.0100 -J20 C5 C6 DOUBLE y 1.384 0.0100 1.384 0.0100 -J20 C19 C20 SINGLE y 1.379 0.0100 1.379 0.0100 -J20 C14 C33 DOUBLE y 1.393 0.0100 1.393 0.0100 -J20 C15 C28 SINGLE y 1.393 0.0100 1.393 0.0100 -J20 C15 C24 DOUBLE y 1.393 0.0100 1.393 0.0100 -J20 O34 C38 SINGLE n 1.424 0.0117 1.424 0.0117 -J20 C27 C28 DOUBLE y 1.385 0.0100 1.385 0.0100 -J20 C31 O34 SINGLE n 1.369 0.0100 1.369 0.0100 -J20 C31 C32 DOUBLE y 1.386 0.0109 1.386 0.0109 -J20 C24 C25 SINGLE y 1.385 0.0100 1.385 0.0100 -J20 C6 C1 SINGLE y 1.389 0.0100 1.389 0.0100 -J20 C1 O37 SINGLE n 1.374 0.0155 1.374 0.0155 -J20 C26 C27 SINGLE y 1.386 0.0109 1.386 0.0109 -J20 C32 C33 SINGLE y 1.385 0.0100 1.385 0.0100 -J20 C25 C26 DOUBLE y 1.386 0.0109 1.386 0.0109 -J20 C26 O35 SINGLE n 1.369 0.0100 1.369 0.0100 -J20 O35 C36 SINGLE n 1.424 0.0117 1.424 0.0117 -J20 C40 H1 SINGLE n 1.082 0.0130 0.949 0.0200 -J20 C19 H2 SINGLE n 1.082 0.0130 0.942 0.0184 -J20 C20 H3 SINGLE n 1.082 0.0130 0.942 0.0129 -J20 O39 H4 SINGLE n 0.966 0.0059 0.861 0.0200 -J20 C22 H5 SINGLE n 1.082 0.0130 0.942 0.0129 -J20 C23 H6 SINGLE n 1.082 0.0130 0.942 0.0184 -J20 C10 H7 SINGLE n 1.082 0.0130 0.949 0.0200 -J20 C11 H8 SINGLE n 1.082 0.0130 0.937 0.0105 -J20 C6 H9 SINGLE n 1.082 0.0130 0.940 0.0118 -J20 O37 H10 SINGLE n 0.966 0.0059 0.861 0.0200 -J20 C2 H11 SINGLE n 1.082 0.0130 0.943 0.0200 -J20 C3 H12 SINGLE n 1.082 0.0130 0.946 0.0198 -J20 C29 H13 SINGLE n 1.082 0.0130 0.948 0.0200 -J20 C30 H14 SINGLE n 1.082 0.0130 0.943 0.0169 -J20 C38 H15 SINGLE n 1.089 0.0100 0.971 0.0157 -J20 C38 H16 SINGLE n 1.089 0.0100 0.971 0.0157 -J20 C38 H17 SINGLE n 1.089 0.0100 0.971 0.0157 -J20 C32 H18 SINGLE n 1.082 0.0130 0.943 0.0169 -J20 C33 H19 SINGLE n 1.082 0.0130 0.948 0.0200 -J20 C24 H20 SINGLE n 1.082 0.0130 0.948 0.0200 -J20 C25 H21 SINGLE n 1.082 0.0130 0.943 0.0169 -J20 C36 H22 SINGLE n 1.089 0.0100 0.971 0.0157 -J20 C36 H23 SINGLE n 1.089 0.0100 0.971 0.0157 -J20 C36 H24 SINGLE n 1.089 0.0100 0.971 0.0157 -J20 C27 H25 SINGLE n 1.082 0.0130 0.943 0.0169 -J20 C28 H26 SINGLE n 1.082 0.0130 0.948 0.0200 +J20 O41 C40 DOUBLE n 1.210 0.0167 1.210 0.0167 +J20 C40 C12 SINGLE n 1.466 0.0174 1.466 0.0174 +J20 C12 C11 DOUBLE y 1.392 0.0135 1.392 0.0135 +J20 C10 C11 SINGLE y 1.384 0.0100 1.384 0.0100 +J20 C12 C13 SINGLE y 1.411 0.0177 1.411 0.0177 +J20 C7 C10 DOUBLE y 1.390 0.0100 1.390 0.0100 +J20 C13 C16 SINGLE n 1.432 0.0100 1.432 0.0100 +J20 C13 C8 DOUBLE y 1.392 0.0200 1.392 0.0200 +J20 C8 C7 SINGLE y 1.400 0.0100 1.400 0.0100 +J20 C7 C4 SINGLE n 1.467 0.0105 1.467 0.0105 +J20 C16 C17 TRIPLE n 1.194 0.0100 1.194 0.0100 +J20 C22 C23 DOUBLE y 1.380 0.0100 1.380 0.0100 +J20 C18 C23 SINGLE y 1.393 0.0100 1.393 0.0100 +J20 C8 C9 SINGLE n 1.537 0.0100 1.537 0.0100 +J20 C17 C18 SINGLE n 1.436 0.0111 1.436 0.0111 +J20 C21 C22 SINGLE y 1.391 0.0100 1.391 0.0100 +J20 C3 C4 DOUBLE y 1.390 0.0100 1.390 0.0100 +J20 C2 C3 SINGLE y 1.383 0.0100 1.383 0.0100 +J20 C5 C4 SINGLE y 1.397 0.0100 1.397 0.0100 +J20 C18 C19 DOUBLE y 1.393 0.0100 1.393 0.0100 +J20 C29 C30 DOUBLE y 1.384 0.0100 1.384 0.0100 +J20 C14 C29 SINGLE y 1.393 0.0100 1.393 0.0100 +J20 C30 C31 SINGLE y 1.385 0.0121 1.385 0.0121 +J20 C21 O39 SINGLE n 1.365 0.0137 1.365 0.0137 +J20 C20 C21 DOUBLE y 1.391 0.0100 1.391 0.0100 +J20 C1 C2 DOUBLE y 1.392 0.0100 1.392 0.0100 +J20 C9 C5 SINGLE n 1.538 0.0100 1.538 0.0100 +J20 C9 C14 SINGLE n 1.535 0.0100 1.535 0.0100 +J20 C9 C15 SINGLE n 1.535 0.0100 1.535 0.0100 +J20 C5 C6 DOUBLE y 1.378 0.0100 1.378 0.0100 +J20 C19 C20 SINGLE y 1.380 0.0100 1.380 0.0100 +J20 C14 C33 DOUBLE y 1.393 0.0100 1.393 0.0100 +J20 C15 C28 SINGLE y 1.393 0.0100 1.393 0.0100 +J20 C15 C24 DOUBLE y 1.393 0.0100 1.393 0.0100 +J20 O34 C38 SINGLE n 1.424 0.0142 1.424 0.0142 +J20 C27 C28 DOUBLE y 1.384 0.0100 1.384 0.0100 +J20 C31 O34 SINGLE n 1.369 0.0100 1.369 0.0100 +J20 C31 C32 DOUBLE y 1.385 0.0121 1.385 0.0121 +J20 C24 C25 SINGLE y 1.384 0.0100 1.384 0.0100 +J20 C6 C1 SINGLE y 1.390 0.0100 1.390 0.0100 +J20 C1 O37 SINGLE n 1.371 0.0100 1.371 0.0100 +J20 C26 C27 SINGLE y 1.385 0.0121 1.385 0.0121 +J20 C32 C33 SINGLE y 1.384 0.0100 1.384 0.0100 +J20 C25 C26 DOUBLE y 1.385 0.0121 1.385 0.0121 +J20 C26 O35 SINGLE n 1.369 0.0100 1.369 0.0100 +J20 O35 C36 SINGLE n 1.424 0.0142 1.424 0.0142 +J20 C40 H1 SINGLE n 1.085 0.0150 0.948 0.0200 +J20 C19 H2 SINGLE n 1.085 0.0150 0.942 0.0182 +J20 C20 H3 SINGLE n 1.085 0.0150 0.943 0.0166 +J20 O39 H4 SINGLE n 0.966 0.0059 0.858 0.0200 +J20 C22 H5 SINGLE n 1.085 0.0150 0.943 0.0166 +J20 C23 H6 SINGLE n 1.085 0.0150 0.942 0.0182 +J20 C10 H7 SINGLE n 1.085 0.0150 0.945 0.0200 +J20 C11 H8 SINGLE n 1.085 0.0150 0.940 0.0131 +J20 C6 H9 SINGLE n 1.085 0.0150 0.942 0.0147 +J20 O37 H10 SINGLE n 0.966 0.0059 0.858 0.0200 +J20 C2 H11 SINGLE n 1.085 0.0150 0.941 0.0179 +J20 C3 H12 SINGLE n 1.085 0.0150 0.930 0.0100 +J20 C29 H13 SINGLE n 1.085 0.0150 0.948 0.0200 +J20 C30 H14 SINGLE n 1.085 0.0150 0.942 0.0174 +J20 C38 H15 SINGLE n 1.092 0.0100 0.971 0.0159 +J20 C38 H16 SINGLE n 1.092 0.0100 0.971 0.0159 +J20 C38 H17 SINGLE n 1.092 0.0100 0.971 0.0159 +J20 C32 H18 SINGLE n 1.085 0.0150 0.942 0.0174 +J20 C33 H19 SINGLE n 1.085 0.0150 0.948 0.0200 +J20 C24 H20 SINGLE n 1.085 0.0150 0.948 0.0200 +J20 C25 H21 SINGLE n 1.085 0.0150 0.942 0.0174 +J20 C36 H22 SINGLE n 1.092 0.0100 0.971 0.0159 +J20 C36 H23 SINGLE n 1.092 0.0100 0.971 0.0159 +J20 C36 H24 SINGLE n 1.092 0.0100 0.971 0.0159 +J20 C27 H25 SINGLE n 1.085 0.0150 0.942 0.0174 +J20 C28 H26 SINGLE n 1.085 0.0150 0.948 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -177,123 +250,124 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -J20 O41 C40 C12 124.813 1.50 -J20 O41 C40 H1 117.869 1.69 -J20 C12 C40 H1 117.309 1.75 -J20 C40 C12 C11 119.899 1.50 -J20 C40 C12 C13 120.663 1.50 -J20 C11 C12 C13 119.438 1.58 -J20 C12 C13 C16 119.979 1.63 -J20 C12 C13 C8 119.664 1.50 -J20 C16 C13 C8 120.356 2.02 -J20 C13 C16 C17 177.315 1.50 -J20 C16 C17 C18 177.536 1.54 -J20 C23 C18 C17 120.796 1.50 -J20 C23 C18 C19 118.407 1.50 -J20 C17 C18 C19 120.796 1.50 -J20 C18 C19 C20 121.222 1.50 -J20 C18 C19 H2 119.569 1.50 -J20 C20 C19 H2 119.209 1.50 -J20 C21 C20 C19 119.801 1.50 -J20 C21 C20 H3 120.018 1.50 -J20 C19 C20 H3 120.180 1.50 -J20 C22 C21 O39 120.227 3.00 -J20 C22 C21 C20 119.547 1.50 -J20 O39 C21 C20 120.227 3.00 -J20 C21 O39 H4 120.000 3.00 -J20 C23 C22 C21 119.801 1.50 -J20 C23 C22 H5 120.180 1.50 -J20 C21 C22 H5 120.018 1.50 -J20 C22 C23 C18 121.222 1.50 -J20 C22 C23 H6 119.209 1.50 -J20 C18 C23 H6 119.569 1.50 -J20 C13 C8 C7 120.083 1.50 -J20 C13 C8 C9 129.309 2.17 -J20 C7 C8 C9 110.608 1.50 -J20 C10 C7 C8 120.412 1.50 -J20 C10 C7 C4 130.918 1.50 -J20 C8 C7 C4 108.671 1.50 -J20 C11 C10 C7 118.852 1.50 -J20 C11 C10 H7 120.588 1.50 -J20 C7 C10 H7 120.567 1.50 -J20 C12 C11 C10 121.544 1.50 -J20 C12 C11 H8 119.513 1.50 -J20 C10 C11 H8 118.943 1.50 -J20 C8 C9 C5 100.508 1.50 -J20 C8 C9 C14 110.837 2.64 -J20 C8 C9 C15 110.837 2.64 -J20 C5 C9 C14 110.893 2.69 -J20 C5 C9 C15 110.893 2.69 -J20 C14 C9 C15 112.080 1.50 -J20 C4 C5 C9 110.920 1.50 -J20 C4 C5 C6 120.330 1.50 -J20 C9 C5 C6 128.746 1.50 -J20 C5 C6 C1 118.699 1.50 -J20 C5 C6 H9 120.381 1.50 -J20 C1 C6 H9 120.920 1.50 -J20 C2 C1 C6 121.207 1.50 -J20 C2 C1 O37 119.397 3.00 -J20 C6 C1 O37 119.397 3.00 -J20 C1 O37 H10 120.000 3.00 -J20 C3 C2 C1 120.342 1.50 -J20 C3 C2 H11 119.843 1.50 -J20 C1 C2 H11 119.815 1.50 -J20 C4 C3 C2 119.025 1.50 -J20 C4 C3 H12 120.238 1.50 -J20 C2 C3 H12 120.737 1.50 -J20 C7 C4 C3 130.890 1.50 -J20 C7 C4 C5 108.710 1.50 -J20 C3 C4 C5 120.397 1.50 -J20 C29 C14 C9 121.111 1.50 -J20 C29 C14 C33 117.778 1.50 -J20 C9 C14 C33 121.111 1.50 -J20 C30 C29 C14 120.903 1.50 -J20 C30 C29 H13 119.583 1.50 -J20 C14 C29 H13 119.514 1.50 -J20 C29 C30 C31 120.122 1.50 -J20 C29 C30 H14 119.932 1.50 -J20 C31 C30 H14 119.945 1.50 -J20 C30 C31 O34 119.915 3.00 -J20 C30 C31 C32 120.171 1.50 -J20 O34 C31 C32 119.915 3.00 -J20 C38 O34 C31 117.529 1.50 -J20 O34 C38 H15 109.428 1.50 -J20 O34 C38 H16 109.428 1.50 -J20 O34 C38 H17 109.428 1.50 -J20 H15 C38 H16 109.509 1.50 -J20 H15 C38 H17 109.509 1.50 -J20 H16 C38 H17 109.509 1.50 -J20 C31 C32 C33 120.122 1.50 -J20 C31 C32 H18 119.945 1.50 -J20 C33 C32 H18 119.932 1.50 -J20 C14 C33 C32 120.903 1.50 -J20 C14 C33 H19 119.514 1.50 -J20 C32 C33 H19 119.583 1.50 -J20 C9 C15 C28 121.111 1.50 -J20 C9 C15 C24 121.111 1.50 -J20 C28 C15 C24 117.778 1.50 -J20 C15 C24 C25 120.903 1.50 -J20 C15 C24 H20 119.514 1.50 -J20 C25 C24 H20 119.583 1.50 -J20 C24 C25 C26 120.122 1.50 -J20 C24 C25 H21 119.932 1.50 -J20 C26 C25 H21 119.945 1.50 -J20 C27 C26 C25 120.171 1.50 -J20 C27 C26 O35 119.915 3.00 -J20 C25 C26 O35 119.915 3.00 -J20 C26 O35 C36 117.529 1.50 -J20 O35 C36 H22 109.428 1.50 -J20 O35 C36 H23 109.428 1.50 -J20 O35 C36 H24 109.428 1.50 -J20 H22 C36 H23 109.509 1.50 -J20 H22 C36 H24 109.509 1.50 -J20 H23 C36 H24 109.509 1.50 -J20 C28 C27 C26 120.122 1.50 -J20 C28 C27 H25 119.932 1.50 -J20 C26 C27 H25 119.945 1.50 -J20 C15 C28 C27 120.903 1.50 -J20 C15 C28 H26 119.514 1.50 -J20 C27 C28 H26 119.583 1.50 +J20 O41 C40 C12 124.793 2.11 +J20 O41 C40 H1 117.892 2.17 +J20 C12 C40 H1 117.304 2.45 +J20 C40 C12 C11 119.866 2.05 +J20 C40 C12 C13 120.746 1.74 +J20 C11 C12 C13 119.388 2.58 +J20 C12 C13 C16 119.548 3.00 +J20 C12 C13 C8 119.883 1.50 +J20 C16 C13 C8 120.569 3.00 +J20 C13 C16 C17 180.000 3.00 +J20 C16 C17 C18 180.000 3.00 +J20 C23 C18 C17 120.737 1.50 +J20 C23 C18 C19 118.526 1.50 +J20 C17 C18 C19 120.737 1.50 +J20 C18 C19 C20 121.095 1.50 +J20 C18 C19 H2 119.633 1.50 +J20 C20 C19 H2 119.272 1.50 +J20 C21 C20 C19 119.827 1.50 +J20 C21 C20 H3 120.013 1.50 +J20 C19 C20 H3 120.160 1.50 +J20 C22 C21 O39 120.185 3.00 +J20 C22 C21 C20 119.630 1.50 +J20 O39 C21 C20 120.185 3.00 +J20 C21 O39 H4 109.970 3.00 +J20 C23 C22 C21 119.827 1.50 +J20 C23 C22 H5 120.160 1.50 +J20 C21 C22 H5 120.013 1.50 +J20 C22 C23 C18 121.095 1.50 +J20 C22 C23 H6 119.272 1.50 +J20 C18 C23 H6 119.633 1.50 +J20 C13 C8 C7 119.982 1.50 +J20 C13 C8 C9 130.653 1.50 +J20 C7 C8 C9 109.365 1.50 +J20 C10 C7 C8 120.406 1.50 +J20 C10 C7 C4 130.916 1.50 +J20 C8 C7 C4 108.677 1.50 +J20 C11 C10 C7 118.842 1.50 +J20 C11 C10 H7 120.568 1.50 +J20 C7 C10 H7 120.595 1.50 +J20 C12 C11 C10 121.493 1.50 +J20 C12 C11 H8 119.529 1.50 +J20 C10 C11 H8 118.978 1.50 +J20 C8 C9 C5 100.586 1.50 +J20 C8 C9 C14 110.622 3.00 +J20 C8 C9 C15 110.622 3.00 +J20 C5 C9 C14 110.768 3.00 +J20 C5 C9 C15 110.768 3.00 +J20 C14 C9 C15 112.408 1.65 +J20 C4 C5 C9 110.824 1.50 +J20 C4 C5 C6 120.339 1.50 +J20 C9 C5 C6 128.835 1.50 +J20 C5 C6 C1 118.819 1.50 +J20 C5 C6 H9 120.368 1.50 +J20 C1 C6 H9 120.813 1.50 +J20 C2 C1 C6 120.843 1.54 +J20 C2 C1 O37 120.365 3.00 +J20 C6 C1 O37 118.792 3.00 +J20 C1 O37 H10 109.208 1.50 +J20 C3 C2 C1 120.331 1.50 +J20 C3 C2 H11 119.949 1.50 +J20 C1 C2 H11 119.719 1.50 +J20 C4 C3 C2 119.280 1.50 +J20 C4 C3 H12 120.569 1.50 +J20 C2 C3 H12 120.151 1.50 +J20 C7 C4 C3 130.832 1.50 +J20 C7 C4 C5 108.781 1.50 +J20 C3 C4 C5 120.387 1.50 +J20 C29 C14 C9 121.260 1.63 +J20 C29 C14 C33 117.480 1.50 +J20 C9 C14 C33 121.260 1.63 +J20 C30 C29 C14 121.477 1.50 +J20 C30 C29 H13 119.277 1.50 +J20 C14 C29 H13 119.246 1.50 +J20 C29 C30 C31 119.836 1.50 +J20 C29 C30 H14 120.083 1.50 +J20 C31 C30 H14 120.087 1.50 +J20 C30 C31 O34 120.058 3.00 +J20 C30 C31 C32 119.883 1.50 +J20 O34 C31 C32 120.058 3.00 +J20 C38 O34 C31 117.513 1.50 +J20 O34 C38 H15 109.437 1.50 +J20 O34 C38 H16 109.437 1.50 +J20 O34 C38 H17 109.437 1.50 +J20 H15 C38 H16 109.501 1.55 +J20 H15 C38 H17 109.501 1.55 +J20 H16 C38 H17 109.501 1.55 +J20 C31 C32 C33 119.836 1.50 +J20 C31 C32 H18 120.087 1.50 +J20 C33 C32 H18 120.083 1.50 +J20 C14 C33 C32 121.477 1.50 +J20 C14 C33 H19 119.246 1.50 +J20 C32 C33 H19 119.277 1.50 +J20 C9 C15 C28 121.260 1.63 +J20 C9 C15 C24 121.260 1.63 +J20 C28 C15 C24 117.480 1.50 +J20 C15 C24 C25 121.477 1.50 +J20 C15 C24 H20 119.246 1.50 +J20 C25 C24 H20 119.277 1.50 +J20 C24 C25 C26 119.836 1.50 +J20 C24 C25 H21 120.083 1.50 +J20 C26 C25 H21 120.087 1.50 +J20 C27 C26 C25 119.883 1.50 +J20 C27 C26 O35 120.058 3.00 +J20 C25 C26 O35 120.058 3.00 +J20 C26 O35 C36 117.513 1.50 +J20 O35 C36 H22 109.437 1.50 +J20 O35 C36 H23 109.437 1.50 +J20 O35 C36 H24 109.437 1.50 +J20 H22 C36 H23 109.501 1.55 +J20 H22 C36 H24 109.501 1.55 +J20 H23 C36 H24 109.501 1.55 +J20 C28 C27 C26 119.836 1.50 +J20 C28 C27 H25 120.083 1.50 +J20 C26 C27 H25 120.087 1.50 +J20 C15 C28 C27 121.477 1.50 +J20 C15 C28 H26 119.246 1.50 +J20 C27 C28 H26 119.277 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -304,51 +378,49 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -J20 const_65 C21 C22 C23 C18 0.000 10.0 2 -J20 const_13 C10 C7 C8 C13 0.000 10.0 2 -J20 sp2_sp3_10 C13 C8 C9 C5 180.000 10.0 6 -J20 const_sp2_sp2_9 C11 C10 C7 C8 0.000 5.0 2 -J20 sp2_sp2_4 C3 C4 C7 C10 0.000 5.0 2 -J20 const_sp2_sp2_5 C7 C10 C11 C12 0.000 5.0 2 -J20 sp2_sp3_1 C4 C5 C9 C8 0.000 10.0 6 -J20 sp2_sp3_14 C29 C14 C9 C8 -90.000 10.0 6 -J20 sp2_sp3_19 C28 C15 C9 C8 150.000 10.0 6 -J20 const_109 C4 C5 C6 C1 0.000 10.0 2 -J20 const_81 C7 C4 C5 C9 0.000 10.0 2 -J20 const_99 O37 C1 C6 C5 180.000 10.0 2 -J20 sp2_sp2_5 C11 C12 C40 O41 180.000 5.0 2 -J20 sp2_sp2_13 C2 C1 O37 H10 180.000 5.0 2 -J20 const_95 O37 C1 C2 C3 180.000 10.0 2 -J20 const_89 C1 C2 C3 C4 0.000 10.0 2 -J20 const_86 C2 C3 C4 C7 180.000 10.0 2 -J20 const_23 C9 C14 C29 C30 180.000 10.0 2 -J20 const_113 C29 C14 C33 C32 0.000 10.0 2 -J20 const_25 C14 C29 C30 C31 0.000 10.0 2 -J20 const_30 C29 C30 C31 O34 180.000 10.0 2 -J20 sp2_sp2_11 C30 C31 O34 C38 180.000 5.0 2 -J20 const_35 O34 C31 C32 C33 180.000 10.0 2 -J20 sp3_sp3_2 H15 C38 O34 C31 -60.000 10.0 3 -J20 const_sp2_sp2_2 C10 C11 C12 C40 180.000 5.0 2 -J20 const_104 C40 C12 C13 C16 0.000 10.0 2 -J20 const_37 C31 C32 C33 C14 0.000 10.0 2 -J20 const_119 C9 C15 C24 C25 180.000 10.0 2 -J20 const_43 C9 C15 C28 C27 180.000 10.0 2 -J20 const_57 C15 C24 C25 C26 0.000 10.0 2 -J20 const_54 C24 C25 C26 O35 180.000 10.0 2 -J20 sp2_sp2_15 C27 C26 O35 C36 180.000 5.0 2 -J20 const_51 O35 C26 C27 C28 180.000 10.0 2 -J20 sp3_sp3_6 H22 C36 O35 C26 -60.000 10.0 3 -J20 const_45 C26 C27 C28 C15 0.000 10.0 2 -J20 const_19 C16 C13 C8 C7 180.000 10.0 2 -J20 other_tor_1 C17 C16 C13 C12 90.000 10.0 1 -J20 other_tor_3 C13 C16 C17 C18 180.000 10.0 1 -J20 other_tor_4 C16 C17 C18 C23 90.000 10.0 1 -J20 const_63 C17 C18 C23 C22 180.000 10.0 2 -J20 const_107 C17 C18 C19 C20 180.000 10.0 2 -J20 const_77 C18 C19 C20 C21 0.000 10.0 2 -J20 const_74 C19 C20 C21 O39 180.000 10.0 2 -J20 sp2_sp2_9 C22 C21 O39 H4 180.000 5.0 2 -J20 const_71 O39 C21 C22 C23 180.000 10.0 2 +J20 const_0 C21 C22 C23 C18 0.000 0.0 1 +J20 const_1 C10 C7 C8 C13 0.000 0.0 1 +J20 sp2_sp3_1 C13 C8 C9 C5 180.000 20.0 6 +J20 const_2 C11 C10 C7 C8 0.000 0.0 1 +J20 sp2_sp2_1 C3 C4 C7 C10 0.000 5.0 1 +J20 const_3 C7 C10 C11 C12 0.000 0.0 1 +J20 sp2_sp3_2 C4 C5 C9 C8 0.000 20.0 6 +J20 sp2_sp3_3 C29 C14 C9 C8 -90.000 20.0 6 +J20 sp2_sp3_4 C28 C15 C9 C8 150.000 20.0 6 +J20 const_4 C4 C5 C6 C1 0.000 0.0 1 +J20 const_5 C7 C4 C5 C9 0.000 0.0 1 +J20 const_6 O37 C1 C6 C5 180.000 0.0 1 +J20 sp2_sp2_2 C11 C12 C40 O41 180.000 5.0 2 +J20 sp2_sp2_3 C2 C1 O37 H10 180.000 5.0 2 +J20 const_7 O37 C1 C2 C3 180.000 0.0 1 +J20 const_8 C1 C2 C3 C4 0.000 0.0 1 +J20 const_9 C2 C3 C4 C7 180.000 0.0 1 +J20 const_10 C9 C14 C29 C30 180.000 0.0 1 +J20 const_11 C29 C14 C33 C32 0.000 0.0 1 +J20 const_12 C14 C29 C30 C31 0.000 0.0 1 +J20 const_13 C29 C30 C31 O34 180.000 0.0 1 +J20 sp2_sp2_4 C30 C31 O34 C38 180.000 5.0 2 +J20 const_14 O34 C31 C32 C33 180.000 0.0 1 +J20 sp2_sp3_5 H15 C38 O34 C31 -60.000 20.0 3 +J20 const_15 C10 C11 C12 C40 180.000 0.0 1 +J20 const_16 C40 C12 C13 C16 0.000 0.0 1 +J20 const_17 C31 C32 C33 C14 0.000 0.0 1 +J20 const_18 C9 C15 C24 C25 180.000 0.0 1 +J20 const_19 C9 C15 C28 C27 180.000 0.0 1 +J20 const_20 C15 C24 C25 C26 0.000 0.0 1 +J20 const_21 C24 C25 C26 O35 180.000 0.0 1 +J20 sp2_sp2_5 C27 C26 O35 C36 180.000 5.0 2 +J20 const_22 O35 C26 C27 C28 180.000 0.0 1 +J20 sp2_sp3_6 H22 C36 O35 C26 -60.000 20.0 3 +J20 const_23 C26 C27 C28 C15 0.000 0.0 1 +J20 const_24 C16 C13 C8 C7 180.000 0.0 1 +J20 const_25 C17 C18 C23 C22 180.000 0.0 1 +J20 const_26 C17 C18 C19 C20 180.000 0.0 1 +J20 const_27 C18 C19 C20 C21 0.000 0.0 1 +J20 const_28 C19 C20 C21 O39 180.000 0.0 1 +J20 sp2_sp2_6 C22 C21 O39 H4 180.000 5.0 2 +J20 const_29 O39 C21 C22 C23 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -357,94 +429,138 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -J20 chir_1 C9 C8 C5 C14 both +J20 chir_1 C9 C8 C5 C14 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -J20 plan-1 C17 0.020 -J20 plan-1 C18 0.020 -J20 plan-1 C19 0.020 -J20 plan-1 C20 0.020 -J20 plan-1 C21 0.020 -J20 plan-1 C22 0.020 -J20 plan-1 C23 0.020 -J20 plan-1 H2 0.020 -J20 plan-1 H3 0.020 -J20 plan-1 H5 0.020 -J20 plan-1 H6 0.020 -J20 plan-1 O39 0.020 -J20 plan-2 C10 0.020 -J20 plan-2 C11 0.020 -J20 plan-2 C12 0.020 -J20 plan-2 C13 0.020 -J20 plan-2 C16 0.020 -J20 plan-2 C4 0.020 -J20 plan-2 C40 0.020 -J20 plan-2 C7 0.020 -J20 plan-2 C8 0.020 -J20 plan-2 C9 0.020 -J20 plan-2 H7 0.020 -J20 plan-2 H8 0.020 -J20 plan-3 C1 0.020 -J20 plan-3 C2 0.020 -J20 plan-3 C3 0.020 -J20 plan-3 C4 0.020 -J20 plan-3 C5 0.020 -J20 plan-3 C6 0.020 -J20 plan-3 C7 0.020 -J20 plan-3 C9 0.020 -J20 plan-3 H11 0.020 -J20 plan-3 H12 0.020 -J20 plan-3 H9 0.020 -J20 plan-3 O37 0.020 -J20 plan-4 C14 0.020 -J20 plan-4 C29 0.020 -J20 plan-4 C30 0.020 -J20 plan-4 C31 0.020 -J20 plan-4 C32 0.020 -J20 plan-4 C33 0.020 -J20 plan-4 C9 0.020 -J20 plan-4 H13 0.020 -J20 plan-4 H14 0.020 -J20 plan-4 H18 0.020 -J20 plan-4 H19 0.020 -J20 plan-4 O34 0.020 -J20 plan-5 C15 0.020 -J20 plan-5 C24 0.020 -J20 plan-5 C25 0.020 -J20 plan-5 C26 0.020 -J20 plan-5 C27 0.020 -J20 plan-5 C28 0.020 -J20 plan-5 C9 0.020 -J20 plan-5 H20 0.020 -J20 plan-5 H21 0.020 -J20 plan-5 H25 0.020 -J20 plan-5 H26 0.020 -J20 plan-5 O35 0.020 -J20 plan-6 C12 0.020 -J20 plan-6 C40 0.020 -J20 plan-6 H1 0.020 -J20 plan-6 O41 0.020 +J20 plan-1 C17 0.020 +J20 plan-1 C18 0.020 +J20 plan-1 C19 0.020 +J20 plan-1 C20 0.020 +J20 plan-1 C21 0.020 +J20 plan-1 C22 0.020 +J20 plan-1 C23 0.020 +J20 plan-1 H2 0.020 +J20 plan-1 H3 0.020 +J20 plan-1 H5 0.020 +J20 plan-1 H6 0.020 +J20 plan-1 O39 0.020 +J20 plan-2 C10 0.020 +J20 plan-2 C11 0.020 +J20 plan-2 C12 0.020 +J20 plan-2 C13 0.020 +J20 plan-2 C16 0.020 +J20 plan-2 C4 0.020 +J20 plan-2 C40 0.020 +J20 plan-2 C7 0.020 +J20 plan-2 C8 0.020 +J20 plan-2 C9 0.020 +J20 plan-2 H7 0.020 +J20 plan-2 H8 0.020 +J20 plan-3 C1 0.020 +J20 plan-3 C2 0.020 +J20 plan-3 C3 0.020 +J20 plan-3 C4 0.020 +J20 plan-3 C5 0.020 +J20 plan-3 C6 0.020 +J20 plan-3 C7 0.020 +J20 plan-3 C9 0.020 +J20 plan-3 H11 0.020 +J20 plan-3 H12 0.020 +J20 plan-3 H9 0.020 +J20 plan-3 O37 0.020 +J20 plan-4 C14 0.020 +J20 plan-4 C29 0.020 +J20 plan-4 C30 0.020 +J20 plan-4 C31 0.020 +J20 plan-4 C32 0.020 +J20 plan-4 C33 0.020 +J20 plan-4 C9 0.020 +J20 plan-4 H13 0.020 +J20 plan-4 H14 0.020 +J20 plan-4 H18 0.020 +J20 plan-4 H19 0.020 +J20 plan-4 O34 0.020 +J20 plan-5 C15 0.020 +J20 plan-5 C24 0.020 +J20 plan-5 C25 0.020 +J20 plan-5 C26 0.020 +J20 plan-5 C27 0.020 +J20 plan-5 C28 0.020 +J20 plan-5 C9 0.020 +J20 plan-5 H20 0.020 +J20 plan-5 H21 0.020 +J20 plan-5 H25 0.020 +J20 plan-5 H26 0.020 +J20 plan-5 O35 0.020 +J20 plan-6 C12 0.020 +J20 plan-6 C40 0.020 +J20 plan-6 H1 0.020 +J20 plan-6 O41 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +J20 ring-1 C18 YES +J20 ring-1 C19 YES +J20 ring-1 C20 YES +J20 ring-1 C21 YES +J20 ring-1 C22 YES +J20 ring-1 C23 YES +J20 ring-2 C12 YES +J20 ring-2 C13 YES +J20 ring-2 C8 YES +J20 ring-2 C7 YES +J20 ring-2 C10 YES +J20 ring-2 C11 YES +J20 ring-3 C8 NO +J20 ring-3 C7 NO +J20 ring-3 C9 NO +J20 ring-3 C5 NO +J20 ring-3 C4 NO +J20 ring-4 C5 YES +J20 ring-4 C6 YES +J20 ring-4 C1 YES +J20 ring-4 C2 YES +J20 ring-4 C3 YES +J20 ring-4 C4 YES +J20 ring-5 C14 YES +J20 ring-5 C29 YES +J20 ring-5 C30 YES +J20 ring-5 C31 YES +J20 ring-5 C32 YES +J20 ring-5 C33 YES +J20 ring-6 C15 YES +J20 ring-6 C24 YES +J20 ring-6 C25 YES +J20 ring-6 C26 YES +J20 ring-6 C27 YES +J20 ring-6 C28 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -J20 InChI InChI 1.03 InChI=1S/C36H26O5/c1-40-29-14-7-25(8-15-29)36(26-9-16-30(41-2)17-10-26)34-21-28(39)13-20-32(34)33-19-6-24(22-37)31(35(33)36)18-5-23-3-11-27(38)12-4-23/h3-4,6-17,19-22,38-39H,1-2H3 -J20 InChIKey InChI 1.03 UTTATNZIWSODLT-UHFFFAOYSA-N -J20 SMILES_CANONICAL CACTVS 3.385 COc1ccc(cc1)C2(c3ccc(OC)cc3)c4cc(O)ccc4c5ccc(C=O)c(C#Cc6ccc(O)cc6)c25 -J20 SMILES CACTVS 3.385 COc1ccc(cc1)C2(c3ccc(OC)cc3)c4cc(O)ccc4c5ccc(C=O)c(C#Cc6ccc(O)cc6)c25 -J20 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 COc1ccc(cc1)C2(c3cc(ccc3-c4c2c(c(cc4)C=O)C#Cc5ccc(cc5)O)O)c6ccc(cc6)OC -J20 SMILES "OpenEye OEToolkits" 2.0.6 COc1ccc(cc1)C2(c3cc(ccc3-c4c2c(c(cc4)C=O)C#Cc5ccc(cc5)O)O)c6ccc(cc6)OC +J20 InChI InChI 1.03 "InChI=1S/C36H26O5/c1-40-29-14-7-25(8-15-29)36(26-9-16-30(41-2)17-10-26)34-21-28(39)13-20-32(34)33-19-6-24(22-37)31(35(33)36)18-5-23-3-11-27(38)12-4-23/h3-4,6-17,19-22,38-39H,1-2H3" +J20 InChIKey InChI 1.03 UTTATNZIWSODLT-UHFFFAOYSA-N +J20 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)C2(c3ccc(OC)cc3)c4cc(O)ccc4c5ccc(C=O)c(C#Cc6ccc(O)cc6)c25" +J20 SMILES CACTVS 3.385 "COc1ccc(cc1)C2(c3ccc(OC)cc3)c4cc(O)ccc4c5ccc(C=O)c(C#Cc6ccc(O)cc6)c25" +J20 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)C2(c3cc(ccc3-c4c2c(c(cc4)C=O)C#Cc5ccc(cc5)O)O)c6ccc(cc6)OC" +J20 SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)C2(c3cc(ccc3-c4c2c(c(cc4)C=O)C#Cc5ccc(cc5)O)O)c6ccc(cc6)OC" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -J20 acedrg 243 "dictionary generator" -J20 acedrg_database 11 "data source" -J20 rdkit 2017.03.2 "Chemoinformatics tool" -J20 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J20 acedrg 326 "dictionary generator" +J20 acedrg_database 12 "data source" +J20 rdkit 2023.03.3 "Chemoinformatics tool" +J20 servalcat 0.4.120 'optimization tool' diff --git a/j/J32.cif b/j/J32.cif index 170152331..9c90dce38 100644 --- a/j/J32.cif +++ b/j/J32.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,145 +7,208 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -J32 J32 "[(2~{S})-1-oxidanyl-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl] dihydrogen phosphate" NON-POLYMER 56 35 . -# +J32 J32 "[(2~{S})-1-oxidanyl-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl] dihydrogen phosphate" NON-POLYMER 56 35 . + data_comp_J32 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -J32 C1 C CR16 0 -3.475 -4.114 -2.312 -J32 C2 C CR16 0 -2.633 -3.812 -3.366 -J32 C3 C CR16 0 -1.260 -3.878 -3.214 -J32 C4 C CR16 0 0.732 -4.333 -1.788 -J32 C5 C CR16 0 1.261 -4.697 -0.595 -J32 C6 C CR6 0 0.948 -5.407 1.801 -J32 C7 C CR16 0 0.076 -5.708 2.852 -J32 P P P 0 7.625 -5.015 7.815 -J32 OP1 O O 0 8.196 -4.569 9.148 -J32 OP2 O OP -1 7.226 -3.853 6.926 -J32 "O5'" O O2 0 8.833 -5.764 7.048 -J32 "C2'" C CH1 0 9.990 -5.039 6.504 -J32 "C3'" C CH2 0 9.767 -4.822 5.024 -J32 O1 O O2 0 9.605 -6.073 4.376 -J32 "C4'" C CH2 0 9.226 -5.978 3.006 -J32 C2A C CR6 0 7.729 -5.857 2.815 -J32 C12 C CR16 0 7.225 -5.294 1.654 -J32 C11 C CR16 0 5.859 -5.177 1.454 -J32 C4A C CR6 0 4.961 -5.630 2.422 -J32 C14 C CR16 0 5.478 -6.200 3.587 -J32 C13 C CR16 0 6.834 -6.312 3.774 -J32 C15 C CSP 0 3.542 -5.515 2.223 -J32 C16 C CSP 0 2.363 -5.497 2.029 -J32 C8 C CR16 0 -1.293 -5.637 2.681 -J32 C8A C CR66 0 -1.856 -5.262 1.455 -J32 C1B C C 0 -0.990 -4.950 0.365 -J32 C1A C C 0 -1.547 -4.565 -0.897 -J32 C3A C CR66 0 -0.687 -4.251 -1.991 -J32 C5A C CR66 0 0.427 -5.021 0.533 -J32 C1C C CR66 0 -2.961 -4.494 -1.065 -J32 C10 C CR16 0 -3.799 -4.816 0.056 -J32 C9 C CR16 0 -3.276 -5.180 1.249 -J32 "C1'" C CH2 0 11.233 -5.841 6.819 -J32 "O3'" O OH1 0 11.510 -5.841 8.217 -J32 OP3 O OP -1 6.525 -6.049 7.962 -J32 H1 H H 0 -4.411 -4.064 -2.433 -J32 H2 H H 0 -3.000 -3.558 -4.200 -J32 H3 H H 0 -0.699 -3.668 -3.945 -J32 H4 H H 0 1.311 -4.127 -2.505 -J32 H5 H H 0 2.204 -4.737 -0.506 -J32 H7 H H 0 0.425 -5.964 3.690 -J32 "H2'" H H 0 10.064 -4.156 6.946 -J32 "H3'" H H 0 10.540 -4.356 4.639 -J32 "H3''" H H 0 8.968 -4.270 4.889 -J32 "H4'" H H 0 9.544 -6.777 2.536 -J32 "H4''" H H 0 9.666 -5.201 2.599 -J32 H12 H H 0 7.820 -4.982 0.992 -J32 H11 H H 0 5.535 -4.789 0.661 -J32 H14 H H 0 4.891 -6.513 4.252 -J32 H13 H H 0 7.157 -6.701 4.569 -J32 H8 H H 0 -1.863 -5.845 3.408 -J32 H10 H H 0 -4.736 -4.773 -0.044 -J32 H9 H H 0 -3.856 -5.385 1.964 -J32 "H1''" H H 0 12.005 -5.456 6.336 -J32 "H1'" H H 0 11.111 -6.772 6.514 -J32 H16 H H 0 12.089 -6.438 8.373 +J32 C1 C1 C CR16 0 -3.462 -2.866 2.290 +J32 C2 C2 C CR16 0 -2.695 -1.727 2.409 +J32 C3 C3 C CR16 0 -1.319 -1.803 2.458 +J32 C4 C4 C CR16 0 0.758 -3.167 2.434 +J32 C5 C5 C CR16 0 1.364 -4.373 2.364 +J32 C6 C6 C CR6 0 1.217 -6.862 2.164 +J32 C7 C7 C CR16 0 0.423 -8.004 2.044 +J32 P P1 P P 0 7.025 -3.337 2.379 +J32 OP1 O1 O O 0 7.121 -1.836 2.616 +J32 OP2 O2 O OP -1 7.142 -3.712 0.909 +J32 "O5'" O3 O O2 0 8.302 -4.000 3.127 +J32 "C2'" C8 C CH1 0 9.681 -3.702 2.808 +J32 "C3'" C9 C CH2 0 10.331 -4.952 2.221 +J32 O1 O4 O O2 0 10.111 -6.083 3.065 +J32 "C4'" C10 C CH2 0 9.574 -7.296 2.500 +J32 C2A C11 C CR6 0 8.067 -7.241 2.421 +J32 C12 C12 C CR16 0 7.415 -7.101 1.204 +J32 C11 C13 C CR16 0 6.035 -7.049 1.144 +J32 C4A C14 C CR6 0 5.273 -7.137 2.306 +J32 C14 C15 C CR16 0 5.934 -7.273 3.525 +J32 C13 C16 C CR16 0 7.304 -7.323 3.577 +J32 C15 C17 C CSP 0 3.839 -7.079 2.251 +J32 C16 C18 C CSP 0 2.645 -6.999 2.210 +J32 C8 C19 C CR16 0 -0.950 -7.908 1.997 +J32 C8A C20 C CR66 0 -1.593 -6.670 2.068 +J32 C1B C21 C C 0 -0.808 -5.493 2.191 +J32 C1A C22 C C 0 -1.447 -4.220 2.265 +J32 C3A C23 C CR66 0 -0.667 -3.039 2.387 +J32 C5A C24 C CR66 0 0.609 -5.583 2.240 +J32 C1C C25 C CR66 0 -2.863 -4.128 2.216 +J32 C10 C26 C CR16 0 -3.619 -5.338 2.092 +J32 C9 C27 C CR16 0 -3.019 -6.539 2.022 +J32 "C1'" C28 C CH2 0 10.350 -3.177 4.072 +J32 "O3'" O5 O OH1 0 9.713 -1.992 4.540 +J32 OP3 OP3 O OP -1 5.804 -3.953 3.043 +J32 H1 H1 H H 0 -4.402 -2.795 2.258 +J32 H2 H2 H H 0 -3.116 -0.885 2.458 +J32 H3 H3 H H 0 -0.811 -1.013 2.539 +J32 H4 H4 H H 0 1.286 -2.391 2.515 +J32 H5 H5 H H 0 2.304 -4.412 2.398 +J32 H7 H7 H H 0 0.830 -8.850 1.994 +J32 "H2'" H2' H H 0 9.711 -2.983 2.119 +J32 "H3'" H3' H H 0 9.968 -5.110 1.324 +J32 "H3''" H3'' H H 0 11.295 -4.806 2.121 +J32 "H4'" H4' H H 0 9.957 -7.451 1.602 +J32 "H4''" H4'' H H 0 9.845 -8.058 3.060 +J32 H12 H12 H H 0 7.919 -7.042 0.408 +J32 H11 H11 H H 0 5.607 -6.955 0.309 +J32 H14 H14 H H 0 5.435 -7.332 4.322 +J32 H13 H13 H H 0 7.734 -7.418 4.412 +J32 H8 H8 H H 0 -1.465 -8.692 1.916 +J32 H10 H10 H H 0 -4.560 -5.290 2.058 +J32 H9 H9 H H 0 -3.547 -7.315 1.941 +J32 "H1''" H1'' H H 0 11.296 -2.980 3.889 +J32 "H1'" H1' H H 0 10.309 -3.862 4.776 +J32 H16 H16 H H 0 10.108 -1.728 5.240 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J32 C1 C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +J32 C2 C[6a](C[6a]C[6a,6a]H)2(H){3|C<3>} +J32 C3 C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +J32 C4 C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,4|C<3>} +J32 C5 C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a,6a]H)(H){1|C<2>,4|C<3>} +J32 C6 C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(CC){2|H<1>,3|C<3>} +J32 C7 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a,6a]H)(H){3|C<3>} +J32 P P(OC)(O)3 +J32 OP1 O(PO3) +J32 OP2 O(PO3) +J32 "O5'" O(CCCH)(PO3) +J32 "C2'" C(CHHO)2(OP)(H) +J32 "C3'" C(CCHO)(OC)(H)2 +J32 O1 O(CC[6a]HH)(CCHH) +J32 "C4'" C(C[6a]C[6a]2)(OC)(H)2 +J32 C2A C[6a](C[6a]C[6a]H)2(CHHO){1|C<3>,2|H<1>} +J32 C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +J32 C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +J32 C4A C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +J32 C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +J32 C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +J32 C15 C(C[6a]C[6a]2)(CC[6a]) +J32 C16 C(C[6a]C[6a,6a]C[6a])(CC[6a]) +J32 C8 C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +J32 C8A C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>} +J32 C1B C[3x6a](C[3x6a]C[6a,6a]2)(C[6a,6a]C[6a]2)2{1|C<2>,3|H<1>,5|C<3>} +J32 C1A C[3x6a](C[3x6a]C[6a,6a]2)(C[6a,6a]C[6a]2)2{4|H<1>,5|C<3>} +J32 C3A C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>} +J32 C5A C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]C)(C[6a]C[6a]H){2|H<1>,4|C<3>} +J32 C1C C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>} +J32 C10 C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,4|C<3>} +J32 C9 C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,4|C<3>} +J32 "C1'" C(CCHO)(OH)(H)2 +J32 "O3'" O(CCHH)(H) +J32 OP3 O(PO3) +J32 H1 H(C[6a]C[6a,6a]C[6a]) +J32 H2 H(C[6a]C[6a]2) +J32 H3 H(C[6a]C[6a,6a]C[6a]) +J32 H4 H(C[6a]C[6a,6a]C[6a]) +J32 H5 H(C[6a]C[6a,6a]C[6a]) +J32 H7 H(C[6a]C[6a]2) +J32 "H2'" H(CCCO) +J32 "H3'" H(CCHO) +J32 "H3''" H(CCHO) +J32 "H4'" H(CC[6a]HO) +J32 "H4''" H(CC[6a]HO) +J32 H12 H(C[6a]C[6a]2) +J32 H11 H(C[6a]C[6a]2) +J32 H14 H(C[6a]C[6a]2) +J32 H13 H(C[6a]C[6a]2) +J32 H8 H(C[6a]C[6a,6a]C[6a]) +J32 H10 H(C[6a]C[6a,6a]C[6a]) +J32 H9 H(C[6a]C[6a,6a]C[6a]) +J32 "H1''" H(CCHO) +J32 "H1'" H(CCHO) +J32 H16 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -J32 C2 C3 SINGLE y 1.377 0.0119 1.377 0.0119 -J32 C3 C3A DOUBLE y 1.398 0.0100 1.398 0.0100 -J32 C1 C2 DOUBLE y 1.377 0.0119 1.377 0.0119 -J32 C4 C3A SINGLE y 1.433 0.0100 1.433 0.0100 -J32 C4 C5 DOUBLE y 1.351 0.0100 1.351 0.0100 -J32 C1A C3A SINGLE y 1.420 0.0100 1.420 0.0100 -J32 C1 C1C SINGLE y 1.398 0.0100 1.398 0.0100 -J32 C5 C5A SINGLE y 1.433 0.0100 1.433 0.0100 -J32 C1A C1C DOUBLE y 1.420 0.0100 1.420 0.0100 -J32 C1B C1A SINGLE y 1.427 0.0100 1.427 0.0100 -J32 C1C C10 SINGLE y 1.433 0.0100 1.433 0.0100 -J32 C1B C5A DOUBLE y 1.423 0.0100 1.423 0.0100 -J32 C6 C5A SINGLE y 1.416 0.0100 1.416 0.0100 -J32 C8A C1B SINGLE y 1.421 0.0100 1.421 0.0100 -J32 C12 C11 SINGLE y 1.383 0.0100 1.383 0.0100 -J32 C11 C4A DOUBLE y 1.393 0.0105 1.393 0.0105 -J32 C10 C9 DOUBLE y 1.345 0.0144 1.345 0.0144 -J32 C2A C12 DOUBLE y 1.381 0.0100 1.381 0.0100 -J32 C6 C16 SINGLE n 1.435 0.0100 1.435 0.0100 -J32 C6 C7 DOUBLE y 1.394 0.0100 1.394 0.0100 -J32 C15 C16 TRIPLE n 1.195 0.0100 1.195 0.0100 -J32 C4A C15 SINGLE n 1.437 0.0100 1.437 0.0100 -J32 C4A C14 SINGLE y 1.393 0.0105 1.393 0.0105 -J32 C8A C9 SINGLE y 1.433 0.0100 1.433 0.0100 -J32 C8 C8A DOUBLE y 1.398 0.0100 1.398 0.0100 -J32 "C4'" C2A SINGLE n 1.511 0.0100 1.511 0.0100 -J32 C2A C13 SINGLE y 1.381 0.0100 1.381 0.0100 -J32 C7 C8 SINGLE y 1.377 0.0100 1.377 0.0100 -J32 O1 "C4'" SINGLE n 1.420 0.0118 1.420 0.0118 -J32 C14 C13 DOUBLE y 1.369 0.0100 1.369 0.0100 -J32 "C3'" O1 SINGLE n 1.416 0.0100 1.416 0.0100 -J32 "C2'" "C3'" SINGLE n 1.512 0.0104 1.512 0.0104 -J32 "C2'" "C1'" SINGLE n 1.512 0.0104 1.512 0.0104 -J32 "O5'" "C2'" SINGLE n 1.468 0.0151 1.468 0.0151 -J32 "C1'" "O3'" SINGLE n 1.425 0.0100 1.425 0.0100 -J32 P "O5'" SINGLE n 1.614 0.0178 1.614 0.0178 -J32 P OP2 SINGLE n 1.517 0.0192 1.517 0.0192 -J32 P OP1 DOUBLE n 1.517 0.0192 1.517 0.0192 -J32 P OP3 SINGLE n 1.517 0.0192 1.517 0.0192 -J32 C1 H1 SINGLE n 1.082 0.0130 0.945 0.0159 -J32 C2 H2 SINGLE n 1.082 0.0130 0.946 0.0181 -J32 C3 H3 SINGLE n 1.082 0.0130 0.945 0.0159 -J32 C4 H4 SINGLE n 1.082 0.0130 0.944 0.0164 -J32 C5 H5 SINGLE n 1.082 0.0130 0.948 0.0100 -J32 C7 H7 SINGLE n 1.082 0.0130 0.943 0.0105 -J32 "C2'" "H2'" SINGLE n 1.089 0.0100 0.990 0.0148 -J32 "C3'" "H3'" SINGLE n 1.089 0.0100 0.981 0.0174 -J32 "C3'" "H3''" SINGLE n 1.089 0.0100 0.981 0.0174 -J32 "C4'" "H4'" SINGLE n 1.089 0.0100 0.980 0.0180 -J32 "C4'" "H4''" SINGLE n 1.089 0.0100 0.980 0.0180 -J32 C12 H12 SINGLE n 1.082 0.0130 0.943 0.0173 -J32 C11 H11 SINGLE n 1.082 0.0130 0.941 0.0168 -J32 C14 H14 SINGLE n 1.082 0.0130 0.941 0.0168 -J32 C13 H13 SINGLE n 1.082 0.0130 0.943 0.0173 -J32 C8 H8 SINGLE n 1.082 0.0130 0.947 0.0100 -J32 C10 H10 SINGLE n 1.082 0.0130 0.944 0.0164 -J32 C9 H9 SINGLE n 1.082 0.0130 0.944 0.0164 -J32 "C1'" "H1''" SINGLE n 1.089 0.0100 0.988 0.0200 -J32 "C1'" "H1'" SINGLE n 1.089 0.0100 0.988 0.0200 -J32 "O3'" H16 SINGLE n 0.970 0.0120 0.846 0.0200 +J32 C2 C3 SINGLE y 1.378 0.0134 1.378 0.0134 +J32 C3 C3A DOUBLE y 1.399 0.0114 1.399 0.0114 +J32 C1 C2 DOUBLE y 1.378 0.0134 1.378 0.0134 +J32 C4 C3A SINGLE y 1.432 0.0110 1.432 0.0110 +J32 C4 C5 DOUBLE y 1.351 0.0100 1.351 0.0100 +J32 C1A C3A SINGLE y 1.421 0.0102 1.421 0.0102 +J32 C1 C1C SINGLE y 1.399 0.0114 1.399 0.0114 +J32 C5 C5A SINGLE y 1.429 0.0100 1.429 0.0100 +J32 C1A C1C DOUBLE y 1.421 0.0102 1.421 0.0102 +J32 C1B C1A SINGLE y 1.426 0.0100 1.426 0.0100 +J32 C1C C10 SINGLE y 1.432 0.0110 1.432 0.0110 +J32 C1B C5A DOUBLE y 1.421 0.0100 1.421 0.0100 +J32 C6 C5A SINGLE y 1.415 0.0100 1.415 0.0100 +J32 C8A C1B SINGLE y 1.421 0.0100 1.421 0.0100 +J32 C12 C11 SINGLE y 1.382 0.0100 1.382 0.0100 +J32 C11 C4A DOUBLE y 1.393 0.0121 1.393 0.0121 +J32 C10 C9 DOUBLE y 1.345 0.0164 1.345 0.0164 +J32 C2A C12 DOUBLE y 1.387 0.0100 1.387 0.0100 +J32 C6 C16 SINGLE n 1.435 0.0100 1.435 0.0100 +J32 C6 C7 DOUBLE y 1.395 0.0100 1.395 0.0100 +J32 C15 C16 TRIPLE n 1.198 0.0100 1.198 0.0100 +J32 C4A C15 SINGLE n 1.436 0.0111 1.436 0.0111 +J32 C4A C14 SINGLE y 1.393 0.0121 1.393 0.0121 +J32 C8A C9 SINGLE y 1.432 0.0110 1.432 0.0110 +J32 C8 C8A DOUBLE y 1.398 0.0111 1.398 0.0111 +J32 "C4'" C2A SINGLE n 1.508 0.0100 1.508 0.0100 +J32 C2A C13 SINGLE y 1.387 0.0100 1.387 0.0100 +J32 C7 C8 SINGLE y 1.376 0.0100 1.376 0.0100 +J32 O1 "C4'" SINGLE n 1.419 0.0200 1.419 0.0200 +J32 C14 C13 DOUBLE y 1.372 0.0100 1.372 0.0100 +J32 "C3'" O1 SINGLE n 1.422 0.0100 1.422 0.0100 +J32 "C2'" "C3'" SINGLE n 1.514 0.0184 1.514 0.0184 +J32 "C2'" "C1'" SINGLE n 1.513 0.0200 1.513 0.0200 +J32 "O5'" "C2'" SINGLE n 1.441 0.0179 1.441 0.0179 +J32 "C1'" "O3'" SINGLE n 1.424 0.0117 1.424 0.0117 +J32 P "O5'" SINGLE n 1.620 0.0143 1.620 0.0143 +J32 P OP2 SINGLE n 1.521 0.0200 1.521 0.0200 +J32 P OP1 DOUBLE n 1.521 0.0200 1.521 0.0200 +J32 P OP3 SINGLE n 1.521 0.0200 1.521 0.0200 +J32 C1 H1 SINGLE n 1.085 0.0150 0.943 0.0145 +J32 C2 H2 SINGLE n 1.085 0.0150 0.943 0.0183 +J32 C3 H3 SINGLE n 1.085 0.0150 0.943 0.0145 +J32 C4 H4 SINGLE n 1.085 0.0150 0.942 0.0170 +J32 C5 H5 SINGLE n 1.085 0.0150 0.943 0.0131 +J32 C7 H7 SINGLE n 1.085 0.0150 0.940 0.0140 +J32 "C2'" "H2'" SINGLE n 1.092 0.0100 0.996 0.0200 +J32 "C3'" "H3'" SINGLE n 1.092 0.0100 0.978 0.0200 +J32 "C3'" "H3''" SINGLE n 1.092 0.0100 0.978 0.0200 +J32 "C4'" "H4'" SINGLE n 1.092 0.0100 0.984 0.0200 +J32 "C4'" "H4''" SINGLE n 1.092 0.0100 0.984 0.0200 +J32 C12 H12 SINGLE n 1.085 0.0150 0.944 0.0143 +J32 C11 H11 SINGLE n 1.085 0.0150 0.943 0.0163 +J32 C14 H14 SINGLE n 1.085 0.0150 0.943 0.0163 +J32 C13 H13 SINGLE n 1.085 0.0150 0.944 0.0143 +J32 C8 H8 SINGLE n 1.085 0.0150 0.942 0.0106 +J32 C10 H10 SINGLE n 1.085 0.0150 0.942 0.0170 +J32 C9 H9 SINGLE n 1.085 0.0150 0.942 0.0170 +J32 "C1'" "H1''" SINGLE n 1.092 0.0100 0.983 0.0103 +J32 "C1'" "H1'" SINGLE n 1.092 0.0100 0.983 0.0103 +J32 "O3'" H16 SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -154,107 +216,108 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -J32 C2 C1 C1C 120.893 1.50 -J32 C2 C1 H1 119.647 1.50 -J32 C1C C1 H1 119.460 1.50 -J32 C3 C2 C1 120.571 1.50 -J32 C3 C2 H2 119.712 1.50 -J32 C1 C2 H2 119.712 1.50 -J32 C2 C3 C3A 120.893 1.50 -J32 C2 C3 H3 119.647 1.50 -J32 C3A C3 H3 119.460 1.50 -J32 C3A C4 C5 121.439 1.50 -J32 C3A C4 H4 119.187 1.50 -J32 C5 C4 H4 119.374 1.50 -J32 C4 C5 C5A 121.582 1.50 -J32 C4 C5 H5 119.300 1.50 -J32 C5A C5 H5 119.118 1.50 -J32 C5A C6 C16 120.203 1.50 -J32 C5A C6 C7 119.983 1.50 -J32 C16 C6 C7 119.814 1.50 -J32 C6 C7 C8 120.187 1.50 -J32 C6 C7 H7 120.026 1.50 -J32 C8 C7 H7 119.787 1.50 -J32 "O5'" P OP2 105.808 2.07 -J32 "O5'" P OP1 105.808 2.07 -J32 "O5'" P OP3 105.808 2.07 -J32 OP2 P OP1 112.864 1.69 -J32 OP2 P OP3 112.864 1.69 -J32 OP1 P OP3 112.864 1.69 -J32 "C2'" "O5'" P 121.496 2.55 -J32 "C3'" "C2'" "C1'" 113.504 1.50 -J32 "C3'" "C2'" "O5'" 108.064 2.35 -J32 "C3'" "C2'" "H2'" 108.656 1.50 -J32 "C1'" "C2'" "O5'" 108.064 2.35 -J32 "C1'" "C2'" "H2'" 108.656 1.50 -J32 "O5'" "C2'" "H2'" 109.315 1.50 -J32 O1 "C3'" "C2'" 109.289 2.60 -J32 O1 "C3'" "H3'" 108.933 2.42 -J32 O1 "C3'" "H3''" 108.933 2.42 -J32 "C2'" "C3'" "H3'" 109.582 1.50 -J32 "C2'" "C3'" "H3''" 109.582 1.50 -J32 "H3'" "C3'" "H3''" 108.601 1.50 -J32 "C4'" O1 "C3'" 112.738 1.50 -J32 C2A "C4'" O1 110.921 2.08 -J32 C2A "C4'" "H4'" 109.785 1.50 -J32 C2A "C4'" "H4''" 109.785 1.50 -J32 O1 "C4'" "H4'" 109.541 1.50 -J32 O1 "C4'" "H4''" 109.541 1.50 -J32 "H4'" "C4'" "H4''" 108.275 1.50 -J32 C12 C2A "C4'" 120.676 1.50 -J32 C12 C2A C13 118.648 1.50 -J32 "C4'" C2A C13 120.676 1.50 -J32 C11 C12 C2A 120.752 1.50 -J32 C11 C12 H12 119.613 1.50 -J32 C2A C12 H12 119.635 1.50 -J32 C12 C11 C4A 120.689 1.50 -J32 C12 C11 H11 119.604 1.50 -J32 C4A C11 H11 119.707 1.50 -J32 C11 C4A C15 120.766 1.50 -J32 C11 C4A C14 118.468 1.50 -J32 C15 C4A C14 120.766 1.50 -J32 C4A C14 C13 120.689 1.50 -J32 C4A C14 H14 119.707 1.50 -J32 C13 C14 H14 119.604 1.50 -J32 C2A C13 C14 120.752 1.50 -J32 C2A C13 H13 119.635 1.50 -J32 C14 C13 H13 119.613 1.50 -J32 C16 C15 C4A 176.648 2.73 -J32 C6 C16 C15 177.069 1.50 -J32 C8A C8 C7 121.079 1.50 -J32 C8A C8 H8 119.426 1.50 -J32 C7 C8 H8 119.494 1.50 -J32 C1B C8A C9 118.456 1.50 -J32 C1B C8A C8 119.064 1.50 -J32 C9 C8A C8 122.480 1.50 -J32 C1A C1B C5A 120.096 1.50 -J32 C1A C1B C8A 119.918 1.50 -J32 C5A C1B C8A 120.364 1.50 -J32 C3A C1A C1C 119.755 1.50 -J32 C3A C1A C1B 119.731 1.50 -J32 C1C C1A C1B 119.918 1.50 -J32 C3 C3A C4 122.784 1.50 -J32 C3 C3A C1A 118.946 1.50 -J32 C4 C3A C1A 118.270 1.50 -J32 C5 C5A C1B 118.881 1.50 -J32 C5 C5A C6 121.796 1.50 -J32 C1B C5A C6 119.323 1.50 -J32 C1 C1C C1A 118.946 1.50 -J32 C1 C1C C10 122.598 1.50 -J32 C1A C1C C10 118.456 1.50 -J32 C1C C10 C9 121.626 1.50 -J32 C1C C10 H10 119.093 1.50 -J32 C9 C10 H10 119.281 1.50 -J32 C10 C9 C8A 121.626 1.50 -J32 C10 C9 H9 119.281 1.50 -J32 C8A C9 H9 119.093 1.50 -J32 "C2'" "C1'" "O3'" 111.469 1.50 -J32 "C2'" "C1'" "H1''" 109.582 1.50 -J32 "C2'" "C1'" "H1'" 109.582 1.50 -J32 "O3'" "C1'" "H1''" 109.268 1.50 -J32 "O3'" "C1'" "H1'" 109.268 1.50 -J32 "H1''" "C1'" "H1'" 108.313 1.50 -J32 "C1'" "O3'" H16 108.280 3.00 +J32 C2 C1 C1C 120.790 1.50 +J32 C2 C1 H1 119.677 1.50 +J32 C1C C1 H1 119.533 1.50 +J32 C3 C2 C1 120.752 1.50 +J32 C3 C2 H2 119.624 1.50 +J32 C1 C2 H2 119.624 1.50 +J32 C2 C3 C3A 120.790 1.50 +J32 C2 C3 H3 119.677 1.50 +J32 C3A C3 H3 119.533 1.50 +J32 C3A C4 C5 121.450 1.50 +J32 C3A C4 H4 119.192 1.50 +J32 C5 C4 H4 119.358 1.50 +J32 C4 C5 C5A 121.508 1.50 +J32 C4 C5 H5 119.317 1.50 +J32 C5A C5 H5 119.175 1.50 +J32 C5A C6 C16 120.269 1.50 +J32 C5A C6 C7 119.768 1.50 +J32 C16 C6 C7 119.963 1.50 +J32 C6 C7 C8 120.219 1.61 +J32 C6 C7 H7 119.965 1.50 +J32 C8 C7 H7 119.815 1.50 +J32 "O5'" P OP2 105.737 3.00 +J32 "O5'" P OP1 105.737 3.00 +J32 "O5'" P OP3 105.737 3.00 +J32 OP2 P OP1 112.951 3.00 +J32 OP2 P OP3 112.951 3.00 +J32 OP1 P OP3 112.951 3.00 +J32 "C2'" "O5'" P 121.760 3.00 +J32 "C3'" "C2'" "C1'" 112.491 1.93 +J32 "C3'" "C2'" "O5'" 108.537 3.00 +J32 "C3'" "C2'" "H2'" 108.615 1.79 +J32 "C1'" "C2'" "O5'" 108.537 3.00 +J32 "C1'" "C2'" "H2'" 108.615 1.79 +J32 "O5'" "C2'" "H2'" 109.333 1.50 +J32 O1 "C3'" "C2'" 108.972 3.00 +J32 O1 "C3'" "H3'" 109.564 1.83 +J32 O1 "C3'" "H3''" 109.564 1.83 +J32 "C2'" "C3'" "H3'" 109.594 1.50 +J32 "C2'" "C3'" "H3''" 109.594 1.50 +J32 "H3'" "C3'" "H3''" 108.643 3.00 +J32 "C4'" O1 "C3'" 113.218 2.19 +J32 C2A "C4'" O1 110.828 3.00 +J32 C2A "C4'" "H4'" 109.837 1.50 +J32 C2A "C4'" "H4''" 109.837 1.50 +J32 O1 "C4'" "H4'" 109.483 1.50 +J32 O1 "C4'" "H4''" 109.483 1.50 +J32 "H4'" "C4'" "H4''" 108.266 2.50 +J32 C12 C2A "C4'" 120.672 1.98 +J32 C12 C2A C13 118.656 1.50 +J32 "C4'" C2A C13 120.672 1.98 +J32 C11 C12 C2A 120.762 1.50 +J32 C11 C12 H12 119.612 1.50 +J32 C2A C12 H12 119.626 1.50 +J32 C12 C11 C4A 120.635 1.50 +J32 C12 C11 H11 119.638 1.50 +J32 C4A C11 H11 119.727 1.50 +J32 C11 C4A C15 120.726 1.50 +J32 C11 C4A C14 118.549 1.50 +J32 C15 C4A C14 120.726 1.50 +J32 C4A C14 C13 120.635 1.50 +J32 C4A C14 H14 119.727 1.50 +J32 C13 C14 H14 119.638 1.50 +J32 C2A C13 C14 120.762 1.50 +J32 C2A C13 H13 119.626 1.50 +J32 C14 C13 H13 119.612 1.50 +J32 C16 C15 C4A 180.000 3.00 +J32 C6 C16 C15 180.000 3.00 +J32 C8A C8 C7 121.058 1.50 +J32 C8A C8 H8 119.444 1.50 +J32 C7 C8 H8 119.498 1.50 +J32 C1B C8A C9 118.432 1.50 +J32 C1B C8A C8 119.122 1.50 +J32 C9 C8A C8 122.445 1.50 +J32 C1A C1B C5A 120.157 1.50 +J32 C1A C1B C8A 119.940 1.50 +J32 C5A C1B C8A 120.462 1.50 +J32 C3A C1A C1C 119.786 1.50 +J32 C3A C1A C1B 119.763 1.50 +J32 C1C C1A C1B 119.940 1.50 +J32 C3 C3A C4 122.804 1.50 +J32 C3 C3A C1A 118.941 1.50 +J32 C4 C3A C1A 118.255 1.50 +J32 C5 C5A C1B 118.868 1.50 +J32 C5 C5A C6 121.762 1.50 +J32 C1B C5A C6 119.370 1.50 +J32 C1 C1C C1A 118.941 1.50 +J32 C1 C1C C10 122.627 1.50 +J32 C1A C1C C10 118.432 1.50 +J32 C1C C10 C9 121.627 1.50 +J32 C1C C10 H10 119.104 1.50 +J32 C9 C10 H10 119.269 1.50 +J32 C10 C9 C8A 121.627 1.50 +J32 C10 C9 H9 119.269 1.50 +J32 C8A C9 H9 119.104 1.50 +J32 "C2'" "C1'" "O3'" 111.540 1.86 +J32 "C2'" "C1'" "H1''" 109.594 1.50 +J32 "C2'" "C1'" "H1'" 109.594 1.50 +J32 "O3'" "C1'" "H1''" 109.147 1.50 +J32 "O3'" "C1'" "H1'" 109.147 1.50 +J32 "H1''" "C1'" "H1'" 108.342 2.03 +J32 "C1'" "O3'" H16 108.800 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -265,42 +328,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -J32 const_57 C1C C1 C2 C3 0.000 10.0 2 -J32 const_85 C2 C1 C1C C1A 0.000 10.0 2 -J32 sp3_sp3_25 "C3'" "C2'" "O5'" P 180.000 10.0 3 -J32 sp3_sp3_7 "C1'" "C2'" "C3'" O1 180.000 10.0 3 -J32 sp3_sp3_16 "O3'" "C1'" "C2'" "C3'" 180.000 10.0 3 -J32 sp3_sp3_4 "C2'" "C3'" O1 "C4'" 180.000 10.0 3 -J32 sp3_sp3_1 C2A "C4'" O1 "C3'" 180.000 10.0 3 -J32 sp2_sp3_2 C12 C2A "C4'" O1 -90.000 10.0 6 -J32 const_22 C11 C12 C2A "C4'" 180.000 10.0 2 -J32 const_98 C14 C13 C2A "C4'" 180.000 10.0 2 -J32 const_25 C4A C11 C12 C2A 0.000 10.0 2 -J32 const_30 C12 C11 C4A C15 180.000 10.0 2 -J32 const_34 C13 C14 C4A C15 180.000 10.0 2 -J32 other_tor_4 C16 C15 C4A C11 90.000 10.0 1 -J32 const_37 C2A C13 C14 C4A 0.000 10.0 2 -J32 const_61 C1 C2 C3 C3A 0.000 10.0 2 -J32 other_tor_3 C4A C15 C16 C6 180.000 10.0 1 -J32 const_73 C7 C8 C8A C1B 0.000 10.0 2 -J32 const_sp2_sp2_1 C1A C1B C8A C9 0.000 5.0 2 -J32 const_93 C1B C8A C9 C10 0.000 10.0 2 -J32 const_sp2_sp2_5 C3A C1A C1B C5A 0.000 5.0 2 -J32 const_49 C1A C1B C5A C5 0.000 10.0 2 -J32 const_45 C1C C1A C3A C3 0.000 10.0 2 -J32 const_sp2_sp2_9 C3A C1A C1C C1 0.000 5.0 2 -J32 const_14 C9 C10 C1C C1 180.000 10.0 2 -J32 const_66 C2 C3 C3A C4 180.000 10.0 2 -J32 const_17 C1C C10 C9 C8A 0.000 10.0 2 -J32 sp3_sp3_28 "C2'" "C1'" "O3'" H16 180.000 10.0 3 -J32 const_43 C3 C3A C4 C5 180.000 10.0 2 -J32 const_81 C3A C4 C5 C5A 0.000 10.0 2 -J32 const_53 C4 C5 C5A C1B 0.000 10.0 2 -J32 other_tor_1 C15 C16 C6 C5A 90.000 10.0 1 -J32 const_72 C5 C5A C6 C16 0.000 10.0 2 -J32 const_91 C16 C6 C7 C8 180.000 10.0 2 -J32 const_77 C6 C7 C8 C8A 0.000 10.0 2 -J32 sp3_sp3_32 "C2'" "O5'" P OP2 -60.000 10.0 3 +J32 const_0 C1C C1 C2 C3 0.000 0.0 1 +J32 const_1 C2 C1 C1C C1A 0.000 0.0 1 +J32 sp3_sp3_1 "C3'" "C2'" "O5'" P 180.000 10.0 3 +J32 sp3_sp3_2 "C1'" "C2'" "C3'" O1 180.000 10.0 3 +J32 sp3_sp3_3 "O3'" "C1'" "C2'" "C3'" 180.000 10.0 3 +J32 sp3_sp3_4 "C2'" "C3'" O1 "C4'" 180.000 10.0 3 +J32 sp3_sp3_5 C2A "C4'" O1 "C3'" 180.000 10.0 3 +J32 sp2_sp3_1 C12 C2A "C4'" O1 -90.000 20.0 6 +J32 const_2 C11 C12 C2A "C4'" 180.000 0.0 1 +J32 const_3 C14 C13 C2A "C4'" 180.000 0.0 1 +J32 const_4 C4A C11 C12 C2A 0.000 0.0 1 +J32 const_5 C12 C11 C4A C15 180.000 0.0 1 +J32 const_6 C13 C14 C4A C15 180.000 0.0 1 +J32 const_7 C2A C13 C14 C4A 0.000 0.0 1 +J32 const_8 C1 C2 C3 C3A 0.000 0.0 1 +J32 const_9 C7 C8 C8A C1B 0.000 0.0 1 +J32 const_10 C1A C1B C8A C9 0.000 0.0 1 +J32 const_11 C1B C8A C9 C10 0.000 0.0 1 +J32 const_12 C3A C1A C1B C5A 0.000 0.0 1 +J32 const_13 C1A C1B C5A C5 0.000 0.0 1 +J32 const_14 C1C C1A C3A C3 0.000 0.0 1 +J32 const_15 C3A C1A C1C C1 0.000 0.0 1 +J32 const_16 C9 C10 C1C C1 180.000 0.0 1 +J32 const_17 C2 C3 C3A C4 180.000 0.0 1 +J32 const_18 C1C C10 C9 C8A 0.000 0.0 1 +J32 sp3_sp3_6 "C2'" "C1'" "O3'" H16 180.000 10.0 3 +J32 const_19 C3 C3A C4 C5 180.000 0.0 1 +J32 const_20 C3A C4 C5 C5A 0.000 0.0 1 +J32 const_21 C4 C5 C5A C1B 0.000 0.0 1 +J32 const_22 C5 C5A C6 C16 0.000 0.0 1 +J32 const_23 C16 C6 C7 C8 180.000 0.0 1 +J32 const_24 C6 C7 C8 C8A 0.000 0.0 1 +J32 sp3_sp3_7 "C2'" "O5'" P OP2 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -309,91 +370,130 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -J32 chir_1 P "O5'" OP2 OP3 both -J32 chir_2 "C2'" "O5'" "C3'" "C1'" positive +J32 chir_1 "C2'" "O5'" "C3'" "C1'" positive +J32 chir_2 P "O5'" OP2 OP3 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -J32 plan-1 C1 0.020 -J32 plan-1 C10 0.020 -J32 plan-1 C1A 0.020 -J32 plan-1 C1B 0.020 -J32 plan-1 C1C 0.020 -J32 plan-1 C2 0.020 -J32 plan-1 C3 0.020 -J32 plan-1 C3A 0.020 -J32 plan-1 C4 0.020 -J32 plan-1 H1 0.020 -J32 plan-1 H2 0.020 -J32 plan-1 H3 0.020 -J32 plan-2 C11 0.020 -J32 plan-2 C12 0.020 -J32 plan-2 C13 0.020 -J32 plan-2 C14 0.020 -J32 plan-2 C15 0.020 -J32 plan-2 C2A 0.020 -J32 plan-2 "C4'" 0.020 -J32 plan-2 C4A 0.020 -J32 plan-2 H11 0.020 -J32 plan-2 H12 0.020 -J32 plan-2 H13 0.020 -J32 plan-2 H14 0.020 -J32 plan-3 C16 0.020 -J32 plan-3 C1A 0.020 -J32 plan-3 C1B 0.020 -J32 plan-3 C5 0.020 -J32 plan-3 C5A 0.020 -J32 plan-3 C6 0.020 -J32 plan-3 C7 0.020 -J32 plan-3 C8 0.020 -J32 plan-3 C8A 0.020 -J32 plan-3 C9 0.020 -J32 plan-3 H7 0.020 -J32 plan-3 H8 0.020 -J32 plan-4 C1 0.020 -J32 plan-4 C10 0.020 -J32 plan-4 C1A 0.020 -J32 plan-4 C1B 0.020 -J32 plan-4 C1C 0.020 -J32 plan-4 C3A 0.020 -J32 plan-4 C5A 0.020 -J32 plan-4 C8 0.020 -J32 plan-4 C8A 0.020 -J32 plan-4 C9 0.020 -J32 plan-4 H10 0.020 -J32 plan-4 H9 0.020 -J32 plan-5 C1A 0.020 -J32 plan-5 C1B 0.020 -J32 plan-5 C1C 0.020 -J32 plan-5 C3 0.020 -J32 plan-5 C3A 0.020 -J32 plan-5 C4 0.020 -J32 plan-5 C5 0.020 -J32 plan-5 C5A 0.020 -J32 plan-5 C6 0.020 -J32 plan-5 C8A 0.020 -J32 plan-5 H4 0.020 -J32 plan-5 H5 0.020 +J32 plan-1 C1 0.020 +J32 plan-1 C10 0.020 +J32 plan-1 C1A 0.020 +J32 plan-1 C1B 0.020 +J32 plan-1 C1C 0.020 +J32 plan-1 C2 0.020 +J32 plan-1 C3 0.020 +J32 plan-1 C3A 0.020 +J32 plan-1 C4 0.020 +J32 plan-1 H1 0.020 +J32 plan-1 H2 0.020 +J32 plan-1 H3 0.020 +J32 plan-2 C11 0.020 +J32 plan-2 C12 0.020 +J32 plan-2 C13 0.020 +J32 plan-2 C14 0.020 +J32 plan-2 C15 0.020 +J32 plan-2 C2A 0.020 +J32 plan-2 "C4'" 0.020 +J32 plan-2 C4A 0.020 +J32 plan-2 H11 0.020 +J32 plan-2 H12 0.020 +J32 plan-2 H13 0.020 +J32 plan-2 H14 0.020 +J32 plan-3 C16 0.020 +J32 plan-3 C1A 0.020 +J32 plan-3 C1B 0.020 +J32 plan-3 C5 0.020 +J32 plan-3 C5A 0.020 +J32 plan-3 C6 0.020 +J32 plan-3 C7 0.020 +J32 plan-3 C8 0.020 +J32 plan-3 C8A 0.020 +J32 plan-3 C9 0.020 +J32 plan-3 H7 0.020 +J32 plan-3 H8 0.020 +J32 plan-4 C1 0.020 +J32 plan-4 C10 0.020 +J32 plan-4 C1A 0.020 +J32 plan-4 C1B 0.020 +J32 plan-4 C1C 0.020 +J32 plan-4 C3A 0.020 +J32 plan-4 C5A 0.020 +J32 plan-4 C8 0.020 +J32 plan-4 C8A 0.020 +J32 plan-4 C9 0.020 +J32 plan-4 H10 0.020 +J32 plan-4 H9 0.020 +J32 plan-5 C1A 0.020 +J32 plan-5 C1B 0.020 +J32 plan-5 C1C 0.020 +J32 plan-5 C3 0.020 +J32 plan-5 C3A 0.020 +J32 plan-5 C4 0.020 +J32 plan-5 C5 0.020 +J32 plan-5 C5A 0.020 +J32 plan-5 C6 0.020 +J32 plan-5 C8A 0.020 +J32 plan-5 H4 0.020 +J32 plan-5 H5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +J32 ring-1 C1 YES +J32 ring-1 C2 YES +J32 ring-1 C3 YES +J32 ring-1 C1A YES +J32 ring-1 C3A YES +J32 ring-1 C1C YES +J32 ring-2 C2A YES +J32 ring-2 C12 YES +J32 ring-2 C11 YES +J32 ring-2 C4A YES +J32 ring-2 C14 YES +J32 ring-2 C13 YES +J32 ring-3 C6 YES +J32 ring-3 C7 YES +J32 ring-3 C8 YES +J32 ring-3 C8A YES +J32 ring-3 C1B YES +J32 ring-3 C5A YES +J32 ring-4 C8A YES +J32 ring-4 C1B YES +J32 ring-4 C1A YES +J32 ring-4 C1C YES +J32 ring-4 C10 YES +J32 ring-4 C9 YES +J32 ring-5 C4 YES +J32 ring-5 C5 YES +J32 ring-5 C1B YES +J32 ring-5 C1A YES +J32 ring-5 C3A YES +J32 ring-5 C5A YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -J32 InChI InChI 1.03 InChI=1S/C28H23O6P/c29-16-25(34-35(30,31)32)18-33-17-20-6-4-19(5-7-20)8-9-21-10-11-24-13-12-22-2-1-3-23-14-15-26(21)28(24)27(22)23/h1-7,10-15,25,29H,16-18H2,(H2,30,31,32)/t25-/m0/s1 -J32 InChIKey InChI 1.03 DRAAGOQDTFFLRI-VWLOTQADSA-N -J32 SMILES_CANONICAL CACTVS 3.385 OC[C@@H](COCc1ccc(cc1)C#Cc2ccc3ccc4cccc5ccc2c3c45)O[P](O)(O)=O -J32 SMILES CACTVS 3.385 OC[CH](COCc1ccc(cc1)C#Cc2ccc3ccc4cccc5ccc2c3c45)O[P](O)(O)=O -J32 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc2ccc3ccc(c4c3c2c(c1)cc4)C#Cc5ccc(cc5)COC[C@H](CO)OP(=O)(O)O -J32 SMILES "OpenEye OEToolkits" 2.0.6 c1cc2ccc3ccc(c4c3c2c(c1)cc4)C#Cc5ccc(cc5)COCC(CO)OP(=O)(O)O +J32 InChI InChI 1.03 "InChI=1S/C28H23O6P/c29-16-25(34-35(30,31)32)18-33-17-20-6-4-19(5-7-20)8-9-21-10-11-24-13-12-22-2-1-3-23-14-15-26(21)28(24)27(22)23/h1-7,10-15,25,29H,16-18H2,(H2,30,31,32)/t25-/m0/s1" +J32 InChIKey InChI 1.03 DRAAGOQDTFFLRI-VWLOTQADSA-N +J32 SMILES_CANONICAL CACTVS 3.385 "OC[C@@H](COCc1ccc(cc1)C#Cc2ccc3ccc4cccc5ccc2c3c45)O[P](O)(O)=O" +J32 SMILES CACTVS 3.385 "OC[CH](COCc1ccc(cc1)C#Cc2ccc3ccc4cccc5ccc2c3c45)O[P](O)(O)=O" +J32 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2ccc3ccc(c4c3c2c(c1)cc4)C#Cc5ccc(cc5)COC[C@H](CO)OP(=O)(O)O" +J32 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2ccc3ccc(c4c3c2c(c1)cc4)C#Cc5ccc(cc5)COCC(CO)OP(=O)(O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -J32 acedrg 243 "dictionary generator" -J32 acedrg_database 11 "data source" -J32 rdkit 2017.03.2 "Chemoinformatics tool" -J32 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J32 acedrg 326 "dictionary generator" +J32 acedrg_database 12 "data source" +J32 rdkit 2023.03.3 "Chemoinformatics tool" +J32 servalcat 0.4.120 'optimization tool' diff --git a/j/J47.cif b/j/J47.cif index bc2d33d4e..fc9d1201b 100644 --- a/j/J47.cif +++ b/j/J47.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,80 +7,112 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -J47 J47 5-bromo-2-(4-chloro-2-hydroxyphenoxy)benzonitrile NON-POLYMER 25 18 . -# +J47 J47 "5-bromo-2-(4-chloro-2-hydroxyphenoxy)benzonitrile" NON-POLYMER 25 18 . + data_comp_J47 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -J47 N1 N NSP 0 19.856 -26.042 -9.120 -J47 C1 C CSP 0 18.714 -26.172 -9.090 -J47 C2 C CR6 0 17.292 -26.385 -9.036 -J47 C3 C CR16 0 16.528 -26.330 -10.202 -J47 C4 C CR6 0 15.165 -26.536 -10.145 -J47 BR1 BR BR 0 14.136 -26.458 -11.740 -J47 C5 C CR16 0 14.536 -26.798 -8.943 -J47 C6 C CR16 0 15.275 -26.859 -7.778 -J47 C7 C CR6 0 16.656 -26.647 -7.804 -J47 O1 O O2 0 17.430 -26.708 -6.642 -J47 C8 C CR6 0 17.087 -26.160 -5.409 -J47 C9 C CR16 0 16.386 -24.980 -5.268 -J47 C10 C CR6 0 17.510 -26.859 -4.259 -J47 O2 O OH1 0 18.217 -28.033 -4.365 -J47 C11 C CR16 0 17.208 -26.363 -3.002 -J47 C12 C CR6 0 16.497 -25.182 -2.892 -J47 CL1 CL CL 0 16.119 -24.563 -1.311 -J47 C13 C CR16 0 16.084 -24.489 -4.011 -J47 H1 H H 0 16.941 -26.153 -11.024 -J47 H2 H H 0 13.609 -26.936 -8.916 -J47 H3 H H 0 14.838 -27.037 -6.963 -J47 H4 H H 0 16.100 -24.503 -6.035 -J47 H5 H H 0 18.855 -28.203 -3.813 -J47 H6 H H 0 17.486 -26.831 -2.227 -J47 H7 H H 0 15.602 -23.688 -3.921 +J47 N1 N N NSP 0 19.651 -25.298 -9.228 +J47 C1 C12 C CSP 0 18.609 -25.763 -9.152 +J47 C2 C11 C CR6 0 17.301 -26.347 -9.057 +J47 C3 C10 C CR16 0 16.764 -27.042 -10.142 +J47 C4 C9 C CR6 0 15.513 -27.610 -10.039 +J47 BR1 BR BR BR 0 14.776 -28.541 -11.520 +J47 C5 C8 C CR16 0 14.785 -27.508 -8.864 +J47 C6 C7 C CR16 0 15.323 -26.817 -7.783 +J47 C7 C6 C CR6 0 16.599 -26.281 -7.858 +J47 O1 O1 O O 0 17.209 -25.537 -6.847 +J47 C8 C5 C CR6 0 17.055 -25.469 -5.458 +J47 C9 C C CR16 0 17.409 -24.258 -4.907 +J47 C10 C4 C CR6 0 16.723 -26.541 -4.620 +J47 O2 O O OH1 0 16.424 -27.778 -5.121 +J47 C11 C3 C CR16 0 16.657 -26.339 -3.255 +J47 C12 C2 C CR6 0 16.961 -25.101 -2.735 +J47 CL1 CL CL CL 0 16.878 -24.863 -1.014 +J47 C13 C1 C CR16 0 17.327 -24.056 -3.546 +J47 H1 H1 H H 0 17.251 -27.115 -10.941 +J47 H2 H2 H H 0 13.931 -27.897 -8.798 +J47 H3 H3 H H 0 14.827 -26.754 -6.975 +J47 H4 H4 H H 0 17.647 -23.528 -5.478 +J47 H5 H5 H H 0 16.235 -28.377 -4.532 +J47 H6 H6 H H 0 16.407 -27.048 -2.683 +J47 H7 H7 H H 0 17.532 -23.217 -3.178 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J47 N1 N(CC[6a]) +J47 C1 C(C[6a]C[6a]2)(N) +J47 C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN){1|Br<1>,1|C<3>,1|H<1>} +J47 C3 C[6a](C[6a]C[6a]Br)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|O<2>} +J47 C4 C[6a](C[6a]C[6a]H)2(Br){1|C<2>,1|C<3>,1|H<1>} +J47 BR1 Br(C[6a]C[6a]2) +J47 C5 C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +J47 C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|Br<1>,1|C<2>,1|C<3>} +J47 C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC[6a]){1|C<3>,2|H<1>} +J47 O1 O(C[6a]C[6a]2)2 +J47 C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC[6a]){1|C<3>,2|H<1>} +J47 C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|Cl<1>,1|C<3>,1|O<2>} +J47 C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OH){1|Cl<1>,1|C<3>,1|H<1>} +J47 O2 O(C[6a]C[6a]2)(H) +J47 C11 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +J47 C12 C[6a](C[6a]C[6a]H)2(Cl){1|C<3>,1|H<1>,1|O<2>} +J47 CL1 Cl(C[6a]C[6a]2) +J47 C13 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +J47 H1 H(C[6a]C[6a]2) +J47 H2 H(C[6a]C[6a]2) +J47 H3 H(C[6a]C[6a]2) +J47 H4 H(C[6a]C[6a]2) +J47 H5 H(OC[6a]) +J47 H6 H(C[6a]C[6a]2) +J47 H7 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -J47 C4 BR1 SINGLE n 1.899 0.0100 1.899 0.0100 -J47 C3 C4 SINGLE y 1.369 0.0200 1.369 0.0200 -J47 C2 C3 DOUBLE y 1.392 0.0107 1.392 0.0107 -J47 C4 C5 DOUBLE y 1.377 0.0121 1.377 0.0121 -J47 N1 C1 TRIPLE n 1.149 0.0200 1.149 0.0200 -J47 C1 C2 SINGLE n 1.438 0.0100 1.438 0.0100 -J47 C2 C7 SINGLE y 1.402 0.0131 1.402 0.0131 -J47 C5 C6 SINGLE y 1.375 0.0117 1.375 0.0117 -J47 C6 C7 DOUBLE y 1.388 0.0123 1.388 0.0123 -J47 C7 O1 SINGLE n 1.391 0.0127 1.391 0.0127 -J47 O1 C8 SINGLE n 1.389 0.0100 1.389 0.0100 -J47 C8 C9 DOUBLE y 1.372 0.0100 1.372 0.0100 -J47 C8 C10 SINGLE y 1.405 0.0100 1.405 0.0100 -J47 C9 C13 SINGLE y 1.378 0.0100 1.378 0.0100 -J47 C10 O2 SINGLE n 1.374 0.0155 1.374 0.0155 -J47 C10 C11 DOUBLE y 1.381 0.0100 1.381 0.0100 -J47 C12 C13 DOUBLE y 1.376 0.0106 1.376 0.0106 -J47 C11 C12 SINGLE y 1.381 0.0107 1.381 0.0107 -J47 C12 CL1 SINGLE n 1.739 0.0115 1.739 0.0115 -J47 C3 H1 SINGLE n 1.082 0.0130 0.936 0.0135 -J47 C5 H2 SINGLE n 1.082 0.0130 0.937 0.0101 -J47 C6 H3 SINGLE n 1.082 0.0130 0.942 0.0170 -J47 C9 H4 SINGLE n 1.082 0.0130 0.948 0.0100 -J47 O2 H5 SINGLE n 0.966 0.0059 0.861 0.0200 -J47 C11 H6 SINGLE n 1.082 0.0130 0.947 0.0108 -J47 C13 H7 SINGLE n 1.082 0.0130 0.939 0.0186 +J47 C4 BR1 SINGLE n 1.898 0.0100 1.898 0.0100 +J47 C3 C4 SINGLE y 1.380 0.0100 1.380 0.0100 +J47 C2 C3 DOUBLE y 1.396 0.0100 1.396 0.0100 +J47 C4 C5 DOUBLE y 1.387 0.0105 1.387 0.0105 +J47 N1 C1 TRIPLE n 1.143 0.0104 1.143 0.0104 +J47 C1 C2 SINGLE n 1.436 0.0100 1.436 0.0100 +J47 C2 C7 SINGLE y 1.390 0.0100 1.390 0.0100 +J47 C5 C6 SINGLE y 1.391 0.0100 1.391 0.0100 +J47 C6 C7 DOUBLE y 1.383 0.0100 1.383 0.0100 +J47 C7 O1 SINGLE n 1.390 0.0119 1.390 0.0119 +J47 O1 C8 SINGLE n 1.394 0.0100 1.394 0.0100 +J47 C8 C9 DOUBLE y 1.373 0.0138 1.373 0.0138 +J47 C8 C10 SINGLE y 1.393 0.0108 1.393 0.0108 +J47 C9 C13 SINGLE y 1.380 0.0108 1.380 0.0108 +J47 C10 O2 SINGLE n 1.365 0.0100 1.365 0.0100 +J47 C10 C11 DOUBLE y 1.378 0.0100 1.378 0.0100 +J47 C12 C13 DOUBLE y 1.376 0.0116 1.376 0.0116 +J47 C11 C12 SINGLE y 1.379 0.0100 1.379 0.0100 +J47 C12 CL1 SINGLE n 1.739 0.0111 1.739 0.0111 +J47 C3 H1 SINGLE n 1.085 0.0150 0.938 0.0165 +J47 C5 H2 SINGLE n 1.085 0.0150 0.941 0.0133 +J47 C6 H3 SINGLE n 1.085 0.0150 0.950 0.0100 +J47 C9 H4 SINGLE n 1.085 0.0150 0.957 0.0200 +J47 O2 H5 SINGLE n 0.966 0.0059 0.858 0.0200 +J47 C11 H6 SINGLE n 1.085 0.0150 0.944 0.0115 +J47 C13 H7 SINGLE n 1.085 0.0150 0.939 0.0157 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -89,45 +120,46 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -J47 N1 C1 C2 177.968 1.50 -J47 C3 C2 C1 120.647 1.50 -J47 C3 C2 C7 119.354 1.50 -J47 C1 C2 C7 119.999 1.50 -J47 C4 C3 C2 120.109 1.50 -J47 C4 C3 H1 119.987 1.50 -J47 C2 C3 H1 119.904 1.50 -J47 BR1 C4 C3 119.583 1.50 -J47 BR1 C4 C5 119.358 1.50 -J47 C3 C4 C5 121.059 1.50 -J47 C4 C5 C6 119.700 1.50 -J47 C4 C5 H2 120.285 1.50 -J47 C6 C5 H2 120.015 1.50 -J47 C5 C6 C7 120.064 1.50 -J47 C5 C6 H3 119.663 1.50 -J47 C7 C6 H3 120.273 1.50 -J47 C2 C7 C6 119.715 1.50 -J47 C2 C7 O1 119.475 2.02 -J47 C6 C7 O1 120.810 2.24 -J47 C7 O1 C8 118.469 2.57 -J47 O1 C8 C9 121.878 2.43 -J47 O1 C8 C10 118.471 2.23 -J47 C9 C8 C10 119.651 1.50 -J47 C8 C9 C13 119.974 1.50 -J47 C8 C9 H4 120.141 1.50 -J47 C13 C9 H4 119.886 1.50 -J47 C8 C10 O2 120.174 3.00 -J47 C8 C10 C11 119.651 1.50 -J47 O2 C10 C11 120.174 3.00 -J47 C10 O2 H5 120.000 3.00 -J47 C10 C11 C12 119.609 1.50 -J47 C10 C11 H6 120.011 1.50 -J47 C12 C11 H6 120.380 1.50 -J47 C13 C12 C11 121.660 1.50 -J47 C13 C12 CL1 119.361 1.50 -J47 C11 C12 CL1 118.979 1.50 -J47 C9 C13 C12 119.455 1.50 -J47 C9 C13 H7 120.195 1.50 -J47 C12 C13 H7 120.350 1.50 +J47 N1 C1 C2 180.000 3.00 +J47 C3 C2 C1 120.342 1.50 +J47 C3 C2 C7 119.538 1.50 +J47 C1 C2 C7 120.120 1.50 +J47 C4 C3 C2 120.112 3.00 +J47 C4 C3 H1 119.968 1.50 +J47 C2 C3 H1 119.914 1.50 +J47 BR1 C4 C3 119.544 1.50 +J47 BR1 C4 C5 119.358 1.50 +J47 C3 C4 C5 121.098 1.50 +J47 C4 C5 C6 119.579 1.50 +J47 C4 C5 H2 120.348 1.50 +J47 C6 C5 H2 120.073 1.50 +J47 C5 C6 C7 119.925 1.50 +J47 C5 C6 H3 119.867 1.50 +J47 C7 C6 H3 120.208 1.50 +J47 C2 C7 C6 119.754 1.50 +J47 C2 C7 O1 118.137 2.11 +J47 C6 C7 O1 122.108 3.00 +J47 C7 O1 C8 118.073 3.00 +J47 O1 C8 C9 122.477 3.00 +J47 O1 C8 C10 117.862 3.00 +J47 C9 C8 C10 119.661 1.50 +J47 C8 C9 C13 119.937 1.50 +J47 C8 C9 H4 120.157 1.50 +J47 C13 C9 H4 119.906 1.50 +J47 C8 C10 O2 120.653 3.00 +J47 C8 C10 C11 119.661 1.50 +J47 O2 C10 C11 119.686 3.00 +J47 C10 O2 H5 110.035 3.00 +J47 C10 C11 C12 119.435 1.50 +J47 C10 C11 H6 119.969 1.50 +J47 C12 C11 H6 120.597 1.50 +J47 C13 C12 C11 121.845 1.50 +J47 C13 C12 CL1 119.305 1.50 +J47 C11 C12 CL1 118.851 1.50 +J47 C9 C13 C12 119.461 1.50 +J47 C9 C13 H7 120.188 1.50 +J47 C12 C13 H7 120.351 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -138,70 +170,90 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -J47 const_sp2_sp2_3 O1 C8 C9 C13 180.000 5.0 2 -J47 const_48 O2 C10 C8 O1 0.000 10.0 2 -J47 const_sp2_sp2_5 C12 C13 C9 C8 0.000 5.0 2 -J47 sp2_sp2_5 C8 C10 O2 H5 180.000 5.0 2 -J47 const_19 O2 C10 C11 C12 180.000 10.0 2 -J47 const_14 C10 C11 C12 CL1 180.000 10.0 2 -J47 const_11 CL1 C12 C13 C9 180.000 10.0 2 -J47 other_tor_1 N1 C1 C2 C3 90.000 10.0 1 -J47 const_23 C1 C2 C3 C4 180.000 10.0 2 -J47 const_44 C1 C2 C7 O1 0.000 10.0 2 -J47 const_26 C2 C3 C4 BR1 180.000 10.0 2 -J47 const_31 BR1 C4 C5 C6 180.000 10.0 2 -J47 const_33 C4 C5 C6 C7 0.000 10.0 2 -J47 const_38 C5 C6 C7 O1 180.000 10.0 2 -J47 sp2_sp2_1 C2 C7 O1 C8 180.000 5.0 2 -J47 sp2_sp2_3 C9 C8 O1 C7 180.000 5.0 2 +J47 const_0 O1 C8 C9 C13 180.000 0.0 1 +J47 const_1 O2 C10 C8 O1 0.000 0.0 1 +J47 const_2 C12 C13 C9 C8 0.000 0.0 1 +J47 sp2_sp2_1 C8 C10 O2 H5 180.000 5.0 2 +J47 const_3 O2 C10 C11 C12 180.000 0.0 1 +J47 const_4 C10 C11 C12 CL1 180.000 0.0 1 +J47 const_5 CL1 C12 C13 C9 180.000 0.0 1 +J47 const_6 C1 C2 C3 C4 180.000 0.0 1 +J47 const_7 C1 C2 C7 O1 0.000 0.0 1 +J47 const_8 C2 C3 C4 BR1 180.000 0.0 1 +J47 const_9 BR1 C4 C5 C6 180.000 0.0 1 +J47 const_10 C4 C5 C6 C7 0.000 0.0 1 +J47 const_11 C5 C6 C7 O1 180.000 0.0 1 +J47 sp2_sp2_2 C2 C7 O1 C8 180.000 5.0 2 +J47 sp2_sp2_3 C9 C8 O1 C7 180.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -J47 plan-1 C10 0.020 -J47 plan-1 C11 0.020 -J47 plan-1 C12 0.020 -J47 plan-1 C13 0.020 -J47 plan-1 C8 0.020 -J47 plan-1 C9 0.020 -J47 plan-1 CL1 0.020 -J47 plan-1 H4 0.020 -J47 plan-1 H6 0.020 -J47 plan-1 H7 0.020 -J47 plan-1 O1 0.020 -J47 plan-1 O2 0.020 -J47 plan-2 BR1 0.020 -J47 plan-2 C1 0.020 -J47 plan-2 C2 0.020 -J47 plan-2 C3 0.020 -J47 plan-2 C4 0.020 -J47 plan-2 C5 0.020 -J47 plan-2 C6 0.020 -J47 plan-2 C7 0.020 -J47 plan-2 H1 0.020 -J47 plan-2 H2 0.020 -J47 plan-2 H3 0.020 -J47 plan-2 O1 0.020 +J47 plan-1 C10 0.020 +J47 plan-1 C11 0.020 +J47 plan-1 C12 0.020 +J47 plan-1 C13 0.020 +J47 plan-1 C8 0.020 +J47 plan-1 C9 0.020 +J47 plan-1 CL1 0.020 +J47 plan-1 H4 0.020 +J47 plan-1 H6 0.020 +J47 plan-1 H7 0.020 +J47 plan-1 O1 0.020 +J47 plan-1 O2 0.020 +J47 plan-2 BR1 0.020 +J47 plan-2 C1 0.020 +J47 plan-2 C2 0.020 +J47 plan-2 C3 0.020 +J47 plan-2 C4 0.020 +J47 plan-2 C5 0.020 +J47 plan-2 C6 0.020 +J47 plan-2 C7 0.020 +J47 plan-2 H1 0.020 +J47 plan-2 H2 0.020 +J47 plan-2 H3 0.020 +J47 plan-2 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +J47 ring-1 C8 YES +J47 ring-1 C9 YES +J47 ring-1 C10 YES +J47 ring-1 C11 YES +J47 ring-1 C12 YES +J47 ring-1 C13 YES +J47 ring-2 C2 YES +J47 ring-2 C3 YES +J47 ring-2 C4 YES +J47 ring-2 C5 YES +J47 ring-2 C6 YES +J47 ring-2 C7 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -J47 SMILES ACDLabs 12.01 Brc2cc(C#N)c(Oc1ccc(Cl)cc1O)cc2 -J47 InChI InChI 1.03 InChI=1S/C13H7BrClNO2/c14-9-1-3-12(8(5-9)7-16)18-13-4-2-10(15)6-11(13)17/h1-6,17H -J47 InChIKey InChI 1.03 FSWFNCWMADYOIM-UHFFFAOYSA-N -J47 SMILES_CANONICAL CACTVS 3.385 Oc1cc(Cl)ccc1Oc2ccc(Br)cc2C#N -J47 SMILES CACTVS 3.385 Oc1cc(Cl)ccc1Oc2ccc(Br)cc2C#N -J47 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(c(cc1Cl)O)Oc2ccc(cc2C#N)Br -J47 SMILES "OpenEye OEToolkits" 1.7.6 c1cc(c(cc1Cl)O)Oc2ccc(cc2C#N)Br +J47 SMILES ACDLabs 12.01 "Brc2cc(C#N)c(Oc1ccc(Cl)cc1O)cc2" +J47 InChI InChI 1.03 "InChI=1S/C13H7BrClNO2/c14-9-1-3-12(8(5-9)7-16)18-13-4-2-10(15)6-11(13)17/h1-6,17H" +J47 InChIKey InChI 1.03 FSWFNCWMADYOIM-UHFFFAOYSA-N +J47 SMILES_CANONICAL CACTVS 3.385 "Oc1cc(Cl)ccc1Oc2ccc(Br)cc2C#N" +J47 SMILES CACTVS 3.385 "Oc1cc(Cl)ccc1Oc2ccc(Br)cc2C#N" +J47 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1Cl)O)Oc2ccc(cc2C#N)Br" +J47 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1Cl)O)Oc2ccc(cc2C#N)Br" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -J47 acedrg 243 "dictionary generator" -J47 acedrg_database 11 "data source" -J47 rdkit 2017.03.2 "Chemoinformatics tool" -J47 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J47 acedrg 326 "dictionary generator" +J47 acedrg_database 12 "data source" +J47 rdkit 2023.03.3 "Chemoinformatics tool" +J47 servalcat 0.4.120 'optimization tool' diff --git a/j/J5M.cif b/j/J5M.cif index c3ef3f7c4..893cdaa99 100644 --- a/j/J5M.cif +++ b/j/J5M.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,83 +7,117 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -J5M J5M N-{3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-yl}acetamide NON-POLYMER 27 17 . -# +J5M J5M "N-{3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-yl}acetamide" NON-POLYMER 27 17 . + data_comp_J5M -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -J5M C C CH3 0 11.981 52.759 21.156 -J5M O O O 0 14.255 53.465 21.169 -J5M C1 C C 0 13.096 53.689 21.516 -J5M C2 C CH2 0 13.705 55.798 22.659 -J5M C3 C CSP 0 14.419 55.412 23.878 -J5M C4 C CSP 0 14.996 55.184 24.897 -J5M C5 C CR6 0 15.657 54.964 26.157 -J5M C6 C CR16 0 15.501 53.756 26.843 -J5M F1 F F 0 17.336 57.524 29.465 -J5M C11 C CT 0 17.972 56.815 28.538 -J5M F2 F F 0 19.057 56.331 29.136 -J5M F F F 0 18.422 57.699 27.650 -J5M C9 C CR6 0 17.109 55.745 27.939 -J5M C10 C CR16 0 16.466 55.957 26.721 -J5M C7 C CR16 0 16.138 53.552 28.052 -J5M C8 C CR16 0 16.940 54.540 28.608 -J5M N N NH1 0 12.759 54.768 22.239 -J5M H1 H H 0 11.470 52.539 21.952 -J5M H2 H H 0 12.346 51.944 20.774 -J5M H3 H H 0 11.397 53.185 20.507 -J5M H4 H H 0 14.356 55.965 21.934 -J5M H5 H H 0 13.212 56.640 22.822 -J5M H6 H H 0 14.960 53.078 26.479 -J5M H7 H H 0 16.570 56.773 26.257 -J5M H8 H H 0 16.026 52.738 28.503 -J5M H9 H H 0 17.368 54.384 29.436 -J5M H10 H H 0 11.924 54.867 22.481 +J5M C C1 C CH3 0 -4.680 1.039 0.875 +J5M O O1 O O 0 -3.410 0.549 -1.110 +J5M C1 C2 C C 0 -3.782 0.167 0.015 +J5M C2 C3 C CH2 0 -2.558 -1.977 -0.166 +J5M C3 C4 C CSP 0 -1.157 -1.543 -0.204 +J5M C4 C5 C CSP 0 -0.012 -1.188 -0.235 +J5M C5 C6 C CR6 0 1.368 -0.758 -0.272 +J5M C6 C7 C CR16 0 2.404 -1.687 -0.299 +J5M F1 F1 F F 0 4.362 2.807 -1.085 +J5M C11 C8 C CT 0 3.325 2.494 -0.323 +J5M F2 F2 F F 0 3.618 2.952 0.880 +J5M F F3 F F 0 2.356 3.275 -0.777 +J5M C9 C9 C CR6 0 2.997 1.025 -0.322 +J5M C10 C10 C CR16 0 1.678 0.601 -0.279 +J5M C7 C11 C CR16 0 3.716 -1.261 -0.334 +J5M C8 C12 C CR16 0 4.021 0.090 -0.341 +J5M N N1 N NH1 0 -3.416 -1.030 0.535 +J5M H1 H1 H H 0 -4.895 1.855 0.398 +J5M H2 H2 H H 0 -4.224 1.261 1.700 +J5M H3 H3 H H 0 -5.498 0.562 1.079 +J5M H4 H4 H H 0 -2.890 -2.085 -1.082 +J5M H5 H5 H H 0 -2.615 -2.845 0.287 +J5M H6 H6 H H 0 2.209 -2.609 -0.294 +J5M H7 H7 H H 0 0.973 1.229 -0.260 +J5M H8 H8 H H 0 4.409 -1.893 -0.353 +J5M H9 H9 H H 0 4.923 0.368 -0.366 +J5M H10 H10 H H 0 -3.696 -1.272 1.330 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J5M C C(CNO)(H)3 +J5M O O(CCN) +J5M C1 C(CH3)(NCH)(O) +J5M C2 C(NCH)(CC)(H)2 +J5M C3 C(CC[6a])(CHHN) +J5M C4 C(C[6a]C[6a]2)(CC) +J5M C5 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|C<4>,1|H<1>} +J5M C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J5M F1 F(CC[6a]FF) +J5M C11 C(C[6a]C[6a]2)(F)3 +J5M F2 F(CC[6a]FF) +J5M F F(CC[6a]FF) +J5M C9 C[6a](C[6a]C[6a]H)2(CF3){1|C<2>,1|C<3>,1|H<1>} +J5M C10 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +J5M C7 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|C<4>} +J5M C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J5M N N(CCHH)(CCO)(H) +J5M H1 H(CCHH) +J5M H2 H(CCHH) +J5M H3 H(CCHH) +J5M H4 H(CCHN) +J5M H5 H(CCHN) +J5M H6 H(C[6a]C[6a]2) +J5M H7 H(C[6a]C[6a]2) +J5M H8 H(C[6a]C[6a]2) +J5M H9 H(C[6a]C[6a]2) +J5M H10 H(NCC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -J5M C C1 SINGLE n 1.495 0.0100 1.495 0.0100 -J5M O C1 DOUBLE n 1.229 0.0102 1.229 0.0102 -J5M C1 N SINGLE n 1.336 0.0126 1.336 0.0126 -J5M C2 N SINGLE n 1.457 0.0128 1.457 0.0128 -J5M C2 C3 SINGLE n 1.464 0.0133 1.464 0.0133 -J5M C3 C4 TRIPLE n 1.192 0.0100 1.192 0.0100 -J5M C4 C5 SINGLE n 1.440 0.0134 1.440 0.0134 -J5M C5 C10 DOUBLE y 1.396 0.0119 1.396 0.0119 -J5M C9 C10 SINGLE y 1.388 0.0100 1.388 0.0100 -J5M C5 C6 SINGLE y 1.395 0.0100 1.395 0.0100 -J5M C11 F SINGLE n 1.329 0.0183 1.329 0.0183 -J5M C11 F2 SINGLE n 1.329 0.0183 1.329 0.0183 -J5M C11 C9 SINGLE n 1.495 0.0100 1.495 0.0100 -J5M F1 C11 SINGLE n 1.329 0.0183 1.329 0.0183 -J5M C9 C8 DOUBLE y 1.383 0.0100 1.383 0.0100 -J5M C6 C7 DOUBLE y 1.377 0.0109 1.377 0.0109 -J5M C7 C8 SINGLE y 1.383 0.0105 1.383 0.0105 -J5M C H1 SINGLE n 1.089 0.0100 0.971 0.0140 -J5M C H2 SINGLE n 1.089 0.0100 0.971 0.0140 -J5M C H3 SINGLE n 1.089 0.0100 0.971 0.0140 -J5M C2 H4 SINGLE n 1.089 0.0100 0.989 0.0100 -J5M C2 H5 SINGLE n 1.089 0.0100 0.989 0.0100 -J5M C6 H6 SINGLE n 1.082 0.0130 0.941 0.0168 -J5M C10 H7 SINGLE n 1.082 0.0130 0.944 0.0123 -J5M C7 H8 SINGLE n 1.082 0.0130 0.938 0.0101 -J5M C8 H9 SINGLE n 1.082 0.0130 0.944 0.0174 -J5M N H10 SINGLE n 1.016 0.0100 0.874 0.0200 +J5M C C1 SINGLE n 1.511 0.0200 1.511 0.0200 +J5M O C1 DOUBLE n 1.238 0.0200 1.238 0.0200 +J5M C1 N SINGLE n 1.337 0.0165 1.337 0.0165 +J5M C2 N SINGLE n 1.455 0.0100 1.455 0.0100 +J5M C2 C3 SINGLE n 1.467 0.0100 1.467 0.0100 +J5M C3 C4 TRIPLE n 1.199 0.0104 1.199 0.0104 +J5M C4 C5 SINGLE n 1.446 0.0100 1.446 0.0100 +J5M C5 C10 DOUBLE y 1.395 0.0100 1.395 0.0100 +J5M C9 C10 SINGLE y 1.385 0.0100 1.385 0.0100 +J5M C5 C6 SINGLE y 1.392 0.0100 1.392 0.0100 +J5M C11 F SINGLE n 1.323 0.0200 1.323 0.0200 +J5M C11 F2 SINGLE n 1.323 0.0200 1.323 0.0200 +J5M C11 C9 SINGLE n 1.500 0.0100 1.500 0.0100 +J5M F1 C11 SINGLE n 1.323 0.0200 1.323 0.0200 +J5M C9 C8 DOUBLE y 1.383 0.0127 1.383 0.0127 +J5M C6 C7 DOUBLE y 1.380 0.0112 1.380 0.0112 +J5M C7 C8 SINGLE y 1.383 0.0130 1.383 0.0130 +J5M C H1 SINGLE n 1.092 0.0100 0.969 0.0173 +J5M C H2 SINGLE n 1.092 0.0100 0.969 0.0173 +J5M C H3 SINGLE n 1.092 0.0100 0.969 0.0173 +J5M C2 H4 SINGLE n 1.092 0.0100 0.981 0.0140 +J5M C2 H5 SINGLE n 1.092 0.0100 0.981 0.0140 +J5M C6 H6 SINGLE n 1.085 0.0150 0.943 0.0163 +J5M C10 H7 SINGLE n 1.085 0.0150 0.945 0.0132 +J5M C7 H8 SINGLE n 1.085 0.0150 0.938 0.0100 +J5M C8 H9 SINGLE n 1.085 0.0150 0.944 0.0143 +J5M N H10 SINGLE n 1.013 0.0120 0.873 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -92,50 +125,51 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -J5M C1 C H1 109.678 1.50 -J5M C1 C H2 109.678 1.50 -J5M C1 C H3 109.678 1.50 -J5M H1 C H2 109.365 1.50 -J5M H1 C H3 109.365 1.50 -J5M H2 C H3 109.365 1.50 -J5M C C1 O 121.938 1.50 -J5M C C1 N 116.326 1.50 -J5M O C1 N 121.744 1.50 -J5M N C2 C3 111.532 1.60 -J5M N C2 H4 109.150 1.50 -J5M N C2 H5 109.150 1.50 -J5M C3 C2 H4 109.370 1.50 -J5M C3 C2 H5 109.370 1.50 -J5M H4 C2 H5 107.977 1.50 -J5M C2 C3 C4 180.000 3.00 -J5M C3 C4 C5 177.148 2.11 -J5M C4 C5 C10 120.587 1.50 -J5M C4 C5 C6 120.514 1.50 -J5M C10 C5 C6 118.899 1.50 -J5M C5 C6 C7 120.157 1.50 -J5M C5 C6 H6 119.950 1.50 -J5M C7 C6 H6 119.893 1.50 -J5M F C11 F2 105.974 1.50 -J5M F C11 C9 112.813 1.50 -J5M F C11 F1 105.974 1.50 -J5M F2 C11 C9 112.813 1.50 -J5M F2 C11 F1 105.974 1.50 -J5M C9 C11 F1 112.813 1.50 -J5M C10 C9 C11 119.605 1.50 -J5M C10 C9 C8 120.568 1.50 -J5M C11 C9 C8 119.827 1.50 -J5M C5 C10 C9 121.183 1.50 -J5M C5 C10 H7 118.819 1.50 -J5M C9 C10 H7 119.998 1.50 -J5M C6 C7 C8 120.084 1.50 -J5M C6 C7 H8 119.958 1.50 -J5M C8 C7 H8 119.958 1.50 -J5M C9 C8 C7 119.109 1.50 -J5M C9 C8 H9 120.665 1.50 -J5M C7 C8 H9 120.226 1.50 -J5M C1 N C2 122.170 2.35 -J5M C1 N H10 119.072 1.50 -J5M C2 N H10 118.758 2.23 +J5M C1 C H1 109.595 1.53 +J5M C1 C H2 109.595 1.53 +J5M C1 C H3 109.595 1.53 +J5M H1 C H2 109.363 2.66 +J5M H1 C H3 109.363 2.66 +J5M H2 C H3 109.363 2.66 +J5M C C1 O 121.852 1.50 +J5M C C1 N 116.452 1.50 +J5M O C1 N 121.696 1.54 +J5M N C2 C3 111.971 2.90 +J5M N C2 H4 108.547 1.50 +J5M N C2 H5 108.547 1.50 +J5M C3 C2 H4 109.212 1.50 +J5M C3 C2 H5 109.212 1.50 +J5M H4 C2 H5 108.247 1.97 +J5M C2 C3 C4 180.000 3.00 +J5M C3 C4 C5 180.000 3.00 +J5M C4 C5 C10 120.031 1.50 +J5M C4 C5 C6 120.732 1.50 +J5M C10 C5 C6 119.237 1.50 +J5M C5 C6 C7 120.025 1.50 +J5M C5 C6 H6 120.008 1.50 +J5M C7 C6 H6 119.967 1.50 +J5M F C11 F2 105.767 3.00 +J5M F C11 C9 112.985 1.80 +J5M F C11 F1 105.767 3.00 +J5M F2 C11 C9 112.985 1.80 +J5M F2 C11 F1 105.767 3.00 +J5M C9 C11 F1 112.985 1.80 +J5M C10 C9 C11 119.665 1.50 +J5M C10 C9 C8 120.479 1.50 +J5M C11 C9 C8 119.856 1.50 +J5M C5 C10 C9 120.981 1.50 +J5M C5 C10 H7 118.942 1.50 +J5M C9 C10 H7 120.077 1.50 +J5M C6 C7 C8 120.119 1.50 +J5M C6 C7 H8 119.940 1.50 +J5M C8 C7 H8 119.940 1.50 +J5M C9 C8 C7 119.158 1.50 +J5M C9 C8 H9 120.643 1.50 +J5M C7 C8 H9 120.199 1.50 +J5M C1 N C2 121.904 1.50 +J5M C1 N H10 119.128 3.00 +J5M C2 N H10 118.968 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -146,19 +180,17 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -J5M sp2_sp3_1 O C1 C H1 0.000 10.0 6 -J5M const_sp2_sp2_6 C5 C10 C9 C11 180.000 5.0 2 -J5M const_10 C7 C8 C9 C11 180.000 10.0 2 -J5M const_13 C6 C7 C8 C9 0.000 10.0 2 -J5M sp2_sp2_1 C C1 N C2 180.000 5.0 2 -J5M sp2_sp3_8 C1 N C2 C3 120.000 10.0 6 -J5M sp3_sp3_1 C4 C3 C2 N 180.000 10.0 3 -J5M other_tor_1 C2 C3 C4 C5 180.000 10.0 1 -J5M other_tor_2 C3 C4 C5 C10 90.000 10.0 1 -J5M const_sp2_sp2_2 C9 C10 C5 C4 180.000 5.0 2 -J5M const_23 C4 C5 C6 C7 180.000 10.0 2 -J5M const_17 C5 C6 C7 C8 0.000 10.0 2 -J5M sp2_sp3_13 C10 C9 C11 F 150.000 10.0 6 +J5M sp2_sp3_1 O C1 C H1 0.000 20.0 6 +J5M const_0 C5 C10 C9 C11 180.000 0.0 1 +J5M const_1 C7 C8 C9 C11 180.000 0.0 1 +J5M const_2 C6 C7 C8 C9 0.000 0.0 1 +J5M sp2_sp2_1 C C1 N C2 180.000 5.0 2 +J5M sp2_sp3_2 C1 N C2 C3 120.000 20.0 6 +J5M const_3 C9 C10 C5 C4 180.000 0.0 1 +J5M const_4 C4 C5 C6 C7 180.000 0.0 1 +J5M const_5 C5 C6 C7 C8 0.000 0.0 1 +J5M sp2_sp3_3 C10 C9 C11 F 150.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -167,51 +199,66 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -J5M chir_1 C11 F F2 F1 both +J5M chir_1 C11 F F2 F1 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -J5M plan-1 C10 0.020 -J5M plan-1 C11 0.020 -J5M plan-1 C4 0.020 -J5M plan-1 C5 0.020 -J5M plan-1 C6 0.020 -J5M plan-1 C7 0.020 -J5M plan-1 C8 0.020 -J5M plan-1 C9 0.020 -J5M plan-1 H6 0.020 -J5M plan-1 H7 0.020 -J5M plan-1 H8 0.020 -J5M plan-1 H9 0.020 -J5M plan-2 C 0.020 -J5M plan-2 C1 0.020 -J5M plan-2 N 0.020 -J5M plan-2 O 0.020 -J5M plan-3 C1 0.020 -J5M plan-3 C2 0.020 -J5M plan-3 H10 0.020 -J5M plan-3 N 0.020 +J5M plan-1 C10 0.020 +J5M plan-1 C11 0.020 +J5M plan-1 C4 0.020 +J5M plan-1 C5 0.020 +J5M plan-1 C6 0.020 +J5M plan-1 C7 0.020 +J5M plan-1 C8 0.020 +J5M plan-1 C9 0.020 +J5M plan-1 H6 0.020 +J5M plan-1 H7 0.020 +J5M plan-1 H8 0.020 +J5M plan-1 H9 0.020 +J5M plan-2 C 0.020 +J5M plan-2 C1 0.020 +J5M plan-2 N 0.020 +J5M plan-2 O 0.020 +J5M plan-3 C1 0.020 +J5M plan-3 C2 0.020 +J5M plan-3 H10 0.020 +J5M plan-3 N 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +J5M ring-1 C5 YES +J5M ring-1 C6 YES +J5M ring-1 C9 YES +J5M ring-1 C10 YES +J5M ring-1 C7 YES +J5M ring-1 C8 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -J5M SMILES ACDLabs 12.01 CC(=O)NCC#Cc1cccc(C(F)(F)F)c1 -J5M InChI InChI 1.03 InChI=1S/C12H10F3NO/c1-9(17)16-7-3-5-10-4-2-6-11(8-10)12(13,14)15/h2,4,6,8H,7H2,1H3,(H,16,17) -J5M InChIKey InChI 1.03 UYLIEUNFURJQLH-UHFFFAOYSA-N -J5M SMILES_CANONICAL CACTVS 3.385 CC(=O)NCC#Cc1cccc(c1)C(F)(F)F -J5M SMILES CACTVS 3.385 CC(=O)NCC#Cc1cccc(c1)C(F)(F)F -J5M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC(=O)NCC#Cc1cccc(c1)C(F)(F)F -J5M SMILES "OpenEye OEToolkits" 2.0.6 CC(=O)NCC#Cc1cccc(c1)C(F)(F)F +J5M SMILES ACDLabs 12.01 "CC(=O)NCC#Cc1cccc(C(F)(F)F)c1" +J5M InChI InChI 1.03 "InChI=1S/C12H10F3NO/c1-9(17)16-7-3-5-10-4-2-6-11(8-10)12(13,14)15/h2,4,6,8H,7H2,1H3,(H,16,17)" +J5M InChIKey InChI 1.03 UYLIEUNFURJQLH-UHFFFAOYSA-N +J5M SMILES_CANONICAL CACTVS 3.385 "CC(=O)NCC#Cc1cccc(c1)C(F)(F)F" +J5M SMILES CACTVS 3.385 "CC(=O)NCC#Cc1cccc(c1)C(F)(F)F" +J5M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)NCC#Cc1cccc(c1)C(F)(F)F" +J5M SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)NCC#Cc1cccc(c1)C(F)(F)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -J5M acedrg 243 "dictionary generator" -J5M acedrg_database 11 "data source" -J5M rdkit 2017.03.2 "Chemoinformatics tool" -J5M refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J5M acedrg 326 "dictionary generator" +J5M acedrg_database 12 "data source" +J5M rdkit 2023.03.3 "Chemoinformatics tool" +J5M servalcat 0.4.120 'optimization tool' diff --git a/j/J5N.cif b/j/J5N.cif index 0889b7681..1511da2ec 100644 --- a/j/J5N.cif +++ b/j/J5N.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,185 +7,268 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -J5N J5N ~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-ethynyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide NON-POLYMER 76 40 . -# +J5N J5N "~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-ethynyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide" NON-POLYMER 76 40 . + data_comp_J5N -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -J5N C12 C C 0 35.420 14.316 16.111 -J5N C10 C CSP 0 38.202 10.257 16.403 -J5N C11 C CSP 0 38.926 9.525 16.967 -J5N C7 C CH2 0 34.449 10.716 17.674 -J5N C6 C CH1 0 33.783 11.594 16.640 -J5N N1 N NR5 0 35.821 13.018 16.151 -J5N C5 C CH1 0 34.938 11.921 15.687 -J5N C4 C CH1 0 35.820 10.663 15.751 -J5N F33 F F 0 36.614 24.030 15.634 -J5N C29 C CR5 0 36.310 23.872 14.335 -J5N S30 S S2 0 36.031 25.172 13.345 -J5N C31 C CR5 0 35.729 24.272 11.964 -J5N N34 N NT 0 35.420 24.802 10.708 -J5N C39 C CH2 0 35.153 26.235 10.501 -J5N C38 C CH2 0 35.521 26.643 9.092 -J5N N37 N NT 0 34.817 25.826 8.103 -J5N C40 C CH3 0 35.149 26.255 6.745 -J5N C36 C CH2 0 35.163 24.419 8.304 -J5N C35 C CH2 0 34.773 23.959 9.690 -J5N N32 N NRD5 0 35.843 22.935 12.263 -J5N C28 C CR5 0 36.169 22.701 13.610 -J5N C25 C CR6 0 36.326 21.303 14.051 -J5N C24 C CR16 0 36.081 20.937 15.376 -J5N C23 C CR16 0 36.240 19.631 15.796 -J5N C26 C CR16 0 36.742 20.307 13.166 -J5N C27 C CR16 0 36.895 19.001 13.585 -J5N C22 C CR6 0 36.638 18.637 14.905 -J5N C20 C C 0 36.836 17.203 15.324 -J5N O21 O O 0 37.743 16.539 14.819 -J5N N19 N NH1 0 36.026 16.705 16.274 -J5N C13 C CH1 0 36.212 15.385 16.871 -J5N C15 C CH2 0 35.811 15.384 18.350 -J5N C16 C CH1 0 36.597 16.335 19.254 -J5N C18 C CH3 0 38.060 15.924 19.357 -J5N C17 C CH3 0 35.968 16.401 20.638 -J5N O14 O O 0 34.380 14.617 15.527 -J5N O9 O OH1 0 32.749 10.893 15.967 -J5N O8 O O2 0 35.476 10.010 16.974 -J5N C3 C CH1 0 37.251 11.199 15.786 -J5N C2 C CH2 0 37.115 12.474 16.597 -J5N H1 H H 0 39.507 8.941 17.441 -J5N H2 H H 0 34.831 11.256 18.387 -J5N H3 H H 0 33.808 10.094 18.060 -J5N H4 H H 0 33.422 12.420 17.040 -J5N H5 H H 0 34.607 12.075 14.764 -J5N H6 H H 0 35.664 10.081 14.967 -J5N H7 H H 0 34.217 26.412 10.653 -J5N H8 H H 0 35.669 26.761 11.121 -J5N H9 H H 0 36.487 26.543 8.968 -J5N H10 H H 0 35.293 27.585 8.959 -J5N H12 H H 0 34.663 25.707 6.102 -J5N H13 H H 0 36.108 26.155 6.597 -J5N H14 H H 0 34.899 27.190 6.628 -J5N H15 H H 0 36.126 24.298 8.181 -J5N H16 H H 0 34.700 23.870 7.639 -J5N H17 H H 0 33.815 24.015 9.790 -J5N H18 H H 0 35.040 23.039 9.804 -J5N H19 H H 0 35.802 21.588 15.993 -J5N H20 H H 0 36.063 19.412 16.694 -J5N H21 H H 0 36.917 20.525 12.270 -J5N H22 H H 0 37.173 18.349 12.966 -J5N H23 H H 0 35.339 17.173 16.536 -J5N H24 H H 0 37.168 15.161 16.831 -J5N H25 H H 0 35.914 14.476 18.700 -J5N H26 H H 0 34.863 15.614 18.415 -J5N H27 H H 0 36.560 17.240 18.858 -J5N H28 H H 0 38.481 16.397 20.095 -J5N H29 H H 0 38.519 16.145 18.528 -J5N H30 H H 0 38.117 14.965 19.512 -J5N H31 H H 0 36.017 15.524 21.059 -J5N H32 H H 0 35.037 16.671 20.560 -J5N H33 H H 0 36.448 17.048 21.183 -J5N H34 H H 0 32.107 10.766 16.507 -J5N H35 H H 0 37.571 11.407 14.859 -J5N H36 H H 0 37.106 12.285 17.559 -J5N H37 H H 0 37.850 13.089 16.399 +J5N C12 C1 C C 0 35.440 14.369 16.204 +J5N C10 C2 C CSP 0 38.194 10.234 16.284 +J5N C11 C3 C CSP 0 38.981 9.487 16.741 +J5N C7 C4 C CH2 0 34.246 10.450 17.630 +J5N C6 C5 C CH1 0 33.768 11.631 16.791 +J5N N1 N1 N NH0 0 35.843 13.032 16.204 +J5N C5 C6 C CH1 0 34.909 11.960 15.802 +J5N C4 C7 C CH1 0 35.764 10.681 15.812 +J5N F33 F1 F F 0 36.592 24.064 15.601 +J5N C29 C8 C CR5 0 36.204 23.909 14.326 +J5N S30 S1 S S2 0 35.879 25.250 13.356 +J5N C31 C9 C CR5 0 35.480 24.299 11.968 +J5N N34 N2 N NH0 0 35.090 24.813 10.768 +J5N C39 C10 C CH2 0 34.919 26.258 10.515 +J5N C38 C11 C CH2 0 35.542 26.672 9.201 +J5N N37 N3 N N30 0 35.059 25.818 8.093 +J5N C40 C12 C CH3 0 35.558 26.273 6.773 +J5N C36 C13 C CH2 0 35.360 24.392 8.346 +J5N C35 C14 C CH2 0 34.731 23.929 9.641 +J5N N32 N4 N N20 0 35.596 22.994 12.256 +J5N C28 C15 C CR5 0 35.978 22.749 13.580 +J5N C25 C16 C CR6 0 36.158 21.344 14.005 +J5N C24 C17 C CR16 0 36.053 20.975 15.345 +J5N C23 C18 C CR16 0 36.197 19.661 15.742 +J5N C26 C19 C CR16 0 36.343 20.321 13.074 +J5N C27 C20 C CR16 0 36.505 19.010 13.472 +J5N C22 C21 C CR6 0 36.384 18.643 14.810 +J5N C20 C22 C C 0 36.577 17.194 15.200 +J5N O21 O1 O O 0 37.203 16.428 14.458 +J5N N19 N5 N NH1 0 35.999 16.761 16.344 +J5N C13 C23 C CH1 0 36.233 15.448 16.956 +J5N C15 C24 C CH2 0 35.851 15.435 18.448 +J5N C16 C25 C CH1 0 36.781 16.223 19.411 +J5N C18 C26 C CH3 0 37.861 15.327 20.056 +J5N C17 C27 C CH3 0 35.995 17.003 20.486 +J5N O14 O2 O O 0 34.396 14.698 15.655 +J5N O9 O3 O OH1 0 32.580 11.325 16.064 +J5N O8 O4 O O2 0 35.501 10.050 17.072 +J5N C3 C28 C CH1 0 37.210 11.171 15.715 +J5N C2 C29 C CH2 0 37.186 12.480 16.487 +J5N H1 H1 H H 0 39.617 8.882 17.111 +J5N H2 H2 H H 0 34.358 10.718 18.556 +J5N H3 H3 H H 0 33.608 9.721 17.588 +J5N H4 H4 H H 0 33.595 12.409 17.369 +J5N H5 H5 H H 0 34.545 12.134 14.901 +J5N H6 H6 H H 0 35.525 10.094 15.055 +J5N H7 H7 H H 0 33.968 26.446 10.494 +J5N H8 H8 H H 0 35.320 26.778 11.228 +J5N H9 H9 H H 0 35.309 27.611 9.022 +J5N H10 H10 H H 0 36.522 26.610 9.274 +J5N H12 H12 H H 0 36.538 26.188 6.734 +J5N H13 H13 H H 0 35.308 27.212 6.629 +J5N H14 H14 H H 0 35.158 25.727 6.062 +J5N H15 H15 H H 0 36.334 24.254 8.392 +J5N H16 H16 H H 0 35.009 23.843 7.609 +J5N H17 H17 H H 0 35.016 23.020 9.821 +J5N H18 H18 H H 0 33.765 23.938 9.551 +J5N H19 H19 H H 0 35.904 21.634 15.998 +J5N H20 H20 H H 0 36.135 19.453 16.657 +J5N H21 H21 H H 0 36.415 20.532 12.161 +J5N H22 H22 H H 0 36.640 18.347 12.817 +J5N H23 H23 H H 0 35.393 17.264 16.728 +J5N H24 H24 H H 0 37.206 15.247 16.881 +J5N H25 H25 H H 0 35.802 14.500 18.749 +J5N H26 H26 H H 0 34.937 15.788 18.529 +J5N H27 H27 H H 0 37.265 16.904 18.875 +J5N H28 H28 H H 0 38.444 15.866 20.619 +J5N H29 H29 H H 0 38.391 14.904 19.360 +J5N H30 H30 H H 0 37.436 14.640 20.599 +J5N H31 H31 H H 0 35.493 16.382 21.041 +J5N H32 H32 H H 0 35.378 17.619 20.054 +J5N H33 H33 H H 0 36.612 17.508 21.043 +J5N H34 H34 H H 0 31.922 11.274 16.585 +J5N H35 H35 H H 0 37.449 11.334 14.772 +J5N H36 H36 H H 0 37.892 13.080 16.168 +J5N H37 H37 H H 0 37.309 12.328 17.449 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J5N C12 C(N[5]C[5,5]C[5])(CCHN)(O) +J5N C10 C(C[5]C[5,5]C[5]H)(CH) +J5N C11 C(CC[5])(H) +J5N C7 C[5](C[5]C[5,5]HO)(O[5]C[5,5])(H)2{1|C<4>,1|N<3>,2|H<1>} +J5N C6 C[5](C[5,5]C[5,5]N[5]H)(C[5]O[5]HH)(OH)(H){1|C<3>,1|H<1>,2|C<4>} +J5N N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(CCO){1|C<2>,1|C<4>,2|O<2>,3|H<1>} +J5N C5 C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]HO)(N[5]C[5]C)(H){1|C<2>,5|H<1>} +J5N C4 C[5,5](C[5,5]C[5]N[5]H)(C[5]C[5]CH)(O[5]C[5])(H){1|C<3>,1|O<2>,5|H<1>} +J5N F33 F(C[5a]C[5a]S[5a]) +J5N C29 C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(F){1|N<3>,2|C<3>} +J5N S30 S[5a](C[5a]N[5a]N[6])(C[5a]C[5a]F){1|C<3>,2|C<4>} +J5N C31 C[5a](N[5a]C[5a])(S[5a]C[5a])(N[6]C[6]2){1|C<3>,1|F<1>,2|C<4>,4|H<1>} +J5N N34 N[6](C[5a]N[5a]S[5a])(C[6]C[6]HH)2{1|N<3>,2|C<3>,4|H<1>} +J5N C39 C[6](N[6]C[5a]C[6])(C[6]N[6]HH)(H)2{1|N<2>,1|S<2>,2|C<4>,2|H<1>} +J5N C38 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +J5N N37 N[6](C[6]C[6]HH)2(CH3){1|N<3>,4|H<1>} +J5N C40 C(N[6]C[6]2)(H)3 +J5N C36 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +J5N C35 C[6](N[6]C[5a]C[6])(C[6]N[6]HH)(H)2{1|N<2>,1|S<2>,2|C<4>,2|H<1>} +J5N N32 N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N[6]){1|F<1>,2|C<3>,2|C<4>} +J5N C28 C[5a](C[5a]S[5a]F)(C[6a]C[6a]2)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>} +J5N C25 C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|F<1>,1|S<2>,2|C<3>,2|H<1>} +J5N C24 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +J5N C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +J5N C26 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +J5N C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +J5N C22 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +J5N C20 C(C[6a]C[6a]2)(NCH)(O) +J5N O21 O(CC[6a]N) +J5N N19 N(CC[6a]O)(CCCH)(H) +J5N C13 C(CN[5]O)(CCHH)(NCH)(H) +J5N C15 C(CCCH)(CCHN)(H)2 +J5N C16 C(CCHH)(CH3)2(H) +J5N C18 C(CCCH)(H)3 +J5N C17 C(CCCH)(H)3 +J5N O14 O(CN[5]C) +J5N O9 O(C[5]C[5,5]C[5]H)(H) +J5N O8 O[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH){1|C<2>,1|C<4>,1|N<3>,1|O<2>,3|H<1>} +J5N C3 C[5](C[5,5]C[5,5]O[5]H)(C[5]N[5]HH)(CC)(H){1|C<3>,1|H<1>,2|C<4>} +J5N C2 C[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(H)2{1|C<4>,1|O<2>,2|H<1>} +J5N H1 H(CC) +J5N H2 H(C[5]C[5]O[5]H) +J5N H3 H(C[5]C[5]O[5]H) +J5N H4 H(C[5]C[5,5]C[5]O) +J5N H5 H(C[5,5]C[5,5]C[5]N[5]) +J5N H6 H(C[5,5]C[5,5]C[5]O[5]) +J5N H7 H(C[6]C[6]N[6]H) +J5N H8 H(C[6]C[6]N[6]H) +J5N H9 H(C[6]C[6]N[6]H) +J5N H10 H(C[6]C[6]N[6]H) +J5N H12 H(CN[6]HH) +J5N H13 H(CN[6]HH) +J5N H14 H(CN[6]HH) +J5N H15 H(C[6]C[6]N[6]H) +J5N H16 H(C[6]C[6]N[6]H) +J5N H17 H(C[6]C[6]N[6]H) +J5N H18 H(C[6]C[6]N[6]H) +J5N H19 H(C[6a]C[6a]2) +J5N H20 H(C[6a]C[6a]2) +J5N H21 H(C[6a]C[6a]2) +J5N H22 H(C[6a]C[6a]2) +J5N H23 H(NCC) +J5N H24 H(CCCN) +J5N H25 H(CCCH) +J5N H26 H(CCCH) +J5N H27 H(CC3) +J5N H28 H(CCHH) +J5N H29 H(CCHH) +J5N H30 H(CCHH) +J5N H31 H(CCHH) +J5N H32 H(CCHH) +J5N H33 H(CCHH) +J5N H34 H(OC[5]) +J5N H35 H(C[5]C[5,5]C[5]C) +J5N H36 H(C[5]C[5]N[5]H) +J5N H37 H(C[5]C[5]N[5]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -J5N N37 C40 SINGLE n 1.462 0.0100 1.462 0.0100 -J5N N37 C36 SINGLE n 1.462 0.0100 1.462 0.0100 -J5N C38 N37 SINGLE n 1.462 0.0100 1.462 0.0100 -J5N C36 C35 SINGLE n 1.510 0.0100 1.510 0.0100 -J5N C39 C38 SINGLE n 1.510 0.0100 1.510 0.0100 -J5N N34 C35 SINGLE n 1.466 0.0100 1.466 0.0100 -J5N N34 C39 SINGLE n 1.466 0.0100 1.466 0.0100 -J5N C31 N34 SINGLE n 1.376 0.0164 1.376 0.0164 -J5N C31 N32 DOUBLE y 1.354 0.0165 1.354 0.0165 -J5N S30 C31 SINGLE y 1.695 0.0200 1.695 0.0200 -J5N N32 C28 SINGLE y 1.391 0.0109 1.391 0.0109 -J5N C29 S30 SINGLE y 1.695 0.0200 1.695 0.0200 -J5N C26 C27 DOUBLE y 1.377 0.0100 1.377 0.0100 -J5N C25 C26 SINGLE y 1.391 0.0100 1.391 0.0100 -J5N C28 C25 SINGLE n 1.469 0.0100 1.469 0.0100 -J5N C29 C28 DOUBLE y 1.371 0.0200 1.371 0.0200 -J5N C27 C22 SINGLE y 1.389 0.0100 1.389 0.0100 -J5N C10 C11 TRIPLE n 1.174 0.0107 1.174 0.0107 -J5N C25 C24 DOUBLE y 1.391 0.0100 1.391 0.0100 -J5N F33 C29 SINGLE n 1.344 0.0132 1.344 0.0132 -J5N C10 C3 SINGLE n 1.473 0.0107 1.473 0.0107 -J5N C4 C3 SINGLE n 1.529 0.0162 1.529 0.0162 -J5N C3 C2 SINGLE n 1.519 0.0120 1.519 0.0120 -J5N C5 C4 SINGLE n 1.538 0.0153 1.538 0.0153 -J5N C4 O8 SINGLE n 1.425 0.0105 1.425 0.0105 -J5N C20 O21 DOUBLE n 1.230 0.0114 1.230 0.0114 -J5N C22 C20 SINGLE n 1.502 0.0100 1.502 0.0100 -J5N C23 C22 DOUBLE y 1.389 0.0100 1.389 0.0100 -J5N C24 C23 SINGLE y 1.377 0.0100 1.377 0.0100 -J5N N1 C5 SINGLE n 1.476 0.0116 1.476 0.0116 -J5N C6 C5 SINGLE n 1.538 0.0153 1.538 0.0153 -J5N C7 O8 SINGLE n 1.427 0.0100 1.427 0.0100 -J5N C20 N19 SINGLE n 1.337 0.0101 1.337 0.0101 -J5N C6 O9 SINGLE n 1.419 0.0100 1.419 0.0100 -J5N N1 C2 SINGLE n 1.470 0.0105 1.470 0.0105 -J5N C12 N1 SINGLE n 1.346 0.0135 1.346 0.0135 -J5N C12 O14 DOUBLE n 1.227 0.0149 1.227 0.0149 -J5N C7 C6 SINGLE n 1.513 0.0120 1.513 0.0120 -J5N C12 C13 SINGLE n 1.528 0.0100 1.528 0.0100 -J5N N19 C13 SINGLE n 1.456 0.0100 1.456 0.0100 -J5N C13 C15 SINGLE n 1.531 0.0100 1.531 0.0100 -J5N C15 C16 SINGLE n 1.528 0.0105 1.528 0.0105 -J5N C16 C18 SINGLE n 1.521 0.0151 1.521 0.0151 -J5N C16 C17 SINGLE n 1.521 0.0151 1.521 0.0151 -J5N C11 H1 SINGLE n 1.048 0.0100 0.950 0.0200 -J5N C7 H2 SINGLE n 1.089 0.0100 0.973 0.0110 -J5N C7 H3 SINGLE n 1.089 0.0100 0.973 0.0110 -J5N C6 H4 SINGLE n 1.089 0.0100 0.986 0.0178 -J5N C5 H5 SINGLE n 1.089 0.0100 0.992 0.0104 -J5N C4 H6 SINGLE n 1.089 0.0100 0.988 0.0170 -J5N C39 H7 SINGLE n 1.089 0.0100 0.965 0.0141 -J5N C39 H8 SINGLE n 1.089 0.0100 0.965 0.0141 -J5N C38 H9 SINGLE n 1.089 0.0100 0.978 0.0109 -J5N C38 H10 SINGLE n 1.089 0.0100 0.978 0.0109 -J5N C40 H12 SINGLE n 1.089 0.0100 0.975 0.0100 -J5N C40 H13 SINGLE n 1.089 0.0100 0.975 0.0100 -J5N C40 H14 SINGLE n 1.089 0.0100 0.975 0.0100 -J5N C36 H15 SINGLE n 1.089 0.0100 0.978 0.0109 -J5N C36 H16 SINGLE n 1.089 0.0100 0.978 0.0109 -J5N C35 H17 SINGLE n 1.089 0.0100 0.965 0.0141 -J5N C35 H18 SINGLE n 1.089 0.0100 0.965 0.0141 -J5N C24 H19 SINGLE n 1.082 0.0130 0.939 0.0102 -J5N C23 H20 SINGLE n 1.082 0.0130 0.941 0.0168 -J5N C26 H21 SINGLE n 1.082 0.0130 0.939 0.0102 -J5N C27 H22 SINGLE n 1.082 0.0130 0.941 0.0168 -J5N N19 H23 SINGLE n 1.016 0.0100 0.872 0.0200 -J5N C13 H24 SINGLE n 1.089 0.0100 0.990 0.0200 -J5N C15 H25 SINGLE n 1.089 0.0100 0.978 0.0119 -J5N C15 H26 SINGLE n 1.089 0.0100 0.978 0.0119 -J5N C16 H27 SINGLE n 1.089 0.0100 0.989 0.0162 -J5N C18 H28 SINGLE n 1.089 0.0100 0.973 0.0146 -J5N C18 H29 SINGLE n 1.089 0.0100 0.973 0.0146 -J5N C18 H30 SINGLE n 1.089 0.0100 0.973 0.0146 -J5N C17 H31 SINGLE n 1.089 0.0100 0.973 0.0146 -J5N C17 H32 SINGLE n 1.089 0.0100 0.973 0.0146 -J5N C17 H33 SINGLE n 1.089 0.0100 0.973 0.0146 -J5N O9 H34 SINGLE n 0.970 0.0120 0.849 0.0200 -J5N C3 H35 SINGLE n 1.089 0.0100 1.003 0.0200 -J5N C2 H36 SINGLE n 1.089 0.0100 0.980 0.0174 -J5N C2 H37 SINGLE n 1.089 0.0100 0.980 0.0174 +J5N N37 C40 SINGLE n 1.465 0.0124 1.465 0.0124 +J5N N37 C36 SINGLE n 1.462 0.0119 1.462 0.0119 +J5N C38 N37 SINGLE n 1.462 0.0119 1.462 0.0119 +J5N C36 C35 SINGLE n 1.508 0.0100 1.508 0.0100 +J5N C39 C38 SINGLE n 1.508 0.0100 1.508 0.0100 +J5N N34 C35 SINGLE n 1.464 0.0100 1.464 0.0100 +J5N N34 C39 SINGLE n 1.464 0.0100 1.464 0.0100 +J5N C31 N34 SINGLE n 1.346 0.0105 1.346 0.0105 +J5N C31 N32 DOUBLE y 1.322 0.0200 1.322 0.0200 +J5N S30 C31 SINGLE y 1.735 0.0126 1.735 0.0126 +J5N N32 C28 SINGLE y 1.389 0.0100 1.389 0.0100 +J5N C29 S30 SINGLE y 1.706 0.0189 1.706 0.0189 +J5N C26 C27 DOUBLE y 1.380 0.0100 1.380 0.0100 +J5N C25 C26 SINGLE y 1.392 0.0100 1.392 0.0100 +J5N C28 C25 SINGLE n 1.470 0.0100 1.470 0.0100 +J5N C29 C28 DOUBLE y 1.366 0.0200 1.366 0.0200 +J5N C27 C22 SINGLE y 1.390 0.0100 1.390 0.0100 +J5N C10 C11 TRIPLE n 1.177 0.0127 1.177 0.0127 +J5N C25 C24 DOUBLE y 1.392 0.0100 1.392 0.0100 +J5N F33 C29 SINGLE n 1.341 0.0144 1.341 0.0144 +J5N C10 C3 SINGLE n 1.471 0.0139 1.471 0.0139 +J5N C4 C3 SINGLE n 1.529 0.0156 1.529 0.0156 +J5N C3 C2 SINGLE n 1.520 0.0112 1.520 0.0112 +J5N C5 C4 SINGLE n 1.537 0.0164 1.537 0.0164 +J5N C4 O8 SINGLE n 1.432 0.0103 1.432 0.0103 +J5N C20 O21 DOUBLE n 1.230 0.0143 1.230 0.0143 +J5N C22 C20 SINGLE n 1.501 0.0108 1.501 0.0108 +J5N C23 C22 DOUBLE y 1.390 0.0100 1.390 0.0100 +J5N C24 C23 SINGLE y 1.380 0.0100 1.380 0.0100 +J5N N1 C5 SINGLE n 1.467 0.0101 1.467 0.0101 +J5N C6 C5 SINGLE n 1.538 0.0140 1.538 0.0140 +J5N C7 O8 SINGLE n 1.429 0.0184 1.429 0.0184 +J5N C20 N19 SINGLE n 1.336 0.0139 1.336 0.0139 +J5N C6 O9 SINGLE n 1.424 0.0100 1.424 0.0100 +J5N N1 C2 SINGLE n 1.471 0.0104 1.471 0.0104 +J5N C12 N1 SINGLE n 1.346 0.0178 1.346 0.0178 +J5N C12 O14 DOUBLE n 1.219 0.0136 1.219 0.0136 +J5N C7 C6 SINGLE n 1.520 0.0150 1.520 0.0150 +J5N C12 C13 SINGLE n 1.527 0.0100 1.527 0.0100 +J5N N19 C13 SINGLE n 1.461 0.0100 1.461 0.0100 +J5N C13 C15 SINGLE n 1.534 0.0100 1.534 0.0100 +J5N C15 C16 SINGLE n 1.525 0.0160 1.525 0.0160 +J5N C16 C18 SINGLE n 1.519 0.0200 1.519 0.0200 +J5N C16 C17 SINGLE n 1.519 0.0200 1.519 0.0200 +J5N C11 H1 SINGLE n 1.044 0.0220 0.953 0.0200 +J5N C7 H2 SINGLE n 1.092 0.0100 0.970 0.0108 +J5N C7 H3 SINGLE n 1.092 0.0100 0.970 0.0108 +J5N C6 H4 SINGLE n 1.092 0.0100 0.985 0.0200 +J5N C5 H5 SINGLE n 1.092 0.0100 0.987 0.0183 +J5N C4 H6 SINGLE n 1.092 0.0100 0.987 0.0156 +J5N C39 H7 SINGLE n 1.092 0.0100 0.970 0.0100 +J5N C39 H8 SINGLE n 1.092 0.0100 0.970 0.0100 +J5N C38 H9 SINGLE n 1.092 0.0100 0.983 0.0115 +J5N C38 H10 SINGLE n 1.092 0.0100 0.983 0.0115 +J5N C40 H12 SINGLE n 1.092 0.0100 0.980 0.0200 +J5N C40 H13 SINGLE n 1.092 0.0100 0.980 0.0200 +J5N C40 H14 SINGLE n 1.092 0.0100 0.980 0.0200 +J5N C36 H15 SINGLE n 1.092 0.0100 0.983 0.0115 +J5N C36 H16 SINGLE n 1.092 0.0100 0.983 0.0115 +J5N C35 H17 SINGLE n 1.092 0.0100 0.970 0.0100 +J5N C35 H18 SINGLE n 1.092 0.0100 0.970 0.0100 +J5N C24 H19 SINGLE n 1.085 0.0150 0.940 0.0104 +J5N C23 H20 SINGLE n 1.085 0.0150 0.942 0.0169 +J5N C26 H21 SINGLE n 1.085 0.0150 0.940 0.0104 +J5N C27 H22 SINGLE n 1.085 0.0150 0.942 0.0169 +J5N N19 H23 SINGLE n 1.013 0.0120 0.876 0.0200 +J5N C13 H24 SINGLE n 1.092 0.0100 0.997 0.0100 +J5N C15 H25 SINGLE n 1.092 0.0100 0.982 0.0111 +J5N C15 H26 SINGLE n 1.092 0.0100 0.982 0.0111 +J5N C16 H27 SINGLE n 1.092 0.0100 0.992 0.0164 +J5N C18 H28 SINGLE n 1.092 0.0100 0.972 0.0156 +J5N C18 H29 SINGLE n 1.092 0.0100 0.972 0.0156 +J5N C18 H30 SINGLE n 1.092 0.0100 0.972 0.0156 +J5N C17 H31 SINGLE n 1.092 0.0100 0.972 0.0156 +J5N C17 H32 SINGLE n 1.092 0.0100 0.972 0.0156 +J5N C17 H33 SINGLE n 1.092 0.0100 0.972 0.0156 +J5N O9 H34 SINGLE n 0.972 0.0180 0.839 0.0200 +J5N C3 H35 SINGLE n 1.092 0.0100 0.986 0.0200 +J5N C2 H36 SINGLE n 1.092 0.0100 0.980 0.0188 +J5N C2 H37 SINGLE n 1.092 0.0100 0.980 0.0188 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -194,153 +276,154 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -J5N N1 C12 O14 120.415 1.50 -J5N N1 C12 C13 118.024 2.02 -J5N O14 C12 C13 121.561 1.50 -J5N C11 C10 C3 175.946 2.62 -J5N C10 C11 H1 179.124 1.50 -J5N O8 C7 C6 105.158 1.50 -J5N O8 C7 H2 110.691 1.50 -J5N O8 C7 H3 110.691 1.50 -J5N C6 C7 H2 110.668 1.50 -J5N C6 C7 H3 110.668 1.50 -J5N H2 C7 H3 108.924 1.50 -J5N C5 C6 O9 110.714 3.00 -J5N C5 C6 C7 103.933 1.82 -J5N C5 C6 H4 110.225 1.62 -J5N O9 C6 C7 110.813 3.00 -J5N O9 C6 H4 109.786 2.31 -J5N C7 C6 H4 111.691 1.57 -J5N C5 N1 C2 111.575 2.39 -J5N C5 N1 C12 123.241 3.00 -J5N C2 N1 C12 125.184 3.00 -J5N C4 C5 N1 103.067 1.50 -J5N C4 C5 C6 104.802 1.87 -J5N C4 C5 H5 110.660 1.91 -J5N N1 C5 C6 113.949 2.21 -J5N N1 C5 H5 111.574 1.50 -J5N C6 C5 H5 110.691 1.64 -J5N C3 C4 C5 104.802 1.87 -J5N C3 C4 O8 110.561 1.88 -J5N C3 C4 H6 112.222 1.50 -J5N C5 C4 O8 105.292 1.61 -J5N C5 C4 H6 111.710 2.45 -J5N O8 C4 H6 112.135 1.50 -J5N S30 C29 C28 108.623 3.00 -J5N S30 C29 F33 122.654 3.00 -J5N C28 C29 F33 128.723 1.69 -J5N C31 S30 C29 108.623 3.00 -J5N N34 C31 N32 126.750 1.92 -J5N N34 C31 S30 124.627 3.00 -J5N N32 C31 S30 108.623 3.00 -J5N C35 N34 C39 112.404 1.50 -J5N C35 N34 C31 118.016 2.83 -J5N C39 N34 C31 118.016 2.83 -J5N C38 C39 N34 109.759 1.50 -J5N C38 C39 H7 109.595 1.50 -J5N C38 C39 H8 109.595 1.50 -J5N N34 C39 H7 109.476 1.50 -J5N N34 C39 H8 109.476 1.50 -J5N H7 C39 H8 108.670 1.50 -J5N N37 C38 C39 110.809 1.50 -J5N N37 C38 H9 109.480 1.50 -J5N N37 C38 H10 109.480 1.50 -J5N C39 C38 H9 109.306 1.50 -J5N C39 C38 H10 109.306 1.50 -J5N H9 C38 H10 108.187 1.50 -J5N C40 N37 C36 110.746 1.50 -J5N C40 N37 C38 110.746 1.50 -J5N C36 N37 C38 109.130 1.50 -J5N N37 C40 H12 109.526 1.50 -J5N N37 C40 H13 109.526 1.50 -J5N N37 C40 H14 109.526 1.50 -J5N H12 C40 H13 109.428 1.50 -J5N H12 C40 H14 109.428 1.50 -J5N H13 C40 H14 109.428 1.50 -J5N N37 C36 C35 110.809 1.50 -J5N N37 C36 H15 109.480 1.50 -J5N N37 C36 H16 109.480 1.50 -J5N C35 C36 H15 109.306 1.50 -J5N C35 C36 H16 109.306 1.50 -J5N H15 C36 H16 108.187 1.50 -J5N C36 C35 N34 109.759 1.50 -J5N C36 C35 H17 109.595 1.50 -J5N C36 C35 H18 109.595 1.50 -J5N N34 C35 H17 109.476 1.50 -J5N N34 C35 H18 109.476 1.50 -J5N H17 C35 H18 108.670 1.50 -J5N C31 N32 C28 105.585 1.50 -J5N N32 C28 C25 118.641 1.50 -J5N N32 C28 C29 108.547 1.50 -J5N C25 C28 C29 132.812 2.57 -J5N C26 C25 C28 120.845 1.50 -J5N C26 C25 C24 118.310 1.50 -J5N C28 C25 C24 120.845 1.50 -J5N C25 C24 C23 120.742 1.50 -J5N C25 C24 H19 119.547 1.50 -J5N C23 C24 H19 119.711 1.50 -J5N C22 C23 C24 120.657 1.50 -J5N C22 C23 H20 119.861 1.50 -J5N C24 C23 H20 119.483 1.50 -J5N C27 C26 C25 120.742 1.50 -J5N C27 C26 H21 119.711 1.50 -J5N C25 C26 H21 119.547 1.50 -J5N C26 C27 C22 120.657 1.50 -J5N C26 C27 H22 119.483 1.50 -J5N C22 C27 H22 119.861 1.50 -J5N C27 C22 C20 120.554 2.80 -J5N C27 C22 C23 118.893 1.50 -J5N C20 C22 C23 120.554 2.80 -J5N O21 C20 C22 120.865 1.50 -J5N O21 C20 N19 122.394 1.50 -J5N C22 C20 N19 116.740 1.50 -J5N C20 N19 C13 121.986 2.35 -J5N C20 N19 H23 119.438 1.94 -J5N C13 N19 H23 118.576 1.50 -J5N C12 C13 N19 111.249 2.34 -J5N C12 C13 C15 111.469 2.23 -J5N C12 C13 H24 108.476 1.50 -J5N N19 C13 C15 110.930 1.50 -J5N N19 C13 H24 108.366 1.50 -J5N C15 C13 H24 107.451 1.50 -J5N C13 C15 C16 114.904 1.50 -J5N C13 C15 H25 108.818 1.50 -J5N C13 C15 H26 108.818 1.50 -J5N C16 C15 H25 108.478 1.50 -J5N C16 C15 H26 108.478 1.50 -J5N H25 C15 H26 107.542 1.50 -J5N C15 C16 C18 110.880 1.50 -J5N C15 C16 C17 110.880 1.50 -J5N C15 C16 H27 108.053 1.50 -J5N C18 C16 C17 110.507 1.50 -J5N C18 C16 H27 108.052 1.50 -J5N C17 C16 H27 108.052 1.50 -J5N C16 C18 H28 109.488 1.50 -J5N C16 C18 H29 109.488 1.50 -J5N C16 C18 H30 109.488 1.50 -J5N H28 C18 H29 109.411 1.50 -J5N H28 C18 H30 109.411 1.50 -J5N H29 C18 H30 109.411 1.50 -J5N C16 C17 H31 109.488 1.50 -J5N C16 C17 H32 109.488 1.50 -J5N C16 C17 H33 109.488 1.50 -J5N H31 C17 H32 109.411 1.50 -J5N H31 C17 H33 109.411 1.50 -J5N H32 C17 H33 109.411 1.50 -J5N C6 O9 H34 108.859 2.55 -J5N C4 O8 C7 108.692 2.03 -J5N C10 C3 C4 111.630 2.18 -J5N C10 C3 C2 111.690 2.21 -J5N C10 C3 H35 108.916 2.10 -J5N C4 C3 C2 103.933 1.82 -J5N C4 C3 H35 110.789 1.54 -J5N C2 C3 H35 110.683 1.50 -J5N C3 C2 N1 103.010 1.50 -J5N C3 C2 H36 111.014 1.50 -J5N C3 C2 H37 111.014 1.50 -J5N N1 C2 H36 110.966 1.50 -J5N N1 C2 H37 110.966 1.50 -J5N H36 C2 H37 108.923 1.50 +J5N N1 C12 O14 120.848 1.68 +J5N N1 C12 C13 118.192 1.92 +J5N O14 C12 C13 120.959 1.71 +J5N C11 C10 C3 180.000 3.00 +J5N C10 C11 H1 180.000 3.00 +J5N O8 C7 C6 105.088 1.50 +J5N O8 C7 H2 110.649 1.50 +J5N O8 C7 H3 110.649 1.50 +J5N C6 C7 H2 110.625 1.50 +J5N C6 C7 H3 110.625 1.50 +J5N H2 C7 H3 109.192 1.50 +J5N C5 C6 O9 111.011 3.00 +J5N C5 C6 C7 103.181 3.00 +J5N C5 C6 H4 110.444 3.00 +J5N O9 C6 C7 111.703 3.00 +J5N O9 C6 H4 109.961 3.00 +J5N C7 C6 H4 111.209 3.00 +J5N C5 N1 C2 111.818 1.50 +J5N C5 N1 C12 122.555 3.00 +J5N C2 N1 C12 125.627 3.00 +J5N C4 C5 N1 103.112 1.50 +J5N C4 C5 C6 104.797 3.00 +J5N C4 C5 H5 111.716 1.50 +J5N N1 C5 C6 114.000 3.00 +J5N N1 C5 H5 111.459 1.50 +J5N C6 C5 H5 112.817 3.00 +J5N C3 C4 C5 105.405 1.50 +J5N C3 C4 O8 110.424 2.86 +J5N C3 C4 H6 112.318 1.50 +J5N C5 C4 O8 105.533 1.66 +J5N C5 C4 H6 111.329 1.50 +J5N O8 C4 H6 112.156 1.50 +J5N S30 C29 C28 109.491 3.00 +J5N S30 C29 F33 121.361 1.50 +J5N C28 C29 F33 129.148 2.22 +J5N C31 S30 C29 97.914 1.50 +J5N N34 C31 N32 124.712 1.50 +J5N N34 C31 S30 122.387 1.50 +J5N N32 C31 S30 112.901 1.50 +J5N C35 N34 C39 115.825 1.50 +J5N C35 N34 C31 122.088 3.00 +J5N C39 N34 C31 122.088 3.00 +J5N C38 C39 N34 110.164 1.50 +J5N C38 C39 H7 109.580 1.50 +J5N C38 C39 H8 109.580 1.50 +J5N N34 C39 H7 108.161 2.36 +J5N N34 C39 H8 108.161 2.36 +J5N H7 C39 H8 108.841 1.50 +J5N N37 C38 C39 110.809 1.50 +J5N N37 C38 H9 109.438 1.50 +J5N N37 C38 H10 109.438 1.50 +J5N C39 C38 H9 109.381 1.50 +J5N C39 C38 H10 109.381 1.50 +J5N H9 C38 H10 108.210 1.50 +J5N C40 N37 C36 110.681 1.50 +J5N C40 N37 C38 110.681 1.50 +J5N C36 N37 C38 109.327 1.83 +J5N N37 C40 H12 109.514 1.50 +J5N N37 C40 H13 109.514 1.50 +J5N N37 C40 H14 109.514 1.50 +J5N H12 C40 H13 109.444 1.72 +J5N H12 C40 H14 109.444 1.72 +J5N H13 C40 H14 109.444 1.72 +J5N N37 C36 C35 110.809 1.50 +J5N N37 C36 H15 109.438 1.50 +J5N N37 C36 H16 109.438 1.50 +J5N C35 C36 H15 109.381 1.50 +J5N C35 C36 H16 109.381 1.50 +J5N H15 C36 H16 108.210 1.50 +J5N C36 C35 N34 110.164 1.50 +J5N C36 C35 H17 109.580 1.50 +J5N C36 C35 H18 109.580 1.50 +J5N N34 C35 H17 108.161 2.36 +J5N N34 C35 H18 108.161 2.36 +J5N H17 C35 H18 108.841 1.50 +J5N C31 N32 C28 109.663 1.50 +J5N N32 C28 C25 120.279 2.10 +J5N N32 C28 C29 110.030 3.00 +J5N C25 C28 C29 129.690 3.00 +J5N C26 C25 C28 120.848 1.59 +J5N C26 C25 C24 118.304 1.50 +J5N C28 C25 C24 120.848 1.59 +J5N C25 C24 C23 120.760 1.50 +J5N C25 C24 H19 119.568 1.50 +J5N C23 C24 H19 119.672 1.50 +J5N C22 C23 C24 120.620 1.50 +J5N C22 C23 H20 119.836 1.50 +J5N C24 C23 H20 119.544 1.50 +J5N C27 C26 C25 120.760 1.50 +J5N C27 C26 H21 119.672 1.50 +J5N C25 C26 H21 119.568 1.50 +J5N C26 C27 C22 120.620 1.50 +J5N C26 C27 H22 119.544 1.50 +J5N C22 C27 H22 119.836 1.50 +J5N C27 C22 C20 120.532 3.00 +J5N C27 C22 C23 118.936 1.50 +J5N C20 C22 C23 120.532 3.00 +J5N O21 C20 C22 120.984 1.50 +J5N O21 C20 N19 122.301 1.57 +J5N C22 C20 N19 116.715 1.52 +J5N C20 N19 C13 121.936 2.70 +J5N C20 N19 H23 119.455 3.00 +J5N C13 N19 H23 118.609 3.00 +J5N C12 C13 N19 110.007 1.50 +J5N C12 C13 C15 110.813 3.00 +J5N C12 C13 H24 108.905 1.50 +J5N N19 C13 C15 110.937 2.69 +J5N N19 C13 H24 108.966 1.50 +J5N C15 C13 H24 108.670 1.50 +J5N C13 C15 C16 115.127 1.50 +J5N C13 C15 H25 108.517 1.50 +J5N C13 C15 H26 108.517 1.50 +J5N C16 C15 H25 108.390 1.50 +J5N C16 C15 H26 108.390 1.50 +J5N H25 C15 H26 107.673 3.00 +J5N C15 C16 C18 110.898 3.00 +J5N C15 C16 C17 110.898 3.00 +J5N C15 C16 H27 108.090 1.50 +J5N C18 C16 C17 110.647 1.82 +J5N C18 C16 H27 107.962 1.81 +J5N C17 C16 H27 107.962 1.81 +J5N C16 C18 H28 109.527 1.50 +J5N C16 C18 H29 109.527 1.50 +J5N C16 C18 H30 109.527 1.50 +J5N H28 C18 H29 109.390 1.50 +J5N H28 C18 H30 109.390 1.50 +J5N H29 C18 H30 109.390 1.50 +J5N C16 C17 H31 109.527 1.50 +J5N C16 C17 H32 109.527 1.50 +J5N C16 C17 H33 109.527 1.50 +J5N H31 C17 H32 109.390 1.50 +J5N H31 C17 H33 109.390 1.50 +J5N H32 C17 H33 109.390 1.50 +J5N C6 O9 H34 108.953 3.00 +J5N C4 O8 C7 108.996 2.81 +J5N C10 C3 C4 112.189 3.00 +J5N C10 C3 C2 111.454 3.00 +J5N C10 C3 H35 108.982 1.88 +J5N C4 C3 C2 103.864 3.00 +J5N C4 C3 H35 110.790 2.44 +J5N C2 C3 H35 110.928 1.99 +J5N C3 C2 N1 103.059 1.50 +J5N C3 C2 H36 111.027 1.50 +J5N C3 C2 H37 111.027 1.50 +J5N N1 C2 H36 111.113 1.50 +J5N N1 C2 H37 111.113 1.50 +J5N H36 C2 H37 108.991 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -351,46 +434,46 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -J5N sp2_sp3_28 O14 C12 C13 N19 180.000 10.0 6 -J5N sp2_sp2_19 O14 C12 N1 C5 0.000 5.0 2 -J5N const_24 N34 C31 S30 C29 180.000 10.0 2 -J5N sp2_sp2_1 N32 C31 N34 C35 180.000 5.0 2 -J5N const_26 N34 C31 N32 C28 180.000 10.0 2 -J5N sp2_sp3_13 C35 N34 C39 C38 0.000 10.0 6 -J5N sp2_sp3_7 C39 N34 C35 C36 0.000 10.0 6 -J5N sp3_sp3_49 N37 C38 C39 N34 60.000 10.0 3 -J5N sp3_sp3_44 C39 C38 N37 C40 60.000 10.0 3 -J5N sp3_sp3_74 H12 C40 N37 C36 -60.000 10.0 3 -J5N sp3_sp3_38 C35 C36 N37 C40 180.000 10.0 3 -J5N sp3_sp3_28 N34 C35 C36 N37 -60.000 10.0 3 -J5N const_28 C25 C28 N32 C31 180.000 10.0 2 -J5N other_tor_1 C3 C10 C11 H1 180.000 10.0 1 -J5N sp2_sp2_6 C26 C25 C28 N32 0.000 5.0 2 -J5N const_33 C23 C24 C25 C26 0.000 10.0 2 -J5N const_sp2_sp2_3 C28 C25 C26 C27 180.000 5.0 2 -J5N const_17 C22 C23 C24 C25 0.000 10.0 2 -J5N const_15 C20 C22 C23 C24 180.000 10.0 2 -J5N const_sp2_sp2_5 C25 C26 C27 C22 0.000 5.0 2 -J5N const_11 C20 C22 C27 C26 180.000 10.0 2 -J5N sp2_sp2_11 O21 C20 C22 C27 0.000 5.0 2 -J5N sp2_sp2_15 O21 C20 N19 C13 0.000 5.0 2 -J5N sp2_sp3_31 C20 N19 C13 C12 0.000 10.0 6 -J5N sp3_sp3_91 C12 C13 C15 C16 180.000 10.0 3 -J5N sp3_sp3_101 C13 C15 C16 C18 -60.000 10.0 3 -J5N sp3_sp3_109 C15 C16 C18 H28 180.000 10.0 3 -J5N sp3_sp3_121 C15 C16 C17 H31 60.000 10.0 3 -J5N sp3_sp3_20 N1 C2 C3 C10 60.000 10.0 3 -J5N sp3_sp3_58 C6 C7 O8 C4 60.000 10.0 3 -J5N sp3_sp3_85 O9 C6 C7 O8 60.000 10.0 3 -J5N sp3_sp3_79 C5 C6 O9 H34 180.000 10.0 3 -J5N sp3_sp3_65 C4 C5 C6 O9 60.000 10.0 3 -J5N sp2_sp3_22 C12 N1 C2 C3 180.000 10.0 6 -J5N sp2_sp3_4 C12 N1 C5 C4 180.000 10.0 6 -J5N sp3_sp3_1 C3 C4 C5 N1 -60.000 10.0 3 -J5N sp3_sp3_62 C3 C4 O8 C7 180.000 10.0 3 -J5N sp3_sp3_13 C10 C3 C4 C5 -60.000 10.0 3 -J5N const_22 F33 C29 S30 C31 180.000 10.0 2 -J5N const_30 N32 C28 C29 F33 180.000 10.0 2 +J5N sp2_sp3_1 O14 C12 C13 N19 180.000 20.0 6 +J5N sp2_sp2_1 O14 C12 N1 C5 0.000 5.0 2 +J5N const_0 N34 C31 S30 C29 180.000 0.0 1 +J5N sp2_sp2_2 N32 C31 N34 C35 180.000 5.0 2 +J5N const_1 N34 C31 N32 C28 180.000 0.0 1 +J5N sp2_sp3_2 C35 N34 C39 C38 0.000 20.0 6 +J5N sp2_sp3_3 C39 N34 C35 C36 0.000 20.0 6 +J5N sp3_sp3_1 N37 C38 C39 N34 60.000 10.0 3 +J5N sp3_sp3_2 C39 C38 N37 C40 60.000 10.0 3 +J5N sp3_sp3_3 H12 C40 N37 C36 -60.000 10.0 3 +J5N sp3_sp3_4 C35 C36 N37 C40 180.000 10.0 3 +J5N sp3_sp3_5 N34 C35 C36 N37 -60.000 10.0 3 +J5N const_2 C25 C28 N32 C31 180.000 0.0 1 +J5N sp2_sp2_3 C26 C25 C28 N32 0.000 5.0 2 +J5N const_3 C23 C24 C25 C26 0.000 0.0 1 +J5N const_4 C28 C25 C26 C27 180.000 0.0 1 +J5N const_5 C22 C23 C24 C25 0.000 0.0 1 +J5N const_6 C20 C22 C23 C24 180.000 0.0 1 +J5N const_7 C25 C26 C27 C22 0.000 0.0 1 +J5N const_8 C20 C22 C27 C26 180.000 0.0 1 +J5N sp2_sp2_4 O21 C20 C22 C27 0.000 5.0 2 +J5N sp2_sp2_5 O21 C20 N19 C13 0.000 5.0 2 +J5N sp2_sp3_4 C20 N19 C13 C12 0.000 20.0 6 +J5N sp3_sp3_6 C12 C13 C15 C16 180.000 10.0 3 +J5N sp3_sp3_7 C13 C15 C16 C18 -60.000 10.0 3 +J5N sp3_sp3_8 C15 C16 C18 H28 180.000 10.0 3 +J5N sp3_sp3_9 C15 C16 C17 H31 60.000 10.0 3 +J5N sp3_sp3_10 N1 C2 C3 C10 60.000 10.0 3 +J5N sp3_sp3_11 C6 C7 O8 C4 60.000 10.0 3 +J5N sp3_sp3_12 O9 C6 C7 O8 60.000 10.0 3 +J5N sp3_sp3_13 C5 C6 O9 H34 180.000 10.0 3 +J5N sp3_sp3_14 C4 C5 C6 O9 60.000 10.0 3 +J5N sp2_sp3_5 C12 N1 C2 C3 180.000 20.0 6 +J5N sp2_sp3_6 C12 N1 C5 C4 180.000 20.0 6 +J5N sp3_sp3_15 C3 C4 C5 N1 -60.000 10.0 3 +J5N sp3_sp3_16 C3 C4 O8 C7 180.000 10.0 3 +J5N sp3_sp3_17 C10 C3 C4 C5 -60.000 10.0 3 +J5N const_9 F33 C29 S30 C31 180.000 0.0 1 +J5N const_10 N32 C28 C29 F33 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -399,72 +482,112 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -J5N chir_1 C6 O9 C7 C5 negative -J5N chir_2 C5 N1 C4 C6 negative -J5N chir_3 C4 O8 C5 C3 negative -J5N chir_4 N37 C36 C38 C40 both -J5N chir_5 C13 N19 C12 C15 positive -J5N chir_6 C16 C15 C18 C17 both -J5N chir_7 C3 C4 C2 C10 negative +J5N chir_1 C6 O9 C7 C5 negative +J5N chir_2 C5 N1 C4 C6 negative +J5N chir_3 C4 O8 C5 C3 negative +J5N chir_4 C13 N19 C12 C15 positive +J5N chir_5 C3 C4 C2 C10 negative +J5N chir_6 N37 C36 C38 C40 both +J5N chir_7 C16 C15 C18 C17 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -J5N plan-1 C25 0.020 -J5N plan-1 C28 0.020 -J5N plan-1 C29 0.020 -J5N plan-1 C31 0.020 -J5N plan-1 F33 0.020 -J5N plan-1 N32 0.020 -J5N plan-1 N34 0.020 -J5N plan-1 S30 0.020 -J5N plan-2 C20 0.020 -J5N plan-2 C22 0.020 -J5N plan-2 C23 0.020 -J5N plan-2 C24 0.020 -J5N plan-2 C25 0.020 -J5N plan-2 C26 0.020 -J5N plan-2 C27 0.020 -J5N plan-2 C28 0.020 -J5N plan-2 H19 0.020 -J5N plan-2 H20 0.020 -J5N plan-2 H21 0.020 -J5N plan-2 H22 0.020 -J5N plan-3 C12 0.020 -J5N plan-3 C13 0.020 -J5N plan-3 N1 0.020 -J5N plan-3 O14 0.020 -J5N plan-4 C12 0.020 -J5N plan-4 C2 0.020 -J5N plan-4 C5 0.020 -J5N plan-4 N1 0.020 -J5N plan-5 C20 0.020 -J5N plan-5 C22 0.020 -J5N plan-5 N19 0.020 -J5N plan-5 O21 0.020 -J5N plan-6 C13 0.020 -J5N plan-6 C20 0.020 -J5N plan-6 H23 0.020 -J5N plan-6 N19 0.020 +J5N plan-1 C25 0.020 +J5N plan-1 C28 0.020 +J5N plan-1 C29 0.020 +J5N plan-1 C31 0.020 +J5N plan-1 F33 0.020 +J5N plan-1 N32 0.020 +J5N plan-1 N34 0.020 +J5N plan-1 S30 0.020 +J5N plan-2 C20 0.020 +J5N plan-2 C22 0.020 +J5N plan-2 C23 0.020 +J5N plan-2 C24 0.020 +J5N plan-2 C25 0.020 +J5N plan-2 C26 0.020 +J5N plan-2 C27 0.020 +J5N plan-2 C28 0.020 +J5N plan-2 H19 0.020 +J5N plan-2 H20 0.020 +J5N plan-2 H21 0.020 +J5N plan-2 H22 0.020 +J5N plan-3 C12 0.020 +J5N plan-3 C13 0.020 +J5N plan-3 N1 0.020 +J5N plan-3 O14 0.020 +J5N plan-4 C12 0.020 +J5N plan-4 C2 0.020 +J5N plan-4 C5 0.020 +J5N plan-4 N1 0.020 +J5N plan-5 C31 0.020 +J5N plan-5 C35 0.020 +J5N plan-5 C39 0.020 +J5N plan-5 N34 0.020 +J5N plan-6 C20 0.020 +J5N plan-6 C22 0.020 +J5N plan-6 N19 0.020 +J5N plan-6 O21 0.020 +J5N plan-7 C13 0.020 +J5N plan-7 C20 0.020 +J5N plan-7 H23 0.020 +J5N plan-7 N19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +J5N ring-1 C29 YES +J5N ring-1 S30 YES +J5N ring-1 C31 YES +J5N ring-1 N32 YES +J5N ring-1 C28 YES +J5N ring-2 N34 NO +J5N ring-2 C39 NO +J5N ring-2 C38 NO +J5N ring-2 N37 NO +J5N ring-2 C36 NO +J5N ring-2 C35 NO +J5N ring-3 C25 YES +J5N ring-3 C24 YES +J5N ring-3 C23 YES +J5N ring-3 C26 YES +J5N ring-3 C27 YES +J5N ring-3 C22 YES +J5N ring-4 C7 NO +J5N ring-4 C6 NO +J5N ring-4 C5 NO +J5N ring-4 C4 NO +J5N ring-4 O8 NO +J5N ring-5 N1 NO +J5N ring-5 C5 NO +J5N ring-5 C4 NO +J5N ring-5 C3 NO +J5N ring-5 C2 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -J5N InChI InChI 1.03 InChI=1S/C29H36FN5O4S/c1-5-18-15-35(24-22(36)16-39-25(18)24)28(38)21(14-17(2)3)31-27(37)20-8-6-19(7-9-20)23-26(30)40-29(32-23)34-12-10-33(4)11-13-34/h1,6-9,17-18,21-22,24-25,36H,10-16H2,2-4H3,(H,31,37)/t18-,21+,22+,24-,25-/m1/s1 -J5N InChIKey InChI 1.03 LXQZJMLAONLFAB-KFGZMKLQSA-N -J5N SMILES_CANONICAL CACTVS 3.385 CC(C)C[C@H](NC(=O)c1ccc(cc1)c2nc(sc2F)N3CCN(C)CC3)C(=O)N4C[C@@H](C#C)[C@H]5OC[C@H](O)[C@@H]45 -J5N SMILES CACTVS 3.385 CC(C)C[CH](NC(=O)c1ccc(cc1)c2nc(sc2F)N3CCN(C)CC3)C(=O)N4C[CH](C#C)[CH]5OC[CH](O)[CH]45 -J5N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC(C)C[C@@H](C(=O)N1C[C@H]([C@@H]2[C@H]1[C@H](CO2)O)C#C)NC(=O)c3ccc(cc3)c4c(sc(n4)N5CCN(CC5)C)F -J5N SMILES "OpenEye OEToolkits" 2.0.6 CC(C)CC(C(=O)N1CC(C2C1C(CO2)O)C#C)NC(=O)c3ccc(cc3)c4c(sc(n4)N5CCN(CC5)C)F +J5N InChI InChI 1.03 "InChI=1S/C29H36FN5O4S/c1-5-18-15-35(24-22(36)16-39-25(18)24)28(38)21(14-17(2)3)31-27(37)20-8-6-19(7-9-20)23-26(30)40-29(32-23)34-12-10-33(4)11-13-34/h1,6-9,17-18,21-22,24-25,36H,10-16H2,2-4H3,(H,31,37)/t18-,21+,22+,24-,25-/m1/s1" +J5N InChIKey InChI 1.03 LXQZJMLAONLFAB-KFGZMKLQSA-N +J5N SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](NC(=O)c1ccc(cc1)c2nc(sc2F)N3CCN(C)CC3)C(=O)N4C[C@@H](C#C)[C@H]5OC[C@H](O)[C@@H]45" +J5N SMILES CACTVS 3.385 "CC(C)C[CH](NC(=O)c1ccc(cc1)c2nc(sc2F)N3CCN(C)CC3)C(=O)N4C[CH](C#C)[CH]5OC[CH](O)[CH]45" +J5N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C[C@@H](C(=O)N1C[C@H]([C@@H]2[C@H]1[C@H](CO2)O)C#C)NC(=O)c3ccc(cc3)c4c(sc(n4)N5CCN(CC5)C)F" +J5N SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CC(C(=O)N1CC(C2C1C(CO2)O)C#C)NC(=O)c3ccc(cc3)c4c(sc(n4)N5CCN(CC5)C)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -J5N acedrg 243 "dictionary generator" -J5N acedrg_database 11 "data source" -J5N rdkit 2017.03.2 "Chemoinformatics tool" -J5N refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J5N acedrg 326 "dictionary generator" +J5N acedrg_database 12 "data source" +J5N rdkit 2023.03.3 "Chemoinformatics tool" +J5N servalcat 0.4.120 'optimization tool' diff --git a/j/J5V.cif b/j/J5V.cif index 535ca7819..02ce205da 100644 --- a/j/J5V.cif +++ b/j/J5V.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,77 +7,108 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -J5V J5V N-(3-phenylprop-2-yn-1-yl)acetamide NON-POLYMER 24 13 . -# +J5V J5V "N-(3-phenylprop-2-yn-1-yl)acetamide" NON-POLYMER 24 13 . + data_comp_J5V -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -J5V C4 C CSP 0 14.373 55.023 25.610 -J5V C5 C CR6 0 15.470 54.997 26.542 -J5V C6 C CR16 0 16.787 54.894 26.088 -J5V C7 C CR16 0 17.840 54.869 26.990 -J5V C8 C CR16 0 17.596 54.946 28.347 -J5V C10 C CR16 0 15.237 55.074 27.918 -J5V O O O 0 14.251 55.776 21.778 -J5V C1 C C 0 13.689 54.685 21.688 -J5V C C CH3 0 13.951 53.764 20.539 -J5V N N NH1 0 12.813 54.255 22.608 -J5V C2 C CH2 0 12.437 55.024 23.790 -J5V C3 C CSP 0 13.502 55.025 24.796 -J5V C9 C CR16 0 16.298 55.048 28.810 -J5V H1 H H 0 16.962 54.841 25.165 -J5V H2 H H 0 18.727 54.799 26.675 -J5V H3 H H 0 18.316 54.929 28.958 -J5V H4 H H 0 14.356 55.144 28.241 -J5V H5 H H 0 14.635 54.145 19.965 -J5V H6 H H 0 13.135 53.640 20.028 -J5V H7 H H 0 14.255 52.905 20.873 -J5V H8 H H 0 12.441 53.470 22.502 -J5V H9 H H 0 11.617 54.635 24.182 -J5V H10 H H 0 12.235 55.955 23.524 -J5V H11 H H 0 16.132 55.101 29.738 +J5V C4 C1 C CSP 0 14.424 55.011 25.576 +J5V C5 C2 C CR6 0 15.507 55.000 26.533 +J5V C6 C3 C CR16 0 16.829 54.903 26.107 +J5V C7 C4 C CR16 0 17.859 54.894 27.029 +J5V C8 C5 C CR16 0 17.588 54.979 28.375 +J5V C10 C6 C CR16 0 15.246 55.086 27.898 +J5V O O1 O O 0 14.216 55.723 21.733 +J5V C1 C7 C C 0 13.596 54.645 21.663 +J5V C C8 C CH3 0 13.792 53.710 20.483 +J5V N N1 N NH1 0 12.723 54.244 22.620 +J5V C2 C9 C CH2 0 12.426 55.030 23.810 +J5V C3 C10 C CSP 0 13.525 55.020 24.782 +J5V C9 C11 C CR16 0 16.288 55.075 28.809 +J5V H1 H1 H H 0 17.022 54.844 25.186 +J5V H2 H2 H H 0 18.754 54.828 26.732 +J5V H3 H3 H H 0 18.295 54.972 29.000 +J5V H4 H4 H H 0 14.357 55.152 28.204 +J5V H5 H5 H H 0 14.428 54.098 19.863 +J5V H6 H6 H H 0 12.945 53.576 20.031 +J5V H7 H7 H H 0 14.128 52.857 20.796 +J5V H8 H8 H H 0 12.303 53.479 22.543 +J5V H9 H9 H H 0 11.618 54.666 24.232 +J5V H10 H10 H H 0 12.241 55.955 23.539 +J5V H11 H11 H H 0 16.103 55.133 29.733 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J5V C4 C(C[6a]C[6a]2)(CC) +J5V C5 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +J5V C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J5V C7 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +J5V C8 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +J5V C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J5V O O(CCN) +J5V C1 C(CH3)(NCH)(O) +J5V C C(CNO)(H)3 +J5V N N(CCHH)(CCO)(H) +J5V C2 C(NCH)(CC)(H)2 +J5V C3 C(CC[6a])(CHHN) +J5V C9 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +J5V H1 H(C[6a]C[6a]2) +J5V H2 H(C[6a]C[6a]2) +J5V H3 H(C[6a]C[6a]2) +J5V H4 H(C[6a]C[6a]2) +J5V H5 H(CCHH) +J5V H6 H(CCHH) +J5V H7 H(CCHH) +J5V H8 H(NCC) +J5V H9 H(CCHN) +J5V H10 H(CCHN) +J5V H11 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -J5V C1 C SINGLE n 1.495 0.0100 1.495 0.0100 -J5V O C1 DOUBLE n 1.229 0.0102 1.229 0.0102 -J5V C1 N SINGLE n 1.336 0.0126 1.336 0.0126 -J5V N C2 SINGLE n 1.457 0.0128 1.457 0.0128 -J5V C2 C3 SINGLE n 1.464 0.0133 1.464 0.0133 -J5V C4 C3 TRIPLE n 1.192 0.0100 1.192 0.0100 -J5V C4 C5 SINGLE n 1.440 0.0134 1.440 0.0134 -J5V C5 C6 DOUBLE y 1.393 0.0111 1.393 0.0111 -J5V C6 C7 SINGLE y 1.383 0.0100 1.383 0.0100 -J5V C5 C10 SINGLE y 1.393 0.0111 1.393 0.0111 -J5V C7 C8 DOUBLE y 1.376 0.0124 1.376 0.0124 -J5V C10 C9 DOUBLE y 1.383 0.0100 1.383 0.0100 -J5V C8 C9 SINGLE y 1.376 0.0135 1.376 0.0135 -J5V C6 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -J5V C7 H2 SINGLE n 1.082 0.0130 0.944 0.0150 -J5V C8 H3 SINGLE n 1.082 0.0130 0.944 0.0161 -J5V C10 H4 SINGLE n 1.082 0.0130 0.941 0.0168 -J5V C H5 SINGLE n 1.089 0.0100 0.971 0.0140 -J5V C H6 SINGLE n 1.089 0.0100 0.971 0.0140 -J5V C H7 SINGLE n 1.089 0.0100 0.971 0.0140 -J5V N H8 SINGLE n 1.016 0.0100 0.874 0.0200 -J5V C2 H9 SINGLE n 1.089 0.0100 0.989 0.0100 -J5V C2 H10 SINGLE n 1.089 0.0100 0.989 0.0100 -J5V C9 H11 SINGLE n 1.082 0.0130 0.944 0.0150 +J5V C1 C SINGLE n 1.511 0.0200 1.511 0.0200 +J5V O C1 DOUBLE n 1.238 0.0200 1.238 0.0200 +J5V C1 N SINGLE n 1.337 0.0165 1.337 0.0165 +J5V N C2 SINGLE n 1.455 0.0100 1.455 0.0100 +J5V C2 C3 SINGLE n 1.467 0.0100 1.467 0.0100 +J5V C4 C3 TRIPLE n 1.199 0.0104 1.199 0.0104 +J5V C4 C5 SINGLE n 1.446 0.0100 1.446 0.0100 +J5V C5 C6 DOUBLE y 1.392 0.0124 1.392 0.0124 +J5V C6 C7 SINGLE y 1.383 0.0124 1.383 0.0124 +J5V C5 C10 SINGLE y 1.392 0.0124 1.392 0.0124 +J5V C7 C8 DOUBLE y 1.376 0.0151 1.376 0.0151 +J5V C10 C9 DOUBLE y 1.383 0.0124 1.383 0.0124 +J5V C8 C9 SINGLE y 1.375 0.0170 1.375 0.0170 +J5V C6 H1 SINGLE n 1.085 0.0150 0.943 0.0163 +J5V C7 H2 SINGLE n 1.085 0.0150 0.945 0.0183 +J5V C8 H3 SINGLE n 1.085 0.0150 0.944 0.0170 +J5V C10 H4 SINGLE n 1.085 0.0150 0.943 0.0163 +J5V C H5 SINGLE n 1.092 0.0100 0.969 0.0173 +J5V C H6 SINGLE n 1.092 0.0100 0.969 0.0173 +J5V C H7 SINGLE n 1.092 0.0100 0.969 0.0173 +J5V N H8 SINGLE n 1.013 0.0120 0.873 0.0200 +J5V C2 H9 SINGLE n 1.092 0.0100 0.981 0.0140 +J5V C2 H10 SINGLE n 1.092 0.0100 0.981 0.0140 +J5V C9 H11 SINGLE n 1.085 0.0150 0.945 0.0183 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -86,44 +116,45 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -J5V C3 C4 C5 177.148 2.11 -J5V C4 C5 C6 120.667 1.50 -J5V C4 C5 C10 120.667 1.50 -J5V C6 C5 C10 118.666 1.50 -J5V C5 C6 C7 120.307 1.50 -J5V C5 C6 H1 119.875 1.50 -J5V C7 C6 H1 119.818 1.50 -J5V C6 C7 C8 120.334 1.50 -J5V C6 C7 H2 119.787 1.50 -J5V C8 C7 H2 119.878 1.50 -J5V C7 C8 C9 120.052 1.50 -J5V C7 C8 H3 119.974 1.50 -J5V C9 C8 H3 119.974 1.50 -J5V C5 C10 C9 120.307 1.50 -J5V C5 C10 H4 119.875 1.50 -J5V C9 C10 H4 119.818 1.50 -J5V C C1 O 121.938 1.50 -J5V C C1 N 116.326 1.50 -J5V O C1 N 121.744 1.50 -J5V C1 C H5 109.678 1.50 -J5V C1 C H6 109.678 1.50 -J5V C1 C H7 109.678 1.50 -J5V H5 C H6 109.365 1.50 -J5V H5 C H7 109.365 1.50 -J5V H6 C H7 109.365 1.50 -J5V C1 N C2 122.170 2.35 -J5V C1 N H8 119.072 1.50 -J5V C2 N H8 118.758 2.23 -J5V N C2 C3 111.532 1.60 -J5V N C2 H9 109.150 1.50 -J5V N C2 H10 109.150 1.50 -J5V C3 C2 H9 109.370 1.50 -J5V C3 C2 H10 109.370 1.50 -J5V H9 C2 H10 107.977 1.50 -J5V C2 C3 C4 180.000 3.00 -J5V C10 C9 C8 120.334 1.50 -J5V C10 C9 H11 119.787 1.50 -J5V C8 C9 H11 119.878 1.50 +J5V C3 C4 C5 180.000 3.00 +J5V C4 C5 C6 120.618 1.50 +J5V C4 C5 C10 120.618 1.50 +J5V C6 C5 C10 118.763 1.50 +J5V C5 C6 C7 120.207 1.50 +J5V C5 C6 H1 119.917 1.50 +J5V C7 C6 H1 119.876 1.50 +J5V C6 C7 C8 120.377 1.50 +J5V C6 C7 H2 119.757 1.50 +J5V C8 C7 H2 119.867 1.50 +J5V C7 C8 C9 120.069 1.50 +J5V C7 C8 H3 119.966 1.50 +J5V C9 C8 H3 119.966 1.50 +J5V C5 C10 C9 120.207 1.50 +J5V C5 C10 H4 119.917 1.50 +J5V C9 C10 H4 119.876 1.50 +J5V C C1 O 121.852 1.50 +J5V C C1 N 116.452 1.50 +J5V O C1 N 121.696 1.54 +J5V C1 C H5 109.595 1.53 +J5V C1 C H6 109.595 1.53 +J5V C1 C H7 109.595 1.53 +J5V H5 C H6 109.363 2.66 +J5V H5 C H7 109.363 2.66 +J5V H6 C H7 109.363 2.66 +J5V C1 N C2 121.904 1.50 +J5V C1 N H8 119.128 3.00 +J5V C2 N H8 118.968 3.00 +J5V N C2 C3 111.971 2.90 +J5V N C2 H9 108.547 1.50 +J5V N C2 H10 108.547 1.50 +J5V C3 C2 H9 109.212 1.50 +J5V C3 C2 H10 109.212 1.50 +J5V H9 C2 H10 108.247 1.97 +J5V C2 C3 C4 180.000 3.00 +J5V C10 C9 C8 120.377 1.50 +J5V C10 C9 H11 119.757 1.50 +J5V C8 C9 H11 119.867 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -134,62 +165,74 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -J5V other_tor_2 C3 C4 C5 C6 90.000 10.0 1 -J5V other_tor_1 C2 C3 C4 C5 180.000 10.0 1 -J5V sp3_sp3_1 C4 C3 C2 N 180.000 10.0 3 -J5V const_sp2_sp2_3 C4 C5 C6 C7 180.000 5.0 2 -J5V const_22 C9 C10 C5 C4 180.000 10.0 2 -J5V const_sp2_sp2_5 C5 C6 C7 C8 0.000 5.0 2 -J5V const_sp2_sp2_9 C6 C7 C8 C9 0.000 5.0 2 -J5V const_13 C7 C8 C9 C10 0.000 10.0 2 -J5V const_17 C5 C10 C9 C8 0.000 10.0 2 -J5V sp2_sp3_1 O C1 C H5 0.000 10.0 6 -J5V sp2_sp2_1 C C1 N C2 180.000 5.0 2 -J5V sp2_sp3_8 C1 N C2 C3 120.000 10.0 6 +J5V const_0 C4 C5 C6 C7 180.000 0.0 1 +J5V const_1 C9 C10 C5 C4 180.000 0.0 1 +J5V const_2 C5 C6 C7 C8 0.000 0.0 1 +J5V const_3 C6 C7 C8 C9 0.000 0.0 1 +J5V const_4 C7 C8 C9 C10 0.000 0.0 1 +J5V const_5 C5 C10 C9 C8 0.000 0.0 1 +J5V sp2_sp3_1 O C1 C H5 0.000 20.0 6 +J5V sp2_sp2_1 C C1 N C2 180.000 5.0 2 +J5V sp2_sp3_2 C1 N C2 C3 120.000 20.0 6 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -J5V plan-1 C10 0.020 -J5V plan-1 C4 0.020 -J5V plan-1 C5 0.020 -J5V plan-1 C6 0.020 -J5V plan-1 C7 0.020 -J5V plan-1 C8 0.020 -J5V plan-1 C9 0.020 -J5V plan-1 H1 0.020 -J5V plan-1 H11 0.020 -J5V plan-1 H2 0.020 -J5V plan-1 H3 0.020 -J5V plan-1 H4 0.020 -J5V plan-2 C 0.020 -J5V plan-2 C1 0.020 -J5V plan-2 N 0.020 -J5V plan-2 O 0.020 -J5V plan-3 C1 0.020 -J5V plan-3 C2 0.020 -J5V plan-3 H8 0.020 -J5V plan-3 N 0.020 +J5V plan-1 C10 0.020 +J5V plan-1 C4 0.020 +J5V plan-1 C5 0.020 +J5V plan-1 C6 0.020 +J5V plan-1 C7 0.020 +J5V plan-1 C8 0.020 +J5V plan-1 C9 0.020 +J5V plan-1 H1 0.020 +J5V plan-1 H11 0.020 +J5V plan-1 H2 0.020 +J5V plan-1 H3 0.020 +J5V plan-1 H4 0.020 +J5V plan-2 C 0.020 +J5V plan-2 C1 0.020 +J5V plan-2 N 0.020 +J5V plan-2 O 0.020 +J5V plan-3 C1 0.020 +J5V plan-3 C2 0.020 +J5V plan-3 H8 0.020 +J5V plan-3 N 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +J5V ring-1 C5 YES +J5V ring-1 C6 YES +J5V ring-1 C7 YES +J5V ring-1 C8 YES +J5V ring-1 C10 YES +J5V ring-1 C9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -J5V SMILES ACDLabs 12.01 C(c1ccccc1)#CCNC(=O)C -J5V InChI InChI 1.03 InChI=1S/C11H11NO/c1-10(13)12-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,9H2,1H3,(H,12,13) -J5V InChIKey InChI 1.03 MEDMJWLHQZDCBX-UHFFFAOYSA-N -J5V SMILES_CANONICAL CACTVS 3.385 CC(=O)NCC#Cc1ccccc1 -J5V SMILES CACTVS 3.385 CC(=O)NCC#Cc1ccccc1 -J5V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC(=O)NCC#Cc1ccccc1 -J5V SMILES "OpenEye OEToolkits" 2.0.6 CC(=O)NCC#Cc1ccccc1 +J5V SMILES ACDLabs 12.01 "C(c1ccccc1)#CCNC(=O)C" +J5V InChI InChI 1.03 "InChI=1S/C11H11NO/c1-10(13)12-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,9H2,1H3,(H,12,13)" +J5V InChIKey InChI 1.03 MEDMJWLHQZDCBX-UHFFFAOYSA-N +J5V SMILES_CANONICAL CACTVS 3.385 "CC(=O)NCC#Cc1ccccc1" +J5V SMILES CACTVS 3.385 "CC(=O)NCC#Cc1ccccc1" +J5V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)NCC#Cc1ccccc1" +J5V SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)NCC#Cc1ccccc1" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -J5V acedrg 243 "dictionary generator" -J5V acedrg_database 11 "data source" -J5V rdkit 2017.03.2 "Chemoinformatics tool" -J5V refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J5V acedrg 326 "dictionary generator" +J5V acedrg_database 12 "data source" +J5V rdkit 2023.03.3 "Chemoinformatics tool" +J5V servalcat 0.4.120 'optimization tool' diff --git a/j/J7G.cif b/j/J7G.cif index 1955ecc76..f871b9ad1 100644 --- a/j/J7G.cif +++ b/j/J7G.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,111 +7,158 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -J7G J7G "3-[(4-{[(2-chloropyridin-4-yl)carbamoyl]amino}pyridin-2-yl)ethynyl]benzoic acid" NON-POLYMER 40 28 . -# +J7G J7G "3-[(4-{[(2-chloropyridin-4-yl)carbamoyl]amino}pyridin-2-yl)ethynyl]benzoic acid" NON-POLYMER 40 28 . + data_comp_J7G -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -J7G C2 C C 0 159.550 135.311 46.610 -J7G C11 C CR6 0 161.928 135.964 46.967 -J7G C12 C CR16 0 162.004 136.447 48.271 -J7G C13 C CR6 0 163.036 137.331 48.600 -J7G C15 C CR16 0 163.864 137.241 46.436 -J7G C16 C CR16 0 162.880 136.371 46.036 -J7G C18 C CSP 0 163.165 137.863 49.928 -J7G C19 C CSP 0 163.225 138.335 51.026 -J7G C20 C CR6 0 163.298 138.846 52.363 -J7G C21 C CR16 0 162.272 138.582 53.274 -J7G C22 C CR6 0 162.336 139.075 54.574 -J7G C23 C CR16 0 163.436 139.839 54.963 -J7G C24 C CR16 0 164.456 140.104 54.065 -J7G C25 C CR16 0 164.394 139.616 52.776 -J7G C26 C C 0 161.232 138.787 55.545 -J7G N1 N NH1 0 160.905 135.070 46.599 -J7G N3 N NH1 0 158.796 134.162 46.545 -J7G O4 O O 0 159.063 136.435 46.664 -J7G C5 C CR6 0 157.520 133.953 47.101 -J7G C6 C CR16 0 157.254 134.230 48.437 -J7G C7 C CR6 0 155.980 133.999 48.914 -J7G N8 N NRD6 0 154.998 133.527 48.168 -J7G C9 C CR16 0 155.258 133.259 46.877 -J7G C10 C CR16 0 156.492 133.454 46.306 -J7G N14 N NRD6 0 163.955 137.722 47.690 -J7G CL7 CL CL 0 155.603 134.332 50.579 -J7G O27 O OC -1 161.541 138.293 56.644 -J7G O28 O O 0 160.068 139.059 55.198 -J7G H1 H H 0 161.369 136.182 48.915 -J7G H2 H H 0 164.507 137.516 45.801 -J7G H3 H H 0 162.850 136.057 45.150 -J7G H4 H H 0 161.527 138.062 53.004 -J7G H5 H H 0 163.486 140.176 55.841 -J7G H6 H H 0 165.198 140.623 54.336 -J7G H7 H H 0 165.091 139.800 52.171 -J7G H8 H H 0 161.174 134.278 46.325 -J7G H9 H H 0 159.128 133.488 46.089 -J7G H10 H H 0 157.935 134.568 48.994 -J7G H11 H H 0 154.561 132.920 46.335 -J7G H12 H H 0 156.638 133.255 45.399 +J7G C2 C1 C C 0 -3.569 -0.293 -0.610 +J7G C11 C2 C CR6 0 -1.357 -0.494 0.657 +J7G C12 C3 C CR16 0 0.021 -0.368 0.487 +J7G C13 C4 C CR6 0 0.880 -0.799 1.494 +J7G C15 C5 C CR16 0 -0.897 -1.476 2.785 +J7G C16 C6 C CR16 0 -1.801 -1.080 1.840 +J7G C18 C7 C CSP 0 2.309 -0.683 1.366 +J7G C19 C8 C CSP 0 3.504 -0.640 1.331 +J7G C20 C9 C CR6 0 4.942 -0.642 1.356 +J7G C21 C10 C CR16 0 5.664 0.070 0.397 +J7G C22 C11 C CR6 0 7.057 0.073 0.413 +J7G C23 C12 C CR16 0 7.721 -0.649 1.407 +J7G C24 C13 C CR16 0 7.008 -1.355 2.359 +J7G C25 C14 C CR16 0 5.628 -1.355 2.339 +J7G C26 C15 C C 0 7.839 0.849 -0.632 +J7G N1 N1 N NH1 0 -2.223 -0.061 -0.381 +J7G N3 N2 N NH1 0 -4.141 0.509 -1.583 +J7G O4 O1 O O 0 -4.181 -1.204 -0.066 +J7G C5 C16 C CR6 0 -5.489 0.698 -1.986 +J7G C6 C17 C CR16 0 -5.741 1.414 -3.153 +J7G C7 C18 C CR6 0 -7.040 1.600 -3.563 +J7G N8 N3 N N20 0 -8.082 1.130 -2.915 +J7G C9 C19 C CR16 0 -7.853 0.435 -1.796 +J7G C10 C20 C CR16 0 -6.598 0.193 -1.309 +J7G N14 N4 N N20 0 0.427 -1.351 2.636 +J7G CL7 CL1 CL CL 0 -7.369 2.501 -5.016 +J7G O27 O2 O OC -1 7.214 1.493 -1.516 +J7G O28 O3 O O 0 9.098 0.833 -0.594 +J7G H1 H1 H H 0 0.366 0.015 -0.305 +J7G H2 H2 H H 0 -1.222 -1.860 3.583 +J7G H3 H3 H H 0 -2.718 -1.185 2.004 +J7G H4 H4 H H 0 5.197 0.554 -0.269 +J7G H5 H5 H H 0 8.661 -0.659 1.435 +J7G H6 H6 H H 0 7.470 -1.841 3.028 +J7G H7 H7 H H 0 5.148 -1.839 2.991 +J7G H8 H8 H H 0 -1.823 0.438 -0.980 +J7G H9 H9 H H 0 -3.572 0.996 -2.039 +J7G H10 H10 H H 0 -5.022 1.768 -3.648 +J7G H11 H11 H H 0 -8.591 0.090 -1.318 +J7G H12 H12 H H 0 -6.491 -0.295 -0.516 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J7G C2 C(NC[6a]H)2(O) +J7G C11 C[6a](C[6a]C[6a]H)2(NCH){1|C<2>,1|H<1>,1|N<2>} +J7G C12 C[6a](C[6a]C[6a]N)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +J7G C13 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC){1|C<3>,1|H<1>,1|N<3>} +J7G C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<2>,1|C<3>,1|N<3>} +J7G C16 C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +J7G C18 C(C[6a]C[6a]N[6a])(CC[6a]) +J7G C19 C(C[6a]C[6a]2)(CC[6a]) +J7G C20 C[6a](C[6a]C[6a]H)2(CC){1|H<1>,2|C<3>} +J7G C21 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +J7G C22 C[6a](C[6a]C[6a]H)2(COO){1|C<2>,1|C<3>,1|H<1>} +J7G C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J7G C24 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|C<3>} +J7G C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J7G C26 C(C[6a]C[6a]2)(O)2 +J7G N1 N(C[6a]C[6a]2)(CNO)(H) +J7G N3 N(C[6a]C[6a]2)(CNO)(H) +J7G O4 O(CNN) +J7G C5 C[6a](C[6a]C[6a]H)2(NCH){1|Cl<1>,1|H<1>,1|N<2>} +J7G C6 C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>} +J7G C7 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(Cl){1|C<3>,1|H<1>,1|N<3>} +J7G N8 N[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H){1|C<3>,2|H<1>} +J7G C9 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|Cl<1>,1|C<3>,1|N<3>} +J7G C10 C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +J7G N14 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +J7G CL7 Cl(C[6a]C[6a]N[6a]) +J7G O27 O(CC[6a]O) +J7G O28 O(CC[6a]O) +J7G H1 H(C[6a]C[6a]2) +J7G H2 H(C[6a]C[6a]N[6a]) +J7G H3 H(C[6a]C[6a]2) +J7G H4 H(C[6a]C[6a]2) +J7G H5 H(C[6a]C[6a]2) +J7G H6 H(C[6a]C[6a]2) +J7G H7 H(C[6a]C[6a]2) +J7G H8 H(NC[6a]C) +J7G H9 H(NC[6a]C) +J7G H10 H(C[6a]C[6a]2) +J7G H11 H(C[6a]C[6a]N[6a]) +J7G H12 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -J7G C9 C10 DOUBLE y 1.369 0.0100 1.369 0.0100 -J7G C5 C10 SINGLE y 1.389 0.0100 1.389 0.0100 -J7G N8 C9 SINGLE y 1.337 0.0100 1.337 0.0100 -J7G C15 C16 DOUBLE y 1.369 0.0100 1.369 0.0100 -J7G C11 C16 SINGLE y 1.389 0.0100 1.389 0.0100 -J7G N3 C5 SINGLE n 1.406 0.0125 1.406 0.0125 -J7G C2 N3 SINGLE n 1.371 0.0114 1.371 0.0114 -J7G C5 C6 DOUBLE y 1.388 0.0100 1.388 0.0100 -J7G C7 N8 DOUBLE y 1.316 0.0100 1.316 0.0100 -J7G C2 N1 SINGLE n 1.371 0.0114 1.371 0.0114 -J7G C11 N1 SINGLE n 1.406 0.0125 1.406 0.0125 -J7G C15 N14 SINGLE y 1.341 0.0102 1.341 0.0102 -J7G C2 O4 DOUBLE n 1.225 0.0102 1.225 0.0102 -J7G C11 C12 DOUBLE y 1.391 0.0105 1.391 0.0105 -J7G C6 C7 SINGLE y 1.375 0.0136 1.375 0.0136 -J7G C7 CL7 SINGLE n 1.739 0.0100 1.739 0.0100 -J7G C13 N14 DOUBLE y 1.343 0.0145 1.343 0.0145 -J7G C12 C13 SINGLE y 1.396 0.0100 1.396 0.0100 -J7G C13 C18 SINGLE n 1.436 0.0100 1.436 0.0100 -J7G C18 C19 TRIPLE n 1.197 0.0100 1.197 0.0100 -J7G C19 C20 SINGLE n 1.433 0.0189 1.433 0.0189 -J7G C20 C25 SINGLE y 1.398 0.0100 1.398 0.0100 -J7G C20 C21 DOUBLE y 1.385 0.0196 1.385 0.0196 -J7G C24 C25 DOUBLE y 1.377 0.0100 1.377 0.0100 -J7G C21 C22 SINGLE y 1.388 0.0100 1.388 0.0100 -J7G C23 C24 SINGLE y 1.381 0.0104 1.381 0.0104 -J7G C22 C23 DOUBLE y 1.391 0.0100 1.391 0.0100 -J7G C22 C26 SINGLE n 1.498 0.0200 1.498 0.0200 -J7G C26 O28 DOUBLE n 1.244 0.0200 1.244 0.0200 -J7G C26 O27 SINGLE n 1.244 0.0200 1.244 0.0200 -J7G C12 H1 SINGLE n 1.082 0.0130 0.942 0.0168 -J7G C15 H2 SINGLE n 1.082 0.0130 0.944 0.0200 -J7G C16 H3 SINGLE n 1.082 0.0130 0.940 0.0166 -J7G C21 H4 SINGLE n 1.082 0.0130 0.948 0.0147 -J7G C23 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -J7G C24 H6 SINGLE n 1.082 0.0130 0.945 0.0124 -J7G C25 H7 SINGLE n 1.082 0.0130 0.941 0.0168 -J7G N1 H8 SINGLE n 1.016 0.0100 0.879 0.0200 -J7G N3 H9 SINGLE n 1.016 0.0100 0.879 0.0200 -J7G C6 H10 SINGLE n 1.082 0.0130 0.943 0.0168 -J7G C9 H11 SINGLE n 1.082 0.0130 0.946 0.0103 -J7G C10 H12 SINGLE n 1.082 0.0130 0.940 0.0166 +J7G C9 C10 DOUBLE y 1.366 0.0100 1.366 0.0100 +J7G C5 C10 SINGLE y 1.389 0.0100 1.389 0.0100 +J7G N8 C9 SINGLE y 1.338 0.0100 1.338 0.0100 +J7G C15 C16 DOUBLE y 1.366 0.0100 1.366 0.0100 +J7G C11 C16 SINGLE y 1.389 0.0100 1.389 0.0100 +J7G N3 C5 SINGLE n 1.406 0.0120 1.406 0.0120 +J7G C2 N3 SINGLE n 1.370 0.0123 1.370 0.0123 +J7G C5 C6 DOUBLE y 1.389 0.0104 1.389 0.0104 +J7G C7 N8 DOUBLE y 1.316 0.0103 1.316 0.0103 +J7G C2 N1 SINGLE n 1.370 0.0123 1.370 0.0123 +J7G C11 N1 SINGLE n 1.406 0.0120 1.406 0.0120 +J7G C15 N14 SINGLE y 1.339 0.0100 1.339 0.0100 +J7G C2 O4 DOUBLE n 1.225 0.0119 1.225 0.0119 +J7G C11 C12 DOUBLE y 1.390 0.0100 1.390 0.0100 +J7G C6 C7 SINGLE y 1.380 0.0183 1.380 0.0183 +J7G C7 CL7 SINGLE n 1.741 0.0100 1.741 0.0100 +J7G C13 N14 DOUBLE y 1.349 0.0100 1.349 0.0100 +J7G C12 C13 SINGLE y 1.393 0.0114 1.393 0.0114 +J7G C13 C18 SINGLE n 1.439 0.0100 1.439 0.0100 +J7G C18 C19 TRIPLE n 1.196 0.0100 1.196 0.0100 +J7G C19 C20 SINGLE n 1.438 0.0100 1.438 0.0100 +J7G C20 C25 SINGLE y 1.396 0.0100 1.396 0.0100 +J7G C20 C21 DOUBLE y 1.396 0.0100 1.396 0.0100 +J7G C24 C25 DOUBLE y 1.382 0.0121 1.382 0.0121 +J7G C21 C22 SINGLE y 1.389 0.0100 1.389 0.0100 +J7G C23 C24 SINGLE y 1.382 0.0111 1.382 0.0111 +J7G C22 C23 DOUBLE y 1.393 0.0100 1.393 0.0100 +J7G C22 C26 SINGLE n 1.511 0.0100 1.511 0.0100 +J7G C26 O28 DOUBLE n 1.255 0.0175 1.255 0.0175 +J7G C26 O27 SINGLE n 1.255 0.0175 1.255 0.0175 +J7G C12 H1 SINGLE n 1.085 0.0150 0.945 0.0181 +J7G C15 H2 SINGLE n 1.085 0.0150 0.943 0.0200 +J7G C16 H3 SINGLE n 1.085 0.0150 0.939 0.0137 +J7G C21 H4 SINGLE n 1.085 0.0150 0.947 0.0149 +J7G C23 H5 SINGLE n 1.085 0.0150 0.942 0.0169 +J7G C24 H6 SINGLE n 1.085 0.0150 0.948 0.0134 +J7G C25 H7 SINGLE n 1.085 0.0150 0.943 0.0163 +J7G N1 H8 SINGLE n 1.013 0.0120 0.874 0.0200 +J7G N3 H9 SINGLE n 1.013 0.0120 0.874 0.0200 +J7G C6 H10 SINGLE n 1.085 0.0150 0.942 0.0173 +J7G C9 H11 SINGLE n 1.085 0.0150 0.944 0.0118 +J7G C10 H12 SINGLE n 1.085 0.0150 0.939 0.0137 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -120,70 +166,71 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -J7G N3 C2 N1 112.213 1.51 -J7G N3 C2 O4 123.894 1.50 -J7G N1 C2 O4 123.894 1.50 -J7G C16 C11 N1 120.451 3.00 -J7G C16 C11 C12 119.947 2.01 -J7G N1 C11 C12 119.602 3.00 -J7G C11 C12 C13 119.297 1.50 -J7G C11 C12 H1 120.055 1.50 -J7G C13 C12 H1 120.641 1.50 -J7G N14 C13 C12 121.953 1.50 -J7G N14 C13 C18 116.956 1.50 -J7G C12 C13 C18 121.091 1.50 -J7G C16 C15 N14 122.515 1.50 -J7G C16 C15 H2 118.754 1.50 -J7G N14 C15 H2 118.731 1.50 -J7G C15 C16 C11 118.529 1.50 -J7G C15 C16 H3 120.671 1.50 -J7G C11 C16 H3 120.800 1.50 -J7G C13 C18 C19 177.197 1.64 -J7G C18 C19 C20 177.778 1.75 -J7G C19 C20 C25 120.641 1.50 -J7G C19 C20 C21 120.282 1.50 -J7G C25 C20 C21 119.077 1.50 -J7G C20 C21 C22 120.533 1.50 -J7G C20 C21 H4 119.638 1.50 -J7G C22 C21 H4 119.829 1.50 -J7G C21 C22 C23 119.479 1.50 -J7G C21 C22 C26 120.181 1.50 -J7G C23 C22 C26 120.340 1.50 -J7G C24 C23 C22 120.313 1.50 -J7G C24 C23 H5 119.793 1.50 -J7G C22 C23 H5 119.894 1.50 -J7G C25 C24 C23 120.262 1.50 -J7G C25 C24 H6 119.869 1.50 -J7G C23 C24 H6 119.869 1.50 -J7G C20 C25 C24 120.335 1.50 -J7G C20 C25 H7 119.861 1.50 -J7G C24 C25 H7 119.804 1.50 -J7G C22 C26 O28 117.791 1.50 -J7G C22 C26 O27 117.791 1.50 -J7G O28 C26 O27 124.418 1.50 -J7G C2 N1 C11 126.621 1.86 -J7G C2 N1 H8 116.797 1.80 -J7G C11 N1 H8 116.583 1.97 -J7G C5 N3 C2 126.621 1.86 -J7G C5 N3 H9 116.583 1.97 -J7G C2 N3 H9 116.797 1.80 -J7G C10 C5 N3 120.549 3.00 -J7G C10 C5 C6 119.751 2.01 -J7G N3 C5 C6 119.700 3.00 -J7G C5 C6 C7 119.139 1.50 -J7G C5 C6 H10 119.655 1.50 -J7G C7 C6 H10 121.206 1.50 -J7G N8 C7 C6 123.515 1.50 -J7G N8 C7 CL7 116.632 1.50 -J7G C6 C7 CL7 119.854 1.50 -J7G C9 N8 C7 116.945 1.50 -J7G C10 C9 N8 122.319 1.50 -J7G C10 C9 H11 118.693 1.50 -J7G N8 C9 H11 118.989 1.50 -J7G C9 C10 C5 118.332 1.50 -J7G C9 C10 H12 120.769 1.50 -J7G C5 C10 H12 120.898 1.50 -J7G C15 N14 C13 117.766 1.50 +J7G N3 C2 N1 112.293 2.61 +J7G N3 C2 O4 123.853 1.50 +J7G N1 C2 O4 123.853 1.50 +J7G C16 C11 N1 120.435 3.00 +J7G C16 C11 C12 119.965 3.00 +J7G N1 C11 C12 119.600 3.00 +J7G C11 C12 C13 119.544 1.50 +J7G C11 C12 H1 119.924 1.50 +J7G C13 C12 H1 120.532 1.50 +J7G N14 C13 C12 122.239 1.50 +J7G N14 C13 C18 116.897 1.50 +J7G C12 C13 C18 120.864 1.50 +J7G C16 C15 N14 122.635 1.50 +J7G C16 C15 H2 118.702 1.50 +J7G N14 C15 H2 118.663 1.50 +J7G C15 C16 C11 118.723 1.50 +J7G C15 C16 H3 120.621 1.50 +J7G C11 C16 H3 120.656 1.50 +J7G C13 C18 C19 180.000 3.00 +J7G C18 C19 C20 180.000 3.00 +J7G C19 C20 C25 120.607 1.50 +J7G C19 C20 C21 120.039 1.50 +J7G C25 C20 C21 119.355 1.50 +J7G C20 C21 C22 120.488 1.50 +J7G C20 C21 H4 119.684 1.50 +J7G C22 C21 H4 119.829 1.50 +J7G C21 C22 C23 119.581 1.50 +J7G C21 C22 C26 120.115 1.50 +J7G C23 C22 C26 120.304 1.50 +J7G C24 C23 C22 120.197 1.50 +J7G C24 C23 H5 119.832 1.50 +J7G C22 C23 H5 119.971 1.50 +J7G C25 C24 C23 120.229 1.50 +J7G C25 C24 H6 119.890 1.50 +J7G C23 C24 H6 119.890 1.50 +J7G C20 C25 C24 120.143 1.50 +J7G C20 C25 H7 119.949 1.50 +J7G C24 C25 H7 119.908 1.50 +J7G C22 C26 O28 117.818 1.93 +J7G C22 C26 O27 117.818 1.93 +J7G O28 C26 O27 124.364 2.43 +J7G C2 N1 C11 126.550 3.00 +J7G C2 N1 H8 116.805 3.00 +J7G C11 N1 H8 116.645 3.00 +J7G C5 N3 C2 126.550 3.00 +J7G C5 N3 H9 116.645 3.00 +J7G C2 N3 H9 116.805 3.00 +J7G C10 C5 N3 120.630 3.00 +J7G C10 C5 C6 119.575 3.00 +J7G N3 C5 C6 119.795 3.00 +J7G C5 C6 C7 119.160 1.50 +J7G C5 C6 H10 119.644 1.50 +J7G C7 C6 H10 121.196 1.50 +J7G N8 C7 C6 123.566 1.50 +J7G N8 C7 CL7 116.598 1.50 +J7G C6 C7 CL7 119.836 1.50 +J7G C9 N8 C7 117.121 1.52 +J7G C10 C9 N8 122.245 1.50 +J7G C10 C9 H11 118.725 1.50 +J7G N8 C9 H11 119.030 1.50 +J7G C9 C10 C5 118.333 1.50 +J7G C9 C10 H12 120.816 1.50 +J7G C5 C10 H12 120.851 1.50 +J7G C15 N14 C13 116.894 2.25 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -194,106 +241,130 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -J7G sp2_sp2_9 N3 C2 N1 C11 180.000 5.0 2 -J7G sp2_sp2_5 N1 C2 N3 C5 180.000 5.0 2 -J7G const_47 C26 C22 C23 C24 180.000 10.0 2 -J7G sp2_sp2_17 C21 C22 C26 O28 180.000 5.0 2 -J7G const_41 C22 C23 C24 C25 0.000 10.0 2 -J7G const_37 C23 C24 C25 C20 0.000 10.0 2 -J7G sp2_sp2_1 C10 C5 N3 C2 180.000 5.0 2 -J7G const_55 N3 C5 C6 C7 180.000 10.0 2 -J7G const_sp2_sp2_2 C9 C10 C5 N3 180.000 5.0 2 -J7G const_14 C5 C6 C7 CL7 180.000 10.0 2 -J7G sp2_sp2_13 C16 C11 N1 C2 180.000 5.0 2 -J7G const_59 N1 C11 C12 C13 180.000 10.0 2 -J7G const_19 N1 C11 C16 C15 180.000 10.0 2 -J7G const_12 CL7 C7 N8 C9 180.000 10.0 2 -J7G const_sp2_sp2_9 C10 C9 N8 C7 0.000 5.0 2 -J7G const_sp2_sp2_5 C5 C10 C9 N8 0.000 5.0 2 -J7G const_30 C11 C12 C13 C18 180.000 10.0 2 -J7G const_28 C18 C13 N14 C15 180.000 10.0 2 -J7G other_tor_1 C19 C18 C13 N14 90.000 10.0 1 -J7G const_25 C16 C15 N14 C13 0.000 10.0 2 -J7G const_21 N14 C15 C16 C11 0.000 10.0 2 -J7G other_tor_3 C13 C18 C19 C20 180.000 10.0 1 -J7G other_tor_4 C18 C19 C20 C25 90.000 10.0 1 -J7G const_35 C19 C20 C25 C24 180.000 10.0 2 -J7G const_63 C19 C20 C21 C22 180.000 10.0 2 -J7G const_50 C20 C21 C22 C26 180.000 10.0 2 +J7G sp2_sp2_1 N3 C2 N1 C11 180.000 5.0 2 +J7G sp2_sp2_2 N1 C2 N3 C5 180.000 5.0 2 +J7G const_0 C26 C22 C23 C24 180.000 0.0 1 +J7G sp2_sp2_3 C21 C22 C26 O28 180.000 5.0 2 +J7G const_1 C22 C23 C24 C25 0.000 0.0 1 +J7G const_2 C23 C24 C25 C20 0.000 0.0 1 +J7G sp2_sp2_4 C10 C5 N3 C2 180.000 5.0 2 +J7G const_3 N3 C5 C6 C7 180.000 0.0 1 +J7G const_4 C9 C10 C5 N3 180.000 0.0 1 +J7G const_5 C5 C6 C7 CL7 180.000 0.0 1 +J7G sp2_sp2_5 C16 C11 N1 C2 180.000 5.0 2 +J7G const_6 N1 C11 C12 C13 180.000 0.0 1 +J7G const_7 N1 C11 C16 C15 180.000 0.0 1 +J7G const_8 CL7 C7 N8 C9 180.000 0.0 1 +J7G const_9 C10 C9 N8 C7 0.000 0.0 1 +J7G const_10 C5 C10 C9 N8 0.000 0.0 1 +J7G const_11 C11 C12 C13 C18 180.000 0.0 1 +J7G const_12 C18 C13 N14 C15 180.000 0.0 1 +J7G const_13 C16 C15 N14 C13 0.000 0.0 1 +J7G const_14 N14 C15 C16 C11 0.000 0.0 1 +J7G const_15 C19 C20 C25 C24 180.000 0.0 1 +J7G const_16 C19 C20 C21 C22 180.000 0.0 1 +J7G const_17 C20 C21 C22 C26 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -J7G plan-1 C19 0.020 -J7G plan-1 C20 0.020 -J7G plan-1 C21 0.020 -J7G plan-1 C22 0.020 -J7G plan-1 C23 0.020 -J7G plan-1 C24 0.020 -J7G plan-1 C25 0.020 -J7G plan-1 C26 0.020 -J7G plan-1 H4 0.020 -J7G plan-1 H5 0.020 -J7G plan-1 H6 0.020 -J7G plan-1 H7 0.020 -J7G plan-2 C10 0.020 -J7G plan-2 C5 0.020 -J7G plan-2 C6 0.020 -J7G plan-2 C7 0.020 -J7G plan-2 C9 0.020 -J7G plan-2 CL7 0.020 -J7G plan-2 H10 0.020 -J7G plan-2 H11 0.020 -J7G plan-2 H12 0.020 -J7G plan-2 N3 0.020 -J7G plan-2 N8 0.020 -J7G plan-3 C11 0.020 -J7G plan-3 C12 0.020 -J7G plan-3 C13 0.020 -J7G plan-3 C15 0.020 -J7G plan-3 C16 0.020 -J7G plan-3 C18 0.020 -J7G plan-3 H1 0.020 -J7G plan-3 H2 0.020 -J7G plan-3 H3 0.020 -J7G plan-3 N1 0.020 -J7G plan-3 N14 0.020 -J7G plan-4 C2 0.020 -J7G plan-4 N1 0.020 -J7G plan-4 N3 0.020 -J7G plan-4 O4 0.020 -J7G plan-5 C22 0.020 -J7G plan-5 C26 0.020 -J7G plan-5 O27 0.020 -J7G plan-5 O28 0.020 -J7G plan-6 C11 0.020 -J7G plan-6 C2 0.020 -J7G plan-6 H8 0.020 -J7G plan-6 N1 0.020 -J7G plan-7 C2 0.020 -J7G plan-7 C5 0.020 -J7G plan-7 H9 0.020 -J7G plan-7 N3 0.020 +J7G plan-1 C19 0.020 +J7G plan-1 C20 0.020 +J7G plan-1 C21 0.020 +J7G plan-1 C22 0.020 +J7G plan-1 C23 0.020 +J7G plan-1 C24 0.020 +J7G plan-1 C25 0.020 +J7G plan-1 C26 0.020 +J7G plan-1 H4 0.020 +J7G plan-1 H5 0.020 +J7G plan-1 H6 0.020 +J7G plan-1 H7 0.020 +J7G plan-2 C10 0.020 +J7G plan-2 C5 0.020 +J7G plan-2 C6 0.020 +J7G plan-2 C7 0.020 +J7G plan-2 C9 0.020 +J7G plan-2 CL7 0.020 +J7G plan-2 H10 0.020 +J7G plan-2 H11 0.020 +J7G plan-2 H12 0.020 +J7G plan-2 N3 0.020 +J7G plan-2 N8 0.020 +J7G plan-3 C11 0.020 +J7G plan-3 C12 0.020 +J7G plan-3 C13 0.020 +J7G plan-3 C15 0.020 +J7G plan-3 C16 0.020 +J7G plan-3 C18 0.020 +J7G plan-3 H1 0.020 +J7G plan-3 H2 0.020 +J7G plan-3 H3 0.020 +J7G plan-3 N1 0.020 +J7G plan-3 N14 0.020 +J7G plan-4 C2 0.020 +J7G plan-4 N1 0.020 +J7G plan-4 N3 0.020 +J7G plan-4 O4 0.020 +J7G plan-5 C22 0.020 +J7G plan-5 C26 0.020 +J7G plan-5 O27 0.020 +J7G plan-5 O28 0.020 +J7G plan-6 C11 0.020 +J7G plan-6 C2 0.020 +J7G plan-6 H8 0.020 +J7G plan-6 N1 0.020 +J7G plan-7 C2 0.020 +J7G plan-7 C5 0.020 +J7G plan-7 H9 0.020 +J7G plan-7 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +J7G ring-1 C20 YES +J7G ring-1 C21 YES +J7G ring-1 C22 YES +J7G ring-1 C23 YES +J7G ring-1 C24 YES +J7G ring-1 C25 YES +J7G ring-2 C5 YES +J7G ring-2 C6 YES +J7G ring-2 C7 YES +J7G ring-2 N8 YES +J7G ring-2 C9 YES +J7G ring-2 C10 YES +J7G ring-3 C11 YES +J7G ring-3 C12 YES +J7G ring-3 C13 YES +J7G ring-3 C15 YES +J7G ring-3 C16 YES +J7G ring-3 N14 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -J7G SMILES ACDLabs 12.01 C(=O)(Nc2cc(C#Cc1cccc(c1)C(O)=O)ncc2)Nc3cc(Cl)ncc3 -J7G InChI InChI 1.03 InChI=1S/C20H13ClN4O3/c21-18-12-17(7-9-23-18)25-20(28)24-16-6-8-22-15(11-16)5-4-13-2-1-3-14(10-13)19(26)27/h1-3,6-12H,(H,26,27)(H2,22,23,24,25,28) -J7G InChIKey InChI 1.03 ATBXCKLXXDLBAC-UHFFFAOYSA-N -J7G SMILES_CANONICAL CACTVS 3.385 OC(=O)c1cccc(c1)C#Cc2cc(NC(=O)Nc3ccnc(Cl)c3)ccn2 -J7G SMILES CACTVS 3.385 OC(=O)c1cccc(c1)C#Cc2cc(NC(=O)Nc3ccnc(Cl)c3)ccn2 -J7G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc(cc(c1)C(=O)O)C#Cc2cc(ccn2)NC(=O)Nc3ccnc(c3)Cl -J7G SMILES "OpenEye OEToolkits" 2.0.6 c1cc(cc(c1)C(=O)O)C#Cc2cc(ccn2)NC(=O)Nc3ccnc(c3)Cl +J7G SMILES ACDLabs 12.01 "C(=O)(Nc2cc(C#Cc1cccc(c1)C(O)=O)ncc2)Nc3cc(Cl)ncc3" +J7G InChI InChI 1.03 "InChI=1S/C20H13ClN4O3/c21-18-12-17(7-9-23-18)25-20(28)24-16-6-8-22-15(11-16)5-4-13-2-1-3-14(10-13)19(26)27/h1-3,6-12H,(H,26,27)(H2,22,23,24,25,28)" +J7G InChIKey InChI 1.03 ATBXCKLXXDLBAC-UHFFFAOYSA-N +J7G SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(c1)C#Cc2cc(NC(=O)Nc3ccnc(Cl)c3)ccn2" +J7G SMILES CACTVS 3.385 "OC(=O)c1cccc(c1)C#Cc2cc(NC(=O)Nc3ccnc(Cl)c3)ccn2" +J7G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)O)C#Cc2cc(ccn2)NC(=O)Nc3ccnc(c3)Cl" +J7G SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)O)C#Cc2cc(ccn2)NC(=O)Nc3ccnc(c3)Cl" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -J7G acedrg 243 "dictionary generator" -J7G acedrg_database 11 "data source" -J7G rdkit 2017.03.2 "Chemoinformatics tool" -J7G refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J7G acedrg 326 "dictionary generator" +J7G acedrg_database 12 "data source" +J7G rdkit 2023.03.3 "Chemoinformatics tool" +J7G servalcat 0.4.120 'optimization tool' diff --git a/j/J7J.cif b/j/J7J.cif index e9f5979a3..d6f9f36fa 100644 --- a/j/J7J.cif +++ b/j/J7J.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,113 +7,161 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -J7J J7J "N-(5-amino-2-chloropyridin-4-yl)-N'-(4-bromo-3-{[3-(hydroxymethyl)phenyl]ethynyl}-1,2-thiazol-5-yl)urea" NON-POLYMER 41 28 . -# +J7J J7J "N-(5-amino-2-chloropyridin-4-yl)-N'-(4-bromo-3-{[3-(hydroxymethyl)phenyl]ethynyl}-1,2-thiazol-5-yl)urea" NON-POLYMER 41 28 . + data_comp_J7J -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -J7J C1 C CR16 0 156.856 134.137 47.629 -J7J C2 C CR6 0 157.230 134.531 46.333 -J7J C3 C CR16 0 154.878 134.515 45.789 -J7J C12 C CR5 0 163.940 136.091 47.839 -J7J C13 C CR5 0 163.009 135.441 47.010 -J7J C14 C CR5 0 161.757 135.372 47.561 -J7J C17 C CSP 0 165.318 136.325 47.562 -J7J C18 C CSP 0 166.479 136.502 47.386 -J7J C19 C CR6 0 167.901 136.665 47.233 -J7J C20 C CR16 0 168.655 137.325 48.211 -J7J C21 C CR6 0 170.024 137.487 48.073 -J7J C22 C CR16 0 170.649 136.982 46.943 -J7J C23 C CR16 0 169.919 136.325 45.963 -J7J C24 C CR16 0 168.555 136.165 46.102 -J7J C26 C CH2 0 170.818 138.200 49.135 -J7J N4 N NRD6 0 154.548 134.139 47.035 -J7J C5 C CR6 0 155.517 133.960 47.915 -J7J C6 C CR6 0 156.199 134.723 45.391 -J7J CL7 CL CL 0 155.033 133.474 49.513 -J7J N8 N NH1 0 158.585 134.729 45.981 -J7J C9 C C 0 159.482 135.517 46.646 -J7J O10 O O 0 159.328 136.715 46.847 -J7J N11 N NRD5 0 163.427 136.505 48.980 -J7J S15 S S2 0 161.841 136.117 49.056 -J7J N16 N NH1 0 160.591 134.826 47.080 -J7J BR2 BR BR 0 163.528 134.775 45.345 -J7J O27 O OH1 0 171.319 137.302 50.115 -J7J N28 N NH2 0 156.456 135.107 44.097 -J7J H1 H H 0 157.519 134.000 48.286 -J7J H2 H H 0 154.180 134.644 45.154 -J7J H3 H H 0 168.223 137.666 48.978 -J7J H4 H H 0 171.582 137.087 46.839 -J7J H5 H H 0 170.354 135.989 45.203 -J7J H6 H H 0 168.064 135.719 45.435 -J7J H7 H H 0 170.249 138.866 49.571 -J7J H8 H H 0 171.569 138.669 48.717 -J7J H9 H H 0 158.884 134.308 45.269 -J7J H10 H H 0 160.560 133.948 47.054 -J7J H11 H H 0 171.941 137.687 50.546 -J7J H12 H H 0 157.012 135.767 43.941 -J7J H13 H H 0 156.062 134.691 43.433 +J7J C1 C1 C CR16 0 -6.728 -0.999 1.256 +J7J C2 C2 C CR6 0 -6.236 -0.312 0.113 +J7J C3 C3 C CR16 0 -8.583 -0.122 -0.529 +J7J C12 C4 C CR5 0 1.064 0.043 0.738 +J7J C13 C5 C CR5 0 -0.046 0.042 -0.111 +J7J C14 C6 C CR5 0 -1.250 -0.048 0.533 +J7J C17 C7 C CSP 0 2.415 0.118 0.311 +J7J C18 C8 C CSP 0 3.567 0.169 -0.015 +J7J C19 C9 C CR6 0 4.959 0.215 -0.360 +J7J C20 C10 C CR16 0 5.924 0.324 0.641 +J7J C21 C11 C CR6 0 7.276 0.371 0.339 +J7J C22 C12 C CR16 0 7.660 0.301 -0.993 +J7J C23 C13 C CR16 0 6.713 0.192 -1.998 +J7J C24 C14 C CR16 0 5.369 0.148 -1.688 +J7J C26 C15 C CH2 0 8.306 0.488 1.435 +J7J N4 N1 N N20 0 -8.994 -0.755 0.573 +J7J C5 C16 C CR6 0 -8.084 -1.171 1.425 +J7J C6 C17 C CR6 0 -7.238 0.107 -0.811 +J7J CL7 CL1 CL CL 0 -8.675 -1.991 2.843 +J7J N8 N2 N NH1 0 -4.847 -0.116 -0.145 +J7J C9 C18 C C 0 -3.735 -0.213 0.658 +J7J O10 O1 O O 0 -3.776 -0.388 1.870 +J7J N11 N3 N N20 0 0.783 -0.035 2.022 +J7J S15 S1 S S2 0 -0.831 -0.108 2.178 +J7J N16 N4 N NH1 0 -2.530 -0.065 -0.013 +J7J BR2 BR1 BR BR 0 0.120 0.141 -1.972 +J7J O27 O2 O OH1 0 8.844 -0.780 1.786 +J7J N28 N5 N NH2 0 -6.964 0.789 -1.994 +J7J H1 H1 H H 0 -6.124 -1.318 1.900 +J7J H2 H2 H H 0 -9.241 0.180 -1.144 +J7J H3 H3 H H 0 5.651 0.369 1.545 +J7J H4 H4 H H 0 8.576 0.331 -1.217 +J7J H5 H5 H H 0 6.987 0.147 -2.894 +J7J H6 H6 H H 0 4.728 0.073 -2.376 +J7J H7 H7 H H 0 7.896 0.894 2.230 +J7J H8 H8 H H 0 9.034 1.075 1.138 +J7J H9 H9 H H 0 -4.638 0.086 -0.963 +J7J H10 H10 H H 0 -2.539 0.026 -0.878 +J7J H11 H11 H H 0 9.418 -0.675 2.405 +J7J H12 H12 H H 0 -6.143 0.980 -2.230 +J7J H13 H13 H H 0 -7.614 1.042 -2.534 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J7J C1 C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]N)(H){1|C<3>,1|N<3>} +J7J C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NCH){1|Cl<1>,1|H<1>,1|N<2>} +J7J C3 C[6a](C[6a]C[6a]N)(N[6a]C[6a])(H){1|Cl<1>,1|C<3>,1|N<3>} +J7J C12 C[5a](C[5a]C[5a]Br)(N[5a]S[5a])(CC){1|N<3>} +J7J C13 C[5a](C[5a]N[5a]C)(C[5a]S[5a]N)(Br) +J7J C14 C[5a](C[5a]C[5a]Br)(S[5a]N[5a])(NCH){1|C<2>} +J7J C17 C(C[5a]C[5a]N[5a])(CC[6a]) +J7J C18 C(C[6a]C[6a]2)(CC[5a]) +J7J C19 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|C<4>,1|H<1>} +J7J C20 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +J7J C21 C[6a](C[6a]C[6a]H)2(CHHO){1|C<2>,1|C<3>,1|H<1>} +J7J C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J7J C23 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|C<4>} +J7J C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J7J C26 C(C[6a]C[6a]2)(OH)(H)2 +J7J N4 N[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|N<3>} +J7J C5 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(Cl){1|C<3>,1|H<1>,1|N<3>} +J7J C6 C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(NHH){1|C<3>,1|H<1>} +J7J CL7 Cl(C[6a]C[6a]N[6a]) +J7J N8 N(C[6a]C[6a]2)(CNO)(H) +J7J C9 C(NC[5a]H)(NC[6a]H)(O) +J7J O10 O(CNN) +J7J N11 N[5a](C[5a]C[5a]C)(S[5a]C[5a]){1|Br<1>,1|N<3>} +J7J S15 S[5a](C[5a]C[5a]N)(N[5a]C[5a]){1|Br<1>,1|C<2>} +J7J N16 N(C[5a]C[5a]S[5a])(CNO)(H) +J7J BR2 Br(C[5a]C[5a]2) +J7J O27 O(CC[6a]HH)(H) +J7J N28 N(C[6a]C[6a]2)(H)2 +J7J H1 H(C[6a]C[6a]2) +J7J H2 H(C[6a]C[6a]N[6a]) +J7J H3 H(C[6a]C[6a]2) +J7J H4 H(C[6a]C[6a]2) +J7J H5 H(C[6a]C[6a]2) +J7J H6 H(C[6a]C[6a]2) +J7J H7 H(CC[6a]HO) +J7J H8 H(CC[6a]HO) +J7J H9 H(NC[6a]C) +J7J H10 H(NC[5a]C) +J7J H11 H(OC) +J7J H12 H(NC[6a]H) +J7J H13 H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -J7J C6 N28 SINGLE n 1.373 0.0200 1.373 0.0200 -J7J C13 BR2 SINGLE n 1.866 0.0100 1.866 0.0100 -J7J C3 C6 DOUBLE y 1.390 0.0107 1.390 0.0107 -J7J C2 C6 SINGLE y 1.406 0.0124 1.406 0.0124 -J7J C23 C24 DOUBLE y 1.377 0.0109 1.377 0.0109 -J7J C22 C23 SINGLE y 1.383 0.0105 1.383 0.0105 -J7J C19 C24 SINGLE y 1.395 0.0100 1.395 0.0100 -J7J C3 N4 SINGLE y 1.337 0.0100 1.337 0.0100 -J7J C2 N8 SINGLE n 1.413 0.0100 1.413 0.0100 -J7J N8 C9 SINGLE n 1.366 0.0100 1.366 0.0100 -J7J C9 N16 SINGLE n 1.372 0.0133 1.372 0.0133 -J7J C14 N16 SINGLE n 1.374 0.0100 1.374 0.0100 -J7J C13 C14 DOUBLE y 1.362 0.0200 1.362 0.0200 -J7J C12 C13 SINGLE y 1.378 0.0200 1.378 0.0200 -J7J C1 C2 DOUBLE y 1.401 0.0142 1.401 0.0142 -J7J C21 C22 DOUBLE y 1.383 0.0105 1.383 0.0105 -J7J C9 O10 DOUBLE n 1.224 0.0100 1.224 0.0100 -J7J C14 S15 SINGLE y 1.695 0.0200 1.695 0.0200 -J7J N4 C5 DOUBLE y 1.316 0.0100 1.316 0.0100 -J7J C18 C19 SINGLE n 1.440 0.0103 1.440 0.0103 -J7J C19 C20 DOUBLE y 1.396 0.0119 1.396 0.0119 -J7J C17 C18 TRIPLE n 1.187 0.0139 1.187 0.0139 -J7J C12 C17 SINGLE n 1.425 0.0100 1.425 0.0100 -J7J C12 N11 DOUBLE y 1.304 0.0200 1.304 0.0200 -J7J C1 C5 SINGLE y 1.375 0.0136 1.375 0.0136 -J7J C5 CL7 SINGLE n 1.739 0.0100 1.739 0.0100 -J7J C20 C21 SINGLE y 1.382 0.0100 1.382 0.0100 -J7J C21 C26 SINGLE n 1.505 0.0100 1.505 0.0100 -J7J N11 S15 SINGLE y 1.652 0.0200 1.652 0.0200 -J7J C26 O27 SINGLE n 1.420 0.0138 1.420 0.0138 -J7J C1 H1 SINGLE n 1.082 0.0130 0.943 0.0168 -J7J C3 H2 SINGLE n 1.082 0.0130 0.953 0.0200 -J7J C20 H3 SINGLE n 1.082 0.0130 0.944 0.0123 -J7J C22 H4 SINGLE n 1.082 0.0130 0.944 0.0174 -J7J C23 H5 SINGLE n 1.082 0.0130 0.938 0.0101 -J7J C24 H6 SINGLE n 1.082 0.0130 0.941 0.0168 -J7J C26 H7 SINGLE n 1.089 0.0100 0.979 0.0179 -J7J C26 H8 SINGLE n 1.089 0.0100 0.979 0.0179 -J7J N8 H9 SINGLE n 1.016 0.0100 0.879 0.0200 -J7J N16 H10 SINGLE n 1.016 0.0100 0.878 0.0200 -J7J O27 H11 SINGLE n 0.970 0.0120 0.849 0.0200 -J7J N28 H12 SINGLE n 1.016 0.0100 0.877 0.0200 -J7J N28 H13 SINGLE n 1.016 0.0100 0.877 0.0200 +J7J C6 N28 SINGLE n 1.371 0.0200 1.371 0.0200 +J7J C13 BR2 SINGLE n 1.869 0.0150 1.869 0.0150 +J7J C3 C6 DOUBLE y 1.389 0.0116 1.389 0.0116 +J7J C2 C6 SINGLE y 1.408 0.0168 1.408 0.0168 +J7J C23 C24 DOUBLE y 1.380 0.0112 1.380 0.0112 +J7J C22 C23 SINGLE y 1.383 0.0130 1.383 0.0130 +J7J C19 C24 SINGLE y 1.392 0.0100 1.392 0.0100 +J7J C3 N4 SINGLE y 1.336 0.0114 1.336 0.0114 +J7J C2 N8 SINGLE n 1.411 0.0130 1.411 0.0130 +J7J N8 C9 SINGLE n 1.365 0.0102 1.365 0.0102 +J7J C9 N16 SINGLE n 1.377 0.0100 1.377 0.0100 +J7J C14 N16 SINGLE n 1.383 0.0112 1.383 0.0112 +J7J C13 C14 DOUBLE y 1.362 0.0100 1.362 0.0100 +J7J C12 C13 SINGLE y 1.387 0.0113 1.387 0.0113 +J7J C1 C2 DOUBLE y 1.410 0.0185 1.410 0.0185 +J7J C21 C22 DOUBLE y 1.387 0.0100 1.387 0.0100 +J7J C9 O10 DOUBLE n 1.225 0.0109 1.225 0.0109 +J7J C14 S15 SINGLE y 1.711 0.0185 1.711 0.0185 +J7J N4 C5 DOUBLE y 1.316 0.0103 1.316 0.0103 +J7J C18 C19 SINGLE n 1.435 0.0100 1.435 0.0100 +J7J C19 C20 DOUBLE y 1.395 0.0100 1.395 0.0100 +J7J C17 C18 TRIPLE n 1.198 0.0100 1.198 0.0100 +J7J C12 C17 SINGLE n 1.419 0.0100 1.419 0.0100 +J7J C12 N11 DOUBLE y 1.308 0.0200 1.308 0.0200 +J7J C1 C5 SINGLE y 1.380 0.0183 1.380 0.0183 +J7J C5 CL7 SINGLE n 1.741 0.0100 1.741 0.0100 +J7J C20 C21 SINGLE y 1.386 0.0100 1.386 0.0100 +J7J C21 C26 SINGLE n 1.507 0.0100 1.507 0.0100 +J7J N11 S15 SINGLE y 1.651 0.0200 1.651 0.0200 +J7J C26 O27 SINGLE n 1.421 0.0182 1.421 0.0182 +J7J C1 H1 SINGLE n 1.085 0.0150 0.942 0.0173 +J7J C3 H2 SINGLE n 1.085 0.0150 0.950 0.0200 +J7J C20 H3 SINGLE n 1.085 0.0150 0.945 0.0132 +J7J C22 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +J7J C23 H5 SINGLE n 1.085 0.0150 0.938 0.0100 +J7J C24 H6 SINGLE n 1.085 0.0150 0.943 0.0163 +J7J C26 H7 SINGLE n 1.092 0.0100 0.981 0.0179 +J7J C26 H8 SINGLE n 1.092 0.0100 0.981 0.0179 +J7J N8 H9 SINGLE n 1.013 0.0120 0.874 0.0200 +J7J N16 H10 SINGLE n 1.013 0.0120 0.870 0.0100 +J7J O27 H11 SINGLE n 0.972 0.0180 0.850 0.0200 +J7J N28 H12 SINGLE n 1.013 0.0120 0.880 0.0200 +J7J N28 H13 SINGLE n 1.013 0.0120 0.880 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -122,72 +169,73 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -J7J C2 C1 C5 119.390 1.50 -J7J C2 C1 H1 119.529 1.50 -J7J C5 C1 H1 121.080 1.50 -J7J C6 C2 N8 120.469 2.06 -J7J C6 C2 C1 118.711 2.53 -J7J N8 C2 C1 120.820 3.00 -J7J C6 C3 N4 122.061 1.50 -J7J C6 C3 H2 119.219 1.50 -J7J N4 C3 H2 118.720 1.50 -J7J C13 C12 C17 129.128 1.50 -J7J C13 C12 N11 108.994 2.66 -J7J C17 C12 N11 121.877 1.50 -J7J BR2 C13 C14 129.565 2.77 -J7J BR2 C13 C12 122.842 2.52 -J7J C14 C13 C12 107.593 2.27 -J7J N16 C14 C13 130.194 3.00 -J7J N16 C14 S15 122.001 3.00 -J7J C13 C14 S15 107.804 3.00 -J7J C18 C17 C12 177.268 1.79 -J7J C19 C18 C17 176.888 1.50 -J7J C24 C19 C18 120.416 1.50 -J7J C24 C19 C20 118.968 1.50 -J7J C18 C19 C20 120.616 1.50 -J7J C19 C20 C21 121.252 1.50 -J7J C19 C20 H3 119.411 1.50 -J7J C21 C20 H3 119.337 1.50 -J7J C22 C21 C20 118.821 1.50 -J7J C22 C21 C26 120.696 1.50 -J7J C20 C21 C26 120.483 1.50 -J7J C23 C22 C21 120.580 1.50 -J7J C23 C22 H4 119.721 1.50 -J7J C21 C22 H4 119.699 1.50 -J7J C24 C23 C22 120.153 1.50 -J7J C24 C23 H5 119.924 1.50 -J7J C22 C23 H5 119.924 1.50 -J7J C23 C24 C19 120.225 1.50 -J7J C23 C24 H6 119.858 1.50 -J7J C19 C24 H6 119.916 1.50 -J7J C21 C26 O27 111.861 1.83 -J7J C21 C26 H7 109.239 1.50 -J7J C21 C26 H8 109.239 1.50 -J7J O27 C26 H7 109.107 1.50 -J7J O27 C26 H8 109.107 1.50 -J7J H7 C26 H8 107.986 1.50 -J7J C3 N4 C5 117.053 1.50 -J7J N4 C5 C1 123.622 1.50 -J7J N4 C5 CL7 116.578 1.50 -J7J C1 C5 CL7 119.800 1.50 -J7J N28 C6 C3 119.187 1.86 -J7J N28 C6 C2 121.650 2.52 -J7J C3 C6 C2 119.163 1.74 -J7J C2 N8 C9 125.982 2.10 -J7J C2 N8 H9 117.439 1.50 -J7J C9 N8 H9 116.578 1.50 -J7J N8 C9 N16 112.925 1.50 -J7J N8 C9 O10 124.596 1.50 -J7J N16 C9 O10 122.479 1.50 -J7J C12 N11 S15 107.804 3.00 -J7J C14 S15 N11 107.804 3.00 -J7J C9 N16 C14 125.649 2.40 -J7J C9 N16 H10 117.607 1.50 -J7J C14 N16 H10 116.744 2.55 -J7J C26 O27 H11 108.716 3.00 -J7J C6 N28 H12 119.789 2.29 -J7J C6 N28 H13 119.789 2.29 -J7J H12 N28 H13 120.421 3.00 +J7J C2 C1 C5 119.147 1.50 +J7J C2 C1 H1 119.651 1.50 +J7J C5 C1 H1 121.202 1.50 +J7J C6 C2 N8 120.529 3.00 +J7J C6 C2 C1 118.549 3.00 +J7J N8 C2 C1 120.922 3.00 +J7J C6 C3 N4 121.779 1.50 +J7J C6 C3 H2 119.396 1.51 +J7J N4 C3 H2 118.826 1.50 +J7J C13 C12 C17 128.466 2.44 +J7J C13 C12 N11 109.866 3.00 +J7J C17 C12 N11 121.668 1.50 +J7J BR2 C13 C14 126.918 3.00 +J7J BR2 C13 C12 124.292 1.50 +J7J C14 C13 C12 108.790 3.00 +J7J N16 C14 C13 128.619 3.00 +J7J N16 C14 S15 121.722 3.00 +J7J C13 C14 S15 109.658 3.00 +J7J C18 C17 C12 180.000 3.00 +J7J C19 C18 C17 180.000 3.00 +J7J C24 C19 C18 120.548 1.50 +J7J C24 C19 C20 119.250 1.50 +J7J C18 C19 C20 120.201 1.50 +J7J C19 C20 C21 121.486 1.50 +J7J C19 C20 H3 119.366 1.50 +J7J C21 C20 H3 119.147 1.50 +J7J C22 C21 C20 118.636 1.50 +J7J C22 C21 C26 120.854 1.50 +J7J C20 C21 C26 120.510 1.50 +J7J C23 C22 C21 120.455 1.50 +J7J C23 C22 H4 119.789 1.50 +J7J C21 C22 H4 119.755 1.50 +J7J C24 C23 C22 120.133 1.50 +J7J C24 C23 H5 119.934 1.50 +J7J C22 C23 H5 119.934 1.50 +J7J C23 C24 C19 120.039 1.50 +J7J C23 C24 H6 119.960 1.50 +J7J C19 C24 H6 120.001 1.50 +J7J C21 C26 O27 111.793 3.00 +J7J C21 C26 H7 109.227 1.50 +J7J C21 C26 H8 109.227 1.50 +J7J O27 C26 H7 109.153 1.50 +J7J O27 C26 H8 109.153 1.50 +J7J H7 C26 H8 107.993 1.50 +J7J C3 N4 C5 116.979 1.52 +J7J N4 C5 C1 123.425 1.50 +J7J N4 C5 CL7 116.669 1.50 +J7J C1 C5 CL7 119.906 1.50 +J7J N28 C6 C3 119.438 2.59 +J7J N28 C6 C2 120.441 3.00 +J7J C3 C6 C2 120.120 1.50 +J7J C2 N8 C9 126.309 3.00 +J7J C2 N8 H9 117.522 1.50 +J7J C9 N8 H9 116.169 3.00 +J7J N8 C9 N16 112.979 2.59 +J7J N8 C9 O10 124.961 1.50 +J7J N16 C9 O10 122.060 1.78 +J7J C12 N11 S15 109.073 1.50 +J7J C14 S15 N11 102.612 1.50 +J7J C9 N16 C14 124.863 1.50 +J7J C9 N16 H10 118.673 3.00 +J7J C14 N16 H10 116.464 3.00 +J7J C26 O27 H11 109.007 3.00 +J7J C6 N28 H12 119.788 3.00 +J7J C6 N28 H13 119.788 3.00 +J7J H12 N28 H13 120.423 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -198,104 +246,127 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -J7J const_33 C5 C1 C2 N8 180.000 10.0 2 -J7J const_55 C2 C1 C5 CL7 180.000 10.0 2 -J7J const_26 C26 C21 C22 C23 180.000 10.0 2 -J7J sp2_sp3_2 C22 C21 C26 O27 -90.000 10.0 6 -J7J const_20 C21 C22 C23 C24 0.000 10.0 2 -J7J const_16 C22 C23 C24 C19 0.000 10.0 2 -J7J sp3_sp3_1 C21 C26 O27 H11 180.000 10.0 3 -J7J const_47 CL7 C5 N4 C3 180.000 10.0 2 -J7J sp2_sp2_1 C3 C6 N28 H12 180.000 5.0 2 -J7J sp2_sp2_9 N16 C9 N8 C2 180.000 5.0 2 -J7J const_39 N8 C2 C6 N28 0.000 10.0 2 -J7J sp2_sp2_5 C6 C2 N8 C9 180.000 5.0 2 -J7J sp2_sp2_13 N8 C9 N16 C14 180.000 5.0 2 -J7J const_11 C12 N11 S15 C14 0.000 10.0 2 -J7J const_44 C6 C3 N4 C5 0.000 10.0 2 -J7J const_41 N4 C3 C6 N28 180.000 10.0 2 -J7J const_53 C17 C12 N11 S15 180.000 10.0 2 -J7J const_sp2_sp2_4 C17 C12 C13 BR2 0.000 5.0 2 -J7J other_tor_4 C18 C17 C12 C13 90.000 10.0 1 -J7J const_sp2_sp2_8 BR2 C13 C14 N16 0.000 5.0 2 -J7J const_10 N16 C14 S15 N11 180.000 10.0 2 -J7J sp2_sp2_17 C13 C14 N16 C9 180.000 5.0 2 -J7J other_tor_3 C12 C17 C18 C19 180.000 10.0 1 -J7J other_tor_1 C17 C18 C19 C24 90.000 10.0 1 -J7J const_14 C18 C19 C24 C23 180.000 10.0 2 -J7J const_50 C18 C19 C20 C21 180.000 10.0 2 -J7J const_29 C19 C20 C21 C26 180.000 10.0 2 +J7J const_0 C5 C1 C2 N8 180.000 0.0 1 +J7J const_1 C2 C1 C5 CL7 180.000 0.0 1 +J7J const_2 C26 C21 C22 C23 180.000 0.0 1 +J7J sp2_sp3_1 C22 C21 C26 O27 -90.000 20.0 6 +J7J const_3 C21 C22 C23 C24 0.000 0.0 1 +J7J const_4 C22 C23 C24 C19 0.000 0.0 1 +J7J sp3_sp3_1 C21 C26 O27 H11 180.000 10.0 3 +J7J const_5 CL7 C5 N4 C3 180.000 0.0 1 +J7J sp2_sp2_1 C3 C6 N28 H12 180.000 5.0 2 +J7J sp2_sp2_2 N16 C9 N8 C2 180.000 5.0 2 +J7J const_6 N8 C2 C6 N28 0.000 0.0 1 +J7J sp2_sp2_3 C6 C2 N8 C9 180.000 5.0 2 +J7J sp2_sp2_4 N8 C9 N16 C14 180.000 5.0 2 +J7J const_7 C12 N11 S15 C14 0.000 0.0 1 +J7J const_8 C6 C3 N4 C5 0.000 0.0 1 +J7J const_9 N4 C3 C6 N28 180.000 0.0 1 +J7J const_10 C17 C12 N11 S15 180.000 0.0 1 +J7J const_11 C17 C12 C13 BR2 0.000 0.0 1 +J7J const_12 BR2 C13 C14 N16 0.000 0.0 1 +J7J const_13 N16 C14 S15 N11 180.000 0.0 1 +J7J sp2_sp2_5 C13 C14 N16 C9 180.000 5.0 2 +J7J const_14 C18 C19 C24 C23 180.000 0.0 1 +J7J const_15 C18 C19 C20 C21 180.000 0.0 1 +J7J const_16 C19 C20 C21 C26 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -J7J plan-1 C1 0.020 -J7J plan-1 C2 0.020 -J7J plan-1 C3 0.020 -J7J plan-1 C5 0.020 -J7J plan-1 C6 0.020 -J7J plan-1 CL7 0.020 -J7J plan-1 H1 0.020 -J7J plan-1 H2 0.020 -J7J plan-1 N28 0.020 -J7J plan-1 N4 0.020 -J7J plan-1 N8 0.020 -J7J plan-2 C18 0.020 -J7J plan-2 C19 0.020 -J7J plan-2 C20 0.020 -J7J plan-2 C21 0.020 -J7J plan-2 C22 0.020 -J7J plan-2 C23 0.020 -J7J plan-2 C24 0.020 -J7J plan-2 C26 0.020 -J7J plan-2 H3 0.020 -J7J plan-2 H4 0.020 -J7J plan-2 H5 0.020 -J7J plan-2 H6 0.020 -J7J plan-3 BR2 0.020 -J7J plan-3 C12 0.020 -J7J plan-3 C13 0.020 -J7J plan-3 C14 0.020 -J7J plan-3 C17 0.020 -J7J plan-3 N11 0.020 -J7J plan-3 N16 0.020 -J7J plan-3 S15 0.020 -J7J plan-4 C2 0.020 -J7J plan-4 C9 0.020 -J7J plan-4 H9 0.020 -J7J plan-4 N8 0.020 -J7J plan-5 C9 0.020 -J7J plan-5 N16 0.020 -J7J plan-5 N8 0.020 -J7J plan-5 O10 0.020 -J7J plan-6 C14 0.020 -J7J plan-6 C9 0.020 -J7J plan-6 H10 0.020 -J7J plan-6 N16 0.020 -J7J plan-7 C6 0.020 -J7J plan-7 H12 0.020 -J7J plan-7 H13 0.020 -J7J plan-7 N28 0.020 +J7J plan-1 C1 0.020 +J7J plan-1 C2 0.020 +J7J plan-1 C3 0.020 +J7J plan-1 C5 0.020 +J7J plan-1 C6 0.020 +J7J plan-1 CL7 0.020 +J7J plan-1 H1 0.020 +J7J plan-1 H2 0.020 +J7J plan-1 N28 0.020 +J7J plan-1 N4 0.020 +J7J plan-1 N8 0.020 +J7J plan-2 C18 0.020 +J7J plan-2 C19 0.020 +J7J plan-2 C20 0.020 +J7J plan-2 C21 0.020 +J7J plan-2 C22 0.020 +J7J plan-2 C23 0.020 +J7J plan-2 C24 0.020 +J7J plan-2 C26 0.020 +J7J plan-2 H3 0.020 +J7J plan-2 H4 0.020 +J7J plan-2 H5 0.020 +J7J plan-2 H6 0.020 +J7J plan-3 BR2 0.020 +J7J plan-3 C12 0.020 +J7J plan-3 C13 0.020 +J7J plan-3 C14 0.020 +J7J plan-3 C17 0.020 +J7J plan-3 N11 0.020 +J7J plan-3 N16 0.020 +J7J plan-3 S15 0.020 +J7J plan-4 C2 0.020 +J7J plan-4 C9 0.020 +J7J plan-4 H9 0.020 +J7J plan-4 N8 0.020 +J7J plan-5 C9 0.020 +J7J plan-5 N16 0.020 +J7J plan-5 N8 0.020 +J7J plan-5 O10 0.020 +J7J plan-6 C14 0.020 +J7J plan-6 C9 0.020 +J7J plan-6 H10 0.020 +J7J plan-6 N16 0.020 +J7J plan-7 C6 0.020 +J7J plan-7 H12 0.020 +J7J plan-7 H13 0.020 +J7J plan-7 N28 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +J7J ring-1 C1 YES +J7J ring-1 C2 YES +J7J ring-1 C3 YES +J7J ring-1 N4 YES +J7J ring-1 C5 YES +J7J ring-1 C6 YES +J7J ring-2 C19 YES +J7J ring-2 C20 YES +J7J ring-2 C21 YES +J7J ring-2 C22 YES +J7J ring-2 C23 YES +J7J ring-2 C24 YES +J7J ring-3 C12 YES +J7J ring-3 C13 YES +J7J ring-3 C14 YES +J7J ring-3 N11 YES +J7J ring-3 S15 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -J7J SMILES ACDLabs 12.01 c1c(ncc(c1NC(=O)Nc2c(c(ns2)C#Cc3cc(CO)ccc3)Br)N)Cl -J7J InChI InChI 1.03 InChI=1S/C18H13BrClN5O2S/c19-16-13(5-4-10-2-1-3-11(6-10)9-26)25-28-17(16)24-18(27)23-14-7-15(20)22-8-12(14)21/h1-3,6-8,26H,9,21H2,(H2,22,23,24,27) -J7J InChIKey InChI 1.03 SCBJKSKAVQQJMV-UHFFFAOYSA-N -J7J SMILES_CANONICAL CACTVS 3.385 Nc1cnc(Cl)cc1NC(=O)Nc2snc(C#Cc3cccc(CO)c3)c2Br -J7J SMILES CACTVS 3.385 Nc1cnc(Cl)cc1NC(=O)Nc2snc(C#Cc3cccc(CO)c3)c2Br -J7J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc(cc(c1)C#Cc2c(c(sn2)NC(=O)Nc3cc(ncc3N)Cl)Br)CO -J7J SMILES "OpenEye OEToolkits" 2.0.6 c1cc(cc(c1)C#Cc2c(c(sn2)NC(=O)Nc3cc(ncc3N)Cl)Br)CO +J7J SMILES ACDLabs 12.01 "c1c(ncc(c1NC(=O)Nc2c(c(ns2)C#Cc3cc(CO)ccc3)Br)N)Cl" +J7J InChI InChI 1.03 "InChI=1S/C18H13BrClN5O2S/c19-16-13(5-4-10-2-1-3-11(6-10)9-26)25-28-17(16)24-18(27)23-14-7-15(20)22-8-12(14)21/h1-3,6-8,26H,9,21H2,(H2,22,23,24,27)" +J7J InChIKey InChI 1.03 SCBJKSKAVQQJMV-UHFFFAOYSA-N +J7J SMILES_CANONICAL CACTVS 3.385 "Nc1cnc(Cl)cc1NC(=O)Nc2snc(C#Cc3cccc(CO)c3)c2Br" +J7J SMILES CACTVS 3.385 "Nc1cnc(Cl)cc1NC(=O)Nc2snc(C#Cc3cccc(CO)c3)c2Br" +J7J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C#Cc2c(c(sn2)NC(=O)Nc3cc(ncc3N)Cl)Br)CO" +J7J SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C#Cc2c(c(sn2)NC(=O)Nc3cc(ncc3N)Cl)Br)CO" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -J7J acedrg 243 "dictionary generator" -J7J acedrg_database 11 "data source" -J7J rdkit 2017.03.2 "Chemoinformatics tool" -J7J refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J7J acedrg 326 "dictionary generator" +J7J acedrg_database 12 "data source" +J7J rdkit 2023.03.3 "Chemoinformatics tool" +J7J servalcat 0.4.120 'optimization tool' diff --git a/j/J8F.cif b/j/J8F.cif index 985a3c503..f6a58003f 100644 --- a/j/J8F.cif +++ b/j/J8F.cif @@ -7,110 +7,156 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -J8F J8F 4-[(~{Z})-1-cyano-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]benzenecarbonitrile NON-POLYMER 40 23 . +J8F J8F "4-[(~{Z})-1-cyano-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]benzenecarbonitrile" NON-POLYMER 40 23 . data_comp_J8F loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -J8F C10 C C1 0 31.564 14.242 2.188 -J8F N12 N NSP 0 30.935 13.455 5.519 -J8F C13 C CR6 0 31.183 12.895 1.749 -J8F C15 C CR16 0 31.795 10.615 1.173 -J8F C17 C CR16 0 29.481 11.301 1.067 -J8F C20 C CH3 0 30.440 7.854 1.300 -J8F C21 C CH2 0 27.896 8.561 -0.546 -J8F C01 C CR16 0 31.464 18.606 3.328 -J8F C02 C CR16 0 31.143 17.279 3.099 -J8F C03 C CR6 0 31.895 16.242 3.655 -J8F C04 C CR16 0 32.988 16.585 4.455 -J8F C05 C CR16 0 33.320 17.911 4.693 -J8F C06 C CR6 0 32.556 18.925 4.127 -J8F C07 C CSP 0 32.894 20.304 4.370 -J8F C09 C C 0 31.545 14.824 3.405 -J8F C11 C CSP 0 31.170 14.075 4.574 -J8F C14 C CR16 0 32.142 11.888 1.585 -J8F C16 C CR6 0 30.449 10.284 0.901 -J8F C18 C CR16 0 29.850 12.567 1.480 -J8F C19 C CH2 0 29.374 8.791 -0.757 -J8F N08 N NSP 0 33.143 21.411 4.557 -J8F N22 N N 0 30.095 9.025 0.492 -J8F O23 O OH1 0 27.604 7.179 -0.428 -J8F H1 H H 0 31.879 14.803 1.490 -J8F H2 H H 0 32.462 9.958 1.071 -J8F H3 H H 0 28.576 11.110 0.893 -J8F H4 H H 0 30.338 8.066 2.242 -J8F H5 H H 0 31.360 7.599 1.126 -J8F H6 H H 0 29.853 7.114 1.073 -J8F H7 H H 0 27.400 8.933 -1.301 -J8F H8 H H 0 27.605 9.024 0.263 -J8F H9 H H 0 30.942 19.288 2.942 -J8F H10 H H 0 30.402 17.071 2.557 -J8F H11 H H 0 33.508 15.902 4.840 -J8F H12 H H 0 34.061 18.119 5.235 -J8F H13 H H 0 33.046 12.083 1.760 -J8F H14 H H 0 29.186 13.227 1.583 -J8F H15 H H 0 29.492 9.559 -1.351 -J8F H16 H H 0 29.755 8.009 -1.206 -J8F H17 H H 0 26.858 7.086 -0.042 +J8F C10 C1 C C1 0 31.177 14.207 2.384 +J8F N12 N1 N NSP 0 32.796 13.198 5.286 +J8F C13 C2 C CR6 0 30.975 12.833 1.872 +J8F C15 C3 C CR16 0 31.380 10.438 1.740 +J8F C17 C4 C CR16 0 29.812 11.440 0.250 +J8F C20 C5 C CH3 0 31.088 7.846 0.388 +J8F C21 C6 C CH2 0 27.748 8.523 -0.133 +J8F C01 C7 C CR16 0 31.666 18.579 3.145 +J8F C02 C8 C CR16 0 31.457 17.235 2.907 +J8F C03 C9 C CR6 0 32.044 16.238 3.701 +J8F C04 C10 C CR16 0 32.877 16.682 4.740 +J8F C05 C11 C CR16 0 33.094 18.021 4.984 +J8F C06 C12 C CR6 0 32.488 18.977 4.185 +J8F C07 C13 C CSP 0 32.713 20.377 4.435 +J8F C09 C14 C C 0 31.827 14.748 3.449 +J8F C11 C15 C CSP 0 32.366 13.879 4.473 +J8F C14 C16 C CR16 0 31.628 11.677 2.294 +J8F C16 C17 C CR6 0 30.466 10.250 0.668 +J8F C18 C18 C CR16 0 30.079 12.669 0.817 +J8F C19 C19 C CH2 0 29.084 8.707 -0.817 +J8F N08 N2 N NSP 0 32.891 21.488 4.634 +J8F N22 N3 N NH0 0 30.205 8.983 0.105 +J8F O23 O1 O OH1 0 27.653 7.244 0.474 +J8F H1 H1 H H 0 30.756 14.851 1.848 +J8F H2 H2 H H 0 31.848 9.700 2.082 +J8F H3 H3 H H 0 29.190 11.405 -0.450 +J8F H4 H4 H H 0 30.850 7.069 -0.149 +J8F H5 H5 H H 0 31.015 7.597 1.327 +J8F H6 H6 H H 0 32.010 8.085 0.185 +J8F H7 H7 H H 0 27.031 8.624 -0.791 +J8F H8 H8 H H 0 27.634 9.215 0.549 +J8F H9 H9 H H 0 31.249 19.223 2.596 +J8F H10 H10 H H 0 30.891 16.991 2.199 +J8F H11 H11 H H 0 33.300 16.054 5.296 +J8F H12 H12 H H 0 33.656 18.283 5.694 +J8F H13 H13 H H 0 32.251 11.733 2.992 +J8F H14 H14 H H 0 29.617 13.422 0.491 +J8F H15 H15 H H 0 29.006 9.436 -1.461 +J8F H16 H16 H H 0 29.270 7.899 -1.336 +J8F H17 H17 H H 0 26.896 7.173 0.844 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J8F C10 C(C[6a]C[6a]2)(CC[6a]C)(H) +J8F N12 N(CC) +J8F C13 C[6a](C[6a]C[6a]H)2(CCH){1|C<3>,2|H<1>} +J8F C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +J8F C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +J8F C20 C(NC[6a]C)(H)3 +J8F C21 C(CHHN)(OH)(H)2 +J8F C01 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +J8F C02 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +J8F C03 C[6a](C[6a]C[6a]H)2(CCC){1|C<3>,2|H<1>} +J8F C04 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +J8F C05 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +J8F C06 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +J8F C07 C(C[6a]C[6a]2)(N) +J8F C09 C(C[6a]C[6a]2)(CC[6a]H)(CN) +J8F C11 C(CC[6a]C)(N) +J8F C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +J8F C16 C[6a](C[6a]C[6a]H)2(NCC){1|C<3>,2|H<1>} +J8F C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +J8F C19 C(NC[6a]C)(CHHO)(H)2 +J8F N08 N(CC[6a]) +J8F N22 N(C[6a]C[6a]2)(CCHH)(CH3) +J8F O23 O(CCHH)(H) +J8F H1 H(CC[6a]C) +J8F H2 H(C[6a]C[6a]2) +J8F H3 H(C[6a]C[6a]2) +J8F H4 H(CHHN) +J8F H5 H(CHHN) +J8F H6 H(CHHN) +J8F H7 H(CCHO) +J8F H8 H(CCHO) +J8F H9 H(C[6a]C[6a]2) +J8F H10 H(C[6a]C[6a]2) +J8F H11 H(C[6a]C[6a]2) +J8F H12 H(C[6a]C[6a]2) +J8F H13 H(C[6a]C[6a]2) +J8F H14 H(C[6a]C[6a]2) +J8F H15 H(CCHN) +J8F H16 H(CCHN) +J8F H17 H(OC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -J8F C21 C19 SINGLE n 1.509 0.0141 1.509 0.0141 -J8F C19 N22 SINGLE n 1.459 0.0102 1.459 0.0102 -J8F C21 O23 SINGLE n 1.417 0.0159 1.417 0.0159 +J8F C21 C19 SINGLE n 1.508 0.0156 1.508 0.0156 +J8F C19 N22 SINGLE n 1.461 0.0100 1.461 0.0100 +J8F C21 O23 SINGLE n 1.419 0.0168 1.419 0.0168 J8F C17 C18 DOUBLE y 1.379 0.0100 1.379 0.0100 -J8F C17 C16 SINGLE y 1.409 0.0111 1.409 0.0111 -J8F C16 N22 SINGLE n 1.368 0.0142 1.368 0.0142 -J8F C20 N22 SINGLE n 1.461 0.0146 1.461 0.0146 -J8F C13 C18 SINGLE y 1.396 0.0100 1.396 0.0100 -J8F C15 C16 DOUBLE y 1.409 0.0111 1.409 0.0111 -J8F C10 C13 SINGLE n 1.467 0.0100 1.467 0.0100 -J8F C13 C14 DOUBLE y 1.396 0.0100 1.396 0.0100 +J8F C17 C16 SINGLE y 1.405 0.0126 1.405 0.0126 +J8F C16 N22 SINGLE n 1.384 0.0100 1.384 0.0100 +J8F C20 N22 SINGLE n 1.454 0.0100 1.454 0.0100 +J8F C13 C18 SINGLE y 1.394 0.0103 1.394 0.0103 +J8F C15 C16 DOUBLE y 1.405 0.0126 1.405 0.0126 +J8F C10 C13 SINGLE n 1.465 0.0126 1.465 0.0126 +J8F C13 C14 DOUBLE y 1.394 0.0103 1.394 0.0103 J8F C15 C14 SINGLE y 1.379 0.0100 1.379 0.0100 -J8F C10 C09 DOUBLE n 1.348 0.0100 1.348 0.0100 +J8F C10 C09 DOUBLE n 1.349 0.0100 1.349 0.0100 J8F C01 C02 DOUBLE y 1.381 0.0100 1.381 0.0100 -J8F C02 C03 SINGLE y 1.393 0.0100 1.393 0.0100 -J8F C01 C06 SINGLE y 1.386 0.0109 1.386 0.0109 -J8F C03 C09 SINGLE n 1.482 0.0100 1.482 0.0100 -J8F C09 C11 SINGLE n 1.438 0.0100 1.438 0.0100 -J8F C03 C04 DOUBLE y 1.393 0.0100 1.393 0.0100 -J8F C06 C07 SINGLE n 1.441 0.0112 1.441 0.0112 -J8F C05 C06 DOUBLE y 1.386 0.0109 1.386 0.0109 -J8F N12 C11 TRIPLE n 1.149 0.0200 1.149 0.0200 -J8F C07 N08 TRIPLE n 1.149 0.0200 1.149 0.0200 -J8F C04 C05 SINGLE y 1.383 0.0120 1.383 0.0120 -J8F C10 H1 SINGLE n 1.082 0.0130 0.949 0.0200 -J8F C15 H2 SINGLE n 1.082 0.0130 0.942 0.0198 -J8F C17 H3 SINGLE n 1.082 0.0130 0.942 0.0198 -J8F C20 H4 SINGLE n 1.089 0.0100 0.971 0.0181 -J8F C20 H5 SINGLE n 1.089 0.0100 0.971 0.0181 -J8F C20 H6 SINGLE n 1.089 0.0100 0.971 0.0181 -J8F C21 H7 SINGLE n 1.089 0.0100 0.977 0.0146 -J8F C21 H8 SINGLE n 1.089 0.0100 0.977 0.0146 -J8F C01 H9 SINGLE n 1.082 0.0130 0.941 0.0168 -J8F C02 H10 SINGLE n 1.082 0.0130 0.941 0.0168 -J8F C04 H11 SINGLE n 1.082 0.0130 0.941 0.0168 -J8F C05 H12 SINGLE n 1.082 0.0130 0.941 0.0168 -J8F C14 H13 SINGLE n 1.082 0.0130 0.941 0.0168 -J8F C18 H14 SINGLE n 1.082 0.0130 0.941 0.0168 -J8F C19 H15 SINGLE n 1.089 0.0100 0.978 0.0122 -J8F C19 H16 SINGLE n 1.089 0.0100 0.978 0.0122 -J8F O23 H17 SINGLE n 0.970 0.0120 0.846 0.0200 +J8F C02 C03 SINGLE y 1.396 0.0100 1.396 0.0100 +J8F C01 C06 SINGLE y 1.388 0.0115 1.388 0.0115 +J8F C03 C09 SINGLE n 1.487 0.0150 1.487 0.0150 +J8F C09 C11 SINGLE n 1.442 0.0144 1.442 0.0144 +J8F C03 C04 DOUBLE y 1.396 0.0100 1.396 0.0100 +J8F C06 C07 SINGLE n 1.440 0.0107 1.440 0.0107 +J8F C05 C06 DOUBLE y 1.388 0.0115 1.388 0.0115 +J8F N12 C11 TRIPLE n 1.144 0.0100 1.144 0.0100 +J8F C07 N08 TRIPLE n 1.143 0.0104 1.143 0.0104 +J8F C04 C05 SINGLE y 1.378 0.0100 1.378 0.0100 +J8F C10 H1 SINGLE n 1.085 0.0150 0.943 0.0173 +J8F C15 H2 SINGLE n 1.085 0.0150 0.942 0.0189 +J8F C17 H3 SINGLE n 1.085 0.0150 0.942 0.0189 +J8F C20 H4 SINGLE n 1.092 0.0100 0.973 0.0189 +J8F C20 H5 SINGLE n 1.092 0.0100 0.973 0.0189 +J8F C20 H6 SINGLE n 1.092 0.0100 0.973 0.0189 +J8F C21 H7 SINGLE n 1.092 0.0100 0.978 0.0142 +J8F C21 H8 SINGLE n 1.092 0.0100 0.978 0.0142 +J8F C01 H9 SINGLE n 1.085 0.0150 0.943 0.0163 +J8F C02 H10 SINGLE n 1.085 0.0150 0.942 0.0169 +J8F C04 H11 SINGLE n 1.085 0.0150 0.942 0.0169 +J8F C05 H12 SINGLE n 1.085 0.0150 0.943 0.0163 +J8F C14 H13 SINGLE n 1.085 0.0150 0.942 0.0169 +J8F C18 H14 SINGLE n 1.085 0.0150 0.942 0.0169 +J8F C19 H15 SINGLE n 1.092 0.0100 0.978 0.0140 +J8F C19 H16 SINGLE n 1.092 0.0100 0.978 0.0140 +J8F O23 H17 SINGLE n 0.972 0.0180 0.846 0.0200 loop_ _chem_comp_angle.comp_id @@ -119,72 +165,72 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -J8F C13 C10 C09 131.277 1.50 -J8F C13 C10 H1 114.300 1.50 -J8F C09 C10 H1 114.423 1.50 -J8F C18 C13 C10 121.264 3.00 -J8F C18 C13 C14 117.472 1.50 -J8F C10 C13 C14 121.264 3.00 -J8F C16 C15 C14 120.808 1.50 -J8F C16 C15 H2 119.360 1.50 -J8F C14 C15 H2 119.832 1.50 -J8F C18 C17 C16 120.808 1.50 -J8F C18 C17 H3 119.832 1.50 -J8F C16 C17 H3 119.360 1.50 -J8F N22 C20 H4 109.583 1.50 -J8F N22 C20 H5 109.583 1.50 -J8F N22 C20 H6 109.583 1.50 -J8F H4 C20 H5 109.352 1.56 -J8F H4 C20 H6 109.352 1.56 -J8F H5 C20 H6 109.352 1.56 -J8F C19 C21 O23 111.043 1.50 -J8F C19 C21 H7 109.423 1.50 -J8F C19 C21 H8 109.423 1.50 -J8F O23 C21 H7 109.500 1.50 -J8F O23 C21 H8 109.500 1.50 -J8F H7 C21 H8 108.121 1.50 -J8F C02 C01 C06 119.734 1.50 -J8F C02 C01 H9 119.870 1.50 -J8F C06 C01 H9 120.395 1.50 -J8F C01 C02 C03 121.316 1.50 -J8F C01 C02 H10 119.398 1.50 -J8F C03 C02 H10 119.287 1.50 -J8F C02 C03 C09 121.052 1.50 -J8F C02 C03 C04 117.896 1.50 -J8F C09 C03 C04 121.052 1.50 -J8F C03 C04 C05 121.316 1.50 -J8F C03 C04 H11 119.287 1.50 -J8F C05 C04 H11 119.398 1.50 -J8F C06 C05 C04 119.734 1.50 -J8F C06 C05 H12 120.395 1.50 -J8F C04 C05 H12 119.870 1.50 -J8F C01 C06 C07 119.998 1.50 -J8F C01 C06 C05 120.004 1.50 -J8F C07 C06 C05 119.998 1.50 -J8F C06 C07 N08 177.968 1.50 -J8F C10 C09 C03 124.160 1.80 -J8F C10 C09 C11 120.631 1.50 -J8F C03 C09 C11 115.209 1.50 +J8F C13 C10 C09 131.253 2.00 +J8F C13 C10 H1 114.396 1.50 +J8F C09 C10 H1 114.351 1.50 +J8F C18 C13 C10 121.260 3.00 +J8F C18 C13 C14 117.480 1.50 +J8F C10 C13 C14 121.260 3.00 +J8F C16 C15 C14 120.822 1.50 +J8F C16 C15 H2 119.344 1.50 +J8F C14 C15 H2 119.834 1.50 +J8F C18 C17 C16 120.822 1.50 +J8F C18 C17 H3 119.834 1.50 +J8F C16 C17 H3 119.344 1.50 +J8F N22 C20 H4 109.649 1.50 +J8F N22 C20 H5 109.649 1.50 +J8F N22 C20 H6 109.649 1.50 +J8F H4 C20 H5 109.349 2.63 +J8F H4 C20 H6 109.349 2.63 +J8F H5 C20 H6 109.349 2.63 +J8F C19 C21 O23 111.237 2.62 +J8F C19 C21 H7 109.383 1.50 +J8F C19 C21 H8 109.383 1.50 +J8F O23 C21 H7 109.382 1.50 +J8F O23 C21 H8 109.382 1.50 +J8F H7 C21 H8 108.068 1.50 +J8F C02 C01 C06 119.742 1.50 +J8F C02 C01 H9 119.890 1.50 +J8F C06 C01 H9 120.367 1.50 +J8F C01 C02 C03 121.266 1.50 +J8F C01 C02 H10 119.474 1.50 +J8F C03 C02 H10 119.261 1.50 +J8F C02 C03 C09 121.041 1.58 +J8F C02 C03 C04 117.918 1.50 +J8F C09 C03 C04 121.041 1.58 +J8F C03 C04 C05 121.266 1.50 +J8F C03 C04 H11 119.261 1.50 +J8F C05 C04 H11 119.474 1.50 +J8F C06 C05 C04 119.742 1.50 +J8F C06 C05 H12 120.367 1.50 +J8F C04 C05 H12 119.890 1.50 +J8F C01 C06 C07 119.967 1.50 +J8F C01 C06 C05 120.066 1.50 +J8F C07 C06 C05 119.967 1.50 +J8F C06 C07 N08 180.000 3.00 +J8F C10 C09 C03 124.110 1.60 +J8F C10 C09 C11 120.788 1.80 +J8F C03 C09 C11 115.102 1.50 J8F C09 C11 N12 180.000 3.00 -J8F C13 C14 C15 121.684 1.50 -J8F C13 C14 H13 119.182 1.50 -J8F C15 C14 H13 119.133 1.50 -J8F C17 C16 N22 121.228 1.50 -J8F C17 C16 C15 117.545 1.50 -J8F N22 C16 C15 121.228 1.50 -J8F C17 C18 C13 121.684 1.50 -J8F C17 C18 H14 119.133 1.50 -J8F C13 C18 H14 119.182 1.50 -J8F C21 C19 N22 111.856 3.00 -J8F C21 C19 H15 108.885 1.50 -J8F C21 C19 H16 108.885 1.50 -J8F N22 C19 H15 109.258 1.50 -J8F N22 C19 H16 109.258 1.50 -J8F H15 C19 H16 107.762 1.50 -J8F C19 N22 C16 121.951 1.50 -J8F C19 N22 C20 117.333 1.50 -J8F C16 N22 C20 120.717 1.50 -J8F C21 O23 H17 109.054 3.00 +J8F C13 C14 C15 121.703 1.50 +J8F C13 C14 H13 119.168 1.50 +J8F C15 C14 H13 119.129 1.50 +J8F C17 C16 N22 121.264 1.50 +J8F C17 C16 C15 117.471 2.01 +J8F N22 C16 C15 121.264 1.50 +J8F C17 C18 C13 121.703 1.50 +J8F C17 C18 H14 119.129 1.50 +J8F C13 C18 H14 119.168 1.50 +J8F C21 C19 N22 112.602 3.00 +J8F C21 C19 H15 108.850 1.50 +J8F C21 C19 H16 108.850 1.50 +J8F N22 C19 H15 109.077 1.50 +J8F N22 C19 H16 109.077 1.50 +J8F H15 C19 H16 107.750 1.50 +J8F C19 N22 C16 122.451 1.50 +J8F C19 N22 C20 117.329 1.50 +J8F C16 N22 C20 120.219 2.10 +J8F C21 O23 H17 108.837 3.00 loop_ _chem_comp_tor.comp_id @@ -196,28 +242,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -J8F sp2_sp2_11 C11 C09 C10 C13 0.000 5.0 2 -J8F sp2_sp2_5 C09 C10 C13 C18 180.000 5.0 2 -J8F const_13 C03 C04 C05 C06 0.000 10.0 2 -J8F const_18 C04 C05 C06 C07 180.000 10.0 2 -J8F other_tor_3 N08 C07 C06 C01 90.000 10.0 1 -J8F other_tor_1 N12 C11 C09 C10 90.000 10.0 1 -J8F sp2_sp2_1 C17 C16 N22 C19 180.000 5.0 2 -J8F sp2_sp3_5 C20 N22 C19 C21 -60.000 10.0 6 -J8F const_43 C10 C13 C14 C15 180.000 10.0 2 -J8F const_23 C10 C13 C18 C17 180.000 10.0 2 -J8F const_37 C13 C14 C15 C16 0.000 10.0 2 -J8F const_34 C14 C15 C16 N22 180.000 10.0 2 -J8F const_31 N22 C16 C17 C18 180.000 10.0 2 -J8F const_25 C16 C17 C18 C13 0.000 10.0 2 -J8F sp2_sp3_7 C19 N22 C20 H4 0.000 10.0 6 +J8F sp2_sp2_1 C11 C09 C10 C13 0.000 5.0 2 +J8F sp2_sp2_2 C09 C10 C13 C18 180.000 5.0 2 +J8F const_0 C03 C04 C05 C06 0.000 0.0 1 +J8F const_1 C04 C05 C06 C07 180.000 0.0 1 +J8F sp2_sp2_3 C17 C16 N22 C19 180.000 5.0 2 +J8F sp2_sp3_1 C20 N22 C19 C21 -60.000 20.0 6 +J8F const_2 C10 C13 C14 C15 180.000 0.0 1 +J8F const_3 C10 C13 C18 C17 180.000 0.0 1 +J8F const_4 C13 C14 C15 C16 0.000 0.0 1 +J8F const_5 C14 C15 C16 N22 180.000 0.0 1 +J8F const_6 N22 C16 C17 C18 180.000 0.0 1 +J8F const_7 C16 C17 C18 C13 0.000 0.0 1 +J8F sp2_sp3_2 C19 N22 C20 H4 0.000 20.0 6 J8F sp3_sp3_1 N22 C19 C21 O23 180.000 10.0 3 -J8F sp3_sp3_10 C19 C21 O23 H17 180.000 10.0 3 -J8F const_46 C02 C01 C06 C07 180.000 10.0 2 -J8F const_sp2_sp2_1 C06 C01 C02 C03 0.000 5.0 2 -J8F const_sp2_sp2_6 C01 C02 C03 C09 180.000 5.0 2 -J8F const_11 C09 C03 C04 C05 180.000 10.0 2 -J8F sp2_sp2_13 C02 C03 C09 C10 180.000 5.0 2 +J8F sp3_sp3_2 C19 C21 O23 H17 180.000 10.0 3 +J8F const_8 C02 C01 C06 C07 180.000 0.0 1 +J8F const_9 C06 C01 C02 C03 0.000 0.0 1 +J8F const_10 C01 C02 C03 C09 180.000 0.0 1 +J8F const_11 C09 C03 C04 C05 180.000 0.0 1 +J8F sp2_sp2_4 C02 C03 C09 C10 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id @@ -235,7 +279,7 @@ J8F plan-1 C09 0.020 J8F plan-1 H10 0.020 J8F plan-1 H11 0.020 J8F plan-1 H12 0.020 -J8F plan-1 H9 0.020 +J8F plan-1 H9 0.020 J8F plan-2 C10 0.020 J8F plan-2 C13 0.020 J8F plan-2 C14 0.020 @@ -245,13 +289,13 @@ J8F plan-2 C17 0.020 J8F plan-2 C18 0.020 J8F plan-2 H13 0.020 J8F plan-2 H14 0.020 -J8F plan-2 H2 0.020 -J8F plan-2 H3 0.020 +J8F plan-2 H2 0.020 +J8F plan-2 H3 0.020 J8F plan-2 N22 0.020 J8F plan-3 C09 0.020 J8F plan-3 C10 0.020 J8F plan-3 C13 0.020 -J8F plan-3 H1 0.020 +J8F plan-3 H1 0.020 J8F plan-4 C03 0.020 J8F plan-4 C09 0.020 J8F plan-4 C10 0.020 @@ -261,25 +305,43 @@ J8F plan-5 C19 0.020 J8F plan-5 C20 0.020 J8F plan-5 N22 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +J8F ring-1 C01 YES +J8F ring-1 C02 YES +J8F ring-1 C03 YES +J8F ring-1 C04 YES +J8F ring-1 C05 YES +J8F ring-1 C06 YES +J8F ring-2 C13 YES +J8F ring-2 C15 YES +J8F ring-2 C17 YES +J8F ring-2 C14 YES +J8F ring-2 C16 YES +J8F ring-2 C18 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -J8F InChI InChI 1.03 InChI=1S/C19H17N3O/c1-22(10-11-23)19-8-4-15(5-9-19)12-18(14-21)17-6-2-16(13-20)3-7-17/h2-9,12,23H,10-11H2,1H3/b18-12+ -J8F InChIKey InChI 1.03 DIAVZHWDYXQAFC-LDADJPATSA-N -J8F SMILES_CANONICAL CACTVS 3.385 CN(CCO)c1ccc(cc1)\C=C(C#N)\c2ccc(cc2)C#N -J8F SMILES CACTVS 3.385 CN(CCO)c1ccc(cc1)C=C(C#N)c2ccc(cc2)C#N -J8F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CN(CCO)c1ccc(cc1)/C=C(\C#N)/c2ccc(cc2)C#N -J8F SMILES "OpenEye OEToolkits" 2.0.7 CN(CCO)c1ccc(cc1)C=C(C#N)c2ccc(cc2)C#N +J8F InChI InChI 1.03 "InChI=1S/C19H17N3O/c1-22(10-11-23)19-8-4-15(5-9-19)12-18(14-21)17-6-2-16(13-20)3-7-17/h2-9,12,23H,10-11H2,1H3/b18-12+" +J8F InChIKey InChI 1.03 DIAVZHWDYXQAFC-LDADJPATSA-N +J8F SMILES_CANONICAL CACTVS 3.385 "CN(CCO)c1ccc(cc1)\C=C(C#N)\c2ccc(cc2)C#N" +J8F SMILES CACTVS 3.385 "CN(CCO)c1ccc(cc1)C=C(C#N)c2ccc(cc2)C#N" +J8F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(CCO)c1ccc(cc1)/C=C(\C#N)/c2ccc(cc2)C#N" +J8F SMILES "OpenEye OEToolkits" 2.0.7 "CN(CCO)c1ccc(cc1)C=C(C#N)c2ccc(cc2)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -J8F acedrg 243 "dictionary generator" -J8F acedrg_database 11 "data source" -J8F rdkit 2017.03.2 "Chemoinformatics tool" -J8F refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J8F acedrg 326 "dictionary generator" +J8F acedrg_database 12 "data source" +J8F rdkit 2023.03.3 "Chemoinformatics tool" +J8F servalcat 0.4.120 'optimization tool' diff --git a/j/J8L.cif b/j/J8L.cif index 89992003a..8c030e180 100644 --- a/j/J8L.cif +++ b/j/J8L.cif @@ -7,120 +7,171 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -J8L J8L 4-[(~{Z})-1-cyano-2-[5-[2-(dimethylamino)ethyl-methyl-amino]pyrazin-2-yl]ethenyl]benzenecarbonitrile NON-POLYMER 45 25 . +J8L J8L "4-[(~{Z})-1-cyano-2-[5-[2-(dimethylamino)ethyl-methyl-amino]pyrazin-2-yl]ethenyl]benzenecarbonitrile" NON-POLYMER 45 25 . data_comp_J8L loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -J8L C10 C CSP 0 -0.105 21.058 15.252 -J8L C13 C CR16 0 -0.310 16.686 14.193 -J8L C15 C CR16 0 0.908 16.682 16.269 -J8L C17 C CSP 0 -0.099 14.597 15.460 -J8L C20 C CH2 0 5.235 26.347 14.495 -J8L C21 C CH2 0 5.881 26.729 15.801 -J8L C24 C CH3 0 4.818 25.882 17.815 -J8L C01 C CR16 0 2.453 24.264 13.605 -J8L C02 C CR6 0 3.409 24.691 14.555 -J8L C04 C CR16 0 3.528 22.535 15.367 -J8L C05 C CR6 0 2.583 22.111 14.428 -J8L C07 C C1 0 2.128 20.682 14.361 -J8L C08 C C 0 0.968 20.189 14.849 -J8L C09 C CR6 0 0.692 18.741 15.007 -J8L C12 C CR16 0 -0.047 18.041 14.051 -J8L C14 C CR6 0 0.169 16.004 15.306 -J8L C16 C CR16 0 1.162 18.034 16.116 -J8L C23 C CH3 0 7.149 25.436 17.423 -J8L C25 C CH3 0 2.869 27.068 14.793 -J8L N03 N NRD6 0 3.938 23.808 15.434 -J8L N06 N NRD6 0 2.053 22.988 13.551 -J8L N11 N NSP 0 -0.962 21.753 15.574 -J8L N18 N NSP 0 -0.350 13.481 15.566 -J8L N19 N N 0 3.819 25.985 14.616 -J8L N22 N NT 0 5.841 25.644 16.787 -J8L H1 H H 0 -0.810 16.234 13.537 -J8L H2 H H 0 1.235 16.226 17.025 -J8L H3 H H 0 5.731 25.591 14.110 -J8L H4 H H 0 5.317 27.103 13.874 -J8L H5 H H 0 5.424 27.518 16.160 -J8L H6 H H 0 6.812 26.981 15.625 -J8L H7 H H 0 3.958 26.061 17.387 -J8L H8 H H 0 5.075 26.651 18.361 -J8L H9 H H 0 4.737 25.092 18.384 -J8L H10 H H 0 2.087 24.880 12.996 -J8L H11 H H 0 3.889 21.902 15.976 -J8L H12 H H 0 2.692 20.054 13.941 -J8L H13 H H 0 -0.374 18.499 13.296 -J8L H14 H H 0 1.663 18.487 16.771 -J8L H15 H H 0 7.076 24.742 18.107 -J8L H16 H H 0 7.446 26.270 17.838 -J8L H17 H H 0 7.800 25.158 16.750 -J8L H18 H H 0 2.229 26.828 15.483 -J8L H19 H H 0 2.399 27.226 13.958 -J8L H20 H H 0 3.337 27.878 15.057 +J8L C10 C1 C CSP 0 0.034 20.763 14.005 +J8L C13 C2 C CR16 0 -0.408 16.563 14.543 +J8L C15 C3 C CR16 0 1.320 16.565 16.203 +J8L C17 C4 C CSP 0 0.060 14.508 15.789 +J8L C20 C5 C CH2 0 5.272 26.485 14.552 +J8L C21 C6 C CH2 0 5.738 26.940 15.933 +J8L C24 C7 C CH3 0 4.523 26.541 18.090 +J8L C01 C8 C CR16 0 2.143 24.332 14.151 +J8L C02 C9 C CR6 0 3.414 24.794 14.531 +J8L C04 C10 C CR16 0 3.906 22.602 15.180 +J8L C05 C11 C CR6 0 2.643 22.162 14.784 +J8L C07 C12 C C1 0 2.272 20.732 14.941 +J8L C08 C13 C C 0 1.119 20.067 14.664 +J8L C09 C14 C CR6 0 0.862 18.597 14.945 +J8L C12 C15 C CR16 0 -0.156 17.893 14.285 +J8L C14 C16 C CR6 0 0.327 15.895 15.509 +J8L C16 C17 C CR16 0 1.569 17.896 15.933 +J8L C23 C18 C CH3 0 6.530 25.210 17.567 +J8L C25 C19 C CH3 0 2.970 27.251 14.127 +J8L N03 N1 N N20 0 4.281 23.898 15.059 +J8L N06 N2 N N20 0 1.778 23.053 14.273 +J8L N11 N3 N NSP 0 -0.824 21.313 13.484 +J8L N18 N4 N NSP 0 -0.152 13.407 16.011 +J8L N19 N5 N NH0 0 3.847 26.116 14.435 +J8L N22 N6 N N30 0 5.381 25.967 17.038 +J8L H1 H1 H H 0 -1.085 16.113 14.066 +J8L H2 H2 H H 0 1.825 16.118 16.862 +J8L H3 H3 H H 0 5.466 27.205 13.918 +J8L H4 H4 H H 0 5.819 25.720 14.284 +J8L H5 H5 H H 0 5.335 27.815 16.123 +J8L H6 H6 H H 0 6.712 27.068 15.908 +J8L H7 H7 H H 0 4.998 27.259 18.552 +J8L H8 H8 H H 0 4.276 25.849 18.734 +J8L H9 H9 H H 0 3.710 26.902 17.688 +J8L H10 H10 H H 0 1.522 24.929 13.783 +J8L H11 H11 H H 0 4.514 21.978 15.542 +J8L H12 H12 H H 0 2.972 20.193 15.264 +J8L H13 H13 H H 0 -0.658 18.324 13.617 +J8L H14 H14 H H 0 2.248 18.334 16.414 +J8L H15 H15 H H 0 6.225 24.558 18.228 +J8L H16 H16 H H 0 7.166 25.821 17.987 +J8L H17 H17 H H 0 6.974 24.737 16.838 +J8L H18 H18 H H 0 2.087 27.106 14.506 +J8L H19 H19 H H 0 2.892 27.350 13.162 +J8L H20 H20 H H 0 3.325 28.077 14.504 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J8L C10 C(CC[6a]C)(N) +J8L C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +J8L C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +J8L C17 C(C[6a]C[6a]2)(N) +J8L C20 C(NC[6a]C)(CHHN)(H)2 +J8L C21 C(CHHN)(NCC)(H)2 +J8L C24 C(NCC)(H)3 +J8L C01 C[6a](C[6a]N[6a]N)(N[6a]C[6a])(H){2|C<3>} +J8L C02 C[6a](C[6a]N[6a]H)(N[6a]C[6a])(NCC){1|C<3>,1|H<1>} +J8L C04 C[6a](C[6a]N[6a]C)(N[6a]C[6a])(H){1|C<3>,1|N<3>} +J8L C05 C[6a](C[6a]N[6a]H)(N[6a]C[6a])(CCH){1|C<3>,1|H<1>} +J8L C07 C(C[6a]C[6a]N[6a])(CC[6a]C)(H) +J8L C08 C(C[6a]C[6a]2)(CC[6a]H)(CN) +J8L C09 C[6a](C[6a]C[6a]H)2(CCC){1|C<3>,2|H<1>} +J8L C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +J8L C14 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +J8L C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +J8L C23 C(NCC)(H)3 +J8L C25 C(NC[6a]C)(H)3 +J8L N03 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,1|H<1>,1|N<2>} +J8L N06 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|H<1>,1|N<2>,1|N<3>} +J8L N11 N(CC) +J8L N18 N(CC[6a]) +J8L N19 N(C[6a]C[6a]N[6a])(CCHH)(CH3) +J8L N22 N(CCHH)(CH3)2 +J8L H1 H(C[6a]C[6a]2) +J8L H2 H(C[6a]C[6a]2) +J8L H3 H(CCHN) +J8L H4 H(CCHN) +J8L H5 H(CCHN) +J8L H6 H(CCHN) +J8L H7 H(CHHN) +J8L H8 H(CHHN) +J8L H9 H(CHHN) +J8L H10 H(C[6a]C[6a]N[6a]) +J8L H11 H(C[6a]C[6a]N[6a]) +J8L H12 H(CC[6a]C) +J8L H13 H(C[6a]C[6a]2) +J8L H14 H(C[6a]C[6a]2) +J8L H15 H(CHHN) +J8L H16 H(CHHN) +J8L H17 H(CHHN) +J8L H18 H(CHHN) +J8L H19 H(CHHN) +J8L H20 H(CHHN) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -J8L C10 N11 TRIPLE n 1.149 0.0200 1.149 0.0200 -J8L C10 C08 SINGLE n 1.438 0.0100 1.438 0.0100 -J8L C13 C12 DOUBLE y 1.383 0.0120 1.383 0.0120 -J8L C09 C12 SINGLE y 1.393 0.0100 1.393 0.0100 -J8L C13 C14 SINGLE y 1.386 0.0109 1.386 0.0109 -J8L C08 C09 SINGLE n 1.482 0.0100 1.482 0.0100 -J8L C07 C08 DOUBLE n 1.349 0.0112 1.349 0.0112 -J8L C09 C16 DOUBLE y 1.393 0.0100 1.393 0.0100 -J8L C01 N06 DOUBLE y 1.335 0.0100 1.335 0.0100 -J8L C05 N06 SINGLE y 1.344 0.0100 1.344 0.0100 -J8L C01 C02 SINGLE y 1.411 0.0114 1.411 0.0114 -J8L C17 C14 SINGLE n 1.441 0.0112 1.441 0.0112 -J8L C15 C14 DOUBLE y 1.386 0.0109 1.386 0.0109 -J8L C17 N18 TRIPLE n 1.149 0.0200 1.149 0.0200 -J8L C05 C07 SINGLE n 1.499 0.0178 1.499 0.0178 -J8L C04 C05 DOUBLE y 1.393 0.0100 1.393 0.0100 -J8L C02 N19 SINGLE n 1.357 0.0115 1.357 0.0115 -J8L C02 N03 DOUBLE y 1.343 0.0178 1.343 0.0178 -J8L C25 N19 SINGLE n 1.449 0.0123 1.449 0.0123 -J8L C20 N19 SINGLE n 1.464 0.0106 1.464 0.0106 -J8L C20 C21 SINGLE n 1.503 0.0200 1.503 0.0200 +J8L C10 N11 TRIPLE n 1.144 0.0100 1.144 0.0100 +J8L C10 C08 SINGLE n 1.442 0.0144 1.442 0.0144 +J8L C13 C12 DOUBLE y 1.378 0.0100 1.378 0.0100 +J8L C09 C12 SINGLE y 1.396 0.0100 1.396 0.0100 +J8L C13 C14 SINGLE y 1.388 0.0115 1.388 0.0115 +J8L C08 C09 SINGLE n 1.487 0.0150 1.487 0.0150 +J8L C07 C08 DOUBLE n 1.350 0.0100 1.350 0.0100 +J8L C09 C16 DOUBLE y 1.396 0.0100 1.396 0.0100 +J8L C01 N06 DOUBLE y 1.333 0.0100 1.333 0.0100 +J8L C05 N06 SINGLE y 1.343 0.0100 1.343 0.0100 +J8L C01 C02 SINGLE y 1.389 0.0133 1.389 0.0133 +J8L C17 C14 SINGLE n 1.440 0.0107 1.440 0.0107 +J8L C15 C14 DOUBLE y 1.388 0.0115 1.388 0.0115 +J8L C17 N18 TRIPLE n 1.143 0.0104 1.143 0.0104 +J8L C05 C07 SINGLE n 1.471 0.0152 1.471 0.0152 +J8L C04 C05 DOUBLE y 1.396 0.0100 1.396 0.0100 +J8L C02 N19 SINGLE n 1.375 0.0100 1.375 0.0100 +J8L C02 N03 DOUBLE y 1.348 0.0141 1.348 0.0141 +J8L C25 N19 SINGLE n 1.454 0.0100 1.454 0.0100 +J8L C20 N19 SINGLE n 1.463 0.0100 1.463 0.0100 +J8L C20 C21 SINGLE n 1.521 0.0114 1.521 0.0114 J8L C15 C16 SINGLE y 1.381 0.0100 1.381 0.0100 -J8L C04 N03 SINGLE y 1.335 0.0100 1.335 0.0100 -J8L C21 N22 SINGLE n 1.461 0.0111 1.461 0.0111 -J8L C23 N22 SINGLE n 1.466 0.0117 1.466 0.0117 -J8L C24 N22 SINGLE n 1.466 0.0117 1.466 0.0117 -J8L C13 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -J8L C15 H2 SINGLE n 1.082 0.0130 0.941 0.0168 -J8L C20 H3 SINGLE n 1.089 0.0100 0.982 0.0119 -J8L C20 H4 SINGLE n 1.089 0.0100 0.982 0.0119 -J8L C21 H5 SINGLE n 1.089 0.0100 0.980 0.0143 -J8L C21 H6 SINGLE n 1.089 0.0100 0.980 0.0143 -J8L C24 H7 SINGLE n 1.089 0.0100 0.977 0.0113 -J8L C24 H8 SINGLE n 1.089 0.0100 0.977 0.0113 -J8L C24 H9 SINGLE n 1.089 0.0100 0.977 0.0113 -J8L C01 H10 SINGLE n 1.082 0.0130 0.940 0.0115 -J8L C04 H11 SINGLE n 1.082 0.0130 0.950 0.0100 -J8L C07 H12 SINGLE n 1.082 0.0130 0.943 0.0200 -J8L C12 H13 SINGLE n 1.082 0.0130 0.941 0.0168 -J8L C16 H14 SINGLE n 1.082 0.0130 0.941 0.0168 -J8L C23 H15 SINGLE n 1.089 0.0100 0.977 0.0113 -J8L C23 H16 SINGLE n 1.089 0.0100 0.977 0.0113 -J8L C23 H17 SINGLE n 1.089 0.0100 0.977 0.0113 -J8L C25 H18 SINGLE n 1.089 0.0100 0.971 0.0181 -J8L C25 H19 SINGLE n 1.089 0.0100 0.971 0.0181 -J8L C25 H20 SINGLE n 1.089 0.0100 0.971 0.0181 +J8L C04 N03 SINGLE y 1.362 0.0177 1.362 0.0177 +J8L C21 N22 SINGLE n 1.467 0.0200 1.467 0.0200 +J8L C23 N22 SINGLE n 1.458 0.0123 1.458 0.0123 +J8L C24 N22 SINGLE n 1.458 0.0123 1.458 0.0123 +J8L C13 H1 SINGLE n 1.085 0.0150 0.943 0.0163 +J8L C15 H2 SINGLE n 1.085 0.0150 0.943 0.0163 +J8L C20 H3 SINGLE n 1.092 0.0100 0.978 0.0140 +J8L C20 H4 SINGLE n 1.092 0.0100 0.978 0.0140 +J8L C21 H5 SINGLE n 1.092 0.0100 0.981 0.0155 +J8L C21 H6 SINGLE n 1.092 0.0100 0.981 0.0155 +J8L C24 H7 SINGLE n 1.092 0.0100 0.974 0.0200 +J8L C24 H8 SINGLE n 1.092 0.0100 0.974 0.0200 +J8L C24 H9 SINGLE n 1.092 0.0100 0.974 0.0200 +J8L C01 H10 SINGLE n 1.085 0.0150 0.938 0.0150 +J8L C04 H11 SINGLE n 1.085 0.0150 0.943 0.0100 +J8L C07 H12 SINGLE n 1.085 0.0150 0.943 0.0200 +J8L C12 H13 SINGLE n 1.085 0.0150 0.942 0.0169 +J8L C16 H14 SINGLE n 1.085 0.0150 0.942 0.0169 +J8L C23 H15 SINGLE n 1.092 0.0100 0.974 0.0200 +J8L C23 H16 SINGLE n 1.092 0.0100 0.974 0.0200 +J8L C23 H17 SINGLE n 1.092 0.0100 0.974 0.0200 +J8L C25 H18 SINGLE n 1.092 0.0100 0.973 0.0189 +J8L C25 H19 SINGLE n 1.092 0.0100 0.973 0.0189 +J8L C25 H20 SINGLE n 1.092 0.0100 0.973 0.0189 loop_ _chem_comp_angle.comp_id @@ -130,81 +181,81 @@ _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd J8L N11 C10 C08 180.000 3.00 -J8L C12 C13 C14 119.734 1.50 -J8L C12 C13 H1 119.870 1.50 -J8L C14 C13 H1 120.395 1.50 -J8L C14 C15 C16 119.734 1.50 -J8L C14 C15 H2 120.395 1.50 -J8L C16 C15 H2 119.870 1.50 -J8L C14 C17 N18 177.968 1.50 -J8L N19 C20 C21 113.499 1.96 -J8L N19 C20 H3 108.897 1.50 -J8L N19 C20 H4 108.897 1.50 -J8L C21 C20 H3 108.658 1.50 -J8L C21 C20 H4 108.658 1.50 -J8L H3 C20 H4 107.732 1.50 -J8L C20 C21 N22 112.547 2.56 -J8L C20 C21 H5 108.890 1.50 -J8L C20 C21 H6 108.890 1.50 -J8L N22 C21 H5 109.093 1.50 -J8L N22 C21 H6 109.093 1.50 -J8L H5 C21 H6 107.844 1.50 -J8L N22 C24 H7 109.516 1.50 -J8L N22 C24 H8 109.516 1.50 -J8L N22 C24 H9 109.516 1.50 -J8L H7 C24 H8 109.408 1.50 -J8L H7 C24 H9 109.408 1.50 -J8L H8 C24 H9 109.408 1.50 -J8L N06 C01 C02 121.455 1.50 -J8L N06 C01 H10 118.633 1.50 -J8L C02 C01 H10 119.911 1.50 -J8L C01 C02 N19 121.027 2.27 -J8L C01 C02 N03 121.029 1.50 -J8L N19 C02 N03 117.944 1.50 -J8L C05 C04 N03 121.763 1.50 -J8L C05 C04 H11 119.158 1.50 -J8L N03 C04 H11 119.080 1.50 -J8L N06 C05 C07 118.240 1.75 -J8L N06 C05 C04 120.129 1.50 -J8L C07 C05 C04 121.631 1.50 -J8L C08 C07 C05 125.549 3.00 -J8L C08 C07 H12 115.893 1.50 -J8L C05 C07 H12 118.558 1.50 -J8L C10 C08 C09 115.182 1.50 -J8L C10 C08 C07 120.941 1.64 -J8L C09 C08 C07 123.877 1.78 -J8L C12 C09 C08 121.052 1.50 -J8L C12 C09 C16 117.896 1.50 -J8L C08 C09 C16 121.052 1.50 -J8L C13 C12 C09 121.316 1.50 -J8L C13 C12 H13 119.398 1.50 -J8L C09 C12 H13 119.287 1.50 -J8L C13 C14 C17 119.998 1.50 -J8L C13 C14 C15 120.004 1.50 -J8L C17 C14 C15 119.998 1.50 -J8L C09 C16 C15 121.316 1.50 -J8L C09 C16 H14 119.287 1.50 -J8L C15 C16 H14 119.398 1.50 -J8L N22 C23 H15 109.516 1.50 -J8L N22 C23 H16 109.516 1.50 -J8L N22 C23 H17 109.516 1.50 -J8L H15 C23 H16 109.408 1.50 -J8L H15 C23 H17 109.408 1.50 -J8L H16 C23 H17 109.408 1.50 -J8L N19 C25 H18 109.475 1.50 -J8L N19 C25 H19 109.475 1.50 -J8L N19 C25 H20 109.475 1.50 -J8L H18 C25 H19 109.352 1.56 -J8L H18 C25 H20 109.352 1.56 -J8L H19 C25 H20 109.352 1.56 -J8L C02 N03 C04 117.738 1.50 -J8L C01 N06 C05 117.886 1.50 -J8L C02 N19 C25 121.549 1.50 -J8L C02 N19 C20 121.234 1.60 -J8L C25 N19 C20 117.217 1.50 -J8L C21 N22 C23 110.776 1.50 -J8L C21 N22 C24 110.776 1.50 -J8L C23 N22 C24 109.730 1.50 +J8L C12 C13 C14 119.742 1.50 +J8L C12 C13 H1 119.890 1.50 +J8L C14 C13 H1 120.367 1.50 +J8L C14 C15 C16 119.742 1.50 +J8L C14 C15 H2 120.367 1.50 +J8L C16 C15 H2 119.890 1.50 +J8L C14 C17 N18 180.000 3.00 +J8L N19 C20 C21 113.320 3.00 +J8L N19 C20 H3 108.965 1.50 +J8L N19 C20 H4 108.965 1.50 +J8L C21 C20 H3 108.980 1.50 +J8L C21 C20 H4 108.980 1.50 +J8L H3 C20 H4 108.199 1.50 +J8L C20 C21 N22 112.329 2.73 +J8L C20 C21 H5 109.163 1.50 +J8L C20 C21 H6 109.163 1.50 +J8L N22 C21 H5 109.013 1.50 +J8L N22 C21 H6 109.013 1.50 +J8L H5 C21 H6 107.919 1.50 +J8L N22 C24 H7 109.518 1.50 +J8L N22 C24 H8 109.518 1.50 +J8L N22 C24 H9 109.518 1.50 +J8L H7 C24 H8 109.430 1.62 +J8L H7 C24 H9 109.430 1.62 +J8L H8 C24 H9 109.430 1.62 +J8L N06 C01 C02 121.371 1.50 +J8L N06 C01 H10 119.144 1.50 +J8L C02 C01 H10 119.485 1.99 +J8L C01 C02 N19 121.146 3.00 +J8L C01 C02 N03 120.898 1.50 +J8L N19 C02 N03 117.956 1.50 +J8L C05 C04 N03 121.941 1.50 +J8L C05 C04 H11 118.846 1.50 +J8L N03 C04 H11 119.213 1.50 +J8L N06 C05 C07 117.352 3.00 +J8L N06 C05 C04 119.841 1.50 +J8L C07 C05 C04 122.807 3.00 +J8L C08 C07 C05 125.546 3.00 +J8L C08 C07 H12 116.024 1.50 +J8L C05 C07 H12 118.431 2.47 +J8L C10 C08 C09 115.063 1.50 +J8L C10 C08 C07 120.840 1.85 +J8L C09 C08 C07 124.098 1.96 +J8L C12 C09 C08 121.041 1.58 +J8L C12 C09 C16 117.918 1.50 +J8L C08 C09 C16 121.041 1.58 +J8L C13 C12 C09 121.266 1.50 +J8L C13 C12 H13 119.474 1.50 +J8L C09 C12 H13 119.261 1.50 +J8L C13 C14 C17 119.967 1.50 +J8L C13 C14 C15 120.066 1.50 +J8L C17 C14 C15 119.967 1.50 +J8L C09 C16 C15 121.266 1.50 +J8L C09 C16 H14 119.261 1.50 +J8L C15 C16 H14 119.474 1.50 +J8L N22 C23 H15 109.518 1.50 +J8L N22 C23 H16 109.518 1.50 +J8L N22 C23 H17 109.518 1.50 +J8L H15 C23 H16 109.430 1.62 +J8L H15 C23 H17 109.430 1.62 +J8L H16 C23 H17 109.430 1.62 +J8L N19 C25 H18 109.676 1.50 +J8L N19 C25 H19 109.676 1.50 +J8L N19 C25 H20 109.676 1.50 +J8L H18 C25 H19 109.349 2.63 +J8L H18 C25 H20 109.349 2.63 +J8L H19 C25 H20 109.349 2.63 +J8L C02 N03 C04 117.997 2.11 +J8L C01 N06 C05 117.952 1.50 +J8L C02 N19 C25 121.301 3.00 +J8L C02 N19 C20 121.775 3.00 +J8L C25 N19 C20 116.924 3.00 +J8L C21 N22 C23 110.365 3.00 +J8L C21 N22 C24 110.365 3.00 +J8L C23 N22 C24 109.297 3.00 loop_ _chem_comp_tor.comp_id @@ -216,30 +267,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -J8L other_tor_2 N11 C10 C08 C07 -90.000 10.0 1 -J8L sp2_sp2_11 N06 C05 C07 C08 0.000 5.0 2 -J8L const_sp2_sp2_4 C07 C05 N06 C01 180.000 5.0 2 -J8L sp2_sp2_6 C05 C07 C08 C10 0.000 5.0 2 -J8L sp2_sp2_3 C10 C08 C09 C12 0.000 5.0 2 -J8L const_19 C08 C09 C12 C13 180.000 10.0 2 -J8L const_23 C08 C09 C16 C15 180.000 10.0 2 -J8L sp3_sp3_16 H15 C23 N22 C21 180.000 10.0 3 -J8L sp2_sp3_4 C20 N19 C25 H18 180.000 10.0 6 -J8L const_13 C09 C12 C13 C14 0.000 10.0 2 -J8L const_34 C12 C13 C14 C17 180.000 10.0 2 -J8L const_31 C17 C14 C15 C16 180.000 10.0 2 -J8L const_25 C14 C15 C16 C09 0.000 10.0 2 -J8L other_tor_3 N18 C17 C14 C13 90.000 10.0 1 -J8L sp2_sp3_11 C25 N19 C20 C21 -60.000 10.0 6 -J8L sp3_sp3_1 N19 C20 C21 N22 180.000 10.0 3 -J8L sp3_sp3_11 C20 C21 N22 C23 -60.000 10.0 3 -J8L sp3_sp3_23 H7 C24 N22 C21 -60.000 10.0 3 -J8L const_sp2_sp2_1 C02 C01 N06 C05 0.000 5.0 2 -J8L const_38 N06 C01 C02 N19 180.000 10.0 2 -J8L const_12 N19 C02 N03 C04 180.000 10.0 2 -J8L sp2_sp2_14 C01 C02 N19 C25 0.000 5.0 2 -J8L const_sp2_sp2_6 N03 C04 C05 C07 180.000 5.0 2 -J8L const_sp2_sp2_9 C05 C04 N03 C02 0.000 5.0 2 +J8L sp2_sp2_1 N06 C05 C07 C08 0.000 5.0 2 +J8L const_0 C07 C05 N06 C01 180.000 0.0 1 +J8L sp2_sp2_2 C05 C07 C08 C10 0.000 5.0 2 +J8L sp2_sp2_3 C10 C08 C09 C12 0.000 5.0 2 +J8L const_1 C08 C09 C12 C13 180.000 0.0 1 +J8L const_2 C08 C09 C16 C15 180.000 0.0 1 +J8L sp3_sp3_1 H15 C23 N22 C21 180.000 10.0 3 +J8L sp2_sp3_1 C20 N19 C25 H18 180.000 20.0 6 +J8L const_3 C09 C12 C13 C14 0.000 0.0 1 +J8L const_4 C12 C13 C14 C17 180.000 0.0 1 +J8L const_5 C17 C14 C15 C16 180.000 0.0 1 +J8L const_6 C14 C15 C16 C09 0.000 0.0 1 +J8L sp2_sp3_2 C25 N19 C20 C21 -60.000 20.0 6 +J8L sp3_sp3_2 N19 C20 C21 N22 180.000 10.0 3 +J8L sp3_sp3_3 C20 C21 N22 C23 -60.000 10.0 3 +J8L sp3_sp3_4 H7 C24 N22 C21 -60.000 10.0 3 +J8L const_7 C02 C01 N06 C05 0.000 0.0 1 +J8L const_8 N06 C01 C02 N19 180.000 0.0 1 +J8L const_9 N19 C02 N03 C04 180.000 0.0 1 +J8L sp2_sp2_4 C01 C02 N19 C25 0.000 5.0 2 +J8L const_10 N03 C04 C05 C07 180.000 0.0 1 +J8L const_11 C05 C04 N03 C02 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -274,10 +323,10 @@ J8L plan-2 C14 0.020 J8L plan-2 C15 0.020 J8L plan-2 C16 0.020 J8L plan-2 C17 0.020 -J8L plan-2 H1 0.020 +J8L plan-2 H1 0.020 J8L plan-2 H13 0.020 J8L plan-2 H14 0.020 -J8L plan-2 H2 0.020 +J8L plan-2 H2 0.020 J8L plan-3 C05 0.020 J8L plan-3 C07 0.020 J8L plan-3 C08 0.020 @@ -291,25 +340,43 @@ J8L plan-5 C20 0.020 J8L plan-5 C25 0.020 J8L plan-5 N19 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +J8L ring-1 C01 YES +J8L ring-1 C02 YES +J8L ring-1 C04 YES +J8L ring-1 C05 YES +J8L ring-1 N03 YES +J8L ring-1 N06 YES +J8L ring-2 C13 YES +J8L ring-2 C15 YES +J8L ring-2 C09 YES +J8L ring-2 C12 YES +J8L ring-2 C14 YES +J8L ring-2 C16 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -J8L InChI InChI 1.03 InChI=1S/C19H20N6/c1-24(2)8-9-25(3)19-14-22-18(13-23-19)10-17(12-21)16-6-4-15(11-20)5-7-16/h4-7,10,13-14H,8-9H2,1-3H3/b17-10+ -J8L InChIKey InChI 1.03 LKDZROJVPDPWQB-LICLKQGHSA-N -J8L SMILES_CANONICAL CACTVS 3.385 CN(C)CCN(C)c1cnc(cn1)\C=C(/C#N)c2ccc(cc2)C#N -J8L SMILES CACTVS 3.385 CN(C)CCN(C)c1cnc(cn1)C=C(C#N)c2ccc(cc2)C#N -J8L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CN(C)CCN(C)c1cnc(cn1)/C=C(\C#N)/c2ccc(cc2)C#N -J8L SMILES "OpenEye OEToolkits" 2.0.7 CN(C)CCN(C)c1cnc(cn1)C=C(C#N)c2ccc(cc2)C#N +J8L InChI InChI 1.03 "InChI=1S/C19H20N6/c1-24(2)8-9-25(3)19-14-22-18(13-23-19)10-17(12-21)16-6-4-15(11-20)5-7-16/h4-7,10,13-14H,8-9H2,1-3H3/b17-10+" +J8L InChIKey InChI 1.03 LKDZROJVPDPWQB-LICLKQGHSA-N +J8L SMILES_CANONICAL CACTVS 3.385 "CN(C)CCN(C)c1cnc(cn1)\C=C(/C#N)c2ccc(cc2)C#N" +J8L SMILES CACTVS 3.385 "CN(C)CCN(C)c1cnc(cn1)C=C(C#N)c2ccc(cc2)C#N" +J8L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)CCN(C)c1cnc(cn1)/C=C(\C#N)/c2ccc(cc2)C#N" +J8L SMILES "OpenEye OEToolkits" 2.0.7 "CN(C)CCN(C)c1cnc(cn1)C=C(C#N)c2ccc(cc2)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -J8L acedrg 243 "dictionary generator" -J8L acedrg_database 11 "data source" -J8L rdkit 2017.03.2 "Chemoinformatics tool" -J8L refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J8L acedrg 326 "dictionary generator" +J8L acedrg_database 12 "data source" +J8L rdkit 2023.03.3 "Chemoinformatics tool" +J8L servalcat 0.4.120 'optimization tool' diff --git a/j/J8O.cif b/j/J8O.cif index 32d87880b..b538674b5 100644 --- a/j/J8O.cif +++ b/j/J8O.cif @@ -7,106 +7,150 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -J8O J8O 4-[(~{Z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]pyrazin-2-yl]ethenyl]benzenecarbonitrile NON-POLYMER 38 23 . +J8O J8O "4-[(~{Z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]pyrazin-2-yl]ethenyl]benzenecarbonitrile" NON-POLYMER 38 23 . data_comp_J8O loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -J8O C13 C C 0 31.672 16.293 3.304 -J8O C15 C CSP 0 31.541 15.393 4.418 -J8O C17 C CR16 0 33.238 17.980 4.296 -J8O C20 C CR16 0 31.488 20.050 3.718 -J8O C21 C CR16 0 31.163 18.746 3.384 -J8O C22 C CSP 0 33.042 21.675 4.697 -J8O C01 C CR16 0 29.395 12.935 1.309 -J8O C02 C CR6 0 30.340 12.004 0.822 -J8O C04 C CR16 0 32.003 13.574 1.119 -J8O C05 C CR6 0 31.070 14.496 1.602 -J8O C08 C CH2 0 29.176 10.538 -0.776 -J8O C09 C CH2 0 27.844 9.871 -0.516 -J8O C11 C CH3 0 30.372 9.578 1.182 -J8O C12 C C1 0 31.480 15.874 2.033 -J8O C14 C CR6 0 32.027 17.686 3.665 -J8O C18 C CR16 0 33.576 19.283 4.637 -J8O C19 C CR6 0 32.698 20.321 4.347 -J8O N03 N NRD6 0 31.647 12.342 0.732 -J8O N06 N NRD6 0 29.767 14.163 1.692 -J8O N07 N N 0 29.976 10.755 0.429 -J8O N16 N NSP 0 31.534 14.664 5.313 -J8O N23 N NSP 0 33.256 22.773 4.961 -J8O O10 O OH1 0 27.124 10.540 0.505 -J8O H1 H H 0 33.835 17.281 4.495 -J8O H2 H H 0 30.889 20.748 3.519 -J8O H3 H H 0 30.342 18.570 2.959 -J8O H4 H H 0 28.487 12.698 1.370 -J8O H5 H H 0 32.917 13.827 1.064 -J8O H6 H H 0 29.015 11.398 -1.214 -J8O H7 H H 0 29.688 9.982 -1.396 -J8O H8 H H 0 27.991 8.941 -0.256 -J8O H9 H H 0 27.316 9.874 -1.339 -J8O H10 H H 0 31.163 9.776 1.711 -J8O H11 H H 0 30.570 8.852 0.568 -J8O H12 H H 0 29.648 9.313 1.772 -J8O H13 H H 0 31.623 16.525 1.365 -J8O H14 H H 0 34.397 19.458 5.062 -J8O H15 H H 0 26.364 10.176 0.591 +J8O C13 C1 C C 0 2.355 -0.282 -0.505 +J8O C15 C2 C CSP 0 1.928 -1.499 -1.164 +J8O C17 C3 C CR16 0 4.423 0.707 0.631 +J8O C20 C4 C CR16 0 6.121 -0.793 -0.944 +J8O C21 C5 C CR16 0 4.753 -0.905 -1.096 +J8O C22 C6 C CSP 0 8.068 0.182 0.176 +J8O C01 C7 C CR16 0 -2.055 -0.588 -0.441 +J8O C02 C8 C CR6 0 -2.820 0.468 0.083 +J8O C04 C9 C CR16 0 -0.802 1.571 0.522 +J8O C05 C10 C CR6 0 -0.064 0.516 -0.012 +J8O C08 C11 C CH2 0 -5.102 -0.639 -0.145 +J8O C09 C12 C CH2 0 -5.247 -1.635 0.983 +J8O C11 C13 C CH3 0 -4.844 1.751 0.588 +J8O C12 C14 C C1 0 1.419 0.592 -0.046 +J8O C14 C15 C CR6 0 3.858 -0.140 -0.334 +J8O C18 C16 C CR16 0 5.787 0.821 0.794 +J8O C19 C17 C CR6 0 6.642 0.069 0.006 +J8O N03 N1 N N20 0 -2.155 1.543 0.573 +J8O N06 N2 N N20 0 -0.720 -0.554 -0.490 +J8O N07 N3 N NH0 0 -4.212 0.496 0.170 +J8O N16 N4 N NSP 0 1.590 -2.458 -1.687 +J8O N23 N5 N NSP 0 9.199 0.272 0.310 +J8O O10 O1 O OH1 0 -6.204 -1.197 1.935 +J8O H1 H1 H H 0 3.861 1.227 1.176 +J8O H2 H2 H H 0 6.697 -1.309 -1.485 +J8O H3 H3 H H 0 4.421 -1.487 -1.755 +J8O H4 H4 H H 0 -2.484 -1.345 -0.785 +J8O H5 H5 H H 0 -0.344 2.324 0.859 +J8O H6 H6 H H 0 -5.993 -0.308 -0.378 +J8O H7 H7 H H 0 -4.762 -1.107 -0.931 +J8O H8 H8 H H 0 -4.382 -1.754 1.424 +J8O H9 H9 H H 0 -5.523 -2.500 0.619 +J8O H10 H10 H H 0 -5.815 1.680 0.562 +J8O H11 H11 H H 0 -4.576 2.472 -0.009 +J8O H12 H12 H H 0 -4.582 1.966 1.501 +J8O H13 H13 H H 0 1.763 1.403 0.282 +J8O H14 H14 H H 0 6.133 1.410 1.444 +J8O H15 H15 H H 0 -6.261 -1.774 2.551 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J8O C13 C(C[6a]C[6a]2)(CC[6a]H)(CN) +J8O C15 C(CC[6a]C)(N) +J8O C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +J8O C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +J8O C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +J8O C22 C(C[6a]C[6a]2)(N) +J8O C01 C[6a](C[6a]N[6a]N)(N[6a]C[6a])(H){2|C<3>} +J8O C02 C[6a](C[6a]N[6a]H)(N[6a]C[6a])(NCC){1|C<3>,1|H<1>} +J8O C04 C[6a](C[6a]N[6a]C)(N[6a]C[6a])(H){1|C<3>,1|N<3>} +J8O C05 C[6a](C[6a]N[6a]H)(N[6a]C[6a])(CCH){1|C<3>,1|H<1>} +J8O C08 C(NC[6a]C)(CHHO)(H)2 +J8O C09 C(CHHN)(OH)(H)2 +J8O C11 C(NC[6a]C)(H)3 +J8O C12 C(C[6a]C[6a]N[6a])(CC[6a]C)(H) +J8O C14 C[6a](C[6a]C[6a]H)2(CCC){1|C<3>,2|H<1>} +J8O C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +J8O C19 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +J8O N03 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,1|H<1>,1|N<2>} +J8O N06 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|H<1>,1|N<2>,1|N<3>} +J8O N07 N(C[6a]C[6a]N[6a])(CCHH)(CH3) +J8O N16 N(CC) +J8O N23 N(CC[6a]) +J8O O10 O(CCHH)(H) +J8O H1 H(C[6a]C[6a]2) +J8O H2 H(C[6a]C[6a]2) +J8O H3 H(C[6a]C[6a]2) +J8O H4 H(C[6a]C[6a]N[6a]) +J8O H5 H(C[6a]C[6a]N[6a]) +J8O H6 H(CCHN) +J8O H7 H(CCHN) +J8O H8 H(CCHO) +J8O H9 H(CCHO) +J8O H10 H(CHHN) +J8O H11 H(CHHN) +J8O H12 H(CHHN) +J8O H13 H(CC[6a]C) +J8O H14 H(C[6a]C[6a]2) +J8O H15 H(OC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -J8O C08 C09 SINGLE n 1.509 0.0141 1.509 0.0141 -J8O C08 N07 SINGLE n 1.460 0.0100 1.460 0.0100 -J8O C09 O10 SINGLE n 1.417 0.0159 1.417 0.0159 -J8O C01 N06 DOUBLE y 1.335 0.0100 1.335 0.0100 -J8O C01 C02 SINGLE y 1.411 0.0114 1.411 0.0114 -J8O C02 N07 SINGLE n 1.357 0.0115 1.357 0.0115 -J8O C11 N07 SINGLE n 1.449 0.0123 1.449 0.0123 -J8O C05 N06 SINGLE y 1.344 0.0100 1.344 0.0100 -J8O C02 N03 DOUBLE y 1.343 0.0178 1.343 0.0178 -J8O C05 C12 SINGLE n 1.499 0.0178 1.499 0.0178 -J8O C04 C05 DOUBLE y 1.393 0.0100 1.393 0.0100 -J8O C04 N03 SINGLE y 1.335 0.0100 1.335 0.0100 -J8O C13 C12 DOUBLE n 1.349 0.0112 1.349 0.0112 +J8O C08 C09 SINGLE n 1.508 0.0156 1.508 0.0156 +J8O C08 N07 SINGLE n 1.463 0.0100 1.463 0.0100 +J8O C09 O10 SINGLE n 1.419 0.0168 1.419 0.0168 +J8O C01 N06 DOUBLE y 1.333 0.0100 1.333 0.0100 +J8O C01 C02 SINGLE y 1.389 0.0133 1.389 0.0133 +J8O C02 N07 SINGLE n 1.375 0.0100 1.375 0.0100 +J8O C11 N07 SINGLE n 1.454 0.0100 1.454 0.0100 +J8O C05 N06 SINGLE y 1.343 0.0100 1.343 0.0100 +J8O C02 N03 DOUBLE y 1.348 0.0141 1.348 0.0141 +J8O C05 C12 SINGLE n 1.471 0.0152 1.471 0.0152 +J8O C04 C05 DOUBLE y 1.396 0.0100 1.396 0.0100 +J8O C04 N03 SINGLE y 1.362 0.0177 1.362 0.0177 +J8O C13 C12 DOUBLE n 1.350 0.0100 1.350 0.0100 J8O C20 C21 DOUBLE y 1.381 0.0100 1.381 0.0100 -J8O C21 C14 SINGLE y 1.393 0.0100 1.393 0.0100 -J8O C20 C19 SINGLE y 1.386 0.0109 1.386 0.0109 -J8O C13 C14 SINGLE n 1.482 0.0100 1.482 0.0100 -J8O C13 C15 SINGLE n 1.438 0.0100 1.438 0.0100 -J8O C17 C14 DOUBLE y 1.393 0.0100 1.393 0.0100 -J8O C22 C19 SINGLE n 1.441 0.0112 1.441 0.0112 -J8O C18 C19 DOUBLE y 1.386 0.0109 1.386 0.0109 -J8O C15 N16 TRIPLE n 1.149 0.0200 1.149 0.0200 -J8O C22 N23 TRIPLE n 1.149 0.0200 1.149 0.0200 -J8O C17 C18 SINGLE y 1.383 0.0120 1.383 0.0120 -J8O C17 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -J8O C20 H2 SINGLE n 1.082 0.0130 0.941 0.0168 -J8O C21 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -J8O C01 H4 SINGLE n 1.082 0.0130 0.940 0.0115 -J8O C04 H5 SINGLE n 1.082 0.0130 0.950 0.0100 -J8O C08 H6 SINGLE n 1.089 0.0100 0.978 0.0122 -J8O C08 H7 SINGLE n 1.089 0.0100 0.978 0.0122 -J8O C09 H8 SINGLE n 1.089 0.0100 0.977 0.0146 -J8O C09 H9 SINGLE n 1.089 0.0100 0.977 0.0146 -J8O C11 H10 SINGLE n 1.089 0.0100 0.971 0.0181 -J8O C11 H11 SINGLE n 1.089 0.0100 0.971 0.0181 -J8O C11 H12 SINGLE n 1.089 0.0100 0.971 0.0181 -J8O C12 H13 SINGLE n 1.082 0.0130 0.943 0.0200 -J8O C18 H14 SINGLE n 1.082 0.0130 0.941 0.0168 -J8O O10 H15 SINGLE n 0.970 0.0120 0.846 0.0200 +J8O C21 C14 SINGLE y 1.396 0.0100 1.396 0.0100 +J8O C20 C19 SINGLE y 1.388 0.0115 1.388 0.0115 +J8O C13 C14 SINGLE n 1.487 0.0150 1.487 0.0150 +J8O C13 C15 SINGLE n 1.442 0.0144 1.442 0.0144 +J8O C17 C14 DOUBLE y 1.396 0.0100 1.396 0.0100 +J8O C22 C19 SINGLE n 1.440 0.0107 1.440 0.0107 +J8O C18 C19 DOUBLE y 1.388 0.0115 1.388 0.0115 +J8O C15 N16 TRIPLE n 1.144 0.0100 1.144 0.0100 +J8O C22 N23 TRIPLE n 1.143 0.0104 1.143 0.0104 +J8O C17 C18 SINGLE y 1.378 0.0100 1.378 0.0100 +J8O C17 H1 SINGLE n 1.085 0.0150 0.942 0.0169 +J8O C20 H2 SINGLE n 1.085 0.0150 0.943 0.0163 +J8O C21 H3 SINGLE n 1.085 0.0150 0.942 0.0169 +J8O C01 H4 SINGLE n 1.085 0.0150 0.938 0.0150 +J8O C04 H5 SINGLE n 1.085 0.0150 0.943 0.0100 +J8O C08 H6 SINGLE n 1.092 0.0100 0.978 0.0140 +J8O C08 H7 SINGLE n 1.092 0.0100 0.978 0.0140 +J8O C09 H8 SINGLE n 1.092 0.0100 0.978 0.0142 +J8O C09 H9 SINGLE n 1.092 0.0100 0.978 0.0142 +J8O C11 H10 SINGLE n 1.092 0.0100 0.973 0.0189 +J8O C11 H11 SINGLE n 1.092 0.0100 0.973 0.0189 +J8O C11 H12 SINGLE n 1.092 0.0100 0.973 0.0189 +J8O C12 H13 SINGLE n 1.085 0.0150 0.943 0.0200 +J8O C18 H14 SINGLE n 1.085 0.0150 0.943 0.0163 +J8O O10 H15 SINGLE n 0.972 0.0180 0.846 0.0200 loop_ _chem_comp_angle.comp_id @@ -115,68 +159,68 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -J8O C12 C13 C14 123.877 1.78 -J8O C12 C13 C15 120.941 1.64 -J8O C14 C13 C15 115.182 1.50 +J8O C12 C13 C14 124.098 1.96 +J8O C12 C13 C15 120.840 1.85 +J8O C14 C13 C15 115.063 1.50 J8O C13 C15 N16 180.000 3.00 -J8O C14 C17 C18 121.316 1.50 -J8O C14 C17 H1 119.287 1.50 -J8O C18 C17 H1 119.398 1.50 -J8O C21 C20 C19 119.734 1.50 -J8O C21 C20 H2 119.870 1.50 -J8O C19 C20 H2 120.395 1.50 -J8O C20 C21 C14 121.316 1.50 -J8O C20 C21 H3 119.398 1.50 -J8O C14 C21 H3 119.287 1.50 -J8O C19 C22 N23 177.968 1.50 -J8O N06 C01 C02 121.455 1.50 -J8O N06 C01 H4 118.633 1.50 -J8O C02 C01 H4 119.911 1.50 -J8O C01 C02 N07 121.027 2.27 -J8O C01 C02 N03 121.029 1.50 -J8O N07 C02 N03 117.944 1.50 -J8O C05 C04 N03 121.763 1.50 -J8O C05 C04 H5 119.158 1.50 -J8O N03 C04 H5 119.080 1.50 -J8O N06 C05 C12 118.240 1.75 -J8O N06 C05 C04 120.129 1.50 -J8O C12 C05 C04 121.631 1.50 -J8O C09 C08 N07 113.360 1.50 -J8O C09 C08 H6 108.885 1.50 -J8O C09 C08 H7 108.885 1.50 -J8O N07 C08 H6 108.897 1.50 -J8O N07 C08 H7 108.897 1.50 -J8O H6 C08 H7 107.762 1.50 -J8O C08 C09 O10 111.043 1.50 -J8O C08 C09 H8 109.423 1.50 -J8O C08 C09 H9 109.423 1.50 -J8O O10 C09 H8 109.500 1.50 -J8O O10 C09 H9 109.500 1.50 -J8O H8 C09 H9 108.121 1.50 -J8O N07 C11 H10 109.475 1.50 -J8O N07 C11 H11 109.475 1.50 -J8O N07 C11 H12 109.475 1.50 -J8O H10 C11 H11 109.352 1.56 -J8O H10 C11 H12 109.352 1.56 -J8O H11 C11 H12 109.352 1.56 -J8O C05 C12 C13 125.549 3.00 -J8O C05 C12 H13 118.558 1.50 -J8O C13 C12 H13 115.893 1.50 -J8O C21 C14 C13 121.052 1.50 -J8O C21 C14 C17 117.896 1.50 -J8O C13 C14 C17 121.052 1.50 -J8O C19 C18 C17 119.734 1.50 -J8O C19 C18 H14 120.395 1.50 -J8O C17 C18 H14 119.870 1.50 -J8O C20 C19 C22 119.998 1.50 -J8O C20 C19 C18 120.004 1.50 -J8O C22 C19 C18 119.998 1.50 -J8O C02 N03 C04 117.738 1.50 -J8O C01 N06 C05 117.886 1.50 -J8O C08 N07 C02 121.234 1.60 -J8O C08 N07 C11 117.217 1.50 -J8O C02 N07 C11 121.549 1.50 -J8O C09 O10 H15 109.054 3.00 +J8O C14 C17 C18 121.266 1.50 +J8O C14 C17 H1 119.261 1.50 +J8O C18 C17 H1 119.474 1.50 +J8O C21 C20 C19 119.742 1.50 +J8O C21 C20 H2 119.890 1.50 +J8O C19 C20 H2 120.367 1.50 +J8O C20 C21 C14 121.266 1.50 +J8O C20 C21 H3 119.474 1.50 +J8O C14 C21 H3 119.261 1.50 +J8O C19 C22 N23 180.000 3.00 +J8O N06 C01 C02 121.371 1.50 +J8O N06 C01 H4 119.144 1.50 +J8O C02 C01 H4 119.485 1.99 +J8O C01 C02 N07 121.146 3.00 +J8O C01 C02 N03 120.898 1.50 +J8O N07 C02 N03 117.956 1.50 +J8O C05 C04 N03 121.941 1.50 +J8O C05 C04 H5 118.846 1.50 +J8O N03 C04 H5 119.213 1.50 +J8O N06 C05 C12 117.352 3.00 +J8O N06 C05 C04 119.841 1.50 +J8O C12 C05 C04 122.807 3.00 +J8O C09 C08 N07 113.232 2.34 +J8O C09 C08 H6 108.850 1.50 +J8O C09 C08 H7 108.850 1.50 +J8O N07 C08 H6 108.950 1.50 +J8O N07 C08 H7 108.950 1.50 +J8O H6 C08 H7 107.750 1.50 +J8O C08 C09 O10 111.237 2.62 +J8O C08 C09 H8 109.383 1.50 +J8O C08 C09 H9 109.383 1.50 +J8O O10 C09 H8 109.382 1.50 +J8O O10 C09 H9 109.382 1.50 +J8O H8 C09 H9 108.068 1.50 +J8O N07 C11 H10 109.676 1.50 +J8O N07 C11 H11 109.676 1.50 +J8O N07 C11 H12 109.676 1.50 +J8O H10 C11 H11 109.349 2.63 +J8O H10 C11 H12 109.349 2.63 +J8O H11 C11 H12 109.349 2.63 +J8O C05 C12 C13 125.546 3.00 +J8O C05 C12 H13 118.431 2.47 +J8O C13 C12 H13 116.024 1.50 +J8O C21 C14 C13 121.041 1.58 +J8O C21 C14 C17 117.918 1.50 +J8O C13 C14 C17 121.041 1.58 +J8O C19 C18 C17 119.742 1.50 +J8O C19 C18 H14 120.367 1.50 +J8O C17 C18 H14 119.890 1.50 +J8O C20 C19 C22 119.967 1.50 +J8O C20 C19 C18 120.066 1.50 +J8O C22 C19 C18 119.967 1.50 +J8O C02 N03 C04 117.997 2.11 +J8O C01 N06 C05 117.952 1.50 +J8O C08 N07 C02 120.983 3.00 +J8O C08 N07 C11 118.509 1.50 +J8O C02 N07 C11 120.508 3.00 +J8O C09 O10 H15 108.837 3.00 loop_ _chem_comp_tor.comp_id @@ -188,28 +232,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -J8O other_tor_1 N16 C15 C13 C12 90.000 10.0 1 -J8O sp2_sp2_10 C05 C12 C13 C15 0.000 5.0 2 -J8O sp2_sp2_13 C12 C13 C14 C21 180.000 5.0 2 +J8O sp2_sp2_1 C05 C12 C13 C15 0.000 5.0 2 +J8O sp2_sp2_2 C12 C13 C14 C21 180.000 5.0 2 J8O sp3_sp3_1 N07 C08 C09 O10 180.000 10.0 3 -J8O sp2_sp3_5 C11 N07 C08 C09 -60.000 10.0 6 -J8O sp3_sp3_10 C08 C09 O10 H15 180.000 10.0 3 -J8O sp2_sp3_7 C08 N07 C11 H10 0.000 10.0 6 -J8O const_30 C17 C18 C19 C22 180.000 10.0 2 -J8O const_15 C13 C14 C17 C18 180.000 10.0 2 -J8O const_37 C14 C17 C18 C19 0.000 10.0 2 -J8O const_27 C22 C19 C20 C21 180.000 10.0 2 -J8O const_21 C19 C20 C21 C14 0.000 10.0 2 -J8O const_19 C13 C14 C21 C20 180.000 10.0 2 -J8O other_tor_3 N23 C22 C19 C20 90.000 10.0 1 -J8O const_sp2_sp2_1 C02 C01 N06 C05 0.000 5.0 2 -J8O const_34 N06 C01 C02 N07 180.000 10.0 2 -J8O const_12 N07 C02 N03 C04 180.000 10.0 2 -J8O sp2_sp2_1 C01 C02 N07 C08 180.000 5.0 2 -J8O const_sp2_sp2_9 C05 C04 N03 C02 0.000 5.0 2 -J8O const_sp2_sp2_6 N03 C04 C05 C12 180.000 5.0 2 -J8O sp2_sp2_7 N06 C05 C12 C13 0.000 5.0 2 -J8O const_sp2_sp2_4 C12 C05 N06 C01 180.000 5.0 2 +J8O sp2_sp3_1 C11 N07 C08 C09 -60.000 20.0 6 +J8O sp3_sp3_2 C08 C09 O10 H15 180.000 10.0 3 +J8O sp2_sp3_2 C08 N07 C11 H10 0.000 20.0 6 +J8O const_0 C17 C18 C19 C22 180.000 0.0 1 +J8O const_1 C13 C14 C17 C18 180.000 0.0 1 +J8O const_2 C14 C17 C18 C19 0.000 0.0 1 +J8O const_3 C22 C19 C20 C21 180.000 0.0 1 +J8O const_4 C19 C20 C21 C14 0.000 0.0 1 +J8O const_5 C13 C14 C21 C20 180.000 0.0 1 +J8O const_6 C02 C01 N06 C05 0.000 0.0 1 +J8O const_7 N06 C01 C02 N07 180.000 0.0 1 +J8O const_8 N07 C02 N03 C04 180.000 0.0 1 +J8O sp2_sp2_3 C01 C02 N07 C08 180.000 5.0 2 +J8O const_9 C05 C04 N03 C02 0.000 0.0 1 +J8O const_10 N03 C04 C05 C12 180.000 0.0 1 +J8O sp2_sp2_4 N06 C05 C12 C13 0.000 5.0 2 +J8O const_11 C12 C05 N06 C01 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -224,17 +266,17 @@ J8O plan-1 C19 0.020 J8O plan-1 C20 0.020 J8O plan-1 C21 0.020 J8O plan-1 C22 0.020 -J8O plan-1 H1 0.020 +J8O plan-1 H1 0.020 J8O plan-1 H14 0.020 -J8O plan-1 H2 0.020 -J8O plan-1 H3 0.020 +J8O plan-1 H2 0.020 +J8O plan-1 H3 0.020 J8O plan-2 C01 0.020 J8O plan-2 C02 0.020 J8O plan-2 C04 0.020 J8O plan-2 C05 0.020 J8O plan-2 C12 0.020 -J8O plan-2 H4 0.020 -J8O plan-2 H5 0.020 +J8O plan-2 H4 0.020 +J8O plan-2 H5 0.020 J8O plan-2 N03 0.020 J8O plan-2 N06 0.020 J8O plan-2 N07 0.020 @@ -251,25 +293,43 @@ J8O plan-5 C08 0.020 J8O plan-5 C11 0.020 J8O plan-5 N07 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +J8O ring-1 C17 YES +J8O ring-1 C20 YES +J8O ring-1 C21 YES +J8O ring-1 C14 YES +J8O ring-1 C18 YES +J8O ring-1 C19 YES +J8O ring-2 C01 YES +J8O ring-2 C02 YES +J8O ring-2 C04 YES +J8O ring-2 C05 YES +J8O ring-2 N03 YES +J8O ring-2 N06 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -J8O InChI InChI 1.03 InChI=1S/C17H15N5O/c1-22(6-7-23)17-12-20-16(11-21-17)8-15(10-19)14-4-2-13(9-18)3-5-14/h2-5,8,11-12,23H,6-7H2,1H3/b15-8+ -J8O InChIKey InChI 1.03 KAAHKPAHANCLED-OVCLIPMQSA-N -J8O SMILES_CANONICAL CACTVS 3.385 CN(CCO)c1cnc(cn1)\C=C(/C#N)c2ccc(cc2)C#N -J8O SMILES CACTVS 3.385 CN(CCO)c1cnc(cn1)C=C(C#N)c2ccc(cc2)C#N -J8O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CN(CCO)c1cnc(cn1)/C=C(\C#N)/c2ccc(cc2)C#N -J8O SMILES "OpenEye OEToolkits" 2.0.7 CN(CCO)c1cnc(cn1)C=C(C#N)c2ccc(cc2)C#N +J8O InChI InChI 1.03 "InChI=1S/C17H15N5O/c1-22(6-7-23)17-12-20-16(11-21-17)8-15(10-19)14-4-2-13(9-18)3-5-14/h2-5,8,11-12,23H,6-7H2,1H3/b15-8+" +J8O InChIKey InChI 1.03 KAAHKPAHANCLED-OVCLIPMQSA-N +J8O SMILES_CANONICAL CACTVS 3.385 "CN(CCO)c1cnc(cn1)\C=C(/C#N)c2ccc(cc2)C#N" +J8O SMILES CACTVS 3.385 "CN(CCO)c1cnc(cn1)C=C(C#N)c2ccc(cc2)C#N" +J8O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(CCO)c1cnc(cn1)/C=C(\C#N)/c2ccc(cc2)C#N" +J8O SMILES "OpenEye OEToolkits" 2.0.7 "CN(CCO)c1cnc(cn1)C=C(C#N)c2ccc(cc2)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -J8O acedrg 243 "dictionary generator" -J8O acedrg_database 11 "data source" -J8O rdkit 2017.03.2 "Chemoinformatics tool" -J8O refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J8O acedrg 326 "dictionary generator" +J8O acedrg_database 12 "data source" +J8O rdkit 2023.03.3 "Chemoinformatics tool" +J8O servalcat 0.4.120 'optimization tool' diff --git a/j/J8R.cif b/j/J8R.cif index 3a671a739..4234fdc42 100644 --- a/j/J8R.cif +++ b/j/J8R.cif @@ -7,108 +7,153 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -J8R J8R 4-[(~{Z})-1-cyano-2-[6-[2-hydroxyethyl(methyl)amino]pyridin-3-yl]ethenyl]benzenecarbonitrile NON-POLYMER 39 23 . +J8R J8R "4-[(~{Z})-1-cyano-2-[6-[2-hydroxyethyl(methyl)amino]pyridin-3-yl]ethenyl]benzenecarbonitrile" NON-POLYMER 39 23 . data_comp_J8R loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -J8R C10 C CH3 0 30.085 7.272 1.447 -J8R C13 C C 0 31.275 14.232 3.262 -J8R C15 C CR16 0 32.793 15.972 4.237 -J8R C17 C CR6 0 32.439 18.315 3.841 -J8R C20 C CSP 0 30.900 13.530 4.460 -J8R C22 C CSP 0 32.829 19.688 4.034 -J8R C01 C CR16 0 31.475 10.024 0.966 -J8R C02 C CR6 0 30.098 9.685 1.018 -J8R C04 C CR16 0 29.548 11.822 1.718 -J8R C05 C CR6 0 30.880 12.244 1.695 -J8R C06 C CR16 0 31.840 11.308 1.308 -J8R C08 C CH2 0 28.749 8.216 -0.425 -J8R C09 C CH2 0 27.315 8.019 0.002 -J8R C12 C C1 0 31.249 13.615 2.062 -J8R C14 C CR6 0 31.678 15.644 3.463 -J8R C16 C CR16 0 33.175 17.293 4.428 -J8R C18 C CR16 0 31.326 18.010 3.065 -J8R C19 C CR16 0 30.956 16.689 2.883 -J8R N03 N NRD6 0 29.153 10.584 1.393 -J8R N07 N N 0 29.660 8.439 0.696 -J8R N21 N NSP 0 30.601 12.970 5.418 -J8R N23 N NSP 0 33.131 20.791 4.149 -J8R O11 O OH1 0 26.830 9.154 0.698 -J8R H1 H H 0 30.177 7.503 2.386 -J8R H2 H H 0 30.940 6.962 1.107 -J8R H3 H H 0 29.425 6.564 1.354 -J8R H4 H H 0 33.294 15.284 4.637 -J8R H5 H H 0 32.124 9.385 0.703 -J8R H6 H H 0 28.892 12.438 1.974 -J8R H7 H H 0 32.747 11.554 1.280 -J8R H8 H H 0 28.795 8.980 -1.034 -J8R H9 H H 0 29.042 7.425 -0.919 -J8R H10 H H 0 27.254 7.232 0.579 -J8R H11 H H 0 26.761 7.859 -0.787 -J8R H12 H H 0 31.515 14.168 1.338 -J8R H13 H H 0 33.930 17.491 4.955 -J8R H14 H H 0 30.823 18.697 2.664 -J8R H15 H H 0 30.201 16.489 2.357 -J8R H16 H H 0 26.163 8.927 1.166 +J8R C10 C1 C CH3 0 30.705 7.325 0.146 +J8R C13 C2 C C 0 31.609 14.130 3.366 +J8R C15 C3 C CR16 0 32.708 16.121 4.521 +J8R C17 C4 C CR6 0 32.167 18.390 3.993 +J8R C20 C5 C CSP 0 32.338 13.292 4.294 +J8R C22 C6 C CSP 0 32.358 19.801 4.207 +J8R C01 C7 C CR16 0 31.252 9.855 1.594 +J8R C02 C8 C CR6 0 30.140 9.688 0.722 +J8R C04 C9 C CR16 0 29.600 11.937 1.019 +J8R C05 C10 C CR6 0 30.660 12.174 1.888 +J8R C06 C11 C CR16 0 31.494 11.088 2.138 +J8R C08 C12 C CH2 0 28.519 8.326 -0.591 +J8R C09 C13 C CH2 0 27.354 7.946 0.298 +J8R C12 C14 C C1 0 30.840 13.544 2.409 +J8R C14 C15 C CR6 0 31.790 15.630 3.581 +J8R C16 C16 C CR16 0 32.894 17.470 4.730 +J8R C18 C17 C CR16 0 31.255 17.947 3.050 +J8R C19 C18 C CR16 0 31.078 16.592 2.847 +J8R N03 N1 N N20 0 29.333 10.748 0.477 +J8R N07 N2 N NH0 0 29.802 8.480 0.125 +J8R N21 N3 N NSP 0 32.915 12.629 5.026 +J8R N23 N4 N NSP 0 32.510 20.921 4.376 +J8R O11 O1 O OH1 0 26.995 9.012 1.162 +J8R H1 H1 H H 0 30.340 6.584 -0.369 +J8R H2 H2 H H 0 30.835 7.025 1.063 +J8R H3 H3 H H 0 31.565 7.574 -0.236 +J8R H4 H4 H H 0 33.214 15.517 5.034 +J8R H5 H5 H H 0 31.828 9.137 1.793 +J8R H6 H6 H H 0 29.021 12.644 0.822 +J8R H7 H7 H H 0 32.234 11.191 2.706 +J8R H8 H8 H H 0 28.300 9.160 -1.049 +J8R H9 H9 H H 0 28.609 7.642 -1.285 +J8R H10 H10 H H 0 27.596 7.163 0.832 +J8R H11 H11 H H 0 26.587 7.708 -0.259 +J8R H12 H12 H H 0 30.275 14.157 1.978 +J8R H13 H13 H H 0 33.517 17.763 5.374 +J8R H14 H14 H H 0 30.755 18.566 2.544 +J8R H15 H15 H H 0 30.451 16.316 2.205 +J8R H16 H16 H H 0 26.344 8.766 1.644 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J8R C10 C(NC[6a]C)(H)3 +J8R C13 C(C[6a]C[6a]2)(CC[6a]H)(CN) +J8R C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +J8R C17 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +J8R C20 C(CC[6a]C)(N) +J8R C22 C(C[6a]C[6a]2)(N) +J8R C01 C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(H){2|C<3>} +J8R C02 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NCC){1|C<3>,2|H<1>} +J8R C04 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +J8R C05 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCH){1|C<3>,1|H<1>} +J8R C06 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>} +J8R C08 C(NC[6a]C)(CHHO)(H)2 +J8R C09 C(CHHN)(OH)(H)2 +J8R C12 C(C[6a]C[6a]2)(CC[6a]C)(H) +J8R C14 C[6a](C[6a]C[6a]H)2(CCC){1|C<3>,2|H<1>} +J8R C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +J8R C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +J8R C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +J8R N03 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|H<1>,2|C<3>} +J8R N07 N(C[6a]C[6a]N[6a])(CCHH)(CH3) +J8R N21 N(CC) +J8R N23 N(CC[6a]) +J8R O11 O(CCHH)(H) +J8R H1 H(CHHN) +J8R H2 H(CHHN) +J8R H3 H(CHHN) +J8R H4 H(C[6a]C[6a]2) +J8R H5 H(C[6a]C[6a]2) +J8R H6 H(C[6a]C[6a]N[6a]) +J8R H7 H(C[6a]C[6a]2) +J8R H8 H(CCHN) +J8R H9 H(CCHN) +J8R H10 H(CCHO) +J8R H11 H(CCHO) +J8R H12 H(CC[6a]C) +J8R H13 H(C[6a]C[6a]2) +J8R H14 H(C[6a]C[6a]2) +J8R H15 H(C[6a]C[6a]2) +J8R H16 H(OC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -J8R C08 C09 SINGLE n 1.509 0.0141 1.509 0.0141 -J8R C08 N07 SINGLE n 1.460 0.0100 1.460 0.0100 -J8R C09 O11 SINGLE n 1.417 0.0159 1.417 0.0159 -J8R C10 N07 SINGLE n 1.449 0.0123 1.449 0.0123 -J8R C02 N07 SINGLE n 1.358 0.0110 1.358 0.0110 -J8R C04 N03 DOUBLE y 1.335 0.0100 1.335 0.0100 -J8R C02 N03 SINGLE y 1.354 0.0100 1.354 0.0100 -J8R C04 C05 SINGLE y 1.392 0.0100 1.392 0.0100 -J8R C01 C02 DOUBLE y 1.417 0.0100 1.417 0.0100 -J8R C05 C12 SINGLE n 1.466 0.0100 1.466 0.0100 -J8R C05 C06 DOUBLE y 1.391 0.0100 1.391 0.0100 -J8R C01 C06 SINGLE y 1.375 0.0100 1.375 0.0100 -J8R C13 C12 DOUBLE n 1.348 0.0100 1.348 0.0100 +J8R C08 C09 SINGLE n 1.508 0.0156 1.508 0.0156 +J8R C08 N07 SINGLE n 1.463 0.0100 1.463 0.0100 +J8R C09 O11 SINGLE n 1.419 0.0168 1.419 0.0168 +J8R C10 N07 SINGLE n 1.454 0.0100 1.454 0.0100 +J8R C02 N07 SINGLE n 1.369 0.0100 1.369 0.0100 +J8R C04 N03 DOUBLE y 1.334 0.0100 1.334 0.0100 +J8R C02 N03 SINGLE y 1.352 0.0100 1.352 0.0100 +J8R C04 C05 SINGLE y 1.389 0.0100 1.389 0.0100 +J8R C01 C02 DOUBLE y 1.416 0.0100 1.416 0.0100 +J8R C05 C12 SINGLE n 1.464 0.0122 1.464 0.0122 +J8R C05 C06 DOUBLE y 1.388 0.0117 1.388 0.0117 +J8R C01 C06 SINGLE y 1.369 0.0100 1.369 0.0100 +J8R C13 C12 DOUBLE n 1.349 0.0100 1.349 0.0100 J8R C18 C19 DOUBLE y 1.381 0.0100 1.381 0.0100 -J8R C14 C19 SINGLE y 1.393 0.0100 1.393 0.0100 -J8R C17 C18 SINGLE y 1.386 0.0109 1.386 0.0109 -J8R C13 C14 SINGLE n 1.482 0.0100 1.482 0.0100 -J8R C13 C20 SINGLE n 1.438 0.0100 1.438 0.0100 -J8R C15 C14 DOUBLE y 1.393 0.0100 1.393 0.0100 -J8R C17 C22 SINGLE n 1.441 0.0112 1.441 0.0112 -J8R C17 C16 DOUBLE y 1.386 0.0109 1.386 0.0109 -J8R C22 N23 TRIPLE n 1.149 0.0200 1.149 0.0200 -J8R C20 N21 TRIPLE n 1.149 0.0200 1.149 0.0200 -J8R C15 C16 SINGLE y 1.383 0.0120 1.383 0.0120 -J8R C10 H1 SINGLE n 1.089 0.0100 0.971 0.0181 -J8R C10 H2 SINGLE n 1.089 0.0100 0.971 0.0181 -J8R C10 H3 SINGLE n 1.089 0.0100 0.971 0.0181 -J8R C15 H4 SINGLE n 1.082 0.0130 0.941 0.0168 -J8R C01 H5 SINGLE n 1.082 0.0130 0.948 0.0187 -J8R C04 H6 SINGLE n 1.082 0.0130 0.935 0.0100 -J8R C06 H7 SINGLE n 1.082 0.0130 0.941 0.0168 -J8R C08 H8 SINGLE n 1.089 0.0100 0.978 0.0122 -J8R C08 H9 SINGLE n 1.089 0.0100 0.978 0.0122 -J8R C09 H10 SINGLE n 1.089 0.0100 0.977 0.0146 -J8R C09 H11 SINGLE n 1.089 0.0100 0.977 0.0146 -J8R C12 H12 SINGLE n 1.082 0.0130 0.949 0.0200 -J8R C16 H13 SINGLE n 1.082 0.0130 0.941 0.0168 -J8R C18 H14 SINGLE n 1.082 0.0130 0.941 0.0168 -J8R C19 H15 SINGLE n 1.082 0.0130 0.941 0.0168 -J8R O11 H16 SINGLE n 0.970 0.0120 0.846 0.0200 +J8R C14 C19 SINGLE y 1.396 0.0100 1.396 0.0100 +J8R C17 C18 SINGLE y 1.388 0.0115 1.388 0.0115 +J8R C13 C14 SINGLE n 1.487 0.0150 1.487 0.0150 +J8R C13 C20 SINGLE n 1.442 0.0144 1.442 0.0144 +J8R C15 C14 DOUBLE y 1.396 0.0100 1.396 0.0100 +J8R C17 C22 SINGLE n 1.440 0.0107 1.440 0.0107 +J8R C17 C16 DOUBLE y 1.388 0.0115 1.388 0.0115 +J8R C22 N23 TRIPLE n 1.143 0.0104 1.143 0.0104 +J8R C20 N21 TRIPLE n 1.144 0.0100 1.144 0.0100 +J8R C15 C16 SINGLE y 1.378 0.0100 1.378 0.0100 +J8R C10 H1 SINGLE n 1.092 0.0100 0.973 0.0189 +J8R C10 H2 SINGLE n 1.092 0.0100 0.973 0.0189 +J8R C10 H3 SINGLE n 1.092 0.0100 0.973 0.0189 +J8R C15 H4 SINGLE n 1.085 0.0150 0.942 0.0169 +J8R C01 H5 SINGLE n 1.085 0.0150 0.944 0.0160 +J8R C04 H6 SINGLE n 1.085 0.0150 0.935 0.0108 +J8R C06 H7 SINGLE n 1.085 0.0150 0.942 0.0169 +J8R C08 H8 SINGLE n 1.092 0.0100 0.978 0.0140 +J8R C08 H9 SINGLE n 1.092 0.0100 0.978 0.0140 +J8R C09 H10 SINGLE n 1.092 0.0100 0.978 0.0142 +J8R C09 H11 SINGLE n 1.092 0.0100 0.978 0.0142 +J8R C12 H12 SINGLE n 1.085 0.0150 0.943 0.0173 +J8R C16 H13 SINGLE n 1.085 0.0150 0.943 0.0163 +J8R C18 H14 SINGLE n 1.085 0.0150 0.943 0.0163 +J8R C19 H15 SINGLE n 1.085 0.0150 0.942 0.0169 +J8R O11 H16 SINGLE n 0.972 0.0180 0.846 0.0200 loop_ _chem_comp_angle.comp_id @@ -117,70 +162,70 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -J8R N07 C10 H1 109.475 1.50 -J8R N07 C10 H2 109.475 1.50 -J8R N07 C10 H3 109.475 1.50 -J8R H1 C10 H2 109.352 1.56 -J8R H1 C10 H3 109.352 1.56 -J8R H2 C10 H3 109.352 1.56 -J8R C12 C13 C14 124.160 1.80 -J8R C12 C13 C20 120.631 1.50 -J8R C14 C13 C20 115.209 1.50 -J8R C14 C15 C16 121.316 1.50 -J8R C14 C15 H4 119.287 1.50 -J8R C16 C15 H4 119.398 1.50 -J8R C18 C17 C22 119.998 1.50 -J8R C18 C17 C16 120.004 1.50 -J8R C22 C17 C16 119.998 1.50 +J8R N07 C10 H1 109.676 1.50 +J8R N07 C10 H2 109.676 1.50 +J8R N07 C10 H3 109.676 1.50 +J8R H1 C10 H2 109.349 2.63 +J8R H1 C10 H3 109.349 2.63 +J8R H2 C10 H3 109.349 2.63 +J8R C12 C13 C14 124.110 1.60 +J8R C12 C13 C20 120.788 1.80 +J8R C14 C13 C20 115.102 1.50 +J8R C14 C15 C16 121.266 1.50 +J8R C14 C15 H4 119.261 1.50 +J8R C16 C15 H4 119.474 1.50 +J8R C18 C17 C22 119.967 1.50 +J8R C18 C17 C16 120.066 1.50 +J8R C22 C17 C16 119.967 1.50 J8R C13 C20 N21 180.000 3.00 -J8R C17 C22 N23 177.968 1.50 -J8R C02 C01 C06 118.797 1.50 -J8R C02 C01 H5 120.535 1.50 -J8R C06 C01 H5 120.669 1.50 -J8R N07 C02 N03 116.153 1.50 -J8R N07 C02 C01 121.292 1.50 -J8R N03 C02 C01 122.556 1.50 -J8R N03 C04 C05 123.173 1.50 -J8R N03 C04 H6 118.196 1.50 -J8R C05 C04 H6 118.632 1.50 -J8R C04 C05 C12 121.347 1.91 -J8R C04 C05 C06 116.780 1.50 -J8R C12 C05 C06 121.873 2.30 -J8R C05 C06 C01 120.843 1.50 -J8R C05 C06 H7 119.708 1.50 -J8R C01 C06 H7 119.448 1.50 -J8R C09 C08 N07 113.360 1.50 -J8R C09 C08 H8 108.885 1.50 -J8R C09 C08 H9 108.885 1.50 -J8R N07 C08 H8 108.897 1.50 -J8R N07 C08 H9 108.897 1.50 -J8R H8 C08 H9 107.762 1.50 -J8R C08 C09 O11 111.043 1.50 -J8R C08 C09 H10 109.423 1.50 -J8R C08 C09 H11 109.423 1.50 -J8R O11 C09 H10 109.500 1.50 -J8R O11 C09 H11 109.500 1.50 -J8R H10 C09 H11 108.121 1.50 -J8R C05 C12 C13 130.622 2.04 -J8R C05 C12 H12 115.334 1.50 -J8R C13 C12 H12 114.044 1.50 -J8R C19 C14 C13 121.052 1.50 -J8R C19 C14 C15 117.896 1.50 -J8R C13 C14 C15 121.052 1.50 -J8R C17 C16 C15 119.734 1.50 -J8R C17 C16 H13 120.395 1.50 -J8R C15 C16 H13 119.870 1.50 -J8R C19 C18 C17 119.734 1.50 -J8R C19 C18 H14 119.870 1.50 -J8R C17 C18 H14 120.395 1.50 -J8R C18 C19 C14 121.316 1.50 -J8R C18 C19 H15 119.398 1.50 -J8R C14 C19 H15 119.287 1.50 -J8R C04 N03 C02 117.851 1.50 -J8R C08 N07 C10 117.217 1.50 -J8R C08 N07 C02 121.234 1.60 -J8R C10 N07 C02 121.549 1.50 -J8R C09 O11 H16 109.054 3.00 +J8R C17 C22 N23 180.000 3.00 +J8R C02 C01 C06 118.781 1.50 +J8R C02 C01 H5 120.561 1.50 +J8R C06 C01 H5 120.658 1.50 +J8R N07 C02 N03 116.361 1.50 +J8R N07 C02 C01 121.282 1.50 +J8R N03 C02 C01 122.357 1.66 +J8R N03 C04 C05 123.189 1.50 +J8R N03 C04 H6 118.301 1.50 +J8R C05 C04 H6 118.510 1.50 +J8R C04 C05 C12 121.391 3.00 +J8R C04 C05 C06 116.763 1.50 +J8R C12 C05 C06 121.846 3.00 +J8R C05 C06 C01 120.821 1.50 +J8R C05 C06 H7 119.760 1.50 +J8R C01 C06 H7 119.419 1.50 +J8R C09 C08 N07 113.232 2.34 +J8R C09 C08 H8 108.850 1.50 +J8R C09 C08 H9 108.850 1.50 +J8R N07 C08 H8 108.950 1.50 +J8R N07 C08 H9 108.950 1.50 +J8R H8 C08 H9 107.750 1.50 +J8R C08 C09 O11 111.237 2.62 +J8R C08 C09 H10 109.383 1.50 +J8R C08 C09 H11 109.383 1.50 +J8R O11 C09 H10 109.382 1.50 +J8R O11 C09 H11 109.382 1.50 +J8R H10 C09 H11 108.068 1.50 +J8R C05 C12 C13 130.553 3.00 +J8R C05 C12 H12 115.513 2.04 +J8R C13 C12 H12 113.934 1.50 +J8R C19 C14 C13 121.041 1.58 +J8R C19 C14 C15 117.918 1.50 +J8R C13 C14 C15 121.041 1.58 +J8R C17 C16 C15 119.742 1.50 +J8R C17 C16 H13 120.367 1.50 +J8R C15 C16 H13 119.890 1.50 +J8R C19 C18 C17 119.742 1.50 +J8R C19 C18 H14 119.890 1.50 +J8R C17 C18 H14 120.367 1.50 +J8R C18 C19 C14 121.266 1.50 +J8R C18 C19 H15 119.474 1.50 +J8R C14 C19 H15 119.261 1.50 +J8R C04 N03 C02 118.090 2.11 +J8R C08 N07 C10 118.560 1.50 +J8R C08 N07 C02 120.189 1.50 +J8R C10 N07 C02 121.251 1.50 +J8R C09 O11 H16 108.837 3.00 loop_ _chem_comp_tor.comp_id @@ -192,28 +237,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -J8R sp2_sp3_7 C08 N07 C10 H1 0.000 10.0 6 +J8R sp2_sp3_1 C08 N07 C10 H1 0.000 20.0 6 J8R sp3_sp3_1 N07 C08 C09 O11 180.000 10.0 3 -J8R sp2_sp3_2 C10 N07 C08 C09 120.000 10.0 6 -J8R sp3_sp3_10 C08 C09 O11 H16 180.000 10.0 3 -J8R const_23 C13 C14 C19 C18 180.000 10.0 2 -J8R const_25 C17 C18 C19 C14 0.000 10.0 2 -J8R sp2_sp2_10 C05 C12 C13 C20 0.000 5.0 2 -J8R sp2_sp2_13 C12 C13 C14 C19 180.000 5.0 2 -J8R other_tor_1 N21 C20 C13 C12 90.000 10.0 1 -J8R const_19 C13 C14 C15 C16 180.000 10.0 2 -J8R const_41 C14 C15 C16 C17 0.000 10.0 2 -J8R const_34 C15 C16 C17 C22 180.000 10.0 2 -J8R const_31 C22 C17 C18 C19 180.000 10.0 2 -J8R other_tor_3 N23 C22 C17 C18 90.000 10.0 1 -J8R const_37 C02 C01 C06 C05 0.000 10.0 2 -J8R const_sp2_sp2_2 C06 C01 C02 N07 180.000 5.0 2 -J8R const_sp2_sp2_6 N07 C02 N03 C04 180.000 5.0 2 -J8R sp2_sp2_3 N03 C02 N07 C08 0.000 5.0 2 -J8R const_sp2_sp2_7 C05 C04 N03 C02 0.000 5.0 2 -J8R const_10 N03 C04 C05 C12 180.000 10.0 2 -J8R const_15 C12 C05 C06 C01 180.000 10.0 2 -J8R sp2_sp2_5 C04 C05 C12 C13 180.000 5.0 2 +J8R sp2_sp3_2 C10 N07 C08 C09 120.000 20.0 6 +J8R sp3_sp3_2 C08 C09 O11 H16 180.000 10.0 3 +J8R const_0 C13 C14 C19 C18 180.000 0.0 1 +J8R const_1 C17 C18 C19 C14 0.000 0.0 1 +J8R sp2_sp2_1 C05 C12 C13 C20 0.000 5.0 2 +J8R sp2_sp2_2 C12 C13 C14 C19 180.000 5.0 2 +J8R const_2 C13 C14 C15 C16 180.000 0.0 1 +J8R const_3 C14 C15 C16 C17 0.000 0.0 1 +J8R const_4 C15 C16 C17 C22 180.000 0.0 1 +J8R const_5 C22 C17 C18 C19 180.000 0.0 1 +J8R const_6 C02 C01 C06 C05 0.000 0.0 1 +J8R const_7 C06 C01 C02 N07 180.000 0.0 1 +J8R const_8 N07 C02 N03 C04 180.000 0.0 1 +J8R sp2_sp2_3 N03 C02 N07 C08 0.000 5.0 2 +J8R const_9 C05 C04 N03 C02 0.000 0.0 1 +J8R const_10 N03 C04 C05 C12 180.000 0.0 1 +J8R const_11 C12 C05 C06 C01 180.000 0.0 1 +J8R sp2_sp2_4 C04 C05 C12 C13 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id @@ -226,9 +269,9 @@ J8R plan-1 C04 0.020 J8R plan-1 C05 0.020 J8R plan-1 C06 0.020 J8R plan-1 C12 0.020 -J8R plan-1 H5 0.020 -J8R plan-1 H6 0.020 -J8R plan-1 H7 0.020 +J8R plan-1 H5 0.020 +J8R plan-1 H6 0.020 +J8R plan-1 H7 0.020 J8R plan-1 N03 0.020 J8R plan-1 N07 0.020 J8R plan-2 C13 0.020 @@ -242,7 +285,7 @@ J8R plan-2 C22 0.020 J8R plan-2 H13 0.020 J8R plan-2 H14 0.020 J8R plan-2 H15 0.020 -J8R plan-2 H4 0.020 +J8R plan-2 H4 0.020 J8R plan-3 C12 0.020 J8R plan-3 C13 0.020 J8R plan-3 C14 0.020 @@ -256,25 +299,43 @@ J8R plan-5 C08 0.020 J8R plan-5 C10 0.020 J8R plan-5 N07 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +J8R ring-1 C01 YES +J8R ring-1 C02 YES +J8R ring-1 C04 YES +J8R ring-1 C05 YES +J8R ring-1 C06 YES +J8R ring-1 N03 YES +J8R ring-2 C15 YES +J8R ring-2 C17 YES +J8R ring-2 C14 YES +J8R ring-2 C16 YES +J8R ring-2 C18 YES +J8R ring-2 C19 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -J8R InChI InChI 1.03 InChI=1S/C18H16N4O/c1-22(8-9-23)18-7-4-15(13-21-18)10-17(12-20)16-5-2-14(11-19)3-6-16/h2-7,10,13,23H,8-9H2,1H3/b17-10+ -J8R InChIKey InChI 1.03 MMFJPNCXBGQMOQ-LICLKQGHSA-N -J8R SMILES_CANONICAL CACTVS 3.385 CN(CCO)c1ccc(cn1)\C=C(/C#N)c2ccc(cc2)C#N -J8R SMILES CACTVS 3.385 CN(CCO)c1ccc(cn1)C=C(C#N)c2ccc(cc2)C#N -J8R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CN(CCO)c1ccc(cn1)/C=C(\C#N)/c2ccc(cc2)C#N -J8R SMILES "OpenEye OEToolkits" 2.0.7 CN(CCO)c1ccc(cn1)C=C(C#N)c2ccc(cc2)C#N +J8R InChI InChI 1.03 "InChI=1S/C18H16N4O/c1-22(8-9-23)18-7-4-15(13-21-18)10-17(12-20)16-5-2-14(11-19)3-6-16/h2-7,10,13,23H,8-9H2,1H3/b17-10+" +J8R InChIKey InChI 1.03 MMFJPNCXBGQMOQ-LICLKQGHSA-N +J8R SMILES_CANONICAL CACTVS 3.385 "CN(CCO)c1ccc(cn1)\C=C(/C#N)c2ccc(cc2)C#N" +J8R SMILES CACTVS 3.385 "CN(CCO)c1ccc(cn1)C=C(C#N)c2ccc(cc2)C#N" +J8R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(CCO)c1ccc(cn1)/C=C(\C#N)/c2ccc(cc2)C#N" +J8R SMILES "OpenEye OEToolkits" 2.0.7 "CN(CCO)c1ccc(cn1)C=C(C#N)c2ccc(cc2)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -J8R acedrg 243 "dictionary generator" -J8R acedrg_database 11 "data source" -J8R rdkit 2017.03.2 "Chemoinformatics tool" -J8R refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J8R acedrg 326 "dictionary generator" +J8R acedrg_database 12 "data source" +J8R rdkit 2023.03.3 "Chemoinformatics tool" +J8R servalcat 0.4.120 'optimization tool' diff --git a/j/J8U.cif b/j/J8U.cif index 06ea3728a..a9bf3d9b9 100644 --- a/j/J8U.cif +++ b/j/J8U.cif @@ -7,124 +7,177 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -J8U J8U 4-[(~{Z})-1-cyano-2-[4-[2-(dimethylamino)ethyl-methyl-amino]phenyl]ethenyl]benzenecarbonitrile NON-POLYMER 47 25 . +J8U J8U "4-[(~{Z})-1-cyano-2-[4-[2-(dimethylamino)ethyl-methyl-amino]phenyl]ethenyl]benzenecarbonitrile" NON-POLYMER 47 25 . data_comp_J8U loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -J8U C10 C CH3 0 29.529 8.299 2.142 -J8U C13 C CR6 0 31.659 16.791 3.175 -J8U C17 C CR16 0 31.398 19.123 2.556 -J8U C20 C CR16 0 32.809 17.142 3.885 -J8U C21 C CSP 0 33.003 20.813 3.318 -J8U C24 C CH3 0 26.857 7.364 -2.087 -J8U C01 C CR16 0 28.913 11.691 1.167 -J8U C02 C CR6 0 29.803 10.603 1.312 -J8U C03 C CR16 0 31.133 10.895 1.689 -J8U C04 C CR16 0 31.538 12.199 1.906 -J8U C05 C CR6 0 30.656 13.276 1.762 -J8U C06 C CR16 0 29.339 12.988 1.388 -J8U C08 C CH2 0 28.814 8.889 -0.175 -J8U C09 C CH2 0 27.318 8.725 -0.133 -J8U C11 C C1 0 31.097 14.656 1.994 -J8U C12 C C 0 31.191 15.385 3.126 -J8U C14 C CSP 0 30.828 14.820 4.398 -J8U C16 C CR16 0 30.964 17.805 2.513 -J8U C18 C CR6 0 32.546 19.447 3.269 -J8U C19 C CR16 0 33.253 18.453 3.935 -J8U C25 C CH3 0 25.285 9.051 -1.411 -J8U N07 N N 0 29.393 9.314 1.096 -J8U N15 N NSP 0 30.512 14.379 5.414 -J8U N22 N NSP 0 33.367 21.900 3.402 -J8U N23 N NT 0 26.707 8.686 -1.464 -J8U H1 H H 0 29.354 8.699 3.010 -J8U H2 H H 0 30.432 7.941 2.131 -J8U H3 H H 0 28.896 7.579 1.988 -J8U H4 H H 0 30.914 19.790 2.102 -J8U H5 H H 0 33.292 16.474 4.338 -J8U H6 H H 0 27.802 7.119 -2.119 -J8U H7 H H 0 26.499 7.388 -2.995 -J8U H8 H H 0 26.367 6.699 -1.564 -J8U H9 H H 0 28.020 11.528 0.916 -J8U H10 H H 0 31.749 10.190 1.794 -J8U H11 H H 0 32.429 12.367 2.156 -J8U H12 H H 0 28.726 13.695 1.284 -J8U H13 H H 0 29.039 9.547 -0.869 -J8U H14 H H 0 29.216 8.032 -0.435 -J8U H15 H H 0 26.939 9.472 0.377 -J8U H16 H H 0 27.104 7.898 0.348 -J8U H17 H H 0 31.363 15.117 1.208 -J8U H18 H H 0 30.187 17.590 2.029 -J8U H19 H H 0 34.031 18.666 4.420 -J8U H20 H H 0 24.818 8.454 -0.794 -J8U H21 H H 0 24.890 8.970 -2.301 -J8U H22 H H 0 25.195 9.973 -1.101 +J8U C10 C1 C CH3 0 30.350 8.055 1.405 +J8U C13 C2 C CR6 0 31.771 16.869 3.099 +J8U C17 C3 C CR16 0 31.467 19.096 2.162 +J8U C20 C4 C CR16 0 32.622 17.451 4.052 +J8U C21 C5 C CSP 0 32.579 21.048 3.135 +J8U C24 C6 C CH3 0 25.832 7.189 -1.241 +J8U C01 C7 C CR16 0 29.361 11.645 0.489 +J8U C02 C8 C CR6 0 30.005 10.525 1.079 +J8U C03 C9 C CR16 0 30.965 10.861 2.070 +J8U C04 C10 C CR16 0 31.236 12.165 2.426 +J8U C05 C11 C CR6 0 30.580 13.252 1.851 +J8U C06 C12 C CR16 0 29.651 12.942 0.859 +J8U C08 C13 C CH2 0 28.800 8.798 -0.368 +J8U C09 C14 C CH2 0 27.348 8.684 0.083 +J8U C11 C15 C C1 0 30.809 14.684 2.146 +J8U C12 C16 C C 0 31.502 15.367 3.097 +J8U C14 C17 C CSP 0 32.047 14.656 4.233 +J8U C16 C18 C CR16 0 31.213 17.741 2.151 +J8U C18 C19 C CR6 0 32.307 19.634 3.122 +J8U C19 C20 C CR16 0 32.885 18.806 4.069 +J8U C25 C21 C CH3 0 25.373 9.607 -1.150 +J8U N07 N1 N NH0 0 29.731 9.192 0.712 +J8U N15 N2 N NSP 0 32.481 14.100 5.134 +J8U N22 N3 N NSP 0 32.794 22.171 3.145 +J8U N23 N4 N N30 0 26.392 8.544 -1.082 +J8U H1 H1 H H 0 29.973 7.208 1.104 +J8U H2 H2 H H 0 30.192 8.126 2.363 +J8U H3 H3 H H 0 31.308 8.049 1.235 +J8U H4 H4 H H 0 31.070 19.652 1.513 +J8U H5 H5 H H 0 33.026 16.909 4.704 +J8U H6 H6 H H 0 26.555 6.534 -1.259 +J8U H7 H7 H H 0 25.333 7.132 -2.079 +J8U H8 H8 H H 0 25.234 6.987 -0.495 +J8U H9 H9 H H 0 28.712 11.509 -0.173 +J8U H10 H10 H H 0 31.437 10.177 2.507 +J8U H11 H11 H H 0 31.881 12.319 3.089 +J8U H12 H12 H H 0 29.184 13.643 0.437 +J8U H13 H13 H H 0 28.851 9.451 -1.092 +J8U H14 H14 H H 0 29.074 7.936 -0.745 +J8U H15 H15 H H 0 27.262 7.908 0.679 +J8U H16 H16 H H 0 27.120 9.483 0.608 +J8U H17 H17 H H 0 30.365 15.247 1.543 +J8U H18 H18 H H 0 30.637 17.403 1.492 +J8U H19 H19 H H 0 33.459 19.164 4.727 +J8U H20 H20 H H 0 24.871 9.534 -1.984 +J8U H21 H21 H H 0 25.806 10.482 -1.120 +J8U H22 H22 H H 0 24.758 9.528 -0.394 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J8U C10 C(NC[6a]C)(H)3 +J8U C13 C[6a](C[6a]C[6a]H)2(CCC){1|C<3>,2|H<1>} +J8U C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +J8U C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +J8U C21 C(C[6a]C[6a]2)(N) +J8U C24 C(NCC)(H)3 +J8U C01 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +J8U C02 C[6a](C[6a]C[6a]H)2(NCC){1|C<3>,2|H<1>} +J8U C03 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +J8U C04 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +J8U C05 C[6a](C[6a]C[6a]H)2(CCH){1|C<3>,2|H<1>} +J8U C06 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +J8U C08 C(NC[6a]C)(CHHN)(H)2 +J8U C09 C(CHHN)(NCC)(H)2 +J8U C11 C(C[6a]C[6a]2)(CC[6a]C)(H) +J8U C12 C(C[6a]C[6a]2)(CC[6a]H)(CN) +J8U C14 C(CC[6a]C)(N) +J8U C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +J8U C18 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +J8U C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +J8U C25 C(NCC)(H)3 +J8U N07 N(C[6a]C[6a]2)(CCHH)(CH3) +J8U N15 N(CC) +J8U N22 N(CC[6a]) +J8U N23 N(CCHH)(CH3)2 +J8U H1 H(CHHN) +J8U H2 H(CHHN) +J8U H3 H(CHHN) +J8U H4 H(C[6a]C[6a]2) +J8U H5 H(C[6a]C[6a]2) +J8U H6 H(CHHN) +J8U H7 H(CHHN) +J8U H8 H(CHHN) +J8U H9 H(C[6a]C[6a]2) +J8U H10 H(C[6a]C[6a]2) +J8U H11 H(C[6a]C[6a]2) +J8U H12 H(C[6a]C[6a]2) +J8U H13 H(CCHN) +J8U H14 H(CCHN) +J8U H15 H(CCHN) +J8U H16 H(CCHN) +J8U H17 H(CC[6a]C) +J8U H18 H(C[6a]C[6a]2) +J8U H19 H(C[6a]C[6a]2) +J8U H20 H(CHHN) +J8U H21 H(CHHN) +J8U H22 H(CHHN) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -J8U C25 N23 SINGLE n 1.466 0.0117 1.466 0.0117 -J8U C24 N23 SINGLE n 1.466 0.0117 1.466 0.0117 -J8U C09 N23 SINGLE n 1.461 0.0111 1.461 0.0111 -J8U C08 C09 SINGLE n 1.503 0.0200 1.503 0.0200 -J8U C08 N07 SINGLE n 1.457 0.0133 1.457 0.0133 +J8U C25 N23 SINGLE n 1.458 0.0123 1.458 0.0123 +J8U C24 N23 SINGLE n 1.458 0.0123 1.458 0.0123 +J8U C09 N23 SINGLE n 1.467 0.0200 1.467 0.0200 +J8U C08 C09 SINGLE n 1.521 0.0114 1.521 0.0114 +J8U C08 N07 SINGLE n 1.463 0.0100 1.463 0.0100 J8U C01 C06 DOUBLE y 1.379 0.0100 1.379 0.0100 -J8U C01 C02 SINGLE y 1.409 0.0111 1.409 0.0111 -J8U C02 N07 SINGLE n 1.368 0.0142 1.368 0.0142 -J8U C10 N07 SINGLE n 1.461 0.0146 1.461 0.0146 -J8U C05 C06 SINGLE y 1.396 0.0100 1.396 0.0100 -J8U C02 C03 DOUBLE y 1.409 0.0111 1.409 0.0111 -J8U C05 C11 SINGLE n 1.467 0.0100 1.467 0.0100 -J8U C04 C05 DOUBLE y 1.396 0.0100 1.396 0.0100 +J8U C01 C02 SINGLE y 1.405 0.0126 1.405 0.0126 +J8U C02 N07 SINGLE n 1.384 0.0100 1.384 0.0100 +J8U C10 N07 SINGLE n 1.454 0.0100 1.454 0.0100 +J8U C05 C06 SINGLE y 1.394 0.0103 1.394 0.0103 +J8U C02 C03 DOUBLE y 1.405 0.0126 1.405 0.0126 +J8U C05 C11 SINGLE n 1.465 0.0126 1.465 0.0126 +J8U C04 C05 DOUBLE y 1.394 0.0103 1.394 0.0103 J8U C03 C04 SINGLE y 1.379 0.0100 1.379 0.0100 -J8U C11 C12 DOUBLE n 1.348 0.0100 1.348 0.0100 -J8U C17 C16 DOUBLE y 1.383 0.0120 1.383 0.0120 -J8U C13 C16 SINGLE y 1.393 0.0100 1.393 0.0100 -J8U C17 C18 SINGLE y 1.386 0.0109 1.386 0.0109 -J8U C13 C12 SINGLE n 1.482 0.0100 1.482 0.0100 -J8U C12 C14 SINGLE n 1.438 0.0100 1.438 0.0100 -J8U C13 C20 DOUBLE y 1.393 0.0100 1.393 0.0100 -J8U C21 C18 SINGLE n 1.441 0.0112 1.441 0.0112 -J8U C18 C19 DOUBLE y 1.386 0.0109 1.386 0.0109 -J8U C14 N15 TRIPLE n 1.149 0.0200 1.149 0.0200 -J8U C21 N22 TRIPLE n 1.149 0.0200 1.149 0.0200 +J8U C11 C12 DOUBLE n 1.349 0.0100 1.349 0.0100 +J8U C17 C16 DOUBLE y 1.378 0.0100 1.378 0.0100 +J8U C13 C16 SINGLE y 1.396 0.0100 1.396 0.0100 +J8U C17 C18 SINGLE y 1.388 0.0115 1.388 0.0115 +J8U C13 C12 SINGLE n 1.487 0.0150 1.487 0.0150 +J8U C12 C14 SINGLE n 1.442 0.0144 1.442 0.0144 +J8U C13 C20 DOUBLE y 1.396 0.0100 1.396 0.0100 +J8U C21 C18 SINGLE n 1.440 0.0107 1.440 0.0107 +J8U C18 C19 DOUBLE y 1.388 0.0115 1.388 0.0115 +J8U C14 N15 TRIPLE n 1.144 0.0100 1.144 0.0100 +J8U C21 N22 TRIPLE n 1.143 0.0104 1.143 0.0104 J8U C20 C19 SINGLE y 1.381 0.0100 1.381 0.0100 -J8U C10 H1 SINGLE n 1.089 0.0100 0.971 0.0181 -J8U C10 H2 SINGLE n 1.089 0.0100 0.971 0.0181 -J8U C10 H3 SINGLE n 1.089 0.0100 0.971 0.0181 -J8U C17 H4 SINGLE n 1.082 0.0130 0.941 0.0168 -J8U C20 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -J8U C24 H6 SINGLE n 1.089 0.0100 0.977 0.0113 -J8U C24 H7 SINGLE n 1.089 0.0100 0.977 0.0113 -J8U C24 H8 SINGLE n 1.089 0.0100 0.977 0.0113 -J8U C01 H9 SINGLE n 1.082 0.0130 0.942 0.0198 -J8U C03 H10 SINGLE n 1.082 0.0130 0.942 0.0198 -J8U C04 H11 SINGLE n 1.082 0.0130 0.941 0.0168 -J8U C06 H12 SINGLE n 1.082 0.0130 0.941 0.0168 -J8U C08 H13 SINGLE n 1.089 0.0100 0.982 0.0119 -J8U C08 H14 SINGLE n 1.089 0.0100 0.982 0.0119 -J8U C09 H15 SINGLE n 1.089 0.0100 0.980 0.0143 -J8U C09 H16 SINGLE n 1.089 0.0100 0.980 0.0143 -J8U C11 H17 SINGLE n 1.082 0.0130 0.949 0.0200 -J8U C16 H18 SINGLE n 1.082 0.0130 0.941 0.0168 -J8U C19 H19 SINGLE n 1.082 0.0130 0.941 0.0168 -J8U C25 H20 SINGLE n 1.089 0.0100 0.977 0.0113 -J8U C25 H21 SINGLE n 1.089 0.0100 0.977 0.0113 -J8U C25 H22 SINGLE n 1.089 0.0100 0.977 0.0113 +J8U C10 H1 SINGLE n 1.092 0.0100 0.973 0.0189 +J8U C10 H2 SINGLE n 1.092 0.0100 0.973 0.0189 +J8U C10 H3 SINGLE n 1.092 0.0100 0.973 0.0189 +J8U C17 H4 SINGLE n 1.085 0.0150 0.943 0.0163 +J8U C20 H5 SINGLE n 1.085 0.0150 0.942 0.0169 +J8U C24 H6 SINGLE n 1.092 0.0100 0.974 0.0200 +J8U C24 H7 SINGLE n 1.092 0.0100 0.974 0.0200 +J8U C24 H8 SINGLE n 1.092 0.0100 0.974 0.0200 +J8U C01 H9 SINGLE n 1.085 0.0150 0.942 0.0189 +J8U C03 H10 SINGLE n 1.085 0.0150 0.942 0.0189 +J8U C04 H11 SINGLE n 1.085 0.0150 0.942 0.0169 +J8U C06 H12 SINGLE n 1.085 0.0150 0.942 0.0169 +J8U C08 H13 SINGLE n 1.092 0.0100 0.978 0.0140 +J8U C08 H14 SINGLE n 1.092 0.0100 0.978 0.0140 +J8U C09 H15 SINGLE n 1.092 0.0100 0.981 0.0155 +J8U C09 H16 SINGLE n 1.092 0.0100 0.981 0.0155 +J8U C11 H17 SINGLE n 1.085 0.0150 0.943 0.0173 +J8U C16 H18 SINGLE n 1.085 0.0150 0.942 0.0169 +J8U C19 H19 SINGLE n 1.085 0.0150 0.943 0.0163 +J8U C25 H20 SINGLE n 1.092 0.0100 0.974 0.0200 +J8U C25 H21 SINGLE n 1.092 0.0100 0.974 0.0200 +J8U C25 H22 SINGLE n 1.092 0.0100 0.974 0.0200 loop_ _chem_comp_angle.comp_id @@ -133,86 +186,86 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -J8U N07 C10 H1 109.583 1.50 -J8U N07 C10 H2 109.583 1.50 -J8U N07 C10 H3 109.583 1.50 -J8U H1 C10 H2 109.352 1.56 -J8U H1 C10 H3 109.352 1.56 -J8U H2 C10 H3 109.352 1.56 -J8U C16 C13 C12 121.052 1.50 -J8U C16 C13 C20 117.896 1.50 -J8U C12 C13 C20 121.052 1.50 -J8U C16 C17 C18 119.734 1.50 -J8U C16 C17 H4 119.870 1.50 -J8U C18 C17 H4 120.395 1.50 -J8U C13 C20 C19 121.316 1.50 -J8U C13 C20 H5 119.287 1.50 -J8U C19 C20 H5 119.398 1.50 -J8U C18 C21 N22 177.968 1.50 -J8U N23 C24 H6 109.516 1.50 -J8U N23 C24 H7 109.516 1.50 -J8U N23 C24 H8 109.516 1.50 -J8U H6 C24 H7 109.408 1.50 -J8U H6 C24 H8 109.408 1.50 -J8U H7 C24 H8 109.408 1.50 -J8U C06 C01 C02 120.808 1.50 -J8U C06 C01 H9 119.832 1.50 -J8U C02 C01 H9 119.360 1.50 -J8U C01 C02 N07 121.228 1.50 -J8U C01 C02 C03 117.545 1.50 -J8U N07 C02 C03 121.228 1.50 -J8U C02 C03 C04 120.808 1.50 -J8U C02 C03 H10 119.360 1.50 -J8U C04 C03 H10 119.832 1.50 -J8U C05 C04 C03 121.684 1.50 -J8U C05 C04 H11 119.182 1.50 -J8U C03 C04 H11 119.133 1.50 -J8U C06 C05 C11 121.264 3.00 -J8U C06 C05 C04 117.472 1.50 -J8U C11 C05 C04 121.264 3.00 -J8U C01 C06 C05 121.684 1.50 -J8U C01 C06 H12 119.133 1.50 -J8U C05 C06 H12 119.182 1.50 -J8U C09 C08 N07 113.499 1.96 -J8U C09 C08 H13 108.658 1.50 -J8U C09 C08 H14 108.658 1.50 -J8U N07 C08 H13 108.897 1.50 -J8U N07 C08 H14 108.897 1.50 -J8U H13 C08 H14 107.732 1.50 -J8U N23 C09 C08 112.547 2.56 -J8U N23 C09 H15 109.093 1.50 -J8U N23 C09 H16 109.093 1.50 -J8U C08 C09 H15 108.890 1.50 -J8U C08 C09 H16 108.890 1.50 -J8U H15 C09 H16 107.844 1.50 -J8U C05 C11 C12 131.277 1.50 -J8U C05 C11 H17 114.300 1.50 -J8U C12 C11 H17 114.423 1.50 -J8U C11 C12 C13 124.160 1.80 -J8U C11 C12 C14 120.631 1.50 -J8U C13 C12 C14 115.209 1.50 +J8U N07 C10 H1 109.649 1.50 +J8U N07 C10 H2 109.649 1.50 +J8U N07 C10 H3 109.649 1.50 +J8U H1 C10 H2 109.349 2.63 +J8U H1 C10 H3 109.349 2.63 +J8U H2 C10 H3 109.349 2.63 +J8U C16 C13 C12 121.041 1.58 +J8U C16 C13 C20 117.918 1.50 +J8U C12 C13 C20 121.041 1.58 +J8U C16 C17 C18 119.742 1.50 +J8U C16 C17 H4 119.890 1.50 +J8U C18 C17 H4 120.367 1.50 +J8U C13 C20 C19 121.266 1.50 +J8U C13 C20 H5 119.261 1.50 +J8U C19 C20 H5 119.474 1.50 +J8U C18 C21 N22 180.000 3.00 +J8U N23 C24 H6 109.518 1.50 +J8U N23 C24 H7 109.518 1.50 +J8U N23 C24 H8 109.518 1.50 +J8U H6 C24 H7 109.430 1.62 +J8U H6 C24 H8 109.430 1.62 +J8U H7 C24 H8 109.430 1.62 +J8U C06 C01 C02 120.822 1.50 +J8U C06 C01 H9 119.834 1.50 +J8U C02 C01 H9 119.344 1.50 +J8U C01 C02 N07 121.264 1.50 +J8U C01 C02 C03 117.471 2.01 +J8U N07 C02 C03 121.264 1.50 +J8U C02 C03 C04 120.822 1.50 +J8U C02 C03 H10 119.344 1.50 +J8U C04 C03 H10 119.834 1.50 +J8U C05 C04 C03 121.703 1.50 +J8U C05 C04 H11 119.168 1.50 +J8U C03 C04 H11 119.129 1.50 +J8U C06 C05 C11 121.260 3.00 +J8U C06 C05 C04 117.480 1.50 +J8U C11 C05 C04 121.260 3.00 +J8U C01 C06 C05 121.703 1.50 +J8U C01 C06 H12 119.129 1.50 +J8U C05 C06 H12 119.168 1.50 +J8U C09 C08 N07 113.320 3.00 +J8U C09 C08 H13 108.980 1.50 +J8U C09 C08 H14 108.980 1.50 +J8U N07 C08 H13 108.965 1.50 +J8U N07 C08 H14 108.965 1.50 +J8U H13 C08 H14 108.199 1.50 +J8U N23 C09 C08 112.329 2.73 +J8U N23 C09 H15 109.013 1.50 +J8U N23 C09 H16 109.013 1.50 +J8U C08 C09 H15 109.163 1.50 +J8U C08 C09 H16 109.163 1.50 +J8U H15 C09 H16 107.919 1.50 +J8U C05 C11 C12 131.253 2.00 +J8U C05 C11 H17 114.396 1.50 +J8U C12 C11 H17 114.351 1.50 +J8U C11 C12 C13 124.110 1.60 +J8U C11 C12 C14 120.788 1.80 +J8U C13 C12 C14 115.102 1.50 J8U C12 C14 N15 180.000 3.00 -J8U C17 C16 C13 121.316 1.50 -J8U C17 C16 H18 119.398 1.50 -J8U C13 C16 H18 119.287 1.50 -J8U C17 C18 C21 119.998 1.50 -J8U C17 C18 C19 120.004 1.50 -J8U C21 C18 C19 119.998 1.50 -J8U C18 C19 C20 119.734 1.50 -J8U C18 C19 H19 120.395 1.50 -J8U C20 C19 H19 119.870 1.50 -J8U N23 C25 H20 109.516 1.50 -J8U N23 C25 H21 109.516 1.50 -J8U N23 C25 H22 109.516 1.50 -J8U H20 C25 H21 109.408 1.50 -J8U H20 C25 H22 109.408 1.50 -J8U H21 C25 H22 109.408 1.50 -J8U C08 N07 C02 121.816 1.50 -J8U C08 N07 C10 117.258 1.50 -J8U C02 N07 C10 120.926 1.50 -J8U C25 N23 C24 109.730 1.50 -J8U C25 N23 C09 110.776 1.50 -J8U C24 N23 C09 110.776 1.50 +J8U C17 C16 C13 121.266 1.50 +J8U C17 C16 H18 119.474 1.50 +J8U C13 C16 H18 119.261 1.50 +J8U C17 C18 C21 119.967 1.50 +J8U C17 C18 C19 120.066 1.50 +J8U C21 C18 C19 119.967 1.50 +J8U C18 C19 C20 119.742 1.50 +J8U C18 C19 H19 120.367 1.50 +J8U C20 C19 H19 119.890 1.50 +J8U N23 C25 H20 109.518 1.50 +J8U N23 C25 H21 109.518 1.50 +J8U N23 C25 H22 109.518 1.50 +J8U H20 C25 H21 109.430 1.62 +J8U H20 C25 H22 109.430 1.62 +J8U H21 C25 H22 109.430 1.62 +J8U C08 N07 C02 122.210 1.71 +J8U C08 N07 C10 117.042 3.00 +J8U C02 N07 C10 120.748 2.10 +J8U C25 N23 C24 109.297 3.00 +J8U C25 N23 C09 110.365 3.00 +J8U C24 N23 C09 110.365 3.00 loop_ _chem_comp_tor.comp_id @@ -224,30 +277,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -J8U sp2_sp3_7 C08 N07 C10 H1 0.000 10.0 6 -J8U const_sp2_sp2_7 C11 C05 C06 C01 180.000 5.0 2 -J8U sp2_sp2_5 C06 C05 C11 C12 180.000 5.0 2 -J8U sp3_sp3_19 N07 C08 C09 N23 180.000 10.0 3 -J8U sp2_sp3_5 C10 N07 C08 C09 -60.000 10.0 6 -J8U sp3_sp3_14 C08 C09 N23 C25 -60.000 10.0 3 -J8U sp2_sp2_10 C05 C11 C12 C14 0.000 5.0 2 -J8U other_tor_1 N15 C14 C12 C11 90.000 10.0 1 -J8U const_35 C21 C18 C19 C20 180.000 10.0 2 -J8U sp2_sp2_13 C11 C12 C13 C16 180.000 5.0 2 -J8U const_23 C12 C13 C16 C17 180.000 10.0 2 -J8U const_47 C12 C13 C20 C19 180.000 10.0 2 -J8U sp3_sp3_2 H20 C25 N23 C24 -60.000 10.0 3 -J8U const_25 C13 C16 C17 C18 0.000 10.0 2 -J8U const_30 C16 C17 C18 C21 180.000 10.0 2 -J8U const_37 C18 C19 C20 C13 0.000 10.0 2 -J8U other_tor_3 N22 C21 C18 C17 90.000 10.0 1 -J8U sp3_sp3_7 H6 C24 N23 C25 180.000 10.0 3 -J8U const_sp2_sp2_1 C02 C01 C06 C05 0.000 5.0 2 -J8U const_42 C06 C01 C02 N07 180.000 10.0 2 -J8U sp2_sp2_1 C01 C02 N07 C08 180.000 5.0 2 -J8U const_19 N07 C02 C03 C04 180.000 10.0 2 -J8U const_13 C02 C03 C04 C05 0.000 10.0 2 -J8U const_10 C03 C04 C05 C11 180.000 10.0 2 +J8U sp2_sp3_1 C08 N07 C10 H1 0.000 20.0 6 +J8U const_0 C11 C05 C06 C01 180.000 0.0 1 +J8U sp2_sp2_1 C06 C05 C11 C12 180.000 5.0 2 +J8U sp3_sp3_1 N07 C08 C09 N23 180.000 10.0 3 +J8U sp2_sp3_2 C10 N07 C08 C09 -60.000 20.0 6 +J8U sp3_sp3_2 C08 C09 N23 C25 -60.000 10.0 3 +J8U sp2_sp2_2 C05 C11 C12 C14 0.000 5.0 2 +J8U const_1 C21 C18 C19 C20 180.000 0.0 1 +J8U sp2_sp2_3 C11 C12 C13 C16 180.000 5.0 2 +J8U const_2 C12 C13 C16 C17 180.000 0.0 1 +J8U const_3 C12 C13 C20 C19 180.000 0.0 1 +J8U sp3_sp3_3 H20 C25 N23 C24 -60.000 10.0 3 +J8U const_4 C13 C16 C17 C18 0.000 0.0 1 +J8U const_5 C16 C17 C18 C21 180.000 0.0 1 +J8U const_6 C18 C19 C20 C13 0.000 0.0 1 +J8U sp3_sp3_4 H6 C24 N23 C25 180.000 10.0 3 +J8U const_7 C02 C01 C06 C05 0.000 0.0 1 +J8U const_8 C06 C01 C02 N07 180.000 0.0 1 +J8U sp2_sp2_4 C01 C02 N07 C08 180.000 5.0 2 +J8U const_9 N07 C02 C03 C04 180.000 0.0 1 +J8U const_10 C02 C03 C04 C05 0.000 0.0 1 +J8U const_11 C03 C04 C05 C11 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -274,7 +325,7 @@ J8U plan-1 C11 0.020 J8U plan-1 H10 0.020 J8U plan-1 H11 0.020 J8U plan-1 H12 0.020 -J8U plan-1 H9 0.020 +J8U plan-1 H9 0.020 J8U plan-1 N07 0.020 J8U plan-2 C12 0.020 J8U plan-2 C13 0.020 @@ -286,8 +337,8 @@ J8U plan-2 C20 0.020 J8U plan-2 C21 0.020 J8U plan-2 H18 0.020 J8U plan-2 H19 0.020 -J8U plan-2 H4 0.020 -J8U plan-2 H5 0.020 +J8U plan-2 H4 0.020 +J8U plan-2 H5 0.020 J8U plan-3 C05 0.020 J8U plan-3 C11 0.020 J8U plan-3 C12 0.020 @@ -301,25 +352,43 @@ J8U plan-5 C08 0.020 J8U plan-5 C10 0.020 J8U plan-5 N07 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +J8U ring-1 C01 YES +J8U ring-1 C02 YES +J8U ring-1 C03 YES +J8U ring-1 C04 YES +J8U ring-1 C05 YES +J8U ring-1 C06 YES +J8U ring-2 C13 YES +J8U ring-2 C17 YES +J8U ring-2 C20 YES +J8U ring-2 C16 YES +J8U ring-2 C18 YES +J8U ring-2 C19 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -J8U InChI InChI 1.03 InChI=1S/C21H22N4/c1-24(2)12-13-25(3)21-10-6-17(7-11-21)14-20(16-23)19-8-4-18(15-22)5-9-19/h4-11,14H,12-13H2,1-3H3/b20-14+ -J8U InChIKey InChI 1.03 BCLYGBLOTWSFBR-XSFVSMFZSA-N -J8U SMILES_CANONICAL CACTVS 3.385 CN(C)CCN(C)c1ccc(cc1)\C=C(C#N)\c2ccc(cc2)C#N -J8U SMILES CACTVS 3.385 CN(C)CCN(C)c1ccc(cc1)C=C(C#N)c2ccc(cc2)C#N -J8U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CN(C)CCN(C)c1ccc(cc1)/C=C(\C#N)/c2ccc(cc2)C#N -J8U SMILES "OpenEye OEToolkits" 2.0.7 CN(C)CCN(C)c1ccc(cc1)C=C(C#N)c2ccc(cc2)C#N +J8U InChI InChI 1.03 "InChI=1S/C21H22N4/c1-24(2)12-13-25(3)21-10-6-17(7-11-21)14-20(16-23)19-8-4-18(15-22)5-9-19/h4-11,14H,12-13H2,1-3H3/b20-14+" +J8U InChIKey InChI 1.03 BCLYGBLOTWSFBR-XSFVSMFZSA-N +J8U SMILES_CANONICAL CACTVS 3.385 "CN(C)CCN(C)c1ccc(cc1)\C=C(C#N)\c2ccc(cc2)C#N" +J8U SMILES CACTVS 3.385 "CN(C)CCN(C)c1ccc(cc1)C=C(C#N)c2ccc(cc2)C#N" +J8U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)CCN(C)c1ccc(cc1)/C=C(\C#N)/c2ccc(cc2)C#N" +J8U SMILES "OpenEye OEToolkits" 2.0.7 "CN(C)CCN(C)c1ccc(cc1)C=C(C#N)c2ccc(cc2)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -J8U acedrg 243 "dictionary generator" -J8U acedrg_database 11 "data source" -J8U rdkit 2017.03.2 "Chemoinformatics tool" -J8U refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J8U acedrg 326 "dictionary generator" +J8U acedrg_database 12 "data source" +J8U rdkit 2023.03.3 "Chemoinformatics tool" +J8U servalcat 0.4.120 'optimization tool' diff --git a/j/J93.cif b/j/J93.cif index e968856f5..76e722555 100644 --- a/j/J93.cif +++ b/j/J93.cif @@ -7,111 +7,157 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -J93 J93 4-[(~{Z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]thieno[3,2-b]thiophen-2-yl]ethenyl]benzenecarbonitrile NON-POLYMER 40 25 . +J93 J93 "4-[(~{Z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]thieno[3,2-b]thiophen-2-yl]ethenyl]benzenecarbonitrile" NON-POLYMER 40 25 . data_comp_J93 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -J93 C10 C CSP 0 30.890 14.029 4.507 -J93 C13 C CR55 0 30.773 10.954 0.807 -J93 C17 C CR5 0 30.476 8.428 0.609 -J93 C20 C CH2 0 30.565 5.941 0.894 -J93 C21 C CH3 0 29.157 6.945 -0.931 -J93 C22 C CH2 0 29.846 5.683 2.199 -J93 C01 C CR16 0 30.942 17.043 3.481 -J93 C02 C CR6 0 31.955 16.108 3.702 -J93 C03 C CR16 0 33.202 16.582 4.113 -J93 C04 C CR16 0 33.436 17.937 4.297 -J93 C05 C CR6 0 32.412 18.850 4.070 -J93 C06 C CR16 0 31.161 18.402 3.661 -J93 C07 C CSP 0 32.647 20.259 4.258 -J93 C08 C C 0 31.712 14.657 3.509 -J93 C09 C C1 0 32.237 13.967 2.463 -J93 C11 C CR5 0 31.774 12.677 1.965 -J93 C12 C CR15 0 30.942 12.347 0.920 -J93 C14 C CR55 0 31.475 10.175 1.765 -J93 C18 C CR15 0 31.309 8.782 1.657 -J93 N19 N N 0 30.072 7.133 0.191 -J93 N24 N NSP 0 30.264 13.480 5.305 -J93 N25 N NSP 0 32.739 21.386 4.484 -J93 O23 O OH1 0 28.470 5.433 1.969 -J93 S15 S S2 0 32.287 11.278 2.727 -J93 S16 S S2 0 29.968 9.843 -0.145 -J93 H1 H H 0 30.467 5.156 0.317 -J93 H2 H H 0 31.520 6.053 1.077 -J93 H3 H H 0 29.563 7.293 -1.741 -J93 H4 H H 0 28.328 7.419 -0.756 -J93 H5 H H 0 28.964 6.001 -1.051 -J93 H6 H H 0 29.942 6.458 2.786 -J93 H7 H H 0 30.245 4.912 2.647 -J93 H8 H H 0 30.093 16.746 3.204 -J93 H9 H H 0 33.899 15.968 4.268 -J93 H10 H H 0 34.285 18.234 4.574 -J93 H11 H H 0 30.464 19.014 3.505 -J93 H12 H H 0 32.969 14.353 2.012 -J93 H13 H H 0 30.528 12.973 0.343 -J93 H14 H H 0 31.725 8.167 2.236 -J93 H15 H H 0 28.041 5.569 2.686 +J93 C10 C1 C CSP 0 32.774 13.919 4.532 +J93 C13 C2 C CR55 0 30.348 10.931 0.959 +J93 C17 C3 C CR5 0 30.262 8.382 0.566 +J93 C20 C4 C CH2 0 30.571 5.879 0.669 +J93 C21 C5 C CH3 0 29.090 6.877 -1.073 +J93 C22 C6 C CH2 0 29.868 5.391 1.917 +J93 C01 C7 C CR16 0 31.401 17.107 3.018 +J93 C02 C8 C CR6 0 32.169 16.197 3.761 +J93 C03 C9 C CR16 0 33.065 16.751 4.688 +J93 C04 C10 C CR16 0 33.173 18.111 4.877 +J93 C05 C11 C CR6 0 32.389 18.977 4.134 +J93 C06 C12 C CR16 0 31.499 18.469 3.203 +J93 C07 C13 C CSP 0 32.499 20.400 4.328 +J93 C08 C14 C C 0 32.071 14.719 3.559 +J93 C09 C15 C C1 0 31.386 14.057 2.583 +J93 C11 C16 C CR5 0 31.187 12.677 2.197 +J93 C12 C17 C CR15 0 30.374 12.317 1.147 +J93 C14 C18 C CR55 0 31.126 10.183 1.831 +J93 C18 C19 C CR15 0 31.087 8.764 1.623 +J93 N19 N1 N NH0 0 29.982 7.114 0.075 +J93 N24 N2 N NSP 0 33.336 13.295 5.309 +J93 N25 N3 N NSP 0 32.586 21.529 4.482 +J93 O23 O1 O OH1 0 28.634 4.764 1.603 +J93 S15 S1 S S2 0 31.919 11.251 2.927 +J93 S16 S2 S S2 0 29.570 9.842 -0.120 +J93 H1 H1 H H 0 31.507 6.054 0.891 +J93 H2 H2 H H 0 30.561 5.158 0.006 +J93 H3 H3 H H 0 28.744 7.713 -1.416 +J93 H4 H4 H H 0 28.344 6.316 -0.794 +J93 H5 H5 H H 0 29.585 6.425 -1.781 +J93 H6 H6 H H 0 29.702 6.147 2.515 +J93 H7 H7 H H 0 30.442 4.755 2.387 +J93 H8 H8 H H 0 30.786 16.787 2.386 +J93 H9 H9 H H 0 33.609 16.183 5.203 +J93 H10 H10 H H 0 33.783 18.449 5.513 +J93 H11 H11 H H 0 30.961 19.052 2.693 +J93 H12 H12 H H 0 30.924 14.623 1.994 +J93 H13 H13 H H 0 29.891 12.934 0.623 +J93 H14 H14 H H 0 31.576 8.159 2.155 +J93 H15 H15 H H 0 28.268 4.505 2.321 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J93 C10 C(CC[6a]C)(N) +J93 C13 C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>} +J93 C17 C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(NCC){1|C<3>,1|S<2>} +J93 C20 C(NC[5a]C)(CHHO)(H)2 +J93 C21 C(NC[5a]C)(H)3 +J93 C22 C(CHHN)(OH)(H)2 +J93 C01 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +J93 C02 C[6a](C[6a]C[6a]H)2(CCC){1|C<3>,2|H<1>} +J93 C03 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +J93 C04 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +J93 C05 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +J93 C06 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +J93 C07 C(C[6a]C[6a]2)(N) +J93 C08 C(C[6a]C[6a]2)(CC[5a]H)(CN) +J93 C09 C(C[5a]C[5a]S[5a])(CC[6a]C)(H) +J93 C11 C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH){1|C<3>,1|S<2>} +J93 C12 C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H){2|C<3>} +J93 C14 C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>} +J93 C18 C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]N)(H){2|C<3>} +J93 N19 N(C[5a]C[5a]S[5a])(CCHH)(CH3) +J93 N24 N(CC) +J93 N25 N(CC[6a]) +J93 O23 O(CCHH)(H) +J93 S15 S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>} +J93 S16 S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]N){1|C<3>,1|S<2>,2|H<1>} +J93 H1 H(CCHN) +J93 H2 H(CCHN) +J93 H3 H(CHHN) +J93 H4 H(CHHN) +J93 H5 H(CHHN) +J93 H6 H(CCHO) +J93 H7 H(CCHO) +J93 H8 H(C[6a]C[6a]2) +J93 H9 H(C[6a]C[6a]2) +J93 H10 H(C[6a]C[6a]2) +J93 H11 H(C[6a]C[6a]2) +J93 H12 H(CC[5a]C) +J93 H13 H(C[5a]C[5a,5a]C[5a]) +J93 H14 H(C[5a]C[5a,5a]C[5a]) +J93 H15 H(OC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -J93 C21 N19 SINGLE n 1.453 0.0119 1.453 0.0119 -J93 C17 S16 SINGLE y 1.695 0.0200 1.695 0.0200 -J93 C13 S16 SINGLE y 1.695 0.0200 1.695 0.0200 -J93 C17 N19 SINGLE n 1.399 0.0200 1.399 0.0200 -J93 C20 N19 SINGLE n 1.465 0.0107 1.465 0.0107 -J93 C17 C18 DOUBLE y 1.366 0.0199 1.366 0.0199 -J93 C13 C12 SINGLE y 1.379 0.0200 1.379 0.0200 -J93 C13 C14 DOUBLE y 1.399 0.0200 1.399 0.0200 -J93 C20 C22 SINGLE n 1.512 0.0200 1.512 0.0200 -J93 C11 C12 DOUBLE y 1.366 0.0199 1.366 0.0199 -J93 C14 C18 SINGLE y 1.379 0.0200 1.379 0.0200 -J93 C14 S15 SINGLE y 1.695 0.0200 1.695 0.0200 -J93 C22 O23 SINGLE n 1.417 0.0159 1.417 0.0159 -J93 C09 C11 SINGLE n 1.454 0.0200 1.454 0.0200 -J93 C11 S15 SINGLE y 1.695 0.0200 1.695 0.0200 -J93 C08 C09 DOUBLE n 1.357 0.0100 1.357 0.0100 -J93 C01 C06 DOUBLE y 1.383 0.0120 1.383 0.0120 -J93 C01 C02 SINGLE y 1.393 0.0100 1.393 0.0100 -J93 C05 C06 SINGLE y 1.386 0.0109 1.386 0.0109 -J93 C02 C08 SINGLE n 1.484 0.0100 1.484 0.0100 -J93 C10 C08 SINGLE n 1.437 0.0100 1.437 0.0100 -J93 C02 C03 DOUBLE y 1.393 0.0100 1.393 0.0100 -J93 C10 N24 TRIPLE n 1.149 0.0200 1.149 0.0200 -J93 C05 C07 SINGLE n 1.441 0.0112 1.441 0.0112 -J93 C04 C05 DOUBLE y 1.386 0.0109 1.386 0.0109 -J93 C03 C04 SINGLE y 1.383 0.0120 1.383 0.0120 -J93 C07 N25 TRIPLE n 1.149 0.0200 1.149 0.0200 -J93 C20 H1 SINGLE n 1.089 0.0100 0.979 0.0121 -J93 C20 H2 SINGLE n 1.089 0.0100 0.979 0.0121 -J93 C21 H3 SINGLE n 1.089 0.0100 0.971 0.0181 -J93 C21 H4 SINGLE n 1.089 0.0100 0.971 0.0181 -J93 C21 H5 SINGLE n 1.089 0.0100 0.971 0.0181 -J93 C22 H6 SINGLE n 1.089 0.0100 0.977 0.0146 -J93 C22 H7 SINGLE n 1.089 0.0100 0.977 0.0146 -J93 C01 H8 SINGLE n 1.082 0.0130 0.941 0.0168 -J93 C03 H9 SINGLE n 1.082 0.0130 0.941 0.0168 -J93 C04 H10 SINGLE n 1.082 0.0130 0.941 0.0168 -J93 C06 H11 SINGLE n 1.082 0.0130 0.941 0.0168 -J93 C09 H12 SINGLE n 1.082 0.0130 0.943 0.0200 -J93 C12 H13 SINGLE n 1.082 0.0130 0.947 0.0144 -J93 C18 H14 SINGLE n 1.082 0.0130 0.942 0.0152 -J93 O23 H15 SINGLE n 0.970 0.0120 0.846 0.0200 +J93 C21 N19 SINGLE n 1.453 0.0136 1.453 0.0136 +J93 C17 S16 SINGLE y 1.754 0.0113 1.754 0.0113 +J93 C13 S16 SINGLE y 1.727 0.0100 1.727 0.0100 +J93 C17 N19 SINGLE n 1.342 0.0175 1.342 0.0175 +J93 C20 N19 SINGLE n 1.466 0.0161 1.466 0.0161 +J93 C17 C18 DOUBLE y 1.371 0.0148 1.371 0.0148 +J93 C13 C12 SINGLE y 1.385 0.0197 1.385 0.0197 +J93 C13 C14 DOUBLE y 1.389 0.0152 1.389 0.0152 +J93 C20 C22 SINGLE n 1.509 0.0150 1.509 0.0150 +J93 C11 C12 DOUBLE y 1.369 0.0130 1.369 0.0130 +J93 C14 C18 SINGLE y 1.405 0.0200 1.405 0.0200 +J93 C14 S15 SINGLE y 1.728 0.0100 1.728 0.0100 +J93 C22 O23 SINGLE n 1.419 0.0168 1.419 0.0168 +J93 C09 C11 SINGLE n 1.439 0.0127 1.439 0.0127 +J93 C11 S15 SINGLE y 1.760 0.0100 1.760 0.0100 +J93 C08 C09 DOUBLE n 1.343 0.0145 1.343 0.0145 +J93 C01 C06 DOUBLE y 1.378 0.0100 1.378 0.0100 +J93 C01 C02 SINGLE y 1.396 0.0100 1.396 0.0100 +J93 C05 C06 SINGLE y 1.388 0.0115 1.388 0.0115 +J93 C02 C08 SINGLE n 1.478 0.0100 1.478 0.0100 +J93 C10 C08 SINGLE n 1.438 0.0130 1.438 0.0130 +J93 C02 C03 DOUBLE y 1.396 0.0100 1.396 0.0100 +J93 C10 N24 TRIPLE n 1.144 0.0100 1.144 0.0100 +J93 C05 C07 SINGLE n 1.440 0.0107 1.440 0.0107 +J93 C04 C05 DOUBLE y 1.388 0.0115 1.388 0.0115 +J93 C03 C04 SINGLE y 1.378 0.0100 1.378 0.0100 +J93 C07 N25 TRIPLE n 1.143 0.0104 1.143 0.0104 +J93 C20 H1 SINGLE n 1.092 0.0100 0.978 0.0140 +J93 C20 H2 SINGLE n 1.092 0.0100 0.978 0.0140 +J93 C21 H3 SINGLE n 1.092 0.0100 0.973 0.0189 +J93 C21 H4 SINGLE n 1.092 0.0100 0.973 0.0189 +J93 C21 H5 SINGLE n 1.092 0.0100 0.973 0.0189 +J93 C22 H6 SINGLE n 1.092 0.0100 0.978 0.0142 +J93 C22 H7 SINGLE n 1.092 0.0100 0.978 0.0142 +J93 C01 H8 SINGLE n 1.085 0.0150 0.942 0.0169 +J93 C03 H9 SINGLE n 1.085 0.0150 0.942 0.0169 +J93 C04 H10 SINGLE n 1.085 0.0150 0.943 0.0163 +J93 C06 H11 SINGLE n 1.085 0.0150 0.943 0.0163 +J93 C09 H12 SINGLE n 1.085 0.0150 0.940 0.0101 +J93 C12 H13 SINGLE n 1.085 0.0150 0.942 0.0105 +J93 C18 H14 SINGLE n 1.085 0.0150 0.942 0.0105 +J93 O23 H15 SINGLE n 0.972 0.0180 0.846 0.0200 loop_ _chem_comp_angle.comp_id @@ -121,73 +167,73 @@ _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd J93 C08 C10 N24 180.000 3.00 -J93 S16 C13 C12 144.060 3.00 -J93 S16 C13 C14 108.060 3.00 -J93 C12 C13 C14 107.879 2.41 -J93 S16 C17 N19 122.028 3.00 -J93 S16 C17 C18 108.060 3.00 -J93 N19 C17 C18 129.912 2.73 -J93 N19 C20 C22 113.593 2.74 -J93 N19 C20 H1 108.883 1.50 -J93 N19 C20 H2 108.883 1.50 -J93 C22 C20 H1 108.973 1.50 -J93 C22 C20 H2 108.973 1.50 -J93 H1 C20 H2 107.790 1.50 -J93 N19 C21 H3 109.463 1.50 -J93 N19 C21 H4 109.463 1.50 -J93 N19 C21 H5 109.463 1.50 -J93 H3 C21 H4 109.475 1.50 -J93 H3 C21 H5 109.475 1.50 -J93 H4 C21 H5 109.475 1.50 -J93 C20 C22 O23 110.922 3.00 -J93 C20 C22 H6 109.719 1.50 -J93 C20 C22 H7 109.719 1.50 -J93 O23 C22 H6 109.500 1.50 -J93 O23 C22 H7 109.500 1.50 -J93 H6 C22 H7 108.121 1.50 -J93 C06 C01 C02 121.316 1.50 -J93 C06 C01 H8 119.398 1.50 -J93 C02 C01 H8 119.287 1.50 -J93 C01 C02 C08 121.052 1.50 -J93 C01 C02 C03 117.896 1.50 -J93 C08 C02 C03 121.052 1.50 -J93 C02 C03 C04 121.316 1.50 -J93 C02 C03 H9 119.287 1.50 -J93 C04 C03 H9 119.398 1.50 -J93 C05 C04 C03 119.734 1.50 -J93 C05 C04 H10 120.395 1.50 -J93 C03 C04 H10 119.870 1.50 -J93 C06 C05 C07 119.998 1.50 -J93 C06 C05 C04 120.004 1.50 -J93 C07 C05 C04 119.998 1.50 -J93 C01 C06 C05 119.734 1.50 -J93 C01 C06 H11 119.870 1.50 -J93 C05 C06 H11 120.395 1.50 -J93 C05 C07 N25 177.968 1.50 -J93 C09 C08 C02 123.354 3.00 -J93 C09 C08 C10 120.806 3.00 -J93 C02 C08 C10 115.841 1.50 -J93 C11 C09 C08 125.057 3.00 -J93 C11 C09 H12 116.922 1.81 -J93 C08 C09 H12 118.020 1.97 -J93 C12 C11 C09 132.001 3.00 -J93 C12 C11 S15 108.060 3.00 -J93 C09 C11 S15 119.938 3.00 -J93 C13 C12 C11 107.939 2.02 -J93 C13 C12 H13 125.428 1.50 -J93 C11 C12 H13 126.632 1.56 -J93 C13 C14 C18 107.879 2.41 -J93 C13 C14 S15 108.060 3.00 -J93 C18 C14 S15 144.060 3.00 -J93 C17 C18 C14 107.939 2.02 -J93 C17 C18 H14 126.632 1.56 -J93 C14 C18 H14 125.428 1.50 -J93 C21 N19 C17 121.044 2.32 -J93 C21 N19 C20 117.913 1.50 -J93 C17 N19 C20 121.044 2.32 -J93 C22 O23 H15 109.054 3.00 -J93 C14 S15 C11 108.060 3.00 -J93 C17 S16 C13 108.060 3.00 +J93 S16 C13 C12 135.800 3.00 +J93 S16 C13 C14 109.800 1.75 +J93 C12 C13 C14 114.401 1.50 +J93 S16 C17 N19 121.554 1.50 +J93 S16 C17 C18 109.112 1.55 +J93 N19 C17 C18 129.334 3.00 +J93 N19 C20 C22 112.965 3.00 +J93 N19 C20 H1 109.004 1.50 +J93 N19 C20 H2 109.004 1.50 +J93 C22 C20 H1 108.966 1.50 +J93 C22 C20 H2 108.966 1.50 +J93 H1 C20 H2 107.861 1.50 +J93 N19 C21 H3 109.465 1.50 +J93 N19 C21 H4 109.465 1.50 +J93 N19 C21 H5 109.465 1.50 +J93 H3 C21 H4 109.488 1.50 +J93 H3 C21 H5 109.488 1.50 +J93 H4 C21 H5 109.488 1.50 +J93 C20 C22 O23 111.406 3.00 +J93 C20 C22 H6 109.569 1.50 +J93 C20 C22 H7 109.569 1.50 +J93 O23 C22 H6 109.382 1.50 +J93 O23 C22 H7 109.382 1.50 +J93 H6 C22 H7 108.068 1.50 +J93 C06 C01 C02 121.266 1.50 +J93 C06 C01 H8 119.474 1.50 +J93 C02 C01 H8 119.261 1.50 +J93 C01 C02 C08 121.041 1.50 +J93 C01 C02 C03 117.918 1.50 +J93 C08 C02 C03 121.041 1.50 +J93 C02 C03 C04 121.266 1.50 +J93 C02 C03 H9 119.261 1.50 +J93 C04 C03 H9 119.474 1.50 +J93 C05 C04 C03 119.742 1.50 +J93 C05 C04 H10 120.367 1.50 +J93 C03 C04 H10 119.890 1.50 +J93 C06 C05 C07 119.967 1.50 +J93 C06 C05 C04 120.066 1.50 +J93 C07 C05 C04 119.967 1.50 +J93 C01 C06 C05 119.742 1.50 +J93 C01 C06 H11 119.890 1.50 +J93 C05 C06 H11 120.367 1.50 +J93 C05 C07 N25 180.000 3.00 +J93 C09 C08 C02 125.444 2.23 +J93 C09 C08 C10 119.081 1.50 +J93 C02 C08 C10 115.475 1.50 +J93 C11 C09 C08 130.570 2.51 +J93 C11 C09 H12 115.431 3.00 +J93 C08 C09 H12 113.999 1.50 +J93 C12 C11 C09 126.697 3.00 +J93 C12 C11 S15 110.649 1.50 +J93 C09 C11 S15 122.654 2.77 +J93 C13 C12 C11 109.889 1.50 +J93 C13 C12 H13 125.317 1.50 +J93 C11 C12 H13 124.794 1.50 +J93 C13 C14 C18 112.562 1.58 +J93 C13 C14 S15 110.393 1.50 +J93 C18 C14 S15 137.045 3.00 +J93 C17 C18 C14 109.506 1.50 +J93 C17 C18 H14 125.282 3.00 +J93 C14 C18 H14 125.212 2.30 +J93 C21 N19 C17 121.132 1.50 +J93 C21 N19 C20 117.194 3.00 +J93 C17 N19 C20 121.674 3.00 +J93 C22 O23 H15 108.837 3.00 +J93 C14 S15 C11 94.668 1.50 +J93 C17 S16 C13 99.020 1.50 loop_ _chem_comp_tor.comp_id @@ -199,73 +245,99 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -J93 other_tor_1 N24 C10 C08 C09 90.000 10.0 1 -J93 const_sp2_sp2_7 C07 C05 C06 C01 180.000 5.0 2 -J93 other_tor_3 N25 C07 C05 C06 90.000 10.0 1 -J93 sp2_sp2_11 C10 C08 C09 C11 0.000 5.0 2 -J93 sp2_sp2_5 C08 C09 C11 C12 180.000 5.0 2 -J93 const_27 C09 C11 C12 C13 180.000 10.0 2 -J93 const_30 C09 C11 S15 C14 180.000 10.0 2 -J93 const_41 C13 C14 C18 C17 0.000 10.0 2 -J93 const_31 C13 C14 S15 C11 0.000 10.0 2 -J93 const_22 C11 C12 C13 S16 180.000 10.0 2 -J93 const_45 S16 C13 C14 C18 0.000 10.0 2 -J93 const_34 C12 C13 S16 C17 180.000 10.0 2 -J93 const_39 N19 C17 C18 C14 180.000 10.0 2 -J93 sp2_sp2_4 S16 C17 N19 C21 180.000 5.0 2 -J93 const_36 N19 C17 S16 C13 180.000 10.0 2 -J93 sp2_sp3_8 C21 N19 C20 C22 120.000 10.0 6 +J93 const_0 C07 C05 C06 C01 180.000 0.0 1 +J93 sp2_sp2_1 C10 C08 C09 C11 0.000 5.0 2 +J93 sp2_sp2_2 C08 C09 C11 C12 180.000 5.0 2 +J93 const_1 C09 C11 C12 C13 180.000 0.0 1 +J93 const_2 C09 C11 S15 C14 180.000 0.0 1 +J93 const_3 C13 C14 C18 C17 0.000 0.0 1 +J93 const_4 C13 C14 S15 C11 0.000 0.0 1 +J93 const_5 C11 C12 C13 S16 180.000 0.0 1 +J93 const_6 S16 C13 C14 C18 0.000 0.0 1 +J93 const_7 C12 C13 S16 C17 180.000 0.0 1 +J93 const_8 N19 C17 C18 C14 180.000 0.0 1 +J93 sp2_sp2_3 S16 C17 N19 C21 180.000 5.0 2 +J93 const_9 N19 C17 S16 C13 180.000 0.0 1 +J93 sp2_sp3_1 C21 N19 C20 C22 120.000 20.0 6 J93 sp3_sp3_1 N19 C20 C22 O23 180.000 10.0 3 -J93 sp2_sp3_4 C20 N19 C21 H3 180.000 10.0 6 -J93 sp3_sp3_10 C20 C22 O23 H15 180.000 10.0 3 -J93 const_sp2_sp2_1 C02 C01 C06 C05 0.000 5.0 2 -J93 const_50 C06 C01 C02 C08 180.000 10.0 2 -J93 sp2_sp2_13 C01 C02 C08 C09 180.000 5.0 2 -J93 const_19 C08 C02 C03 C04 180.000 10.0 2 -J93 const_13 C02 C03 C04 C05 0.000 10.0 2 -J93 const_10 C03 C04 C05 C07 180.000 10.0 2 +J93 sp2_sp3_2 C20 N19 C21 H3 180.000 20.0 6 +J93 sp3_sp3_2 C20 C22 O23 H15 180.000 10.0 3 +J93 const_10 C02 C01 C06 C05 0.000 0.0 1 +J93 const_11 C06 C01 C02 C08 180.000 0.0 1 +J93 sp2_sp2_4 C01 C02 C08 C09 180.000 5.0 2 +J93 const_12 C08 C02 C03 C04 180.000 0.0 1 +J93 const_13 C02 C03 C04 C05 0.000 0.0 1 +J93 const_14 C03 C04 C05 C07 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -J93 plan-1 C09 0.020 -J93 plan-1 C11 0.020 -J93 plan-1 C12 0.020 -J93 plan-1 C13 0.020 -J93 plan-1 C14 0.020 -J93 plan-1 C17 0.020 -J93 plan-1 C18 0.020 -J93 plan-1 H13 0.020 -J93 plan-1 H14 0.020 -J93 plan-1 N19 0.020 -J93 plan-1 S15 0.020 -J93 plan-1 S16 0.020 -J93 plan-2 C01 0.020 -J93 plan-2 C02 0.020 -J93 plan-2 C03 0.020 -J93 plan-2 C04 0.020 -J93 plan-2 C05 0.020 -J93 plan-2 C06 0.020 -J93 plan-2 C07 0.020 -J93 plan-2 C08 0.020 -J93 plan-2 H10 0.020 -J93 plan-2 H11 0.020 -J93 plan-2 H8 0.020 -J93 plan-2 H9 0.020 -J93 plan-3 C02 0.020 -J93 plan-3 C08 0.020 -J93 plan-3 C09 0.020 -J93 plan-3 C10 0.020 +J93 plan-1 C01 0.020 +J93 plan-1 C02 0.020 +J93 plan-1 C03 0.020 +J93 plan-1 C04 0.020 +J93 plan-1 C05 0.020 +J93 plan-1 C06 0.020 +J93 plan-1 C07 0.020 +J93 plan-1 C08 0.020 +J93 plan-1 H10 0.020 +J93 plan-1 H11 0.020 +J93 plan-1 H8 0.020 +J93 plan-1 H9 0.020 +J93 plan-2 C09 0.020 +J93 plan-2 C11 0.020 +J93 plan-2 C12 0.020 +J93 plan-2 C13 0.020 +J93 plan-2 C14 0.020 +J93 plan-2 C18 0.020 +J93 plan-2 H13 0.020 +J93 plan-2 S15 0.020 +J93 plan-2 S16 0.020 +J93 plan-3 C12 0.020 +J93 plan-3 C13 0.020 +J93 plan-3 C14 0.020 +J93 plan-3 C17 0.020 +J93 plan-3 C18 0.020 +J93 plan-3 H14 0.020 +J93 plan-3 N19 0.020 +J93 plan-3 S15 0.020 +J93 plan-3 S16 0.020 +J93 plan-4 C02 0.020 J93 plan-4 C08 0.020 J93 plan-4 C09 0.020 -J93 plan-4 C11 0.020 -J93 plan-4 H12 0.020 -J93 plan-5 C17 0.020 -J93 plan-5 C20 0.020 -J93 plan-5 C21 0.020 -J93 plan-5 N19 0.020 +J93 plan-4 C10 0.020 +J93 plan-5 C08 0.020 +J93 plan-5 C09 0.020 +J93 plan-5 C11 0.020 +J93 plan-5 H12 0.020 +J93 plan-6 C17 0.020 +J93 plan-6 C20 0.020 +J93 plan-6 C21 0.020 +J93 plan-6 N19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +J93 ring-1 C01 YES +J93 ring-1 C02 YES +J93 ring-1 C03 YES +J93 ring-1 C04 YES +J93 ring-1 C05 YES +J93 ring-1 C06 YES +J93 ring-2 C13 YES +J93 ring-2 C11 YES +J93 ring-2 C12 YES +J93 ring-2 C14 YES +J93 ring-2 S15 YES +J93 ring-3 C13 YES +J93 ring-3 C17 YES +J93 ring-3 C14 YES +J93 ring-3 C18 YES +J93 ring-3 S16 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -273,19 +345,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -J93 InChI InChI 1.03 InChI=1S/C19H15N3OS2/c1-22(6-7-23)19-10-18-17(25-19)9-16(24-18)8-15(12-21)14-4-2-13(11-20)3-5-14/h2-5,8-10,23H,6-7H2,1H3/b15-8+ -J93 InChIKey InChI 1.03 RIGJCKIIBUZTCX-OVCLIPMQSA-N -J93 SMILES_CANONICAL CACTVS 3.385 CN(CCO)c1sc2cc(sc2c1)\C=C(/C#N)c3ccc(cc3)C#N -J93 SMILES CACTVS 3.385 CN(CCO)c1sc2cc(sc2c1)C=C(C#N)c3ccc(cc3)C#N -J93 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CN(CCO)c1cc2c(s1)cc(s2)/C=C(\C#N)/c3ccc(cc3)C#N -J93 SMILES "OpenEye OEToolkits" 2.0.7 CN(CCO)c1cc2c(s1)cc(s2)C=C(C#N)c3ccc(cc3)C#N +J93 InChI InChI 1.03 "InChI=1S/C19H15N3OS2/c1-22(6-7-23)19-10-18-17(25-19)9-16(24-18)8-15(12-21)14-4-2-13(11-20)3-5-14/h2-5,8-10,23H,6-7H2,1H3/b15-8+" +J93 InChIKey InChI 1.03 RIGJCKIIBUZTCX-OVCLIPMQSA-N +J93 SMILES_CANONICAL CACTVS 3.385 "CN(CCO)c1sc2cc(sc2c1)\C=C(/C#N)c3ccc(cc3)C#N" +J93 SMILES CACTVS 3.385 "CN(CCO)c1sc2cc(sc2c1)C=C(C#N)c3ccc(cc3)C#N" +J93 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(CCO)c1cc2c(s1)cc(s2)/C=C(\C#N)/c3ccc(cc3)C#N" +J93 SMILES "OpenEye OEToolkits" 2.0.7 "CN(CCO)c1cc2c(s1)cc(s2)C=C(C#N)c3ccc(cc3)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -J93 acedrg 243 "dictionary generator" -J93 acedrg_database 11 "data source" -J93 rdkit 2017.03.2 "Chemoinformatics tool" -J93 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J93 acedrg 326 "dictionary generator" +J93 acedrg_database 12 "data source" +J93 rdkit 2023.03.3 "Chemoinformatics tool" +J93 servalcat 0.4.120 'optimization tool' diff --git a/j/J9D.cif b/j/J9D.cif index 1e3f2acb1..1343461e2 100644 --- a/j/J9D.cif +++ b/j/J9D.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,109 +7,155 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -J9D J9D 4-({4-amino-6-[4-(2-hydroxyethyl)-1H-imidazol-1-yl]pyrimidin-2-yl}amino)benzonitrile NON-POLYMER 39 24 . -# +J9D J9D "4-({4-amino-6-[4-(2-hydroxyethyl)-1H-imidazol-1-yl]pyrimidin-2-yl}amino)benzonitrile" NON-POLYMER 39 24 . + data_comp_J9D -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -J9D C10 C CR6 0 -8.289 17.386 19.879 -J9D C13 C CR6 0 -8.715 15.060 20.275 -J9D C15 C CR15 0 -9.166 12.658 20.837 -J9D C17 C CR5 0 -7.152 11.908 20.977 -J9D C21 C CR15 0 -7.054 13.228 20.669 -J9D C24 C CR16 0 -14.121 14.505 21.408 -J9D C02 C CSP 0 -16.286 13.561 20.729 -J9D C03 C CR6 0 -15.131 14.377 20.454 -J9D C04 C CR16 0 -15.020 15.043 19.234 -J9D C05 C CR16 0 -13.914 15.827 18.970 -J9D C06 C CR6 0 -12.893 15.958 19.921 -J9D C08 C CR6 0 -10.445 16.539 19.813 -J9D C12 C CR16 0 -7.797 16.102 20.177 -J9D C18 C CH2 0 -6.092 10.877 21.200 -J9D C19 C CH2 0 -5.537 10.354 19.894 -J9D C23 C CR16 0 -13.016 15.289 21.148 -J9D N01 N NSP 0 -17.181 12.873 20.946 -J9D N07 N NH1 0 -11.771 16.769 19.626 -J9D N09 N NRD6 0 -9.611 17.599 19.699 -J9D N11 N NH2 0 -7.488 18.448 19.763 -J9D N14 N NR5 0 -8.338 13.717 20.575 -J9D N16 N NRD5 0 -8.482 11.565 21.078 -J9D N22 N NRD6 0 -10.032 15.276 20.091 -J9D O20 O OH1 0 -6.502 9.571 19.205 -J9D H1 H H 0 -10.103 12.704 20.841 -J9D H2 H H 0 -6.266 13.727 20.541 -J9D H3 H H 0 -14.190 14.059 22.234 -J9D H4 H H 0 -15.696 14.962 18.586 -J9D H5 H H 0 -13.842 16.274 18.145 -J9D H6 H H 0 -6.874 15.963 20.302 -J9D H7 H H 0 -6.472 10.132 21.716 -J9D H8 H H 0 -5.365 11.273 21.729 -J9D H9 H H 0 -4.745 9.804 20.070 -J9D H10 H H 0 -5.267 11.106 19.326 -J9D H11 H H 0 -12.335 15.371 21.792 -J9D H12 H H 0 -11.959 17.542 19.260 -J9D H13 H H 0 -7.609 19.017 19.106 -J9D H14 H H 0 -6.841 18.572 20.342 -J9D H15 H H 0 -6.157 9.274 18.492 +J9D C10 C1 C CR6 0 1.484 1.354 1.036 +J9D C13 C2 C CR6 0 -0.665 0.359 0.812 +J9D C15 C3 C CR15 0 -2.937 -0.679 0.539 +J9D C17 C4 C CR5 0 -4.016 0.306 2.122 +J9D C21 C5 C CR15 0 -2.742 0.788 2.161 +J9D C24 C6 C CR16 0 5.148 -1.625 -2.133 +J9D C02 C7 C CSP 0 6.355 -2.660 -4.003 +J9D C03 C8 C CR6 0 5.126 -2.251 -3.374 +J9D C04 C9 C CR16 0 3.907 -2.478 -4.002 +J9D C05 C10 C CR16 0 2.731 -2.094 -3.396 +J9D C06 C11 C CR6 0 2.741 -1.438 -2.161 +J9D C08 C12 C CR6 0 1.079 -0.272 -0.557 +J9D C12 C13 C CR16 0 0.161 1.263 1.462 +J9D C18 C14 C CH2 0 -5.196 0.629 2.982 +J9D C19 C15 C CH2 0 -5.776 2.005 2.720 +J9D C23 C16 C CR16 0 3.973 -1.236 -1.530 +J9D N01 N1 N NSP 0 7.331 -2.985 -4.501 +J9D N07 N2 N NH1 0 1.494 -1.079 -1.579 +J9D N09 N3 N N20 0 1.941 0.576 0.023 +J9D N11 N4 N NH2 0 2.365 2.201 1.598 +J9D N14 N5 N NH0 0 -2.042 0.161 1.149 +J9D N16 N6 N N20 0 -4.117 -0.614 1.098 +J9D N22 N7 N N20 0 -0.206 -0.402 -0.182 +J9D O20 O1 O OH1 0 -6.492 2.032 1.497 +J9D H1 H1 H H 0 -2.727 -1.232 -0.189 +J9D H2 H2 H H 0 -2.408 1.426 2.764 +J9D H3 H3 H H 0 5.969 -1.465 -1.696 +J9D H4 H4 H H 0 3.878 -2.902 -4.845 +J9D H5 H5 H H 0 1.911 -2.245 -3.836 +J9D H6 H6 H H 0 -0.152 1.805 2.166 +J9D H7 H7 H H 0 -5.889 -0.040 2.831 +J9D H8 H8 H H 0 -4.928 0.571 3.918 +J9D H9 H9 H H 0 -6.376 2.255 3.451 +J9D H10 H10 H H 0 -5.055 2.665 2.686 +J9D H11 H11 H H 0 4.003 -0.813 -0.691 +J9D H12 H12 H H 0 0.807 -1.476 -1.960 +J9D H13 H13 H H 0 3.191 2.231 1.307 +J9D H14 H14 H H 0 2.120 2.726 2.256 +J9D H15 H15 H H 0 -6.798 2.813 1.386 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J9D C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHH){1|N<2>,2|N<3>} +J9D C13 C[6a](C[6a]C[6a]H)(N[5a]C[5a]2)(N[6a]C[6a]){1|C<3>,2|H<1>,2|N<2>,2|N<3>} +J9D C15 C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +J9D C17 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|C<3>,1|H<1>} +J9D C21 C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|N<2>} +J9D C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +J9D C02 C(C[6a]C[6a]2)(N) +J9D C03 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +J9D C04 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +J9D C05 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +J9D C06 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,2|H<1>} +J9D C08 C[6a](N[6a]C[6a])2(NC[6a]H){1|C<3>,2|N<3>} +J9D C12 C[6a](C[6a]N[5a]N[6a])(C[6a]N[6a]N)(H){3|C<3>} +J9D C18 C(C[5a]C[5a]N[5a])(CHHO)(H)2 +J9D C19 C(CC[5a]HH)(OH)(H)2 +J9D C23 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +J9D N01 N(CC[6a]) +J9D N07 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +J9D N09 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<3>,1|H<1>} +J9D N11 N(C[6a]C[6a]N[6a])(H)2 +J9D N14 N[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>} +J9D N16 N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<3>,1|H<1>} +J9D N22 N[6a](C[6a]C[6a]N[5a])(C[6a]N[6a]N){1|H<1>,3|C<3>} +J9D O20 O(CCHH)(H) +J9D H1 H(C[5a]N[5a]2) +J9D H2 H(C[5a]C[5a]N[5a]) +J9D H3 H(C[6a]C[6a]2) +J9D H4 H(C[6a]C[6a]2) +J9D H5 H(C[6a]C[6a]2) +J9D H6 H(C[6a]C[6a]2) +J9D H7 H(CC[5a]CH) +J9D H8 H(CC[5a]CH) +J9D H9 H(CCHO) +J9D H10 H(CCHO) +J9D H11 H(C[6a]C[6a]2) +J9D H12 H(NC[6a]2) +J9D H13 H(NC[6a]H) +J9D H14 H(NC[6a]H) +J9D H15 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -J9D C10 N11 SINGLE n 1.335 0.0166 1.335 0.0166 -J9D C10 N09 DOUBLE y 1.343 0.0133 1.343 0.0133 -J9D C10 C12 SINGLE y 1.405 0.0117 1.405 0.0117 -J9D C08 N09 SINGLE y 1.343 0.0119 1.343 0.0119 -J9D C19 O20 SINGLE n 1.421 0.0200 1.421 0.0200 -J9D C13 C12 DOUBLE y 1.384 0.0160 1.384 0.0160 -J9D C08 N07 SINGLE n 1.352 0.0129 1.352 0.0129 -J9D C08 N22 DOUBLE y 1.347 0.0124 1.347 0.0124 -J9D C06 N07 SINGLE n 1.413 0.0102 1.413 0.0102 -J9D C05 C06 DOUBLE y 1.398 0.0100 1.398 0.0100 -J9D C04 C05 SINGLE y 1.377 0.0100 1.377 0.0100 -J9D C13 N22 SINGLE y 1.332 0.0187 1.332 0.0187 -J9D C13 N14 SINGLE n 1.420 0.0100 1.420 0.0100 -J9D C06 C23 SINGLE y 1.398 0.0100 1.398 0.0100 -J9D C21 N14 SINGLE y 1.374 0.0119 1.374 0.0119 -J9D C17 C21 DOUBLE y 1.361 0.0100 1.361 0.0100 -J9D C03 C04 DOUBLE y 1.392 0.0100 1.392 0.0100 -J9D C15 N14 SINGLE y 1.366 0.0100 1.366 0.0100 -J9D C18 C19 SINGLE n 1.513 0.0133 1.513 0.0133 -J9D C17 C18 SINGLE n 1.495 0.0100 1.495 0.0100 -J9D C17 N16 SINGLE y 1.379 0.0100 1.379 0.0100 -J9D C24 C23 DOUBLE y 1.377 0.0100 1.377 0.0100 -J9D C15 N16 DOUBLE y 1.310 0.0102 1.310 0.0102 -J9D C24 C03 SINGLE y 1.392 0.0100 1.392 0.0100 -J9D C02 C03 SINGLE n 1.441 0.0112 1.441 0.0112 -J9D C02 N01 TRIPLE n 1.149 0.0200 1.149 0.0200 -J9D C15 H1 SINGLE n 1.082 0.0130 0.938 0.0161 -J9D C21 H2 SINGLE n 1.082 0.0130 0.943 0.0200 -J9D C24 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -J9D C04 H4 SINGLE n 1.082 0.0130 0.941 0.0168 -J9D C05 H5 SINGLE n 1.082 0.0130 0.941 0.0138 -J9D C12 H6 SINGLE n 1.082 0.0130 0.943 0.0168 -J9D C18 H7 SINGLE n 1.089 0.0100 0.982 0.0147 -J9D C18 H8 SINGLE n 1.089 0.0100 0.982 0.0147 -J9D C19 H9 SINGLE n 1.089 0.0100 0.980 0.0119 -J9D C19 H10 SINGLE n 1.089 0.0100 0.980 0.0119 -J9D C23 H11 SINGLE n 1.082 0.0130 0.941 0.0138 -J9D N07 H12 SINGLE n 1.016 0.0100 0.874 0.0200 -J9D N11 H13 SINGLE n 1.016 0.0100 0.877 0.0200 -J9D N11 H14 SINGLE n 1.016 0.0100 0.877 0.0200 -J9D O20 H15 SINGLE n 0.970 0.0120 0.846 0.0200 +J9D C10 N11 SINGLE n 1.338 0.0159 1.338 0.0159 +J9D C10 N09 DOUBLE y 1.357 0.0128 1.357 0.0128 +J9D C10 C12 SINGLE y 1.397 0.0156 1.397 0.0156 +J9D C08 N09 SINGLE y 1.338 0.0100 1.338 0.0100 +J9D C19 O20 SINGLE n 1.418 0.0102 1.418 0.0102 +J9D C13 C12 DOUBLE y 1.385 0.0125 1.385 0.0125 +J9D C08 N07 SINGLE n 1.356 0.0124 1.356 0.0124 +J9D C08 N22 DOUBLE y 1.340 0.0111 1.340 0.0111 +J9D C06 N07 SINGLE n 1.414 0.0100 1.414 0.0100 +J9D C05 C06 DOUBLE y 1.394 0.0100 1.394 0.0100 +J9D C04 C05 SINGLE y 1.377 0.0100 1.377 0.0100 +J9D C13 N22 SINGLE y 1.331 0.0100 1.331 0.0100 +J9D C13 N14 SINGLE n 1.422 0.0100 1.422 0.0100 +J9D C06 C23 SINGLE y 1.394 0.0100 1.394 0.0100 +J9D C21 N14 SINGLE y 1.374 0.0138 1.374 0.0138 +J9D C17 C21 DOUBLE y 1.367 0.0176 1.367 0.0176 +J9D C03 C04 DOUBLE y 1.392 0.0100 1.392 0.0100 +J9D C15 N14 SINGLE y 1.366 0.0100 1.366 0.0100 +J9D C18 C19 SINGLE n 1.516 0.0151 1.516 0.0151 +J9D C17 C18 SINGLE n 1.495 0.0100 1.495 0.0100 +J9D C17 N16 SINGLE y 1.382 0.0100 1.382 0.0100 +J9D C24 C23 DOUBLE y 1.377 0.0100 1.377 0.0100 +J9D C15 N16 DOUBLE y 1.307 0.0100 1.307 0.0100 +J9D C24 C03 SINGLE y 1.392 0.0100 1.392 0.0100 +J9D C02 C03 SINGLE n 1.440 0.0107 1.440 0.0107 +J9D C02 N01 TRIPLE n 1.143 0.0104 1.143 0.0104 +J9D C15 H1 SINGLE n 1.085 0.0150 0.938 0.0184 +J9D C21 H2 SINGLE n 1.085 0.0150 0.939 0.0125 +J9D C24 H3 SINGLE n 1.085 0.0150 0.944 0.0152 +J9D C04 H4 SINGLE n 1.085 0.0150 0.944 0.0152 +J9D C05 H5 SINGLE n 1.085 0.0150 0.942 0.0140 +J9D C12 H6 SINGLE n 1.085 0.0150 0.943 0.0186 +J9D C18 H7 SINGLE n 1.092 0.0100 0.975 0.0200 +J9D C18 H8 SINGLE n 1.092 0.0100 0.975 0.0200 +J9D C19 H9 SINGLE n 1.092 0.0100 0.978 0.0105 +J9D C19 H10 SINGLE n 1.092 0.0100 0.978 0.0105 +J9D C23 H11 SINGLE n 1.085 0.0150 0.942 0.0140 +J9D N07 H12 SINGLE n 1.013 0.0120 0.876 0.0200 +J9D N11 H13 SINGLE n 1.013 0.0120 0.875 0.0200 +J9D N11 H14 SINGLE n 1.013 0.0120 0.875 0.0200 +J9D O20 H15 SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -118,71 +163,72 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -J9D N11 C10 N09 116.625 1.50 -J9D N11 C10 C12 122.325 1.50 -J9D N09 C10 C12 121.050 1.50 -J9D C12 C13 N22 122.620 1.50 -J9D C12 C13 N14 121.808 1.50 -J9D N22 C13 N14 115.572 1.50 -J9D N14 C15 N16 110.618 1.50 -J9D N14 C15 H1 124.653 1.50 -J9D N16 C15 H1 124.729 1.50 -J9D C21 C17 C18 130.562 2.41 -J9D C21 C17 N16 109.344 1.50 -J9D C18 C17 N16 120.093 1.50 -J9D N14 C21 C17 107.617 2.30 -J9D N14 C21 H2 124.828 2.53 -J9D C17 C21 H2 127.555 2.40 -J9D C23 C24 C03 120.262 1.50 -J9D C23 C24 H3 119.488 1.50 -J9D C03 C24 H3 120.250 1.50 -J9D C03 C02 N01 177.968 1.50 -J9D C04 C03 C24 120.106 1.50 -J9D C04 C03 C02 119.947 1.50 -J9D C24 C03 C02 119.947 1.50 -J9D C05 C04 C03 120.262 1.50 -J9D C05 C04 H4 119.488 1.50 -J9D C03 C04 H4 120.250 1.50 -J9D C06 C05 C04 120.239 1.50 -J9D C06 C05 H5 119.721 1.50 -J9D C04 C05 H5 120.040 1.50 -J9D N07 C06 C05 120.554 3.00 -J9D N07 C06 C23 120.554 3.00 -J9D C05 C06 C23 118.893 1.50 -J9D N09 C08 N07 118.329 2.95 -J9D N09 C08 N22 123.342 1.50 -J9D N07 C08 N22 118.329 2.95 -J9D C10 C12 C13 119.080 1.50 -J9D C10 C12 H6 120.112 1.50 -J9D C13 C12 H6 120.809 1.50 -J9D C19 C18 C17 110.747 2.16 -J9D C19 C18 H7 109.160 1.50 -J9D C19 C18 H8 109.160 1.50 -J9D C17 C18 H7 108.823 1.50 -J9D C17 C18 H8 108.823 1.50 -J9D H7 C18 H8 107.724 1.50 -J9D O20 C19 C18 111.438 3.00 -J9D O20 C19 H9 109.256 1.50 -J9D O20 C19 H10 109.256 1.50 -J9D C18 C19 H9 109.702 1.50 -J9D C18 C19 H10 109.702 1.50 -J9D H9 C19 H10 108.319 1.50 -J9D C06 C23 C24 120.239 1.50 -J9D C06 C23 H11 119.721 1.50 -J9D C24 C23 H11 120.040 1.50 -J9D C08 N07 C06 129.384 1.99 -J9D C08 N07 H12 114.882 1.54 -J9D C06 N07 H12 115.734 1.50 -J9D C10 N09 C08 116.526 1.50 -J9D C10 N11 H13 119.818 1.59 -J9D C10 N11 H14 119.818 1.59 -J9D H13 N11 H14 120.363 1.85 -J9D C13 N14 C21 126.021 1.50 -J9D C13 N14 C15 127.375 1.50 -J9D C21 N14 C15 106.604 1.50 -J9D C17 N16 C15 105.816 1.50 -J9D C08 N22 C13 117.383 1.50 -J9D C19 O20 H15 108.972 3.00 +J9D N11 C10 N09 116.787 1.50 +J9D N11 C10 C12 122.079 1.50 +J9D N09 C10 C12 121.135 1.50 +J9D C12 C13 N22 122.796 1.50 +J9D C12 C13 N14 122.305 1.50 +J9D N22 C13 N14 114.898 1.50 +J9D N14 C15 N16 110.978 1.50 +J9D N14 C15 H1 124.206 3.00 +J9D N16 C15 H1 124.816 1.50 +J9D C21 C17 C18 130.055 1.50 +J9D C21 C17 N16 109.397 2.50 +J9D C18 C17 N16 120.548 2.02 +J9D N14 C21 C17 106.785 1.50 +J9D N14 C21 H2 125.811 2.65 +J9D C17 C21 H2 127.404 2.89 +J9D C23 C24 C03 120.397 1.50 +J9D C23 C24 H3 119.441 1.50 +J9D C03 C24 H3 120.162 1.50 +J9D C03 C02 N01 180.000 3.00 +J9D C04 C03 C24 119.954 1.50 +J9D C04 C03 C02 120.023 1.50 +J9D C24 C03 C02 120.023 1.50 +J9D C05 C04 C03 120.397 1.50 +J9D C05 C04 H4 119.441 1.50 +J9D C03 C04 H4 120.162 1.50 +J9D C06 C05 C04 120.239 1.50 +J9D C06 C05 H5 119.739 1.50 +J9D C04 C05 H5 120.023 1.50 +J9D N07 C06 C05 120.613 3.00 +J9D N07 C06 C23 120.613 3.00 +J9D C05 C06 C23 118.774 1.50 +J9D N09 C08 N07 118.244 3.00 +J9D N09 C08 N22 123.512 2.05 +J9D N07 C08 N22 118.244 3.00 +J9D C10 C12 C13 118.370 1.50 +J9D C10 C12 H6 120.456 1.50 +J9D C13 C12 H6 121.174 1.50 +J9D C19 C18 C17 113.202 1.79 +J9D C19 C18 H7 108.945 1.50 +J9D C19 C18 H8 108.945 1.50 +J9D C17 C18 H7 108.850 1.50 +J9D C17 C18 H8 108.850 1.50 +J9D H7 C18 H8 107.743 1.50 +J9D O20 C19 C18 111.185 1.50 +J9D O20 C19 H9 109.401 1.50 +J9D O20 C19 H10 109.401 1.50 +J9D C18 C19 H9 109.824 1.50 +J9D C18 C19 H10 109.824 1.50 +J9D H9 C19 H10 108.005 1.50 +J9D C06 C23 C24 120.239 1.50 +J9D C06 C23 H11 119.739 1.50 +J9D C24 C23 H11 120.023 1.50 +J9D C08 N07 C06 129.169 3.00 +J9D C08 N07 H12 114.799 3.00 +J9D C06 N07 H12 116.032 3.00 +J9D C10 N09 C08 116.660 1.50 +J9D C10 N11 H13 119.693 3.00 +J9D C10 N11 H14 119.693 3.00 +J9D H13 N11 H14 120.613 3.00 +J9D C13 N14 C21 125.995 1.50 +J9D C13 N14 C15 127.358 1.50 +J9D C21 N14 C15 106.646 1.50 +J9D C17 N16 C15 106.194 1.50 +J9D C08 N22 C13 117.527 1.50 +J9D C19 O20 H15 108.272 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -193,94 +239,119 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -J9D const_49 N11 C10 C12 C13 180.000 10.0 2 -J9D const_22 N11 C10 N09 C08 180.000 10.0 2 -J9D sp2_sp2_3 N09 C10 N11 H13 0.000 5.0 2 -J9D const_sp2_sp2_7 N07 C06 C23 C24 180.000 5.0 2 -J9D sp2_sp2_9 C05 C06 N07 C08 180.000 5.0 2 -J9D sp2_sp2_5 N09 C08 N07 C06 180.000 5.0 2 -J9D const_24 N07 C08 N09 C10 180.000 10.0 2 -J9D const_26 N07 C08 N22 C13 180.000 10.0 2 -J9D sp3_sp3_4 C17 C18 C19 O20 180.000 10.0 3 -J9D sp3_sp3_1 C18 C19 O20 H15 180.000 10.0 3 -J9D const_29 C10 C12 C13 N22 0.000 10.0 2 -J9D sp2_sp2_13 C12 C13 N14 C21 180.000 5.0 2 -J9D const_27 C12 C13 N22 C08 0.000 10.0 2 -J9D const_34 N16 C15 N14 C13 180.000 10.0 2 -J9D const_51 N14 C15 N16 C17 0.000 10.0 2 -J9D sp2_sp3_2 C21 C17 C18 C19 -90.000 10.0 6 -J9D const_46 C18 C17 N16 C15 180.000 10.0 2 -J9D const_43 C18 C17 C21 N14 180.000 10.0 2 -J9D const_38 C17 C21 N14 C13 180.000 10.0 2 -J9D const_sp2_sp2_1 C06 C23 C24 C03 0.000 5.0 2 -J9D const_55 C02 C03 C24 C23 180.000 10.0 2 -J9D other_tor_1 N01 C02 C03 C04 90.000 10.0 1 -J9D const_19 C02 C03 C04 C05 180.000 10.0 2 -J9D const_13 C03 C04 C05 C06 0.000 10.0 2 -J9D const_10 C04 C05 C06 N07 180.000 10.0 2 +J9D const_0 N11 C10 C12 C13 180.000 0.0 1 +J9D const_1 N11 C10 N09 C08 180.000 0.0 1 +J9D sp2_sp2_1 N09 C10 N11 H13 0.000 5.0 2 +J9D const_2 N07 C06 C23 C24 180.000 0.0 1 +J9D sp2_sp2_2 C05 C06 N07 C08 180.000 5.0 2 +J9D sp2_sp2_3 N09 C08 N07 C06 180.000 5.0 2 +J9D const_3 N07 C08 N09 C10 180.000 0.0 1 +J9D const_4 N07 C08 N22 C13 180.000 0.0 1 +J9D sp3_sp3_1 C17 C18 C19 O20 180.000 10.0 3 +J9D sp3_sp3_2 C18 C19 O20 H15 180.000 10.0 3 +J9D const_5 C10 C12 C13 N22 0.000 0.0 1 +J9D sp2_sp2_4 C12 C13 N14 C21 180.000 5.0 2 +J9D const_6 C12 C13 N22 C08 0.000 0.0 1 +J9D const_7 N16 C15 N14 C13 180.000 0.0 1 +J9D const_8 N14 C15 N16 C17 0.000 0.0 1 +J9D sp2_sp3_1 C21 C17 C18 C19 -90.000 20.0 6 +J9D const_9 C18 C17 N16 C15 180.000 0.0 1 +J9D const_10 C18 C17 C21 N14 180.000 0.0 1 +J9D const_11 C17 C21 N14 C13 180.000 0.0 1 +J9D const_12 C06 C23 C24 C03 0.000 0.0 1 +J9D const_13 C02 C03 C24 C23 180.000 0.0 1 +J9D const_14 C02 C03 C04 C05 180.000 0.0 1 +J9D const_15 C03 C04 C05 C06 0.000 0.0 1 +J9D const_16 C04 C05 C06 N07 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -J9D plan-1 C08 0.020 -J9D plan-1 C10 0.020 -J9D plan-1 C12 0.020 -J9D plan-1 C13 0.020 -J9D plan-1 H6 0.020 -J9D plan-1 N07 0.020 -J9D plan-1 N09 0.020 -J9D plan-1 N11 0.020 -J9D plan-1 N14 0.020 -J9D plan-1 N22 0.020 -J9D plan-2 C02 0.020 -J9D plan-2 C03 0.020 -J9D plan-2 C04 0.020 -J9D plan-2 C05 0.020 -J9D plan-2 C06 0.020 -J9D plan-2 C23 0.020 -J9D plan-2 C24 0.020 -J9D plan-2 H11 0.020 -J9D plan-2 H3 0.020 -J9D plan-2 H4 0.020 -J9D plan-2 H5 0.020 -J9D plan-2 N07 0.020 -J9D plan-3 C13 0.020 -J9D plan-3 C15 0.020 -J9D plan-3 C17 0.020 -J9D plan-3 C18 0.020 -J9D plan-3 C21 0.020 -J9D plan-3 H1 0.020 -J9D plan-3 H2 0.020 -J9D plan-3 N14 0.020 -J9D plan-3 N16 0.020 -J9D plan-4 C06 0.020 -J9D plan-4 C08 0.020 -J9D plan-4 H12 0.020 -J9D plan-4 N07 0.020 -J9D plan-5 C10 0.020 -J9D plan-5 H13 0.020 -J9D plan-5 H14 0.020 -J9D plan-5 N11 0.020 +J9D plan-1 C08 0.020 +J9D plan-1 C10 0.020 +J9D plan-1 C12 0.020 +J9D plan-1 C13 0.020 +J9D plan-1 H6 0.020 +J9D plan-1 N07 0.020 +J9D plan-1 N09 0.020 +J9D plan-1 N11 0.020 +J9D plan-1 N14 0.020 +J9D plan-1 N22 0.020 +J9D plan-2 C02 0.020 +J9D plan-2 C03 0.020 +J9D plan-2 C04 0.020 +J9D plan-2 C05 0.020 +J9D plan-2 C06 0.020 +J9D plan-2 C23 0.020 +J9D plan-2 C24 0.020 +J9D plan-2 H11 0.020 +J9D plan-2 H3 0.020 +J9D plan-2 H4 0.020 +J9D plan-2 H5 0.020 +J9D plan-2 N07 0.020 +J9D plan-3 C13 0.020 +J9D plan-3 C15 0.020 +J9D plan-3 C17 0.020 +J9D plan-3 C18 0.020 +J9D plan-3 C21 0.020 +J9D plan-3 H1 0.020 +J9D plan-3 H2 0.020 +J9D plan-3 N14 0.020 +J9D plan-3 N16 0.020 +J9D plan-4 C06 0.020 +J9D plan-4 C08 0.020 +J9D plan-4 H12 0.020 +J9D plan-4 N07 0.020 +J9D plan-5 C10 0.020 +J9D plan-5 H13 0.020 +J9D plan-5 H14 0.020 +J9D plan-5 N11 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +J9D ring-1 C10 YES +J9D ring-1 C13 YES +J9D ring-1 C08 YES +J9D ring-1 C12 YES +J9D ring-1 N09 YES +J9D ring-1 N22 YES +J9D ring-2 C24 YES +J9D ring-2 C03 YES +J9D ring-2 C04 YES +J9D ring-2 C05 YES +J9D ring-2 C06 YES +J9D ring-2 C23 YES +J9D ring-3 C15 YES +J9D ring-3 C17 YES +J9D ring-3 C21 YES +J9D ring-3 N14 YES +J9D ring-3 N16 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -J9D SMILES ACDLabs 12.01 c3(nc(Nc1ccc(cc1)C#N)nc(n2cnc(CCO)c2)c3)N -J9D InChI InChI 1.03 InChI=1S/C16H15N7O/c17-8-11-1-3-12(4-2-11)20-16-21-14(18)7-15(22-16)23-9-13(5-6-24)19-10-23/h1-4,7,9-10,24H,5-6H2,(H3,18,20,21,22) -J9D InChIKey InChI 1.03 OVFXXQZOTWTSJA-UHFFFAOYSA-N -J9D SMILES_CANONICAL CACTVS 3.385 Nc1cc(nc(Nc2ccc(cc2)C#N)n1)n3cnc(CCO)c3 -J9D SMILES CACTVS 3.385 Nc1cc(nc(Nc2ccc(cc2)C#N)n1)n3cnc(CCO)c3 -J9D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc(ccc1C#N)Nc2nc(cc(n2)n3cc(nc3)CCO)N -J9D SMILES "OpenEye OEToolkits" 2.0.6 c1cc(ccc1C#N)Nc2nc(cc(n2)n3cc(nc3)CCO)N +J9D SMILES ACDLabs 12.01 "c3(nc(Nc1ccc(cc1)C#N)nc(n2cnc(CCO)c2)c3)N" +J9D InChI InChI 1.03 "InChI=1S/C16H15N7O/c17-8-11-1-3-12(4-2-11)20-16-21-14(18)7-15(22-16)23-9-13(5-6-24)19-10-23/h1-4,7,9-10,24H,5-6H2,(H3,18,20,21,22)" +J9D InChIKey InChI 1.03 OVFXXQZOTWTSJA-UHFFFAOYSA-N +J9D SMILES_CANONICAL CACTVS 3.385 "Nc1cc(nc(Nc2ccc(cc2)C#N)n1)n3cnc(CCO)c3" +J9D SMILES CACTVS 3.385 "Nc1cc(nc(Nc2ccc(cc2)C#N)n1)n3cnc(CCO)c3" +J9D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C#N)Nc2nc(cc(n2)n3cc(nc3)CCO)N" +J9D SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C#N)Nc2nc(cc(n2)n3cc(nc3)CCO)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -J9D acedrg 243 "dictionary generator" -J9D acedrg_database 11 "data source" -J9D rdkit 2017.03.2 "Chemoinformatics tool" -J9D refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J9D acedrg 326 "dictionary generator" +J9D acedrg_database 12 "data source" +J9D rdkit 2023.03.3 "Chemoinformatics tool" +J9D servalcat 0.4.120 'optimization tool' diff --git a/j/JAD.cif b/j/JAD.cif index 659e2f81d..2e71ed1dd 100644 --- a/j/JAD.cif +++ b/j/JAD.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,105 +7,149 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JAD JAD 2-chloro-4-[(3S,3aS,4S)-4-hydroxy-3-methoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile NON-POLYMER 37 21 . -# +JAD JAD "2-chloro-4-[(3S,3aS,4S)-4-hydroxy-3-methoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile" NON-POLYMER 37 21 . + data_comp_JAD -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JAD CL1 CL CL 0 23.891 4.996 5.165 -JAD C3 C CR6 0 25.426 4.587 4.454 -JAD C2 C CR6 0 26.220 5.620 3.924 -JAD C7 C CSP 0 25.777 6.997 3.966 -JAD N1 N NSP 0 25.420 8.089 4.028 -JAD C4 C CR6 0 25.866 3.257 4.411 -JAD C8 C CH3 0 25.008 2.147 4.980 -JAD C5 C CR6 0 27.120 2.974 3.816 -JAD C6 C CR16 0 27.895 4.012 3.296 -JAD C1 C CR16 0 27.452 5.321 3.347 -JAD C9 C CR5 0 27.644 1.598 3.732 -JAD C11 C CH1 0 28.886 1.118 4.447 -JAD O2 O O2 0 28.813 1.429 5.831 -JAD C15 C CH3 0 30.056 1.364 6.527 -JAD C10 C CH1 0 28.840 -0.401 4.199 -JAD C14 C CH1 0 29.934 -1.013 3.323 -JAD O1 O OH1 0 31.039 -1.463 4.099 -JAD C13 C CH2 0 29.200 -2.131 2.589 -JAD C12 C CH2 0 27.866 -1.471 2.271 -JAD N3 N NT 0 27.595 -0.572 3.418 -JAD N2 N NRD5 0 27.060 0.668 3.003 -JAD H1 H H 0 25.568 1.434 5.323 -JAD H2 H H 0 24.431 1.794 4.283 -JAD H3 H H 0 24.461 2.486 5.705 -JAD H4 H H 0 28.730 3.819 2.903 -JAD H5 H H 0 27.986 6.009 2.991 -JAD H7 H H 0 29.694 1.512 4.035 -JAD H8 H H 0 29.910 1.552 7.468 -JAD H9 H H 0 30.669 2.020 6.157 -JAD H10 H H 0 30.436 0.476 6.429 -JAD H11 H H 0 28.776 -0.895 5.050 -JAD H12 H H 0 30.283 -0.345 2.690 -JAD H13 H H 0 31.495 -0.790 4.345 -JAD H14 H H 0 29.069 -2.918 3.163 -JAD H15 H H 0 29.665 -2.388 1.762 -JAD H16 H H 0 27.151 -2.137 2.196 -JAD H17 H H 0 27.916 -0.956 1.438 +JAD CL1 CL1 CL CL 0 23.593 5.031 4.287 +JAD C3 C3 C CR6 0 25.282 4.625 4.194 +JAD C2 C2 C CR6 0 26.201 5.671 4.241 +JAD C7 C7 C CSP 0 25.750 7.038 4.363 +JAD N1 N1 N NSP 0 25.395 8.120 4.458 +JAD C4 C4 C CR6 0 25.700 3.293 4.081 +JAD C8 C8 C CH3 0 24.659 2.196 4.037 +JAD C5 C5 C CR6 0 27.083 3.013 3.985 +JAD C6 C6 C CR16 0 27.992 4.085 4.068 +JAD C1 C1 C CR16 0 27.556 5.390 4.170 +JAD C9 C9 C CR5 0 27.639 1.638 3.883 +JAD C11 C11 C CH1 0 29.010 1.152 4.415 +JAD O2 O2 O O2 0 29.137 1.515 5.787 +JAD C15 C15 C CH3 0 30.372 2.130 6.211 +JAD C10 C10 C CH1 0 29.003 -0.396 4.264 +JAD C14 C14 C CH1 0 29.931 -1.170 3.322 +JAD O1 O1 O OH1 0 31.184 -1.483 3.926 +JAD C13 C13 C CH2 0 29.089 -2.377 2.899 +JAD C12 C12 C CH2 0 27.634 -1.876 2.893 +JAD N3 N3 N NH0 0 27.800 -0.535 3.461 +JAD N2 N2 N N20 0 27.010 0.615 3.335 +JAD H1 H1 H H 0 24.596 1.841 3.135 +JAD H2 H2 H H 0 23.792 2.534 4.303 +JAD H3 H3 H H 0 24.905 1.484 4.651 +JAD H4 H4 H H 0 28.916 3.923 4.005 +JAD H5 H5 H H 0 28.186 6.091 4.201 +JAD H7 H7 H H 0 29.731 1.540 3.854 +JAD H8 H8 H H 0 30.324 2.321 7.159 +JAD H9 H9 H H 0 30.511 2.958 5.726 +JAD H10 H10 H H 0 31.114 1.529 6.044 +JAD H11 H11 H H 0 28.956 -0.833 5.151 +JAD H12 H12 H H 0 30.144 -0.632 2.524 +JAD H13 H13 H H 0 31.647 -0.782 3.982 +JAD H14 H14 H H 0 29.190 -3.120 3.534 +JAD H15 H15 H H 0 29.344 -2.689 2.004 +JAD H16 H16 H H 0 27.058 -2.431 3.460 +JAD H17 H17 H H 0 27.270 -1.833 1.984 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JAD CL1 Cl(C[6a]C[6a]2) +JAD C3 C[6a](C[6a]C[6a]C)2(Cl){1|H<1>,2|C<3>} +JAD C2 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CN){1|C<3>,1|C<4>,1|H<1>} +JAD C7 C(C[6a]C[6a]2)(N) +JAD N1 N(CC[6a]) +JAD C4 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]Cl)(CH3){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|N<2>} +JAD C8 C(C[6a]C[6a]2)(H)3 +JAD C5 C[6a](C[5]C[5]N[5])(C[6a]C[6a]C)(C[6a]C[6a]H){1|Cl<1>,1|C<3>,1|C<4>,1|N<3>,1|O<2>,2|H<1>} +JAD C6 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|N<2>,2|C<4>} +JAD C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,2|C<3>} +JAD C9 C[5](C[5]C[5,5]HO)(C[6a]C[6a]2)(N[5]N[5,5]){2|C<3>,2|H<1>,3|C<4>} +JAD C11 C[5](C[5,5]N[5,5]C[5]H)(C[5]C[6a]N[5])(OC)(H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +JAD O2 O(C[5]C[5,5]C[5]H)(CH3) +JAD C15 C(OC[5])(H)3 +JAD C10 C[5,5](N[5,5]C[5]N[5])(C[5]C[5]HO)2(H){1|C<3>,4|H<1>} +JAD C14 C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(OH)(H){1|C<3>,1|N<2>,1|O<2>,3|H<1>} +JAD O1 O(C[5]C[5,5]C[5]H)(H) +JAD C13 C[5](C[5]C[5,5]HO)(C[5]N[5,5]HH)(H)2{1|C<4>,1|H<1>,1|N<2>} +JAD C12 C[5](N[5,5]C[5,5]N[5])(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>} +JAD N3 N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(N[5]C[5]){1|C<3>,2|O<2>,4|H<1>} +JAD N2 N[5](N[5,5]C[5,5]C[5])(C[5]C[6a]C[5]){1|O<2>,2|C<3>,2|C<4>,4|H<1>} +JAD H1 H(CC[6a]HH) +JAD H2 H(CC[6a]HH) +JAD H3 H(CC[6a]HH) +JAD H4 H(C[6a]C[6a]2) +JAD H5 H(C[6a]C[6a]2) +JAD H7 H(C[5]C[5,5]C[5]O) +JAD H8 H(CHHO) +JAD H9 H(CHHO) +JAD H10 H(CHHO) +JAD H11 H(C[5,5]N[5,5]C[5]2) +JAD H12 H(C[5]C[5,5]C[5]O) +JAD H13 H(OC[5]) +JAD H14 H(C[5]C[5]2H) +JAD H15 H(C[5]C[5]2H) +JAD H16 H(C[5]N[5,5]C[5]H) +JAD H17 H(C[5]N[5,5]C[5]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JAD C14 C13 SINGLE n 1.525 0.0100 1.525 0.0100 -JAD C13 C12 SINGLE n 1.523 0.0195 1.523 0.0195 -JAD C14 O1 SINGLE n 1.423 0.0100 1.423 0.0100 -JAD C10 C14 SINGLE n 1.529 0.0106 1.529 0.0106 -JAD C12 N3 SINGLE n 1.481 0.0100 1.481 0.0100 -JAD C7 N1 TRIPLE n 1.149 0.0200 1.149 0.0200 -JAD C2 C7 SINGLE n 1.446 0.0100 1.446 0.0100 -JAD C2 C1 SINGLE y 1.392 0.0100 1.392 0.0100 -JAD C6 C1 DOUBLE y 1.381 0.0100 1.381 0.0100 -JAD C3 C2 DOUBLE y 1.397 0.0142 1.397 0.0142 -JAD C5 C6 SINGLE y 1.392 0.0100 1.392 0.0100 -JAD C9 N2 DOUBLE n 1.314 0.0200 1.314 0.0200 -JAD N3 N2 SINGLE n 1.411 0.0100 1.411 0.0100 -JAD CL1 C3 SINGLE n 1.738 0.0100 1.738 0.0100 -JAD C3 C4 SINGLE y 1.392 0.0100 1.392 0.0100 -JAD C4 C5 DOUBLE y 1.405 0.0100 1.405 0.0100 -JAD C5 C9 SINGLE n 1.472 0.0100 1.472 0.0100 -JAD C4 C8 SINGLE n 1.508 0.0100 1.508 0.0100 -JAD C9 C11 SINGLE n 1.511 0.0168 1.511 0.0168 -JAD C10 N3 SINGLE n 1.480 0.0137 1.480 0.0137 -JAD C11 C10 SINGLE n 1.540 0.0180 1.540 0.0180 -JAD C11 O2 SINGLE n 1.419 0.0109 1.419 0.0109 -JAD O2 C15 SINGLE n 1.423 0.0200 1.423 0.0200 -JAD C8 H1 SINGLE n 1.089 0.0100 0.971 0.0135 -JAD C8 H2 SINGLE n 1.089 0.0100 0.971 0.0135 -JAD C8 H3 SINGLE n 1.089 0.0100 0.971 0.0135 -JAD C6 H4 SINGLE n 1.082 0.0130 0.942 0.0161 -JAD C1 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -JAD C11 H7 SINGLE n 1.089 0.0100 0.989 0.0175 -JAD C15 H8 SINGLE n 1.089 0.0100 0.971 0.0146 -JAD C15 H9 SINGLE n 1.089 0.0100 0.971 0.0146 -JAD C15 H10 SINGLE n 1.089 0.0100 0.971 0.0146 -JAD C10 H11 SINGLE n 1.089 0.0100 0.987 0.0117 -JAD C14 H12 SINGLE n 1.089 0.0100 0.984 0.0124 -JAD O1 H13 SINGLE n 0.970 0.0120 0.849 0.0200 -JAD C13 H14 SINGLE n 1.089 0.0100 0.983 0.0200 -JAD C13 H15 SINGLE n 1.089 0.0100 0.983 0.0200 -JAD C12 H16 SINGLE n 1.089 0.0100 0.980 0.0168 -JAD C12 H17 SINGLE n 1.089 0.0100 0.980 0.0168 +JAD C14 C13 SINGLE n 1.524 0.0104 1.524 0.0104 +JAD C13 C12 SINGLE n 1.529 0.0171 1.529 0.0171 +JAD C14 O1 SINGLE n 1.424 0.0100 1.424 0.0100 +JAD C10 C14 SINGLE n 1.528 0.0115 1.528 0.0115 +JAD C12 N3 SINGLE n 1.472 0.0130 1.472 0.0130 +JAD C7 N1 TRIPLE n 1.143 0.0104 1.143 0.0104 +JAD C2 C7 SINGLE n 1.445 0.0100 1.445 0.0100 +JAD C2 C1 SINGLE y 1.391 0.0111 1.391 0.0111 +JAD C6 C1 DOUBLE y 1.385 0.0139 1.385 0.0139 +JAD C3 C2 DOUBLE y 1.395 0.0111 1.395 0.0111 +JAD C5 C6 SINGLE y 1.402 0.0100 1.402 0.0100 +JAD C9 N2 DOUBLE n 1.306 0.0200 1.306 0.0200 +JAD N3 N2 SINGLE n 1.412 0.0177 1.412 0.0177 +JAD CL1 C3 SINGLE n 1.737 0.0131 1.737 0.0131 +JAD C3 C4 SINGLE y 1.392 0.0109 1.392 0.0109 +JAD C4 C5 DOUBLE y 1.400 0.0101 1.400 0.0101 +JAD C5 C9 SINGLE n 1.472 0.0100 1.472 0.0100 +JAD C4 C8 SINGLE n 1.506 0.0109 1.506 0.0109 +JAD C9 C11 SINGLE n 1.525 0.0164 1.525 0.0164 +JAD C10 N3 SINGLE n 1.476 0.0158 1.476 0.0158 +JAD C11 C10 SINGLE n 1.544 0.0200 1.544 0.0200 +JAD C11 O2 SINGLE n 1.417 0.0110 1.417 0.0110 +JAD O2 C15 SINGLE n 1.420 0.0200 1.420 0.0200 +JAD C8 H1 SINGLE n 1.092 0.0100 0.972 0.0144 +JAD C8 H2 SINGLE n 1.092 0.0100 0.972 0.0144 +JAD C8 H3 SINGLE n 1.092 0.0100 0.972 0.0144 +JAD C6 H4 SINGLE n 1.085 0.0150 0.942 0.0155 +JAD C1 H5 SINGLE n 1.085 0.0150 0.943 0.0163 +JAD C11 H7 SINGLE n 1.092 0.0100 0.990 0.0156 +JAD C15 H8 SINGLE n 1.092 0.0100 0.968 0.0164 +JAD C15 H9 SINGLE n 1.092 0.0100 0.968 0.0164 +JAD C15 H10 SINGLE n 1.092 0.0100 0.968 0.0164 +JAD C10 H11 SINGLE n 1.092 0.0100 0.989 0.0142 +JAD C14 H12 SINGLE n 1.092 0.0100 0.985 0.0200 +JAD O1 H13 SINGLE n 0.972 0.0180 0.839 0.0200 +JAD C13 H14 SINGLE n 1.092 0.0100 0.982 0.0183 +JAD C13 H15 SINGLE n 1.092 0.0100 0.982 0.0183 +JAD C12 H16 SINGLE n 1.092 0.0100 0.980 0.0200 +JAD C12 H17 SINGLE n 1.092 0.0100 0.980 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -114,76 +157,77 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JAD C2 C3 CL1 119.487 1.50 -JAD C2 C3 C4 120.542 1.50 -JAD CL1 C3 C4 119.971 1.50 -JAD C7 C2 C1 119.459 1.50 -JAD C7 C2 C3 120.570 1.50 -JAD C1 C2 C3 119.971 1.50 -JAD N1 C7 C2 177.968 1.50 -JAD C3 C4 C5 119.011 1.50 -JAD C3 C4 C8 120.682 1.70 -JAD C5 C4 C8 120.306 1.50 -JAD C4 C8 H1 109.580 1.50 -JAD C4 C8 H2 109.580 1.50 -JAD C4 C8 H3 109.580 1.50 -JAD H1 C8 H2 109.348 1.50 -JAD H1 C8 H3 109.348 1.50 -JAD H2 C8 H3 109.348 1.50 -JAD C6 C5 C4 119.740 1.61 -JAD C6 C5 C9 120.088 1.50 -JAD C4 C5 C9 120.172 1.57 -JAD C1 C6 C5 120.450 1.50 -JAD C1 C6 H4 119.763 1.50 -JAD C5 C6 H4 119.788 1.50 -JAD C2 C1 C6 120.286 1.50 -JAD C2 C1 H5 120.046 1.50 -JAD C6 C1 H5 119.668 1.50 -JAD N2 C9 C5 121.891 1.50 -JAD N2 C9 C11 114.018 1.55 -JAD C5 C9 C11 124.090 2.14 -JAD C9 C11 C10 103.520 1.91 -JAD C9 C11 O2 110.215 3.00 -JAD C9 C11 H7 110.367 1.60 -JAD C10 C11 O2 110.714 3.00 -JAD C10 C11 H7 110.225 1.62 -JAD O2 C11 H7 110.658 1.74 -JAD C11 O2 C15 114.439 1.50 -JAD O2 C15 H8 109.484 1.50 -JAD O2 C15 H9 109.484 1.50 -JAD O2 C15 H10 109.484 1.50 -JAD H8 C15 H9 109.541 1.50 -JAD H8 C15 H10 109.541 1.50 -JAD H9 C15 H10 109.541 1.50 -JAD C14 C10 N3 104.544 2.17 -JAD C14 C10 C11 116.412 3.00 -JAD C14 C10 H11 109.696 1.50 -JAD N3 C10 C11 104.544 2.17 -JAD N3 C10 H11 109.960 1.51 -JAD C11 C10 H11 110.691 1.64 -JAD C13 C14 O1 113.354 3.00 -JAD C13 C14 C10 102.877 1.50 -JAD C13 C14 H12 110.861 2.06 -JAD O1 C14 C10 111.411 2.26 -JAD O1 C14 H12 106.673 1.65 -JAD C10 C14 H12 110.198 1.50 -JAD C14 O1 H13 108.895 1.50 -JAD C14 C13 C12 101.994 1.50 -JAD C14 C13 H14 111.708 1.50 -JAD C14 C13 H15 111.708 1.50 -JAD C12 C13 H14 110.615 2.66 -JAD C12 C13 H15 110.615 2.66 -JAD H14 C13 H15 110.198 3.00 -JAD C13 C12 N3 105.502 2.36 -JAD C13 C12 H16 111.060 1.50 -JAD C13 C12 H17 111.060 1.50 -JAD N3 C12 H16 109.610 1.66 -JAD N3 C12 H17 109.610 1.66 -JAD H16 C12 H17 109.098 1.50 -JAD C12 N3 N2 111.272 1.50 -JAD C12 N3 C10 108.987 2.83 -JAD N2 N3 C10 112.163 1.50 -JAD C9 N2 N3 107.329 2.25 +JAD C2 C3 CL1 119.344 1.50 +JAD C2 C3 C4 120.721 1.50 +JAD CL1 C3 C4 119.935 1.50 +JAD C7 C2 C1 120.055 1.50 +JAD C7 C2 C3 120.520 1.50 +JAD C1 C2 C3 119.425 1.50 +JAD N1 C7 C2 180.000 3.00 +JAD C3 C4 C5 119.193 1.50 +JAD C3 C4 C8 120.507 1.94 +JAD C5 C4 C8 120.300 1.50 +JAD C4 C8 H1 109.574 1.50 +JAD C4 C8 H2 109.574 1.50 +JAD C4 C8 H3 109.574 1.50 +JAD H1 C8 H2 109.334 1.91 +JAD H1 C8 H3 109.334 1.91 +JAD H2 C8 H3 109.334 1.91 +JAD C6 C5 C4 119.683 1.50 +JAD C6 C5 C9 118.987 1.50 +JAD C4 C5 C9 121.330 1.50 +JAD C1 C6 C5 120.566 1.50 +JAD C1 C6 H4 119.674 1.50 +JAD C5 C6 H4 119.760 1.50 +JAD C2 C1 C6 120.413 1.50 +JAD C2 C1 H5 120.042 1.50 +JAD C6 C1 H5 119.545 1.50 +JAD N2 C9 C5 121.486 2.74 +JAD N2 C9 C11 114.170 2.95 +JAD C5 C9 C11 124.343 3.00 +JAD C9 C11 C10 103.456 3.00 +JAD C9 C11 O2 110.251 3.00 +JAD C9 C11 H7 109.659 1.50 +JAD C10 C11 O2 110.823 3.00 +JAD C10 C11 H7 109.819 1.50 +JAD O2 C11 H7 110.715 2.40 +JAD C11 O2 C15 114.137 1.69 +JAD O2 C15 H8 109.477 1.50 +JAD O2 C15 H9 109.477 1.50 +JAD O2 C15 H10 109.477 1.50 +JAD H8 C15 H9 109.475 1.50 +JAD H8 C15 H10 109.475 1.50 +JAD H9 C15 H10 109.475 1.50 +JAD C14 C10 N3 102.733 3.00 +JAD C14 C10 C11 116.206 3.00 +JAD C14 C10 H11 109.625 1.50 +JAD N3 C10 C11 102.733 3.00 +JAD N3 C10 H11 111.044 3.00 +JAD C11 C10 H11 109.541 1.50 +JAD C13 C14 O1 115.628 1.50 +JAD C13 C14 C10 102.994 1.50 +JAD C13 C14 H12 109.044 1.50 +JAD O1 C14 C10 111.392 3.00 +JAD O1 C14 H12 105.939 1.50 +JAD C10 C14 H12 110.560 1.50 +JAD C14 O1 H13 108.750 1.50 +JAD C14 C13 C12 101.529 2.38 +JAD C14 C13 H14 111.708 1.50 +JAD C14 C13 H15 111.708 1.50 +JAD C12 C13 H14 110.738 1.50 +JAD C12 C13 H15 110.738 1.50 +JAD H14 C13 H15 109.444 1.50 +JAD C13 C12 N3 101.162 3.00 +JAD C13 C12 H16 111.103 1.54 +JAD C13 C12 H17 111.103 1.54 +JAD N3 C12 H16 110.493 1.75 +JAD N3 C12 H17 110.493 1.75 +JAD H16 C12 H17 109.011 2.07 +JAD C12 N3 N2 123.342 3.00 +JAD C12 N3 C10 117.272 3.00 +JAD N2 N3 C10 119.387 3.00 +JAD C9 N2 N3 111.819 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -194,27 +238,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JAD sp2_sp3_20 N2 C9 C11 O2 120.000 10.0 6 -JAD sp2_sp2_2 C5 C9 N2 N3 180.000 5.0 2 -JAD sp3_sp3_40 C9 C11 O2 C15 180.000 10.0 3 -JAD sp3_sp3_5 C14 C10 C11 O2 -60.000 10.0 3 -JAD sp3_sp3_43 H8 C15 O2 C11 180.000 10.0 3 -JAD sp3_sp3_11 N3 C10 C14 O1 180.000 10.0 3 -JAD sp2_sp3_1 C12 N3 C10 C14 0.000 10.0 6 -JAD sp3_sp3_37 C13 C14 O1 H13 180.000 10.0 3 -JAD sp3_sp3_20 C12 C13 C14 O1 60.000 10.0 3 -JAD sp3_sp3_28 N3 C12 C13 C14 60.000 10.0 3 -JAD sp2_sp3_10 N2 N3 C12 C13 180.000 10.0 6 -JAD sp2_sp2_4 C9 N2 N3 C12 180.000 5.0 2 -JAD const_sp2_sp2_4 C7 C2 C3 CL1 0.000 5.0 2 -JAD const_24 CL1 C3 C4 C8 0.000 10.0 2 -JAD other_tor_1 N1 C7 C2 C1 90.000 10.0 1 -JAD const_sp2_sp2_6 C6 C1 C2 C7 180.000 5.0 2 -JAD sp2_sp3_13 C3 C4 C8 H1 150.000 10.0 6 -JAD const_19 C8 C4 C5 C6 180.000 10.0 2 -JAD sp2_sp2_6 C6 C5 C9 N2 0.000 5.0 2 -JAD const_13 C4 C5 C6 C1 0.000 10.0 2 -JAD const_sp2_sp2_9 C2 C1 C6 C5 0.000 5.0 2 +JAD sp2_sp3_1 N2 C9 C11 O2 120.000 20.0 6 +JAD sp2_sp2_1 C5 C9 N2 N3 180.000 5.0 1 +JAD sp3_sp3_1 C9 C11 O2 C15 180.000 10.0 3 +JAD sp3_sp3_2 C14 C10 C11 O2 -60.000 10.0 3 +JAD sp3_sp3_3 H8 C15 O2 C11 180.000 10.0 3 +JAD sp3_sp3_4 N3 C10 C14 O1 180.000 10.0 3 +JAD sp2_sp3_2 C12 N3 C10 C14 0.000 20.0 6 +JAD sp3_sp3_5 C13 C14 O1 H13 180.000 10.0 3 +JAD sp3_sp3_6 C12 C13 C14 O1 60.000 10.0 3 +JAD sp3_sp3_7 N3 C12 C13 C14 60.000 10.0 3 +JAD sp2_sp3_3 N2 N3 C12 C13 180.000 20.0 6 +JAD sp2_sp2_2 C9 N2 N3 C12 180.000 5.0 1 +JAD const_0 C7 C2 C3 CL1 0.000 0.0 1 +JAD const_1 CL1 C3 C4 C8 0.000 0.0 1 +JAD const_2 C6 C1 C2 C7 180.000 0.0 1 +JAD sp2_sp3_4 C3 C4 C8 H1 150.000 20.0 6 +JAD const_3 C8 C4 C5 C6 180.000 0.0 1 +JAD sp2_sp2_3 C6 C5 C9 N2 0.000 5.0 2 +JAD const_4 C4 C5 C6 C1 0.000 0.0 1 +JAD const_5 C2 C1 C6 C5 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -223,49 +267,78 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -JAD chir_1 C11 O2 C9 C10 positive -JAD chir_2 C10 N3 C11 C14 positive -JAD chir_3 C14 O1 C10 C13 positive +JAD chir_1 C11 O2 C9 C10 positive +JAD chir_2 C10 N3 C11 C14 positive +JAD chir_3 C14 O1 C10 C13 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JAD plan-1 C1 0.020 -JAD plan-1 C2 0.020 -JAD plan-1 C3 0.020 -JAD plan-1 C4 0.020 -JAD plan-1 C5 0.020 -JAD plan-1 C6 0.020 -JAD plan-1 C7 0.020 -JAD plan-1 C8 0.020 -JAD plan-1 C9 0.020 -JAD plan-1 CL1 0.020 -JAD plan-1 H4 0.020 -JAD plan-1 H5 0.020 -JAD plan-2 C11 0.020 -JAD plan-2 C5 0.020 -JAD plan-2 C9 0.020 -JAD plan-2 N2 0.020 +JAD plan-1 C1 0.020 +JAD plan-1 C2 0.020 +JAD plan-1 C3 0.020 +JAD plan-1 C4 0.020 +JAD plan-1 C5 0.020 +JAD plan-1 C6 0.020 +JAD plan-1 C7 0.020 +JAD plan-1 C8 0.020 +JAD plan-1 C9 0.020 +JAD plan-1 CL1 0.020 +JAD plan-1 H4 0.020 +JAD plan-1 H5 0.020 +JAD plan-2 C11 0.020 +JAD plan-2 C5 0.020 +JAD plan-2 C9 0.020 +JAD plan-2 N2 0.020 +JAD plan-3 C10 0.020 +JAD plan-3 C12 0.020 +JAD plan-3 N2 0.020 +JAD plan-3 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JAD ring-1 C9 NO +JAD ring-1 C11 NO +JAD ring-1 C10 NO +JAD ring-1 N3 NO +JAD ring-1 N2 NO +JAD ring-2 C10 NO +JAD ring-2 C14 NO +JAD ring-2 C13 NO +JAD ring-2 C12 NO +JAD ring-2 N3 NO +JAD ring-3 C3 YES +JAD ring-3 C2 YES +JAD ring-3 C4 YES +JAD ring-3 C5 YES +JAD ring-3 C6 YES +JAD ring-3 C1 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JAD SMILES ACDLabs 12.01 N#Cc3ccc(C2=NN1CCC(O)C1C2OC)c(c3Cl)C -JAD InChI InChI 1.03 InChI=1S/C15H16ClN3O2/c1-8-10(4-3-9(7-17)12(8)16)13-15(21-2)14-11(20)5-6-19(14)18-13/h3-4,11,14-15,20H,5-6H2,1-2H3/t11-,14-,15+/m0/s1 -JAD InChIKey InChI 1.03 RJZJEPYCJHLWQR-TUKIKUTGSA-N -JAD SMILES_CANONICAL CACTVS 3.385 CO[C@H]1[C@@H]2[C@@H](O)CCN2N=C1c3ccc(C#N)c(Cl)c3C -JAD SMILES CACTVS 3.385 CO[CH]1[CH]2[CH](O)CCN2N=C1c3ccc(C#N)c(Cl)c3C -JAD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 Cc1c(ccc(c1Cl)C#N)C2=NN3CC[C@@H]([C@H]3[C@@H]2OC)O -JAD SMILES "OpenEye OEToolkits" 1.7.6 Cc1c(ccc(c1Cl)C#N)C2=NN3CCC(C3C2OC)O +JAD SMILES ACDLabs 12.01 "N#Cc3ccc(C2=NN1CCC(O)C1C2OC)c(c3Cl)C" +JAD InChI InChI 1.03 "InChI=1S/C15H16ClN3O2/c1-8-10(4-3-9(7-17)12(8)16)13-15(21-2)14-11(20)5-6-19(14)18-13/h3-4,11,14-15,20H,5-6H2,1-2H3/t11-,14-,15+/m0/s1" +JAD InChIKey InChI 1.03 RJZJEPYCJHLWQR-TUKIKUTGSA-N +JAD SMILES_CANONICAL CACTVS 3.385 "CO[C@H]1[C@@H]2[C@@H](O)CCN2N=C1c3ccc(C#N)c(Cl)c3C" +JAD SMILES CACTVS 3.385 "CO[CH]1[CH]2[CH](O)CCN2N=C1c3ccc(C#N)c(Cl)c3C" +JAD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(ccc(c1Cl)C#N)C2=NN3CC[C@@H]([C@H]3[C@@H]2OC)O" +JAD SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(ccc(c1Cl)C#N)C2=NN3CCC(C3C2OC)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JAD acedrg 243 "dictionary generator" -JAD acedrg_database 11 "data source" -JAD rdkit 2017.03.2 "Chemoinformatics tool" -JAD refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JAD acedrg 326 "dictionary generator" +JAD acedrg_database 12 "data source" +JAD rdkit 2023.03.3 "Chemoinformatics tool" +JAD servalcat 0.4.120 'optimization tool' diff --git a/j/JBA.cif b/j/JBA.cif index e05f8f758..af09ac7e7 100644 --- a/j/JBA.cif +++ b/j/JBA.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,131 +7,188 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JBA JBA (2R)-3-{(5S)-3-[4-(cyclopropylethynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)propanamide NON-POLYMER 50 28 . -# +JBA JBA "(2R)-3-{(5S)-3-[4-(cyclopropylethynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)propanamide" NON-POLYMER 50 28 . + data_comp_JBA -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JBA O5 O O 0 10.003 4.035 24.509 -JBA S S S3 0 10.414 3.434 23.264 -JBA O4 O O 0 9.503 3.503 22.149 -JBA C18 C CH3 0 11.955 4.112 22.777 -JBA C1 C CT 0 10.645 1.674 23.604 -JBA C C CH3 0 9.296 1.094 24.049 -JBA C17 C C 0 11.090 0.984 22.301 -JBA N1 N NH1 0 10.221 1.003 21.300 -JBA O3 O OH1 0 10.217 -0.016 20.356 -JBA O2 O O 0 12.202 0.470 22.196 -JBA C2 C CH2 0 11.656 1.502 24.766 -JBA C3 C CH1 0 11.887 0.095 25.333 -JBA O1 O O2 0 10.870 -0.192 26.338 -JBA C5 C CR5 0 11.448 -0.832 27.385 -JBA O O O 0 10.817 -1.523 28.141 -JBA N N NR5 0 12.781 -0.550 27.393 -JBA C4 C CH2 0 13.222 -0.075 26.078 -JBA C6 C CR6 0 13.658 -0.674 28.502 -JBA C16 C CR16 0 14.895 -1.289 28.341 -JBA C15 C CR16 0 15.750 -1.408 29.424 -JBA C9 C CR6 0 15.385 -0.916 30.680 -JBA C8 C CR16 0 14.139 -0.299 30.826 -JBA C7 C CR16 0 13.280 -0.176 29.746 -JBA C10 C CSP 0 16.276 -1.041 31.804 -JBA C11 C CSP 0 16.989 -1.201 32.750 -JBA C12 C CH1 0 17.916 -1.360 33.851 -JBA C14 C CH2 0 18.987 -2.420 33.757 -JBA C13 C CH2 0 19.366 -0.994 33.645 -JBA H19 H H 0 12.591 4.014 23.503 -JBA H21 H H 0 11.838 5.053 22.571 -JBA H20 H H 0 12.277 3.642 21.992 -JBA H1 H H 0 9.343 0.122 24.052 -JBA H3 H H 0 8.596 1.379 23.437 -JBA H2 H H 0 9.088 1.409 24.946 -JBA H17 H H 0 9.636 1.648 21.194 -JBA H18 H H 0 10.802 0.181 19.746 -JBA H5 H H 0 11.361 2.074 25.504 -JBA H4 H H 0 12.518 1.850 24.459 -JBA H H H 0 11.798 -0.568 24.610 -JBA H6 H H 0 13.690 0.764 26.130 -JBA H7 H H 0 13.777 -0.715 25.623 -JBA H16 H H 0 15.149 -1.624 27.500 -JBA H15 H H 0 16.586 -1.826 29.311 -JBA H9 H H 0 13.880 0.038 31.665 -JBA H8 H H 0 12.444 0.240 29.854 -JBA H10 H H 0 17.541 -1.192 34.726 -JBA H13 H H 0 19.217 -2.894 34.583 -JBA H14 H H 0 19.002 -2.966 32.943 -JBA H12 H H 0 19.832 -0.581 34.401 -JBA H11 H H 0 19.617 -0.652 32.761 +JBA O5 O1 O O 0 -6.941 0.306 0.440 +JBA S S1 S S3 0 -5.666 0.506 -0.187 +JBA O4 O2 O O 0 -5.454 -0.338 -1.328 +JBA C18 C1 C CH3 0 -5.576 2.180 -0.711 +JBA C1 C2 C CT 0 -4.368 0.069 1.032 +JBA C C3 C CH3 0 -4.738 0.737 2.386 +JBA C17 C4 C C 0 -4.410 -1.444 1.327 +JBA N1 N1 N NH1 0 -5.521 -2.100 1.015 +JBA O3 O3 O OH1 0 -5.626 -3.461 1.282 +JBA O2 O4 O O 0 -3.453 -2.014 1.853 +JBA C2 C5 C CH2 0 -2.905 0.569 0.641 +JBA C3 C6 C CH1 0 -2.278 0.166 -0.686 +JBA O1 O5 O O 0 -2.012 -1.267 -0.691 +JBA C5 C7 C CR5 0 -0.696 -1.507 -0.896 +JBA O O6 O O 0 -0.293 -2.642 -0.984 +JBA N N2 N NH0 0 0.005 -0.332 -0.927 +JBA C4 C8 C CH2 0 -0.919 0.795 -1.009 +JBA C6 C9 C CR6 0 1.428 -0.171 -0.956 +JBA C16 C10 C CR16 0 2.266 -1.140 -0.407 +JBA C15 C11 C CR16 0 3.635 -0.988 -0.448 +JBA C9 C12 C CR6 0 4.210 0.113 -1.071 +JBA C8 C13 C CR16 0 3.376 1.066 -1.643 +JBA C7 C14 C CR16 0 2.007 0.923 -1.599 +JBA C10 C15 C CSP 0 5.637 0.266 -1.124 +JBA C11 C16 C CSP 0 6.823 0.401 -1.176 +JBA C12 C17 C CH1 0 8.258 0.570 -1.247 +JBA C14 C18 C CH2 0 9.141 0.198 -0.097 +JBA C13 C19 C CH2 0 9.074 -0.683 -1.281 +JBA H19 H19 H H 0 -5.678 2.762 0.058 +JBA H21 H21 H H 0 -6.287 2.354 -1.348 +JBA H20 H20 H H 0 -4.717 2.340 -1.130 +JBA H1 H1 H H 0 -4.777 1.703 2.276 +JBA H3 H3 H H 0 -4.070 0.514 3.058 +JBA H2 H2 H H 0 -5.604 0.415 2.687 +JBA H17 H17 H H 0 -6.217 -1.716 0.637 +JBA H18 H18 H H 0 -6.460 -3.649 1.451 +JBA H5 H5 H H 0 -2.294 0.276 1.352 +JBA H4 H4 H H 0 -2.914 1.551 0.671 +JBA H H H H 0 -2.908 0.359 -1.402 +JBA H6 H6 H H 0 -0.686 1.490 -0.370 +JBA H7 H7 H H 0 -0.925 1.184 -1.898 +JBA H16 H16 H H 0 1.902 -1.886 0.033 +JBA H15 H15 H H 0 4.186 -1.645 -0.054 +JBA H9 H9 H H 0 3.750 1.820 -2.071 +JBA H8 H8 H H 0 1.467 1.583 -1.996 +JBA H10 H10 H H 0 8.581 1.315 -1.821 +JBA H13 H13 H H 0 9.981 0.691 0.023 +JBA H14 H14 H H 0 8.712 -0.109 0.731 +JBA H12 H12 H H 0 9.853 -0.707 -1.879 +JBA H11 H11 H H 0 8.602 -1.539 -1.189 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JBA O5 O(SCCO) +JBA S S(CC3)(CH3)(O)2 +JBA O4 O(SCCO) +JBA C18 C(SCOO)(H)3 +JBA C1 C(CC[5]HH)(SCOO)(CH3)(CNO) +JBA C C(CCCS)(H)3 +JBA C17 C(CCCS)(NHO)(O) +JBA N1 N(CCO)(OH)(H) +JBA O3 O(NCH)(H) +JBA O2 O(CCN) +JBA C2 C(C[5]C[5]O[5]H)(CCCS)(H)2 +JBA C3 C[5](C[5]N[5]HH)(O[5]C[5])(CCHH)(H){1|C<3>,1|O<1>} +JBA O1 O[5](C[5]C[5]CH)(C[5]N[5]O){1|C<3>,2|H<1>} +JBA C5 C[5](N[5]C[6a]C[5])(O[5]C[5])(O){1|C<4>,2|C<3>,3|H<1>} +JBA O O(C[5]N[5]O[5]) +JBA N N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]O){1|C<4>,2|C<3>,3|H<1>} +JBA C4 C[5](N[5]C[6a]C[5])(C[5]O[5]CH)(H)2{1|O<1>,2|C<3>} +JBA C6 C[6a](C[6a]C[6a]H)2(N[5]C[5]2){1|C<3>,1|C<4>,1|O<1>,1|O<2>,4|H<1>} +JBA C16 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(H){1|C<2>,1|C<4>,1|H<1>,2|C<3>} +JBA C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +JBA C9 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +JBA C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +JBA C7 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(H){1|C<2>,1|C<4>,1|H<1>,2|C<3>} +JBA C10 C(C[6a]C[6a]2)(CC[3]) +JBA C11 C(C[3]C[3]2H)(CC[6a]) +JBA C12 C[3](C[3]C[3]HH)2(CC)(H) +JBA C14 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +JBA C13 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +JBA H19 H(CHHS) +JBA H21 H(CHHS) +JBA H20 H(CHHS) +JBA H1 H(CCHH) +JBA H3 H(CCHH) +JBA H2 H(CCHH) +JBA H17 H(NCO) +JBA H18 H(ON) +JBA H5 H(CC[5]CH) +JBA H4 H(CC[5]CH) +JBA H H(C[5]C[5]O[5]C) +JBA H6 H(C[5]C[5]N[5]H) +JBA H7 H(C[5]C[5]N[5]H) +JBA H16 H(C[6a]C[6a]2) +JBA H15 H(C[6a]C[6a]2) +JBA H9 H(C[6a]C[6a]2) +JBA H8 H(C[6a]C[6a]2) +JBA H10 H(C[3]C[3]2C) +JBA H13 H(C[3]C[3]2H) +JBA H14 H(C[3]C[3]2H) +JBA H12 H(C[3]C[3]2H) +JBA H11 H(C[3]C[3]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JBA N1 O3 SINGLE n 1.389 0.0110 1.389 0.0110 -JBA C17 N1 SINGLE n 1.322 0.0100 1.322 0.0100 -JBA C17 O2 DOUBLE n 1.229 0.0102 1.229 0.0102 -JBA C1 C17 SINGLE n 1.533 0.0115 1.533 0.0115 -JBA S O4 DOUBLE n 1.441 0.0100 1.441 0.0100 -JBA S C18 SINGLE n 1.753 0.0100 1.753 0.0100 -JBA S C1 SINGLE n 1.796 0.0200 1.796 0.0200 -JBA C1 C SINGLE n 1.529 0.0127 1.529 0.0127 -JBA C1 C2 SINGLE n 1.544 0.0100 1.544 0.0100 -JBA O5 S DOUBLE n 1.441 0.0100 1.441 0.0100 -JBA C2 C3 SINGLE n 1.517 0.0200 1.517 0.0200 -JBA C3 O1 SINGLE n 1.457 0.0100 1.457 0.0100 -JBA C3 C4 SINGLE n 1.532 0.0144 1.532 0.0144 -JBA O1 C5 SINGLE n 1.358 0.0151 1.358 0.0151 -JBA N C4 SINGLE n 1.465 0.0141 1.465 0.0141 -JBA C5 N SINGLE n 1.363 0.0100 1.363 0.0100 -JBA C5 O DOUBLE n 1.203 0.0100 1.203 0.0100 -JBA N C6 SINGLE n 1.417 0.0100 1.417 0.0100 -JBA C6 C16 DOUBLE y 1.387 0.0100 1.387 0.0100 -JBA C16 C15 SINGLE y 1.382 0.0100 1.382 0.0100 -JBA C6 C7 SINGLE y 1.387 0.0100 1.387 0.0100 -JBA C15 C9 DOUBLE y 1.394 0.0100 1.394 0.0100 -JBA C8 C7 DOUBLE y 1.382 0.0100 1.382 0.0100 -JBA C9 C8 SINGLE y 1.394 0.0100 1.394 0.0100 -JBA C9 C10 SINGLE n 1.440 0.0135 1.440 0.0135 -JBA C10 C11 TRIPLE n 1.195 0.0100 1.195 0.0100 -JBA C11 C12 SINGLE n 1.448 0.0100 1.448 0.0100 -JBA C12 C13 SINGLE n 1.508 0.0200 1.508 0.0200 -JBA C14 C13 SINGLE n 1.482 0.0190 1.482 0.0190 -JBA C12 C14 SINGLE n 1.508 0.0200 1.508 0.0200 -JBA C18 H19 SINGLE n 1.089 0.0100 0.970 0.0152 -JBA C18 H21 SINGLE n 1.089 0.0100 0.970 0.0152 -JBA C18 H20 SINGLE n 1.089 0.0100 0.970 0.0152 -JBA C H1 SINGLE n 1.089 0.0100 0.973 0.0141 -JBA C H3 SINGLE n 1.089 0.0100 0.973 0.0141 -JBA C H2 SINGLE n 1.089 0.0100 0.973 0.0141 -JBA N1 H17 SINGLE n 1.016 0.0100 0.875 0.0200 -JBA O3 H18 SINGLE n 0.970 0.0120 0.867 0.0200 -JBA C2 H5 SINGLE n 1.089 0.0100 0.980 0.0191 -JBA C2 H4 SINGLE n 1.089 0.0100 0.980 0.0191 -JBA C3 H SINGLE n 1.089 0.0100 0.986 0.0157 -JBA C4 H6 SINGLE n 1.089 0.0100 0.962 0.0100 -JBA C4 H7 SINGLE n 1.089 0.0100 0.962 0.0100 -JBA C16 H16 SINGLE n 1.082 0.0130 0.940 0.0144 -JBA C15 H15 SINGLE n 1.082 0.0130 0.941 0.0168 -JBA C8 H9 SINGLE n 1.082 0.0130 0.941 0.0168 -JBA C7 H8 SINGLE n 1.082 0.0130 0.940 0.0144 -JBA C12 H10 SINGLE n 1.089 0.0100 0.967 0.0161 -JBA C14 H13 SINGLE n 1.089 0.0100 0.980 0.0128 -JBA C14 H14 SINGLE n 1.089 0.0100 0.980 0.0128 -JBA C13 H12 SINGLE n 1.089 0.0100 0.980 0.0128 -JBA C13 H11 SINGLE n 1.089 0.0100 0.980 0.0128 +JBA N1 O3 SINGLE n 1.389 0.0140 1.389 0.0140 +JBA C17 N1 SINGLE n 1.322 0.0117 1.322 0.0117 +JBA C17 O2 DOUBLE n 1.221 0.0185 1.221 0.0185 +JBA C1 C17 SINGLE n 1.532 0.0100 1.532 0.0100 +JBA S O4 DOUBLE n 1.435 0.0100 1.435 0.0100 +JBA S C18 SINGLE n 1.755 0.0100 1.755 0.0100 +JBA S C1 SINGLE n 1.790 0.0200 1.790 0.0200 +JBA C1 C SINGLE n 1.525 0.0190 1.525 0.0190 +JBA C1 C2 SINGLE n 1.538 0.0200 1.538 0.0200 +JBA O5 S DOUBLE n 1.435 0.0100 1.435 0.0100 +JBA C2 C3 SINGLE n 1.513 0.0113 1.513 0.0113 +JBA C3 O1 SINGLE n 1.458 0.0100 1.458 0.0100 +JBA C3 C4 SINGLE n 1.530 0.0100 1.530 0.0100 +JBA O1 C5 SINGLE n 1.353 0.0100 1.353 0.0100 +JBA N C4 SINGLE n 1.454 0.0100 1.454 0.0100 +JBA C5 N SINGLE n 1.359 0.0108 1.359 0.0108 +JBA C5 O DOUBLE n 1.207 0.0100 1.207 0.0100 +JBA N C6 SINGLE n 1.415 0.0100 1.415 0.0100 +JBA C6 C16 DOUBLE y 1.387 0.0101 1.387 0.0101 +JBA C16 C15 SINGLE y 1.377 0.0100 1.377 0.0100 +JBA C6 C7 SINGLE y 1.387 0.0101 1.387 0.0101 +JBA C15 C9 DOUBLE y 1.393 0.0121 1.393 0.0121 +JBA C8 C7 DOUBLE y 1.377 0.0100 1.377 0.0100 +JBA C9 C8 SINGLE y 1.393 0.0121 1.393 0.0121 +JBA C9 C10 SINGLE n 1.436 0.0100 1.436 0.0100 +JBA C10 C11 TRIPLE n 1.195 0.0153 1.195 0.0153 +JBA C11 C12 SINGLE n 1.447 0.0153 1.447 0.0153 +JBA C12 C13 SINGLE n 1.496 0.0200 1.496 0.0200 +JBA C14 C13 SINGLE n 1.480 0.0200 1.480 0.0200 +JBA C12 C14 SINGLE n 1.496 0.0200 1.496 0.0200 +JBA C18 H19 SINGLE n 1.092 0.0100 0.970 0.0200 +JBA C18 H21 SINGLE n 1.092 0.0100 0.970 0.0200 +JBA C18 H20 SINGLE n 1.092 0.0100 0.970 0.0200 +JBA C H1 SINGLE n 1.092 0.0100 0.972 0.0176 +JBA C H3 SINGLE n 1.092 0.0100 0.972 0.0176 +JBA C H2 SINGLE n 1.092 0.0100 0.972 0.0176 +JBA N1 H17 SINGLE n 1.013 0.0120 0.878 0.0200 +JBA O3 H18 SINGLE n 0.972 0.0180 0.871 0.0200 +JBA C2 H5 SINGLE n 1.092 0.0100 0.981 0.0162 +JBA C2 H4 SINGLE n 1.092 0.0100 0.981 0.0162 +JBA C3 H SINGLE n 1.092 0.0100 0.974 0.0100 +JBA C4 H6 SINGLE n 1.092 0.0100 0.971 0.0200 +JBA C4 H7 SINGLE n 1.092 0.0100 0.971 0.0200 +JBA C16 H16 SINGLE n 1.085 0.0150 0.942 0.0164 +JBA C15 H15 SINGLE n 1.085 0.0150 0.944 0.0152 +JBA C8 H9 SINGLE n 1.085 0.0150 0.944 0.0152 +JBA C7 H8 SINGLE n 1.085 0.0150 0.942 0.0164 +JBA C12 H10 SINGLE n 1.092 0.0100 0.994 0.0200 +JBA C14 H13 SINGLE n 1.092 0.0100 0.982 0.0189 +JBA C14 H14 SINGLE n 1.092 0.0100 0.982 0.0189 +JBA C13 H12 SINGLE n 1.092 0.0100 0.982 0.0189 +JBA C13 H11 SINGLE n 1.092 0.0100 0.982 0.0189 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -140,100 +196,101 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JBA O4 S C18 108.931 1.50 -JBA O4 S C1 104.582 2.45 -JBA O4 S O5 118.392 2.04 -JBA C18 S C1 106.430 3.00 -JBA C18 S O5 108.931 1.50 -JBA C1 S O5 104.582 2.45 -JBA S C18 H19 109.200 1.50 -JBA S C18 H21 109.200 1.50 -JBA S C18 H20 109.200 1.50 -JBA H19 C18 H21 109.823 1.50 -JBA H19 C18 H20 109.823 1.50 -JBA H21 C18 H20 109.823 1.50 -JBA C17 C1 S 111.664 2.75 -JBA C17 C1 C 109.654 2.46 -JBA C17 C1 C2 110.567 2.56 -JBA S C1 C 111.256 2.92 -JBA S C1 C2 111.256 2.92 -JBA C C1 C2 108.945 2.34 -JBA C1 C H1 109.541 1.50 -JBA C1 C H3 109.541 1.50 -JBA C1 C H2 109.541 1.50 -JBA H1 C H3 109.433 1.50 -JBA H1 C H2 109.433 1.50 -JBA H3 C H2 109.433 1.50 -JBA N1 C17 O2 123.100 1.50 -JBA N1 C17 C1 115.756 1.98 -JBA O2 C17 C1 121.144 1.77 -JBA O3 N1 C17 120.051 1.50 -JBA O3 N1 H17 117.829 2.59 -JBA C17 N1 H17 122.120 2.48 -JBA N1 O3 H18 108.051 2.18 -JBA C1 C2 C3 112.518 2.73 -JBA C1 C2 H5 108.001 1.50 -JBA C1 C2 H4 108.001 1.50 -JBA C3 C2 H5 108.430 1.50 -JBA C3 C2 H4 108.430 1.50 -JBA H5 C2 H4 107.535 1.50 -JBA C2 C3 O1 108.491 2.01 -JBA C2 C3 C4 113.745 2.48 -JBA C2 C3 H 108.791 1.87 -JBA O1 C3 C4 104.870 1.50 -JBA O1 C3 H 108.424 1.85 -JBA C4 C3 H 111.319 1.50 -JBA C3 O1 C5 109.465 1.50 -JBA O1 C5 N 109.556 1.50 -JBA O1 C5 O 121.897 1.50 -JBA N C5 O 128.547 1.50 -JBA C4 N C5 111.859 1.50 -JBA C4 N C6 122.438 1.90 -JBA C5 N C6 125.703 1.58 -JBA C3 C4 N 102.354 1.84 -JBA C3 C4 H6 110.320 1.50 -JBA C3 C4 H7 110.320 1.50 -JBA N C4 H6 112.558 1.50 -JBA N C4 H7 112.558 1.50 -JBA H6 C4 H7 109.078 1.50 -JBA N C6 C16 119.651 1.67 -JBA N C6 C7 119.648 1.67 -JBA C16 C6 C7 120.698 1.50 -JBA C6 C16 C15 119.712 1.50 -JBA C6 C16 H16 120.087 1.50 -JBA C15 C16 H16 120.201 1.50 -JBA C16 C15 C9 120.564 1.50 -JBA C16 C15 H15 119.579 1.50 -JBA C9 C15 H15 119.857 1.50 -JBA C15 C9 C8 118.751 1.50 -JBA C15 C9 C10 120.625 1.50 -JBA C8 C9 C10 120.625 1.50 -JBA C7 C8 C9 120.564 1.50 -JBA C7 C8 H9 119.579 1.50 -JBA C9 C8 H9 119.857 1.50 -JBA C6 C7 C8 119.712 1.50 -JBA C6 C7 H8 120.087 1.50 -JBA C8 C7 H8 120.201 1.50 -JBA C9 C10 C11 176.938 2.05 -JBA C10 C11 C12 176.631 2.32 -JBA C11 C12 C13 118.441 1.96 -JBA C11 C12 C14 118.441 1.96 -JBA C11 C12 H10 114.348 1.50 -JBA C13 C12 C14 58.463 1.50 -JBA C13 C12 H10 116.559 1.82 -JBA C14 C12 H10 116.559 1.82 -JBA C13 C14 C12 60.852 1.50 -JBA C13 C14 H13 117.759 1.50 -JBA C13 C14 H14 117.759 1.50 -JBA C12 C14 H13 116.418 2.25 -JBA C12 C14 H14 116.418 2.25 -JBA H13 C14 H14 114.868 1.50 -JBA C12 C13 C14 60.852 1.50 -JBA C12 C13 H12 116.418 2.25 -JBA C12 C13 H11 116.418 2.25 -JBA C14 C13 H12 117.759 1.50 -JBA C14 C13 H11 117.759 1.50 -JBA H12 C13 H11 114.868 1.50 +JBA O4 S C18 108.746 1.50 +JBA O4 S C1 104.499 3.00 +JBA O4 S O5 118.359 3.00 +JBA C18 S C1 106.562 3.00 +JBA C18 S O5 108.746 1.50 +JBA C1 S O5 104.499 3.00 +JBA S C18 H19 109.306 1.50 +JBA S C18 H21 109.306 1.50 +JBA S C18 H20 109.306 1.50 +JBA H19 C18 H21 109.689 1.50 +JBA H19 C18 H20 109.689 1.50 +JBA H21 C18 H20 109.689 1.50 +JBA C17 C1 S 111.241 3.00 +JBA C17 C1 C 109.739 3.00 +JBA C17 C1 C2 110.241 3.00 +JBA S C1 C 110.778 3.00 +JBA S C1 C2 110.778 3.00 +JBA C C1 C2 109.419 3.00 +JBA C1 C H1 109.546 1.50 +JBA C1 C H3 109.546 1.50 +JBA C1 C H2 109.546 1.50 +JBA H1 C H3 109.390 2.48 +JBA H1 C H2 109.390 2.48 +JBA H3 C H2 109.390 2.48 +JBA N1 C17 O2 122.879 1.50 +JBA N1 C17 C1 115.983 3.00 +JBA O2 C17 C1 121.138 2.39 +JBA O3 N1 C17 119.607 1.50 +JBA O3 N1 H17 117.948 3.00 +JBA C17 N1 H17 122.445 3.00 +JBA N1 O3 H18 108.689 1.73 +JBA C1 C2 C3 112.811 3.00 +JBA C1 C2 H5 108.039 1.50 +JBA C1 C2 H4 108.039 1.50 +JBA C3 C2 H5 108.460 1.50 +JBA C3 C2 H4 108.460 1.50 +JBA H5 C2 H4 107.599 1.64 +JBA C2 C3 O1 108.612 2.13 +JBA C2 C3 C4 114.091 2.57 +JBA C2 C3 H 108.886 2.21 +JBA O1 C3 C4 104.237 1.50 +JBA O1 C3 H 108.794 2.99 +JBA C4 C3 H 110.244 1.50 +JBA C3 O1 C5 109.631 1.50 +JBA O1 C5 N 109.784 1.50 +JBA O1 C5 O 121.595 1.50 +JBA N C5 O 128.621 1.50 +JBA C4 N C5 111.531 1.50 +JBA C4 N C6 122.486 1.50 +JBA C5 N C6 125.983 1.50 +JBA C3 C4 N 101.969 1.50 +JBA C3 C4 H6 110.939 1.50 +JBA C3 C4 H7 110.939 1.50 +JBA N C4 H6 111.806 3.00 +JBA N C4 H7 111.806 3.00 +JBA H6 C4 H7 109.247 3.00 +JBA N C6 C16 119.680 2.24 +JBA N C6 C7 119.680 2.24 +JBA C16 C6 C7 120.640 1.50 +JBA C6 C16 C15 119.789 1.50 +JBA C6 C16 H16 120.088 1.50 +JBA C15 C16 H16 120.124 1.50 +JBA C16 C15 C9 120.502 1.50 +JBA C16 C15 H15 119.580 1.50 +JBA C9 C15 H15 119.918 1.50 +JBA C15 C9 C8 118.779 1.50 +JBA C15 C9 C10 120.611 1.50 +JBA C8 C9 C10 120.611 1.50 +JBA C7 C8 C9 120.502 1.50 +JBA C7 C8 H9 119.580 1.50 +JBA C9 C8 H9 119.918 1.50 +JBA C6 C7 C8 119.789 1.50 +JBA C6 C7 H8 120.088 1.50 +JBA C8 C7 H8 120.124 1.50 +JBA C9 C10 C11 180.000 3.00 +JBA C10 C11 C12 180.000 3.00 +JBA C11 C12 C13 119.388 3.00 +JBA C11 C12 C14 119.388 3.00 +JBA C11 C12 H10 115.892 1.50 +JBA C13 C12 C14 58.993 3.00 +JBA C13 C12 H10 115.973 1.50 +JBA C14 C12 H10 115.973 1.50 +JBA C13 C14 C12 60.506 1.50 +JBA C13 C14 H13 117.797 2.46 +JBA C13 C14 H14 117.797 2.46 +JBA C12 C14 H13 117.799 1.59 +JBA C12 C14 H14 117.799 1.59 +JBA H13 C14 H14 114.685 3.00 +JBA C12 C13 C14 60.506 1.50 +JBA C12 C13 H12 117.799 1.59 +JBA C12 C13 H11 117.799 1.59 +JBA C14 C13 H12 117.797 2.46 +JBA C14 C13 H11 117.797 2.46 +JBA H12 C13 H11 114.685 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -244,29 +301,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JBA sp3_sp3_58 C1 C2 C3 O1 180.000 10.0 3 -JBA sp2_sp2_1 N C5 O1 C3 0.000 5.0 2 -JBA sp3_sp3_72 C2 C3 C4 H7 -60.000 10.0 3 -JBA sp2_sp2_4 O1 C5 N C6 180.000 5.0 2 -JBA sp2_sp3_1 C5 N C4 C3 0.000 10.0 6 -JBA sp2_sp3_3 C5 N C4 H7 -120.000 10.0 6 -JBA sp2_sp2_13 C7 C6 N C4 0.000 5.0 2 -JBA const_sp2_sp2_4 H16 C16 C6 N 0.000 5.0 2 -JBA other_tor_1 C11 C10 C9 C15 90.000 10.0 1 -JBA const_sp2_sp2_7 H15 C15 C16 C6 180.000 5.0 2 -JBA const_12 H15 C15 C9 C10 0.000 10.0 2 -JBA sp3_sp3_24 H19 C18 S C1 60.000 10.0 3 -JBA sp3_sp3_34 C C1 S O5 60.000 10.0 3 -JBA const_16 H9 C8 C9 C10 0.000 10.0 2 -JBA other_tor_3 C9 C10 C11 C12 180.000 10.0 1 -JBA const_19 H8 C7 C8 C9 180.000 10.0 2 -JBA sp3_sp3_78 C13 C12 C14 H14 60.000 10.0 3 -JBA sp3_sp3_82 H10 C12 C14 C13 -60.000 10.0 3 -JBA sp3_sp3_1 C11 C12 C13 C14 60.000 10.0 3 -JBA sp3_sp3_51 C17 C1 C2 H4 60.000 10.0 3 -JBA sp3_sp3_42 H1 C C1 C2 60.000 10.0 3 -JBA sp2_sp3_11 N1 C17 C1 C2 -120.000 10.0 6 -JBA sp2_sp3_9 N1 C17 C1 S 0.000 10.0 6 +JBA sp3_sp3_1 C1 C2 C3 O1 180.000 10.0 3 +JBA sp2_sp3_1 C2 C3 O1 C5 180.000 20.0 3 +JBA sp3_sp3_2 C2 C3 C4 N 60.000 10.0 3 +JBA sp2_sp2_1 O C5 O1 C3 180.000 5.0 1 +JBA sp2_sp2_2 O C5 N C4 180.000 5.0 1 +JBA sp2_sp3_2 C5 N C4 C3 0.000 20.0 6 +JBA sp2_sp2_3 C16 C6 N C4 180.000 5.0 2 +JBA const_0 C15 C16 C6 N 180.000 0.0 1 +JBA const_1 N C6 C7 C8 180.000 0.0 1 +JBA const_2 C9 C15 C16 C6 0.000 0.0 1 +JBA const_3 C16 C15 C9 C10 180.000 0.0 1 +JBA sp3_sp3_3 H19 C18 S O4 180.000 10.0 3 +JBA sp3_sp3_4 C17 C1 S O4 -60.000 10.0 3 +JBA const_4 C7 C8 C9 C10 180.000 0.0 1 +JBA const_5 C6 C7 C8 C9 0.000 0.0 1 +JBA sp3_sp3_5 C11 C12 C14 H13 180.000 10.0 3 +JBA sp3_sp3_6 C11 C12 C13 C14 60.000 10.0 3 +JBA sp3_sp3_7 C17 C1 C2 C3 180.000 10.0 3 +JBA sp3_sp3_8 H1 C C1 C17 180.000 10.0 3 +JBA sp2_sp3_3 N1 C17 C1 S 0.000 20.0 6 +JBA sp2_sp2_4 O2 C17 N1 O3 0.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -275,62 +331,85 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -JBA chir_1 S O4 O5 C1 both -JBA chir_2 C1 S C17 C2 negative -JBA chir_3 C3 O1 C4 C2 positive -JBA chir_4 C12 C11 C13 C14 both +JBA chir_1 C1 S C17 C2 negative +JBA chir_2 C3 O1 C4 C2 positive +JBA chir_3 S O4 O5 C1 both +JBA chir_4 C12 C11 C13 C14 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JBA plan-1 C10 0.020 -JBA plan-1 C15 0.020 -JBA plan-1 C16 0.020 -JBA plan-1 C6 0.020 -JBA plan-1 C7 0.020 -JBA plan-1 C8 0.020 -JBA plan-1 C9 0.020 -JBA plan-1 H15 0.020 -JBA plan-1 H16 0.020 -JBA plan-1 H8 0.020 -JBA plan-1 H9 0.020 -JBA plan-1 N 0.020 -JBA plan-2 C1 0.020 -JBA plan-2 C17 0.020 -JBA plan-2 N1 0.020 -JBA plan-2 O2 0.020 -JBA plan-3 C17 0.020 -JBA plan-3 H17 0.020 -JBA plan-3 N1 0.020 -JBA plan-3 O3 0.020 -JBA plan-4 C5 0.020 -JBA plan-4 N 0.020 -JBA plan-4 O 0.020 -JBA plan-4 O1 0.020 -JBA plan-5 C4 0.020 -JBA plan-5 C5 0.020 -JBA plan-5 C6 0.020 -JBA plan-5 N 0.020 +JBA plan-1 C10 0.020 +JBA plan-1 C15 0.020 +JBA plan-1 C16 0.020 +JBA plan-1 C6 0.020 +JBA plan-1 C7 0.020 +JBA plan-1 C8 0.020 +JBA plan-1 C9 0.020 +JBA plan-1 H15 0.020 +JBA plan-1 H16 0.020 +JBA plan-1 H8 0.020 +JBA plan-1 H9 0.020 +JBA plan-1 N 0.020 +JBA plan-2 C1 0.020 +JBA plan-2 C17 0.020 +JBA plan-2 N1 0.020 +JBA plan-2 O2 0.020 +JBA plan-3 C17 0.020 +JBA plan-3 H17 0.020 +JBA plan-3 N1 0.020 +JBA plan-3 O3 0.020 +JBA plan-4 C5 0.020 +JBA plan-4 N 0.020 +JBA plan-4 O 0.020 +JBA plan-4 O1 0.020 +JBA plan-5 C4 0.020 +JBA plan-5 C5 0.020 +JBA plan-5 C6 0.020 +JBA plan-5 N 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JBA ring-1 C3 NO +JBA ring-1 O1 NO +JBA ring-1 C5 NO +JBA ring-1 N NO +JBA ring-1 C4 NO +JBA ring-2 C6 YES +JBA ring-2 C16 YES +JBA ring-2 C15 YES +JBA ring-2 C9 YES +JBA ring-2 C8 YES +JBA ring-2 C7 YES +JBA ring-3 C12 NO +JBA ring-3 C14 NO +JBA ring-3 C13 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JBA SMILES ACDLabs 12.01 O=S(=O)(C)C(C)(CC3OC(N(c1ccc(cc1)C#CC2CC2)C3)=O)C(NO)=O -JBA InChI InChI 1.03 InChI=1S/C19H22N2O6S/c1-19(17(22)20-24,28(2,25)26)11-16-12-21(18(23)27-16)15-9-7-14(8-10-15)6-5-13-3-4-13/h7-10,13,16,24H,3-4,11-12H2,1-2H3,(H,20,22)/t16-,19+/m0/s1 -JBA InChIKey InChI 1.03 ZXMGACHEILAVEA-QFBILLFUSA-N -JBA SMILES_CANONICAL CACTVS 3.385 C[C@@](C[C@H]1CN(C(=O)O1)c2ccc(cc2)C#CC3CC3)(C(=O)NO)[S](C)(=O)=O -JBA SMILES CACTVS 3.385 C[C](C[CH]1CN(C(=O)O1)c2ccc(cc2)C#CC3CC3)(C(=O)NO)[S](C)(=O)=O -JBA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C[C@@](C[C@H]1CN(C(=O)O1)c2ccc(cc2)C#CC3CC3)(C(=O)NO)S(=O)(=O)C -JBA SMILES "OpenEye OEToolkits" 2.0.6 CC(CC1CN(C(=O)O1)c2ccc(cc2)C#CC3CC3)(C(=O)NO)S(=O)(=O)C +JBA SMILES ACDLabs 12.01 "O=S(=O)(C)C(C)(CC3OC(N(c1ccc(cc1)C#CC2CC2)C3)=O)C(NO)=O" +JBA InChI InChI 1.03 "InChI=1S/C19H22N2O6S/c1-19(17(22)20-24,28(2,25)26)11-16-12-21(18(23)27-16)15-9-7-14(8-10-15)6-5-13-3-4-13/h7-10,13,16,24H,3-4,11-12H2,1-2H3,(H,20,22)/t16-,19+/m0/s1" +JBA InChIKey InChI 1.03 ZXMGACHEILAVEA-QFBILLFUSA-N +JBA SMILES_CANONICAL CACTVS 3.385 "C[C@@](C[C@H]1CN(C(=O)O1)c2ccc(cc2)C#CC3CC3)(C(=O)NO)[S](C)(=O)=O" +JBA SMILES CACTVS 3.385 "C[C](C[CH]1CN(C(=O)O1)c2ccc(cc2)C#CC3CC3)(C(=O)NO)[S](C)(=O)=O" +JBA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@](C[C@H]1CN(C(=O)O1)c2ccc(cc2)C#CC3CC3)(C(=O)NO)S(=O)(=O)C" +JBA SMILES "OpenEye OEToolkits" 2.0.6 "CC(CC1CN(C(=O)O1)c2ccc(cc2)C#CC3CC3)(C(=O)NO)S(=O)(=O)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JBA acedrg 243 "dictionary generator" -JBA acedrg_database 11 "data source" -JBA rdkit 2017.03.2 "Chemoinformatics tool" -JBA refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JBA acedrg 326 "dictionary generator" +JBA acedrg_database 12 "data source" +JBA rdkit 2023.03.3 "Chemoinformatics tool" +JBA servalcat 0.4.120 'optimization tool' diff --git a/j/JBW.cif b/j/JBW.cif index e723dc5f5..3c9f35f29 100644 --- a/j/JBW.cif +++ b/j/JBW.cif @@ -7,106 +7,149 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JBW JBW 5-(4-cyano-2-methyl-1H-benzimidazol-1-yl)-N-cyclopropylthiophene-2-carboxamide NON-POLYMER 37 23 . +JBW JBW "5-(4-cyano-2-methyl-1H-benzimidazol-1-yl)-N-cyclopropylthiophene-2-carboxamide" NON-POLYMER 37 23 . data_comp_JBW loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JBW O O O 0 51.293 5.264 20.618 -JBW C13 C C 0 51.430 4.755 19.504 -JBW N3 N NH1 0 50.385 4.523 18.690 -JBW C14 C CH1 0 49.028 4.427 19.188 -JBW C16 C CH2 0 48.204 3.261 18.761 -JBW C15 C CH2 0 48.707 3.344 20.159 -JBW C12 C CR5 0 52.774 4.404 19.006 -JBW C11 C CR15 0 53.170 3.799 17.849 -JBW C10 C CR15 0 54.596 3.658 17.782 -JBW S S S2 0 54.092 4.775 19.965 -JBW C9 C CR5 0 55.222 4.164 18.915 -JBW N2 N NR5 0 56.591 4.207 19.195 -JBW C1 C CR5 0 57.415 3.100 19.287 -JBW C C CH3 0 56.961 1.700 19.099 -JBW C3 C CR56 0 57.384 5.330 19.434 -JBW C4 C CR16 0 57.101 6.692 19.470 -JBW C5 C CR16 0 58.143 7.560 19.741 -JBW C6 C CR16 0 59.436 7.101 19.972 -JBW C7 C CR6 0 59.719 5.731 19.936 -JBW C2 C CR56 0 58.667 4.843 19.661 -JBW N N NRD5 0 58.648 3.456 19.562 -JBW C8 C CSP 0 61.062 5.274 20.177 -JBW N1 N NSP 0 62.150 4.961 20.371 -JBW H3 H H 0 50.522 4.452 17.832 -JBW H14 H H 0 48.552 5.283 19.307 -JBW H161 H H 0 47.251 3.411 18.611 -JBW H162 H H 0 48.620 2.606 18.167 -JBW H151 H H 0 48.060 3.545 20.864 -JBW H152 H H 0 49.429 2.740 20.420 -JBW H11 H H 0 52.583 3.509 17.172 -JBW H10 H H 0 55.048 3.263 17.056 -JBW HC1 H H 0 57.700 1.092 19.262 -JBW HC2 H H 0 56.642 1.580 18.190 -JBW HC3 H H 0 56.241 1.504 19.720 -JBW H4 H H 0 56.230 7.014 19.315 -JBW H5 H H 0 57.972 8.486 19.770 -JBW H6 H H 0 60.120 7.711 20.153 +JBW O O O O 0 51.270 5.373 20.507 +JBW C13 C13 C C 0 51.407 4.670 19.501 +JBW N3 N3 N NH1 0 50.361 4.225 18.774 +JBW C14 C14 C CH1 0 48.961 4.453 19.054 +JBW C16 C16 C CH2 0 48.014 3.386 18.745 +JBW C15 C15 C CH2 0 48.281 3.766 20.149 +JBW C12 C12 C CR5 0 52.773 4.279 19.057 +JBW C11 C11 C CR15 0 53.228 3.506 17.983 +JBW C10 C10 C CR15 0 54.640 3.368 17.938 +JBW S S S S2 0 54.139 4.800 19.935 +JBW C9 C9 C CR5 0 55.299 4.073 18.898 +JBW N2 N2 N NH0 0 56.689 4.119 19.184 +JBW C1 C1 C CR5 0 57.629 3.105 19.063 +JBW C C C CH3 0 57.325 1.686 18.752 +JBW C3 C3 C CR56 0 57.407 5.286 19.516 +JBW C4 C4 C CR16 0 57.038 6.606 19.725 +JBW C5 C5 C CR16 0 58.035 7.501 20.060 +JBW C6 C6 C CR16 0 59.376 7.104 20.188 +JBW C7 C7 C CR6 0 59.755 5.809 19.995 +JBW C2 C2 C CR56 0 58.732 4.881 19.643 +JBW N N N N20 0 58.826 3.531 19.381 +JBW C8 C8 C CSP 0 61.117 5.376 20.112 +JBW N1 N1 N NSP 0 62.203 5.031 20.206 +JBW H3 H3 H H 0 50.517 3.768 18.049 +JBW H14 H14 H H 0 48.636 5.370 18.868 +JBW H161 H161 H H 0 48.375 2.534 18.426 +JBW H162 H162 H H 0 47.152 3.639 18.359 +JBW H151 H151 H H 0 47.570 4.242 20.622 +JBW H152 H152 H H 0 48.806 3.150 20.698 +JBW H11 H11 H H 0 52.665 3.103 17.358 +JBW H10 H10 H H 0 55.075 2.899 17.264 +JBW HC1 HC1 H H 0 58.041 1.121 19.084 +JBW HC2 HC2 H H 0 57.245 1.575 17.790 +JBW HC3 HC3 H H 0 56.491 1.430 19.179 +JBW H4 H4 H H 0 56.146 6.888 19.642 +JBW H5 H5 H H 0 57.808 8.399 20.204 +JBW H6 H6 H H 0 60.024 7.744 20.417 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JBW O O(CC[5a]N) +JBW C13 C(C[5a]C[5a]S[5a])(NC[3]H)(O) +JBW N3 N(C[3]C[3]2H)(CC[5a]O)(H) +JBW C14 C[3](C[3]C[3]HH)2(NCH)(H) +JBW C16 C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2 +JBW C15 C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2 +JBW C12 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|H<1>,1|N<3>} +JBW C11 C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|N<3>} +JBW C10 C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H){3|C<3>} +JBW S S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C){2|C<3>,2|H<1>} +JBW C9 C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,3|C<3>} +JBW N2 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(C[5a]N[5a]C){2|H<1>,4|C<3>} +JBW C1 C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(CH3){1|S<2>,3|C<3>} +JBW C C(C[5a]N[5a]2)(H)3 +JBW C3 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]2){1|C<2>,1|C<4>,1|H<1>,1|S<2>,2|C<3>} +JBW C4 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +JBW C5 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|N<3>} +JBW C6 C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +JBW C7 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(CN){1|H<1>,1|N<3>,2|C<3>} +JBW C2 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>} +JBW N N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<2>,3|C<3>} +JBW C8 C(C[6a]C[5a,6a]C[6a])(N) +JBW N1 N(CC[6a]) +JBW H3 H(NC[3]C) +JBW H14 H(C[3]C[3]2N) +JBW H161 H(C[3]C[3]2H) +JBW H162 H(C[3]C[3]2H) +JBW H151 H(C[3]C[3]2H) +JBW H152 H(C[3]C[3]2H) +JBW H11 H(C[5a]C[5a]2) +JBW H10 H(C[5a]C[5a]2) +JBW HC1 H(CC[5a]HH) +JBW HC2 H(CC[5a]HH) +JBW HC3 H(CC[5a]HH) +JBW H4 H(C[6a]C[5a,6a]C[6a]) +JBW H5 H(C[6a]C[6a]2) +JBW H6 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JBW O C13 DOUBLE n 1.231 0.0100 1.231 0.0100 -JBW C13 N3 SINGLE n 1.340 0.0100 1.340 0.0100 -JBW C13 C12 SINGLE n 1.467 0.0127 1.467 0.0127 -JBW N3 C14 SINGLE n 1.443 0.0200 1.443 0.0200 -JBW C14 C16 SINGLE n 1.490 0.0100 1.490 0.0100 -JBW C14 C15 SINGLE n 1.490 0.0100 1.490 0.0100 -JBW C16 C15 SINGLE n 1.486 0.0159 1.486 0.0159 -JBW C12 C11 DOUBLE y 1.352 0.0140 1.352 0.0140 -JBW C12 S SINGLE y 1.695 0.0200 1.695 0.0200 -JBW C11 C10 SINGLE y 1.400 0.0176 1.400 0.0176 -JBW C10 C9 DOUBLE y 1.380 0.0177 1.380 0.0177 -JBW S C9 SINGLE y 1.695 0.0200 1.695 0.0200 -JBW C9 N2 SINGLE n 1.395 0.0153 1.395 0.0153 -JBW N2 C1 SINGLE y 1.378 0.0101 1.378 0.0101 -JBW N2 C3 SINGLE y 1.400 0.0117 1.400 0.0117 -JBW C1 C SINGLE n 1.483 0.0100 1.483 0.0100 -JBW C1 N DOUBLE y 1.307 0.0100 1.307 0.0100 -JBW C3 C4 DOUBLE y 1.389 0.0100 1.389 0.0100 -JBW C3 C2 SINGLE y 1.395 0.0100 1.395 0.0100 -JBW C4 C5 SINGLE y 1.378 0.0100 1.378 0.0100 -JBW C5 C6 DOUBLE y 1.385 0.0100 1.385 0.0100 -JBW C6 C7 SINGLE y 1.391 0.0136 1.391 0.0136 -JBW C7 C2 DOUBLE y 1.395 0.0199 1.395 0.0199 -JBW C7 C8 SINGLE n 1.439 0.0100 1.439 0.0100 -JBW C2 N SINGLE y 1.391 0.0100 1.391 0.0100 -JBW C8 N1 TRIPLE n 1.149 0.0200 1.149 0.0200 -JBW N3 H3 SINGLE n 1.016 0.0100 0.872 0.0200 -JBW C14 H14 SINGLE n 1.089 0.0100 0.987 0.0159 -JBW C16 H161 SINGLE n 1.089 0.0100 0.977 0.0155 -JBW C16 H162 SINGLE n 1.089 0.0100 0.977 0.0155 -JBW C15 H151 SINGLE n 1.089 0.0100 0.977 0.0155 -JBW C15 H152 SINGLE n 1.089 0.0100 0.977 0.0155 -JBW C11 H11 SINGLE n 1.082 0.0130 0.942 0.0154 -JBW C10 H10 SINGLE n 1.082 0.0130 0.942 0.0153 -JBW C HC1 SINGLE n 1.089 0.0100 0.971 0.0200 -JBW C HC2 SINGLE n 1.089 0.0100 0.971 0.0200 -JBW C HC3 SINGLE n 1.089 0.0100 0.971 0.0200 -JBW C4 H4 SINGLE n 1.082 0.0130 0.941 0.0154 -JBW C5 H5 SINGLE n 1.082 0.0130 0.942 0.0176 -JBW C6 H6 SINGLE n 1.082 0.0130 0.934 0.0100 +JBW O C13 DOUBLE n 1.232 0.0107 1.232 0.0107 +JBW C13 N3 SINGLE n 1.341 0.0107 1.341 0.0107 +JBW C13 C12 SINGLE n 1.477 0.0148 1.477 0.0148 +JBW N3 C14 SINGLE n 1.441 0.0100 1.441 0.0100 +JBW C14 C16 SINGLE n 1.455 0.0200 1.455 0.0200 +JBW C14 C15 SINGLE n 1.455 0.0200 1.455 0.0200 +JBW C16 C15 SINGLE n 1.484 0.0200 1.484 0.0200 +JBW C12 C11 DOUBLE y 1.386 0.0200 1.386 0.0200 +JBW C12 S SINGLE y 1.719 0.0158 1.719 0.0158 +JBW C11 C10 SINGLE y 1.389 0.0200 1.389 0.0200 +JBW C10 C9 DOUBLE y 1.355 0.0100 1.355 0.0100 +JBW S C9 SINGLE y 1.721 0.0100 1.721 0.0100 +JBW C9 N2 SINGLE n 1.411 0.0100 1.411 0.0100 +JBW N2 C1 SINGLE y 1.378 0.0100 1.378 0.0100 +JBW N2 C3 SINGLE y 1.402 0.0123 1.402 0.0123 +JBW C1 C SINGLE n 1.483 0.0100 1.483 0.0100 +JBW C1 N DOUBLE y 1.308 0.0100 1.308 0.0100 +JBW C3 C4 DOUBLE y 1.383 0.0100 1.383 0.0100 +JBW C3 C2 SINGLE y 1.395 0.0100 1.395 0.0100 +JBW C4 C5 SINGLE y 1.378 0.0115 1.378 0.0115 +JBW C5 C6 DOUBLE y 1.405 0.0163 1.405 0.0163 +JBW C6 C7 SINGLE y 1.365 0.0100 1.365 0.0100 +JBW C7 C2 DOUBLE y 1.427 0.0100 1.427 0.0100 +JBW C7 C8 SINGLE n 1.434 0.0100 1.434 0.0100 +JBW C2 N SINGLE y 1.389 0.0172 1.389 0.0172 +JBW C8 N1 TRIPLE n 1.143 0.0100 1.143 0.0100 +JBW N3 H3 SINGLE n 1.013 0.0120 0.871 0.0200 +JBW C14 H14 SINGLE n 1.092 0.0100 0.990 0.0200 +JBW C16 H161 SINGLE n 1.092 0.0100 0.978 0.0132 +JBW C16 H162 SINGLE n 1.092 0.0100 0.978 0.0132 +JBW C15 H151 SINGLE n 1.092 0.0100 0.978 0.0132 +JBW C15 H152 SINGLE n 1.092 0.0100 0.978 0.0132 +JBW C11 H11 SINGLE n 1.085 0.0150 0.933 0.0153 +JBW C10 H10 SINGLE n 1.085 0.0150 0.930 0.0100 +JBW C HC1 SINGLE n 1.092 0.0100 0.971 0.0200 +JBW C HC2 SINGLE n 1.092 0.0100 0.971 0.0200 +JBW C HC3 SINGLE n 1.092 0.0100 0.971 0.0200 +JBW C4 H4 SINGLE n 1.085 0.0150 0.941 0.0112 +JBW C5 H5 SINGLE n 1.085 0.0150 0.938 0.0110 +JBW C6 H6 SINGLE n 1.085 0.0150 0.939 0.0104 loop_ _chem_comp_angle.comp_id @@ -115,75 +158,75 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JBW O C13 N3 122.826 1.58 -JBW O C13 C12 120.561 1.72 -JBW N3 C13 C12 116.598 1.50 -JBW C13 N3 C14 121.907 2.85 -JBW C13 N3 H3 118.774 2.02 -JBW C14 N3 H3 119.320 1.50 -JBW N3 C14 C16 118.171 2.10 -JBW N3 C14 C15 118.171 2.10 -JBW N3 C14 H14 116.114 1.50 -JBW C16 C14 C15 60.272 1.50 -JBW C16 C14 H14 116.756 1.50 -JBW C15 C14 H14 116.756 1.50 -JBW C14 C16 C15 60.005 1.50 -JBW C14 C16 H161 117.644 1.50 -JBW C14 C16 H162 117.644 1.50 -JBW C15 C16 H161 117.795 1.50 -JBW C15 C16 H162 117.795 1.50 -JBW H161 C16 H162 115.138 1.50 -JBW C14 C15 C16 60.005 1.50 -JBW C14 C15 H151 117.644 1.50 -JBW C14 C15 H152 117.644 1.50 -JBW C16 C15 H151 117.795 1.50 -JBW C16 C15 H152 117.795 1.50 -JBW H151 C15 H152 115.138 1.50 -JBW C13 C12 C11 131.799 3.00 -JBW C13 C12 S 119.736 3.00 -JBW C11 C12 S 108.465 3.00 -JBW C12 C11 C10 106.966 1.50 -JBW C12 C11 H11 126.870 1.56 -JBW C10 C11 H11 126.164 1.50 -JBW C11 C10 C9 107.639 1.50 -JBW C11 C10 H10 125.796 1.50 -JBW C9 C10 H10 126.565 1.50 -JBW C12 S C9 108.465 3.00 -JBW C10 C9 S 108.465 3.00 -JBW C10 C9 N2 127.915 3.00 -JBW S C9 N2 123.620 3.00 -JBW C9 N2 C1 123.006 2.13 -JBW C9 N2 C3 129.464 3.00 -JBW C1 N2 C3 107.530 1.50 -JBW N2 C1 C 124.401 1.50 -JBW N2 C1 N 109.847 1.50 -JBW C C1 N 125.752 1.50 -JBW C1 C HC1 109.621 1.50 -JBW C1 C HC2 109.621 1.50 -JBW C1 C HC3 109.621 1.50 -JBW HC1 C HC2 109.308 2.38 -JBW HC1 C HC3 109.308 2.38 -JBW HC2 C HC3 109.308 2.38 -JBW N2 C3 C4 131.405 1.50 -JBW N2 C3 C2 106.884 1.50 -JBW C4 C3 C2 121.711 1.50 -JBW C3 C4 C5 117.644 1.50 -JBW C3 C4 H4 121.319 1.50 -JBW C5 C4 H4 121.036 1.50 -JBW C4 C5 C6 121.062 1.50 -JBW C4 C5 H5 119.354 1.50 -JBW C6 C5 H5 119.584 1.50 -JBW C5 C6 C7 119.902 1.50 -JBW C5 C6 H6 120.093 1.50 -JBW C7 C6 H6 120.005 1.50 -JBW C6 C7 C2 118.384 1.50 -JBW C6 C7 C8 119.653 1.50 -JBW C2 C7 C8 121.963 2.65 -JBW C3 C2 C7 121.296 2.05 -JBW C3 C2 N 109.681 1.50 -JBW C7 C2 N 129.023 2.25 -JBW C1 N C2 106.058 1.50 -JBW C7 C8 N1 177.968 1.50 +JBW O C13 N3 122.984 2.42 +JBW O C13 C12 121.054 1.86 +JBW N3 C13 C12 115.962 2.42 +JBW C13 N3 C14 123.611 3.00 +JBW C13 N3 H3 118.989 3.00 +JBW C14 N3 H3 117.400 3.00 +JBW N3 C14 C16 119.498 3.00 +JBW N3 C14 C15 119.498 3.00 +JBW N3 C14 H14 115.481 1.50 +JBW C16 C14 C15 60.786 1.86 +JBW C16 C14 H14 115.302 2.37 +JBW C15 C14 H14 115.302 2.37 +JBW C14 C16 C15 59.607 1.50 +JBW C14 C16 H161 117.784 1.50 +JBW C14 C16 H162 117.784 1.50 +JBW C15 C16 H161 117.837 1.50 +JBW C15 C16 H162 117.837 1.50 +JBW H161 C16 H162 114.989 1.50 +JBW C14 C15 C16 59.607 1.50 +JBW C14 C15 H151 117.784 1.50 +JBW C14 C15 H152 117.784 1.50 +JBW C16 C15 H151 117.837 1.50 +JBW C16 C15 H152 117.837 1.50 +JBW H151 C15 H152 114.989 1.50 +JBW C13 C12 C11 130.750 3.00 +JBW C13 C12 S 120.231 3.00 +JBW C11 C12 S 109.020 1.50 +JBW C12 C11 C10 110.878 1.50 +JBW C12 C11 H11 125.381 1.83 +JBW C10 C11 H11 123.741 1.50 +JBW C11 C10 C9 111.338 1.50 +JBW C11 C10 H10 124.290 1.50 +JBW C9 C10 H10 124.372 1.50 +JBW C12 S C9 98.904 1.50 +JBW C10 C9 S 109.860 1.50 +JBW C10 C9 N2 128.529 1.50 +JBW S C9 N2 121.611 1.50 +JBW C9 N2 C1 126.361 3.00 +JBW C9 N2 C3 126.298 2.54 +JBW C1 N2 C3 107.341 1.50 +JBW N2 C1 C 124.265 1.50 +JBW N2 C1 N 110.126 1.60 +JBW C C1 N 125.609 1.50 +JBW C1 C HC1 109.469 1.50 +JBW C1 C HC2 109.469 1.50 +JBW C1 C HC3 109.469 1.50 +JBW HC1 C HC2 109.274 3.00 +JBW HC1 C HC3 109.274 3.00 +JBW HC2 C HC3 109.274 3.00 +JBW N2 C3 C4 132.025 1.65 +JBW N2 C3 C2 106.281 1.50 +JBW C4 C3 C2 121.695 1.50 +JBW C3 C4 C5 116.702 1.50 +JBW C3 C4 H4 121.827 1.50 +JBW C5 C4 H4 121.471 1.50 +JBW C4 C5 C6 121.223 1.50 +JBW C4 C5 H5 119.287 1.50 +JBW C6 C5 H5 119.490 1.50 +JBW C5 C6 C7 121.508 1.50 +JBW C5 C6 H6 119.162 1.50 +JBW C7 C6 H6 119.330 1.50 +JBW C6 C7 C2 117.535 1.50 +JBW C6 C7 C8 122.344 1.50 +JBW C2 C7 C8 120.122 1.50 +JBW C3 C2 C7 121.337 3.00 +JBW C3 C2 N 109.778 1.50 +JBW C7 C2 N 128.885 3.00 +JBW C1 N C2 106.474 1.50 +JBW C7 C8 N1 180.000 3.00 loop_ _chem_comp_tor.comp_id @@ -195,29 +238,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JBW sp2_sp2_9 C10 C9 N2 C1 180.000 5.0 2 -JBW const_20 C C1 N C2 180.000 10.0 2 -JBW sp2_sp3_9 N2 C1 C HC3 30.000 10.0 6 -JBW sp2_sp3_10 N C1 C HC1 -30.000 10.0 6 -JBW const_22 C7 C2 N C1 180.000 10.0 2 -JBW const_31 C3 C4 C5 C6 0.000 10.0 2 -JBW const_26 N C2 C3 N2 0.000 10.0 2 -JBW const_33 H4 C4 C5 C6 180.000 10.0 2 -JBW const_37 H5 C5 C6 C7 180.000 10.0 2 -JBW const_42 H6 C6 C7 C8 0.000 10.0 2 -JBW const_46 N C2 C7 C8 0.000 10.0 2 -JBW other_tor_1 C10 C11 C12 C13 90.000 10.0 1 -JBW const_23 C7 C2 C3 C4 0.000 10.0 2 -JBW sp2_sp2_5 C11 C12 C13 N3 180.000 5.0 2 -JBW sp2_sp2_8 S C12 C13 O 180.000 5.0 2 -JBW sp2_sp3_4 H3 N3 C14 C15 180.000 10.0 6 -JBW sp3_sp3_1 N3 C14 C16 C15 60.000 10.0 3 -JBW sp3_sp3_25 H14 C14 C15 C16 -60.000 10.0 3 -JBW const_sp2_sp2_2 C10 C11 C12 C13 180.000 5.0 2 -JBW sp2_sp2_11 S C9 N2 C1 0.000 5.0 2 -JBW const_sp2_sp2_5 C9 C10 C11 C12 0.000 5.0 2 -JBW const_sp2_sp2_9 C11 C10 C9 S 0.000 5.0 2 -JBW const_13 C10 C9 S C12 0.000 10.0 2 +JBW sp2_sp2_1 C10 C9 N2 C1 180.000 5.0 2 +JBW const_0 C C1 N2 C9 0.000 0.0 1 +JBW sp2_sp3_1 N2 C1 C HC1 150.000 20.0 6 +JBW sp2_sp3_2 N2 C1 C HC2 -90.000 20.0 6 +JBW const_1 C C1 N C2 180.000 0.0 1 +JBW const_2 N2 C3 C4 C5 180.000 0.0 1 +JBW const_3 C7 C2 C3 N2 180.000 0.0 1 +JBW const_4 C3 C4 C5 C6 0.000 0.0 1 +JBW const_5 C4 C5 C6 C7 0.000 0.0 1 +JBW const_6 C5 C6 C7 C8 180.000 0.0 1 +JBW const_7 C3 C2 C7 C8 180.000 0.0 1 +JBW const_8 C3 C2 N C1 0.000 0.0 1 +JBW sp2_sp2_2 O C13 N3 C14 0.000 5.0 2 +JBW sp2_sp2_3 C11 C12 C13 O 0.000 5.0 2 +JBW sp2_sp3_3 C13 N3 C14 C16 120.000 20.0 6 +JBW sp3_sp3_1 N3 C14 C16 C15 60.000 10.0 3 +JBW sp3_sp3_2 N3 C14 C15 H151 180.000 10.0 3 +JBW const_9 C10 C11 C12 C13 180.000 0.0 1 +JBW sp2_sp2_4 C10 C9 N2 C1 180.000 5.0 2 +JBW const_10 C9 C10 C11 C12 0.000 0.0 1 +JBW const_11 C11 C10 C9 S 0.000 0.0 1 +JBW const_12 C10 C9 S C12 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -234,38 +276,69 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JBW plan-1 C 0.020 -JBW plan-1 C1 0.020 -JBW plan-1 C2 0.020 -JBW plan-1 C3 0.020 -JBW plan-1 C4 0.020 -JBW plan-1 C5 0.020 -JBW plan-1 C6 0.020 -JBW plan-1 C7 0.020 -JBW plan-1 C8 0.020 -JBW plan-1 C9 0.020 -JBW plan-1 H4 0.020 -JBW plan-1 H5 0.020 -JBW plan-1 H6 0.020 -JBW plan-1 N 0.020 -JBW plan-1 N2 0.020 -JBW plan-2 C10 0.020 -JBW plan-2 C11 0.020 -JBW plan-2 C12 0.020 -JBW plan-2 C13 0.020 -JBW plan-2 C9 0.020 -JBW plan-2 H10 0.020 -JBW plan-2 H11 0.020 -JBW plan-2 N2 0.020 -JBW plan-2 S 0.020 -JBW plan-3 C12 0.020 -JBW plan-3 C13 0.020 -JBW plan-3 N3 0.020 -JBW plan-3 O 0.020 +JBW plan-1 C10 0.020 +JBW plan-1 C11 0.020 +JBW plan-1 C12 0.020 +JBW plan-1 C13 0.020 +JBW plan-1 C9 0.020 +JBW plan-1 H10 0.020 +JBW plan-1 H11 0.020 +JBW plan-1 N2 0.020 +JBW plan-1 S 0.020 +JBW plan-2 C 0.020 +JBW plan-2 C1 0.020 +JBW plan-2 C2 0.020 +JBW plan-2 C3 0.020 +JBW plan-2 C4 0.020 +JBW plan-2 C7 0.020 +JBW plan-2 C9 0.020 +JBW plan-2 N 0.020 +JBW plan-2 N2 0.020 +JBW plan-3 C2 0.020 +JBW plan-3 C3 0.020 +JBW plan-3 C4 0.020 +JBW plan-3 C5 0.020 +JBW plan-3 C6 0.020 +JBW plan-3 C7 0.020 +JBW plan-3 C8 0.020 +JBW plan-3 H4 0.020 +JBW plan-3 H5 0.020 +JBW plan-3 H6 0.020 +JBW plan-3 N 0.020 +JBW plan-3 N2 0.020 +JBW plan-4 C12 0.020 JBW plan-4 C13 0.020 -JBW plan-4 C14 0.020 -JBW plan-4 H3 0.020 -JBW plan-4 N3 0.020 +JBW plan-4 N3 0.020 +JBW plan-4 O 0.020 +JBW plan-5 C13 0.020 +JBW plan-5 C14 0.020 +JBW plan-5 H3 0.020 +JBW plan-5 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JBW ring-1 C12 YES +JBW ring-1 C11 YES +JBW ring-1 C10 YES +JBW ring-1 S YES +JBW ring-1 C9 YES +JBW ring-2 N2 YES +JBW ring-2 C1 YES +JBW ring-2 C3 YES +JBW ring-2 C2 YES +JBW ring-2 N YES +JBW ring-3 C3 YES +JBW ring-3 C4 YES +JBW ring-3 C5 YES +JBW ring-3 C6 YES +JBW ring-3 C7 YES +JBW ring-3 C2 YES +JBW ring-4 C14 NO +JBW ring-4 C16 NO +JBW ring-4 C15 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -273,20 +346,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JBW SMILES ACDLabs 12.01 N#Cc4c3nc(n(c1sc(cc1)C(=O)NC2CC2)c3ccc4)C -JBW InChI InChI 1.03 InChI=1S/C17H14N4OS/c1-10-19-16-11(9-18)3-2-4-13(16)21(10)15-8-7-14(23-15)17(22)20-12-5-6-12/h2-4,7-8,12H,5-6H2,1H3,(H,20,22) -JBW InChIKey InChI 1.03 XRXYHTFKWSMTFI-UHFFFAOYSA-N -JBW SMILES_CANONICAL CACTVS 3.385 Cc1nc2c(cccc2n1c3sc(cc3)C(=O)NC4CC4)C#N -JBW SMILES CACTVS 3.385 Cc1nc2c(cccc2n1c3sc(cc3)C(=O)NC4CC4)C#N -JBW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 Cc1nc2c(cccc2n1c3ccc(s3)C(=O)NC4CC4)C#N -JBW SMILES "OpenEye OEToolkits" 1.7.6 Cc1nc2c(cccc2n1c3ccc(s3)C(=O)NC4CC4)C#N +JBW SMILES ACDLabs 12.01 "N#Cc4c3nc(n(c1sc(cc1)C(=O)NC2CC2)c3ccc4)C" +JBW InChI InChI 1.03 "InChI=1S/C17H14N4OS/c1-10-19-16-11(9-18)3-2-4-13(16)21(10)15-8-7-14(23-15)17(22)20-12-5-6-12/h2-4,7-8,12H,5-6H2,1H3,(H,20,22)" +JBW InChIKey InChI 1.03 XRXYHTFKWSMTFI-UHFFFAOYSA-N +JBW SMILES_CANONICAL CACTVS 3.385 "Cc1nc2c(cccc2n1c3sc(cc3)C(=O)NC4CC4)C#N" +JBW SMILES CACTVS 3.385 "Cc1nc2c(cccc2n1c3sc(cc3)C(=O)NC4CC4)C#N" +JBW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1nc2c(cccc2n1c3ccc(s3)C(=O)NC4CC4)C#N" +JBW SMILES "OpenEye OEToolkits" 1.7.6 "Cc1nc2c(cccc2n1c3ccc(s3)C(=O)NC4CC4)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JBW acedrg 243 "dictionary generator" -JBW acedrg_database 11 "data source" -JBW rdkit 2017.03.2 "Chemoinformatics tool" -JBW refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JBW acedrg 326 "dictionary generator" +JBW acedrg_database 12 "data source" +JBW rdkit 2023.03.3 "Chemoinformatics tool" +JBW servalcat 0.4.120 'optimization tool' diff --git a/j/JCK.cif b/j/JCK.cif index c9a33ffb4..c86347baf 100644 --- a/j/JCK.cif +++ b/j/JCK.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,141 +7,202 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JCK JCK 5-azanyl-3-[1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile NON-POLYMER 54 30 . -# +JCK JCK "5-azanyl-3-[1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile" NON-POLYMER 54 30 . + data_comp_JCK -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JCK C10 C CR16 0 -24.008 -18.966 11.259 -JCK C13 C CR15 0 -25.942 -22.035 10.931 -JCK C15 C CH2 0 -24.244 -23.894 10.953 -JCK C17 C CR16 0 -23.066 -23.625 8.754 -JCK C20 C CH2 0 -19.574 -24.413 7.532 -JCK C22 C CH2 0 -17.891 -23.045 6.417 -JCK C24 C CH2 0 -17.793 -21.207 7.944 -JCK C26 C CR16 0 -20.754 -24.771 9.731 -JCK C28 C CR5 0 -19.450 -19.113 10.826 -JCK N01 N NH2 0 -16.968 -18.973 11.067 -JCK C02 C CR5 0 -18.204 -19.450 11.364 -JCK N03 N NR5 0 -18.427 -20.395 12.295 -JCK N04 N NRD5 0 -19.749 -20.684 12.388 -JCK C05 C CR5 0 -20.371 -19.900 11.496 -JCK C06 C CR6 0 -21.837 -20.018 11.379 -JCK C07 C CR16 0 -22.425 -21.276 11.261 -JCK C08 C CR56 0 -23.809 -21.385 11.144 -JCK C09 C CR56 0 -24.617 -20.227 11.139 -JCK C11 C CR16 0 -22.637 -18.875 11.375 -JCK C12 C CR15 0 -25.965 -20.679 11.004 -JCK N14 N NR5 0 -24.644 -22.490 11.019 -JCK C16 C CR6 0 -23.048 -24.105 10.056 -JCK C18 C CR16 0 -21.951 -23.744 7.941 -JCK C19 C CR6 0 -20.795 -24.343 8.411 -JCK N21 N NT 0 -19.043 -23.070 7.280 -JCK C23 C CH2 0 -17.376 -21.628 6.548 -JCK C25 C CH2 0 -18.604 -22.374 8.466 -JCK C27 C CR16 0 -21.870 -24.655 10.545 -JCK C29 C CSP 0 -19.698 -18.154 9.808 -JCK N30 N NSP 0 -19.892 -17.353 9.008 -JCK H1 H H 0 -24.538 -18.190 11.259 -JCK H2 H H 0 -26.689 -22.581 10.839 -JCK H3 H H 0 -24.995 -24.424 10.616 -JCK H4 H H 0 -24.033 -24.208 11.856 -JCK H5 H H 0 -23.849 -23.227 8.414 -JCK H6 H H 0 -19.807 -24.832 6.684 -JCK H7 H H 0 -18.888 -24.954 7.964 -JCK H8 H H 0 -17.216 -23.696 6.712 -JCK H9 H H 0 -18.143 -23.245 5.488 -JCK H10 H H 0 -18.335 -20.393 7.915 -JCK H11 H H 0 -17.011 -21.047 8.509 -JCK H12 H H 0 -19.968 -25.164 10.070 -JCK H13 H H 0 -16.260 -19.370 11.390 -JCK H14 H H 0 -16.885 -18.270 10.554 -JCK H15 H H 0 -17.825 -20.796 12.799 -JCK H16 H H 0 -21.876 -22.032 11.265 -JCK H17 H H 0 -22.239 -18.033 11.454 -JCK H18 H H 0 -26.731 -20.136 10.973 -JCK H19 H H 0 -21.987 -23.432 7.053 -JCK H21 H H 0 -17.780 -21.046 5.874 -JCK H22 H H 0 -16.403 -21.600 6.452 -JCK H23 H H 0 -19.370 -22.052 8.993 -JCK H24 H H 0 -18.054 -22.959 9.033 -JCK H25 H H 0 -21.831 -24.961 11.435 +JCK C10 C1 C CR16 0 -23.307 -18.297 10.974 +JCK C13 C2 C CR15 0 -25.136 -21.295 10.060 +JCK C15 C3 C CH2 0 -23.742 -23.195 10.944 +JCK C17 C4 C CR16 0 -23.142 -23.984 8.642 +JCK C20 C5 C CH2 0 -19.957 -25.252 7.022 +JCK C22 C6 C CH2 0 -19.038 -24.752 4.755 +JCK C24 C7 C CH2 0 -18.054 -22.593 5.231 +JCK C26 C8 C CR16 0 -20.529 -24.471 9.361 +JCK C28 C9 C CR5 0 -19.417 -18.317 13.377 +JCK N01 N1 N NH2 0 -17.242 -18.313 14.617 +JCK C02 C10 C CR5 0 -18.281 -18.877 13.967 +JCK N03 N2 N NH1 0 -18.389 -20.208 13.769 +JCK N04 N3 N N20 0 -19.523 -20.512 13.096 +JCK C05 C11 C CR5 0 -20.170 -19.361 12.833 +JCK C06 C12 C CR6 0 -21.457 -19.439 12.104 +JCK C07 C13 C CR16 0 -22.043 -20.662 11.812 +JCK C08 C14 C CR56 0 -23.251 -20.709 11.121 +JCK C09 C15 C CR56 0 -23.896 -19.533 10.693 +JCK C11 C16 C CR16 0 -22.118 -18.260 11.656 +JCK C12 C17 C CR15 0 -25.090 -19.942 10.025 +JCK N14 N4 N NH0 0 -24.031 -21.783 10.727 +JCK C16 C18 C CR6 0 -22.747 -23.742 9.945 +JCK C18 C19 C CR16 0 -22.245 -24.472 7.709 +JCK C19 C20 C CR6 0 -20.928 -24.725 8.057 +JCK N21 N5 N N30 0 -19.536 -24.233 6.045 +JCK C23 C21 C CH2 0 -18.424 -23.534 4.094 +JCK C25 C22 C CH2 0 -18.491 -23.294 6.503 +JCK C27 C23 C CR16 0 -21.429 -23.982 10.292 +JCK C29 C24 C CSP 0 -19.658 -16.915 13.385 +JCK N30 N6 N NSP 0 -19.850 -15.789 13.391 +JCK H1 H1 H H 0 -23.723 -17.502 10.694 +JCK H2 H2 H H 0 -25.814 -21.823 9.694 +JCK H3 H3 H H 0 -23.392 -23.313 11.851 +JCK H4 H4 H H 0 -24.576 -23.705 10.877 +JCK H5 H5 H H 0 -24.036 -23.820 8.388 +JCK H6 H6 H H 0 -19.163 -25.614 7.474 +JCK H7 H7 H H 0 -20.388 -25.995 6.544 +JCK H8 H8 H H 0 -18.372 -25.456 4.886 +JCK H9 H9 H H 0 -19.771 -25.108 4.222 +JCK H10 H10 H H 0 -18.516 -21.736 5.133 +JCK H11 H11 H H 0 -17.089 -22.429 5.242 +JCK H12 H12 H H 0 -19.635 -24.635 9.617 +JCK H13 H13 H H 0 -16.602 -18.820 14.930 +JCK H14 H14 H H 0 -17.213 -17.447 14.721 +JCK H15 H15 H H 0 -17.814 -20.819 14.035 +JCK H16 H16 H H 0 -21.627 -21.457 12.097 +JCK H17 H17 H H 0 -21.735 -17.422 11.835 +JCK H18 H18 H H 0 -25.730 -19.376 9.631 +JCK H19 H19 H H 0 -22.535 -24.637 6.825 +JCK H21 H21 H H 0 -19.067 -23.108 3.490 +JCK H22 H22 H H 0 -17.629 -23.784 3.580 +JCK H23 H23 H H 0 -17.743 -23.766 6.918 +JCK H24 H24 H H 0 -18.857 -22.660 7.144 +JCK H25 H25 H H 0 -21.142 -23.818 11.176 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JCK C10 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +JCK C13 C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>} +JCK C15 C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2 +JCK C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +JCK C20 C(C[6a]C[6a]2)(N[5]C[5]2)(H)2 +JCK C22 C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>} +JCK C24 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<4>,2|H<1>} +JCK C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +JCK C28 C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(CN){1|H<1>,2|C<3>} +JCK N01 N(C[5a]C[5a]N[5a])(H)2 +JCK C02 C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NHH){1|C<3>} +JCK N03 N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H){1|C<2>,1|C<3>} +JCK N04 N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|C<2>,1|N<3>,2|C<3>} +JCK C05 C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,2|C<3>,3|H<1>} +JCK C06 C[6a](C[5a]C[5a]N[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H){1|C<2>,1|H<1>,2|C<3>,2|N<3>} +JCK C07 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[5a]C[6a])(H){1|C<4>,1|H<1>,1|N<2>,4|C<3>} +JCK C08 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>} +JCK C09 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>} +JCK C11 C[6a](C[6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +JCK C12 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>} +JCK N14 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH){2|C<3>,2|H<1>} +JCK C16 C[6a](C[6a]C[6a]H)2(CN[5a]HH){1|C<3>,2|H<1>} +JCK C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +JCK C19 C[6a](C[6a]C[6a]H)2(CN[5]HH){1|C<3>,2|H<1>} +JCK N21 N[5](C[5]C[5]HH)2(CC[6a]HH){4|H<1>} +JCK C23 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<4>,2|H<1>} +JCK C25 C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{4|H<1>} +JCK C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +JCK C29 C(C[5a]C[5a]2)(N) +JCK N30 N(CC[5a]) +JCK H1 H(C[6a]C[5a,6a]C[6a]) +JCK H2 H(C[5a]C[5a]N[5a]) +JCK H3 H(CC[6a]N[5a]H) +JCK H4 H(CC[6a]N[5a]H) +JCK H5 H(C[6a]C[6a]2) +JCK H6 H(CC[6a]N[5]H) +JCK H7 H(CC[6a]N[5]H) +JCK H8 H(C[5]C[5]N[5]H) +JCK H9 H(C[5]C[5]N[5]H) +JCK H10 H(C[5]C[5]2H) +JCK H11 H(C[5]C[5]2H) +JCK H12 H(C[6a]C[6a]2) +JCK H13 H(NC[5a]H) +JCK H14 H(NC[5a]H) +JCK H15 H(N[5a]C[5a]N[5a]) +JCK H16 H(C[6a]C[5a,6a]C[6a]) +JCK H17 H(C[6a]C[6a]2) +JCK H18 H(C[5a]C[5a,6a]C[5a]) +JCK H19 H(C[6a]C[6a]2) +JCK H21 H(C[5]C[5]2H) +JCK H22 H(C[5]C[5]2H) +JCK H23 H(C[5]C[5]N[5]H) +JCK H24 H(C[5]C[5]N[5]H) +JCK H25 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JCK C22 C23 SINGLE n 1.514 0.0158 1.514 0.0158 -JCK C22 N21 SINGLE n 1.440 0.0100 1.440 0.0100 -JCK C24 C23 SINGLE n 1.518 0.0200 1.518 0.0200 -JCK C20 N21 SINGLE n 1.450 0.0200 1.450 0.0200 -JCK N21 C25 SINGLE n 1.440 0.0100 1.440 0.0100 -JCK C20 C19 SINGLE n 1.508 0.0100 1.508 0.0100 -JCK C24 C25 SINGLE n 1.514 0.0158 1.514 0.0158 -JCK C18 C19 SINGLE y 1.381 0.0129 1.381 0.0129 -JCK C17 C18 DOUBLE y 1.384 0.0100 1.384 0.0100 -JCK C26 C19 DOUBLE y 1.381 0.0129 1.381 0.0129 -JCK C17 C16 SINGLE y 1.385 0.0100 1.385 0.0100 -JCK C26 C27 SINGLE y 1.384 0.0100 1.384 0.0100 -JCK C16 C27 DOUBLE y 1.385 0.0100 1.385 0.0100 -JCK C15 C16 SINGLE n 1.510 0.0100 1.510 0.0100 -JCK C13 C12 DOUBLE y 1.356 0.0149 1.356 0.0149 -JCK C13 N14 SINGLE y 1.377 0.0100 1.377 0.0100 -JCK C09 C12 SINGLE y 1.431 0.0170 1.431 0.0170 -JCK C15 N14 SINGLE n 1.456 0.0100 1.456 0.0100 -JCK C08 N14 SINGLE y 1.383 0.0100 1.383 0.0100 -JCK C08 C09 SINGLE y 1.412 0.0100 1.412 0.0100 -JCK C10 C09 DOUBLE y 1.401 0.0100 1.401 0.0100 -JCK C07 C08 DOUBLE y 1.387 0.0100 1.387 0.0100 -JCK C10 C11 SINGLE y 1.373 0.0102 1.373 0.0102 -JCK C06 C07 SINGLE y 1.391 0.0100 1.391 0.0100 -JCK C06 C11 DOUBLE y 1.391 0.0100 1.391 0.0100 -JCK C05 C06 SINGLE n 1.473 0.0100 1.473 0.0100 -JCK N04 C05 DOUBLE y 1.340 0.0100 1.340 0.0100 -JCK C28 C05 SINGLE y 1.399 0.0200 1.399 0.0200 -JCK N03 N04 SINGLE y 1.352 0.0100 1.352 0.0100 -JCK C28 C29 SINGLE n 1.420 0.0100 1.420 0.0100 -JCK C28 C02 DOUBLE y 1.408 0.0200 1.408 0.0200 -JCK C29 N30 TRIPLE n 1.149 0.0200 1.149 0.0200 -JCK C02 N03 SINGLE y 1.342 0.0116 1.342 0.0116 -JCK N01 C02 SINGLE n 1.357 0.0178 1.357 0.0178 -JCK C10 H1 SINGLE n 1.082 0.0130 0.940 0.0143 -JCK C13 H2 SINGLE n 1.082 0.0130 0.930 0.0100 -JCK C15 H3 SINGLE n 1.089 0.0100 0.979 0.0121 -JCK C15 H4 SINGLE n 1.089 0.0100 0.979 0.0121 -JCK C17 H5 SINGLE n 1.082 0.0130 0.942 0.0167 -JCK C20 H6 SINGLE n 1.089 0.0100 0.974 0.0143 -JCK C20 H7 SINGLE n 1.089 0.0100 0.974 0.0143 -JCK C22 H8 SINGLE n 1.089 0.0100 0.983 0.0122 -JCK C22 H9 SINGLE n 1.089 0.0100 0.983 0.0122 -JCK C24 H10 SINGLE n 1.089 0.0100 0.978 0.0105 -JCK C24 H11 SINGLE n 1.089 0.0100 0.978 0.0105 -JCK C26 H12 SINGLE n 1.082 0.0130 0.942 0.0167 -JCK N01 H13 SINGLE n 1.016 0.0100 0.874 0.0200 -JCK N01 H14 SINGLE n 1.016 0.0100 0.874 0.0200 -JCK N03 H15 SINGLE n 1.016 0.0100 0.881 0.0200 -JCK C07 H16 SINGLE n 1.082 0.0130 0.937 0.0100 -JCK C11 H17 SINGLE n 1.082 0.0130 0.935 0.0100 -JCK C12 H18 SINGLE n 1.082 0.0130 0.939 0.0147 -JCK C18 H19 SINGLE n 1.082 0.0130 0.942 0.0167 -JCK C23 H21 SINGLE n 1.089 0.0100 0.978 0.0105 -JCK C23 H22 SINGLE n 1.089 0.0100 0.978 0.0105 -JCK C25 H23 SINGLE n 1.089 0.0100 0.983 0.0122 -JCK C25 H24 SINGLE n 1.089 0.0100 0.983 0.0122 -JCK C27 H25 SINGLE n 1.082 0.0130 0.942 0.0167 +JCK C22 C23 SINGLE n 1.516 0.0139 1.516 0.0139 +JCK C22 N21 SINGLE n 1.467 0.0132 1.467 0.0132 +JCK C24 C23 SINGLE n 1.518 0.0200 1.518 0.0200 +JCK C20 N21 SINGLE n 1.463 0.0100 1.463 0.0100 +JCK N21 C25 SINGLE n 1.467 0.0132 1.467 0.0132 +JCK C20 C19 SINGLE n 1.512 0.0100 1.512 0.0100 +JCK C24 C25 SINGLE n 1.516 0.0139 1.516 0.0139 +JCK C18 C19 SINGLE y 1.386 0.0100 1.386 0.0100 +JCK C17 C18 DOUBLE y 1.384 0.0132 1.384 0.0132 +JCK C26 C19 DOUBLE y 1.386 0.0100 1.386 0.0100 +JCK C17 C16 SINGLE y 1.383 0.0103 1.383 0.0103 +JCK C26 C27 SINGLE y 1.384 0.0132 1.384 0.0132 +JCK C16 C27 DOUBLE y 1.383 0.0103 1.383 0.0103 +JCK C15 C16 SINGLE n 1.511 0.0100 1.511 0.0100 +JCK C13 C12 DOUBLE y 1.355 0.0117 1.355 0.0117 +JCK C13 N14 SINGLE y 1.379 0.0100 1.379 0.0100 +JCK C09 C12 SINGLE y 1.430 0.0125 1.430 0.0125 +JCK C15 N14 SINGLE n 1.457 0.0100 1.457 0.0100 +JCK C08 N14 SINGLE y 1.382 0.0100 1.382 0.0100 +JCK C08 C09 SINGLE y 1.410 0.0100 1.410 0.0100 +JCK C10 C09 DOUBLE y 1.400 0.0136 1.400 0.0136 +JCK C07 C08 DOUBLE y 1.391 0.0100 1.391 0.0100 +JCK C10 C11 SINGLE y 1.371 0.0121 1.371 0.0121 +JCK C06 C07 SINGLE y 1.372 0.0170 1.372 0.0170 +JCK C06 C11 DOUBLE y 1.414 0.0178 1.414 0.0178 +JCK C05 C06 SINGLE n 1.469 0.0100 1.469 0.0100 +JCK N04 C05 DOUBLE y 1.337 0.0141 1.337 0.0141 +JCK C28 C05 SINGLE y 1.384 0.0166 1.384 0.0166 +JCK N03 N04 SINGLE y 1.349 0.0148 1.349 0.0148 +JCK C28 C29 SINGLE n 1.422 0.0102 1.422 0.0102 +JCK C28 C02 DOUBLE y 1.408 0.0200 1.408 0.0200 +JCK C29 N30 TRIPLE n 1.142 0.0107 1.142 0.0107 +JCK C02 N03 SINGLE y 1.352 0.0100 1.352 0.0100 +JCK N01 C02 SINGLE n 1.346 0.0200 1.346 0.0200 +JCK C10 H1 SINGLE n 1.085 0.0150 0.940 0.0139 +JCK C13 H2 SINGLE n 1.085 0.0150 0.934 0.0100 +JCK C15 H3 SINGLE n 1.092 0.0100 0.979 0.0122 +JCK C15 H4 SINGLE n 1.092 0.0100 0.979 0.0122 +JCK C17 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +JCK C20 H6 SINGLE n 1.092 0.0100 0.982 0.0100 +JCK C20 H7 SINGLE n 1.092 0.0100 0.982 0.0100 +JCK C22 H8 SINGLE n 1.092 0.0100 0.973 0.0200 +JCK C22 H9 SINGLE n 1.092 0.0100 0.973 0.0200 +JCK C24 H10 SINGLE n 1.092 0.0100 0.979 0.0200 +JCK C24 H11 SINGLE n 1.092 0.0100 0.979 0.0200 +JCK C26 H12 SINGLE n 1.085 0.0150 0.944 0.0143 +JCK N01 H13 SINGLE n 1.013 0.0120 0.874 0.0200 +JCK N01 H14 SINGLE n 1.013 0.0120 0.874 0.0200 +JCK N03 H15 SINGLE n 1.013 0.0120 0.881 0.0200 +JCK C07 H16 SINGLE n 1.085 0.0150 0.942 0.0103 +JCK C11 H17 SINGLE n 1.085 0.0150 0.940 0.0101 +JCK C12 H18 SINGLE n 1.085 0.0150 0.941 0.0100 +JCK C18 H19 SINGLE n 1.085 0.0150 0.944 0.0143 +JCK C23 H21 SINGLE n 1.092 0.0100 0.979 0.0200 +JCK C23 H22 SINGLE n 1.092 0.0100 0.979 0.0200 +JCK C25 H23 SINGLE n 1.092 0.0100 0.973 0.0200 +JCK C25 H24 SINGLE n 1.092 0.0100 0.973 0.0200 +JCK C27 H25 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -150,107 +210,108 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JCK C09 C10 C11 119.206 1.50 -JCK C09 C10 H1 120.035 1.50 -JCK C11 C10 H1 120.759 1.50 -JCK C12 C13 N14 109.459 1.50 -JCK C12 C13 H2 125.609 1.50 -JCK N14 C13 H2 124.932 1.50 -JCK C16 C15 N14 113.593 1.50 -JCK C16 C15 H3 108.961 1.50 -JCK C16 C15 H4 108.961 1.50 -JCK N14 C15 H3 108.730 1.50 -JCK N14 C15 H4 108.730 1.50 -JCK H3 C15 H4 107.872 1.50 -JCK C18 C17 C16 120.765 1.50 -JCK C18 C17 H5 119.598 1.50 -JCK C16 C17 H5 119.637 1.50 -JCK N21 C20 C19 112.586 1.63 -JCK N21 C20 H6 108.834 1.50 -JCK N21 C20 H7 108.834 1.50 -JCK C19 C20 H6 109.085 1.50 -JCK C19 C20 H7 109.085 1.50 -JCK H6 C20 H7 107.959 1.50 -JCK C23 C22 N21 104.312 1.50 -JCK C23 C22 H8 111.171 1.50 -JCK C23 C22 H9 111.171 1.50 -JCK N21 C22 H8 111.070 1.50 -JCK N21 C22 H9 111.070 1.50 -JCK H8 C22 H9 108.998 1.50 -JCK C23 C24 C25 104.440 1.79 -JCK C23 C24 H10 110.800 1.50 -JCK C23 C24 H11 110.800 1.50 -JCK C25 C24 H10 110.793 1.50 -JCK C25 C24 H11 110.793 1.50 -JCK H10 C24 H11 108.899 1.50 -JCK C19 C26 C27 120.698 1.50 -JCK C19 C26 H12 119.686 1.50 -JCK C27 C26 H12 119.616 1.50 -JCK C05 C28 C29 125.904 2.48 -JCK C05 C28 C02 108.896 3.00 -JCK C29 C28 C02 125.200 2.00 -JCK C02 N01 H13 119.832 1.50 -JCK C02 N01 H14 119.832 1.50 -JCK H13 N01 H14 120.336 1.50 -JCK C28 C02 N03 106.281 2.30 -JCK C28 C02 N01 130.132 1.60 -JCK N03 C02 N01 123.588 1.50 -JCK N04 N03 C02 108.785 1.50 -JCK N04 N03 H15 123.091 3.00 -JCK C02 N03 H15 128.125 3.00 -JCK C05 N04 N03 104.362 1.50 -JCK C06 C05 N04 117.233 1.50 -JCK C06 C05 C28 131.090 2.53 -JCK N04 C05 C28 111.677 3.00 -JCK C07 C06 C11 119.675 1.64 -JCK C07 C06 C05 120.136 1.61 -JCK C11 C06 C05 120.189 1.50 -JCK C08 C07 C06 119.509 1.58 -JCK C08 C07 H16 121.094 1.50 -JCK C06 C07 H16 119.396 1.50 -JCK N14 C08 C09 107.957 1.50 -JCK N14 C08 C07 130.180 1.50 -JCK C09 C08 C07 121.863 1.50 -JCK C12 C09 C08 106.590 1.50 -JCK C12 C09 C10 134.178 1.50 -JCK C08 C09 C10 119.232 1.50 -JCK C10 C11 C06 120.515 1.50 -JCK C10 C11 H17 119.560 1.50 -JCK C06 C11 H17 119.925 1.50 -JCK C13 C12 C09 107.653 1.50 -JCK C13 C12 H18 126.126 1.50 -JCK C09 C12 H18 126.220 1.50 -JCK C13 N14 C15 125.679 1.50 -JCK C13 N14 C08 108.340 1.50 -JCK C15 N14 C08 125.980 1.50 -JCK C17 C16 C27 118.531 1.50 -JCK C17 C16 C15 120.734 1.50 -JCK C27 C16 C15 120.734 1.50 -JCK C19 C18 C17 120.698 1.50 -JCK C19 C18 H19 119.686 1.50 -JCK C17 C18 H19 119.616 1.50 -JCK C20 C19 C18 120.729 1.50 -JCK C20 C19 C26 120.729 1.50 -JCK C18 C19 C26 118.543 1.50 -JCK C22 N21 C20 113.127 1.50 -JCK C22 N21 C25 103.876 1.50 -JCK C20 N21 C25 113.127 1.50 -JCK C22 C23 C24 104.440 1.79 -JCK C22 C23 H21 110.793 1.50 -JCK C22 C23 H22 110.793 1.50 -JCK C24 C23 H21 110.800 1.50 -JCK C24 C23 H22 110.800 1.50 -JCK H21 C23 H22 108.899 1.50 -JCK N21 C25 C24 104.312 1.50 -JCK N21 C25 H23 111.070 1.50 -JCK N21 C25 H24 111.070 1.50 -JCK C24 C25 H23 111.171 1.50 -JCK C24 C25 H24 111.171 1.50 -JCK H23 C25 H24 108.998 1.50 -JCK C26 C27 C16 120.765 1.50 -JCK C26 C27 H25 119.598 1.50 -JCK C16 C27 H25 119.637 1.50 -JCK C28 C29 N30 178.257 1.50 +JCK C09 C10 C11 118.911 1.50 +JCK C09 C10 H1 120.252 1.50 +JCK C11 C10 H1 120.837 1.50 +JCK C12 C13 N14 109.626 1.50 +JCK C12 C13 H2 125.481 1.83 +JCK N14 C13 H2 124.893 1.50 +JCK C16 C15 N14 113.436 1.50 +JCK C16 C15 H3 108.901 1.50 +JCK C16 C15 H4 108.901 1.50 +JCK N14 C15 H3 108.828 1.50 +JCK N14 C15 H4 108.828 1.50 +JCK H3 C15 H4 107.841 1.50 +JCK C18 C17 C16 120.757 1.50 +JCK C18 C17 H5 119.605 1.50 +JCK C16 C17 H5 119.638 1.50 +JCK N21 C20 C19 114.479 2.51 +JCK N21 C20 H6 108.803 1.50 +JCK N21 C20 H7 108.803 1.50 +JCK C19 C20 H6 109.041 1.50 +JCK C19 C20 H7 109.041 1.50 +JCK H6 C20 H7 107.948 1.50 +JCK C23 C22 N21 103.920 1.50 +JCK C23 C22 H8 111.194 1.50 +JCK C23 C22 H9 111.194 1.50 +JCK N21 C22 H8 110.787 1.50 +JCK N21 C22 H9 110.787 1.50 +JCK H8 C22 H9 109.021 1.88 +JCK C23 C24 C25 104.651 3.00 +JCK C23 C24 H10 110.771 1.50 +JCK C23 C24 H11 110.771 1.50 +JCK C25 C24 H10 110.794 1.50 +JCK C25 C24 H11 110.794 1.50 +JCK H10 C24 H11 108.871 1.50 +JCK C19 C26 C27 120.599 1.50 +JCK C19 C26 H12 119.741 1.50 +JCK C27 C26 H12 119.659 1.50 +JCK C05 C28 C29 124.876 3.00 +JCK C05 C28 C02 109.347 3.00 +JCK C29 C28 C02 125.777 3.00 +JCK C02 N01 H13 119.669 1.50 +JCK C02 N01 H14 119.669 1.50 +JCK H13 N01 H14 120.661 3.00 +JCK C28 C02 N03 105.482 1.50 +JCK C28 C02 N01 131.349 1.50 +JCK N03 C02 N01 123.169 1.50 +JCK N04 N03 C02 109.898 1.50 +JCK N04 N03 H15 123.829 3.00 +JCK C02 N03 H15 126.273 1.50 +JCK C05 N04 N03 104.750 1.50 +JCK C06 C05 N04 118.509 1.90 +JCK C06 C05 C28 130.968 3.00 +JCK N04 C05 C28 110.522 3.00 +JCK C07 C06 C11 119.107 1.50 +JCK C07 C06 C05 120.645 1.50 +JCK C11 C06 C05 120.248 1.59 +JCK C08 C07 C06 119.501 2.56 +JCK C08 C07 H16 120.900 1.50 +JCK C06 C07 H16 119.599 1.50 +JCK N14 C08 C09 107.894 1.50 +JCK N14 C08 C07 130.373 2.15 +JCK C09 C08 C07 121.734 1.50 +JCK C12 C09 C08 106.549 1.50 +JCK C12 C09 C10 134.462 2.47 +JCK C08 C09 C10 118.989 1.50 +JCK C10 C11 C06 121.757 1.50 +JCK C10 C11 H17 118.969 1.50 +JCK C06 C11 H17 119.274 1.50 +JCK C13 C12 C09 107.717 1.50 +JCK C13 C12 H18 126.082 1.50 +JCK C09 C12 H18 126.201 1.50 +JCK C13 N14 C15 125.622 2.04 +JCK C13 N14 C08 108.214 1.50 +JCK C15 N14 C08 126.164 1.50 +JCK C17 C16 C27 118.635 1.50 +JCK C17 C16 C15 120.682 2.37 +JCK C27 C16 C15 120.682 2.37 +JCK C19 C18 C17 120.599 1.50 +JCK C19 C18 H19 119.741 1.50 +JCK C17 C18 H19 119.659 1.50 +JCK C20 C19 C18 120.674 1.99 +JCK C20 C19 C26 120.674 1.99 +JCK C18 C19 C26 118.651 1.50 +JCK C22 N21 C20 113.100 1.89 +JCK C22 N21 C25 104.763 3.00 +JCK C20 N21 C25 113.100 1.89 +JCK C22 C23 C24 104.651 3.00 +JCK C22 C23 H21 110.794 1.50 +JCK C22 C23 H22 110.794 1.50 +JCK C24 C23 H21 110.771 1.50 +JCK C24 C23 H22 110.771 1.50 +JCK H21 C23 H22 108.871 1.50 +JCK N21 C25 C24 103.920 1.50 +JCK N21 C25 H23 110.787 1.50 +JCK N21 C25 H24 110.787 1.50 +JCK C24 C25 H23 111.194 1.50 +JCK C24 C25 H24 111.194 1.50 +JCK H23 C25 H24 109.021 1.88 +JCK C26 C27 C16 120.757 1.50 +JCK C26 C27 H25 119.605 1.50 +JCK C16 C27 H25 119.638 1.50 +JCK C28 C29 N30 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -261,39 +322,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JCK const_15 C12 C09 C10 C11 180.000 10.0 2 -JCK const_73 C09 C10 C11 C06 0.000 10.0 2 -JCK const_11 N01 C02 N03 N04 180.000 10.0 2 -JCK const_sp2_sp2_7 C02 N03 N04 C05 0.000 5.0 2 -JCK const_sp2_sp2_6 C06 C05 N04 N03 180.000 5.0 2 -JCK sp2_sp2_3 N04 C05 C06 C07 0.000 5.0 2 -JCK const_25 C11 C06 C07 C08 0.000 10.0 2 -JCK const_29 C07 C06 C11 C10 0.000 10.0 2 -JCK const_22 C06 C07 C08 N14 180.000 10.0 2 -JCK const_17 N14 C08 C09 C12 0.000 10.0 2 -JCK const_42 C09 C08 N14 C15 180.000 10.0 2 -JCK const_37 C08 C09 C12 C13 0.000 10.0 2 -JCK const_33 C09 C12 C13 N14 0.000 10.0 2 -JCK const_70 C12 C13 N14 C15 180.000 10.0 2 -JCK const_63 C15 C16 C27 C26 180.000 10.0 2 -JCK const_50 C17 C18 C19 C20 180.000 10.0 2 -JCK sp3_sp3_29 C24 C25 N21 C20 60.000 10.0 3 -JCK sp2_sp3_14 C13 N14 C15 C16 -90.000 10.0 6 -JCK sp2_sp3_8 C17 C16 C15 N14 -90.000 10.0 6 -JCK const_67 C15 C16 C17 C18 180.000 10.0 2 -JCK const_45 C16 C17 C18 C19 0.000 10.0 2 -JCK sp2_sp3_2 C18 C19 C20 N21 -90.000 10.0 6 -JCK sp3_sp3_41 C19 C20 N21 C22 -60.000 10.0 3 -JCK sp3_sp3_35 C23 C22 N21 C20 -60.000 10.0 3 -JCK sp3_sp3_1 N21 C22 C23 C24 60.000 10.0 3 -JCK sp3_sp3_10 C22 C23 C24 C25 -60.000 10.0 3 -JCK sp3_sp3_19 C23 C24 C25 N21 60.000 10.0 3 -JCK const_55 C20 C19 C26 C27 180.000 10.0 2 -JCK const_57 C19 C26 C27 C16 0.000 10.0 2 -JCK const_80 N01 C02 C28 C29 0.000 10.0 2 -JCK const_sp2_sp2_4 C06 C05 C28 C29 0.000 5.0 2 -JCK other_tor_1 N30 C29 C28 C05 90.000 10.0 1 -JCK sp2_sp2_5 C28 C02 N01 H13 180.000 5.0 2 +JCK const_0 C12 C09 C10 C11 180.000 0.0 1 +JCK const_1 C09 C10 C11 C06 0.000 0.0 1 +JCK const_2 N01 C02 N03 N04 180.000 0.0 1 +JCK const_3 C02 N03 N04 C05 0.000 0.0 1 +JCK const_4 C06 C05 N04 N03 180.000 0.0 1 +JCK sp2_sp2_1 N04 C05 C06 C07 0.000 5.0 2 +JCK const_5 C11 C06 C07 C08 0.000 0.0 1 +JCK const_6 C07 C06 C11 C10 0.000 0.0 1 +JCK const_7 C06 C07 C08 N14 180.000 0.0 1 +JCK const_8 N14 C08 C09 C12 0.000 0.0 1 +JCK const_9 C09 C08 N14 C15 180.000 0.0 1 +JCK const_10 C08 C09 C12 C13 0.000 0.0 1 +JCK const_11 C09 C12 C13 N14 0.000 0.0 1 +JCK const_12 C12 C13 N14 C15 180.000 0.0 1 +JCK const_13 C15 C16 C27 C26 180.000 0.0 1 +JCK const_14 C17 C18 C19 C20 180.000 0.0 1 +JCK sp3_sp3_1 C24 C25 N21 C20 60.000 10.0 3 +JCK sp2_sp3_1 C13 N14 C15 C16 -90.000 20.0 6 +JCK sp2_sp3_2 C17 C16 C15 N14 -90.000 20.0 6 +JCK const_15 C15 C16 C17 C18 180.000 0.0 1 +JCK const_16 C16 C17 C18 C19 0.000 0.0 1 +JCK sp2_sp3_3 C18 C19 C20 N21 -90.000 20.0 6 +JCK sp3_sp3_2 C19 C20 N21 C22 -60.000 10.0 3 +JCK sp3_sp3_3 C23 C22 N21 C20 -60.000 10.0 3 +JCK sp3_sp3_4 N21 C22 C23 C24 60.000 10.0 3 +JCK sp3_sp3_5 C22 C23 C24 C25 -60.000 10.0 3 +JCK sp3_sp3_6 C23 C24 C25 N21 60.000 10.0 3 +JCK const_17 C20 C19 C26 C27 180.000 0.0 1 +JCK const_18 C19 C26 C27 C16 0.000 0.0 1 +JCK const_19 N01 C02 C28 C29 0.000 0.0 1 +JCK const_20 C06 C05 C28 C29 0.000 0.0 1 +JCK sp2_sp2_2 C28 C02 N01 H13 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -302,71 +363,113 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -JCK chir_1 N21 C20 C22 C25 both +JCK chir_1 N21 C20 C22 C25 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JCK plan-1 C05 0.020 -JCK plan-1 C06 0.020 -JCK plan-1 C07 0.020 -JCK plan-1 C08 0.020 -JCK plan-1 C09 0.020 -JCK plan-1 C10 0.020 -JCK plan-1 C11 0.020 -JCK plan-1 C12 0.020 -JCK plan-1 C13 0.020 -JCK plan-1 C15 0.020 -JCK plan-1 H1 0.020 -JCK plan-1 H16 0.020 -JCK plan-1 H17 0.020 -JCK plan-1 H18 0.020 -JCK plan-1 H2 0.020 -JCK plan-1 N14 0.020 -JCK plan-2 C02 0.020 -JCK plan-2 C05 0.020 -JCK plan-2 C06 0.020 -JCK plan-2 C28 0.020 -JCK plan-2 C29 0.020 -JCK plan-2 H15 0.020 -JCK plan-2 N01 0.020 -JCK plan-2 N03 0.020 -JCK plan-2 N04 0.020 -JCK plan-3 C15 0.020 -JCK plan-3 C16 0.020 -JCK plan-3 C17 0.020 -JCK plan-3 C18 0.020 -JCK plan-3 C19 0.020 -JCK plan-3 C20 0.020 -JCK plan-3 C26 0.020 -JCK plan-3 C27 0.020 -JCK plan-3 H12 0.020 -JCK plan-3 H19 0.020 -JCK plan-3 H25 0.020 -JCK plan-3 H5 0.020 -JCK plan-4 C02 0.020 -JCK plan-4 H13 0.020 -JCK plan-4 H14 0.020 -JCK plan-4 N01 0.020 +JCK plan-1 C05 0.020 +JCK plan-1 C06 0.020 +JCK plan-1 C07 0.020 +JCK plan-1 C08 0.020 +JCK plan-1 C09 0.020 +JCK plan-1 C10 0.020 +JCK plan-1 C11 0.020 +JCK plan-1 C12 0.020 +JCK plan-1 H1 0.020 +JCK plan-1 H16 0.020 +JCK plan-1 H17 0.020 +JCK plan-1 N14 0.020 +JCK plan-2 C02 0.020 +JCK plan-2 C05 0.020 +JCK plan-2 C06 0.020 +JCK plan-2 C28 0.020 +JCK plan-2 C29 0.020 +JCK plan-2 H15 0.020 +JCK plan-2 N01 0.020 +JCK plan-2 N03 0.020 +JCK plan-2 N04 0.020 +JCK plan-3 C07 0.020 +JCK plan-3 C08 0.020 +JCK plan-3 C09 0.020 +JCK plan-3 C10 0.020 +JCK plan-3 C12 0.020 +JCK plan-3 C13 0.020 +JCK plan-3 C15 0.020 +JCK plan-3 H18 0.020 +JCK plan-3 H2 0.020 +JCK plan-3 N14 0.020 +JCK plan-4 C15 0.020 +JCK plan-4 C16 0.020 +JCK plan-4 C17 0.020 +JCK plan-4 C18 0.020 +JCK plan-4 C19 0.020 +JCK plan-4 C20 0.020 +JCK plan-4 C26 0.020 +JCK plan-4 C27 0.020 +JCK plan-4 H12 0.020 +JCK plan-4 H19 0.020 +JCK plan-4 H25 0.020 +JCK plan-4 H5 0.020 +JCK plan-5 C02 0.020 +JCK plan-5 H13 0.020 +JCK plan-5 H14 0.020 +JCK plan-5 N01 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JCK ring-1 C10 YES +JCK ring-1 C06 YES +JCK ring-1 C07 YES +JCK ring-1 C08 YES +JCK ring-1 C09 YES +JCK ring-1 C11 YES +JCK ring-2 C28 YES +JCK ring-2 C02 YES +JCK ring-2 N03 YES +JCK ring-2 N04 YES +JCK ring-2 C05 YES +JCK ring-3 C13 YES +JCK ring-3 C08 YES +JCK ring-3 C09 YES +JCK ring-3 C12 YES +JCK ring-3 N14 YES +JCK ring-4 C17 YES +JCK ring-4 C26 YES +JCK ring-4 C16 YES +JCK ring-4 C18 YES +JCK ring-4 C19 YES +JCK ring-4 C27 YES +JCK ring-5 C22 NO +JCK ring-5 C24 NO +JCK ring-5 N21 NO +JCK ring-5 C23 NO +JCK ring-5 C25 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JCK InChI InChI 1.03 InChI=1S/C24H24N6/c25-14-21-23(27-28-24(21)26)20-8-7-19-9-12-30(22(19)13-20)16-18-5-3-17(4-6-18)15-29-10-1-2-11-29/h3-9,12-13H,1-2,10-11,15-16H2,(H3,26,27,28) -JCK InChIKey InChI 1.03 IWWBYCSSMDZNIG-UHFFFAOYSA-N -JCK SMILES_CANONICAL CACTVS 3.385 Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCCC5)cc4)c3c2)c1C#N -JCK SMILES CACTVS 3.385 Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCCC5)cc4)c3c2)c1C#N -JCK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(ccc1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N)CN5CCCC5 -JCK SMILES "OpenEye OEToolkits" 2.0.7 c1cc(ccc1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N)CN5CCCC5 +JCK InChI InChI 1.03 "InChI=1S/C24H24N6/c25-14-21-23(27-28-24(21)26)20-8-7-19-9-12-30(22(19)13-20)16-18-5-3-17(4-6-18)15-29-10-1-2-11-29/h3-9,12-13H,1-2,10-11,15-16H2,(H3,26,27,28)" +JCK InChIKey InChI 1.03 IWWBYCSSMDZNIG-UHFFFAOYSA-N +JCK SMILES_CANONICAL CACTVS 3.385 "Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCCC5)cc4)c3c2)c1C#N" +JCK SMILES CACTVS 3.385 "Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCCC5)cc4)c3c2)c1C#N" +JCK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N)CN5CCCC5" +JCK SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N)CN5CCCC5" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JCK acedrg 243 "dictionary generator" -JCK acedrg_database 11 "data source" -JCK rdkit 2017.03.2 "Chemoinformatics tool" -JCK refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JCK acedrg 326 "dictionary generator" +JCK acedrg_database 12 "data source" +JCK rdkit 2023.03.3 "Chemoinformatics tool" +JCK servalcat 0.4.120 'optimization tool' diff --git a/j/JD2.cif b/j/JD2.cif index 71bfbd275..bd5fce18b 100644 --- a/j/JD2.cif +++ b/j/JD2.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,108 +7,153 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JD2 JD2 5-azanyl-3-[1-(pyridin-2-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile NON-POLYMER 38 24 . -# +JD2 JD2 "5-azanyl-3-[1-(pyridin-2-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile" NON-POLYMER 38 24 . + data_comp_JD2 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JD2 C10 C CR56 0 -23.232 21.003 -11.396 -JD2 C13 C CR6 0 -22.682 23.438 -9.155 -JD2 C15 C CR16 0 -23.000 23.699 -6.894 -JD2 C17 C CR16 0 -20.800 23.319 -7.687 -JD2 C20 C CR15 0 -25.395 20.424 -10.947 -JD2 C21 C CR16 0 -21.925 20.854 -11.843 -JD2 C22 C CR5 0 -19.248 18.410 -12.717 -JD2 N01 N NH2 0 -16.921 18.146 -13.575 -JD2 C02 C CR5 0 -18.102 18.796 -13.416 -JD2 N03 N NR5 0 -18.361 20.003 -13.950 -JD2 N04 N NRD5 0 -19.614 20.415 -13.635 -JD2 C05 C CR5 0 -20.150 19.446 -12.879 -JD2 C06 C CR6 0 -21.531 19.635 -12.395 -JD2 C07 C CR16 0 -22.447 18.585 -12.490 -JD2 C08 C CR16 0 -23.745 18.724 -12.047 -JD2 C09 C CR56 0 -24.162 19.944 -11.490 -JD2 N11 N NT 0 -23.882 22.078 -10.822 -JD2 C12 C CH2 0 -23.308 23.389 -10.528 -JD2 N14 N NRD6 0 -23.527 23.652 -8.132 -JD2 C16 C CR16 0 -21.654 23.539 -6.628 -JD2 C18 C CR16 0 -21.317 23.265 -8.973 -JD2 C19 C CR15 0 -25.195 21.707 -10.553 -JD2 C23 C CSP 0 -19.423 17.200 -11.995 -JD2 N24 N NSP 0 -19.562 16.203 -11.441 -JD2 H1 H H 0 -23.586 23.850 -6.170 -JD2 H2 H H 0 -19.875 23.205 -7.539 -JD2 H3 H H 0 -26.197 19.940 -10.876 -JD2 H4 H H 0 -21.308 21.557 -11.781 -JD2 H5 H H 0 -16.847 17.313 -13.325 -JD2 H6 H H 0 -16.240 18.564 -13.929 -JD2 H7 H H 0 -17.819 20.491 -14.445 -JD2 H8 H H 0 -22.177 17.769 -12.860 -JD2 H9 H H 0 -24.353 18.010 -12.117 -JD2 H10 H H 0 -22.621 23.600 -11.204 -JD2 H11 H H 0 -24.016 24.072 -10.586 -JD2 H12 H H 0 -21.328 23.580 -5.743 -JD2 H13 H H 0 -20.750 23.115 -9.713 -JD2 H14 H H 0 -25.831 22.263 -10.164 +JD2 C10 C1 C CR56 0 -23.265 20.978 -11.238 +JD2 C13 C2 C CR6 0 -22.740 23.689 -9.299 +JD2 C15 C3 C CR16 0 -22.946 24.348 -7.116 +JD2 C17 C4 C CR16 0 -20.817 23.698 -7.895 +JD2 C20 C5 C CR15 0 -25.401 20.392 -10.724 +JD2 C21 C6 C CR16 0 -21.950 20.825 -11.670 +JD2 C22 C7 C CR5 0 -19.366 18.310 -13.038 +JD2 N01 N1 N NH2 0 -16.988 18.124 -13.801 +JD2 C02 C8 C CR5 0 -18.074 18.763 -13.320 +JD2 N03 N2 N NH1 0 -18.076 20.075 -13.006 +JD2 N04 N3 N N20 0 -19.285 20.469 -12.546 +JD2 C05 C9 C CR5 0 -20.102 19.397 -12.557 +JD2 C06 C10 C CR6 0 -21.495 19.584 -12.091 +JD2 C07 C11 C CR16 0 -22.412 18.494 -12.062 +JD2 C08 C12 C CR16 0 -23.708 18.634 -11.637 +JD2 C09 C13 C CR56 0 -24.158 19.889 -11.215 +JD2 N11 N4 N NH0 0 -23.947 22.092 -10.778 +JD2 C12 C14 C CH2 0 -23.430 23.450 -10.624 +JD2 N14 N5 N N20 0 -23.523 24.126 -8.307 +JD2 C16 C15 C CR16 0 -21.611 24.149 -6.869 +JD2 C18 C16 C CR16 0 -21.386 23.461 -9.131 +JD2 C19 C17 C CR15 0 -25.238 21.712 -10.472 +JD2 C23 C18 C CSP 0 -19.751 16.956 -13.246 +JD2 N24 N6 N NSP 0 -20.059 15.869 -13.413 +JD2 H1 H1 H H 0 -23.492 24.658 -6.412 +JD2 H2 H2 H H 0 -19.895 23.551 -7.757 +JD2 H3 H3 H H 0 -26.191 19.896 -10.597 +JD2 H4 H4 H H 0 -21.365 21.562 -11.680 +JD2 H5 H5 H H 0 -17.033 17.273 -13.991 +JD2 H6 H6 H H 0 -16.244 18.567 -13.920 +JD2 H7 H7 H H 0 -17.392 20.627 -13.081 +JD2 H8 H8 H H 0 -22.126 17.645 -12.341 +JD2 H9 H9 H H 0 -24.292 17.897 -11.627 +JD2 H10 H10 H H 0 -24.176 24.083 -10.714 +JD2 H11 H11 H H 0 -22.798 23.634 -11.354 +JD2 H12 H12 H H 0 -21.249 24.318 -6.015 +JD2 H13 H13 H H 0 -20.866 23.156 -9.841 +JD2 H14 H14 H H 0 -25.898 22.285 -10.142 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JD2 C10 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>} +JD2 C13 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CN[5a]HH){1|C<3>,2|H<1>} +JD2 C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +JD2 C17 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +JD2 C20 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>} +JD2 C21 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[5a]C[6a])(H){1|C<4>,1|H<1>,1|N<2>,4|C<3>} +JD2 C22 C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(CN){1|H<1>,2|C<3>} +JD2 N01 N(C[5a]C[5a]N[5a])(H)2 +JD2 C02 C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NHH){1|C<3>} +JD2 N03 N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H){1|C<2>,1|C<3>} +JD2 N04 N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|C<2>,1|N<3>,2|C<3>} +JD2 C05 C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,2|C<3>,3|H<1>} +JD2 C06 C[6a](C[5a]C[5a]N[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H){1|C<2>,1|H<1>,2|C<3>,2|N<3>} +JD2 C07 C[6a](C[6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +JD2 C08 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +JD2 C09 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>} +JD2 N11 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH){2|C<3>,2|H<1>} +JD2 C12 C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])(H)2 +JD2 N14 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +JD2 C16 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +JD2 C18 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +JD2 C19 C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>} +JD2 C23 C(C[5a]C[5a]2)(N) +JD2 N24 N(CC[5a]) +JD2 H1 H(C[6a]C[6a]N[6a]) +JD2 H2 H(C[6a]C[6a]2) +JD2 H3 H(C[5a]C[5a,6a]C[5a]) +JD2 H4 H(C[6a]C[5a,6a]C[6a]) +JD2 H5 H(NC[5a]H) +JD2 H6 H(NC[5a]H) +JD2 H7 H(N[5a]C[5a]N[5a]) +JD2 H8 H(C[6a]C[6a]2) +JD2 H9 H(C[6a]C[5a,6a]C[6a]) +JD2 H10 H(CC[6a]N[5a]H) +JD2 H11 H(CC[6a]N[5a]H) +JD2 H12 H(C[6a]C[6a]2) +JD2 H13 H(C[6a]C[6a]2) +JD2 H14 H(C[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JD2 N01 C02 SINGLE n 1.357 0.0178 1.357 0.0178 -JD2 C02 N03 SINGLE y 1.342 0.0116 1.342 0.0116 -JD2 C22 C02 DOUBLE y 1.408 0.0200 1.408 0.0200 -JD2 N03 N04 SINGLE y 1.352 0.0100 1.352 0.0100 -JD2 C23 N24 TRIPLE n 1.149 0.0200 1.149 0.0200 -JD2 C22 C23 SINGLE n 1.420 0.0100 1.420 0.0100 -JD2 C22 C05 SINGLE y 1.399 0.0200 1.399 0.0200 -JD2 N04 C05 DOUBLE y 1.340 0.0100 1.340 0.0100 -JD2 C05 C06 SINGLE n 1.473 0.0100 1.473 0.0100 -JD2 C06 C07 DOUBLE y 1.391 0.0100 1.391 0.0100 -JD2 C21 C06 SINGLE y 1.391 0.0100 1.391 0.0100 -JD2 C07 C08 SINGLE y 1.373 0.0102 1.373 0.0102 -JD2 C10 C21 DOUBLE y 1.387 0.0100 1.387 0.0100 -JD2 C08 C09 DOUBLE y 1.401 0.0100 1.401 0.0100 -JD2 C10 C09 SINGLE y 1.412 0.0100 1.412 0.0100 -JD2 C10 N11 SINGLE y 1.381 0.0100 1.381 0.0100 -JD2 C20 C09 SINGLE y 1.431 0.0170 1.431 0.0170 -JD2 N11 C12 SINGLE n 1.461 0.0100 1.461 0.0100 -JD2 N11 C19 SINGLE y 1.390 0.0166 1.390 0.0166 -JD2 C13 C12 SINGLE n 1.510 0.0100 1.510 0.0100 -JD2 C20 C19 DOUBLE y 1.356 0.0149 1.356 0.0149 -JD2 C13 C18 DOUBLE y 1.384 0.0113 1.384 0.0113 -JD2 C13 N14 SINGLE y 1.339 0.0113 1.339 0.0113 -JD2 C17 C18 SINGLE y 1.381 0.0129 1.381 0.0129 -JD2 C15 N14 DOUBLE y 1.342 0.0113 1.342 0.0113 -JD2 C17 C16 DOUBLE y 1.372 0.0130 1.372 0.0130 -JD2 C15 C16 SINGLE y 1.374 0.0152 1.374 0.0152 -JD2 C15 H1 SINGLE n 1.082 0.0130 0.943 0.0162 -JD2 C17 H2 SINGLE n 1.082 0.0130 0.944 0.0191 -JD2 C20 H3 SINGLE n 1.082 0.0130 0.939 0.0147 -JD2 C21 H4 SINGLE n 1.082 0.0130 0.937 0.0100 -JD2 N01 H5 SINGLE n 1.016 0.0100 0.874 0.0200 -JD2 N01 H6 SINGLE n 1.016 0.0100 0.874 0.0200 -JD2 N03 H7 SINGLE n 1.016 0.0100 0.881 0.0200 -JD2 C07 H8 SINGLE n 1.082 0.0130 0.935 0.0100 -JD2 C08 H9 SINGLE n 1.082 0.0130 0.940 0.0143 -JD2 C12 H10 SINGLE n 1.089 0.0100 0.986 0.0124 -JD2 C12 H11 SINGLE n 1.089 0.0100 0.986 0.0124 -JD2 C16 H12 SINGLE n 1.082 0.0130 0.944 0.0200 -JD2 C18 H13 SINGLE n 1.082 0.0130 0.944 0.0193 -JD2 C19 H14 SINGLE n 1.082 0.0130 0.930 0.0100 +JD2 N01 C02 SINGLE n 1.346 0.0200 1.346 0.0200 +JD2 C02 N03 SINGLE y 1.352 0.0100 1.352 0.0100 +JD2 C22 C02 DOUBLE y 1.408 0.0200 1.408 0.0200 +JD2 N03 N04 SINGLE y 1.349 0.0148 1.349 0.0148 +JD2 C23 N24 TRIPLE n 1.142 0.0107 1.142 0.0107 +JD2 C22 C23 SINGLE n 1.422 0.0102 1.422 0.0102 +JD2 C22 C05 SINGLE y 1.384 0.0166 1.384 0.0166 +JD2 N04 C05 DOUBLE y 1.337 0.0141 1.337 0.0141 +JD2 C05 C06 SINGLE n 1.469 0.0100 1.469 0.0100 +JD2 C06 C07 DOUBLE y 1.414 0.0178 1.414 0.0178 +JD2 C21 C06 SINGLE y 1.372 0.0170 1.372 0.0170 +JD2 C07 C08 SINGLE y 1.371 0.0121 1.371 0.0121 +JD2 C10 C21 DOUBLE y 1.391 0.0100 1.391 0.0100 +JD2 C08 C09 DOUBLE y 1.400 0.0136 1.400 0.0136 +JD2 C10 C09 SINGLE y 1.410 0.0100 1.410 0.0100 +JD2 C10 N11 SINGLE y 1.382 0.0100 1.382 0.0100 +JD2 C20 C09 SINGLE y 1.430 0.0125 1.430 0.0125 +JD2 N11 C12 SINGLE n 1.460 0.0100 1.460 0.0100 +JD2 N11 C19 SINGLE y 1.379 0.0100 1.379 0.0100 +JD2 C13 C12 SINGLE n 1.511 0.0100 1.511 0.0100 +JD2 C20 C19 DOUBLE y 1.355 0.0117 1.355 0.0117 +JD2 C13 C18 DOUBLE y 1.383 0.0102 1.383 0.0102 +JD2 C13 N14 SINGLE y 1.337 0.0100 1.337 0.0100 +JD2 C17 C18 SINGLE y 1.381 0.0133 1.381 0.0133 +JD2 C15 N14 DOUBLE y 1.342 0.0111 1.342 0.0111 +JD2 C17 C16 DOUBLE y 1.373 0.0137 1.373 0.0137 +JD2 C15 C16 SINGLE y 1.373 0.0197 1.373 0.0197 +JD2 C15 H1 SINGLE n 1.085 0.0150 0.943 0.0157 +JD2 C17 H2 SINGLE n 1.085 0.0150 0.944 0.0160 +JD2 C20 H3 SINGLE n 1.085 0.0150 0.941 0.0100 +JD2 C21 H4 SINGLE n 1.085 0.0150 0.942 0.0103 +JD2 N01 H5 SINGLE n 1.013 0.0120 0.874 0.0200 +JD2 N01 H6 SINGLE n 1.013 0.0120 0.874 0.0200 +JD2 N03 H7 SINGLE n 1.013 0.0120 0.881 0.0200 +JD2 C07 H8 SINGLE n 1.085 0.0150 0.940 0.0101 +JD2 C08 H9 SINGLE n 1.085 0.0150 0.940 0.0139 +JD2 C12 H10 SINGLE n 1.092 0.0100 0.983 0.0108 +JD2 C12 H11 SINGLE n 1.092 0.0100 0.983 0.0108 +JD2 C16 H12 SINGLE n 1.085 0.0150 0.943 0.0187 +JD2 C18 H13 SINGLE n 1.085 0.0150 0.931 0.0200 +JD2 C19 H14 SINGLE n 1.085 0.0150 0.934 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -117,72 +161,73 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JD2 C21 C10 C09 121.863 1.50 -JD2 C21 C10 N11 130.524 1.50 -JD2 C09 C10 N11 107.613 1.50 -JD2 C12 C13 C18 121.525 1.87 -JD2 C12 C13 N14 115.841 1.50 -JD2 C18 C13 N14 122.633 1.50 -JD2 N14 C15 C16 123.742 1.50 -JD2 N14 C15 H1 117.881 1.50 -JD2 C16 C15 H1 118.377 1.50 -JD2 C18 C17 C16 119.103 1.50 -JD2 C18 C17 H2 120.438 1.50 -JD2 C16 C17 H2 120.459 1.50 -JD2 C09 C20 C19 107.637 1.50 -JD2 C09 C20 H3 126.229 1.50 -JD2 C19 C20 H3 126.135 1.50 -JD2 C06 C21 C10 119.509 1.58 -JD2 C06 C21 H4 119.396 1.50 -JD2 C10 C21 H4 121.094 1.50 -JD2 C02 C22 C23 125.200 2.00 -JD2 C02 C22 C05 108.896 3.00 -JD2 C23 C22 C05 125.904 2.48 -JD2 C02 N01 H5 119.832 1.50 -JD2 C02 N01 H6 119.832 1.50 -JD2 H5 N01 H6 120.336 1.50 -JD2 N01 C02 N03 123.588 1.50 -JD2 N01 C02 C22 130.132 1.60 -JD2 N03 C02 C22 106.281 2.30 -JD2 C02 N03 N04 108.785 1.50 -JD2 C02 N03 H7 128.125 3.00 -JD2 N04 N03 H7 123.091 3.00 -JD2 N03 N04 C05 104.362 1.50 -JD2 C22 C05 N04 111.677 3.00 -JD2 C22 C05 C06 131.090 2.53 -JD2 N04 C05 C06 117.233 1.50 -JD2 C05 C06 C07 120.189 1.50 -JD2 C05 C06 C21 120.136 1.61 -JD2 C07 C06 C21 119.675 1.64 -JD2 C06 C07 C08 120.515 1.50 -JD2 C06 C07 H8 119.925 1.50 -JD2 C08 C07 H8 119.560 1.50 -JD2 C07 C08 C09 119.206 1.50 -JD2 C07 C08 H9 120.759 1.50 -JD2 C09 C08 H9 120.035 1.50 -JD2 C08 C09 C10 119.232 1.50 -JD2 C08 C09 C20 133.763 1.50 -JD2 C10 C09 C20 107.005 1.50 -JD2 C10 N11 C12 125.410 2.28 -JD2 C10 N11 C19 108.355 1.50 -JD2 C12 N11 C19 124.337 1.50 -JD2 N11 C12 C13 111.971 2.43 -JD2 N11 C12 H10 108.841 1.50 -JD2 N11 C12 H11 108.841 1.50 -JD2 C13 C12 H10 108.802 1.50 -JD2 C13 C12 H11 108.802 1.50 -JD2 H10 C12 H11 107.891 1.50 -JD2 C13 N14 C15 117.140 1.50 -JD2 C17 C16 C15 118.418 1.50 -JD2 C17 C16 H12 120.863 1.50 -JD2 C15 C16 H12 120.722 1.50 -JD2 C13 C18 C17 118.958 1.50 -JD2 C13 C18 H13 120.453 1.50 -JD2 C17 C18 H13 120.589 1.50 -JD2 N11 C19 C20 109.638 1.50 -JD2 N11 C19 H14 124.520 1.74 -JD2 C20 C19 H14 125.842 1.50 -JD2 N24 C23 C22 178.257 1.50 +JD2 C21 C10 C09 121.734 1.50 +JD2 C21 C10 N11 130.373 2.15 +JD2 C09 C10 N11 107.894 1.50 +JD2 C12 C13 C18 121.311 3.00 +JD2 C12 C13 N14 116.126 3.00 +JD2 C18 C13 N14 122.562 1.50 +JD2 N14 C15 C16 123.665 1.50 +JD2 N14 C15 H1 117.898 1.50 +JD2 C16 C15 H1 118.437 1.50 +JD2 C18 C17 C16 119.084 1.50 +JD2 C18 C17 H2 120.442 1.50 +JD2 C16 C17 H2 120.473 1.50 +JD2 C09 C20 C19 107.717 1.50 +JD2 C09 C20 H3 126.201 1.50 +JD2 C19 C20 H3 126.082 1.50 +JD2 C06 C21 C10 119.501 2.56 +JD2 C06 C21 H4 119.599 1.50 +JD2 C10 C21 H4 120.900 1.50 +JD2 C02 C22 C23 125.777 3.00 +JD2 C02 C22 C05 109.347 3.00 +JD2 C23 C22 C05 124.876 3.00 +JD2 C02 N01 H5 119.669 1.50 +JD2 C02 N01 H6 119.669 1.50 +JD2 H5 N01 H6 120.661 3.00 +JD2 N01 C02 N03 123.169 1.50 +JD2 N01 C02 C22 131.349 1.50 +JD2 N03 C02 C22 105.482 1.50 +JD2 C02 N03 N04 109.898 1.50 +JD2 C02 N03 H7 126.273 1.50 +JD2 N04 N03 H7 123.829 3.00 +JD2 N03 N04 C05 104.750 1.50 +JD2 C22 C05 N04 110.522 3.00 +JD2 C22 C05 C06 130.968 3.00 +JD2 N04 C05 C06 118.509 1.90 +JD2 C05 C06 C07 120.248 1.59 +JD2 C05 C06 C21 120.645 1.50 +JD2 C07 C06 C21 119.107 1.50 +JD2 C06 C07 C08 121.757 1.50 +JD2 C06 C07 H8 119.274 1.50 +JD2 C08 C07 H8 118.969 1.50 +JD2 C07 C08 C09 118.911 1.50 +JD2 C07 C08 H9 120.837 1.50 +JD2 C09 C08 H9 120.252 1.50 +JD2 C08 C09 C10 118.989 1.50 +JD2 C08 C09 C20 134.462 2.47 +JD2 C10 C09 C20 106.549 1.50 +JD2 C10 N11 C12 126.185 3.00 +JD2 C10 N11 C19 108.214 1.50 +JD2 C12 N11 C19 125.601 2.04 +JD2 N11 C12 C13 113.675 1.50 +JD2 N11 C12 H10 108.672 1.50 +JD2 N11 C12 H11 108.672 1.50 +JD2 C13 C12 H10 108.883 1.50 +JD2 C13 C12 H11 108.883 1.50 +JD2 H10 C12 H11 107.661 1.50 +JD2 C13 N14 C15 117.413 1.53 +JD2 C17 C16 C15 118.466 1.50 +JD2 C17 C16 H12 120.834 1.50 +JD2 C15 C16 H12 120.699 1.50 +JD2 C13 C18 C17 118.810 1.50 +JD2 C13 C18 H13 120.539 1.50 +JD2 C17 C18 H13 120.651 1.50 +JD2 N11 C19 C20 109.626 1.50 +JD2 N11 C19 H14 124.893 1.50 +JD2 C20 C19 H14 125.481 1.83 +JD2 N24 C23 C22 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -193,95 +238,131 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JD2 const_33 C08 C09 C10 C21 0.000 10.0 2 -JD2 const_74 C21 C10 N11 C12 0.000 10.0 2 -JD2 const_13 C09 C10 C21 C06 0.000 10.0 2 -JD2 const_11 C22 C05 N04 N03 0.000 10.0 2 -JD2 sp2_sp2_5 C22 C05 C06 C07 180.000 5.0 2 -JD2 const_23 C05 C06 C07 C08 180.000 10.0 2 -JD2 const_25 C06 C07 C08 C09 0.000 10.0 2 -JD2 const_29 C07 C08 C09 C10 0.000 10.0 2 -JD2 sp2_sp3_2 C10 N11 C12 C13 -90.000 10.0 6 -JD2 const_46 C20 C19 N11 C12 180.000 10.0 2 -JD2 sp2_sp3_8 C18 C13 C12 N11 -90.000 10.0 6 -JD2 const_76 C12 C13 N14 C15 180.000 10.0 2 -JD2 const_51 C12 C13 C18 C17 180.000 10.0 2 -JD2 const_65 C16 C15 N14 C13 0.000 10.0 2 -JD2 const_61 N14 C15 C16 C17 0.000 10.0 2 -JD2 const_57 C15 C16 C17 C18 0.000 10.0 2 -JD2 const_53 C16 C17 C18 C13 0.000 10.0 2 -JD2 const_39 C08 C09 C20 C19 180.000 10.0 2 -JD2 const_41 N11 C19 C20 C09 0.000 10.0 2 -JD2 const_19 C05 C06 C21 C10 180.000 10.0 2 -JD2 const_68 N04 C05 C22 C23 180.000 10.0 2 -JD2 other_tor_1 N24 C23 C22 C02 90.000 10.0 1 -JD2 const_sp2_sp2_4 N01 C02 C22 C23 0.000 5.0 2 -JD2 sp2_sp2_1 N03 C02 N01 H5 180.000 5.0 2 -JD2 const_sp2_sp2_7 N01 C02 N03 N04 180.000 5.0 2 -JD2 const_sp2_sp2_9 C02 N03 N04 C05 0.000 5.0 2 +JD2 const_0 C08 C09 C10 C21 0.000 0.0 1 +JD2 const_1 C21 C10 N11 C12 0.000 0.0 1 +JD2 const_2 C09 C10 C21 C06 0.000 0.0 1 +JD2 const_3 C22 C05 N04 N03 0.000 0.0 1 +JD2 sp2_sp2_1 C22 C05 C06 C07 180.000 5.0 2 +JD2 const_4 C05 C06 C07 C08 180.000 0.0 1 +JD2 const_5 C06 C07 C08 C09 0.000 0.0 1 +JD2 const_6 C07 C08 C09 C10 0.000 0.0 1 +JD2 sp2_sp3_1 C10 N11 C12 C13 -90.000 20.0 6 +JD2 const_7 C20 C19 N11 C12 180.000 0.0 1 +JD2 sp2_sp3_2 C18 C13 C12 N11 -90.000 20.0 6 +JD2 const_8 C12 C13 N14 C15 180.000 0.0 1 +JD2 const_9 C12 C13 C18 C17 180.000 0.0 1 +JD2 const_10 C16 C15 N14 C13 0.000 0.0 1 +JD2 const_11 N14 C15 C16 C17 0.000 0.0 1 +JD2 const_12 C15 C16 C17 C18 0.000 0.0 1 +JD2 const_13 C16 C17 C18 C13 0.000 0.0 1 +JD2 const_14 C08 C09 C20 C19 180.000 0.0 1 +JD2 const_15 N11 C19 C20 C09 0.000 0.0 1 +JD2 const_16 C05 C06 C21 C10 180.000 0.0 1 +JD2 const_17 N04 C05 C22 C23 180.000 0.0 1 +JD2 const_18 N01 C02 C22 C23 0.000 0.0 1 +JD2 sp2_sp2_2 N03 C02 N01 H5 180.000 5.0 2 +JD2 const_19 N01 C02 N03 N04 180.000 0.0 1 +JD2 const_20 C02 N03 N04 C05 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JD2 plan-1 C05 0.020 -JD2 plan-1 C06 0.020 -JD2 plan-1 C07 0.020 -JD2 plan-1 C08 0.020 -JD2 plan-1 C09 0.020 -JD2 plan-1 C10 0.020 -JD2 plan-1 C12 0.020 -JD2 plan-1 C19 0.020 -JD2 plan-1 C20 0.020 -JD2 plan-1 C21 0.020 -JD2 plan-1 H14 0.020 -JD2 plan-1 H3 0.020 -JD2 plan-1 H4 0.020 -JD2 plan-1 H8 0.020 -JD2 plan-1 H9 0.020 -JD2 plan-1 N11 0.020 -JD2 plan-2 C02 0.020 -JD2 plan-2 C05 0.020 -JD2 plan-2 C06 0.020 -JD2 plan-2 C22 0.020 -JD2 plan-2 C23 0.020 -JD2 plan-2 H7 0.020 -JD2 plan-2 N01 0.020 -JD2 plan-2 N03 0.020 -JD2 plan-2 N04 0.020 -JD2 plan-3 C12 0.020 -JD2 plan-3 C13 0.020 -JD2 plan-3 C15 0.020 -JD2 plan-3 C16 0.020 -JD2 plan-3 C17 0.020 -JD2 plan-3 C18 0.020 -JD2 plan-3 H1 0.020 -JD2 plan-3 H12 0.020 -JD2 plan-3 H13 0.020 -JD2 plan-3 H2 0.020 -JD2 plan-3 N14 0.020 -JD2 plan-4 C02 0.020 -JD2 plan-4 H5 0.020 -JD2 plan-4 H6 0.020 -JD2 plan-4 N01 0.020 +JD2 plan-1 C05 0.020 +JD2 plan-1 C06 0.020 +JD2 plan-1 C07 0.020 +JD2 plan-1 C08 0.020 +JD2 plan-1 C09 0.020 +JD2 plan-1 C10 0.020 +JD2 plan-1 C20 0.020 +JD2 plan-1 C21 0.020 +JD2 plan-1 H4 0.020 +JD2 plan-1 H8 0.020 +JD2 plan-1 H9 0.020 +JD2 plan-1 N11 0.020 +JD2 plan-2 C08 0.020 +JD2 plan-2 C09 0.020 +JD2 plan-2 C10 0.020 +JD2 plan-2 C12 0.020 +JD2 plan-2 C19 0.020 +JD2 plan-2 C20 0.020 +JD2 plan-2 C21 0.020 +JD2 plan-2 H14 0.020 +JD2 plan-2 H3 0.020 +JD2 plan-2 N11 0.020 +JD2 plan-3 C02 0.020 +JD2 plan-3 C05 0.020 +JD2 plan-3 C06 0.020 +JD2 plan-3 C22 0.020 +JD2 plan-3 C23 0.020 +JD2 plan-3 H7 0.020 +JD2 plan-3 N01 0.020 +JD2 plan-3 N03 0.020 +JD2 plan-3 N04 0.020 +JD2 plan-4 C12 0.020 +JD2 plan-4 C13 0.020 +JD2 plan-4 C15 0.020 +JD2 plan-4 C16 0.020 +JD2 plan-4 C17 0.020 +JD2 plan-4 C18 0.020 +JD2 plan-4 H1 0.020 +JD2 plan-4 H12 0.020 +JD2 plan-4 H13 0.020 +JD2 plan-4 H2 0.020 +JD2 plan-4 N14 0.020 +JD2 plan-5 C02 0.020 +JD2 plan-5 H5 0.020 +JD2 plan-5 H6 0.020 +JD2 plan-5 N01 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JD2 ring-1 C10 YES +JD2 ring-1 C21 YES +JD2 ring-1 C06 YES +JD2 ring-1 C07 YES +JD2 ring-1 C08 YES +JD2 ring-1 C09 YES +JD2 ring-2 C10 YES +JD2 ring-2 C20 YES +JD2 ring-2 C09 YES +JD2 ring-2 N11 YES +JD2 ring-2 C19 YES +JD2 ring-3 C22 YES +JD2 ring-3 C02 YES +JD2 ring-3 N03 YES +JD2 ring-3 N04 YES +JD2 ring-3 C05 YES +JD2 ring-4 C13 YES +JD2 ring-4 C15 YES +JD2 ring-4 C17 YES +JD2 ring-4 N14 YES +JD2 ring-4 C16 YES +JD2 ring-4 C18 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JD2 InChI InChI 1.03 InChI=1S/C18H14N6/c19-10-15-17(22-23-18(15)20)13-5-4-12-6-8-24(16(12)9-13)11-14-3-1-2-7-21-14/h1-9H,11H2,(H3,20,22,23) -JD2 InChIKey InChI 1.03 OGAVRMBWGWENPE-UHFFFAOYSA-N -JD2 SMILES_CANONICAL CACTVS 3.385 Nc1[nH]nc(c2ccc3ccn(Cc4ccccn4)c3c2)c1C#N -JD2 SMILES CACTVS 3.385 Nc1[nH]nc(c2ccc3ccn(Cc4ccccn4)c3c2)c1C#N -JD2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1ccnc(c1)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N -JD2 SMILES "OpenEye OEToolkits" 2.0.7 c1ccnc(c1)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N +JD2 InChI InChI 1.03 "InChI=1S/C18H14N6/c19-10-15-17(22-23-18(15)20)13-5-4-12-6-8-24(16(12)9-13)11-14-3-1-2-7-21-14/h1-9H,11H2,(H3,20,22,23)" +JD2 InChIKey InChI 1.03 OGAVRMBWGWENPE-UHFFFAOYSA-N +JD2 SMILES_CANONICAL CACTVS 3.385 "Nc1[nH]nc(c2ccc3ccn(Cc4ccccn4)c3c2)c1C#N" +JD2 SMILES CACTVS 3.385 "Nc1[nH]nc(c2ccc3ccn(Cc4ccccn4)c3c2)c1C#N" +JD2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N" +JD2 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JD2 acedrg 243 "dictionary generator" -JD2 acedrg_database 11 "data source" -JD2 rdkit 2017.03.2 "Chemoinformatics tool" -JD2 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JD2 acedrg 326 "dictionary generator" +JD2 acedrg_database 12 "data source" +JD2 rdkit 2023.03.3 "Chemoinformatics tool" +JD2 servalcat 0.4.120 'optimization tool' diff --git a/j/JD7.cif b/j/JD7.cif index f8573af62..2afc56824 100644 --- a/j/JD7.cif +++ b/j/JD7.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,91 +7,128 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JD7 JD7 4-[(5S)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile NON-POLYMER 30 17 . -# +JD7 JD7 "4-[(5S)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile" NON-POLYMER 30 17 . + data_comp_JD7 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JD7 C01 C CH2 0 51.644 -47.672 -4.021 -JD7 C02 C CH2 0 52.909 -46.884 -4.241 -JD7 C03 C CH1 0 52.649 -45.365 -4.220 -JD7 N04 N NR5 0 51.667 -45.021 -3.176 -JD7 C05 C CR15 0 51.351 -43.757 -2.754 -JD7 N06 N NRD5 0 50.413 -43.838 -1.799 -JD7 C07 C CR15 0 50.135 -45.140 -1.619 -JD7 C08 C CR56 0 50.898 -45.881 -2.468 -JD7 C09 C CH2 0 50.997 -47.352 -2.680 -JD7 C10 C CR6 0 52.217 -44.851 -5.587 -JD7 C11 C CR16 0 53.152 -44.291 -6.451 -JD7 C12 C CR16 0 52.782 -43.823 -7.694 -JD7 C13 C CR6 0 51.456 -43.910 -8.096 -JD7 C14 C CR16 0 50.510 -44.469 -7.247 -JD7 C15 C CR16 0 50.892 -44.933 -6.006 -JD7 C16 C CSP 0 51.063 -43.425 -9.395 -JD7 N17 N NSP 0 50.751 -43.059 -10.441 -JD7 H2 H H 0 51.001 -47.474 -4.745 -JD7 H1 H H 0 51.851 -48.638 -4.055 -JD7 H3 H H 0 53.556 -47.108 -3.539 -JD7 H4 H H 0 53.302 -47.135 -5.105 -JD7 H5 H H 0 53.506 -44.927 -3.999 -JD7 H6 H H 0 51.729 -42.952 -3.078 -JD7 H7 H H 0 49.502 -45.476 -0.996 -JD7 H9 H H 0 51.527 -47.749 -1.958 -JD7 H8 H H 0 50.101 -47.745 -2.646 -JD7 H10 H H 0 54.065 -44.229 -6.180 -JD7 H11 H H 0 53.429 -43.446 -8.263 -JD7 H12 H H 0 49.609 -44.532 -7.512 -JD7 H13 H H 0 50.237 -45.317 -5.429 +JD7 C01 C1 C CH2 0 -0.779 2.424 1.508 +JD7 C02 C2 C CH2 0 0.198 1.256 1.486 +JD7 C03 C3 C CH1 0 0.516 0.784 0.052 +JD7 N04 N1 N NH0 0 -0.520 1.108 -0.944 +JD7 C05 C4 C CR15 0 -0.463 0.863 -2.288 +JD7 N06 N2 N N20 0 -1.558 1.294 -2.886 +JD7 C07 C5 C CR15 0 -2.339 1.848 -1.894 +JD7 C08 C6 C CR56 0 -1.694 1.738 -0.702 +JD7 C09 C7 C CH2 0 -2.042 2.149 0.696 +JD7 C10 C8 C CR6 0 0.838 -0.705 0.044 +JD7 C11 C9 C CR16 0 2.166 -1.121 0.035 +JD7 C12 C10 C CR16 0 2.492 -2.460 0.028 +JD7 C13 C11 C CR6 0 1.489 -3.414 0.032 +JD7 C14 C12 C CR16 0 0.161 -3.021 0.043 +JD7 C15 C13 C CR16 0 -0.158 -1.681 0.049 +JD7 C16 C14 C CSP 0 1.826 -4.814 0.026 +JD7 N17 N3 N NSP 0 2.093 -5.926 0.020 +JD7 H2 H2 H H 0 -0.343 3.215 1.152 +JD7 H1 H1 H H 0 -1.031 2.613 2.425 +JD7 H3 H3 H H 0 1.031 1.527 1.925 +JD7 H4 H4 H H 0 -0.183 0.513 2.002 +JD7 H5 H5 H H 0 1.331 1.267 -0.221 +JD7 H6 H6 H H 0 0.249 0.436 -2.712 +JD7 H7 H7 H H 0 -3.180 2.239 -2.022 +JD7 H9 H9 H H 0 -2.598 2.956 0.668 +JD7 H8 H8 H H 0 -2.563 1.438 1.125 +JD7 H10 H10 H H 0 2.855 -0.479 0.032 +JD7 H11 H11 H H 0 3.398 -2.722 0.021 +JD7 H12 H12 H H 0 -0.527 -3.666 0.046 +JD7 H13 H13 H H 0 -1.063 -1.420 0.057 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JD7 C01 C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(H)2{1|H<1>,1|N<3>,2|C<3>} +JD7 C02 C[6](C[6]N[5a,6]C[6a]H)(C[6]C[6]HH)(H)2{2|H<1>,4|C<3>} +JD7 C03 C[6](N[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]HH)(H){1|C<4>,1|N<2>,3|C<3>,5|H<1>} +JD7 N04 N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6a]C[6]H)(C[5a]N[5a]H){1|C<4>,2|C<3>,5|H<1>} +JD7 C05 C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a])(H){1|C<3>,2|C<4>,2|H<1>} +JD7 N06 N[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H){2|C<4>} +JD7 C07 C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a])(H){2|C<4>,3|H<1>} +JD7 C08 C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]HH){1|C<3>,1|C<4>,4|H<1>} +JD7 C09 C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,3|H<1>} +JD7 C10 C[6a](C[6]N[5a,6]C[6]H)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,4|H<1>} +JD7 C11 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|N<3>,2|H<1>} +JD7 C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +JD7 C13 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +JD7 C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +JD7 C15 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|N<3>,2|H<1>} +JD7 C16 C(C[6a]C[6a]2)(N) +JD7 N17 N(CC[6a]) +JD7 H2 H(C[6]C[6]2H) +JD7 H1 H(C[6]C[6]2H) +JD7 H3 H(C[6]C[6]2H) +JD7 H4 H(C[6]C[6]2H) +JD7 H5 H(C[6]N[5a,6]C[6a]C[6]) +JD7 H6 H(C[5a]N[5a,6]N[5a]) +JD7 H7 H(C[5a]C[5a,6]N[5a]) +JD7 H9 H(C[6]C[5a,6]C[6]H) +JD7 H8 H(C[6]C[5a,6]C[6]H) +JD7 H10 H(C[6a]C[6a]2) +JD7 H11 H(C[6a]C[6a]2) +JD7 H12 H(C[6a]C[6a]2) +JD7 H13 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JD7 C16 N17 TRIPLE n 1.149 0.0200 1.149 0.0200 -JD7 C13 C16 SINGLE n 1.441 0.0112 1.441 0.0112 -JD7 C12 C13 SINGLE y 1.386 0.0100 1.386 0.0100 -JD7 C13 C14 DOUBLE y 1.386 0.0100 1.386 0.0100 -JD7 C11 C12 DOUBLE y 1.375 0.0100 1.375 0.0100 -JD7 C14 C15 SINGLE y 1.375 0.0100 1.375 0.0100 -JD7 C10 C11 SINGLE y 1.386 0.0100 1.386 0.0100 -JD7 C10 C15 DOUBLE y 1.386 0.0100 1.386 0.0100 -JD7 C03 C10 SINGLE n 1.519 0.0100 1.519 0.0100 -JD7 C02 C03 SINGLE n 1.535 0.0146 1.535 0.0146 -JD7 C03 N04 SINGLE n 1.466 0.0122 1.466 0.0122 -JD7 C01 C02 SINGLE n 1.506 0.0200 1.506 0.0200 -JD7 C01 C09 SINGLE n 1.521 0.0176 1.521 0.0176 -JD7 N04 C05 SINGLE y 1.371 0.0103 1.371 0.0103 -JD7 N04 C08 SINGLE y 1.351 0.0100 1.351 0.0100 -JD7 C08 C09 SINGLE n 1.487 0.0100 1.487 0.0100 -JD7 C05 N06 DOUBLE y 1.338 0.0200 1.338 0.0200 -JD7 C07 C08 DOUBLE y 1.361 0.0100 1.361 0.0100 -JD7 N06 C07 SINGLE y 1.338 0.0200 1.338 0.0200 -JD7 C01 H2 SINGLE n 1.089 0.0100 0.989 0.0138 -JD7 C01 H1 SINGLE n 1.089 0.0100 0.989 0.0138 -JD7 C02 H3 SINGLE n 1.089 0.0100 0.981 0.0170 -JD7 C02 H4 SINGLE n 1.089 0.0100 0.981 0.0170 -JD7 C03 H5 SINGLE n 1.089 0.0100 0.987 0.0200 -JD7 C05 H6 SINGLE n 1.082 0.0130 0.946 0.0100 -JD7 C07 H7 SINGLE n 1.082 0.0130 0.950 0.0200 -JD7 C09 H9 SINGLE n 1.089 0.0100 0.979 0.0169 -JD7 C09 H8 SINGLE n 1.089 0.0100 0.979 0.0169 -JD7 C11 H10 SINGLE n 1.082 0.0130 0.954 0.0100 -JD7 C12 H11 SINGLE n 1.082 0.0130 0.941 0.0168 -JD7 C14 H12 SINGLE n 1.082 0.0130 0.941 0.0168 -JD7 C15 H13 SINGLE n 1.082 0.0130 0.954 0.0100 +JD7 C16 N17 TRIPLE n 1.143 0.0104 1.143 0.0104 +JD7 C13 C16 SINGLE n 1.440 0.0107 1.440 0.0107 +JD7 C12 C13 SINGLE y 1.386 0.0113 1.386 0.0113 +JD7 C13 C14 DOUBLE y 1.386 0.0113 1.386 0.0113 +JD7 C11 C12 DOUBLE y 1.378 0.0100 1.378 0.0100 +JD7 C14 C15 SINGLE y 1.378 0.0100 1.378 0.0100 +JD7 C10 C11 SINGLE y 1.390 0.0100 1.390 0.0100 +JD7 C10 C15 DOUBLE y 1.390 0.0100 1.390 0.0100 +JD7 C03 C10 SINGLE n 1.514 0.0100 1.514 0.0100 +JD7 C02 C03 SINGLE n 1.533 0.0100 1.533 0.0100 +JD7 C03 N04 SINGLE n 1.465 0.0100 1.465 0.0100 +JD7 C01 C02 SINGLE n 1.517 0.0150 1.517 0.0150 +JD7 C01 C09 SINGLE n 1.523 0.0148 1.523 0.0148 +JD7 N04 C05 SINGLE y 1.361 0.0134 1.361 0.0134 +JD7 N04 C08 SINGLE y 1.351 0.0110 1.351 0.0110 +JD7 C08 C09 SINGLE n 1.497 0.0108 1.497 0.0108 +JD7 C05 N06 DOUBLE y 1.319 0.0100 1.319 0.0100 +JD7 C07 C08 DOUBLE y 1.362 0.0100 1.362 0.0100 +JD7 N06 C07 SINGLE y 1.381 0.0115 1.381 0.0115 +JD7 C01 H2 SINGLE n 1.092 0.0100 0.970 0.0100 +JD7 C01 H1 SINGLE n 1.092 0.0100 0.970 0.0100 +JD7 C02 H3 SINGLE n 1.092 0.0100 0.980 0.0200 +JD7 C02 H4 SINGLE n 1.092 0.0100 0.980 0.0200 +JD7 C03 H5 SINGLE n 1.092 0.0100 0.986 0.0116 +JD7 C05 H6 SINGLE n 1.085 0.0150 0.932 0.0128 +JD7 C07 H7 SINGLE n 1.085 0.0150 0.937 0.0116 +JD7 C09 H9 SINGLE n 1.092 0.0100 0.980 0.0144 +JD7 C09 H8 SINGLE n 1.092 0.0100 0.980 0.0144 +JD7 C11 H10 SINGLE n 1.085 0.0150 0.942 0.0105 +JD7 C12 H11 SINGLE n 1.085 0.0150 0.943 0.0163 +JD7 C14 H12 SINGLE n 1.085 0.0150 0.943 0.0163 +JD7 C15 H13 SINGLE n 1.085 0.0150 0.942 0.0105 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -100,62 +136,63 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JD7 C02 C01 C09 112.309 2.44 -JD7 C02 C01 H2 109.388 1.50 -JD7 C02 C01 H1 109.388 1.50 -JD7 C09 C01 H2 109.015 1.50 -JD7 C09 C01 H1 109.015 1.50 -JD7 H2 C01 H1 107.960 1.50 -JD7 C03 C02 C01 111.288 1.50 -JD7 C03 C02 H3 109.248 1.50 -JD7 C03 C02 H4 109.248 1.50 -JD7 C01 C02 H3 109.388 1.50 -JD7 C01 C02 H4 109.388 1.50 -JD7 H3 C02 H4 108.019 1.50 -JD7 C10 C03 C02 111.281 2.19 -JD7 C10 C03 N04 111.028 1.50 -JD7 C10 C03 H5 107.638 1.50 -JD7 C02 C03 N04 108.748 1.59 -JD7 C02 C03 H5 107.631 1.50 -JD7 N04 C03 H5 109.114 1.50 -JD7 C03 N04 C05 127.390 2.38 -JD7 C03 N04 C08 124.601 1.85 -JD7 C05 N04 C08 108.009 1.50 -JD7 N04 C05 N06 108.687 1.75 -JD7 N04 C05 H6 126.059 1.50 -JD7 N06 C05 H6 125.254 1.50 -JD7 C05 N06 C07 106.505 1.50 -JD7 C08 C07 N06 108.767 1.50 -JD7 C08 C07 H7 126.469 1.74 -JD7 N06 C07 H7 124.764 1.55 -JD7 N04 C08 C09 119.580 1.50 -JD7 N04 C08 C07 108.031 1.50 -JD7 C09 C08 C07 132.388 1.98 -JD7 C01 C09 C08 109.884 1.50 -JD7 C01 C09 H9 109.739 1.50 -JD7 C01 C09 H8 109.739 1.50 -JD7 C08 C09 H9 109.491 1.50 -JD7 C08 C09 H8 109.491 1.50 -JD7 H9 C09 H8 108.071 1.50 -JD7 C11 C10 C15 118.778 1.50 -JD7 C11 C10 C03 120.611 1.64 -JD7 C15 C10 C03 120.611 1.64 -JD7 C12 C11 C10 120.821 1.50 -JD7 C12 C11 H10 119.596 1.50 -JD7 C10 C11 H10 119.583 1.50 -JD7 C13 C12 C11 119.743 1.50 -JD7 C13 C12 H11 120.444 1.50 -JD7 C11 C12 H11 119.813 1.50 -JD7 C16 C13 C12 119.953 1.50 -JD7 C16 C13 C14 119.953 1.50 -JD7 C12 C13 C14 120.094 1.50 -JD7 C13 C14 C15 119.743 1.50 -JD7 C13 C14 H12 120.444 1.50 -JD7 C15 C14 H12 119.813 1.50 -JD7 C14 C15 C10 120.821 1.50 -JD7 C14 C15 H13 119.596 1.50 -JD7 C10 C15 H13 119.583 1.50 -JD7 N17 C16 C13 177.968 1.50 +JD7 C02 C01 C09 112.721 3.00 +JD7 C02 C01 H2 109.375 1.50 +JD7 C02 C01 H1 109.375 1.50 +JD7 C09 C01 H2 108.964 1.50 +JD7 C09 C01 H1 108.964 1.50 +JD7 H2 C01 H1 107.918 1.50 +JD7 C03 C02 C01 110.852 1.50 +JD7 C03 C02 H3 109.314 1.50 +JD7 C03 C02 H4 109.314 1.50 +JD7 C01 C02 H3 109.375 1.50 +JD7 C01 C02 H4 109.375 1.50 +JD7 H3 C02 H4 108.004 1.50 +JD7 C10 C03 C02 111.552 3.00 +JD7 C10 C03 N04 111.021 1.88 +JD7 C10 C03 H5 108.119 1.50 +JD7 C02 C03 N04 109.097 2.60 +JD7 C02 C03 H5 107.600 1.50 +JD7 N04 C03 H5 108.276 1.50 +JD7 C03 N04 C05 128.071 2.59 +JD7 C03 N04 C08 124.726 3.00 +JD7 C05 N04 C08 107.204 2.73 +JD7 N04 C05 N06 109.753 1.50 +JD7 N04 C05 H6 124.753 2.33 +JD7 N06 C05 H6 125.494 1.50 +JD7 C05 N06 C07 105.953 3.00 +JD7 C08 C07 N06 109.882 1.50 +JD7 C08 C07 H7 125.073 1.50 +JD7 N06 C07 H7 125.045 1.50 +JD7 N04 C08 C09 119.515 1.50 +JD7 N04 C08 C07 107.209 1.50 +JD7 C09 C08 C07 133.276 3.00 +JD7 C01 C09 C08 110.089 1.50 +JD7 C01 C09 H9 109.713 1.50 +JD7 C01 C09 H8 109.713 1.50 +JD7 C08 C09 H9 109.403 1.50 +JD7 C08 C09 H8 109.403 1.50 +JD7 H9 C09 H8 108.100 1.50 +JD7 C11 C10 C15 118.878 1.50 +JD7 C11 C10 C03 120.561 3.00 +JD7 C15 C10 C03 120.561 3.00 +JD7 C12 C11 C10 120.764 1.50 +JD7 C12 C11 H10 119.606 1.50 +JD7 C10 C11 H10 119.630 1.50 +JD7 C13 C12 C11 119.780 1.50 +JD7 C13 C12 H11 120.394 1.50 +JD7 C11 C12 H11 119.826 1.50 +JD7 C16 C13 C12 119.983 1.50 +JD7 C16 C13 C14 119.983 1.50 +JD7 C12 C13 C14 120.035 1.50 +JD7 C13 C14 C15 119.780 1.50 +JD7 C13 C14 H12 120.394 1.50 +JD7 C15 C14 H12 119.826 1.50 +JD7 C14 C15 C10 120.764 1.50 +JD7 C14 C15 H13 119.606 1.50 +JD7 C10 C15 H13 119.630 1.50 +JD7 N17 C16 C13 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -166,24 +203,24 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JD7 sp3_sp3_1 C09 C01 C02 C03 60.000 10.0 3 -JD7 sp3_sp3_19 C02 C01 C09 C08 180.000 10.0 3 -JD7 const_21 C10 C11 C12 C13 0.000 10.0 2 -JD7 const_26 C11 C12 C13 C16 180.000 10.0 2 -JD7 const_31 C16 C13 C14 C15 180.000 10.0 2 -JD7 other_tor_1 N17 C16 C13 C12 90.000 10.0 1 -JD7 const_33 C13 C14 C15 C10 0.000 10.0 2 -JD7 sp3_sp3_11 C01 C02 C03 C10 60.000 10.0 3 -JD7 sp2_sp3_5 C05 N04 C03 C10 -60.000 10.0 6 -JD7 sp2_sp3_13 C11 C10 C03 C02 150.000 10.0 6 -JD7 const_sp2_sp2_6 N06 C05 N04 C03 180.000 5.0 2 -JD7 const_sp2_sp2_1 C09 C08 N04 C03 0.000 5.0 2 -JD7 const_sp2_sp2_9 N04 C05 N06 C07 0.000 5.0 2 -JD7 const_11 C08 C07 N06 C05 0.000 10.0 2 -JD7 const_13 N06 C07 C08 N04 0.000 10.0 2 -JD7 sp2_sp3_7 N04 C08 C09 C01 0.000 10.0 6 -JD7 const_17 C15 C10 C11 C12 0.000 10.0 2 -JD7 const_37 C11 C10 C15 C14 0.000 10.0 2 +JD7 sp3_sp3_1 C09 C01 C02 C03 60.000 10.0 3 +JD7 sp3_sp3_2 C02 C01 C09 C08 180.000 10.0 3 +JD7 const_0 C10 C11 C12 C13 0.000 0.0 1 +JD7 const_1 C11 C12 C13 C16 180.000 0.0 1 +JD7 const_2 C16 C13 C14 C15 180.000 0.0 1 +JD7 const_3 C13 C14 C15 C10 0.000 0.0 1 +JD7 sp3_sp3_3 C01 C02 C03 C10 60.000 10.0 3 +JD7 sp2_sp3_1 C05 N04 C03 C10 -60.000 20.0 6 +JD7 sp2_sp3_2 C11 C10 C03 C02 150.000 20.0 6 +JD7 const_4 N06 C05 N04 C03 180.000 0.0 1 +JD7 const_5 C09 C08 N04 C03 0.000 0.0 1 +JD7 const_6 N04 C05 N06 C07 0.000 0.0 1 +JD7 const_7 C08 C07 N06 C05 0.000 0.0 1 +JD7 const_8 N06 C07 C08 N04 0.000 0.0 1 +JD7 sp2_sp3_3 N04 C08 C09 C01 0.000 20.0 6 +JD7 const_9 C15 C10 C11 C12 0.000 0.0 1 +JD7 const_10 C11 C10 C15 C14 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -192,52 +229,78 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -JD7 chir_1 C03 N04 C10 C02 positive +JD7 chir_1 C03 N04 C10 C02 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JD7 plan-1 C03 0.020 -JD7 plan-1 C10 0.020 -JD7 plan-1 C11 0.020 -JD7 plan-1 C12 0.020 -JD7 plan-1 C13 0.020 -JD7 plan-1 C14 0.020 -JD7 plan-1 C15 0.020 -JD7 plan-1 C16 0.020 -JD7 plan-1 H10 0.020 -JD7 plan-1 H11 0.020 -JD7 plan-1 H12 0.020 -JD7 plan-1 H13 0.020 -JD7 plan-2 C03 0.020 -JD7 plan-2 C05 0.020 -JD7 plan-2 C07 0.020 -JD7 plan-2 C08 0.020 -JD7 plan-2 C09 0.020 -JD7 plan-2 H6 0.020 -JD7 plan-2 H7 0.020 -JD7 plan-2 N04 0.020 -JD7 plan-2 N06 0.020 +JD7 plan-1 C03 0.020 +JD7 plan-1 C10 0.020 +JD7 plan-1 C11 0.020 +JD7 plan-1 C12 0.020 +JD7 plan-1 C13 0.020 +JD7 plan-1 C14 0.020 +JD7 plan-1 C15 0.020 +JD7 plan-1 C16 0.020 +JD7 plan-1 H10 0.020 +JD7 plan-1 H11 0.020 +JD7 plan-1 H12 0.020 +JD7 plan-1 H13 0.020 +JD7 plan-2 C03 0.020 +JD7 plan-2 C05 0.020 +JD7 plan-2 C07 0.020 +JD7 plan-2 C08 0.020 +JD7 plan-2 C09 0.020 +JD7 plan-2 H6 0.020 +JD7 plan-2 H7 0.020 +JD7 plan-2 N04 0.020 +JD7 plan-2 N06 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JD7 ring-1 C01 NO +JD7 ring-1 C02 NO +JD7 ring-1 C03 NO +JD7 ring-1 N04 NO +JD7 ring-1 C08 NO +JD7 ring-1 C09 NO +JD7 ring-2 C10 YES +JD7 ring-2 C11 YES +JD7 ring-2 C12 YES +JD7 ring-2 C13 YES +JD7 ring-2 C14 YES +JD7 ring-2 C15 YES +JD7 ring-3 N04 YES +JD7 ring-3 C05 YES +JD7 ring-3 N06 YES +JD7 ring-3 C07 YES +JD7 ring-3 C08 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JD7 SMILES ACDLabs 12.01 C1Cc3n(C(C1)c2ccc(cc2)C#N)cnc3 -JD7 InChI InChI 1.03 InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2/t14-/m0/s1 -JD7 InChIKey InChI 1.03 CLPFFLWZZBQMAO-AWEZNQCLSA-N -JD7 SMILES_CANONICAL CACTVS 3.385 N#Cc1ccc(cc1)[C@@H]2CCCc3cncn23 -JD7 SMILES CACTVS 3.385 N#Cc1ccc(cc1)[CH]2CCCc3cncn23 -JD7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc(ccc1C#N)[C@@H]2CCCc3n2cnc3 -JD7 SMILES "OpenEye OEToolkits" 2.0.6 c1cc(ccc1C#N)C2CCCc3n2cnc3 +JD7 SMILES ACDLabs 12.01 "C1Cc3n(C(C1)c2ccc(cc2)C#N)cnc3" +JD7 InChI InChI 1.03 "InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2/t14-/m0/s1" +JD7 InChIKey InChI 1.03 CLPFFLWZZBQMAO-AWEZNQCLSA-N +JD7 SMILES_CANONICAL CACTVS 3.385 "N#Cc1ccc(cc1)[C@@H]2CCCc3cncn23" +JD7 SMILES CACTVS 3.385 "N#Cc1ccc(cc1)[CH]2CCCc3cncn23" +JD7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C#N)[C@@H]2CCCc3n2cnc3" +JD7 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C#N)C2CCCc3n2cnc3" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JD7 acedrg 243 "dictionary generator" -JD7 acedrg_database 11 "data source" -JD7 rdkit 2017.03.2 "Chemoinformatics tool" -JD7 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JD7 acedrg 326 "dictionary generator" +JD7 acedrg_database 12 "data source" +JD7 rdkit 2023.03.3 "Chemoinformatics tool" +JD7 servalcat 0.4.120 'optimization tool' diff --git a/j/JD8.cif b/j/JD8.cif index 67f547781..ddfc9f83f 100644 --- a/j/JD8.cif +++ b/j/JD8.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,126 +7,180 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JD8 JD8 5-azanyl-3-[1-[[(2~{R})-1-methylpiperidin-2-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile NON-POLYMER 47 25 . -# +JD8 JD8 "5-azanyl-3-[1-[[(2~{R})-1-methylpiperidin-2-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile" NON-POLYMER 47 25 . + data_comp_JD8 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JD8 C10 C CR16 0 -24.382 18.752 -11.387 -JD8 C13 C CR15 0 -25.084 22.168 -10.349 -JD8 C15 C CH2 0 -22.941 23.423 -10.756 -JD8 C17 C CH2 0 -21.403 22.844 -8.817 -JD8 C20 C CH2 0 -21.679 25.554 -7.844 -JD8 C22 C CH3 0 -20.974 25.642 -10.174 -JD8 C24 C CSP 0 -20.281 16.600 -11.184 -JD8 N01 N NH2 0 -17.903 16.695 -13.189 -JD8 C02 C CR5 0 -18.961 17.540 -13.107 -JD8 N03 N NR5 0 -19.133 18.592 -13.928 -JD8 N04 N NRD5 0 -20.271 19.264 -13.625 -JD8 C05 C CR5 0 -20.822 18.619 -12.587 -JD8 C06 C CR6 0 -22.090 19.143 -12.048 -JD8 C07 C CR16 0 -22.196 20.488 -11.693 -JD8 C08 C CR56 0 -23.400 20.962 -11.187 -JD8 C09 C CR56 0 -24.509 20.103 -11.026 -JD8 C11 C CR16 0 -23.184 18.291 -11.889 -JD8 C12 C CR15 0 -25.562 20.905 -10.490 -JD8 N14 N NR5 0 -23.776 22.223 -10.764 -JD8 C16 C CH1 0 -22.478 23.805 -9.340 -JD8 C18 C CH2 0 -20.979 23.177 -7.400 -JD8 C19 C CH2 0 -20.587 24.636 -7.284 -JD8 N21 N NT 0 -22.020 25.216 -9.237 -JD8 C23 C CR5 0 -20.045 17.534 -12.227 -JD8 N25 N NSP 0 -20.482 15.818 -10.366 -JD8 H1 H H 0 -25.113 18.170 -11.285 -JD8 H2 H H 0 -25.566 22.893 -10.019 -JD8 H3 H H 0 -23.447 24.172 -11.133 -JD8 H4 H H 0 -22.153 23.281 -11.318 -JD8 H5 H H 0 -21.757 21.925 -8.841 -JD8 H6 H H 0 -20.617 22.881 -9.410 -JD8 H7 H H 0 -21.380 26.479 -7.795 -JD8 H8 H H 0 -22.477 25.472 -7.293 -JD8 H9 H H 0 -20.712 26.560 -9.980 -JD8 H10 H H 0 -21.313 25.597 -11.088 -JD8 H11 H H 0 -20.196 25.062 -10.091 -JD8 H12 H H 0 -17.952 15.900 -12.828 -JD8 H13 H H 0 -17.175 16.947 -13.602 -JD8 H14 H H 0 -18.603 18.844 -14.585 -JD8 H15 H H 0 -21.458 21.055 -11.802 -JD8 H16 H H 0 -23.106 17.390 -12.128 -JD8 H17 H H 0 -26.428 20.613 -10.275 -JD8 H18 H H 0 -23.260 23.711 -8.746 -JD8 H19 H H 0 -20.219 22.611 -7.143 -JD8 H20 H H 0 -21.719 22.986 -6.783 -JD8 H21 H H 0 -20.433 24.856 -6.342 -JD8 H22 H H 0 -19.749 24.789 -7.769 +JD8 C10 C1 C CR16 0 -24.265 18.697 -11.210 +JD8 C13 C2 C CR15 0 -25.112 22.163 -10.542 +JD8 C15 C3 C CH2 0 -22.998 23.465 -10.868 +JD8 C17 C4 C CH2 0 -21.295 23.028 -8.957 +JD8 C20 C5 C CH2 0 -21.810 25.727 -7.896 +JD8 C22 C6 C CH3 0 -21.340 26.098 -10.303 +JD8 C24 C7 C CSP 0 -20.905 16.210 -13.089 +JD8 N01 N1 N NH2 0 -17.865 16.516 -13.264 +JD8 C02 C8 C CR5 0 -18.760 17.401 -12.782 +JD8 N03 N2 N NH1 0 -18.409 18.607 -12.287 +JD8 N04 N3 N N20 0 -19.492 19.299 -11.865 +JD8 C05 C9 C CR5 0 -20.582 18.546 -12.111 +JD8 C06 C10 C CR6 0 -21.899 19.085 -11.707 +JD8 C07 C11 C CR16 0 -22.082 20.442 -11.494 +JD8 C08 C12 C CR56 0 -23.334 20.928 -11.130 +JD8 C09 C13 C CR56 0 -24.439 20.066 -10.984 +JD8 C11 C14 C CR16 0 -23.029 18.230 -11.576 +JD8 C12 C15 C CR15 0 -25.549 20.883 -10.609 +JD8 N14 N4 N NH0 0 -23.767 22.217 -10.851 +JD8 C16 C16 C CH1 0 -22.487 23.896 -9.472 +JD8 C18 C17 C CH2 0 -20.892 23.382 -7.531 +JD8 C19 C18 C CH2 0 -20.646 24.877 -7.361 +JD8 N21 N5 N N30 0 -22.175 25.393 -9.303 +JD8 C23 C19 C CR5 0 -20.151 17.336 -12.654 +JD8 N25 N6 N NSP 0 -21.510 15.307 -13.438 +JD8 H1 H1 H H 0 -24.992 18.109 -11.117 +JD8 H2 H2 H H 0 -25.637 22.902 -10.316 +JD8 H3 H3 H H 0 -23.568 24.182 -11.223 +JD8 H4 H4 H H 0 -22.232 23.367 -11.476 +JD8 H5 H5 H H 0 -20.526 23.157 -9.552 +JD8 H6 H6 H H 0 -21.548 22.082 -8.993 +JD8 H7 H7 H H 0 -22.589 25.586 -7.327 +JD8 H8 H8 H H 0 -21.571 26.670 -7.828 +JD8 H9 H9 H H 0 -20.457 25.674 -10.351 +JD8 H10 H10 H H 0 -21.234 27.042 -10.054 +JD8 H11 H11 H H 0 -21.767 26.054 -11.183 +JD8 H12 H12 H H 0 -18.139 15.747 -13.575 +JD8 H13 H13 H H 0 -17.015 16.717 -13.264 +JD8 H14 H14 H H 0 -17.589 18.925 -12.230 +JD8 H15 H15 H H 0 -21.352 21.029 -11.588 +JD8 H16 H16 H H 0 -22.925 17.307 -11.715 +JD8 H17 H17 H H 0 -26.426 20.587 -10.441 +JD8 H18 H18 H H 0 -23.244 23.717 -8.855 +JD8 H19 H19 H H 0 -20.075 22.891 -7.294 +JD8 H20 H20 H H 0 -21.600 23.097 -6.912 +JD8 H21 H21 H H 0 -20.518 25.074 -6.408 +JD8 H22 H22 H H 0 -19.820 25.125 -7.828 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JD8 C10 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +JD8 C13 C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>} +JD8 C15 C(N[5a]C[5a,6a]C[5a])(C[6]C[6]N[6]H)(H)2 +JD8 C17 C[6](C[6]C[6]HH)(C[6]N[6]CH)(H)2{2|C<4>,2|H<1>} +JD8 C20 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{2|C<4>,3|H<1>} +JD8 C22 C(N[6]C[6]2)(H)3 +JD8 C24 C(C[5a]C[5a]2)(N) +JD8 N01 N(C[5a]C[5a]N[5a])(H)2 +JD8 C02 C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NHH){1|C<3>} +JD8 N03 N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H){1|C<2>,1|C<3>} +JD8 N04 N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|C<2>,1|N<3>,2|C<3>} +JD8 C05 C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,2|C<3>,3|H<1>} +JD8 C06 C[6a](C[5a]C[5a]N[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H){1|C<2>,1|H<1>,2|C<3>,2|N<3>} +JD8 C07 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[5a]C[6a])(H){1|C<4>,1|H<1>,1|N<2>,4|C<3>} +JD8 C08 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>} +JD8 C09 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>} +JD8 C11 C[6a](C[6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +JD8 C12 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>} +JD8 N14 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6]HH){2|C<3>,2|H<1>} +JD8 C16 C[6](C[6]C[6]HH)(N[6]C[6]C)(CN[5a]HH)(H){1|C<4>,4|H<1>} +JD8 C18 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<3>,3|H<1>} +JD8 C19 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +JD8 N21 N[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3){1|C<4>,4|H<1>} +JD8 C23 C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(CN){1|H<1>,2|C<3>} +JD8 N25 N(CC[5a]) +JD8 H1 H(C[6a]C[5a,6a]C[6a]) +JD8 H2 H(C[5a]C[5a]N[5a]) +JD8 H3 H(CN[5a]C[6]H) +JD8 H4 H(CN[5a]C[6]H) +JD8 H5 H(C[6]C[6]2H) +JD8 H6 H(C[6]C[6]2H) +JD8 H7 H(C[6]C[6]N[6]H) +JD8 H8 H(C[6]C[6]N[6]H) +JD8 H9 H(CN[6]HH) +JD8 H10 H(CN[6]HH) +JD8 H11 H(CN[6]HH) +JD8 H12 H(NC[5a]H) +JD8 H13 H(NC[5a]H) +JD8 H14 H(N[5a]C[5a]N[5a]) +JD8 H15 H(C[6a]C[5a,6a]C[6a]) +JD8 H16 H(C[6a]C[6a]2) +JD8 H17 H(C[5a]C[5a,6a]C[5a]) +JD8 H18 H(C[6]C[6]N[6]C) +JD8 H19 H(C[6]C[6]2H) +JD8 H20 H(C[6]C[6]2H) +JD8 H21 H(C[6]C[6]2H) +JD8 H22 H(C[6]C[6]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JD8 N01 C02 SINGLE n 1.357 0.0178 1.357 0.0178 -JD8 C02 N03 SINGLE y 1.342 0.0116 1.342 0.0116 -JD8 C02 C23 DOUBLE y 1.408 0.0200 1.408 0.0200 -JD8 N03 N04 SINGLE y 1.352 0.0100 1.352 0.0100 -JD8 C24 N25 TRIPLE n 1.149 0.0200 1.149 0.0200 -JD8 C24 C23 SINGLE n 1.420 0.0100 1.420 0.0100 -JD8 C05 C23 SINGLE y 1.399 0.0200 1.399 0.0200 -JD8 N04 C05 DOUBLE y 1.340 0.0100 1.340 0.0100 -JD8 C05 C06 SINGLE n 1.473 0.0100 1.473 0.0100 -JD8 C06 C11 SINGLE y 1.391 0.0100 1.391 0.0100 -JD8 C06 C07 DOUBLE y 1.391 0.0100 1.391 0.0100 -JD8 C10 C11 DOUBLE y 1.373 0.0102 1.373 0.0102 -JD8 C07 C08 SINGLE y 1.387 0.0100 1.387 0.0100 -JD8 C10 C09 SINGLE y 1.401 0.0100 1.401 0.0100 -JD8 C08 C09 DOUBLE y 1.412 0.0100 1.412 0.0100 -JD8 C08 N14 SINGLE y 1.380 0.0115 1.380 0.0115 -JD8 C09 C12 SINGLE y 1.431 0.0170 1.431 0.0170 -JD8 C15 N14 SINGLE n 1.461 0.0100 1.461 0.0100 -JD8 C15 C16 SINGLE n 1.536 0.0108 1.536 0.0108 -JD8 C13 N14 SINGLE y 1.372 0.0110 1.372 0.0110 -JD8 C13 C12 DOUBLE y 1.356 0.0149 1.356 0.0149 -JD8 C22 N21 SINGLE n 1.462 0.0100 1.462 0.0100 -JD8 C16 N21 SINGLE n 1.480 0.0100 1.480 0.0100 -JD8 C20 N21 SINGLE n 1.465 0.0124 1.465 0.0124 -JD8 C17 C16 SINGLE n 1.530 0.0122 1.530 0.0122 -JD8 C17 C18 SINGLE n 1.514 0.0107 1.514 0.0107 -JD8 C20 C19 SINGLE n 1.530 0.0100 1.530 0.0100 -JD8 C18 C19 SINGLE n 1.512 0.0149 1.512 0.0149 -JD8 C10 H1 SINGLE n 1.082 0.0130 0.940 0.0143 -JD8 C13 H2 SINGLE n 1.082 0.0130 0.930 0.0100 -JD8 C15 H3 SINGLE n 1.089 0.0100 0.979 0.0150 -JD8 C15 H4 SINGLE n 1.089 0.0100 0.979 0.0150 -JD8 C17 H5 SINGLE n 1.089 0.0100 0.985 0.0100 -JD8 C17 H6 SINGLE n 1.089 0.0100 0.985 0.0100 -JD8 C20 H7 SINGLE n 1.089 0.0100 0.973 0.0129 -JD8 C20 H8 SINGLE n 1.089 0.0100 0.973 0.0129 -JD8 C22 H9 SINGLE n 1.089 0.0100 0.975 0.0100 -JD8 C22 H10 SINGLE n 1.089 0.0100 0.975 0.0100 -JD8 C22 H11 SINGLE n 1.089 0.0100 0.975 0.0100 -JD8 N01 H12 SINGLE n 1.016 0.0100 0.874 0.0200 -JD8 N01 H13 SINGLE n 1.016 0.0100 0.874 0.0200 -JD8 N03 H14 SINGLE n 1.016 0.0100 0.881 0.0200 -JD8 C07 H15 SINGLE n 1.082 0.0130 0.937 0.0100 -JD8 C11 H16 SINGLE n 1.082 0.0130 0.935 0.0100 -JD8 C12 H17 SINGLE n 1.082 0.0130 0.939 0.0147 -JD8 C16 H18 SINGLE n 1.089 0.0100 0.987 0.0115 -JD8 C18 H19 SINGLE n 1.089 0.0100 0.982 0.0131 -JD8 C18 H20 SINGLE n 1.089 0.0100 0.982 0.0131 -JD8 C19 H21 SINGLE n 1.089 0.0100 0.980 0.0120 -JD8 C19 H22 SINGLE n 1.089 0.0100 0.980 0.0120 +JD8 N01 C02 SINGLE n 1.346 0.0200 1.346 0.0200 +JD8 C02 N03 SINGLE y 1.352 0.0100 1.352 0.0100 +JD8 C02 C23 DOUBLE y 1.408 0.0200 1.408 0.0200 +JD8 N03 N04 SINGLE y 1.349 0.0148 1.349 0.0148 +JD8 C24 N25 TRIPLE n 1.142 0.0107 1.142 0.0107 +JD8 C24 C23 SINGLE n 1.422 0.0102 1.422 0.0102 +JD8 C05 C23 SINGLE y 1.384 0.0166 1.384 0.0166 +JD8 N04 C05 DOUBLE y 1.337 0.0141 1.337 0.0141 +JD8 C05 C06 SINGLE n 1.469 0.0100 1.469 0.0100 +JD8 C06 C11 SINGLE y 1.414 0.0178 1.414 0.0178 +JD8 C06 C07 DOUBLE y 1.372 0.0170 1.372 0.0170 +JD8 C10 C11 DOUBLE y 1.371 0.0121 1.371 0.0121 +JD8 C07 C08 SINGLE y 1.391 0.0100 1.391 0.0100 +JD8 C10 C09 SINGLE y 1.400 0.0136 1.400 0.0136 +JD8 C08 C09 DOUBLE y 1.410 0.0100 1.410 0.0100 +JD8 C08 N14 SINGLE y 1.385 0.0106 1.385 0.0106 +JD8 C09 C12 SINGLE y 1.430 0.0125 1.430 0.0125 +JD8 C15 N14 SINGLE n 1.463 0.0100 1.463 0.0100 +JD8 C15 C16 SINGLE n 1.539 0.0117 1.539 0.0117 +JD8 C13 N14 SINGLE y 1.377 0.0176 1.377 0.0176 +JD8 C13 C12 DOUBLE y 1.355 0.0117 1.355 0.0117 +JD8 C22 N21 SINGLE n 1.461 0.0117 1.461 0.0117 +JD8 C16 N21 SINGLE n 1.469 0.0200 1.469 0.0200 +JD8 C20 N21 SINGLE n 1.473 0.0100 1.473 0.0100 +JD8 C17 C16 SINGLE n 1.532 0.0200 1.532 0.0200 +JD8 C17 C18 SINGLE n 1.517 0.0110 1.517 0.0110 +JD8 C20 C19 SINGLE n 1.529 0.0100 1.529 0.0100 +JD8 C18 C19 SINGLE n 1.514 0.0133 1.514 0.0133 +JD8 C10 H1 SINGLE n 1.085 0.0150 0.940 0.0139 +JD8 C13 H2 SINGLE n 1.085 0.0150 0.934 0.0100 +JD8 C15 H3 SINGLE n 1.092 0.0100 0.982 0.0100 +JD8 C15 H4 SINGLE n 1.092 0.0100 0.982 0.0100 +JD8 C17 H5 SINGLE n 1.092 0.0100 0.980 0.0122 +JD8 C17 H6 SINGLE n 1.092 0.0100 0.980 0.0122 +JD8 C20 H7 SINGLE n 1.092 0.0100 0.973 0.0187 +JD8 C20 H8 SINGLE n 1.092 0.0100 0.973 0.0187 +JD8 C22 H9 SINGLE n 1.092 0.0100 0.980 0.0200 +JD8 C22 H10 SINGLE n 1.092 0.0100 0.980 0.0200 +JD8 C22 H11 SINGLE n 1.092 0.0100 0.980 0.0200 +JD8 N01 H12 SINGLE n 1.013 0.0120 0.874 0.0200 +JD8 N01 H13 SINGLE n 1.013 0.0120 0.874 0.0200 +JD8 N03 H14 SINGLE n 1.013 0.0120 0.881 0.0200 +JD8 C07 H15 SINGLE n 1.085 0.0150 0.942 0.0103 +JD8 C11 H16 SINGLE n 1.085 0.0150 0.940 0.0101 +JD8 C12 H17 SINGLE n 1.085 0.0150 0.941 0.0100 +JD8 C16 H18 SINGLE n 1.092 0.0100 0.991 0.0141 +JD8 C18 H19 SINGLE n 1.092 0.0100 0.982 0.0133 +JD8 C18 H20 SINGLE n 1.092 0.0100 0.982 0.0133 +JD8 C19 H21 SINGLE n 1.092 0.0100 0.981 0.0167 +JD8 C19 H22 SINGLE n 1.092 0.0100 0.981 0.0167 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -135,95 +188,96 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JD8 C11 C10 C09 119.206 1.50 -JD8 C11 C10 H1 120.759 1.50 -JD8 C09 C10 H1 120.035 1.50 -JD8 N14 C13 C12 109.459 1.50 -JD8 N14 C13 H2 124.932 1.50 -JD8 C12 C13 H2 125.609 1.50 -JD8 N14 C15 C16 112.203 1.50 -JD8 N14 C15 H3 109.341 1.50 -JD8 N14 C15 H4 109.341 1.50 -JD8 C16 C15 H3 108.700 1.50 -JD8 C16 C15 H4 108.700 1.50 -JD8 H3 C15 H4 107.909 1.50 -JD8 C16 C17 C18 112.051 1.50 -JD8 C16 C17 H5 109.019 1.50 -JD8 C16 C17 H6 109.019 1.50 -JD8 C18 C17 H5 109.282 1.50 -JD8 C18 C17 H6 109.282 1.50 -JD8 H5 C17 H6 107.988 1.50 -JD8 N21 C20 C19 111.082 1.50 -JD8 N21 C20 H7 109.490 1.50 -JD8 N21 C20 H8 109.490 1.50 -JD8 C19 C20 H7 109.566 1.50 -JD8 C19 C20 H8 109.566 1.50 -JD8 H7 C20 H8 108.159 1.50 -JD8 N21 C22 H9 109.590 1.50 -JD8 N21 C22 H10 109.590 1.50 -JD8 N21 C22 H11 109.590 1.50 -JD8 H9 C22 H10 109.428 1.50 -JD8 H9 C22 H11 109.428 1.50 -JD8 H10 C22 H11 109.428 1.50 -JD8 N25 C24 C23 178.257 1.50 -JD8 C02 N01 H12 119.832 1.50 -JD8 C02 N01 H13 119.832 1.50 -JD8 H12 N01 H13 120.336 1.50 -JD8 N01 C02 N03 123.588 1.50 -JD8 N01 C02 C23 130.132 1.60 -JD8 N03 C02 C23 106.281 2.30 -JD8 C02 N03 N04 108.785 1.50 -JD8 C02 N03 H14 128.125 3.00 -JD8 N04 N03 H14 123.091 3.00 -JD8 N03 N04 C05 104.362 1.50 -JD8 C23 C05 N04 111.677 3.00 -JD8 C23 C05 C06 131.090 2.53 -JD8 N04 C05 C06 117.233 1.50 -JD8 C05 C06 C11 120.189 1.50 -JD8 C05 C06 C07 120.136 1.61 -JD8 C11 C06 C07 119.675 1.64 -JD8 C06 C07 C08 119.509 1.58 -JD8 C06 C07 H15 119.396 1.50 -JD8 C08 C07 H15 121.094 1.50 -JD8 C07 C08 C09 121.863 1.50 -JD8 C07 C08 N14 130.180 1.50 -JD8 C09 C08 N14 107.957 1.50 -JD8 C10 C09 C08 119.232 1.50 -JD8 C10 C09 C12 134.178 1.50 -JD8 C08 C09 C12 106.590 1.50 -JD8 C06 C11 C10 120.515 1.50 -JD8 C06 C11 H16 119.925 1.50 -JD8 C10 C11 H16 119.560 1.50 -JD8 C09 C12 C13 107.653 1.50 -JD8 C09 C12 H17 126.220 1.50 -JD8 C13 C12 H17 126.126 1.50 -JD8 C08 N14 C15 126.022 2.02 -JD8 C08 N14 C13 108.340 1.50 -JD8 C15 N14 C13 125.638 1.85 -JD8 C15 C16 N21 110.171 2.97 -JD8 C15 C16 C17 112.137 2.13 -JD8 C15 C16 H18 107.622 1.50 -JD8 N21 C16 C17 109.933 1.63 -JD8 N21 C16 H18 107.651 1.50 -JD8 C17 C16 H18 107.540 1.50 -JD8 C17 C18 C19 110.320 1.50 -JD8 C17 C18 H19 109.611 1.50 -JD8 C17 C18 H20 109.611 1.50 -JD8 C19 C18 H19 109.613 1.50 -JD8 C19 C18 H20 109.613 1.50 -JD8 H19 C18 H20 108.036 1.50 -JD8 C20 C19 C18 111.021 1.50 -JD8 C20 C19 H21 109.380 1.50 -JD8 C20 C19 H22 109.380 1.50 -JD8 C18 C19 H21 109.453 1.50 -JD8 C18 C19 H22 109.453 1.50 -JD8 H21 C19 H22 108.022 1.50 -JD8 C22 N21 C16 111.960 2.41 -JD8 C22 N21 C20 110.690 1.50 -JD8 C16 N21 C20 110.581 1.50 -JD8 C02 C23 C24 125.200 2.00 -JD8 C02 C23 C05 108.896 3.00 -JD8 C24 C23 C05 125.904 2.48 +JD8 C11 C10 C09 118.911 1.50 +JD8 C11 C10 H1 120.837 1.50 +JD8 C09 C10 H1 120.252 1.50 +JD8 N14 C13 C12 109.626 1.50 +JD8 N14 C13 H2 124.893 1.50 +JD8 C12 C13 H2 125.481 1.83 +JD8 N14 C15 C16 112.496 2.47 +JD8 N14 C15 H3 109.207 1.50 +JD8 N14 C15 H4 109.207 1.50 +JD8 C16 C15 H3 108.660 1.74 +JD8 C16 C15 H4 108.660 1.74 +JD8 H3 C15 H4 107.848 1.50 +JD8 C16 C17 C18 112.023 1.51 +JD8 C16 C17 H5 109.078 1.50 +JD8 C16 C17 H6 109.078 1.50 +JD8 C18 C17 H5 109.318 1.50 +JD8 C18 C17 H6 109.318 1.50 +JD8 H5 C17 H6 108.013 1.50 +JD8 N21 C20 C19 111.017 1.50 +JD8 N21 C20 H7 109.452 1.50 +JD8 N21 C20 H8 109.452 1.50 +JD8 C19 C20 H7 109.570 1.50 +JD8 C19 C20 H8 109.570 1.50 +JD8 H7 C20 H8 108.220 1.50 +JD8 N21 C22 H9 109.477 1.50 +JD8 N21 C22 H10 109.477 1.50 +JD8 N21 C22 H11 109.477 1.50 +JD8 H9 C22 H10 109.444 1.72 +JD8 H9 C22 H11 109.444 1.72 +JD8 H10 C22 H11 109.444 1.72 +JD8 N25 C24 C23 180.000 3.00 +JD8 C02 N01 H12 119.669 1.50 +JD8 C02 N01 H13 119.669 1.50 +JD8 H12 N01 H13 120.661 3.00 +JD8 N01 C02 N03 123.169 1.50 +JD8 N01 C02 C23 131.349 1.50 +JD8 N03 C02 C23 105.482 1.50 +JD8 C02 N03 N04 109.898 1.50 +JD8 C02 N03 H14 126.273 1.50 +JD8 N04 N03 H14 123.829 3.00 +JD8 N03 N04 C05 104.750 1.50 +JD8 C23 C05 N04 110.522 3.00 +JD8 C23 C05 C06 130.968 3.00 +JD8 N04 C05 C06 118.509 1.90 +JD8 C05 C06 C11 120.248 1.59 +JD8 C05 C06 C07 120.645 1.50 +JD8 C11 C06 C07 119.107 1.50 +JD8 C06 C07 C08 119.501 2.56 +JD8 C06 C07 H15 119.599 1.50 +JD8 C08 C07 H15 120.900 1.50 +JD8 C07 C08 C09 121.734 1.50 +JD8 C07 C08 N14 130.373 2.15 +JD8 C09 C08 N14 107.894 1.50 +JD8 C10 C09 C08 118.989 1.50 +JD8 C10 C09 C12 134.462 2.47 +JD8 C08 C09 C12 106.549 1.50 +JD8 C06 C11 C10 121.757 1.50 +JD8 C06 C11 H16 119.274 1.50 +JD8 C10 C11 H16 118.969 1.50 +JD8 C09 C12 C13 107.717 1.50 +JD8 C09 C12 H17 126.201 1.50 +JD8 C13 C12 H17 126.082 1.50 +JD8 C08 N14 C15 126.401 3.00 +JD8 C08 N14 C13 108.214 1.50 +JD8 C15 N14 C13 125.385 3.00 +JD8 C15 C16 N21 113.972 1.50 +JD8 C15 C16 C17 112.158 3.00 +JD8 C15 C16 H18 107.374 1.50 +JD8 N21 C16 C17 110.234 2.86 +JD8 N21 C16 H18 107.657 2.03 +JD8 C17 C16 H18 107.525 1.50 +JD8 C17 C18 C19 110.519 1.50 +JD8 C17 C18 H19 109.650 1.50 +JD8 C17 C18 H20 109.650 1.50 +JD8 C19 C18 H19 109.593 1.50 +JD8 C19 C18 H20 109.593 1.50 +JD8 H19 C18 H20 108.037 1.50 +JD8 C20 C19 C18 111.106 1.50 +JD8 C20 C19 H21 109.342 1.50 +JD8 C20 C19 H22 109.342 1.50 +JD8 C18 C19 H21 109.441 1.50 +JD8 C18 C19 H22 109.441 1.50 +JD8 H21 C19 H22 107.996 1.76 +JD8 C22 N21 C16 112.325 3.00 +JD8 C22 N21 C20 110.572 1.91 +JD8 C16 N21 C20 111.172 2.50 +JD8 C02 C23 C24 125.777 3.00 +JD8 C02 C23 C05 109.347 3.00 +JD8 C24 C23 C05 124.876 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -234,33 +288,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JD8 const_49 C08 C09 C10 C11 0.000 10.0 2 -JD8 const_13 C09 C10 C11 C06 0.000 10.0 2 -JD8 const_sp2_sp2_7 C23 C05 N04 N03 0.000 5.0 2 -JD8 sp2_sp2_5 C23 C05 C06 C11 180.000 5.0 2 -JD8 const_10 N04 C05 C23 C24 180.000 10.0 2 -JD8 const_23 C05 C06 C07 C08 180.000 10.0 2 -JD8 const_19 C05 C06 C11 C10 180.000 10.0 2 -JD8 const_25 C06 C07 C08 C09 0.000 10.0 2 -JD8 const_29 C07 C08 C09 C10 0.000 10.0 2 -JD8 const_40 C07 C08 N14 C15 0.000 10.0 2 -JD8 const_43 C10 C09 C12 C13 180.000 10.0 2 -JD8 sp3_sp3_13 C15 C16 N21 C22 -60.000 10.0 3 -JD8 const_53 C09 C12 C13 N14 0.000 10.0 2 -JD8 const_34 C12 C13 N14 C15 180.000 10.0 2 -JD8 sp3_sp3_31 C17 C18 C19 C20 60.000 10.0 3 -JD8 sp2_sp3_2 C08 N14 C15 C16 -90.000 10.0 6 -JD8 sp3_sp3_40 N14 C15 C16 N21 180.000 10.0 3 -JD8 sp3_sp3_4 C15 C16 C17 C18 -60.000 10.0 3 -JD8 sp3_sp3_55 C16 C17 C18 C19 180.000 10.0 3 -JD8 sp3_sp3_22 C18 C19 C20 N21 -60.000 10.0 3 -JD8 sp3_sp3_17 C19 C20 N21 C22 180.000 10.0 3 -JD8 sp3_sp3_49 H9 C22 N21 C16 180.000 10.0 3 -JD8 other_tor_1 N25 C24 C23 C02 90.000 10.0 1 -JD8 sp2_sp2_1 N03 C02 N01 H12 180.000 5.0 2 -JD8 const_48 N01 C02 C23 C24 0.000 10.0 2 -JD8 const_sp2_sp2_3 N01 C02 N03 N04 180.000 5.0 2 -JD8 const_sp2_sp2_5 C02 N03 N04 C05 0.000 5.0 2 +JD8 const_0 C08 C09 C10 C11 0.000 0.0 1 +JD8 const_1 C09 C10 C11 C06 0.000 0.0 1 +JD8 const_2 C23 C05 N04 N03 0.000 0.0 1 +JD8 sp2_sp2_1 C23 C05 C06 C11 180.000 5.0 2 +JD8 const_3 N04 C05 C23 C24 180.000 0.0 1 +JD8 const_4 C05 C06 C07 C08 180.000 0.0 1 +JD8 const_5 C05 C06 C11 C10 180.000 0.0 1 +JD8 const_6 C06 C07 C08 C09 0.000 0.0 1 +JD8 const_7 C07 C08 C09 C10 0.000 0.0 1 +JD8 const_8 C07 C08 N14 C15 0.000 0.0 1 +JD8 const_9 C10 C09 C12 C13 180.000 0.0 1 +JD8 sp3_sp3_1 C15 C16 N21 C22 -60.000 10.0 3 +JD8 const_10 C09 C12 C13 N14 0.000 0.0 1 +JD8 const_11 C12 C13 N14 C15 180.000 0.0 1 +JD8 sp3_sp3_2 C17 C18 C19 C20 60.000 10.0 3 +JD8 sp2_sp3_1 C08 N14 C15 C16 -90.000 20.0 6 +JD8 sp3_sp3_3 N14 C15 C16 N21 180.000 10.0 3 +JD8 sp3_sp3_4 C15 C16 C17 C18 -60.000 10.0 3 +JD8 sp3_sp3_5 C16 C17 C18 C19 180.000 10.0 3 +JD8 sp3_sp3_6 C18 C19 C20 N21 -60.000 10.0 3 +JD8 sp3_sp3_7 C19 C20 N21 C22 180.000 10.0 3 +JD8 sp3_sp3_8 H9 C22 N21 C16 -60.000 10.0 3 +JD8 sp2_sp2_2 N03 C02 N01 H12 180.000 5.0 2 +JD8 const_12 N01 C02 C23 C24 0.000 0.0 1 +JD8 const_13 N01 C02 N03 N04 180.000 0.0 1 +JD8 const_14 C02 N03 N04 C05 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -269,60 +323,97 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -JD8 chir_1 C16 N21 C15 C17 negative -JD8 chir_2 N21 C16 C20 C22 negative +JD8 chir_1 C16 N21 C15 C17 negative +JD8 chir_2 N21 C16 C20 C22 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JD8 plan-1 C05 0.020 -JD8 plan-1 C06 0.020 -JD8 plan-1 C07 0.020 -JD8 plan-1 C08 0.020 -JD8 plan-1 C09 0.020 -JD8 plan-1 C10 0.020 -JD8 plan-1 C11 0.020 -JD8 plan-1 C12 0.020 -JD8 plan-1 C13 0.020 -JD8 plan-1 C15 0.020 -JD8 plan-1 H1 0.020 -JD8 plan-1 H15 0.020 -JD8 plan-1 H16 0.020 -JD8 plan-1 H17 0.020 -JD8 plan-1 H2 0.020 -JD8 plan-1 N14 0.020 -JD8 plan-2 C02 0.020 -JD8 plan-2 C05 0.020 -JD8 plan-2 C06 0.020 -JD8 plan-2 C23 0.020 -JD8 plan-2 C24 0.020 -JD8 plan-2 H14 0.020 -JD8 plan-2 N01 0.020 -JD8 plan-2 N03 0.020 -JD8 plan-2 N04 0.020 -JD8 plan-3 C02 0.020 -JD8 plan-3 H12 0.020 -JD8 plan-3 H13 0.020 -JD8 plan-3 N01 0.020 +JD8 plan-1 C05 0.020 +JD8 plan-1 C06 0.020 +JD8 plan-1 C07 0.020 +JD8 plan-1 C08 0.020 +JD8 plan-1 C09 0.020 +JD8 plan-1 C10 0.020 +JD8 plan-1 C11 0.020 +JD8 plan-1 C12 0.020 +JD8 plan-1 H1 0.020 +JD8 plan-1 H15 0.020 +JD8 plan-1 H16 0.020 +JD8 plan-1 N14 0.020 +JD8 plan-2 C02 0.020 +JD8 plan-2 C05 0.020 +JD8 plan-2 C06 0.020 +JD8 plan-2 C23 0.020 +JD8 plan-2 C24 0.020 +JD8 plan-2 H14 0.020 +JD8 plan-2 N01 0.020 +JD8 plan-2 N03 0.020 +JD8 plan-2 N04 0.020 +JD8 plan-3 C07 0.020 +JD8 plan-3 C08 0.020 +JD8 plan-3 C09 0.020 +JD8 plan-3 C10 0.020 +JD8 plan-3 C12 0.020 +JD8 plan-3 C13 0.020 +JD8 plan-3 C15 0.020 +JD8 plan-3 H17 0.020 +JD8 plan-3 H2 0.020 +JD8 plan-3 N14 0.020 +JD8 plan-4 C02 0.020 +JD8 plan-4 H12 0.020 +JD8 plan-4 H13 0.020 +JD8 plan-4 N01 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JD8 ring-1 C10 YES +JD8 ring-1 C06 YES +JD8 ring-1 C07 YES +JD8 ring-1 C08 YES +JD8 ring-1 C09 YES +JD8 ring-1 C11 YES +JD8 ring-2 C02 YES +JD8 ring-2 N03 YES +JD8 ring-2 N04 YES +JD8 ring-2 C05 YES +JD8 ring-2 C23 YES +JD8 ring-3 C13 YES +JD8 ring-3 C08 YES +JD8 ring-3 C09 YES +JD8 ring-3 C12 YES +JD8 ring-3 N14 YES +JD8 ring-4 C17 NO +JD8 ring-4 C20 NO +JD8 ring-4 C16 NO +JD8 ring-4 C18 NO +JD8 ring-4 C19 NO +JD8 ring-4 N21 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JD8 InChI InChI 1.03 InChI=1S/C19H22N6/c1-24-8-3-2-4-15(24)12-25-9-7-13-5-6-14(10-17(13)25)18-16(11-20)19(21)23-22-18/h5-7,9-10,15H,2-4,8,12H2,1H3,(H3,21,22,23)/t15-/m1/s1 -JD8 InChIKey InChI 1.03 SXMWJVDDIHQQEA-OAHLLOKOSA-N -JD8 SMILES_CANONICAL CACTVS 3.385 CN1CCCC[C@@H]1Cn2ccc3ccc(cc23)c4n[nH]c(N)c4C#N -JD8 SMILES CACTVS 3.385 CN1CCCC[CH]1Cn2ccc3ccc(cc23)c4n[nH]c(N)c4C#N -JD8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CN1CCCC[C@@H]1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N -JD8 SMILES "OpenEye OEToolkits" 2.0.7 CN1CCCCC1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N +JD8 InChI InChI 1.03 "InChI=1S/C19H22N6/c1-24-8-3-2-4-15(24)12-25-9-7-13-5-6-14(10-17(13)25)18-16(11-20)19(21)23-22-18/h5-7,9-10,15H,2-4,8,12H2,1H3,(H3,21,22,23)/t15-/m1/s1" +JD8 InChIKey InChI 1.03 SXMWJVDDIHQQEA-OAHLLOKOSA-N +JD8 SMILES_CANONICAL CACTVS 3.385 "CN1CCCC[C@@H]1Cn2ccc3ccc(cc23)c4n[nH]c(N)c4C#N" +JD8 SMILES CACTVS 3.385 "CN1CCCC[CH]1Cn2ccc3ccc(cc23)c4n[nH]c(N)c4C#N" +JD8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCCC[C@@H]1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N" +JD8 SMILES "OpenEye OEToolkits" 2.0.7 "CN1CCCCC1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JD8 acedrg 243 "dictionary generator" -JD8 acedrg_database 11 "data source" -JD8 rdkit 2017.03.2 "Chemoinformatics tool" -JD8 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JD8 acedrg 326 "dictionary generator" +JD8 acedrg_database 12 "data source" +JD8 rdkit 2023.03.3 "Chemoinformatics tool" +JD8 servalcat 0.4.120 'optimization tool' diff --git a/j/JDH.cif b/j/JDH.cif index 073a484d0..f0e648013 100644 --- a/j/JDH.cif +++ b/j/JDH.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,151 +7,217 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JDH JDH 5-azanyl-3-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile NON-POLYMER 59 32 . -# +JDH JDH "5-azanyl-3-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile" NON-POLYMER 59 32 . + data_comp_JDH -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JDH C10 C CR16 0 -23.803 -19.050 11.912 -JDH C13 C CR15 0 -25.924 -21.918 11.184 -JDH C15 C CH2 0 -24.336 -23.794 10.640 -JDH C17 C CR16 0 -23.532 -23.149 8.348 -JDH C20 C CH2 0 -20.329 -23.810 6.427 -JDH C22 C CH2 0 -19.420 -21.658 7.151 -JDH C26 C CH2 0 -16.786 -22.532 6.568 -JDH C28 C CR16 0 -21.160 -24.515 8.687 -JDH N01 N NH2 0 -16.835 -19.210 10.958 -JDH C02 C CR5 0 -18.056 -19.709 11.281 -JDH N03 N NR5 0 -18.228 -20.825 12.013 -JDH N04 N NRD5 0 -19.546 -21.094 12.187 -JDH C05 C CR5 0 -20.217 -20.124 11.549 -JDH C06 C CR6 0 -21.691 -20.174 11.572 -JDH C07 C CR16 0 -22.356 -21.361 11.266 -JDH C08 C CR56 0 -23.747 -21.396 11.283 -JDH C09 C CR56 0 -24.488 -20.238 11.606 -JDH C11 C CR16 0 -22.424 -19.030 11.890 -JDH C12 C CR15 0 -25.866 -20.608 11.534 -JDH N14 N NR5 0 -24.650 -22.422 11.032 -JDH C16 C CR6 0 -23.320 -23.854 9.525 -JDH C18 C CR16 0 -22.580 -23.148 7.341 -JDH C19 C CR6 0 -21.398 -23.858 7.489 -JDH N21 N NT 0 -19.145 -23.077 6.894 -JDH C23 C CH2 0 -18.215 -20.995 7.777 -JDH N24 N NT 0 -17.015 -21.137 6.952 -JDH C25 C CH3 0 -17.015 -20.229 5.803 -JDH C27 C CH2 0 -18.015 -23.181 5.970 -JDH C29 C CR16 0 -22.113 -24.518 9.693 -JDH C30 C CR5 0 -19.332 -19.235 10.965 -JDH C31 C CSP 0 -19.635 -18.075 10.203 -JDH N32 N NSP 0 -19.869 -17.156 9.554 -JDH H1 H H 0 -24.287 -18.274 12.130 -JDH H2 H H 0 -26.705 -22.409 11.067 -JDH H3 H H 0 -25.159 -24.238 10.348 -JDH H4 H H 0 -23.992 -24.276 11.419 -JDH H5 H H 0 -24.339 -22.678 8.226 -JDH H6 H H 0 -20.684 -23.373 5.622 -JDH H7 H H 0 -20.071 -24.726 6.186 -JDH H8 H H 0 -19.647 -21.210 6.312 -JDH H9 H H 0 -20.181 -21.567 7.757 -JDH H10 H H 0 -16.514 -23.038 7.360 -JDH H11 H H 0 -16.053 -22.575 5.923 -JDH H12 H H 0 -20.352 -24.984 8.809 -JDH H13 H H 0 -16.112 -19.628 11.216 -JDH H14 H H 0 -16.776 -18.472 10.493 -JDH H15 H H 0 -17.598 -21.338 12.353 -JDH H16 H H 0 -21.852 -22.121 11.054 -JDH H17 H H 0 -21.976 -18.235 12.095 -JDH H18 H H 0 -26.600 -20.046 11.700 -JDH H19 H H 0 -22.747 -22.679 6.542 -JDH H21 H H 0 -18.049 -21.398 8.653 -JDH H22 H H 0 -18.406 -20.046 7.917 -JDH H24 H H 0 -17.745 -20.454 5.197 -JDH H25 H H 0 -16.167 -20.306 5.328 -JDH H26 H H 0 -17.125 -19.311 6.113 -JDH H27 H H 0 -17.828 -24.123 5.786 -JDH H28 H H 0 -18.240 -22.745 5.124 -JDH H29 H H 0 -21.942 -24.984 10.494 +JDH C10 C1 C CR16 0 5.316 -2.314 1.215 +JDH C13 C2 C CR15 0 2.869 -1.338 3.713 +JDH C15 C3 C CH2 0 1.581 0.546 2.652 +JDH C17 C4 C CR16 0 0.075 0.455 0.626 +JDH C20 C5 C CH2 0 -3.177 -1.353 -0.117 +JDH C22 C6 C CH2 0 -5.043 -0.646 -1.549 +JDH C26 C7 C CH2 0 -6.035 1.074 0.609 +JDH C28 C8 C CR16 0 -1.676 -1.244 1.912 +JDH N01 N1 N NH2 0 5.011 2.126 -4.627 +JDH C02 C9 C CR5 0 5.036 1.177 -3.671 +JDH N03 N2 N NH1 0 5.571 -0.048 -3.863 +JDH N04 N3 N N20 0 5.479 -0.806 -2.745 +JDH C05 C10 C CR5 0 4.838 -0.078 -1.813 +JDH C06 C11 C CR6 0 4.630 -0.682 -0.480 +JDH C07 C12 C CR16 0 3.674 -0.190 0.385 +JDH C08 C13 C CR56 0 3.509 -0.764 1.642 +JDH C09 C14 C CR56 0 4.326 -1.828 2.074 +JDH C11 C15 C CR16 0 5.464 -1.748 -0.025 +JDH C12 C16 C CR15 0 3.893 -2.165 3.394 +JDH N14 N4 N NH0 0 2.625 -0.472 2.667 +JDH C16 C17 C CR6 0 0.338 0.075 1.931 +JDH C18 C18 C CR16 0 -1.057 0.003 -0.031 +JDH C19 C19 C CR6 0 -1.951 -0.850 0.606 +JDH N21 N5 N N30 0 -4.215 -0.325 -0.367 +JDH C23 C20 C CH2 0 -6.093 0.416 -1.841 +JDH N24 N6 N N30 0 -6.141 1.545 -0.829 +JDH C25 C21 C CH3 0 -5.231 2.675 -1.153 +JDH C27 C22 C CH2 0 -5.061 -0.077 0.819 +JDH C29 C23 C CR16 0 -0.543 -0.787 2.560 +JDH C30 C24 C CR5 0 4.571 1.180 -2.353 +JDH C31 C25 C CSP 0 3.936 2.307 -1.760 +JDH N32 N7 N NSP 0 3.428 3.212 -1.284 +JDH H1 H1 H H 0 5.866 -3.026 1.486 +JDH H2 H2 H H 0 2.400 -1.345 4.521 +JDH H3 H3 H H 0 1.348 0.778 3.575 +JDH H4 H4 H H 0 1.925 1.353 2.218 +JDH H5 H5 H H 0 0.670 1.037 0.181 +JDH H6 H6 H H 0 -2.887 -1.741 -0.974 +JDH H7 H7 H H 0 -3.571 -2.102 0.384 +JDH H8 H8 H H 0 -5.490 -1.504 -1.415 +JDH H9 H9 H H 0 -4.468 -0.732 -2.333 +JDH H10 H10 H H 0 -5.768 1.819 1.180 +JDH H11 H11 H H 0 -6.919 0.787 0.904 +JDH H12 H12 H H 0 -2.269 -1.825 2.361 +JDH H13 H13 H H 0 5.352 1.957 -5.414 +JDH H14 H14 H H 0 4.655 2.906 -4.456 +JDH H15 H15 H H 0 5.945 -0.339 -4.606 +JDH H16 H16 H H 0 3.117 0.514 0.103 +JDH H17 H17 H H 0 6.132 -2.086 -0.593 +JDH H18 H18 H H 0 4.251 -2.842 3.941 +JDH H19 H19 H H 0 -1.224 0.278 -0.918 +JDH H21 H21 H H 0 -5.932 0.780 -2.731 +JDH H22 H22 H H 0 -6.968 -0.015 -1.861 +JDH H24 H24 H H 0 -5.398 3.421 -0.537 +JDH H25 H25 H H 0 -5.394 2.981 -2.072 +JDH H26 H26 H H 0 -4.297 2.385 -1.069 +JDH H27 H27 H H 0 -5.566 -0.883 1.040 +JDH H28 H28 H H 0 -4.494 0.135 1.584 +JDH H29 H29 H H 0 -0.372 -1.060 3.447 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JDH C10 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +JDH C13 C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>} +JDH C15 C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2 +JDH C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +JDH C20 C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +JDH C22 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +JDH C26 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +JDH C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +JDH N01 N(C[5a]C[5a]N[5a])(H)2 +JDH C02 C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NHH){1|C<3>} +JDH N03 N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H){1|C<2>,1|C<3>} +JDH N04 N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|C<2>,1|N<3>,2|C<3>} +JDH C05 C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,2|C<3>,3|H<1>} +JDH C06 C[6a](C[5a]C[5a]N[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H){1|C<2>,1|H<1>,2|C<3>,2|N<3>} +JDH C07 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[5a]C[6a])(H){1|C<4>,1|H<1>,1|N<2>,4|C<3>} +JDH C08 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>} +JDH C09 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>} +JDH C11 C[6a](C[6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +JDH C12 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>} +JDH N14 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH){2|C<3>,2|H<1>} +JDH C16 C[6a](C[6a]C[6a]H)2(CN[5a]HH){1|C<3>,2|H<1>} +JDH C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +JDH C19 C[6a](C[6a]C[6a]H)2(CN[6]HH){1|C<3>,2|H<1>} +JDH N21 N[6](C[6]C[6]HH)2(CC[6a]HH){1|N<3>,4|H<1>} +JDH C23 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +JDH N24 N[6](C[6]C[6]HH)2(CH3){1|N<3>,4|H<1>} +JDH C25 C(N[6]C[6]2)(H)3 +JDH C27 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +JDH C29 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +JDH C30 C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(CN){1|H<1>,2|C<3>} +JDH C31 C(C[5a]C[5a]2)(N) +JDH N32 N(CC[5a]) +JDH H1 H(C[6a]C[5a,6a]C[6a]) +JDH H2 H(C[5a]C[5a]N[5a]) +JDH H3 H(CC[6a]N[5a]H) +JDH H4 H(CC[6a]N[5a]H) +JDH H5 H(C[6a]C[6a]2) +JDH H6 H(CC[6a]N[6]H) +JDH H7 H(CC[6a]N[6]H) +JDH H8 H(C[6]C[6]N[6]H) +JDH H9 H(C[6]C[6]N[6]H) +JDH H10 H(C[6]C[6]N[6]H) +JDH H11 H(C[6]C[6]N[6]H) +JDH H12 H(C[6a]C[6a]2) +JDH H13 H(NC[5a]H) +JDH H14 H(NC[5a]H) +JDH H15 H(N[5a]C[5a]N[5a]) +JDH H16 H(C[6a]C[5a,6a]C[6a]) +JDH H17 H(C[6a]C[6a]2) +JDH H18 H(C[5a]C[5a,6a]C[5a]) +JDH H19 H(C[6a]C[6a]2) +JDH H21 H(C[6]C[6]N[6]H) +JDH H22 H(C[6]C[6]N[6]H) +JDH H24 H(CN[6]HH) +JDH H25 H(CN[6]HH) +JDH H26 H(CN[6]HH) +JDH H27 H(C[6]C[6]N[6]H) +JDH H28 H(C[6]C[6]N[6]H) +JDH H29 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JDH C26 C27 SINGLE n 1.509 0.0100 1.509 0.0100 -JDH N21 C27 SINGLE n 1.463 0.0100 1.463 0.0100 -JDH N24 C25 SINGLE n 1.462 0.0100 1.462 0.0100 -JDH C26 N24 SINGLE n 1.457 0.0100 1.457 0.0100 -JDH C23 N24 SINGLE n 1.457 0.0100 1.457 0.0100 -JDH C20 N21 SINGLE n 1.465 0.0100 1.465 0.0100 -JDH C20 C19 SINGLE n 1.509 0.0100 1.509 0.0100 -JDH C22 N21 SINGLE n 1.463 0.0100 1.463 0.0100 -JDH C22 C23 SINGLE n 1.509 0.0100 1.509 0.0100 -JDH C18 C19 SINGLE y 1.383 0.0102 1.383 0.0102 -JDH C17 C18 DOUBLE y 1.384 0.0100 1.384 0.0100 -JDH C28 C19 DOUBLE y 1.383 0.0102 1.383 0.0102 -JDH C17 C16 SINGLE y 1.385 0.0100 1.385 0.0100 -JDH C28 C29 SINGLE y 1.384 0.0100 1.384 0.0100 -JDH C16 C29 DOUBLE y 1.385 0.0100 1.385 0.0100 -JDH C15 C16 SINGLE n 1.510 0.0100 1.510 0.0100 -JDH C13 C12 DOUBLE y 1.356 0.0149 1.356 0.0149 -JDH C13 N14 SINGLE y 1.377 0.0100 1.377 0.0100 -JDH C09 C12 SINGLE y 1.431 0.0170 1.431 0.0170 -JDH C15 N14 SINGLE n 1.456 0.0100 1.456 0.0100 -JDH C08 N14 SINGLE y 1.383 0.0100 1.383 0.0100 -JDH C08 C09 SINGLE y 1.412 0.0100 1.412 0.0100 -JDH C10 C09 DOUBLE y 1.401 0.0100 1.401 0.0100 -JDH C07 C08 DOUBLE y 1.387 0.0100 1.387 0.0100 -JDH C10 C11 SINGLE y 1.373 0.0102 1.373 0.0102 -JDH C06 C07 SINGLE y 1.391 0.0100 1.391 0.0100 -JDH C06 C11 DOUBLE y 1.391 0.0100 1.391 0.0100 -JDH C05 C06 SINGLE n 1.473 0.0100 1.473 0.0100 -JDH N04 C05 DOUBLE y 1.340 0.0100 1.340 0.0100 -JDH N03 N04 SINGLE y 1.352 0.0100 1.352 0.0100 -JDH C05 C30 SINGLE y 1.399 0.0200 1.399 0.0200 -JDH C30 C31 SINGLE n 1.420 0.0100 1.420 0.0100 -JDH C02 C30 DOUBLE y 1.408 0.0200 1.408 0.0200 -JDH C02 N03 SINGLE y 1.342 0.0116 1.342 0.0116 -JDH C31 N32 TRIPLE n 1.149 0.0200 1.149 0.0200 -JDH N01 C02 SINGLE n 1.357 0.0178 1.357 0.0178 -JDH C10 H1 SINGLE n 1.082 0.0130 0.940 0.0143 -JDH C13 H2 SINGLE n 1.082 0.0130 0.930 0.0100 -JDH C15 H3 SINGLE n 1.089 0.0100 0.979 0.0121 -JDH C15 H4 SINGLE n 1.089 0.0100 0.979 0.0121 -JDH C17 H5 SINGLE n 1.082 0.0130 0.942 0.0167 -JDH C20 H6 SINGLE n 1.089 0.0100 0.982 0.0103 -JDH C20 H7 SINGLE n 1.089 0.0100 0.982 0.0103 -JDH C22 H8 SINGLE n 1.089 0.0100 0.978 0.0109 -JDH C22 H9 SINGLE n 1.089 0.0100 0.978 0.0109 -JDH C26 H10 SINGLE n 1.089 0.0100 0.978 0.0109 -JDH C26 H11 SINGLE n 1.089 0.0100 0.978 0.0109 -JDH C28 H12 SINGLE n 1.082 0.0130 0.942 0.0167 -JDH N01 H13 SINGLE n 1.016 0.0100 0.874 0.0200 -JDH N01 H14 SINGLE n 1.016 0.0100 0.874 0.0200 -JDH N03 H15 SINGLE n 1.016 0.0100 0.881 0.0200 -JDH C07 H16 SINGLE n 1.082 0.0130 0.937 0.0100 -JDH C11 H17 SINGLE n 1.082 0.0130 0.935 0.0100 -JDH C12 H18 SINGLE n 1.082 0.0130 0.939 0.0147 -JDH C18 H19 SINGLE n 1.082 0.0130 0.942 0.0167 -JDH C23 H21 SINGLE n 1.089 0.0100 0.978 0.0109 -JDH C23 H22 SINGLE n 1.089 0.0100 0.978 0.0109 -JDH C25 H24 SINGLE n 1.089 0.0100 0.975 0.0100 -JDH C25 H25 SINGLE n 1.089 0.0100 0.975 0.0100 -JDH C25 H26 SINGLE n 1.089 0.0100 0.975 0.0100 -JDH C27 H27 SINGLE n 1.089 0.0100 0.978 0.0109 -JDH C27 H28 SINGLE n 1.089 0.0100 0.978 0.0109 -JDH C29 H29 SINGLE n 1.082 0.0130 0.942 0.0167 +JDH C26 C27 SINGLE n 1.509 0.0132 1.509 0.0132 +JDH N21 C27 SINGLE n 1.464 0.0100 1.464 0.0100 +JDH N24 C25 SINGLE n 1.465 0.0124 1.465 0.0124 +JDH C26 N24 SINGLE n 1.457 0.0200 1.457 0.0200 +JDH C23 N24 SINGLE n 1.457 0.0200 1.457 0.0200 +JDH C20 N21 SINGLE n 1.469 0.0100 1.469 0.0100 +JDH C20 C19 SINGLE n 1.506 0.0100 1.506 0.0100 +JDH C22 N21 SINGLE n 1.464 0.0100 1.464 0.0100 +JDH C22 C23 SINGLE n 1.509 0.0132 1.509 0.0132 +JDH C18 C19 SINGLE y 1.390 0.0115 1.390 0.0115 +JDH C17 C18 DOUBLE y 1.384 0.0132 1.384 0.0132 +JDH C28 C19 DOUBLE y 1.390 0.0115 1.390 0.0115 +JDH C17 C16 SINGLE y 1.383 0.0103 1.383 0.0103 +JDH C28 C29 SINGLE y 1.384 0.0132 1.384 0.0132 +JDH C16 C29 DOUBLE y 1.383 0.0103 1.383 0.0103 +JDH C15 C16 SINGLE n 1.511 0.0100 1.511 0.0100 +JDH C13 C12 DOUBLE y 1.355 0.0117 1.355 0.0117 +JDH C13 N14 SINGLE y 1.379 0.0100 1.379 0.0100 +JDH C09 C12 SINGLE y 1.430 0.0125 1.430 0.0125 +JDH C15 N14 SINGLE n 1.457 0.0100 1.457 0.0100 +JDH C08 N14 SINGLE y 1.382 0.0100 1.382 0.0100 +JDH C08 C09 SINGLE y 1.410 0.0100 1.410 0.0100 +JDH C10 C09 DOUBLE y 1.400 0.0136 1.400 0.0136 +JDH C07 C08 DOUBLE y 1.391 0.0100 1.391 0.0100 +JDH C10 C11 SINGLE y 1.371 0.0121 1.371 0.0121 +JDH C06 C07 SINGLE y 1.372 0.0170 1.372 0.0170 +JDH C06 C11 DOUBLE y 1.414 0.0178 1.414 0.0178 +JDH C05 C06 SINGLE n 1.469 0.0100 1.469 0.0100 +JDH N04 C05 DOUBLE y 1.337 0.0141 1.337 0.0141 +JDH N03 N04 SINGLE y 1.349 0.0148 1.349 0.0148 +JDH C05 C30 SINGLE y 1.384 0.0166 1.384 0.0166 +JDH C30 C31 SINGLE n 1.422 0.0102 1.422 0.0102 +JDH C02 C30 DOUBLE y 1.408 0.0200 1.408 0.0200 +JDH C02 N03 SINGLE y 1.352 0.0100 1.352 0.0100 +JDH C31 N32 TRIPLE n 1.142 0.0107 1.142 0.0107 +JDH N01 C02 SINGLE n 1.346 0.0200 1.346 0.0200 +JDH C10 H1 SINGLE n 1.085 0.0150 0.940 0.0139 +JDH C13 H2 SINGLE n 1.085 0.0150 0.934 0.0100 +JDH C15 H3 SINGLE n 1.092 0.0100 0.979 0.0122 +JDH C15 H4 SINGLE n 1.092 0.0100 0.979 0.0122 +JDH C17 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +JDH C20 H6 SINGLE n 1.092 0.0100 0.982 0.0141 +JDH C20 H7 SINGLE n 1.092 0.0100 0.982 0.0141 +JDH C22 H8 SINGLE n 1.092 0.0100 0.975 0.0100 +JDH C22 H9 SINGLE n 1.092 0.0100 0.975 0.0100 +JDH C26 H10 SINGLE n 1.092 0.0100 0.975 0.0100 +JDH C26 H11 SINGLE n 1.092 0.0100 0.975 0.0100 +JDH C28 H12 SINGLE n 1.085 0.0150 0.944 0.0143 +JDH N01 H13 SINGLE n 1.013 0.0120 0.874 0.0200 +JDH N01 H14 SINGLE n 1.013 0.0120 0.874 0.0200 +JDH N03 H15 SINGLE n 1.013 0.0120 0.881 0.0200 +JDH C07 H16 SINGLE n 1.085 0.0150 0.942 0.0103 +JDH C11 H17 SINGLE n 1.085 0.0150 0.940 0.0101 +JDH C12 H18 SINGLE n 1.085 0.0150 0.941 0.0100 +JDH C18 H19 SINGLE n 1.085 0.0150 0.944 0.0143 +JDH C23 H21 SINGLE n 1.092 0.0100 0.975 0.0100 +JDH C23 H22 SINGLE n 1.092 0.0100 0.975 0.0100 +JDH C25 H24 SINGLE n 1.092 0.0100 0.980 0.0200 +JDH C25 H25 SINGLE n 1.092 0.0100 0.980 0.0200 +JDH C25 H26 SINGLE n 1.092 0.0100 0.980 0.0200 +JDH C27 H27 SINGLE n 1.092 0.0100 0.975 0.0100 +JDH C27 H28 SINGLE n 1.092 0.0100 0.975 0.0100 +JDH C29 H29 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -160,116 +225,117 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JDH C09 C10 C11 119.206 1.50 -JDH C09 C10 H1 120.035 1.50 -JDH C11 C10 H1 120.759 1.50 -JDH C12 C13 N14 109.459 1.50 -JDH C12 C13 H2 125.609 1.50 -JDH N14 C13 H2 124.932 1.50 -JDH C16 C15 N14 113.593 1.50 -JDH C16 C15 H3 108.961 1.50 -JDH C16 C15 H4 108.961 1.50 -JDH N14 C15 H3 108.730 1.50 -JDH N14 C15 H4 108.730 1.50 -JDH H3 C15 H4 107.872 1.50 -JDH C18 C17 C16 120.807 1.50 -JDH C18 C17 H5 119.576 1.50 -JDH C16 C17 H5 119.614 1.50 -JDH N21 C20 C19 113.287 1.50 -JDH N21 C20 H6 108.958 1.50 -JDH N21 C20 H7 108.958 1.50 -JDH C19 C20 H6 109.108 1.50 -JDH C19 C20 H7 109.108 1.50 -JDH H6 C20 H7 107.841 1.50 -JDH N21 C22 C23 110.702 1.50 -JDH N21 C22 H8 109.507 1.50 -JDH N21 C22 H9 109.507 1.50 -JDH C23 C22 H8 109.532 1.50 -JDH C23 C22 H9 109.532 1.50 -JDH H8 C22 H9 108.187 1.50 -JDH C27 C26 N24 110.810 1.50 -JDH C27 C26 H10 109.532 1.50 -JDH C27 C26 H11 109.532 1.50 -JDH N24 C26 H10 109.480 1.50 -JDH N24 C26 H11 109.480 1.50 -JDH H10 C26 H11 108.187 1.50 -JDH C19 C28 C29 120.647 1.50 -JDH C19 C28 H12 119.697 1.50 -JDH C29 C28 H12 119.656 1.50 -JDH C02 N01 H13 119.832 1.50 -JDH C02 N01 H14 119.832 1.50 -JDH H13 N01 H14 120.336 1.50 -JDH C30 C02 N03 106.281 2.30 -JDH C30 C02 N01 130.132 1.60 -JDH N03 C02 N01 123.588 1.50 -JDH N04 N03 C02 108.785 1.50 -JDH N04 N03 H15 123.091 3.00 -JDH C02 N03 H15 128.125 3.00 -JDH C05 N04 N03 104.362 1.50 -JDH C06 C05 N04 117.233 1.50 -JDH C06 C05 C30 131.090 2.53 -JDH N04 C05 C30 111.677 3.00 -JDH C07 C06 C11 119.675 1.64 -JDH C07 C06 C05 120.136 1.61 -JDH C11 C06 C05 120.189 1.50 -JDH C08 C07 C06 119.509 1.58 -JDH C08 C07 H16 121.094 1.50 -JDH C06 C07 H16 119.396 1.50 -JDH N14 C08 C09 107.957 1.50 -JDH N14 C08 C07 130.180 1.50 -JDH C09 C08 C07 121.863 1.50 -JDH C12 C09 C08 106.590 1.50 -JDH C12 C09 C10 134.178 1.50 -JDH C08 C09 C10 119.232 1.50 -JDH C10 C11 C06 120.515 1.50 -JDH C10 C11 H17 119.560 1.50 -JDH C06 C11 H17 119.925 1.50 -JDH C13 C12 C09 107.653 1.50 -JDH C13 C12 H18 126.126 1.50 -JDH C09 C12 H18 126.220 1.50 -JDH C13 N14 C15 125.679 1.50 -JDH C13 N14 C08 108.340 1.50 -JDH C15 N14 C08 125.980 1.50 -JDH C17 C16 C29 118.566 1.50 -JDH C17 C16 C15 120.718 1.50 -JDH C29 C16 C15 120.718 1.50 -JDH C19 C18 C17 120.647 1.50 -JDH C19 C18 H19 119.697 1.50 -JDH C17 C18 H19 119.656 1.50 -JDH C20 C19 C18 120.735 1.50 -JDH C20 C19 C28 120.735 1.50 -JDH C18 C19 C28 118.530 1.50 -JDH C27 N21 C20 111.092 1.50 -JDH C27 N21 C22 109.260 1.50 -JDH C20 N21 C22 111.092 1.50 -JDH N24 C23 C22 110.810 1.50 -JDH N24 C23 H21 109.480 1.50 -JDH N24 C23 H22 109.480 1.50 -JDH C22 C23 H21 109.532 1.50 -JDH C22 C23 H22 109.532 1.50 -JDH H21 C23 H22 108.187 1.50 -JDH C25 N24 C26 110.746 1.50 -JDH C25 N24 C23 110.746 1.50 -JDH C26 N24 C23 109.130 1.50 -JDH N24 C25 H24 109.526 1.50 -JDH N24 C25 H25 109.526 1.50 -JDH N24 C25 H26 109.526 1.50 -JDH H24 C25 H25 109.428 1.50 -JDH H24 C25 H26 109.428 1.50 -JDH H25 C25 H26 109.428 1.50 -JDH C26 C27 N21 110.702 1.50 -JDH C26 C27 H27 109.532 1.50 -JDH C26 C27 H28 109.532 1.50 -JDH N21 C27 H27 109.507 1.50 -JDH N21 C27 H28 109.507 1.50 -JDH H27 C27 H28 108.187 1.50 -JDH C28 C29 C16 120.807 1.50 -JDH C28 C29 H29 119.576 1.50 -JDH C16 C29 H29 119.614 1.50 -JDH C05 C30 C31 125.904 2.48 -JDH C05 C30 C02 108.896 3.00 -JDH C31 C30 C02 125.200 2.00 -JDH C30 C31 N32 178.257 1.50 +JDH C09 C10 C11 118.911 1.50 +JDH C09 C10 H1 120.252 1.50 +JDH C11 C10 H1 120.837 1.50 +JDH C12 C13 N14 109.626 1.50 +JDH C12 C13 H2 125.481 1.83 +JDH N14 C13 H2 124.893 1.50 +JDH C16 C15 N14 113.436 1.50 +JDH C16 C15 H3 108.901 1.50 +JDH C16 C15 H4 108.901 1.50 +JDH N14 C15 H3 108.828 1.50 +JDH N14 C15 H4 108.828 1.50 +JDH H3 C15 H4 107.841 1.50 +JDH C18 C17 C16 120.794 1.50 +JDH C18 C17 H5 119.591 1.50 +JDH C16 C17 H5 119.625 1.50 +JDH N21 C20 C19 113.381 1.82 +JDH N21 C20 H6 108.907 1.50 +JDH N21 C20 H7 108.907 1.50 +JDH C19 C20 H6 109.210 1.50 +JDH C19 C20 H7 109.210 1.50 +JDH H6 C20 H7 107.874 3.00 +JDH N21 C22 C23 110.540 1.50 +JDH N21 C22 H8 109.495 1.50 +JDH N21 C22 H9 109.495 1.50 +JDH C23 C22 H8 109.518 1.50 +JDH C23 C22 H9 109.518 1.50 +JDH H8 C22 H9 108.210 1.50 +JDH C27 C26 N24 110.944 1.50 +JDH C27 C26 H10 109.518 1.50 +JDH C27 C26 H11 109.518 1.50 +JDH N24 C26 H10 109.438 1.50 +JDH N24 C26 H11 109.438 1.50 +JDH H10 C26 H11 108.210 1.50 +JDH C19 C28 C29 120.528 1.50 +JDH C19 C28 H12 119.755 1.50 +JDH C29 C28 H12 119.717 1.50 +JDH C02 N01 H13 119.669 1.50 +JDH C02 N01 H14 119.669 1.50 +JDH H13 N01 H14 120.661 3.00 +JDH C30 C02 N03 105.482 1.50 +JDH C30 C02 N01 131.349 1.50 +JDH N03 C02 N01 123.169 1.50 +JDH N04 N03 C02 109.898 1.50 +JDH N04 N03 H15 123.829 3.00 +JDH C02 N03 H15 126.273 1.50 +JDH C05 N04 N03 104.750 1.50 +JDH C06 C05 N04 118.509 1.90 +JDH C06 C05 C30 130.968 3.00 +JDH N04 C05 C30 110.522 3.00 +JDH C07 C06 C11 119.107 1.50 +JDH C07 C06 C05 120.645 1.50 +JDH C11 C06 C05 120.248 1.59 +JDH C08 C07 C06 119.501 2.56 +JDH C08 C07 H16 120.900 1.50 +JDH C06 C07 H16 119.599 1.50 +JDH N14 C08 C09 107.894 1.50 +JDH N14 C08 C07 130.373 2.15 +JDH C09 C08 C07 121.734 1.50 +JDH C12 C09 C08 106.549 1.50 +JDH C12 C09 C10 134.462 2.47 +JDH C08 C09 C10 118.989 1.50 +JDH C10 C11 C06 121.757 1.50 +JDH C10 C11 H17 118.969 1.50 +JDH C06 C11 H17 119.274 1.50 +JDH C13 C12 C09 107.717 1.50 +JDH C13 C12 H18 126.082 1.50 +JDH C09 C12 H18 126.201 1.50 +JDH C13 N14 C15 125.622 2.04 +JDH C13 N14 C08 108.214 1.50 +JDH C15 N14 C08 126.164 1.50 +JDH C17 C16 C29 118.682 1.50 +JDH C17 C16 C15 120.659 2.37 +JDH C29 C16 C15 120.659 2.37 +JDH C19 C18 C17 120.528 1.50 +JDH C19 C18 H19 119.755 1.50 +JDH C17 C18 H19 119.717 1.50 +JDH C20 C19 C18 120.673 1.61 +JDH C20 C19 C28 120.673 1.61 +JDH C18 C19 C28 118.653 1.50 +JDH C27 N21 C20 111.070 1.50 +JDH C27 N21 C22 109.085 1.50 +JDH C20 N21 C22 111.070 1.50 +JDH N24 C23 C22 110.944 1.50 +JDH N24 C23 H21 109.438 1.50 +JDH N24 C23 H22 109.438 1.50 +JDH C22 C23 H21 109.518 1.50 +JDH C22 C23 H22 109.518 1.50 +JDH H21 C23 H22 108.210 1.50 +JDH C25 N24 C26 110.681 1.50 +JDH C25 N24 C23 110.681 1.50 +JDH C26 N24 C23 109.327 1.83 +JDH N24 C25 H24 109.514 1.50 +JDH N24 C25 H25 109.514 1.50 +JDH N24 C25 H26 109.514 1.50 +JDH H24 C25 H25 109.444 1.72 +JDH H24 C25 H26 109.444 1.72 +JDH H25 C25 H26 109.444 1.72 +JDH C26 C27 N21 110.540 1.50 +JDH C26 C27 H27 109.518 1.50 +JDH C26 C27 H28 109.518 1.50 +JDH N21 C27 H27 109.495 1.50 +JDH N21 C27 H28 109.495 1.50 +JDH H27 C27 H28 108.210 1.50 +JDH C28 C29 C16 120.794 1.50 +JDH C28 C29 H29 119.591 1.50 +JDH C16 C29 H29 119.625 1.50 +JDH C05 C30 C31 124.876 3.00 +JDH C05 C30 C02 109.347 3.00 +JDH C31 C30 C02 125.777 3.00 +JDH C30 C31 N32 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -280,41 +346,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JDH const_15 C12 C09 C10 C11 180.000 10.0 2 -JDH const_73 C09 C10 C11 C06 0.000 10.0 2 -JDH const_11 C02 N03 N04 C05 0.000 10.0 2 -JDH const_10 C06 C05 N04 N03 180.000 10.0 2 -JDH sp2_sp2_3 N04 C05 C06 C07 0.000 5.0 2 -JDH const_sp2_sp2_8 C06 C05 C30 C31 0.000 5.0 2 -JDH const_25 C11 C06 C07 C08 0.000 10.0 2 -JDH const_29 C07 C06 C11 C10 0.000 10.0 2 -JDH const_22 C06 C07 C08 N14 180.000 10.0 2 -JDH const_17 N14 C08 C09 C12 0.000 10.0 2 -JDH const_42 C09 C08 N14 C15 180.000 10.0 2 -JDH const_37 C08 C09 C12 C13 0.000 10.0 2 -JDH const_33 C09 C12 C13 N14 0.000 10.0 2 -JDH const_70 C12 C13 N14 C15 180.000 10.0 2 -JDH const_63 C15 C16 C29 C28 180.000 10.0 2 -JDH const_50 C17 C18 C19 C20 180.000 10.0 2 -JDH sp3_sp3_8 C26 C27 N21 C20 60.000 10.0 3 -JDH sp3_sp3_29 C22 C23 N24 C25 180.000 10.0 3 -JDH sp3_sp3_35 H24 C25 N24 C26 -60.000 10.0 3 -JDH other_tor_1 N32 C31 C30 C05 90.000 10.0 1 -JDH sp2_sp3_14 C13 N14 C15 C16 -90.000 10.0 6 -JDH sp2_sp3_8 C17 C16 C15 N14 -90.000 10.0 6 -JDH const_67 C15 C16 C17 C18 180.000 10.0 2 -JDH const_45 C16 C17 C18 C19 0.000 10.0 2 -JDH sp2_sp3_2 C18 C19 C20 N21 -90.000 10.0 6 -JDH sp3_sp3_41 C19 C20 N21 C27 -60.000 10.0 3 -JDH sp3_sp3_2 C23 C22 N21 C20 180.000 10.0 3 -JDH sp3_sp3_46 N21 C22 C23 N24 180.000 10.0 3 -JDH sp3_sp3_23 C27 C26 N24 C25 60.000 10.0 3 -JDH sp3_sp3_13 N24 C26 C27 N21 60.000 10.0 3 -JDH const_55 C20 C19 C28 C29 180.000 10.0 2 -JDH const_57 C19 C28 C29 C16 0.000 10.0 2 -JDH sp2_sp2_5 C30 C02 N01 H13 180.000 5.0 2 -JDH const_79 N01 C02 N03 N04 180.000 10.0 2 -JDH const_sp2_sp2_4 N01 C02 C30 C31 0.000 5.0 2 +JDH const_0 C12 C09 C10 C11 180.000 0.0 1 +JDH const_1 C09 C10 C11 C06 0.000 0.0 1 +JDH const_2 C02 N03 N04 C05 0.000 0.0 1 +JDH const_3 C06 C05 N04 N03 180.000 0.0 1 +JDH sp2_sp2_1 N04 C05 C06 C07 0.000 5.0 2 +JDH const_4 C06 C05 C30 C31 0.000 0.0 1 +JDH const_5 C11 C06 C07 C08 0.000 0.0 1 +JDH const_6 C07 C06 C11 C10 0.000 0.0 1 +JDH const_7 C06 C07 C08 N14 180.000 0.0 1 +JDH const_8 N14 C08 C09 C12 0.000 0.0 1 +JDH const_9 C09 C08 N14 C15 180.000 0.0 1 +JDH const_10 C08 C09 C12 C13 0.000 0.0 1 +JDH const_11 C09 C12 C13 N14 0.000 0.0 1 +JDH const_12 C12 C13 N14 C15 180.000 0.0 1 +JDH const_13 C15 C16 C29 C28 180.000 0.0 1 +JDH const_14 C17 C18 C19 C20 180.000 0.0 1 +JDH sp3_sp3_1 C26 C27 N21 C20 60.000 10.0 3 +JDH sp3_sp3_2 C22 C23 N24 C25 180.000 10.0 3 +JDH sp3_sp3_3 H24 C25 N24 C26 -60.000 10.0 3 +JDH sp2_sp3_1 C13 N14 C15 C16 -90.000 20.0 6 +JDH sp2_sp3_2 C17 C16 C15 N14 -90.000 20.0 6 +JDH const_15 C15 C16 C17 C18 180.000 0.0 1 +JDH const_16 C16 C17 C18 C19 0.000 0.0 1 +JDH sp2_sp3_3 C18 C19 C20 N21 -90.000 20.0 6 +JDH sp3_sp3_4 C19 C20 N21 C27 -60.000 10.0 3 +JDH sp3_sp3_5 C23 C22 N21 C20 180.000 10.0 3 +JDH sp3_sp3_6 N21 C22 C23 N24 180.000 10.0 3 +JDH sp3_sp3_7 C27 C26 N24 C25 60.000 10.0 3 +JDH sp3_sp3_8 N24 C26 C27 N21 60.000 10.0 3 +JDH const_17 C20 C19 C28 C29 180.000 0.0 1 +JDH const_18 C19 C28 C29 C16 0.000 0.0 1 +JDH sp2_sp2_2 C30 C02 N01 H13 180.000 5.0 2 +JDH const_19 N01 C02 N03 N04 180.000 0.0 1 +JDH const_20 N01 C02 C30 C31 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -323,72 +389,115 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -JDH chir_1 N21 C27 C22 C20 both -JDH chir_2 N24 C26 C23 C25 both +JDH chir_1 N21 C27 C22 C20 both +JDH chir_2 N24 C26 C23 C25 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JDH plan-1 C05 0.020 -JDH plan-1 C06 0.020 -JDH plan-1 C07 0.020 -JDH plan-1 C08 0.020 -JDH plan-1 C09 0.020 -JDH plan-1 C10 0.020 -JDH plan-1 C11 0.020 -JDH plan-1 C12 0.020 -JDH plan-1 C13 0.020 -JDH plan-1 C15 0.020 -JDH plan-1 H1 0.020 -JDH plan-1 H16 0.020 -JDH plan-1 H17 0.020 -JDH plan-1 H18 0.020 -JDH plan-1 H2 0.020 -JDH plan-1 N14 0.020 -JDH plan-2 C02 0.020 -JDH plan-2 C05 0.020 -JDH plan-2 C06 0.020 -JDH plan-2 C30 0.020 -JDH plan-2 C31 0.020 -JDH plan-2 H15 0.020 -JDH plan-2 N01 0.020 -JDH plan-2 N03 0.020 -JDH plan-2 N04 0.020 -JDH plan-3 C15 0.020 -JDH plan-3 C16 0.020 -JDH plan-3 C17 0.020 -JDH plan-3 C18 0.020 -JDH plan-3 C19 0.020 -JDH plan-3 C20 0.020 -JDH plan-3 C28 0.020 -JDH plan-3 C29 0.020 -JDH plan-3 H12 0.020 -JDH plan-3 H19 0.020 -JDH plan-3 H29 0.020 -JDH plan-3 H5 0.020 -JDH plan-4 C02 0.020 -JDH plan-4 H13 0.020 -JDH plan-4 H14 0.020 -JDH plan-4 N01 0.020 +JDH plan-1 C05 0.020 +JDH plan-1 C06 0.020 +JDH plan-1 C07 0.020 +JDH plan-1 C08 0.020 +JDH plan-1 C09 0.020 +JDH plan-1 C10 0.020 +JDH plan-1 C11 0.020 +JDH plan-1 C12 0.020 +JDH plan-1 H1 0.020 +JDH plan-1 H16 0.020 +JDH plan-1 H17 0.020 +JDH plan-1 N14 0.020 +JDH plan-2 C02 0.020 +JDH plan-2 C05 0.020 +JDH plan-2 C06 0.020 +JDH plan-2 C30 0.020 +JDH plan-2 C31 0.020 +JDH plan-2 H15 0.020 +JDH plan-2 N01 0.020 +JDH plan-2 N03 0.020 +JDH plan-2 N04 0.020 +JDH plan-3 C07 0.020 +JDH plan-3 C08 0.020 +JDH plan-3 C09 0.020 +JDH plan-3 C10 0.020 +JDH plan-3 C12 0.020 +JDH plan-3 C13 0.020 +JDH plan-3 C15 0.020 +JDH plan-3 H18 0.020 +JDH plan-3 H2 0.020 +JDH plan-3 N14 0.020 +JDH plan-4 C15 0.020 +JDH plan-4 C16 0.020 +JDH plan-4 C17 0.020 +JDH plan-4 C18 0.020 +JDH plan-4 C19 0.020 +JDH plan-4 C20 0.020 +JDH plan-4 C28 0.020 +JDH plan-4 C29 0.020 +JDH plan-4 H12 0.020 +JDH plan-4 H19 0.020 +JDH plan-4 H29 0.020 +JDH plan-4 H5 0.020 +JDH plan-5 C02 0.020 +JDH plan-5 H13 0.020 +JDH plan-5 H14 0.020 +JDH plan-5 N01 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JDH ring-1 C10 YES +JDH ring-1 C06 YES +JDH ring-1 C07 YES +JDH ring-1 C08 YES +JDH ring-1 C09 YES +JDH ring-1 C11 YES +JDH ring-2 C02 YES +JDH ring-2 N03 YES +JDH ring-2 N04 YES +JDH ring-2 C05 YES +JDH ring-2 C30 YES +JDH ring-3 C13 YES +JDH ring-3 C08 YES +JDH ring-3 C09 YES +JDH ring-3 C12 YES +JDH ring-3 N14 YES +JDH ring-4 C17 YES +JDH ring-4 C28 YES +JDH ring-4 C16 YES +JDH ring-4 C18 YES +JDH ring-4 C19 YES +JDH ring-4 C29 YES +JDH ring-5 C22 NO +JDH ring-5 C26 NO +JDH ring-5 N21 NO +JDH ring-5 C23 NO +JDH ring-5 N24 NO +JDH ring-5 C27 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JDH InChI InChI 1.03 InChI=1S/C25H27N7/c1-30-10-12-31(13-11-30)16-18-2-4-19(5-3-18)17-32-9-8-20-6-7-21(14-23(20)32)24-22(15-26)25(27)29-28-24/h2-9,14H,10-13,16-17H2,1H3,(H3,27,28,29) -JDH InChIKey InChI 1.03 DTFOFBCTICVEIL-UHFFFAOYSA-N -JDH SMILES_CANONICAL CACTVS 3.385 CN1CCN(CC1)Cc2ccc(Cn3ccc4ccc(cc34)c5n[nH]c(N)c5C#N)cc2 -JDH SMILES CACTVS 3.385 CN1CCN(CC1)Cc2ccc(Cn3ccc4ccc(cc34)c5n[nH]c(N)c5C#N)cc2 -JDH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CN1CCN(CC1)Cc2ccc(cc2)Cn3ccc4c3cc(cc4)c5c(c([nH]n5)N)C#N -JDH SMILES "OpenEye OEToolkits" 2.0.7 CN1CCN(CC1)Cc2ccc(cc2)Cn3ccc4c3cc(cc4)c5c(c([nH]n5)N)C#N +JDH InChI InChI 1.03 "InChI=1S/C25H27N7/c1-30-10-12-31(13-11-30)16-18-2-4-19(5-3-18)17-32-9-8-20-6-7-21(14-23(20)32)24-22(15-26)25(27)29-28-24/h2-9,14H,10-13,16-17H2,1H3,(H3,27,28,29)" +JDH InChIKey InChI 1.03 DTFOFBCTICVEIL-UHFFFAOYSA-N +JDH SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)Cc2ccc(Cn3ccc4ccc(cc34)c5n[nH]c(N)c5C#N)cc2" +JDH SMILES CACTVS 3.385 "CN1CCN(CC1)Cc2ccc(Cn3ccc4ccc(cc34)c5n[nH]c(N)c5C#N)cc2" +JDH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1)Cc2ccc(cc2)Cn3ccc4c3cc(cc4)c5c(c([nH]n5)N)C#N" +JDH SMILES "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1)Cc2ccc(cc2)Cn3ccc4c3cc(cc4)c5c(c([nH]n5)N)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JDH acedrg 243 "dictionary generator" -JDH acedrg_database 11 "data source" -JDH rdkit 2017.03.2 "Chemoinformatics tool" -JDH refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JDH acedrg 326 "dictionary generator" +JDH acedrg_database 12 "data source" +JDH rdkit 2023.03.3 "Chemoinformatics tool" +JDH servalcat 0.4.120 'optimization tool' diff --git a/j/JE8.cif b/j/JE8.cif index 6a30284d0..b9771580c 100644 --- a/j/JE8.cif +++ b/j/JE8.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,126 +7,180 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JE8 JE8 5-azanyl-3-[1-[[(3~{S})-1-methylpiperidin-3-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile NON-POLYMER 47 25 . -# +JE8 JE8 "5-azanyl-3-[1-[[(3~{S})-1-methylpiperidin-3-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile" NON-POLYMER 47 25 . + data_comp_JE8 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JE8 C10 C CR56 0 -23.354 21.130 -11.160 -JE8 C13 C CR5 0 -20.691 18.705 -12.262 -JE8 C15 C CSP 0 -20.491 16.434 -11.153 -JE8 C17 C CR5 0 -18.854 17.533 -12.696 -JE8 C21 C CR16 0 -23.092 18.424 -11.686 -JE8 C22 C CR16 0 -24.318 18.908 -11.284 -JE8 C24 C CR15 0 -25.554 21.103 -10.592 -JE8 C01 C CH3 0 -22.348 23.737 -5.931 -JE8 N02 N NT 0 -21.678 23.807 -7.235 -JE8 C03 C CH2 0 -22.636 23.739 -8.342 -JE8 C04 C CH2 0 -20.858 25.026 -7.354 -JE8 C05 C CH2 0 -20.089 25.053 -8.662 -JE8 C06 C CH2 0 -21.009 24.886 -9.858 -JE8 C07 C CH1 0 -21.945 23.689 -9.704 -JE8 C08 C CH2 0 -22.931 23.617 -10.856 -JE8 N09 N NR5 0 -23.757 22.411 -10.835 -JE8 C11 C CR16 0 -22.120 20.633 -11.563 -JE8 C12 C CR6 0 -21.987 19.267 -11.828 -JE8 C14 C CR5 0 -20.054 17.499 -11.984 -JE8 N16 N NSP 0 -20.844 15.549 -10.511 -JE8 N18 N NH2 0 -17.862 16.610 -12.771 -JE8 N19 N NR5 0 -18.822 18.707 -13.351 -JE8 N20 N NRD5 0 -19.940 19.433 -13.101 -JE8 C23 C CR56 0 -24.469 20.277 -11.014 -JE8 C25 C CR15 0 -25.089 22.375 -10.499 -JE8 H1 H H 0 -23.002 17.511 -11.863 -JE8 H2 H H 0 -25.053 18.330 -11.190 -JE8 H3 H H 0 -26.431 20.819 -10.412 -JE8 H4 H H 0 -22.108 24.510 -5.386 -JE8 H5 H H 0 -22.070 22.924 -5.470 -JE8 H6 H H 0 -23.316 23.721 -6.050 -JE8 H8 H H 0 -23.189 22.949 -8.240 -JE8 H9 H H 0 -23.219 24.514 -8.311 -JE8 H10 H H 0 -20.228 25.065 -6.613 -JE8 H11 H H 0 -21.435 25.807 -7.301 -JE8 H12 H H 0 -19.431 24.340 -8.661 -JE8 H13 H H 0 -19.615 25.895 -8.737 -JE8 H14 H H 0 -20.476 24.770 -10.660 -JE8 H15 H H 0 -21.540 25.690 -9.968 -JE8 H16 H H 0 -21.393 22.870 -9.735 -JE8 H17 H H 0 -22.431 23.651 -11.697 -JE8 H18 H H 0 -23.511 24.405 -10.819 -JE8 H19 H H 0 -21.380 21.200 -11.660 -JE8 H20 H H 0 -17.996 15.801 -12.467 -JE8 H21 H H 0 -17.093 16.826 -13.125 -JE8 H22 H H 0 -18.183 19.002 -13.881 -JE8 H23 H H 0 -25.591 23.115 -10.244 +JE8 C10 C1 C CR56 0 -23.249 20.915 -10.951 +JE8 C13 C2 C CR5 0 -20.510 18.542 -11.988 +JE8 C15 C3 C CSP 0 -20.853 16.159 -12.839 +JE8 C17 C4 C CR5 0 -18.715 17.396 -12.725 +JE8 C21 C5 C CR16 0 -22.904 18.203 -11.263 +JE8 C22 C6 C CR16 0 -24.124 18.663 -10.837 +JE8 C24 C7 C CR15 0 -25.420 20.851 -10.273 +JE8 C01 C8 C CH3 0 -22.448 24.415 -5.926 +JE8 N02 N1 N N30 0 -21.761 24.303 -7.252 +JE8 C03 C9 C CH2 0 -22.707 24.010 -8.348 +JE8 C04 C10 C CH2 0 -20.928 25.504 -7.549 +JE8 C05 C11 C CH2 0 -20.172 25.348 -8.865 +JE8 C06 C12 C CH2 0 -21.073 24.962 -10.024 +JE8 C07 C13 C CH1 0 -21.991 23.770 -9.706 +JE8 C08 C14 C CH2 0 -22.948 23.460 -10.868 +JE8 N09 N2 N NH0 0 -23.696 22.208 -10.715 +JE8 C11 C15 C CR16 0 -22.012 20.438 -11.375 +JE8 C12 C16 C CR6 0 -21.809 19.075 -11.522 +JE8 C14 C17 C CR5 0 -20.093 17.314 -12.503 +JE8 N16 N3 N NSP 0 -21.464 15.233 -13.108 +JE8 N18 N4 N NH2 0 -17.837 16.505 -13.227 +JE8 N19 N5 N NH1 0 -18.355 18.629 -12.308 +JE8 N20 N6 N N20 0 -19.422 19.322 -11.846 +JE8 C23 C18 C CR56 0 -24.317 20.038 -10.678 +JE8 C25 C19 C CR15 0 -25.015 22.142 -10.312 +JE8 H1 H1 H H 0 -22.785 17.277 -11.356 +JE8 H2 H2 H H 0 -24.826 18.064 -10.660 +JE8 H3 H3 H H 0 -26.275 20.545 -10.027 +JE8 H4 H4 H H 0 -23.090 25.160 -5.940 +JE8 H5 H5 H H 0 -21.784 24.573 -5.220 +JE8 H6 H6 H H 0 -22.926 23.579 -5.730 +JE8 H8 H8 H H 0 -23.220 23.215 -8.128 +JE8 H9 H9 H H 0 -23.337 24.743 -8.448 +JE8 H10 H10 H H 0 -21.495 26.298 -7.595 +JE8 H11 H11 H H 0 -20.284 25.637 -6.829 +JE8 H12 H12 H H 0 -19.728 26.185 -9.075 +JE8 H13 H13 H H 0 -19.484 24.672 -8.757 +JE8 H14 H14 H H 0 -21.618 25.727 -10.268 +JE8 H15 H15 H H 0 -20.522 24.739 -10.791 +JE8 H16 H16 H H 0 -21.399 22.983 -9.588 +JE8 H17 H17 H H 0 -23.585 24.202 -10.961 +JE8 H18 H18 H H 0 -22.431 23.412 -11.702 +JE8 H19 H19 H H 0 -21.307 21.035 -11.554 +JE8 H20 H20 H H 0 -18.116 15.718 -13.485 +JE8 H21 H21 H H 0 -16.992 16.719 -13.291 +JE8 H22 H22 H H 0 -17.539 18.962 -12.320 +JE8 H23 H23 H H 0 -25.542 22.881 -10.092 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JE8 C10 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>} +JE8 C13 C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,2|C<3>,3|H<1>} +JE8 C15 C(C[5a]C[5a]2)(N) +JE8 C17 C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NHH){1|C<3>} +JE8 C21 C[6a](C[6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +JE8 C22 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +JE8 C24 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>} +JE8 C01 C(N[6]C[6]2)(H)3 +JE8 N02 N[6](C[6]C[6]HH)2(CH3){2|C<4>,3|H<1>} +JE8 C03 C[6](C[6]C[6]CH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +JE8 C04 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +JE8 C05 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|H<1>,3|C<4>} +JE8 C06 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|N<3>,4|H<1>} +JE8 C07 C[6](C[6]C[6]HH)(C[6]N[6]HH)(CN[5a]HH)(H){2|C<4>,2|H<1>} +JE8 C08 C(N[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(H)2 +JE8 N09 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6]HH){2|C<3>,2|H<1>} +JE8 C11 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[5a]C[6a])(H){1|C<4>,1|H<1>,1|N<2>,4|C<3>} +JE8 C12 C[6a](C[5a]C[5a]N[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H){1|C<2>,1|H<1>,2|C<3>,2|N<3>} +JE8 C14 C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(CN){1|H<1>,2|C<3>} +JE8 N16 N(CC[5a]) +JE8 N18 N(C[5a]C[5a]N[5a])(H)2 +JE8 N19 N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H){1|C<2>,1|C<3>} +JE8 N20 N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|C<2>,1|N<3>,2|C<3>} +JE8 C23 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>} +JE8 C25 C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>} +JE8 H1 H(C[6a]C[6a]2) +JE8 H2 H(C[6a]C[5a,6a]C[6a]) +JE8 H3 H(C[5a]C[5a,6a]C[5a]) +JE8 H4 H(CN[6]HH) +JE8 H5 H(CN[6]HH) +JE8 H6 H(CN[6]HH) +JE8 H8 H(C[6]C[6]N[6]H) +JE8 H9 H(C[6]C[6]N[6]H) +JE8 H10 H(C[6]C[6]N[6]H) +JE8 H11 H(C[6]C[6]N[6]H) +JE8 H12 H(C[6]C[6]2H) +JE8 H13 H(C[6]C[6]2H) +JE8 H14 H(C[6]C[6]2H) +JE8 H15 H(C[6]C[6]2H) +JE8 H16 H(C[6]C[6]2C) +JE8 H17 H(CN[5a]C[6]H) +JE8 H18 H(CN[5a]C[6]H) +JE8 H19 H(C[6a]C[5a,6a]C[6a]) +JE8 H20 H(NC[5a]H) +JE8 H21 H(NC[5a]H) +JE8 H22 H(N[5a]C[5a]N[5a]) +JE8 H23 H(C[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JE8 C17 N18 SINGLE n 1.357 0.0178 1.357 0.0178 -JE8 C17 N19 SINGLE y 1.342 0.0116 1.342 0.0116 -JE8 C17 C14 DOUBLE y 1.408 0.0200 1.408 0.0200 -JE8 N19 N20 SINGLE y 1.352 0.0100 1.352 0.0100 -JE8 C15 N16 TRIPLE n 1.149 0.0200 1.149 0.0200 -JE8 C15 C14 SINGLE n 1.420 0.0100 1.420 0.0100 -JE8 C13 C14 SINGLE y 1.399 0.0200 1.399 0.0200 -JE8 C13 N20 DOUBLE y 1.340 0.0100 1.340 0.0100 -JE8 C13 C12 SINGLE n 1.473 0.0100 1.473 0.0100 -JE8 C21 C12 DOUBLE y 1.391 0.0100 1.391 0.0100 -JE8 C11 C12 SINGLE y 1.391 0.0100 1.391 0.0100 -JE8 C21 C22 SINGLE y 1.373 0.0102 1.373 0.0102 -JE8 C10 C11 DOUBLE y 1.387 0.0100 1.387 0.0100 -JE8 C22 C23 DOUBLE y 1.401 0.0100 1.401 0.0100 -JE8 C10 C23 SINGLE y 1.412 0.0100 1.412 0.0100 -JE8 C10 N09 SINGLE y 1.380 0.0115 1.380 0.0115 -JE8 C24 C23 SINGLE y 1.431 0.0170 1.431 0.0170 -JE8 C08 N09 SINGLE n 1.461 0.0100 1.461 0.0100 -JE8 C07 C08 SINGLE n 1.517 0.0106 1.517 0.0106 -JE8 N09 C25 SINGLE y 1.372 0.0110 1.372 0.0110 -JE8 C24 C25 DOUBLE y 1.356 0.0149 1.356 0.0149 -JE8 C06 C07 SINGLE n 1.526 0.0112 1.526 0.0112 -JE8 C05 C06 SINGLE n 1.517 0.0103 1.517 0.0103 -JE8 C03 C07 SINGLE n 1.525 0.0100 1.525 0.0100 -JE8 C04 C05 SINGLE n 1.514 0.0162 1.514 0.0162 -JE8 N02 C03 SINGLE n 1.461 0.0101 1.461 0.0101 -JE8 N02 C04 SINGLE n 1.466 0.0134 1.466 0.0134 -JE8 C01 N02 SINGLE n 1.462 0.0100 1.462 0.0100 -JE8 C21 H1 SINGLE n 1.082 0.0130 0.935 0.0100 -JE8 C22 H2 SINGLE n 1.082 0.0130 0.940 0.0143 -JE8 C24 H3 SINGLE n 1.082 0.0130 0.939 0.0147 -JE8 C01 H4 SINGLE n 1.089 0.0100 0.975 0.0100 -JE8 C01 H5 SINGLE n 1.089 0.0100 0.975 0.0100 -JE8 C01 H6 SINGLE n 1.089 0.0100 0.975 0.0100 -JE8 C03 H8 SINGLE n 1.089 0.0100 0.970 0.0100 -JE8 C03 H9 SINGLE n 1.089 0.0100 0.970 0.0100 -JE8 C04 H10 SINGLE n 1.089 0.0100 0.973 0.0129 -JE8 C04 H11 SINGLE n 1.089 0.0100 0.973 0.0129 -JE8 C05 H12 SINGLE n 1.089 0.0100 0.970 0.0100 -JE8 C05 H13 SINGLE n 1.089 0.0100 0.970 0.0100 -JE8 C06 H14 SINGLE n 1.089 0.0100 0.970 0.0100 -JE8 C06 H15 SINGLE n 1.089 0.0100 0.970 0.0100 -JE8 C07 H16 SINGLE n 1.089 0.0100 0.988 0.0159 -JE8 C08 H17 SINGLE n 1.089 0.0100 0.979 0.0150 -JE8 C08 H18 SINGLE n 1.089 0.0100 0.979 0.0150 -JE8 C11 H19 SINGLE n 1.082 0.0130 0.937 0.0100 -JE8 N18 H20 SINGLE n 1.016 0.0100 0.874 0.0200 -JE8 N18 H21 SINGLE n 1.016 0.0100 0.874 0.0200 -JE8 N19 H22 SINGLE n 1.016 0.0100 0.881 0.0200 -JE8 C25 H23 SINGLE n 1.082 0.0130 0.930 0.0100 +JE8 C17 N18 SINGLE n 1.346 0.0200 1.346 0.0200 +JE8 C17 N19 SINGLE y 1.352 0.0100 1.352 0.0100 +JE8 C17 C14 DOUBLE y 1.408 0.0200 1.408 0.0200 +JE8 N19 N20 SINGLE y 1.349 0.0148 1.349 0.0148 +JE8 C15 N16 TRIPLE n 1.142 0.0107 1.142 0.0107 +JE8 C15 C14 SINGLE n 1.422 0.0102 1.422 0.0102 +JE8 C13 C14 SINGLE y 1.384 0.0166 1.384 0.0166 +JE8 C13 N20 DOUBLE y 1.337 0.0141 1.337 0.0141 +JE8 C13 C12 SINGLE n 1.469 0.0100 1.469 0.0100 +JE8 C21 C12 DOUBLE y 1.414 0.0178 1.414 0.0178 +JE8 C11 C12 SINGLE y 1.372 0.0170 1.372 0.0170 +JE8 C21 C22 SINGLE y 1.371 0.0121 1.371 0.0121 +JE8 C10 C11 DOUBLE y 1.391 0.0100 1.391 0.0100 +JE8 C22 C23 DOUBLE y 1.400 0.0136 1.400 0.0136 +JE8 C10 C23 SINGLE y 1.410 0.0100 1.410 0.0100 +JE8 C10 N09 SINGLE y 1.385 0.0106 1.385 0.0106 +JE8 C24 C23 SINGLE y 1.430 0.0125 1.430 0.0125 +JE8 C08 N09 SINGLE n 1.463 0.0100 1.463 0.0100 +JE8 C07 C08 SINGLE n 1.528 0.0110 1.528 0.0110 +JE8 N09 C25 SINGLE y 1.377 0.0176 1.377 0.0176 +JE8 C24 C25 DOUBLE y 1.355 0.0117 1.355 0.0117 +JE8 C06 C07 SINGLE n 1.526 0.0109 1.526 0.0109 +JE8 C05 C06 SINGLE n 1.512 0.0106 1.512 0.0106 +JE8 C03 C07 SINGLE n 1.520 0.0200 1.520 0.0200 +JE8 C04 C05 SINGLE n 1.519 0.0124 1.519 0.0124 +JE8 N02 C03 SINGLE n 1.463 0.0100 1.463 0.0100 +JE8 N02 C04 SINGLE n 1.466 0.0134 1.466 0.0134 +JE8 C01 N02 SINGLE n 1.465 0.0172 1.465 0.0172 +JE8 C21 H1 SINGLE n 1.085 0.0150 0.940 0.0101 +JE8 C22 H2 SINGLE n 1.085 0.0150 0.940 0.0139 +JE8 C24 H3 SINGLE n 1.085 0.0150 0.941 0.0100 +JE8 C01 H4 SINGLE n 1.092 0.0100 0.980 0.0200 +JE8 C01 H5 SINGLE n 1.092 0.0100 0.980 0.0200 +JE8 C01 H6 SINGLE n 1.092 0.0100 0.980 0.0200 +JE8 C03 H8 SINGLE n 1.092 0.0100 0.970 0.0100 +JE8 C03 H9 SINGLE n 1.092 0.0100 0.970 0.0100 +JE8 C04 H10 SINGLE n 1.092 0.0100 0.973 0.0187 +JE8 C04 H11 SINGLE n 1.092 0.0100 0.973 0.0187 +JE8 C05 H12 SINGLE n 1.092 0.0100 0.970 0.0100 +JE8 C05 H13 SINGLE n 1.092 0.0100 0.970 0.0100 +JE8 C06 H14 SINGLE n 1.092 0.0100 0.970 0.0100 +JE8 C06 H15 SINGLE n 1.092 0.0100 0.970 0.0100 +JE8 C07 H16 SINGLE n 1.092 0.0100 0.991 0.0139 +JE8 C08 H17 SINGLE n 1.092 0.0100 0.982 0.0100 +JE8 C08 H18 SINGLE n 1.092 0.0100 0.982 0.0100 +JE8 C11 H19 SINGLE n 1.085 0.0150 0.942 0.0103 +JE8 N18 H20 SINGLE n 1.013 0.0120 0.874 0.0200 +JE8 N18 H21 SINGLE n 1.013 0.0120 0.874 0.0200 +JE8 N19 H22 SINGLE n 1.013 0.0120 0.881 0.0200 +JE8 C25 H23 SINGLE n 1.085 0.0150 0.934 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -135,95 +188,96 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JE8 C11 C10 C23 121.863 1.50 -JE8 C11 C10 N09 130.180 1.50 -JE8 C23 C10 N09 107.957 1.50 -JE8 C14 C13 N20 111.677 3.00 -JE8 C14 C13 C12 131.090 2.53 -JE8 N20 C13 C12 117.233 1.50 -JE8 N16 C15 C14 178.257 1.50 -JE8 N18 C17 N19 123.588 1.50 -JE8 N18 C17 C14 130.132 1.60 -JE8 N19 C17 C14 106.281 2.30 -JE8 C12 C21 C22 120.515 1.50 -JE8 C12 C21 H1 119.925 1.50 -JE8 C22 C21 H1 119.560 1.50 -JE8 C21 C22 C23 119.206 1.50 -JE8 C21 C22 H2 120.759 1.50 -JE8 C23 C22 H2 120.035 1.50 -JE8 C23 C24 C25 107.653 1.50 -JE8 C23 C24 H3 126.220 1.50 -JE8 C25 C24 H3 126.126 1.50 -JE8 N02 C01 H4 109.526 1.50 -JE8 N02 C01 H5 109.526 1.50 -JE8 N02 C01 H6 109.526 1.50 -JE8 H4 C01 H5 109.428 1.50 -JE8 H4 C01 H6 109.428 1.50 -JE8 H5 C01 H6 109.428 1.50 -JE8 C03 N02 C04 109.128 1.50 -JE8 C03 N02 C01 110.631 1.50 -JE8 C04 N02 C01 110.379 1.50 -JE8 C07 C03 N02 112.201 1.50 -JE8 C07 C03 H8 109.290 1.50 -JE8 C07 C03 H9 109.290 1.50 -JE8 N02 C03 H8 109.632 1.50 -JE8 N02 C03 H9 109.632 1.50 -JE8 H8 C03 H9 107.931 1.50 -JE8 C05 C04 N02 111.082 1.50 -JE8 C05 C04 H10 109.566 1.50 -JE8 C05 C04 H11 109.566 1.50 -JE8 N02 C04 H10 109.332 1.50 -JE8 N02 C04 H11 109.332 1.50 -JE8 H10 C04 H11 108.159 1.50 -JE8 C06 C05 C04 111.801 1.55 -JE8 C06 C05 H12 109.500 1.50 -JE8 C06 C05 H13 109.500 1.50 -JE8 C04 C05 H12 109.380 1.50 -JE8 C04 C05 H13 109.380 1.50 -JE8 H12 C05 H13 108.022 1.50 -JE8 C07 C06 C05 112.072 1.50 -JE8 C07 C06 H14 109.162 1.50 -JE8 C07 C06 H15 109.162 1.50 -JE8 C05 C06 H14 109.433 1.50 -JE8 C05 C06 H15 109.433 1.50 -JE8 H14 C06 H15 107.919 1.50 -JE8 C08 C07 C06 111.634 1.50 -JE8 C08 C07 C03 111.163 2.25 -JE8 C08 C07 H16 107.349 1.50 -JE8 C06 C07 C03 109.880 1.50 -JE8 C06 C07 H16 107.583 1.50 -JE8 C03 C07 H16 107.832 1.50 -JE8 N09 C08 C07 112.203 1.50 -JE8 N09 C08 H17 109.341 1.50 -JE8 N09 C08 H18 109.341 1.50 -JE8 C07 C08 H17 108.636 1.50 -JE8 C07 C08 H18 108.636 1.50 -JE8 H17 C08 H18 107.909 1.50 -JE8 C10 N09 C08 126.022 2.02 -JE8 C10 N09 C25 108.340 1.50 -JE8 C08 N09 C25 125.638 1.85 -JE8 C12 C11 C10 119.509 1.58 -JE8 C12 C11 H19 119.396 1.50 -JE8 C10 C11 H19 121.094 1.50 -JE8 C13 C12 C21 120.189 1.50 -JE8 C13 C12 C11 120.136 1.61 -JE8 C21 C12 C11 119.675 1.64 -JE8 C17 C14 C15 125.200 2.00 -JE8 C17 C14 C13 108.896 3.00 -JE8 C15 C14 C13 125.904 2.48 -JE8 C17 N18 H20 119.832 1.50 -JE8 C17 N18 H21 119.832 1.50 -JE8 H20 N18 H21 120.336 1.50 -JE8 C17 N19 N20 108.785 1.50 -JE8 C17 N19 H22 128.125 3.00 -JE8 N20 N19 H22 123.091 3.00 -JE8 N19 N20 C13 104.362 1.50 -JE8 C22 C23 C10 119.232 1.50 -JE8 C22 C23 C24 134.178 1.50 -JE8 C10 C23 C24 106.590 1.50 -JE8 N09 C25 C24 109.459 1.50 -JE8 N09 C25 H23 124.932 1.50 -JE8 C24 C25 H23 125.609 1.50 +JE8 C11 C10 C23 121.734 1.50 +JE8 C11 C10 N09 130.373 2.15 +JE8 C23 C10 N09 107.894 1.50 +JE8 C14 C13 N20 110.522 3.00 +JE8 C14 C13 C12 130.968 3.00 +JE8 N20 C13 C12 118.509 1.90 +JE8 N16 C15 C14 180.000 3.00 +JE8 N18 C17 N19 123.169 1.50 +JE8 N18 C17 C14 131.349 1.50 +JE8 N19 C17 C14 105.482 1.50 +JE8 C12 C21 C22 121.757 1.50 +JE8 C12 C21 H1 119.274 1.50 +JE8 C22 C21 H1 118.969 1.50 +JE8 C21 C22 C23 118.911 1.50 +JE8 C21 C22 H2 120.837 1.50 +JE8 C23 C22 H2 120.252 1.50 +JE8 C23 C24 C25 107.717 1.50 +JE8 C23 C24 H3 126.201 1.50 +JE8 C25 C24 H3 126.082 1.50 +JE8 N02 C01 H4 109.514 1.50 +JE8 N02 C01 H5 109.514 1.50 +JE8 N02 C01 H6 109.514 1.50 +JE8 H4 C01 H5 109.444 1.72 +JE8 H4 C01 H6 109.444 1.72 +JE8 H5 C01 H6 109.444 1.72 +JE8 C03 N02 C04 109.264 1.69 +JE8 C03 N02 C01 110.631 1.50 +JE8 C04 N02 C01 110.377 1.50 +JE8 C07 C03 N02 112.251 1.50 +JE8 C07 C03 H8 109.285 1.50 +JE8 C07 C03 H9 109.285 1.50 +JE8 N02 C03 H8 109.632 1.50 +JE8 N02 C03 H9 109.632 1.50 +JE8 H8 C03 H9 107.940 1.50 +JE8 C05 C04 N02 111.017 1.50 +JE8 C05 C04 H10 109.570 1.50 +JE8 C05 C04 H11 109.570 1.50 +JE8 N02 C04 H10 109.333 1.50 +JE8 N02 C04 H11 109.333 1.50 +JE8 H10 C04 H11 108.220 1.50 +JE8 C06 C05 C04 111.768 3.00 +JE8 C06 C05 H12 109.441 1.50 +JE8 C06 C05 H13 109.441 1.50 +JE8 C04 C05 H12 109.342 1.50 +JE8 C04 C05 H13 109.342 1.50 +JE8 H12 C05 H13 107.996 1.76 +JE8 C07 C06 C05 112.157 1.50 +JE8 C07 C06 H14 109.154 1.50 +JE8 C07 C06 H15 109.154 1.50 +JE8 C05 C06 H14 109.443 1.50 +JE8 C05 C06 H15 109.443 1.50 +JE8 H14 C06 H15 107.916 1.50 +JE8 C08 C07 C06 110.967 1.84 +JE8 C08 C07 C03 111.156 3.00 +JE8 C08 C07 H16 108.101 1.50 +JE8 C06 C07 C03 109.551 1.83 +JE8 C06 C07 H16 107.539 2.72 +JE8 C03 C07 H16 107.517 1.50 +JE8 N09 C08 C07 112.496 2.47 +JE8 N09 C08 H17 109.207 1.50 +JE8 N09 C08 H18 109.207 1.50 +JE8 C07 C08 H17 109.060 1.50 +JE8 C07 C08 H18 109.060 1.50 +JE8 H17 C08 H18 107.848 1.50 +JE8 C10 N09 C08 126.401 3.00 +JE8 C10 N09 C25 108.214 1.50 +JE8 C08 N09 C25 125.385 3.00 +JE8 C12 C11 C10 119.501 2.56 +JE8 C12 C11 H19 119.599 1.50 +JE8 C10 C11 H19 120.900 1.50 +JE8 C13 C12 C21 120.248 1.59 +JE8 C13 C12 C11 120.645 1.50 +JE8 C21 C12 C11 119.107 1.50 +JE8 C17 C14 C15 125.777 3.00 +JE8 C17 C14 C13 109.347 3.00 +JE8 C15 C14 C13 124.876 3.00 +JE8 C17 N18 H20 119.669 1.50 +JE8 C17 N18 H21 119.669 1.50 +JE8 H20 N18 H21 120.661 3.00 +JE8 C17 N19 N20 109.898 1.50 +JE8 C17 N19 H22 126.273 1.50 +JE8 N20 N19 H22 123.829 3.00 +JE8 N19 N20 C13 104.750 1.50 +JE8 C22 C23 C10 118.989 1.50 +JE8 C22 C23 C24 134.462 2.47 +JE8 C10 C23 C24 106.549 1.50 +JE8 N09 C25 C24 109.626 1.50 +JE8 N09 C25 H23 124.893 1.50 +JE8 C24 C25 H23 125.481 1.83 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -234,33 +288,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JE8 const_56 C11 C10 N09 C08 0.000 10.0 2 -JE8 const_sp2_sp2_1 C23 C10 C11 C12 0.000 5.0 2 -JE8 const_21 C11 C10 C23 C22 0.000 10.0 2 -JE8 sp3_sp3_34 N02 C04 C05 C06 60.000 10.0 3 -JE8 sp3_sp3_25 C04 C05 C06 C07 -60.000 10.0 3 -JE8 sp3_sp3_17 C05 C06 C07 C08 180.000 10.0 3 -JE8 sp3_sp3_43 C06 C07 C08 N09 180.000 10.0 3 -JE8 sp2_sp3_2 C10 N09 C08 C07 -90.000 10.0 6 -JE8 const_34 C24 C25 N09 C08 180.000 10.0 2 -JE8 const_sp2_sp2_6 C10 C11 C12 C13 180.000 5.0 2 -JE8 sp2_sp2_5 C21 C12 C13 C14 180.000 5.0 2 -JE8 const_38 N20 C13 C14 C15 180.000 10.0 2 -JE8 const_51 C14 C13 N20 N19 0.000 10.0 2 -JE8 const_49 C17 N19 N20 C13 0.000 10.0 2 -JE8 other_tor_1 N16 C15 C14 C17 90.000 10.0 1 -JE8 const_44 C15 C14 C17 N18 0.000 10.0 2 -JE8 sp2_sp2_1 N19 C17 N18 H20 180.000 5.0 2 -JE8 const_47 N18 C17 N19 N20 180.000 10.0 2 -JE8 const_11 C13 C12 C21 C22 180.000 10.0 2 -JE8 const_13 C12 C21 C22 C23 0.000 10.0 2 -JE8 const_17 C21 C22 C23 C10 0.000 10.0 2 -JE8 const_27 C22 C23 C24 C25 180.000 10.0 2 -JE8 const_29 C23 C24 C25 N09 0.000 10.0 2 -JE8 sp3_sp3_58 H4 C01 N02 C03 180.000 10.0 3 -JE8 sp3_sp3_53 C05 C04 N02 C01 -60.000 10.0 3 -JE8 sp3_sp3_2 C07 C03 N02 C01 180.000 10.0 3 -JE8 sp3_sp3_8 N02 C03 C07 C08 60.000 10.0 3 +JE8 const_0 C11 C10 N09 C08 0.000 0.0 1 +JE8 const_1 C23 C10 C11 C12 0.000 0.0 1 +JE8 const_2 C11 C10 C23 C22 0.000 0.0 1 +JE8 sp3_sp3_1 N02 C04 C05 C06 60.000 10.0 3 +JE8 sp3_sp3_2 C04 C05 C06 C07 -60.000 10.0 3 +JE8 sp3_sp3_3 C05 C06 C07 C08 180.000 10.0 3 +JE8 sp3_sp3_4 C06 C07 C08 N09 180.000 10.0 3 +JE8 sp2_sp3_1 C10 N09 C08 C07 -90.000 20.0 6 +JE8 const_3 C24 C25 N09 C08 180.000 0.0 1 +JE8 const_4 C10 C11 C12 C13 180.000 0.0 1 +JE8 sp2_sp2_1 C21 C12 C13 C14 180.000 5.0 2 +JE8 const_5 N20 C13 C14 C15 180.000 0.0 1 +JE8 const_6 C14 C13 N20 N19 0.000 0.0 1 +JE8 const_7 C17 N19 N20 C13 0.000 0.0 1 +JE8 const_8 C15 C14 C17 N18 0.000 0.0 1 +JE8 sp2_sp2_2 N19 C17 N18 H20 180.000 5.0 2 +JE8 const_9 N18 C17 N19 N20 180.000 0.0 1 +JE8 const_10 C13 C12 C21 C22 180.000 0.0 1 +JE8 const_11 C12 C21 C22 C23 0.000 0.0 1 +JE8 const_12 C21 C22 C23 C10 0.000 0.0 1 +JE8 const_13 C22 C23 C24 C25 180.000 0.0 1 +JE8 const_14 C23 C24 C25 N09 0.000 0.0 1 +JE8 sp3_sp3_5 H4 C01 N02 C03 -60.000 10.0 3 +JE8 sp3_sp3_6 C05 C04 N02 C01 -60.000 10.0 3 +JE8 sp3_sp3_7 C07 C03 N02 C01 180.000 10.0 3 +JE8 sp3_sp3_8 N02 C03 C07 C08 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -269,60 +323,97 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -JE8 chir_1 N02 C03 C04 C01 negative -JE8 chir_2 C07 C08 C03 C06 positive +JE8 chir_1 C07 C08 C03 C06 positive +JE8 chir_2 N02 C03 C04 C01 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JE8 plan-1 C08 0.020 -JE8 plan-1 C10 0.020 -JE8 plan-1 C11 0.020 -JE8 plan-1 C12 0.020 -JE8 plan-1 C13 0.020 -JE8 plan-1 C21 0.020 -JE8 plan-1 C22 0.020 -JE8 plan-1 C23 0.020 -JE8 plan-1 C24 0.020 -JE8 plan-1 C25 0.020 -JE8 plan-1 H1 0.020 -JE8 plan-1 H19 0.020 -JE8 plan-1 H2 0.020 -JE8 plan-1 H23 0.020 -JE8 plan-1 H3 0.020 -JE8 plan-1 N09 0.020 -JE8 plan-2 C12 0.020 -JE8 plan-2 C13 0.020 -JE8 plan-2 C14 0.020 -JE8 plan-2 C15 0.020 -JE8 plan-2 C17 0.020 -JE8 plan-2 H22 0.020 -JE8 plan-2 N18 0.020 -JE8 plan-2 N19 0.020 -JE8 plan-2 N20 0.020 -JE8 plan-3 C17 0.020 -JE8 plan-3 H20 0.020 -JE8 plan-3 H21 0.020 -JE8 plan-3 N18 0.020 +JE8 plan-1 C08 0.020 +JE8 plan-1 C10 0.020 +JE8 plan-1 C11 0.020 +JE8 plan-1 C22 0.020 +JE8 plan-1 C23 0.020 +JE8 plan-1 C24 0.020 +JE8 plan-1 C25 0.020 +JE8 plan-1 H23 0.020 +JE8 plan-1 H3 0.020 +JE8 plan-1 N09 0.020 +JE8 plan-2 C10 0.020 +JE8 plan-2 C11 0.020 +JE8 plan-2 C12 0.020 +JE8 plan-2 C13 0.020 +JE8 plan-2 C21 0.020 +JE8 plan-2 C22 0.020 +JE8 plan-2 C23 0.020 +JE8 plan-2 C24 0.020 +JE8 plan-2 H1 0.020 +JE8 plan-2 H19 0.020 +JE8 plan-2 H2 0.020 +JE8 plan-2 N09 0.020 +JE8 plan-3 C12 0.020 +JE8 plan-3 C13 0.020 +JE8 plan-3 C14 0.020 +JE8 plan-3 C15 0.020 +JE8 plan-3 C17 0.020 +JE8 plan-3 H22 0.020 +JE8 plan-3 N18 0.020 +JE8 plan-3 N19 0.020 +JE8 plan-3 N20 0.020 +JE8 plan-4 C17 0.020 +JE8 plan-4 H20 0.020 +JE8 plan-4 H21 0.020 +JE8 plan-4 N18 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JE8 ring-1 C10 YES +JE8 ring-1 C24 YES +JE8 ring-1 N09 YES +JE8 ring-1 C23 YES +JE8 ring-1 C25 YES +JE8 ring-2 C10 YES +JE8 ring-2 C21 YES +JE8 ring-2 C22 YES +JE8 ring-2 C11 YES +JE8 ring-2 C12 YES +JE8 ring-2 C23 YES +JE8 ring-3 N02 NO +JE8 ring-3 C03 NO +JE8 ring-3 C04 NO +JE8 ring-3 C05 NO +JE8 ring-3 C06 NO +JE8 ring-3 C07 NO +JE8 ring-4 C13 YES +JE8 ring-4 C17 YES +JE8 ring-4 C14 YES +JE8 ring-4 N19 YES +JE8 ring-4 N20 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JE8 InChI InChI 1.03 InChI=1S/C19H22N6/c1-24-7-2-3-13(11-24)12-25-8-6-14-4-5-15(9-17(14)25)18-16(10-20)19(21)23-22-18/h4-6,8-9,13H,2-3,7,11-12H2,1H3,(H3,21,22,23)/t13-/m0/s1 -JE8 InChIKey InChI 1.03 AJRDTQMINSKQOE-ZDUSSCGKSA-N -JE8 SMILES_CANONICAL CACTVS 3.385 CN1CCC[C@@H](C1)Cn2ccc3ccc(cc23)c4n[nH]c(N)c4C#N -JE8 SMILES CACTVS 3.385 CN1CCC[CH](C1)Cn2ccc3ccc(cc23)c4n[nH]c(N)c4C#N -JE8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CN1CCC[C@@H](C1)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N -JE8 SMILES "OpenEye OEToolkits" 2.0.7 CN1CCCC(C1)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N +JE8 InChI InChI 1.03 "InChI=1S/C19H22N6/c1-24-7-2-3-13(11-24)12-25-8-6-14-4-5-15(9-17(14)25)18-16(10-20)19(21)23-22-18/h4-6,8-9,13H,2-3,7,11-12H2,1H3,(H3,21,22,23)/t13-/m0/s1" +JE8 InChIKey InChI 1.03 AJRDTQMINSKQOE-ZDUSSCGKSA-N +JE8 SMILES_CANONICAL CACTVS 3.385 "CN1CCC[C@@H](C1)Cn2ccc3ccc(cc23)c4n[nH]c(N)c4C#N" +JE8 SMILES CACTVS 3.385 "CN1CCC[CH](C1)Cn2ccc3ccc(cc23)c4n[nH]c(N)c4C#N" +JE8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCC[C@@H](C1)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N" +JE8 SMILES "OpenEye OEToolkits" 2.0.7 "CN1CCCC(C1)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JE8 acedrg 243 "dictionary generator" -JE8 acedrg_database 11 "data source" -JE8 rdkit 2017.03.2 "Chemoinformatics tool" -JE8 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JE8 acedrg 326 "dictionary generator" +JE8 acedrg_database 12 "data source" +JE8 rdkit 2023.03.3 "Chemoinformatics tool" +JE8 servalcat 0.4.120 'optimization tool' diff --git a/j/JEB.cif b/j/JEB.cif index f17fb973f..408410942 100644 --- a/j/JEB.cif +++ b/j/JEB.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,108 +7,153 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JEB JEB 5-azanyl-3-[1-(pyridin-3-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile NON-POLYMER 38 24 . -# +JEB JEB "5-azanyl-3-[1-(pyridin-3-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile" NON-POLYMER 38 24 . + data_comp_JEB -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JEB C10 C CR16 0 -22.802 18.399 -12.243 -JEB C13 C CR56 0 -23.350 20.942 -11.295 -JEB C17 C CR6 0 -22.516 23.488 -9.258 -JEB C20 C CR16 0 -21.368 23.725 -6.783 -JEB C21 C CR16 0 -20.578 23.339 -7.847 -JEB C22 C CR16 0 -21.163 23.220 -9.102 -JEB C24 C CR15 0 -25.537 20.576 -10.746 -JEB N01 N NH2 0 -17.294 17.546 -13.320 -JEB C02 C CR5 0 -18.454 18.246 -13.241 -JEB N03 N NR5 0 -18.724 19.318 -14.007 -JEB N04 N NRD5 0 -19.951 19.822 -13.721 -JEB C05 C CR5 0 -20.458 19.047 -12.753 -JEB C06 C CR5 0 -19.564 18.047 -12.418 -JEB C07 C CSP 0 -19.723 17.026 -11.444 -JEB N08 N NSP 0 -19.867 16.172 -10.684 -JEB C09 C CR6 0 -21.802 19.374 -12.246 -JEB C11 C CR16 0 -24.069 18.675 -11.774 -JEB C12 C CR56 0 -24.365 19.960 -11.290 -JEB C14 C CR16 0 -22.076 20.655 -11.768 -JEB N15 N NT 0 -23.889 22.102 -10.776 -JEB C16 C CH2 0 -23.202 23.376 -10.593 -JEB C18 C CR16 0 -23.221 23.868 -8.129 -JEB N19 N NRD6 0 -22.682 23.992 -6.902 -JEB C23 C CR15 0 -25.219 21.862 -10.447 -JEB H1 H H 0 -22.612 17.542 -12.564 -JEB H2 H H 0 -20.973 23.806 -5.932 -JEB H3 H H 0 -19.661 23.161 -7.725 -JEB H4 H H 0 -20.642 22.958 -9.843 -JEB H5 H H 0 -26.372 20.167 -10.619 -JEB H6 H H 0 -17.222 16.776 -12.913 -JEB H7 H H 0 -16.622 17.868 -13.777 -JEB H8 H H 0 -18.204 19.676 -14.621 -JEB H9 H H 0 -24.735 18.011 -11.777 -JEB H10 H H 0 -21.402 21.305 -11.773 -JEB H11 H H 0 -22.536 23.482 -11.302 -JEB H12 H H 0 -23.852 24.102 -10.678 -JEB H13 H H 0 -24.138 24.051 -8.227 -JEB H14 H H 0 -25.794 22.493 -10.079 +JEB C10 C1 C CR16 0 -22.744 18.455 -12.069 +JEB C13 C2 C CR56 0 -23.431 20.978 -11.212 +JEB C17 C3 C CR6 0 -22.559 23.457 -9.273 +JEB C20 C4 C CR16 0 -21.162 23.521 -6.932 +JEB C21 C5 C CR16 0 -20.468 23.474 -8.114 +JEB C22 C6 C CR16 0 -21.174 23.441 -9.299 +JEB C24 C7 C CR15 0 -25.638 20.568 -10.848 +JEB N01 N1 N NH2 0 -17.241 17.603 -13.262 +JEB C02 C8 C CR5 0 -18.326 18.349 -12.976 +JEB N03 N2 N NH1 0 -18.330 19.698 -13.039 +JEB N04 N3 N N20 0 -19.541 20.202 -12.708 +JEB C05 C9 C CR5 0 -20.344 19.167 -12.394 +JEB C06 C10 C CR5 0 -19.620 17.990 -12.587 +JEB C07 C11 C CSP 0 -20.011 16.636 -12.390 +JEB N08 N4 N NSP 0 -20.324 15.550 -12.231 +JEB C09 C12 C CR6 0 -21.744 19.467 -12.023 +JEB C11 C13 C CR16 0 -24.050 18.697 -11.725 +JEB C12 C14 C CR56 0 -24.415 19.972 -11.283 +JEB C14 C15 C CR16 0 -22.110 20.724 -11.570 +JEB N15 N5 N NH0 0 -24.042 22.131 -10.751 +JEB C16 C16 C CH2 0 -23.401 23.421 -10.523 +JEB C18 C17 C CR16 0 -23.166 23.502 -8.029 +JEB N19 N6 N N20 0 -22.497 23.535 -6.867 +JEB C23 C18 C CR15 0 -25.377 21.860 -10.537 +JEB H1 H1 H H 0 -22.516 17.597 -12.374 +JEB H2 H2 H H 0 -20.677 23.543 -6.125 +JEB H3 H3 H H 0 -19.525 23.465 -8.117 +JEB H4 H4 H H 0 -20.715 23.409 -10.123 +JEB H5 H5 H H 0 -26.474 20.141 -10.788 +JEB H6 H6 H H 0 -17.285 16.732 -13.208 +JEB H7 H7 H H 0 -16.497 17.996 -13.501 +JEB H8 H8 H H 0 -17.648 20.208 -13.266 +JEB H9 H9 H H 0 -24.694 18.015 -11.779 +JEB H10 H10 H H 0 -21.461 21.405 -11.518 +JEB H11 H11 H H 0 -24.092 24.112 -10.460 +JEB H12 H12 H H 0 -22.838 23.634 -11.296 +JEB H13 H13 H H 0 -24.112 23.513 -7.997 +JEB H14 H14 H H 0 -26.004 22.478 -10.225 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JEB C10 C[6a](C[6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +JEB C13 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>} +JEB C17 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN[5a]HH){1|C<3>,1|H<1>} +JEB C20 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +JEB C21 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|C<4>} +JEB C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|N<2>,2|H<1>} +JEB C24 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>} +JEB N01 N(C[5a]C[5a]N[5a])(H)2 +JEB C02 C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NHH){1|C<3>} +JEB N03 N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H){1|C<2>,1|C<3>} +JEB N04 N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|C<2>,1|N<3>,2|C<3>} +JEB C05 C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,2|C<3>,3|H<1>} +JEB C06 C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(CN){1|H<1>,2|C<3>} +JEB C07 C(C[5a]C[5a]2)(N) +JEB N08 N(CC[5a]) +JEB C09 C[6a](C[5a]C[5a]N[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H){1|C<2>,1|H<1>,2|C<3>,2|N<3>} +JEB C11 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +JEB C12 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>} +JEB C14 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[5a]C[6a])(H){1|C<4>,1|H<1>,1|N<2>,4|C<3>} +JEB N15 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH){2|C<3>,2|H<1>} +JEB C16 C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2 +JEB C18 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +JEB N19 N[6a](C[6a]C[6a]H)2{1|C<3>,1|C<4>,1|H<1>} +JEB C23 C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>} +JEB H1 H(C[6a]C[6a]2) +JEB H2 H(C[6a]C[6a]N[6a]) +JEB H3 H(C[6a]C[6a]2) +JEB H4 H(C[6a]C[6a]2) +JEB H5 H(C[5a]C[5a,6a]C[5a]) +JEB H6 H(NC[5a]H) +JEB H7 H(NC[5a]H) +JEB H8 H(N[5a]C[5a]N[5a]) +JEB H9 H(C[6a]C[5a,6a]C[6a]) +JEB H10 H(C[6a]C[5a,6a]C[6a]) +JEB H11 H(CC[6a]N[5a]H) +JEB H12 H(CC[6a]N[5a]H) +JEB H13 H(C[6a]C[6a]N[6a]) +JEB H14 H(C[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JEB N01 C02 SINGLE n 1.357 0.0178 1.357 0.0178 -JEB C02 N03 SINGLE y 1.342 0.0116 1.342 0.0116 -JEB C02 C06 DOUBLE y 1.408 0.0200 1.408 0.0200 -JEB C07 N08 TRIPLE n 1.149 0.0200 1.149 0.0200 -JEB N03 N04 SINGLE y 1.352 0.0100 1.352 0.0100 -JEB C06 C07 SINGLE n 1.420 0.0100 1.420 0.0100 -JEB C05 C06 SINGLE y 1.399 0.0200 1.399 0.0200 -JEB N04 C05 DOUBLE y 1.340 0.0100 1.340 0.0100 -JEB C05 C09 SINGLE n 1.473 0.0100 1.473 0.0100 -JEB C10 C09 DOUBLE y 1.391 0.0100 1.391 0.0100 -JEB C09 C14 SINGLE y 1.391 0.0100 1.391 0.0100 -JEB C10 C11 SINGLE y 1.373 0.0102 1.373 0.0102 -JEB C13 C14 DOUBLE y 1.387 0.0100 1.387 0.0100 -JEB C11 C12 DOUBLE y 1.401 0.0100 1.401 0.0100 -JEB C13 C12 SINGLE y 1.412 0.0100 1.412 0.0100 -JEB C13 N15 SINGLE y 1.381 0.0100 1.381 0.0100 -JEB C24 C12 SINGLE y 1.431 0.0170 1.431 0.0170 -JEB N15 C16 SINGLE n 1.459 0.0100 1.459 0.0100 -JEB N15 C23 SINGLE y 1.390 0.0166 1.390 0.0166 -JEB C17 C16 SINGLE n 1.505 0.0100 1.505 0.0100 -JEB C24 C23 DOUBLE y 1.356 0.0149 1.356 0.0149 -JEB C17 C22 DOUBLE y 1.384 0.0100 1.384 0.0100 -JEB C21 C22 SINGLE y 1.375 0.0185 1.375 0.0185 -JEB C17 C18 SINGLE y 1.381 0.0100 1.381 0.0100 -JEB C20 C21 DOUBLE y 1.368 0.0200 1.368 0.0200 -JEB C18 N19 DOUBLE y 1.342 0.0117 1.342 0.0117 -JEB C20 N19 SINGLE y 1.338 0.0156 1.338 0.0156 -JEB C10 H1 SINGLE n 1.082 0.0130 0.935 0.0100 -JEB C20 H2 SINGLE n 1.082 0.0130 0.942 0.0166 -JEB C21 H3 SINGLE n 1.082 0.0130 0.942 0.0124 -JEB C22 H4 SINGLE n 1.082 0.0130 0.943 0.0173 -JEB C24 H5 SINGLE n 1.082 0.0130 0.939 0.0147 -JEB N01 H6 SINGLE n 1.016 0.0100 0.874 0.0200 -JEB N01 H7 SINGLE n 1.016 0.0100 0.874 0.0200 -JEB N03 H8 SINGLE n 1.016 0.0100 0.881 0.0200 -JEB C11 H9 SINGLE n 1.082 0.0130 0.940 0.0143 -JEB C14 H10 SINGLE n 1.082 0.0130 0.937 0.0100 -JEB C16 H11 SINGLE n 1.089 0.0100 0.979 0.0121 -JEB C16 H12 SINGLE n 1.089 0.0100 0.979 0.0121 -JEB C18 H13 SINGLE n 1.082 0.0130 0.940 0.0200 -JEB C23 H14 SINGLE n 1.082 0.0130 0.930 0.0100 +JEB N01 C02 SINGLE n 1.346 0.0200 1.346 0.0200 +JEB C02 N03 SINGLE y 1.352 0.0100 1.352 0.0100 +JEB C02 C06 DOUBLE y 1.408 0.0200 1.408 0.0200 +JEB C07 N08 TRIPLE n 1.142 0.0107 1.142 0.0107 +JEB N03 N04 SINGLE y 1.349 0.0148 1.349 0.0148 +JEB C06 C07 SINGLE n 1.422 0.0102 1.422 0.0102 +JEB C05 C06 SINGLE y 1.384 0.0166 1.384 0.0166 +JEB N04 C05 DOUBLE y 1.337 0.0141 1.337 0.0141 +JEB C05 C09 SINGLE n 1.469 0.0100 1.469 0.0100 +JEB C10 C09 DOUBLE y 1.414 0.0178 1.414 0.0178 +JEB C09 C14 SINGLE y 1.372 0.0170 1.372 0.0170 +JEB C10 C11 SINGLE y 1.371 0.0121 1.371 0.0121 +JEB C13 C14 DOUBLE y 1.391 0.0100 1.391 0.0100 +JEB C11 C12 DOUBLE y 1.400 0.0136 1.400 0.0136 +JEB C13 C12 SINGLE y 1.410 0.0100 1.410 0.0100 +JEB C13 N15 SINGLE y 1.382 0.0100 1.382 0.0100 +JEB C24 C12 SINGLE y 1.430 0.0125 1.430 0.0125 +JEB N15 C16 SINGLE n 1.457 0.0100 1.457 0.0100 +JEB N15 C23 SINGLE y 1.379 0.0100 1.379 0.0100 +JEB C17 C16 SINGLE n 1.505 0.0100 1.505 0.0100 +JEB C24 C23 DOUBLE y 1.355 0.0117 1.355 0.0117 +JEB C17 C22 DOUBLE y 1.385 0.0100 1.385 0.0100 +JEB C21 C22 SINGLE y 1.378 0.0184 1.378 0.0184 +JEB C17 C18 SINGLE y 1.385 0.0100 1.385 0.0100 +JEB C20 C21 DOUBLE y 1.371 0.0187 1.371 0.0187 +JEB C18 N19 DOUBLE y 1.342 0.0145 1.342 0.0145 +JEB C20 N19 SINGLE y 1.337 0.0200 1.337 0.0200 +JEB C10 H1 SINGLE n 1.085 0.0150 0.940 0.0101 +JEB C20 H2 SINGLE n 1.085 0.0150 0.942 0.0182 +JEB C21 H3 SINGLE n 1.085 0.0150 0.943 0.0128 +JEB C22 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +JEB C24 H5 SINGLE n 1.085 0.0150 0.941 0.0100 +JEB N01 H6 SINGLE n 1.013 0.0120 0.874 0.0200 +JEB N01 H7 SINGLE n 1.013 0.0120 0.874 0.0200 +JEB N03 H8 SINGLE n 1.013 0.0120 0.881 0.0200 +JEB C11 H9 SINGLE n 1.085 0.0150 0.940 0.0139 +JEB C14 H10 SINGLE n 1.085 0.0150 0.942 0.0103 +JEB C16 H11 SINGLE n 1.092 0.0100 0.979 0.0122 +JEB C16 H12 SINGLE n 1.092 0.0100 0.979 0.0122 +JEB C18 H13 SINGLE n 1.085 0.0150 0.947 0.0200 +JEB C23 H14 SINGLE n 1.085 0.0150 0.934 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -117,72 +161,73 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JEB C09 C10 C11 120.515 1.50 -JEB C09 C10 H1 119.925 1.50 -JEB C11 C10 H1 119.560 1.50 -JEB C14 C13 C12 121.863 1.50 -JEB C14 C13 N15 130.524 1.50 -JEB C12 C13 N15 107.613 1.50 -JEB C16 C17 C22 122.055 1.88 -JEB C16 C17 C18 120.817 1.67 -JEB C22 C17 C18 117.128 1.50 -JEB C21 C20 N19 123.375 1.50 -JEB C21 C20 H2 118.540 1.50 -JEB N19 C20 H2 118.085 1.50 -JEB C22 C21 C20 118.616 1.50 -JEB C22 C21 H3 120.698 1.50 -JEB C20 C21 H3 120.686 1.50 -JEB C17 C22 C21 119.287 1.50 -JEB C17 C22 H4 120.376 1.50 -JEB C21 C22 H4 120.337 1.50 -JEB C12 C24 C23 107.637 1.50 -JEB C12 C24 H5 126.229 1.50 -JEB C23 C24 H5 126.135 1.50 -JEB C02 N01 H6 119.832 1.50 -JEB C02 N01 H7 119.832 1.50 -JEB H6 N01 H7 120.336 1.50 -JEB N01 C02 N03 123.588 1.50 -JEB N01 C02 C06 130.132 1.60 -JEB N03 C02 C06 106.281 2.30 -JEB C02 N03 N04 108.785 1.50 -JEB C02 N03 H8 128.125 3.00 -JEB N04 N03 H8 123.091 3.00 -JEB N03 N04 C05 104.362 1.50 -JEB C06 C05 N04 111.677 3.00 -JEB C06 C05 C09 131.090 2.53 -JEB N04 C05 C09 117.233 1.50 -JEB C02 C06 C07 125.200 2.00 -JEB C02 C06 C05 108.896 3.00 -JEB C07 C06 C05 125.904 2.48 -JEB N08 C07 C06 178.257 1.50 -JEB C05 C09 C10 120.189 1.50 -JEB C05 C09 C14 120.136 1.61 -JEB C10 C09 C14 119.675 1.64 -JEB C10 C11 C12 119.206 1.50 -JEB C10 C11 H9 120.759 1.50 -JEB C12 C11 H9 120.035 1.50 -JEB C11 C12 C13 119.232 1.50 -JEB C11 C12 C24 133.763 1.50 -JEB C13 C12 C24 107.005 1.50 -JEB C09 C14 C13 119.509 1.58 -JEB C09 C14 H10 119.396 1.50 -JEB C13 C14 H10 121.094 1.50 -JEB C13 N15 C16 125.410 2.28 -JEB C13 N15 C23 108.355 1.50 -JEB C16 N15 C23 124.337 1.50 -JEB N15 C16 C17 112.900 1.65 -JEB N15 C16 H11 108.841 1.50 -JEB N15 C16 H12 108.841 1.50 -JEB C17 C16 H11 108.883 1.50 -JEB C17 C16 H12 108.883 1.50 -JEB H11 C16 H12 107.872 1.50 -JEB C17 C18 N19 124.479 1.50 -JEB C17 C18 H13 117.660 1.50 -JEB N19 C18 H13 117.861 1.50 -JEB C18 N19 C20 117.115 1.50 -JEB N15 C23 C24 109.638 1.50 -JEB N15 C23 H14 124.520 1.74 -JEB C24 C23 H14 125.842 1.50 +JEB C09 C10 C11 121.757 1.50 +JEB C09 C10 H1 119.274 1.50 +JEB C11 C10 H1 118.969 1.50 +JEB C14 C13 C12 121.734 1.50 +JEB C14 C13 N15 130.373 2.15 +JEB C12 C13 N15 107.894 1.50 +JEB C16 C17 C22 122.314 2.76 +JEB C16 C17 C18 120.386 2.37 +JEB C22 C17 C18 117.300 1.50 +JEB C21 C20 N19 123.085 2.84 +JEB C21 C20 H2 118.672 1.50 +JEB N19 C20 H2 118.244 1.50 +JEB C22 C21 C20 118.679 1.50 +JEB C22 C21 H3 120.676 1.50 +JEB C20 C21 H3 120.645 1.50 +JEB C17 C22 C21 119.555 1.50 +JEB C17 C22 H4 120.216 1.50 +JEB C21 C22 H4 120.229 1.50 +JEB C12 C24 C23 107.717 1.50 +JEB C12 C24 H5 126.201 1.50 +JEB C23 C24 H5 126.082 1.50 +JEB C02 N01 H6 119.669 1.50 +JEB C02 N01 H7 119.669 1.50 +JEB H6 N01 H7 120.661 3.00 +JEB N01 C02 N03 123.169 1.50 +JEB N01 C02 C06 131.349 1.50 +JEB N03 C02 C06 105.482 1.50 +JEB C02 N03 N04 109.898 1.50 +JEB C02 N03 H8 126.273 1.50 +JEB N04 N03 H8 123.829 3.00 +JEB N03 N04 C05 104.750 1.50 +JEB C06 C05 N04 110.522 3.00 +JEB C06 C05 C09 130.968 3.00 +JEB N04 C05 C09 118.509 1.90 +JEB C02 C06 C07 125.777 3.00 +JEB C02 C06 C05 109.347 3.00 +JEB C07 C06 C05 124.876 3.00 +JEB N08 C07 C06 180.000 3.00 +JEB C05 C09 C10 120.248 1.59 +JEB C05 C09 C14 120.645 1.50 +JEB C10 C09 C14 119.107 1.50 +JEB C10 C11 C12 118.911 1.50 +JEB C10 C11 H9 120.837 1.50 +JEB C12 C11 H9 120.252 1.50 +JEB C11 C12 C13 118.989 1.50 +JEB C11 C12 C24 134.462 2.47 +JEB C13 C12 C24 106.549 1.50 +JEB C09 C14 C13 119.501 2.56 +JEB C09 C14 H10 119.599 1.50 +JEB C13 C14 H10 120.900 1.50 +JEB C13 N15 C16 126.164 1.50 +JEB C13 N15 C23 108.214 1.50 +JEB C16 N15 C23 125.622 2.04 +JEB N15 C16 C17 113.488 1.55 +JEB N15 C16 H11 108.828 1.50 +JEB N15 C16 H12 108.828 1.50 +JEB C17 C16 H11 108.922 1.50 +JEB C17 C16 H12 108.922 1.50 +JEB H11 C16 H12 107.841 1.50 +JEB C17 C18 N19 124.196 1.50 +JEB C17 C18 H13 117.876 1.50 +JEB N19 C18 H13 117.928 1.50 +JEB C18 N19 C20 117.184 1.50 +JEB N15 C23 C24 109.626 1.50 +JEB N15 C23 H14 124.893 1.50 +JEB C24 C23 H14 125.481 1.83 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -193,95 +238,131 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JEB const_15 C05 C09 C10 C11 180.000 10.0 2 -JEB const_65 C09 C10 C11 C12 0.000 10.0 2 -JEB const_sp2_sp2_7 C06 C05 N04 N03 0.000 5.0 2 -JEB const_10 N04 C05 C06 C07 180.000 10.0 2 -JEB sp2_sp2_5 C06 C05 C09 C10 180.000 5.0 2 -JEB other_tor_1 N08 C07 C06 C02 90.000 10.0 1 -JEB const_19 C05 C09 C14 C13 180.000 10.0 2 -JEB const_29 C10 C11 C12 C13 0.000 10.0 2 -JEB sp2_sp3_2 C13 N15 C16 C17 -90.000 10.0 6 -JEB const_42 C24 C23 N15 C16 180.000 10.0 2 -JEB const_25 C11 C12 C13 C14 0.000 10.0 2 -JEB const_21 C12 C13 C14 C09 0.000 10.0 2 -JEB const_72 C14 C13 N15 C16 0.000 10.0 2 -JEB const_59 C17 C18 N19 C20 0.000 10.0 2 -JEB sp2_sp3_8 C22 C17 C16 N15 -90.000 10.0 6 -JEB const_75 C16 C17 C18 N19 180.000 10.0 2 -JEB const_47 C16 C17 C22 C21 180.000 10.0 2 -JEB const_57 C21 C20 N19 C18 0.000 10.0 2 -JEB const_53 N19 C20 C21 C22 0.000 10.0 2 -JEB const_49 C20 C21 C22 C17 0.000 10.0 2 -JEB const_35 C11 C12 C24 C23 180.000 10.0 2 -JEB const_37 N15 C23 C24 C12 0.000 10.0 2 -JEB sp2_sp2_1 N03 C02 N01 H6 180.000 5.0 2 -JEB const_64 N01 C02 C06 C07 0.000 10.0 2 -JEB const_sp2_sp2_3 N01 C02 N03 N04 180.000 5.0 2 -JEB const_sp2_sp2_5 C02 N03 N04 C05 0.000 5.0 2 +JEB const_0 C05 C09 C10 C11 180.000 0.0 1 +JEB const_1 C09 C10 C11 C12 0.000 0.0 1 +JEB const_2 C06 C05 N04 N03 0.000 0.0 1 +JEB const_3 N04 C05 C06 C07 180.000 0.0 1 +JEB sp2_sp2_1 C06 C05 C09 C10 180.000 5.0 2 +JEB const_4 C05 C09 C14 C13 180.000 0.0 1 +JEB const_5 C10 C11 C12 C13 0.000 0.0 1 +JEB sp2_sp3_1 C13 N15 C16 C17 -90.000 20.0 6 +JEB const_6 C24 C23 N15 C16 180.000 0.0 1 +JEB const_7 C11 C12 C13 C14 0.000 0.0 1 +JEB const_8 C12 C13 C14 C09 0.000 0.0 1 +JEB const_9 C14 C13 N15 C16 0.000 0.0 1 +JEB const_10 C17 C18 N19 C20 0.000 0.0 1 +JEB sp2_sp3_2 C22 C17 C16 N15 -90.000 20.0 6 +JEB const_11 C16 C17 C18 N19 180.000 0.0 1 +JEB const_12 C16 C17 C22 C21 180.000 0.0 1 +JEB const_13 C21 C20 N19 C18 0.000 0.0 1 +JEB const_14 N19 C20 C21 C22 0.000 0.0 1 +JEB const_15 C20 C21 C22 C17 0.000 0.0 1 +JEB const_16 C11 C12 C24 C23 180.000 0.0 1 +JEB const_17 N15 C23 C24 C12 0.000 0.0 1 +JEB sp2_sp2_2 N03 C02 N01 H6 180.000 5.0 2 +JEB const_18 N01 C02 C06 C07 0.000 0.0 1 +JEB const_19 N01 C02 N03 N04 180.000 0.0 1 +JEB const_20 C02 N03 N04 C05 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JEB plan-1 C05 0.020 -JEB plan-1 C09 0.020 -JEB plan-1 C10 0.020 -JEB plan-1 C11 0.020 -JEB plan-1 C12 0.020 -JEB plan-1 C13 0.020 -JEB plan-1 C14 0.020 -JEB plan-1 C16 0.020 -JEB plan-1 C23 0.020 -JEB plan-1 C24 0.020 -JEB plan-1 H1 0.020 -JEB plan-1 H10 0.020 -JEB plan-1 H14 0.020 -JEB plan-1 H5 0.020 -JEB plan-1 H9 0.020 -JEB plan-1 N15 0.020 -JEB plan-2 C02 0.020 -JEB plan-2 C05 0.020 -JEB plan-2 C06 0.020 -JEB plan-2 C07 0.020 -JEB plan-2 C09 0.020 -JEB plan-2 H8 0.020 -JEB plan-2 N01 0.020 -JEB plan-2 N03 0.020 -JEB plan-2 N04 0.020 -JEB plan-3 C16 0.020 -JEB plan-3 C17 0.020 -JEB plan-3 C18 0.020 -JEB plan-3 C20 0.020 -JEB plan-3 C21 0.020 -JEB plan-3 C22 0.020 -JEB plan-3 H13 0.020 -JEB plan-3 H2 0.020 -JEB plan-3 H3 0.020 -JEB plan-3 H4 0.020 -JEB plan-3 N19 0.020 -JEB plan-4 C02 0.020 -JEB plan-4 H6 0.020 -JEB plan-4 H7 0.020 -JEB plan-4 N01 0.020 +JEB plan-1 C05 0.020 +JEB plan-1 C09 0.020 +JEB plan-1 C10 0.020 +JEB plan-1 C11 0.020 +JEB plan-1 C12 0.020 +JEB plan-1 C13 0.020 +JEB plan-1 C14 0.020 +JEB plan-1 C24 0.020 +JEB plan-1 H1 0.020 +JEB plan-1 H10 0.020 +JEB plan-1 H9 0.020 +JEB plan-1 N15 0.020 +JEB plan-2 C02 0.020 +JEB plan-2 C05 0.020 +JEB plan-2 C06 0.020 +JEB plan-2 C07 0.020 +JEB plan-2 C09 0.020 +JEB plan-2 H8 0.020 +JEB plan-2 N01 0.020 +JEB plan-2 N03 0.020 +JEB plan-2 N04 0.020 +JEB plan-3 C11 0.020 +JEB plan-3 C12 0.020 +JEB plan-3 C13 0.020 +JEB plan-3 C14 0.020 +JEB plan-3 C16 0.020 +JEB plan-3 C23 0.020 +JEB plan-3 C24 0.020 +JEB plan-3 H14 0.020 +JEB plan-3 H5 0.020 +JEB plan-3 N15 0.020 +JEB plan-4 C16 0.020 +JEB plan-4 C17 0.020 +JEB plan-4 C18 0.020 +JEB plan-4 C20 0.020 +JEB plan-4 C21 0.020 +JEB plan-4 C22 0.020 +JEB plan-4 H13 0.020 +JEB plan-4 H2 0.020 +JEB plan-4 H3 0.020 +JEB plan-4 H4 0.020 +JEB plan-4 N19 0.020 +JEB plan-5 C02 0.020 +JEB plan-5 H6 0.020 +JEB plan-5 H7 0.020 +JEB plan-5 N01 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JEB ring-1 C10 YES +JEB ring-1 C13 YES +JEB ring-1 C09 YES +JEB ring-1 C11 YES +JEB ring-1 C12 YES +JEB ring-1 C14 YES +JEB ring-2 C02 YES +JEB ring-2 N03 YES +JEB ring-2 N04 YES +JEB ring-2 C05 YES +JEB ring-2 C06 YES +JEB ring-3 C13 YES +JEB ring-3 C24 YES +JEB ring-3 C12 YES +JEB ring-3 N15 YES +JEB ring-3 C23 YES +JEB ring-4 C17 YES +JEB ring-4 C20 YES +JEB ring-4 C21 YES +JEB ring-4 C22 YES +JEB ring-4 C18 YES +JEB ring-4 N19 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JEB InChI InChI 1.03 InChI=1S/C18H14N6/c19-9-15-17(22-23-18(15)20)14-4-3-13-5-7-24(16(13)8-14)11-12-2-1-6-21-10-12/h1-8,10H,11H2,(H3,20,22,23) -JEB InChIKey InChI 1.03 LBFCIYHKVAYEJG-UHFFFAOYSA-N -JEB SMILES_CANONICAL CACTVS 3.385 Nc1[nH]nc(c2ccc3ccn(Cc4cccnc4)c3c2)c1C#N -JEB SMILES CACTVS 3.385 Nc1[nH]nc(c2ccc3ccn(Cc4cccnc4)c3c2)c1C#N -JEB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(cnc1)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N -JEB SMILES "OpenEye OEToolkits" 2.0.7 c1cc(cnc1)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N +JEB InChI InChI 1.03 "InChI=1S/C18H14N6/c19-9-15-17(22-23-18(15)20)14-4-3-13-5-7-24(16(13)8-14)11-12-2-1-6-21-10-12/h1-8,10H,11H2,(H3,20,22,23)" +JEB InChIKey InChI 1.03 LBFCIYHKVAYEJG-UHFFFAOYSA-N +JEB SMILES_CANONICAL CACTVS 3.385 "Nc1[nH]nc(c2ccc3ccn(Cc4cccnc4)c3c2)c1C#N" +JEB SMILES CACTVS 3.385 "Nc1[nH]nc(c2ccc3ccn(Cc4cccnc4)c3c2)c1C#N" +JEB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N" +JEB SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JEB acedrg 243 "dictionary generator" -JEB acedrg_database 11 "data source" -JEB rdkit 2017.03.2 "Chemoinformatics tool" -JEB refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JEB acedrg 326 "dictionary generator" +JEB acedrg_database 12 "data source" +JEB rdkit 2023.03.3 "Chemoinformatics tool" +JEB servalcat 0.4.120 'optimization tool' diff --git a/j/JEE.cif b/j/JEE.cif index 94c72309a..479c864f2 100644 --- a/j/JEE.cif +++ b/j/JEE.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,143 +7,205 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JEE JEE 5-azanyl-3-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile NON-POLYMER 55 31 . -# +JEE JEE "5-azanyl-3-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile" NON-POLYMER 55 31 . + data_comp_JEE -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JEE C10 C CR16 0 -24.618 -18.796 11.659 -JEE C13 C CR15 0 -25.912 -22.150 11.086 -JEE C15 C CH2 0 -23.873 -23.630 11.163 -JEE C17 C CR16 0 -23.522 -23.666 8.672 -JEE C20 C CH2 0 -20.457 -24.103 6.468 -JEE C22 C CH2 0 -20.796 -26.501 6.157 -JEE C26 C CH2 0 -18.771 -25.449 5.313 -JEE C28 C CR16 0 -21.618 -23.959 10.079 -JEE N01 N NH2 0 -17.778 -17.317 12.124 -JEE C02 C CR5 0 -18.881 -18.101 12.232 -JEE N03 N NR5 0 -18.912 -19.239 12.948 -JEE N04 N NRD5 0 -20.136 -19.820 12.886 -JEE C05 C CR5 0 -20.892 -19.035 12.104 -JEE C06 C CR6 0 -22.294 -19.436 11.874 -JEE C07 C CR16 0 -22.628 -20.777 11.668 -JEE C08 C CR56 0 -23.958 -21.120 11.459 -JEE C09 C CR56 0 -24.972 -20.138 11.450 -JEE C11 C CR16 0 -23.297 -18.464 11.868 -JEE C12 C CR15 0 -26.200 -20.829 11.211 -JEE N14 N NR5 0 -24.556 -22.347 11.238 -JEE C16 C CR6 0 -22.986 -23.758 9.949 -JEE C18 C CR16 0 -22.712 -23.777 7.551 -JEE C19 C CR6 0 -21.346 -23.979 7.683 -JEE N21 N NT 0 -19.820 -25.420 6.340 -JEE C23 C CH2 0 -20.169 -27.708 5.504 -JEE O24 O O2 0 -19.663 -27.436 4.201 -JEE C25 C CH2 0 -19.258 -26.081 4.033 -JEE C27 C CR16 0 -20.808 -24.070 8.958 -JEE C29 C CR5 0 -20.152 -17.939 11.675 -JEE C30 C CSP 0 -20.564 -16.866 10.841 -JEE N31 N NSP 0 -20.893 -15.974 10.195 -JEE H1 H H 0 -25.283 -18.131 11.656 -JEE H2 H H 0 -26.531 -22.824 10.926 -JEE H3 H H 0 -24.543 -24.344 11.145 -JEE H4 H H 0 -23.333 -23.747 11.972 -JEE H5 H H 0 -24.448 -23.527 8.564 -JEE H6 H H 0 -19.760 -23.414 6.526 -JEE H7 H H 0 -20.985 -23.923 5.660 -JEE H8 H H 0 -21.155 -26.764 7.034 -JEE H9 H H 0 -21.548 -26.186 5.607 -JEE H10 H H 0 -18.000 -25.957 5.653 -JEE H11 H H 0 -18.461 -24.536 5.120 -JEE H12 H H 0 -21.235 -24.022 10.937 -JEE H13 H H 0 -17.032 -17.561 12.509 -JEE H14 H H 0 -17.818 -16.569 11.673 -JEE H15 H H 0 -18.250 -19.592 13.410 -JEE H16 H H 0 -21.955 -21.429 11.674 -JEE H17 H H 0 -23.071 -17.567 12.006 -JEE H18 H H 0 -27.053 -20.440 11.150 -JEE H19 H H 0 -23.095 -23.714 6.693 -JEE H21 H H 0 -20.842 -28.415 5.439 -JEE H22 H H 0 -19.442 -28.040 6.069 -JEE H23 H H 0 -18.538 -26.049 3.372 -JEE H24 H H 0 -20.009 -25.562 3.681 -JEE H25 H H 0 -19.883 -24.208 9.065 +JEE C10 C1 C CR16 0 -24.511 -18.799 11.763 +JEE C13 C2 C CR15 0 -25.661 -22.139 10.928 +JEE C15 C3 C CH2 0 -23.604 -23.584 11.061 +JEE C17 C4 C CR16 0 -23.629 -24.084 8.603 +JEE C20 C5 C CH2 0 -20.949 -24.195 5.912 +JEE C22 C6 C CH2 0 -20.951 -26.621 5.444 +JEE C26 C7 C CH2 0 -19.043 -25.256 4.770 +JEE C28 C8 C CR16 0 -21.537 -23.558 9.607 +JEE N01 N1 N NH2 0 -17.755 -17.176 13.043 +JEE C02 C9 C CR5 0 -18.803 -18.005 12.869 +JEE N03 N2 N NH1 0 -18.743 -19.330 13.122 +JEE N04 N3 N N20 0 -19.924 -19.935 12.858 +JEE C05 C10 C CR5 0 -20.788 -18.984 12.453 +JEE C06 C11 C CR6 0 -22.159 -19.396 12.085 +JEE C07 C12 C CR16 0 -22.462 -20.721 11.817 +JEE C08 C13 C CR56 0 -23.766 -21.084 11.492 +JEE C09 C14 C CR56 0 -24.804 -20.133 11.463 +JEE C11 C15 C CR16 0 -23.222 -18.450 12.074 +JEE C12 C16 C CR15 0 -25.993 -20.838 11.104 +JEE N14 N4 N NH0 0 -24.313 -22.314 11.165 +JEE C16 C17 C CR6 0 -22.902 -23.753 9.732 +JEE C18 C18 C CR16 0 -23.008 -24.232 7.375 +JEE C19 C19 C CR6 0 -21.634 -24.051 7.249 +JEE N21 N5 N N30 0 -20.139 -25.420 5.755 +JEE C23 C20 C CH2 0 -20.086 -27.857 5.329 +JEE O24 O1 O O2 0 -18.691 -27.574 5.489 +JEE C25 C21 C CH2 0 -18.229 -26.523 4.632 +JEE C27 C22 C CR16 0 -20.907 -23.704 8.383 +JEE C29 C23 C CR5 0 -20.108 -17.767 12.428 +JEE C30 C24 C CSP 0 -20.572 -16.475 12.055 +JEE N31 N6 N NSP 0 -20.944 -15.438 11.754 +JEE H1 H1 H H 0 -25.192 -18.151 11.746 +JEE H2 H2 H H 0 -26.253 -22.821 10.688 +JEE H3 H3 H H 0 -22.948 -23.643 11.786 +JEE H4 H4 H H 0 -24.245 -24.315 11.179 +JEE H5 H5 H H 0 -24.561 -24.216 8.672 +JEE H6 H6 H H 0 -21.621 -24.155 5.193 +JEE H7 H7 H H 0 -20.378 -23.407 5.773 +JEE H8 H8 H H 0 -21.615 -26.762 6.154 +JEE H9 H9 H H 0 -21.437 -26.487 4.600 +JEE H10 H10 H H 0 -19.415 -25.013 3.893 +JEE H11 H11 H H 0 -18.449 -24.528 5.057 +JEE H12 H12 H H 0 -21.028 -23.327 10.368 +JEE H13 H13 H H 0 -16.994 -17.495 13.332 +JEE H14 H14 H H 0 -17.840 -16.324 12.866 +JEE H15 H15 H H 0 -18.038 -19.770 13.414 +JEE H16 H16 H H 0 -21.775 -21.364 11.823 +JEE H17 H17 H H 0 -23.038 -17.551 12.273 +JEE H18 H18 H H 0 -26.852 -20.466 11.002 +JEE H19 H19 H H 0 -23.521 -24.463 6.617 +JEE H21 H21 H H 0 -20.358 -28.500 6.018 +JEE H22 H22 H H 0 -20.235 -28.275 4.452 +JEE H23 H23 H H 0 -18.260 -26.827 3.697 +JEE H24 H24 H H 0 -17.294 -26.325 4.852 +JEE H25 H25 H H 0 -19.975 -23.572 8.318 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JEE C10 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +JEE C13 C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>} +JEE C15 C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2 +JEE C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +JEE C20 C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +JEE C22 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +JEE C26 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +JEE C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +JEE N01 N(C[5a]C[5a]N[5a])(H)2 +JEE C02 C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NHH){1|C<3>} +JEE N03 N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H){1|C<2>,1|C<3>} +JEE N04 N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|C<2>,1|N<3>,2|C<3>} +JEE C05 C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,2|C<3>,3|H<1>} +JEE C06 C[6a](C[5a]C[5a]N[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H){1|C<2>,1|H<1>,2|C<3>,2|N<3>} +JEE C07 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[5a]C[6a])(H){1|C<4>,1|H<1>,1|N<2>,4|C<3>} +JEE C08 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>} +JEE C09 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>} +JEE C11 C[6a](C[6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +JEE C12 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>} +JEE N14 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH){2|C<3>,2|H<1>} +JEE C16 C[6a](C[6a]C[6a]H)2(CN[5a]HH){1|C<3>,2|H<1>} +JEE C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +JEE C19 C[6a](C[6a]C[6a]H)2(CN[6]HH){1|C<3>,2|H<1>} +JEE N21 N[6](C[6]C[6]HH)2(CC[6a]HH){1|O<2>,4|H<1>} +JEE C23 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +JEE O24 O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +JEE C25 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +JEE C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +JEE C29 C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(CN){1|H<1>,2|C<3>} +JEE C30 C(C[5a]C[5a]2)(N) +JEE N31 N(CC[5a]) +JEE H1 H(C[6a]C[5a,6a]C[6a]) +JEE H2 H(C[5a]C[5a]N[5a]) +JEE H3 H(CC[6a]N[5a]H) +JEE H4 H(CC[6a]N[5a]H) +JEE H5 H(C[6a]C[6a]2) +JEE H6 H(CC[6a]N[6]H) +JEE H7 H(CC[6a]N[6]H) +JEE H8 H(C[6]C[6]N[6]H) +JEE H9 H(C[6]C[6]N[6]H) +JEE H10 H(C[6]C[6]N[6]H) +JEE H11 H(C[6]C[6]N[6]H) +JEE H12 H(C[6a]C[6a]2) +JEE H13 H(NC[5a]H) +JEE H14 H(NC[5a]H) +JEE H15 H(N[5a]C[5a]N[5a]) +JEE H16 H(C[6a]C[5a,6a]C[6a]) +JEE H17 H(C[6a]C[6a]2) +JEE H18 H(C[5a]C[5a,6a]C[5a]) +JEE H19 H(C[6a]C[6a]2) +JEE H21 H(C[6]C[6]O[6]H) +JEE H22 H(C[6]C[6]O[6]H) +JEE H23 H(C[6]C[6]O[6]H) +JEE H24 H(C[6]C[6]O[6]H) +JEE H25 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JEE O24 C25 SINGLE n 1.420 0.0100 1.420 0.0100 -JEE C26 C25 SINGLE n 1.506 0.0100 1.506 0.0100 -JEE C23 O24 SINGLE n 1.420 0.0100 1.420 0.0100 -JEE C26 N21 SINGLE n 1.459 0.0100 1.459 0.0100 -JEE C22 C23 SINGLE n 1.506 0.0100 1.506 0.0100 -JEE C20 N21 SINGLE n 1.462 0.0104 1.462 0.0104 -JEE C20 C19 SINGLE n 1.509 0.0100 1.509 0.0100 -JEE C22 N21 SINGLE n 1.459 0.0100 1.459 0.0100 -JEE C18 C19 SINGLE y 1.383 0.0102 1.383 0.0102 -JEE C17 C18 DOUBLE y 1.384 0.0100 1.384 0.0100 -JEE C19 C27 DOUBLE y 1.383 0.0102 1.383 0.0102 -JEE C17 C16 SINGLE y 1.385 0.0100 1.385 0.0100 -JEE C28 C27 SINGLE y 1.384 0.0100 1.384 0.0100 -JEE C28 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 -JEE C15 C16 SINGLE n 1.510 0.0100 1.510 0.0100 -JEE C13 C12 DOUBLE y 1.356 0.0149 1.356 0.0149 -JEE C13 N14 SINGLE y 1.377 0.0100 1.377 0.0100 -JEE C09 C12 SINGLE y 1.431 0.0170 1.431 0.0170 -JEE C15 N14 SINGLE n 1.456 0.0100 1.456 0.0100 -JEE C08 N14 SINGLE y 1.383 0.0100 1.383 0.0100 -JEE C08 C09 SINGLE y 1.412 0.0100 1.412 0.0100 -JEE C10 C09 DOUBLE y 1.401 0.0100 1.401 0.0100 -JEE C07 C08 DOUBLE y 1.387 0.0100 1.387 0.0100 -JEE C10 C11 SINGLE y 1.373 0.0102 1.373 0.0102 -JEE C06 C07 SINGLE y 1.391 0.0100 1.391 0.0100 -JEE C06 C11 DOUBLE y 1.391 0.0100 1.391 0.0100 -JEE C05 C06 SINGLE n 1.473 0.0100 1.473 0.0100 -JEE N04 C05 DOUBLE y 1.340 0.0100 1.340 0.0100 -JEE C05 C29 SINGLE y 1.399 0.0200 1.399 0.0200 -JEE N03 N04 SINGLE y 1.352 0.0100 1.352 0.0100 -JEE C30 N31 TRIPLE n 1.149 0.0200 1.149 0.0200 -JEE C29 C30 SINGLE n 1.420 0.0100 1.420 0.0100 -JEE C02 C29 DOUBLE y 1.408 0.0200 1.408 0.0200 -JEE C02 N03 SINGLE y 1.342 0.0116 1.342 0.0116 -JEE N01 C02 SINGLE n 1.357 0.0178 1.357 0.0178 -JEE C10 H1 SINGLE n 1.082 0.0130 0.940 0.0143 -JEE C13 H2 SINGLE n 1.082 0.0130 0.930 0.0100 -JEE C15 H3 SINGLE n 1.089 0.0100 0.979 0.0121 -JEE C15 H4 SINGLE n 1.089 0.0100 0.979 0.0121 -JEE C17 H5 SINGLE n 1.082 0.0130 0.942 0.0167 -JEE C20 H6 SINGLE n 1.089 0.0100 0.982 0.0103 -JEE C20 H7 SINGLE n 1.089 0.0100 0.982 0.0103 -JEE C22 H8 SINGLE n 1.089 0.0100 0.983 0.0103 -JEE C22 H9 SINGLE n 1.089 0.0100 0.983 0.0103 -JEE C26 H10 SINGLE n 1.089 0.0100 0.983 0.0103 -JEE C26 H11 SINGLE n 1.089 0.0100 0.983 0.0103 -JEE C28 H12 SINGLE n 1.082 0.0130 0.942 0.0167 -JEE N01 H13 SINGLE n 1.016 0.0100 0.874 0.0200 -JEE N01 H14 SINGLE n 1.016 0.0100 0.874 0.0200 -JEE N03 H15 SINGLE n 1.016 0.0100 0.881 0.0200 -JEE C07 H16 SINGLE n 1.082 0.0130 0.937 0.0100 -JEE C11 H17 SINGLE n 1.082 0.0130 0.935 0.0100 -JEE C12 H18 SINGLE n 1.082 0.0130 0.939 0.0147 -JEE C18 H19 SINGLE n 1.082 0.0130 0.942 0.0167 -JEE C23 H21 SINGLE n 1.089 0.0100 0.978 0.0127 -JEE C23 H22 SINGLE n 1.089 0.0100 0.978 0.0127 -JEE C25 H23 SINGLE n 1.089 0.0100 0.978 0.0127 -JEE C25 H24 SINGLE n 1.089 0.0100 0.978 0.0127 -JEE C27 H25 SINGLE n 1.082 0.0130 0.942 0.0167 +JEE O24 C25 SINGLE n 1.420 0.0130 1.420 0.0130 +JEE C26 C25 SINGLE n 1.506 0.0113 1.506 0.0113 +JEE C23 O24 SINGLE n 1.420 0.0130 1.420 0.0130 +JEE C26 N21 SINGLE n 1.460 0.0124 1.460 0.0124 +JEE C22 C23 SINGLE n 1.506 0.0113 1.506 0.0113 +JEE C20 N21 SINGLE n 1.464 0.0100 1.464 0.0100 +JEE C20 C19 SINGLE n 1.506 0.0100 1.506 0.0100 +JEE C22 N21 SINGLE n 1.460 0.0124 1.460 0.0124 +JEE C18 C19 SINGLE y 1.390 0.0115 1.390 0.0115 +JEE C17 C18 DOUBLE y 1.384 0.0132 1.384 0.0132 +JEE C19 C27 DOUBLE y 1.390 0.0115 1.390 0.0115 +JEE C17 C16 SINGLE y 1.383 0.0103 1.383 0.0103 +JEE C28 C27 SINGLE y 1.384 0.0132 1.384 0.0132 +JEE C28 C16 DOUBLE y 1.383 0.0103 1.383 0.0103 +JEE C15 C16 SINGLE n 1.511 0.0100 1.511 0.0100 +JEE C13 C12 DOUBLE y 1.355 0.0117 1.355 0.0117 +JEE C13 N14 SINGLE y 1.379 0.0100 1.379 0.0100 +JEE C09 C12 SINGLE y 1.430 0.0125 1.430 0.0125 +JEE C15 N14 SINGLE n 1.457 0.0100 1.457 0.0100 +JEE C08 N14 SINGLE y 1.382 0.0100 1.382 0.0100 +JEE C08 C09 SINGLE y 1.410 0.0100 1.410 0.0100 +JEE C10 C09 DOUBLE y 1.400 0.0136 1.400 0.0136 +JEE C07 C08 DOUBLE y 1.391 0.0100 1.391 0.0100 +JEE C10 C11 SINGLE y 1.371 0.0121 1.371 0.0121 +JEE C06 C07 SINGLE y 1.372 0.0170 1.372 0.0170 +JEE C06 C11 DOUBLE y 1.414 0.0178 1.414 0.0178 +JEE C05 C06 SINGLE n 1.469 0.0100 1.469 0.0100 +JEE N04 C05 DOUBLE y 1.337 0.0141 1.337 0.0141 +JEE C05 C29 SINGLE y 1.384 0.0166 1.384 0.0166 +JEE N03 N04 SINGLE y 1.349 0.0148 1.349 0.0148 +JEE C30 N31 TRIPLE n 1.142 0.0107 1.142 0.0107 +JEE C29 C30 SINGLE n 1.422 0.0102 1.422 0.0102 +JEE C02 C29 DOUBLE y 1.408 0.0200 1.408 0.0200 +JEE C02 N03 SINGLE y 1.352 0.0100 1.352 0.0100 +JEE N01 C02 SINGLE n 1.346 0.0200 1.346 0.0200 +JEE C10 H1 SINGLE n 1.085 0.0150 0.940 0.0139 +JEE C13 H2 SINGLE n 1.085 0.0150 0.934 0.0100 +JEE C15 H3 SINGLE n 1.092 0.0100 0.979 0.0122 +JEE C15 H4 SINGLE n 1.092 0.0100 0.979 0.0122 +JEE C17 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +JEE C20 H6 SINGLE n 1.092 0.0100 0.982 0.0141 +JEE C20 H7 SINGLE n 1.092 0.0100 0.982 0.0141 +JEE C22 H8 SINGLE n 1.092 0.0100 0.982 0.0103 +JEE C22 H9 SINGLE n 1.092 0.0100 0.982 0.0103 +JEE C26 H10 SINGLE n 1.092 0.0100 0.982 0.0103 +JEE C26 H11 SINGLE n 1.092 0.0100 0.982 0.0103 +JEE C28 H12 SINGLE n 1.085 0.0150 0.944 0.0143 +JEE N01 H13 SINGLE n 1.013 0.0120 0.874 0.0200 +JEE N01 H14 SINGLE n 1.013 0.0120 0.874 0.0200 +JEE N03 H15 SINGLE n 1.013 0.0120 0.881 0.0200 +JEE C07 H16 SINGLE n 1.085 0.0150 0.942 0.0103 +JEE C11 H17 SINGLE n 1.085 0.0150 0.940 0.0101 +JEE C12 H18 SINGLE n 1.085 0.0150 0.941 0.0100 +JEE C18 H19 SINGLE n 1.085 0.0150 0.944 0.0143 +JEE C23 H21 SINGLE n 1.092 0.0100 0.981 0.0188 +JEE C23 H22 SINGLE n 1.092 0.0100 0.981 0.0188 +JEE C25 H23 SINGLE n 1.092 0.0100 0.981 0.0188 +JEE C25 H24 SINGLE n 1.092 0.0100 0.981 0.0188 +JEE C27 H25 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -152,108 +213,109 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JEE C09 C10 C11 119.206 1.50 -JEE C09 C10 H1 120.035 1.50 -JEE C11 C10 H1 120.759 1.50 -JEE C12 C13 N14 109.459 1.50 -JEE C12 C13 H2 125.609 1.50 -JEE N14 C13 H2 124.932 1.50 -JEE C16 C15 N14 113.593 1.50 -JEE C16 C15 H3 108.961 1.50 -JEE C16 C15 H4 108.961 1.50 -JEE N14 C15 H3 108.730 1.50 -JEE N14 C15 H4 108.730 1.50 -JEE H3 C15 H4 107.872 1.50 -JEE C18 C17 C16 120.807 1.50 -JEE C18 C17 H5 119.576 1.50 -JEE C16 C17 H5 119.614 1.50 -JEE N21 C20 C19 113.287 1.50 -JEE N21 C20 H6 108.958 1.50 -JEE N21 C20 H7 108.958 1.50 -JEE C19 C20 H6 109.108 1.50 -JEE C19 C20 H7 109.108 1.50 -JEE H6 C20 H7 107.841 1.50 -JEE C23 C22 N21 109.992 1.50 -JEE C23 C22 H8 109.668 1.50 -JEE C23 C22 H9 109.668 1.50 -JEE N21 C22 H8 109.660 1.50 -JEE N21 C22 H9 109.660 1.50 -JEE H8 C22 H9 108.316 1.50 -JEE C25 C26 N21 109.992 1.50 -JEE C25 C26 H10 109.668 1.50 -JEE C25 C26 H11 109.668 1.50 -JEE N21 C26 H10 109.660 1.50 -JEE N21 C26 H11 109.660 1.50 -JEE H10 C26 H11 108.316 1.50 -JEE C27 C28 C16 120.807 1.50 -JEE C27 C28 H12 119.576 1.50 -JEE C16 C28 H12 119.614 1.50 -JEE C02 N01 H13 119.832 1.50 -JEE C02 N01 H14 119.832 1.50 -JEE H13 N01 H14 120.336 1.50 -JEE C29 C02 N03 106.281 2.30 -JEE C29 C02 N01 130.132 1.60 -JEE N03 C02 N01 123.588 1.50 -JEE N04 N03 C02 108.785 1.50 -JEE N04 N03 H15 123.091 3.00 -JEE C02 N03 H15 128.125 3.00 -JEE C05 N04 N03 104.362 1.50 -JEE C06 C05 N04 117.233 1.50 -JEE C06 C05 C29 131.090 2.53 -JEE N04 C05 C29 111.677 3.00 -JEE C07 C06 C11 119.675 1.64 -JEE C07 C06 C05 120.136 1.61 -JEE C11 C06 C05 120.189 1.50 -JEE C08 C07 C06 119.509 1.58 -JEE C08 C07 H16 121.094 1.50 -JEE C06 C07 H16 119.396 1.50 -JEE N14 C08 C09 107.957 1.50 -JEE N14 C08 C07 130.180 1.50 -JEE C09 C08 C07 121.863 1.50 -JEE C12 C09 C08 106.590 1.50 -JEE C12 C09 C10 134.178 1.50 -JEE C08 C09 C10 119.232 1.50 -JEE C10 C11 C06 120.515 1.50 -JEE C10 C11 H17 119.560 1.50 -JEE C06 C11 H17 119.925 1.50 -JEE C13 C12 C09 107.653 1.50 -JEE C13 C12 H18 126.126 1.50 -JEE C09 C12 H18 126.220 1.50 -JEE C13 N14 C15 125.679 1.50 -JEE C13 N14 C08 108.340 1.50 -JEE C15 N14 C08 125.980 1.50 -JEE C17 C16 C28 118.566 1.50 -JEE C17 C16 C15 120.718 1.50 -JEE C28 C16 C15 120.718 1.50 -JEE C19 C18 C17 120.647 1.50 -JEE C19 C18 H19 119.697 1.50 -JEE C17 C18 H19 119.656 1.50 -JEE C20 C19 C18 120.735 1.50 -JEE C20 C19 C27 120.735 1.50 -JEE C18 C19 C27 118.530 1.50 -JEE C26 N21 C20 111.554 1.50 -JEE C26 N21 C22 108.505 1.50 -JEE C20 N21 C22 111.554 1.50 -JEE O24 C23 C22 111.652 1.50 -JEE O24 C23 H21 109.195 1.50 -JEE O24 C23 H22 109.195 1.50 -JEE C22 C23 H21 109.301 1.50 -JEE C22 C23 H22 109.301 1.50 -JEE H21 C23 H22 108.175 1.50 -JEE C25 O24 C23 109.829 1.50 -JEE O24 C25 C26 111.652 1.50 -JEE O24 C25 H23 109.195 1.50 -JEE O24 C25 H24 109.195 1.50 -JEE C26 C25 H23 109.301 1.50 -JEE C26 C25 H24 109.301 1.50 -JEE H23 C25 H24 108.175 1.50 -JEE C19 C27 C28 120.647 1.50 -JEE C19 C27 H25 119.697 1.50 -JEE C28 C27 H25 119.656 1.50 -JEE C05 C29 C30 125.904 2.48 -JEE C05 C29 C02 108.896 3.00 -JEE C30 C29 C02 125.200 2.00 -JEE N31 C30 C29 178.257 1.50 +JEE C09 C10 C11 118.911 1.50 +JEE C09 C10 H1 120.252 1.50 +JEE C11 C10 H1 120.837 1.50 +JEE C12 C13 N14 109.626 1.50 +JEE C12 C13 H2 125.481 1.83 +JEE N14 C13 H2 124.893 1.50 +JEE C16 C15 N14 113.436 1.50 +JEE C16 C15 H3 108.901 1.50 +JEE C16 C15 H4 108.901 1.50 +JEE N14 C15 H3 108.828 1.50 +JEE N14 C15 H4 108.828 1.50 +JEE H3 C15 H4 107.841 1.50 +JEE C18 C17 C16 120.794 1.50 +JEE C18 C17 H5 119.591 1.50 +JEE C16 C17 H5 119.625 1.50 +JEE N21 C20 C19 113.381 1.82 +JEE N21 C20 H6 108.907 1.50 +JEE N21 C20 H7 108.907 1.50 +JEE C19 C20 H6 109.210 1.50 +JEE C19 C20 H7 109.210 1.50 +JEE H6 C20 H7 107.874 3.00 +JEE C23 C22 N21 110.216 1.50 +JEE C23 C22 H8 109.683 1.50 +JEE C23 C22 H9 109.683 1.50 +JEE N21 C22 H8 109.607 1.50 +JEE N21 C22 H9 109.607 1.50 +JEE H8 C22 H9 108.330 1.71 +JEE C25 C26 N21 110.216 1.50 +JEE C25 C26 H10 109.683 1.50 +JEE C25 C26 H11 109.683 1.50 +JEE N21 C26 H10 109.607 1.50 +JEE N21 C26 H11 109.607 1.50 +JEE H10 C26 H11 108.330 1.71 +JEE C27 C28 C16 120.794 1.50 +JEE C27 C28 H12 119.591 1.50 +JEE C16 C28 H12 119.625 1.50 +JEE C02 N01 H13 119.669 1.50 +JEE C02 N01 H14 119.669 1.50 +JEE H13 N01 H14 120.661 3.00 +JEE C29 C02 N03 105.482 1.50 +JEE C29 C02 N01 131.349 1.50 +JEE N03 C02 N01 123.169 1.50 +JEE N04 N03 C02 109.898 1.50 +JEE N04 N03 H15 123.829 3.00 +JEE C02 N03 H15 126.273 1.50 +JEE C05 N04 N03 104.750 1.50 +JEE C06 C05 N04 118.509 1.90 +JEE C06 C05 C29 130.968 3.00 +JEE N04 C05 C29 110.522 3.00 +JEE C07 C06 C11 119.107 1.50 +JEE C07 C06 C05 120.645 1.50 +JEE C11 C06 C05 120.248 1.59 +JEE C08 C07 C06 119.501 2.56 +JEE C08 C07 H16 120.900 1.50 +JEE C06 C07 H16 119.599 1.50 +JEE N14 C08 C09 107.894 1.50 +JEE N14 C08 C07 130.373 2.15 +JEE C09 C08 C07 121.734 1.50 +JEE C12 C09 C08 106.549 1.50 +JEE C12 C09 C10 134.462 2.47 +JEE C08 C09 C10 118.989 1.50 +JEE C10 C11 C06 121.757 1.50 +JEE C10 C11 H17 118.969 1.50 +JEE C06 C11 H17 119.274 1.50 +JEE C13 C12 C09 107.717 1.50 +JEE C13 C12 H18 126.082 1.50 +JEE C09 C12 H18 126.201 1.50 +JEE C13 N14 C15 125.622 2.04 +JEE C13 N14 C08 108.214 1.50 +JEE C15 N14 C08 126.164 1.50 +JEE C17 C16 C28 118.682 1.50 +JEE C17 C16 C15 120.659 2.37 +JEE C28 C16 C15 120.659 2.37 +JEE C19 C18 C17 120.528 1.50 +JEE C19 C18 H19 119.755 1.50 +JEE C17 C18 H19 119.717 1.50 +JEE C20 C19 C18 120.673 1.61 +JEE C20 C19 C27 120.673 1.61 +JEE C18 C19 C27 118.653 1.50 +JEE C26 N21 C20 111.036 1.86 +JEE C26 N21 C22 108.878 1.50 +JEE C20 N21 C22 111.036 1.86 +JEE O24 C23 C22 111.608 1.50 +JEE O24 C23 H21 109.192 1.50 +JEE O24 C23 H22 109.192 1.50 +JEE C22 C23 H21 109.319 1.50 +JEE C22 C23 H22 109.319 1.50 +JEE H21 C23 H22 108.237 1.54 +JEE C25 O24 C23 109.840 1.50 +JEE O24 C25 C26 111.608 1.50 +JEE O24 C25 H23 109.192 1.50 +JEE O24 C25 H24 109.192 1.50 +JEE C26 C25 H23 109.319 1.50 +JEE C26 C25 H24 109.319 1.50 +JEE H23 C25 H24 108.237 1.54 +JEE C19 C27 C28 120.528 1.50 +JEE C19 C27 H25 119.755 1.50 +JEE C28 C27 H25 119.717 1.50 +JEE C05 C29 C30 124.876 3.00 +JEE C05 C29 C02 109.347 3.00 +JEE C30 C29 C02 125.777 3.00 +JEE N31 C30 C29 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -264,40 +326,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JEE const_15 C12 C09 C10 C11 180.000 10.0 2 -JEE const_73 C09 C10 C11 C06 0.000 10.0 2 -JEE const_11 C02 N03 N04 C05 0.000 10.0 2 -JEE const_10 C06 C05 N04 N03 180.000 10.0 2 -JEE sp2_sp2_3 N04 C05 C06 C07 0.000 5.0 2 -JEE const_sp2_sp2_8 C06 C05 C29 C30 0.000 5.0 2 -JEE const_25 C11 C06 C07 C08 0.000 10.0 2 -JEE const_29 C07 C06 C11 C10 0.000 10.0 2 -JEE const_22 C06 C07 C08 N14 180.000 10.0 2 -JEE const_17 N14 C08 C09 C12 0.000 10.0 2 -JEE const_42 C09 C08 N14 C15 180.000 10.0 2 -JEE const_37 C08 C09 C12 C13 0.000 10.0 2 -JEE const_33 C09 C12 C13 N14 0.000 10.0 2 -JEE const_70 C12 C13 N14 C15 180.000 10.0 2 -JEE const_50 C17 C18 C19 C20 180.000 10.0 2 -JEE const_55 C20 C19 C27 C28 180.000 10.0 2 -JEE sp3_sp3_10 C22 C23 O24 C25 -60.000 10.0 3 -JEE sp3_sp3_13 C26 C25 O24 C23 60.000 10.0 3 -JEE other_tor_1 N31 C30 C29 C05 90.000 10.0 1 -JEE sp2_sp3_14 C13 N14 C15 C16 -90.000 10.0 6 -JEE sp2_sp3_8 C17 C16 C15 N14 -90.000 10.0 6 -JEE const_67 C15 C16 C17 C18 180.000 10.0 2 -JEE const_45 C16 C17 C18 C19 0.000 10.0 2 -JEE sp2_sp3_2 C18 C19 C20 N21 -90.000 10.0 6 -JEE sp3_sp3_32 C19 C20 N21 C26 -60.000 10.0 3 -JEE sp3_sp3_38 C23 C22 N21 C20 -60.000 10.0 3 -JEE sp3_sp3_1 N21 C22 C23 O24 60.000 10.0 3 -JEE sp3_sp3_26 C25 C26 N21 C20 180.000 10.0 3 -JEE sp3_sp3_16 O24 C25 C26 N21 -60.000 10.0 3 -JEE const_63 C15 C16 C28 C27 180.000 10.0 2 -JEE const_57 C19 C27 C28 C16 0.000 10.0 2 -JEE sp2_sp2_5 C29 C02 N01 H13 180.000 5.0 2 -JEE const_79 N01 C02 N03 N04 180.000 10.0 2 -JEE const_sp2_sp2_4 N01 C02 C29 C30 0.000 5.0 2 +JEE const_0 C12 C09 C10 C11 180.000 0.0 1 +JEE const_1 C09 C10 C11 C06 0.000 0.0 1 +JEE const_2 C02 N03 N04 C05 0.000 0.0 1 +JEE const_3 C06 C05 N04 N03 180.000 0.0 1 +JEE sp2_sp2_1 N04 C05 C06 C07 0.000 5.0 2 +JEE const_4 C06 C05 C29 C30 0.000 0.0 1 +JEE const_5 C11 C06 C07 C08 0.000 0.0 1 +JEE const_6 C07 C06 C11 C10 0.000 0.0 1 +JEE const_7 C06 C07 C08 N14 180.000 0.0 1 +JEE const_8 N14 C08 C09 C12 0.000 0.0 1 +JEE const_9 C09 C08 N14 C15 180.000 0.0 1 +JEE const_10 C08 C09 C12 C13 0.000 0.0 1 +JEE const_11 C09 C12 C13 N14 0.000 0.0 1 +JEE const_12 C12 C13 N14 C15 180.000 0.0 1 +JEE const_13 C17 C18 C19 C20 180.000 0.0 1 +JEE const_14 C20 C19 C27 C28 180.000 0.0 1 +JEE sp3_sp3_1 C22 C23 O24 C25 -60.000 10.0 3 +JEE sp3_sp3_2 C26 C25 O24 C23 60.000 10.0 3 +JEE sp2_sp3_1 C13 N14 C15 C16 -90.000 20.0 6 +JEE sp2_sp3_2 C17 C16 C15 N14 -90.000 20.0 6 +JEE const_15 C15 C16 C17 C18 180.000 0.0 1 +JEE const_16 C16 C17 C18 C19 0.000 0.0 1 +JEE sp2_sp3_3 C18 C19 C20 N21 -90.000 20.0 6 +JEE sp3_sp3_3 C19 C20 N21 C26 -60.000 10.0 3 +JEE sp3_sp3_4 C23 C22 N21 C20 -60.000 10.0 3 +JEE sp3_sp3_5 N21 C22 C23 O24 60.000 10.0 3 +JEE sp3_sp3_6 C25 C26 N21 C20 180.000 10.0 3 +JEE sp3_sp3_7 O24 C25 C26 N21 -60.000 10.0 3 +JEE const_17 C15 C16 C28 C27 180.000 0.0 1 +JEE const_18 C19 C27 C28 C16 0.000 0.0 1 +JEE sp2_sp2_2 C29 C02 N01 H13 180.000 5.0 2 +JEE const_19 N01 C02 N03 N04 180.000 0.0 1 +JEE const_20 N01 C02 C29 C30 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -306,71 +368,114 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -JEE chir_1 N21 C26 C22 C20 both +JEE chir_1 N21 C26 C22 C20 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JEE plan-1 C05 0.020 -JEE plan-1 C06 0.020 -JEE plan-1 C07 0.020 -JEE plan-1 C08 0.020 -JEE plan-1 C09 0.020 -JEE plan-1 C10 0.020 -JEE plan-1 C11 0.020 -JEE plan-1 C12 0.020 -JEE plan-1 C13 0.020 -JEE plan-1 C15 0.020 -JEE plan-1 H1 0.020 -JEE plan-1 H16 0.020 -JEE plan-1 H17 0.020 -JEE plan-1 H18 0.020 -JEE plan-1 H2 0.020 -JEE plan-1 N14 0.020 -JEE plan-2 C02 0.020 -JEE plan-2 C05 0.020 -JEE plan-2 C06 0.020 -JEE plan-2 C29 0.020 -JEE plan-2 C30 0.020 -JEE plan-2 H15 0.020 -JEE plan-2 N01 0.020 -JEE plan-2 N03 0.020 -JEE plan-2 N04 0.020 -JEE plan-3 C15 0.020 -JEE plan-3 C16 0.020 -JEE plan-3 C17 0.020 -JEE plan-3 C18 0.020 -JEE plan-3 C19 0.020 -JEE plan-3 C20 0.020 -JEE plan-3 C27 0.020 -JEE plan-3 C28 0.020 -JEE plan-3 H12 0.020 -JEE plan-3 H19 0.020 -JEE plan-3 H25 0.020 -JEE plan-3 H5 0.020 -JEE plan-4 C02 0.020 -JEE plan-4 H13 0.020 -JEE plan-4 H14 0.020 -JEE plan-4 N01 0.020 +JEE plan-1 C05 0.020 +JEE plan-1 C06 0.020 +JEE plan-1 C07 0.020 +JEE plan-1 C08 0.020 +JEE plan-1 C09 0.020 +JEE plan-1 C10 0.020 +JEE plan-1 C11 0.020 +JEE plan-1 C12 0.020 +JEE plan-1 H1 0.020 +JEE plan-1 H16 0.020 +JEE plan-1 H17 0.020 +JEE plan-1 N14 0.020 +JEE plan-2 C02 0.020 +JEE plan-2 C05 0.020 +JEE plan-2 C06 0.020 +JEE plan-2 C29 0.020 +JEE plan-2 C30 0.020 +JEE plan-2 H15 0.020 +JEE plan-2 N01 0.020 +JEE plan-2 N03 0.020 +JEE plan-2 N04 0.020 +JEE plan-3 C07 0.020 +JEE plan-3 C08 0.020 +JEE plan-3 C09 0.020 +JEE plan-3 C10 0.020 +JEE plan-3 C12 0.020 +JEE plan-3 C13 0.020 +JEE plan-3 C15 0.020 +JEE plan-3 H18 0.020 +JEE plan-3 H2 0.020 +JEE plan-3 N14 0.020 +JEE plan-4 C15 0.020 +JEE plan-4 C16 0.020 +JEE plan-4 C17 0.020 +JEE plan-4 C18 0.020 +JEE plan-4 C19 0.020 +JEE plan-4 C20 0.020 +JEE plan-4 C27 0.020 +JEE plan-4 C28 0.020 +JEE plan-4 H12 0.020 +JEE plan-4 H19 0.020 +JEE plan-4 H25 0.020 +JEE plan-4 H5 0.020 +JEE plan-5 C02 0.020 +JEE plan-5 H13 0.020 +JEE plan-5 H14 0.020 +JEE plan-5 N01 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JEE ring-1 C10 YES +JEE ring-1 C06 YES +JEE ring-1 C07 YES +JEE ring-1 C08 YES +JEE ring-1 C09 YES +JEE ring-1 C11 YES +JEE ring-2 C02 YES +JEE ring-2 N03 YES +JEE ring-2 N04 YES +JEE ring-2 C05 YES +JEE ring-2 C29 YES +JEE ring-3 C13 YES +JEE ring-3 C08 YES +JEE ring-3 C09 YES +JEE ring-3 C12 YES +JEE ring-3 N14 YES +JEE ring-4 C17 YES +JEE ring-4 C28 YES +JEE ring-4 C16 YES +JEE ring-4 C18 YES +JEE ring-4 C19 YES +JEE ring-4 C27 YES +JEE ring-5 C22 NO +JEE ring-5 C26 NO +JEE ring-5 N21 NO +JEE ring-5 C23 NO +JEE ring-5 O24 NO +JEE ring-5 C25 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JEE InChI InChI 1.03 InChI=1S/C24H24N6O/c25-14-21-23(27-28-24(21)26)20-6-5-19-7-8-30(22(19)13-20)16-18-3-1-17(2-4-18)15-29-9-11-31-12-10-29/h1-8,13H,9-12,15-16H2,(H3,26,27,28) -JEE InChIKey InChI 1.03 UYOMCTXSEJZTSM-UHFFFAOYSA-N -JEE SMILES_CANONICAL CACTVS 3.385 Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCOCC5)cc4)c3c2)c1C#N -JEE SMILES CACTVS 3.385 Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCOCC5)cc4)c3c2)c1C#N -JEE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(ccc1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N)CN5CCOCC5 -JEE SMILES "OpenEye OEToolkits" 2.0.7 c1cc(ccc1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N)CN5CCOCC5 +JEE InChI InChI 1.03 "InChI=1S/C24H24N6O/c25-14-21-23(27-28-24(21)26)20-6-5-19-7-8-30(22(19)13-20)16-18-3-1-17(2-4-18)15-29-9-11-31-12-10-29/h1-8,13H,9-12,15-16H2,(H3,26,27,28)" +JEE InChIKey InChI 1.03 UYOMCTXSEJZTSM-UHFFFAOYSA-N +JEE SMILES_CANONICAL CACTVS 3.385 "Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCOCC5)cc4)c3c2)c1C#N" +JEE SMILES CACTVS 3.385 "Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCOCC5)cc4)c3c2)c1C#N" +JEE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N)CN5CCOCC5" +JEE SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N)CN5CCOCC5" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JEE acedrg 243 "dictionary generator" -JEE acedrg_database 11 "data source" -JEE rdkit 2017.03.2 "Chemoinformatics tool" -JEE refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JEE acedrg 326 "dictionary generator" +JEE acedrg_database 12 "data source" +JEE rdkit 2023.03.3 "Chemoinformatics tool" +JEE servalcat 0.4.120 'optimization tool' diff --git a/j/JEH.cif b/j/JEH.cif index 7dd748a1c..f8045f150 100644 --- a/j/JEH.cif +++ b/j/JEH.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,163 +7,235 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JEH JEH 5-azanyl-3-[1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile NON-POLYMER 65 34 . -# +JEH JEH "5-azanyl-3-[1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile" NON-POLYMER 65 34 . + data_comp_JEH -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JEH C10 C CR16 0 -22.216 -21.396 11.114 -JEH C13 C CR16 0 -23.083 -18.848 11.892 -JEH C15 C CR15 0 -25.437 -19.798 11.279 -JEH C20 C CR16 0 -23.293 -22.752 8.148 -JEH C21 C CR16 0 -22.208 -23.026 7.329 -JEH C22 C CR6 0 -21.365 -24.091 7.606 -JEH C26 C CH2 0 -18.293 -21.943 7.343 -JEH C28 C CH1 0 -16.515 -21.093 5.827 -JEH N01 N NH2 0 -16.348 -20.801 11.130 -JEH C02 C CR5 0 -17.667 -20.952 11.414 -JEH N03 N NR5 0 -18.151 -21.958 12.166 -JEH N04 N NRD5 0 -19.499 -21.867 12.289 -JEH C05 C CR5 0 -19.866 -20.776 11.603 -JEH C06 C CR5 0 -18.761 -20.173 11.031 -JEH C07 C CSP 0 -18.723 -19.003 10.227 -JEH N08 N NSP 0 -18.708 -18.035 9.607 -JEH C09 C CR6 0 -21.301 -20.443 11.557 -JEH C11 C CR56 0 -23.571 -21.080 11.061 -JEH C12 C CR56 0 -24.020 -19.798 11.449 -JEH C14 C CR16 0 -21.745 -19.177 11.939 -JEH C16 C CR15 0 -25.797 -21.020 10.811 -JEH N17 N NR5 0 -24.682 -21.819 10.667 -JEH C18 C CH2 0 -24.709 -23.197 10.180 -JEH C19 C CR6 0 -23.560 -23.538 9.260 -JEH C23 C CH2 0 -20.160 -24.370 6.740 -JEH N24 N NT 0 -18.889 -24.334 7.484 -JEH C25 C CH2 0 -18.660 -23.097 8.245 -JEH N27 N NT 0 -17.073 -22.246 6.590 -JEH C29 C CH3 0 -15.230 -21.454 5.086 -JEH C30 C CH3 0 -16.332 -19.839 6.679 -JEH C31 C CH2 0 -17.320 -23.447 5.783 -JEH C32 C CH2 0 -17.725 -24.628 6.640 -JEH C33 C CR16 0 -21.606 -24.853 8.739 -JEH C34 C CR16 0 -22.691 -24.580 9.558 -JEH H1 H H 0 -21.901 -22.239 10.861 -JEH H2 H H 0 -23.373 -17.994 12.154 -JEH H3 H H 0 -26.017 -19.082 11.458 -JEH H4 H H 0 -23.861 -22.030 7.941 -JEH H5 H H 0 -22.052 -22.490 6.570 -JEH H6 H H 0 -19.026 -21.761 6.722 -JEH H7 H H 0 -18.160 -21.147 7.894 -JEH H8 H H 0 -17.194 -20.878 5.139 -JEH H9 H H 0 -15.776 -21.412 11.381 -JEH H10 H H 0 -16.075 -20.093 10.697 -JEH H11 H H 0 -17.690 -22.605 12.546 -JEH H12 H H 0 -21.127 -18.540 12.235 -JEH H13 H H 0 -26.666 -21.286 10.614 -JEH H14 H H 0 -25.551 -23.344 9.702 -JEH H15 H H 0 -24.694 -23.801 10.950 -JEH H16 H H 0 -20.128 -23.713 6.012 -JEH H17 H H 0 -20.263 -25.258 6.333 -JEH H18 H H 0 -17.931 -23.247 8.879 -JEH H19 H H 0 -19.455 -22.863 8.763 -JEH H20 H H 0 -14.699 -22.058 5.633 -JEH H21 H H 0 -14.713 -20.652 4.898 -JEH H22 H H 0 -15.452 -21.891 4.246 -JEH H23 H H 0 -16.038 -20.093 7.571 -JEH H24 H H 0 -17.179 -19.364 6.743 -JEH H25 H H 0 -15.670 -19.252 6.277 -JEH H26 H H 0 -16.513 -23.688 5.290 -JEH H30 H H 0 -18.024 -23.260 5.132 -JEH H27 H H 0 -17.926 -25.390 6.062 -JEH H31 H H 0 -16.972 -24.879 7.212 -JEH H28 H H 0 -21.035 -25.572 8.947 -JEH H29 H H 0 -22.845 -25.113 10.320 +JEH C10 C1 C CR16 0 -22.362 -20.299 12.101 +JEH C13 C2 C CR16 0 -25.123 -19.796 12.230 +JEH C15 C3 C CR15 0 -25.296 -22.394 12.157 +JEH C20 C4 C CR16 0 -20.295 -22.599 10.140 +JEH C21 C5 C CR16 0 -19.801 -22.656 8.848 +JEH C22 C6 C CR6 0 -20.269 -23.612 7.953 +JEH C26 C7 C CH2 0 -16.552 -24.033 6.109 +JEH C28 C8 C CH1 0 -15.354 -23.816 3.841 +JEH N01 N1 N NH2 0 -20.287 -14.632 12.309 +JEH C02 C9 C CR5 0 -20.713 -15.909 12.225 +JEH N03 N2 N NH1 0 -19.881 -16.948 11.998 +JEH N04 N3 N N20 0 -20.556 -18.119 11.963 +JEH C05 C10 C CR5 0 -21.862 -17.850 12.158 +JEH C06 C11 C CR5 0 -21.988 -16.470 12.334 +JEH C07 C12 C CSP 0 -23.143 -15.674 12.578 +JEH N08 N4 N NSP 0 -24.069 -15.035 12.773 +JEH C09 C13 C CR6 0 -22.811 -18.987 12.169 +JEH C11 C14 C CR56 0 -23.275 -21.350 12.107 +JEH C12 C15 C CR56 0 -24.662 -21.114 12.171 +JEH C14 C16 C CR16 0 -24.217 -18.767 12.224 +JEH C16 C17 C CR15 0 -24.323 -23.332 12.087 +JEH N17 N5 N NH0 0 -23.086 -22.722 12.059 +JEH C18 C18 C CH2 0 -21.811 -23.425 11.978 +JEH C19 C19 C CR6 0 -21.262 -23.490 10.570 +JEH C23 C20 C CH2 0 -19.746 -23.676 6.538 +JEH N24 N6 N N30 0 -18.921 -24.875 6.218 +JEH C25 C21 C CH2 0 -17.575 -24.886 6.845 +JEH N27 N7 N N30 0 -16.484 -24.368 4.655 +JEH C29 C22 C CH3 0 -14.104 -24.699 3.918 +JEH C30 C23 C CH3 0 -15.048 -22.304 3.913 +JEH C31 C24 C CH2 0 -17.834 -24.300 4.028 +JEH C32 C25 C CH2 0 -18.838 -25.172 4.767 +JEH C33 C26 C CR16 0 -21.249 -24.499 8.384 +JEH C34 C27 C CR16 0 -21.737 -24.435 9.677 +JEH H1 H1 H H 0 -21.438 -20.472 12.063 +JEH H2 H2 H H 0 -26.046 -19.621 12.271 +JEH H3 H3 H H 0 -26.222 -22.556 12.190 +JEH H4 H4 H H 0 -19.964 -21.947 10.736 +JEH H5 H5 H H 0 -19.139 -22.042 8.574 +JEH H6 H6 H H 0 -16.781 -23.092 6.221 +JEH H7 H7 H H 0 -15.676 -24.174 6.516 +JEH H8 H8 H H 0 -15.601 -23.928 2.887 +JEH H9 H9 H H 0 -19.437 -14.453 12.214 +JEH H10 H10 H H 0 -20.862 -13.991 12.456 +JEH H11 H11 H H 0 -19.008 -16.897 11.887 +JEH H12 H12 H H 0 -24.543 -17.888 12.264 +JEH H13 H13 H H 0 -24.462 -24.256 12.065 +JEH H14 H14 H H 0 -21.162 -22.976 12.558 +JEH H15 H15 H H 0 -21.930 -24.337 12.317 +JEH H16 H16 H H 0 -20.518 -23.643 5.930 +JEH H17 H17 H H 0 -19.235 -22.860 6.342 +JEH H18 H18 H H 0 -17.250 -25.805 6.874 +JEH H19 H19 H H 0 -17.637 -24.575 7.767 +JEH H20 H20 H H 0 -13.642 -24.542 4.760 +JEH H21 H21 H H 0 -13.508 -24.490 3.179 +JEH H22 H22 H H 0 -14.365 -25.634 3.865 +JEH H23 H23 H H 0 -15.881 -21.804 3.895 +JEH H24 H24 H H 0 -14.501 -22.045 3.151 +JEH H25 H25 H H 0 -14.570 -22.104 4.736 +JEH H26 H26 H H 0 -18.146 -23.376 4.018 +JEH H30 H30 H H 0 -17.783 -24.606 3.103 +JEH H27 H27 H H 0 -18.581 -26.107 4.652 +JEH H31 H31 H H 0 -19.715 -25.064 4.355 +JEH H28 H28 H H 0 -21.582 -25.153 7.790 +JEH H29 H29 H H 0 -22.399 -25.047 9.956 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JEH C10 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[5a]C[6a])(H){1|C<4>,1|H<1>,1|N<2>,4|C<3>} +JEH C13 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +JEH C15 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>} +JEH C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +JEH C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +JEH C22 C[6a](C[6a]C[6a]H)2(CN[6]HH){1|C<3>,2|H<1>} +JEH C26 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +JEH C28 C(N[6]C[6]2)(CH3)2(H) +JEH N01 N(C[5a]C[5a]N[5a])(H)2 +JEH C02 C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NHH){1|C<3>} +JEH N03 N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H){1|C<2>,1|C<3>} +JEH N04 N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|C<2>,1|N<3>,2|C<3>} +JEH C05 C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,2|C<3>,3|H<1>} +JEH C06 C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(CN){1|H<1>,2|C<3>} +JEH C07 C(C[5a]C[5a]2)(N) +JEH N08 N(CC[5a]) +JEH C09 C[6a](C[5a]C[5a]N[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H){1|C<2>,1|H<1>,2|C<3>,2|N<3>} +JEH C11 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>} +JEH C12 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>} +JEH C14 C[6a](C[6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +JEH C16 C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>} +JEH N17 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH){2|C<3>,2|H<1>} +JEH C18 C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2 +JEH C19 C[6a](C[6a]C[6a]H)2(CN[5a]HH){1|C<3>,2|H<1>} +JEH C23 C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +JEH N24 N[6](C[6]C[6]HH)2(CC[6a]HH){1|N<3>,4|H<1>} +JEH C25 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +JEH N27 N[6](C[6]C[6]HH)2(CCCH){1|N<3>,4|H<1>} +JEH C29 C(CN[6]CH)(H)3 +JEH C30 C(CN[6]CH)(H)3 +JEH C31 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +JEH C32 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +JEH C33 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +JEH C34 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +JEH H1 H(C[6a]C[5a,6a]C[6a]) +JEH H2 H(C[6a]C[5a,6a]C[6a]) +JEH H3 H(C[5a]C[5a,6a]C[5a]) +JEH H4 H(C[6a]C[6a]2) +JEH H5 H(C[6a]C[6a]2) +JEH H6 H(C[6]C[6]N[6]H) +JEH H7 H(C[6]C[6]N[6]H) +JEH H8 H(CN[6]CC) +JEH H9 H(NC[5a]H) +JEH H10 H(NC[5a]H) +JEH H11 H(N[5a]C[5a]N[5a]) +JEH H12 H(C[6a]C[6a]2) +JEH H13 H(C[5a]C[5a]N[5a]) +JEH H14 H(CC[6a]N[5a]H) +JEH H15 H(CC[6a]N[5a]H) +JEH H16 H(CC[6a]N[6]H) +JEH H17 H(CC[6a]N[6]H) +JEH H18 H(C[6]C[6]N[6]H) +JEH H19 H(C[6]C[6]N[6]H) +JEH H20 H(CCHH) +JEH H21 H(CCHH) +JEH H22 H(CCHH) +JEH H23 H(CCHH) +JEH H24 H(CCHH) +JEH H25 H(CCHH) +JEH H26 H(C[6]C[6]N[6]H) +JEH H30 H(C[6]C[6]N[6]H) +JEH H27 H(C[6]C[6]N[6]H) +JEH H31 H(C[6]C[6]N[6]H) +JEH H28 H(C[6a]C[6a]2) +JEH H29 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JEH C28 C29 SINGLE n 1.516 0.0148 1.516 0.0148 -JEH C31 C32 SINGLE n 1.509 0.0100 1.509 0.0100 -JEH N27 C31 SINGLE n 1.460 0.0100 1.460 0.0100 -JEH N24 C32 SINGLE n 1.463 0.0100 1.463 0.0100 -JEH C28 N27 SINGLE n 1.480 0.0100 1.480 0.0100 -JEH C28 C30 SINGLE n 1.516 0.0148 1.516 0.0148 -JEH C26 N27 SINGLE n 1.460 0.0100 1.460 0.0100 -JEH C23 N24 SINGLE n 1.465 0.0100 1.465 0.0100 -JEH N24 C25 SINGLE n 1.463 0.0100 1.463 0.0100 -JEH C22 C23 SINGLE n 1.509 0.0100 1.509 0.0100 -JEH C26 C25 SINGLE n 1.509 0.0100 1.509 0.0100 -JEH C21 C22 SINGLE y 1.383 0.0102 1.383 0.0102 -JEH C20 C21 DOUBLE y 1.384 0.0100 1.384 0.0100 -JEH C22 C33 DOUBLE y 1.383 0.0102 1.383 0.0102 -JEH C20 C19 SINGLE y 1.385 0.0100 1.385 0.0100 -JEH C33 C34 SINGLE y 1.384 0.0100 1.384 0.0100 -JEH C19 C34 DOUBLE y 1.385 0.0100 1.385 0.0100 -JEH C18 C19 SINGLE n 1.510 0.0100 1.510 0.0100 -JEH C15 C16 DOUBLE y 1.356 0.0149 1.356 0.0149 -JEH C16 N17 SINGLE y 1.377 0.0100 1.377 0.0100 -JEH C15 C12 SINGLE y 1.431 0.0170 1.431 0.0170 -JEH N17 C18 SINGLE n 1.456 0.0100 1.456 0.0100 -JEH C11 N17 SINGLE y 1.383 0.0100 1.383 0.0100 -JEH C11 C12 SINGLE y 1.412 0.0100 1.412 0.0100 -JEH C13 C12 DOUBLE y 1.401 0.0100 1.401 0.0100 -JEH C10 C11 DOUBLE y 1.387 0.0100 1.387 0.0100 -JEH C13 C14 SINGLE y 1.373 0.0102 1.373 0.0102 -JEH C10 C09 SINGLE y 1.391 0.0100 1.391 0.0100 -JEH C09 C14 DOUBLE y 1.391 0.0100 1.391 0.0100 -JEH C05 C09 SINGLE n 1.473 0.0100 1.473 0.0100 -JEH N04 C05 DOUBLE y 1.340 0.0100 1.340 0.0100 -JEH N03 N04 SINGLE y 1.352 0.0100 1.352 0.0100 -JEH C05 C06 SINGLE y 1.399 0.0200 1.399 0.0200 -JEH C06 C07 SINGLE n 1.420 0.0100 1.420 0.0100 -JEH C02 C06 DOUBLE y 1.408 0.0200 1.408 0.0200 -JEH C02 N03 SINGLE y 1.342 0.0116 1.342 0.0116 -JEH C07 N08 TRIPLE n 1.149 0.0200 1.149 0.0200 -JEH N01 C02 SINGLE n 1.357 0.0178 1.357 0.0178 -JEH C10 H1 SINGLE n 1.082 0.0130 0.937 0.0100 -JEH C13 H2 SINGLE n 1.082 0.0130 0.940 0.0143 -JEH C15 H3 SINGLE n 1.082 0.0130 0.939 0.0147 -JEH C20 H4 SINGLE n 1.082 0.0130 0.942 0.0167 -JEH C21 H5 SINGLE n 1.082 0.0130 0.942 0.0167 -JEH C26 H6 SINGLE n 1.089 0.0100 0.978 0.0109 -JEH C26 H7 SINGLE n 1.089 0.0100 0.978 0.0109 -JEH C28 H8 SINGLE n 1.089 0.0100 0.991 0.0164 -JEH N01 H9 SINGLE n 1.016 0.0100 0.874 0.0200 -JEH N01 H10 SINGLE n 1.016 0.0100 0.874 0.0200 -JEH N03 H11 SINGLE n 1.016 0.0100 0.881 0.0200 -JEH C14 H12 SINGLE n 1.082 0.0130 0.935 0.0100 -JEH C16 H13 SINGLE n 1.082 0.0130 0.930 0.0100 -JEH C18 H14 SINGLE n 1.089 0.0100 0.979 0.0121 -JEH C18 H15 SINGLE n 1.089 0.0100 0.979 0.0121 -JEH C23 H16 SINGLE n 1.089 0.0100 0.982 0.0103 -JEH C23 H17 SINGLE n 1.089 0.0100 0.982 0.0103 -JEH C25 H18 SINGLE n 1.089 0.0100 0.978 0.0109 -JEH C25 H19 SINGLE n 1.089 0.0100 0.978 0.0109 -JEH C29 H20 SINGLE n 1.089 0.0100 0.973 0.0146 -JEH C29 H21 SINGLE n 1.089 0.0100 0.973 0.0146 -JEH C29 H22 SINGLE n 1.089 0.0100 0.973 0.0146 -JEH C30 H23 SINGLE n 1.089 0.0100 0.973 0.0146 -JEH C30 H24 SINGLE n 1.089 0.0100 0.973 0.0146 -JEH C30 H25 SINGLE n 1.089 0.0100 0.973 0.0146 -JEH C31 H26 SINGLE n 1.089 0.0100 0.978 0.0109 -JEH C31 H30 SINGLE n 1.089 0.0100 0.978 0.0109 -JEH C32 H27 SINGLE n 1.089 0.0100 0.978 0.0109 -JEH C32 H31 SINGLE n 1.089 0.0100 0.978 0.0109 -JEH C33 H28 SINGLE n 1.082 0.0130 0.942 0.0167 -JEH C34 H29 SINGLE n 1.082 0.0130 0.942 0.0167 +JEH C28 C29 SINGLE n 1.517 0.0200 1.517 0.0200 +JEH C31 C32 SINGLE n 1.509 0.0132 1.509 0.0132 +JEH N27 C31 SINGLE n 1.465 0.0142 1.465 0.0142 +JEH N24 C32 SINGLE n 1.464 0.0100 1.464 0.0100 +JEH C28 N27 SINGLE n 1.482 0.0100 1.482 0.0100 +JEH C28 C30 SINGLE n 1.517 0.0200 1.517 0.0200 +JEH C26 N27 SINGLE n 1.465 0.0142 1.465 0.0142 +JEH C23 N24 SINGLE n 1.469 0.0100 1.469 0.0100 +JEH N24 C25 SINGLE n 1.464 0.0100 1.464 0.0100 +JEH C22 C23 SINGLE n 1.506 0.0100 1.506 0.0100 +JEH C26 C25 SINGLE n 1.509 0.0132 1.509 0.0132 +JEH C21 C22 SINGLE y 1.390 0.0115 1.390 0.0115 +JEH C20 C21 DOUBLE y 1.384 0.0132 1.384 0.0132 +JEH C22 C33 DOUBLE y 1.390 0.0115 1.390 0.0115 +JEH C20 C19 SINGLE y 1.383 0.0103 1.383 0.0103 +JEH C33 C34 SINGLE y 1.384 0.0132 1.384 0.0132 +JEH C19 C34 DOUBLE y 1.383 0.0103 1.383 0.0103 +JEH C18 C19 SINGLE n 1.511 0.0100 1.511 0.0100 +JEH C15 C16 DOUBLE y 1.355 0.0117 1.355 0.0117 +JEH C16 N17 SINGLE y 1.379 0.0100 1.379 0.0100 +JEH C15 C12 SINGLE y 1.430 0.0125 1.430 0.0125 +JEH N17 C18 SINGLE n 1.457 0.0100 1.457 0.0100 +JEH C11 N17 SINGLE y 1.382 0.0100 1.382 0.0100 +JEH C11 C12 SINGLE y 1.410 0.0100 1.410 0.0100 +JEH C13 C12 DOUBLE y 1.400 0.0136 1.400 0.0136 +JEH C10 C11 DOUBLE y 1.391 0.0100 1.391 0.0100 +JEH C13 C14 SINGLE y 1.371 0.0121 1.371 0.0121 +JEH C10 C09 SINGLE y 1.372 0.0170 1.372 0.0170 +JEH C09 C14 DOUBLE y 1.414 0.0178 1.414 0.0178 +JEH C05 C09 SINGLE n 1.469 0.0100 1.469 0.0100 +JEH N04 C05 DOUBLE y 1.337 0.0141 1.337 0.0141 +JEH N03 N04 SINGLE y 1.349 0.0148 1.349 0.0148 +JEH C05 C06 SINGLE y 1.384 0.0166 1.384 0.0166 +JEH C06 C07 SINGLE n 1.422 0.0102 1.422 0.0102 +JEH C02 C06 DOUBLE y 1.408 0.0200 1.408 0.0200 +JEH C02 N03 SINGLE y 1.352 0.0100 1.352 0.0100 +JEH C07 N08 TRIPLE n 1.142 0.0107 1.142 0.0107 +JEH N01 C02 SINGLE n 1.346 0.0200 1.346 0.0200 +JEH C10 H1 SINGLE n 1.085 0.0150 0.942 0.0103 +JEH C13 H2 SINGLE n 1.085 0.0150 0.940 0.0139 +JEH C15 H3 SINGLE n 1.085 0.0150 0.941 0.0100 +JEH C20 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +JEH C21 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +JEH C26 H6 SINGLE n 1.092 0.0100 0.975 0.0100 +JEH C26 H7 SINGLE n 1.092 0.0100 0.975 0.0100 +JEH C28 H8 SINGLE n 1.092 0.0100 0.991 0.0164 +JEH N01 H9 SINGLE n 1.013 0.0120 0.874 0.0200 +JEH N01 H10 SINGLE n 1.013 0.0120 0.874 0.0200 +JEH N03 H11 SINGLE n 1.013 0.0120 0.881 0.0200 +JEH C14 H12 SINGLE n 1.085 0.0150 0.940 0.0101 +JEH C16 H13 SINGLE n 1.085 0.0150 0.934 0.0100 +JEH C18 H14 SINGLE n 1.092 0.0100 0.979 0.0122 +JEH C18 H15 SINGLE n 1.092 0.0100 0.979 0.0122 +JEH C23 H16 SINGLE n 1.092 0.0100 0.982 0.0141 +JEH C23 H17 SINGLE n 1.092 0.0100 0.982 0.0141 +JEH C25 H18 SINGLE n 1.092 0.0100 0.975 0.0100 +JEH C25 H19 SINGLE n 1.092 0.0100 0.975 0.0100 +JEH C29 H20 SINGLE n 1.092 0.0100 0.972 0.0156 +JEH C29 H21 SINGLE n 1.092 0.0100 0.972 0.0156 +JEH C29 H22 SINGLE n 1.092 0.0100 0.972 0.0156 +JEH C30 H23 SINGLE n 1.092 0.0100 0.972 0.0156 +JEH C30 H24 SINGLE n 1.092 0.0100 0.972 0.0156 +JEH C30 H25 SINGLE n 1.092 0.0100 0.972 0.0156 +JEH C31 H26 SINGLE n 1.092 0.0100 0.975 0.0100 +JEH C31 H30 SINGLE n 1.092 0.0100 0.975 0.0100 +JEH C32 H27 SINGLE n 1.092 0.0100 0.975 0.0100 +JEH C32 H31 SINGLE n 1.092 0.0100 0.975 0.0100 +JEH C33 H28 SINGLE n 1.085 0.0150 0.944 0.0143 +JEH C34 H29 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -172,128 +243,129 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JEH C11 C10 C09 119.509 1.58 -JEH C11 C10 H1 121.094 1.50 -JEH C09 C10 H1 119.396 1.50 -JEH C12 C13 C14 119.206 1.50 -JEH C12 C13 H2 120.035 1.50 -JEH C14 C13 H2 120.759 1.50 -JEH C16 C15 C12 107.653 1.50 -JEH C16 C15 H3 126.126 1.50 -JEH C12 C15 H3 126.220 1.50 -JEH C21 C20 C19 120.807 1.50 -JEH C21 C20 H4 119.576 1.50 -JEH C19 C20 H4 119.614 1.50 -JEH C22 C21 C20 120.647 1.50 -JEH C22 C21 H5 119.697 1.50 -JEH C20 C21 H5 119.656 1.50 -JEH C23 C22 C21 120.735 1.50 -JEH C23 C22 C33 120.735 1.50 -JEH C21 C22 C33 118.530 1.50 -JEH N27 C26 C25 110.745 1.50 -JEH N27 C26 H6 109.490 1.50 -JEH N27 C26 H7 109.490 1.50 -JEH C25 C26 H6 109.532 1.50 -JEH C25 C26 H7 109.532 1.50 -JEH H6 C26 H7 108.187 1.50 -JEH C29 C28 N27 111.668 2.75 -JEH C29 C28 C30 112.462 1.51 -JEH C29 C28 H8 107.768 1.50 -JEH N27 C28 C30 111.668 2.75 -JEH N27 C28 H8 106.953 1.98 -JEH C30 C28 H8 107.768 1.50 -JEH C02 N01 H9 119.832 1.50 -JEH C02 N01 H10 119.832 1.50 -JEH H9 N01 H10 120.336 1.50 -JEH C06 C02 N03 106.281 2.30 -JEH C06 C02 N01 130.132 1.60 -JEH N03 C02 N01 123.588 1.50 -JEH N04 N03 C02 108.785 1.50 -JEH N04 N03 H11 123.091 3.00 -JEH C02 N03 H11 128.125 3.00 -JEH C05 N04 N03 104.362 1.50 -JEH C09 C05 N04 117.233 1.50 -JEH C09 C05 C06 131.090 2.53 -JEH N04 C05 C06 111.677 3.00 -JEH C05 C06 C07 125.904 2.48 -JEH C05 C06 C02 108.896 3.00 -JEH C07 C06 C02 125.200 2.00 -JEH C06 C07 N08 178.257 1.50 -JEH C10 C09 C14 119.675 1.64 -JEH C10 C09 C05 120.136 1.61 -JEH C14 C09 C05 120.189 1.50 -JEH N17 C11 C12 107.957 1.50 -JEH N17 C11 C10 130.180 1.50 -JEH C12 C11 C10 121.863 1.50 -JEH C15 C12 C11 106.590 1.50 -JEH C15 C12 C13 134.178 1.50 -JEH C11 C12 C13 119.232 1.50 -JEH C13 C14 C09 120.515 1.50 -JEH C13 C14 H12 119.560 1.50 -JEH C09 C14 H12 119.925 1.50 -JEH C15 C16 N17 109.459 1.50 -JEH C15 C16 H13 125.609 1.50 -JEH N17 C16 H13 124.932 1.50 -JEH C16 N17 C18 125.679 1.50 -JEH C16 N17 C11 108.340 1.50 -JEH C18 N17 C11 125.980 1.50 -JEH C19 C18 N17 113.593 1.50 -JEH C19 C18 H14 108.961 1.50 -JEH C19 C18 H15 108.961 1.50 -JEH N17 C18 H14 108.730 1.50 -JEH N17 C18 H15 108.730 1.50 -JEH H14 C18 H15 107.872 1.50 -JEH C20 C19 C34 118.566 1.50 -JEH C20 C19 C18 120.718 1.50 -JEH C34 C19 C18 120.718 1.50 -JEH N24 C23 C22 113.287 1.50 -JEH N24 C23 H16 108.958 1.50 -JEH N24 C23 H17 108.958 1.50 -JEH C22 C23 H16 109.108 1.50 -JEH C22 C23 H17 109.108 1.50 -JEH H16 C23 H17 107.841 1.50 -JEH C32 N24 C23 111.092 1.50 -JEH C32 N24 C25 109.260 1.50 -JEH C23 N24 C25 111.092 1.50 -JEH N24 C25 C26 110.702 1.50 -JEH N24 C25 H18 109.507 1.50 -JEH N24 C25 H19 109.507 1.50 -JEH C26 C25 H18 109.532 1.50 -JEH C26 C25 H19 109.532 1.50 -JEH H18 C25 H19 108.187 1.50 -JEH C31 N27 C28 111.960 2.41 -JEH C31 N27 C26 109.128 1.50 -JEH C28 N27 C26 111.960 2.41 -JEH C28 C29 H20 109.626 1.50 -JEH C28 C29 H21 109.626 1.50 -JEH C28 C29 H22 109.626 1.50 -JEH H20 C29 H21 109.406 1.50 -JEH H20 C29 H22 109.406 1.50 -JEH H21 C29 H22 109.406 1.50 -JEH C28 C30 H23 109.626 1.50 -JEH C28 C30 H24 109.626 1.50 -JEH C28 C30 H25 109.626 1.50 -JEH H23 C30 H24 109.406 1.50 -JEH H23 C30 H25 109.406 1.50 -JEH H24 C30 H25 109.406 1.50 -JEH C32 C31 N27 110.745 1.50 -JEH C32 C31 H26 109.532 1.50 -JEH C32 C31 H30 109.532 1.50 -JEH N27 C31 H26 109.490 1.50 -JEH N27 C31 H30 109.490 1.50 -JEH H26 C31 H30 108.187 1.50 -JEH C31 C32 N24 110.702 1.50 -JEH C31 C32 H27 109.532 1.50 -JEH C31 C32 H31 109.532 1.50 -JEH N24 C32 H27 109.507 1.50 -JEH N24 C32 H31 109.507 1.50 -JEH H27 C32 H31 108.187 1.50 -JEH C22 C33 C34 120.647 1.50 -JEH C22 C33 H28 119.697 1.50 -JEH C34 C33 H28 119.656 1.50 -JEH C33 C34 C19 120.807 1.50 -JEH C33 C34 H29 119.576 1.50 -JEH C19 C34 H29 119.614 1.50 +JEH C11 C10 C09 119.501 2.56 +JEH C11 C10 H1 120.900 1.50 +JEH C09 C10 H1 119.599 1.50 +JEH C12 C13 C14 118.911 1.50 +JEH C12 C13 H2 120.252 1.50 +JEH C14 C13 H2 120.837 1.50 +JEH C16 C15 C12 107.717 1.50 +JEH C16 C15 H3 126.082 1.50 +JEH C12 C15 H3 126.201 1.50 +JEH C21 C20 C19 120.794 1.50 +JEH C21 C20 H4 119.591 1.50 +JEH C19 C20 H4 119.625 1.50 +JEH C22 C21 C20 120.528 1.50 +JEH C22 C21 H5 119.755 1.50 +JEH C20 C21 H5 119.717 1.50 +JEH C23 C22 C21 120.673 1.61 +JEH C23 C22 C33 120.673 1.61 +JEH C21 C22 C33 118.653 1.50 +JEH N27 C26 C25 110.773 1.50 +JEH N27 C26 H6 109.544 1.50 +JEH N27 C26 H7 109.544 1.50 +JEH C25 C26 H6 109.518 1.50 +JEH C25 C26 H7 109.518 1.50 +JEH H6 C26 H7 108.210 1.50 +JEH C29 C28 N27 112.967 3.00 +JEH C29 C28 C30 113.519 3.00 +JEH C29 C28 H8 106.659 3.00 +JEH N27 C28 C30 112.967 3.00 +JEH N27 C28 H8 106.949 1.74 +JEH C30 C28 H8 106.659 3.00 +JEH C02 N01 H9 119.669 1.50 +JEH C02 N01 H10 119.669 1.50 +JEH H9 N01 H10 120.661 3.00 +JEH C06 C02 N03 105.482 1.50 +JEH C06 C02 N01 131.349 1.50 +JEH N03 C02 N01 123.169 1.50 +JEH N04 N03 C02 109.898 1.50 +JEH N04 N03 H11 123.829 3.00 +JEH C02 N03 H11 126.273 1.50 +JEH C05 N04 N03 104.750 1.50 +JEH C09 C05 N04 118.509 1.90 +JEH C09 C05 C06 130.968 3.00 +JEH N04 C05 C06 110.522 3.00 +JEH C05 C06 C07 124.876 3.00 +JEH C05 C06 C02 109.347 3.00 +JEH C07 C06 C02 125.777 3.00 +JEH C06 C07 N08 180.000 3.00 +JEH C10 C09 C14 119.107 1.50 +JEH C10 C09 C05 120.645 1.50 +JEH C14 C09 C05 120.248 1.59 +JEH N17 C11 C12 107.894 1.50 +JEH N17 C11 C10 130.373 2.15 +JEH C12 C11 C10 121.734 1.50 +JEH C15 C12 C11 106.549 1.50 +JEH C15 C12 C13 134.462 2.47 +JEH C11 C12 C13 118.989 1.50 +JEH C13 C14 C09 121.757 1.50 +JEH C13 C14 H12 118.969 1.50 +JEH C09 C14 H12 119.274 1.50 +JEH C15 C16 N17 109.626 1.50 +JEH C15 C16 H13 125.481 1.83 +JEH N17 C16 H13 124.893 1.50 +JEH C16 N17 C18 125.622 2.04 +JEH C16 N17 C11 108.214 1.50 +JEH C18 N17 C11 126.164 1.50 +JEH C19 C18 N17 113.436 1.50 +JEH C19 C18 H14 108.901 1.50 +JEH C19 C18 H15 108.901 1.50 +JEH N17 C18 H14 108.828 1.50 +JEH N17 C18 H15 108.828 1.50 +JEH H14 C18 H15 107.841 1.50 +JEH C20 C19 C34 118.682 1.50 +JEH C20 C19 C18 120.659 2.37 +JEH C34 C19 C18 120.659 2.37 +JEH N24 C23 C22 113.381 1.82 +JEH N24 C23 H16 108.907 1.50 +JEH N24 C23 H17 108.907 1.50 +JEH C22 C23 H16 109.210 1.50 +JEH C22 C23 H17 109.210 1.50 +JEH H16 C23 H17 107.874 3.00 +JEH C32 N24 C23 111.070 1.50 +JEH C32 N24 C25 109.085 1.50 +JEH C23 N24 C25 111.070 1.50 +JEH N24 C25 C26 110.540 1.50 +JEH N24 C25 H18 109.495 1.50 +JEH N24 C25 H19 109.495 1.50 +JEH C26 C25 H18 109.518 1.50 +JEH C26 C25 H19 109.518 1.50 +JEH H18 C25 H19 108.210 1.50 +JEH C31 N27 C28 113.125 3.00 +JEH C31 N27 C26 109.264 1.69 +JEH C28 N27 C26 113.125 3.00 +JEH C28 C29 H20 109.559 1.50 +JEH C28 C29 H21 109.559 1.50 +JEH C28 C29 H22 109.559 1.50 +JEH H20 C29 H21 109.419 1.50 +JEH H20 C29 H22 109.419 1.50 +JEH H21 C29 H22 109.419 1.50 +JEH C28 C30 H23 109.559 1.50 +JEH C28 C30 H24 109.559 1.50 +JEH C28 C30 H25 109.559 1.50 +JEH H23 C30 H24 109.419 1.50 +JEH H23 C30 H25 109.419 1.50 +JEH H24 C30 H25 109.419 1.50 +JEH C32 C31 N27 110.773 1.50 +JEH C32 C31 H26 109.518 1.50 +JEH C32 C31 H30 109.518 1.50 +JEH N27 C31 H26 109.544 1.50 +JEH N27 C31 H30 109.544 1.50 +JEH H26 C31 H30 108.210 1.50 +JEH C31 C32 N24 110.540 1.50 +JEH C31 C32 H27 109.518 1.50 +JEH C31 C32 H31 109.518 1.50 +JEH N24 C32 H27 109.495 1.50 +JEH N24 C32 H31 109.495 1.50 +JEH H27 C32 H31 108.210 1.50 +JEH C22 C33 C34 120.528 1.50 +JEH C22 C33 H28 119.755 1.50 +JEH C34 C33 H28 119.717 1.50 +JEH C33 C34 C19 120.794 1.50 +JEH C33 C34 H29 119.591 1.50 +JEH C19 C34 H29 119.625 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -304,43 +376,43 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JEH const_73 C14 C09 C10 C11 0.000 10.0 2 -JEH const_14 C09 C10 C11 N17 180.000 10.0 2 -JEH const_11 C02 N03 N04 C05 0.000 10.0 2 -JEH const_10 C09 C05 N04 N03 180.000 10.0 2 -JEH const_sp2_sp2_8 C09 C05 C06 C07 0.000 5.0 2 -JEH sp2_sp2_3 N04 C05 C09 C10 0.000 5.0 2 -JEH other_tor_1 N08 C07 C06 C05 90.000 10.0 1 -JEH const_29 C10 C09 C14 C13 0.000 10.0 2 -JEH const_17 N17 C11 C12 C15 0.000 10.0 2 -JEH const_42 C12 C11 N17 C18 180.000 10.0 2 -JEH const_23 C15 C12 C13 C14 180.000 10.0 2 -JEH const_25 C12 C13 C14 C09 0.000 10.0 2 -JEH const_38 C15 C16 N17 C18 180.000 10.0 2 -JEH sp2_sp3_14 C16 N17 C18 C19 -90.000 10.0 6 -JEH sp2_sp3_8 C20 C19 C18 N17 -90.000 10.0 6 -JEH const_63 C18 C19 C34 C33 180.000 10.0 2 -JEH sp3_sp3_59 C22 C23 N24 C32 -60.000 10.0 3 -JEH sp3_sp3_29 C26 C25 N24 C23 180.000 10.0 3 -JEH sp3_sp3_23 C31 C32 N24 C23 60.000 10.0 3 -JEH sp3_sp3_8 C32 C31 N27 C28 60.000 10.0 3 -JEH const_69 C11 C12 C15 C16 0.000 10.0 2 -JEH const_33 C12 C15 C16 N17 0.000 10.0 2 -JEH sp3_sp3_13 N27 C31 C32 N24 60.000 10.0 3 -JEH const_57 C22 C33 C34 C19 0.000 10.0 2 -JEH const_67 C18 C19 C20 C21 180.000 10.0 2 -JEH const_45 C19 C20 C21 C22 0.000 10.0 2 -JEH const_50 C20 C21 C22 C23 180.000 10.0 2 -JEH sp2_sp3_2 C21 C22 C23 N24 -90.000 10.0 6 -JEH const_55 C23 C22 C33 C34 180.000 10.0 2 -JEH sp3_sp3_64 N24 C25 C26 N27 180.000 10.0 3 -JEH sp3_sp3_2 C25 C26 N27 C28 180.000 10.0 3 -JEH sp3_sp3_46 C29 C28 N27 C31 180.000 10.0 3 -JEH sp3_sp3_37 C30 C28 C29 H20 60.000 10.0 3 -JEH sp3_sp3_49 C29 C28 C30 H23 180.000 10.0 3 -JEH sp2_sp2_5 C06 C02 N01 H9 180.000 5.0 2 -JEH const_79 N01 C02 N03 N04 180.000 10.0 2 -JEH const_sp2_sp2_4 N01 C02 C06 C07 0.000 5.0 2 +JEH const_0 C14 C09 C10 C11 0.000 0.0 1 +JEH const_1 C09 C10 C11 N17 180.000 0.0 1 +JEH const_2 C02 N03 N04 C05 0.000 0.0 1 +JEH const_3 C09 C05 N04 N03 180.000 0.0 1 +JEH const_4 C09 C05 C06 C07 0.000 0.0 1 +JEH sp2_sp2_1 N04 C05 C09 C10 0.000 5.0 2 +JEH const_5 C10 C09 C14 C13 0.000 0.0 1 +JEH const_6 N17 C11 C12 C15 0.000 0.0 1 +JEH const_7 C12 C11 N17 C18 180.000 0.0 1 +JEH const_8 C15 C12 C13 C14 180.000 0.0 1 +JEH const_9 C12 C13 C14 C09 0.000 0.0 1 +JEH const_10 C15 C16 N17 C18 180.000 0.0 1 +JEH sp2_sp3_1 C16 N17 C18 C19 -90.000 20.0 6 +JEH sp2_sp3_2 C20 C19 C18 N17 -90.000 20.0 6 +JEH const_11 C18 C19 C34 C33 180.000 0.0 1 +JEH sp3_sp3_1 C22 C23 N24 C32 -60.000 10.0 3 +JEH sp3_sp3_2 C26 C25 N24 C23 180.000 10.0 3 +JEH sp3_sp3_3 C31 C32 N24 C23 60.000 10.0 3 +JEH sp3_sp3_4 C32 C31 N27 C28 60.000 10.0 3 +JEH const_12 C11 C12 C15 C16 0.000 0.0 1 +JEH const_13 C12 C15 C16 N17 0.000 0.0 1 +JEH sp3_sp3_5 N27 C31 C32 N24 60.000 10.0 3 +JEH const_14 C22 C33 C34 C19 0.000 0.0 1 +JEH const_15 C18 C19 C20 C21 180.000 0.0 1 +JEH const_16 C19 C20 C21 C22 0.000 0.0 1 +JEH const_17 C20 C21 C22 C23 180.000 0.0 1 +JEH sp2_sp3_3 C21 C22 C23 N24 -90.000 20.0 6 +JEH const_18 C23 C22 C33 C34 180.000 0.0 1 +JEH sp3_sp3_6 N24 C25 C26 N27 180.000 10.0 3 +JEH sp3_sp3_7 C25 C26 N27 C28 180.000 10.0 3 +JEH sp3_sp3_8 C29 C28 N27 C31 180.000 10.0 3 +JEH sp3_sp3_9 C30 C28 C29 H20 60.000 10.0 3 +JEH sp3_sp3_10 C29 C28 C30 H23 180.000 10.0 3 +JEH sp2_sp2_2 C06 C02 N01 H9 180.000 5.0 2 +JEH const_19 N01 C02 N03 N04 180.000 0.0 1 +JEH const_20 N01 C02 C06 C07 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -349,73 +421,116 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -JEH chir_1 C28 N27 C29 C30 both -JEH chir_2 N24 C32 C25 C23 both -JEH chir_3 N27 C28 C31 C26 both +JEH chir_1 C28 N27 C29 C30 both +JEH chir_2 N24 C32 C25 C23 both +JEH chir_3 N27 C28 C31 C26 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JEH plan-1 C05 0.020 -JEH plan-1 C09 0.020 -JEH plan-1 C10 0.020 -JEH plan-1 C11 0.020 -JEH plan-1 C12 0.020 -JEH plan-1 C13 0.020 -JEH plan-1 C14 0.020 -JEH plan-1 C15 0.020 -JEH plan-1 C16 0.020 -JEH plan-1 C18 0.020 -JEH plan-1 H1 0.020 -JEH plan-1 H12 0.020 -JEH plan-1 H13 0.020 -JEH plan-1 H2 0.020 -JEH plan-1 H3 0.020 -JEH plan-1 N17 0.020 -JEH plan-2 C02 0.020 -JEH plan-2 C05 0.020 -JEH plan-2 C06 0.020 -JEH plan-2 C07 0.020 -JEH plan-2 C09 0.020 -JEH plan-2 H11 0.020 -JEH plan-2 N01 0.020 -JEH plan-2 N03 0.020 -JEH plan-2 N04 0.020 -JEH plan-3 C18 0.020 -JEH plan-3 C19 0.020 -JEH plan-3 C20 0.020 -JEH plan-3 C21 0.020 -JEH plan-3 C22 0.020 -JEH plan-3 C23 0.020 -JEH plan-3 C33 0.020 -JEH plan-3 C34 0.020 -JEH plan-3 H28 0.020 -JEH plan-3 H29 0.020 -JEH plan-3 H4 0.020 -JEH plan-3 H5 0.020 -JEH plan-4 C02 0.020 -JEH plan-4 H10 0.020 -JEH plan-4 H9 0.020 -JEH plan-4 N01 0.020 +JEH plan-1 C05 0.020 +JEH plan-1 C09 0.020 +JEH plan-1 C10 0.020 +JEH plan-1 C11 0.020 +JEH plan-1 C12 0.020 +JEH plan-1 C13 0.020 +JEH plan-1 C14 0.020 +JEH plan-1 C15 0.020 +JEH plan-1 H1 0.020 +JEH plan-1 H12 0.020 +JEH plan-1 H2 0.020 +JEH plan-1 N17 0.020 +JEH plan-2 C02 0.020 +JEH plan-2 C05 0.020 +JEH plan-2 C06 0.020 +JEH plan-2 C07 0.020 +JEH plan-2 C09 0.020 +JEH plan-2 H11 0.020 +JEH plan-2 N01 0.020 +JEH plan-2 N03 0.020 +JEH plan-2 N04 0.020 +JEH plan-3 C10 0.020 +JEH plan-3 C11 0.020 +JEH plan-3 C12 0.020 +JEH plan-3 C13 0.020 +JEH plan-3 C15 0.020 +JEH plan-3 C16 0.020 +JEH plan-3 C18 0.020 +JEH plan-3 H13 0.020 +JEH plan-3 H3 0.020 +JEH plan-3 N17 0.020 +JEH plan-4 C18 0.020 +JEH plan-4 C19 0.020 +JEH plan-4 C20 0.020 +JEH plan-4 C21 0.020 +JEH plan-4 C22 0.020 +JEH plan-4 C23 0.020 +JEH plan-4 C33 0.020 +JEH plan-4 C34 0.020 +JEH plan-4 H28 0.020 +JEH plan-4 H29 0.020 +JEH plan-4 H4 0.020 +JEH plan-4 H5 0.020 +JEH plan-5 C02 0.020 +JEH plan-5 H10 0.020 +JEH plan-5 H9 0.020 +JEH plan-5 N01 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JEH ring-1 C10 YES +JEH ring-1 C13 YES +JEH ring-1 C09 YES +JEH ring-1 C11 YES +JEH ring-1 C12 YES +JEH ring-1 C14 YES +JEH ring-2 C02 YES +JEH ring-2 N03 YES +JEH ring-2 N04 YES +JEH ring-2 C05 YES +JEH ring-2 C06 YES +JEH ring-3 C15 YES +JEH ring-3 C11 YES +JEH ring-3 C12 YES +JEH ring-3 C16 YES +JEH ring-3 N17 YES +JEH ring-4 C20 YES +JEH ring-4 C21 YES +JEH ring-4 C22 YES +JEH ring-4 C19 YES +JEH ring-4 C33 YES +JEH ring-4 C34 YES +JEH ring-5 C26 NO +JEH ring-5 N24 NO +JEH ring-5 C25 NO +JEH ring-5 N27 NO +JEH ring-5 C31 NO +JEH ring-5 C32 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JEH InChI InChI 1.03 InChI=1S/C27H31N7/c1-19(2)33-13-11-32(12-14-33)17-20-3-5-21(6-4-20)18-34-10-9-22-7-8-23(15-25(22)34)26-24(16-28)27(29)31-30-26/h3-10,15,19H,11-14,17-18H2,1-2H3,(H3,29,30,31) -JEH InChIKey InChI 1.03 ZLJXHHAUABPXJM-UHFFFAOYSA-N -JEH SMILES_CANONICAL CACTVS 3.385 CC(C)N1CCN(CC1)Cc2ccc(Cn3ccc4ccc(cc34)c5n[nH]c(N)c5C#N)cc2 -JEH SMILES CACTVS 3.385 CC(C)N1CCN(CC1)Cc2ccc(Cn3ccc4ccc(cc34)c5n[nH]c(N)c5C#N)cc2 -JEH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC(C)N1CCN(CC1)Cc2ccc(cc2)Cn3ccc4c3cc(cc4)c5c(c([nH]n5)N)C#N -JEH SMILES "OpenEye OEToolkits" 2.0.7 CC(C)N1CCN(CC1)Cc2ccc(cc2)Cn3ccc4c3cc(cc4)c5c(c([nH]n5)N)C#N +JEH InChI InChI 1.03 "InChI=1S/C27H31N7/c1-19(2)33-13-11-32(12-14-33)17-20-3-5-21(6-4-20)18-34-10-9-22-7-8-23(15-25(22)34)26-24(16-28)27(29)31-30-26/h3-10,15,19H,11-14,17-18H2,1-2H3,(H3,29,30,31)" +JEH InChIKey InChI 1.03 ZLJXHHAUABPXJM-UHFFFAOYSA-N +JEH SMILES_CANONICAL CACTVS 3.385 "CC(C)N1CCN(CC1)Cc2ccc(Cn3ccc4ccc(cc34)c5n[nH]c(N)c5C#N)cc2" +JEH SMILES CACTVS 3.385 "CC(C)N1CCN(CC1)Cc2ccc(Cn3ccc4ccc(cc34)c5n[nH]c(N)c5C#N)cc2" +JEH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)N1CCN(CC1)Cc2ccc(cc2)Cn3ccc4c3cc(cc4)c5c(c([nH]n5)N)C#N" +JEH SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)N1CCN(CC1)Cc2ccc(cc2)Cn3ccc4c3cc(cc4)c5c(c([nH]n5)N)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JEH acedrg 243 "dictionary generator" -JEH acedrg_database 11 "data source" -JEH rdkit 2017.03.2 "Chemoinformatics tool" -JEH refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JEH acedrg 326 "dictionary generator" +JEH acedrg_database 12 "data source" +JEH rdkit 2023.03.3 "Chemoinformatics tool" +JEH servalcat 0.4.120 'optimization tool' diff --git a/j/JEK.cif b/j/JEK.cif index 52358ca96..d8743655f 100644 --- a/j/JEK.cif +++ b/j/JEK.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,147 +7,211 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JEK JEK 5-azanyl-3-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile NON-POLYMER 57 31 . -# +JEK JEK "5-azanyl-3-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile" NON-POLYMER 57 31 . + data_comp_JEK -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JEK C10 C CR16 0 -24.161 -19.034 11.853 -JEK C13 C CR15 0 -25.440 -22.424 11.499 -JEK C15 C CH2 0 -23.374 -23.868 11.425 -JEK C17 C CR16 0 -23.262 -23.970 8.913 -JEK C20 C CH2 0 -20.434 -24.450 6.430 -JEK C22 C CH2 0 -20.442 -26.897 6.181 -JEK C24 C CH2 0 -18.596 -27.023 4.481 -JEK C26 C CH2 0 -20.538 -25.477 4.207 -JEK C28 C CR16 0 -21.230 -24.212 10.138 -JEK N01 N NH2 0 -17.333 -17.442 11.621 -JEK C02 C CR5 0 -18.407 -18.237 11.856 -JEK N03 N NR5 0 -18.350 -19.353 12.606 -JEK N04 N NRD5 0 -19.565 -19.952 12.679 -JEK C05 C CR5 0 -20.405 -19.203 11.949 -JEK C06 C CR6 0 -21.815 -19.631 11.865 -JEK C07 C CR16 0 -22.142 -20.983 11.729 -JEK C08 C CR56 0 -23.479 -21.352 11.657 -JEK C09 C CR56 0 -24.508 -20.387 11.717 -JEK C11 C CR16 0 -22.832 -18.676 11.927 -JEK C12 C CR15 0 -25.740 -21.104 11.614 -JEK N14 N NR5 0 -24.072 -22.595 11.526 -JEK C16 C CR6 0 -22.605 -24.023 10.135 -JEK C18 C CR16 0 -22.562 -24.108 7.724 -JEK C19 C CR6 0 -21.188 -24.296 7.729 -JEK N21 N NT 0 -20.883 -25.602 5.632 -JEK C23 C CH2 0 -18.963 -27.173 5.944 -JEK C25 C CH2 0 -19.055 -25.676 3.959 -JEK C27 C CR16 0 -20.529 -24.349 8.949 -JEK C29 C CR5 0 -19.727 -18.111 11.419 -JEK C30 C CSP 0 -20.235 -17.071 10.596 -JEK N31 N NSP 0 -20.641 -16.206 9.958 -JEK H1 H H 0 -24.835 -18.381 11.894 -JEK H2 H H 0 -26.059 -23.113 11.417 -JEK H3 H H 0 -24.029 -24.592 11.494 -JEK H4 H H 0 -22.757 -23.949 12.181 -JEK H5 H H 0 -24.195 -23.841 8.892 -JEK H6 H H 0 -19.475 -24.538 6.621 -JEK H7 H H 0 -20.554 -23.629 5.905 -JEK H8 H H 0 -20.620 -26.923 7.137 -JEK H9 H H 0 -20.965 -27.606 5.768 -JEK H10 H H 0 -19.019 -27.739 3.960 -JEK H11 H H 0 -17.624 -27.104 4.375 -JEK H12 H H 0 -20.806 -24.600 3.882 -JEK H13 H H 0 -21.037 -26.144 3.703 -JEK H14 H H 0 -20.765 -24.248 10.957 -JEK H15 H H 0 -16.551 -17.659 11.947 -JEK H16 H H 0 -17.426 -16.714 11.147 -JEK H17 H H 0 -17.642 -19.682 13.014 -JEK H18 H H 0 -21.460 -21.624 11.690 -JEK H19 H H 0 -22.611 -17.772 12.017 -JEK H20 H H 0 -26.602 -20.731 11.623 -JEK H21 H H 0 -23.025 -24.072 6.904 -JEK H23 H H 0 -18.756 -28.086 6.236 -JEK H24 H H 0 -18.423 -26.558 6.481 -JEK H25 H H 0 -18.877 -25.622 2.997 -JEK H26 H H 0 -18.548 -24.963 4.401 -JEK H27 H H 0 -19.597 -24.479 8.971 +JEK C10 C1 C CR16 0 4.947 2.174 -1.332 +JEK C13 C2 C CR15 0 1.957 4.079 -0.559 +JEK C15 C3 C CH2 0 0.724 2.695 1.140 +JEK C17 C4 C CR16 0 -1.289 2.476 -0.344 +JEK C20 C5 C CH2 0 -3.414 -0.466 -1.464 +JEK C22 C6 C CH2 0 -5.046 -2.264 -1.111 +JEK C24 C7 C CH2 0 -7.075 -1.919 0.356 +JEK C26 C8 C CH2 0 -5.433 -0.057 -0.123 +JEK C28 C9 C CR16 0 -0.419 0.498 0.652 +JEK N01 N1 N NH2 0 6.636 -3.969 1.737 +JEK C02 C10 C CR5 0 5.838 -2.918 1.461 +JEK N03 N2 N NH1 0 4.567 -2.823 1.907 +JEK N04 N3 N N20 0 3.988 -1.671 1.495 +JEK C05 C11 C CR5 0 4.886 -1.001 0.748 +JEK C06 C12 C CR6 0 4.486 0.310 0.189 +JEK C07 C13 C CR16 0 3.301 0.922 0.569 +JEK C08 C14 C CR56 0 2.943 2.151 0.022 +JEK C09 C15 C CR56 0 3.758 2.791 -0.933 +JEK C11 C16 C CR16 0 5.290 0.964 -0.787 +JEK C12 C17 C CR15 0 3.102 4.012 -1.278 +JEK N14 N4 N NH0 0 1.843 2.963 0.243 +JEK C16 C18 C CR6 0 -0.357 1.870 0.480 +JEK C18 C19 C CR16 0 -2.277 1.734 -0.967 +JEK C19 C20 C CR6 0 -2.348 0.357 -0.784 +JEK N21 N5 N N30 0 -4.420 -1.050 -0.545 +JEK C23 C21 C CH2 0 -6.027 -2.911 -0.136 +JEK C25 C22 C CH2 0 -6.425 -0.643 0.880 +JEK C27 C23 C CR16 0 -1.403 -0.252 0.033 +JEK C29 C24 C CR5 0 6.062 -1.754 0.721 +JEK C30 C25 C CSP 0 7.308 -1.489 0.086 +JEK N31 N6 N NSP 0 8.307 -1.277 -0.424 +JEK H1 H1 H H 0 5.500 2.587 -1.970 +JEK H2 H2 H H 0 1.337 4.777 -0.593 +JEK H3 H3 H H 0 1.054 2.225 1.934 +JEK H4 H4 H H 0 0.343 3.548 1.434 +JEK H5 H5 H H 0 -1.256 3.410 -0.476 +JEK H6 H6 H H 0 -3.870 0.080 -2.144 +JEK H7 H7 H H 0 -2.970 -1.187 -1.964 +JEK H8 H8 H H 0 -5.516 -2.040 -1.939 +JEK H9 H9 H H 0 -4.353 -2.915 -1.330 +JEK H10 H10 H H 0 -7.686 -1.698 -0.377 +JEK H11 H11 H H 0 -7.602 -2.332 1.071 +JEK H12 H12 H H 0 -4.988 0.706 0.289 +JEK H13 H13 H H 0 -5.921 0.270 -0.905 +JEK H14 H14 H H 0 0.214 0.070 1.206 +JEK H15 H15 H H 0 6.331 -4.627 2.225 +JEK H16 H16 H H 0 7.453 -3.988 1.427 +JEK H17 H17 H H 0 4.147 -3.416 2.405 +JEK H18 H18 H H 0 2.751 0.510 1.213 +JEK H19 H19 H H 0 6.091 0.562 -1.066 +JEK H20 H20 H H 0 3.409 4.654 -1.893 +JEK H21 H21 H H 0 -2.908 2.167 -1.519 +JEK H23 H23 H H 0 -6.475 -3.662 -0.580 +JEK H24 H24 H H 0 -5.531 -3.269 0.631 +JEK H25 H25 H H 0 -5.959 -0.836 1.721 +JEK H26 H26 H H 0 -7.122 0.021 1.069 +JEK H27 H27 H H 0 -1.433 -1.186 0.168 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JEK C10 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +JEK C13 C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>} +JEK C15 C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2 +JEK C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +JEK C20 C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +JEK C22 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +JEK C24 C[6](C[6]C[6]HH)2(H)2{1|N<3>,4|H<1>} +JEK C26 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +JEK C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +JEK N01 N(C[5a]C[5a]N[5a])(H)2 +JEK C02 C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NHH){1|C<3>} +JEK N03 N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H){1|C<2>,1|C<3>} +JEK N04 N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|C<2>,1|N<3>,2|C<3>} +JEK C05 C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,2|C<3>,3|H<1>} +JEK C06 C[6a](C[5a]C[5a]N[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H){1|C<2>,1|H<1>,2|C<3>,2|N<3>} +JEK C07 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[5a]C[6a])(H){1|C<4>,1|H<1>,1|N<2>,4|C<3>} +JEK C08 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>} +JEK C09 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>} +JEK C11 C[6a](C[6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +JEK C12 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>} +JEK N14 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH){2|C<3>,2|H<1>} +JEK C16 C[6a](C[6a]C[6a]H)2(CN[5a]HH){1|C<3>,2|H<1>} +JEK C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +JEK C19 C[6a](C[6a]C[6a]H)2(CN[6]HH){1|C<3>,2|H<1>} +JEK N21 N[6](C[6]C[6]HH)2(CC[6a]HH){1|C<4>,4|H<1>} +JEK C23 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +JEK C25 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +JEK C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +JEK C29 C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(CN){1|H<1>,2|C<3>} +JEK C30 C(C[5a]C[5a]2)(N) +JEK N31 N(CC[5a]) +JEK H1 H(C[6a]C[5a,6a]C[6a]) +JEK H2 H(C[5a]C[5a]N[5a]) +JEK H3 H(CC[6a]N[5a]H) +JEK H4 H(CC[6a]N[5a]H) +JEK H5 H(C[6a]C[6a]2) +JEK H6 H(CC[6a]N[6]H) +JEK H7 H(CC[6a]N[6]H) +JEK H8 H(C[6]C[6]N[6]H) +JEK H9 H(C[6]C[6]N[6]H) +JEK H10 H(C[6]C[6]2H) +JEK H11 H(C[6]C[6]2H) +JEK H12 H(C[6]C[6]N[6]H) +JEK H13 H(C[6]C[6]N[6]H) +JEK H14 H(C[6a]C[6a]2) +JEK H15 H(NC[5a]H) +JEK H16 H(NC[5a]H) +JEK H17 H(N[5a]C[5a]N[5a]) +JEK H18 H(C[6a]C[5a,6a]C[6a]) +JEK H19 H(C[6a]C[6a]2) +JEK H20 H(C[5a]C[5a,6a]C[5a]) +JEK H21 H(C[6a]C[6a]2) +JEK H23 H(C[6]C[6]2H) +JEK H24 H(C[6]C[6]2H) +JEK H25 H(C[6]C[6]2H) +JEK H26 H(C[6]C[6]2H) +JEK H27 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JEK C24 C25 SINGLE n 1.515 0.0113 1.515 0.0113 -JEK C26 C25 SINGLE n 1.513 0.0163 1.513 0.0163 -JEK C24 C23 SINGLE n 1.515 0.0113 1.515 0.0113 -JEK C26 N21 SINGLE n 1.463 0.0120 1.463 0.0120 -JEK C22 C23 SINGLE n 1.513 0.0163 1.513 0.0163 -JEK C20 N21 SINGLE n 1.465 0.0100 1.465 0.0100 -JEK C22 N21 SINGLE n 1.463 0.0120 1.463 0.0120 -JEK C20 C19 SINGLE n 1.509 0.0100 1.509 0.0100 -JEK C18 C19 SINGLE y 1.383 0.0102 1.383 0.0102 -JEK C17 C18 DOUBLE y 1.384 0.0100 1.384 0.0100 -JEK C19 C27 DOUBLE y 1.383 0.0102 1.383 0.0102 -JEK C17 C16 SINGLE y 1.385 0.0100 1.385 0.0100 -JEK C28 C27 SINGLE y 1.384 0.0100 1.384 0.0100 -JEK C28 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 -JEK C15 C16 SINGLE n 1.510 0.0100 1.510 0.0100 -JEK C13 C12 DOUBLE y 1.356 0.0149 1.356 0.0149 -JEK C13 N14 SINGLE y 1.377 0.0100 1.377 0.0100 -JEK C09 C12 SINGLE y 1.431 0.0170 1.431 0.0170 -JEK C15 N14 SINGLE n 1.456 0.0100 1.456 0.0100 -JEK C08 N14 SINGLE y 1.383 0.0100 1.383 0.0100 -JEK C08 C09 SINGLE y 1.412 0.0100 1.412 0.0100 -JEK C10 C09 DOUBLE y 1.401 0.0100 1.401 0.0100 -JEK C07 C08 DOUBLE y 1.387 0.0100 1.387 0.0100 -JEK C10 C11 SINGLE y 1.373 0.0102 1.373 0.0102 -JEK C06 C07 SINGLE y 1.391 0.0100 1.391 0.0100 -JEK C06 C11 DOUBLE y 1.391 0.0100 1.391 0.0100 -JEK C05 C06 SINGLE n 1.473 0.0100 1.473 0.0100 -JEK N04 C05 DOUBLE y 1.340 0.0100 1.340 0.0100 -JEK C05 C29 SINGLE y 1.399 0.0200 1.399 0.0200 -JEK N03 N04 SINGLE y 1.352 0.0100 1.352 0.0100 -JEK C29 C30 SINGLE n 1.420 0.0100 1.420 0.0100 -JEK C02 C29 DOUBLE y 1.408 0.0200 1.408 0.0200 -JEK C30 N31 TRIPLE n 1.149 0.0200 1.149 0.0200 -JEK C02 N03 SINGLE y 1.342 0.0116 1.342 0.0116 -JEK N01 C02 SINGLE n 1.357 0.0178 1.357 0.0178 -JEK C10 H1 SINGLE n 1.082 0.0130 0.940 0.0143 -JEK C13 H2 SINGLE n 1.082 0.0130 0.930 0.0100 -JEK C15 H3 SINGLE n 1.089 0.0100 0.979 0.0121 -JEK C15 H4 SINGLE n 1.089 0.0100 0.979 0.0121 -JEK C17 H5 SINGLE n 1.082 0.0130 0.942 0.0167 -JEK C20 H6 SINGLE n 1.089 0.0100 0.982 0.0103 -JEK C20 H7 SINGLE n 1.089 0.0100 0.982 0.0103 -JEK C22 H8 SINGLE n 1.089 0.0100 0.973 0.0129 -JEK C22 H9 SINGLE n 1.089 0.0100 0.973 0.0129 -JEK C24 H10 SINGLE n 1.089 0.0100 0.981 0.0121 -JEK C24 H11 SINGLE n 1.089 0.0100 0.981 0.0121 -JEK C26 H12 SINGLE n 1.089 0.0100 0.973 0.0129 -JEK C26 H13 SINGLE n 1.089 0.0100 0.973 0.0129 -JEK C28 H14 SINGLE n 1.082 0.0130 0.942 0.0167 -JEK N01 H15 SINGLE n 1.016 0.0100 0.874 0.0200 -JEK N01 H16 SINGLE n 1.016 0.0100 0.874 0.0200 -JEK N03 H17 SINGLE n 1.016 0.0100 0.881 0.0200 -JEK C07 H18 SINGLE n 1.082 0.0130 0.937 0.0100 -JEK C11 H19 SINGLE n 1.082 0.0130 0.935 0.0100 -JEK C12 H20 SINGLE n 1.082 0.0130 0.939 0.0147 -JEK C18 H21 SINGLE n 1.082 0.0130 0.942 0.0167 -JEK C23 H23 SINGLE n 1.089 0.0100 0.980 0.0120 -JEK C23 H24 SINGLE n 1.089 0.0100 0.980 0.0120 -JEK C25 H25 SINGLE n 1.089 0.0100 0.980 0.0120 -JEK C25 H26 SINGLE n 1.089 0.0100 0.980 0.0120 -JEK C27 H27 SINGLE n 1.082 0.0130 0.942 0.0167 +JEK C24 C25 SINGLE n 1.517 0.0127 1.517 0.0127 +JEK C26 C25 SINGLE n 1.519 0.0124 1.519 0.0124 +JEK C24 C23 SINGLE n 1.517 0.0127 1.517 0.0127 +JEK C26 N21 SINGLE n 1.463 0.0100 1.463 0.0100 +JEK C22 C23 SINGLE n 1.519 0.0124 1.519 0.0124 +JEK C20 N21 SINGLE n 1.467 0.0103 1.467 0.0103 +JEK C22 N21 SINGLE n 1.463 0.0100 1.463 0.0100 +JEK C20 C19 SINGLE n 1.506 0.0100 1.506 0.0100 +JEK C18 C19 SINGLE y 1.390 0.0115 1.390 0.0115 +JEK C17 C18 DOUBLE y 1.384 0.0132 1.384 0.0132 +JEK C19 C27 DOUBLE y 1.390 0.0115 1.390 0.0115 +JEK C17 C16 SINGLE y 1.383 0.0103 1.383 0.0103 +JEK C28 C27 SINGLE y 1.384 0.0132 1.384 0.0132 +JEK C28 C16 DOUBLE y 1.383 0.0103 1.383 0.0103 +JEK C15 C16 SINGLE n 1.511 0.0100 1.511 0.0100 +JEK C13 C12 DOUBLE y 1.355 0.0117 1.355 0.0117 +JEK C13 N14 SINGLE y 1.379 0.0100 1.379 0.0100 +JEK C09 C12 SINGLE y 1.430 0.0125 1.430 0.0125 +JEK C15 N14 SINGLE n 1.457 0.0100 1.457 0.0100 +JEK C08 N14 SINGLE y 1.382 0.0100 1.382 0.0100 +JEK C08 C09 SINGLE y 1.410 0.0100 1.410 0.0100 +JEK C10 C09 DOUBLE y 1.400 0.0136 1.400 0.0136 +JEK C07 C08 DOUBLE y 1.391 0.0100 1.391 0.0100 +JEK C10 C11 SINGLE y 1.371 0.0121 1.371 0.0121 +JEK C06 C07 SINGLE y 1.372 0.0170 1.372 0.0170 +JEK C06 C11 DOUBLE y 1.414 0.0178 1.414 0.0178 +JEK C05 C06 SINGLE n 1.469 0.0100 1.469 0.0100 +JEK N04 C05 DOUBLE y 1.337 0.0141 1.337 0.0141 +JEK C05 C29 SINGLE y 1.384 0.0166 1.384 0.0166 +JEK N03 N04 SINGLE y 1.349 0.0148 1.349 0.0148 +JEK C29 C30 SINGLE n 1.422 0.0102 1.422 0.0102 +JEK C02 C29 DOUBLE y 1.408 0.0200 1.408 0.0200 +JEK C30 N31 TRIPLE n 1.142 0.0107 1.142 0.0107 +JEK C02 N03 SINGLE y 1.352 0.0100 1.352 0.0100 +JEK N01 C02 SINGLE n 1.346 0.0200 1.346 0.0200 +JEK C10 H1 SINGLE n 1.085 0.0150 0.940 0.0139 +JEK C13 H2 SINGLE n 1.085 0.0150 0.934 0.0100 +JEK C15 H3 SINGLE n 1.092 0.0100 0.979 0.0122 +JEK C15 H4 SINGLE n 1.092 0.0100 0.979 0.0122 +JEK C17 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +JEK C20 H6 SINGLE n 1.092 0.0100 0.982 0.0141 +JEK C20 H7 SINGLE n 1.092 0.0100 0.982 0.0141 +JEK C22 H8 SINGLE n 1.092 0.0100 0.973 0.0187 +JEK C22 H9 SINGLE n 1.092 0.0100 0.973 0.0187 +JEK C24 H10 SINGLE n 1.092 0.0100 0.979 0.0131 +JEK C24 H11 SINGLE n 1.092 0.0100 0.979 0.0131 +JEK C26 H12 SINGLE n 1.092 0.0100 0.973 0.0187 +JEK C26 H13 SINGLE n 1.092 0.0100 0.973 0.0187 +JEK C28 H14 SINGLE n 1.085 0.0150 0.944 0.0143 +JEK N01 H15 SINGLE n 1.013 0.0120 0.874 0.0200 +JEK N01 H16 SINGLE n 1.013 0.0120 0.874 0.0200 +JEK N03 H17 SINGLE n 1.013 0.0120 0.881 0.0200 +JEK C07 H18 SINGLE n 1.085 0.0150 0.942 0.0103 +JEK C11 H19 SINGLE n 1.085 0.0150 0.940 0.0101 +JEK C12 H20 SINGLE n 1.085 0.0150 0.941 0.0100 +JEK C18 H21 SINGLE n 1.085 0.0150 0.944 0.0143 +JEK C23 H23 SINGLE n 1.092 0.0100 0.981 0.0167 +JEK C23 H24 SINGLE n 1.092 0.0100 0.981 0.0167 +JEK C25 H25 SINGLE n 1.092 0.0100 0.981 0.0167 +JEK C25 H26 SINGLE n 1.092 0.0100 0.981 0.0167 +JEK C27 H27 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -156,113 +219,114 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JEK C09 C10 C11 119.206 1.50 -JEK C09 C10 H1 120.035 1.50 -JEK C11 C10 H1 120.759 1.50 -JEK C12 C13 N14 109.459 1.50 -JEK C12 C13 H2 125.609 1.50 -JEK N14 C13 H2 124.932 1.50 -JEK C16 C15 N14 113.593 1.50 -JEK C16 C15 H3 108.961 1.50 -JEK C16 C15 H4 108.961 1.50 -JEK N14 C15 H3 108.730 1.50 -JEK N14 C15 H4 108.730 1.50 -JEK H3 C15 H4 107.872 1.50 -JEK C18 C17 C16 120.807 1.50 -JEK C18 C17 H5 119.576 1.50 -JEK C16 C17 H5 119.614 1.50 -JEK N21 C20 C19 113.287 1.50 -JEK N21 C20 H6 108.958 1.50 -JEK N21 C20 H7 108.958 1.50 -JEK C19 C20 H6 109.108 1.50 -JEK C19 C20 H7 109.108 1.50 -JEK H6 C20 H7 107.841 1.50 -JEK C23 C22 N21 111.143 1.50 -JEK C23 C22 H8 109.566 1.50 -JEK C23 C22 H9 109.566 1.50 -JEK N21 C22 H8 109.373 1.50 -JEK N21 C22 H9 109.373 1.50 -JEK H8 C22 H9 108.159 1.50 -JEK C25 C24 C23 110.168 1.50 -JEK C25 C24 H10 109.613 1.50 -JEK C25 C24 H11 109.613 1.50 -JEK C23 C24 H10 109.613 1.50 -JEK C23 C24 H11 109.613 1.50 -JEK H10 C24 H11 108.036 1.50 -JEK C25 C26 N21 111.143 1.50 -JEK C25 C26 H12 109.566 1.50 -JEK C25 C26 H13 109.566 1.50 -JEK N21 C26 H12 109.373 1.50 -JEK N21 C26 H13 109.373 1.50 -JEK H12 C26 H13 108.159 1.50 -JEK C27 C28 C16 120.807 1.50 -JEK C27 C28 H14 119.576 1.50 -JEK C16 C28 H14 119.614 1.50 -JEK C02 N01 H15 119.832 1.50 -JEK C02 N01 H16 119.832 1.50 -JEK H15 N01 H16 120.336 1.50 -JEK C29 C02 N03 106.281 2.30 -JEK C29 C02 N01 130.132 1.60 -JEK N03 C02 N01 123.588 1.50 -JEK N04 N03 C02 108.785 1.50 -JEK N04 N03 H17 123.091 3.00 -JEK C02 N03 H17 128.125 3.00 -JEK C05 N04 N03 104.362 1.50 -JEK C06 C05 N04 117.233 1.50 -JEK C06 C05 C29 131.090 2.53 -JEK N04 C05 C29 111.677 3.00 -JEK C07 C06 C11 119.675 1.64 -JEK C07 C06 C05 120.136 1.61 -JEK C11 C06 C05 120.189 1.50 -JEK C08 C07 C06 119.509 1.58 -JEK C08 C07 H18 121.094 1.50 -JEK C06 C07 H18 119.396 1.50 -JEK N14 C08 C09 107.957 1.50 -JEK N14 C08 C07 130.180 1.50 -JEK C09 C08 C07 121.863 1.50 -JEK C12 C09 C08 106.590 1.50 -JEK C12 C09 C10 134.178 1.50 -JEK C08 C09 C10 119.232 1.50 -JEK C10 C11 C06 120.515 1.50 -JEK C10 C11 H19 119.560 1.50 -JEK C06 C11 H19 119.925 1.50 -JEK C13 C12 C09 107.653 1.50 -JEK C13 C12 H20 126.126 1.50 -JEK C09 C12 H20 126.220 1.50 -JEK C13 N14 C15 125.679 1.50 -JEK C13 N14 C08 108.340 1.50 -JEK C15 N14 C08 125.980 1.50 -JEK C17 C16 C28 118.566 1.50 -JEK C17 C16 C15 120.718 1.50 -JEK C28 C16 C15 120.718 1.50 -JEK C19 C18 C17 120.647 1.50 -JEK C19 C18 H21 119.697 1.50 -JEK C17 C18 H21 119.656 1.50 -JEK C20 C19 C18 120.735 1.50 -JEK C20 C19 C27 120.735 1.50 -JEK C18 C19 C27 118.530 1.50 -JEK C26 N21 C20 110.624 1.50 -JEK C26 N21 C22 109.879 1.50 -JEK C20 N21 C22 110.624 1.50 -JEK C24 C23 C22 111.021 1.50 -JEK C24 C23 H23 109.453 1.50 -JEK C24 C23 H24 109.453 1.50 -JEK C22 C23 H23 109.380 1.50 -JEK C22 C23 H24 109.380 1.50 -JEK H23 C23 H24 108.022 1.50 -JEK C24 C25 C26 111.021 1.50 -JEK C24 C25 H25 109.453 1.50 -JEK C24 C25 H26 109.453 1.50 -JEK C26 C25 H25 109.380 1.50 -JEK C26 C25 H26 109.380 1.50 -JEK H25 C25 H26 108.022 1.50 -JEK C19 C27 C28 120.647 1.50 -JEK C19 C27 H27 119.697 1.50 -JEK C28 C27 H27 119.656 1.50 -JEK C05 C29 C30 125.904 2.48 -JEK C05 C29 C02 108.896 3.00 -JEK C30 C29 C02 125.200 2.00 -JEK C29 C30 N31 178.257 1.50 +JEK C09 C10 C11 118.911 1.50 +JEK C09 C10 H1 120.252 1.50 +JEK C11 C10 H1 120.837 1.50 +JEK C12 C13 N14 109.626 1.50 +JEK C12 C13 H2 125.481 1.83 +JEK N14 C13 H2 124.893 1.50 +JEK C16 C15 N14 113.436 1.50 +JEK C16 C15 H3 108.901 1.50 +JEK C16 C15 H4 108.901 1.50 +JEK N14 C15 H3 108.828 1.50 +JEK N14 C15 H4 108.828 1.50 +JEK H3 C15 H4 107.841 1.50 +JEK C18 C17 C16 120.794 1.50 +JEK C18 C17 H5 119.591 1.50 +JEK C16 C17 H5 119.625 1.50 +JEK N21 C20 C19 113.381 1.82 +JEK N21 C20 H6 108.907 1.50 +JEK N21 C20 H7 108.907 1.50 +JEK C19 C20 H6 109.210 1.50 +JEK C19 C20 H7 109.210 1.50 +JEK H6 C20 H7 107.874 3.00 +JEK C23 C22 N21 111.174 1.50 +JEK C23 C22 H8 109.570 1.50 +JEK C23 C22 H9 109.570 1.50 +JEK N21 C22 H8 109.362 1.50 +JEK N21 C22 H9 109.362 1.50 +JEK H8 C22 H9 108.220 1.50 +JEK C25 C24 C23 110.188 1.50 +JEK C25 C24 H10 109.593 1.50 +JEK C25 C24 H11 109.593 1.50 +JEK C23 C24 H10 109.593 1.50 +JEK C23 C24 H11 109.593 1.50 +JEK H10 C24 H11 108.037 1.50 +JEK C25 C26 N21 111.174 1.50 +JEK C25 C26 H12 109.570 1.50 +JEK C25 C26 H13 109.570 1.50 +JEK N21 C26 H12 109.362 1.50 +JEK N21 C26 H13 109.362 1.50 +JEK H12 C26 H13 108.220 1.50 +JEK C27 C28 C16 120.794 1.50 +JEK C27 C28 H14 119.591 1.50 +JEK C16 C28 H14 119.625 1.50 +JEK C02 N01 H15 119.669 1.50 +JEK C02 N01 H16 119.669 1.50 +JEK H15 N01 H16 120.661 3.00 +JEK C29 C02 N03 105.482 1.50 +JEK C29 C02 N01 131.349 1.50 +JEK N03 C02 N01 123.169 1.50 +JEK N04 N03 C02 109.898 1.50 +JEK N04 N03 H17 123.829 3.00 +JEK C02 N03 H17 126.273 1.50 +JEK C05 N04 N03 104.750 1.50 +JEK C06 C05 N04 118.509 1.90 +JEK C06 C05 C29 130.968 3.00 +JEK N04 C05 C29 110.522 3.00 +JEK C07 C06 C11 119.107 1.50 +JEK C07 C06 C05 120.645 1.50 +JEK C11 C06 C05 120.248 1.59 +JEK C08 C07 C06 119.501 2.56 +JEK C08 C07 H18 120.900 1.50 +JEK C06 C07 H18 119.599 1.50 +JEK N14 C08 C09 107.894 1.50 +JEK N14 C08 C07 130.373 2.15 +JEK C09 C08 C07 121.734 1.50 +JEK C12 C09 C08 106.549 1.50 +JEK C12 C09 C10 134.462 2.47 +JEK C08 C09 C10 118.989 1.50 +JEK C10 C11 C06 121.757 1.50 +JEK C10 C11 H19 118.969 1.50 +JEK C06 C11 H19 119.274 1.50 +JEK C13 C12 C09 107.717 1.50 +JEK C13 C12 H20 126.082 1.50 +JEK C09 C12 H20 126.201 1.50 +JEK C13 N14 C15 125.622 2.04 +JEK C13 N14 C08 108.214 1.50 +JEK C15 N14 C08 126.164 1.50 +JEK C17 C16 C28 118.682 1.50 +JEK C17 C16 C15 120.659 2.37 +JEK C28 C16 C15 120.659 2.37 +JEK C19 C18 C17 120.528 1.50 +JEK C19 C18 H21 119.755 1.50 +JEK C17 C18 H21 119.717 1.50 +JEK C20 C19 C18 120.673 1.61 +JEK C20 C19 C27 120.673 1.61 +JEK C18 C19 C27 118.653 1.50 +JEK C26 N21 C20 110.531 1.50 +JEK C26 N21 C22 109.985 1.50 +JEK C20 N21 C22 110.531 1.50 +JEK C24 C23 C22 111.106 1.50 +JEK C24 C23 H23 109.441 1.50 +JEK C24 C23 H24 109.441 1.50 +JEK C22 C23 H23 109.342 1.50 +JEK C22 C23 H24 109.342 1.50 +JEK H23 C23 H24 107.996 1.76 +JEK C24 C25 C26 111.106 1.50 +JEK C24 C25 H25 109.441 1.50 +JEK C24 C25 H26 109.441 1.50 +JEK C26 C25 H25 109.342 1.50 +JEK C26 C25 H26 109.342 1.50 +JEK H25 C25 H26 107.996 1.76 +JEK C19 C27 C28 120.528 1.50 +JEK C19 C27 H27 119.755 1.50 +JEK C28 C27 H27 119.717 1.50 +JEK C05 C29 C30 124.876 3.00 +JEK C05 C29 C02 109.347 3.00 +JEK C30 C29 C02 125.777 3.00 +JEK C29 C30 N31 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -273,40 +337,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JEK const_15 C12 C09 C10 C11 180.000 10.0 2 -JEK const_73 C09 C10 C11 C06 0.000 10.0 2 -JEK const_79 N01 C02 N03 N04 180.000 10.0 2 -JEK const_sp2_sp2_4 N01 C02 C29 C30 0.000 5.0 2 -JEK const_11 C02 N03 N04 C05 0.000 10.0 2 -JEK const_10 C06 C05 N04 N03 180.000 10.0 2 -JEK sp2_sp2_3 N04 C05 C06 C07 0.000 5.0 2 -JEK const_sp2_sp2_8 C06 C05 C29 C30 0.000 5.0 2 -JEK const_25 C11 C06 C07 C08 0.000 10.0 2 -JEK const_29 C07 C06 C11 C10 0.000 10.0 2 -JEK const_22 C06 C07 C08 N14 180.000 10.0 2 -JEK const_17 N14 C08 C09 C12 0.000 10.0 2 -JEK const_42 C09 C08 N14 C15 180.000 10.0 2 -JEK const_37 C08 C09 C12 C13 0.000 10.0 2 -JEK const_33 C09 C12 C13 N14 0.000 10.0 2 -JEK const_70 C12 C13 N14 C15 180.000 10.0 2 -JEK const_50 C17 C18 C19 C20 180.000 10.0 2 -JEK const_55 C20 C19 C27 C28 180.000 10.0 2 -JEK other_tor_1 N31 C30 C29 C05 90.000 10.0 1 -JEK sp2_sp3_14 C13 N14 C15 C16 -90.000 10.0 6 -JEK sp2_sp3_8 C17 C16 C15 N14 -90.000 10.0 6 -JEK const_67 C15 C16 C17 C18 180.000 10.0 2 -JEK const_45 C16 C17 C18 C19 0.000 10.0 2 -JEK sp2_sp3_2 C18 C19 C20 N21 -90.000 10.0 6 -JEK sp3_sp3_44 C19 C20 N21 C26 -60.000 10.0 3 -JEK sp3_sp3_50 C23 C22 N21 C20 -60.000 10.0 3 -JEK sp3_sp3_1 N21 C22 C23 C24 60.000 10.0 3 -JEK sp3_sp3_10 C22 C23 C24 C25 -60.000 10.0 3 -JEK sp3_sp3_19 C23 C24 C25 C26 60.000 10.0 3 -JEK sp3_sp3_38 C25 C26 N21 C20 180.000 10.0 3 -JEK sp3_sp3_28 C24 C25 C26 N21 -60.000 10.0 3 -JEK const_63 C15 C16 C28 C27 180.000 10.0 2 -JEK const_57 C19 C27 C28 C16 0.000 10.0 2 -JEK sp2_sp2_5 C29 C02 N01 H15 180.000 5.0 2 +JEK const_0 C12 C09 C10 C11 180.000 0.0 1 +JEK const_1 C09 C10 C11 C06 0.000 0.0 1 +JEK const_2 N01 C02 N03 N04 180.000 0.0 1 +JEK const_3 N01 C02 C29 C30 0.000 0.0 1 +JEK const_4 C02 N03 N04 C05 0.000 0.0 1 +JEK const_5 C06 C05 N04 N03 180.000 0.0 1 +JEK sp2_sp2_1 N04 C05 C06 C07 0.000 5.0 2 +JEK const_6 C06 C05 C29 C30 0.000 0.0 1 +JEK const_7 C11 C06 C07 C08 0.000 0.0 1 +JEK const_8 C07 C06 C11 C10 0.000 0.0 1 +JEK const_9 C06 C07 C08 N14 180.000 0.0 1 +JEK const_10 N14 C08 C09 C12 0.000 0.0 1 +JEK const_11 C09 C08 N14 C15 180.000 0.0 1 +JEK const_12 C08 C09 C12 C13 0.000 0.0 1 +JEK const_13 C09 C12 C13 N14 0.000 0.0 1 +JEK const_14 C12 C13 N14 C15 180.000 0.0 1 +JEK const_15 C17 C18 C19 C20 180.000 0.0 1 +JEK const_16 C20 C19 C27 C28 180.000 0.0 1 +JEK sp2_sp3_1 C13 N14 C15 C16 -90.000 20.0 6 +JEK sp2_sp3_2 C17 C16 C15 N14 -90.000 20.0 6 +JEK const_17 C15 C16 C17 C18 180.000 0.0 1 +JEK const_18 C16 C17 C18 C19 0.000 0.0 1 +JEK sp2_sp3_3 C18 C19 C20 N21 -90.000 20.0 6 +JEK sp3_sp3_1 C19 C20 N21 C26 -60.000 10.0 3 +JEK sp3_sp3_2 C23 C22 N21 C20 -60.000 10.0 3 +JEK sp3_sp3_3 N21 C22 C23 C24 60.000 10.0 3 +JEK sp3_sp3_4 C22 C23 C24 C25 -60.000 10.0 3 +JEK sp3_sp3_5 C23 C24 C25 C26 60.000 10.0 3 +JEK sp3_sp3_6 C25 C26 N21 C20 180.000 10.0 3 +JEK sp3_sp3_7 C24 C25 C26 N21 -60.000 10.0 3 +JEK const_19 C15 C16 C28 C27 180.000 0.0 1 +JEK const_20 C19 C27 C28 C16 0.000 0.0 1 +JEK sp2_sp2_2 C29 C02 N01 H15 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -315,71 +379,114 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -JEK chir_1 N21 C20 C26 C22 both +JEK chir_1 N21 C20 C26 C22 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JEK plan-1 C05 0.020 -JEK plan-1 C06 0.020 -JEK plan-1 C07 0.020 -JEK plan-1 C08 0.020 -JEK plan-1 C09 0.020 -JEK plan-1 C10 0.020 -JEK plan-1 C11 0.020 -JEK plan-1 C12 0.020 -JEK plan-1 C13 0.020 -JEK plan-1 C15 0.020 -JEK plan-1 H1 0.020 -JEK plan-1 H18 0.020 -JEK plan-1 H19 0.020 -JEK plan-1 H2 0.020 -JEK plan-1 H20 0.020 -JEK plan-1 N14 0.020 -JEK plan-2 C02 0.020 -JEK plan-2 C05 0.020 -JEK plan-2 C06 0.020 -JEK plan-2 C29 0.020 -JEK plan-2 C30 0.020 -JEK plan-2 H17 0.020 -JEK plan-2 N01 0.020 -JEK plan-2 N03 0.020 -JEK plan-2 N04 0.020 -JEK plan-3 C15 0.020 -JEK plan-3 C16 0.020 -JEK plan-3 C17 0.020 -JEK plan-3 C18 0.020 -JEK plan-3 C19 0.020 -JEK plan-3 C20 0.020 -JEK plan-3 C27 0.020 -JEK plan-3 C28 0.020 -JEK plan-3 H14 0.020 -JEK plan-3 H21 0.020 -JEK plan-3 H27 0.020 -JEK plan-3 H5 0.020 -JEK plan-4 C02 0.020 -JEK plan-4 H15 0.020 -JEK plan-4 H16 0.020 -JEK plan-4 N01 0.020 +JEK plan-1 C05 0.020 +JEK plan-1 C06 0.020 +JEK plan-1 C07 0.020 +JEK plan-1 C08 0.020 +JEK plan-1 C09 0.020 +JEK plan-1 C10 0.020 +JEK plan-1 C11 0.020 +JEK plan-1 C12 0.020 +JEK plan-1 H1 0.020 +JEK plan-1 H18 0.020 +JEK plan-1 H19 0.020 +JEK plan-1 N14 0.020 +JEK plan-2 C02 0.020 +JEK plan-2 C05 0.020 +JEK plan-2 C06 0.020 +JEK plan-2 C29 0.020 +JEK plan-2 C30 0.020 +JEK plan-2 H17 0.020 +JEK plan-2 N01 0.020 +JEK plan-2 N03 0.020 +JEK plan-2 N04 0.020 +JEK plan-3 C07 0.020 +JEK plan-3 C08 0.020 +JEK plan-3 C09 0.020 +JEK plan-3 C10 0.020 +JEK plan-3 C12 0.020 +JEK plan-3 C13 0.020 +JEK plan-3 C15 0.020 +JEK plan-3 H2 0.020 +JEK plan-3 H20 0.020 +JEK plan-3 N14 0.020 +JEK plan-4 C15 0.020 +JEK plan-4 C16 0.020 +JEK plan-4 C17 0.020 +JEK plan-4 C18 0.020 +JEK plan-4 C19 0.020 +JEK plan-4 C20 0.020 +JEK plan-4 C27 0.020 +JEK plan-4 C28 0.020 +JEK plan-4 H14 0.020 +JEK plan-4 H21 0.020 +JEK plan-4 H27 0.020 +JEK plan-4 H5 0.020 +JEK plan-5 C02 0.020 +JEK plan-5 H15 0.020 +JEK plan-5 H16 0.020 +JEK plan-5 N01 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JEK ring-1 C10 YES +JEK ring-1 C06 YES +JEK ring-1 C07 YES +JEK ring-1 C08 YES +JEK ring-1 C09 YES +JEK ring-1 C11 YES +JEK ring-2 C02 YES +JEK ring-2 N03 YES +JEK ring-2 N04 YES +JEK ring-2 C05 YES +JEK ring-2 C29 YES +JEK ring-3 C13 YES +JEK ring-3 C08 YES +JEK ring-3 C09 YES +JEK ring-3 C12 YES +JEK ring-3 N14 YES +JEK ring-4 C17 YES +JEK ring-4 C28 YES +JEK ring-4 C16 YES +JEK ring-4 C18 YES +JEK ring-4 C19 YES +JEK ring-4 C27 YES +JEK ring-5 C22 NO +JEK ring-5 C24 NO +JEK ring-5 C26 NO +JEK ring-5 N21 NO +JEK ring-5 C23 NO +JEK ring-5 C25 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JEK InChI InChI 1.03 InChI=1S/C25H26N6/c26-15-22-24(28-29-25(22)27)21-9-8-20-10-13-31(23(20)14-21)17-19-6-4-18(5-7-19)16-30-11-2-1-3-12-30/h4-10,13-14H,1-3,11-12,16-17H2,(H3,27,28,29) -JEK InChIKey InChI 1.03 OKTJXLZKXVWLTD-UHFFFAOYSA-N -JEK SMILES_CANONICAL CACTVS 3.385 Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCCCC5)cc4)c3c2)c1C#N -JEK SMILES CACTVS 3.385 Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCCCC5)cc4)c3c2)c1C#N -JEK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(ccc1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N)CN5CCCCC5 -JEK SMILES "OpenEye OEToolkits" 2.0.7 c1cc(ccc1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N)CN5CCCCC5 +JEK InChI InChI 1.03 "InChI=1S/C25H26N6/c26-15-22-24(28-29-25(22)27)21-9-8-20-10-13-31(23(20)14-21)17-19-6-4-18(5-7-19)16-30-11-2-1-3-12-30/h4-10,13-14H,1-3,11-12,16-17H2,(H3,27,28,29)" +JEK InChIKey InChI 1.03 OKTJXLZKXVWLTD-UHFFFAOYSA-N +JEK SMILES_CANONICAL CACTVS 3.385 "Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCCCC5)cc4)c3c2)c1C#N" +JEK SMILES CACTVS 3.385 "Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCCCC5)cc4)c3c2)c1C#N" +JEK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N)CN5CCCCC5" +JEK SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N)CN5CCCCC5" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JEK acedrg 243 "dictionary generator" -JEK acedrg_database 11 "data source" -JEK rdkit 2017.03.2 "Chemoinformatics tool" -JEK refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JEK acedrg 326 "dictionary generator" +JEK acedrg_database 12 "data source" +JEK rdkit 2023.03.3 "Chemoinformatics tool" +JEK servalcat 0.4.120 'optimization tool' diff --git a/j/JEQ.cif b/j/JEQ.cif index 4a1416ad6..1b929b278 100644 --- a/j/JEQ.cif +++ b/j/JEQ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,147 +7,211 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JEQ JEQ 5-azanyl-3-[1-[[(3~{R})-1-(phenylmethyl)piperidin-3-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile NON-POLYMER 57 31 . -# +JEQ JEQ "5-azanyl-3-[1-[[(3~{R})-1-(phenylmethyl)piperidin-3-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile" NON-POLYMER 57 31 . + data_comp_JEQ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JEQ C10 C CR16 0 -24.776 -19.767 11.522 -JEQ C13 C CR15 0 -25.329 -23.339 11.109 -JEQ C15 C CH2 0 -23.038 -24.379 11.327 -JEQ C17 C CH2 0 -21.392 -23.758 9.518 -JEQ C20 C CR6 0 -22.248 -22.137 7.134 -JEQ C21 C CR16 0 -23.558 -21.752 7.391 -JEQ C22 C CR16 0 -23.908 -20.408 7.427 -JEQ C24 C CR16 0 -21.646 -19.804 6.963 -JEQ C26 C CH2 0 -20.434 -25.374 8.007 -JEQ C28 C CH2 0 -22.024 -26.142 9.811 -JEQ N01 N NH2 0 -18.328 -16.997 11.932 -JEQ C02 C CR5 0 -19.295 -17.927 12.137 -JEQ N03 N NR5 0 -19.216 -18.880 13.084 -JEQ N04 N NRD5 0 -20.317 -19.672 13.069 -JEQ C05 C CR5 0 -21.101 -19.205 12.088 -JEQ C06 C CR6 0 -22.383 -19.892 11.847 -JEQ C07 C CR16 0 -22.419 -21.280 11.715 -JEQ C08 C CR56 0 -23.636 -21.907 11.483 -JEQ C09 C CR56 0 -24.832 -21.163 11.383 -JEQ C11 C CR16 0 -23.563 -19.152 11.750 -JEQ C12 C CR15 0 -25.886 -22.102 11.147 -JEQ N14 N NT 0 -23.954 -23.235 11.318 -JEQ C16 C CH1 0 -22.515 -24.703 9.939 -JEQ N18 N NT 0 -20.909 -23.991 8.158 -JEQ C19 C CH2 0 -21.860 -23.599 7.104 -JEQ C23 C CR16 0 -22.951 -19.436 7.213 -JEQ C25 C CR16 0 -21.295 -21.149 6.927 -JEQ C27 C CH2 0 -21.474 -26.409 8.422 -JEQ C29 C CR5 0 -20.510 -18.117 11.475 -JEQ C30 C CSP 0 -21.015 -17.340 10.398 -JEQ N31 N NSP 0 -21.394 -16.723 9.507 -JEQ H1 H H 0 -25.564 -19.259 11.459 -JEQ H2 H H 0 -25.783 -24.139 10.971 -JEQ H3 H H 0 -23.506 -25.162 11.682 -JEQ H4 H H 0 -22.281 -24.180 11.915 -JEQ H5 H H 0 -21.700 -22.844 9.595 -JEQ H6 H H 0 -20.649 -23.865 10.132 -JEQ H7 H H 0 -24.219 -22.409 7.539 -JEQ H8 H H 0 -24.803 -20.159 7.598 -JEQ H9 H H 0 -20.989 -19.142 6.816 -JEQ H10 H H 0 -19.636 -25.493 8.551 -JEQ H11 H H 0 -20.182 -25.529 7.080 -JEQ H12 H H 0 -22.758 -26.749 9.993 -JEQ H13 H H 0 -21.331 -26.303 10.471 -JEQ H14 H H 0 -17.600 -17.014 12.415 -JEQ H15 H H 0 -18.438 -16.384 11.319 -JEQ H16 H H 0 -18.558 -19.005 13.657 -JEQ H17 H H 0 -21.623 -21.771 11.776 -JEQ H18 H H 0 -23.533 -18.222 11.841 -JEQ H19 H H 0 -26.797 -21.901 11.038 -JEQ H20 H H 0 -23.268 -24.590 9.313 -JEQ H22 H H 0 -21.454 -23.791 6.231 -JEQ H23 H H 0 -22.670 -24.148 7.175 -JEQ H24 H H 0 -23.189 -18.523 7.237 -JEQ H25 H H 0 -20.399 -21.392 6.756 -JEQ H26 H H 0 -21.070 -27.291 8.402 -JEQ H27 H H 0 -22.203 -26.403 7.782 +JEQ C10 C1 C CR16 0 1.596 3.042 -1.780 +JEQ C13 C2 C CR15 0 -0.582 3.671 1.059 +JEQ C15 C3 C CH2 0 -0.212 1.766 2.647 +JEQ C17 C4 C CH2 0 -1.219 -0.350 1.558 +JEQ C20 C5 C CR6 0 -2.198 -1.607 -1.068 +JEQ C21 C6 C CR16 0 -3.279 -0.936 -1.629 +JEQ C22 C7 C CR16 0 -3.188 -0.393 -2.901 +JEQ C24 C8 C CR16 0 -0.941 -1.158 -3.078 +JEQ C26 C9 C CH2 0 -2.817 -1.789 2.698 +JEQ C28 C10 C CH2 0 -1.850 0.250 3.909 +JEQ N01 N1 N NH2 0 5.471 -2.835 -2.453 +JEQ C02 C11 C CR5 0 4.747 -1.915 -1.785 +JEQ N03 N2 N NH1 0 4.634 -1.903 -0.440 +JEQ N04 N3 N N20 0 3.846 -0.886 -0.022 +JEQ C05 C12 C CR5 0 3.463 -0.193 -1.112 +JEQ C06 C13 C CR6 0 2.565 0.965 -0.920 +JEQ C07 C14 C CR16 0 1.780 1.075 0.213 +JEQ C08 C15 C CR56 0 0.920 2.158 0.367 +JEQ C09 C16 C CR56 0 0.815 3.153 -0.625 +JEQ C11 C17 C CR16 0 2.429 1.961 -1.926 +JEQ C12 C18 C CR15 0 -0.145 4.099 -0.150 +JEQ N14 N4 N NH0 0 0.052 2.493 1.399 +JEQ C16 C19 C CH1 0 -1.422 0.822 2.549 +JEQ N18 N5 N N30 0 -2.432 -1.180 1.405 +JEQ C19 C20 C CH2 0 -2.298 -2.187 0.324 +JEQ C23 C21 C CR16 0 -2.021 -0.505 -3.621 +JEQ C25 C22 C CR16 0 -1.023 -1.707 -1.808 +JEQ C27 C23 C CH2 0 -2.998 -0.740 3.796 +JEQ C29 C24 C CR5 0 3.988 -0.830 -2.235 +JEQ C30 C25 C CSP 0 3.851 -0.499 -3.612 +JEQ N31 N6 N NSP 0 3.741 -0.235 -4.717 +JEQ H1 H1 H H 0 1.536 3.695 -2.454 +JEQ H2 H2 H H 0 -1.216 4.107 1.588 +JEQ H3 H3 H H 0 0.584 1.246 2.895 +JEQ H4 H4 H H 0 -0.372 2.420 3.363 +JEQ H5 H5 H H 0 -0.973 0.020 0.696 +JEQ H6 H6 H H 0 -0.479 -0.902 1.860 +JEQ H7 H7 H H 0 -4.083 -0.855 -1.142 +JEQ H8 H8 H H 0 -3.930 0.056 -3.274 +JEQ H9 H9 H H 0 -0.140 -1.236 -3.573 +JEQ H10 H10 H H 0 -2.135 -2.431 2.977 +JEQ H11 H11 H H 0 -3.656 -2.275 2.589 +JEQ H12 H12 H H 0 -1.092 -0.190 4.324 +JEQ H13 H13 H H 0 -2.119 0.981 4.487 +JEQ H14 H14 H H 0 5.894 -3.459 -2.009 +JEQ H15 H15 H H 0 5.513 -2.806 -3.325 +JEQ H16 H16 H H 0 5.008 -2.475 0.117 +JEQ H17 H17 H H 0 1.837 0.415 0.882 +JEQ H18 H18 H H 0 2.956 1.904 -2.701 +JEQ H19 H19 H H 0 -0.426 4.877 -0.597 +JEQ H20 H20 H H 0 -2.188 1.355 2.215 +JEQ H22 H22 H H 0 -1.511 -2.752 0.501 +JEQ H23 H23 H H 0 -3.073 -2.791 0.350 +JEQ H24 H24 H H 0 -1.963 -0.134 -4.488 +JEQ H25 H25 H H 0 -0.275 -2.152 -1.442 +JEQ H26 H26 H H 0 -3.103 -1.194 4.646 +JEQ H27 H27 H H 0 -3.818 -0.251 3.628 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JEQ C10 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +JEQ C13 C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>} +JEQ C15 C(N[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(H)2 +JEQ C17 C[6](C[6]C[6]CH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +JEQ C20 C[6a](C[6a]C[6a]H)2(CN[6]HH){1|C<3>,2|H<1>} +JEQ C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +JEQ C22 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +JEQ C24 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +JEQ C26 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +JEQ C28 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|N<3>,4|H<1>} +JEQ N01 N(C[5a]C[5a]N[5a])(H)2 +JEQ C02 C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NHH){1|C<3>} +JEQ N03 N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H){1|C<2>,1|C<3>} +JEQ N04 N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|C<2>,1|N<3>,2|C<3>} +JEQ C05 C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,2|C<3>,3|H<1>} +JEQ C06 C[6a](C[5a]C[5a]N[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H){1|C<2>,1|H<1>,2|C<3>,2|N<3>} +JEQ C07 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[5a]C[6a])(H){1|C<4>,1|H<1>,1|N<2>,4|C<3>} +JEQ C08 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>} +JEQ C09 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>} +JEQ C11 C[6a](C[6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +JEQ C12 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>} +JEQ N14 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6]HH){2|C<3>,2|H<1>} +JEQ C16 C[6](C[6]C[6]HH)(C[6]N[6]HH)(CN[5a]HH)(H){2|C<4>,2|H<1>} +JEQ N18 N[6](C[6]C[6]HH)2(CC[6a]HH){2|C<4>,3|H<1>} +JEQ C19 C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +JEQ C23 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +JEQ C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +JEQ C27 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|H<1>,3|C<4>} +JEQ C29 C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(CN){1|H<1>,2|C<3>} +JEQ C30 C(C[5a]C[5a]2)(N) +JEQ N31 N(CC[5a]) +JEQ H1 H(C[6a]C[5a,6a]C[6a]) +JEQ H2 H(C[5a]C[5a]N[5a]) +JEQ H3 H(CN[5a]C[6]H) +JEQ H4 H(CN[5a]C[6]H) +JEQ H5 H(C[6]C[6]N[6]H) +JEQ H6 H(C[6]C[6]N[6]H) +JEQ H7 H(C[6a]C[6a]2) +JEQ H8 H(C[6a]C[6a]2) +JEQ H9 H(C[6a]C[6a]2) +JEQ H10 H(C[6]C[6]N[6]H) +JEQ H11 H(C[6]C[6]N[6]H) +JEQ H12 H(C[6]C[6]2H) +JEQ H13 H(C[6]C[6]2H) +JEQ H14 H(NC[5a]H) +JEQ H15 H(NC[5a]H) +JEQ H16 H(N[5a]C[5a]N[5a]) +JEQ H17 H(C[6a]C[5a,6a]C[6a]) +JEQ H18 H(C[6a]C[6a]2) +JEQ H19 H(C[5a]C[5a,6a]C[5a]) +JEQ H20 H(C[6]C[6]2C) +JEQ H22 H(CC[6a]N[6]H) +JEQ H23 H(CC[6a]N[6]H) +JEQ H24 H(C[6a]C[6a]2) +JEQ H25 H(C[6a]C[6a]2) +JEQ H26 H(C[6]C[6]2H) +JEQ H27 H(C[6]C[6]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JEQ C24 C25 DOUBLE y 1.386 0.0100 1.386 0.0100 -JEQ C24 C23 SINGLE y 1.374 0.0127 1.374 0.0127 -JEQ C20 C25 SINGLE y 1.385 0.0100 1.385 0.0100 -JEQ C22 C23 DOUBLE y 1.376 0.0124 1.376 0.0124 -JEQ C20 C19 SINGLE n 1.509 0.0100 1.509 0.0100 -JEQ C20 C21 DOUBLE y 1.385 0.0100 1.385 0.0100 -JEQ C21 C22 SINGLE y 1.386 0.0100 1.386 0.0100 -JEQ N18 C19 SINGLE n 1.465 0.0100 1.465 0.0100 -JEQ C26 N18 SINGLE n 1.463 0.0100 1.463 0.0100 -JEQ C17 N18 SINGLE n 1.455 0.0100 1.455 0.0100 -JEQ C26 C27 SINGLE n 1.514 0.0162 1.514 0.0162 -JEQ C28 C27 SINGLE n 1.517 0.0103 1.517 0.0103 -JEQ C17 C16 SINGLE n 1.525 0.0100 1.525 0.0100 -JEQ C28 C16 SINGLE n 1.526 0.0112 1.526 0.0112 -JEQ C15 C16 SINGLE n 1.517 0.0106 1.517 0.0106 -JEQ C13 C12 DOUBLE y 1.356 0.0149 1.356 0.0149 -JEQ C09 C12 SINGLE y 1.431 0.0170 1.431 0.0170 -JEQ C13 N14 SINGLE y 1.393 0.0183 1.393 0.0183 -JEQ C15 N14 SINGLE n 1.464 0.0100 1.464 0.0100 -JEQ C08 N14 SINGLE y 1.375 0.0116 1.375 0.0116 -JEQ C10 C09 DOUBLE y 1.401 0.0100 1.401 0.0100 -JEQ C08 C09 SINGLE y 1.412 0.0100 1.412 0.0100 -JEQ C10 C11 SINGLE y 1.373 0.0102 1.373 0.0102 -JEQ C07 C08 DOUBLE y 1.387 0.0100 1.387 0.0100 -JEQ C06 C11 DOUBLE y 1.391 0.0100 1.391 0.0100 -JEQ C06 C07 SINGLE y 1.391 0.0100 1.391 0.0100 -JEQ C05 C06 SINGLE n 1.473 0.0100 1.473 0.0100 -JEQ N04 C05 DOUBLE y 1.340 0.0100 1.340 0.0100 -JEQ C05 C29 SINGLE y 1.399 0.0200 1.399 0.0200 -JEQ N03 N04 SINGLE y 1.352 0.0100 1.352 0.0100 -JEQ C29 C30 SINGLE n 1.420 0.0100 1.420 0.0100 -JEQ C02 C29 DOUBLE y 1.408 0.0200 1.408 0.0200 -JEQ C30 N31 TRIPLE n 1.149 0.0200 1.149 0.0200 -JEQ C02 N03 SINGLE y 1.342 0.0116 1.342 0.0116 -JEQ N01 C02 SINGLE n 1.357 0.0178 1.357 0.0178 -JEQ C10 H1 SINGLE n 1.082 0.0130 0.940 0.0143 -JEQ C13 H2 SINGLE n 1.082 0.0130 0.930 0.0100 -JEQ C15 H3 SINGLE n 1.089 0.0100 0.979 0.0150 -JEQ C15 H4 SINGLE n 1.089 0.0100 0.979 0.0150 -JEQ C17 H5 SINGLE n 1.089 0.0100 0.970 0.0100 -JEQ C17 H6 SINGLE n 1.089 0.0100 0.970 0.0100 -JEQ C21 H7 SINGLE n 1.082 0.0130 0.944 0.0174 -JEQ C22 H8 SINGLE n 1.082 0.0130 0.944 0.0175 -JEQ C24 H9 SINGLE n 1.082 0.0130 0.944 0.0175 -JEQ C26 H10 SINGLE n 1.089 0.0100 0.973 0.0129 -JEQ C26 H11 SINGLE n 1.089 0.0100 0.973 0.0129 -JEQ C28 H12 SINGLE n 1.089 0.0100 0.970 0.0100 -JEQ C28 H13 SINGLE n 1.089 0.0100 0.970 0.0100 -JEQ N01 H14 SINGLE n 1.016 0.0100 0.874 0.0200 -JEQ N01 H15 SINGLE n 1.016 0.0100 0.874 0.0200 -JEQ N03 H16 SINGLE n 1.016 0.0100 0.881 0.0200 -JEQ C07 H17 SINGLE n 1.082 0.0130 0.937 0.0100 -JEQ C11 H18 SINGLE n 1.082 0.0130 0.935 0.0100 -JEQ C12 H19 SINGLE n 1.082 0.0130 0.939 0.0147 -JEQ C16 H20 SINGLE n 1.089 0.0100 0.988 0.0159 -JEQ C19 H22 SINGLE n 1.089 0.0100 0.982 0.0103 -JEQ C19 H23 SINGLE n 1.089 0.0100 0.982 0.0103 -JEQ C23 H24 SINGLE n 1.082 0.0130 0.944 0.0161 -JEQ C25 H25 SINGLE n 1.082 0.0130 0.944 0.0174 -JEQ C27 H26 SINGLE n 1.089 0.0100 0.970 0.0100 -JEQ C27 H27 SINGLE n 1.089 0.0100 0.970 0.0100 +JEQ C24 C25 DOUBLE y 1.386 0.0131 1.386 0.0131 +JEQ C24 C23 SINGLE y 1.375 0.0155 1.375 0.0155 +JEQ C20 C25 SINGLE y 1.390 0.0115 1.390 0.0115 +JEQ C22 C23 DOUBLE y 1.376 0.0151 1.376 0.0151 +JEQ C20 C19 SINGLE n 1.506 0.0100 1.506 0.0100 +JEQ C20 C21 DOUBLE y 1.390 0.0115 1.390 0.0115 +JEQ C21 C22 SINGLE y 1.386 0.0131 1.386 0.0131 +JEQ N18 C19 SINGLE n 1.467 0.0100 1.467 0.0100 +JEQ C26 N18 SINGLE n 1.464 0.0100 1.464 0.0100 +JEQ C17 N18 SINGLE n 1.463 0.0100 1.463 0.0100 +JEQ C26 C27 SINGLE n 1.519 0.0124 1.519 0.0124 +JEQ C28 C27 SINGLE n 1.512 0.0106 1.512 0.0106 +JEQ C17 C16 SINGLE n 1.520 0.0200 1.520 0.0200 +JEQ C28 C16 SINGLE n 1.526 0.0109 1.526 0.0109 +JEQ C15 C16 SINGLE n 1.528 0.0110 1.528 0.0110 +JEQ C13 C12 DOUBLE y 1.355 0.0117 1.355 0.0117 +JEQ C09 C12 SINGLE y 1.430 0.0125 1.430 0.0125 +JEQ C13 N14 SINGLE y 1.377 0.0176 1.377 0.0176 +JEQ C15 N14 SINGLE n 1.463 0.0100 1.463 0.0100 +JEQ C08 N14 SINGLE y 1.385 0.0106 1.385 0.0106 +JEQ C10 C09 DOUBLE y 1.400 0.0136 1.400 0.0136 +JEQ C08 C09 SINGLE y 1.410 0.0100 1.410 0.0100 +JEQ C10 C11 SINGLE y 1.371 0.0121 1.371 0.0121 +JEQ C07 C08 DOUBLE y 1.391 0.0100 1.391 0.0100 +JEQ C06 C11 DOUBLE y 1.414 0.0178 1.414 0.0178 +JEQ C06 C07 SINGLE y 1.372 0.0170 1.372 0.0170 +JEQ C05 C06 SINGLE n 1.469 0.0100 1.469 0.0100 +JEQ N04 C05 DOUBLE y 1.337 0.0141 1.337 0.0141 +JEQ C05 C29 SINGLE y 1.384 0.0166 1.384 0.0166 +JEQ N03 N04 SINGLE y 1.349 0.0148 1.349 0.0148 +JEQ C29 C30 SINGLE n 1.422 0.0102 1.422 0.0102 +JEQ C02 C29 DOUBLE y 1.408 0.0200 1.408 0.0200 +JEQ C30 N31 TRIPLE n 1.142 0.0107 1.142 0.0107 +JEQ C02 N03 SINGLE y 1.352 0.0100 1.352 0.0100 +JEQ N01 C02 SINGLE n 1.346 0.0200 1.346 0.0200 +JEQ C10 H1 SINGLE n 1.085 0.0150 0.940 0.0139 +JEQ C13 H2 SINGLE n 1.085 0.0150 0.934 0.0100 +JEQ C15 H3 SINGLE n 1.092 0.0100 0.982 0.0100 +JEQ C15 H4 SINGLE n 1.092 0.0100 0.982 0.0100 +JEQ C17 H5 SINGLE n 1.092 0.0100 0.970 0.0100 +JEQ C17 H6 SINGLE n 1.092 0.0100 0.970 0.0100 +JEQ C21 H7 SINGLE n 1.085 0.0150 0.944 0.0143 +JEQ C22 H8 SINGLE n 1.085 0.0150 0.944 0.0180 +JEQ C24 H9 SINGLE n 1.085 0.0150 0.944 0.0180 +JEQ C26 H10 SINGLE n 1.092 0.0100 0.973 0.0187 +JEQ C26 H11 SINGLE n 1.092 0.0100 0.973 0.0187 +JEQ C28 H12 SINGLE n 1.092 0.0100 0.970 0.0100 +JEQ C28 H13 SINGLE n 1.092 0.0100 0.970 0.0100 +JEQ N01 H14 SINGLE n 1.013 0.0120 0.874 0.0200 +JEQ N01 H15 SINGLE n 1.013 0.0120 0.874 0.0200 +JEQ N03 H16 SINGLE n 1.013 0.0120 0.881 0.0200 +JEQ C07 H17 SINGLE n 1.085 0.0150 0.942 0.0103 +JEQ C11 H18 SINGLE n 1.085 0.0150 0.940 0.0101 +JEQ C12 H19 SINGLE n 1.085 0.0150 0.941 0.0100 +JEQ C16 H20 SINGLE n 1.092 0.0100 0.991 0.0139 +JEQ C19 H22 SINGLE n 1.092 0.0100 0.982 0.0141 +JEQ C19 H23 SINGLE n 1.092 0.0100 0.982 0.0141 +JEQ C23 H24 SINGLE n 1.085 0.0150 0.944 0.0170 +JEQ C25 H25 SINGLE n 1.085 0.0150 0.944 0.0143 +JEQ C27 H26 SINGLE n 1.092 0.0100 0.970 0.0100 +JEQ C27 H27 SINGLE n 1.092 0.0100 0.970 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -156,113 +219,114 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JEQ C09 C10 C11 119.206 1.50 -JEQ C09 C10 H1 120.035 1.50 -JEQ C11 C10 H1 120.759 1.50 -JEQ C12 C13 N14 109.638 1.50 -JEQ C12 C13 H2 125.842 1.50 -JEQ N14 C13 H2 124.520 1.74 -JEQ C16 C15 N14 112.573 1.57 -JEQ C16 C15 H3 108.636 1.50 -JEQ C16 C15 H4 108.636 1.50 -JEQ N14 C15 H3 108.790 1.50 -JEQ N14 C15 H4 108.790 1.50 -JEQ H3 C15 H4 107.909 1.50 -JEQ N18 C17 C16 112.201 1.50 -JEQ N18 C17 H5 109.162 1.50 -JEQ N18 C17 H6 109.162 1.50 -JEQ C16 C17 H5 109.290 1.50 -JEQ C16 C17 H6 109.290 1.50 -JEQ H5 C17 H6 107.931 1.50 -JEQ C25 C20 C19 120.718 1.50 -JEQ C25 C20 C21 118.565 1.50 -JEQ C19 C20 C21 120.718 1.50 -JEQ C20 C21 C22 120.633 1.50 -JEQ C20 C21 H7 119.681 1.50 -JEQ C22 C21 H7 119.686 1.50 -JEQ C23 C22 C21 120.151 1.50 -JEQ C23 C22 H8 119.970 1.50 -JEQ C21 C22 H8 119.879 1.50 -JEQ C25 C24 C23 120.151 1.50 -JEQ C25 C24 H9 119.879 1.50 -JEQ C23 C24 H9 119.970 1.50 -JEQ N18 C26 C27 111.143 1.50 -JEQ N18 C26 H10 109.373 1.50 -JEQ N18 C26 H11 109.373 1.50 -JEQ C27 C26 H10 109.566 1.50 -JEQ C27 C26 H11 109.566 1.50 -JEQ H10 C26 H11 108.159 1.50 -JEQ C27 C28 C16 112.072 1.50 -JEQ C27 C28 H12 109.433 1.50 -JEQ C27 C28 H13 109.433 1.50 -JEQ C16 C28 H12 109.162 1.50 -JEQ C16 C28 H13 109.162 1.50 -JEQ H12 C28 H13 107.919 1.50 -JEQ C02 N01 H14 119.832 1.50 -JEQ C02 N01 H15 119.832 1.50 -JEQ H14 N01 H15 120.336 1.50 -JEQ C29 C02 N03 106.281 2.30 -JEQ C29 C02 N01 130.132 1.60 -JEQ N03 C02 N01 123.588 1.50 -JEQ N04 N03 C02 108.785 1.50 -JEQ N04 N03 H16 123.091 3.00 -JEQ C02 N03 H16 128.125 3.00 -JEQ C05 N04 N03 104.362 1.50 -JEQ C06 C05 N04 117.233 1.50 -JEQ C06 C05 C29 131.090 2.53 -JEQ N04 C05 C29 111.677 3.00 -JEQ C11 C06 C07 119.675 1.64 -JEQ C11 C06 C05 120.189 1.50 -JEQ C07 C06 C05 120.136 1.61 -JEQ C08 C07 C06 119.509 1.58 -JEQ C08 C07 H17 121.094 1.50 -JEQ C06 C07 H17 119.396 1.50 -JEQ N14 C08 C09 107.613 1.50 -JEQ N14 C08 C07 130.524 1.50 -JEQ C09 C08 C07 121.863 1.50 -JEQ C12 C09 C10 133.763 1.50 -JEQ C12 C09 C08 107.005 1.50 -JEQ C10 C09 C08 119.232 1.50 -JEQ C10 C11 C06 120.515 1.50 -JEQ C10 C11 H18 119.560 1.50 -JEQ C06 C11 H18 119.925 1.50 -JEQ C13 C12 C09 107.637 1.50 -JEQ C13 C12 H19 126.135 1.50 -JEQ C09 C12 H19 126.229 1.50 -JEQ C13 N14 C15 122.120 2.31 -JEQ C13 N14 C08 108.355 1.50 -JEQ C15 N14 C08 124.975 2.43 -JEQ C17 C16 C28 109.880 1.50 -JEQ C17 C16 C15 111.163 2.25 -JEQ C17 C16 H20 107.832 1.50 -JEQ C28 C16 C15 111.634 1.50 -JEQ C28 C16 H20 107.583 1.50 -JEQ C15 C16 H20 107.349 1.50 -JEQ C19 N18 C26 110.624 1.50 -JEQ C19 N18 C17 111.009 1.50 -JEQ C26 N18 C17 109.128 1.50 -JEQ C20 C19 N18 113.287 1.50 -JEQ C20 C19 H22 109.108 1.50 -JEQ C20 C19 H23 109.108 1.50 -JEQ N18 C19 H22 108.958 1.50 -JEQ N18 C19 H23 108.958 1.50 -JEQ H22 C19 H23 107.841 1.50 -JEQ C24 C23 C22 119.868 1.50 -JEQ C24 C23 H24 120.066 1.50 -JEQ C22 C23 H24 120.066 1.50 -JEQ C24 C25 C20 120.633 1.50 -JEQ C24 C25 H25 119.686 1.50 -JEQ C20 C25 H25 119.681 1.50 -JEQ C26 C27 C28 111.801 1.55 -JEQ C26 C27 H26 109.380 1.50 -JEQ C26 C27 H27 109.380 1.50 -JEQ C28 C27 H26 109.500 1.50 -JEQ C28 C27 H27 109.500 1.50 -JEQ H26 C27 H27 108.022 1.50 -JEQ C05 C29 C30 125.904 2.48 -JEQ C05 C29 C02 108.896 3.00 -JEQ C30 C29 C02 125.200 2.00 -JEQ C29 C30 N31 178.257 1.50 +JEQ C09 C10 C11 118.911 1.50 +JEQ C09 C10 H1 120.252 1.50 +JEQ C11 C10 H1 120.837 1.50 +JEQ C12 C13 N14 109.626 1.50 +JEQ C12 C13 H2 125.481 1.83 +JEQ N14 C13 H2 124.893 1.50 +JEQ C16 C15 N14 112.496 2.47 +JEQ C16 C15 H3 109.060 1.50 +JEQ C16 C15 H4 109.060 1.50 +JEQ N14 C15 H3 109.207 1.50 +JEQ N14 C15 H4 109.207 1.50 +JEQ H3 C15 H4 107.848 1.50 +JEQ N18 C17 C16 112.251 1.50 +JEQ N18 C17 H5 109.189 1.50 +JEQ N18 C17 H6 109.189 1.50 +JEQ C16 C17 H5 109.285 1.50 +JEQ C16 C17 H6 109.285 1.50 +JEQ H5 C17 H6 107.940 1.50 +JEQ C25 C20 C19 120.658 1.61 +JEQ C25 C20 C21 118.684 1.50 +JEQ C19 C20 C21 120.658 1.61 +JEQ C20 C21 C22 120.498 1.50 +JEQ C20 C21 H7 119.746 1.50 +JEQ C22 C21 H7 119.756 1.50 +JEQ C23 C22 C21 120.209 1.50 +JEQ C23 C22 H8 119.950 1.50 +JEQ C21 C22 H8 119.840 1.50 +JEQ C25 C24 C23 120.209 1.50 +JEQ C25 C24 H9 119.840 1.50 +JEQ C23 C24 H9 119.950 1.50 +JEQ N18 C26 C27 111.174 1.50 +JEQ N18 C26 H10 109.362 1.50 +JEQ N18 C26 H11 109.362 1.50 +JEQ C27 C26 H10 109.570 1.50 +JEQ C27 C26 H11 109.570 1.50 +JEQ H10 C26 H11 108.220 1.50 +JEQ C27 C28 C16 112.157 1.50 +JEQ C27 C28 H12 109.443 1.50 +JEQ C27 C28 H13 109.443 1.50 +JEQ C16 C28 H12 109.154 1.50 +JEQ C16 C28 H13 109.154 1.50 +JEQ H12 C28 H13 107.916 1.50 +JEQ C02 N01 H14 119.669 1.50 +JEQ C02 N01 H15 119.669 1.50 +JEQ H14 N01 H15 120.661 3.00 +JEQ C29 C02 N03 105.482 1.50 +JEQ C29 C02 N01 131.349 1.50 +JEQ N03 C02 N01 123.169 1.50 +JEQ N04 N03 C02 109.898 1.50 +JEQ N04 N03 H16 123.829 3.00 +JEQ C02 N03 H16 126.273 1.50 +JEQ C05 N04 N03 104.750 1.50 +JEQ C06 C05 N04 118.509 1.90 +JEQ C06 C05 C29 130.968 3.00 +JEQ N04 C05 C29 110.522 3.00 +JEQ C11 C06 C07 119.107 1.50 +JEQ C11 C06 C05 120.248 1.59 +JEQ C07 C06 C05 120.645 1.50 +JEQ C08 C07 C06 119.501 2.56 +JEQ C08 C07 H17 120.900 1.50 +JEQ C06 C07 H17 119.599 1.50 +JEQ N14 C08 C09 107.894 1.50 +JEQ N14 C08 C07 130.373 2.15 +JEQ C09 C08 C07 121.734 1.50 +JEQ C12 C09 C10 134.462 2.47 +JEQ C12 C09 C08 106.549 1.50 +JEQ C10 C09 C08 118.989 1.50 +JEQ C10 C11 C06 121.757 1.50 +JEQ C10 C11 H18 118.969 1.50 +JEQ C06 C11 H18 119.274 1.50 +JEQ C13 C12 C09 107.717 1.50 +JEQ C13 C12 H19 126.082 1.50 +JEQ C09 C12 H19 126.201 1.50 +JEQ C13 N14 C15 125.385 3.00 +JEQ C13 N14 C08 108.214 1.50 +JEQ C15 N14 C08 126.401 3.00 +JEQ C17 C16 C28 109.551 1.83 +JEQ C17 C16 C15 111.156 3.00 +JEQ C17 C16 H20 107.517 1.50 +JEQ C28 C16 C15 110.967 1.84 +JEQ C28 C16 H20 107.539 2.72 +JEQ C15 C16 H20 108.101 1.50 +JEQ C19 N18 C26 110.531 1.50 +JEQ C19 N18 C17 110.540 1.50 +JEQ C26 N18 C17 109.264 1.69 +JEQ C20 C19 N18 113.381 1.82 +JEQ C20 C19 H22 109.210 1.50 +JEQ C20 C19 H23 109.210 1.50 +JEQ N18 C19 H22 108.907 1.50 +JEQ N18 C19 H23 108.907 1.50 +JEQ H22 C19 H23 107.874 3.00 +JEQ C24 C23 C22 119.902 1.50 +JEQ C24 C23 H24 120.049 1.50 +JEQ C22 C23 H24 120.049 1.50 +JEQ C24 C25 C20 120.498 1.50 +JEQ C24 C25 H25 119.756 1.50 +JEQ C20 C25 H25 119.746 1.50 +JEQ C26 C27 C28 111.768 3.00 +JEQ C26 C27 H26 109.342 1.50 +JEQ C26 C27 H27 109.342 1.50 +JEQ C28 C27 H26 109.441 1.50 +JEQ C28 C27 H27 109.441 1.50 +JEQ H26 C27 H27 107.996 1.76 +JEQ C05 C29 C30 124.876 3.00 +JEQ C05 C29 C02 109.347 3.00 +JEQ C30 C29 C02 125.777 3.00 +JEQ C29 C30 N31 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -273,40 +337,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JEQ const_15 C12 C09 C10 C11 180.000 10.0 2 -JEQ const_73 C09 C10 C11 C06 0.000 10.0 2 -JEQ sp2_sp2_5 C29 C02 N01 H14 180.000 5.0 2 -JEQ const_79 N01 C02 N03 N04 180.000 10.0 2 -JEQ const_sp2_sp2_4 N01 C02 C29 C30 0.000 5.0 2 -JEQ const_11 C02 N03 N04 C05 0.000 10.0 2 -JEQ const_10 C06 C05 N04 N03 180.000 10.0 2 -JEQ sp2_sp2_3 N04 C05 C06 C11 0.000 5.0 2 -JEQ const_sp2_sp2_8 C06 C05 C29 C30 0.000 5.0 2 -JEQ const_25 C11 C06 C07 C08 0.000 10.0 2 -JEQ const_29 C07 C06 C11 C10 0.000 10.0 2 -JEQ const_22 C06 C07 C08 N14 180.000 10.0 2 -JEQ const_17 N14 C08 C09 C12 0.000 10.0 2 -JEQ const_42 C09 C08 N14 C15 180.000 10.0 2 -JEQ const_39 C10 C09 C12 C13 180.000 10.0 2 -JEQ const_33 C09 C12 C13 N14 0.000 10.0 2 -JEQ const_70 C12 C13 N14 C15 180.000 10.0 2 -JEQ sp3_sp3_40 C20 C19 N18 C26 180.000 10.0 3 -JEQ other_tor_1 N31 C30 C29 C05 90.000 10.0 1 -JEQ sp2_sp3_8 C13 N14 C15 C16 -90.000 10.0 6 -JEQ sp3_sp3_55 N14 C15 C16 C17 180.000 10.0 3 -JEQ sp3_sp3_49 C15 C16 C17 N18 60.000 10.0 3 -JEQ sp3_sp3_2 C16 C17 N18 C19 180.000 10.0 3 -JEQ sp2_sp3_2 C25 C20 C19 N18 -90.000 10.0 6 -JEQ const_47 C19 C20 C25 C24 180.000 10.0 2 -JEQ const_67 C19 C20 C21 C22 180.000 10.0 2 -JEQ const_61 C20 C21 C22 C23 0.000 10.0 2 -JEQ const_57 C21 C22 C23 C24 0.000 10.0 2 -JEQ const_53 C22 C23 C24 C25 0.000 10.0 2 -JEQ const_49 C23 C24 C25 C20 0.000 10.0 2 -JEQ sp3_sp3_8 C27 C26 N18 C19 60.000 10.0 3 -JEQ sp3_sp3_13 N18 C26 C27 C28 60.000 10.0 3 -JEQ sp3_sp3_34 C15 C16 C28 C27 -60.000 10.0 3 -JEQ sp3_sp3_22 C26 C27 C28 C16 -60.000 10.0 3 +JEQ const_0 C12 C09 C10 C11 180.000 0.0 1 +JEQ const_1 C09 C10 C11 C06 0.000 0.0 1 +JEQ sp2_sp2_1 C29 C02 N01 H14 180.000 5.0 2 +JEQ const_2 N01 C02 N03 N04 180.000 0.0 1 +JEQ const_3 N01 C02 C29 C30 0.000 0.0 1 +JEQ const_4 C02 N03 N04 C05 0.000 0.0 1 +JEQ const_5 C06 C05 N04 N03 180.000 0.0 1 +JEQ sp2_sp2_2 N04 C05 C06 C11 0.000 5.0 2 +JEQ const_6 C06 C05 C29 C30 0.000 0.0 1 +JEQ const_7 C11 C06 C07 C08 0.000 0.0 1 +JEQ const_8 C07 C06 C11 C10 0.000 0.0 1 +JEQ const_9 C06 C07 C08 N14 180.000 0.0 1 +JEQ const_10 N14 C08 C09 C12 0.000 0.0 1 +JEQ const_11 C09 C08 N14 C15 180.000 0.0 1 +JEQ const_12 C10 C09 C12 C13 180.000 0.0 1 +JEQ const_13 C09 C12 C13 N14 0.000 0.0 1 +JEQ const_14 C12 C13 N14 C15 180.000 0.0 1 +JEQ sp3_sp3_1 C20 C19 N18 C26 180.000 10.0 3 +JEQ sp2_sp3_1 C13 N14 C15 C16 -90.000 20.0 6 +JEQ sp3_sp3_2 N14 C15 C16 C17 180.000 10.0 3 +JEQ sp3_sp3_3 C15 C16 C17 N18 60.000 10.0 3 +JEQ sp3_sp3_4 C16 C17 N18 C19 180.000 10.0 3 +JEQ sp2_sp3_2 C25 C20 C19 N18 -90.000 20.0 6 +JEQ const_15 C19 C20 C25 C24 180.000 0.0 1 +JEQ const_16 C19 C20 C21 C22 180.000 0.0 1 +JEQ const_17 C20 C21 C22 C23 0.000 0.0 1 +JEQ const_18 C21 C22 C23 C24 0.000 0.0 1 +JEQ const_19 C22 C23 C24 C25 0.000 0.0 1 +JEQ const_20 C23 C24 C25 C20 0.000 0.0 1 +JEQ sp3_sp3_5 C27 C26 N18 C19 60.000 10.0 3 +JEQ sp3_sp3_6 N18 C26 C27 C28 60.000 10.0 3 +JEQ sp3_sp3_7 C15 C16 C28 C27 -60.000 10.0 3 +JEQ sp3_sp3_8 C26 C27 C28 C16 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -315,72 +379,115 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -JEQ chir_1 C16 C15 C17 C28 negative -JEQ chir_2 N18 C19 C17 C26 negative +JEQ chir_1 C16 C15 C17 C28 negative +JEQ chir_2 N18 C19 C17 C26 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JEQ plan-1 C05 0.020 -JEQ plan-1 C06 0.020 -JEQ plan-1 C07 0.020 -JEQ plan-1 C08 0.020 -JEQ plan-1 C09 0.020 -JEQ plan-1 C10 0.020 -JEQ plan-1 C11 0.020 -JEQ plan-1 C12 0.020 -JEQ plan-1 C13 0.020 -JEQ plan-1 C15 0.020 -JEQ plan-1 H1 0.020 -JEQ plan-1 H17 0.020 -JEQ plan-1 H18 0.020 -JEQ plan-1 H19 0.020 -JEQ plan-1 H2 0.020 -JEQ plan-1 N14 0.020 -JEQ plan-2 C02 0.020 -JEQ plan-2 C05 0.020 -JEQ plan-2 C06 0.020 -JEQ plan-2 C29 0.020 -JEQ plan-2 C30 0.020 -JEQ plan-2 H16 0.020 -JEQ plan-2 N01 0.020 -JEQ plan-2 N03 0.020 -JEQ plan-2 N04 0.020 -JEQ plan-3 C19 0.020 -JEQ plan-3 C20 0.020 -JEQ plan-3 C21 0.020 -JEQ plan-3 C22 0.020 -JEQ plan-3 C23 0.020 -JEQ plan-3 C24 0.020 -JEQ plan-3 C25 0.020 -JEQ plan-3 H24 0.020 -JEQ plan-3 H25 0.020 -JEQ plan-3 H7 0.020 -JEQ plan-3 H8 0.020 -JEQ plan-3 H9 0.020 -JEQ plan-4 C02 0.020 -JEQ plan-4 H14 0.020 -JEQ plan-4 H15 0.020 -JEQ plan-4 N01 0.020 +JEQ plan-1 C05 0.020 +JEQ plan-1 C06 0.020 +JEQ plan-1 C07 0.020 +JEQ plan-1 C08 0.020 +JEQ plan-1 C09 0.020 +JEQ plan-1 C10 0.020 +JEQ plan-1 C11 0.020 +JEQ plan-1 C12 0.020 +JEQ plan-1 H1 0.020 +JEQ plan-1 H17 0.020 +JEQ plan-1 H18 0.020 +JEQ plan-1 N14 0.020 +JEQ plan-2 C02 0.020 +JEQ plan-2 C05 0.020 +JEQ plan-2 C06 0.020 +JEQ plan-2 C29 0.020 +JEQ plan-2 C30 0.020 +JEQ plan-2 H16 0.020 +JEQ plan-2 N01 0.020 +JEQ plan-2 N03 0.020 +JEQ plan-2 N04 0.020 +JEQ plan-3 C07 0.020 +JEQ plan-3 C08 0.020 +JEQ plan-3 C09 0.020 +JEQ plan-3 C10 0.020 +JEQ plan-3 C12 0.020 +JEQ plan-3 C13 0.020 +JEQ plan-3 C15 0.020 +JEQ plan-3 H19 0.020 +JEQ plan-3 H2 0.020 +JEQ plan-3 N14 0.020 +JEQ plan-4 C19 0.020 +JEQ plan-4 C20 0.020 +JEQ plan-4 C21 0.020 +JEQ plan-4 C22 0.020 +JEQ plan-4 C23 0.020 +JEQ plan-4 C24 0.020 +JEQ plan-4 C25 0.020 +JEQ plan-4 H24 0.020 +JEQ plan-4 H25 0.020 +JEQ plan-4 H7 0.020 +JEQ plan-4 H8 0.020 +JEQ plan-4 H9 0.020 +JEQ plan-5 C02 0.020 +JEQ plan-5 H14 0.020 +JEQ plan-5 H15 0.020 +JEQ plan-5 N01 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JEQ ring-1 C10 YES +JEQ ring-1 C06 YES +JEQ ring-1 C07 YES +JEQ ring-1 C08 YES +JEQ ring-1 C09 YES +JEQ ring-1 C11 YES +JEQ ring-2 C02 YES +JEQ ring-2 N03 YES +JEQ ring-2 N04 YES +JEQ ring-2 C05 YES +JEQ ring-2 C29 YES +JEQ ring-3 C13 YES +JEQ ring-3 C08 YES +JEQ ring-3 C09 YES +JEQ ring-3 C12 YES +JEQ ring-3 N14 YES +JEQ ring-4 C17 NO +JEQ ring-4 C26 NO +JEQ ring-4 C28 NO +JEQ ring-4 C16 NO +JEQ ring-4 N18 NO +JEQ ring-4 C27 NO +JEQ ring-5 C20 YES +JEQ ring-5 C21 YES +JEQ ring-5 C22 YES +JEQ ring-5 C24 YES +JEQ ring-5 C23 YES +JEQ ring-5 C25 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JEQ InChI InChI 1.03 InChI=1S/C25H26N6/c26-14-22-24(28-29-25(22)27)21-9-8-20-10-12-31(23(20)13-21)17-19-7-4-11-30(16-19)15-18-5-2-1-3-6-18/h1-3,5-6,8-10,12-13,19H,4,7,11,15-17H2,(H3,27,28,29)/t19-/m1/s1 -JEQ InChIKey InChI 1.03 RLAAKYCZJLWQDL-LJQANCHMSA-N -JEQ SMILES_CANONICAL CACTVS 3.385 Nc1[nH]nc(c2ccc3ccn(C[C@@H]4CCCN(C4)Cc5ccccc5)c3c2)c1C#N -JEQ SMILES CACTVS 3.385 Nc1[nH]nc(c2ccc3ccn(C[CH]4CCCN(C4)Cc5ccccc5)c3c2)c1C#N -JEQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1ccc(cc1)CN2CCC[C@H](C2)Cn3ccc4c3cc(cc4)c5c(c([nH]n5)N)C#N -JEQ SMILES "OpenEye OEToolkits" 2.0.7 c1ccc(cc1)CN2CCCC(C2)Cn3ccc4c3cc(cc4)c5c(c([nH]n5)N)C#N +JEQ InChI InChI 1.03 "InChI=1S/C25H26N6/c26-14-22-24(28-29-25(22)27)21-9-8-20-10-12-31(23(20)13-21)17-19-7-4-11-30(16-19)15-18-5-2-1-3-6-18/h1-3,5-6,8-10,12-13,19H,4,7,11,15-17H2,(H3,27,28,29)/t19-/m1/s1" +JEQ InChIKey InChI 1.03 RLAAKYCZJLWQDL-LJQANCHMSA-N +JEQ SMILES_CANONICAL CACTVS 3.385 "Nc1[nH]nc(c2ccc3ccn(C[C@@H]4CCCN(C4)Cc5ccccc5)c3c2)c1C#N" +JEQ SMILES CACTVS 3.385 "Nc1[nH]nc(c2ccc3ccn(C[CH]4CCCN(C4)Cc5ccccc5)c3c2)c1C#N" +JEQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CN2CCC[C@H](C2)Cn3ccc4c3cc(cc4)c5c(c([nH]n5)N)C#N" +JEQ SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CN2CCCC(C2)Cn3ccc4c3cc(cc4)c5c(c([nH]n5)N)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JEQ acedrg 243 "dictionary generator" -JEQ acedrg_database 11 "data source" -JEQ rdkit 2017.03.2 "Chemoinformatics tool" -JEQ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JEQ acedrg 326 "dictionary generator" +JEQ acedrg_database 12 "data source" +JEQ rdkit 2023.03.3 "Chemoinformatics tool" +JEQ servalcat 0.4.120 'optimization tool' diff --git a/j/JEU.cif b/j/JEU.cif index 3cd6bfeee..f8994506a 100644 --- a/j/JEU.cif +++ b/j/JEU.cif @@ -7,140 +7,200 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JEU JEU 5-[3-[(1~{S})-1-(2-hydroxyethylamino)-2,3-dihydro-1~{H}-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxy-benzenecarbonitrile NON-POLYMER 54 30 . +JEU JEU "5-[3-[(1~{S})-1-(2-hydroxyethylamino)-2,3-dihydro-1~{H}-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxy-benzenecarbonitrile" NON-POLYMER 54 30 . data_comp_JEU loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JEU C10 C CR16 0 105.139 113.098 70.548 -JEU C11 C CR16 0 106.416 112.663 70.888 -JEU C12 C CR16 0 106.744 112.366 72.208 -JEU C13 C CR6 0 105.789 112.501 73.224 -JEU C14 C CR5 0 106.172 112.179 74.608 -JEU C17 C CR5 0 107.393 112.112 76.338 -JEU C19 C CR6 0 108.438 112.223 77.347 -JEU C20 C CR16 0 108.191 112.874 78.553 -JEU C02 C CH2 0 99.987 112.037 69.378 -JEU C03 C CH2 0 100.705 113.161 70.085 -JEU C05 C CH1 0 102.741 113.687 71.431 -JEU C06 C CH2 0 102.385 114.057 72.883 -JEU C07 C CH2 0 103.292 113.174 73.753 -JEU C08 C CR56 0 104.501 112.941 72.876 -JEU C09 C CR56 0 104.187 113.237 71.548 -JEU C21 C CR16 0 109.187 112.988 79.511 -JEU C22 C CR6 0 110.449 112.447 79.280 -JEU C23 C CR6 0 110.713 111.792 78.058 -JEU C24 C CR16 0 109.702 111.685 77.100 -JEU C25 C CSP 0 112.014 111.233 77.798 -JEU C28 C CH1 0 111.299 112.232 81.587 -JEU C29 C CH3 0 112.463 111.384 82.033 -JEU C30 C CH3 0 111.228 113.545 82.327 -JEU N04 N NT1 0 101.855 112.673 70.853 -JEU N15 N NRD5 0 105.452 111.519 75.470 -JEU N18 N NRD5 0 107.387 112.557 75.120 -JEU N26 N NSP 0 113.048 110.816 77.519 -JEU O01 O OH1 0 98.758 112.484 68.833 -JEU O16 O O2 0 106.251 111.466 76.635 -JEU O27 O O2 0 111.483 112.529 80.177 -JEU H1 H H 0 104.923 113.298 69.650 -JEU H2 H H 0 107.067 112.568 70.211 -JEU H3 H H 0 107.614 112.072 72.419 -JEU H4 H H 0 107.337 113.242 78.725 -JEU H5 H H 0 99.819 111.311 70.010 -JEU H6 H H 0 100.555 111.690 68.662 -JEU H7 H H 0 100.073 113.616 70.694 -JEU H8 H H 0 101.008 113.821 69.415 -JEU H9 H H 0 102.706 114.505 70.871 -JEU H10 H H 0 102.559 114.997 73.052 -JEU H11 H H 0 101.450 113.873 73.067 -JEU H12 H H 0 102.851 112.324 73.981 -JEU H13 H H 0 103.542 113.632 74.589 -JEU H14 H H 0 109.005 113.428 80.323 -JEU H15 H H 0 109.870 111.251 76.293 -JEU H16 H H 0 110.449 111.726 81.723 -JEU H17 H H 0 113.299 111.829 81.802 -JEU H18 H H 0 112.425 110.518 81.588 -JEU H19 H H 0 112.422 111.253 82.997 -JEU H20 H H 0 111.405 113.397 83.273 -JEU H21 H H 0 110.340 113.932 82.222 -JEU H22 H H 0 111.892 114.160 81.967 -JEU H23 H H 0 101.638 112.015 71.398 -JEU H25 H H 0 98.503 111.936 68.241 +JEU C10 C1 C CR16 0 105.158 113.041 70.536 +JEU C11 C2 C CR16 0 106.423 112.716 71.001 +JEU C12 C3 C CR16 0 106.681 112.674 72.360 +JEU C13 C4 C CR6 0 105.695 112.940 73.316 +JEU C14 C5 C CR5 0 106.075 112.872 74.745 +JEU C17 C6 C CR5 0 107.284 112.659 76.485 +JEU C19 C7 C CR6 0 108.348 112.472 77.476 +JEU C20 C8 C CR16 0 108.093 112.603 78.838 +JEU C02 C9 C CH2 0 100.152 111.636 69.159 +JEU C03 C10 C CH2 0 100.935 112.860 69.564 +JEU C05 C11 C CH1 0 102.713 113.693 71.168 +JEU C06 C12 C CH2 0 102.226 114.217 72.536 +JEU C07 C13 C CH2 0 103.157 113.617 73.593 +JEU C08 C14 C CR56 0 104.415 113.276 72.828 +JEU C09 C15 C CR56 0 104.161 113.316 71.453 +JEU C21 C16 C CR16 0 109.096 112.433 79.775 +JEU C22 C17 C CR6 0 110.395 112.127 79.375 +JEU C23 C18 C CR6 0 110.655 111.998 78.004 +JEU C24 C19 C CR16 0 109.644 112.174 77.069 +JEU C25 C20 C CSP 0 111.986 111.684 77.566 +JEU C28 C21 C CH1 0 111.657 111.978 81.607 +JEU C29 C22 C CH3 0 112.662 110.917 82.000 +JEU C30 C23 C CH3 0 112.080 113.385 81.970 +JEU N04 N1 N N31 0 101.915 112.585 70.631 +JEU N15 N2 N N20 0 105.238 112.989 75.737 +JEU N18 N3 N N20 0 107.357 112.650 75.182 +JEU N26 N4 N NSP 0 113.046 111.435 77.217 +JEU O01 O1 O OH1 0 98.933 112.001 68.533 +JEU O16 O2 O O 0 106.026 112.853 76.903 +JEU O27 O3 O O 0 111.510 111.923 80.160 +JEU H1 H1 H H 0 104.978 113.072 69.611 +JEU H2 H2 H H 0 107.115 112.524 70.381 +JEU H3 H3 H H 0 107.611 112.432 72.681 +JEU H4 H4 H H 0 107.228 112.808 79.135 +JEU H5 H5 H H 0 100.686 111.096 68.540 +JEU H6 H6 H H 0 99.962 111.092 69.951 +JEU H7 H7 H H 0 100.304 113.549 69.867 +JEU H8 H8 H H 0 101.402 113.209 68.773 +JEU H9 H9 H H 0 102.721 114.459 70.526 +JEU H10 H10 H H 0 101.313 113.939 72.702 +JEU H11 H11 H H 0 102.267 115.183 72.566 +JEU H12 H12 H H 0 103.345 114.268 74.306 +JEU H13 H13 H H 0 102.764 112.812 74.000 +JEU H14 H14 H H 0 108.893 112.524 80.690 +JEU H15 H15 H H 0 109.836 112.082 76.157 +JEU H16 H16 H H 0 110.783 111.775 82.041 +JEU H17 H17 H H 0 113.513 111.090 81.562 +JEU H18 H18 H H 0 112.332 110.044 81.728 +JEU H19 H19 H H 0 112.788 110.924 82.965 +JEU H20 H20 H H 0 112.187 113.458 82.934 +JEU H21 H21 H H 0 111.398 114.012 81.676 +JEU H22 H22 H H 0 112.922 113.599 81.534 +JEU H23 H23 H H 0 102.400 111.854 70.574 +JEU H25 H25 H H 0 98.516 111.298 68.317 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JEU C10 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|N<3>,2|C<4>,2|H<1>} +JEU C11 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<4>,2|C<3>} +JEU C12 C[6a](C[6a]C[5,6a]C[5a])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>,2|N<2>} +JEU C13 C[6a](C[5,6a]C[5,6a]C[5])(C[5a]N[5a]2)(C[6a]C[6a]H){1|O<2>,2|C<3>,2|C<4>,3|H<1>} +JEU C14 C[5a](C[6a]C[5,6a]C[6a])(N[5a]C[5a])(N[5a]O[5a]){1|C<4>,1|H<1>,3|C<3>} +JEU C17 C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]N[5a]){2|H<1>,3|C<3>} +JEU C19 C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|C<2>,1|H<1>,1|N<2>,2|C<3>} +JEU C20 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,2|O<2>} +JEU C02 C(CHHN)(OH)(H)2 +JEU C03 C(NC[5]H)(CHHO)(H)2 +JEU C05 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NCH)(H){2|C<3>,3|H<1>} +JEU C06 C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(H)2{2|C<3>} +JEU C07 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(H)2{1|H<1>,1|N<3>,3|C<3>} +JEU C08 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[5a]C[6a])(C[5]C[5]HH){1|C<3>,1|N<3>,2|N<2>,5|H<1>} +JEU C09 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN){2|C<3>,5|H<1>} +JEU C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,2|C<3>} +JEU C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +JEU C23 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN){1|H<1>,2|C<3>} +JEU C24 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>,2|O<2>} +JEU C25 C(C[6a]C[6a]2)(N) +JEU C28 C(OC[6a])(CH3)2(H) +JEU C29 C(CCHO)(H)3 +JEU C30 C(CCHO)(H)3 +JEU N04 N(C[5]C[5,6a]C[5]H)(CCHH)(H) +JEU N15 N[5a](C[5a]C[6a]N[5a])(O[5a]C[5a]){3|C<3>} +JEU N18 N[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a]){4|C<3>} +JEU N26 N(CC[6a]) +JEU O01 O(CCHH)(H) +JEU O16 O[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]){3|C<3>} +JEU O27 O(C[6a]C[6a]2)(CCCH) +JEU H1 H(C[6a]C[5,6a]C[6a]) +JEU H2 H(C[6a]C[6a]2) +JEU H3 H(C[6a]C[6a]2) +JEU H4 H(C[6a]C[6a]2) +JEU H5 H(CCHO) +JEU H6 H(CCHO) +JEU H7 H(CCHN) +JEU H8 H(CCHN) +JEU H9 H(C[5]C[5,6a]C[5]N) +JEU H10 H(C[5]C[5]2H) +JEU H11 H(C[5]C[5]2H) +JEU H12 H(C[5]C[5,6a]C[5]H) +JEU H13 H(C[5]C[5,6a]C[5]H) +JEU H14 H(C[6a]C[6a]2) +JEU H15 H(C[6a]C[6a]2) +JEU H16 H(CCCO) +JEU H17 H(CCHH) +JEU H18 H(CCHH) +JEU H19 H(CCHH) +JEU H20 H(CCHH) +JEU H21 H(CCHH) +JEU H22 H(CCHH) +JEU H23 H(NC[5]C) +JEU H25 H(OC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JEU C02 O01 SINGLE n 1.417 0.0159 1.417 0.0159 -JEU C02 C03 SINGLE n 1.509 0.0178 1.509 0.0178 -JEU C03 N04 SINGLE n 1.465 0.0118 1.465 0.0118 -JEU C10 C11 DOUBLE y 1.388 0.0100 1.388 0.0100 -JEU C10 C09 SINGLE y 1.384 0.0100 1.384 0.0100 -JEU C11 C12 SINGLE y 1.390 0.0100 1.390 0.0100 -JEU C05 N04 SINGLE n 1.464 0.0100 1.464 0.0100 -JEU C05 C09 SINGLE n 1.519 0.0190 1.519 0.0190 -JEU C05 C06 SINGLE n 1.540 0.0166 1.540 0.0166 -JEU C08 C09 DOUBLE y 1.391 0.0110 1.391 0.0110 -JEU C12 C13 DOUBLE y 1.394 0.0127 1.394 0.0127 -JEU C13 C08 SINGLE y 1.395 0.0144 1.395 0.0144 -JEU C07 C08 SINGLE n 1.512 0.0100 1.512 0.0100 -JEU C06 C07 SINGLE n 1.536 0.0118 1.536 0.0118 +JEU C02 O01 SINGLE n 1.418 0.0127 1.418 0.0127 +JEU C02 C03 SINGLE n 1.505 0.0163 1.505 0.0163 +JEU C03 N04 SINGLE n 1.467 0.0113 1.467 0.0113 +JEU C10 C11 DOUBLE y 1.389 0.0100 1.389 0.0100 +JEU C10 C09 SINGLE y 1.384 0.0110 1.384 0.0110 +JEU C11 C12 SINGLE y 1.387 0.0105 1.387 0.0105 +JEU C05 N04 SINGLE n 1.462 0.0100 1.462 0.0100 +JEU C05 C09 SINGLE n 1.517 0.0168 1.517 0.0168 +JEU C05 C06 SINGLE n 1.547 0.0112 1.547 0.0112 +JEU C08 C09 DOUBLE y 1.388 0.0136 1.388 0.0136 +JEU C12 C13 DOUBLE y 1.392 0.0135 1.392 0.0135 +JEU C13 C08 SINGLE y 1.391 0.0146 1.391 0.0146 +JEU C07 C08 SINGLE n 1.507 0.0100 1.507 0.0100 +JEU C06 C07 SINGLE n 1.533 0.0100 1.533 0.0100 JEU C13 C14 SINGLE n 1.469 0.0100 1.469 0.0100 -JEU C14 N18 SINGLE y 1.371 0.0102 1.371 0.0102 -JEU C14 N15 DOUBLE y 1.301 0.0100 1.301 0.0100 -JEU C17 N18 DOUBLE y 1.299 0.0100 1.299 0.0100 -JEU N15 O16 SINGLE y 1.413 0.0100 1.413 0.0100 -JEU C25 N26 TRIPLE n 1.149 0.0200 1.149 0.0200 -JEU C17 O16 SINGLE y 1.345 0.0100 1.345 0.0100 -JEU C17 C19 SINGLE n 1.457 0.0100 1.457 0.0100 -JEU C19 C24 SINGLE y 1.392 0.0100 1.392 0.0100 -JEU C23 C24 DOUBLE y 1.394 0.0100 1.394 0.0100 -JEU C23 C25 SINGLE n 1.438 0.0100 1.438 0.0100 +JEU C14 N18 SINGLE y 1.365 0.0123 1.365 0.0123 +JEU C14 N15 DOUBLE y 1.302 0.0100 1.302 0.0100 +JEU C17 N18 DOUBLE y 1.303 0.0110 1.303 0.0110 +JEU N15 O16 SINGLE y 1.415 0.0100 1.415 0.0100 +JEU C25 N26 TRIPLE n 1.143 0.0104 1.143 0.0104 +JEU C17 O16 SINGLE y 1.340 0.0100 1.340 0.0100 +JEU C17 C19 SINGLE n 1.460 0.0100 1.460 0.0100 +JEU C19 C24 SINGLE y 1.389 0.0100 1.389 0.0100 +JEU C23 C24 DOUBLE y 1.388 0.0100 1.388 0.0100 +JEU C23 C25 SINGLE n 1.436 0.0100 1.436 0.0100 JEU C19 C20 DOUBLE y 1.390 0.0100 1.390 0.0100 -JEU C22 C23 SINGLE y 1.405 0.0100 1.405 0.0100 +JEU C22 C23 SINGLE y 1.401 0.0100 1.401 0.0100 JEU C20 C21 SINGLE y 1.382 0.0100 1.382 0.0100 -JEU C21 C22 DOUBLE y 1.387 0.0100 1.387 0.0100 -JEU C22 O27 SINGLE n 1.368 0.0100 1.368 0.0100 -JEU C28 O27 SINGLE n 1.450 0.0130 1.450 0.0130 -JEU C28 C30 SINGLE n 1.508 0.0128 1.508 0.0128 -JEU C28 C29 SINGLE n 1.508 0.0128 1.508 0.0128 -JEU C10 H1 SINGLE n 1.082 0.0130 0.945 0.0141 -JEU C11 H2 SINGLE n 1.082 0.0130 0.944 0.0104 -JEU C12 H3 SINGLE n 1.082 0.0130 0.942 0.0177 -JEU C20 H4 SINGLE n 1.082 0.0130 0.946 0.0195 -JEU C02 H5 SINGLE n 1.089 0.0100 0.977 0.0146 -JEU C02 H6 SINGLE n 1.089 0.0100 0.977 0.0146 -JEU C03 H7 SINGLE n 1.089 0.0100 0.988 0.0200 -JEU C03 H8 SINGLE n 1.089 0.0100 0.988 0.0200 -JEU C05 H9 SINGLE n 1.089 0.0100 0.992 0.0100 -JEU C06 H10 SINGLE n 1.089 0.0100 0.970 0.0100 -JEU C06 H11 SINGLE n 1.089 0.0100 0.970 0.0100 -JEU C07 H12 SINGLE n 1.089 0.0100 0.985 0.0147 -JEU C07 H13 SINGLE n 1.089 0.0100 0.985 0.0147 -JEU C21 H14 SINGLE n 1.082 0.0130 0.942 0.0170 -JEU C24 H15 SINGLE n 1.082 0.0130 0.932 0.0100 -JEU C28 H16 SINGLE n 1.089 0.0100 0.998 0.0200 -JEU C29 H17 SINGLE n 1.089 0.0100 0.974 0.0145 -JEU C29 H18 SINGLE n 1.089 0.0100 0.974 0.0145 -JEU C29 H19 SINGLE n 1.089 0.0100 0.974 0.0145 -JEU C30 H20 SINGLE n 1.089 0.0100 0.974 0.0145 -JEU C30 H21 SINGLE n 1.089 0.0100 0.974 0.0145 -JEU C30 H22 SINGLE n 1.089 0.0100 0.974 0.0145 -JEU N04 H23 SINGLE n 1.036 0.0160 0.882 0.0200 -JEU O01 H25 SINGLE n 0.970 0.0120 0.846 0.0200 +JEU C21 C22 DOUBLE y 1.389 0.0100 1.389 0.0100 +JEU C22 O27 SINGLE n 1.370 0.0122 1.370 0.0122 +JEU C28 O27 SINGLE n 1.450 0.0119 1.450 0.0119 +JEU C28 C30 SINGLE n 1.508 0.0127 1.508 0.0127 +JEU C28 C29 SINGLE n 1.508 0.0127 1.508 0.0127 +JEU C10 H1 SINGLE n 1.085 0.0150 0.943 0.0123 +JEU C11 H2 SINGLE n 1.085 0.0150 0.949 0.0200 +JEU C12 H3 SINGLE n 1.085 0.0150 1.016 0.0200 +JEU C20 H4 SINGLE n 1.085 0.0150 0.938 0.0135 +JEU C02 H5 SINGLE n 1.092 0.0100 0.980 0.0132 +JEU C02 H6 SINGLE n 1.092 0.0100 0.980 0.0132 +JEU C03 H7 SINGLE n 1.092 0.0100 0.981 0.0200 +JEU C03 H8 SINGLE n 1.092 0.0100 0.981 0.0200 +JEU C05 H9 SINGLE n 1.092 0.0100 0.998 0.0126 +JEU C06 H10 SINGLE n 1.092 0.0100 0.968 0.0159 +JEU C06 H11 SINGLE n 1.092 0.0100 0.968 0.0159 +JEU C07 H12 SINGLE n 1.092 0.0100 0.984 0.0160 +JEU C07 H13 SINGLE n 1.092 0.0100 0.984 0.0160 +JEU C21 H14 SINGLE n 1.085 0.0150 0.942 0.0176 +JEU C24 H15 SINGLE n 1.085 0.0150 0.937 0.0100 +JEU C28 H16 SINGLE n 1.092 0.0100 0.997 0.0193 +JEU C29 H17 SINGLE n 1.092 0.0100 0.972 0.0148 +JEU C29 H18 SINGLE n 1.092 0.0100 0.972 0.0148 +JEU C29 H19 SINGLE n 1.092 0.0100 0.972 0.0148 +JEU C30 H20 SINGLE n 1.092 0.0100 0.972 0.0148 +JEU C30 H21 SINGLE n 1.092 0.0100 0.972 0.0148 +JEU C30 H22 SINGLE n 1.092 0.0100 0.972 0.0148 +JEU N04 H23 SINGLE n 1.018 0.0520 0.874 0.0200 +JEU O01 H25 SINGLE n 0.972 0.0180 0.846 0.0200 loop_ _chem_comp_angle.comp_id @@ -149,105 +209,105 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JEU C11 C10 C09 118.762 1.50 -JEU C11 C10 H1 120.651 1.50 -JEU C09 C10 H1 120.587 1.50 -JEU C10 C11 C12 120.945 1.50 -JEU C10 C11 H2 119.333 1.50 -JEU C12 C11 H2 119.723 1.50 -JEU C11 C12 C13 120.355 1.50 -JEU C11 C12 H3 119.883 1.50 -JEU C13 C12 H3 119.758 1.50 -JEU C12 C13 C08 118.834 1.54 -JEU C12 C13 C14 119.554 1.50 -JEU C08 C13 C14 121.612 3.00 -JEU C13 C14 N18 122.701 3.00 -JEU C13 C14 N15 124.772 2.91 -JEU N18 C14 N15 112.527 1.50 -JEU N18 C17 O16 111.996 1.50 -JEU N18 C17 C19 129.384 1.88 -JEU O16 C17 C19 118.620 1.95 -JEU C17 C19 C24 120.055 1.50 -JEU C17 C19 C20 120.055 1.50 -JEU C24 C19 C20 119.890 1.50 -JEU C19 C20 C21 120.743 1.50 -JEU C19 C20 H4 119.883 1.50 -JEU C21 C20 H4 119.374 1.50 -JEU O01 C02 C03 110.922 3.00 -JEU O01 C02 H5 109.500 1.50 -JEU O01 C02 H6 109.500 1.50 -JEU C03 C02 H5 109.391 1.50 -JEU C03 C02 H6 109.391 1.50 -JEU H5 C02 H6 108.121 1.50 -JEU C02 C03 N04 111.883 2.59 -JEU C02 C03 H7 109.123 1.50 -JEU C02 C03 H8 109.123 1.50 -JEU N04 C03 H7 109.292 2.33 -JEU N04 C03 H8 109.292 2.33 -JEU H7 C03 H8 107.790 1.50 -JEU N04 C05 C09 114.128 1.50 -JEU N04 C05 C06 113.888 3.00 -JEU N04 C05 H9 109.006 1.50 -JEU C09 C05 C06 102.338 1.56 -JEU C09 C05 H9 109.261 1.73 -JEU C06 C05 H9 109.315 1.50 -JEU C05 C06 C07 104.443 2.26 -JEU C05 C06 H10 110.802 1.50 -JEU C05 C06 H11 110.802 1.50 -JEU C07 C06 H10 110.662 1.50 -JEU C07 C06 H11 110.662 1.50 -JEU H10 C06 H11 108.877 1.50 -JEU C08 C07 C06 103.522 1.50 -JEU C08 C07 H12 111.158 1.50 -JEU C08 C07 H13 111.158 1.50 -JEU C06 C07 H12 111.351 1.50 -JEU C06 C07 H13 111.351 1.50 -JEU H12 C07 H13 108.635 1.50 -JEU C09 C08 C13 120.659 1.50 -JEU C09 C08 C07 110.254 1.50 -JEU C13 C08 C07 129.087 2.76 -JEU C10 C09 C05 129.225 1.50 -JEU C10 C09 C08 120.451 1.50 -JEU C05 C09 C08 110.324 1.50 -JEU C20 C21 C22 119.985 1.50 -JEU C20 C21 H14 119.990 1.50 -JEU C22 C21 H14 120.025 1.50 -JEU C23 C22 C21 119.720 1.50 -JEU C23 C22 O27 116.856 1.50 -JEU C21 C22 O27 123.424 3.00 -JEU C24 C23 C25 120.582 1.50 -JEU C24 C23 C22 119.483 1.50 -JEU C25 C23 C22 119.934 1.50 -JEU C19 C24 C23 120.179 1.50 -JEU C19 C24 H15 119.788 1.50 -JEU C23 C24 H15 120.032 1.50 -JEU N26 C25 C23 177.968 1.50 -JEU O27 C28 C30 107.975 2.95 -JEU O27 C28 C29 107.975 2.95 -JEU O27 C28 H16 109.471 1.50 -JEU C30 C28 C29 112.490 1.50 -JEU C30 C28 H16 109.438 1.50 -JEU C29 C28 H16 109.438 1.50 -JEU C28 C29 H17 109.624 1.50 -JEU C28 C29 H18 109.624 1.50 -JEU C28 C29 H19 109.624 1.50 +JEU C11 C10 C09 118.438 1.50 +JEU C11 C10 H1 120.958 1.50 +JEU C09 C10 H1 120.603 1.50 +JEU C10 C11 C12 120.530 1.50 +JEU C10 C11 H2 119.556 1.50 +JEU C12 C11 H2 119.914 1.50 +JEU C11 C12 C13 122.080 1.50 +JEU C11 C12 H3 120.182 1.50 +JEU C13 C12 H3 117.738 3.00 +JEU C12 C13 C08 118.610 2.53 +JEU C12 C13 C14 118.836 2.15 +JEU C08 C13 C14 122.554 3.00 +JEU C13 C14 N18 122.651 3.00 +JEU C13 C14 N15 124.554 3.00 +JEU N18 C14 N15 112.795 1.50 +JEU N18 C17 O16 112.525 1.50 +JEU N18 C17 C19 128.378 3.00 +JEU O16 C17 C19 119.097 1.50 +JEU C17 C19 C24 120.102 1.93 +JEU C17 C19 C20 120.166 3.00 +JEU C24 C19 C20 119.732 1.50 +JEU C19 C20 C21 120.597 1.50 +JEU C19 C20 H4 119.964 1.50 +JEU C21 C20 H4 119.439 1.50 +JEU O01 C02 C03 110.713 3.00 +JEU O01 C02 H5 109.382 1.50 +JEU O01 C02 H6 109.382 1.50 +JEU C03 C02 H5 109.505 1.50 +JEU C03 C02 H6 109.505 1.50 +JEU H5 C02 H6 108.068 1.50 +JEU C02 C03 N04 111.845 3.00 +JEU C02 C03 H7 109.080 1.50 +JEU C02 C03 H8 109.080 1.50 +JEU N04 C03 H7 109.677 1.50 +JEU N04 C03 H8 109.677 1.50 +JEU H7 C03 H8 107.934 1.50 +JEU N04 C05 C09 112.395 2.14 +JEU N04 C05 C06 114.699 3.00 +JEU N04 C05 H9 109.325 3.00 +JEU C09 C05 C06 102.479 1.50 +JEU C09 C05 H9 109.415 2.46 +JEU C06 C05 H9 109.108 2.08 +JEU C05 C06 C07 106.868 1.50 +JEU C05 C06 H10 110.650 2.21 +JEU C05 C06 H11 110.650 2.21 +JEU C07 C06 H10 110.246 3.00 +JEU C07 C06 H11 110.246 3.00 +JEU H10 C06 H11 108.795 1.50 +JEU C08 C07 C06 103.412 1.50 +JEU C08 C07 H12 111.091 1.50 +JEU C08 C07 H13 111.091 1.50 +JEU C06 C07 H12 111.439 1.50 +JEU C06 C07 H13 111.439 1.50 +JEU H12 C07 H13 108.744 1.50 +JEU C09 C08 C13 120.222 1.50 +JEU C09 C08 C07 110.504 1.50 +JEU C13 C08 C07 129.274 3.00 +JEU C10 C09 C05 129.298 1.50 +JEU C10 C09 C08 120.120 1.50 +JEU C05 C09 C08 110.582 1.50 +JEU C20 C21 C22 119.792 1.50 +JEU C20 C21 H14 120.104 1.50 +JEU C22 C21 H14 120.104 1.50 +JEU C23 C22 C21 118.649 1.50 +JEU C23 C22 O27 117.648 3.00 +JEU C21 C22 O27 123.703 3.00 +JEU C24 C23 C25 119.972 1.50 +JEU C24 C23 C22 120.505 1.50 +JEU C25 C23 C22 119.517 1.50 +JEU C19 C24 C23 120.720 1.50 +JEU C19 C24 H15 119.638 1.50 +JEU C23 C24 H15 119.647 1.50 +JEU N26 C25 C23 180.000 3.00 +JEU O27 C28 C30 107.837 3.00 +JEU O27 C28 C29 107.837 3.00 +JEU O27 C28 H16 109.510 1.50 +JEU C30 C28 C29 112.527 1.50 +JEU C30 C28 H16 109.532 1.50 +JEU C29 C28 H16 109.532 1.50 +JEU C28 C29 H17 109.598 1.50 +JEU C28 C29 H18 109.598 1.50 +JEU C28 C29 H19 109.598 1.50 JEU H17 C29 H18 109.425 1.50 JEU H17 C29 H19 109.425 1.50 JEU H18 C29 H19 109.425 1.50 -JEU C28 C30 H20 109.624 1.50 -JEU C28 C30 H21 109.624 1.50 -JEU C28 C30 H22 109.624 1.50 +JEU C28 C30 H20 109.598 1.50 +JEU C28 C30 H21 109.598 1.50 +JEU C28 C30 H22 109.598 1.50 JEU H20 C30 H21 109.425 1.50 JEU H20 C30 H22 109.425 1.50 JEU H21 C30 H22 109.425 1.50 -JEU C03 N04 C05 114.793 2.66 -JEU C03 N04 H23 112.572 3.00 -JEU C05 N04 H23 115.258 2.70 -JEU C14 N15 O16 104.038 1.50 -JEU C14 N18 C17 105.206 1.50 -JEU C02 O01 H25 109.054 3.00 -JEU N15 O16 C17 106.233 1.50 -JEU C22 O27 C28 118.386 2.28 +JEU C03 N04 C05 114.789 3.00 +JEU C03 N04 H23 118.889 3.00 +JEU C05 N04 H23 110.291 3.00 +JEU C14 N15 O16 104.289 1.50 +JEU C14 N18 C17 104.096 1.50 +JEU C02 O01 H25 108.837 3.00 +JEU N15 O16 C17 106.294 1.50 +JEU C22 O27 C28 119.537 3.00 loop_ _chem_comp_tor.comp_id @@ -259,38 +319,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JEU const_sp2_sp2_5 C09 C10 C11 C12 0.000 5.0 2 -JEU const_50 C05 C09 C10 C11 180.000 10.0 2 -JEU sp3_sp3_37 N04 C05 C06 C07 60.000 10.0 3 -JEU sp2_sp3_5 C10 C09 C05 N04 -60.000 10.0 6 -JEU sp3_sp3_29 C09 C05 N04 C03 -60.000 10.0 3 -JEU sp3_sp3_1 C05 C06 C07 C08 -60.000 10.0 3 -JEU sp2_sp3_7 C09 C08 C07 C06 0.000 10.0 6 -JEU const_sp2_sp2_1 C13 C08 C09 C10 0.000 5.0 2 -JEU const_41 C20 C21 C22 O27 180.000 10.0 2 -JEU const_39 O27 C22 C23 C25 0.000 10.0 2 -JEU sp2_sp2_9 C23 C22 O27 C28 180.000 5.0 2 -JEU const_34 C25 C23 C24 C19 180.000 10.0 2 -JEU other_tor_1 N26 C25 C23 C24 90.000 10.0 1 -JEU const_sp2_sp2_9 C10 C11 C12 C13 0.000 5.0 2 -JEU sp3_sp3_58 O27 C28 C29 H17 60.000 10.0 3 -JEU sp3_sp3_46 O27 C28 C30 H20 180.000 10.0 3 -JEU sp3_sp3_43 C30 C28 O27 C22 180.000 10.0 3 -JEU const_27 C14 N15 O16 C17 0.000 10.0 2 -JEU const_13 C11 C12 C13 C08 0.000 10.0 2 -JEU const_17 C09 C08 C13 C12 0.000 10.0 2 -JEU sp2_sp2_1 C12 C13 C14 N18 180.000 5.0 2 -JEU const_53 C13 C14 N15 O16 180.000 10.0 2 -JEU const_22 C13 C14 N18 C17 180.000 10.0 2 -JEU const_23 O16 C17 N18 C14 0.000 10.0 2 -JEU const_25 N18 C17 O16 N15 0.000 10.0 2 -JEU sp2_sp2_5 N18 C17 C19 C24 180.000 5.0 2 -JEU const_30 C17 C19 C24 C23 180.000 10.0 2 -JEU const_56 C17 C19 C20 C21 180.000 10.0 2 -JEU const_44 C19 C20 C21 C22 0.000 10.0 2 -JEU sp3_sp3_10 C03 C02 O01 H25 180.000 10.0 3 -JEU sp3_sp3_13 O01 C02 C03 N04 180.000 10.0 3 -JEU sp3_sp3_22 C02 C03 N04 C05 180.000 10.0 3 +JEU const_0 C09 C10 C11 C12 0.000 0.0 1 +JEU const_1 C05 C09 C10 C11 180.000 0.0 1 +JEU sp3_sp3_1 N04 C05 C06 C07 60.000 10.0 3 +JEU sp2_sp3_1 C10 C09 C05 N04 -60.000 20.0 6 +JEU sp3_sp3_2 C09 C05 N04 C03 -60.000 10.0 3 +JEU sp3_sp3_3 C05 C06 C07 C08 -60.000 10.0 3 +JEU sp2_sp3_2 C09 C08 C07 C06 0.000 20.0 6 +JEU const_2 C13 C08 C09 C10 0.000 0.0 1 +JEU const_3 C20 C21 C22 O27 180.000 0.0 1 +JEU const_4 O27 C22 C23 C25 0.000 0.0 1 +JEU sp2_sp2_1 C23 C22 O27 C28 180.000 5.0 2 +JEU const_5 C25 C23 C24 C19 180.000 0.0 1 +JEU const_6 C10 C11 C12 C13 0.000 0.0 1 +JEU sp3_sp3_4 O27 C28 C29 H17 60.000 10.0 3 +JEU sp3_sp3_5 O27 C28 C30 H20 180.000 10.0 3 +JEU sp2_sp3_3 C30 C28 O27 C22 180.000 20.0 3 +JEU const_7 C14 N15 O16 C17 0.000 0.0 1 +JEU const_8 C11 C12 C13 C08 0.000 0.0 1 +JEU const_9 C09 C08 C13 C12 0.000 0.0 1 +JEU sp2_sp2_2 C12 C13 C14 N18 180.000 5.0 2 +JEU const_10 C13 C14 N15 O16 180.000 0.0 1 +JEU const_11 C13 C14 N18 C17 180.000 0.0 1 +JEU const_12 O16 C17 N18 C14 0.000 0.0 1 +JEU const_13 N18 C17 O16 N15 0.000 0.0 1 +JEU sp2_sp2_3 N18 C17 C19 C24 180.000 5.0 2 +JEU const_14 C17 C19 C24 C23 180.000 0.0 1 +JEU const_15 C17 C19 C20 C21 180.000 0.0 1 +JEU const_16 C19 C20 C21 C22 0.000 0.0 1 +JEU sp3_sp3_6 C03 C02 O01 H25 180.000 10.0 3 +JEU sp3_sp3_7 O01 C02 C03 N04 180.000 10.0 3 +JEU sp3_sp3_8 C02 C03 N04 C05 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -318,9 +377,9 @@ JEU plan-1 C11 0.020 JEU plan-1 C12 0.020 JEU plan-1 C13 0.020 JEU plan-1 C14 0.020 -JEU plan-1 H1 0.020 -JEU plan-1 H2 0.020 -JEU plan-1 H3 0.020 +JEU plan-1 H1 0.020 +JEU plan-1 H2 0.020 +JEU plan-1 H3 0.020 JEU plan-2 C17 0.020 JEU plan-2 C19 0.020 JEU plan-2 C20 0.020 @@ -331,7 +390,7 @@ JEU plan-2 C24 0.020 JEU plan-2 C25 0.020 JEU plan-2 H14 0.020 JEU plan-2 H15 0.020 -JEU plan-2 H4 0.020 +JEU plan-2 H4 0.020 JEU plan-2 O27 0.020 JEU plan-3 C13 0.020 JEU plan-3 C14 0.020 @@ -341,25 +400,53 @@ JEU plan-3 N15 0.020 JEU plan-3 N18 0.020 JEU plan-3 O16 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JEU ring-1 C10 YES +JEU ring-1 C11 YES +JEU ring-1 C12 YES +JEU ring-1 C13 YES +JEU ring-1 C08 YES +JEU ring-1 C09 YES +JEU ring-2 C05 NO +JEU ring-2 C06 NO +JEU ring-2 C07 NO +JEU ring-2 C08 NO +JEU ring-2 C09 NO +JEU ring-3 C19 YES +JEU ring-3 C20 YES +JEU ring-3 C21 YES +JEU ring-3 C22 YES +JEU ring-3 C23 YES +JEU ring-3 C24 YES +JEU ring-4 C14 YES +JEU ring-4 C17 YES +JEU ring-4 N15 YES +JEU ring-4 N18 YES +JEU ring-4 O16 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JEU InChI InChI 1.03 InChI=1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3/t20-/m0/s1 -JEU InChIKey InChI 1.03 XRVDGNKRPOAQTN-FQEVSTJZSA-N -JEU SMILES_CANONICAL CACTVS 3.385 CC(C)Oc1ccc(cc1C#N)c2onc(n2)c3cccc4[C@H](CCc34)NCCO -JEU SMILES CACTVS 3.385 CC(C)Oc1ccc(cc1C#N)c2onc(n2)c3cccc4[CH](CCc34)NCCO -JEU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC(C)Oc1ccc(cc1C#N)c2nc(no2)c3cccc4c3CC[C@@H]4NCCO -JEU SMILES "OpenEye OEToolkits" 2.0.7 CC(C)Oc1ccc(cc1C#N)c2nc(no2)c3cccc4c3CCC4NCCO +JEU InChI InChI 1.03 "InChI=1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3/t20-/m0/s1" +JEU InChIKey InChI 1.03 XRVDGNKRPOAQTN-FQEVSTJZSA-N +JEU SMILES_CANONICAL CACTVS 3.385 "CC(C)Oc1ccc(cc1C#N)c2onc(n2)c3cccc4[C@H](CCc34)NCCO" +JEU SMILES CACTVS 3.385 "CC(C)Oc1ccc(cc1C#N)c2onc(n2)c3cccc4[CH](CCc34)NCCO" +JEU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)Oc1ccc(cc1C#N)c2nc(no2)c3cccc4c3CC[C@@H]4NCCO" +JEU SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)Oc1ccc(cc1C#N)c2nc(no2)c3cccc4c3CCC4NCCO" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JEU acedrg 243 "dictionary generator" -JEU acedrg_database 11 "data source" -JEU rdkit 2017.03.2 "Chemoinformatics tool" -JEU refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JEU acedrg 326 "dictionary generator" +JEU acedrg_database 12 "data source" +JEU rdkit 2023.03.3 "Chemoinformatics tool" +JEU servalcat 0.4.120 'optimization tool' diff --git a/j/JEW.cif b/j/JEW.cif index 6e165359a..bff764f6c 100644 --- a/j/JEW.cif +++ b/j/JEW.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,110 +7,156 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JEW JEW 2-[[6-(5-azanyl-1~{H}-pyrazol-3-yl)indol-1-yl]methyl]benzenecarbonitrile NON-POLYMER 39 24 . -# +JEW JEW "2-[[6-(5-azanyl-1~{H}-pyrazol-3-yl)indol-1-yl]methyl]benzenecarbonitrile" NON-POLYMER 39 24 . + data_comp_JEW -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JEW C13 C CR6 0 -21.919 -19.342 11.982 -JEW C15 C CR16 0 -24.191 -18.593 11.621 -JEW C17 C CR15 0 -25.774 -20.505 10.799 -JEW C20 C CR15 0 -19.775 -17.876 12.129 -JEW C21 C CR5 0 -18.541 -18.095 12.733 -JEW N01 N NSP 0 -25.442 -23.336 7.524 -JEW C02 C CSP 0 -24.328 -23.353 7.808 -JEW C03 C CR6 0 -22.934 -23.425 8.164 -JEW C04 C CR6 0 -22.526 -23.434 9.523 -JEW C05 C CR16 0 -21.159 -23.508 9.800 -JEW C06 C CR16 0 -20.221 -23.567 8.777 -JEW C07 C CR16 0 -20.634 -23.556 7.457 -JEW C08 C CR16 0 -21.976 -23.486 7.149 -JEW C09 C CH2 0 -23.528 -23.372 10.655 -JEW N10 N NR5 0 -24.179 -22.077 10.802 -JEW C11 C CR56 0 -23.576 -20.905 11.222 -JEW C12 C CR16 0 -22.264 -20.637 11.594 -JEW C14 C CR16 0 -22.887 -18.336 11.989 -JEW C16 C CR56 0 -24.557 -19.891 11.230 -JEW C18 C CR15 0 -25.509 -21.814 10.554 -JEW C19 C CR5 0 -20.536 -19.026 12.380 -JEW N22 N NR5 0 -18.599 -19.311 13.304 -JEW N23 N NRD5 0 -19.807 -19.891 13.102 -JEW N24 N NH2 0 -17.467 -17.267 12.762 -JEW H1 H H 0 -24.834 -17.908 11.631 -JEW H2 H H 0 -26.606 -20.080 10.702 -JEW H3 H H 0 -20.041 -17.111 11.648 -JEW H4 H H 0 -20.867 -23.515 10.696 -JEW H5 H H 0 -19.301 -23.615 8.983 -JEW H6 H H 0 -19.996 -23.597 6.763 -JEW H7 H H 0 -22.249 -23.479 6.249 -JEW H8 H H 0 -23.067 -23.588 11.491 -JEW H9 H H 0 -24.211 -24.057 10.505 -JEW H10 H H 0 -21.612 -21.310 11.590 -JEW H11 H H 0 -22.650 -17.469 12.249 -JEW H12 H H 0 -26.128 -22.443 10.259 -JEW H13 H H 0 -17.960 -19.712 13.758 -JEW H14 H H 0 -16.663 -17.593 12.654 -JEW H15 H H 0 -17.582 -16.410 12.889 +JEW C13 C1 C CR6 0 -21.547 -19.641 12.408 +JEW C15 C2 C CR16 0 -23.616 -18.436 11.908 +JEW C17 C3 C CR15 0 -25.322 -19.871 10.562 +JEW C20 C4 C CR15 0 -19.535 -18.623 13.730 +JEW C21 C5 C CR5 0 -18.308 -19.137 14.115 +JEW N01 N1 N NSP 0 -26.202 -23.571 7.622 +JEW C02 C6 C CSP 0 -25.063 -23.479 7.615 +JEW C03 C7 C CR6 0 -23.625 -23.362 7.606 +JEW C04 C8 C CR6 0 -22.911 -23.157 8.800 +JEW C05 C9 C CR16 0 -21.532 -23.049 8.725 +JEW C06 C10 C CR16 0 -20.867 -23.147 7.515 +JEW C07 C11 C CR16 0 -21.575 -23.351 6.351 +JEW C08 C12 C CR16 0 -22.949 -23.459 6.388 +JEW C09 C13 C CH2 0 -23.579 -23.038 10.156 +JEW N10 N2 N NH0 0 -24.014 -21.683 10.475 +JEW C11 C14 C CR56 0 -23.303 -20.722 11.175 +JEW C12 C15 C CR16 0 -22.036 -20.755 11.752 +JEW C14 C16 C CR16 0 -22.367 -18.480 12.473 +JEW C16 C17 C CR56 0 -24.106 -19.566 11.246 +JEW C18 C18 C CR15 0 -25.233 -21.145 10.115 +JEW C19 C19 C CR5 0 -20.206 -19.643 13.034 +JEW N22 N3 N NH1 0 -18.273 -20.408 13.658 +JEW N23 N4 N N20 0 -19.414 -20.729 13.003 +JEW N24 N5 N NH2 0 -17.287 -18.586 14.799 +JEW H1 H1 H H 0 -24.140 -17.657 11.964 +JEW H2 H2 H H 0 -26.055 -19.292 10.445 +JEW H3 H3 H H 0 -19.856 -17.756 13.902 +JEW H4 H4 H H 0 -21.036 -22.909 9.516 +JEW H5 H5 H H 0 -19.926 -23.072 7.488 +JEW H6 H6 H H 0 -21.119 -23.417 5.526 +JEW H7 H7 H H 0 -23.431 -23.599 5.590 +JEW H8 H8 H H 0 -22.954 -23.344 10.845 +JEW H9 H9 H H 0 -24.355 -23.634 10.181 +JEW H10 H10 H H 0 -21.507 -21.533 11.700 +JEW H11 H11 H H 0 -22.048 -17.715 12.916 +JEW H12 H12 H H 0 -25.894 -21.597 9.634 +JEW H13 H13 H H 0 -17.606 -20.986 13.756 +JEW H14 H14 H H 0 -16.571 -19.062 14.958 +JEW H15 H15 H H 0 -17.357 -17.759 15.073 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JEW C13 C[6a](C[5a]C[5a]N[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>,2|N<3>} +JEW C15 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +JEW C17 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>} +JEW C20 C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>} +JEW C21 C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(NHH){1|C<3>} +JEW N01 N(CC[6a]) +JEW C02 C(C[6a]C[6a]2)(N) +JEW C03 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +JEW C04 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN[5a]HH){1|C<3>,2|H<1>} +JEW C05 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +JEW C06 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +JEW C07 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +JEW C08 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +JEW C09 C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2 +JEW N10 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH){2|C<3>,2|H<1>} +JEW C11 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>} +JEW C12 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[5a]C[6a])(H){1|C<4>,1|H<1>,1|N<2>,4|C<3>} +JEW C14 C[6a](C[6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +JEW C16 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>} +JEW C18 C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>} +JEW C19 C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,2|C<3>,3|H<1>} +JEW N22 N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H){1|C<3>,1|H<1>} +JEW N23 N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>} +JEW N24 N(C[5a]C[5a]N[5a])(H)2 +JEW H1 H(C[6a]C[5a,6a]C[6a]) +JEW H2 H(C[5a]C[5a,6a]C[5a]) +JEW H3 H(C[5a]C[5a]2) +JEW H4 H(C[6a]C[6a]2) +JEW H5 H(C[6a]C[6a]2) +JEW H6 H(C[6a]C[6a]2) +JEW H7 H(C[6a]C[6a]2) +JEW H8 H(CC[6a]N[5a]H) +JEW H9 H(CC[6a]N[5a]H) +JEW H10 H(C[6a]C[5a,6a]C[6a]) +JEW H11 H(C[6a]C[6a]2) +JEW H12 H(C[5a]C[5a]N[5a]) +JEW H13 H(N[5a]C[5a]N[5a]) +JEW H14 H(NC[5a]H) +JEW H15 H(NC[5a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JEW C07 C08 SINGLE y 1.375 0.0100 1.375 0.0100 -JEW C06 C07 DOUBLE y 1.381 0.0100 1.381 0.0100 -JEW C03 C08 DOUBLE y 1.392 0.0100 1.392 0.0100 -JEW N01 C02 TRIPLE n 1.149 0.0200 1.149 0.0200 -JEW C02 C03 SINGLE n 1.440 0.0102 1.440 0.0102 -JEW C05 C06 SINGLE y 1.387 0.0100 1.387 0.0100 -JEW C03 C04 SINGLE y 1.402 0.0148 1.402 0.0148 -JEW C04 C05 DOUBLE y 1.393 0.0100 1.393 0.0100 -JEW C04 C09 SINGLE n 1.510 0.0100 1.510 0.0100 -JEW C17 C18 DOUBLE y 1.356 0.0149 1.356 0.0149 -JEW N10 C18 SINGLE y 1.377 0.0100 1.377 0.0100 -JEW C17 C16 SINGLE y 1.431 0.0170 1.431 0.0170 -JEW C09 N10 SINGLE n 1.456 0.0100 1.456 0.0100 -JEW N10 C11 SINGLE y 1.383 0.0100 1.383 0.0100 -JEW C11 C16 SINGLE y 1.412 0.0100 1.412 0.0100 -JEW C15 C16 DOUBLE y 1.401 0.0100 1.401 0.0100 -JEW C11 C12 DOUBLE y 1.387 0.0100 1.387 0.0100 -JEW C15 C14 SINGLE y 1.373 0.0102 1.373 0.0102 -JEW C13 C12 SINGLE y 1.391 0.0100 1.391 0.0100 -JEW C13 C14 DOUBLE y 1.391 0.0100 1.391 0.0100 -JEW C13 C19 SINGLE n 1.472 0.0100 1.472 0.0100 -JEW C20 C19 SINGLE y 1.405 0.0100 1.405 0.0100 -JEW C20 C21 DOUBLE y 1.400 0.0200 1.400 0.0200 -JEW C19 N23 DOUBLE y 1.341 0.0100 1.341 0.0100 -JEW C21 N24 SINGLE n 1.357 0.0178 1.357 0.0178 -JEW C21 N22 SINGLE y 1.342 0.0116 1.342 0.0116 -JEW N22 N23 SINGLE y 1.352 0.0100 1.352 0.0100 -JEW C15 H1 SINGLE n 1.082 0.0130 0.940 0.0143 -JEW C17 H2 SINGLE n 1.082 0.0130 0.939 0.0147 -JEW C20 H3 SINGLE n 1.082 0.0130 0.942 0.0169 -JEW C05 H4 SINGLE n 1.082 0.0130 0.943 0.0173 -JEW C06 H5 SINGLE n 1.082 0.0130 0.944 0.0175 -JEW C07 H6 SINGLE n 1.082 0.0130 0.944 0.0150 -JEW C08 H7 SINGLE n 1.082 0.0130 0.941 0.0168 -JEW C09 H8 SINGLE n 1.089 0.0100 0.979 0.0121 -JEW C09 H9 SINGLE n 1.089 0.0100 0.979 0.0121 -JEW C12 H10 SINGLE n 1.082 0.0130 0.937 0.0100 -JEW C14 H11 SINGLE n 1.082 0.0130 0.935 0.0100 -JEW C18 H12 SINGLE n 1.082 0.0130 0.930 0.0100 -JEW N22 H13 SINGLE n 1.016 0.0100 0.881 0.0200 -JEW N24 H14 SINGLE n 1.016 0.0100 0.874 0.0200 -JEW N24 H15 SINGLE n 1.016 0.0100 0.874 0.0200 +JEW C07 C08 SINGLE y 1.379 0.0100 1.379 0.0100 +JEW C06 C07 DOUBLE y 1.379 0.0100 1.379 0.0100 +JEW C03 C08 DOUBLE y 1.396 0.0100 1.396 0.0100 +JEW N01 C02 TRIPLE n 1.143 0.0104 1.143 0.0104 +JEW C02 C03 SINGLE n 1.442 0.0100 1.442 0.0100 +JEW C05 C06 SINGLE y 1.385 0.0100 1.385 0.0100 +JEW C03 C04 SINGLE y 1.403 0.0105 1.403 0.0105 +JEW C04 C05 DOUBLE y 1.383 0.0100 1.383 0.0100 +JEW C04 C09 SINGLE n 1.512 0.0100 1.512 0.0100 +JEW C17 C18 DOUBLE y 1.355 0.0117 1.355 0.0117 +JEW N10 C18 SINGLE y 1.379 0.0100 1.379 0.0100 +JEW C17 C16 SINGLE y 1.430 0.0125 1.430 0.0125 +JEW C09 N10 SINGLE n 1.457 0.0100 1.457 0.0100 +JEW N10 C11 SINGLE y 1.382 0.0100 1.382 0.0100 +JEW C11 C16 SINGLE y 1.410 0.0100 1.410 0.0100 +JEW C15 C16 DOUBLE y 1.400 0.0136 1.400 0.0136 +JEW C11 C12 DOUBLE y 1.391 0.0100 1.391 0.0100 +JEW C15 C14 SINGLE y 1.371 0.0121 1.371 0.0121 +JEW C13 C12 SINGLE y 1.372 0.0170 1.372 0.0170 +JEW C13 C14 DOUBLE y 1.414 0.0178 1.414 0.0178 +JEW C13 C19 SINGLE n 1.471 0.0100 1.471 0.0100 +JEW C20 C19 SINGLE y 1.405 0.0122 1.405 0.0122 +JEW C20 C21 DOUBLE y 1.396 0.0200 1.396 0.0200 +JEW C19 N23 DOUBLE y 1.341 0.0100 1.341 0.0100 +JEW C21 N24 SINGLE n 1.346 0.0200 1.346 0.0200 +JEW C21 N22 SINGLE y 1.352 0.0100 1.352 0.0100 +JEW N22 N23 SINGLE y 1.349 0.0148 1.349 0.0148 +JEW C15 H1 SINGLE n 1.085 0.0150 0.940 0.0139 +JEW C17 H2 SINGLE n 1.085 0.0150 0.941 0.0100 +JEW C20 H3 SINGLE n 1.085 0.0150 0.940 0.0107 +JEW C05 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +JEW C06 H5 SINGLE n 1.085 0.0150 0.944 0.0180 +JEW C07 H6 SINGLE n 1.085 0.0150 0.945 0.0183 +JEW C08 H7 SINGLE n 1.085 0.0150 0.943 0.0163 +JEW C09 H8 SINGLE n 1.092 0.0100 0.979 0.0122 +JEW C09 H9 SINGLE n 1.092 0.0100 0.979 0.0122 +JEW C12 H10 SINGLE n 1.085 0.0150 0.942 0.0103 +JEW C14 H11 SINGLE n 1.085 0.0150 0.940 0.0101 +JEW C18 H12 SINGLE n 1.085 0.0150 0.934 0.0100 +JEW N22 H13 SINGLE n 1.013 0.0120 0.888 0.0100 +JEW N24 H14 SINGLE n 1.013 0.0120 0.874 0.0200 +JEW N24 H15 SINGLE n 1.013 0.0120 0.874 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -119,74 +164,75 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JEW C12 C13 C14 119.675 1.64 -JEW C12 C13 C19 120.136 1.61 -JEW C14 C13 C19 120.189 1.50 -JEW C16 C15 C14 119.206 1.50 -JEW C16 C15 H1 120.035 1.50 -JEW C14 C15 H1 120.759 1.50 -JEW C18 C17 C16 107.653 1.50 -JEW C18 C17 H2 126.126 1.50 -JEW C16 C17 H2 126.220 1.50 -JEW C19 C20 C21 106.929 1.50 -JEW C19 C20 H3 126.667 1.50 -JEW C21 C20 H3 126.404 1.50 -JEW C20 C21 N24 127.848 2.16 -JEW C20 C21 N22 107.024 1.50 -JEW N24 C21 N22 125.128 1.50 -JEW N01 C02 C03 177.968 1.50 -JEW C08 C03 C02 119.958 1.50 -JEW C08 C03 C04 119.856 1.50 -JEW C02 C03 C04 120.186 1.54 -JEW C03 C04 C05 118.587 1.50 -JEW C03 C04 C09 120.853 1.50 -JEW C05 C04 C09 120.560 1.50 -JEW C06 C05 C04 121.207 1.50 -JEW C06 C05 H4 119.482 1.50 -JEW C04 C05 H4 119.310 1.50 -JEW C07 C06 C05 120.184 1.50 -JEW C07 C06 H5 119.953 1.50 -JEW C05 C06 H5 119.863 1.50 -JEW C08 C07 C06 120.184 1.50 -JEW C08 C07 H6 119.863 1.50 -JEW C06 C07 H6 119.953 1.50 -JEW C07 C08 C03 119.982 1.50 -JEW C07 C08 H7 119.943 1.50 -JEW C03 C08 H7 120.075 1.50 -JEW C04 C09 N10 113.445 1.50 -JEW C04 C09 H8 108.198 1.50 -JEW C04 C09 H9 108.198 1.50 -JEW N10 C09 H8 108.730 1.50 -JEW N10 C09 H9 108.730 1.50 -JEW H8 C09 H9 107.872 1.50 -JEW C18 N10 C09 125.679 1.50 -JEW C18 N10 C11 108.340 1.50 -JEW C09 N10 C11 125.980 1.50 -JEW N10 C11 C16 107.957 1.50 -JEW N10 C11 C12 130.180 1.50 -JEW C16 C11 C12 121.863 1.50 -JEW C11 C12 C13 119.509 1.58 -JEW C11 C12 H10 121.094 1.50 -JEW C13 C12 H10 119.396 1.50 -JEW C15 C14 C13 120.515 1.50 -JEW C15 C14 H11 119.560 1.50 -JEW C13 C14 H11 119.925 1.50 -JEW C17 C16 C11 106.590 1.50 -JEW C17 C16 C15 134.178 1.50 -JEW C11 C16 C15 119.232 1.50 -JEW C17 C18 N10 109.459 1.50 -JEW C17 C18 H12 125.609 1.50 -JEW N10 C18 H12 124.932 1.50 -JEW C13 C19 C20 129.610 1.50 -JEW C13 C19 N23 120.475 1.50 -JEW C20 C19 N23 109.916 1.50 -JEW C21 N22 N23 110.277 1.50 -JEW C21 N22 H13 127.379 3.00 -JEW N23 N22 H13 122.344 3.00 -JEW C19 N23 N22 105.854 1.50 -JEW C21 N24 H14 119.832 1.50 -JEW C21 N24 H15 119.832 1.50 -JEW H14 N24 H15 120.336 1.50 +JEW C12 C13 C14 119.107 1.50 +JEW C12 C13 C19 120.645 1.50 +JEW C14 C13 C19 120.248 1.59 +JEW C16 C15 C14 118.911 1.50 +JEW C16 C15 H1 120.252 1.50 +JEW C14 C15 H1 120.837 1.50 +JEW C18 C17 C16 107.717 1.50 +JEW C18 C17 H2 126.082 1.50 +JEW C16 C17 H2 126.201 1.50 +JEW C19 C20 C21 107.982 3.00 +JEW C19 C20 H3 126.024 1.50 +JEW C21 C20 H3 125.995 1.50 +JEW C20 C21 N24 131.178 1.50 +JEW C20 C21 N22 106.589 1.50 +JEW N24 C21 N22 122.232 1.50 +JEW N01 C02 C03 180.000 3.00 +JEW C08 C03 C02 119.838 1.68 +JEW C08 C03 C04 120.215 1.50 +JEW C02 C03 C04 119.947 1.81 +JEW C03 C04 C05 118.261 1.50 +JEW C03 C04 C09 122.172 1.87 +JEW C05 C04 C09 119.567 3.00 +JEW C06 C05 C04 121.178 1.50 +JEW C06 C05 H4 119.504 1.50 +JEW C04 C05 H4 119.318 1.50 +JEW C07 C06 C05 120.259 1.50 +JEW C07 C06 H5 119.926 1.50 +JEW C05 C06 H5 119.816 1.50 +JEW C08 C07 C06 120.259 1.50 +JEW C08 C07 H6 119.816 1.50 +JEW C06 C07 H6 119.926 1.50 +JEW C07 C08 C03 119.828 1.50 +JEW C07 C08 H7 120.004 1.50 +JEW C03 C08 H7 120.168 1.50 +JEW C04 C09 N10 113.488 1.55 +JEW C04 C09 H8 108.414 1.50 +JEW C04 C09 H9 108.414 1.50 +JEW N10 C09 H8 108.828 1.50 +JEW N10 C09 H9 108.828 1.50 +JEW H8 C09 H9 107.841 1.50 +JEW C18 N10 C09 125.622 2.04 +JEW C18 N10 C11 108.214 1.50 +JEW C09 N10 C11 126.164 1.50 +JEW N10 C11 C16 107.894 1.50 +JEW N10 C11 C12 130.373 2.15 +JEW C16 C11 C12 121.734 1.50 +JEW C11 C12 C13 119.501 2.56 +JEW C11 C12 H10 120.900 1.50 +JEW C13 C12 H10 119.599 1.50 +JEW C15 C14 C13 121.757 1.50 +JEW C15 C14 H11 118.969 1.50 +JEW C13 C14 H11 119.274 1.50 +JEW C17 C16 C11 106.549 1.50 +JEW C17 C16 C15 134.462 2.47 +JEW C11 C16 C15 118.989 1.50 +JEW C17 C18 N10 109.626 1.50 +JEW C17 C18 H12 125.481 1.83 +JEW N10 C18 H12 124.893 1.50 +JEW C13 C19 C20 129.824 1.52 +JEW C13 C19 N23 120.829 1.90 +JEW C20 C19 N23 109.347 1.50 +JEW C21 N22 N23 110.615 1.50 +JEW C21 N22 H13 126.838 3.00 +JEW N23 N22 H13 122.547 3.00 +JEW C19 N23 N22 105.467 1.50 +JEW C21 N24 H14 119.177 3.00 +JEW C21 N24 H15 119.177 3.00 +JEW H14 N24 H15 121.647 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -197,96 +243,132 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JEW const_21 C11 C12 C13 C14 0.000 10.0 2 -JEW const_73 C12 C13 C14 C15 0.000 10.0 2 -JEW sp2_sp2_1 C12 C13 C19 C20 180.000 5.0 2 -JEW const_sp2_sp2_9 C05 C06 C07 C08 0.000 5.0 2 -JEW const_sp2_sp2_5 C06 C07 C08 C03 0.000 5.0 2 -JEW sp2_sp3_8 C18 N10 C09 C04 -90.000 10.0 6 -JEW const_50 C16 C11 N10 C09 180.000 10.0 2 -JEW const_46 C17 C18 N10 C09 180.000 10.0 2 -JEW const_27 N10 C11 C12 C13 180.000 10.0 2 -JEW const_29 N10 C11 C16 C17 0.000 10.0 2 -JEW const_37 C13 C14 C15 C16 0.000 10.0 2 -JEW const_34 C14 C15 C16 C17 180.000 10.0 2 -JEW const_58 C13 C19 N23 N22 180.000 10.0 2 -JEW const_59 C21 N22 N23 C19 0.000 10.0 2 -JEW const_69 C11 C16 C17 C18 0.000 10.0 2 -JEW const_41 C16 C17 C18 N10 0.000 10.0 2 -JEW const_55 C13 C19 C20 C21 180.000 10.0 2 -JEW const_78 C19 C20 C21 N24 180.000 10.0 2 -JEW const_63 N24 C21 N22 N23 180.000 10.0 2 -JEW sp2_sp2_5 C20 C21 N24 H14 180.000 5.0 2 -JEW other_tor_1 N01 C02 C03 C08 90.000 10.0 1 -JEW const_sp2_sp2_3 C02 C03 C08 C07 180.000 5.0 2 -JEW const_68 C02 C03 C04 C09 0.000 10.0 2 -JEW sp2_sp3_2 C03 C04 C09 N10 -90.000 10.0 6 -JEW const_19 C09 C04 C05 C06 180.000 10.0 2 -JEW const_13 C04 C05 C06 C07 0.000 10.0 2 +JEW const_0 C11 C12 C13 C14 0.000 0.0 1 +JEW const_1 C12 C13 C14 C15 0.000 0.0 1 +JEW sp2_sp2_1 C12 C13 C19 C20 180.000 5.0 2 +JEW const_2 C05 C06 C07 C08 0.000 0.0 1 +JEW const_3 C06 C07 C08 C03 0.000 0.0 1 +JEW sp2_sp3_1 C18 N10 C09 C04 -90.000 20.0 6 +JEW const_4 C16 C11 N10 C09 180.000 0.0 1 +JEW const_5 C17 C18 N10 C09 180.000 0.0 1 +JEW const_6 N10 C11 C12 C13 180.000 0.0 1 +JEW const_7 N10 C11 C16 C17 0.000 0.0 1 +JEW const_8 C13 C14 C15 C16 0.000 0.0 1 +JEW const_9 C14 C15 C16 C17 180.000 0.0 1 +JEW const_10 C13 C19 N23 N22 180.000 0.0 1 +JEW const_11 C21 N22 N23 C19 0.000 0.0 1 +JEW const_12 C11 C16 C17 C18 0.000 0.0 1 +JEW const_13 C16 C17 C18 N10 0.000 0.0 1 +JEW const_14 C13 C19 C20 C21 180.000 0.0 1 +JEW const_15 C19 C20 C21 N24 180.000 0.0 1 +JEW const_16 N24 C21 N22 N23 180.000 0.0 1 +JEW sp2_sp2_2 C20 C21 N24 H14 180.000 5.0 2 +JEW const_17 C02 C03 C08 C07 180.000 0.0 1 +JEW const_18 C02 C03 C04 C09 0.000 0.0 1 +JEW sp2_sp3_2 C03 C04 C09 N10 -90.000 20.0 6 +JEW const_19 C09 C04 C05 C06 180.000 0.0 1 +JEW const_20 C04 C05 C06 C07 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JEW plan-1 C09 0.020 -JEW plan-1 C11 0.020 -JEW plan-1 C12 0.020 -JEW plan-1 C13 0.020 -JEW plan-1 C14 0.020 -JEW plan-1 C15 0.020 -JEW plan-1 C16 0.020 -JEW plan-1 C17 0.020 -JEW plan-1 C18 0.020 -JEW plan-1 C19 0.020 -JEW plan-1 H1 0.020 -JEW plan-1 H10 0.020 -JEW plan-1 H11 0.020 -JEW plan-1 H12 0.020 -JEW plan-1 H2 0.020 -JEW plan-1 N10 0.020 -JEW plan-2 C02 0.020 -JEW plan-2 C03 0.020 -JEW plan-2 C04 0.020 -JEW plan-2 C05 0.020 -JEW plan-2 C06 0.020 -JEW plan-2 C07 0.020 -JEW plan-2 C08 0.020 -JEW plan-2 C09 0.020 -JEW plan-2 H4 0.020 -JEW plan-2 H5 0.020 -JEW plan-2 H6 0.020 -JEW plan-2 H7 0.020 -JEW plan-3 C13 0.020 -JEW plan-3 C19 0.020 -JEW plan-3 C20 0.020 -JEW plan-3 C21 0.020 -JEW plan-3 H13 0.020 -JEW plan-3 H3 0.020 -JEW plan-3 N22 0.020 -JEW plan-3 N23 0.020 -JEW plan-3 N24 0.020 -JEW plan-4 C21 0.020 -JEW plan-4 H14 0.020 -JEW plan-4 H15 0.020 -JEW plan-4 N24 0.020 +JEW plan-1 C11 0.020 +JEW plan-1 C12 0.020 +JEW plan-1 C13 0.020 +JEW plan-1 C14 0.020 +JEW plan-1 C15 0.020 +JEW plan-1 C16 0.020 +JEW plan-1 C17 0.020 +JEW plan-1 C19 0.020 +JEW plan-1 H1 0.020 +JEW plan-1 H10 0.020 +JEW plan-1 H11 0.020 +JEW plan-1 N10 0.020 +JEW plan-2 C02 0.020 +JEW plan-2 C03 0.020 +JEW plan-2 C04 0.020 +JEW plan-2 C05 0.020 +JEW plan-2 C06 0.020 +JEW plan-2 C07 0.020 +JEW plan-2 C08 0.020 +JEW plan-2 C09 0.020 +JEW plan-2 H4 0.020 +JEW plan-2 H5 0.020 +JEW plan-2 H6 0.020 +JEW plan-2 H7 0.020 +JEW plan-3 C09 0.020 +JEW plan-3 C11 0.020 +JEW plan-3 C12 0.020 +JEW plan-3 C15 0.020 +JEW plan-3 C16 0.020 +JEW plan-3 C17 0.020 +JEW plan-3 C18 0.020 +JEW plan-3 H12 0.020 +JEW plan-3 H2 0.020 +JEW plan-3 N10 0.020 +JEW plan-4 C13 0.020 +JEW plan-4 C19 0.020 +JEW plan-4 C20 0.020 +JEW plan-4 C21 0.020 +JEW plan-4 H13 0.020 +JEW plan-4 H3 0.020 +JEW plan-4 N22 0.020 +JEW plan-4 N23 0.020 +JEW plan-4 N24 0.020 +JEW plan-5 C21 0.020 +JEW plan-5 H14 0.020 +JEW plan-5 H15 0.020 +JEW plan-5 N24 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JEW ring-1 C13 YES +JEW ring-1 C15 YES +JEW ring-1 C11 YES +JEW ring-1 C12 YES +JEW ring-1 C14 YES +JEW ring-1 C16 YES +JEW ring-2 C03 YES +JEW ring-2 C04 YES +JEW ring-2 C05 YES +JEW ring-2 C06 YES +JEW ring-2 C07 YES +JEW ring-2 C08 YES +JEW ring-3 C17 YES +JEW ring-3 N10 YES +JEW ring-3 C11 YES +JEW ring-3 C16 YES +JEW ring-3 C18 YES +JEW ring-4 C20 YES +JEW ring-4 C21 YES +JEW ring-4 C19 YES +JEW ring-4 N22 YES +JEW ring-4 N23 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JEW InChI InChI 1.03 InChI=1S/C19H15N5/c20-11-15-3-1-2-4-16(15)12-24-8-7-13-5-6-14(9-18(13)24)17-10-19(21)23-22-17/h1-10H,12H2,(H3,21,22,23) -JEW InChIKey InChI 1.03 BIAUTOGYZPQBHF-UHFFFAOYSA-N -JEW SMILES_CANONICAL CACTVS 3.385 Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccccc4C#N)c3c2 -JEW SMILES CACTVS 3.385 Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccccc4C#N)c3c2 -JEW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1ccc(c(c1)Cn2ccc3c2cc(cc3)c4cc([nH]n4)N)C#N -JEW SMILES "OpenEye OEToolkits" 2.0.7 c1ccc(c(c1)Cn2ccc3c2cc(cc3)c4cc([nH]n4)N)C#N +JEW InChI InChI 1.03 "InChI=1S/C19H15N5/c20-11-15-3-1-2-4-16(15)12-24-8-7-13-5-6-14(9-18(13)24)17-10-19(21)23-22-17/h1-10H,12H2,(H3,21,22,23)" +JEW InChIKey InChI 1.03 BIAUTOGYZPQBHF-UHFFFAOYSA-N +JEW SMILES_CANONICAL CACTVS 3.385 "Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccccc4C#N)c3c2" +JEW SMILES CACTVS 3.385 "Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccccc4C#N)c3c2" +JEW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)Cn2ccc3c2cc(cc3)c4cc([nH]n4)N)C#N" +JEW SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)Cn2ccc3c2cc(cc3)c4cc([nH]n4)N)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JEW acedrg 243 "dictionary generator" -JEW acedrg_database 11 "data source" -JEW rdkit 2017.03.2 "Chemoinformatics tool" -JEW refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JEW acedrg 326 "dictionary generator" +JEW acedrg_database 12 "data source" +JEW rdkit 2023.03.3 "Chemoinformatics tool" +JEW servalcat 0.4.120 'optimization tool' diff --git a/j/JF8.cif b/j/JF8.cif index bd34157ab..43b2acbbe 100644 --- a/j/JF8.cif +++ b/j/JF8.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,83 +7,116 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JF8 JF8 5-azanyl-3-(1~{H}-indol-6-yl)-1~{H}-pyrazole-4-carbonitrile NON-POLYMER 26 17 . -# +JF8 JF8 "5-azanyl-3-(1~{H}-indol-6-yl)-1~{H}-pyrazole-4-carbonitrile" NON-POLYMER 26 17 . + data_comp_JF8 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JF8 C10 C CR56 0 -23.111 21.281 -11.414 -JF8 C13 C CR15 0 -25.347 21.223 -10.954 -JF8 C15 C CR5 0 -19.759 17.744 -12.333 -JF8 N01 N NH2 0 -17.531 16.916 -13.084 -JF8 C02 C CR5 0 -18.538 17.821 -13.006 -JF8 N03 N NR5 0 -18.503 19.020 -13.614 -JF8 N04 N NRD5 0 -19.639 19.721 -13.372 -JF8 C05 C CR5 0 -20.403 18.948 -12.585 -JF8 C06 C CR6 0 -21.718 19.475 -12.170 -JF8 C07 C CR16 0 -22.829 18.630 -12.151 -JF8 C08 C CR16 0 -24.073 19.086 -11.769 -JF8 C09 C CR56 0 -24.239 20.429 -11.391 -JF8 N11 N NR5 0 -23.529 22.528 -11.006 -JF8 C12 C CR15 0 -24.870 22.478 -10.734 -JF8 C14 C CR16 0 -21.860 20.813 -11.797 -JF8 C16 C CSP 0 -20.213 16.647 -11.554 -JF8 N17 N NSP 0 -20.577 15.733 -10.961 -JF8 H1 H H 0 -26.239 20.930 -10.839 -JF8 H2 H H 0 -17.662 16.095 -12.813 -JF8 H3 H H 0 -16.754 17.155 -13.406 -JF8 H4 H H 0 -17.853 19.343 -14.113 -JF8 H5 H H 0 -22.732 17.734 -12.400 -JF8 H6 H H 0 -24.812 18.505 -11.761 -JF8 H7 H H 0 -23.014 23.250 -10.931 -JF8 H8 H H 0 -25.382 23.211 -10.439 -JF8 H9 H H 0 -21.115 21.381 -11.811 +JF8 C10 C1 C CR56 0 -2.117 -0.086 0.674 +JF8 C13 C2 C CR15 0 -4.238 -0.217 -0.138 +JF8 C15 C3 C CR5 0 2.444 0.150 0.376 +JF8 N01 N1 N NH2 0 4.936 0.278 0.157 +JF8 C02 C4 C CR5 0 3.668 0.201 -0.297 +JF8 N03 N2 N NH1 0 3.359 0.158 -1.610 +JF8 N04 N3 N N20 0 2.022 0.083 -1.797 +JF8 C05 C5 C CR5 0 1.433 0.076 -0.586 +JF8 C06 C6 C CR6 0 -0.045 -0.002 -0.539 +JF8 C07 C7 C CR16 0 -0.815 -0.070 -1.744 +JF8 C08 C8 C CR16 0 -2.185 -0.143 -1.740 +JF8 C09 C9 C CR56 0 -2.866 -0.152 -0.519 +JF8 N11 N4 N NH1 0 -3.011 -0.110 1.722 +JF8 C12 C10 C CR15 0 -4.278 -0.189 1.217 +JF8 C14 C11 C CR16 0 -0.727 -0.012 0.662 +JF8 C16 C12 C CSP 0 2.364 0.174 1.797 +JF8 N17 N5 N NSP 0 2.300 0.193 2.937 +JF8 H1 H1 H H 0 -4.980 -0.270 -0.723 +JF8 H2 H2 H H 0 5.089 0.304 1.017 +JF8 H3 H3 H H 0 5.598 0.302 -0.413 +JF8 H4 H4 H H 0 3.934 0.176 -2.278 +JF8 H5 H5 H H 0 -0.375 -0.065 -2.574 +JF8 H6 H6 H H 0 -2.665 -0.187 -2.547 +JF8 H7 H7 H H 0 -2.801 -0.080 2.571 +JF8 H8 H8 H H 0 -5.063 -0.219 1.749 +JF8 H9 H9 H H 0 -0.249 0.032 1.471 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JF8 C10 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>} +JF8 C13 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){2|C<3>,2|H<1>} +JF8 C15 C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(CN){1|H<1>,2|C<3>} +JF8 N01 N(C[5a]C[5a]N[5a])(H)2 +JF8 C02 C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NHH){1|C<3>} +JF8 N03 N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H){1|C<2>,1|C<3>} +JF8 N04 N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|C<2>,1|N<3>,2|C<3>} +JF8 C05 C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,2|C<3>,3|H<1>} +JF8 C06 C[6a](C[5a]C[5a]N[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H){1|C<2>,1|H<1>,2|C<3>,2|N<3>} +JF8 C07 C[6a](C[6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +JF8 C08 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +JF8 C09 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,4|H<1>} +JF8 N11 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>} +JF8 C12 C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>} +JF8 C14 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[5a]C[6a])(H){1|N<2>,2|H<1>,4|C<3>} +JF8 C16 C(C[5a]C[5a]2)(N) +JF8 N17 N(CC[5a]) +JF8 H1 H(C[5a]C[5a,6a]C[5a]) +JF8 H2 H(NC[5a]H) +JF8 H3 H(NC[5a]H) +JF8 H4 H(N[5a]C[5a]N[5a]) +JF8 H5 H(C[6a]C[6a]2) +JF8 H6 H(C[6a]C[5a,6a]C[6a]) +JF8 H7 H(N[5a]C[5a,6a]C[5a]) +JF8 H8 H(C[5a]C[5a]N[5a]) +JF8 H9 H(C[6a]C[5a,6a]C[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JF8 N01 C02 SINGLE n 1.357 0.0178 1.357 0.0178 -JF8 C02 N03 SINGLE y 1.342 0.0116 1.342 0.0116 -JF8 C15 C02 DOUBLE y 1.408 0.0200 1.408 0.0200 -JF8 N03 N04 SINGLE y 1.352 0.0100 1.352 0.0100 -JF8 C15 C16 SINGLE n 1.420 0.0100 1.420 0.0100 -JF8 C15 C05 SINGLE y 1.399 0.0200 1.399 0.0200 -JF8 C16 N17 TRIPLE n 1.149 0.0200 1.149 0.0200 -JF8 N04 C05 DOUBLE y 1.340 0.0100 1.340 0.0100 -JF8 C05 C06 SINGLE n 1.473 0.0100 1.473 0.0100 -JF8 C06 C07 DOUBLE y 1.391 0.0100 1.391 0.0100 -JF8 C06 C14 SINGLE y 1.391 0.0100 1.391 0.0100 -JF8 C07 C08 SINGLE y 1.373 0.0102 1.373 0.0102 -JF8 C10 C14 DOUBLE y 1.387 0.0100 1.387 0.0100 -JF8 C08 C09 DOUBLE y 1.401 0.0100 1.401 0.0100 -JF8 C10 C09 SINGLE y 1.414 0.0100 1.414 0.0100 -JF8 C10 N11 SINGLE y 1.377 0.0100 1.377 0.0100 -JF8 C13 C09 SINGLE y 1.431 0.0100 1.431 0.0100 -JF8 N11 C12 SINGLE y 1.369 0.0100 1.369 0.0100 -JF8 C13 C12 DOUBLE y 1.360 0.0100 1.360 0.0100 -JF8 C13 H1 SINGLE n 1.082 0.0130 0.946 0.0173 -JF8 N01 H2 SINGLE n 1.016 0.0100 0.874 0.0200 -JF8 N01 H3 SINGLE n 1.016 0.0100 0.874 0.0200 -JF8 N03 H4 SINGLE n 1.016 0.0100 0.881 0.0200 -JF8 C07 H5 SINGLE n 1.082 0.0130 0.935 0.0100 -JF8 C08 H6 SINGLE n 1.082 0.0130 0.940 0.0143 -JF8 N11 H7 SINGLE n 1.016 0.0100 0.890 0.0200 -JF8 C12 H8 SINGLE n 1.082 0.0130 0.941 0.0154 -JF8 C14 H9 SINGLE n 1.082 0.0130 0.937 0.0100 +JF8 N01 C02 SINGLE n 1.346 0.0200 1.346 0.0200 +JF8 C02 N03 SINGLE y 1.352 0.0100 1.352 0.0100 +JF8 C15 C02 DOUBLE y 1.408 0.0200 1.408 0.0200 +JF8 N03 N04 SINGLE y 1.349 0.0148 1.349 0.0148 +JF8 C15 C16 SINGLE n 1.422 0.0102 1.422 0.0102 +JF8 C15 C05 SINGLE y 1.384 0.0166 1.384 0.0166 +JF8 C16 N17 TRIPLE n 1.142 0.0107 1.142 0.0107 +JF8 N04 C05 DOUBLE y 1.337 0.0141 1.337 0.0141 +JF8 C05 C06 SINGLE n 1.469 0.0100 1.469 0.0100 +JF8 C06 C07 DOUBLE y 1.414 0.0178 1.414 0.0178 +JF8 C06 C14 SINGLE y 1.372 0.0170 1.372 0.0170 +JF8 C07 C08 SINGLE y 1.371 0.0121 1.371 0.0121 +JF8 C10 C14 DOUBLE y 1.393 0.0108 1.393 0.0108 +JF8 C08 C09 DOUBLE y 1.400 0.0136 1.400 0.0136 +JF8 C10 C09 SINGLE y 1.412 0.0103 1.412 0.0103 +JF8 C10 N11 SINGLE y 1.377 0.0100 1.377 0.0100 +JF8 C13 C09 SINGLE y 1.425 0.0100 1.425 0.0100 +JF8 N11 C12 SINGLE y 1.367 0.0100 1.367 0.0100 +JF8 C13 C12 DOUBLE y 1.356 0.0100 1.356 0.0100 +JF8 C13 H1 SINGLE n 1.085 0.0150 0.946 0.0155 +JF8 N01 H2 SINGLE n 1.013 0.0120 0.874 0.0200 +JF8 N01 H3 SINGLE n 1.013 0.0120 0.874 0.0200 +JF8 N03 H4 SINGLE n 1.013 0.0120 0.881 0.0200 +JF8 C07 H5 SINGLE n 1.085 0.0150 0.940 0.0101 +JF8 C08 H6 SINGLE n 1.085 0.0150 0.940 0.0139 +JF8 N11 H7 SINGLE n 1.013 0.0120 0.875 0.0200 +JF8 C12 H8 SINGLE n 1.085 0.0150 0.949 0.0200 +JF8 C14 H9 SINGLE n 1.085 0.0150 0.942 0.0103 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -92,50 +124,51 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JF8 C14 C10 C09 121.964 1.50 -JF8 C14 C10 N11 130.753 1.50 -JF8 C09 C10 N11 107.283 1.50 -JF8 C09 C13 C12 106.920 1.50 -JF8 C09 C13 H1 126.486 1.50 -JF8 C12 C13 H1 126.594 1.50 -JF8 C02 C15 C16 125.200 2.00 -JF8 C02 C15 C05 108.896 3.00 -JF8 C16 C15 C05 125.904 2.48 -JF8 C02 N01 H2 119.832 1.50 -JF8 C02 N01 H3 119.832 1.50 -JF8 H2 N01 H3 120.336 1.50 -JF8 N01 C02 N03 123.588 1.50 -JF8 N01 C02 C15 130.132 1.60 -JF8 N03 C02 C15 106.281 2.30 -JF8 C02 N03 N04 108.785 1.50 -JF8 C02 N03 H4 128.125 3.00 -JF8 N04 N03 H4 123.091 3.00 -JF8 N03 N04 C05 104.362 1.50 -JF8 C15 C05 N04 111.677 3.00 -JF8 C15 C05 C06 131.090 2.53 -JF8 N04 C05 C06 117.233 1.50 -JF8 C05 C06 C07 120.142 1.50 -JF8 C05 C06 C14 120.089 1.61 -JF8 C07 C06 C14 119.769 1.64 -JF8 C06 C07 C08 120.609 1.50 -JF8 C06 C07 H5 119.878 1.50 -JF8 C08 C07 H5 119.513 1.50 -JF8 C07 C08 C09 119.300 1.50 -JF8 C07 C08 H6 120.712 1.50 -JF8 C09 C08 H6 119.988 1.50 -JF8 C08 C09 C10 118.762 1.50 -JF8 C08 C09 C13 134.447 1.50 -JF8 C10 C09 C13 106.791 1.50 -JF8 C10 N11 C12 108.923 1.50 -JF8 C10 N11 H7 125.696 1.60 -JF8 C12 N11 H7 125.381 2.15 -JF8 N11 C12 C13 110.083 1.50 -JF8 N11 C12 H8 124.530 1.59 -JF8 C13 C12 H8 125.387 1.67 -JF8 C06 C14 C10 119.603 1.58 -JF8 C06 C14 H9 119.349 1.50 -JF8 C10 C14 H9 121.047 1.50 -JF8 C15 C16 N17 178.257 1.50 +JF8 C14 C10 C09 121.755 1.50 +JF8 C14 C10 N11 130.914 1.53 +JF8 C09 C10 N11 107.330 1.50 +JF8 C09 C13 C12 107.131 1.50 +JF8 C09 C13 H1 126.316 1.50 +JF8 C12 C13 H1 126.554 1.50 +JF8 C02 C15 C16 125.777 3.00 +JF8 C02 C15 C05 109.347 3.00 +JF8 C16 C15 C05 124.876 3.00 +JF8 C02 N01 H2 119.669 1.50 +JF8 C02 N01 H3 119.669 1.50 +JF8 H2 N01 H3 120.661 3.00 +JF8 N01 C02 N03 123.169 1.50 +JF8 N01 C02 C15 131.349 1.50 +JF8 N03 C02 C15 105.482 1.50 +JF8 C02 N03 N04 109.898 1.50 +JF8 C02 N03 H4 126.273 1.50 +JF8 N04 N03 H4 123.829 3.00 +JF8 N03 N04 C05 104.750 1.50 +JF8 C15 C05 N04 110.522 3.00 +JF8 C15 C05 C06 130.968 3.00 +JF8 N04 C05 C06 118.509 1.90 +JF8 C05 C06 C07 120.237 1.59 +JF8 C05 C06 C14 120.634 1.50 +JF8 C07 C06 C14 119.129 1.50 +JF8 C06 C07 C08 121.779 1.50 +JF8 C06 C07 H5 119.263 1.50 +JF8 C08 C07 H5 118.958 1.50 +JF8 C07 C08 C09 118.933 1.50 +JF8 C07 C08 H6 120.826 1.50 +JF8 C09 C08 H6 120.241 1.50 +JF8 C08 C09 C10 118.880 1.50 +JF8 C08 C09 C13 134.549 2.47 +JF8 C10 C09 C13 106.571 1.50 +JF8 C10 N11 C12 108.877 1.50 +JF8 C10 N11 H7 125.552 3.00 +JF8 C12 N11 H7 125.571 3.00 +JF8 N11 C12 C13 110.092 1.50 +JF8 N11 C12 H8 124.170 3.00 +JF8 C13 C12 H8 125.738 3.00 +JF8 C06 C14 C10 119.523 2.56 +JF8 C06 C14 H9 119.588 1.50 +JF8 C10 C14 H9 120.889 1.50 +JF8 C15 C16 N17 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -146,76 +179,106 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JF8 const_33 C08 C09 C10 C14 0.000 10.0 2 -JF8 const_55 C14 C10 N11 C12 180.000 10.0 2 -JF8 const_13 C09 C10 C14 C06 0.000 10.0 2 -JF8 const_29 C07 C08 C09 C10 0.000 10.0 2 -JF8 const_45 C13 C12 N11 C10 0.000 10.0 2 -JF8 const_39 C08 C09 C13 C12 180.000 10.0 2 -JF8 const_41 N11 C12 C13 C09 0.000 10.0 2 -JF8 other_tor_1 N17 C16 C15 C02 90.000 10.0 1 -JF8 const_sp2_sp2_4 N01 C02 C15 C16 0.000 5.0 2 -JF8 const_50 N04 C05 C15 C16 180.000 10.0 2 -JF8 sp2_sp2_1 N03 C02 N01 H2 180.000 5.0 2 -JF8 const_sp2_sp2_7 N01 C02 N03 N04 180.000 5.0 2 -JF8 const_sp2_sp2_9 C02 N03 N04 C05 0.000 5.0 2 -JF8 const_11 C15 C05 N04 N03 0.000 10.0 2 -JF8 sp2_sp2_5 C15 C05 C06 C07 180.000 5.0 2 -JF8 const_19 C05 C06 C14 C10 180.000 10.0 2 -JF8 const_23 C05 C06 C07 C08 180.000 10.0 2 -JF8 const_25 C06 C07 C08 C09 0.000 10.0 2 +JF8 const_0 C08 C09 C10 C14 0.000 0.0 1 +JF8 const_1 C14 C10 N11 C12 180.000 0.0 1 +JF8 const_2 C09 C10 C14 C06 0.000 0.0 1 +JF8 const_3 C07 C08 C09 C10 0.000 0.0 1 +JF8 const_4 C13 C12 N11 C10 0.000 0.0 1 +JF8 const_5 C08 C09 C13 C12 180.000 0.0 1 +JF8 const_6 N11 C12 C13 C09 0.000 0.0 1 +JF8 const_7 N01 C02 C15 C16 0.000 0.0 1 +JF8 const_8 N04 C05 C15 C16 180.000 0.0 1 +JF8 sp2_sp2_1 N03 C02 N01 H2 180.000 5.0 2 +JF8 const_9 N01 C02 N03 N04 180.000 0.0 1 +JF8 const_10 C02 N03 N04 C05 0.000 0.0 1 +JF8 const_11 C15 C05 N04 N03 0.000 0.0 1 +JF8 sp2_sp2_2 C15 C05 C06 C07 180.000 5.0 2 +JF8 const_12 C05 C06 C14 C10 180.000 0.0 1 +JF8 const_13 C05 C06 C07 C08 180.000 0.0 1 +JF8 const_14 C06 C07 C08 C09 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JF8 plan-1 C05 0.020 -JF8 plan-1 C06 0.020 -JF8 plan-1 C07 0.020 -JF8 plan-1 C08 0.020 -JF8 plan-1 C09 0.020 -JF8 plan-1 C10 0.020 -JF8 plan-1 C12 0.020 -JF8 plan-1 C13 0.020 -JF8 plan-1 C14 0.020 -JF8 plan-1 H1 0.020 -JF8 plan-1 H5 0.020 -JF8 plan-1 H6 0.020 -JF8 plan-1 H7 0.020 -JF8 plan-1 H8 0.020 -JF8 plan-1 H9 0.020 -JF8 plan-1 N11 0.020 -JF8 plan-2 C02 0.020 -JF8 plan-2 C05 0.020 -JF8 plan-2 C06 0.020 -JF8 plan-2 C15 0.020 -JF8 plan-2 C16 0.020 -JF8 plan-2 H4 0.020 -JF8 plan-2 N01 0.020 -JF8 plan-2 N03 0.020 -JF8 plan-2 N04 0.020 -JF8 plan-3 C02 0.020 -JF8 plan-3 H2 0.020 -JF8 plan-3 H3 0.020 -JF8 plan-3 N01 0.020 +JF8 plan-1 C05 0.020 +JF8 plan-1 C06 0.020 +JF8 plan-1 C07 0.020 +JF8 plan-1 C08 0.020 +JF8 plan-1 C09 0.020 +JF8 plan-1 C10 0.020 +JF8 plan-1 C13 0.020 +JF8 plan-1 C14 0.020 +JF8 plan-1 H5 0.020 +JF8 plan-1 H6 0.020 +JF8 plan-1 H9 0.020 +JF8 plan-1 N11 0.020 +JF8 plan-2 C08 0.020 +JF8 plan-2 C09 0.020 +JF8 plan-2 C10 0.020 +JF8 plan-2 C12 0.020 +JF8 plan-2 C13 0.020 +JF8 plan-2 C14 0.020 +JF8 plan-2 H1 0.020 +JF8 plan-2 H7 0.020 +JF8 plan-2 H8 0.020 +JF8 plan-2 N11 0.020 +JF8 plan-3 C02 0.020 +JF8 plan-3 C05 0.020 +JF8 plan-3 C06 0.020 +JF8 plan-3 C15 0.020 +JF8 plan-3 C16 0.020 +JF8 plan-3 H4 0.020 +JF8 plan-3 N01 0.020 +JF8 plan-3 N03 0.020 +JF8 plan-3 N04 0.020 +JF8 plan-4 C02 0.020 +JF8 plan-4 H2 0.020 +JF8 plan-4 H3 0.020 +JF8 plan-4 N01 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JF8 ring-1 C10 YES +JF8 ring-1 C06 YES +JF8 ring-1 C07 YES +JF8 ring-1 C08 YES +JF8 ring-1 C09 YES +JF8 ring-1 C14 YES +JF8 ring-2 C10 YES +JF8 ring-2 C13 YES +JF8 ring-2 C09 YES +JF8 ring-2 N11 YES +JF8 ring-2 C12 YES +JF8 ring-3 C15 YES +JF8 ring-3 C02 YES +JF8 ring-3 N03 YES +JF8 ring-3 N04 YES +JF8 ring-3 C05 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JF8 InChI InChI 1.03 InChI=1S/C12H9N5/c13-6-9-11(16-17-12(9)14)8-2-1-7-3-4-15-10(7)5-8/h1-5,15H,(H3,14,16,17) -JF8 InChIKey InChI 1.03 ALVYLOVBZSBJDI-UHFFFAOYSA-N -JF8 SMILES_CANONICAL CACTVS 3.385 Nc1[nH]nc(c2ccc3cc[nH]c3c2)c1C#N -JF8 SMILES CACTVS 3.385 Nc1[nH]nc(c2ccc3cc[nH]c3c2)c1C#N -JF8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(cc2c1cc[nH]2)c3c(c([nH]n3)N)C#N -JF8 SMILES "OpenEye OEToolkits" 2.0.7 c1cc(cc2c1cc[nH]2)c3c(c([nH]n3)N)C#N +JF8 InChI InChI 1.03 "InChI=1S/C12H9N5/c13-6-9-11(16-17-12(9)14)8-2-1-7-3-4-15-10(7)5-8/h1-5,15H,(H3,14,16,17)" +JF8 InChIKey InChI 1.03 ALVYLOVBZSBJDI-UHFFFAOYSA-N +JF8 SMILES_CANONICAL CACTVS 3.385 "Nc1[nH]nc(c2ccc3cc[nH]c3c2)c1C#N" +JF8 SMILES CACTVS 3.385 "Nc1[nH]nc(c2ccc3cc[nH]c3c2)c1C#N" +JF8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc2c1cc[nH]2)c3c(c([nH]n3)N)C#N" +JF8 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc2c1cc[nH]2)c3c(c([nH]n3)N)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JF8 acedrg 243 "dictionary generator" -JF8 acedrg_database 11 "data source" -JF8 rdkit 2017.03.2 "Chemoinformatics tool" -JF8 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JF8 acedrg 326 "dictionary generator" +JF8 acedrg_database 12 "data source" +JF8 rdkit 2023.03.3 "Chemoinformatics tool" +JF8 servalcat 0.4.120 'optimization tool' diff --git a/j/JFB.cif b/j/JFB.cif index ee8ad774a..c748f1ea0 100644 --- a/j/JFB.cif +++ b/j/JFB.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,108 +7,153 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JFB JFB 5-azanyl-3-[1-(pyridin-4-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile NON-POLYMER 38 24 . -# +JFB JFB "5-azanyl-3-[1-(pyridin-4-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile" NON-POLYMER 38 24 . + data_comp_JFB -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JFB C10 C CR16 0 -22.822 18.247 -12.239 -JFB C13 C CR56 0 -23.448 20.764 -11.273 -JFB C17 C CR6 0 -22.684 23.248 -9.184 -JFB C21 C CR16 0 -20.729 23.137 -7.817 -JFB C22 C CR16 0 -21.311 23.077 -9.068 -JFB C24 C CR15 0 -25.646 20.352 -10.809 -JFB N01 N NH2 0 -17.351 17.367 -13.312 -JFB C02 C CR5 0 -18.478 18.110 -13.170 -JFB N03 N NR5 0 -18.636 19.326 -13.725 -JFB N04 N NRD5 0 -19.855 19.841 -13.427 -JFB C05 C CR5 0 -20.472 18.931 -12.658 -JFB C06 C CR5 0 -19.655 17.827 -12.475 -JFB C07 C CSP 0 -19.929 16.646 -11.736 -JFB N08 N NSP 0 -20.147 15.671 -11.168 -JFB C09 C CR6 0 -21.837 19.237 -12.191 -JFB C11 C CR16 0 -24.109 18.494 -11.812 -JFB C12 C CR56 0 -24.446 19.765 -11.319 -JFB C14 C CR16 0 -22.153 20.507 -11.703 -JFB N15 N NT 0 -24.028 21.906 -10.758 -JFB C16 C CH2 0 -23.370 23.187 -10.525 -JFB C18 C CR16 0 -23.405 23.467 -8.018 -JFB C19 C CR16 0 -22.736 23.511 -6.810 -JFB N20 N NRD6 0 -21.415 23.350 -6.691 -JFB C23 C CR15 0 -25.363 21.637 -10.478 -JFB H1 H H 0 -22.606 17.398 -12.566 -JFB H2 H H 0 -19.795 23.021 -7.751 -JFB H3 H H 0 -20.781 22.923 -9.836 -JFB H4 H H 0 -26.479 19.926 -10.719 -JFB H5 H H 0 -17.311 16.568 -12.961 -JFB H6 H H 0 -16.670 17.690 -13.754 -JFB H7 H H 0 -18.054 19.762 -14.222 -JFB H8 H H 0 -24.762 17.819 -11.849 -JFB H9 H H 0 -21.491 21.169 -11.672 -JFB H10 H H 0 -22.710 23.340 -11.231 -JFB H11 H H 0 -24.038 23.902 -10.576 -JFB H12 H H 0 -24.342 23.587 -8.050 -JFB H13 H H 0 -23.236 23.662 -6.026 -JFB H14 H H 0 -25.962 22.253 -10.122 +JFB C10 C1 C CR16 0 1.707 2.058 0.639 +JFB C13 C2 C CR56 0 -0.397 0.521 1.523 +JFB C17 C3 C CR6 0 -2.848 -1.580 0.706 +JFB C21 C4 C CR16 0 -3.073 -2.295 -1.563 +JFB C22 C5 C CR16 0 -2.286 -2.125 -0.439 +JFB C24 C6 C CR15 0 -1.419 2.126 2.771 +JFB N01 N1 N NH2 0 5.336 -0.456 -2.961 +JFB C02 C7 C CR5 0 4.317 -0.424 -2.079 +JFB N03 N2 N NH1 0 3.749 -1.539 -1.569 +JFB N04 N3 N N20 0 2.754 -1.232 -0.706 +JFB C05 C8 C CR5 0 2.644 0.110 -0.667 +JFB C06 C9 C CR5 0 3.635 0.645 -1.490 +JFB C07 C10 C CSP 0 3.935 2.002 -1.794 +JFB N08 N4 N NSP 0 4.175 3.092 -2.038 +JFB C09 C11 C CR6 0 1.630 0.694 0.239 +JFB C11 C12 C CR16 0 0.782 2.632 1.471 +JFB C12 C13 C CR56 0 -0.296 1.867 1.927 +JFB C14 C14 C CR16 0 0.552 -0.055 0.683 +JFB N15 N5 N NH0 0 -1.538 -0.006 2.105 +JFB C16 C15 C CH2 0 -2.041 -1.368 1.965 +JFB C18 C16 C CR16 0 -4.188 -1.227 0.651 +JFB C19 C17 C CR16 0 -4.894 -1.434 -0.518 +JFB N20 N6 N N20 0 -4.360 -1.959 -1.620 +JFB C23 C18 C CR15 0 -2.140 0.983 2.855 +JFB H1 H1 H H 0 2.431 2.581 0.349 +JFB H2 H2 H H 0 -2.678 -2.668 -2.333 +JFB H3 H3 H H 0 -1.381 -2.379 -0.451 +JFB H4 H4 H H 0 -1.621 2.942 3.194 +JFB H5 H5 H H 0 5.671 0.291 -3.264 +JFB H6 H6 H H 0 5.655 -1.226 -3.225 +JFB H7 H7 H H 0 3.980 -2.368 -1.755 +JFB H8 H8 H H 0 0.864 3.532 1.731 +JFB H9 H9 H H 0 0.473 -0.956 0.421 +JFB H10 H10 H H 0 -2.601 -1.579 2.740 +JFB H11 H11 H H 0 -1.283 -1.988 1.969 +JFB H12 H12 H H 0 -4.613 -0.853 1.402 +JFB H13 H13 H H 0 -5.805 -1.191 -0.540 +JFB H14 H14 H H 0 -2.927 0.875 3.347 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JFB C10 C[6a](C[6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +JFB C13 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>} +JFB C17 C[6a](C[6a]C[6a]H)2(CN[5a]HH){1|N<2>,2|H<1>} +JFB C21 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +JFB C22 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +JFB C24 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>} +JFB N01 N(C[5a]C[5a]N[5a])(H)2 +JFB C02 C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NHH){1|C<3>} +JFB N03 N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H){1|C<2>,1|C<3>} +JFB N04 N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|C<2>,1|N<3>,2|C<3>} +JFB C05 C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,2|C<3>,3|H<1>} +JFB C06 C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(CN){1|H<1>,2|C<3>} +JFB C07 C(C[5a]C[5a]2)(N) +JFB N08 N(CC[5a]) +JFB C09 C[6a](C[5a]C[5a]N[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H){1|C<2>,1|H<1>,2|C<3>,2|N<3>} +JFB C11 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +JFB C12 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>} +JFB C14 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[5a]C[6a])(H){1|C<4>,1|H<1>,1|N<2>,4|C<3>} +JFB N15 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH){2|C<3>,2|H<1>} +JFB C16 C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2 +JFB C18 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +JFB C19 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +JFB N20 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +JFB C23 C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>} +JFB H1 H(C[6a]C[6a]2) +JFB H2 H(C[6a]C[6a]N[6a]) +JFB H3 H(C[6a]C[6a]2) +JFB H4 H(C[5a]C[5a,6a]C[5a]) +JFB H5 H(NC[5a]H) +JFB H6 H(NC[5a]H) +JFB H7 H(N[5a]C[5a]N[5a]) +JFB H8 H(C[6a]C[5a,6a]C[6a]) +JFB H9 H(C[6a]C[5a,6a]C[6a]) +JFB H10 H(CC[6a]N[5a]H) +JFB H11 H(CC[6a]N[5a]H) +JFB H12 H(C[6a]C[6a]2) +JFB H13 H(C[6a]C[6a]N[6a]) +JFB H14 H(C[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JFB N01 C02 SINGLE n 1.357 0.0178 1.357 0.0178 -JFB C02 N03 SINGLE y 1.342 0.0116 1.342 0.0116 -JFB C02 C06 DOUBLE y 1.408 0.0200 1.408 0.0200 -JFB N03 N04 SINGLE y 1.352 0.0100 1.352 0.0100 -JFB C07 N08 TRIPLE n 1.149 0.0200 1.149 0.0200 -JFB C06 C07 SINGLE n 1.420 0.0100 1.420 0.0100 -JFB C05 C06 SINGLE y 1.399 0.0200 1.399 0.0200 -JFB N04 C05 DOUBLE y 1.340 0.0100 1.340 0.0100 -JFB C05 C09 SINGLE n 1.473 0.0100 1.473 0.0100 -JFB C10 C09 DOUBLE y 1.391 0.0100 1.391 0.0100 -JFB C09 C14 SINGLE y 1.391 0.0100 1.391 0.0100 -JFB C10 C11 SINGLE y 1.373 0.0102 1.373 0.0102 -JFB C13 C14 DOUBLE y 1.387 0.0100 1.387 0.0100 -JFB C11 C12 DOUBLE y 1.401 0.0100 1.401 0.0100 -JFB C13 C12 SINGLE y 1.412 0.0100 1.412 0.0100 -JFB C13 N15 SINGLE y 1.381 0.0100 1.381 0.0100 -JFB C24 C12 SINGLE y 1.431 0.0170 1.431 0.0170 -JFB N15 C16 SINGLE n 1.459 0.0100 1.459 0.0100 -JFB C17 C16 SINGLE n 1.508 0.0100 1.508 0.0100 -JFB N15 C23 SINGLE y 1.390 0.0166 1.390 0.0166 -JFB C24 C23 DOUBLE y 1.356 0.0149 1.356 0.0149 -JFB C17 C22 SINGLE y 1.385 0.0100 1.385 0.0100 -JFB C21 C22 DOUBLE y 1.378 0.0103 1.378 0.0103 -JFB C17 C18 DOUBLE y 1.385 0.0100 1.385 0.0100 -JFB C21 N20 SINGLE y 1.331 0.0107 1.331 0.0107 -JFB C18 C19 SINGLE y 1.378 0.0103 1.378 0.0103 -JFB C19 N20 DOUBLE y 1.331 0.0107 1.331 0.0107 -JFB C10 H1 SINGLE n 1.082 0.0130 0.935 0.0100 -JFB C21 H2 SINGLE n 1.082 0.0130 0.943 0.0162 -JFB C22 H3 SINGLE n 1.082 0.0130 0.945 0.0100 -JFB C24 H4 SINGLE n 1.082 0.0130 0.939 0.0147 -JFB N01 H5 SINGLE n 1.016 0.0100 0.874 0.0200 -JFB N01 H6 SINGLE n 1.016 0.0100 0.874 0.0200 -JFB N03 H7 SINGLE n 1.016 0.0100 0.881 0.0200 -JFB C11 H8 SINGLE n 1.082 0.0130 0.940 0.0143 -JFB C14 H9 SINGLE n 1.082 0.0130 0.937 0.0100 -JFB C16 H10 SINGLE n 1.089 0.0100 0.979 0.0121 -JFB C16 H11 SINGLE n 1.089 0.0100 0.979 0.0121 -JFB C18 H12 SINGLE n 1.082 0.0130 0.945 0.0100 -JFB C19 H13 SINGLE n 1.082 0.0130 0.943 0.0162 -JFB C23 H14 SINGLE n 1.082 0.0130 0.930 0.0100 +JFB N01 C02 SINGLE n 1.346 0.0200 1.346 0.0200 +JFB C02 N03 SINGLE y 1.352 0.0100 1.352 0.0100 +JFB C02 C06 DOUBLE y 1.408 0.0200 1.408 0.0200 +JFB N03 N04 SINGLE y 1.349 0.0148 1.349 0.0148 +JFB C07 N08 TRIPLE n 1.142 0.0107 1.142 0.0107 +JFB C06 C07 SINGLE n 1.422 0.0102 1.422 0.0102 +JFB C05 C06 SINGLE y 1.384 0.0166 1.384 0.0166 +JFB N04 C05 DOUBLE y 1.337 0.0141 1.337 0.0141 +JFB C05 C09 SINGLE n 1.469 0.0100 1.469 0.0100 +JFB C10 C09 DOUBLE y 1.414 0.0178 1.414 0.0178 +JFB C09 C14 SINGLE y 1.372 0.0170 1.372 0.0170 +JFB C10 C11 SINGLE y 1.371 0.0121 1.371 0.0121 +JFB C13 C14 DOUBLE y 1.391 0.0100 1.391 0.0100 +JFB C11 C12 DOUBLE y 1.400 0.0136 1.400 0.0136 +JFB C13 C12 SINGLE y 1.410 0.0100 1.410 0.0100 +JFB C13 N15 SINGLE y 1.382 0.0100 1.382 0.0100 +JFB C24 C12 SINGLE y 1.430 0.0125 1.430 0.0125 +JFB N15 C16 SINGLE n 1.457 0.0100 1.457 0.0100 +JFB C17 C16 SINGLE n 1.508 0.0100 1.508 0.0100 +JFB N15 C23 SINGLE y 1.379 0.0100 1.379 0.0100 +JFB C24 C23 DOUBLE y 1.355 0.0117 1.355 0.0117 +JFB C17 C22 SINGLE y 1.386 0.0116 1.386 0.0116 +JFB C21 C22 DOUBLE y 1.382 0.0100 1.382 0.0100 +JFB C17 C18 DOUBLE y 1.386 0.0116 1.386 0.0116 +JFB C21 N20 SINGLE y 1.332 0.0156 1.332 0.0156 +JFB C18 C19 SINGLE y 1.382 0.0100 1.382 0.0100 +JFB C19 N20 DOUBLE y 1.332 0.0156 1.332 0.0156 +JFB C10 H1 SINGLE n 1.085 0.0150 0.940 0.0101 +JFB C21 H2 SINGLE n 1.085 0.0150 0.943 0.0157 +JFB C22 H3 SINGLE n 1.085 0.0150 0.940 0.0102 +JFB C24 H4 SINGLE n 1.085 0.0150 0.941 0.0100 +JFB N01 H5 SINGLE n 1.013 0.0120 0.874 0.0200 +JFB N01 H6 SINGLE n 1.013 0.0120 0.874 0.0200 +JFB N03 H7 SINGLE n 1.013 0.0120 0.881 0.0200 +JFB C11 H8 SINGLE n 1.085 0.0150 0.940 0.0139 +JFB C14 H9 SINGLE n 1.085 0.0150 0.942 0.0103 +JFB C16 H10 SINGLE n 1.092 0.0100 0.979 0.0122 +JFB C16 H11 SINGLE n 1.092 0.0100 0.979 0.0122 +JFB C18 H12 SINGLE n 1.085 0.0150 0.940 0.0102 +JFB C19 H13 SINGLE n 1.085 0.0150 0.943 0.0157 +JFB C23 H14 SINGLE n 1.085 0.0150 0.934 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -117,72 +161,73 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JFB C09 C10 C11 120.515 1.50 -JFB C09 C10 H1 119.925 1.50 -JFB C11 C10 H1 119.560 1.50 -JFB C14 C13 C12 121.863 1.50 -JFB C14 C13 N15 130.524 1.50 -JFB C12 C13 N15 107.613 1.50 -JFB C16 C17 C22 121.230 2.34 -JFB C16 C17 C18 121.230 2.34 -JFB C22 C17 C18 117.539 1.50 -JFB C22 C21 N20 123.672 1.50 -JFB C22 C21 H2 118.348 1.50 -JFB N20 C21 H2 117.980 1.50 -JFB C17 C22 C21 119.264 1.50 -JFB C17 C22 H3 120.408 1.50 -JFB C21 C22 H3 120.328 1.50 -JFB C12 C24 C23 107.637 1.50 -JFB C12 C24 H4 126.229 1.50 -JFB C23 C24 H4 126.135 1.50 -JFB C02 N01 H5 119.832 1.50 -JFB C02 N01 H6 119.832 1.50 -JFB H5 N01 H6 120.336 1.50 -JFB N01 C02 N03 123.588 1.50 -JFB N01 C02 C06 130.132 1.60 -JFB N03 C02 C06 106.281 2.30 -JFB C02 N03 N04 108.785 1.50 -JFB C02 N03 H7 128.125 3.00 -JFB N04 N03 H7 123.091 3.00 -JFB N03 N04 C05 104.362 1.50 -JFB C06 C05 N04 111.677 3.00 -JFB C06 C05 C09 131.090 2.53 -JFB N04 C05 C09 117.233 1.50 -JFB C02 C06 C07 125.200 2.00 -JFB C02 C06 C05 108.896 3.00 -JFB C07 C06 C05 125.904 2.48 -JFB N08 C07 C06 178.257 1.50 -JFB C05 C09 C10 120.189 1.50 -JFB C05 C09 C14 120.136 1.61 -JFB C10 C09 C14 119.675 1.64 -JFB C10 C11 C12 119.206 1.50 -JFB C10 C11 H8 120.759 1.50 -JFB C12 C11 H8 120.035 1.50 -JFB C11 C12 C13 119.232 1.50 -JFB C11 C12 C24 133.763 1.50 -JFB C13 C12 C24 107.005 1.50 -JFB C09 C14 C13 119.509 1.58 -JFB C09 C14 H9 119.396 1.50 -JFB C13 C14 H9 121.094 1.50 -JFB C13 N15 C16 125.410 2.28 -JFB C13 N15 C23 108.355 1.50 -JFB C16 N15 C23 124.337 1.50 -JFB N15 C16 C17 112.900 1.65 -JFB N15 C16 H10 108.841 1.50 -JFB N15 C16 H11 108.841 1.50 -JFB C17 C16 H10 108.961 1.50 -JFB C17 C16 H11 108.961 1.50 -JFB H10 C16 H11 107.872 1.50 -JFB C17 C18 C19 119.264 1.50 -JFB C17 C18 H12 120.408 1.50 -JFB C19 C18 H12 120.328 1.50 -JFB C18 C19 N20 123.672 1.50 -JFB C18 C19 H13 118.348 1.50 -JFB N20 C19 H13 117.980 1.50 -JFB C21 N20 C19 116.591 1.50 -JFB N15 C23 C24 109.638 1.50 -JFB N15 C23 H14 124.520 1.74 -JFB C24 C23 H14 125.842 1.50 +JFB C09 C10 C11 121.757 1.50 +JFB C09 C10 H1 119.274 1.50 +JFB C11 C10 H1 118.969 1.50 +JFB C14 C13 C12 121.734 1.50 +JFB C14 C13 N15 130.373 2.15 +JFB C12 C13 N15 107.894 1.50 +JFB C16 C17 C22 121.225 3.00 +JFB C16 C17 C18 121.225 3.00 +JFB C22 C17 C18 117.550 1.50 +JFB C22 C21 N20 123.616 1.50 +JFB C22 C21 H2 118.361 1.50 +JFB N20 C21 H2 118.023 1.50 +JFB C17 C22 C21 119.230 1.50 +JFB C17 C22 H3 120.445 1.50 +JFB C21 C22 H3 120.325 1.50 +JFB C12 C24 C23 107.717 1.50 +JFB C12 C24 H4 126.201 1.50 +JFB C23 C24 H4 126.082 1.50 +JFB C02 N01 H5 119.669 1.50 +JFB C02 N01 H6 119.669 1.50 +JFB H5 N01 H6 120.661 3.00 +JFB N01 C02 N03 123.169 1.50 +JFB N01 C02 C06 131.349 1.50 +JFB N03 C02 C06 105.482 1.50 +JFB C02 N03 N04 109.898 1.50 +JFB C02 N03 H7 126.273 1.50 +JFB N04 N03 H7 123.829 3.00 +JFB N03 N04 C05 104.750 1.50 +JFB C06 C05 N04 110.522 3.00 +JFB C06 C05 C09 130.968 3.00 +JFB N04 C05 C09 118.509 1.90 +JFB C02 C06 C07 125.777 3.00 +JFB C02 C06 C05 109.347 3.00 +JFB C07 C06 C05 124.876 3.00 +JFB N08 C07 C06 180.000 3.00 +JFB C05 C09 C10 120.248 1.59 +JFB C05 C09 C14 120.645 1.50 +JFB C10 C09 C14 119.107 1.50 +JFB C10 C11 C12 118.911 1.50 +JFB C10 C11 H8 120.837 1.50 +JFB C12 C11 H8 120.252 1.50 +JFB C11 C12 C13 118.989 1.50 +JFB C11 C12 C24 134.462 2.47 +JFB C13 C12 C24 106.549 1.50 +JFB C09 C14 C13 119.501 2.56 +JFB C09 C14 H9 119.599 1.50 +JFB C13 C14 H9 120.900 1.50 +JFB C13 N15 C16 126.164 1.50 +JFB C13 N15 C23 108.214 1.50 +JFB C16 N15 C23 125.622 2.04 +JFB N15 C16 C17 113.436 1.50 +JFB N15 C16 H10 108.828 1.50 +JFB N15 C16 H11 108.828 1.50 +JFB C17 C16 H10 108.901 1.50 +JFB C17 C16 H11 108.901 1.50 +JFB H10 C16 H11 107.841 1.50 +JFB C17 C18 C19 119.230 1.50 +JFB C17 C18 H12 120.445 1.50 +JFB C19 C18 H12 120.325 1.50 +JFB C18 C19 N20 123.616 1.50 +JFB C18 C19 H13 118.361 1.50 +JFB N20 C19 H13 118.023 1.50 +JFB C21 N20 C19 116.758 2.24 +JFB N15 C23 C24 109.626 1.50 +JFB N15 C23 H14 124.893 1.50 +JFB C24 C23 H14 125.481 1.83 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -193,95 +238,131 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JFB const_15 C05 C09 C10 C11 180.000 10.0 2 -JFB const_65 C09 C10 C11 C12 0.000 10.0 2 -JFB const_10 N04 C05 C06 C07 180.000 10.0 2 -JFB sp2_sp2_5 C06 C05 C09 C10 180.000 5.0 2 -JFB other_tor_1 N08 C07 C06 C02 90.000 10.0 1 -JFB const_19 C05 C09 C14 C13 180.000 10.0 2 -JFB const_29 C10 C11 C12 C13 0.000 10.0 2 -JFB sp2_sp3_2 C13 N15 C16 C17 -90.000 10.0 6 -JFB const_42 C24 C23 N15 C16 180.000 10.0 2 -JFB const_25 C11 C12 C13 C14 0.000 10.0 2 -JFB const_21 C12 C13 C14 C09 0.000 10.0 2 -JFB const_72 C14 C13 N15 C16 0.000 10.0 2 -JFB const_57 C17 C18 C19 N20 0.000 10.0 2 -JFB const_55 C18 C19 N20 C21 0.000 10.0 2 -JFB sp2_sp3_8 C22 C17 C16 N15 -90.000 10.0 6 -JFB const_75 C16 C17 C18 C19 180.000 10.0 2 -JFB const_47 C16 C17 C22 C21 180.000 10.0 2 -JFB const_53 C22 C21 N20 C19 0.000 10.0 2 -JFB const_49 N20 C21 C22 C17 0.000 10.0 2 -JFB const_35 C11 C12 C24 C23 180.000 10.0 2 -JFB const_37 N15 C23 C24 C12 0.000 10.0 2 -JFB sp2_sp2_1 N03 C02 N01 H5 180.000 5.0 2 -JFB const_64 N01 C02 C06 C07 0.000 10.0 2 -JFB const_sp2_sp2_3 N01 C02 N03 N04 180.000 5.0 2 -JFB const_sp2_sp2_5 C02 N03 N04 C05 0.000 5.0 2 -JFB const_sp2_sp2_7 C06 C05 N04 N03 0.000 5.0 2 +JFB const_0 C05 C09 C10 C11 180.000 0.0 1 +JFB const_1 C09 C10 C11 C12 0.000 0.0 1 +JFB const_2 N04 C05 C06 C07 180.000 0.0 1 +JFB sp2_sp2_1 C06 C05 C09 C10 180.000 5.0 2 +JFB const_3 C05 C09 C14 C13 180.000 0.0 1 +JFB const_4 C10 C11 C12 C13 0.000 0.0 1 +JFB sp2_sp3_1 C13 N15 C16 C17 -90.000 20.0 6 +JFB const_5 C24 C23 N15 C16 180.000 0.0 1 +JFB const_6 C11 C12 C13 C14 0.000 0.0 1 +JFB const_7 C12 C13 C14 C09 0.000 0.0 1 +JFB const_8 C14 C13 N15 C16 0.000 0.0 1 +JFB const_9 C17 C18 C19 N20 0.000 0.0 1 +JFB const_10 C18 C19 N20 C21 0.000 0.0 1 +JFB sp2_sp3_2 C22 C17 C16 N15 -90.000 20.0 6 +JFB const_11 C16 C17 C18 C19 180.000 0.0 1 +JFB const_12 C16 C17 C22 C21 180.000 0.0 1 +JFB const_13 C22 C21 N20 C19 0.000 0.0 1 +JFB const_14 N20 C21 C22 C17 0.000 0.0 1 +JFB const_15 C11 C12 C24 C23 180.000 0.0 1 +JFB const_16 N15 C23 C24 C12 0.000 0.0 1 +JFB sp2_sp2_2 N03 C02 N01 H5 180.000 5.0 2 +JFB const_17 N01 C02 C06 C07 0.000 0.0 1 +JFB const_18 N01 C02 N03 N04 180.000 0.0 1 +JFB const_19 C02 N03 N04 C05 0.000 0.0 1 +JFB const_20 C06 C05 N04 N03 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JFB plan-1 C05 0.020 -JFB plan-1 C09 0.020 -JFB plan-1 C10 0.020 -JFB plan-1 C11 0.020 -JFB plan-1 C12 0.020 -JFB plan-1 C13 0.020 -JFB plan-1 C14 0.020 -JFB plan-1 C16 0.020 -JFB plan-1 C23 0.020 -JFB plan-1 C24 0.020 -JFB plan-1 H1 0.020 -JFB plan-1 H14 0.020 -JFB plan-1 H4 0.020 -JFB plan-1 H8 0.020 -JFB plan-1 H9 0.020 -JFB plan-1 N15 0.020 -JFB plan-2 C02 0.020 -JFB plan-2 C05 0.020 -JFB plan-2 C06 0.020 -JFB plan-2 C07 0.020 -JFB plan-2 C09 0.020 -JFB plan-2 H7 0.020 -JFB plan-2 N01 0.020 -JFB plan-2 N03 0.020 -JFB plan-2 N04 0.020 -JFB plan-3 C16 0.020 -JFB plan-3 C17 0.020 -JFB plan-3 C18 0.020 -JFB plan-3 C19 0.020 -JFB plan-3 C21 0.020 -JFB plan-3 C22 0.020 -JFB plan-3 H12 0.020 -JFB plan-3 H13 0.020 -JFB plan-3 H2 0.020 -JFB plan-3 H3 0.020 -JFB plan-3 N20 0.020 -JFB plan-4 C02 0.020 -JFB plan-4 H5 0.020 -JFB plan-4 H6 0.020 -JFB plan-4 N01 0.020 +JFB plan-1 C05 0.020 +JFB plan-1 C09 0.020 +JFB plan-1 C10 0.020 +JFB plan-1 C11 0.020 +JFB plan-1 C12 0.020 +JFB plan-1 C13 0.020 +JFB plan-1 C14 0.020 +JFB plan-1 C24 0.020 +JFB plan-1 H1 0.020 +JFB plan-1 H8 0.020 +JFB plan-1 H9 0.020 +JFB plan-1 N15 0.020 +JFB plan-2 C02 0.020 +JFB plan-2 C05 0.020 +JFB plan-2 C06 0.020 +JFB plan-2 C07 0.020 +JFB plan-2 C09 0.020 +JFB plan-2 H7 0.020 +JFB plan-2 N01 0.020 +JFB plan-2 N03 0.020 +JFB plan-2 N04 0.020 +JFB plan-3 C11 0.020 +JFB plan-3 C12 0.020 +JFB plan-3 C13 0.020 +JFB plan-3 C14 0.020 +JFB plan-3 C16 0.020 +JFB plan-3 C23 0.020 +JFB plan-3 C24 0.020 +JFB plan-3 H14 0.020 +JFB plan-3 H4 0.020 +JFB plan-3 N15 0.020 +JFB plan-4 C16 0.020 +JFB plan-4 C17 0.020 +JFB plan-4 C18 0.020 +JFB plan-4 C19 0.020 +JFB plan-4 C21 0.020 +JFB plan-4 C22 0.020 +JFB plan-4 H12 0.020 +JFB plan-4 H13 0.020 +JFB plan-4 H2 0.020 +JFB plan-4 H3 0.020 +JFB plan-4 N20 0.020 +JFB plan-5 C02 0.020 +JFB plan-5 H5 0.020 +JFB plan-5 H6 0.020 +JFB plan-5 N01 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JFB ring-1 C10 YES +JFB ring-1 C13 YES +JFB ring-1 C09 YES +JFB ring-1 C11 YES +JFB ring-1 C12 YES +JFB ring-1 C14 YES +JFB ring-2 C02 YES +JFB ring-2 N03 YES +JFB ring-2 N04 YES +JFB ring-2 C05 YES +JFB ring-2 C06 YES +JFB ring-3 C13 YES +JFB ring-3 C24 YES +JFB ring-3 C12 YES +JFB ring-3 N15 YES +JFB ring-3 C23 YES +JFB ring-4 C17 YES +JFB ring-4 C21 YES +JFB ring-4 C22 YES +JFB ring-4 C18 YES +JFB ring-4 C19 YES +JFB ring-4 N20 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JFB InChI InChI 1.03 InChI=1S/C18H14N6/c19-10-15-17(22-23-18(15)20)14-2-1-13-5-8-24(16(13)9-14)11-12-3-6-21-7-4-12/h1-9H,11H2,(H3,20,22,23) -JFB InChIKey InChI 1.03 MOYIETQNOXXROV-UHFFFAOYSA-N -JFB SMILES_CANONICAL CACTVS 3.385 Nc1[nH]nc(c2ccc3ccn(Cc4ccncc4)c3c2)c1C#N -JFB SMILES CACTVS 3.385 Nc1[nH]nc(c2ccc3ccn(Cc4ccncc4)c3c2)c1C#N -JFB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(cc2c1ccn2Cc3ccncc3)c4c(c([nH]n4)N)C#N -JFB SMILES "OpenEye OEToolkits" 2.0.7 c1cc(cc2c1ccn2Cc3ccncc3)c4c(c([nH]n4)N)C#N +JFB InChI InChI 1.03 "InChI=1S/C18H14N6/c19-10-15-17(22-23-18(15)20)14-2-1-13-5-8-24(16(13)9-14)11-12-3-6-21-7-4-12/h1-9H,11H2,(H3,20,22,23)" +JFB InChIKey InChI 1.03 MOYIETQNOXXROV-UHFFFAOYSA-N +JFB SMILES_CANONICAL CACTVS 3.385 "Nc1[nH]nc(c2ccc3ccn(Cc4ccncc4)c3c2)c1C#N" +JFB SMILES CACTVS 3.385 "Nc1[nH]nc(c2ccc3ccn(Cc4ccncc4)c3c2)c1C#N" +JFB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc2c1ccn2Cc3ccncc3)c4c(c([nH]n4)N)C#N" +JFB SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc2c1ccn2Cc3ccncc3)c4c(c([nH]n4)N)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JFB acedrg 243 "dictionary generator" -JFB acedrg_database 11 "data source" -JFB rdkit 2017.03.2 "Chemoinformatics tool" -JFB refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JFB acedrg 326 "dictionary generator" +JFB acedrg_database 12 "data source" +JFB rdkit 2023.03.3 "Chemoinformatics tool" +JFB servalcat 0.4.120 'optimization tool' diff --git a/j/JFT.cif b/j/JFT.cif index 9eabd2387..e5cf08bd8 100644 --- a/j/JFT.cif +++ b/j/JFT.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,108 +7,153 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JFT JFT 3-azanyl-5-[3-chloranyl-1-(pyridin-3-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile NON-POLYMER 38 25 . -# +JFT JFT "3-azanyl-5-[3-chloranyl-1-(pyridin-3-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile" NON-POLYMER 38 25 . + data_comp_JFT -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JFT C13 C CR16 0 -22.081 20.327 -11.140 -JFT C15 C CR5 0 -20.360 18.626 -11.701 -JFT C20 C CR5 0 -19.898 17.575 -12.497 -JFT C21 C CSP 0 -20.682 16.521 -13.039 -JFT C24 C CR16 0 -23.822 18.305 -10.258 -JFT C02 C CR5 0 -25.414 20.317 -9.774 -JFT C03 C CR15 0 -25.225 21.658 -9.963 -JFT C05 C CH2 0 -23.400 23.167 -10.830 -JFT C06 C CR6 0 -22.308 23.585 -9.881 -JFT C07 C CR16 0 -22.550 23.744 -8.524 -JFT C08 C CR16 0 -21.516 24.126 -7.679 -JFT C09 C CR16 0 -20.264 24.334 -8.219 -JFT C11 C CR16 0 -21.015 23.814 -10.325 -JFT C12 C CR56 0 -23.340 20.649 -10.650 -JFT C14 C CR6 0 -21.693 18.987 -11.189 -JFT C18 C CR5 0 -18.531 17.759 -12.656 -JFT C23 C CR16 0 -22.570 17.992 -10.743 -JFT C25 C CR56 0 -24.228 19.648 -10.203 -JFT N04 N NR5 0 -23.971 21.870 -10.498 -JFT N10 N NRD6 0 -19.995 24.185 -9.528 -JFT N16 N NR5 0 -19.267 19.372 -11.431 -JFT N17 N NRD5 0 -18.149 18.853 -12.006 -JFT N19 N NH2 0 -17.653 16.991 -13.346 -JFT N22 N NSP 0 -21.295 15.643 -13.454 -JFT CL1 CL CL 0 -26.818 19.564 -9.136 -JFT H1 H H 0 -21.490 20.992 -11.436 -JFT H2 H H 0 -24.403 17.625 -9.963 -JFT H3 H H 0 -25.846 22.342 -9.765 -JFT H4 H H 0 -23.042 23.130 -11.741 -JFT H5 H H 0 -24.111 23.839 -10.813 -JFT H6 H H 0 -23.415 23.596 -8.176 -JFT H7 H H 0 -21.667 24.240 -6.756 -JFT H8 H H 0 -19.562 24.593 -7.646 -JFT H9 H H 0 -20.840 23.707 -11.242 -JFT H10 H H 0 -22.306 17.096 -10.776 -JFT H11 H H 0 -19.246 20.116 -10.939 -JFT H12 H H 0 -16.825 17.264 -13.459 -JFT H13 H H 0 -17.911 16.220 -13.680 +JFT C13 C1 C CR16 0 -21.922 20.424 -11.339 +JFT C15 C2 C CR5 0 -20.251 18.777 -12.166 +JFT C20 C3 C CR5 0 -19.757 17.624 -12.847 +JFT C21 C4 C CSP 0 -20.425 16.444 -13.282 +JFT C24 C5 C CR16 0 -23.786 18.378 -10.852 +JFT C02 C6 C CR5 0 -25.290 20.337 -10.058 +JFT C03 C7 C CR15 0 -25.042 21.671 -10.004 +JFT C05 C8 C CH2 0 -23.162 23.248 -10.548 +JFT C06 C9 C CR6 0 -22.353 23.611 -9.330 +JFT C07 C10 C CR16 0 -22.939 24.136 -8.189 +JFT C08 C11 C CR16 0 -22.154 24.450 -7.100 +JFT C09 C12 C CR16 0 -20.802 24.231 -7.173 +JFT C11 C13 C CR16 0 -20.980 23.426 -9.303 +JFT C12 C14 C CR56 0 -23.181 20.721 -10.823 +JFT C14 C15 C CR6 0 -21.571 19.111 -11.601 +JFT C18 C16 C CR5 0 -18.405 17.861 -13.113 +JFT C23 C17 C CR16 0 -22.546 18.098 -11.368 +JFT C25 C18 C CR56 0 -24.124 19.707 -10.575 +JFT N04 N1 N NH0 0 -23.767 21.924 -10.465 +JFT N10 N2 N N20 0 -20.200 23.725 -8.254 +JFT N16 N3 N NH1 0 -19.164 19.576 -12.031 +JFT N17 N4 N N20 0 -18.048 19.046 -12.610 +JFT N19 N5 N NH2 0 -17.519 17.076 -13.755 +JFT N22 N6 N NSP 0 -20.960 15.498 -13.631 +JFT CL1 CL1 CL CL 0 -26.737 19.512 -9.595 +JFT H1 H1 H H 0 -21.299 21.110 -11.501 +JFT H2 H2 H H 0 -24.406 17.686 -10.692 +JFT H3 H3 H H 0 -25.645 22.330 -9.699 +JFT H4 H4 H H 0 -23.874 23.911 -10.665 +JFT H5 H5 H H 0 -22.589 23.288 -11.341 +JFT H6 H6 H H 0 -23.872 24.279 -8.159 +JFT H7 H7 H H 0 -22.540 24.809 -6.318 +JFT H8 H8 H H 0 -20.269 24.447 -6.427 +JFT H9 H9 H H 0 -20.566 23.067 -10.076 +JFT H10 H10 H H 0 -22.327 17.202 -11.538 +JFT H11 H11 H H 0 -19.088 20.381 -11.644 +JFT H12 H12 H H 0 -16.695 17.359 -13.838 +JFT H13 H13 H H 0 -17.780 16.306 -14.073 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JFT C13 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[5a]C[6a])(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>} +JFT C15 C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]H){1|N<3>,2|C<3>,2|H<1>} +JFT C20 C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(CN){1|H<1>,2|C<3>} +JFT C21 C(C[5a]C[5a]2)(N) +JFT C24 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|Cl<1>,1|N<3>,3|C<3>} +JFT C02 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(Cl){1|C<4>,1|H<1>,2|C<3>} +JFT C03 C[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]C)(H){2|C<3>} +JFT C05 C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2 +JFT C06 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN[5a]HH){1|C<3>,1|H<1>} +JFT C07 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|N<2>,2|H<1>} +JFT C08 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|C<4>} +JFT C09 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +JFT C11 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +JFT C12 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Cl<1>,2|C<3>,2|H<1>} +JFT C14 C[6a](C[5a]C[5a]N[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H){1|C<2>,1|N<2>,1|N<3>,2|C<3>,2|H<1>} +JFT C18 C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NHH){1|C<3>,1|H<1>} +JFT C23 C[6a](C[6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +JFT C25 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Cl)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>} +JFT N04 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH){1|Cl<1>,1|H<1>,2|C<3>} +JFT N10 N[6a](C[6a]C[6a]H)2{1|C<3>,1|C<4>,1|H<1>} +JFT N16 N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|C<2>,1|N<3>,2|C<3>} +JFT N17 N[5a](C[5a]C[5a]N)(N[5a]C[5a]H){1|C<2>,1|C<3>} +JFT N19 N(C[5a]C[5a]N[5a])(H)2 +JFT N22 N(CC[5a]) +JFT CL1 Cl(C[5a]C[5a,6a]C[5a]) +JFT H1 H(C[6a]C[5a,6a]C[6a]) +JFT H2 H(C[6a]C[5a,6a]C[6a]) +JFT H3 H(C[5a]C[5a]N[5a]) +JFT H4 H(CC[6a]N[5a]H) +JFT H5 H(CC[6a]N[5a]H) +JFT H6 H(C[6a]C[6a]2) +JFT H7 H(C[6a]C[6a]2) +JFT H8 H(C[6a]C[6a]N[6a]) +JFT H9 H(C[6a]C[6a]N[6a]) +JFT H10 H(C[6a]C[6a]2) +JFT H11 H(N[5a]C[5a]N[5a]) +JFT H12 H(NC[5a]H) +JFT H13 H(NC[5a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JFT C18 N19 SINGLE n 1.355 0.0109 1.355 0.0109 -JFT C18 N17 DOUBLE y 1.325 0.0100 1.325 0.0100 -JFT C20 C18 SINGLE y 1.385 0.0200 1.385 0.0200 -JFT N16 N17 SINGLE y 1.359 0.0100 1.359 0.0100 -JFT C21 N22 TRIPLE n 1.149 0.0200 1.149 0.0200 -JFT C20 C21 SINGLE n 1.420 0.0100 1.420 0.0100 -JFT C15 C20 DOUBLE y 1.403 0.0200 1.403 0.0200 -JFT C15 N16 SINGLE y 1.352 0.0100 1.352 0.0100 -JFT C15 C14 SINGLE n 1.471 0.0100 1.471 0.0100 -JFT C14 C23 SINGLE y 1.393 0.0100 1.393 0.0100 -JFT C13 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 -JFT C24 C23 DOUBLE y 1.373 0.0102 1.373 0.0102 -JFT C13 C12 SINGLE y 1.387 0.0100 1.387 0.0100 -JFT C24 C25 SINGLE y 1.401 0.0100 1.401 0.0100 -JFT C12 C25 DOUBLE y 1.413 0.0100 1.413 0.0100 -JFT C12 N04 SINGLE y 1.383 0.0100 1.383 0.0100 -JFT C02 C25 SINGLE y 1.429 0.0113 1.429 0.0113 -JFT C05 N04 SINGLE n 1.456 0.0100 1.456 0.0100 -JFT C05 C06 SINGLE n 1.505 0.0100 1.505 0.0100 -JFT C03 N04 SINGLE y 1.377 0.0100 1.377 0.0100 -JFT C02 C03 DOUBLE y 1.363 0.0131 1.363 0.0131 -JFT C02 CL1 SINGLE n 1.716 0.0109 1.716 0.0109 -JFT C06 C11 SINGLE y 1.381 0.0100 1.381 0.0100 -JFT C11 N10 DOUBLE y 1.342 0.0117 1.342 0.0117 -JFT C06 C07 DOUBLE y 1.384 0.0100 1.384 0.0100 -JFT C09 N10 SINGLE y 1.338 0.0156 1.338 0.0156 -JFT C07 C08 SINGLE y 1.375 0.0185 1.375 0.0185 -JFT C08 C09 DOUBLE y 1.368 0.0200 1.368 0.0200 -JFT C13 H1 SINGLE n 1.082 0.0130 0.937 0.0100 -JFT C24 H2 SINGLE n 1.082 0.0130 0.942 0.0182 -JFT C03 H3 SINGLE n 1.082 0.0130 0.945 0.0191 -JFT C05 H4 SINGLE n 1.089 0.0100 0.979 0.0121 -JFT C05 H5 SINGLE n 1.089 0.0100 0.979 0.0121 -JFT C07 H6 SINGLE n 1.082 0.0130 0.943 0.0173 -JFT C08 H7 SINGLE n 1.082 0.0130 0.942 0.0124 -JFT C09 H8 SINGLE n 1.082 0.0130 0.942 0.0166 -JFT C11 H9 SINGLE n 1.082 0.0130 0.940 0.0200 -JFT C23 H10 SINGLE n 1.082 0.0130 0.935 0.0100 -JFT N16 H11 SINGLE n 1.016 0.0100 0.892 0.0200 -JFT N19 H12 SINGLE n 1.016 0.0100 0.879 0.0200 -JFT N19 H13 SINGLE n 1.016 0.0100 0.879 0.0200 +JFT C18 N19 SINGLE n 1.343 0.0153 1.343 0.0153 +JFT C18 N17 DOUBLE y 1.334 0.0149 1.334 0.0149 +JFT C20 C18 SINGLE y 1.399 0.0140 1.399 0.0140 +JFT N16 N17 SINGLE y 1.362 0.0110 1.362 0.0110 +JFT C21 N22 TRIPLE n 1.142 0.0107 1.142 0.0107 +JFT C20 C21 SINGLE n 1.422 0.0102 1.422 0.0102 +JFT C15 C20 DOUBLE y 1.416 0.0200 1.416 0.0200 +JFT C15 N16 SINGLE y 1.352 0.0100 1.352 0.0100 +JFT C15 C14 SINGLE n 1.464 0.0100 1.464 0.0100 +JFT C14 C23 SINGLE y 1.414 0.0178 1.414 0.0178 +JFT C13 C14 DOUBLE y 1.372 0.0170 1.372 0.0170 +JFT C24 C23 DOUBLE y 1.371 0.0121 1.371 0.0121 +JFT C13 C12 SINGLE y 1.391 0.0100 1.391 0.0100 +JFT C24 C25 SINGLE y 1.401 0.0119 1.401 0.0119 +JFT C12 C25 DOUBLE y 1.410 0.0100 1.410 0.0100 +JFT C12 N04 SINGLE y 1.382 0.0100 1.382 0.0100 +JFT C02 C25 SINGLE y 1.427 0.0178 1.427 0.0178 +JFT C05 N04 SINGLE n 1.457 0.0100 1.457 0.0100 +JFT C05 C06 SINGLE n 1.505 0.0100 1.505 0.0100 +JFT C03 N04 SINGLE y 1.378 0.0100 1.378 0.0100 +JFT C02 C03 DOUBLE y 1.357 0.0145 1.357 0.0145 +JFT C02 CL1 SINGLE n 1.729 0.0100 1.729 0.0100 +JFT C06 C11 SINGLE y 1.385 0.0100 1.385 0.0100 +JFT C11 N10 DOUBLE y 1.342 0.0145 1.342 0.0145 +JFT C06 C07 DOUBLE y 1.385 0.0100 1.385 0.0100 +JFT C09 N10 SINGLE y 1.337 0.0200 1.337 0.0200 +JFT C07 C08 SINGLE y 1.378 0.0184 1.378 0.0184 +JFT C08 C09 DOUBLE y 1.371 0.0187 1.371 0.0187 +JFT C13 H1 SINGLE n 1.085 0.0150 0.942 0.0103 +JFT C24 H2 SINGLE n 1.085 0.0150 0.943 0.0168 +JFT C03 H3 SINGLE n 1.085 0.0150 0.944 0.0136 +JFT C05 H4 SINGLE n 1.092 0.0100 0.979 0.0122 +JFT C05 H5 SINGLE n 1.092 0.0100 0.979 0.0122 +JFT C07 H6 SINGLE n 1.085 0.0150 0.944 0.0143 +JFT C08 H7 SINGLE n 1.085 0.0150 0.943 0.0128 +JFT C09 H8 SINGLE n 1.085 0.0150 0.942 0.0182 +JFT C11 H9 SINGLE n 1.085 0.0150 0.947 0.0200 +JFT C23 H10 SINGLE n 1.085 0.0150 0.940 0.0101 +JFT N16 H11 SINGLE n 1.013 0.0120 0.897 0.0200 +JFT N19 H12 SINGLE n 1.013 0.0120 0.874 0.0200 +JFT N19 H13 SINGLE n 1.013 0.0120 0.874 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -117,72 +161,73 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JFT C14 C13 C12 119.462 1.58 -JFT C14 C13 H1 119.420 1.50 -JFT C12 C13 H1 121.118 1.50 -JFT C20 C15 N16 107.657 2.30 -JFT C20 C15 C14 130.581 2.80 -JFT N16 C15 C14 121.762 1.50 -JFT C18 C20 C21 126.946 3.00 -JFT C18 C20 C15 107.584 2.27 -JFT C21 C20 C15 125.470 2.00 -JFT N22 C21 C20 178.257 1.50 -JFT C23 C24 C25 119.158 1.50 -JFT C23 C24 H2 120.635 1.50 -JFT C25 C24 H2 120.207 1.50 -JFT C25 C02 C03 107.605 1.50 -JFT C25 C02 CL1 125.888 2.67 -JFT C03 C02 CL1 126.507 1.88 -JFT N04 C03 C02 108.422 1.50 -JFT N04 C03 H3 124.930 1.50 -JFT C02 C03 H3 126.648 1.50 -JFT N04 C05 C06 113.445 1.50 -JFT N04 C05 H4 108.730 1.50 -JFT N04 C05 H5 108.730 1.50 -JFT C06 C05 H4 108.883 1.50 -JFT C06 C05 H5 108.883 1.50 -JFT H4 C05 H5 107.872 1.50 -JFT C05 C06 C11 120.817 1.67 -JFT C05 C06 C07 122.055 1.88 -JFT C11 C06 C07 117.128 1.50 -JFT C06 C07 C08 119.287 1.50 -JFT C06 C07 H6 120.376 1.50 -JFT C08 C07 H6 120.337 1.50 -JFT C07 C08 C09 118.616 1.50 -JFT C07 C08 H7 120.698 1.50 -JFT C09 C08 H7 120.686 1.50 -JFT N10 C09 C08 123.375 1.50 -JFT N10 C09 H8 118.085 1.50 -JFT C08 C09 H8 118.540 1.50 -JFT C06 C11 N10 124.479 1.50 -JFT C06 C11 H9 117.660 1.50 -JFT N10 C11 H9 117.861 1.50 -JFT C13 C12 C25 121.815 1.50 -JFT C13 C12 N04 130.206 1.50 -JFT C25 C12 N04 107.978 1.50 -JFT C15 C14 C23 120.148 1.50 -JFT C15 C14 C13 120.224 1.50 -JFT C23 C14 C13 119.628 1.64 -JFT N19 C18 N17 122.754 2.14 -JFT N19 C18 C20 128.597 1.50 -JFT N17 C18 C20 108.649 1.50 -JFT C14 C23 C24 120.467 1.50 -JFT C14 C23 H10 119.949 1.50 -JFT C24 C23 H10 119.584 1.50 -JFT C24 C25 C12 119.470 1.50 -JFT C24 C25 C02 132.897 2.56 -JFT C12 C25 C02 107.633 1.50 -JFT C12 N04 C05 125.970 1.50 -JFT C12 N04 C03 108.361 1.50 -JFT C05 N04 C03 125.669 1.50 -JFT C11 N10 C09 117.115 1.50 -JFT N17 N16 C15 111.402 1.50 -JFT N17 N16 H11 122.508 2.29 -JFT C15 N16 H11 126.090 2.94 -JFT C18 N17 N16 104.709 1.50 -JFT C18 N19 H12 119.959 1.50 -JFT C18 N19 H13 119.959 1.50 -JFT H12 N19 H13 120.083 1.50 +JFT C14 C13 C12 119.445 2.56 +JFT C14 C13 H1 119.627 1.50 +JFT C12 C13 H1 120.928 1.50 +JFT C20 C15 N16 106.316 1.50 +JFT C20 C15 C14 130.237 3.00 +JFT N16 C15 C14 123.447 1.75 +JFT C18 C20 C21 124.419 3.00 +JFT C18 C20 C15 109.103 3.00 +JFT C21 C20 C15 126.477 3.00 +JFT N22 C21 C20 180.000 3.00 +JFT C23 C24 C25 118.855 1.50 +JFT C23 C24 H2 120.733 1.50 +JFT C25 C24 H2 120.412 1.50 +JFT C25 C02 C03 107.596 1.50 +JFT C25 C02 CL1 124.844 3.00 +JFT C03 C02 CL1 127.560 3.00 +JFT N04 C03 C02 108.534 2.34 +JFT N04 C03 H3 125.083 1.50 +JFT C02 C03 H3 126.383 2.22 +JFT N04 C05 C06 113.488 1.55 +JFT N04 C05 H4 108.828 1.50 +JFT N04 C05 H5 108.828 1.50 +JFT C06 C05 H4 108.922 1.50 +JFT C06 C05 H5 108.922 1.50 +JFT H4 C05 H5 107.841 1.50 +JFT C05 C06 C11 120.386 2.37 +JFT C05 C06 C07 122.314 2.76 +JFT C11 C06 C07 117.300 1.50 +JFT C06 C07 C08 119.555 1.50 +JFT C06 C07 H6 120.216 1.50 +JFT C08 C07 H6 120.229 1.50 +JFT C07 C08 C09 118.679 1.50 +JFT C07 C08 H7 120.676 1.50 +JFT C09 C08 H7 120.645 1.50 +JFT N10 C09 C08 123.085 2.84 +JFT N10 C09 H8 118.244 1.50 +JFT C08 C09 H8 118.672 1.50 +JFT C06 C11 N10 124.196 1.50 +JFT C06 C11 H9 117.876 1.50 +JFT N10 C11 H9 117.928 1.50 +JFT C13 C12 C25 121.677 1.50 +JFT C13 C12 N04 130.337 2.15 +JFT C25 C12 N04 107.986 1.50 +JFT C15 C14 C23 120.429 1.72 +JFT C15 C14 C13 120.521 2.12 +JFT C23 C14 C13 119.051 1.50 +JFT N19 C18 N17 122.059 1.50 +JFT N19 C18 C20 128.987 3.00 +JFT N17 C18 C20 108.954 3.00 +JFT C14 C23 C24 121.701 1.50 +JFT C14 C23 H10 119.302 1.50 +JFT C24 C23 H10 118.997 1.50 +JFT C24 C25 C12 119.272 1.50 +JFT C24 C25 C02 133.150 3.00 +JFT C12 C25 C02 107.578 1.50 +JFT C12 N04 C05 126.118 1.50 +JFT C12 N04 C03 108.306 1.50 +JFT C05 N04 C03 125.576 2.04 +JFT C11 N10 C09 117.184 1.50 +JFT N17 N16 C15 111.055 1.50 +JFT N17 N16 H11 119.959 3.00 +JFT C15 N16 H11 128.987 3.00 +JFT C18 N17 N16 104.572 1.50 +JFT C18 N19 H12 118.477 3.00 +JFT C18 N19 H13 118.477 3.00 +JFT H12 N19 H13 123.046 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -193,95 +238,131 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JFT const_65 C25 C12 C13 C14 0.000 10.0 2 -JFT const_34 C12 C13 C14 C15 180.000 10.0 2 -JFT const_25 C07 C08 C09 N10 0.000 10.0 2 -JFT const_23 C08 C09 N10 C11 0.000 10.0 2 -JFT const_21 C06 C11 N10 C09 0.000 10.0 2 -JFT const_sp2_sp2_5 C13 C12 C25 C24 0.000 5.0 2 -JFT const_12 C13 C12 N04 C05 0.000 10.0 2 -JFT const_39 C15 C14 C23 C24 180.000 10.0 2 -JFT const_58 N19 C18 N17 N16 180.000 10.0 2 -JFT sp2_sp2_3 N17 C18 N19 H12 0.000 5.0 2 -JFT sp2_sp2_5 C23 C14 C15 C20 180.000 5.0 2 -JFT const_50 N16 C15 C20 C21 180.000 10.0 2 -JFT const_61 C20 C15 N16 N17 0.000 10.0 2 -JFT const_59 C15 N16 N17 C18 0.000 10.0 2 -JFT const_56 N19 C18 C20 C21 0.000 10.0 2 -JFT other_tor_1 N22 C21 C20 C18 90.000 10.0 1 -JFT const_41 C14 C23 C24 C25 0.000 10.0 2 -JFT const_45 C23 C24 C25 C12 0.000 10.0 2 -JFT const_sp2_sp2_4 CL1 C02 C25 C24 0.000 5.0 2 -JFT const_71 CL1 C02 C03 N04 180.000 10.0 2 -JFT const_14 C02 C03 N04 C05 180.000 10.0 2 -JFT sp2_sp3_2 C12 N04 C05 C06 -90.000 10.0 6 -JFT sp2_sp3_8 C11 C06 C05 N04 -90.000 10.0 6 -JFT const_19 C05 C06 C11 N10 180.000 10.0 2 -JFT const_75 C05 C06 C07 C08 180.000 10.0 2 -JFT const_29 C06 C07 C08 C09 0.000 10.0 2 +JFT const_0 C25 C12 C13 C14 0.000 0.0 1 +JFT const_1 C12 C13 C14 C15 180.000 0.0 1 +JFT const_2 C07 C08 C09 N10 0.000 0.0 1 +JFT const_3 C08 C09 N10 C11 0.000 0.0 1 +JFT const_4 C06 C11 N10 C09 0.000 0.0 1 +JFT const_5 C13 C12 C25 C24 0.000 0.0 1 +JFT const_6 C13 C12 N04 C05 0.000 0.0 1 +JFT const_7 C15 C14 C23 C24 180.000 0.0 1 +JFT const_8 N19 C18 N17 N16 180.000 0.0 1 +JFT sp2_sp2_1 N17 C18 N19 H12 0.000 5.0 2 +JFT sp2_sp2_2 C23 C14 C15 C20 180.000 5.0 2 +JFT const_9 N16 C15 C20 C21 180.000 0.0 1 +JFT const_10 C20 C15 N16 N17 0.000 0.0 1 +JFT const_11 C15 N16 N17 C18 0.000 0.0 1 +JFT const_12 N19 C18 C20 C21 0.000 0.0 1 +JFT const_13 C14 C23 C24 C25 0.000 0.0 1 +JFT const_14 C23 C24 C25 C12 0.000 0.0 1 +JFT const_15 CL1 C02 C25 C24 0.000 0.0 1 +JFT const_16 CL1 C02 C03 N04 180.000 0.0 1 +JFT const_17 C02 C03 N04 C05 180.000 0.0 1 +JFT sp2_sp3_1 C12 N04 C05 C06 -90.000 20.0 6 +JFT sp2_sp3_2 C11 C06 C05 N04 -90.000 20.0 6 +JFT const_18 C05 C06 C11 N10 180.000 0.0 1 +JFT const_19 C05 C06 C07 C08 180.000 0.0 1 +JFT const_20 C06 C07 C08 C09 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JFT plan-1 C02 0.020 -JFT plan-1 C03 0.020 -JFT plan-1 C05 0.020 -JFT plan-1 C12 0.020 -JFT plan-1 C13 0.020 -JFT plan-1 C14 0.020 -JFT plan-1 C15 0.020 -JFT plan-1 C23 0.020 -JFT plan-1 C24 0.020 -JFT plan-1 C25 0.020 -JFT plan-1 CL1 0.020 -JFT plan-1 H1 0.020 -JFT plan-1 H10 0.020 -JFT plan-1 H2 0.020 -JFT plan-1 H3 0.020 -JFT plan-1 N04 0.020 -JFT plan-2 C05 0.020 -JFT plan-2 C06 0.020 -JFT plan-2 C07 0.020 -JFT plan-2 C08 0.020 -JFT plan-2 C09 0.020 -JFT plan-2 C11 0.020 -JFT plan-2 H6 0.020 -JFT plan-2 H7 0.020 -JFT plan-2 H8 0.020 -JFT plan-2 H9 0.020 -JFT plan-2 N10 0.020 -JFT plan-3 C14 0.020 -JFT plan-3 C15 0.020 -JFT plan-3 C18 0.020 -JFT plan-3 C20 0.020 -JFT plan-3 C21 0.020 -JFT plan-3 H11 0.020 -JFT plan-3 N16 0.020 -JFT plan-3 N17 0.020 -JFT plan-3 N19 0.020 -JFT plan-4 C18 0.020 -JFT plan-4 H12 0.020 -JFT plan-4 H13 0.020 -JFT plan-4 N19 0.020 +JFT plan-1 C02 0.020 +JFT plan-1 C12 0.020 +JFT plan-1 C13 0.020 +JFT plan-1 C14 0.020 +JFT plan-1 C15 0.020 +JFT plan-1 C23 0.020 +JFT plan-1 C24 0.020 +JFT plan-1 C25 0.020 +JFT plan-1 H1 0.020 +JFT plan-1 H10 0.020 +JFT plan-1 H2 0.020 +JFT plan-1 N04 0.020 +JFT plan-2 C05 0.020 +JFT plan-2 C06 0.020 +JFT plan-2 C07 0.020 +JFT plan-2 C08 0.020 +JFT plan-2 C09 0.020 +JFT plan-2 C11 0.020 +JFT plan-2 H6 0.020 +JFT plan-2 H7 0.020 +JFT plan-2 H8 0.020 +JFT plan-2 H9 0.020 +JFT plan-2 N10 0.020 +JFT plan-3 C02 0.020 +JFT plan-3 C03 0.020 +JFT plan-3 C05 0.020 +JFT plan-3 C12 0.020 +JFT plan-3 C13 0.020 +JFT plan-3 C24 0.020 +JFT plan-3 C25 0.020 +JFT plan-3 CL1 0.020 +JFT plan-3 H3 0.020 +JFT plan-3 N04 0.020 +JFT plan-4 C14 0.020 +JFT plan-4 C15 0.020 +JFT plan-4 C18 0.020 +JFT plan-4 C20 0.020 +JFT plan-4 C21 0.020 +JFT plan-4 H11 0.020 +JFT plan-4 N16 0.020 +JFT plan-4 N17 0.020 +JFT plan-4 N19 0.020 +JFT plan-5 C18 0.020 +JFT plan-5 H12 0.020 +JFT plan-5 H13 0.020 +JFT plan-5 N19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JFT ring-1 C13 YES +JFT ring-1 C24 YES +JFT ring-1 C12 YES +JFT ring-1 C14 YES +JFT ring-1 C23 YES +JFT ring-1 C25 YES +JFT ring-2 C06 YES +JFT ring-2 C07 YES +JFT ring-2 C08 YES +JFT ring-2 C09 YES +JFT ring-2 C11 YES +JFT ring-2 N10 YES +JFT ring-3 C02 YES +JFT ring-3 C03 YES +JFT ring-3 C12 YES +JFT ring-3 C25 YES +JFT ring-3 N04 YES +JFT ring-4 C15 YES +JFT ring-4 C20 YES +JFT ring-4 C18 YES +JFT ring-4 N16 YES +JFT ring-4 N17 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JFT InChI InChI 1.03 InChI=1S/C18H13ClN6/c19-15-10-25(9-11-2-1-5-22-8-11)16-6-12(3-4-13(15)16)17-14(7-20)18(21)24-23-17/h1-6,8,10H,9H2,(H3,21,23,24) -JFT InChIKey InChI 1.03 AJLPROLDTQRMOM-UHFFFAOYSA-N -JFT SMILES_CANONICAL CACTVS 3.385 Nc1n[nH]c(c2ccc3c(Cl)cn(Cc4cccnc4)c3c2)c1C#N -JFT SMILES CACTVS 3.385 Nc1n[nH]c(c2ccc3c(Cl)cn(Cc4cccnc4)c3c2)c1C#N -JFT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(cnc1)Cn2cc(c3c2cc(cc3)c4c(c(n[nH]4)N)C#N)Cl -JFT SMILES "OpenEye OEToolkits" 2.0.7 c1cc(cnc1)Cn2cc(c3c2cc(cc3)c4c(c(n[nH]4)N)C#N)Cl +JFT InChI InChI 1.03 "InChI=1S/C18H13ClN6/c19-15-10-25(9-11-2-1-5-22-8-11)16-6-12(3-4-13(15)16)17-14(7-20)18(21)24-23-17/h1-6,8,10H,9H2,(H3,21,23,24)" +JFT InChIKey InChI 1.03 AJLPROLDTQRMOM-UHFFFAOYSA-N +JFT SMILES_CANONICAL CACTVS 3.385 "Nc1n[nH]c(c2ccc3c(Cl)cn(Cc4cccnc4)c3c2)c1C#N" +JFT SMILES CACTVS 3.385 "Nc1n[nH]c(c2ccc3c(Cl)cn(Cc4cccnc4)c3c2)c1C#N" +JFT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)Cn2cc(c3c2cc(cc3)c4c(c(n[nH]4)N)C#N)Cl" +JFT SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)Cn2cc(c3c2cc(cc3)c4c(c(n[nH]4)N)C#N)Cl" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JFT acedrg 243 "dictionary generator" -JFT acedrg_database 11 "data source" -JFT rdkit 2017.03.2 "Chemoinformatics tool" -JFT refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JFT acedrg 326 "dictionary generator" +JFT acedrg_database 12 "data source" +JFT rdkit 2023.03.3 "Chemoinformatics tool" +JFT servalcat 0.4.120 'optimization tool' diff --git a/j/JGG.cif b/j/JGG.cif index 758281af5..16bddc1c6 100644 --- a/j/JGG.cif +++ b/j/JGG.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,96 +7,136 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JGG JGG N-[(4-cyanophenyl)methyl]morpholine-4-carboxamide NON-POLYMER 33 18 . -# +JGG JGG "N-[(4-cyanophenyl)methyl]morpholine-4-carboxamide" NON-POLYMER 33 18 . + data_comp_JGG -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JGG C13 C CH2 0 -64.028 5.668 -9.354 -JGG C15 C CH2 0 -64.286 7.590 -8.048 -JGG C17 C CSP 0 -54.230 7.531 -8.594 -JGG C01 C CR16 0 -57.246 5.790 -7.316 -JGG C02 C CR16 0 -56.074 6.032 -7.990 -JGG C03 C CR6 0 -55.460 7.274 -7.889 -JGG C04 C CR16 0 -56.034 8.268 -7.106 -JGG C05 C CR16 0 -57.217 8.010 -6.432 -JGG C06 C CR6 0 -57.837 6.770 -6.527 -JGG C07 C CH2 0 -59.126 6.497 -5.792 -JGG N08 N NH1 0 -60.305 6.876 -6.577 -JGG C09 C C 0 -61.080 5.992 -7.266 -JGG O10 O O 0 -60.810 4.785 -7.264 -JGG N11 N NR6 0 -62.105 6.466 -8.067 -JGG C12 C CH2 0 -62.522 5.767 -9.284 -JGG O14 O O2 0 -64.640 6.951 -9.271 -JGG C16 C CH2 0 -62.789 7.750 -7.900 -JGG N18 N NSP 0 -53.270 7.737 -9.191 -JGG H132 H H 0 -64.285 5.245 -10.199 -JGG H131 H H 0 -64.352 5.105 -8.620 -JGG H151 H H 0 -64.631 7.063 -7.296 -JGG H152 H H 0 -64.708 8.474 -8.016 -JGG H011 H H 0 -57.657 4.945 -7.390 -JGG H021 H H 0 -55.690 5.355 -8.518 -JGG H041 H H 0 -55.625 9.112 -7.031 -JGG H051 H H 0 -57.606 8.685 -5.900 -JGG H071 H H 0 -59.127 7.007 -4.955 -JGG H072 H H 0 -59.170 5.546 -5.560 -JGG H081 H H 0 -60.491 7.723 -6.621 -JGG H121 H H 0 -62.140 4.867 -9.310 -JGG H122 H H 0 -62.193 6.255 -10.065 -JGG H162 H H 0 -62.601 8.117 -7.015 -JGG H161 H H 0 -62.461 8.383 -8.569 +JGG C13 C1 C CH2 0 3.971 -0.307 0.818 +JGG C15 C2 C CH2 0 2.658 -2.257 1.258 +JGG C17 C3 C CSP 0 -4.374 2.374 2.473 +JGG C01 C4 C CR16 0 -2.244 2.020 -0.536 +JGG C02 C5 C CR16 0 -2.943 2.588 0.500 +JGG C03 C6 C CR6 0 -3.639 1.781 1.386 +JGG C04 C7 C CR16 0 -3.628 0.405 1.225 +JGG C05 C8 C CR16 0 -2.920 -0.156 0.179 +JGG C06 C9 C CR6 0 -2.218 0.642 -0.716 +JGG C07 C10 C CH2 0 -1.446 0.021 -1.858 +JGG N08 N1 N NH1 0 -0.197 -0.615 -1.452 +JGG C09 C11 C C 0 0.878 0.026 -0.926 +JGG O10 O1 O O 0 0.939 1.262 -0.859 +JGG N11 N2 N NH0 0 1.965 -0.713 -0.518 +JGG C12 C12 C CH2 0 3.326 -0.148 -0.544 +JGG O14 O2 O O2 0 3.965 -1.671 1.253 +JGG C16 C13 C CH2 0 1.956 -2.120 -0.079 +JGG N18 N3 N NSP 0 -4.958 2.845 3.335 +JGG H132 H132 H H 0 4.896 0.008 0.772 +JGG H131 H131 H H 0 3.494 0.248 1.471 +JGG H151 H151 H H 0 2.113 -1.834 1.954 +JGG H152 H152 H H 0 2.740 -3.208 1.477 +JGG H011 H011 H H 0 -1.771 2.575 -1.135 +JGG H021 H021 H H 0 -2.948 3.525 0.605 +JGG H041 H041 H H 0 -4.100 -0.149 1.824 +JGG H051 H051 H H 0 -2.914 -1.094 0.071 +JGG H071 H071 H H 0 -1.244 0.711 -2.526 +JGG H072 H072 H H 0 -2.013 -0.653 -2.293 +JGG H081 H081 H H 0 -0.152 -1.460 -1.627 +JGG H121 H121 H H 0 3.866 -0.615 -1.219 +JGG H122 H122 H H 0 3.304 0.802 -0.783 +JGG H162 H162 H H 0 1.035 -2.439 0.013 +JGG H161 H161 H H 0 2.406 -2.681 -0.749 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JGG C13 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +JGG C15 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +JGG C17 C(C[6a]C[6a]2)(N) +JGG C01 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +JGG C02 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +JGG C03 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +JGG C04 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +JGG C05 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +JGG C06 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +JGG C07 C(C[6a]C[6a]2)(NCH)(H)2 +JGG N08 N(CC[6a]HH)(CN[6]O)(H) +JGG C09 C(N[6]C[6]2)(NCH)(O) +JGG O10 O(CN[6]N) +JGG N11 N[6](C[6]C[6]HH)2(CNO){1|O<2>,4|H<1>} +JGG C12 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +JGG O14 O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +JGG C16 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +JGG N18 N(CC[6a]) +JGG H132 H(C[6]C[6]O[6]H) +JGG H131 H(C[6]C[6]O[6]H) +JGG H151 H(C[6]C[6]O[6]H) +JGG H152 H(C[6]C[6]O[6]H) +JGG H011 H(C[6a]C[6a]2) +JGG H021 H(C[6a]C[6a]2) +JGG H041 H(C[6a]C[6a]2) +JGG H051 H(C[6a]C[6a]2) +JGG H071 H(CC[6a]HN) +JGG H072 H(CC[6a]HN) +JGG H081 H(NCC) +JGG H121 H(C[6]C[6]N[6]H) +JGG H122 H(C[6]C[6]N[6]H) +JGG H162 H(C[6]C[6]N[6]H) +JGG H161 H(C[6]C[6]N[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JGG C13 O14 SINGLE n 1.423 0.0105 1.423 0.0105 -JGG C15 O14 SINGLE n 1.423 0.0105 1.423 0.0105 -JGG C13 C12 SINGLE n 1.510 0.0111 1.510 0.0111 -JGG C15 C16 SINGLE n 1.510 0.0111 1.510 0.0111 -JGG C17 N18 TRIPLE n 1.149 0.0200 1.149 0.0200 -JGG C17 C03 SINGLE n 1.441 0.0112 1.441 0.0112 -JGG C02 C03 SINGLE y 1.386 0.0100 1.386 0.0100 -JGG C01 C02 DOUBLE y 1.369 0.0100 1.369 0.0100 -JGG N11 C16 SINGLE n 1.456 0.0100 1.456 0.0100 -JGG N11 C12 SINGLE n 1.456 0.0100 1.456 0.0100 -JGG C03 C04 DOUBLE y 1.386 0.0100 1.386 0.0100 -JGG C01 C06 SINGLE y 1.386 0.0100 1.386 0.0100 -JGG C09 N11 SINGLE n 1.374 0.0100 1.374 0.0100 -JGG C09 O10 DOUBLE n 1.231 0.0162 1.231 0.0162 -JGG N08 C09 SINGLE n 1.341 0.0161 1.341 0.0161 -JGG C04 C05 SINGLE y 1.383 0.0100 1.383 0.0100 -JGG C05 C06 DOUBLE y 1.386 0.0100 1.386 0.0100 -JGG C06 C07 SINGLE n 1.508 0.0100 1.508 0.0100 -JGG C07 N08 SINGLE n 1.455 0.0191 1.455 0.0191 -JGG C13 H132 SINGLE n 1.089 0.0100 0.980 0.0155 -JGG C13 H131 SINGLE n 1.089 0.0100 0.980 0.0155 -JGG C15 H151 SINGLE n 1.089 0.0100 0.980 0.0155 -JGG C15 H152 SINGLE n 1.089 0.0100 0.980 0.0155 -JGG C01 H011 SINGLE n 1.082 0.0130 0.943 0.0173 -JGG C02 H021 SINGLE n 1.082 0.0130 0.941 0.0168 -JGG C04 H041 SINGLE n 1.082 0.0130 0.941 0.0168 -JGG C05 H051 SINGLE n 1.082 0.0130 0.943 0.0173 -JGG C07 H071 SINGLE n 1.089 0.0100 0.980 0.0169 -JGG C07 H072 SINGLE n 1.089 0.0100 0.980 0.0169 -JGG N08 H081 SINGLE n 1.016 0.0100 0.873 0.0200 -JGG C12 H121 SINGLE n 1.089 0.0100 0.978 0.0137 -JGG C12 H122 SINGLE n 1.089 0.0100 0.978 0.0137 -JGG C16 H162 SINGLE n 1.089 0.0100 0.978 0.0137 -JGG C16 H161 SINGLE n 1.089 0.0100 0.978 0.0137 +JGG C13 O14 SINGLE n 1.423 0.0108 1.423 0.0108 +JGG C15 O14 SINGLE n 1.423 0.0108 1.423 0.0108 +JGG C13 C12 SINGLE n 1.511 0.0108 1.511 0.0108 +JGG C15 C16 SINGLE n 1.511 0.0108 1.511 0.0108 +JGG C17 N18 TRIPLE n 1.143 0.0104 1.143 0.0104 +JGG C17 C03 SINGLE n 1.440 0.0107 1.440 0.0107 +JGG C02 C03 SINGLE y 1.386 0.0113 1.386 0.0113 +JGG C01 C02 DOUBLE y 1.372 0.0100 1.372 0.0100 +JGG N11 C16 SINGLE n 1.461 0.0100 1.461 0.0100 +JGG N11 C12 SINGLE n 1.461 0.0100 1.461 0.0100 +JGG C03 C04 DOUBLE y 1.386 0.0113 1.386 0.0113 +JGG C01 C06 SINGLE y 1.389 0.0100 1.389 0.0100 +JGG C09 N11 SINGLE n 1.347 0.0129 1.347 0.0129 +JGG C09 O10 DOUBLE n 1.230 0.0152 1.230 0.0152 +JGG N08 C09 SINGLE n 1.340 0.0133 1.340 0.0133 +JGG C04 C05 SINGLE y 1.382 0.0100 1.382 0.0100 +JGG C05 C06 DOUBLE y 1.389 0.0100 1.389 0.0100 +JGG C06 C07 SINGLE n 1.509 0.0100 1.509 0.0100 +JGG C07 N08 SINGLE n 1.457 0.0100 1.457 0.0100 +JGG C13 H132 SINGLE n 1.092 0.0100 0.979 0.0170 +JGG C13 H131 SINGLE n 1.092 0.0100 0.979 0.0170 +JGG C15 H151 SINGLE n 1.092 0.0100 0.979 0.0170 +JGG C15 H152 SINGLE n 1.092 0.0100 0.979 0.0170 +JGG C01 H011 SINGLE n 1.085 0.0150 0.944 0.0143 +JGG C02 H021 SINGLE n 1.085 0.0150 0.943 0.0163 +JGG C04 H041 SINGLE n 1.085 0.0150 0.943 0.0163 +JGG C05 H051 SINGLE n 1.085 0.0150 0.944 0.0143 +JGG C07 H071 SINGLE n 1.092 0.0100 0.981 0.0141 +JGG C07 H072 SINGLE n 1.092 0.0100 0.981 0.0141 +JGG N08 H081 SINGLE n 1.013 0.0120 0.868 0.0200 +JGG C12 H121 SINGLE n 1.092 0.0100 0.981 0.0159 +JGG C12 H122 SINGLE n 1.092 0.0100 0.981 0.0159 +JGG C16 H162 SINGLE n 1.092 0.0100 0.981 0.0159 +JGG C16 H161 SINGLE n 1.092 0.0100 0.981 0.0159 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -105,65 +144,66 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JGG O14 C13 C12 111.652 1.50 -JGG O14 C13 H132 109.195 1.50 -JGG O14 C13 H131 109.195 1.50 -JGG C12 C13 H132 109.301 1.50 -JGG C12 C13 H131 109.301 1.50 -JGG H132 C13 H131 108.175 1.50 -JGG O14 C15 C16 111.652 1.50 -JGG O14 C15 H151 109.195 1.50 -JGG O14 C15 H152 109.195 1.50 -JGG C16 C15 H151 109.301 1.50 -JGG C16 C15 H152 109.301 1.50 -JGG H151 C15 H152 108.175 1.50 -JGG N18 C17 C03 177.968 1.50 -JGG C02 C01 C06 120.926 1.50 -JGG C02 C01 H011 119.551 1.50 -JGG C06 C01 H011 119.523 1.50 -JGG C03 C02 C01 119.789 1.50 -JGG C03 C02 H021 120.368 1.50 -JGG C01 C02 H021 119.843 1.50 -JGG C17 C03 C02 119.971 1.50 -JGG C17 C03 C04 119.971 1.50 -JGG C02 C03 C04 120.058 1.50 -JGG C03 C04 C05 119.789 1.50 -JGG C03 C04 H041 120.368 1.50 -JGG C05 C04 H041 119.843 1.50 -JGG C04 C05 C06 120.926 1.50 -JGG C04 C05 H051 119.551 1.50 -JGG C06 C05 H051 119.523 1.50 -JGG C01 C06 C05 118.513 1.50 -JGG C01 C06 C07 120.744 1.50 -JGG C05 C06 C07 120.744 1.50 -JGG C06 C07 N08 112.746 1.93 -JGG C06 C07 H071 109.073 1.50 -JGG C06 C07 H072 109.073 1.50 -JGG N08 C07 H071 108.967 1.50 -JGG N08 C07 H072 108.967 1.50 -JGG H071 C07 H072 107.860 1.50 -JGG C09 N08 C07 122.425 1.63 -JGG C09 N08 H081 118.768 2.02 -JGG C07 N08 H081 118.807 1.76 -JGG N11 C09 O10 121.036 1.50 -JGG N11 C09 N08 116.780 3.00 -JGG O10 C09 N08 122.184 1.58 -JGG C16 N11 C12 113.094 1.50 -JGG C16 N11 C09 123.453 3.00 -JGG C12 N11 C09 123.453 3.00 -JGG C13 C12 N11 109.656 1.50 -JGG C13 C12 H121 109.668 1.50 -JGG C13 C12 H122 109.668 1.50 -JGG N11 C12 H121 109.688 1.50 -JGG N11 C12 H122 109.688 1.50 -JGG H121 C12 H122 108.316 1.50 -JGG C13 O14 C15 109.829 1.50 -JGG C15 C16 N11 109.656 1.50 -JGG C15 C16 H162 109.668 1.50 -JGG C15 C16 H161 109.668 1.50 -JGG N11 C16 H162 109.688 1.50 -JGG N11 C16 H161 109.688 1.50 -JGG H162 C16 H161 108.316 1.50 +JGG O14 C13 C12 111.608 1.50 +JGG O14 C13 H132 109.192 1.50 +JGG O14 C13 H131 109.192 1.50 +JGG C12 C13 H132 109.319 1.50 +JGG C12 C13 H131 109.319 1.50 +JGG H132 C13 H131 108.237 1.54 +JGG O14 C15 C16 111.608 1.50 +JGG O14 C15 H151 109.192 1.50 +JGG O14 C15 H152 109.192 1.50 +JGG C16 C15 H151 109.319 1.50 +JGG C16 C15 H152 109.319 1.50 +JGG H151 C15 H152 108.237 1.54 +JGG N18 C17 C03 180.000 3.00 +JGG C02 C01 C06 120.913 1.50 +JGG C02 C01 H011 119.557 1.50 +JGG C06 C01 H011 119.530 1.50 +JGG C03 C02 C01 119.763 1.50 +JGG C03 C02 H021 120.357 1.50 +JGG C01 C02 H021 119.880 1.50 +JGG C17 C03 C02 119.957 1.50 +JGG C17 C03 C04 119.957 1.50 +JGG C02 C03 C04 120.087 1.50 +JGG C03 C04 C05 119.763 1.50 +JGG C03 C04 H041 120.357 1.50 +JGG C05 C04 H041 119.880 1.50 +JGG C04 C05 C06 120.913 1.50 +JGG C04 C05 H051 119.557 1.50 +JGG C06 C05 H051 119.530 1.50 +JGG C01 C06 C05 118.562 1.50 +JGG C01 C06 C07 120.719 1.67 +JGG C05 C06 C07 120.719 1.67 +JGG C06 C07 N08 112.895 3.00 +JGG C06 C07 H071 109.042 1.50 +JGG C06 C07 H072 109.042 1.50 +JGG N08 C07 H071 108.922 1.50 +JGG N08 C07 H072 108.922 1.50 +JGG H071 C07 H072 107.905 1.50 +JGG C09 N08 C07 122.274 2.83 +JGG C09 N08 H081 119.083 1.50 +JGG C07 N08 H081 118.643 3.00 +JGG N11 C09 O10 119.800 2.33 +JGG N11 C09 N08 116.290 1.50 +JGG O10 C09 N08 123.910 1.50 +JGG C16 N11 C12 113.612 1.50 +JGG C16 N11 C09 123.194 3.00 +JGG C12 N11 C09 123.194 3.00 +JGG C13 C12 N11 109.609 1.50 +JGG C13 C12 H121 109.683 1.50 +JGG C13 C12 H122 109.683 1.50 +JGG N11 C12 H121 109.639 1.50 +JGG N11 C12 H122 109.639 1.50 +JGG H121 C12 H122 108.330 1.71 +JGG C13 O14 C15 109.840 1.50 +JGG C15 C16 N11 109.609 1.50 +JGG C15 C16 H162 109.683 1.50 +JGG C15 C16 H161 109.683 1.50 +JGG N11 C16 H162 109.639 1.50 +JGG N11 C16 H161 109.639 1.50 +JGG H162 C16 H161 108.330 1.71 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -174,71 +214,91 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JGG sp3_sp3_16 N11 C12 C13 O14 180.000 10.0 3 -JGG sp3_sp3_1 C12 C13 O14 C15 60.000 10.0 3 -JGG sp2_sp2_7 O10 C09 N08 C07 0.000 5.0 2 -JGG sp2_sp2_3 O10 C09 N11 C16 0.000 5.0 2 -JGG sp2_sp3_10 C09 N11 C12 C13 180.000 10.0 6 -JGG sp2_sp3_4 C09 N11 C16 C15 180.000 10.0 6 -JGG sp3_sp3_4 C16 C15 O14 C13 -60.000 10.0 3 -JGG sp3_sp3_7 O14 C15 C16 N11 60.000 10.0 3 -JGG other_tor_1 N18 C17 C03 C02 90.000 10.0 1 -JGG const_sp2_sp2_1 C06 C01 C02 C03 0.000 5.0 2 -JGG const_22 C02 C01 C06 C07 180.000 10.0 2 -JGG const_sp2_sp2_6 C01 C02 C03 C17 180.000 5.0 2 -JGG const_11 C17 C03 C04 C05 180.000 10.0 2 -JGG const_13 C03 C04 C05 C06 0.000 10.0 2 -JGG const_18 C04 C05 C06 C07 180.000 10.0 2 -JGG sp2_sp3_14 C01 C06 C07 N08 -90.000 10.0 6 -JGG sp2_sp3_20 C09 N08 C07 C06 120.000 10.0 6 +JGG sp3_sp3_1 N11 C12 C13 O14 180.000 10.0 3 +JGG sp3_sp3_2 C12 C13 O14 C15 60.000 10.0 3 +JGG sp2_sp2_1 O10 C09 N08 C07 0.000 5.0 2 +JGG sp2_sp2_2 O10 C09 N11 C16 0.000 5.0 2 +JGG sp2_sp3_1 C09 N11 C12 C13 180.000 20.0 6 +JGG sp2_sp3_2 C09 N11 C16 C15 180.000 20.0 6 +JGG sp3_sp3_3 C16 C15 O14 C13 -60.000 10.0 3 +JGG sp3_sp3_4 O14 C15 C16 N11 60.000 10.0 3 +JGG const_0 C06 C01 C02 C03 0.000 0.0 1 +JGG const_1 C02 C01 C06 C07 180.000 0.0 1 +JGG const_2 C01 C02 C03 C17 180.000 0.0 1 +JGG const_3 C17 C03 C04 C05 180.000 0.0 1 +JGG const_4 C03 C04 C05 C06 0.000 0.0 1 +JGG const_5 C04 C05 C06 C07 180.000 0.0 1 +JGG sp2_sp3_3 C01 C06 C07 N08 -90.000 20.0 6 +JGG sp2_sp3_4 C09 N08 C07 C06 120.000 20.0 6 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JGG plan-1 C01 0.020 -JGG plan-1 C02 0.020 -JGG plan-1 C03 0.020 -JGG plan-1 C04 0.020 -JGG plan-1 C05 0.020 -JGG plan-1 C06 0.020 -JGG plan-1 C07 0.020 -JGG plan-1 C17 0.020 -JGG plan-1 H011 0.020 -JGG plan-1 H021 0.020 -JGG plan-1 H041 0.020 -JGG plan-1 H051 0.020 -JGG plan-2 C07 0.020 -JGG plan-2 C09 0.020 -JGG plan-2 H081 0.020 -JGG plan-2 N08 0.020 -JGG plan-3 C09 0.020 -JGG plan-3 N08 0.020 -JGG plan-3 N11 0.020 -JGG plan-3 O10 0.020 -JGG plan-4 C09 0.020 -JGG plan-4 C12 0.020 -JGG plan-4 C16 0.020 -JGG plan-4 N11 0.020 +JGG plan-1 C01 0.020 +JGG plan-1 C02 0.020 +JGG plan-1 C03 0.020 +JGG plan-1 C04 0.020 +JGG plan-1 C05 0.020 +JGG plan-1 C06 0.020 +JGG plan-1 C07 0.020 +JGG plan-1 C17 0.020 +JGG plan-1 H011 0.020 +JGG plan-1 H021 0.020 +JGG plan-1 H041 0.020 +JGG plan-1 H051 0.020 +JGG plan-2 C07 0.020 +JGG plan-2 C09 0.020 +JGG plan-2 H081 0.020 +JGG plan-2 N08 0.020 +JGG plan-3 C09 0.020 +JGG plan-3 N08 0.020 +JGG plan-3 N11 0.020 +JGG plan-3 O10 0.020 +JGG plan-4 C09 0.020 +JGG plan-4 C12 0.020 +JGG plan-4 C16 0.020 +JGG plan-4 N11 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JGG ring-1 C13 NO +JGG ring-1 C15 NO +JGG ring-1 N11 NO +JGG ring-1 C12 NO +JGG ring-1 O14 NO +JGG ring-1 C16 NO +JGG ring-2 C01 YES +JGG ring-2 C02 YES +JGG ring-2 C03 YES +JGG ring-2 C04 YES +JGG ring-2 C05 YES +JGG ring-2 C06 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JGG SMILES ACDLabs 12.01 C2CN(C(NCc1ccc(C#N)cc1)=O)CCO2 -JGG InChI InChI 1.03 InChI=1S/C13H15N3O2/c14-9-11-1-3-12(4-2-11)10-15-13(17)16-5-7-18-8-6-16/h1-4H,5-8,10H2,(H,15,17) -JGG InChIKey InChI 1.03 ZXWAHHRBFVCEAR-UHFFFAOYSA-N -JGG SMILES_CANONICAL CACTVS 3.385 O=C(NCc1ccc(cc1)C#N)N2CCOCC2 -JGG SMILES CACTVS 3.385 O=C(NCc1ccc(cc1)C#N)N2CCOCC2 -JGG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc(ccc1CNC(=O)N2CCOCC2)C#N -JGG SMILES "OpenEye OEToolkits" 2.0.6 c1cc(ccc1CNC(=O)N2CCOCC2)C#N +JGG SMILES ACDLabs 12.01 "C2CN(C(NCc1ccc(C#N)cc1)=O)CCO2" +JGG InChI InChI 1.03 "InChI=1S/C13H15N3O2/c14-9-11-1-3-12(4-2-11)10-15-13(17)16-5-7-18-8-6-16/h1-4H,5-8,10H2,(H,15,17)" +JGG InChIKey InChI 1.03 ZXWAHHRBFVCEAR-UHFFFAOYSA-N +JGG SMILES_CANONICAL CACTVS 3.385 "O=C(NCc1ccc(cc1)C#N)N2CCOCC2" +JGG SMILES CACTVS 3.385 "O=C(NCc1ccc(cc1)C#N)N2CCOCC2" +JGG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CNC(=O)N2CCOCC2)C#N" +JGG SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CNC(=O)N2CCOCC2)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JGG acedrg 243 "dictionary generator" -JGG acedrg_database 11 "data source" -JGG rdkit 2017.03.2 "Chemoinformatics tool" -JGG refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JGG acedrg 326 "dictionary generator" +JGG acedrg_database 12 "data source" +JGG rdkit 2023.03.3 "Chemoinformatics tool" +JGG servalcat 0.4.120 'optimization tool' diff --git a/j/JGZ.cif b/j/JGZ.cif index 99ac7510a..f9dc7c536 100644 --- a/j/JGZ.cif +++ b/j/JGZ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,152 +7,219 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JGZ JGZ 4-(4-{[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzenesulfonamide NON-POLYMER 60 34 . -# +JGZ JGZ "4-(4-{[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzenesulfonamide" NON-POLYMER 60 34 . + data_comp_JGZ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JGZ C1 C CR6 0 48.139 61.815 15.766 -JGZ C2 C CR16 0 47.687 60.921 14.808 -JGZ C3 C CR16 0 48.483 60.780 13.690 -JGZ N4 N NRD6 0 49.634 61.450 13.508 -JGZ C5 C CR6 0 49.998 62.298 14.497 -JGZ N6 N NRD6 0 49.269 62.494 15.630 -JGZ O7 O O2 0 47.380 61.978 16.889 -JGZ C8 C CR6 0 47.611 63.023 17.800 -JGZ N9 N NH1 0 51.163 62.997 14.342 -JGZ C10 C CH1 0 51.767 63.859 15.355 -JGZ C11 C CH2 0 53.258 64.035 15.123 -JGZ C12 C CH2 0 53.874 64.941 16.171 -JGZ N13 N NR6 0 53.156 66.241 16.236 -JGZ C14 C CH2 0 51.699 66.089 16.477 -JGZ C15 C CH2 0 51.074 65.209 15.415 -JGZ C16 C CR6 0 53.780 67.465 16.089 -JGZ C17 C CR16 0 53.361 68.366 15.099 -JGZ C18 C CR16 0 53.985 69.593 14.952 -JGZ C19 C CR6 0 55.038 69.938 15.794 -JGZ C20 C CR16 0 55.469 69.056 16.781 -JGZ C21 C CR16 0 54.843 67.829 16.927 -JGZ C22 C CR6 0 46.917 64.221 17.633 -JGZ C23 C CR16 0 47.162 65.244 18.544 -JGZ C24 C CR6 0 48.072 65.080 19.584 -JGZ C25 C CR16 0 48.748 63.871 19.717 -JGZ C26 C CR6 0 48.531 62.822 18.829 -JGZ C27 C CH3 0 49.266 61.517 18.977 -JGZ C28 C CH3 0 45.932 64.403 16.510 -JGZ C29 C CSP 0 48.311 66.153 20.516 -JGZ N30 N NSP 0 48.529 66.980 21.284 -JGZ S31 S S3 0 55.833 71.504 15.603 -JGZ N32 N NT2 0 54.736 72.575 15.132 -JGZ O33 O O 0 56.295 71.917 16.895 -JGZ O34 O O 0 56.781 71.376 14.536 -JGZ H2 H H 0 46.892 60.444 14.911 -JGZ H3 H H 0 48.210 60.188 13.022 -JGZ HN9 H H 0 51.571 62.919 13.571 -JGZ H10 H H 0 51.659 63.429 16.234 -JGZ H11 H H 0 53.698 63.154 15.151 -JGZ H11A H H 0 53.405 64.420 14.228 -JGZ H12 H H 0 54.826 65.102 15.951 -JGZ H12A H H 0 53.831 64.501 17.056 -JGZ H14 H H 0 51.267 66.980 16.468 -JGZ H14A H H 0 51.557 65.685 17.369 -JGZ H15 H H 0 50.119 65.081 15.616 -JGZ H15A H H 0 51.145 65.651 14.538 -JGZ H17 H H 0 52.648 68.135 14.529 -JGZ H18 H H 0 53.696 70.191 14.285 -JGZ H20 H H 0 56.181 69.290 17.349 -JGZ H21 H H 0 55.135 67.235 17.596 -JGZ H23 H H 0 46.700 66.061 18.447 -JGZ H25 H H 0 49.366 63.752 20.420 -JGZ H27 H H 0 49.902 61.578 19.708 -JGZ H27A H H 0 49.741 61.316 18.155 -JGZ H27B H H 0 48.631 60.806 19.163 -JGZ H28 H H 0 45.641 65.329 16.475 -JGZ H28A H H 0 45.161 63.831 16.657 -JGZ H28B H H 0 46.352 64.166 15.668 -JGZ HN32 H H 0 55.056 73.173 14.589 -JGZ HN3A H H 0 54.252 72.876 15.788 +JGZ C1 C1 C CR6 0 48.106 61.820 15.806 +JGZ C2 C2 C CR16 0 47.650 60.701 15.122 +JGZ C3 C3 C CR16 0 48.498 60.246 14.130 +JGZ N4 N4 N N20 0 49.653 60.840 13.789 +JGZ C5 C5 C CR6 0 49.996 61.938 14.495 +JGZ N6 N6 N N20 0 49.211 62.463 15.468 +JGZ O7 O7 O O 0 47.323 62.375 16.782 +JGZ C8 C8 C CR6 0 47.695 63.394 17.719 +JGZ N9 N9 N NH1 0 51.141 62.574 14.196 +JGZ C10 C10 C CH1 0 51.702 63.673 14.997 +JGZ C11 C11 C CH2 0 53.226 63.759 15.036 +JGZ C12 C12 C CH2 0 53.707 64.886 15.950 +JGZ N13 N13 N NH0 0 53.037 66.199 15.690 +JGZ C14 C14 C CH2 0 51.553 66.108 15.559 +JGZ C15 C15 C CH2 0 51.130 65.025 14.576 +JGZ C16 C16 C CR6 0 53.726 67.428 15.767 +JGZ C17 C17 C CR16 0 53.326 68.565 15.036 +JGZ C18 C18 C CR16 0 53.987 69.777 15.145 +JGZ C19 C19 C CR6 0 55.039 69.914 16.035 +JGZ C20 C20 C CR16 0 55.439 68.832 16.800 +JGZ C21 C21 C CR16 0 54.777 67.621 16.686 +JGZ C22 C22 C CR6 0 46.863 64.508 17.757 +JGZ C23 C23 C CR16 0 47.165 65.532 18.649 +JGZ C24 C24 C CR6 0 48.199 65.389 19.560 +JGZ C25 C25 C CR16 0 48.966 64.234 19.560 +JGZ C26 C26 C CR6 0 48.720 63.203 18.655 +JGZ C27 C27 C CH3 0 49.577 61.960 18.720 +JGZ C28 C28 C CH3 0 45.761 64.675 16.744 +JGZ C29 C29 C CSP 0 48.478 66.443 20.506 +JGZ N30 N30 N NSP 0 48.700 67.280 21.253 +JGZ S31 S31 S S3 0 55.875 71.467 16.179 +JGZ N32 N32 N N32 0 54.793 72.642 16.046 +JGZ O33 O33 O O 0 56.419 71.555 17.494 +JGZ O34 O34 O O 0 56.752 71.578 15.061 +JGZ H2 H2 H H 0 46.850 60.261 15.341 +JGZ H3 H3 H H 0 48.248 59.478 13.659 +JGZ HN9 HN9 H H 0 51.553 62.323 13.489 +JGZ H10 H10 H H 0 51.423 63.522 15.932 +JGZ H11 H11 H H 0 53.572 63.906 14.125 +JGZ H11A H11A H H 0 53.588 62.902 15.362 +JGZ H12 H12 H H 0 54.675 64.986 15.830 +JGZ H12A H12A H H 0 53.550 64.630 16.884 +JGZ H14 H14 H H 0 51.185 66.963 15.262 +JGZ H14A H14A H H 0 51.165 65.914 16.441 +JGZ H15 H15 H H 0 50.146 64.970 14.550 +JGZ H15A H15A H H 0 51.448 65.256 13.671 +JGZ H17 H17 H H 0 52.625 68.495 14.414 +JGZ H18 H18 H H 0 53.717 70.506 14.622 +JGZ H20 H20 H H 0 56.150 68.919 17.403 +JGZ H21 H21 H H 0 55.068 66.903 17.217 +JGZ H23 H23 H H 0 46.638 66.316 18.645 +JGZ H25 H25 H H 0 49.671 64.137 20.181 +JGZ H27 H27 H H 0 50.347 62.112 19.295 +JGZ H27A H27A H H 0 49.899 61.725 17.839 +JGZ H27B H27B H H 0 49.054 61.223 19.078 +JGZ H28 H28 H H 0 45.207 65.439 16.977 +JGZ H28A H28A H H 0 45.205 63.878 16.729 +JGZ H28B H28B H H 0 46.147 64.815 15.863 +JGZ HN32 HN32 H H 0 54.156 72.586 16.620 +JGZ HN3A HN3A H H 0 54.561 72.803 15.234 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JGZ C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(OC[6a]){1|H<1>,1|N<2>,1|N<3>} +JGZ C2 C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H){1|C<3>} +JGZ C3 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|N<2>,1|N<3>,1|O<2>} +JGZ N4 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){1|C<3>,1|H<1>} +JGZ C5 C[6a](N[6a]C[6a])2(NC[6]H){1|C<3>,1|H<1>,1|O<2>} +JGZ N6 N[6a](C[6a]C[6a]O)(C[6a]N[6a]N){1|C<3>,1|H<1>} +JGZ O7 O(C[6a]C[6a]N[6a])(C[6a]C[6a]2) +JGZ C8 C[6a](C[6a]C[6a]C)2(OC[6a]){1|C<3>,2|H<1>} +JGZ N9 N(C[6a]N[6a]2)(C[6]C[6]2H)(H) +JGZ C10 C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|N<3>,4|H<1>} +JGZ C11 C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +JGZ C12 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{1|C<4>,1|N<3>,2|C<3>,3|H<1>} +JGZ N13 N[6](C[6a]C[6a]2)(C[6]C[6]HH)2{1|C<4>,2|C<3>,6|H<1>} +JGZ C14 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{1|C<4>,1|N<3>,2|C<3>,3|H<1>} +JGZ C15 C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +JGZ C16 C[6a](C[6a]C[6a]H)2(N[6]C[6]2){1|C<3>,2|C<4>,6|H<1>} +JGZ C17 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>,2|C<4>} +JGZ C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +JGZ C19 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +JGZ C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +JGZ C21 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>,2|C<4>} +JGZ C22 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CH3){1|C<2>,1|C<3>,1|C<4>} +JGZ C23 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|O<2>} +JGZ C24 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|C<4>} +JGZ C25 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|O<2>} +JGZ C26 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CH3){1|C<2>,1|C<3>,1|C<4>} +JGZ C27 C(C[6a]C[6a]2)(H)3 +JGZ C28 C(C[6a]C[6a]2)(H)3 +JGZ C29 C(C[6a]C[6a]2)(N) +JGZ N30 N(CC[6a]) +JGZ S31 S(C[6a]C[6a]2)(NHH)(O)2 +JGZ N32 N(SC[6a]OO)(H)2 +JGZ O33 O(SC[6a]NO) +JGZ O34 O(SC[6a]NO) +JGZ H2 H(C[6a]C[6a]2) +JGZ H3 H(C[6a]C[6a]N[6a]) +JGZ HN9 H(NC[6a]C[6]) +JGZ H10 H(C[6]C[6]2N) +JGZ H11 H(C[6]C[6]2H) +JGZ H11A H(C[6]C[6]2H) +JGZ H12 H(C[6]C[6]N[6]H) +JGZ H12A H(C[6]C[6]N[6]H) +JGZ H14 H(C[6]C[6]N[6]H) +JGZ H14A H(C[6]C[6]N[6]H) +JGZ H15 H(C[6]C[6]2H) +JGZ H15A H(C[6]C[6]2H) +JGZ H17 H(C[6a]C[6a]2) +JGZ H18 H(C[6a]C[6a]2) +JGZ H20 H(C[6a]C[6a]2) +JGZ H21 H(C[6a]C[6a]2) +JGZ H23 H(C[6a]C[6a]2) +JGZ H25 H(C[6a]C[6a]2) +JGZ H27 H(CC[6a]HH) +JGZ H27A H(CC[6a]HH) +JGZ H27B H(CC[6a]HH) +JGZ H28 H(CC[6a]HH) +JGZ H28A H(CC[6a]HH) +JGZ H28B H(CC[6a]HH) +JGZ HN32 H(NHS) +JGZ HN3A H(NHS) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JGZ C1 C2 DOUBLE y 1.382 0.0100 1.382 0.0100 -JGZ C1 N6 SINGLE y 1.320 0.0100 1.320 0.0100 -JGZ C1 O7 SINGLE n 1.362 0.0100 1.362 0.0100 -JGZ C2 C3 SINGLE y 1.375 0.0149 1.375 0.0149 -JGZ C3 N4 DOUBLE y 1.341 0.0100 1.341 0.0100 -JGZ N4 C5 SINGLE y 1.348 0.0100 1.348 0.0100 -JGZ C5 N6 DOUBLE y 1.353 0.0114 1.353 0.0114 -JGZ C5 N9 SINGLE n 1.350 0.0189 1.350 0.0189 -JGZ O7 C8 SINGLE n 1.402 0.0100 1.402 0.0100 -JGZ C8 C22 DOUBLE y 1.389 0.0100 1.389 0.0100 -JGZ C8 C26 SINGLE y 1.389 0.0100 1.389 0.0100 -JGZ N9 C10 SINGLE n 1.457 0.0100 1.457 0.0100 -JGZ C10 C11 SINGLE n 1.517 0.0100 1.517 0.0100 -JGZ C10 C15 SINGLE n 1.517 0.0100 1.517 0.0100 -JGZ C11 C12 SINGLE n 1.512 0.0143 1.512 0.0143 -JGZ C12 N13 SINGLE n 1.475 0.0200 1.475 0.0200 -JGZ N13 C14 SINGLE n 1.475 0.0200 1.475 0.0200 -JGZ N13 C16 SINGLE n 1.379 0.0200 1.379 0.0200 -JGZ C14 C15 SINGLE n 1.512 0.0143 1.512 0.0143 -JGZ C16 C17 DOUBLE y 1.398 0.0124 1.398 0.0124 -JGZ C16 C21 SINGLE y 1.398 0.0124 1.398 0.0124 -JGZ C17 C18 SINGLE y 1.381 0.0100 1.381 0.0100 -JGZ C18 C19 DOUBLE y 1.388 0.0100 1.388 0.0100 -JGZ C19 C20 SINGLE y 1.388 0.0100 1.388 0.0100 -JGZ C19 S31 SINGLE n 1.766 0.0100 1.766 0.0100 -JGZ C20 C21 DOUBLE y 1.381 0.0100 1.381 0.0100 -JGZ C22 C23 SINGLE y 1.387 0.0100 1.387 0.0100 -JGZ C22 C28 SINGLE n 1.503 0.0112 1.503 0.0112 -JGZ C23 C24 DOUBLE y 1.388 0.0100 1.388 0.0100 -JGZ C24 C25 SINGLE y 1.388 0.0100 1.388 0.0100 -JGZ C24 C29 SINGLE n 1.441 0.0104 1.441 0.0104 -JGZ C25 C26 DOUBLE y 1.387 0.0100 1.387 0.0100 -JGZ C26 C27 SINGLE n 1.503 0.0112 1.503 0.0112 -JGZ C29 N30 TRIPLE n 1.149 0.0200 1.149 0.0200 -JGZ S31 N32 SINGLE n 1.603 0.0110 1.603 0.0110 -JGZ S31 O33 DOUBLE n 1.433 0.0100 1.433 0.0100 -JGZ S31 O34 DOUBLE n 1.433 0.0100 1.433 0.0100 -JGZ C2 H2 SINGLE n 1.082 0.0130 0.933 0.0100 -JGZ C3 H3 SINGLE n 1.082 0.0130 0.934 0.0100 -JGZ N9 HN9 SINGLE n 1.016 0.0100 0.873 0.0200 -JGZ C10 H10 SINGLE n 1.089 0.0100 0.985 0.0100 -JGZ C11 H11 SINGLE n 1.089 0.0100 0.985 0.0100 -JGZ C11 H11A SINGLE n 1.089 0.0100 0.985 0.0100 -JGZ C12 H12 SINGLE n 1.089 0.0100 0.990 0.0100 -JGZ C12 H12A SINGLE n 1.089 0.0100 0.990 0.0100 -JGZ C14 H14 SINGLE n 1.089 0.0100 0.990 0.0100 -JGZ C14 H14A SINGLE n 1.089 0.0100 0.990 0.0100 -JGZ C15 H15 SINGLE n 1.089 0.0100 0.985 0.0100 -JGZ C15 H15A SINGLE n 1.089 0.0100 0.985 0.0100 -JGZ C17 H17 SINGLE n 1.082 0.0130 0.941 0.0150 -JGZ C18 H18 SINGLE n 1.082 0.0130 0.941 0.0197 -JGZ C20 H20 SINGLE n 1.082 0.0130 0.941 0.0197 -JGZ C21 H21 SINGLE n 1.082 0.0130 0.941 0.0150 -JGZ C23 H23 SINGLE n 1.082 0.0130 0.944 0.0123 -JGZ C25 H25 SINGLE n 1.082 0.0130 0.944 0.0123 -JGZ C27 H27 SINGLE n 1.089 0.0100 0.971 0.0135 -JGZ C27 H27A SINGLE n 1.089 0.0100 0.971 0.0135 -JGZ C27 H27B SINGLE n 1.089 0.0100 0.971 0.0135 -JGZ C28 H28 SINGLE n 1.089 0.0100 0.971 0.0135 -JGZ C28 H28A SINGLE n 1.089 0.0100 0.971 0.0135 -JGZ C28 H28B SINGLE n 1.089 0.0100 0.971 0.0135 -JGZ N32 HN32 SINGLE n 1.036 0.0160 0.869 0.0200 -JGZ N32 HN3A SINGLE n 1.036 0.0160 0.869 0.0200 +JGZ C1 C2 DOUBLE y 1.389 0.0100 1.389 0.0100 +JGZ C1 N6 SINGLE y 1.325 0.0100 1.325 0.0100 +JGZ C1 O7 SINGLE n 1.364 0.0100 1.364 0.0100 +JGZ C2 C3 SINGLE y 1.381 0.0102 1.381 0.0102 +JGZ C3 N4 DOUBLE y 1.341 0.0100 1.341 0.0100 +JGZ N4 C5 SINGLE y 1.346 0.0155 1.346 0.0155 +JGZ C5 N6 DOUBLE y 1.355 0.0120 1.355 0.0120 +JGZ C5 N9 SINGLE n 1.334 0.0100 1.334 0.0100 +JGZ O7 C8 SINGLE n 1.397 0.0200 1.397 0.0200 +JGZ C8 C22 DOUBLE y 1.387 0.0100 1.387 0.0100 +JGZ C8 C26 SINGLE y 1.387 0.0100 1.387 0.0100 +JGZ N9 C10 SINGLE n 1.462 0.0100 1.462 0.0100 +JGZ C10 C11 SINGLE n 1.519 0.0124 1.519 0.0124 +JGZ C10 C15 SINGLE n 1.519 0.0124 1.519 0.0124 +JGZ C11 C12 SINGLE n 1.513 0.0138 1.513 0.0138 +JGZ C12 N13 SINGLE n 1.466 0.0130 1.466 0.0130 +JGZ N13 C14 SINGLE n 1.466 0.0130 1.466 0.0130 +JGZ N13 C16 SINGLE n 1.385 0.0115 1.385 0.0115 +JGZ C14 C15 SINGLE n 1.513 0.0138 1.513 0.0138 +JGZ C16 C17 DOUBLE y 1.397 0.0117 1.397 0.0117 +JGZ C16 C21 SINGLE y 1.397 0.0117 1.397 0.0117 +JGZ C17 C18 SINGLE y 1.385 0.0100 1.385 0.0100 +JGZ C18 C19 DOUBLE y 1.387 0.0100 1.387 0.0100 +JGZ C19 C20 SINGLE y 1.387 0.0100 1.387 0.0100 +JGZ C19 S31 SINGLE n 1.767 0.0100 1.767 0.0100 +JGZ C20 C21 DOUBLE y 1.385 0.0100 1.385 0.0100 +JGZ C22 C23 SINGLE y 1.391 0.0100 1.391 0.0100 +JGZ C22 C28 SINGLE n 1.503 0.0116 1.503 0.0116 +JGZ C23 C24 DOUBLE y 1.389 0.0100 1.389 0.0100 +JGZ C24 C25 SINGLE y 1.389 0.0100 1.389 0.0100 +JGZ C24 C29 SINGLE n 1.444 0.0100 1.444 0.0100 +JGZ C25 C26 DOUBLE y 1.391 0.0100 1.391 0.0100 +JGZ C26 C27 SINGLE n 1.503 0.0116 1.503 0.0116 +JGZ C29 N30 TRIPLE n 1.143 0.0104 1.143 0.0104 +JGZ S31 N32 SINGLE n 1.602 0.0108 1.602 0.0108 +JGZ S31 O33 DOUBLE n 1.426 0.0100 1.426 0.0100 +JGZ S31 O34 DOUBLE n 1.426 0.0100 1.426 0.0100 +JGZ C2 H2 SINGLE n 1.085 0.0150 0.939 0.0100 +JGZ C3 H3 SINGLE n 1.085 0.0150 0.934 0.0100 +JGZ N9 HN9 SINGLE n 1.013 0.0120 0.854 0.0171 +JGZ C10 H10 SINGLE n 1.092 0.0100 0.987 0.0100 +JGZ C11 H11 SINGLE n 1.092 0.0100 0.986 0.0100 +JGZ C11 H11A SINGLE n 1.092 0.0100 0.986 0.0100 +JGZ C12 H12 SINGLE n 1.092 0.0100 0.981 0.0155 +JGZ C12 H12A SINGLE n 1.092 0.0100 0.981 0.0155 +JGZ C14 H14 SINGLE n 1.092 0.0100 0.981 0.0155 +JGZ C14 H14A SINGLE n 1.092 0.0100 0.981 0.0155 +JGZ C15 H15 SINGLE n 1.092 0.0100 0.986 0.0100 +JGZ C15 H15A SINGLE n 1.092 0.0100 0.986 0.0100 +JGZ C17 H17 SINGLE n 1.085 0.0150 0.941 0.0153 +JGZ C18 H18 SINGLE n 1.085 0.0150 0.937 0.0168 +JGZ C20 H20 SINGLE n 1.085 0.0150 0.937 0.0168 +JGZ C21 H21 SINGLE n 1.085 0.0150 0.941 0.0153 +JGZ C23 H23 SINGLE n 1.085 0.0150 0.945 0.0132 +JGZ C25 H25 SINGLE n 1.085 0.0150 0.945 0.0132 +JGZ C27 H27 SINGLE n 1.092 0.0100 0.972 0.0144 +JGZ C27 H27A SINGLE n 1.092 0.0100 0.972 0.0144 +JGZ C27 H27B SINGLE n 1.092 0.0100 0.972 0.0144 +JGZ C28 H28 SINGLE n 1.092 0.0100 0.972 0.0144 +JGZ C28 H28A SINGLE n 1.092 0.0100 0.972 0.0144 +JGZ C28 H28B SINGLE n 1.092 0.0100 0.972 0.0144 +JGZ N32 HN32 SINGLE n 1.018 0.0520 0.860 0.0200 +JGZ N32 HN3A SINGLE n 1.018 0.0520 0.860 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -161,115 +227,116 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JGZ C2 C1 N6 122.651 1.50 -JGZ C2 C1 O7 118.693 3.00 -JGZ N6 C1 O7 118.656 2.69 -JGZ C1 C2 C3 116.494 1.50 -JGZ C1 C2 H2 121.841 1.50 -JGZ C3 C2 H2 121.664 1.50 -JGZ C2 C3 N4 124.094 1.50 -JGZ C2 C3 H3 118.133 1.50 -JGZ N4 C3 H3 117.772 1.50 -JGZ C3 N4 C5 116.474 1.50 -JGZ N4 C5 N6 123.974 1.50 -JGZ N4 C5 N9 118.013 1.62 -JGZ N6 C5 N9 118.013 1.62 -JGZ C1 N6 C5 116.313 1.50 -JGZ C1 O7 C8 119.209 2.48 -JGZ O7 C8 C22 118.370 1.60 -JGZ O7 C8 C26 118.370 1.60 -JGZ C22 C8 C26 123.260 1.50 -JGZ C5 N9 C10 123.282 2.33 -JGZ C5 N9 HN9 117.846 2.15 -JGZ C10 N9 HN9 118.872 1.57 -JGZ N9 C10 C11 111.209 2.04 -JGZ N9 C10 C15 111.209 2.04 -JGZ N9 C10 H10 108.206 1.50 -JGZ C11 C10 C15 110.769 1.50 -JGZ C11 C10 H10 107.655 1.50 -JGZ C15 C10 H10 107.655 1.50 -JGZ C10 C11 C12 111.123 1.86 -JGZ C10 C11 H11 109.341 1.50 -JGZ C10 C11 H11A 109.341 1.50 -JGZ C12 C11 H11 109.491 1.50 -JGZ C12 C11 H11A 109.491 1.50 -JGZ H11 C11 H11A 108.048 1.50 -JGZ C11 C12 N13 110.478 1.50 -JGZ C11 C12 H12 109.565 1.50 -JGZ C11 C12 H12A 109.565 1.50 -JGZ N13 C12 H12 109.189 1.50 -JGZ N13 C12 H12A 109.189 1.50 -JGZ H12 C12 H12A 108.202 1.50 -JGZ C12 N13 C14 113.053 1.54 -JGZ C12 N13 C16 123.474 1.63 -JGZ C14 N13 C16 123.474 1.63 -JGZ N13 C14 C15 110.478 1.50 -JGZ N13 C14 H14 109.189 1.50 -JGZ N13 C14 H14A 109.189 1.50 -JGZ C15 C14 H14 109.565 1.50 -JGZ C15 C14 H14A 109.565 1.50 -JGZ H14 C14 H14A 108.202 1.50 -JGZ C10 C15 C14 111.123 1.86 -JGZ C10 C15 H15 109.341 1.50 -JGZ C10 C15 H15A 109.341 1.50 -JGZ C14 C15 H15 109.491 1.50 -JGZ C14 C15 H15A 109.491 1.50 -JGZ H15 C15 H15A 108.048 1.50 -JGZ N13 C16 C17 120.480 1.52 -JGZ N13 C16 C21 120.480 1.52 -JGZ C17 C16 C21 119.041 1.78 -JGZ C16 C17 C18 120.642 1.50 -JGZ C16 C17 H17 119.724 1.50 -JGZ C18 C17 H17 119.634 1.50 -JGZ C17 C18 C19 119.630 1.50 -JGZ C17 C18 H18 120.088 1.50 -JGZ C19 C18 H18 120.282 1.50 -JGZ C18 C19 C20 120.415 1.50 -JGZ C18 C19 S31 119.792 1.50 -JGZ C20 C19 S31 119.792 1.50 -JGZ C19 C20 C21 119.630 1.50 -JGZ C19 C20 H20 120.282 1.50 -JGZ C21 C20 H20 120.088 1.50 -JGZ C16 C21 C20 120.642 1.50 -JGZ C16 C21 H21 119.724 1.50 -JGZ C20 C21 H21 119.634 1.50 -JGZ C8 C22 C23 117.839 1.50 -JGZ C8 C22 C28 121.095 1.50 -JGZ C23 C22 C28 121.066 1.50 -JGZ C22 C23 C24 120.964 1.50 -JGZ C22 C23 H23 118.926 1.50 -JGZ C24 C23 H23 120.110 1.50 -JGZ C23 C24 C25 119.133 1.50 -JGZ C23 C24 C29 120.434 1.50 -JGZ C25 C24 C29 120.434 1.50 -JGZ C24 C25 C26 120.964 1.50 -JGZ C24 C25 H25 120.110 1.50 -JGZ C26 C25 H25 118.926 1.50 -JGZ C8 C26 C25 117.839 1.50 -JGZ C8 C26 C27 121.095 1.50 -JGZ C25 C26 C27 121.066 1.50 -JGZ C26 C27 H27 109.597 1.50 -JGZ C26 C27 H27A 109.597 1.50 -JGZ C26 C27 H27B 109.597 1.50 -JGZ H27 C27 H27A 109.348 1.50 -JGZ H27 C27 H27B 109.348 1.50 -JGZ H27A C27 H27B 109.348 1.50 -JGZ C22 C28 H28 109.597 1.50 -JGZ C22 C28 H28A 109.597 1.50 -JGZ C22 C28 H28B 109.597 1.50 -JGZ H28 C28 H28A 109.348 1.50 -JGZ H28 C28 H28B 109.348 1.50 -JGZ H28A C28 H28B 109.348 1.50 -JGZ C24 C29 N30 177.968 1.50 -JGZ C19 S31 N32 108.480 1.50 -JGZ C19 S31 O33 107.472 1.50 -JGZ C19 S31 O34 107.472 1.50 -JGZ N32 S31 O33 107.154 1.50 -JGZ N32 S31 O34 107.154 1.50 -JGZ O33 S31 O34 118.954 1.50 -JGZ S31 N32 HN32 113.070 3.00 -JGZ S31 N32 HN3A 113.070 3.00 -JGZ HN32 N32 HN3A 115.993 3.00 +JGZ C2 C1 N6 122.889 1.50 +JGZ C2 C1 O7 117.609 1.50 +JGZ N6 C1 O7 119.501 3.00 +JGZ C1 C2 C3 115.223 1.50 +JGZ C1 C2 H2 122.681 1.50 +JGZ C3 C2 H2 122.096 1.50 +JGZ C2 C3 N4 124.372 1.50 +JGZ C2 C3 H3 117.902 1.50 +JGZ N4 C3 H3 117.726 1.50 +JGZ C3 N4 C5 116.723 1.50 +JGZ N4 C5 N6 124.280 2.05 +JGZ N4 C5 N9 117.860 1.50 +JGZ N6 C5 N9 117.860 1.50 +JGZ C1 N6 C5 116.512 1.50 +JGZ C1 O7 C8 118.953 3.00 +JGZ O7 C8 C22 118.635 1.50 +JGZ O7 C8 C26 118.635 1.50 +JGZ C22 C8 C26 122.729 1.81 +JGZ C5 N9 C10 123.381 1.50 +JGZ C5 N9 HN9 117.476 2.08 +JGZ C10 N9 HN9 119.142 1.50 +JGZ N9 C10 C11 110.857 3.00 +JGZ N9 C10 C15 110.857 3.00 +JGZ N9 C10 H10 108.274 1.50 +JGZ C11 C10 C15 110.630 1.50 +JGZ C11 C10 H10 107.760 1.78 +JGZ C15 C10 H10 107.760 1.78 +JGZ C10 C11 C12 111.198 2.51 +JGZ C10 C11 H11 109.327 1.50 +JGZ C10 C11 H11A 109.327 1.50 +JGZ C12 C11 H11 109.424 1.50 +JGZ C12 C11 H11A 109.424 1.50 +JGZ H11 C11 H11A 108.077 1.50 +JGZ C11 C12 N13 110.495 1.50 +JGZ C11 C12 H12 109.575 1.50 +JGZ C11 C12 H12A 109.575 1.50 +JGZ N13 C12 H12 109.518 1.50 +JGZ N13 C12 H12A 109.518 1.50 +JGZ H12 C12 H12A 108.210 1.50 +JGZ C12 N13 C14 114.630 2.38 +JGZ C12 N13 C16 122.685 3.00 +JGZ C14 N13 C16 122.685 3.00 +JGZ N13 C14 C15 110.495 1.50 +JGZ N13 C14 H14 109.518 1.50 +JGZ N13 C14 H14A 109.518 1.50 +JGZ C15 C14 H14 109.575 1.50 +JGZ C15 C14 H14A 109.575 1.50 +JGZ H14 C14 H14A 108.210 1.50 +JGZ C10 C15 C14 111.198 2.51 +JGZ C10 C15 H15 109.327 1.50 +JGZ C10 C15 H15A 109.327 1.50 +JGZ C14 C15 H15 109.424 1.50 +JGZ C14 C15 H15A 109.424 1.50 +JGZ H15 C15 H15A 108.077 1.50 +JGZ N13 C16 C17 120.416 1.83 +JGZ N13 C16 C21 120.416 1.83 +JGZ C17 C16 C21 119.169 3.00 +JGZ C16 C17 C18 120.576 1.50 +JGZ C16 C17 H17 119.730 1.50 +JGZ C18 C17 H17 119.694 1.50 +JGZ C17 C18 C19 119.597 1.50 +JGZ C17 C18 H18 120.156 1.50 +JGZ C19 C18 H18 120.242 1.50 +JGZ C18 C19 C20 120.494 1.50 +JGZ C18 C19 S31 119.753 1.50 +JGZ C20 C19 S31 119.753 1.50 +JGZ C19 C20 C21 119.597 1.50 +JGZ C19 C20 H20 120.242 1.50 +JGZ C21 C20 H20 120.156 1.50 +JGZ C16 C21 C20 120.576 1.50 +JGZ C16 C21 H21 119.730 1.50 +JGZ C20 C21 H21 119.694 1.50 +JGZ C8 C22 C23 117.817 1.50 +JGZ C8 C22 C28 121.025 1.50 +JGZ C23 C22 C28 121.158 1.50 +JGZ C22 C23 C24 120.632 1.50 +JGZ C22 C23 H23 118.975 1.50 +JGZ C24 C23 H23 120.393 1.50 +JGZ C23 C24 C25 120.373 1.50 +JGZ C23 C24 C29 119.814 1.50 +JGZ C25 C24 C29 119.814 1.50 +JGZ C24 C25 C26 120.632 1.50 +JGZ C24 C25 H25 120.393 1.50 +JGZ C26 C25 H25 118.975 1.50 +JGZ C8 C26 C25 117.817 1.50 +JGZ C8 C26 C27 121.025 1.50 +JGZ C25 C26 C27 121.158 1.50 +JGZ C26 C27 H27 109.613 1.50 +JGZ C26 C27 H27A 109.613 1.50 +JGZ C26 C27 H27B 109.613 1.50 +JGZ H27 C27 H27A 109.334 1.91 +JGZ H27 C27 H27B 109.334 1.91 +JGZ H27A C27 H27B 109.334 1.91 +JGZ C22 C28 H28 109.613 1.50 +JGZ C22 C28 H28A 109.613 1.50 +JGZ C22 C28 H28B 109.613 1.50 +JGZ H28 C28 H28A 109.334 1.91 +JGZ H28 C28 H28B 109.334 1.91 +JGZ H28A C28 H28B 109.334 1.91 +JGZ C24 C29 N30 180.000 3.00 +JGZ C19 S31 N32 108.409 1.50 +JGZ C19 S31 O33 107.403 1.50 +JGZ C19 S31 O34 107.403 1.50 +JGZ N32 S31 O33 107.150 1.50 +JGZ N32 S31 O34 107.150 1.50 +JGZ O33 S31 O34 119.006 1.50 +JGZ S31 N32 HN32 113.417 3.00 +JGZ S31 N32 HN3A 113.417 3.00 +JGZ HN32 N32 HN3A 116.246 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -280,40 +347,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JGZ const_23 O7 C1 C2 C3 180.000 10.0 2 -JGZ const_56 O7 C1 N6 C5 180.000 10.0 2 -JGZ sp2_sp2_1 C2 C1 O7 C8 180.000 5.0 2 -JGZ sp3_sp3_10 C10 C11 C12 N13 -60.000 10.0 3 -JGZ sp2_sp3_1 C14 N13 C12 C11 0.000 10.0 6 -JGZ sp2_sp3_7 C12 N13 C14 C15 0.000 10.0 6 -JGZ sp2_sp2_9 C17 C16 N13 C12 180.000 5.0 2 -JGZ sp3_sp3_19 N13 C14 C15 C10 60.000 10.0 3 -JGZ const_sp2_sp2_3 N13 C16 C17 C18 180.000 5.0 2 -JGZ const_63 N13 C16 C21 C20 180.000 10.0 2 -JGZ const_sp2_sp2_5 C16 C17 C18 C19 0.000 5.0 2 -JGZ const_10 C17 C18 C19 S31 180.000 10.0 2 -JGZ const_15 S31 C19 C20 C21 180.000 10.0 2 -JGZ sp2_sp3_21 C18 C19 S31 N32 30.000 10.0 6 -JGZ const_17 C19 C20 C21 C16 0.000 10.0 2 -JGZ const_25 C1 C2 C3 N4 0.000 10.0 2 -JGZ const_41 C28 C22 C23 C24 180.000 10.0 2 -JGZ sp2_sp3_25 C8 C22 C28 H28 150.000 10.0 6 -JGZ const_44 C22 C23 C24 C29 180.000 10.0 2 -JGZ const_49 C29 C24 C25 C26 180.000 10.0 2 -JGZ other_tor_1 N30 C29 C24 C23 90.000 10.0 1 -JGZ const_52 C24 C25 C26 C27 180.000 10.0 2 -JGZ sp2_sp3_31 C8 C26 C27 H27 150.000 10.0 6 -JGZ const_29 C2 C3 N4 C5 0.000 10.0 2 -JGZ sp3_sp3_38 HN32 N32 S31 O33 -60.000 10.0 3 -JGZ const_32 N9 C5 N4 C3 180.000 10.0 2 -JGZ const_34 N9 C5 N6 C1 180.000 10.0 2 -JGZ sp2_sp2_3 N4 C5 N9 C10 180.000 5.0 2 -JGZ sp2_sp2_7 C22 C8 O7 C1 180.000 5.0 2 -JGZ const_38 C28 C22 C8 O7 0.000 10.0 2 -JGZ const_60 C27 C26 C8 O7 0.000 10.0 2 -JGZ sp2_sp3_14 C5 N9 C10 C11 120.000 10.0 6 -JGZ sp3_sp3_7 N9 C10 C11 C12 180.000 10.0 3 -JGZ sp3_sp3_31 N9 C10 C15 C14 60.000 10.0 3 +JGZ const_0 O7 C1 C2 C3 180.000 0.0 1 +JGZ const_1 O7 C1 N6 C5 180.000 0.0 1 +JGZ sp2_sp2_1 C2 C1 O7 C8 180.000 5.0 2 +JGZ sp3_sp3_1 C10 C11 C12 N13 -60.000 10.0 3 +JGZ sp2_sp3_1 C14 N13 C12 C11 0.000 20.0 6 +JGZ sp2_sp3_2 C12 N13 C14 C15 0.000 20.0 6 +JGZ sp2_sp2_2 C17 C16 N13 C12 180.000 5.0 2 +JGZ sp3_sp3_2 N13 C14 C15 C10 60.000 10.0 3 +JGZ const_2 N13 C16 C17 C18 180.000 0.0 1 +JGZ const_3 N13 C16 C21 C20 180.000 0.0 1 +JGZ const_4 C16 C17 C18 C19 0.000 0.0 1 +JGZ const_5 C17 C18 C19 S31 180.000 0.0 1 +JGZ const_6 S31 C19 C20 C21 180.000 0.0 1 +JGZ sp2_sp3_3 C18 C19 S31 N32 30.000 20.0 6 +JGZ const_7 C19 C20 C21 C16 0.000 0.0 1 +JGZ const_8 C1 C2 C3 N4 0.000 0.0 1 +JGZ const_9 C28 C22 C23 C24 180.000 0.0 1 +JGZ sp2_sp3_4 C8 C22 C28 H28 150.000 20.0 6 +JGZ const_10 C22 C23 C24 C29 180.000 0.0 1 +JGZ const_11 C29 C24 C25 C26 180.000 0.0 1 +JGZ const_12 C24 C25 C26 C27 180.000 0.0 1 +JGZ sp2_sp3_5 C8 C26 C27 H27 150.000 20.0 6 +JGZ const_13 C2 C3 N4 C5 0.000 0.0 1 +JGZ sp3_sp3_3 HN32 N32 S31 O33 -60.000 10.0 3 +JGZ const_14 N9 C5 N4 C3 180.000 0.0 1 +JGZ const_15 N9 C5 N6 C1 180.000 0.0 1 +JGZ sp2_sp2_3 N4 C5 N9 C10 180.000 5.0 2 +JGZ sp2_sp2_4 C22 C8 O7 C1 180.000 5.0 2 +JGZ const_16 C28 C22 C8 O7 0.000 0.0 1 +JGZ const_17 C27 C26 C8 O7 0.000 0.0 1 +JGZ sp2_sp3_6 C5 N9 C10 C11 120.000 20.0 6 +JGZ sp3_sp3_4 N9 C10 C11 C12 180.000 10.0 3 +JGZ sp3_sp3_5 N9 C10 C15 C14 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -322,74 +389,107 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -JGZ chir_1 C10 N9 C11 C15 both -JGZ chir_2 S31 O33 O34 N32 both +JGZ chir_1 C10 N9 C11 C15 both +JGZ chir_2 S31 O33 O34 N32 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JGZ plan-1 C1 0.020 -JGZ plan-1 C2 0.020 -JGZ plan-1 C3 0.020 -JGZ plan-1 C5 0.020 -JGZ plan-1 H2 0.020 -JGZ plan-1 H3 0.020 -JGZ plan-1 N4 0.020 -JGZ plan-1 N6 0.020 -JGZ plan-1 N9 0.020 -JGZ plan-1 O7 0.020 -JGZ plan-2 C16 0.020 -JGZ plan-2 C17 0.020 -JGZ plan-2 C18 0.020 -JGZ plan-2 C19 0.020 -JGZ plan-2 C20 0.020 -JGZ plan-2 C21 0.020 -JGZ plan-2 H17 0.020 -JGZ plan-2 H18 0.020 -JGZ plan-2 H20 0.020 -JGZ plan-2 H21 0.020 -JGZ plan-2 N13 0.020 -JGZ plan-2 S31 0.020 -JGZ plan-3 C22 0.020 -JGZ plan-3 C23 0.020 -JGZ plan-3 C24 0.020 -JGZ plan-3 C25 0.020 -JGZ plan-3 C26 0.020 -JGZ plan-3 C27 0.020 -JGZ plan-3 C28 0.020 -JGZ plan-3 C29 0.020 -JGZ plan-3 C8 0.020 -JGZ plan-3 H23 0.020 -JGZ plan-3 H25 0.020 -JGZ plan-3 O7 0.020 -JGZ plan-4 C10 0.020 -JGZ plan-4 C5 0.020 -JGZ plan-4 HN9 0.020 -JGZ plan-4 N9 0.020 -JGZ plan-5 C12 0.020 -JGZ plan-5 C14 0.020 -JGZ plan-5 C16 0.020 -JGZ plan-5 N13 0.020 +JGZ plan-1 C1 0.020 +JGZ plan-1 C2 0.020 +JGZ plan-1 C3 0.020 +JGZ plan-1 C5 0.020 +JGZ plan-1 H2 0.020 +JGZ plan-1 H3 0.020 +JGZ plan-1 N4 0.020 +JGZ plan-1 N6 0.020 +JGZ plan-1 N9 0.020 +JGZ plan-1 O7 0.020 +JGZ plan-2 C16 0.020 +JGZ plan-2 C17 0.020 +JGZ plan-2 C18 0.020 +JGZ plan-2 C19 0.020 +JGZ plan-2 C20 0.020 +JGZ plan-2 C21 0.020 +JGZ plan-2 H17 0.020 +JGZ plan-2 H18 0.020 +JGZ plan-2 H20 0.020 +JGZ plan-2 H21 0.020 +JGZ plan-2 N13 0.020 +JGZ plan-2 S31 0.020 +JGZ plan-3 C22 0.020 +JGZ plan-3 C23 0.020 +JGZ plan-3 C24 0.020 +JGZ plan-3 C25 0.020 +JGZ plan-3 C26 0.020 +JGZ plan-3 C27 0.020 +JGZ plan-3 C28 0.020 +JGZ plan-3 C29 0.020 +JGZ plan-3 C8 0.020 +JGZ plan-3 H23 0.020 +JGZ plan-3 H25 0.020 +JGZ plan-3 O7 0.020 +JGZ plan-4 C10 0.020 +JGZ plan-4 C5 0.020 +JGZ plan-4 HN9 0.020 +JGZ plan-4 N9 0.020 +JGZ plan-5 C12 0.020 +JGZ plan-5 C14 0.020 +JGZ plan-5 C16 0.020 +JGZ plan-5 N13 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JGZ ring-1 C1 YES +JGZ ring-1 C2 YES +JGZ ring-1 C3 YES +JGZ ring-1 N4 YES +JGZ ring-1 C5 YES +JGZ ring-1 N6 YES +JGZ ring-2 C10 NO +JGZ ring-2 C11 NO +JGZ ring-2 C12 NO +JGZ ring-2 N13 NO +JGZ ring-2 C14 NO +JGZ ring-2 C15 NO +JGZ ring-3 C16 YES +JGZ ring-3 C17 YES +JGZ ring-3 C18 YES +JGZ ring-3 C19 YES +JGZ ring-3 C20 YES +JGZ ring-3 C21 YES +JGZ ring-4 C8 YES +JGZ ring-4 C22 YES +JGZ ring-4 C23 YES +JGZ ring-4 C24 YES +JGZ ring-4 C25 YES +JGZ ring-4 C26 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JGZ SMILES ACDLabs 12.01 N#Cc4cc(c(Oc1nc(ncc1)NC3CCN(c2ccc(cc2)S(=O)(=O)N)CC3)c(c4)C)C -JGZ SMILES_CANONICAL CACTVS 3.370 Cc1cc(cc(C)c1Oc2ccnc(NC3CCN(CC3)c4ccc(cc4)[S](N)(=O)=O)n2)C#N -JGZ SMILES CACTVS 3.370 Cc1cc(cc(C)c1Oc2ccnc(NC3CCN(CC3)c4ccc(cc4)[S](N)(=O)=O)n2)C#N -JGZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 Cc1cc(cc(c1Oc2ccnc(n2)NC3CCN(CC3)c4ccc(cc4)S(=O)(=O)N)C)C#N -JGZ SMILES "OpenEye OEToolkits" 1.7.0 Cc1cc(cc(c1Oc2ccnc(n2)NC3CCN(CC3)c4ccc(cc4)S(=O)(=O)N)C)C#N -JGZ InChI InChI 1.03 InChI=1S/C24H26N6O3S/c1-16-13-18(15-25)14-17(2)23(16)33-22-7-10-27-24(29-22)28-19-8-11-30(12-9-19)20-3-5-21(6-4-20)34(26,31)32/h3-7,10,13-14,19H,8-9,11-12H2,1-2H3,(H2,26,31,32)(H,27,28,29) -JGZ InChIKey InChI 1.03 GZMNOTZGPCNHSP-UHFFFAOYSA-N +JGZ SMILES ACDLabs 12.01 "N#Cc4cc(c(Oc1nc(ncc1)NC3CCN(c2ccc(cc2)S(=O)(=O)N)CC3)c(c4)C)C" +JGZ SMILES_CANONICAL CACTVS 3.370 "Cc1cc(cc(C)c1Oc2ccnc(NC3CCN(CC3)c4ccc(cc4)[S](N)(=O)=O)n2)C#N" +JGZ SMILES CACTVS 3.370 "Cc1cc(cc(C)c1Oc2ccnc(NC3CCN(CC3)c4ccc(cc4)[S](N)(=O)=O)n2)C#N" +JGZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cc(cc(c1Oc2ccnc(n2)NC3CCN(CC3)c4ccc(cc4)S(=O)(=O)N)C)C#N" +JGZ SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cc(cc(c1Oc2ccnc(n2)NC3CCN(CC3)c4ccc(cc4)S(=O)(=O)N)C)C#N" +JGZ InChI InChI 1.03 "InChI=1S/C24H26N6O3S/c1-16-13-18(15-25)14-17(2)23(16)33-22-7-10-27-24(29-22)28-19-8-11-30(12-9-19)20-3-5-21(6-4-20)34(26,31)32/h3-7,10,13-14,19H,8-9,11-12H2,1-2H3,(H2,26,31,32)(H,27,28,29)" +JGZ InChIKey InChI 1.03 GZMNOTZGPCNHSP-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JGZ acedrg 243 "dictionary generator" -JGZ acedrg_database 11 "data source" -JGZ rdkit 2017.03.2 "Chemoinformatics tool" -JGZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JGZ acedrg 326 "dictionary generator" +JGZ acedrg_database 12 "data source" +JGZ rdkit 2023.03.3 "Chemoinformatics tool" +JGZ servalcat 0.4.120 'optimization tool' diff --git a/j/JJD.cif b/j/JJD.cif index 8f8777607..e5888d44f 100644 --- a/j/JJD.cif +++ b/j/JJD.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,131 +7,188 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JJD JJD "2-[(4R)-4-(4-cyanophenyl)-5-ethanoyl-6-methyl-2-oxidanylidene-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]ethanoic acid" NON-POLYMER 50 33 . -# +JJD JJD "2-[(4R)-4-(4-cyanophenyl)-5-ethanoyl-6-methyl-2-oxidanylidene-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]ethanoic acid" NON-POLYMER 50 33 . + data_comp_JJD -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JJD C1 C CH1 0 -4.813 35.910 -4.854 -JJD N2 N NR6 0 -5.006 37.051 -3.927 -JJD C3 C CR6 0 -5.416 36.919 -2.632 -JJD N4 N NR6 0 -5.598 35.624 -2.147 -JJD C5 C CR6 0 -4.931 34.506 -2.743 -JJD C6 C CR6 0 -4.509 34.633 -4.082 -JJD C7 C CR6 0 -5.998 35.790 -5.809 -JJD C8 C CR16 0 -5.854 36.080 -7.161 -JJD C9 C CR16 0 -6.921 35.975 -8.034 -JJD C10 C CR6 0 -8.163 35.576 -7.558 -JJD C11 C CR16 0 -8.325 35.285 -6.210 -JJD C12 C CR16 0 -7.247 35.395 -5.350 -JJD C13 C CSP 0 -9.281 35.465 -8.461 -JJD N14 N NSP 0 -10.146 35.374 -9.212 -JJD C15 C C 0 -3.790 33.591 -4.856 -JJD O16 O O 0 -3.206 32.706 -4.246 -JJD C17 C CH3 0 -3.657 33.576 -6.355 -JJD C18 C CR6 0 -6.490 35.453 -1.011 -JJD C19 C CR16 0 -7.710 34.816 -1.165 -JJD C20 C CR6 0 -8.550 34.630 -0.073 -JJD C21 C CR16 0 -8.174 35.080 1.189 -JJD C22 C CR16 0 -6.946 35.705 1.339 -JJD C23 C CR16 0 -6.102 35.881 0.249 -JJD C24 C CT 0 -9.873 33.956 -0.259 -JJD F25 F F 0 -10.274 33.279 0.815 -JJD F26 F F 0 -9.881 33.072 -1.253 -JJD F27 F F 0 -10.850 34.815 -0.530 -JJD C28 C CH3 0 -4.721 33.296 -1.888 -JJD O29 O O 0 -5.597 37.900 -1.920 -JJD C30 C CH2 0 -4.736 38.384 -4.483 -JJD C31 C C 0 -3.425 38.980 -3.970 -JJD O32 O OC -1 -2.423 38.237 -4.004 -JJD O33 O O 0 -3.467 40.159 -3.563 -JJD H1 H H 0 -4.025 36.116 -5.403 -JJD H8 H H 0 -5.015 36.350 -7.489 -JJD H9 H H 0 -6.801 36.175 -8.946 -JJD H11 H H 0 -9.163 35.014 -5.878 -JJD H12 H H 0 -7.361 35.196 -4.437 -JJD H17 H H 0 -4.536 33.545 -6.757 -JJD H17A H H 0 -3.154 32.794 -6.627 -JJD H17B H H 0 -3.192 34.372 -6.650 -JJD H19 H H 0 -7.972 34.512 -2.020 -JJD H21 H H 0 -8.738 34.963 1.938 -JJD H22 H H 0 -6.677 36.011 2.189 -JJD H23 H H 0 -5.271 36.312 0.361 -JJD H28 H H 0 -5.049 32.511 -2.352 -JJD H28A H H 0 -5.190 33.380 -1.048 -JJD H28B H H 0 -3.776 33.186 -1.708 -JJD H30 H H 0 -5.475 38.985 -4.254 -JJD H30A H H 0 -4.696 38.331 -5.460 +JJD C1 C1 C CH1 0 -5.162 36.486 -4.944 +JJD N2 N2 N NH0 0 -5.299 37.393 -3.784 +JJD C3 C3 C CR6 0 -5.606 36.924 -2.518 +JJD N4 N4 N NH0 0 -5.558 35.482 -2.337 +JJD C5 C5 C CR6 0 -4.902 34.596 -3.330 +JJD C6 C6 C CR6 0 -4.513 35.170 -4.514 +JJD C7 C7 C CR6 0 -6.493 36.330 -5.686 +JJD C8 C8 C CR16 0 -6.626 36.799 -6.986 +JJD C9 C9 C CR16 0 -7.814 36.678 -7.678 +JJD C10 C10 C CR6 0 -8.906 36.084 -7.071 +JJD C11 C11 C CR16 0 -8.798 35.615 -5.773 +JJD C12 C12 C CR16 0 -7.603 35.744 -5.095 +JJD C13 C13 C CSP 0 -10.150 35.955 -7.785 +JJD N14 N14 N NSP 0 -11.138 35.852 -8.351 +JJD C15 C15 C C 0 -3.542 34.586 -5.481 +JJD O16 O16 O O 0 -2.639 33.882 -5.052 +JJD C17 C17 C CH3 0 -3.342 34.782 -6.965 +JJD C18 C18 C CR6 0 -6.135 35.004 -1.071 +JJD C19 C19 C CR16 0 -7.131 34.029 -1.056 +JJD C20 C20 C CR6 0 -7.644 33.547 0.139 +JJD C21 C21 C CR16 0 -7.138 33.994 1.349 +JJD C22 C22 C CR16 0 -6.117 34.920 1.344 +JJD C23 C23 C CR16 0 -5.596 35.398 0.145 +JJD C24 C24 C CT 0 -8.755 32.549 0.128 +JJD F25 F25 F F 0 -8.654 31.628 1.073 +JJD F26 F26 F F 0 -8.852 31.836 -0.985 +JJD F27 F27 F F 0 -9.941 33.105 0.298 +JJD C28 C28 C CH3 0 -4.609 33.146 -2.996 +JJD O29 O29 O O 0 -5.958 37.703 -1.604 +JJD C30 C30 C CH2 0 -5.156 38.845 -4.024 +JJD C31 C31 C C 0 -3.835 39.360 -3.462 +JJD O32 O32 O OC -1 -3.882 39.971 -2.381 +JJD O33 O33 O O 0 -2.818 39.124 -4.136 +JJD H1 H1 H H 0 -4.540 36.921 -5.571 +JJD H8 H8 H H 0 -5.885 37.205 -7.411 +JJD H9 H9 H H 0 -7.876 37.001 -8.562 +JJD H11 H11 H H 0 -9.536 35.209 -5.349 +JJD H12 H12 H H 0 -7.539 35.420 -4.209 +JJD H17 H17 H H 0 -4.070 35.301 -7.337 +JJD H17A H17A H H 0 -3.311 33.918 -7.403 +JJD H17B H17B H H 0 -2.505 35.248 -7.117 +JJD H19 H19 H H 0 -7.499 33.728 -1.876 +JJD H21 H21 H H 0 -7.479 33.668 2.167 +JJD H22 H22 H H 0 -5.760 35.227 2.161 +JJD H23 H23 H H 0 -4.905 36.038 0.162 +JJD H28 H28 H H 0 -4.643 32.610 -3.804 +JJD H28A H28A H H 0 -5.257 32.793 -2.377 +JJD H28B H28B H H 0 -3.723 33.077 -2.605 +JJD H30 H30 H H 0 -5.894 39.318 -3.587 +JJD H30A H30A H H 0 -5.197 39.063 -4.980 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JJD C1 C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]C)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>} +JJD N2 N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(CCHH){5|C<3>} +JJD C3 C[6](N[6]C[6a]C[6])(N[6]C[6]C)(O){1|C<4>,1|H<1>,4|C<3>} +JJD N4 N[6](C[6a]C[6a]2)(C[6]C[6]C)(C[6]N[6]O){2|C<4>,2|H<1>,3|C<3>} +JJD C5 C[6](N[6]C[6a]C[6])(C[6]C[6]C)(CH3){1|H<1>,1|N<3>,1|O<1>,3|C<3>} +JJD C6 C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CCO){1|C<4>,4|C<3>} +JJD C7 C[6a](C[6]C[6]N[6]H)(C[6a]C[6a]H)2{1|C<4>,2|H<1>,4|C<3>} +JJD C8 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<2>,1|N<3>,2|C<3>,2|H<1>} +JJD C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +JJD C10 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +JJD C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +JJD C12 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<2>,1|N<3>,2|C<3>,2|H<1>} +JJD C13 C(C[6a]C[6a]2)(N) +JJD N14 N(CC[6a]) +JJD C15 C(C[6]C[6]2)(CH3)(O) +JJD O16 O(CC[6]C) +JJD C17 C(CC[6]O)(H)3 +JJD C18 C[6a](C[6a]C[6a]H)2(N[6]C[6]2){1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>} +JJD C19 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +JJD C20 C[6a](C[6a]C[6a]H)2(CF3){1|C<3>,1|H<1>,1|N<3>} +JJD C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +JJD C22 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<3>} +JJD C23 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +JJD C24 C(C[6a]C[6a]2)(F)3 +JJD F25 F(CC[6a]FF) +JJD F26 F(CC[6a]FF) +JJD F27 F(CC[6a]FF) +JJD C28 C(C[6]C[6]N[6])(H)3 +JJD O29 O(C[6]N[6]2) +JJD C30 C(N[6]C[6]2)(COO)(H)2 +JJD C31 C(CN[6]HH)(O)2 +JJD O32 O(CCO) +JJD O33 O(CCO) +JJD H1 H(C[6]C[6a]C[6]N[6]) +JJD H8 H(C[6a]C[6a]2) +JJD H9 H(C[6a]C[6a]2) +JJD H11 H(C[6a]C[6a]2) +JJD H12 H(C[6a]C[6a]2) +JJD H17 H(CCHH) +JJD H17A H(CCHH) +JJD H17B H(CCHH) +JJD H19 H(C[6a]C[6a]2) +JJD H21 H(C[6a]C[6a]2) +JJD H22 H(C[6a]C[6a]2) +JJD H23 H(C[6a]C[6a]2) +JJD H28 H(CC[6]HH) +JJD H28A H(CC[6]HH) +JJD H28B H(CC[6]HH) +JJD H30 H(CN[6]CH) +JJD H30A H(CN[6]CH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JJD C1 C7 SINGLE n 1.524 0.0100 1.524 0.0100 -JJD C1 C6 SINGLE n 1.515 0.0100 1.515 0.0100 -JJD C1 N2 SINGLE n 1.474 0.0122 1.474 0.0122 -JJD N2 C30 SINGLE n 1.459 0.0129 1.459 0.0129 -JJD N2 C3 SINGLE n 1.336 0.0200 1.336 0.0200 -JJD C3 N4 SINGLE n 1.365 0.0200 1.365 0.0200 -JJD C3 O29 DOUBLE n 1.222 0.0118 1.222 0.0118 -JJD N4 C5 SINGLE n 1.394 0.0200 1.394 0.0200 -JJD N4 C18 SINGLE n 1.448 0.0101 1.448 0.0101 -JJD C5 C6 DOUBLE n 1.376 0.0200 1.376 0.0200 -JJD C5 C28 SINGLE n 1.487 0.0123 1.487 0.0123 -JJD C6 C15 SINGLE n 1.472 0.0100 1.472 0.0100 -JJD C7 C8 DOUBLE y 1.384 0.0100 1.384 0.0100 -JJD C7 C12 SINGLE y 1.384 0.0100 1.384 0.0100 -JJD C8 C9 SINGLE y 1.380 0.0100 1.380 0.0100 -JJD C9 C10 DOUBLE y 1.386 0.0100 1.386 0.0100 -JJD C10 C13 SINGLE n 1.441 0.0112 1.441 0.0112 -JJD C10 C11 SINGLE y 1.386 0.0100 1.386 0.0100 -JJD C11 C12 DOUBLE y 1.380 0.0100 1.380 0.0100 -JJD C13 N14 TRIPLE n 1.149 0.0200 1.149 0.0200 -JJD C15 C17 SINGLE n 1.497 0.0144 1.497 0.0144 -JJD C15 O16 DOUBLE n 1.222 0.0178 1.222 0.0178 -JJD C18 C19 DOUBLE y 1.382 0.0100 1.382 0.0100 -JJD C18 C23 SINGLE y 1.381 0.0102 1.381 0.0102 -JJD C19 C20 SINGLE y 1.385 0.0100 1.385 0.0100 -JJD C20 C24 SINGLE n 1.491 0.0100 1.491 0.0100 -JJD C20 C21 DOUBLE y 1.386 0.0100 1.386 0.0100 -JJD C21 C22 SINGLE y 1.380 0.0131 1.380 0.0131 -JJD C22 C23 DOUBLE y 1.385 0.0100 1.385 0.0100 -JJD C24 F26 SINGLE n 1.329 0.0183 1.329 0.0183 -JJD C24 F27 SINGLE n 1.329 0.0183 1.329 0.0183 -JJD C24 F25 SINGLE n 1.329 0.0183 1.329 0.0183 -JJD C30 C31 SINGLE n 1.527 0.0103 1.527 0.0103 -JJD C31 O33 DOUBLE n 1.247 0.0187 1.247 0.0187 -JJD C31 O32 SINGLE n 1.247 0.0187 1.247 0.0187 -JJD C1 H1 SINGLE n 1.089 0.0100 0.983 0.0100 -JJD C8 H8 SINGLE n 1.082 0.0130 0.941 0.0171 -JJD C9 H9 SINGLE n 1.082 0.0130 0.941 0.0168 -JJD C11 H11 SINGLE n 1.082 0.0130 0.941 0.0168 -JJD C12 H12 SINGLE n 1.082 0.0130 0.941 0.0171 -JJD C17 H17 SINGLE n 1.089 0.0100 0.968 0.0138 -JJD C17 H17A SINGLE n 1.089 0.0100 0.968 0.0138 -JJD C17 H17B SINGLE n 1.089 0.0100 0.968 0.0138 -JJD C19 H19 SINGLE n 1.082 0.0130 0.944 0.0100 -JJD C21 H21 SINGLE n 1.082 0.0130 0.944 0.0174 -JJD C22 H22 SINGLE n 1.082 0.0130 0.943 0.0185 -JJD C23 H23 SINGLE n 1.082 0.0130 0.943 0.0125 -JJD C28 H28 SINGLE n 1.089 0.0100 0.969 0.0150 -JJD C28 H28A SINGLE n 1.089 0.0100 0.969 0.0150 -JJD C28 H28B SINGLE n 1.089 0.0100 0.969 0.0150 -JJD C30 H30 SINGLE n 1.089 0.0100 0.979 0.0148 -JJD C30 H30A SINGLE n 1.089 0.0100 0.979 0.0148 +JJD C1 C7 SINGLE n 1.524 0.0100 1.524 0.0100 +JJD C1 C6 SINGLE n 1.518 0.0100 1.518 0.0100 +JJD C1 N2 SINGLE n 1.469 0.0109 1.469 0.0109 +JJD N2 C30 SINGLE n 1.466 0.0118 1.466 0.0118 +JJD N2 C3 SINGLE n 1.352 0.0200 1.352 0.0200 +JJD C3 N4 SINGLE n 1.408 0.0200 1.408 0.0200 +JJD C3 O29 DOUBLE n 1.237 0.0200 1.237 0.0200 +JJD N4 C5 SINGLE n 1.407 0.0200 1.407 0.0200 +JJD N4 C18 SINGLE n 1.456 0.0100 1.456 0.0100 +JJD C5 C6 DOUBLE n 1.356 0.0100 1.356 0.0100 +JJD C5 C28 SINGLE n 1.505 0.0100 1.505 0.0100 +JJD C6 C15 SINGLE n 1.472 0.0100 1.472 0.0100 +JJD C7 C8 DOUBLE y 1.384 0.0100 1.384 0.0100 +JJD C7 C12 SINGLE y 1.384 0.0100 1.384 0.0100 +JJD C8 C9 SINGLE y 1.380 0.0100 1.380 0.0100 +JJD C9 C10 DOUBLE y 1.386 0.0113 1.386 0.0113 +JJD C10 C13 SINGLE n 1.440 0.0107 1.440 0.0107 +JJD C10 C11 SINGLE y 1.386 0.0113 1.386 0.0113 +JJD C11 C12 DOUBLE y 1.380 0.0100 1.380 0.0100 +JJD C13 N14 TRIPLE n 1.143 0.0104 1.143 0.0104 +JJD C15 C17 SINGLE n 1.498 0.0135 1.498 0.0135 +JJD C15 O16 DOUBLE n 1.221 0.0145 1.221 0.0145 +JJD C18 C19 DOUBLE y 1.390 0.0117 1.390 0.0117 +JJD C18 C23 SINGLE y 1.381 0.0114 1.381 0.0114 +JJD C19 C20 SINGLE y 1.385 0.0100 1.385 0.0100 +JJD C20 C24 SINGLE n 1.488 0.0103 1.488 0.0103 +JJD C20 C21 DOUBLE y 1.386 0.0100 1.386 0.0100 +JJD C21 C22 SINGLE y 1.379 0.0116 1.379 0.0116 +JJD C22 C23 DOUBLE y 1.391 0.0100 1.391 0.0100 +JJD C24 F26 SINGLE n 1.323 0.0200 1.323 0.0200 +JJD C24 F27 SINGLE n 1.323 0.0200 1.323 0.0200 +JJD C24 F25 SINGLE n 1.323 0.0200 1.323 0.0200 +JJD C30 C31 SINGLE n 1.524 0.0124 1.524 0.0124 +JJD C31 O33 DOUBLE n 1.242 0.0171 1.242 0.0171 +JJD C31 O32 SINGLE n 1.242 0.0171 1.242 0.0171 +JJD C1 H1 SINGLE n 1.092 0.0100 0.985 0.0100 +JJD C8 H8 SINGLE n 1.085 0.0150 0.946 0.0100 +JJD C9 H9 SINGLE n 1.085 0.0150 0.943 0.0163 +JJD C11 H11 SINGLE n 1.085 0.0150 0.943 0.0163 +JJD C12 H12 SINGLE n 1.085 0.0150 0.946 0.0100 +JJD C17 H17 SINGLE n 1.092 0.0100 0.970 0.0138 +JJD C17 H17A SINGLE n 1.092 0.0100 0.970 0.0138 +JJD C17 H17B SINGLE n 1.092 0.0100 0.970 0.0138 +JJD C19 H19 SINGLE n 1.085 0.0150 0.948 0.0100 +JJD C21 H21 SINGLE n 1.085 0.0150 0.944 0.0143 +JJD C22 H22 SINGLE n 1.085 0.0150 0.943 0.0184 +JJD C23 H23 SINGLE n 1.085 0.0150 0.942 0.0127 +JJD C28 H28 SINGLE n 1.092 0.0100 0.971 0.0157 +JJD C28 H28A SINGLE n 1.092 0.0100 0.971 0.0157 +JJD C28 H28B SINGLE n 1.092 0.0100 0.971 0.0157 +JJD C30 H30 SINGLE n 1.092 0.0100 0.980 0.0158 +JJD C30 H30A SINGLE n 1.092 0.0100 0.980 0.0158 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -140,94 +196,95 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JJD C7 C1 C6 113.270 1.50 -JJD C7 C1 N2 111.369 1.50 -JJD C7 C1 H1 106.778 1.50 -JJD C6 C1 N2 109.608 1.50 -JJD C6 C1 H1 107.787 1.50 -JJD N2 C1 H1 108.013 1.50 -JJD C1 N2 C30 116.930 1.78 -JJD C1 N2 C3 123.234 2.69 -JJD C30 N2 C3 119.836 1.50 -JJD N2 C3 N4 116.846 2.84 -JJD N2 C3 O29 121.497 1.50 -JJD N4 C3 O29 121.657 1.50 -JJD C3 N4 C5 121.599 1.50 -JJD C3 N4 C18 117.748 2.15 -JJD C5 N4 C18 120.653 1.50 -JJD N4 C5 C6 118.336 1.66 -JJD N4 C5 C28 115.901 1.66 -JJD C6 C5 C28 125.763 1.83 -JJD C1 C6 C5 121.022 1.50 -JJD C1 C6 C15 114.145 1.50 -JJD C5 C6 C15 124.833 2.41 -JJD C1 C7 C8 120.846 1.81 -JJD C1 C7 C12 120.846 1.81 -JJD C8 C7 C12 118.308 1.50 -JJD C7 C8 C9 121.011 1.50 -JJD C7 C8 H8 119.446 1.50 -JJD C9 C8 H8 119.544 1.50 -JJD C8 C9 C10 119.773 1.50 -JJD C8 C9 H9 119.798 1.50 -JJD C10 C9 H9 120.429 1.50 -JJD C9 C10 C13 119.938 1.50 -JJD C9 C10 C11 120.124 1.50 -JJD C13 C10 C11 119.938 1.50 -JJD C10 C11 C12 119.773 1.50 -JJD C10 C11 H11 120.429 1.50 -JJD C12 C11 H11 119.798 1.50 -JJD C7 C12 C11 121.011 1.50 -JJD C7 C12 H12 119.446 1.50 -JJD C11 C12 H12 119.544 1.50 -JJD C10 C13 N14 177.968 1.50 -JJD C6 C15 C17 122.707 1.50 -JJD C6 C15 O16 117.901 1.50 -JJD C17 C15 O16 119.392 1.97 -JJD C15 C17 H17 109.471 1.50 -JJD C15 C17 H17A 109.471 1.50 -JJD C15 C17 H17B 109.471 1.50 -JJD H17 C17 H17A 109.450 1.50 -JJD H17 C17 H17B 109.450 1.50 -JJD H17A C17 H17B 109.450 1.50 -JJD N4 C18 C19 120.374 1.50 -JJD N4 C18 C23 120.374 1.50 -JJD C19 C18 C23 119.252 2.20 -JJD C18 C19 C20 120.727 1.50 -JJD C18 C19 H19 119.858 1.50 -JJD C20 C19 H19 119.416 1.50 -JJD C19 C20 C24 118.995 1.50 -JJD C19 C20 C21 121.449 1.50 -JJD C24 C20 C21 119.556 1.50 -JJD C20 C21 C22 118.825 1.50 -JJD C20 C21 H21 120.807 1.50 -JJD C22 C21 H21 120.368 1.50 -JJD C21 C22 C23 120.132 1.50 -JJD C21 C22 H22 120.051 1.50 -JJD C23 C22 H22 119.817 1.50 -JJD C18 C23 C22 119.616 1.50 -JJD C18 C23 H23 120.025 1.50 -JJD C22 C23 H23 120.359 1.50 -JJD C20 C24 F26 112.813 1.50 -JJD C20 C24 F27 112.813 1.50 -JJD C20 C24 F25 112.813 1.50 -JJD F26 C24 F27 105.974 1.50 -JJD F26 C24 F25 105.974 1.50 -JJD F27 C24 F25 105.974 1.50 -JJD C5 C28 H28 109.772 1.50 -JJD C5 C28 H28A 109.772 1.50 -JJD C5 C28 H28B 109.772 1.50 -JJD H28 C28 H28A 109.380 1.50 -JJD H28 C28 H28B 109.380 1.50 -JJD H28A C28 H28B 109.380 1.50 -JJD N2 C30 C31 112.097 1.90 -JJD N2 C30 H30 108.951 1.91 -JJD N2 C30 H30A 108.951 1.91 -JJD C31 C30 H30 109.140 1.50 -JJD C31 C30 H30A 109.140 1.50 -JJD H30 C30 H30A 107.810 1.50 -JJD C30 C31 O33 116.591 1.83 -JJD C30 C31 O32 116.595 1.83 -JJD O33 C31 O32 126.822 1.50 +JJD C7 C1 C6 113.213 2.13 +JJD C7 C1 N2 111.114 1.50 +JJD C7 C1 H1 106.840 1.50 +JJD C6 C1 N2 109.511 1.50 +JJD C6 C1 H1 107.874 1.50 +JJD N2 C1 H1 107.838 1.50 +JJD C1 N2 C30 117.885 1.50 +JJD C1 N2 C3 121.528 3.00 +JJD C30 N2 C3 120.587 3.00 +JJD N2 C3 N4 115.550 1.50 +JJD N2 C3 O29 122.485 2.21 +JJD N4 C3 O29 121.965 1.50 +JJD C3 N4 C5 123.348 1.50 +JJD C3 N4 C18 116.418 3.00 +JJD C5 N4 C18 120.233 1.50 +JJD N4 C5 C6 118.212 1.50 +JJD N4 C5 C28 115.915 2.32 +JJD C6 C5 C28 125.873 2.62 +JJD C1 C6 C5 120.968 1.92 +JJD C1 C6 C15 115.257 3.00 +JJD C5 C6 C15 123.774 3.00 +JJD C1 C7 C8 120.842 3.00 +JJD C1 C7 C12 120.842 3.00 +JJD C8 C7 C12 118.317 1.50 +JJD C7 C8 C9 121.012 1.50 +JJD C7 C8 H8 119.447 1.50 +JJD C9 C8 H8 119.541 1.50 +JJD C8 C9 C10 119.802 1.50 +JJD C8 C9 H9 119.815 1.50 +JJD C10 C9 H9 120.383 1.50 +JJD C9 C10 C13 119.972 1.50 +JJD C9 C10 C11 120.056 1.50 +JJD C13 C10 C11 119.972 1.50 +JJD C10 C11 C12 119.802 1.50 +JJD C10 C11 H11 120.383 1.50 +JJD C12 C11 H11 119.815 1.50 +JJD C7 C12 C11 121.012 1.50 +JJD C7 C12 H12 119.447 1.50 +JJD C11 C12 H12 119.541 1.50 +JJD C10 C13 N14 180.000 3.00 +JJD C6 C15 C17 121.418 3.00 +JJD C6 C15 O16 119.172 3.00 +JJD C17 C15 O16 119.410 3.00 +JJD C15 C17 H17 109.517 1.50 +JJD C15 C17 H17A 109.517 1.50 +JJD C15 C17 H17B 109.517 1.50 +JJD H17 C17 H17A 109.410 1.54 +JJD H17 C17 H17B 109.410 1.54 +JJD H17A C17 H17B 109.410 1.54 +JJD N4 C18 C19 120.379 1.50 +JJD N4 C18 C23 120.142 1.50 +JJD C19 C18 C23 119.480 3.00 +JJD C18 C19 C20 120.670 1.50 +JJD C18 C19 H19 119.920 1.50 +JJD C20 C19 H19 119.410 1.50 +JJD C19 C20 C24 119.037 1.50 +JJD C19 C20 C21 121.392 1.50 +JJD C24 C20 C21 119.571 1.50 +JJD C20 C21 C22 118.833 1.50 +JJD C20 C21 H21 120.805 1.50 +JJD C22 C21 H21 120.361 1.50 +JJD C21 C22 C23 120.037 1.50 +JJD C21 C22 H22 120.089 1.50 +JJD C23 C22 H22 119.874 1.50 +JJD C18 C23 C22 119.588 1.50 +JJD C18 C23 H23 120.085 1.50 +JJD C22 C23 H23 120.327 1.50 +JJD C20 C24 F26 112.985 1.80 +JJD C20 C24 F27 112.985 1.80 +JJD C20 C24 F25 112.985 1.80 +JJD F26 C24 F27 105.767 3.00 +JJD F26 C24 F25 105.767 3.00 +JJD F27 C24 F25 105.767 3.00 +JJD C5 C28 H28 109.591 1.50 +JJD C5 C28 H28A 109.591 1.50 +JJD C5 C28 H28B 109.591 1.50 +JJD H28 C28 H28A 109.328 2.26 +JJD H28 C28 H28B 109.328 2.26 +JJD H28A C28 H28B 109.328 2.26 +JJD N2 C30 C31 111.967 3.00 +JJD N2 C30 H30 108.979 3.00 +JJD N2 C30 H30A 108.979 3.00 +JJD C31 C30 H30 109.133 1.50 +JJD C31 C30 H30A 109.133 1.50 +JJD H30 C30 H30A 107.914 1.50 +JJD C30 C31 O33 116.657 3.00 +JJD C30 C31 O32 116.660 3.00 +JJD O33 C31 O32 126.689 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -238,33 +295,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JJD sp2_sp3_17 C30 N2 C1 C7 -60.000 10.0 6 -JJD sp2_sp3_5 C15 C6 C1 C7 -60.000 10.0 6 -JJD sp2_sp3_7 C8 C7 C1 C6 150.000 10.0 6 -JJD const_17 C10 C11 C12 C7 0.000 10.0 2 -JJD sp2_sp3_34 O16 C15 C17 H17 180.000 10.0 6 -JJD const_23 N4 C18 C19 C20 180.000 10.0 2 -JJD const_47 N4 C18 C23 C22 180.000 10.0 2 -JJD const_26 C18 C19 C20 C24 180.000 10.0 2 -JJD const_31 C24 C20 C21 C22 180.000 10.0 2 -JJD sp2_sp3_37 C19 C20 C24 F26 150.000 10.0 6 -JJD sp2_sp2_16 O29 C3 N2 C30 0.000 5.0 2 -JJD sp2_sp3_20 C1 N2 C30 C31 -90.000 10.0 6 -JJD const_33 C20 C21 C22 C23 0.000 10.0 2 -JJD const_37 C21 C22 C23 C18 0.000 10.0 2 -JJD sp2_sp3_44 O33 C31 C30 N2 120.000 10.0 6 -JJD sp2_sp2_11 O29 C3 N4 C5 180.000 5.0 2 -JJD sp2_sp2_17 C19 C18 N4 C3 180.000 5.0 2 -JJD sp2_sp2_7 C28 C5 N4 C3 180.000 5.0 2 -JJD sp2_sp3_25 N4 C5 C28 H28 150.000 10.0 6 -JJD sp2_sp2_4 C28 C5 C6 C15 0.000 5.0 2 -JJD sp2_sp2_21 C17 C15 C6 C1 180.000 5.0 2 -JJD const_42 C11 C12 C7 C1 180.000 10.0 2 -JJD const_sp2_sp2_3 C1 C7 C8 C9 180.000 5.0 2 -JJD const_sp2_sp2_5 C7 C8 C9 C10 0.000 5.0 2 -JJD const_11 C13 C10 C9 C8 180.000 10.0 2 -JJD const_15 C13 C10 C11 C12 180.000 10.0 2 -JJD other_tor_1 N14 C13 C10 C9 90.000 10.0 1 +JJD sp2_sp3_1 C30 N2 C1 C7 -60.000 20.0 6 +JJD sp2_sp3_2 C15 C6 C1 C7 -60.000 20.0 6 +JJD sp2_sp3_3 C8 C7 C1 C6 150.000 20.0 6 +JJD const_0 C10 C11 C12 C7 0.000 0.0 1 +JJD sp2_sp3_4 O16 C15 C17 H17 180.000 20.0 6 +JJD const_1 N4 C18 C19 C20 180.000 0.0 1 +JJD const_2 N4 C18 C23 C22 180.000 0.0 1 +JJD const_3 C18 C19 C20 C24 180.000 0.0 1 +JJD const_4 C24 C20 C21 C22 180.000 0.0 1 +JJD sp2_sp3_5 C19 C20 C24 F26 150.000 20.0 6 +JJD sp2_sp2_1 O29 C3 N2 C30 0.000 5.0 1 +JJD sp2_sp3_6 C1 N2 C30 C31 -90.000 20.0 6 +JJD const_5 C20 C21 C22 C23 0.000 0.0 1 +JJD const_6 C21 C22 C23 C18 0.000 0.0 1 +JJD sp2_sp3_7 O33 C31 C30 N2 120.000 20.0 6 +JJD sp2_sp2_2 O29 C3 N4 C5 180.000 5.0 1 +JJD sp2_sp2_3 C19 C18 N4 C3 180.000 5.0 2 +JJD sp2_sp2_4 C28 C5 N4 C3 180.000 5.0 1 +JJD sp2_sp3_8 N4 C5 C28 H28 150.000 20.0 6 +JJD sp2_sp2_5 C28 C5 C6 C15 0.000 5.0 1 +JJD sp2_sp2_6 C17 C15 C6 C1 180.000 5.0 2 +JJD const_7 C11 C12 C7 C1 180.000 0.0 1 +JJD const_8 C1 C7 C8 C9 180.000 0.0 1 +JJD const_9 C7 C8 C9 C10 0.000 0.0 1 +JJD const_10 C13 C10 C9 C8 180.000 0.0 1 +JJD const_11 C13 C10 C11 C12 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -273,83 +330,110 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -JJD chir_1 C1 N2 C6 C7 negative -JJD chir_2 C24 F26 F27 F25 both +JJD chir_1 C1 N2 C6 C7 negative +JJD chir_2 C24 F26 F27 F25 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JJD plan-1 C1 0.020 -JJD plan-1 C10 0.020 -JJD plan-1 C11 0.020 -JJD plan-1 C12 0.020 -JJD plan-1 C13 0.020 -JJD plan-1 C7 0.020 -JJD plan-1 C8 0.020 -JJD plan-1 C9 0.020 -JJD plan-1 H11 0.020 -JJD plan-1 H12 0.020 -JJD plan-1 H8 0.020 -JJD plan-1 H9 0.020 -JJD plan-2 C18 0.020 -JJD plan-2 C19 0.020 -JJD plan-2 C20 0.020 -JJD plan-2 C21 0.020 -JJD plan-2 C22 0.020 -JJD plan-2 C23 0.020 -JJD plan-2 C24 0.020 -JJD plan-2 H19 0.020 -JJD plan-2 H21 0.020 -JJD plan-2 H22 0.020 -JJD plan-2 H23 0.020 -JJD plan-2 N4 0.020 -JJD plan-3 C1 0.020 -JJD plan-3 C3 0.020 -JJD plan-3 C30 0.020 -JJD plan-3 N2 0.020 -JJD plan-4 C3 0.020 -JJD plan-4 N2 0.020 -JJD plan-4 N4 0.020 -JJD plan-4 O29 0.020 -JJD plan-5 C18 0.020 -JJD plan-5 C3 0.020 -JJD plan-5 C5 0.020 -JJD plan-5 N4 0.020 -JJD plan-6 C28 0.020 -JJD plan-6 C5 0.020 -JJD plan-6 C6 0.020 -JJD plan-6 N4 0.020 -JJD plan-7 C1 0.020 -JJD plan-7 C15 0.020 -JJD plan-7 C5 0.020 -JJD plan-7 C6 0.020 -JJD plan-8 C15 0.020 -JJD plan-8 C17 0.020 -JJD plan-8 C6 0.020 -JJD plan-8 O16 0.020 -JJD plan-9 C30 0.020 -JJD plan-9 C31 0.020 -JJD plan-9 O32 0.020 -JJD plan-9 O33 0.020 +JJD plan-1 C1 0.020 +JJD plan-1 C10 0.020 +JJD plan-1 C11 0.020 +JJD plan-1 C12 0.020 +JJD plan-1 C13 0.020 +JJD plan-1 C7 0.020 +JJD plan-1 C8 0.020 +JJD plan-1 C9 0.020 +JJD plan-1 H11 0.020 +JJD plan-1 H12 0.020 +JJD plan-1 H8 0.020 +JJD plan-1 H9 0.020 +JJD plan-2 C18 0.020 +JJD plan-2 C19 0.020 +JJD plan-2 C20 0.020 +JJD plan-2 C21 0.020 +JJD plan-2 C22 0.020 +JJD plan-2 C23 0.020 +JJD plan-2 C24 0.020 +JJD plan-2 H19 0.020 +JJD plan-2 H21 0.020 +JJD plan-2 H22 0.020 +JJD plan-2 H23 0.020 +JJD plan-2 N4 0.020 +JJD plan-3 C1 0.020 +JJD plan-3 C3 0.020 +JJD plan-3 C30 0.020 +JJD plan-3 N2 0.020 +JJD plan-4 C3 0.020 +JJD plan-4 N2 0.020 +JJD plan-4 N4 0.020 +JJD plan-4 O29 0.020 +JJD plan-5 C18 0.020 +JJD plan-5 C3 0.020 +JJD plan-5 C5 0.020 +JJD plan-5 N4 0.020 +JJD plan-6 C28 0.020 +JJD plan-6 C5 0.020 +JJD plan-6 C6 0.020 +JJD plan-6 N4 0.020 +JJD plan-7 C1 0.020 +JJD plan-7 C15 0.020 +JJD plan-7 C5 0.020 +JJD plan-7 C6 0.020 +JJD plan-8 C15 0.020 +JJD plan-8 C17 0.020 +JJD plan-8 C6 0.020 +JJD plan-8 O16 0.020 +JJD plan-9 C30 0.020 +JJD plan-9 C31 0.020 +JJD plan-9 O32 0.020 +JJD plan-9 O33 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JJD ring-1 C1 NO +JJD ring-1 N2 NO +JJD ring-1 C3 NO +JJD ring-1 N4 NO +JJD ring-1 C5 NO +JJD ring-1 C6 NO +JJD ring-2 C7 YES +JJD ring-2 C8 YES +JJD ring-2 C9 YES +JJD ring-2 C10 YES +JJD ring-2 C11 YES +JJD ring-2 C12 YES +JJD ring-3 C18 YES +JJD ring-3 C19 YES +JJD ring-3 C20 YES +JJD ring-3 C21 YES +JJD ring-3 C22 YES +JJD ring-3 C23 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JJD InChI InChI 1.03 InChI=1S/C23H18F3N3O4/c1-13-20(14(2)30)21(16-8-6-15(11-27)7-9-16)28(12-19(31)32)22(33)29(13)18-5-3-4-17(10-18)23(24,25)26/h3-10,21H,12H2,1-2H3,(H,31,32)/t21-/m1/s1 -JJD InChIKey InChI 1.03 RRKQYMJDNSVFCG-OAQYLSRUSA-N -JJD SMILES_CANONICAL CACTVS 3.385 CC(=O)C1=C(C)N(C(=O)N(CC(O)=O)[C@@H]1c2ccc(cc2)C#N)c3cccc(c3)C(F)(F)F -JJD SMILES CACTVS 3.385 CC(=O)C1=C(C)N(C(=O)N(CC(O)=O)[CH]1c2ccc(cc2)C#N)c3cccc(c3)C(F)(F)F -JJD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CC1=C([C@H](N(C(=O)N1c2cccc(c2)C(F)(F)F)CC(=O)O)c3ccc(cc3)C#N)C(=O)C -JJD SMILES "OpenEye OEToolkits" 1.7.6 CC1=C(C(N(C(=O)N1c2cccc(c2)C(F)(F)F)CC(=O)O)c3ccc(cc3)C#N)C(=O)C +JJD InChI InChI 1.03 "InChI=1S/C23H18F3N3O4/c1-13-20(14(2)30)21(16-8-6-15(11-27)7-9-16)28(12-19(31)32)22(33)29(13)18-5-3-4-17(10-18)23(24,25)26/h3-10,21H,12H2,1-2H3,(H,31,32)/t21-/m1/s1" +JJD InChIKey InChI 1.03 RRKQYMJDNSVFCG-OAQYLSRUSA-N +JJD SMILES_CANONICAL CACTVS 3.385 "CC(=O)C1=C(C)N(C(=O)N(CC(O)=O)[C@@H]1c2ccc(cc2)C#N)c3cccc(c3)C(F)(F)F" +JJD SMILES CACTVS 3.385 "CC(=O)C1=C(C)N(C(=O)N(CC(O)=O)[CH]1c2ccc(cc2)C#N)c3cccc(c3)C(F)(F)F" +JJD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=C([C@H](N(C(=O)N1c2cccc(c2)C(F)(F)F)CC(=O)O)c3ccc(cc3)C#N)C(=O)C" +JJD SMILES "OpenEye OEToolkits" 1.7.6 "CC1=C(C(N(C(=O)N1c2cccc(c2)C(F)(F)F)CC(=O)O)c3ccc(cc3)C#N)C(=O)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JJD acedrg 243 "dictionary generator" -JJD acedrg_database 11 "data source" -JJD rdkit 2017.03.2 "Chemoinformatics tool" -JJD refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JJD acedrg 326 "dictionary generator" +JJD acedrg_database 12 "data source" +JJD rdkit 2023.03.3 "Chemoinformatics tool" +JJD servalcat 0.4.120 'optimization tool' diff --git a/j/JJS.cif b/j/JJS.cif index 41f65e00e..a3707894d 100644 --- a/j/JJS.cif +++ b/j/JJS.cif @@ -7,119 +7,169 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JJS JJS 5-[(6R)-5-ethanoyl-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]pyridine-2-carbonitrile NON-POLYMER 44 29 . +JJS JJS "5-[(6R)-5-ethanoyl-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]pyridine-2-carbonitrile" NON-POLYMER 44 29 . data_comp_JJS loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JJS F25 F F 0 -10.305 33.154 0.863 -JJS C24 C CT 0 -9.834 33.785 -0.211 -JJS F27 F F 0 -10.785 34.639 -0.574 -JJS F26 F F 0 -9.790 32.863 -1.169 -JJS C20 C CR6 0 -8.516 34.455 0.016 -JJS C21 C CR16 0 -8.098 34.769 1.306 -JJS C22 C CR16 0 -6.871 35.393 1.479 -JJS C23 C CR16 0 -6.073 35.706 0.386 -JJS C19 C CR16 0 -7.719 34.773 -1.077 -JJS C18 C CR6 0 -6.498 35.400 -0.896 -JJS N4 N NR6 0 -5.664 35.722 -2.040 -JJS C3 C CR6 0 -5.701 37.016 -2.533 -JJS O29 O O 0 -5.908 37.979 -1.806 -JJS C5 C CR6 0 -4.874 34.733 -2.666 -JJS C28 C CH3 0 -4.302 33.672 -1.788 -JJS C6 C CR6 0 -4.717 34.833 -4.042 -JJS C15 C C 0 -4.068 33.831 -4.906 -JJS O16 O O 0 -4.655 32.777 -5.099 -JJS C17 C CH3 0 -2.734 34.057 -5.547 -JJS C1 C CH1 0 -5.198 36.072 -4.790 -JJS N2 N NR6 0 -5.494 37.157 -3.843 -JJS C7 C CR6 0 -6.401 35.807 -5.687 -JJS C8 C CR16 0 -6.268 35.789 -7.071 -JJS N9 N NRD6 0 -7.292 35.561 -7.911 -JJS C10 C CR6 0 -8.516 35.336 -7.380 -JJS C13 C CSP 0 -9.594 35.094 -8.317 -JJS N14 N NSP 0 -10.416 34.879 -9.093 -JJS C11 C CR16 0 -8.739 35.335 -6.009 -JJS C12 C CR16 0 -7.666 35.573 -5.162 -JJS H21 H H 0 -8.631 34.562 2.057 -JJS H22 H H 0 -6.575 35.609 2.348 -JJS H23 H H 0 -5.241 36.132 0.514 -JJS H19 H H 0 -8.011 34.561 -1.950 -JJS H281 H H 0 -3.553 33.244 -2.229 -JJS H282 H H 0 -4.980 33.007 -1.595 -JJS H283 H H 0 -3.994 34.064 -0.957 -JJS H171 H H 0 -2.385 34.917 -5.272 -JJS H172 H H 0 -2.831 34.040 -6.510 -JJS H173 H H 0 -2.122 33.359 -5.273 -JJS H1 H H 0 -4.458 36.377 -5.365 -JJS H2 H H 0 -5.540 37.962 -4.160 -JJS H8 H H 0 -5.393 35.949 -7.458 -JJS H11 H H 0 -9.602 35.176 -5.655 -JJS H12 H H 0 -7.793 35.578 -4.230 +JJS F25 F25 F F 0 -9.717 32.688 1.407 +JJS C24 C24 C CT 0 -9.543 33.325 0.259 +JJS F27 F27 F F 0 -10.711 33.869 -0.026 +JJS F26 F26 F F 0 -9.382 32.341 -0.614 +JJS C20 C20 C CR6 0 -8.432 34.324 0.282 +JJS C21 C21 C CR16 0 -8.174 35.040 1.440 +JJS C22 C22 C CR16 0 -7.150 35.961 1.439 +JJS C23 C23 C CR16 0 -6.404 36.197 0.287 +JJS C19 C19 C CR16 0 -7.688 34.555 -0.866 +JJS C18 C18 C CR6 0 -6.614 35.443 -0.860 +JJS N4 N4 N NH0 0 -5.874 35.697 -2.105 +JJS C3 C3 C CR6 0 -5.807 37.038 -2.553 +JJS O29 O29 O O 0 -6.176 38.025 -1.891 +JJS C5 C5 C CR6 0 -5.067 34.649 -2.758 +JJS C28 C28 C CH3 0 -4.711 33.429 -1.934 +JJS C6 C6 C CR6 0 -4.697 34.847 -4.066 +JJS C15 C15 C C 0 -4.048 33.849 -4.959 +JJS O16 O16 O O 0 -4.231 32.656 -4.762 +JJS C17 C17 C CH3 0 -3.055 34.020 -6.084 +JJS C1 C1 C CH1 0 -5.088 36.147 -4.774 +JJS N2 N2 N NH1 0 -5.368 37.211 -3.802 +JJS C7 C7 C CR6 0 -6.275 35.960 -5.717 +JJS C8 C8 C CR16 0 -6.151 36.199 -7.081 +JJS N9 N9 N N20 0 -7.157 36.049 -7.952 +JJS C10 C10 C CR6 0 -8.338 35.643 -7.463 +JJS C13 C13 C CSP 0 -9.408 35.490 -8.434 +JJS N14 N14 N NSP 0 -10.250 35.369 -9.198 +JJS C11 C11 C CR16 0 -8.567 35.377 -6.126 +JJS C12 C12 C CR16 0 -7.514 35.540 -5.252 +JJS H21 H21 H H 0 -8.683 34.897 2.222 +JJS H22 H22 H H 0 -6.961 36.451 2.222 +JJS H23 H23 H H 0 -5.693 36.813 0.316 +JJS H19 H19 H H 0 -7.873 34.055 -1.649 +JJS H281 H281 H H 0 -5.386 32.742 -2.059 +JJS H282 H282 H H 0 -4.655 33.663 -0.995 +JJS H283 H283 H H 0 -3.846 33.087 -2.211 +JJS H171 H171 H H 0 -2.815 34.953 -6.185 +JJS H172 H172 H H 0 -3.446 33.698 -6.911 +JJS H173 H173 H H 0 -2.254 33.507 -5.889 +JJS H1 H1 H H 0 -4.317 36.452 -5.307 +JJS H2 H2 H H 0 -5.235 38.030 -4.060 +JJS H8 H8 H H 0 -5.308 36.486 -7.416 +JJS H11 H11 H H 0 -9.412 35.092 -5.812 +JJS H12 H12 H H 0 -7.633 35.368 -4.334 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JJS F25 F(CC[6a]FF) +JJS C24 C(C[6a]C[6a]2)(F)3 +JJS F27 F(CC[6a]FF) +JJS F26 F(CC[6a]FF) +JJS C20 C[6a](C[6a]C[6a]H)2(CF3){1|C<3>,1|H<1>,1|N<3>} +JJS C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +JJS C22 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<3>} +JJS C23 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +JJS C19 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +JJS C18 C[6a](C[6a]C[6a]H)2(N[6]C[6]2){1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>} +JJS N4 N[6](C[6a]C[6a]2)(C[6]C[6]C)(C[6]N[6]O){1|C<4>,3|C<3>,3|H<1>} +JJS C3 C[6](N[6]C[6a]C[6])(N[6]C[6]H)(O){1|C<4>,1|H<1>,4|C<3>} +JJS O29 O(C[6]N[6]2) +JJS C5 C[6](N[6]C[6a]C[6])(C[6]C[6]C)(CH3){1|H<1>,1|N<3>,1|O<1>,3|C<3>} +JJS C28 C(C[6]C[6]N[6])(H)3 +JJS C6 C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CCO){1|H<1>,4|C<3>} +JJS C15 C(C[6]C[6]2)(CH3)(O) +JJS O16 O(CC[6]C) +JJS C17 C(CC[6]O)(H)3 +JJS C1 C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H){1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|H<1>} +JJS N2 N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(H){5|C<3>} +JJS C7 C[6a](C[6]C[6]N[6]H)(C[6a]C[6a]H)(C[6a]N[6a]H){2|H<1>,4|C<3>} +JJS C8 C[6a](C[6a]C[6a]C[6])(N[6a]C[6a])(H){1|C<2>,1|N<3>,2|C<3>,2|H<1>} +JJS N9 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>} +JJS C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CN){1|C<3>,2|H<1>} +JJS C13 C(C[6a]C[6a]N[6a])(N) +JJS N14 N(CC[6a]) +JJS C11 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|C<4>} +JJS C12 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|N<2>,1|N<3>,2|H<1>} +JJS H21 H(C[6a]C[6a]2) +JJS H22 H(C[6a]C[6a]2) +JJS H23 H(C[6a]C[6a]2) +JJS H19 H(C[6a]C[6a]2) +JJS H281 H(CC[6]HH) +JJS H282 H(CC[6]HH) +JJS H283 H(CC[6]HH) +JJS H171 H(CCHH) +JJS H172 H(CCHH) +JJS H173 H(CCHH) +JJS H1 H(C[6]C[6a]C[6]N[6]) +JJS H2 H(N[6]C[6]2) +JJS H8 H(C[6a]C[6a]N[6a]) +JJS H11 H(C[6a]C[6a]2) +JJS H12 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JJS F25 C24 SINGLE n 1.329 0.0183 1.329 0.0183 -JJS C24 F27 SINGLE n 1.329 0.0183 1.329 0.0183 -JJS C24 F26 SINGLE n 1.329 0.0183 1.329 0.0183 -JJS C24 C20 SINGLE n 1.491 0.0100 1.491 0.0100 -JJS C20 C21 DOUBLE y 1.386 0.0100 1.386 0.0100 -JJS C20 C19 SINGLE y 1.385 0.0100 1.385 0.0100 -JJS C21 C22 SINGLE y 1.380 0.0131 1.380 0.0131 -JJS C22 C23 DOUBLE y 1.385 0.0100 1.385 0.0100 -JJS C23 C18 SINGLE y 1.381 0.0102 1.381 0.0102 -JJS C19 C18 DOUBLE y 1.382 0.0100 1.382 0.0100 -JJS C18 N4 SINGLE n 1.448 0.0101 1.448 0.0101 -JJS N4 C3 SINGLE n 1.365 0.0200 1.365 0.0200 -JJS N4 C5 SINGLE n 1.394 0.0200 1.394 0.0200 -JJS C3 O29 DOUBLE n 1.222 0.0118 1.222 0.0118 -JJS C3 N2 SINGLE n 1.329 0.0100 1.329 0.0100 -JJS C5 C28 SINGLE n 1.487 0.0123 1.487 0.0123 -JJS C5 C6 DOUBLE n 1.376 0.0200 1.376 0.0200 -JJS C6 C15 SINGLE n 1.472 0.0100 1.472 0.0100 -JJS C6 C1 SINGLE n 1.522 0.0100 1.522 0.0100 -JJS C15 O16 DOUBLE n 1.222 0.0178 1.222 0.0178 -JJS C15 C17 SINGLE n 1.497 0.0144 1.497 0.0144 -JJS C1 N2 SINGLE n 1.465 0.0100 1.465 0.0100 -JJS C1 C7 SINGLE n 1.523 0.0100 1.523 0.0100 -JJS C7 C8 DOUBLE y 1.386 0.0100 1.386 0.0100 -JJS C7 C12 SINGLE y 1.387 0.0100 1.387 0.0100 -JJS C8 N9 SINGLE y 1.334 0.0134 1.334 0.0134 -JJS N9 C10 DOUBLE y 1.339 0.0168 1.339 0.0168 -JJS C10 C13 SINGLE n 1.449 0.0100 1.449 0.0100 -JJS C10 C11 SINGLE y 1.386 0.0100 1.386 0.0100 -JJS C13 N14 TRIPLE n 1.149 0.0200 1.149 0.0200 -JJS C11 C12 DOUBLE y 1.385 0.0105 1.385 0.0105 -JJS C21 H21 SINGLE n 1.082 0.0130 0.944 0.0174 -JJS C22 H22 SINGLE n 1.082 0.0130 0.943 0.0185 -JJS C23 H23 SINGLE n 1.082 0.0130 0.943 0.0125 -JJS C19 H19 SINGLE n 1.082 0.0130 0.944 0.0100 -JJS C28 H281 SINGLE n 1.089 0.0100 0.969 0.0150 -JJS C28 H282 SINGLE n 1.089 0.0100 0.969 0.0150 -JJS C28 H283 SINGLE n 1.089 0.0100 0.969 0.0150 -JJS C17 H171 SINGLE n 1.089 0.0100 0.968 0.0138 -JJS C17 H172 SINGLE n 1.089 0.0100 0.968 0.0138 -JJS C17 H173 SINGLE n 1.089 0.0100 0.968 0.0138 -JJS C1 H1 SINGLE n 1.089 0.0100 0.985 0.0112 -JJS N2 H2 SINGLE n 1.016 0.0100 0.866 0.0100 -JJS C8 H8 SINGLE n 1.082 0.0130 0.970 0.0200 -JJS C11 H11 SINGLE n 1.082 0.0130 0.946 0.0200 -JJS C12 H12 SINGLE n 1.082 0.0130 0.941 0.0171 +JJS F25 C24 SINGLE n 1.323 0.0200 1.323 0.0200 +JJS C24 F27 SINGLE n 1.323 0.0200 1.323 0.0200 +JJS C24 F26 SINGLE n 1.323 0.0200 1.323 0.0200 +JJS C24 C20 SINGLE n 1.488 0.0103 1.488 0.0103 +JJS C20 C21 DOUBLE y 1.386 0.0100 1.386 0.0100 +JJS C20 C19 SINGLE y 1.385 0.0100 1.385 0.0100 +JJS C21 C22 SINGLE y 1.379 0.0116 1.379 0.0116 +JJS C22 C23 DOUBLE y 1.391 0.0100 1.391 0.0100 +JJS C23 C18 SINGLE y 1.381 0.0114 1.381 0.0114 +JJS C19 C18 DOUBLE y 1.390 0.0117 1.390 0.0117 +JJS C18 N4 SINGLE n 1.456 0.0100 1.456 0.0100 +JJS N4 C3 SINGLE n 1.404 0.0111 1.404 0.0111 +JJS N4 C5 SINGLE n 1.407 0.0200 1.407 0.0200 +JJS C3 O29 DOUBLE n 1.237 0.0200 1.237 0.0200 +JJS C3 N2 SINGLE n 1.335 0.0100 1.335 0.0100 +JJS C5 C28 SINGLE n 1.505 0.0100 1.505 0.0100 +JJS C5 C6 DOUBLE n 1.356 0.0100 1.356 0.0100 +JJS C6 C15 SINGLE n 1.472 0.0100 1.472 0.0100 +JJS C6 C1 SINGLE n 1.520 0.0100 1.520 0.0100 +JJS C15 O16 DOUBLE n 1.221 0.0145 1.221 0.0145 +JJS C15 C17 SINGLE n 1.498 0.0135 1.498 0.0135 +JJS C1 N2 SINGLE n 1.466 0.0100 1.466 0.0100 +JJS C1 C7 SINGLE n 1.524 0.0100 1.524 0.0100 +JJS C7 C8 DOUBLE y 1.387 0.0100 1.387 0.0100 +JJS C7 C12 SINGLE y 1.386 0.0100 1.386 0.0100 +JJS C8 N9 SINGLE y 1.338 0.0122 1.338 0.0122 +JJS N9 C10 DOUBLE y 1.342 0.0100 1.342 0.0100 +JJS C10 C13 SINGLE n 1.453 0.0100 1.453 0.0100 +JJS C10 C11 SINGLE y 1.384 0.0100 1.384 0.0100 +JJS C13 N14 TRIPLE n 1.143 0.0100 1.143 0.0100 +JJS C11 C12 DOUBLE y 1.380 0.0100 1.380 0.0100 +JJS C21 H21 SINGLE n 1.085 0.0150 0.944 0.0143 +JJS C22 H22 SINGLE n 1.085 0.0150 0.943 0.0184 +JJS C23 H23 SINGLE n 1.085 0.0150 0.942 0.0127 +JJS C19 H19 SINGLE n 1.085 0.0150 0.948 0.0100 +JJS C28 H281 SINGLE n 1.092 0.0100 0.971 0.0157 +JJS C28 H282 SINGLE n 1.092 0.0100 0.971 0.0157 +JJS C28 H283 SINGLE n 1.092 0.0100 0.971 0.0157 +JJS C17 H171 SINGLE n 1.092 0.0100 0.970 0.0138 +JJS C17 H172 SINGLE n 1.092 0.0100 0.970 0.0138 +JJS C17 H173 SINGLE n 1.092 0.0100 0.970 0.0138 +JJS C1 H1 SINGLE n 1.092 0.0100 0.987 0.0114 +JJS N2 H2 SINGLE n 1.013 0.0120 0.868 0.0184 +JJS C8 H8 SINGLE n 1.085 0.0150 0.952 0.0200 +JJS C11 H11 SINGLE n 1.085 0.0150 0.945 0.0100 +JJS C12 H12 SINGLE n 1.085 0.0150 0.941 0.0169 loop_ _chem_comp_angle.comp_id @@ -128,83 +178,83 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JJS F25 C24 F27 105.974 1.50 -JJS F25 C24 F26 105.974 1.50 -JJS F25 C24 C20 112.813 1.50 -JJS F27 C24 F26 105.974 1.50 -JJS F27 C24 C20 112.813 1.50 -JJS F26 C24 C20 112.813 1.50 -JJS C24 C20 C21 119.556 1.50 -JJS C24 C20 C19 118.995 1.50 -JJS C21 C20 C19 121.449 1.50 -JJS C20 C21 C22 118.825 1.50 -JJS C20 C21 H21 120.807 1.50 -JJS C22 C21 H21 120.368 1.50 -JJS C21 C22 C23 120.132 1.50 -JJS C21 C22 H22 120.051 1.50 -JJS C23 C22 H22 119.817 1.50 -JJS C22 C23 C18 119.616 1.50 -JJS C22 C23 H23 120.359 1.50 -JJS C18 C23 H23 120.025 1.50 -JJS C20 C19 C18 120.727 1.50 -JJS C20 C19 H19 119.416 1.50 -JJS C18 C19 H19 119.858 1.50 -JJS C23 C18 C19 119.252 2.20 -JJS C23 C18 N4 120.374 1.50 -JJS C19 C18 N4 120.374 1.50 -JJS C18 N4 C3 117.748 2.15 -JJS C18 N4 C5 120.653 1.50 -JJS C3 N4 C5 121.599 1.50 -JJS N4 C3 O29 121.497 1.50 -JJS N4 C3 N2 116.289 1.50 -JJS O29 C3 N2 122.214 1.50 -JJS N4 C5 C28 115.901 1.66 -JJS N4 C5 C6 118.336 1.66 -JJS C28 C5 C6 125.763 1.83 -JJS C5 C28 H281 109.772 1.50 -JJS C5 C28 H282 109.772 1.50 -JJS C5 C28 H283 109.772 1.50 -JJS H281 C28 H282 109.380 1.50 -JJS H281 C28 H283 109.380 1.50 -JJS H282 C28 H283 109.380 1.50 -JJS C5 C6 C15 124.834 2.41 -JJS C5 C6 C1 121.023 1.50 -JJS C15 C6 C1 114.143 1.50 -JJS C6 C15 O16 117.901 1.50 -JJS C6 C15 C17 122.707 1.50 -JJS O16 C15 C17 119.392 1.97 -JJS C15 C17 H171 109.471 1.50 -JJS C15 C17 H172 109.471 1.50 -JJS C15 C17 H173 109.471 1.50 -JJS H171 C17 H172 109.450 1.50 -JJS H171 C17 H173 109.450 1.50 -JJS H172 C17 H173 109.450 1.50 -JJS C6 C1 N2 109.169 1.50 -JJS C6 C1 C7 113.270 1.50 -JJS C6 C1 H1 107.787 1.50 -JJS N2 C1 C7 110.543 1.50 -JJS N2 C1 H1 107.948 1.50 -JJS C7 C1 H1 107.693 1.50 -JJS C3 N2 C1 124.380 1.96 -JJS C3 N2 H2 117.443 2.07 -JJS C1 N2 H2 118.177 1.50 -JJS C1 C7 C8 120.360 1.50 -JJS C1 C7 C12 121.658 1.57 -JJS C8 C7 C12 117.982 1.50 -JJS C7 C8 N9 123.110 1.50 -JJS C7 C8 H8 118.780 1.75 -JJS N9 C8 H8 118.110 1.50 -JJS C8 N9 C10 117.121 1.50 -JJS N9 C10 C13 116.623 1.50 -JJS N9 C10 C11 122.152 1.50 -JJS C13 C10 C11 121.225 1.50 -JJS C10 C13 N14 177.968 1.50 -JJS C10 C11 C12 118.990 1.50 -JJS C10 C11 H11 120.884 1.50 -JJS C12 C11 H11 120.126 1.50 -JJS C7 C12 C11 120.639 1.50 -JJS C7 C12 H12 119.485 1.50 -JJS C11 C12 H12 119.883 1.50 +JJS F25 C24 F27 105.767 3.00 +JJS F25 C24 F26 105.767 3.00 +JJS F25 C24 C20 112.985 1.80 +JJS F27 C24 F26 105.767 3.00 +JJS F27 C24 C20 112.985 1.80 +JJS F26 C24 C20 112.985 1.80 +JJS C24 C20 C21 119.571 1.50 +JJS C24 C20 C19 119.037 1.50 +JJS C21 C20 C19 121.392 1.50 +JJS C20 C21 C22 118.833 1.50 +JJS C20 C21 H21 120.805 1.50 +JJS C22 C21 H21 120.361 1.50 +JJS C21 C22 C23 120.037 1.50 +JJS C21 C22 H22 120.089 1.50 +JJS C23 C22 H22 119.874 1.50 +JJS C22 C23 C18 119.588 1.50 +JJS C22 C23 H23 120.327 1.50 +JJS C18 C23 H23 120.085 1.50 +JJS C20 C19 C18 120.670 1.50 +JJS C20 C19 H19 119.410 1.50 +JJS C18 C19 H19 119.920 1.50 +JJS C23 C18 C19 119.480 3.00 +JJS C23 C18 N4 120.142 1.50 +JJS C19 C18 N4 120.379 1.50 +JJS C18 N4 C3 115.998 1.50 +JJS C18 N4 C5 120.443 1.50 +JJS C3 N4 C5 123.559 1.50 +JJS N4 C3 O29 122.065 1.50 +JJS N4 C3 N2 116.235 1.50 +JJS O29 C3 N2 121.700 2.31 +JJS N4 C5 C28 115.915 2.32 +JJS N4 C5 C6 118.212 1.50 +JJS C28 C5 C6 125.873 2.62 +JJS C5 C28 H281 109.591 1.50 +JJS C5 C28 H282 109.591 1.50 +JJS C5 C28 H283 109.591 1.50 +JJS H281 C28 H282 109.328 2.26 +JJS H281 C28 H283 109.328 2.26 +JJS H282 C28 H283 109.328 2.26 +JJS C5 C6 C15 123.681 3.00 +JJS C5 C6 C1 120.875 1.92 +JJS C15 C6 C1 115.444 3.00 +JJS C6 C15 O16 119.172 3.00 +JJS C6 C15 C17 121.418 3.00 +JJS O16 C15 C17 119.410 3.00 +JJS C15 C17 H171 109.517 1.50 +JJS C15 C17 H172 109.517 1.50 +JJS C15 C17 H173 109.517 1.50 +JJS H171 C17 H172 109.410 1.54 +JJS H171 C17 H173 109.410 1.54 +JJS H172 C17 H173 109.410 1.54 +JJS C6 C1 N2 109.055 1.50 +JJS C6 C1 C7 113.213 2.13 +JJS C6 C1 H1 107.840 1.50 +JJS N2 C1 C7 110.664 1.50 +JJS N2 C1 H1 107.728 1.50 +JJS C7 C1 H1 107.749 1.50 +JJS C3 N2 C1 124.843 3.00 +JJS C3 N2 H2 117.148 3.00 +JJS C1 N2 H2 118.008 1.99 +JJS C1 C7 C8 120.577 1.50 +JJS C1 C7 C12 122.109 2.32 +JJS C8 C7 C12 117.313 1.50 +JJS C7 C8 N9 122.916 1.50 +JJS C7 C8 H8 118.635 2.14 +JJS N9 C8 H8 118.450 1.50 +JJS C8 N9 C10 117.079 1.50 +JJS N9 C10 C13 115.621 1.50 +JJS N9 C10 C11 124.267 1.50 +JJS C13 C10 C11 120.112 1.50 +JJS C10 C13 N14 180.000 3.00 +JJS C10 C11 C12 118.196 1.50 +JJS C10 C11 H11 121.536 1.50 +JJS C12 C11 H11 120.268 1.50 +JJS C7 C12 C11 120.228 1.50 +JJS C7 C12 H12 119.695 1.50 +JJS C11 C12 H12 120.076 1.50 loop_ _chem_comp_tor.comp_id @@ -216,31 +266,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JJS sp2_sp2_4 O29 C3 N4 C18 0.000 5.0 2 -JJS sp2_sp2_20 C28 C5 N4 C18 0.000 5.0 2 -JJS sp2_sp2_7 O29 C3 N2 C1 180.000 5.0 2 -JJS sp2_sp3_19 N4 C5 C28 H281 150.000 10.0 6 -JJS sp2_sp2_12 C28 C5 C6 C15 0.000 5.0 2 -JJS sp2_sp2_24 O16 C15 C6 C5 180.000 5.0 2 -JJS sp2_sp3_10 C15 C6 C1 N2 180.000 10.0 6 -JJS sp2_sp3_28 O16 C15 C17 H171 180.000 10.0 6 -JJS sp2_sp3_1 C3 N2 C1 C6 0.000 10.0 6 -JJS sp2_sp3_31 C8 C7 C1 C6 150.000 10.0 6 -JJS sp2_sp3_13 C21 C20 C24 F25 150.000 10.0 6 -JJS const_sp2_sp2_3 C1 C7 C8 N9 180.000 5.0 2 -JJS const_42 C11 C12 C7 C1 180.000 10.0 2 -JJS const_sp2_sp2_5 C7 C8 N9 C10 0.000 5.0 2 -JJS const_sp2_sp2_8 C13 C10 N9 C8 180.000 5.0 2 -JJS other_tor_1 N14 C13 C10 N9 90.000 10.0 1 -JJS const_11 C13 C10 C11 C12 180.000 10.0 2 -JJS const_13 C10 C11 C12 C7 0.000 10.0 2 -JJS const_19 C24 C20 C21 C22 180.000 10.0 2 -JJS const_38 C18 C19 C20 C24 180.000 10.0 2 -JJS const_21 C20 C21 C22 C23 0.000 10.0 2 -JJS const_25 C21 C22 C23 C18 0.000 10.0 2 -JJS const_29 C19 C18 C23 C22 0.000 10.0 2 -JJS const_33 C23 C18 C19 C20 0.000 10.0 2 -JJS sp2_sp2_13 C23 C18 N4 C3 180.000 5.0 2 +JJS sp2_sp2_1 O29 C3 N4 C18 0.000 5.0 1 +JJS sp2_sp2_2 C28 C5 N4 C18 0.000 5.0 1 +JJS sp2_sp2_3 O29 C3 N2 C1 180.000 5.0 1 +JJS sp2_sp3_1 N4 C5 C28 H281 150.000 20.0 6 +JJS sp2_sp2_4 C28 C5 C6 C15 0.000 5.0 1 +JJS sp2_sp2_5 O16 C15 C6 C5 180.000 5.0 2 +JJS sp2_sp3_2 C15 C6 C1 N2 180.000 20.0 6 +JJS sp2_sp3_3 O16 C15 C17 H171 180.000 20.0 6 +JJS sp2_sp3_4 C3 N2 C1 C6 0.000 20.0 6 +JJS sp2_sp3_5 C8 C7 C1 C6 150.000 20.0 6 +JJS sp2_sp3_6 C21 C20 C24 F25 150.000 20.0 6 +JJS const_0 C1 C7 C8 N9 180.000 0.0 1 +JJS const_1 C11 C12 C7 C1 180.000 0.0 1 +JJS const_2 C7 C8 N9 C10 0.000 0.0 1 +JJS const_3 C13 C10 N9 C8 180.000 0.0 1 +JJS const_4 C13 C10 C11 C12 180.000 0.0 1 +JJS const_5 C10 C11 C12 C7 0.000 0.0 1 +JJS const_6 C24 C20 C21 C22 180.000 0.0 1 +JJS const_7 C18 C19 C20 C24 180.000 0.0 1 +JJS const_8 C20 C21 C22 C23 0.000 0.0 1 +JJS const_9 C21 C22 C23 C18 0.000 0.0 1 +JJS const_10 C19 C18 C23 C22 0.000 0.0 1 +JJS const_11 C23 C18 C19 C20 0.000 0.0 1 +JJS sp2_sp2_6 C23 C18 N4 C3 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -250,25 +299,25 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -JJS chir_1 C24 F25 F27 F26 both -JJS chir_2 C1 N2 C6 C7 negative +JJS chir_1 C1 N2 C6 C7 negative +JJS chir_2 C24 F25 F27 F26 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JJS plan-1 C1 0.020 +JJS plan-1 C1 0.020 JJS plan-1 C10 0.020 JJS plan-1 C11 0.020 JJS plan-1 C12 0.020 JJS plan-1 C13 0.020 -JJS plan-1 C7 0.020 -JJS plan-1 C8 0.020 +JJS plan-1 C7 0.020 +JJS plan-1 C8 0.020 JJS plan-1 H11 0.020 JJS plan-1 H12 0.020 -JJS plan-1 H8 0.020 -JJS plan-1 N9 0.020 +JJS plan-1 H8 0.020 +JJS plan-1 N9 0.020 JJS plan-2 C18 0.020 JJS plan-2 C19 0.020 JJS plan-2 C20 0.020 @@ -280,31 +329,55 @@ JJS plan-2 H19 0.020 JJS plan-2 H21 0.020 JJS plan-2 H22 0.020 JJS plan-2 H23 0.020 -JJS plan-2 N4 0.020 +JJS plan-2 N4 0.020 JJS plan-3 C18 0.020 -JJS plan-3 C3 0.020 -JJS plan-3 C5 0.020 -JJS plan-3 N4 0.020 -JJS plan-4 C3 0.020 -JJS plan-4 N2 0.020 -JJS plan-4 N4 0.020 +JJS plan-3 C3 0.020 +JJS plan-3 C5 0.020 +JJS plan-3 N4 0.020 +JJS plan-4 C3 0.020 +JJS plan-4 N2 0.020 +JJS plan-4 N4 0.020 JJS plan-4 O29 0.020 JJS plan-5 C28 0.020 -JJS plan-5 C5 0.020 -JJS plan-5 C6 0.020 -JJS plan-5 N4 0.020 -JJS plan-6 C1 0.020 +JJS plan-5 C5 0.020 +JJS plan-5 C6 0.020 +JJS plan-5 N4 0.020 +JJS plan-6 C1 0.020 JJS plan-6 C15 0.020 -JJS plan-6 C5 0.020 -JJS plan-6 C6 0.020 +JJS plan-6 C5 0.020 +JJS plan-6 C6 0.020 JJS plan-7 C15 0.020 JJS plan-7 C17 0.020 -JJS plan-7 C6 0.020 +JJS plan-7 C6 0.020 JJS plan-7 O16 0.020 -JJS plan-8 C1 0.020 -JJS plan-8 C3 0.020 -JJS plan-8 H2 0.020 -JJS plan-8 N2 0.020 +JJS plan-8 C1 0.020 +JJS plan-8 C3 0.020 +JJS plan-8 H2 0.020 +JJS plan-8 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JJS ring-1 N4 NO +JJS ring-1 C3 NO +JJS ring-1 C5 NO +JJS ring-1 C6 NO +JJS ring-1 C1 NO +JJS ring-1 N2 NO +JJS ring-2 C7 YES +JJS ring-2 C8 YES +JJS ring-2 N9 YES +JJS ring-2 C10 YES +JJS ring-2 C11 YES +JJS ring-2 C12 YES +JJS ring-3 C20 YES +JJS ring-3 C21 YES +JJS ring-3 C22 YES +JJS ring-3 C23 YES +JJS ring-3 C19 YES +JJS ring-3 C18 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -312,19 +385,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JJS InChI InChI 1.03 InChI=1S/C20H15F3N4O2/c1-11-17(12(2)28)18(13-6-7-15(9-24)25-10-13)26-19(29)27(11)16-5-3-4-14(8-16)20(21,22)23/h3-8,10,18H,1-2H3,(H,26,29)/t18-/m1/s1 -JJS InChIKey InChI 1.03 PGIVGIFOWOVINL-GOSISDBHSA-N -JJS SMILES_CANONICAL CACTVS 3.385 CC(=O)C1=C(C)N(C(=O)N[C@@H]1c2ccc(nc2)C#N)c3cccc(c3)C(F)(F)F -JJS SMILES CACTVS 3.385 CC(=O)C1=C(C)N(C(=O)N[CH]1c2ccc(nc2)C#N)c3cccc(c3)C(F)(F)F -JJS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CC1=C([C@H](NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(nc3)C#N)C(=O)C -JJS SMILES "OpenEye OEToolkits" 1.7.6 CC1=C(C(NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(nc3)C#N)C(=O)C +JJS InChI InChI 1.03 "InChI=1S/C20H15F3N4O2/c1-11-17(12(2)28)18(13-6-7-15(9-24)25-10-13)26-19(29)27(11)16-5-3-4-14(8-16)20(21,22)23/h3-8,10,18H,1-2H3,(H,26,29)/t18-/m1/s1" +JJS InChIKey InChI 1.03 PGIVGIFOWOVINL-GOSISDBHSA-N +JJS SMILES_CANONICAL CACTVS 3.385 "CC(=O)C1=C(C)N(C(=O)N[C@@H]1c2ccc(nc2)C#N)c3cccc(c3)C(F)(F)F" +JJS SMILES CACTVS 3.385 "CC(=O)C1=C(C)N(C(=O)N[CH]1c2ccc(nc2)C#N)c3cccc(c3)C(F)(F)F" +JJS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=C([C@H](NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(nc3)C#N)C(=O)C" +JJS SMILES "OpenEye OEToolkits" 1.7.6 "CC1=C(C(NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(nc3)C#N)C(=O)C" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JJS acedrg 243 "dictionary generator" -JJS acedrg_database 11 "data source" -JJS rdkit 2017.03.2 "Chemoinformatics tool" -JJS refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JJS acedrg 326 "dictionary generator" +JJS acedrg_database 12 "data source" +JJS rdkit 2023.03.3 "Chemoinformatics tool" +JJS servalcat 0.4.120 'optimization tool' diff --git a/j/JJV.cif b/j/JJV.cif index 1cdce2b72..19530e457 100644 --- a/j/JJV.cif +++ b/j/JJV.cif @@ -7,125 +7,178 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JJV JJV (6S)-6-(4-cyano-2-methylsulfonyl-phenyl)-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile NON-POLYMER 47 32 . +JJV JJV "(6S)-6-(4-cyano-2-methylsulfonyl-phenyl)-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile" NON-POLYMER 47 32 . data_comp_JJV loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JJV C28 C CH3 0 12.177 6.884 16.446 -JJV S26 S S3 0 12.851 5.613 17.448 -JJV O27 O O 0 11.838 4.610 17.615 -JJV O29 O O 0 14.103 5.197 16.882 -JJV C4 C CR6 0 13.162 6.384 19.015 -JJV C2 C CR16 0 12.447 5.931 20.139 -JJV C1 C CR6 0 12.647 6.495 21.392 -JJV C31 C CSP 0 11.903 6.015 22.529 -JJV N30 N NSP 0 11.271 5.630 23.409 -JJV C3 C CR16 0 13.567 7.524 21.541 -JJV C5 C CR16 0 14.279 7.980 20.446 -JJV C6 C CR6 0 14.103 7.438 19.175 -JJV C22 C CH1 0 14.953 8.035 18.053 -JJV C9 C CR6 0 16.428 7.703 18.241 -JJV C11 C CR6 0 17.324 8.737 18.530 -JJV C25 C CH3 0 18.813 8.581 18.548 -JJV C24 C CSP 0 16.835 6.351 18.077 -JJV N32 N NSP 0 17.156 5.248 18.021 -JJV N7 N NR6 0 14.718 9.484 17.953 -JJV C8 C CR6 0 15.586 10.437 18.295 -JJV O23 O O 0 15.336 11.625 18.135 -JJV N10 N NR6 0 16.786 10.012 18.847 -JJV C12 C CR6 0 17.450 10.887 19.794 -JJV C13 C CR16 0 17.272 10.708 21.156 -JJV C14 C CR16 0 18.274 11.905 19.343 -JJV C16 C CR16 0 18.911 12.741 20.251 -JJV C17 C CR16 0 18.736 12.570 21.617 -JJV C15 C CR6 0 17.914 11.540 22.065 -JJV C18 C CT 0 17.700 11.331 23.531 -JJV F20 F F 0 18.691 11.801 24.285 -JJV F21 F F 0 16.597 11.923 23.976 -JJV F19 F F 0 17.582 10.048 23.865 -JJV H281 H H 0 12.154 7.709 16.946 -JJV H282 H H 0 11.281 6.642 16.181 -JJV H283 H H 0 12.726 6.998 15.660 -JJV H2 H H 0 11.823 5.237 20.049 -JJV H3 H H 0 13.711 7.914 22.385 -JJV H5 H H 0 14.899 8.678 20.563 -JJV H22 H H 0 14.673 7.642 17.201 -JJV H251 H H 0 19.230 9.387 18.208 -JJV H252 H H 0 19.076 7.835 17.991 -JJV H253 H H 0 19.112 8.424 19.455 -JJV H7 H H 0 13.951 9.746 17.647 -JJV H13 H H 0 16.712 10.013 21.466 -JJV H14 H H 0 18.398 12.031 18.417 -JJV H16 H H 0 19.468 13.433 19.934 -JJV H17 H H 0 19.174 13.145 22.223 +JJV C28 C28 C CH3 0 5.228 2.816 0.386 +JJV S26 S26 S S3 0 3.583 2.241 0.170 +JJV O27 O27 O O 0 2.976 3.081 -0.822 +JJV O29 O29 O O 0 2.985 2.205 1.473 +JJV C4 C4 C CR6 0 3.631 0.576 -0.467 +JJV C2 C2 C CR16 0 4.850 -0.048 -0.751 +JJV C1 C1 C CR6 0 4.907 -1.344 -1.246 +JJV C31 C31 C CSP 0 6.182 -1.954 -1.526 +JJV N30 N30 N NSP 0 7.194 -2.437 -1.748 +JJV C3 C3 C CR16 0 3.733 -2.045 -1.470 +JJV C5 C5 C CR16 0 2.519 -1.453 -1.198 +JJV C6 C6 C CR6 0 2.435 -0.146 -0.700 +JJV C22 C22 C CH1 0 1.018 0.387 -0.444 +JJV C9 C9 C CR6 0 0.296 -0.286 0.713 +JJV C11 C11 C CR6 0 -0.951 -0.814 0.608 +JJV C25 C25 C CH3 0 -1.546 -1.662 1.715 +JJV C24 C24 C CSP 0 1.026 -0.351 1.941 +JJV N32 N32 N NSP 0 1.611 -0.403 2.922 +JJV N7 N7 N NH1 0 0.203 0.321 -1.665 +JJV C8 C8 C CR6 0 -1.069 -0.088 -1.766 +JJV O23 O23 O O 0 -1.643 -0.007 -2.868 +JJV N10 N10 N NH0 0 -1.703 -0.539 -0.578 +JJV C12 C12 C CR6 0 -3.167 -0.408 -0.562 +JJV C13 C13 C CR16 0 -3.819 0.322 0.433 +JJV C14 C14 C CR16 0 -3.949 -1.149 -1.437 +JJV C16 C16 C CR16 0 -5.337 -1.062 -1.400 +JJV C17 C17 C CR16 0 -5.972 -0.290 -0.451 +JJV C15 C15 C CR6 0 -5.201 0.418 0.459 +JJV C18 C18 C CT 0 -5.852 1.260 1.507 +JJV F20 F20 F F 0 -5.238 2.414 1.721 +JJV F21 F21 F F 0 -7.098 1.619 1.237 +JJV F19 F19 F F 0 -5.902 0.661 2.683 +JJV H281 H281 H H 0 5.689 2.241 1.014 +JJV H282 H282 H H 0 5.208 3.720 0.730 +JJV H283 H283 H H 0 5.687 2.805 -0.467 +JJV H2 H2 H H 0 5.659 0.408 -0.607 +JJV H3 H3 H H 0 3.761 -2.926 -1.806 +JJV H5 H5 H H 0 1.728 -1.937 -1.353 +JJV H22 H22 H H 0 1.082 1.335 -0.199 +JJV H251 H251 H H 0 -2.324 -2.140 1.387 +JJV H252 H252 H H 0 -1.806 -1.092 2.458 +JJV H253 H253 H H 0 -0.893 -2.312 2.020 +JJV H7 H7 H H 0 0.582 0.575 -2.405 +JJV H13 H13 H H 0 -3.309 0.824 1.055 +JJV H14 H14 H H 0 -3.533 -1.675 -2.098 +JJV H16 H16 H H 0 -5.849 -1.545 -2.028 +JJV H17 H17 H H 0 -6.914 -0.245 -0.431 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JJV C28 C(SC[6a]OO)(H)3 +JJV S26 S(C[6a]C[6a]2)(CH3)(O)2 +JJV O27 O(SC[6a]CO) +JJV O29 O(SC[6a]CO) +JJV C4 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(SCOO){1|C<2>,1|N<3>,2|C<3>,2|H<1>} +JJV C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +JJV C1 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|H<1>,1|S<4>} +JJV C31 C(C[6a]C[6a]2)(N) +JJV N30 N(CC[6a]) +JJV C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +JJV C5 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<3>,1|S<4>,2|C<3>} +JJV C6 C[6a](C[6]C[6]N[6]H)(C[6a]C[6a]H)(C[6a]C[6a]S){1|C<2>,3|C<3>,3|H<1>} +JJV C22 C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|S<4>,2|C<3>} +JJV C9 C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CN){1|H<1>,4|C<3>} +JJV C11 C[6](N[6]C[6a]C[6])(C[6]C[6]C)(CH3){1|H<1>,1|N<3>,1|O<1>,3|C<3>} +JJV C25 C(C[6]C[6]N[6])(H)3 +JJV C24 C(C[6]C[6]2)(N) +JJV N32 N(CC[6]) +JJV N7 N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(H){1|C<2>,4|C<3>} +JJV C8 C[6](N[6]C[6a]C[6])(N[6]C[6]H)(O){1|C<4>,1|H<1>,4|C<3>} +JJV O23 O(C[6]N[6]2) +JJV N10 N[6](C[6a]C[6a]2)(C[6]C[6]C)(C[6]N[6]O){1|C<2>,1|C<4>,2|C<3>,3|H<1>} +JJV C12 C[6a](C[6a]C[6a]H)2(N[6]C[6]2){1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>} +JJV C13 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +JJV C14 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +JJV C16 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<3>} +JJV C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +JJV C15 C[6a](C[6a]C[6a]H)2(CF3){1|C<3>,1|H<1>,1|N<3>} +JJV C18 C(C[6a]C[6a]2)(F)3 +JJV F20 F(CC[6a]FF) +JJV F21 F(CC[6a]FF) +JJV F19 F(CC[6a]FF) +JJV H281 H(CHHS) +JJV H282 H(CHHS) +JJV H283 H(CHHS) +JJV H2 H(C[6a]C[6a]2) +JJV H3 H(C[6a]C[6a]2) +JJV H5 H(C[6a]C[6a]2) +JJV H22 H(C[6]C[6a]C[6]N[6]) +JJV H251 H(CC[6]HH) +JJV H252 H(CC[6]HH) +JJV H253 H(CC[6]HH) +JJV H7 H(N[6]C[6]2) +JJV H13 H(C[6a]C[6a]2) +JJV H14 H(C[6a]C[6a]2) +JJV H16 H(C[6a]C[6a]2) +JJV H17 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JJV C28 S26 SINGLE n 1.753 0.0100 1.753 0.0100 -JJV S26 O27 DOUBLE n 1.435 0.0100 1.435 0.0100 -JJV S26 O29 DOUBLE n 1.435 0.0100 1.435 0.0100 -JJV S26 C4 SINGLE n 1.767 0.0102 1.767 0.0102 -JJV C4 C2 DOUBLE y 1.395 0.0142 1.395 0.0142 -JJV C4 C6 SINGLE y 1.405 0.0115 1.405 0.0115 -JJV C2 C1 SINGLE y 1.387 0.0104 1.387 0.0104 -JJV C1 C31 SINGLE n 1.441 0.0104 1.441 0.0104 -JJV C1 C3 DOUBLE y 1.387 0.0100 1.387 0.0100 -JJV C31 N30 TRIPLE n 1.149 0.0200 1.149 0.0200 -JJV C3 C5 SINGLE y 1.380 0.0100 1.380 0.0100 -JJV C5 C6 DOUBLE y 1.387 0.0100 1.387 0.0100 -JJV C6 C22 SINGLE n 1.524 0.0100 1.524 0.0100 -JJV C22 C9 SINGLE n 1.521 0.0100 1.521 0.0100 -JJV C22 N7 SINGLE n 1.467 0.0100 1.467 0.0100 -JJV C9 C11 DOUBLE n 1.382 0.0200 1.382 0.0200 -JJV C9 C24 SINGLE n 1.421 0.0100 1.421 0.0100 -JJV C11 C25 SINGLE n 1.493 0.0100 1.493 0.0100 -JJV C11 N10 SINGLE n 1.401 0.0200 1.401 0.0200 -JJV C24 N32 TRIPLE n 1.149 0.0200 1.149 0.0200 -JJV N7 C8 SINGLE n 1.329 0.0100 1.329 0.0100 -JJV C8 O23 DOUBLE n 1.222 0.0118 1.222 0.0118 -JJV C8 N10 SINGLE n 1.365 0.0200 1.365 0.0200 -JJV N10 C12 SINGLE n 1.448 0.0101 1.448 0.0101 -JJV C12 C13 DOUBLE y 1.382 0.0100 1.382 0.0100 -JJV C12 C14 SINGLE y 1.381 0.0102 1.381 0.0102 -JJV C13 C15 SINGLE y 1.385 0.0100 1.385 0.0100 -JJV C14 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 -JJV C16 C17 SINGLE y 1.380 0.0131 1.380 0.0131 -JJV C17 C15 DOUBLE y 1.386 0.0100 1.386 0.0100 -JJV C15 C18 SINGLE n 1.491 0.0100 1.491 0.0100 -JJV C18 F20 SINGLE n 1.329 0.0183 1.329 0.0183 -JJV C18 F21 SINGLE n 1.329 0.0183 1.329 0.0183 -JJV C18 F19 SINGLE n 1.329 0.0183 1.329 0.0183 -JJV C28 H281 SINGLE n 1.089 0.0100 0.965 0.0106 -JJV C28 H282 SINGLE n 1.089 0.0100 0.965 0.0106 -JJV C28 H283 SINGLE n 1.089 0.0100 0.965 0.0106 -JJV C2 H2 SINGLE n 1.082 0.0130 0.938 0.0102 -JJV C3 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -JJV C5 H5 SINGLE n 1.082 0.0130 0.941 0.0171 -JJV C22 H22 SINGLE n 1.089 0.0100 0.986 0.0143 -JJV C25 H251 SINGLE n 1.089 0.0100 0.969 0.0150 -JJV C25 H252 SINGLE n 1.089 0.0100 0.969 0.0150 -JJV C25 H253 SINGLE n 1.089 0.0100 0.969 0.0150 -JJV N7 H7 SINGLE n 1.016 0.0100 0.866 0.0100 -JJV C13 H13 SINGLE n 1.082 0.0130 0.944 0.0100 -JJV C14 H14 SINGLE n 1.082 0.0130 0.943 0.0125 -JJV C16 H16 SINGLE n 1.082 0.0130 0.943 0.0185 -JJV C17 H17 SINGLE n 1.082 0.0130 0.944 0.0174 +JJV C28 S26 SINGLE n 1.754 0.0100 1.754 0.0100 +JJV S26 O27 DOUBLE n 1.435 0.0100 1.435 0.0100 +JJV S26 O29 DOUBLE n 1.435 0.0100 1.435 0.0100 +JJV S26 C4 SINGLE n 1.769 0.0107 1.769 0.0107 +JJV C4 C2 DOUBLE y 1.388 0.0119 1.388 0.0119 +JJV C4 C6 SINGLE y 1.405 0.0100 1.405 0.0100 +JJV C2 C1 SINGLE y 1.390 0.0100 1.390 0.0100 +JJV C1 C31 SINGLE n 1.441 0.0105 1.441 0.0105 +JJV C1 C3 DOUBLE y 1.389 0.0109 1.389 0.0109 +JJV C31 N30 TRIPLE n 1.143 0.0104 1.143 0.0104 +JJV C3 C5 SINGLE y 1.380 0.0100 1.380 0.0100 +JJV C5 C6 DOUBLE y 1.398 0.0100 1.398 0.0100 +JJV C6 C22 SINGLE n 1.527 0.0100 1.527 0.0100 +JJV C22 C9 SINGLE n 1.517 0.0100 1.517 0.0100 +JJV C22 N7 SINGLE n 1.466 0.0100 1.466 0.0100 +JJV C9 C11 DOUBLE n 1.348 0.0100 1.348 0.0100 +JJV C9 C24 SINGLE n 1.426 0.0100 1.426 0.0100 +JJV C11 C25 SINGLE n 1.500 0.0140 1.500 0.0140 +JJV C11 N10 SINGLE n 1.367 0.0200 1.367 0.0200 +JJV C24 N32 TRIPLE n 1.144 0.0144 1.144 0.0144 +JJV N7 C8 SINGLE n 1.335 0.0100 1.335 0.0100 +JJV C8 O23 DOUBLE n 1.237 0.0200 1.237 0.0200 +JJV C8 N10 SINGLE n 1.404 0.0111 1.404 0.0111 +JJV N10 C12 SINGLE n 1.456 0.0100 1.456 0.0100 +JJV C12 C13 DOUBLE y 1.390 0.0117 1.390 0.0117 +JJV C12 C14 SINGLE y 1.381 0.0114 1.381 0.0114 +JJV C13 C15 SINGLE y 1.385 0.0100 1.385 0.0100 +JJV C14 C16 DOUBLE y 1.391 0.0100 1.391 0.0100 +JJV C16 C17 SINGLE y 1.379 0.0116 1.379 0.0116 +JJV C17 C15 DOUBLE y 1.386 0.0100 1.386 0.0100 +JJV C15 C18 SINGLE n 1.488 0.0103 1.488 0.0103 +JJV C18 F20 SINGLE n 1.323 0.0200 1.323 0.0200 +JJV C18 F21 SINGLE n 1.323 0.0200 1.323 0.0200 +JJV C18 F19 SINGLE n 1.323 0.0200 1.323 0.0200 +JJV C28 H281 SINGLE n 1.092 0.0100 0.968 0.0130 +JJV C28 H282 SINGLE n 1.092 0.0100 0.968 0.0130 +JJV C28 H283 SINGLE n 1.092 0.0100 0.968 0.0130 +JJV C2 H2 SINGLE n 1.085 0.0150 0.947 0.0200 +JJV C3 H3 SINGLE n 1.085 0.0150 0.943 0.0163 +JJV C5 H5 SINGLE n 1.085 0.0150 0.941 0.0169 +JJV C22 H22 SINGLE n 1.092 0.0100 0.987 0.0150 +JJV C25 H251 SINGLE n 1.092 0.0100 0.971 0.0157 +JJV C25 H252 SINGLE n 1.092 0.0100 0.971 0.0157 +JJV C25 H253 SINGLE n 1.092 0.0100 0.971 0.0157 +JJV N7 H7 SINGLE n 1.013 0.0120 0.868 0.0184 +JJV C13 H13 SINGLE n 1.085 0.0150 0.948 0.0100 +JJV C14 H14 SINGLE n 1.085 0.0150 0.942 0.0127 +JJV C16 H16 SINGLE n 1.085 0.0150 0.943 0.0184 +JJV C17 H17 SINGLE n 1.085 0.0150 0.944 0.0143 loop_ _chem_comp_angle.comp_id @@ -134,89 +187,89 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JJV S26 C28 H281 109.379 1.50 -JJV S26 C28 H282 109.379 1.50 -JJV S26 C28 H283 109.379 1.50 -JJV H281 C28 H282 109.535 1.86 -JJV H281 C28 H283 109.535 1.86 -JJV H282 C28 H283 109.535 1.86 -JJV C28 S26 O27 108.393 1.50 -JJV C28 S26 O29 108.393 1.50 -JJV C28 S26 C4 104.592 1.50 -JJV O27 S26 O29 118.198 1.50 -JJV O27 S26 C4 108.324 1.50 -JJV O29 S26 C4 108.324 1.50 -JJV S26 C4 C2 119.918 1.50 -JJV S26 C4 C6 120.232 1.50 -JJV C2 C4 C6 119.850 1.50 -JJV C4 C2 C1 120.633 1.50 -JJV C4 C2 H2 119.877 1.50 -JJV C1 C2 H2 119.490 1.50 -JJV C2 C1 C31 120.224 1.50 -JJV C2 C1 C3 119.401 1.50 -JJV C31 C1 C3 120.375 1.50 -JJV C1 C31 N30 177.968 1.50 -JJV C1 C3 C5 119.735 1.50 -JJV C1 C3 H3 120.448 1.50 -JJV C5 C3 H3 119.817 1.50 -JJV C3 C5 C6 120.813 1.50 -JJV C3 C5 H5 119.661 1.50 -JJV C6 C5 H5 119.527 1.50 -JJV C4 C6 C5 119.568 1.50 -JJV C4 C6 C22 120.342 2.54 -JJV C5 C6 C22 120.090 1.57 -JJV C6 C22 C9 111.480 1.50 -JJV C6 C22 N7 110.543 1.50 -JJV C6 C22 H22 107.693 1.50 -JJV C9 C22 N7 111.725 2.77 -JJV C9 C22 H22 108.070 1.50 -JJV N7 C22 H22 107.948 1.50 -JJV C22 C9 C11 121.535 3.00 -JJV C22 C9 C24 118.273 1.55 -JJV C11 C9 C24 120.192 2.38 -JJV C9 C11 C25 122.470 2.99 -JJV C9 C11 N10 119.983 1.66 -JJV C25 C11 N10 117.547 1.66 -JJV C11 C25 H251 109.772 1.50 -JJV C11 C25 H252 109.772 1.50 -JJV C11 C25 H253 109.772 1.50 -JJV H251 C25 H252 109.380 1.50 -JJV H251 C25 H253 109.380 1.50 -JJV H252 C25 H253 109.380 1.50 -JJV C9 C24 N32 177.512 1.74 -JJV C22 N7 C8 124.380 1.96 -JJV C22 N7 H7 118.177 1.50 -JJV C8 N7 H7 117.443 2.07 -JJV N7 C8 O23 122.214 1.50 -JJV N7 C8 N10 116.289 1.50 -JJV O23 C8 N10 121.497 1.50 -JJV C11 N10 C8 121.599 1.50 -JJV C11 N10 C12 120.653 1.50 -JJV C8 N10 C12 117.748 2.15 -JJV N10 C12 C13 120.374 1.50 -JJV N10 C12 C14 120.374 1.50 -JJV C13 C12 C14 119.252 2.20 -JJV C12 C13 C15 120.727 1.50 -JJV C12 C13 H13 119.858 1.50 -JJV C15 C13 H13 119.416 1.50 -JJV C12 C14 C16 119.616 1.50 -JJV C12 C14 H14 120.025 1.50 -JJV C16 C14 H14 120.359 1.50 -JJV C14 C16 C17 120.132 1.50 -JJV C14 C16 H16 119.817 1.50 -JJV C17 C16 H16 120.051 1.50 -JJV C16 C17 C15 118.825 1.50 -JJV C16 C17 H17 120.368 1.50 -JJV C15 C17 H17 120.807 1.50 -JJV C13 C15 C17 121.449 1.50 -JJV C13 C15 C18 118.995 1.50 -JJV C17 C15 C18 119.556 1.50 -JJV C15 C18 F20 112.813 1.50 -JJV C15 C18 F21 112.813 1.50 -JJV C15 C18 F19 112.813 1.50 -JJV F20 C18 F21 105.974 1.50 -JJV F20 C18 F19 105.974 1.50 -JJV F21 C18 F19 105.974 1.50 +JJV S26 C28 H281 109.290 1.50 +JJV S26 C28 H282 109.290 1.50 +JJV S26 C28 H283 109.290 1.50 +JJV H281 C28 H282 109.616 2.70 +JJV H281 C28 H283 109.616 2.70 +JJV H282 C28 H283 109.616 2.70 +JJV C28 S26 O27 108.430 1.50 +JJV C28 S26 O29 108.430 1.50 +JJV C28 S26 C4 104.537 1.50 +JJV O27 S26 O29 118.213 1.50 +JJV O27 S26 C4 108.334 1.50 +JJV O29 S26 C4 108.334 1.50 +JJV S26 C4 C2 119.918 1.50 +JJV S26 C4 C6 120.230 1.65 +JJV C2 C4 C6 119.852 1.64 +JJV C4 C2 C1 120.678 1.50 +JJV C4 C2 H2 119.877 1.50 +JJV C1 C2 H2 119.445 1.50 +JJV C2 C1 C31 120.225 1.50 +JJV C2 C1 C3 119.406 1.50 +JJV C31 C1 C3 120.369 1.50 +JJV C1 C31 N30 180.000 3.00 +JJV C1 C3 C5 119.826 1.50 +JJV C1 C3 H3 120.371 1.50 +JJV C5 C3 H3 119.803 1.50 +JJV C3 C5 C6 120.810 1.50 +JJV C3 C5 H5 119.672 1.50 +JJV C6 C5 H5 119.518 1.50 +JJV C4 C6 C5 119.429 1.55 +JJV C4 C6 C22 120.506 2.51 +JJV C5 C6 C22 120.065 2.32 +JJV C6 C22 C9 111.816 2.95 +JJV C6 C22 N7 110.664 1.50 +JJV C6 C22 H22 107.749 1.50 +JJV C9 C22 N7 111.395 3.00 +JJV C9 C22 H22 107.889 2.44 +JJV N7 C22 H22 107.728 1.50 +JJV C22 C9 C11 123.102 1.50 +JJV C22 C9 C24 117.236 2.13 +JJV C11 C9 C24 119.663 1.50 +JJV C9 C11 C25 122.902 3.00 +JJV C9 C11 N10 120.102 3.00 +JJV C25 C11 N10 116.996 2.32 +JJV C11 C25 H251 109.591 1.50 +JJV C11 C25 H252 109.591 1.50 +JJV C11 C25 H253 109.591 1.50 +JJV H251 C25 H252 109.328 2.26 +JJV H251 C25 H253 109.328 2.26 +JJV H252 C25 H253 109.328 2.26 +JJV C9 C24 N32 180.000 3.00 +JJV C22 N7 C8 124.843 3.00 +JJV C22 N7 H7 118.008 1.99 +JJV C8 N7 H7 117.148 3.00 +JJV N7 C8 O23 121.700 2.31 +JJV N7 C8 N10 116.235 1.50 +JJV O23 C8 N10 122.065 1.50 +JJV C11 N10 C8 123.559 1.50 +JJV C11 N10 C12 120.443 1.50 +JJV C8 N10 C12 115.998 1.50 +JJV N10 C12 C13 120.379 1.50 +JJV N10 C12 C14 120.142 1.50 +JJV C13 C12 C14 119.480 3.00 +JJV C12 C13 C15 120.670 1.50 +JJV C12 C13 H13 119.920 1.50 +JJV C15 C13 H13 119.410 1.50 +JJV C12 C14 C16 119.588 1.50 +JJV C12 C14 H14 120.085 1.50 +JJV C16 C14 H14 120.327 1.50 +JJV C14 C16 C17 120.037 1.50 +JJV C14 C16 H16 119.874 1.50 +JJV C17 C16 H16 120.089 1.50 +JJV C16 C17 C15 118.833 1.50 +JJV C16 C17 H17 120.361 1.50 +JJV C15 C17 H17 120.805 1.50 +JJV C13 C15 C17 121.392 1.50 +JJV C13 C15 C18 119.037 1.50 +JJV C17 C15 C18 119.571 1.50 +JJV C15 C18 F20 112.985 1.80 +JJV C15 C18 F21 112.985 1.80 +JJV C15 C18 F19 112.985 1.80 +JJV F20 C18 F21 105.767 3.00 +JJV F20 C18 F19 105.767 3.00 +JJV F21 C18 F19 105.767 3.00 loop_ _chem_comp_tor.comp_id @@ -228,32 +281,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JJV sp3_sp3_1 H281 C28 S26 O27 180.000 10.0 3 -JJV const_37 C3 C5 C6 C4 0.000 10.0 2 -JJV sp2_sp3_13 C4 C6 C22 C9 150.000 10.0 6 -JJV sp2_sp3_5 C24 C9 C22 C6 -60.000 10.0 6 -JJV sp2_sp3_20 C8 N7 C22 C6 120.000 10.0 6 -JJV sp2_sp2_4 C25 C11 C9 C24 0.000 5.0 2 -JJV other_tor_3 N32 C24 C9 C22 90.000 10.0 1 -JJV sp2_sp3_25 C9 C11 C25 H251 150.000 10.0 6 -JJV sp2_sp2_7 C25 C11 N10 C8 180.000 5.0 2 -JJV sp2_sp2_15 O23 C8 N7 C22 180.000 5.0 2 -JJV sp2_sp2_11 O23 C8 N10 C11 180.000 5.0 2 -JJV sp2_sp3_9 C2 C4 S26 C28 30.000 10.0 6 -JJV sp2_sp2_17 C13 C12 N10 C11 180.000 5.0 2 -JJV const_sp2_sp2_3 N10 C12 C13 C15 180.000 5.0 2 -JJV const_47 N10 C12 C14 C16 180.000 10.0 2 -JJV const_sp2_sp2_6 C12 C13 C15 C18 180.000 5.0 2 -JJV const_17 C12 C14 C16 C17 0.000 10.0 2 -JJV const_13 C14 C16 C17 C15 0.000 10.0 2 -JJV const_11 C18 C15 C17 C16 180.000 10.0 2 -JJV sp2_sp3_31 C13 C15 C18 F20 150.000 10.0 6 -JJV const_43 S26 C4 C6 C5 180.000 10.0 2 -JJV const_22 C1 C2 C4 S26 180.000 10.0 2 -JJV const_27 C31 C1 C2 C4 180.000 10.0 2 -JJV other_tor_1 N30 C31 C1 C2 90.000 10.0 1 -JJV const_31 C31 C1 C3 C5 180.000 10.0 2 -JJV const_33 C1 C3 C5 C6 0.000 10.0 2 +JJV sp3_sp3_1 H281 C28 S26 O27 180.000 10.0 3 +JJV const_0 C3 C5 C6 C4 0.000 0.0 1 +JJV sp2_sp3_1 C4 C6 C22 C9 150.000 20.0 6 +JJV sp2_sp3_2 C24 C9 C22 C6 -60.000 20.0 6 +JJV sp2_sp3_3 C8 N7 C22 C6 120.000 20.0 6 +JJV sp2_sp2_1 C25 C11 C9 C24 0.000 5.0 1 +JJV sp2_sp3_4 C9 C11 C25 H251 150.000 20.0 6 +JJV sp2_sp2_2 C25 C11 N10 C8 180.000 5.0 1 +JJV sp2_sp2_3 O23 C8 N7 C22 180.000 5.0 1 +JJV sp2_sp2_4 O23 C8 N10 C11 180.000 5.0 1 +JJV sp2_sp3_5 C2 C4 S26 C28 30.000 20.0 6 +JJV sp2_sp2_5 C13 C12 N10 C11 180.000 5.0 2 +JJV const_1 N10 C12 C13 C15 180.000 0.0 1 +JJV const_2 N10 C12 C14 C16 180.000 0.0 1 +JJV const_3 C12 C13 C15 C18 180.000 0.0 1 +JJV const_4 C12 C14 C16 C17 0.000 0.0 1 +JJV const_5 C14 C16 C17 C15 0.000 0.0 1 +JJV const_6 C18 C15 C17 C16 180.000 0.0 1 +JJV sp2_sp3_6 C13 C15 C18 F20 150.000 20.0 6 +JJV const_7 S26 C4 C6 C5 180.000 0.0 1 +JJV const_8 C1 C2 C4 S26 180.000 0.0 1 +JJV const_9 C31 C1 C2 C4 180.000 0.0 1 +JJV const_10 C31 C1 C3 C5 180.000 0.0 1 +JJV const_11 C1 C3 C5 C6 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -263,8 +314,8 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -JJV chir_1 S26 O27 O29 C4 both -JJV chir_2 C22 N7 C6 C9 positive +JJV chir_1 C22 N7 C6 C9 positive +JJV chir_2 S26 O27 O29 C4 both JJV chir_3 C18 F20 F21 F19 both loop_ @@ -272,17 +323,17 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JJV plan-1 C1 0.020 -JJV plan-1 C2 0.020 +JJV plan-1 C1 0.020 +JJV plan-1 C2 0.020 JJV plan-1 C22 0.020 -JJV plan-1 C3 0.020 +JJV plan-1 C3 0.020 JJV plan-1 C31 0.020 -JJV plan-1 C4 0.020 -JJV plan-1 C5 0.020 -JJV plan-1 C6 0.020 -JJV plan-1 H2 0.020 -JJV plan-1 H3 0.020 -JJV plan-1 H5 0.020 +JJV plan-1 C4 0.020 +JJV plan-1 C5 0.020 +JJV plan-1 C6 0.020 +JJV plan-1 H2 0.020 +JJV plan-1 H3 0.020 +JJV plan-1 H5 0.020 JJV plan-1 S26 0.020 JJV plan-2 C12 0.020 JJV plan-2 C13 0.020 @@ -299,43 +350,67 @@ JJV plan-2 N10 0.020 JJV plan-3 C11 0.020 JJV plan-3 C22 0.020 JJV plan-3 C24 0.020 -JJV plan-3 C9 0.020 +JJV plan-3 C9 0.020 JJV plan-4 C11 0.020 JJV plan-4 C25 0.020 -JJV plan-4 C9 0.020 +JJV plan-4 C9 0.020 JJV plan-4 N10 0.020 JJV plan-5 C22 0.020 -JJV plan-5 C8 0.020 -JJV plan-5 H7 0.020 -JJV plan-5 N7 0.020 -JJV plan-6 C8 0.020 +JJV plan-5 C8 0.020 +JJV plan-5 H7 0.020 +JJV plan-5 N7 0.020 +JJV plan-6 C8 0.020 JJV plan-6 N10 0.020 -JJV plan-6 N7 0.020 +JJV plan-6 N7 0.020 JJV plan-6 O23 0.020 JJV plan-7 C11 0.020 JJV plan-7 C12 0.020 -JJV plan-7 C8 0.020 +JJV plan-7 C8 0.020 JJV plan-7 N10 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JJV ring-1 C4 YES +JJV ring-1 C2 YES +JJV ring-1 C1 YES +JJV ring-1 C3 YES +JJV ring-1 C5 YES +JJV ring-1 C6 YES +JJV ring-2 C22 NO +JJV ring-2 C9 NO +JJV ring-2 C11 NO +JJV ring-2 N7 NO +JJV ring-2 C8 NO +JJV ring-2 N10 NO +JJV ring-3 C12 YES +JJV ring-3 C13 YES +JJV ring-3 C14 YES +JJV ring-3 C16 YES +JJV ring-3 C17 YES +JJV ring-3 C15 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JJV InChI InChI 1.03 InChI=1S/C21H15F3N4O3S/c1-12-17(11-26)19(16-7-6-13(10-25)8-18(16)32(2,30)31)27-20(29)28(12)15-5-3-4-14(9-15)21(22,23)24/h3-9,19H,1-2H3,(H,27,29)/t19-/m1/s1 -JJV InChIKey InChI 1.03 WQASVWJQEKONLG-LJQANCHMSA-N -JJV SMILES_CANONICAL CACTVS 3.385 CC1=C(C#N)[C@H](NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3[S](C)(=O)=O)C#N -JJV SMILES CACTVS 3.385 CC1=C(C#N)[CH](NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3[S](C)(=O)=O)C#N -JJV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CC1=C([C@H](NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3S(=O)(=O)C)C#N)C#N -JJV SMILES "OpenEye OEToolkits" 1.7.6 CC1=C(C(NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3S(=O)(=O)C)C#N)C#N +JJV InChI InChI 1.03 "InChI=1S/C21H15F3N4O3S/c1-12-17(11-26)19(16-7-6-13(10-25)8-18(16)32(2,30)31)27-20(29)28(12)15-5-3-4-14(9-15)21(22,23)24/h3-9,19H,1-2H3,(H,27,29)/t19-/m1/s1" +JJV InChIKey InChI 1.03 WQASVWJQEKONLG-LJQANCHMSA-N +JJV SMILES_CANONICAL CACTVS 3.385 "CC1=C(C#N)[C@H](NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3[S](C)(=O)=O)C#N" +JJV SMILES CACTVS 3.385 "CC1=C(C#N)[CH](NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3[S](C)(=O)=O)C#N" +JJV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=C([C@H](NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3S(=O)(=O)C)C#N)C#N" +JJV SMILES "OpenEye OEToolkits" 1.7.6 "CC1=C(C(NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(cc3S(=O)(=O)C)C#N)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JJV acedrg 243 "dictionary generator" -JJV acedrg_database 11 "data source" -JJV rdkit 2017.03.2 "Chemoinformatics tool" -JJV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JJV acedrg 326 "dictionary generator" +JJV acedrg_database 12 "data source" +JJV rdkit 2023.03.3 "Chemoinformatics tool" +JJV servalcat 0.4.120 'optimization tool' diff --git a/j/JJX.cif b/j/JJX.cif index 93ebac98a..e2e99d30c 100644 --- a/j/JJX.cif +++ b/j/JJX.cif @@ -7,170 +7,245 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JJX JJX (4R)-4-(4-cyanophenyl)-6-methyl-2-oxidanylidene-3-[2-oxidanylidene-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile NON-POLYMER 69 40 . +JJX JJX "(4R)-4-(4-cyanophenyl)-6-methyl-2-oxidanylidene-3-[2-oxidanylidene-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile" NON-POLYMER 69 40 . data_comp_JJX loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JJX C33 C CH2 0 -4.890 -2.110 26.137 -JJX C34 C CH2 0 -5.802 -1.310 27.041 -JJX N35 N NT 0 -5.451 0.113 27.002 -JJX C38 C CH1 0 -6.163 0.940 28.013 -JJX C40 C CH3 0 -7.630 1.197 27.707 -JJX C39 C CH3 0 -5.411 2.233 28.266 -JJX C36 C CH2 0 -5.514 0.609 25.622 -JJX C37 C CH2 0 -4.612 -0.199 24.712 -JJX N31 N NR6 0 -4.994 -1.614 24.762 -JJX C30 C C 0 -5.485 -2.286 23.695 -JJX O32 O O 0 -5.197 -1.973 22.541 -JJX C29 C CH2 0 -6.539 -3.375 23.911 -JJX N12 N NR6 0 -7.597 -3.341 22.893 -JJX C11 C CR6 0 -7.548 -4.162 21.792 -JJX O21 O O 0 -6.614 -4.929 21.593 -JJX C7 C CH1 0 -8.676 -2.340 23.111 -JJX C3 C CR6 0 -9.647 -2.790 24.199 -JJX C2 C CR16 0 -9.885 -2.002 25.318 -JJX C1 C CR16 0 -10.762 -2.408 26.308 -JJX C6 C CR6 0 -11.419 -3.625 26.187 -JJX C19 C CSP 0 -12.335 -4.056 27.213 -JJX N20 N NSP 0 -13.037 -4.391 28.059 -JJX C5 C CR16 0 -11.191 -4.426 25.076 -JJX C4 C CR16 0 -10.310 -4.004 24.095 -JJX C8 C CR6 0 -9.415 -1.987 21.827 -JJX C27 C CSP 0 -10.196 -0.798 21.810 -JJX N28 N NSP 0 -10.808 0.172 21.751 -JJX C9 C CR6 0 -9.269 -2.815 20.714 -JJX C22 C CH3 0 -9.778 -2.487 19.345 -JJX N10 N NR6 0 -8.608 -4.054 20.899 -JJX C13 C CR6 0 -9.064 -5.246 20.205 -JJX C18 C CR16 0 -10.260 -5.846 20.563 -JJX C14 C CR16 0 -8.322 -5.777 19.163 -JJX C15 C CR16 0 -8.766 -6.913 18.497 -JJX C16 C CR16 0 -9.959 -7.523 18.855 -JJX C17 C CR6 0 -10.709 -6.978 19.892 -JJX C23 C CT 0 -11.997 -7.620 20.301 -JJX F25 F F 0 -12.623 -8.229 19.296 -JJX F26 F F 0 -12.883 -6.760 20.796 -JJX F24 F F 0 -11.830 -8.548 21.237 -JJX H331 H H 0 -3.967 -2.017 26.445 -JJX H332 H H 0 -5.127 -3.057 26.180 -JJX H341 H H 0 -6.729 -1.427 26.753 -JJX H342 H H 0 -5.724 -1.644 27.957 -JJX H38 H H 0 -6.133 0.425 28.859 -JJX H401 H H 0 -8.065 0.366 27.452 -JJX H402 H H 0 -7.704 1.837 26.977 -JJX H403 H H 0 -8.067 1.559 28.497 -JJX H391 H H 0 -4.454 2.057 28.287 -JJX H392 H H 0 -5.688 2.609 29.120 -JJX H393 H H 0 -5.607 2.869 27.556 -JJX H361 H H 0 -5.242 1.547 25.595 -JJX H362 H H 0 -6.434 0.550 25.295 -JJX H371 H H 0 -3.684 -0.102 25.003 -JJX H372 H H 0 -4.682 0.142 23.799 -JJX H291 H H 0 -6.954 -3.250 24.787 -JJX H292 H H 0 -6.100 -4.249 23.919 -JJX H7 H H 0 -8.250 -1.513 23.440 -JJX H2 H H 0 -9.443 -1.176 25.405 -JJX H1 H H 0 -10.910 -1.858 27.057 -JJX H5 H H 0 -11.632 -5.253 24.985 -JJX H4 H H 0 -10.158 -4.550 23.345 -JJX H221 H H 0 -9.204 -2.888 18.676 -JJX H222 H H 0 -9.787 -1.527 19.216 -JJX H223 H H 0 -10.678 -2.831 19.242 -JJX H18 H H 0 -10.771 -5.482 21.268 -JJX H14 H H 0 -7.508 -5.371 18.914 -JJX H15 H H 0 -8.250 -7.271 17.794 -JJX H16 H H 0 -10.251 -8.294 18.394 +JJX C33 C33 C CH2 0 -6.435 -1.303 26.444 +JJX C34 C34 C CH2 0 -5.807 -0.281 27.371 +JJX N35 N35 N N30 0 -4.558 0.275 26.791 +JJX C38 C38 C CH1 0 -3.635 0.977 27.739 +JJX C40 C40 C CH3 0 -3.864 2.473 28.027 +JJX C39 C39 C CH3 0 -2.169 0.610 27.484 +JJX C36 C36 C CH2 0 -4.827 0.866 25.452 +JJX C37 C37 C CH2 0 -5.441 -0.162 24.517 +JJX N31 N31 N NH0 0 -6.672 -0.749 25.092 +JJX C30 C30 C C 0 -7.825 -0.807 24.366 +JJX O32 O32 O O 0 -8.033 -0.057 23.411 +JJX C29 C29 C CH2 0 -8.893 -1.880 24.642 +JJX N12 N12 N NH0 0 -9.478 -2.511 23.439 +JJX C11 C11 C CR6 0 -8.686 -3.284 22.592 +JJX O21 O21 O O 0 -7.524 -3.612 22.919 +JJX C7 C7 C CH1 0 -10.935 -2.390 23.232 +JJX C3 C3 C CR6 0 -11.710 -3.356 24.133 +JJX C2 C2 C CR16 0 -12.585 -2.897 25.106 +JJX C1 C1 C CR16 0 -13.280 -3.774 25.915 +JJX C6 C6 C CR6 0 -13.105 -5.139 25.761 +JJX C19 C19 C CSP 0 -13.825 -6.060 26.601 +JJX N20 N20 N NSP 0 -14.396 -6.792 27.268 +JJX C5 C5 C CR16 0 -12.234 -5.615 24.796 +JJX C4 C4 C CR16 0 -11.548 -4.726 23.995 +JJX C8 C8 C CR6 0 -11.329 -2.575 21.777 +JJX C27 C27 C CSP 0 -12.609 -2.048 21.424 +JJX N28 N28 N NSP 0 -13.633 -1.625 21.141 +JJX C9 C9 C CR6 0 -10.538 -3.199 20.869 +JJX C22 C22 C CH3 0 -10.937 -3.328 19.410 +JJX N10 N10 N NH0 0 -9.310 -3.752 21.355 +JJX C13 C13 C CR6 0 -8.592 -4.817 20.638 +JJX C18 C18 C CR16 0 -9.253 -5.977 20.236 +JJX C14 C14 C CR16 0 -7.297 -4.619 20.183 +JJX C15 C15 C CR16 0 -6.636 -5.612 19.465 +JJX C16 C16 C CR16 0 -7.276 -6.785 19.128 +JJX C17 C17 C CR6 0 -8.594 -6.964 19.521 +JJX C23 C23 C CT 0 -9.318 -8.226 19.181 +JJX F25 F25 F F 0 -8.822 -8.887 18.145 +JJX F26 F26 F F 0 -10.587 -8.043 18.849 +JJX F24 F24 F F 0 -9.332 -9.090 20.179 +JJX H331 H331 H H 0 -7.278 -1.598 26.839 +JJX H332 H332 H H 0 -5.845 -2.086 26.377 +JJX H341 H341 H H 0 -5.614 -0.716 28.231 +JJX H342 H342 H H 0 -6.449 0.446 27.538 +JJX H38 H38 H H 0 -3.774 0.573 28.635 +JJX H401 H401 H H 0 -3.536 3.005 27.281 +JJX H402 H402 H H 0 -3.390 2.726 28.837 +JJX H403 H403 H H 0 -4.814 2.638 28.145 +JJX H391 H391 H H 0 -2.100 -0.343 27.305 +JJX H392 H392 H H 0 -1.636 0.829 28.268 +JJX H393 H393 H H 0 -1.835 1.107 26.718 +JJX H361 H361 H H 0 -3.988 1.194 25.059 +JJX H362 H362 H H 0 -5.439 1.631 25.540 +JJX H371 H371 H H 0 -4.788 -0.875 24.349 +JJX H372 H372 H H 0 -5.637 0.268 23.660 +JJX H291 H291 H H 0 -9.586 -1.487 25.216 +JJX H292 H292 H H 0 -8.493 -2.619 25.142 +JJX H7 H7 H H 0 -11.206 -1.472 23.481 +JJX H2 H2 H H 0 -12.710 -1.966 25.217 +JJX H1 H1 H H 0 -13.871 -3.439 26.570 +JJX H5 H5 H H 0 -12.108 -6.543 24.683 +JJX H4 H4 H H 0 -10.954 -5.057 23.337 +JJX H221 H221 H H 0 -10.149 -3.460 18.860 +JJX H222 H222 H H 0 -11.380 -2.517 19.113 +JJX H223 H223 H H 0 -11.538 -4.083 19.301 +JJX H18 H18 H H 0 -10.145 -6.128 20.518 +JJX H14 H14 H H 0 -6.839 -3.828 20.411 +JJX H15 H15 H H 0 -5.742 -5.475 19.199 +JJX H16 H16 H H 0 -6.820 -7.447 18.634 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JJX C33 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +JJX C34 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +JJX N35 N[6](C[6]C[6]HH)2(CCCH){1|N<3>,4|H<1>} +JJX C38 C(N[6]C[6]2)(CH3)2(H) +JJX C40 C(CN[6]CH)(H)3 +JJX C39 C(CN[6]CH)(H)3 +JJX C36 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +JJX C37 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +JJX N31 N[6](C[6]C[6]HH)2(CCO){1|N<3>,4|H<1>} +JJX C30 C(N[6]C[6]2)(CN[6]HH)(O) +JJX O32 O(CN[6]C) +JJX C29 C(N[6]C[6]2)(CN[6]O)(H)2 +JJX N12 N[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(CCHH){1|C<2>,4|C<3>} +JJX C11 C[6](N[6]C[6a]C[6])(N[6]C[6]C)(O){1|C<4>,1|H<1>,4|C<3>} +JJX O21 O(C[6]N[6]2) +JJX C7 C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6]C)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>} +JJX C3 C[6a](C[6]C[6]N[6]H)(C[6a]C[6a]H)2{1|C<2>,1|C<4>,2|H<1>,3|C<3>} +JJX C2 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<2>,1|N<3>,2|C<3>,2|H<1>} +JJX C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +JJX C6 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +JJX C19 C(C[6a]C[6a]2)(N) +JJX N20 N(CC[6a]) +JJX C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +JJX C4 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<2>,1|N<3>,2|C<3>,2|H<1>} +JJX C8 C[6](C[6]C[6a]N[6]H)(C[6]N[6]C)(CN){1|C<4>,4|C<3>} +JJX C27 C(C[6]C[6]2)(N) +JJX N28 N(CC[6]) +JJX C9 C[6](N[6]C[6a]C[6])(C[6]C[6]C)(CH3){1|H<1>,1|N<3>,1|O<1>,3|C<3>} +JJX C22 C(C[6]C[6]N[6])(H)3 +JJX N10 N[6](C[6a]C[6a]2)(C[6]C[6]C)(C[6]N[6]O){1|C<2>,2|C<3>,2|C<4>,2|H<1>} +JJX C13 C[6a](C[6a]C[6a]H)2(N[6]C[6]2){1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>} +JJX C18 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +JJX C14 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +JJX C15 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<3>} +JJX C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +JJX C17 C[6a](C[6a]C[6a]H)2(CF3){1|C<3>,1|H<1>,1|N<3>} +JJX C23 C(C[6a]C[6a]2)(F)3 +JJX F25 F(CC[6a]FF) +JJX F26 F(CC[6a]FF) +JJX F24 F(CC[6a]FF) +JJX H331 H(C[6]C[6]N[6]H) +JJX H332 H(C[6]C[6]N[6]H) +JJX H341 H(C[6]C[6]N[6]H) +JJX H342 H(C[6]C[6]N[6]H) +JJX H38 H(CN[6]CC) +JJX H401 H(CCHH) +JJX H402 H(CCHH) +JJX H403 H(CCHH) +JJX H391 H(CCHH) +JJX H392 H(CCHH) +JJX H393 H(CCHH) +JJX H361 H(C[6]C[6]N[6]H) +JJX H362 H(C[6]C[6]N[6]H) +JJX H371 H(C[6]C[6]N[6]H) +JJX H372 H(C[6]C[6]N[6]H) +JJX H291 H(CN[6]CH) +JJX H292 H(CN[6]CH) +JJX H7 H(C[6]C[6a]C[6]N[6]) +JJX H2 H(C[6a]C[6a]2) +JJX H1 H(C[6a]C[6a]2) +JJX H5 H(C[6a]C[6a]2) +JJX H4 H(C[6a]C[6a]2) +JJX H221 H(CC[6]HH) +JJX H222 H(CC[6]HH) +JJX H223 H(CC[6]HH) +JJX H18 H(C[6a]C[6a]2) +JJX H14 H(C[6a]C[6a]2) +JJX H15 H(C[6a]C[6a]2) +JJX H16 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JJX C33 C34 SINGLE n 1.512 0.0100 1.512 0.0100 -JJX C33 N31 SINGLE n 1.462 0.0100 1.462 0.0100 -JJX C34 N35 SINGLE n 1.460 0.0100 1.460 0.0100 -JJX N35 C38 SINGLE n 1.480 0.0100 1.480 0.0100 -JJX N35 C36 SINGLE n 1.460 0.0100 1.460 0.0100 -JJX C38 C40 SINGLE n 1.516 0.0148 1.516 0.0148 -JJX C38 C39 SINGLE n 1.516 0.0148 1.516 0.0148 -JJX C36 C37 SINGLE n 1.512 0.0100 1.512 0.0100 -JJX C37 N31 SINGLE n 1.462 0.0100 1.462 0.0100 -JJX N31 C30 SINGLE n 1.346 0.0100 1.346 0.0100 -JJX C30 O32 DOUBLE n 1.228 0.0100 1.228 0.0100 -JJX C30 C29 SINGLE n 1.526 0.0100 1.526 0.0100 -JJX C29 N12 SINGLE n 1.459 0.0129 1.459 0.0129 -JJX N12 C11 SINGLE n 1.336 0.0200 1.336 0.0200 -JJX N12 C7 SINGLE n 1.471 0.0158 1.471 0.0158 -JJX C11 O21 DOUBLE n 1.222 0.0118 1.222 0.0118 -JJX C11 N10 SINGLE n 1.365 0.0200 1.365 0.0200 -JJX C7 C3 SINGLE n 1.524 0.0100 1.524 0.0100 -JJX C7 C8 SINGLE n 1.521 0.0100 1.521 0.0100 -JJX C3 C2 DOUBLE y 1.384 0.0100 1.384 0.0100 -JJX C3 C4 SINGLE y 1.384 0.0100 1.384 0.0100 -JJX C2 C1 SINGLE y 1.380 0.0100 1.380 0.0100 -JJX C1 C6 DOUBLE y 1.386 0.0100 1.386 0.0100 -JJX C6 C19 SINGLE n 1.441 0.0112 1.441 0.0112 -JJX C6 C5 SINGLE y 1.386 0.0100 1.386 0.0100 -JJX C19 N20 TRIPLE n 1.149 0.0200 1.149 0.0200 -JJX C5 C4 DOUBLE y 1.380 0.0100 1.380 0.0100 -JJX C8 C27 SINGLE n 1.421 0.0100 1.421 0.0100 -JJX C8 C9 DOUBLE n 1.382 0.0200 1.382 0.0200 -JJX C27 N28 TRIPLE n 1.149 0.0200 1.149 0.0200 -JJX C9 C22 SINGLE n 1.493 0.0100 1.493 0.0100 -JJX C9 N10 SINGLE n 1.401 0.0200 1.401 0.0200 -JJX N10 C13 SINGLE n 1.448 0.0101 1.448 0.0101 -JJX C13 C18 DOUBLE y 1.382 0.0100 1.382 0.0100 -JJX C13 C14 SINGLE y 1.381 0.0102 1.381 0.0102 -JJX C18 C17 SINGLE y 1.385 0.0100 1.385 0.0100 -JJX C14 C15 DOUBLE y 1.385 0.0100 1.385 0.0100 -JJX C15 C16 SINGLE y 1.380 0.0131 1.380 0.0131 -JJX C16 C17 DOUBLE y 1.386 0.0100 1.386 0.0100 -JJX C17 C23 SINGLE n 1.491 0.0100 1.491 0.0100 -JJX C23 F25 SINGLE n 1.329 0.0183 1.329 0.0183 -JJX C23 F26 SINGLE n 1.329 0.0183 1.329 0.0183 -JJX C23 F24 SINGLE n 1.329 0.0183 1.329 0.0183 -JJX C33 H331 SINGLE n 1.089 0.0100 0.978 0.0161 -JJX C33 H332 SINGLE n 1.089 0.0100 0.978 0.0161 -JJX C34 H341 SINGLE n 1.089 0.0100 0.978 0.0109 -JJX C34 H342 SINGLE n 1.089 0.0100 0.978 0.0109 -JJX C38 H38 SINGLE n 1.089 0.0100 0.991 0.0164 -JJX C40 H401 SINGLE n 1.089 0.0100 0.973 0.0146 -JJX C40 H402 SINGLE n 1.089 0.0100 0.973 0.0146 -JJX C40 H403 SINGLE n 1.089 0.0100 0.973 0.0146 -JJX C39 H391 SINGLE n 1.089 0.0100 0.973 0.0146 -JJX C39 H392 SINGLE n 1.089 0.0100 0.973 0.0146 -JJX C39 H393 SINGLE n 1.089 0.0100 0.973 0.0146 -JJX C36 H361 SINGLE n 1.089 0.0100 0.978 0.0109 -JJX C36 H362 SINGLE n 1.089 0.0100 0.978 0.0109 -JJX C37 H371 SINGLE n 1.089 0.0100 0.978 0.0161 -JJX C37 H372 SINGLE n 1.089 0.0100 0.978 0.0161 -JJX C29 H291 SINGLE n 1.089 0.0100 0.979 0.0148 -JJX C29 H292 SINGLE n 1.089 0.0100 0.979 0.0148 -JJX C7 H7 SINGLE n 1.089 0.0100 0.986 0.0143 -JJX C2 H2 SINGLE n 1.082 0.0130 0.941 0.0171 -JJX C1 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -JJX C5 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -JJX C4 H4 SINGLE n 1.082 0.0130 0.941 0.0171 -JJX C22 H221 SINGLE n 1.089 0.0100 0.969 0.0150 -JJX C22 H222 SINGLE n 1.089 0.0100 0.969 0.0150 -JJX C22 H223 SINGLE n 1.089 0.0100 0.969 0.0150 -JJX C18 H18 SINGLE n 1.082 0.0130 0.944 0.0100 -JJX C14 H14 SINGLE n 1.082 0.0130 0.943 0.0125 -JJX C15 H15 SINGLE n 1.082 0.0130 0.943 0.0185 -JJX C16 H16 SINGLE n 1.082 0.0130 0.944 0.0174 +JJX C33 C34 SINGLE n 1.512 0.0100 1.512 0.0100 +JJX C33 N31 SINGLE n 1.466 0.0100 1.466 0.0100 +JJX C34 N35 SINGLE n 1.462 0.0136 1.462 0.0136 +JJX N35 C38 SINGLE n 1.482 0.0100 1.482 0.0100 +JJX N35 C36 SINGLE n 1.462 0.0136 1.462 0.0136 +JJX C38 C40 SINGLE n 1.517 0.0200 1.517 0.0200 +JJX C38 C39 SINGLE n 1.517 0.0200 1.517 0.0200 +JJX C36 C37 SINGLE n 1.514 0.0100 1.514 0.0100 +JJX C37 N31 SINGLE n 1.466 0.0100 1.466 0.0100 +JJX N31 C30 SINGLE n 1.345 0.0100 1.345 0.0100 +JJX C30 O32 DOUBLE n 1.229 0.0100 1.229 0.0100 +JJX C30 C29 SINGLE n 1.527 0.0121 1.527 0.0121 +JJX C29 N12 SINGLE n 1.466 0.0118 1.466 0.0118 +JJX N12 C11 SINGLE n 1.352 0.0200 1.352 0.0200 +JJX N12 C7 SINGLE n 1.469 0.0100 1.469 0.0100 +JJX C11 O21 DOUBLE n 1.237 0.0200 1.237 0.0200 +JJX C11 N10 SINGLE n 1.408 0.0200 1.408 0.0200 +JJX C7 C3 SINGLE n 1.526 0.0100 1.526 0.0100 +JJX C7 C8 SINGLE n 1.517 0.0100 1.517 0.0100 +JJX C3 C2 DOUBLE y 1.384 0.0100 1.384 0.0100 +JJX C3 C4 SINGLE y 1.384 0.0100 1.384 0.0100 +JJX C2 C1 SINGLE y 1.380 0.0100 1.380 0.0100 +JJX C1 C6 DOUBLE y 1.386 0.0113 1.386 0.0113 +JJX C6 C19 SINGLE n 1.440 0.0107 1.440 0.0107 +JJX C6 C5 SINGLE y 1.386 0.0113 1.386 0.0113 +JJX C19 N20 TRIPLE n 1.143 0.0104 1.143 0.0104 +JJX C5 C4 DOUBLE y 1.380 0.0100 1.380 0.0100 +JJX C8 C27 SINGLE n 1.426 0.0100 1.426 0.0100 +JJX C8 C9 DOUBLE n 1.348 0.0100 1.348 0.0100 +JJX C27 N28 TRIPLE n 1.144 0.0144 1.144 0.0144 +JJX C9 C22 SINGLE n 1.500 0.0140 1.500 0.0140 +JJX C9 N10 SINGLE n 1.367 0.0200 1.367 0.0200 +JJX N10 C13 SINGLE n 1.456 0.0100 1.456 0.0100 +JJX C13 C18 DOUBLE y 1.390 0.0117 1.390 0.0117 +JJX C13 C14 SINGLE y 1.381 0.0114 1.381 0.0114 +JJX C18 C17 SINGLE y 1.385 0.0100 1.385 0.0100 +JJX C14 C15 DOUBLE y 1.391 0.0100 1.391 0.0100 +JJX C15 C16 SINGLE y 1.379 0.0116 1.379 0.0116 +JJX C16 C17 DOUBLE y 1.386 0.0100 1.386 0.0100 +JJX C17 C23 SINGLE n 1.488 0.0103 1.488 0.0103 +JJX C23 F25 SINGLE n 1.323 0.0200 1.323 0.0200 +JJX C23 F26 SINGLE n 1.323 0.0200 1.323 0.0200 +JJX C23 F24 SINGLE n 1.323 0.0200 1.323 0.0200 +JJX C33 H331 SINGLE n 1.092 0.0100 0.980 0.0181 +JJX C33 H332 SINGLE n 1.092 0.0100 0.980 0.0181 +JJX C34 H341 SINGLE n 1.092 0.0100 0.983 0.0115 +JJX C34 H342 SINGLE n 1.092 0.0100 0.983 0.0115 +JJX C38 H38 SINGLE n 1.092 0.0100 0.991 0.0164 +JJX C40 H401 SINGLE n 1.092 0.0100 0.972 0.0156 +JJX C40 H402 SINGLE n 1.092 0.0100 0.972 0.0156 +JJX C40 H403 SINGLE n 1.092 0.0100 0.972 0.0156 +JJX C39 H391 SINGLE n 1.092 0.0100 0.972 0.0156 +JJX C39 H392 SINGLE n 1.092 0.0100 0.972 0.0156 +JJX C39 H393 SINGLE n 1.092 0.0100 0.972 0.0156 +JJX C36 H361 SINGLE n 1.092 0.0100 0.983 0.0115 +JJX C36 H362 SINGLE n 1.092 0.0100 0.983 0.0115 +JJX C37 H371 SINGLE n 1.092 0.0100 0.980 0.0181 +JJX C37 H372 SINGLE n 1.092 0.0100 0.980 0.0181 +JJX C29 H291 SINGLE n 1.092 0.0100 0.980 0.0158 +JJX C29 H292 SINGLE n 1.092 0.0100 0.980 0.0158 +JJX C7 H7 SINGLE n 1.092 0.0100 0.987 0.0150 +JJX C2 H2 SINGLE n 1.085 0.0150 0.946 0.0100 +JJX C1 H1 SINGLE n 1.085 0.0150 0.943 0.0163 +JJX C5 H5 SINGLE n 1.085 0.0150 0.943 0.0163 +JJX C4 H4 SINGLE n 1.085 0.0150 0.946 0.0100 +JJX C22 H221 SINGLE n 1.092 0.0100 0.971 0.0157 +JJX C22 H222 SINGLE n 1.092 0.0100 0.971 0.0157 +JJX C22 H223 SINGLE n 1.092 0.0100 0.971 0.0157 +JJX C18 H18 SINGLE n 1.085 0.0150 0.948 0.0100 +JJX C14 H14 SINGLE n 1.085 0.0150 0.942 0.0127 +JJX C15 H15 SINGLE n 1.085 0.0150 0.943 0.0184 +JJX C16 H16 SINGLE n 1.085 0.0150 0.944 0.0143 loop_ _chem_comp_angle.comp_id @@ -179,134 +254,134 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JJX C34 C33 N31 110.526 1.50 -JJX C34 C33 H331 109.532 1.50 -JJX C34 C33 H332 109.532 1.50 -JJX N31 C33 H331 109.471 1.50 -JJX N31 C33 H332 109.471 1.50 -JJX H331 C33 H332 108.187 1.50 -JJX C33 C34 N35 110.745 1.50 -JJX C33 C34 H341 109.532 1.50 -JJX C33 C34 H342 109.532 1.50 -JJX N35 C34 H341 109.490 1.50 -JJX N35 C34 H342 109.490 1.50 -JJX H341 C34 H342 108.187 1.50 -JJX C34 N35 C38 111.960 2.41 -JJX C34 N35 C36 109.128 1.50 -JJX C38 N35 C36 111.960 2.41 -JJX N35 C38 C40 111.668 2.75 -JJX N35 C38 C39 111.668 2.75 -JJX N35 C38 H38 106.953 1.98 -JJX C40 C38 C39 112.462 1.51 -JJX C40 C38 H38 107.768 1.50 -JJX C39 C38 H38 107.768 1.50 -JJX C38 C40 H401 109.626 1.50 -JJX C38 C40 H402 109.626 1.50 -JJX C38 C40 H403 109.626 1.50 -JJX H401 C40 H402 109.406 1.50 -JJX H401 C40 H403 109.406 1.50 -JJX H402 C40 H403 109.406 1.50 -JJX C38 C39 H391 109.626 1.50 -JJX C38 C39 H392 109.626 1.50 -JJX C38 C39 H393 109.626 1.50 -JJX H391 C39 H392 109.406 1.50 -JJX H391 C39 H393 109.406 1.50 -JJX H392 C39 H393 109.406 1.50 -JJX N35 C36 C37 110.745 1.50 -JJX N35 C36 H361 109.490 1.50 -JJX N35 C36 H362 109.490 1.50 -JJX C37 C36 H361 109.532 1.50 -JJX C37 C36 H362 109.532 1.50 -JJX H361 C36 H362 108.187 1.50 -JJX C36 C37 N31 110.526 1.50 -JJX C36 C37 H371 109.532 1.50 -JJX C36 C37 H372 109.532 1.50 -JJX N31 C37 H371 109.471 1.50 -JJX N31 C37 H372 109.471 1.50 -JJX H371 C37 H372 108.187 1.50 -JJX C33 N31 C37 112.790 1.50 -JJX C33 N31 C30 123.605 3.00 -JJX C37 N31 C30 123.605 3.00 -JJX N31 C30 O32 122.127 1.50 -JJX N31 C30 C29 118.380 1.50 -JJX O32 C30 C29 119.493 1.50 -JJX C30 C29 N12 112.097 1.90 -JJX C30 C29 H291 109.079 1.50 -JJX C30 C29 H292 109.079 1.50 -JJX N12 C29 H291 108.951 1.91 -JJX N12 C29 H292 108.951 1.91 -JJX H291 C29 H292 107.692 1.50 -JJX C29 N12 C11 119.836 1.50 -JJX C29 N12 C7 116.930 1.78 -JJX C11 N12 C7 123.234 2.69 -JJX N12 C11 O21 121.497 1.50 -JJX N12 C11 N10 116.846 2.84 -JJX O21 C11 N10 121.657 1.50 -JJX N12 C7 C3 111.369 1.50 -JJX N12 C7 C8 111.725 2.77 -JJX N12 C7 H7 108.013 1.50 -JJX C3 C7 C8 111.480 1.50 -JJX C3 C7 H7 106.778 1.50 -JJX C8 C7 H7 108.070 1.50 -JJX C7 C3 C2 120.846 1.81 -JJX C7 C3 C4 120.846 1.81 -JJX C2 C3 C4 118.308 1.50 -JJX C3 C2 C1 121.011 1.50 -JJX C3 C2 H2 119.446 1.50 -JJX C1 C2 H2 119.544 1.50 -JJX C2 C1 C6 119.773 1.50 -JJX C2 C1 H1 119.798 1.50 -JJX C6 C1 H1 120.429 1.50 -JJX C1 C6 C19 119.938 1.50 -JJX C1 C6 C5 120.124 1.50 -JJX C19 C6 C5 119.938 1.50 -JJX C6 C19 N20 177.968 1.50 -JJX C6 C5 C4 119.773 1.50 -JJX C6 C5 H5 120.429 1.50 -JJX C4 C5 H5 119.798 1.50 -JJX C3 C4 C5 121.011 1.50 -JJX C3 C4 H4 119.446 1.50 -JJX C5 C4 H4 119.544 1.50 -JJX C7 C8 C27 118.273 1.55 -JJX C7 C8 C9 121.535 3.00 -JJX C27 C8 C9 120.192 2.38 -JJX C8 C27 N28 177.512 1.74 -JJX C8 C9 C22 122.470 2.99 -JJX C8 C9 N10 119.983 1.66 -JJX C22 C9 N10 117.547 1.66 -JJX C9 C22 H221 109.772 1.50 -JJX C9 C22 H222 109.772 1.50 -JJX C9 C22 H223 109.772 1.50 -JJX H221 C22 H222 109.380 1.50 -JJX H221 C22 H223 109.380 1.50 -JJX H222 C22 H223 109.380 1.50 -JJX C11 N10 C9 121.599 1.50 -JJX C11 N10 C13 117.748 2.15 -JJX C9 N10 C13 120.653 1.50 -JJX N10 C13 C18 120.374 1.50 -JJX N10 C13 C14 120.374 1.50 -JJX C18 C13 C14 119.252 2.20 -JJX C13 C18 C17 120.727 1.50 -JJX C13 C18 H18 119.858 1.50 -JJX C17 C18 H18 119.416 1.50 -JJX C13 C14 C15 119.616 1.50 -JJX C13 C14 H14 120.025 1.50 -JJX C15 C14 H14 120.359 1.50 -JJX C14 C15 C16 120.132 1.50 -JJX C14 C15 H15 119.817 1.50 -JJX C16 C15 H15 120.051 1.50 -JJX C15 C16 C17 118.825 1.50 -JJX C15 C16 H16 120.368 1.50 -JJX C17 C16 H16 120.807 1.50 -JJX C18 C17 C16 121.449 1.50 -JJX C18 C17 C23 118.995 1.50 -JJX C16 C17 C23 119.556 1.50 -JJX C17 C23 F25 112.813 1.50 -JJX C17 C23 F26 112.813 1.50 -JJX C17 C23 F24 112.813 1.50 -JJX F25 C23 F26 105.974 1.50 -JJX F25 C23 F24 105.974 1.50 -JJX F26 C23 F24 105.974 1.50 +JJX C34 C33 N31 110.592 1.50 +JJX C34 C33 H331 109.518 1.50 +JJX C34 C33 H332 109.518 1.50 +JJX N31 C33 H331 109.469 1.50 +JJX N31 C33 H332 109.469 1.50 +JJX H331 C33 H332 108.210 1.50 +JJX C33 C34 N35 110.773 1.50 +JJX C33 C34 H341 109.518 1.50 +JJX C33 C34 H342 109.518 1.50 +JJX N35 C34 H341 109.544 1.50 +JJX N35 C34 H342 109.544 1.50 +JJX H341 C34 H342 108.210 1.50 +JJX C34 N35 C38 113.125 3.00 +JJX C34 N35 C36 109.264 1.69 +JJX C38 N35 C36 113.125 3.00 +JJX N35 C38 C40 112.967 3.00 +JJX N35 C38 C39 112.967 3.00 +JJX N35 C38 H38 106.949 1.74 +JJX C40 C38 C39 113.519 3.00 +JJX C40 C38 H38 106.659 3.00 +JJX C39 C38 H38 106.659 3.00 +JJX C38 C40 H401 109.559 1.50 +JJX C38 C40 H402 109.559 1.50 +JJX C38 C40 H403 109.559 1.50 +JJX H401 C40 H402 109.419 1.50 +JJX H401 C40 H403 109.419 1.50 +JJX H402 C40 H403 109.419 1.50 +JJX C38 C39 H391 109.559 1.50 +JJX C38 C39 H392 109.559 1.50 +JJX C38 C39 H393 109.559 1.50 +JJX H391 C39 H392 109.419 1.50 +JJX H391 C39 H393 109.419 1.50 +JJX H392 C39 H393 109.419 1.50 +JJX N35 C36 C37 110.773 1.50 +JJX N35 C36 H361 109.544 1.50 +JJX N35 C36 H362 109.544 1.50 +JJX C37 C36 H361 109.518 1.50 +JJX C37 C36 H362 109.518 1.50 +JJX H361 C36 H362 108.210 1.50 +JJX C36 C37 N31 110.592 1.50 +JJX C36 C37 H371 109.518 1.50 +JJX C36 C37 H372 109.518 1.50 +JJX N31 C37 H371 109.469 1.50 +JJX N31 C37 H372 109.469 1.50 +JJX H371 C37 H372 108.210 1.50 +JJX C33 N31 C37 112.969 1.50 +JJX C33 N31 C30 123.515 3.00 +JJX C37 N31 C30 123.515 3.00 +JJX N31 C30 O32 122.168 1.57 +JJX N31 C30 C29 118.515 1.50 +JJX O32 C30 C29 119.317 1.50 +JJX C30 C29 N12 111.967 3.00 +JJX C30 C29 H291 108.936 1.50 +JJX C30 C29 H292 108.936 1.50 +JJX N12 C29 H291 108.979 3.00 +JJX N12 C29 H292 108.979 3.00 +JJX H291 C29 H292 107.534 1.50 +JJX C29 N12 C11 120.587 3.00 +JJX C29 N12 C7 117.885 1.50 +JJX C11 N12 C7 121.528 3.00 +JJX N12 C11 O21 122.485 2.21 +JJX N12 C11 N10 115.550 1.50 +JJX O21 C11 N10 121.965 1.50 +JJX N12 C7 C3 111.114 1.50 +JJX N12 C7 C8 111.395 3.00 +JJX N12 C7 H7 107.838 1.50 +JJX C3 C7 C8 111.816 2.95 +JJX C3 C7 H7 106.840 1.50 +JJX C8 C7 H7 107.889 2.44 +JJX C7 C3 C2 120.842 3.00 +JJX C7 C3 C4 120.842 3.00 +JJX C2 C3 C4 118.317 1.50 +JJX C3 C2 C1 121.012 1.50 +JJX C3 C2 H2 119.447 1.50 +JJX C1 C2 H2 119.541 1.50 +JJX C2 C1 C6 119.802 1.50 +JJX C2 C1 H1 119.815 1.50 +JJX C6 C1 H1 120.383 1.50 +JJX C1 C6 C19 119.972 1.50 +JJX C1 C6 C5 120.056 1.50 +JJX C19 C6 C5 119.972 1.50 +JJX C6 C19 N20 180.000 3.00 +JJX C6 C5 C4 119.802 1.50 +JJX C6 C5 H5 120.383 1.50 +JJX C4 C5 H5 119.815 1.50 +JJX C3 C4 C5 121.012 1.50 +JJX C3 C4 H4 119.447 1.50 +JJX C5 C4 H4 119.541 1.50 +JJX C7 C8 C27 117.236 2.13 +JJX C7 C8 C9 123.102 1.50 +JJX C27 C8 C9 119.663 1.50 +JJX C8 C27 N28 180.000 3.00 +JJX C8 C9 C22 122.902 3.00 +JJX C8 C9 N10 120.102 3.00 +JJX C22 C9 N10 116.996 2.32 +JJX C9 C22 H221 109.591 1.50 +JJX C9 C22 H222 109.591 1.50 +JJX C9 C22 H223 109.591 1.50 +JJX H221 C22 H222 109.328 2.26 +JJX H221 C22 H223 109.328 2.26 +JJX H222 C22 H223 109.328 2.26 +JJX C11 N10 C9 123.348 1.50 +JJX C11 N10 C13 116.418 3.00 +JJX C9 N10 C13 120.233 1.50 +JJX N10 C13 C18 120.379 1.50 +JJX N10 C13 C14 120.142 1.50 +JJX C18 C13 C14 119.480 3.00 +JJX C13 C18 C17 120.670 1.50 +JJX C13 C18 H18 119.920 1.50 +JJX C17 C18 H18 119.410 1.50 +JJX C13 C14 C15 119.588 1.50 +JJX C13 C14 H14 120.085 1.50 +JJX C15 C14 H14 120.327 1.50 +JJX C14 C15 C16 120.037 1.50 +JJX C14 C15 H15 119.874 1.50 +JJX C16 C15 H15 120.089 1.50 +JJX C15 C16 C17 118.833 1.50 +JJX C15 C16 H16 120.361 1.50 +JJX C17 C16 H16 120.805 1.50 +JJX C18 C17 C16 121.392 1.50 +JJX C18 C17 C23 119.037 1.50 +JJX C16 C17 C23 119.571 1.50 +JJX C17 C23 F25 112.985 1.80 +JJX C17 C23 F26 112.985 1.80 +JJX C17 C23 F24 112.985 1.80 +JJX F25 C23 F26 105.767 3.00 +JJX F25 C23 F24 105.767 3.00 +JJX F26 C23 F24 105.767 3.00 loop_ _chem_comp_tor.comp_id @@ -318,42 +393,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JJX sp3_sp3_1 N31 C33 C34 N35 60.000 10.0 3 -JJX sp2_sp3_16 C30 N31 C33 C34 180.000 10.0 6 -JJX sp2_sp3_26 C11 N12 C29 C30 -90.000 10.0 6 -JJX sp2_sp2_4 O21 C11 N12 C29 0.000 5.0 2 -JJX sp2_sp3_35 C29 N12 C7 C3 -60.000 10.0 6 -JJX sp2_sp2_7 O21 C11 N10 C9 180.000 5.0 2 -JJX sp2_sp3_37 C2 C3 C7 N12 150.000 10.0 6 -JJX sp2_sp3_4 C27 C8 C7 N12 180.000 10.0 6 -JJX const_22 C1 C2 C3 C7 180.000 10.0 2 -JJX const_43 C7 C3 C4 C5 180.000 10.0 2 -JJX const_25 C6 C1 C2 C3 0.000 10.0 2 -JJX const_30 C2 C1 C6 C19 180.000 10.0 2 -JJX other_tor_1 N20 C19 C6 C1 90.000 10.0 1 -JJX const_34 C4 C5 C6 C19 180.000 10.0 2 -JJX sp3_sp3_11 C33 C34 N35 C38 60.000 10.0 3 -JJX const_37 C3 C4 C5 C6 0.000 10.0 2 -JJX other_tor_3 N28 C27 C8 C7 90.000 10.0 1 -JJX sp2_sp2_16 C27 C8 C9 C22 0.000 5.0 2 -JJX sp2_sp3_43 C8 C9 C22 H221 150.000 10.0 6 -JJX sp2_sp2_11 C22 C9 N10 C11 180.000 5.0 2 -JJX sp2_sp2_21 C18 C13 N10 C11 180.000 5.0 2 -JJX sp3_sp3_34 C40 C38 N35 C34 180.000 10.0 3 -JJX sp3_sp3_17 C37 C36 N35 C38 180.000 10.0 3 -JJX const_sp2_sp2_3 N10 C13 C18 C17 180.000 5.0 2 -JJX const_47 N10 C13 C14 C15 180.000 10.0 2 -JJX const_sp2_sp2_7 C23 C17 C18 C13 180.000 5.0 2 -JJX const_17 C13 C14 C15 C16 0.000 10.0 2 -JJX const_13 C14 C15 C16 C17 0.000 10.0 2 -JJX const_10 C15 C16 C17 C23 180.000 10.0 2 -JJX sp2_sp3_49 C18 C17 C23 F25 150.000 10.0 6 -JJX sp3_sp3_40 C39 C38 C40 H401 60.000 10.0 3 -JJX sp3_sp3_46 C40 C38 C39 H391 180.000 10.0 3 -JJX sp3_sp3_22 N35 C36 C37 N31 -60.000 10.0 3 -JJX sp2_sp3_10 C30 N31 C37 C36 180.000 10.0 6 -JJX sp2_sp2_19 O32 C30 N31 C33 0.000 5.0 2 -JJX sp2_sp3_23 O32 C30 C29 N12 -60.000 10.0 6 +JJX sp3_sp3_1 N31 C33 C34 N35 60.000 10.0 3 +JJX sp2_sp3_1 C30 N31 C33 C34 180.000 20.0 6 +JJX sp2_sp3_2 C11 N12 C29 C30 -90.000 20.0 6 +JJX sp2_sp2_1 O21 C11 N12 C29 0.000 5.0 1 +JJX sp2_sp3_3 C29 N12 C7 C3 -60.000 20.0 6 +JJX sp2_sp2_2 O21 C11 N10 C9 180.000 5.0 1 +JJX sp2_sp3_4 C2 C3 C7 N12 150.000 20.0 6 +JJX sp2_sp3_5 C27 C8 C7 N12 180.000 20.0 6 +JJX const_0 C1 C2 C3 C7 180.000 0.0 1 +JJX const_1 C7 C3 C4 C5 180.000 0.0 1 +JJX const_2 C6 C1 C2 C3 0.000 0.0 1 +JJX const_3 C2 C1 C6 C19 180.000 0.0 1 +JJX const_4 C4 C5 C6 C19 180.000 0.0 1 +JJX sp3_sp3_2 C33 C34 N35 C38 60.000 10.0 3 +JJX const_5 C3 C4 C5 C6 0.000 0.0 1 +JJX sp2_sp2_3 C27 C8 C9 C22 0.000 5.0 1 +JJX sp2_sp3_6 C8 C9 C22 H221 150.000 20.0 6 +JJX sp2_sp2_4 C22 C9 N10 C11 180.000 5.0 1 +JJX sp2_sp2_5 C18 C13 N10 C11 180.000 5.0 2 +JJX sp3_sp3_3 C40 C38 N35 C34 180.000 10.0 3 +JJX sp3_sp3_4 C37 C36 N35 C38 180.000 10.0 3 +JJX const_6 N10 C13 C18 C17 180.000 0.0 1 +JJX const_7 N10 C13 C14 C15 180.000 0.0 1 +JJX const_8 C23 C17 C18 C13 180.000 0.0 1 +JJX const_9 C13 C14 C15 C16 0.000 0.0 1 +JJX const_10 C14 C15 C16 C17 0.000 0.0 1 +JJX const_11 C15 C16 C17 C23 180.000 0.0 1 +JJX sp2_sp3_7 C18 C17 C23 F25 150.000 20.0 6 +JJX sp3_sp3_5 C39 C38 C40 H401 60.000 10.0 3 +JJX sp3_sp3_6 C40 C38 C39 H391 180.000 10.0 3 +JJX sp3_sp3_7 N35 C36 C37 N31 -60.000 10.0 3 +JJX sp2_sp3_8 C30 N31 C37 C36 180.000 20.0 6 +JJX sp2_sp2_6 O32 C30 N31 C33 0.000 5.0 2 +JJX sp2_sp3_9 O32 C30 C29 N12 -60.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -363,9 +436,9 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -JJX chir_1 N35 C38 C34 C36 both -JJX chir_2 C38 N35 C40 C39 both -JJX chir_3 C7 N12 C8 C3 negative +JJX chir_1 C7 N12 C8 C3 negative +JJX chir_2 N35 C38 C34 C36 both +JJX chir_3 C38 N35 C40 C39 both JJX chir_4 C23 F25 F26 F24 both loop_ @@ -373,18 +446,18 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JJX plan-1 C1 0.020 +JJX plan-1 C1 0.020 JJX plan-1 C19 0.020 -JJX plan-1 C2 0.020 -JJX plan-1 C3 0.020 -JJX plan-1 C4 0.020 -JJX plan-1 C5 0.020 -JJX plan-1 C6 0.020 -JJX plan-1 C7 0.020 -JJX plan-1 H1 0.020 -JJX plan-1 H2 0.020 -JJX plan-1 H4 0.020 -JJX plan-1 H5 0.020 +JJX plan-1 C2 0.020 +JJX plan-1 C3 0.020 +JJX plan-1 C4 0.020 +JJX plan-1 C5 0.020 +JJX plan-1 C6 0.020 +JJX plan-1 C7 0.020 +JJX plan-1 H1 0.020 +JJX plan-1 H2 0.020 +JJX plan-1 H4 0.020 +JJX plan-1 H5 0.020 JJX plan-2 C13 0.020 JJX plan-2 C14 0.020 JJX plan-2 C15 0.020 @@ -407,44 +480,74 @@ JJX plan-4 N31 0.020 JJX plan-4 O32 0.020 JJX plan-5 C11 0.020 JJX plan-5 C29 0.020 -JJX plan-5 C7 0.020 +JJX plan-5 C7 0.020 JJX plan-5 N12 0.020 JJX plan-6 C11 0.020 JJX plan-6 N10 0.020 JJX plan-6 N12 0.020 JJX plan-6 O21 0.020 JJX plan-7 C27 0.020 -JJX plan-7 C7 0.020 -JJX plan-7 C8 0.020 -JJX plan-7 C9 0.020 +JJX plan-7 C7 0.020 +JJX plan-7 C8 0.020 +JJX plan-7 C9 0.020 JJX plan-8 C22 0.020 -JJX plan-8 C8 0.020 -JJX plan-8 C9 0.020 +JJX plan-8 C8 0.020 +JJX plan-8 C9 0.020 JJX plan-8 N10 0.020 JJX plan-9 C11 0.020 JJX plan-9 C13 0.020 -JJX plan-9 C9 0.020 +JJX plan-9 C9 0.020 JJX plan-9 N10 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JJX ring-1 C33 NO +JJX ring-1 C34 NO +JJX ring-1 N35 NO +JJX ring-1 C36 NO +JJX ring-1 C37 NO +JJX ring-1 N31 NO +JJX ring-2 N12 NO +JJX ring-2 C11 NO +JJX ring-2 C7 NO +JJX ring-2 C8 NO +JJX ring-2 C9 NO +JJX ring-2 N10 NO +JJX ring-3 C3 YES +JJX ring-3 C2 YES +JJX ring-3 C1 YES +JJX ring-3 C6 YES +JJX ring-3 C5 YES +JJX ring-3 C4 YES +JJX ring-4 C13 YES +JJX ring-4 C18 YES +JJX ring-4 C14 YES +JJX ring-4 C15 YES +JJX ring-4 C16 YES +JJX ring-4 C17 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JJX InChI InChI 1.03 InChI=1S/C29H29F3N6O2/c1-19(2)35-11-13-36(14-12-35)26(39)18-37-27(22-9-7-21(16-33)8-10-22)25(17-34)20(3)38(28(37)40)24-6-4-5-23(15-24)29(30,31)32/h4-10,15,19,27H,11-14,18H2,1-3H3/t27-/m1/s1 -JJX InChIKey InChI 1.03 MJSBQGLWAKMDDF-HHHXNRCGSA-N -JJX SMILES_CANONICAL CACTVS 3.385 CC(C)N1CCN(CC1)C(=O)CN2[C@H](c3ccc(cc3)C#N)C(=C(C)N(C2=O)c4cccc(c4)C(F)(F)F)C#N -JJX SMILES CACTVS 3.385 CC(C)N1CCN(CC1)C(=O)CN2[CH](c3ccc(cc3)C#N)C(=C(C)N(C2=O)c4cccc(c4)C(F)(F)F)C#N -JJX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CC1=C([C@H](N(C(=O)N1c2cccc(c2)C(F)(F)F)CC(=O)N3CCN(CC3)C(C)C)c4ccc(cc4)C#N)C#N -JJX SMILES "OpenEye OEToolkits" 1.7.6 CC1=C(C(N(C(=O)N1c2cccc(c2)C(F)(F)F)CC(=O)N3CCN(CC3)C(C)C)c4ccc(cc4)C#N)C#N +JJX InChI InChI 1.03 "InChI=1S/C29H29F3N6O2/c1-19(2)35-11-13-36(14-12-35)26(39)18-37-27(22-9-7-21(16-33)8-10-22)25(17-34)20(3)38(28(37)40)24-6-4-5-23(15-24)29(30,31)32/h4-10,15,19,27H,11-14,18H2,1-3H3/t27-/m1/s1" +JJX InChIKey InChI 1.03 MJSBQGLWAKMDDF-HHHXNRCGSA-N +JJX SMILES_CANONICAL CACTVS 3.385 "CC(C)N1CCN(CC1)C(=O)CN2[C@H](c3ccc(cc3)C#N)C(=C(C)N(C2=O)c4cccc(c4)C(F)(F)F)C#N" +JJX SMILES CACTVS 3.385 "CC(C)N1CCN(CC1)C(=O)CN2[CH](c3ccc(cc3)C#N)C(=C(C)N(C2=O)c4cccc(c4)C(F)(F)F)C#N" +JJX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=C([C@H](N(C(=O)N1c2cccc(c2)C(F)(F)F)CC(=O)N3CCN(CC3)C(C)C)c4ccc(cc4)C#N)C#N" +JJX SMILES "OpenEye OEToolkits" 1.7.6 "CC1=C(C(N(C(=O)N1c2cccc(c2)C(F)(F)F)CC(=O)N3CCN(CC3)C(C)C)c4ccc(cc4)C#N)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JJX acedrg 243 "dictionary generator" -JJX acedrg_database 11 "data source" -JJX rdkit 2017.03.2 "Chemoinformatics tool" -JJX refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JJX acedrg 326 "dictionary generator" +JJX acedrg_database 12 "data source" +JJX rdkit 2023.03.3 "Chemoinformatics tool" +JJX servalcat 0.4.120 'optimization tool' diff --git a/j/JK3.cif b/j/JK3.cif index 9e9c4a7c5..20ba197e6 100644 --- a/j/JK3.cif +++ b/j/JK3.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,115 +7,164 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JK3 JK3 5-bromo-N-(3-chloro-2-(4-(prop-2-ynyl)piperazin-1-yl)phenyl)furan-2-carboxamide NON-POLYMER 42 25 . -# +JK3 JK3 "5-bromo-N-(3-chloro-2-(4-(prop-2-ynyl)piperazin-1-yl)phenyl)furan-2-carboxamide" NON-POLYMER 42 25 . + data_comp_JK3 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JK3 CL15 CL CL 0 -10.976 -31.095 15.230 -JK3 C01 C CR15 0 -10.595 -37.063 8.948 -JK3 C02 C CR15 0 -11.625 -37.229 8.011 -JK3 C03 C CR5 0 -12.527 -36.266 8.250 -JK3 O05 O O2 0 -12.120 -35.494 9.297 -JK3 C06 C CR5 0 -10.918 -36.004 9.715 -JK3 C07 C C 0 -10.231 -35.363 10.849 -JK3 O08 O O 0 -9.524 -36.036 11.593 -JK3 N09 N NH1 0 -10.445 -34.026 10.984 -JK3 C10 C CR6 0 -9.869 -33.161 11.938 -JK3 C11 C CR16 0 -8.506 -32.836 11.830 -JK3 C12 C CR16 0 -7.929 -31.995 12.752 -JK3 C13 C CR16 0 -8.698 -31.446 13.819 -JK3 C14 C CR6 0 -10.055 -31.771 13.925 -JK3 C16 C CR6 0 -10.658 -32.628 12.991 -JK3 N17 N NR6 0 -12.006 -32.965 13.076 -JK3 C18 C CH2 0 -12.482 -34.263 13.576 -JK3 C19 C CH2 0 -13.557 -34.082 14.625 -JK3 C20 C CH2 0 -13.091 -32.070 12.651 -JK3 C21 C CH2 0 -14.154 -31.950 13.721 -JK3 N22 N NT 0 -14.668 -33.271 14.108 -JK3 C23 C CH2 0 -15.780 -33.179 15.050 -JK3 C24 C CSP 0 -17.054 -32.849 14.403 -JK3 C25 C CSP 0 -18.062 -32.563 13.868 -JK3 BR04 BR BR 0 -14.140 -35.817 7.461 -JK3 H01 H H 0 -9.825 -37.593 9.023 -JK3 H02 H H 0 -11.670 -37.895 7.341 -JK3 HN09 H H 0 -11.004 -33.655 10.420 -JK3 H11 H H 0 -7.989 -33.195 11.127 -JK3 H12 H H 0 -7.020 -31.780 12.678 -JK3 H13 H H 0 -8.307 -30.872 14.450 -JK3 H18 H H 0 -12.842 -34.786 12.830 -JK3 H18A H H 0 -11.732 -34.761 13.962 -JK3 H19 H H 0 -13.173 -33.646 15.412 -JK3 H19A H H 0 -13.890 -34.961 14.897 -JK3 H20 H H 0 -13.496 -32.418 11.829 -JK3 H20A H H 0 -12.726 -31.181 12.456 -JK3 H21 H H 0 -14.887 -31.397 13.385 -JK3 H21A H H 0 -13.776 -31.506 14.506 -JK3 H23 H H 0 -15.580 -32.494 15.729 -JK3 H23A H H 0 -15.884 -34.034 15.527 -JK3 H25 H H 0 -18.877 -32.325 13.441 +JK3 CL15 CL15 CL CL 0 -10.928 -30.809 15.000 +JK3 C01 C01 C CR15 0 -10.670 -37.069 8.729 +JK3 C02 C02 C CR15 0 -11.828 -37.192 7.948 +JK3 C03 C03 C CR5 0 -12.621 -36.147 8.301 +JK3 O05 O05 O O 0 -12.021 -35.389 9.253 +JK3 C06 C06 C CR5 0 -10.811 -35.979 9.508 +JK3 C07 C07 C C 0 -9.922 -35.366 10.512 +JK3 O08 O08 O O 0 -8.820 -35.869 10.717 +JK3 N09 N09 N NH1 0 -10.403 -34.259 11.146 +JK3 C10 C10 C CR6 0 -9.817 -33.353 12.072 +JK3 C11 C11 C CR16 0 -8.455 -33.025 11.960 +JK3 C12 C12 C CR16 0 -7.897 -32.092 12.808 +JK3 C13 C13 C CR16 0 -8.672 -31.428 13.723 +JK3 C14 C14 C CR6 0 -10.033 -31.692 13.808 +JK3 C16 C16 C CR6 0 -10.672 -32.585 12.930 +JK3 N17 N17 N NH0 0 -12.075 -32.872 13.131 +JK3 C18 C18 C CH2 0 -12.579 -34.224 13.430 +JK3 C19 C19 C CH2 0 -13.660 -34.180 14.493 +JK3 C20 C20 C CH2 0 -13.124 -31.881 12.832 +JK3 C21 C21 C CH2 0 -14.200 -31.885 13.902 +JK3 N22 N22 N N30 0 -14.739 -33.243 14.121 +JK3 C23 C23 C CH2 0 -15.885 -33.269 15.043 +JK3 C24 C24 C CSP 0 -17.176 -33.157 14.345 +JK3 C25 C25 C CSP 0 -18.208 -33.079 13.785 +JK3 BR04 BR04 BR BR 0 -14.301 -35.589 7.746 +JK3 H01 H01 H H 0 -9.919 -37.657 8.711 +JK3 H02 H02 H H 0 -12.016 -37.848 7.320 +JK3 HN09 HN09 H H 0 -11.199 -34.027 10.879 +JK3 H11 H11 H H 0 -7.909 -33.475 11.336 +JK3 H12 H12 H H 0 -6.976 -31.909 12.757 +JK3 H13 H13 H H 0 -8.293 -30.792 14.300 +JK3 H18 H18 H H 0 -11.840 -34.786 13.742 +JK3 H18A H18A H H 0 -12.942 -34.628 12.613 +JK3 H19 H19 H H 0 -13.261 -33.910 15.352 +JK3 H19A H19A H H 0 -14.029 -35.085 14.602 +JK3 H20 H20 H H 0 -13.530 -32.086 11.963 +JK3 H20A H20A H H 0 -12.726 -30.987 12.774 +JK3 H21 H21 H H 0 -14.927 -31.284 13.623 +JK3 H21A H21A H H 0 -13.824 -31.535 14.742 +JK3 H23 H23 H H 0 -15.807 -32.539 15.696 +JK3 H23A H23A H H 0 -15.882 -34.102 15.564 +JK3 H25 H25 H H 0 -19.044 -33.018 13.332 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JK3 CL15 Cl(C[6a]C[6a]2) +JK3 C01 C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|Br<1>} +JK3 C02 C[5a](C[5a]O[5a]Br)(C[5a]C[5a]H)(H){1|C<3>} +JK3 C03 C[5a](C[5a]C[5a]H)(O[5a]C[5a])(Br){1|C<3>,1|H<1>} +JK3 O05 O[5a](C[5a]C[5a]Br)(C[5a]C[5a]C){2|H<1>} +JK3 C06 C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){1|Br<1>,1|H<1>} +JK3 C07 C(C[5a]C[5a]O[5a])(NC[6a]H)(O) +JK3 O08 O(CC[5a]N) +JK3 N09 N(C[6a]C[6a]2)(CC[5a]O)(H) +JK3 C10 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(NCH){1|Cl<1>,1|C<3>,1|H<1>,2|C<4>} +JK3 C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +JK3 C12 C[6a](C[6a]C[6a]H)2(H){1|Cl<1>,1|C<3>,1|N<3>} +JK3 C13 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +JK3 C14 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(Cl){1|C<3>,1|H<1>,1|N<3>,2|C<4>} +JK3 C16 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]N)(N[6]C[6]2){1|C<3>,2|C<4>,6|H<1>} +JK3 N17 N[6](C[6a]C[6a]2)(C[6]C[6]HH)2{1|Cl<1>,2|C<3>,2|N<3>,4|H<1>} +JK3 C18 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>} +JK3 C19 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +JK3 C20 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>} +JK3 C21 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +JK3 N22 N[6](C[6]C[6]HH)2(CCHH){1|N<3>,4|H<1>} +JK3 C23 C(N[6]C[6]2)(CC)(H)2 +JK3 C24 C(CN[6]HH)(CH) +JK3 C25 C(CC)(H) +JK3 BR04 Br(C[5a]C[5a]O[5a]) +JK3 H01 H(C[5a]C[5a]2) +JK3 H02 H(C[5a]C[5a]2) +JK3 HN09 H(NC[6a]C) +JK3 H11 H(C[6a]C[6a]2) +JK3 H12 H(C[6a]C[6a]2) +JK3 H13 H(C[6a]C[6a]2) +JK3 H18 H(C[6]C[6]N[6]H) +JK3 H18A H(C[6]C[6]N[6]H) +JK3 H19 H(C[6]C[6]N[6]H) +JK3 H19A H(C[6]C[6]N[6]H) +JK3 H20 H(C[6]C[6]N[6]H) +JK3 H20A H(C[6]C[6]N[6]H) +JK3 H21 H(C[6]C[6]N[6]H) +JK3 H21A H(C[6]C[6]N[6]H) +JK3 H23 H(CN[6]CH) +JK3 H23A H(CN[6]CH) +JK3 H25 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JK3 C01 C06 DOUBLE y 1.345 0.0126 1.345 0.0126 -JK3 C01 C02 SINGLE y 1.400 0.0176 1.400 0.0176 -JK3 C02 C03 DOUBLE y 1.343 0.0200 1.343 0.0200 -JK3 C03 BR04 SINGLE n 1.852 0.0100 1.852 0.0100 -JK3 C03 O05 SINGLE y 1.365 0.0115 1.365 0.0115 -JK3 O05 C06 SINGLE y 1.371 0.0108 1.371 0.0108 -JK3 C06 C07 SINGLE n 1.471 0.0100 1.471 0.0100 -JK3 C07 N09 SINGLE n 1.357 0.0100 1.357 0.0100 -JK3 C07 O08 DOUBLE n 1.227 0.0100 1.227 0.0100 -JK3 N09 C10 SINGLE n 1.410 0.0100 1.410 0.0100 -JK3 C10 C16 SINGLE y 1.409 0.0150 1.409 0.0150 -JK3 C10 C11 DOUBLE y 1.398 0.0146 1.398 0.0146 -JK3 C11 C12 SINGLE y 1.362 0.0200 1.362 0.0200 -JK3 C12 C13 DOUBLE y 1.411 0.0200 1.411 0.0200 -JK3 C13 C14 SINGLE y 1.392 0.0147 1.392 0.0147 -JK3 CL15 C14 SINGLE n 1.734 0.0100 1.734 0.0100 -JK3 C14 C16 DOUBLE y 1.396 0.0142 1.396 0.0142 -JK3 C16 N17 SINGLE n 1.384 0.0200 1.384 0.0200 -JK3 N17 C18 SINGLE n 1.467 0.0100 1.467 0.0100 -JK3 C18 C19 SINGLE n 1.511 0.0100 1.511 0.0100 -JK3 N17 C20 SINGLE n 1.467 0.0100 1.467 0.0100 -JK3 C20 C21 SINGLE n 1.511 0.0100 1.511 0.0100 -JK3 C21 N22 SINGLE n 1.466 0.0100 1.466 0.0100 -JK3 C19 N22 SINGLE n 1.466 0.0100 1.466 0.0100 -JK3 N22 C23 SINGLE n 1.456 0.0100 1.456 0.0100 -JK3 C23 C24 SINGLE n 1.466 0.0100 1.466 0.0100 -JK3 C24 C25 TRIPLE n 1.177 0.0110 1.177 0.0110 -JK3 C01 H01 SINGLE n 1.082 0.0130 0.937 0.0166 -JK3 C02 H02 SINGLE n 1.082 0.0130 0.946 0.0100 -JK3 N09 HN09 SINGLE n 1.016 0.0100 0.874 0.0200 -JK3 C11 H11 SINGLE n 1.082 0.0130 0.944 0.0200 -JK3 C12 H12 SINGLE n 1.082 0.0130 0.937 0.0130 -JK3 C13 H13 SINGLE n 1.082 0.0130 0.939 0.0138 -JK3 C18 H18 SINGLE n 1.089 0.0100 0.980 0.0187 -JK3 C18 H18A SINGLE n 1.089 0.0100 0.980 0.0187 -JK3 C19 H19 SINGLE n 1.089 0.0100 0.978 0.0109 -JK3 C19 H19A SINGLE n 1.089 0.0100 0.978 0.0109 -JK3 C20 H20 SINGLE n 1.089 0.0100 0.980 0.0187 -JK3 C20 H20A SINGLE n 1.089 0.0100 0.980 0.0187 -JK3 C21 H21 SINGLE n 1.089 0.0100 0.978 0.0109 -JK3 C21 H21A SINGLE n 1.089 0.0100 0.978 0.0109 -JK3 C23 H23 SINGLE n 1.089 0.0100 0.984 0.0200 -JK3 C23 H23A SINGLE n 1.089 0.0100 0.984 0.0200 -JK3 C25 H25 SINGLE n 1.048 0.0100 0.950 0.0200 +JK3 C01 C06 DOUBLE y 1.343 0.0100 1.343 0.0100 +JK3 C01 C02 SINGLE y 1.400 0.0148 1.400 0.0148 +JK3 C02 C03 DOUBLE y 1.371 0.0200 1.371 0.0200 +JK3 C03 BR04 SINGLE n 1.855 0.0100 1.855 0.0100 +JK3 C03 O05 SINGLE y 1.360 0.0100 1.360 0.0100 +JK3 O05 C06 SINGLE y 1.368 0.0100 1.368 0.0100 +JK3 C06 C07 SINGLE n 1.471 0.0100 1.471 0.0100 +JK3 C07 N09 SINGLE n 1.357 0.0100 1.357 0.0100 +JK3 C07 O08 DOUBLE n 1.228 0.0100 1.228 0.0100 +JK3 N09 C10 SINGLE n 1.412 0.0115 1.412 0.0115 +JK3 C10 C16 SINGLE y 1.408 0.0165 1.408 0.0165 +JK3 C10 C11 DOUBLE y 1.402 0.0129 1.402 0.0129 +JK3 C11 C12 SINGLE y 1.383 0.0107 1.383 0.0107 +JK3 C12 C13 DOUBLE y 1.376 0.0133 1.376 0.0133 +JK3 C13 C14 SINGLE y 1.388 0.0129 1.388 0.0129 +JK3 CL15 C14 SINGLE n 1.732 0.0100 1.732 0.0100 +JK3 C14 C16 DOUBLE y 1.393 0.0117 1.393 0.0117 +JK3 C16 N17 SINGLE n 1.405 0.0200 1.405 0.0200 +JK3 N17 C18 SINGLE n 1.464 0.0104 1.464 0.0104 +JK3 C18 C19 SINGLE n 1.512 0.0112 1.512 0.0112 +JK3 N17 C20 SINGLE n 1.464 0.0104 1.464 0.0104 +JK3 C20 C21 SINGLE n 1.512 0.0112 1.512 0.0112 +JK3 C21 N22 SINGLE n 1.462 0.0100 1.462 0.0100 +JK3 C19 N22 SINGLE n 1.462 0.0100 1.462 0.0100 +JK3 N22 C23 SINGLE n 1.457 0.0100 1.457 0.0100 +JK3 C23 C24 SINGLE n 1.471 0.0141 1.471 0.0141 +JK3 C24 C25 TRIPLE n 1.177 0.0139 1.177 0.0139 +JK3 C01 H01 SINGLE n 1.085 0.0150 0.953 0.0100 +JK3 C02 H02 SINGLE n 1.085 0.0150 0.927 0.0200 +JK3 N09 HN09 SINGLE n 1.013 0.0120 0.871 0.0200 +JK3 C11 H11 SINGLE n 1.085 0.0150 0.945 0.0200 +JK3 C12 H12 SINGLE n 1.085 0.0150 0.940 0.0187 +JK3 C13 H13 SINGLE n 1.085 0.0150 0.939 0.0138 +JK3 C18 H18 SINGLE n 1.092 0.0100 0.980 0.0165 +JK3 C18 H18A SINGLE n 1.092 0.0100 0.980 0.0165 +JK3 C19 H19 SINGLE n 1.092 0.0100 0.983 0.0115 +JK3 C19 H19A SINGLE n 1.092 0.0100 0.983 0.0115 +JK3 C20 H20 SINGLE n 1.092 0.0100 0.980 0.0165 +JK3 C20 H20A SINGLE n 1.092 0.0100 0.980 0.0165 +JK3 C21 H21 SINGLE n 1.092 0.0100 0.983 0.0115 +JK3 C21 H21A SINGLE n 1.092 0.0100 0.983 0.0115 +JK3 C23 H23 SINGLE n 1.092 0.0100 0.981 0.0158 +JK3 C23 H23A SINGLE n 1.092 0.0100 0.981 0.0158 +JK3 C25 H25 SINGLE n 1.044 0.0220 0.953 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -124,81 +172,82 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JK3 C06 C01 C02 106.794 1.50 -JK3 C06 C01 H01 126.842 1.50 -JK3 C02 C01 H01 126.372 1.50 -JK3 C01 C02 C03 106.792 1.50 -JK3 C01 C02 H02 126.302 1.50 -JK3 C03 C02 H02 126.907 1.50 -JK3 C02 C03 BR04 133.003 1.50 -JK3 C02 C03 O05 110.437 1.50 -JK3 BR04 C03 O05 116.559 1.50 -JK3 C03 O05 C06 106.870 1.50 -JK3 C01 C06 O05 109.099 1.50 -JK3 C01 C06 C07 132.239 1.50 -JK3 O05 C06 C07 118.661 1.80 -JK3 C06 C07 N09 114.755 1.58 -JK3 C06 C07 O08 120.303 1.50 -JK3 N09 C07 O08 124.942 1.50 -JK3 C07 N09 C10 127.121 2.35 -JK3 C07 N09 HN09 116.501 1.81 -JK3 C10 N09 HN09 116.378 2.05 -JK3 N09 C10 C16 119.411 2.04 -JK3 N09 C10 C11 119.863 3.00 -JK3 C16 C10 C11 120.726 1.50 -JK3 C10 C11 C12 119.686 1.50 -JK3 C10 C11 H11 120.159 1.50 -JK3 C12 C11 H11 120.155 1.50 -JK3 C11 C12 C13 120.537 1.50 -JK3 C11 C12 H12 119.716 1.50 -JK3 C13 C12 H12 119.756 1.50 -JK3 C12 C13 C14 119.163 1.50 -JK3 C12 C13 H13 121.019 1.50 -JK3 C14 C13 H13 119.819 2.36 -JK3 C13 C14 CL15 119.078 1.50 -JK3 C13 C14 C16 120.499 1.50 -JK3 CL15 C14 C16 120.423 1.50 -JK3 C10 C16 C14 119.382 1.80 -JK3 C10 C16 N17 119.352 1.50 -JK3 C14 C16 N17 121.266 1.87 -JK3 C16 N17 C18 123.506 1.63 -JK3 C16 N17 C20 123.506 1.63 -JK3 C18 N17 C20 112.989 2.47 -JK3 N17 C18 C19 110.858 1.50 -JK3 N17 C18 H18 109.542 1.50 -JK3 N17 C18 H18A 109.542 1.50 -JK3 C19 C18 H18 109.514 1.50 -JK3 C19 C18 H18A 109.514 1.50 -JK3 H18 C18 H18A 108.196 1.50 -JK3 C18 C19 N22 110.815 1.50 -JK3 C18 C19 H19 109.482 1.50 -JK3 C18 C19 H19A 109.482 1.50 -JK3 N22 C19 H19 109.491 1.50 -JK3 N22 C19 H19A 109.491 1.50 -JK3 H19 C19 H19A 108.187 1.50 -JK3 N17 C20 C21 110.858 1.50 -JK3 N17 C20 H20 109.542 1.50 -JK3 N17 C20 H20A 109.542 1.50 -JK3 C21 C20 H20 109.514 1.50 -JK3 C21 C20 H20A 109.514 1.50 -JK3 H20 C20 H20A 108.196 1.50 -JK3 C20 C21 N22 110.815 1.50 -JK3 C20 C21 H21 109.482 1.50 -JK3 C20 C21 H21A 109.482 1.50 -JK3 N22 C21 H21 109.491 1.50 -JK3 N22 C21 H21A 109.491 1.50 -JK3 H21 C21 H21A 108.187 1.50 -JK3 C21 N22 C19 108.582 1.50 -JK3 C21 N22 C23 111.908 1.50 -JK3 C19 N22 C23 111.908 1.50 -JK3 N22 C23 C24 112.841 1.88 -JK3 N22 C23 H23 109.332 1.50 -JK3 N22 C23 H23A 109.332 1.50 -JK3 C24 C23 H23 108.990 1.50 -JK3 C24 C23 H23A 108.990 1.50 -JK3 H23 C23 H23A 107.179 1.50 -JK3 C23 C24 C25 178.633 1.50 -JK3 C24 C25 H25 179.497 1.50 +JK3 C06 C01 C02 106.702 1.50 +JK3 C06 C01 H01 126.865 1.50 +JK3 C02 C01 H01 126.433 1.50 +JK3 C01 C02 C03 105.856 1.50 +JK3 C01 C02 H02 127.211 1.50 +JK3 C03 C02 H02 126.932 1.50 +JK3 C02 C03 BR04 132.407 1.50 +JK3 C02 C03 O05 111.889 1.67 +JK3 BR04 C03 O05 115.704 1.50 +JK3 C03 O05 C06 106.690 1.50 +JK3 C01 C06 O05 108.863 1.50 +JK3 C01 C06 C07 132.529 1.50 +JK3 O05 C06 C07 118.607 3.00 +JK3 C06 C07 N09 114.775 2.49 +JK3 C06 C07 O08 120.271 1.50 +JK3 N09 C07 O08 124.969 1.50 +JK3 C07 N09 C10 127.012 3.00 +JK3 C07 N09 HN09 116.562 3.00 +JK3 C10 N09 HN09 116.424 3.00 +JK3 N09 C10 C16 117.739 1.50 +JK3 N09 C10 C11 121.665 3.00 +JK3 C16 C10 C11 120.596 2.33 +JK3 C10 C11 C12 119.735 1.50 +JK3 C10 C11 H11 120.101 1.50 +JK3 C12 C11 H11 120.164 1.50 +JK3 C11 C12 C13 120.574 1.50 +JK3 C11 C12 H12 119.697 1.50 +JK3 C13 C12 H12 119.734 1.50 +JK3 C12 C13 C14 119.039 1.50 +JK3 C12 C13 H13 120.950 1.50 +JK3 C14 C13 H13 120.010 3.00 +JK3 C13 C14 CL15 119.089 1.50 +JK3 C13 C14 C16 120.681 1.50 +JK3 CL15 C14 C16 120.230 1.50 +JK3 C10 C16 C14 119.371 3.00 +JK3 C10 C16 N17 121.372 3.00 +JK3 C14 C16 N17 119.257 1.50 +JK3 C16 N17 C18 122.294 3.00 +JK3 C16 N17 C20 122.294 3.00 +JK3 C18 N17 C20 115.411 2.00 +JK3 N17 C18 C19 110.434 1.50 +JK3 N17 C18 H18 109.592 1.50 +JK3 N17 C18 H18A 109.592 1.50 +JK3 C19 C18 H18 109.538 1.50 +JK3 C19 C18 H18A 109.538 1.50 +JK3 H18 C18 H18A 108.159 1.50 +JK3 C18 C19 N22 110.918 1.50 +JK3 C18 C19 H19 109.480 1.50 +JK3 C18 C19 H19A 109.480 1.50 +JK3 N22 C19 H19 109.441 1.50 +JK3 N22 C19 H19A 109.441 1.50 +JK3 H19 C19 H19A 108.210 1.50 +JK3 N17 C20 C21 110.434 1.50 +JK3 N17 C20 H20 109.592 1.50 +JK3 N17 C20 H20A 109.592 1.50 +JK3 C21 C20 H20 109.538 1.50 +JK3 C21 C20 H20A 109.538 1.50 +JK3 H20 C20 H20A 108.159 1.50 +JK3 C20 C21 N22 110.918 1.50 +JK3 C20 C21 H21 109.480 1.50 +JK3 C20 C21 H21A 109.480 1.50 +JK3 N22 C21 H21 109.441 1.50 +JK3 N22 C21 H21A 109.441 1.50 +JK3 H21 C21 H21A 108.210 1.50 +JK3 C21 N22 C19 108.598 1.50 +JK3 C21 N22 C23 111.874 1.50 +JK3 C19 N22 C23 111.874 1.50 +JK3 N22 C23 C24 113.047 3.00 +JK3 N22 C23 H23 108.946 1.50 +JK3 N22 C23 H23A 108.946 1.50 +JK3 C24 C23 H23 109.072 1.50 +JK3 C24 C23 H23A 109.072 1.50 +JK3 H23 C23 H23A 107.109 3.00 +JK3 C23 C24 C25 180.000 3.00 +JK3 C24 C25 H25 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -209,30 +258,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JK3 const_29 C10 C11 C12 C13 0.000 10.0 2 -JK3 const_25 C11 C12 C13 C14 0.000 10.0 2 -JK3 const_22 C12 C13 C14 CL15 180.000 10.0 2 -JK3 const_19 CL15 C14 C16 C10 180.000 10.0 2 -JK3 sp2_sp2_13 C10 C16 N17 C18 180.000 5.0 2 -JK3 sp2_sp3_4 C16 N17 C18 C19 180.000 10.0 6 -JK3 sp2_sp3_10 C16 N17 C20 C21 180.000 10.0 6 -JK3 sp3_sp3_1 N17 C18 C19 N22 -60.000 10.0 3 -JK3 sp3_sp3_11 C18 C19 N22 C23 180.000 10.0 3 -JK3 sp3_sp3_22 N17 C20 C21 N22 60.000 10.0 3 -JK3 sp3_sp3_17 C20 C21 N22 C23 60.000 10.0 3 -JK3 const_33 C06 C01 C02 C03 0.000 10.0 2 -JK3 const_sp2_sp2_2 C02 C01 C06 C07 180.000 5.0 2 -JK3 sp3_sp3_32 C24 C23 N22 C21 -60.000 10.0 3 -JK3 sp3_sp3_37 C25 C24 C23 N22 180.000 10.0 3 -JK3 other_tor_1 C23 C24 C25 H25 180.000 10.0 1 -JK3 const_10 C01 C02 C03 BR04 180.000 10.0 2 -JK3 const_sp2_sp2_8 BR04 C03 O05 C06 180.000 5.0 2 -JK3 const_sp2_sp2_6 C07 C06 O05 C03 180.000 5.0 2 -JK3 sp2_sp2_1 C01 C06 C07 N09 180.000 5.0 2 -JK3 sp2_sp2_7 O08 C07 N09 C10 0.000 5.0 2 -JK3 sp2_sp2_9 C16 C10 N09 C07 180.000 5.0 2 -JK3 const_39 N09 C10 C11 C12 180.000 10.0 2 -JK3 const_15 N09 C10 C16 C14 180.000 10.0 2 +JK3 const_0 C10 C11 C12 C13 0.000 0.0 1 +JK3 const_1 C11 C12 C13 C14 0.000 0.0 1 +JK3 const_2 C12 C13 C14 CL15 180.000 0.0 1 +JK3 const_3 CL15 C14 C16 C10 180.000 0.0 1 +JK3 sp2_sp2_1 C10 C16 N17 C18 180.000 5.0 2 +JK3 sp2_sp3_1 C16 N17 C18 C19 180.000 20.0 6 +JK3 sp2_sp3_2 C16 N17 C20 C21 180.000 20.0 6 +JK3 sp3_sp3_1 N17 C18 C19 N22 -60.000 10.0 3 +JK3 sp3_sp3_2 C18 C19 N22 C23 180.000 10.0 3 +JK3 sp3_sp3_3 N17 C20 C21 N22 60.000 10.0 3 +JK3 sp3_sp3_4 C20 C21 N22 C23 60.000 10.0 3 +JK3 const_4 C06 C01 C02 C03 0.000 0.0 1 +JK3 const_5 C02 C01 C06 C07 180.000 0.0 1 +JK3 sp3_sp3_5 C24 C23 N22 C21 -60.000 10.0 3 +JK3 const_6 C01 C02 C03 BR04 180.000 0.0 1 +JK3 const_7 BR04 C03 O05 C06 180.000 0.0 1 +JK3 const_8 C07 C06 O05 C03 180.000 0.0 1 +JK3 sp2_sp2_2 C01 C06 C07 N09 180.000 5.0 2 +JK3 sp2_sp2_3 O08 C07 N09 C10 0.000 5.0 2 +JK3 sp2_sp2_4 C16 C10 N09 C07 180.000 5.0 2 +JK3 const_9 N09 C10 C11 C12 180.000 0.0 1 +JK3 const_10 N09 C10 C16 C14 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -241,64 +289,90 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -JK3 chir_1 N22 C21 C19 C23 both +JK3 chir_1 N22 C21 C19 C23 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JK3 plan-1 C10 0.020 -JK3 plan-1 C11 0.020 -JK3 plan-1 C12 0.020 -JK3 plan-1 C13 0.020 -JK3 plan-1 C14 0.020 -JK3 plan-1 C16 0.020 -JK3 plan-1 CL15 0.020 -JK3 plan-1 H11 0.020 -JK3 plan-1 H12 0.020 -JK3 plan-1 H13 0.020 -JK3 plan-1 N09 0.020 -JK3 plan-1 N17 0.020 -JK3 plan-2 BR04 0.020 -JK3 plan-2 C01 0.020 -JK3 plan-2 C02 0.020 -JK3 plan-2 C03 0.020 -JK3 plan-2 C06 0.020 -JK3 plan-2 C07 0.020 -JK3 plan-2 H01 0.020 -JK3 plan-2 H02 0.020 -JK3 plan-2 O05 0.020 -JK3 plan-3 C06 0.020 -JK3 plan-3 C07 0.020 -JK3 plan-3 N09 0.020 -JK3 plan-3 O08 0.020 -JK3 plan-4 C07 0.020 -JK3 plan-4 C10 0.020 -JK3 plan-4 HN09 0.020 -JK3 plan-4 N09 0.020 -JK3 plan-5 C16 0.020 -JK3 plan-5 C18 0.020 -JK3 plan-5 C20 0.020 -JK3 plan-5 N17 0.020 +JK3 plan-1 C10 0.020 +JK3 plan-1 C11 0.020 +JK3 plan-1 C12 0.020 +JK3 plan-1 C13 0.020 +JK3 plan-1 C14 0.020 +JK3 plan-1 C16 0.020 +JK3 plan-1 CL15 0.020 +JK3 plan-1 H11 0.020 +JK3 plan-1 H12 0.020 +JK3 plan-1 H13 0.020 +JK3 plan-1 N09 0.020 +JK3 plan-1 N17 0.020 +JK3 plan-2 BR04 0.020 +JK3 plan-2 C01 0.020 +JK3 plan-2 C02 0.020 +JK3 plan-2 C03 0.020 +JK3 plan-2 C06 0.020 +JK3 plan-2 C07 0.020 +JK3 plan-2 H01 0.020 +JK3 plan-2 H02 0.020 +JK3 plan-2 O05 0.020 +JK3 plan-3 C06 0.020 +JK3 plan-3 C07 0.020 +JK3 plan-3 N09 0.020 +JK3 plan-3 O08 0.020 +JK3 plan-4 C07 0.020 +JK3 plan-4 C10 0.020 +JK3 plan-4 HN09 0.020 +JK3 plan-4 N09 0.020 +JK3 plan-5 C16 0.020 +JK3 plan-5 C18 0.020 +JK3 plan-5 C20 0.020 +JK3 plan-5 N17 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JK3 ring-1 C10 YES +JK3 ring-1 C11 YES +JK3 ring-1 C12 YES +JK3 ring-1 C13 YES +JK3 ring-1 C14 YES +JK3 ring-1 C16 YES +JK3 ring-2 N17 NO +JK3 ring-2 C18 NO +JK3 ring-2 C19 NO +JK3 ring-2 C20 NO +JK3 ring-2 C21 NO +JK3 ring-2 N22 NO +JK3 ring-3 C01 YES +JK3 ring-3 C02 YES +JK3 ring-3 C03 YES +JK3 ring-3 O05 YES +JK3 ring-3 C06 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JK3 SMILES ACDLabs 10.04 O=C(Nc2cccc(Cl)c2N1CCN(CC#C)CC1)c3oc(Br)cc3 -JK3 SMILES_CANONICAL CACTVS 3.341 Clc1cccc(NC(=O)c2oc(Br)cc2)c1N3CCN(CC3)CC#C -JK3 SMILES CACTVS 3.341 Clc1cccc(NC(=O)c2oc(Br)cc2)c1N3CCN(CC3)CC#C -JK3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C#CCN1CCN(CC1)c2c(cccc2Cl)NC(=O)c3ccc(o3)Br -JK3 SMILES "OpenEye OEToolkits" 1.5.0 C#CCN1CCN(CC1)c2c(cccc2Cl)NC(=O)c3ccc(o3)Br -JK3 InChI InChI 1.03 InChI=1S/C18H17BrClN3O2/c1-2-8-22-9-11-23(12-10-22)17-13(20)4-3-5-14(17)21-18(24)15-6-7-16(19)25-15/h1,3-7H,8-12H2,(H,21,24) -JK3 InChIKey InChI 1.03 MEFJFXHHHNDHEN-UHFFFAOYSA-N +JK3 SMILES ACDLabs 10.04 "O=C(Nc2cccc(Cl)c2N1CCN(CC#C)CC1)c3oc(Br)cc3" +JK3 SMILES_CANONICAL CACTVS 3.341 "Clc1cccc(NC(=O)c2oc(Br)cc2)c1N3CCN(CC3)CC#C" +JK3 SMILES CACTVS 3.341 "Clc1cccc(NC(=O)c2oc(Br)cc2)c1N3CCN(CC3)CC#C" +JK3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C#CCN1CCN(CC1)c2c(cccc2Cl)NC(=O)c3ccc(o3)Br" +JK3 SMILES "OpenEye OEToolkits" 1.5.0 "C#CCN1CCN(CC1)c2c(cccc2Cl)NC(=O)c3ccc(o3)Br" +JK3 InChI InChI 1.03 "InChI=1S/C18H17BrClN3O2/c1-2-8-22-9-11-23(12-10-22)17-13(20)4-3-5-14(17)21-18(24)15-6-7-16(19)25-15/h1,3-7H,8-12H2,(H,21,24)" +JK3 InChIKey InChI 1.03 MEFJFXHHHNDHEN-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JK3 acedrg 243 "dictionary generator" -JK3 acedrg_database 11 "data source" -JK3 rdkit 2017.03.2 "Chemoinformatics tool" -JK3 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JK3 acedrg 326 "dictionary generator" +JK3 acedrg_database 12 "data source" +JK3 rdkit 2023.03.3 "Chemoinformatics tool" +JK3 servalcat 0.4.120 'optimization tool' diff --git a/j/JKS.cif b/j/JKS.cif index baf5e4682..490fe5fec 100644 --- a/j/JKS.cif +++ b/j/JKS.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,78 +7,109 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JKS JKS 5-(pyrrolidin-1-yl)pyridine-2-carbonitrile NON-POLYMER 24 13 . -# +JKS JKS "5-(pyrrolidin-1-yl)pyridine-2-carbonitrile" NON-POLYMER 24 13 . + data_comp_JKS -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JKS C10 C CH2 0 -54.444 31.513 -7.738 -JKS C13 C CH2 0 -52.158 32.263 -7.948 -JKS N01 N NSP 0 -52.139 27.535 -13.882 -JKS C02 C CSP 0 -52.356 28.169 -12.949 -JKS C03 C CR6 0 -52.633 29.010 -11.802 -JKS C04 C CR16 0 -53.932 29.375 -11.477 -JKS C05 C CR16 0 -54.145 30.183 -10.369 -JKS C06 C CR6 0 -53.051 30.611 -9.607 -JKS C07 C CR16 0 -51.772 30.194 -10.006 -JKS N08 N NRD6 0 -51.566 29.412 -11.079 -JKS N09 N NR5 0 -53.205 31.411 -8.500 -JKS C11 C CH2 0 -54.057 32.298 -6.504 -JKS C12 C CH2 0 -52.876 33.117 -6.926 -JKS H102 H H 0 -55.134 31.987 -8.255 -JKS H101 H H 0 -54.783 30.621 -7.498 -JKS H131 H H 0 -51.752 32.820 -8.651 -JKS H132 H H 0 -51.454 31.723 -7.523 -JKS H041 H H 0 -54.664 29.082 -11.999 -JKS H051 H H 0 -55.019 30.438 -10.141 -JKS H071 H H 0 -51.022 30.468 -9.507 -JKS H111 H H 0 -53.817 31.695 -5.770 -JKS H112 H H 0 -54.793 32.874 -6.213 -JKS H122 H H 0 -53.165 33.965 -7.322 -JKS H121 H H 0 -52.295 33.307 -6.162 +JKS C10 C1 C CH2 0 -54.440 31.587 -7.808 +JKS C13 C2 C CH2 0 -52.111 32.188 -7.909 +JKS N01 N1 N NSP 0 -52.153 27.524 -13.932 +JKS C02 C3 C CSP 0 -52.362 28.175 -13.016 +JKS C03 C4 C CR6 0 -52.628 29.003 -11.852 +JKS C04 C5 C CR16 0 -53.926 29.252 -11.455 +JKS C05 C6 C CR16 0 -54.125 30.045 -10.346 +JKS C06 C7 C CR6 0 -53.021 30.562 -9.648 +JKS C07 C8 C CR16 0 -51.749 30.251 -10.152 +JKS N08 N2 N N20 0 -51.550 29.485 -11.220 +JKS N09 N3 N NH0 0 -53.173 31.381 -8.522 +JKS C11 C9 C CH2 0 -54.054 32.320 -6.540 +JKS C12 C10 C CH2 0 -52.822 33.075 -6.906 +JKS H102 H102 H H 0 -54.867 30.725 -7.599 +JKS H101 H101 H H 0 -55.060 32.123 -8.352 +JKS H131 H131 H H 0 -51.649 32.730 -8.589 +JKS H132 H132 H H 0 -51.451 31.610 -7.464 +JKS H041 H041 H H 0 -54.665 28.895 -11.926 +JKS H051 H051 H H 0 -55.006 30.220 -10.069 +JKS H071 H071 H H 0 -50.983 30.583 -9.706 +JKS H111 H111 H H 0 -53.874 31.689 -5.811 +JKS H112 H112 H H 0 -54.766 32.932 -6.260 +JKS H122 H122 H H 0 -53.049 33.941 -7.304 +JKS H121 H121 H H 0 -52.261 33.226 -6.117 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JKS C10 C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(H)2{2|C<3>,4|H<1>} +JKS C13 C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(H)2{2|C<3>,4|H<1>} +JKS N01 N(CC[6a]) +JKS C02 C(C[6a]C[6a]N[6a])(N) +JKS C03 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CN){1|C<3>,2|H<1>} +JKS C04 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|N<3>} +JKS C05 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<2>,2|C<4>} +JKS C06 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(N[5]C[5]2){1|C<3>,2|C<4>,5|H<1>} +JKS C07 C[6a](C[6a]C[6a]N[5])(N[6a]C[6a])(H){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +JKS N08 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|N<3>} +JKS N09 N[5](C[6a]C[6a]2)(C[5]C[5]HH)2{1|C<3>,1|N<2>,6|H<1>} +JKS C11 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,2|H<1>} +JKS C12 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,2|H<1>} +JKS H102 H(C[5]C[5]N[5]H) +JKS H101 H(C[5]C[5]N[5]H) +JKS H131 H(C[5]C[5]N[5]H) +JKS H132 H(C[5]C[5]N[5]H) +JKS H041 H(C[6a]C[6a]2) +JKS H051 H(C[6a]C[6a]2) +JKS H071 H(C[6a]C[6a]N[6a]) +JKS H111 H(C[5]C[5]2H) +JKS H112 H(C[5]C[5]2H) +JKS H122 H(C[5]C[5]2H) +JKS H121 H(C[5]C[5]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JKS N01 C02 TRIPLE n 1.149 0.0200 1.149 0.0200 -JKS C02 C03 SINGLE n 1.449 0.0100 1.449 0.0100 -JKS C03 N08 DOUBLE y 1.339 0.0168 1.339 0.0168 -JKS C03 C04 SINGLE y 1.386 0.0100 1.386 0.0100 -JKS C07 N08 SINGLE y 1.334 0.0134 1.334 0.0134 -JKS C04 C05 DOUBLE y 1.385 0.0105 1.385 0.0105 -JKS C06 C07 DOUBLE y 1.391 0.0124 1.391 0.0124 -JKS C05 C06 SINGLE y 1.395 0.0100 1.395 0.0100 -JKS C06 N09 SINGLE n 1.367 0.0100 1.367 0.0100 -JKS C10 N09 SINGLE n 1.456 0.0100 1.456 0.0100 -JKS C13 N09 SINGLE n 1.456 0.0100 1.456 0.0100 -JKS C10 C11 SINGLE n 1.514 0.0135 1.514 0.0135 -JKS C13 C12 SINGLE n 1.514 0.0135 1.514 0.0135 -JKS C11 C12 SINGLE n 1.500 0.0200 1.500 0.0200 -JKS C10 H102 SINGLE n 1.089 0.0100 0.984 0.0172 -JKS C10 H101 SINGLE n 1.089 0.0100 0.984 0.0172 -JKS C13 H131 SINGLE n 1.089 0.0100 0.984 0.0172 -JKS C13 H132 SINGLE n 1.089 0.0100 0.984 0.0172 -JKS C04 H041 SINGLE n 1.082 0.0130 0.946 0.0200 -JKS C05 H051 SINGLE n 1.082 0.0130 0.940 0.0144 -JKS C07 H071 SINGLE n 1.082 0.0130 0.944 0.0200 -JKS C11 H111 SINGLE n 1.089 0.0100 0.979 0.0132 -JKS C11 H112 SINGLE n 1.089 0.0100 0.979 0.0132 -JKS C12 H122 SINGLE n 1.089 0.0100 0.979 0.0132 -JKS C12 H121 SINGLE n 1.089 0.0100 0.979 0.0132 +JKS N01 C02 TRIPLE n 1.143 0.0100 1.143 0.0100 +JKS C02 C03 SINGLE n 1.453 0.0100 1.453 0.0100 +JKS C03 N08 DOUBLE y 1.342 0.0100 1.342 0.0100 +JKS C03 C04 SINGLE y 1.384 0.0100 1.384 0.0100 +JKS C07 N08 SINGLE y 1.328 0.0100 1.328 0.0100 +JKS C04 C05 DOUBLE y 1.379 0.0100 1.379 0.0100 +JKS C06 C07 DOUBLE y 1.389 0.0115 1.389 0.0115 +JKS C05 C06 SINGLE y 1.396 0.0100 1.396 0.0100 +JKS C06 N09 SINGLE n 1.363 0.0141 1.363 0.0141 +JKS C10 N09 SINGLE n 1.462 0.0100 1.462 0.0100 +JKS C13 N09 SINGLE n 1.462 0.0100 1.462 0.0100 +JKS C10 C11 SINGLE n 1.516 0.0109 1.516 0.0109 +JKS C13 C12 SINGLE n 1.516 0.0109 1.516 0.0109 +JKS C11 C12 SINGLE n 1.498 0.0200 1.498 0.0200 +JKS C10 H102 SINGLE n 1.092 0.0100 0.984 0.0162 +JKS C10 H101 SINGLE n 1.092 0.0100 0.984 0.0162 +JKS C13 H131 SINGLE n 1.092 0.0100 0.984 0.0162 +JKS C13 H132 SINGLE n 1.092 0.0100 0.984 0.0162 +JKS C04 H041 SINGLE n 1.085 0.0150 0.946 0.0150 +JKS C05 H051 SINGLE n 1.085 0.0150 0.942 0.0164 +JKS C07 H071 SINGLE n 1.085 0.0150 0.950 0.0200 +JKS C11 H111 SINGLE n 1.092 0.0100 0.980 0.0127 +JKS C11 H112 SINGLE n 1.092 0.0100 0.980 0.0127 +JKS C12 H122 SINGLE n 1.092 0.0100 0.980 0.0127 +JKS C12 H121 SINGLE n 1.092 0.0100 0.980 0.0127 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -87,50 +117,51 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JKS N09 C10 C11 103.849 1.50 -JKS N09 C10 H102 110.981 1.50 -JKS N09 C10 H101 110.981 1.50 -JKS C11 C10 H102 111.096 1.50 -JKS C11 C10 H101 111.096 1.50 -JKS H102 C10 H101 109.052 1.50 -JKS N09 C13 C12 103.849 1.50 -JKS N09 C13 H131 110.981 1.50 -JKS N09 C13 H132 110.981 1.50 -JKS C12 C13 H131 111.096 1.50 -JKS C12 C13 H132 111.096 1.50 -JKS H131 C13 H132 109.052 1.50 -JKS N01 C02 C03 177.968 1.50 -JKS C02 C03 N08 116.489 1.50 -JKS C02 C03 C04 121.090 1.50 -JKS N08 C03 C04 122.421 1.50 -JKS C03 C04 C05 119.259 1.50 -JKS C03 C04 H041 120.749 1.50 -JKS C05 C04 H041 119.992 1.50 -JKS C04 C05 C06 119.793 1.50 -JKS C04 C05 H051 119.934 1.50 -JKS C06 C05 H051 120.273 1.50 -JKS C07 C06 C05 118.982 1.50 -JKS C07 C06 N09 119.322 1.50 -JKS C05 C06 N09 121.696 1.50 -JKS N08 C07 C06 122.156 1.50 -JKS N08 C07 H071 118.803 1.50 -JKS C06 C07 H071 119.041 1.50 -JKS C03 N08 C07 117.390 1.50 -JKS C06 N09 C10 123.638 1.50 -JKS C06 N09 C13 123.638 1.50 -JKS C10 N09 C13 112.723 1.50 -JKS C10 C11 C12 104.689 2.29 -JKS C10 C11 H111 110.806 1.50 -JKS C10 C11 H112 110.806 1.50 -JKS C12 C11 H111 110.800 1.50 -JKS C12 C11 H112 110.800 1.50 -JKS H111 C11 H112 108.899 1.50 -JKS C13 C12 C11 104.689 2.29 -JKS C13 C12 H122 110.806 1.50 -JKS C13 C12 H121 110.806 1.50 -JKS C11 C12 H122 110.800 1.50 -JKS C11 C12 H121 110.800 1.50 -JKS H122 C12 H121 108.899 1.50 +JKS N09 C10 C11 103.762 1.50 +JKS N09 C10 H102 110.697 1.50 +JKS N09 C10 H101 110.697 1.50 +JKS C11 C10 H102 111.236 1.50 +JKS C11 C10 H101 111.236 1.50 +JKS H102 C10 H101 108.858 1.50 +JKS N09 C13 C12 103.762 1.50 +JKS N09 C13 H131 110.697 1.50 +JKS N09 C13 H132 110.697 1.50 +JKS C12 C13 H131 111.236 1.50 +JKS C12 C13 H132 111.236 1.50 +JKS H131 C13 H132 108.858 1.50 +JKS N01 C02 C03 180.000 3.00 +JKS C02 C03 N08 115.586 1.50 +JKS C02 C03 C04 120.077 1.50 +JKS N08 C03 C04 124.337 1.50 +JKS C03 C04 C05 118.266 1.50 +JKS C03 C04 H041 121.501 1.50 +JKS C05 C04 H041 120.233 1.50 +JKS C04 C05 C06 119.185 1.50 +JKS C04 C05 H051 119.801 1.50 +JKS C06 C05 H051 121.014 1.50 +JKS C07 C06 C05 118.775 1.50 +JKS C07 C06 N09 119.653 2.21 +JKS C05 C06 N09 121.572 1.50 +JKS N08 C07 C06 122.288 1.50 +JKS N08 C07 H071 118.774 1.50 +JKS C06 C07 H071 118.938 1.50 +JKS C03 N08 C07 117.149 1.50 +JKS C06 N09 C10 123.684 3.00 +JKS C06 N09 C13 123.684 3.00 +JKS C10 N09 C13 112.632 1.50 +JKS C10 C11 C12 104.515 3.00 +JKS C10 C11 H111 110.813 1.50 +JKS C10 C11 H112 110.813 1.50 +JKS C12 C11 H111 110.771 1.50 +JKS C12 C11 H112 110.771 1.50 +JKS H111 C11 H112 108.871 1.50 +JKS C13 C12 C11 104.515 3.00 +JKS C13 C12 H122 110.813 1.50 +JKS C13 C12 H121 110.813 1.50 +JKS C11 C12 H122 110.771 1.50 +JKS C11 C12 H121 110.771 1.50 +JKS H122 C12 H121 108.871 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -141,58 +172,77 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JKS sp2_sp3_4 C06 N09 C10 C11 180.000 10.0 6 -JKS sp3_sp3_19 N09 C10 C11 C12 180.000 10.0 3 -JKS sp3_sp3_10 C10 C11 C12 C13 -60.000 10.0 3 -JKS sp2_sp3_10 C06 N09 C13 C12 180.000 10.0 6 -JKS sp3_sp3_1 C11 C12 C13 N09 60.000 10.0 3 -JKS other_tor_1 N01 C02 C03 N08 90.000 10.0 1 -JKS const_19 C02 C03 C04 C05 180.000 10.0 2 -JKS const_sp2_sp2_2 C02 C03 N08 C07 180.000 5.0 2 -JKS const_13 C03 C04 C05 C06 0.000 10.0 2 -JKS const_sp2_sp2_9 C04 C05 C06 C07 0.000 5.0 2 -JKS sp2_sp2_1 C07 C06 N09 C10 180.000 5.0 2 -JKS const_sp2_sp2_5 C05 C06 C07 N08 0.000 5.0 2 -JKS const_sp2_sp2_3 C06 C07 N08 C03 0.000 5.0 2 +JKS sp2_sp3_1 C06 N09 C10 C11 180.000 20.0 6 +JKS sp3_sp3_1 N09 C10 C11 C12 180.000 10.0 3 +JKS sp3_sp3_2 C10 C11 C12 C13 -60.000 10.0 3 +JKS sp2_sp3_2 C06 N09 C13 C12 180.000 20.0 6 +JKS sp3_sp3_3 C11 C12 C13 N09 60.000 10.0 3 +JKS const_0 C02 C03 C04 C05 180.000 0.0 1 +JKS const_1 C02 C03 N08 C07 180.000 0.0 1 +JKS const_2 C03 C04 C05 C06 0.000 0.0 1 +JKS const_3 C04 C05 C06 C07 0.000 0.0 1 +JKS sp2_sp2_1 C07 C06 N09 C10 180.000 5.0 2 +JKS const_4 C05 C06 C07 N08 0.000 0.0 1 +JKS const_5 C06 C07 N08 C03 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JKS plan-1 C02 0.020 -JKS plan-1 C03 0.020 -JKS plan-1 C04 0.020 -JKS plan-1 C05 0.020 -JKS plan-1 C06 0.020 -JKS plan-1 C07 0.020 -JKS plan-1 H041 0.020 -JKS plan-1 H051 0.020 -JKS plan-1 H071 0.020 -JKS plan-1 N08 0.020 -JKS plan-1 N09 0.020 -JKS plan-2 C06 0.020 -JKS plan-2 C10 0.020 -JKS plan-2 C13 0.020 -JKS plan-2 N09 0.020 +JKS plan-1 C02 0.020 +JKS plan-1 C03 0.020 +JKS plan-1 C04 0.020 +JKS plan-1 C05 0.020 +JKS plan-1 C06 0.020 +JKS plan-1 C07 0.020 +JKS plan-1 H041 0.020 +JKS plan-1 H051 0.020 +JKS plan-1 H071 0.020 +JKS plan-1 N08 0.020 +JKS plan-1 N09 0.020 +JKS plan-2 C06 0.020 +JKS plan-2 C10 0.020 +JKS plan-2 C13 0.020 +JKS plan-2 N09 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JKS ring-1 C10 NO +JKS ring-1 C13 NO +JKS ring-1 N09 NO +JKS ring-1 C11 NO +JKS ring-1 C12 NO +JKS ring-2 C03 YES +JKS ring-2 C04 YES +JKS ring-2 C05 YES +JKS ring-2 C06 YES +JKS ring-2 C07 YES +JKS ring-2 N08 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JKS SMILES ACDLabs 12.01 C1CCCN1c2ccc(C#N)nc2 -JKS InChI InChI 1.03 InChI=1S/C10H11N3/c11-7-9-3-4-10(8-12-9)13-5-1-2-6-13/h3-4,8H,1-2,5-6H2 -JKS InChIKey InChI 1.03 WBEGYGZFOINKIL-UHFFFAOYSA-N -JKS SMILES_CANONICAL CACTVS 3.385 N#Cc1ccc(cn1)N2CCCC2 -JKS SMILES CACTVS 3.385 N#Cc1ccc(cn1)N2CCCC2 -JKS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc(ncc1N2CCCC2)C#N -JKS SMILES "OpenEye OEToolkits" 2.0.6 c1cc(ncc1N2CCCC2)C#N +JKS SMILES ACDLabs 12.01 "C1CCCN1c2ccc(C#N)nc2" +JKS InChI InChI 1.03 "InChI=1S/C10H11N3/c11-7-9-3-4-10(8-12-9)13-5-1-2-6-13/h3-4,8H,1-2,5-6H2" +JKS InChIKey InChI 1.03 WBEGYGZFOINKIL-UHFFFAOYSA-N +JKS SMILES_CANONICAL CACTVS 3.385 "N#Cc1ccc(cn1)N2CCCC2" +JKS SMILES CACTVS 3.385 "N#Cc1ccc(cn1)N2CCCC2" +JKS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ncc1N2CCCC2)C#N" +JKS SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ncc1N2CCCC2)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JKS acedrg 243 "dictionary generator" -JKS acedrg_database 11 "data source" -JKS rdkit 2017.03.2 "Chemoinformatics tool" -JKS refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JKS acedrg 326 "dictionary generator" +JKS acedrg_database 12 "data source" +JKS rdkit 2023.03.3 "Chemoinformatics tool" +JKS servalcat 0.4.120 'optimization tool' diff --git a/j/JLJ.cif b/j/JLJ.cif index 22aa9fb68..c6cdc4f88 100644 --- a/j/JLJ.cif +++ b/j/JLJ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,112 +7,160 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JLJ JLJ 4-[(4-methoxypyrimidin-2-yl)amino]-2-[(3-methylbut-2-en-1-yl)oxy]benzonitrile NON-POLYMER 41 23 . -# +JLJ JLJ "4-[(4-methoxypyrimidin-2-yl)amino]-2-[(3-methylbut-2-en-1-yl)oxy]benzonitrile" NON-POLYMER 41 23 . + data_comp_JLJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JLJ C11 C CR6 0 52.665 -26.337 33.689 -JLJ N12 N NRD6 0 53.365 -26.655 34.803 -JLJ C13 C CR6 0 54.325 -25.825 35.197 -JLJ C14 C CR16 0 54.642 -24.666 34.493 -JLJ C15 C CR16 0 53.880 -24.429 33.365 -JLJ N16 N NRD6 0 52.893 -25.234 32.938 -JLJ O17 O O2 0 55.052 -26.094 36.301 -JLJ C18 C CH3 0 54.578 -27.071 37.246 -JLJ N19 N NH1 0 51.673 -27.176 33.290 -JLJ C20 C CR6 0 49.651 -30.217 35.382 -JLJ C21 C CR6 0 49.967 -29.012 36.046 -JLJ C22 C CR16 0 50.630 -28.006 35.345 -JLJ C23 C CR6 0 50.990 -28.186 34.010 -JLJ C24 C CR16 0 50.675 -29.380 33.368 -JLJ C25 C CR16 0 50.013 -30.384 34.045 -JLJ O26 O O2 0 49.568 -28.938 37.365 -JLJ N27 N NSP 0 48.425 -32.104 36.661 -JLJ C28 C CSP 0 48.961 -31.271 36.078 -JLJ C41 C CH2 0 49.905 -27.823 38.212 -JLJ C42 C C1 0 48.981 -26.709 37.868 -JLJ C43 C C 0 47.661 -26.706 37.944 -JLJ C44 C CH3 0 46.858 -27.850 38.500 -JLJ C45 C CH3 0 46.829 -25.543 37.484 -JLJ H1 H H 0 55.321 -24.085 34.762 -JLJ H2 H H 0 54.060 -23.659 32.867 -JLJ H3 H H 0 54.615 -27.955 36.845 -JLJ H4 H H 0 53.662 -26.866 37.498 -JLJ H5 H H 0 55.141 -27.052 38.036 -JLJ H6 H H 0 51.421 -27.077 32.457 -JLJ H7 H H 0 50.845 -27.201 35.777 -JLJ H8 H H 0 50.916 -29.501 32.467 -JLJ H9 H H 0 49.805 -31.188 33.602 -JLJ H10 H H 0 50.837 -27.557 38.075 -JLJ H11 H H 0 49.794 -28.076 39.151 -JLJ H12 H H 0 49.390 -25.914 37.561 -JLJ H13 H H 0 47.427 -28.440 39.019 -JLJ H14 H H 0 46.458 -28.350 37.770 -JLJ H15 H H 0 46.155 -27.502 39.073 -JLJ H16 H H 0 47.403 -24.822 37.180 -JLJ H17 H H 0 46.279 -25.226 38.219 -JLJ H18 H H 0 46.254 -25.825 36.754 +JLJ C11 C11 C CR6 0 52.776 -26.355 33.714 +JLJ N12 N12 N N20 0 53.389 -26.466 34.902 +JLJ C13 C13 C CR6 0 54.284 -25.545 35.232 +JLJ C14 C14 C CR16 0 54.627 -24.504 34.380 +JLJ C15 C15 C CR16 0 53.970 -24.492 33.168 +JLJ N16 N16 N N20 0 53.064 -25.407 32.798 +JLJ O17 O17 O O 0 54.934 -25.548 36.417 +JLJ C18 C18 C CH3 0 54.689 -26.594 37.379 +JLJ N19 N19 N NH1 0 51.870 -27.306 33.340 +JLJ C20 C20 C CR6 0 49.489 -30.158 35.291 +JLJ C21 C21 C CR6 0 49.972 -29.067 36.023 +JLJ C22 C22 C CR16 0 50.757 -28.124 35.376 +JLJ C23 C23 C CR6 0 51.098 -28.263 34.033 +JLJ C24 C24 C CR16 0 50.577 -29.333 33.311 +JLJ C25 C25 C CR16 0 49.803 -30.285 33.935 +JLJ O26 O26 O O 0 49.584 -29.072 37.339 +JLJ N27 N27 N NSP 0 48.021 -31.917 36.469 +JLJ C28 C28 C CSP 0 48.672 -31.136 35.946 +JLJ C41 C41 C CH2 0 49.947 -28.046 38.301 +JLJ C42 C42 C C1 0 48.935 -26.944 38.192 +JLJ C43 C43 C C 0 47.678 -26.913 38.625 +JLJ C44 C44 C CH3 0 46.985 -28.021 39.420 +JLJ C45 C45 C CH3 0 46.776 -25.715 38.367 +JLJ H1 H1 H H 0 55.264 -23.854 34.610 +JLJ H2 H2 H H 0 54.173 -23.808 32.565 +JLJ H3 H3 H H 0 53.752 -26.586 37.636 +JLJ H4 H4 H H 0 55.241 -26.447 38.164 +JLJ H5 H5 H H 0 54.910 -27.455 36.985 +JLJ H6 H6 H H 0 51.742 -27.307 32.469 +JLJ H7 H7 H H 0 51.087 -27.392 35.855 +JLJ H8 H8 H H 0 50.795 -29.432 32.400 +JLJ H9 H9 H H 0 49.475 -31.020 33.445 +JLJ H10 H10 H H 0 50.845 -27.708 38.121 +JLJ H11 H11 H H 0 49.944 -28.426 39.203 +JLJ H12 H12 H H 0 49.250 -26.169 37.755 +JLJ H13 H13 H H 0 47.594 -28.749 39.597 +JLJ H14 H14 H H 0 46.229 -28.361 38.916 +JLJ H15 H15 H H 0 46.669 -27.668 40.267 +JLJ H16 H16 H H 0 47.244 -25.048 37.840 +JLJ H17 H17 H H 0 46.510 -25.317 39.211 +JLJ H18 H18 H H 0 45.984 -25.997 37.883 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JLJ C11 C[6a](N[6a]C[6a])2(NC[6a]H){1|C<3>,1|H<1>,1|O<2>} +JLJ N12 N[6a](C[6a]C[6a]O)(C[6a]N[6a]N){1|C<3>,1|H<1>} +JLJ C13 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(OC){1|H<1>,1|N<2>,1|N<3>} +JLJ C14 C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H){1|C<3>} +JLJ C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|N<2>,1|N<3>,1|O<2>} +JLJ N16 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){1|C<3>,1|H<1>} +JLJ O17 O(C[6a]C[6a]N[6a])(CH3) +JLJ C18 C(OC[6a])(H)3 +JLJ N19 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +JLJ C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN){1|C<3>,2|H<1>} +JLJ C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,1|H<1>,1|N<3>} +JLJ C22 C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +JLJ C23 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,1|H<1>,1|O<2>} +JLJ C24 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +JLJ C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|N<3>,1|O<2>} +JLJ O26 O(C[6a]C[6a]2)(CCHH) +JLJ N27 N(CC[6a]) +JLJ C28 C(C[6a]C[6a]2)(N) +JLJ C41 C(OC[6a])(CCH)(H)2 +JLJ C42 C(CHHO)(CCC)(H) +JLJ C43 C(CH3)2(CCH) +JLJ C44 C(CCC)(H)3 +JLJ C45 C(CCC)(H)3 +JLJ H1 H(C[6a]C[6a]2) +JLJ H2 H(C[6a]C[6a]N[6a]) +JLJ H3 H(CHHO) +JLJ H4 H(CHHO) +JLJ H5 H(CHHO) +JLJ H6 H(NC[6a]2) +JLJ H7 H(C[6a]C[6a]2) +JLJ H8 H(C[6a]C[6a]2) +JLJ H9 H(C[6a]C[6a]2) +JLJ H10 H(CCHO) +JLJ H11 H(CCHO) +JLJ H12 H(CCC) +JLJ H13 H(CCHH) +JLJ H14 H(CCHH) +JLJ H15 H(CCHH) +JLJ H16 H(CCHH) +JLJ H17 H(CCHH) +JLJ H18 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JLJ C15 N16 DOUBLE y 1.341 0.0100 1.341 0.0100 -JLJ C11 N16 SINGLE y 1.348 0.0100 1.348 0.0100 -JLJ C24 C25 SINGLE y 1.377 0.0100 1.377 0.0100 -JLJ C23 C24 DOUBLE y 1.389 0.0100 1.389 0.0100 -JLJ C11 N19 SINGLE n 1.352 0.0129 1.352 0.0129 -JLJ N19 C23 SINGLE n 1.413 0.0102 1.413 0.0102 -JLJ C14 C15 SINGLE y 1.375 0.0149 1.375 0.0149 -JLJ C20 C25 DOUBLE y 1.392 0.0100 1.392 0.0100 -JLJ C11 N12 DOUBLE y 1.344 0.0128 1.344 0.0128 -JLJ C22 C23 SINGLE y 1.390 0.0100 1.390 0.0100 -JLJ C13 C14 DOUBLE y 1.390 0.0100 1.390 0.0100 -JLJ C20 C28 SINGLE n 1.438 0.0100 1.438 0.0100 -JLJ C20 C21 SINGLE y 1.405 0.0100 1.405 0.0100 -JLJ N12 C13 SINGLE y 1.322 0.0110 1.322 0.0110 -JLJ C21 C22 DOUBLE y 1.386 0.0100 1.386 0.0100 -JLJ N27 C28 TRIPLE n 1.149 0.0200 1.149 0.0200 -JLJ C13 O17 SINGLE n 1.345 0.0100 1.345 0.0100 -JLJ C21 O26 SINGLE n 1.371 0.0111 1.371 0.0111 -JLJ O17 C18 SINGLE n 1.435 0.0110 1.435 0.0110 -JLJ O26 C41 SINGLE n 1.436 0.0100 1.436 0.0100 -JLJ C41 C42 SINGLE n 1.485 0.0116 1.485 0.0116 -JLJ C42 C43 DOUBLE n 1.318 0.0100 1.318 0.0100 -JLJ C43 C45 SINGLE n 1.499 0.0156 1.499 0.0156 -JLJ C43 C44 SINGLE n 1.499 0.0156 1.499 0.0156 -JLJ C14 H1 SINGLE n 1.082 0.0130 0.933 0.0100 -JLJ C15 H2 SINGLE n 1.082 0.0130 0.934 0.0100 -JLJ C18 H3 SINGLE n 1.089 0.0100 0.971 0.0157 -JLJ C18 H4 SINGLE n 1.089 0.0100 0.971 0.0157 -JLJ C18 H5 SINGLE n 1.089 0.0100 0.971 0.0157 -JLJ N19 H6 SINGLE n 1.016 0.0100 0.874 0.0200 -JLJ C22 H7 SINGLE n 1.082 0.0130 0.942 0.0200 -JLJ C24 H8 SINGLE n 1.082 0.0130 0.941 0.0138 -JLJ C25 H9 SINGLE n 1.082 0.0130 0.941 0.0168 -JLJ C41 H10 SINGLE n 1.089 0.0100 0.979 0.0114 -JLJ C41 H11 SINGLE n 1.089 0.0100 0.979 0.0114 -JLJ C42 H12 SINGLE n 1.082 0.0130 0.945 0.0200 -JLJ C44 H13 SINGLE n 1.089 0.0100 0.971 0.0140 -JLJ C44 H14 SINGLE n 1.089 0.0100 0.971 0.0140 -JLJ C44 H15 SINGLE n 1.089 0.0100 0.971 0.0140 -JLJ C45 H16 SINGLE n 1.089 0.0100 0.971 0.0140 -JLJ C45 H17 SINGLE n 1.089 0.0100 0.971 0.0140 -JLJ C45 H18 SINGLE n 1.089 0.0100 0.971 0.0140 +JLJ C15 N16 DOUBLE y 1.341 0.0100 1.341 0.0100 +JLJ C11 N16 SINGLE y 1.347 0.0100 1.347 0.0100 +JLJ C24 C25 SINGLE y 1.378 0.0104 1.378 0.0104 +JLJ C23 C24 DOUBLE y 1.390 0.0108 1.390 0.0108 +JLJ C11 N19 SINGLE n 1.356 0.0124 1.356 0.0124 +JLJ N19 C23 SINGLE n 1.403 0.0100 1.403 0.0100 +JLJ C14 C15 SINGLE y 1.381 0.0102 1.381 0.0102 +JLJ C20 C25 DOUBLE y 1.399 0.0100 1.399 0.0100 +JLJ C11 N12 DOUBLE y 1.338 0.0100 1.338 0.0100 +JLJ C22 C23 SINGLE y 1.389 0.0100 1.389 0.0100 +JLJ C13 C14 DOUBLE y 1.390 0.0100 1.390 0.0100 +JLJ C20 C28 SINGLE n 1.433 0.0100 1.433 0.0100 +JLJ C20 C21 SINGLE y 1.399 0.0100 1.399 0.0100 +JLJ N12 C13 SINGLE y 1.322 0.0110 1.322 0.0110 +JLJ C21 C22 DOUBLE y 1.379 0.0100 1.379 0.0100 +JLJ N27 C28 TRIPLE n 1.143 0.0104 1.143 0.0104 +JLJ C13 O17 SINGLE n 1.346 0.0100 1.346 0.0100 +JLJ C21 O26 SINGLE n 1.361 0.0100 1.361 0.0100 +JLJ O17 C18 SINGLE n 1.436 0.0136 1.436 0.0136 +JLJ O26 C41 SINGLE n 1.435 0.0159 1.435 0.0159 +JLJ C41 C42 SINGLE n 1.486 0.0154 1.486 0.0154 +JLJ C42 C43 DOUBLE n 1.317 0.0100 1.317 0.0100 +JLJ C43 C45 SINGLE n 1.497 0.0185 1.497 0.0185 +JLJ C43 C44 SINGLE n 1.497 0.0185 1.497 0.0185 +JLJ C14 H1 SINGLE n 1.085 0.0150 0.939 0.0100 +JLJ C15 H2 SINGLE n 1.085 0.0150 0.934 0.0100 +JLJ C18 H3 SINGLE n 1.092 0.0100 0.971 0.0159 +JLJ C18 H4 SINGLE n 1.092 0.0100 0.971 0.0159 +JLJ C18 H5 SINGLE n 1.092 0.0100 0.971 0.0159 +JLJ N19 H6 SINGLE n 1.013 0.0120 0.876 0.0200 +JLJ C22 H7 SINGLE n 1.085 0.0150 0.940 0.0192 +JLJ C24 H8 SINGLE n 1.085 0.0150 0.942 0.0140 +JLJ C25 H9 SINGLE n 1.085 0.0150 0.942 0.0200 +JLJ C41 H10 SINGLE n 1.092 0.0100 0.979 0.0199 +JLJ C41 H11 SINGLE n 1.092 0.0100 0.979 0.0199 +JLJ C42 H12 SINGLE n 1.085 0.0150 0.943 0.0155 +JLJ C44 H13 SINGLE n 1.092 0.0100 0.969 0.0191 +JLJ C44 H14 SINGLE n 1.092 0.0100 0.969 0.0191 +JLJ C44 H15 SINGLE n 1.092 0.0100 0.969 0.0191 +JLJ C45 H16 SINGLE n 1.092 0.0100 0.969 0.0191 +JLJ C45 H17 SINGLE n 1.092 0.0100 0.969 0.0191 +JLJ C45 H18 SINGLE n 1.092 0.0100 0.969 0.0191 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -121,74 +168,75 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JLJ N16 C11 N19 117.359 2.94 -JLJ N16 C11 N12 124.343 1.50 -JLJ N19 C11 N12 118.298 2.95 -JLJ C11 N12 C13 116.683 1.50 -JLJ C14 C13 N12 123.020 1.50 -JLJ C14 C13 O17 119.526 3.00 -JLJ N12 C13 O17 117.455 3.00 -JLJ C15 C14 C13 115.908 1.50 -JLJ C15 C14 H1 121.785 1.50 -JLJ C13 C14 H1 122.306 1.50 -JLJ N16 C15 C14 124.464 1.50 -JLJ N16 C15 H2 117.588 1.50 -JLJ C14 C15 H2 117.949 1.50 -JLJ C15 N16 C11 115.583 1.50 -JLJ C13 O17 C18 117.596 1.50 -JLJ O17 C18 H3 109.390 1.50 -JLJ O17 C18 H4 109.390 1.50 -JLJ O17 C18 H5 109.390 1.50 -JLJ H3 C18 H4 109.509 1.50 -JLJ H3 C18 H5 109.509 1.50 -JLJ H4 C18 H5 109.509 1.50 -JLJ C11 N19 C23 129.384 1.99 -JLJ C11 N19 H6 114.882 1.54 -JLJ C23 N19 H6 115.734 1.50 -JLJ C25 C20 C28 120.541 1.50 -JLJ C25 C20 C21 119.567 1.50 -JLJ C28 C20 C21 119.893 1.50 -JLJ C20 C21 C22 119.928 1.50 -JLJ C20 C21 O26 116.286 1.50 -JLJ C22 C21 O26 123.786 1.50 -JLJ C23 C22 C21 120.275 1.50 -JLJ C23 C22 H7 120.164 1.50 -JLJ C21 C22 H7 119.561 1.50 -JLJ C24 C23 N19 119.794 3.00 -JLJ C24 C23 C22 119.619 1.50 -JLJ N19 C23 C22 120.588 2.70 -JLJ C25 C24 C23 120.408 1.50 -JLJ C25 C24 H8 119.955 1.50 -JLJ C23 C24 H8 119.637 1.50 -JLJ C24 C25 C20 120.204 1.50 -JLJ C24 C25 H9 119.899 1.50 -JLJ C20 C25 H9 119.897 1.50 -JLJ C21 O26 C41 118.567 1.50 -JLJ C20 C28 N27 177.968 1.50 -JLJ O26 C41 C42 106.960 1.50 -JLJ O26 C41 H10 109.991 1.50 -JLJ O26 C41 H11 109.991 1.50 -JLJ C42 C41 H10 110.457 1.50 -JLJ C42 C41 H11 110.457 1.50 -JLJ H10 C41 H11 108.471 1.50 -JLJ C41 C42 C43 126.474 1.50 -JLJ C41 C42 H12 116.596 1.50 -JLJ C43 C42 H12 116.931 1.50 -JLJ C42 C43 C45 122.552 1.50 -JLJ C42 C43 C44 122.552 1.50 -JLJ C45 C43 C44 114.895 1.50 -JLJ C43 C44 H13 109.600 1.50 -JLJ C43 C44 H14 109.600 1.50 -JLJ C43 C44 H15 109.600 1.50 -JLJ H13 C44 H14 109.342 1.50 -JLJ H13 C44 H15 109.342 1.50 -JLJ H14 C44 H15 109.342 1.50 -JLJ C43 C45 H16 109.600 1.50 -JLJ C43 C45 H17 109.600 1.50 -JLJ C43 C45 H18 109.600 1.50 -JLJ H16 C45 H17 109.342 1.50 -JLJ H16 C45 H18 109.342 1.50 -JLJ H17 C45 H18 109.342 1.50 +JLJ N16 C11 N19 117.464 3.00 +JLJ N16 C11 N12 124.350 2.05 +JLJ N19 C11 N12 118.186 3.00 +JLJ C11 N12 C13 116.581 1.50 +JLJ C14 C13 N12 123.165 1.50 +JLJ C14 C13 O17 119.091 3.00 +JLJ N12 C13 O17 117.744 3.00 +JLJ C15 C14 C13 115.886 1.50 +JLJ C15 C14 H1 121.903 1.50 +JLJ C13 C14 H1 122.211 1.50 +JLJ N16 C15 C14 124.441 1.50 +JLJ N16 C15 H2 117.692 1.50 +JLJ C14 C15 H2 117.867 1.50 +JLJ C15 N16 C11 115.577 1.50 +JLJ C13 O17 C18 117.579 1.50 +JLJ O17 C18 H3 109.416 1.50 +JLJ O17 C18 H4 109.416 1.50 +JLJ O17 C18 H5 109.416 1.50 +JLJ H3 C18 H4 109.501 1.55 +JLJ H3 C18 H5 109.501 1.55 +JLJ H4 C18 H5 109.501 1.55 +JLJ C11 N19 C23 129.169 3.00 +JLJ C11 N19 H6 114.799 3.00 +JLJ C23 N19 H6 116.032 3.00 +JLJ C25 C20 C28 120.786 1.50 +JLJ C25 C20 C21 119.705 1.50 +JLJ C28 C20 C21 119.517 1.50 +JLJ C20 C21 C22 119.921 1.50 +JLJ C20 C21 O26 116.108 1.50 +JLJ C22 C21 O26 123.971 1.50 +JLJ C23 C22 C21 120.253 2.14 +JLJ C23 C22 H7 120.129 1.50 +JLJ C21 C22 H7 119.617 1.50 +JLJ C24 C23 N19 118.365 3.00 +JLJ C24 C23 C22 119.500 1.50 +JLJ N19 C23 C22 122.136 1.50 +JLJ C25 C24 C23 120.411 1.50 +JLJ C25 C24 H8 119.937 1.50 +JLJ C23 C24 H8 119.653 1.50 +JLJ C24 C25 C20 120.210 1.50 +JLJ C24 C25 H9 119.977 1.50 +JLJ C20 C25 H9 119.813 2.11 +JLJ C21 O26 C41 117.825 1.50 +JLJ C20 C28 N27 180.000 3.00 +JLJ O26 C41 C42 107.175 1.50 +JLJ O26 C41 H10 109.825 1.50 +JLJ O26 C41 H11 109.825 1.50 +JLJ C42 C41 H10 110.523 1.50 +JLJ C42 C41 H11 110.523 1.50 +JLJ H10 C41 H11 108.484 1.50 +JLJ C41 C42 C43 126.240 1.50 +JLJ C41 C42 H12 116.827 1.82 +JLJ C43 C42 H12 116.933 1.50 +JLJ C42 C43 C45 122.671 1.75 +JLJ C42 C43 C44 122.671 1.75 +JLJ C45 C43 C44 114.659 1.50 +JLJ C43 C44 H13 109.631 1.50 +JLJ C43 C44 H14 109.631 1.50 +JLJ C43 C44 H15 109.631 1.50 +JLJ H13 C44 H14 109.310 2.16 +JLJ H13 C44 H15 109.310 2.16 +JLJ H14 C44 H15 109.310 2.16 +JLJ C43 C45 H16 109.631 1.50 +JLJ C43 C45 H17 109.631 1.50 +JLJ C43 C45 H18 109.631 1.50 +JLJ H16 C45 H17 109.310 2.16 +JLJ H16 C45 H18 109.310 2.16 +JLJ H17 C45 H18 109.310 2.16 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -199,87 +247,107 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JLJ const_36 N19 C11 N12 C13 180.000 10.0 2 -JLJ const_sp2_sp2_2 N19 C11 N16 C15 180.000 5.0 2 -JLJ sp2_sp2_1 N16 C11 N19 C23 180.000 5.0 2 -JLJ const_33 O26 C21 C22 C23 180.000 10.0 2 -JLJ sp2_sp2_11 C20 C21 O26 C41 180.000 5.0 2 -JLJ const_28 C21 C22 C23 N19 180.000 10.0 2 -JLJ const_25 N19 C23 C24 C25 180.000 10.0 2 -JLJ const_19 C23 C24 C25 C20 0.000 10.0 2 -JLJ sp3_sp3_5 C42 C41 O26 C21 180.000 10.0 3 -JLJ sp2_sp3_2 C43 C42 C41 O26 120.000 10.0 6 -JLJ sp2_sp2_13 C41 C42 C43 C45 180.000 5.0 2 -JLJ const_14 O17 C13 N12 C11 180.000 10.0 2 -JLJ sp2_sp3_13 C42 C43 C44 H13 0.000 10.0 6 -JLJ sp2_sp3_7 C42 C43 C45 H16 0.000 10.0 6 -JLJ const_11 O17 C13 C14 C15 180.000 10.0 2 -JLJ sp2_sp2_9 C14 C13 O17 C18 180.000 5.0 2 -JLJ const_sp2_sp2_5 C13 C14 C15 N16 0.000 5.0 2 -JLJ const_sp2_sp2_3 C14 C15 N16 C11 0.000 5.0 2 -JLJ sp3_sp3_2 H3 C18 O17 C13 -60.000 10.0 3 -JLJ sp2_sp2_5 C24 C23 N19 C11 180.000 5.0 2 -JLJ const_40 C28 C20 C21 O26 0.000 10.0 2 -JLJ const_17 C28 C20 C25 C24 180.000 10.0 2 -JLJ other_tor_1 N27 C28 C20 C25 90.000 10.0 1 +JLJ const_0 N19 C11 N12 C13 180.000 0.0 1 +JLJ const_1 N19 C11 N16 C15 180.000 0.0 1 +JLJ sp2_sp2_1 N16 C11 N19 C23 180.000 5.0 2 +JLJ const_2 O26 C21 C22 C23 180.000 0.0 1 +JLJ sp2_sp2_2 C20 C21 O26 C41 180.000 5.0 2 +JLJ const_3 C21 C22 C23 N19 180.000 0.0 1 +JLJ const_4 N19 C23 C24 C25 180.000 0.0 1 +JLJ const_5 C23 C24 C25 C20 0.000 0.0 1 +JLJ sp2_sp3_1 C42 C41 O26 C21 180.000 20.0 3 +JLJ sp2_sp3_2 C43 C42 C41 O26 120.000 20.0 6 +JLJ sp2_sp2_3 C41 C42 C43 C45 180.000 5.0 2 +JLJ const_6 O17 C13 N12 C11 180.000 0.0 1 +JLJ sp2_sp3_3 C42 C43 C44 H13 0.000 20.0 6 +JLJ sp2_sp3_4 C42 C43 C45 H16 0.000 20.0 6 +JLJ const_7 O17 C13 C14 C15 180.000 0.0 1 +JLJ sp2_sp2_4 C14 C13 O17 C18 180.000 5.0 2 +JLJ const_8 C13 C14 C15 N16 0.000 0.0 1 +JLJ const_9 C14 C15 N16 C11 0.000 0.0 1 +JLJ sp2_sp3_5 H3 C18 O17 C13 -60.000 20.0 3 +JLJ sp2_sp2_5 C24 C23 N19 C11 180.000 5.0 2 +JLJ const_10 C28 C20 C21 O26 0.000 0.0 1 +JLJ const_11 C28 C20 C25 C24 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JLJ plan-1 C11 0.020 -JLJ plan-1 C13 0.020 -JLJ plan-1 C14 0.020 -JLJ plan-1 C15 0.020 -JLJ plan-1 H1 0.020 -JLJ plan-1 H2 0.020 -JLJ plan-1 N12 0.020 -JLJ plan-1 N16 0.020 -JLJ plan-1 N19 0.020 -JLJ plan-1 O17 0.020 -JLJ plan-2 C20 0.020 -JLJ plan-2 C21 0.020 -JLJ plan-2 C22 0.020 -JLJ plan-2 C23 0.020 -JLJ plan-2 C24 0.020 -JLJ plan-2 C25 0.020 -JLJ plan-2 C28 0.020 -JLJ plan-2 H7 0.020 -JLJ plan-2 H8 0.020 -JLJ plan-2 H9 0.020 -JLJ plan-2 N19 0.020 -JLJ plan-2 O26 0.020 -JLJ plan-3 C11 0.020 -JLJ plan-3 C23 0.020 -JLJ plan-3 H6 0.020 -JLJ plan-3 N19 0.020 -JLJ plan-4 C41 0.020 -JLJ plan-4 C42 0.020 -JLJ plan-4 C43 0.020 -JLJ plan-4 H12 0.020 -JLJ plan-5 C42 0.020 -JLJ plan-5 C43 0.020 -JLJ plan-5 C44 0.020 -JLJ plan-5 C45 0.020 +JLJ plan-1 C11 0.020 +JLJ plan-1 C13 0.020 +JLJ plan-1 C14 0.020 +JLJ plan-1 C15 0.020 +JLJ plan-1 H1 0.020 +JLJ plan-1 H2 0.020 +JLJ plan-1 N12 0.020 +JLJ plan-1 N16 0.020 +JLJ plan-1 N19 0.020 +JLJ plan-1 O17 0.020 +JLJ plan-2 C20 0.020 +JLJ plan-2 C21 0.020 +JLJ plan-2 C22 0.020 +JLJ plan-2 C23 0.020 +JLJ plan-2 C24 0.020 +JLJ plan-2 C25 0.020 +JLJ plan-2 C28 0.020 +JLJ plan-2 H7 0.020 +JLJ plan-2 H8 0.020 +JLJ plan-2 H9 0.020 +JLJ plan-2 N19 0.020 +JLJ plan-2 O26 0.020 +JLJ plan-3 C11 0.020 +JLJ plan-3 C23 0.020 +JLJ plan-3 H6 0.020 +JLJ plan-3 N19 0.020 +JLJ plan-4 C41 0.020 +JLJ plan-4 C42 0.020 +JLJ plan-4 C43 0.020 +JLJ plan-4 H12 0.020 +JLJ plan-5 C42 0.020 +JLJ plan-5 C43 0.020 +JLJ plan-5 C44 0.020 +JLJ plan-5 C45 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JLJ ring-1 C11 YES +JLJ ring-1 N12 YES +JLJ ring-1 C13 YES +JLJ ring-1 C14 YES +JLJ ring-1 C15 YES +JLJ ring-1 N16 YES +JLJ ring-2 C20 YES +JLJ ring-2 C21 YES +JLJ ring-2 C22 YES +JLJ ring-2 C23 YES +JLJ ring-2 C24 YES +JLJ ring-2 C25 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JLJ SMILES ACDLabs 12.01 N#Cc1ccc(cc1OC\C=C(/C)C)Nc2nc(OC)ccn2 -JLJ InChI InChI 1.03 InChI=1S/C17H18N4O2/c1-12(2)7-9-23-15-10-14(5-4-13(15)11-18)20-17-19-8-6-16(21-17)22-3/h4-8,10H,9H2,1-3H3,(H,19,20,21) -JLJ InChIKey InChI 1.03 VFPQRVJYEMSZLR-UHFFFAOYSA-N -JLJ SMILES_CANONICAL CACTVS 3.370 COc1ccnc(Nc2ccc(C#N)c(OCC=C(C)C)c2)n1 -JLJ SMILES CACTVS 3.370 COc1ccnc(Nc2ccc(C#N)c(OCC=C(C)C)c2)n1 -JLJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CC(=CCOc1cc(ccc1C#N)Nc2nccc(n2)OC)C -JLJ SMILES "OpenEye OEToolkits" 1.7.6 CC(=CCOc1cc(ccc1C#N)Nc2nccc(n2)OC)C +JLJ SMILES ACDLabs 12.01 "N#Cc1ccc(cc1OC\C=C(/C)C)Nc2nc(OC)ccn2" +JLJ InChI InChI 1.03 "InChI=1S/C17H18N4O2/c1-12(2)7-9-23-15-10-14(5-4-13(15)11-18)20-17-19-8-6-16(21-17)22-3/h4-8,10H,9H2,1-3H3,(H,19,20,21)" +JLJ InChIKey InChI 1.03 VFPQRVJYEMSZLR-UHFFFAOYSA-N +JLJ SMILES_CANONICAL CACTVS 3.370 "COc1ccnc(Nc2ccc(C#N)c(OCC=C(C)C)c2)n1" +JLJ SMILES CACTVS 3.370 "COc1ccnc(Nc2ccc(C#N)c(OCC=C(C)C)c2)n1" +JLJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=CCOc1cc(ccc1C#N)Nc2nccc(n2)OC)C" +JLJ SMILES "OpenEye OEToolkits" 1.7.6 "CC(=CCOc1cc(ccc1C#N)Nc2nccc(n2)OC)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JLJ acedrg 243 "dictionary generator" -JLJ acedrg_database 11 "data source" -JLJ rdkit 2017.03.2 "Chemoinformatics tool" -JLJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JLJ acedrg 326 "dictionary generator" +JLJ acedrg_database 12 "data source" +JLJ rdkit 2023.03.3 "Chemoinformatics tool" +JLJ servalcat 0.4.120 'optimization tool' diff --git a/j/JMD.cif b/j/JMD.cif index 38da05041..0a8b38b62 100644 --- a/j/JMD.cif +++ b/j/JMD.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,69 +7,96 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JMD JMD 4-(2-hydroxyethyl)benzonitrile NON-POLYMER 20 11 . -# +JMD JMD "4-(2-hydroxyethyl)benzonitrile" NON-POLYMER 20 11 . + data_comp_JMD -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JMD C10 C CSP 0 25.519 -25.664 -26.336 -JMD O01 O OH1 0 18.777 -22.607 -23.649 -JMD C02 C CH2 0 19.811 -23.335 -24.300 -JMD C03 C CH2 0 21.173 -22.804 -23.907 -JMD C04 C CR6 0 22.317 -23.559 -24.540 -JMD C05 C CR16 0 22.613 -23.402 -25.889 -JMD C06 C CR16 0 23.650 -24.082 -26.479 -JMD C07 C CR6 0 24.428 -24.949 -25.723 -JMD C08 C CR16 0 24.154 -25.123 -24.373 -JMD C09 C CR16 0 23.103 -24.429 -23.793 -JMD N11 N NSP 0 26.405 -26.217 -26.819 -JMD H011 H H 0 18.029 -22.899 -23.916 -JMD H021 H H 0 19.698 -23.261 -25.270 -JMD H022 H H 0 19.745 -24.281 -24.056 -JMD H032 H H 0 21.259 -22.848 -22.935 -JMD H031 H H 0 21.230 -21.864 -24.167 -JMD H051 H H 0 22.089 -22.816 -26.410 -JMD H061 H H 0 23.830 -23.958 -27.394 -JMD H081 H H 0 24.675 -25.707 -23.851 -JMD H091 H H 0 22.917 -24.549 -22.876 +JMD C10 C1 C CSP 0 -3.604 1.385 0.205 +JMD O01 O1 O OH1 0 2.698 -0.212 1.452 +JMD C02 C2 C CH2 0 2.365 -1.199 0.481 +JMD C03 C3 C CH2 0 1.726 -0.552 -0.730 +JMD C04 C4 C CR6 0 0.317 -0.038 -0.481 +JMD C05 C5 C CR16 0 -0.792 -0.851 -0.695 +JMD C06 C6 C CR16 0 -2.067 -0.395 -0.473 +JMD C07 C7 C CR6 0 -2.268 0.902 -0.029 +JMD C08 C8 C CR16 0 -1.182 1.734 0.191 +JMD C09 C9 C CR16 0 0.097 1.262 -0.036 +JMD N11 N1 N NSP 0 -4.665 1.768 0.390 +JMD H011 H011 H H 0 3.053 -0.596 2.118 +JMD H021 H021 H H 0 1.744 -1.847 0.874 +JMD H022 H022 H H 0 3.176 -1.677 0.210 +JMD H032 H032 H H 0 2.290 0.193 -1.023 +JMD H031 H031 H H 0 1.703 -1.205 -1.460 +JMD H051 H051 H H 0 -0.663 -1.736 -0.998 +JMD H061 H061 H H 0 -2.803 -0.966 -0.625 +JMD H081 H081 H H 0 -1.311 2.617 0.494 +JMD H091 H091 H H 0 0.835 1.830 0.115 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JMD C10 C(C[6a]C[6a]2)(N) +JMD O01 O(CCHH)(H) +JMD C02 C(CC[6a]HH)(OH)(H)2 +JMD C03 C(C[6a]C[6a]2)(CHHO)(H)2 +JMD C04 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +JMD C05 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +JMD C06 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +JMD C07 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +JMD C08 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +JMD C09 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +JMD N11 N(CC[6a]) +JMD H011 H(OC) +JMD H021 H(CCHO) +JMD H022 H(CCHO) +JMD H032 H(CC[6a]CH) +JMD H031 H(CC[6a]CH) +JMD H051 H(C[6a]C[6a]2) +JMD H061 H(C[6a]C[6a]2) +JMD H081 H(C[6a]C[6a]2) +JMD H091 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JMD C10 N11 TRIPLE n 1.149 0.0200 1.149 0.0200 -JMD C05 C06 SINGLE y 1.369 0.0100 1.369 0.0100 -JMD C06 C07 DOUBLE y 1.386 0.0100 1.386 0.0100 -JMD C10 C07 SINGLE n 1.441 0.0112 1.441 0.0112 -JMD C04 C05 DOUBLE y 1.385 0.0110 1.385 0.0110 -JMD C07 C08 SINGLE y 1.386 0.0100 1.386 0.0100 -JMD C04 C09 SINGLE y 1.385 0.0110 1.385 0.0110 -JMD C03 C04 SINGLE n 1.509 0.0100 1.509 0.0100 -JMD C08 C09 DOUBLE y 1.383 0.0100 1.383 0.0100 -JMD O01 C02 SINGLE n 1.423 0.0152 1.423 0.0152 -JMD C02 C03 SINGLE n 1.513 0.0100 1.513 0.0100 -JMD O01 H011 SINGLE n 0.970 0.0120 0.846 0.0200 -JMD C02 H021 SINGLE n 1.089 0.0100 0.979 0.0101 -JMD C02 H022 SINGLE n 1.089 0.0100 0.979 0.0101 -JMD C03 H032 SINGLE n 1.089 0.0100 0.977 0.0121 -JMD C03 H031 SINGLE n 1.089 0.0100 0.977 0.0121 -JMD C05 H051 SINGLE n 1.082 0.0130 0.943 0.0173 -JMD C06 H061 SINGLE n 1.082 0.0130 0.941 0.0168 -JMD C08 H081 SINGLE n 1.082 0.0130 0.941 0.0168 -JMD C09 H091 SINGLE n 1.082 0.0130 0.943 0.0173 +JMD C10 N11 TRIPLE n 1.143 0.0104 1.143 0.0104 +JMD C05 C06 SINGLE y 1.372 0.0100 1.372 0.0100 +JMD C06 C07 DOUBLE y 1.386 0.0113 1.386 0.0113 +JMD C10 C07 SINGLE n 1.440 0.0107 1.440 0.0107 +JMD C04 C05 DOUBLE y 1.390 0.0116 1.390 0.0116 +JMD C07 C08 SINGLE y 1.386 0.0113 1.386 0.0113 +JMD C04 C09 SINGLE y 1.390 0.0116 1.390 0.0116 +JMD C03 C04 SINGLE n 1.515 0.0135 1.515 0.0135 +JMD C08 C09 DOUBLE y 1.382 0.0100 1.382 0.0100 +JMD O01 C02 SINGLE n 1.424 0.0129 1.424 0.0129 +JMD C02 C03 SINGLE n 1.514 0.0100 1.514 0.0100 +JMD O01 H011 SINGLE n 0.972 0.0180 0.846 0.0200 +JMD C02 H021 SINGLE n 1.092 0.0100 0.980 0.0113 +JMD C02 H022 SINGLE n 1.092 0.0100 0.980 0.0113 +JMD C03 H032 SINGLE n 1.092 0.0100 0.979 0.0139 +JMD C03 H031 SINGLE n 1.092 0.0100 0.979 0.0139 +JMD C05 H051 SINGLE n 1.085 0.0150 0.944 0.0143 +JMD C06 H061 SINGLE n 1.085 0.0150 0.943 0.0163 +JMD C08 H081 SINGLE n 1.085 0.0150 0.943 0.0163 +JMD C09 H091 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -78,38 +104,39 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JMD N11 C10 C07 177.968 1.50 -JMD C02 O01 H011 108.726 2.19 -JMD O01 C02 C03 110.820 2.53 -JMD O01 C02 H021 109.298 1.50 -JMD O01 C02 H022 109.298 1.50 -JMD C03 C02 H021 109.559 1.50 -JMD C03 C02 H022 109.559 1.50 -JMD H021 C02 H022 108.208 1.50 -JMD C04 C03 C02 113.535 1.73 -JMD C04 C03 H032 109.076 1.50 -JMD C04 C03 H031 109.076 1.50 -JMD C02 C03 H032 108.860 1.50 -JMD C02 C03 H031 108.860 1.50 -JMD H032 C03 H031 107.679 1.50 -JMD C05 C04 C09 117.969 1.50 -JMD C05 C04 C03 121.016 1.50 -JMD C09 C04 C03 121.016 1.50 -JMD C06 C05 C04 121.153 1.50 -JMD C06 C05 H051 119.498 1.50 -JMD C04 C05 H051 119.348 1.50 -JMD C05 C06 C07 119.818 1.50 -JMD C05 C06 H061 119.828 1.50 -JMD C07 C06 H061 120.354 1.50 -JMD C06 C07 C10 119.956 1.50 -JMD C06 C07 C08 120.088 1.50 -JMD C10 C07 C08 119.956 1.50 -JMD C07 C08 C09 119.818 1.50 -JMD C07 C08 H081 120.354 1.50 -JMD C09 C08 H081 119.828 1.50 -JMD C04 C09 C08 121.153 1.50 -JMD C04 C09 H091 119.348 1.50 -JMD C08 C09 H091 119.498 1.50 +JMD N11 C10 C07 180.000 3.00 +JMD C02 O01 H011 108.657 3.00 +JMD O01 C02 C03 110.409 3.00 +JMD O01 C02 H021 109.465 1.50 +JMD O01 C02 H022 109.465 1.50 +JMD C03 C02 H021 109.646 1.50 +JMD C03 C02 H022 109.646 1.50 +JMD H021 C02 H022 108.235 1.50 +JMD C04 C03 C02 113.223 3.00 +JMD C04 C03 H032 108.958 1.50 +JMD C04 C03 H031 108.958 1.50 +JMD C02 C03 H032 108.927 1.50 +JMD C02 C03 H031 108.927 1.50 +JMD H032 C03 H031 107.610 1.50 +JMD C05 C04 C09 118.036 1.50 +JMD C05 C04 C03 120.982 1.50 +JMD C09 C04 C03 120.982 1.50 +JMD C06 C05 C04 121.181 1.50 +JMD C06 C05 H051 119.485 1.50 +JMD C04 C05 H051 119.334 1.50 +JMD C05 C06 C07 119.760 1.50 +JMD C05 C06 H061 119.882 1.50 +JMD C07 C06 H061 120.359 1.50 +JMD C06 C07 C10 119.958 1.50 +JMD C06 C07 C08 120.083 1.50 +JMD C10 C07 C08 119.958 1.50 +JMD C07 C08 C09 119.760 1.50 +JMD C07 C08 H081 120.359 1.50 +JMD C09 C08 H081 119.882 1.50 +JMD C04 C09 C08 121.181 1.50 +JMD C04 C09 H091 119.334 1.50 +JMD C08 C09 H091 119.485 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -120,52 +147,66 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JMD other_tor_1 N11 C10 C07 C06 90.000 10.0 1 -JMD sp3_sp3_1 C03 C02 O01 H011 180.000 10.0 3 -JMD sp3_sp3_4 O01 C02 C03 C04 180.000 10.0 3 -JMD sp2_sp3_2 C05 C04 C03 C02 -90.000 10.0 6 -JMD const_sp2_sp2_3 C03 C04 C05 C06 180.000 5.0 2 -JMD const_23 C03 C04 C09 C08 180.000 10.0 2 -JMD const_sp2_sp2_5 C04 C05 C06 C07 0.000 5.0 2 -JMD const_10 C05 C06 C07 C10 180.000 10.0 2 -JMD const_15 C10 C07 C08 C09 180.000 10.0 2 -JMD const_17 C07 C08 C09 C04 0.000 10.0 2 +JMD sp3_sp3_1 C03 C02 O01 H011 180.000 10.0 3 +JMD sp3_sp3_2 O01 C02 C03 C04 180.000 10.0 3 +JMD sp2_sp3_1 C05 C04 C03 C02 -90.000 20.0 6 +JMD const_0 C03 C04 C05 C06 180.000 0.0 1 +JMD const_1 C03 C04 C09 C08 180.000 0.0 1 +JMD const_2 C04 C05 C06 C07 0.000 0.0 1 +JMD const_3 C05 C06 C07 C10 180.000 0.0 1 +JMD const_4 C10 C07 C08 C09 180.000 0.0 1 +JMD const_5 C07 C08 C09 C04 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JMD plan-1 C03 0.020 -JMD plan-1 C04 0.020 -JMD plan-1 C05 0.020 -JMD plan-1 C06 0.020 -JMD plan-1 C07 0.020 -JMD plan-1 C08 0.020 -JMD plan-1 C09 0.020 -JMD plan-1 C10 0.020 -JMD plan-1 H051 0.020 -JMD plan-1 H061 0.020 -JMD plan-1 H081 0.020 -JMD plan-1 H091 0.020 +JMD plan-1 C03 0.020 +JMD plan-1 C04 0.020 +JMD plan-1 C05 0.020 +JMD plan-1 C06 0.020 +JMD plan-1 C07 0.020 +JMD plan-1 C08 0.020 +JMD plan-1 C09 0.020 +JMD plan-1 C10 0.020 +JMD plan-1 H051 0.020 +JMD plan-1 H061 0.020 +JMD plan-1 H081 0.020 +JMD plan-1 H091 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JMD ring-1 C04 YES +JMD ring-1 C05 YES +JMD ring-1 C06 YES +JMD ring-1 C07 YES +JMD ring-1 C08 YES +JMD ring-1 C09 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JMD SMILES ACDLabs 12.01 C(c1ccc(CCO)cc1)#N -JMD InChI InChI 1.03 InChI=1S/C9H9NO/c10-7-9-3-1-8(2-4-9)5-6-11/h1-4,11H,5-6H2 -JMD InChIKey InChI 1.03 RBSJBNYPTGMZIH-UHFFFAOYSA-N -JMD SMILES_CANONICAL CACTVS 3.385 OCCc1ccc(cc1)C#N -JMD SMILES CACTVS 3.385 OCCc1ccc(cc1)C#N -JMD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc(ccc1CCO)C#N -JMD SMILES "OpenEye OEToolkits" 2.0.6 c1cc(ccc1CCO)C#N +JMD SMILES ACDLabs 12.01 "C(c1ccc(CCO)cc1)#N" +JMD InChI InChI 1.03 "InChI=1S/C9H9NO/c10-7-9-3-1-8(2-4-9)5-6-11/h1-4,11H,5-6H2" +JMD InChIKey InChI 1.03 RBSJBNYPTGMZIH-UHFFFAOYSA-N +JMD SMILES_CANONICAL CACTVS 3.385 "OCCc1ccc(cc1)C#N" +JMD SMILES CACTVS 3.385 "OCCc1ccc(cc1)C#N" +JMD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CCO)C#N" +JMD SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CCO)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JMD acedrg 243 "dictionary generator" -JMD acedrg_database 11 "data source" -JMD rdkit 2017.03.2 "Chemoinformatics tool" -JMD refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JMD acedrg 326 "dictionary generator" +JMD acedrg_database 12 "data source" +JMD rdkit 2023.03.3 "Chemoinformatics tool" +JMD servalcat 0.4.120 'optimization tool' diff --git a/j/JMN.cif b/j/JMN.cif index fdf126440..5953acf93 100644 --- a/j/JMN.cif +++ b/j/JMN.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,110 +7,157 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JMN JMN (3~{S},4~{S})-4-(3,4-dimethylphenoxy)-1-prop-2-ynyl-piperidin-3-ol NON-POLYMER 40 19 . -# +JMN JMN "(3~{S},4~{S})-4-(3,4-dimethylphenoxy)-1-prop-2-ynyl-piperidin-3-ol" NON-POLYMER 40 19 . + data_comp_JMN -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JMN C1 C CH1 0 -16.658 -18.278 -22.331 -JMN C3 C CH1 0 -15.193 -17.868 -22.440 -JMN O2 O O2 0 -16.715 -19.715 -22.155 -JMN C12 C CR6 0 -16.241 -21.381 -25.442 -JMN C13 C CR16 0 -16.652 -22.975 -23.688 -JMN C14 C CH2 0 -14.379 -17.381 -18.795 -JMN C15 C CR6 0 -16.398 -22.715 -25.029 -JMN C16 C CH3 0 -15.963 -21.030 -26.892 -JMN C17 C CSP 0 -13.249 -16.447 -18.778 -JMN C18 C CH3 0 -16.296 -23.861 -26.017 -JMN C19 C CSP 0 -12.322 -15.721 -18.715 -JMN C4 C CH2 0 -17.331 -17.614 -21.147 -JMN C5 C CR6 0 -16.600 -20.642 -23.159 -JMN C6 C CH2 0 -14.480 -18.088 -21.119 -JMN O7 O OH1 0 -15.103 -16.494 -22.805 -JMN C8 C CH2 0 -16.519 -17.814 -19.877 -JMN C9 C CR16 0 -16.343 -20.353 -24.496 -JMN C10 C CR16 0 -16.753 -21.959 -22.750 -JMN N11 N NT 0 -15.138 -17.336 -20.041 -JMN H1 H H 0 -17.129 -18.020 -23.150 -JMN H2 H H 0 -14.758 -18.405 -23.131 -JMN H3 H H 0 -16.758 -23.869 -23.406 -JMN H4 H H 0 -14.970 -17.170 -18.036 -JMN H5 H H 0 -14.040 -18.295 -18.649 -JMN H6 H H 0 -15.913 -20.066 -26.996 -JMN H7 H H 0 -16.677 -21.376 -27.452 -JMN H8 H H 0 -15.120 -21.426 -27.166 -JMN H9 H H 0 -16.451 -24.704 -25.562 -JMN H10 H H 0 -15.409 -23.869 -26.413 -JMN H11 H H 0 -16.959 -23.746 -26.716 -JMN H12 H H 0 -11.599 -15.108 -18.645 -JMN H13 H H 0 -18.229 -17.996 -21.028 -JMN H14 H H 0 -17.430 -16.653 -21.327 -JMN H15 H H 0 -13.544 -17.787 -21.208 -JMN H16 H H 0 -14.488 -19.051 -20.899 -JMN H17 H H 0 -14.311 -16.346 -23.047 -JMN H18 H H 0 -16.507 -18.758 -19.644 -JMN H19 H H 0 -16.946 -17.330 -19.148 -JMN H20 H H 0 -16.236 -19.459 -24.782 -JMN H21 H H 0 -16.926 -22.162 -21.846 +JMN C1 C1 C CH1 0 -16.563 -18.323 -22.309 +JMN C3 C2 C CH1 0 -15.108 -17.856 -22.401 +JMN O2 O1 O O 0 -16.599 -19.777 -22.201 +JMN C12 C3 C CR6 0 -16.655 -21.430 -25.547 +JMN C13 C4 C CR16 0 -16.642 -22.984 -23.713 +JMN C14 C5 C CH2 0 -14.405 -17.229 -18.663 +JMN C15 C6 C CR6 0 -16.661 -22.760 -25.085 +JMN C16 C7 C CH3 0 -16.676 -21.072 -27.029 +JMN C17 C8 C CSP 0 -13.238 -16.329 -18.632 +JMN C18 C9 C CH3 0 -16.678 -23.954 -26.031 +JMN C19 C10 C CSP 0 -12.305 -15.613 -18.608 +JMN C4 C11 C CH2 0 -17.295 -17.731 -21.109 +JMN C5 C12 C CR6 0 -16.623 -20.642 -23.249 +JMN C6 C13 C CH2 0 -14.391 -17.968 -21.029 +JMN O7 O2 O OH1 0 -15.059 -16.502 -22.859 +JMN C8 C14 C CH2 0 -16.523 -17.825 -19.797 +JMN C9 C15 C CR16 0 -16.636 -20.388 -24.616 +JMN C10 C16 C CR16 0 -16.623 -21.949 -22.798 +JMN N11 N1 N N30 0 -15.136 -17.269 -19.944 +JMN H1 H1 H H 0 -17.037 -18.040 -23.126 +JMN H2 H2 H H 0 -14.630 -18.421 -23.059 +JMN H3 H3 H H 0 -16.643 -23.873 -23.395 +JMN H4 H4 H H 0 -14.114 -18.138 -18.426 +JMN H5 H5 H H 0 -15.019 -16.957 -17.946 +JMN H6 H6 H H 0 -16.728 -20.108 -27.141 +JMN H7 H7 H H 0 -17.451 -21.476 -27.455 +JMN H8 H8 H H 0 -15.865 -21.396 -27.457 +JMN H9 H9 H H 0 -16.623 -24.783 -25.525 +JMN H10 H10 H H 0 -15.917 -23.909 -26.634 +JMN H11 H11 H H 0 -17.502 -23.953 -26.547 +JMN H12 H12 H H 0 -11.549 -15.033 -18.588 +JMN H13 H13 H H 0 -18.160 -18.189 -21.006 +JMN H14 H14 H H 0 -17.500 -16.787 -21.295 +JMN H15 H15 H H 0 -13.488 -17.576 -21.119 +JMN H16 H16 H H 0 -14.283 -18.924 -20.799 +JMN H17 H17 H H 0 -14.269 -16.303 -23.077 +JMN H18 H18 H H 0 -16.476 -18.758 -19.513 +JMN H19 H19 H H 0 -17.004 -17.325 -19.112 +JMN H20 H20 H H 0 -16.635 -19.500 -24.938 +JMN H21 H21 H H 0 -16.611 -22.134 -21.874 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JMN C1 C[6](C[6]C[6]HH)(C[6]C[6]HO)(OC[6a])(H){1|N<3>,4|H<1>} +JMN C3 C[6](C[6]C[6]HO)(C[6]N[6]HH)(OH)(H){2|C<4>,2|H<1>} +JMN O2 O(C[6a]C[6a]2)(C[6]C[6]2H) +JMN C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<3>,1|H<1>,1|O<2>} +JMN C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|O<2>} +JMN C14 C(N[6]C[6]2)(CC)(H)2 +JMN C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<3>,2|H<1>} +JMN C16 C(C[6a]C[6a]2)(H)3 +JMN C17 C(CN[6]HH)(CH) +JMN C18 C(C[6a]C[6a]2)(H)3 +JMN C19 C(CC)(H) +JMN C4 C[6](C[6]C[6]HO)(C[6]N[6]HH)(H)2{1|H<1>,1|O<2>,2|C<4>} +JMN C5 C[6a](C[6a]C[6a]H)2(OC[6]){1|C<3>,1|C<4>,1|H<1>} +JMN C6 C[6](C[6]C[6]HO)(N[6]C[6]C)(H)2{1|C<4>,1|O<2>,3|H<1>} +JMN O7 O(C[6]C[6]2H)(H) +JMN C8 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|O<2>,3|H<1>} +JMN C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +JMN C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +JMN N11 N[6](C[6]C[6]HH)2(CCHH){1|C<4>,1|O<2>,3|H<1>} +JMN H1 H(C[6]C[6]2O) +JMN H2 H(C[6]C[6]2O) +JMN H3 H(C[6a]C[6a]2) +JMN H4 H(CN[6]CH) +JMN H5 H(CN[6]CH) +JMN H6 H(CC[6a]HH) +JMN H7 H(CC[6a]HH) +JMN H8 H(CC[6a]HH) +JMN H9 H(CC[6a]HH) +JMN H10 H(CC[6a]HH) +JMN H11 H(CC[6a]HH) +JMN H12 H(CC) +JMN H13 H(C[6]C[6]2H) +JMN H14 H(C[6]C[6]2H) +JMN H15 H(C[6]C[6]N[6]H) +JMN H16 H(C[6]C[6]N[6]H) +JMN H17 H(OC[6]) +JMN H18 H(C[6]C[6]N[6]H) +JMN H19 H(C[6]C[6]N[6]H) +JMN H20 H(C[6a]C[6a]2) +JMN H21 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JMN C12 C16 SINGLE n 1.510 0.0199 1.510 0.0199 -JMN C15 C18 SINGLE n 1.510 0.0199 1.510 0.0199 -JMN C12 C15 DOUBLE y 1.399 0.0100 1.399 0.0100 -JMN C12 C9 SINGLE y 1.395 0.0118 1.395 0.0118 -JMN C13 C15 SINGLE y 1.385 0.0100 1.385 0.0100 -JMN C5 C9 DOUBLE y 1.387 0.0100 1.387 0.0100 -JMN C13 C10 DOUBLE y 1.383 0.0100 1.383 0.0100 -JMN C5 C10 SINGLE y 1.384 0.0107 1.384 0.0107 -JMN O2 C5 SINGLE n 1.362 0.0148 1.362 0.0148 -JMN C1 O2 SINGLE n 1.446 0.0100 1.446 0.0100 -JMN C1 C3 SINGLE n 1.522 0.0100 1.522 0.0100 -JMN C1 C4 SINGLE n 1.513 0.0100 1.513 0.0100 -JMN C3 O7 SINGLE n 1.424 0.0100 1.424 0.0100 -JMN C3 C6 SINGLE n 1.512 0.0125 1.512 0.0125 -JMN C4 C8 SINGLE n 1.516 0.0166 1.516 0.0166 -JMN C6 N11 SINGLE n 1.466 0.0100 1.466 0.0100 -JMN C8 N11 SINGLE n 1.466 0.0100 1.466 0.0100 -JMN C14 N11 SINGLE n 1.456 0.0100 1.456 0.0100 -JMN C14 C17 SINGLE n 1.466 0.0100 1.466 0.0100 -JMN C17 C19 TRIPLE n 1.177 0.0110 1.177 0.0110 -JMN C1 H1 SINGLE n 1.089 0.0100 0.980 0.0100 -JMN C3 H2 SINGLE n 1.089 0.0100 0.978 0.0167 -JMN C13 H3 SINGLE n 1.082 0.0130 0.943 0.0173 -JMN C14 H4 SINGLE n 1.089 0.0100 0.984 0.0200 -JMN C14 H5 SINGLE n 1.089 0.0100 0.984 0.0200 -JMN C16 H6 SINGLE n 1.089 0.0100 0.971 0.0135 -JMN C16 H7 SINGLE n 1.089 0.0100 0.971 0.0135 -JMN C16 H8 SINGLE n 1.089 0.0100 0.971 0.0135 -JMN C18 H9 SINGLE n 1.089 0.0100 0.971 0.0135 -JMN C18 H10 SINGLE n 1.089 0.0100 0.971 0.0135 -JMN C18 H11 SINGLE n 1.089 0.0100 0.971 0.0135 -JMN C19 H12 SINGLE n 1.048 0.0100 0.950 0.0200 -JMN C4 H13 SINGLE n 1.089 0.0100 0.983 0.0114 -JMN C4 H14 SINGLE n 1.089 0.0100 0.983 0.0114 -JMN C6 H15 SINGLE n 1.089 0.0100 0.988 0.0123 -JMN C6 H16 SINGLE n 1.089 0.0100 0.988 0.0123 -JMN O7 H17 SINGLE n 0.970 0.0120 0.841 0.0200 -JMN C8 H18 SINGLE n 1.089 0.0100 0.973 0.0129 -JMN C8 H19 SINGLE n 1.089 0.0100 0.973 0.0129 -JMN C9 H20 SINGLE n 1.082 0.0130 0.945 0.0164 -JMN C10 H21 SINGLE n 1.082 0.0130 0.943 0.0169 +JMN C12 C16 SINGLE n 1.510 0.0159 1.510 0.0159 +JMN C15 C18 SINGLE n 1.510 0.0159 1.510 0.0159 +JMN C12 C15 DOUBLE y 1.397 0.0127 1.397 0.0127 +JMN C12 C9 SINGLE y 1.395 0.0102 1.395 0.0102 +JMN C13 C15 SINGLE y 1.388 0.0108 1.388 0.0108 +JMN C5 C9 DOUBLE y 1.384 0.0113 1.384 0.0113 +JMN C13 C10 DOUBLE y 1.383 0.0100 1.383 0.0100 +JMN C5 C10 SINGLE y 1.384 0.0100 1.384 0.0100 +JMN O2 C5 SINGLE n 1.349 0.0100 1.349 0.0100 +JMN C1 O2 SINGLE n 1.448 0.0115 1.448 0.0115 +JMN C1 C3 SINGLE n 1.522 0.0100 1.522 0.0100 +JMN C1 C4 SINGLE n 1.518 0.0100 1.518 0.0100 +JMN C3 O7 SINGLE n 1.428 0.0100 1.428 0.0100 +JMN C3 C6 SINGLE n 1.522 0.0200 1.522 0.0200 +JMN C4 C8 SINGLE n 1.520 0.0101 1.520 0.0101 +JMN C6 N11 SINGLE n 1.465 0.0134 1.465 0.0134 +JMN C8 N11 SINGLE n 1.463 0.0169 1.463 0.0169 +JMN C14 N11 SINGLE n 1.462 0.0100 1.462 0.0100 +JMN C14 C17 SINGLE n 1.471 0.0141 1.471 0.0141 +JMN C17 C19 TRIPLE n 1.177 0.0139 1.177 0.0139 +JMN C1 H1 SINGLE n 1.092 0.0100 0.987 0.0200 +JMN C3 H2 SINGLE n 1.092 0.0100 0.991 0.0158 +JMN C13 H3 SINGLE n 1.085 0.0150 0.944 0.0143 +JMN C14 H4 SINGLE n 1.092 0.0100 0.981 0.0158 +JMN C14 H5 SINGLE n 1.092 0.0100 0.981 0.0158 +JMN C16 H6 SINGLE n 1.092 0.0100 0.972 0.0144 +JMN C16 H7 SINGLE n 1.092 0.0100 0.972 0.0144 +JMN C16 H8 SINGLE n 1.092 0.0100 0.972 0.0144 +JMN C18 H9 SINGLE n 1.092 0.0100 0.972 0.0144 +JMN C18 H10 SINGLE n 1.092 0.0100 0.972 0.0144 +JMN C18 H11 SINGLE n 1.092 0.0100 0.972 0.0144 +JMN C19 H12 SINGLE n 1.044 0.0220 0.953 0.0200 +JMN C4 H13 SINGLE n 1.092 0.0100 0.984 0.0128 +JMN C4 H14 SINGLE n 1.092 0.0100 0.984 0.0128 +JMN C6 H15 SINGLE n 1.092 0.0100 0.988 0.0123 +JMN C6 H16 SINGLE n 1.092 0.0100 0.988 0.0123 +JMN O7 H17 SINGLE n 0.972 0.0180 0.840 0.0200 +JMN C8 H18 SINGLE n 1.092 0.0100 0.973 0.0187 +JMN C8 H19 SINGLE n 1.092 0.0100 0.973 0.0187 +JMN C9 H20 SINGLE n 1.085 0.0150 0.945 0.0144 +JMN C10 H21 SINGLE n 1.085 0.0150 0.942 0.0174 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -119,79 +165,80 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JMN O2 C1 C3 107.184 1.79 -JMN O2 C1 C4 108.743 2.55 -JMN O2 C1 H1 109.196 2.19 -JMN C3 C1 C4 111.121 1.50 -JMN C3 C1 H1 109.166 1.50 -JMN C4 C1 H1 109.129 1.50 -JMN C1 C3 O7 110.081 2.02 -JMN C1 C3 C6 109.659 1.50 -JMN C1 C3 H2 109.166 1.50 -JMN O7 C3 C6 109.653 2.18 -JMN O7 C3 H2 109.251 2.36 -JMN C6 C3 H2 109.232 1.50 -JMN C5 O2 C1 118.328 2.49 -JMN C16 C12 C15 121.573 1.50 -JMN C16 C12 C9 119.242 1.50 -JMN C15 C12 C9 119.185 1.50 -JMN C15 C13 C10 121.469 1.50 -JMN C15 C13 H3 119.182 1.50 -JMN C10 C13 H3 119.349 1.50 -JMN N11 C14 C17 112.841 1.88 -JMN N11 C14 H4 109.332 1.50 -JMN N11 C14 H5 109.332 1.50 -JMN C17 C14 H4 108.990 1.50 -JMN C17 C14 H5 108.990 1.50 -JMN H4 C14 H5 107.179 1.50 -JMN C18 C15 C12 121.325 1.50 -JMN C18 C15 C13 120.076 1.50 -JMN C12 C15 C13 118.599 1.50 -JMN C12 C16 H6 109.545 1.50 -JMN C12 C16 H7 109.545 1.50 -JMN C12 C16 H8 109.545 1.50 -JMN H6 C16 H7 109.348 1.50 -JMN H6 C16 H8 109.348 1.50 -JMN H7 C16 H8 109.348 1.50 -JMN C14 C17 C19 178.633 1.50 -JMN C15 C18 H9 109.545 1.50 -JMN C15 C18 H10 109.545 1.50 -JMN C15 C18 H11 109.545 1.50 -JMN H9 C18 H10 109.348 1.50 -JMN H9 C18 H11 109.348 1.50 -JMN H10 C18 H11 109.348 1.50 -JMN C17 C19 H12 179.497 1.50 -JMN C1 C4 C8 110.461 1.50 -JMN C1 C4 H13 109.270 1.50 -JMN C1 C4 H14 109.270 1.50 -JMN C8 C4 H13 109.526 1.50 -JMN C8 C4 H14 109.526 1.50 -JMN H13 C4 H14 108.000 1.50 -JMN C9 C5 C10 121.050 1.50 -JMN C9 C5 O2 119.923 3.00 -JMN C10 C5 O2 119.027 3.00 -JMN C3 C6 N11 109.674 1.80 -JMN C3 C6 H15 109.333 1.50 -JMN C3 C6 H16 109.333 1.50 -JMN N11 C6 H15 109.490 1.50 -JMN N11 C6 H16 109.490 1.50 -JMN H15 C6 H16 109.290 1.64 -JMN C3 O7 H17 107.637 2.41 -JMN C4 C8 N11 111.082 1.50 -JMN C4 C8 H18 109.517 1.50 -JMN C4 C8 H19 109.517 1.50 -JMN N11 C8 H18 109.353 1.50 -JMN N11 C8 H19 109.353 1.50 -JMN H18 C8 H19 108.159 1.50 -JMN C12 C9 C5 120.658 1.50 -JMN C12 C9 H20 118.994 1.50 -JMN C5 C9 H20 120.348 1.50 -JMN C13 C10 C5 119.040 1.50 -JMN C13 C10 H21 120.343 1.50 -JMN C5 C10 H21 120.617 1.50 -JMN C6 N11 C8 109.128 1.50 -JMN C6 N11 C14 111.908 1.50 -JMN C8 N11 C14 111.908 1.50 +JMN O2 C1 C3 107.615 3.00 +JMN O2 C1 C4 108.925 3.00 +JMN O2 C1 H1 109.534 1.50 +JMN C3 C1 C4 111.080 1.50 +JMN C3 C1 H1 109.180 1.50 +JMN C4 C1 H1 109.090 1.50 +JMN C1 C3 O7 110.103 3.00 +JMN C1 C3 C6 109.792 1.50 +JMN C1 C3 H2 109.180 1.50 +JMN O7 C3 C6 108.226 2.78 +JMN O7 C3 H2 109.273 3.00 +JMN C6 C3 H2 109.178 1.50 +JMN C5 O2 C1 119.985 1.50 +JMN C16 C12 C15 121.643 1.50 +JMN C16 C12 C9 119.325 1.96 +JMN C15 C12 C9 119.032 1.50 +JMN C15 C13 C10 121.482 1.50 +JMN C15 C13 H3 119.191 1.50 +JMN C10 C13 H3 119.319 1.50 +JMN N11 C14 C17 113.047 3.00 +JMN N11 C14 H4 108.946 1.50 +JMN N11 C14 H5 108.946 1.50 +JMN C17 C14 H4 109.072 1.50 +JMN C17 C14 H5 109.072 1.50 +JMN H4 C14 H5 107.109 3.00 +JMN C18 C15 C12 121.412 1.50 +JMN C18 C15 C13 120.027 1.50 +JMN C12 C15 C13 118.561 1.50 +JMN C12 C16 H6 109.560 1.50 +JMN C12 C16 H7 109.560 1.50 +JMN C12 C16 H8 109.560 1.50 +JMN H6 C16 H7 109.334 1.91 +JMN H6 C16 H8 109.334 1.91 +JMN H7 C16 H8 109.334 1.91 +JMN C14 C17 C19 180.000 3.00 +JMN C15 C18 H9 109.560 1.50 +JMN C15 C18 H10 109.560 1.50 +JMN C15 C18 H11 109.560 1.50 +JMN H9 C18 H10 109.334 1.91 +JMN H9 C18 H11 109.334 1.91 +JMN H10 C18 H11 109.334 1.91 +JMN C17 C19 H12 180.000 3.00 +JMN C1 C4 C8 112.826 1.50 +JMN C1 C4 H13 109.270 1.50 +JMN C1 C4 H14 109.270 1.50 +JMN C8 C4 H13 109.444 1.50 +JMN C8 C4 H14 109.444 1.50 +JMN H13 C4 H14 107.908 3.00 +JMN C9 C5 C10 121.126 1.50 +JMN C9 C5 O2 119.351 3.00 +JMN C10 C5 O2 119.523 3.00 +JMN C3 C6 N11 109.374 2.74 +JMN C3 C6 H15 109.146 1.50 +JMN C3 C6 H16 109.146 1.50 +JMN N11 C6 H15 109.452 1.50 +JMN N11 C6 H16 109.452 1.50 +JMN H15 C6 H16 109.452 3.00 +JMN C3 O7 H17 107.942 3.00 +JMN C4 C8 N11 110.269 1.50 +JMN C4 C8 H18 109.558 1.50 +JMN C4 C8 H19 109.558 1.50 +JMN N11 C8 H18 109.222 1.50 +JMN N11 C8 H19 109.222 1.50 +JMN H18 C8 H19 108.220 1.50 +JMN C12 C9 C5 120.710 1.50 +JMN C12 C9 H20 118.953 1.50 +JMN C5 C9 H20 120.337 1.50 +JMN C13 C10 C5 119.097 1.50 +JMN C13 C10 H21 120.319 1.50 +JMN C5 C10 H21 120.584 1.50 +JMN C6 N11 C8 109.264 1.69 +JMN C6 N11 C14 111.657 1.50 +JMN C8 N11 C14 111.033 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -202,26 +249,25 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JMN sp3_sp3_5 O2 C1 C3 O7 60.000 10.0 3 -JMN sp3_sp3_46 O2 C1 C4 C8 60.000 10.0 3 -JMN sp3_sp3_40 C3 C1 O2 C5 180.000 10.0 3 -JMN sp3_sp3_31 C1 C4 C8 N11 60.000 10.0 3 -JMN const_19 O2 C5 C9 C12 180.000 10.0 2 -JMN const_14 C13 C10 C5 O2 180.000 10.0 2 -JMN sp3_sp3_20 C3 C6 N11 C14 180.000 10.0 3 -JMN sp3_sp3_26 C4 C8 N11 C14 60.000 10.0 3 -JMN sp3_sp3_13 O7 C3 C6 N11 180.000 10.0 3 -JMN sp3_sp3_52 C1 C3 O7 H17 180.000 10.0 3 -JMN sp2_sp2_1 C9 C5 O2 C1 180.000 5.0 2 -JMN const_23 C16 C12 C9 C5 180.000 10.0 2 -JMN const_sp2_sp2_4 C16 C12 C15 C18 0.000 5.0 2 -JMN sp2_sp3_1 C15 C12 C16 H6 150.000 10.0 6 -JMN const_sp2_sp2_9 C5 C10 C13 C15 0.000 5.0 2 -JMN const_sp2_sp2_6 C10 C13 C15 C18 180.000 5.0 2 -JMN sp3_sp3_55 C17 C14 N11 C6 180.000 10.0 3 -JMN sp3_sp3_61 C19 C17 C14 N11 180.000 10.0 3 -JMN sp2_sp3_7 C12 C15 C18 H9 150.000 10.0 6 -JMN other_tor_1 C14 C17 C19 H12 180.000 10.0 1 +JMN sp3_sp3_1 O2 C1 C3 O7 60.000 10.0 3 +JMN sp3_sp3_2 O2 C1 C4 C8 60.000 10.0 3 +JMN sp2_sp3_1 C3 C1 O2 C5 180.000 20.0 3 +JMN sp3_sp3_3 C1 C4 C8 N11 60.000 10.0 3 +JMN const_0 O2 C5 C9 C12 180.000 0.0 1 +JMN const_1 C13 C10 C5 O2 180.000 0.0 1 +JMN sp3_sp3_4 C3 C6 N11 C14 180.000 10.0 3 +JMN sp3_sp3_5 C4 C8 N11 C14 60.000 10.0 3 +JMN sp3_sp3_6 O7 C3 C6 N11 180.000 10.0 3 +JMN sp3_sp3_7 C1 C3 O7 H17 180.000 10.0 3 +JMN sp2_sp2_1 C9 C5 O2 C1 180.000 5.0 2 +JMN const_2 C16 C12 C9 C5 180.000 0.0 1 +JMN const_3 C16 C12 C15 C18 0.000 0.0 1 +JMN sp2_sp3_2 C15 C12 C16 H6 150.000 20.0 6 +JMN const_4 C5 C10 C13 C15 0.000 0.0 1 +JMN const_5 C10 C13 C15 C18 180.000 0.0 1 +JMN sp3_sp3_8 C17 C14 N11 C6 180.000 10.0 3 +JMN sp2_sp3_3 C12 C15 C18 H9 150.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -230,44 +276,65 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -JMN chir_1 C1 O2 C3 C4 positive -JMN chir_2 C3 O7 C1 C6 positive -JMN chir_3 N11 C6 C14 C8 positive +JMN chir_1 C1 O2 C3 C4 positive +JMN chir_2 C3 O7 C1 C6 positive +JMN chir_3 N11 C6 C14 C8 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JMN plan-1 C10 0.020 -JMN plan-1 C12 0.020 -JMN plan-1 C13 0.020 -JMN plan-1 C15 0.020 -JMN plan-1 C16 0.020 -JMN plan-1 C18 0.020 -JMN plan-1 C5 0.020 -JMN plan-1 C9 0.020 -JMN plan-1 H20 0.020 -JMN plan-1 H21 0.020 -JMN plan-1 H3 0.020 -JMN plan-1 O2 0.020 +JMN plan-1 C10 0.020 +JMN plan-1 C12 0.020 +JMN plan-1 C13 0.020 +JMN plan-1 C15 0.020 +JMN plan-1 C16 0.020 +JMN plan-1 C18 0.020 +JMN plan-1 C5 0.020 +JMN plan-1 C9 0.020 +JMN plan-1 H20 0.020 +JMN plan-1 H21 0.020 +JMN plan-1 H3 0.020 +JMN plan-1 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JMN ring-1 C1 NO +JMN ring-1 C3 NO +JMN ring-1 C4 NO +JMN ring-1 C6 NO +JMN ring-1 C8 NO +JMN ring-1 N11 NO +JMN ring-2 C12 YES +JMN ring-2 C13 YES +JMN ring-2 C15 YES +JMN ring-2 C5 YES +JMN ring-2 C9 YES +JMN ring-2 C10 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JMN InChI InChI 1.03 InChI=1S/C16H21NO2/c1-4-8-17-9-7-16(15(18)11-17)19-14-6-5-12(2)13(3)10-14/h1,5-6,10,15-16,18H,7-9,11H2,2-3H3/t15-,16-/m0/s1 -JMN InChIKey InChI 1.03 DUHWBGRBPQCVNS-HOTGVXAUSA-N -JMN SMILES_CANONICAL CACTVS 3.385 Cc1ccc(O[C@H]2CCN(CC#C)C[C@@H]2O)cc1C -JMN SMILES CACTVS 3.385 Cc1ccc(O[CH]2CCN(CC#C)C[CH]2O)cc1C -JMN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1ccc(cc1C)O[C@H]2CCN(C[C@@H]2O)CC#C -JMN SMILES "OpenEye OEToolkits" 2.0.7 Cc1ccc(cc1C)OC2CCN(CC2O)CC#C +JMN InChI InChI 1.03 "InChI=1S/C16H21NO2/c1-4-8-17-9-7-16(15(18)11-17)19-14-6-5-12(2)13(3)10-14/h1,5-6,10,15-16,18H,7-9,11H2,2-3H3/t15-,16-/m0/s1" +JMN InChIKey InChI 1.03 DUHWBGRBPQCVNS-HOTGVXAUSA-N +JMN SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(O[C@H]2CCN(CC#C)C[C@@H]2O)cc1C" +JMN SMILES CACTVS 3.385 "Cc1ccc(O[CH]2CCN(CC#C)C[CH]2O)cc1C" +JMN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1C)O[C@H]2CCN(C[C@@H]2O)CC#C" +JMN SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1C)OC2CCN(CC2O)CC#C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JMN acedrg 243 "dictionary generator" -JMN acedrg_database 11 "data source" -JMN rdkit 2017.03.2 "Chemoinformatics tool" -JMN refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JMN acedrg 326 "dictionary generator" +JMN acedrg_database 12 "data source" +JMN rdkit 2023.03.3 "Chemoinformatics tool" +JMN servalcat 0.4.120 'optimization tool' diff --git a/j/JNY.cif b/j/JNY.cif index b6d3b6685..62da1d90c 100644 --- a/j/JNY.cif +++ b/j/JNY.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,67 +7,93 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JNY JNY 6-methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile NON-POLYMER 19 14 . -# +JNY JNY "6-methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile" NON-POLYMER 19 14 . + data_comp_JNY -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JNY C01 C CH3 0 18.806 -26.192 -24.446 -JNY C02 C CR6 0 20.265 -26.060 -24.741 -JNY C03 C CR16 0 21.064 -25.104 -24.197 -JNY C04 C CR6 0 22.440 -25.015 -24.504 -JNY C05 C CR6 0 22.984 -25.959 -25.407 -JNY C06 C CSP 0 24.369 -25.964 -25.790 -JNY N07 N NSP 0 25.474 -26.009 -26.099 -JNY C08 C CR6 0 22.136 -26.971 -25.982 -JNY O09 O O 0 22.525 -27.837 -26.780 -JNY N10 N NR6 0 20.806 -26.965 -25.613 -JNY C11 C CT 0 23.295 -23.929 -23.872 -JNY F12 F F 0 22.623 -23.123 -23.053 -JNY F13 F F 0 23.858 -23.129 -24.772 -JNY F14 F F 0 24.294 -24.420 -23.144 -JNY H011 H H 0 18.595 -25.706 -23.636 -JNY H012 H H 0 18.582 -27.126 -24.329 -JNY H013 H H 0 18.293 -25.828 -25.182 -JNY H031 H H 0 20.686 -24.483 -23.598 -JNY H101 H H 0 20.281 -27.578 -25.958 +JNY C01 C1 C CH3 0 1.823 -0.700 -2.122 +JNY C02 C2 C CR6 0 0.855 -0.173 -1.105 +JNY C03 C3 C CR16 0 0.438 -0.865 -0.011 +JNY C04 C4 C CR6 0 -0.466 -0.311 0.895 +JNY C05 C5 C CR6 0 -0.939 0.991 0.643 +JNY C06 C6 C CSP 0 -1.870 1.636 1.522 +JNY N07 N1 N NSP 0 -2.613 2.150 2.222 +JNY C08 C7 C CR6 0 -0.516 1.748 -0.508 +JNY O09 O1 O O 0 -0.894 2.897 -0.788 +JNY N10 N2 N NH1 0 0.380 1.088 -1.325 +JNY C11 C8 C CT 0 -0.924 -1.079 2.103 +JNY F12 F1 F F 0 -0.611 -0.486 3.244 +JNY F13 F2 F F 0 -0.397 -2.290 2.213 +JNY F14 F3 F F 0 -2.229 -1.291 2.119 +JNY H011 H011 H H 0 2.346 -1.419 -1.735 +JNY H012 H012 H H 0 2.420 0.009 -2.401 +JNY H013 H013 H H 0 1.335 -1.034 -2.890 +JNY H031 H031 H H 0 0.771 -1.752 0.146 +JNY H101 H101 H H 0 0.673 1.547 -2.077 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JNY C01 C(C[6a]C[6a]N[6a])(H)3 +JNY C02 C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(CH3){1|C<3>,1|C<4>,1|O<1>} +JNY C03 C[6a](C[6a]C[6a]C)(C[6a]N[6a]C)(H){1|C<2>,1|C<3>,1|H<1>} +JNY C04 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CF3){1|C<4>,1|N<3>,1|O<1>} +JNY C05 C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(CN){1|C<3>,2|H<1>} +JNY C06 C(C[6a]C[6a]2)(N) +JNY N07 N(CC[6a]) +JNY C08 C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,2|C<4>} +JNY O09 O(C[6a]C[6a]N[6a]) +JNY N10 N[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +JNY C11 C(C[6a]C[6a]2)(F)3 +JNY F12 F(CC[6a]FF) +JNY F13 F(CC[6a]FF) +JNY F14 F(CC[6a]FF) +JNY H011 H(CC[6a]HH) +JNY H012 H(CC[6a]HH) +JNY H013 H(CC[6a]HH) +JNY H031 H(C[6a]C[6a]2) +JNY H101 H(N[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JNY C08 O09 DOUBLE n 1.239 0.0100 1.239 0.0100 -JNY C08 N10 SINGLE y 1.376 0.0151 1.376 0.0151 -JNY C05 C08 SINGLE y 1.437 0.0100 1.437 0.0100 -JNY C06 N07 TRIPLE n 1.149 0.0200 1.149 0.0200 -JNY C05 C06 SINGLE n 1.434 0.0100 1.434 0.0100 -JNY C02 N10 SINGLE y 1.365 0.0100 1.365 0.0100 -JNY C04 C05 DOUBLE y 1.402 0.0119 1.402 0.0119 -JNY C01 C02 SINGLE n 1.494 0.0100 1.494 0.0100 -JNY C02 C03 DOUBLE y 1.355 0.0100 1.355 0.0100 -JNY C11 F13 SINGLE n 1.329 0.0183 1.329 0.0183 -JNY C03 C04 SINGLE y 1.388 0.0170 1.388 0.0170 -JNY C04 C11 SINGLE n 1.510 0.0121 1.510 0.0121 -JNY C11 F14 SINGLE n 1.329 0.0183 1.329 0.0183 -JNY C11 F12 SINGLE n 1.329 0.0183 1.329 0.0183 -JNY C01 H011 SINGLE n 1.089 0.0100 0.968 0.0196 -JNY C01 H012 SINGLE n 1.089 0.0100 0.968 0.0196 -JNY C01 H013 SINGLE n 1.089 0.0100 0.968 0.0196 -JNY C03 H031 SINGLE n 1.082 0.0130 0.943 0.0196 -JNY N10 H101 SINGLE n 1.016 0.0100 0.876 0.0200 +JNY C08 O09 DOUBLE n 1.241 0.0100 1.241 0.0100 +JNY C08 N10 SINGLE y 1.384 0.0100 1.384 0.0100 +JNY C05 C08 SINGLE y 1.441 0.0100 1.441 0.0100 +JNY C06 N07 TRIPLE n 1.143 0.0104 1.143 0.0104 +JNY C05 C06 SINGLE n 1.433 0.0107 1.433 0.0107 +JNY C02 N10 SINGLE y 1.366 0.0100 1.366 0.0100 +JNY C04 C05 DOUBLE y 1.393 0.0176 1.393 0.0176 +JNY C01 C02 SINGLE n 1.498 0.0100 1.498 0.0100 +JNY C02 C03 DOUBLE y 1.359 0.0100 1.359 0.0100 +JNY C11 F13 SINGLE n 1.323 0.0200 1.323 0.0200 +JNY C03 C04 SINGLE y 1.389 0.0102 1.389 0.0102 +JNY C04 C11 SINGLE n 1.497 0.0100 1.497 0.0100 +JNY C11 F14 SINGLE n 1.323 0.0200 1.323 0.0200 +JNY C11 F12 SINGLE n 1.323 0.0200 1.323 0.0200 +JNY C01 H011 SINGLE n 1.092 0.0100 0.969 0.0191 +JNY C01 H012 SINGLE n 1.092 0.0100 0.969 0.0191 +JNY C01 H013 SINGLE n 1.092 0.0100 0.969 0.0191 +JNY C03 H031 SINGLE n 1.085 0.0150 0.962 0.0200 +JNY N10 H101 SINGLE n 1.013 0.0120 0.928 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -76,37 +101,38 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JNY C02 C01 H011 109.477 1.50 -JNY C02 C01 H012 109.477 1.50 -JNY C02 C01 H013 109.477 1.50 -JNY H011 C01 H012 109.339 1.66 -JNY H011 C01 H013 109.339 1.66 -JNY H012 C01 H013 109.339 1.66 -JNY N10 C02 C01 117.025 1.50 -JNY N10 C02 C03 118.741 1.50 -JNY C01 C02 C03 124.234 1.50 -JNY C02 C03 C04 121.048 1.50 -JNY C02 C03 H031 119.845 1.50 -JNY C04 C03 H031 119.107 1.50 -JNY C05 C04 C03 118.400 1.50 -JNY C05 C04 C11 121.480 1.50 -JNY C03 C04 C11 120.120 1.50 -JNY C08 C05 C06 117.842 1.50 -JNY C08 C05 C04 120.305 1.50 -JNY C06 C05 C04 121.853 1.54 -JNY N07 C06 C05 177.968 1.50 -JNY O09 C08 N10 118.464 1.50 -JNY O09 C08 C05 123.778 1.50 -JNY N10 C08 C05 117.758 2.25 -JNY C08 N10 C02 123.748 1.50 -JNY C08 N10 H101 117.933 1.78 -JNY C02 N10 H101 118.319 1.69 -JNY F13 C11 C04 112.758 1.50 -JNY F13 C11 F14 105.974 1.50 -JNY F13 C11 F12 105.974 1.50 -JNY C04 C11 F14 112.758 1.50 -JNY C04 C11 F12 112.758 1.50 -JNY F14 C11 F12 105.974 1.50 +JNY C02 C01 H011 109.496 1.50 +JNY C02 C01 H012 109.496 1.50 +JNY C02 C01 H013 109.496 1.50 +JNY H011 C01 H012 109.327 3.00 +JNY H011 C01 H013 109.327 3.00 +JNY H012 C01 H013 109.327 3.00 +JNY N10 C02 C01 116.090 1.50 +JNY N10 C02 C03 119.608 1.50 +JNY C01 C02 C03 124.302 1.50 +JNY C02 C03 C04 120.321 1.91 +JNY C02 C03 H031 120.580 1.50 +JNY C04 C03 H031 119.099 1.50 +JNY C05 C04 C03 118.320 1.50 +JNY C05 C04 C11 121.134 1.50 +JNY C03 C04 C11 120.546 1.79 +JNY C08 C05 C06 117.367 1.50 +JNY C08 C05 C04 121.863 1.76 +JNY C06 C05 C04 120.771 1.81 +JNY N07 C06 C05 180.000 3.00 +JNY O09 C08 N10 120.339 1.50 +JNY O09 C08 C05 125.204 1.50 +JNY N10 C08 C05 114.457 1.50 +JNY C08 N10 C02 125.431 1.50 +JNY C08 N10 H101 116.590 3.00 +JNY C02 N10 H101 117.980 2.87 +JNY F13 C11 C04 112.688 1.50 +JNY F13 C11 F14 105.767 3.00 +JNY F13 C11 F12 105.767 3.00 +JNY C04 C11 F14 112.688 1.50 +JNY C04 C11 F12 112.688 1.50 +JNY F14 C11 F12 105.767 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -117,15 +143,15 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JNY sp2_sp3_1 N10 C02 C01 H011 150.000 10.0 6 -JNY const_23 C01 C02 C03 C04 180.000 10.0 2 -JNY const_sp2_sp2_3 C01 C02 N10 C08 180.000 5.0 2 -JNY const_18 C02 C03 C04 C11 180.000 10.0 2 -JNY sp2_sp3_7 C05 C04 C11 F13 150.000 10.0 6 -JNY const_16 C11 C04 C05 C06 0.000 10.0 2 -JNY other_tor_1 N07 C06 C05 C08 90.000 10.0 1 -JNY const_12 C06 C05 C08 O09 0.000 10.0 2 -JNY const_sp2_sp2_7 O09 C08 N10 C02 180.000 5.0 2 +JNY sp2_sp3_1 N10 C02 C01 H011 150.000 20.0 6 +JNY const_0 C01 C02 C03 C04 180.000 0.0 1 +JNY const_1 C01 C02 N10 C08 180.000 0.0 1 +JNY const_2 C02 C03 C04 C11 180.000 0.0 1 +JNY sp2_sp3_2 C05 C04 C11 F13 150.000 20.0 6 +JNY const_3 C11 C04 C05 C06 0.000 0.0 1 +JNY const_4 C06 C05 C08 O09 0.000 0.0 1 +JNY const_5 O09 C08 N10 C02 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -134,43 +160,58 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -JNY chir_1 C11 F13 F14 F12 both +JNY chir_1 C11 F13 F14 F12 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JNY plan-1 C01 0.020 -JNY plan-1 C02 0.020 -JNY plan-1 C03 0.020 -JNY plan-1 C04 0.020 -JNY plan-1 C05 0.020 -JNY plan-1 C06 0.020 -JNY plan-1 C08 0.020 -JNY plan-1 C11 0.020 -JNY plan-1 H031 0.020 -JNY plan-1 H101 0.020 -JNY plan-1 N10 0.020 -JNY plan-1 O09 0.020 +JNY plan-1 C01 0.020 +JNY plan-1 C02 0.020 +JNY plan-1 C03 0.020 +JNY plan-1 C04 0.020 +JNY plan-1 C05 0.020 +JNY plan-1 C06 0.020 +JNY plan-1 C08 0.020 +JNY plan-1 C11 0.020 +JNY plan-1 H031 0.020 +JNY plan-1 H101 0.020 +JNY plan-1 N10 0.020 +JNY plan-1 O09 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JNY ring-1 C02 YES +JNY ring-1 C03 YES +JNY ring-1 C04 YES +JNY ring-1 C05 YES +JNY ring-1 C08 YES +JNY ring-1 N10 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JNY SMILES ACDLabs 12.01 CC1=CC(C(F)(F)F)=C(C#N)C(N1)=O -JNY InChI InChI 1.03 InChI=1S/C8H5F3N2O/c1-4-2-6(8(9,10)11)5(3-12)7(14)13-4/h2H,1H3,(H,13,14) -JNY InChIKey InChI 1.03 IMPQPQKUDMOZHV-UHFFFAOYSA-N -JNY SMILES_CANONICAL CACTVS 3.385 CC1=CC(=C(C#N)C(=O)N1)C(F)(F)F -JNY SMILES CACTVS 3.385 CC1=CC(=C(C#N)C(=O)N1)C(F)(F)F -JNY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC1=CC(=C(C(=O)N1)C#N)C(F)(F)F -JNY SMILES "OpenEye OEToolkits" 2.0.6 CC1=CC(=C(C(=O)N1)C#N)C(F)(F)F +JNY SMILES ACDLabs 12.01 "CC1=CC(C(F)(F)F)=C(C#N)C(N1)=O" +JNY InChI InChI 1.03 "InChI=1S/C8H5F3N2O/c1-4-2-6(8(9,10)11)5(3-12)7(14)13-4/h2H,1H3,(H,13,14)" +JNY InChIKey InChI 1.03 IMPQPQKUDMOZHV-UHFFFAOYSA-N +JNY SMILES_CANONICAL CACTVS 3.385 "CC1=CC(=C(C#N)C(=O)N1)C(F)(F)F" +JNY SMILES CACTVS 3.385 "CC1=CC(=C(C#N)C(=O)N1)C(F)(F)F" +JNY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=CC(=C(C(=O)N1)C#N)C(F)(F)F" +JNY SMILES "OpenEye OEToolkits" 2.0.6 "CC1=CC(=C(C(=O)N1)C#N)C(F)(F)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JNY acedrg 243 "dictionary generator" -JNY acedrg_database 11 "data source" -JNY rdkit 2017.03.2 "Chemoinformatics tool" -JNY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JNY acedrg 326 "dictionary generator" +JNY acedrg_database 12 "data source" +JNY rdkit 2023.03.3 "Chemoinformatics tool" +JNY servalcat 0.4.120 'optimization tool' diff --git a/j/JOY.cif b/j/JOY.cif index 2291f84af..a68d3c961 100644 --- a/j/JOY.cif +++ b/j/JOY.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,76 +7,106 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JOY JOY 4-[(1H-pyrazol-1-yl)methyl]benzonitrile NON-POLYMER 23 14 . -# +JOY JOY "4-[(1H-pyrazol-1-yl)methyl]benzonitrile" NON-POLYMER 23 14 . + data_comp_JOY -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JOY C10 C CR15 0 -30.935 16.694 -12.760 -JOY N12 N NRD5 0 -31.496 18.860 -12.998 -JOY C13 C CR16 0 -28.429 20.538 -11.024 -JOY N01 N NSP 0 -26.122 24.329 -12.895 -JOY C02 C CSP 0 -26.897 23.582 -12.489 -JOY C03 C CR6 0 -27.883 22.616 -12.075 -JOY C04 C CR16 0 -29.230 22.844 -12.328 -JOY C05 C CR16 0 -30.170 21.909 -11.924 -JOY C06 C CR6 0 -29.782 20.747 -11.267 -JOY C07 C CH2 0 -30.808 19.731 -10.830 -JOY N08 N NR5 0 -30.957 18.637 -11.778 -JOY C09 C CR15 0 -30.613 17.349 -11.613 -JOY C11 C CR15 0 -31.477 17.668 -13.586 -JOY C14 C CR16 0 -27.488 21.456 -11.419 -JOY H101 H H 0 -30.815 15.778 -12.951 -JOY H131 H H 0 -28.153 19.753 -10.580 -JOY H041 H H 0 -29.506 23.626 -12.771 -JOY H051 H H 0 -31.084 22.064 -12.097 -JOY H072 H H 0 -31.673 20.174 -10.721 -JOY H071 H H 0 -30.546 19.363 -9.963 -JOY H091 H H 0 -30.220 16.985 -10.834 -JOY H111 H H 0 -31.798 17.514 -14.461 -JOY H141 H H 0 -26.577 21.297 -11.244 +JOY C10 C1 C CR15 0 3.646 0.171 0.773 +JOY N12 N1 N N20 0 2.542 -0.192 -1.147 +JOY C13 C2 C CR16 0 -1.184 -0.493 0.957 +JOY N01 N2 N NSP 0 -4.919 2.395 0.093 +JOY C02 C3 C CSP 0 -3.985 1.740 0.018 +JOY C03 C4 C CR6 0 -2.809 0.916 -0.077 +JOY C04 C5 C CR16 0 -2.178 0.745 -1.298 +JOY C05 C6 C CR16 0 -1.049 -0.047 -1.378 +JOY C06 C7 C CR6 0 -0.542 -0.677 -0.255 +JOY C07 C8 C CH2 0 0.693 -1.541 -0.348 +JOY N08 N3 N NH0 0 1.914 -0.791 -0.115 +JOY C09 C9 C CR15 0 2.553 -0.588 1.043 +JOY C11 C10 C CR15 0 3.599 0.393 -0.594 +JOY C14 C11 C CR16 0 -2.306 0.291 1.053 +JOY H101 H101 H H 0 4.294 0.480 1.384 +JOY H131 H131 H H 0 -0.847 -0.916 1.730 +JOY H041 H041 H H 0 -2.513 1.167 -2.072 +JOY H051 H051 H H 0 -0.620 -0.164 -2.211 +JOY H072 H072 H H 0 0.635 -2.262 0.312 +JOY H071 H071 H H 0 0.737 -1.951 -1.236 +JOY H091 H091 H H 0 2.281 -0.921 1.883 +JOY H111 H111 H H 0 4.234 0.895 -1.080 +JOY H141 H141 H H 0 -2.731 0.403 1.888 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JOY C10 C[5a](C[5a]N[5a]H)2(H){1|C<4>} +JOY N12 N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){2|H<1>} +JOY C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +JOY N01 N(CC[6a]) +JOY C02 C(C[6a]C[6a]2)(N) +JOY C03 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +JOY C04 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +JOY C05 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +JOY C06 C[6a](C[6a]C[6a]H)2(CN[5a]HH){1|C<3>,2|H<1>} +JOY C07 C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2 +JOY N08 N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]HH){2|H<1>} +JOY C09 C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|H<1>} +JOY C11 C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<4>,1|H<1>} +JOY C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +JOY H101 H(C[5a]C[5a]2) +JOY H131 H(C[6a]C[6a]2) +JOY H041 H(C[6a]C[6a]2) +JOY H051 H(C[6a]C[6a]2) +JOY H072 H(CC[6a]N[5a]H) +JOY H071 H(CC[6a]N[5a]H) +JOY H091 H(C[5a]C[5a]N[5a]) +JOY H111 H(C[5a]C[5a]N[5a]) +JOY H141 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JOY N12 C11 DOUBLE y 1.329 0.0120 1.329 0.0120 -JOY C10 C11 SINGLE y 1.389 0.0114 1.389 0.0114 -JOY N01 C02 TRIPLE n 1.149 0.0200 1.149 0.0200 -JOY N12 N08 SINGLE y 1.352 0.0100 1.352 0.0100 -JOY C02 C03 SINGLE n 1.441 0.0112 1.441 0.0112 -JOY C03 C14 SINGLE y 1.386 0.0100 1.386 0.0100 -JOY C13 C14 DOUBLE y 1.369 0.0100 1.369 0.0100 -JOY C03 C04 DOUBLE y 1.386 0.0100 1.386 0.0100 -JOY C13 C06 SINGLE y 1.387 0.0100 1.387 0.0100 -JOY C10 C09 DOUBLE y 1.360 0.0143 1.360 0.0143 -JOY C04 C05 SINGLE y 1.383 0.0100 1.383 0.0100 -JOY C07 N08 SINGLE n 1.455 0.0100 1.455 0.0100 -JOY N08 C09 SINGLE y 1.343 0.0100 1.343 0.0100 -JOY C05 C06 DOUBLE y 1.387 0.0100 1.387 0.0100 -JOY C06 C07 SINGLE n 1.508 0.0100 1.508 0.0100 -JOY C10 H101 SINGLE n 1.082 0.0130 0.943 0.0143 -JOY C13 H131 SINGLE n 1.082 0.0130 0.943 0.0173 -JOY C04 H041 SINGLE n 1.082 0.0130 0.941 0.0168 -JOY C05 H051 SINGLE n 1.082 0.0130 0.943 0.0173 -JOY C07 H072 SINGLE n 1.089 0.0100 0.978 0.0118 -JOY C07 H071 SINGLE n 1.089 0.0100 0.978 0.0118 -JOY C09 H091 SINGLE n 1.082 0.0130 0.945 0.0191 -JOY C11 H111 SINGLE n 1.082 0.0130 0.945 0.0133 -JOY C14 H141 SINGLE n 1.082 0.0130 0.941 0.0168 +JOY N12 C11 DOUBLE y 1.329 0.0123 1.329 0.0123 +JOY C10 C11 SINGLE y 1.388 0.0166 1.388 0.0166 +JOY N01 C02 TRIPLE n 1.143 0.0104 1.143 0.0104 +JOY N12 N08 SINGLE y 1.347 0.0100 1.347 0.0100 +JOY C02 C03 SINGLE n 1.440 0.0107 1.440 0.0107 +JOY C03 C14 SINGLE y 1.386 0.0113 1.386 0.0113 +JOY C13 C14 DOUBLE y 1.372 0.0100 1.372 0.0100 +JOY C03 C04 DOUBLE y 1.386 0.0113 1.386 0.0113 +JOY C13 C06 SINGLE y 1.382 0.0125 1.382 0.0125 +JOY C10 C09 DOUBLE y 1.359 0.0159 1.359 0.0159 +JOY C04 C05 SINGLE y 1.382 0.0100 1.382 0.0100 +JOY C07 N08 SINGLE n 1.452 0.0100 1.452 0.0100 +JOY N08 C09 SINGLE y 1.337 0.0100 1.337 0.0100 +JOY C05 C06 DOUBLE y 1.382 0.0125 1.382 0.0125 +JOY C06 C07 SINGLE n 1.508 0.0100 1.508 0.0100 +JOY C10 H101 SINGLE n 1.085 0.0150 0.943 0.0131 +JOY C13 H131 SINGLE n 1.085 0.0150 0.944 0.0143 +JOY C04 H041 SINGLE n 1.085 0.0150 0.943 0.0163 +JOY C05 H051 SINGLE n 1.085 0.0150 0.944 0.0143 +JOY C07 H072 SINGLE n 1.092 0.0100 0.979 0.0121 +JOY C07 H071 SINGLE n 1.092 0.0100 0.979 0.0121 +JOY C09 H091 SINGLE n 1.085 0.0150 0.944 0.0136 +JOY C11 H111 SINGLE n 1.085 0.0150 0.944 0.0124 +JOY C14 H141 SINGLE n 1.085 0.0150 0.943 0.0163 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -85,44 +114,45 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JOY C11 C10 C09 104.971 1.50 -JOY C11 C10 H101 127.567 1.50 -JOY C09 C10 H101 127.462 1.50 -JOY C11 N12 N08 104.096 1.50 -JOY C14 C13 C06 120.879 1.50 -JOY C14 C13 H131 119.541 1.50 -JOY C06 C13 H131 119.580 1.50 -JOY N01 C02 C03 177.968 1.50 -JOY C02 C03 C14 119.977 1.50 -JOY C02 C03 C04 119.981 1.50 -JOY C14 C03 C04 120.045 1.50 -JOY C03 C04 C05 119.776 1.50 -JOY C03 C04 H041 120.375 1.50 -JOY C05 C04 H041 119.849 1.50 -JOY C04 C05 C06 120.879 1.50 -JOY C04 C05 H051 119.541 1.50 -JOY C06 C05 H051 119.580 1.50 -JOY C13 C06 C05 118.651 1.50 -JOY C13 C06 C07 120.672 1.50 -JOY C05 C06 C07 120.672 1.50 -JOY N08 C07 C06 112.843 1.50 -JOY N08 C07 H072 108.809 1.50 -JOY N08 C07 H071 108.809 1.50 -JOY C06 C07 H072 109.138 1.50 -JOY C06 C07 H071 109.138 1.50 -JOY H072 C07 H071 107.929 1.50 -JOY N12 N08 C07 120.389 1.50 -JOY N12 N08 C09 111.635 1.50 -JOY C07 N08 C09 127.976 1.50 -JOY C10 C09 N08 107.301 1.50 -JOY C10 C09 H091 127.435 2.27 -JOY N08 C09 H091 125.264 3.00 -JOY N12 C11 C10 111.996 1.50 -JOY N12 C11 H111 123.353 2.33 -JOY C10 C11 H111 124.651 2.17 -JOY C03 C14 C13 119.776 1.50 -JOY C03 C14 H141 120.375 1.50 -JOY C13 C14 H141 119.849 1.50 +JOY C11 C10 C09 105.416 2.44 +JOY C11 C10 H101 127.372 1.50 +JOY C09 C10 H101 127.211 1.50 +JOY C11 N12 N08 103.914 1.50 +JOY C14 C13 C06 120.863 1.50 +JOY C14 C13 H131 119.552 1.50 +JOY C06 C13 H131 119.585 1.50 +JOY N01 C02 C03 180.000 3.00 +JOY C02 C03 C14 119.970 1.50 +JOY C02 C03 C04 119.970 1.50 +JOY C14 C03 C04 120.060 1.50 +JOY C03 C04 C05 119.736 1.50 +JOY C03 C04 H041 120.370 1.50 +JOY C05 C04 H041 119.893 1.50 +JOY C04 C05 C06 120.863 1.50 +JOY C04 C05 H051 119.552 1.50 +JOY C06 C05 H051 119.585 1.50 +JOY C13 C06 C05 118.741 1.50 +JOY C13 C06 C07 120.629 1.62 +JOY C05 C06 C07 120.629 1.62 +JOY N08 C07 C06 112.570 1.50 +JOY N08 C07 H072 108.870 1.50 +JOY N08 C07 H071 108.870 1.50 +JOY C06 C07 H072 109.157 1.50 +JOY C06 C07 H071 109.157 1.50 +JOY H072 C07 H071 107.955 1.50 +JOY N12 N08 C07 119.939 1.50 +JOY N12 N08 C09 111.639 1.50 +JOY C07 N08 C09 128.423 1.50 +JOY C10 C09 N08 107.194 1.50 +JOY C10 C09 H091 127.343 3.00 +JOY N08 C09 H091 125.463 3.00 +JOY N12 C11 C10 111.837 2.19 +JOY N12 C11 H111 123.522 3.00 +JOY C10 C11 H111 124.641 3.00 +JOY C03 C14 C13 119.736 1.50 +JOY C03 C14 H141 120.370 1.50 +JOY C13 C14 H141 119.893 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -133,65 +163,84 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JOY const_37 N08 C09 C10 C11 0.000 10.0 2 -JOY const_21 C09 C10 C11 N12 0.000 10.0 2 -JOY const_30 C10 C09 N08 C07 180.000 10.0 2 -JOY const_28 C07 N08 N12 C11 180.000 10.0 2 -JOY const_25 C10 C11 N12 N08 0.000 10.0 2 -JOY const_sp2_sp2_1 C06 C13 C14 C03 0.000 5.0 2 -JOY const_35 C07 C06 C13 C14 180.000 10.0 2 -JOY other_tor_1 N01 C02 C03 C14 90.000 10.0 1 -JOY const_sp2_sp2_7 C02 C03 C14 C13 180.000 5.0 2 -JOY const_11 C02 C03 C04 C05 180.000 10.0 2 -JOY const_13 C03 C04 C05 C06 0.000 10.0 2 -JOY const_18 C04 C05 C06 C07 180.000 10.0 2 -JOY sp2_sp3_8 C13 C06 C07 N08 -90.000 10.0 6 -JOY sp2_sp3_2 N12 N08 C07 C06 -90.000 10.0 6 +JOY const_0 N08 C09 C10 C11 0.000 0.0 1 +JOY const_1 C09 C10 C11 N12 0.000 0.0 1 +JOY const_2 C10 C09 N08 C07 180.000 0.0 1 +JOY const_3 C07 N08 N12 C11 180.000 0.0 1 +JOY const_4 C10 C11 N12 N08 0.000 0.0 1 +JOY const_5 C06 C13 C14 C03 0.000 0.0 1 +JOY const_6 C07 C06 C13 C14 180.000 0.0 1 +JOY const_7 C02 C03 C14 C13 180.000 0.0 1 +JOY const_8 C02 C03 C04 C05 180.000 0.0 1 +JOY const_9 C03 C04 C05 C06 0.000 0.0 1 +JOY const_10 C04 C05 C06 C07 180.000 0.0 1 +JOY sp2_sp3_1 C13 C06 C07 N08 -90.000 20.0 6 +JOY sp2_sp3_2 N12 N08 C07 C06 -90.000 20.0 6 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JOY plan-1 C07 0.020 -JOY plan-1 C09 0.020 -JOY plan-1 C10 0.020 -JOY plan-1 C11 0.020 -JOY plan-1 H091 0.020 -JOY plan-1 H101 0.020 -JOY plan-1 H111 0.020 -JOY plan-1 N08 0.020 -JOY plan-1 N12 0.020 -JOY plan-2 C02 0.020 -JOY plan-2 C03 0.020 -JOY plan-2 C04 0.020 -JOY plan-2 C05 0.020 -JOY plan-2 C06 0.020 -JOY plan-2 C07 0.020 -JOY plan-2 C13 0.020 -JOY plan-2 C14 0.020 -JOY plan-2 H041 0.020 -JOY plan-2 H051 0.020 -JOY plan-2 H131 0.020 -JOY plan-2 H141 0.020 +JOY plan-1 C07 0.020 +JOY plan-1 C09 0.020 +JOY plan-1 C10 0.020 +JOY plan-1 C11 0.020 +JOY plan-1 H091 0.020 +JOY plan-1 H101 0.020 +JOY plan-1 H111 0.020 +JOY plan-1 N08 0.020 +JOY plan-1 N12 0.020 +JOY plan-2 C02 0.020 +JOY plan-2 C03 0.020 +JOY plan-2 C04 0.020 +JOY plan-2 C05 0.020 +JOY plan-2 C06 0.020 +JOY plan-2 C07 0.020 +JOY plan-2 C13 0.020 +JOY plan-2 C14 0.020 +JOY plan-2 H041 0.020 +JOY plan-2 H051 0.020 +JOY plan-2 H131 0.020 +JOY plan-2 H141 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JOY ring-1 C10 YES +JOY ring-1 N12 YES +JOY ring-1 N08 YES +JOY ring-1 C09 YES +JOY ring-1 C11 YES +JOY ring-2 C13 YES +JOY ring-2 C03 YES +JOY ring-2 C04 YES +JOY ring-2 C05 YES +JOY ring-2 C06 YES +JOY ring-2 C14 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JOY SMILES ACDLabs 12.01 c1cn(nc1)Cc2ccc(C#N)cc2 -JOY InChI InChI 1.03 InChI=1S/C11H9N3/c12-8-10-2-4-11(5-3-10)9-14-7-1-6-13-14/h1-7H,9H2 -JOY InChIKey InChI 1.03 FPZADNOIMZEBTC-UHFFFAOYSA-N -JOY SMILES_CANONICAL CACTVS 3.385 N#Cc1ccc(Cn2cccn2)cc1 -JOY SMILES CACTVS 3.385 N#Cc1ccc(Cn2cccn2)cc1 -JOY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cnn(c1)Cc2ccc(cc2)C#N -JOY SMILES "OpenEye OEToolkits" 2.0.6 c1cnn(c1)Cc2ccc(cc2)C#N +JOY SMILES ACDLabs 12.01 "c1cn(nc1)Cc2ccc(C#N)cc2" +JOY InChI InChI 1.03 "InChI=1S/C11H9N3/c12-8-10-2-4-11(5-3-10)9-14-7-1-6-13-14/h1-7H,9H2" +JOY InChIKey InChI 1.03 FPZADNOIMZEBTC-UHFFFAOYSA-N +JOY SMILES_CANONICAL CACTVS 3.385 "N#Cc1ccc(Cn2cccn2)cc1" +JOY SMILES CACTVS 3.385 "N#Cc1ccc(Cn2cccn2)cc1" +JOY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cnn(c1)Cc2ccc(cc2)C#N" +JOY SMILES "OpenEye OEToolkits" 2.0.6 "c1cnn(c1)Cc2ccc(cc2)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JOY acedrg 243 "dictionary generator" -JOY acedrg_database 11 "data source" -JOY rdkit 2017.03.2 "Chemoinformatics tool" -JOY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JOY acedrg 326 "dictionary generator" +JOY acedrg_database 12 "data source" +JOY rdkit 2023.03.3 "Chemoinformatics tool" +JOY servalcat 0.4.120 'optimization tool' diff --git a/j/JQ8.cif b/j/JQ8.cif index 6c8a08ace..6b6ba6508 100644 --- a/j/JQ8.cif +++ b/j/JQ8.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,61 +7,87 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JQ8 JQ8 "phenylpropiolic acid" NON-POLYMER 16 11 . -# +JQ8 JQ8 "phenylpropiolic acid" NON-POLYMER 17 11 . + data_comp_JQ8 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JQ8 O O O 0 16.065 13.767 23.582 -JQ8 C8 C C 0 16.808 14.072 24.496 -JQ8 O1 O OC -1 17.061 15.218 24.818 -JQ8 C7 C CSP 0 17.404 13.050 25.216 -JQ8 C6 C CSP 0 17.918 12.167 25.836 -JQ8 C5 C CR6 0 18.567 11.151 26.612 -JQ8 C4 C CR16 0 18.354 9.798 26.335 -JQ8 C3 C CR16 0 18.984 8.821 27.089 -JQ8 C2 C CR16 0 19.829 9.175 28.124 -JQ8 C1 C CR16 0 20.048 10.508 28.409 -JQ8 C C CR16 0 19.423 11.495 27.661 -JQ8 H2 H H 0 17.780 9.549 25.632 -JQ8 H3 H H 0 18.834 7.909 26.895 -JQ8 H4 H H 0 20.256 8.506 28.635 -JQ8 H5 H H 0 20.625 10.750 29.115 -JQ8 H6 H H 0 19.578 12.401 27.862 +JQ8 O O1 O O 0 4.281 -0.623 1.625 +JQ8 C8 C1 C C 0 3.714 0.124 0.853 +JQ8 O1 O2 O OH1 0 4.318 1.048 0.151 +JQ8 C7 C2 C CSP 0 2.286 0.056 0.636 +JQ8 C6 C3 C CSP 0 1.109 0.001 0.458 +JQ8 C5 C4 C CR6 0 -0.308 -0.066 0.242 +JQ8 C4 C5 C CR16 0 -0.931 0.801 -0.651 +JQ8 C3 C6 C CR16 0 -2.297 0.731 -0.854 +JQ8 C2 C7 C CR16 0 -3.053 -0.195 -0.175 +JQ8 C1 C8 C CR16 0 -2.450 -1.058 0.711 +JQ8 C C9 C CR16 0 -1.085 -0.999 0.924 +JQ8 H1 H1 H H 0 3.760 1.506 -0.363 +JQ8 H2 H2 H H 0 -0.419 1.439 -1.121 +JQ8 H3 H3 H H 0 -2.712 1.323 -1.462 +JQ8 H4 H4 H H 0 -3.985 -0.239 -0.316 +JQ8 H5 H5 H H 0 -2.971 -1.694 1.177 +JQ8 H6 H6 H H 0 -0.679 -1.594 1.533 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JQ8 O O(CCO) +JQ8 C8 C(CC)(OH)(O) +JQ8 O1 O(CCO)(H) +JQ8 C7 C(CC[6a])(COO) +JQ8 C6 C(C[6a]C[6a]2)(CC) +JQ8 C5 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +JQ8 C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +JQ8 C3 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +JQ8 C2 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +JQ8 C1 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +JQ8 C C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +JQ8 H1 H(OC) +JQ8 H2 H(C[6a]C[6a]2) +JQ8 H3 H(C[6a]C[6a]2) +JQ8 H4 H(C[6a]C[6a]2) +JQ8 H5 H(C[6a]C[6a]2) +JQ8 H6 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JQ8 O C8 DOUBLE n 1.217 0.0200 1.217 0.0200 -JQ8 C8 O1 SINGLE n 1.217 0.0200 1.217 0.0200 -JQ8 C8 C7 SINGLE n 1.385 0.0200 1.385 0.0200 -JQ8 C7 C6 TRIPLE n 1.195 0.0107 1.195 0.0107 -JQ8 C6 C5 SINGLE n 1.434 0.0100 1.434 0.0100 -JQ8 C5 C4 DOUBLE y 1.393 0.0111 1.393 0.0111 -JQ8 C4 C3 SINGLE y 1.383 0.0100 1.383 0.0100 -JQ8 C5 C SINGLE y 1.393 0.0111 1.393 0.0111 -JQ8 C3 C2 DOUBLE y 1.376 0.0135 1.376 0.0135 -JQ8 C1 C DOUBLE y 1.383 0.0100 1.383 0.0100 -JQ8 C2 C1 SINGLE y 1.376 0.0124 1.376 0.0124 -JQ8 C4 H2 SINGLE n 1.082 0.0130 0.941 0.0168 -JQ8 C3 H3 SINGLE n 1.082 0.0130 0.944 0.0150 -JQ8 C2 H4 SINGLE n 1.082 0.0130 0.944 0.0161 -JQ8 C1 H5 SINGLE n 1.082 0.0130 0.944 0.0150 -JQ8 C H6 SINGLE n 1.082 0.0130 0.941 0.0168 +JQ8 O C8 DOUBLE n 1.214 0.0156 1.214 0.0156 +JQ8 C8 O1 SINGLE n 1.302 0.0149 1.302 0.0149 +JQ8 C8 C7 SINGLE n 1.444 0.0100 1.444 0.0100 +JQ8 C7 C6 TRIPLE n 1.192 0.0100 1.192 0.0100 +JQ8 C6 C5 SINGLE n 1.435 0.0100 1.435 0.0100 +JQ8 C5 C4 DOUBLE y 1.392 0.0124 1.392 0.0124 +JQ8 C4 C3 SINGLE y 1.383 0.0124 1.383 0.0124 +JQ8 C5 C SINGLE y 1.392 0.0124 1.392 0.0124 +JQ8 C3 C2 DOUBLE y 1.375 0.0170 1.375 0.0170 +JQ8 C1 C DOUBLE y 1.383 0.0124 1.383 0.0124 +JQ8 C2 C1 SINGLE y 1.376 0.0151 1.376 0.0151 +JQ8 O1 H1 SINGLE n 0.966 0.0059 0.884 0.0200 +JQ8 C4 H2 SINGLE n 1.085 0.0150 0.943 0.0163 +JQ8 C3 H3 SINGLE n 1.085 0.0150 0.945 0.0183 +JQ8 C2 H4 SINGLE n 1.085 0.0150 0.944 0.0170 +JQ8 C1 H5 SINGLE n 1.085 0.0150 0.945 0.0183 +JQ8 C H6 SINGLE n 1.085 0.0150 0.943 0.0163 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -70,29 +95,31 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JQ8 O C8 O1 124.176 1.50 -JQ8 O C8 C7 117.912 3.00 -JQ8 O1 C8 C7 117.912 3.00 -JQ8 C8 C7 C6 180.000 3.00 -JQ8 C7 C6 C5 177.455 1.50 -JQ8 C6 C5 C4 120.667 1.50 -JQ8 C6 C5 C 120.667 1.50 -JQ8 C4 C5 C 118.666 1.50 -JQ8 C5 C4 C3 120.307 1.50 -JQ8 C5 C4 H2 119.875 1.50 -JQ8 C3 C4 H2 119.818 1.50 -JQ8 C4 C3 C2 120.334 1.50 -JQ8 C4 C3 H3 119.787 1.50 -JQ8 C2 C3 H3 119.878 1.50 -JQ8 C3 C2 C1 120.052 1.50 -JQ8 C3 C2 H4 119.974 1.50 -JQ8 C1 C2 H4 119.974 1.50 -JQ8 C C1 C2 120.334 1.50 -JQ8 C C1 H5 119.787 1.50 -JQ8 C2 C1 H5 119.878 1.50 -JQ8 C5 C C1 120.307 1.50 -JQ8 C5 C H6 119.875 1.50 -JQ8 C1 C H6 119.818 1.50 +JQ8 O C8 O1 124.498 1.50 +JQ8 O C8 C7 122.327 1.50 +JQ8 O1 C8 C7 113.175 1.50 +JQ8 C8 O1 H1 108.559 3.00 +JQ8 C8 C7 C6 180.000 3.00 +JQ8 C7 C6 C5 180.000 3.00 +JQ8 C6 C5 C4 120.618 1.50 +JQ8 C6 C5 C 120.618 1.50 +JQ8 C4 C5 C 118.763 1.50 +JQ8 C5 C4 C3 120.207 1.50 +JQ8 C5 C4 H2 119.917 1.50 +JQ8 C3 C4 H2 119.876 1.50 +JQ8 C4 C3 C2 120.377 1.50 +JQ8 C4 C3 H3 119.757 1.50 +JQ8 C2 C3 H3 119.867 1.50 +JQ8 C3 C2 C1 120.069 1.50 +JQ8 C3 C2 H4 119.966 1.50 +JQ8 C1 C2 H4 119.966 1.50 +JQ8 C C1 C2 120.377 1.50 +JQ8 C C1 H5 119.757 1.50 +JQ8 C2 C1 H5 119.867 1.50 +JQ8 C5 C C1 120.207 1.50 +JQ8 C5 C H6 119.917 1.50 +JQ8 C1 C H6 119.876 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -103,54 +130,67 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JQ8 other_tor_1 C6 C7 C8 O 90.000 10.0 1 -JQ8 other_tor_3 C5 C6 C7 C8 180.000 10.0 1 -JQ8 other_tor_4 C7 C6 C5 C4 90.000 10.0 1 -JQ8 const_22 C1 C C5 C6 180.000 10.0 2 -JQ8 const_sp2_sp2_2 C3 C4 C5 C6 180.000 5.0 2 -JQ8 const_sp2_sp2_5 C2 C3 C4 C5 0.000 5.0 2 -JQ8 const_sp2_sp2_9 C1 C2 C3 C4 0.000 5.0 2 -JQ8 const_13 C C1 C2 C3 0.000 10.0 2 -JQ8 const_17 C5 C C1 C2 0.000 10.0 2 +JQ8 sp2_sp2_1 O C8 O1 H1 180.000 5.0 2 +JQ8 const_0 C1 C C5 C6 180.000 0.0 1 +JQ8 const_1 C3 C4 C5 C6 180.000 0.0 1 +JQ8 const_2 C2 C3 C4 C5 0.000 0.0 1 +JQ8 const_3 C1 C2 C3 C4 0.000 0.0 1 +JQ8 const_4 C C1 C2 C3 0.000 0.0 1 +JQ8 const_5 C5 C C1 C2 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JQ8 plan-1 C 0.020 -JQ8 plan-1 C1 0.020 -JQ8 plan-1 C2 0.020 -JQ8 plan-1 C3 0.020 -JQ8 plan-1 C4 0.020 -JQ8 plan-1 C5 0.020 -JQ8 plan-1 C6 0.020 -JQ8 plan-1 H2 0.020 -JQ8 plan-1 H3 0.020 -JQ8 plan-1 H4 0.020 -JQ8 plan-1 H5 0.020 -JQ8 plan-1 H6 0.020 -JQ8 plan-2 C7 0.020 -JQ8 plan-2 C8 0.020 -JQ8 plan-2 O 0.020 -JQ8 plan-2 O1 0.020 +JQ8 plan-1 C 0.020 +JQ8 plan-1 C1 0.020 +JQ8 plan-1 C2 0.020 +JQ8 plan-1 C3 0.020 +JQ8 plan-1 C4 0.020 +JQ8 plan-1 C5 0.020 +JQ8 plan-1 C6 0.020 +JQ8 plan-1 H2 0.020 +JQ8 plan-1 H3 0.020 +JQ8 plan-1 H4 0.020 +JQ8 plan-1 H5 0.020 +JQ8 plan-1 H6 0.020 +JQ8 plan-2 C7 0.020 +JQ8 plan-2 C8 0.020 +JQ8 plan-2 O 0.020 +JQ8 plan-2 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JQ8 ring-1 C5 YES +JQ8 ring-1 C4 YES +JQ8 ring-1 C3 YES +JQ8 ring-1 C2 YES +JQ8 ring-1 C1 YES +JQ8 ring-1 C YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JQ8 InChI InChI 1.03 InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11) -JQ8 InChIKey InChI 1.03 XNERWVPQCYSMLC-UHFFFAOYSA-N -JQ8 SMILES_CANONICAL CACTVS 3.385 OC(=O)C#Cc1ccccc1 -JQ8 SMILES CACTVS 3.385 OC(=O)C#Cc1ccccc1 -JQ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1ccc(cc1)C#CC(=O)O -JQ8 SMILES "OpenEye OEToolkits" 2.0.7 c1ccc(cc1)C#CC(=O)O +JQ8 InChI InChI 1.03 "InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)" +JQ8 InChIKey InChI 1.03 XNERWVPQCYSMLC-UHFFFAOYSA-N +JQ8 SMILES_CANONICAL CACTVS 3.385 "OC(=O)C#Cc1ccccc1" +JQ8 SMILES CACTVS 3.385 "OC(=O)C#Cc1ccccc1" +JQ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C#CC(=O)O" +JQ8 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C#CC(=O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JQ8 acedrg 243 "dictionary generator" -JQ8 acedrg_database 11 "data source" -JQ8 rdkit 2017.03.2 "Chemoinformatics tool" -JQ8 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JQ8 acedrg 326 "dictionary generator" +JQ8 acedrg_database 12 "data source" +JQ8 rdkit 2023.03.3 "Chemoinformatics tool" +JQ8 servalcat 0.4.120 'optimization tool' diff --git a/j/JQB.cif b/j/JQB.cif index dae93024b..4e1eeb402 100644 --- a/j/JQB.cif +++ b/j/JQB.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,110 +7,156 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JQB JQB 5-azanyl-3-[1-[(2-oxidanylpyridin-3-yl)methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile NON-POLYMER 39 25 . -# +JQB JQB "5-azanyl-3-[1-[(2-oxidanylpyridin-3-yl)methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile" NON-POLYMER 39 25 . + data_comp_JQB -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JQB C10 C CR15 0 -25.750 21.518 -10.446 -JQB C13 C CR56 0 -23.769 20.750 -11.151 -JQB C15 C CR6 0 -22.039 19.337 -12.030 -JQB C17 C CR16 0 -24.293 18.484 -11.836 -JQB C20 C CSP 0 -19.987 16.924 -11.356 -JQB C22 C CR5 0 -18.559 18.431 -12.775 -JQB O01 O OH1 0 -20.971 23.855 -10.309 -JQB C02 C CR6 0 -21.550 23.440 -9.158 -JQB N03 N NRD6 0 -20.738 23.403 -8.111 -JQB C04 C CR16 0 -21.251 22.997 -6.926 -JQB C05 C CR16 0 -22.570 22.623 -6.755 -JQB C06 C CR16 0 -23.403 22.669 -7.858 -JQB C07 C CR6 0 -22.907 23.081 -9.094 -JQB C08 C CH2 0 -23.817 23.132 -10.301 -JQB N09 N NR5 0 -24.423 21.847 -10.620 -JQB C11 C CR15 0 -25.964 20.239 -10.850 -JQB C12 C CR56 0 -24.715 19.715 -11.309 -JQB C14 C CR16 0 -22.439 20.567 -11.506 -JQB C16 C CR16 0 -22.971 18.310 -12.187 -JQB C18 C CR5 0 -20.633 19.116 -12.414 -JQB C19 C CR5 0 -19.751 18.089 -12.133 -JQB N21 N NSP 0 -20.176 15.962 -10.757 -JQB N23 N NR5 0 -18.773 19.607 -13.392 -JQB N24 N NRD5 0 -20.041 20.041 -13.184 -JQB N25 N NH2 0 -17.375 17.769 -12.820 -JQB H1 H H 0 -26.397 22.090 -10.102 -JQB H2 H H 0 -24.913 17.785 -11.946 -JQB H15 H H 0 -20.613 24.637 -10.354 -JQB H3 H H 0 -20.676 22.970 -6.183 -JQB H4 H H 0 -22.892 22.346 -5.915 -JQB H5 H H 0 -24.309 22.421 -7.781 -JQB H7 H H 0 -23.315 23.441 -11.081 -JQB H8 H H 0 -24.531 23.780 -10.131 -JQB H9 H H 0 -26.784 19.782 -10.832 -JQB H10 H H 0 -21.809 21.253 -11.402 -JQB H11 H H 0 -22.697 17.487 -12.537 -JQB H12 H H 0 -18.197 20.065 -13.876 -JQB H13 H H 0 -17.351 16.910 -12.660 -JQB H14 H H 0 -16.641 18.204 -13.008 +JQB C10 C1 C CR15 0 3.643 -1.017 0.439 +JQB C13 C2 C CR56 0 1.459 -1.123 -0.056 +JQB C15 C3 C CR6 0 -0.803 -1.882 -0.342 +JQB C17 C4 C CR16 0 0.908 -3.399 0.547 +JQB C20 C5 C CSP 0 -2.630 0.845 -0.977 +JQB C22 C6 C CR5 0 -4.234 -0.973 -1.459 +JQB O01 O1 O OH1 0 0.318 2.729 -1.184 +JQB C02 C7 C CR6 0 0.806 2.822 0.062 +JQB N03 N1 N N20 0 0.187 3.666 0.891 +JQB C04 C8 C CR16 0 0.665 3.772 2.147 +JQB C05 C9 C CR16 0 1.744 3.063 2.612 +JQB C06 C10 C CR16 0 2.374 2.198 1.750 +JQB C07 C11 C CR6 0 1.919 2.050 0.443 +JQB C08 C12 C CH2 0 2.629 1.092 -0.490 +JQB N09 N2 N NH0 0 2.572 -0.299 -0.053 +JQB C11 C13 C CR15 0 3.248 -2.274 0.750 +JQB C12 C14 C CR56 0 1.856 -2.378 0.446 +JQB C14 C15 C CR16 0 0.146 -0.884 -0.452 +JQB C16 C16 C CR16 0 -0.382 -3.157 0.149 +JQB C18 C17 C CR5 0 -2.201 -1.664 -0.771 +JQB C19 C18 C CR5 0 -2.965 -0.535 -1.071 +JQB N21 N3 N NSP 0 -2.365 1.953 -0.900 +JQB N23 N4 N NH1 0 -4.180 -2.322 -1.412 +JQB N24 N5 N N20 0 -2.959 -2.750 -1.014 +JQB N25 N6 N NH2 0 -5.339 -0.296 -1.828 +JQB H1 H1 H H 0 4.509 -0.682 0.540 +JQB H2 H2 H H 0 1.156 -4.242 0.880 +JQB H15 H15 H H 0 -0.360 3.256 -1.280 +JQB H3 H3 H H 0 0.231 4.366 2.735 +JQB H4 H4 H H 0 2.045 3.168 3.500 +JQB H5 H5 H H 0 3.119 1.695 2.040 +JQB H7 H7 H H 0 2.236 1.153 -1.384 +JQB H8 H8 H H 0 3.567 1.361 -0.561 +JQB H9 H9 H H 0 3.793 -2.956 1.103 +JQB H10 H10 H H 0 -0.107 -0.042 -0.787 +JQB H11 H11 H H 0 -1.010 -3.850 0.231 +JQB H12 H12 H H 0 -4.837 -2.874 -1.612 +JQB H13 H13 H H 0 -5.328 0.578 -1.844 +JQB H14 H14 H H 0 -6.062 -0.734 -2.051 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JQB C10 C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>} +JQB C13 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>} +JQB C15 C[6a](C[5a]C[5a]N[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H){1|C<2>,1|H<1>,2|C<3>,2|N<3>} +JQB C17 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +JQB C20 C(C[5a]C[5a]2)(N) +JQB C22 C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NHH){1|C<3>} +JQB O01 O(C[6a]C[6a]N[6a])(H) +JQB C02 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(OH){1|C<3>,2|H<1>} +JQB N03 N[6a](C[6a]C[6a]H)(C[6a]C[6a]O){1|C<3>,1|C<4>,1|H<1>} +JQB C04 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|O<2>} +JQB C05 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|C<4>} +JQB C06 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|O<2>} +JQB C07 C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CN[5a]HH){1|C<3>,1|H<1>} +JQB C08 C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2 +JQB N09 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]HH){2|C<3>,2|H<1>} +JQB C11 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>} +JQB C12 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>} +JQB C14 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[5a]C[6a])(H){1|C<4>,1|H<1>,1|N<2>,4|C<3>} +JQB C16 C[6a](C[6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +JQB C18 C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,2|C<3>,3|H<1>} +JQB C19 C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(CN){1|H<1>,2|C<3>} +JQB N21 N(CC[5a]) +JQB N23 N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H){1|C<2>,1|C<3>} +JQB N24 N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|C<2>,1|N<3>,2|C<3>} +JQB N25 N(C[5a]C[5a]N[5a])(H)2 +JQB H1 H(C[5a]C[5a]N[5a]) +JQB H2 H(C[6a]C[5a,6a]C[6a]) +JQB H15 H(OC[6a]) +JQB H3 H(C[6a]C[6a]N[6a]) +JQB H4 H(C[6a]C[6a]2) +JQB H5 H(C[6a]C[6a]2) +JQB H7 H(CC[6a]N[5a]H) +JQB H8 H(CC[6a]N[5a]H) +JQB H9 H(C[5a]C[5a,6a]C[5a]) +JQB H10 H(C[6a]C[5a,6a]C[6a]) +JQB H11 H(C[6a]C[6a]2) +JQB H12 H(N[5a]C[5a]N[5a]) +JQB H13 H(NC[5a]H) +JQB H14 H(NC[5a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JQB C22 N25 SINGLE n 1.357 0.0178 1.357 0.0178 -JQB C20 N21 TRIPLE n 1.149 0.0200 1.149 0.0200 -JQB C22 N23 SINGLE y 1.342 0.0116 1.342 0.0116 -JQB C22 C19 DOUBLE y 1.408 0.0200 1.408 0.0200 -JQB C20 C19 SINGLE n 1.420 0.0100 1.420 0.0100 -JQB N23 N24 SINGLE y 1.352 0.0100 1.352 0.0100 -JQB C18 C19 SINGLE y 1.399 0.0200 1.399 0.0200 -JQB C18 N24 DOUBLE y 1.340 0.0100 1.340 0.0100 -JQB C15 C18 SINGLE n 1.473 0.0100 1.473 0.0100 -JQB C15 C16 DOUBLE y 1.391 0.0100 1.391 0.0100 -JQB C15 C14 SINGLE y 1.391 0.0100 1.391 0.0100 -JQB C17 C16 SINGLE y 1.373 0.0102 1.373 0.0102 -JQB C13 C14 DOUBLE y 1.387 0.0100 1.387 0.0100 -JQB C17 C12 DOUBLE y 1.401 0.0100 1.401 0.0100 -JQB C13 C12 SINGLE y 1.412 0.0100 1.412 0.0100 -JQB C13 N09 SINGLE y 1.383 0.0100 1.383 0.0100 -JQB C11 C12 SINGLE y 1.431 0.0170 1.431 0.0170 -JQB C08 N09 SINGLE n 1.456 0.0100 1.456 0.0100 -JQB C10 N09 SINGLE y 1.377 0.0100 1.377 0.0100 -JQB C07 C08 SINGLE n 1.510 0.0100 1.510 0.0100 -JQB C10 C11 DOUBLE y 1.356 0.0149 1.356 0.0149 -JQB O01 C02 SINGLE n 1.352 0.0176 1.352 0.0176 -JQB C02 C07 DOUBLE y 1.395 0.0127 1.395 0.0127 -JQB C06 C07 SINGLE y 1.392 0.0100 1.392 0.0100 -JQB C02 N03 SINGLE y 1.318 0.0120 1.318 0.0120 -JQB C05 C06 DOUBLE y 1.376 0.0166 1.376 0.0166 -JQB N03 C04 DOUBLE y 1.347 0.0113 1.347 0.0113 -JQB C04 C05 SINGLE y 1.374 0.0152 1.374 0.0152 -JQB C10 H1 SINGLE n 1.082 0.0130 0.930 0.0100 -JQB C17 H2 SINGLE n 1.082 0.0130 0.940 0.0143 -JQB O01 H15 SINGLE n 0.966 0.0059 0.861 0.0200 -JQB C04 H3 SINGLE n 1.082 0.0130 0.940 0.0133 -JQB C05 H4 SINGLE n 1.082 0.0130 0.942 0.0124 -JQB C06 H5 SINGLE n 1.082 0.0130 0.943 0.0173 -JQB C08 H7 SINGLE n 1.089 0.0100 0.979 0.0121 -JQB C08 H8 SINGLE n 1.089 0.0100 0.979 0.0121 -JQB C11 H9 SINGLE n 1.082 0.0130 0.939 0.0147 -JQB C14 H10 SINGLE n 1.082 0.0130 0.937 0.0100 -JQB C16 H11 SINGLE n 1.082 0.0130 0.935 0.0100 -JQB N23 H12 SINGLE n 1.016 0.0100 0.881 0.0200 -JQB N25 H13 SINGLE n 1.016 0.0100 0.874 0.0200 -JQB N25 H14 SINGLE n 1.016 0.0100 0.874 0.0200 +JQB C22 N25 SINGLE n 1.346 0.0200 1.346 0.0200 +JQB C20 N21 TRIPLE n 1.142 0.0107 1.142 0.0107 +JQB C22 N23 SINGLE y 1.352 0.0100 1.352 0.0100 +JQB C22 C19 DOUBLE y 1.408 0.0200 1.408 0.0200 +JQB C20 C19 SINGLE n 1.422 0.0102 1.422 0.0102 +JQB N23 N24 SINGLE y 1.349 0.0148 1.349 0.0148 +JQB C18 C19 SINGLE y 1.384 0.0166 1.384 0.0166 +JQB C18 N24 DOUBLE y 1.337 0.0141 1.337 0.0141 +JQB C15 C18 SINGLE n 1.469 0.0100 1.469 0.0100 +JQB C15 C16 DOUBLE y 1.414 0.0178 1.414 0.0178 +JQB C15 C14 SINGLE y 1.372 0.0170 1.372 0.0170 +JQB C17 C16 SINGLE y 1.371 0.0121 1.371 0.0121 +JQB C13 C14 DOUBLE y 1.391 0.0100 1.391 0.0100 +JQB C17 C12 DOUBLE y 1.400 0.0136 1.400 0.0136 +JQB C13 C12 SINGLE y 1.410 0.0100 1.410 0.0100 +JQB C13 N09 SINGLE y 1.382 0.0100 1.382 0.0100 +JQB C11 C12 SINGLE y 1.430 0.0125 1.430 0.0125 +JQB C08 N09 SINGLE n 1.457 0.0100 1.457 0.0100 +JQB C10 N09 SINGLE y 1.379 0.0100 1.379 0.0100 +JQB C07 C08 SINGLE n 1.511 0.0100 1.511 0.0100 +JQB C10 C11 DOUBLE y 1.355 0.0117 1.355 0.0117 +JQB O01 C02 SINGLE n 1.331 0.0182 1.331 0.0182 +JQB C02 C07 DOUBLE y 1.397 0.0200 1.397 0.0200 +JQB C06 C07 SINGLE y 1.392 0.0100 1.392 0.0100 +JQB C02 N03 SINGLE y 1.330 0.0149 1.330 0.0149 +JQB C05 C06 DOUBLE y 1.378 0.0164 1.378 0.0164 +JQB N03 C04 DOUBLE y 1.347 0.0100 1.347 0.0100 +JQB C04 C05 SINGLE y 1.373 0.0197 1.373 0.0197 +JQB C10 H1 SINGLE n 1.085 0.0150 0.934 0.0100 +JQB C17 H2 SINGLE n 1.085 0.0150 0.940 0.0139 +JQB O01 H15 SINGLE n 0.966 0.0059 0.862 0.0200 +JQB C04 H3 SINGLE n 1.085 0.0150 0.942 0.0125 +JQB C05 H4 SINGLE n 1.085 0.0150 0.943 0.0128 +JQB C06 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +JQB C08 H7 SINGLE n 1.092 0.0100 0.979 0.0122 +JQB C08 H8 SINGLE n 1.092 0.0100 0.979 0.0122 +JQB C11 H9 SINGLE n 1.085 0.0150 0.941 0.0100 +JQB C14 H10 SINGLE n 1.085 0.0150 0.942 0.0103 +JQB C16 H11 SINGLE n 1.085 0.0150 0.940 0.0101 +JQB N23 H12 SINGLE n 1.013 0.0120 0.881 0.0200 +JQB N25 H13 SINGLE n 1.013 0.0120 0.874 0.0200 +JQB N25 H14 SINGLE n 1.013 0.0120 0.874 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -119,73 +164,74 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JQB N09 C10 C11 109.459 1.50 -JQB N09 C10 H1 124.932 1.50 -JQB C11 C10 H1 125.609 1.50 -JQB C14 C13 C12 121.863 1.50 -JQB C14 C13 N09 130.180 1.50 -JQB C12 C13 N09 107.957 1.50 -JQB C18 C15 C16 120.189 1.50 -JQB C18 C15 C14 120.136 1.61 -JQB C16 C15 C14 119.675 1.64 -JQB C16 C17 C12 119.206 1.50 -JQB C16 C17 H2 120.759 1.50 -JQB C12 C17 H2 120.035 1.50 -JQB N21 C20 C19 178.257 1.50 -JQB N25 C22 N23 123.588 1.50 -JQB N25 C22 C19 130.132 1.60 -JQB N23 C22 C19 106.281 2.30 -JQB C02 O01 H15 120.000 3.00 -JQB O01 C02 C07 119.474 3.00 -JQB O01 C02 N03 117.281 3.00 -JQB C07 C02 N03 123.246 1.58 -JQB C02 N03 C04 116.575 1.50 -JQB N03 C04 C05 123.156 1.50 -JQB N03 C04 H3 118.100 1.60 -JQB C05 C04 H3 118.745 1.50 -JQB C06 C05 C04 118.195 1.50 -JQB C06 C05 H4 120.909 1.50 -JQB C04 C05 H4 120.897 1.50 -JQB C07 C06 C05 120.554 1.50 -JQB C07 C06 H5 119.268 1.50 -JQB C05 C06 H5 120.177 1.50 -JQB C08 C07 C02 120.972 1.56 -JQB C08 C07 C06 120.754 1.50 -JQB C02 C07 C06 118.274 1.61 -JQB N09 C08 C07 113.445 1.50 -JQB N09 C08 H7 108.730 1.50 -JQB N09 C08 H8 108.730 1.50 -JQB C07 C08 H7 109.047 1.50 -JQB C07 C08 H8 109.047 1.50 -JQB H7 C08 H8 107.872 1.50 -JQB C13 N09 C08 125.980 1.50 -JQB C13 N09 C10 108.340 1.50 -JQB C08 N09 C10 125.679 1.50 -JQB C12 C11 C10 107.653 1.50 -JQB C12 C11 H9 126.220 1.50 -JQB C10 C11 H9 126.126 1.50 -JQB C17 C12 C13 119.232 1.50 -JQB C17 C12 C11 134.178 1.50 -JQB C13 C12 C11 106.590 1.50 -JQB C15 C14 C13 119.509 1.58 -JQB C15 C14 H10 119.396 1.50 -JQB C13 C14 H10 121.094 1.50 -JQB C15 C16 C17 120.515 1.50 -JQB C15 C16 H11 119.925 1.50 -JQB C17 C16 H11 119.560 1.50 -JQB C19 C18 N24 111.677 3.00 -JQB C19 C18 C15 131.090 2.53 -JQB N24 C18 C15 117.233 1.50 -JQB C22 C19 C20 125.200 2.00 -JQB C22 C19 C18 108.896 3.00 -JQB C20 C19 C18 125.904 2.48 -JQB C22 N23 N24 108.785 1.50 -JQB C22 N23 H12 128.125 3.00 -JQB N24 N23 H12 123.091 3.00 -JQB N23 N24 C18 104.362 1.50 -JQB C22 N25 H13 119.832 1.50 -JQB C22 N25 H14 119.832 1.50 -JQB H13 N25 H14 120.336 1.50 +JQB N09 C10 C11 109.626 1.50 +JQB N09 C10 H1 124.893 1.50 +JQB C11 C10 H1 125.481 1.83 +JQB C14 C13 C12 121.734 1.50 +JQB C14 C13 N09 130.373 2.15 +JQB C12 C13 N09 107.894 1.50 +JQB C18 C15 C16 120.248 1.59 +JQB C18 C15 C14 120.645 1.50 +JQB C16 C15 C14 119.107 1.50 +JQB C16 C17 C12 118.911 1.50 +JQB C16 C17 H2 120.837 1.50 +JQB C12 C17 H2 120.252 1.50 +JQB N21 C20 C19 180.000 3.00 +JQB N25 C22 N23 123.169 1.50 +JQB N25 C22 C19 131.349 1.50 +JQB N23 C22 C19 105.482 1.50 +JQB C02 O01 H15 109.411 1.50 +JQB O01 C02 C07 120.029 1.50 +JQB O01 C02 N03 116.527 3.00 +JQB C07 C02 N03 123.444 1.61 +JQB C02 N03 C04 116.692 1.50 +JQB N03 C04 C05 123.307 1.50 +JQB N03 C04 H3 118.039 1.55 +JQB C05 C04 H3 118.654 1.50 +JQB C06 C05 C04 118.283 1.50 +JQB C06 C05 H4 120.874 1.50 +JQB C04 C05 H4 120.843 1.50 +JQB C07 C06 C05 120.543 1.50 +JQB C07 C06 H5 119.270 1.50 +JQB C05 C06 H5 120.187 1.50 +JQB C08 C07 C02 121.715 2.19 +JQB C08 C07 C06 120.553 2.22 +JQB C02 C07 C06 117.731 1.50 +JQB N09 C08 C07 113.488 1.55 +JQB N09 C08 H7 108.828 1.50 +JQB N09 C08 H8 108.828 1.50 +JQB C07 C08 H7 109.028 1.50 +JQB C07 C08 H8 109.028 1.50 +JQB H7 C08 H8 107.841 1.50 +JQB C13 N09 C08 126.164 1.50 +JQB C13 N09 C10 108.214 1.50 +JQB C08 N09 C10 125.622 2.04 +JQB C12 C11 C10 107.717 1.50 +JQB C12 C11 H9 126.201 1.50 +JQB C10 C11 H9 126.082 1.50 +JQB C17 C12 C13 118.989 1.50 +JQB C17 C12 C11 134.462 2.47 +JQB C13 C12 C11 106.549 1.50 +JQB C15 C14 C13 119.501 2.56 +JQB C15 C14 H10 119.599 1.50 +JQB C13 C14 H10 120.900 1.50 +JQB C15 C16 C17 121.757 1.50 +JQB C15 C16 H11 119.274 1.50 +JQB C17 C16 H11 118.969 1.50 +JQB C19 C18 N24 110.522 3.00 +JQB C19 C18 C15 130.968 3.00 +JQB N24 C18 C15 118.509 1.90 +JQB C22 C19 C20 125.777 3.00 +JQB C22 C19 C18 109.347 3.00 +JQB C20 C19 C18 124.876 3.00 +JQB C22 N23 N24 109.898 1.50 +JQB C22 N23 H12 126.273 1.50 +JQB N24 N23 H12 123.829 3.00 +JQB N23 N24 C18 104.750 1.50 +JQB C22 N25 H13 119.669 1.50 +JQB C22 N25 H14 119.669 1.50 +JQB H13 N25 H14 120.661 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -196,96 +242,132 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JQB const_20 C11 C10 N09 C08 180.000 10.0 2 -JQB const_71 N09 C10 C11 C12 0.000 10.0 2 -JQB const_sp2_sp2_9 C04 C05 C06 C07 0.000 5.0 2 -JQB const_sp2_sp2_6 C05 C06 C07 C08 180.000 5.0 2 -JQB sp2_sp3_8 C02 C07 C08 N09 -90.000 10.0 6 -JQB sp2_sp3_2 C13 N09 C08 C07 -90.000 10.0 6 -JQB const_32 C10 C11 C12 C17 180.000 10.0 2 -JQB const_64 N24 C18 C19 C20 180.000 10.0 2 -JQB const_61 C19 C18 N24 N23 0.000 10.0 2 -JQB const_26 C14 C13 N09 C08 0.000 10.0 2 -JQB const_27 C17 C12 C13 C14 0.000 10.0 2 -JQB const_35 C12 C13 C14 C15 0.000 10.0 2 -JQB const_59 C22 N23 N24 C18 0.000 10.0 2 -JQB const_40 C13 C14 C15 C18 180.000 10.0 2 -JQB const_45 C18 C15 C16 C17 180.000 10.0 2 -JQB sp2_sp2_5 C16 C15 C18 C19 180.000 5.0 2 -JQB const_51 C13 C12 C17 C16 0.000 10.0 2 -JQB const_47 C15 C16 C17 C12 0.000 10.0 2 -JQB other_tor_1 N21 C20 C19 C22 90.000 10.0 1 -JQB const_70 C20 C19 C22 N25 0.000 10.0 2 -JQB const_57 N25 C22 N23 N24 180.000 10.0 2 -JQB sp2_sp2_1 N23 C22 N25 H13 180.000 5.0 2 -JQB sp2_sp2_9 C07 C02 O01 H15 180.000 5.0 2 -JQB const_sp2_sp2_4 O01 C02 C07 C08 0.000 5.0 2 -JQB const_76 O01 C02 N03 C04 180.000 10.0 2 -JQB const_17 C05 C04 N03 C02 0.000 10.0 2 -JQB const_13 N03 C04 C05 C06 0.000 10.0 2 +JQB const_0 C11 C10 N09 C08 180.000 0.0 1 +JQB const_1 N09 C10 C11 C12 0.000 0.0 1 +JQB const_2 C04 C05 C06 C07 0.000 0.0 1 +JQB const_3 C05 C06 C07 C08 180.000 0.0 1 +JQB sp2_sp3_1 C02 C07 C08 N09 -90.000 20.0 6 +JQB sp2_sp3_2 C13 N09 C08 C07 -90.000 20.0 6 +JQB const_4 C10 C11 C12 C17 180.000 0.0 1 +JQB const_5 N24 C18 C19 C20 180.000 0.0 1 +JQB const_6 C19 C18 N24 N23 0.000 0.0 1 +JQB const_7 C14 C13 N09 C08 0.000 0.0 1 +JQB const_8 C17 C12 C13 C14 0.000 0.0 1 +JQB const_9 C12 C13 C14 C15 0.000 0.0 1 +JQB const_10 C22 N23 N24 C18 0.000 0.0 1 +JQB const_11 C13 C14 C15 C18 180.000 0.0 1 +JQB const_12 C18 C15 C16 C17 180.000 0.0 1 +JQB sp2_sp2_1 C16 C15 C18 C19 180.000 5.0 2 +JQB const_13 C13 C12 C17 C16 0.000 0.0 1 +JQB const_14 C15 C16 C17 C12 0.000 0.0 1 +JQB const_15 C20 C19 C22 N25 0.000 0.0 1 +JQB const_16 N25 C22 N23 N24 180.000 0.0 1 +JQB sp2_sp2_2 N23 C22 N25 H13 180.000 5.0 2 +JQB sp2_sp2_3 C07 C02 O01 H15 180.000 5.0 2 +JQB const_17 O01 C02 C07 C08 0.000 0.0 1 +JQB const_18 O01 C02 N03 C04 180.000 0.0 1 +JQB const_19 C05 C04 N03 C02 0.000 0.0 1 +JQB const_20 N03 C04 C05 C06 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JQB plan-1 C08 0.020 -JQB plan-1 C10 0.020 -JQB plan-1 C11 0.020 -JQB plan-1 C12 0.020 -JQB plan-1 C13 0.020 -JQB plan-1 C14 0.020 -JQB plan-1 C15 0.020 -JQB plan-1 C16 0.020 -JQB plan-1 C17 0.020 -JQB plan-1 C18 0.020 -JQB plan-1 H1 0.020 -JQB plan-1 H10 0.020 -JQB plan-1 H11 0.020 -JQB plan-1 H2 0.020 -JQB plan-1 H9 0.020 -JQB plan-1 N09 0.020 -JQB plan-2 C02 0.020 -JQB plan-2 C04 0.020 -JQB plan-2 C05 0.020 -JQB plan-2 C06 0.020 -JQB plan-2 C07 0.020 -JQB plan-2 C08 0.020 -JQB plan-2 H3 0.020 -JQB plan-2 H4 0.020 -JQB plan-2 H5 0.020 -JQB plan-2 N03 0.020 -JQB plan-2 O01 0.020 -JQB plan-3 C15 0.020 -JQB plan-3 C18 0.020 -JQB plan-3 C19 0.020 -JQB plan-3 C20 0.020 -JQB plan-3 C22 0.020 -JQB plan-3 H12 0.020 -JQB plan-3 N23 0.020 -JQB plan-3 N24 0.020 -JQB plan-3 N25 0.020 -JQB plan-4 C22 0.020 -JQB plan-4 H13 0.020 -JQB plan-4 H14 0.020 -JQB plan-4 N25 0.020 +JQB plan-1 C08 0.020 +JQB plan-1 C10 0.020 +JQB plan-1 C11 0.020 +JQB plan-1 C12 0.020 +JQB plan-1 C13 0.020 +JQB plan-1 C14 0.020 +JQB plan-1 C17 0.020 +JQB plan-1 H1 0.020 +JQB plan-1 H9 0.020 +JQB plan-1 N09 0.020 +JQB plan-2 C02 0.020 +JQB plan-2 C04 0.020 +JQB plan-2 C05 0.020 +JQB plan-2 C06 0.020 +JQB plan-2 C07 0.020 +JQB plan-2 C08 0.020 +JQB plan-2 H3 0.020 +JQB plan-2 H4 0.020 +JQB plan-2 H5 0.020 +JQB plan-2 N03 0.020 +JQB plan-2 O01 0.020 +JQB plan-3 C11 0.020 +JQB plan-3 C12 0.020 +JQB plan-3 C13 0.020 +JQB plan-3 C14 0.020 +JQB plan-3 C15 0.020 +JQB plan-3 C16 0.020 +JQB plan-3 C17 0.020 +JQB plan-3 C18 0.020 +JQB plan-3 H10 0.020 +JQB plan-3 H11 0.020 +JQB plan-3 H2 0.020 +JQB plan-3 N09 0.020 +JQB plan-4 C15 0.020 +JQB plan-4 C18 0.020 +JQB plan-4 C19 0.020 +JQB plan-4 C20 0.020 +JQB plan-4 C22 0.020 +JQB plan-4 H12 0.020 +JQB plan-4 N23 0.020 +JQB plan-4 N24 0.020 +JQB plan-4 N25 0.020 +JQB plan-5 C22 0.020 +JQB plan-5 H13 0.020 +JQB plan-5 H14 0.020 +JQB plan-5 N25 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JQB ring-1 C10 YES +JQB ring-1 C13 YES +JQB ring-1 N09 YES +JQB ring-1 C11 YES +JQB ring-1 C12 YES +JQB ring-2 C02 YES +JQB ring-2 N03 YES +JQB ring-2 C04 YES +JQB ring-2 C05 YES +JQB ring-2 C06 YES +JQB ring-2 C07 YES +JQB ring-3 C13 YES +JQB ring-3 C15 YES +JQB ring-3 C17 YES +JQB ring-3 C12 YES +JQB ring-3 C14 YES +JQB ring-3 C16 YES +JQB ring-4 C22 YES +JQB ring-4 C18 YES +JQB ring-4 C19 YES +JQB ring-4 N23 YES +JQB ring-4 N24 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JQB InChI InChI 1.03 InChI=1S/C18H14N6O/c19-9-14-16(22-23-17(14)20)12-4-3-11-5-7-24(15(11)8-12)10-13-2-1-6-21-18(13)25/h1-8H,10H2,(H,21,25)(H3,20,22,23) -JQB InChIKey InChI 1.03 RTLAMMYDMUSFRK-UHFFFAOYSA-N -JQB SMILES_CANONICAL CACTVS 3.385 Nc1[nH]nc(c2ccc3ccn(Cc4cccnc4O)c3c2)c1C#N -JQB SMILES CACTVS 3.385 Nc1[nH]nc(c2ccc3ccn(Cc4cccnc4O)c3c2)c1C#N -JQB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(c(nc1)O)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N -JQB SMILES "OpenEye OEToolkits" 2.0.7 c1cc(c(nc1)O)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N +JQB InChI InChI 1.03 "InChI=1S/C18H14N6O/c19-9-14-16(22-23-17(14)20)12-4-3-11-5-7-24(15(11)8-12)10-13-2-1-6-21-18(13)25/h1-8H,10H2,(H,21,25)(H3,20,22,23)" +JQB InChIKey InChI 1.03 RTLAMMYDMUSFRK-UHFFFAOYSA-N +JQB SMILES_CANONICAL CACTVS 3.385 "Nc1[nH]nc(c2ccc3ccn(Cc4cccnc4O)c3c2)c1C#N" +JQB SMILES CACTVS 3.385 "Nc1[nH]nc(c2ccc3ccn(Cc4cccnc4O)c3c2)c1C#N" +JQB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(nc1)O)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N" +JQB SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(nc1)O)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JQB acedrg 243 "dictionary generator" -JQB acedrg_database 11 "data source" -JQB rdkit 2017.03.2 "Chemoinformatics tool" -JQB refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JQB acedrg 326 "dictionary generator" +JQB acedrg_database 12 "data source" +JQB rdkit 2023.03.3 "Chemoinformatics tool" +JQB servalcat 0.4.120 'optimization tool' diff --git a/j/JQT.cif b/j/JQT.cif index 5770961fe..7be0c077f 100644 --- a/j/JQT.cif +++ b/j/JQT.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,190 +7,275 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JQT JQT "(2~{S},4~{R})-1-[[5-chloranyl-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxylic acid" NON-POLYMER 78 46 . -# +JQT JQT "(2~{S},4~{R})-1-[[5-chloranyl-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxylic acid" NON-POLYMER 78 46 . + data_comp_JQT -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JQT C02 C CSP 0 -2.565 16.951 -29.844 -JQT C03 C CR6 0 -1.946 16.756 -28.566 -JQT C04 C CR16 0 -0.877 17.553 -28.180 -JQT C05 C CR16 0 -0.294 17.348 -26.944 -JQT C06 C CR16 0 -0.772 16.357 -26.097 -JQT C07 C CR6 0 -1.840 15.556 -26.474 -JQT C08 C CR16 0 -2.421 15.764 -27.713 -JQT C09 C CH2 0 -2.360 14.483 -25.560 -JQT C11 C CR6 0 -2.257 12.078 -25.321 -JQT C12 C CR6 0 -1.157 11.258 -25.014 -JQT C13 C CR16 0 -1.373 10.127 -24.233 -JQT C14 C CR6 0 -2.639 9.820 -23.775 -JQT C15 C CR6 0 -3.734 10.630 -24.081 -JQT C16 C CR16 0 -3.534 11.765 -24.860 -JQT C18 C CH2 0 -5.466 11.031 -22.488 -JQT C19 C CR6 0 -6.664 10.321 -21.915 -JQT C20 C CR6 0 -7.990 10.790 -22.075 -JQT C21 C CR6 0 -9.054 10.057 -21.500 -JQT C22 C CR16 0 -8.773 8.887 -20.785 -JQT C23 C CR16 0 -7.475 8.432 -20.631 -JQT C24 C CR16 0 -6.435 9.148 -21.194 -JQT C25 C CR6 0 -10.481 10.494 -21.625 -JQT C26 C CR16 0 -11.227 10.192 -22.773 -JQT C27 C CR16 0 -12.543 10.589 -22.891 -JQT C28 C CR66 0 -13.144 11.291 -21.858 -JQT C29 C CR66 0 -12.418 11.604 -20.712 -JQT C30 C CR16 0 -11.100 11.202 -20.594 -JQT C32 C CH2 0 -15.099 12.061 -20.777 -JQT C33 C CH2 0 -14.219 12.940 -19.956 -JQT C35 C CH3 0 -8.250 12.064 -22.857 -JQT C36 C CH2 0 0.224 11.602 -25.519 -JQT C38 C CH2 0 0.248 10.213 -27.569 -JQT C39 C CH1 0 1.507 10.086 -28.405 -JQT C40 C CH2 0 1.819 11.517 -28.808 -JQT C41 C CH1 0 1.467 12.302 -27.540 -JQT C42 C C 0 1.121 13.763 -27.869 -JQT N01 N NSP 0 -3.022 17.119 -30.885 -JQT N37 N NT 0 0.322 11.568 -26.989 -JQT O10 O O2 0 -2.023 13.197 -26.098 -JQT O17 O O2 0 -4.958 10.279 -23.599 -JQT O31 O O2 0 -14.457 11.679 -22.004 -JQT O34 O O2 0 -12.970 12.297 -19.655 -JQT O43 O OH1 0 2.569 9.568 -27.617 -JQT O44 O OC -1 1.879 14.616 -27.444 -JQT O45 O O 0 0.117 13.969 -28.531 -JQT CL CL CL 0 -2.874 8.396 -22.800 -JQT H1 H H 0 -0.549 18.225 -28.751 -JQT H2 H H 0 0.429 17.881 -26.675 -JQT H3 H H 0 -0.365 16.227 -25.255 -JQT H4 H H 0 -3.149 15.225 -27.981 -JQT H5 H H 0 -3.331 14.561 -25.477 -JQT H6 H H 0 -1.966 14.582 -24.670 -JQT H7 H H 0 -0.654 9.567 -24.015 -JQT H8 H H 0 -4.265 12.322 -25.072 -JQT H9 H H 0 -4.772 11.106 -21.801 -JQT H10 H H 0 -5.696 11.933 -22.781 -JQT H11 H H 0 -9.484 8.401 -20.402 -JQT H12 H H 0 -7.302 7.639 -20.146 -JQT H13 H H 0 -5.550 8.841 -21.090 -JQT H14 H H 0 -10.817 9.712 -23.474 -JQT H15 H H 0 -13.025 10.382 -23.663 -JQT H16 H H 0 -10.610 11.408 -19.818 -JQT H17 H H 0 -15.933 12.542 -20.982 -JQT H18 H H 0 -15.318 11.252 -20.259 -JQT H19 H H 0 -14.682 13.162 -19.115 -JQT H20 H H 0 -14.046 13.773 -20.452 -JQT H21 H H 0 -9.200 12.224 -22.950 -JQT H22 H H 0 -7.856 11.987 -23.741 -JQT H23 H H 0 -7.846 12.815 -22.393 -JQT H24 H H 0 0.871 10.977 -25.144 -JQT H25 H H 0 0.460 12.495 -25.209 -JQT H26 H H 0 -0.554 10.120 -28.129 -JQT H27 H H 0 0.224 9.524 -26.869 -JQT H28 H H 0 1.347 9.511 -29.204 -JQT H29 H H 0 1.262 11.797 -29.578 -JQT H30 H H 0 2.776 11.620 -29.042 -JQT H31 H H 0 2.222 12.269 -26.901 -JQT H33 H H 0 2.528 8.720 -27.639 +JQT C02 C1 C CSP 0 -2.248 17.305 -29.723 +JQT C03 C2 C CR6 0 -1.717 16.970 -28.427 +JQT C04 C3 C CR16 0 -0.643 17.675 -27.914 +JQT C05 C4 C CR16 0 -0.150 17.338 -26.670 +JQT C06 C5 C CR16 0 -0.722 16.307 -25.943 +JQT C07 C6 C CR6 0 -1.793 15.592 -26.449 +JQT C08 C7 C CR16 0 -2.290 15.940 -27.697 +JQT C09 C8 C CH2 0 -2.413 14.482 -25.647 +JQT C11 C9 C CR6 0 -1.834 12.182 -24.873 +JQT C12 C10 C CR6 0 -0.849 11.191 -24.916 +JQT C13 C11 C CR16 0 -1.091 9.991 -24.243 +JQT C14 C12 C CR6 0 -2.274 9.794 -23.564 +JQT C15 C13 C CR6 0 -3.264 10.776 -23.523 +JQT C16 C14 C CR16 0 -3.028 11.977 -24.179 +JQT C18 C15 C CH2 0 -5.499 11.352 -22.560 +JQT C19 C16 C CR6 0 -6.682 10.706 -21.861 +JQT C20 C17 C CR6 0 -8.031 11.025 -22.159 +JQT C21 C18 C CR6 0 -9.067 10.435 -21.385 +JQT C22 C19 C CR16 0 -8.725 9.441 -20.461 +JQT C23 C20 C CR16 0 -7.414 9.125 -20.187 +JQT C24 C21 C CR16 0 -6.405 9.757 -20.877 +JQT C25 C22 C CR6 0 -10.550 10.583 -21.591 +JQT C26 C23 C CR16 0 -11.150 10.444 -22.849 +JQT C27 C24 C CR16 0 -12.508 10.614 -23.037 +JQT C28 C25 C CR66 0 -13.308 10.966 -21.971 +JQT C29 C26 C CR66 0 -12.739 11.153 -20.718 +JQT C30 C27 C CR16 0 -11.376 10.991 -20.542 +JQT C32 C28 C CH2 0 -15.478 11.267 -21.025 +JQT C33 C29 C CH2 0 -14.820 11.959 -19.878 +JQT C35 C30 C CH3 0 -8.334 12.105 -23.184 +JQT C36 C31 C CH2 0 0.454 11.410 -25.654 +JQT C38 C32 C CH2 0 0.003 10.165 -27.796 +JQT C39 C33 C CH1 0 1.169 9.887 -28.722 +JQT C40 C34 C CH2 0 1.649 11.273 -29.121 +JQT C41 C35 C CH1 0 1.452 12.110 -27.847 +JQT C42 C36 C C 0 1.121 13.576 -28.173 +JQT N01 N1 N NSP 0 -2.669 17.570 -30.752 +JQT N37 N2 N N30 0 0.338 11.454 -27.128 +JQT O10 O1 O O 0 -1.518 13.348 -25.562 +JQT O17 O2 O O 0 -4.386 10.459 -22.809 +JQT O31 O3 O O 0 -14.659 11.137 -22.204 +JQT O34 O4 O O 0 -13.467 11.538 -19.611 +JQT O43 O5 O OH1 0 2.217 9.189 -28.045 +JQT O44 O6 O OC -1 1.994 14.426 -27.884 +JQT O45 O7 O O 0 0.013 13.828 -28.702 +JQT CL CL1 CL CL 0 -2.547 8.285 -22.739 +JQT H1 H1 H H 0 -0.250 18.377 -28.406 +JQT H2 H2 H H 0 0.578 17.809 -26.314 +JQT H3 H3 H H 0 -0.375 16.088 -25.093 +JQT H4 H4 H H 0 -3.023 15.462 -28.054 +JQT H5 H5 H H 0 -3.256 14.203 -26.063 +JQT H6 H6 H H 0 -2.613 14.809 -24.745 +JQT H7 H7 H H 0 -0.450 9.315 -24.254 +JQT H8 H8 H H 0 -3.679 12.644 -24.163 +JQT H9 H9 H H 0 -5.783 11.717 -23.420 +JQT H10 H10 H H 0 -5.181 12.102 -22.015 +JQT H11 H11 H H 0 -9.410 9.004 -19.981 +JQT H12 H12 H H 0 -7.208 8.477 -19.531 +JQT H13 H13 H H 0 -5.508 9.535 -20.687 +JQT H14 H14 H H 0 -10.620 10.175 -23.585 +JQT H15 H15 H H 0 -12.890 10.477 -23.879 +JQT H16 H16 H H 0 -11.006 11.117 -19.690 +JQT H17 H17 H H 0 -15.761 10.367 -20.732 +JQT H18 H18 H H 0 -16.302 11.758 -21.261 +JQT H19 H19 H H 0 -15.364 11.816 -19.066 +JQT H20 H20 H H 0 -14.823 12.932 -20.050 +JQT H21 H21 H H 0 -9.257 12.388 -23.119 +JQT H22 H22 H H 0 -8.164 11.764 -24.079 +JQT H23 H23 H H 0 -7.777 12.884 -23.022 +JQT H24 H24 H H 0 0.844 12.256 -25.341 +JQT H25 H25 H H 0 1.084 10.696 -25.411 +JQT H26 H26 H H 0 -0.101 9.438 -27.143 +JQT H27 H27 H H 0 -0.831 10.251 -28.306 +JQT H28 H28 H H 0 0.876 9.377 -29.511 +JQT H29 H29 H H 0 1.124 11.624 -29.859 +JQT H30 H30 H H 0 2.585 11.252 -29.382 +JQT H31 H31 H H 0 2.273 12.076 -27.300 +JQT H33 H33 H H 0 2.004 8.382 -27.938 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JQT C02 C(C[6a]C[6a]2)(N) +JQT C03 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|H<1>} +JQT C04 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +JQT C05 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|C<4>} +JQT C06 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +JQT C07 C[6a](C[6a]C[6a]H)2(CHHO){1|C<2>,1|C<3>,1|H<1>} +JQT C08 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +JQT C09 C(C[6a]C[6a]2)(OC[6a])(H)2 +JQT C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,1|H<1>,1|O<2>} +JQT C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN[5]HH){1|Cl<1>,1|C<3>,1|H<1>} +JQT C13 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,2|O<2>} +JQT C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(Cl){1|C<3>,1|C<4>,1|H<1>} +JQT C15 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(OC){1|C<3>,1|H<1>,1|O<2>} +JQT C16 C[6a](C[6a]C[6a]O)2(H){1|Cl<1>,1|C<3>,1|C<4>} +JQT C18 C(C[6a]C[6a]2)(OC[6a])(H)2 +JQT C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHO){1|H<1>,2|C<3>} +JQT C20 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(CH3){2|H<1>,3|C<3>} +JQT C21 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>} +JQT C22 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +JQT C23 C[6a](C[6a]C[6a]H)2(H){1|C<4>,2|C<3>} +JQT C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +JQT C25 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,1|O<2>,2|H<1>,3|C<3>} +JQT C26 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]2)(H){1|H<1>,1|O<2>,3|C<3>} +JQT C27 C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(H){1|C<4>,1|O<2>,2|C<3>} +JQT C28 C[6,6a](C[6,6a]C[6a]O[6])(C[6a]C[6a]H)(O[6]C[6]){1|C<3>,1|C<4>,4|H<1>} +JQT C29 C[6,6a](C[6,6a]C[6a]O[6])(C[6a]C[6a]H)(O[6]C[6]){1|C<4>,2|C<3>,3|H<1>} +JQT C30 C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]2)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>} +JQT C32 C[6](O[6]C[6,6a])(C[6]O[6]HH)(H)2{2|C<3>} +JQT C33 C[6](O[6]C[6,6a])(C[6]O[6]HH)(H)2{2|C<3>} +JQT C35 C(C[6a]C[6a]2)(H)3 +JQT C36 C(C[6a]C[6a]2)(N[5]C[5]2)(H)2 +JQT C38 C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>} +JQT C39 C[5](C[5]C[5]HH)(C[5]N[5]HH)(OH)(H){1|C<3>,1|C<4>,1|H<1>} +JQT C40 C[5](C[5]C[5]HO)(C[5]N[5]CH)(H)2{1|C<4>,2|H<1>} +JQT C41 C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|O<2>,3|H<1>} +JQT C42 C(C[5]C[5]N[5]H)(O)2 +JQT N01 N(CC[6a]) +JQT N37 N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH){1|O<2>,3|H<1>} +JQT O10 O(C[6a]C[6a]2)(CC[6a]HH) +JQT O17 O(C[6a]C[6a]2)(CC[6a]HH) +JQT O31 O[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH){1|O<2>,2|C<3>,3|H<1>} +JQT O34 O[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH){1|O<2>,2|C<3>,3|H<1>} +JQT O43 O(C[5]C[5]2H)(H) +JQT O44 O(CC[5]O) +JQT O45 O(CC[5]O) +JQT CL Cl(C[6a]C[6a]2) +JQT H1 H(C[6a]C[6a]2) +JQT H2 H(C[6a]C[6a]2) +JQT H3 H(C[6a]C[6a]2) +JQT H4 H(C[6a]C[6a]2) +JQT H5 H(CC[6a]HO) +JQT H6 H(CC[6a]HO) +JQT H7 H(C[6a]C[6a]2) +JQT H8 H(C[6a]C[6a]2) +JQT H9 H(CC[6a]HO) +JQT H10 H(CC[6a]HO) +JQT H11 H(C[6a]C[6a]2) +JQT H12 H(C[6a]C[6a]2) +JQT H13 H(C[6a]C[6a]2) +JQT H14 H(C[6a]C[6a]2) +JQT H15 H(C[6a]C[6,6a]C[6a]) +JQT H16 H(C[6a]C[6,6a]C[6a]) +JQT H17 H(C[6]C[6]O[6]H) +JQT H18 H(C[6]C[6]O[6]H) +JQT H19 H(C[6]C[6]O[6]H) +JQT H20 H(C[6]C[6]O[6]H) +JQT H21 H(CC[6a]HH) +JQT H22 H(CC[6a]HH) +JQT H23 H(CC[6a]HH) +JQT H24 H(CC[6a]N[5]H) +JQT H25 H(CC[6a]N[5]H) +JQT H26 H(C[5]C[5]N[5]H) +JQT H27 H(C[5]C[5]N[5]H) +JQT H28 H(C[5]C[5]2O) +JQT H29 H(C[5]C[5]2H) +JQT H30 H(C[5]C[5]2H) +JQT H31 H(C[5]C[5]N[5]C) +JQT H33 H(OC[5]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JQT C42 O45 DOUBLE n 1.218 0.0200 1.218 0.0200 -JQT C02 N01 TRIPLE n 1.149 0.0200 1.149 0.0200 -JQT C39 O43 SINGLE n 1.420 0.0105 1.420 0.0105 -JQT C39 C40 SINGLE n 1.520 0.0100 1.520 0.0100 -JQT C40 C41 SINGLE n 1.534 0.0126 1.534 0.0126 -JQT C02 C03 SINGLE n 1.433 0.0140 1.433 0.0140 -JQT C42 O44 SINGLE n 1.218 0.0200 1.218 0.0200 -JQT C41 C42 SINGLE n 1.536 0.0100 1.536 0.0100 -JQT C38 C39 SINGLE n 1.512 0.0154 1.512 0.0154 -JQT C41 N37 SINGLE n 1.466 0.0100 1.466 0.0100 -JQT C03 C04 DOUBLE y 1.384 0.0119 1.384 0.0119 -JQT C03 C08 SINGLE y 1.389 0.0100 1.389 0.0100 -JQT C04 C05 SINGLE y 1.377 0.0109 1.377 0.0109 -JQT C07 C08 DOUBLE y 1.382 0.0100 1.382 0.0100 -JQT C38 N37 SINGLE n 1.470 0.0108 1.470 0.0108 -JQT C36 N37 SINGLE n 1.470 0.0100 1.470 0.0100 -JQT C05 C06 DOUBLE y 1.383 0.0105 1.383 0.0105 -JQT C06 C07 SINGLE y 1.383 0.0105 1.383 0.0105 -JQT C07 C09 SINGLE n 1.502 0.0100 1.502 0.0100 -JQT C12 C36 SINGLE n 1.508 0.0100 1.508 0.0100 -JQT C09 O10 SINGLE n 1.432 0.0146 1.432 0.0146 -JQT C11 O10 SINGLE n 1.381 0.0100 1.381 0.0100 -JQT C11 C12 SINGLE y 1.394 0.0135 1.394 0.0135 -JQT C12 C13 DOUBLE y 1.387 0.0100 1.387 0.0100 -JQT C11 C16 DOUBLE y 1.389 0.0100 1.389 0.0100 -JQT C20 C35 SINGLE n 1.511 0.0100 1.511 0.0100 -JQT C13 C14 SINGLE y 1.377 0.0100 1.377 0.0100 -JQT C15 C16 SINGLE y 1.388 0.0104 1.388 0.0104 -JQT C26 C27 DOUBLE y 1.376 0.0100 1.376 0.0100 -JQT C27 C28 SINGLE y 1.382 0.0100 1.382 0.0100 -JQT C25 C26 SINGLE y 1.398 0.0100 1.398 0.0100 -JQT C14 C15 DOUBLE y 1.392 0.0100 1.392 0.0100 -JQT C14 CL SINGLE n 1.741 0.0126 1.741 0.0126 -JQT C15 O17 SINGLE n 1.360 0.0100 1.360 0.0100 -JQT C18 O17 SINGLE n 1.432 0.0146 1.432 0.0146 -JQT C18 C19 SINGLE n 1.502 0.0100 1.502 0.0100 -JQT C28 O31 SINGLE n 1.375 0.0100 1.375 0.0100 -JQT C32 O31 SINGLE n 1.433 0.0100 1.433 0.0100 -JQT C28 C29 DOUBLE y 1.388 0.0106 1.388 0.0106 -JQT C19 C20 DOUBLE y 1.403 0.0100 1.403 0.0100 -JQT C20 C21 SINGLE y 1.402 0.0100 1.402 0.0100 -JQT C21 C25 SINGLE n 1.495 0.0101 1.495 0.0101 -JQT C25 C30 DOUBLE y 1.392 0.0100 1.392 0.0100 -JQT C19 C24 SINGLE y 1.392 0.0100 1.392 0.0100 -JQT C21 C22 DOUBLE y 1.396 0.0100 1.396 0.0100 -JQT C32 C33 SINGLE n 1.484 0.0131 1.484 0.0131 -JQT C29 C30 SINGLE y 1.377 0.0127 1.377 0.0127 -JQT C29 O34 SINGLE n 1.377 0.0100 1.377 0.0100 -JQT C23 C24 DOUBLE y 1.383 0.0105 1.383 0.0105 -JQT C22 C23 SINGLE y 1.384 0.0100 1.384 0.0100 -JQT C33 O34 SINGLE n 1.433 0.0100 1.433 0.0100 -JQT C04 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -JQT C05 H2 SINGLE n 1.082 0.0130 0.938 0.0101 -JQT C06 H3 SINGLE n 1.082 0.0130 0.944 0.0174 -JQT C08 H4 SINGLE n 1.082 0.0130 0.944 0.0123 -JQT C09 H5 SINGLE n 1.089 0.0100 0.978 0.0133 -JQT C09 H6 SINGLE n 1.089 0.0100 0.978 0.0133 -JQT C13 H7 SINGLE n 1.082 0.0130 0.937 0.0118 -JQT C16 H8 SINGLE n 1.082 0.0130 0.943 0.0179 -JQT C18 H9 SINGLE n 1.089 0.0100 0.978 0.0133 -JQT C18 H10 SINGLE n 1.089 0.0100 0.978 0.0133 -JQT C22 H11 SINGLE n 1.082 0.0130 0.943 0.0170 -JQT C23 H12 SINGLE n 1.082 0.0130 0.945 0.0184 -JQT C24 H13 SINGLE n 1.082 0.0130 0.942 0.0167 -JQT C26 H14 SINGLE n 1.082 0.0130 0.943 0.0100 -JQT C27 H15 SINGLE n 1.082 0.0130 0.934 0.0129 -JQT C30 H16 SINGLE n 1.082 0.0130 0.940 0.0113 -JQT C32 H17 SINGLE n 1.089 0.0100 0.985 0.0200 -JQT C32 H18 SINGLE n 1.089 0.0100 0.985 0.0200 -JQT C33 H19 SINGLE n 1.089 0.0100 0.985 0.0200 -JQT C33 H20 SINGLE n 1.089 0.0100 0.985 0.0200 -JQT C35 H21 SINGLE n 1.089 0.0100 0.971 0.0135 -JQT C35 H22 SINGLE n 1.089 0.0100 0.971 0.0135 -JQT C35 H23 SINGLE n 1.089 0.0100 0.971 0.0135 -JQT C36 H24 SINGLE n 1.089 0.0100 0.974 0.0143 -JQT C36 H25 SINGLE n 1.089 0.0100 0.974 0.0143 -JQT C38 H26 SINGLE n 1.089 0.0100 0.982 0.0109 -JQT C38 H27 SINGLE n 1.089 0.0100 0.982 0.0109 -JQT C39 H28 SINGLE n 1.089 0.0100 0.998 0.0200 -JQT C40 H29 SINGLE n 1.089 0.0100 0.991 0.0200 -JQT C40 H30 SINGLE n 1.089 0.0100 0.991 0.0200 -JQT C41 H31 SINGLE n 1.089 0.0100 0.990 0.0121 -JQT O43 H33 SINGLE n 0.970 0.0120 0.849 0.0200 +JQT C42 O45 DOUBLE n 1.252 0.0117 1.252 0.0117 +JQT C02 N01 TRIPLE n 1.143 0.0104 1.143 0.0104 +JQT C39 O43 SINGLE n 1.419 0.0200 1.419 0.0200 +JQT C39 C40 SINGLE n 1.519 0.0100 1.519 0.0100 +JQT C40 C41 SINGLE n 1.536 0.0100 1.536 0.0100 +JQT C02 C03 SINGLE n 1.440 0.0100 1.440 0.0100 +JQT C42 O44 SINGLE n 1.252 0.0117 1.252 0.0117 +JQT C41 C42 SINGLE n 1.536 0.0100 1.536 0.0100 +JQT C38 C39 SINGLE n 1.511 0.0101 1.511 0.0101 +JQT C41 N37 SINGLE n 1.470 0.0119 1.470 0.0119 +JQT C03 C04 DOUBLE y 1.384 0.0100 1.384 0.0100 +JQT C03 C08 SINGLE y 1.388 0.0100 1.388 0.0100 +JQT C04 C05 SINGLE y 1.380 0.0112 1.380 0.0112 +JQT C07 C08 DOUBLE y 1.387 0.0100 1.387 0.0100 +JQT C38 N37 SINGLE n 1.475 0.0127 1.475 0.0127 +JQT C36 N37 SINGLE n 1.468 0.0100 1.468 0.0100 +JQT C05 C06 DOUBLE y 1.383 0.0130 1.383 0.0130 +JQT C06 C07 SINGLE y 1.383 0.0121 1.383 0.0121 +JQT C07 C09 SINGLE n 1.501 0.0100 1.501 0.0100 +JQT C12 C36 SINGLE n 1.508 0.0100 1.508 0.0100 +JQT C09 O10 SINGLE n 1.434 0.0150 1.434 0.0150 +JQT C11 O10 SINGLE n 1.380 0.0100 1.380 0.0100 +JQT C11 C12 SINGLE y 1.395 0.0100 1.395 0.0100 +JQT C12 C13 DOUBLE y 1.394 0.0105 1.394 0.0105 +JQT C11 C16 DOUBLE y 1.390 0.0100 1.390 0.0100 +JQT C20 C35 SINGLE n 1.511 0.0100 1.511 0.0100 +JQT C13 C14 SINGLE y 1.379 0.0100 1.379 0.0100 +JQT C15 C16 SINGLE y 1.384 0.0100 1.384 0.0100 +JQT C26 C27 DOUBLE y 1.382 0.0100 1.382 0.0100 +JQT C27 C28 SINGLE y 1.380 0.0100 1.380 0.0100 +JQT C25 C26 SINGLE y 1.397 0.0100 1.397 0.0100 +JQT C14 C15 DOUBLE y 1.396 0.0100 1.396 0.0100 +JQT C14 CL SINGLE n 1.741 0.0100 1.741 0.0100 +JQT C15 O17 SINGLE n 1.359 0.0100 1.359 0.0100 +JQT C18 O17 SINGLE n 1.434 0.0150 1.434 0.0150 +JQT C18 C19 SINGLE n 1.506 0.0123 1.506 0.0123 +JQT C28 O31 SINGLE n 1.378 0.0100 1.378 0.0100 +JQT C32 O31 SINGLE n 1.435 0.0116 1.435 0.0116 +JQT C28 C29 DOUBLE y 1.388 0.0100 1.388 0.0100 +JQT C19 C20 DOUBLE y 1.401 0.0111 1.401 0.0111 +JQT C20 C21 SINGLE y 1.407 0.0100 1.407 0.0100 +JQT C21 C25 SINGLE n 1.494 0.0100 1.494 0.0100 +JQT C25 C30 DOUBLE y 1.391 0.0100 1.391 0.0100 +JQT C19 C24 SINGLE y 1.394 0.0100 1.394 0.0100 +JQT C21 C22 DOUBLE y 1.396 0.0100 1.396 0.0100 +JQT C32 C33 SINGLE n 1.479 0.0200 1.479 0.0200 +JQT C29 C30 SINGLE y 1.383 0.0102 1.383 0.0102 +JQT C29 O34 SINGLE n 1.376 0.0100 1.376 0.0100 +JQT C23 C24 DOUBLE y 1.383 0.0130 1.383 0.0130 +JQT C22 C23 SINGLE y 1.380 0.0100 1.380 0.0100 +JQT C33 O34 SINGLE n 1.435 0.0116 1.435 0.0116 +JQT C04 H1 SINGLE n 1.085 0.0150 0.943 0.0163 +JQT C05 H2 SINGLE n 1.085 0.0150 0.938 0.0100 +JQT C06 H3 SINGLE n 1.085 0.0150 0.944 0.0143 +JQT C08 H4 SINGLE n 1.085 0.0150 0.945 0.0132 +JQT C09 H5 SINGLE n 1.092 0.0100 0.980 0.0134 +JQT C09 H6 SINGLE n 1.092 0.0100 0.980 0.0134 +JQT C13 H7 SINGLE n 1.085 0.0150 0.932 0.0100 +JQT C16 H8 SINGLE n 1.085 0.0150 0.934 0.0119 +JQT C18 H9 SINGLE n 1.092 0.0100 0.980 0.0134 +JQT C18 H10 SINGLE n 1.092 0.0100 0.980 0.0134 +JQT C22 H11 SINGLE n 1.085 0.0150 0.944 0.0150 +JQT C23 H12 SINGLE n 1.085 0.0150 0.945 0.0197 +JQT C24 H13 SINGLE n 1.085 0.0150 0.944 0.0143 +JQT C26 H14 SINGLE n 1.085 0.0150 0.946 0.0100 +JQT C27 H15 SINGLE n 1.085 0.0150 0.934 0.0114 +JQT C30 H16 SINGLE n 1.085 0.0150 0.938 0.0100 +JQT C32 H17 SINGLE n 1.092 0.0100 0.988 0.0200 +JQT C32 H18 SINGLE n 1.092 0.0100 0.988 0.0200 +JQT C33 H19 SINGLE n 1.092 0.0100 0.988 0.0200 +JQT C33 H20 SINGLE n 1.092 0.0100 0.988 0.0200 +JQT C35 H21 SINGLE n 1.092 0.0100 0.972 0.0144 +JQT C35 H22 SINGLE n 1.092 0.0100 0.972 0.0144 +JQT C35 H23 SINGLE n 1.092 0.0100 0.972 0.0144 +JQT C36 H24 SINGLE n 1.092 0.0100 0.982 0.0100 +JQT C36 H25 SINGLE n 1.092 0.0100 0.982 0.0100 +JQT C38 H26 SINGLE n 1.092 0.0100 0.981 0.0181 +JQT C38 H27 SINGLE n 1.092 0.0100 0.981 0.0181 +JQT C39 H28 SINGLE n 1.092 0.0100 0.984 0.0200 +JQT C40 H29 SINGLE n 1.092 0.0100 0.971 0.0105 +JQT C40 H30 SINGLE n 1.092 0.0100 0.971 0.0105 +JQT C41 H31 SINGLE n 1.092 0.0100 0.986 0.0125 +JQT O43 H33 SINGLE n 0.972 0.0180 0.839 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -199,150 +283,151 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JQT N01 C02 C03 177.968 1.50 -JQT C02 C03 C04 120.015 1.50 -JQT C02 C03 C08 119.556 1.50 -JQT C04 C03 C08 120.429 1.50 -JQT C03 C04 C05 119.147 1.50 -JQT C03 C04 H1 120.666 1.50 -JQT C05 C04 H1 120.186 1.50 -JQT C04 C05 C06 120.057 1.50 -JQT C04 C05 H2 119.971 1.50 -JQT C06 C05 H2 119.971 1.50 -JQT C05 C06 C07 120.485 1.50 -JQT C05 C06 H3 119.769 1.50 -JQT C07 C06 H3 119.746 1.50 -JQT C08 C07 C06 118.725 1.50 -JQT C08 C07 C09 120.554 1.50 -JQT C06 C07 C09 120.721 1.50 -JQT C03 C08 C07 121.156 1.50 -JQT C03 C08 H4 119.587 1.50 -JQT C07 C08 H4 119.257 1.50 -JQT C07 C09 O10 109.292 2.21 -JQT C07 C09 H5 109.862 1.50 -JQT C07 C09 H6 109.862 1.50 -JQT O10 C09 H5 109.697 1.50 -JQT O10 C09 H6 109.697 1.50 -JQT H5 C09 H6 108.398 1.50 -JQT O10 C11 C12 117.092 2.07 -JQT O10 C11 C16 122.017 1.50 -JQT C12 C11 C16 120.890 1.50 -JQT C36 C12 C11 120.437 1.59 -JQT C36 C12 C13 121.364 1.52 -JQT C11 C12 C13 118.199 1.50 -JQT C12 C13 C14 120.340 1.50 -JQT C12 C13 H7 119.851 1.50 -JQT C14 C13 H7 119.808 1.50 -JQT C13 C14 C15 121.644 1.50 -JQT C13 C14 CL 119.457 1.50 -JQT C15 C14 CL 118.899 1.50 -JQT C16 C15 C14 119.171 1.50 -JQT C16 C15 O17 122.774 3.00 -JQT C14 C15 O17 118.055 1.50 -JQT C11 C16 C15 119.755 1.50 -JQT C11 C16 H8 120.313 1.50 -JQT C15 C16 H8 119.932 1.50 -JQT O17 C18 C19 109.567 2.18 -JQT O17 C18 H9 109.697 1.50 -JQT O17 C18 H10 109.697 1.50 -JQT C19 C18 H9 110.054 1.50 -JQT C19 C18 H10 110.054 1.50 -JQT H9 C18 H10 108.398 1.50 -JQT C18 C19 C20 121.094 1.51 -JQT C18 C19 C24 119.903 1.55 -JQT C20 C19 C24 119.003 1.50 -JQT C35 C20 C19 119.998 1.50 -JQT C35 C20 C21 120.523 1.50 -JQT C19 C20 C21 119.479 1.50 -JQT C20 C21 C25 120.366 1.56 -JQT C20 C21 C22 119.098 1.50 -JQT C25 C21 C22 120.536 1.52 -JQT C21 C22 C23 121.379 1.50 -JQT C21 C22 H11 119.123 1.50 -JQT C23 C22 H11 119.497 1.50 -JQT C24 C23 C22 119.814 1.50 -JQT C24 C23 H12 120.099 1.50 -JQT C22 C23 H12 120.087 1.50 -JQT C19 C24 C23 121.222 1.50 -JQT C19 C24 H13 119.162 1.50 -JQT C23 C24 H13 119.621 1.50 -JQT C26 C25 C21 120.687 1.52 -JQT C26 C25 C30 118.598 1.50 -JQT C21 C25 C30 120.715 1.56 -JQT C27 C26 C25 121.035 1.50 -JQT C27 C26 H14 119.845 1.50 -JQT C25 C26 H14 119.121 1.50 -JQT C26 C27 C28 119.730 1.50 -JQT C26 C27 H15 119.918 1.50 -JQT C28 C27 H15 120.352 1.50 -JQT C27 C28 O31 118.129 1.50 -JQT C27 C28 C29 120.091 1.50 -JQT O31 C28 C29 121.780 1.50 -JQT C28 C29 C30 120.124 1.50 -JQT C28 C29 O34 122.658 1.50 -JQT C30 C29 O34 117.218 1.50 -JQT C25 C30 C29 120.422 1.50 -JQT C25 C30 H16 119.353 1.50 -JQT C29 C30 H16 120.225 1.50 -JQT O31 C32 C33 110.782 1.50 -JQT O31 C32 H17 109.362 1.50 -JQT O31 C32 H18 109.362 1.50 -JQT C33 C32 H17 109.125 1.66 -JQT C33 C32 H18 109.125 1.66 -JQT H17 C32 H18 109.013 3.00 -JQT C32 C33 O34 110.782 1.50 -JQT C32 C33 H19 109.125 1.66 -JQT C32 C33 H20 109.125 1.66 -JQT O34 C33 H19 109.362 1.50 -JQT O34 C33 H20 109.362 1.50 -JQT H19 C33 H20 109.013 3.00 -JQT C20 C35 H21 109.601 1.50 -JQT C20 C35 H22 109.601 1.50 -JQT C20 C35 H23 109.601 1.50 -JQT H21 C35 H22 109.348 1.50 -JQT H21 C35 H23 109.348 1.50 -JQT H22 C35 H23 109.348 1.50 -JQT N37 C36 C12 112.586 1.63 -JQT N37 C36 H24 108.936 1.50 -JQT N37 C36 H25 108.936 1.50 -JQT C12 C36 H24 109.139 1.50 -JQT C12 C36 H25 109.139 1.50 -JQT H24 C36 H25 107.959 1.50 -JQT C39 C38 N37 103.268 1.50 -JQT C39 C38 H26 111.058 1.50 -JQT C39 C38 H27 111.058 1.50 -JQT N37 C38 H26 110.819 1.50 -JQT N37 C38 H27 110.819 1.50 -JQT H26 C38 H27 108.952 1.50 -JQT O43 C39 C40 109.789 1.93 -JQT O43 C39 C38 110.264 2.19 -JQT O43 C39 H28 110.852 1.50 -JQT C40 C39 C38 103.430 1.50 -JQT C40 C39 H28 111.491 1.54 -JQT C38 C39 H28 111.046 1.50 -JQT C39 C40 C41 103.234 1.50 -JQT C39 C40 H29 110.841 1.50 -JQT C39 C40 H30 110.841 1.50 -JQT C41 C40 H29 111.200 1.50 -JQT C41 C40 H30 111.200 1.50 -JQT H29 C40 H30 109.113 1.50 -JQT C40 C41 C42 110.031 2.42 -JQT C40 C41 N37 104.326 1.64 -JQT C40 C41 H31 110.149 1.50 -JQT C42 C41 N37 111.420 2.45 -JQT C42 C41 H31 110.011 1.50 -JQT N37 C41 H31 109.403 1.50 -JQT O45 C42 O44 125.868 1.50 -JQT O45 C42 C41 117.066 2.02 -JQT O44 C42 C41 117.066 2.02 -JQT C41 N37 C38 108.807 3.00 -JQT C41 N37 C36 114.147 1.50 -JQT C38 N37 C36 113.127 1.50 -JQT C09 O10 C11 118.066 1.50 -JQT C15 O17 C18 117.072 1.50 -JQT C28 O31 C32 113.316 1.50 -JQT C29 O34 C33 113.316 1.50 -JQT C39 O43 H33 108.359 1.75 +JQT N01 C02 C03 180.000 3.00 +JQT C02 C03 C04 119.970 1.50 +JQT C02 C03 C08 119.493 1.50 +JQT C04 C03 C08 120.537 1.50 +JQT C03 C04 C05 119.068 1.50 +JQT C03 C04 H1 120.681 1.50 +JQT C05 C04 H1 120.252 1.50 +JQT C04 C05 C06 120.177 1.50 +JQT C04 C05 H2 119.912 1.50 +JQT C06 C05 H2 119.912 1.50 +JQT C05 C06 C07 120.500 1.50 +JQT C05 C06 H3 119.767 1.50 +JQT C07 C06 H3 119.733 1.50 +JQT C08 C07 C06 118.680 1.50 +JQT C08 C07 C09 120.316 3.00 +JQT C06 C07 C09 121.004 1.89 +JQT C03 C08 C07 121.038 1.50 +JQT C03 C08 H4 119.776 1.50 +JQT C07 C08 H4 119.186 1.50 +JQT C07 C09 O10 109.078 3.00 +JQT C07 C09 H5 109.908 1.50 +JQT C07 C09 H6 109.908 1.50 +JQT O10 C09 H5 109.776 1.50 +JQT O10 C09 H6 109.776 1.50 +JQT H5 C09 H6 108.452 1.50 +JQT O10 C11 C12 116.961 3.00 +JQT O10 C11 C16 121.913 1.50 +JQT C12 C11 C16 121.126 1.50 +JQT C36 C12 C11 121.001 3.00 +JQT C36 C12 C13 120.912 1.50 +JQT C11 C12 C13 118.087 1.50 +JQT C12 C13 C14 120.110 1.50 +JQT C12 C13 H7 120.127 1.50 +JQT C14 C13 H7 119.763 1.50 +JQT C13 C14 C15 121.281 1.50 +JQT C13 C14 CL 119.600 1.50 +JQT C15 C14 CL 119.119 1.50 +JQT C16 C15 C14 119.932 1.50 +JQT C16 C15 O17 122.589 3.00 +JQT C14 C15 O17 117.479 1.50 +JQT C11 C16 C15 119.464 1.50 +JQT C11 C16 H8 120.460 1.50 +JQT C15 C16 H8 120.075 1.50 +JQT O17 C18 C19 109.418 3.00 +JQT O17 C18 H9 109.776 1.50 +JQT O17 C18 H10 109.776 1.50 +JQT C19 C18 H9 110.066 1.50 +JQT C19 C18 H10 110.066 1.50 +JQT H9 C18 H10 108.452 1.50 +JQT C18 C19 C20 120.873 1.82 +JQT C18 C19 C24 120.108 2.39 +JQT C20 C19 C24 119.019 1.50 +JQT C35 C20 C19 120.178 1.68 +JQT C35 C20 C21 120.344 1.50 +JQT C19 C20 C21 119.478 1.50 +JQT C20 C21 C25 120.312 2.27 +JQT C20 C21 C22 119.090 1.50 +JQT C25 C21 C22 120.598 2.79 +JQT C21 C22 C23 121.328 1.50 +JQT C21 C22 H11 119.164 1.50 +JQT C23 C22 H11 119.508 1.50 +JQT C24 C23 C22 119.935 1.50 +JQT C24 C23 H12 120.038 1.50 +JQT C22 C23 H12 120.026 1.50 +JQT C19 C24 C23 121.149 1.50 +JQT C19 C24 H13 119.246 1.50 +JQT C23 C24 H13 119.605 1.50 +JQT C26 C25 C21 120.743 2.79 +JQT C26 C25 C30 118.065 1.50 +JQT C21 C25 C30 121.192 1.50 +JQT C27 C26 C25 121.513 1.50 +JQT C27 C26 H14 119.159 1.50 +JQT C25 C26 H14 119.327 1.50 +JQT C26 C27 C28 119.652 1.50 +JQT C26 C27 H15 120.468 1.50 +JQT C28 C27 H15 119.880 1.50 +JQT C27 C28 O31 118.141 1.50 +JQT C27 C28 C29 119.951 1.50 +JQT O31 C28 C29 121.908 1.50 +JQT C28 C29 C30 120.047 1.50 +JQT C28 C29 O34 122.747 1.50 +JQT C30 C29 O34 117.205 1.75 +JQT C25 C30 C29 120.771 1.50 +JQT C25 C30 H16 119.448 1.50 +JQT C29 C30 H16 119.781 1.50 +JQT O31 C32 C33 111.161 3.00 +JQT O31 C32 H17 109.350 1.50 +JQT O31 C32 H18 109.350 1.50 +JQT C33 C32 H17 109.275 1.50 +JQT C33 C32 H18 109.275 1.50 +JQT H17 C32 H18 108.431 3.00 +JQT C32 C33 O34 111.161 3.00 +JQT C32 C33 H19 109.275 1.50 +JQT C32 C33 H20 109.275 1.50 +JQT O34 C33 H19 109.350 1.50 +JQT O34 C33 H20 109.350 1.50 +JQT H19 C33 H20 108.431 3.00 +JQT C20 C35 H21 109.577 1.50 +JQT C20 C35 H22 109.577 1.50 +JQT C20 C35 H23 109.577 1.50 +JQT H21 C35 H22 109.334 1.91 +JQT H21 C35 H23 109.334 1.91 +JQT H22 C35 H23 109.334 1.91 +JQT N37 C36 C12 112.740 2.44 +JQT N37 C36 H24 108.845 1.50 +JQT N37 C36 H25 108.845 1.50 +JQT C12 C36 H24 109.093 1.50 +JQT C12 C36 H25 109.093 1.50 +JQT H24 C36 H25 107.948 1.50 +JQT C39 C38 N37 103.083 1.50 +JQT C39 C38 H26 111.096 1.50 +JQT C39 C38 H27 111.096 1.50 +JQT N37 C38 H26 110.849 1.50 +JQT N37 C38 H27 110.849 1.50 +JQT H26 C38 H27 109.139 1.50 +JQT O43 C39 C40 109.501 3.00 +JQT O43 C39 C38 110.301 3.00 +JQT O43 C39 H28 110.811 1.50 +JQT C40 C39 C38 103.077 1.50 +JQT C40 C39 H28 111.526 1.52 +JQT C38 C39 H28 111.424 1.50 +JQT C39 C40 C41 103.314 1.50 +JQT C39 C40 H29 110.965 1.50 +JQT C39 C40 H30 110.965 1.50 +JQT C41 C40 H29 111.087 1.50 +JQT C41 C40 H30 111.087 1.50 +JQT H29 C40 H30 109.056 1.50 +JQT C40 C41 C42 111.136 2.44 +JQT C40 C41 N37 104.573 2.14 +JQT C40 C41 H31 110.210 1.50 +JQT C42 C41 N37 111.233 3.00 +JQT C42 C41 H31 109.653 1.50 +JQT N37 C41 H31 109.516 1.50 +JQT O45 C42 O44 125.569 1.52 +JQT O45 C42 C41 117.215 3.00 +JQT O44 C42 C41 117.215 3.00 +JQT C41 N37 C38 108.211 3.00 +JQT C41 N37 C36 113.135 2.52 +JQT C38 N37 C36 113.100 1.89 +JQT C09 O10 C11 117.953 1.72 +JQT C15 O17 C18 117.269 2.67 +JQT C28 O31 C32 112.959 1.50 +JQT C29 O34 C33 112.959 1.50 +JQT C39 O43 H33 108.853 2.92 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -353,53 +438,53 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JQT other_tor_1 N01 C02 C03 C04 90.000 10.0 1 -JQT const_30 C12 C13 C14 CL 180.000 10.0 2 -JQT const_36 CL C14 C15 O17 0.000 10.0 2 -JQT const_39 O17 C15 C16 C11 180.000 10.0 2 -JQT sp2_sp2_7 C16 C15 O17 C18 180.000 5.0 2 -JQT sp2_sp3_26 C20 C19 C18 O17 -90.000 10.0 6 -JQT sp3_sp3_67 C19 C18 O17 C15 180.000 10.0 3 -JQT const_44 C18 C19 C20 C35 0.000 10.0 2 -JQT const_95 C18 C19 C24 C23 180.000 10.0 2 -JQT const_48 C35 C20 C21 C25 0.000 10.0 2 -JQT sp2_sp3_19 C19 C20 C35 H21 150.000 10.0 6 -JQT const_49 C20 C21 C22 C23 0.000 10.0 2 -JQT sp2_sp2_9 C20 C21 C25 C26 180.000 5.0 2 -JQT const_53 C21 C22 C23 C24 0.000 10.0 2 -JQT const_57 C22 C23 C24 C19 0.000 10.0 2 -JQT const_sp2_sp2_3 C02 C03 C04 C05 180.000 5.0 2 -JQT const_83 C02 C03 C08 C07 180.000 10.0 2 -JQT const_63 C21 C25 C26 C27 180.000 10.0 2 -JQT const_89 C26 C25 C30 C29 0.000 10.0 2 -JQT const_65 C25 C26 C27 C28 0.000 10.0 2 -JQT const_70 C26 C27 C28 O31 180.000 10.0 2 -JQT const_73 C27 C28 C29 C30 0.000 10.0 2 -JQT sp2_sp2_2 C27 C28 O31 C32 180.000 5.0 2 -JQT const_77 C28 C29 C30 C25 0.000 10.0 2 -JQT sp2_sp2_3 C28 C29 O34 C33 0.000 5.0 2 -JQT sp3_sp3_4 O31 C32 C33 O34 60.000 10.0 3 -JQT sp3_sp3_1 C33 C32 O31 C28 -60.000 10.0 3 -JQT sp3_sp3_13 C32 C33 O34 C29 -60.000 10.0 3 -JQT const_sp2_sp2_5 C03 C04 C05 C06 0.000 5.0 2 -JQT sp3_sp3_58 C12 C36 N37 C41 180.000 10.0 3 -JQT sp3_sp3_17 N37 C38 C39 O43 180.000 10.0 3 -JQT sp3_sp3_53 C39 C38 N37 C36 -60.000 10.0 3 -JQT sp3_sp3_28 O43 C39 C40 C41 180.000 10.0 3 -JQT sp3_sp3_49 C40 C39 O43 H33 180.000 10.0 3 -JQT sp3_sp3_35 C39 C40 C41 C42 180.000 10.0 3 -JQT sp2_sp3_1 O45 C42 C41 C40 0.000 10.0 6 -JQT sp3_sp3_46 C42 C41 N37 C36 -60.000 10.0 3 -JQT const_sp2_sp2_9 C04 C05 C06 C07 0.000 5.0 2 -JQT const_14 C05 C06 C07 C09 180.000 10.0 2 -JQT const_19 C09 C07 C08 C03 180.000 10.0 2 -JQT sp2_sp3_8 C08 C07 C09 O10 -90.000 10.0 6 -JQT sp3_sp3_64 C07 C09 O10 C11 180.000 10.0 3 -JQT const_87 O10 C11 C16 C15 180.000 10.0 2 -JQT sp2_sp2_5 C12 C11 O10 C09 180.000 5.0 2 -JQT const_24 O10 C11 C12 C36 0.000 10.0 2 -JQT const_27 C36 C12 C13 C14 180.000 10.0 2 -JQT sp2_sp3_14 C11 C12 C36 N37 -90.000 10.0 6 +JQT const_0 C12 C13 C14 CL 180.000 0.0 1 +JQT const_1 CL C14 C15 O17 0.000 0.0 1 +JQT const_2 O17 C15 C16 C11 180.000 0.0 1 +JQT sp2_sp2_1 C16 C15 O17 C18 180.000 5.0 2 +JQT sp2_sp3_1 C20 C19 C18 O17 -90.000 20.0 6 +JQT sp2_sp3_2 C19 C18 O17 C15 180.000 20.0 3 +JQT const_3 C18 C19 C20 C35 0.000 0.0 1 +JQT const_4 C18 C19 C24 C23 180.000 0.0 1 +JQT const_5 C35 C20 C21 C25 0.000 0.0 1 +JQT sp2_sp3_3 C19 C20 C35 H21 150.000 20.0 6 +JQT const_6 C20 C21 C22 C23 0.000 0.0 1 +JQT sp2_sp2_2 C20 C21 C25 C26 180.000 5.0 2 +JQT const_7 C21 C22 C23 C24 0.000 0.0 1 +JQT const_8 C22 C23 C24 C19 0.000 0.0 1 +JQT const_9 C02 C03 C04 C05 180.000 0.0 1 +JQT const_10 C02 C03 C08 C07 180.000 0.0 1 +JQT const_11 C21 C25 C26 C27 180.000 0.0 1 +JQT const_12 C26 C25 C30 C29 0.000 0.0 1 +JQT const_13 C25 C26 C27 C28 0.000 0.0 1 +JQT const_14 C26 C27 C28 O31 180.000 0.0 1 +JQT const_15 C27 C28 C29 C30 0.000 0.0 1 +JQT sp2_sp2_3 C27 C28 O31 C32 180.000 5.0 1 +JQT const_16 C28 C29 C30 C25 0.000 0.0 1 +JQT sp2_sp2_4 C28 C29 O34 C33 0.000 5.0 1 +JQT sp3_sp3_1 O31 C32 C33 O34 60.000 10.0 3 +JQT sp2_sp3_4 C33 C32 O31 C28 -60.000 20.0 3 +JQT sp2_sp3_5 C32 C33 O34 C29 -60.000 20.0 3 +JQT const_17 C03 C04 C05 C06 0.000 0.0 1 +JQT sp3_sp3_2 C12 C36 N37 C41 -60.000 10.0 3 +JQT sp3_sp3_3 N37 C38 C39 O43 180.000 10.0 3 +JQT sp3_sp3_4 C39 C38 N37 C36 -60.000 10.0 3 +JQT sp3_sp3_5 O43 C39 C40 C41 180.000 10.0 3 +JQT sp3_sp3_6 C40 C39 O43 H33 180.000 10.0 3 +JQT sp3_sp3_7 C39 C40 C41 C42 180.000 10.0 3 +JQT sp2_sp3_6 O45 C42 C41 C40 0.000 20.0 6 +JQT sp3_sp3_8 C42 C41 N37 C36 -60.000 10.0 3 +JQT const_18 C04 C05 C06 C07 0.000 0.0 1 +JQT const_19 C05 C06 C07 C09 180.000 0.0 1 +JQT const_20 C09 C07 C08 C03 180.000 0.0 1 +JQT sp2_sp3_7 C08 C07 C09 O10 -90.000 20.0 6 +JQT sp2_sp3_8 C07 C09 O10 C11 180.000 20.0 3 +JQT const_21 O10 C11 C16 C15 180.000 0.0 1 +JQT sp2_sp2_5 C12 C11 O10 C09 180.000 5.0 2 +JQT const_22 O10 C11 C12 C36 0.000 0.0 1 +JQT const_23 C36 C12 C13 C14 180.000 0.0 1 +JQT sp2_sp3_9 C11 C12 C36 N37 -90.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -408,84 +493,128 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -JQT chir_1 C39 O43 C38 C40 negative -JQT chir_2 C41 N37 C42 C40 positive -JQT chir_3 N37 C41 C38 C36 negative +JQT chir_1 C39 O43 C38 C40 negative +JQT chir_2 C41 N37 C42 C40 positive +JQT chir_3 N37 C41 C38 C36 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JQT plan-1 C11 0.020 -JQT plan-1 C12 0.020 -JQT plan-1 C13 0.020 -JQT plan-1 C14 0.020 -JQT plan-1 C15 0.020 -JQT plan-1 C16 0.020 -JQT plan-1 C36 0.020 -JQT plan-1 CL 0.020 -JQT plan-1 H7 0.020 -JQT plan-1 H8 0.020 -JQT plan-1 O10 0.020 -JQT plan-1 O17 0.020 -JQT plan-2 C18 0.020 -JQT plan-2 C19 0.020 -JQT plan-2 C20 0.020 -JQT plan-2 C21 0.020 -JQT plan-2 C22 0.020 -JQT plan-2 C23 0.020 -JQT plan-2 C24 0.020 -JQT plan-2 C25 0.020 -JQT plan-2 C35 0.020 -JQT plan-2 H11 0.020 -JQT plan-2 H12 0.020 -JQT plan-2 H13 0.020 -JQT plan-3 C02 0.020 -JQT plan-3 C03 0.020 -JQT plan-3 C04 0.020 -JQT plan-3 C05 0.020 -JQT plan-3 C06 0.020 -JQT plan-3 C07 0.020 -JQT plan-3 C08 0.020 -JQT plan-3 C09 0.020 -JQT plan-3 H1 0.020 -JQT plan-3 H2 0.020 -JQT plan-3 H3 0.020 -JQT plan-3 H4 0.020 -JQT plan-4 C21 0.020 -JQT plan-4 C25 0.020 -JQT plan-4 C26 0.020 -JQT plan-4 C27 0.020 -JQT plan-4 C28 0.020 -JQT plan-4 C29 0.020 -JQT plan-4 C30 0.020 -JQT plan-4 H14 0.020 -JQT plan-4 H15 0.020 -JQT plan-4 H16 0.020 -JQT plan-4 O31 0.020 -JQT plan-4 O34 0.020 -JQT plan-5 C41 0.020 -JQT plan-5 C42 0.020 -JQT plan-5 O44 0.020 -JQT plan-5 O45 0.020 +JQT plan-1 C11 0.020 +JQT plan-1 C12 0.020 +JQT plan-1 C13 0.020 +JQT plan-1 C14 0.020 +JQT plan-1 C15 0.020 +JQT plan-1 C16 0.020 +JQT plan-1 C36 0.020 +JQT plan-1 CL 0.020 +JQT plan-1 H7 0.020 +JQT plan-1 H8 0.020 +JQT plan-1 O10 0.020 +JQT plan-1 O17 0.020 +JQT plan-2 C18 0.020 +JQT plan-2 C19 0.020 +JQT plan-2 C20 0.020 +JQT plan-2 C21 0.020 +JQT plan-2 C22 0.020 +JQT plan-2 C23 0.020 +JQT plan-2 C24 0.020 +JQT plan-2 C25 0.020 +JQT plan-2 C35 0.020 +JQT plan-2 H11 0.020 +JQT plan-2 H12 0.020 +JQT plan-2 H13 0.020 +JQT plan-3 C02 0.020 +JQT plan-3 C03 0.020 +JQT plan-3 C04 0.020 +JQT plan-3 C05 0.020 +JQT plan-3 C06 0.020 +JQT plan-3 C07 0.020 +JQT plan-3 C08 0.020 +JQT plan-3 C09 0.020 +JQT plan-3 H1 0.020 +JQT plan-3 H2 0.020 +JQT plan-3 H3 0.020 +JQT plan-3 H4 0.020 +JQT plan-4 C21 0.020 +JQT plan-4 C25 0.020 +JQT plan-4 C26 0.020 +JQT plan-4 C27 0.020 +JQT plan-4 C28 0.020 +JQT plan-4 C29 0.020 +JQT plan-4 C30 0.020 +JQT plan-4 H14 0.020 +JQT plan-4 H15 0.020 +JQT plan-4 H16 0.020 +JQT plan-4 O31 0.020 +JQT plan-4 O34 0.020 +JQT plan-5 C41 0.020 +JQT plan-5 C42 0.020 +JQT plan-5 O44 0.020 +JQT plan-5 O45 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JQT ring-1 C11 YES +JQT ring-1 C12 YES +JQT ring-1 C13 YES +JQT ring-1 C14 YES +JQT ring-1 C15 YES +JQT ring-1 C16 YES +JQT ring-2 C19 YES +JQT ring-2 C20 YES +JQT ring-2 C21 YES +JQT ring-2 C22 YES +JQT ring-2 C23 YES +JQT ring-2 C24 YES +JQT ring-3 C03 YES +JQT ring-3 C04 YES +JQT ring-3 C05 YES +JQT ring-3 C06 YES +JQT ring-3 C07 YES +JQT ring-3 C08 YES +JQT ring-4 C25 YES +JQT ring-4 C26 YES +JQT ring-4 C27 YES +JQT ring-4 C28 YES +JQT ring-4 C29 YES +JQT ring-4 C30 YES +JQT ring-5 C28 NO +JQT ring-5 C29 NO +JQT ring-5 C32 NO +JQT ring-5 C33 NO +JQT ring-5 O31 NO +JQT ring-5 O34 NO +JQT ring-6 C38 NO +JQT ring-6 C39 NO +JQT ring-6 C40 NO +JQT ring-6 C41 NO +JQT ring-6 N37 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JQT InChI InChI 1.03 InChI=1S/C36H33ClN2O7/c1-22-26(6-3-7-29(22)25-8-9-32-35(14-25)44-11-10-43-32)21-46-34-16-33(45-20-24-5-2-4-23(12-24)17-38)27(13-30(34)37)18-39-19-28(40)15-31(39)36(41)42/h2-9,12-14,16,28,31,40H,10-11,15,18-21H2,1H3,(H,41,42)/t28-,31+/m1/s1 -JQT InChIKey InChI 1.03 QBXVXKRWOVBUDB-MVSFAKPFSA-N -JQT SMILES_CANONICAL CACTVS 3.385 Cc1c(COc2cc(OCc3cccc(c3)C#N)c(CN4C[C@H](O)C[C@H]4C(O)=O)cc2Cl)cccc1c5ccc6OCCOc6c5 -JQT SMILES CACTVS 3.385 Cc1c(COc2cc(OCc3cccc(c3)C#N)c(CN4C[CH](O)C[CH]4C(O)=O)cc2Cl)cccc1c5ccc6OCCOc6c5 -JQT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1c(cccc1c2ccc3c(c2)OCCO3)COc4cc(c(cc4Cl)CN5C[C@@H](C[C@H]5C(=O)O)O)OCc6cccc(c6)C#N -JQT SMILES "OpenEye OEToolkits" 2.0.7 Cc1c(cccc1c2ccc3c(c2)OCCO3)COc4cc(c(cc4Cl)CN5CC(CC5C(=O)O)O)OCc6cccc(c6)C#N +JQT InChI InChI 1.03 "InChI=1S/C36H33ClN2O7/c1-22-26(6-3-7-29(22)25-8-9-32-35(14-25)44-11-10-43-32)21-46-34-16-33(45-20-24-5-2-4-23(12-24)17-38)27(13-30(34)37)18-39-19-28(40)15-31(39)36(41)42/h2-9,12-14,16,28,31,40H,10-11,15,18-21H2,1H3,(H,41,42)/t28-,31+/m1/s1" +JQT InChIKey InChI 1.03 QBXVXKRWOVBUDB-MVSFAKPFSA-N +JQT SMILES_CANONICAL CACTVS 3.385 "Cc1c(COc2cc(OCc3cccc(c3)C#N)c(CN4C[C@H](O)C[C@H]4C(O)=O)cc2Cl)cccc1c5ccc6OCCOc6c5" +JQT SMILES CACTVS 3.385 "Cc1c(COc2cc(OCc3cccc(c3)C#N)c(CN4C[CH](O)C[CH]4C(O)=O)cc2Cl)cccc1c5ccc6OCCOc6c5" +JQT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cccc1c2ccc3c(c2)OCCO3)COc4cc(c(cc4Cl)CN5C[C@@H](C[C@H]5C(=O)O)O)OCc6cccc(c6)C#N" +JQT SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(cccc1c2ccc3c(c2)OCCO3)COc4cc(c(cc4Cl)CN5CC(CC5C(=O)O)O)OCc6cccc(c6)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JQT acedrg 243 "dictionary generator" -JQT acedrg_database 11 "data source" -JQT rdkit 2017.03.2 "Chemoinformatics tool" -JQT refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JQT acedrg 326 "dictionary generator" +JQT acedrg_database 12 "data source" +JQT rdkit 2023.03.3 "Chemoinformatics tool" +JQT servalcat 0.4.120 'optimization tool' diff --git a/j/JT6.cif b/j/JT6.cif index 18d0ebec3..2d8759b7e 100644 --- a/j/JT6.cif +++ b/j/JT6.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,100 +7,142 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JT6 JT6 "3-[(4'-cyanobiphenyl-4-yl)oxy]-N-hydroxypropanamide" NON-POLYMER 35 21 . -# +JT6 JT6 "3-[(4'-cyanobiphenyl-4-yl)oxy]-N-hydroxypropanamide" NON-POLYMER 35 21 . + data_comp_JT6 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JT6 C17 C CR6 0 12.373 0.472 -0.738 -JT6 C16 C CR16 0 12.205 -0.560 0.178 -JT6 C15 C CR16 0 11.149 -0.521 1.072 -JT6 C14 C CR6 0 10.238 0.538 1.078 -JT6 C13 C CR16 0 7.249 -0.534 3.160 -JT6 C12 C CR16 0 8.308 -0.554 2.263 -JT6 C10 C CR16 0 8.796 1.727 2.763 -JT6 C9 C CR16 0 7.741 1.763 3.664 -JT6 C18 C CR16 0 11.480 1.536 -0.751 -JT6 C8 C CR6 0 6.958 0.631 3.870 -JT6 C19 C CR16 0 10.427 1.563 0.148 -JT6 C1 C C 0 5.196 -2.276 6.797 -JT6 C6 C CH2 0 5.131 -0.285 5.247 -JT6 C3 C CH2 0 5.938 -1.076 6.255 -JT6 N2 N NH1 0 4.338 -2.021 7.761 -JT6 O4 O O 0 5.401 -3.413 6.355 -JT6 O5 O OH1 0 3.612 -3.041 8.364 -JT6 O7 O O2 0 5.950 0.809 4.790 -JT6 C11 C CR6 0 9.106 0.571 2.041 -JT6 C20 C CSP 0 13.471 0.438 -1.671 -JT6 N21 N NSP 0 14.346 0.369 -2.412 -JT6 H32 H H 0 12.805 -1.284 0.194 -JT6 H31 H H 0 11.042 -1.230 1.694 -JT6 H30 H H 0 6.735 -1.310 3.285 -JT6 H29 H H 0 8.492 -1.352 1.791 -JT6 H28 H H 0 9.316 2.506 2.636 -JT6 H27 H H 0 7.554 2.555 4.136 -JT6 H33 H H 0 11.586 2.239 -1.368 -JT6 H34 H H 0 9.822 2.294 0.132 -JT6 H26 H H 0 4.318 0.066 5.672 -JT6 H25 H H 0 4.862 -0.856 4.496 -JT6 H23 H H 0 6.775 -1.388 5.830 -JT6 H24 H H 0 6.185 -0.481 7.006 -JT6 H22 H H 0 4.205 -1.200 8.038 -JT6 H35 H H 0 2.968 -3.266 7.829 +JT6 C17 C17 C CR6 0 5.776 0.259 0.878 +JT6 C16 C16 C CR16 0 5.255 -0.539 -0.125 +JT6 C15 C15 C CR16 0 3.897 -0.535 -0.376 +JT6 C14 C14 C CR6 0 2.999 0.246 0.368 +JT6 C13 C13 C CR16 0 -0.685 1.306 0.264 +JT6 C12 C12 C CR16 0 0.673 1.283 0.529 +JT6 C10 C10 C CR16 0 0.893 -0.735 -0.689 +JT6 C9 C9 C CR16 0 -0.464 -0.727 -0.960 +JT6 C18 C18 C CR16 0 4.926 1.055 1.626 +JT6 C8 C8 C CR6 0 -1.270 0.293 -0.488 +JT6 C19 C19 C CR16 0 3.570 1.053 1.363 +JT6 C1 C1 C C 0 -5.568 -0.524 -0.213 +JT6 C6 C6 C CH2 0 -3.613 1.071 -0.441 +JT6 C3 C3 C CH2 0 -4.931 0.598 -1.006 +JT6 N2 N2 N NH1 0 -5.222 -1.750 -0.551 +JT6 O4 O4 O O 0 -6.371 -0.272 0.693 +JT6 O5 O5 O OH1 0 -5.769 -2.851 0.099 +JT6 O7 O7 O O 0 -2.593 0.141 -0.860 +JT6 C11 C11 C CR6 0 1.516 0.256 0.082 +JT6 C20 C20 C CSP 0 7.191 0.261 1.143 +JT6 N21 N21 N NSP 0 8.315 0.263 1.353 +JT6 H32 H32 H H 0 5.825 -1.085 -0.642 +JT6 H31 H31 H H 0 3.572 -1.090 -1.069 +JT6 H30 H30 H H 0 -1.206 2.014 0.596 +JT6 H29 H29 H H 0 1.029 1.986 1.041 +JT6 H28 H28 H H 0 1.401 -1.455 -1.018 +JT6 H27 H27 H H 0 -0.842 -1.422 -1.470 +JT6 H33 H33 H H 0 5.269 1.602 2.313 +JT6 H34 H34 H H 0 3.015 1.599 1.899 +JT6 H26 H26 H H 0 -3.408 1.968 -0.775 +JT6 H25 H25 H H 0 -3.657 1.105 0.536 +JT6 H23 H23 H H 0 -4.793 0.303 -1.929 +JT6 H24 H24 H H 0 -5.550 1.355 -1.033 +JT6 H22 H22 H H 0 -4.634 -1.899 -1.190 +JT6 H35 H35 H H 0 -6.585 -2.965 -0.185 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JT6 C17 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +JT6 C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +JT6 C15 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +JT6 C14 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +JT6 C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +JT6 C12 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +JT6 C10 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +JT6 C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +JT6 C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +JT6 C8 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +JT6 C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +JT6 C1 C(CCHH)(NHO)(O) +JT6 C6 C(OC[6a])(CCHH)(H)2 +JT6 C3 C(CHHO)(CNO)(H)2 +JT6 N2 N(CCO)(OH)(H) +JT6 O4 O(CCN) +JT6 O5 O(NCH)(H) +JT6 O7 O(C[6a]C[6a]2)(CCHH) +JT6 C11 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +JT6 C20 C(C[6a]C[6a]2)(N) +JT6 N21 N(CC[6a]) +JT6 H32 H(C[6a]C[6a]2) +JT6 H31 H(C[6a]C[6a]2) +JT6 H30 H(C[6a]C[6a]2) +JT6 H29 H(C[6a]C[6a]2) +JT6 H28 H(C[6a]C[6a]2) +JT6 H27 H(C[6a]C[6a]2) +JT6 H33 H(C[6a]C[6a]2) +JT6 H34 H(C[6a]C[6a]2) +JT6 H26 H(CCHO) +JT6 H25 H(CCHO) +JT6 H23 H(CCCH) +JT6 H24 H(CCCH) +JT6 H22 H(NCO) +JT6 H35 H(ON) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JT6 C20 N21 TRIPLE n 1.149 0.0200 1.149 0.0200 -JT6 C17 C20 SINGLE n 1.441 0.0112 1.441 0.0112 -JT6 C17 C18 DOUBLE y 1.386 0.0109 1.386 0.0109 -JT6 C17 C16 SINGLE y 1.386 0.0109 1.386 0.0109 -JT6 C18 C19 SINGLE y 1.381 0.0100 1.381 0.0100 -JT6 C16 C15 DOUBLE y 1.381 0.0100 1.381 0.0100 -JT6 C14 C19 DOUBLE y 1.393 0.0100 1.393 0.0100 -JT6 C15 C14 SINGLE y 1.393 0.0100 1.393 0.0100 -JT6 C14 C11 SINGLE n 1.486 0.0100 1.486 0.0100 -JT6 C10 C11 DOUBLE y 1.395 0.0100 1.395 0.0100 -JT6 C12 C11 SINGLE y 1.395 0.0100 1.395 0.0100 -JT6 C10 C9 SINGLE y 1.384 0.0100 1.384 0.0100 -JT6 C13 C12 DOUBLE y 1.384 0.0100 1.384 0.0100 -JT6 C9 C8 DOUBLE y 1.386 0.0109 1.386 0.0109 -JT6 C13 C8 SINGLE y 1.386 0.0109 1.386 0.0109 -JT6 C8 O7 SINGLE n 1.369 0.0106 1.369 0.0106 -JT6 C6 O7 SINGLE n 1.436 0.0106 1.436 0.0106 -JT6 N2 O5 SINGLE n 1.389 0.0110 1.389 0.0110 -JT6 C6 C3 SINGLE n 1.511 0.0134 1.511 0.0134 -JT6 C1 O4 DOUBLE n 1.236 0.0100 1.236 0.0100 -JT6 C1 N2 SINGLE n 1.313 0.0100 1.313 0.0100 -JT6 C1 C3 SINGLE n 1.510 0.0100 1.510 0.0100 -JT6 C16 H32 SINGLE n 1.082 0.0130 0.941 0.0168 -JT6 C15 H31 SINGLE n 1.082 0.0130 0.949 0.0126 -JT6 C13 H30 SINGLE n 1.082 0.0130 0.941 0.0179 -JT6 C12 H29 SINGLE n 1.082 0.0130 0.945 0.0186 -JT6 C10 H28 SINGLE n 1.082 0.0130 0.945 0.0186 -JT6 C9 H27 SINGLE n 1.082 0.0130 0.941 0.0179 -JT6 C18 H33 SINGLE n 1.082 0.0130 0.941 0.0168 -JT6 C19 H34 SINGLE n 1.082 0.0130 0.949 0.0126 -JT6 C6 H26 SINGLE n 1.089 0.0100 0.982 0.0152 -JT6 C6 H25 SINGLE n 1.089 0.0100 0.982 0.0152 -JT6 C3 H23 SINGLE n 1.089 0.0100 0.990 0.0100 -JT6 C3 H24 SINGLE n 1.089 0.0100 0.990 0.0100 -JT6 N2 H22 SINGLE n 1.016 0.0100 0.875 0.0200 -JT6 O5 H35 SINGLE n 0.970 0.0120 0.867 0.0200 +JT6 C20 N21 TRIPLE n 1.143 0.0104 1.143 0.0104 +JT6 C17 C20 SINGLE n 1.440 0.0107 1.440 0.0107 +JT6 C17 C18 DOUBLE y 1.388 0.0115 1.388 0.0115 +JT6 C17 C16 SINGLE y 1.388 0.0115 1.388 0.0115 +JT6 C18 C19 SINGLE y 1.381 0.0100 1.381 0.0100 +JT6 C16 C15 DOUBLE y 1.381 0.0100 1.381 0.0100 +JT6 C14 C19 DOUBLE y 1.394 0.0100 1.394 0.0100 +JT6 C15 C14 SINGLE y 1.394 0.0100 1.394 0.0100 +JT6 C14 C11 SINGLE n 1.486 0.0108 1.486 0.0108 +JT6 C10 C11 DOUBLE y 1.394 0.0100 1.394 0.0100 +JT6 C12 C11 SINGLE y 1.394 0.0100 1.394 0.0100 +JT6 C10 C9 SINGLE y 1.384 0.0100 1.384 0.0100 +JT6 C13 C12 DOUBLE y 1.384 0.0100 1.384 0.0100 +JT6 C9 C8 DOUBLE y 1.385 0.0121 1.385 0.0121 +JT6 C13 C8 SINGLE y 1.385 0.0121 1.385 0.0121 +JT6 C8 O7 SINGLE n 1.372 0.0112 1.372 0.0112 +JT6 C6 O7 SINGLE n 1.436 0.0127 1.436 0.0127 +JT6 N2 O5 SINGLE n 1.389 0.0140 1.389 0.0140 +JT6 C6 C3 SINGLE n 1.508 0.0162 1.508 0.0162 +JT6 C1 O4 DOUBLE n 1.234 0.0183 1.234 0.0183 +JT6 C1 N2 SINGLE n 1.313 0.0100 1.313 0.0100 +JT6 C1 C3 SINGLE n 1.511 0.0100 1.511 0.0100 +JT6 C16 H32 SINGLE n 1.085 0.0150 0.943 0.0163 +JT6 C15 H31 SINGLE n 1.085 0.0150 0.948 0.0146 +JT6 C13 H30 SINGLE n 1.085 0.0150 0.941 0.0175 +JT6 C12 H29 SINGLE n 1.085 0.0150 0.945 0.0190 +JT6 C10 H28 SINGLE n 1.085 0.0150 0.945 0.0190 +JT6 C9 H27 SINGLE n 1.085 0.0150 0.941 0.0175 +JT6 C18 H33 SINGLE n 1.085 0.0150 0.943 0.0163 +JT6 C19 H34 SINGLE n 1.085 0.0150 0.948 0.0146 +JT6 C6 H26 SINGLE n 1.092 0.0100 0.979 0.0160 +JT6 C6 H25 SINGLE n 1.092 0.0100 0.979 0.0160 +JT6 C3 H23 SINGLE n 1.092 0.0100 0.978 0.0151 +JT6 C3 H24 SINGLE n 1.092 0.0100 0.978 0.0151 +JT6 N2 H22 SINGLE n 1.013 0.0120 0.878 0.0200 +JT6 O5 H35 SINGLE n 0.972 0.0180 0.871 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -109,63 +150,64 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JT6 C20 C17 C18 119.997 1.50 -JT6 C20 C17 C16 119.997 1.50 -JT6 C18 C17 C16 120.007 1.50 -JT6 C17 C16 C15 119.849 1.50 -JT6 C17 C16 H32 120.380 1.50 -JT6 C15 C16 H32 119.770 1.50 -JT6 C16 C15 C14 121.265 1.50 -JT6 C16 C15 H31 119.360 1.50 -JT6 C14 C15 H31 119.375 1.50 -JT6 C19 C14 C15 117.764 1.50 -JT6 C19 C14 C11 121.118 1.50 -JT6 C15 C14 C11 121.118 1.50 -JT6 C12 C13 C8 119.689 1.50 -JT6 C12 C13 H30 120.138 1.50 -JT6 C8 C13 H30 120.173 1.50 -JT6 C11 C12 C13 121.657 1.50 -JT6 C11 C12 H29 119.315 1.50 -JT6 C13 C12 H29 119.028 1.50 -JT6 C11 C10 C9 121.657 1.50 -JT6 C11 C10 H28 119.315 1.50 -JT6 C9 C10 H28 119.028 1.50 -JT6 C10 C9 C8 119.689 1.50 -JT6 C10 C9 H27 120.138 1.50 -JT6 C8 C9 H27 120.173 1.50 -JT6 C17 C18 C19 119.849 1.50 -JT6 C17 C18 H33 120.380 1.50 -JT6 C19 C18 H33 119.770 1.50 -JT6 C9 C8 C13 119.700 1.50 -JT6 C9 C8 O7 120.154 3.00 -JT6 C13 C8 O7 120.154 3.00 -JT6 C18 C19 C14 121.265 1.50 -JT6 C18 C19 H34 119.360 1.50 -JT6 C14 C19 H34 119.375 1.50 -JT6 O4 C1 N2 123.281 1.50 -JT6 O4 C1 C3 121.816 1.50 -JT6 N2 C1 C3 114.903 1.50 -JT6 O7 C6 C3 106.722 1.50 -JT6 O7 C6 H26 109.943 1.50 -JT6 O7 C6 H25 109.943 1.50 -JT6 C3 C6 H26 110.131 1.50 -JT6 C3 C6 H25 110.131 1.50 -JT6 H26 C6 H25 108.474 1.50 -JT6 C6 C3 C1 112.942 2.28 -JT6 C6 C3 H23 108.809 1.50 -JT6 C6 C3 H24 108.809 1.50 -JT6 C1 C3 H23 108.929 1.50 -JT6 C1 C3 H24 108.929 1.50 -JT6 H23 C3 H24 107.705 1.50 -JT6 O5 N2 C1 120.736 1.50 -JT6 O5 N2 H22 118.803 2.59 -JT6 C1 N2 H22 120.460 1.50 -JT6 N2 O5 H35 108.051 2.18 -JT6 C8 O7 C6 118.103 1.50 -JT6 C14 C11 C10 121.199 1.50 -JT6 C14 C11 C12 121.199 1.50 -JT6 C10 C11 C12 117.601 1.50 -JT6 N21 C20 C17 177.968 1.50 +JT6 C20 C17 C18 119.979 1.50 +JT6 C20 C17 C16 119.979 1.50 +JT6 C18 C17 C16 120.042 1.50 +JT6 C17 C16 C15 119.806 1.50 +JT6 C17 C16 H32 120.370 1.50 +JT6 C15 C16 H32 119.824 1.50 +JT6 C16 C15 C14 121.252 1.50 +JT6 C16 C15 H31 119.363 1.50 +JT6 C14 C15 H31 119.386 1.50 +JT6 C19 C14 C15 117.843 1.50 +JT6 C19 C14 C11 121.079 1.50 +JT6 C15 C14 C11 121.079 1.50 +JT6 C12 C13 C8 119.688 1.50 +JT6 C12 C13 H30 120.149 1.50 +JT6 C8 C13 H30 120.163 1.50 +JT6 C11 C12 C13 121.642 1.50 +JT6 C11 C12 H29 119.309 1.50 +JT6 C13 C12 H29 119.048 1.50 +JT6 C11 C10 C9 121.642 1.50 +JT6 C11 C10 H28 119.309 1.50 +JT6 C9 C10 H28 119.048 1.50 +JT6 C10 C9 C8 119.688 1.50 +JT6 C10 C9 H27 120.149 1.50 +JT6 C8 C9 H27 120.163 1.50 +JT6 C17 C18 C19 119.806 1.50 +JT6 C17 C18 H33 120.370 1.50 +JT6 C19 C18 H33 119.824 1.50 +JT6 C9 C8 C13 119.712 1.50 +JT6 C9 C8 O7 120.144 3.00 +JT6 C13 C8 O7 120.144 3.00 +JT6 C18 C19 C14 121.252 1.50 +JT6 C18 C19 H34 119.363 1.50 +JT6 C14 C19 H34 119.386 1.50 +JT6 O4 C1 N2 123.339 1.50 +JT6 O4 C1 C3 121.701 2.07 +JT6 N2 C1 C3 114.961 1.50 +JT6 O7 C6 C3 107.405 1.64 +JT6 O7 C6 H26 109.949 1.50 +JT6 O7 C6 H25 109.949 1.50 +JT6 C3 C6 H26 110.044 1.50 +JT6 C3 C6 H25 110.044 1.50 +JT6 H26 C6 H25 108.429 1.50 +JT6 C6 C3 C1 112.884 3.00 +JT6 C6 C3 H23 108.855 1.50 +JT6 C6 C3 H24 108.855 1.50 +JT6 C1 C3 H23 108.979 1.50 +JT6 C1 C3 H24 108.979 1.50 +JT6 H23 C3 H24 107.705 2.23 +JT6 O5 N2 C1 120.604 1.50 +JT6 O5 N2 H22 119.068 3.00 +JT6 C1 N2 H22 120.328 1.50 +JT6 N2 O5 H35 108.689 1.73 +JT6 C8 O7 C6 118.039 1.50 +JT6 C14 C11 C10 121.186 1.50 +JT6 C14 C11 C12 121.186 1.50 +JT6 C10 C11 C12 117.627 1.50 +JT6 N21 C20 C17 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -176,81 +218,101 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JT6 const_42 C15 C16 C17 C20 180.000 10.0 2 -JT6 other_tor_1 N21 C20 C17 C18 90.000 10.0 1 -JT6 const_23 C20 C17 C18 C19 180.000 10.0 2 -JT6 sp2_sp3_4 O4 C1 C3 C6 120.000 10.0 6 -JT6 sp2_sp2_9 O4 C1 N2 O5 0.000 5.0 2 -JT6 sp3_sp3_4 C1 C3 C6 O7 180.000 10.0 3 -JT6 sp3_sp3_1 C3 C6 O7 C8 180.000 10.0 3 -JT6 const_37 C14 C15 C16 C17 0.000 10.0 2 -JT6 const_33 C19 C14 C15 C16 0.000 10.0 2 -JT6 const_29 C15 C14 C19 C18 0.000 10.0 2 -JT6 sp2_sp2_1 C10 C11 C14 C19 180.000 5.0 2 -JT6 const_sp2_sp2_1 C11 C12 C13 C8 0.000 5.0 2 -JT6 const_46 C12 C13 C8 O7 180.000 10.0 2 -JT6 const_sp2_sp2_7 C14 C11 C12 C13 180.000 5.0 2 -JT6 const_10 C9 C10 C11 C14 180.000 10.0 2 -JT6 const_13 C11 C10 C9 C8 0.000 10.0 2 -JT6 const_19 O7 C8 C9 C10 180.000 10.0 2 -JT6 const_25 C17 C18 C19 C14 0.000 10.0 2 -JT6 sp2_sp2_5 C9 C8 O7 C6 180.000 5.0 2 +JT6 const_0 C15 C16 C17 C20 180.000 0.0 1 +JT6 const_1 C20 C17 C18 C19 180.000 0.0 1 +JT6 sp2_sp3_1 O4 C1 C3 C6 120.000 20.0 6 +JT6 sp2_sp2_1 O4 C1 N2 O5 0.000 5.0 2 +JT6 sp3_sp3_1 C1 C3 C6 O7 180.000 10.0 3 +JT6 sp2_sp3_2 C3 C6 O7 C8 180.000 20.0 3 +JT6 const_2 C14 C15 C16 C17 0.000 0.0 1 +JT6 const_3 C19 C14 C15 C16 0.000 0.0 1 +JT6 const_4 C15 C14 C19 C18 0.000 0.0 1 +JT6 sp2_sp2_2 C10 C11 C14 C19 180.000 5.0 2 +JT6 const_5 C11 C12 C13 C8 0.000 0.0 1 +JT6 const_6 C12 C13 C8 O7 180.000 0.0 1 +JT6 const_7 C14 C11 C12 C13 180.000 0.0 1 +JT6 const_8 C9 C10 C11 C14 180.000 0.0 1 +JT6 const_9 C11 C10 C9 C8 0.000 0.0 1 +JT6 const_10 O7 C8 C9 C10 180.000 0.0 1 +JT6 const_11 C17 C18 C19 C14 0.000 0.0 1 +JT6 sp2_sp2_3 C9 C8 O7 C6 180.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JT6 plan-1 C11 0.020 -JT6 plan-1 C14 0.020 -JT6 plan-1 C15 0.020 -JT6 plan-1 C16 0.020 -JT6 plan-1 C17 0.020 -JT6 plan-1 C18 0.020 -JT6 plan-1 C19 0.020 -JT6 plan-1 C20 0.020 -JT6 plan-1 H31 0.020 -JT6 plan-1 H32 0.020 -JT6 plan-1 H33 0.020 -JT6 plan-1 H34 0.020 -JT6 plan-2 C10 0.020 -JT6 plan-2 C11 0.020 -JT6 plan-2 C12 0.020 -JT6 plan-2 C13 0.020 -JT6 plan-2 C14 0.020 -JT6 plan-2 C8 0.020 -JT6 plan-2 C9 0.020 -JT6 plan-2 H27 0.020 -JT6 plan-2 H28 0.020 -JT6 plan-2 H29 0.020 -JT6 plan-2 H30 0.020 -JT6 plan-2 O7 0.020 -JT6 plan-3 C1 0.020 -JT6 plan-3 C3 0.020 -JT6 plan-3 N2 0.020 -JT6 plan-3 O4 0.020 -JT6 plan-4 C1 0.020 -JT6 plan-4 H22 0.020 -JT6 plan-4 N2 0.020 -JT6 plan-4 O5 0.020 +JT6 plan-1 C11 0.020 +JT6 plan-1 C14 0.020 +JT6 plan-1 C15 0.020 +JT6 plan-1 C16 0.020 +JT6 plan-1 C17 0.020 +JT6 plan-1 C18 0.020 +JT6 plan-1 C19 0.020 +JT6 plan-1 C20 0.020 +JT6 plan-1 H31 0.020 +JT6 plan-1 H32 0.020 +JT6 plan-1 H33 0.020 +JT6 plan-1 H34 0.020 +JT6 plan-2 C10 0.020 +JT6 plan-2 C11 0.020 +JT6 plan-2 C12 0.020 +JT6 plan-2 C13 0.020 +JT6 plan-2 C14 0.020 +JT6 plan-2 C8 0.020 +JT6 plan-2 C9 0.020 +JT6 plan-2 H27 0.020 +JT6 plan-2 H28 0.020 +JT6 plan-2 H29 0.020 +JT6 plan-2 H30 0.020 +JT6 plan-2 O7 0.020 +JT6 plan-3 C1 0.020 +JT6 plan-3 C3 0.020 +JT6 plan-3 N2 0.020 +JT6 plan-3 O4 0.020 +JT6 plan-4 C1 0.020 +JT6 plan-4 H22 0.020 +JT6 plan-4 N2 0.020 +JT6 plan-4 O5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JT6 ring-1 C17 YES +JT6 ring-1 C16 YES +JT6 ring-1 C15 YES +JT6 ring-1 C14 YES +JT6 ring-1 C18 YES +JT6 ring-1 C19 YES +JT6 ring-2 C13 YES +JT6 ring-2 C12 YES +JT6 ring-2 C10 YES +JT6 ring-2 C9 YES +JT6 ring-2 C8 YES +JT6 ring-2 C11 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JT6 SMILES ACDLabs 10.04 N#Cc2ccc(c1ccc(OCCC(=O)NO)cc1)cc2 -JT6 SMILES_CANONICAL CACTVS 3.341 ONC(=O)CCOc1ccc(cc1)c2ccc(cc2)C#N -JT6 SMILES CACTVS 3.341 ONC(=O)CCOc1ccc(cc1)c2ccc(cc2)C#N -JT6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C#N)c2ccc(cc2)OCCC(=O)NO -JT6 SMILES "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C#N)c2ccc(cc2)OCCC(=O)NO -JT6 InChI InChI 1.03 InChI=1S/C16H14N2O3/c17-11-12-1-3-13(4-2-12)14-5-7-15(8-6-14)21-10-9-16(19)18-20/h1-8,20H,9-10H2,(H,18,19) -JT6 InChIKey InChI 1.03 XZWFHJUEAVOHHG-UHFFFAOYSA-N +JT6 SMILES ACDLabs 10.04 "N#Cc2ccc(c1ccc(OCCC(=O)NO)cc1)cc2" +JT6 SMILES_CANONICAL CACTVS 3.341 "ONC(=O)CCOc1ccc(cc1)c2ccc(cc2)C#N" +JT6 SMILES CACTVS 3.341 "ONC(=O)CCOc1ccc(cc1)c2ccc(cc2)C#N" +JT6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C#N)c2ccc(cc2)OCCC(=O)NO" +JT6 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C#N)c2ccc(cc2)OCCC(=O)NO" +JT6 InChI InChI 1.03 "InChI=1S/C16H14N2O3/c17-11-12-1-3-13(4-2-12)14-5-7-15(8-6-14)21-10-9-16(19)18-20/h1-8,20H,9-10H2,(H,18,19)" +JT6 InChIKey InChI 1.03 XZWFHJUEAVOHHG-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JT6 acedrg 243 "dictionary generator" -JT6 acedrg_database 11 "data source" -JT6 rdkit 2017.03.2 "Chemoinformatics tool" -JT6 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JT6 acedrg 326 "dictionary generator" +JT6 acedrg_database 12 "data source" +JT6 rdkit 2023.03.3 "Chemoinformatics tool" +JT6 servalcat 0.4.120 'optimization tool' diff --git a/j/JU2.cif b/j/JU2.cif index 831d11ede..7fc40db48 100644 --- a/j/JU2.cif +++ b/j/JU2.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,66 +7,91 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JU2 JU2 2-amino-6-bromo-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile NON-POLYMER 18 14 . -# +JU2 JU2 "2-amino-6-bromo-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" NON-POLYMER 18 14 . + data_comp_JU2 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JU2 BR15 BR BR 0 0.050 16.817 28.522 -JU2 C8 C CR5 0 1.097 16.705 30.053 -JU2 C7 C CR5 0 1.190 17.621 31.083 -JU2 C10 C CSP 0 0.481 18.852 31.166 -JU2 N11 N NSP 0 -0.082 19.853 31.199 -JU2 N9 N NR5 0 1.925 15.649 30.325 -JU2 C5 C CR56 0 2.558 15.858 31.517 -JU2 C4 C CR56 0 2.123 17.101 32.040 -JU2 C3 C CR6 0 2.650 17.541 33.290 -JU2 O12 O O 0 2.364 18.602 33.870 -JU2 N6 N NRD6 0 3.453 15.029 32.116 -JU2 C1 C CR6 0 3.936 15.460 33.288 -JU2 N13 N NH2 0 4.827 14.708 33.953 -JU2 N2 N NR6 0 3.566 16.656 33.867 -JU2 HN9 H H 0 2.029 14.945 29.806 -JU2 HN13 H H 0 5.084 14.937 34.760 -JU2 HN1A H H 0 5.152 13.982 33.580 -JU2 HN2 H H 0 3.925 16.889 34.654 +JU2 BR15 BR15 BR BR 0 1.530 1.973 3.718 +JU2 C8 C8 C CR5 0 0.889 1.173 2.156 +JU2 C7 C7 C CR5 0 0.313 1.804 1.059 +JU2 C10 C10 C CSP 0 0.091 3.200 0.899 +JU2 N11 N11 N NSP 0 -0.087 4.321 0.771 +JU2 N9 N9 N NH1 0 0.926 -0.177 1.928 +JU2 C5 C5 C CR56 0 0.385 -0.444 0.702 +JU2 C4 C4 C CR56 0 -0.018 0.779 0.114 +JU2 C3 C3 C CR6 0 -0.613 0.751 -1.175 +JU2 O12 O12 O O 0 -1.018 1.730 -1.822 +JU2 N6 N6 N N20 0 0.251 -1.661 0.136 +JU2 C1 C1 C CR6 0 -0.310 -1.660 -1.072 +JU2 N13 N13 N NH2 0 -0.490 -2.823 -1.725 +JU2 N2 N2 N NH1 0 -0.724 -0.515 -1.702 +JU2 HN9 HN9 H H 0 1.250 -0.771 2.489 +JU2 HN13 HN13 H H 0 -0.236 -3.574 -1.349 +JU2 HN1A HN1A H H 0 -0.858 -2.843 -2.522 +JU2 HN2 HN2 H H 0 -1.083 -0.572 -2.489 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JU2 BR15 Br(C[5a]C[5a]N[5a]) +JU2 C8 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(Br){1|C<3>,1|N<2>} +JU2 C7 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Br)(CN){1|H<1>,1|N<2>,1|N<3>,1|O<1>} +JU2 C10 C(C[5a]C[5a,6a]C[5a])(N) +JU2 N11 N(CC[5a]) +JU2 N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]Br)(H){1|C<2>,2|C<3>} +JU2 C5 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|Br<1>,1|C<2>,1|O<1>,2|N<3>} +JU2 C4 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]O){1|Br<1>,1|C<3>,2|H<1>} +JU2 C3 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a]H)(O){1|C<2>,1|C<3>,1|N<2>,2|N<3>} +JU2 O12 O(C[6a]C[5a,6a]N[6a]) +JU2 N6 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){2|H<1>,3|C<3>} +JU2 C1 C[6a](N[6a]C[5a,6a])(N[6a]C[6a]H)(NHH){1|C<3>,1|N<3>,1|O<1>} +JU2 N13 N(C[6a]N[6a]2)(H)2 +JU2 N2 N[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]N)(H){2|C<3>} +JU2 HN9 H(N[5a]C[5a,6a]C[5a]) +JU2 HN13 H(NC[6a]H) +JU2 HN1A H(NC[6a]H) +JU2 HN2 H(N[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JU2 BR15 C8 SINGLE n 1.858 0.0100 1.858 0.0100 -JU2 C8 C7 DOUBLE y 1.379 0.0200 1.379 0.0200 -JU2 C8 N9 SINGLE y 1.364 0.0123 1.364 0.0123 -JU2 C7 C10 SINGLE n 1.423 0.0100 1.423 0.0100 -JU2 C7 C4 SINGLE y 1.438 0.0100 1.438 0.0100 -JU2 C10 N11 TRIPLE n 1.149 0.0200 1.149 0.0200 -JU2 N9 C5 SINGLE y 1.364 0.0100 1.364 0.0100 -JU2 C5 C4 DOUBLE y 1.417 0.0153 1.417 0.0153 -JU2 C5 N6 SINGLE y 1.355 0.0100 1.355 0.0100 -JU2 C4 C3 SINGLE y 1.422 0.0154 1.422 0.0154 -JU2 C3 O12 DOUBLE n 1.242 0.0112 1.242 0.0112 -JU2 C3 N2 SINGLE y 1.395 0.0119 1.395 0.0119 -JU2 N6 C1 DOUBLE y 1.332 0.0108 1.332 0.0108 -JU2 C1 N13 SINGLE n 1.340 0.0101 1.340 0.0101 -JU2 C1 N2 SINGLE y 1.374 0.0100 1.374 0.0100 -JU2 N9 HN9 SINGLE n 1.016 0.0100 0.881 0.0200 -JU2 N13 HN13 SINGLE n 1.016 0.0100 0.877 0.0200 -JU2 N13 HN1A SINGLE n 1.016 0.0100 0.877 0.0200 -JU2 N2 HN2 SINGLE n 1.016 0.0100 0.895 0.0200 +JU2 BR15 C8 SINGLE n 1.869 0.0150 1.869 0.0150 +JU2 C8 C7 DOUBLE y 1.391 0.0163 1.391 0.0163 +JU2 C8 N9 SINGLE y 1.365 0.0123 1.365 0.0123 +JU2 C7 C10 SINGLE n 1.422 0.0100 1.422 0.0100 +JU2 C7 C4 SINGLE y 1.436 0.0100 1.436 0.0100 +JU2 C10 N11 TRIPLE n 1.143 0.0100 1.143 0.0100 +JU2 N9 C5 SINGLE y 1.365 0.0100 1.365 0.0100 +JU2 C5 C4 DOUBLE y 1.419 0.0163 1.419 0.0163 +JU2 C5 N6 SINGLE y 1.347 0.0100 1.347 0.0100 +JU2 C4 C3 SINGLE y 1.422 0.0100 1.422 0.0100 +JU2 C3 O12 DOUBLE n 1.241 0.0103 1.241 0.0103 +JU2 C3 N2 SINGLE y 1.382 0.0200 1.382 0.0200 +JU2 N6 C1 DOUBLE y 1.330 0.0116 1.330 0.0116 +JU2 C1 N13 SINGLE n 1.341 0.0143 1.341 0.0143 +JU2 C1 N2 SINGLE y 1.368 0.0126 1.368 0.0126 +JU2 N9 HN9 SINGLE n 1.013 0.0120 0.879 0.0200 +JU2 N13 HN13 SINGLE n 1.013 0.0120 0.877 0.0200 +JU2 N13 HN1A SINGLE n 1.013 0.0120 0.877 0.0200 +JU2 N2 HN2 SINGLE n 1.013 0.0120 0.867 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -75,35 +99,36 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JU2 BR15 C8 C7 128.256 1.82 -JU2 BR15 C8 N9 123.791 1.50 -JU2 C7 C8 N9 107.953 1.50 -JU2 C8 C7 C10 125.245 2.24 -JU2 C8 C7 C4 108.118 1.50 -JU2 C10 C7 C4 126.637 1.50 -JU2 C7 C10 N11 178.257 1.50 -JU2 C8 N9 C5 108.471 1.50 -JU2 C8 N9 HN9 125.292 1.84 -JU2 C5 N9 HN9 126.237 2.07 -JU2 N9 C5 C4 108.601 1.50 -JU2 N9 C5 N6 126.421 1.65 -JU2 C4 C5 N6 124.978 1.50 -JU2 C7 C4 C5 106.857 1.50 -JU2 C7 C4 C3 134.027 2.09 -JU2 C5 C4 C3 119.116 1.50 -JU2 C4 C3 O12 125.921 1.50 -JU2 C4 C3 N2 114.445 1.50 -JU2 O12 C3 N2 119.634 1.50 -JU2 C5 N6 C1 114.066 1.50 -JU2 N6 C1 N13 119.871 1.50 -JU2 N6 C1 N2 123.503 1.50 -JU2 N13 C1 N2 116.626 1.50 -JU2 C1 N13 HN13 119.868 1.50 -JU2 C1 N13 HN1A 119.868 1.50 -JU2 HN13 N13 HN1A 120.263 1.96 -JU2 C3 N2 C1 123.892 1.50 -JU2 C3 N2 HN2 117.769 1.86 -JU2 C1 N2 HN2 118.339 2.71 +JU2 BR15 C8 C7 128.278 3.00 +JU2 BR15 C8 N9 123.669 1.50 +JU2 C7 C8 N9 108.053 3.00 +JU2 C8 C7 C10 126.166 3.00 +JU2 C8 C7 C4 107.816 1.50 +JU2 C10 C7 C4 126.018 2.00 +JU2 C7 C10 N11 180.000 3.00 +JU2 C8 N9 C5 108.346 1.50 +JU2 C8 N9 HN9 125.321 3.00 +JU2 C5 N9 HN9 126.333 3.00 +JU2 N9 C5 C4 108.514 1.50 +JU2 N9 C5 N6 126.719 2.85 +JU2 C4 C5 N6 124.767 1.50 +JU2 C7 C4 C5 107.271 1.51 +JU2 C7 C4 C3 133.974 3.00 +JU2 C5 C4 C3 118.755 1.50 +JU2 C4 C3 O12 126.005 2.09 +JU2 C4 C3 N2 114.215 1.50 +JU2 O12 C3 N2 119.779 1.50 +JU2 C5 N6 C1 113.870 1.50 +JU2 N6 C1 N13 119.994 1.50 +JU2 N6 C1 N2 123.160 1.50 +JU2 N13 C1 N2 116.846 1.50 +JU2 C1 N13 HN13 119.712 3.00 +JU2 C1 N13 HN1A 119.712 3.00 +JU2 HN13 N13 HN1A 120.576 3.00 +JU2 C3 N2 C1 125.232 1.50 +JU2 C3 N2 HN2 116.696 3.00 +JU2 C1 N2 HN2 118.072 2.97 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -114,61 +139,86 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JU2 const_18 N13 C1 N6 C5 180.000 10.0 2 -JU2 sp2_sp2_3 N6 C1 N13 HN13 0.000 5.0 2 -JU2 const_15 N13 C1 N2 C3 180.000 10.0 2 -JU2 const_22 C10 C7 C8 BR15 0.000 10.0 2 -JU2 const_33 BR15 C8 N9 C5 180.000 10.0 2 -JU2 other_tor_1 N11 C10 C7 C8 90.000 10.0 1 -JU2 const_24 C5 C4 C7 C10 180.000 10.0 2 -JU2 const_27 C4 C5 N9 C8 0.000 10.0 2 -JU2 const_36 N9 C5 N6 C1 180.000 10.0 2 -JU2 const_sp2_sp2_1 C7 C4 C5 N9 0.000 5.0 2 -JU2 const_sp2_sp2_8 O12 C3 C4 C7 0.000 5.0 2 -JU2 const_11 O12 C3 N2 C1 180.000 10.0 2 +JU2 const_0 N13 C1 N6 C5 180.000 0.0 1 +JU2 sp2_sp2_1 N6 C1 N13 HN13 0.000 5.0 2 +JU2 const_1 N13 C1 N2 C3 180.000 0.0 1 +JU2 const_2 C10 C7 C8 BR15 0.000 0.0 1 +JU2 const_3 BR15 C8 N9 C5 180.000 0.0 1 +JU2 const_4 C5 C4 C7 C10 180.000 0.0 1 +JU2 const_5 C4 C5 N9 C8 0.000 0.0 1 +JU2 const_6 N9 C5 N6 C1 180.000 0.0 1 +JU2 const_7 C7 C4 C5 N9 0.000 0.0 1 +JU2 const_8 O12 C3 C4 C7 0.000 0.0 1 +JU2 const_9 O12 C3 N2 C1 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JU2 plan-1 BR15 0.020 -JU2 plan-1 C1 0.020 -JU2 plan-1 C10 0.020 -JU2 plan-1 C3 0.020 -JU2 plan-1 C4 0.020 -JU2 plan-1 C5 0.020 -JU2 plan-1 C7 0.020 -JU2 plan-1 C8 0.020 -JU2 plan-1 HN2 0.020 -JU2 plan-1 HN9 0.020 -JU2 plan-1 N13 0.020 -JU2 plan-1 N2 0.020 -JU2 plan-1 N6 0.020 -JU2 plan-1 N9 0.020 -JU2 plan-1 O12 0.020 -JU2 plan-2 C1 0.020 -JU2 plan-2 HN13 0.020 -JU2 plan-2 HN1A 0.020 -JU2 plan-2 N13 0.020 +JU2 plan-1 C1 0.020 +JU2 plan-1 C3 0.020 +JU2 plan-1 C4 0.020 +JU2 plan-1 C5 0.020 +JU2 plan-1 C7 0.020 +JU2 plan-1 HN2 0.020 +JU2 plan-1 N13 0.020 +JU2 plan-1 N2 0.020 +JU2 plan-1 N6 0.020 +JU2 plan-1 N9 0.020 +JU2 plan-1 O12 0.020 +JU2 plan-2 BR15 0.020 +JU2 plan-2 C10 0.020 +JU2 plan-2 C3 0.020 +JU2 plan-2 C4 0.020 +JU2 plan-2 C5 0.020 +JU2 plan-2 C7 0.020 +JU2 plan-2 C8 0.020 +JU2 plan-2 HN9 0.020 +JU2 plan-2 N6 0.020 +JU2 plan-2 N9 0.020 +JU2 plan-3 C1 0.020 +JU2 plan-3 HN13 0.020 +JU2 plan-3 HN1A 0.020 +JU2 plan-3 N13 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JU2 ring-1 C5 YES +JU2 ring-1 C4 YES +JU2 ring-1 C3 YES +JU2 ring-1 N6 YES +JU2 ring-1 C1 YES +JU2 ring-1 N2 YES +JU2 ring-2 C8 YES +JU2 ring-2 C7 YES +JU2 ring-2 N9 YES +JU2 ring-2 C5 YES +JU2 ring-2 C4 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JU2 SMILES ACDLabs 10.04 N#Cc1c(Br)nc2N=C(NC(=O)c12)N -JU2 SMILES_CANONICAL CACTVS 3.341 NC1=Nc2[nH]c(Br)c(C#N)c2C(=O)N1 -JU2 SMILES CACTVS 3.341 NC1=Nc2[nH]c(Br)c(C#N)c2C(=O)N1 -JU2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(#N)c1c2c([nH]c1Br)N=C(NC2=O)N -JU2 SMILES "OpenEye OEToolkits" 1.5.0 C(#N)c1c2c([nH]c1Br)N=C(NC2=O)N -JU2 InChI InChI 1.03 InChI=1S/C7H4BrN5O/c8-4-2(1-9)3-5(11-4)12-7(10)13-6(3)14/h(H4,10,11,12,13,14) -JU2 InChIKey InChI 1.03 ZIMIZZXLWCGECW-UHFFFAOYSA-N +JU2 SMILES ACDLabs 10.04 "N#Cc1c(Br)nc2N=C(NC(=O)c12)N" +JU2 SMILES_CANONICAL CACTVS 3.341 "NC1=Nc2[nH]c(Br)c(C#N)c2C(=O)N1" +JU2 SMILES CACTVS 3.341 "NC1=Nc2[nH]c(Br)c(C#N)c2C(=O)N1" +JU2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(#N)c1c2c([nH]c1Br)N=C(NC2=O)N" +JU2 SMILES "OpenEye OEToolkits" 1.5.0 "C(#N)c1c2c([nH]c1Br)N=C(NC2=O)N" +JU2 InChI InChI 1.03 "InChI=1S/C7H4BrN5O/c8-4-2(1-9)3-5(11-4)12-7(10)13-6(3)14/h(H4,10,11,12,13,14)" +JU2 InChIKey InChI 1.03 ZIMIZZXLWCGECW-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JU2 acedrg 243 "dictionary generator" -JU2 acedrg_database 11 "data source" -JU2 rdkit 2017.03.2 "Chemoinformatics tool" -JU2 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JU2 acedrg 326 "dictionary generator" +JU2 acedrg_database 12 "data source" +JU2 rdkit 2023.03.3 "Chemoinformatics tool" +JU2 servalcat 0.4.120 'optimization tool' diff --git a/j/JUO.cif b/j/JUO.cif index a399eefab..a1749ff41 100644 --- a/j/JUO.cif +++ b/j/JUO.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,91 +7,128 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JUO JUO 2-amino-4-thiomorpholino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile NON-POLYMER 30 18 . -# +JUO JUO "2-amino-4-thiomorpholino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" NON-POLYMER 30 18 . + data_comp_JUO -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JUO N1 N NRD6 0 -21.065 -10.516 22.541 -JUO C2 C CR6 0 -21.143 -9.299 21.922 -JUO N3 N NRD6 0 -22.254 -8.539 21.804 -JUO C4 C CR56 0 -23.356 -9.071 22.362 -JUO C5 C CR56 0 -23.392 -10.318 23.026 -JUO C6 C CR6 0 -22.172 -11.041 23.096 -JUO NAA N NSP 0 -25.716 -12.471 24.782 -JUO NAB N NH2 0 -20.006 -8.816 21.381 -JUO CAC C CSP 0 -25.287 -11.595 24.174 -JUO CAD C CR15 0 -25.458 -9.374 23.052 -JUO CAE C CH2 0 -20.498 -14.066 23.317 -JUO CAF C CH2 0 -20.849 -12.881 25.720 -JUO CAG C CH2 0 -21.861 -13.512 22.987 -JUO CAH C CH2 0 -22.179 -12.437 25.163 -JUO NAK N NR5 0 -24.607 -8.526 22.393 -JUO SAL S S2 0 -20.317 -14.470 25.062 -JUO CAN C CR5 0 -24.749 -10.489 23.458 -JUO NAR N NR6 0 -22.080 -12.259 23.712 -JUO HNAB H H 0 -19.785 -7.976 21.505 -JUO HNAA H H 0 -19.489 -9.342 20.906 -JUO HAD H H 0 -26.372 -9.203 23.194 -JUO HAE H H 0 -20.338 -14.882 22.779 -JUO HAEA H H 0 -19.807 -13.403 23.066 -JUO HAF H H 0 -20.914 -12.945 26.706 -JUO HAFA H H 0 -20.164 -12.198 25.509 -JUO HAG H H 0 -21.924 -13.355 22.020 -JUO HAGA H H 0 -22.548 -14.165 23.238 -JUO HAH H H 0 -22.445 -11.593 25.588 -JUO HAHA H H 0 -22.860 -13.113 25.368 -JUO HNAK H H 0 -24.836 -7.749 22.043 +JUO N1 N1 N N20 0 -21.211 -10.629 22.355 +JUO C2 C2 C CR6 0 -21.172 -9.328 21.959 +JUO N3 N3 N N20 0 -22.141 -8.418 22.155 +JUO C4 C4 C CR56 0 -23.209 -8.895 22.819 +JUO C5 C5 C CR56 0 -23.343 -10.226 23.299 +JUO C6 C6 C CR6 0 -22.246 -11.106 23.070 +JUO NAA NAA N NSP 0 -25.904 -12.140 25.107 +JUO NAB NAB N NH2 0 -20.067 -8.922 21.292 +JUO CAC CAC C CSP 0 -25.340 -11.296 24.582 +JUO CAD CAD C CR15 0 -25.199 -8.989 23.794 +JUO CAE CAE C CH2 0 -20.306 -13.995 22.950 +JUO CAF CAF C CH2 0 -21.161 -13.401 25.475 +JUO CAG CAG C CH2 0 -21.676 -13.503 22.510 +JUO CAH CAH C CH2 0 -22.444 -12.939 24.800 +JUO NAK NAK N NH1 0 -24.326 -8.179 23.132 +JUO SAL SAL S S2 0 -20.339 -14.743 24.592 +JUO CAN CAN C CR5 0 -24.638 -10.247 23.930 +JUO NAR NAR N NH0 0 -22.196 -12.465 23.424 +JUO HNAB HNAB H H 0 -19.997 -8.091 21.016 +JUO HNAA HNAA H H 0 -19.415 -9.488 21.131 +JUO HAD HAD H H 0 -26.042 -8.733 24.114 +JUO HAE HAE H H 0 -19.683 -13.245 22.954 +JUO HAEA HAEA H H 0 -19.981 -14.651 22.307 +JUO HAF HAF H H 0 -21.367 -13.697 26.381 +JUO HAFA HAFA H H 0 -20.549 -12.645 25.543 +JUO HAG HAG H H 0 -22.303 -14.269 22.483 +JUO HAGA HAGA H H 0 -21.612 -13.141 21.591 +JUO HAH HAH H H 0 -22.839 -12.209 25.338 +JUO HAHA HAHA H H 0 -23.095 -13.686 24.787 +JUO HNAK HNAK H H 0 -24.465 -7.332 22.923 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JUO N1 N[6a](C[6a]C[5a,6a]N[6])(C[6a]N[6a]N){2|C<3>,2|C<4>} +JUO C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(NHH){1|C<3>,2|N<3>} +JUO N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){1|H<1>,3|C<3>} +JUO C4 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<2>,1|H<1>,1|N<2>,2|N<3>} +JUO C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N[6])(C[5a]C[5a]C){1|C<3>,2|C<4>,2|H<1>} +JUO C6 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(N[6]C[6]2){1|C<2>,1|C<3>,1|N<2>,2|C<4>,2|N<3>,4|H<1>} +JUO NAA N(CC[5a]) +JUO NAB N(C[6a]N[6a]2)(H)2 +JUO CAC C(C[5a]C[5a,6a]C[5a])(N) +JUO CAD C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>} +JUO CAE C[6](C[6]N[6]HH)(S[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +JUO CAF C[6](C[6]N[6]HH)(S[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +JUO CAG C[6](N[6]C[6a]C[6])(C[6]S[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,2|H<1>} +JUO CAH C[6](N[6]C[6a]C[6])(C[6]S[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,2|H<1>} +JUO NAK N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|C<2>,2|C<3>} +JUO SAL S[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +JUO CAN C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN){1|H<1>,1|N<3>,2|N<2>} +JUO NAR N[6](C[6a]C[5a,6a]N[6a])(C[6]C[6]HH)2{1|S<2>,3|C<3>,4|H<1>} +JUO HNAB H(NC[6a]H) +JUO HNAA H(NC[6a]H) +JUO HAD H(C[5a]C[5a]N[5a]) +JUO HAE H(C[6]C[6]S[6]H) +JUO HAEA H(C[6]C[6]S[6]H) +JUO HAF H(C[6]C[6]S[6]H) +JUO HAFA H(C[6]C[6]S[6]H) +JUO HAG H(C[6]C[6]N[6]H) +JUO HAGA H(C[6]C[6]N[6]H) +JUO HAH H(C[6]C[6]N[6]H) +JUO HAHA H(C[6]C[6]N[6]H) +JUO HNAK H(N[5a]C[5a,6a]C[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JUO N1 C2 DOUBLE y 1.362 0.0100 1.362 0.0100 -JUO N1 C6 SINGLE y 1.339 0.0118 1.339 0.0118 -JUO C2 N3 SINGLE y 1.346 0.0100 1.346 0.0100 -JUO C2 NAB SINGLE n 1.349 0.0100 1.349 0.0100 -JUO N3 C4 DOUBLE y 1.341 0.0100 1.341 0.0100 -JUO C4 C5 SINGLE y 1.417 0.0153 1.417 0.0153 -JUO C4 NAK SINGLE y 1.363 0.0100 1.363 0.0100 -JUO C5 C6 DOUBLE y 1.413 0.0168 1.413 0.0168 -JUO C5 CAN SINGLE y 1.438 0.0100 1.438 0.0100 -JUO C6 NAR SINGLE n 1.364 0.0191 1.364 0.0191 -JUO NAA CAC TRIPLE n 1.149 0.0200 1.149 0.0200 -JUO CAC CAN SINGLE n 1.423 0.0100 1.423 0.0100 -JUO CAD NAK SINGLE y 1.364 0.0124 1.364 0.0124 -JUO CAD CAN DOUBLE y 1.379 0.0200 1.379 0.0200 -JUO CAE CAG SINGLE n 1.507 0.0100 1.507 0.0100 -JUO CAE SAL SINGLE n 1.799 0.0101 1.799 0.0101 -JUO CAF CAH SINGLE n 1.507 0.0100 1.507 0.0100 -JUO CAF SAL SINGLE n 1.799 0.0101 1.799 0.0101 -JUO CAG NAR SINGLE n 1.463 0.0105 1.463 0.0105 -JUO CAH NAR SINGLE n 1.463 0.0105 1.463 0.0105 -JUO NAB HNAB SINGLE n 1.016 0.0100 0.877 0.0200 -JUO NAB HNAA SINGLE n 1.016 0.0100 0.877 0.0200 -JUO CAD HAD SINGLE n 1.082 0.0130 0.941 0.0142 -JUO CAE HAE SINGLE n 1.089 0.0100 0.990 0.0200 -JUO CAE HAEA SINGLE n 1.089 0.0100 0.990 0.0200 -JUO CAF HAF SINGLE n 1.089 0.0100 0.990 0.0200 -JUO CAF HAFA SINGLE n 1.089 0.0100 0.990 0.0200 -JUO CAG HAG SINGLE n 1.089 0.0100 0.981 0.0161 -JUO CAG HAGA SINGLE n 1.089 0.0100 0.981 0.0161 -JUO CAH HAH SINGLE n 1.089 0.0100 0.981 0.0161 -JUO CAH HAHA SINGLE n 1.089 0.0100 0.981 0.0161 -JUO NAK HNAK SINGLE n 1.016 0.0100 0.883 0.0200 +JUO N1 C2 DOUBLE y 1.360 0.0100 1.360 0.0100 +JUO N1 C6 SINGLE y 1.339 0.0117 1.339 0.0117 +JUO C2 N3 SINGLE y 1.345 0.0100 1.345 0.0100 +JUO C2 NAB SINGLE n 1.351 0.0100 1.351 0.0100 +JUO N3 C4 DOUBLE y 1.347 0.0100 1.347 0.0100 +JUO C4 C5 SINGLE y 1.419 0.0163 1.419 0.0163 +JUO C4 NAK SINGLE y 1.363 0.0100 1.363 0.0100 +JUO C5 C6 DOUBLE y 1.417 0.0100 1.417 0.0100 +JUO C5 CAN SINGLE y 1.436 0.0100 1.436 0.0100 +JUO C6 NAR SINGLE n 1.368 0.0200 1.368 0.0200 +JUO NAA CAC TRIPLE n 1.143 0.0100 1.143 0.0100 +JUO CAC CAN SINGLE n 1.421 0.0100 1.421 0.0100 +JUO CAD NAK SINGLE y 1.365 0.0124 1.365 0.0124 +JUO CAD CAN DOUBLE y 1.385 0.0142 1.385 0.0142 +JUO CAE CAG SINGLE n 1.518 0.0100 1.518 0.0100 +JUO CAE SAL SINGLE n 1.802 0.0100 1.802 0.0100 +JUO CAF CAH SINGLE n 1.518 0.0100 1.518 0.0100 +JUO CAF SAL SINGLE n 1.802 0.0100 1.802 0.0100 +JUO CAG NAR SINGLE n 1.467 0.0100 1.467 0.0100 +JUO CAH NAR SINGLE n 1.467 0.0100 1.467 0.0100 +JUO NAB HNAB SINGLE n 1.013 0.0120 0.877 0.0200 +JUO NAB HNAA SINGLE n 1.013 0.0120 0.877 0.0200 +JUO CAD HAD SINGLE n 1.085 0.0150 0.938 0.0112 +JUO CAE HAE SINGLE n 1.092 0.0100 0.975 0.0100 +JUO CAE HAEA SINGLE n 1.092 0.0100 0.975 0.0100 +JUO CAF HAF SINGLE n 1.092 0.0100 0.975 0.0100 +JUO CAF HAFA SINGLE n 1.092 0.0100 0.975 0.0100 +JUO CAG HAG SINGLE n 1.092 0.0100 0.990 0.0100 +JUO CAG HAGA SINGLE n 1.092 0.0100 0.990 0.0100 +JUO CAH HAH SINGLE n 1.092 0.0100 0.990 0.0100 +JUO CAH HAHA SINGLE n 1.092 0.0100 0.990 0.0100 +JUO NAK HNAK SINGLE n 1.013 0.0120 0.884 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -100,61 +136,62 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JUO C2 N1 C6 118.476 1.50 -JUO N1 C2 N3 125.376 1.50 -JUO N1 C2 NAB 117.181 1.50 -JUO N3 C2 NAB 117.443 1.50 -JUO C2 N3 C4 113.816 1.50 -JUO N3 C4 C5 124.852 1.50 -JUO N3 C4 NAK 126.629 1.65 -JUO C5 C4 NAK 108.519 1.50 -JUO C4 C5 C6 117.754 1.50 -JUO C4 C5 CAN 106.895 1.50 -JUO C6 C5 CAN 135.351 2.28 -JUO N1 C6 C5 119.726 1.64 -JUO N1 C6 NAR 118.684 1.50 -JUO C5 C6 NAR 121.590 3.00 -JUO C2 NAB HNAB 119.901 1.50 -JUO C2 NAB HNAA 119.901 1.50 -JUO HNAB NAB HNAA 120.198 1.96 -JUO NAA CAC CAN 178.257 1.50 -JUO NAK CAD CAN 107.990 1.50 -JUO NAK CAD HAD 124.687 1.50 -JUO CAN CAD HAD 127.323 1.50 -JUO CAG CAE SAL 112.473 1.50 -JUO CAG CAE HAE 109.126 1.50 -JUO CAG CAE HAEA 109.126 1.50 -JUO SAL CAE HAE 108.973 1.50 -JUO SAL CAE HAEA 108.973 1.50 -JUO HAE CAE HAEA 107.404 2.04 -JUO CAH CAF SAL 112.473 1.50 -JUO CAH CAF HAF 109.126 1.50 -JUO CAH CAF HAFA 109.126 1.50 -JUO SAL CAF HAF 108.973 1.50 -JUO SAL CAF HAFA 108.973 1.50 -JUO HAF CAF HAFA 107.404 2.04 -JUO CAE CAG NAR 109.728 1.50 -JUO CAE CAG HAG 109.295 1.50 -JUO CAE CAG HAGA 109.295 1.50 -JUO NAR CAG HAG 109.564 1.50 -JUO NAR CAG HAGA 109.564 1.50 -JUO HAG CAG HAGA 108.194 1.50 -JUO CAF CAH NAR 109.728 1.50 -JUO CAF CAH HAH 109.295 1.50 -JUO CAF CAH HAHA 109.295 1.50 -JUO NAR CAH HAH 109.564 1.50 -JUO NAR CAH HAHA 109.564 1.50 -JUO HAH CAH HAHA 108.194 1.50 -JUO C4 NAK CAD 108.440 1.50 -JUO C4 NAK HNAK 125.902 1.50 -JUO CAD NAK HNAK 125.658 1.67 -JUO CAE SAL CAF 96.993 1.50 -JUO C5 CAN CAC 126.649 1.50 -JUO C5 CAN CAD 108.156 1.50 -JUO CAC CAN CAD 125.196 2.24 -JUO C6 NAR CAG 123.274 1.77 -JUO C6 NAR CAH 123.274 1.77 -JUO CAG NAR CAH 113.451 1.54 +JUO C2 N1 C6 118.447 1.50 +JUO N1 C2 N3 125.303 1.50 +JUO N1 C2 NAB 117.265 1.84 +JUO N3 C2 NAB 117.432 1.50 +JUO C2 N3 C4 113.821 1.50 +JUO N3 C4 C5 124.781 1.50 +JUO N3 C4 NAK 126.777 2.85 +JUO C5 C4 NAK 108.442 1.50 +JUO C4 C5 C6 117.845 1.75 +JUO C4 C5 CAN 107.354 3.00 +JUO C6 C5 CAN 134.801 3.00 +JUO N1 C6 C5 119.803 3.00 +JUO N1 C6 NAR 118.168 1.50 +JUO C5 C6 NAR 122.029 3.00 +JUO C2 NAB HNAB 119.831 3.00 +JUO C2 NAB HNAA 119.831 3.00 +JUO HNAB NAB HNAA 120.338 3.00 +JUO NAA CAC CAN 180.000 3.00 +JUO NAK CAD CAN 107.994 3.00 +JUO NAK CAD HAD 125.650 1.50 +JUO CAN CAD HAD 126.356 3.00 +JUO CAG CAE SAL 112.705 1.50 +JUO CAG CAE HAE 109.091 1.50 +JUO CAG CAE HAEA 109.091 1.50 +JUO SAL CAE HAE 109.066 1.50 +JUO SAL CAE HAEA 109.066 1.50 +JUO HAE CAE HAEA 107.791 1.50 +JUO CAH CAF SAL 112.705 1.50 +JUO CAH CAF HAF 109.091 1.50 +JUO CAH CAF HAFA 109.091 1.50 +JUO SAL CAF HAF 109.066 1.50 +JUO SAL CAF HAFA 109.066 1.50 +JUO HAF CAF HAFA 107.791 1.50 +JUO CAE CAG NAR 111.305 1.50 +JUO CAE CAG HAG 109.389 1.50 +JUO CAE CAG HAGA 109.389 1.50 +JUO NAR CAG HAG 109.612 1.50 +JUO NAR CAG HAGA 109.612 1.50 +JUO HAG CAG HAGA 107.859 1.50 +JUO CAF CAH NAR 111.305 1.50 +JUO CAF CAH HAH 109.389 1.50 +JUO CAF CAH HAHA 109.389 1.50 +JUO NAR CAH HAH 109.612 1.50 +JUO NAR CAH HAHA 109.612 1.50 +JUO HAH CAH HAHA 107.859 1.50 +JUO C4 NAK CAD 108.460 1.50 +JUO C4 NAK HNAK 125.520 1.50 +JUO CAD NAK HNAK 126.012 1.50 +JUO CAE SAL CAF 96.880 1.50 +JUO C5 CAN CAC 126.776 3.00 +JUO C5 CAN CAD 107.757 1.50 +JUO CAC CAN CAD 125.466 3.00 +JUO C6 NAR CAG 122.975 3.00 +JUO C6 NAR CAH 122.975 3.00 +JUO CAG NAR CAH 114.050 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -165,71 +202,102 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JUO const_sp2_sp2_2 NAB C2 N1 C6 180.000 5.0 2 -JUO const_27 C5 C6 N1 C2 0.000 10.0 2 -JUO sp3_sp3_1 SAL CAE CAG NAR 60.000 10.0 3 -JUO sp3_sp3_22 CAG CAE SAL CAF 180.000 10.0 3 -JUO sp3_sp3_10 SAL CAF CAH NAR -60.000 10.0 3 -JUO sp3_sp3_19 CAH CAF SAL CAE 60.000 10.0 3 -JUO sp2_sp3_4 C6 NAR CAG CAE 180.000 10.0 6 -JUO sp2_sp3_10 C6 NAR CAH CAF 180.000 10.0 6 -JUO const_sp2_sp2_4 NAB C2 N3 C4 180.000 5.0 2 -JUO sp2_sp2_1 N1 C2 NAB HNAB 180.000 5.0 2 -JUO const_sp2_sp2_5 C5 C4 N3 C2 0.000 5.0 2 -JUO const_31 N3 C4 NAK CAD 180.000 10.0 2 -JUO const_sp2_sp2_7 N3 C4 C5 C6 0.000 5.0 2 -JUO const_16 C4 C5 CAN CAC 180.000 10.0 2 -JUO const_11 C4 C5 C6 N1 0.000 10.0 2 -JUO sp2_sp2_7 N1 C6 NAR CAG 0.000 5.0 2 -JUO other_tor_1 NAA CAC CAN C5 90.000 10.0 1 -JUO const_23 CAN CAD NAK C4 0.000 10.0 2 -JUO const_20 NAK CAD CAN CAC 180.000 10.0 2 +JUO const_0 NAB C2 N1 C6 180.000 0.0 1 +JUO const_1 C5 C6 N1 C2 0.000 0.0 1 +JUO sp3_sp3_1 SAL CAE CAG NAR 60.000 10.0 3 +JUO sp3_sp3_2 CAG CAE SAL CAF 180.000 10.0 3 +JUO sp3_sp3_3 SAL CAF CAH NAR -60.000 10.0 3 +JUO sp3_sp3_4 CAH CAF SAL CAE 60.000 10.0 3 +JUO sp2_sp3_1 C6 NAR CAG CAE 180.000 20.0 6 +JUO sp2_sp3_2 C6 NAR CAH CAF 180.000 20.0 6 +JUO const_2 NAB C2 N3 C4 180.000 0.0 1 +JUO sp2_sp2_1 N1 C2 NAB HNAB 180.000 5.0 2 +JUO const_3 C5 C4 N3 C2 0.000 0.0 1 +JUO const_4 N3 C4 NAK CAD 180.000 0.0 1 +JUO const_5 N3 C4 C5 C6 0.000 0.0 1 +JUO const_6 C4 C5 CAN CAC 180.000 0.0 1 +JUO const_7 C4 C5 C6 N1 0.000 0.0 1 +JUO sp2_sp2_2 N1 C6 NAR CAG 0.000 5.0 2 +JUO const_8 CAN CAD NAK C4 0.000 0.0 1 +JUO const_9 NAK CAD CAN CAC 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JUO plan-1 C2 0.020 -JUO plan-1 C4 0.020 -JUO plan-1 C5 0.020 -JUO plan-1 C6 0.020 -JUO plan-1 CAC 0.020 -JUO plan-1 CAD 0.020 -JUO plan-1 CAN 0.020 -JUO plan-1 HAD 0.020 -JUO plan-1 HNAK 0.020 -JUO plan-1 N1 0.020 -JUO plan-1 N3 0.020 -JUO plan-1 NAB 0.020 -JUO plan-1 NAK 0.020 -JUO plan-1 NAR 0.020 -JUO plan-2 C2 0.020 -JUO plan-2 HNAA 0.020 -JUO plan-2 HNAB 0.020 -JUO plan-2 NAB 0.020 -JUO plan-3 C6 0.020 -JUO plan-3 CAG 0.020 -JUO plan-3 CAH 0.020 -JUO plan-3 NAR 0.020 +JUO plan-1 C2 0.020 +JUO plan-1 C4 0.020 +JUO plan-1 C5 0.020 +JUO plan-1 C6 0.020 +JUO plan-1 CAN 0.020 +JUO plan-1 N1 0.020 +JUO plan-1 N3 0.020 +JUO plan-1 NAB 0.020 +JUO plan-1 NAK 0.020 +JUO plan-1 NAR 0.020 +JUO plan-2 C4 0.020 +JUO plan-2 C5 0.020 +JUO plan-2 C6 0.020 +JUO plan-2 CAC 0.020 +JUO plan-2 CAD 0.020 +JUO plan-2 CAN 0.020 +JUO plan-2 HAD 0.020 +JUO plan-2 HNAK 0.020 +JUO plan-2 N3 0.020 +JUO plan-2 NAK 0.020 +JUO plan-3 C2 0.020 +JUO plan-3 HNAA 0.020 +JUO plan-3 HNAB 0.020 +JUO plan-3 NAB 0.020 +JUO plan-4 C6 0.020 +JUO plan-4 CAG 0.020 +JUO plan-4 CAH 0.020 +JUO plan-4 NAR 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JUO ring-1 N1 YES +JUO ring-1 C2 YES +JUO ring-1 N3 YES +JUO ring-1 C4 YES +JUO ring-1 C5 YES +JUO ring-1 C6 YES +JUO ring-2 CAE NO +JUO ring-2 CAF NO +JUO ring-2 CAG NO +JUO ring-2 CAH NO +JUO ring-2 SAL NO +JUO ring-2 NAR NO +JUO ring-3 C4 YES +JUO ring-3 C5 YES +JUO ring-3 CAD YES +JUO ring-3 NAK YES +JUO ring-3 CAN YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JUO SMILES ACDLabs 12.01 N#Cc2c1c(nc(nc1nc2)N)N3CCSCC3 -JUO InChI InChI 1.03 InChI=1S/C11H12N6S/c12-5-7-6-14-9-8(7)10(16-11(13)15-9)17-1-3-18-4-2-17/h6H,1-4H2,(H3,13,14,15,16) -JUO InChIKey InChI 1.03 GKYUKOOTBHIFIT-UHFFFAOYSA-N -JUO SMILES_CANONICAL CACTVS 3.385 Nc1nc2[nH]cc(C#N)c2c(n1)N3CCSCC3 -JUO SMILES CACTVS 3.385 Nc1nc2[nH]cc(C#N)c2c(n1)N3CCSCC3 -JUO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1c(c2c([nH]1)nc(nc2N3CCSCC3)N)C#N -JUO SMILES "OpenEye OEToolkits" 1.7.6 c1c(c2c([nH]1)nc(nc2N3CCSCC3)N)C#N +JUO SMILES ACDLabs 12.01 "N#Cc2c1c(nc(nc1nc2)N)N3CCSCC3" +JUO InChI InChI 1.03 "InChI=1S/C11H12N6S/c12-5-7-6-14-9-8(7)10(16-11(13)15-9)17-1-3-18-4-2-17/h6H,1-4H2,(H3,13,14,15,16)" +JUO InChIKey InChI 1.03 GKYUKOOTBHIFIT-UHFFFAOYSA-N +JUO SMILES_CANONICAL CACTVS 3.385 "Nc1nc2[nH]cc(C#N)c2c(n1)N3CCSCC3" +JUO SMILES CACTVS 3.385 "Nc1nc2[nH]cc(C#N)c2c(n1)N3CCSCC3" +JUO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(c2c([nH]1)nc(nc2N3CCSCC3)N)C#N" +JUO SMILES "OpenEye OEToolkits" 1.7.6 "c1c(c2c([nH]1)nc(nc2N3CCSCC3)N)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JUO acedrg 243 "dictionary generator" -JUO acedrg_database 11 "data source" -JUO rdkit 2017.03.2 "Chemoinformatics tool" -JUO refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JUO acedrg 326 "dictionary generator" +JUO acedrg_database 12 "data source" +JUO rdkit 2023.03.3 "Chemoinformatics tool" +JUO servalcat 0.4.120 'optimization tool' diff --git a/j/JUS.cif b/j/JUS.cif index 66f2b5321..e8607b77e 100644 --- a/j/JUS.cif +++ b/j/JUS.cif @@ -7,116 +7,165 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JUS JUS 2-(2-CYANOPHENOXY)-5-HEXYLPHENOL NON-POLYMER 43 22 . +JUS JUS "2-(2-CYANOPHENOXY)-5-HEXYLPHENOL" NON-POLYMER 43 22 . data_comp_JUS loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JUS C1 C CR16 0 -36.209 -15.211 24.936 -JUS C2 C CR6 0 -37.249 -14.590 25.621 -JUS C3 C CR16 0 -38.522 -15.136 25.521 -JUS C4 C CR16 0 -38.765 -16.274 24.754 -JUS C5 C CR6 0 -37.731 -16.885 24.082 -JUS C6 C CR6 0 -36.431 -16.343 24.167 -JUS C8 C CR6 0 -37.397 -19.281 23.503 -JUS C9 C CR16 0 -36.851 -19.680 24.728 -JUS C10 C CR16 0 -36.299 -20.947 24.859 -JUS C11 C CR16 0 -36.286 -21.829 23.789 -JUS C12 C CR16 0 -36.825 -21.447 22.575 -JUS C13 C CR6 0 -37.385 -20.179 22.413 -JUS C14 C CH2 0 -36.987 -13.359 26.455 -JUS C15 C CH2 0 -36.515 -13.648 27.871 -JUS C16 C CH2 0 -37.566 -14.303 28.757 -JUS C17 C CH2 0 -37.140 -14.496 30.191 -JUS C18 C CH2 0 -36.099 -15.568 30.387 -JUS C19 C CH3 0 -35.806 -15.871 31.836 -JUS CAD C CSP 0 -37.944 -19.792 21.145 -JUS O17 O OH1 0 -35.366 -16.912 23.510 -JUS NAB N NSP 0 -38.427 -19.476 20.152 -JUS O7 O O2 0 -37.966 -18.018 23.307 -JUS H1 H H 0 -35.337 -14.852 24.994 -JUS H3 H H 0 -39.238 -14.728 25.981 -JUS H4 H H 0 -39.637 -16.629 24.698 -JUS H9 H H 0 -36.852 -19.093 25.464 -JUS H10 H H 0 -35.931 -21.209 25.686 -JUS H11 H H 0 -35.909 -22.689 23.888 -JUS H12 H H 0 -36.816 -22.046 21.849 -JUS H141 H H 0 -37.812 -12.829 26.502 -JUS H142 H H 0 -36.308 -12.812 26.004 -JUS H151 H H 0 -36.235 -12.806 28.286 -JUS H152 H H 0 -35.731 -14.233 27.827 -JUS H161 H H 0 -37.794 -15.179 28.379 -JUS H162 H H 0 -38.377 -13.752 28.741 -JUS H171 H H 0 -37.930 -14.724 30.726 -JUS H172 H H 0 -36.784 -13.647 30.530 -JUS H181 H H 0 -35.268 -15.285 29.947 -JUS H182 H H 0 -36.406 -16.390 29.946 -JUS H191 H H 0 -35.113 -16.551 31.894 -JUS H192 H H 0 -36.614 -16.196 32.271 -JUS H193 H H 0 -35.502 -15.062 32.283 -JUS H17 H H 0 -35.466 -17.215 22.710 +JUS C1 C1 C CR16 0 -36.213 -15.139 25.190 +JUS C2 C2 C CR6 0 -37.323 -14.396 25.571 +JUS C3 C3 C CR16 0 -38.579 -14.896 25.253 +JUS C4 C4 C CR16 0 -38.724 -16.087 24.548 +JUS C5 C5 C CR6 0 -37.620 -16.846 24.239 +JUS C6 C6 C CR6 0 -36.344 -16.331 24.501 +JUS C8 C8 C CR6 0 -37.319 -19.292 23.639 +JUS C9 C9 C CR16 0 -36.650 -19.750 24.766 +JUS C10 C10 C CR16 0 -36.132 -21.029 24.790 +JUS C11 C11 C CR16 0 -36.264 -21.863 23.696 +JUS C12 C12 C CR16 0 -36.919 -21.418 22.573 +JUS C13 C13 C CR6 0 -37.452 -20.126 22.536 +JUS C14 C14 C CH2 0 -37.157 -13.088 26.315 +JUS C15 C15 C CH2 0 -36.664 -13.196 27.761 +JUS C16 C16 C CH2 0 -37.620 -13.827 28.777 +JUS C17 C17 C CH2 0 -37.021 -14.274 30.112 +JUS C18 C18 C CH2 0 -36.469 -15.701 30.183 +JUS C19 C19 C CH3 0 -35.870 -16.124 31.514 +JUS CAD CAD C CSP 0 -38.137 -19.651 21.370 +JUS O17 O17 O OH1 0 -35.149 -16.934 24.200 +JUS NAB NAB N NSP 0 -38.681 -19.273 20.439 +JUS O7 O7 O O 0 -37.877 -18.017 23.519 +JUS H1 H1 H H 0 -35.349 -14.815 25.394 +JUS H3 H3 H H 0 -39.349 -14.411 25.502 +JUS H4 H4 H H 0 -39.587 -16.421 24.366 +JUS H9 H9 H H 0 -36.557 -19.190 25.519 +JUS H10 H10 H H 0 -35.681 -21.334 25.562 +JUS H11 H11 H H 0 -35.904 -22.737 23.719 +JUS H12 H12 H H 0 -37.012 -21.983 21.825 +JUS H141 H141 H H 0 -38.012 -12.609 26.315 +JUS H142 H142 H H 0 -36.526 -12.527 25.819 +JUS H151 H151 H H 0 -36.438 -12.292 28.069 +JUS H152 H152 H H 0 -35.825 -13.708 27.756 +JUS H161 H161 H H 0 -38.054 -14.603 28.357 +JUS H162 H162 H H 0 -38.330 -13.176 28.967 +JUS H171 H171 H H 0 -37.716 -14.190 30.801 +JUS H172 H172 H H 0 -36.298 -13.654 30.357 +JUS H181 H181 H H 0 -35.782 -15.799 29.490 +JUS H182 H182 H H 0 -37.197 -16.321 29.962 +JUS H191 H191 H H 0 -35.571 -17.051 31.457 +JUS H192 H192 H H 0 -36.542 -16.043 32.217 +JUS H193 H193 H H 0 -35.109 -15.551 31.727 +JUS H17 H17 H H 0 -35.218 -17.592 23.666 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JUS C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +JUS C2 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>} +JUS C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +JUS C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|O<2>} +JUS C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC[6a]){1|C<3>,2|H<1>} +JUS C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OH){1|C<3>,1|C<4>,1|H<1>} +JUS C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC[6a]){1|C<3>,2|H<1>} +JUS C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +JUS C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +JUS C11 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +JUS C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +JUS C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN){1|C<3>,2|H<1>} +JUS C14 C(C[6a]C[6a]2)(CCHH)(H)2 +JUS C15 C(CC[6a]HH)(CCHH)(H)2 +JUS C16 C(CCHH)2(H)2 +JUS C17 C(CCHH)2(H)2 +JUS C18 C(CCHH)(CH3)(H)2 +JUS C19 C(CCHH)(H)3 +JUS CAD C(C[6a]C[6a]2)(N) +JUS O17 O(C[6a]C[6a]2)(H) +JUS NAB N(CC[6a]) +JUS O7 O(C[6a]C[6a]2)2 +JUS H1 H(C[6a]C[6a]2) +JUS H3 H(C[6a]C[6a]2) +JUS H4 H(C[6a]C[6a]2) +JUS H9 H(C[6a]C[6a]2) +JUS H10 H(C[6a]C[6a]2) +JUS H11 H(C[6a]C[6a]2) +JUS H12 H(C[6a]C[6a]2) +JUS H141 H(CC[6a]CH) +JUS H142 H(CC[6a]CH) +JUS H151 H(CCCH) +JUS H152 H(CCCH) +JUS H161 H(CCCH) +JUS H162 H(CCCH) +JUS H171 H(CCCH) +JUS H172 H(CCCH) +JUS H181 H(CCCH) +JUS H182 H(CCCH) +JUS H191 H(CCHH) +JUS H192 H(CCHH) +JUS H193 H(CCHH) +JUS H17 H(OC[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JUS C1 C2 DOUBLE y 1.388 0.0100 1.388 0.0100 -JUS C1 C6 SINGLE y 1.383 0.0100 1.383 0.0100 -JUS C2 C3 SINGLE y 1.385 0.0110 1.385 0.0110 -JUS C2 C14 SINGLE n 1.510 0.0100 1.510 0.0100 -JUS C3 C4 DOUBLE y 1.391 0.0100 1.391 0.0100 -JUS C4 C5 SINGLE y 1.372 0.0100 1.372 0.0100 -JUS C5 C6 DOUBLE y 1.405 0.0100 1.405 0.0100 -JUS C5 O7 SINGLE n 1.389 0.0100 1.389 0.0100 -JUS C6 O17 SINGLE n 1.374 0.0155 1.374 0.0155 -JUS C8 C9 DOUBLE y 1.388 0.0123 1.388 0.0123 -JUS C8 C13 SINGLE y 1.402 0.0131 1.402 0.0131 -JUS C8 O7 SINGLE n 1.391 0.0127 1.391 0.0127 -JUS C9 C10 SINGLE y 1.384 0.0100 1.384 0.0100 -JUS C10 C11 DOUBLE y 1.384 0.0111 1.384 0.0111 -JUS C11 C12 SINGLE y 1.380 0.0100 1.380 0.0100 -JUS C12 C13 DOUBLE y 1.392 0.0100 1.392 0.0100 -JUS C13 CAD SINGLE n 1.438 0.0100 1.438 0.0100 -JUS C14 C15 SINGLE n 1.519 0.0200 1.519 0.0200 -JUS C15 C16 SINGLE n 1.522 0.0142 1.522 0.0142 -JUS C16 C17 SINGLE n 1.509 0.0200 1.509 0.0200 -JUS C17 C18 SINGLE n 1.507 0.0200 1.507 0.0200 -JUS C18 C19 SINGLE n 1.510 0.0200 1.510 0.0200 -JUS CAD NAB TRIPLE n 1.149 0.0200 1.149 0.0200 -JUS C1 H1 SINGLE n 1.082 0.0130 0.945 0.0164 -JUS C3 H3 SINGLE n 1.082 0.0130 0.943 0.0173 -JUS C4 H4 SINGLE n 1.082 0.0130 0.944 0.0200 -JUS C9 H9 SINGLE n 1.082 0.0130 0.942 0.0129 -JUS C10 H10 SINGLE n 1.082 0.0130 0.943 0.0183 -JUS C11 H11 SINGLE n 1.082 0.0130 0.944 0.0150 -JUS C12 H12 SINGLE n 1.082 0.0130 0.942 0.0184 -JUS C14 H141 SINGLE n 1.089 0.0100 0.981 0.0150 -JUS C14 H142 SINGLE n 1.089 0.0100 0.981 0.0150 -JUS C15 H151 SINGLE n 1.089 0.0100 0.980 0.0160 -JUS C15 H152 SINGLE n 1.089 0.0100 0.980 0.0160 -JUS C16 H161 SINGLE n 1.089 0.0100 0.981 0.0163 -JUS C16 H162 SINGLE n 1.089 0.0100 0.981 0.0163 -JUS C17 H171 SINGLE n 1.089 0.0100 0.981 0.0163 -JUS C17 H172 SINGLE n 1.089 0.0100 0.981 0.0163 -JUS C18 H181 SINGLE n 1.089 0.0100 0.982 0.0155 -JUS C18 H182 SINGLE n 1.089 0.0100 0.982 0.0155 -JUS C19 H191 SINGLE n 1.089 0.0100 0.973 0.0157 -JUS C19 H192 SINGLE n 1.089 0.0100 0.973 0.0157 -JUS C19 H193 SINGLE n 1.089 0.0100 0.973 0.0157 -JUS O17 H17 SINGLE n 0.966 0.0059 0.861 0.0200 +JUS C1 C2 DOUBLE y 1.389 0.0107 1.389 0.0107 +JUS C1 C6 SINGLE y 1.383 0.0100 1.383 0.0100 +JUS C2 C3 SINGLE y 1.390 0.0116 1.390 0.0116 +JUS C2 C14 SINGLE n 1.510 0.0105 1.510 0.0105 +JUS C3 C4 DOUBLE y 1.392 0.0100 1.392 0.0100 +JUS C4 C5 SINGLE y 1.373 0.0138 1.373 0.0138 +JUS C5 C6 DOUBLE y 1.393 0.0108 1.393 0.0108 +JUS C5 O7 SINGLE n 1.394 0.0100 1.394 0.0100 +JUS C6 O17 SINGLE n 1.370 0.0100 1.370 0.0100 +JUS C8 C9 DOUBLE y 1.383 0.0100 1.383 0.0100 +JUS C8 C13 SINGLE y 1.388 0.0100 1.388 0.0100 +JUS C8 O7 SINGLE n 1.390 0.0119 1.390 0.0119 +JUS C9 C10 SINGLE y 1.381 0.0100 1.381 0.0100 +JUS C10 C11 DOUBLE y 1.383 0.0105 1.383 0.0105 +JUS C11 C12 SINGLE y 1.376 0.0100 1.376 0.0100 +JUS C12 C13 DOUBLE y 1.399 0.0100 1.399 0.0100 +JUS C13 CAD SINGLE n 1.433 0.0100 1.433 0.0100 +JUS C14 C15 SINGLE n 1.527 0.0100 1.527 0.0100 +JUS C15 C16 SINGLE n 1.524 0.0119 1.524 0.0119 +JUS C16 C17 SINGLE n 1.523 0.0122 1.523 0.0122 +JUS C17 C18 SINGLE n 1.520 0.0170 1.520 0.0170 +JUS C18 C19 SINGLE n 1.513 0.0200 1.513 0.0200 +JUS CAD NAB TRIPLE n 1.143 0.0104 1.143 0.0104 +JUS C1 H1 SINGLE n 1.085 0.0150 0.945 0.0144 +JUS C3 H3 SINGLE n 1.085 0.0150 0.944 0.0143 +JUS C4 H4 SINGLE n 1.085 0.0150 0.943 0.0178 +JUS C9 H9 SINGLE n 1.085 0.0150 0.943 0.0166 +JUS C10 H10 SINGLE n 1.085 0.0150 0.944 0.0200 +JUS C11 H11 SINGLE n 1.085 0.0150 0.945 0.0183 +JUS C12 H12 SINGLE n 1.085 0.0150 0.942 0.0182 +JUS C14 H141 SINGLE n 1.092 0.0100 0.979 0.0139 +JUS C14 H142 SINGLE n 1.092 0.0100 0.979 0.0139 +JUS C15 H151 SINGLE n 1.092 0.0100 0.982 0.0161 +JUS C15 H152 SINGLE n 1.092 0.0100 0.982 0.0161 +JUS C16 H161 SINGLE n 1.092 0.0100 0.982 0.0163 +JUS C16 H162 SINGLE n 1.092 0.0100 0.982 0.0163 +JUS C17 H171 SINGLE n 1.092 0.0100 0.982 0.0163 +JUS C17 H172 SINGLE n 1.092 0.0100 0.982 0.0163 +JUS C18 H181 SINGLE n 1.092 0.0100 0.981 0.0155 +JUS C18 H182 SINGLE n 1.092 0.0100 0.981 0.0155 +JUS C19 H191 SINGLE n 1.092 0.0100 0.976 0.0140 +JUS C19 H192 SINGLE n 1.092 0.0100 0.976 0.0140 +JUS C19 H193 SINGLE n 1.092 0.0100 0.976 0.0140 +JUS O17 H17 SINGLE n 0.966 0.0059 0.858 0.0200 loop_ _chem_comp_angle.comp_id @@ -125,81 +174,81 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JUS C2 C1 C6 120.961 1.50 -JUS C2 C1 H1 119.455 1.50 -JUS C6 C1 H1 119.584 1.50 -JUS C1 C2 C3 118.407 1.50 -JUS C1 C2 C14 120.240 1.74 -JUS C3 C2 C14 121.353 1.50 -JUS C2 C3 C4 121.457 1.50 -JUS C2 C3 H3 119.325 1.50 -JUS C4 C3 H3 119.218 1.50 -JUS C3 C4 C5 119.940 1.50 -JUS C3 C4 H4 120.084 1.50 -JUS C5 C4 H4 119.976 1.50 -JUS C4 C5 C6 119.617 1.50 -JUS C4 C5 O7 121.895 2.43 -JUS C6 C5 O7 118.488 2.23 -JUS C1 C6 C5 119.617 1.50 -JUS C1 C6 O17 120.191 3.00 -JUS C5 C6 O17 120.191 3.00 -JUS C9 C8 C13 119.666 1.50 -JUS C9 C8 O7 120.835 2.24 -JUS C13 C8 O7 119.499 2.02 -JUS C8 C9 C10 119.401 1.50 -JUS C8 C9 H9 120.304 1.50 -JUS C10 C9 H9 120.295 1.50 -JUS C9 C10 C11 120.660 1.50 -JUS C9 C10 H10 119.485 1.50 -JUS C11 C10 H10 119.854 1.50 -JUS C10 C11 C12 120.159 1.50 -JUS C10 C11 H11 119.966 1.50 -JUS C12 C11 H11 119.875 1.50 -JUS C11 C12 C13 120.809 1.50 -JUS C11 C12 H12 119.738 1.50 -JUS C13 C12 H12 119.454 1.50 -JUS C8 C13 C12 119.305 1.50 -JUS C8 C13 CAD 120.024 1.50 -JUS C12 C13 CAD 120.671 1.50 -JUS C2 C14 C15 114.548 2.35 -JUS C2 C14 H141 108.803 1.50 -JUS C2 C14 H142 108.803 1.50 -JUS C15 C14 H141 108.665 1.50 -JUS C15 C14 H142 108.665 1.50 -JUS H141 C14 H142 107.745 1.50 -JUS C14 C15 C16 113.851 2.19 -JUS C14 C15 H151 108.763 1.50 -JUS C14 C15 H152 108.763 1.50 -JUS C16 C15 H151 108.775 1.50 -JUS C16 C15 H152 108.775 1.50 -JUS H151 C15 H152 107.749 1.50 -JUS C15 C16 C17 114.491 1.55 -JUS C15 C16 H161 108.625 1.50 -JUS C15 C16 H162 108.625 1.50 -JUS C17 C16 H161 108.698 1.50 -JUS C17 C16 H162 108.698 1.50 -JUS H161 C16 H162 107.646 1.50 -JUS C16 C17 C18 114.362 3.00 -JUS C16 C17 H171 108.698 1.50 -JUS C16 C17 H172 108.698 1.50 -JUS C18 C17 H171 108.653 1.50 -JUS C18 C17 H172 108.653 1.50 -JUS H171 C17 H172 107.646 1.50 -JUS C17 C18 C19 113.719 3.00 -JUS C17 C18 H181 108.758 1.50 -JUS C17 C18 H182 108.758 1.50 -JUS C19 C18 H181 108.918 1.50 -JUS C19 C18 H182 108.918 1.50 -JUS H181 C18 H182 107.763 1.50 -JUS C18 C19 H191 109.554 1.50 -JUS C18 C19 H192 109.554 1.50 -JUS C18 C19 H193 109.554 1.50 -JUS H191 C19 H192 109.380 1.50 -JUS H191 C19 H193 109.380 1.50 -JUS H192 C19 H193 109.380 1.50 -JUS C13 CAD NAB 177.968 1.50 -JUS C6 O17 H17 120.000 3.00 -JUS C5 O7 C8 118.469 2.57 +JUS C2 C1 C6 120.923 1.50 +JUS C2 C1 H1 119.501 1.50 +JUS C6 C1 H1 119.576 1.50 +JUS C1 C2 C3 118.485 1.50 +JUS C1 C2 C14 120.325 2.01 +JUS C3 C2 C14 121.190 1.50 +JUS C2 C3 C4 121.467 1.50 +JUS C2 C3 H3 119.327 1.50 +JUS C4 C3 H3 119.206 1.50 +JUS C3 C4 C5 119.892 1.50 +JUS C3 C4 H4 120.065 1.50 +JUS C5 C4 H4 120.043 1.50 +JUS C4 C5 C6 119.617 1.50 +JUS C4 C5 O7 122.499 3.00 +JUS C6 C5 O7 117.884 3.00 +JUS C1 C6 C5 119.617 1.50 +JUS C1 C6 O17 120.765 3.00 +JUS C5 C6 O17 119.619 3.00 +JUS C9 C8 C13 119.795 1.50 +JUS C9 C8 O7 122.088 3.00 +JUS C13 C8 O7 118.117 2.11 +JUS C8 C9 C10 119.428 1.50 +JUS C8 C9 H9 120.202 1.50 +JUS C10 C9 H9 120.370 1.50 +JUS C9 C10 C11 120.635 1.50 +JUS C9 C10 H10 119.487 1.50 +JUS C11 C10 H10 119.877 1.50 +JUS C10 C11 C12 120.178 1.50 +JUS C10 C11 H11 119.966 1.50 +JUS C12 C11 H11 119.856 1.50 +JUS C11 C12 C13 120.384 1.50 +JUS C11 C12 H12 120.036 1.50 +JUS C13 C12 H12 119.580 2.11 +JUS C8 C13 C12 119.579 1.50 +JUS C8 C13 CAD 119.636 1.50 +JUS C12 C13 CAD 120.784 1.50 +JUS C2 C14 C15 114.376 3.00 +JUS C2 C14 H141 108.886 1.50 +JUS C2 C14 H142 108.886 1.50 +JUS C15 C14 H141 108.648 1.50 +JUS C15 C14 H142 108.648 1.50 +JUS H141 C14 H142 107.667 2.49 +JUS C14 C15 C16 113.642 2.86 +JUS C14 C15 H151 108.746 2.13 +JUS C14 C15 H152 108.746 2.13 +JUS C16 C15 H151 108.817 1.50 +JUS C16 C15 H152 108.817 1.50 +JUS H151 C15 H152 107.589 2.31 +JUS C15 C16 C17 114.536 3.00 +JUS C15 C16 H161 108.566 1.50 +JUS C15 C16 H162 108.566 1.50 +JUS C17 C16 H161 108.648 1.50 +JUS C17 C16 H162 108.648 1.50 +JUS H161 C16 H162 107.566 1.82 +JUS C16 C17 C18 114.717 3.00 +JUS C16 C17 H171 108.648 1.50 +JUS C16 C17 H172 108.648 1.50 +JUS C18 C17 H171 108.530 2.67 +JUS C18 C17 H172 108.530 2.67 +JUS H171 C17 H172 107.566 1.82 +JUS C17 C18 C19 114.014 3.00 +JUS C17 C18 H181 108.682 2.59 +JUS C17 C18 H182 108.682 2.59 +JUS C19 C18 H181 108.861 1.94 +JUS C19 C18 H182 108.861 1.94 +JUS H181 C18 H182 107.740 2.11 +JUS C18 C19 H191 109.544 1.50 +JUS C18 C19 H192 109.544 1.50 +JUS C18 C19 H193 109.544 1.50 +JUS H191 C19 H192 109.381 1.50 +JUS H191 C19 H193 109.381 1.50 +JUS H192 C19 H193 109.381 1.50 +JUS C13 CAD NAB 180.000 3.00 +JUS C6 O17 H17 110.035 3.00 +JUS C5 O7 C8 118.073 3.00 loop_ _chem_comp_tor.comp_id @@ -211,58 +260,75 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JUS const_22 C6 C1 C2 C14 180.000 10.0 2 -JUS const_42 C2 C1 C6 O17 180.000 10.0 2 -JUS const_18 C11 C12 C13 CAD 180.000 10.0 2 -JUS other_tor_1 NAB CAD C13 C8 90.000 10.0 1 -JUS sp3_sp3_1 C2 C14 C15 C16 180.000 10.0 3 -JUS sp3_sp3_10 C14 C15 C16 C17 180.000 10.0 3 -JUS sp3_sp3_19 C15 C16 C17 C18 180.000 10.0 3 -JUS sp3_sp3_28 C16 C17 C18 C19 180.000 10.0 3 -JUS sp3_sp3_37 C17 C18 C19 H191 180.000 10.0 3 -JUS sp2_sp3_2 C1 C2 C14 C15 -90.000 10.0 6 -JUS const_27 C14 C2 C3 C4 180.000 10.0 2 -JUS const_29 C2 C3 C4 C5 0.000 10.0 2 -JUS const_34 C3 C4 C5 O7 180.000 10.0 2 -JUS sp2_sp2_1 C4 C5 O7 C8 180.000 5.0 2 -JUS const_40 O7 C5 C6 O17 0.000 10.0 2 -JUS sp2_sp2_3 C1 C6 O17 H17 180.000 5.0 2 -JUS const_48 CAD C13 C8 O7 0.000 10.0 2 -JUS sp2_sp2_5 C9 C8 O7 C5 180.000 5.0 2 -JUS const_sp2_sp2_3 O7 C8 C9 C10 180.000 5.0 2 -JUS const_sp2_sp2_5 C11 C10 C9 C8 0.000 5.0 2 -JUS const_sp2_sp2_9 C9 C10 C11 C12 0.000 5.0 2 -JUS const_13 C10 C11 C12 C13 0.000 10.0 2 +JUS const_0 C6 C1 C2 C14 180.000 0.0 1 +JUS const_1 C2 C1 C6 O17 180.000 0.0 1 +JUS const_2 C11 C12 C13 CAD 180.000 0.0 1 +JUS sp3_sp3_1 C2 C14 C15 C16 180.000 10.0 3 +JUS sp3_sp3_2 C14 C15 C16 C17 180.000 10.0 3 +JUS sp3_sp3_3 C15 C16 C17 C18 180.000 10.0 3 +JUS sp3_sp3_4 C16 C17 C18 C19 180.000 10.0 3 +JUS sp3_sp3_5 C17 C18 C19 H191 180.000 10.0 3 +JUS sp2_sp3_1 C1 C2 C14 C15 -90.000 20.0 6 +JUS const_3 C14 C2 C3 C4 180.000 0.0 1 +JUS const_4 C2 C3 C4 C5 0.000 0.0 1 +JUS const_5 C3 C4 C5 O7 180.000 0.0 1 +JUS sp2_sp2_1 C4 C5 O7 C8 180.000 5.0 2 +JUS const_6 O7 C5 C6 O17 0.000 0.0 1 +JUS sp2_sp2_2 C1 C6 O17 H17 180.000 5.0 2 +JUS const_7 CAD C13 C8 O7 0.000 0.0 1 +JUS sp2_sp2_3 C9 C8 O7 C5 180.000 5.0 2 +JUS const_8 O7 C8 C9 C10 180.000 0.0 1 +JUS const_9 C11 C10 C9 C8 0.000 0.0 1 +JUS const_10 C9 C10 C11 C12 0.000 0.0 1 +JUS const_11 C10 C11 C12 C13 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JUS plan-1 C1 0.020 +JUS plan-1 C1 0.020 JUS plan-1 C14 0.020 -JUS plan-1 C2 0.020 -JUS plan-1 C3 0.020 -JUS plan-1 C4 0.020 -JUS plan-1 C5 0.020 -JUS plan-1 C6 0.020 -JUS plan-1 H1 0.020 -JUS plan-1 H3 0.020 -JUS plan-1 H4 0.020 +JUS plan-1 C2 0.020 +JUS plan-1 C3 0.020 +JUS plan-1 C4 0.020 +JUS plan-1 C5 0.020 +JUS plan-1 C6 0.020 +JUS plan-1 H1 0.020 +JUS plan-1 H3 0.020 +JUS plan-1 H4 0.020 JUS plan-1 O17 0.020 -JUS plan-1 O7 0.020 +JUS plan-1 O7 0.020 JUS plan-2 C10 0.020 JUS plan-2 C11 0.020 JUS plan-2 C12 0.020 JUS plan-2 C13 0.020 -JUS plan-2 C8 0.020 -JUS plan-2 C9 0.020 +JUS plan-2 C8 0.020 +JUS plan-2 C9 0.020 JUS plan-2 CAD 0.020 JUS plan-2 H10 0.020 JUS plan-2 H11 0.020 JUS plan-2 H12 0.020 -JUS plan-2 H9 0.020 -JUS plan-2 O7 0.020 +JUS plan-2 H9 0.020 +JUS plan-2 O7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JUS ring-1 C1 YES +JUS ring-1 C2 YES +JUS ring-1 C3 YES +JUS ring-1 C4 YES +JUS ring-1 C5 YES +JUS ring-1 C6 YES +JUS ring-2 C8 YES +JUS ring-2 C9 YES +JUS ring-2 C10 YES +JUS ring-2 C11 YES +JUS ring-2 C12 YES +JUS ring-2 C13 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -270,20 +336,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JUS SMILES ACDLabs 12.01 N#Cc2c(Oc1ccc(cc1O)CCCCCC)cccc2 -JUS InChI InChI 1.03 InChI=1S/C19H21NO2/c1-2-3-4-5-8-15-11-12-19(17(21)13-15)22-18-10-7-6-9-16(18)14-20/h6-7,9-13,21H,2-5,8H2,1H3 -JUS InChIKey InChI 1.03 RPZKERMNVCALKE-UHFFFAOYSA-N -JUS SMILES_CANONICAL CACTVS 3.370 CCCCCCc1ccc(Oc2ccccc2C#N)c(O)c1 -JUS SMILES CACTVS 3.370 CCCCCCc1ccc(Oc2ccccc2C#N)c(O)c1 -JUS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CCCCCCc1ccc(c(c1)O)Oc2ccccc2C#N -JUS SMILES "OpenEye OEToolkits" 1.7.6 CCCCCCc1ccc(c(c1)O)Oc2ccccc2C#N +JUS SMILES ACDLabs 12.01 "N#Cc2c(Oc1ccc(cc1O)CCCCCC)cccc2" +JUS InChI InChI 1.03 "InChI=1S/C19H21NO2/c1-2-3-4-5-8-15-11-12-19(17(21)13-15)22-18-10-7-6-9-16(18)14-20/h6-7,9-13,21H,2-5,8H2,1H3" +JUS InChIKey InChI 1.03 RPZKERMNVCALKE-UHFFFAOYSA-N +JUS SMILES_CANONICAL CACTVS 3.370 "CCCCCCc1ccc(Oc2ccccc2C#N)c(O)c1" +JUS SMILES CACTVS 3.370 "CCCCCCc1ccc(Oc2ccccc2C#N)c(O)c1" +JUS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCc1ccc(c(c1)O)Oc2ccccc2C#N" +JUS SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCc1ccc(c(c1)O)Oc2ccccc2C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JUS acedrg 243 "dictionary generator" -JUS acedrg_database 11 "data source" -JUS rdkit 2017.03.2 "Chemoinformatics tool" -JUS refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JUS acedrg 326 "dictionary generator" +JUS acedrg_database 12 "data source" +JUS rdkit 2023.03.3 "Chemoinformatics tool" +JUS servalcat 0.4.120 'optimization tool' diff --git a/j/JWM.cif b/j/JWM.cif index 6cf33ec1a..79fa39e7d 100644 --- a/j/JWM.cif +++ b/j/JWM.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,129 +7,186 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JWM JWM N-[(2R)-1-(hydroxyamino)-3-methyl-3-(methylsulfonyl)-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide NON-POLYMER 50 28 . -# +JWM JWM "N-[(2R)-1-(hydroxyamino)-3-methyl-3-(methylsulfonyl)-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide" NON-POLYMER 50 28 . + data_comp_JWM -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JWM N N NH1 0 -11.682 -15.939 -24.952 -JWM C C CH2 0 -19.178 -20.260 -33.848 -JWM O O OH1 0 -18.236 -19.767 -34.795 -JWM C1 C CH2 0 -19.588 -19.229 -32.883 -JWM C10 C CR16 0 -14.207 -17.122 -26.245 -JWM C11 C CR16 0 -15.154 -17.310 -27.242 -JWM C12 C C 0 -11.853 -17.196 -25.391 -JWM C13 C CH1 0 -10.781 -15.587 -23.856 -JWM C14 C CT 0 -10.026 -14.232 -24.083 -JWM C15 C CH3 0 -10.973 -13.035 -23.936 -JWM C16 C CH3 0 -8.925 -14.102 -23.022 -JWM C17 C CH3 0 -10.350 -13.983 -27.019 -JWM C18 C C 0 -11.602 -15.660 -22.558 -JWM C2 C CSP 0 -18.469 -18.844 -32.006 -JWM C3 C CSP 0 -17.622 -18.503 -31.234 -JWM C4 C CSP 0 -16.597 -18.226 -30.360 -JWM C5 C CSP 0 -15.756 -17.985 -29.534 -JWM C6 C CR6 0 -14.776 -17.783 -28.503 -JWM C7 C CR16 0 -13.425 -18.065 -28.729 -JWM C8 C CR16 0 -12.486 -17.875 -27.729 -JWM C9 C CR6 0 -12.868 -17.400 -26.480 -JWM N1 N NH1 0 -10.981 -16.187 -21.517 -JWM O1 O O 0 -11.243 -18.162 -24.928 -JWM O2 O O 0 -8.349 -13.037 -25.684 -JWM O3 O O 0 -8.583 -15.471 -25.842 -JWM O4 O O 0 -12.759 -15.244 -22.523 -JWM O5 O OH1 0 -11.641 -16.319 -20.300 -JWM S S S3 0 -9.202 -14.187 -25.710 -JWM H1 H H 0 -12.151 -15.303 -25.319 -JWM H2 H H 0 -18.783 -21.015 -33.364 -JWM H3 H H 0 -19.970 -20.587 -34.323 -JWM H4 H H 0 -18.046 -20.391 -35.335 -JWM H5 H H 0 -20.329 -19.573 -32.334 -JWM H6 H H 0 -19.909 -18.437 -33.369 -JWM H7 H H 0 -14.477 -16.801 -25.402 -JWM H8 H H 0 -16.058 -17.116 -27.067 -JWM H9 H H 0 -10.074 -16.278 -23.804 -JWM H10 H H 0 -11.820 -13.232 -24.371 -JWM H11 H H 0 -10.573 -12.251 -24.351 -JWM H12 H H 0 -11.131 -12.853 -22.993 -JWM H13 H H 0 -9.316 -14.141 -22.133 -JWM H14 H H 0 -8.466 -13.251 -23.129 -JWM H15 H H 0 -8.287 -14.829 -23.127 -JWM H16 H H 0 -11.166 -13.591 -26.674 -JWM H17 H H 0 -10.543 -14.849 -27.411 -JWM H18 H H 0 -9.965 -13.398 -27.691 -JWM H19 H H 0 -13.150 -18.386 -29.570 -JWM H20 H H 0 -11.581 -18.068 -27.899 -JWM H21 H H 0 -10.150 -16.460 -21.547 -JWM H22 H H 0 -11.571 -15.567 -19.874 +JWM N N1 N NH1 0 -1.956 -0.272 0.873 +JWM C C1 C CH2 0 10.156 1.292 -1.687 +JWM O O1 O OH1 0 10.167 -0.067 -1.276 +JWM C1 C2 C CH2 0 9.122 1.557 -2.697 +JWM C10 C3 C CR16 0 1.227 1.555 1.382 +JWM C11 C4 C CR16 0 2.515 1.670 0.905 +JWM C12 C5 C C 0 -1.111 0.688 1.323 +JWM C13 C6 C CH1 0 -3.402 -0.354 1.089 +JWM C14 C7 C CT 0 -4.284 -0.210 -0.205 +JWM C15 C8 C CH3 0 -3.999 1.163 -0.873 +JWM C16 C9 C CH3 0 -4.004 -1.318 -1.251 +JWM C17 C10 C CH3 0 -6.783 -1.746 0.649 +JWM C18 C11 C C 0 -3.606 -1.585 1.988 +JWM C2 C12 C CSP 0 7.763 1.431 -2.143 +JWM C3 C13 C CSP 0 6.643 1.327 -1.687 +JWM C4 C14 C CSP 0 5.370 1.209 -1.175 +JWM C5 C15 C CSP 0 4.254 1.108 -0.740 +JWM C6 C16 C CR6 0 2.914 0.989 -0.239 +JWM C7 C17 C CR16 0 1.979 0.194 -0.891 +JWM C8 C18 C CR16 0 0.691 0.078 -0.408 +JWM C9 C19 C CR6 0 0.283 0.765 0.732 +JWM N1 N2 N NH1 0 -4.270 -1.388 3.116 +JWM O1 O2 O O 0 -1.459 1.496 2.193 +JWM O2 O3 O O 0 -6.760 0.136 -1.096 +JWM O3 O4 O O 0 -6.291 0.729 1.197 +JWM O4 O5 O O 0 -3.152 -2.688 1.653 +JWM O5 O6 O OH1 0 -4.482 -2.455 3.983 +JWM S S1 S S3 0 -6.099 -0.211 0.131 +JWM H1 H1 H H 0 -1.619 -0.967 0.470 +JWM H2 H2 H H 0 11.033 1.523 -2.057 +JWM H3 H3 H H 0 9.997 1.863 -0.907 +JWM H4 H4 H H 0 10.774 -0.174 -0.696 +JWM H5 H5 H H 0 9.229 0.926 -3.438 +JWM H6 H6 H H 0 9.244 2.461 -3.052 +JWM H7 H7 H H 0 0.986 2.027 2.160 +JWM H8 H8 H H 0 3.133 2.215 1.363 +JWM H9 H9 H H 0 -3.668 0.431 1.623 +JWM H10 H10 H H 0 -4.253 1.883 -0.265 +JWM H11 H11 H H 0 -4.516 1.252 -1.695 +JWM H12 H12 H H 0 -3.051 1.244 -1.090 +JWM H13 H13 H H 0 -3.072 -1.276 -1.541 +JWM H14 H14 H H 0 -4.593 -1.207 -2.021 +JWM H15 H15 H H 0 -4.165 -2.194 -0.854 +JWM H16 H16 H H 0 -6.404 -1.997 1.503 +JWM H17 H17 H H 0 -6.583 -2.428 -0.010 +JWM H18 H18 H H 0 -7.745 -1.652 0.737 +JWM H19 H19 H H 0 2.228 -0.276 -1.670 +JWM H20 H20 H H 0 0.079 -0.462 -0.875 +JWM H21 H21 H H 0 -4.606 -0.617 3.379 +JWM H22 H22 H H 0 -5.333 -2.504 4.162 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JWM N N(CC[6a]O)(CCCH)(H) +JWM C C(CCHH)(OH)(H)2 +JWM O O(CCHH)(H) +JWM C1 C(CHHO)(CC)(H)2 +JWM C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +JWM C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +JWM C12 C(C[6a]C[6a]2)(NCH)(O) +JWM C13 C(CCCS)(CNO)(NCH)(H) +JWM C14 C(CCHN)(SCOO)(CH3)2 +JWM C15 C(CCCS)(H)3 +JWM C16 C(CCCS)(H)3 +JWM C17 C(SCOO)(H)3 +JWM C18 C(CCHN)(NHO)(O) +JWM C2 C(CCHH)(CC) +JWM C3 C(CC)2 +JWM C4 C(CC[6a])(CC) +JWM C5 C(C[6a]C[6a]2)(CC) +JWM C6 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +JWM C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +JWM C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +JWM C9 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +JWM N1 N(CCO)(OH)(H) +JWM O1 O(CC[6a]N) +JWM O2 O(SCCO) +JWM O3 O(SCCO) +JWM O4 O(CCN) +JWM O5 O(NCH)(H) +JWM S S(CC3)(CH3)(O)2 +JWM H1 H(NCC) +JWM H2 H(CCHO) +JWM H3 H(CCHO) +JWM H4 H(OC) +JWM H5 H(CCCH) +JWM H6 H(CCCH) +JWM H7 H(C[6a]C[6a]2) +JWM H8 H(C[6a]C[6a]2) +JWM H9 H(CCCN) +JWM H10 H(CCHH) +JWM H11 H(CCHH) +JWM H12 H(CCHH) +JWM H13 H(CCHH) +JWM H14 H(CCHH) +JWM H15 H(CCHH) +JWM H16 H(CHHS) +JWM H17 H(CHHS) +JWM H18 H(CHHS) +JWM H19 H(C[6a]C[6a]2) +JWM H20 H(C[6a]C[6a]2) +JWM H21 H(NCO) +JWM H22 H(ON) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JWM C O SINGLE n 1.423 0.0200 1.423 0.0200 -JWM C C1 SINGLE n 1.469 0.0200 1.469 0.0200 -JWM C1 C2 SINGLE n 1.472 0.0200 1.472 0.0200 -JWM C2 C3 TRIPLE n 1.193 0.0100 1.193 0.0100 -JWM C3 C4 SINGLE n 1.373 0.0100 1.373 0.0100 -JWM C4 C5 TRIPLE n 1.202 0.0100 1.202 0.0100 -JWM C5 C6 SINGLE n 1.437 0.0100 1.437 0.0100 -JWM C6 C7 DOUBLE y 1.396 0.0100 1.396 0.0100 -JWM C7 C8 SINGLE y 1.381 0.0100 1.381 0.0100 -JWM C11 C6 SINGLE y 1.396 0.0100 1.396 0.0100 -JWM C8 C9 DOUBLE y 1.385 0.0100 1.385 0.0100 -JWM C10 C11 DOUBLE y 1.383 0.0120 1.383 0.0120 -JWM C17 S SINGLE n 1.752 0.0100 1.752 0.0100 -JWM C10 C9 SINGLE y 1.385 0.0100 1.385 0.0100 -JWM C12 C9 SINGLE n 1.502 0.0100 1.502 0.0100 -JWM C12 O1 DOUBLE n 1.230 0.0114 1.230 0.0114 -JWM N C12 SINGLE n 1.337 0.0101 1.337 0.0101 -JWM O2 S DOUBLE n 1.432 0.0100 1.432 0.0100 -JWM O3 S DOUBLE n 1.432 0.0100 1.432 0.0100 -JWM C14 S SINGLE n 1.803 0.0200 1.803 0.0200 -JWM N C13 SINGLE n 1.456 0.0100 1.456 0.0100 -JWM C14 C15 SINGLE n 1.530 0.0110 1.530 0.0110 -JWM C13 C14 SINGLE n 1.559 0.0100 1.559 0.0100 -JWM C14 C16 SINGLE n 1.530 0.0110 1.530 0.0110 -JWM C13 C18 SINGLE n 1.532 0.0100 1.532 0.0100 -JWM C18 O4 DOUBLE n 1.229 0.0102 1.229 0.0102 -JWM C18 N1 SINGLE n 1.318 0.0100 1.318 0.0100 -JWM N1 O5 SINGLE n 1.389 0.0110 1.389 0.0110 -JWM N H1 SINGLE n 1.016 0.0100 0.872 0.0200 -JWM C H2 SINGLE n 1.089 0.0100 0.980 0.0168 -JWM C H3 SINGLE n 1.089 0.0100 0.980 0.0168 -JWM O H4 SINGLE n 0.970 0.0120 0.846 0.0200 -JWM C1 H5 SINGLE n 1.089 0.0100 0.984 0.0100 -JWM C1 H6 SINGLE n 1.089 0.0100 0.984 0.0100 -JWM C10 H7 SINGLE n 1.082 0.0130 0.941 0.0168 -JWM C11 H8 SINGLE n 1.082 0.0130 0.941 0.0168 -JWM C13 H9 SINGLE n 1.089 0.0100 0.991 0.0200 -JWM C15 H10 SINGLE n 1.089 0.0100 0.973 0.0146 -JWM C15 H11 SINGLE n 1.089 0.0100 0.973 0.0146 -JWM C15 H12 SINGLE n 1.089 0.0100 0.973 0.0146 -JWM C16 H13 SINGLE n 1.089 0.0100 0.973 0.0146 -JWM C16 H14 SINGLE n 1.089 0.0100 0.973 0.0146 -JWM C16 H15 SINGLE n 1.089 0.0100 0.973 0.0146 -JWM C17 H16 SINGLE n 1.089 0.0100 0.970 0.0152 -JWM C17 H17 SINGLE n 1.089 0.0100 0.970 0.0152 -JWM C17 H18 SINGLE n 1.089 0.0100 0.970 0.0152 -JWM C7 H19 SINGLE n 1.082 0.0130 0.941 0.0168 -JWM C8 H20 SINGLE n 1.082 0.0130 0.941 0.0168 -JWM N1 H21 SINGLE n 1.016 0.0100 0.875 0.0200 -JWM O5 H22 SINGLE n 0.970 0.0120 0.867 0.0200 +JWM C O SINGLE n 1.420 0.0200 1.420 0.0200 +JWM C C1 SINGLE n 1.469 0.0200 1.469 0.0200 +JWM C1 C2 SINGLE n 1.473 0.0100 1.473 0.0100 +JWM C2 C3 TRIPLE n 1.215 0.0200 1.215 0.0200 +JWM C3 C4 SINGLE n 1.377 0.0100 1.377 0.0100 +JWM C4 C5 TRIPLE n 1.202 0.0177 1.202 0.0177 +JWM C5 C6 SINGLE n 1.436 0.0100 1.436 0.0100 +JWM C6 C7 DOUBLE y 1.393 0.0121 1.393 0.0121 +JWM C7 C8 SINGLE y 1.381 0.0100 1.381 0.0100 +JWM C11 C6 SINGLE y 1.393 0.0121 1.393 0.0121 +JWM C8 C9 DOUBLE y 1.386 0.0100 1.386 0.0100 +JWM C10 C11 DOUBLE y 1.378 0.0100 1.378 0.0100 +JWM C17 S SINGLE n 1.755 0.0100 1.755 0.0100 +JWM C10 C9 SINGLE y 1.386 0.0100 1.386 0.0100 +JWM C12 C9 SINGLE n 1.501 0.0108 1.501 0.0108 +JWM C12 O1 DOUBLE n 1.230 0.0143 1.230 0.0143 +JWM N C12 SINGLE n 1.336 0.0139 1.336 0.0139 +JWM O2 S DOUBLE n 1.435 0.0100 1.435 0.0100 +JWM O3 S DOUBLE n 1.435 0.0100 1.435 0.0100 +JWM C14 S SINGLE n 1.798 0.0200 1.798 0.0200 +JWM N C13 SINGLE n 1.452 0.0112 1.452 0.0112 +JWM C14 C15 SINGLE n 1.533 0.0131 1.533 0.0131 +JWM C13 C14 SINGLE n 1.556 0.0100 1.556 0.0100 +JWM C14 C16 SINGLE n 1.533 0.0131 1.533 0.0131 +JWM C13 C18 SINGLE n 1.528 0.0110 1.528 0.0110 +JWM C18 O4 DOUBLE n 1.235 0.0159 1.235 0.0159 +JWM C18 N1 SINGLE n 1.318 0.0100 1.318 0.0100 +JWM N1 O5 SINGLE n 1.389 0.0140 1.389 0.0140 +JWM N H1 SINGLE n 1.013 0.0120 0.876 0.0200 +JWM C H2 SINGLE n 1.092 0.0100 0.980 0.0164 +JWM C H3 SINGLE n 1.092 0.0100 0.980 0.0164 +JWM O H4 SINGLE n 0.972 0.0180 0.846 0.0200 +JWM C1 H5 SINGLE n 1.092 0.0100 0.979 0.0200 +JWM C1 H6 SINGLE n 1.092 0.0100 0.979 0.0200 +JWM C10 H7 SINGLE n 1.085 0.0150 0.942 0.0169 +JWM C11 H8 SINGLE n 1.085 0.0150 0.943 0.0163 +JWM C13 H9 SINGLE n 1.092 0.0100 0.985 0.0139 +JWM C15 H10 SINGLE n 1.092 0.0100 0.975 0.0146 +JWM C15 H11 SINGLE n 1.092 0.0100 0.975 0.0146 +JWM C15 H12 SINGLE n 1.092 0.0100 0.975 0.0146 +JWM C16 H13 SINGLE n 1.092 0.0100 0.975 0.0146 +JWM C16 H14 SINGLE n 1.092 0.0100 0.975 0.0146 +JWM C16 H15 SINGLE n 1.092 0.0100 0.975 0.0146 +JWM C17 H16 SINGLE n 1.092 0.0100 0.970 0.0200 +JWM C17 H17 SINGLE n 1.092 0.0100 0.970 0.0200 +JWM C17 H18 SINGLE n 1.092 0.0100 0.970 0.0200 +JWM C7 H19 SINGLE n 1.085 0.0150 0.943 0.0163 +JWM C8 H20 SINGLE n 1.085 0.0150 0.942 0.0169 +JWM N1 H21 SINGLE n 1.013 0.0120 0.878 0.0200 +JWM O5 H22 SINGLE n 0.972 0.0180 0.871 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -138,90 +194,91 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JWM C12 N C13 121.852 1.50 -JWM C12 N H1 119.360 1.94 -JWM C13 N H1 118.788 1.91 -JWM O C C1 112.505 3.00 -JWM O C H2 109.258 1.50 -JWM O C H3 109.258 1.50 -JWM C1 C H2 109.205 1.50 -JWM C1 C H3 109.205 1.50 -JWM H2 C H3 108.120 1.50 -JWM C O H4 108.576 2.78 -JWM C C1 C2 110.326 2.62 -JWM C C1 H5 109.101 1.50 -JWM C C1 H6 109.101 1.50 -JWM C2 C1 H5 109.115 1.50 -JWM C2 C1 H6 109.115 1.50 -JWM H5 C1 H6 107.947 1.50 -JWM C11 C10 C9 120.531 1.50 -JWM C11 C10 H7 119.637 1.50 -JWM C9 C10 H7 119.831 1.50 -JWM C6 C11 C10 120.739 1.50 -JWM C6 C11 H8 119.678 1.50 -JWM C10 C11 H8 119.576 1.50 -JWM C9 C12 O1 120.865 1.50 -JWM C9 C12 N 116.740 1.50 -JWM O1 C12 N 122.394 1.50 -JWM N C13 C14 111.308 2.28 -JWM N C13 C18 110.342 2.62 -JWM N C13 H9 108.209 1.50 -JWM C14 C13 C18 111.511 2.91 -JWM C14 C13 H9 106.659 1.50 -JWM C18 C13 H9 108.061 1.50 -JWM S C14 C15 111.256 2.92 -JWM S C14 C13 111.256 2.92 -JWM S C14 C16 111.256 2.92 -JWM C15 C14 C13 109.736 1.93 -JWM C15 C14 C16 108.907 1.50 -JWM C13 C14 C16 109.736 1.93 -JWM C14 C15 H10 109.463 1.50 -JWM C14 C15 H11 109.463 1.50 -JWM C14 C15 H12 109.463 1.50 -JWM H10 C15 H11 109.433 1.50 -JWM H10 C15 H12 109.433 1.50 -JWM H11 C15 H12 109.433 1.50 -JWM C14 C16 H13 109.463 1.50 -JWM C14 C16 H14 109.463 1.50 -JWM C14 C16 H15 109.463 1.50 -JWM H13 C16 H14 109.433 1.50 -JWM H13 C16 H15 109.433 1.50 -JWM H14 C16 H15 109.433 1.50 -JWM S C17 H16 109.200 1.50 -JWM S C17 H17 109.200 1.50 -JWM S C17 H18 109.200 1.50 -JWM H16 C17 H17 109.823 1.50 -JWM H16 C17 H18 109.823 1.50 -JWM H17 C17 H18 109.823 1.50 -JWM C13 C18 O4 120.878 1.50 -JWM C13 C18 N1 115.173 1.50 -JWM O4 C18 N1 123.949 1.50 -JWM C1 C2 C3 178.032 1.50 -JWM C2 C3 C4 180.000 3.00 -JWM C3 C4 C5 178.419 1.50 -JWM C4 C5 C6 176.997 1.60 -JWM C5 C6 C7 120.744 1.50 -JWM C5 C6 C11 120.744 1.50 -JWM C7 C6 C11 118.511 1.50 -JWM C6 C7 C8 120.739 1.50 -JWM C6 C7 H19 119.678 1.50 -JWM C8 C7 H19 119.576 1.50 -JWM C7 C8 C9 120.531 1.50 -JWM C7 C8 H20 119.637 1.50 -JWM C9 C8 H20 119.831 1.50 -JWM C8 C9 C10 118.961 1.50 -JWM C8 C9 C12 120.519 2.80 -JWM C10 C9 C12 120.519 2.80 -JWM C18 N1 O5 120.051 1.50 -JWM C18 N1 H21 122.120 2.48 -JWM O5 N1 H21 117.829 2.59 -JWM N1 O5 H22 108.051 2.18 -JWM C17 S O2 108.931 1.50 -JWM C17 S O3 108.931 1.50 -JWM C17 S C14 106.430 3.00 -JWM O2 S O3 118.392 2.04 -JWM O2 S C14 104.582 2.45 -JWM O3 S C14 104.582 2.45 +JWM C12 N C13 121.773 3.00 +JWM C12 N H1 119.404 3.00 +JWM C13 N H1 118.823 3.00 +JWM O C C1 112.222 1.50 +JWM O C H2 109.258 1.50 +JWM O C H3 109.258 1.50 +JWM C1 C H2 109.205 1.50 +JWM C1 C H3 109.205 1.50 +JWM H2 C H3 108.018 1.50 +JWM C O H4 108.921 3.00 +JWM C C1 C2 111.951 1.50 +JWM C C1 H5 109.101 1.50 +JWM C C1 H6 109.101 1.50 +JWM C2 C1 H5 109.236 1.50 +JWM C2 C1 H6 109.236 1.50 +JWM H5 C1 H6 107.920 1.50 +JWM C11 C10 C9 120.512 1.50 +JWM C11 C10 H7 119.651 1.50 +JWM C9 C10 H7 119.837 1.50 +JWM C6 C11 C10 120.682 1.50 +JWM C6 C11 H8 119.703 1.50 +JWM C10 C11 H8 119.614 1.50 +JWM C9 C12 O1 120.984 1.50 +JWM C9 C12 N 116.715 1.52 +JWM O1 C12 N 122.301 1.57 +JWM N C13 C14 111.258 3.00 +JWM N C13 C18 110.703 3.00 +JWM N C13 H9 108.164 1.50 +JWM C14 C13 C18 113.527 3.00 +JWM C14 C13 H9 107.027 3.00 +JWM C18 C13 H9 108.054 1.98 +JWM S C14 C15 108.465 3.00 +JWM S C14 C13 110.778 3.00 +JWM S C14 C16 108.465 3.00 +JWM C15 C14 C13 109.745 3.00 +JWM C15 C14 C16 108.633 2.27 +JWM C13 C14 C16 109.745 3.00 +JWM C14 C15 H10 109.547 1.50 +JWM C14 C15 H11 109.547 1.50 +JWM C14 C15 H12 109.547 1.50 +JWM H10 C15 H11 109.390 2.48 +JWM H10 C15 H12 109.390 2.48 +JWM H11 C15 H12 109.390 2.48 +JWM C14 C16 H13 109.547 1.50 +JWM C14 C16 H14 109.547 1.50 +JWM C14 C16 H15 109.547 1.50 +JWM H13 C16 H14 109.390 2.48 +JWM H13 C16 H15 109.390 2.48 +JWM H14 C16 H15 109.390 2.48 +JWM S C17 H16 109.306 1.50 +JWM S C17 H17 109.306 1.50 +JWM S C17 H18 109.306 1.50 +JWM H16 C17 H17 109.689 1.50 +JWM H16 C17 H18 109.689 1.50 +JWM H17 C17 H18 109.689 1.50 +JWM C13 C18 O4 121.040 1.91 +JWM C13 C18 N1 115.232 1.50 +JWM O4 C18 N1 123.728 1.50 +JWM C1 C2 C3 180.000 3.00 +JWM C2 C3 C4 180.000 3.00 +JWM C3 C4 C5 180.000 3.00 +JWM C4 C5 C6 180.000 3.00 +JWM C5 C6 C7 120.702 1.50 +JWM C5 C6 C11 120.702 1.50 +JWM C7 C6 C11 118.596 1.50 +JWM C6 C7 C8 120.682 1.50 +JWM C6 C7 H19 119.703 1.50 +JWM C8 C7 H19 119.614 1.50 +JWM C7 C8 C9 120.512 1.50 +JWM C7 C8 H20 119.651 1.50 +JWM C9 C8 H20 119.837 1.50 +JWM C8 C9 C10 119.016 1.50 +JWM C8 C9 C12 120.492 3.00 +JWM C10 C9 C12 120.492 3.00 +JWM C18 N1 O5 119.607 1.50 +JWM C18 N1 H21 122.445 3.00 +JWM O5 N1 H21 117.948 3.00 +JWM N1 O5 H22 108.689 1.73 +JWM C17 S O2 108.746 1.50 +JWM C17 S O3 108.746 1.50 +JWM C17 S C14 106.562 3.00 +JWM O2 S O3 118.359 3.00 +JWM O2 S C14 104.499 3.00 +JWM O3 S C14 104.499 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -232,29 +289,25 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JWM sp2_sp2_7 O1 C12 N C13 0.000 5.0 2 -JWM sp2_sp3_1 C12 N C13 C14 0.000 10.0 6 -JWM sp3_sp3_16 H16 C17 S O2 180.000 10.0 3 -JWM sp2_sp2_9 C13 C18 N1 O5 180.000 5.0 2 -JWM other_tor_1 C1 C2 C3 C4 180.000 10.0 1 -JWM other_tor_2 C2 C3 C4 C5 180.000 10.0 1 -JWM other_tor_3 C3 C4 C5 C6 180.000 10.0 1 -JWM other_tor_4 C4 C5 C6 C7 90.000 10.0 1 -JWM const_11 C5 C6 C7 C8 180.000 10.0 2 -JWM const_13 C6 C7 C8 C9 0.000 10.0 2 -JWM const_18 C7 C8 C9 C12 180.000 10.0 2 -JWM sp3_sp3_1 C1 C O H4 180.000 10.0 3 -JWM sp3_sp3_4 O C C1 C2 180.000 10.0 3 -JWM sp3_sp3_13 C3 C2 C1 C 180.000 10.0 3 -JWM const_22 C11 C10 C9 C12 180.000 10.0 2 -JWM const_sp2_sp2_1 C9 C10 C11 C6 0.000 5.0 2 -JWM const_sp2_sp2_6 C10 C11 C6 C5 180.000 5.0 2 -JWM sp2_sp2_3 O1 C12 C9 C8 0.000 5.0 2 -JWM sp2_sp3_7 O4 C18 C13 N 0.000 10.0 6 -JWM sp3_sp3_43 N C13 C14 S 180.000 10.0 3 -JWM sp3_sp3_52 S C14 C16 H13 180.000 10.0 3 -JWM sp3_sp3_27 C15 C14 S C17 60.000 10.0 3 -JWM sp3_sp3_37 S C14 C15 H10 60.000 10.0 3 +JWM sp2_sp2_1 O1 C12 N C13 0.000 5.0 2 +JWM sp2_sp3_1 C12 N C13 C14 0.000 20.0 6 +JWM sp3_sp3_1 H16 C17 S O2 180.000 10.0 3 +JWM sp2_sp2_2 C13 C18 N1 O5 180.000 5.0 2 +JWM const_0 C5 C6 C7 C8 180.000 0.0 1 +JWM const_1 C6 C7 C8 C9 0.000 0.0 1 +JWM const_2 C7 C8 C9 C12 180.000 0.0 1 +JWM sp3_sp3_2 C1 C O H4 180.000 10.0 3 +JWM sp3_sp3_3 O C C1 C2 180.000 10.0 3 +JWM const_3 C11 C10 C9 C12 180.000 0.0 1 +JWM const_4 C9 C10 C11 C6 0.000 0.0 1 +JWM const_5 C10 C11 C6 C5 180.000 0.0 1 +JWM sp2_sp2_3 O1 C12 C9 C8 0.000 5.0 2 +JWM sp2_sp3_2 O4 C18 C13 N 0.000 20.0 6 +JWM sp3_sp3_4 N C13 C14 S 180.000 10.0 3 +JWM sp3_sp3_5 S C14 C16 H13 180.000 10.0 3 +JWM sp3_sp3_6 C15 C14 S C17 60.000 10.0 3 +JWM sp3_sp3_7 S C14 C15 H10 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -263,61 +316,76 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -JWM chir_1 C13 N C14 C18 negative -JWM chir_2 C14 S C13 C15 both -JWM chir_3 S O2 O3 C14 both +JWM chir_1 C13 N C14 C18 negative +JWM chir_2 C14 S C13 C15 both +JWM chir_3 S O2 O3 C14 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JWM plan-1 C10 0.020 -JWM plan-1 C11 0.020 -JWM plan-1 C12 0.020 -JWM plan-1 C5 0.020 -JWM plan-1 C6 0.020 -JWM plan-1 C7 0.020 -JWM plan-1 C8 0.020 -JWM plan-1 C9 0.020 -JWM plan-1 H19 0.020 -JWM plan-1 H20 0.020 -JWM plan-1 H7 0.020 -JWM plan-1 H8 0.020 -JWM plan-2 C12 0.020 -JWM plan-2 C13 0.020 -JWM plan-2 H1 0.020 -JWM plan-2 N 0.020 -JWM plan-3 C12 0.020 -JWM plan-3 C9 0.020 -JWM plan-3 N 0.020 -JWM plan-3 O1 0.020 -JWM plan-4 C13 0.020 -JWM plan-4 C18 0.020 -JWM plan-4 N1 0.020 -JWM plan-4 O4 0.020 -JWM plan-5 C18 0.020 -JWM plan-5 H21 0.020 -JWM plan-5 N1 0.020 -JWM plan-5 O5 0.020 +JWM plan-1 C10 0.020 +JWM plan-1 C11 0.020 +JWM plan-1 C12 0.020 +JWM plan-1 C5 0.020 +JWM plan-1 C6 0.020 +JWM plan-1 C7 0.020 +JWM plan-1 C8 0.020 +JWM plan-1 C9 0.020 +JWM plan-1 H19 0.020 +JWM plan-1 H20 0.020 +JWM plan-1 H7 0.020 +JWM plan-1 H8 0.020 +JWM plan-2 C12 0.020 +JWM plan-2 C13 0.020 +JWM plan-2 H1 0.020 +JWM plan-2 N 0.020 +JWM plan-3 C12 0.020 +JWM plan-3 C9 0.020 +JWM plan-3 N 0.020 +JWM plan-3 O1 0.020 +JWM plan-4 C13 0.020 +JWM plan-4 C18 0.020 +JWM plan-4 N1 0.020 +JWM plan-4 O4 0.020 +JWM plan-5 C18 0.020 +JWM plan-5 H21 0.020 +JWM plan-5 N1 0.020 +JWM plan-5 O5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JWM ring-1 C10 YES +JWM ring-1 C11 YES +JWM ring-1 C6 YES +JWM ring-1 C7 YES +JWM ring-1 C8 YES +JWM ring-1 C9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JWM SMILES ACDLabs 12.01 N(C(C(=O)NO)C(C)(C)S(C)(=O)=O)C(c1ccc(C#CC#CCCO)cc1)=O -JWM InChI InChI 1.03 InChI=1S/C19H22N2O6S/c1-19(2,28(3,26)27)16(18(24)21-25)20-17(23)15-11-9-14(10-12-15)8-6-4-5-7-13-22/h9-12,16,22,25H,7,13H2,1-3H3,(H,20,23)(H,21,24)/t16-/m1/s1 -JWM InChIKey InChI 1.03 RFKFCSZMHYSIDP-MRXNPFEDSA-N -JWM SMILES_CANONICAL CACTVS 3.385 CC(C)([C@H](NC(=O)c1ccc(cc1)C#CC#CCCO)C(=O)NO)[S](C)(=O)=O -JWM SMILES CACTVS 3.385 CC(C)([CH](NC(=O)c1ccc(cc1)C#CC#CCCO)C(=O)NO)[S](C)(=O)=O -JWM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC(C)([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CCCO)S(=O)(=O)C -JWM SMILES "OpenEye OEToolkits" 2.0.6 CC(C)(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CCCO)S(=O)(=O)C +JWM SMILES ACDLabs 12.01 "N(C(C(=O)NO)C(C)(C)S(C)(=O)=O)C(c1ccc(C#CC#CCCO)cc1)=O" +JWM InChI InChI 1.03 "InChI=1S/C19H22N2O6S/c1-19(2,28(3,26)27)16(18(24)21-25)20-17(23)15-11-9-14(10-12-15)8-6-4-5-7-13-22/h9-12,16,22,25H,7,13H2,1-3H3,(H,20,23)(H,21,24)/t16-/m1/s1" +JWM InChIKey InChI 1.03 RFKFCSZMHYSIDP-MRXNPFEDSA-N +JWM SMILES_CANONICAL CACTVS 3.385 "CC(C)([C@H](NC(=O)c1ccc(cc1)C#CC#CCCO)C(=O)NO)[S](C)(=O)=O" +JWM SMILES CACTVS 3.385 "CC(C)([CH](NC(=O)c1ccc(cc1)C#CC#CCCO)C(=O)NO)[S](C)(=O)=O" +JWM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CCCO)S(=O)(=O)C" +JWM SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CCCO)S(=O)(=O)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JWM acedrg 243 "dictionary generator" -JWM acedrg_database 11 "data source" -JWM rdkit 2017.03.2 "Chemoinformatics tool" -JWM refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JWM acedrg 326 "dictionary generator" +JWM acedrg_database 12 "data source" +JWM rdkit 2023.03.3 "Chemoinformatics tool" +JWM servalcat 0.4.120 'optimization tool' diff --git a/j/JWP.cif b/j/JWP.cif index aea0a3206..f1f4fb044 100644 --- a/j/JWP.cif +++ b/j/JWP.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,146 +7,211 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JWP JWP N-[(2S)-1-(hydroxyamino)-3-methyl-3-{[(oxetan-3-yl)methyl]sulfonyl}-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide NON-POLYMER 58 32 . -# +JWP JWP "N-[(2S)-1-(hydroxyamino)-3-methyl-3-{[(oxetan-3-yl)methyl]sulfonyl}-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide" NON-POLYMER 58 32 . + data_comp_JWP -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JWP C28 C CH2 0 -12.220 -13.482 -27.341 -JWP O31 O O2 0 -12.270 -14.137 -30.580 -JWP C30 C CH2 0 -12.898 -14.838 -29.470 -JWP C21 C C 0 -12.006 -13.880 -22.355 -JWP C18 C CH2 0 -16.824 -21.915 -32.625 -JWP C17 C CSP 0 -16.115 -21.183 -31.561 -JWP C16 C CSP 0 -15.547 -20.624 -30.674 -JWP C15 C CSP 0 -14.903 -19.983 -29.644 -JWP C14 C CSP 0 -14.346 -19.390 -28.759 -JWP C12 C CR16 0 -12.308 -18.376 -27.810 -JWP C11 C CR6 0 -13.685 -18.611 -27.748 -JWP C01 C CH3 0 -10.453 -11.679 -23.936 -JWP C02 C CT 0 -11.422 -12.662 -24.604 -JWP C03 C CH3 0 -12.809 -12.010 -24.640 -JWP C04 C CH1 0 -11.439 -13.995 -23.779 -JWP C06 C C 0 -11.670 -16.266 -24.740 -JWP C08 C CR6 0 -12.392 -17.084 -25.776 -JWP C09 C CR16 0 -13.761 -17.312 -25.706 -JWP C10 C CR16 0 -14.404 -18.063 -26.680 -JWP C13 C CR16 0 -11.674 -17.623 -26.836 -JWP C19 C CH2 0 -17.238 -21.017 -33.713 -JWP C29 C CH1 0 -11.785 -14.367 -28.501 -JWP C32 C CH2 0 -11.188 -13.650 -29.738 -JWP N05 N NH1 0 -12.175 -15.050 -24.474 -JWP N23 N NH1 0 -11.118 -13.667 -21.400 -JWP O07 O O 0 -10.630 -16.688 -24.235 -JWP O20 O OH1 0 -16.127 -20.503 -34.440 -JWP O22 O O 0 -13.216 -13.978 -22.153 -JWP O24 O OH1 0 -11.525 -13.563 -20.075 -JWP O26 O O 0 -10.433 -11.668 -26.823 -JWP O27 O O 0 -9.893 -13.990 -26.250 -JWP S25 S S3 0 -10.863 -12.938 -26.321 -JWP H281 H H 0 -12.861 -13.972 -26.790 -JWP H282 H H 0 -12.675 -12.691 -27.699 -JWP H302 H H 0 -13.787 -14.488 -29.240 -JWP H301 H H 0 -12.923 -15.813 -29.587 -JWP H181 H H 0 -17.619 -22.352 -32.244 -JWP H182 H H 0 -16.234 -22.614 -32.987 -JWP H121 H H 0 -11.805 -18.734 -28.521 -JWP H013 H H 0 -10.722 -11.524 -23.015 -JWP H012 H H 0 -10.464 -10.833 -24.414 -JWP H011 H H 0 -9.553 -12.049 -23.952 -JWP H031 H H 0 -13.481 -12.677 -24.860 -JWP H032 H H 0 -12.819 -11.309 -25.315 -JWP H033 H H 0 -13.011 -11.621 -23.771 -JWP H041 H H 0 -10.492 -14.273 -23.702 -JWP H091 H H 0 -14.259 -16.949 -24.995 -JWP H101 H H 0 -15.332 -18.208 -26.619 -JWP H131 H H 0 -10.746 -17.476 -26.895 -JWP H192 H H 0 -17.749 -20.269 -33.337 -JWP H191 H H 0 -17.824 -21.506 -34.327 -JWP H291 H H 0 -11.221 -15.122 -28.178 -JWP H322 H H 0 -11.172 -12.672 -29.650 -JWP H321 H H 0 -10.306 -13.995 -29.998 -JWP H051 H H 0 -13.002 -14.887 -24.686 -JWP H1 H H 0 -10.262 -13.579 -21.559 -JWP H201 H H 0 -16.418 -20.039 -35.085 -JWP H2 H H 0 -11.727 -12.734 -19.921 +JWP C28 C1 C CH2 0 -4.714 0.911 -0.193 +JWP O31 O1 O O2 0 -6.903 2.160 -2.386 +JWP C30 C2 C CH2 0 -5.821 2.804 -1.657 +JWP C21 C3 C C 0 -2.467 -3.609 0.563 +JWP C18 C4 C CH2 0 9.249 3.277 -2.217 +JWP C17 C5 C CSP 0 8.057 2.580 -1.703 +JWP C16 C6 C CSP 0 7.073 2.007 -1.281 +JWP C15 C7 C CSP 0 5.954 1.361 -0.806 +JWP C14 C8 C CSP 0 4.971 0.802 -0.398 +JWP C12 C9 C CR16 0 3.832 -0.681 1.199 +JWP C11 C10 C CR6 0 3.789 0.143 0.081 +JWP C01 C11 C CH3 0 -2.847 -0.094 2.415 +JWP C02 C12 C CT 0 -3.305 -1.222 1.450 +JWP C03 C13 C CH3 0 -4.651 -1.783 1.978 +JWP C04 C14 C CH1 0 -2.203 -2.340 1.391 +JWP C06 C15 C C 0 0.270 -1.877 1.591 +JWP C08 C16 C CR6 0 1.469 -1.153 1.010 +JWP C09 C17 C CR16 0 1.434 -0.317 -0.104 +JWP C10 C18 C CR16 0 2.570 0.313 -0.563 +JWP C13 C19 C CR16 0 2.691 -1.310 1.657 +JWP C19 C20 C CH2 0 10.081 3.816 -1.133 +JWP C29 C21 C CH1 0 -5.022 1.469 -1.581 +JWP C32 C22 C CH2 0 -6.221 0.875 -2.379 +JWP N05 N1 N NH1 0 -0.914 -1.828 0.929 +JWP N23 N2 N NH1 0 -2.930 -4.659 1.223 +JWP O07 O2 O O 0 0.380 -2.497 2.657 +JWP O20 O3 O OH1 0 11.211 4.520 -1.626 +JWP O22 O4 O O 0 -2.236 -3.626 -0.654 +JWP O24 O5 O OH1 0 -3.173 -5.848 0.544 +JWP O26 O6 O O 0 -4.200 -1.499 -1.020 +JWP O27 O7 O O 0 -2.321 0.002 -0.651 +JWP S25 S1 S S3 0 -3.599 -0.479 -0.207 +JWP H281 H281 H H 0 -5.555 0.644 0.238 +JWP H282 H282 H H 0 -4.315 1.625 0.348 +JWP H302 H302 H H 0 -6.102 3.153 -0.775 +JWP H301 H301 H H 0 -5.364 3.506 -2.181 +JWP H181 H181 H H 0 9.782 2.654 -2.752 +JWP H182 H182 H H 0 8.967 4.011 -2.801 +JWP H121 H121 H H 0 4.649 -0.811 1.652 +JWP H013 H013 H H 0 -2.601 -0.471 3.282 +JWP H012 H012 H H 0 -3.568 0.550 2.549 +JWP H011 H011 H H 0 -2.080 0.374 2.036 +JWP H031 H031 H H 0 -4.995 -2.452 1.359 +JWP H032 H032 H H 0 -5.306 -1.064 2.056 +JWP H033 H033 H H 0 -4.522 -2.195 2.854 +JWP H041 H041 H H 0 -2.093 -2.630 2.327 +JWP H091 H091 H H 0 0.626 -0.181 -0.563 +JWP H101 H101 H H 0 2.518 0.868 -1.324 +JWP H131 H131 H H 0 2.753 -1.864 2.415 +JWP H192 H192 H H 0 9.540 4.420 -0.583 +JWP H191 H191 H H 0 10.384 3.078 -0.564 +JWP H291 H291 H H 0 -4.188 1.493 -2.108 +JWP H322 H322 H H 0 -5.975 0.561 -3.284 +JWP H321 H321 H H 0 -6.719 0.174 -1.889 +JWP H051 H051 H H 0 -0.953 -1.498 0.125 +JWP H1 H1 H H 0 -3.111 -4.671 2.086 +JWP H201 H201 H H 0 11.660 4.811 -0.970 +JWP H2 H2 H H 0 -4.034 -5.967 0.488 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JWP C28 C(C[4]C[4]2H)(SCOO)(H)2 +JWP O31 O[4](C[4]C[4]HH)2{1|C<4>,1|H<1>} +JWP C30 C[4](C[4]C[4]CH)(O[4]C[4])(H)2{2|H<1>} +JWP C21 C(CCHN)(NHO)(O) +JWP C18 C(CHHO)(CC)(H)2 +JWP C17 C(CCHH)(CC) +JWP C16 C(CC)2 +JWP C15 C(CC[6a])(CC) +JWP C14 C(C[6a]C[6a]2)(CC) +JWP C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +JWP C11 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +JWP C01 C(CCCS)(H)3 +JWP C02 C(CCHN)(SCOO)(CH3)2 +JWP C03 C(CCCS)(H)3 +JWP C04 C(CCCS)(CNO)(NCH)(H) +JWP C06 C(C[6a]C[6a]2)(NCH)(O) +JWP C08 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +JWP C09 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +JWP C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +JWP C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +JWP C19 C(CCHH)(OH)(H)2 +JWP C29 C[4](C[4]O[4]HH)2(CHHS)(H) +JWP C32 C[4](C[4]C[4]CH)(O[4]C[4])(H)2{2|H<1>} +JWP N05 N(CC[6a]O)(CCCH)(H) +JWP N23 N(CCO)(OH)(H) +JWP O07 O(CC[6a]N) +JWP O20 O(CCHH)(H) +JWP O22 O(CCN) +JWP O24 O(NCH)(H) +JWP O26 O(SCCO) +JWP O27 O(SCCO) +JWP S25 S(CC[4]HH)(CC3)(O)2 +JWP H281 H(CC[4]HS) +JWP H282 H(CC[4]HS) +JWP H302 H(C[4]C[4]O[4]H) +JWP H301 H(C[4]C[4]O[4]H) +JWP H181 H(CCCH) +JWP H182 H(CCCH) +JWP H121 H(C[6a]C[6a]2) +JWP H013 H(CCHH) +JWP H012 H(CCHH) +JWP H011 H(CCHH) +JWP H031 H(CCHH) +JWP H032 H(CCHH) +JWP H033 H(CCHH) +JWP H041 H(CCCN) +JWP H091 H(C[6a]C[6a]2) +JWP H101 H(C[6a]C[6a]2) +JWP H131 H(C[6a]C[6a]2) +JWP H192 H(CCHO) +JWP H191 H(CCHO) +JWP H291 H(C[4]C[4]2C) +JWP H322 H(C[4]C[4]O[4]H) +JWP H321 H(C[4]C[4]O[4]H) +JWP H051 H(NCC) +JWP H1 H(NCO) +JWP H201 H(OC) +JWP H2 H(ON) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JWP C19 O20 SINGLE n 1.423 0.0200 1.423 0.0200 -JWP C18 C19 SINGLE n 1.469 0.0200 1.469 0.0200 -JWP C18 C17 SINGLE n 1.472 0.0200 1.472 0.0200 -JWP C17 C16 TRIPLE n 1.193 0.0100 1.193 0.0100 -JWP C16 C15 SINGLE n 1.373 0.0100 1.373 0.0100 -JWP C15 C14 TRIPLE n 1.202 0.0100 1.202 0.0100 -JWP O31 C30 SINGLE n 1.451 0.0125 1.451 0.0125 -JWP O31 C32 SINGLE n 1.451 0.0125 1.451 0.0125 -JWP C30 C29 SINGLE n 1.555 0.0149 1.555 0.0149 -JWP C14 C11 SINGLE n 1.437 0.0100 1.437 0.0100 -JWP C29 C32 SINGLE n 1.555 0.0149 1.555 0.0149 -JWP C12 C11 DOUBLE y 1.396 0.0100 1.396 0.0100 -JWP C12 C13 SINGLE y 1.381 0.0100 1.381 0.0100 -JWP C28 C29 SINGLE n 1.521 0.0123 1.521 0.0123 -JWP C11 C10 SINGLE y 1.396 0.0100 1.396 0.0100 -JWP C08 C13 DOUBLE y 1.385 0.0100 1.385 0.0100 -JWP C09 C10 DOUBLE y 1.383 0.0120 1.383 0.0120 -JWP C28 S25 SINGLE n 1.780 0.0100 1.780 0.0100 -JWP C08 C09 SINGLE y 1.385 0.0100 1.385 0.0100 -JWP C06 C08 SINGLE n 1.502 0.0100 1.502 0.0100 -JWP O26 S25 DOUBLE n 1.432 0.0100 1.432 0.0100 -JWP C06 O07 DOUBLE n 1.230 0.0114 1.230 0.0114 -JWP C06 N05 SINGLE n 1.337 0.0101 1.337 0.0101 -JWP O27 S25 DOUBLE n 1.432 0.0100 1.432 0.0100 -JWP C02 S25 SINGLE n 1.803 0.0200 1.803 0.0200 -JWP C04 N05 SINGLE n 1.456 0.0100 1.456 0.0100 -JWP C02 C03 SINGLE n 1.530 0.0110 1.530 0.0110 -JWP C02 C04 SINGLE n 1.559 0.0100 1.559 0.0100 -JWP C01 C02 SINGLE n 1.530 0.0110 1.530 0.0110 -JWP C21 C04 SINGLE n 1.532 0.0100 1.532 0.0100 -JWP C21 O22 DOUBLE n 1.229 0.0102 1.229 0.0102 -JWP C21 N23 SINGLE n 1.318 0.0100 1.318 0.0100 -JWP N23 O24 SINGLE n 1.389 0.0110 1.389 0.0110 -JWP C28 H281 SINGLE n 1.089 0.0100 0.980 0.0160 -JWP C28 H282 SINGLE n 1.089 0.0100 0.980 0.0160 -JWP C30 H302 SINGLE n 1.089 0.0100 0.982 0.0200 -JWP C30 H301 SINGLE n 1.089 0.0100 0.982 0.0200 -JWP C18 H181 SINGLE n 1.089 0.0100 0.984 0.0100 -JWP C18 H182 SINGLE n 1.089 0.0100 0.984 0.0100 -JWP C12 H121 SINGLE n 1.082 0.0130 0.941 0.0168 -JWP C01 H013 SINGLE n 1.089 0.0100 0.973 0.0146 -JWP C01 H012 SINGLE n 1.089 0.0100 0.973 0.0146 -JWP C01 H011 SINGLE n 1.089 0.0100 0.973 0.0146 -JWP C03 H031 SINGLE n 1.089 0.0100 0.973 0.0146 -JWP C03 H032 SINGLE n 1.089 0.0100 0.973 0.0146 -JWP C03 H033 SINGLE n 1.089 0.0100 0.973 0.0146 -JWP C04 H041 SINGLE n 1.089 0.0100 0.991 0.0200 -JWP C09 H091 SINGLE n 1.082 0.0130 0.941 0.0168 -JWP C10 H101 SINGLE n 1.082 0.0130 0.941 0.0168 -JWP C13 H131 SINGLE n 1.082 0.0130 0.941 0.0168 -JWP C19 H192 SINGLE n 1.089 0.0100 0.980 0.0168 -JWP C19 H191 SINGLE n 1.089 0.0100 0.980 0.0168 -JWP C29 H291 SINGLE n 1.089 0.0100 0.997 0.0130 -JWP C32 H322 SINGLE n 1.089 0.0100 0.982 0.0200 -JWP C32 H321 SINGLE n 1.089 0.0100 0.982 0.0200 -JWP N05 H051 SINGLE n 1.016 0.0100 0.872 0.0200 -JWP N23 H1 SINGLE n 1.016 0.0100 0.875 0.0200 -JWP O20 H201 SINGLE n 0.970 0.0120 0.846 0.0200 -JWP O24 H2 SINGLE n 0.970 0.0120 0.867 0.0200 +JWP C19 O20 SINGLE n 1.420 0.0200 1.420 0.0200 +JWP C18 C19 SINGLE n 1.469 0.0200 1.469 0.0200 +JWP C18 C17 SINGLE n 1.473 0.0100 1.473 0.0100 +JWP C17 C16 TRIPLE n 1.215 0.0200 1.215 0.0200 +JWP C16 C15 SINGLE n 1.377 0.0100 1.377 0.0100 +JWP C15 C14 TRIPLE n 1.202 0.0177 1.202 0.0177 +JWP O31 C30 SINGLE n 1.453 0.0100 1.453 0.0100 +JWP O31 C32 SINGLE n 1.453 0.0100 1.453 0.0100 +JWP C30 C29 SINGLE n 1.556 0.0151 1.556 0.0151 +JWP C14 C11 SINGLE n 1.436 0.0100 1.436 0.0100 +JWP C29 C32 SINGLE n 1.556 0.0151 1.556 0.0151 +JWP C12 C11 DOUBLE y 1.393 0.0121 1.393 0.0121 +JWP C12 C13 SINGLE y 1.381 0.0100 1.381 0.0100 +JWP C28 C29 SINGLE n 1.522 0.0105 1.522 0.0105 +JWP C11 C10 SINGLE y 1.393 0.0121 1.393 0.0121 +JWP C08 C13 DOUBLE y 1.386 0.0100 1.386 0.0100 +JWP C09 C10 DOUBLE y 1.378 0.0100 1.378 0.0100 +JWP C28 S25 SINGLE n 1.778 0.0100 1.778 0.0100 +JWP C08 C09 SINGLE y 1.386 0.0100 1.386 0.0100 +JWP C06 C08 SINGLE n 1.501 0.0108 1.501 0.0108 +JWP O26 S25 DOUBLE n 1.435 0.0100 1.435 0.0100 +JWP C06 O07 DOUBLE n 1.230 0.0143 1.230 0.0143 +JWP C06 N05 SINGLE n 1.336 0.0139 1.336 0.0139 +JWP O27 S25 DOUBLE n 1.435 0.0100 1.435 0.0100 +JWP C02 S25 SINGLE n 1.798 0.0200 1.798 0.0200 +JWP C04 N05 SINGLE n 1.452 0.0112 1.452 0.0112 +JWP C02 C03 SINGLE n 1.533 0.0131 1.533 0.0131 +JWP C02 C04 SINGLE n 1.556 0.0100 1.556 0.0100 +JWP C01 C02 SINGLE n 1.533 0.0131 1.533 0.0131 +JWP C21 C04 SINGLE n 1.528 0.0110 1.528 0.0110 +JWP C21 O22 DOUBLE n 1.235 0.0159 1.235 0.0159 +JWP C21 N23 SINGLE n 1.318 0.0100 1.318 0.0100 +JWP N23 O24 SINGLE n 1.389 0.0140 1.389 0.0140 +JWP C28 H281 SINGLE n 1.092 0.0100 0.981 0.0162 +JWP C28 H282 SINGLE n 1.092 0.0100 0.981 0.0162 +JWP C30 H302 SINGLE n 1.092 0.0100 0.987 0.0200 +JWP C30 H301 SINGLE n 1.092 0.0100 0.987 0.0200 +JWP C18 H181 SINGLE n 1.092 0.0100 0.979 0.0200 +JWP C18 H182 SINGLE n 1.092 0.0100 0.979 0.0200 +JWP C12 H121 SINGLE n 1.085 0.0150 0.943 0.0163 +JWP C01 H013 SINGLE n 1.092 0.0100 0.975 0.0146 +JWP C01 H012 SINGLE n 1.092 0.0100 0.975 0.0146 +JWP C01 H011 SINGLE n 1.092 0.0100 0.975 0.0146 +JWP C03 H031 SINGLE n 1.092 0.0100 0.975 0.0146 +JWP C03 H032 SINGLE n 1.092 0.0100 0.975 0.0146 +JWP C03 H033 SINGLE n 1.092 0.0100 0.975 0.0146 +JWP C04 H041 SINGLE n 1.092 0.0100 0.985 0.0139 +JWP C09 H091 SINGLE n 1.085 0.0150 0.942 0.0169 +JWP C10 H101 SINGLE n 1.085 0.0150 0.943 0.0163 +JWP C13 H131 SINGLE n 1.085 0.0150 0.942 0.0169 +JWP C19 H192 SINGLE n 1.092 0.0100 0.980 0.0164 +JWP C19 H191 SINGLE n 1.092 0.0100 0.980 0.0164 +JWP C29 H291 SINGLE n 1.092 0.0100 0.987 0.0200 +JWP C32 H322 SINGLE n 1.092 0.0100 0.987 0.0200 +JWP C32 H321 SINGLE n 1.092 0.0100 0.987 0.0200 +JWP N05 H051 SINGLE n 1.013 0.0120 0.876 0.0200 +JWP N23 H1 SINGLE n 1.013 0.0120 0.878 0.0200 +JWP O20 H201 SINGLE n 0.972 0.0180 0.846 0.0200 +JWP O24 H2 SINGLE n 0.972 0.0180 0.871 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -155,109 +219,110 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JWP C29 C28 S25 109.471 3.00 -JWP C29 C28 H281 108.686 1.50 -JWP C29 C28 H282 108.686 1.50 -JWP S25 C28 H281 108.289 1.63 -JWP S25 C28 H282 108.289 1.63 -JWP H281 C28 H282 107.717 1.50 -JWP C30 O31 C32 91.568 1.50 -JWP O31 C30 C29 91.882 1.99 -JWP O31 C30 H302 113.188 1.50 -JWP O31 C30 H301 113.188 1.50 -JWP C29 C30 H302 112.606 2.54 -JWP C29 C30 H301 112.606 2.54 -JWP H302 C30 H301 110.753 1.50 -JWP C04 C21 O22 120.878 1.50 -JWP C04 C21 N23 115.173 1.50 -JWP O22 C21 N23 123.949 1.50 -JWP C19 C18 C17 110.326 2.62 -JWP C19 C18 H181 109.101 1.50 -JWP C19 C18 H182 109.101 1.50 -JWP C17 C18 H181 109.115 1.50 -JWP C17 C18 H182 109.115 1.50 -JWP H181 C18 H182 107.947 1.50 -JWP C18 C17 C16 178.032 1.50 -JWP C17 C16 C15 180.000 3.00 -JWP C16 C15 C14 178.419 1.50 -JWP C15 C14 C11 176.997 1.60 -JWP C11 C12 C13 120.739 1.50 -JWP C11 C12 H121 119.678 1.50 -JWP C13 C12 H121 119.576 1.50 -JWP C14 C11 C12 120.744 1.50 -JWP C14 C11 C10 120.744 1.50 -JWP C12 C11 C10 118.511 1.50 -JWP C02 C01 H013 109.463 1.50 -JWP C02 C01 H012 109.463 1.50 -JWP C02 C01 H011 109.463 1.50 -JWP H013 C01 H012 109.433 1.50 -JWP H013 C01 H011 109.433 1.50 -JWP H012 C01 H011 109.433 1.50 -JWP S25 C02 C03 111.256 2.92 -JWP S25 C02 C04 111.256 2.92 -JWP S25 C02 C01 111.256 2.92 -JWP C03 C02 C04 109.736 1.93 -JWP C03 C02 C01 108.907 1.50 -JWP C04 C02 C01 109.736 1.93 -JWP C02 C03 H031 109.463 1.50 -JWP C02 C03 H032 109.463 1.50 -JWP C02 C03 H033 109.463 1.50 -JWP H031 C03 H032 109.433 1.50 -JWP H031 C03 H033 109.433 1.50 -JWP H032 C03 H033 109.433 1.50 -JWP N05 C04 C02 111.308 2.28 -JWP N05 C04 C21 110.342 2.62 -JWP N05 C04 H041 108.209 1.50 -JWP C02 C04 C21 111.511 2.91 -JWP C02 C04 H041 106.659 1.50 -JWP C21 C04 H041 108.061 1.50 -JWP C08 C06 O07 120.865 1.50 -JWP C08 C06 N05 116.740 1.50 -JWP O07 C06 N05 122.394 1.50 -JWP C13 C08 C09 118.961 1.50 -JWP C13 C08 C06 120.519 2.80 -JWP C09 C08 C06 120.519 2.80 -JWP C10 C09 C08 120.531 1.50 -JWP C10 C09 H091 119.637 1.50 -JWP C08 C09 H091 119.831 1.50 -JWP C11 C10 C09 120.739 1.50 -JWP C11 C10 H101 119.678 1.50 -JWP C09 C10 H101 119.576 1.50 -JWP C12 C13 C08 120.531 1.50 -JWP C12 C13 H131 119.637 1.50 -JWP C08 C13 H131 119.831 1.50 -JWP O20 C19 C18 112.505 3.00 -JWP O20 C19 H192 109.258 1.50 -JWP O20 C19 H191 109.258 1.50 -JWP C18 C19 H192 109.205 1.50 -JWP C18 C19 H191 109.205 1.50 -JWP H192 C19 H191 108.120 1.50 -JWP C30 C29 C32 89.015 2.00 -JWP C30 C29 C28 116.215 3.00 -JWP C30 C29 H291 112.606 2.54 -JWP C32 C29 C28 116.215 3.00 -JWP C32 C29 H291 112.606 2.54 -JWP C28 C29 H291 110.166 1.84 -JWP O31 C32 C29 91.882 1.99 -JWP O31 C32 H322 113.188 1.50 -JWP O31 C32 H321 113.188 1.50 -JWP C29 C32 H322 112.606 2.54 -JWP C29 C32 H321 112.606 2.54 -JWP H322 C32 H321 110.753 1.50 -JWP C06 N05 C04 121.852 1.50 -JWP C06 N05 H051 119.360 1.94 -JWP C04 N05 H051 118.788 1.91 -JWP C21 N23 O24 120.051 1.50 -JWP C21 N23 H1 122.120 2.48 -JWP O24 N23 H1 117.829 2.59 -JWP C19 O20 H201 108.576 2.78 -JWP N23 O24 H2 108.051 2.18 -JWP C28 S25 O26 108.092 1.50 -JWP C28 S25 O27 108.092 1.50 -JWP C28 S25 C02 106.430 3.00 -JWP O26 S25 O27 118.392 2.04 -JWP O26 S25 C02 104.582 2.45 -JWP O27 S25 C02 104.582 2.45 +JWP C29 C28 S25 110.662 2.96 +JWP C29 C28 H281 108.596 1.50 +JWP C29 C28 H282 108.596 1.50 +JWP S25 C28 H281 108.396 3.00 +JWP S25 C28 H282 108.396 3.00 +JWP H281 C28 H282 107.778 1.78 +JWP C30 O31 C32 91.198 1.50 +JWP O31 C30 C29 91.566 1.50 +JWP O31 C30 H302 113.055 1.78 +JWP O31 C30 H301 113.055 1.78 +JWP C29 C30 H302 113.362 1.50 +JWP C29 C30 H301 113.362 1.50 +JWP H302 C30 H301 110.812 1.50 +JWP C04 C21 O22 121.040 1.91 +JWP C04 C21 N23 115.232 1.50 +JWP O22 C21 N23 123.728 1.50 +JWP C19 C18 C17 111.951 1.50 +JWP C19 C18 H181 109.101 1.50 +JWP C19 C18 H182 109.101 1.50 +JWP C17 C18 H181 109.236 1.50 +JWP C17 C18 H182 109.236 1.50 +JWP H181 C18 H182 107.920 1.50 +JWP C18 C17 C16 180.000 3.00 +JWP C17 C16 C15 180.000 3.00 +JWP C16 C15 C14 180.000 3.00 +JWP C15 C14 C11 180.000 3.00 +JWP C11 C12 C13 120.682 1.50 +JWP C11 C12 H121 119.703 1.50 +JWP C13 C12 H121 119.614 1.50 +JWP C14 C11 C12 120.702 1.50 +JWP C14 C11 C10 120.702 1.50 +JWP C12 C11 C10 118.596 1.50 +JWP C02 C01 H013 109.547 1.50 +JWP C02 C01 H012 109.547 1.50 +JWP C02 C01 H011 109.547 1.50 +JWP H013 C01 H012 109.390 2.48 +JWP H013 C01 H011 109.390 2.48 +JWP H012 C01 H011 109.390 2.48 +JWP S25 C02 C03 108.465 3.00 +JWP S25 C02 C04 110.778 3.00 +JWP S25 C02 C01 108.465 3.00 +JWP C03 C02 C04 109.745 3.00 +JWP C03 C02 C01 108.633 2.27 +JWP C04 C02 C01 109.745 3.00 +JWP C02 C03 H031 109.547 1.50 +JWP C02 C03 H032 109.547 1.50 +JWP C02 C03 H033 109.547 1.50 +JWP H031 C03 H032 109.390 2.48 +JWP H031 C03 H033 109.390 2.48 +JWP H032 C03 H033 109.390 2.48 +JWP N05 C04 C02 111.258 3.00 +JWP N05 C04 C21 110.703 3.00 +JWP N05 C04 H041 108.164 1.50 +JWP C02 C04 C21 113.527 3.00 +JWP C02 C04 H041 107.027 3.00 +JWP C21 C04 H041 108.054 1.98 +JWP C08 C06 O07 120.984 1.50 +JWP C08 C06 N05 116.715 1.52 +JWP O07 C06 N05 122.301 1.57 +JWP C13 C08 C09 119.016 1.50 +JWP C13 C08 C06 120.492 3.00 +JWP C09 C08 C06 120.492 3.00 +JWP C10 C09 C08 120.512 1.50 +JWP C10 C09 H091 119.651 1.50 +JWP C08 C09 H091 119.837 1.50 +JWP C11 C10 C09 120.682 1.50 +JWP C11 C10 H101 119.703 1.50 +JWP C09 C10 H101 119.614 1.50 +JWP C12 C13 C08 120.512 1.50 +JWP C12 C13 H131 119.651 1.50 +JWP C08 C13 H131 119.837 1.50 +JWP O20 C19 C18 112.222 1.50 +JWP O20 C19 H192 109.258 1.50 +JWP O20 C19 H191 109.258 1.50 +JWP C18 C19 H192 109.205 1.50 +JWP C18 C19 H191 109.205 1.50 +JWP H192 C19 H191 108.018 1.50 +JWP C30 C29 C32 88.960 3.00 +JWP C30 C29 C28 116.068 3.00 +JWP C30 C29 H291 112.813 1.50 +JWP C32 C29 C28 116.068 3.00 +JWP C32 C29 H291 112.813 1.50 +JWP C28 C29 H291 109.610 3.00 +JWP O31 C32 C29 91.566 1.50 +JWP O31 C32 H322 113.055 1.78 +JWP O31 C32 H321 113.055 1.78 +JWP C29 C32 H322 113.362 1.50 +JWP C29 C32 H321 113.362 1.50 +JWP H322 C32 H321 110.812 1.50 +JWP C06 N05 C04 121.773 3.00 +JWP C06 N05 H051 119.404 3.00 +JWP C04 N05 H051 118.823 3.00 +JWP C21 N23 O24 119.607 1.50 +JWP C21 N23 H1 122.445 3.00 +JWP O24 N23 H1 117.948 3.00 +JWP C19 O20 H201 108.921 3.00 +JWP N23 O24 H2 108.689 1.73 +JWP C28 S25 O26 108.171 1.50 +JWP C28 S25 O27 108.171 1.50 +JWP C28 S25 C02 106.562 3.00 +JWP O26 S25 O27 118.359 3.00 +JWP O26 S25 C02 104.499 3.00 +JWP O27 S25 C02 104.499 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -268,34 +333,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JWP sp3_sp3_41 S25 C28 C29 C30 -60.000 10.0 3 -JWP sp3_sp3_49 C29 C28 S25 O26 180.000 10.0 3 -JWP const_sp2_sp2_6 C09 C10 C11 C14 180.000 5.0 2 -JWP sp3_sp3_85 H013 C01 C02 S25 180.000 10.0 3 -JWP sp3_sp3_70 S25 C02 C03 H031 60.000 10.0 3 -JWP sp3_sp3_76 S25 C02 C04 N05 180.000 10.0 3 -JWP sp3_sp3_60 C03 C02 S25 C28 60.000 10.0 3 -JWP sp2_sp3_1 C06 N05 C04 C02 0.000 10.0 6 -JWP sp2_sp2_3 O07 C06 C08 C13 0.000 5.0 2 -JWP sp2_sp2_7 O07 C06 N05 C04 0.000 5.0 2 -JWP const_15 C06 C08 C09 C10 180.000 10.0 2 -JWP const_19 C06 C08 C13 C12 180.000 10.0 2 -JWP const_sp2_sp2_9 C08 C09 C10 C11 0.000 5.0 2 -JWP sp3_sp3_1 C29 C30 O31 C32 60.000 10.0 3 -JWP sp3_sp3_37 C29 C32 O31 C30 180.000 10.0 3 -JWP sp3_sp3_22 C18 C19 O20 H201 180.000 10.0 3 -JWP sp3_sp3_16 C28 C29 C32 O31 -60.000 10.0 3 -JWP sp3_sp3_10 C28 C29 C30 O31 60.000 10.0 3 -JWP sp2_sp3_7 O22 C21 C04 N05 0.000 10.0 6 -JWP sp2_sp2_9 C04 C21 N23 O24 180.000 5.0 2 -JWP sp3_sp3_25 C17 C18 C19 O20 180.000 10.0 3 -JWP sp3_sp3_34 C16 C17 C18 C19 180.000 10.0 3 -JWP other_tor_1 C15 C16 C17 C18 180.000 10.0 1 -JWP other_tor_2 C14 C15 C16 C17 180.000 10.0 1 -JWP other_tor_3 C11 C14 C15 C16 180.000 10.0 1 -JWP other_tor_4 C15 C14 C11 C12 90.000 10.0 1 -JWP const_sp2_sp2_3 C14 C11 C12 C13 180.000 5.0 2 -JWP const_21 C11 C12 C13 C08 0.000 10.0 2 +JWP sp3_sp3_1 S25 C28 C29 C30 -60.000 10.0 3 +JWP sp3_sp3_2 C29 C28 S25 O26 180.000 10.0 3 +JWP const_0 C09 C10 C11 C14 180.000 0.0 1 +JWP sp3_sp3_3 H013 C01 C02 S25 180.000 10.0 3 +JWP sp3_sp3_4 S25 C02 C03 H031 60.000 10.0 3 +JWP sp3_sp3_5 S25 C02 C04 N05 180.000 10.0 3 +JWP sp3_sp3_6 C03 C02 S25 C28 60.000 10.0 3 +JWP sp2_sp3_1 C06 N05 C04 C02 0.000 20.0 6 +JWP sp2_sp2_1 O07 C06 C08 C13 0.000 5.0 2 +JWP sp2_sp2_2 O07 C06 N05 C04 0.000 5.0 2 +JWP const_1 C06 C08 C09 C10 180.000 0.0 1 +JWP const_2 C06 C08 C13 C12 180.000 0.0 1 +JWP const_3 C08 C09 C10 C11 0.000 0.0 1 +JWP sp3_sp3_7 C29 C30 O31 C32 60.000 10.0 3 +JWP sp3_sp3_8 C29 C32 O31 C30 180.000 10.0 3 +JWP sp3_sp3_9 C18 C19 O20 H201 180.000 10.0 3 +JWP sp3_sp3_10 C28 C29 C32 O31 -60.000 10.0 3 +JWP sp3_sp3_11 C28 C29 C30 O31 60.000 10.0 3 +JWP sp2_sp3_2 O22 C21 C04 N05 0.000 20.0 6 +JWP sp2_sp2_3 C04 C21 N23 O24 180.000 5.0 2 +JWP sp3_sp3_12 C17 C18 C19 O20 180.000 10.0 3 +JWP const_4 C14 C11 C12 C13 180.000 0.0 1 +JWP const_5 C11 C12 C13 C08 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -304,62 +365,81 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -JWP chir_1 C02 S25 C04 C03 both -JWP chir_2 C04 N05 C02 C21 negative -JWP chir_3 C29 C28 C30 C32 both -JWP chir_4 S25 O26 O27 C02 both +JWP chir_1 C04 N05 C02 C21 negative +JWP chir_2 C02 S25 C04 C03 both +JWP chir_3 C29 C28 C30 C32 both +JWP chir_4 S25 O26 O27 C02 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JWP plan-1 C06 0.020 -JWP plan-1 C08 0.020 -JWP plan-1 C09 0.020 -JWP plan-1 C10 0.020 -JWP plan-1 C11 0.020 -JWP plan-1 C12 0.020 -JWP plan-1 C13 0.020 -JWP plan-1 C14 0.020 -JWP plan-1 H091 0.020 -JWP plan-1 H101 0.020 -JWP plan-1 H121 0.020 -JWP plan-1 H131 0.020 -JWP plan-2 C04 0.020 -JWP plan-2 C21 0.020 -JWP plan-2 N23 0.020 -JWP plan-2 O22 0.020 -JWP plan-3 C06 0.020 -JWP plan-3 C08 0.020 -JWP plan-3 N05 0.020 -JWP plan-3 O07 0.020 -JWP plan-4 C04 0.020 -JWP plan-4 C06 0.020 -JWP plan-4 H051 0.020 -JWP plan-4 N05 0.020 -JWP plan-5 C21 0.020 -JWP plan-5 H1 0.020 -JWP plan-5 N23 0.020 -JWP plan-5 O24 0.020 +JWP plan-1 C06 0.020 +JWP plan-1 C08 0.020 +JWP plan-1 C09 0.020 +JWP plan-1 C10 0.020 +JWP plan-1 C11 0.020 +JWP plan-1 C12 0.020 +JWP plan-1 C13 0.020 +JWP plan-1 C14 0.020 +JWP plan-1 H091 0.020 +JWP plan-1 H101 0.020 +JWP plan-1 H121 0.020 +JWP plan-1 H131 0.020 +JWP plan-2 C04 0.020 +JWP plan-2 C21 0.020 +JWP plan-2 N23 0.020 +JWP plan-2 O22 0.020 +JWP plan-3 C06 0.020 +JWP plan-3 C08 0.020 +JWP plan-3 N05 0.020 +JWP plan-3 O07 0.020 +JWP plan-4 C04 0.020 +JWP plan-4 C06 0.020 +JWP plan-4 H051 0.020 +JWP plan-4 N05 0.020 +JWP plan-5 C21 0.020 +JWP plan-5 H1 0.020 +JWP plan-5 N23 0.020 +JWP plan-5 O24 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JWP ring-1 C12 YES +JWP ring-1 C11 YES +JWP ring-1 C08 YES +JWP ring-1 C09 YES +JWP ring-1 C10 YES +JWP ring-1 C13 YES +JWP ring-2 O31 NO +JWP ring-2 C30 NO +JWP ring-2 C29 NO +JWP ring-2 C32 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JWP SMILES ACDLabs 12.01 C(S(C(C)(C(C(=O)NO)NC(c1ccc(C#CC#CCCO)cc1)=O)C)(=O)=O)C2COC2 -JWP InChI InChI 1.03 InChI=1S/C22H26N2O7S/c1-22(2,32(29,30)15-17-13-31-14-17)19(21(27)24-28)23-20(26)18-10-8-16(9-11-18)7-5-3-4-6-12-25/h8-11,17,19,25,28H,6,12-15H2,1-2H3,(H,23,26)(H,24,27)/t19-/m0/s1 -JWP InChIKey InChI 1.03 HUQFNHQVVJRSBA-IBGZPJMESA-N -JWP SMILES_CANONICAL CACTVS 3.385 CC(C)([C@@H](NC(=O)c1ccc(cc1)C#CC#CCCO)C(=O)NO)[S](=O)(=O)CC2COC2 -JWP SMILES CACTVS 3.385 CC(C)([CH](NC(=O)c1ccc(cc1)C#CC#CCCO)C(=O)NO)[S](=O)(=O)CC2COC2 -JWP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC(C)([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CCCO)S(=O)(=O)CC2COC2 -JWP SMILES "OpenEye OEToolkits" 2.0.6 CC(C)(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CCCO)S(=O)(=O)CC2COC2 +JWP SMILES ACDLabs 12.01 "C(S(C(C)(C(C(=O)NO)NC(c1ccc(C#CC#CCCO)cc1)=O)C)(=O)=O)C2COC2" +JWP InChI InChI 1.03 "InChI=1S/C22H26N2O7S/c1-22(2,32(29,30)15-17-13-31-14-17)19(21(27)24-28)23-20(26)18-10-8-16(9-11-18)7-5-3-4-6-12-25/h8-11,17,19,25,28H,6,12-15H2,1-2H3,(H,23,26)(H,24,27)/t19-/m0/s1" +JWP InChIKey InChI 1.03 HUQFNHQVVJRSBA-IBGZPJMESA-N +JWP SMILES_CANONICAL CACTVS 3.385 "CC(C)([C@@H](NC(=O)c1ccc(cc1)C#CC#CCCO)C(=O)NO)[S](=O)(=O)CC2COC2" +JWP SMILES CACTVS 3.385 "CC(C)([CH](NC(=O)c1ccc(cc1)C#CC#CCCO)C(=O)NO)[S](=O)(=O)CC2COC2" +JWP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CCCO)S(=O)(=O)CC2COC2" +JWP SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CCCO)S(=O)(=O)CC2COC2" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JWP acedrg 243 "dictionary generator" -JWP acedrg_database 11 "data source" -JWP rdkit 2017.03.2 "Chemoinformatics tool" -JWP refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JWP acedrg 326 "dictionary generator" +JWP acedrg_database 12 "data source" +JWP rdkit 2023.03.3 "Chemoinformatics tool" +JWP servalcat 0.4.120 'optimization tool' diff --git a/j/JWV.cif b/j/JWV.cif index cedfe1fe1..2ae0a51f1 100644 --- a/j/JWV.cif +++ b/j/JWV.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,128 +7,184 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JWV JWV N-[(1S)-2-(hydroxyamino)-1-(3-methoxy-1,1-dioxo-1lambda~6~-thietan-3-yl)-2-oxoethyl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide NON-POLYMER 49 29 . -# +JWV JWV "N-[(1S)-2-(hydroxyamino)-1-(3-methoxy-1,1-dioxo-1lambda~6~-thietan-3-yl)-2-oxoethyl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide" NON-POLYMER 49 29 . + data_comp_JWV -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JWV C2 C CH2 0 -19.637 -18.983 -32.828 -JWV C1 C CH2 0 -19.136 -19.563 -34.083 -JWV O1 O OH1 0 -18.562 -20.851 -33.889 -JWV C3 C CSP 0 -18.533 -18.649 -31.913 -JWV C4 C CSP 0 -17.667 -18.364 -31.143 -JWV C5 C CSP 0 -16.663 -18.080 -30.251 -JWV C6 C CSP 0 -15.792 -17.857 -29.453 -JWV C7 C CR6 0 -14.774 -17.659 -28.458 -JWV C8 C CR16 0 -13.506 -18.231 -28.605 -JWV C9 C CR16 0 -12.528 -18.039 -27.643 -JWV C10 C CR6 0 -12.783 -17.272 -26.514 -JWV C11 C CR16 0 -14.043 -16.708 -26.355 -JWV C12 C CR16 0 -15.027 -16.892 -27.316 -JWV C13 C C 0 -11.707 -17.087 -25.479 -JWV O2 O O 0 -11.076 -18.061 -25.068 -JWV N1 N NH1 0 -11.498 -15.840 -25.028 -JWV C14 C CH1 0 -10.560 -15.506 -23.958 -JWV C15 C CT 0 -10.225 -14.014 -23.969 -JWV C16 C CH2 0 -9.263 -13.504 -22.872 -JWV S1 S S3 0 -10.586 -12.604 -22.018 -JWV C17 C CH2 0 -11.375 -13.055 -23.586 -JWV O3 O O 0 -10.315 -11.199 -21.897 -JWV O4 O O 0 -11.107 -13.307 -20.881 -JWV O5 O O2 0 -9.798 -13.691 -25.296 -JWV C18 C CH3 0 -8.505 -14.052 -25.799 -JWV C19 C C 0 -11.116 -16.010 -22.617 -JWV O6 O O 0 -12.321 -15.948 -22.376 -JWV N2 N NH1 0 -10.221 -16.498 -21.770 -JWV O7 O OH1 0 -10.622 -16.998 -20.537 -JWV H1 H H 0 -20.240 -19.626 -32.390 -JWV H2 H H 0 -20.152 -18.169 -33.029 -JWV H3 H H 0 -18.462 -18.965 -34.468 -JWV H4 H H 0 -19.877 -19.635 -34.721 -JWV H5 H H 0 -18.398 -21.190 -34.647 -JWV H6 H H 0 -13.314 -18.750 -29.366 -JWV H7 H H 0 -11.680 -18.431 -27.760 -JWV H8 H H 0 -14.229 -16.187 -25.593 -JWV H9 H H 0 -15.874 -16.499 -27.196 -JWV H10 H H 0 -11.946 -15.187 -25.404 -JWV H11 H H 0 -9.728 -16.009 -24.133 -JWV H12 H H 0 -8.879 -14.203 -22.303 -JWV H13 H H 0 -8.579 -12.878 -23.185 -JWV H14 H H 0 -12.241 -13.488 -23.440 -JWV H15 H H 0 -11.460 -12.271 -24.168 -JWV H18 H H 0 -8.433 -13.776 -26.727 -JWV H19 H H 0 -8.385 -15.013 -25.741 -JWV H20 H H 0 -7.814 -13.608 -25.280 -JWV H21 H H 0 -9.364 -16.520 -21.946 -JWV H22 H H 0 -10.776 -17.846 -20.629 +JWV C2 C1 C CH2 0 9.308 0.808 -1.018 +JWV C1 C2 C CH2 0 9.589 1.839 -2.027 +JWV O1 O1 O OH1 0 9.394 3.151 -1.521 +JWV C3 C3 C CSP 0 7.878 0.751 -0.669 +JWV C4 C4 C CSP 0 6.697 0.702 -0.388 +JWV C5 C5 C CSP 0 5.356 0.643 -0.081 +JWV C6 C6 C CSP 0 4.182 0.587 0.168 +JWV C7 C7 C CR6 0 2.774 0.514 0.437 +JWV C8 C8 C CR16 0 2.156 1.435 1.274 +JWV C9 C9 C CR16 0 0.799 1.363 1.524 +JWV C10 C10 C CR6 0 0.010 0.367 0.955 +JWV C11 C11 C CR16 0 0.639 -0.548 0.113 +JWV C12 C12 C CR16 0 1.991 -0.477 -0.141 +JWV C13 C13 C C 0 -1.472 0.371 1.284 +JWV O2 O2 O O 0 -1.936 1.277 1.987 +JWV N1 N1 N NH1 0 -2.263 -0.622 0.810 +JWV C14 C14 C CH1 0 -3.702 -0.784 1.005 +JWV C15 C15 C CT 0 -4.550 -0.663 -0.278 +JWV C16 C16 C CH2 0 -4.356 0.631 -1.112 +JWV S1 S1 S S3 0 -3.295 -0.247 -2.280 +JWV C17 C17 C CH2 0 -4.213 -1.581 -1.478 +JWV O3 O3 O O 0 -1.898 -0.208 -1.939 +JWV O4 O4 O O 0 -3.668 -0.040 -3.654 +JWV O5 O5 O O2 0 -5.902 -1.007 0.114 +JWV C18 C18 C CH3 0 -6.929 -0.146 0.667 +JWV C19 C19 C C 0 -3.898 -2.105 1.767 +JWV O6 O6 O O 0 -3.354 -3.143 1.366 +JWV N2 N2 N NH1 0 -4.663 -2.058 2.846 +JWV O7 O7 O OH1 0 -4.860 -3.210 3.599 +JWV H1 H1 H H 0 9.829 0.997 -0.211 +JWV H2 H2 H H 0 9.591 -0.064 -1.362 +JWV H3 H3 H H 0 9.003 1.701 -2.800 +JWV H4 H4 H H 0 10.516 1.746 -2.331 +JWV H5 H5 H H 0 9.567 3.709 -2.133 +JWV H6 H6 H H 0 2.667 2.117 1.676 +JWV H7 H7 H H 0 0.410 1.999 2.098 +JWV H8 H8 H H 0 0.139 -1.231 -0.294 +JWV H9 H9 H H 0 2.390 -1.112 -0.713 +JWV H10 H10 H H 0 -1.904 -1.270 0.358 +JWV H11 H11 H H 0 -3.994 -0.068 1.621 +JWV H12 H12 H H 0 -3.893 1.349 -0.627 +JWV H13 H13 H H 0 -5.184 0.969 -1.518 +JWV H14 H14 H H 0 -5.004 -1.872 -1.985 +JWV H15 H15 H H 0 -3.654 -2.351 -1.240 +JWV H18 H18 H H 0 -7.702 -0.678 0.904 +JWV H19 H19 H H 0 -7.187 0.517 0.010 +JWV H20 H20 H H 0 -6.590 0.299 1.457 +JWV H21 H21 H H 0 -5.080 -1.339 3.139 +JWV H22 H22 H H 0 -5.671 -3.200 3.917 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JWV C2 C(CHHO)(CC)(H)2 +JWV C1 C(CCHH)(OH)(H)2 +JWV O1 O(CCHH)(H) +JWV C3 C(CCHH)(CC) +JWV C4 C(CC)2 +JWV C5 C(CC[6a])(CC) +JWV C6 C(C[6a]C[6a]2)(CC) +JWV C7 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +JWV C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +JWV C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +JWV C10 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +JWV C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +JWV C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +JWV C13 C(C[6a]C[6a]2)(NCH)(O) +JWV O2 O(CC[6a]N) +JWV N1 N(CC[4]CH)(CC[6a]O)(H) +JWV C14 C(C[4]C[4]2O)(CNO)(NCH)(H) +JWV C15 C[4](C[4]S[4]HH)2(CCHN)(OC){2|O<1>} +JWV C16 C[4](C[4]C[4]CO)(S[4]C[4]OO)(H)2{2|H<1>} +JWV S1 S[4](C[4]C[4]HH)2(O)2{1|C<4>,1|O<2>} +JWV C17 C[4](C[4]C[4]CO)(S[4]C[4]OO)(H)2{2|H<1>} +JWV O3 O(S[4]C[4]2O) +JWV O4 O(S[4]C[4]2O) +JWV O5 O(C[4]C[4]2C)(CH3) +JWV C18 C(OC[4])(H)3 +JWV C19 C(CC[4]HN)(NHO)(O) +JWV O6 O(CCN) +JWV N2 N(CCO)(OH)(H) +JWV O7 O(NCH)(H) +JWV H1 H(CCCH) +JWV H2 H(CCCH) +JWV H3 H(CCHO) +JWV H4 H(CCHO) +JWV H5 H(OC) +JWV H6 H(C[6a]C[6a]2) +JWV H7 H(C[6a]C[6a]2) +JWV H8 H(C[6a]C[6a]2) +JWV H9 H(C[6a]C[6a]2) +JWV H10 H(NCC) +JWV H11 H(CC[4]CN) +JWV H12 H(C[4]C[4]S[4]H) +JWV H13 H(C[4]C[4]S[4]H) +JWV H14 H(C[4]C[4]S[4]H) +JWV H15 H(C[4]C[4]S[4]H) +JWV H18 H(CHHO) +JWV H19 H(CHHO) +JWV H20 H(CHHO) +JWV H21 H(NCO) +JWV H22 H(ON) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JWV C2 C1 SINGLE n 1.469 0.0200 1.469 0.0200 -JWV C2 C3 SINGLE n 1.472 0.0200 1.472 0.0200 -JWV C1 O1 SINGLE n 1.423 0.0200 1.423 0.0200 -JWV C3 C4 TRIPLE n 1.193 0.0100 1.193 0.0100 -JWV C4 C5 SINGLE n 1.373 0.0100 1.373 0.0100 -JWV C5 C6 TRIPLE n 1.202 0.0100 1.202 0.0100 -JWV C6 C7 SINGLE n 1.437 0.0100 1.437 0.0100 -JWV C7 C8 DOUBLE y 1.396 0.0100 1.396 0.0100 -JWV C7 C12 SINGLE y 1.396 0.0100 1.396 0.0100 -JWV C8 C9 SINGLE y 1.381 0.0100 1.381 0.0100 -JWV C9 C10 DOUBLE y 1.385 0.0100 1.385 0.0100 -JWV C10 C11 SINGLE y 1.385 0.0100 1.385 0.0100 -JWV C10 C13 SINGLE n 1.502 0.0100 1.502 0.0100 -JWV C11 C12 DOUBLE y 1.383 0.0120 1.383 0.0120 -JWV C13 O2 DOUBLE n 1.230 0.0114 1.230 0.0114 -JWV C13 N1 SINGLE n 1.336 0.0102 1.336 0.0102 -JWV N1 C14 SINGLE n 1.455 0.0100 1.455 0.0100 -JWV C14 C15 SINGLE n 1.517 0.0125 1.517 0.0125 -JWV C14 C19 SINGLE n 1.530 0.0122 1.530 0.0122 -JWV C15 C16 SINGLE n 1.540 0.0100 1.540 0.0100 -JWV C15 C17 SINGLE n 1.540 0.0100 1.540 0.0100 -JWV C15 O5 SINGLE n 1.419 0.0200 1.419 0.0200 -JWV C16 S1 SINGLE n 1.826 0.0200 1.826 0.0200 -JWV S1 C17 SINGLE n 1.826 0.0200 1.826 0.0200 -JWV S1 O3 DOUBLE n 1.435 0.0100 1.435 0.0100 -JWV S1 O4 DOUBLE n 1.435 0.0100 1.435 0.0100 -JWV O5 C18 SINGLE n 1.423 0.0198 1.423 0.0198 -JWV C19 O6 DOUBLE n 1.229 0.0102 1.229 0.0102 -JWV C19 N2 SINGLE n 1.322 0.0100 1.322 0.0100 -JWV N2 O7 SINGLE n 1.389 0.0110 1.389 0.0110 -JWV C2 H1 SINGLE n 1.089 0.0100 0.984 0.0100 -JWV C2 H2 SINGLE n 1.089 0.0100 0.984 0.0100 -JWV C1 H3 SINGLE n 1.089 0.0100 0.980 0.0168 -JWV C1 H4 SINGLE n 1.089 0.0100 0.980 0.0168 -JWV O1 H5 SINGLE n 0.970 0.0120 0.846 0.0200 -JWV C8 H6 SINGLE n 1.082 0.0130 0.941 0.0168 -JWV C9 H7 SINGLE n 1.082 0.0130 0.941 0.0168 -JWV C11 H8 SINGLE n 1.082 0.0130 0.941 0.0168 -JWV C12 H9 SINGLE n 1.082 0.0130 0.941 0.0168 -JWV N1 H10 SINGLE n 1.016 0.0100 0.874 0.0200 -JWV C14 H11 SINGLE n 1.089 0.0100 0.989 0.0198 -JWV C16 H12 SINGLE n 1.089 0.0100 0.980 0.0172 -JWV C16 H13 SINGLE n 1.089 0.0100 0.980 0.0172 -JWV C17 H14 SINGLE n 1.089 0.0100 0.980 0.0172 -JWV C17 H15 SINGLE n 1.089 0.0100 0.980 0.0172 -JWV C18 H18 SINGLE n 1.089 0.0100 0.971 0.0146 -JWV C18 H19 SINGLE n 1.089 0.0100 0.971 0.0146 -JWV C18 H20 SINGLE n 1.089 0.0100 0.971 0.0146 -JWV N2 H21 SINGLE n 1.016 0.0100 0.875 0.0200 -JWV O7 H22 SINGLE n 0.970 0.0120 0.867 0.0200 +JWV C2 C1 SINGLE n 1.469 0.0200 1.469 0.0200 +JWV C2 C3 SINGLE n 1.473 0.0100 1.473 0.0100 +JWV C1 O1 SINGLE n 1.420 0.0200 1.420 0.0200 +JWV C3 C4 TRIPLE n 1.215 0.0200 1.215 0.0200 +JWV C4 C5 SINGLE n 1.377 0.0100 1.377 0.0100 +JWV C5 C6 TRIPLE n 1.202 0.0177 1.202 0.0177 +JWV C6 C7 SINGLE n 1.436 0.0100 1.436 0.0100 +JWV C7 C8 DOUBLE y 1.393 0.0121 1.393 0.0121 +JWV C7 C12 SINGLE y 1.393 0.0121 1.393 0.0121 +JWV C8 C9 SINGLE y 1.381 0.0100 1.381 0.0100 +JWV C9 C10 DOUBLE y 1.386 0.0100 1.386 0.0100 +JWV C10 C11 SINGLE y 1.386 0.0100 1.386 0.0100 +JWV C10 C13 SINGLE n 1.501 0.0108 1.501 0.0108 +JWV C11 C12 DOUBLE y 1.378 0.0100 1.378 0.0100 +JWV C13 O2 DOUBLE n 1.230 0.0143 1.230 0.0143 +JWV C13 N1 SINGLE n 1.344 0.0100 1.344 0.0100 +JWV N1 C14 SINGLE n 1.453 0.0100 1.453 0.0100 +JWV C14 C15 SINGLE n 1.521 0.0127 1.521 0.0127 +JWV C14 C19 SINGLE n 1.528 0.0111 1.528 0.0111 +JWV C15 C16 SINGLE n 1.541 0.0100 1.541 0.0100 +JWV C15 C17 SINGLE n 1.541 0.0100 1.541 0.0100 +JWV C15 O5 SINGLE n 1.421 0.0200 1.421 0.0200 +JWV C16 S1 SINGLE n 1.818 0.0200 1.818 0.0200 +JWV S1 C17 SINGLE n 1.818 0.0200 1.818 0.0200 +JWV S1 O3 DOUBLE n 1.439 0.0100 1.439 0.0100 +JWV S1 O4 DOUBLE n 1.439 0.0100 1.439 0.0100 +JWV O5 C18 SINGLE n 1.426 0.0200 1.426 0.0200 +JWV C19 O6 DOUBLE n 1.235 0.0159 1.235 0.0159 +JWV C19 N2 SINGLE n 1.318 0.0100 1.318 0.0100 +JWV N2 O7 SINGLE n 1.389 0.0140 1.389 0.0140 +JWV C2 H1 SINGLE n 1.092 0.0100 0.979 0.0200 +JWV C2 H2 SINGLE n 1.092 0.0100 0.979 0.0200 +JWV C1 H3 SINGLE n 1.092 0.0100 0.980 0.0164 +JWV C1 H4 SINGLE n 1.092 0.0100 0.980 0.0164 +JWV O1 H5 SINGLE n 0.972 0.0180 0.846 0.0200 +JWV C8 H6 SINGLE n 1.085 0.0150 0.943 0.0163 +JWV C9 H7 SINGLE n 1.085 0.0150 0.942 0.0169 +JWV C11 H8 SINGLE n 1.085 0.0150 0.942 0.0169 +JWV C12 H9 SINGLE n 1.085 0.0150 0.943 0.0163 +JWV N1 H10 SINGLE n 1.013 0.0120 0.876 0.0200 +JWV C14 H11 SINGLE n 1.092 0.0100 0.991 0.0200 +JWV C16 H12 SINGLE n 1.092 0.0100 0.981 0.0164 +JWV C16 H13 SINGLE n 1.092 0.0100 0.981 0.0164 +JWV C17 H14 SINGLE n 1.092 0.0100 0.981 0.0164 +JWV C17 H15 SINGLE n 1.092 0.0100 0.981 0.0164 +JWV C18 H18 SINGLE n 1.092 0.0100 0.968 0.0164 +JWV C18 H19 SINGLE n 1.092 0.0100 0.968 0.0164 +JWV C18 H20 SINGLE n 1.092 0.0100 0.968 0.0164 +JWV N2 H21 SINGLE n 1.013 0.0120 0.878 0.0200 +JWV O7 H22 SINGLE n 0.972 0.0180 0.871 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -137,91 +192,92 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JWV C1 C2 C3 110.326 2.62 -JWV C1 C2 H1 109.101 1.50 -JWV C1 C2 H2 109.101 1.50 -JWV C3 C2 H1 109.115 1.50 -JWV C3 C2 H2 109.115 1.50 -JWV H1 C2 H2 107.947 1.50 -JWV C2 C1 O1 112.505 3.00 -JWV C2 C1 H3 109.205 1.50 -JWV C2 C1 H4 109.205 1.50 -JWV O1 C1 H3 109.258 1.50 -JWV O1 C1 H4 109.258 1.50 -JWV H3 C1 H4 108.120 1.50 -JWV C1 O1 H5 108.576 2.78 -JWV C2 C3 C4 178.032 1.50 -JWV C3 C4 C5 180.000 3.00 -JWV C4 C5 C6 178.419 1.50 -JWV C5 C6 C7 176.997 1.60 -JWV C6 C7 C8 120.744 1.50 -JWV C6 C7 C12 120.744 1.50 -JWV C8 C7 C12 118.511 1.50 -JWV C7 C8 C9 120.739 1.50 -JWV C7 C8 H6 119.678 1.50 -JWV C9 C8 H6 119.576 1.50 -JWV C8 C9 C10 120.531 1.50 -JWV C8 C9 H7 119.637 1.50 -JWV C10 C9 H7 119.831 1.50 -JWV C9 C10 C11 118.961 1.50 -JWV C9 C10 C13 120.519 2.80 -JWV C11 C10 C13 120.519 2.80 -JWV C10 C11 C12 120.531 1.50 -JWV C10 C11 H8 119.831 1.50 -JWV C12 C11 H8 119.637 1.50 -JWV C7 C12 C11 120.739 1.50 -JWV C7 C12 H9 119.678 1.50 -JWV C11 C12 H9 119.576 1.50 -JWV C10 C13 O2 120.892 1.50 -JWV C10 C13 N1 116.567 1.50 -JWV O2 C13 N1 122.541 1.50 -JWV C13 N1 C14 122.618 2.50 -JWV C13 N1 H10 118.547 1.99 -JWV C14 N1 H10 118.834 1.91 -JWV N1 C14 C15 110.662 1.50 -JWV N1 C14 C19 111.216 2.49 -JWV N1 C14 H11 108.169 1.50 -JWV C15 C14 C19 112.266 2.86 -JWV C15 C14 H11 109.263 1.50 -JWV C19 C14 H11 107.980 1.50 -JWV C14 C15 C16 116.215 3.00 -JWV C14 C15 C17 116.215 3.00 -JWV C14 C15 O5 108.230 2.12 -JWV C16 C15 C17 89.015 2.00 -JWV C16 C15 O5 114.801 3.00 -JWV C17 C15 O5 114.801 3.00 -JWV C15 C16 S1 89.736 1.50 -JWV C15 C16 H12 113.661 1.50 -JWV C15 C16 H13 113.661 1.50 -JWV S1 C16 H12 107.843 3.00 -JWV S1 C16 H13 107.843 3.00 -JWV H12 C16 H13 110.546 1.50 -JWV C16 S1 C17 82.922 3.00 -JWV C16 S1 O3 112.470 2.02 -JWV C16 S1 O4 112.470 2.02 -JWV C17 S1 O3 112.470 2.02 -JWV C17 S1 O4 112.470 2.02 -JWV O3 S1 O4 118.293 1.50 -JWV C15 C17 S1 89.736 1.50 -JWV C15 C17 H14 113.661 1.50 -JWV C15 C17 H15 113.661 1.50 -JWV S1 C17 H14 107.843 3.00 -JWV S1 C17 H15 107.843 3.00 -JWV H14 C17 H15 110.546 1.50 -JWV C15 O5 C18 114.955 3.00 -JWV O5 C18 H18 109.520 1.50 -JWV O5 C18 H19 109.520 1.50 -JWV O5 C18 H20 109.520 1.50 -JWV H18 C18 H19 109.427 1.50 -JWV H18 C18 H20 109.427 1.50 -JWV H19 C18 H20 109.427 1.50 -JWV C14 C19 O6 120.879 1.50 -JWV C14 C19 N2 115.172 1.50 -JWV O6 C19 N2 123.948 1.50 -JWV C19 N2 O7 120.051 1.50 -JWV C19 N2 H21 122.120 2.48 -JWV O7 N2 H21 117.829 2.59 -JWV N2 O7 H22 108.051 2.18 +JWV C1 C2 C3 111.951 1.50 +JWV C1 C2 H1 109.101 1.50 +JWV C1 C2 H2 109.101 1.50 +JWV C3 C2 H1 109.236 1.50 +JWV C3 C2 H2 109.236 1.50 +JWV H1 C2 H2 107.920 1.50 +JWV C2 C1 O1 112.222 1.50 +JWV C2 C1 H3 109.205 1.50 +JWV C2 C1 H4 109.205 1.50 +JWV O1 C1 H3 109.258 1.50 +JWV O1 C1 H4 109.258 1.50 +JWV H3 C1 H4 108.018 1.50 +JWV C1 O1 H5 108.921 3.00 +JWV C2 C3 C4 180.000 3.00 +JWV C3 C4 C5 180.000 3.00 +JWV C4 C5 C6 180.000 3.00 +JWV C5 C6 C7 180.000 3.00 +JWV C6 C7 C8 120.702 1.50 +JWV C6 C7 C12 120.702 1.50 +JWV C8 C7 C12 118.596 1.50 +JWV C7 C8 C9 120.682 1.50 +JWV C7 C8 H6 119.703 1.50 +JWV C9 C8 H6 119.614 1.50 +JWV C8 C9 C10 120.512 1.50 +JWV C8 C9 H7 119.651 1.50 +JWV C10 C9 H7 119.837 1.50 +JWV C9 C10 C11 119.016 1.50 +JWV C9 C10 C13 120.492 3.00 +JWV C11 C10 C13 120.492 3.00 +JWV C10 C11 C12 120.512 1.50 +JWV C10 C11 H8 119.837 1.50 +JWV C12 C11 H8 119.651 1.50 +JWV C7 C12 C11 120.682 1.50 +JWV C7 C12 H9 119.703 1.50 +JWV C11 C12 H9 119.614 1.50 +JWV C10 C13 O2 120.866 1.50 +JWV C10 C13 N1 116.563 1.82 +JWV O2 C13 N1 122.571 1.50 +JWV C13 N1 C14 122.398 3.00 +JWV C13 N1 H10 118.834 3.00 +JWV C14 N1 H10 118.768 3.00 +JWV N1 C14 C15 111.772 2.80 +JWV N1 C14 C19 111.115 3.00 +JWV N1 C14 H11 108.137 1.50 +JWV C15 C14 C19 113.512 3.00 +JWV C15 C14 H11 109.240 1.50 +JWV C19 C14 H11 107.928 2.09 +JWV C14 C15 C16 116.068 3.00 +JWV C14 C15 C17 116.068 3.00 +JWV C14 C15 O5 108.403 3.00 +JWV C16 C15 C17 89.002 1.78 +JWV C16 C15 O5 114.361 3.00 +JWV C17 C15 O5 114.361 3.00 +JWV C15 C16 S1 89.082 1.50 +JWV C15 C16 H12 113.654 1.50 +JWV C15 C16 H13 113.654 1.50 +JWV S1 C16 H12 113.777 1.50 +JWV S1 C16 H13 113.777 1.50 +JWV H12 C16 H13 111.008 1.50 +JWV C16 S1 C17 82.825 3.00 +JWV C16 S1 O3 113.406 3.00 +JWV C16 S1 O4 113.406 3.00 +JWV C17 S1 O3 113.406 3.00 +JWV C17 S1 O4 113.406 3.00 +JWV O3 S1 O4 118.308 1.77 +JWV C15 C17 S1 89.082 1.50 +JWV C15 C17 H14 113.654 1.50 +JWV C15 C17 H15 113.654 1.50 +JWV S1 C17 H14 113.777 1.50 +JWV S1 C17 H15 113.777 1.50 +JWV H14 C17 H15 111.008 1.50 +JWV C15 O5 C18 115.031 3.00 +JWV O5 C18 H18 109.511 1.50 +JWV O5 C18 H19 109.511 1.50 +JWV O5 C18 H20 109.511 1.50 +JWV H18 C18 H19 109.421 1.50 +JWV H18 C18 H20 109.421 1.50 +JWV H19 C18 H20 109.421 1.50 +JWV C14 C19 O6 121.035 2.05 +JWV C14 C19 N2 115.234 1.50 +JWV O6 C19 N2 123.731 1.50 +JWV C19 N2 O7 119.607 1.50 +JWV C19 N2 H21 122.445 3.00 +JWV O7 N2 H21 117.948 3.00 +JWV N2 O7 H22 108.689 1.73 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -232,31 +288,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JWV sp3_sp3_28 O1 C1 C2 C3 180.000 10.0 3 -JWV sp3_sp3_37 C4 C3 C2 C1 180.000 10.0 3 -JWV const_15 C13 C10 C11 C12 180.000 10.0 2 -JWV sp2_sp2_2 C9 C10 C13 O2 0.000 5.0 2 -JWV const_17 C10 C11 C12 C7 0.000 10.0 2 -JWV sp2_sp2_7 O2 C13 N1 C14 0.000 5.0 2 -JWV sp2_sp3_2 C13 N1 C14 C19 120.000 10.0 6 -JWV sp3_sp3_43 N1 C14 C15 O5 180.000 10.0 3 -JWV sp2_sp3_7 O6 C19 C14 N1 0.000 10.0 6 -JWV sp3_sp3_4 C14 C15 C16 S1 -60.000 10.0 3 -JWV sp3_sp3_58 C14 C15 C17 S1 -60.000 10.0 3 -JWV sp3_sp3_63 C14 C15 O5 C18 -60.000 10.0 3 -JWV sp3_sp3_12 C15 C16 S1 O3 180.000 10.0 3 -JWV sp3_sp3_20 C15 C17 S1 O3 180.000 10.0 3 -JWV sp3_sp3_40 C2 C1 O1 H5 180.000 10.0 3 -JWV sp3_sp3_64 H18 C18 O5 C15 180.000 10.0 3 -JWV sp2_sp2_9 C14 C19 N2 O7 180.000 5.0 2 -JWV other_tor_1 C2 C3 C4 C5 180.000 10.0 1 -JWV other_tor_2 C3 C4 C5 C6 180.000 10.0 1 -JWV other_tor_3 C4 C5 C6 C7 180.000 10.0 1 -JWV other_tor_4 C5 C6 C7 C8 90.000 10.0 1 -JWV const_22 C11 C12 C7 C6 180.000 10.0 2 -JWV const_sp2_sp2_3 C6 C7 C8 C9 180.000 5.0 2 -JWV const_sp2_sp2_5 C7 C8 C9 C10 0.000 5.0 2 -JWV const_11 C13 C10 C9 C8 180.000 10.0 2 +JWV sp3_sp3_1 O1 C1 C2 C3 180.000 10.0 3 +JWV const_0 C13 C10 C11 C12 180.000 0.0 1 +JWV sp2_sp2_1 C9 C10 C13 O2 0.000 5.0 2 +JWV const_1 C10 C11 C12 C7 0.000 0.0 1 +JWV sp2_sp2_2 O2 C13 N1 C14 0.000 5.0 2 +JWV sp2_sp3_1 C13 N1 C14 C19 120.000 20.0 6 +JWV sp3_sp3_2 N1 C14 C15 O5 180.000 10.0 3 +JWV sp2_sp3_2 O6 C19 C14 N1 0.000 20.0 6 +JWV sp3_sp3_3 C14 C15 C16 S1 -60.000 10.0 3 +JWV sp3_sp3_4 C14 C15 C17 S1 -60.000 10.0 3 +JWV sp3_sp3_5 C14 C15 O5 C18 -60.000 10.0 3 +JWV sp3_sp3_6 C15 C16 S1 O3 180.000 10.0 3 +JWV sp3_sp3_7 C15 C17 S1 O3 180.000 10.0 3 +JWV sp3_sp3_8 C2 C1 O1 H5 180.000 10.0 3 +JWV sp3_sp3_9 H18 C18 O5 C15 180.000 10.0 3 +JWV sp2_sp2_3 C14 C19 N2 O7 180.000 5.0 2 +JWV const_2 C11 C12 C7 C6 180.000 0.0 1 +JWV const_3 C6 C7 C8 C9 180.000 0.0 1 +JWV const_4 C7 C8 C9 C10 0.000 0.0 1 +JWV const_5 C13 C10 C9 C8 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -265,61 +317,80 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -JWV chir_1 C14 N1 C19 C15 positive -JWV chir_2 C15 O5 C16 C17 both -JWV chir_3 S1 O3 O4 C16 both +JWV chir_1 C14 N1 C19 C15 positive +JWV chir_2 C15 O5 C16 C17 both +JWV chir_3 S1 O3 O4 C16 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JWV plan-1 C10 0.020 -JWV plan-1 C11 0.020 -JWV plan-1 C12 0.020 -JWV plan-1 C13 0.020 -JWV plan-1 C6 0.020 -JWV plan-1 C7 0.020 -JWV plan-1 C8 0.020 -JWV plan-1 C9 0.020 -JWV plan-1 H6 0.020 -JWV plan-1 H7 0.020 -JWV plan-1 H8 0.020 -JWV plan-1 H9 0.020 -JWV plan-2 C10 0.020 -JWV plan-2 C13 0.020 -JWV plan-2 N1 0.020 -JWV plan-2 O2 0.020 -JWV plan-3 C13 0.020 -JWV plan-3 C14 0.020 -JWV plan-3 H10 0.020 -JWV plan-3 N1 0.020 -JWV plan-4 C14 0.020 -JWV plan-4 C19 0.020 -JWV plan-4 N2 0.020 -JWV plan-4 O6 0.020 -JWV plan-5 C19 0.020 -JWV plan-5 H21 0.020 -JWV plan-5 N2 0.020 -JWV plan-5 O7 0.020 +JWV plan-1 C10 0.020 +JWV plan-1 C11 0.020 +JWV plan-1 C12 0.020 +JWV plan-1 C13 0.020 +JWV plan-1 C6 0.020 +JWV plan-1 C7 0.020 +JWV plan-1 C8 0.020 +JWV plan-1 C9 0.020 +JWV plan-1 H6 0.020 +JWV plan-1 H7 0.020 +JWV plan-1 H8 0.020 +JWV plan-1 H9 0.020 +JWV plan-2 C10 0.020 +JWV plan-2 C13 0.020 +JWV plan-2 N1 0.020 +JWV plan-2 O2 0.020 +JWV plan-3 C13 0.020 +JWV plan-3 C14 0.020 +JWV plan-3 H10 0.020 +JWV plan-3 N1 0.020 +JWV plan-4 C14 0.020 +JWV plan-4 C19 0.020 +JWV plan-4 N2 0.020 +JWV plan-4 O6 0.020 +JWV plan-5 C19 0.020 +JWV plan-5 H21 0.020 +JWV plan-5 N2 0.020 +JWV plan-5 O7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JWV ring-1 C7 YES +JWV ring-1 C8 YES +JWV ring-1 C9 YES +JWV ring-1 C10 YES +JWV ring-1 C11 YES +JWV ring-1 C12 YES +JWV ring-2 C15 NO +JWV ring-2 C16 NO +JWV ring-2 S1 NO +JWV ring-2 C17 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JWV SMILES ACDLabs 12.01 C(CO)C#CC#Cc1ccc(cc1)C(=O)NC(C2(CS(C2)(=O)=O)OC)C(=O)NO -JWV InChI InChI 1.03 InChI=1S/C19H20N2O7S/c1-28-19(12-29(26,27)13-19)16(18(24)21-25)20-17(23)15-9-7-14(8-10-15)6-4-2-3-5-11-22/h7-10,16,22,25H,5,11-13H2,1H3,(H,20,23)(H,21,24)/t16-/m1/s1 -JWV InChIKey InChI 1.03 QVQHZORAUGAARX-MRXNPFEDSA-N -JWV SMILES_CANONICAL CACTVS 3.385 COC1(C[S](=O)(=O)C1)[C@H](NC(=O)c2ccc(cc2)C#CC#CCCO)C(=O)NO -JWV SMILES CACTVS 3.385 COC1(C[S](=O)(=O)C1)[CH](NC(=O)c2ccc(cc2)C#CC#CCCO)C(=O)NO -JWV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 COC1(CS(=O)(=O)C1)[C@@H](C(=O)NO)NC(=O)c2ccc(cc2)C#CC#CCCO -JWV SMILES "OpenEye OEToolkits" 2.0.6 COC1(CS(=O)(=O)C1)C(C(=O)NO)NC(=O)c2ccc(cc2)C#CC#CCCO +JWV SMILES ACDLabs 12.01 "C(CO)C#CC#Cc1ccc(cc1)C(=O)NC(C2(CS(C2)(=O)=O)OC)C(=O)NO" +JWV InChI InChI 1.03 "InChI=1S/C19H20N2O7S/c1-28-19(12-29(26,27)13-19)16(18(24)21-25)20-17(23)15-9-7-14(8-10-15)6-4-2-3-5-11-22/h7-10,16,22,25H,5,11-13H2,1H3,(H,20,23)(H,21,24)/t16-/m1/s1" +JWV InChIKey InChI 1.03 QVQHZORAUGAARX-MRXNPFEDSA-N +JWV SMILES_CANONICAL CACTVS 3.385 "COC1(C[S](=O)(=O)C1)[C@H](NC(=O)c2ccc(cc2)C#CC#CCCO)C(=O)NO" +JWV SMILES CACTVS 3.385 "COC1(C[S](=O)(=O)C1)[CH](NC(=O)c2ccc(cc2)C#CC#CCCO)C(=O)NO" +JWV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC1(CS(=O)(=O)C1)[C@@H](C(=O)NO)NC(=O)c2ccc(cc2)C#CC#CCCO" +JWV SMILES "OpenEye OEToolkits" 2.0.6 "COC1(CS(=O)(=O)C1)C(C(=O)NO)NC(=O)c2ccc(cc2)C#CC#CCCO" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JWV acedrg 243 "dictionary generator" -JWV acedrg_database 11 "data source" -JWV rdkit 2017.03.2 "Chemoinformatics tool" -JWV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JWV acedrg 326 "dictionary generator" +JWV acedrg_database 12 "data source" +JWV rdkit 2023.03.3 "Chemoinformatics tool" +JWV servalcat 0.4.120 'optimization tool' diff --git a/j/JX2.cif b/j/JX2.cif index 5bd94045b..61afcb658 100644 --- a/j/JX2.cif +++ b/j/JX2.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,173 +7,250 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JX2 JX2 3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(furan-2-ylmethyl)prop-2-ynamide NON-POLYMER 70 37 . -# +JX2 JX2 "3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(furan-2-ylmethyl)prop-2-ynamide" NON-POLYMER 70 37 . + data_comp_JX2 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JX2 C1 C CH3 0 -39.874 53.965 -130.173 -JX2 N2 N NRD6 0 -39.130 49.087 -124.655 -JX2 C3 C CR16 0 -39.124 51.469 -128.784 -JX2 C5 C CR6 0 -39.428 50.267 -126.704 -JX2 C6 C CR16 0 -39.756 51.473 -126.075 -JX2 C7 C CR6 0 -39.777 52.674 -126.790 -JX2 C9 C CSP 0 -40.307 54.919 -125.528 -JX2 C10 C C 0 -40.424 56.152 -124.830 -JX2 C11 C CH2 0 -41.135 57.312 -122.763 -JX2 C12 C CR5 0 -40.368 57.299 -121.493 -JX2 C13 C CR15 0 -40.300 58.174 -120.477 -JX2 C14 C CR15 0 -39.396 57.636 -119.520 -JX2 C15 C CR15 0 -38.964 56.439 -120.033 -JX2 C16 C CR6 0 -39.400 48.996 -125.915 -JX2 C17 C CH1 0 -38.567 48.149 -122.524 -JX2 C18 C CH2 0 -39.386 49.128 -121.684 -JX2 C19 C CH2 0 -39.119 49.082 -120.181 -JX2 C2 C CR6 0 -39.459 52.671 -128.168 -JX2 C20 C CH2 0 -37.676 49.289 -119.785 -JX2 C21 C CH2 0 -36.774 48.106 -120.062 -JX2 C22 C CH2 0 -36.196 48.043 -121.463 -JX2 C23 C CH2 0 -37.084 48.520 -122.613 -JX2 C24 C CR6 0 -39.728 46.750 -124.271 -JX2 C25 C CH1 0 -40.410 46.728 -125.616 -JX2 C26 C CH2 0 -40.597 45.327 -126.215 -JX2 C27 C CR16 0 -39.336 44.794 -126.801 -JX2 C28 C CR16 0 -38.339 45.556 -127.200 -JX2 C29 C CH2 0 -38.324 47.042 -127.078 -JX2 C30 C CH1 0 -39.647 47.653 -126.593 -JX2 C4 C CR16 0 -39.109 50.288 -128.060 -JX2 C8 C CSP 0 -40.112 53.898 -126.118 -JX2 N1 N NH1 0 -40.953 56.119 -123.585 -JX2 N3 N NR6 0 -39.172 47.968 -123.872 -JX2 O1 O O2 0 -39.491 53.890 -128.800 -JX2 O2 O O 0 -40.030 57.164 -125.404 -JX2 O3 O O2 0 -39.557 56.223 -121.248 -JX2 O4 O O 0 -39.688 45.763 -123.553 -JX2 H1 H H 0 -40.675 53.435 -130.317 -JX2 H2 H H 0 -39.154 53.622 -130.727 -JX2 H3 H H 0 -40.051 54.890 -130.408 -JX2 H4 H H 0 -38.909 51.453 -129.700 -JX2 H5 H H 0 -39.970 51.481 -125.154 -JX2 H6 H H 0 -40.880 58.112 -123.275 -JX2 H7 H H 0 -42.092 57.398 -122.545 -JX2 H8 H H 0 -40.770 58.999 -120.412 -JX2 H9 H H 0 -39.145 58.021 -118.702 -JX2 H10 H H 0 -38.358 55.849 -119.627 -JX2 H11 H H 0 -38.603 47.294 -122.048 -JX2 H12 H H 0 -39.209 50.038 -122.003 -JX2 H13 H H 0 -40.338 48.945 -121.834 -JX2 H14 H H 0 -39.420 48.214 -119.839 -JX2 H15 H H 0 -39.664 49.775 -119.750 -JX2 H16 H H 0 -37.642 49.488 -118.825 -JX2 H17 H H 0 -37.327 50.072 -120.261 -JX2 H18 H H 0 -37.278 47.281 -119.897 -JX2 H19 H H 0 -36.030 48.127 -119.422 -JX2 H20 H H 0 -35.940 47.114 -121.646 -JX2 H21 H H 0 -35.373 48.578 -121.478 -JX2 H22 H H 0 -37.012 49.497 -122.671 -JX2 H23 H H 0 -36.723 48.153 -123.449 -JX2 H24 H H 0 -41.311 47.113 -125.502 -JX2 H25 H H 0 -40.921 44.715 -125.523 -JX2 H26 H H 0 -41.282 45.371 -126.914 -JX2 H27 H H 0 -39.256 43.842 -126.888 -JX2 H28 H H 0 -37.571 45.140 -127.595 -JX2 H29 H H 0 -38.104 47.425 -127.950 -JX2 H30 H H 0 -37.611 47.299 -126.456 -JX2 H31 H H 0 -40.227 47.810 -127.377 -JX2 H32 H H 0 -38.886 49.492 -128.499 -JX2 H33 H H 0 -41.199 55.347 -123.257 +JX2 C1 C1 C CH3 0 -40.814 54.912 -129.288 +JX2 N2 N1 N N20 0 -39.133 48.989 -124.905 +JX2 C3 C2 C CR16 0 -40.181 51.990 -128.529 +JX2 C5 C3 C CR6 0 -39.803 50.461 -126.683 +JX2 C6 C4 C CR16 0 -39.988 51.532 -125.802 +JX2 C7 C5 C CR6 0 -40.250 52.812 -126.272 +JX2 C9 C6 C CSP 0 -40.573 54.816 -124.605 +JX2 C10 C7 C C 0 -40.762 55.933 -123.694 +JX2 C11 C8 C CH2 0 -41.585 56.636 -121.460 +JX2 C12 C9 C CR5 0 -40.365 57.142 -120.788 +JX2 C13 C10 C CR15 0 -39.700 58.307 -120.855 +JX2 C14 C11 C CR15 0 -38.589 58.203 -119.968 +JX2 C15 C12 C CR15 0 -38.660 56.949 -119.411 +JX2 C16 C13 C CR6 0 -39.538 49.086 -126.131 +JX2 C17 C14 C CH1 0 -38.342 47.875 -122.889 +JX2 C18 C15 C CH2 0 -39.233 48.608 -121.839 +JX2 C19 C16 C CH2 0 -38.982 48.366 -120.359 +JX2 C2 C17 C CR6 0 -40.347 53.054 -127.649 +JX2 C20 C18 C CH2 0 -37.623 48.715 -119.747 +JX2 C21 C19 C CH2 0 -36.393 48.012 -120.331 +JX2 C22 C20 C CH2 0 -35.952 48.432 -121.737 +JX2 C23 C21 C CH2 0 -36.820 48.223 -122.978 +JX2 C24 C22 C CR6 0 -39.424 46.553 -124.772 +JX2 C25 C23 C CH1 0 -40.152 46.615 -126.112 +JX2 C26 C24 C CH2 0 -40.165 45.311 -126.929 +JX2 C27 C25 C CR16 0 -38.899 45.097 -127.697 +JX2 C28 C26 C CR16 0 -38.077 46.071 -128.051 +JX2 C29 C27 C CH2 0 -38.266 47.504 -127.666 +JX2 C30 C28 C CH1 0 -39.634 47.803 -126.974 +JX2 C4 C29 C CR16 0 -39.925 50.720 -128.048 +JX2 C8 C30 C CSP 0 -40.424 53.900 -125.357 +JX2 N1 N2 N NH1 0 -41.318 55.642 -122.494 +JX2 N3 N3 N NH0 0 -38.983 47.777 -124.233 +JX2 O1 O1 O O 0 -40.614 54.357 -127.984 +JX2 O2 O2 O O 0 -40.414 57.059 -124.051 +JX2 O3 O3 O O 0 -39.752 56.288 -119.911 +JX2 O4 O4 O O 0 -39.272 45.485 -124.193 +JX2 H1 H1 H H 0 -40.018 54.769 -129.826 +JX2 H2 H2 H H 0 -40.985 55.865 -129.211 +JX2 H3 H3 H H 0 -41.573 54.479 -129.711 +JX2 H4 H4 H H 0 -40.241 52.127 -129.458 +JX2 H5 H5 H H 0 -39.926 51.391 -124.871 +JX2 H6 H6 H H 0 -42.175 56.235 -120.788 +JX2 H7 H7 H H 0 -42.058 57.390 -121.869 +JX2 H8 H8 H H 0 -39.928 59.053 -121.390 +JX2 H9 H9 H H 0 -37.938 58.860 -119.797 +JX2 H10 H10 H H 0 -38.062 56.584 -118.783 +JX2 H11 H11 H H 0 -38.294 46.958 -122.513 +JX2 H12 H12 H H 0 -40.168 48.372 -122.019 +JX2 H13 H13 H H 0 -39.150 49.573 -121.995 +JX2 H14 H14 H H 0 -39.153 47.412 -120.200 +JX2 H15 H15 H H 0 -39.673 48.865 -119.873 +JX2 H16 H16 H H 0 -37.491 49.685 -119.826 +JX2 H17 H17 H H 0 -37.661 48.512 -118.787 +JX2 H18 H18 H H 0 -35.639 48.160 -119.719 +JX2 H19 H19 H H 0 -36.565 47.045 -120.339 +JX2 H20 H20 H H 0 -35.752 49.393 -121.712 +JX2 H21 H21 H H 0 -35.103 47.977 -121.930 +JX2 H22 H22 H H 0 -36.741 49.041 -123.514 +JX2 H23 H23 H H 0 -36.392 47.512 -123.502 +JX2 H24 H24 H H 0 -41.095 46.817 -125.893 +JX2 H25 H25 H H 0 -40.312 44.545 -126.326 +JX2 H26 H26 H H 0 -40.922 45.339 -127.562 +JX2 H27 H27 H H 0 -38.676 44.198 -127.946 +JX2 H28 H28 H H 0 -37.313 45.851 -128.586 +JX2 H29 H29 H H 0 -38.192 48.064 -128.475 +JX2 H30 H30 H H 0 -37.536 47.767 -127.054 +JX2 H31 H31 H H 0 -40.311 47.945 -127.683 +JX2 H32 H32 H H 0 -39.807 50.026 -128.668 +JX2 H33 H33 H H 0 -41.528 54.811 -122.332 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JX2 C1 C(OC[6a])(H)3 +JX2 N2 N[6](C[6]C[6,6]C[6a])(N[6]C[6]C){1|H<1>,1|O<1>,2|C<3>,2|C<4>} +JX2 C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,2|C<3>} +JX2 C5 C[6a](C[6]C[6,6]N[6])(C[6a]C[6a]H)2{1|C<2>,1|C<3>,1|N<3>,2|C<4>,2|H<1>} +JX2 C6 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +JX2 C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC){1|H<1>,2|C<3>} +JX2 C9 C(CC[6a])(CNO) +JX2 C10 C(NCH)(CC)(O) +JX2 C11 C(C[5a]C[5a]O[5a])(NCH)(H)2 +JX2 C12 C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>} +JX2 C13 C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>} +JX2 C14 C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>} +JX2 C15 C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<4>,1|H<1>} +JX2 C16 C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(N[6]N[6]){2|C<4>,4|C<3>,5|H<1>} +JX2 C17 C(N[6]C[6]N[6])(CCHH)2(H) +JX2 C18 C(CN[6]CH)(CCHH)(H)2 +JX2 C19 C(CCHH)2(H)2 +JX2 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +JX2 C20 C(CCHH)2(H)2 +JX2 C21 C(CCHH)2(H)2 +JX2 C22 C(CCHH)2(H)2 +JX2 C23 C(CN[6]CH)(CCHH)(H)2 +JX2 C24 C[6](C[6,6]C[6,6]C[6]H)(N[6]N[6]C)(O){1|C<4>,2|C<3>,3|H<1>} +JX2 C25 C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]N[6]O)(H){1|C<4>,1|N<2>,2|C<3>,3|H<1>} +JX2 C26 C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]H)(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>} +JX2 C27 C[6](C[6]C[6,6]HH)(C[6]C[6]H)(H){1|C<3>,1|C<4>,3|H<1>} +JX2 C28 C[6](C[6]C[6,6]HH)(C[6]C[6]H)(H){1|C<3>,1|C<4>,3|H<1>} +JX2 C29 C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]H)(H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>} +JX2 C30 C[6,6](C[6]C[6a]N[6])(C[6,6]C[6]2H)(C[6]C[6]HH)(H){1|N<3>,1|O<1>,3|C<3>,3|H<1>} +JX2 C4 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +JX2 C8 C(C[6a]C[6a]2)(CC) +JX2 N1 N(CC[5a]HH)(CCO)(H) +JX2 N3 N[6](C[6]C[6,6]O)(N[6]C[6])(CCCH){1|C<3>,1|H<1>,2|C<4>} +JX2 O1 O(C[6a]C[6a]2)(CH3) +JX2 O2 O(CCN) +JX2 O3 O[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>} +JX2 O4 O(C[6]C[6,6]N[6]) +JX2 H1 H(CHHO) +JX2 H2 H(CHHO) +JX2 H3 H(CHHO) +JX2 H4 H(C[6a]C[6a]2) +JX2 H5 H(C[6a]C[6a]2) +JX2 H6 H(CC[5a]HN) +JX2 H7 H(CC[5a]HN) +JX2 H8 H(C[5a]C[5a]2) +JX2 H9 H(C[5a]C[5a]2) +JX2 H10 H(C[5a]C[5a]O[5a]) +JX2 H11 H(CN[6]CC) +JX2 H12 H(CCCH) +JX2 H13 H(CCCH) +JX2 H14 H(CCCH) +JX2 H15 H(CCCH) +JX2 H16 H(CCCH) +JX2 H17 H(CCCH) +JX2 H18 H(CCCH) +JX2 H19 H(CCCH) +JX2 H20 H(CCCH) +JX2 H21 H(CCCH) +JX2 H22 H(CCCH) +JX2 H23 H(CCCH) +JX2 H24 H(C[6,6]C[6,6]C[6]2) +JX2 H25 H(C[6]C[6,6]C[6]H) +JX2 H26 H(C[6]C[6,6]C[6]H) +JX2 H27 H(C[6]C[6]2) +JX2 H28 H(C[6]C[6]2) +JX2 H29 H(C[6]C[6,6]C[6]H) +JX2 H30 H(C[6]C[6,6]C[6]H) +JX2 H31 H(C[6,6]C[6,6]C[6]2) +JX2 H32 H(C[6a]C[6a]2) +JX2 H33 H(NCC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JX2 C1 O1 SINGLE n 1.424 0.0117 1.424 0.0117 -JX2 C3 C4 DOUBLE y 1.382 0.0100 1.382 0.0100 -JX2 C3 C2 SINGLE y 1.387 0.0100 1.387 0.0100 -JX2 C2 O1 SINGLE n 1.369 0.0103 1.369 0.0103 -JX2 C5 C4 SINGLE y 1.387 0.0100 1.387 0.0100 -JX2 C7 C2 DOUBLE y 1.409 0.0100 1.409 0.0100 -JX2 C28 C29 SINGLE n 1.489 0.0100 1.489 0.0100 -JX2 C27 C28 DOUBLE n 1.316 0.0100 1.316 0.0100 -JX2 C29 C30 SINGLE n 1.515 0.0200 1.515 0.0200 -JX2 C26 C27 SINGLE n 1.489 0.0100 1.489 0.0100 -JX2 C5 C6 DOUBLE y 1.392 0.0100 1.392 0.0100 -JX2 C5 C16 SINGLE n 1.489 0.0100 1.489 0.0100 -JX2 C16 C30 SINGLE n 1.511 0.0174 1.511 0.0174 -JX2 C25 C30 SINGLE n 1.540 0.0125 1.540 0.0125 -JX2 C6 C7 SINGLE y 1.394 0.0100 1.394 0.0100 -JX2 C7 C8 SINGLE n 1.434 0.0100 1.434 0.0100 -JX2 C25 C26 SINGLE n 1.531 0.0100 1.531 0.0100 -JX2 N2 C16 DOUBLE n 1.287 0.0100 1.287 0.0100 -JX2 C9 C8 TRIPLE n 1.195 0.0107 1.195 0.0107 -JX2 C24 C25 SINGLE n 1.498 0.0142 1.498 0.0142 -JX2 C9 C10 SINGLE n 1.421 0.0100 1.421 0.0100 -JX2 C10 O2 DOUBLE n 1.227 0.0100 1.227 0.0100 -JX2 N2 N3 SINGLE n 1.360 0.0105 1.360 0.0105 -JX2 C10 N1 SINGLE n 1.345 0.0116 1.345 0.0116 -JX2 C24 N3 SINGLE n 1.361 0.0200 1.361 0.0200 -JX2 C24 O4 DOUBLE n 1.219 0.0100 1.219 0.0100 -JX2 C17 N3 SINGLE n 1.483 0.0100 1.483 0.0100 -JX2 C11 N1 SINGLE n 1.456 0.0101 1.456 0.0101 -JX2 C17 C23 SINGLE n 1.523 0.0200 1.523 0.0200 -JX2 C22 C23 SINGLE n 1.527 0.0100 1.527 0.0100 -JX2 C17 C18 SINGLE n 1.523 0.0200 1.523 0.0200 -JX2 C11 C12 SINGLE n 1.482 0.0100 1.482 0.0100 -JX2 C21 C22 SINGLE n 1.509 0.0200 1.509 0.0200 -JX2 C18 C19 SINGLE n 1.527 0.0100 1.527 0.0100 -JX2 C12 C13 DOUBLE y 1.337 0.0142 1.337 0.0142 -JX2 C12 O3 SINGLE y 1.363 0.0154 1.363 0.0154 -JX2 C13 C14 SINGLE y 1.424 0.0200 1.424 0.0200 -JX2 C15 O3 SINGLE y 1.374 0.0193 1.374 0.0193 -JX2 C20 C21 SINGLE n 1.509 0.0200 1.509 0.0200 -JX2 C19 C20 SINGLE n 1.509 0.0200 1.509 0.0200 -JX2 C14 C15 DOUBLE y 1.384 0.0200 1.384 0.0200 -JX2 C1 H1 SINGLE n 1.089 0.0100 0.971 0.0157 -JX2 C1 H2 SINGLE n 1.089 0.0100 0.971 0.0157 -JX2 C1 H3 SINGLE n 1.089 0.0100 0.971 0.0157 -JX2 C3 H4 SINGLE n 1.082 0.0130 0.942 0.0170 -JX2 C6 H5 SINGLE n 1.082 0.0130 0.946 0.0152 -JX2 C11 H6 SINGLE n 1.089 0.0100 0.985 0.0200 -JX2 C11 H7 SINGLE n 1.089 0.0100 0.985 0.0200 -JX2 C13 H8 SINGLE n 1.082 0.0130 0.951 0.0100 -JX2 C14 H9 SINGLE n 1.082 0.0130 0.938 0.0141 -JX2 C15 H10 SINGLE n 1.082 0.0130 0.938 0.0143 -JX2 C17 H11 SINGLE n 1.089 0.0100 0.981 0.0189 -JX2 C18 H12 SINGLE n 1.089 0.0100 0.981 0.0160 -JX2 C18 H13 SINGLE n 1.089 0.0100 0.981 0.0160 -JX2 C19 H14 SINGLE n 1.089 0.0100 0.981 0.0163 -JX2 C19 H15 SINGLE n 1.089 0.0100 0.981 0.0163 -JX2 C20 H16 SINGLE n 1.089 0.0100 0.981 0.0163 -JX2 C20 H17 SINGLE n 1.089 0.0100 0.981 0.0163 -JX2 C21 H18 SINGLE n 1.089 0.0100 0.981 0.0163 -JX2 C21 H19 SINGLE n 1.089 0.0100 0.981 0.0163 -JX2 C22 H20 SINGLE n 1.089 0.0100 0.981 0.0163 -JX2 C22 H21 SINGLE n 1.089 0.0100 0.981 0.0163 -JX2 C23 H22 SINGLE n 1.089 0.0100 0.981 0.0160 -JX2 C23 H23 SINGLE n 1.089 0.0100 0.981 0.0160 -JX2 C25 H24 SINGLE n 1.089 0.0100 0.986 0.0127 -JX2 C26 H25 SINGLE n 1.089 0.0100 0.980 0.0200 -JX2 C26 H26 SINGLE n 1.089 0.0100 0.980 0.0200 -JX2 C27 H27 SINGLE n 1.082 0.0130 0.959 0.0144 -JX2 C28 H28 SINGLE n 1.082 0.0130 0.959 0.0144 -JX2 C29 H29 SINGLE n 1.089 0.0100 0.980 0.0200 -JX2 C29 H30 SINGLE n 1.089 0.0100 0.980 0.0200 -JX2 C30 H31 SINGLE n 1.089 0.0100 0.988 0.0146 -JX2 C4 H32 SINGLE n 1.082 0.0130 0.937 0.0101 -JX2 N1 H33 SINGLE n 1.016 0.0100 0.872 0.0200 +JX2 C1 O1 SINGLE n 1.424 0.0142 1.424 0.0142 +JX2 C3 C4 DOUBLE y 1.382 0.0101 1.382 0.0101 +JX2 C3 C2 SINGLE y 1.389 0.0100 1.389 0.0100 +JX2 C2 O1 SINGLE n 1.365 0.0100 1.365 0.0100 +JX2 C5 C4 SINGLE y 1.387 0.0100 1.387 0.0100 +JX2 C7 C2 DOUBLE y 1.404 0.0117 1.404 0.0117 +JX2 C28 C29 SINGLE n 1.491 0.0100 1.491 0.0100 +JX2 C27 C28 DOUBLE n 1.317 0.0100 1.317 0.0100 +JX2 C29 C30 SINGLE n 1.529 0.0200 1.529 0.0200 +JX2 C26 C27 SINGLE n 1.491 0.0100 1.491 0.0100 +JX2 C5 C6 DOUBLE y 1.392 0.0100 1.392 0.0100 +JX2 C5 C16 SINGLE n 1.489 0.0100 1.489 0.0100 +JX2 C16 C30 SINGLE n 1.512 0.0170 1.512 0.0170 +JX2 C25 C30 SINGLE n 1.539 0.0137 1.539 0.0137 +JX2 C6 C7 SINGLE y 1.388 0.0100 1.388 0.0100 +JX2 C7 C8 SINGLE n 1.433 0.0177 1.433 0.0177 +JX2 C25 C26 SINGLE n 1.529 0.0100 1.529 0.0100 +JX2 N2 C16 DOUBLE n 1.286 0.0100 1.286 0.0100 +JX2 C9 C8 TRIPLE n 1.195 0.0100 1.195 0.0100 +JX2 C24 C25 SINGLE n 1.516 0.0115 1.516 0.0115 +JX2 C9 C10 SINGLE n 1.452 0.0108 1.452 0.0108 +JX2 C10 O2 DOUBLE n 1.225 0.0200 1.225 0.0200 +JX2 N2 N3 SINGLE n 1.364 0.0177 1.364 0.0177 +JX2 C10 N1 SINGLE n 1.345 0.0141 1.345 0.0141 +JX2 C24 N3 SINGLE n 1.362 0.0200 1.362 0.0200 +JX2 C24 O4 DOUBLE n 1.220 0.0100 1.220 0.0100 +JX2 C17 N3 SINGLE n 1.483 0.0100 1.483 0.0100 +JX2 C11 N1 SINGLE n 1.457 0.0100 1.457 0.0100 +JX2 C17 C23 SINGLE n 1.534 0.0200 1.534 0.0200 +JX2 C22 C23 SINGLE n 1.499 0.0200 1.499 0.0200 +JX2 C17 C18 SINGLE n 1.534 0.0200 1.534 0.0200 +JX2 C11 C12 SINGLE n 1.482 0.0100 1.482 0.0100 +JX2 C21 C22 SINGLE n 1.523 0.0122 1.523 0.0122 +JX2 C18 C19 SINGLE n 1.499 0.0200 1.499 0.0200 +JX2 C12 C13 DOUBLE y 1.338 0.0141 1.338 0.0141 +JX2 C12 O3 SINGLE y 1.364 0.0146 1.364 0.0146 +JX2 C13 C14 SINGLE y 1.426 0.0172 1.426 0.0172 +JX2 C15 O3 SINGLE y 1.375 0.0164 1.375 0.0164 +JX2 C20 C21 SINGLE n 1.523 0.0122 1.523 0.0122 +JX2 C19 C20 SINGLE n 1.523 0.0122 1.523 0.0122 +JX2 C14 C15 DOUBLE y 1.385 0.0200 1.385 0.0200 +JX2 C1 H1 SINGLE n 1.092 0.0100 0.971 0.0159 +JX2 C1 H2 SINGLE n 1.092 0.0100 0.971 0.0159 +JX2 C1 H3 SINGLE n 1.092 0.0100 0.971 0.0159 +JX2 C3 H4 SINGLE n 1.085 0.0150 0.942 0.0176 +JX2 C6 H5 SINGLE n 1.085 0.0150 0.945 0.0181 +JX2 C11 H6 SINGLE n 1.092 0.0100 0.980 0.0200 +JX2 C11 H7 SINGLE n 1.092 0.0100 0.980 0.0200 +JX2 C13 H8 SINGLE n 1.085 0.0150 0.946 0.0100 +JX2 C14 H9 SINGLE n 1.085 0.0150 0.941 0.0191 +JX2 C15 H10 SINGLE n 1.085 0.0150 0.941 0.0200 +JX2 C17 H11 SINGLE n 1.092 0.0100 0.993 0.0149 +JX2 C18 H12 SINGLE n 1.092 0.0100 0.981 0.0141 +JX2 C18 H13 SINGLE n 1.092 0.0100 0.981 0.0141 +JX2 C19 H14 SINGLE n 1.092 0.0100 0.982 0.0163 +JX2 C19 H15 SINGLE n 1.092 0.0100 0.982 0.0163 +JX2 C20 H16 SINGLE n 1.092 0.0100 0.982 0.0163 +JX2 C20 H17 SINGLE n 1.092 0.0100 0.982 0.0163 +JX2 C21 H18 SINGLE n 1.092 0.0100 0.982 0.0163 +JX2 C21 H19 SINGLE n 1.092 0.0100 0.982 0.0163 +JX2 C22 H20 SINGLE n 1.092 0.0100 0.982 0.0163 +JX2 C22 H21 SINGLE n 1.092 0.0100 0.982 0.0163 +JX2 C23 H22 SINGLE n 1.092 0.0100 0.981 0.0141 +JX2 C23 H23 SINGLE n 1.092 0.0100 0.981 0.0141 +JX2 C25 H24 SINGLE n 1.092 0.0100 0.989 0.0190 +JX2 C26 H25 SINGLE n 1.092 0.0100 0.987 0.0195 +JX2 C26 H26 SINGLE n 1.092 0.0100 0.987 0.0195 +JX2 C27 H27 SINGLE n 1.085 0.0150 0.959 0.0144 +JX2 C28 H28 SINGLE n 1.085 0.0150 0.959 0.0144 +JX2 C29 H29 SINGLE n 1.092 0.0100 0.987 0.0195 +JX2 C29 H30 SINGLE n 1.092 0.0100 0.987 0.0195 +JX2 C30 H31 SINGLE n 1.092 0.0100 0.991 0.0164 +JX2 C4 H32 SINGLE n 1.085 0.0150 0.939 0.0103 +JX2 N1 H33 SINGLE n 1.013 0.0120 0.871 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -182,140 +258,141 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JX2 O1 C1 H1 109.428 1.50 -JX2 O1 C1 H2 109.428 1.50 -JX2 O1 C1 H3 109.428 1.50 -JX2 H1 C1 H2 109.509 1.50 -JX2 H1 C1 H3 109.509 1.50 -JX2 H2 C1 H3 109.509 1.50 -JX2 C16 N2 N3 116.138 2.00 -JX2 C4 C3 C2 120.181 1.50 -JX2 C4 C3 H4 119.909 1.50 -JX2 C2 C3 H4 119.910 1.50 -JX2 C4 C5 C6 119.255 1.50 -JX2 C4 C5 C16 120.372 3.00 -JX2 C6 C5 C16 120.372 3.00 -JX2 C5 C6 C7 120.326 1.50 -JX2 C5 C6 H5 119.775 1.50 -JX2 C7 C6 H5 119.898 1.50 -JX2 C2 C7 C6 119.680 1.50 -JX2 C2 C7 C8 119.899 1.50 -JX2 C6 C7 C8 120.422 1.50 -JX2 C8 C9 C10 176.276 2.23 -JX2 C9 C10 O2 119.477 3.00 -JX2 C9 C10 N1 116.359 3.00 -JX2 O2 C10 N1 124.164 1.50 -JX2 N1 C11 C12 113.558 1.50 -JX2 N1 C11 H6 108.771 1.50 -JX2 N1 C11 H7 108.771 1.50 -JX2 C12 C11 H6 109.305 2.69 -JX2 C12 C11 H7 109.305 2.69 -JX2 H6 C11 H7 107.665 1.78 -JX2 C11 C12 C13 132.770 1.70 -JX2 C11 C12 O3 117.699 1.54 -JX2 C13 C12 O3 109.532 1.50 -JX2 C12 C13 C14 106.591 1.50 -JX2 C12 C13 H8 126.535 1.50 -JX2 C14 C13 H8 126.874 1.50 -JX2 C13 C14 C15 106.800 1.50 -JX2 C13 C14 H9 126.640 1.50 -JX2 C15 C14 H9 126.559 1.50 -JX2 O3 C15 C14 110.425 1.50 -JX2 O3 C15 H10 123.920 2.84 -JX2 C14 C15 H10 125.655 2.87 -JX2 C5 C16 C30 118.770 1.50 -JX2 C5 C16 N2 116.871 1.50 -JX2 C30 C16 N2 124.358 3.00 -JX2 N3 C17 C23 111.875 1.74 -JX2 N3 C17 C18 111.875 1.74 -JX2 N3 C17 H11 107.713 1.50 -JX2 C23 C17 C18 113.597 2.17 -JX2 C23 C17 H11 106.166 1.50 -JX2 C18 C17 H11 106.166 1.50 -JX2 C17 C18 C19 114.477 2.22 -JX2 C17 C18 H12 108.692 1.50 -JX2 C17 C18 H13 108.692 1.50 -JX2 C19 C18 H12 108.621 1.50 -JX2 C19 C18 H13 108.621 1.50 -JX2 H12 C18 H13 107.625 1.50 -JX2 C18 C19 C20 114.183 2.57 -JX2 C18 C19 H14 108.484 1.50 -JX2 C18 C19 H15 108.484 1.50 -JX2 C20 C19 H14 108.698 1.50 -JX2 C20 C19 H15 108.698 1.50 -JX2 H14 C19 H15 107.646 1.50 -JX2 C3 C2 O1 124.090 1.50 -JX2 C3 C2 C7 119.916 1.50 -JX2 O1 C2 C7 115.994 1.50 -JX2 C21 C20 C19 114.243 1.69 -JX2 C21 C20 H16 108.698 1.50 -JX2 C21 C20 H17 108.698 1.50 -JX2 C19 C20 H16 108.698 1.50 -JX2 C19 C20 H17 108.698 1.50 -JX2 H16 C20 H17 107.646 1.50 -JX2 C22 C21 C20 114.243 1.69 -JX2 C22 C21 H18 108.698 1.50 -JX2 C22 C21 H19 108.698 1.50 -JX2 C20 C21 H18 108.698 1.50 -JX2 C20 C21 H19 108.698 1.50 -JX2 H18 C21 H19 107.646 1.50 -JX2 C23 C22 C21 114.183 2.57 -JX2 C23 C22 H20 108.484 1.50 -JX2 C23 C22 H21 108.484 1.50 -JX2 C21 C22 H20 108.698 1.50 -JX2 C21 C22 H21 108.698 1.50 -JX2 H20 C22 H21 107.646 1.50 -JX2 C17 C23 C22 114.477 2.22 -JX2 C17 C23 H22 108.692 1.50 -JX2 C17 C23 H23 108.692 1.50 -JX2 C22 C23 H22 108.621 1.50 -JX2 C22 C23 H23 108.621 1.50 -JX2 H22 C23 H23 107.625 1.50 -JX2 C25 C24 N3 117.381 1.50 -JX2 C25 C24 O4 121.875 1.84 -JX2 N3 C24 O4 120.744 1.61 -JX2 C30 C25 C26 110.815 2.54 -JX2 C30 C25 C24 110.086 2.10 -JX2 C30 C25 H24 107.113 1.50 -JX2 C26 C25 C24 111.345 2.16 -JX2 C26 C25 H24 107.164 1.50 -JX2 C24 C25 H24 107.973 1.50 -JX2 C27 C26 C25 111.797 1.50 -JX2 C27 C26 H25 109.278 1.50 -JX2 C27 C26 H26 109.278 1.50 -JX2 C25 C26 H25 109.041 1.50 -JX2 C25 C26 H26 109.041 1.50 -JX2 H25 C26 H26 107.755 1.50 -JX2 C28 C27 C26 123.737 1.50 -JX2 C28 C27 H27 118.874 1.50 -JX2 C26 C27 H27 117.389 1.98 -JX2 C29 C28 C27 123.737 1.50 -JX2 C29 C28 H28 117.389 1.98 -JX2 C27 C28 H28 118.874 1.50 -JX2 C28 C29 C30 113.278 1.50 -JX2 C28 C29 H29 109.278 1.50 -JX2 C28 C29 H30 109.278 1.50 -JX2 C30 C29 H29 108.849 1.50 -JX2 C30 C29 H30 108.849 1.50 -JX2 H29 C29 H30 107.755 1.50 -JX2 C29 C30 C16 110.883 2.77 -JX2 C29 C30 C25 110.815 2.54 -JX2 C29 C30 H31 108.231 1.50 -JX2 C16 C30 C25 110.086 2.10 -JX2 C16 C30 H31 107.441 1.66 -JX2 C25 C30 H31 107.823 1.88 -JX2 C3 C4 C5 120.641 1.50 -JX2 C3 C4 H32 119.584 1.50 -JX2 C5 C4 H32 119.775 1.50 -JX2 C7 C8 C9 176.823 1.86 -JX2 C10 N1 C11 121.189 1.67 -JX2 C10 N1 H33 119.493 1.94 -JX2 C11 N1 H33 119.317 1.50 -JX2 N2 N3 C24 124.684 2.47 -JX2 N2 N3 C17 115.714 1.50 -JX2 C24 N3 C17 119.603 1.66 -JX2 C1 O1 C2 118.009 1.50 -JX2 C12 O3 C15 106.652 1.50 +JX2 O1 C1 H1 109.437 1.50 +JX2 O1 C1 H2 109.437 1.50 +JX2 O1 C1 H3 109.437 1.50 +JX2 H1 C1 H2 109.501 1.55 +JX2 H1 C1 H3 109.501 1.55 +JX2 H2 C1 H3 109.501 1.55 +JX2 C16 N2 N3 116.224 3.00 +JX2 C4 C3 C2 120.178 1.50 +JX2 C4 C3 H4 119.915 1.50 +JX2 C2 C3 H4 119.907 1.50 +JX2 C4 C5 C6 119.260 1.50 +JX2 C4 C5 C16 120.370 3.00 +JX2 C6 C5 C16 120.370 3.00 +JX2 C5 C6 C7 120.317 1.50 +JX2 C5 C6 H5 119.807 1.50 +JX2 C7 C6 H5 119.876 1.50 +JX2 C2 C7 C6 119.816 1.50 +JX2 C2 C7 C8 119.904 2.50 +JX2 C6 C7 C8 120.281 1.67 +JX2 C8 C9 C10 180.000 3.00 +JX2 C9 C10 O2 119.553 1.50 +JX2 C9 C10 N1 116.494 3.00 +JX2 O2 C10 N1 123.954 1.50 +JX2 N1 C11 C12 113.804 1.50 +JX2 N1 C11 H6 108.578 1.50 +JX2 N1 C11 H7 108.578 1.50 +JX2 C12 C11 H6 109.107 3.00 +JX2 C12 C11 H7 109.107 3.00 +JX2 H6 C11 H7 108.147 2.30 +JX2 C11 C12 C13 133.472 1.78 +JX2 C11 C12 O3 116.913 1.59 +JX2 C13 C12 O3 109.615 1.50 +JX2 C12 C13 C14 106.521 1.50 +JX2 C12 C13 H8 126.538 1.50 +JX2 C14 C13 H8 126.941 1.50 +JX2 C13 C14 C15 106.810 1.50 +JX2 C13 C14 H9 126.676 1.50 +JX2 C15 C14 H9 126.515 1.50 +JX2 O3 C15 C14 110.444 1.50 +JX2 O3 C15 H10 123.707 3.00 +JX2 C14 C15 H10 125.849 3.00 +JX2 C5 C16 C30 118.063 3.00 +JX2 C5 C16 N2 117.213 2.55 +JX2 C30 C16 N2 124.725 3.00 +JX2 N3 C17 C23 111.899 3.00 +JX2 N3 C17 C18 111.899 3.00 +JX2 N3 C17 H11 107.625 1.76 +JX2 C23 C17 C18 117.213 3.00 +JX2 C23 C17 H11 104.533 3.00 +JX2 C18 C17 H11 104.533 3.00 +JX2 C17 C18 C19 118.052 3.00 +JX2 C17 C18 H12 108.389 1.50 +JX2 C17 C18 H13 108.389 1.50 +JX2 C19 C18 H12 107.788 1.50 +JX2 C19 C18 H13 107.788 1.50 +JX2 H12 C18 H13 107.169 1.50 +JX2 C18 C19 C20 118.509 3.00 +JX2 C18 C19 H14 107.656 2.18 +JX2 C18 C19 H15 107.656 2.18 +JX2 C20 C19 H14 108.648 1.50 +JX2 C20 C19 H15 108.648 1.50 +JX2 H14 C19 H15 107.566 1.82 +JX2 C3 C2 O1 124.113 1.50 +JX2 C3 C2 C7 119.827 1.50 +JX2 O1 C2 C7 116.060 1.83 +JX2 C21 C20 C19 114.444 3.00 +JX2 C21 C20 H16 108.648 1.50 +JX2 C21 C20 H17 108.648 1.50 +JX2 C19 C20 H16 108.648 1.50 +JX2 C19 C20 H17 108.648 1.50 +JX2 H16 C20 H17 107.566 1.82 +JX2 C22 C21 C20 114.444 3.00 +JX2 C22 C21 H18 108.648 1.50 +JX2 C22 C21 H19 108.648 1.50 +JX2 C20 C21 H18 108.648 1.50 +JX2 C20 C21 H19 108.648 1.50 +JX2 H18 C21 H19 107.566 1.82 +JX2 C23 C22 C21 118.509 3.00 +JX2 C23 C22 H20 107.656 2.18 +JX2 C23 C22 H21 107.656 2.18 +JX2 C21 C22 H20 108.648 1.50 +JX2 C21 C22 H21 108.648 1.50 +JX2 H20 C22 H21 107.566 1.82 +JX2 C17 C23 C22 118.052 3.00 +JX2 C17 C23 H22 108.389 1.50 +JX2 C17 C23 H23 108.389 1.50 +JX2 C22 C23 H22 107.788 1.50 +JX2 C22 C23 H23 107.788 1.50 +JX2 H22 C23 H23 107.169 1.50 +JX2 C25 C24 N3 117.311 2.21 +JX2 C25 C24 O4 121.692 3.00 +JX2 N3 C24 O4 120.997 2.87 +JX2 C30 C25 C26 110.849 3.00 +JX2 C30 C25 C24 111.734 1.50 +JX2 C30 C25 H24 107.435 1.50 +JX2 C26 C25 C24 111.858 2.63 +JX2 C26 C25 H24 107.401 1.50 +JX2 C24 C25 H24 107.675 2.21 +JX2 C27 C26 C25 111.656 1.50 +JX2 C27 C26 H25 109.237 1.50 +JX2 C27 C26 H26 109.237 1.50 +JX2 C25 C26 H25 109.209 1.50 +JX2 C25 C26 H26 109.209 1.50 +JX2 H25 C26 H26 107.867 1.52 +JX2 C28 C27 C26 123.466 1.50 +JX2 C28 C27 H27 118.735 2.75 +JX2 C26 C27 H27 117.799 2.05 +JX2 C29 C28 C27 123.466 1.50 +JX2 C29 C28 H28 117.799 2.05 +JX2 C27 C28 H28 118.735 2.75 +JX2 C28 C29 C30 113.141 1.50 +JX2 C28 C29 H29 109.237 1.50 +JX2 C28 C29 H30 109.237 1.50 +JX2 C30 C29 H29 108.996 1.50 +JX2 C30 C29 H30 108.996 1.50 +JX2 H29 C29 H30 107.867 1.52 +JX2 C29 C30 C16 110.958 3.00 +JX2 C29 C30 C25 108.483 3.00 +JX2 C29 C30 H31 108.119 1.50 +JX2 C16 C30 C25 109.988 3.00 +JX2 C16 C30 H31 107.560 3.00 +JX2 C25 C30 H31 107.842 2.66 +JX2 C3 C4 C5 120.601 1.50 +JX2 C3 C4 H32 119.544 1.50 +JX2 C5 C4 H32 119.855 1.50 +JX2 C7 C8 C9 180.000 3.00 +JX2 C10 N1 C11 121.395 2.93 +JX2 C10 N1 H33 119.559 3.00 +JX2 C11 N1 H33 119.046 1.50 +JX2 N2 N3 C24 124.345 3.00 +JX2 N2 N3 C17 115.739 1.58 +JX2 C24 N3 C17 119.916 3.00 +JX2 C1 O1 C2 117.934 2.75 +JX2 C12 O3 C15 106.611 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -326,45 +403,43 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JX2 sp3_sp3_20 H1 C1 O1 C2 -60.000 10.0 3 -JX2 const_sp2_sp2_5 C12 C13 C14 C15 0.000 5.0 2 -JX2 const_sp2_sp2_9 C13 C14 C15 O3 0.000 5.0 2 -JX2 const_13 C14 C15 O3 C12 0.000 10.0 2 -JX2 sp2_sp3_5 C5 C16 C30 C29 -60.000 10.0 6 -JX2 sp3_sp3_50 C23 C17 C18 C19 180.000 10.0 3 -JX2 sp3_sp3_35 C18 C17 C23 C22 60.000 10.0 3 -JX2 sp2_sp3_26 N2 N3 C17 C23 -90.000 10.0 6 -JX2 sp3_sp3_68 C17 C18 C19 C20 180.000 10.0 3 -JX2 sp3_sp3_86 C18 C19 C20 C21 180.000 10.0 3 -JX2 sp2_sp2_11 C3 C2 O1 C1 180.000 5.0 2 -JX2 sp3_sp3_77 C19 C20 C21 C22 180.000 10.0 3 -JX2 sp3_sp3_59 C20 C21 C22 C23 180.000 10.0 3 -JX2 sp2_sp2_2 C5 C16 N2 N3 180.000 5.0 2 -JX2 sp2_sp2_18 C16 N2 N3 C17 180.000 5.0 2 -JX2 sp3_sp3_41 C21 C22 C23 C17 180.000 10.0 3 -JX2 sp2_sp3_10 O4 C24 C25 C30 180.000 10.0 6 -JX2 sp2_sp2_6 O4 C24 N3 C17 0.000 5.0 2 -JX2 sp3_sp3_23 C30 C25 C26 C27 180.000 10.0 3 -JX2 sp3_sp3_1 C26 C25 C30 C29 60.000 10.0 3 -JX2 sp2_sp3_19 C28 C27 C26 C25 0.000 10.0 6 -JX2 sp2_sp2_7 C26 C27 C28 C29 0.000 5.0 2 -JX2 sp2_sp3_13 C27 C28 C29 C30 0.000 10.0 6 -JX2 sp3_sp3_11 C28 C29 C30 C16 60.000 10.0 3 -JX2 const_37 O1 C2 C3 C4 180.000 10.0 2 -JX2 const_15 C2 C3 C4 C5 0.000 10.0 2 -JX2 sp2_sp2_13 C30 C16 C5 C4 180.000 5.0 2 -JX2 const_19 C3 C4 C5 C6 0.000 10.0 2 -JX2 const_23 C4 C5 C6 C7 0.000 10.0 2 -JX2 const_28 C5 C6 C7 C8 180.000 10.0 2 -JX2 const_34 O1 C2 C7 C8 0.000 10.0 2 -JX2 other_tor_1 C9 C8 C7 C2 90.000 10.0 1 -JX2 other_tor_3 C7 C8 C9 C10 180.000 10.0 1 -JX2 other_tor_4 C8 C9 C10 O2 90.000 10.0 1 -JX2 sp2_sp2_19 C9 C10 N1 C11 180.000 5.0 2 -JX2 sp2_sp3_32 C10 N1 C11 C12 120.000 10.0 6 -JX2 sp2_sp3_38 C13 C12 C11 N1 -90.000 10.0 6 -JX2 const_sp2_sp2_3 C11 C12 C13 C14 180.000 5.0 2 -JX2 const_40 C11 C12 O3 C15 180.000 10.0 2 +JX2 sp2_sp3_1 H1 C1 O1 C2 -60.000 20.0 3 +JX2 const_0 C12 C13 C14 C15 0.000 0.0 1 +JX2 const_1 C13 C14 C15 O3 0.000 0.0 1 +JX2 const_2 C14 C15 O3 C12 0.000 0.0 1 +JX2 sp2_sp3_2 C5 C16 C30 C29 -60.000 20.0 6 +JX2 sp3_sp3_1 C23 C17 C18 C19 180.000 10.0 3 +JX2 sp3_sp3_2 C18 C17 C23 C22 60.000 10.0 3 +JX2 sp2_sp3_3 N2 N3 C17 C23 -90.000 20.0 6 +JX2 sp3_sp3_3 C17 C18 C19 C20 180.000 10.0 3 +JX2 sp3_sp3_4 C18 C19 C20 C21 180.000 10.0 3 +JX2 sp2_sp2_1 C3 C2 O1 C1 180.000 5.0 2 +JX2 sp3_sp3_5 C19 C20 C21 C22 180.000 10.0 3 +JX2 sp3_sp3_6 C20 C21 C22 C23 180.000 10.0 3 +JX2 sp2_sp2_2 C5 C16 N2 N3 180.000 5.0 1 +JX2 sp2_sp2_3 C16 N2 N3 C17 180.000 5.0 1 +JX2 sp3_sp3_7 C21 C22 C23 C17 180.000 10.0 3 +JX2 sp2_sp3_4 O4 C24 C25 C30 180.000 20.0 6 +JX2 sp2_sp2_4 O4 C24 N3 C17 0.000 5.0 1 +JX2 sp3_sp3_8 C30 C25 C26 C27 180.000 10.0 3 +JX2 sp3_sp3_9 C26 C25 C30 C29 60.000 10.0 3 +JX2 sp2_sp3_5 C28 C27 C26 C25 0.000 20.0 6 +JX2 sp2_sp2_5 C26 C27 C28 C29 0.000 5.0 1 +JX2 sp2_sp3_6 C27 C28 C29 C30 0.000 20.0 6 +JX2 sp3_sp3_10 C28 C29 C30 C16 60.000 10.0 3 +JX2 const_3 O1 C2 C3 C4 180.000 0.0 1 +JX2 const_4 C2 C3 C4 C5 0.000 0.0 1 +JX2 sp2_sp2_6 C30 C16 C5 C4 180.000 5.0 2 +JX2 const_5 C3 C4 C5 C6 0.000 0.0 1 +JX2 const_6 C4 C5 C6 C7 0.000 0.0 1 +JX2 const_7 C5 C6 C7 C8 180.000 0.0 1 +JX2 const_8 O1 C2 C7 C8 0.000 0.0 1 +JX2 sp2_sp2_7 C9 C10 N1 C11 180.000 5.0 2 +JX2 sp2_sp3_7 C10 N1 C11 C12 120.000 20.0 6 +JX2 sp2_sp3_8 C13 C12 C11 N1 -90.000 20.0 6 +JX2 const_9 C11 C12 C13 C14 180.000 0.0 1 +JX2 const_10 C11 C12 O3 C15 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -373,81 +448,113 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -JX2 chir_1 C17 N3 C23 C18 both -JX2 chir_2 C25 C24 C30 C26 negative -JX2 chir_3 C30 C16 C25 C29 positive +JX2 chir_1 C25 C24 C30 C26 negative +JX2 chir_2 C30 C16 C25 C29 positive +JX2 chir_3 C17 N3 C23 C18 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JX2 plan-1 C11 0.020 -JX2 plan-1 C12 0.020 -JX2 plan-1 C13 0.020 -JX2 plan-1 C14 0.020 -JX2 plan-1 C15 0.020 -JX2 plan-1 H10 0.020 -JX2 plan-1 H8 0.020 -JX2 plan-1 H9 0.020 -JX2 plan-1 O3 0.020 -JX2 plan-2 C16 0.020 -JX2 plan-2 C2 0.020 -JX2 plan-2 C3 0.020 -JX2 plan-2 C4 0.020 -JX2 plan-2 C5 0.020 -JX2 plan-2 C6 0.020 -JX2 plan-2 C7 0.020 -JX2 plan-2 C8 0.020 -JX2 plan-2 H32 0.020 -JX2 plan-2 H4 0.020 -JX2 plan-2 H5 0.020 -JX2 plan-2 O1 0.020 -JX2 plan-3 C10 0.020 -JX2 plan-3 C9 0.020 -JX2 plan-3 N1 0.020 -JX2 plan-3 O2 0.020 -JX2 plan-4 C16 0.020 -JX2 plan-4 C30 0.020 -JX2 plan-4 C5 0.020 -JX2 plan-4 N2 0.020 -JX2 plan-5 C24 0.020 -JX2 plan-5 C25 0.020 -JX2 plan-5 N3 0.020 -JX2 plan-5 O4 0.020 -JX2 plan-6 C26 0.020 -JX2 plan-6 C27 0.020 -JX2 plan-6 C28 0.020 -JX2 plan-6 H27 0.020 -JX2 plan-7 C27 0.020 -JX2 plan-7 C28 0.020 -JX2 plan-7 C29 0.020 -JX2 plan-7 H28 0.020 -JX2 plan-8 C10 0.020 -JX2 plan-8 C11 0.020 -JX2 plan-8 H33 0.020 -JX2 plan-8 N1 0.020 -JX2 plan-9 C17 0.020 -JX2 plan-9 C24 0.020 -JX2 plan-9 N2 0.020 -JX2 plan-9 N3 0.020 +JX2 plan-1 C11 0.020 +JX2 plan-1 C12 0.020 +JX2 plan-1 C13 0.020 +JX2 plan-1 C14 0.020 +JX2 plan-1 C15 0.020 +JX2 plan-1 H10 0.020 +JX2 plan-1 H8 0.020 +JX2 plan-1 H9 0.020 +JX2 plan-1 O3 0.020 +JX2 plan-2 C16 0.020 +JX2 plan-2 C2 0.020 +JX2 plan-2 C3 0.020 +JX2 plan-2 C4 0.020 +JX2 plan-2 C5 0.020 +JX2 plan-2 C6 0.020 +JX2 plan-2 C7 0.020 +JX2 plan-2 C8 0.020 +JX2 plan-2 H32 0.020 +JX2 plan-2 H4 0.020 +JX2 plan-2 H5 0.020 +JX2 plan-2 O1 0.020 +JX2 plan-3 C10 0.020 +JX2 plan-3 C9 0.020 +JX2 plan-3 N1 0.020 +JX2 plan-3 O2 0.020 +JX2 plan-4 C16 0.020 +JX2 plan-4 C30 0.020 +JX2 plan-4 C5 0.020 +JX2 plan-4 N2 0.020 +JX2 plan-5 C24 0.020 +JX2 plan-5 C25 0.020 +JX2 plan-5 N3 0.020 +JX2 plan-5 O4 0.020 +JX2 plan-6 C26 0.020 +JX2 plan-6 C27 0.020 +JX2 plan-6 C28 0.020 +JX2 plan-6 H27 0.020 +JX2 plan-7 C27 0.020 +JX2 plan-7 C28 0.020 +JX2 plan-7 C29 0.020 +JX2 plan-7 H28 0.020 +JX2 plan-8 C10 0.020 +JX2 plan-8 C11 0.020 +JX2 plan-8 H33 0.020 +JX2 plan-8 N1 0.020 +JX2 plan-9 C17 0.020 +JX2 plan-9 C24 0.020 +JX2 plan-9 N2 0.020 +JX2 plan-9 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JX2 ring-1 C12 YES +JX2 ring-1 C13 YES +JX2 ring-1 C14 YES +JX2 ring-1 C15 YES +JX2 ring-1 O3 YES +JX2 ring-2 N2 NO +JX2 ring-2 C16 NO +JX2 ring-2 C24 NO +JX2 ring-2 C25 NO +JX2 ring-2 C30 NO +JX2 ring-2 N3 NO +JX2 ring-3 C3 YES +JX2 ring-3 C5 YES +JX2 ring-3 C6 YES +JX2 ring-3 C7 YES +JX2 ring-3 C2 YES +JX2 ring-3 C4 YES +JX2 ring-4 C25 NO +JX2 ring-4 C26 NO +JX2 ring-4 C27 NO +JX2 ring-4 C28 NO +JX2 ring-4 C29 NO +JX2 ring-4 C30 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JX2 InChI InChI 1.03 InChI=1S/C30H33N3O4/c1-36-27-16-14-22(19-21(27)15-17-28(34)31-20-24-11-8-18-37-24)29-25-12-6-7-13-26(25)30(35)33(32-29)23-9-4-2-3-5-10-23/h6-8,11,14,16,18-19,23,25-26H,2-5,9-10,12-13,20H2,1H3,(H,31,34)/t25-,26+/m0/s1 -JX2 InChIKey InChI 1.03 LKXRSFQDUFXVGE-IZZNHLLZSA-N -JX2 SMILES_CANONICAL CACTVS 3.385 COc1ccc(cc1C#CC(=O)NCc2occc2)C3=NN(C4CCCCCC4)C(=O)[C@@H]5CC=CC[C@H]35 -JX2 SMILES CACTVS 3.385 COc1ccc(cc1C#CC(=O)NCc2occc2)C3=NN(C4CCCCCC4)C(=O)[CH]5CC=CC[CH]35 -JX2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 COc1ccc(cc1C#CC(=O)NCc2ccco2)C3=NN(C(=O)[C@H]4[C@@H]3CC=CC4)C5CCCCCC5 -JX2 SMILES "OpenEye OEToolkits" 2.0.7 COc1ccc(cc1C#CC(=O)NCc2ccco2)C3=NN(C(=O)C4C3CC=CC4)C5CCCCCC5 +JX2 InChI InChI 1.03 "InChI=1S/C30H33N3O4/c1-36-27-16-14-22(19-21(27)15-17-28(34)31-20-24-11-8-18-37-24)29-25-12-6-7-13-26(25)30(35)33(32-29)23-9-4-2-3-5-10-23/h6-8,11,14,16,18-19,23,25-26H,2-5,9-10,12-13,20H2,1H3,(H,31,34)/t25-,26+/m0/s1" +JX2 InChIKey InChI 1.03 LKXRSFQDUFXVGE-IZZNHLLZSA-N +JX2 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1C#CC(=O)NCc2occc2)C3=NN(C4CCCCCC4)C(=O)[C@@H]5CC=CC[C@H]35" +JX2 SMILES CACTVS 3.385 "COc1ccc(cc1C#CC(=O)NCc2occc2)C3=NN(C4CCCCCC4)C(=O)[CH]5CC=CC[CH]35" +JX2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1C#CC(=O)NCc2ccco2)C3=NN(C(=O)[C@H]4[C@@H]3CC=CC4)C5CCCCCC5" +JX2 SMILES "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1C#CC(=O)NCc2ccco2)C3=NN(C(=O)C4C3CC=CC4)C5CCCCCC5" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JX2 acedrg 243 "dictionary generator" -JX2 acedrg_database 11 "data source" -JX2 rdkit 2017.03.2 "Chemoinformatics tool" -JX2 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JX2 acedrg 326 "dictionary generator" +JX2 acedrg_database 12 "data source" +JX2 rdkit 2023.03.3 "Chemoinformatics tool" +JX2 servalcat 0.4.120 'optimization tool' diff --git a/j/JXQ.cif b/j/JXQ.cif index e64849409..01ae24a1a 100644 --- a/j/JXQ.cif +++ b/j/JXQ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,88 +7,124 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JXQ JXQ 9-hex-5-ynylpurin-6-amine NON-POLYMER 29 16 . -# +JXQ JXQ 9-hex-5-ynylpurin-6-amine NON-POLYMER 29 16 . + data_comp_JXQ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JXQ C5 C CR56 0 19.846 12.488 12.439 -JXQ C6 C CR6 0 20.883 13.027 11.646 -JXQ C2 C CR16 0 22.017 11.028 11.972 -JXQ C4 C CR56 0 20.035 11.207 12.930 -JXQ C8 C CR15 0 18.114 12.012 13.567 -JXQ C9A C CH2 0 18.616 9.677 14.381 -JXQ C9B C CH2 0 17.513 8.853 13.741 -JXQ C9C C CH2 0 17.935 8.229 12.424 -JXQ C9D C CH2 0 16.854 7.388 11.756 -JXQ C9E C CSP 0 16.665 6.071 12.416 -JXQ C9F C CSP 0 16.514 5.053 12.993 -JXQ N1 N NRD6 0 21.978 12.255 11.427 -JXQ N3 N NRD6 0 21.109 10.415 12.732 -JXQ N6 N NH2 0 20.842 14.242 11.107 -JXQ N7 N NRD5 0 18.620 12.989 12.851 -JXQ N9 N NR5 0 18.907 10.915 13.658 -JXQ H1 H H 0 22.799 10.529 11.792 -JXQ H2 H H 0 17.266 12.065 13.988 -JXQ H3 H H 0 19.429 9.135 14.430 -JXQ H4 H H 0 18.354 9.901 15.296 -JXQ H5 H H 0 16.733 9.428 13.587 -JXQ H6 H H 0 17.245 8.141 14.361 -JXQ H7 H H 0 18.720 7.663 12.579 -JXQ H8 H H 0 18.202 8.942 11.807 -JXQ H9 H H 0 17.094 7.240 10.814 -JXQ H10 H H 0 16.002 7.878 11.777 -JXQ H11 H H 0 16.429 4.221 13.449 -JXQ H12 H H 0 21.112 14.361 10.281 -JXQ H13 H H 0 20.545 14.918 11.580 +JXQ C5 C1 C CR56 0 1.632 1.381 0.244 +JXQ C6 C2 C CR6 0 1.936 2.220 1.333 +JXQ C2 C3 C CR16 0 1.296 0.466 2.708 +JXQ C4 C4 C CR56 0 1.169 0.111 0.539 +JXQ C8 C5 C CR15 0 1.286 0.422 -1.620 +JXQ C9A C6 C CH2 0 0.453 -1.865 -0.879 +JXQ C9B C7 C CH2 0 -1.045 -2.023 -0.588 +JXQ C9C C8 C CH2 0 -2.019 -1.448 -1.629 +JXQ C9D C9 C CH2 0 -2.409 0.027 -1.470 +JXQ C9E C10 C CSP 0 -3.329 0.278 -0.357 +JXQ C9F C11 C CSP 0 -4.066 0.480 0.539 +JXQ N1 N1 N N20 0 1.753 1.717 2.579 +JXQ N3 N2 N N20 0 0.977 -0.413 1.764 +JXQ N6 N3 N NH2 0 2.392 3.467 1.202 +JXQ N7 N4 N N20 0 1.701 1.568 -1.129 +JXQ N9 N5 N NH0 0 0.945 -0.501 -0.669 +JXQ H1 H1 H H 0 1.186 0.165 3.598 +JXQ H2 H2 H H 0 1.223 0.248 -2.548 +JXQ H3 H3 H H 0 0.954 -2.473 -0.298 +JXQ H4 H4 H H 0 0.631 -2.127 -1.805 +JXQ H5 H5 H H 0 -1.229 -2.983 -0.496 +JXQ H6 H6 H H 0 -1.230 -1.607 0.283 +JXQ H7 H7 H H 0 -1.631 -1.568 -2.525 +JXQ H8 H8 H H 0 -2.841 -1.984 -1.607 +JXQ H9 H9 H H 0 -2.824 0.340 -2.299 +JXQ H10 H10 H H 0 -1.601 0.565 -1.340 +JXQ H11 H11 H H 0 -4.662 0.644 1.265 +JXQ H12 H12 H H 0 2.569 3.952 1.915 +JXQ H13 H13 H H 0 2.516 3.807 0.399 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JXQ C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +JXQ C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +JXQ C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +JXQ C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|N<2>,1|N<3>,2|H<1>} +JXQ C8 C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>} +JXQ C9A C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2 +JXQ C9B C(CN[5a]HH)(CCHH)(H)2 +JXQ C9C C(CCHH)2(H)2 +JXQ C9D C(CCHH)(CC)(H)2 +JXQ C9E C(CCHH)(CH) +JXQ C9F C(CC)(H) +JXQ N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +JXQ N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +JXQ N6 N(C[6a]C[5a,6a]N[6a])(H)2 +JXQ N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +JXQ N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>} +JXQ H1 H(C[6a]N[6a]2) +JXQ H2 H(C[5a]N[5a]2) +JXQ H3 H(CN[5a]CH) +JXQ H4 H(CN[5a]CH) +JXQ H5 H(CCCH) +JXQ H6 H(CCCH) +JXQ H7 H(CCCH) +JXQ H8 H(CCCH) +JXQ H9 H(CCCH) +JXQ H10 H(CCCH) +JXQ H11 H(CC) +JXQ H12 H(NC[6a]H) +JXQ H13 H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JXQ C6 N6 SINGLE n 1.330 0.0100 1.330 0.0100 -JXQ C9C C9D SINGLE n 1.524 0.0200 1.524 0.0200 -JXQ C9D C9E SINGLE n 1.485 0.0200 1.485 0.0200 -JXQ C6 N1 DOUBLE y 1.354 0.0100 1.354 0.0100 -JXQ C5 C6 SINGLE y 1.408 0.0100 1.408 0.0100 -JXQ C2 N1 SINGLE y 1.339 0.0100 1.339 0.0100 -JXQ C9B C9C SINGLE n 1.518 0.0200 1.518 0.0200 -JXQ C5 N7 SINGLE y 1.388 0.0100 1.388 0.0100 -JXQ C8 N7 DOUBLE y 1.313 0.0100 1.313 0.0100 -JXQ C5 C4 DOUBLE y 1.382 0.0100 1.382 0.0100 -JXQ C9E C9F TRIPLE n 1.180 0.0167 1.180 0.0167 -JXQ C2 N3 DOUBLE y 1.330 0.0100 1.330 0.0100 -JXQ C8 N9 SINGLE y 1.355 0.0153 1.355 0.0153 -JXQ C4 N3 SINGLE y 1.345 0.0100 1.345 0.0100 -JXQ C4 N9 SINGLE y 1.373 0.0100 1.373 0.0100 -JXQ C9A N9 SINGLE n 1.462 0.0100 1.462 0.0100 -JXQ C9A C9B SINGLE n 1.518 0.0169 1.518 0.0169 -JXQ C2 H1 SINGLE n 1.082 0.0130 0.945 0.0200 -JXQ C8 H2 SINGLE n 1.082 0.0130 0.948 0.0200 -JXQ C9A H3 SINGLE n 1.089 0.0100 0.978 0.0180 -JXQ C9A H4 SINGLE n 1.089 0.0100 0.978 0.0180 -JXQ C9B H5 SINGLE n 1.089 0.0100 0.981 0.0160 -JXQ C9B H6 SINGLE n 1.089 0.0100 0.981 0.0160 -JXQ C9C H7 SINGLE n 1.089 0.0100 0.980 0.0146 -JXQ C9C H8 SINGLE n 1.089 0.0100 0.980 0.0146 -JXQ C9D H9 SINGLE n 1.089 0.0100 0.983 0.0183 -JXQ C9D H10 SINGLE n 1.089 0.0100 0.983 0.0183 -JXQ C9F H11 SINGLE n 1.048 0.0100 0.950 0.0200 -JXQ N6 H12 SINGLE n 1.016 0.0100 0.877 0.0200 -JXQ N6 H13 SINGLE n 1.016 0.0100 0.877 0.0200 +JXQ C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +JXQ C9C C9D SINGLE n 1.523 0.0200 1.523 0.0200 +JXQ C9D C9E SINGLE n 1.465 0.0110 1.465 0.0110 +JXQ C6 N1 DOUBLE y 1.355 0.0106 1.355 0.0106 +JXQ C5 C6 SINGLE y 1.407 0.0100 1.407 0.0100 +JXQ C2 N1 SINGLE y 1.338 0.0100 1.338 0.0100 +JXQ C9B C9C SINGLE n 1.517 0.0196 1.517 0.0196 +JXQ C5 N7 SINGLE y 1.388 0.0100 1.388 0.0100 +JXQ C8 N7 DOUBLE y 1.314 0.0100 1.314 0.0100 +JXQ C5 C4 DOUBLE y 1.383 0.0100 1.383 0.0100 +JXQ C9E C9F TRIPLE n 1.178 0.0132 1.178 0.0132 +JXQ C2 N3 DOUBLE y 1.329 0.0100 1.329 0.0100 +JXQ C8 N9 SINGLE y 1.369 0.0100 1.369 0.0100 +JXQ C4 N3 SINGLE y 1.346 0.0100 1.346 0.0100 +JXQ C4 N9 SINGLE y 1.372 0.0100 1.372 0.0100 +JXQ C9A N9 SINGLE n 1.464 0.0100 1.464 0.0100 +JXQ C9A C9B SINGLE n 1.520 0.0199 1.520 0.0199 +JXQ C2 H1 SINGLE n 1.085 0.0150 0.946 0.0200 +JXQ C8 H2 SINGLE n 1.085 0.0150 0.946 0.0200 +JXQ C9A H3 SINGLE n 1.092 0.0100 0.979 0.0105 +JXQ C9A H4 SINGLE n 1.092 0.0100 0.979 0.0105 +JXQ C9B H5 SINGLE n 1.092 0.0100 0.982 0.0161 +JXQ C9B H6 SINGLE n 1.092 0.0100 0.982 0.0161 +JXQ C9C H7 SINGLE n 1.092 0.0100 0.982 0.0149 +JXQ C9C H8 SINGLE n 1.092 0.0100 0.982 0.0149 +JXQ C9D H9 SINGLE n 1.092 0.0100 0.979 0.0200 +JXQ C9D H10 SINGLE n 1.092 0.0100 0.979 0.0200 +JXQ C9F H11 SINGLE n 1.044 0.0220 0.953 0.0200 +JXQ N6 H12 SINGLE n 1.013 0.0120 0.880 0.0200 +JXQ N6 H13 SINGLE n 1.013 0.0120 0.880 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -97,56 +132,57 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JXQ C6 C5 N7 132.485 1.50 -JXQ C6 C5 C4 116.969 1.50 -JXQ N7 C5 C4 110.546 1.50 -JXQ N6 C6 N1 118.773 1.50 -JXQ N6 C6 C5 123.765 1.50 -JXQ N1 C6 C5 117.462 1.50 -JXQ N1 C2 N3 129.385 1.50 -JXQ N1 C2 H1 115.286 1.50 -JXQ N3 C2 H1 115.329 1.50 -JXQ C5 C4 N3 127.116 1.50 -JXQ C5 C4 N9 105.986 1.50 -JXQ N3 C4 N9 126.898 1.50 -JXQ N7 C8 N9 114.123 1.50 -JXQ N7 C8 H2 123.204 1.50 -JXQ N9 C8 H2 122.673 1.50 -JXQ N9 C9A C9B 113.402 1.50 -JXQ N9 C9A H3 108.938 1.50 -JXQ N9 C9A H4 108.938 1.50 -JXQ C9B C9A H3 109.079 1.50 -JXQ C9B C9A H4 109.079 1.50 -JXQ H3 C9A H4 107.797 1.50 -JXQ C9C C9B C9A 112.575 1.89 -JXQ C9C C9B H5 108.980 1.50 -JXQ C9C C9B H6 108.980 1.50 -JXQ C9A C9B H5 108.983 1.50 -JXQ C9A C9B H6 108.983 1.50 -JXQ H5 C9B H6 107.897 1.50 -JXQ C9D C9C C9B 114.371 2.50 -JXQ C9D C9C H7 108.651 1.50 -JXQ C9D C9C H8 108.651 1.50 -JXQ C9B C9C H7 108.846 1.50 -JXQ C9B C9C H8 108.846 1.50 -JXQ H7 C9C H8 107.646 1.50 -JXQ C9C C9D C9E 112.608 2.15 -JXQ C9C C9D H9 109.246 1.50 -JXQ C9C C9D H10 109.246 1.50 -JXQ C9E C9D H9 108.843 1.50 -JXQ C9E C9D H10 108.843 1.50 -JXQ H9 C9D H10 107.879 1.85 -JXQ C9D C9E C9F 177.570 1.50 -JXQ C9E C9F H11 179.884 1.50 -JXQ C6 N1 C2 118.575 1.50 -JXQ C2 N3 C4 110.494 1.50 -JXQ C6 N6 H12 119.723 1.50 -JXQ C6 N6 H13 119.723 1.50 -JXQ H12 N6 H13 120.554 1.88 -JXQ C5 N7 C8 103.549 1.50 -JXQ C8 N9 C4 105.785 1.50 -JXQ C8 N9 C9A 127.331 1.50 -JXQ C4 N9 C9A 126.894 1.50 +JXQ C6 C5 N7 132.507 1.50 +JXQ C6 C5 C4 117.005 1.50 +JXQ N7 C5 C4 110.488 1.50 +JXQ N6 C6 N1 118.848 1.50 +JXQ N6 C6 C5 123.769 1.50 +JXQ N1 C6 C5 117.383 1.50 +JXQ N1 C2 N3 129.218 1.50 +JXQ N1 C2 H1 115.359 1.50 +JXQ N3 C2 H1 115.423 1.50 +JXQ C5 C4 N3 126.905 1.50 +JXQ C5 C4 N9 105.963 1.50 +JXQ N3 C4 N9 127.132 1.50 +JXQ N7 C8 N9 114.059 1.50 +JXQ N7 C8 H2 123.236 1.50 +JXQ N9 C8 H2 122.698 1.50 +JXQ N9 C9A C9B 112.803 1.50 +JXQ N9 C9A H3 109.019 1.50 +JXQ N9 C9A H4 109.019 1.50 +JXQ C9B C9A H3 109.163 1.50 +JXQ C9B C9A H4 109.163 1.50 +JXQ H3 C9A H4 107.828 1.50 +JXQ C9C C9B C9A 113.108 3.00 +JXQ C9C C9B H5 108.961 1.50 +JXQ C9C C9B H6 108.961 1.50 +JXQ C9A C9B H5 109.117 2.01 +JXQ C9A C9B H6 109.117 2.01 +JXQ H5 C9B H6 107.913 1.50 +JXQ C9D C9C C9B 112.948 3.00 +JXQ C9D C9C H7 108.822 1.50 +JXQ C9D C9C H8 108.822 1.50 +JXQ C9B C9C H7 108.887 1.50 +JXQ C9B C9C H8 108.887 1.50 +JXQ H7 C9C H8 107.566 1.82 +JXQ C9C C9D C9E 113.216 3.00 +JXQ C9C C9D H9 109.283 1.50 +JXQ C9C C9D H10 109.283 1.50 +JXQ C9E C9D H9 108.996 1.50 +JXQ C9E C9D H10 108.996 1.50 +JXQ H9 C9D H10 107.484 3.00 +JXQ C9D C9E C9F 180.000 3.00 +JXQ C9E C9F H11 180.000 3.00 +JXQ C6 N1 C2 118.611 1.50 +JXQ C2 N3 C4 110.877 1.50 +JXQ C6 N6 H12 119.818 3.00 +JXQ C6 N6 H13 119.818 3.00 +JXQ H12 N6 H13 120.363 3.00 +JXQ C5 N7 C8 103.623 1.50 +JXQ C8 N9 C4 105.876 1.50 +JXQ C8 N9 C9A 127.797 1.50 +JXQ C4 N9 C9A 126.328 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -157,63 +193,87 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JXQ const_sp2_sp2_4 N7 C5 C6 N6 0.000 5.0 2 -JXQ const_14 C6 C5 N7 C8 180.000 10.0 2 -JXQ const_25 N3 C4 C5 C6 0.000 10.0 2 -JXQ const_sp2_sp2_6 N6 C6 N1 C2 180.000 5.0 2 -JXQ sp2_sp2_3 N1 C6 N6 H12 0.000 5.0 2 -JXQ const_sp2_sp2_7 N3 C2 N1 C6 0.000 5.0 2 -JXQ const_sp2_sp2_9 N1 C2 N3 C4 0.000 5.0 2 -JXQ const_11 C5 C4 N3 C2 0.000 10.0 2 -JXQ const_22 C5 C4 N9 C9A 180.000 10.0 2 -JXQ const_15 N9 C8 N7 C5 0.000 10.0 2 -JXQ const_18 N7 C8 N9 C9A 180.000 10.0 2 -JXQ sp2_sp3_2 C8 N9 C9A C9B -90.000 10.0 6 -JXQ sp3_sp3_22 N9 C9A C9B C9C 180.000 10.0 3 -JXQ sp3_sp3_13 C9A C9B C9C C9D 180.000 10.0 3 -JXQ sp3_sp3_1 C9B C9C C9D C9E 180.000 10.0 3 -JXQ sp3_sp3_10 C9F C9E C9D C9C 180.000 10.0 3 -JXQ other_tor_1 C9D C9E C9F H11 180.000 10.0 1 +JXQ const_0 N7 C5 C6 N6 0.000 0.0 1 +JXQ const_1 C6 C5 N7 C8 180.000 0.0 1 +JXQ const_2 N3 C4 C5 C6 0.000 0.0 1 +JXQ const_3 N6 C6 N1 C2 180.000 0.0 1 +JXQ sp2_sp2_1 N1 C6 N6 H12 0.000 5.0 2 +JXQ const_4 N3 C2 N1 C6 0.000 0.0 1 +JXQ const_5 N1 C2 N3 C4 0.000 0.0 1 +JXQ const_6 C5 C4 N3 C2 0.000 0.0 1 +JXQ const_7 C5 C4 N9 C9A 180.000 0.0 1 +JXQ const_8 N9 C8 N7 C5 0.000 0.0 1 +JXQ const_9 N7 C8 N9 C9A 180.000 0.0 1 +JXQ sp2_sp3_1 C8 N9 C9A C9B -90.000 20.0 6 +JXQ sp3_sp3_1 N9 C9A C9B C9C 180.000 10.0 3 +JXQ sp3_sp3_2 C9A C9B C9C C9D 180.000 10.0 3 +JXQ sp3_sp3_3 C9B C9C C9D C9E 180.000 10.0 3 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JXQ plan-1 C2 0.020 -JXQ plan-1 C4 0.020 -JXQ plan-1 C5 0.020 -JXQ plan-1 C6 0.020 -JXQ plan-1 C8 0.020 -JXQ plan-1 C9A 0.020 -JXQ plan-1 H1 0.020 -JXQ plan-1 H2 0.020 -JXQ plan-1 N1 0.020 -JXQ plan-1 N3 0.020 -JXQ plan-1 N6 0.020 -JXQ plan-1 N7 0.020 -JXQ plan-1 N9 0.020 -JXQ plan-2 C6 0.020 -JXQ plan-2 H12 0.020 -JXQ plan-2 H13 0.020 -JXQ plan-2 N6 0.020 +JXQ plan-1 C2 0.020 +JXQ plan-1 C4 0.020 +JXQ plan-1 C5 0.020 +JXQ plan-1 C6 0.020 +JXQ plan-1 H1 0.020 +JXQ plan-1 N1 0.020 +JXQ plan-1 N3 0.020 +JXQ plan-1 N6 0.020 +JXQ plan-1 N7 0.020 +JXQ plan-1 N9 0.020 +JXQ plan-2 C4 0.020 +JXQ plan-2 C5 0.020 +JXQ plan-2 C6 0.020 +JXQ plan-2 C8 0.020 +JXQ plan-2 C9A 0.020 +JXQ plan-2 H2 0.020 +JXQ plan-2 N3 0.020 +JXQ plan-2 N7 0.020 +JXQ plan-2 N9 0.020 +JXQ plan-3 C6 0.020 +JXQ plan-3 H12 0.020 +JXQ plan-3 H13 0.020 +JXQ plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JXQ ring-1 C5 YES +JXQ ring-1 C6 YES +JXQ ring-1 C2 YES +JXQ ring-1 C4 YES +JXQ ring-1 N1 YES +JXQ ring-1 N3 YES +JXQ ring-2 C5 YES +JXQ ring-2 C4 YES +JXQ ring-2 C8 YES +JXQ ring-2 N7 YES +JXQ ring-2 N9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JXQ InChI InChI 1.03 InChI=1S/C11H13N5/c1-2-3-4-5-6-16-8-15-9-10(12)13-7-14-11(9)16/h1,7-8H,3-6H2,(H2,12,13,14) -JXQ InChIKey InChI 1.03 VJWZTRUHTCSPRU-UHFFFAOYSA-N -JXQ SMILES_CANONICAL CACTVS 3.385 Nc1ncnc2n(CCCCC#C)cnc12 -JXQ SMILES CACTVS 3.385 Nc1ncnc2n(CCCCC#C)cnc12 -JXQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C#CCCCCn1cnc2c1ncnc2N -JXQ SMILES "OpenEye OEToolkits" 2.0.7 C#CCCCCn1cnc2c1ncnc2N +JXQ InChI InChI 1.03 "InChI=1S/C11H13N5/c1-2-3-4-5-6-16-8-15-9-10(12)13-7-14-11(9)16/h1,7-8H,3-6H2,(H2,12,13,14)" +JXQ InChIKey InChI 1.03 VJWZTRUHTCSPRU-UHFFFAOYSA-N +JXQ SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(CCCCC#C)cnc12" +JXQ SMILES CACTVS 3.385 "Nc1ncnc2n(CCCCC#C)cnc12" +JXQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C#CCCCCn1cnc2c1ncnc2N" +JXQ SMILES "OpenEye OEToolkits" 2.0.7 "C#CCCCCn1cnc2c1ncnc2N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JXQ acedrg 243 "dictionary generator" -JXQ acedrg_database 11 "data source" -JXQ rdkit 2017.03.2 "Chemoinformatics tool" -JXQ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JXQ acedrg 326 "dictionary generator" +JXQ acedrg_database 12 "data source" +JXQ rdkit 2023.03.3 "Chemoinformatics tool" +JXQ servalcat 0.4.120 'optimization tool' diff --git a/j/JXT.cif b/j/JXT.cif index f98345583..e84ffbd06 100644 --- a/j/JXT.cif +++ b/j/JXT.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,82 +7,115 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JXT JXT 8-bromanyl-9-pent-4-ynyl-purin-6-amine NON-POLYMER 26 16 . -# +JXT JXT 8-bromanyl-9-pent-4-ynyl-purin-6-amine NON-POLYMER 26 16 . + data_comp_JXT -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JXT C5 C CR56 0 19.736 12.789 12.100 -JXT C4 C CR56 0 19.937 11.546 12.671 -JXT C2 C CR16 0 22.025 11.453 11.970 -JXT N6 N NH2 0 20.783 14.550 10.814 -JXT C6 C CR6 0 20.828 13.363 11.412 -JXT C8 C CR5 0 17.879 12.239 13.051 -JXT CAA C CSP 0 19.628 6.314 14.978 -JXT CAD C CSP 0 18.713 6.873 14.482 -JXT CAF C CH2 0 17.570 7.611 13.888 -JXT CAG C CH2 0 18.008 8.848 13.109 -JXT CAH C CH2 0 18.482 9.976 14.005 -JXT N1 N NRD6 0 21.984 12.651 11.365 -JXT N3 N NRD6 0 21.065 10.816 12.644 -JXT N7 N NRD5 0 18.434 13.203 12.353 -JXT N9 N NR5 0 18.750 11.210 13.272 -JXT BR8 BR BR 0 16.124 12.314 13.641 -JXT H1 H H 0 22.850 10.997 11.910 -JXT H2 H H 0 20.074 14.776 10.350 -JXT H3 H H 0 21.463 15.100 10.887 -JXT H4 H H 0 20.363 5.896 15.415 -JXT H5 H H 0 16.958 7.883 14.607 -JXT H6 H H 0 17.080 7.008 13.286 -JXT H7 H H 0 17.256 9.166 12.567 -JXT H8 H H 0 18.734 8.599 12.499 -JXT H9 H H 0 19.300 9.697 14.462 -JXT H10 H H 0 17.805 10.149 14.688 +JXT C5 C1 C CR56 0 19.740 12.839 12.239 +JXT C4 C2 C CR56 0 19.895 11.678 12.973 +JXT C2 C3 C CR16 0 22.084 11.757 12.810 +JXT N6 N1 N NH2 0 20.916 14.592 11.058 +JXT C6 C4 C CR6 0 20.912 13.469 11.777 +JXT C8 C5 C CR5 0 17.755 12.170 12.769 +JXT CAA C6 C CSP 0 19.872 6.362 14.882 +JXT CAD C7 C CSP 0 18.905 6.897 14.473 +JXT CAF C8 C CH2 0 17.703 7.562 13.962 +JXT CAG C9 C CH2 0 18.005 8.854 13.204 +JXT CAH C10 C CH2 0 18.286 10.070 14.083 +JXT N1 N2 N N20 0 22.095 12.884 12.089 +JXT N3 N3 N N20 0 21.049 11.080 13.297 +JXT N7 N4 N N20 0 18.391 13.134 12.120 +JXT N9 N5 N NH0 0 18.629 11.263 13.304 +JXT BR8 BR1 BR BR 0 15.906 12.110 12.900 +JXT H1 H1 H H 0 22.935 11.390 13.001 +JXT H2 H2 H H 0 21.678 14.946 10.792 +JXT H3 H3 H H 0 20.155 14.982 10.848 +JXT H4 H4 H H 0 20.654 5.930 15.214 +JXT H5 H5 H H 0 17.237 6.949 13.358 +JXT H6 H6 H H 0 17.094 7.740 14.709 +JXT H7 H7 H H 0 17.244 9.062 12.625 +JXT H8 H8 H H 0 18.781 8.706 12.628 +JXT H9 H9 H H 0 19.025 9.866 14.691 +JXT H10 H10 H H 0 17.496 10.263 14.628 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JXT C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|Br<1>,1|C<3>,1|C<4>} +JXT C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|Br<1>,1|H<1>,1|N<2>,1|N<3>} +JXT C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +JXT N6 N(C[6a]C[5a,6a]N[6a])(H)2 +JXT C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +JXT C8 C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(Br){1|C<3>,1|N<2>} +JXT CAA C(CC)(H) +JXT CAD C(CCHH)(CH) +JXT CAF C(CCHH)(CC)(H)2 +JXT CAG C(CN[5a]HH)(CCHH)(H)2 +JXT CAH C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2 +JXT N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +JXT N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +JXT N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Br){1|C<4>,1|N<3>,2|N<2>} +JXT N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]Br)(CCHH){2|C<3>} +JXT BR8 Br(C[5a]N[5a]2) +JXT H1 H(C[6a]N[6a]2) +JXT H2 H(NC[6a]H) +JXT H3 H(NC[6a]H) +JXT H4 H(CC) +JXT H5 H(CCCH) +JXT H6 H(CCCH) +JXT H7 H(CCCH) +JXT H8 H(CCCH) +JXT H9 H(CN[5a]CH) +JXT H10 H(CN[5a]CH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JXT N6 C6 SINGLE n 1.330 0.0100 1.330 0.0100 -JXT C6 N1 SINGLE y 1.354 0.0100 1.354 0.0100 -JXT C5 C6 DOUBLE y 1.409 0.0100 1.409 0.0100 -JXT C2 N1 DOUBLE y 1.339 0.0100 1.339 0.0100 -JXT C5 N7 SINGLE y 1.391 0.0100 1.391 0.0100 -JXT C8 N7 DOUBLE y 1.311 0.0100 1.311 0.0100 -JXT C5 C4 SINGLE y 1.383 0.0100 1.383 0.0100 -JXT C2 N3 SINGLE y 1.330 0.0100 1.330 0.0100 -JXT C8 BR8 SINGLE n 1.852 0.0100 1.852 0.0100 -JXT C8 N9 SINGLE y 1.355 0.0152 1.355 0.0152 -JXT C4 N3 DOUBLE y 1.341 0.0100 1.341 0.0100 -JXT C4 N9 SINGLE y 1.372 0.0100 1.372 0.0100 -JXT CAF CAG SINGLE n 1.526 0.0105 1.526 0.0105 -JXT CAG CAH SINGLE n 1.516 0.0135 1.516 0.0135 -JXT CAH N9 SINGLE n 1.459 0.0100 1.459 0.0100 -JXT CAD CAF SINGLE n 1.485 0.0200 1.485 0.0200 -JXT CAA CAD TRIPLE n 1.180 0.0167 1.180 0.0167 -JXT C2 H1 SINGLE n 1.082 0.0130 0.945 0.0200 -JXT N6 H2 SINGLE n 1.016 0.0100 0.877 0.0200 -JXT N6 H3 SINGLE n 1.016 0.0100 0.877 0.0200 -JXT CAA H4 SINGLE n 1.048 0.0100 0.950 0.0200 -JXT CAF H5 SINGLE n 1.089 0.0100 0.983 0.0183 -JXT CAF H6 SINGLE n 1.089 0.0100 0.983 0.0183 -JXT CAG H7 SINGLE n 1.089 0.0100 0.980 0.0146 -JXT CAG H8 SINGLE n 1.089 0.0100 0.980 0.0146 -JXT CAH H9 SINGLE n 1.089 0.0100 0.978 0.0180 -JXT CAH H10 SINGLE n 1.089 0.0100 0.978 0.0180 +JXT N6 C6 SINGLE n 1.332 0.0107 1.332 0.0107 +JXT C6 N1 SINGLE y 1.355 0.0106 1.355 0.0106 +JXT C5 C6 DOUBLE y 1.408 0.0100 1.408 0.0100 +JXT C2 N1 DOUBLE y 1.338 0.0100 1.338 0.0100 +JXT C5 N7 SINGLE y 1.388 0.0100 1.388 0.0100 +JXT C8 N7 DOUBLE y 1.322 0.0200 1.322 0.0200 +JXT C5 C4 SINGLE y 1.384 0.0100 1.384 0.0100 +JXT C2 N3 SINGLE y 1.329 0.0100 1.329 0.0100 +JXT C8 BR8 SINGLE n 1.854 0.0155 1.854 0.0155 +JXT C8 N9 SINGLE y 1.365 0.0121 1.365 0.0121 +JXT C4 N3 DOUBLE y 1.340 0.0100 1.340 0.0100 +JXT C4 N9 SINGLE y 1.371 0.0100 1.371 0.0100 +JXT CAF CAG SINGLE n 1.526 0.0100 1.526 0.0100 +JXT CAG CAH SINGLE n 1.518 0.0194 1.518 0.0194 +JXT CAH N9 SINGLE n 1.465 0.0100 1.465 0.0100 +JXT CAD CAF SINGLE n 1.465 0.0110 1.465 0.0110 +JXT CAA CAD TRIPLE n 1.178 0.0132 1.178 0.0132 +JXT C2 H1 SINGLE n 1.085 0.0150 0.946 0.0200 +JXT N6 H2 SINGLE n 1.013 0.0120 0.880 0.0200 +JXT N6 H3 SINGLE n 1.013 0.0120 0.880 0.0200 +JXT CAA H4 SINGLE n 1.044 0.0220 0.953 0.0200 +JXT CAF H5 SINGLE n 1.092 0.0100 0.979 0.0200 +JXT CAF H6 SINGLE n 1.092 0.0100 0.979 0.0200 +JXT CAG H7 SINGLE n 1.092 0.0100 0.978 0.0135 +JXT CAG H8 SINGLE n 1.092 0.0100 0.978 0.0135 +JXT CAH H9 SINGLE n 1.092 0.0100 0.979 0.0105 +JXT CAH H10 SINGLE n 1.092 0.0100 0.979 0.0105 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -91,50 +123,51 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JXT C6 C5 N7 133.091 1.50 -JXT C6 C5 C4 116.969 1.50 -JXT N7 C5 C4 109.941 1.50 -JXT C5 C4 N3 127.116 1.50 -JXT C5 C4 N9 106.481 1.50 -JXT N3 C4 N9 126.403 1.50 -JXT N1 C2 N3 129.385 1.50 -JXT N1 C2 H1 115.286 1.50 -JXT N3 C2 H1 115.329 1.50 -JXT C6 N6 H2 119.723 1.50 -JXT C6 N6 H3 119.723 1.50 -JXT H2 N6 H3 120.554 1.88 -JXT N6 C6 N1 118.773 1.50 -JXT N6 C6 C5 123.765 1.50 -JXT N1 C6 C5 117.462 1.50 -JXT N7 C8 BR8 123.786 2.14 -JXT N7 C8 N9 110.759 1.50 -JXT BR8 C8 N9 125.455 1.50 -JXT CAD CAA H4 179.884 1.50 -JXT CAF CAD CAA 177.570 1.50 -JXT CAG CAF CAD 112.608 2.15 -JXT CAG CAF H5 109.163 1.50 -JXT CAG CAF H6 109.163 1.50 -JXT CAD CAF H5 108.843 1.50 -JXT CAD CAF H6 108.843 1.50 -JXT H5 CAF H6 107.879 1.85 -JXT CAF CAG CAH 112.929 1.50 -JXT CAF CAG H7 108.914 1.50 -JXT CAF CAG H8 108.914 1.50 -JXT CAH CAG H7 108.983 1.50 -JXT CAH CAG H8 108.983 1.50 -JXT H7 CAG H8 107.897 1.50 -JXT CAG CAH N9 112.914 1.50 -JXT CAG CAH H9 109.079 1.50 -JXT CAG CAH H10 109.079 1.50 -JXT N9 CAH H9 108.820 1.50 -JXT N9 CAH H10 108.820 1.50 -JXT H9 CAH H10 107.797 1.50 -JXT C6 N1 C2 118.575 1.50 -JXT C2 N3 C4 110.494 1.50 -JXT C5 N7 C8 105.916 1.50 -JXT C8 N9 C4 106.903 1.50 -JXT C8 N9 CAH 126.751 1.50 -JXT C4 N9 CAH 126.346 1.50 +JXT C6 C5 N7 133.041 1.50 +JXT C6 C5 C4 117.005 1.50 +JXT N7 C5 C4 109.953 1.50 +JXT C5 C4 N3 126.905 1.50 +JXT C5 C4 N9 106.453 1.50 +JXT N3 C4 N9 126.642 1.50 +JXT N1 C2 N3 129.218 1.50 +JXT N1 C2 H1 115.359 1.50 +JXT N3 C2 H1 115.423 1.50 +JXT C6 N6 H2 119.818 3.00 +JXT C6 N6 H3 119.818 3.00 +JXT H2 N6 H3 120.363 3.00 +JXT N6 C6 N1 118.848 1.50 +JXT N6 C6 C5 123.769 1.50 +JXT N1 C6 C5 117.383 1.50 +JXT N7 C8 BR8 123.559 3.00 +JXT N7 C8 N9 110.604 2.90 +JXT BR8 C8 N9 125.838 1.73 +JXT CAD CAA H4 180.000 3.00 +JXT CAF CAD CAA 180.000 3.00 +JXT CAG CAF CAD 112.471 3.00 +JXT CAG CAF H5 109.168 2.68 +JXT CAG CAF H6 109.168 2.68 +JXT CAD CAF H5 108.996 1.50 +JXT CAD CAF H6 108.996 1.50 +JXT H5 CAF H6 107.484 3.00 +JXT CAF CAG CAH 112.709 2.67 +JXT CAF CAG H7 109.052 1.50 +JXT CAF CAG H8 109.052 1.50 +JXT CAH CAG H7 109.117 2.01 +JXT CAH CAG H8 109.117 2.01 +JXT H7 CAG H8 107.913 1.50 +JXT CAG CAH N9 112.811 1.74 +JXT CAG CAH H9 109.163 1.50 +JXT CAG CAH H10 109.163 1.50 +JXT N9 CAH H9 108.839 1.50 +JXT N9 CAH H10 108.839 1.50 +JXT H9 CAH H10 107.828 1.50 +JXT C6 N1 C2 118.611 1.50 +JXT C2 N3 C4 110.877 1.50 +JXT C5 N7 C8 105.935 1.50 +JXT C8 N9 C4 107.055 2.03 +JXT C8 N9 CAH 126.523 3.00 +JXT C4 N9 CAH 126.422 2.15 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -145,62 +178,86 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JXT const_25 N3 C4 C5 C6 0.000 10.0 2 -JXT const_14 C6 C5 N7 C8 180.000 10.0 2 -JXT const_sp2_sp2_4 N7 C5 C6 N6 0.000 5.0 2 -JXT sp2_sp3_2 C8 N9 CAH CAG -90.000 10.0 6 -JXT const_11 C5 C4 N3 C2 0.000 10.0 2 -JXT const_22 C5 C4 N9 CAH 180.000 10.0 2 -JXT const_sp2_sp2_7 N3 C2 N1 C6 0.000 5.0 2 -JXT const_sp2_sp2_9 N1 C2 N3 C4 0.000 5.0 2 -JXT sp2_sp2_3 N1 C6 N6 H2 0.000 5.0 2 -JXT const_sp2_sp2_6 N6 C6 N1 C2 180.000 5.0 2 -JXT const_16 BR8 C8 N7 C5 180.000 10.0 2 -JXT const_20 BR8 C8 N9 CAH 0.000 10.0 2 -JXT other_tor_1 H4 CAA CAD CAF 180.000 10.0 1 -JXT sp3_sp3_19 CAA CAD CAF CAG 180.000 10.0 3 -JXT sp3_sp3_1 CAD CAF CAG CAH 180.000 10.0 3 -JXT sp3_sp3_10 CAF CAG CAH N9 180.000 10.0 3 +JXT const_0 N3 C4 C5 C6 0.000 0.0 1 +JXT const_1 C6 C5 N7 C8 180.000 0.0 1 +JXT const_2 N7 C5 C6 N6 0.000 0.0 1 +JXT sp2_sp3_1 C8 N9 CAH CAG -90.000 20.0 6 +JXT const_3 C5 C4 N3 C2 0.000 0.0 1 +JXT const_4 C5 C4 N9 CAH 180.000 0.0 1 +JXT const_5 N3 C2 N1 C6 0.000 0.0 1 +JXT const_6 N1 C2 N3 C4 0.000 0.0 1 +JXT sp2_sp2_1 N1 C6 N6 H2 0.000 5.0 2 +JXT const_7 N6 C6 N1 C2 180.000 0.0 1 +JXT const_8 BR8 C8 N7 C5 180.000 0.0 1 +JXT const_9 BR8 C8 N9 CAH 0.000 0.0 1 +JXT sp3_sp3_1 CAD CAF CAG CAH 180.000 10.0 3 +JXT sp3_sp3_2 CAF CAG CAH N9 180.000 10.0 3 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JXT plan-1 BR8 0.020 -JXT plan-1 C2 0.020 -JXT plan-1 C4 0.020 -JXT plan-1 C5 0.020 -JXT plan-1 C6 0.020 -JXT plan-1 C8 0.020 -JXT plan-1 CAH 0.020 -JXT plan-1 H1 0.020 -JXT plan-1 N1 0.020 -JXT plan-1 N3 0.020 -JXT plan-1 N6 0.020 -JXT plan-1 N7 0.020 -JXT plan-1 N9 0.020 -JXT plan-2 C6 0.020 -JXT plan-2 H2 0.020 -JXT plan-2 H3 0.020 -JXT plan-2 N6 0.020 +JXT plan-1 C2 0.020 +JXT plan-1 C4 0.020 +JXT plan-1 C5 0.020 +JXT plan-1 C6 0.020 +JXT plan-1 H1 0.020 +JXT plan-1 N1 0.020 +JXT plan-1 N3 0.020 +JXT plan-1 N6 0.020 +JXT plan-1 N7 0.020 +JXT plan-1 N9 0.020 +JXT plan-2 BR8 0.020 +JXT plan-2 C4 0.020 +JXT plan-2 C5 0.020 +JXT plan-2 C6 0.020 +JXT plan-2 C8 0.020 +JXT plan-2 CAH 0.020 +JXT plan-2 N3 0.020 +JXT plan-2 N7 0.020 +JXT plan-2 N9 0.020 +JXT plan-3 C6 0.020 +JXT plan-3 H2 0.020 +JXT plan-3 H3 0.020 +JXT plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JXT ring-1 C5 YES +JXT ring-1 C4 YES +JXT ring-1 C2 YES +JXT ring-1 C6 YES +JXT ring-1 N1 YES +JXT ring-1 N3 YES +JXT ring-2 C5 YES +JXT ring-2 C4 YES +JXT ring-2 C8 YES +JXT ring-2 N7 YES +JXT ring-2 N9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JXT InChI InChI 1.03 InChI=1S/C10H10BrN5/c1-2-3-4-5-16-9-7(15-10(16)11)8(12)13-6-14-9/h1,6H,3-5H2,(H2,12,13,14) -JXT InChIKey InChI 1.03 WCMPBWUQKLZDKB-UHFFFAOYSA-N -JXT SMILES_CANONICAL CACTVS 3.385 Nc1ncnc2n(CCCC#C)c(Br)nc12 -JXT SMILES CACTVS 3.385 Nc1ncnc2n(CCCC#C)c(Br)nc12 -JXT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C#CCCCn1c2c(c(ncn2)N)nc1Br -JXT SMILES "OpenEye OEToolkits" 2.0.7 C#CCCCn1c2c(c(ncn2)N)nc1Br +JXT InChI InChI 1.03 "InChI=1S/C10H10BrN5/c1-2-3-4-5-16-9-7(15-10(16)11)8(12)13-6-14-9/h1,6H,3-5H2,(H2,12,13,14)" +JXT InChIKey InChI 1.03 WCMPBWUQKLZDKB-UHFFFAOYSA-N +JXT SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(CCCC#C)c(Br)nc12" +JXT SMILES CACTVS 3.385 "Nc1ncnc2n(CCCC#C)c(Br)nc12" +JXT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C#CCCCn1c2c(c(ncn2)N)nc1Br" +JXT SMILES "OpenEye OEToolkits" 2.0.7 "C#CCCCn1c2c(c(ncn2)N)nc1Br" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JXT acedrg 243 "dictionary generator" -JXT acedrg_database 11 "data source" -JXT rdkit 2017.03.2 "Chemoinformatics tool" -JXT refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JXT acedrg 326 "dictionary generator" +JXT acedrg_database 12 "data source" +JXT rdkit 2023.03.3 "Chemoinformatics tool" +JXT servalcat 0.4.120 'optimization tool' diff --git a/j/JY2.cif b/j/JY2.cif index 0f17ad286..aaf2138b2 100644 --- a/j/JY2.cif +++ b/j/JY2.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,88 +7,124 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JY2 JY2 8-methyl-9-pent-4-ynyl-purin-6-amine NON-POLYMER 29 16 . -# +JY2 JY2 8-methyl-9-pent-4-ynyl-purin-6-amine NON-POLYMER 29 16 . + data_comp_JY2 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JY2 C2 C CR16 0 21.703 11.231 12.045 -JY2 C4 C CR56 0 19.582 11.526 12.562 -JY2 C5 C CR56 0 19.618 12.867 12.222 -JY2 C6 C CR6 0 20.852 13.373 11.755 -JY2 C8 C CR5 0 17.603 12.479 12.877 -JY2 N1 N NRD6 0 21.897 12.508 11.677 -JY2 CAA C CSP 0 14.201 8.150 13.859 -JY2 CAB C CH3 0 16.174 12.622 13.238 -JY2 CAD C CSP 0 15.277 7.965 13.410 -JY2 CAF C CH2 0 16.623 7.816 12.800 -JY2 CAG C CH2 0 17.202 9.143 12.318 -JY2 CAH C CH2 0 17.779 9.980 13.442 -JY2 N3 N NRD6 0 20.595 10.643 12.498 -JY2 N6 N NH2 0 21.041 14.638 11.391 -JY2 N7 N NRD5 0 18.372 13.451 12.424 -JY2 N9 N NT 0 18.294 11.273 12.983 -JY2 H1 H H 0 22.460 10.670 11.974 -JY2 H2 H H 0 13.340 8.273 14.247 -JY2 H3 H H 0 16.033 12.290 14.139 -JY2 H4 H H 0 15.630 12.111 12.617 -JY2 H5 H H 0 15.921 13.558 13.194 -JY2 H6 H H 0 16.561 7.195 12.040 -JY2 H7 H H 0 17.230 7.421 13.464 -JY2 H8 H H 0 16.497 9.654 11.869 -JY2 H9 H H 0 17.907 8.962 11.661 -JY2 H10 H H 0 18.508 9.486 13.868 -JY2 H11 H H 0 17.089 10.134 14.117 -JY2 H12 H H 0 20.678 15.284 11.860 -JY2 H13 H H 0 21.527 14.820 10.684 +JY2 C2 C1 C CR16 0 21.723 11.448 12.704 +JY2 C4 C2 C CR56 0 19.538 11.643 12.839 +JY2 C5 C3 C CR56 0 19.560 12.911 12.290 +JY2 C6 C4 C CR6 0 20.817 13.438 11.937 +JY2 C8 C5 C CR5 0 17.485 12.467 12.684 +JY2 N1 N1 N N20 0 21.903 12.658 12.164 +JY2 CAA C6 C CSP 0 14.365 7.789 13.851 +JY2 CAB C7 C CH3 0 16.008 12.581 12.783 +JY2 CAD C8 C CSP 0 15.503 7.758 13.549 +JY2 CAF C9 C CH2 0 16.919 7.721 13.174 +JY2 CAG C10 C CH2 0 17.433 9.051 12.623 +JY2 CAH C11 C CH2 0 17.724 10.119 13.675 +JY2 N3 N2 N N20 0 20.594 10.852 13.074 +JY2 N6 N3 N NH2 0 20.991 14.646 11.399 +JY2 N7 N4 N N20 0 18.270 13.412 12.203 +JY2 N9 N5 N NH0 0 18.212 11.372 13.089 +JY2 H1 H1 H H 0 22.512 10.944 12.842 +JY2 H2 H2 H H 0 13.444 7.815 14.095 +JY2 H3 H3 H H 0 15.590 11.841 12.313 +JY2 H4 H4 H H 0 15.720 13.419 12.386 +JY2 H5 H5 H H 0 15.743 12.560 13.717 +JY2 H6 H6 H H 0 17.449 7.449 13.953 +JY2 H7 H7 H H 0 17.047 7.031 12.491 +JY2 H8 H8 H H 0 16.771 9.406 11.997 +JY2 H9 H9 H H 0 18.255 8.883 12.119 +JY2 H10 H10 H H 0 18.402 9.779 14.295 +JY2 H11 H11 H H 0 16.914 10.293 14.195 +JY2 H12 H12 H H 0 21.799 14.929 11.194 +JY2 H13 H13 H H 0 20.294 15.163 11.246 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JY2 C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +JY2 C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<4>,1|H<1>,1|N<2>,1|N<3>} +JY2 C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,2|C<4>} +JY2 C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +JY2 C8 C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CH3){1|C<3>,1|N<2>} +JY2 N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +JY2 CAA C(CC)(H) +JY2 CAB C(C[5a]N[5a]2)(H)3 +JY2 CAD C(CCHH)(CH) +JY2 CAF C(CCHH)(CC)(H)2 +JY2 CAG C(CN[5a]HH)(CCHH)(H)2 +JY2 CAH C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2 +JY2 N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +JY2 N6 N(C[6a]C[5a,6a]N[6a])(H)2 +JY2 N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<4>,1|N<3>,2|N<2>} +JY2 N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(CCHH){2|C<3>} +JY2 H1 H(C[6a]N[6a]2) +JY2 H2 H(CC) +JY2 H3 H(CC[5a]HH) +JY2 H4 H(CC[5a]HH) +JY2 H5 H(CC[5a]HH) +JY2 H6 H(CCCH) +JY2 H7 H(CCCH) +JY2 H8 H(CCCH) +JY2 H9 H(CCCH) +JY2 H10 H(CN[5a]CH) +JY2 H11 H(CN[5a]CH) +JY2 H12 H(NC[6a]H) +JY2 H13 H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JY2 C6 N6 SINGLE n 1.330 0.0100 1.330 0.0100 -JY2 C6 N1 SINGLE y 1.354 0.0100 1.354 0.0100 -JY2 C5 C6 DOUBLE y 1.409 0.0100 1.409 0.0100 -JY2 C5 N7 SINGLE y 1.390 0.0100 1.390 0.0100 -JY2 C8 N7 DOUBLE y 1.317 0.0100 1.317 0.0100 -JY2 C2 N1 DOUBLE y 1.339 0.0100 1.339 0.0100 -JY2 C4 C5 SINGLE y 1.383 0.0100 1.383 0.0100 -JY2 CAF CAG SINGLE n 1.526 0.0105 1.526 0.0105 -JY2 CAG CAH SINGLE n 1.516 0.0135 1.516 0.0135 -JY2 C8 CAB SINGLE n 1.480 0.0100 1.480 0.0100 -JY2 C8 N9 SINGLE y 1.389 0.0200 1.389 0.0200 -JY2 C2 N3 SINGLE y 1.330 0.0100 1.330 0.0100 -JY2 CAD CAF SINGLE n 1.485 0.0200 1.485 0.0200 -JY2 C4 N3 DOUBLE y 1.341 0.0100 1.341 0.0100 -JY2 C4 N9 SINGLE y 1.384 0.0181 1.384 0.0181 -JY2 CAH N9 SINGLE n 1.464 0.0101 1.464 0.0101 -JY2 CAA CAD TRIPLE n 1.180 0.0167 1.180 0.0167 -JY2 C2 H1 SINGLE n 1.082 0.0130 0.945 0.0200 -JY2 CAA H2 SINGLE n 1.048 0.0100 0.950 0.0200 -JY2 CAB H3 SINGLE n 1.089 0.0100 0.971 0.0200 -JY2 CAB H4 SINGLE n 1.089 0.0100 0.971 0.0200 -JY2 CAB H5 SINGLE n 1.089 0.0100 0.971 0.0200 -JY2 CAF H6 SINGLE n 1.089 0.0100 0.983 0.0183 -JY2 CAF H7 SINGLE n 1.089 0.0100 0.983 0.0183 -JY2 CAG H8 SINGLE n 1.089 0.0100 0.980 0.0146 -JY2 CAG H9 SINGLE n 1.089 0.0100 0.980 0.0146 -JY2 CAH H10 SINGLE n 1.089 0.0100 0.978 0.0180 -JY2 CAH H11 SINGLE n 1.089 0.0100 0.978 0.0180 -JY2 N6 H12 SINGLE n 1.016 0.0100 0.877 0.0200 -JY2 N6 H13 SINGLE n 1.016 0.0100 0.877 0.0200 +JY2 C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +JY2 C6 N1 SINGLE y 1.355 0.0106 1.355 0.0106 +JY2 C5 C6 DOUBLE y 1.408 0.0100 1.408 0.0100 +JY2 C5 N7 SINGLE y 1.390 0.0152 1.390 0.0152 +JY2 C8 N7 DOUBLE y 1.318 0.0100 1.318 0.0100 +JY2 C2 N1 DOUBLE y 1.338 0.0100 1.338 0.0100 +JY2 C4 C5 SINGLE y 1.384 0.0100 1.384 0.0100 +JY2 CAF CAG SINGLE n 1.526 0.0100 1.526 0.0100 +JY2 CAG CAH SINGLE n 1.518 0.0194 1.518 0.0194 +JY2 C8 CAB SINGLE n 1.483 0.0100 1.483 0.0100 +JY2 C8 N9 SINGLE y 1.363 0.0140 1.363 0.0140 +JY2 C2 N3 SINGLE y 1.329 0.0100 1.329 0.0100 +JY2 CAD CAF SINGLE n 1.465 0.0110 1.465 0.0110 +JY2 C4 N3 DOUBLE y 1.340 0.0100 1.340 0.0100 +JY2 C4 N9 SINGLE y 1.376 0.0128 1.376 0.0128 +JY2 CAH N9 SINGLE n 1.462 0.0100 1.462 0.0100 +JY2 CAA CAD TRIPLE n 1.178 0.0132 1.178 0.0132 +JY2 C2 H1 SINGLE n 1.085 0.0150 0.946 0.0200 +JY2 CAA H2 SINGLE n 1.044 0.0220 0.953 0.0200 +JY2 CAB H3 SINGLE n 1.092 0.0100 0.971 0.0200 +JY2 CAB H4 SINGLE n 1.092 0.0100 0.971 0.0200 +JY2 CAB H5 SINGLE n 1.092 0.0100 0.971 0.0200 +JY2 CAF H6 SINGLE n 1.092 0.0100 0.979 0.0200 +JY2 CAF H7 SINGLE n 1.092 0.0100 0.979 0.0200 +JY2 CAG H8 SINGLE n 1.092 0.0100 0.978 0.0135 +JY2 CAG H9 SINGLE n 1.092 0.0100 0.978 0.0135 +JY2 CAH H10 SINGLE n 1.092 0.0100 0.979 0.0105 +JY2 CAH H11 SINGLE n 1.092 0.0100 0.979 0.0105 +JY2 N6 H12 SINGLE n 1.013 0.0120 0.880 0.0200 +JY2 N6 H13 SINGLE n 1.013 0.0120 0.880 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -97,56 +132,57 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JY2 N1 C2 N3 129.385 1.50 -JY2 N1 C2 H1 115.286 1.50 -JY2 N3 C2 H1 115.329 1.50 -JY2 C5 C4 N3 127.116 1.50 -JY2 C5 C4 N9 107.346 1.69 -JY2 N3 C4 N9 125.538 1.56 -JY2 C6 C5 N7 132.357 1.50 -JY2 C6 C5 C4 116.969 1.50 -JY2 N7 C5 C4 110.675 1.50 -JY2 N6 C6 N1 118.773 1.50 -JY2 N6 C6 C5 123.765 1.50 -JY2 N1 C6 C5 117.462 1.50 -JY2 N7 C8 CAB 125.277 1.50 -JY2 N7 C8 N9 112.350 1.94 -JY2 CAB C8 N9 122.373 1.62 -JY2 C6 N1 C2 118.575 1.50 -JY2 CAD CAA H2 179.884 1.50 -JY2 C8 CAB H3 109.463 1.50 -JY2 C8 CAB H4 109.463 1.50 -JY2 C8 CAB H5 109.463 1.50 -JY2 H3 CAB H4 109.308 2.38 -JY2 H3 CAB H5 109.308 2.38 -JY2 H4 CAB H5 109.308 2.38 -JY2 CAF CAD CAA 177.570 1.50 -JY2 CAG CAF CAD 112.608 2.15 -JY2 CAG CAF H6 109.163 1.50 -JY2 CAG CAF H7 109.163 1.50 -JY2 CAD CAF H6 108.843 1.50 -JY2 CAD CAF H7 108.843 1.50 -JY2 H6 CAF H7 107.879 1.85 -JY2 CAF CAG CAH 112.929 1.50 -JY2 CAF CAG H8 108.914 1.50 -JY2 CAF CAG H9 108.914 1.50 -JY2 CAH CAG H8 108.983 1.50 -JY2 CAH CAG H9 108.983 1.50 -JY2 H8 CAG H9 107.897 1.50 -JY2 CAG CAH N9 112.729 1.50 -JY2 CAG CAH H10 109.079 1.50 -JY2 CAG CAH H11 109.079 1.50 -JY2 N9 CAH H10 108.458 1.53 -JY2 N9 CAH H11 108.458 1.53 -JY2 H10 CAH H11 107.797 1.50 -JY2 C2 N3 C4 110.494 1.50 -JY2 C6 N6 H12 119.723 1.50 -JY2 C6 N6 H13 119.723 1.50 -JY2 H12 N6 H13 120.554 1.88 -JY2 C5 N7 C8 105.084 1.50 -JY2 C8 N9 C4 107.594 1.50 -JY2 C8 N9 CAH 124.795 3.00 -JY2 C4 N9 CAH 124.908 2.72 +JY2 N1 C2 N3 129.218 1.50 +JY2 N1 C2 H1 115.359 1.50 +JY2 N3 C2 H1 115.423 1.50 +JY2 C5 C4 N3 126.905 1.50 +JY2 C5 C4 N9 105.778 1.50 +JY2 N3 C4 N9 127.316 1.50 +JY2 C6 C5 N7 132.576 1.50 +JY2 C6 C5 C4 117.005 1.50 +JY2 N7 C5 C4 110.419 1.50 +JY2 N6 C6 N1 118.848 1.50 +JY2 N6 C6 C5 123.769 1.50 +JY2 N1 C6 C5 117.383 1.50 +JY2 N7 C8 CAB 125.376 1.50 +JY2 N7 C8 N9 111.068 1.50 +JY2 CAB C8 N9 123.556 1.50 +JY2 C6 N1 C2 118.611 1.50 +JY2 CAD CAA H2 180.000 3.00 +JY2 C8 CAB H3 109.466 1.50 +JY2 C8 CAB H4 109.466 1.50 +JY2 C8 CAB H5 109.466 1.50 +JY2 H3 CAB H4 109.274 3.00 +JY2 H3 CAB H5 109.274 3.00 +JY2 H4 CAB H5 109.274 3.00 +JY2 CAF CAD CAA 180.000 3.00 +JY2 CAG CAF CAD 112.471 3.00 +JY2 CAG CAF H6 109.168 2.68 +JY2 CAG CAF H7 109.168 2.68 +JY2 CAD CAF H6 108.996 1.50 +JY2 CAD CAF H7 108.996 1.50 +JY2 H6 CAF H7 107.484 3.00 +JY2 CAF CAG CAH 112.709 2.67 +JY2 CAF CAG H8 109.052 1.50 +JY2 CAF CAG H9 109.052 1.50 +JY2 CAH CAG H8 109.117 2.01 +JY2 CAH CAG H9 109.117 2.01 +JY2 H8 CAG H9 107.913 1.50 +JY2 CAG CAH N9 112.811 1.74 +JY2 CAG CAH H10 109.163 1.50 +JY2 CAG CAH H11 109.163 1.50 +JY2 N9 CAH H10 108.839 1.50 +JY2 N9 CAH H11 108.839 1.50 +JY2 H10 CAH H11 107.828 1.50 +JY2 C2 N3 C4 110.877 1.50 +JY2 C6 N6 H12 119.818 3.00 +JY2 C6 N6 H13 119.818 3.00 +JY2 H12 N6 H13 120.363 3.00 +JY2 C5 N7 C8 105.378 1.50 +JY2 C8 N9 C4 107.357 2.57 +JY2 C8 N9 CAH 127.043 1.50 +JY2 C4 N9 CAH 125.600 2.15 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -157,63 +193,87 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JY2 const_23 N1 C2 N3 C4 0.000 10.0 2 -JY2 const_sp2_sp2_1 N3 C2 N1 C6 0.000 5.0 2 -JY2 sp3_sp3_10 CAF CAG CAH N9 180.000 10.0 3 -JY2 sp2_sp3_8 C8 N9 CAH CAG -90.000 10.0 6 -JY2 const_13 C5 C4 N3 C2 0.000 10.0 2 -JY2 const_26 C5 C4 N9 CAH 180.000 10.0 2 -JY2 const_sp2_sp2_9 N3 C4 C5 C6 0.000 5.0 2 -JY2 const_16 C6 C5 N7 C8 180.000 10.0 2 -JY2 const_sp2_sp2_8 N7 C5 C6 N6 0.000 5.0 2 -JY2 sp2_sp2_3 N1 C6 N6 H12 0.000 5.0 2 -JY2 const_sp2_sp2_4 N6 C6 N1 C2 180.000 5.0 2 -JY2 const_18 CAB C8 N7 C5 180.000 10.0 2 -JY2 const_22 CAB C8 N9 CAH 0.000 10.0 2 -JY2 sp2_sp3_1 N7 C8 CAB H3 150.000 10.0 6 -JY2 other_tor_1 H2 CAA CAD CAF 180.000 10.0 1 -JY2 sp3_sp3_19 CAA CAD CAF CAG 180.000 10.0 3 -JY2 sp3_sp3_1 CAD CAF CAG CAH 180.000 10.0 3 +JY2 const_0 N1 C2 N3 C4 0.000 0.0 1 +JY2 const_1 N3 C2 N1 C6 0.000 0.0 1 +JY2 sp3_sp3_1 CAF CAG CAH N9 180.000 10.0 3 +JY2 sp2_sp3_1 C8 N9 CAH CAG -90.000 20.0 6 +JY2 const_2 C5 C4 N3 C2 0.000 0.0 1 +JY2 const_3 C5 C4 N9 CAH 180.000 0.0 1 +JY2 const_4 N3 C4 C5 C6 0.000 0.0 1 +JY2 const_5 C6 C5 N7 C8 180.000 0.0 1 +JY2 const_6 N7 C5 C6 N6 0.000 0.0 1 +JY2 sp2_sp2_1 N1 C6 N6 H12 0.000 5.0 2 +JY2 const_7 N6 C6 N1 C2 180.000 0.0 1 +JY2 const_8 CAB C8 N7 C5 180.000 0.0 1 +JY2 const_9 CAB C8 N9 CAH 0.000 0.0 1 +JY2 sp2_sp3_2 N7 C8 CAB H3 150.000 20.0 6 +JY2 sp3_sp3_2 CAD CAF CAG CAH 180.000 10.0 3 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JY2 plan-1 C2 0.020 -JY2 plan-1 C4 0.020 -JY2 plan-1 C5 0.020 -JY2 plan-1 C6 0.020 -JY2 plan-1 C8 0.020 -JY2 plan-1 CAB 0.020 -JY2 plan-1 CAH 0.020 -JY2 plan-1 H1 0.020 -JY2 plan-1 N1 0.020 -JY2 plan-1 N3 0.020 -JY2 plan-1 N6 0.020 -JY2 plan-1 N7 0.020 -JY2 plan-1 N9 0.020 -JY2 plan-2 C6 0.020 -JY2 plan-2 H12 0.020 -JY2 plan-2 H13 0.020 -JY2 plan-2 N6 0.020 +JY2 plan-1 C2 0.020 +JY2 plan-1 C4 0.020 +JY2 plan-1 C5 0.020 +JY2 plan-1 C6 0.020 +JY2 plan-1 H1 0.020 +JY2 plan-1 N1 0.020 +JY2 plan-1 N3 0.020 +JY2 plan-1 N6 0.020 +JY2 plan-1 N7 0.020 +JY2 plan-1 N9 0.020 +JY2 plan-2 C4 0.020 +JY2 plan-2 C5 0.020 +JY2 plan-2 C6 0.020 +JY2 plan-2 C8 0.020 +JY2 plan-2 CAB 0.020 +JY2 plan-2 CAH 0.020 +JY2 plan-2 N3 0.020 +JY2 plan-2 N7 0.020 +JY2 plan-2 N9 0.020 +JY2 plan-3 C6 0.020 +JY2 plan-3 H12 0.020 +JY2 plan-3 H13 0.020 +JY2 plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JY2 ring-1 C2 YES +JY2 ring-1 C4 YES +JY2 ring-1 C5 YES +JY2 ring-1 C6 YES +JY2 ring-1 N1 YES +JY2 ring-1 N3 YES +JY2 ring-2 C4 YES +JY2 ring-2 C5 YES +JY2 ring-2 C8 YES +JY2 ring-2 N7 YES +JY2 ring-2 N9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JY2 InChI InChI 1.03 InChI=1S/C11H13N5/c1-3-4-5-6-16-8(2)15-9-10(12)13-7-14-11(9)16/h1,7H,4-6H2,2H3,(H2,12,13,14) -JY2 InChIKey InChI 1.03 XNRGOKLMAXATIA-UHFFFAOYSA-N -JY2 SMILES_CANONICAL CACTVS 3.385 Cc1nc2c(N)ncnc2n1CCCC#C -JY2 SMILES CACTVS 3.385 Cc1nc2c(N)ncnc2n1CCCC#C -JY2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1nc2c(ncnc2n1CCCC#C)N -JY2 SMILES "OpenEye OEToolkits" 2.0.7 Cc1nc2c(ncnc2n1CCCC#C)N +JY2 InChI InChI 1.03 "InChI=1S/C11H13N5/c1-3-4-5-6-16-8(2)15-9-10(12)13-7-14-11(9)16/h1,7H,4-6H2,2H3,(H2,12,13,14)" +JY2 InChIKey InChI 1.03 XNRGOKLMAXATIA-UHFFFAOYSA-N +JY2 SMILES_CANONICAL CACTVS 3.385 "Cc1nc2c(N)ncnc2n1CCCC#C" +JY2 SMILES CACTVS 3.385 "Cc1nc2c(N)ncnc2n1CCCC#C" +JY2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nc2c(ncnc2n1CCCC#C)N" +JY2 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1nc2c(ncnc2n1CCCC#C)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JY2 acedrg 243 "dictionary generator" -JY2 acedrg_database 11 "data source" -JY2 rdkit 2017.03.2 "Chemoinformatics tool" -JY2 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JY2 acedrg 326 "dictionary generator" +JY2 acedrg_database 12 "data source" +JY2 rdkit 2023.03.3 "Chemoinformatics tool" +JY2 servalcat 0.4.120 'optimization tool' diff --git a/j/JY5.cif b/j/JY5.cif index 950626c2c..147016fde 100644 --- a/j/JY5.cif +++ b/j/JY5.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,101 +7,143 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JY5 JY5 3-[6-azanyl-9-[(2~{R})-oxan-2-yl]purin-8-yl]prop-2-yn-1-ol NON-POLYMER 35 20 . -# +JY5 JY5 "3-[6-azanyl-9-[(2~{R})-oxan-2-yl]purin-8-yl]prop-2-yn-1-ol" NON-POLYMER 35 20 . + data_comp_JY5 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JY5 CAQ C CSP 0 16.904 11.313 13.782 -JY5 CAR C CSP 0 15.752 11.137 14.043 -JY5 CAS C CH2 0 14.335 10.984 14.379 -JY5 C2 C CR16 0 22.480 11.373 12.123 -JY5 C4 C CR56 0 20.353 11.071 12.723 -JY5 C5 C CR56 0 20.184 12.429 12.932 -JY5 C6 C CR6 0 21.291 13.277 12.700 -JY5 C8 C CR5 0 18.266 11.484 13.396 -JY5 CAK C CH1 0 18.871 9.044 12.930 -JY5 CAL C CH2 0 18.644 8.435 14.278 -JY5 CAM C CH2 0 18.286 6.954 14.098 -JY5 CAN C CH2 0 17.123 6.798 13.145 -JY5 CAO C CH2 0 17.404 7.520 11.851 -JY5 N1 N NRD6 0 22.452 12.705 12.287 -JY5 N3 N NRD6 0 21.498 10.493 12.314 -JY5 N6 N NH2 0 21.255 14.597 12.865 -JY5 N7 N NRD5 0 18.881 12.672 13.350 -JY5 N9 N NR5 0 19.147 10.478 13.013 -JY5 OAP O O2 0 17.744 8.905 12.080 -JY5 OAT O OH1 0 13.966 9.616 14.345 -JY5 H1 H H 0 13.783 11.490 13.731 -JY5 H2 H H 0 14.167 11.348 15.285 -JY5 H3 H H 0 23.304 11.013 11.834 -JY5 H4 H H 0 19.641 8.586 12.509 -JY5 H5 H H 0 19.455 8.519 14.821 -JY5 H6 H H 0 17.915 8.899 14.739 -JY5 H7 H H 0 18.052 6.563 14.969 -JY5 H8 H H 0 19.065 6.467 13.748 -JY5 H9 H H 0 16.309 7.165 13.556 -JY5 H10 H H 0 16.972 5.844 12.963 -JY5 H11 H H 0 16.613 7.471 11.274 -JY5 H12 H H 0 18.146 7.077 11.387 -JY5 H13 H H 0 20.854 14.936 13.568 -JY5 H14 H H 0 21.632 15.120 12.271 -JY5 H15 H H 0 14.322 9.218 15.005 +JY5 CAQ C1 C CSP 0 16.762 11.235 13.466 +JY5 CAR C2 C CSP 0 15.596 11.064 13.670 +JY5 CAS C3 C CH2 0 14.169 10.861 13.926 +JY5 C2 C4 C CR16 0 22.464 11.575 12.436 +JY5 C4 C5 C CR56 0 20.294 11.154 12.789 +JY5 C5 C6 C CR56 0 20.040 12.493 13.014 +JY5 C6 C7 C CR6 0 21.119 13.398 12.931 +JY5 C8 C8 C CR5 0 18.148 11.448 13.230 +JY5 CAK C9 C CH1 0 18.903 9.052 12.771 +JY5 CAL C10 C CH2 0 18.660 8.363 14.082 +JY5 CAM C11 C CH2 0 18.323 6.873 13.858 +JY5 CAN C12 C CH2 0 17.212 6.698 12.826 +JY5 CAO C13 C CH2 0 17.502 7.493 11.552 +JY5 N1 N1 N N20 0 22.342 12.892 12.634 +JY5 N3 N2 N N20 0 21.524 10.639 12.489 +JY5 N6 N3 N NH2 0 20.997 14.711 13.128 +JY5 N7 N4 N N20 0 18.706 12.657 13.287 +JY5 N9 N5 N NH0 0 19.095 10.494 12.927 +JY5 OAP O1 O O2 0 17.833 8.873 11.836 +JY5 OAT O2 O OH1 0 13.929 9.586 14.464 +JY5 H1 H1 H H 0 13.845 11.552 14.558 +JY5 H2 H2 H H 0 13.664 10.962 13.079 +JY5 H3 H3 H H 0 23.336 11.270 12.232 +JY5 H4 H4 H H 0 19.725 8.674 12.374 +JY5 H5 H5 H H 0 17.920 8.800 14.547 +JY5 H6 H6 H H 0 19.457 8.438 14.642 +JY5 H7 H7 H H 0 19.128 6.395 13.557 +JY5 H8 H8 H H 0 18.040 6.472 14.710 +JY5 H9 H9 H H 0 17.121 5.747 12.603 +JY5 H10 H10 H H 0 16.360 6.998 13.210 +JY5 H11 H11 H H 0 18.243 7.070 11.065 +JY5 H12 H12 H H 0 16.711 7.467 10.972 +JY5 H13 H13 H H 0 21.701 15.237 13.066 +JY5 H14 H14 H H 0 20.210 15.055 13.322 +JY5 H15 H15 H H 0 13.096 9.521 14.592 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JY5 CAQ C(C[5a]N[5a]2)(CC) +JY5 CAR C(CC[5a])(CHHO) +JY5 CAS C(CC)(OH)(H)2 +JY5 C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +JY5 C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6])(N[6a]C[6a]){1|C<2>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,2|H<1>} +JY5 C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>} +JY5 C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +JY5 C8 C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a])(CC){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +JY5 CAK C[6](N[5a]C[5a,6a]C[5a])(C[6]C[6]HH)(O[6]C[6])(H){1|C<2>,1|C<3>,1|C<4>,2|N<2>,4|H<1>} +JY5 CAL C[6](C[6]N[5a]O[6]H)(C[6]C[6]HH)(H)2{1|C<4>,2|C<3>,2|H<1>} +JY5 CAM C[6](C[6]C[6]HH)2(H)2{1|N<3>,1|O<2>,3|H<1>} +JY5 CAN C[6](C[6]C[6]HH)(C[6]O[6]HH)(H)2{1|C<4>,2|H<1>} +JY5 CAO C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<4>,1|N<3>,3|H<1>} +JY5 N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +JY5 N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +JY5 N6 N(C[6a]C[5a,6a]N[6a])(H)2 +JY5 N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<4>,1|N<3>,2|N<2>} +JY5 N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[6]C[6]O[6]H)(C[5a]N[5a]C){2|C<3>,2|C<4>,2|H<1>} +JY5 OAP O[6](C[6]N[5a]C[6]H)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>} +JY5 OAT O(CCHH)(H) +JY5 H1 H(CCHO) +JY5 H2 H(CCHO) +JY5 H3 H(C[6a]N[6a]2) +JY5 H4 H(C[6]N[5a]C[6]O[6]) +JY5 H5 H(C[6]C[6]2H) +JY5 H6 H(C[6]C[6]2H) +JY5 H7 H(C[6]C[6]2H) +JY5 H8 H(C[6]C[6]2H) +JY5 H9 H(C[6]C[6]2H) +JY5 H10 H(C[6]C[6]2H) +JY5 H11 H(C[6]C[6]O[6]H) +JY5 H12 H(C[6]C[6]O[6]H) +JY5 H13 H(NC[6a]H) +JY5 H14 H(NC[6a]H) +JY5 H15 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JY5 C6 N6 SINGLE n 1.330 0.0100 1.330 0.0100 -JY5 C6 N1 SINGLE y 1.354 0.0100 1.354 0.0100 -JY5 C5 C6 DOUBLE y 1.409 0.0100 1.409 0.0100 -JY5 CAS OAT SINGLE n 1.417 0.0200 1.417 0.0200 -JY5 C2 N1 DOUBLE y 1.339 0.0100 1.339 0.0100 -JY5 C5 N7 SINGLE y 1.391 0.0100 1.391 0.0100 -JY5 C4 C5 SINGLE y 1.383 0.0100 1.383 0.0100 -JY5 C8 N7 DOUBLE y 1.333 0.0200 1.333 0.0200 -JY5 C2 N3 SINGLE y 1.330 0.0100 1.330 0.0100 -JY5 C4 N3 DOUBLE y 1.342 0.0100 1.342 0.0100 -JY5 C4 N9 SINGLE y 1.373 0.0100 1.373 0.0100 -JY5 CAQ C8 SINGLE n 1.425 0.0114 1.425 0.0114 -JY5 C8 N9 SINGLE y 1.370 0.0200 1.370 0.0200 -JY5 CAO OAP SINGLE n 1.442 0.0100 1.442 0.0100 -JY5 CAK OAP SINGLE n 1.407 0.0200 1.407 0.0200 -JY5 CAQ CAR TRIPLE n 1.192 0.0100 1.192 0.0100 -JY5 CAK N9 SINGLE n 1.453 0.0148 1.453 0.0148 -JY5 CAR CAS SINGLE n 1.464 0.0100 1.464 0.0100 -JY5 CAN CAO SINGLE n 1.505 0.0124 1.505 0.0124 -JY5 CAK CAL SINGLE n 1.489 0.0183 1.489 0.0183 -JY5 CAM CAN SINGLE n 1.505 0.0196 1.505 0.0196 -JY5 CAL CAM SINGLE n 1.532 0.0109 1.532 0.0109 -JY5 CAS H1 SINGLE n 1.089 0.0100 0.990 0.0100 -JY5 CAS H2 SINGLE n 1.089 0.0100 0.990 0.0100 -JY5 C2 H3 SINGLE n 1.082 0.0130 0.945 0.0200 -JY5 CAK H4 SINGLE n 1.089 0.0100 0.990 0.0113 -JY5 CAL H5 SINGLE n 1.089 0.0100 0.980 0.0107 -JY5 CAL H6 SINGLE n 1.089 0.0100 0.980 0.0107 -JY5 CAM H7 SINGLE n 1.089 0.0100 0.983 0.0101 -JY5 CAM H8 SINGLE n 1.089 0.0100 0.983 0.0101 -JY5 CAN H9 SINGLE n 1.089 0.0100 0.983 0.0109 -JY5 CAN H10 SINGLE n 1.089 0.0100 0.983 0.0109 -JY5 CAO H11 SINGLE n 1.089 0.0100 0.981 0.0100 -JY5 CAO H12 SINGLE n 1.089 0.0100 0.981 0.0100 -JY5 N6 H13 SINGLE n 1.016 0.0100 0.877 0.0200 -JY5 N6 H14 SINGLE n 1.016 0.0100 0.877 0.0200 -JY5 OAT H15 SINGLE n 0.970 0.0120 0.848 0.0200 +JY5 C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +JY5 C6 N1 SINGLE y 1.355 0.0106 1.355 0.0106 +JY5 C5 C6 DOUBLE y 1.408 0.0100 1.408 0.0100 +JY5 CAS OAT SINGLE n 1.404 0.0200 1.404 0.0200 +JY5 C2 N1 DOUBLE y 1.338 0.0100 1.338 0.0100 +JY5 C5 N7 SINGLE y 1.381 0.0200 1.381 0.0200 +JY5 C4 C5 SINGLE y 1.383 0.0100 1.383 0.0100 +JY5 C8 N7 DOUBLE y 1.331 0.0146 1.331 0.0146 +JY5 C2 N3 SINGLE y 1.329 0.0100 1.329 0.0100 +JY5 C4 N3 DOUBLE y 1.369 0.0160 1.369 0.0160 +JY5 C4 N9 SINGLE y 1.373 0.0100 1.373 0.0100 +JY5 CAQ C8 SINGLE n 1.421 0.0100 1.421 0.0100 +JY5 C8 N9 SINGLE y 1.371 0.0100 1.371 0.0100 +JY5 CAO OAP SINGLE n 1.439 0.0100 1.439 0.0100 +JY5 CAK OAP SINGLE n 1.399 0.0200 1.399 0.0200 +JY5 CAQ CAR TRIPLE n 1.196 0.0100 1.196 0.0100 +JY5 CAK N9 SINGLE n 1.455 0.0127 1.455 0.0127 +JY5 CAR CAS SINGLE n 1.464 0.0100 1.464 0.0100 +JY5 CAN CAO SINGLE n 1.509 0.0200 1.509 0.0200 +JY5 CAK CAL SINGLE n 1.483 0.0162 1.483 0.0162 +JY5 CAM CAN SINGLE n 1.507 0.0196 1.507 0.0196 +JY5 CAL CAM SINGLE n 1.534 0.0125 1.534 0.0125 +JY5 CAS H1 SINGLE n 1.092 0.0100 0.991 0.0199 +JY5 CAS H2 SINGLE n 1.092 0.0100 0.991 0.0199 +JY5 C2 H3 SINGLE n 1.085 0.0150 0.946 0.0200 +JY5 CAK H4 SINGLE n 1.092 0.0100 0.987 0.0114 +JY5 CAL H5 SINGLE n 1.092 0.0100 0.977 0.0103 +JY5 CAL H6 SINGLE n 1.092 0.0100 0.977 0.0103 +JY5 CAM H7 SINGLE n 1.092 0.0100 0.983 0.0101 +JY5 CAM H8 SINGLE n 1.092 0.0100 0.983 0.0101 +JY5 CAN H9 SINGLE n 1.092 0.0100 0.981 0.0166 +JY5 CAN H10 SINGLE n 1.092 0.0100 0.981 0.0166 +JY5 CAO H11 SINGLE n 1.092 0.0100 0.981 0.0100 +JY5 CAO H12 SINGLE n 1.092 0.0100 0.981 0.0100 +JY5 N6 H13 SINGLE n 1.013 0.0120 0.880 0.0200 +JY5 N6 H14 SINGLE n 1.013 0.0120 0.880 0.0200 +JY5 OAT H15 SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -110,70 +151,71 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JY5 C8 CAQ CAR 177.524 1.50 -JY5 CAQ CAR CAS 180.000 3.00 -JY5 OAT CAS CAR 109.984 1.89 -JY5 OAT CAS H1 109.175 1.50 -JY5 OAT CAS H2 109.175 1.50 -JY5 CAR CAS H1 109.370 1.50 -JY5 CAR CAS H2 109.370 1.50 -JY5 H1 CAS H2 108.291 1.50 -JY5 N1 C2 N3 129.110 1.50 -JY5 N1 C2 H3 115.424 1.50 -JY5 N3 C2 H3 115.466 1.50 -JY5 C5 C4 N3 125.029 1.50 -JY5 C5 C4 N9 106.788 1.50 -JY5 N3 C4 N9 128.183 1.50 -JY5 C6 C5 N7 132.631 1.50 -JY5 C6 C5 C4 117.385 1.50 -JY5 N7 C5 C4 109.984 1.50 -JY5 N6 C6 N1 118.910 1.50 -JY5 N6 C6 C5 123.903 1.50 -JY5 N1 C6 C5 117.187 1.50 -JY5 N7 C8 CAQ 124.947 1.64 -JY5 N7 C8 N9 108.999 1.88 -JY5 CAQ C8 N9 126.054 1.50 -JY5 OAP CAK N9 105.403 1.50 -JY5 OAP CAK CAL 111.912 1.50 -JY5 OAP CAK H4 108.978 1.50 -JY5 N9 CAK CAL 111.653 1.50 -JY5 N9 CAK H4 109.227 1.50 -JY5 CAL CAK H4 108.710 1.50 -JY5 CAK CAL CAM 108.752 1.50 -JY5 CAK CAL H5 109.795 1.50 -JY5 CAK CAL H6 109.795 1.50 -JY5 CAM CAL H5 109.948 1.50 -JY5 CAM CAL H6 109.948 1.50 -JY5 H5 CAL H6 108.336 1.50 -JY5 CAN CAM CAL 110.326 1.50 -JY5 CAN CAM H7 109.602 1.50 -JY5 CAN CAM H8 109.602 1.50 -JY5 CAL CAM H7 109.613 1.50 -JY5 CAL CAM H8 109.613 1.50 -JY5 H7 CAM H8 108.036 1.50 -JY5 CAO CAN CAM 110.273 1.50 -JY5 CAO CAN H9 109.582 1.50 -JY5 CAO CAN H10 109.582 1.50 -JY5 CAM CAN H9 109.607 1.50 -JY5 CAM CAN H10 109.607 1.50 -JY5 H9 CAN H10 108.257 1.53 -JY5 OAP CAO CAN 111.378 1.50 -JY5 OAP CAO H11 109.346 1.50 -JY5 OAP CAO H12 109.346 1.50 -JY5 CAN CAO H11 109.382 1.50 -JY5 CAN CAO H12 109.382 1.50 -JY5 H11 CAO H12 108.090 1.50 -JY5 C6 N1 C2 118.299 1.50 -JY5 C2 N3 C4 112.990 1.50 -JY5 C6 N6 H13 119.723 1.50 -JY5 C6 N6 H14 119.723 1.50 -JY5 H13 N6 H14 120.554 1.88 -JY5 C5 N7 C8 106.220 1.50 -JY5 C4 N9 C8 108.008 1.55 -JY5 C4 N9 CAK 125.837 1.50 -JY5 C8 N9 CAK 126.155 2.79 -JY5 CAO OAP CAK 111.377 1.50 -JY5 CAS OAT H15 109.016 3.00 +JY5 C8 CAQ CAR 180.000 3.00 +JY5 CAQ CAR CAS 180.000 3.00 +JY5 OAT CAS CAR 110.212 3.00 +JY5 OAT CAS H1 109.176 1.65 +JY5 OAT CAS H2 109.176 1.65 +JY5 CAR CAS H1 109.299 1.50 +JY5 CAR CAS H2 109.299 1.50 +JY5 H1 CAS H2 107.686 1.50 +JY5 N1 C2 N3 128.966 1.50 +JY5 N1 C2 H3 115.485 1.50 +JY5 N3 C2 H3 115.549 1.50 +JY5 C5 C4 N3 124.957 1.50 +JY5 C5 C4 N9 106.662 1.50 +JY5 N3 C4 N9 128.381 1.59 +JY5 C6 C5 N7 132.757 1.50 +JY5 C6 C5 C4 117.453 1.50 +JY5 N7 C5 C4 109.790 1.50 +JY5 N6 C6 N1 118.974 1.50 +JY5 N6 C6 C5 123.895 1.50 +JY5 N1 C6 C5 117.131 1.50 +JY5 N7 C8 CAQ 126.421 3.00 +JY5 N7 C8 N9 108.780 3.00 +JY5 CAQ C8 N9 124.799 3.00 +JY5 OAP CAK N9 105.698 2.63 +JY5 OAP CAK CAL 112.374 1.50 +JY5 OAP CAK H4 108.845 1.50 +JY5 N9 CAK CAL 112.143 1.50 +JY5 N9 CAK H4 108.945 1.50 +JY5 CAL CAK H4 108.876 1.50 +JY5 CAK CAL CAM 109.592 1.50 +JY5 CAK CAL H5 109.756 1.50 +JY5 CAK CAL H6 109.756 1.50 +JY5 CAM CAL H5 109.939 1.50 +JY5 CAM CAL H6 109.939 1.50 +JY5 H5 CAL H6 108.450 1.50 +JY5 CAN CAM CAL 110.242 1.50 +JY5 CAN CAM H7 109.592 1.50 +JY5 CAN CAM H8 109.592 1.50 +JY5 CAL CAM H7 109.638 1.50 +JY5 CAL CAM H8 109.638 1.50 +JY5 H7 CAM H8 108.037 1.50 +JY5 CAO CAN CAM 109.938 2.48 +JY5 CAO CAN H9 109.629 1.50 +JY5 CAO CAN H10 109.629 1.50 +JY5 CAM CAN H9 109.616 1.50 +JY5 CAM CAN H10 109.616 1.50 +JY5 H9 CAN H10 108.290 2.20 +JY5 OAP CAO CAN 111.258 1.50 +JY5 OAP CAO H11 109.358 1.50 +JY5 OAP CAO H12 109.358 1.50 +JY5 CAN CAO H11 109.421 1.50 +JY5 CAN CAO H12 109.421 1.50 +JY5 H11 CAO H12 108.107 1.50 +JY5 C6 N1 C2 118.359 1.50 +JY5 C2 N3 C4 113.133 1.50 +JY5 C6 N6 H13 119.818 3.00 +JY5 C6 N6 H14 119.818 3.00 +JY5 H13 N6 H14 120.363 3.00 +JY5 C5 N7 C8 106.899 3.00 +JY5 C4 N9 C8 107.868 2.57 +JY5 C4 N9 CAK 126.245 1.50 +JY5 C8 N9 CAK 125.887 3.00 +JY5 CAO OAP CAK 111.739 1.50 +JY5 CAS OAT H15 107.298 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -184,28 +226,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JY5 other_tor_3 C8 CAQ CAR CAS 180.000 10.0 1 -JY5 other_tor_1 CAR CAQ C8 N7 90.000 10.0 1 -JY5 sp3_sp3_16 CAL CAM CAN CAO -60.000 10.0 3 -JY5 sp3_sp3_7 CAM CAN CAO OAP 60.000 10.0 3 -JY5 sp3_sp3_4 CAN CAO OAP CAK -60.000 10.0 3 -JY5 sp3_sp3_37 CAQ CAR CAS OAT 180.000 10.0 3 -JY5 sp3_sp3_34 CAR CAS OAT H15 180.000 10.0 3 -JY5 const_sp2_sp2_1 N3 C2 N1 C6 0.000 5.0 2 -JY5 const_23 N1 C2 N3 C4 0.000 10.0 2 -JY5 const_13 C5 C4 N3 C2 0.000 10.0 2 -JY5 const_25 C5 C4 N9 C8 0.000 10.0 2 -JY5 const_sp2_sp2_9 N3 C4 C5 C6 0.000 5.0 2 -JY5 const_16 C6 C5 N7 C8 180.000 10.0 2 -JY5 const_sp2_sp2_8 N7 C5 C6 N6 0.000 5.0 2 -JY5 const_sp2_sp2_4 N6 C6 N1 C2 180.000 5.0 2 -JY5 sp2_sp2_3 N1 C6 N6 H13 0.000 5.0 2 -JY5 const_18 CAQ C8 N7 C5 180.000 10.0 2 -JY5 const_21 CAQ C8 N9 C4 180.000 10.0 2 -JY5 sp2_sp3_1 C4 N9 CAK OAP 150.000 10.0 6 -JY5 sp3_sp3_2 N9 CAK OAP CAO -60.000 10.0 3 -JY5 sp3_sp3_40 OAP CAK CAL CAM 180.000 10.0 3 -JY5 sp3_sp3_25 CAK CAL CAM CAN 60.000 10.0 3 +JY5 sp3_sp3_1 CAL CAM CAN CAO -60.000 10.0 3 +JY5 sp3_sp3_2 CAM CAN CAO OAP 60.000 10.0 3 +JY5 sp3_sp3_3 CAN CAO OAP CAK -60.000 10.0 3 +JY5 sp3_sp3_4 CAR CAS OAT H15 180.000 10.0 3 +JY5 const_0 N3 C2 N1 C6 0.000 0.0 1 +JY5 const_1 N1 C2 N3 C4 0.000 0.0 1 +JY5 const_2 C5 C4 N3 C2 0.000 0.0 1 +JY5 const_3 C5 C4 N9 C8 0.000 0.0 1 +JY5 const_4 N3 C4 C5 C6 0.000 0.0 1 +JY5 const_5 C6 C5 N7 C8 180.000 0.0 1 +JY5 const_6 N7 C5 C6 N6 0.000 0.0 1 +JY5 const_7 N6 C6 N1 C2 180.000 0.0 1 +JY5 sp2_sp2_1 N1 C6 N6 H13 0.000 5.0 2 +JY5 const_8 CAQ C8 N7 C5 180.000 0.0 1 +JY5 const_9 CAQ C8 N9 C4 180.000 0.0 1 +JY5 sp2_sp3_1 C4 N9 CAK OAP 150.000 20.0 6 +JY5 sp3_sp3_5 N9 CAK OAP CAO -60.000 10.0 3 +JY5 sp3_sp3_6 OAP CAK CAL CAM 180.000 10.0 3 +JY5 sp3_sp3_7 CAK CAL CAM CAN 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -214,47 +254,79 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -JY5 chir_1 CAK OAP N9 CAL negative +JY5 chir_1 CAK OAP N9 CAL negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JY5 plan-1 C2 0.020 -JY5 plan-1 C4 0.020 -JY5 plan-1 C5 0.020 -JY5 plan-1 C6 0.020 -JY5 plan-1 C8 0.020 -JY5 plan-1 CAK 0.020 -JY5 plan-1 CAQ 0.020 -JY5 plan-1 H3 0.020 -JY5 plan-1 N1 0.020 -JY5 plan-1 N3 0.020 -JY5 plan-1 N6 0.020 -JY5 plan-1 N7 0.020 -JY5 plan-1 N9 0.020 -JY5 plan-2 C6 0.020 -JY5 plan-2 H13 0.020 -JY5 plan-2 H14 0.020 -JY5 plan-2 N6 0.020 +JY5 plan-1 C2 0.020 +JY5 plan-1 C4 0.020 +JY5 plan-1 C5 0.020 +JY5 plan-1 C6 0.020 +JY5 plan-1 H3 0.020 +JY5 plan-1 N1 0.020 +JY5 plan-1 N3 0.020 +JY5 plan-1 N6 0.020 +JY5 plan-1 N7 0.020 +JY5 plan-1 N9 0.020 +JY5 plan-2 C4 0.020 +JY5 plan-2 C5 0.020 +JY5 plan-2 C6 0.020 +JY5 plan-2 C8 0.020 +JY5 plan-2 CAK 0.020 +JY5 plan-2 CAQ 0.020 +JY5 plan-2 N3 0.020 +JY5 plan-2 N7 0.020 +JY5 plan-2 N9 0.020 +JY5 plan-3 C6 0.020 +JY5 plan-3 H13 0.020 +JY5 plan-3 H14 0.020 +JY5 plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JY5 ring-1 CAK NO +JY5 ring-1 CAL NO +JY5 ring-1 CAM NO +JY5 ring-1 CAN NO +JY5 ring-1 CAO NO +JY5 ring-1 OAP NO +JY5 ring-2 C2 YES +JY5 ring-2 C4 YES +JY5 ring-2 C5 YES +JY5 ring-2 C6 YES +JY5 ring-2 N1 YES +JY5 ring-2 N3 YES +JY5 ring-3 C4 YES +JY5 ring-3 C5 YES +JY5 ring-3 C8 YES +JY5 ring-3 N7 YES +JY5 ring-3 N9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JY5 InChI InChI 1.03 InChI=1S/C13H15N5O2/c14-12-11-13(16-8-15-12)18(9(17-11)4-3-6-19)10-5-1-2-7-20-10/h8,10,19H,1-2,5-7H2,(H2,14,15,16)/t10-/m1/s1 -JY5 InChIKey InChI 1.03 AVGMEYBYAVAZNQ-SNVBAGLBSA-N -JY5 SMILES_CANONICAL CACTVS 3.385 Nc1ncnc2n([C@H]3CCCCO3)c(nc12)C#CCO -JY5 SMILES CACTVS 3.385 Nc1ncnc2n([CH]3CCCCO3)c(nc12)C#CCO -JY5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1nc(c2c(n1)n(c(n2)C#CCO)[C@H]3CCCCO3)N -JY5 SMILES "OpenEye OEToolkits" 2.0.7 c1nc(c2c(n1)n(c(n2)C#CCO)C3CCCCO3)N +JY5 InChI InChI 1.03 "InChI=1S/C13H15N5O2/c14-12-11-13(16-8-15-12)18(9(17-11)4-3-6-19)10-5-1-2-7-20-10/h8,10,19H,1-2,5-7H2,(H2,14,15,16)/t10-/m1/s1" +JY5 InChIKey InChI 1.03 AVGMEYBYAVAZNQ-SNVBAGLBSA-N +JY5 SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n([C@H]3CCCCO3)c(nc12)C#CCO" +JY5 SMILES CACTVS 3.385 "Nc1ncnc2n([CH]3CCCCO3)c(nc12)C#CCO" +JY5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(c(n2)C#CCO)[C@H]3CCCCO3)N" +JY5 SMILES "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(c(n2)C#CCO)C3CCCCO3)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JY5 acedrg 243 "dictionary generator" -JY5 acedrg_database 11 "data source" -JY5 rdkit 2017.03.2 "Chemoinformatics tool" -JY5 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JY5 acedrg 326 "dictionary generator" +JY5 acedrg_database 12 "data source" +JY5 rdkit 2023.03.3 "Chemoinformatics tool" +JY5 servalcat 0.4.120 'optimization tool' diff --git a/j/JYB.cif b/j/JYB.cif index 0fc0827d4..6030bb78a 100644 --- a/j/JYB.cif +++ b/j/JYB.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,76 +7,106 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JYB JYB 9-ethyl-8-ethynyl-purin-6-amine NON-POLYMER 23 14 . -# +JYB JYB 9-ethyl-8-ethynyl-purin-6-amine NON-POLYMER 23 14 . + data_comp_JYB -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JYB N12 N NRD6 0 21.918 12.077 11.649 -JYB C13 C CR6 0 20.830 12.891 11.640 -JYB C01 C CSP 0 15.221 12.397 13.823 -JYB C02 C CSP 0 16.337 12.210 13.483 -JYB C03 C CR5 0 17.700 12.043 13.099 -JYB C05 C CR56 0 19.652 12.418 12.260 -JYB C06 C CR56 0 19.710 11.156 12.829 -JYB C08 C CH2 0 18.040 9.701 14.073 -JYB C09 C CH3 0 17.368 8.708 13.164 -JYB C11 C CR16 0 21.816 10.876 12.243 -JYB N04 N NRD5 0 18.387 12.976 12.430 -JYB N07 N NT 0 18.463 10.913 13.367 -JYB N10 N NRD6 0 20.767 10.325 12.856 -JYB N14 N NH2 0 20.929 14.080 11.052 -JYB H1 H H 0 14.330 12.547 14.103 -JYB H2 H H 0 18.831 9.285 14.483 -JYB H3 H H 0 17.419 9.957 14.792 -JYB H4 H H 0 17.049 7.953 13.688 -JYB H5 H H 0 18.006 8.394 12.499 -JYB H6 H H 0 16.616 9.133 12.717 -JYB H7 H H 0 22.599 10.347 12.223 -JYB H8 H H 0 20.575 14.785 11.436 -JYB H9 H H 0 21.346 14.152 10.285 +JYB N12 N1 N N20 0 -2.937 -0.631 1.277 +JYB C13 C1 C CR6 0 -2.720 -0.005 0.094 +JYB C01 C2 C CSP 0 2.218 0.953 -3.220 +JYB C02 C3 C CSP 0 1.428 0.643 -2.414 +JYB C03 C4 C CR5 0 0.469 0.267 -1.435 +JYB C05 C5 C CR56 0 -1.396 0.021 -0.386 +JYB C06 C6 C CR56 0 -0.430 -0.593 0.387 +JYB C08 C7 C CH2 0 2.066 -0.919 0.148 +JYB C09 C8 C CH3 0 2.827 0.115 0.939 +JYB C11 C9 C CR16 0 -1.897 -1.182 1.913 +JYB N04 N2 N N20 0 -0.829 0.554 -1.518 +JYB N07 N3 N NH0 0 0.759 -0.430 -0.292 +JYB N10 N4 N N20 0 -0.616 -1.218 1.558 +JYB N14 N5 N NH2 0 -3.752 0.546 -0.545 +JYB H1 H1 H H 0 2.840 1.197 -3.856 +JYB H2 H2 H H 0 1.936 -1.718 0.701 +JYB H3 H3 H H 0 2.592 -1.178 -0.639 +JYB H4 H4 H H 0 3.687 -0.249 1.208 +JYB H5 H5 H H 0 2.317 0.359 1.730 +JYB H6 H6 H H 0 2.968 0.905 0.390 +JYB H7 H7 H H 0 -2.102 -1.606 2.734 +JYB H8 H8 H H 0 -4.562 0.502 -0.201 +JYB H9 H9 H H 0 -3.625 0.955 -1.314 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JYB N12 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +JYB C13 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +JYB C01 C(CC[5a])(H) +JYB C02 C(C[5a]N[5a]2)(CH) +JYB C03 C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CC){1|C<3>,1|N<2>} +JYB C05 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>} +JYB C06 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<2>,1|H<1>,1|N<2>,1|N<3>} +JYB C08 C(N[5a]C[5a,6a]C[5a])(CH3)(H)2 +JYB C09 C(CN[5a]HH)(H)3 +JYB C11 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +JYB N04 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<4>,1|N<3>,2|N<2>} +JYB N07 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(CCHH){2|C<3>} +JYB N10 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +JYB N14 N(C[6a]C[5a,6a]N[6a])(H)2 +JYB H1 H(CC) +JYB H2 H(CN[5a]CH) +JYB H3 H(CN[5a]CH) +JYB H4 H(CCHH) +JYB H5 H(CCHH) +JYB H6 H(CCHH) +JYB H7 H(C[6a]N[6a]2) +JYB H8 H(NC[6a]H) +JYB H9 H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JYB C13 N14 SINGLE n 1.330 0.0100 1.330 0.0100 -JYB N12 C13 DOUBLE y 1.354 0.0100 1.354 0.0100 -JYB C13 C05 SINGLE y 1.409 0.0100 1.409 0.0100 -JYB N12 C11 SINGLE y 1.339 0.0100 1.339 0.0100 -JYB C05 N04 SINGLE y 1.391 0.0100 1.391 0.0100 -JYB C03 N04 DOUBLE y 1.333 0.0200 1.333 0.0200 -JYB C05 C06 DOUBLE y 1.383 0.0100 1.383 0.0100 -JYB C11 N10 DOUBLE y 1.330 0.0100 1.330 0.0100 -JYB C02 C03 SINGLE n 1.425 0.0114 1.425 0.0114 -JYB C03 N07 SINGLE y 1.389 0.0200 1.389 0.0200 -JYB C06 N10 SINGLE y 1.341 0.0100 1.341 0.0100 -JYB C06 N07 SINGLE y 1.384 0.0181 1.384 0.0181 -JYB C01 C02 TRIPLE n 1.181 0.0200 1.181 0.0200 -JYB C08 C09 SINGLE n 1.505 0.0147 1.505 0.0147 -JYB C08 N07 SINGLE n 1.464 0.0105 1.464 0.0105 -JYB C01 H1 SINGLE n 1.048 0.0100 0.944 0.0200 -JYB C08 H2 SINGLE n 1.089 0.0100 0.984 0.0200 -JYB C08 H3 SINGLE n 1.089 0.0100 0.984 0.0200 -JYB C09 H4 SINGLE n 1.089 0.0100 0.973 0.0158 -JYB C09 H5 SINGLE n 1.089 0.0100 0.973 0.0158 -JYB C09 H6 SINGLE n 1.089 0.0100 0.973 0.0158 -JYB C11 H7 SINGLE n 1.082 0.0130 0.945 0.0200 -JYB N14 H8 SINGLE n 1.016 0.0100 0.877 0.0200 -JYB N14 H9 SINGLE n 1.016 0.0100 0.877 0.0200 +JYB C13 N14 SINGLE n 1.332 0.0107 1.332 0.0107 +JYB N12 C13 DOUBLE y 1.355 0.0106 1.355 0.0106 +JYB C13 C05 SINGLE y 1.408 0.0100 1.408 0.0100 +JYB N12 C11 SINGLE y 1.338 0.0100 1.338 0.0100 +JYB C05 N04 SINGLE y 1.381 0.0200 1.381 0.0200 +JYB C03 N04 DOUBLE y 1.331 0.0146 1.331 0.0146 +JYB C05 C06 DOUBLE y 1.384 0.0100 1.384 0.0100 +JYB C11 N10 DOUBLE y 1.329 0.0100 1.329 0.0100 +JYB C02 C03 SINGLE n 1.421 0.0100 1.421 0.0100 +JYB C03 N07 SINGLE y 1.366 0.0100 1.366 0.0100 +JYB C06 N10 SINGLE y 1.340 0.0100 1.340 0.0100 +JYB C06 N07 SINGLE y 1.376 0.0128 1.376 0.0128 +JYB C01 C02 TRIPLE n 1.170 0.0102 1.170 0.0102 +JYB C08 C09 SINGLE n 1.508 0.0113 1.508 0.0113 +JYB C08 N07 SINGLE n 1.461 0.0108 1.461 0.0108 +JYB C01 H1 SINGLE n 1.044 0.0220 0.923 0.0200 +JYB C08 H2 SINGLE n 1.092 0.0100 0.981 0.0139 +JYB C08 H3 SINGLE n 1.092 0.0100 0.981 0.0139 +JYB C09 H4 SINGLE n 1.092 0.0100 0.972 0.0134 +JYB C09 H5 SINGLE n 1.092 0.0100 0.972 0.0134 +JYB C09 H6 SINGLE n 1.092 0.0100 0.972 0.0134 +JYB C11 H7 SINGLE n 1.085 0.0150 0.946 0.0200 +JYB N14 H8 SINGLE n 1.013 0.0120 0.880 0.0200 +JYB N14 H9 SINGLE n 1.013 0.0120 0.880 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -85,44 +114,45 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JYB C13 N12 C11 118.575 1.50 -JYB N14 C13 N12 118.773 1.50 -JYB N14 C13 C05 123.765 1.50 -JYB N12 C13 C05 117.462 1.50 -JYB C02 C01 H1 180.000 3.00 -JYB C03 C02 C01 177.524 1.50 -JYB N04 C03 C02 122.787 1.64 -JYB N04 C03 N07 113.164 1.94 -JYB C02 C03 N07 124.049 1.50 -JYB C13 C05 N04 132.357 1.50 -JYB C13 C05 C06 116.969 1.50 -JYB N04 C05 C06 110.675 1.50 -JYB C05 C06 N10 127.116 1.50 -JYB C05 C06 N07 107.346 1.69 -JYB N10 C06 N07 125.538 1.56 -JYB C09 C08 N07 112.610 1.50 -JYB C09 C08 H2 109.402 1.50 -JYB C09 C08 H3 109.402 1.50 -JYB N07 C08 H2 108.458 1.53 -JYB N07 C08 H3 108.458 1.53 -JYB H2 C08 H3 108.460 1.50 -JYB C08 C09 H4 109.472 1.72 -JYB C08 C09 H5 109.472 1.72 -JYB C08 C09 H6 109.472 1.72 -JYB H4 C09 H5 109.442 1.50 -JYB H4 C09 H6 109.442 1.50 -JYB H5 C09 H6 109.442 1.50 -JYB N12 C11 N10 129.385 1.50 -JYB N12 C11 H7 115.286 1.50 -JYB N10 C11 H7 115.329 1.50 -JYB C05 N04 C03 104.291 1.50 -JYB C03 N07 C06 107.594 1.50 -JYB C03 N07 C08 124.795 3.00 -JYB C06 N07 C08 124.908 2.72 -JYB C11 N10 C06 110.494 1.50 -JYB C13 N14 H8 119.723 1.50 -JYB C13 N14 H9 119.723 1.50 -JYB H8 N14 H9 120.554 1.88 +JYB C13 N12 C11 118.611 1.50 +JYB N14 C13 N12 118.848 1.50 +JYB N14 C13 C05 123.769 1.50 +JYB N12 C13 C05 117.383 1.50 +JYB C02 C01 H1 180.000 3.00 +JYB C03 C02 C01 180.000 3.00 +JYB N04 C03 C02 125.750 3.00 +JYB N04 C03 N07 109.803 3.00 +JYB C02 C03 N07 124.447 1.50 +JYB C13 C05 N04 132.184 1.50 +JYB C13 C05 C06 117.005 1.50 +JYB N04 C05 C06 110.811 1.50 +JYB C05 C06 N10 126.905 1.50 +JYB C05 C06 N07 106.170 1.50 +JYB N10 C06 N07 126.925 1.50 +JYB C09 C08 N07 112.274 1.50 +JYB C09 C08 H2 109.354 1.50 +JYB C09 C08 H3 109.354 1.50 +JYB N07 C08 H2 108.839 1.50 +JYB N07 C08 H3 108.839 1.50 +JYB H2 C08 H3 108.207 1.50 +JYB C08 C09 H4 109.534 1.50 +JYB C08 C09 H5 109.534 1.50 +JYB C08 C09 H6 109.534 1.50 +JYB H4 C09 H5 109.418 1.50 +JYB H4 C09 H6 109.418 1.50 +JYB H5 C09 H6 109.418 1.50 +JYB N12 C11 N10 129.218 1.50 +JYB N12 C11 H7 115.359 1.50 +JYB N10 C11 H7 115.423 1.50 +JYB C05 N04 C03 106.780 3.00 +JYB C03 N07 C06 106.430 1.50 +JYB C03 N07 C08 127.424 1.50 +JYB C06 N07 C08 126.153 2.15 +JYB C11 N10 C06 110.877 1.50 +JYB C13 N14 H8 119.818 3.00 +JYB C13 N14 H9 119.818 3.00 +JYB H8 N14 H9 120.363 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -133,61 +163,85 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JYB const_14 N14 C13 N12 C11 180.000 10.0 2 -JYB const_23 N10 C11 N12 C13 0.000 10.0 2 -JYB sp2_sp2_3 N12 C13 N14 H8 0.000 5.0 2 -JYB const_18 N04 C05 C13 N14 0.000 10.0 2 -JYB other_tor_3 H1 C01 C02 C03 180.000 10.0 1 -JYB other_tor_1 C01 C02 C03 N04 90.000 10.0 1 -JYB const_sp2_sp2_2 C02 C03 N04 C05 180.000 5.0 2 -JYB const_28 C02 C03 N07 C08 0.000 10.0 2 -JYB const_sp2_sp2_4 C13 C05 N04 C03 180.000 5.0 2 -JYB const_sp2_sp2_5 C13 C05 C06 N10 0.000 5.0 2 -JYB const_10 C05 C06 N07 C08 180.000 10.0 2 -JYB const_19 C05 C06 N10 C11 0.000 10.0 2 -JYB sp2_sp3_2 C03 N07 C08 C09 -90.000 10.0 6 -JYB sp3_sp3_1 N07 C08 C09 H4 180.000 10.0 3 -JYB const_21 N12 C11 N10 C06 0.000 10.0 2 +JYB const_0 N14 C13 N12 C11 180.000 0.0 1 +JYB const_1 N10 C11 N12 C13 0.000 0.0 1 +JYB sp2_sp2_1 N12 C13 N14 H8 0.000 5.0 2 +JYB const_2 N04 C05 C13 N14 0.000 0.0 1 +JYB const_3 C02 C03 N04 C05 180.000 0.0 1 +JYB const_4 C02 C03 N07 C08 0.000 0.0 1 +JYB const_5 C13 C05 N04 C03 180.000 0.0 1 +JYB const_6 C13 C05 C06 N10 0.000 0.0 1 +JYB const_7 C05 C06 N07 C08 180.000 0.0 1 +JYB const_8 C05 C06 N10 C11 0.000 0.0 1 +JYB sp2_sp3_1 C03 N07 C08 C09 -90.000 20.0 6 +JYB sp3_sp3_1 N07 C08 C09 H4 180.000 10.0 3 +JYB const_9 N12 C11 N10 C06 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JYB plan-1 C02 0.020 -JYB plan-1 C03 0.020 -JYB plan-1 C05 0.020 -JYB plan-1 C06 0.020 -JYB plan-1 C08 0.020 -JYB plan-1 C11 0.020 -JYB plan-1 C13 0.020 -JYB plan-1 H7 0.020 -JYB plan-1 N04 0.020 -JYB plan-1 N07 0.020 -JYB plan-1 N10 0.020 -JYB plan-1 N12 0.020 -JYB plan-1 N14 0.020 -JYB plan-2 C13 0.020 -JYB plan-2 H8 0.020 -JYB plan-2 H9 0.020 -JYB plan-2 N14 0.020 +JYB plan-1 C05 0.020 +JYB plan-1 C06 0.020 +JYB plan-1 C11 0.020 +JYB plan-1 C13 0.020 +JYB plan-1 H7 0.020 +JYB plan-1 N04 0.020 +JYB plan-1 N07 0.020 +JYB plan-1 N10 0.020 +JYB plan-1 N12 0.020 +JYB plan-1 N14 0.020 +JYB plan-2 C02 0.020 +JYB plan-2 C03 0.020 +JYB plan-2 C05 0.020 +JYB plan-2 C06 0.020 +JYB plan-2 C08 0.020 +JYB plan-2 C13 0.020 +JYB plan-2 N04 0.020 +JYB plan-2 N07 0.020 +JYB plan-2 N10 0.020 +JYB plan-3 C13 0.020 +JYB plan-3 H8 0.020 +JYB plan-3 H9 0.020 +JYB plan-3 N14 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JYB ring-1 N12 YES +JYB ring-1 C13 YES +JYB ring-1 C05 YES +JYB ring-1 C06 YES +JYB ring-1 C11 YES +JYB ring-1 N10 YES +JYB ring-2 C03 YES +JYB ring-2 C05 YES +JYB ring-2 C06 YES +JYB ring-2 N04 YES +JYB ring-2 N07 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JYB InChI InChI 1.03 InChI=1S/C9H9N5/c1-3-6-13-7-8(10)11-5-12-9(7)14(6)4-2/h1,5H,4H2,2H3,(H2,10,11,12) -JYB InChIKey InChI 1.03 AZRUGQVPCIZUAB-UHFFFAOYSA-N -JYB SMILES_CANONICAL CACTVS 3.385 CCn1c(nc2c(N)ncnc12)C#C -JYB SMILES CACTVS 3.385 CCn1c(nc2c(N)ncnc12)C#C -JYB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CCn1c(nc2c1ncnc2N)C#C -JYB SMILES "OpenEye OEToolkits" 2.0.7 CCn1c(nc2c1ncnc2N)C#C +JYB InChI InChI 1.03 "InChI=1S/C9H9N5/c1-3-6-13-7-8(10)11-5-12-9(7)14(6)4-2/h1,5H,4H2,2H3,(H2,10,11,12)" +JYB InChIKey InChI 1.03 AZRUGQVPCIZUAB-UHFFFAOYSA-N +JYB SMILES_CANONICAL CACTVS 3.385 "CCn1c(nc2c(N)ncnc12)C#C" +JYB SMILES CACTVS 3.385 "CCn1c(nc2c(N)ncnc12)C#C" +JYB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCn1c(nc2c1ncnc2N)C#C" +JYB SMILES "OpenEye OEToolkits" 2.0.7 "CCn1c(nc2c1ncnc2N)C#C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JYB acedrg 243 "dictionary generator" -JYB acedrg_database 11 "data source" -JYB rdkit 2017.03.2 "Chemoinformatics tool" -JYB refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JYB acedrg 326 "dictionary generator" +JYB acedrg_database 12 "data source" +JYB rdkit 2023.03.3 "Chemoinformatics tool" +JYB servalcat 0.4.120 'optimization tool' diff --git a/j/JZZ.cif b/j/JZZ.cif index 34c5cd172..1684db56d 100644 --- a/j/JZZ.cif +++ b/j/JZZ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,123 +7,176 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JZZ JZZ 4-[7-(3,3-dimethylbut-1-yn-1-yl)naphthalen-1-yl]-5-methoxy-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one NON-POLYMER 46 25 . -# +JZZ JZZ "4-[7-(3,3-dimethylbut-1-yn-1-yl)naphthalen-1-yl]-5-methoxy-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one" NON-POLYMER 46 25 . + data_comp_JZZ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JZZ N2 N NT 0 9.948 135.742 80.029 -JZZ C3 C CR5 0 10.820 136.376 80.914 -JZZ O3 O O2 0 10.398 137.235 81.845 -JZZ N4 N NRD5 0 12.092 135.988 80.706 -JZZ N5 N NT 0 12.027 135.105 79.657 -JZZ C6 C CR5 0 10.751 134.948 79.226 -JZZ O6 O O 0 10.364 134.223 78.312 -JZZ C7 C CH3 0 13.248 134.480 79.156 -JZZ C27 C CH3 0 11.229 138.383 82.073 -JZZ CAA C CH3 0 9.657 128.639 82.588 -JZZ CAB C CR16 0 5.776 132.853 80.986 -JZZ CAC C CR16 0 5.317 134.050 80.524 -JZZ CAD C CR66 0 6.221 135.081 80.166 -JZZ CAE C CR16 0 5.762 136.332 79.684 -JZZ CAF C CR16 0 6.641 137.313 79.343 -JZZ CAG C CH3 0 7.346 127.875 81.905 -JZZ CAH C CT 0 8.155 128.936 82.664 -JZZ CAI C CSP 0 7.896 130.256 82.059 -JZZ CAJ C CSP 0 7.613 131.325 81.613 -JZZ CAK C CR6 0 7.166 132.601 81.120 -JZZ CAL C CR16 0 8.068 133.595 80.778 -JZZ CAM C CR66 0 7.626 134.854 80.293 -JZZ CAN C CR6 0 8.526 135.904 79.928 -JZZ CAO C CR16 0 8.029 137.102 79.464 -JZZ CAP C CH3 0 7.717 128.988 84.130 -JZZ H7 H H 0 13.027 133.860 78.446 -JZZ H7A H H 0 13.686 134.003 79.877 -JZZ H7B H H 0 13.843 135.164 78.813 -JZZ H27 H H 0 11.432 138.807 81.223 -JZZ H27A H H 0 12.049 138.095 82.505 -JZZ H27B H H 0 10.752 139.003 82.647 -JZZ HAA H H 0 10.160 129.450 82.781 -JZZ HAAA H H 0 9.888 128.324 81.697 -JZZ HAAB H H 0 9.887 127.956 83.242 -JZZ HAB H H 0 5.157 132.178 81.219 -JZZ HAC H H 0 4.385 134.196 80.441 -JZZ HAE H H 0 4.834 136.485 79.599 -JZZ HAF H H 0 6.316 138.143 79.023 -JZZ HAG H H 0 6.529 128.272 81.556 -JZZ HAGA H H 0 7.114 127.144 82.504 -JZZ HAGB H H 0 7.870 127.524 81.164 -JZZ HAL H H 0 8.991 133.427 80.869 -JZZ HAO H H 0 8.626 137.791 79.225 -JZZ HAP H H 0 6.814 129.348 84.189 -JZZ HAPA H H 0 8.325 129.560 84.629 -JZZ HAPB H H 0 7.733 128.093 84.510 +JZZ N2 N2 N NH0 0 9.973 135.683 80.181 +JZZ C3 C3 C CR5 0 10.872 136.566 80.769 +JZZ O3 O3 O O 0 10.457 137.605 81.517 +JZZ N4 N4 N N20 0 12.113 136.132 80.604 +JZZ N5 N5 N NH0 0 12.031 135.035 79.814 +JZZ C6 C6 C CR5 0 10.740 134.744 79.484 +JZZ O6 O6 O O 0 10.304 133.838 78.803 +JZZ C7 C7 C CH3 0 13.237 134.328 79.412 +JZZ C27 C27 C CH3 0 11.371 138.543 82.115 +JZZ CAA CAA C CH3 0 9.678 128.752 82.439 +JZZ CAB CAB C CR16 0 5.655 132.847 80.902 +JZZ CAC CAC C CR16 0 5.272 134.060 80.418 +JZZ CAD CAD C CR66 0 6.227 135.060 80.124 +JZZ CAE CAE C CR16 0 5.827 136.315 79.612 +JZZ CAF CAF C CR16 0 6.739 137.272 79.322 +JZZ CAG CAG C CH3 0 7.379 127.809 81.866 +JZZ CAH CAH C CT 0 8.152 128.908 82.630 +JZZ CAI CAI C CSP 0 7.748 130.218 82.093 +JZZ CAJ CAJ C CSP 0 7.418 131.289 81.656 +JZZ CAK CAK C CR6 0 7.023 132.569 81.136 +JZZ CAL CAL C CR16 0 7.962 133.539 80.861 +JZZ CAM CAM C CR66 0 7.612 134.788 80.333 +JZZ CAN CAN C CR6 0 8.539 135.840 80.061 +JZZ CAO CAO C CR16 0 8.112 137.023 79.527 +JZZ CAP CAP C CH3 0 7.789 128.876 84.138 +JZZ H7 H7 H H 0 13.002 133.409 79.235 +JZZ H7A H7A H H 0 13.875 134.383 80.135 +JZZ H7B H7B H H 0 13.584 134.751 78.617 +JZZ H27 H27 H H 0 11.962 138.065 82.714 +JZZ H27A H27A H H 0 10.864 139.205 82.606 +JZZ H27B H27B H H 0 11.884 138.970 81.414 +JZZ HAA HAA H H 0 9.971 127.889 82.786 +JZZ HAAA HAAA H H 0 10.143 129.464 82.912 +JZZ HAAB HAAB H H 0 9.897 128.807 81.491 +JZZ HAB HAB H H 0 5.003 132.190 81.088 +JZZ HAC HAC H H 0 4.357 134.230 80.259 +JZZ HAE HAE H H 0 4.910 136.486 79.468 +JZZ HAF HAF H H 0 6.454 138.105 78.979 +JZZ HAG HAG H H 0 6.421 127.937 81.986 +JZZ HAGA HAGA H H 0 7.630 126.929 82.201 +JZZ HAGB HAGB H H 0 7.588 127.861 80.916 +JZZ HAL HAL H H 0 8.871 133.345 81.023 +JZZ HAO HAO H H 0 8.738 137.700 79.326 +JZZ HAP HAP H H 0 8.252 129.596 84.602 +JZZ HAPA HAPA H H 0 8.052 128.022 84.526 +JZZ HAPB HAPB H H 0 6.829 128.997 84.247 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JZZ N2 N[5a](C[6a]C[6a,6a]C[6a])(C[5a]N[5a]O)2{1|C<4>,1|H<1>,3|C<3>} +JZZ C3 C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(OC){1|C<4>,1|O<1>,2|C<3>} +JZZ O3 O(C[5a]N[5a]2)(CH3) +JZZ N4 N[5a](C[5a]N[5a]O)(N[5a]C[5a]C){1|C<3>,1|O<1>} +JZZ N5 N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CH3){1|C<3>,1|O<2>} +JZZ C6 C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C)(O){1|O<2>,2|C<3>} +JZZ O6 O(C[5a]N[5a]2) +JZZ C7 C(N[5a]C[5a]N[5a])(H)3 +JZZ C27 C(OC[5a])(H)3 +JZZ CAA C(CC3)(H)3 +JZZ CAB C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +JZZ CAC C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +JZZ CAD C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{1|N<3>,2|C<3>,3|H<1>} +JZZ CAE C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +JZZ CAF C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|N<3>,2|C<3>} +JZZ CAG C(CC3)(H)3 +JZZ CAH C(CH3)3(CC) +JZZ CAI C(CC[6a])(CC3) +JZZ CAJ C(C[6a]C[6a]2)(CC) +JZZ CAK C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC){1|H<1>,2|C<3>} +JZZ CAL C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){1|H<1>,1|N<3>,3|C<3>} +JZZ CAM C[6a,6a](C[6a]C[6a]N[5a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,3|H<1>,4|C<3>} +JZZ CAN C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]2){1|N<2>,1|N<3>,1|O<1>,1|O<2>,2|H<1>,3|C<3>} +JZZ CAO C[6a](C[6a]C[6a,6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +JZZ CAP C(CC3)(H)3 +JZZ H7 H(CN[5a]HH) +JZZ H7A H(CN[5a]HH) +JZZ H7B H(CN[5a]HH) +JZZ H27 H(CHHO) +JZZ H27A H(CHHO) +JZZ H27B H(CHHO) +JZZ HAA H(CCHH) +JZZ HAAA H(CCHH) +JZZ HAAB H(CCHH) +JZZ HAB H(C[6a]C[6a]2) +JZZ HAC H(C[6a]C[6a,6a]C[6a]) +JZZ HAE H(C[6a]C[6a,6a]C[6a]) +JZZ HAF H(C[6a]C[6a]2) +JZZ HAG H(CCHH) +JZZ HAGA H(CCHH) +JZZ HAGB H(CCHH) +JZZ HAL H(C[6a]C[6a,6a]C[6a]) +JZZ HAO H(C[6a]C[6a]2) +JZZ HAP H(CCHH) +JZZ HAPA H(CCHH) +JZZ HAPB H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JZZ N2 C3 SINGLE y 1.395 0.0168 1.395 0.0168 -JZZ N2 C6 SINGLE y 1.388 0.0100 1.388 0.0100 -JZZ N2 CAN SINGLE n 1.433 0.0100 1.433 0.0100 -JZZ C3 O3 SINGLE n 1.332 0.0100 1.332 0.0100 -JZZ C3 N4 DOUBLE y 1.333 0.0200 1.333 0.0200 -JZZ O3 C27 SINGLE n 1.430 0.0147 1.430 0.0147 -JZZ N4 N5 SINGLE y 1.370 0.0100 1.370 0.0100 -JZZ N5 C6 SINGLE y 1.357 0.0100 1.357 0.0100 -JZZ N5 C7 SINGLE n 1.460 0.0100 1.460 0.0100 -JZZ C6 O6 DOUBLE n 1.229 0.0100 1.229 0.0100 -JZZ CAA CAH SINGLE n 1.528 0.0120 1.528 0.0120 -JZZ CAB CAC DOUBLE y 1.362 0.0100 1.362 0.0100 -JZZ CAB CAK SINGLE y 1.417 0.0100 1.417 0.0100 -JZZ CAC CAD SINGLE y 1.415 0.0105 1.415 0.0105 -JZZ CAD CAE DOUBLE y 1.415 0.0105 1.415 0.0105 -JZZ CAD CAM SINGLE y 1.421 0.0102 1.421 0.0102 -JZZ CAE CAF SINGLE y 1.358 0.0103 1.358 0.0103 -JZZ CAF CAO DOUBLE y 1.406 0.0100 1.406 0.0100 -JZZ CAG CAH SINGLE n 1.528 0.0120 1.528 0.0120 -JZZ CAH CAI SINGLE n 1.470 0.0164 1.470 0.0164 -JZZ CAH CAP SINGLE n 1.528 0.0120 1.528 0.0120 -JZZ CAI CAJ TRIPLE n 1.192 0.0100 1.192 0.0100 -JZZ CAJ CAK SINGLE n 1.439 0.0120 1.439 0.0120 -JZZ CAK CAL DOUBLE y 1.380 0.0100 1.380 0.0100 -JZZ CAL CAM SINGLE y 1.410 0.0105 1.410 0.0105 -JZZ CAM CAN DOUBLE y 1.421 0.0100 1.421 0.0100 -JZZ CAN CAO SINGLE y 1.371 0.0113 1.371 0.0113 -JZZ C7 H7 SINGLE n 1.089 0.0100 0.969 0.0184 -JZZ C7 H7A SINGLE n 1.089 0.0100 0.969 0.0184 -JZZ C7 H7B SINGLE n 1.089 0.0100 0.969 0.0184 -JZZ C27 H27 SINGLE n 1.089 0.0100 0.970 0.0170 -JZZ C27 H27A SINGLE n 1.089 0.0100 0.970 0.0170 -JZZ C27 H27B SINGLE n 1.089 0.0100 0.970 0.0170 -JZZ CAA HAA SINGLE n 1.089 0.0100 0.973 0.0146 -JZZ CAA HAAA SINGLE n 1.089 0.0100 0.973 0.0146 -JZZ CAA HAAB SINGLE n 1.089 0.0100 0.973 0.0146 -JZZ CAB HAB SINGLE n 1.082 0.0130 0.945 0.0184 -JZZ CAC HAC SINGLE n 1.082 0.0130 0.947 0.0180 -JZZ CAE HAE SINGLE n 1.082 0.0130 0.944 0.0192 -JZZ CAF HAF SINGLE n 1.082 0.0130 0.947 0.0200 -JZZ CAG HAG SINGLE n 1.089 0.0100 0.973 0.0146 -JZZ CAG HAGA SINGLE n 1.089 0.0100 0.973 0.0146 -JZZ CAG HAGB SINGLE n 1.089 0.0100 0.973 0.0146 -JZZ CAL HAL SINGLE n 1.082 0.0130 0.945 0.0200 -JZZ CAO HAO SINGLE n 1.082 0.0130 0.943 0.0100 -JZZ CAP HAP SINGLE n 1.089 0.0100 0.973 0.0146 -JZZ CAP HAPA SINGLE n 1.089 0.0100 0.973 0.0146 -JZZ CAP HAPB SINGLE n 1.089 0.0100 0.973 0.0146 +JZZ N2 C3 SINGLE y 1.385 0.0104 1.385 0.0104 +JZZ N2 C6 SINGLE y 1.394 0.0100 1.394 0.0100 +JZZ N2 CAN SINGLE n 1.439 0.0100 1.439 0.0100 +JZZ C3 O3 SINGLE n 1.337 0.0154 1.337 0.0154 +JZZ C3 N4 DOUBLE y 1.321 0.0153 1.321 0.0153 +JZZ O3 C27 SINGLE n 1.431 0.0200 1.431 0.0200 +JZZ N4 N5 SINGLE y 1.358 0.0177 1.358 0.0177 +JZZ N5 C6 SINGLE y 1.365 0.0100 1.365 0.0100 +JZZ N5 C7 SINGLE n 1.455 0.0100 1.455 0.0100 +JZZ C6 O6 DOUBLE n 1.214 0.0100 1.214 0.0100 +JZZ CAA CAH SINGLE n 1.525 0.0200 1.525 0.0200 +JZZ CAB CAC DOUBLE y 1.363 0.0100 1.363 0.0100 +JZZ CAB CAK SINGLE y 1.417 0.0100 1.417 0.0100 +JZZ CAC CAD SINGLE y 1.415 0.0121 1.415 0.0121 +JZZ CAD CAE DOUBLE y 1.415 0.0121 1.415 0.0121 +JZZ CAD CAM SINGLE y 1.424 0.0100 1.424 0.0100 +JZZ CAE CAF SINGLE y 1.358 0.0137 1.358 0.0137 +JZZ CAF CAO DOUBLE y 1.412 0.0100 1.412 0.0100 +JZZ CAG CAH SINGLE n 1.525 0.0200 1.525 0.0200 +JZZ CAH CAI SINGLE n 1.474 0.0100 1.474 0.0100 +JZZ CAH CAP SINGLE n 1.525 0.0200 1.525 0.0200 +JZZ CAI CAJ TRIPLE n 1.202 0.0100 1.202 0.0100 +JZZ CAJ CAK SINGLE n 1.438 0.0100 1.438 0.0100 +JZZ CAK CAL DOUBLE y 1.377 0.0121 1.377 0.0121 +JZZ CAL CAM SINGLE y 1.394 0.0114 1.394 0.0114 +JZZ CAM CAN DOUBLE y 1.420 0.0100 1.420 0.0100 +JZZ CAN CAO SINGLE y 1.363 0.0100 1.363 0.0100 +JZZ C7 H7 SINGLE n 1.092 0.0100 0.965 0.0145 +JZZ C7 H7A SINGLE n 1.092 0.0100 0.965 0.0145 +JZZ C7 H7B SINGLE n 1.092 0.0100 0.965 0.0145 +JZZ C27 H27 SINGLE n 1.092 0.0100 0.968 0.0174 +JZZ C27 H27A SINGLE n 1.092 0.0100 0.968 0.0174 +JZZ C27 H27B SINGLE n 1.092 0.0100 0.968 0.0174 +JZZ CAA HAA SINGLE n 1.092 0.0100 0.973 0.0153 +JZZ CAA HAAA SINGLE n 1.092 0.0100 0.973 0.0153 +JZZ CAA HAAB SINGLE n 1.092 0.0100 0.973 0.0153 +JZZ CAB HAB SINGLE n 1.085 0.0150 0.944 0.0182 +JZZ CAC HAC SINGLE n 1.085 0.0150 0.944 0.0132 +JZZ CAE HAE SINGLE n 1.085 0.0150 0.944 0.0200 +JZZ CAF HAF SINGLE n 1.085 0.0150 0.945 0.0200 +JZZ CAG HAG SINGLE n 1.092 0.0100 0.973 0.0153 +JZZ CAG HAGA SINGLE n 1.092 0.0100 0.973 0.0153 +JZZ CAG HAGB SINGLE n 1.092 0.0100 0.973 0.0153 +JZZ CAL HAL SINGLE n 1.085 0.0150 0.944 0.0100 +JZZ CAO HAO SINGLE n 1.085 0.0150 0.944 0.0100 +JZZ CAP HAP SINGLE n 1.092 0.0100 0.973 0.0153 +JZZ CAP HAPA SINGLE n 1.092 0.0100 0.973 0.0153 +JZZ CAP HAPB SINGLE n 1.092 0.0100 0.973 0.0153 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -132,88 +184,89 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JZZ C3 N2 C6 108.641 1.96 -JZZ C3 N2 CAN 124.897 2.56 -JZZ C6 N2 CAN 124.179 2.12 -JZZ N2 C3 O3 122.290 2.91 -JZZ N2 C3 N4 113.005 1.94 -JZZ O3 C3 N4 124.705 3.00 -JZZ C3 O3 C27 115.093 1.50 -JZZ C3 N4 N5 104.747 1.50 -JZZ N4 N5 C6 111.249 1.50 -JZZ N4 N5 C7 118.244 2.18 -JZZ C6 N5 C7 124.795 3.00 -JZZ N2 C6 N5 108.953 1.50 -JZZ N2 C6 O6 125.172 1.50 -JZZ N5 C6 O6 125.875 1.81 -JZZ N5 C7 H7 109.462 1.50 -JZZ N5 C7 H7A 109.462 1.50 -JZZ N5 C7 H7B 109.462 1.50 -JZZ H7 C7 H7A 109.466 1.50 -JZZ H7 C7 H7B 109.466 1.50 -JZZ H7A C7 H7B 109.466 1.50 -JZZ O3 C27 H27 108.315 1.78 -JZZ O3 C27 H27A 108.315 1.78 -JZZ O3 C27 H27B 108.315 1.78 -JZZ H27 C27 H27A 109.716 1.50 -JZZ H27 C27 H27B 109.716 1.50 -JZZ H27A C27 H27B 109.716 1.50 -JZZ CAH CAA HAA 109.544 1.50 -JZZ CAH CAA HAAA 109.544 1.50 -JZZ CAH CAA HAAB 109.544 1.50 -JZZ HAA CAA HAAA 109.377 1.50 -JZZ HAA CAA HAAB 109.377 1.50 -JZZ HAAA CAA HAAB 109.377 1.50 -JZZ CAC CAB CAK 121.452 1.50 -JZZ CAC CAB HAB 119.296 1.50 -JZZ CAK CAB HAB 119.252 1.50 -JZZ CAB CAC CAD 121.229 1.50 -JZZ CAB CAC HAC 119.474 1.50 -JZZ CAD CAC HAC 119.298 1.50 -JZZ CAC CAD CAE 121.649 1.50 -JZZ CAC CAD CAM 119.301 1.50 -JZZ CAE CAD CAM 119.050 1.50 -JZZ CAD CAE CAF 120.981 1.50 -JZZ CAD CAE HAE 119.396 1.50 -JZZ CAF CAE HAE 119.624 1.50 -JZZ CAE CAF CAO 120.343 1.50 -JZZ CAE CAF HAF 119.752 1.50 -JZZ CAO CAF HAF 119.905 1.50 -JZZ CAH CAG HAG 109.544 1.50 -JZZ CAH CAG HAGA 109.544 1.50 -JZZ CAH CAG HAGB 109.544 1.50 -JZZ HAG CAG HAGA 109.377 1.50 -JZZ HAG CAG HAGB 109.377 1.50 -JZZ HAGA CAG HAGB 109.377 1.50 -JZZ CAA CAH CAG 109.560 1.50 -JZZ CAA CAH CAI 108.357 1.50 -JZZ CAA CAH CAP 109.560 1.50 -JZZ CAG CAH CAI 108.357 1.50 -JZZ CAG CAH CAP 109.560 1.50 -JZZ CAI CAH CAP 108.357 1.50 -JZZ CAH CAI CAJ 180.000 3.00 -JZZ CAI CAJ CAK 177.148 2.11 -JZZ CAB CAK CAJ 120.240 1.50 -JZZ CAB CAK CAL 118.659 1.50 -JZZ CAJ CAK CAL 121.101 1.50 -JZZ CAK CAL CAM 120.428 1.50 -JZZ CAK CAL HAL 119.810 1.50 -JZZ CAM CAL HAL 119.762 1.50 -JZZ CAD CAM CAL 118.932 1.50 -JZZ CAD CAM CAN 119.446 1.50 -JZZ CAL CAM CAN 121.622 1.50 -JZZ N2 CAN CAM 120.104 1.50 -JZZ N2 CAN CAO 120.071 1.50 -JZZ CAM CAN CAO 119.824 1.50 -JZZ CAF CAO CAN 120.354 1.50 -JZZ CAF CAO HAO 119.792 1.50 -JZZ CAN CAO HAO 119.854 1.50 -JZZ CAH CAP HAP 109.544 1.50 -JZZ CAH CAP HAPA 109.544 1.50 -JZZ CAH CAP HAPB 109.544 1.50 -JZZ HAP CAP HAPA 109.377 1.50 -JZZ HAP CAP HAPB 109.377 1.50 -JZZ HAPA CAP HAPB 109.377 1.50 +JZZ C3 N2 C6 109.549 3.00 +JZZ C3 N2 CAN 125.920 3.00 +JZZ C6 N2 CAN 124.531 3.00 +JZZ N2 C3 O3 123.357 3.00 +JZZ N2 C3 N4 109.390 3.00 +JZZ O3 C3 N4 127.254 3.00 +JZZ C3 O3 C27 116.171 3.00 +JZZ C3 N4 N5 105.512 1.50 +JZZ N4 N5 C6 111.308 1.50 +JZZ N4 N5 C7 120.418 1.78 +JZZ C6 N5 C7 128.274 2.29 +JZZ N2 C6 N5 104.240 1.50 +JZZ N2 C6 O6 125.381 3.00 +JZZ N5 C6 O6 130.379 1.60 +JZZ N5 C7 H7 107.727 1.50 +JZZ N5 C7 H7A 107.727 1.50 +JZZ N5 C7 H7B 107.727 1.50 +JZZ H7 C7 H7A 109.386 2.49 +JZZ H7 C7 H7B 109.386 2.49 +JZZ H7A C7 H7B 109.386 2.49 +JZZ O3 C27 H27 108.315 3.00 +JZZ O3 C27 H27A 108.315 3.00 +JZZ O3 C27 H27B 108.315 3.00 +JZZ H27 C27 H27A 109.741 2.20 +JZZ H27 C27 H27B 109.741 2.20 +JZZ H27A C27 H27B 109.741 2.20 +JZZ CAH CAA HAA 109.535 1.50 +JZZ CAH CAA HAAA 109.535 1.50 +JZZ CAH CAA HAAB 109.535 1.50 +JZZ HAA CAA HAAA 109.371 1.86 +JZZ HAA CAA HAAB 109.371 1.86 +JZZ HAAA CAA HAAB 109.371 1.86 +JZZ CAC CAB CAK 120.709 1.50 +JZZ CAC CAB HAB 119.567 1.50 +JZZ CAK CAB HAB 119.724 1.50 +JZZ CAB CAC CAD 121.060 1.50 +JZZ CAB CAC HAC 119.553 1.50 +JZZ CAD CAC HAC 119.387 1.50 +JZZ CAC CAD CAE 121.699 1.51 +JZZ CAC CAD CAM 119.161 1.50 +JZZ CAE CAD CAM 119.140 1.50 +JZZ CAD CAE CAF 120.974 1.50 +JZZ CAD CAE HAE 119.398 1.50 +JZZ CAF CAE HAE 119.634 1.50 +JZZ CAE CAF CAO 120.083 1.50 +JZZ CAE CAF HAF 119.853 1.50 +JZZ CAO CAF HAF 120.064 1.50 +JZZ CAH CAG HAG 109.535 1.50 +JZZ CAH CAG HAGA 109.535 1.50 +JZZ CAH CAG HAGB 109.535 1.50 +JZZ HAG CAG HAGA 109.371 1.86 +JZZ HAG CAG HAGB 109.371 1.86 +JZZ HAGA CAG HAGB 109.371 1.86 +JZZ CAA CAH CAG 109.573 2.50 +JZZ CAA CAH CAI 109.257 1.50 +JZZ CAA CAH CAP 109.573 2.50 +JZZ CAG CAH CAI 109.257 1.50 +JZZ CAG CAH CAP 109.573 2.50 +JZZ CAI CAH CAP 109.257 1.50 +JZZ CAH CAI CAJ 180.000 3.00 +JZZ CAI CAJ CAK 180.000 3.00 +JZZ CAB CAK CAJ 120.175 1.50 +JZZ CAB CAK CAL 118.916 1.50 +JZZ CAJ CAK CAL 120.908 1.50 +JZZ CAK CAL CAM 121.346 1.50 +JZZ CAK CAL HAL 119.369 1.50 +JZZ CAM CAL HAL 119.285 1.50 +JZZ CAD CAM CAL 118.807 1.50 +JZZ CAD CAM CAN 117.610 1.50 +JZZ CAL CAM CAN 123.583 1.50 +JZZ N2 CAN CAM 119.169 2.79 +JZZ N2 CAN CAO 118.986 2.31 +JZZ CAM CAN CAO 121.846 1.50 +JZZ CAF CAO CAN 120.340 1.50 +JZZ CAF CAO HAO 119.826 1.50 +JZZ CAN CAO HAO 119.833 1.50 +JZZ CAH CAP HAP 109.535 1.50 +JZZ CAH CAP HAPA 109.535 1.50 +JZZ CAH CAP HAPB 109.535 1.50 +JZZ HAP CAP HAPA 109.371 1.86 +JZZ HAP CAP HAPB 109.371 1.86 +JZZ HAPA CAP HAPB 109.371 1.86 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -224,31 +277,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JZZ const_sp2_sp2_3 O3 C3 N2 C6 180.000 5.0 2 -JZZ sp2_sp2_1 CAM CAN N2 C3 180.000 5.0 2 -JZZ const_55 O6 C6 N2 C3 180.000 10.0 2 -JZZ const_13 CAK CAB CAC CAD 0.000 10.0 2 -JZZ const_58 CAC CAB CAK CAJ 180.000 10.0 2 -JZZ const_18 CAB CAC CAD CAE 180.000 10.0 2 -JZZ const_35 CAC CAD CAE CAF 180.000 10.0 2 -JZZ const_21 CAC CAD CAM CAL 0.000 10.0 2 -JZZ const_37 CAD CAE CAF CAO 0.000 10.0 2 -JZZ const_41 CAE CAF CAO CAN 0.000 10.0 2 -JZZ sp3_sp3_14 HAG CAG CAH CAA 180.000 10.0 3 -JZZ sp3_sp3_26 CAA CAH CAP HAP 60.000 10.0 3 -JZZ other_tor_1 CAH CAI CAJ CAK 180.000 10.0 1 -JZZ other_tor_2 CAI CAJ CAK CAB 90.000 10.0 1 -JZZ const_31 CAJ CAK CAL CAM 180.000 10.0 2 -JZZ sp2_sp2_5 N2 C3 O3 C27 180.000 5.0 2 -JZZ const_sp2_sp2_6 O3 C3 N4 N5 180.000 5.0 2 -JZZ const_25 CAK CAL CAM CAD 0.000 10.0 2 -JZZ const_50 CAD CAM CAN N2 180.000 10.0 2 -JZZ const_47 N2 CAN CAO CAF 180.000 10.0 2 -JZZ sp3_sp3_2 H27 C27 O3 C3 -60.000 10.0 3 -JZZ const_sp2_sp2_8 C3 N4 N5 C7 180.000 5.0 2 -JZZ const_12 O6 C6 N5 C7 0.000 10.0 2 -JZZ sp2_sp3_1 N4 N5 C7 H7 150.000 10.0 6 -JZZ sp3_sp3_6 HAA CAA CAH CAG -60.000 10.0 3 +JZZ const_0 O3 C3 N2 C6 180.000 0.0 1 +JZZ sp2_sp2_1 CAM CAN N2 C3 180.000 5.0 2 +JZZ const_1 O6 C6 N2 C3 180.000 0.0 1 +JZZ const_2 CAK CAB CAC CAD 0.000 0.0 1 +JZZ const_3 CAC CAB CAK CAJ 180.000 0.0 1 +JZZ const_4 CAB CAC CAD CAE 180.000 0.0 1 +JZZ const_5 CAC CAD CAE CAF 180.000 0.0 1 +JZZ const_6 CAC CAD CAM CAL 0.000 0.0 1 +JZZ const_7 CAD CAE CAF CAO 0.000 0.0 1 +JZZ const_8 CAE CAF CAO CAN 0.000 0.0 1 +JZZ sp3_sp3_1 HAG CAG CAH CAA 180.000 10.0 3 +JZZ sp3_sp3_2 CAA CAH CAP HAP 60.000 10.0 3 +JZZ const_9 CAJ CAK CAL CAM 180.000 0.0 1 +JZZ sp2_sp2_2 N2 C3 O3 C27 180.000 5.0 2 +JZZ const_10 O3 C3 N4 N5 180.000 0.0 1 +JZZ const_11 CAK CAL CAM CAD 0.000 0.0 1 +JZZ const_12 CAD CAM CAN N2 180.000 0.0 1 +JZZ const_13 N2 CAN CAO CAF 180.000 0.0 1 +JZZ sp2_sp3_1 H27 C27 O3 C3 -60.000 20.0 3 +JZZ const_14 C3 N4 N5 C7 180.000 0.0 1 +JZZ const_15 O6 C6 N5 C7 0.000 0.0 1 +JZZ sp2_sp3_2 N4 N5 C7 H7 150.000 20.0 6 +JZZ sp3_sp3_3 HAA CAA CAH CAG -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -257,57 +309,89 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -JZZ chir_1 CAH CAI CAA CAG both +JZZ chir_1 CAH CAI CAA CAG both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JZZ plan-1 CAB 0.020 -JZZ plan-1 CAC 0.020 -JZZ plan-1 CAD 0.020 -JZZ plan-1 CAE 0.020 -JZZ plan-1 CAF 0.020 -JZZ plan-1 CAJ 0.020 -JZZ plan-1 CAK 0.020 -JZZ plan-1 CAL 0.020 -JZZ plan-1 CAM 0.020 -JZZ plan-1 CAN 0.020 -JZZ plan-1 CAO 0.020 -JZZ plan-1 HAB 0.020 -JZZ plan-1 HAC 0.020 -JZZ plan-1 HAE 0.020 -JZZ plan-1 HAF 0.020 -JZZ plan-1 HAL 0.020 -JZZ plan-1 HAO 0.020 -JZZ plan-1 N2 0.020 -JZZ plan-2 C3 0.020 -JZZ plan-2 C6 0.020 -JZZ plan-2 C7 0.020 -JZZ plan-2 CAN 0.020 -JZZ plan-2 N2 0.020 -JZZ plan-2 N4 0.020 -JZZ plan-2 N5 0.020 -JZZ plan-2 O3 0.020 -JZZ plan-2 O6 0.020 +JZZ plan-1 C3 0.020 +JZZ plan-1 C6 0.020 +JZZ plan-1 C7 0.020 +JZZ plan-1 CAN 0.020 +JZZ plan-1 N2 0.020 +JZZ plan-1 N4 0.020 +JZZ plan-1 N5 0.020 +JZZ plan-1 O3 0.020 +JZZ plan-1 O6 0.020 +JZZ plan-2 CAB 0.020 +JZZ plan-2 CAC 0.020 +JZZ plan-2 CAD 0.020 +JZZ plan-2 CAE 0.020 +JZZ plan-2 CAJ 0.020 +JZZ plan-2 CAK 0.020 +JZZ plan-2 CAL 0.020 +JZZ plan-2 CAM 0.020 +JZZ plan-2 CAN 0.020 +JZZ plan-2 HAB 0.020 +JZZ plan-2 HAC 0.020 +JZZ plan-2 HAL 0.020 +JZZ plan-3 CAC 0.020 +JZZ plan-3 CAD 0.020 +JZZ plan-3 CAE 0.020 +JZZ plan-3 CAF 0.020 +JZZ plan-3 CAL 0.020 +JZZ plan-3 CAM 0.020 +JZZ plan-3 CAN 0.020 +JZZ plan-3 CAO 0.020 +JZZ plan-3 HAE 0.020 +JZZ plan-3 HAF 0.020 +JZZ plan-3 HAO 0.020 +JZZ plan-3 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JZZ ring-1 N2 YES +JZZ ring-1 C3 YES +JZZ ring-1 N4 YES +JZZ ring-1 N5 YES +JZZ ring-1 C6 YES +JZZ ring-2 CAB YES +JZZ ring-2 CAC YES +JZZ ring-2 CAD YES +JZZ ring-2 CAK YES +JZZ ring-2 CAL YES +JZZ ring-2 CAM YES +JZZ ring-3 CAD YES +JZZ ring-3 CAE YES +JZZ ring-3 CAF YES +JZZ ring-3 CAM YES +JZZ ring-3 CAN YES +JZZ ring-3 CAO YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -JZZ SMILES_CANONICAL CACTVS 3.352 COC1=NN(C)C(=O)N1c2cccc3ccc(cc23)C#CC(C)(C)C -JZZ SMILES CACTVS 3.352 COC1=NN(C)C(=O)N1c2cccc3ccc(cc23)C#CC(C)(C)C -JZZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 CC(C)(C)C#Cc1ccc2cccc(c2c1)N3C(=NN(C3=O)C)OC -JZZ SMILES "OpenEye OEToolkits" 1.7.0 CC(C)(C)C#Cc1ccc2cccc(c2c1)N3C(=NN(C3=O)C)OC -JZZ InChI InChI 1.03 InChI=1S/C20H21N3O2/c1-20(2,3)12-11-14-9-10-15-7-6-8-17(16(15)13-14)23-18(25-5)21-22(4)19(23)24/h6-10,13H,1-5H3 -JZZ InChIKey InChI 1.03 XLOATFKILHMZGY-UHFFFAOYSA-N +JZZ SMILES_CANONICAL CACTVS 3.352 "COC1=NN(C)C(=O)N1c2cccc3ccc(cc23)C#CC(C)(C)C" +JZZ SMILES CACTVS 3.352 "COC1=NN(C)C(=O)N1c2cccc3ccc(cc23)C#CC(C)(C)C" +JZZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)(C)C#Cc1ccc2cccc(c2c1)N3C(=NN(C3=O)C)OC" +JZZ SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)(C)C#Cc1ccc2cccc(c2c1)N3C(=NN(C3=O)C)OC" +JZZ InChI InChI 1.03 "InChI=1S/C20H21N3O2/c1-20(2,3)12-11-14-9-10-15-7-6-8-17(16(15)13-14)23-18(25-5)21-22(4)19(23)24/h6-10,13H,1-5H3" +JZZ InChIKey InChI 1.03 XLOATFKILHMZGY-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JZZ acedrg 243 "dictionary generator" -JZZ acedrg_database 11 "data source" -JZZ rdkit 2017.03.2 "Chemoinformatics tool" -JZZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JZZ acedrg 326 "dictionary generator" +JZZ acedrg_database 12 "data source" +JZZ rdkit 2023.03.3 "Chemoinformatics tool" +JZZ servalcat 0.4.120 'optimization tool' diff --git a/k/K1H.cif b/k/K1H.cif index 01223d34d..6053a0067 100644 --- a/k/K1H.cif +++ b/k/K1H.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,142 +7,204 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -K1H K1H "methyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate" NON-POLYMER 55 29 . -# +K1H K1H "methyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate" NON-POLYMER 55 29 . + data_comp_K1H -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -K1H C1 C CH3 0 -14.540 -16.310 -15.737 -K1H C3 C C 0 -15.737 -17.275 -13.917 -K1H O4 O O 0 -15.047 -16.696 -13.104 -K1H C7 C CH2 0 -18.272 -18.549 -11.792 -K1H C9 C CH2 0 -18.995 -18.766 -14.066 -K1H C10 C CH2 0 -17.556 -18.912 -14.517 -K1H C11 C CH1 0 -20.570 -19.467 -12.243 -K1H C12 C CH2 0 -21.330 -18.195 -11.884 -K1H C13 C CH2 0 -22.794 -18.494 -11.561 -K1H C14 C CH1 0 -22.909 -19.507 -10.437 -K1H C15 C CH2 0 -22.158 -20.777 -10.791 -K1H C16 C CH2 0 -20.696 -20.480 -11.111 -K1H C20 C CR16 0 -24.665 -19.956 -6.595 -K1H C22 C CR66 0 -26.743 -19.402 -7.362 -K1H C24 C CR16 0 -27.177 -19.146 -9.756 -K1H C27 C CR16 0 -28.099 -19.087 -7.121 -K1H N29 N NSP 0 -30.156 -18.404 -11.431 -K1H O2 O O2 0 -15.691 -17.029 -15.244 -K1H N5 N NR6 0 -16.653 -18.227 -13.593 -K1H C6 C CH2 0 -16.831 -18.710 -12.227 -K1H N8 N NT 0 -19.162 -19.290 -12.700 -K1H N17 N NH1 0 -24.301 -19.826 -10.131 -K1H C18 C CR6 0 -24.866 -19.757 -8.883 -K1H N19 N NRD6 0 -24.095 -20.023 -7.819 -K1H N21 N NRD6 0 -25.909 -19.672 -6.285 -K1H C23 C CR66 0 -26.269 -19.433 -8.708 -K1H C25 C CR6 0 -28.499 -18.842 -9.491 -K1H C26 C CR16 0 -28.947 -18.815 -8.161 -K1H C28 C CSP 0 -29.407 -18.552 -10.570 -K1H H1 H H 0 -13.727 -16.760 -15.454 -K1H H2 H H 0 -14.549 -15.405 -15.386 -K1H H3 H H 0 -14.571 -16.280 -16.706 -K1H H4 H H 0 -18.375 -18.886 -10.868 -K1H H5 H H 0 -18.513 -17.589 -11.801 -K1H H6 H H 0 -19.584 -19.260 -14.690 -K1H H7 H H 0 -19.252 -17.810 -14.088 -K1H H8 H H 0 -17.471 -18.549 -15.419 -K1H H9 H H 0 -17.329 -19.862 -14.550 -K1H H10 H H 0 -21.039 -19.861 -13.014 -K1H H11 H H 0 -20.906 -17.773 -11.105 -K1H H12 H H 0 -21.282 -17.571 -12.640 -K1H H13 H H 0 -23.239 -18.842 -12.360 -K1H H14 H H 0 -23.245 -17.665 -11.299 -K1H H15 H H 0 -22.490 -19.116 -9.635 -K1H H16 H H 0 -22.582 -21.199 -11.566 -K1H H17 H H 0 -22.207 -21.403 -10.040 -K1H H18 H H 0 -20.253 -20.127 -10.309 -K1H H19 H H 0 -20.243 -21.311 -11.376 -K1H H20 H H 0 -24.096 -20.140 -5.871 -K1H H21 H H 0 -26.877 -19.163 -10.650 -K1H H22 H H 0 -28.420 -19.064 -6.233 -K1H H23 H H 0 -16.256 -18.220 -11.607 -K1H H24 H H 0 -16.589 -19.657 -12.181 -K1H H26 H H 0 -24.798 -20.114 -10.786 -K1H H27 H H 0 -29.851 -18.607 -7.977 +K1H C1 C1 C CH3 0 -14.163 -16.805 -15.802 +K1H C3 C2 C C 0 -15.458 -17.656 -13.978 +K1H O4 O1 O O 0 -14.735 -17.099 -13.173 +K1H C7 C3 C CH2 0 -18.231 -18.348 -11.858 +K1H C9 C4 C CH2 0 -18.939 -18.585 -14.196 +K1H C10 C5 C CH2 0 -17.524 -18.975 -14.578 +K1H C11 C6 C CH1 0 -20.685 -19.026 -12.396 +K1H C12 C7 C CH2 0 -21.344 -17.728 -11.893 +K1H C13 C8 C CH2 0 -22.815 -17.925 -11.503 +K1H C14 C9 C CH1 0 -22.998 -19.081 -10.507 +K1H C15 C10 C CH2 0 -22.398 -20.381 -11.062 +K1H C16 C11 C CH2 0 -20.923 -20.217 -11.453 +K1H C20 C12 C CR16 0 -24.573 -20.517 -6.814 +K1H C22 C13 C CR66 0 -26.740 -20.045 -7.332 +K1H C24 C14 C CR16 0 -27.338 -19.153 -9.505 +K1H C27 C15 C CR16 0 -28.103 -20.007 -6.972 +K1H N29 N1 N NSP 0 -30.463 -18.280 -10.778 +K1H O2 O2 O O 0 -15.278 -17.582 -15.309 +K1H N5 N2 N NH0 0 -16.546 -18.408 -13.637 +K1H C6 C16 C CH2 0 -16.826 -18.766 -12.240 +K1H N8 N3 N N30 0 -19.240 -18.945 -12.781 +K1H N17 N4 N NH1 0 -24.402 -19.295 -10.150 +K1H C18 C17 C CR6 0 -24.925 -19.670 -8.926 +K1H N19 N5 N N20 0 -24.072 -20.138 -8.005 +K1H N21 N6 N N20 0 -25.822 -20.506 -6.413 +K1H C23 C18 C CR66 0 -26.349 -19.612 -8.628 +K1H C25 C19 C CR6 0 -28.659 -19.127 -9.130 +K1H C26 C20 C CR16 0 -29.042 -19.560 -7.852 +K1H C28 C21 C CSP 0 -29.666 -18.655 -10.049 +K1H H1 H1 H H 0 -14.258 -15.882 -15.514 +K1H H2 H2 H H 0 -14.153 -16.839 -16.772 +K1H H3 H3 H H 0 -13.333 -17.174 -15.459 +K1H H4 H4 H H 0 -18.411 -18.634 -10.948 +K1H H5 H5 H H 0 -18.298 -17.380 -11.885 +K1H H6 H6 H H 0 -19.558 -19.040 -14.789 +K1H H7 H7 H H 0 -19.057 -17.630 -14.317 +K1H H8 H8 H H 0 -17.352 -18.658 -15.487 +K1H H9 H9 H H 0 -17.454 -19.954 -14.582 +K1H H10 H10 H H 0 -21.176 -19.257 -13.218 +K1H H11 H11 H H 0 -21.290 -17.045 -12.600 +K1H H12 H12 H H 0 -20.854 -17.391 -11.110 +K1H H13 H13 H H 0 -23.344 -18.104 -12.309 +K1H H14 H14 H H 0 -23.153 -17.100 -11.100 +K1H H15 H15 H H 0 -22.509 -18.847 -9.685 +K1H H16 H16 H H 0 -22.473 -21.083 -10.383 +K1H H17 H17 H H 0 -22.911 -20.667 -11.846 +K1H H18 H18 H H 0 -20.387 -20.098 -10.636 +K1H H19 H19 H H 0 -20.617 -21.042 -11.895 +K1H H20 H20 H H 0 -23.945 -20.831 -6.189 +K1H H21 H21 H H 0 -27.097 -18.858 -10.365 +K1H H22 H22 H H 0 -28.366 -20.298 -6.115 +K1H H23 H23 H H 0 -16.193 -18.327 -11.636 +K1H H24 H24 H H 0 -16.738 -19.736 -12.119 +K1H H26 H26 H H 0 -24.951 -19.223 -10.816 +K1H H27 H27 H H 0 -29.947 -19.542 -7.597 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +K1H C1 C(OC)(H)3 +K1H C3 C(N[6]C[6]2)(OC)(O) +K1H O4 O(CN[6]O) +K1H C7 C[6](C[6]N[6]HH)(N[6]C[6]2)(H)2{1|C<3>,3|C<4>,3|H<1>} +K1H C9 C[6](C[6]N[6]HH)(N[6]C[6]2)(H)2{1|C<3>,3|C<4>,3|H<1>} +K1H C10 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +K1H C11 C[6](C[6]C[6]HH)2(N[6]C[6]2)(H){3|C<4>,8|H<1>} +K1H C12 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<3>,3|C<4>,3|H<1>} +K1H C13 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|N<3>,3|H<1>} +K1H C14 C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|C<4>,4|H<1>} +K1H C15 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|N<3>,3|H<1>} +K1H C16 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<3>,3|C<4>,3|H<1>} +K1H C20 C[6a](N[6a]C[6a,6a])(N[6a]C[6a])(H){1|N<3>,2|C<3>} +K1H C22 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|C<3>,1|N<2>,1|N<3>,3|H<1>} +K1H C24 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<3>,2|N<2>} +K1H C27 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,3|C<3>} +K1H N29 N(CC[6a]) +K1H O2 O(CN[6]O)(CH3) +K1H N5 N[6](C[6]C[6]HH)2(COO){1|N<3>,4|H<1>} +K1H C6 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +K1H N8 N[6](C[6]C[6]2H)(C[6]C[6]HH)2{1|N<3>,2|C<4>,8|H<1>} +K1H N17 N(C[6a]C[6a,6a]N[6a])(C[6]C[6]2H)(H) +K1H C18 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(NC[6]H){1|N<2>,2|C<3>,2|H<1>} +K1H N19 N[6a](C[6a]C[6a,6a]N)(C[6a]N[6a]H){2|C<3>} +K1H N21 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]H){1|H<1>,3|C<3>} +K1H C23 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]N){1|C<2>,1|H<1>,2|C<3>} +K1H C25 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CN){1|H<1>,2|C<3>} +K1H C26 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>} +K1H C28 C(C[6a]C[6a]2)(N) +K1H H1 H(CHHO) +K1H H2 H(CHHO) +K1H H3 H(CHHO) +K1H H4 H(C[6]C[6]N[6]H) +K1H H5 H(C[6]C[6]N[6]H) +K1H H6 H(C[6]C[6]N[6]H) +K1H H7 H(C[6]C[6]N[6]H) +K1H H8 H(C[6]C[6]N[6]H) +K1H H9 H(C[6]C[6]N[6]H) +K1H H10 H(C[6]C[6]2N[6]) +K1H H11 H(C[6]C[6]2H) +K1H H12 H(C[6]C[6]2H) +K1H H13 H(C[6]C[6]2H) +K1H H14 H(C[6]C[6]2H) +K1H H15 H(C[6]C[6]2N) +K1H H16 H(C[6]C[6]2H) +K1H H17 H(C[6]C[6]2H) +K1H H18 H(C[6]C[6]2H) +K1H H19 H(C[6]C[6]2H) +K1H H20 H(C[6a]N[6a]2) +K1H H21 H(C[6a]C[6a,6a]C[6a]) +K1H H22 H(C[6a]C[6a,6a]C[6a]) +K1H H23 H(C[6]C[6]N[6]H) +K1H H24 H(C[6]C[6]N[6]H) +K1H H26 H(NC[6a]C[6]) +K1H H27 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -K1H C1 O2 SINGLE n 1.441 0.0100 1.441 0.0100 -K1H C3 O2 SINGLE n 1.338 0.0159 1.338 0.0159 -K1H C9 C10 SINGLE n 1.512 0.0100 1.512 0.0100 -K1H C10 N5 SINGLE n 1.454 0.0100 1.454 0.0100 -K1H C9 N8 SINGLE n 1.462 0.0169 1.462 0.0169 -K1H C3 N5 SINGLE n 1.350 0.0100 1.350 0.0100 -K1H C3 O4 DOUBLE n 1.211 0.0100 1.211 0.0100 -K1H N5 C6 SINGLE n 1.454 0.0100 1.454 0.0100 -K1H C11 N8 SINGLE n 1.478 0.0168 1.478 0.0168 -K1H C7 N8 SINGLE n 1.462 0.0169 1.462 0.0169 -K1H C11 C12 SINGLE n 1.522 0.0112 1.522 0.0112 -K1H C11 C16 SINGLE n 1.522 0.0112 1.522 0.0112 -K1H C12 C13 SINGLE n 1.526 0.0100 1.526 0.0100 -K1H C7 C6 SINGLE n 1.512 0.0100 1.512 0.0100 -K1H C13 C14 SINGLE n 1.516 0.0100 1.516 0.0100 -K1H C15 C16 SINGLE n 1.526 0.0100 1.526 0.0100 -K1H N29 C28 TRIPLE n 1.149 0.0200 1.149 0.0200 -K1H C14 C15 SINGLE n 1.516 0.0100 1.516 0.0100 -K1H C14 N17 SINGLE n 1.457 0.0100 1.457 0.0100 -K1H C25 C28 SINGLE n 1.440 0.0102 1.440 0.0102 -K1H N17 C18 SINGLE n 1.349 0.0200 1.349 0.0200 -K1H C24 C25 DOUBLE y 1.378 0.0100 1.378 0.0100 -K1H C24 C23 SINGLE y 1.410 0.0105 1.410 0.0105 -K1H C25 C26 SINGLE y 1.399 0.0124 1.399 0.0124 -K1H C18 C23 DOUBLE y 1.443 0.0100 1.443 0.0100 -K1H C18 N19 SINGLE y 1.335 0.0100 1.335 0.0100 -K1H C22 C23 SINGLE y 1.421 0.0100 1.421 0.0100 -K1H C20 N19 DOUBLE y 1.348 0.0100 1.348 0.0100 -K1H C27 C26 DOUBLE y 1.365 0.0116 1.365 0.0116 -K1H C22 C27 SINGLE y 1.410 0.0100 1.410 0.0100 -K1H C22 N21 DOUBLE y 1.383 0.0129 1.383 0.0129 -K1H C20 N21 SINGLE y 1.310 0.0100 1.310 0.0100 -K1H C1 H1 SINGLE n 1.089 0.0100 0.970 0.0175 -K1H C1 H2 SINGLE n 1.089 0.0100 0.970 0.0175 -K1H C1 H3 SINGLE n 1.089 0.0100 0.970 0.0175 -K1H C7 H4 SINGLE n 1.089 0.0100 0.990 0.0100 -K1H C7 H5 SINGLE n 1.089 0.0100 0.990 0.0100 -K1H C9 H6 SINGLE n 1.089 0.0100 0.990 0.0100 -K1H C9 H7 SINGLE n 1.089 0.0100 0.990 0.0100 -K1H C10 H8 SINGLE n 1.089 0.0100 0.978 0.0161 -K1H C10 H9 SINGLE n 1.089 0.0100 0.978 0.0161 -K1H C11 H10 SINGLE n 1.089 0.0100 0.985 0.0102 -K1H C12 H11 SINGLE n 1.089 0.0100 0.982 0.0153 -K1H C12 H12 SINGLE n 1.089 0.0100 0.982 0.0153 -K1H C13 H13 SINGLE n 1.089 0.0100 0.979 0.0145 -K1H C13 H14 SINGLE n 1.089 0.0100 0.979 0.0145 -K1H C14 H15 SINGLE n 1.089 0.0100 0.986 0.0100 -K1H C15 H16 SINGLE n 1.089 0.0100 0.979 0.0145 -K1H C15 H17 SINGLE n 1.089 0.0100 0.979 0.0145 -K1H C16 H18 SINGLE n 1.089 0.0100 0.982 0.0153 -K1H C16 H19 SINGLE n 1.089 0.0100 0.982 0.0153 -K1H C20 H20 SINGLE n 1.082 0.0130 0.939 0.0106 -K1H C24 H21 SINGLE n 1.082 0.0130 0.945 0.0200 -K1H C27 H22 SINGLE n 1.082 0.0130 0.944 0.0200 -K1H C6 H23 SINGLE n 1.089 0.0100 0.978 0.0161 -K1H C6 H24 SINGLE n 1.089 0.0100 0.978 0.0161 -K1H N17 H26 SINGLE n 1.016 0.0100 0.873 0.0200 -K1H C26 H27 SINGLE n 1.082 0.0130 0.945 0.0181 +K1H C1 O2 SINGLE n 1.442 0.0100 1.442 0.0100 +K1H C3 O2 SINGLE n 1.333 0.0126 1.333 0.0126 +K1H C9 C10 SINGLE n 1.512 0.0100 1.512 0.0100 +K1H C10 N5 SINGLE n 1.458 0.0100 1.458 0.0100 +K1H C9 N8 SINGLE n 1.462 0.0139 1.462 0.0139 +K1H C3 N5 SINGLE n 1.351 0.0100 1.351 0.0100 +K1H C3 O4 DOUBLE n 1.212 0.0100 1.212 0.0100 +K1H N5 C6 SINGLE n 1.458 0.0100 1.458 0.0100 +K1H C11 N8 SINGLE n 1.479 0.0100 1.479 0.0100 +K1H C7 N8 SINGLE n 1.462 0.0139 1.462 0.0139 +K1H C11 C12 SINGLE n 1.525 0.0111 1.525 0.0111 +K1H C11 C16 SINGLE n 1.525 0.0111 1.525 0.0111 +K1H C12 C13 SINGLE n 1.527 0.0100 1.527 0.0100 +K1H C7 C6 SINGLE n 1.512 0.0100 1.512 0.0100 +K1H C13 C14 SINGLE n 1.529 0.0100 1.529 0.0100 +K1H C15 C16 SINGLE n 1.527 0.0100 1.527 0.0100 +K1H N29 C28 TRIPLE n 1.143 0.0104 1.143 0.0104 +K1H C14 C15 SINGLE n 1.529 0.0100 1.529 0.0100 +K1H C14 N17 SINGLE n 1.458 0.0107 1.458 0.0107 +K1H C25 C28 SINGLE n 1.443 0.0100 1.443 0.0100 +K1H N17 C18 SINGLE n 1.350 0.0193 1.350 0.0193 +K1H C24 C25 DOUBLE y 1.374 0.0100 1.374 0.0100 +K1H C24 C23 SINGLE y 1.394 0.0114 1.394 0.0114 +K1H C25 C26 SINGLE y 1.405 0.0142 1.405 0.0142 +K1H C18 C23 DOUBLE y 1.446 0.0131 1.446 0.0131 +K1H C18 N19 SINGLE y 1.337 0.0100 1.337 0.0100 +K1H C22 C23 SINGLE y 1.419 0.0100 1.419 0.0100 +K1H C20 N19 DOUBLE y 1.347 0.0100 1.347 0.0100 +K1H C27 C26 DOUBLE y 1.363 0.0100 1.363 0.0100 +K1H C22 C27 SINGLE y 1.410 0.0100 1.410 0.0100 +K1H C22 N21 DOUBLE y 1.379 0.0135 1.379 0.0135 +K1H C20 N21 SINGLE y 1.313 0.0100 1.313 0.0100 +K1H C1 H1 SINGLE n 1.092 0.0100 0.971 0.0163 +K1H C1 H2 SINGLE n 1.092 0.0100 0.971 0.0163 +K1H C1 H3 SINGLE n 1.092 0.0100 0.971 0.0163 +K1H C7 H4 SINGLE n 1.092 0.0100 0.970 0.0100 +K1H C7 H5 SINGLE n 1.092 0.0100 0.970 0.0100 +K1H C9 H6 SINGLE n 1.092 0.0100 0.970 0.0100 +K1H C9 H7 SINGLE n 1.092 0.0100 0.970 0.0100 +K1H C10 H8 SINGLE n 1.092 0.0100 0.980 0.0181 +K1H C10 H9 SINGLE n 1.092 0.0100 0.980 0.0181 +K1H C11 H10 SINGLE n 1.092 0.0100 0.984 0.0100 +K1H C12 H11 SINGLE n 1.092 0.0100 0.984 0.0127 +K1H C12 H12 SINGLE n 1.092 0.0100 0.984 0.0127 +K1H C13 H13 SINGLE n 1.092 0.0100 0.979 0.0164 +K1H C13 H14 SINGLE n 1.092 0.0100 0.979 0.0164 +K1H C14 H15 SINGLE n 1.092 0.0100 0.985 0.0100 +K1H C15 H16 SINGLE n 1.092 0.0100 0.979 0.0164 +K1H C15 H17 SINGLE n 1.092 0.0100 0.979 0.0164 +K1H C16 H18 SINGLE n 1.092 0.0100 0.984 0.0127 +K1H C16 H19 SINGLE n 1.092 0.0100 0.984 0.0127 +K1H C20 H20 SINGLE n 1.085 0.0150 0.941 0.0105 +K1H C24 H21 SINGLE n 1.085 0.0150 0.943 0.0176 +K1H C27 H22 SINGLE n 1.085 0.0150 0.943 0.0200 +K1H C6 H23 SINGLE n 1.092 0.0100 0.980 0.0181 +K1H C6 H24 SINGLE n 1.092 0.0100 0.980 0.0181 +K1H N17 H26 SINGLE n 1.013 0.0120 0.869 0.0200 +K1H C26 H27 SINGLE n 1.085 0.0150 0.941 0.0196 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -151,112 +212,113 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -K1H O2 C1 H1 109.505 1.50 -K1H O2 C1 H2 109.505 1.50 -K1H O2 C1 H3 109.505 1.50 -K1H H1 C1 H2 109.532 1.53 -K1H H1 C1 H3 109.532 1.53 -K1H H2 C1 H3 109.532 1.53 -K1H O2 C3 N5 111.524 1.50 -K1H O2 C3 O4 124.256 1.50 -K1H N5 C3 O4 124.220 1.50 -K1H N8 C7 C6 110.660 1.50 -K1H N8 C7 H4 109.790 1.50 -K1H N8 C7 H5 109.790 1.50 -K1H C6 C7 H4 109.674 1.50 -K1H C6 C7 H5 109.674 1.50 -K1H H4 C7 H5 108.439 1.50 -K1H C10 C9 N8 110.660 1.50 -K1H C10 C9 H6 109.674 1.50 -K1H C10 C9 H7 109.674 1.50 -K1H N8 C9 H6 109.790 1.50 -K1H N8 C9 H7 109.790 1.50 -K1H H6 C9 H7 108.439 1.50 -K1H C9 C10 N5 110.222 1.50 -K1H C9 C10 H8 109.068 1.50 -K1H C9 C10 H9 109.068 1.50 -K1H N5 C10 H8 109.619 1.50 -K1H N5 C10 H9 109.619 1.50 -K1H H8 C10 H9 108.187 1.50 -K1H N8 C11 C12 114.683 3.00 -K1H N8 C11 C16 114.683 3.00 -K1H N8 C11 H10 106.002 2.00 -K1H C12 C11 C16 110.177 1.50 -K1H C12 C11 H10 107.277 1.50 -K1H C16 C11 H10 107.277 1.50 -K1H C11 C12 C13 111.161 1.50 -K1H C11 C12 H11 108.671 2.44 -K1H C11 C12 H12 108.671 2.44 -K1H C13 C12 H11 109.388 1.50 -K1H C13 C12 H12 109.388 1.50 -K1H H11 C12 H12 108.392 1.50 -K1H C12 C13 C14 111.008 1.50 -K1H C12 C13 H13 109.388 1.50 -K1H C12 C13 H14 109.388 1.50 -K1H C14 C13 H13 109.355 1.50 -K1H C14 C13 H14 109.355 1.50 -K1H H13 C13 H14 108.076 1.50 -K1H C13 C14 C15 110.640 1.50 -K1H C13 C14 N17 111.209 2.04 -K1H C13 C14 H15 108.434 1.50 -K1H C15 C14 N17 111.209 2.04 -K1H C15 C14 H15 108.434 1.50 -K1H N17 C14 H15 108.206 1.50 -K1H C16 C15 C14 111.008 1.50 -K1H C16 C15 H16 109.388 1.50 -K1H C16 C15 H17 109.388 1.50 -K1H C14 C15 H16 109.355 1.50 -K1H C14 C15 H17 109.355 1.50 -K1H H16 C15 H17 108.076 1.50 -K1H C11 C16 C15 111.161 1.50 -K1H C11 C16 H18 108.671 2.44 -K1H C11 C16 H19 108.671 2.44 -K1H C15 C16 H18 109.388 1.50 -K1H C15 C16 H19 109.388 1.50 -K1H H18 C16 H19 108.392 1.50 -K1H N19 C20 N21 128.611 1.50 -K1H N19 C20 H20 115.655 1.50 -K1H N21 C20 H20 115.734 1.50 -K1H C23 C22 C27 119.114 1.50 -K1H C23 C22 N21 121.576 1.50 -K1H C27 C22 N21 119.309 1.50 -K1H C25 C24 C23 120.762 1.50 -K1H C25 C24 H21 119.708 1.50 -K1H C23 C24 H21 119.530 1.50 -K1H C26 C27 C22 120.592 1.50 -K1H C26 C27 H22 119.948 1.50 -K1H C22 C27 H22 119.461 1.50 -K1H C1 O2 C3 115.071 1.50 -K1H C10 N5 C3 123.374 2.85 -K1H C10 N5 C6 113.252 1.50 -K1H C3 N5 C6 123.374 2.85 -K1H N5 C6 C7 110.222 1.50 -K1H N5 C6 H23 109.619 1.50 -K1H N5 C6 H24 109.619 1.50 -K1H C7 C6 H23 109.068 1.50 -K1H C7 C6 H24 109.068 1.50 -K1H H23 C6 H24 108.187 1.50 -K1H C9 N8 C11 113.457 2.49 -K1H C9 N8 C7 109.234 1.57 -K1H C11 N8 C7 113.457 2.49 -K1H C14 N17 C18 123.034 2.33 -K1H C14 N17 H26 118.624 1.57 -K1H C18 N17 H26 118.342 1.52 -K1H N17 C18 C23 120.012 2.28 -K1H N17 C18 N19 118.880 1.88 -K1H C23 C18 N19 121.108 1.50 -K1H C18 N19 C20 117.040 1.50 -K1H C22 N21 C20 114.967 1.50 -K1H C24 C23 C18 123.813 1.72 -K1H C24 C23 C22 119.489 1.50 -K1H C18 C23 C22 116.698 1.50 -K1H C28 C25 C24 120.449 1.50 -K1H C28 C25 C26 120.502 1.50 -K1H C24 C25 C26 119.049 1.50 -K1H C25 C26 C27 120.994 1.50 -K1H C25 C26 H27 119.691 1.50 -K1H C27 C26 H27 119.315 1.50 -K1H N29 C28 C25 177.968 1.50 +K1H O2 C1 H1 109.330 1.73 +K1H O2 C1 H2 109.330 1.73 +K1H O2 C1 H3 109.330 1.73 +K1H H1 C1 H2 109.526 2.98 +K1H H1 C1 H3 109.526 2.98 +K1H H2 C1 H3 109.526 2.98 +K1H O2 C3 N5 111.550 1.50 +K1H O2 C3 O4 124.018 1.50 +K1H N5 C3 O4 124.432 1.50 +K1H N8 C7 C6 110.702 1.50 +K1H N8 C7 H4 109.344 1.50 +K1H N8 C7 H5 109.344 1.50 +K1H C6 C7 H4 109.744 1.50 +K1H C6 C7 H5 109.744 1.50 +K1H H4 C7 H5 108.330 1.50 +K1H C10 C9 N8 110.702 1.50 +K1H C10 C9 H6 109.744 1.50 +K1H C10 C9 H7 109.744 1.50 +K1H N8 C9 H6 109.344 1.50 +K1H N8 C9 H7 109.344 1.50 +K1H H6 C9 H7 108.330 1.50 +K1H C9 C10 N5 110.134 1.50 +K1H C9 C10 H8 108.931 1.50 +K1H C9 C10 H9 108.931 1.50 +K1H N5 C10 H8 109.600 1.50 +K1H N5 C10 H9 109.600 1.50 +K1H H8 C10 H9 108.210 1.50 +K1H N8 C11 C12 112.603 2.95 +K1H N8 C11 C16 112.603 2.95 +K1H N8 C11 H10 107.255 1.55 +K1H C12 C11 C16 111.796 3.00 +K1H C12 C11 H10 106.615 1.50 +K1H C16 C11 H10 106.615 1.50 +K1H C11 C12 C13 111.173 1.50 +K1H C11 C12 H11 109.494 1.50 +K1H C11 C12 H12 109.494 1.50 +K1H C13 C12 H11 109.375 1.50 +K1H C13 C12 H12 109.375 1.50 +K1H H11 C12 H12 108.240 1.50 +K1H C12 C13 C14 111.082 1.50 +K1H C12 C13 H13 109.375 1.50 +K1H C12 C13 H14 109.375 1.50 +K1H C14 C13 H13 109.322 1.50 +K1H C14 C13 H14 109.322 1.50 +K1H H13 C13 H14 108.064 1.50 +K1H C13 C14 C15 110.455 1.50 +K1H C13 C14 N17 110.857 3.00 +K1H C13 C14 H15 108.398 1.50 +K1H C15 C14 N17 110.857 3.00 +K1H C15 C14 H15 108.398 1.50 +K1H N17 C14 H15 108.403 1.50 +K1H C16 C15 C14 111.082 1.50 +K1H C16 C15 H16 109.375 1.50 +K1H C16 C15 H17 109.375 1.50 +K1H C14 C15 H16 109.322 1.50 +K1H C14 C15 H17 109.322 1.50 +K1H H16 C15 H17 108.064 1.50 +K1H C11 C16 C15 111.173 1.50 +K1H C11 C16 H18 109.494 1.50 +K1H C11 C16 H19 109.494 1.50 +K1H C15 C16 H18 109.375 1.50 +K1H C15 C16 H19 109.375 1.50 +K1H H18 C16 H19 108.240 1.50 +K1H N19 C20 N21 128.346 1.50 +K1H N19 C20 H20 115.729 1.50 +K1H N21 C20 H20 115.926 1.50 +K1H C23 C22 C27 119.023 1.50 +K1H C23 C22 N21 121.397 1.50 +K1H C27 C22 N21 119.580 1.50 +K1H C25 C24 C23 120.671 1.50 +K1H C25 C24 H21 119.873 1.50 +K1H C23 C24 H21 119.456 1.50 +K1H C26 C27 C22 120.517 1.50 +K1H C26 C27 H22 119.884 1.50 +K1H C22 C27 H22 119.599 1.50 +K1H C1 O2 C3 115.124 1.50 +K1H C10 N5 C3 122.925 3.00 +K1H C10 N5 C6 114.149 1.50 +K1H C3 N5 C6 122.925 3.00 +K1H N5 C6 C7 110.134 1.50 +K1H N5 C6 H23 109.600 1.50 +K1H N5 C6 H24 109.600 1.50 +K1H C7 C6 H23 108.931 1.50 +K1H C7 C6 H24 108.931 1.50 +K1H H23 C6 H24 108.210 1.50 +K1H C9 N8 C11 113.913 3.00 +K1H C9 N8 C7 109.256 2.08 +K1H C11 N8 C7 113.913 3.00 +K1H C14 N17 C18 124.983 2.63 +K1H C14 N17 H26 117.320 3.00 +K1H C18 N17 H26 117.696 3.00 +K1H N17 C18 C23 120.881 1.97 +K1H N17 C18 N19 118.087 3.00 +K1H C23 C18 N19 121.032 1.50 +K1H C18 N19 C20 117.195 1.50 +K1H C22 N21 C20 115.266 1.50 +K1H C24 C23 C18 124.015 1.50 +K1H C24 C23 C22 119.221 1.50 +K1H C18 C23 C22 116.764 1.50 +K1H C28 C25 C24 120.264 1.50 +K1H C28 C25 C26 119.429 1.50 +K1H C24 C25 C26 120.307 1.50 +K1H C25 C26 C27 120.262 1.50 +K1H C25 C26 H27 120.197 1.50 +K1H C27 C26 H27 119.541 1.50 +K1H N29 C28 C25 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -267,36 +329,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -K1H sp3_sp3_68 H1 C1 O2 C3 -60.000 10.0 3 -K1H sp3_sp3_58 C14 C15 C16 C11 60.000 10.0 3 -K1H const_sp2_sp2_1 N21 C20 N19 C18 0.000 5.0 2 -K1H const_35 N19 C20 N21 C22 0.000 10.0 2 -K1H const_31 C23 C22 C27 C26 0.000 10.0 2 -K1H const_13 C23 C22 N21 C20 0.000 10.0 2 -K1H const_sp2_sp2_9 C27 C22 C23 C24 0.000 5.0 2 -K1H const_17 C18 C23 C24 C25 180.000 10.0 2 -K1H const_20 C23 C24 C25 C28 180.000 10.0 2 -K1H const_27 C25 C26 C27 C22 0.000 10.0 2 -K1H sp2_sp3_10 C3 N5 C6 C7 180.000 10.0 6 -K1H sp2_sp2_2 O4 C3 O2 C1 0.000 5.0 2 -K1H sp2_sp2_3 O2 C3 N5 C10 180.000 5.0 2 -K1H sp2_sp2_7 C23 C18 N17 C14 180.000 5.0 2 -K1H const_sp2_sp2_4 N17 C18 N19 C20 180.000 5.0 2 -K1H const_sp2_sp2_8 N17 C18 C23 C24 0.000 5.0 2 -K1H const_25 C28 C25 C26 C27 180.000 10.0 2 -K1H other_tor_1 N29 C28 C25 C24 90.000 10.0 1 -K1H sp3_sp3_86 N5 C6 C7 N8 180.000 10.0 3 -K1H sp3_sp3_1 C6 C7 N8 C9 60.000 10.0 3 -K1H sp3_sp3_8 C10 C9 N8 C11 60.000 10.0 3 -K1H sp3_sp3_13 N5 C10 C9 N8 60.000 10.0 3 -K1H sp2_sp3_4 C3 N5 C10 C9 180.000 10.0 6 -K1H sp3_sp3_80 N8 C11 C16 C15 60.000 10.0 3 -K1H sp3_sp3_74 C12 C11 N8 C9 180.000 10.0 3 -K1H sp3_sp3_28 N8 C11 C12 C13 180.000 10.0 3 -K1H sp3_sp3_31 C11 C12 C13 C14 -60.000 10.0 3 -K1H sp3_sp3_42 C12 C13 C14 N17 -60.000 10.0 3 -K1H sp3_sp3_52 N17 C14 C15 C16 180.000 10.0 3 -K1H sp2_sp3_14 C18 N17 C14 C13 120.000 10.0 6 +K1H sp2_sp3_1 H1 C1 O2 C3 -60.000 20.0 3 +K1H sp3_sp3_1 C14 C15 C16 C11 60.000 10.0 3 +K1H const_0 N21 C20 N19 C18 0.000 0.0 1 +K1H const_1 N19 C20 N21 C22 0.000 0.0 1 +K1H const_2 C23 C22 C27 C26 0.000 0.0 1 +K1H const_3 C23 C22 N21 C20 0.000 0.0 1 +K1H const_4 C27 C22 C23 C24 0.000 0.0 1 +K1H const_5 C18 C23 C24 C25 180.000 0.0 1 +K1H const_6 C23 C24 C25 C28 180.000 0.0 1 +K1H const_7 C25 C26 C27 C22 0.000 0.0 1 +K1H sp2_sp3_2 C3 N5 C6 C7 180.000 20.0 6 +K1H sp2_sp2_1 O4 C3 O2 C1 0.000 5.0 2 +K1H sp2_sp2_2 O2 C3 N5 C10 180.000 5.0 2 +K1H sp2_sp2_3 C23 C18 N17 C14 180.000 5.0 2 +K1H const_8 N17 C18 N19 C20 180.000 0.0 1 +K1H const_9 N17 C18 C23 C24 0.000 0.0 1 +K1H const_10 C28 C25 C26 C27 180.000 0.0 1 +K1H sp3_sp3_2 N5 C6 C7 N8 180.000 10.0 3 +K1H sp3_sp3_3 C6 C7 N8 C9 60.000 10.0 3 +K1H sp3_sp3_4 C10 C9 N8 C11 60.000 10.0 3 +K1H sp3_sp3_5 N5 C10 C9 N8 60.000 10.0 3 +K1H sp2_sp3_3 C3 N5 C10 C9 180.000 20.0 6 +K1H sp3_sp3_6 N8 C11 C16 C15 60.000 10.0 3 +K1H sp3_sp3_7 C12 C11 N8 C9 180.000 10.0 3 +K1H sp3_sp3_8 N8 C11 C12 C13 180.000 10.0 3 +K1H sp3_sp3_9 C11 C12 C13 C14 -60.000 10.0 3 +K1H sp3_sp3_10 C12 C13 C14 N17 -60.000 10.0 3 +K1H sp3_sp3_11 N17 C14 C15 C16 180.000 10.0 3 +K1H sp2_sp3_4 C18 N17 C14 C13 120.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -305,60 +367,99 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -K1H chir_1 C11 N8 C12 C16 both -K1H chir_2 C14 N17 C13 C15 both -K1H chir_3 N8 C11 C9 C7 both +K1H chir_1 C11 N8 C12 C16 both +K1H chir_2 C14 N17 C13 C15 both +K1H chir_3 N8 C11 C9 C7 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -K1H plan-1 C18 0.020 -K1H plan-1 C20 0.020 -K1H plan-1 C22 0.020 -K1H plan-1 C23 0.020 -K1H plan-1 C24 0.020 -K1H plan-1 C25 0.020 -K1H plan-1 C26 0.020 -K1H plan-1 C27 0.020 -K1H plan-1 C28 0.020 -K1H plan-1 H20 0.020 -K1H plan-1 H21 0.020 -K1H plan-1 H22 0.020 -K1H plan-1 H27 0.020 -K1H plan-1 N17 0.020 -K1H plan-1 N19 0.020 -K1H plan-1 N21 0.020 -K1H plan-2 C3 0.020 -K1H plan-2 N5 0.020 -K1H plan-2 O2 0.020 -K1H plan-2 O4 0.020 -K1H plan-3 C10 0.020 -K1H plan-3 C3 0.020 -K1H plan-3 C6 0.020 -K1H plan-3 N5 0.020 -K1H plan-4 C14 0.020 -K1H plan-4 C18 0.020 -K1H plan-4 H26 0.020 -K1H plan-4 N17 0.020 +K1H plan-1 C18 0.020 +K1H plan-1 C20 0.020 +K1H plan-1 C22 0.020 +K1H plan-1 C23 0.020 +K1H plan-1 C24 0.020 +K1H plan-1 C27 0.020 +K1H plan-1 H20 0.020 +K1H plan-1 N17 0.020 +K1H plan-1 N19 0.020 +K1H plan-1 N21 0.020 +K1H plan-2 C18 0.020 +K1H plan-2 C22 0.020 +K1H plan-2 C23 0.020 +K1H plan-2 C24 0.020 +K1H plan-2 C25 0.020 +K1H plan-2 C26 0.020 +K1H plan-2 C27 0.020 +K1H plan-2 C28 0.020 +K1H plan-2 H21 0.020 +K1H plan-2 H22 0.020 +K1H plan-2 H27 0.020 +K1H plan-2 N21 0.020 +K1H plan-3 C3 0.020 +K1H plan-3 N5 0.020 +K1H plan-3 O2 0.020 +K1H plan-3 O4 0.020 +K1H plan-4 C10 0.020 +K1H plan-4 C3 0.020 +K1H plan-4 C6 0.020 +K1H plan-4 N5 0.020 +K1H plan-5 C14 0.020 +K1H plan-5 C18 0.020 +K1H plan-5 H26 0.020 +K1H plan-5 N17 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +K1H ring-1 C11 NO +K1H ring-1 C12 NO +K1H ring-1 C13 NO +K1H ring-1 C14 NO +K1H ring-1 C15 NO +K1H ring-1 C16 NO +K1H ring-2 C20 YES +K1H ring-2 C22 YES +K1H ring-2 C18 YES +K1H ring-2 N19 YES +K1H ring-2 N21 YES +K1H ring-2 C23 YES +K1H ring-3 C22 YES +K1H ring-3 C24 YES +K1H ring-3 C27 YES +K1H ring-3 C23 YES +K1H ring-3 C25 YES +K1H ring-3 C26 YES +K1H ring-4 C7 NO +K1H ring-4 C9 NO +K1H ring-4 C10 NO +K1H ring-4 N5 NO +K1H ring-4 C6 NO +K1H ring-4 N8 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -K1H InChI InChI 1.03 InChI=1S/C21H26N6O2/c1-29-21(28)27-10-8-26(9-11-27)17-5-3-16(4-6-17)25-20-18-12-15(13-22)2-7-19(18)23-14-24-20/h2,7,12,14,16-17H,3-6,8-11H2,1H3,(H,23,24,25)/t16-,17- -K1H InChIKey InChI 1.03 YCFRZMCRPHNZOC-QAQDUYKDSA-N -K1H SMILES_CANONICAL CACTVS 3.385 COC(=O)N1CCN(CC1)[C@@H]2CC[C@H](CC2)Nc3ncnc4ccc(cc34)C#N -K1H SMILES CACTVS 3.385 COC(=O)N1CCN(CC1)[CH]2CC[CH](CC2)Nc3ncnc4ccc(cc34)C#N -K1H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 COC(=O)N1CCN(CC1)C2CCC(CC2)Nc3c4cc(ccc4ncn3)C#N -K1H SMILES "OpenEye OEToolkits" 2.0.7 COC(=O)N1CCN(CC1)C2CCC(CC2)Nc3c4cc(ccc4ncn3)C#N +K1H InChI InChI 1.03 "InChI=1S/C21H26N6O2/c1-29-21(28)27-10-8-26(9-11-27)17-5-3-16(4-6-17)25-20-18-12-15(13-22)2-7-19(18)23-14-24-20/h2,7,12,14,16-17H,3-6,8-11H2,1H3,(H,23,24,25)/t16-,17-" +K1H InChIKey InChI 1.03 YCFRZMCRPHNZOC-QAQDUYKDSA-N +K1H SMILES_CANONICAL CACTVS 3.385 "COC(=O)N1CCN(CC1)[C@@H]2CC[C@H](CC2)Nc3ncnc4ccc(cc34)C#N" +K1H SMILES CACTVS 3.385 "COC(=O)N1CCN(CC1)[CH]2CC[CH](CC2)Nc3ncnc4ccc(cc34)C#N" +K1H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)N1CCN(CC1)C2CCC(CC2)Nc3c4cc(ccc4ncn3)C#N" +K1H SMILES "OpenEye OEToolkits" 2.0.7 "COC(=O)N1CCN(CC1)C2CCC(CC2)Nc3c4cc(ccc4ncn3)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -K1H acedrg 243 "dictionary generator" -K1H acedrg_database 11 "data source" -K1H rdkit 2017.03.2 "Chemoinformatics tool" -K1H refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +K1H acedrg 326 "dictionary generator" +K1H acedrg_database 12 "data source" +K1H rdkit 2023.03.3 "Chemoinformatics tool" +K1H servalcat 0.4.120 'optimization tool' diff --git a/k/K1Q.cif b/k/K1Q.cif index 6a821bc2c..40e3e8037 100644 --- a/k/K1Q.cif +++ b/k/K1Q.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,164 +7,237 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -K1Q K1Q 3-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-[2-(2-fluorophenyl)ethyl]prop-2-ynamide NON-POLYMER 66 36 . -# +K1Q K1Q "3-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-[2-(2-fluorophenyl)ethyl]prop-2-ynamide" NON-POLYMER 66 36 . + data_comp_K1Q -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -K1Q C6 C CR16 0 26.812 10.932 -1.848 -K1Q C5 C CR6 0 26.744 11.352 -3.174 -K1Q C8 C CR6 0 26.163 10.467 -4.230 -K1Q C4 C CR16 0 27.218 12.628 -3.497 -K1Q N3 N NH1 0 29.164 17.784 -4.509 -K1Q C2 C CR6 0 27.823 13.016 -1.173 -K1Q N1 N NRD6 0 25.558 11.032 -5.222 -K1Q C1 C CH3 0 28.601 13.522 1.078 -K1Q C10 C CH3 0 24.894 12.088 -7.918 -K1Q C11 C CH3 0 22.947 11.395 -6.453 -K1Q C12 C CR6 0 25.540 8.940 -6.490 -K1Q C13 C CH1 0 26.534 8.361 -5.514 -K1Q C14 C CH2 0 26.568 6.827 -5.464 -K1Q C15 C CR16 0 25.431 6.262 -4.685 -K1Q C16 C CR16 0 24.759 6.941 -3.778 -K1Q C17 C CH2 0 25.018 8.372 -3.448 -K1Q C18 C CH1 0 26.272 8.954 -4.112 -K1Q C19 C CSP 0 28.234 14.770 -2.867 -K1Q C20 C CSP 0 28.582 15.888 -3.105 -K1Q C21 C C 0 29.010 17.233 -3.284 -K1Q C22 C CH2 0 28.910 17.095 -5.773 -K1Q C23 C CH2 0 27.563 17.444 -6.361 -K1Q C24 C CR6 0 26.398 16.910 -5.558 -K1Q C25 C CR6 0 26.020 15.577 -5.599 -K1Q C26 C CR16 0 24.963 15.069 -4.879 -K1Q C27 C CR16 0 24.239 15.933 -4.072 -K1Q C28 C CR16 0 24.579 17.272 -4.000 -K1Q C29 C CR16 0 25.652 17.759 -4.739 -K1Q C3 C CR6 0 27.756 13.463 -2.514 -K1Q C7 C CR16 0 27.344 11.745 -0.861 -K1Q C9 C CH1 0 24.193 10.945 -7.200 -K1Q F1 F F 0 26.727 14.733 -6.387 -K1Q N2 N NR6 0 25.136 10.263 -6.270 -K1Q O1 O O2 0 28.364 13.907 -0.276 -K1Q O2 O O 0 25.122 8.292 -7.437 -K1Q O3 O O 0 29.226 17.846 -2.243 -K1Q H1 H H 0 26.500 10.081 -1.613 -K1Q H2 H H 0 27.177 12.933 -4.391 -K1Q H3 H H 0 29.435 18.612 -4.559 -K1Q H4 H H 0 29.184 12.746 1.097 -K1Q H5 H H 0 27.757 13.306 1.506 -K1Q H6 H H 0 29.025 14.256 1.551 -K1Q H7 H H 0 25.834 11.868 -8.041 -K1Q H8 H H 0 24.820 12.903 -7.392 -K1Q H9 H H 0 24.480 12.227 -8.787 -K1Q H10 H H 0 22.713 10.730 -5.781 -K1Q H11 H H 0 22.209 11.491 -7.080 -K1Q H12 H H 0 23.114 12.248 -6.017 -K1Q H13 H H 0 27.433 8.660 -5.788 -K1Q H14 H H 0 26.549 6.469 -6.375 -K1Q H15 H H 0 27.410 6.543 -5.052 -K1Q H16 H H 0 25.183 5.353 -4.860 -K1Q H17 H H 0 24.059 6.499 -3.294 -K1Q H18 H H 0 25.107 8.460 -2.478 -K1Q H19 H H 0 24.240 8.904 -3.721 -K1Q H20 H H 0 27.053 8.746 -3.544 -K1Q H21 H H 0 28.966 16.129 -5.644 -K1Q H22 H H 0 29.606 17.351 -6.409 -K1Q H23 H H 0 27.510 17.085 -7.273 -K1Q H24 H H 0 27.486 18.421 -6.421 -K1Q H25 H H 0 24.740 14.158 -4.934 -K1Q H26 H H 0 23.513 15.604 -3.572 -K1Q H27 H H 0 24.083 17.856 -3.449 -K1Q H28 H H 0 25.880 18.672 -4.686 -K1Q H29 H H 0 27.379 11.431 0.025 -K1Q H30 H H 0 23.907 10.303 -7.881 +K1Q C6 C1 C CR16 0 -1.079 -2.116 -0.846 +K1Q C5 C2 C CR6 0 -1.585 -0.872 -0.474 +K1Q C8 C3 C CR6 0 -3.066 -0.619 -0.535 +K1Q C4 C4 C CR16 0 -0.678 0.085 -0.008 +K1Q N3 N1 N NH1 0 4.197 2.389 2.159 +K1Q C2 C5 C CR6 0 1.175 -1.429 -0.346 +K1Q N1 N2 N N20 0 -3.780 -1.431 -1.244 +K1Q C1 C6 C CH3 0 3.344 -2.701 -0.558 +K1Q C10 C7 C CH3 0 -5.410 -1.866 -3.702 +K1Q C11 C8 C CH3 0 -5.458 -3.780 -2.028 +K1Q C12 C9 C CR6 0 -5.938 -0.666 -0.376 +K1Q C13 C10 C CH1 0 -5.170 0.048 0.735 +K1Q C14 C11 C CH2 0 -5.911 1.202 1.433 +K1Q C15 C12 C CR16 0 -5.843 2.484 0.665 +K1Q C16 C13 C CR16 0 -4.905 2.763 -0.224 +K1Q C17 C14 C CH2 0 -3.832 1.804 -0.634 +K1Q C18 C15 C CH1 0 -3.770 0.510 0.237 +K1Q C19 C16 C CSP 0 1.579 0.838 0.508 +K1Q C20 C17 C CSP 0 2.314 1.705 0.875 +K1Q C21 C18 C C 0 3.223 2.758 1.293 +K1Q C22 C19 C CH2 0 5.295 3.250 2.586 +K1Q C23 C20 C CH2 0 6.481 3.212 1.639 +K1Q C24 C21 C CR6 0 6.991 1.820 1.331 +K1Q C25 C22 C CR6 0 6.522 1.069 0.267 +K1Q C26 C23 C CR16 0 6.973 -0.198 -0.022 +K1Q C27 C24 C CR16 0 7.942 -0.751 0.782 +K1Q C28 C25 C CR16 0 8.443 -0.047 1.852 +K1Q C29 C26 C CR16 0 7.971 1.228 2.125 +K1Q C3 C27 C CR6 0 0.682 -0.178 0.047 +K1Q C7 C28 C CR16 0 0.275 -2.393 -0.793 +K1Q C9 C29 C CH1 0 -5.795 -2.323 -2.304 +K1Q F1 F1 F F 0 5.560 1.608 -0.535 +K1Q N2 N3 N NH0 0 -5.175 -1.437 -1.274 +K1Q O1 O1 O O 0 2.535 -1.564 -0.240 +K1Q O2 O2 O O 0 -7.158 -0.598 -0.440 +K1Q O3 O3 O O 0 3.062 3.897 0.854 +K1Q H1 H1 H H 0 -1.661 -2.785 -1.151 +K1Q H2 H2 H H 0 -0.986 0.937 0.252 +K1Q H3 H3 H H 0 4.179 1.584 2.496 +K1Q H4 H4 H H 0 3.058 -3.461 -0.025 +K1Q H5 H5 H H 0 4.274 -2.501 -0.362 +K1Q H6 H6 H H 0 3.249 -2.912 -1.501 +K1Q H7 H7 H H 0 -4.459 -2.009 -3.847 +K1Q H8 H8 H H 0 -5.611 -0.920 -3.798 +K1Q H9 H9 H H 0 -5.917 -2.370 -4.362 +K1Q H10 H10 H H 0 -5.696 -3.998 -1.112 +K1Q H11 H11 H H 0 -4.505 -3.929 -2.157 +K1Q H12 H12 H H 0 -5.959 -4.351 -2.635 +K1Q H13 H13 H H 0 -5.009 -0.639 1.427 +K1Q H14 H14 H H 0 -5.513 1.343 2.325 +K1Q H15 H15 H H 0 -6.856 0.954 1.567 +K1Q H16 H16 H H 0 -6.522 3.140 0.832 +K1Q H17 H17 H H 0 -4.907 3.630 -0.634 +K1Q H18 H18 H H 0 -3.979 1.547 -1.576 +K1Q H19 H19 H H 0 -2.959 2.261 -0.583 +K1Q H20 H20 H H 0 -3.234 0.711 1.046 +K1Q H21 H21 H H 0 4.971 4.168 2.657 +K1Q H22 H22 H H 0 5.588 2.965 3.472 +K1Q H23 H23 H H 0 6.229 3.651 0.802 +K1Q H24 H24 H H 0 7.210 3.735 2.032 +K1Q H25 H25 H H 0 6.625 -0.673 -0.756 +K1Q H26 H26 H H 0 8.264 -1.619 0.597 +K1Q H27 H27 H H 0 9.108 -0.431 2.401 +K1Q H28 H28 H H 0 8.318 1.707 2.861 +K1Q H29 H29 H H 0 0.582 -3.241 -1.061 +K1Q H30 H30 H H 0 -6.780 -2.232 -2.228 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +K1Q C6 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +K1Q C5 C[6a](C[6]C[6,6]N[6])(C[6a]C[6a]H)2{1|C<2>,1|C<3>,1|N<3>,2|C<4>,2|H<1>} +K1Q C8 C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(N[6]N[6]){2|C<4>,4|C<3>,5|H<1>} +K1Q C4 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +K1Q N3 N(CCHH)(CCO)(H) +K1Q C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +K1Q N1 N[6](C[6]C[6,6]C[6a])(N[6]C[6]C){1|H<1>,1|O<1>,2|C<3>,2|C<4>} +K1Q C1 C(OC[6a])(H)3 +K1Q C10 C(CN[6]CH)(H)3 +K1Q C11 C(CN[6]CH)(H)3 +K1Q C12 C[6](C[6,6]C[6,6]C[6]H)(N[6]N[6]C)(O){1|C<4>,2|C<3>,3|H<1>} +K1Q C13 C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]N[6]O)(H){1|C<4>,1|N<2>,2|C<3>,3|H<1>} +K1Q C14 C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]H)(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>} +K1Q C15 C[6](C[6]C[6,6]HH)(C[6]C[6]H)(H){1|C<3>,1|C<4>,3|H<1>} +K1Q C16 C[6](C[6]C[6,6]HH)(C[6]C[6]H)(H){1|C<3>,1|C<4>,3|H<1>} +K1Q C17 C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]H)(H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>} +K1Q C18 C[6,6](C[6]C[6a]N[6])(C[6,6]C[6]2H)(C[6]C[6]HH)(H){1|N<3>,1|O<1>,3|C<3>,3|H<1>} +K1Q C19 C(C[6a]C[6a]2)(CC) +K1Q C20 C(CC[6a])(CNO) +K1Q C21 C(NCH)(CC)(O) +K1Q C22 C(CC[6a]HH)(NCH)(H)2 +K1Q C23 C(C[6a]C[6a]2)(CHHN)(H)2 +K1Q C24 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCHH){1|C<3>,2|H<1>} +K1Q C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|C<3>,2|H<1>} +K1Q C26 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +K1Q C27 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|F<1>,1|H<1>} +K1Q C28 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +K1Q C29 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|H<1>} +K1Q C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC){1|H<1>,2|C<3>} +K1Q C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,2|C<3>} +K1Q C9 C(N[6]C[6]N[6])(CH3)2(H) +K1Q F1 F(C[6a]C[6a]2) +K1Q N2 N[6](C[6]C[6,6]O)(N[6]C[6])(CCCH){1|C<3>,1|H<1>,2|C<4>} +K1Q O1 O(C[6a]C[6a]2)(CH3) +K1Q O2 O(C[6]C[6,6]N[6]) +K1Q O3 O(CCN) +K1Q H1 H(C[6a]C[6a]2) +K1Q H2 H(C[6a]C[6a]2) +K1Q H3 H(NCC) +K1Q H4 H(CHHO) +K1Q H5 H(CHHO) +K1Q H6 H(CHHO) +K1Q H7 H(CCHH) +K1Q H8 H(CCHH) +K1Q H9 H(CCHH) +K1Q H10 H(CCHH) +K1Q H11 H(CCHH) +K1Q H12 H(CCHH) +K1Q H13 H(C[6,6]C[6,6]C[6]2) +K1Q H14 H(C[6]C[6,6]C[6]H) +K1Q H15 H(C[6]C[6,6]C[6]H) +K1Q H16 H(C[6]C[6]2) +K1Q H17 H(C[6]C[6]2) +K1Q H18 H(C[6]C[6,6]C[6]H) +K1Q H19 H(C[6]C[6,6]C[6]H) +K1Q H20 H(C[6,6]C[6,6]C[6]2) +K1Q H21 H(CCHN) +K1Q H22 H(CCHN) +K1Q H23 H(CC[6a]CH) +K1Q H24 H(CC[6a]CH) +K1Q H25 H(C[6a]C[6a]2) +K1Q H26 H(C[6a]C[6a]2) +K1Q H27 H(C[6a]C[6a]2) +K1Q H28 H(C[6a]C[6a]2) +K1Q H29 H(C[6a]C[6a]2) +K1Q H30 H(CN[6]CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -K1Q C10 C9 SINGLE n 1.516 0.0148 1.516 0.0148 -K1Q C12 O2 DOUBLE n 1.219 0.0100 1.219 0.0100 -K1Q C9 N2 SINGLE n 1.483 0.0100 1.483 0.0100 -K1Q C11 C9 SINGLE n 1.516 0.0148 1.516 0.0148 -K1Q C12 N2 SINGLE n 1.361 0.0200 1.361 0.0200 -K1Q C12 C13 SINGLE n 1.498 0.0142 1.498 0.0142 -K1Q N1 N2 SINGLE n 1.360 0.0105 1.360 0.0105 -K1Q C23 C24 SINGLE n 1.511 0.0100 1.511 0.0100 -K1Q C22 C23 SINGLE n 1.510 0.0176 1.510 0.0176 -K1Q C25 F1 SINGLE n 1.354 0.0100 1.354 0.0100 -K1Q C13 C14 SINGLE n 1.531 0.0100 1.531 0.0100 -K1Q C14 C15 SINGLE n 1.489 0.0100 1.489 0.0100 -K1Q C24 C25 DOUBLE y 1.383 0.0100 1.383 0.0100 -K1Q C24 C29 SINGLE y 1.392 0.0100 1.392 0.0100 -K1Q C13 C18 SINGLE n 1.540 0.0125 1.540 0.0125 -K1Q C25 C26 SINGLE y 1.371 0.0108 1.371 0.0108 -K1Q C28 C29 DOUBLE y 1.387 0.0101 1.387 0.0101 -K1Q C26 C27 DOUBLE y 1.373 0.0180 1.373 0.0180 -K1Q C27 C28 SINGLE y 1.375 0.0147 1.375 0.0147 -K1Q N3 C22 SINGLE n 1.458 0.0102 1.458 0.0102 -K1Q C8 N1 DOUBLE n 1.287 0.0100 1.287 0.0100 -K1Q C15 C16 DOUBLE n 1.316 0.0100 1.316 0.0100 -K1Q C8 C18 SINGLE n 1.511 0.0174 1.511 0.0174 -K1Q C17 C18 SINGLE n 1.515 0.0200 1.515 0.0200 -K1Q C5 C8 SINGLE n 1.489 0.0100 1.489 0.0100 -K1Q N3 C21 SINGLE n 1.345 0.0116 1.345 0.0116 -K1Q C16 C17 SINGLE n 1.489 0.0100 1.489 0.0100 -K1Q C5 C4 SINGLE y 1.392 0.0100 1.392 0.0100 -K1Q C4 C3 DOUBLE y 1.394 0.0100 1.394 0.0100 -K1Q C6 C5 DOUBLE y 1.387 0.0100 1.387 0.0100 -K1Q C20 C21 SINGLE n 1.421 0.0100 1.421 0.0100 -K1Q C21 O3 DOUBLE n 1.227 0.0100 1.227 0.0100 -K1Q C19 C20 TRIPLE n 1.195 0.0107 1.195 0.0107 -K1Q C19 C3 SINGLE n 1.434 0.0100 1.434 0.0100 -K1Q C2 C3 SINGLE y 1.409 0.0100 1.409 0.0100 -K1Q C6 C7 SINGLE y 1.382 0.0100 1.382 0.0100 -K1Q C2 C7 DOUBLE y 1.387 0.0100 1.387 0.0100 -K1Q C2 O1 SINGLE n 1.369 0.0103 1.369 0.0103 -K1Q C1 O1 SINGLE n 1.424 0.0117 1.424 0.0117 -K1Q C6 H1 SINGLE n 1.082 0.0130 0.937 0.0101 -K1Q C4 H2 SINGLE n 1.082 0.0130 0.946 0.0152 -K1Q N3 H3 SINGLE n 1.016 0.0100 0.872 0.0200 -K1Q C1 H4 SINGLE n 1.089 0.0100 0.971 0.0157 -K1Q C1 H5 SINGLE n 1.089 0.0100 0.971 0.0157 -K1Q C1 H6 SINGLE n 1.089 0.0100 0.971 0.0157 -K1Q C10 H7 SINGLE n 1.089 0.0100 0.973 0.0146 -K1Q C10 H8 SINGLE n 1.089 0.0100 0.973 0.0146 -K1Q C10 H9 SINGLE n 1.089 0.0100 0.973 0.0146 -K1Q C11 H10 SINGLE n 1.089 0.0100 0.973 0.0146 -K1Q C11 H11 SINGLE n 1.089 0.0100 0.973 0.0146 -K1Q C11 H12 SINGLE n 1.089 0.0100 0.973 0.0146 -K1Q C13 H13 SINGLE n 1.089 0.0100 0.986 0.0127 -K1Q C14 H14 SINGLE n 1.089 0.0100 0.980 0.0200 -K1Q C14 H15 SINGLE n 1.089 0.0100 0.980 0.0200 -K1Q C15 H16 SINGLE n 1.082 0.0130 0.959 0.0144 -K1Q C16 H17 SINGLE n 1.082 0.0130 0.959 0.0144 -K1Q C17 H18 SINGLE n 1.089 0.0100 0.980 0.0200 -K1Q C17 H19 SINGLE n 1.089 0.0100 0.980 0.0200 -K1Q C18 H20 SINGLE n 1.089 0.0100 0.988 0.0146 -K1Q C22 H21 SINGLE n 1.089 0.0100 0.977 0.0160 -K1Q C22 H22 SINGLE n 1.089 0.0100 0.977 0.0160 -K1Q C23 H23 SINGLE n 1.089 0.0100 0.981 0.0158 -K1Q C23 H24 SINGLE n 1.089 0.0100 0.981 0.0158 -K1Q C26 H25 SINGLE n 1.082 0.0130 0.940 0.0141 -K1Q C27 H26 SINGLE n 1.082 0.0130 0.941 0.0200 -K1Q C28 H27 SINGLE n 1.082 0.0130 0.944 0.0175 -K1Q C29 H28 SINGLE n 1.082 0.0130 0.943 0.0173 -K1Q C7 H29 SINGLE n 1.082 0.0130 0.942 0.0170 -K1Q C9 H30 SINGLE n 1.089 0.0100 0.981 0.0189 +K1Q C10 C9 SINGLE n 1.515 0.0100 1.515 0.0100 +K1Q C12 O2 DOUBLE n 1.220 0.0100 1.220 0.0100 +K1Q C9 N2 SINGLE n 1.481 0.0100 1.481 0.0100 +K1Q C11 C9 SINGLE n 1.515 0.0100 1.515 0.0100 +K1Q C12 N2 SINGLE n 1.362 0.0200 1.362 0.0200 +K1Q C12 C13 SINGLE n 1.516 0.0115 1.516 0.0115 +K1Q N1 N2 SINGLE n 1.364 0.0177 1.364 0.0177 +K1Q C23 C24 SINGLE n 1.510 0.0102 1.510 0.0102 +K1Q C22 C23 SINGLE n 1.509 0.0200 1.509 0.0200 +K1Q C25 F1 SINGLE n 1.363 0.0100 1.363 0.0100 +K1Q C13 C14 SINGLE n 1.529 0.0100 1.529 0.0100 +K1Q C14 C15 SINGLE n 1.491 0.0100 1.491 0.0100 +K1Q C24 C25 DOUBLE y 1.383 0.0100 1.383 0.0100 +K1Q C24 C29 SINGLE y 1.393 0.0100 1.393 0.0100 +K1Q C13 C18 SINGLE n 1.539 0.0137 1.539 0.0137 +K1Q C25 C26 SINGLE y 1.375 0.0100 1.375 0.0100 +K1Q C28 C29 DOUBLE y 1.388 0.0131 1.388 0.0131 +K1Q C26 C27 DOUBLE y 1.373 0.0193 1.373 0.0193 +K1Q C27 C28 SINGLE y 1.375 0.0162 1.375 0.0162 +K1Q N3 C22 SINGLE n 1.455 0.0110 1.455 0.0110 +K1Q C8 N1 DOUBLE n 1.286 0.0100 1.286 0.0100 +K1Q C15 C16 DOUBLE n 1.317 0.0100 1.317 0.0100 +K1Q C8 C18 SINGLE n 1.512 0.0170 1.512 0.0170 +K1Q C17 C18 SINGLE n 1.529 0.0200 1.529 0.0200 +K1Q C5 C8 SINGLE n 1.489 0.0100 1.489 0.0100 +K1Q N3 C21 SINGLE n 1.345 0.0141 1.345 0.0141 +K1Q C16 C17 SINGLE n 1.491 0.0100 1.491 0.0100 +K1Q C5 C4 SINGLE y 1.392 0.0100 1.392 0.0100 +K1Q C4 C3 DOUBLE y 1.388 0.0100 1.388 0.0100 +K1Q C6 C5 DOUBLE y 1.387 0.0100 1.387 0.0100 +K1Q C20 C21 SINGLE n 1.452 0.0108 1.452 0.0108 +K1Q C21 O3 DOUBLE n 1.225 0.0200 1.225 0.0200 +K1Q C19 C20 TRIPLE n 1.195 0.0100 1.195 0.0100 +K1Q C19 C3 SINGLE n 1.433 0.0177 1.433 0.0177 +K1Q C2 C3 SINGLE y 1.404 0.0117 1.404 0.0117 +K1Q C6 C7 SINGLE y 1.382 0.0101 1.382 0.0101 +K1Q C2 C7 DOUBLE y 1.389 0.0100 1.389 0.0100 +K1Q C2 O1 SINGLE n 1.365 0.0100 1.365 0.0100 +K1Q C1 O1 SINGLE n 1.424 0.0142 1.424 0.0142 +K1Q C6 H1 SINGLE n 1.085 0.0150 0.939 0.0103 +K1Q C4 H2 SINGLE n 1.085 0.0150 0.945 0.0181 +K1Q N3 H3 SINGLE n 1.013 0.0120 0.871 0.0200 +K1Q C1 H4 SINGLE n 1.092 0.0100 0.971 0.0159 +K1Q C1 H5 SINGLE n 1.092 0.0100 0.971 0.0159 +K1Q C1 H6 SINGLE n 1.092 0.0100 0.971 0.0159 +K1Q C10 H7 SINGLE n 1.092 0.0100 0.972 0.0148 +K1Q C10 H8 SINGLE n 1.092 0.0100 0.972 0.0148 +K1Q C10 H9 SINGLE n 1.092 0.0100 0.972 0.0148 +K1Q C11 H10 SINGLE n 1.092 0.0100 0.972 0.0148 +K1Q C11 H11 SINGLE n 1.092 0.0100 0.972 0.0148 +K1Q C11 H12 SINGLE n 1.092 0.0100 0.972 0.0148 +K1Q C13 H13 SINGLE n 1.092 0.0100 0.989 0.0190 +K1Q C14 H14 SINGLE n 1.092 0.0100 0.987 0.0195 +K1Q C14 H15 SINGLE n 1.092 0.0100 0.987 0.0195 +K1Q C15 H16 SINGLE n 1.085 0.0150 0.959 0.0144 +K1Q C16 H17 SINGLE n 1.085 0.0150 0.959 0.0144 +K1Q C17 H18 SINGLE n 1.092 0.0100 0.987 0.0195 +K1Q C17 H19 SINGLE n 1.092 0.0100 0.987 0.0195 +K1Q C18 H20 SINGLE n 1.092 0.0100 0.991 0.0164 +K1Q C22 H21 SINGLE n 1.092 0.0100 0.976 0.0137 +K1Q C22 H22 SINGLE n 1.092 0.0100 0.976 0.0137 +K1Q C23 H23 SINGLE n 1.092 0.0100 0.979 0.0168 +K1Q C23 H24 SINGLE n 1.092 0.0100 0.979 0.0168 +K1Q C26 H25 SINGLE n 1.085 0.0150 0.941 0.0150 +K1Q C27 H26 SINGLE n 1.085 0.0150 0.944 0.0200 +K1Q C28 H27 SINGLE n 1.085 0.0150 0.944 0.0180 +K1Q C29 H28 SINGLE n 1.085 0.0150 0.944 0.0143 +K1Q C7 H29 SINGLE n 1.085 0.0150 0.942 0.0176 +K1Q C9 H30 SINGLE n 1.092 0.0100 0.993 0.0140 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -173,127 +245,128 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -K1Q C5 C6 C7 120.641 1.50 -K1Q C5 C6 H1 119.775 1.50 -K1Q C7 C6 H1 119.584 1.50 -K1Q C8 C5 C4 120.372 3.00 -K1Q C8 C5 C6 120.372 3.00 -K1Q C4 C5 C6 119.255 1.50 -K1Q N1 C8 C18 124.358 3.00 -K1Q N1 C8 C5 116.871 1.50 -K1Q C18 C8 C5 118.770 1.50 -K1Q C5 C4 C3 120.326 1.50 -K1Q C5 C4 H2 119.775 1.50 -K1Q C3 C4 H2 119.898 1.50 -K1Q C22 N3 C21 122.239 1.50 -K1Q C22 N3 H3 118.486 2.34 -K1Q C21 N3 H3 119.275 1.94 -K1Q C3 C2 C7 119.916 1.50 -K1Q C3 C2 O1 115.994 1.50 -K1Q C7 C2 O1 124.090 1.50 -K1Q N2 N1 C8 116.138 2.00 -K1Q O1 C1 H4 109.428 1.50 -K1Q O1 C1 H5 109.428 1.50 -K1Q O1 C1 H6 109.428 1.50 -K1Q H4 C1 H5 109.509 1.50 -K1Q H4 C1 H6 109.509 1.50 -K1Q H5 C1 H6 109.509 1.50 -K1Q C9 C10 H7 109.467 1.50 -K1Q C9 C10 H8 109.467 1.50 -K1Q C9 C10 H9 109.467 1.50 -K1Q H7 C10 H8 109.406 1.50 -K1Q H7 C10 H9 109.406 1.50 -K1Q H8 C10 H9 109.406 1.50 -K1Q C9 C11 H10 109.467 1.50 -K1Q C9 C11 H11 109.467 1.50 -K1Q C9 C11 H12 109.467 1.50 -K1Q H10 C11 H11 109.406 1.50 -K1Q H10 C11 H12 109.406 1.50 -K1Q H11 C11 H12 109.406 1.50 -K1Q O2 C12 N2 120.744 1.61 -K1Q O2 C12 C13 121.875 1.84 -K1Q N2 C12 C13 117.381 1.50 -K1Q C12 C13 C14 111.345 2.16 -K1Q C12 C13 C18 110.086 2.10 -K1Q C12 C13 H13 107.973 1.50 -K1Q C14 C13 C18 110.815 2.54 -K1Q C14 C13 H13 107.164 1.50 -K1Q C18 C13 H13 107.113 1.50 -K1Q C13 C14 C15 111.797 1.50 -K1Q C13 C14 H14 109.041 1.50 -K1Q C13 C14 H15 109.041 1.50 -K1Q C15 C14 H14 109.278 1.50 -K1Q C15 C14 H15 109.278 1.50 -K1Q H14 C14 H15 107.755 1.50 -K1Q C14 C15 C16 123.737 1.50 -K1Q C14 C15 H16 117.389 1.98 -K1Q C16 C15 H16 118.874 1.50 -K1Q C15 C16 C17 123.737 1.50 -K1Q C15 C16 H17 118.874 1.50 -K1Q C17 C16 H17 117.389 1.98 -K1Q C18 C17 C16 113.278 1.50 -K1Q C18 C17 H18 108.849 1.50 -K1Q C18 C17 H19 108.849 1.50 -K1Q C16 C17 H18 109.278 1.50 -K1Q C16 C17 H19 109.278 1.50 -K1Q H18 C17 H19 107.755 1.50 -K1Q C13 C18 C8 110.086 2.10 -K1Q C13 C18 C17 110.815 2.54 -K1Q C13 C18 H20 107.823 1.88 -K1Q C8 C18 C17 110.883 2.77 -K1Q C8 C18 H20 107.441 1.66 -K1Q C17 C18 H20 108.231 1.50 -K1Q C20 C19 C3 176.823 1.86 -K1Q C21 C20 C19 176.276 2.23 -K1Q N3 C21 C20 116.359 3.00 -K1Q N3 C21 O3 124.164 1.50 -K1Q C20 C21 O3 119.477 3.00 -K1Q C23 C22 N3 112.412 1.50 -K1Q C23 C22 H21 109.189 1.50 -K1Q C23 C22 H22 109.189 1.50 -K1Q N3 C22 H21 108.842 1.50 -K1Q N3 C22 H22 108.842 1.50 -K1Q H21 C22 H22 108.162 1.50 -K1Q C24 C23 C22 112.597 2.54 -K1Q C24 C23 H23 108.906 1.50 -K1Q C24 C23 H24 108.906 1.50 -K1Q C22 C23 H23 109.025 1.50 -K1Q C22 C23 H24 109.025 1.50 -K1Q H23 C23 H24 107.823 1.50 -K1Q C23 C24 C25 122.011 1.50 -K1Q C23 C24 C29 120.606 1.50 -K1Q C25 C24 C29 117.383 1.50 -K1Q F1 C25 C24 118.022 1.50 -K1Q F1 C25 C26 118.487 1.50 -K1Q C24 C25 C26 123.491 1.50 -K1Q C25 C26 C27 118.208 1.50 -K1Q C25 C26 H25 120.774 1.50 -K1Q C27 C26 H25 121.018 1.50 -K1Q C26 C27 C28 120.090 1.50 -K1Q C26 C27 H26 119.798 1.50 -K1Q C28 C27 H26 120.112 1.50 -K1Q C29 C28 C27 120.036 1.50 -K1Q C29 C28 H27 119.937 1.50 -K1Q C27 C28 H27 120.028 1.50 -K1Q C24 C29 C28 120.793 1.50 -K1Q C24 C29 H28 119.427 1.50 -K1Q C28 C29 H28 119.780 1.50 -K1Q C4 C3 C19 120.422 1.50 -K1Q C4 C3 C2 119.680 1.50 -K1Q C19 C3 C2 119.899 1.50 -K1Q C6 C7 C2 120.181 1.50 -K1Q C6 C7 H29 119.909 1.50 -K1Q C2 C7 H29 119.910 1.50 -K1Q C10 C9 N2 110.019 1.50 -K1Q C10 C9 C11 112.347 1.50 -K1Q C10 C9 H30 108.064 1.50 -K1Q N2 C9 C11 110.019 1.50 -K1Q N2 C9 H30 107.713 1.50 -K1Q C11 C9 H30 108.064 1.50 -K1Q C9 N2 C12 119.603 1.66 -K1Q C9 N2 N1 115.714 1.50 -K1Q C12 N2 N1 124.684 2.47 -K1Q C2 O1 C1 118.009 1.50 +K1Q C5 C6 C7 120.601 1.50 +K1Q C5 C6 H1 119.855 1.50 +K1Q C7 C6 H1 119.544 1.50 +K1Q C8 C5 C4 120.370 3.00 +K1Q C8 C5 C6 120.370 3.00 +K1Q C4 C5 C6 119.260 1.50 +K1Q N1 C8 C18 124.725 3.00 +K1Q N1 C8 C5 117.213 2.55 +K1Q C18 C8 C5 118.063 3.00 +K1Q C5 C4 C3 120.317 1.50 +K1Q C5 C4 H2 119.807 1.50 +K1Q C3 C4 H2 119.876 1.50 +K1Q C22 N3 C21 122.521 1.63 +K1Q C22 N3 H3 118.372 3.00 +K1Q C21 N3 H3 119.107 3.00 +K1Q C3 C2 C7 119.827 1.50 +K1Q C3 C2 O1 116.060 1.83 +K1Q C7 C2 O1 124.113 1.50 +K1Q N2 N1 C8 116.224 3.00 +K1Q O1 C1 H4 109.437 1.50 +K1Q O1 C1 H5 109.437 1.50 +K1Q O1 C1 H6 109.437 1.50 +K1Q H4 C1 H5 109.501 1.55 +K1Q H4 C1 H6 109.501 1.55 +K1Q H5 C1 H6 109.501 1.55 +K1Q C9 C10 H7 109.469 1.50 +K1Q C9 C10 H8 109.469 1.50 +K1Q C9 C10 H9 109.469 1.50 +K1Q H7 C10 H8 109.419 1.50 +K1Q H7 C10 H9 109.419 1.50 +K1Q H8 C10 H9 109.419 1.50 +K1Q C9 C11 H10 109.469 1.50 +K1Q C9 C11 H11 109.469 1.50 +K1Q C9 C11 H12 109.469 1.50 +K1Q H10 C11 H11 109.419 1.50 +K1Q H10 C11 H12 109.419 1.50 +K1Q H11 C11 H12 109.419 1.50 +K1Q O2 C12 N2 120.997 2.87 +K1Q O2 C12 C13 121.692 3.00 +K1Q N2 C12 C13 117.311 2.21 +K1Q C12 C13 C14 111.858 2.63 +K1Q C12 C13 C18 111.734 1.50 +K1Q C12 C13 H13 107.675 2.21 +K1Q C14 C13 C18 110.849 3.00 +K1Q C14 C13 H13 107.401 1.50 +K1Q C18 C13 H13 107.435 1.50 +K1Q C13 C14 C15 111.656 1.50 +K1Q C13 C14 H14 109.209 1.50 +K1Q C13 C14 H15 109.209 1.50 +K1Q C15 C14 H14 109.237 1.50 +K1Q C15 C14 H15 109.237 1.50 +K1Q H14 C14 H15 107.867 1.52 +K1Q C14 C15 C16 123.466 1.50 +K1Q C14 C15 H16 117.799 2.05 +K1Q C16 C15 H16 118.735 2.75 +K1Q C15 C16 C17 123.466 1.50 +K1Q C15 C16 H17 118.735 2.75 +K1Q C17 C16 H17 117.799 2.05 +K1Q C18 C17 C16 113.141 1.50 +K1Q C18 C17 H18 108.996 1.50 +K1Q C18 C17 H19 108.996 1.50 +K1Q C16 C17 H18 109.237 1.50 +K1Q C16 C17 H19 109.237 1.50 +K1Q H18 C17 H19 107.867 1.52 +K1Q C13 C18 C8 109.988 3.00 +K1Q C13 C18 C17 108.483 3.00 +K1Q C13 C18 H20 107.842 2.66 +K1Q C8 C18 C17 110.958 3.00 +K1Q C8 C18 H20 107.560 3.00 +K1Q C17 C18 H20 108.119 1.50 +K1Q C20 C19 C3 180.000 3.00 +K1Q C21 C20 C19 180.000 3.00 +K1Q N3 C21 C20 116.494 3.00 +K1Q N3 C21 O3 123.954 1.50 +K1Q C20 C21 O3 119.553 1.50 +K1Q C23 C22 N3 112.651 1.71 +K1Q C23 C22 H21 109.173 1.50 +K1Q C23 C22 H22 109.173 1.50 +K1Q N3 C22 H21 108.862 1.50 +K1Q N3 C22 H22 108.862 1.50 +K1Q H21 C22 H22 108.141 1.50 +K1Q C24 C23 C22 113.093 3.00 +K1Q C24 C23 H23 108.878 1.50 +K1Q C24 C23 H24 108.878 1.50 +K1Q C22 C23 H23 108.963 1.50 +K1Q C22 C23 H24 108.963 1.50 +K1Q H23 C23 H24 107.848 1.76 +K1Q C23 C24 C25 121.818 1.93 +K1Q C23 C24 C29 120.755 2.28 +K1Q C25 C24 C29 117.417 1.79 +K1Q F1 C25 C24 118.110 1.50 +K1Q F1 C25 C26 118.577 1.50 +K1Q C24 C25 C26 123.313 1.50 +K1Q C25 C26 C27 118.053 1.50 +K1Q C25 C26 H25 120.824 1.50 +K1Q C27 C26 H25 121.124 1.50 +K1Q C26 C27 C28 119.957 1.50 +K1Q C26 C27 H26 119.852 1.50 +K1Q C28 C27 H26 120.191 1.50 +K1Q C29 C28 C27 119.884 1.50 +K1Q C29 C28 H27 120.003 1.50 +K1Q C27 C28 H27 120.113 1.50 +K1Q C24 C29 C28 121.376 1.50 +K1Q C24 C29 H28 119.085 1.50 +K1Q C28 C29 H28 119.538 1.50 +K1Q C4 C3 C19 120.281 1.67 +K1Q C4 C3 C2 119.816 1.50 +K1Q C19 C3 C2 119.904 2.50 +K1Q C6 C7 C2 120.178 1.50 +K1Q C6 C7 H29 119.915 1.50 +K1Q C2 C7 H29 119.907 1.50 +K1Q C10 C9 N2 109.869 1.50 +K1Q C10 C9 C11 112.468 1.50 +K1Q C10 C9 H30 108.289 1.50 +K1Q N2 C9 C11 109.869 1.50 +K1Q N2 C9 H30 107.625 1.76 +K1Q C11 C9 H30 108.289 1.50 +K1Q C9 N2 C12 119.916 3.00 +K1Q C9 N2 N1 115.739 1.58 +K1Q C12 N2 N1 124.345 3.00 +K1Q C2 O1 C1 117.934 2.75 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -304,42 +377,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -K1Q const_23 C8 C5 C6 C7 180.000 10.0 2 -K1Q const_45 C5 C6 C7 C2 0.000 10.0 2 -K1Q sp2_sp3_5 O2 C12 C13 C14 -60.000 10.0 6 -K1Q sp2_sp2_8 O2 C12 N2 C9 0.000 5.0 2 -K1Q sp3_sp3_13 C12 C13 C14 C15 -60.000 10.0 3 -K1Q sp3_sp3_1 C12 C13 C18 C8 60.000 10.0 3 -K1Q sp2_sp3_7 C16 C15 C14 C13 0.000 10.0 6 -K1Q sp2_sp2_9 C14 C15 C16 C17 0.000 5.0 2 -K1Q sp2_sp3_13 C15 C16 C17 C18 0.000 10.0 6 -K1Q sp3_sp3_19 C16 C17 C18 C13 60.000 10.0 3 -K1Q other_tor_3 C3 C19 C20 C21 180.000 10.0 1 -K1Q other_tor_4 C20 C19 C3 C4 90.000 10.0 1 -K1Q other_tor_1 C19 C20 C21 N3 90.000 10.0 1 -K1Q sp2_sp2_14 C4 C5 C8 N1 0.000 5.0 2 -K1Q const_26 C3 C4 C5 C8 180.000 10.0 2 -K1Q sp3_sp3_46 N3 C22 C23 C24 180.000 10.0 3 -K1Q sp2_sp3_26 C25 C24 C23 C22 -90.000 10.0 6 -K1Q const_sp2_sp2_4 C23 C24 C25 F1 0.000 5.0 2 -K1Q const_43 C23 C24 C29 C28 180.000 10.0 2 -K1Q const_sp2_sp2_7 F1 C25 C26 C27 180.000 5.0 2 -K1Q const_sp2_sp2_9 C25 C26 C27 C28 0.000 5.0 2 -K1Q const_13 C26 C27 C28 C29 0.000 10.0 2 -K1Q const_17 C27 C28 C29 C24 0.000 10.0 2 -K1Q sp2_sp3_37 N1 C8 C18 C13 0.000 10.0 6 -K1Q sp2_sp2_1 C18 C8 N1 N2 0.000 5.0 2 -K1Q sp2_sp3_20 C12 N2 C9 C10 -90.000 10.0 6 -K1Q const_31 C19 C3 C4 C5 180.000 10.0 2 -K1Q sp2_sp2_17 C20 C21 N3 C22 180.000 5.0 2 -K1Q sp2_sp3_32 C21 N3 C22 C23 120.000 10.0 6 -K1Q const_36 O1 C2 C3 C19 0.000 10.0 2 -K1Q const_39 O1 C2 C7 C6 180.000 10.0 2 -K1Q sp2_sp2_21 C3 C2 O1 C1 180.000 5.0 2 -K1Q sp2_sp2_4 C8 N1 N2 C9 180.000 5.0 2 -K1Q sp3_sp3_56 H4 C1 O1 C2 -60.000 10.0 3 -K1Q sp3_sp3_29 H7 C10 C9 C11 -60.000 10.0 3 -K1Q sp3_sp3_37 H10 C11 C9 C10 180.000 10.0 3 +K1Q const_0 C8 C5 C6 C7 180.000 0.0 1 +K1Q const_1 C5 C6 C7 C2 0.000 0.0 1 +K1Q sp2_sp3_1 O2 C12 C13 C14 -60.000 20.0 6 +K1Q sp2_sp2_1 O2 C12 N2 C9 0.000 5.0 1 +K1Q sp3_sp3_1 C12 C13 C14 C15 -60.000 10.0 3 +K1Q sp3_sp3_2 C12 C13 C18 C8 60.000 10.0 3 +K1Q sp2_sp3_2 C16 C15 C14 C13 0.000 20.0 6 +K1Q sp2_sp2_2 C14 C15 C16 C17 0.000 5.0 1 +K1Q sp2_sp3_3 C15 C16 C17 C18 0.000 20.0 6 +K1Q sp3_sp3_3 C16 C17 C18 C13 60.000 10.0 3 +K1Q sp2_sp2_3 C4 C5 C8 N1 0.000 5.0 2 +K1Q const_2 C3 C4 C5 C8 180.000 0.0 1 +K1Q sp3_sp3_4 N3 C22 C23 C24 180.000 10.0 3 +K1Q sp2_sp3_4 C25 C24 C23 C22 -90.000 20.0 6 +K1Q const_3 C23 C24 C25 F1 0.000 0.0 1 +K1Q const_4 C23 C24 C29 C28 180.000 0.0 1 +K1Q const_5 F1 C25 C26 C27 180.000 0.0 1 +K1Q const_6 C25 C26 C27 C28 0.000 0.0 1 +K1Q const_7 C26 C27 C28 C29 0.000 0.0 1 +K1Q const_8 C27 C28 C29 C24 0.000 0.0 1 +K1Q sp2_sp3_5 N1 C8 C18 C13 0.000 20.0 6 +K1Q sp2_sp2_4 C18 C8 N1 N2 0.000 5.0 1 +K1Q sp2_sp3_6 C12 N2 C9 C10 -90.000 20.0 6 +K1Q const_9 C19 C3 C4 C5 180.000 0.0 1 +K1Q sp2_sp2_5 C20 C21 N3 C22 180.000 5.0 2 +K1Q sp2_sp3_7 C21 N3 C22 C23 120.000 20.0 6 +K1Q const_10 O1 C2 C3 C19 0.000 0.0 1 +K1Q const_11 O1 C2 C7 C6 180.000 0.0 1 +K1Q sp2_sp2_6 C3 C2 O1 C1 180.000 5.0 2 +K1Q sp2_sp2_7 C8 N1 N2 C9 180.000 5.0 1 +K1Q sp2_sp3_8 H4 C1 O1 C2 -60.000 20.0 3 +K1Q sp3_sp3_5 H7 C10 C9 C11 -60.000 10.0 3 +K1Q sp3_sp3_6 H10 C11 C9 C10 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -348,84 +419,117 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -K1Q chir_1 C13 C12 C18 C14 negative -K1Q chir_2 C18 C8 C13 C17 positive -K1Q chir_3 C9 N2 C10 C11 both +K1Q chir_1 C13 C12 C18 C14 negative +K1Q chir_2 C18 C8 C13 C17 positive +K1Q chir_3 C9 N2 C10 C11 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -K1Q plan-1 C19 0.020 -K1Q plan-1 C2 0.020 -K1Q plan-1 C3 0.020 -K1Q plan-1 C4 0.020 -K1Q plan-1 C5 0.020 -K1Q plan-1 C6 0.020 -K1Q plan-1 C7 0.020 -K1Q plan-1 C8 0.020 -K1Q plan-1 H1 0.020 -K1Q plan-1 H2 0.020 -K1Q plan-1 H29 0.020 -K1Q plan-1 O1 0.020 -K1Q plan-2 C23 0.020 -K1Q plan-2 C24 0.020 -K1Q plan-2 C25 0.020 -K1Q plan-2 C26 0.020 -K1Q plan-2 C27 0.020 -K1Q plan-2 C28 0.020 -K1Q plan-2 C29 0.020 -K1Q plan-2 F1 0.020 -K1Q plan-2 H25 0.020 -K1Q plan-2 H26 0.020 -K1Q plan-2 H27 0.020 -K1Q plan-2 H28 0.020 -K1Q plan-3 C18 0.020 -K1Q plan-3 C5 0.020 -K1Q plan-3 C8 0.020 -K1Q plan-3 N1 0.020 -K1Q plan-4 C21 0.020 -K1Q plan-4 C22 0.020 -K1Q plan-4 H3 0.020 -K1Q plan-4 N3 0.020 -K1Q plan-5 C12 0.020 -K1Q plan-5 C13 0.020 -K1Q plan-5 N2 0.020 -K1Q plan-5 O2 0.020 -K1Q plan-6 C14 0.020 -K1Q plan-6 C15 0.020 -K1Q plan-6 C16 0.020 -K1Q plan-6 H16 0.020 -K1Q plan-7 C15 0.020 -K1Q plan-7 C16 0.020 -K1Q plan-7 C17 0.020 -K1Q plan-7 H17 0.020 -K1Q plan-8 C20 0.020 -K1Q plan-8 C21 0.020 -K1Q plan-8 N3 0.020 -K1Q plan-8 O3 0.020 -K1Q plan-9 C12 0.020 -K1Q plan-9 C9 0.020 -K1Q plan-9 N1 0.020 -K1Q plan-9 N2 0.020 +K1Q plan-1 C19 0.020 +K1Q plan-1 C2 0.020 +K1Q plan-1 C3 0.020 +K1Q plan-1 C4 0.020 +K1Q plan-1 C5 0.020 +K1Q plan-1 C6 0.020 +K1Q plan-1 C7 0.020 +K1Q plan-1 C8 0.020 +K1Q plan-1 H1 0.020 +K1Q plan-1 H2 0.020 +K1Q plan-1 H29 0.020 +K1Q plan-1 O1 0.020 +K1Q plan-2 C23 0.020 +K1Q plan-2 C24 0.020 +K1Q plan-2 C25 0.020 +K1Q plan-2 C26 0.020 +K1Q plan-2 C27 0.020 +K1Q plan-2 C28 0.020 +K1Q plan-2 C29 0.020 +K1Q plan-2 F1 0.020 +K1Q plan-2 H25 0.020 +K1Q plan-2 H26 0.020 +K1Q plan-2 H27 0.020 +K1Q plan-2 H28 0.020 +K1Q plan-3 C18 0.020 +K1Q plan-3 C5 0.020 +K1Q plan-3 C8 0.020 +K1Q plan-3 N1 0.020 +K1Q plan-4 C21 0.020 +K1Q plan-4 C22 0.020 +K1Q plan-4 H3 0.020 +K1Q plan-4 N3 0.020 +K1Q plan-5 C12 0.020 +K1Q plan-5 C13 0.020 +K1Q plan-5 N2 0.020 +K1Q plan-5 O2 0.020 +K1Q plan-6 C14 0.020 +K1Q plan-6 C15 0.020 +K1Q plan-6 C16 0.020 +K1Q plan-6 H16 0.020 +K1Q plan-7 C15 0.020 +K1Q plan-7 C16 0.020 +K1Q plan-7 C17 0.020 +K1Q plan-7 H17 0.020 +K1Q plan-8 C20 0.020 +K1Q plan-8 C21 0.020 +K1Q plan-8 N3 0.020 +K1Q plan-8 O3 0.020 +K1Q plan-9 C12 0.020 +K1Q plan-9 C9 0.020 +K1Q plan-9 N1 0.020 +K1Q plan-9 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +K1Q ring-1 C6 YES +K1Q ring-1 C5 YES +K1Q ring-1 C4 YES +K1Q ring-1 C2 YES +K1Q ring-1 C3 YES +K1Q ring-1 C7 YES +K1Q ring-2 C8 NO +K1Q ring-2 N1 NO +K1Q ring-2 C12 NO +K1Q ring-2 C13 NO +K1Q ring-2 C18 NO +K1Q ring-2 N2 NO +K1Q ring-3 C13 NO +K1Q ring-3 C14 NO +K1Q ring-3 C15 NO +K1Q ring-3 C16 NO +K1Q ring-3 C17 NO +K1Q ring-3 C18 NO +K1Q ring-4 C24 YES +K1Q ring-4 C25 YES +K1Q ring-4 C26 YES +K1Q ring-4 C27 YES +K1Q ring-4 C28 YES +K1Q ring-4 C29 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -K1Q InChI InChI 1.03 InChI=1S/C29H30FN3O3/c1-19(2)33-29(35)24-10-6-5-9-23(24)28(32-33)22-12-14-26(36-3)21(18-22)13-15-27(34)31-17-16-20-8-4-7-11-25(20)30/h4-8,11-12,14,18-19,23-24H,9-10,16-17H2,1-3H3,(H,31,34)/t23-,24+/m0/s1 -K1Q InChIKey InChI 1.03 UAIXEGFVIVPDNH-BJKOFHAPSA-N -K1Q SMILES_CANONICAL CACTVS 3.385 COc1ccc(cc1C#CC(=O)NCCc2ccccc2F)C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H]34 -K1Q SMILES CACTVS 3.385 COc1ccc(cc1C#CC(=O)NCCc2ccccc2F)C3=NN(C(C)C)C(=O)[CH]4CC=CC[CH]34 -K1Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC(C)N1C(=O)[C@@H]2CC=CC[C@@H]2C(=N1)c3ccc(c(c3)C#CC(=O)NCCc4ccccc4F)OC -K1Q SMILES "OpenEye OEToolkits" 2.0.7 CC(C)N1C(=O)C2CC=CCC2C(=N1)c3ccc(c(c3)C#CC(=O)NCCc4ccccc4F)OC +K1Q InChI InChI 1.03 "InChI=1S/C29H30FN3O3/c1-19(2)33-29(35)24-10-6-5-9-23(24)28(32-33)22-12-14-26(36-3)21(18-22)13-15-27(34)31-17-16-20-8-4-7-11-25(20)30/h4-8,11-12,14,18-19,23-24H,9-10,16-17H2,1-3H3,(H,31,34)/t23-,24+/m0/s1" +K1Q InChIKey InChI 1.03 UAIXEGFVIVPDNH-BJKOFHAPSA-N +K1Q SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1C#CC(=O)NCCc2ccccc2F)C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H]34" +K1Q SMILES CACTVS 3.385 "COc1ccc(cc1C#CC(=O)NCCc2ccccc2F)C3=NN(C(C)C)C(=O)[CH]4CC=CC[CH]34" +K1Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)N1C(=O)[C@@H]2CC=CC[C@@H]2C(=N1)c3ccc(c(c3)C#CC(=O)NCCc4ccccc4F)OC" +K1Q SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)N1C(=O)C2CC=CCC2C(=N1)c3ccc(c(c3)C#CC(=O)NCCc4ccccc4F)OC" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -K1Q acedrg 243 "dictionary generator" -K1Q acedrg_database 11 "data source" -K1Q rdkit 2017.03.2 "Chemoinformatics tool" -K1Q refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +K1Q acedrg 326 "dictionary generator" +K1Q acedrg_database 12 "data source" +K1Q rdkit 2023.03.3 "Chemoinformatics tool" +K1Q servalcat 0.4.120 'optimization tool' diff --git a/k/K1Z.cif b/k/K1Z.cif index dc91573a8..0ff410d02 100644 --- a/k/K1Z.cif +++ b/k/K1Z.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,174 +7,251 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -K1Z K1Z "[(2~{R},3~{R},4~{R},5~{R})-2-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen phosphate" NON-POLYMER 70 45 . -# +K1Z K1Z "[(2~{R},3~{R},4~{R},5~{R})-2-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen phosphate" NON-POLYMER 70 45 . + data_comp_K1Z -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -K1Z O3 O OH1 0 14.529 7.541 11.111 -K1Z C4 C CR56 0 18.798 6.286 9.340 -K1Z C5 C CH1 0 16.830 9.242 8.603 -K1Z O4 O OH1 0 17.777 5.817 14.030 -K1Z C6 C CH1 0 14.781 10.280 8.861 -K1Z N1 N NRD6 0 21.065 6.631 9.938 -K1Z C7 C CH2 0 13.432 10.119 9.533 -K1Z C8 C CH2 0 13.944 11.294 11.587 -K1Z N2 N NRD6 0 19.691 8.553 9.432 -K1Z C9 C CSP 0 15.334 11.215 12.041 -K1Z O5 O O2 0 18.733 8.035 15.290 -K1Z C10 C CSP 0 16.490 11.160 12.335 -K1Z O6 O O 0 18.777 10.412 16.119 -K1Z C11 C CR5 0 17.894 11.157 12.587 -K1Z C12 C CR56 0 19.914 11.863 12.848 -K1Z N3 N NT 0 17.414 7.919 8.846 -K1Z C13 C CR6 0 21.135 12.562 12.973 -K1Z O7 O OP -1 19.892 8.587 17.446 -K1Z C14 C CR16 0 22.127 10.511 13.413 -K1Z O8 O OP -1 17.381 8.691 17.314 -K1Z C15 C CR56 0 19.948 10.490 13.032 -K1Z N4 N NRD5 0 17.575 5.696 9.045 -K1Z N N NH2 0 20.284 4.455 9.872 -K1Z C C CR6 0 20.050 5.755 9.719 -K1Z O O O2 0 15.741 9.395 9.482 -K1Z C1 C CR16 0 20.824 7.943 9.784 -K1Z C16 C CH1 0 18.264 8.622 12.979 -K1Z C17 C CH1 0 16.441 7.229 12.562 -K1Z C18 C CH2 0 14.977 7.593 12.459 -K1Z C19 C CH1 0 16.941 6.967 13.993 -K1Z C2 C CR56 0 18.706 7.659 9.222 -K1Z C20 C CH1 0 17.685 8.254 14.338 -K1Z C21 C CH1 0 14.838 9.883 7.382 -K1Z C22 C CH1 0 16.300 9.450 7.181 -K1Z C3 C CR15 0 16.780 6.701 8.760 -K1Z N5 N NRD5 0 18.618 12.281 12.566 -K1Z N6 N NH2 0 21.250 13.879 12.823 -K1Z N7 N NRD6 0 22.248 11.840 13.263 -K1Z N8 N NRD6 0 21.035 9.751 13.320 -K1Z N9 N NT 0 18.666 10.030 12.859 -K1Z O1 O O2 0 13.562 10.069 10.972 -K1Z O10 O OH1 0 17.075 10.419 6.505 -K1Z O2 O O2 0 17.245 8.325 12.051 -K1Z O9 O OH1 0 14.463 10.981 6.558 -K1Z P P P 0 18.691 8.977 16.605 -K1Z H1 H H 0 13.679 7.438 11.106 -K1Z H2 H H 0 17.502 9.934 8.796 -K1Z H3 H H 0 17.945 5.627 14.840 -K1Z H4 H H 0 15.082 11.208 8.966 -K1Z H5 H H 0 13.012 9.291 9.219 -K1Z H6 H H 0 12.849 10.866 9.277 -K1Z H7 H H 0 13.848 12.042 10.953 -K1Z H8 H H 0 13.357 11.467 12.360 -K1Z H10 H H 0 22.927 10.051 13.614 -K1Z H12 H H 0 20.764 4.176 10.552 -K1Z H13 H H 0 19.958 3.883 9.292 -K1Z H14 H H 0 21.559 8.513 9.947 -K1Z H15 H H 0 19.049 8.042 12.797 -K1Z H16 H H 0 16.605 6.434 12.011 -K1Z H17 H H 0 14.446 6.969 12.999 -K1Z H18 H H 0 14.840 8.497 12.812 -K1Z H19 H H 0 16.174 6.849 14.611 -K1Z H20 H H 0 17.051 8.941 14.650 -K1Z H21 H H 0 14.233 9.115 7.215 -K1Z H22 H H 0 16.334 8.596 6.674 -K1Z H23 H H 0 15.876 6.588 8.518 -K1Z H24 H H 0 21.750 14.338 13.378 -K1Z H25 H H 0 20.825 14.281 12.169 -K1Z H26 H H 0 17.806 10.066 6.257 -K1Z H27 H H 0 13.644 11.157 6.695 +K1Z O3 O1 O OH1 0 14.626 7.451 11.491 +K1Z C4 C1 C CR56 0 18.310 6.155 9.405 +K1Z C5 C2 C CH1 0 16.500 9.175 8.513 +K1Z O4 O2 O OH1 0 17.903 5.980 14.450 +K1Z C6 C3 C CH1 0 14.612 10.447 8.945 +K1Z N1 N1 N N20 0 20.608 6.388 9.890 +K1Z C7 C4 C CH2 0 13.415 10.592 9.856 +K1Z C8 C5 C CH2 0 14.122 11.333 12.095 +K1Z N2 N2 N N20 0 19.349 8.350 9.285 +K1Z C9 C6 C CSP 0 15.577 11.304 12.252 +K1Z O5 O3 O O2 0 19.300 8.215 15.171 +K1Z C10 C7 C CSP 0 16.769 11.250 12.339 +K1Z O6 O4 O O 0 19.891 10.533 16.001 +K1Z C11 C8 C CR5 0 18.186 11.163 12.388 +K1Z C12 C9 C CR56 0 20.273 11.758 12.292 +K1Z N3 N3 N NH0 0 17.003 7.834 8.835 +K1Z C13 C10 C CR6 0 21.525 12.392 12.180 +K1Z O7 O5 O OP -1 21.014 8.503 16.987 +K1Z C14 C11 C CR16 0 22.465 10.326 12.639 +K1Z O8 O6 O OP -1 18.585 8.956 17.483 +K1Z C15 C12 C CR56 0 20.261 10.407 12.581 +K1Z N4 N4 N N20 0 17.047 5.616 9.207 +K1Z N N5 N NH2 0 19.687 4.267 10.024 +K1Z C C13 C CR6 0 19.534 5.568 9.777 +K1Z O O7 O O2 0 15.587 9.565 9.536 +K1Z C1 C14 C CR16 0 20.447 7.692 9.642 +K1Z C16 C15 C CH1 0 18.508 8.668 12.927 +K1Z C17 C16 C CH1 0 16.612 7.300 12.880 +K1Z C18 C17 C CH2 0 15.129 7.602 12.808 +K1Z C19 C18 C CH1 0 17.215 7.218 14.295 +K1Z C2 C19 C CR56 0 18.297 7.519 9.182 +K1Z C20 C20 C CH1 0 18.130 8.446 14.385 +K1Z C21 C21 C CH1 0 14.372 9.823 7.563 +K1Z C22 C22 C CH1 0 15.767 9.308 7.168 +K1Z C3 C23 C CR15 0 16.310 6.649 8.878 +K1Z N5 N6 N N20 0 18.982 12.209 12.172 +K1Z N6 N7 N NH2 0 21.679 13.688 11.908 +K1Z N7 N8 N N20 0 22.628 11.625 12.365 +K1Z N8 N9 N N20 0 21.341 9.629 12.767 +K1Z N9 N10 N NH0 0 18.938 10.036 12.632 +K1Z O1 O8 O O2 0 13.703 10.266 11.240 +K1Z O10 O9 O OH1 0 16.450 10.204 6.312 +K1Z O2 O10 O O2 0 17.336 8.345 12.189 +K1Z O9 O11 O OH1 0 13.864 10.787 6.645 +K1Z P P1 P P 0 19.712 9.096 16.470 +K1Z H1 H1 H H 0 13.798 7.621 11.492 +K1Z H2 H2 H H 0 17.278 9.830 8.524 +K1Z H3 H3 H H 0 18.135 5.867 15.251 +K1Z H4 H4 H H 0 15.006 11.356 8.841 +K1Z H5 H5 H H 0 12.698 9.996 9.546 +K1Z H6 H6 H H 0 13.073 11.511 9.788 +K1Z H7 H7 H H 0 13.698 11.223 12.972 +K1Z H8 H8 H H 0 13.844 12.203 11.735 +K1Z H10 H10 H H 0 23.264 9.834 12.759 +K1Z H12 H12 H H 0 20.476 3.948 10.255 +K1Z H13 H13 H H 0 18.998 3.723 9.958 +K1Z H14 H14 H H 0 21.226 8.221 9.733 +K1Z H15 H15 H H 0 19.253 8.021 12.668 +K1Z H16 H16 H H 0 16.778 6.441 12.415 +K1Z H17 H17 H H 0 14.639 7.001 13.409 +K1Z H18 H18 H H 0 14.974 8.520 13.109 +K1Z H19 H19 H H 0 16.517 7.297 14.996 +K1Z H20 H20 H H 0 17.622 9.221 14.734 +K1Z H21 H21 H H 0 13.742 9.060 7.631 +K1Z H22 H22 H H 0 15.687 8.419 6.738 +K1Z H23 H23 H H 0 15.392 6.586 8.679 +K1Z H24 H24 H H 0 22.486 14.038 11.850 +K1Z H25 H25 H H 0 20.971 14.198 11.785 +K1Z H26 H26 H H 0 17.134 9.839 5.984 +K1Z H27 H27 H H 0 13.050 10.941 6.791 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +K1Z O3 O(CC[5]HH)(H) +K1Z C4 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +K1Z C5 C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +K1Z O4 O(C[5]C[5]2H)(H) +K1Z C6 C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +K1Z N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +K1Z C7 C(C[5]C[5]O[5]H)(OC)(H)2 +K1Z C8 C(CC)(OC)(H)2 +K1Z N2 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +K1Z C9 C(CC[5a])(CHHO) +K1Z O5 O(C[5]C[5]2H)(PO3) +K1Z C10 C(C[5a]N[5a]2)(CC) +K1Z O6 O(PO3) +K1Z C11 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(CC){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +K1Z C12 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>} +K1Z N3 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +K1Z C13 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +K1Z O7 O(PO3) +K1Z C14 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +K1Z O8 O(PO3) +K1Z C15 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<2>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,2|H<1>} +K1Z N4 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +K1Z N N(C[6a]C[5a,6a]N[6a])(H)2 +K1Z C C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +K1Z O O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +K1Z C1 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +K1Z C16 C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<2>,1|C<3>,1|C<4>,1|O<2>,2|H<1>,2|N<2>} +K1Z C17 C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +K1Z C18 C(C[5]C[5]O[5]H)(OH)(H)2 +K1Z C19 C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +K1Z C2 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +K1Z C20 C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OP)(H){1|C<4>,1|H<1>,2|C<3>} +K1Z C21 C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +K1Z C22 C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +K1Z C3 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +K1Z N5 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<4>,1|N<3>,2|N<2>} +K1Z N6 N(C[6a]C[5a,6a]N[6a])(H)2 +K1Z N7 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +K1Z N8 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +K1Z N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]C){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +K1Z O1 O(CC[5]HH)(CCHH) +K1Z O10 O(C[5]C[5]2H)(H) +K1Z O2 O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +K1Z O9 O(C[5]C[5]2H)(H) +K1Z P P(OC[5])(O)3 +K1Z H1 H(OC) +K1Z H2 H(C[5]N[5a]C[5]O[5]) +K1Z H3 H(OC[5]) +K1Z H4 H(C[5]C[5]O[5]C) +K1Z H5 H(CC[5]HO) +K1Z H6 H(CC[5]HO) +K1Z H7 H(CCHO) +K1Z H8 H(CCHO) +K1Z H10 H(C[6a]N[6a]2) +K1Z H12 H(NC[6a]H) +K1Z H13 H(NC[6a]H) +K1Z H14 H(C[6a]N[6a]2) +K1Z H15 H(C[5]N[5a]C[5]O[5]) +K1Z H16 H(C[5]C[5]O[5]C) +K1Z H17 H(CC[5]HO) +K1Z H18 H(CC[5]HO) +K1Z H19 H(C[5]C[5]2O) +K1Z H20 H(C[5]C[5]2O) +K1Z H21 H(C[5]C[5]2O) +K1Z H22 H(C[5]C[5]2O) +K1Z H23 H(C[5a]N[5a]2) +K1Z H24 H(NC[6a]H) +K1Z H25 H(NC[6a]H) +K1Z H26 H(OC[5]) +K1Z H27 H(OC[5]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -K1Z N C SINGLE n 1.330 0.0100 1.330 0.0100 -K1Z C4 N4 SINGLE y 1.388 0.0100 1.388 0.0100 -K1Z N4 C3 DOUBLE y 1.310 0.0100 1.310 0.0100 -K1Z C4 C SINGLE y 1.408 0.0100 1.408 0.0100 -K1Z N1 C DOUBLE y 1.354 0.0100 1.354 0.0100 -K1Z C4 C2 DOUBLE y 1.381 0.0100 1.381 0.0100 -K1Z N3 C3 SINGLE y 1.372 0.0200 1.372 0.0200 -K1Z C22 O10 SINGLE n 1.411 0.0100 1.411 0.0100 -K1Z C21 C22 SINGLE n 1.531 0.0100 1.531 0.0100 -K1Z C5 C22 SINGLE n 1.525 0.0100 1.525 0.0100 -K1Z N1 C1 SINGLE y 1.339 0.0100 1.339 0.0100 -K1Z C21 O9 SINGLE n 1.422 0.0100 1.422 0.0100 -K1Z C6 C21 SINGLE n 1.535 0.0100 1.535 0.0100 -K1Z N3 C2 SINGLE y 1.372 0.0100 1.372 0.0100 -K1Z N2 C2 SINGLE y 1.343 0.0100 1.343 0.0100 -K1Z C5 N3 SINGLE n 1.458 0.0200 1.458 0.0200 -K1Z N2 C1 DOUBLE y 1.330 0.0100 1.330 0.0100 -K1Z C5 O SINGLE n 1.409 0.0100 1.409 0.0100 -K1Z C6 O SINGLE n 1.451 0.0100 1.451 0.0100 -K1Z C6 C7 SINGLE n 1.511 0.0128 1.511 0.0128 -K1Z C7 O1 SINGLE n 1.430 0.0192 1.430 0.0192 -K1Z C13 N6 SINGLE n 1.330 0.0100 1.330 0.0100 -K1Z O3 C18 SINGLE n 1.421 0.0131 1.421 0.0131 -K1Z C8 O1 SINGLE n 1.418 0.0110 1.418 0.0110 -K1Z C13 N7 DOUBLE y 1.354 0.0100 1.354 0.0100 -K1Z C12 C13 SINGLE y 1.409 0.0100 1.409 0.0100 -K1Z C14 N7 SINGLE y 1.339 0.0100 1.339 0.0100 -K1Z C12 N5 SINGLE y 1.391 0.0100 1.391 0.0100 -K1Z C11 N5 DOUBLE y 1.333 0.0200 1.333 0.0200 -K1Z C12 C15 DOUBLE y 1.383 0.0100 1.383 0.0100 -K1Z C8 C9 SINGLE n 1.464 0.0100 1.464 0.0100 -K1Z C9 C10 TRIPLE n 1.192 0.0100 1.192 0.0100 -K1Z C10 C11 SINGLE n 1.425 0.0114 1.425 0.0114 -K1Z C11 N9 SINGLE y 1.376 0.0200 1.376 0.0200 -K1Z C14 N8 DOUBLE y 1.330 0.0100 1.330 0.0100 -K1Z C17 C18 SINGLE n 1.511 0.0177 1.511 0.0177 -K1Z C15 N9 SINGLE y 1.372 0.0100 1.372 0.0100 -K1Z C15 N8 SINGLE y 1.341 0.0100 1.341 0.0100 -K1Z C17 O2 SINGLE n 1.451 0.0100 1.451 0.0100 -K1Z C16 O2 SINGLE n 1.412 0.0100 1.412 0.0100 -K1Z C16 N9 SINGLE n 1.451 0.0191 1.451 0.0191 -K1Z C17 C19 SINGLE n 1.535 0.0100 1.535 0.0100 -K1Z C16 C20 SINGLE n 1.524 0.0100 1.524 0.0100 -K1Z C19 C20 SINGLE n 1.523 0.0106 1.523 0.0106 -K1Z O5 C20 SINGLE n 1.425 0.0152 1.425 0.0152 -K1Z O4 C19 SINGLE n 1.422 0.0100 1.422 0.0100 -K1Z O5 P SINGLE n 1.614 0.0178 1.614 0.0178 -K1Z O6 P DOUBLE n 1.517 0.0192 1.517 0.0192 -K1Z O8 P SINGLE n 1.517 0.0192 1.517 0.0192 -K1Z O7 P SINGLE n 1.517 0.0192 1.517 0.0192 -K1Z O3 H1 SINGLE n 0.970 0.0120 0.848 0.0200 -K1Z C5 H2 SINGLE n 1.089 0.0100 0.984 0.0200 -K1Z O4 H3 SINGLE n 0.970 0.0120 0.849 0.0200 -K1Z C6 H4 SINGLE n 1.089 0.0100 0.981 0.0200 -K1Z C7 H5 SINGLE n 1.089 0.0100 0.981 0.0200 -K1Z C7 H6 SINGLE n 1.089 0.0100 0.981 0.0200 -K1Z C8 H7 SINGLE n 1.089 0.0100 0.985 0.0100 -K1Z C8 H8 SINGLE n 1.089 0.0100 0.985 0.0100 -K1Z C14 H10 SINGLE n 1.082 0.0130 0.945 0.0200 -K1Z N H12 SINGLE n 1.016 0.0100 0.877 0.0200 -K1Z N H13 SINGLE n 1.016 0.0100 0.877 0.0200 -K1Z C1 H14 SINGLE n 1.082 0.0130 0.945 0.0200 -K1Z C16 H15 SINGLE n 1.089 0.0100 0.993 0.0200 -K1Z C17 H16 SINGLE n 1.089 0.0100 0.981 0.0200 -K1Z C18 H17 SINGLE n 1.089 0.0100 0.981 0.0200 -K1Z C18 H18 SINGLE n 1.089 0.0100 0.981 0.0200 -K1Z C19 H19 SINGLE n 1.089 0.0100 0.992 0.0200 -K1Z C20 H20 SINGLE n 1.089 0.0100 0.985 0.0119 -K1Z C21 H21 SINGLE n 1.089 0.0100 0.992 0.0200 -K1Z C22 H22 SINGLE n 1.089 0.0100 0.994 0.0200 -K1Z C3 H23 SINGLE n 1.082 0.0130 0.942 0.0170 -K1Z N6 H24 SINGLE n 1.016 0.0100 0.877 0.0200 -K1Z N6 H25 SINGLE n 1.016 0.0100 0.877 0.0200 -K1Z O10 H26 SINGLE n 0.970 0.0120 0.849 0.0200 -K1Z O9 H27 SINGLE n 0.970 0.0120 0.849 0.0200 +K1Z N C SINGLE n 1.332 0.0107 1.332 0.0107 +K1Z C4 N4 SINGLE y 1.388 0.0100 1.388 0.0100 +K1Z N4 C3 DOUBLE y 1.311 0.0100 1.311 0.0100 +K1Z C4 C SINGLE y 1.407 0.0100 1.407 0.0100 +K1Z N1 C DOUBLE y 1.355 0.0106 1.355 0.0106 +K1Z C4 C2 DOUBLE y 1.382 0.0100 1.382 0.0100 +K1Z N3 C3 SINGLE y 1.371 0.0100 1.371 0.0100 +K1Z C22 O10 SINGLE n 1.412 0.0100 1.412 0.0100 +K1Z C21 C22 SINGLE n 1.532 0.0103 1.532 0.0103 +K1Z C5 C22 SINGLE n 1.528 0.0100 1.528 0.0100 +K1Z N1 C1 SINGLE y 1.338 0.0100 1.338 0.0100 +K1Z C21 O9 SINGLE n 1.422 0.0100 1.422 0.0100 +K1Z C6 C21 SINGLE n 1.532 0.0100 1.532 0.0100 +K1Z N3 C2 SINGLE y 1.374 0.0101 1.374 0.0101 +K1Z N2 C2 SINGLE y 1.344 0.0100 1.344 0.0100 +K1Z C5 N3 SINGLE n 1.462 0.0102 1.462 0.0102 +K1Z N2 C1 DOUBLE y 1.329 0.0100 1.329 0.0100 +K1Z C5 O SINGLE n 1.423 0.0100 1.423 0.0100 +K1Z C6 O SINGLE n 1.444 0.0100 1.444 0.0100 +K1Z C6 C7 SINGLE n 1.503 0.0100 1.503 0.0100 +K1Z C7 O1 SINGLE n 1.421 0.0171 1.421 0.0171 +K1Z C13 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +K1Z O3 C18 SINGLE n 1.418 0.0110 1.418 0.0110 +K1Z C8 O1 SINGLE n 1.419 0.0113 1.419 0.0113 +K1Z C13 N7 DOUBLE y 1.355 0.0106 1.355 0.0106 +K1Z C12 C13 SINGLE y 1.408 0.0100 1.408 0.0100 +K1Z C14 N7 SINGLE y 1.338 0.0100 1.338 0.0100 +K1Z C12 N5 SINGLE y 1.381 0.0200 1.381 0.0200 +K1Z C11 N5 DOUBLE y 1.331 0.0146 1.331 0.0146 +K1Z C12 C15 DOUBLE y 1.383 0.0118 1.383 0.0118 +K1Z C8 C9 SINGLE n 1.464 0.0100 1.464 0.0100 +K1Z C9 C10 TRIPLE n 1.196 0.0100 1.196 0.0100 +K1Z C10 C11 SINGLE n 1.421 0.0100 1.421 0.0100 +K1Z C11 N9 SINGLE y 1.371 0.0100 1.371 0.0100 +K1Z C14 N8 DOUBLE y 1.329 0.0100 1.329 0.0100 +K1Z C17 C18 SINGLE n 1.511 0.0100 1.511 0.0100 +K1Z C15 N9 SINGLE y 1.373 0.0100 1.373 0.0100 +K1Z C15 N8 SINGLE y 1.343 0.0114 1.343 0.0114 +K1Z C17 O2 SINGLE n 1.444 0.0100 1.444 0.0100 +K1Z C16 O2 SINGLE n 1.423 0.0100 1.423 0.0100 +K1Z C16 N9 SINGLE n 1.457 0.0116 1.457 0.0116 +K1Z C17 C19 SINGLE n 1.532 0.0100 1.532 0.0100 +K1Z C16 C20 SINGLE n 1.524 0.0127 1.524 0.0127 +K1Z C19 C20 SINGLE n 1.529 0.0100 1.529 0.0100 +K1Z O5 C20 SINGLE n 1.422 0.0192 1.422 0.0192 +K1Z O4 C19 SINGLE n 1.422 0.0100 1.422 0.0100 +K1Z O5 P SINGLE n 1.620 0.0143 1.620 0.0143 +K1Z O6 P DOUBLE n 1.521 0.0200 1.521 0.0200 +K1Z O8 P SINGLE n 1.521 0.0200 1.521 0.0200 +K1Z O7 P SINGLE n 1.521 0.0200 1.521 0.0200 +K1Z O3 H1 SINGLE n 0.972 0.0180 0.846 0.0200 +K1Z C5 H2 SINGLE n 1.092 0.0100 1.016 0.0200 +K1Z O4 H3 SINGLE n 0.972 0.0180 0.839 0.0200 +K1Z C6 H4 SINGLE n 1.092 0.0100 0.990 0.0200 +K1Z C7 H5 SINGLE n 1.092 0.0100 0.981 0.0200 +K1Z C7 H6 SINGLE n 1.092 0.0100 0.981 0.0200 +K1Z C8 H7 SINGLE n 1.092 0.0100 0.980 0.0185 +K1Z C8 H8 SINGLE n 1.092 0.0100 0.980 0.0185 +K1Z C14 H10 SINGLE n 1.085 0.0150 0.946 0.0200 +K1Z N H12 SINGLE n 1.013 0.0120 0.880 0.0200 +K1Z N H13 SINGLE n 1.013 0.0120 0.880 0.0200 +K1Z C1 H14 SINGLE n 1.085 0.0150 0.946 0.0200 +K1Z C16 H15 SINGLE n 1.092 0.0100 1.016 0.0200 +K1Z C17 H16 SINGLE n 1.092 0.0100 0.990 0.0200 +K1Z C18 H17 SINGLE n 1.092 0.0100 0.979 0.0200 +K1Z C18 H18 SINGLE n 1.092 0.0100 0.979 0.0200 +K1Z C19 H19 SINGLE n 1.092 0.0100 0.991 0.0200 +K1Z C20 H20 SINGLE n 1.092 0.0100 0.990 0.0134 +K1Z C21 H21 SINGLE n 1.092 0.0100 0.991 0.0200 +K1Z C22 H22 SINGLE n 1.092 0.0100 0.991 0.0200 +K1Z C3 H23 SINGLE n 1.085 0.0150 0.942 0.0168 +K1Z N6 H24 SINGLE n 1.013 0.0120 0.880 0.0200 +K1Z N6 H25 SINGLE n 1.013 0.0120 0.880 0.0200 +K1Z O10 H26 SINGLE n 0.972 0.0180 0.839 0.0200 +K1Z O9 H27 SINGLE n 0.972 0.0180 0.839 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -183,136 +259,137 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -K1Z C18 O3 H1 109.007 3.00 -K1Z N4 C4 C 132.145 1.50 -K1Z N4 C4 C2 110.588 1.50 -K1Z C C4 C2 117.267 1.50 -K1Z C22 C5 N3 113.752 2.20 -K1Z C22 C5 O 106.047 1.50 -K1Z C22 C5 H2 109.015 1.50 -K1Z N3 C5 O 108.167 1.51 -K1Z N3 C5 H2 109.246 1.50 -K1Z O C5 H2 109.807 1.50 -K1Z C19 O4 H3 108.744 3.00 -K1Z C21 C6 O 105.388 1.50 -K1Z C21 C6 C7 114.866 1.63 -K1Z C21 C6 H4 109.363 1.86 -K1Z O C6 C7 108.773 1.50 -K1Z O C6 H4 108.947 1.50 -K1Z C7 C6 H4 108.581 1.56 -K1Z C N1 C1 118.521 1.50 -K1Z C6 C7 O1 108.695 2.96 -K1Z C6 C7 H5 109.808 1.50 -K1Z C6 C7 H6 109.808 1.50 -K1Z O1 C7 H5 109.925 1.50 -K1Z O1 C7 H6 109.925 1.50 -K1Z H5 C7 H6 108.460 1.50 -K1Z O1 C8 C9 109.984 1.89 -K1Z O1 C8 H7 109.361 1.50 -K1Z O1 C8 H8 109.361 1.50 -K1Z C9 C8 H7 109.370 1.50 -K1Z C9 C8 H8 109.370 1.50 -K1Z H7 C8 H8 108.277 1.50 -K1Z C2 N2 C1 110.982 1.50 -K1Z C8 C9 C10 180.000 3.00 -K1Z C20 O5 P 109.471 3.00 -K1Z C9 C10 C11 177.524 1.50 -K1Z N5 C11 C10 122.787 1.64 -K1Z N5 C11 N9 113.164 1.94 -K1Z C10 C11 N9 124.049 1.50 -K1Z C13 C12 N5 132.208 1.50 -K1Z C13 C12 C15 117.267 1.50 -K1Z N5 C12 C15 110.525 1.50 -K1Z C3 N3 C2 107.594 1.50 -K1Z C3 N3 C5 126.078 2.46 -K1Z C2 N3 C5 125.158 1.54 -K1Z N6 C13 N7 118.799 1.50 -K1Z N6 C13 C12 123.792 1.50 -K1Z N7 C13 C12 117.409 1.50 -K1Z N7 C14 N8 129.332 1.50 -K1Z N7 C14 H10 115.313 1.50 -K1Z N8 C14 H10 115.355 1.50 -K1Z C12 C15 N9 107.666 1.69 -K1Z C12 C15 N8 126.489 1.50 -K1Z N9 C15 N8 125.845 1.50 -K1Z C4 N4 C3 103.927 1.50 -K1Z C N H12 119.723 1.50 -K1Z C N H13 119.723 1.50 -K1Z H12 N H13 120.554 1.88 -K1Z N C C4 123.792 1.50 -K1Z N C N1 118.799 1.50 -K1Z C4 C N1 117.409 1.50 -K1Z C5 O C6 109.903 1.50 -K1Z N1 C1 N2 129.332 1.50 -K1Z N1 C1 H14 115.313 1.50 -K1Z N2 C1 H14 115.355 1.50 -K1Z O2 C16 N9 108.167 1.51 -K1Z O2 C16 C20 106.416 1.50 -K1Z O2 C16 H15 109.807 1.50 -K1Z N9 C16 C20 113.752 2.20 -K1Z N9 C16 H15 109.246 1.50 -K1Z C20 C16 H15 109.319 1.50 -K1Z C18 C17 O2 109.170 1.50 -K1Z C18 C17 C19 114.598 1.97 -K1Z C18 C17 H16 109.037 1.87 -K1Z O2 C17 C19 105.388 1.50 -K1Z O2 C17 H16 108.947 1.50 -K1Z C19 C17 H16 109.363 1.86 -K1Z O3 C18 C17 111.279 1.98 -K1Z O3 C18 H17 109.280 1.50 -K1Z O3 C18 H18 109.280 1.50 -K1Z C17 C18 H17 109.326 2.00 -K1Z C17 C18 H18 109.326 2.00 -K1Z H17 C18 H18 108.248 2.26 -K1Z C17 C19 C20 102.352 1.50 -K1Z C17 C19 O4 111.281 2.46 -K1Z C17 C19 H19 110.452 2.54 -K1Z C20 C19 O4 112.463 2.73 -K1Z C20 C19 H19 110.255 2.04 -K1Z O4 C19 H19 110.380 1.67 -K1Z C4 C2 N3 107.666 1.69 -K1Z C4 C2 N2 126.489 1.50 -K1Z N3 C2 N2 125.845 1.50 -K1Z C16 C20 C19 101.388 1.50 -K1Z C16 C20 O5 110.738 2.44 -K1Z C16 C20 H20 111.050 1.62 -K1Z C19 C20 O5 110.766 3.00 -K1Z C19 C20 H20 110.255 2.04 -K1Z O5 C20 H20 110.343 1.64 -K1Z C22 C21 O9 111.581 2.83 -K1Z C22 C21 C6 102.602 1.50 -K1Z C22 C21 H21 110.504 1.75 -K1Z O9 C21 C6 111.281 2.46 -K1Z O9 C21 H21 110.380 1.67 -K1Z C6 C21 H21 110.452 2.54 -K1Z O10 C22 C21 112.782 2.45 -K1Z O10 C22 C5 111.715 2.69 -K1Z O10 C22 H22 110.448 1.97 -K1Z C21 C22 C5 101.239 1.50 -K1Z C21 C22 H22 110.596 1.51 -K1Z C5 C22 H22 110.636 1.70 -K1Z N4 C3 N3 112.130 1.94 -K1Z N4 C3 H23 123.170 1.50 -K1Z N3 C3 H23 124.701 2.19 -K1Z C12 N5 C11 104.291 1.50 -K1Z C13 N6 H24 119.723 1.50 -K1Z C13 N6 H25 119.723 1.50 -K1Z H24 N6 H25 120.554 1.88 -K1Z C13 N7 C14 118.521 1.50 -K1Z C14 N8 C15 110.982 1.50 -K1Z C11 N9 C15 107.594 1.50 -K1Z C11 N9 C16 126.078 2.46 -K1Z C15 N9 C16 125.158 1.54 -K1Z C7 O1 C8 112.659 1.50 -K1Z C22 O10 H26 109.103 2.13 -K1Z C17 O2 C16 109.903 1.50 -K1Z C21 O9 H27 108.744 3.00 -K1Z O5 P O6 106.518 3.00 -K1Z O5 P O8 106.518 3.00 -K1Z O5 P O7 106.518 3.00 -K1Z O6 P O8 112.139 1.52 -K1Z O6 P O7 112.139 1.52 -K1Z O8 P O7 112.139 1.52 +K1Z C18 O3 H1 109.004 3.00 +K1Z N4 C4 C 131.998 1.50 +K1Z N4 C4 C2 110.646 1.50 +K1Z C C4 C2 117.356 1.50 +K1Z C22 C5 N3 113.380 2.77 +K1Z C22 C5 O 106.114 1.65 +K1Z C22 C5 H2 109.222 1.50 +K1Z N3 C5 O 108.577 1.50 +K1Z N3 C5 H2 109.411 1.50 +K1Z O C5 H2 109.833 2.53 +K1Z C19 O4 H3 109.389 3.00 +K1Z C21 C6 O 105.318 1.50 +K1Z C21 C6 C7 115.774 1.50 +K1Z C21 C6 H4 109.322 2.54 +K1Z O C6 C7 108.805 1.68 +K1Z O C6 H4 109.120 1.50 +K1Z C7 C6 H4 108.550 2.60 +K1Z C N1 C1 118.603 1.50 +K1Z C6 C7 O1 108.618 3.00 +K1Z C6 C7 H5 109.827 1.50 +K1Z C6 C7 H6 109.827 1.50 +K1Z O1 C7 H5 109.762 1.50 +K1Z O1 C7 H6 109.762 1.50 +K1Z H5 C7 H6 108.474 1.50 +K1Z O1 C8 C9 111.828 3.00 +K1Z O1 C8 H7 109.418 1.50 +K1Z O1 C8 H8 109.418 1.50 +K1Z C9 C8 H7 109.833 1.50 +K1Z C9 C8 H8 109.833 1.50 +K1Z H7 C8 H8 108.267 1.56 +K1Z C2 N2 C1 111.101 1.50 +K1Z C8 C9 C10 180.000 3.00 +K1Z C20 O5 P 121.582 3.00 +K1Z C9 C10 C11 180.000 3.00 +K1Z N5 C11 C10 126.375 3.00 +K1Z N5 C11 N9 108.871 3.00 +K1Z C10 C11 N9 124.754 3.00 +K1Z C13 C12 N5 132.763 1.50 +K1Z C13 C12 C15 117.356 1.50 +K1Z N5 C12 C15 109.881 1.50 +K1Z C3 N3 C2 105.958 1.50 +K1Z C3 N3 C5 127.072 3.00 +K1Z C2 N3 C5 126.969 2.94 +K1Z N6 C13 N7 118.852 1.50 +K1Z N6 C13 C12 123.773 1.50 +K1Z N7 C13 C12 117.375 1.50 +K1Z N7 C14 N8 129.210 1.50 +K1Z N7 C14 H10 115.363 1.50 +K1Z N8 C14 H10 115.427 1.50 +K1Z C12 C15 N9 106.299 1.50 +K1Z C12 C15 N8 126.355 1.50 +K1Z N9 C15 N8 127.346 2.27 +K1Z C4 N4 C3 103.906 1.50 +K1Z C N H12 119.818 3.00 +K1Z C N H13 119.818 3.00 +K1Z H12 N H13 120.363 3.00 +K1Z N C C4 123.773 1.50 +K1Z N C N1 118.852 1.50 +K1Z C4 C N1 117.375 1.50 +K1Z C5 O C6 109.502 2.85 +K1Z N1 C1 N2 129.210 1.50 +K1Z N1 C1 H14 115.363 1.50 +K1Z N2 C1 H14 115.427 1.50 +K1Z O2 C16 N9 108.593 1.50 +K1Z O2 C16 C20 106.351 1.50 +K1Z O2 C16 H15 109.833 2.53 +K1Z N9 C16 C20 113.836 2.21 +K1Z N9 C16 H15 109.130 1.50 +K1Z C20 C16 H15 109.313 1.50 +K1Z C18 C17 O2 109.116 1.52 +K1Z C18 C17 C19 114.808 2.08 +K1Z C18 C17 H16 108.980 1.50 +K1Z O2 C17 C19 105.318 1.50 +K1Z O2 C17 H16 109.120 1.50 +K1Z C19 C17 H16 109.322 2.54 +K1Z O3 C18 C17 111.425 3.00 +K1Z O3 C18 H17 109.289 1.50 +K1Z O3 C18 H18 109.289 1.50 +K1Z C17 C18 H17 109.295 2.17 +K1Z C17 C18 H18 109.295 2.17 +K1Z H17 C18 H18 108.243 3.00 +K1Z C17 C19 C20 102.511 1.50 +K1Z C17 C19 O4 110.713 3.00 +K1Z C17 C19 H19 110.577 3.00 +K1Z C20 C19 O4 112.059 3.00 +K1Z C20 C19 H19 110.368 2.92 +K1Z O4 C19 H19 110.541 2.08 +K1Z C4 C2 N3 105.797 1.50 +K1Z C4 C2 N2 126.355 1.50 +K1Z N3 C2 N2 127.848 1.50 +K1Z C16 C20 C19 101.348 1.50 +K1Z C16 C20 O5 110.752 3.00 +K1Z C16 C20 H20 110.856 2.21 +K1Z C19 C20 O5 111.755 2.80 +K1Z C19 C20 H20 110.368 2.92 +K1Z O5 C20 H20 110.605 1.50 +K1Z C22 C21 O9 111.671 3.00 +K1Z C22 C21 C6 102.593 1.50 +K1Z C22 C21 H21 110.454 1.85 +K1Z O9 C21 C6 110.713 3.00 +K1Z O9 C21 H21 110.541 2.08 +K1Z C6 C21 H21 110.577 3.00 +K1Z O10 C22 C21 112.677 3.00 +K1Z O10 C22 C5 110.814 3.00 +K1Z O10 C22 H22 110.904 1.50 +K1Z C21 C22 C5 101.406 1.50 +K1Z C21 C22 H22 110.788 1.91 +K1Z C5 C22 H22 110.342 1.91 +K1Z N4 C3 N3 113.692 1.50 +K1Z N4 C3 H23 123.359 1.50 +K1Z N3 C3 H23 122.949 1.50 +K1Z C12 N5 C11 106.990 3.00 +K1Z C13 N6 H24 119.818 3.00 +K1Z C13 N6 H25 119.818 3.00 +K1Z H24 N6 H25 120.363 3.00 +K1Z C13 N7 C14 118.603 1.50 +K1Z C14 N8 C15 111.101 1.50 +K1Z C11 N9 C15 107.959 2.57 +K1Z C11 N9 C16 126.303 3.00 +K1Z C15 N9 C16 125.738 3.00 +K1Z C7 O1 C8 112.148 1.50 +K1Z C22 O10 H26 109.217 3.00 +K1Z C17 O2 C16 109.502 2.85 +K1Z C21 O9 H27 109.389 3.00 +K1Z O5 P O6 106.327 3.00 +K1Z O5 P O8 106.327 3.00 +K1Z O5 P O7 106.327 3.00 +K1Z O6 P O8 112.049 3.00 +K1Z O6 P O7 112.049 3.00 +K1Z O8 P O7 112.049 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -323,53 +400,51 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -K1Z sp3_sp3_76 C17 C18 O3 H1 180.000 10.0 3 -K1Z sp3_sp3_103 C16 C20 O5 P 180.000 10.0 3 -K1Z sp3_sp3_111 C20 O5 P O6 60.000 10.0 3 -K1Z other_tor_2 C9 C10 C11 N5 90.000 10.0 1 -K1Z const_sp2_sp2_2 C10 C11 N5 C12 180.000 5.0 2 -K1Z const_55 C10 C11 N9 C15 180.000 10.0 2 -K1Z const_16 N5 C12 C13 N6 0.000 10.0 2 -K1Z const_sp2_sp2_6 C13 C12 C15 N9 180.000 5.0 2 -K1Z const_sp2_sp2_4 C13 C12 N5 C11 180.000 5.0 2 -K1Z const_45 C4 C2 N3 C3 0.000 10.0 2 -K1Z const_41 N4 C3 N3 C2 0.000 10.0 2 -K1Z sp2_sp2_7 N7 C13 N6 H24 0.000 5.0 2 -K1Z const_18 N6 C13 N7 C14 180.000 10.0 2 -K1Z const_19 N8 C14 N7 C13 0.000 10.0 2 -K1Z const_21 N7 C14 N8 C15 0.000 10.0 2 -K1Z const_38 C C4 N4 C3 180.000 10.0 2 -K1Z const_28 N C C4 N4 0.000 10.0 2 -K1Z const_49 N3 C2 C4 N4 0.000 10.0 2 -K1Z const_23 C12 C15 N8 C14 0.000 10.0 2 -K1Z const_sp2_sp2_9 C12 C15 N9 C11 0.000 5.0 2 -K1Z const_39 N3 C3 N4 C4 0.000 10.0 2 -K1Z sp2_sp2_1 C4 C N H12 180.000 5.0 2 -K1Z sp3_sp3_95 O2 C16 C20 O5 -60.000 10.0 3 -K1Z sp2_sp3_7 C11 N9 C16 O2 150.000 10.0 6 -K1Z sp3_sp3_2 N9 C16 O2 C17 -60.000 10.0 3 -K1Z sp3_sp3_85 O2 C17 C18 O3 180.000 10.0 3 -K1Z sp3_sp3_11 C18 C17 C19 O4 60.000 10.0 3 -K1Z sp3_sp3_5 C18 C17 O2 C16 180.000 10.0 3 -K1Z sp3_sp3_20 O4 C19 C20 O5 -60.000 10.0 3 -K1Z sp2_sp3_1 C3 N3 C5 C22 150.000 10.0 6 -K1Z sp3_sp3_61 C22 C5 O C6 180.000 10.0 3 -K1Z sp3_sp3_29 O10 C22 C5 N3 60.000 10.0 3 -K1Z sp3_sp3_38 O9 C21 C22 O10 -60.000 10.0 3 -K1Z sp3_sp3_58 C22 C21 O9 H27 180.000 10.0 3 -K1Z sp3_sp3_55 C21 C22 O10 H26 180.000 10.0 3 -K1Z sp3_sp3_106 C17 C19 O4 H3 180.000 10.0 3 -K1Z sp3_sp3_53 C7 C6 O C5 180.000 10.0 3 -K1Z sp3_sp3_47 O9 C21 C6 C7 60.000 10.0 3 -K1Z sp3_sp3_64 C21 C6 C7 O1 180.000 10.0 3 -K1Z const_30 N C N1 C1 180.000 10.0 2 -K1Z const_31 N2 C1 N1 C 0.000 10.0 2 -K1Z sp3_sp3_73 C6 C7 O1 C8 180.000 10.0 3 -K1Z sp3_sp3_79 C9 C8 O1 C7 180.000 10.0 3 -K1Z sp3_sp3_82 C10 C9 C8 O1 180.000 10.0 3 -K1Z const_33 N1 C1 N2 C2 0.000 10.0 2 -K1Z const_35 C4 C2 N2 C1 0.000 10.0 2 -K1Z other_tor_1 C11 C10 C9 C8 180.000 10.0 1 +K1Z sp3_sp3_1 C17 C18 O3 H1 180.000 10.0 3 +K1Z sp3_sp3_2 C16 C20 O5 P 180.000 10.0 3 +K1Z sp3_sp3_3 C20 O5 P O6 60.000 10.0 3 +K1Z const_0 C10 C11 N5 C12 180.000 0.0 1 +K1Z const_1 C10 C11 N9 C15 180.000 0.0 1 +K1Z const_2 N5 C12 C13 N6 0.000 0.0 1 +K1Z const_3 C13 C12 C15 N9 180.000 0.0 1 +K1Z const_4 C13 C12 N5 C11 180.000 0.0 1 +K1Z const_5 C4 C2 N3 C3 0.000 0.0 1 +K1Z const_6 N4 C3 N3 C2 0.000 0.0 1 +K1Z sp2_sp2_1 N7 C13 N6 H24 0.000 5.0 2 +K1Z const_7 N6 C13 N7 C14 180.000 0.0 1 +K1Z const_8 N8 C14 N7 C13 0.000 0.0 1 +K1Z const_9 N7 C14 N8 C15 0.000 0.0 1 +K1Z const_10 C C4 N4 C3 180.000 0.0 1 +K1Z const_11 N C C4 N4 0.000 0.0 1 +K1Z const_12 N3 C2 C4 N4 0.000 0.0 1 +K1Z const_13 C12 C15 N8 C14 0.000 0.0 1 +K1Z const_14 C12 C15 N9 C11 0.000 0.0 1 +K1Z const_15 N3 C3 N4 C4 0.000 0.0 1 +K1Z sp2_sp2_2 C4 C N H12 180.000 5.0 2 +K1Z sp3_sp3_4 O2 C16 C20 O5 -60.000 10.0 3 +K1Z sp2_sp3_1 C11 N9 C16 O2 150.000 20.0 6 +K1Z sp3_sp3_5 N9 C16 O2 C17 -60.000 10.0 3 +K1Z sp3_sp3_6 O2 C17 C18 O3 180.000 10.0 3 +K1Z sp3_sp3_7 C18 C17 C19 O4 60.000 10.0 3 +K1Z sp3_sp3_8 C18 C17 O2 C16 180.000 10.0 3 +K1Z sp3_sp3_9 O4 C19 C20 O5 -60.000 10.0 3 +K1Z sp2_sp3_2 C3 N3 C5 C22 150.000 20.0 6 +K1Z sp3_sp3_10 C22 C5 O C6 180.000 10.0 3 +K1Z sp3_sp3_11 O10 C22 C5 N3 60.000 10.0 3 +K1Z sp3_sp3_12 O9 C21 C22 O10 -60.000 10.0 3 +K1Z sp3_sp3_13 C22 C21 O9 H27 180.000 10.0 3 +K1Z sp3_sp3_14 C21 C22 O10 H26 180.000 10.0 3 +K1Z sp3_sp3_15 C17 C19 O4 H3 180.000 10.0 3 +K1Z sp3_sp3_16 C7 C6 O C5 180.000 10.0 3 +K1Z sp3_sp3_17 O9 C21 C6 C7 60.000 10.0 3 +K1Z sp3_sp3_18 C21 C6 C7 O1 180.000 10.0 3 +K1Z const_16 N C N1 C1 180.000 0.0 1 +K1Z const_17 N2 C1 N1 C 0.000 0.0 1 +K1Z sp3_sp3_19 C6 C7 O1 C8 180.000 10.0 3 +K1Z sp3_sp3_20 C9 C8 O1 C7 180.000 10.0 3 +K1Z const_18 N1 C1 N2 C2 0.000 0.0 1 +K1Z const_19 C4 C2 N2 C1 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -378,72 +453,125 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -K1Z chir_1 C5 O N3 C22 negative -K1Z chir_2 C6 O C21 C7 negative -K1Z chir_3 C16 O2 N9 C20 negative -K1Z chir_4 C17 O2 C19 C18 negative -K1Z chir_5 C19 O4 C20 C17 negative -K1Z chir_6 C20 O5 C16 C19 negative -K1Z chir_7 C21 O9 C6 C22 positive -K1Z chir_8 C22 O10 C5 C21 negative -K1Z chir_9 P O5 O8 O7 both +K1Z chir_1 C5 O N3 C22 negative +K1Z chir_2 C6 O C21 C7 negative +K1Z chir_3 C16 O2 N9 C20 negative +K1Z chir_4 C17 O2 C19 C18 negative +K1Z chir_5 C19 O4 C20 C17 negative +K1Z chir_6 C20 O5 C16 C19 negative +K1Z chir_7 C21 O9 C6 C22 positive +K1Z chir_8 C22 O10 C5 C21 negative +K1Z chir_9 P O5 O8 O7 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -K1Z plan-1 C10 0.020 -K1Z plan-1 C11 0.020 -K1Z plan-1 C12 0.020 -K1Z plan-1 C13 0.020 -K1Z plan-1 C14 0.020 -K1Z plan-1 C15 0.020 -K1Z plan-1 C16 0.020 -K1Z plan-1 H10 0.020 -K1Z plan-1 N5 0.020 -K1Z plan-1 N6 0.020 -K1Z plan-1 N7 0.020 -K1Z plan-1 N8 0.020 -K1Z plan-1 N9 0.020 -K1Z plan-2 C 0.020 -K1Z plan-2 C1 0.020 -K1Z plan-2 C2 0.020 -K1Z plan-2 C3 0.020 -K1Z plan-2 C4 0.020 -K1Z plan-2 C5 0.020 -K1Z plan-2 H14 0.020 -K1Z plan-2 H23 0.020 -K1Z plan-2 N 0.020 -K1Z plan-2 N1 0.020 -K1Z plan-2 N2 0.020 -K1Z plan-2 N3 0.020 -K1Z plan-2 N4 0.020 -K1Z plan-3 C 0.020 -K1Z plan-3 H12 0.020 -K1Z plan-3 H13 0.020 -K1Z plan-3 N 0.020 -K1Z plan-4 C13 0.020 -K1Z plan-4 H24 0.020 -K1Z plan-4 H25 0.020 -K1Z plan-4 N6 0.020 +K1Z plan-1 C10 0.020 +K1Z plan-1 C11 0.020 +K1Z plan-1 C12 0.020 +K1Z plan-1 C13 0.020 +K1Z plan-1 C15 0.020 +K1Z plan-1 C16 0.020 +K1Z plan-1 N5 0.020 +K1Z plan-1 N8 0.020 +K1Z plan-1 N9 0.020 +K1Z plan-2 C12 0.020 +K1Z plan-2 C13 0.020 +K1Z plan-2 C14 0.020 +K1Z plan-2 C15 0.020 +K1Z plan-2 H10 0.020 +K1Z plan-2 N5 0.020 +K1Z plan-2 N6 0.020 +K1Z plan-2 N7 0.020 +K1Z plan-2 N8 0.020 +K1Z plan-2 N9 0.020 +K1Z plan-3 C 0.020 +K1Z plan-3 C2 0.020 +K1Z plan-3 C3 0.020 +K1Z plan-3 C4 0.020 +K1Z plan-3 C5 0.020 +K1Z plan-3 H23 0.020 +K1Z plan-3 N2 0.020 +K1Z plan-3 N3 0.020 +K1Z plan-3 N4 0.020 +K1Z plan-4 C 0.020 +K1Z plan-4 C1 0.020 +K1Z plan-4 C2 0.020 +K1Z plan-4 C4 0.020 +K1Z plan-4 H14 0.020 +K1Z plan-4 N 0.020 +K1Z plan-4 N1 0.020 +K1Z plan-4 N2 0.020 +K1Z plan-4 N3 0.020 +K1Z plan-4 N4 0.020 +K1Z plan-5 C 0.020 +K1Z plan-5 H12 0.020 +K1Z plan-5 H13 0.020 +K1Z plan-5 N 0.020 +K1Z plan-6 C13 0.020 +K1Z plan-6 H24 0.020 +K1Z plan-6 H25 0.020 +K1Z plan-6 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +K1Z ring-1 C11 YES +K1Z ring-1 C12 YES +K1Z ring-1 C15 YES +K1Z ring-1 N5 YES +K1Z ring-1 N9 YES +K1Z ring-2 C12 YES +K1Z ring-2 C13 YES +K1Z ring-2 C14 YES +K1Z ring-2 C15 YES +K1Z ring-2 N7 YES +K1Z ring-2 N8 YES +K1Z ring-3 C4 YES +K1Z ring-3 N3 YES +K1Z ring-3 N4 YES +K1Z ring-3 C2 YES +K1Z ring-3 C3 YES +K1Z ring-4 C4 YES +K1Z ring-4 N1 YES +K1Z ring-4 N2 YES +K1Z ring-4 C YES +K1Z ring-4 C1 YES +K1Z ring-4 C2 YES +K1Z ring-5 C5 NO +K1Z ring-5 C6 NO +K1Z ring-5 O NO +K1Z ring-5 C21 NO +K1Z ring-5 C22 NO +K1Z ring-6 C16 NO +K1Z ring-6 C17 NO +K1Z ring-6 C19 NO +K1Z ring-6 C20 NO +K1Z ring-6 O2 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -K1Z InChI InChI 1.03 InChI=1S/C23H27N10O11P/c24-18-12-20(28-6-26-18)32(8-30-12)22-16(37)14(35)10(43-22)5-41-3-1-2-11-31-13-19(25)27-7-29-21(13)33(11)23-17(44-45(38,39)40)15(36)9(4-34)42-23/h6-10,14-17,22-23,34-37H,3-5H2,(H2,24,26,28)(H2,25,27,29)(H2,38,39,40)/t9-,10-,14-,15-,16-,17-,22-,23-/m1/s1 -K1Z InChIKey InChI 1.03 KWDXFYHXTKUVMJ-MKWZPUSRSA-N -K1Z SMILES_CANONICAL CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O[P](O)(O)=O)[C@@H](O)[C@H]3O -K1Z SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](COCC#Cc4nc5c(N)ncnc5n4[CH]6O[CH](CO)[CH](O)[CH]6O[P](O)(O)=O)[CH](O)[CH]3O -K1Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COCC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)OP(=O)(O)O)N)O)O)N -K1Z SMILES "OpenEye OEToolkits" 2.0.7 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COCC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CO)O)OP(=O)(O)O)N)O)O)N +K1Z InChI InChI 1.03 "InChI=1S/C23H27N10O11P/c24-18-12-20(28-6-26-18)32(8-30-12)22-16(37)14(35)10(43-22)5-41-3-1-2-11-31-13-19(25)27-7-29-21(13)33(11)23-17(44-45(38,39)40)15(36)9(4-34)42-23/h6-10,14-17,22-23,34-37H,3-5H2,(H2,24,26,28)(H2,25,27,29)(H2,38,39,40)/t9-,10-,14-,15-,16-,17-,22-,23-/m1/s1" +K1Z InChIKey InChI 1.03 KWDXFYHXTKUVMJ-MKWZPUSRSA-N +K1Z SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O[P](O)(O)=O)[C@@H](O)[C@H]3O" +K1Z SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](COCC#Cc4nc5c(N)ncnc5n4[CH]6O[CH](CO)[CH](O)[CH]6O[P](O)(O)=O)[CH](O)[CH]3O" +K1Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COCC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)OP(=O)(O)O)N)O)O)N" +K1Z SMILES "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COCC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CO)O)OP(=O)(O)O)N)O)O)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -K1Z acedrg 243 "dictionary generator" -K1Z acedrg_database 11 "data source" -K1Z rdkit 2017.03.2 "Chemoinformatics tool" -K1Z refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +K1Z acedrg 326 "dictionary generator" +K1Z acedrg_database 12 "data source" +K1Z rdkit 2023.03.3 "Chemoinformatics tool" +K1Z servalcat 0.4.120 'optimization tool' diff --git a/k/K28.cif b/k/K28.cif index 00d4bcb6e..53b85f73c 100644 --- a/k/K28.cif +++ b/k/K28.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,182 +7,263 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -K28 K28 "[(2~{R},3~{R},4~{R},5~{R})-2-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen phosphate" NON-POLYMER 74 46 . -# +K28 K28 "[(2~{R},3~{R},4~{R},5~{R})-2-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen phosphate" NON-POLYMER 74 46 . + data_comp_K28 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -K28 O3 O O2 0 19.126 8.053 15.270 -K28 C4 C CR5 0 17.885 11.070 12.582 -K28 C5 C CR56 0 19.875 11.884 12.733 -K28 O4 O OP -1 17.619 7.516 17.231 -K28 C6 C CR6 0 21.061 12.651 12.783 -K28 N1 N NRD5 0 18.545 12.228 12.508 -K28 C7 C CR16 0 22.185 10.665 13.212 -K28 C8 C CR56 0 19.993 10.519 12.941 -K28 N2 N NH2 0 21.094 13.968 12.602 -K28 C9 C CH1 0 18.415 8.562 13.008 -K28 O5 O OP -1 20.080 7.906 17.585 -K28 C10 C CH1 0 16.629 7.078 12.777 -K28 O6 O O 0 18.579 9.828 16.966 -K28 C11 C CH2 0 15.148 7.385 12.832 -K28 C12 C CH1 0 17.296 6.844 14.144 -K28 N3 N NRD6 0 22.226 11.995 13.030 -K28 C13 C CH1 0 17.984 8.178 14.416 -K28 O7 O O2 0 16.025 9.188 9.607 -K28 C14 C CH2 0 13.689 9.791 9.331 -K28 O8 O OH1 0 17.635 10.386 6.899 -K28 C15 C CH1 0 15.111 9.994 8.834 -K28 N4 N NRD6 0 21.133 9.845 13.188 -K28 N N NT 0 13.552 9.850 10.799 -K28 C C CH3 0 12.228 9.393 11.229 -K28 O O O2 0 17.332 8.200 12.179 -K28 C1 C CH2 0 13.973 11.124 11.415 -K28 C16 C CH1 0 17.218 9.044 8.871 -K28 C17 C CH1 0 16.889 9.295 7.397 -K28 C18 C CH1 0 15.375 9.555 7.399 -K28 C19 C CR15 0 17.095 6.506 9.023 -K28 C2 C CSP 0 15.309 11.008 12.004 -K28 C20 C CR56 0 19.085 6.036 9.659 -K28 C21 C CR6 0 20.312 5.472 10.071 -K28 C22 C CR16 0 21.141 7.639 10.159 -K28 C23 C CR56 0 19.033 7.412 9.540 -K28 C3 C CSP 0 16.470 11.005 12.406 -K28 N10 N NRD6 0 20.035 8.280 9.778 -K28 N5 N NT 0 18.729 9.988 12.842 -K28 N6 N NT 0 17.757 7.707 9.135 -K28 N7 N NRD5 0 17.856 5.479 9.330 -K28 N8 N NH2 0 20.509 4.166 10.228 -K28 N9 N NRD6 0 21.344 6.321 10.319 -K28 O1 O OH1 0 14.854 8.414 13.769 -K28 O2 O OH1 0 18.208 5.754 14.081 -K28 O9 O OH1 0 14.983 10.577 6.489 -K28 P P P 0 18.833 8.338 16.837 -K28 H2 H H 0 23.019 10.252 13.381 -K28 H3 H H 0 21.596 14.466 13.120 -K28 H4 H H 0 20.614 14.332 11.964 -K28 H5 H H 0 19.210 8.022 12.757 -K28 H7 H H 0 16.764 6.285 12.213 -K28 H8 H H 0 14.659 6.572 13.082 -K28 H9 H H 0 14.844 7.663 11.942 -K28 H10 H H 0 16.607 6.671 14.838 -K28 H11 H H 0 17.339 8.831 14.776 -K28 H12 H H 0 13.370 8.921 9.013 -K28 H13 H H 0 13.117 10.479 8.932 -K28 H14 H H 0 18.403 10.112 6.662 -K28 H15 H H 0 15.354 10.947 8.932 -K28 H17 H H 0 12.195 9.359 12.205 -K28 H18 H H 0 12.055 8.501 10.870 -K28 H19 H H 0 11.547 10.013 10.902 -K28 H20 H H 0 13.331 11.383 12.112 -K28 H21 H H 0 13.975 11.829 10.731 -K28 H22 H H 0 17.867 9.720 9.171 -K28 H23 H H 0 17.093 8.484 6.858 -K28 H24 H H 0 14.885 8.716 7.198 -K28 H25 H H 0 16.196 6.417 8.759 -K28 H26 H H 0 21.887 8.190 10.343 -K28 H27 H H 0 20.942 3.873 10.931 -K28 H28 H H 0 20.203 3.605 9.626 -K28 H29 H H 0 14.025 8.395 13.949 -K28 H30 H H 0 18.607 5.690 14.832 -K28 H31 H H 0 14.144 10.694 6.556 +K28 O3 O1 O O2 0 -2.686 -0.369 -0.352 +K28 C4 C1 C CR5 0 -1.780 0.875 2.995 +K28 C5 C2 C CR56 0 -3.358 1.772 4.182 +K28 O4 O2 O OP -1 -4.743 -1.742 -0.902 +K28 C6 C3 C CR6 0 -4.266 2.221 5.161 +K28 N1 N1 N N20 0 -2.260 0.947 4.234 +K28 C7 C4 C CR16 0 -5.320 3.388 3.461 +K28 C8 C5 C CR56 0 -3.547 2.208 2.884 +K28 N2 N2 N NH2 0 -4.200 1.877 6.447 +K28 C9 C6 C CH1 0 -2.309 1.786 0.702 +K28 O5 O3 O OP -1 -2.553 -2.881 -0.402 +K28 C10 C7 C CH1 0 -3.116 3.206 -1.006 +K28 O6 O4 O O 0 -3.821 -1.735 1.451 +K28 C11 C8 C CH2 0 -4.370 4.057 -0.948 +K28 C12 C9 C CH1 0 -3.288 1.747 -1.469 +K28 N3 N3 N N20 0 -5.260 3.048 4.753 +K28 C13 C10 C CH1 0 -3.233 0.939 -0.166 +K28 O7 O5 O O2 0 2.206 -1.650 -2.621 +K28 C14 C11 C CH2 0 0.650 -1.280 -0.805 +K28 O8 O6 O OH1 0 2.279 -4.560 -3.617 +K28 C15 C12 C CH1 0 1.103 -2.240 -1.901 +K28 N4 N4 N N20 0 -4.524 3.028 2.460 +K28 N N5 N N30 0 1.698 -0.959 0.218 +K28 C C13 C CH3 0 2.339 0.372 0.013 +K28 O O7 O O2 0 -2.543 3.136 0.319 +K28 C1 C14 C CH2 0 1.396 -1.292 1.630 +K28 C16 C15 C CH1 0 3.307 -2.548 -2.721 +K28 C17 C16 C CH1 0 2.728 -3.939 -2.427 +K28 C18 C17 C CH1 0 1.588 -3.623 -1.445 +K28 C19 C18 C CR15 0 4.802 -2.382 -0.601 +K28 C2 C19 C CSP 0 0.287 -0.524 2.212 +K28 C20 C20 C CR56 0 6.052 -0.764 -1.180 +K28 C21 C21 C CR6 0 6.998 0.270 -1.313 +K28 C22 C22 C CR16 0 6.082 0.665 -3.403 +K28 C23 C23 C CR56 0 5.184 -0.975 -2.234 +K28 C3 C24 C CSP 0 -0.644 0.112 2.611 +K28 N10 N6 N N20 0 5.151 -0.283 -3.386 +K28 N5 N7 N NH0 0 -2.541 1.636 2.139 +K28 N6 N8 N NH0 0 4.378 -2.026 -1.860 +K28 N7 N9 N N20 0 5.802 -1.662 -0.154 +K28 N8 N10 N NH2 0 7.892 0.582 -0.374 +K28 N9 N11 N N20 0 6.982 0.982 -2.466 +K28 O1 O8 O OH1 0 -4.856 4.380 -2.241 +K28 O2 O9 O OH1 0 -2.258 1.414 -2.396 +K28 O9 O10 O OH1 0 0.545 -4.589 -1.526 +K28 P P1 P P 0 -3.492 -1.742 -0.035 +K28 H2 H2 H H 0 -6.030 3.967 3.227 +K28 H3 H3 H H 0 -4.794 2.183 7.020 +K28 H4 H4 H H 0 -3.559 1.340 6.726 +K28 H5 H5 H H 0 -1.343 1.555 0.488 +K28 H7 H7 H H 0 -2.467 3.651 -1.608 +K28 H8 H8 H H 0 -5.069 3.584 -0.449 +K28 H9 H9 H H 0 -4.170 4.884 -0.464 +K28 H10 H10 H H 0 -4.174 1.604 -1.895 +K28 H11 H11 H H 0 -4.136 0.885 0.237 +K28 H12 H12 H H 0 -0.130 -1.675 -0.357 +K28 H13 H13 H H 0 0.342 -0.449 -1.230 +K28 H14 H14 H H 0 2.930 -4.853 -4.063 +K28 H15 H15 H H 0 0.357 -2.361 -2.539 +K28 H17 H17 H H 0 2.692 0.431 -0.895 +K28 H18 H18 H H 0 3.073 0.487 0.646 +K28 H19 H19 H H 0 1.681 1.078 0.151 +K28 H20 H20 H H 0 2.203 -1.146 2.168 +K28 H21 H21 H H 0 1.182 -2.247 1.682 +K28 H22 H22 H H 0 3.630 -2.534 -3.684 +K28 H23 H23 H H 0 3.413 -4.501 -1.984 +K28 H24 H24 H H 0 1.943 -3.597 -0.518 +K28 H25 H25 H H 0 4.414 -3.083 -0.106 +K28 H26 H26 H H 0 6.112 1.190 -4.189 +K28 H27 H27 H H 0 8.463 1.239 -0.506 +K28 H28 H28 H H 0 7.911 0.129 0.381 +K28 H29 H29 H H 0 -5.554 4.852 -2.163 +K28 H30 H30 H H 0 -2.405 0.663 -2.746 +K28 H31 H31 H H 0 -0.002 -4.491 -0.894 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +K28 O3 O(C[5]C[5]2H)(PO3) +K28 C4 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(CC){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +K28 C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>} +K28 O4 O(PO3) +K28 C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +K28 N1 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<4>,1|N<3>,2|N<2>} +K28 C7 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +K28 C8 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<2>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,2|H<1>} +K28 N2 N(C[6a]C[5a,6a]N[6a])(H)2 +K28 C9 C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<2>,1|C<3>,1|C<4>,1|O<2>,2|H<1>,2|N<2>} +K28 O5 O(PO3) +K28 C10 C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +K28 O6 O(PO3) +K28 C11 C(C[5]C[5]O[5]H)(OH)(H)2 +K28 C12 C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +K28 N3 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +K28 C13 C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OP)(H){1|C<4>,1|H<1>,2|C<3>} +K28 O7 O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +K28 C14 C(C[5]C[5]O[5]H)(NCC)(H)2 +K28 O8 O(C[5]C[5]2H)(H) +K28 C15 C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H){1|N<3>,1|O<2>,2|H<1>} +K28 N4 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +K28 N N(CC[5]HH)(CCHH)(CH3) +K28 C C(NCC)(H)3 +K28 O O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +K28 C1 C(NCC)(CC)(H)2 +K28 C16 C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +K28 C17 C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +K28 C18 C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +K28 C19 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +K28 C2 C(CC[5a])(CHHN) +K28 C20 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +K28 C21 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +K28 C22 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +K28 C23 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +K28 C3 C(C[5a]N[5a]2)(CC) +K28 N10 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +K28 N5 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]C){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +K28 N6 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +K28 N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +K28 N8 N(C[6a]C[5a,6a]N[6a])(H)2 +K28 N9 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +K28 O1 O(CC[5]HH)(H) +K28 O2 O(C[5]C[5]2H)(H) +K28 O9 O(C[5]C[5]2H)(H) +K28 P P(OC[5])(O)3 +K28 H2 H(C[6a]N[6a]2) +K28 H3 H(NC[6a]H) +K28 H4 H(NC[6a]H) +K28 H5 H(C[5]N[5a]C[5]O[5]) +K28 H7 H(C[5]C[5]O[5]C) +K28 H8 H(CC[5]HO) +K28 H9 H(CC[5]HO) +K28 H10 H(C[5]C[5]2O) +K28 H11 H(C[5]C[5]2O) +K28 H12 H(CC[5]HN) +K28 H13 H(CC[5]HN) +K28 H14 H(OC[5]) +K28 H15 H(C[5]C[5]O[5]C) +K28 H17 H(CHHN) +K28 H18 H(CHHN) +K28 H19 H(CHHN) +K28 H20 H(CCHN) +K28 H21 H(CCHN) +K28 H22 H(C[5]N[5a]C[5]O[5]) +K28 H23 H(C[5]C[5]2O) +K28 H24 H(C[5]C[5]2O) +K28 H25 H(C[5a]N[5a]2) +K28 H26 H(C[6a]N[6a]2) +K28 H27 H(NC[6a]H) +K28 H28 H(NC[6a]H) +K28 H29 H(OC) +K28 H30 H(OC[5]) +K28 H31 H(OC[5]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -K28 C21 N8 SINGLE n 1.330 0.0100 1.330 0.0100 -K28 C20 N7 SINGLE y 1.388 0.0100 1.388 0.0100 -K28 C19 N7 DOUBLE y 1.310 0.0100 1.310 0.0100 -K28 C20 C21 DOUBLE y 1.408 0.0100 1.408 0.0100 -K28 C21 N9 SINGLE y 1.354 0.0100 1.354 0.0100 -K28 C20 C23 SINGLE y 1.381 0.0100 1.381 0.0100 -K28 C19 N6 SINGLE y 1.372 0.0200 1.372 0.0200 -K28 O8 C17 SINGLE n 1.411 0.0100 1.411 0.0100 -K28 C17 C18 SINGLE n 1.531 0.0100 1.531 0.0100 -K28 C16 C17 SINGLE n 1.525 0.0100 1.525 0.0100 -K28 C22 N9 DOUBLE y 1.339 0.0100 1.339 0.0100 -K28 C18 O9 SINGLE n 1.422 0.0100 1.422 0.0100 -K28 C23 N6 SINGLE y 1.372 0.0100 1.372 0.0100 -K28 C23 N10 DOUBLE y 1.343 0.0100 1.343 0.0100 -K28 C16 N6 SINGLE n 1.458 0.0200 1.458 0.0200 -K28 C15 C18 SINGLE n 1.528 0.0117 1.528 0.0117 -K28 C22 N10 SINGLE y 1.330 0.0100 1.330 0.0100 -K28 O7 C16 SINGLE n 1.409 0.0100 1.409 0.0100 -K28 O7 C15 SINGLE n 1.446 0.0100 1.446 0.0100 -K28 C14 C15 SINGLE n 1.516 0.0118 1.516 0.0118 -K28 C14 N SINGLE n 1.461 0.0180 1.461 0.0180 -K28 C6 N2 SINGLE n 1.330 0.0100 1.330 0.0100 -K28 C6 N3 DOUBLE y 1.354 0.0100 1.354 0.0100 -K28 C5 C6 SINGLE y 1.409 0.0100 1.409 0.0100 -K28 N C SINGLE n 1.461 0.0113 1.461 0.0113 -K28 N C1 SINGLE n 1.467 0.0139 1.467 0.0139 -K28 C7 N3 SINGLE y 1.339 0.0100 1.339 0.0100 -K28 C5 N1 SINGLE y 1.391 0.0100 1.391 0.0100 -K28 C4 N1 DOUBLE y 1.333 0.0200 1.333 0.0200 -K28 C5 C8 DOUBLE y 1.383 0.0100 1.383 0.0100 -K28 C7 N4 DOUBLE y 1.330 0.0100 1.330 0.0100 -K28 C11 O1 SINGLE n 1.421 0.0131 1.421 0.0131 -K28 C10 C11 SINGLE n 1.511 0.0177 1.511 0.0177 -K28 C1 C2 SINGLE n 1.464 0.0133 1.464 0.0133 -K28 C4 C3 SINGLE n 1.425 0.0114 1.425 0.0114 -K28 C4 N5 SINGLE y 1.376 0.0200 1.376 0.0200 -K28 C2 C3 TRIPLE n 1.192 0.0100 1.192 0.0100 -K28 C8 N4 SINGLE y 1.341 0.0100 1.341 0.0100 -K28 C8 N5 SINGLE y 1.372 0.0100 1.372 0.0100 -K28 C10 O SINGLE n 1.451 0.0100 1.451 0.0100 -K28 C9 O SINGLE n 1.412 0.0100 1.412 0.0100 -K28 C9 N5 SINGLE n 1.451 0.0191 1.451 0.0191 -K28 C10 C12 SINGLE n 1.535 0.0100 1.535 0.0100 -K28 C9 C13 SINGLE n 1.524 0.0100 1.524 0.0100 -K28 C12 C13 SINGLE n 1.523 0.0106 1.523 0.0106 -K28 O3 C13 SINGLE n 1.425 0.0152 1.425 0.0152 -K28 C12 O2 SINGLE n 1.422 0.0100 1.422 0.0100 -K28 O3 P SINGLE n 1.614 0.0178 1.614 0.0178 -K28 O6 P DOUBLE n 1.517 0.0192 1.517 0.0192 -K28 O4 P SINGLE n 1.517 0.0192 1.517 0.0192 -K28 O5 P SINGLE n 1.517 0.0192 1.517 0.0192 -K28 C7 H2 SINGLE n 1.082 0.0130 0.945 0.0200 -K28 N2 H3 SINGLE n 1.016 0.0100 0.877 0.0200 -K28 N2 H4 SINGLE n 1.016 0.0100 0.877 0.0200 -K28 C9 H5 SINGLE n 1.089 0.0100 0.993 0.0200 -K28 C10 H7 SINGLE n 1.089 0.0100 0.981 0.0200 -K28 C11 H8 SINGLE n 1.089 0.0100 0.981 0.0200 -K28 C11 H9 SINGLE n 1.089 0.0100 0.981 0.0200 -K28 C12 H10 SINGLE n 1.089 0.0100 0.992 0.0200 -K28 C13 H11 SINGLE n 1.089 0.0100 0.985 0.0119 -K28 C14 H12 SINGLE n 1.089 0.0100 0.980 0.0107 -K28 C14 H13 SINGLE n 1.089 0.0100 0.980 0.0107 -K28 O8 H14 SINGLE n 0.970 0.0120 0.849 0.0200 -K28 C15 H15 SINGLE n 1.089 0.0100 0.988 0.0100 -K28 C H17 SINGLE n 1.089 0.0100 0.977 0.0113 -K28 C H18 SINGLE n 1.089 0.0100 0.977 0.0113 -K28 C H19 SINGLE n 1.089 0.0100 0.977 0.0113 -K28 C1 H20 SINGLE n 1.089 0.0100 0.981 0.0131 -K28 C1 H21 SINGLE n 1.089 0.0100 0.981 0.0131 -K28 C16 H22 SINGLE n 1.089 0.0100 0.984 0.0200 -K28 C17 H23 SINGLE n 1.089 0.0100 0.994 0.0200 -K28 C18 H24 SINGLE n 1.089 0.0100 0.992 0.0200 -K28 C19 H25 SINGLE n 1.082 0.0130 0.942 0.0170 -K28 C22 H26 SINGLE n 1.082 0.0130 0.945 0.0200 -K28 N8 H27 SINGLE n 1.016 0.0100 0.877 0.0200 -K28 N8 H28 SINGLE n 1.016 0.0100 0.877 0.0200 -K28 O1 H29 SINGLE n 0.970 0.0120 0.848 0.0200 -K28 O2 H30 SINGLE n 0.970 0.0120 0.849 0.0200 -K28 O9 H31 SINGLE n 0.970 0.0120 0.849 0.0200 +K28 C21 N8 SINGLE n 1.332 0.0107 1.332 0.0107 +K28 C20 N7 SINGLE y 1.388 0.0100 1.388 0.0100 +K28 C19 N7 DOUBLE y 1.311 0.0100 1.311 0.0100 +K28 C20 C21 DOUBLE y 1.407 0.0100 1.407 0.0100 +K28 C21 N9 SINGLE y 1.355 0.0106 1.355 0.0106 +K28 C20 C23 SINGLE y 1.382 0.0100 1.382 0.0100 +K28 C19 N6 SINGLE y 1.371 0.0100 1.371 0.0100 +K28 O8 C17 SINGLE n 1.412 0.0100 1.412 0.0100 +K28 C17 C18 SINGLE n 1.532 0.0103 1.532 0.0103 +K28 C16 C17 SINGLE n 1.528 0.0100 1.528 0.0100 +K28 C22 N9 DOUBLE y 1.338 0.0100 1.338 0.0100 +K28 C18 O9 SINGLE n 1.422 0.0100 1.422 0.0100 +K28 C23 N6 SINGLE y 1.374 0.0101 1.374 0.0101 +K28 C23 N10 DOUBLE y 1.344 0.0100 1.344 0.0100 +K28 C16 N6 SINGLE n 1.462 0.0102 1.462 0.0102 +K28 C15 C18 SINGLE n 1.527 0.0118 1.527 0.0118 +K28 C22 N10 SINGLE y 1.329 0.0100 1.329 0.0100 +K28 O7 C16 SINGLE n 1.423 0.0100 1.423 0.0100 +K28 O7 C15 SINGLE n 1.444 0.0100 1.444 0.0100 +K28 C14 C15 SINGLE n 1.513 0.0142 1.513 0.0142 +K28 C14 N SINGLE n 1.468 0.0148 1.468 0.0148 +K28 C6 N2 SINGLE n 1.332 0.0107 1.332 0.0107 +K28 C6 N3 DOUBLE y 1.355 0.0106 1.355 0.0106 +K28 C5 C6 SINGLE y 1.408 0.0100 1.408 0.0100 +K28 N C SINGLE n 1.461 0.0166 1.461 0.0166 +K28 N C1 SINGLE n 1.469 0.0112 1.469 0.0112 +K28 C7 N3 SINGLE y 1.338 0.0100 1.338 0.0100 +K28 C5 N1 SINGLE y 1.381 0.0200 1.381 0.0200 +K28 C4 N1 DOUBLE y 1.331 0.0146 1.331 0.0146 +K28 C5 C8 DOUBLE y 1.383 0.0118 1.383 0.0118 +K28 C7 N4 DOUBLE y 1.329 0.0100 1.329 0.0100 +K28 C11 O1 SINGLE n 1.418 0.0110 1.418 0.0110 +K28 C10 C11 SINGLE n 1.511 0.0100 1.511 0.0100 +K28 C1 C2 SINGLE n 1.467 0.0100 1.467 0.0100 +K28 C4 C3 SINGLE n 1.421 0.0100 1.421 0.0100 +K28 C4 N5 SINGLE y 1.371 0.0100 1.371 0.0100 +K28 C2 C3 TRIPLE n 1.196 0.0100 1.196 0.0100 +K28 C8 N4 SINGLE y 1.343 0.0114 1.343 0.0114 +K28 C8 N5 SINGLE y 1.373 0.0100 1.373 0.0100 +K28 C10 O SINGLE n 1.444 0.0100 1.444 0.0100 +K28 C9 O SINGLE n 1.423 0.0100 1.423 0.0100 +K28 C9 N5 SINGLE n 1.457 0.0116 1.457 0.0116 +K28 C10 C12 SINGLE n 1.532 0.0100 1.532 0.0100 +K28 C9 C13 SINGLE n 1.524 0.0127 1.524 0.0127 +K28 C12 C13 SINGLE n 1.529 0.0100 1.529 0.0100 +K28 O3 C13 SINGLE n 1.422 0.0192 1.422 0.0192 +K28 C12 O2 SINGLE n 1.422 0.0100 1.422 0.0100 +K28 O3 P SINGLE n 1.620 0.0143 1.620 0.0143 +K28 O6 P DOUBLE n 1.521 0.0200 1.521 0.0200 +K28 O4 P SINGLE n 1.521 0.0200 1.521 0.0200 +K28 O5 P SINGLE n 1.521 0.0200 1.521 0.0200 +K28 C7 H2 SINGLE n 1.085 0.0150 0.946 0.0200 +K28 N2 H3 SINGLE n 1.013 0.0120 0.880 0.0200 +K28 N2 H4 SINGLE n 1.013 0.0120 0.880 0.0200 +K28 C9 H5 SINGLE n 1.092 0.0100 1.016 0.0200 +K28 C10 H7 SINGLE n 1.092 0.0100 0.990 0.0200 +K28 C11 H8 SINGLE n 1.092 0.0100 0.979 0.0200 +K28 C11 H9 SINGLE n 1.092 0.0100 0.979 0.0200 +K28 C12 H10 SINGLE n 1.092 0.0100 0.991 0.0200 +K28 C13 H11 SINGLE n 1.092 0.0100 0.990 0.0134 +K28 C14 H12 SINGLE n 1.092 0.0100 0.981 0.0171 +K28 C14 H13 SINGLE n 1.092 0.0100 0.981 0.0171 +K28 O8 H14 SINGLE n 0.972 0.0180 0.839 0.0200 +K28 C15 H15 SINGLE n 1.092 0.0100 0.989 0.0200 +K28 C H17 SINGLE n 1.092 0.0100 0.974 0.0200 +K28 C H18 SINGLE n 1.092 0.0100 0.974 0.0200 +K28 C H19 SINGLE n 1.092 0.0100 0.974 0.0200 +K28 C1 H20 SINGLE n 1.092 0.0100 0.980 0.0127 +K28 C1 H21 SINGLE n 1.092 0.0100 0.980 0.0127 +K28 C16 H22 SINGLE n 1.092 0.0100 1.016 0.0200 +K28 C17 H23 SINGLE n 1.092 0.0100 0.991 0.0200 +K28 C18 H24 SINGLE n 1.092 0.0100 0.991 0.0200 +K28 C19 H25 SINGLE n 1.085 0.0150 0.942 0.0168 +K28 C22 H26 SINGLE n 1.085 0.0150 0.946 0.0200 +K28 N8 H27 SINGLE n 1.013 0.0120 0.880 0.0200 +K28 N8 H28 SINGLE n 1.013 0.0120 0.880 0.0200 +K28 O1 H29 SINGLE n 0.972 0.0180 0.846 0.0200 +K28 O2 H30 SINGLE n 0.972 0.0180 0.839 0.0200 +K28 O9 H31 SINGLE n 0.972 0.0180 0.839 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -191,144 +271,145 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -K28 C13 O3 P 109.471 3.00 -K28 N1 C4 C3 122.787 1.64 -K28 N1 C4 N5 113.164 1.94 -K28 C3 C4 N5 124.049 1.50 -K28 C6 C5 N1 132.208 1.50 -K28 C6 C5 C8 117.267 1.50 -K28 N1 C5 C8 110.525 1.50 -K28 N2 C6 N3 118.799 1.50 -K28 N2 C6 C5 123.792 1.50 -K28 N3 C6 C5 117.409 1.50 -K28 C5 N1 C4 104.291 1.50 -K28 N3 C7 N4 129.332 1.50 -K28 N3 C7 H2 115.313 1.50 -K28 N4 C7 H2 115.355 1.50 -K28 C5 C8 N4 126.489 1.50 -K28 C5 C8 N5 107.666 1.69 -K28 N4 C8 N5 125.845 1.50 -K28 C6 N2 H3 119.723 1.50 -K28 C6 N2 H4 119.723 1.50 -K28 H3 N2 H4 120.554 1.88 -K28 O C9 N5 108.167 1.51 -K28 O C9 C13 106.416 1.50 -K28 O C9 H5 109.807 1.50 -K28 N5 C9 C13 113.752 2.20 -K28 N5 C9 H5 109.246 1.50 -K28 C13 C9 H5 109.319 1.50 -K28 C11 C10 O 109.170 1.50 -K28 C11 C10 C12 114.598 1.97 -K28 C11 C10 H7 109.037 1.87 -K28 O C10 C12 105.388 1.50 -K28 O C10 H7 108.947 1.50 -K28 C12 C10 H7 109.363 1.86 -K28 O1 C11 C10 111.279 1.98 -K28 O1 C11 H8 109.280 1.50 -K28 O1 C11 H9 109.280 1.50 -K28 C10 C11 H8 109.326 2.00 -K28 C10 C11 H9 109.326 2.00 -K28 H8 C11 H9 108.248 2.26 -K28 C10 C12 C13 102.352 1.50 -K28 C10 C12 O2 111.281 2.46 -K28 C10 C12 H10 110.452 2.54 -K28 C13 C12 O2 112.463 2.73 -K28 C13 C12 H10 110.255 2.04 -K28 O2 C12 H10 110.380 1.67 -K28 C6 N3 C7 118.521 1.50 -K28 C9 C13 C12 101.388 1.50 -K28 C9 C13 O3 110.738 2.44 -K28 C9 C13 H11 111.050 1.62 -K28 C12 C13 O3 110.766 3.00 -K28 C12 C13 H11 110.255 2.04 -K28 O3 C13 H11 110.343 1.64 -K28 C16 O7 C15 109.426 1.50 -K28 C15 C14 N 113.090 1.50 -K28 C15 C14 H12 109.129 1.50 -K28 C15 C14 H13 109.129 1.50 -K28 N C14 H12 109.299 1.50 -K28 N C14 H13 109.299 1.50 -K28 H12 C14 H13 108.010 1.71 -K28 C17 O8 H14 109.103 2.13 -K28 C18 C15 O7 105.508 1.50 -K28 C18 C15 C14 115.298 1.50 -K28 C18 C15 H15 109.143 1.50 -K28 O7 C15 C14 108.989 1.51 -K28 O7 C15 H15 109.115 1.50 -K28 C14 C15 H15 108.793 1.50 -K28 C7 N4 C8 110.982 1.50 -K28 C14 N C 110.944 1.50 -K28 C14 N C1 112.615 2.70 -K28 C N C1 112.615 2.70 -K28 N C H17 109.519 1.50 -K28 N C H18 109.519 1.50 -K28 N C H19 109.519 1.50 -K28 H17 C H18 109.408 1.50 -K28 H17 C H19 109.408 1.50 -K28 H18 C H19 109.408 1.50 -K28 C10 O C9 109.903 1.50 -K28 N C1 C2 111.850 1.90 -K28 N C1 H20 108.777 1.50 -K28 N C1 H21 108.777 1.50 -K28 C2 C1 H20 109.370 1.50 -K28 C2 C1 H21 109.370 1.50 -K28 H20 C1 H21 107.969 1.50 -K28 C17 C16 N6 113.752 2.20 -K28 C17 C16 O7 106.047 1.50 -K28 C17 C16 H22 109.015 1.50 -K28 N6 C16 O7 108.167 1.51 -K28 N6 C16 H22 109.246 1.50 -K28 O7 C16 H22 109.807 1.50 -K28 O8 C17 C18 112.782 2.45 -K28 O8 C17 C16 111.715 2.69 -K28 O8 C17 H23 110.448 1.97 -K28 C18 C17 C16 101.239 1.50 -K28 C18 C17 H23 110.596 1.51 -K28 C16 C17 H23 110.636 1.70 -K28 C17 C18 O9 111.581 2.83 -K28 C17 C18 C15 102.352 1.50 -K28 C17 C18 H24 110.504 1.75 -K28 O9 C18 C15 110.985 2.41 -K28 O9 C18 H24 110.380 1.67 -K28 C15 C18 H24 110.624 1.81 -K28 N7 C19 N6 112.130 1.94 -K28 N7 C19 H25 123.170 1.50 -K28 N6 C19 H25 124.701 2.19 -K28 C1 C2 C3 180.000 3.00 -K28 N7 C20 C21 132.145 1.50 -K28 N7 C20 C23 110.588 1.50 -K28 C21 C20 C23 117.267 1.50 -K28 N8 C21 C20 123.792 1.50 -K28 N8 C21 N9 118.799 1.50 -K28 C20 C21 N9 117.409 1.50 -K28 N9 C22 N10 129.332 1.50 -K28 N9 C22 H26 115.313 1.50 -K28 N10 C22 H26 115.355 1.50 -K28 C20 C23 N6 107.666 1.69 -K28 C20 C23 N10 126.489 1.50 -K28 N6 C23 N10 125.845 1.50 -K28 C4 C3 C2 177.524 1.50 -K28 C23 N10 C22 110.982 1.50 -K28 C4 N5 C8 107.594 1.50 -K28 C4 N5 C9 126.078 2.46 -K28 C8 N5 C9 125.158 1.54 -K28 C19 N6 C23 107.594 1.50 -K28 C19 N6 C16 126.078 2.46 -K28 C23 N6 C16 125.158 1.54 -K28 C20 N7 C19 103.927 1.50 -K28 C21 N8 H27 119.723 1.50 -K28 C21 N8 H28 119.723 1.50 -K28 H27 N8 H28 120.554 1.88 -K28 C21 N9 C22 118.521 1.50 -K28 C11 O1 H29 109.007 3.00 -K28 C12 O2 H30 108.744 3.00 -K28 C18 O9 H31 108.744 3.00 -K28 O3 P O6 106.518 3.00 -K28 O3 P O4 106.518 3.00 -K28 O3 P O5 106.518 3.00 -K28 O6 P O4 112.139 1.52 -K28 O6 P O5 112.139 1.52 -K28 O4 P O5 112.139 1.52 +K28 C13 O3 P 121.582 3.00 +K28 N1 C4 C3 126.375 3.00 +K28 N1 C4 N5 108.871 3.00 +K28 C3 C4 N5 124.754 3.00 +K28 C6 C5 N1 132.763 1.50 +K28 C6 C5 C8 117.356 1.50 +K28 N1 C5 C8 109.881 1.50 +K28 N2 C6 N3 118.852 1.50 +K28 N2 C6 C5 123.773 1.50 +K28 N3 C6 C5 117.375 1.50 +K28 C5 N1 C4 106.990 3.00 +K28 N3 C7 N4 129.210 1.50 +K28 N3 C7 H2 115.363 1.50 +K28 N4 C7 H2 115.427 1.50 +K28 C5 C8 N4 126.355 1.50 +K28 C5 C8 N5 106.299 1.50 +K28 N4 C8 N5 127.346 2.27 +K28 C6 N2 H3 119.818 3.00 +K28 C6 N2 H4 119.818 3.00 +K28 H3 N2 H4 120.363 3.00 +K28 O C9 N5 108.593 1.50 +K28 O C9 C13 106.351 1.50 +K28 O C9 H5 109.833 2.53 +K28 N5 C9 C13 113.836 2.21 +K28 N5 C9 H5 109.130 1.50 +K28 C13 C9 H5 109.313 1.50 +K28 C11 C10 O 109.116 1.52 +K28 C11 C10 C12 114.808 2.08 +K28 C11 C10 H7 108.980 1.50 +K28 O C10 C12 105.318 1.50 +K28 O C10 H7 109.120 1.50 +K28 C12 C10 H7 109.322 2.54 +K28 O1 C11 C10 111.425 3.00 +K28 O1 C11 H8 109.289 1.50 +K28 O1 C11 H9 109.289 1.50 +K28 C10 C11 H8 109.295 2.17 +K28 C10 C11 H9 109.295 2.17 +K28 H8 C11 H9 108.243 3.00 +K28 C10 C12 C13 102.511 1.50 +K28 C10 C12 O2 110.713 3.00 +K28 C10 C12 H10 110.577 3.00 +K28 C13 C12 O2 112.059 3.00 +K28 C13 C12 H10 110.368 2.92 +K28 O2 C12 H10 110.541 2.08 +K28 C6 N3 C7 118.603 1.50 +K28 C9 C13 C12 101.348 1.50 +K28 C9 C13 O3 110.752 3.00 +K28 C9 C13 H11 110.856 2.21 +K28 C12 C13 O3 111.755 2.80 +K28 C12 C13 H11 110.368 2.92 +K28 O3 C13 H11 110.605 1.50 +K28 C16 O7 C15 109.526 3.00 +K28 C15 C14 N 113.545 1.50 +K28 C15 C14 H12 109.117 1.50 +K28 C15 C14 H13 109.117 1.50 +K28 N C14 H12 109.070 1.50 +K28 N C14 H13 109.070 1.50 +K28 H12 C14 H13 107.704 1.50 +K28 C17 O8 H14 109.217 3.00 +K28 C18 C15 O7 105.543 1.50 +K28 C18 C15 C14 115.315 1.50 +K28 C18 C15 H15 109.150 1.50 +K28 O7 C15 C14 108.990 2.06 +K28 O7 C15 H15 109.056 2.47 +K28 C14 C15 H15 109.032 1.50 +K28 C7 N4 C8 111.101 1.50 +K28 C14 N C 110.735 1.79 +K28 C14 N C1 114.399 3.00 +K28 C N C1 112.451 3.00 +K28 N C H17 109.517 1.50 +K28 N C H18 109.517 1.50 +K28 N C H19 109.517 1.50 +K28 H17 C H18 109.430 1.62 +K28 H17 C H19 109.430 1.62 +K28 H18 C H19 109.430 1.62 +K28 C10 O C9 109.502 2.85 +K28 N C1 C2 112.240 3.00 +K28 N C1 H20 108.367 1.50 +K28 N C1 H21 108.367 1.50 +K28 C2 C1 H20 109.212 1.50 +K28 C2 C1 H21 109.212 1.50 +K28 H20 C1 H21 107.645 1.50 +K28 C17 C16 N6 113.380 2.77 +K28 C17 C16 O7 106.114 1.65 +K28 C17 C16 H22 109.222 1.50 +K28 N6 C16 O7 108.577 1.50 +K28 N6 C16 H22 109.411 1.50 +K28 O7 C16 H22 109.833 2.53 +K28 O8 C17 C18 112.677 3.00 +K28 O8 C17 C16 110.814 3.00 +K28 O8 C17 H23 110.904 1.50 +K28 C18 C17 C16 101.406 1.50 +K28 C18 C17 H23 110.788 1.91 +K28 C16 C17 H23 110.342 1.91 +K28 C17 C18 O9 111.671 3.00 +K28 C17 C18 C15 102.511 1.50 +K28 C17 C18 H24 110.454 1.85 +K28 O9 C18 C15 110.821 3.00 +K28 O9 C18 H24 110.541 2.08 +K28 C15 C18 H24 110.726 2.46 +K28 N7 C19 N6 113.692 1.50 +K28 N7 C19 H25 123.359 1.50 +K28 N6 C19 H25 122.949 1.50 +K28 C1 C2 C3 180.000 3.00 +K28 N7 C20 C21 131.998 1.50 +K28 N7 C20 C23 110.646 1.50 +K28 C21 C20 C23 117.356 1.50 +K28 N8 C21 C20 123.773 1.50 +K28 N8 C21 N9 118.852 1.50 +K28 C20 C21 N9 117.375 1.50 +K28 N9 C22 N10 129.210 1.50 +K28 N9 C22 H26 115.363 1.50 +K28 N10 C22 H26 115.427 1.50 +K28 C20 C23 N6 105.797 1.50 +K28 C20 C23 N10 126.355 1.50 +K28 N6 C23 N10 127.848 1.50 +K28 C4 C3 C2 180.000 3.00 +K28 C23 N10 C22 111.101 1.50 +K28 C4 N5 C8 107.959 2.57 +K28 C4 N5 C9 126.303 3.00 +K28 C8 N5 C9 125.738 3.00 +K28 C19 N6 C23 105.958 1.50 +K28 C19 N6 C16 127.072 3.00 +K28 C23 N6 C16 126.969 2.94 +K28 C20 N7 C19 103.906 1.50 +K28 C21 N8 H27 119.818 3.00 +K28 C21 N8 H28 119.818 3.00 +K28 H27 N8 H28 120.363 3.00 +K28 C21 N9 C22 118.603 1.50 +K28 C11 O1 H29 109.004 3.00 +K28 C12 O2 H30 109.389 3.00 +K28 C18 O9 H31 109.389 3.00 +K28 O3 P O6 106.327 3.00 +K28 O3 P O4 106.327 3.00 +K28 O3 P O5 106.327 3.00 +K28 O6 P O4 112.049 3.00 +K28 O6 P O5 112.049 3.00 +K28 O4 P O5 112.049 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -339,54 +420,52 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -K28 sp3_sp3_115 C9 C13 O3 P 180.000 10.0 3 -K28 sp3_sp3_123 C13 O3 P O6 60.000 10.0 3 -K28 sp3_sp3_94 O C10 C11 O1 180.000 10.0 3 -K28 sp3_sp3_11 C11 C10 C12 O2 60.000 10.0 3 -K28 sp3_sp3_5 C11 C10 O C9 180.000 10.0 3 -K28 sp3_sp3_91 C10 C11 O1 H29 180.000 10.0 3 -K28 sp3_sp3_20 O2 C12 C13 O3 -60.000 10.0 3 -K28 sp3_sp3_118 C10 C12 O2 H30 180.000 10.0 3 -K28 sp3_sp3_62 C14 C15 O7 C16 60.000 10.0 3 -K28 sp3_sp3_25 C17 C16 O7 C15 60.000 10.0 3 -K28 sp3_sp3_64 N C14 C15 C18 180.000 10.0 3 -K28 sp3_sp3_73 C15 C14 N C 180.000 10.0 3 -K28 sp3_sp3_55 C18 C17 O8 H14 180.000 10.0 3 -K28 other_tor_1 C2 C3 C4 N1 90.000 10.0 1 -K28 const_55 C3 C4 N5 C8 180.000 10.0 2 -K28 const_26 C3 C4 N1 C5 180.000 10.0 2 -K28 sp3_sp3_50 C14 C15 C18 O9 -60.000 10.0 3 -K28 sp3_sp3_79 H17 C N C14 180.000 10.0 3 -K28 sp3_sp3_85 C2 C1 N C14 180.000 10.0 3 -K28 sp3_sp3_103 C3 C2 C1 N 180.000 10.0 3 -K28 sp3_sp3_32 N6 C16 C17 O8 -60.000 10.0 3 -K28 sp2_sp3_1 C19 N6 C16 C17 150.000 10.0 6 -K28 sp3_sp3_41 O8 C17 C18 O9 60.000 10.0 3 -K28 sp3_sp3_58 C17 C18 O9 H31 180.000 10.0 3 -K28 const_49 N7 C19 N6 C23 0.000 10.0 2 -K28 const_sp2_sp2_1 N6 C19 N7 C20 0.000 5.0 2 -K28 const_40 N1 C5 C6 N2 0.000 10.0 2 -K28 const_28 C6 C5 N1 C4 180.000 10.0 2 -K28 const_29 C6 C5 C8 N4 0.000 10.0 2 -K28 other_tor_3 C1 C2 C3 C4 180.000 10.0 1 -K28 const_16 N7 C20 C21 N8 0.000 10.0 2 -K28 const_sp2_sp2_5 N7 C20 C23 N6 0.000 5.0 2 -K28 const_sp2_sp2_4 C21 C20 N7 C19 180.000 5.0 2 -K28 sp2_sp2_1 C20 C21 N8 H27 180.000 5.0 2 -K28 const_18 N8 C21 N9 C22 180.000 10.0 2 -K28 const_21 N9 C22 N10 C23 0.000 10.0 2 -K28 const_19 N10 C22 N9 C21 0.000 10.0 2 -K28 const_23 C20 C23 N10 C22 0.000 10.0 2 -K28 const_sp2_sp2_9 C20 C23 N6 C19 0.000 5.0 2 -K28 const_42 N2 C6 N3 C7 180.000 10.0 2 -K28 sp2_sp2_7 N3 C6 N2 H3 0.000 5.0 2 -K28 const_43 N4 C7 N3 C6 0.000 10.0 2 -K28 const_45 N3 C7 N4 C8 0.000 10.0 2 -K28 const_47 C5 C8 N4 C7 0.000 10.0 2 -K28 const_33 C5 C8 N5 C4 0.000 10.0 2 -K28 sp3_sp3_109 O3 C13 C9 O 60.000 10.0 3 -K28 sp3_sp3_2 N5 C9 O C10 -60.000 10.0 3 -K28 sp2_sp3_7 C4 N5 C9 O 150.000 10.0 6 +K28 sp3_sp3_1 C9 C13 O3 P 180.000 10.0 3 +K28 sp3_sp3_2 C13 O3 P O6 60.000 10.0 3 +K28 sp3_sp3_3 O C10 C11 O1 180.000 10.0 3 +K28 sp3_sp3_4 C11 C10 C12 O2 60.000 10.0 3 +K28 sp3_sp3_5 C11 C10 O C9 180.000 10.0 3 +K28 sp3_sp3_6 C10 C11 O1 H29 180.000 10.0 3 +K28 sp3_sp3_7 O2 C12 C13 O3 -60.000 10.0 3 +K28 sp3_sp3_8 C10 C12 O2 H30 180.000 10.0 3 +K28 sp3_sp3_9 C14 C15 O7 C16 60.000 10.0 3 +K28 sp3_sp3_10 C17 C16 O7 C15 60.000 10.0 3 +K28 sp3_sp3_11 N C14 C15 C18 180.000 10.0 3 +K28 sp3_sp3_12 C15 C14 N C 180.000 10.0 3 +K28 sp3_sp3_13 C18 C17 O8 H14 180.000 10.0 3 +K28 const_0 C3 C4 N5 C8 180.000 0.0 1 +K28 const_1 C3 C4 N1 C5 180.000 0.0 1 +K28 sp3_sp3_14 C14 C15 C18 O9 -60.000 10.0 3 +K28 sp3_sp3_15 H17 C N C14 -60.000 10.0 3 +K28 sp3_sp3_16 C2 C1 N C14 180.000 10.0 3 +K28 sp3_sp3_17 N6 C16 C17 O8 -60.000 10.0 3 +K28 sp2_sp3_1 C19 N6 C16 C17 150.000 20.0 6 +K28 sp3_sp3_18 O8 C17 C18 O9 60.000 10.0 3 +K28 sp3_sp3_19 C17 C18 O9 H31 180.000 10.0 3 +K28 const_2 N7 C19 N6 C23 0.000 0.0 1 +K28 const_3 N6 C19 N7 C20 0.000 0.0 1 +K28 const_4 N1 C5 C6 N2 0.000 0.0 1 +K28 const_5 C6 C5 N1 C4 180.000 0.0 1 +K28 const_6 C6 C5 C8 N4 0.000 0.0 1 +K28 const_7 N7 C20 C21 N8 0.000 0.0 1 +K28 const_8 N7 C20 C23 N6 0.000 0.0 1 +K28 const_9 C21 C20 N7 C19 180.000 0.0 1 +K28 sp2_sp2_1 C20 C21 N8 H27 180.000 5.0 2 +K28 const_10 N8 C21 N9 C22 180.000 0.0 1 +K28 const_11 N9 C22 N10 C23 0.000 0.0 1 +K28 const_12 N10 C22 N9 C21 0.000 0.0 1 +K28 const_13 C20 C23 N10 C22 0.000 0.0 1 +K28 const_14 C20 C23 N6 C19 0.000 0.0 1 +K28 const_15 N2 C6 N3 C7 180.000 0.0 1 +K28 sp2_sp2_2 N3 C6 N2 H3 0.000 5.0 2 +K28 const_16 N4 C7 N3 C6 0.000 0.0 1 +K28 const_17 N3 C7 N4 C8 0.000 0.0 1 +K28 const_18 C5 C8 N4 C7 0.000 0.0 1 +K28 const_19 C5 C8 N5 C4 0.000 0.0 1 +K28 sp3_sp3_20 O3 C13 C9 O 60.000 10.0 3 +K28 sp3_sp3_21 N5 C9 O C10 -60.000 10.0 3 +K28 sp2_sp3_2 C4 N5 C9 O 150.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -395,73 +474,126 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -K28 chir_1 C9 O N5 C13 negative -K28 chir_2 C10 O C12 C11 negative -K28 chir_3 C12 O2 C13 C10 negative -K28 chir_4 C13 O3 C9 C12 negative -K28 chir_5 C15 O7 C18 C14 negative -K28 chir_6 N C14 C1 C negative -K28 chir_7 C16 O7 N6 C17 negative -K28 chir_8 C17 O8 C16 C18 negative -K28 chir_9 C18 O9 C15 C17 positive -K28 chir_10 P O3 O4 O5 both +K28 chir_1 C9 O N5 C13 negative +K28 chir_2 C10 O C12 C11 negative +K28 chir_3 C12 O2 C13 C10 negative +K28 chir_4 C13 O3 C9 C12 negative +K28 chir_5 C15 O7 C18 C14 negative +K28 chir_6 C16 O7 N6 C17 negative +K28 chir_7 C17 O8 C16 C18 negative +K28 chir_8 C18 O9 C15 C17 positive +K28 chir_9 N C14 C1 C both +K28 chir_10 P O3 O4 O5 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -K28 plan-1 C3 0.020 -K28 plan-1 C4 0.020 -K28 plan-1 C5 0.020 -K28 plan-1 C6 0.020 -K28 plan-1 C7 0.020 -K28 plan-1 C8 0.020 -K28 plan-1 C9 0.020 -K28 plan-1 H2 0.020 -K28 plan-1 N1 0.020 -K28 plan-1 N2 0.020 -K28 plan-1 N3 0.020 -K28 plan-1 N4 0.020 -K28 plan-1 N5 0.020 -K28 plan-2 C16 0.020 -K28 plan-2 C19 0.020 -K28 plan-2 C20 0.020 -K28 plan-2 C21 0.020 -K28 plan-2 C22 0.020 -K28 plan-2 C23 0.020 -K28 plan-2 H25 0.020 -K28 plan-2 H26 0.020 -K28 plan-2 N10 0.020 -K28 plan-2 N6 0.020 -K28 plan-2 N7 0.020 -K28 plan-2 N8 0.020 -K28 plan-2 N9 0.020 -K28 plan-3 C6 0.020 -K28 plan-3 H3 0.020 -K28 plan-3 H4 0.020 -K28 plan-3 N2 0.020 -K28 plan-4 C21 0.020 -K28 plan-4 H27 0.020 -K28 plan-4 H28 0.020 -K28 plan-4 N8 0.020 +K28 plan-1 C5 0.020 +K28 plan-1 C6 0.020 +K28 plan-1 C7 0.020 +K28 plan-1 C8 0.020 +K28 plan-1 H2 0.020 +K28 plan-1 N1 0.020 +K28 plan-1 N2 0.020 +K28 plan-1 N3 0.020 +K28 plan-1 N4 0.020 +K28 plan-1 N5 0.020 +K28 plan-2 C3 0.020 +K28 plan-2 C4 0.020 +K28 plan-2 C5 0.020 +K28 plan-2 C6 0.020 +K28 plan-2 C8 0.020 +K28 plan-2 C9 0.020 +K28 plan-2 N1 0.020 +K28 plan-2 N4 0.020 +K28 plan-2 N5 0.020 +K28 plan-3 C16 0.020 +K28 plan-3 C19 0.020 +K28 plan-3 C20 0.020 +K28 plan-3 C21 0.020 +K28 plan-3 C23 0.020 +K28 plan-3 H25 0.020 +K28 plan-3 N10 0.020 +K28 plan-3 N6 0.020 +K28 plan-3 N7 0.020 +K28 plan-4 C20 0.020 +K28 plan-4 C21 0.020 +K28 plan-4 C22 0.020 +K28 plan-4 C23 0.020 +K28 plan-4 H26 0.020 +K28 plan-4 N10 0.020 +K28 plan-4 N6 0.020 +K28 plan-4 N7 0.020 +K28 plan-4 N8 0.020 +K28 plan-4 N9 0.020 +K28 plan-5 C6 0.020 +K28 plan-5 H3 0.020 +K28 plan-5 H4 0.020 +K28 plan-5 N2 0.020 +K28 plan-6 C21 0.020 +K28 plan-6 H27 0.020 +K28 plan-6 H28 0.020 +K28 plan-6 N8 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +K28 ring-1 C9 NO +K28 ring-1 C10 NO +K28 ring-1 C12 NO +K28 ring-1 C13 NO +K28 ring-1 O NO +K28 ring-2 C5 YES +K28 ring-2 C6 YES +K28 ring-2 C7 YES +K28 ring-2 C8 YES +K28 ring-2 N3 YES +K28 ring-2 N4 YES +K28 ring-3 O7 NO +K28 ring-3 C15 NO +K28 ring-3 C16 NO +K28 ring-3 C17 NO +K28 ring-3 C18 NO +K28 ring-4 C4 YES +K28 ring-4 C5 YES +K28 ring-4 N1 YES +K28 ring-4 C8 YES +K28 ring-4 N5 YES +K28 ring-5 C19 YES +K28 ring-5 C20 YES +K28 ring-5 C23 YES +K28 ring-5 N6 YES +K28 ring-5 N7 YES +K28 ring-6 C20 YES +K28 ring-6 C21 YES +K28 ring-6 C22 YES +K28 ring-6 C23 YES +K28 ring-6 N10 YES +K28 ring-6 N9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -K28 InChI InChI 1.03 InChI=1S/C24H30N11O10P/c1-33(5-10-15(37)17(39)23(43-10)34-9-31-13-19(25)27-7-29-21(13)34)4-2-3-12-32-14-20(26)28-8-30-22(14)35(12)24-18(45-46(40,41)42)16(38)11(6-36)44-24/h7-11,15-18,23-24,36-39H,4-6H2,1H3,(H2,25,27,29)(H2,26,28,30)(H2,40,41,42)/t10-,11-,15-,16-,17-,18-,23-,24-/m1/s1 -K28 InChIKey InChI 1.03 LZWZGJMZXMPLGZ-KRSQEUQLSA-N -K28 SMILES_CANONICAL CACTVS 3.385 CN(CC#Cc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O[P](O)(O)=O)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56 -K28 SMILES CACTVS 3.385 CN(CC#Cc1nc2c(N)ncnc2n1[CH]3O[CH](CO)[CH](O)[CH]3O[P](O)(O)=O)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56 -K28 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CN(CC#Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OP(=O)(O)O)N)C[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O -K28 SMILES "OpenEye OEToolkits" 2.0.7 CN(CC#Cc1nc2c(ncnc2n1C3C(C(C(O3)CO)O)OP(=O)(O)O)N)CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O +K28 InChI InChI 1.03 "InChI=1S/C24H30N11O10P/c1-33(5-10-15(37)17(39)23(43-10)34-9-31-13-19(25)27-7-29-21(13)34)4-2-3-12-32-14-20(26)28-8-30-22(14)35(12)24-18(45-46(40,41)42)16(38)11(6-36)44-24/h7-11,15-18,23-24,36-39H,4-6H2,1H3,(H2,25,27,29)(H2,26,28,30)(H2,40,41,42)/t10-,11-,15-,16-,17-,18-,23-,24-/m1/s1" +K28 InChIKey InChI 1.03 LZWZGJMZXMPLGZ-KRSQEUQLSA-N +K28 SMILES_CANONICAL CACTVS 3.385 "CN(CC#Cc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O[P](O)(O)=O)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56" +K28 SMILES CACTVS 3.385 "CN(CC#Cc1nc2c(N)ncnc2n1[CH]3O[CH](CO)[CH](O)[CH]3O[P](O)(O)=O)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56" +K28 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(CC#Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OP(=O)(O)O)N)C[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O" +K28 SMILES "OpenEye OEToolkits" 2.0.7 "CN(CC#Cc1nc2c(ncnc2n1C3C(C(C(O3)CO)O)OP(=O)(O)O)N)CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -K28 acedrg 243 "dictionary generator" -K28 acedrg_database 11 "data source" -K28 rdkit 2017.03.2 "Chemoinformatics tool" -K28 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +K28 acedrg 326 "dictionary generator" +K28 acedrg_database 12 "data source" +K28 rdkit 2023.03.3 "Chemoinformatics tool" +K28 servalcat 0.4.120 'optimization tool' diff --git a/k/K2H.cif b/k/K2H.cif index e2e25aba1..6b254c074 100644 --- a/k/K2H.cif +++ b/k/K2H.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,141 +7,202 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -K2H K2H (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-(6-azanyl-9~{H}-purin-8-yl)prop-2-ynyl-methyl-amino]methyl]oxolane-3,4-diol NON-POLYMER 54 33 . -# +K2H K2H "(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-(6-azanyl-9~{H}-purin-8-yl)prop-2-ynyl-methyl-amino]methyl]oxolane-3,4-diol" NON-POLYMER 54 33 . + data_comp_K2H -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -K2H C2 C CR16 0 20.159 7.259 9.604 -K2H C4 C CR56 0 18.282 7.865 8.607 -K2H C5 C CR56 0 18.218 6.688 7.887 -K2H C6 C CR6 0 19.253 5.749 8.091 -K2H N9 N NT 0 17.187 8.599 8.235 -K2H C8 C CR15 0 16.501 7.833 7.317 -K2H CAK C CH1 0 16.832 9.926 8.752 -K2H CAM C CH1 0 14.729 10.526 9.583 -K2H CAN C CH2 0 13.522 9.832 10.194 -K2H CAP C CH2 0 14.116 10.610 12.550 -K2H CAQ C CSP 0 15.573 10.600 12.747 -K2H CAR C CSP 0 16.786 10.539 12.813 -K2H CAS C CR5 0 18.201 10.430 12.679 -K2H CAU C CR56 0 20.295 9.861 13.075 -K2H CAW C CR16 0 22.494 9.655 12.919 -K2H CAY C CR6 0 21.453 10.926 11.278 -K2H CAZ C CR56 0 20.234 10.649 11.936 -K2H CBC C CH3 0 14.093 8.184 11.926 -K2H CBD C CH1 0 14.684 10.694 8.069 -K2H CBF C CH1 0 16.171 10.865 7.741 -K2H N1 N NRD6 0 20.230 6.074 8.977 -K2H N3 N NRD6 0 19.236 8.215 9.492 -K2H N6 N NH2 0 19.319 4.577 7.467 -K2H N7 N NRD5 0 17.089 6.684 7.076 -K2H NAO N NT 0 13.620 9.546 11.651 -K2H NAT N NR5 0 19.011 9.739 13.520 -K2H NAV N NRD6 0 21.408 9.330 13.621 -K2H NAX N NRD6 0 22.590 10.402 11.807 -K2H NBA N NRD5 0 18.910 11.001 11.697 -K2H NBB N NH2 0 21.546 11.666 10.176 -K2H OAL O O2 0 15.919 9.741 9.812 -K2H OBE O OH1 0 13.903 11.825 7.703 -K2H OBG O OH1 0 16.617 12.193 7.918 -K2H H1 H H 0 20.861 7.440 10.211 -K2H H2 H H 0 15.703 8.099 6.894 -K2H H3 H H 0 17.644 10.362 9.096 -K2H H4 H H 0 14.838 11.415 10.001 -K2H H5 H H 0 13.371 8.992 9.712 -K2H H6 H H 0 12.735 10.395 10.042 -K2H H7 H H 0 13.849 11.481 12.178 -K2H H8 H H 0 13.673 10.509 13.421 -K2H H9 H H 0 23.310 9.313 13.250 -K2H H10 H H 0 14.171 8.055 12.892 -K2H H11 H H 0 14.965 8.044 11.511 -K2H H12 H H 0 13.455 7.537 11.566 -K2H H13 H H 0 14.326 9.875 7.639 -K2H H14 H H 0 16.358 10.570 6.811 -K2H H15 H H 0 19.530 3.855 7.919 -K2H H16 H H 0 19.153 4.531 6.607 -K2H H18 H H 0 18.750 9.291 14.231 -K2H H20 H H 0 21.088 12.411 10.113 -K2H H21 H H 0 22.065 11.404 9.519 -K2H H22 H H 0 13.096 11.683 7.927 -K2H H23 H H 0 16.300 12.678 7.298 +K2H C2 C1 C CR16 0 -2.581 -2.858 -3.275 +K2H C4 C2 C CR56 0 -3.665 -2.040 -1.537 +K2H C5 C3 C CR56 0 -4.882 -2.468 -2.034 +K2H C6 C4 C CR6 0 -4.879 -3.147 -3.267 +K2H N9 N1 N NH0 0 -3.945 -1.421 -0.339 +K2H C8 C5 C CR15 0 -5.306 -1.505 -0.187 +K2H CAK C6 C CH1 0 -3.036 -0.771 0.610 +K2H CAM C7 C CH1 0 -0.824 -0.059 0.183 +K2H CAN C8 C CH2 0 0.018 0.252 -1.060 +K2H CAP C9 C CH2 0 0.277 2.829 -0.743 +K2H CAQ C10 C CSP 0 1.541 2.706 -0.008 +K2H CAR C11 C CSP 0 2.580 2.571 0.568 +K2H CAS C12 C CR5 0 3.826 2.376 1.227 +K2H CAU C13 C CR56 0 5.872 2.761 1.954 +K2H CAW C14 C CR16 0 7.831 2.530 2.942 +K2H CAY C15 C CR6 0 6.357 0.753 3.145 +K2H CAZ C16 C CR56 0 5.455 1.511 2.373 +K2H CBC C17 C CH3 0 -1.124 1.877 -2.603 +K2H CBD C18 C CH1 0 -0.739 -1.496 0.705 +K2H CBF C19 C CH1 0 -2.104 -1.718 1.378 +K2H N1 N2 N N20 0 -3.681 -3.327 -3.875 +K2H N3 N3 N N20 0 -2.467 -2.208 -2.122 +K2H N6 N4 N NH2 0 -5.979 -3.611 -3.860 +K2H N7 N5 N N20 0 -5.912 -2.125 -1.170 +K2H NAO N6 N N30 0 -0.039 1.658 -1.598 +K2H NAT N7 N NH1 0 4.834 3.284 1.235 +K2H NAV N8 N N20 0 7.063 3.334 2.209 +K2H NAX N9 N N20 0 7.564 1.308 3.416 +K2H NBA N10 N N20 0 4.177 1.278 1.914 +K2H NBB N11 N NH2 0 6.088 -0.465 3.615 +K2H OAL O1 O O2 0 -2.220 0.143 -0.113 +K2H OBE O2 O OH1 0 0.340 -1.643 1.623 +K2H OBG O3 O OH1 0 -2.089 -1.403 2.757 +K2H H1 H1 H H 0 -1.770 -3.009 -3.738 +K2H H2 H2 H H 0 -5.759 -1.152 0.559 +K2H H3 H3 H H 0 -3.586 -0.239 1.280 +K2H H4 H4 H H 0 -0.562 0.558 0.911 +K2H H5 H5 H H 0 -0.244 -0.373 -1.773 +K2H H6 H6 H H 0 0.955 0.052 -0.847 +K2H H7 H7 H H 0 -0.456 2.958 -0.105 +K2H H8 H8 H H 0 0.321 3.630 -1.307 +K2H H9 H9 H H 0 8.686 2.872 3.159 +K2H H10 H10 H H 0 -1.063 1.204 -3.308 +K2H H11 H11 H H 0 -1.032 2.761 -3.006 +K2H H12 H12 H H 0 -1.992 1.813 -2.168 +K2H H13 H13 H H 0 -0.629 -2.138 -0.043 +K2H H14 H14 H H 0 -2.398 -2.655 1.242 +K2H H15 H15 H H 0 -5.924 -4.029 -4.633 +K2H H16 H16 H H 0 -6.765 -3.498 -3.478 +K2H H18 H18 H H 0 4.815 4.072 0.843 +K2H H20 H20 H H 0 6.687 -0.900 4.093 +K2H H21 H21 H H 0 5.307 -0.838 3.448 +K2H H22 H22 H H 0 1.077 -1.666 1.218 +K2H H23 H23 H H 0 -2.791 -1.676 3.133 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +K2H C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +K2H C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +K2H C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +K2H C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +K2H N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +K2H C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +K2H CAK C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +K2H CAM C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H){1|N<3>,1|O<2>,2|H<1>} +K2H CAN C(C[5]C[5]O[5]H)(NCC)(H)2 +K2H CAP C(NCC)(CC)(H)2 +K2H CAQ C(CC[5a])(CHHN) +K2H CAR C(C[5a]N[5a]2)(CC) +K2H CAS C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC){1|C<3>,1|N<2>} +K2H CAU C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<2>,1|H<1>,1|N<2>,1|N<3>} +K2H CAW C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +K2H CAY C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +K2H CAZ C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<2>,1|C<3>,1|H<1>} +K2H CBC C(NCC)(H)3 +K2H CBD C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +K2H CBF C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +K2H N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +K2H N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +K2H N6 N(C[6a]C[5a,6a]N[6a])(H)2 +K2H N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +K2H NAO N(CC[5]HH)(CCHH)(CH3) +K2H NAT N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(H){2|C<3>} +K2H NAV N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|H<1>,1|N<2>,2|C<3>} +K2H NAX N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +K2H NBA N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,1|N<3>,2|N<2>} +K2H NBB N(C[6a]C[5a,6a]N[6a])(H)2 +K2H OAL O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +K2H OBE O(C[5]C[5]2H)(H) +K2H OBG O(C[5]C[5]2H)(H) +K2H H1 H(C[6a]N[6a]2) +K2H H2 H(C[5a]N[5a]2) +K2H H3 H(C[5]N[5a]C[5]O[5]) +K2H H4 H(C[5]C[5]O[5]C) +K2H H5 H(CC[5]HN) +K2H H6 H(CC[5]HN) +K2H H7 H(CCHN) +K2H H8 H(CCHN) +K2H H9 H(C[6a]N[6a]2) +K2H H10 H(CHHN) +K2H H11 H(CHHN) +K2H H12 H(CHHN) +K2H H13 H(C[5]C[5]2O) +K2H H14 H(C[5]C[5]2O) +K2H H15 H(NC[6a]H) +K2H H16 H(NC[6a]H) +K2H H18 H(N[5a]C[5a,6a]C[5a]) +K2H H20 H(NC[6a]H) +K2H H21 H(NC[6a]H) +K2H H22 H(OC[5]) +K2H H23 H(OC[5]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -K2H C6 N6 SINGLE n 1.330 0.0100 1.330 0.0100 -K2H C5 N7 SINGLE y 1.388 0.0100 1.388 0.0100 -K2H C8 N7 DOUBLE y 1.310 0.0100 1.310 0.0100 -K2H C5 C6 DOUBLE y 1.408 0.0100 1.408 0.0100 -K2H C6 N1 SINGLE y 1.354 0.0100 1.354 0.0100 -K2H C4 C5 SINGLE y 1.381 0.0100 1.381 0.0100 -K2H N9 C8 SINGLE y 1.372 0.0200 1.372 0.0200 -K2H CBF OBG SINGLE n 1.411 0.0100 1.411 0.0100 -K2H CBD CBF SINGLE n 1.531 0.0100 1.531 0.0100 -K2H CAK CBF SINGLE n 1.525 0.0100 1.525 0.0100 -K2H C2 N1 DOUBLE y 1.339 0.0100 1.339 0.0100 -K2H CBD OBE SINGLE n 1.422 0.0100 1.422 0.0100 -K2H C4 N9 SINGLE y 1.372 0.0100 1.372 0.0100 -K2H C4 N3 DOUBLE y 1.343 0.0100 1.343 0.0100 -K2H N9 CAK SINGLE n 1.458 0.0200 1.458 0.0200 -K2H CAM CBD SINGLE n 1.528 0.0117 1.528 0.0117 -K2H C2 N3 SINGLE y 1.330 0.0100 1.330 0.0100 -K2H CAK OAL SINGLE n 1.409 0.0100 1.409 0.0100 -K2H CAM OAL SINGLE n 1.446 0.0100 1.446 0.0100 -K2H CAM CAN SINGLE n 1.516 0.0118 1.516 0.0118 -K2H CAN NAO SINGLE n 1.461 0.0180 1.461 0.0180 -K2H CAY NBB SINGLE n 1.330 0.0100 1.330 0.0100 -K2H CAY NAX SINGLE y 1.354 0.0100 1.354 0.0100 -K2H CAY CAZ DOUBLE y 1.409 0.0100 1.409 0.0100 -K2H CBC NAO SINGLE n 1.461 0.0113 1.461 0.0113 -K2H CAP NAO SINGLE n 1.467 0.0139 1.467 0.0139 -K2H CAZ NBA SINGLE y 1.391 0.0100 1.391 0.0100 -K2H CAS NBA DOUBLE y 1.333 0.0200 1.333 0.0200 -K2H CAW NAX DOUBLE y 1.339 0.0100 1.339 0.0100 -K2H CAU CAZ SINGLE y 1.385 0.0100 1.385 0.0100 -K2H CAR CAS SINGLE n 1.425 0.0114 1.425 0.0114 -K2H CAS NAT SINGLE y 1.353 0.0152 1.353 0.0152 -K2H CAQ CAR TRIPLE n 1.192 0.0100 1.192 0.0100 -K2H CAP CAQ SINGLE n 1.464 0.0133 1.464 0.0133 -K2H CAW NAV SINGLE y 1.330 0.0100 1.330 0.0100 -K2H CAU NAT SINGLE y 1.364 0.0100 1.364 0.0100 -K2H CAU NAV DOUBLE y 1.345 0.0100 1.345 0.0100 -K2H C2 H1 SINGLE n 1.082 0.0130 0.945 0.0200 -K2H C8 H2 SINGLE n 1.082 0.0130 0.942 0.0170 -K2H CAK H3 SINGLE n 1.089 0.0100 0.984 0.0200 -K2H CAM H4 SINGLE n 1.089 0.0100 0.988 0.0100 -K2H CAN H5 SINGLE n 1.089 0.0100 0.980 0.0107 -K2H CAN H6 SINGLE n 1.089 0.0100 0.980 0.0107 -K2H CAP H7 SINGLE n 1.089 0.0100 0.981 0.0131 -K2H CAP H8 SINGLE n 1.089 0.0100 0.981 0.0131 -K2H CAW H9 SINGLE n 1.082 0.0130 0.945 0.0200 -K2H CBC H10 SINGLE n 1.089 0.0100 0.977 0.0113 -K2H CBC H11 SINGLE n 1.089 0.0100 0.977 0.0113 -K2H CBC H12 SINGLE n 1.089 0.0100 0.977 0.0113 -K2H CBD H13 SINGLE n 1.089 0.0100 0.992 0.0200 -K2H CBF H14 SINGLE n 1.089 0.0100 0.994 0.0200 -K2H N6 H15 SINGLE n 1.016 0.0100 0.877 0.0200 -K2H N6 H16 SINGLE n 1.016 0.0100 0.877 0.0200 -K2H NAT H18 SINGLE n 1.016 0.0100 0.880 0.0200 -K2H NBB H20 SINGLE n 1.016 0.0100 0.877 0.0200 -K2H NBB H21 SINGLE n 1.016 0.0100 0.877 0.0200 -K2H OBE H22 SINGLE n 0.970 0.0120 0.849 0.0200 -K2H OBG H23 SINGLE n 0.970 0.0120 0.849 0.0200 +K2H C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +K2H C5 N7 SINGLE y 1.388 0.0100 1.388 0.0100 +K2H C8 N7 DOUBLE y 1.311 0.0100 1.311 0.0100 +K2H C5 C6 DOUBLE y 1.407 0.0100 1.407 0.0100 +K2H C6 N1 SINGLE y 1.355 0.0106 1.355 0.0106 +K2H C4 C5 SINGLE y 1.382 0.0100 1.382 0.0100 +K2H N9 C8 SINGLE y 1.371 0.0100 1.371 0.0100 +K2H CBF OBG SINGLE n 1.412 0.0100 1.412 0.0100 +K2H CBD CBF SINGLE n 1.532 0.0103 1.532 0.0103 +K2H CAK CBF SINGLE n 1.528 0.0100 1.528 0.0100 +K2H C2 N1 DOUBLE y 1.338 0.0100 1.338 0.0100 +K2H CBD OBE SINGLE n 1.422 0.0100 1.422 0.0100 +K2H C4 N9 SINGLE y 1.374 0.0101 1.374 0.0101 +K2H C4 N3 DOUBLE y 1.344 0.0100 1.344 0.0100 +K2H N9 CAK SINGLE n 1.462 0.0102 1.462 0.0102 +K2H CAM CBD SINGLE n 1.527 0.0118 1.527 0.0118 +K2H C2 N3 SINGLE y 1.329 0.0100 1.329 0.0100 +K2H CAK OAL SINGLE n 1.423 0.0100 1.423 0.0100 +K2H CAM OAL SINGLE n 1.444 0.0100 1.444 0.0100 +K2H CAM CAN SINGLE n 1.513 0.0142 1.513 0.0142 +K2H CAN NAO SINGLE n 1.468 0.0148 1.468 0.0148 +K2H CAY NBB SINGLE n 1.332 0.0107 1.332 0.0107 +K2H CAY NAX SINGLE y 1.355 0.0106 1.355 0.0106 +K2H CAY CAZ DOUBLE y 1.408 0.0100 1.408 0.0100 +K2H CBC NAO SINGLE n 1.461 0.0166 1.461 0.0166 +K2H CAP NAO SINGLE n 1.469 0.0112 1.469 0.0112 +K2H CAZ NBA SINGLE y 1.381 0.0200 1.381 0.0200 +K2H CAS NBA DOUBLE y 1.342 0.0200 1.342 0.0200 +K2H CAW NAX DOUBLE y 1.338 0.0100 1.338 0.0100 +K2H CAU CAZ SINGLE y 1.383 0.0100 1.383 0.0100 +K2H CAR CAS SINGLE n 1.423 0.0103 1.423 0.0103 +K2H CAS NAT SINGLE y 1.356 0.0159 1.356 0.0159 +K2H CAQ CAR TRIPLE n 1.196 0.0100 1.196 0.0100 +K2H CAP CAQ SINGLE n 1.467 0.0100 1.467 0.0100 +K2H CAW NAV SINGLE y 1.332 0.0100 1.332 0.0100 +K2H CAU NAT SINGLE y 1.366 0.0100 1.366 0.0100 +K2H CAU NAV DOUBLE y 1.347 0.0100 1.347 0.0100 +K2H C2 H1 SINGLE n 1.085 0.0150 0.946 0.0200 +K2H C8 H2 SINGLE n 1.085 0.0150 0.942 0.0168 +K2H CAK H3 SINGLE n 1.092 0.0100 1.016 0.0200 +K2H CAM H4 SINGLE n 1.092 0.0100 0.989 0.0200 +K2H CAN H5 SINGLE n 1.092 0.0100 0.981 0.0171 +K2H CAN H6 SINGLE n 1.092 0.0100 0.981 0.0171 +K2H CAP H7 SINGLE n 1.092 0.0100 0.980 0.0127 +K2H CAP H8 SINGLE n 1.092 0.0100 0.980 0.0127 +K2H CAW H9 SINGLE n 1.085 0.0150 0.946 0.0200 +K2H CBC H10 SINGLE n 1.092 0.0100 0.974 0.0200 +K2H CBC H11 SINGLE n 1.092 0.0100 0.974 0.0200 +K2H CBC H12 SINGLE n 1.092 0.0100 0.974 0.0200 +K2H CBD H13 SINGLE n 1.092 0.0100 0.991 0.0200 +K2H CBF H14 SINGLE n 1.092 0.0100 0.991 0.0200 +K2H N6 H15 SINGLE n 1.013 0.0120 0.880 0.0200 +K2H N6 H16 SINGLE n 1.013 0.0120 0.880 0.0200 +K2H NAT H18 SINGLE n 1.013 0.0120 0.881 0.0200 +K2H NBB H20 SINGLE n 1.013 0.0120 0.880 0.0200 +K2H NBB H21 SINGLE n 1.013 0.0120 0.880 0.0200 +K2H OBE H22 SINGLE n 0.972 0.0180 0.839 0.0200 +K2H OBG H23 SINGLE n 0.972 0.0180 0.839 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -150,104 +210,105 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -K2H N1 C2 N3 129.332 1.50 -K2H N1 C2 H1 115.313 1.50 -K2H N3 C2 H1 115.355 1.50 -K2H C5 C4 N9 107.666 1.69 -K2H C5 C4 N3 126.489 1.50 -K2H N9 C4 N3 125.845 1.50 -K2H N7 C5 C6 132.145 1.50 -K2H N7 C5 C4 110.588 1.50 -K2H C6 C5 C4 117.267 1.50 -K2H N6 C6 C5 123.792 1.50 -K2H N6 C6 N1 118.799 1.50 -K2H C5 C6 N1 117.409 1.50 -K2H C8 N9 C4 107.594 1.50 -K2H C8 N9 CAK 126.078 2.46 -K2H C4 N9 CAK 125.158 1.54 -K2H N7 C8 N9 112.130 1.94 -K2H N7 C8 H2 123.170 1.50 -K2H N9 C8 H2 124.701 2.19 -K2H CBF CAK N9 113.752 2.20 -K2H CBF CAK OAL 106.047 1.50 -K2H CBF CAK H3 109.015 1.50 -K2H N9 CAK OAL 108.167 1.51 -K2H N9 CAK H3 109.246 1.50 -K2H OAL CAK H3 109.807 1.50 -K2H CBD CAM OAL 105.508 1.50 -K2H CBD CAM CAN 115.298 1.50 -K2H CBD CAM H4 109.143 1.50 -K2H OAL CAM CAN 108.989 1.51 -K2H OAL CAM H4 109.115 1.50 -K2H CAN CAM H4 108.793 1.50 -K2H CAM CAN NAO 113.090 1.50 -K2H CAM CAN H5 109.129 1.50 -K2H CAM CAN H6 109.129 1.50 -K2H NAO CAN H5 109.299 1.50 -K2H NAO CAN H6 109.299 1.50 -K2H H5 CAN H6 108.010 1.71 -K2H NAO CAP CAQ 111.850 1.90 -K2H NAO CAP H7 108.777 1.50 -K2H NAO CAP H8 108.777 1.50 -K2H CAQ CAP H7 109.370 1.50 -K2H CAQ CAP H8 109.370 1.50 -K2H H7 CAP H8 107.969 1.50 -K2H CAR CAQ CAP 180.000 3.00 -K2H CAS CAR CAQ 177.524 1.50 -K2H NBA CAS CAR 124.257 1.64 -K2H NBA CAS NAT 110.379 1.50 -K2H CAR CAS NAT 125.364 1.50 -K2H CAZ CAU NAT 106.201 1.50 -K2H CAZ CAU NAV 126.501 1.50 -K2H NAT CAU NAV 127.297 1.65 -K2H NAX CAW NAV 129.326 1.50 -K2H NAX CAW H9 115.316 1.50 -K2H NAV CAW H9 115.358 1.50 -K2H NBB CAY NAX 118.802 1.50 -K2H NBB CAY CAZ 123.795 1.50 -K2H NAX CAY CAZ 117.402 1.50 -K2H CAY CAZ NBA 133.236 1.50 -K2H CAY CAZ CAU 117.045 1.50 -K2H NBA CAZ CAU 109.720 1.50 -K2H NAO CBC H10 109.519 1.50 -K2H NAO CBC H11 109.519 1.50 -K2H NAO CBC H12 109.519 1.50 -K2H H10 CBC H11 109.408 1.50 -K2H H10 CBC H12 109.408 1.50 -K2H H11 CBC H12 109.408 1.50 -K2H CBF CBD OBE 111.581 2.83 -K2H CBF CBD CAM 102.352 1.50 -K2H CBF CBD H13 110.504 1.75 -K2H OBE CBD CAM 110.985 2.41 -K2H OBE CBD H13 110.380 1.67 -K2H CAM CBD H13 110.624 1.81 -K2H OBG CBF CBD 112.782 2.45 -K2H OBG CBF CAK 111.715 2.69 -K2H OBG CBF H14 110.448 1.97 -K2H CBD CBF CAK 101.239 1.50 -K2H CBD CBF H14 110.596 1.51 -K2H CAK CBF H14 110.636 1.70 -K2H C6 N1 C2 118.521 1.50 -K2H C4 N3 C2 110.982 1.50 -K2H C6 N6 H15 119.723 1.50 -K2H C6 N6 H16 119.723 1.50 -K2H H15 N6 H16 120.554 1.88 -K2H C5 N7 C8 103.927 1.50 -K2H CAN NAO CBC 110.944 1.50 -K2H CAN NAO CAP 112.615 2.70 -K2H CBC NAO CAP 112.615 2.70 -K2H CAS NAT CAU 107.744 1.55 -K2H CAS NAT H18 125.985 2.22 -K2H CAU NAT H18 126.271 2.07 -K2H CAW NAV CAU 111.211 1.50 -K2H CAY NAX CAW 118.515 1.50 -K2H CAZ NBA CAS 105.956 1.50 -K2H CAY NBB H20 119.723 1.50 -K2H CAY NBB H21 119.723 1.50 -K2H H20 NBB H21 120.554 1.88 -K2H CAK OAL CAM 109.426 1.50 -K2H CBD OBE H22 108.744 3.00 -K2H CBF OBG H23 109.103 2.13 +K2H N1 C2 N3 129.210 1.50 +K2H N1 C2 H1 115.363 1.50 +K2H N3 C2 H1 115.427 1.50 +K2H C5 C4 N9 105.797 1.50 +K2H C5 C4 N3 126.355 1.50 +K2H N9 C4 N3 127.848 1.50 +K2H N7 C5 C6 131.998 1.50 +K2H N7 C5 C4 110.646 1.50 +K2H C6 C5 C4 117.356 1.50 +K2H N6 C6 C5 123.773 1.50 +K2H N6 C6 N1 118.852 1.50 +K2H C5 C6 N1 117.375 1.50 +K2H C8 N9 C4 105.958 1.50 +K2H C8 N9 CAK 127.072 3.00 +K2H C4 N9 CAK 126.969 2.94 +K2H N7 C8 N9 113.692 1.50 +K2H N7 C8 H2 123.359 1.50 +K2H N9 C8 H2 122.949 1.50 +K2H CBF CAK N9 113.380 2.77 +K2H CBF CAK OAL 106.114 1.65 +K2H CBF CAK H3 109.222 1.50 +K2H N9 CAK OAL 108.577 1.50 +K2H N9 CAK H3 109.411 1.50 +K2H OAL CAK H3 109.833 2.53 +K2H CBD CAM OAL 105.543 1.50 +K2H CBD CAM CAN 115.315 1.50 +K2H CBD CAM H4 109.150 1.50 +K2H OAL CAM CAN 108.990 2.06 +K2H OAL CAM H4 109.056 2.47 +K2H CAN CAM H4 109.032 1.50 +K2H CAM CAN NAO 113.545 1.50 +K2H CAM CAN H5 109.117 1.50 +K2H CAM CAN H6 109.117 1.50 +K2H NAO CAN H5 109.070 1.50 +K2H NAO CAN H6 109.070 1.50 +K2H H5 CAN H6 107.704 1.50 +K2H NAO CAP CAQ 112.240 3.00 +K2H NAO CAP H7 108.367 1.50 +K2H NAO CAP H8 108.367 1.50 +K2H CAQ CAP H7 109.212 1.50 +K2H CAQ CAP H8 109.212 1.50 +K2H H7 CAP H8 107.645 1.50 +K2H CAR CAQ CAP 180.000 3.00 +K2H CAS CAR CAQ 180.000 3.00 +K2H NBA CAS CAR 125.775 3.00 +K2H NBA CAS NAT 110.072 2.56 +K2H CAR CAS NAT 124.153 3.00 +K2H CAZ CAU NAT 106.014 1.50 +K2H CAZ CAU NAV 126.474 1.50 +K2H NAT CAU NAV 127.512 2.85 +K2H NAX CAW NAV 129.240 1.50 +K2H NAX CAW H9 115.348 1.50 +K2H NAV CAW H9 115.412 1.50 +K2H NBB CAY NAX 118.837 1.50 +K2H NBB CAY CAZ 123.758 1.50 +K2H NAX CAY CAZ 117.405 1.50 +K2H CAY CAZ NBA 133.345 1.50 +K2H CAY CAZ CAU 117.079 1.50 +K2H NBA CAZ CAU 109.576 1.50 +K2H NAO CBC H10 109.517 1.50 +K2H NAO CBC H11 109.517 1.50 +K2H NAO CBC H12 109.517 1.50 +K2H H10 CBC H11 109.430 1.62 +K2H H10 CBC H12 109.430 1.62 +K2H H11 CBC H12 109.430 1.62 +K2H CBF CBD OBE 111.671 3.00 +K2H CBF CBD CAM 102.511 1.50 +K2H CBF CBD H13 110.454 1.85 +K2H OBE CBD CAM 110.821 3.00 +K2H OBE CBD H13 110.541 2.08 +K2H CAM CBD H13 110.726 2.46 +K2H OBG CBF CBD 112.677 3.00 +K2H OBG CBF CAK 110.814 3.00 +K2H OBG CBF H14 110.904 1.50 +K2H CBD CBF CAK 101.406 1.50 +K2H CBD CBF H14 110.788 1.91 +K2H CAK CBF H14 110.342 1.91 +K2H C6 N1 C2 118.603 1.50 +K2H C4 N3 C2 111.101 1.50 +K2H C6 N6 H15 119.818 3.00 +K2H C6 N6 H16 119.818 3.00 +K2H H15 N6 H16 120.363 3.00 +K2H C5 N7 C8 103.906 1.50 +K2H CAN NAO CBC 110.735 1.79 +K2H CAN NAO CAP 114.399 3.00 +K2H CBC NAO CAP 112.451 3.00 +K2H CAS NAT CAU 107.653 2.57 +K2H CAS NAT H18 125.745 3.00 +K2H CAU NAT H18 126.601 3.00 +K2H CAW NAV CAU 111.169 1.50 +K2H CAY NAX CAW 118.633 1.50 +K2H CAZ NBA CAS 106.685 3.00 +K2H CAY NBB H20 119.818 3.00 +K2H CAY NBB H21 119.818 3.00 +K2H H20 NBB H21 120.363 3.00 +K2H CAK OAL CAM 109.526 3.00 +K2H CBD OBE H22 109.389 3.00 +K2H CBF OBG H23 109.217 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -258,43 +319,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -K2H const_sp2_sp2_1 N3 C2 N1 C6 0.000 5.0 2 -K2H const_49 N1 C2 N3 C4 0.000 10.0 2 -K2H other_tor_3 CAP CAQ CAR CAS 180.000 10.0 1 -K2H other_tor_1 CAQ CAR CAS NBA 90.000 10.0 1 -K2H const_53 CAR CAS NAT CAU 180.000 10.0 2 -K2H const_24 CAR CAS NBA CAZ 180.000 10.0 2 -K2H const_28 NAT CAU CAZ CAY 180.000 10.0 2 -K2H const_31 CAZ CAU NAT CAS 0.000 10.0 2 -K2H const_55 CAZ CAU NAV CAW 0.000 10.0 2 -K2H const_43 NAX CAW NAV CAU 0.000 10.0 2 -K2H const_41 NAV CAW NAX CAY 0.000 10.0 2 -K2H const_38 NBB CAY CAZ NBA 0.000 10.0 2 -K2H const_40 NBB CAY NAX CAW 180.000 10.0 2 -K2H sp2_sp2_7 NAX CAY NBB H20 0.000 5.0 2 -K2H const_26 CAY CAZ NBA CAS 180.000 10.0 2 -K2H sp3_sp3_55 H10 CBC NAO CAN 180.000 10.0 3 -K2H sp3_sp3_14 OBE CBD CBF OBG -60.000 10.0 3 -K2H sp3_sp3_34 CBF CBD OBE H22 180.000 10.0 3 -K2H sp3_sp3_31 CBD CBF OBG H23 180.000 10.0 3 -K2H const_sp2_sp2_9 N9 C4 C5 N7 0.000 5.0 2 -K2H const_13 C5 C4 N3 C2 0.000 10.0 2 -K2H const_45 C5 C4 N9 C8 0.000 10.0 2 -K2H const_16 C6 C5 N7 C8 180.000 10.0 2 -K2H const_sp2_sp2_8 N7 C5 C6 N6 0.000 5.0 2 -K2H const_sp2_sp2_4 N6 C6 N1 C2 180.000 5.0 2 -K2H sp2_sp2_1 C5 C6 N6 H15 180.000 5.0 2 -K2H const_19 N7 C8 N9 C4 0.000 10.0 2 -K2H sp2_sp3_1 C8 N9 CAK CBF 150.000 10.0 6 -K2H const_17 N9 C8 N7 C5 0.000 10.0 2 -K2H sp3_sp3_5 N9 CAK CBF OBG 60.000 10.0 3 -K2H sp3_sp3_37 CBF CAK OAL CAM 180.000 10.0 3 -K2H sp3_sp3_23 CAN CAM CBD OBE 60.000 10.0 3 -K2H sp3_sp3_29 CAN CAM OAL CAK 180.000 10.0 3 -K2H sp3_sp3_40 CBD CAM CAN NAO 180.000 10.0 3 -K2H sp3_sp3_49 CAM CAN NAO CBC 180.000 10.0 3 -K2H sp3_sp3_67 CAR CAQ CAP NAO 180.000 10.0 3 -K2H sp3_sp3_61 CAQ CAP NAO CAN 180.000 10.0 3 +K2H const_0 N3 C2 N1 C6 0.000 0.0 1 +K2H const_1 N1 C2 N3 C4 0.000 0.0 1 +K2H const_2 CAR CAS NAT CAU 180.000 0.0 1 +K2H const_3 CAR CAS NBA CAZ 180.000 0.0 1 +K2H const_4 NAT CAU CAZ CAY 180.000 0.0 1 +K2H const_5 CAZ CAU NAT CAS 0.000 0.0 1 +K2H const_6 CAZ CAU NAV CAW 0.000 0.0 1 +K2H const_7 NAX CAW NAV CAU 0.000 0.0 1 +K2H const_8 NAV CAW NAX CAY 0.000 0.0 1 +K2H const_9 NBB CAY CAZ NBA 0.000 0.0 1 +K2H const_10 NBB CAY NAX CAW 180.000 0.0 1 +K2H sp2_sp2_1 NAX CAY NBB H20 0.000 5.0 2 +K2H const_11 CAY CAZ NBA CAS 180.000 0.0 1 +K2H sp3_sp3_1 H10 CBC NAO CAN -60.000 10.0 3 +K2H sp3_sp3_2 OBE CBD CBF OBG -60.000 10.0 3 +K2H sp3_sp3_3 CBF CBD OBE H22 180.000 10.0 3 +K2H sp3_sp3_4 CBD CBF OBG H23 180.000 10.0 3 +K2H const_12 N9 C4 C5 N7 0.000 0.0 1 +K2H const_13 C5 C4 N3 C2 0.000 0.0 1 +K2H const_14 C5 C4 N9 C8 0.000 0.0 1 +K2H const_15 C6 C5 N7 C8 180.000 0.0 1 +K2H const_16 N7 C5 C6 N6 0.000 0.0 1 +K2H const_17 N6 C6 N1 C2 180.000 0.0 1 +K2H sp2_sp2_2 C5 C6 N6 H15 180.000 5.0 2 +K2H const_18 N7 C8 N9 C4 0.000 0.0 1 +K2H sp2_sp3_1 C8 N9 CAK CBF 150.000 20.0 6 +K2H const_19 N9 C8 N7 C5 0.000 0.0 1 +K2H sp3_sp3_5 N9 CAK CBF OBG 60.000 10.0 3 +K2H sp3_sp3_6 CBF CAK OAL CAM 180.000 10.0 3 +K2H sp3_sp3_7 CAN CAM CBD OBE 60.000 10.0 3 +K2H sp3_sp3_8 CAN CAM OAL CAK 180.000 10.0 3 +K2H sp3_sp3_9 CBD CAM CAN NAO 180.000 10.0 3 +K2H sp3_sp3_10 CAM CAN NAO CBC 180.000 10.0 3 +K2H sp3_sp3_11 CAQ CAP NAO CAN 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -303,68 +362,116 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -K2H chir_1 CAK OAL N9 CBF negative -K2H chir_2 CAM OAL CBD CAN negative -K2H chir_3 CBD OBE CAM CBF positive -K2H chir_4 CBF OBG CAK CBD negative -K2H chir_5 NAO CAN CAP CBC positive +K2H chir_1 CAK OAL N9 CBF negative +K2H chir_2 CAM OAL CBD CAN negative +K2H chir_3 CBD OBE CAM CBF positive +K2H chir_4 CBF OBG CAK CBD negative +K2H chir_5 NAO CAN CAP CBC both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -K2H plan-1 C2 0.020 -K2H plan-1 C4 0.020 -K2H plan-1 C5 0.020 -K2H plan-1 C6 0.020 -K2H plan-1 C8 0.020 -K2H plan-1 CAK 0.020 -K2H plan-1 H1 0.020 -K2H plan-1 H2 0.020 -K2H plan-1 N1 0.020 -K2H plan-1 N3 0.020 -K2H plan-1 N6 0.020 -K2H plan-1 N7 0.020 -K2H plan-1 N9 0.020 -K2H plan-2 CAR 0.020 -K2H plan-2 CAS 0.020 -K2H plan-2 CAU 0.020 -K2H plan-2 CAW 0.020 -K2H plan-2 CAY 0.020 -K2H plan-2 CAZ 0.020 -K2H plan-2 H18 0.020 -K2H plan-2 H9 0.020 -K2H plan-2 NAT 0.020 -K2H plan-2 NAV 0.020 -K2H plan-2 NAX 0.020 -K2H plan-2 NBA 0.020 -K2H plan-2 NBB 0.020 -K2H plan-3 C6 0.020 -K2H plan-3 H15 0.020 -K2H plan-3 H16 0.020 -K2H plan-3 N6 0.020 -K2H plan-4 CAY 0.020 -K2H plan-4 H20 0.020 -K2H plan-4 H21 0.020 -K2H plan-4 NBB 0.020 +K2H plan-1 C2 0.020 +K2H plan-1 C4 0.020 +K2H plan-1 C5 0.020 +K2H plan-1 C6 0.020 +K2H plan-1 H1 0.020 +K2H plan-1 N1 0.020 +K2H plan-1 N3 0.020 +K2H plan-1 N6 0.020 +K2H plan-1 N7 0.020 +K2H plan-1 N9 0.020 +K2H plan-2 CAR 0.020 +K2H plan-2 CAS 0.020 +K2H plan-2 CAU 0.020 +K2H plan-2 CAY 0.020 +K2H plan-2 CAZ 0.020 +K2H plan-2 H18 0.020 +K2H plan-2 NAT 0.020 +K2H plan-2 NAV 0.020 +K2H plan-2 NBA 0.020 +K2H plan-3 CAU 0.020 +K2H plan-3 CAW 0.020 +K2H plan-3 CAY 0.020 +K2H plan-3 CAZ 0.020 +K2H plan-3 H9 0.020 +K2H plan-3 NAT 0.020 +K2H plan-3 NAV 0.020 +K2H plan-3 NAX 0.020 +K2H plan-3 NBA 0.020 +K2H plan-3 NBB 0.020 +K2H plan-4 C4 0.020 +K2H plan-4 C5 0.020 +K2H plan-4 C6 0.020 +K2H plan-4 C8 0.020 +K2H plan-4 CAK 0.020 +K2H plan-4 H2 0.020 +K2H plan-4 N3 0.020 +K2H plan-4 N7 0.020 +K2H plan-4 N9 0.020 +K2H plan-5 C6 0.020 +K2H plan-5 H15 0.020 +K2H plan-5 H16 0.020 +K2H plan-5 N6 0.020 +K2H plan-6 CAY 0.020 +K2H plan-6 H20 0.020 +K2H plan-6 H21 0.020 +K2H plan-6 NBB 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +K2H ring-1 C2 YES +K2H ring-1 C4 YES +K2H ring-1 C5 YES +K2H ring-1 C6 YES +K2H ring-1 N1 YES +K2H ring-1 N3 YES +K2H ring-2 CAS YES +K2H ring-2 CAU YES +K2H ring-2 CAZ YES +K2H ring-2 NAT YES +K2H ring-2 NBA YES +K2H ring-3 CAU YES +K2H ring-3 CAW YES +K2H ring-3 CAY YES +K2H ring-3 CAZ YES +K2H ring-3 NAV YES +K2H ring-3 NAX YES +K2H ring-4 CAK NO +K2H ring-4 CAM NO +K2H ring-4 CBD NO +K2H ring-4 CBF NO +K2H ring-4 OAL NO +K2H ring-5 C4 YES +K2H ring-5 C5 YES +K2H ring-5 N9 YES +K2H ring-5 C8 YES +K2H ring-5 N7 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -K2H InChI InChI 1.03 InChI=1S/C19H21N11O3/c1-29(4-2-3-10-27-11-15(20)22-6-24-17(11)28-10)5-9-13(31)14(32)19(33-9)30-8-26-12-16(21)23-7-25-18(12)30/h6-9,13-14,19,31-32H,4-5H2,1H3,(H2,21,23,25)(H3,20,22,24,27,28)/t9-,13-,14-,19-/m1/s1 -K2H InChIKey InChI 1.03 MNFDLXSVTTXDGC-NBKUUXFISA-N -K2H SMILES_CANONICAL CACTVS 3.385 CN(CC#Cc1[nH]c2ncnc(N)c2n1)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45 -K2H SMILES CACTVS 3.385 CN(CC#Cc1[nH]c2ncnc(N)c2n1)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45 -K2H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CN(CC#Cc1[nH]c2c(n1)c(ncn2)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O -K2H SMILES "OpenEye OEToolkits" 2.0.7 CN(CC#Cc1[nH]c2c(n1)c(ncn2)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O +K2H InChI InChI 1.03 "InChI=1S/C19H21N11O3/c1-29(4-2-3-10-27-11-15(20)22-6-24-17(11)28-10)5-9-13(31)14(32)19(33-9)30-8-26-12-16(21)23-7-25-18(12)30/h6-9,13-14,19,31-32H,4-5H2,1H3,(H2,21,23,25)(H3,20,22,24,27,28)/t9-,13-,14-,19-/m1/s1" +K2H InChIKey InChI 1.03 MNFDLXSVTTXDGC-NBKUUXFISA-N +K2H SMILES_CANONICAL CACTVS 3.385 "CN(CC#Cc1[nH]c2ncnc(N)c2n1)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45" +K2H SMILES CACTVS 3.385 "CN(CC#Cc1[nH]c2ncnc(N)c2n1)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45" +K2H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(CC#Cc1[nH]c2c(n1)c(ncn2)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O" +K2H SMILES "OpenEye OEToolkits" 2.0.7 "CN(CC#Cc1[nH]c2c(n1)c(ncn2)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -K2H acedrg 243 "dictionary generator" -K2H acedrg_database 11 "data source" -K2H rdkit 2017.03.2 "Chemoinformatics tool" -K2H refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +K2H acedrg 326 "dictionary generator" +K2H acedrg_database 12 "data source" +K2H rdkit 2023.03.3 "Chemoinformatics tool" +K2H servalcat 0.4.120 'optimization tool' diff --git a/k/K2K.cif b/k/K2K.cif index 59efad4a2..6521e5f16 100644 --- a/k/K2K.cif +++ b/k/K2K.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,141 +7,202 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -K2K K2K (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[4-(6-azanyl-9~{H}-purin-8-yl)but-3-ynylamino]methyl]oxolane-3,4-diol NON-POLYMER 54 33 . -# +K2K K2K "(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[4-(6-azanyl-9~{H}-purin-8-yl)but-3-ynylamino]methyl]oxolane-3,4-diol" NON-POLYMER 54 33 . + data_comp_K2K -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -K2K C2 C CR16 0 20.195 7.033 9.842 -K2K C4 C CR56 0 18.336 7.625 8.806 -K2K C5 C CR56 0 18.258 6.420 8.135 -K2K C6 C CR6 0 19.277 5.475 8.386 -K2K N9 N NT 0 17.254 8.359 8.396 -K2K C8 C CR15 0 16.564 7.566 7.504 -K2K CAK C CH1 0 16.919 9.715 8.854 -K2K CAL C CH1 0 16.260 10.613 7.806 -K2K CAM C CH1 0 14.772 10.443 8.129 -K2K CAN C CH1 0 14.803 10.327 9.648 -K2K CAP C CH2 0 13.623 9.602 10.268 -K2K CAR C CH2 0 13.545 10.433 12.586 -K2K CAS C CH2 0 14.311 10.315 13.883 -K2K CAT C CSP 0 15.762 10.472 13.656 -K2K CAU C CSP 0 16.904 10.487 13.282 -K2K CAV C CR5 0 18.243 10.450 12.795 -K2K CAX C CR56 0 20.398 9.999 12.644 -K2K CAZ C CR16 0 22.491 9.913 11.929 -K2K CBB C CR6 0 20.997 11.108 10.614 -K2K CBC C CR56 0 20.004 10.771 11.561 -K2K N1 N NRD6 0 20.253 5.821 9.265 -K2K N3 N NRD6 0 19.288 7.998 9.682 -K2K N6 N NH2 0 19.329 4.276 7.813 -K2K N7 N NRD5 0 17.136 6.399 7.316 -K2K NAQ N NT1 0 13.848 9.315 11.688 -K2K NAW N NR5 0 19.278 9.813 13.401 -K2K NAY N NRD6 0 21.641 9.536 12.885 -K2K NBA N NRD6 0 22.258 10.653 10.833 -K2K NBD N NRD5 0 18.646 11.047 11.669 -K2K NBE N NH2 0 20.762 11.840 9.529 -K2K OAO O O2 0 16.015 9.594 9.931 -K2K OBF O OH1 0 13.988 11.557 7.719 -K2K OBG O OH1 0 16.697 11.948 7.940 -K2K H1 H H 0 20.895 7.229 10.446 -K2K H2 H H 0 15.774 7.824 7.063 -K2K H3 H H 0 17.740 10.156 9.168 -K2K H4 H H 0 16.456 10.286 6.889 -K2K H5 H H 0 14.420 9.610 7.724 -K2K H6 H H 0 14.874 11.232 10.039 -K2K H7 H H 0 13.479 8.759 9.785 -K2K H8 H H 0 12.819 10.156 10.168 -K2K H9 H H 0 13.777 11.281 12.151 -K2K H10 H H 0 12.583 10.446 12.778 -K2K H11 H H 0 14.132 9.430 14.288 -K2K H12 H H 0 13.997 11.011 14.511 -K2K H13 H H 0 23.383 9.620 12.039 -K2K H14 H H 0 19.516 3.570 8.298 -K2K H15 H H 0 19.177 4.199 6.952 -K2K H16 H H 0 13.318 8.624 11.912 -K2K H18 H H 0 19.231 9.358 14.153 -K2K H20 H H 0 20.354 12.613 9.606 -K2K H21 H H 0 21.016 11.547 8.743 -K2K H22 H H 0 13.175 11.403 7.908 -K2K H23 H H 0 16.426 12.398 7.272 +K2K C2 C1 C CR16 0 -5.925 -2.504 0.609 +K2K C4 C2 C CR56 0 -4.514 -0.885 0.115 +K2K C5 C3 C CR56 0 -4.788 -0.991 -1.236 +K2K C6 C4 C CR6 0 -5.726 -1.962 -1.634 +K2K N9 N1 N NH0 0 -3.583 0.120 0.233 +K2K C8 C5 C CR15 0 -3.348 0.560 -1.046 +K2K CAK C6 C CH1 0 -2.986 0.589 1.486 +K2K CAL C7 C CH1 0 -1.697 -0.147 1.854 +K2K CAM C8 C CH1 0 -0.948 0.902 2.695 +K2K CAN C9 C CH1 0 -1.456 2.250 2.151 +K2K CAP C10 C CH2 0 -0.492 3.067 1.317 +K2K CAR C11 C CH2 0 0.395 3.317 -1.032 +K2K CAS C12 C CH2 0 1.899 3.547 -1.016 +K2K CAT C13 C CSP 0 2.656 2.293 -1.000 +K2K CAU C14 C CSP 0 3.293 1.281 -0.967 +K2K CAV C15 C CR5 0 4.079 0.097 -0.906 +K2K CAX C16 C CR56 0 4.692 -1.970 -0.440 +K2K CAZ C17 C CR16 0 5.863 -3.835 -0.300 +K2K CBB C18 C CR6 0 6.873 -2.062 -1.399 +K2K CBC C19 C CR56 0 5.703 -1.326 -1.131 +K2K N1 N2 N N20 0 -6.288 -2.719 -0.660 +K2K N3 N3 N N20 0 -5.058 -1.623 1.097 +K2K N6 N4 N NH2 0 -6.083 -2.170 -2.902 +K2K N7 N5 N N20 0 -4.045 -0.070 -1.960 +K2K NAQ N6 N N31 0 -0.056 2.402 0.051 +K2K NAW N7 N NH1 0 3.684 -1.057 -0.309 +K2K NAY N8 N N20 0 4.713 -3.240 0.008 +K2K NBA N9 N N20 0 6.920 -3.344 -0.958 +K2K NBD N10 N N20 0 5.311 -0.037 -1.416 +K2K NBE N11 N NH2 0 7.924 -1.568 -2.054 +K2K OAO O1 O O2 0 -2.621 1.956 1.348 +K2K OBF O2 O OH1 0 -1.234 0.774 4.085 +K2K OBG O3 O OH1 0 -1.975 -1.332 2.574 +K2K H1 H1 H H 0 -6.346 -3.058 1.250 +K2K H2 H2 H H 0 -2.745 1.253 -1.247 +K2K H3 H3 H H 0 -3.661 0.485 2.240 +K2K H4 H4 H H 0 -1.184 -0.354 1.032 +K2K H5 H5 H H 0 0.029 0.806 2.552 +K2K H6 H6 H H 0 -1.741 2.816 2.911 +K2K H7 H7 H H 0 0.301 3.262 1.861 +K2K H8 H8 H H 0 -0.928 3.922 1.108 +K2K H9 H9 H H 0 -0.059 4.184 -0.962 +K2K H10 H10 H H 0 0.149 2.931 -1.898 +K2K H11 H11 H H 0 2.134 4.075 -0.226 +K2K H12 H12 H H 0 2.152 4.061 -1.810 +K2K H13 H13 H H 0 5.946 -4.734 -0.015 +K2K H14 H14 H H 0 -6.675 -2.792 -3.100 +K2K H15 H15 H H 0 -5.725 -1.686 -3.545 +K2K H16 H16 H H 0 -0.752 1.900 -0.301 +K2K H18 H18 H H 0 2.910 -1.187 0.091 +K2K H20 H20 H H 0 8.635 -2.068 -2.196 +K2K H21 H21 H H 0 7.908 -0.737 -2.347 +K2K H22 H22 H H 0 -0.712 1.250 4.543 +K2K H23 H23 H H 0 -2.247 -1.938 2.057 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +K2K C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +K2K C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +K2K C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +K2K C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +K2K N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +K2K C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +K2K CAK C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +K2K CAL C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +K2K CAM C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +K2K CAN C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H){1|N<3>,1|O<2>,2|H<1>} +K2K CAP C(C[5]C[5]O[5]H)(NCH)(H)2 +K2K CAR C(CCHH)(NCH)(H)2 +K2K CAS C(CHHN)(CC)(H)2 +K2K CAT C(CC[5a])(CCHH) +K2K CAU C(C[5a]N[5a]2)(CC) +K2K CAV C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC){1|C<3>,1|N<2>} +K2K CAX C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<2>,1|H<1>,1|N<2>,1|N<3>} +K2K CAZ C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +K2K CBB C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +K2K CBC C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<2>,1|C<3>,1|H<1>} +K2K N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +K2K N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +K2K N6 N(C[6a]C[5a,6a]N[6a])(H)2 +K2K N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +K2K NAQ N(CC[5]HH)(CCHH)(H) +K2K NAW N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(H){2|C<3>} +K2K NAY N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|H<1>,1|N<2>,2|C<3>} +K2K NBA N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +K2K NBD N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,1|N<3>,2|N<2>} +K2K NBE N(C[6a]C[5a,6a]N[6a])(H)2 +K2K OAO O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +K2K OBF O(C[5]C[5]2H)(H) +K2K OBG O(C[5]C[5]2H)(H) +K2K H1 H(C[6a]N[6a]2) +K2K H2 H(C[5a]N[5a]2) +K2K H3 H(C[5]N[5a]C[5]O[5]) +K2K H4 H(C[5]C[5]2O) +K2K H5 H(C[5]C[5]2O) +K2K H6 H(C[5]C[5]O[5]C) +K2K H7 H(CC[5]HN) +K2K H8 H(CC[5]HN) +K2K H9 H(CCHN) +K2K H10 H(CCHN) +K2K H11 H(CCCH) +K2K H12 H(CCCH) +K2K H13 H(C[6a]N[6a]2) +K2K H14 H(NC[6a]H) +K2K H15 H(NC[6a]H) +K2K H16 H(NCC) +K2K H18 H(N[5a]C[5a,6a]C[5a]) +K2K H20 H(NC[6a]H) +K2K H21 H(NC[6a]H) +K2K H22 H(OC[5]) +K2K H23 H(OC[5]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -K2K C6 N6 SINGLE n 1.330 0.0100 1.330 0.0100 -K2K C8 N7 DOUBLE y 1.310 0.0100 1.310 0.0100 -K2K C5 N7 SINGLE y 1.388 0.0100 1.388 0.0100 -K2K C5 C6 DOUBLE y 1.408 0.0100 1.408 0.0100 -K2K C6 N1 SINGLE y 1.354 0.0100 1.354 0.0100 -K2K CAM OBF SINGLE n 1.422 0.0100 1.422 0.0100 -K2K N9 C8 SINGLE y 1.372 0.0200 1.372 0.0200 -K2K C4 C5 SINGLE y 1.381 0.0100 1.381 0.0100 -K2K CAL CAM SINGLE n 1.531 0.0100 1.531 0.0100 -K2K CAM CAN SINGLE n 1.528 0.0117 1.528 0.0117 -K2K CAL OBG SINGLE n 1.411 0.0100 1.411 0.0100 -K2K CAK CAL SINGLE n 1.525 0.0100 1.525 0.0100 -K2K C2 N1 DOUBLE y 1.339 0.0100 1.339 0.0100 -K2K C4 N9 SINGLE y 1.372 0.0100 1.372 0.0100 -K2K N9 CAK SINGLE n 1.458 0.0200 1.458 0.0200 -K2K C4 N3 DOUBLE y 1.343 0.0100 1.343 0.0100 -K2K C2 N3 SINGLE y 1.330 0.0100 1.330 0.0100 -K2K CAK OAO SINGLE n 1.409 0.0100 1.409 0.0100 -K2K CAN OAO SINGLE n 1.446 0.0100 1.446 0.0100 -K2K CAN CAP SINGLE n 1.516 0.0118 1.516 0.0118 -K2K CAP NAQ SINGLE n 1.464 0.0107 1.464 0.0107 -K2K CBB NBE SINGLE n 1.330 0.0100 1.330 0.0100 -K2K CAR NAQ SINGLE n 1.464 0.0107 1.464 0.0107 -K2K CBB NBA SINGLE y 1.354 0.0100 1.354 0.0100 -K2K CBB CBC DOUBLE y 1.409 0.0100 1.409 0.0100 -K2K CAZ NBA DOUBLE y 1.339 0.0100 1.339 0.0100 -K2K CBC NBD SINGLE y 1.391 0.0100 1.391 0.0100 -K2K CAV NBD DOUBLE y 1.333 0.0200 1.333 0.0200 -K2K CAX CBC SINGLE y 1.385 0.0100 1.385 0.0100 -K2K CAR CAS SINGLE n 1.511 0.0184 1.511 0.0184 -K2K CAZ NAY SINGLE y 1.330 0.0100 1.330 0.0100 -K2K CAU CAV SINGLE n 1.425 0.0114 1.425 0.0114 -K2K CAV NAW SINGLE y 1.353 0.0152 1.353 0.0152 -K2K CAX NAY DOUBLE y 1.345 0.0100 1.345 0.0100 -K2K CAX NAW SINGLE y 1.364 0.0100 1.364 0.0100 -K2K CAT CAU TRIPLE n 1.192 0.0100 1.192 0.0100 -K2K CAS CAT SINGLE n 1.468 0.0104 1.468 0.0104 -K2K C2 H1 SINGLE n 1.082 0.0130 0.945 0.0200 -K2K C8 H2 SINGLE n 1.082 0.0130 0.942 0.0170 -K2K CAK H3 SINGLE n 1.089 0.0100 0.984 0.0200 -K2K CAL H4 SINGLE n 1.089 0.0100 0.994 0.0200 -K2K CAM H5 SINGLE n 1.089 0.0100 0.992 0.0200 -K2K CAN H6 SINGLE n 1.089 0.0100 0.988 0.0100 -K2K CAP H7 SINGLE n 1.089 0.0100 0.982 0.0100 -K2K CAP H8 SINGLE n 1.089 0.0100 0.982 0.0100 -K2K CAR H9 SINGLE n 1.089 0.0100 0.981 0.0150 -K2K CAR H10 SINGLE n 1.089 0.0100 0.981 0.0150 -K2K CAS H11 SINGLE n 1.089 0.0100 0.983 0.0183 -K2K CAS H12 SINGLE n 1.089 0.0100 0.983 0.0183 -K2K CAZ H13 SINGLE n 1.082 0.0130 0.945 0.0200 -K2K N6 H14 SINGLE n 1.016 0.0100 0.877 0.0200 -K2K N6 H15 SINGLE n 1.016 0.0100 0.877 0.0200 -K2K NAQ H16 SINGLE n 1.036 0.0160 0.899 0.0200 -K2K NAW H18 SINGLE n 1.016 0.0100 0.880 0.0200 -K2K NBE H20 SINGLE n 1.016 0.0100 0.877 0.0200 -K2K NBE H21 SINGLE n 1.016 0.0100 0.877 0.0200 -K2K OBF H22 SINGLE n 0.970 0.0120 0.849 0.0200 -K2K OBG H23 SINGLE n 0.970 0.0120 0.849 0.0200 +K2K C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +K2K C8 N7 DOUBLE y 1.311 0.0100 1.311 0.0100 +K2K C5 N7 SINGLE y 1.388 0.0100 1.388 0.0100 +K2K C5 C6 DOUBLE y 1.407 0.0100 1.407 0.0100 +K2K C6 N1 SINGLE y 1.355 0.0106 1.355 0.0106 +K2K CAM OBF SINGLE n 1.422 0.0100 1.422 0.0100 +K2K N9 C8 SINGLE y 1.371 0.0100 1.371 0.0100 +K2K C4 C5 SINGLE y 1.382 0.0100 1.382 0.0100 +K2K CAL CAM SINGLE n 1.532 0.0103 1.532 0.0103 +K2K CAM CAN SINGLE n 1.527 0.0118 1.527 0.0118 +K2K CAL OBG SINGLE n 1.412 0.0100 1.412 0.0100 +K2K CAK CAL SINGLE n 1.528 0.0100 1.528 0.0100 +K2K C2 N1 DOUBLE y 1.338 0.0100 1.338 0.0100 +K2K C4 N9 SINGLE y 1.374 0.0101 1.374 0.0101 +K2K N9 CAK SINGLE n 1.462 0.0102 1.462 0.0102 +K2K C4 N3 DOUBLE y 1.344 0.0100 1.344 0.0100 +K2K C2 N3 SINGLE y 1.329 0.0100 1.329 0.0100 +K2K CAK OAO SINGLE n 1.423 0.0100 1.423 0.0100 +K2K CAN OAO SINGLE n 1.444 0.0100 1.444 0.0100 +K2K CAN CAP SINGLE n 1.504 0.0122 1.504 0.0122 +K2K CAP NAQ SINGLE n 1.465 0.0175 1.465 0.0175 +K2K CBB NBE SINGLE n 1.332 0.0107 1.332 0.0107 +K2K CAR NAQ SINGLE n 1.465 0.0174 1.465 0.0174 +K2K CBB NBA SINGLE y 1.355 0.0106 1.355 0.0106 +K2K CBB CBC DOUBLE y 1.408 0.0100 1.408 0.0100 +K2K CAZ NBA DOUBLE y 1.338 0.0100 1.338 0.0100 +K2K CBC NBD SINGLE y 1.381 0.0200 1.381 0.0200 +K2K CAV NBD DOUBLE y 1.342 0.0200 1.342 0.0200 +K2K CAX CBC SINGLE y 1.383 0.0100 1.383 0.0100 +K2K CAR CAS SINGLE n 1.520 0.0100 1.520 0.0100 +K2K CAZ NAY SINGLE y 1.332 0.0100 1.332 0.0100 +K2K CAU CAV SINGLE n 1.423 0.0103 1.423 0.0103 +K2K CAV NAW SINGLE y 1.356 0.0159 1.356 0.0159 +K2K CAX NAY DOUBLE y 1.347 0.0100 1.347 0.0100 +K2K CAX NAW SINGLE y 1.366 0.0100 1.366 0.0100 +K2K CAT CAU TRIPLE n 1.196 0.0100 1.196 0.0100 +K2K CAS CAT SINGLE n 1.464 0.0100 1.464 0.0100 +K2K C2 H1 SINGLE n 1.085 0.0150 0.946 0.0200 +K2K C8 H2 SINGLE n 1.085 0.0150 0.942 0.0168 +K2K CAK H3 SINGLE n 1.092 0.0100 1.016 0.0200 +K2K CAL H4 SINGLE n 1.092 0.0100 0.991 0.0200 +K2K CAM H5 SINGLE n 1.092 0.0100 0.991 0.0200 +K2K CAN H6 SINGLE n 1.092 0.0100 0.989 0.0200 +K2K CAP H7 SINGLE n 1.092 0.0100 0.981 0.0171 +K2K CAP H8 SINGLE n 1.092 0.0100 0.981 0.0171 +K2K CAR H9 SINGLE n 1.092 0.0100 0.980 0.0171 +K2K CAR H10 SINGLE n 1.092 0.0100 0.980 0.0171 +K2K CAS H11 SINGLE n 1.092 0.0100 0.979 0.0200 +K2K CAS H12 SINGLE n 1.092 0.0100 0.979 0.0200 +K2K CAZ H13 SINGLE n 1.085 0.0150 0.946 0.0200 +K2K N6 H14 SINGLE n 1.013 0.0120 0.880 0.0200 +K2K N6 H15 SINGLE n 1.013 0.0120 0.880 0.0200 +K2K NAQ H16 SINGLE n 1.018 0.0520 0.927 0.0200 +K2K NAW H18 SINGLE n 1.013 0.0120 0.881 0.0200 +K2K NBE H20 SINGLE n 1.013 0.0120 0.880 0.0200 +K2K NBE H21 SINGLE n 1.013 0.0120 0.880 0.0200 +K2K OBF H22 SINGLE n 0.972 0.0180 0.839 0.0200 +K2K OBG H23 SINGLE n 0.972 0.0180 0.839 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -150,104 +210,105 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -K2K N1 C2 N3 129.332 1.50 -K2K N1 C2 H1 115.313 1.50 -K2K N3 C2 H1 115.355 1.50 -K2K C5 C4 N9 107.666 1.69 -K2K C5 C4 N3 126.489 1.50 -K2K N9 C4 N3 125.845 1.50 -K2K N7 C5 C6 132.145 1.50 -K2K N7 C5 C4 110.588 1.50 -K2K C6 C5 C4 117.267 1.50 -K2K N6 C6 C5 123.792 1.50 -K2K N6 C6 N1 118.799 1.50 -K2K C5 C6 N1 117.409 1.50 -K2K C8 N9 C4 107.594 1.50 -K2K C8 N9 CAK 126.078 2.46 -K2K C4 N9 CAK 125.158 1.54 -K2K N7 C8 N9 112.130 1.94 -K2K N7 C8 H2 123.170 1.50 -K2K N9 C8 H2 124.701 2.19 -K2K CAL CAK N9 113.752 2.20 -K2K CAL CAK OAO 106.047 1.50 -K2K CAL CAK H3 109.015 1.50 -K2K N9 CAK OAO 108.167 1.51 -K2K N9 CAK H3 109.246 1.50 -K2K OAO CAK H3 109.807 1.50 -K2K CAM CAL OBG 112.782 2.45 -K2K CAM CAL CAK 101.239 1.50 -K2K CAM CAL H4 110.596 1.51 -K2K OBG CAL CAK 111.715 2.69 -K2K OBG CAL H4 110.448 1.97 -K2K CAK CAL H4 110.636 1.70 -K2K OBF CAM CAL 111.581 2.83 -K2K OBF CAM CAN 110.985 2.41 -K2K OBF CAM H5 110.380 1.67 -K2K CAL CAM CAN 102.352 1.50 -K2K CAL CAM H5 110.504 1.75 -K2K CAN CAM H5 110.624 1.81 -K2K CAM CAN OAO 105.508 1.50 -K2K CAM CAN CAP 115.298 1.50 -K2K CAM CAN H6 109.143 1.50 -K2K OAO CAN CAP 108.989 1.51 -K2K OAO CAN H6 109.115 1.50 -K2K CAP CAN H6 109.467 1.50 -K2K CAN CAP NAQ 110.786 2.77 -K2K CAN CAP H7 109.022 1.50 -K2K CAN CAP H8 109.022 1.50 -K2K NAQ CAP H7 109.389 1.50 -K2K NAQ CAP H8 109.389 1.50 -K2K H7 CAP H8 108.479 1.50 -K2K NAQ CAR CAS 111.188 1.60 -K2K NAQ CAR H9 109.402 1.50 -K2K NAQ CAR H10 109.402 1.50 -K2K CAS CAR H9 109.223 1.50 -K2K CAS CAR H10 109.223 1.50 -K2K H9 CAR H10 107.877 1.50 -K2K CAR CAS CAT 110.326 2.62 -K2K CAR CAS H11 109.147 1.50 -K2K CAR CAS H12 109.147 1.50 -K2K CAT CAS H11 108.676 3.00 -K2K CAT CAS H12 108.676 3.00 -K2K H11 CAS H12 107.947 1.50 -K2K CAU CAT CAS 176.661 1.84 -K2K CAV CAU CAT 177.524 1.50 -K2K NBD CAV CAU 124.257 1.64 -K2K NBD CAV NAW 110.379 1.50 -K2K CAU CAV NAW 125.364 1.50 -K2K CBC CAX NAY 126.501 1.50 -K2K CBC CAX NAW 106.201 1.50 -K2K NAY CAX NAW 127.297 1.65 -K2K NBA CAZ NAY 129.326 1.50 -K2K NBA CAZ H13 115.316 1.50 -K2K NAY CAZ H13 115.358 1.50 -K2K NBE CBB NBA 118.802 1.50 -K2K NBE CBB CBC 123.795 1.50 -K2K NBA CBB CBC 117.402 1.50 -K2K CBB CBC NBD 133.236 1.50 -K2K CBB CBC CAX 117.045 1.50 -K2K NBD CBC CAX 109.720 1.50 -K2K C6 N1 C2 118.521 1.50 -K2K C4 N3 C2 110.982 1.50 -K2K C6 N6 H14 119.723 1.50 -K2K C6 N6 H15 119.723 1.50 -K2K H14 N6 H15 120.554 1.88 -K2K C8 N7 C5 103.927 1.50 -K2K CAP NAQ CAR 113.435 1.56 -K2K CAP NAQ H16 107.704 3.00 -K2K CAR NAQ H16 108.280 3.00 -K2K CAV NAW CAX 107.744 1.55 -K2K CAV NAW H18 125.985 2.22 -K2K CAX NAW H18 126.271 2.07 -K2K CAZ NAY CAX 111.211 1.50 -K2K CBB NBA CAZ 118.515 1.50 -K2K CBC NBD CAV 105.956 1.50 -K2K CBB NBE H20 119.723 1.50 -K2K CBB NBE H21 119.723 1.50 -K2K H20 NBE H21 120.554 1.88 -K2K CAK OAO CAN 109.426 1.50 -K2K CAM OBF H22 108.744 3.00 -K2K CAL OBG H23 109.103 2.13 +K2K N1 C2 N3 129.210 1.50 +K2K N1 C2 H1 115.363 1.50 +K2K N3 C2 H1 115.427 1.50 +K2K C5 C4 N9 105.797 1.50 +K2K C5 C4 N3 126.355 1.50 +K2K N9 C4 N3 127.848 1.50 +K2K N7 C5 C6 131.998 1.50 +K2K N7 C5 C4 110.646 1.50 +K2K C6 C5 C4 117.356 1.50 +K2K N6 C6 C5 123.773 1.50 +K2K N6 C6 N1 118.852 1.50 +K2K C5 C6 N1 117.375 1.50 +K2K C8 N9 C4 105.958 1.50 +K2K C8 N9 CAK 127.072 3.00 +K2K C4 N9 CAK 126.969 2.94 +K2K N7 C8 N9 113.692 1.50 +K2K N7 C8 H2 123.359 1.50 +K2K N9 C8 H2 122.949 1.50 +K2K CAL CAK N9 113.380 2.77 +K2K CAL CAK OAO 106.114 1.65 +K2K CAL CAK H3 109.222 1.50 +K2K N9 CAK OAO 108.577 1.50 +K2K N9 CAK H3 109.411 1.50 +K2K OAO CAK H3 109.833 2.53 +K2K CAM CAL OBG 112.677 3.00 +K2K CAM CAL CAK 101.406 1.50 +K2K CAM CAL H4 110.788 1.91 +K2K OBG CAL CAK 110.814 3.00 +K2K OBG CAL H4 110.904 1.50 +K2K CAK CAL H4 110.342 1.91 +K2K OBF CAM CAL 111.671 3.00 +K2K OBF CAM CAN 110.821 3.00 +K2K OBF CAM H5 110.541 2.08 +K2K CAL CAM CAN 102.511 1.50 +K2K CAL CAM H5 110.454 1.85 +K2K CAN CAM H5 110.726 2.46 +K2K CAM CAN OAO 105.543 1.50 +K2K CAM CAN CAP 115.315 1.50 +K2K CAM CAN H6 109.150 1.50 +K2K OAO CAN CAP 108.990 2.06 +K2K OAO CAN H6 109.056 2.47 +K2K CAP CAN H6 108.985 3.00 +K2K CAN CAP NAQ 110.715 3.00 +K2K CAN CAP H7 108.953 1.50 +K2K CAN CAP H8 108.953 1.50 +K2K NAQ CAP H7 109.396 1.50 +K2K NAQ CAP H8 109.396 1.50 +K2K H7 CAP H8 108.343 1.50 +K2K NAQ CAR CAS 110.965 1.83 +K2K NAQ CAR H9 109.462 1.50 +K2K NAQ CAR H10 109.462 1.50 +K2K CAS CAR H9 108.933 1.50 +K2K CAS CAR H10 108.933 1.50 +K2K H9 CAR H10 107.932 1.94 +K2K CAR CAS CAT 111.766 1.50 +K2K CAR CAS H11 109.061 1.50 +K2K CAR CAS H12 109.061 1.50 +K2K CAT CAS H11 109.104 3.00 +K2K CAT CAS H12 109.104 3.00 +K2K H11 CAS H12 107.997 1.50 +K2K CAU CAT CAS 180.000 3.00 +K2K CAV CAU CAT 180.000 3.00 +K2K NBD CAV CAU 125.775 3.00 +K2K NBD CAV NAW 110.072 2.56 +K2K CAU CAV NAW 124.153 3.00 +K2K CBC CAX NAY 126.474 1.50 +K2K CBC CAX NAW 106.014 1.50 +K2K NAY CAX NAW 127.512 2.85 +K2K NBA CAZ NAY 129.240 1.50 +K2K NBA CAZ H13 115.348 1.50 +K2K NAY CAZ H13 115.412 1.50 +K2K NBE CBB NBA 118.837 1.50 +K2K NBE CBB CBC 123.758 1.50 +K2K NBA CBB CBC 117.405 1.50 +K2K CBB CBC NBD 133.345 1.50 +K2K CBB CBC CAX 117.079 1.50 +K2K NBD CBC CAX 109.576 1.50 +K2K C6 N1 C2 118.603 1.50 +K2K C4 N3 C2 111.101 1.50 +K2K C6 N6 H14 119.818 3.00 +K2K C6 N6 H15 119.818 3.00 +K2K H14 N6 H15 120.363 3.00 +K2K C8 N7 C5 103.906 1.50 +K2K CAP NAQ CAR 111.959 1.50 +K2K CAP NAQ H16 107.412 3.00 +K2K CAR NAQ H16 108.653 3.00 +K2K CAV NAW CAX 107.653 2.57 +K2K CAV NAW H18 125.745 3.00 +K2K CAX NAW H18 126.601 3.00 +K2K CAZ NAY CAX 111.169 1.50 +K2K CBB NBA CAZ 118.633 1.50 +K2K CBC NBD CAV 106.685 3.00 +K2K CBB NBE H20 119.818 3.00 +K2K CBB NBE H21 119.818 3.00 +K2K H20 NBE H21 120.363 3.00 +K2K CAK OAO CAN 109.526 3.00 +K2K CAM OBF H22 109.389 3.00 +K2K CAL OBG H23 109.217 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -258,43 +319,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -K2K const_sp2_sp2_1 N3 C2 N1 C6 0.000 5.0 2 -K2K const_49 N1 C2 N3 C4 0.000 10.0 2 -K2K sp3_sp3_50 CAN CAP NAQ CAR -60.000 10.0 3 -K2K sp3_sp3_61 NAQ CAR CAS CAT 180.000 10.0 3 -K2K sp3_sp3_55 CAS CAR NAQ CAP 180.000 10.0 3 -K2K sp3_sp3_70 CAU CAT CAS CAR 180.000 10.0 3 -K2K other_tor_3 CAS CAT CAU CAV 180.000 10.0 1 -K2K other_tor_1 CAT CAU CAV NBD 90.000 10.0 1 -K2K const_53 CAU CAV NAW CAX 180.000 10.0 2 -K2K const_24 CAU CAV NBD CBC 180.000 10.0 2 -K2K const_27 NAY CAX CBC CBB 0.000 10.0 2 -K2K const_31 CBC CAX NAW CAV 0.000 10.0 2 -K2K const_55 CBC CAX NAY CAZ 0.000 10.0 2 -K2K const_43 NBA CAZ NAY CAX 0.000 10.0 2 -K2K const_41 NAY CAZ NBA CBB 0.000 10.0 2 -K2K const_38 NBE CBB CBC NBD 0.000 10.0 2 -K2K const_40 NBE CBB NBA CAZ 180.000 10.0 2 -K2K sp2_sp2_7 NBA CBB NBE H20 0.000 5.0 2 -K2K const_26 CBB CBC NBD CAV 180.000 10.0 2 -K2K const_sp2_sp2_9 N9 C4 C5 N7 0.000 5.0 2 -K2K const_13 C5 C4 N3 C2 0.000 10.0 2 -K2K const_45 C5 C4 N9 C8 0.000 10.0 2 -K2K const_16 C6 C5 N7 C8 180.000 10.0 2 -K2K const_sp2_sp2_8 N7 C5 C6 N6 0.000 5.0 2 -K2K const_sp2_sp2_4 N6 C6 N1 C2 180.000 5.0 2 -K2K sp2_sp2_1 C5 C6 N6 H14 180.000 5.0 2 -K2K const_19 N7 C8 N9 C4 0.000 10.0 2 -K2K sp2_sp3_1 C8 N9 CAK CAL 150.000 10.0 6 -K2K const_17 N9 C8 N7 C5 0.000 10.0 2 -K2K sp3_sp3_37 CAL CAK OAO CAN 180.000 10.0 3 -K2K sp3_sp3_5 N9 CAK CAL OBG 60.000 10.0 3 -K2K sp3_sp3_34 CAM CAL OBG H23 180.000 10.0 3 -K2K sp3_sp3_14 OBG CAL CAM OBF -60.000 10.0 3 -K2K sp3_sp3_31 CAL CAM OBF H22 180.000 10.0 3 -K2K sp3_sp3_23 OBF CAM CAN CAP 60.000 10.0 3 -K2K sp3_sp3_40 CAM CAN CAP NAQ 180.000 10.0 3 -K2K sp3_sp3_29 CAP CAN OAO CAK 180.000 10.0 3 +K2K const_0 N3 C2 N1 C6 0.000 0.0 1 +K2K const_1 N1 C2 N3 C4 0.000 0.0 1 +K2K sp3_sp3_1 CAN CAP NAQ CAR -60.000 10.0 3 +K2K sp3_sp3_2 NAQ CAR CAS CAT 180.000 10.0 3 +K2K sp3_sp3_3 CAS CAR NAQ CAP 180.000 10.0 3 +K2K const_2 CAU CAV NAW CAX 180.000 0.0 1 +K2K const_3 CAU CAV NBD CBC 180.000 0.0 1 +K2K const_4 NAY CAX CBC CBB 0.000 0.0 1 +K2K const_5 CBC CAX NAW CAV 0.000 0.0 1 +K2K const_6 CBC CAX NAY CAZ 0.000 0.0 1 +K2K const_7 NBA CAZ NAY CAX 0.000 0.0 1 +K2K const_8 NAY CAZ NBA CBB 0.000 0.0 1 +K2K const_9 NBE CBB CBC NBD 0.000 0.0 1 +K2K const_10 NBE CBB NBA CAZ 180.000 0.0 1 +K2K sp2_sp2_1 NBA CBB NBE H20 0.000 5.0 2 +K2K const_11 CBB CBC NBD CAV 180.000 0.0 1 +K2K const_12 N9 C4 C5 N7 0.000 0.0 1 +K2K const_13 C5 C4 N3 C2 0.000 0.0 1 +K2K const_14 C5 C4 N9 C8 0.000 0.0 1 +K2K const_15 C6 C5 N7 C8 180.000 0.0 1 +K2K const_16 N7 C5 C6 N6 0.000 0.0 1 +K2K const_17 N6 C6 N1 C2 180.000 0.0 1 +K2K sp2_sp2_2 C5 C6 N6 H14 180.000 5.0 2 +K2K const_18 N7 C8 N9 C4 0.000 0.0 1 +K2K sp2_sp3_1 C8 N9 CAK CAL 150.000 20.0 6 +K2K const_19 N9 C8 N7 C5 0.000 0.0 1 +K2K sp3_sp3_4 CAL CAK OAO CAN 180.000 10.0 3 +K2K sp3_sp3_5 N9 CAK CAL OBG 60.000 10.0 3 +K2K sp3_sp3_6 CAM CAL OBG H23 180.000 10.0 3 +K2K sp3_sp3_7 OBG CAL CAM OBF -60.000 10.0 3 +K2K sp3_sp3_8 CAL CAM OBF H22 180.000 10.0 3 +K2K sp3_sp3_9 OBF CAM CAN CAP 60.000 10.0 3 +K2K sp3_sp3_10 CAM CAN CAP NAQ 180.000 10.0 3 +K2K sp3_sp3_11 CAP CAN OAO CAK 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -303,68 +362,116 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -K2K chir_1 CAK OAO N9 CAL negative -K2K chir_2 CAL OBG CAK CAM negative -K2K chir_3 CAM OBF CAN CAL positive -K2K chir_4 CAN OAO CAM CAP negative -K2K chir_5 NAQ CAP CAR H16 both +K2K chir_1 CAK OAO N9 CAL negative +K2K chir_2 CAL OBG CAK CAM negative +K2K chir_3 CAM OBF CAN CAL positive +K2K chir_4 CAN OAO CAM CAP negative +K2K chir_5 NAQ CAP CAR H16 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -K2K plan-1 C2 0.020 -K2K plan-1 C4 0.020 -K2K plan-1 C5 0.020 -K2K plan-1 C6 0.020 -K2K plan-1 C8 0.020 -K2K plan-1 CAK 0.020 -K2K plan-1 H1 0.020 -K2K plan-1 H2 0.020 -K2K plan-1 N1 0.020 -K2K plan-1 N3 0.020 -K2K plan-1 N6 0.020 -K2K plan-1 N7 0.020 -K2K plan-1 N9 0.020 -K2K plan-2 CAU 0.020 -K2K plan-2 CAV 0.020 -K2K plan-2 CAX 0.020 -K2K plan-2 CAZ 0.020 -K2K plan-2 CBB 0.020 -K2K plan-2 CBC 0.020 -K2K plan-2 H13 0.020 -K2K plan-2 H18 0.020 -K2K plan-2 NAW 0.020 -K2K plan-2 NAY 0.020 -K2K plan-2 NBA 0.020 -K2K plan-2 NBD 0.020 -K2K plan-2 NBE 0.020 -K2K plan-3 C6 0.020 -K2K plan-3 H14 0.020 -K2K plan-3 H15 0.020 -K2K plan-3 N6 0.020 -K2K plan-4 CBB 0.020 -K2K plan-4 H20 0.020 -K2K plan-4 H21 0.020 -K2K plan-4 NBE 0.020 +K2K plan-1 C2 0.020 +K2K plan-1 C4 0.020 +K2K plan-1 C5 0.020 +K2K plan-1 C6 0.020 +K2K plan-1 H1 0.020 +K2K plan-1 N1 0.020 +K2K plan-1 N3 0.020 +K2K plan-1 N6 0.020 +K2K plan-1 N7 0.020 +K2K plan-1 N9 0.020 +K2K plan-2 CAU 0.020 +K2K plan-2 CAV 0.020 +K2K plan-2 CAX 0.020 +K2K plan-2 CBB 0.020 +K2K plan-2 CBC 0.020 +K2K plan-2 H18 0.020 +K2K plan-2 NAW 0.020 +K2K plan-2 NAY 0.020 +K2K plan-2 NBD 0.020 +K2K plan-3 CAX 0.020 +K2K plan-3 CAZ 0.020 +K2K plan-3 CBB 0.020 +K2K plan-3 CBC 0.020 +K2K plan-3 H13 0.020 +K2K plan-3 NAW 0.020 +K2K plan-3 NAY 0.020 +K2K plan-3 NBA 0.020 +K2K plan-3 NBD 0.020 +K2K plan-3 NBE 0.020 +K2K plan-4 C4 0.020 +K2K plan-4 C5 0.020 +K2K plan-4 C6 0.020 +K2K plan-4 C8 0.020 +K2K plan-4 CAK 0.020 +K2K plan-4 H2 0.020 +K2K plan-4 N3 0.020 +K2K plan-4 N7 0.020 +K2K plan-4 N9 0.020 +K2K plan-5 C6 0.020 +K2K plan-5 H14 0.020 +K2K plan-5 H15 0.020 +K2K plan-5 N6 0.020 +K2K plan-6 CBB 0.020 +K2K plan-6 H20 0.020 +K2K plan-6 H21 0.020 +K2K plan-6 NBE 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +K2K ring-1 C2 YES +K2K ring-1 C4 YES +K2K ring-1 C5 YES +K2K ring-1 C6 YES +K2K ring-1 N1 YES +K2K ring-1 N3 YES +K2K ring-2 CAV YES +K2K ring-2 CAX YES +K2K ring-2 CBC YES +K2K ring-2 NAW YES +K2K ring-2 NBD YES +K2K ring-3 CAX YES +K2K ring-3 CAZ YES +K2K ring-3 CBB YES +K2K ring-3 CBC YES +K2K ring-3 NAY YES +K2K ring-3 NBA YES +K2K ring-4 C4 YES +K2K ring-4 C5 YES +K2K ring-4 N9 YES +K2K ring-4 C8 YES +K2K ring-4 N7 YES +K2K ring-5 CAK NO +K2K ring-5 CAL NO +K2K ring-5 CAM NO +K2K ring-5 CAN NO +K2K ring-5 OAO NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -K2K InChI InChI 1.03 InChI=1S/C19H21N11O3/c20-15-11-17(25-6-23-15)29-10(28-11)3-1-2-4-22-5-9-13(31)14(32)19(33-9)30-8-27-12-16(21)24-7-26-18(12)30/h6-9,13-14,19,22,31-32H,2,4-5H2,(H2,21,24,26)(H3,20,23,25,28,29)/t9-,13-,14-,19-/m1/s1 -K2K InChIKey InChI 1.03 ZVZLLIKFDIWTQZ-NBKUUXFISA-N -K2K SMILES_CANONICAL CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CNCCC#Cc4[nH]c5ncnc(N)c5n4)[C@@H](O)[C@H]3O -K2K SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CNCCC#Cc4[nH]c5ncnc(N)c5n4)[CH](O)[CH]3O -K2K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1nc(c2c(n1)[nH]c(n2)C#CCCNC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)N -K2K SMILES "OpenEye OEToolkits" 2.0.7 c1nc(c2c(n1)[nH]c(n2)C#CCCNCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)N +K2K InChI InChI 1.03 "InChI=1S/C19H21N11O3/c20-15-11-17(25-6-23-15)29-10(28-11)3-1-2-4-22-5-9-13(31)14(32)19(33-9)30-8-27-12-16(21)24-7-26-18(12)30/h6-9,13-14,19,22,31-32H,2,4-5H2,(H2,21,24,26)(H3,20,23,25,28,29)/t9-,13-,14-,19-/m1/s1" +K2K InChIKey InChI 1.03 ZVZLLIKFDIWTQZ-NBKUUXFISA-N +K2K SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CNCCC#Cc4[nH]c5ncnc(N)c5n4)[C@@H](O)[C@H]3O" +K2K SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CNCCC#Cc4[nH]c5ncnc(N)c5n4)[CH](O)[CH]3O" +K2K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)[nH]c(n2)C#CCCNC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)N" +K2K SMILES "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)[nH]c(n2)C#CCCNCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -K2K acedrg 243 "dictionary generator" -K2K acedrg_database 11 "data source" -K2K rdkit 2017.03.2 "Chemoinformatics tool" -K2K refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +K2K acedrg 326 "dictionary generator" +K2K acedrg_database 12 "data source" +K2K rdkit 2023.03.3 "Chemoinformatics tool" +K2K servalcat 0.4.120 'optimization tool' diff --git a/k/K2W.cif b/k/K2W.cif index 58ad29c39..75ae57b04 100644 --- a/k/K2W.cif +++ b/k/K2W.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,176 +7,254 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -K2W K2W (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[4-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]but-3-ynylamino]methyl]oxolane-3,4-diol NON-POLYMER 71 42 . -# +K2W K2W "(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[4-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]but-3-ynylamino]methyl]oxolane-3,4-diol" NON-POLYMER 71 42 . + data_comp_K2W -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -K2W C2 C CH1 0 15.439 10.283 7.495 -K2W C3 C CH1 0 15.227 10.780 8.921 -K2W C4 C CH1 0 17.321 9.737 8.845 -K2W C5 C CR15 0 16.561 7.322 8.859 -K2W C6 C CR56 0 18.380 6.288 9.257 -K2W C7 C CR6 0 19.431 5.379 9.506 -K2W N8 N NRD6 0 22.596 11.747 11.341 -K2W N9 N NRD6 0 21.970 9.632 12.329 -K2W C10 C CH2 0 13.867 10.472 9.520 -K2W C11 C CH2 0 13.934 9.430 11.763 -K2W C12 C CH2 0 14.545 9.688 13.121 -K2W C14 C CSP 0 17.157 10.059 12.776 -K2W C16 C CR56 0 20.309 11.340 11.815 -K2W C18 C CR16 0 22.833 10.521 11.835 -K2W C19 C CR56 0 20.710 10.103 12.292 -K2W C20 C CH1 0 19.529 8.112 13.300 -K2W C21 C CH1 0 19.081 8.062 14.759 -K2W C1 C CH1 0 16.966 10.188 7.428 -K2W C13 C CSP 0 15.995 9.907 13.008 -K2W C15 C CR5 0 18.526 10.329 12.482 -K2W C17 C CR6 0 21.315 12.197 11.316 -K2W C22 C CH1 0 18.598 6.612 14.854 -K2W C23 C CH1 0 17.962 6.378 13.475 -K2W C24 C CH2 0 16.462 6.565 13.434 -K2W C8 C CR16 0 20.835 7.220 9.645 -K2W C9 C CR56 0 18.700 7.636 9.229 -K2W N1 N NR5 0 17.521 8.296 8.972 -K2W N10 N NT 0 19.576 9.456 12.717 -K2W N11 N NH2 0 21.075 13.411 10.827 -K2W N2 N NRD5 0 17.025 6.109 9.021 -K2W N3 N NH2 0 19.267 4.060 9.560 -K2W N4 N NRD6 0 20.675 5.888 9.700 -K2W N5 N NRD6 0 19.924 8.167 9.418 -K2W N6 N NT1 0 13.861 10.665 10.975 -K2W N7 N NRD5 0 18.930 11.481 11.935 -K2W O1 O OH1 0 17.579 11.421 7.119 -K2W O2 O O2 0 16.254 10.113 9.688 -K2W O3 O OH1 0 20.140 8.366 15.641 -K2W O4 O OH1 0 19.669 5.703 15.082 -K2W O5 O OH1 0 15.784 5.382 13.833 -K2W O6 O O2 0 18.588 7.339 12.585 -K2W O7 O OH1 0 14.894 11.195 6.547 -K2W H1 H H 0 15.033 9.387 7.376 -K2W H2 H H 0 15.385 11.754 8.951 -K2W H3 H H 0 18.139 10.204 9.128 -K2W H4 H H 0 15.655 7.508 8.683 -K2W H5 H H 0 13.623 9.546 9.302 -K2W H6 H H 0 13.201 11.069 9.113 -K2W H7 H H 0 13.032 9.062 11.878 -K2W H8 H H 0 14.475 8.762 11.289 -K2W H9 H H 0 14.374 8.915 13.708 -K2W H10 H H 0 14.122 10.480 13.524 -K2W H11 H H 0 23.738 10.250 11.832 -K2W H12 H H 0 20.423 7.689 13.227 -K2W H13 H H 0 18.326 8.687 14.914 -K2W H14 H H 0 17.240 9.498 6.766 -K2W H15 H H 0 17.915 6.522 15.568 -K2W H16 H H 0 18.178 5.472 13.166 -K2W H17 H H 0 16.189 6.803 12.522 -K2W H18 H H 0 16.210 7.301 14.032 -K2W H19 H H 0 21.717 7.529 9.786 -K2W H20 H H 0 20.510 13.941 11.238 -K2W H21 H H 0 21.483 13.674 10.097 -K2W H22 H H 0 19.646 3.600 10.203 -K2W H23 H H 0 18.780 3.657 8.952 -K2W H24 H H 0 13.102 11.096 11.193 -K2W H26 H H 0 18.412 11.298 7.010 -K2W H27 H H 0 20.749 7.778 15.569 -K2W H28 H H 0 19.777 5.613 15.919 -K2W H29 H H 0 14.996 5.396 13.520 -K2W H30 H H 0 15.307 11.935 6.592 +K2W C2 C1 C CH1 0 15.656 10.346 7.447 +K2W C3 C2 C CH1 0 15.206 10.582 8.891 +K2W C4 C3 C CH1 0 17.456 9.900 8.970 +K2W C5 C4 C CR15 0 17.240 7.361 8.888 +K2W C6 C5 C CR56 0 19.265 6.758 9.129 +K2W C7 C6 C CR6 0 20.501 6.101 9.270 +K2W N8 N1 N N20 0 22.024 12.179 12.830 +K2W N9 N2 N N20 0 21.489 9.830 12.830 +K2W C10 C7 C CH2 0 13.857 10.023 9.272 +K2W C11 C8 C CH2 0 13.527 9.073 11.574 +K2W C12 C9 C CH2 0 14.001 9.407 12.979 +K2W C14 C10 C CSP 0 16.612 9.917 13.002 +K2W C16 C11 C CR56 0 19.757 11.529 12.902 +K2W C18 C12 C CR16 0 22.313 10.873 12.809 +K2W C19 C13 C CR56 0 20.205 10.224 12.877 +K2W C20 C14 C CH1 0 19.142 7.968 12.902 +K2W C21 C15 C CH1 0 18.985 7.341 14.290 +K2W C1 C16 C CH1 0 17.188 10.424 7.553 +K2W C13 C17 C CSP 0 15.441 9.673 13.011 +K2W C15 C18 C CR5 0 17.989 10.267 12.958 +K2W C17 C19 C CR6 0 20.722 12.554 12.876 +K2W C22 C20 C CH1 0 18.329 5.980 13.989 +K2W C23 C21 C CH1 0 17.933 6.048 12.503 +K2W C24 C22 C CH2 0 16.531 5.591 12.157 +K2W C8 C23 C CR16 0 21.456 8.205 9.436 +K2W C9 C24 C CR56 0 19.269 8.140 9.160 +K2W N1 N3 N NH0 0 17.958 8.525 9.004 +K2W N10 N4 N NH0 0 19.081 9.431 12.906 +K2W N11 N5 N NH2 0 20.425 13.854 12.897 +K2W N2 N6 N N20 0 17.974 6.277 8.956 +K2W N3 N7 N NH2 0 20.641 4.775 9.259 +K2W N4 N8 N N20 0 21.603 6.876 9.425 +K2W N5 N9 N N20 0 20.348 8.928 9.312 +K2W N6 N10 N N31 0 13.569 10.277 10.708 +K2W N7 N11 N N20 0 18.387 11.538 12.949 +K2W O1 O1 O OH1 0 17.686 11.738 7.393 +K2W O2 O2 O O2 0 16.229 9.958 9.693 +K2W O3 O3 O OH1 0 20.260 7.260 14.895 +K2W O4 O4 O OH1 0 19.208 4.876 14.184 +K2W O5 O5 O OH1 0 15.522 6.395 12.745 +K2W O6 O6 O O2 0 18.078 7.434 12.124 +K2W O7 O7 O OH1 0 15.131 11.337 6.571 +K2W H1 H1 H H 0 15.386 9.443 7.133 +K2W H2 H2 H H 0 15.193 11.557 9.075 +K2W H3 H3 H H 0 18.127 10.512 9.427 +K2W H4 H4 H H 0 16.306 7.346 8.770 +K2W H5 H5 H H 0 13.839 9.059 9.077 +K2W H6 H6 H H 0 13.168 10.458 8.725 +K2W H7 H7 H H 0 14.101 8.364 11.212 +K2W H8 H8 H H 0 12.610 8.731 11.618 +K2W H9 H9 H H 0 13.795 8.657 13.574 +K2W H10 H10 H H 0 13.517 10.194 13.303 +K2W H11 H11 H H 0 23.234 10.662 12.776 +K2W H12 H12 H H 0 20.032 7.672 12.500 +K2W H13 H13 H H 0 18.376 7.897 14.839 +K2W H14 H14 H H 0 17.602 9.816 6.888 +K2W H15 H15 H H 0 17.528 5.866 14.565 +K2W H16 H16 H H 0 18.574 5.502 11.975 +K2W H17 H17 H H 0 16.412 4.663 12.449 +K2W H18 H18 H H 0 16.425 5.606 11.184 +K2W H19 H19 H H 0 22.254 8.701 9.547 +K2W H20 H20 H H 0 21.068 14.457 12.882 +K2W H21 H21 H H 0 19.584 14.112 12.927 +K2W H22 H22 H H 0 21.439 4.412 9.351 +K2W H23 H23 H H 0 19.935 4.259 9.159 +K2W H24 H24 H H 0 12.742 10.696 10.752 +K2W H26 H26 H H 0 18.524 11.731 7.306 +K2W H27 H27 H H 0 20.189 7.018 15.698 +K2W H28 H28 H H 0 19.341 4.743 15.004 +K2W H29 H29 H H 0 14.763 6.095 12.519 +K2W H30 H30 H H 0 14.316 11.196 6.414 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +K2W C2 C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +K2W C3 C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H){1|N<3>,1|O<2>,2|H<1>} +K2W C4 C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +K2W C5 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +K2W C6 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +K2W C7 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +K2W N8 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +K2W N9 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +K2W C10 C(C[5]C[5]O[5]H)(NCH)(H)2 +K2W C11 C(CCHH)(NCH)(H)2 +K2W C12 C(CHHN)(CC)(H)2 +K2W C14 C(C[5a]N[5a]2)(CC) +K2W C16 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>} +K2W C18 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +K2W C19 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<2>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,2|H<1>} +K2W C20 C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<2>,1|C<3>,1|C<4>,1|O<2>,2|H<1>,2|N<2>} +K2W C21 C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +K2W C1 C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +K2W C13 C(CC[5a])(CCHH) +K2W C15 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(CC){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +K2W C17 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +K2W C22 C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +K2W C23 C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +K2W C24 C(C[5]C[5]O[5]H)(OH)(H)2 +K2W C8 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +K2W C9 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +K2W N1 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +K2W N10 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]C){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +K2W N11 N(C[6a]C[5a,6a]N[6a])(H)2 +K2W N2 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +K2W N3 N(C[6a]C[5a,6a]N[6a])(H)2 +K2W N4 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +K2W N5 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +K2W N6 N(CC[5]HH)(CCHH)(H) +K2W N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<4>,1|N<3>,2|N<2>} +K2W O1 O(C[5]C[5]2H)(H) +K2W O2 O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +K2W O3 O(C[5]C[5]2H)(H) +K2W O4 O(C[5]C[5]2H)(H) +K2W O5 O(CC[5]HH)(H) +K2W O6 O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +K2W O7 O(C[5]C[5]2H)(H) +K2W H1 H(C[5]C[5]2O) +K2W H2 H(C[5]C[5]O[5]C) +K2W H3 H(C[5]N[5a]C[5]O[5]) +K2W H4 H(C[5a]N[5a]2) +K2W H5 H(CC[5]HN) +K2W H6 H(CC[5]HN) +K2W H7 H(CCHN) +K2W H8 H(CCHN) +K2W H9 H(CCCH) +K2W H10 H(CCCH) +K2W H11 H(C[6a]N[6a]2) +K2W H12 H(C[5]N[5a]C[5]O[5]) +K2W H13 H(C[5]C[5]2O) +K2W H14 H(C[5]C[5]2O) +K2W H15 H(C[5]C[5]2O) +K2W H16 H(C[5]C[5]O[5]C) +K2W H17 H(CC[5]HO) +K2W H18 H(CC[5]HO) +K2W H19 H(C[6a]N[6a]2) +K2W H20 H(NC[6a]H) +K2W H21 H(NC[6a]H) +K2W H22 H(NC[6a]H) +K2W H23 H(NC[6a]H) +K2W H24 H(NCC) +K2W H26 H(OC[5]) +K2W H27 H(OC[5]) +K2W H28 H(OC[5]) +K2W H29 H(OC) +K2W H30 H(OC[5]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -K2W C7 N3 SINGLE n 1.330 0.0100 1.330 0.0100 -K2W C5 N2 DOUBLE y 1.310 0.0100 1.310 0.0100 -K2W C6 N2 SINGLE y 1.388 0.0100 1.388 0.0100 -K2W C6 C7 DOUBLE y 1.408 0.0100 1.408 0.0100 -K2W C7 N4 SINGLE y 1.354 0.0100 1.354 0.0100 -K2W C5 N1 SINGLE y 1.372 0.0100 1.372 0.0100 -K2W C6 C9 SINGLE y 1.381 0.0100 1.381 0.0100 -K2W C1 O1 SINGLE n 1.411 0.0100 1.411 0.0100 -K2W C2 C1 SINGLE n 1.531 0.0100 1.531 0.0100 -K2W C4 C1 SINGLE n 1.525 0.0100 1.525 0.0100 -K2W C8 N4 DOUBLE y 1.339 0.0100 1.339 0.0100 -K2W C9 N1 SINGLE y 1.374 0.0101 1.374 0.0101 -K2W C4 N1 SINGLE n 1.458 0.0100 1.458 0.0100 -K2W C2 O7 SINGLE n 1.422 0.0100 1.422 0.0100 -K2W C2 C3 SINGLE n 1.528 0.0117 1.528 0.0117 -K2W C9 N5 DOUBLE y 1.343 0.0100 1.343 0.0100 -K2W C8 N5 SINGLE y 1.330 0.0100 1.330 0.0100 -K2W C4 O2 SINGLE n 1.409 0.0100 1.409 0.0100 -K2W C3 O2 SINGLE n 1.446 0.0100 1.446 0.0100 -K2W C3 C10 SINGLE n 1.516 0.0118 1.516 0.0118 -K2W C10 N6 SINGLE n 1.464 0.0107 1.464 0.0107 -K2W C17 N11 SINGLE n 1.330 0.0100 1.330 0.0100 -K2W C11 N6 SINGLE n 1.464 0.0107 1.464 0.0107 -K2W N8 C17 DOUBLE y 1.354 0.0100 1.354 0.0100 -K2W C16 C17 SINGLE y 1.409 0.0100 1.409 0.0100 -K2W N8 C18 SINGLE y 1.339 0.0100 1.339 0.0100 -K2W C16 N7 SINGLE y 1.391 0.0100 1.391 0.0100 -K2W C15 N7 DOUBLE y 1.333 0.0200 1.333 0.0200 -K2W C16 C19 DOUBLE y 1.383 0.0100 1.383 0.0100 -K2W C11 C12 SINGLE n 1.511 0.0184 1.511 0.0184 -K2W N9 C18 DOUBLE y 1.330 0.0100 1.330 0.0100 -K2W C14 C15 SINGLE n 1.425 0.0114 1.425 0.0114 -K2W C15 N10 SINGLE y 1.376 0.0200 1.376 0.0200 -K2W N9 C19 SINGLE y 1.341 0.0100 1.341 0.0100 -K2W C19 N10 SINGLE y 1.372 0.0100 1.372 0.0100 -K2W C23 O6 SINGLE n 1.451 0.0100 1.451 0.0100 -K2W C20 O6 SINGLE n 1.412 0.0100 1.412 0.0100 -K2W C23 C24 SINGLE n 1.511 0.0177 1.511 0.0177 -K2W C24 O5 SINGLE n 1.421 0.0131 1.421 0.0131 -K2W C14 C13 TRIPLE n 1.192 0.0100 1.192 0.0100 -K2W C12 C13 SINGLE n 1.468 0.0104 1.468 0.0104 -K2W C20 N10 SINGLE n 1.451 0.0191 1.451 0.0191 -K2W C22 C23 SINGLE n 1.535 0.0100 1.535 0.0100 -K2W C20 C21 SINGLE n 1.527 0.0100 1.527 0.0100 -K2W C21 C22 SINGLE n 1.531 0.0100 1.531 0.0100 -K2W C21 O3 SINGLE n 1.411 0.0100 1.411 0.0100 -K2W C22 O4 SINGLE n 1.422 0.0100 1.422 0.0100 -K2W C2 H1 SINGLE n 1.089 0.0100 0.992 0.0200 -K2W C3 H2 SINGLE n 1.089 0.0100 0.988 0.0100 -K2W C4 H3 SINGLE n 1.089 0.0100 0.984 0.0200 -K2W C5 H4 SINGLE n 1.082 0.0130 0.942 0.0170 -K2W C10 H5 SINGLE n 1.089 0.0100 0.982 0.0100 -K2W C10 H6 SINGLE n 1.089 0.0100 0.982 0.0100 -K2W C11 H7 SINGLE n 1.089 0.0100 0.981 0.0150 -K2W C11 H8 SINGLE n 1.089 0.0100 0.981 0.0150 -K2W C12 H9 SINGLE n 1.089 0.0100 0.983 0.0183 -K2W C12 H10 SINGLE n 1.089 0.0100 0.983 0.0183 -K2W C18 H11 SINGLE n 1.082 0.0130 0.945 0.0200 -K2W C20 H12 SINGLE n 1.089 0.0100 0.993 0.0200 -K2W C21 H13 SINGLE n 1.089 0.0100 0.994 0.0200 -K2W C1 H14 SINGLE n 1.089 0.0100 0.994 0.0200 -K2W C22 H15 SINGLE n 1.089 0.0100 0.992 0.0200 -K2W C23 H16 SINGLE n 1.089 0.0100 0.981 0.0200 -K2W C24 H17 SINGLE n 1.089 0.0100 0.981 0.0200 -K2W C24 H18 SINGLE n 1.089 0.0100 0.981 0.0200 -K2W C8 H19 SINGLE n 1.082 0.0130 0.945 0.0200 -K2W N11 H20 SINGLE n 1.016 0.0100 0.877 0.0200 -K2W N11 H21 SINGLE n 1.016 0.0100 0.877 0.0200 -K2W N3 H22 SINGLE n 1.016 0.0100 0.877 0.0200 -K2W N3 H23 SINGLE n 1.016 0.0100 0.877 0.0200 -K2W N6 H24 SINGLE n 1.036 0.0160 0.899 0.0200 -K2W O1 H26 SINGLE n 0.970 0.0120 0.849 0.0200 -K2W O3 H27 SINGLE n 0.970 0.0120 0.849 0.0200 -K2W O4 H28 SINGLE n 0.970 0.0120 0.849 0.0200 -K2W O5 H29 SINGLE n 0.970 0.0120 0.848 0.0200 -K2W O7 H30 SINGLE n 0.970 0.0120 0.849 0.0200 +K2W C7 N3 SINGLE n 1.332 0.0107 1.332 0.0107 +K2W C5 N2 DOUBLE y 1.311 0.0100 1.311 0.0100 +K2W C6 N2 SINGLE y 1.388 0.0100 1.388 0.0100 +K2W C6 C7 DOUBLE y 1.407 0.0100 1.407 0.0100 +K2W C7 N4 SINGLE y 1.355 0.0106 1.355 0.0106 +K2W C5 N1 SINGLE y 1.371 0.0100 1.371 0.0100 +K2W C6 C9 SINGLE y 1.382 0.0100 1.382 0.0100 +K2W C1 O1 SINGLE n 1.412 0.0100 1.412 0.0100 +K2W C2 C1 SINGLE n 1.532 0.0103 1.532 0.0103 +K2W C4 C1 SINGLE n 1.528 0.0100 1.528 0.0100 +K2W C8 N4 DOUBLE y 1.338 0.0100 1.338 0.0100 +K2W C9 N1 SINGLE y 1.374 0.0101 1.374 0.0101 +K2W C4 N1 SINGLE n 1.462 0.0102 1.462 0.0102 +K2W C2 O7 SINGLE n 1.422 0.0100 1.422 0.0100 +K2W C2 C3 SINGLE n 1.527 0.0118 1.527 0.0118 +K2W C9 N5 DOUBLE y 1.344 0.0100 1.344 0.0100 +K2W C8 N5 SINGLE y 1.329 0.0100 1.329 0.0100 +K2W C4 O2 SINGLE n 1.423 0.0100 1.423 0.0100 +K2W C3 O2 SINGLE n 1.444 0.0100 1.444 0.0100 +K2W C3 C10 SINGLE n 1.504 0.0122 1.504 0.0122 +K2W C10 N6 SINGLE n 1.465 0.0175 1.465 0.0175 +K2W C17 N11 SINGLE n 1.332 0.0107 1.332 0.0107 +K2W C11 N6 SINGLE n 1.465 0.0174 1.465 0.0174 +K2W N8 C17 DOUBLE y 1.355 0.0106 1.355 0.0106 +K2W C16 C17 SINGLE y 1.408 0.0100 1.408 0.0100 +K2W N8 C18 SINGLE y 1.338 0.0100 1.338 0.0100 +K2W C16 N7 SINGLE y 1.381 0.0200 1.381 0.0200 +K2W C15 N7 DOUBLE y 1.331 0.0146 1.331 0.0146 +K2W C16 C19 DOUBLE y 1.383 0.0118 1.383 0.0118 +K2W C11 C12 SINGLE n 1.520 0.0100 1.520 0.0100 +K2W N9 C18 DOUBLE y 1.329 0.0100 1.329 0.0100 +K2W C14 C15 SINGLE n 1.421 0.0100 1.421 0.0100 +K2W C15 N10 SINGLE y 1.371 0.0100 1.371 0.0100 +K2W N9 C19 SINGLE y 1.343 0.0114 1.343 0.0114 +K2W C19 N10 SINGLE y 1.373 0.0100 1.373 0.0100 +K2W C23 O6 SINGLE n 1.444 0.0100 1.444 0.0100 +K2W C20 O6 SINGLE n 1.423 0.0100 1.423 0.0100 +K2W C23 C24 SINGLE n 1.511 0.0100 1.511 0.0100 +K2W C24 O5 SINGLE n 1.418 0.0110 1.418 0.0110 +K2W C14 C13 TRIPLE n 1.196 0.0100 1.196 0.0100 +K2W C12 C13 SINGLE n 1.464 0.0100 1.464 0.0100 +K2W C20 N10 SINGLE n 1.457 0.0116 1.457 0.0116 +K2W C22 C23 SINGLE n 1.532 0.0100 1.532 0.0100 +K2W C20 C21 SINGLE n 1.530 0.0107 1.530 0.0107 +K2W C21 C22 SINGLE n 1.532 0.0103 1.532 0.0103 +K2W C21 O3 SINGLE n 1.412 0.0100 1.412 0.0100 +K2W C22 O4 SINGLE n 1.422 0.0100 1.422 0.0100 +K2W C2 H1 SINGLE n 1.092 0.0100 0.991 0.0200 +K2W C3 H2 SINGLE n 1.092 0.0100 0.989 0.0200 +K2W C4 H3 SINGLE n 1.092 0.0100 1.016 0.0200 +K2W C5 H4 SINGLE n 1.085 0.0150 0.942 0.0168 +K2W C10 H5 SINGLE n 1.092 0.0100 0.981 0.0171 +K2W C10 H6 SINGLE n 1.092 0.0100 0.981 0.0171 +K2W C11 H7 SINGLE n 1.092 0.0100 0.980 0.0171 +K2W C11 H8 SINGLE n 1.092 0.0100 0.980 0.0171 +K2W C12 H9 SINGLE n 1.092 0.0100 0.979 0.0200 +K2W C12 H10 SINGLE n 1.092 0.0100 0.979 0.0200 +K2W C18 H11 SINGLE n 1.085 0.0150 0.946 0.0200 +K2W C20 H12 SINGLE n 1.092 0.0100 1.016 0.0200 +K2W C21 H13 SINGLE n 1.092 0.0100 0.991 0.0200 +K2W C1 H14 SINGLE n 1.092 0.0100 0.991 0.0200 +K2W C22 H15 SINGLE n 1.092 0.0100 0.991 0.0200 +K2W C23 H16 SINGLE n 1.092 0.0100 0.990 0.0200 +K2W C24 H17 SINGLE n 1.092 0.0100 0.979 0.0200 +K2W C24 H18 SINGLE n 1.092 0.0100 0.979 0.0200 +K2W C8 H19 SINGLE n 1.085 0.0150 0.946 0.0200 +K2W N11 H20 SINGLE n 1.013 0.0120 0.880 0.0200 +K2W N11 H21 SINGLE n 1.013 0.0120 0.880 0.0200 +K2W N3 H22 SINGLE n 1.013 0.0120 0.880 0.0200 +K2W N3 H23 SINGLE n 1.013 0.0120 0.880 0.0200 +K2W N6 H24 SINGLE n 1.018 0.0520 0.927 0.0200 +K2W O1 H26 SINGLE n 0.972 0.0180 0.839 0.0200 +K2W O3 H27 SINGLE n 0.972 0.0180 0.839 0.0200 +K2W O4 H28 SINGLE n 0.972 0.0180 0.839 0.0200 +K2W O5 H29 SINGLE n 0.972 0.0180 0.846 0.0200 +K2W O7 H30 SINGLE n 0.972 0.0180 0.839 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -185,138 +262,139 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -K2W C1 C2 O7 111.581 2.83 -K2W C1 C2 C3 102.352 1.50 -K2W C1 C2 H1 110.504 1.75 -K2W O7 C2 C3 110.985 2.41 -K2W O7 C2 H1 110.380 1.67 -K2W C3 C2 H1 110.624 1.81 -K2W C2 C3 O2 105.508 1.50 -K2W C2 C3 C10 115.298 1.50 -K2W C2 C3 H2 109.143 1.50 -K2W O2 C3 C10 108.989 1.51 -K2W O2 C3 H2 109.115 1.50 -K2W C10 C3 H2 109.467 1.50 -K2W C1 C4 N1 113.824 1.50 -K2W C1 C4 O2 106.047 1.50 -K2W C1 C4 H3 109.015 1.50 -K2W N1 C4 O2 108.477 1.50 -K2W N1 C4 H3 109.561 1.50 -K2W O2 C4 H3 109.807 1.50 -K2W N2 C5 N1 113.469 1.50 -K2W N2 C5 H4 123.326 1.50 -K2W N1 C5 H4 123.206 1.50 -K2W N2 C6 C7 132.250 1.50 -K2W N2 C6 C9 110.483 1.50 -K2W C7 C6 C9 117.267 1.50 -K2W N3 C7 C6 123.792 1.50 -K2W N3 C7 N4 118.799 1.50 -K2W C6 C7 N4 117.409 1.50 -K2W C17 N8 C18 118.521 1.50 -K2W C18 N9 C19 110.982 1.50 -K2W C3 C10 N6 110.786 2.77 -K2W C3 C10 H5 109.022 1.50 -K2W C3 C10 H6 109.022 1.50 -K2W N6 C10 H5 109.389 1.50 -K2W N6 C10 H6 109.389 1.50 -K2W H5 C10 H6 108.479 1.50 -K2W N6 C11 C12 111.188 1.60 -K2W N6 C11 H7 109.402 1.50 -K2W N6 C11 H8 109.402 1.50 -K2W C12 C11 H7 109.223 1.50 -K2W C12 C11 H8 109.223 1.50 -K2W H7 C11 H8 107.877 1.50 -K2W C11 C12 C13 110.326 2.62 -K2W C11 C12 H9 109.147 1.50 -K2W C11 C12 H10 109.147 1.50 -K2W C13 C12 H9 108.676 3.00 -K2W C13 C12 H10 108.676 3.00 -K2W H9 C12 H10 107.947 1.50 -K2W C15 C14 C13 177.524 1.50 -K2W C17 C16 N7 132.208 1.50 -K2W C17 C16 C19 117.267 1.50 -K2W N7 C16 C19 110.525 1.50 -K2W N8 C18 N9 129.332 1.50 -K2W N8 C18 H11 115.313 1.50 -K2W N9 C18 H11 115.355 1.50 -K2W C16 C19 N9 126.489 1.50 -K2W C16 C19 N10 107.666 1.69 -K2W N9 C19 N10 125.845 1.50 -K2W O6 C20 N10 108.167 1.51 -K2W O6 C20 C21 106.047 1.50 -K2W O6 C20 H12 109.807 1.50 -K2W N10 C20 C21 113.752 2.20 -K2W N10 C20 H12 109.246 1.50 -K2W C21 C20 H12 109.015 1.50 -K2W C20 C21 C22 101.239 1.50 -K2W C20 C21 O3 111.715 2.69 -K2W C20 C21 H13 110.636 1.70 -K2W C22 C21 O3 112.782 2.45 -K2W C22 C21 H13 110.596 1.51 -K2W O3 C21 H13 110.448 1.97 -K2W O1 C1 C2 112.782 2.45 -K2W O1 C1 C4 111.715 2.69 -K2W O1 C1 H14 110.448 1.97 -K2W C2 C1 C4 101.239 1.50 -K2W C2 C1 H14 110.596 1.51 -K2W C4 C1 H14 110.636 1.70 -K2W C14 C13 C12 176.661 1.84 -K2W N7 C15 C14 122.787 1.64 -K2W N7 C15 N10 113.164 1.94 -K2W C14 C15 N10 124.049 1.50 -K2W N11 C17 N8 118.799 1.50 -K2W N11 C17 C16 123.792 1.50 -K2W N8 C17 C16 117.409 1.50 -K2W C23 C22 C21 102.602 1.50 -K2W C23 C22 O4 111.281 2.46 -K2W C23 C22 H15 110.452 2.54 -K2W C21 C22 O4 111.581 2.83 -K2W C21 C22 H15 110.504 1.75 -K2W O4 C22 H15 110.380 1.67 -K2W O6 C23 C24 109.170 1.50 -K2W O6 C23 C22 105.388 1.50 -K2W O6 C23 H16 108.947 1.50 -K2W C24 C23 C22 114.598 1.97 -K2W C24 C23 H16 109.037 1.87 -K2W C22 C23 H16 109.363 1.86 -K2W C23 C24 O5 111.279 1.98 -K2W C23 C24 H17 109.326 2.00 -K2W C23 C24 H18 109.326 2.00 -K2W O5 C24 H17 109.280 1.50 -K2W O5 C24 H18 109.280 1.50 -K2W H17 C24 H18 108.248 2.26 -K2W N4 C8 N5 129.332 1.50 -K2W N4 C8 H19 115.313 1.50 -K2W N5 C8 H19 115.355 1.50 -K2W C6 C9 N1 105.616 1.50 -K2W C6 C9 N5 126.489 1.50 -K2W N1 C9 N5 127.895 1.50 -K2W C5 N1 C9 105.693 1.50 -K2W C5 N1 C4 126.848 1.91 -K2W C9 N1 C4 127.459 1.80 -K2W C15 N10 C19 107.594 1.50 -K2W C15 N10 C20 126.078 2.46 -K2W C19 N10 C20 125.158 1.54 -K2W C17 N11 H20 119.723 1.50 -K2W C17 N11 H21 119.723 1.50 -K2W H20 N11 H21 120.554 1.88 -K2W C5 N2 C6 104.739 1.50 -K2W C7 N3 H22 119.723 1.50 -K2W C7 N3 H23 119.723 1.50 -K2W H22 N3 H23 120.554 1.88 -K2W C7 N4 C8 118.521 1.50 -K2W C9 N5 C8 110.982 1.50 -K2W C10 N6 C11 113.435 1.56 -K2W C10 N6 H24 107.704 3.00 -K2W C11 N6 H24 108.280 3.00 -K2W C16 N7 C15 104.291 1.50 -K2W C1 O1 H26 109.103 2.13 -K2W C4 O2 C3 109.426 1.50 -K2W C21 O3 H27 109.103 2.13 -K2W C22 O4 H28 108.744 3.00 -K2W C24 O5 H29 109.007 3.00 -K2W C23 O6 C20 109.903 1.50 -K2W C2 O7 H30 108.744 3.00 +K2W C1 C2 O7 111.671 3.00 +K2W C1 C2 C3 102.511 1.50 +K2W C1 C2 H1 110.454 1.85 +K2W O7 C2 C3 110.821 3.00 +K2W O7 C2 H1 110.541 2.08 +K2W C3 C2 H1 110.726 2.46 +K2W C2 C3 O2 105.543 1.50 +K2W C2 C3 C10 115.315 1.50 +K2W C2 C3 H2 109.150 1.50 +K2W O2 C3 C10 108.990 2.06 +K2W O2 C3 H2 109.056 2.47 +K2W C10 C3 H2 108.985 3.00 +K2W C1 C4 N1 113.380 2.77 +K2W C1 C4 O2 106.114 1.65 +K2W C1 C4 H3 109.222 1.50 +K2W N1 C4 O2 108.577 1.50 +K2W N1 C4 H3 109.411 1.50 +K2W O2 C4 H3 109.833 2.53 +K2W N2 C5 N1 113.692 1.50 +K2W N2 C5 H4 123.359 1.50 +K2W N1 C5 H4 122.949 1.50 +K2W N2 C6 C7 131.998 1.50 +K2W N2 C6 C9 110.646 1.50 +K2W C7 C6 C9 117.356 1.50 +K2W N3 C7 C6 123.773 1.50 +K2W N3 C7 N4 118.852 1.50 +K2W C6 C7 N4 117.375 1.50 +K2W C17 N8 C18 118.603 1.50 +K2W C18 N9 C19 111.101 1.50 +K2W C3 C10 N6 110.715 3.00 +K2W C3 C10 H5 108.953 1.50 +K2W C3 C10 H6 108.953 1.50 +K2W N6 C10 H5 109.396 1.50 +K2W N6 C10 H6 109.396 1.50 +K2W H5 C10 H6 108.343 1.50 +K2W N6 C11 C12 110.965 1.83 +K2W N6 C11 H7 109.462 1.50 +K2W N6 C11 H8 109.462 1.50 +K2W C12 C11 H7 108.933 1.50 +K2W C12 C11 H8 108.933 1.50 +K2W H7 C11 H8 107.932 1.94 +K2W C11 C12 C13 111.766 1.50 +K2W C11 C12 H9 109.061 1.50 +K2W C11 C12 H10 109.061 1.50 +K2W C13 C12 H9 109.104 3.00 +K2W C13 C12 H10 109.104 3.00 +K2W H9 C12 H10 107.997 1.50 +K2W C15 C14 C13 180.000 3.00 +K2W C17 C16 N7 132.763 1.50 +K2W C17 C16 C19 117.356 1.50 +K2W N7 C16 C19 109.881 1.50 +K2W N8 C18 N9 129.210 1.50 +K2W N8 C18 H11 115.363 1.50 +K2W N9 C18 H11 115.427 1.50 +K2W C16 C19 N9 126.355 1.50 +K2W C16 C19 N10 106.299 1.50 +K2W N9 C19 N10 127.346 2.27 +K2W O6 C20 N10 108.593 1.50 +K2W O6 C20 C21 106.114 1.65 +K2W O6 C20 H12 109.833 2.53 +K2W N10 C20 C21 113.836 2.21 +K2W N10 C20 H12 109.130 1.50 +K2W C21 C20 H12 109.222 1.50 +K2W C20 C21 C22 101.406 1.50 +K2W C20 C21 O3 110.814 3.00 +K2W C20 C21 H13 110.342 1.91 +K2W C22 C21 O3 112.677 3.00 +K2W C22 C21 H13 110.788 1.91 +K2W O3 C21 H13 110.904 1.50 +K2W O1 C1 C2 112.677 3.00 +K2W O1 C1 C4 110.814 3.00 +K2W O1 C1 H14 110.904 1.50 +K2W C2 C1 C4 101.406 1.50 +K2W C2 C1 H14 110.788 1.91 +K2W C4 C1 H14 110.342 1.91 +K2W C14 C13 C12 180.000 3.00 +K2W N7 C15 C14 126.375 3.00 +K2W N7 C15 N10 108.871 3.00 +K2W C14 C15 N10 124.754 3.00 +K2W N11 C17 N8 118.852 1.50 +K2W N11 C17 C16 123.773 1.50 +K2W N8 C17 C16 117.375 1.50 +K2W C23 C22 C21 102.593 1.50 +K2W C23 C22 O4 110.713 3.00 +K2W C23 C22 H15 110.577 3.00 +K2W C21 C22 O4 111.671 3.00 +K2W C21 C22 H15 110.454 1.85 +K2W O4 C22 H15 110.541 2.08 +K2W O6 C23 C24 109.116 1.52 +K2W O6 C23 C22 105.318 1.50 +K2W O6 C23 H16 109.120 1.50 +K2W C24 C23 C22 114.808 2.08 +K2W C24 C23 H16 108.980 1.50 +K2W C22 C23 H16 109.322 2.54 +K2W C23 C24 O5 111.425 3.00 +K2W C23 C24 H17 109.295 2.17 +K2W C23 C24 H18 109.295 2.17 +K2W O5 C24 H17 109.289 1.50 +K2W O5 C24 H18 109.289 1.50 +K2W H17 C24 H18 108.243 3.00 +K2W N4 C8 N5 129.210 1.50 +K2W N4 C8 H19 115.363 1.50 +K2W N5 C8 H19 115.427 1.50 +K2W C6 C9 N1 105.797 1.50 +K2W C6 C9 N5 126.355 1.50 +K2W N1 C9 N5 127.848 1.50 +K2W C5 N1 C9 105.958 1.50 +K2W C5 N1 C4 127.072 3.00 +K2W C9 N1 C4 126.969 2.94 +K2W C15 N10 C19 107.959 2.57 +K2W C15 N10 C20 126.303 3.00 +K2W C19 N10 C20 125.738 3.00 +K2W C17 N11 H20 119.818 3.00 +K2W C17 N11 H21 119.818 3.00 +K2W H20 N11 H21 120.363 3.00 +K2W C5 N2 C6 103.906 1.50 +K2W C7 N3 H22 119.818 3.00 +K2W C7 N3 H23 119.818 3.00 +K2W H22 N3 H23 120.363 3.00 +K2W C7 N4 C8 118.603 1.50 +K2W C9 N5 C8 111.101 1.50 +K2W C10 N6 C11 111.959 1.50 +K2W C10 N6 H24 107.412 3.00 +K2W C11 N6 H24 108.653 3.00 +K2W C16 N7 C15 106.990 3.00 +K2W C1 O1 H26 109.217 3.00 +K2W C4 O2 C3 109.526 3.00 +K2W C21 O3 H27 109.217 3.00 +K2W C22 O4 H28 109.389 3.00 +K2W C24 O5 H29 109.004 3.00 +K2W C23 O6 C20 109.502 2.85 +K2W C2 O7 H30 109.389 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -327,53 +405,51 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -K2W sp3_sp3_59 O7 C2 C3 C10 180.000 10.0 3 -K2W sp3_sp3_5 O1 C1 C2 O7 60.000 10.0 3 -K2W sp3_sp3_52 C1 C2 O7 H30 180.000 10.0 3 -K2W sp3_sp3_106 C14 C13 C12 C11 180.000 10.0 3 -K2W other_tor_3 C12 C13 C14 C15 180.000 10.0 1 -K2W other_tor_1 C13 C14 C15 N7 90.000 10.0 1 -K2W const_19 C17 C16 C19 N9 0.000 10.0 2 -K2W const_18 N7 C16 C17 N11 0.000 10.0 2 -K2W const_sp2_sp2_2 C17 C16 N7 C15 180.000 5.0 2 -K2W const_sp2_sp2_9 C16 C19 N10 C15 0.000 5.0 2 -K2W sp3_sp3_110 O6 C20 C21 O3 -60.000 10.0 3 -K2W sp2_sp3_7 C15 N10 C20 O6 150.000 10.0 6 -K2W sp3_sp3_26 N10 C20 O6 C23 -60.000 10.0 3 -K2W sp3_sp3_44 O3 C21 C22 O4 -60.000 10.0 3 -K2W sp3_sp3_118 C20 C21 O3 H27 180.000 10.0 3 -K2W sp3_sp3_49 C2 C1 O1 H26 180.000 10.0 3 -K2W const_sp2_sp2_7 C14 C15 N10 C19 180.000 5.0 2 -K2W const_sp2_sp2_4 C14 C15 N7 C16 180.000 5.0 2 -K2W sp3_sp3_23 C10 C3 O2 C4 180.000 10.0 3 -K2W sp3_sp3_64 N6 C10 C3 C2 180.000 10.0 3 -K2W sp2_sp2_7 N8 C17 N11 H20 0.000 5.0 2 -K2W sp3_sp3_35 O4 C22 C23 C24 60.000 10.0 3 -K2W sp3_sp3_121 C23 C22 O4 H28 180.000 10.0 3 -K2W sp3_sp3_94 O6 C23 C24 O5 180.000 10.0 3 -K2W sp3_sp3_29 C24 C23 O6 C20 180.000 10.0 3 -K2W sp3_sp3_103 C23 C24 O5 H29 180.000 10.0 3 -K2W const_45 N5 C8 N4 C7 0.000 10.0 2 -K2W const_47 N4 C8 N5 C9 0.000 10.0 2 -K2W const_35 C6 C9 N1 C5 0.000 10.0 2 -K2W const_49 C6 C9 N5 C8 0.000 10.0 2 -K2W sp3_sp3_14 O1 C1 C4 N1 -60.000 10.0 3 -K2W sp2_sp3_1 C5 N1 C4 C1 150.000 10.0 6 -K2W sp3_sp3_19 C1 C4 O2 C3 60.000 10.0 3 -K2W const_51 N2 C5 N1 C9 0.000 10.0 2 -K2W const_27 N1 C5 N2 C6 0.000 10.0 2 -K2W const_31 N2 C6 C9 N1 0.000 10.0 2 -K2W const_30 C7 C6 N2 C5 180.000 10.0 2 -K2W const_42 N2 C6 C7 N3 0.000 10.0 2 -K2W sp2_sp2_1 C6 C7 N3 H22 180.000 5.0 2 -K2W const_44 N3 C7 N4 C8 180.000 10.0 2 -K2W const_55 N9 C18 N8 C17 0.000 10.0 2 -K2W const_14 N11 C17 N8 C18 180.000 10.0 2 -K2W const_25 N8 C18 N9 C19 0.000 10.0 2 -K2W const_23 C16 C19 N9 C18 0.000 10.0 2 -K2W sp3_sp3_74 C3 C10 N6 C11 -60.000 10.0 3 -K2W sp3_sp3_85 N6 C11 C12 C13 180.000 10.0 3 -K2W sp3_sp3_79 C12 C11 N6 C10 180.000 10.0 3 +K2W sp3_sp3_1 O7 C2 C3 C10 180.000 10.0 3 +K2W sp3_sp3_2 O1 C1 C2 O7 60.000 10.0 3 +K2W sp3_sp3_3 C1 C2 O7 H30 180.000 10.0 3 +K2W const_0 C17 C16 C19 N9 0.000 0.0 1 +K2W const_1 N7 C16 C17 N11 0.000 0.0 1 +K2W const_2 C17 C16 N7 C15 180.000 0.0 1 +K2W const_3 C16 C19 N10 C15 0.000 0.0 1 +K2W sp3_sp3_4 O6 C20 C21 O3 -60.000 10.0 3 +K2W sp2_sp3_1 C15 N10 C20 O6 150.000 20.0 6 +K2W sp3_sp3_5 N10 C20 O6 C23 -60.000 10.0 3 +K2W sp3_sp3_6 O3 C21 C22 O4 -60.000 10.0 3 +K2W sp3_sp3_7 C20 C21 O3 H27 180.000 10.0 3 +K2W sp3_sp3_8 C2 C1 O1 H26 180.000 10.0 3 +K2W const_4 C14 C15 N10 C19 180.000 0.0 1 +K2W const_5 C14 C15 N7 C16 180.000 0.0 1 +K2W sp3_sp3_9 C10 C3 O2 C4 180.000 10.0 3 +K2W sp3_sp3_10 N6 C10 C3 C2 180.000 10.0 3 +K2W sp2_sp2_1 N8 C17 N11 H20 0.000 5.0 2 +K2W sp3_sp3_11 O4 C22 C23 C24 60.000 10.0 3 +K2W sp3_sp3_12 C23 C22 O4 H28 180.000 10.0 3 +K2W sp3_sp3_13 O6 C23 C24 O5 180.000 10.0 3 +K2W sp3_sp3_14 C24 C23 O6 C20 180.000 10.0 3 +K2W sp3_sp3_15 C23 C24 O5 H29 180.000 10.0 3 +K2W const_6 N5 C8 N4 C7 0.000 0.0 1 +K2W const_7 N4 C8 N5 C9 0.000 0.0 1 +K2W const_8 C6 C9 N1 C5 0.000 0.0 1 +K2W const_9 C6 C9 N5 C8 0.000 0.0 1 +K2W sp3_sp3_16 O1 C1 C4 N1 -60.000 10.0 3 +K2W sp2_sp3_2 C5 N1 C4 C1 150.000 20.0 6 +K2W sp3_sp3_17 C1 C4 O2 C3 60.000 10.0 3 +K2W const_10 N2 C5 N1 C9 0.000 0.0 1 +K2W const_11 N1 C5 N2 C6 0.000 0.0 1 +K2W const_12 N2 C6 C9 N1 0.000 0.0 1 +K2W const_13 C7 C6 N2 C5 180.000 0.0 1 +K2W const_14 N2 C6 C7 N3 0.000 0.0 1 +K2W sp2_sp2_2 C6 C7 N3 H22 180.000 5.0 2 +K2W const_15 N3 C7 N4 C8 180.000 0.0 1 +K2W const_16 N9 C18 N8 C17 0.000 0.0 1 +K2W const_17 N11 C17 N8 C18 180.000 0.0 1 +K2W const_18 N8 C18 N9 C19 0.000 0.0 1 +K2W const_19 C16 C19 N9 C18 0.000 0.0 1 +K2W sp3_sp3_18 C3 C10 N6 C11 -60.000 10.0 3 +K2W sp3_sp3_19 N6 C11 C12 C13 180.000 10.0 3 +K2W sp3_sp3_20 C12 C11 N6 C10 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -382,72 +458,125 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -K2W chir_1 C2 O7 C3 C1 positive -K2W chir_2 C3 O2 C2 C10 negative -K2W chir_3 C4 O2 N1 C1 negative -K2W chir_4 C20 O6 N10 C21 negative -K2W chir_5 C21 O3 C20 C22 negative -K2W chir_6 C1 O1 C4 C2 negative -K2W chir_7 C22 O4 C23 C21 positive -K2W chir_8 C23 O6 C22 C24 negative -K2W chir_9 N6 C10 C11 H24 both +K2W chir_1 C2 O7 C3 C1 positive +K2W chir_2 C3 O2 C2 C10 negative +K2W chir_3 C4 O2 N1 C1 negative +K2W chir_4 C20 O6 N10 C21 negative +K2W chir_5 C21 O3 C20 C22 negative +K2W chir_6 C1 O1 C4 C2 negative +K2W chir_7 C22 O4 C23 C21 positive +K2W chir_8 C23 O6 C22 C24 negative +K2W chir_9 N6 C10 C11 H24 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -K2W plan-1 C14 0.020 -K2W plan-1 C15 0.020 -K2W plan-1 C16 0.020 -K2W plan-1 C17 0.020 -K2W plan-1 C18 0.020 -K2W plan-1 C19 0.020 -K2W plan-1 C20 0.020 -K2W plan-1 H11 0.020 -K2W plan-1 N10 0.020 -K2W plan-1 N11 0.020 -K2W plan-1 N7 0.020 -K2W plan-1 N8 0.020 -K2W plan-1 N9 0.020 -K2W plan-2 C4 0.020 -K2W plan-2 C5 0.020 -K2W plan-2 C6 0.020 -K2W plan-2 C7 0.020 -K2W plan-2 C8 0.020 -K2W plan-2 C9 0.020 -K2W plan-2 H19 0.020 -K2W plan-2 H4 0.020 -K2W plan-2 N1 0.020 -K2W plan-2 N2 0.020 -K2W plan-2 N3 0.020 -K2W plan-2 N4 0.020 -K2W plan-2 N5 0.020 -K2W plan-3 C17 0.020 -K2W plan-3 H20 0.020 -K2W plan-3 H21 0.020 -K2W plan-3 N11 0.020 -K2W plan-4 C7 0.020 -K2W plan-4 H22 0.020 -K2W plan-4 H23 0.020 -K2W plan-4 N3 0.020 +K2W plan-1 C16 0.020 +K2W plan-1 C17 0.020 +K2W plan-1 C18 0.020 +K2W plan-1 C19 0.020 +K2W plan-1 H11 0.020 +K2W plan-1 N10 0.020 +K2W plan-1 N11 0.020 +K2W plan-1 N7 0.020 +K2W plan-1 N8 0.020 +K2W plan-1 N9 0.020 +K2W plan-2 C14 0.020 +K2W plan-2 C15 0.020 +K2W plan-2 C16 0.020 +K2W plan-2 C17 0.020 +K2W plan-2 C19 0.020 +K2W plan-2 C20 0.020 +K2W plan-2 N10 0.020 +K2W plan-2 N7 0.020 +K2W plan-2 N9 0.020 +K2W plan-3 C6 0.020 +K2W plan-3 C7 0.020 +K2W plan-3 C8 0.020 +K2W plan-3 C9 0.020 +K2W plan-3 H19 0.020 +K2W plan-3 N1 0.020 +K2W plan-3 N2 0.020 +K2W plan-3 N3 0.020 +K2W plan-3 N4 0.020 +K2W plan-3 N5 0.020 +K2W plan-4 C4 0.020 +K2W plan-4 C5 0.020 +K2W plan-4 C6 0.020 +K2W plan-4 C7 0.020 +K2W plan-4 C9 0.020 +K2W plan-4 H4 0.020 +K2W plan-4 N1 0.020 +K2W plan-4 N2 0.020 +K2W plan-4 N5 0.020 +K2W plan-5 C17 0.020 +K2W plan-5 H20 0.020 +K2W plan-5 H21 0.020 +K2W plan-5 N11 0.020 +K2W plan-6 C7 0.020 +K2W plan-6 H22 0.020 +K2W plan-6 H23 0.020 +K2W plan-6 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +K2W ring-1 C2 NO +K2W ring-1 C3 NO +K2W ring-1 C4 NO +K2W ring-1 C1 NO +K2W ring-1 O2 NO +K2W ring-2 N8 YES +K2W ring-2 N9 YES +K2W ring-2 C16 YES +K2W ring-2 C18 YES +K2W ring-2 C19 YES +K2W ring-2 C17 YES +K2W ring-3 C16 YES +K2W ring-3 C19 YES +K2W ring-3 C15 YES +K2W ring-3 N10 YES +K2W ring-3 N7 YES +K2W ring-4 C20 NO +K2W ring-4 C21 NO +K2W ring-4 C22 NO +K2W ring-4 C23 NO +K2W ring-4 O6 NO +K2W ring-5 C6 YES +K2W ring-5 C7 YES +K2W ring-5 C8 YES +K2W ring-5 C9 YES +K2W ring-5 N4 YES +K2W ring-5 N5 YES +K2W ring-6 C5 YES +K2W ring-6 C6 YES +K2W ring-6 C9 YES +K2W ring-6 N1 YES +K2W ring-6 N2 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -K2W InChI InChI 1.03 InChI=1S/C24H29N11O7/c25-19-13-21(30-7-28-19)34(9-32-13)23-17(39)15(37)10(41-23)5-27-4-2-1-3-12-33-14-20(26)29-8-31-22(14)35(12)24-18(40)16(38)11(6-36)42-24/h7-11,15-18,23-24,27,36-40H,2,4-6H2,(H2,25,28,30)(H2,26,29,31)/t10-,11-,15-,16-,17-,18-,23-,24-/m1/s1 -K2W InChIKey InChI 1.03 HUYGUSYCJOKUJB-KRSQEUQLSA-N -K2W SMILES_CANONICAL CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CNCCC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O -K2W SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CNCCC#Cc4nc5c(N)ncnc5n4[CH]6O[CH](CO)[CH](O)[CH]6O)[CH](O)[CH]3O -K2W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CNCCC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)O)N)O)O)N -K2W SMILES "OpenEye OEToolkits" 2.0.7 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CNCCC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CO)O)O)N)O)O)N +K2W InChI InChI 1.03 "InChI=1S/C24H29N11O7/c25-19-13-21(30-7-28-19)34(9-32-13)23-17(39)15(37)10(41-23)5-27-4-2-1-3-12-33-14-20(26)29-8-31-22(14)35(12)24-18(40)16(38)11(6-36)42-24/h7-11,15-18,23-24,27,36-40H,2,4-6H2,(H2,25,28,30)(H2,26,29,31)/t10-,11-,15-,16-,17-,18-,23-,24-/m1/s1" +K2W InChIKey InChI 1.03 HUYGUSYCJOKUJB-KRSQEUQLSA-N +K2W SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CNCCC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O" +K2W SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CNCCC#Cc4nc5c(N)ncnc5n4[CH]6O[CH](CO)[CH](O)[CH]6O)[CH](O)[CH]3O" +K2W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CNCCC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)O)N)O)O)N" +K2W SMILES "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CNCCC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CO)O)O)N)O)O)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -K2W acedrg 243 "dictionary generator" -K2W acedrg_database 11 "data source" -K2W rdkit 2017.03.2 "Chemoinformatics tool" -K2W refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +K2W acedrg 326 "dictionary generator" +K2W acedrg_database 12 "data source" +K2W rdkit 2023.03.3 "Chemoinformatics tool" +K2W servalcat 0.4.120 'optimization tool' diff --git a/k/K38.cif b/k/K38.cif index 16372a879..ab9d1f19b 100644 --- a/k/K38.cif +++ b/k/K38.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,170 +7,245 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -K38 K38 (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynylamino]methyl]oxolane-3,4-diol NON-POLYMER 68 41 . -# +K38 K38 "(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynylamino]methyl]oxolane-3,4-diol" NON-POLYMER 68 41 . + data_comp_K38 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -K38 N1 N NRD6 0 20.350 6.079 8.392 -K38 C2 C CR16 0 20.363 7.355 8.811 -K38 C4 C CR56 0 18.183 7.629 8.584 -K38 C5 C CR56 0 18.008 6.334 8.136 -K38 C6 C CR6 0 19.161 5.525 8.039 -K38 "C1'" C CH1 0 19.698 8.061 13.324 -K38 "C2'" C CH1 0 19.152 8.053 14.759 -K38 "C3'" C CH1 0 17.783 7.368 14.627 -K38 "C4'" C CH1 0 17.930 6.559 13.335 -K38 "C5'" C CH2 0 16.637 6.238 12.616 -K38 C8 C CR15 0 16.063 7.231 8.149 -K38 CAF C CH1 0 16.615 9.571 8.993 -K38 CAG C CH1 0 15.719 10.331 8.011 -K38 CAH C CH1 0 14.357 10.307 8.712 -K38 CAI C CH1 0 14.772 10.359 10.177 -K38 CAJ C CH2 0 13.730 9.875 11.171 -K38 CAL C CH2 0 14.995 10.558 13.207 -K38 CAM C CSP 0 16.451 10.431 13.089 -K38 CAN C CSP 0 17.644 10.368 12.928 -K38 CAO C CR5 0 19.027 10.425 12.582 -K38 CAQ C CR56 0 21.144 9.869 12.311 -K38 CAS C CR16 0 23.291 9.963 11.784 -K38 CAU C CR6 0 22.035 11.866 11.351 -K38 CAV C CR56 0 20.924 11.164 11.871 -K38 N3 N NRD6 0 19.346 8.207 8.942 -K38 N6 N NH2 0 19.143 4.261 7.624 -K38 N7 N NRD5 0 16.666 6.099 7.865 -K38 N9 N NT 0 16.937 8.200 8.586 -K38 NAK N NT1 0 14.301 9.491 12.468 -K38 NAP N NT 0 19.937 9.397 12.769 -K38 NAR N NRD6 0 22.317 9.207 12.293 -K38 NAT N NRD6 0 23.231 11.222 11.321 -K38 NAW N NRD5 0 19.587 11.514 12.045 -K38 NAX N NH2 0 21.970 13.114 10.894 -K38 "O2'" O OH1 0 20.032 7.368 15.625 -K38 "O3'" O OH1 0 17.479 6.515 15.724 -K38 "O4'" O O2 0 18.755 7.407 12.503 -K38 "O5'" O OH1 0 16.018 7.407 12.098 -K38 OBH O O2 0 15.934 9.503 10.226 -K38 OBI O OH1 0 13.536 11.419 8.375 -K38 OBJ O OH1 0 16.200 11.642 7.800 -K38 H1 H H 0 21.213 7.696 9.045 -K38 H2 H H 0 20.547 7.548 13.309 -K38 H3 H H 0 19.035 8.985 15.085 -K38 H4 H H 0 17.070 8.047 14.519 -K38 H5 H H 0 18.413 5.725 13.521 -K38 H6 H H 0 16.022 5.797 13.240 -K38 H7 H H 0 16.823 5.617 11.880 -K38 H8 H H 0 15.135 7.356 8.053 -K38 H9 H H 0 17.450 10.077 9.111 -K38 H10 H H 0 15.668 9.850 7.142 -K38 H11 H H 0 13.883 9.458 8.515 -K38 H12 H H 0 15.040 11.282 10.405 -K38 H13 H H 0 13.262 9.103 10.786 -K38 H14 H H 0 13.074 10.592 11.311 -K38 H15 H H 0 14.714 11.434 12.861 -K38 H16 H H 0 14.740 10.511 14.154 -K38 H17 H H 0 24.143 9.555 11.743 -K38 H18 H H 0 19.550 3.643 8.094 -K38 H19 H H 0 18.723 4.053 6.882 -K38 H20 H H 0 13.652 9.133 12.948 -K38 H22 H H 0 21.291 13.359 10.395 -K38 H23 H H 0 22.605 13.684 11.094 -K38 H24 H H 0 20.066 6.548 15.405 -K38 H25 H H 0 17.083 6.970 16.322 -K38 H26 H H 0 15.447 7.181 11.513 -K38 H27 H H 0 12.811 11.365 8.814 -K38 H28 H H 0 15.795 11.983 7.136 +K38 N1 N1 N N20 0 -8.912 2.866 -0.793 +K38 C2 C1 C CR16 0 -8.069 2.951 -1.828 +K38 C4 C2 C CR56 0 -6.870 1.199 -1.224 +K38 C5 C3 C CR56 0 -7.658 0.988 -0.108 +K38 C6 C4 C CR6 0 -8.732 1.871 0.110 +K38 "C1'" C5 C CH1 0 3.891 -1.218 0.235 +K38 "C2'" C6 C CH1 0 3.839 0.039 -0.648 +K38 "C3'" C7 C CH1 0 5.170 -0.026 -1.414 +K38 "C4'" C8 C CH1 0 5.440 -1.533 -1.508 +K38 "C5'" C9 C CH2 0 6.888 -1.951 -1.647 +K38 C8 C10 C CR15 0 -6.174 -0.531 -0.077 +K38 CAF C11 C CH1 0 -4.828 0.007 -2.178 +K38 CAG C12 C CH1 0 -3.829 1.170 -2.277 +K38 CAH C13 C CH1 0 -2.455 0.477 -2.264 +K38 CAI C14 C CH1 0 -2.711 -0.829 -1.501 +K38 CAJ C15 C CH2 0 -2.494 -0.821 0.002 +K38 CAL C16 C CH2 0 -0.824 -1.230 1.831 +K38 CAM C17 C CSP 0 0.603 -1.120 2.153 +K38 CAN C18 C CSP 0 1.770 -1.003 2.385 +K38 CAO C19 C CR5 0 3.163 -0.841 2.613 +K38 CAQ C20 C CR56 0 5.349 -0.707 2.272 +K38 CAS C21 C CR16 0 7.511 -0.444 2.629 +K38 CAU C22 C CR6 0 6.133 -0.224 4.476 +K38 CAV C23 C CR56 0 5.057 -0.484 3.605 +K38 N3 N2 N N20 0 -7.032 2.178 -2.132 +K38 N6 N3 N NH2 0 -9.568 1.780 1.145 +K38 N7 N4 N N20 0 -7.207 -0.110 0.609 +K38 N9 N5 N NH0 0 -5.906 0.215 -1.200 +K38 NAK N6 N N31 0 -1.083 -1.013 0.391 +K38 NAP N7 N NH0 0 4.141 -0.936 1.651 +K38 NAR N8 N N20 0 6.575 -0.700 1.722 +K38 NAT N9 N N20 0 7.377 -0.210 3.939 +K38 NAW N10 N N20 0 3.701 -0.570 3.799 +K38 NAX N11 N NH2 0 5.990 0.010 5.781 +K38 "O2'" O1 O OH1 0 2.694 -0.006 -1.478 +K38 "O3'" O2 O OH1 0 5.096 0.523 -2.726 +K38 "O4'" O3 O O2 0 4.920 -2.064 -0.272 +K38 "O5'" O4 O OH1 0 7.404 -1.658 -2.935 +K38 OBH O5 O O2 0 -4.085 -1.151 -1.801 +K38 OBI O6 O OH1 0 -1.983 0.202 -3.580 +K38 OBJ O7 O OH1 0 -4.041 1.922 -3.456 +K38 H1 H1 H H 0 -8.237 3.661 -2.430 +K38 H2 H2 H H 0 3.015 -1.722 0.144 +K38 H3 H3 H H 0 3.817 0.849 -0.077 +K38 H4 H4 H H 0 5.881 0.434 -0.895 +K38 H5 H5 H H 0 4.927 -1.914 -2.268 +K38 H6 H6 H H 0 7.433 -1.498 -0.969 +K38 H7 H7 H H 0 6.957 -2.914 -1.485 +K38 H8 H8 H H 0 -5.660 -1.277 0.180 +K38 H9 H9 H H 0 -5.239 -0.155 -3.093 +K38 H10 H10 H H 0 -3.918 1.751 -1.479 +K38 H11 H11 H H 0 -1.795 1.044 -1.787 +K38 H12 H12 H H 0 -2.137 -1.539 -1.879 +K38 H13 H13 H H 0 -3.037 -1.540 0.394 +K38 H14 H14 H H 0 -2.814 0.032 0.371 +K38 H15 H15 H H 0 -1.143 -2.124 2.084 +K38 H16 H16 H H 0 -1.321 -0.566 2.358 +K38 H17 H17 H H 0 8.399 -0.425 2.303 +K38 H18 H18 H H 0 -10.226 2.359 1.237 +K38 H19 H19 H H 0 -9.464 1.138 1.739 +K38 H20 H20 H H 0 -0.626 -0.318 0.106 +K38 H22 H22 H H 0 6.696 0.170 6.283 +K38 H23 H23 H H 0 5.187 0.004 6.143 +K38 H24 H24 H H 0 2.593 0.726 -1.880 +K38 H25 H25 H H 0 5.062 1.363 -2.694 +K38 H26 H26 H H 0 8.212 -1.908 -2.972 +K38 H27 H27 H H 0 -1.175 -0.036 -3.566 +K38 H28 H28 H H 0 -4.723 2.410 -3.380 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +K38 N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +K38 C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +K38 C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +K38 C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +K38 C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +K38 "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<2>,1|C<3>,1|C<4>,1|O<2>,2|H<1>,2|N<2>} +K38 "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +K38 "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +K38 "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +K38 "C5'" C(C[5]C[5]O[5]H)(OH)(H)2 +K38 C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +K38 CAF C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +K38 CAG C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +K38 CAH C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +K38 CAI C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H){1|N<3>,1|O<2>,2|H<1>} +K38 CAJ C(C[5]C[5]O[5]H)(NCH)(H)2 +K38 CAL C(NCH)(CC)(H)2 +K38 CAM C(CC[5a])(CHHN) +K38 CAN C(C[5a]N[5a]2)(CC) +K38 CAO C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(CC){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +K38 CAQ C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<2>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,2|H<1>} +K38 CAS C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +K38 CAU C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +K38 CAV C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>} +K38 N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +K38 N6 N(C[6a]C[5a,6a]N[6a])(H)2 +K38 N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +K38 N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +K38 NAK N(CC[5]HH)(CCHH)(H) +K38 NAP N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]C){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +K38 NAR N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +K38 NAT N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +K38 NAW N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<4>,1|N<3>,2|N<2>} +K38 NAX N(C[6a]C[5a,6a]N[6a])(H)2 +K38 "O2'" O(C[5]C[5]2H)(H) +K38 "O3'" O(C[5]C[5]2H)(H) +K38 "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +K38 "O5'" O(CC[5]HH)(H) +K38 OBH O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +K38 OBI O(C[5]C[5]2H)(H) +K38 OBJ O(C[5]C[5]2H)(H) +K38 H1 H(C[6a]N[6a]2) +K38 H2 H(C[5]N[5a]C[5]O[5]) +K38 H3 H(C[5]C[5]2O) +K38 H4 H(C[5]C[5]2O) +K38 H5 H(C[5]C[5]O[5]C) +K38 H6 H(CC[5]HO) +K38 H7 H(CC[5]HO) +K38 H8 H(C[5a]N[5a]2) +K38 H9 H(C[5]N[5a]C[5]O[5]) +K38 H10 H(C[5]C[5]2O) +K38 H11 H(C[5]C[5]2O) +K38 H12 H(C[5]C[5]O[5]C) +K38 H13 H(CC[5]HN) +K38 H14 H(CC[5]HN) +K38 H15 H(CCHN) +K38 H16 H(CCHN) +K38 H17 H(C[6a]N[6a]2) +K38 H18 H(NC[6a]H) +K38 H19 H(NC[6a]H) +K38 H20 H(NCC) +K38 H22 H(NC[6a]H) +K38 H23 H(NC[6a]H) +K38 H24 H(OC[5]) +K38 H25 H(OC[5]) +K38 H26 H(OC) +K38 H27 H(OC[5]) +K38 H28 H(OC[5]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -K38 C6 N6 SINGLE n 1.330 0.0100 1.330 0.0100 -K38 C5 C6 SINGLE y 1.408 0.0100 1.408 0.0100 -K38 N1 C6 DOUBLE y 1.354 0.0100 1.354 0.0100 -K38 C5 N7 SINGLE y 1.388 0.0100 1.388 0.0100 -K38 C8 N7 DOUBLE y 1.310 0.0100 1.310 0.0100 -K38 C4 C5 DOUBLE y 1.381 0.0100 1.381 0.0100 -K38 N1 C2 SINGLE y 1.339 0.0100 1.339 0.0100 -K38 C8 N9 SINGLE y 1.372 0.0200 1.372 0.0200 -K38 CAG OBJ SINGLE n 1.411 0.0100 1.411 0.0100 -K38 CAG CAH SINGLE n 1.531 0.0100 1.531 0.0100 -K38 CAF CAG SINGLE n 1.525 0.0100 1.525 0.0100 -K38 CAH OBI SINGLE n 1.422 0.0100 1.422 0.0100 -K38 C4 N9 SINGLE y 1.372 0.0100 1.372 0.0100 -K38 C4 N3 SINGLE y 1.343 0.0100 1.343 0.0100 -K38 CAF N9 SINGLE n 1.458 0.0200 1.458 0.0200 -K38 C2 N3 DOUBLE y 1.330 0.0100 1.330 0.0100 -K38 CAH CAI SINGLE n 1.528 0.0117 1.528 0.0117 -K38 CAF OBH SINGLE n 1.409 0.0100 1.409 0.0100 -K38 CAI OBH SINGLE n 1.446 0.0100 1.446 0.0100 -K38 CAI CAJ SINGLE n 1.516 0.0118 1.516 0.0118 -K38 CAJ NAK SINGLE n 1.465 0.0114 1.465 0.0114 -K38 CAU NAX SINGLE n 1.330 0.0100 1.330 0.0100 -K38 CAU NAT SINGLE y 1.354 0.0100 1.354 0.0100 -K38 CAU CAV DOUBLE y 1.409 0.0100 1.409 0.0100 -K38 CAS NAT DOUBLE y 1.339 0.0100 1.339 0.0100 -K38 CAL NAK SINGLE n 1.469 0.0136 1.469 0.0136 -K38 CAV NAW SINGLE y 1.391 0.0100 1.391 0.0100 -K38 CAO NAW DOUBLE y 1.333 0.0200 1.333 0.0200 -K38 CAQ CAV SINGLE y 1.383 0.0100 1.383 0.0100 -K38 CAS NAR SINGLE y 1.330 0.0100 1.330 0.0100 -K38 CAN CAO SINGLE n 1.425 0.0114 1.425 0.0114 -K38 CAO NAP SINGLE y 1.376 0.0200 1.376 0.0200 -K38 CAM CAN TRIPLE n 1.192 0.0100 1.192 0.0100 -K38 "C5'" "O5'" SINGLE n 1.421 0.0131 1.421 0.0131 -K38 "C4'" "C5'" SINGLE n 1.511 0.0177 1.511 0.0177 -K38 CAQ NAR DOUBLE y 1.341 0.0100 1.341 0.0100 -K38 CAQ NAP SINGLE y 1.372 0.0100 1.372 0.0100 -K38 CAL CAM SINGLE n 1.464 0.0133 1.464 0.0133 -K38 "C4'" "O4'" SINGLE n 1.451 0.0100 1.451 0.0100 -K38 "C1'" "O4'" SINGLE n 1.412 0.0100 1.412 0.0100 -K38 "C1'" NAP SINGLE n 1.451 0.0191 1.451 0.0191 -K38 "C3'" "C4'" SINGLE n 1.535 0.0100 1.535 0.0100 -K38 "C1'" "C2'" SINGLE n 1.527 0.0100 1.527 0.0100 -K38 "C2'" "C3'" SINGLE n 1.531 0.0100 1.531 0.0100 -K38 "C2'" "O2'" SINGLE n 1.411 0.0100 1.411 0.0100 -K38 "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 -K38 C2 H1 SINGLE n 1.082 0.0130 0.945 0.0200 -K38 "C1'" H2 SINGLE n 1.089 0.0100 0.993 0.0200 -K38 "C2'" H3 SINGLE n 1.089 0.0100 0.994 0.0200 -K38 "C3'" H4 SINGLE n 1.089 0.0100 0.992 0.0200 -K38 "C4'" H5 SINGLE n 1.089 0.0100 0.981 0.0200 -K38 "C5'" H6 SINGLE n 1.089 0.0100 0.981 0.0200 -K38 "C5'" H7 SINGLE n 1.089 0.0100 0.981 0.0200 -K38 C8 H8 SINGLE n 1.082 0.0130 0.942 0.0170 -K38 CAF H9 SINGLE n 1.089 0.0100 0.984 0.0200 -K38 CAG H10 SINGLE n 1.089 0.0100 0.994 0.0200 -K38 CAH H11 SINGLE n 1.089 0.0100 0.992 0.0200 -K38 CAI H12 SINGLE n 1.089 0.0100 0.988 0.0100 -K38 CAJ H13 SINGLE n 1.089 0.0100 0.982 0.0100 -K38 CAJ H14 SINGLE n 1.089 0.0100 0.982 0.0100 -K38 CAL H15 SINGLE n 1.089 0.0100 0.981 0.0131 -K38 CAL H16 SINGLE n 1.089 0.0100 0.981 0.0131 -K38 CAS H17 SINGLE n 1.082 0.0130 0.945 0.0200 -K38 N6 H18 SINGLE n 1.016 0.0100 0.877 0.0200 -K38 N6 H19 SINGLE n 1.016 0.0100 0.877 0.0200 -K38 NAK H20 SINGLE n 1.036 0.0160 0.882 0.0200 -K38 NAX H22 SINGLE n 1.016 0.0100 0.877 0.0200 -K38 NAX H23 SINGLE n 1.016 0.0100 0.877 0.0200 -K38 "O2'" H24 SINGLE n 0.970 0.0120 0.849 0.0200 -K38 "O3'" H25 SINGLE n 0.970 0.0120 0.849 0.0200 -K38 "O5'" H26 SINGLE n 0.970 0.0120 0.848 0.0200 -K38 OBI H27 SINGLE n 0.970 0.0120 0.849 0.0200 -K38 OBJ H28 SINGLE n 0.970 0.0120 0.849 0.0200 +K38 C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +K38 C5 C6 SINGLE y 1.407 0.0100 1.407 0.0100 +K38 N1 C6 DOUBLE y 1.355 0.0106 1.355 0.0106 +K38 C5 N7 SINGLE y 1.388 0.0100 1.388 0.0100 +K38 C8 N7 DOUBLE y 1.311 0.0100 1.311 0.0100 +K38 C4 C5 DOUBLE y 1.382 0.0100 1.382 0.0100 +K38 N1 C2 SINGLE y 1.338 0.0100 1.338 0.0100 +K38 C8 N9 SINGLE y 1.371 0.0100 1.371 0.0100 +K38 CAG OBJ SINGLE n 1.412 0.0100 1.412 0.0100 +K38 CAG CAH SINGLE n 1.532 0.0103 1.532 0.0103 +K38 CAF CAG SINGLE n 1.528 0.0100 1.528 0.0100 +K38 CAH OBI SINGLE n 1.422 0.0100 1.422 0.0100 +K38 C4 N9 SINGLE y 1.374 0.0101 1.374 0.0101 +K38 C4 N3 SINGLE y 1.344 0.0100 1.344 0.0100 +K38 CAF N9 SINGLE n 1.462 0.0102 1.462 0.0102 +K38 C2 N3 DOUBLE y 1.329 0.0100 1.329 0.0100 +K38 CAH CAI SINGLE n 1.527 0.0118 1.527 0.0118 +K38 CAF OBH SINGLE n 1.423 0.0100 1.423 0.0100 +K38 CAI OBH SINGLE n 1.444 0.0100 1.444 0.0100 +K38 CAI CAJ SINGLE n 1.504 0.0122 1.504 0.0122 +K38 CAJ NAK SINGLE n 1.465 0.0150 1.465 0.0150 +K38 CAU NAX SINGLE n 1.332 0.0107 1.332 0.0107 +K38 CAU NAT SINGLE y 1.355 0.0106 1.355 0.0106 +K38 CAU CAV DOUBLE y 1.408 0.0100 1.408 0.0100 +K38 CAS NAT DOUBLE y 1.338 0.0100 1.338 0.0100 +K38 CAL NAK SINGLE n 1.469 0.0153 1.469 0.0153 +K38 CAV NAW SINGLE y 1.381 0.0200 1.381 0.0200 +K38 CAO NAW DOUBLE y 1.331 0.0146 1.331 0.0146 +K38 CAQ CAV SINGLE y 1.383 0.0118 1.383 0.0118 +K38 CAS NAR SINGLE y 1.329 0.0100 1.329 0.0100 +K38 CAN CAO SINGLE n 1.421 0.0100 1.421 0.0100 +K38 CAO NAP SINGLE y 1.371 0.0100 1.371 0.0100 +K38 CAM CAN TRIPLE n 1.196 0.0100 1.196 0.0100 +K38 "C5'" "O5'" SINGLE n 1.418 0.0110 1.418 0.0110 +K38 "C4'" "C5'" SINGLE n 1.511 0.0100 1.511 0.0100 +K38 CAQ NAR DOUBLE y 1.343 0.0114 1.343 0.0114 +K38 CAQ NAP SINGLE y 1.373 0.0100 1.373 0.0100 +K38 CAL CAM SINGLE n 1.467 0.0100 1.467 0.0100 +K38 "C4'" "O4'" SINGLE n 1.444 0.0100 1.444 0.0100 +K38 "C1'" "O4'" SINGLE n 1.423 0.0100 1.423 0.0100 +K38 "C1'" NAP SINGLE n 1.457 0.0116 1.457 0.0116 +K38 "C3'" "C4'" SINGLE n 1.532 0.0100 1.532 0.0100 +K38 "C1'" "C2'" SINGLE n 1.530 0.0107 1.530 0.0107 +K38 "C2'" "C3'" SINGLE n 1.532 0.0103 1.532 0.0103 +K38 "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 +K38 "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 +K38 C2 H1 SINGLE n 1.085 0.0150 0.946 0.0200 +K38 "C1'" H2 SINGLE n 1.092 0.0100 1.016 0.0200 +K38 "C2'" H3 SINGLE n 1.092 0.0100 0.991 0.0200 +K38 "C3'" H4 SINGLE n 1.092 0.0100 0.991 0.0200 +K38 "C4'" H5 SINGLE n 1.092 0.0100 0.990 0.0200 +K38 "C5'" H6 SINGLE n 1.092 0.0100 0.979 0.0200 +K38 "C5'" H7 SINGLE n 1.092 0.0100 0.979 0.0200 +K38 C8 H8 SINGLE n 1.085 0.0150 0.942 0.0168 +K38 CAF H9 SINGLE n 1.092 0.0100 1.016 0.0200 +K38 CAG H10 SINGLE n 1.092 0.0100 0.991 0.0200 +K38 CAH H11 SINGLE n 1.092 0.0100 0.991 0.0200 +K38 CAI H12 SINGLE n 1.092 0.0100 0.989 0.0200 +K38 CAJ H13 SINGLE n 1.092 0.0100 0.981 0.0171 +K38 CAJ H14 SINGLE n 1.092 0.0100 0.981 0.0171 +K38 CAL H15 SINGLE n 1.092 0.0100 0.982 0.0153 +K38 CAL H16 SINGLE n 1.092 0.0100 0.982 0.0153 +K38 CAS H17 SINGLE n 1.085 0.0150 0.946 0.0200 +K38 N6 H18 SINGLE n 1.013 0.0120 0.880 0.0200 +K38 N6 H19 SINGLE n 1.013 0.0120 0.880 0.0200 +K38 NAK H20 SINGLE n 1.018 0.0520 0.874 0.0200 +K38 NAX H22 SINGLE n 1.013 0.0120 0.880 0.0200 +K38 NAX H23 SINGLE n 1.013 0.0120 0.880 0.0200 +K38 "O2'" H24 SINGLE n 0.972 0.0180 0.839 0.0200 +K38 "O3'" H25 SINGLE n 0.972 0.0180 0.839 0.0200 +K38 "O5'" H26 SINGLE n 0.972 0.0180 0.846 0.0200 +K38 OBI H27 SINGLE n 0.972 0.0180 0.839 0.0200 +K38 OBJ H28 SINGLE n 0.972 0.0180 0.839 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -179,132 +253,133 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -K38 C6 N1 C2 118.521 1.50 -K38 N1 C2 N3 129.332 1.50 -K38 N1 C2 H1 115.313 1.50 -K38 N3 C2 H1 115.355 1.50 -K38 C5 C4 N9 107.666 1.69 -K38 C5 C4 N3 126.489 1.50 -K38 N9 C4 N3 125.845 1.50 -K38 C6 C5 N7 132.145 1.50 -K38 C6 C5 C4 117.267 1.50 -K38 N7 C5 C4 110.588 1.50 -K38 N6 C6 C5 123.792 1.50 -K38 N6 C6 N1 118.799 1.50 -K38 C5 C6 N1 117.409 1.50 -K38 "O4'" "C1'" NAP 108.167 1.51 -K38 "O4'" "C1'" "C2'" 106.047 1.50 -K38 "O4'" "C1'" H2 109.807 1.50 -K38 NAP "C1'" "C2'" 113.752 2.20 -K38 NAP "C1'" H2 109.246 1.50 -K38 "C2'" "C1'" H2 109.015 1.50 -K38 "C1'" "C2'" "C3'" 101.239 1.50 -K38 "C1'" "C2'" "O2'" 111.715 2.69 -K38 "C1'" "C2'" H3 110.636 1.70 -K38 "C3'" "C2'" "O2'" 112.782 2.45 -K38 "C3'" "C2'" H3 110.596 1.51 -K38 "O2'" "C2'" H3 110.448 1.97 -K38 "C4'" "C3'" "C2'" 102.602 1.50 -K38 "C4'" "C3'" "O3'" 111.281 2.46 -K38 "C4'" "C3'" H4 110.452 2.54 -K38 "C2'" "C3'" "O3'" 111.581 2.83 -K38 "C2'" "C3'" H4 110.504 1.75 -K38 "O3'" "C3'" H4 110.380 1.67 -K38 "C5'" "C4'" "O4'" 109.170 1.50 -K38 "C5'" "C4'" "C3'" 114.598 1.97 -K38 "C5'" "C4'" H5 109.037 1.87 -K38 "O4'" "C4'" "C3'" 105.388 1.50 -K38 "O4'" "C4'" H5 108.947 1.50 -K38 "C3'" "C4'" H5 109.363 1.86 -K38 "O5'" "C5'" "C4'" 111.279 1.98 -K38 "O5'" "C5'" H6 109.280 1.50 -K38 "O5'" "C5'" H7 109.280 1.50 -K38 "C4'" "C5'" H6 109.326 2.00 -K38 "C4'" "C5'" H7 109.326 2.00 -K38 H6 "C5'" H7 108.248 2.26 -K38 N7 C8 N9 112.130 1.94 -K38 N7 C8 H8 123.170 1.50 -K38 N9 C8 H8 124.701 2.19 -K38 CAG CAF N9 113.752 2.20 -K38 CAG CAF OBH 106.047 1.50 -K38 CAG CAF H9 109.015 1.50 -K38 N9 CAF OBH 108.167 1.51 -K38 N9 CAF H9 109.246 1.50 -K38 OBH CAF H9 109.807 1.50 -K38 OBJ CAG CAH 112.782 2.45 -K38 OBJ CAG CAF 111.715 2.69 -K38 OBJ CAG H10 110.448 1.97 -K38 CAH CAG CAF 101.239 1.50 -K38 CAH CAG H10 110.596 1.51 -K38 CAF CAG H10 110.636 1.70 -K38 CAG CAH OBI 111.581 2.83 -K38 CAG CAH CAI 102.352 1.50 -K38 CAG CAH H11 110.504 1.75 -K38 OBI CAH CAI 110.985 2.41 -K38 OBI CAH H11 110.380 1.67 -K38 CAI CAH H11 110.624 1.81 -K38 CAH CAI OBH 105.508 1.50 -K38 CAH CAI CAJ 115.298 1.50 -K38 CAH CAI H12 109.143 1.50 -K38 OBH CAI CAJ 108.989 1.51 -K38 OBH CAI H12 109.115 1.50 -K38 CAJ CAI H12 109.467 1.50 -K38 CAI CAJ NAK 110.786 2.77 -K38 CAI CAJ H13 109.022 1.50 -K38 CAI CAJ H14 109.022 1.50 -K38 NAK CAJ H13 109.389 1.50 -K38 NAK CAJ H14 109.389 1.50 -K38 H13 CAJ H14 108.479 1.50 -K38 NAK CAL CAM 111.850 1.90 -K38 NAK CAL H15 109.140 1.50 -K38 NAK CAL H16 109.140 1.50 -K38 CAM CAL H15 109.370 1.50 -K38 CAM CAL H16 109.370 1.50 -K38 H15 CAL H16 107.977 1.50 -K38 CAN CAM CAL 180.000 3.00 -K38 CAO CAN CAM 177.524 1.50 -K38 NAW CAO CAN 122.787 1.64 -K38 NAW CAO NAP 113.164 1.94 -K38 CAN CAO NAP 124.049 1.50 -K38 CAV CAQ NAR 126.489 1.50 -K38 CAV CAQ NAP 107.666 1.69 -K38 NAR CAQ NAP 125.845 1.50 -K38 NAT CAS NAR 129.332 1.50 -K38 NAT CAS H17 115.313 1.50 -K38 NAR CAS H17 115.355 1.50 -K38 NAX CAU NAT 118.799 1.50 -K38 NAX CAU CAV 123.792 1.50 -K38 NAT CAU CAV 117.409 1.50 -K38 CAU CAV NAW 132.208 1.50 -K38 CAU CAV CAQ 117.267 1.50 -K38 NAW CAV CAQ 110.525 1.50 -K38 C4 N3 C2 110.982 1.50 -K38 C6 N6 H18 119.723 1.50 -K38 C6 N6 H19 119.723 1.50 -K38 H18 N6 H19 120.554 1.88 -K38 C5 N7 C8 103.927 1.50 -K38 C8 N9 C4 107.594 1.50 -K38 C8 N9 CAF 126.078 2.46 -K38 C4 N9 CAF 125.158 1.54 -K38 CAJ NAK CAL 112.615 2.70 -K38 CAJ NAK H20 107.704 3.00 -K38 CAL NAK H20 111.861 3.00 -K38 CAO NAP CAQ 107.594 1.50 -K38 CAO NAP "C1'" 126.078 2.46 -K38 CAQ NAP "C1'" 125.158 1.54 -K38 CAS NAR CAQ 110.982 1.50 -K38 CAU NAT CAS 118.521 1.50 -K38 CAV NAW CAO 104.291 1.50 -K38 CAU NAX H22 119.723 1.50 -K38 CAU NAX H23 119.723 1.50 -K38 H22 NAX H23 120.554 1.88 -K38 "C2'" "O2'" H24 109.103 2.13 -K38 "C3'" "O3'" H25 108.744 3.00 -K38 "C4'" "O4'" "C1'" 109.903 1.50 -K38 "C5'" "O5'" H26 109.007 3.00 -K38 CAF OBH CAI 109.426 1.50 -K38 CAH OBI H27 108.744 3.00 -K38 CAG OBJ H28 109.103 2.13 +K38 C6 N1 C2 118.603 1.50 +K38 N1 C2 N3 129.210 1.50 +K38 N1 C2 H1 115.363 1.50 +K38 N3 C2 H1 115.427 1.50 +K38 C5 C4 N9 105.797 1.50 +K38 C5 C4 N3 126.355 1.50 +K38 N9 C4 N3 127.848 1.50 +K38 C6 C5 N7 131.998 1.50 +K38 C6 C5 C4 117.356 1.50 +K38 N7 C5 C4 110.646 1.50 +K38 N6 C6 C5 123.773 1.50 +K38 N6 C6 N1 118.852 1.50 +K38 C5 C6 N1 117.375 1.50 +K38 "O4'" "C1'" NAP 108.593 1.50 +K38 "O4'" "C1'" "C2'" 106.114 1.65 +K38 "O4'" "C1'" H2 109.833 2.53 +K38 NAP "C1'" "C2'" 113.836 2.21 +K38 NAP "C1'" H2 109.130 1.50 +K38 "C2'" "C1'" H2 109.222 1.50 +K38 "C1'" "C2'" "C3'" 101.406 1.50 +K38 "C1'" "C2'" "O2'" 110.814 3.00 +K38 "C1'" "C2'" H3 110.342 1.91 +K38 "C3'" "C2'" "O2'" 112.677 3.00 +K38 "C3'" "C2'" H3 110.788 1.91 +K38 "O2'" "C2'" H3 110.904 1.50 +K38 "C4'" "C3'" "C2'" 102.593 1.50 +K38 "C4'" "C3'" "O3'" 110.713 3.00 +K38 "C4'" "C3'" H4 110.577 3.00 +K38 "C2'" "C3'" "O3'" 111.671 3.00 +K38 "C2'" "C3'" H4 110.454 1.85 +K38 "O3'" "C3'" H4 110.541 2.08 +K38 "C5'" "C4'" "O4'" 109.116 1.52 +K38 "C5'" "C4'" "C3'" 114.808 2.08 +K38 "C5'" "C4'" H5 108.980 1.50 +K38 "O4'" "C4'" "C3'" 105.318 1.50 +K38 "O4'" "C4'" H5 109.120 1.50 +K38 "C3'" "C4'" H5 109.322 2.54 +K38 "O5'" "C5'" "C4'" 111.425 3.00 +K38 "O5'" "C5'" H6 109.289 1.50 +K38 "O5'" "C5'" H7 109.289 1.50 +K38 "C4'" "C5'" H6 109.295 2.17 +K38 "C4'" "C5'" H7 109.295 2.17 +K38 H6 "C5'" H7 108.243 3.00 +K38 N7 C8 N9 113.692 1.50 +K38 N7 C8 H8 123.359 1.50 +K38 N9 C8 H8 122.949 1.50 +K38 CAG CAF N9 113.380 2.77 +K38 CAG CAF OBH 106.114 1.65 +K38 CAG CAF H9 109.222 1.50 +K38 N9 CAF OBH 108.577 1.50 +K38 N9 CAF H9 109.411 1.50 +K38 OBH CAF H9 109.833 2.53 +K38 OBJ CAG CAH 112.677 3.00 +K38 OBJ CAG CAF 110.814 3.00 +K38 OBJ CAG H10 110.904 1.50 +K38 CAH CAG CAF 101.406 1.50 +K38 CAH CAG H10 110.788 1.91 +K38 CAF CAG H10 110.342 1.91 +K38 CAG CAH OBI 111.671 3.00 +K38 CAG CAH CAI 102.511 1.50 +K38 CAG CAH H11 110.454 1.85 +K38 OBI CAH CAI 110.821 3.00 +K38 OBI CAH H11 110.541 2.08 +K38 CAI CAH H11 110.726 2.46 +K38 CAH CAI OBH 105.543 1.50 +K38 CAH CAI CAJ 115.315 1.50 +K38 CAH CAI H12 109.150 1.50 +K38 OBH CAI CAJ 108.990 2.06 +K38 OBH CAI H12 109.056 2.47 +K38 CAJ CAI H12 108.985 3.00 +K38 CAI CAJ NAK 110.715 3.00 +K38 CAI CAJ H13 108.953 1.50 +K38 CAI CAJ H14 108.953 1.50 +K38 NAK CAJ H13 109.396 1.50 +K38 NAK CAJ H14 109.396 1.50 +K38 H13 CAJ H14 108.343 1.50 +K38 NAK CAL CAM 112.422 3.00 +K38 NAK CAL H15 109.059 1.56 +K38 NAK CAL H16 109.059 1.56 +K38 CAM CAL H15 109.212 1.50 +K38 CAM CAL H16 109.212 1.50 +K38 H15 CAL H16 108.247 1.97 +K38 CAN CAM CAL 180.000 3.00 +K38 CAO CAN CAM 180.000 3.00 +K38 NAW CAO CAN 126.375 3.00 +K38 NAW CAO NAP 108.871 3.00 +K38 CAN CAO NAP 124.754 3.00 +K38 CAV CAQ NAR 126.355 1.50 +K38 CAV CAQ NAP 106.299 1.50 +K38 NAR CAQ NAP 127.346 2.27 +K38 NAT CAS NAR 129.210 1.50 +K38 NAT CAS H17 115.363 1.50 +K38 NAR CAS H17 115.427 1.50 +K38 NAX CAU NAT 118.852 1.50 +K38 NAX CAU CAV 123.773 1.50 +K38 NAT CAU CAV 117.375 1.50 +K38 CAU CAV NAW 132.763 1.50 +K38 CAU CAV CAQ 117.356 1.50 +K38 NAW CAV CAQ 109.881 1.50 +K38 C4 N3 C2 111.101 1.50 +K38 C6 N6 H18 119.818 3.00 +K38 C6 N6 H19 119.818 3.00 +K38 H18 N6 H19 120.363 3.00 +K38 C5 N7 C8 103.906 1.50 +K38 C8 N9 C4 105.958 1.50 +K38 C8 N9 CAF 127.072 3.00 +K38 C4 N9 CAF 126.969 2.94 +K38 CAJ NAK CAL 112.451 3.00 +K38 CAJ NAK H20 107.412 3.00 +K38 CAL NAK H20 111.478 3.00 +K38 CAO NAP CAQ 107.959 2.57 +K38 CAO NAP "C1'" 126.303 3.00 +K38 CAQ NAP "C1'" 125.738 3.00 +K38 CAS NAR CAQ 111.101 1.50 +K38 CAU NAT CAS 118.603 1.50 +K38 CAV NAW CAO 106.990 3.00 +K38 CAU NAX H22 119.818 3.00 +K38 CAU NAX H23 119.818 3.00 +K38 H22 NAX H23 120.363 3.00 +K38 "C2'" "O2'" H24 109.217 3.00 +K38 "C3'" "O3'" H25 109.389 3.00 +K38 "C4'" "O4'" "C1'" 109.502 2.85 +K38 "C5'" "O5'" H26 109.004 3.00 +K38 CAF OBH CAI 109.526 3.00 +K38 CAH OBI H27 109.389 3.00 +K38 CAG OBJ H28 109.217 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -315,52 +390,50 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -K38 const_45 N3 C2 N1 C6 0.000 10.0 2 -K38 const_sp2_sp2_2 N6 C6 N1 C2 180.000 5.0 2 -K38 const_17 N9 C8 N7 C5 0.000 10.0 2 -K38 const_19 N7 C8 N9 C4 0.000 10.0 2 -K38 sp3_sp3_29 N9 CAF CAG OBJ 60.000 10.0 3 -K38 sp2_sp3_1 C8 N9 CAF CAG 150.000 10.0 6 -K38 sp3_sp3_61 CAG CAF OBH CAI 180.000 10.0 3 -K38 sp3_sp3_38 OBJ CAG CAH OBI -60.000 10.0 3 -K38 sp3_sp3_55 CAH CAG OBJ H28 180.000 10.0 3 -K38 sp3_sp3_47 OBI CAH CAI CAJ 60.000 10.0 3 -K38 sp3_sp3_58 CAG CAH OBI H27 180.000 10.0 3 -K38 sp3_sp3_64 CAH CAI CAJ NAK 180.000 10.0 3 -K38 sp3_sp3_53 CAJ CAI OBH CAF 180.000 10.0 3 -K38 sp3_sp3_74 CAI CAJ NAK CAL -60.000 10.0 3 -K38 sp3_sp3_97 CAN CAM CAL NAK 180.000 10.0 3 -K38 sp3_sp3_79 CAM CAL NAK CAJ 180.000 10.0 3 -K38 other_tor_3 CAL CAM CAN CAO 180.000 10.0 1 -K38 other_tor_1 CAM CAN CAO NAW 90.000 10.0 1 -K38 const_53 CAN CAO NAP CAQ 180.000 10.0 2 -K38 const_24 CAN CAO NAW CAV 180.000 10.0 2 -K38 const_13 N1 C2 N3 C4 0.000 10.0 2 -K38 const_27 NAR CAQ CAV CAU 0.000 10.0 2 -K38 const_31 CAV CAQ NAP CAO 0.000 10.0 2 -K38 const_55 CAV CAQ NAR CAS 0.000 10.0 2 -K38 const_43 NAT CAS NAR CAQ 0.000 10.0 2 -K38 const_41 NAR CAS NAT CAU 0.000 10.0 2 -K38 const_38 NAX CAU CAV NAW 0.000 10.0 2 -K38 const_40 NAX CAU NAT CAS 180.000 10.0 2 -K38 sp2_sp2_7 NAT CAU NAX H22 0.000 5.0 2 -K38 const_26 CAU CAV NAW CAO 180.000 10.0 2 -K38 const_11 C5 C4 N3 C2 0.000 10.0 2 -K38 const_47 C5 C4 N9 C8 0.000 10.0 2 -K38 const_sp2_sp2_8 N9 C4 C5 C6 180.000 5.0 2 -K38 const_16 C6 C5 N7 C8 180.000 10.0 2 -K38 const_sp2_sp2_6 N7 C5 C6 N6 0.000 5.0 2 -K38 sp2_sp2_1 C5 C6 N6 H18 180.000 5.0 2 -K38 sp2_sp3_7 CAO NAP "C1'" "O4'" 150.000 10.0 6 -K38 sp3_sp3_2 NAP "C1'" "O4'" "C4'" -60.000 10.0 3 -K38 sp3_sp3_101 "O4'" "C1'" "C2'" "O2'" -60.000 10.0 3 -K38 sp3_sp3_109 "C1'" "C2'" "O2'" H24 180.000 10.0 3 -K38 sp3_sp3_20 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 -K38 sp3_sp3_112 "C4'" "C3'" "O3'" H25 180.000 10.0 3 -K38 sp3_sp3_11 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 -K38 sp3_sp3_5 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 -K38 sp3_sp3_88 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 -K38 sp3_sp3_85 "C4'" "C5'" "O5'" H26 180.000 10.0 3 +K38 const_0 N3 C2 N1 C6 0.000 0.0 1 +K38 const_1 N6 C6 N1 C2 180.000 0.0 1 +K38 const_2 N9 C8 N7 C5 0.000 0.0 1 +K38 const_3 N7 C8 N9 C4 0.000 0.0 1 +K38 sp3_sp3_1 N9 CAF CAG OBJ 60.000 10.0 3 +K38 sp2_sp3_1 C8 N9 CAF CAG 150.000 20.0 6 +K38 sp3_sp3_2 CAG CAF OBH CAI 180.000 10.0 3 +K38 sp3_sp3_3 OBJ CAG CAH OBI -60.000 10.0 3 +K38 sp3_sp3_4 CAH CAG OBJ H28 180.000 10.0 3 +K38 sp3_sp3_5 OBI CAH CAI CAJ 60.000 10.0 3 +K38 sp3_sp3_6 CAG CAH OBI H27 180.000 10.0 3 +K38 sp3_sp3_7 CAH CAI CAJ NAK 180.000 10.0 3 +K38 sp3_sp3_8 CAJ CAI OBH CAF 180.000 10.0 3 +K38 sp3_sp3_9 CAI CAJ NAK CAL -60.000 10.0 3 +K38 sp3_sp3_10 CAM CAL NAK CAJ 180.000 10.0 3 +K38 const_4 CAN CAO NAP CAQ 180.000 0.0 1 +K38 const_5 CAN CAO NAW CAV 180.000 0.0 1 +K38 const_6 N1 C2 N3 C4 0.000 0.0 1 +K38 const_7 NAR CAQ CAV CAU 0.000 0.0 1 +K38 const_8 CAV CAQ NAP CAO 0.000 0.0 1 +K38 const_9 CAV CAQ NAR CAS 0.000 0.0 1 +K38 const_10 NAT CAS NAR CAQ 0.000 0.0 1 +K38 const_11 NAR CAS NAT CAU 0.000 0.0 1 +K38 const_12 NAX CAU CAV NAW 0.000 0.0 1 +K38 const_13 NAX CAU NAT CAS 180.000 0.0 1 +K38 sp2_sp2_1 NAT CAU NAX H22 0.000 5.0 2 +K38 const_14 CAU CAV NAW CAO 180.000 0.0 1 +K38 const_15 C5 C4 N3 C2 0.000 0.0 1 +K38 const_16 C5 C4 N9 C8 0.000 0.0 1 +K38 const_17 N9 C4 C5 C6 180.000 0.0 1 +K38 const_18 C6 C5 N7 C8 180.000 0.0 1 +K38 const_19 N7 C5 C6 N6 0.000 0.0 1 +K38 sp2_sp2_2 C5 C6 N6 H18 180.000 5.0 2 +K38 sp2_sp3_2 CAO NAP "C1'" "O4'" 150.000 20.0 6 +K38 sp3_sp3_11 NAP "C1'" "O4'" "C4'" -60.000 10.0 3 +K38 sp3_sp3_12 "O4'" "C1'" "C2'" "O2'" -60.000 10.0 3 +K38 sp3_sp3_13 "C1'" "C2'" "O2'" H24 180.000 10.0 3 +K38 sp3_sp3_14 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +K38 sp3_sp3_15 "C4'" "C3'" "O3'" H25 180.000 10.0 3 +K38 sp3_sp3_16 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +K38 sp3_sp3_17 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 +K38 sp3_sp3_18 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 +K38 sp3_sp3_19 "C4'" "C5'" "O5'" H26 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -369,72 +442,125 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -K38 chir_1 "C1'" "O4'" NAP "C2'" negative -K38 chir_2 "C2'" "O2'" "C1'" "C3'" negative -K38 chir_3 "C3'" "O3'" "C4'" "C2'" positive -K38 chir_4 "C4'" "O4'" "C3'" "C5'" negative -K38 chir_5 CAF OBH N9 CAG negative -K38 chir_6 CAG OBJ CAF CAH negative -K38 chir_7 CAH OBI CAI CAG positive -K38 chir_8 CAI OBH CAH CAJ negative -K38 chir_9 NAK CAJ CAL H20 both +K38 chir_1 "C1'" "O4'" NAP "C2'" negative +K38 chir_2 "C2'" "O2'" "C1'" "C3'" negative +K38 chir_3 "C3'" "O3'" "C4'" "C2'" positive +K38 chir_4 "C4'" "O4'" "C3'" "C5'" negative +K38 chir_5 CAF OBH N9 CAG negative +K38 chir_6 CAG OBJ CAF CAH negative +K38 chir_7 CAH OBI CAI CAG positive +K38 chir_8 CAI OBH CAH CAJ negative +K38 chir_9 NAK CAJ CAL H20 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -K38 plan-1 C2 0.020 -K38 plan-1 C4 0.020 -K38 plan-1 C5 0.020 -K38 plan-1 C6 0.020 -K38 plan-1 C8 0.020 -K38 plan-1 CAF 0.020 -K38 plan-1 H1 0.020 -K38 plan-1 H8 0.020 -K38 plan-1 N1 0.020 -K38 plan-1 N3 0.020 -K38 plan-1 N6 0.020 -K38 plan-1 N7 0.020 -K38 plan-1 N9 0.020 -K38 plan-2 "C1'" 0.020 -K38 plan-2 CAN 0.020 -K38 plan-2 CAO 0.020 -K38 plan-2 CAQ 0.020 -K38 plan-2 CAS 0.020 -K38 plan-2 CAU 0.020 -K38 plan-2 CAV 0.020 -K38 plan-2 H17 0.020 -K38 plan-2 NAP 0.020 -K38 plan-2 NAR 0.020 -K38 plan-2 NAT 0.020 -K38 plan-2 NAW 0.020 -K38 plan-2 NAX 0.020 -K38 plan-3 C6 0.020 -K38 plan-3 H18 0.020 -K38 plan-3 H19 0.020 -K38 plan-3 N6 0.020 -K38 plan-4 CAU 0.020 -K38 plan-4 H22 0.020 -K38 plan-4 H23 0.020 -K38 plan-4 NAX 0.020 +K38 plan-1 C2 0.020 +K38 plan-1 C4 0.020 +K38 plan-1 C5 0.020 +K38 plan-1 C6 0.020 +K38 plan-1 H1 0.020 +K38 plan-1 N1 0.020 +K38 plan-1 N3 0.020 +K38 plan-1 N6 0.020 +K38 plan-1 N7 0.020 +K38 plan-1 N9 0.020 +K38 plan-2 C4 0.020 +K38 plan-2 C5 0.020 +K38 plan-2 C6 0.020 +K38 plan-2 C8 0.020 +K38 plan-2 CAF 0.020 +K38 plan-2 H8 0.020 +K38 plan-2 N3 0.020 +K38 plan-2 N7 0.020 +K38 plan-2 N9 0.020 +K38 plan-3 "C1'" 0.020 +K38 plan-3 CAN 0.020 +K38 plan-3 CAO 0.020 +K38 plan-3 CAQ 0.020 +K38 plan-3 CAU 0.020 +K38 plan-3 CAV 0.020 +K38 plan-3 NAP 0.020 +K38 plan-3 NAR 0.020 +K38 plan-3 NAW 0.020 +K38 plan-4 CAQ 0.020 +K38 plan-4 CAS 0.020 +K38 plan-4 CAU 0.020 +K38 plan-4 CAV 0.020 +K38 plan-4 H17 0.020 +K38 plan-4 NAP 0.020 +K38 plan-4 NAR 0.020 +K38 plan-4 NAT 0.020 +K38 plan-4 NAW 0.020 +K38 plan-4 NAX 0.020 +K38 plan-5 C6 0.020 +K38 plan-5 H18 0.020 +K38 plan-5 H19 0.020 +K38 plan-5 N6 0.020 +K38 plan-6 CAU 0.020 +K38 plan-6 H22 0.020 +K38 plan-6 H23 0.020 +K38 plan-6 NAX 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +K38 ring-1 N1 YES +K38 ring-1 C2 YES +K38 ring-1 C4 YES +K38 ring-1 C5 YES +K38 ring-1 C6 YES +K38 ring-1 N3 YES +K38 ring-2 C4 YES +K38 ring-2 C5 YES +K38 ring-2 C8 YES +K38 ring-2 N7 YES +K38 ring-2 N9 YES +K38 ring-3 CAF NO +K38 ring-3 CAG NO +K38 ring-3 CAH NO +K38 ring-3 CAI NO +K38 ring-3 OBH NO +K38 ring-4 CAO YES +K38 ring-4 CAQ YES +K38 ring-4 CAV YES +K38 ring-4 NAP YES +K38 ring-4 NAW YES +K38 ring-5 CAQ YES +K38 ring-5 CAS YES +K38 ring-5 CAU YES +K38 ring-5 CAV YES +K38 ring-5 NAR YES +K38 ring-5 NAT YES +K38 ring-6 C1' NO +K38 ring-6 C2' NO +K38 ring-6 C3' NO +K38 ring-6 C4' NO +K38 ring-6 O4' NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -K38 InChI InChI 1.03 InChI=1S/C23H27N11O7/c24-18-12-20(29-6-27-18)33(8-31-12)22-16(38)14(36)9(40-22)4-26-3-1-2-11-32-13-19(25)28-7-30-21(13)34(11)23-17(39)15(37)10(5-35)41-23/h6-10,14-17,22-23,26,35-39H,3-5H2,(H2,24,27,29)(H2,25,28,30)/t9-,10-,14-,15-,16-,17-,22-,23-/m1/s1 -K38 InChIKey InChI 1.03 CGSYXPCXDPYUKS-MKWZPUSRSA-N -K38 SMILES_CANONICAL CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CNCC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O -K38 SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CNCC#Cc4nc5c(N)ncnc5n4[CH]6O[CH](CO)[CH](O)[CH]6O)[CH](O)[CH]3O -K38 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CNCC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)O)N)O)O)N -K38 SMILES "OpenEye OEToolkits" 2.0.7 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CNCC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CO)O)O)N)O)O)N +K38 InChI InChI 1.03 "InChI=1S/C23H27N11O7/c24-18-12-20(29-6-27-18)33(8-31-12)22-16(38)14(36)9(40-22)4-26-3-1-2-11-32-13-19(25)28-7-30-21(13)34(11)23-17(39)15(37)10(5-35)41-23/h6-10,14-17,22-23,26,35-39H,3-5H2,(H2,24,27,29)(H2,25,28,30)/t9-,10-,14-,15-,16-,17-,22-,23-/m1/s1" +K38 InChIKey InChI 1.03 CGSYXPCXDPYUKS-MKWZPUSRSA-N +K38 SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CNCC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O" +K38 SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CNCC#Cc4nc5c(N)ncnc5n4[CH]6O[CH](CO)[CH](O)[CH]6O)[CH](O)[CH]3O" +K38 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CNCC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)O)N)O)O)N" +K38 SMILES "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CNCC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CO)O)O)N)O)O)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -K38 acedrg 243 "dictionary generator" -K38 acedrg_database 11 "data source" -K38 rdkit 2017.03.2 "Chemoinformatics tool" -K38 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +K38 acedrg 326 "dictionary generator" +K38 acedrg_database 12 "data source" +K38 rdkit 2023.03.3 "Chemoinformatics tool" +K38 servalcat 0.4.120 'optimization tool' diff --git a/k/K3B.cif b/k/K3B.cif index 7bb759201..674f3ec76 100644 --- a/k/K3B.cif +++ b/k/K3B.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,133 +7,190 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -K3B K3B (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[3-(6-azanyl-9~{H}-purin-8-yl)prop-2-ynoxymethyl]oxolane-3,4-diol NON-POLYMER 50 32 . -# +K3B K3B "(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[3-(6-azanyl-9~{H}-purin-8-yl)prop-2-ynoxymethyl]oxolane-3,4-diol" NON-POLYMER 50 32 . + data_comp_K3B -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -K3B C2 C CR16 0 20.100 7.174 9.305 -K3B C4 C CR56 0 18.176 7.893 8.492 -K3B C5 C CR56 0 17.988 6.737 7.759 -K3B C6 C CR6 0 18.988 5.745 7.852 -K3B N9 N NT 0 17.089 8.687 8.234 -K3B "C1'" C CH1 0 16.848 10.019 8.802 -K3B "C2'" C CH1 0 16.192 11.021 7.849 -K3B "C3'" C CH1 0 14.718 10.950 8.263 -K3B "C4'" C CH1 0 14.836 10.733 9.774 -K3B "C5'" C CH2 0 13.630 10.095 10.434 -K3B C8 C CR15 0 16.288 7.977 7.366 -K3B CAP C CH2 0 14.322 10.441 12.725 -K3B CAQ C CSP 0 15.758 10.315 13.035 -K3B CAR C CSP 0 16.967 10.254 13.052 -K3B CAS C CR5 0 18.374 10.080 12.907 -K3B CAU C CR56 0 20.451 9.449 13.303 -K3B CAW C CR16 0 22.638 9.152 13.126 -K3B CAY C CR6 0 21.619 10.382 11.440 -K3B CAZ C CR56 0 20.401 10.184 12.129 -K3B N1 N NRD6 0 20.056 6.002 8.652 -K3B N3 N NRD6 0 19.220 8.177 9.293 -K3B N6 N NH2 0 18.940 4.585 7.204 -K3B N7 N NRD5 0 16.793 6.806 7.053 -K3B NAT N NR5 0 19.170 9.399 13.771 -K3B NAV N NRD6 0 21.552 8.902 13.858 -K3B NAX N NRD6 0 22.744 9.841 11.978 -K3B NBA N NRD5 0 19.089 10.575 11.891 -K3B NBB N NH2 0 21.721 11.065 10.304 -K3B "O2'" O OH1 0 16.742 12.310 8.018 -K3B "O3'" O OH1 0 14.003 12.143 7.967 -K3B "O4'" O O2 0 15.987 9.862 9.910 -K3B "O5'" O O2 0 13.968 9.509 11.710 -K3B H1 H H 0 20.861 7.308 9.849 -K3B H2 H H 0 17.704 10.395 9.108 -K3B H3 H H 0 16.302 10.732 6.905 -K3B H4 H H 0 14.277 10.172 7.836 -K3B H5 H H 0 15.025 11.589 10.215 -K3B H6 H H 0 13.272 9.398 9.844 -K3B H7 H H 0 12.930 10.772 10.556 -K3B H8 H H 0 15.470 8.290 7.021 -K3B H9 H H 0 14.124 11.366 12.428 -K3B H10 H H 0 13.791 10.253 13.541 -K3B H11 H H 0 23.446 8.795 13.461 -K3B H12 H H 0 19.139 3.842 7.626 -K3B H13 H H 0 18.710 4.569 6.358 -K3B H14 H H 0 18.902 8.995 14.505 -K3B H16 H H 0 21.280 11.817 10.207 -K3B H17 H H 0 22.228 10.760 9.657 -K3B H18 H H 0 17.443 12.377 7.545 -K3B H19 H H 0 13.192 12.040 8.197 +K3B C2 C1 C CR16 0 -4.441 -2.741 -0.723 +K3B C4 C2 C CR56 0 -4.932 -0.676 -0.122 +K3B C5 C3 C CR56 0 -6.243 -1.019 0.155 +K3B C6 C4 C CR6 0 -6.622 -2.360 -0.046 +K3B N9 N1 N NH0 0 -4.831 0.669 0.154 +K3B "C1'" C5 C CH1 0 -3.679 1.570 0.052 +K3B "C2'" C6 C CH1 0 -2.725 1.470 1.249 +K3B "C3'" C7 C CH1 0 -1.547 0.670 0.674 +K3B "C4'" C8 C CH1 0 -1.543 1.087 -0.803 +K3B "C5'" C9 C CH2 0 -0.930 0.121 -1.783 +K3B C8 C10 C CR15 0 -6.075 1.056 0.581 +K3B CAP C11 C CH2 0 1.437 0.277 -2.332 +K3B CAQ C12 C CSP 0 2.758 0.121 -1.721 +K3B CAR C13 C CSP 0 3.827 -0.005 -1.200 +K3B CAS C14 C CR5 0 5.090 -0.158 -0.562 +K3B CAU C15 C CR56 0 6.956 -1.101 0.145 +K3B CAW C16 C CR16 0 8.915 -1.429 1.106 +K3B CAY C17 C CR6 0 8.005 0.693 1.313 +K3B CAZ C18 C CR56 0 6.914 0.217 0.559 +K3B N1 N2 N N20 0 -5.671 -3.214 -0.496 +K3B N3 N3 N N20 0 -3.974 -1.506 -0.569 +K3B N6 N4 N NH2 0 -7.851 -2.824 0.183 +K3B N7 N5 N N20 0 -6.956 0.086 0.598 +K3B NAT N6 N NH1 0 5.802 -1.313 -0.556 +K3B NAV N7 N N20 0 7.941 -1.986 0.389 +K3B NAX N8 N N20 0 9.011 -0.179 1.573 +K3B NBA N9 N N20 0 5.745 0.799 0.114 +K3B NBB N10 N NH2 0 8.097 1.940 1.777 +K3B "O2'" O1 O OH1 0 -2.347 2.754 1.709 +K3B "O3'" O2 O OH1 0 -0.314 1.000 1.306 +K3B "O4'" O3 O O2 0 -2.939 1.258 -1.126 +K3B "O5'" O4 O O2 0 0.438 -0.158 -1.411 +K3B H1 H1 H H 0 -3.814 -3.376 -1.036 +K3B H2 H2 H H 0 -4.014 2.527 -0.024 +K3B H3 H3 H H 0 -3.156 0.958 1.980 +K3B H4 H4 H H 0 -1.722 -0.303 0.767 +K3B H5 H5 H H 0 -1.075 1.957 -0.905 +K3B H6 H6 H H 0 -0.974 0.502 -2.690 +K3B H7 H7 H H 0 -1.443 -0.716 -1.782 +K3B H8 H8 H H 0 -6.276 1.941 0.836 +K3B H9 H9 H H 0 1.292 1.221 -2.566 +K3B H10 H10 H H 0 1.386 -0.257 -3.154 +K3B H11 H11 H H 0 9.642 -1.997 1.315 +K3B H12 H12 H H 0 -8.038 -3.673 0.041 +K3B H13 H13 H H 0 -8.478 -2.281 0.477 +K3B H14 H14 H H 0 5.556 -2.067 -0.940 +K3B H16 H16 H H 0 8.801 2.189 2.244 +K3B H17 H17 H H 0 7.452 2.517 1.616 +K3B H18 H18 H H 0 -2.970 3.108 2.149 +K3B H19 H19 H H 0 0.291 0.460 1.081 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +K3B C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +K3B C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +K3B C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +K3B C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +K3B N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +K3B "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +K3B "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +K3B "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +K3B "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +K3B "C5'" C(C[5]C[5]O[5]H)(OC)(H)2 +K3B C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +K3B CAP C(CC)(OC)(H)2 +K3B CAQ C(CC[5a])(CHHO) +K3B CAR C(C[5a]N[5a]2)(CC) +K3B CAS C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC){1|C<3>,1|N<2>} +K3B CAU C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<2>,1|H<1>,1|N<2>,1|N<3>} +K3B CAW C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +K3B CAY C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +K3B CAZ C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<2>,1|C<3>,1|H<1>} +K3B N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +K3B N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +K3B N6 N(C[6a]C[5a,6a]N[6a])(H)2 +K3B N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +K3B NAT N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(H){2|C<3>} +K3B NAV N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|H<1>,1|N<2>,2|C<3>} +K3B NAX N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +K3B NBA N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,1|N<3>,2|N<2>} +K3B NBB N(C[6a]C[5a,6a]N[6a])(H)2 +K3B "O2'" O(C[5]C[5]2H)(H) +K3B "O3'" O(C[5]C[5]2H)(H) +K3B "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +K3B "O5'" O(CC[5]HH)(CCHH) +K3B H1 H(C[6a]N[6a]2) +K3B H2 H(C[5]N[5a]C[5]O[5]) +K3B H3 H(C[5]C[5]2O) +K3B H4 H(C[5]C[5]2O) +K3B H5 H(C[5]C[5]O[5]C) +K3B H6 H(CC[5]HO) +K3B H7 H(CC[5]HO) +K3B H8 H(C[5a]N[5a]2) +K3B H9 H(CCHO) +K3B H10 H(CCHO) +K3B H11 H(C[6a]N[6a]2) +K3B H12 H(NC[6a]H) +K3B H13 H(NC[6a]H) +K3B H14 H(N[5a]C[5a,6a]C[5a]) +K3B H16 H(NC[6a]H) +K3B H17 H(NC[6a]H) +K3B H18 H(OC[5]) +K3B H19 H(OC[5]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -K3B C6 N6 SINGLE n 1.330 0.0100 1.330 0.0100 -K3B C8 N7 DOUBLE y 1.310 0.0100 1.310 0.0100 -K3B C5 N7 SINGLE y 1.388 0.0100 1.388 0.0100 -K3B C5 C6 DOUBLE y 1.408 0.0100 1.408 0.0100 -K3B C6 N1 SINGLE y 1.354 0.0100 1.354 0.0100 -K3B "C2'" "O2'" SINGLE n 1.411 0.0100 1.411 0.0100 -K3B N9 C8 SINGLE y 1.372 0.0200 1.372 0.0200 -K3B C4 C5 SINGLE y 1.381 0.0100 1.381 0.0100 -K3B "C2'" "C3'" SINGLE n 1.531 0.0100 1.531 0.0100 -K3B "C1'" "C2'" SINGLE n 1.525 0.0100 1.525 0.0100 -K3B C2 N1 DOUBLE y 1.339 0.0100 1.339 0.0100 -K3B C4 N9 SINGLE y 1.372 0.0100 1.372 0.0100 -K3B N9 "C1'" SINGLE n 1.458 0.0200 1.458 0.0200 -K3B C4 N3 DOUBLE y 1.343 0.0100 1.343 0.0100 -K3B "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 -K3B "C3'" "C4'" SINGLE n 1.535 0.0100 1.535 0.0100 -K3B C2 N3 SINGLE y 1.330 0.0100 1.330 0.0100 -K3B "C1'" "O4'" SINGLE n 1.409 0.0100 1.409 0.0100 -K3B "C4'" "O4'" SINGLE n 1.451 0.0100 1.451 0.0100 -K3B "C4'" "C5'" SINGLE n 1.511 0.0128 1.511 0.0128 -K3B "C5'" "O5'" SINGLE n 1.430 0.0192 1.430 0.0192 -K3B CAY NBB SINGLE n 1.330 0.0100 1.330 0.0100 -K3B CAP "O5'" SINGLE n 1.418 0.0110 1.418 0.0110 -K3B CAY NAX SINGLE y 1.354 0.0100 1.354 0.0100 -K3B CAY CAZ DOUBLE y 1.409 0.0100 1.409 0.0100 -K3B CAZ NBA SINGLE y 1.391 0.0100 1.391 0.0100 -K3B CAS NBA DOUBLE y 1.333 0.0200 1.333 0.0200 -K3B CAW NAX DOUBLE y 1.339 0.0100 1.339 0.0100 -K3B CAU CAZ SINGLE y 1.385 0.0100 1.385 0.0100 -K3B CAR CAS SINGLE n 1.425 0.0114 1.425 0.0114 -K3B CAS NAT SINGLE y 1.353 0.0152 1.353 0.0152 -K3B CAP CAQ SINGLE n 1.464 0.0100 1.464 0.0100 -K3B CAQ CAR TRIPLE n 1.192 0.0100 1.192 0.0100 -K3B CAW NAV SINGLE y 1.330 0.0100 1.330 0.0100 -K3B CAU NAT SINGLE y 1.364 0.0100 1.364 0.0100 -K3B CAU NAV DOUBLE y 1.345 0.0100 1.345 0.0100 -K3B C2 H1 SINGLE n 1.082 0.0130 0.945 0.0200 -K3B "C1'" H2 SINGLE n 1.089 0.0100 0.984 0.0200 -K3B "C2'" H3 SINGLE n 1.089 0.0100 0.994 0.0200 -K3B "C3'" H4 SINGLE n 1.089 0.0100 0.992 0.0200 -K3B "C4'" H5 SINGLE n 1.089 0.0100 0.981 0.0200 -K3B "C5'" H6 SINGLE n 1.089 0.0100 0.981 0.0200 -K3B "C5'" H7 SINGLE n 1.089 0.0100 0.981 0.0200 -K3B C8 H8 SINGLE n 1.082 0.0130 0.942 0.0170 -K3B CAP H9 SINGLE n 1.089 0.0100 0.985 0.0100 -K3B CAP H10 SINGLE n 1.089 0.0100 0.985 0.0100 -K3B CAW H11 SINGLE n 1.082 0.0130 0.945 0.0200 -K3B N6 H12 SINGLE n 1.016 0.0100 0.877 0.0200 -K3B N6 H13 SINGLE n 1.016 0.0100 0.877 0.0200 -K3B NAT H14 SINGLE n 1.016 0.0100 0.880 0.0200 -K3B NBB H16 SINGLE n 1.016 0.0100 0.877 0.0200 -K3B NBB H17 SINGLE n 1.016 0.0100 0.877 0.0200 -K3B "O2'" H18 SINGLE n 0.970 0.0120 0.849 0.0200 -K3B "O3'" H19 SINGLE n 0.970 0.0120 0.849 0.0200 +K3B C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +K3B C8 N7 DOUBLE y 1.311 0.0100 1.311 0.0100 +K3B C5 N7 SINGLE y 1.388 0.0100 1.388 0.0100 +K3B C5 C6 DOUBLE y 1.407 0.0100 1.407 0.0100 +K3B C6 N1 SINGLE y 1.355 0.0106 1.355 0.0106 +K3B "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 +K3B N9 C8 SINGLE y 1.371 0.0100 1.371 0.0100 +K3B C4 C5 SINGLE y 1.382 0.0100 1.382 0.0100 +K3B "C2'" "C3'" SINGLE n 1.532 0.0103 1.532 0.0103 +K3B "C1'" "C2'" SINGLE n 1.528 0.0100 1.528 0.0100 +K3B C2 N1 DOUBLE y 1.338 0.0100 1.338 0.0100 +K3B C4 N9 SINGLE y 1.374 0.0101 1.374 0.0101 +K3B N9 "C1'" SINGLE n 1.462 0.0102 1.462 0.0102 +K3B C4 N3 DOUBLE y 1.344 0.0100 1.344 0.0100 +K3B "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 +K3B "C3'" "C4'" SINGLE n 1.532 0.0100 1.532 0.0100 +K3B C2 N3 SINGLE y 1.329 0.0100 1.329 0.0100 +K3B "C1'" "O4'" SINGLE n 1.423 0.0100 1.423 0.0100 +K3B "C4'" "O4'" SINGLE n 1.444 0.0100 1.444 0.0100 +K3B "C4'" "C5'" SINGLE n 1.503 0.0100 1.503 0.0100 +K3B "C5'" "O5'" SINGLE n 1.421 0.0171 1.421 0.0171 +K3B CAY NBB SINGLE n 1.332 0.0107 1.332 0.0107 +K3B CAP "O5'" SINGLE n 1.419 0.0113 1.419 0.0113 +K3B CAY NAX SINGLE y 1.355 0.0106 1.355 0.0106 +K3B CAY CAZ DOUBLE y 1.408 0.0100 1.408 0.0100 +K3B CAZ NBA SINGLE y 1.381 0.0200 1.381 0.0200 +K3B CAS NBA DOUBLE y 1.342 0.0200 1.342 0.0200 +K3B CAW NAX DOUBLE y 1.338 0.0100 1.338 0.0100 +K3B CAU CAZ SINGLE y 1.383 0.0100 1.383 0.0100 +K3B CAR CAS SINGLE n 1.423 0.0103 1.423 0.0103 +K3B CAS NAT SINGLE y 1.356 0.0159 1.356 0.0159 +K3B CAP CAQ SINGLE n 1.464 0.0100 1.464 0.0100 +K3B CAQ CAR TRIPLE n 1.196 0.0100 1.196 0.0100 +K3B CAW NAV SINGLE y 1.332 0.0100 1.332 0.0100 +K3B CAU NAT SINGLE y 1.366 0.0100 1.366 0.0100 +K3B CAU NAV DOUBLE y 1.347 0.0100 1.347 0.0100 +K3B C2 H1 SINGLE n 1.085 0.0150 0.946 0.0200 +K3B "C1'" H2 SINGLE n 1.092 0.0100 1.016 0.0200 +K3B "C2'" H3 SINGLE n 1.092 0.0100 0.991 0.0200 +K3B "C3'" H4 SINGLE n 1.092 0.0100 0.991 0.0200 +K3B "C4'" H5 SINGLE n 1.092 0.0100 0.990 0.0200 +K3B "C5'" H6 SINGLE n 1.092 0.0100 0.981 0.0200 +K3B "C5'" H7 SINGLE n 1.092 0.0100 0.981 0.0200 +K3B C8 H8 SINGLE n 1.085 0.0150 0.942 0.0168 +K3B CAP H9 SINGLE n 1.092 0.0100 0.980 0.0185 +K3B CAP H10 SINGLE n 1.092 0.0100 0.980 0.0185 +K3B CAW H11 SINGLE n 1.085 0.0150 0.946 0.0200 +K3B N6 H12 SINGLE n 1.013 0.0120 0.880 0.0200 +K3B N6 H13 SINGLE n 1.013 0.0120 0.880 0.0200 +K3B NAT H14 SINGLE n 1.013 0.0120 0.881 0.0200 +K3B NBB H16 SINGLE n 1.013 0.0120 0.880 0.0200 +K3B NBB H17 SINGLE n 1.013 0.0120 0.880 0.0200 +K3B "O2'" H18 SINGLE n 0.972 0.0180 0.839 0.0200 +K3B "O3'" H19 SINGLE n 0.972 0.0180 0.839 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -142,96 +198,97 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -K3B N1 C2 N3 129.332 1.50 -K3B N1 C2 H1 115.313 1.50 -K3B N3 C2 H1 115.355 1.50 -K3B C5 C4 N9 107.666 1.69 -K3B C5 C4 N3 126.489 1.50 -K3B N9 C4 N3 125.845 1.50 -K3B N7 C5 C6 132.145 1.50 -K3B N7 C5 C4 110.588 1.50 -K3B C6 C5 C4 117.267 1.50 -K3B N6 C6 C5 123.792 1.50 -K3B N6 C6 N1 118.799 1.50 -K3B C5 C6 N1 117.409 1.50 -K3B C8 N9 C4 107.594 1.50 -K3B C8 N9 "C1'" 126.078 2.46 -K3B C4 N9 "C1'" 125.158 1.54 -K3B "C2'" "C1'" N9 113.752 2.20 -K3B "C2'" "C1'" "O4'" 106.047 1.50 -K3B "C2'" "C1'" H2 109.015 1.50 -K3B N9 "C1'" "O4'" 108.167 1.51 -K3B N9 "C1'" H2 109.246 1.50 -K3B "O4'" "C1'" H2 109.807 1.50 -K3B "O2'" "C2'" "C3'" 112.782 2.45 -K3B "O2'" "C2'" "C1'" 111.715 2.69 -K3B "O2'" "C2'" H3 110.448 1.97 -K3B "C3'" "C2'" "C1'" 101.239 1.50 -K3B "C3'" "C2'" H3 110.596 1.51 -K3B "C1'" "C2'" H3 110.636 1.70 -K3B "C2'" "C3'" "O3'" 111.581 2.83 -K3B "C2'" "C3'" "C4'" 102.602 1.50 -K3B "C2'" "C3'" H4 110.504 1.75 -K3B "O3'" "C3'" "C4'" 111.281 2.46 -K3B "O3'" "C3'" H4 110.380 1.67 -K3B "C4'" "C3'" H4 110.452 2.54 -K3B "C3'" "C4'" "O4'" 105.388 1.50 -K3B "C3'" "C4'" "C5'" 114.866 1.63 -K3B "C3'" "C4'" H5 109.363 1.86 -K3B "O4'" "C4'" "C5'" 108.773 1.50 -K3B "O4'" "C4'" H5 108.947 1.50 -K3B "C5'" "C4'" H5 108.581 1.56 -K3B "C4'" "C5'" "O5'" 108.695 2.96 -K3B "C4'" "C5'" H6 109.808 1.50 -K3B "C4'" "C5'" H7 109.808 1.50 -K3B "O5'" "C5'" H6 109.925 1.50 -K3B "O5'" "C5'" H7 109.925 1.50 -K3B H6 "C5'" H7 108.460 1.50 -K3B N7 C8 N9 112.130 1.94 -K3B N7 C8 H8 123.170 1.50 -K3B N9 C8 H8 124.701 2.19 -K3B "O5'" CAP CAQ 109.984 1.89 -K3B "O5'" CAP H9 109.361 1.50 -K3B "O5'" CAP H10 109.361 1.50 -K3B CAQ CAP H9 109.370 1.50 -K3B CAQ CAP H10 109.370 1.50 -K3B H9 CAP H10 108.277 1.50 -K3B CAP CAQ CAR 180.000 3.00 -K3B CAS CAR CAQ 177.524 1.50 -K3B NBA CAS CAR 124.257 1.64 -K3B NBA CAS NAT 110.379 1.50 -K3B CAR CAS NAT 125.364 1.50 -K3B CAZ CAU NAT 106.201 1.50 -K3B CAZ CAU NAV 126.501 1.50 -K3B NAT CAU NAV 127.297 1.65 -K3B NAX CAW NAV 129.326 1.50 -K3B NAX CAW H11 115.316 1.50 -K3B NAV CAW H11 115.358 1.50 -K3B NBB CAY NAX 118.802 1.50 -K3B NBB CAY CAZ 123.795 1.50 -K3B NAX CAY CAZ 117.402 1.50 -K3B CAY CAZ NBA 133.236 1.50 -K3B CAY CAZ CAU 117.045 1.50 -K3B NBA CAZ CAU 109.720 1.50 -K3B C6 N1 C2 118.521 1.50 -K3B C4 N3 C2 110.982 1.50 -K3B C6 N6 H12 119.723 1.50 -K3B C6 N6 H13 119.723 1.50 -K3B H12 N6 H13 120.554 1.88 -K3B C8 N7 C5 103.927 1.50 -K3B CAS NAT CAU 107.744 1.55 -K3B CAS NAT H14 125.985 2.22 -K3B CAU NAT H14 126.271 2.07 -K3B CAW NAV CAU 111.211 1.50 -K3B CAY NAX CAW 118.515 1.50 -K3B CAZ NBA CAS 105.956 1.50 -K3B CAY NBB H16 119.723 1.50 -K3B CAY NBB H17 119.723 1.50 -K3B H16 NBB H17 120.554 1.88 -K3B "C2'" "O2'" H18 109.103 2.13 -K3B "C3'" "O3'" H19 108.744 3.00 -K3B "C1'" "O4'" "C4'" 109.903 1.50 -K3B "C5'" "O5'" CAP 112.659 1.50 +K3B N1 C2 N3 129.210 1.50 +K3B N1 C2 H1 115.363 1.50 +K3B N3 C2 H1 115.427 1.50 +K3B C5 C4 N9 105.797 1.50 +K3B C5 C4 N3 126.355 1.50 +K3B N9 C4 N3 127.848 1.50 +K3B N7 C5 C6 131.998 1.50 +K3B N7 C5 C4 110.646 1.50 +K3B C6 C5 C4 117.356 1.50 +K3B N6 C6 C5 123.773 1.50 +K3B N6 C6 N1 118.852 1.50 +K3B C5 C6 N1 117.375 1.50 +K3B C8 N9 C4 105.958 1.50 +K3B C8 N9 "C1'" 127.072 3.00 +K3B C4 N9 "C1'" 126.969 2.94 +K3B "C2'" "C1'" N9 113.380 2.77 +K3B "C2'" "C1'" "O4'" 106.114 1.65 +K3B "C2'" "C1'" H2 109.222 1.50 +K3B N9 "C1'" "O4'" 108.577 1.50 +K3B N9 "C1'" H2 109.411 1.50 +K3B "O4'" "C1'" H2 109.833 2.53 +K3B "O2'" "C2'" "C3'" 112.677 3.00 +K3B "O2'" "C2'" "C1'" 110.814 3.00 +K3B "O2'" "C2'" H3 110.904 1.50 +K3B "C3'" "C2'" "C1'" 101.406 1.50 +K3B "C3'" "C2'" H3 110.788 1.91 +K3B "C1'" "C2'" H3 110.342 1.91 +K3B "C2'" "C3'" "O3'" 111.671 3.00 +K3B "C2'" "C3'" "C4'" 102.593 1.50 +K3B "C2'" "C3'" H4 110.454 1.85 +K3B "O3'" "C3'" "C4'" 110.713 3.00 +K3B "O3'" "C3'" H4 110.541 2.08 +K3B "C4'" "C3'" H4 110.577 3.00 +K3B "C3'" "C4'" "O4'" 105.318 1.50 +K3B "C3'" "C4'" "C5'" 115.774 1.50 +K3B "C3'" "C4'" H5 109.322 2.54 +K3B "O4'" "C4'" "C5'" 108.805 1.68 +K3B "O4'" "C4'" H5 109.120 1.50 +K3B "C5'" "C4'" H5 108.550 2.60 +K3B "C4'" "C5'" "O5'" 108.618 3.00 +K3B "C4'" "C5'" H6 109.827 1.50 +K3B "C4'" "C5'" H7 109.827 1.50 +K3B "O5'" "C5'" H6 109.762 1.50 +K3B "O5'" "C5'" H7 109.762 1.50 +K3B H6 "C5'" H7 108.474 1.50 +K3B N7 C8 N9 113.692 1.50 +K3B N7 C8 H8 123.359 1.50 +K3B N9 C8 H8 122.949 1.50 +K3B "O5'" CAP CAQ 111.828 3.00 +K3B "O5'" CAP H9 109.418 1.50 +K3B "O5'" CAP H10 109.418 1.50 +K3B CAQ CAP H9 109.833 1.50 +K3B CAQ CAP H10 109.833 1.50 +K3B H9 CAP H10 108.267 1.56 +K3B CAP CAQ CAR 180.000 3.00 +K3B CAS CAR CAQ 180.000 3.00 +K3B NBA CAS CAR 125.775 3.00 +K3B NBA CAS NAT 110.072 2.56 +K3B CAR CAS NAT 124.153 3.00 +K3B CAZ CAU NAT 106.014 1.50 +K3B CAZ CAU NAV 126.474 1.50 +K3B NAT CAU NAV 127.512 2.85 +K3B NAX CAW NAV 129.240 1.50 +K3B NAX CAW H11 115.348 1.50 +K3B NAV CAW H11 115.412 1.50 +K3B NBB CAY NAX 118.837 1.50 +K3B NBB CAY CAZ 123.758 1.50 +K3B NAX CAY CAZ 117.405 1.50 +K3B CAY CAZ NBA 133.345 1.50 +K3B CAY CAZ CAU 117.079 1.50 +K3B NBA CAZ CAU 109.576 1.50 +K3B C6 N1 C2 118.603 1.50 +K3B C4 N3 C2 111.101 1.50 +K3B C6 N6 H12 119.818 3.00 +K3B C6 N6 H13 119.818 3.00 +K3B H12 N6 H13 120.363 3.00 +K3B C8 N7 C5 103.906 1.50 +K3B CAS NAT CAU 107.653 2.57 +K3B CAS NAT H14 125.745 3.00 +K3B CAU NAT H14 126.601 3.00 +K3B CAW NAV CAU 111.169 1.50 +K3B CAY NAX CAW 118.633 1.50 +K3B CAZ NBA CAS 106.685 3.00 +K3B CAY NBB H16 119.818 3.00 +K3B CAY NBB H17 119.818 3.00 +K3B H16 NBB H17 120.363 3.00 +K3B "C2'" "O2'" H18 109.217 3.00 +K3B "C3'" "O3'" H19 109.389 3.00 +K3B "C1'" "O4'" "C4'" 109.502 2.85 +K3B "C5'" "O5'" CAP 112.148 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -242,42 +299,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -K3B const_sp2_sp2_1 N3 C2 N1 C6 0.000 5.0 2 -K3B const_49 N1 C2 N3 C4 0.000 10.0 2 -K3B const_17 N9 C8 N7 C5 0.000 10.0 2 -K3B sp3_sp3_55 CAR CAQ CAP "O5'" 180.000 10.0 3 -K3B sp3_sp3_52 CAQ CAP "O5'" "C5'" 180.000 10.0 3 -K3B other_tor_3 CAP CAQ CAR CAS 180.000 10.0 1 -K3B other_tor_1 CAQ CAR CAS NBA 90.000 10.0 1 -K3B const_53 CAR CAS NAT CAU 180.000 10.0 2 -K3B const_24 CAR CAS NBA CAZ 180.000 10.0 2 -K3B const_28 NAT CAU CAZ CAY 180.000 10.0 2 -K3B const_31 CAZ CAU NAT CAS 0.000 10.0 2 -K3B const_55 CAZ CAU NAV CAW 0.000 10.0 2 -K3B const_43 NAX CAW NAV CAU 0.000 10.0 2 -K3B const_41 NAV CAW NAX CAY 0.000 10.0 2 -K3B const_38 NBB CAY CAZ NBA 0.000 10.0 2 -K3B const_40 NBB CAY NAX CAW 180.000 10.0 2 -K3B sp2_sp2_7 NAX CAY NBB H16 0.000 5.0 2 -K3B const_26 CAY CAZ NBA CAS 180.000 10.0 2 -K3B const_sp2_sp2_9 N9 C4 C5 N7 0.000 5.0 2 -K3B const_13 C5 C4 N3 C2 0.000 10.0 2 -K3B const_45 C5 C4 N9 C8 0.000 10.0 2 -K3B const_16 C6 C5 N7 C8 180.000 10.0 2 -K3B const_sp2_sp2_8 N7 C5 C6 N6 0.000 5.0 2 -K3B const_sp2_sp2_4 N6 C6 N1 C2 180.000 5.0 2 -K3B sp2_sp2_1 C5 C6 N6 H12 180.000 5.0 2 -K3B const_19 N7 C8 N9 C4 0.000 10.0 2 -K3B sp2_sp3_1 C8 N9 "C1'" "C2'" 150.000 10.0 6 -K3B sp3_sp3_37 "C2'" "C1'" "O4'" "C4'" 180.000 10.0 3 -K3B sp3_sp3_5 N9 "C1'" "C2'" "O2'" 60.000 10.0 3 -K3B sp3_sp3_31 "C3'" "C2'" "O2'" H18 180.000 10.0 3 -K3B sp3_sp3_14 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 -K3B sp3_sp3_34 "C2'" "C3'" "O3'" H19 180.000 10.0 3 -K3B sp3_sp3_23 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 -K3B sp3_sp3_29 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 -K3B sp3_sp3_40 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 -K3B sp3_sp3_49 "C4'" "C5'" "O5'" CAP 180.000 10.0 3 +K3B const_0 N3 C2 N1 C6 0.000 0.0 1 +K3B const_1 N1 C2 N3 C4 0.000 0.0 1 +K3B const_2 N9 C8 N7 C5 0.000 0.0 1 +K3B sp3_sp3_1 CAQ CAP "O5'" "C5'" 180.000 10.0 3 +K3B const_3 CAR CAS NAT CAU 180.000 0.0 1 +K3B const_4 CAR CAS NBA CAZ 180.000 0.0 1 +K3B const_5 NAT CAU CAZ CAY 180.000 0.0 1 +K3B const_6 CAZ CAU NAT CAS 0.000 0.0 1 +K3B const_7 CAZ CAU NAV CAW 0.000 0.0 1 +K3B const_8 NAX CAW NAV CAU 0.000 0.0 1 +K3B const_9 NAV CAW NAX CAY 0.000 0.0 1 +K3B const_10 NBB CAY CAZ NBA 0.000 0.0 1 +K3B const_11 NBB CAY NAX CAW 180.000 0.0 1 +K3B sp2_sp2_1 NAX CAY NBB H16 0.000 5.0 2 +K3B const_12 CAY CAZ NBA CAS 180.000 0.0 1 +K3B const_13 N9 C4 C5 N7 0.000 0.0 1 +K3B const_14 C5 C4 N3 C2 0.000 0.0 1 +K3B const_15 C5 C4 N9 C8 0.000 0.0 1 +K3B const_16 C6 C5 N7 C8 180.000 0.0 1 +K3B const_17 N7 C5 C6 N6 0.000 0.0 1 +K3B const_18 N6 C6 N1 C2 180.000 0.0 1 +K3B sp2_sp2_2 C5 C6 N6 H12 180.000 5.0 2 +K3B const_19 N7 C8 N9 C4 0.000 0.0 1 +K3B sp2_sp3_1 C8 N9 "C1'" "C2'" 150.000 20.0 6 +K3B sp3_sp3_2 "C2'" "C1'" "O4'" "C4'" 180.000 10.0 3 +K3B sp3_sp3_3 N9 "C1'" "C2'" "O2'" 60.000 10.0 3 +K3B sp3_sp3_4 "C3'" "C2'" "O2'" H18 180.000 10.0 3 +K3B sp3_sp3_5 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +K3B sp3_sp3_6 "C2'" "C3'" "O3'" H19 180.000 10.0 3 +K3B sp3_sp3_7 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +K3B sp3_sp3_8 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 +K3B sp3_sp3_9 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +K3B sp3_sp3_10 "C4'" "C5'" "O5'" CAP 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -286,67 +341,115 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -K3B chir_1 "C1'" "O4'" N9 "C2'" negative -K3B chir_2 "C2'" "O2'" "C1'" "C3'" negative -K3B chir_3 "C3'" "O3'" "C4'" "C2'" positive -K3B chir_4 "C4'" "O4'" "C3'" "C5'" negative +K3B chir_1 "C1'" "O4'" N9 "C2'" negative +K3B chir_2 "C2'" "O2'" "C1'" "C3'" negative +K3B chir_3 "C3'" "O3'" "C4'" "C2'" positive +K3B chir_4 "C4'" "O4'" "C3'" "C5'" negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -K3B plan-1 "C1'" 0.020 -K3B plan-1 C2 0.020 -K3B plan-1 C4 0.020 -K3B plan-1 C5 0.020 -K3B plan-1 C6 0.020 -K3B plan-1 C8 0.020 -K3B plan-1 H1 0.020 -K3B plan-1 H8 0.020 -K3B plan-1 N1 0.020 -K3B plan-1 N3 0.020 -K3B plan-1 N6 0.020 -K3B plan-1 N7 0.020 -K3B plan-1 N9 0.020 -K3B plan-2 CAR 0.020 -K3B plan-2 CAS 0.020 -K3B plan-2 CAU 0.020 -K3B plan-2 CAW 0.020 -K3B plan-2 CAY 0.020 -K3B plan-2 CAZ 0.020 -K3B plan-2 H11 0.020 -K3B plan-2 H14 0.020 -K3B plan-2 NAT 0.020 -K3B plan-2 NAV 0.020 -K3B plan-2 NAX 0.020 -K3B plan-2 NBA 0.020 -K3B plan-2 NBB 0.020 -K3B plan-3 C6 0.020 -K3B plan-3 H12 0.020 -K3B plan-3 H13 0.020 -K3B plan-3 N6 0.020 -K3B plan-4 CAY 0.020 -K3B plan-4 H16 0.020 -K3B plan-4 H17 0.020 -K3B plan-4 NBB 0.020 +K3B plan-1 C2 0.020 +K3B plan-1 C4 0.020 +K3B plan-1 C5 0.020 +K3B plan-1 C6 0.020 +K3B plan-1 H1 0.020 +K3B plan-1 N1 0.020 +K3B plan-1 N3 0.020 +K3B plan-1 N6 0.020 +K3B plan-1 N7 0.020 +K3B plan-1 N9 0.020 +K3B plan-2 "C1'" 0.020 +K3B plan-2 C4 0.020 +K3B plan-2 C5 0.020 +K3B plan-2 C6 0.020 +K3B plan-2 C8 0.020 +K3B plan-2 H8 0.020 +K3B plan-2 N3 0.020 +K3B plan-2 N7 0.020 +K3B plan-2 N9 0.020 +K3B plan-3 CAR 0.020 +K3B plan-3 CAS 0.020 +K3B plan-3 CAU 0.020 +K3B plan-3 CAY 0.020 +K3B plan-3 CAZ 0.020 +K3B plan-3 H14 0.020 +K3B plan-3 NAT 0.020 +K3B plan-3 NAV 0.020 +K3B plan-3 NBA 0.020 +K3B plan-4 CAU 0.020 +K3B plan-4 CAW 0.020 +K3B plan-4 CAY 0.020 +K3B plan-4 CAZ 0.020 +K3B plan-4 H11 0.020 +K3B plan-4 NAT 0.020 +K3B plan-4 NAV 0.020 +K3B plan-4 NAX 0.020 +K3B plan-4 NBA 0.020 +K3B plan-4 NBB 0.020 +K3B plan-5 C6 0.020 +K3B plan-5 H12 0.020 +K3B plan-5 H13 0.020 +K3B plan-5 N6 0.020 +K3B plan-6 CAY 0.020 +K3B plan-6 H16 0.020 +K3B plan-6 H17 0.020 +K3B plan-6 NBB 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +K3B ring-1 C2 YES +K3B ring-1 C4 YES +K3B ring-1 C5 YES +K3B ring-1 C6 YES +K3B ring-1 N1 YES +K3B ring-1 N3 YES +K3B ring-2 C4 YES +K3B ring-2 C5 YES +K3B ring-2 N9 YES +K3B ring-2 C8 YES +K3B ring-2 N7 YES +K3B ring-3 CAS YES +K3B ring-3 CAU YES +K3B ring-3 CAZ YES +K3B ring-3 NAT YES +K3B ring-3 NBA YES +K3B ring-4 CAU YES +K3B ring-4 CAW YES +K3B ring-4 CAY YES +K3B ring-4 CAZ YES +K3B ring-4 NAV YES +K3B ring-4 NAX YES +K3B ring-5 C1' NO +K3B ring-5 C2' NO +K3B ring-5 C3' NO +K3B ring-5 C4' NO +K3B ring-5 O4' NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -K3B InChI InChI 1.03 InChI=1S/C18H18N10O4/c19-14-10-16(23-5-21-14)27-9(26-10)2-1-3-31-4-8-12(29)13(30)18(32-8)28-7-25-11-15(20)22-6-24-17(11)28/h5-8,12-13,18,29-30H,3-4H2,(H2,20,22,24)(H3,19,21,23,26,27)/t8-,12-,13-,18-/m1/s1 -K3B InChIKey InChI 1.03 BVXWUAMSMQSLCT-IKGPEZKQSA-N -K3B SMILES_CANONICAL CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC#Cc4[nH]c5ncnc(N)c5n4)[C@@H](O)[C@H]3O -K3B SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](COCC#Cc4[nH]c5ncnc(N)c5n4)[CH](O)[CH]3O -K3B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1nc(c2c(n1)[nH]c(n2)C#CCOC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)N -K3B SMILES "OpenEye OEToolkits" 2.0.7 c1nc(c2c(n1)[nH]c(n2)C#CCOCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)N +K3B InChI InChI 1.03 "InChI=1S/C18H18N10O4/c19-14-10-16(23-5-21-14)27-9(26-10)2-1-3-31-4-8-12(29)13(30)18(32-8)28-7-25-11-15(20)22-6-24-17(11)28/h5-8,12-13,18,29-30H,3-4H2,(H2,20,22,24)(H3,19,21,23,26,27)/t8-,12-,13-,18-/m1/s1" +K3B InChIKey InChI 1.03 BVXWUAMSMQSLCT-IKGPEZKQSA-N +K3B SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC#Cc4[nH]c5ncnc(N)c5n4)[C@@H](O)[C@H]3O" +K3B SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](COCC#Cc4[nH]c5ncnc(N)c5n4)[CH](O)[CH]3O" +K3B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)[nH]c(n2)C#CCOC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)N" +K3B SMILES "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)[nH]c(n2)C#CCOCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -K3B acedrg 243 "dictionary generator" -K3B acedrg_database 11 "data source" -K3B rdkit 2017.03.2 "Chemoinformatics tool" -K3B refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +K3B acedrg 326 "dictionary generator" +K3B acedrg_database 12 "data source" +K3B rdkit 2023.03.3 "Chemoinformatics tool" +K3B servalcat 0.4.120 'optimization tool' diff --git a/k/K3E.cif b/k/K3E.cif index 6edf9c6ef..823717c64 100644 --- a/k/K3E.cif +++ b/k/K3E.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,170 +7,245 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -K3E K3E (2~{R},3~{S},4~{R},5~{R})-2-(aminomethyl)-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]oxolane-3,4-diol NON-POLYMER 68 41 . -# +K3E K3E "(2~{R},3~{S},4~{R},5~{R})-2-(aminomethyl)-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]oxolane-3,4-diol" NON-POLYMER 68 41 . + data_comp_K3E -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -K3E C2 C CR16 0 20.181 5.708 8.204 -K3E C4 C CR56 0 18.203 6.584 8.648 -K3E C5 C CR56 0 17.622 5.341 8.806 -K3E C6 C CR6 0 18.456 4.214 8.632 -K3E N9 N NT 0 17.206 7.498 8.866 -K3E "C1'" C CH1 0 17.350 8.955 8.803 -K3E "C2'" C CH1 0 16.951 9.550 7.455 -K3E "C3'" C CH1 0 15.456 9.798 7.669 -K3E "C4'" C CH1 0 15.425 10.263 9.130 -K3E "C5'" C CH2 0 14.128 9.990 9.862 -K3E C8 C CR15 0 16.067 6.773 9.141 -K3E CAP C CH2 0 14.421 11.536 11.699 -K3E CAQ C CSP 0 15.794 11.788 12.142 -K3E CAR C CSP 0 16.924 11.970 12.489 -K3E CAS C CR5 0 18.289 12.097 12.878 -K3E CAU C CR56 0 20.307 11.654 13.727 -K3E CAW C CR16 0 22.426 11.857 14.328 -K3E CAY C CR6 0 21.486 13.673 13.234 -K3E CAZ C CR56 0 20.291 12.922 13.172 -K3E CBC C CH1 0 18.590 9.811 13.968 -K3E CBE C CH1 0 19.234 8.248 15.586 -K3E CBF C CH2 0 20.633 8.183 16.168 -K3E CBH C CH1 0 19.052 7.525 14.250 -K3E CBJ C CH1 0 19.271 8.654 13.240 -K3E N1 N NRD6 0 19.760 4.438 8.325 -K3E N3 N NRD6 0 19.490 6.840 8.344 -K3E N6 N NH2 0 18.034 2.959 8.753 -K3E N7 N NRD5 0 16.275 5.477 9.117 -K3E NAT N NR5 0 19.046 11.139 13.541 -K3E NAV N NRD6 0 21.356 11.061 14.325 -K3E NAX N NRD6 0 22.560 13.098 13.833 -K3E NBA N NRD5 0 19.032 13.185 12.648 -K3E NBB N NH2 0 21.611 14.902 12.742 -K3E NBG N NT2 0 20.738 8.949 17.412 -K3E "O2'" O OH1 0 17.675 10.732 7.185 -K3E "O3'" O OH1 0 14.936 10.794 6.797 -K3E "O4'" O O2 0 16.504 9.535 9.772 -K3E "O5'" O O2 0 14.286 10.181 11.285 -K3E OBD O O2 0 18.893 9.633 15.336 -K3E OBI O OH1 0 17.750 6.959 14.154 -K3E OBK O OH1 0 18.672 8.407 11.986 -K3E H1 H H 0 21.095 5.814 7.989 -K3E H2 H H 0 18.284 9.197 8.994 -K3E H3 H H 0 17.093 8.888 6.727 -K3E H4 H H 0 14.948 8.952 7.567 -K3E H5 H H 0 15.618 11.223 9.169 -K3E H6 H H 0 13.848 9.066 9.689 -K3E H7 H H 0 13.427 10.585 9.520 -K3E H8 H H 0 15.228 7.155 9.330 -K3E H9 H H 0 14.197 12.148 10.959 -K3E H10 H H 0 13.800 11.712 12.444 -K3E H11 H H 0 23.199 11.497 14.736 -K3E H12 H H 0 17.611 9.736 13.837 -K3E H13 H H 0 18.600 7.875 16.245 -K3E H14 H H 0 21.274 8.540 15.516 -K3E H15 H H 0 20.866 7.246 16.348 -K3E H16 H H 0 19.742 6.822 14.138 -K3E H17 H H 0 20.241 8.832 13.125 -K3E H18 H H 0 18.277 2.360 8.160 -K3E H19 H H 0 17.516 2.737 9.425 -K3E H20 H H 0 21.263 15.095 11.961 -K3E H21 H H 0 22.042 15.513 13.201 -K3E H22 H H 0 21.584 8.977 17.680 -K3E H23 H H 0 20.478 9.787 17.274 -K3E H25 H H 0 18.464 10.526 6.948 -K3E H26 H H 0 14.116 10.916 6.981 -K3E H27 H H 0 17.751 6.206 14.545 -K3E H28 H H 0 19.013 7.706 11.649 +K3E C2 C1 C CR16 0 8.332 0.967 -1.811 +K3E C4 C2 C CR56 0 6.467 1.530 -0.774 +K3E C5 C3 C CR56 0 7.168 2.140 0.250 +K3E C6 C4 C CR6 0 8.574 2.130 0.175 +K3E N9 N1 N NH0 0 5.133 1.676 -0.460 +K3E "C1'" C5 C CH1 0 3.979 1.202 -1.237 +K3E "C2'" C6 C CH1 0 3.906 -0.320 -1.414 +K3E "C3'" C7 C CH1 0 2.392 -0.589 -1.428 +K3E "C4'" C8 C CH1 0 1.827 0.495 -0.496 +K3E "C5'" C9 C CH2 0 1.606 0.110 0.947 +K3E C8 C10 C CR15 0 5.111 2.370 0.726 +K3E CAP C11 C CH2 0 0.485 0.928 2.931 +K3E CAQ C12 C CSP 0 -0.882 0.409 2.847 +K3E CAR C13 C CSP 0 -1.994 -0.017 2.733 +K3E CAS C14 C CR5 0 -3.307 -0.525 2.539 +K3E CAU C15 C CR56 0 -5.203 -1.143 1.568 +K3E CAW C16 C CR16 0 -7.239 -1.936 1.265 +K3E CAY C17 C CR6 0 -6.435 -1.977 3.435 +K3E CAZ C18 C CR56 0 -5.256 -1.400 2.925 +K3E CBC C19 C CH1 0 -3.429 -0.145 0.045 +K3E CBE C20 C CH1 0 -4.280 0.350 -2.099 +K3E CBF C21 C CH2 0 -5.618 -0.032 -2.682 +K3E CBH C22 C CH1 0 -3.134 -0.663 -2.269 +K3E CBJ C23 C CH1 0 -2.976 -1.285 -0.871 +K3E N1 N2 N N20 0 9.136 1.519 -0.896 +K3E N3 N3 N N20 0 7.004 0.919 -1.845 +K3E N6 N4 N NH2 0 9.367 2.683 1.093 +K3E N7 N5 N N20 0 6.299 2.668 1.191 +K3E NAT N6 N NH0 0 -3.965 -0.587 1.333 +K3E NAV N7 N N20 0 -6.177 -1.394 0.678 +K3E NAX N8 N N20 0 -7.430 -2.238 2.554 +K3E NBA N9 N N20 0 -4.075 -1.011 3.512 +K3E NBB N10 N NH2 0 -6.617 -2.276 4.722 +K3E NBG N11 N N32 0 -5.710 0.176 -4.130 +K3E "O2'" O1 O OH1 0 4.535 -0.723 -2.615 +K3E "O3'" O2 O OH1 0 1.833 -0.475 -2.734 +K3E "O4'" O3 O O2 0 2.780 1.578 -0.563 +K3E "O5'" O4 O O2 0 1.006 1.223 1.635 +K3E OBD O5 O O2 0 -4.440 0.548 -0.676 +K3E OBI O6 O OH1 0 -1.939 -0.018 -2.699 +K3E OBK O7 O OH1 0 -1.652 -1.650 -0.538 +K3E H1 H1 H H 0 8.772 0.554 -2.540 +K3E H2 H2 H H 0 3.994 1.640 -2.154 +K3E H3 H3 H H 0 4.328 -0.769 -0.637 +K3E H4 H4 H H 0 2.210 -1.497 -1.071 +K3E H5 H5 H H 0 0.960 0.808 -0.858 +K3E H6 H6 H H 0 2.466 -0.117 1.365 +K3E H7 H7 H H 0 1.019 -0.679 0.992 +K3E H8 H8 H H 0 4.314 2.608 1.168 +K3E H9 H9 H H 0 0.488 1.748 3.467 +K3E H10 H10 H H 0 1.060 0.273 3.386 +K3E H11 H11 H H 0 -7.963 -2.137 0.690 +K3E H12 H12 H H 0 -2.649 0.488 0.201 +K3E H13 H13 H H 0 -4.003 1.214 -2.493 +K3E H14 H14 H H 0 -6.320 0.509 -2.261 +K3E H15 H15 H H 0 -5.805 -0.978 -2.493 +K3E H16 H16 H H 0 -3.376 -1.370 -2.923 +K3E H17 H17 H H 0 -3.586 -2.060 -0.770 +K3E H18 H18 H H 0 10.243 2.649 1.001 +K3E H19 H19 H H 0 9.016 3.084 1.794 +K3E H20 H20 H H 0 -7.374 -2.637 4.991 +K3E H21 H21 H H 0 -5.978 -2.111 5.306 +K3E H22 H22 H H 0 -6.542 0.047 -4.474 +K3E H23 H23 H H 0 -5.133 -0.313 -4.638 +K3E H25 H25 H H 0 5.372 -0.707 -2.533 +K3E H26 H26 H H 0 1.042 -0.765 -2.747 +K3E H27 H27 H H 0 -1.987 0.191 -3.513 +K3E H28 H28 H H 0 -1.424 -2.342 -0.957 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +K3E C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +K3E C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +K3E C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +K3E C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +K3E N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +K3E "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +K3E "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +K3E "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +K3E "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +K3E "C5'" C(C[5]C[5]O[5]H)(OC)(H)2 +K3E C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +K3E CAP C(CC)(OC)(H)2 +K3E CAQ C(CC[5a])(CHHO) +K3E CAR C(C[5a]N[5a]2)(CC) +K3E CAS C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(CC){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +K3E CAU C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<2>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,2|H<1>} +K3E CAW C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +K3E CAY C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +K3E CAZ C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>} +K3E CBC C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<2>,1|C<3>,1|C<4>,1|O<2>,2|H<1>,2|N<2>} +K3E CBE C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H){1|N<3>,1|O<2>,2|H<1>} +K3E CBF C(C[5]C[5]O[5]H)(NHH)(H)2 +K3E CBH C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +K3E CBJ C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +K3E N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +K3E N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +K3E N6 N(C[6a]C[5a,6a]N[6a])(H)2 +K3E N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +K3E NAT N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]C){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +K3E NAV N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +K3E NAX N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +K3E NBA N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<4>,1|N<3>,2|N<2>} +K3E NBB N(C[6a]C[5a,6a]N[6a])(H)2 +K3E NBG N(CC[5]HH)(H)2 +K3E "O2'" O(C[5]C[5]2H)(H) +K3E "O3'" O(C[5]C[5]2H)(H) +K3E "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +K3E "O5'" O(CC[5]HH)(CCHH) +K3E OBD O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +K3E OBI O(C[5]C[5]2H)(H) +K3E OBK O(C[5]C[5]2H)(H) +K3E H1 H(C[6a]N[6a]2) +K3E H2 H(C[5]N[5a]C[5]O[5]) +K3E H3 H(C[5]C[5]2O) +K3E H4 H(C[5]C[5]2O) +K3E H5 H(C[5]C[5]O[5]C) +K3E H6 H(CC[5]HO) +K3E H7 H(CC[5]HO) +K3E H8 H(C[5a]N[5a]2) +K3E H9 H(CCHO) +K3E H10 H(CCHO) +K3E H11 H(C[6a]N[6a]2) +K3E H12 H(C[5]N[5a]C[5]O[5]) +K3E H13 H(C[5]C[5]O[5]C) +K3E H14 H(CC[5]HN) +K3E H15 H(CC[5]HN) +K3E H16 H(C[5]C[5]2O) +K3E H17 H(C[5]C[5]2O) +K3E H18 H(NC[6a]H) +K3E H19 H(NC[6a]H) +K3E H20 H(NC[6a]H) +K3E H21 H(NC[6a]H) +K3E H22 H(NCH) +K3E H23 H(NCH) +K3E H25 H(OC[5]) +K3E H26 H(OC[5]) +K3E H27 H(OC[5]) +K3E H28 H(OC[5]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -K3E C6 N6 SINGLE n 1.330 0.0100 1.330 0.0100 -K3E C5 N7 SINGLE y 1.388 0.0100 1.388 0.0100 -K3E C8 N7 DOUBLE y 1.310 0.0100 1.310 0.0100 -K3E C5 C6 DOUBLE y 1.408 0.0100 1.408 0.0100 -K3E C6 N1 SINGLE y 1.354 0.0100 1.354 0.0100 -K3E C4 C5 SINGLE y 1.381 0.0100 1.381 0.0100 -K3E N9 C8 SINGLE y 1.372 0.0200 1.372 0.0200 -K3E C2 N1 DOUBLE y 1.339 0.0100 1.339 0.0100 -K3E "C2'" "O2'" SINGLE n 1.411 0.0100 1.411 0.0100 -K3E "C2'" "C3'" SINGLE n 1.531 0.0100 1.531 0.0100 -K3E "C1'" "C2'" SINGLE n 1.525 0.0100 1.525 0.0100 -K3E C4 N9 SINGLE y 1.372 0.0100 1.372 0.0100 -K3E C4 N3 DOUBLE y 1.343 0.0100 1.343 0.0100 -K3E N9 "C1'" SINGLE n 1.458 0.0200 1.458 0.0200 -K3E "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 -K3E "C3'" "C4'" SINGLE n 1.535 0.0100 1.535 0.0100 -K3E C2 N3 SINGLE y 1.330 0.0100 1.330 0.0100 -K3E "C1'" "O4'" SINGLE n 1.409 0.0100 1.409 0.0100 -K3E "C4'" "O4'" SINGLE n 1.451 0.0100 1.451 0.0100 -K3E "C4'" "C5'" SINGLE n 1.511 0.0128 1.511 0.0128 -K3E "C5'" "O5'" SINGLE n 1.430 0.0192 1.430 0.0192 -K3E CAY NBB SINGLE n 1.330 0.0100 1.330 0.0100 -K3E CAY NAX SINGLE y 1.354 0.0100 1.354 0.0100 -K3E CAY CAZ DOUBLE y 1.409 0.0100 1.409 0.0100 -K3E CAP "O5'" SINGLE n 1.418 0.0110 1.418 0.0110 -K3E CAZ NBA SINGLE y 1.391 0.0100 1.391 0.0100 -K3E CAS NBA DOUBLE y 1.333 0.0200 1.333 0.0200 -K3E CAW NAX DOUBLE y 1.339 0.0100 1.339 0.0100 -K3E CAU CAZ SINGLE y 1.383 0.0100 1.383 0.0100 -K3E CAR CAS SINGLE n 1.425 0.0114 1.425 0.0114 -K3E CAS NAT SINGLE y 1.370 0.0200 1.370 0.0200 -K3E CAQ CAR TRIPLE n 1.192 0.0100 1.192 0.0100 -K3E CAP CAQ SINGLE n 1.464 0.0100 1.464 0.0100 -K3E CAW NAV SINGLE y 1.330 0.0100 1.330 0.0100 -K3E CAU NAT SINGLE y 1.373 0.0100 1.373 0.0100 -K3E CAU NAV DOUBLE y 1.341 0.0100 1.341 0.0100 -K3E CBJ OBK SINGLE n 1.411 0.0100 1.411 0.0100 -K3E CBC NAT SINGLE n 1.459 0.0149 1.459 0.0149 -K3E CBC CBJ SINGLE n 1.527 0.0100 1.527 0.0100 -K3E CBH CBJ SINGLE n 1.531 0.0100 1.531 0.0100 -K3E CBC OBD SINGLE n 1.412 0.0100 1.412 0.0100 -K3E CBH OBI SINGLE n 1.422 0.0100 1.422 0.0100 -K3E CBE CBH SINGLE n 1.528 0.0117 1.528 0.0117 -K3E CBE OBD SINGLE n 1.446 0.0100 1.446 0.0100 -K3E CBE CBF SINGLE n 1.516 0.0118 1.516 0.0118 -K3E CBF NBG SINGLE n 1.464 0.0200 1.464 0.0200 -K3E C2 H1 SINGLE n 1.082 0.0130 0.945 0.0200 -K3E "C1'" H2 SINGLE n 1.089 0.0100 0.984 0.0200 -K3E "C2'" H3 SINGLE n 1.089 0.0100 0.994 0.0200 -K3E "C3'" H4 SINGLE n 1.089 0.0100 0.992 0.0200 -K3E "C4'" H5 SINGLE n 1.089 0.0100 0.981 0.0200 -K3E "C5'" H6 SINGLE n 1.089 0.0100 0.981 0.0200 -K3E "C5'" H7 SINGLE n 1.089 0.0100 0.981 0.0200 -K3E C8 H8 SINGLE n 1.082 0.0130 0.942 0.0170 -K3E CAP H9 SINGLE n 1.089 0.0100 0.985 0.0100 -K3E CAP H10 SINGLE n 1.089 0.0100 0.985 0.0100 -K3E CAW H11 SINGLE n 1.082 0.0130 0.945 0.0200 -K3E CBC H12 SINGLE n 1.089 0.0100 0.993 0.0200 -K3E CBE H13 SINGLE n 1.089 0.0100 0.988 0.0100 -K3E CBF H14 SINGLE n 1.089 0.0100 0.982 0.0100 -K3E CBF H15 SINGLE n 1.089 0.0100 0.982 0.0100 -K3E CBH H16 SINGLE n 1.089 0.0100 0.992 0.0200 -K3E CBJ H17 SINGLE n 1.089 0.0100 0.994 0.0200 -K3E N6 H18 SINGLE n 1.016 0.0100 0.877 0.0200 -K3E N6 H19 SINGLE n 1.016 0.0100 0.877 0.0200 -K3E NBB H20 SINGLE n 1.016 0.0100 0.877 0.0200 -K3E NBB H21 SINGLE n 1.016 0.0100 0.877 0.0200 -K3E NBG H22 SINGLE n 1.036 0.0160 0.888 0.0200 -K3E NBG H23 SINGLE n 1.036 0.0160 0.888 0.0200 -K3E "O2'" H25 SINGLE n 0.970 0.0120 0.849 0.0200 -K3E "O3'" H26 SINGLE n 0.970 0.0120 0.849 0.0200 -K3E OBI H27 SINGLE n 0.970 0.0120 0.849 0.0200 -K3E OBK H28 SINGLE n 0.970 0.0120 0.849 0.0200 +K3E C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +K3E C5 N7 SINGLE y 1.388 0.0100 1.388 0.0100 +K3E C8 N7 DOUBLE y 1.311 0.0100 1.311 0.0100 +K3E C5 C6 DOUBLE y 1.407 0.0100 1.407 0.0100 +K3E C6 N1 SINGLE y 1.355 0.0106 1.355 0.0106 +K3E C4 C5 SINGLE y 1.382 0.0100 1.382 0.0100 +K3E N9 C8 SINGLE y 1.371 0.0100 1.371 0.0100 +K3E C2 N1 DOUBLE y 1.338 0.0100 1.338 0.0100 +K3E "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 +K3E "C2'" "C3'" SINGLE n 1.532 0.0103 1.532 0.0103 +K3E "C1'" "C2'" SINGLE n 1.528 0.0100 1.528 0.0100 +K3E C4 N9 SINGLE y 1.374 0.0101 1.374 0.0101 +K3E C4 N3 DOUBLE y 1.344 0.0100 1.344 0.0100 +K3E N9 "C1'" SINGLE n 1.462 0.0102 1.462 0.0102 +K3E "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 +K3E "C3'" "C4'" SINGLE n 1.532 0.0100 1.532 0.0100 +K3E C2 N3 SINGLE y 1.329 0.0100 1.329 0.0100 +K3E "C1'" "O4'" SINGLE n 1.423 0.0100 1.423 0.0100 +K3E "C4'" "O4'" SINGLE n 1.444 0.0100 1.444 0.0100 +K3E "C4'" "C5'" SINGLE n 1.503 0.0100 1.503 0.0100 +K3E "C5'" "O5'" SINGLE n 1.421 0.0171 1.421 0.0171 +K3E CAY NBB SINGLE n 1.332 0.0107 1.332 0.0107 +K3E CAY NAX SINGLE y 1.355 0.0106 1.355 0.0106 +K3E CAY CAZ DOUBLE y 1.408 0.0100 1.408 0.0100 +K3E CAP "O5'" SINGLE n 1.419 0.0113 1.419 0.0113 +K3E CAZ NBA SINGLE y 1.381 0.0200 1.381 0.0200 +K3E CAS NBA DOUBLE y 1.331 0.0146 1.331 0.0146 +K3E CAW NAX DOUBLE y 1.338 0.0100 1.338 0.0100 +K3E CAU CAZ SINGLE y 1.383 0.0118 1.383 0.0118 +K3E CAR CAS SINGLE n 1.421 0.0100 1.421 0.0100 +K3E CAS NAT SINGLE y 1.371 0.0100 1.371 0.0100 +K3E CAQ CAR TRIPLE n 1.196 0.0100 1.196 0.0100 +K3E CAP CAQ SINGLE n 1.464 0.0100 1.464 0.0100 +K3E CAW NAV SINGLE y 1.329 0.0100 1.329 0.0100 +K3E CAU NAT SINGLE y 1.373 0.0100 1.373 0.0100 +K3E CAU NAV DOUBLE y 1.343 0.0114 1.343 0.0114 +K3E CBJ OBK SINGLE n 1.412 0.0100 1.412 0.0100 +K3E CBC NAT SINGLE n 1.457 0.0116 1.457 0.0116 +K3E CBC CBJ SINGLE n 1.530 0.0107 1.530 0.0107 +K3E CBH CBJ SINGLE n 1.532 0.0103 1.532 0.0103 +K3E CBC OBD SINGLE n 1.423 0.0100 1.423 0.0100 +K3E CBH OBI SINGLE n 1.422 0.0100 1.422 0.0100 +K3E CBE CBH SINGLE n 1.527 0.0118 1.527 0.0118 +K3E CBE OBD SINGLE n 1.444 0.0100 1.444 0.0100 +K3E CBE CBF SINGLE n 1.500 0.0117 1.500 0.0117 +K3E CBF NBG SINGLE n 1.461 0.0200 1.461 0.0200 +K3E C2 H1 SINGLE n 1.085 0.0150 0.946 0.0200 +K3E "C1'" H2 SINGLE n 1.092 0.0100 1.016 0.0200 +K3E "C2'" H3 SINGLE n 1.092 0.0100 0.991 0.0200 +K3E "C3'" H4 SINGLE n 1.092 0.0100 0.991 0.0200 +K3E "C4'" H5 SINGLE n 1.092 0.0100 0.990 0.0200 +K3E "C5'" H6 SINGLE n 1.092 0.0100 0.981 0.0200 +K3E "C5'" H7 SINGLE n 1.092 0.0100 0.981 0.0200 +K3E C8 H8 SINGLE n 1.085 0.0150 0.942 0.0168 +K3E CAP H9 SINGLE n 1.092 0.0100 0.980 0.0185 +K3E CAP H10 SINGLE n 1.092 0.0100 0.980 0.0185 +K3E CAW H11 SINGLE n 1.085 0.0150 0.946 0.0200 +K3E CBC H12 SINGLE n 1.092 0.0100 1.016 0.0200 +K3E CBE H13 SINGLE n 1.092 0.0100 0.989 0.0200 +K3E CBF H14 SINGLE n 1.092 0.0100 0.981 0.0171 +K3E CBF H15 SINGLE n 1.092 0.0100 0.981 0.0171 +K3E CBH H16 SINGLE n 1.092 0.0100 0.991 0.0200 +K3E CBJ H17 SINGLE n 1.092 0.0100 0.991 0.0200 +K3E N6 H18 SINGLE n 1.013 0.0120 0.880 0.0200 +K3E N6 H19 SINGLE n 1.013 0.0120 0.880 0.0200 +K3E NBB H20 SINGLE n 1.013 0.0120 0.880 0.0200 +K3E NBB H21 SINGLE n 1.013 0.0120 0.880 0.0200 +K3E NBG H22 SINGLE n 1.018 0.0520 0.910 0.0200 +K3E NBG H23 SINGLE n 1.018 0.0520 0.910 0.0200 +K3E "O2'" H25 SINGLE n 0.972 0.0180 0.839 0.0200 +K3E "O3'" H26 SINGLE n 0.972 0.0180 0.839 0.0200 +K3E OBI H27 SINGLE n 0.972 0.0180 0.839 0.0200 +K3E OBK H28 SINGLE n 0.972 0.0180 0.839 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -179,132 +253,133 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -K3E N1 C2 N3 129.332 1.50 -K3E N1 C2 H1 115.313 1.50 -K3E N3 C2 H1 115.355 1.50 -K3E C5 C4 N9 107.666 1.69 -K3E C5 C4 N3 126.489 1.50 -K3E N9 C4 N3 125.845 1.50 -K3E N7 C5 C6 132.145 1.50 -K3E N7 C5 C4 110.588 1.50 -K3E C6 C5 C4 117.267 1.50 -K3E N6 C6 C5 123.792 1.50 -K3E N6 C6 N1 118.799 1.50 -K3E C5 C6 N1 117.409 1.50 -K3E C8 N9 C4 107.594 1.50 -K3E C8 N9 "C1'" 126.078 2.46 -K3E C4 N9 "C1'" 125.158 1.54 -K3E "C2'" "C1'" N9 113.752 2.20 -K3E "C2'" "C1'" "O4'" 106.047 1.50 -K3E "C2'" "C1'" H2 109.015 1.50 -K3E N9 "C1'" "O4'" 108.167 1.51 -K3E N9 "C1'" H2 109.246 1.50 -K3E "O4'" "C1'" H2 109.807 1.50 -K3E "O2'" "C2'" "C3'" 112.782 2.45 -K3E "O2'" "C2'" "C1'" 111.715 2.69 -K3E "O2'" "C2'" H3 110.448 1.97 -K3E "C3'" "C2'" "C1'" 101.239 1.50 -K3E "C3'" "C2'" H3 110.596 1.51 -K3E "C1'" "C2'" H3 110.636 1.70 -K3E "C2'" "C3'" "O3'" 111.581 2.83 -K3E "C2'" "C3'" "C4'" 102.602 1.50 -K3E "C2'" "C3'" H4 110.504 1.75 -K3E "O3'" "C3'" "C4'" 111.281 2.46 -K3E "O3'" "C3'" H4 110.380 1.67 -K3E "C4'" "C3'" H4 110.452 2.54 -K3E "C3'" "C4'" "O4'" 105.388 1.50 -K3E "C3'" "C4'" "C5'" 114.866 1.63 -K3E "C3'" "C4'" H5 109.363 1.86 -K3E "O4'" "C4'" "C5'" 108.773 1.50 -K3E "O4'" "C4'" H5 108.947 1.50 -K3E "C5'" "C4'" H5 108.581 1.56 -K3E "C4'" "C5'" "O5'" 108.695 2.96 -K3E "C4'" "C5'" H6 109.808 1.50 -K3E "C4'" "C5'" H7 109.808 1.50 -K3E "O5'" "C5'" H6 109.925 1.50 -K3E "O5'" "C5'" H7 109.925 1.50 -K3E H6 "C5'" H7 108.460 1.50 -K3E N7 C8 N9 112.130 1.94 -K3E N7 C8 H8 123.170 1.50 -K3E N9 C8 H8 124.701 2.19 -K3E "O5'" CAP CAQ 109.984 1.89 -K3E "O5'" CAP H9 109.361 1.50 -K3E "O5'" CAP H10 109.361 1.50 -K3E CAQ CAP H9 109.370 1.50 -K3E CAQ CAP H10 109.370 1.50 -K3E H9 CAP H10 108.277 1.50 -K3E CAR CAQ CAP 180.000 3.00 -K3E CAS CAR CAQ 177.524 1.50 -K3E NBA CAS CAR 124.909 1.64 -K3E NBA CAS NAT 109.076 1.88 -K3E CAR CAS NAT 126.016 1.50 -K3E CAZ CAU NAT 106.481 1.50 -K3E CAZ CAU NAV 126.489 1.50 -K3E NAT CAU NAV 127.030 1.50 -K3E NAX CAW NAV 129.332 1.50 -K3E NAX CAW H11 115.313 1.50 -K3E NAV CAW H11 115.355 1.50 -K3E NBB CAY NAX 118.799 1.50 -K3E NBB CAY CAZ 123.792 1.50 -K3E NAX CAY CAZ 117.409 1.50 -K3E CAY CAZ NBA 132.672 1.50 -K3E CAY CAZ CAU 117.267 1.50 -K3E NBA CAZ CAU 110.061 1.50 -K3E NAT CBC CBJ 113.659 1.50 -K3E NAT CBC OBD 108.583 1.50 -K3E NAT CBC H12 109.361 1.50 -K3E CBJ CBC OBD 106.047 1.50 -K3E CBJ CBC H12 109.015 1.50 -K3E OBD CBC H12 109.807 1.50 -K3E CBH CBE OBD 105.508 1.50 -K3E CBH CBE CBF 115.298 1.50 -K3E CBH CBE H13 109.143 1.50 -K3E OBD CBE CBF 108.989 1.51 -K3E OBD CBE H13 109.115 1.50 -K3E CBF CBE H13 108.793 1.50 -K3E CBE CBF NBG 110.786 2.77 -K3E CBE CBF H14 109.129 1.50 -K3E CBE CBF H15 109.129 1.50 -K3E NBG CBF H14 108.847 1.50 -K3E NBG CBF H15 108.847 1.50 -K3E H14 CBF H15 108.010 1.71 -K3E CBJ CBH OBI 111.581 2.83 -K3E CBJ CBH CBE 102.352 1.50 -K3E CBJ CBH H16 110.504 1.75 -K3E OBI CBH CBE 110.985 2.41 -K3E OBI CBH H16 110.380 1.67 -K3E CBE CBH H16 110.624 1.81 -K3E OBK CBJ CBC 111.715 2.69 -K3E OBK CBJ CBH 112.782 2.45 -K3E OBK CBJ H17 110.448 1.97 -K3E CBC CBJ CBH 101.239 1.50 -K3E CBC CBJ H17 110.636 1.70 -K3E CBH CBJ H17 110.596 1.51 -K3E C6 N1 C2 118.521 1.50 -K3E C4 N3 C2 110.982 1.50 -K3E C6 N6 H18 119.723 1.50 -K3E C6 N6 H19 119.723 1.50 -K3E H18 N6 H19 120.554 1.88 -K3E C5 N7 C8 103.927 1.50 -K3E CAS NAT CAU 108.085 1.55 -K3E CAS NAT CBC 126.265 2.24 -K3E CAU NAT CBC 125.650 2.04 -K3E CAW NAV CAU 110.982 1.50 -K3E CAY NAX CAW 118.521 1.50 -K3E CAZ NBA CAS 106.297 1.50 -K3E CAY NBB H20 119.723 1.50 -K3E CAY NBB H21 119.723 1.50 -K3E H20 NBB H21 120.554 1.88 -K3E CBF NBG H22 109.971 3.00 -K3E CBF NBG H23 109.971 3.00 -K3E H22 NBG H23 107.163 3.00 -K3E "C2'" "O2'" H25 109.103 2.13 -K3E "C3'" "O3'" H26 108.744 3.00 -K3E "C1'" "O4'" "C4'" 109.903 1.50 -K3E "C5'" "O5'" CAP 112.659 1.50 -K3E CBC OBD CBE 109.426 1.50 -K3E CBH OBI H27 108.744 3.00 -K3E CBJ OBK H28 109.103 2.13 +K3E N1 C2 N3 129.210 1.50 +K3E N1 C2 H1 115.363 1.50 +K3E N3 C2 H1 115.427 1.50 +K3E C5 C4 N9 105.797 1.50 +K3E C5 C4 N3 126.355 1.50 +K3E N9 C4 N3 127.848 1.50 +K3E N7 C5 C6 131.998 1.50 +K3E N7 C5 C4 110.646 1.50 +K3E C6 C5 C4 117.356 1.50 +K3E N6 C6 C5 123.773 1.50 +K3E N6 C6 N1 118.852 1.50 +K3E C5 C6 N1 117.375 1.50 +K3E C8 N9 C4 105.958 1.50 +K3E C8 N9 "C1'" 127.072 3.00 +K3E C4 N9 "C1'" 126.969 2.94 +K3E "C2'" "C1'" N9 113.380 2.77 +K3E "C2'" "C1'" "O4'" 106.114 1.65 +K3E "C2'" "C1'" H2 109.222 1.50 +K3E N9 "C1'" "O4'" 108.577 1.50 +K3E N9 "C1'" H2 109.411 1.50 +K3E "O4'" "C1'" H2 109.833 2.53 +K3E "O2'" "C2'" "C3'" 112.677 3.00 +K3E "O2'" "C2'" "C1'" 110.814 3.00 +K3E "O2'" "C2'" H3 110.904 1.50 +K3E "C3'" "C2'" "C1'" 101.406 1.50 +K3E "C3'" "C2'" H3 110.788 1.91 +K3E "C1'" "C2'" H3 110.342 1.91 +K3E "C2'" "C3'" "O3'" 111.671 3.00 +K3E "C2'" "C3'" "C4'" 102.593 1.50 +K3E "C2'" "C3'" H4 110.454 1.85 +K3E "O3'" "C3'" "C4'" 110.713 3.00 +K3E "O3'" "C3'" H4 110.541 2.08 +K3E "C4'" "C3'" H4 110.577 3.00 +K3E "C3'" "C4'" "O4'" 105.318 1.50 +K3E "C3'" "C4'" "C5'" 115.774 1.50 +K3E "C3'" "C4'" H5 109.322 2.54 +K3E "O4'" "C4'" "C5'" 108.805 1.68 +K3E "O4'" "C4'" H5 109.120 1.50 +K3E "C5'" "C4'" H5 108.550 2.60 +K3E "C4'" "C5'" "O5'" 108.618 3.00 +K3E "C4'" "C5'" H6 109.827 1.50 +K3E "C4'" "C5'" H7 109.827 1.50 +K3E "O5'" "C5'" H6 109.762 1.50 +K3E "O5'" "C5'" H7 109.762 1.50 +K3E H6 "C5'" H7 108.474 1.50 +K3E N7 C8 N9 113.692 1.50 +K3E N7 C8 H8 123.359 1.50 +K3E N9 C8 H8 122.949 1.50 +K3E "O5'" CAP CAQ 111.828 3.00 +K3E "O5'" CAP H9 109.418 1.50 +K3E "O5'" CAP H10 109.418 1.50 +K3E CAQ CAP H9 109.833 1.50 +K3E CAQ CAP H10 109.833 1.50 +K3E H9 CAP H10 108.267 1.56 +K3E CAR CAQ CAP 180.000 3.00 +K3E CAS CAR CAQ 180.000 3.00 +K3E NBA CAS CAR 126.375 3.00 +K3E NBA CAS NAT 108.871 3.00 +K3E CAR CAS NAT 124.754 3.00 +K3E CAZ CAU NAT 106.299 1.50 +K3E CAZ CAU NAV 126.355 1.50 +K3E NAT CAU NAV 127.346 2.27 +K3E NAX CAW NAV 129.210 1.50 +K3E NAX CAW H11 115.363 1.50 +K3E NAV CAW H11 115.427 1.50 +K3E NBB CAY NAX 118.852 1.50 +K3E NBB CAY CAZ 123.773 1.50 +K3E NAX CAY CAZ 117.375 1.50 +K3E CAY CAZ NBA 132.763 1.50 +K3E CAY CAZ CAU 117.356 1.50 +K3E NBA CAZ CAU 109.881 1.50 +K3E NAT CBC CBJ 113.836 2.21 +K3E NAT CBC OBD 108.593 1.50 +K3E NAT CBC H12 109.130 1.50 +K3E CBJ CBC OBD 106.114 1.65 +K3E CBJ CBC H12 109.222 1.50 +K3E OBD CBC H12 109.833 2.53 +K3E CBH CBE OBD 105.543 1.50 +K3E CBH CBE CBF 115.315 1.50 +K3E CBH CBE H13 109.150 1.50 +K3E OBD CBE CBF 108.990 2.06 +K3E OBD CBE H13 109.056 2.47 +K3E CBF CBE H13 109.032 1.50 +K3E CBE CBF NBG 110.715 3.00 +K3E CBE CBF H14 109.117 1.50 +K3E CBE CBF H15 109.117 1.50 +K3E NBG CBF H14 107.218 3.00 +K3E NBG CBF H15 107.218 3.00 +K3E H14 CBF H15 108.001 2.24 +K3E CBJ CBH OBI 111.671 3.00 +K3E CBJ CBH CBE 102.511 1.50 +K3E CBJ CBH H16 110.454 1.85 +K3E OBI CBH CBE 110.821 3.00 +K3E OBI CBH H16 110.541 2.08 +K3E CBE CBH H16 110.726 2.46 +K3E OBK CBJ CBC 110.814 3.00 +K3E OBK CBJ CBH 112.677 3.00 +K3E OBK CBJ H17 110.904 1.50 +K3E CBC CBJ CBH 101.406 1.50 +K3E CBC CBJ H17 110.342 1.91 +K3E CBH CBJ H17 110.788 1.91 +K3E C6 N1 C2 118.603 1.50 +K3E C4 N3 C2 111.101 1.50 +K3E C6 N6 H18 119.818 3.00 +K3E C6 N6 H19 119.818 3.00 +K3E H18 N6 H19 120.363 3.00 +K3E C5 N7 C8 103.906 1.50 +K3E CAS NAT CAU 107.959 2.57 +K3E CAS NAT CBC 126.303 3.00 +K3E CAU NAT CBC 125.738 3.00 +K3E CAW NAV CAU 111.101 1.50 +K3E CAY NAX CAW 118.603 1.50 +K3E CAZ NBA CAS 106.990 3.00 +K3E CAY NBB H20 119.818 3.00 +K3E CAY NBB H21 119.818 3.00 +K3E H20 NBB H21 120.363 3.00 +K3E CBF NBG H22 114.894 3.00 +K3E CBF NBG H23 114.894 3.00 +K3E H22 NBG H23 107.839 3.00 +K3E "C2'" "O2'" H25 109.217 3.00 +K3E "C3'" "O3'" H26 109.389 3.00 +K3E "C1'" "O4'" "C4'" 109.502 2.85 +K3E "C5'" "O5'" CAP 112.148 1.50 +K3E CBC OBD CBE 109.526 3.00 +K3E CBH OBI H27 109.389 3.00 +K3E CBJ OBK H28 109.217 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -315,52 +390,50 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -K3E const_sp2_sp2_1 N3 C2 N1 C6 0.000 5.0 2 -K3E const_49 N1 C2 N3 C4 0.000 10.0 2 -K3E const_17 N9 C8 N7 C5 0.000 10.0 2 -K3E sp3_sp3_85 CAR CAQ CAP "O5'" 180.000 10.0 3 -K3E sp3_sp3_82 CAQ CAP "O5'" "C5'" 180.000 10.0 3 -K3E other_tor_3 CAP CAQ CAR CAS 180.000 10.0 1 -K3E other_tor_1 CAQ CAR CAS NBA 90.000 10.0 1 -K3E const_53 CAR CAS NAT CAU 180.000 10.0 2 -K3E const_24 CAR CAS NBA CAZ 180.000 10.0 2 -K3E const_28 NAT CAU CAZ CAY 180.000 10.0 2 -K3E const_31 CAZ CAU NAT CAS 0.000 10.0 2 -K3E const_55 CAZ CAU NAV CAW 0.000 10.0 2 -K3E const_43 NAX CAW NAV CAU 0.000 10.0 2 -K3E const_41 NAV CAW NAX CAY 0.000 10.0 2 -K3E const_38 NBB CAY CAZ NBA 0.000 10.0 2 -K3E const_40 NBB CAY NAX CAW 180.000 10.0 2 -K3E sp2_sp2_7 NAX CAY NBB H20 0.000 5.0 2 -K3E const_26 CAY CAZ NBA CAS 180.000 10.0 2 -K3E sp3_sp3_35 NAT CBC CBJ OBK 60.000 10.0 3 -K3E sp2_sp3_7 CAS NAT CBC CBJ 150.000 10.0 6 -K3E sp3_sp3_92 NAT CBC OBD CBE 60.000 10.0 3 -K3E const_sp2_sp2_9 N9 C4 C5 N7 0.000 5.0 2 -K3E const_13 C5 C4 N3 C2 0.000 10.0 2 -K3E const_45 C5 C4 N9 C8 0.000 10.0 2 -K3E sp3_sp3_97 CBH CBE CBF NBG 180.000 10.0 3 -K3E sp3_sp3_53 CBF CBE CBH OBI 60.000 10.0 3 -K3E sp3_sp3_59 CBF CBE OBD CBC 180.000 10.0 3 -K3E sp3_sp3_106 CBE CBF NBG H22 180.000 10.0 3 -K3E sp3_sp3_44 OBI CBH CBJ OBK -60.000 10.0 3 -K3E sp3_sp3_94 CBJ CBH OBI H27 180.000 10.0 3 -K3E sp3_sp3_88 CBC CBJ OBK H28 180.000 10.0 3 -K3E const_16 C6 C5 N7 C8 180.000 10.0 2 -K3E const_sp2_sp2_8 N7 C5 C6 N6 0.000 5.0 2 -K3E const_sp2_sp2_4 N6 C6 N1 C2 180.000 5.0 2 -K3E sp2_sp2_1 C5 C6 N6 H18 180.000 5.0 2 -K3E const_19 N7 C8 N9 C4 0.000 10.0 2 -K3E sp2_sp3_1 C8 N9 "C1'" "C2'" 150.000 10.0 6 -K3E sp3_sp3_67 "C2'" "C1'" "O4'" "C4'" 180.000 10.0 3 -K3E sp3_sp3_5 N9 "C1'" "C2'" "O2'" 60.000 10.0 3 -K3E sp3_sp3_61 "C3'" "C2'" "O2'" H25 180.000 10.0 3 -K3E sp3_sp3_14 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 -K3E sp3_sp3_64 "C2'" "C3'" "O3'" H26 180.000 10.0 3 -K3E sp3_sp3_23 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 -K3E sp3_sp3_29 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 -K3E sp3_sp3_70 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 -K3E sp3_sp3_79 "C4'" "C5'" "O5'" CAP 180.000 10.0 3 +K3E const_0 N3 C2 N1 C6 0.000 0.0 1 +K3E const_1 N1 C2 N3 C4 0.000 0.0 1 +K3E const_2 N9 C8 N7 C5 0.000 0.0 1 +K3E sp3_sp3_1 CAQ CAP "O5'" "C5'" 180.000 10.0 3 +K3E const_3 CAR CAS NAT CAU 180.000 0.0 1 +K3E const_4 CAR CAS NBA CAZ 180.000 0.0 1 +K3E const_5 NAT CAU CAZ CAY 180.000 0.0 1 +K3E const_6 CAZ CAU NAT CAS 0.000 0.0 1 +K3E const_7 CAZ CAU NAV CAW 0.000 0.0 1 +K3E const_8 NAX CAW NAV CAU 0.000 0.0 1 +K3E const_9 NAV CAW NAX CAY 0.000 0.0 1 +K3E const_10 NBB CAY CAZ NBA 0.000 0.0 1 +K3E const_11 NBB CAY NAX CAW 180.000 0.0 1 +K3E sp2_sp2_1 NAX CAY NBB H20 0.000 5.0 2 +K3E const_12 CAY CAZ NBA CAS 180.000 0.0 1 +K3E sp3_sp3_2 NAT CBC CBJ OBK 60.000 10.0 3 +K3E sp2_sp3_1 CAS NAT CBC CBJ 150.000 20.0 6 +K3E sp3_sp3_3 NAT CBC OBD CBE 60.000 10.0 3 +K3E const_13 N9 C4 C5 N7 0.000 0.0 1 +K3E const_14 C5 C4 N3 C2 0.000 0.0 1 +K3E const_15 C5 C4 N9 C8 0.000 0.0 1 +K3E sp3_sp3_4 CBH CBE CBF NBG 180.000 10.0 3 +K3E sp3_sp3_5 CBF CBE CBH OBI 60.000 10.0 3 +K3E sp3_sp3_6 CBF CBE OBD CBC 180.000 10.0 3 +K3E sp3_sp3_7 CBE CBF NBG H22 180.000 10.0 3 +K3E sp3_sp3_8 OBI CBH CBJ OBK -60.000 10.0 3 +K3E sp3_sp3_9 CBJ CBH OBI H27 180.000 10.0 3 +K3E sp3_sp3_10 CBC CBJ OBK H28 180.000 10.0 3 +K3E const_16 C6 C5 N7 C8 180.000 0.0 1 +K3E const_17 N7 C5 C6 N6 0.000 0.0 1 +K3E const_18 N6 C6 N1 C2 180.000 0.0 1 +K3E sp2_sp2_2 C5 C6 N6 H18 180.000 5.0 2 +K3E const_19 N7 C8 N9 C4 0.000 0.0 1 +K3E sp2_sp3_2 C8 N9 "C1'" "C2'" 150.000 20.0 6 +K3E sp3_sp3_11 "C2'" "C1'" "O4'" "C4'" 180.000 10.0 3 +K3E sp3_sp3_12 N9 "C1'" "C2'" "O2'" 60.000 10.0 3 +K3E sp3_sp3_13 "C3'" "C2'" "O2'" H25 180.000 10.0 3 +K3E sp3_sp3_14 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +K3E sp3_sp3_15 "C2'" "C3'" "O3'" H26 180.000 10.0 3 +K3E sp3_sp3_16 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +K3E sp3_sp3_17 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 +K3E sp3_sp3_18 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +K3E sp3_sp3_19 "C4'" "C5'" "O5'" CAP 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -369,71 +442,124 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -K3E chir_1 "C1'" "O4'" N9 "C2'" negative -K3E chir_2 "C2'" "O2'" "C1'" "C3'" negative -K3E chir_3 "C3'" "O3'" "C4'" "C2'" positive -K3E chir_4 "C4'" "O4'" "C3'" "C5'" negative -K3E chir_5 CBC OBD NAT CBJ negative -K3E chir_6 CBE OBD CBH CBF negative -K3E chir_7 CBH OBI CBE CBJ positive -K3E chir_8 CBJ OBK CBC CBH negative +K3E chir_1 "C1'" "O4'" N9 "C2'" negative +K3E chir_2 "C2'" "O2'" "C1'" "C3'" negative +K3E chir_3 "C3'" "O3'" "C4'" "C2'" positive +K3E chir_4 "C4'" "O4'" "C3'" "C5'" negative +K3E chir_5 CBC OBD NAT CBJ negative +K3E chir_6 CBE OBD CBH CBF negative +K3E chir_7 CBH OBI CBE CBJ positive +K3E chir_8 CBJ OBK CBC CBH negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -K3E plan-1 "C1'" 0.020 -K3E plan-1 C2 0.020 -K3E plan-1 C4 0.020 -K3E plan-1 C5 0.020 -K3E plan-1 C6 0.020 -K3E plan-1 C8 0.020 -K3E plan-1 H1 0.020 -K3E plan-1 H8 0.020 -K3E plan-1 N1 0.020 -K3E plan-1 N3 0.020 -K3E plan-1 N6 0.020 -K3E plan-1 N7 0.020 -K3E plan-1 N9 0.020 -K3E plan-2 CAR 0.020 -K3E plan-2 CAS 0.020 -K3E plan-2 CAU 0.020 -K3E plan-2 CAW 0.020 -K3E plan-2 CAY 0.020 -K3E plan-2 CAZ 0.020 -K3E plan-2 CBC 0.020 -K3E plan-2 H11 0.020 -K3E plan-2 NAT 0.020 -K3E plan-2 NAV 0.020 -K3E plan-2 NAX 0.020 -K3E plan-2 NBA 0.020 -K3E plan-2 NBB 0.020 -K3E plan-3 C6 0.020 -K3E plan-3 H18 0.020 -K3E plan-3 H19 0.020 -K3E plan-3 N6 0.020 -K3E plan-4 CAY 0.020 -K3E plan-4 H20 0.020 -K3E plan-4 H21 0.020 -K3E plan-4 NBB 0.020 +K3E plan-1 C2 0.020 +K3E plan-1 C4 0.020 +K3E plan-1 C5 0.020 +K3E plan-1 C6 0.020 +K3E plan-1 H1 0.020 +K3E plan-1 N1 0.020 +K3E plan-1 N3 0.020 +K3E plan-1 N6 0.020 +K3E plan-1 N7 0.020 +K3E plan-1 N9 0.020 +K3E plan-2 "C1'" 0.020 +K3E plan-2 C4 0.020 +K3E plan-2 C5 0.020 +K3E plan-2 C6 0.020 +K3E plan-2 C8 0.020 +K3E plan-2 H8 0.020 +K3E plan-2 N3 0.020 +K3E plan-2 N7 0.020 +K3E plan-2 N9 0.020 +K3E plan-3 CAR 0.020 +K3E plan-3 CAS 0.020 +K3E plan-3 CAU 0.020 +K3E plan-3 CAY 0.020 +K3E plan-3 CAZ 0.020 +K3E plan-3 CBC 0.020 +K3E plan-3 NAT 0.020 +K3E plan-3 NAV 0.020 +K3E plan-3 NBA 0.020 +K3E plan-4 CAU 0.020 +K3E plan-4 CAW 0.020 +K3E plan-4 CAY 0.020 +K3E plan-4 CAZ 0.020 +K3E plan-4 H11 0.020 +K3E plan-4 NAT 0.020 +K3E plan-4 NAV 0.020 +K3E plan-4 NAX 0.020 +K3E plan-4 NBA 0.020 +K3E plan-4 NBB 0.020 +K3E plan-5 C6 0.020 +K3E plan-5 H18 0.020 +K3E plan-5 H19 0.020 +K3E plan-5 N6 0.020 +K3E plan-6 CAY 0.020 +K3E plan-6 H20 0.020 +K3E plan-6 H21 0.020 +K3E plan-6 NBB 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +K3E ring-1 C2 YES +K3E ring-1 C4 YES +K3E ring-1 C5 YES +K3E ring-1 C6 YES +K3E ring-1 N1 YES +K3E ring-1 N3 YES +K3E ring-2 C4 YES +K3E ring-2 C5 YES +K3E ring-2 N9 YES +K3E ring-2 C8 YES +K3E ring-2 N7 YES +K3E ring-3 CAS YES +K3E ring-3 CAU YES +K3E ring-3 CAZ YES +K3E ring-3 NAT YES +K3E ring-3 NBA YES +K3E ring-4 CAU YES +K3E ring-4 CAW YES +K3E ring-4 CAY YES +K3E ring-4 CAZ YES +K3E ring-4 NAV YES +K3E ring-4 NAX YES +K3E ring-5 CBC NO +K3E ring-5 CBE NO +K3E ring-5 CBH NO +K3E ring-5 CBJ NO +K3E ring-5 OBD NO +K3E ring-6 C1' NO +K3E ring-6 C2' NO +K3E ring-6 C3' NO +K3E ring-6 C4' NO +K3E ring-6 O4' NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -K3E InChI InChI 1.03 InChI=1S/C23H27N11O7/c24-4-9-14(35)17(38)23(40-9)34-11(32-13-19(26)28-7-30-21(13)34)2-1-3-39-5-10-15(36)16(37)22(41-10)33-8-31-12-18(25)27-6-29-20(12)33/h6-10,14-17,22-23,35-38H,3-5,24H2,(H2,25,27,29)(H2,26,28,30)/t9-,10-,14-,15-,16-,17-,22-,23-/m1/s1 -K3E InChIKey InChI 1.03 NNTKMVAYMCZJCQ-MKWZPUSRSA-N -K3E SMILES_CANONICAL CACTVS 3.385 NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCOC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56 -K3E SMILES CACTVS 3.385 NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCOC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56 -K3E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COCC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)CN)O)O)N)O)O)N -K3E SMILES "OpenEye OEToolkits" 2.0.7 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COCC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CN)O)O)N)O)O)N +K3E InChI InChI 1.03 "InChI=1S/C23H27N11O7/c24-4-9-14(35)17(38)23(40-9)34-11(32-13-19(26)28-7-30-21(13)34)2-1-3-39-5-10-15(36)16(37)22(41-10)33-8-31-12-18(25)27-6-29-20(12)33/h6-10,14-17,22-23,35-38H,3-5,24H2,(H2,25,27,29)(H2,26,28,30)/t9-,10-,14-,15-,16-,17-,22-,23-/m1/s1" +K3E InChIKey InChI 1.03 NNTKMVAYMCZJCQ-MKWZPUSRSA-N +K3E SMILES_CANONICAL CACTVS 3.385 "NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCOC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56" +K3E SMILES CACTVS 3.385 "NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCOC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56" +K3E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COCC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)CN)O)O)N)O)O)N" +K3E SMILES "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COCC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CN)O)O)N)O)O)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -K3E acedrg 243 "dictionary generator" -K3E acedrg_database 11 "data source" -K3E rdkit 2017.03.2 "Chemoinformatics tool" -K3E refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +K3E acedrg 326 "dictionary generator" +K3E acedrg_database 12 "data source" +K3E rdkit 2023.03.3 "Chemoinformatics tool" +K3E servalcat 0.4.120 'optimization tool' diff --git a/k/K3H.cif b/k/K3H.cif index 30442933d..4d77df545 100644 --- a/k/K3H.cif +++ b/k/K3H.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,176 +7,254 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -K3H K3H (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl-methyl-amino]methyl]oxolane-3,4-diol NON-POLYMER 71 42 . -# +K3H K3H "(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl-methyl-amino]methyl]oxolane-3,4-diol" NON-POLYMER 71 42 . + data_comp_K3H -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -K3H C4 C CR56 0 18.630 7.590 8.732 -K3H C5 C CR56 0 18.527 6.281 8.301 -K3H C6 C CR6 0 19.704 5.501 8.327 -K3H C8 C CR15 0 16.568 7.125 8.119 -K3H N1 N NRD6 0 20.843 6.094 8.771 -K3H N3 N NRD6 0 19.742 8.206 9.177 -K3H "C1'" C CH1 0 19.737 8.046 13.431 -K3H C2 C CR16 0 20.787 7.378 9.158 -K3H "C2'" C CH1 0 19.091 8.061 14.823 -K3H "C3'" C CH1 0 17.728 7.387 14.602 -K3H "C4'" C CH1 0 17.963 6.556 13.336 -K3H "C5'" C CH2 0 16.724 6.226 12.533 -K3H CAA C CH3 0 13.387 8.899 13.082 -K3H CAI C CSP 0 16.553 10.540 13.048 -K3H CAJ C CSP 0 17.735 10.346 12.864 -K3H CAL C CR16 0 23.442 9.896 12.109 -K3H CAO C CH2 0 15.093 10.678 13.028 -K3H CAP C CH2 0 13.975 9.885 10.946 -K3H CAZ C CR6 0 22.234 11.803 11.566 -K3H CBA C CR5 0 19.139 10.399 12.614 -K3H CBC C CR56 0 21.084 11.116 12.020 -K3H CBE C CR56 0 21.264 9.826 12.492 -K3H CBG C CH1 0 14.753 10.262 8.519 -K3H CBH C CH1 0 16.150 10.215 7.887 -K3H CBK C CH1 0 15.084 10.323 10.005 -K3H CBL C CH1 0 16.986 9.500 8.953 -K3H N6 N NH2 0 19.754 4.228 7.943 -K3H N7 N NRD5 0 17.221 6.004 7.917 -K3H N9 N NT 0 17.376 8.128 8.607 -K3H NAC N NH2 0 22.211 13.044 11.087 -K3H NAR N NRD6 0 23.423 11.148 11.626 -K3H NAT N NRD6 0 22.429 9.155 12.562 -K3H NAV N NRD5 0 19.742 11.477 12.099 -K3H NBN N NT 0 14.441 9.564 12.310 -K3H NBP N NT 0 20.026 9.370 12.874 -K3H "O2'" O OH1 0 19.901 7.380 15.758 -K3H "O3'" O OH1 0 17.334 6.554 15.686 -K3H "O4'" O O2 0 18.847 7.391 12.553 -K3H "O5'" O OH1 0 16.135 7.391 11.971 -K3H OAF O OH1 0 13.999 11.401 8.121 -K3H OAG O OH1 0 16.673 11.497 7.603 -K3H OAX O O2 0 16.216 9.438 10.133 -K3H H1 H H 0 15.649 7.224 7.938 -K3H H2 H H 0 20.580 7.526 13.481 -K3H H3 H H 0 21.604 7.747 9.459 -K3H H4 H H 0 18.959 8.998 15.129 -K3H H5 H H 0 17.032 8.071 14.430 -K3H H6 H H 0 18.429 5.725 13.569 -K3H H7 H H 0 16.071 5.782 13.114 -K3H H8 H H 0 16.963 5.605 11.812 -K3H H9 H H 0 13.743 8.618 13.947 -K3H H10 H H 0 13.067 8.114 12.596 -K3H H11 H H 0 12.645 9.519 13.222 -K3H H12 H H 0 24.291 9.481 12.132 -K3H H13 H H 0 14.853 11.525 12.595 -K3H H14 H H 0 14.762 10.710 13.952 -K3H H15 H H 0 13.535 9.098 10.561 -K3H H16 H H 0 13.307 10.600 10.999 -K3H H17 H H 0 14.253 9.431 8.309 -K3H H18 H H 0 16.128 9.681 7.050 -K3H H19 H H 0 15.360 11.243 10.239 -K3H H20 H H 0 17.797 10.031 9.123 -K3H H21 H H 0 20.153 3.636 8.452 -K3H H22 H H 0 19.388 3.989 7.183 -K3H H23 H H 0 21.566 13.290 10.547 -K3H H24 H H 0 22.842 13.609 11.315 -K3H H26 H H 0 19.944 6.557 15.551 -K3H H27 H H 0 16.892 7.020 16.242 -K3H H28 H H 0 15.652 7.166 11.312 -K3H H29 H H 0 13.241 11.372 8.501 -K3H H30 H H 0 16.668 11.972 8.307 +K3H C4 C1 C CR56 0 2.106 2.527 -2.222 +K3H C5 C2 C CR56 0 2.104 3.217 -1.024 +K3H C6 C3 C CR6 0 1.583 4.525 -1.026 +K3H C8 C4 C CR15 0 2.945 1.312 -0.606 +K3H N1 N1 N N20 0 1.118 5.007 -2.204 +K3H N3 N2 N N20 0 1.655 2.987 -3.402 +K3H "C1'" C5 C CH1 0 -1.317 -0.156 1.246 +K3H C2 C6 C CR16 0 1.185 4.225 -3.287 +K3H "C2'" C7 C CH1 0 -1.650 0.559 -0.072 +K3H "C3'" C8 C CH1 0 -1.930 2.002 0.381 +K3H "C4'" C9 C CH1 0 -1.040 2.150 1.621 +K3H "C5'" C10 C CH2 0 -1.481 3.178 2.640 +K3H CAA C11 C CH3 0 2.599 -4.178 0.500 +K3H CAI C12 C CSP 0 -0.600 -3.729 0.132 +K3H CAJ C13 C CSP 0 -1.425 -3.156 0.781 +K3H CAL C14 C CR16 0 -5.049 0.413 3.518 +K3H CAO C15 C CH2 0 0.415 -4.348 -0.731 +K3H CAP C16 C CH2 0 1.932 -2.300 -0.982 +K3H CAZ C17 C CR6 0 -5.405 -1.866 3.331 +K3H CBA C18 C CR5 0 -2.405 -2.413 1.494 +K3H CBC C19 C CR56 0 -4.193 -1.917 2.617 +K3H CBE C20 C CR56 0 -3.509 -0.731 2.425 +K3H CBG C21 C CH1 0 3.645 -2.064 -2.951 +K3H CBH C22 C CH1 0 4.135 -0.609 -2.831 +K3H CBK C23 C CH1 0 2.192 -2.011 -2.462 +K3H CBL C24 C CH1 0 2.846 0.222 -2.935 +K3H N6 N3 N NH2 0 1.516 5.297 0.059 +K3H N7 N4 N N20 0 2.643 2.440 -0.011 +K3H N9 N5 N NH0 0 2.665 1.299 -1.952 +K3H NAC N6 N NH2 0 -6.162 -2.934 3.583 +K3H NAR N7 N N20 0 -5.813 -0.653 3.777 +K3H NAT N8 N N20 0 -3.896 0.481 2.861 +K3H NAV N9 N N20 0 -3.498 -2.947 2.033 +K3H NBN N10 N N30 0 1.773 -3.753 -0.664 +K3H NBP N11 N NH0 0 -2.376 -1.055 1.713 +K3H "O2'" O1 O OH1 0 -0.563 0.440 -0.970 +K3H "O3'" O2 O OH1 0 -1.560 2.981 -0.584 +K3H "O4'" O3 O O2 0 -1.067 0.844 2.232 +K3H "O5'" O4 O OH1 0 -0.539 3.283 3.695 +K3H OAF O5 O OH1 0 3.701 -2.536 -4.294 +K3H OAG O6 O OH1 0 5.045 -0.265 -3.858 +K3H OAX O7 O O2 0 1.751 -0.674 -2.768 +K3H H1 H1 H H 0 3.339 0.584 -0.157 +K3H H2 H2 H H 0 -0.458 -0.684 1.128 +K3H H3 H3 H H 0 0.850 4.608 -4.085 +K3H H4 H4 H H 0 -2.469 0.166 -0.470 +K3H H5 H5 H H 0 -2.890 2.103 0.614 +K3H H6 H6 H H 0 -0.111 2.360 1.340 +K3H H7 H7 H H 0 -1.576 4.052 2.207 +K3H H8 H8 H H 0 -2.351 2.921 3.008 +K3H H9 H9 H H 0 3.536 -3.952 0.343 +K3H H10 H10 H H 0 2.527 -5.143 0.625 +K3H H11 H11 H H 0 2.288 -3.726 1.307 +K3H H12 H12 H H 0 -5.375 1.237 3.851 +K3H H13 H13 H H 0 0.478 -5.302 -0.512 +K3H H14 H14 H H 0 0.110 -4.288 -1.661 +K3H H15 H15 H H 0 1.120 -1.818 -0.713 +K3H H16 H16 H H 0 2.670 -1.923 -0.452 +K3H H17 H17 H H 0 4.192 -2.653 -2.370 +K3H H18 H18 H H 0 4.557 -0.476 -1.947 +K3H H19 H19 H H 0 1.651 -2.638 -3.003 +K3H H20 H20 H H 0 2.790 0.613 -3.870 +K3H H21 H21 H H 0 1.181 6.110 0.006 +K3H H22 H22 H H 0 1.809 4.994 0.833 +K3H H23 H23 H H 0 -6.916 -2.849 4.033 +K3H H24 H24 H H 0 -5.909 -3.729 3.300 +K3H H26 H26 H H 0 -0.778 0.725 -1.732 +K3H H27 H27 H H 0 -2.108 2.990 -1.221 +K3H H28 H28 H H 0 -0.807 3.867 4.246 +K3H H29 H29 H H 0 3.580 -3.369 -4.325 +K3H H30 H30 H H 0 5.418 0.471 -3.691 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +K3H C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +K3H C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +K3H C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +K3H C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +K3H N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +K3H N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +K3H "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<2>,1|C<3>,1|C<4>,1|O<2>,2|H<1>,2|N<2>} +K3H C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +K3H "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +K3H "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +K3H "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +K3H "C5'" C(C[5]C[5]O[5]H)(OH)(H)2 +K3H CAA C(NCC)(H)3 +K3H CAI C(CC[5a])(CHHN) +K3H CAJ C(C[5a]N[5a]2)(CC) +K3H CAL C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +K3H CAO C(NCC)(CC)(H)2 +K3H CAP C(C[5]C[5]O[5]H)(NCC)(H)2 +K3H CAZ C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +K3H CBA C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(CC){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +K3H CBC C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>} +K3H CBE C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<2>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,2|H<1>} +K3H CBG C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +K3H CBH C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +K3H CBK C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H){1|N<3>,1|O<2>,2|H<1>} +K3H CBL C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +K3H N6 N(C[6a]C[5a,6a]N[6a])(H)2 +K3H N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +K3H N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +K3H NAC N(C[6a]C[5a,6a]N[6a])(H)2 +K3H NAR N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +K3H NAT N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +K3H NAV N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<4>,1|N<3>,2|N<2>} +K3H NBN N(CC[5]HH)(CCHH)(CH3) +K3H NBP N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]C){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +K3H "O2'" O(C[5]C[5]2H)(H) +K3H "O3'" O(C[5]C[5]2H)(H) +K3H "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +K3H "O5'" O(CC[5]HH)(H) +K3H OAF O(C[5]C[5]2H)(H) +K3H OAG O(C[5]C[5]2H)(H) +K3H OAX O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +K3H H1 H(C[5a]N[5a]2) +K3H H2 H(C[5]N[5a]C[5]O[5]) +K3H H3 H(C[6a]N[6a]2) +K3H H4 H(C[5]C[5]2O) +K3H H5 H(C[5]C[5]2O) +K3H H6 H(C[5]C[5]O[5]C) +K3H H7 H(CC[5]HO) +K3H H8 H(CC[5]HO) +K3H H9 H(CHHN) +K3H H10 H(CHHN) +K3H H11 H(CHHN) +K3H H12 H(C[6a]N[6a]2) +K3H H13 H(CCHN) +K3H H14 H(CCHN) +K3H H15 H(CC[5]HN) +K3H H16 H(CC[5]HN) +K3H H17 H(C[5]C[5]2O) +K3H H18 H(C[5]C[5]2O) +K3H H19 H(C[5]C[5]O[5]C) +K3H H20 H(C[5]N[5a]C[5]O[5]) +K3H H21 H(NC[6a]H) +K3H H22 H(NC[6a]H) +K3H H23 H(NC[6a]H) +K3H H24 H(NC[6a]H) +K3H H26 H(OC[5]) +K3H H27 H(OC[5]) +K3H H28 H(OC) +K3H H29 H(OC[5]) +K3H H30 H(OC[5]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -K3H C6 N6 SINGLE n 1.330 0.0100 1.330 0.0100 -K3H C5 N7 SINGLE y 1.388 0.0100 1.388 0.0100 -K3H C8 N7 DOUBLE y 1.310 0.0100 1.310 0.0100 -K3H C5 C6 DOUBLE y 1.408 0.0100 1.408 0.0100 -K3H C6 N1 SINGLE y 1.354 0.0100 1.354 0.0100 -K3H C4 C5 SINGLE y 1.381 0.0100 1.381 0.0100 -K3H C8 N9 SINGLE y 1.372 0.0200 1.372 0.0200 -K3H N1 C2 DOUBLE y 1.339 0.0100 1.339 0.0100 -K3H CBH OAG SINGLE n 1.411 0.0100 1.411 0.0100 -K3H CBG CBH SINGLE n 1.531 0.0100 1.531 0.0100 -K3H CBH CBL SINGLE n 1.525 0.0100 1.525 0.0100 -K3H C4 N9 SINGLE y 1.372 0.0100 1.372 0.0100 -K3H C4 N3 DOUBLE y 1.343 0.0100 1.343 0.0100 -K3H CBG OAF SINGLE n 1.422 0.0100 1.422 0.0100 -K3H CBL N9 SINGLE n 1.458 0.0200 1.458 0.0200 -K3H CBG CBK SINGLE n 1.528 0.0117 1.528 0.0117 -K3H N3 C2 SINGLE y 1.330 0.0100 1.330 0.0100 -K3H CBL OAX SINGLE n 1.409 0.0100 1.409 0.0100 -K3H CBK OAX SINGLE n 1.446 0.0100 1.446 0.0100 -K3H CAP CBK SINGLE n 1.516 0.0118 1.516 0.0118 -K3H CAP NBN SINGLE n 1.461 0.0180 1.461 0.0180 -K3H CAZ NAC SINGLE n 1.330 0.0100 1.330 0.0100 -K3H CAZ NAR SINGLE y 1.354 0.0100 1.354 0.0100 -K3H CAZ CBC DOUBLE y 1.409 0.0100 1.409 0.0100 -K3H CAA NBN SINGLE n 1.461 0.0113 1.461 0.0113 -K3H CAO NBN SINGLE n 1.467 0.0139 1.467 0.0139 -K3H CBC NAV SINGLE y 1.391 0.0100 1.391 0.0100 -K3H CBA NAV DOUBLE y 1.333 0.0200 1.333 0.0200 -K3H CAL NAR DOUBLE y 1.339 0.0100 1.339 0.0100 -K3H CBC CBE SINGLE y 1.383 0.0100 1.383 0.0100 -K3H "C5'" "O5'" SINGLE n 1.421 0.0131 1.421 0.0131 -K3H CAJ CBA SINGLE n 1.425 0.0114 1.425 0.0114 -K3H CBA NBP SINGLE y 1.376 0.0200 1.376 0.0200 -K3H CAI CAJ TRIPLE n 1.192 0.0100 1.192 0.0100 -K3H CAI CAO SINGLE n 1.464 0.0133 1.464 0.0133 -K3H CAL NAT SINGLE y 1.330 0.0100 1.330 0.0100 -K3H CBE NAT DOUBLE y 1.341 0.0100 1.341 0.0100 -K3H CBE NBP SINGLE y 1.372 0.0100 1.372 0.0100 -K3H "C4'" "O4'" SINGLE n 1.451 0.0100 1.451 0.0100 -K3H "C1'" "O4'" SINGLE n 1.412 0.0100 1.412 0.0100 -K3H "C1'" NBP SINGLE n 1.451 0.0191 1.451 0.0191 -K3H "C4'" "C5'" SINGLE n 1.511 0.0177 1.511 0.0177 -K3H "C3'" "C4'" SINGLE n 1.535 0.0100 1.535 0.0100 -K3H "C1'" "C2'" SINGLE n 1.527 0.0100 1.527 0.0100 -K3H "C2'" "C3'" SINGLE n 1.531 0.0100 1.531 0.0100 -K3H "C2'" "O2'" SINGLE n 1.411 0.0100 1.411 0.0100 -K3H "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 -K3H C8 H1 SINGLE n 1.082 0.0130 0.942 0.0170 -K3H "C1'" H2 SINGLE n 1.089 0.0100 0.993 0.0200 -K3H C2 H3 SINGLE n 1.082 0.0130 0.945 0.0200 -K3H "C2'" H4 SINGLE n 1.089 0.0100 0.994 0.0200 -K3H "C3'" H5 SINGLE n 1.089 0.0100 0.992 0.0200 -K3H "C4'" H6 SINGLE n 1.089 0.0100 0.981 0.0200 -K3H "C5'" H7 SINGLE n 1.089 0.0100 0.981 0.0200 -K3H "C5'" H8 SINGLE n 1.089 0.0100 0.981 0.0200 -K3H CAA H9 SINGLE n 1.089 0.0100 0.977 0.0113 -K3H CAA H10 SINGLE n 1.089 0.0100 0.977 0.0113 -K3H CAA H11 SINGLE n 1.089 0.0100 0.977 0.0113 -K3H CAL H12 SINGLE n 1.082 0.0130 0.945 0.0200 -K3H CAO H13 SINGLE n 1.089 0.0100 0.981 0.0131 -K3H CAO H14 SINGLE n 1.089 0.0100 0.981 0.0131 -K3H CAP H15 SINGLE n 1.089 0.0100 0.980 0.0107 -K3H CAP H16 SINGLE n 1.089 0.0100 0.980 0.0107 -K3H CBG H17 SINGLE n 1.089 0.0100 0.992 0.0200 -K3H CBH H18 SINGLE n 1.089 0.0100 0.994 0.0200 -K3H CBK H19 SINGLE n 1.089 0.0100 0.988 0.0100 -K3H CBL H20 SINGLE n 1.089 0.0100 0.984 0.0200 -K3H N6 H21 SINGLE n 1.016 0.0100 0.877 0.0200 -K3H N6 H22 SINGLE n 1.016 0.0100 0.877 0.0200 -K3H NAC H23 SINGLE n 1.016 0.0100 0.877 0.0200 -K3H NAC H24 SINGLE n 1.016 0.0100 0.877 0.0200 -K3H "O2'" H26 SINGLE n 0.970 0.0120 0.849 0.0200 -K3H "O3'" H27 SINGLE n 0.970 0.0120 0.849 0.0200 -K3H "O5'" H28 SINGLE n 0.970 0.0120 0.848 0.0200 -K3H OAF H29 SINGLE n 0.970 0.0120 0.849 0.0200 -K3H OAG H30 SINGLE n 0.970 0.0120 0.849 0.0200 +K3H C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +K3H C5 N7 SINGLE y 1.388 0.0100 1.388 0.0100 +K3H C8 N7 DOUBLE y 1.311 0.0100 1.311 0.0100 +K3H C5 C6 DOUBLE y 1.407 0.0100 1.407 0.0100 +K3H C6 N1 SINGLE y 1.355 0.0106 1.355 0.0106 +K3H C4 C5 SINGLE y 1.382 0.0100 1.382 0.0100 +K3H C8 N9 SINGLE y 1.371 0.0100 1.371 0.0100 +K3H N1 C2 DOUBLE y 1.338 0.0100 1.338 0.0100 +K3H CBH OAG SINGLE n 1.412 0.0100 1.412 0.0100 +K3H CBG CBH SINGLE n 1.532 0.0103 1.532 0.0103 +K3H CBH CBL SINGLE n 1.528 0.0100 1.528 0.0100 +K3H C4 N9 SINGLE y 1.374 0.0101 1.374 0.0101 +K3H C4 N3 DOUBLE y 1.344 0.0100 1.344 0.0100 +K3H CBG OAF SINGLE n 1.422 0.0100 1.422 0.0100 +K3H CBL N9 SINGLE n 1.462 0.0102 1.462 0.0102 +K3H CBG CBK SINGLE n 1.527 0.0118 1.527 0.0118 +K3H N3 C2 SINGLE y 1.329 0.0100 1.329 0.0100 +K3H CBL OAX SINGLE n 1.423 0.0100 1.423 0.0100 +K3H CBK OAX SINGLE n 1.444 0.0100 1.444 0.0100 +K3H CAP CBK SINGLE n 1.513 0.0142 1.513 0.0142 +K3H CAP NBN SINGLE n 1.468 0.0148 1.468 0.0148 +K3H CAZ NAC SINGLE n 1.332 0.0107 1.332 0.0107 +K3H CAZ NAR SINGLE y 1.355 0.0106 1.355 0.0106 +K3H CAZ CBC DOUBLE y 1.408 0.0100 1.408 0.0100 +K3H CAA NBN SINGLE n 1.461 0.0166 1.461 0.0166 +K3H CAO NBN SINGLE n 1.469 0.0112 1.469 0.0112 +K3H CBC NAV SINGLE y 1.381 0.0200 1.381 0.0200 +K3H CBA NAV DOUBLE y 1.331 0.0146 1.331 0.0146 +K3H CAL NAR DOUBLE y 1.338 0.0100 1.338 0.0100 +K3H CBC CBE SINGLE y 1.383 0.0118 1.383 0.0118 +K3H "C5'" "O5'" SINGLE n 1.418 0.0110 1.418 0.0110 +K3H CAJ CBA SINGLE n 1.421 0.0100 1.421 0.0100 +K3H CBA NBP SINGLE y 1.371 0.0100 1.371 0.0100 +K3H CAI CAJ TRIPLE n 1.196 0.0100 1.196 0.0100 +K3H CAI CAO SINGLE n 1.467 0.0100 1.467 0.0100 +K3H CAL NAT SINGLE y 1.329 0.0100 1.329 0.0100 +K3H CBE NAT DOUBLE y 1.343 0.0114 1.343 0.0114 +K3H CBE NBP SINGLE y 1.373 0.0100 1.373 0.0100 +K3H "C4'" "O4'" SINGLE n 1.444 0.0100 1.444 0.0100 +K3H "C1'" "O4'" SINGLE n 1.423 0.0100 1.423 0.0100 +K3H "C1'" NBP SINGLE n 1.457 0.0116 1.457 0.0116 +K3H "C4'" "C5'" SINGLE n 1.511 0.0100 1.511 0.0100 +K3H "C3'" "C4'" SINGLE n 1.532 0.0100 1.532 0.0100 +K3H "C1'" "C2'" SINGLE n 1.530 0.0107 1.530 0.0107 +K3H "C2'" "C3'" SINGLE n 1.532 0.0103 1.532 0.0103 +K3H "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 +K3H "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 +K3H C8 H1 SINGLE n 1.085 0.0150 0.942 0.0168 +K3H "C1'" H2 SINGLE n 1.092 0.0100 1.016 0.0200 +K3H C2 H3 SINGLE n 1.085 0.0150 0.946 0.0200 +K3H "C2'" H4 SINGLE n 1.092 0.0100 0.991 0.0200 +K3H "C3'" H5 SINGLE n 1.092 0.0100 0.991 0.0200 +K3H "C4'" H6 SINGLE n 1.092 0.0100 0.990 0.0200 +K3H "C5'" H7 SINGLE n 1.092 0.0100 0.979 0.0200 +K3H "C5'" H8 SINGLE n 1.092 0.0100 0.979 0.0200 +K3H CAA H9 SINGLE n 1.092 0.0100 0.974 0.0200 +K3H CAA H10 SINGLE n 1.092 0.0100 0.974 0.0200 +K3H CAA H11 SINGLE n 1.092 0.0100 0.974 0.0200 +K3H CAL H12 SINGLE n 1.085 0.0150 0.946 0.0200 +K3H CAO H13 SINGLE n 1.092 0.0100 0.980 0.0127 +K3H CAO H14 SINGLE n 1.092 0.0100 0.980 0.0127 +K3H CAP H15 SINGLE n 1.092 0.0100 0.981 0.0171 +K3H CAP H16 SINGLE n 1.092 0.0100 0.981 0.0171 +K3H CBG H17 SINGLE n 1.092 0.0100 0.991 0.0200 +K3H CBH H18 SINGLE n 1.092 0.0100 0.991 0.0200 +K3H CBK H19 SINGLE n 1.092 0.0100 0.989 0.0200 +K3H CBL H20 SINGLE n 1.092 0.0100 1.016 0.0200 +K3H N6 H21 SINGLE n 1.013 0.0120 0.880 0.0200 +K3H N6 H22 SINGLE n 1.013 0.0120 0.880 0.0200 +K3H NAC H23 SINGLE n 1.013 0.0120 0.880 0.0200 +K3H NAC H24 SINGLE n 1.013 0.0120 0.880 0.0200 +K3H "O2'" H26 SINGLE n 0.972 0.0180 0.839 0.0200 +K3H "O3'" H27 SINGLE n 0.972 0.0180 0.839 0.0200 +K3H "O5'" H28 SINGLE n 0.972 0.0180 0.846 0.0200 +K3H OAF H29 SINGLE n 0.972 0.0180 0.839 0.0200 +K3H OAG H30 SINGLE n 0.972 0.0180 0.839 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -185,138 +262,139 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -K3H C5 C4 N9 107.666 1.69 -K3H C5 C4 N3 126.489 1.50 -K3H N9 C4 N3 125.845 1.50 -K3H N7 C5 C6 132.145 1.50 -K3H N7 C5 C4 110.588 1.50 -K3H C6 C5 C4 117.267 1.50 -K3H N6 C6 C5 123.792 1.50 -K3H N6 C6 N1 118.799 1.50 -K3H C5 C6 N1 117.409 1.50 -K3H N7 C8 N9 112.130 1.94 -K3H N7 C8 H1 123.170 1.50 -K3H N9 C8 H1 124.701 2.19 -K3H C6 N1 C2 118.521 1.50 -K3H C4 N3 C2 110.982 1.50 -K3H "O4'" "C1'" NBP 108.167 1.51 -K3H "O4'" "C1'" "C2'" 106.047 1.50 -K3H "O4'" "C1'" H2 109.807 1.50 -K3H NBP "C1'" "C2'" 113.752 2.20 -K3H NBP "C1'" H2 109.246 1.50 -K3H "C2'" "C1'" H2 109.015 1.50 -K3H N1 C2 N3 129.332 1.50 -K3H N1 C2 H3 115.313 1.50 -K3H N3 C2 H3 115.355 1.50 -K3H "C1'" "C2'" "C3'" 101.239 1.50 -K3H "C1'" "C2'" "O2'" 111.715 2.69 -K3H "C1'" "C2'" H4 110.636 1.70 -K3H "C3'" "C2'" "O2'" 112.782 2.45 -K3H "C3'" "C2'" H4 110.596 1.51 -K3H "O2'" "C2'" H4 110.448 1.97 -K3H "C4'" "C3'" "C2'" 102.602 1.50 -K3H "C4'" "C3'" "O3'" 111.281 2.46 -K3H "C4'" "C3'" H5 110.452 2.54 -K3H "C2'" "C3'" "O3'" 111.581 2.83 -K3H "C2'" "C3'" H5 110.504 1.75 -K3H "O3'" "C3'" H5 110.380 1.67 -K3H "O4'" "C4'" "C5'" 109.170 1.50 -K3H "O4'" "C4'" "C3'" 105.388 1.50 -K3H "O4'" "C4'" H6 108.947 1.50 -K3H "C5'" "C4'" "C3'" 114.598 1.97 -K3H "C5'" "C4'" H6 109.037 1.87 -K3H "C3'" "C4'" H6 109.363 1.86 -K3H "O5'" "C5'" "C4'" 111.279 1.98 -K3H "O5'" "C5'" H7 109.280 1.50 -K3H "O5'" "C5'" H8 109.280 1.50 -K3H "C4'" "C5'" H7 109.326 2.00 -K3H "C4'" "C5'" H8 109.326 2.00 -K3H H7 "C5'" H8 108.248 2.26 -K3H NBN CAA H9 109.519 1.50 -K3H NBN CAA H10 109.519 1.50 -K3H NBN CAA H11 109.519 1.50 -K3H H9 CAA H10 109.408 1.50 -K3H H9 CAA H11 109.408 1.50 -K3H H10 CAA H11 109.408 1.50 -K3H CAJ CAI CAO 180.000 3.00 -K3H CBA CAJ CAI 177.524 1.50 -K3H NAR CAL NAT 129.332 1.50 -K3H NAR CAL H12 115.313 1.50 -K3H NAT CAL H12 115.355 1.50 -K3H NBN CAO CAI 111.850 1.90 -K3H NBN CAO H13 108.777 1.50 -K3H NBN CAO H14 108.777 1.50 -K3H CAI CAO H13 109.370 1.50 -K3H CAI CAO H14 109.370 1.50 -K3H H13 CAO H14 107.969 1.50 -K3H CBK CAP NBN 113.090 1.50 -K3H CBK CAP H15 109.129 1.50 -K3H CBK CAP H16 109.129 1.50 -K3H NBN CAP H15 109.299 1.50 -K3H NBN CAP H16 109.299 1.50 -K3H H15 CAP H16 108.010 1.71 -K3H NAC CAZ NAR 118.799 1.50 -K3H NAC CAZ CBC 123.792 1.50 -K3H NAR CAZ CBC 117.409 1.50 -K3H NAV CBA CAJ 122.787 1.64 -K3H NAV CBA NBP 113.164 1.94 -K3H CAJ CBA NBP 124.049 1.50 -K3H CAZ CBC NAV 132.208 1.50 -K3H CAZ CBC CBE 117.267 1.50 -K3H NAV CBC CBE 110.525 1.50 -K3H CBC CBE NAT 126.489 1.50 -K3H CBC CBE NBP 107.666 1.69 -K3H NAT CBE NBP 125.845 1.50 -K3H CBH CBG OAF 111.581 2.83 -K3H CBH CBG CBK 102.352 1.50 -K3H CBH CBG H17 110.504 1.75 -K3H OAF CBG CBK 110.985 2.41 -K3H OAF CBG H17 110.380 1.67 -K3H CBK CBG H17 110.624 1.81 -K3H OAG CBH CBG 112.782 2.45 -K3H OAG CBH CBL 111.715 2.69 -K3H OAG CBH H18 110.448 1.97 -K3H CBG CBH CBL 101.239 1.50 -K3H CBG CBH H18 110.596 1.51 -K3H CBL CBH H18 110.636 1.70 -K3H CBG CBK OAX 105.508 1.50 -K3H CBG CBK CAP 115.298 1.50 -K3H CBG CBK H19 109.143 1.50 -K3H OAX CBK CAP 108.989 1.51 -K3H OAX CBK H19 109.115 1.50 -K3H CAP CBK H19 108.793 1.50 -K3H CBH CBL N9 113.752 2.20 -K3H CBH CBL OAX 106.047 1.50 -K3H CBH CBL H20 109.015 1.50 -K3H N9 CBL OAX 108.167 1.51 -K3H N9 CBL H20 109.246 1.50 -K3H OAX CBL H20 109.807 1.50 -K3H C6 N6 H21 119.723 1.50 -K3H C6 N6 H22 119.723 1.50 -K3H H21 N6 H22 120.554 1.88 -K3H C5 N7 C8 103.927 1.50 -K3H C8 N9 C4 107.594 1.50 -K3H C8 N9 CBL 126.078 2.46 -K3H C4 N9 CBL 125.158 1.54 -K3H CAZ NAC H23 119.723 1.50 -K3H CAZ NAC H24 119.723 1.50 -K3H H23 NAC H24 120.554 1.88 -K3H CAZ NAR CAL 118.521 1.50 -K3H CAL NAT CBE 110.982 1.50 -K3H CBC NAV CBA 104.291 1.50 -K3H CAP NBN CAA 110.944 1.50 -K3H CAP NBN CAO 112.615 2.70 -K3H CAA NBN CAO 112.615 2.70 -K3H CBA NBP CBE 107.594 1.50 -K3H CBA NBP "C1'" 126.078 2.46 -K3H CBE NBP "C1'" 125.158 1.54 -K3H "C2'" "O2'" H26 109.103 2.13 -K3H "C3'" "O3'" H27 108.744 3.00 -K3H "C4'" "O4'" "C1'" 109.903 1.50 -K3H "C5'" "O5'" H28 109.007 3.00 -K3H CBG OAF H29 108.744 3.00 -K3H CBH OAG H30 109.103 2.13 -K3H CBL OAX CBK 109.426 1.50 +K3H C5 C4 N9 105.797 1.50 +K3H C5 C4 N3 126.355 1.50 +K3H N9 C4 N3 127.848 1.50 +K3H N7 C5 C6 131.998 1.50 +K3H N7 C5 C4 110.646 1.50 +K3H C6 C5 C4 117.356 1.50 +K3H N6 C6 C5 123.773 1.50 +K3H N6 C6 N1 118.852 1.50 +K3H C5 C6 N1 117.375 1.50 +K3H N7 C8 N9 113.692 1.50 +K3H N7 C8 H1 123.359 1.50 +K3H N9 C8 H1 122.949 1.50 +K3H C6 N1 C2 118.603 1.50 +K3H C4 N3 C2 111.101 1.50 +K3H "O4'" "C1'" NBP 108.593 1.50 +K3H "O4'" "C1'" "C2'" 106.114 1.65 +K3H "O4'" "C1'" H2 109.833 2.53 +K3H NBP "C1'" "C2'" 113.836 2.21 +K3H NBP "C1'" H2 109.130 1.50 +K3H "C2'" "C1'" H2 109.222 1.50 +K3H N1 C2 N3 129.210 1.50 +K3H N1 C2 H3 115.363 1.50 +K3H N3 C2 H3 115.427 1.50 +K3H "C1'" "C2'" "C3'" 101.406 1.50 +K3H "C1'" "C2'" "O2'" 110.814 3.00 +K3H "C1'" "C2'" H4 110.342 1.91 +K3H "C3'" "C2'" "O2'" 112.677 3.00 +K3H "C3'" "C2'" H4 110.788 1.91 +K3H "O2'" "C2'" H4 110.904 1.50 +K3H "C4'" "C3'" "C2'" 102.593 1.50 +K3H "C4'" "C3'" "O3'" 110.713 3.00 +K3H "C4'" "C3'" H5 110.577 3.00 +K3H "C2'" "C3'" "O3'" 111.671 3.00 +K3H "C2'" "C3'" H5 110.454 1.85 +K3H "O3'" "C3'" H5 110.541 2.08 +K3H "O4'" "C4'" "C5'" 109.116 1.52 +K3H "O4'" "C4'" "C3'" 105.318 1.50 +K3H "O4'" "C4'" H6 109.120 1.50 +K3H "C5'" "C4'" "C3'" 114.808 2.08 +K3H "C5'" "C4'" H6 108.980 1.50 +K3H "C3'" "C4'" H6 109.322 2.54 +K3H "O5'" "C5'" "C4'" 111.425 3.00 +K3H "O5'" "C5'" H7 109.289 1.50 +K3H "O5'" "C5'" H8 109.289 1.50 +K3H "C4'" "C5'" H7 109.295 2.17 +K3H "C4'" "C5'" H8 109.295 2.17 +K3H H7 "C5'" H8 108.243 3.00 +K3H NBN CAA H9 109.517 1.50 +K3H NBN CAA H10 109.517 1.50 +K3H NBN CAA H11 109.517 1.50 +K3H H9 CAA H10 109.430 1.62 +K3H H9 CAA H11 109.430 1.62 +K3H H10 CAA H11 109.430 1.62 +K3H CAJ CAI CAO 180.000 3.00 +K3H CBA CAJ CAI 180.000 3.00 +K3H NAR CAL NAT 129.210 1.50 +K3H NAR CAL H12 115.363 1.50 +K3H NAT CAL H12 115.427 1.50 +K3H NBN CAO CAI 112.240 3.00 +K3H NBN CAO H13 108.367 1.50 +K3H NBN CAO H14 108.367 1.50 +K3H CAI CAO H13 109.212 1.50 +K3H CAI CAO H14 109.212 1.50 +K3H H13 CAO H14 107.645 1.50 +K3H CBK CAP NBN 113.545 1.50 +K3H CBK CAP H15 109.117 1.50 +K3H CBK CAP H16 109.117 1.50 +K3H NBN CAP H15 109.070 1.50 +K3H NBN CAP H16 109.070 1.50 +K3H H15 CAP H16 107.704 1.50 +K3H NAC CAZ NAR 118.852 1.50 +K3H NAC CAZ CBC 123.773 1.50 +K3H NAR CAZ CBC 117.375 1.50 +K3H NAV CBA CAJ 126.375 3.00 +K3H NAV CBA NBP 108.871 3.00 +K3H CAJ CBA NBP 124.754 3.00 +K3H CAZ CBC NAV 132.763 1.50 +K3H CAZ CBC CBE 117.356 1.50 +K3H NAV CBC CBE 109.881 1.50 +K3H CBC CBE NAT 126.355 1.50 +K3H CBC CBE NBP 106.299 1.50 +K3H NAT CBE NBP 127.346 2.27 +K3H CBH CBG OAF 111.671 3.00 +K3H CBH CBG CBK 102.511 1.50 +K3H CBH CBG H17 110.454 1.85 +K3H OAF CBG CBK 110.821 3.00 +K3H OAF CBG H17 110.541 2.08 +K3H CBK CBG H17 110.726 2.46 +K3H OAG CBH CBG 112.677 3.00 +K3H OAG CBH CBL 110.814 3.00 +K3H OAG CBH H18 110.904 1.50 +K3H CBG CBH CBL 101.406 1.50 +K3H CBG CBH H18 110.788 1.91 +K3H CBL CBH H18 110.342 1.91 +K3H CBG CBK OAX 105.543 1.50 +K3H CBG CBK CAP 115.315 1.50 +K3H CBG CBK H19 109.150 1.50 +K3H OAX CBK CAP 108.990 2.06 +K3H OAX CBK H19 109.056 2.47 +K3H CAP CBK H19 109.032 1.50 +K3H CBH CBL N9 113.380 2.77 +K3H CBH CBL OAX 106.114 1.65 +K3H CBH CBL H20 109.222 1.50 +K3H N9 CBL OAX 108.577 1.50 +K3H N9 CBL H20 109.411 1.50 +K3H OAX CBL H20 109.833 2.53 +K3H C6 N6 H21 119.818 3.00 +K3H C6 N6 H22 119.818 3.00 +K3H H21 N6 H22 120.363 3.00 +K3H C5 N7 C8 103.906 1.50 +K3H C8 N9 C4 105.958 1.50 +K3H C8 N9 CBL 127.072 3.00 +K3H C4 N9 CBL 126.969 2.94 +K3H CAZ NAC H23 119.818 3.00 +K3H CAZ NAC H24 119.818 3.00 +K3H H23 NAC H24 120.363 3.00 +K3H CAZ NAR CAL 118.603 1.50 +K3H CAL NAT CBE 111.101 1.50 +K3H CBC NAV CBA 106.990 3.00 +K3H CAP NBN CAA 110.735 1.79 +K3H CAP NBN CAO 114.399 3.00 +K3H CAA NBN CAO 112.451 3.00 +K3H CBA NBP CBE 107.959 2.57 +K3H CBA NBP "C1'" 126.303 3.00 +K3H CBE NBP "C1'" 125.738 3.00 +K3H "C2'" "O2'" H26 109.217 3.00 +K3H "C3'" "O3'" H27 109.389 3.00 +K3H "C4'" "O4'" "C1'" 109.502 2.85 +K3H "C5'" "O5'" H28 109.004 3.00 +K3H CBG OAF H29 109.389 3.00 +K3H CBH OAG H30 109.217 3.00 +K3H CBL OAX CBK 109.526 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -327,53 +405,51 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -K3H const_sp2_sp2_1 N9 C4 C5 N7 0.000 5.0 2 -K3H const_45 C5 C4 N9 C8 0.000 10.0 2 -K3H const_49 C5 C4 N3 C2 0.000 10.0 2 -K3H sp3_sp3_97 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 -K3H sp3_sp3_5 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 -K3H sp3_sp3_91 "C4'" "C5'" "O5'" H28 180.000 10.0 3 -K3H sp3_sp3_79 H9 CAA NBN CAP 180.000 10.0 3 -K3H other_tor_3 CAO CAI CAJ CBA 180.000 10.0 1 -K3H sp3_sp3_94 CAJ CAI CAO NBN 180.000 10.0 3 -K3H other_tor_1 CAI CAJ CBA NAV 90.000 10.0 1 -K3H const_23 NAT CAL NAR CAZ 0.000 10.0 2 -K3H const_55 NAR CAL NAT CBE 0.000 10.0 2 -K3H sp3_sp3_85 CAI CAO NBN CAP 180.000 10.0 3 -K3H sp3_sp3_64 NBN CAP CBK CBG 180.000 10.0 3 -K3H sp3_sp3_73 CBK CAP NBN CAA 180.000 10.0 3 -K3H const_30 NAC CAZ CBC NAV 0.000 10.0 2 -K3H sp2_sp2_7 NAR CAZ NAC H23 0.000 5.0 2 -K3H const_26 NAC CAZ NAR CAL 180.000 10.0 2 -K3H const_38 CAJ CBA NAV CBC 180.000 10.0 2 -K3H const_53 CAJ CBA NBP CBE 180.000 10.0 2 -K3H const_sp2_sp2_8 N7 C5 C6 N6 0.000 5.0 2 -K3H const_16 C6 C5 N7 C8 180.000 10.0 2 -K3H const_31 CAZ CBC CBE NAT 0.000 10.0 2 -K3H const_40 CAZ CBC NAV CBA 180.000 10.0 2 -K3H const_35 CBC CBE NAT CAL 0.000 10.0 2 -K3H const_41 CBC CBE NBP CBA 0.000 10.0 2 -K3H sp3_sp3_29 OAF CBG CBH OAG 60.000 10.0 3 -K3H sp3_sp3_59 OAF CBG CBK CAP 180.000 10.0 3 -K3H sp3_sp3_52 CBH CBG OAF H29 180.000 10.0 3 -K3H sp3_sp3_38 OAG CBH CBL N9 -60.000 10.0 3 -K3H sp3_sp3_49 CBG CBH OAG H30 180.000 10.0 3 -K3H sp3_sp3_47 CAP CBK OAX CBL 180.000 10.0 3 -K3H sp2_sp3_1 C8 N9 CBL CBH 150.000 10.0 6 -K3H sp3_sp3_43 CBH CBL OAX CBK 60.000 10.0 3 -K3H sp2_sp2_1 C5 C6 N6 H21 180.000 5.0 2 -K3H const_10 N6 C6 N1 C2 180.000 10.0 2 -K3H const_17 N9 C8 N7 C5 0.000 10.0 2 -K3H const_19 N7 C8 N9 C4 0.000 10.0 2 -K3H const_11 N3 C2 N1 C6 0.000 10.0 2 -K3H const_13 N1 C2 N3 C4 0.000 10.0 2 -K3H sp2_sp3_7 CBA NBP "C1'" "O4'" 150.000 10.0 6 -K3H sp3_sp3_2 NBP "C1'" "O4'" "C4'" -60.000 10.0 3 -K3H sp3_sp3_107 "O4'" "C1'" "C2'" "O2'" -60.000 10.0 3 -K3H sp3_sp3_115 "C1'" "C2'" "O2'" H26 180.000 10.0 3 -K3H sp3_sp3_20 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 -K3H sp3_sp3_11 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 -K3H sp3_sp3_118 "C4'" "C3'" "O3'" H27 180.000 10.0 3 +K3H const_0 N9 C4 C5 N7 0.000 0.0 1 +K3H const_1 C5 C4 N9 C8 0.000 0.0 1 +K3H const_2 C5 C4 N3 C2 0.000 0.0 1 +K3H sp3_sp3_1 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 +K3H sp3_sp3_2 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 +K3H sp3_sp3_3 "C4'" "C5'" "O5'" H28 180.000 10.0 3 +K3H sp3_sp3_4 H9 CAA NBN CAP -60.000 10.0 3 +K3H const_3 NAT CAL NAR CAZ 0.000 0.0 1 +K3H const_4 NAR CAL NAT CBE 0.000 0.0 1 +K3H sp3_sp3_5 CAI CAO NBN CAP 180.000 10.0 3 +K3H sp3_sp3_6 NBN CAP CBK CBG 180.000 10.0 3 +K3H sp3_sp3_7 CBK CAP NBN CAA 180.000 10.0 3 +K3H const_5 NAC CAZ CBC NAV 0.000 0.0 1 +K3H sp2_sp2_1 NAR CAZ NAC H23 0.000 5.0 2 +K3H const_6 NAC CAZ NAR CAL 180.000 0.0 1 +K3H const_7 CAJ CBA NAV CBC 180.000 0.0 1 +K3H const_8 CAJ CBA NBP CBE 180.000 0.0 1 +K3H const_9 N7 C5 C6 N6 0.000 0.0 1 +K3H const_10 C6 C5 N7 C8 180.000 0.0 1 +K3H const_11 CAZ CBC CBE NAT 0.000 0.0 1 +K3H const_12 CAZ CBC NAV CBA 180.000 0.0 1 +K3H const_13 CBC CBE NAT CAL 0.000 0.0 1 +K3H const_14 CBC CBE NBP CBA 0.000 0.0 1 +K3H sp3_sp3_8 OAF CBG CBH OAG 60.000 10.0 3 +K3H sp3_sp3_9 OAF CBG CBK CAP 180.000 10.0 3 +K3H sp3_sp3_10 CBH CBG OAF H29 180.000 10.0 3 +K3H sp3_sp3_11 OAG CBH CBL N9 -60.000 10.0 3 +K3H sp3_sp3_12 CBG CBH OAG H30 180.000 10.0 3 +K3H sp3_sp3_13 CAP CBK OAX CBL 180.000 10.0 3 +K3H sp2_sp3_1 C8 N9 CBL CBH 150.000 20.0 6 +K3H sp3_sp3_14 CBH CBL OAX CBK 60.000 10.0 3 +K3H sp2_sp2_2 C5 C6 N6 H21 180.000 5.0 2 +K3H const_15 N6 C6 N1 C2 180.000 0.0 1 +K3H const_16 N9 C8 N7 C5 0.000 0.0 1 +K3H const_17 N7 C8 N9 C4 0.000 0.0 1 +K3H const_18 N3 C2 N1 C6 0.000 0.0 1 +K3H const_19 N1 C2 N3 C4 0.000 0.0 1 +K3H sp2_sp3_2 CBA NBP "C1'" "O4'" 150.000 20.0 6 +K3H sp3_sp3_15 NBP "C1'" "O4'" "C4'" -60.000 10.0 3 +K3H sp3_sp3_16 "O4'" "C1'" "C2'" "O2'" -60.000 10.0 3 +K3H sp3_sp3_17 "C1'" "C2'" "O2'" H26 180.000 10.0 3 +K3H sp3_sp3_18 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +K3H sp3_sp3_19 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +K3H sp3_sp3_20 "C4'" "C3'" "O3'" H27 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -382,72 +458,125 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -K3H chir_1 "C1'" "O4'" NBP "C2'" negative -K3H chir_2 "C2'" "O2'" "C1'" "C3'" negative -K3H chir_3 "C3'" "O3'" "C4'" "C2'" positive -K3H chir_4 "C4'" "O4'" "C3'" "C5'" negative -K3H chir_5 CBG OAF CBK CBH positive -K3H chir_6 CBH OAG CBL CBG negative -K3H chir_7 CBK OAX CBG CAP negative -K3H chir_8 CBL OAX N9 CBH negative -K3H chir_9 NBN CAP CAO CAA negative +K3H chir_1 "C1'" "O4'" NBP "C2'" negative +K3H chir_2 "C2'" "O2'" "C1'" "C3'" negative +K3H chir_3 "C3'" "O3'" "C4'" "C2'" positive +K3H chir_4 "C4'" "O4'" "C3'" "C5'" negative +K3H chir_5 CBG OAF CBK CBH positive +K3H chir_6 CBH OAG CBL CBG negative +K3H chir_7 CBK OAX CBG CAP negative +K3H chir_8 CBL OAX N9 CBH negative +K3H chir_9 NBN CAP CAO CAA both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -K3H plan-1 C2 0.020 -K3H plan-1 C4 0.020 -K3H plan-1 C5 0.020 -K3H plan-1 C6 0.020 -K3H plan-1 C8 0.020 -K3H plan-1 CBL 0.020 -K3H plan-1 H1 0.020 -K3H plan-1 H3 0.020 -K3H plan-1 N1 0.020 -K3H plan-1 N3 0.020 -K3H plan-1 N6 0.020 -K3H plan-1 N7 0.020 -K3H plan-1 N9 0.020 -K3H plan-2 "C1'" 0.020 -K3H plan-2 CAJ 0.020 -K3H plan-2 CAL 0.020 -K3H plan-2 CAZ 0.020 -K3H plan-2 CBA 0.020 -K3H plan-2 CBC 0.020 -K3H plan-2 CBE 0.020 -K3H plan-2 H12 0.020 -K3H plan-2 NAC 0.020 -K3H plan-2 NAR 0.020 -K3H plan-2 NAT 0.020 -K3H plan-2 NAV 0.020 -K3H plan-2 NBP 0.020 -K3H plan-3 C6 0.020 -K3H plan-3 H21 0.020 -K3H plan-3 H22 0.020 -K3H plan-3 N6 0.020 -K3H plan-4 CAZ 0.020 -K3H plan-4 H23 0.020 -K3H plan-4 H24 0.020 -K3H plan-4 NAC 0.020 +K3H plan-1 C4 0.020 +K3H plan-1 C5 0.020 +K3H plan-1 C6 0.020 +K3H plan-1 C8 0.020 +K3H plan-1 CBL 0.020 +K3H plan-1 H1 0.020 +K3H plan-1 N3 0.020 +K3H plan-1 N7 0.020 +K3H plan-1 N9 0.020 +K3H plan-2 C2 0.020 +K3H plan-2 C4 0.020 +K3H plan-2 C5 0.020 +K3H plan-2 C6 0.020 +K3H plan-2 H3 0.020 +K3H plan-2 N1 0.020 +K3H plan-2 N3 0.020 +K3H plan-2 N6 0.020 +K3H plan-2 N7 0.020 +K3H plan-2 N9 0.020 +K3H plan-3 CAL 0.020 +K3H plan-3 CAZ 0.020 +K3H plan-3 CBC 0.020 +K3H plan-3 CBE 0.020 +K3H plan-3 H12 0.020 +K3H plan-3 NAC 0.020 +K3H plan-3 NAR 0.020 +K3H plan-3 NAT 0.020 +K3H plan-3 NAV 0.020 +K3H plan-3 NBP 0.020 +K3H plan-4 "C1'" 0.020 +K3H plan-4 CAJ 0.020 +K3H plan-4 CAZ 0.020 +K3H plan-4 CBA 0.020 +K3H plan-4 CBC 0.020 +K3H plan-4 CBE 0.020 +K3H plan-4 NAT 0.020 +K3H plan-4 NAV 0.020 +K3H plan-4 NBP 0.020 +K3H plan-5 C6 0.020 +K3H plan-5 H21 0.020 +K3H plan-5 H22 0.020 +K3H plan-5 N6 0.020 +K3H plan-6 CAZ 0.020 +K3H plan-6 H23 0.020 +K3H plan-6 H24 0.020 +K3H plan-6 NAC 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +K3H ring-1 C4 YES +K3H ring-1 C5 YES +K3H ring-1 C8 YES +K3H ring-1 N7 YES +K3H ring-1 N9 YES +K3H ring-2 C4 YES +K3H ring-2 C5 YES +K3H ring-2 C6 YES +K3H ring-2 N1 YES +K3H ring-2 N3 YES +K3H ring-2 C2 YES +K3H ring-3 C1' NO +K3H ring-3 C2' NO +K3H ring-3 C3' NO +K3H ring-3 C4' NO +K3H ring-3 O4' NO +K3H ring-4 CAL YES +K3H ring-4 CAZ YES +K3H ring-4 CBC YES +K3H ring-4 CBE YES +K3H ring-4 NAR YES +K3H ring-4 NAT YES +K3H ring-5 CBA YES +K3H ring-5 CBC YES +K3H ring-5 CBE YES +K3H ring-5 NAV YES +K3H ring-5 NBP YES +K3H ring-6 CBG NO +K3H ring-6 CBH NO +K3H ring-6 CBK NO +K3H ring-6 CBL NO +K3H ring-6 OAX NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -K3H InChI InChI 1.03 InChI=1S/C24H29N11O7/c1-33(5-10-15(37)17(39)23(41-10)34-9-31-13-19(25)27-7-29-21(13)34)4-2-3-12-32-14-20(26)28-8-30-22(14)35(12)24-18(40)16(38)11(6-36)42-24/h7-11,15-18,23-24,36-40H,4-6H2,1H3,(H2,25,27,29)(H2,26,28,30)/t10-,11-,15-,16-,17-,18-,23-,24-/m1/s1 -K3H InChIKey InChI 1.03 OPWBYPZWGGCZGG-KRSQEUQLSA-N -K3H SMILES_CANONICAL CACTVS 3.385 CN(CC#Cc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56 -K3H SMILES CACTVS 3.385 CN(CC#Cc1nc2c(N)ncnc2n1[CH]3O[CH](CO)[CH](O)[CH]3O)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56 -K3H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CN(CC#Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O -K3H SMILES "OpenEye OEToolkits" 2.0.7 CN(CC#Cc1nc2c(ncnc2n1C3C(C(C(O3)CO)O)O)N)CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O +K3H InChI InChI 1.03 "InChI=1S/C24H29N11O7/c1-33(5-10-15(37)17(39)23(41-10)34-9-31-13-19(25)27-7-29-21(13)34)4-2-3-12-32-14-20(26)28-8-30-22(14)35(12)24-18(40)16(38)11(6-36)42-24/h7-11,15-18,23-24,36-40H,4-6H2,1H3,(H2,25,27,29)(H2,26,28,30)/t10-,11-,15-,16-,17-,18-,23-,24-/m1/s1" +K3H InChIKey InChI 1.03 OPWBYPZWGGCZGG-KRSQEUQLSA-N +K3H SMILES_CANONICAL CACTVS 3.385 "CN(CC#Cc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56" +K3H SMILES CACTVS 3.385 "CN(CC#Cc1nc2c(N)ncnc2n1[CH]3O[CH](CO)[CH](O)[CH]3O)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56" +K3H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(CC#Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O" +K3H SMILES "OpenEye OEToolkits" 2.0.7 "CN(CC#Cc1nc2c(ncnc2n1C3C(C(C(O3)CO)O)O)N)CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -K3H acedrg 243 "dictionary generator" -K3H acedrg_database 11 "data source" -K3H rdkit 2017.03.2 "Chemoinformatics tool" -K3H refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +K3H acedrg 326 "dictionary generator" +K3H acedrg_database 12 "data source" +K3H rdkit 2023.03.3 "Chemoinformatics tool" +K3H servalcat 0.4.120 'optimization tool' diff --git a/k/K3K.cif b/k/K3K.cif index 30c1d12be..25d0ddd6d 100644 --- a/k/K3K.cif +++ b/k/K3K.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,168 +7,242 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -K3K K3K (2~{R},3~{R},4~{S},5~{R})-2-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol NON-POLYMER 67 41 . -# +K3K K3K "(2~{R},3~{R},4~{S},5~{R})-2-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol" NON-POLYMER 67 41 . + data_comp_K3K -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -K3K C2 C CR16 0 23.347 9.948 12.236 -K3K C4 C CR56 0 21.168 9.892 12.610 -K3K N1 N NRD6 0 23.347 11.216 11.795 -K3K C8 C CR5 0 19.051 10.492 12.745 -K3K C6 C CR6 0 22.166 11.887 11.755 -K3K N3 N NRD6 0 22.324 9.205 12.661 -K3K C5 C CR56 0 21.008 11.200 12.182 -K3K N6 N NH2 0 22.160 13.143 11.319 -K3K N7 N NRD5 0 19.671 11.577 12.269 -K3K "C1'" C CH1 0 19.620 8.098 13.484 -K3K C1B C CR6 0 19.518 5.690 8.344 -K3K C1P C CH1 0 16.758 9.676 8.836 -K3K "C2'" C CH1 0 18.940 8.066 14.860 -K3K C2P C CH1 0 15.825 10.310 7.801 -K3K "C3'" C CH1 0 17.592 7.380 14.587 -K3K C3B C CR16 0 20.583 7.610 9.099 -K3K C3P C CH1 0 14.456 10.222 8.487 -K3K "C4'" C CH1 0 17.868 6.593 13.303 -K3K C4P C CH1 0 14.842 10.409 9.957 -K3K "C5'" C CH2 0 16.653 6.262 12.463 -K3K C5B C CR56 0 18.421 7.780 8.676 -K3K C5P C CH2 0 13.832 9.903 10.968 -K3K C6B C CR56 0 18.332 6.455 8.296 -K3K C81 C CSP 0 17.646 10.462 12.988 -K3K C82 C CSP 0 16.442 10.502 13.052 -K3K C83 C CH2 0 14.982 10.620 12.975 -K3K C8B C CR15 0 16.362 7.268 8.093 -K3K N1B N NH2 0 19.583 4.405 8.007 -K3K N2B N NRD6 0 20.652 6.313 8.760 -K3K N4B N NRD6 0 19.527 8.425 9.093 -K3K N7B N NRD5 0 17.028 6.148 7.929 -K3K N9 N NT 0 19.923 9.440 12.975 -K3K N9B N NT 0 17.160 8.298 8.539 -K3K "O2'" O OH1 0 19.737 7.366 15.794 -K3K O2P O OH1 0 16.208 11.640 7.524 -K3K "O3'" O OH1 0 17.187 6.509 15.637 -K3K O3P O OH1 0 13.553 11.233 8.056 -K3K "O4'" O O2 0 18.751 7.469 12.566 -K3K O4P O O2 0 16.080 9.666 10.073 -K3K "O5'" O OH1 0 16.083 7.424 11.877 -K3K O5P O O2 0 14.454 9.535 12.219 -K3K H1 H H 0 24.191 9.522 12.246 -K3K H2 H H 0 21.526 13.412 10.776 -K3K H3 H H 0 22.790 13.696 11.576 -K3K H4 H H 0 20.461 7.576 13.538 -K3K H5 H H 0 17.564 10.236 8.913 -K3K H6 H H 0 18.790 8.991 15.191 -K3K H7 H H 0 15.824 9.781 6.960 -K3K H8 H H 0 16.890 8.059 14.422 -K3K H9 H H 0 21.396 8.000 9.381 -K3K H10 H H 0 14.059 9.324 8.345 -K3K H11 H H 0 18.346 5.765 13.521 -K3K H12 H H 0 15.018 11.358 10.134 -K3K H13 H H 0 15.982 5.821 13.026 -K3K H14 H H 0 16.913 5.637 11.753 -K3K H15 H H 0 13.371 9.120 10.597 -K3K H16 H H 0 13.157 10.597 11.128 -K3K H17 H H 0 14.743 11.483 12.562 -K3K H18 H H 0 14.604 10.598 13.884 -K3K H19 H H 0 15.441 7.349 7.913 -K3K H20 H H 0 19.999 3.838 8.532 -K3K H21 H H 0 19.208 4.131 7.263 -K3K H22 H H 0 19.790 6.549 15.566 -K3K H23 H H 0 16.801 11.637 6.915 -K3K H24 H H 0 16.708 6.946 16.185 -K3K H25 H H 0 12.828 11.154 8.491 -K3K H26 H H 0 16.616 7.729 11.293 +K3K C2 C1 C CR16 0 -7.083 -3.726 1.208 +K3K C4 C2 C CR56 0 -5.527 -2.222 0.782 +K3K N1 N1 N N20 0 -6.299 -4.470 1.997 +K3K C8 C3 C CR5 0 -3.595 -1.130 0.776 +K3K C6 C4 C CR6 0 -5.020 -4.071 2.202 +K3K N3 N2 N N20 0 -6.797 -2.600 0.562 +K3K C5 C5 C CR56 0 -4.605 -2.885 1.566 +K3K N6 N3 N NH2 0 -4.233 -4.806 2.988 +K3K N7 N4 N N20 0 -3.416 -2.199 1.550 +K3K "C1'" C6 C CH1 0 -5.534 -0.142 -0.597 +K3K C1B C7 C CR6 0 8.735 0.094 -2.047 +K3K C1P C8 C CH1 0 4.824 -0.815 0.704 +K3K "C2'" C9 C CH1 0 -6.085 1.080 0.156 +K3K C2P C10 C CH1 0 4.807 0.135 1.907 +K3K "C3'" C11 C CH1 0 -5.261 2.247 -0.415 +K3K C3B C12 C CR16 0 9.090 -1.061 -0.070 +K3K C3P C13 C CH1 0 3.527 0.946 1.659 +K3K "C4'" C14 C CH1 0 -4.847 1.731 -1.797 +K3K C4P C15 C CH1 0 2.597 -0.084 1.001 +K3K "C5'" C16 C CH2 0 -3.609 2.357 -2.401 +K3K C5B C17 C CR56 0 7.008 -0.489 -0.511 +K3K C5P C18 C CH2 0 1.546 0.448 0.063 +K3K C6B C19 C CR56 0 7.371 0.116 -1.699 +K3K C81 C20 C CSP 0 -2.564 -0.182 0.531 +K3K C82 C21 C CSP 0 -1.685 0.606 0.339 +K3K C83 C22 C CH2 0 -0.601 1.566 0.121 +K3K C8B C23 C CR15 0 5.266 0.358 -1.533 +K3K N1B N5 N NH2 0 9.224 0.638 -3.162 +K3K N2B N6 N N20 0 9.586 -0.518 -1.187 +K3K N4B N7 N N20 0 7.832 -1.101 0.357 +K3K N7B N8 N N20 0 6.260 0.647 -2.337 +K3K N9 N9 N NH0 0 -4.879 -1.116 0.280 +K3K N9B N10 N NH0 0 5.646 -0.331 -0.408 +K3K "O2'" O1 O OH1 0 -7.475 1.192 -0.081 +K3K O2P O2 O OH1 0 4.786 -0.584 3.126 +K3K "O3'" O3 O OH1 0 -6.004 3.452 -0.564 +K3K O3P O4 O OH1 0 2.971 1.443 2.872 +K3K "O4'" O5 O O2 0 -4.612 0.325 -1.579 +K3K O4P O6 O O2 0 3.476 -0.960 0.264 +K3K "O5'" O7 O OH1 0 -3.278 1.748 -3.638 +K3K O5P O8 O O2 0 0.574 1.179 0.832 +K3K H1 H1 H H 0 -7.966 -4.046 1.095 +K3K H2 H2 H H 0 -4.543 -5.539 3.367 +K3K H3 H3 H H 0 -3.400 -4.559 3.131 +K3K H4 H4 H H 0 -6.296 -0.600 -1.090 +K3K H5 H5 H H 0 5.172 -1.722 1.003 +K3K H6 H6 H H 0 -5.908 0.985 1.127 +K3K H7 H7 H H 0 5.598 0.732 1.873 +K3K H8 H8 H H 0 -4.466 2.408 0.157 +K3K H9 H9 H H 0 9.724 -1.476 0.496 +K3K H10 H10 H H 0 3.718 1.703 1.043 +K3K H11 H11 H H 0 -5.601 1.844 -2.437 +K3K H12 H12 H H 0 2.136 -0.607 1.707 +K3K H13 H13 H H 0 -3.765 3.314 -2.544 +K3K H14 H14 H H 0 -2.858 2.261 -1.784 +K3K H15 H15 H H 0 1.116 -0.303 -0.406 +K3K H16 H16 H H 0 1.961 1.038 -0.607 +K3K H17 H17 H H 0 -0.411 1.637 -0.841 +K3K H18 H18 H H 0 -0.884 2.450 0.434 +K3K H19 H19 H H 0 4.372 0.598 -1.710 +K3K H20 H20 H H 0 10.087 0.597 -3.334 +K3K H21 H21 H H 0 8.683 1.040 -3.729 +K3K H22 H22 H H 0 -7.812 1.781 0.416 +K3K H23 H23 H H 0 5.548 -0.896 3.301 +K3K H24 H24 H H 0 -6.144 3.808 0.186 +K3K H25 H25 H H 0 2.357 1.996 2.715 +K3K H26 H26 H H 0 -2.582 2.117 -3.948 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +K3K C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +K3K C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<2>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,2|H<1>} +K3K N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +K3K C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(CC){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +K3K C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +K3K N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +K3K C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>} +K3K N6 N(C[6a]C[5a,6a]N[6a])(H)2 +K3K N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<4>,1|N<3>,2|N<2>} +K3K "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<2>,1|C<3>,1|C<4>,1|O<2>,2|H<1>,2|N<2>} +K3K C1B C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +K3K C1P C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +K3K "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +K3K C2P C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +K3K "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +K3K C3B C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +K3K C3P C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +K3K "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +K3K C4P C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +K3K "C5'" C(C[5]C[5]O[5]H)(OH)(H)2 +K3K C5B C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +K3K C5P C(C[5]C[5]O[5]H)(OC)(H)2 +K3K C6B C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +K3K C81 C(C[5a]N[5a]2)(CC) +K3K C82 C(CC[5a])(CHHO) +K3K C83 C(CC)(OC)(H)2 +K3K C8B C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +K3K N1B N(C[6a]C[5a,6a]N[6a])(H)2 +K3K N2B N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +K3K N4B N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +K3K N7B N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +K3K N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]C){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +K3K N9B N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +K3K "O2'" O(C[5]C[5]2H)(H) +K3K O2P O(C[5]C[5]2H)(H) +K3K "O3'" O(C[5]C[5]2H)(H) +K3K O3P O(C[5]C[5]2H)(H) +K3K "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +K3K O4P O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +K3K "O5'" O(CC[5]HH)(H) +K3K O5P O(CC[5]HH)(CCHH) +K3K H1 H(C[6a]N[6a]2) +K3K H2 H(NC[6a]H) +K3K H3 H(NC[6a]H) +K3K H4 H(C[5]N[5a]C[5]O[5]) +K3K H5 H(C[5]N[5a]C[5]O[5]) +K3K H6 H(C[5]C[5]2O) +K3K H7 H(C[5]C[5]2O) +K3K H8 H(C[5]C[5]2O) +K3K H9 H(C[6a]N[6a]2) +K3K H10 H(C[5]C[5]2O) +K3K H11 H(C[5]C[5]O[5]C) +K3K H12 H(C[5]C[5]O[5]C) +K3K H13 H(CC[5]HO) +K3K H14 H(CC[5]HO) +K3K H15 H(CC[5]HO) +K3K H16 H(CC[5]HO) +K3K H17 H(CCHO) +K3K H18 H(CCHO) +K3K H19 H(C[5a]N[5a]2) +K3K H20 H(NC[6a]H) +K3K H21 H(NC[6a]H) +K3K H22 H(OC[5]) +K3K H23 H(OC[5]) +K3K H24 H(OC[5]) +K3K H25 H(OC[5]) +K3K H26 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -K3K C1B N1B SINGLE n 1.330 0.0100 1.330 0.0100 -K3K C6B N7B SINGLE y 1.388 0.0100 1.388 0.0100 -K3K C8B N7B DOUBLE y 1.310 0.0100 1.310 0.0100 -K3K C1B C6B DOUBLE y 1.408 0.0100 1.408 0.0100 -K3K C1B N2B SINGLE y 1.354 0.0100 1.354 0.0100 -K3K C5B C6B SINGLE y 1.381 0.0100 1.381 0.0100 -K3K C8B N9B SINGLE y 1.372 0.0200 1.372 0.0200 -K3K C3B N2B DOUBLE y 1.339 0.0100 1.339 0.0100 -K3K C2P O2P SINGLE n 1.411 0.0100 1.411 0.0100 -K3K C2P C3P SINGLE n 1.531 0.0100 1.531 0.0100 -K3K C1P C2P SINGLE n 1.525 0.0100 1.525 0.0100 -K3K C3P O3P SINGLE n 1.422 0.0100 1.422 0.0100 -K3K C5B N9B SINGLE y 1.372 0.0100 1.372 0.0100 -K3K C5B N4B DOUBLE y 1.343 0.0100 1.343 0.0100 -K3K C3P C4P SINGLE n 1.535 0.0100 1.535 0.0100 -K3K C1P N9B SINGLE n 1.458 0.0200 1.458 0.0200 -K3K C3B N4B SINGLE y 1.330 0.0100 1.330 0.0100 -K3K C1P O4P SINGLE n 1.409 0.0100 1.409 0.0100 -K3K C4P O4P SINGLE n 1.451 0.0100 1.451 0.0100 -K3K C4P C5P SINGLE n 1.511 0.0128 1.511 0.0128 -K3K C5P O5P SINGLE n 1.430 0.0192 1.430 0.0192 -K3K C6 N6 SINGLE n 1.330 0.0100 1.330 0.0100 -K3K N1 C6 SINGLE y 1.354 0.0100 1.354 0.0100 -K3K C6 C5 DOUBLE y 1.409 0.0100 1.409 0.0100 -K3K C83 O5P SINGLE n 1.418 0.0110 1.418 0.0110 -K3K C2 N1 DOUBLE y 1.339 0.0100 1.339 0.0100 -K3K C5 N7 SINGLE y 1.391 0.0100 1.391 0.0100 -K3K C8 N7 DOUBLE y 1.333 0.0200 1.333 0.0200 -K3K C4 C5 SINGLE y 1.383 0.0100 1.383 0.0100 -K3K "C5'" "O5'" SINGLE n 1.421 0.0131 1.421 0.0131 -K3K C8 C81 SINGLE n 1.425 0.0114 1.425 0.0114 -K3K C8 N9 SINGLE y 1.376 0.0200 1.376 0.0200 -K3K C81 C82 TRIPLE n 1.192 0.0100 1.192 0.0100 -K3K C82 C83 SINGLE n 1.464 0.0100 1.464 0.0100 -K3K C2 N3 SINGLE y 1.330 0.0100 1.330 0.0100 -K3K C4 N9 SINGLE y 1.372 0.0100 1.372 0.0100 -K3K C4 N3 DOUBLE y 1.341 0.0100 1.341 0.0100 -K3K "C4'" "O4'" SINGLE n 1.451 0.0100 1.451 0.0100 -K3K "C1'" "O4'" SINGLE n 1.412 0.0100 1.412 0.0100 -K3K "C4'" "C5'" SINGLE n 1.511 0.0177 1.511 0.0177 -K3K "C1'" N9 SINGLE n 1.451 0.0191 1.451 0.0191 -K3K "C3'" "C4'" SINGLE n 1.535 0.0100 1.535 0.0100 -K3K "C1'" "C2'" SINGLE n 1.527 0.0100 1.527 0.0100 -K3K "C2'" "C3'" SINGLE n 1.531 0.0100 1.531 0.0100 -K3K "C2'" "O2'" SINGLE n 1.411 0.0100 1.411 0.0100 -K3K "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 -K3K C2 H1 SINGLE n 1.082 0.0130 0.945 0.0200 -K3K N6 H2 SINGLE n 1.016 0.0100 0.877 0.0200 -K3K N6 H3 SINGLE n 1.016 0.0100 0.877 0.0200 -K3K "C1'" H4 SINGLE n 1.089 0.0100 0.993 0.0200 -K3K C1P H5 SINGLE n 1.089 0.0100 0.984 0.0200 -K3K "C2'" H6 SINGLE n 1.089 0.0100 0.994 0.0200 -K3K C2P H7 SINGLE n 1.089 0.0100 0.994 0.0200 -K3K "C3'" H8 SINGLE n 1.089 0.0100 0.992 0.0200 -K3K C3B H9 SINGLE n 1.082 0.0130 0.945 0.0200 -K3K C3P H10 SINGLE n 1.089 0.0100 0.992 0.0200 -K3K "C4'" H11 SINGLE n 1.089 0.0100 0.981 0.0200 -K3K C4P H12 SINGLE n 1.089 0.0100 0.981 0.0200 -K3K "C5'" H13 SINGLE n 1.089 0.0100 0.981 0.0200 -K3K "C5'" H14 SINGLE n 1.089 0.0100 0.981 0.0200 -K3K C5P H15 SINGLE n 1.089 0.0100 0.981 0.0200 -K3K C5P H16 SINGLE n 1.089 0.0100 0.981 0.0200 -K3K C83 H17 SINGLE n 1.089 0.0100 0.985 0.0100 -K3K C83 H18 SINGLE n 1.089 0.0100 0.985 0.0100 -K3K C8B H19 SINGLE n 1.082 0.0130 0.942 0.0170 -K3K N1B H20 SINGLE n 1.016 0.0100 0.877 0.0200 -K3K N1B H21 SINGLE n 1.016 0.0100 0.877 0.0200 -K3K "O2'" H22 SINGLE n 0.970 0.0120 0.849 0.0200 -K3K O2P H23 SINGLE n 0.970 0.0120 0.849 0.0200 -K3K "O3'" H24 SINGLE n 0.970 0.0120 0.849 0.0200 -K3K O3P H25 SINGLE n 0.970 0.0120 0.849 0.0200 -K3K "O5'" H26 SINGLE n 0.970 0.0120 0.848 0.0200 +K3K C1B N1B SINGLE n 1.332 0.0107 1.332 0.0107 +K3K C6B N7B SINGLE y 1.388 0.0100 1.388 0.0100 +K3K C8B N7B DOUBLE y 1.311 0.0100 1.311 0.0100 +K3K C1B C6B DOUBLE y 1.407 0.0100 1.407 0.0100 +K3K C1B N2B SINGLE y 1.355 0.0106 1.355 0.0106 +K3K C5B C6B SINGLE y 1.382 0.0100 1.382 0.0100 +K3K C8B N9B SINGLE y 1.371 0.0100 1.371 0.0100 +K3K C3B N2B DOUBLE y 1.338 0.0100 1.338 0.0100 +K3K C2P O2P SINGLE n 1.412 0.0100 1.412 0.0100 +K3K C2P C3P SINGLE n 1.532 0.0103 1.532 0.0103 +K3K C1P C2P SINGLE n 1.528 0.0100 1.528 0.0100 +K3K C3P O3P SINGLE n 1.422 0.0100 1.422 0.0100 +K3K C5B N9B SINGLE y 1.374 0.0101 1.374 0.0101 +K3K C5B N4B DOUBLE y 1.344 0.0100 1.344 0.0100 +K3K C3P C4P SINGLE n 1.532 0.0100 1.532 0.0100 +K3K C1P N9B SINGLE n 1.462 0.0102 1.462 0.0102 +K3K C3B N4B SINGLE y 1.329 0.0100 1.329 0.0100 +K3K C1P O4P SINGLE n 1.423 0.0100 1.423 0.0100 +K3K C4P O4P SINGLE n 1.444 0.0100 1.444 0.0100 +K3K C4P C5P SINGLE n 1.503 0.0100 1.503 0.0100 +K3K C5P O5P SINGLE n 1.421 0.0171 1.421 0.0171 +K3K C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +K3K N1 C6 SINGLE y 1.355 0.0106 1.355 0.0106 +K3K C6 C5 DOUBLE y 1.408 0.0100 1.408 0.0100 +K3K C83 O5P SINGLE n 1.419 0.0113 1.419 0.0113 +K3K C2 N1 DOUBLE y 1.338 0.0100 1.338 0.0100 +K3K C5 N7 SINGLE y 1.381 0.0200 1.381 0.0200 +K3K C8 N7 DOUBLE y 1.331 0.0146 1.331 0.0146 +K3K C4 C5 SINGLE y 1.383 0.0118 1.383 0.0118 +K3K "C5'" "O5'" SINGLE n 1.418 0.0110 1.418 0.0110 +K3K C8 C81 SINGLE n 1.421 0.0100 1.421 0.0100 +K3K C8 N9 SINGLE y 1.371 0.0100 1.371 0.0100 +K3K C81 C82 TRIPLE n 1.196 0.0100 1.196 0.0100 +K3K C82 C83 SINGLE n 1.464 0.0100 1.464 0.0100 +K3K C2 N3 SINGLE y 1.329 0.0100 1.329 0.0100 +K3K C4 N9 SINGLE y 1.373 0.0100 1.373 0.0100 +K3K C4 N3 DOUBLE y 1.343 0.0114 1.343 0.0114 +K3K "C4'" "O4'" SINGLE n 1.444 0.0100 1.444 0.0100 +K3K "C1'" "O4'" SINGLE n 1.423 0.0100 1.423 0.0100 +K3K "C4'" "C5'" SINGLE n 1.511 0.0100 1.511 0.0100 +K3K "C1'" N9 SINGLE n 1.457 0.0116 1.457 0.0116 +K3K "C3'" "C4'" SINGLE n 1.532 0.0100 1.532 0.0100 +K3K "C1'" "C2'" SINGLE n 1.530 0.0107 1.530 0.0107 +K3K "C2'" "C3'" SINGLE n 1.532 0.0103 1.532 0.0103 +K3K "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 +K3K "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 +K3K C2 H1 SINGLE n 1.085 0.0150 0.946 0.0200 +K3K N6 H2 SINGLE n 1.013 0.0120 0.880 0.0200 +K3K N6 H3 SINGLE n 1.013 0.0120 0.880 0.0200 +K3K "C1'" H4 SINGLE n 1.092 0.0100 1.016 0.0200 +K3K C1P H5 SINGLE n 1.092 0.0100 1.016 0.0200 +K3K "C2'" H6 SINGLE n 1.092 0.0100 0.991 0.0200 +K3K C2P H7 SINGLE n 1.092 0.0100 0.991 0.0200 +K3K "C3'" H8 SINGLE n 1.092 0.0100 0.991 0.0200 +K3K C3B H9 SINGLE n 1.085 0.0150 0.946 0.0200 +K3K C3P H10 SINGLE n 1.092 0.0100 0.991 0.0200 +K3K "C4'" H11 SINGLE n 1.092 0.0100 0.990 0.0200 +K3K C4P H12 SINGLE n 1.092 0.0100 0.990 0.0200 +K3K "C5'" H13 SINGLE n 1.092 0.0100 0.979 0.0200 +K3K "C5'" H14 SINGLE n 1.092 0.0100 0.979 0.0200 +K3K C5P H15 SINGLE n 1.092 0.0100 0.981 0.0200 +K3K C5P H16 SINGLE n 1.092 0.0100 0.981 0.0200 +K3K C83 H17 SINGLE n 1.092 0.0100 0.980 0.0185 +K3K C83 H18 SINGLE n 1.092 0.0100 0.980 0.0185 +K3K C8B H19 SINGLE n 1.085 0.0150 0.942 0.0168 +K3K N1B H20 SINGLE n 1.013 0.0120 0.880 0.0200 +K3K N1B H21 SINGLE n 1.013 0.0120 0.880 0.0200 +K3K "O2'" H22 SINGLE n 0.972 0.0180 0.839 0.0200 +K3K O2P H23 SINGLE n 0.972 0.0180 0.839 0.0200 +K3K "O3'" H24 SINGLE n 0.972 0.0180 0.839 0.0200 +K3K O3P H25 SINGLE n 0.972 0.0180 0.839 0.0200 +K3K "O5'" H26 SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -177,130 +250,131 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -K3K N1 C2 N3 129.332 1.50 -K3K N1 C2 H1 115.313 1.50 -K3K N3 C2 H1 115.355 1.50 -K3K C5 C4 N9 107.666 1.69 -K3K C5 C4 N3 126.489 1.50 -K3K N9 C4 N3 125.845 1.50 -K3K C6 N1 C2 118.521 1.50 -K3K N7 C8 C81 122.787 1.64 -K3K N7 C8 N9 113.164 1.94 -K3K C81 C8 N9 124.049 1.50 -K3K N6 C6 N1 118.799 1.50 -K3K N6 C6 C5 123.792 1.50 -K3K N1 C6 C5 117.409 1.50 -K3K C2 N3 C4 110.982 1.50 -K3K C6 C5 N7 132.208 1.50 -K3K C6 C5 C4 117.267 1.50 -K3K N7 C5 C4 110.525 1.50 -K3K C6 N6 H2 119.723 1.50 -K3K C6 N6 H3 119.723 1.50 -K3K H2 N6 H3 120.554 1.88 -K3K C5 N7 C8 104.291 1.50 -K3K "O4'" "C1'" N9 108.167 1.51 -K3K "O4'" "C1'" "C2'" 106.047 1.50 -K3K "O4'" "C1'" H4 109.807 1.50 -K3K N9 "C1'" "C2'" 113.752 2.20 -K3K N9 "C1'" H4 109.246 1.50 -K3K "C2'" "C1'" H4 109.015 1.50 -K3K N1B C1B C6B 123.792 1.50 -K3K N1B C1B N2B 118.799 1.50 -K3K C6B C1B N2B 117.409 1.50 -K3K C2P C1P N9B 113.752 2.20 -K3K C2P C1P O4P 106.047 1.50 -K3K C2P C1P H5 109.015 1.50 -K3K N9B C1P O4P 108.167 1.51 -K3K N9B C1P H5 109.246 1.50 -K3K O4P C1P H5 109.807 1.50 -K3K "C1'" "C2'" "C3'" 101.239 1.50 -K3K "C1'" "C2'" "O2'" 111.715 2.69 -K3K "C1'" "C2'" H6 110.636 1.70 -K3K "C3'" "C2'" "O2'" 112.782 2.45 -K3K "C3'" "C2'" H6 110.596 1.51 -K3K "O2'" "C2'" H6 110.448 1.97 -K3K O2P C2P C3P 112.782 2.45 -K3K O2P C2P C1P 111.715 2.69 -K3K O2P C2P H7 110.448 1.97 -K3K C3P C2P C1P 101.239 1.50 -K3K C3P C2P H7 110.596 1.51 -K3K C1P C2P H7 110.636 1.70 -K3K "C4'" "C3'" "C2'" 102.602 1.50 -K3K "C4'" "C3'" "O3'" 111.281 2.46 -K3K "C4'" "C3'" H8 110.452 2.54 -K3K "C2'" "C3'" "O3'" 111.581 2.83 -K3K "C2'" "C3'" H8 110.504 1.75 -K3K "O3'" "C3'" H8 110.380 1.67 -K3K N2B C3B N4B 129.332 1.50 -K3K N2B C3B H9 115.313 1.50 -K3K N4B C3B H9 115.355 1.50 -K3K C2P C3P O3P 111.581 2.83 -K3K C2P C3P C4P 102.602 1.50 -K3K C2P C3P H10 110.504 1.75 -K3K O3P C3P C4P 111.281 2.46 -K3K O3P C3P H10 110.380 1.67 -K3K C4P C3P H10 110.452 2.54 -K3K "O4'" "C4'" "C5'" 109.170 1.50 -K3K "O4'" "C4'" "C3'" 105.388 1.50 -K3K "O4'" "C4'" H11 108.947 1.50 -K3K "C5'" "C4'" "C3'" 114.598 1.97 -K3K "C5'" "C4'" H11 109.037 1.87 -K3K "C3'" "C4'" H11 109.363 1.86 -K3K C3P C4P O4P 105.388 1.50 -K3K C3P C4P C5P 114.866 1.63 -K3K C3P C4P H12 109.363 1.86 -K3K O4P C4P C5P 108.773 1.50 -K3K O4P C4P H12 108.947 1.50 -K3K C5P C4P H12 108.581 1.56 -K3K "O5'" "C5'" "C4'" 111.279 1.98 -K3K "O5'" "C5'" H13 109.280 1.50 -K3K "O5'" "C5'" H14 109.280 1.50 -K3K "C4'" "C5'" H13 109.326 2.00 -K3K "C4'" "C5'" H14 109.326 2.00 -K3K H13 "C5'" H14 108.248 2.26 -K3K C6B C5B N9B 107.666 1.69 -K3K C6B C5B N4B 126.489 1.50 -K3K N9B C5B N4B 125.845 1.50 -K3K C4P C5P O5P 108.695 2.96 -K3K C4P C5P H15 109.808 1.50 -K3K C4P C5P H16 109.808 1.50 -K3K O5P C5P H15 109.925 1.50 -K3K O5P C5P H16 109.925 1.50 -K3K H15 C5P H16 108.460 1.50 -K3K N7B C6B C1B 132.145 1.50 -K3K N7B C6B C5B 110.588 1.50 -K3K C1B C6B C5B 117.267 1.50 -K3K C8 C81 C82 177.524 1.50 -K3K C81 C82 C83 180.000 3.00 -K3K O5P C83 C82 109.984 1.89 -K3K O5P C83 H17 109.361 1.50 -K3K O5P C83 H18 109.361 1.50 -K3K C82 C83 H17 109.370 1.50 -K3K C82 C83 H18 109.370 1.50 -K3K H17 C83 H18 108.277 1.50 -K3K N7B C8B N9B 112.130 1.94 -K3K N7B C8B H19 123.170 1.50 -K3K N9B C8B H19 124.701 2.19 -K3K C1B N1B H20 119.723 1.50 -K3K C1B N1B H21 119.723 1.50 -K3K H20 N1B H21 120.554 1.88 -K3K C1B N2B C3B 118.521 1.50 -K3K C5B N4B C3B 110.982 1.50 -K3K C6B N7B C8B 103.927 1.50 -K3K C8 N9 C4 107.594 1.50 -K3K C8 N9 "C1'" 126.078 2.46 -K3K C4 N9 "C1'" 125.158 1.54 -K3K C8B N9B C5B 107.594 1.50 -K3K C8B N9B C1P 126.078 2.46 -K3K C5B N9B C1P 125.158 1.54 -K3K "C2'" "O2'" H22 109.103 2.13 -K3K C2P O2P H23 109.103 2.13 -K3K "C3'" "O3'" H24 108.744 3.00 -K3K C3P O3P H25 108.744 3.00 -K3K "C4'" "O4'" "C1'" 109.903 1.50 -K3K C1P O4P C4P 109.903 1.50 -K3K "C5'" "O5'" H26 109.007 3.00 -K3K C5P O5P C83 112.659 1.50 +K3K N1 C2 N3 129.210 1.50 +K3K N1 C2 H1 115.363 1.50 +K3K N3 C2 H1 115.427 1.50 +K3K C5 C4 N9 106.299 1.50 +K3K C5 C4 N3 126.355 1.50 +K3K N9 C4 N3 127.346 2.27 +K3K C6 N1 C2 118.603 1.50 +K3K N7 C8 C81 126.375 3.00 +K3K N7 C8 N9 108.871 3.00 +K3K C81 C8 N9 124.754 3.00 +K3K N6 C6 N1 118.852 1.50 +K3K N6 C6 C5 123.773 1.50 +K3K N1 C6 C5 117.375 1.50 +K3K C2 N3 C4 111.101 1.50 +K3K C6 C5 N7 132.763 1.50 +K3K C6 C5 C4 117.356 1.50 +K3K N7 C5 C4 109.881 1.50 +K3K C6 N6 H2 119.818 3.00 +K3K C6 N6 H3 119.818 3.00 +K3K H2 N6 H3 120.363 3.00 +K3K C5 N7 C8 106.990 3.00 +K3K "O4'" "C1'" N9 108.593 1.50 +K3K "O4'" "C1'" "C2'" 106.114 1.65 +K3K "O4'" "C1'" H4 109.833 2.53 +K3K N9 "C1'" "C2'" 113.836 2.21 +K3K N9 "C1'" H4 109.130 1.50 +K3K "C2'" "C1'" H4 109.222 1.50 +K3K N1B C1B C6B 123.773 1.50 +K3K N1B C1B N2B 118.852 1.50 +K3K C6B C1B N2B 117.375 1.50 +K3K C2P C1P N9B 113.380 2.77 +K3K C2P C1P O4P 106.114 1.65 +K3K C2P C1P H5 109.222 1.50 +K3K N9B C1P O4P 108.577 1.50 +K3K N9B C1P H5 109.411 1.50 +K3K O4P C1P H5 109.833 2.53 +K3K "C1'" "C2'" "C3'" 101.406 1.50 +K3K "C1'" "C2'" "O2'" 110.814 3.00 +K3K "C1'" "C2'" H6 110.342 1.91 +K3K "C3'" "C2'" "O2'" 112.677 3.00 +K3K "C3'" "C2'" H6 110.788 1.91 +K3K "O2'" "C2'" H6 110.904 1.50 +K3K O2P C2P C3P 112.677 3.00 +K3K O2P C2P C1P 110.814 3.00 +K3K O2P C2P H7 110.904 1.50 +K3K C3P C2P C1P 101.406 1.50 +K3K C3P C2P H7 110.788 1.91 +K3K C1P C2P H7 110.342 1.91 +K3K "C4'" "C3'" "C2'" 102.593 1.50 +K3K "C4'" "C3'" "O3'" 110.713 3.00 +K3K "C4'" "C3'" H8 110.577 3.00 +K3K "C2'" "C3'" "O3'" 111.671 3.00 +K3K "C2'" "C3'" H8 110.454 1.85 +K3K "O3'" "C3'" H8 110.541 2.08 +K3K N2B C3B N4B 129.210 1.50 +K3K N2B C3B H9 115.363 1.50 +K3K N4B C3B H9 115.427 1.50 +K3K C2P C3P O3P 111.671 3.00 +K3K C2P C3P C4P 102.593 1.50 +K3K C2P C3P H10 110.454 1.85 +K3K O3P C3P C4P 110.713 3.00 +K3K O3P C3P H10 110.541 2.08 +K3K C4P C3P H10 110.577 3.00 +K3K "O4'" "C4'" "C5'" 109.116 1.52 +K3K "O4'" "C4'" "C3'" 105.318 1.50 +K3K "O4'" "C4'" H11 109.120 1.50 +K3K "C5'" "C4'" "C3'" 114.808 2.08 +K3K "C5'" "C4'" H11 108.980 1.50 +K3K "C3'" "C4'" H11 109.322 2.54 +K3K C3P C4P O4P 105.318 1.50 +K3K C3P C4P C5P 115.774 1.50 +K3K C3P C4P H12 109.322 2.54 +K3K O4P C4P C5P 108.805 1.68 +K3K O4P C4P H12 109.120 1.50 +K3K C5P C4P H12 108.550 2.60 +K3K "O5'" "C5'" "C4'" 111.425 3.00 +K3K "O5'" "C5'" H13 109.289 1.50 +K3K "O5'" "C5'" H14 109.289 1.50 +K3K "C4'" "C5'" H13 109.295 2.17 +K3K "C4'" "C5'" H14 109.295 2.17 +K3K H13 "C5'" H14 108.243 3.00 +K3K C6B C5B N9B 105.797 1.50 +K3K C6B C5B N4B 126.355 1.50 +K3K N9B C5B N4B 127.848 1.50 +K3K C4P C5P O5P 108.618 3.00 +K3K C4P C5P H15 109.827 1.50 +K3K C4P C5P H16 109.827 1.50 +K3K O5P C5P H15 109.762 1.50 +K3K O5P C5P H16 109.762 1.50 +K3K H15 C5P H16 108.474 1.50 +K3K N7B C6B C1B 131.998 1.50 +K3K N7B C6B C5B 110.646 1.50 +K3K C1B C6B C5B 117.356 1.50 +K3K C8 C81 C82 180.000 3.00 +K3K C81 C82 C83 180.000 3.00 +K3K O5P C83 C82 111.828 3.00 +K3K O5P C83 H17 109.418 1.50 +K3K O5P C83 H18 109.418 1.50 +K3K C82 C83 H17 109.833 1.50 +K3K C82 C83 H18 109.833 1.50 +K3K H17 C83 H18 108.267 1.56 +K3K N7B C8B N9B 113.692 1.50 +K3K N7B C8B H19 123.359 1.50 +K3K N9B C8B H19 122.949 1.50 +K3K C1B N1B H20 119.818 3.00 +K3K C1B N1B H21 119.818 3.00 +K3K H20 N1B H21 120.363 3.00 +K3K C1B N2B C3B 118.603 1.50 +K3K C5B N4B C3B 111.101 1.50 +K3K C6B N7B C8B 103.906 1.50 +K3K C8 N9 C4 107.959 2.57 +K3K C8 N9 "C1'" 126.303 3.00 +K3K C4 N9 "C1'" 125.738 3.00 +K3K C8B N9B C5B 105.958 1.50 +K3K C8B N9B C1P 127.072 3.00 +K3K C5B N9B C1P 126.969 2.94 +K3K "C2'" "O2'" H22 109.217 3.00 +K3K C2P O2P H23 109.217 3.00 +K3K "C3'" "O3'" H24 109.389 3.00 +K3K C3P O3P H25 109.389 3.00 +K3K "C4'" "O4'" "C1'" 109.502 2.85 +K3K C1P O4P C4P 109.502 2.85 +K3K "C5'" "O5'" H26 109.004 3.00 +K3K C5P O5P C83 112.148 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -311,52 +385,50 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -K3K const_15 N3 C2 N1 C6 0.000 10.0 2 -K3K const_51 N1 C2 N3 C4 0.000 10.0 2 -K3K const_sp2_sp2_4 N1B C1B C6B N7B 0.000 5.0 2 -K3K sp2_sp2_1 C6B C1B N1B H20 180.000 5.0 2 -K3K const_46 N1B C1B N2B C3B 180.000 10.0 2 -K3K sp3_sp3_29 N9B C1P C2P O2P 60.000 10.0 3 -K3K sp2_sp3_1 C8B N9B C1P C2P 150.000 10.0 6 -K3K sp3_sp3_61 C2P C1P O4P C4P 180.000 10.0 3 -K3K sp3_sp3_20 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 -K3K sp3_sp3_103 "C1'" "C2'" "O2'" H22 180.000 10.0 3 -K3K sp3_sp3_38 O2P C2P C3P O3P -60.000 10.0 3 -K3K sp3_sp3_55 C3P C2P O2P H23 180.000 10.0 3 -K3K sp3_sp3_11 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 -K3K sp3_sp3_106 "C4'" "C3'" "O3'" H24 180.000 10.0 3 -K3K const_13 N4B C3B N2B C1B 0.000 10.0 2 -K3K const_11 N2B C3B N4B C5B 0.000 10.0 2 -K3K sp3_sp3_47 O3P C3P C4P C5P 60.000 10.0 3 -K3K sp3_sp3_58 C2P C3P O3P H25 180.000 10.0 3 -K3K sp3_sp3_85 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 -K3K sp3_sp3_5 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 -K3K sp3_sp3_64 C3P C4P C5P O5P 180.000 10.0 3 -K3K sp3_sp3_53 C5P C4P O4P C1P 180.000 10.0 3 -K3K sp3_sp3_79 "C4'" "C5'" "O5'" H26 180.000 10.0 3 -K3K const_53 C5 C4 N9 C8 0.000 10.0 2 -K3K const_27 C5 C4 N3 C2 0.000 10.0 2 -K3K const_24 N9 C4 C5 C6 180.000 10.0 2 -K3K const_sp2_sp2_5 N9B C5B C6B N7B 0.000 5.0 2 -K3K const_sp2_sp2_9 C6B C5B N4B C3B 0.000 5.0 2 -K3K const_47 C6B C5B N9B C8B 0.000 10.0 2 -K3K sp3_sp3_73 C4P C5P O5P C83 180.000 10.0 3 -K3K const_38 C1B C6B N7B C8B 180.000 10.0 2 -K3K other_tor_3 C8 C81 C82 C83 180.000 10.0 1 -K3K sp3_sp3_82 C81 C82 C83 O5P 180.000 10.0 3 -K3K sp3_sp3_76 C82 C83 O5P C5P 180.000 10.0 3 -K3K const_39 N9B C8B N7B C6B 0.000 10.0 2 -K3K const_41 N7B C8B N9B C5B 0.000 10.0 2 -K3K const_18 N6 C6 N1 C2 180.000 10.0 2 -K3K other_tor_1 C82 C81 C8 N7 90.000 10.0 1 -K3K const_35 C81 C8 N9 C4 180.000 10.0 2 -K3K const_32 C81 C8 N7 C5 180.000 10.0 2 -K3K const_22 N7 C5 C6 N6 0.000 10.0 2 -K3K sp2_sp2_7 N1 C6 N6 H2 0.000 5.0 2 -K3K const_30 C6 C5 N7 C8 180.000 10.0 2 -K3K sp3_sp3_95 "O4'" "C1'" "C2'" "O2'" -60.000 10.0 3 -K3K sp2_sp3_7 C8 N9 "C1'" "O4'" 150.000 10.0 6 -K3K sp3_sp3_2 N9 "C1'" "O4'" "C4'" -60.000 10.0 3 +K3K const_0 N3 C2 N1 C6 0.000 0.0 1 +K3K const_1 N1 C2 N3 C4 0.000 0.0 1 +K3K const_2 N1B C1B C6B N7B 0.000 0.0 1 +K3K sp2_sp2_1 C6B C1B N1B H20 180.000 5.0 2 +K3K const_3 N1B C1B N2B C3B 180.000 0.0 1 +K3K sp3_sp3_1 N9B C1P C2P O2P 60.000 10.0 3 +K3K sp2_sp3_1 C8B N9B C1P C2P 150.000 20.0 6 +K3K sp3_sp3_2 C2P C1P O4P C4P 180.000 10.0 3 +K3K sp3_sp3_3 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +K3K sp3_sp3_4 "C1'" "C2'" "O2'" H22 180.000 10.0 3 +K3K sp3_sp3_5 O2P C2P C3P O3P -60.000 10.0 3 +K3K sp3_sp3_6 C3P C2P O2P H23 180.000 10.0 3 +K3K sp3_sp3_7 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +K3K sp3_sp3_8 "C4'" "C3'" "O3'" H24 180.000 10.0 3 +K3K const_4 N4B C3B N2B C1B 0.000 0.0 1 +K3K const_5 N2B C3B N4B C5B 0.000 0.0 1 +K3K sp3_sp3_9 O3P C3P C4P C5P 60.000 10.0 3 +K3K sp3_sp3_10 C2P C3P O3P H25 180.000 10.0 3 +K3K sp3_sp3_11 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 +K3K sp3_sp3_12 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 +K3K sp3_sp3_13 C3P C4P C5P O5P 180.000 10.0 3 +K3K sp3_sp3_14 C5P C4P O4P C1P 180.000 10.0 3 +K3K sp3_sp3_15 "C4'" "C5'" "O5'" H26 180.000 10.0 3 +K3K const_6 C5 C4 N9 C8 0.000 0.0 1 +K3K const_7 C5 C4 N3 C2 0.000 0.0 1 +K3K const_8 N9 C4 C5 C6 180.000 0.0 1 +K3K const_9 N9B C5B C6B N7B 0.000 0.0 1 +K3K const_10 C6B C5B N4B C3B 0.000 0.0 1 +K3K const_11 C6B C5B N9B C8B 0.000 0.0 1 +K3K sp3_sp3_16 C4P C5P O5P C83 180.000 10.0 3 +K3K const_12 C1B C6B N7B C8B 180.000 0.0 1 +K3K sp3_sp3_17 C82 C83 O5P C5P 180.000 10.0 3 +K3K const_13 N9B C8B N7B C6B 0.000 0.0 1 +K3K const_14 N7B C8B N9B C5B 0.000 0.0 1 +K3K const_15 N6 C6 N1 C2 180.000 0.0 1 +K3K const_16 C81 C8 N9 C4 180.000 0.0 1 +K3K const_17 C81 C8 N7 C5 180.000 0.0 1 +K3K const_18 N7 C5 C6 N6 0.000 0.0 1 +K3K sp2_sp2_2 N1 C6 N6 H2 0.000 5.0 2 +K3K const_19 C6 C5 N7 C8 180.000 0.0 1 +K3K sp3_sp3_18 "O4'" "C1'" "C2'" "O2'" -60.000 10.0 3 +K3K sp2_sp3_2 C8 N9 "C1'" "O4'" 150.000 20.0 6 +K3K sp3_sp3_19 N9 "C1'" "O4'" "C4'" -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -365,71 +437,124 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -K3K chir_1 "C1'" "O4'" N9 "C2'" negative -K3K chir_2 C1P O4P N9B C2P negative -K3K chir_3 "C2'" "O2'" "C1'" "C3'" negative -K3K chir_4 C2P O2P C1P C3P negative -K3K chir_5 "C3'" "O3'" "C4'" "C2'" positive -K3K chir_6 C3P O3P C4P C2P positive -K3K chir_7 "C4'" "O4'" "C3'" "C5'" negative -K3K chir_8 C4P O4P C3P C5P negative +K3K chir_1 "C1'" "O4'" N9 "C2'" negative +K3K chir_2 C1P O4P N9B C2P negative +K3K chir_3 "C2'" "O2'" "C1'" "C3'" negative +K3K chir_4 C2P O2P C1P C3P negative +K3K chir_5 "C3'" "O3'" "C4'" "C2'" positive +K3K chir_6 C3P O3P C4P C2P positive +K3K chir_7 "C4'" "O4'" "C3'" "C5'" negative +K3K chir_8 C4P O4P C3P C5P negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -K3K plan-1 "C1'" 0.020 -K3K plan-1 C2 0.020 -K3K plan-1 C4 0.020 -K3K plan-1 C5 0.020 -K3K plan-1 C6 0.020 -K3K plan-1 C8 0.020 -K3K plan-1 C81 0.020 -K3K plan-1 H1 0.020 -K3K plan-1 N1 0.020 -K3K plan-1 N3 0.020 -K3K plan-1 N6 0.020 -K3K plan-1 N7 0.020 -K3K plan-1 N9 0.020 -K3K plan-2 C1B 0.020 -K3K plan-2 C1P 0.020 -K3K plan-2 C3B 0.020 -K3K plan-2 C5B 0.020 -K3K plan-2 C6B 0.020 -K3K plan-2 C8B 0.020 -K3K plan-2 H19 0.020 -K3K plan-2 H9 0.020 -K3K plan-2 N1B 0.020 -K3K plan-2 N2B 0.020 -K3K plan-2 N4B 0.020 -K3K plan-2 N7B 0.020 -K3K plan-2 N9B 0.020 -K3K plan-3 C6 0.020 -K3K plan-3 H2 0.020 -K3K plan-3 H3 0.020 -K3K plan-3 N6 0.020 -K3K plan-4 C1B 0.020 -K3K plan-4 H20 0.020 -K3K plan-4 H21 0.020 -K3K plan-4 N1B 0.020 +K3K plan-1 C2 0.020 +K3K plan-1 C4 0.020 +K3K plan-1 C5 0.020 +K3K plan-1 C6 0.020 +K3K plan-1 H1 0.020 +K3K plan-1 N1 0.020 +K3K plan-1 N3 0.020 +K3K plan-1 N6 0.020 +K3K plan-1 N7 0.020 +K3K plan-1 N9 0.020 +K3K plan-2 C1B 0.020 +K3K plan-2 C3B 0.020 +K3K plan-2 C5B 0.020 +K3K plan-2 C6B 0.020 +K3K plan-2 H9 0.020 +K3K plan-2 N1B 0.020 +K3K plan-2 N2B 0.020 +K3K plan-2 N4B 0.020 +K3K plan-2 N7B 0.020 +K3K plan-2 N9B 0.020 +K3K plan-3 "C1'" 0.020 +K3K plan-3 C4 0.020 +K3K plan-3 C5 0.020 +K3K plan-3 C6 0.020 +K3K plan-3 C8 0.020 +K3K plan-3 C81 0.020 +K3K plan-3 N3 0.020 +K3K plan-3 N7 0.020 +K3K plan-3 N9 0.020 +K3K plan-4 C1B 0.020 +K3K plan-4 C1P 0.020 +K3K plan-4 C5B 0.020 +K3K plan-4 C6B 0.020 +K3K plan-4 C8B 0.020 +K3K plan-4 H19 0.020 +K3K plan-4 N4B 0.020 +K3K plan-4 N7B 0.020 +K3K plan-4 N9B 0.020 +K3K plan-5 C6 0.020 +K3K plan-5 H2 0.020 +K3K plan-5 H3 0.020 +K3K plan-5 N6 0.020 +K3K plan-6 C1B 0.020 +K3K plan-6 H20 0.020 +K3K plan-6 H21 0.020 +K3K plan-6 N1B 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +K3K ring-1 C2 YES +K3K ring-1 C4 YES +K3K ring-1 N1 YES +K3K ring-1 C6 YES +K3K ring-1 N3 YES +K3K ring-1 C5 YES +K3K ring-2 C1B YES +K3K ring-2 C3B YES +K3K ring-2 C5B YES +K3K ring-2 C6B YES +K3K ring-2 N2B YES +K3K ring-2 N4B YES +K3K ring-3 C1P NO +K3K ring-3 C2P NO +K3K ring-3 C3P NO +K3K ring-3 C4P NO +K3K ring-3 O4P NO +K3K ring-4 C1' NO +K3K ring-4 C2' NO +K3K ring-4 C3' NO +K3K ring-4 C4' NO +K3K ring-4 O4' NO +K3K ring-5 C4 YES +K3K ring-5 C8 YES +K3K ring-5 C5 YES +K3K ring-5 N7 YES +K3K ring-5 N9 YES +K3K ring-6 C5B YES +K3K ring-6 C6B YES +K3K ring-6 C8B YES +K3K ring-6 N7B YES +K3K ring-6 N9B YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -K3K InChI InChI 1.03 InChI=1S/C23H26N10O8/c24-18-12-20(28-6-26-18)32(8-30-12)22-16(37)15(36)10(41-22)5-39-3-1-2-11-31-13-19(25)27-7-29-21(13)33(11)23-17(38)14(35)9(4-34)40-23/h6-10,14-17,22-23,34-38H,3-5H2,(H2,24,26,28)(H2,25,27,29)/t9-,10-,14-,15-,16-,17-,22-,23-/m1/s1 -K3K InChIKey InChI 1.03 DDNDMZZNOIOKKS-MKWZPUSRSA-N -K3K SMILES_CANONICAL CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O -K3K SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](COCC#Cc4nc5c(N)ncnc5n4[CH]6O[CH](CO)[CH](O)[CH]6O)[CH](O)[CH]3O -K3K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COCC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)O)N)O)O)N -K3K SMILES "OpenEye OEToolkits" 2.0.7 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COCC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CO)O)O)N)O)O)N +K3K InChI InChI 1.03 "InChI=1S/C23H26N10O8/c24-18-12-20(28-6-26-18)32(8-30-12)22-16(37)15(36)10(41-22)5-39-3-1-2-11-31-13-19(25)27-7-29-21(13)33(11)23-17(38)14(35)9(4-34)40-23/h6-10,14-17,22-23,34-38H,3-5H2,(H2,24,26,28)(H2,25,27,29)/t9-,10-,14-,15-,16-,17-,22-,23-/m1/s1" +K3K InChIKey InChI 1.03 DDNDMZZNOIOKKS-MKWZPUSRSA-N +K3K SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O" +K3K SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](COCC#Cc4nc5c(N)ncnc5n4[CH]6O[CH](CO)[CH](O)[CH]6O)[CH](O)[CH]3O" +K3K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COCC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)O)N)O)O)N" +K3K SMILES "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COCC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CO)O)O)N)O)O)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -K3K acedrg 243 "dictionary generator" -K3K acedrg_database 11 "data source" -K3K rdkit 2017.03.2 "Chemoinformatics tool" -K3K refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +K3K acedrg 326 "dictionary generator" +K3K acedrg_database 12 "data source" +K3K rdkit 2023.03.3 "Chemoinformatics tool" +K3K servalcat 0.4.120 'optimization tool' diff --git a/k/K3N.cif b/k/K3N.cif index 05c253670..db242cc7d 100644 --- a/k/K3N.cif +++ b/k/K3N.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,180 +7,261 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -K3N K3N 3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-butyl-prop-2-ynamide NON-POLYMER 74 35 . -# +K3N K3N "3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-butyl-prop-2-ynamide" NON-POLYMER 74 35 . + data_comp_K3N -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -K3N C29 C CH1 0 26.797 8.891 -4.512 -K3N C28 C CH2 0 25.872 7.992 -3.677 -K3N C27 C CH2 0 25.946 6.517 -4.055 -K3N C26 C CH2 0 25.688 6.323 -5.540 -K3N C25 C CH2 0 26.676 7.135 -6.372 -K3N C23 C CR6 0 25.385 9.288 -6.561 -K3N C5 C C 0 29.419 17.043 -3.733 -K3N C6 C CSP 0 29.247 15.656 -3.467 -K3N C1 C CH3 0 24.470 16.109 -3.210 -K3N C7 C CSP 0 29.006 14.512 -3.214 -K3N C8 C CR6 0 28.629 13.176 -2.847 -K3N C9 C CR6 0 29.091 12.601 -1.641 -K3N C2 C CH2 0 25.907 16.130 -3.674 -K3N C10 C CH3 0 31.276 12.994 -0.739 -K3N C3 C CH2 0 26.194 17.253 -4.659 -K3N C4 C CH2 0 27.535 17.117 -5.361 -K3N C11 C CR16 0 28.707 11.306 -1.309 -K3N C13 C CR6 0 27.411 11.134 -3.342 -K3N C16 C CH1 0 23.818 11.254 -6.451 -K3N C12 C CR16 0 27.875 10.585 -2.150 -K3N C14 C CR16 0 27.792 12.434 -3.684 -K3N C15 C CR6 0 26.514 10.351 -4.241 -K3N C17 C CH2 0 22.832 11.698 -5.363 -K3N C18 C CH2 0 21.449 12.109 -5.868 -K3N C19 C CH2 0 21.295 13.549 -6.327 -K3N C20 C CH2 0 22.508 14.169 -6.998 -K3N C21 C CH2 0 23.247 13.264 -7.959 -K3N C22 C CH2 0 24.331 12.402 -7.315 -K3N C24 C CH1 0 26.633 8.627 -6.038 -K3N N1 N NH1 0 28.631 17.713 -4.605 -K3N N2 N NRD6 0 25.510 10.964 -4.769 -K3N N3 N NR6 0 24.951 10.453 -5.907 -K3N O1 O O 0 30.333 17.575 -3.112 -K3N O2 O O2 0 29.909 13.376 -0.862 -K3N O3 O O 0 24.802 8.864 -7.546 -K3N H1 H H 0 27.731 8.698 -4.255 -K3N H2 H H 0 26.107 8.091 -2.734 -K3N H3 H H 0 24.952 8.303 -3.786 -K3N H4 H H 0 25.282 6.014 -3.540 -K3N H5 H H 0 26.833 6.166 -3.829 -K3N H6 H H 0 24.773 6.599 -5.752 -K3N H7 H H 0 25.777 5.373 -5.765 -K3N H8 H H 0 26.487 7.006 -7.314 -K3N H9 H H 0 27.573 6.804 -6.206 -K3N H10 H H 0 24.384 15.516 -2.443 -K3N H11 H H 0 23.900 15.791 -3.931 -K3N H12 H H 0 24.197 17.008 -2.955 -K3N H13 H H 0 26.117 15.268 -4.096 -K3N H14 H H 0 26.492 16.232 -2.892 -K3N H15 H H 0 31.692 12.996 -1.617 -K3N H16 H H 0 31.330 12.103 -0.357 -K3N H17 H H 0 31.736 13.624 -0.161 -K3N H18 H H 0 26.176 18.111 -4.183 -K3N H19 H H 0 25.486 17.275 -5.337 -K3N H20 H H 0 27.480 17.564 -6.232 -K3N H21 H H 0 27.722 16.170 -5.530 -K3N H22 H H 0 29.013 10.918 -0.507 -K3N H23 H H 0 23.301 10.682 -7.053 -K3N H24 H H 0 27.626 9.713 -1.912 -K3N H25 H H 0 27.480 12.817 -4.491 -K3N H26 H H 0 22.721 10.961 -4.725 -K3N H27 H H 0 23.222 12.454 -4.873 -K3N H28 H H 0 20.803 11.947 -5.148 -K3N H29 H H 0 21.204 11.520 -6.614 -K3N H30 H H 0 21.060 14.097 -5.548 -K3N H31 H H 0 20.541 13.594 -6.953 -K3N H32 H H 0 23.132 14.463 -6.301 -K3N H33 H H 0 22.217 14.969 -7.487 -K3N H34 H H 0 23.664 13.818 -8.653 -K3N H35 H H 0 22.599 12.674 -8.401 -K3N H36 H H 0 24.893 12.028 -8.027 -K3N H37 H H 0 24.901 12.978 -6.762 -K3N H38 H H 0 27.408 9.047 -6.487 -K3N H39 H H 0 28.786 18.563 -4.726 +K3N C29 C1 C CH1 0 -2.856 2.380 -1.005 +K3N C28 C2 C CH2 0 -3.680 2.108 -2.289 +K3N C27 C3 C CH2 0 -4.957 2.952 -2.425 +K3N C26 C4 C CH2 0 -5.820 2.903 -1.154 +K3N C25 C5 C CH2 0 -5.012 3.240 0.114 +K3N C23 C6 C CR6 0 -4.042 0.934 0.742 +K3N C5 C7 C C 0 5.136 -1.276 -0.174 +K3N C6 C8 C CSP 0 4.024 -0.463 -0.637 +K3N C1 C9 C CH3 0 9.932 -1.491 2.879 +K3N C7 C10 C CSP 0 3.113 0.210 -1.017 +K3N C8 C11 C CR6 0 2.031 1.027 -1.481 +K3N C9 C12 C CR6 0 2.285 2.031 -2.424 +K3N C2 C13 C CH2 0 9.355 -1.973 1.558 +K3N C10 C14 C CH3 0 4.178 3.048 -3.743 +K3N C3 C15 C CH2 0 8.209 -1.121 1.001 +K3N C4 C16 C CH2 0 7.597 -1.644 -0.300 +K3N C11 C17 C CR16 0 1.226 2.818 -2.866 +K3N C13 C18 C CR6 0 -0.320 1.627 -1.427 +K3N C16 C19 C CH1 0 -3.119 -1.450 0.930 +K3N C12 C20 C CR16 0 -0.050 2.609 -2.380 +K3N C14 C21 C CR16 0 0.743 0.824 -1.003 +K3N C15 C22 C CR6 0 -1.704 1.372 -0.895 +K3N C17 C23 C CH2 0 -2.886 -1.565 2.476 +K3N C18 C24 C CH2 0 -3.179 -2.864 3.206 +K3N C19 C25 C CH2 0 -4.625 -3.356 3.313 +K3N C20 C26 C CH2 0 -5.302 -3.814 2.018 +K3N C21 C27 C CH2 0 -5.459 -2.770 0.909 +K3N C22 C28 C CH2 0 -4.226 -2.271 0.175 +K3N C24 C29 C CH1 0 -3.757 2.364 0.277 +K3N N1 N1 N NH1 0 6.360 -0.949 -0.657 +K3N N2 N2 N N20 0 -1.909 0.261 -0.263 +K3N N3 N3 N NH0 0 -3.054 -0.035 0.462 +K3N O1 O1 O O 0 4.914 -2.194 0.616 +K3N O2 O2 O O 0 3.595 2.124 -2.820 +K3N O3 O3 O O 0 -5.062 0.665 1.362 +K3N H1 H1 H H 0 -2.481 3.293 -1.075 +K3N H2 H2 H H 0 -3.925 1.161 -2.305 +K3N H3 H3 H H 0 -3.107 2.276 -3.065 +K3N H4 H4 H H 0 -4.708 3.890 -2.613 +K3N H5 H5 H H 0 -5.486 2.620 -3.191 +K3N H6 H6 H H 0 -6.565 3.545 -1.243 +K3N H7 H7 H H 0 -6.210 1.999 -1.060 +K3N H8 H8 H H 0 -4.741 4.173 0.077 +K3N H9 H9 H H 0 -5.582 3.135 0.893 +K3N H10 H10 H H 0 10.646 -2.093 3.162 +K3N H11 H11 H H 0 9.231 -1.479 3.558 +K3N H12 H12 H H 0 10.293 -0.590 2.770 +K3N H13 H13 H H 0 9.036 -2.893 1.679 +K3N H14 H14 H H 0 10.079 -1.999 0.896 +K3N H15 H15 H H 0 3.757 2.947 -4.612 +K3N H16 H16 H H 0 5.130 2.870 -3.822 +K3N H17 H17 H H 0 4.044 3.955 -3.422 +K3N H18 H18 H H 0 7.496 -1.059 1.676 +K3N H19 H19 H H 0 8.535 -0.207 0.845 +K3N H20 H20 H H 0 7.411 -2.603 -0.218 +K3N H21 H21 H H 0 8.246 -1.527 -1.023 +K3N H22 H22 H H 0 1.372 3.498 -3.501 +K3N H23 H23 H H 0 -2.300 -1.906 0.600 +K3N H24 H24 H H 0 -0.743 3.157 -2.697 +K3N H25 H25 H H 0 0.596 0.149 -0.361 +K3N H26 H26 H H 0 -3.419 -0.866 2.911 +K3N H27 H27 H H 0 -1.946 -1.346 2.650 +K3N H28 H28 H H 0 -2.646 -3.564 2.769 +K3N H29 H29 H H 0 -2.824 -2.761 4.116 +K3N H30 H30 H H 0 -4.647 -4.103 3.950 +K3N H31 H31 H H 0 -5.166 -2.634 3.702 +K3N H32 H32 H H 0 -4.791 -4.571 1.657 +K3N H33 H33 H H 0 -6.195 -4.155 2.245 +K3N H34 H34 H H 0 -5.904 -1.980 1.288 +K3N H35 H35 H H 0 -6.062 -3.138 0.227 +K3N H36 H36 H H 0 -4.544 -1.724 -0.574 +K3N H37 H37 H H 0 -3.793 -3.058 -0.221 +K3N H38 H38 H H 0 -3.231 2.787 0.999 +K3N H39 H39 H H 0 6.430 -0.283 -1.217 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +K3N C29 C[6,6](C[6]C[6a]N[6])(C[6,6]C[6]2H)(C[6]C[6]HH)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,4|H<1>} +K3N C28 C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(H)2{1|C<4>,1|N<2>,2|C<3>,3|H<1>} +K3N C27 C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>} +K3N C26 C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>} +K3N C25 C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>,3|H<1>} +K3N C23 C[6](C[6,6]C[6,6]C[6]H)(N[6]N[6]C)(O){1|C<3>,2|C<4>,3|H<1>} +K3N C5 C(NCH)(CC)(O) +K3N C6 C(CC[6a])(CNO) +K3N C1 C(CCHH)(H)3 +K3N C7 C(C[6a]C[6a]2)(CC) +K3N C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC){1|H<1>,2|C<3>} +K3N C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +K3N C2 C(CCHH)(CH3)(H)2 +K3N C10 C(OC[6a])(H)3 +K3N C3 C(CCHH)(CHHN)(H)2 +K3N C4 C(CCHH)(NCH)(H)2 +K3N C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,2|C<3>} +K3N C13 C[6a](C[6]C[6,6]N[6])(C[6a]C[6a]H)2{1|C<2>,1|C<3>,1|N<3>,2|C<4>,2|H<1>} +K3N C16 C(N[6]C[6]N[6])(CCHH)2(H) +K3N C12 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +K3N C14 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +K3N C15 C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(N[6]N[6]){3|C<3>,3|C<4>,5|H<1>} +K3N C17 C(CN[6]CH)(CCHH)(H)2 +K3N C18 C(CCHH)2(H)2 +K3N C19 C(CCHH)2(H)2 +K3N C20 C(CCHH)2(H)2 +K3N C21 C(CCHH)2(H)2 +K3N C22 C(CN[6]CH)(CCHH)(H)2 +K3N C24 C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]N[6]O)(H){1|C<3>,1|N<2>,2|C<4>,4|H<1>} +K3N N1 N(CCHH)(CCO)(H) +K3N N2 N[6](C[6]C[6,6]C[6a])(N[6]C[6]C){1|H<1>,1|O<1>,2|C<3>,2|C<4>} +K3N N3 N[6](C[6]C[6,6]O)(N[6]C[6])(CCCH){1|C<3>,1|H<1>,2|C<4>} +K3N O1 O(CCN) +K3N O2 O(C[6a]C[6a]2)(CH3) +K3N O3 O(C[6]C[6,6]N[6]) +K3N H1 H(C[6,6]C[6,6]C[6]2) +K3N H2 H(C[6]C[6,6]C[6]H) +K3N H3 H(C[6]C[6,6]C[6]H) +K3N H4 H(C[6]C[6]2H) +K3N H5 H(C[6]C[6]2H) +K3N H6 H(C[6]C[6]2H) +K3N H7 H(C[6]C[6]2H) +K3N H8 H(C[6]C[6,6]C[6]H) +K3N H9 H(C[6]C[6,6]C[6]H) +K3N H10 H(CCHH) +K3N H11 H(CCHH) +K3N H12 H(CCHH) +K3N H13 H(CCCH) +K3N H14 H(CCCH) +K3N H15 H(CHHO) +K3N H16 H(CHHO) +K3N H17 H(CHHO) +K3N H18 H(CCCH) +K3N H19 H(CCCH) +K3N H20 H(CCHN) +K3N H21 H(CCHN) +K3N H22 H(C[6a]C[6a]2) +K3N H23 H(CN[6]CC) +K3N H24 H(C[6a]C[6a]2) +K3N H25 H(C[6a]C[6a]2) +K3N H26 H(CCCH) +K3N H27 H(CCCH) +K3N H28 H(CCCH) +K3N H29 H(CCCH) +K3N H30 H(CCCH) +K3N H31 H(CCCH) +K3N H32 H(CCCH) +K3N H33 H(CCCH) +K3N H34 H(CCCH) +K3N H35 H(CCCH) +K3N H36 H(CCCH) +K3N H37 H(CCCH) +K3N H38 H(C[6,6]C[6,6]C[6]2) +K3N H39 H(NCC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -K3N C20 C21 SINGLE n 1.509 0.0200 1.509 0.0200 -K3N C21 C22 SINGLE n 1.527 0.0100 1.527 0.0100 -K3N C19 C20 SINGLE n 1.509 0.0200 1.509 0.0200 -K3N C16 C22 SINGLE n 1.523 0.0200 1.523 0.0200 -K3N C23 O3 DOUBLE n 1.219 0.0100 1.219 0.0100 -K3N C18 C19 SINGLE n 1.509 0.0200 1.509 0.0200 -K3N C16 N3 SINGLE n 1.483 0.0100 1.483 0.0100 -K3N C16 C17 SINGLE n 1.523 0.0200 1.523 0.0200 -K3N C17 C18 SINGLE n 1.527 0.0100 1.527 0.0100 -K3N C23 N3 SINGLE n 1.361 0.0200 1.361 0.0200 -K3N C23 C24 SINGLE n 1.497 0.0111 1.497 0.0111 -K3N N2 N3 SINGLE n 1.360 0.0105 1.360 0.0105 -K3N C1 C2 SINGLE n 1.510 0.0200 1.510 0.0200 -K3N C25 C24 SINGLE n 1.525 0.0100 1.525 0.0100 -K3N C26 C25 SINGLE n 1.524 0.0126 1.524 0.0126 -K3N C29 C24 SINGLE n 1.544 0.0200 1.544 0.0200 -K3N C15 N2 DOUBLE n 1.287 0.0100 1.287 0.0100 -K3N C3 C4 SINGLE n 1.517 0.0143 1.517 0.0143 -K3N C2 C3 SINGLE n 1.520 0.0176 1.520 0.0176 -K3N C4 N1 SINGLE n 1.455 0.0103 1.455 0.0103 -K3N C27 C26 SINGLE n 1.519 0.0111 1.519 0.0111 -K3N C5 N1 SINGLE n 1.345 0.0116 1.345 0.0116 -K3N C29 C15 SINGLE n 1.511 0.0174 1.511 0.0174 -K3N C13 C15 SINGLE n 1.489 0.0100 1.489 0.0100 -K3N C29 C28 SINGLE n 1.534 0.0100 1.534 0.0100 -K3N C28 C27 SINGLE n 1.524 0.0126 1.524 0.0126 -K3N C13 C14 SINGLE y 1.392 0.0100 1.392 0.0100 -K3N C8 C14 DOUBLE y 1.394 0.0100 1.394 0.0100 -K3N C13 C12 DOUBLE y 1.387 0.0100 1.387 0.0100 -K3N C5 C6 SINGLE n 1.421 0.0100 1.421 0.0100 -K3N C5 O1 DOUBLE n 1.227 0.0100 1.227 0.0100 -K3N C6 C7 TRIPLE n 1.195 0.0107 1.195 0.0107 -K3N C7 C8 SINGLE n 1.434 0.0100 1.434 0.0100 -K3N C8 C9 SINGLE y 1.409 0.0100 1.409 0.0100 -K3N C11 C12 SINGLE y 1.382 0.0100 1.382 0.0100 -K3N C9 C11 DOUBLE y 1.387 0.0100 1.387 0.0100 -K3N C9 O2 SINGLE n 1.369 0.0103 1.369 0.0103 -K3N C10 O2 SINGLE n 1.424 0.0117 1.424 0.0117 -K3N C29 H1 SINGLE n 1.089 0.0100 0.988 0.0146 -K3N C28 H2 SINGLE n 1.089 0.0100 0.977 0.0150 -K3N C28 H3 SINGLE n 1.089 0.0100 0.977 0.0150 -K3N C27 H4 SINGLE n 1.089 0.0100 0.980 0.0197 -K3N C27 H5 SINGLE n 1.089 0.0100 0.980 0.0197 -K3N C26 H6 SINGLE n 1.089 0.0100 0.980 0.0197 -K3N C26 H7 SINGLE n 1.089 0.0100 0.980 0.0197 -K3N C25 H8 SINGLE n 1.089 0.0100 0.970 0.0100 -K3N C25 H9 SINGLE n 1.089 0.0100 0.970 0.0100 -K3N C1 H10 SINGLE n 1.089 0.0100 0.973 0.0157 -K3N C1 H11 SINGLE n 1.089 0.0100 0.973 0.0157 -K3N C1 H12 SINGLE n 1.089 0.0100 0.973 0.0157 -K3N C2 H13 SINGLE n 1.089 0.0100 0.982 0.0155 -K3N C2 H14 SINGLE n 1.089 0.0100 0.982 0.0155 -K3N C10 H15 SINGLE n 1.089 0.0100 0.971 0.0157 -K3N C10 H16 SINGLE n 1.089 0.0100 0.971 0.0157 -K3N C10 H17 SINGLE n 1.089 0.0100 0.971 0.0157 -K3N C3 H18 SINGLE n 1.089 0.0100 0.981 0.0160 -K3N C3 H19 SINGLE n 1.089 0.0100 0.981 0.0160 -K3N C4 H20 SINGLE n 1.089 0.0100 0.981 0.0152 -K3N C4 H21 SINGLE n 1.089 0.0100 0.981 0.0152 -K3N C11 H22 SINGLE n 1.082 0.0130 0.942 0.0170 -K3N C16 H23 SINGLE n 1.089 0.0100 0.981 0.0189 -K3N C12 H24 SINGLE n 1.082 0.0130 0.937 0.0101 -K3N C14 H25 SINGLE n 1.082 0.0130 0.946 0.0152 -K3N C17 H26 SINGLE n 1.089 0.0100 0.981 0.0160 -K3N C17 H27 SINGLE n 1.089 0.0100 0.981 0.0160 -K3N C18 H28 SINGLE n 1.089 0.0100 0.981 0.0163 -K3N C18 H29 SINGLE n 1.089 0.0100 0.981 0.0163 -K3N C19 H30 SINGLE n 1.089 0.0100 0.981 0.0163 -K3N C19 H31 SINGLE n 1.089 0.0100 0.981 0.0163 -K3N C20 H32 SINGLE n 1.089 0.0100 0.981 0.0163 -K3N C20 H33 SINGLE n 1.089 0.0100 0.981 0.0163 -K3N C21 H34 SINGLE n 1.089 0.0100 0.981 0.0163 -K3N C21 H35 SINGLE n 1.089 0.0100 0.981 0.0163 -K3N C22 H36 SINGLE n 1.089 0.0100 0.981 0.0160 -K3N C22 H37 SINGLE n 1.089 0.0100 0.981 0.0160 -K3N C24 H38 SINGLE n 1.089 0.0100 0.989 0.0117 -K3N N1 H39 SINGLE n 1.016 0.0100 0.872 0.0200 +K3N C20 C21 SINGLE n 1.523 0.0122 1.523 0.0122 +K3N C21 C22 SINGLE n 1.499 0.0200 1.499 0.0200 +K3N C19 C20 SINGLE n 1.523 0.0122 1.523 0.0122 +K3N C16 C22 SINGLE n 1.534 0.0200 1.534 0.0200 +K3N C23 O3 DOUBLE n 1.220 0.0100 1.220 0.0100 +K3N C18 C19 SINGLE n 1.523 0.0122 1.523 0.0122 +K3N C16 N3 SINGLE n 1.483 0.0100 1.483 0.0100 +K3N C16 C17 SINGLE n 1.534 0.0200 1.534 0.0200 +K3N C17 C18 SINGLE n 1.499 0.0200 1.499 0.0200 +K3N C23 N3 SINGLE n 1.362 0.0200 1.362 0.0200 +K3N C23 C24 SINGLE n 1.519 0.0109 1.519 0.0109 +K3N N2 N3 SINGLE n 1.364 0.0177 1.364 0.0177 +K3N C1 C2 SINGLE n 1.513 0.0200 1.513 0.0200 +K3N C25 C24 SINGLE n 1.528 0.0100 1.528 0.0100 +K3N C26 C25 SINGLE n 1.522 0.0173 1.522 0.0173 +K3N C29 C24 SINGLE n 1.544 0.0160 1.544 0.0160 +K3N C15 N2 DOUBLE n 1.286 0.0100 1.286 0.0100 +K3N C3 C4 SINGLE n 1.521 0.0200 1.521 0.0200 +K3N C2 C3 SINGLE n 1.519 0.0200 1.519 0.0200 +K3N C4 N1 SINGLE n 1.458 0.0121 1.458 0.0121 +K3N C27 C26 SINGLE n 1.517 0.0200 1.517 0.0200 +K3N C5 N1 SINGLE n 1.345 0.0141 1.345 0.0141 +K3N C29 C15 SINGLE n 1.512 0.0170 1.512 0.0170 +K3N C13 C15 SINGLE n 1.489 0.0100 1.489 0.0100 +K3N C29 C28 SINGLE n 1.535 0.0153 1.535 0.0153 +K3N C28 C27 SINGLE n 1.522 0.0173 1.522 0.0173 +K3N C13 C14 SINGLE y 1.392 0.0100 1.392 0.0100 +K3N C8 C14 DOUBLE y 1.388 0.0100 1.388 0.0100 +K3N C13 C12 DOUBLE y 1.387 0.0100 1.387 0.0100 +K3N C5 C6 SINGLE n 1.452 0.0108 1.452 0.0108 +K3N C5 O1 DOUBLE n 1.225 0.0200 1.225 0.0200 +K3N C6 C7 TRIPLE n 1.195 0.0100 1.195 0.0100 +K3N C7 C8 SINGLE n 1.433 0.0177 1.433 0.0177 +K3N C8 C9 SINGLE y 1.404 0.0117 1.404 0.0117 +K3N C11 C12 SINGLE y 1.382 0.0101 1.382 0.0101 +K3N C9 C11 DOUBLE y 1.389 0.0100 1.389 0.0100 +K3N C9 O2 SINGLE n 1.365 0.0100 1.365 0.0100 +K3N C10 O2 SINGLE n 1.424 0.0142 1.424 0.0142 +K3N C29 H1 SINGLE n 1.092 0.0100 0.991 0.0164 +K3N C28 H2 SINGLE n 1.092 0.0100 0.979 0.0172 +K3N C28 H3 SINGLE n 1.092 0.0100 0.979 0.0172 +K3N C27 H4 SINGLE n 1.092 0.0100 0.988 0.0200 +K3N C27 H5 SINGLE n 1.092 0.0100 0.988 0.0200 +K3N C26 H6 SINGLE n 1.092 0.0100 0.988 0.0200 +K3N C26 H7 SINGLE n 1.092 0.0100 0.988 0.0200 +K3N C25 H8 SINGLE n 1.092 0.0100 0.971 0.0100 +K3N C25 H9 SINGLE n 1.092 0.0100 0.971 0.0100 +K3N C1 H10 SINGLE n 1.092 0.0100 0.976 0.0140 +K3N C1 H11 SINGLE n 1.092 0.0100 0.976 0.0140 +K3N C1 H12 SINGLE n 1.092 0.0100 0.976 0.0140 +K3N C2 H13 SINGLE n 1.092 0.0100 0.981 0.0155 +K3N C2 H14 SINGLE n 1.092 0.0100 0.981 0.0155 +K3N C10 H15 SINGLE n 1.092 0.0100 0.971 0.0159 +K3N C10 H16 SINGLE n 1.092 0.0100 0.971 0.0159 +K3N C10 H17 SINGLE n 1.092 0.0100 0.971 0.0159 +K3N C3 H18 SINGLE n 1.092 0.0100 0.982 0.0161 +K3N C3 H19 SINGLE n 1.092 0.0100 0.982 0.0161 +K3N C4 H20 SINGLE n 1.092 0.0100 0.979 0.0175 +K3N C4 H21 SINGLE n 1.092 0.0100 0.979 0.0175 +K3N C11 H22 SINGLE n 1.085 0.0150 0.942 0.0176 +K3N C16 H23 SINGLE n 1.092 0.0100 0.993 0.0149 +K3N C12 H24 SINGLE n 1.085 0.0150 0.939 0.0103 +K3N C14 H25 SINGLE n 1.085 0.0150 0.945 0.0181 +K3N C17 H26 SINGLE n 1.092 0.0100 0.981 0.0141 +K3N C17 H27 SINGLE n 1.092 0.0100 0.981 0.0141 +K3N C18 H28 SINGLE n 1.092 0.0100 0.982 0.0163 +K3N C18 H29 SINGLE n 1.092 0.0100 0.982 0.0163 +K3N C19 H30 SINGLE n 1.092 0.0100 0.982 0.0163 +K3N C19 H31 SINGLE n 1.092 0.0100 0.982 0.0163 +K3N C20 H32 SINGLE n 1.092 0.0100 0.982 0.0163 +K3N C20 H33 SINGLE n 1.092 0.0100 0.982 0.0163 +K3N C21 H34 SINGLE n 1.092 0.0100 0.982 0.0163 +K3N C21 H35 SINGLE n 1.092 0.0100 0.982 0.0163 +K3N C22 H36 SINGLE n 1.092 0.0100 0.981 0.0141 +K3N C22 H37 SINGLE n 1.092 0.0100 0.981 0.0141 +K3N C24 H38 SINGLE n 1.092 0.0100 0.988 0.0100 +K3N N1 H39 SINGLE n 1.013 0.0120 0.871 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -189,151 +269,152 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -K3N C24 C29 C15 110.086 2.10 -K3N C24 C29 C28 110.462 1.50 -K3N C24 C29 H1 107.823 1.88 -K3N C15 C29 C28 110.883 2.77 -K3N C15 C29 H1 107.441 1.66 -K3N C28 C29 H1 107.520 1.50 -K3N C29 C28 C27 113.106 2.04 -K3N C29 C28 H2 108.964 1.50 -K3N C29 C28 H3 108.964 1.50 -K3N C27 C28 H2 109.389 1.50 -K3N C27 C28 H3 109.389 1.50 -K3N H2 C28 H3 107.932 1.50 -K3N C26 C27 C28 110.986 1.50 -K3N C26 C27 H4 109.451 1.50 -K3N C26 C27 H5 109.451 1.50 -K3N C28 C27 H4 109.434 1.50 -K3N C28 C27 H5 109.434 1.50 -K3N H4 C27 H5 107.981 1.50 -K3N C25 C26 C27 110.986 1.50 -K3N C25 C26 H6 109.434 1.50 -K3N C25 C26 H7 109.434 1.50 -K3N C27 C26 H6 109.451 1.50 -K3N C27 C26 H7 109.451 1.50 -K3N H6 C26 H7 107.981 1.50 -K3N C24 C25 C26 111.811 1.50 -K3N C24 C25 H8 109.227 1.50 -K3N C24 C25 H9 109.227 1.50 -K3N C26 C25 H8 109.389 1.50 -K3N C26 C25 H9 109.389 1.50 -K3N H8 C25 H9 107.932 1.50 -K3N O3 C23 N3 120.744 1.61 -K3N O3 C23 C24 121.875 1.84 -K3N N3 C23 C24 117.381 1.50 -K3N N1 C5 C6 116.359 3.00 -K3N N1 C5 O1 124.164 1.50 -K3N C6 C5 O1 119.477 3.00 -K3N C5 C6 C7 176.276 2.23 -K3N C2 C1 H10 109.554 1.50 -K3N C2 C1 H11 109.554 1.50 -K3N C2 C1 H12 109.554 1.50 -K3N H10 C1 H11 109.380 1.50 -K3N H10 C1 H12 109.380 1.50 -K3N H11 C1 H12 109.380 1.50 -K3N C6 C7 C8 176.823 1.86 -K3N C14 C8 C7 120.422 1.50 -K3N C14 C8 C9 119.680 1.50 -K3N C7 C8 C9 119.899 1.50 -K3N C8 C9 C11 119.916 1.50 -K3N C8 C9 O2 115.994 1.50 -K3N C11 C9 O2 124.090 1.50 -K3N C1 C2 C3 112.927 1.64 -K3N C1 C2 H13 108.918 1.50 -K3N C1 C2 H14 108.918 1.50 -K3N C3 C2 H13 108.966 1.50 -K3N C3 C2 H14 108.966 1.50 -K3N H13 C2 H14 107.763 1.50 -K3N O2 C10 H15 109.428 1.50 -K3N O2 C10 H16 109.428 1.50 -K3N O2 C10 H17 109.428 1.50 -K3N H15 C10 H16 109.509 1.50 -K3N H15 C10 H17 109.509 1.50 -K3N H16 C10 H17 109.509 1.50 -K3N C4 C3 C2 112.919 1.70 -K3N C4 C3 H18 108.956 1.50 -K3N C4 C3 H19 108.956 1.50 -K3N C2 C3 H18 109.463 1.50 -K3N C2 C3 H19 109.463 1.50 -K3N H18 C3 H19 107.927 1.57 -K3N C3 C4 N1 112.624 1.50 -K3N C3 C4 H20 109.197 1.51 -K3N C3 C4 H21 109.197 1.51 -K3N N1 C4 H20 108.979 1.50 -K3N N1 C4 H21 108.979 1.50 -K3N H20 C4 H21 107.877 1.50 -K3N C12 C11 C9 120.181 1.50 -K3N C12 C11 H22 119.909 1.50 -K3N C9 C11 H22 119.910 1.50 -K3N C15 C13 C14 120.372 3.00 -K3N C15 C13 C12 120.372 3.00 -K3N C14 C13 C12 119.255 1.50 -K3N C22 C16 N3 111.875 1.74 -K3N C22 C16 C17 113.597 2.17 -K3N C22 C16 H23 106.166 1.50 -K3N N3 C16 C17 111.875 1.74 -K3N N3 C16 H23 107.713 1.50 -K3N C17 C16 H23 106.166 1.50 -K3N C13 C12 C11 120.641 1.50 -K3N C13 C12 H24 119.775 1.50 -K3N C11 C12 H24 119.584 1.50 -K3N C13 C14 C8 120.326 1.50 -K3N C13 C14 H25 119.775 1.50 -K3N C8 C14 H25 119.898 1.50 -K3N N2 C15 C29 124.358 3.00 -K3N N2 C15 C13 116.871 1.50 -K3N C29 C15 C13 118.770 1.50 -K3N C16 C17 C18 114.477 2.22 -K3N C16 C17 H26 108.692 1.50 -K3N C16 C17 H27 108.692 1.50 -K3N C18 C17 H26 108.621 1.50 -K3N C18 C17 H27 108.621 1.50 -K3N H26 C17 H27 107.625 1.50 -K3N C19 C18 C17 114.183 2.57 -K3N C19 C18 H28 108.698 1.50 -K3N C19 C18 H29 108.698 1.50 -K3N C17 C18 H28 108.484 1.50 -K3N C17 C18 H29 108.484 1.50 -K3N H28 C18 H29 107.646 1.50 -K3N C20 C19 C18 114.243 1.69 -K3N C20 C19 H30 108.698 1.50 -K3N C20 C19 H31 108.698 1.50 -K3N C18 C19 H30 108.698 1.50 -K3N C18 C19 H31 108.698 1.50 -K3N H30 C19 H31 107.646 1.50 -K3N C21 C20 C19 114.243 1.69 -K3N C21 C20 H32 108.698 1.50 -K3N C21 C20 H33 108.698 1.50 -K3N C19 C20 H32 108.698 1.50 -K3N C19 C20 H33 108.698 1.50 -K3N H32 C20 H33 107.646 1.50 -K3N C20 C21 C22 114.183 2.57 -K3N C20 C21 H34 108.698 1.50 -K3N C20 C21 H35 108.698 1.50 -K3N C22 C21 H34 108.484 1.50 -K3N C22 C21 H35 108.484 1.50 -K3N H34 C21 H35 107.646 1.50 -K3N C21 C22 C16 114.477 2.22 -K3N C21 C22 H36 108.621 1.50 -K3N C21 C22 H37 108.621 1.50 -K3N C16 C22 H36 108.692 1.50 -K3N C16 C22 H37 108.692 1.50 -K3N H36 C22 H37 107.625 1.50 -K3N C23 C24 C25 109.626 1.50 -K3N C23 C24 C29 110.086 2.10 -K3N C23 C24 H38 107.973 1.50 -K3N C25 C24 C29 110.915 2.30 -K3N C25 C24 H38 107.274 1.50 -K3N C29 C24 H38 107.113 1.50 -K3N C4 N1 C5 122.164 1.50 -K3N C4 N1 H39 118.636 1.90 -K3N C5 N1 H39 119.200 1.94 -K3N N3 N2 C15 116.138 2.00 -K3N C16 N3 C23 119.603 1.66 -K3N C16 N3 N2 115.714 1.50 -K3N C23 N3 N2 124.684 2.47 -K3N C9 O2 C10 118.009 1.50 +K3N C24 C29 C15 109.988 3.00 +K3N C24 C29 C28 110.581 1.50 +K3N C24 C29 H1 107.842 2.66 +K3N C15 C29 C28 110.958 3.00 +K3N C15 C29 H1 107.560 3.00 +K3N C28 C29 H1 107.672 2.40 +K3N C29 C28 C27 113.264 3.00 +K3N C29 C28 H2 108.972 1.50 +K3N C29 C28 H3 108.972 1.50 +K3N C27 C28 H2 109.342 1.50 +K3N C27 C28 H3 109.342 1.50 +K3N H2 C28 H3 107.922 1.50 +K3N C26 C27 C28 111.246 1.84 +K3N C26 C27 H4 109.394 1.50 +K3N C26 C27 H5 109.394 1.50 +K3N C28 C27 H4 109.343 1.50 +K3N C28 C27 H5 109.343 1.50 +K3N H4 C27 H5 108.011 1.50 +K3N C25 C26 C27 111.246 1.84 +K3N C25 C26 H6 109.343 1.50 +K3N C25 C26 H7 109.343 1.50 +K3N C27 C26 H6 109.394 1.50 +K3N C27 C26 H7 109.394 1.50 +K3N H6 C26 H7 108.011 1.50 +K3N C24 C25 C26 111.544 1.50 +K3N C24 C25 H8 109.257 1.50 +K3N C24 C25 H9 109.257 1.50 +K3N C26 C25 H8 109.342 1.50 +K3N C26 C25 H9 109.342 1.50 +K3N H8 C25 H9 107.922 1.50 +K3N O3 C23 N3 120.997 2.87 +K3N O3 C23 C24 121.692 3.00 +K3N N3 C23 C24 117.311 2.21 +K3N N1 C5 C6 116.494 3.00 +K3N N1 C5 O1 123.954 1.50 +K3N C6 C5 O1 119.553 1.50 +K3N C5 C6 C7 180.000 3.00 +K3N C2 C1 H10 109.544 1.50 +K3N C2 C1 H11 109.544 1.50 +K3N C2 C1 H12 109.544 1.50 +K3N H10 C1 H11 109.381 1.50 +K3N H10 C1 H12 109.381 1.50 +K3N H11 C1 H12 109.381 1.50 +K3N C6 C7 C8 180.000 3.00 +K3N C14 C8 C7 120.281 1.67 +K3N C14 C8 C9 119.816 1.50 +K3N C7 C8 C9 119.904 2.50 +K3N C8 C9 C11 119.827 1.50 +K3N C8 C9 O2 116.060 1.83 +K3N C11 C9 O2 124.113 1.50 +K3N C1 C2 C3 113.049 3.00 +K3N C1 C2 H13 108.861 1.94 +K3N C1 C2 H14 108.861 1.94 +K3N C3 C2 H13 108.940 1.50 +K3N C3 C2 H14 108.940 1.50 +K3N H13 C2 H14 107.740 2.11 +K3N O2 C10 H15 109.437 1.50 +K3N O2 C10 H16 109.437 1.50 +K3N O2 C10 H17 109.437 1.50 +K3N H15 C10 H16 109.501 1.55 +K3N H15 C10 H17 109.501 1.55 +K3N H16 C10 H17 109.501 1.55 +K3N C4 C3 C2 113.200 3.00 +K3N C4 C3 H18 108.991 1.50 +K3N C4 C3 H19 108.991 1.50 +K3N C2 C3 H18 109.425 1.50 +K3N C2 C3 H19 109.425 1.50 +K3N H18 C3 H19 107.958 2.23 +K3N C3 C4 N1 112.594 1.78 +K3N C3 C4 H20 109.172 2.35 +K3N C3 C4 H21 109.172 2.35 +K3N N1 C4 H20 108.989 1.50 +K3N N1 C4 H21 108.989 1.50 +K3N H20 C4 H21 107.932 1.94 +K3N C12 C11 C9 120.178 1.50 +K3N C12 C11 H22 119.915 1.50 +K3N C9 C11 H22 119.907 1.50 +K3N C15 C13 C14 120.370 3.00 +K3N C15 C13 C12 120.370 3.00 +K3N C14 C13 C12 119.260 1.50 +K3N C22 C16 N3 111.899 3.00 +K3N C22 C16 C17 117.213 3.00 +K3N C22 C16 H23 104.533 3.00 +K3N N3 C16 C17 111.899 3.00 +K3N N3 C16 H23 107.625 1.76 +K3N C17 C16 H23 104.533 3.00 +K3N C13 C12 C11 120.601 1.50 +K3N C13 C12 H24 119.855 1.50 +K3N C11 C12 H24 119.544 1.50 +K3N C13 C14 C8 120.317 1.50 +K3N C13 C14 H25 119.807 1.50 +K3N C8 C14 H25 119.876 1.50 +K3N N2 C15 C29 124.725 3.00 +K3N N2 C15 C13 117.213 2.55 +K3N C29 C15 C13 118.063 3.00 +K3N C16 C17 C18 118.052 3.00 +K3N C16 C17 H26 108.389 1.50 +K3N C16 C17 H27 108.389 1.50 +K3N C18 C17 H26 107.788 1.50 +K3N C18 C17 H27 107.788 1.50 +K3N H26 C17 H27 107.169 1.50 +K3N C19 C18 C17 118.509 3.00 +K3N C19 C18 H28 108.648 1.50 +K3N C19 C18 H29 108.648 1.50 +K3N C17 C18 H28 107.656 2.18 +K3N C17 C18 H29 107.656 2.18 +K3N H28 C18 H29 107.566 1.82 +K3N C20 C19 C18 114.444 3.00 +K3N C20 C19 H30 108.648 1.50 +K3N C20 C19 H31 108.648 1.50 +K3N C18 C19 H30 108.648 1.50 +K3N C18 C19 H31 108.648 1.50 +K3N H30 C19 H31 107.566 1.82 +K3N C21 C20 C19 114.444 3.00 +K3N C21 C20 H32 108.648 1.50 +K3N C21 C20 H33 108.648 1.50 +K3N C19 C20 H32 108.648 1.50 +K3N C19 C20 H33 108.648 1.50 +K3N H32 C20 H33 107.566 1.82 +K3N C20 C21 C22 118.509 3.00 +K3N C20 C21 H34 108.648 1.50 +K3N C20 C21 H35 108.648 1.50 +K3N C22 C21 H34 107.656 2.18 +K3N C22 C21 H35 107.656 2.18 +K3N H34 C21 H35 107.566 1.82 +K3N C21 C22 C16 118.052 3.00 +K3N C21 C22 H36 107.788 1.50 +K3N C21 C22 H37 107.788 1.50 +K3N C16 C22 H36 108.389 1.50 +K3N C16 C22 H37 108.389 1.50 +K3N H36 C22 H37 107.169 1.50 +K3N C23 C24 C25 110.483 2.10 +K3N C23 C24 C29 111.734 1.50 +K3N C23 C24 H38 107.675 2.21 +K3N C25 C24 C29 111.392 2.98 +K3N C25 C24 H38 107.159 2.23 +K3N C29 C24 H38 107.435 1.50 +K3N C4 N1 C5 122.441 1.63 +K3N C4 N1 H39 118.532 3.00 +K3N C5 N1 H39 119.026 3.00 +K3N N3 N2 C15 116.224 3.00 +K3N C16 N3 C23 119.916 3.00 +K3N C16 N3 N2 115.739 1.58 +K3N C23 N3 N2 124.345 3.00 +K3N C9 O2 C10 117.934 2.75 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -344,42 +425,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -K3N sp3_sp3_136 C27 C28 C29 C24 180.000 10.0 3 -K3N sp2_sp3_19 N2 C15 C29 C24 0.000 10.0 6 -K3N sp3_sp3_1 C23 C24 C29 C15 60.000 10.0 3 -K3N const_24 C7 C8 C9 O2 0.000 10.0 2 -K3N const_sp2_sp2_2 C13 C14 C8 C7 180.000 5.0 2 -K3N const_18 C12 C11 C9 O2 180.000 10.0 2 -K3N sp2_sp2_17 C8 C9 O2 C10 180.000 5.0 2 -K3N sp3_sp3_127 C1 C2 C3 C4 180.000 10.0 3 -K3N sp3_sp3_146 H15 C10 O2 C9 -60.000 10.0 3 -K3N sp3_sp3_118 C2 C3 C4 N1 180.000 10.0 3 -K3N sp2_sp3_14 C5 N1 C4 C3 120.000 10.0 6 -K3N const_13 C9 C11 C12 C13 0.000 10.0 2 -K3N const_10 C11 C12 C13 C15 180.000 10.0 2 -K3N const_sp2_sp2_7 C15 C13 C14 C8 180.000 5.0 2 -K3N sp2_sp2_14 C14 C13 C15 N2 0.000 5.0 2 -K3N sp3_sp3_91 C22 C16 C17 C18 180.000 10.0 3 -K3N sp3_sp3_76 C17 C16 C22 C21 60.000 10.0 3 -K3N sp2_sp3_8 C23 N3 C16 C22 -90.000 10.0 6 -K3N sp3_sp3_37 C26 C27 C28 C29 60.000 10.0 3 -K3N sp2_sp2_7 C29 C15 N2 N3 0.000 5.0 2 -K3N sp3_sp3_100 C16 C17 C18 C19 180.000 10.0 3 -K3N sp3_sp3_82 C17 C18 C19 C20 180.000 10.0 3 -K3N sp3_sp3_64 C18 C19 C20 C21 180.000 10.0 3 -K3N sp3_sp3_46 C19 C20 C21 C22 180.000 10.0 3 -K3N sp3_sp3_55 C20 C21 C22 C16 180.000 10.0 3 -K3N sp3_sp3_28 C25 C26 C27 C28 -60.000 10.0 3 -K3N sp2_sp2_6 C15 N2 N3 C16 180.000 5.0 2 -K3N sp3_sp3_19 C24 C25 C26 C27 60.000 10.0 3 -K3N sp3_sp3_13 C23 C24 C25 C26 180.000 10.0 3 -K3N sp2_sp3_5 O3 C23 C24 C25 -60.000 10.0 6 -K3N sp2_sp2_4 O3 C23 N3 C16 0.000 5.0 2 -K3N sp2_sp2_9 C6 C5 N1 C4 180.000 5.0 2 -K3N other_tor_1 C7 C6 C5 N1 90.000 10.0 1 -K3N other_tor_3 C5 C6 C7 C8 180.000 10.0 1 -K3N sp3_sp3_109 H10 C1 C2 C3 180.000 10.0 3 -K3N other_tor_4 C6 C7 C8 C14 90.000 10.0 1 +K3N sp3_sp3_1 C27 C28 C29 C24 180.000 10.0 3 +K3N sp2_sp3_1 N2 C15 C29 C24 0.000 20.0 6 +K3N sp3_sp3_2 C23 C24 C29 C15 60.000 10.0 3 +K3N const_0 C7 C8 C9 O2 0.000 0.0 1 +K3N const_1 C13 C14 C8 C7 180.000 0.0 1 +K3N const_2 C12 C11 C9 O2 180.000 0.0 1 +K3N sp2_sp2_1 C8 C9 O2 C10 180.000 5.0 2 +K3N sp3_sp3_3 C1 C2 C3 C4 180.000 10.0 3 +K3N sp2_sp3_2 H15 C10 O2 C9 -60.000 20.0 3 +K3N sp3_sp3_4 C2 C3 C4 N1 180.000 10.0 3 +K3N sp2_sp3_3 C5 N1 C4 C3 120.000 20.0 6 +K3N const_3 C9 C11 C12 C13 0.000 0.0 1 +K3N const_4 C11 C12 C13 C15 180.000 0.0 1 +K3N const_5 C15 C13 C14 C8 180.000 0.0 1 +K3N sp2_sp2_2 C14 C13 C15 N2 0.000 5.0 2 +K3N sp3_sp3_5 C22 C16 C17 C18 180.000 10.0 3 +K3N sp3_sp3_6 C17 C16 C22 C21 60.000 10.0 3 +K3N sp2_sp3_4 C23 N3 C16 C22 -90.000 20.0 6 +K3N sp3_sp3_7 C26 C27 C28 C29 60.000 10.0 3 +K3N sp2_sp2_3 C29 C15 N2 N3 0.000 5.0 1 +K3N sp3_sp3_8 C16 C17 C18 C19 180.000 10.0 3 +K3N sp3_sp3_9 C17 C18 C19 C20 180.000 10.0 3 +K3N sp3_sp3_10 C18 C19 C20 C21 180.000 10.0 3 +K3N sp3_sp3_11 C19 C20 C21 C22 180.000 10.0 3 +K3N sp3_sp3_12 C20 C21 C22 C16 180.000 10.0 3 +K3N sp3_sp3_13 C25 C26 C27 C28 -60.000 10.0 3 +K3N sp2_sp2_4 C15 N2 N3 C16 180.000 5.0 1 +K3N sp3_sp3_14 C24 C25 C26 C27 60.000 10.0 3 +K3N sp3_sp3_15 C23 C24 C25 C26 180.000 10.0 3 +K3N sp2_sp3_5 O3 C23 C24 C25 -60.000 20.0 6 +K3N sp2_sp2_5 O3 C23 N3 C16 0.000 5.0 1 +K3N sp2_sp2_6 C6 C5 N1 C4 180.000 5.0 2 +K3N sp3_sp3_16 H10 C1 C2 C3 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -388,64 +467,91 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -K3N chir_1 C29 C15 C24 C28 positive -K3N chir_2 C16 N3 C22 C17 both -K3N chir_3 C24 C23 C29 C25 negative +K3N chir_1 C29 C15 C24 C28 positive +K3N chir_2 C24 C23 C29 C25 negative +K3N chir_3 C16 N3 C22 C17 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -K3N plan-1 C11 0.020 -K3N plan-1 C12 0.020 -K3N plan-1 C13 0.020 -K3N plan-1 C14 0.020 -K3N plan-1 C15 0.020 -K3N plan-1 C7 0.020 -K3N plan-1 C8 0.020 -K3N plan-1 C9 0.020 -K3N plan-1 H22 0.020 -K3N plan-1 H24 0.020 -K3N plan-1 H25 0.020 -K3N plan-1 O2 0.020 -K3N plan-2 C23 0.020 -K3N plan-2 C24 0.020 -K3N plan-2 N3 0.020 -K3N plan-2 O3 0.020 -K3N plan-3 C5 0.020 -K3N plan-3 C6 0.020 -K3N plan-3 N1 0.020 -K3N plan-3 O1 0.020 -K3N plan-4 C13 0.020 -K3N plan-4 C15 0.020 -K3N plan-4 C29 0.020 -K3N plan-4 N2 0.020 -K3N plan-5 C4 0.020 -K3N plan-5 C5 0.020 -K3N plan-5 H39 0.020 -K3N plan-5 N1 0.020 -K3N plan-6 C16 0.020 -K3N plan-6 C23 0.020 -K3N plan-6 N2 0.020 -K3N plan-6 N3 0.020 +K3N plan-1 C11 0.020 +K3N plan-1 C12 0.020 +K3N plan-1 C13 0.020 +K3N plan-1 C14 0.020 +K3N plan-1 C15 0.020 +K3N plan-1 C7 0.020 +K3N plan-1 C8 0.020 +K3N plan-1 C9 0.020 +K3N plan-1 H22 0.020 +K3N plan-1 H24 0.020 +K3N plan-1 H25 0.020 +K3N plan-1 O2 0.020 +K3N plan-2 C23 0.020 +K3N plan-2 C24 0.020 +K3N plan-2 N3 0.020 +K3N plan-2 O3 0.020 +K3N plan-3 C5 0.020 +K3N plan-3 C6 0.020 +K3N plan-3 N1 0.020 +K3N plan-3 O1 0.020 +K3N plan-4 C13 0.020 +K3N plan-4 C15 0.020 +K3N plan-4 C29 0.020 +K3N plan-4 N2 0.020 +K3N plan-5 C4 0.020 +K3N plan-5 C5 0.020 +K3N plan-5 H39 0.020 +K3N plan-5 N1 0.020 +K3N plan-6 C16 0.020 +K3N plan-6 C23 0.020 +K3N plan-6 N2 0.020 +K3N plan-6 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +K3N ring-1 C29 NO +K3N ring-1 C28 NO +K3N ring-1 C27 NO +K3N ring-1 C26 NO +K3N ring-1 C25 NO +K3N ring-1 C24 NO +K3N ring-2 C29 NO +K3N ring-2 C23 NO +K3N ring-2 C15 NO +K3N ring-2 C24 NO +K3N ring-2 N2 NO +K3N ring-2 N3 NO +K3N ring-3 C8 YES +K3N ring-3 C9 YES +K3N ring-3 C11 YES +K3N ring-3 C13 YES +K3N ring-3 C12 YES +K3N ring-3 C14 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -K3N InChI InChI 1.03 InChI=1S/C29H39N3O3/c1-3-4-19-30-27(33)18-16-21-20-22(15-17-26(21)35-2)28-24-13-9-10-14-25(24)29(34)32(31-28)23-11-7-5-6-8-12-23/h15,17,20,23-25H,3-14,19H2,1-2H3,(H,30,33)/t24-,25+/m0/s1 -K3N InChIKey InChI 1.03 QLHBWGPAEHWNOH-LOSJGSFVSA-N -K3N SMILES_CANONICAL CACTVS 3.385 CCCCNC(=O)C#Cc1cc(ccc1OC)C2=NN(C3CCCCCC3)C(=O)[C@@H]4CCCC[C@H]24 -K3N SMILES CACTVS 3.385 CCCCNC(=O)C#Cc1cc(ccc1OC)C2=NN(C3CCCCCC3)C(=O)[CH]4CCCC[CH]24 -K3N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CCCCNC(=O)C#Cc1cc(ccc1OC)C2=NN(C(=O)[C@H]3[C@@H]2CCCC3)C4CCCCCC4 -K3N SMILES "OpenEye OEToolkits" 2.0.7 CCCCNC(=O)C#Cc1cc(ccc1OC)C2=NN(C(=O)C3C2CCCC3)C4CCCCCC4 +K3N InChI InChI 1.03 "InChI=1S/C29H39N3O3/c1-3-4-19-30-27(33)18-16-21-20-22(15-17-26(21)35-2)28-24-13-9-10-14-25(24)29(34)32(31-28)23-11-7-5-6-8-12-23/h15,17,20,23-25H,3-14,19H2,1-2H3,(H,30,33)/t24-,25+/m0/s1" +K3N InChIKey InChI 1.03 QLHBWGPAEHWNOH-LOSJGSFVSA-N +K3N SMILES_CANONICAL CACTVS 3.385 "CCCCNC(=O)C#Cc1cc(ccc1OC)C2=NN(C3CCCCCC3)C(=O)[C@@H]4CCCC[C@H]24" +K3N SMILES CACTVS 3.385 "CCCCNC(=O)C#Cc1cc(ccc1OC)C2=NN(C3CCCCCC3)C(=O)[CH]4CCCC[CH]24" +K3N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCNC(=O)C#Cc1cc(ccc1OC)C2=NN(C(=O)[C@H]3[C@@H]2CCCC3)C4CCCCCC4" +K3N SMILES "OpenEye OEToolkits" 2.0.7 "CCCCNC(=O)C#Cc1cc(ccc1OC)C2=NN(C(=O)C3C2CCCC3)C4CCCCCC4" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -K3N acedrg 243 "dictionary generator" -K3N acedrg_database 11 "data source" -K3N rdkit 2017.03.2 "Chemoinformatics tool" -K3N refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +K3N acedrg 326 "dictionary generator" +K3N acedrg_database 12 "data source" +K3N rdkit 2023.03.3 "Chemoinformatics tool" +K3N servalcat 0.4.120 'optimization tool' diff --git a/k/K3W.cif b/k/K3W.cif index d9bbec4ec..4d244b509 100644 --- a/k/K3W.cif +++ b/k/K3W.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,160 +7,231 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -K3W K3W 3-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(3-methoxyphenyl)prop-2-ynamide NON-POLYMER 64 35 . -# +K3W K3W "3-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(3-methoxyphenyl)prop-2-ynamide" NON-POLYMER 64 35 . + data_comp_K3W -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -K3W C1 C CH3 0 22.514 18.498 -4.416 -K3W C10 C CR6 0 27.762 13.219 -2.382 -K3W C11 C CR6 0 27.564 12.917 -1.014 -K3W C12 C CH3 0 29.126 13.460 0.720 -K3W C13 C CR16 0 26.923 11.735 -0.659 -K3W C14 C CR16 0 26.479 10.858 -1.636 -K3W C15 C CR6 0 26.665 11.140 -2.986 -K3W C16 C CR16 0 27.310 12.324 -3.355 -K3W C17 C CR6 0 26.184 10.189 -4.029 -K3W C18 C CH1 0 24.463 10.489 -7.174 -K3W C19 C CH3 0 25.164 11.645 -7.861 -K3W C2 C CR6 0 24.416 17.072 -4.647 -K3W C20 C CH3 0 23.134 10.904 -6.565 -K3W C21 C CR6 0 25.954 8.644 -6.328 -K3W C22 C CH1 0 26.916 8.173 -5.264 -K3W C23 C CH2 0 27.120 6.653 -5.216 -K3W C24 C CR16 0 25.972 5.957 -4.572 -K3W C25 C CR16 0 25.161 6.535 -3.710 -K3W C26 C CH2 0 25.264 7.965 -3.298 -K3W C27 C CH1 0 26.472 8.708 -3.884 -K3W C28 C CR16 0 25.639 17.426 -4.088 -K3W C3 C CR16 0 24.359 16.425 -5.877 -K3W C4 C CR16 0 25.538 16.136 -6.541 -K3W C5 C CR16 0 26.766 16.482 -5.999 -K3W C6 C CR6 0 26.815 17.130 -4.769 -K3W C7 C C 0 29.136 16.683 -3.980 -K3W C8 C CSP 0 28.875 15.480 -3.221 -K3W C9 C CSP 0 28.424 14.432 -2.774 -K3W N1 N NH1 0 28.057 17.491 -4.194 -K3W N2 N NRD6 0 25.536 10.679 -5.031 -K3W N3 N NR6 0 25.355 9.898 -6.138 -K3W O1 O O2 0 23.257 17.362 -3.983 -K3W O2 O O 0 30.284 16.924 -4.388 -K3W O3 O O2 0 28.030 13.833 -0.109 -K3W O4 O O 0 25.731 7.977 -7.326 -K3W H1 H H 0 22.254 18.380 -5.344 -K3W H2 H H 0 23.062 19.295 -4.330 -K3W H3 H H 0 21.719 18.591 -3.866 -K3W H4 H H 0 29.892 13.243 0.165 -K3W H5 H H 0 28.880 12.686 1.252 -K3W H6 H H 0 29.351 14.199 1.309 -K3W H7 H H 0 26.788 11.529 0.251 -K3W H8 H H 0 26.048 10.065 -1.381 -K3W H9 H H 0 27.440 12.523 -4.271 -K3W H10 H H 0 24.275 9.809 -7.853 -K3W H11 H H 0 26.039 11.355 -8.174 -K3W H12 H H 0 25.273 12.380 -7.232 -K3W H13 H H 0 24.632 11.944 -8.618 -K3W H14 H H 0 22.862 10.248 -5.899 -K3W H15 H H 0 22.459 10.954 -7.264 -K3W H16 H H 0 23.228 11.775 -6.142 -K3W H17 H H 0 27.796 8.574 -5.457 -K3W H18 H H 0 27.244 6.309 -6.124 -K3W H19 H H 0 27.937 6.459 -4.711 -K3W H20 H H 0 25.824 5.038 -4.804 -K3W H21 H H 0 24.458 6.015 -3.317 -K3W H22 H H 0 25.317 8.009 -2.321 -K3W H23 H H 0 24.444 8.430 -3.569 -K3W H24 H H 0 27.232 8.608 -3.261 -K3W H25 H H 0 25.672 17.864 -3.254 -K3W H26 H H 0 23.529 16.187 -6.252 -K3W H27 H H 0 25.505 15.699 -7.374 -K3W H28 H H 0 27.564 16.281 -6.460 -K3W H29 H H 0 28.133 18.322 -3.952 +K3W C1 C1 C CH3 0 8.797 -3.292 -4.688 +K3W C10 C2 C CR6 0 0.733 0.134 1.384 +K3W C11 C3 C CR6 0 0.783 0.152 2.784 +K3W C12 C4 C CH3 0 2.416 -0.094 4.692 +K3W C13 C5 C CR16 0 -0.395 0.368 3.494 +K3W C14 C6 C CR16 0 -1.591 0.558 2.825 +K3W C15 C7 C CR6 0 -1.662 0.525 1.434 +K3W C16 C8 C CR16 0 -0.472 0.330 0.727 +K3W C17 C9 C CR6 0 -2.980 0.752 0.746 +K3W C18 C10 C CH1 0 -6.380 0.426 1.992 +K3W C19 C11 C CH3 0 -7.150 1.587 2.603 +K3W C2 C12 C CR6 0 7.798 -2.094 -2.794 +K3W C20 C13 C CH3 0 -7.270 -0.610 1.321 +K3W C21 C14 C CR6 0 -5.551 1.663 -0.147 +K3W C22 C15 C CH1 0 -4.311 2.195 -0.864 +K3W C23 C16 C CH2 0 -4.502 2.596 -2.337 +K3W C24 C17 C CR16 0 -4.464 1.423 -3.265 +K3W C25 C18 C CR16 0 -3.865 0.280 -2.981 +K3W C26 C19 C CH2 0 -3.209 -0.017 -1.670 +K3W C27 C20 C CH1 0 -3.113 1.214 -0.713 +K3W C28 C21 C CR16 0 6.552 -1.723 -2.302 +K3W C3 C22 C CR16 0 8.950 -1.768 -2.081 +K3W C4 C23 C CR16 0 8.837 -1.080 -0.894 +K3W C5 C24 C CR16 0 7.601 -0.710 -0.395 +K3W C6 C25 C CR6 0 6.444 -1.038 -1.094 +K3W C7 C26 C C 0 3.928 -0.582 -1.036 +K3W C8 C27 C CSP 0 2.852 -0.298 -0.104 +K3W C9 C28 C CSP 0 1.918 -0.089 0.611 +K3W N1 N1 N NH1 0 5.206 -0.618 -0.522 +K3W N2 N2 N N20 0 -4.051 0.592 1.452 +K3W N3 N3 N NH0 0 -5.335 0.919 1.046 +K3W O1 O1 O O 0 7.664 -2.770 -3.986 +K3W O2 O2 O O 0 3.648 -0.725 -2.221 +K3W O3 O3 O O 0 2.032 -0.048 3.314 +K3W O4 O4 O O 0 -6.666 1.921 -0.582 +K3W H1 H1 H H 0 9.396 -2.565 -4.924 +K3W H2 H2 H H 0 8.497 -3.739 -5.496 +K3W H3 H3 H H 0 9.264 -3.928 -4.122 +K3W H4 H4 H H 0 2.182 0.746 5.120 +K3W H5 H5 H H 0 3.375 -0.234 4.756 +K3W H6 H6 H H 0 1.952 -0.823 5.133 +K3W H7 H7 H H 0 -0.386 0.386 4.435 +K3W H8 H8 H H 0 -2.369 0.701 3.330 +K3W H9 H9 H H 0 -0.485 0.301 -0.215 +K3W H10 H10 H H 0 -5.907 -0.034 2.736 +K3W H11 H11 H H 0 -7.753 1.254 3.290 +K3W H12 H12 H H 0 -7.664 2.040 1.913 +K3W H13 H13 H H 0 -6.524 2.214 3.002 +K3W H14 H14 H H 0 -6.715 -1.306 0.931 +K3W H15 H15 H H 0 -7.797 -0.188 0.621 +K3W H16 H16 H H 0 -7.866 -1.006 1.980 +K3W H17 H17 H H 0 -4.060 3.021 -0.380 +K3W H18 H18 H H 0 -3.787 3.227 -2.591 +K3W H19 H19 H H 0 -5.363 3.066 -2.443 +K3W H20 H20 H H 0 -4.902 1.512 -4.113 +K3W H21 H21 H H 0 -3.845 -0.405 -3.653 +K3W H22 H22 H H 0 -3.715 -0.734 -1.216 +K3W H23 H23 H H 0 -2.298 -0.357 -1.838 +K3W H24 H24 H H 0 -2.296 1.723 -0.950 +K3W H25 H25 H H 0 5.780 -1.954 -2.783 +K3W H26 H26 H H 0 9.804 -2.010 -2.404 +K3W H27 H27 H H 0 9.615 -0.859 -0.413 +K3W H28 H28 H H 0 7.544 -0.241 0.420 +K3W H29 H29 H H 0 5.234 -0.332 0.306 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +K3W C1 C(OC[6a])(H)3 +K3W C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC){1|H<1>,2|C<3>} +K3W C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +K3W C12 C(OC[6a])(H)3 +K3W C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,2|C<3>} +K3W C14 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +K3W C15 C[6a](C[6]C[6,6]N[6])(C[6a]C[6a]H)2{1|C<2>,1|C<3>,1|N<3>,2|C<4>,2|H<1>} +K3W C16 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +K3W C17 C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(N[6]N[6]){2|C<4>,4|C<3>,5|H<1>} +K3W C18 C(N[6]C[6]N[6])(CH3)2(H) +K3W C19 C(CN[6]CH)(H)3 +K3W C2 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|H<1>,1|N<3>} +K3W C20 C(CN[6]CH)(H)3 +K3W C21 C[6](C[6,6]C[6,6]C[6]H)(N[6]N[6]C)(O){1|C<4>,2|C<3>,3|H<1>} +K3W C22 C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]N[6]O)(H){1|C<4>,1|N<2>,2|C<3>,3|H<1>} +K3W C23 C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]H)(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>} +K3W C24 C[6](C[6]C[6,6]HH)(C[6]C[6]H)(H){1|C<3>,1|C<4>,3|H<1>} +K3W C25 C[6](C[6]C[6,6]HH)(C[6]C[6]H)(H){1|C<3>,1|C<4>,3|H<1>} +K3W C26 C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]H)(H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>} +K3W C27 C[6,6](C[6]C[6a]N[6])(C[6,6]C[6]2H)(C[6]C[6]HH)(H){1|N<3>,1|O<1>,3|C<3>,3|H<1>} +K3W C28 C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +K3W C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +K3W C4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|N<3>,1|O<2>} +K3W C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +K3W C6 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|H<1>,1|O<2>} +K3W C7 C(NC[6a]H)(CC)(O) +K3W C8 C(CC[6a])(CNO) +K3W C9 C(C[6a]C[6a]2)(CC) +K3W N1 N(C[6a]C[6a]2)(CCO)(H) +K3W N2 N[6](C[6]C[6,6]C[6a])(N[6]C[6]C){1|H<1>,1|O<1>,2|C<3>,2|C<4>} +K3W N3 N[6](C[6]C[6,6]O)(N[6]C[6])(CCCH){1|C<3>,1|H<1>,2|C<4>} +K3W O1 O(C[6a]C[6a]2)(CH3) +K3W O2 O(CCN) +K3W O3 O(C[6a]C[6a]2)(CH3) +K3W O4 O(C[6]C[6,6]N[6]) +K3W H1 H(CHHO) +K3W H2 H(CHHO) +K3W H3 H(CHHO) +K3W H4 H(CHHO) +K3W H5 H(CHHO) +K3W H6 H(CHHO) +K3W H7 H(C[6a]C[6a]2) +K3W H8 H(C[6a]C[6a]2) +K3W H9 H(C[6a]C[6a]2) +K3W H10 H(CN[6]CC) +K3W H11 H(CCHH) +K3W H12 H(CCHH) +K3W H13 H(CCHH) +K3W H14 H(CCHH) +K3W H15 H(CCHH) +K3W H16 H(CCHH) +K3W H17 H(C[6,6]C[6,6]C[6]2) +K3W H18 H(C[6]C[6,6]C[6]H) +K3W H19 H(C[6]C[6,6]C[6]H) +K3W H20 H(C[6]C[6]2) +K3W H21 H(C[6]C[6]2) +K3W H22 H(C[6]C[6,6]C[6]H) +K3W H23 H(C[6]C[6,6]C[6]H) +K3W H24 H(C[6,6]C[6,6]C[6]2) +K3W H25 H(C[6a]C[6a]2) +K3W H26 H(C[6a]C[6a]2) +K3W H27 H(C[6a]C[6a]2) +K3W H28 H(C[6a]C[6a]2) +K3W H29 H(NC[6a]C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -K3W C18 C19 SINGLE n 1.516 0.0148 1.516 0.0148 -K3W C21 O4 DOUBLE n 1.219 0.0100 1.219 0.0100 -K3W C18 N3 SINGLE n 1.483 0.0100 1.483 0.0100 -K3W C18 C20 SINGLE n 1.516 0.0148 1.516 0.0148 -K3W C21 N3 SINGLE n 1.361 0.0200 1.361 0.0200 -K3W C21 C22 SINGLE n 1.498 0.0142 1.498 0.0142 -K3W N2 N3 SINGLE n 1.360 0.0105 1.360 0.0105 -K3W C1 O1 SINGLE n 1.424 0.0117 1.424 0.0117 -K3W C2 O1 SINGLE n 1.366 0.0100 1.366 0.0100 -K3W C2 C3 DOUBLE y 1.386 0.0109 1.386 0.0109 -K3W C3 C4 SINGLE y 1.380 0.0102 1.380 0.0102 -K3W C22 C23 SINGLE n 1.531 0.0100 1.531 0.0100 -K3W C23 C24 SINGLE n 1.489 0.0100 1.489 0.0100 -K3W C22 C27 SINGLE n 1.540 0.0125 1.540 0.0125 -K3W C2 C28 SINGLE y 1.387 0.0100 1.387 0.0100 -K3W C4 C5 DOUBLE y 1.384 0.0100 1.384 0.0100 -K3W C17 N2 DOUBLE n 1.287 0.0100 1.287 0.0100 -K3W C28 C6 DOUBLE y 1.387 0.0100 1.387 0.0100 -K3W C5 C6 SINGLE y 1.387 0.0100 1.387 0.0100 -K3W C24 C25 DOUBLE n 1.316 0.0100 1.316 0.0100 -K3W C6 N1 SINGLE n 1.415 0.0100 1.415 0.0100 -K3W C7 N1 SINGLE n 1.362 0.0171 1.362 0.0171 -K3W C17 C27 SINGLE n 1.511 0.0174 1.511 0.0174 -K3W C15 C17 SINGLE n 1.489 0.0100 1.489 0.0100 -K3W C26 C27 SINGLE n 1.515 0.0200 1.515 0.0200 -K3W C25 C26 SINGLE n 1.489 0.0100 1.489 0.0100 -K3W C7 C8 SINGLE n 1.423 0.0100 1.423 0.0100 -K3W C7 O2 DOUBLE n 1.227 0.0100 1.227 0.0100 -K3W C15 C16 DOUBLE y 1.392 0.0100 1.392 0.0100 -K3W C10 C16 SINGLE y 1.394 0.0100 1.394 0.0100 -K3W C8 C9 TRIPLE n 1.195 0.0107 1.195 0.0107 -K3W C14 C15 SINGLE y 1.387 0.0100 1.387 0.0100 -K3W C10 C9 SINGLE n 1.434 0.0100 1.434 0.0100 -K3W C10 C11 DOUBLE y 1.409 0.0100 1.409 0.0100 -K3W C13 C14 DOUBLE y 1.382 0.0100 1.382 0.0100 -K3W C11 C13 SINGLE y 1.387 0.0100 1.387 0.0100 -K3W C11 O3 SINGLE n 1.369 0.0103 1.369 0.0103 -K3W C12 O3 SINGLE n 1.424 0.0117 1.424 0.0117 -K3W C1 H1 SINGLE n 1.089 0.0100 0.971 0.0157 -K3W C1 H2 SINGLE n 1.089 0.0100 0.971 0.0157 -K3W C1 H3 SINGLE n 1.089 0.0100 0.971 0.0157 -K3W C12 H4 SINGLE n 1.089 0.0100 0.971 0.0157 -K3W C12 H5 SINGLE n 1.089 0.0100 0.971 0.0157 -K3W C12 H6 SINGLE n 1.089 0.0100 0.971 0.0157 -K3W C13 H7 SINGLE n 1.082 0.0130 0.942 0.0170 -K3W C14 H8 SINGLE n 1.082 0.0130 0.937 0.0101 -K3W C16 H9 SINGLE n 1.082 0.0130 0.946 0.0152 -K3W C18 H10 SINGLE n 1.089 0.0100 0.981 0.0189 -K3W C19 H11 SINGLE n 1.089 0.0100 0.973 0.0146 -K3W C19 H12 SINGLE n 1.089 0.0100 0.973 0.0146 -K3W C19 H13 SINGLE n 1.089 0.0100 0.973 0.0146 -K3W C20 H14 SINGLE n 1.089 0.0100 0.973 0.0146 -K3W C20 H15 SINGLE n 1.089 0.0100 0.973 0.0146 -K3W C20 H16 SINGLE n 1.089 0.0100 0.973 0.0146 -K3W C22 H17 SINGLE n 1.089 0.0100 0.986 0.0127 -K3W C23 H18 SINGLE n 1.089 0.0100 0.980 0.0200 -K3W C23 H19 SINGLE n 1.089 0.0100 0.980 0.0200 -K3W C24 H20 SINGLE n 1.082 0.0130 0.959 0.0144 -K3W C25 H21 SINGLE n 1.082 0.0130 0.959 0.0144 -K3W C26 H22 SINGLE n 1.089 0.0100 0.980 0.0200 -K3W C26 H23 SINGLE n 1.089 0.0100 0.980 0.0200 -K3W C27 H24 SINGLE n 1.089 0.0100 0.988 0.0146 -K3W C28 H25 SINGLE n 1.082 0.0130 0.942 0.0154 -K3W C3 H26 SINGLE n 1.082 0.0130 0.942 0.0163 -K3W C4 H27 SINGLE n 1.082 0.0130 0.942 0.0141 -K3W C5 H28 SINGLE n 1.082 0.0130 0.943 0.0178 -K3W N1 H29 SINGLE n 1.016 0.0100 0.869 0.0200 +K3W C18 C19 SINGLE n 1.515 0.0100 1.515 0.0100 +K3W C21 O4 DOUBLE n 1.220 0.0100 1.220 0.0100 +K3W C18 N3 SINGLE n 1.481 0.0100 1.481 0.0100 +K3W C18 C20 SINGLE n 1.515 0.0100 1.515 0.0100 +K3W C21 N3 SINGLE n 1.362 0.0200 1.362 0.0200 +K3W C21 C22 SINGLE n 1.516 0.0115 1.516 0.0115 +K3W N2 N3 SINGLE n 1.364 0.0177 1.364 0.0177 +K3W C1 O1 SINGLE n 1.424 0.0142 1.424 0.0142 +K3W C2 O1 SINGLE n 1.368 0.0101 1.368 0.0101 +K3W C2 C3 DOUBLE y 1.385 0.0121 1.385 0.0121 +K3W C3 C4 SINGLE y 1.379 0.0110 1.379 0.0110 +K3W C22 C23 SINGLE n 1.529 0.0100 1.529 0.0100 +K3W C23 C24 SINGLE n 1.491 0.0100 1.491 0.0100 +K3W C22 C27 SINGLE n 1.539 0.0137 1.539 0.0137 +K3W C2 C28 SINGLE y 1.389 0.0100 1.389 0.0100 +K3W C4 C5 DOUBLE y 1.384 0.0100 1.384 0.0100 +K3W C17 N2 DOUBLE n 1.286 0.0100 1.286 0.0100 +K3W C28 C6 DOUBLE y 1.389 0.0102 1.389 0.0102 +K3W C5 C6 SINGLE y 1.389 0.0100 1.389 0.0100 +K3W C24 C25 DOUBLE n 1.317 0.0100 1.317 0.0100 +K3W C6 N1 SINGLE n 1.413 0.0126 1.413 0.0126 +K3W C7 N1 SINGLE n 1.360 0.0172 1.360 0.0172 +K3W C17 C27 SINGLE n 1.512 0.0170 1.512 0.0170 +K3W C15 C17 SINGLE n 1.489 0.0100 1.489 0.0100 +K3W C26 C27 SINGLE n 1.529 0.0200 1.529 0.0200 +K3W C25 C26 SINGLE n 1.491 0.0100 1.491 0.0100 +K3W C7 C8 SINGLE n 1.451 0.0105 1.451 0.0105 +K3W C7 O2 DOUBLE n 1.225 0.0200 1.225 0.0200 +K3W C15 C16 DOUBLE y 1.392 0.0100 1.392 0.0100 +K3W C10 C16 SINGLE y 1.388 0.0100 1.388 0.0100 +K3W C8 C9 TRIPLE n 1.195 0.0100 1.195 0.0100 +K3W C14 C15 SINGLE y 1.387 0.0100 1.387 0.0100 +K3W C10 C9 SINGLE n 1.433 0.0177 1.433 0.0177 +K3W C10 C11 DOUBLE y 1.404 0.0117 1.404 0.0117 +K3W C13 C14 DOUBLE y 1.382 0.0101 1.382 0.0101 +K3W C11 C13 SINGLE y 1.389 0.0100 1.389 0.0100 +K3W C11 O3 SINGLE n 1.365 0.0100 1.365 0.0100 +K3W C12 O3 SINGLE n 1.424 0.0142 1.424 0.0142 +K3W C1 H1 SINGLE n 1.092 0.0100 0.971 0.0159 +K3W C1 H2 SINGLE n 1.092 0.0100 0.971 0.0159 +K3W C1 H3 SINGLE n 1.092 0.0100 0.971 0.0159 +K3W C12 H4 SINGLE n 1.092 0.0100 0.971 0.0159 +K3W C12 H5 SINGLE n 1.092 0.0100 0.971 0.0159 +K3W C12 H6 SINGLE n 1.092 0.0100 0.971 0.0159 +K3W C13 H7 SINGLE n 1.085 0.0150 0.942 0.0176 +K3W C14 H8 SINGLE n 1.085 0.0150 0.939 0.0103 +K3W C16 H9 SINGLE n 1.085 0.0150 0.945 0.0181 +K3W C18 H10 SINGLE n 1.092 0.0100 0.993 0.0140 +K3W C19 H11 SINGLE n 1.092 0.0100 0.972 0.0148 +K3W C19 H12 SINGLE n 1.092 0.0100 0.972 0.0148 +K3W C19 H13 SINGLE n 1.092 0.0100 0.972 0.0148 +K3W C20 H14 SINGLE n 1.092 0.0100 0.972 0.0148 +K3W C20 H15 SINGLE n 1.092 0.0100 0.972 0.0148 +K3W C20 H16 SINGLE n 1.092 0.0100 0.972 0.0148 +K3W C22 H17 SINGLE n 1.092 0.0100 0.989 0.0190 +K3W C23 H18 SINGLE n 1.092 0.0100 0.987 0.0195 +K3W C23 H19 SINGLE n 1.092 0.0100 0.987 0.0195 +K3W C24 H20 SINGLE n 1.085 0.0150 0.959 0.0144 +K3W C25 H21 SINGLE n 1.085 0.0150 0.959 0.0144 +K3W C26 H22 SINGLE n 1.092 0.0100 0.987 0.0195 +K3W C26 H23 SINGLE n 1.092 0.0100 0.987 0.0195 +K3W C27 H24 SINGLE n 1.092 0.0100 0.991 0.0164 +K3W C28 H25 SINGLE n 1.085 0.0150 0.941 0.0160 +K3W C3 H26 SINGLE n 1.085 0.0150 0.945 0.0200 +K3W C4 H27 SINGLE n 1.085 0.0150 0.941 0.0137 +K3W C5 H28 SINGLE n 1.085 0.0150 0.942 0.0189 +K3W N1 H29 SINGLE n 1.013 0.0120 0.872 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -169,122 +239,123 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -K3W O1 C1 H1 109.428 1.50 -K3W O1 C1 H2 109.428 1.50 -K3W O1 C1 H3 109.428 1.50 -K3W H1 C1 H2 109.509 1.50 -K3W H1 C1 H3 109.509 1.50 -K3W H2 C1 H3 109.509 1.50 -K3W C16 C10 C9 120.422 1.50 -K3W C16 C10 C11 119.680 1.50 -K3W C9 C10 C11 119.899 1.50 -K3W C10 C11 C13 119.916 1.50 -K3W C10 C11 O3 115.994 1.50 -K3W C13 C11 O3 124.090 1.50 -K3W O3 C12 H4 109.428 1.50 -K3W O3 C12 H5 109.428 1.50 -K3W O3 C12 H6 109.428 1.50 -K3W H4 C12 H5 109.509 1.50 -K3W H4 C12 H6 109.509 1.50 -K3W H5 C12 H6 109.509 1.50 -K3W C14 C13 C11 120.181 1.50 -K3W C14 C13 H7 119.909 1.50 -K3W C11 C13 H7 119.910 1.50 -K3W C15 C14 C13 120.641 1.50 -K3W C15 C14 H8 119.775 1.50 -K3W C13 C14 H8 119.584 1.50 -K3W C17 C15 C16 120.372 3.00 -K3W C17 C15 C14 120.372 3.00 -K3W C16 C15 C14 119.255 1.50 -K3W C15 C16 C10 120.326 1.50 -K3W C15 C16 H9 119.775 1.50 -K3W C10 C16 H9 119.898 1.50 -K3W N2 C17 C27 124.358 3.00 -K3W N2 C17 C15 116.871 1.50 -K3W C27 C17 C15 118.770 1.50 -K3W C19 C18 N3 110.019 1.50 -K3W C19 C18 C20 112.347 1.50 -K3W C19 C18 H10 108.064 1.50 -K3W N3 C18 C20 110.019 1.50 -K3W N3 C18 H10 107.713 1.50 -K3W C20 C18 H10 108.064 1.50 -K3W C18 C19 H11 109.467 1.50 -K3W C18 C19 H12 109.467 1.50 -K3W C18 C19 H13 109.467 1.50 -K3W H11 C19 H12 109.406 1.50 -K3W H11 C19 H13 109.406 1.50 -K3W H12 C19 H13 109.406 1.50 -K3W O1 C2 C3 119.766 3.00 -K3W O1 C2 C28 119.797 3.00 -K3W C3 C2 C28 120.437 1.50 -K3W C18 C20 H14 109.467 1.50 -K3W C18 C20 H15 109.467 1.50 -K3W C18 C20 H16 109.467 1.50 -K3W H14 C20 H15 109.406 1.50 -K3W H14 C20 H16 109.406 1.50 -K3W H15 C20 H16 109.406 1.50 -K3W O4 C21 N3 120.744 1.61 -K3W O4 C21 C22 121.875 1.84 -K3W N3 C21 C22 117.381 1.50 -K3W C21 C22 C23 111.345 2.16 -K3W C21 C22 C27 110.086 2.10 -K3W C21 C22 H17 107.973 1.50 -K3W C23 C22 C27 110.815 2.54 -K3W C23 C22 H17 107.164 1.50 -K3W C27 C22 H17 107.113 1.50 -K3W C22 C23 C24 111.797 1.50 -K3W C22 C23 H18 109.041 1.50 -K3W C22 C23 H19 109.041 1.50 -K3W C24 C23 H18 109.278 1.50 -K3W C24 C23 H19 109.278 1.50 -K3W H18 C23 H19 107.755 1.50 -K3W C23 C24 C25 123.737 1.50 -K3W C23 C24 H20 117.389 1.98 -K3W C25 C24 H20 118.874 1.50 -K3W C24 C25 C26 123.737 1.50 -K3W C24 C25 H21 118.874 1.50 -K3W C26 C25 H21 117.389 1.98 -K3W C27 C26 C25 113.278 1.50 -K3W C27 C26 H22 108.849 1.50 -K3W C27 C26 H23 108.849 1.50 -K3W C25 C26 H22 109.278 1.50 -K3W C25 C26 H23 109.278 1.50 -K3W H22 C26 H23 107.755 1.50 -K3W C22 C27 C17 110.086 2.10 -K3W C22 C27 C26 110.815 2.54 -K3W C22 C27 H24 107.823 1.88 -K3W C17 C27 C26 110.883 2.77 -K3W C17 C27 H24 107.441 1.66 -K3W C26 C27 H24 108.231 1.50 -K3W C2 C28 C6 119.264 1.50 -K3W C2 C28 H25 120.412 1.50 -K3W C6 C28 H25 120.324 1.50 -K3W C2 C3 C4 119.166 1.50 -K3W C2 C3 H26 120.382 1.50 -K3W C4 C3 H26 120.451 1.50 -K3W C3 C4 C5 121.159 1.50 -K3W C3 C4 H27 119.377 1.50 -K3W C5 C4 H27 119.464 1.50 -K3W C4 C5 C6 119.724 1.50 -K3W C4 C5 H28 120.204 1.50 -K3W C6 C5 H28 120.072 1.50 -K3W C28 C6 C5 120.250 1.50 -K3W C28 C6 N1 119.182 3.00 -K3W C5 C6 N1 120.569 3.00 -K3W N1 C7 C8 116.041 3.00 -K3W N1 C7 O2 124.799 1.50 -K3W C8 C7 O2 119.160 3.00 -K3W C7 C8 C9 176.276 2.23 -K3W C8 C9 C10 176.823 1.86 -K3W C6 N1 C7 127.102 2.22 -K3W C6 N1 H29 115.796 1.69 -K3W C7 N1 H29 117.101 2.36 -K3W N3 N2 C17 116.138 2.00 -K3W C18 N3 C21 119.603 1.66 -K3W C18 N3 N2 115.714 1.50 -K3W C21 N3 N2 124.684 2.47 -K3W C1 O1 C2 117.529 1.50 -K3W C11 O3 C12 118.009 1.50 +K3W O1 C1 H1 109.437 1.50 +K3W O1 C1 H2 109.437 1.50 +K3W O1 C1 H3 109.437 1.50 +K3W H1 C1 H2 109.501 1.55 +K3W H1 C1 H3 109.501 1.55 +K3W H2 C1 H3 109.501 1.55 +K3W C16 C10 C9 120.281 1.67 +K3W C16 C10 C11 119.816 1.50 +K3W C9 C10 C11 119.904 2.50 +K3W C10 C11 C13 119.827 1.50 +K3W C10 C11 O3 116.060 1.83 +K3W C13 C11 O3 124.113 1.50 +K3W O3 C12 H4 109.437 1.50 +K3W O3 C12 H5 109.437 1.50 +K3W O3 C12 H6 109.437 1.50 +K3W H4 C12 H5 109.501 1.55 +K3W H4 C12 H6 109.501 1.55 +K3W H5 C12 H6 109.501 1.55 +K3W C14 C13 C11 120.178 1.50 +K3W C14 C13 H7 119.915 1.50 +K3W C11 C13 H7 119.907 1.50 +K3W C15 C14 C13 120.601 1.50 +K3W C15 C14 H8 119.855 1.50 +K3W C13 C14 H8 119.544 1.50 +K3W C17 C15 C16 120.370 3.00 +K3W C17 C15 C14 120.370 3.00 +K3W C16 C15 C14 119.260 1.50 +K3W C15 C16 C10 120.317 1.50 +K3W C15 C16 H9 119.807 1.50 +K3W C10 C16 H9 119.876 1.50 +K3W N2 C17 C27 124.725 3.00 +K3W N2 C17 C15 117.213 2.55 +K3W C27 C17 C15 118.063 3.00 +K3W C19 C18 N3 109.869 1.50 +K3W C19 C18 C20 112.468 1.50 +K3W C19 C18 H10 108.289 1.50 +K3W N3 C18 C20 109.869 1.50 +K3W N3 C18 H10 107.625 1.76 +K3W C20 C18 H10 108.289 1.50 +K3W C18 C19 H11 109.469 1.50 +K3W C18 C19 H12 109.469 1.50 +K3W C18 C19 H13 109.469 1.50 +K3W H11 C19 H12 109.419 1.50 +K3W H11 C19 H13 109.419 1.50 +K3W H12 C19 H13 109.419 1.50 +K3W O1 C2 C3 120.086 3.00 +K3W O1 C2 C28 119.522 3.00 +K3W C3 C2 C28 120.392 1.50 +K3W C18 C20 H14 109.469 1.50 +K3W C18 C20 H15 109.469 1.50 +K3W C18 C20 H16 109.469 1.50 +K3W H14 C20 H15 109.419 1.50 +K3W H14 C20 H16 109.419 1.50 +K3W H15 C20 H16 109.419 1.50 +K3W O4 C21 N3 120.997 2.87 +K3W O4 C21 C22 121.692 3.00 +K3W N3 C21 C22 117.311 2.21 +K3W C21 C22 C23 111.858 2.63 +K3W C21 C22 C27 111.734 1.50 +K3W C21 C22 H17 107.675 2.21 +K3W C23 C22 C27 110.849 3.00 +K3W C23 C22 H17 107.401 1.50 +K3W C27 C22 H17 107.435 1.50 +K3W C22 C23 C24 111.656 1.50 +K3W C22 C23 H18 109.209 1.50 +K3W C22 C23 H19 109.209 1.50 +K3W C24 C23 H18 109.237 1.50 +K3W C24 C23 H19 109.237 1.50 +K3W H18 C23 H19 107.867 1.52 +K3W C23 C24 C25 123.466 1.50 +K3W C23 C24 H20 117.799 2.05 +K3W C25 C24 H20 118.735 2.75 +K3W C24 C25 C26 123.466 1.50 +K3W C24 C25 H21 118.735 2.75 +K3W C26 C25 H21 117.799 2.05 +K3W C27 C26 C25 113.141 1.50 +K3W C27 C26 H22 108.996 1.50 +K3W C27 C26 H23 108.996 1.50 +K3W C25 C26 H22 109.237 1.50 +K3W C25 C26 H23 109.237 1.50 +K3W H22 C26 H23 107.867 1.52 +K3W C22 C27 C17 109.988 3.00 +K3W C22 C27 C26 108.483 3.00 +K3W C22 C27 H24 107.842 2.66 +K3W C17 C27 C26 110.958 3.00 +K3W C17 C27 H24 107.560 3.00 +K3W C26 C27 H24 108.119 1.50 +K3W C2 C28 C6 119.335 1.50 +K3W C2 C28 H25 120.376 1.50 +K3W C6 C28 H25 120.288 1.50 +K3W C2 C3 C4 119.252 1.50 +K3W C2 C3 H26 120.313 1.50 +K3W C4 C3 H26 120.434 1.50 +K3W C3 C4 C5 121.122 1.50 +K3W C3 C4 H27 119.395 1.50 +K3W C5 C4 H27 119.482 1.50 +K3W C4 C5 C6 119.723 1.50 +K3W C4 C5 H28 120.231 1.50 +K3W C6 C5 H28 120.046 1.50 +K3W C28 C6 C5 120.175 1.50 +K3W C28 C6 N1 119.613 3.00 +K3W C5 C6 N1 120.212 3.00 +K3W N1 C7 C8 116.521 3.00 +K3W N1 C7 O2 123.899 1.50 +K3W C8 C7 O2 119.580 1.50 +K3W C7 C8 C9 180.000 3.00 +K3W C8 C9 C10 180.000 3.00 +K3W C6 N1 C7 128.867 1.50 +K3W C6 N1 H29 117.043 3.00 +K3W C7 N1 H29 114.090 3.00 +K3W N3 N2 C17 116.224 3.00 +K3W C18 N3 C21 119.916 3.00 +K3W C18 N3 N2 115.739 1.58 +K3W C21 N3 N2 124.345 3.00 +K3W C1 O1 C2 117.513 1.50 +K3W C11 O3 C12 117.934 2.75 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -295,42 +366,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -K3W sp3_sp3_47 H1 C1 O1 C2 -60.000 10.0 3 -K3W const_43 O1 C2 C28 C6 180.000 10.0 2 -K3W const_23 O1 C2 C3 C4 180.000 10.0 2 -K3W sp2_sp2_13 C3 C2 O1 C1 180.000 5.0 2 -K3W sp2_sp3_5 O4 C21 C22 C23 -60.000 10.0 6 -K3W sp2_sp2_8 O4 C21 N3 C18 0.000 5.0 2 -K3W sp3_sp3_13 C21 C22 C23 C24 -60.000 10.0 3 -K3W sp3_sp3_1 C21 C22 C27 C17 60.000 10.0 3 -K3W sp2_sp3_7 C25 C24 C23 C22 0.000 10.0 6 -K3W sp2_sp2_9 C23 C24 C25 C26 0.000 5.0 2 -K3W sp2_sp3_13 C24 C25 C26 C27 0.000 10.0 6 -K3W sp3_sp3_19 C25 C26 C27 C22 60.000 10.0 3 -K3W const_48 C9 C10 C11 O3 0.000 10.0 2 -K3W other_tor_4 C8 C9 C10 C16 90.000 10.0 1 -K3W const_sp2_sp2_3 C9 C10 C16 C15 180.000 5.0 2 -K3W const_38 C2 C28 C6 N1 180.000 10.0 2 -K3W const_25 C2 C3 C4 C5 0.000 10.0 2 -K3W const_29 C3 C4 C5 C6 0.000 10.0 2 -K3W const_34 C4 C5 C6 N1 180.000 10.0 2 -K3W sp2_sp2_15 C28 C6 N1 C7 180.000 5.0 2 -K3W other_tor_1 C9 C8 C7 N1 90.000 10.0 1 -K3W sp2_sp2_19 C8 C7 N1 C6 180.000 5.0 2 -K3W other_tor_3 C7 C8 C9 C10 180.000 10.0 1 -K3W sp2_sp2_4 C17 N2 N3 C18 180.000 5.0 2 -K3W sp2_sp2_27 C10 C11 O3 C12 180.000 5.0 2 -K3W const_19 O3 C11 C13 C14 180.000 10.0 2 -K3W sp3_sp3_51 H4 C12 O3 C11 -60.000 10.0 3 -K3W const_13 C11 C13 C14 C15 0.000 10.0 2 -K3W const_10 C13 C14 C15 C17 180.000 10.0 2 -K3W const_sp2_sp2_7 C17 C15 C16 C10 180.000 5.0 2 -K3W sp2_sp2_24 C16 C15 C17 N2 0.000 5.0 2 -K3W sp2_sp3_25 N2 C17 C27 C22 0.000 10.0 6 -K3W sp2_sp2_1 C27 C17 N2 N3 0.000 5.0 2 -K3W sp3_sp3_31 C20 C18 C19 H11 60.000 10.0 3 -K3W sp3_sp3_37 C19 C18 C20 H14 180.000 10.0 3 -K3W sp2_sp3_20 C21 N3 C18 C19 -90.000 10.0 6 +K3W sp2_sp3_1 H1 C1 O1 C2 -60.000 20.0 3 +K3W const_0 O1 C2 C28 C6 180.000 0.0 1 +K3W const_1 O1 C2 C3 C4 180.000 0.0 1 +K3W sp2_sp2_1 C3 C2 O1 C1 180.000 5.0 2 +K3W sp2_sp3_2 O4 C21 C22 C23 -60.000 20.0 6 +K3W sp2_sp2_2 O4 C21 N3 C18 0.000 5.0 1 +K3W sp3_sp3_1 C21 C22 C23 C24 -60.000 10.0 3 +K3W sp3_sp3_2 C21 C22 C27 C17 60.000 10.0 3 +K3W sp2_sp3_3 C25 C24 C23 C22 0.000 20.0 6 +K3W sp2_sp2_3 C23 C24 C25 C26 0.000 5.0 1 +K3W sp2_sp3_4 C24 C25 C26 C27 0.000 20.0 6 +K3W sp3_sp3_3 C25 C26 C27 C22 60.000 10.0 3 +K3W const_2 C9 C10 C11 O3 0.000 0.0 1 +K3W const_3 C9 C10 C16 C15 180.000 0.0 1 +K3W const_4 C2 C28 C6 N1 180.000 0.0 1 +K3W const_5 C2 C3 C4 C5 0.000 0.0 1 +K3W const_6 C3 C4 C5 C6 0.000 0.0 1 +K3W const_7 C4 C5 C6 N1 180.000 0.0 1 +K3W sp2_sp2_4 C28 C6 N1 C7 180.000 5.0 2 +K3W sp2_sp2_5 C8 C7 N1 C6 180.000 5.0 2 +K3W sp2_sp2_6 C17 N2 N3 C18 180.000 5.0 1 +K3W sp2_sp2_7 C10 C11 O3 C12 180.000 5.0 2 +K3W const_8 O3 C11 C13 C14 180.000 0.0 1 +K3W sp2_sp3_5 H4 C12 O3 C11 -60.000 20.0 3 +K3W const_9 C11 C13 C14 C15 0.000 0.0 1 +K3W const_10 C13 C14 C15 C17 180.000 0.0 1 +K3W const_11 C17 C15 C16 C10 180.000 0.0 1 +K3W sp2_sp2_8 C16 C15 C17 N2 0.000 5.0 2 +K3W sp2_sp3_6 N2 C17 C27 C22 0.000 20.0 6 +K3W sp2_sp2_9 C27 C17 N2 N3 0.000 5.0 1 +K3W sp3_sp3_4 C20 C18 C19 H11 60.000 10.0 3 +K3W sp3_sp3_5 C19 C18 C20 H14 180.000 10.0 3 +K3W sp2_sp3_7 C21 N3 C18 C19 -90.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -339,84 +408,117 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -K3W chir_1 C18 N3 C19 C20 both -K3W chir_2 C22 C21 C27 C23 negative -K3W chir_3 C27 C17 C22 C26 positive +K3W chir_1 C22 C21 C27 C23 negative +K3W chir_2 C27 C17 C22 C26 positive +K3W chir_3 C18 N3 C19 C20 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -K3W plan-1 C2 0.020 -K3W plan-1 C28 0.020 -K3W plan-1 C3 0.020 -K3W plan-1 C4 0.020 -K3W plan-1 C5 0.020 -K3W plan-1 C6 0.020 -K3W plan-1 H25 0.020 -K3W plan-1 H26 0.020 -K3W plan-1 H27 0.020 -K3W plan-1 H28 0.020 -K3W plan-1 N1 0.020 -K3W plan-1 O1 0.020 -K3W plan-2 C10 0.020 -K3W plan-2 C11 0.020 -K3W plan-2 C13 0.020 -K3W plan-2 C14 0.020 -K3W plan-2 C15 0.020 -K3W plan-2 C16 0.020 -K3W plan-2 C17 0.020 -K3W plan-2 C9 0.020 -K3W plan-2 H7 0.020 -K3W plan-2 H8 0.020 -K3W plan-2 H9 0.020 -K3W plan-2 O3 0.020 -K3W plan-3 C15 0.020 -K3W plan-3 C17 0.020 -K3W plan-3 C27 0.020 -K3W plan-3 N2 0.020 -K3W plan-4 C21 0.020 -K3W plan-4 C22 0.020 -K3W plan-4 N3 0.020 -K3W plan-4 O4 0.020 -K3W plan-5 C23 0.020 -K3W plan-5 C24 0.020 -K3W plan-5 C25 0.020 -K3W plan-5 H20 0.020 -K3W plan-6 C24 0.020 -K3W plan-6 C25 0.020 -K3W plan-6 C26 0.020 -K3W plan-6 H21 0.020 -K3W plan-7 C7 0.020 -K3W plan-7 C8 0.020 -K3W plan-7 N1 0.020 -K3W plan-7 O2 0.020 -K3W plan-8 C6 0.020 -K3W plan-8 C7 0.020 -K3W plan-8 H29 0.020 -K3W plan-8 N1 0.020 -K3W plan-9 C18 0.020 -K3W plan-9 C21 0.020 -K3W plan-9 N2 0.020 -K3W plan-9 N3 0.020 +K3W plan-1 C2 0.020 +K3W plan-1 C28 0.020 +K3W plan-1 C3 0.020 +K3W plan-1 C4 0.020 +K3W plan-1 C5 0.020 +K3W plan-1 C6 0.020 +K3W plan-1 H25 0.020 +K3W plan-1 H26 0.020 +K3W plan-1 H27 0.020 +K3W plan-1 H28 0.020 +K3W plan-1 N1 0.020 +K3W plan-1 O1 0.020 +K3W plan-2 C10 0.020 +K3W plan-2 C11 0.020 +K3W plan-2 C13 0.020 +K3W plan-2 C14 0.020 +K3W plan-2 C15 0.020 +K3W plan-2 C16 0.020 +K3W plan-2 C17 0.020 +K3W plan-2 C9 0.020 +K3W plan-2 H7 0.020 +K3W plan-2 H8 0.020 +K3W plan-2 H9 0.020 +K3W plan-2 O3 0.020 +K3W plan-3 C15 0.020 +K3W plan-3 C17 0.020 +K3W plan-3 C27 0.020 +K3W plan-3 N2 0.020 +K3W plan-4 C21 0.020 +K3W plan-4 C22 0.020 +K3W plan-4 N3 0.020 +K3W plan-4 O4 0.020 +K3W plan-5 C23 0.020 +K3W plan-5 C24 0.020 +K3W plan-5 C25 0.020 +K3W plan-5 H20 0.020 +K3W plan-6 C24 0.020 +K3W plan-6 C25 0.020 +K3W plan-6 C26 0.020 +K3W plan-6 H21 0.020 +K3W plan-7 C7 0.020 +K3W plan-7 C8 0.020 +K3W plan-7 N1 0.020 +K3W plan-7 O2 0.020 +K3W plan-8 C6 0.020 +K3W plan-8 C7 0.020 +K3W plan-8 H29 0.020 +K3W plan-8 N1 0.020 +K3W plan-9 C18 0.020 +K3W plan-9 C21 0.020 +K3W plan-9 N2 0.020 +K3W plan-9 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +K3W ring-1 C2 YES +K3W ring-1 C28 YES +K3W ring-1 C3 YES +K3W ring-1 C4 YES +K3W ring-1 C5 YES +K3W ring-1 C6 YES +K3W ring-2 C17 NO +K3W ring-2 C21 NO +K3W ring-2 C22 NO +K3W ring-2 C27 NO +K3W ring-2 N2 NO +K3W ring-2 N3 NO +K3W ring-3 C22 NO +K3W ring-3 C23 NO +K3W ring-3 C24 NO +K3W ring-3 C25 NO +K3W ring-3 C26 NO +K3W ring-3 C27 NO +K3W ring-4 C10 YES +K3W ring-4 C11 YES +K3W ring-4 C13 YES +K3W ring-4 C14 YES +K3W ring-4 C15 YES +K3W ring-4 C16 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -K3W InChI InChI 1.03 InChI=1S/C28H29N3O4/c1-18(2)31-28(33)24-11-6-5-10-23(24)27(30-31)20-12-14-25(35-4)19(16-20)13-15-26(32)29-21-8-7-9-22(17-21)34-3/h5-9,12,14,16-18,23-24H,10-11H2,1-4H3,(H,29,32)/t23-,24+/m0/s1 -K3W InChIKey InChI 1.03 FLXJAXHKQHLPKX-BJKOFHAPSA-N -K3W SMILES_CANONICAL CACTVS 3.385 COc1cccc(NC(=O)C#Cc2cc(ccc2OC)C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H]34)c1 -K3W SMILES CACTVS 3.385 COc1cccc(NC(=O)C#Cc2cc(ccc2OC)C3=NN(C(C)C)C(=O)[CH]4CC=CC[CH]34)c1 -K3W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC(C)N1C(=O)[C@@H]2CC=CC[C@@H]2C(=N1)c3ccc(c(c3)C#CC(=O)Nc4cccc(c4)OC)OC -K3W SMILES "OpenEye OEToolkits" 2.0.7 CC(C)N1C(=O)C2CC=CCC2C(=N1)c3ccc(c(c3)C#CC(=O)Nc4cccc(c4)OC)OC +K3W InChI InChI 1.03 "InChI=1S/C28H29N3O4/c1-18(2)31-28(33)24-11-6-5-10-23(24)27(30-31)20-12-14-25(35-4)19(16-20)13-15-26(32)29-21-8-7-9-22(17-21)34-3/h5-9,12,14,16-18,23-24H,10-11H2,1-4H3,(H,29,32)/t23-,24+/m0/s1" +K3W InChIKey InChI 1.03 FLXJAXHKQHLPKX-BJKOFHAPSA-N +K3W SMILES_CANONICAL CACTVS 3.385 "COc1cccc(NC(=O)C#Cc2cc(ccc2OC)C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H]34)c1" +K3W SMILES CACTVS 3.385 "COc1cccc(NC(=O)C#Cc2cc(ccc2OC)C3=NN(C(C)C)C(=O)[CH]4CC=CC[CH]34)c1" +K3W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)N1C(=O)[C@@H]2CC=CC[C@@H]2C(=N1)c3ccc(c(c3)C#CC(=O)Nc4cccc(c4)OC)OC" +K3W SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)N1C(=O)C2CC=CCC2C(=N1)c3ccc(c(c3)C#CC(=O)Nc4cccc(c4)OC)OC" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -K3W acedrg 243 "dictionary generator" -K3W acedrg_database 11 "data source" -K3W rdkit 2017.03.2 "Chemoinformatics tool" -K3W refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +K3W acedrg 326 "dictionary generator" +K3W acedrg_database 12 "data source" +K3W rdkit 2023.03.3 "Chemoinformatics tool" +K3W servalcat 0.4.120 'optimization tool' diff --git a/k/K51.cif b/k/K51.cif index ba7f71881..0c4285f6e 100644 --- a/k/K51.cif +++ b/k/K51.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,117 +7,167 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -K51 K51 4-(6-{[(1S)-1-(HYDROXYMETHYL)-2-METHYLPROPYL]AMINO}IMIDAZO[1,2-B]PYRIDAZIN-3-YL)BENZONITRILE NON-POLYMER 43 24 . -# +K51 K51 "4-(6-{[(1S)-1-(HYDROXYMETHYL)-2-METHYLPROPYL]AMINO}IMIDAZO[1,2-B]PYRIDAZIN-3-YL)BENZONITRILE" NON-POLYMER 43 24 . + data_comp_K51 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -K51 N4 N NSP 0 -6.737 -30.663 -15.903 -K51 C13 C CSP 0 -7.693 -31.251 -16.147 -K51 C10 C CR6 0 -8.920 -31.947 -16.444 -K51 C11 C CR16 0 -9.275 -33.074 -15.712 -K51 C12 C CR16 0 -10.455 -33.742 -15.998 -K51 C7 C CR6 0 -11.297 -33.300 -17.024 -K51 C8 C CR16 0 -10.930 -32.159 -17.746 -K51 C9 C CR16 0 -9.748 -31.491 -17.462 -K51 C5 C CR5 0 -12.548 -34.027 -17.299 -K51 C6 C CR15 0 -13.441 -34.534 -16.394 -K51 N3 N NRD5 0 -14.497 -35.157 -17.025 -K51 C1 C CR56 0 -14.237 -35.026 -18.353 -K51 C2 C CR16 0 -14.959 -35.462 -19.495 -K51 C3 C CR16 0 -14.419 -35.167 -20.735 -K51 C4 C CR6 0 -13.165 -34.441 -20.882 -K51 N1 N NRD6 0 -12.475 -34.027 -19.795 -K51 N2 N NT 0 -13.055 -34.343 -18.571 -K51 N5 N NH1 0 -12.700 -34.191 -22.099 -K51 C14 C CH1 0 -11.515 -33.396 -22.458 -K51 C15 C CH2 0 -11.927 -31.930 -22.574 -K51 O1 O OH1 0 -12.707 -31.684 -23.732 -K51 C16 C CH1 0 -10.822 -33.963 -23.729 -K51 C17 C CH3 0 -10.492 -35.444 -23.572 -K51 C18 C CH3 0 -9.572 -33.177 -24.108 -K51 H11 H H 0 -8.717 -33.387 -15.022 -K51 H12 H H 0 -10.696 -34.525 -15.487 -K51 H8 H H 0 -11.500 -31.838 -18.455 -K51 H9 H H 0 -9.514 -30.728 -17.961 -K51 H6 H H 0 -13.374 -34.481 -15.449 -K51 H2 H H 0 -15.768 -35.931 -19.410 -K51 H3 H H 0 -14.879 -35.446 -21.508 -K51 HN5 H H 0 -13.133 -34.525 -22.780 -K51 H14 H H 0 -10.851 -33.464 -21.726 -K51 H151 H H 0 -11.124 -31.368 -22.598 -K51 H152 H H 0 -12.444 -31.680 -21.779 -K51 HO1 H H 0 -12.892 -30.859 -23.761 -K51 H16 H H 0 -11.462 -33.883 -24.477 -K51 H171 H H 0 -11.315 -35.961 -23.549 -K51 H172 H H 0 -10.001 -35.581 -22.743 -K51 H173 H H 0 -9.948 -35.740 -24.322 -K51 H181 H H 0 -9.080 -33.654 -24.798 -K51 H182 H H 0 -9.006 -33.069 -23.323 -K51 H183 H H 0 -9.828 -32.301 -24.445 +K51 N4 N4 N NSP 0 -6.760 -30.587 -15.716 +K51 C13 C13 C CSP 0 -7.706 -31.169 -15.985 +K51 C10 C10 C CR6 0 -8.899 -31.901 -16.324 +K51 C11 C11 C CR16 0 -9.448 -32.793 -15.416 +K51 C12 C12 C CR16 0 -10.597 -33.489 -15.739 +K51 C7 C7 C CR6 0 -11.206 -33.339 -16.990 +K51 C8 C8 C CR16 0 -10.645 -32.419 -17.881 +K51 C9 C9 C CR16 0 -9.499 -31.717 -17.558 +K51 C5 C5 C CR5 0 -12.448 -34.080 -17.322 +K51 C6 C6 C CR15 0 -13.345 -34.652 -16.419 +K51 N3 N3 N N20 0 -14.379 -35.221 -17.056 +K51 C1 C1 C CR56 0 -14.172 -35.003 -18.391 +K51 C2 C2 C CR16 0 -14.950 -35.382 -19.511 +K51 C3 C3 C CR16 0 -14.531 -35.032 -20.778 +K51 C4 C4 C CR6 0 -13.307 -34.307 -20.937 +K51 N1 N1 N N20 0 -12.601 -33.975 -19.844 +K51 N2 N2 N NH0 0 -13.016 -34.295 -18.578 +K51 N5 N5 N NH1 0 -12.915 -33.971 -22.166 +K51 C14 C14 C CH1 0 -11.659 -33.319 -22.581 +K51 C15 C15 C CH2 0 -12.026 -31.845 -22.780 +K51 O1 O1 O OH1 0 -12.932 -31.646 -23.857 +K51 C16 C16 C CH1 0 -10.881 -33.990 -23.767 +K51 C17 C17 C CH3 0 -11.008 -35.523 -23.771 +K51 C18 C18 C CH3 0 -9.398 -33.578 -23.809 +K51 H11 H11 H H 0 -9.044 -32.923 -14.574 +K51 H12 H12 H H 0 -10.959 -34.107 -15.108 +K51 H8 H8 H H 0 -11.047 -32.281 -18.732 +K51 H9 H9 H H 0 -9.131 -31.112 -18.181 +K51 H6 H6 H H 0 -13.238 -34.656 -15.488 +K51 H2 H2 H H 0 -15.739 -35.865 -19.389 +K51 H3 H3 H H 0 -15.048 -35.271 -21.528 +K51 HN5 HN5 H H 0 -13.480 -34.127 -22.822 +K51 H14 H14 H H 0 -11.047 -33.317 -21.798 +K51 H151 H151 H H 0 -11.220 -31.319 -22.940 +K51 H152 H152 H H 0 -12.433 -31.509 -21.958 +K51 HO1 HO1 H H 0 -13.099 -30.818 -23.919 +K51 H16 H16 H H 0 -11.284 -33.679 -24.613 +K51 H171 H171 H H 0 -11.939 -35.775 -23.893 +K51 H172 H172 H H 0 -10.685 -35.883 -22.926 +K51 H173 H173 H H 0 -10.482 -35.896 -24.500 +K51 H181 H181 H H 0 -8.957 -34.012 -24.561 +K51 H182 H182 H H 0 -8.958 -33.844 -22.982 +K51 H183 H183 H H 0 -9.327 -32.614 -23.914 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +K51 N4 N(CC[6a]) +K51 C13 C(C[6a]C[6a]2)(N) +K51 C10 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +K51 C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +K51 C12 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +K51 C7 C[6a](C[5a]N[5a,6]C[5a])(C[6a]C[6a]H)2{2|C<3>,2|N<2>,3|H<1>} +K51 C8 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +K51 C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +K51 C5 C[5a](N[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>} +K51 C6 C[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6])(H){1|N<2>,3|C<3>} +K51 N3 N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>} +K51 C1 C[5a,6](N[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]H){2|C<3>,2|H<1>} +K51 C2 C[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]H)(H){1|N<2>,1|N<3>,2|C<3>} +K51 C3 C[6](C[6]C[5a,6]H)(C[6]N[6]N)(H){1|N<2>,1|N<3>} +K51 C4 C[6](N[6]N[5a,6])(C[6]C[6]H)(NCH){1|H<1>,2|C<3>} +K51 N1 N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]N){1|H<1>,1|N<2>,3|C<3>} +K51 N2 N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]C[6a])(N[6]C[6]){1|N<3>,2|H<1>,3|C<3>} +K51 N5 N(C[6]C[6]N[6])(CCCH)(H) +K51 C14 C(NC[6]H)(CCCH)(CHHO)(H) +K51 C15 C(CCHN)(OH)(H)2 +K51 O1 O(CCHH)(H) +K51 C16 C(CCHN)(CH3)2(H) +K51 C17 C(CCCH)(H)3 +K51 C18 C(CCCH)(H)3 +K51 H11 H(C[6a]C[6a]2) +K51 H12 H(C[6a]C[6a]2) +K51 H8 H(C[6a]C[6a]2) +K51 H9 H(C[6a]C[6a]2) +K51 H6 H(C[5a]C[5a]N[5a]) +K51 H2 H(C[6]C[5a,6]C[6]) +K51 H3 H(C[6]C[6]2) +K51 HN5 H(NC[6]C) +K51 H14 H(CCCN) +K51 H151 H(CCHO) +K51 H152 H(CCHO) +K51 HO1 H(OC) +K51 H16 H(CC3) +K51 H171 H(CCHH) +K51 H172 H(CCHH) +K51 H173 H(CCHH) +K51 H181 H(CCHH) +K51 H182 H(CCHH) +K51 H183 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -K51 N4 C13 TRIPLE n 1.149 0.0200 1.149 0.0200 -K51 C13 C10 SINGLE n 1.441 0.0112 1.441 0.0112 -K51 C10 C9 DOUBLE y 1.386 0.0109 1.386 0.0109 -K51 C10 C11 SINGLE y 1.386 0.0109 1.386 0.0109 -K51 C11 C12 DOUBLE y 1.383 0.0100 1.383 0.0100 -K51 C12 C7 SINGLE y 1.395 0.0100 1.395 0.0100 -K51 C7 C8 DOUBLE y 1.395 0.0100 1.395 0.0100 -K51 C7 C5 SINGLE n 1.471 0.0100 1.471 0.0100 -K51 C8 C9 SINGLE y 1.383 0.0100 1.383 0.0100 -K51 C5 N2 SINGLE y 1.413 0.0200 1.413 0.0200 -K51 C5 C6 DOUBLE y 1.371 0.0104 1.371 0.0104 -K51 C6 N3 SINGLE y 1.375 0.0145 1.375 0.0145 -K51 N3 C1 DOUBLE y 1.345 0.0200 1.345 0.0200 -K51 C1 C2 SINGLE y 1.416 0.0189 1.416 0.0189 -K51 C1 N2 SINGLE y 1.380 0.0200 1.380 0.0200 -K51 C2 C3 DOUBLE y 1.369 0.0200 1.369 0.0200 -K51 C3 C4 SINGLE y 1.430 0.0200 1.430 0.0200 -K51 C4 N5 SINGLE n 1.321 0.0112 1.321 0.0112 -K51 C4 N1 DOUBLE y 1.327 0.0200 1.327 0.0200 -K51 N1 N2 SINGLE y 1.389 0.0100 1.389 0.0100 -K51 N5 C14 SINGLE n 1.468 0.0100 1.468 0.0100 -K51 C14 C16 SINGLE n 1.549 0.0120 1.549 0.0120 -K51 C14 C15 SINGLE n 1.525 0.0100 1.525 0.0100 -K51 C15 O1 SINGLE n 1.417 0.0200 1.417 0.0200 -K51 C16 C18 SINGLE n 1.522 0.0128 1.522 0.0128 -K51 C16 C17 SINGLE n 1.522 0.0128 1.522 0.0128 -K51 C11 H11 SINGLE n 1.082 0.0130 0.941 0.0168 -K51 C12 H12 SINGLE n 1.082 0.0130 0.966 0.0200 -K51 C8 H8 SINGLE n 1.082 0.0130 0.966 0.0200 -K51 C9 H9 SINGLE n 1.082 0.0130 0.941 0.0168 -K51 C6 H6 SINGLE n 1.082 0.0130 0.949 0.0200 -K51 C2 H2 SINGLE n 1.082 0.0130 0.939 0.0160 -K51 C3 H3 SINGLE n 1.082 0.0130 0.942 0.0156 -K51 N5 HN5 SINGLE n 1.016 0.0100 0.872 0.0200 -K51 C14 H14 SINGLE n 1.089 0.0100 0.992 0.0164 -K51 C15 H151 SINGLE n 1.089 0.0100 0.981 0.0174 -K51 C15 H152 SINGLE n 1.089 0.0100 0.981 0.0174 -K51 O1 HO1 SINGLE n 0.970 0.0120 0.846 0.0200 -K51 C16 H16 SINGLE n 1.089 0.0100 0.988 0.0171 -K51 C17 H171 SINGLE n 1.089 0.0100 0.973 0.0146 -K51 C17 H172 SINGLE n 1.089 0.0100 0.973 0.0146 -K51 C17 H173 SINGLE n 1.089 0.0100 0.973 0.0146 -K51 C18 H181 SINGLE n 1.089 0.0100 0.973 0.0146 -K51 C18 H182 SINGLE n 1.089 0.0100 0.973 0.0146 -K51 C18 H183 SINGLE n 1.089 0.0100 0.973 0.0146 +K51 N4 C13 TRIPLE n 1.143 0.0104 1.143 0.0104 +K51 C13 C10 SINGLE n 1.440 0.0107 1.440 0.0107 +K51 C10 C9 DOUBLE y 1.388 0.0115 1.388 0.0115 +K51 C10 C11 SINGLE y 1.388 0.0115 1.388 0.0115 +K51 C11 C12 DOUBLE y 1.382 0.0100 1.382 0.0100 +K51 C12 C7 SINGLE y 1.394 0.0111 1.394 0.0111 +K51 C7 C8 DOUBLE y 1.394 0.0111 1.394 0.0111 +K51 C7 C5 SINGLE n 1.474 0.0100 1.474 0.0100 +K51 C8 C9 SINGLE y 1.382 0.0100 1.382 0.0100 +K51 C5 N2 SINGLE y 1.376 0.0200 1.376 0.0200 +K51 C5 C6 DOUBLE y 1.381 0.0200 1.381 0.0200 +K51 C6 N3 SINGLE y 1.342 0.0200 1.342 0.0200 +K51 N3 C1 DOUBLE y 1.372 0.0200 1.372 0.0200 +K51 C1 C2 SINGLE n 1.412 0.0100 1.412 0.0100 +K51 C1 N2 SINGLE y 1.361 0.0154 1.361 0.0154 +K51 C2 C3 DOUBLE n 1.370 0.0200 1.370 0.0200 +K51 C3 C4 SINGLE n 1.420 0.0200 1.420 0.0200 +K51 C4 N5 SINGLE n 1.321 0.0120 1.321 0.0120 +K51 C4 N1 DOUBLE n 1.325 0.0200 1.325 0.0200 +K51 N1 N2 SINGLE n 1.366 0.0100 1.366 0.0100 +K51 N5 C14 SINGLE n 1.463 0.0117 1.463 0.0117 +K51 C14 C16 SINGLE n 1.543 0.0127 1.543 0.0127 +K51 C14 C15 SINGLE n 1.526 0.0100 1.526 0.0100 +K51 C15 O1 SINGLE n 1.421 0.0108 1.421 0.0108 +K51 C16 C18 SINGLE n 1.524 0.0131 1.524 0.0131 +K51 C16 C17 SINGLE n 1.524 0.0131 1.524 0.0131 +K51 C11 H11 SINGLE n 1.085 0.0150 0.943 0.0163 +K51 C12 H12 SINGLE n 1.085 0.0150 0.956 0.0200 +K51 C8 H8 SINGLE n 1.085 0.0150 0.956 0.0200 +K51 C9 H9 SINGLE n 1.085 0.0150 0.943 0.0163 +K51 C6 H6 SINGLE n 1.085 0.0150 0.937 0.0100 +K51 C2 H2 SINGLE n 1.085 0.0150 0.933 0.0106 +K51 C3 H3 SINGLE n 1.085 0.0150 0.942 0.0178 +K51 N5 HN5 SINGLE n 1.013 0.0120 0.872 0.0200 +K51 C14 H14 SINGLE n 1.092 0.0100 0.993 0.0149 +K51 C15 H151 SINGLE n 1.092 0.0100 0.976 0.0180 +K51 C15 H152 SINGLE n 1.092 0.0100 0.976 0.0180 +K51 O1 HO1 SINGLE n 0.972 0.0180 0.846 0.0200 +K51 C16 H16 SINGLE n 1.092 0.0100 0.986 0.0184 +K51 C17 H171 SINGLE n 1.092 0.0100 0.972 0.0156 +K51 C17 H172 SINGLE n 1.092 0.0100 0.972 0.0156 +K51 C17 H173 SINGLE n 1.092 0.0100 0.972 0.0156 +K51 C18 H181 SINGLE n 1.092 0.0100 0.972 0.0156 +K51 C18 H182 SINGLE n 1.092 0.0100 0.972 0.0156 +K51 C18 H183 SINGLE n 1.092 0.0100 0.972 0.0156 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -126,82 +175,83 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -K51 N4 C13 C10 177.968 1.50 -K51 C13 C10 C9 119.945 1.50 -K51 C13 C10 C11 119.945 1.50 -K51 C9 C10 C11 120.109 1.50 -K51 C10 C11 C12 119.926 1.50 -K51 C10 C11 H11 120.392 1.50 -K51 C12 C11 H11 119.682 1.50 -K51 C11 C12 C7 120.635 1.50 -K51 C11 C12 H12 119.705 1.50 -K51 C7 C12 H12 119.659 1.50 -K51 C12 C7 C8 118.767 1.50 -K51 C12 C7 C5 120.617 2.56 -K51 C8 C7 C5 120.617 2.56 -K51 C7 C8 C9 120.635 1.50 -K51 C7 C8 H8 119.659 1.50 -K51 C9 C8 H8 119.705 1.50 -K51 C10 C9 C8 119.926 1.50 -K51 C10 C9 H9 120.392 1.50 -K51 C8 C9 H9 119.682 1.50 -K51 C7 C5 N2 124.348 1.50 -K51 C7 C5 C6 127.301 2.56 -K51 N2 C5 C6 108.351 1.70 -K51 C5 C6 N3 111.478 1.50 -K51 C5 C6 H6 126.202 3.00 -K51 N3 C6 H6 122.320 1.67 -K51 C6 N3 C1 103.357 1.50 -K51 N3 C1 C2 130.121 3.00 -K51 N3 C1 N2 110.165 1.50 -K51 C2 C1 N2 119.714 1.50 -K51 C1 C2 C3 117.894 1.55 -K51 C1 C2 H2 120.872 1.50 -K51 C3 C2 H2 121.235 1.50 -K51 C2 C3 C4 122.622 2.50 -K51 C2 C3 H3 118.828 1.50 -K51 C4 C3 H3 118.550 2.56 -K51 C3 C4 N5 119.544 2.97 -K51 C3 C4 N1 121.296 1.66 -K51 N5 C4 N1 119.160 1.50 -K51 C4 N1 N2 115.193 1.50 -K51 C5 N2 C1 106.056 1.50 -K51 C5 N2 N1 124.514 1.50 -K51 C1 N2 N1 128.423 1.50 -K51 C4 N5 C14 124.482 2.31 -K51 C4 N5 HN5 118.521 2.30 -K51 C14 N5 HN5 116.997 3.00 -K51 N5 C14 C16 111.308 2.28 -K51 N5 C14 C15 109.565 1.79 -K51 N5 C14 H14 108.521 1.50 -K51 C16 C14 C15 111.094 2.85 -K51 C16 C14 H14 106.939 1.50 -K51 C15 C14 H14 107.847 1.50 -K51 C14 C15 O1 111.676 1.78 -K51 C14 C15 H151 109.264 1.50 -K51 C14 C15 H152 109.264 1.50 -K51 O1 C15 H151 109.411 1.50 -K51 O1 C15 H152 109.411 1.50 -K51 H151 C15 H152 108.070 1.50 -K51 C15 O1 HO1 108.529 2.94 -K51 C14 C16 C18 111.893 2.19 -K51 C14 C16 C17 111.893 2.19 -K51 C14 C16 H16 107.382 1.50 -K51 C18 C16 C17 110.676 1.50 -K51 C18 C16 H16 107.603 1.50 -K51 C17 C16 H16 107.603 1.50 -K51 C16 C17 H171 109.507 1.50 -K51 C16 C17 H172 109.507 1.50 -K51 C16 C17 H173 109.507 1.50 -K51 H171 C17 H172 109.411 1.50 -K51 H171 C17 H173 109.411 1.50 -K51 H172 C17 H173 109.411 1.50 -K51 C16 C18 H181 109.507 1.50 -K51 C16 C18 H182 109.507 1.50 -K51 C16 C18 H183 109.507 1.50 -K51 H181 C18 H182 109.411 1.50 -K51 H181 C18 H183 109.411 1.50 -K51 H182 C18 H183 109.411 1.50 +K51 N4 C13 C10 180.000 3.00 +K51 C13 C10 C9 119.903 1.50 +K51 C13 C10 C11 119.903 1.50 +K51 C9 C10 C11 120.194 1.50 +K51 C10 C11 C12 119.982 1.50 +K51 C10 C11 H11 120.301 1.50 +K51 C12 C11 H11 119.717 1.50 +K51 C11 C12 C7 120.533 1.50 +K51 C11 C12 H12 119.756 1.50 +K51 C7 C12 H12 119.711 1.50 +K51 C12 C7 C8 118.777 1.50 +K51 C12 C7 C5 120.612 3.00 +K51 C8 C7 C5 120.612 3.00 +K51 C7 C8 C9 120.533 1.50 +K51 C7 C8 H8 119.711 1.50 +K51 C9 C8 H8 119.756 1.50 +K51 C10 C9 C8 119.982 1.50 +K51 C10 C9 H9 120.301 1.50 +K51 C8 C9 H9 119.717 1.50 +K51 C7 C5 N2 125.129 3.00 +K51 C7 C5 C6 126.912 1.50 +K51 N2 C5 C6 107.959 2.19 +K51 C5 C6 N3 110.600 1.50 +K51 C5 C6 H6 124.904 1.50 +K51 N3 C6 H6 124.495 1.50 +K51 C6 N3 C1 105.320 1.70 +K51 N3 C1 C2 131.777 3.00 +K51 N3 C1 N2 108.628 3.00 +K51 C2 C1 N2 119.596 1.50 +K51 C1 C2 C3 118.939 1.50 +K51 C1 C2 H2 120.175 1.50 +K51 C3 C2 H2 120.887 1.50 +K51 C2 C3 C4 120.290 1.50 +K51 C2 C3 H3 119.975 1.50 +K51 C4 C3 H3 119.734 3.00 +K51 C3 C4 N5 118.429 3.00 +K51 C3 C4 N1 121.312 1.50 +K51 N5 C4 N1 120.259 3.00 +K51 C4 N1 N2 118.289 2.79 +K51 C5 N2 C1 107.492 2.01 +K51 C5 N2 N1 130.933 2.19 +K51 C1 N2 N1 121.574 1.94 +K51 C4 N5 C14 123.885 3.00 +K51 C4 N5 HN5 118.747 3.00 +K51 C14 N5 HN5 117.368 3.00 +K51 N5 C14 C16 111.258 3.00 +K51 N5 C14 C15 111.258 3.00 +K51 N5 C14 H14 108.542 1.50 +K51 C16 C14 C15 114.444 1.50 +K51 C16 C14 H14 107.996 1.50 +K51 C15 C14 H14 107.076 2.25 +K51 C14 C15 O1 111.770 3.00 +K51 C14 C15 H151 109.695 2.33 +K51 C14 C15 H152 109.695 2.33 +K51 O1 C15 H151 109.353 1.50 +K51 O1 C15 H152 109.353 1.50 +K51 H151 C15 H152 108.095 1.88 +K51 C15 O1 HO1 108.539 3.00 +K51 C14 C16 C18 111.033 1.50 +K51 C14 C16 C17 111.033 1.50 +K51 C14 C16 H16 108.434 1.50 +K51 C18 C16 C17 110.700 1.76 +K51 C18 C16 H16 107.681 2.06 +K51 C17 C16 H16 107.681 2.06 +K51 C16 C17 H171 109.510 1.50 +K51 C16 C17 H172 109.510 1.50 +K51 C16 C17 H173 109.510 1.50 +K51 H171 C17 H172 109.390 1.50 +K51 H171 C17 H173 109.390 1.50 +K51 H172 C17 H173 109.390 1.50 +K51 C16 C18 H181 109.510 1.50 +K51 C16 C18 H182 109.510 1.50 +K51 C16 C18 H183 109.510 1.50 +K51 H181 C18 H182 109.390 1.50 +K51 H181 C18 H183 109.390 1.50 +K51 H182 C18 H183 109.390 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -212,31 +262,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -K51 const_30 C2 C1 N3 C6 180.000 10.0 2 -K51 sp2_sp2_3 N3 C1 C2 C3 180.000 5.0 2 -K51 const_25 N3 C1 N2 C5 0.000 10.0 2 -K51 sp2_sp2_5 C1 C2 C3 C4 0.000 5.0 2 -K51 sp2_sp2_10 C2 C3 C4 N5 180.000 5.0 2 -K51 sp2_sp2_14 N5 C4 N1 N2 180.000 5.0 2 -K51 sp2_sp2_21 C3 C4 N5 C14 180.000 5.0 2 -K51 sp2_sp2_16 C4 N1 N2 C5 180.000 5.0 2 -K51 sp2_sp3_1 C4 N5 C14 C16 0.000 10.0 6 -K51 sp3_sp3_10 N5 C14 C15 O1 180.000 10.0 3 -K51 sp3_sp3_2 N5 C14 C16 C18 -60.000 10.0 3 -K51 sp3_sp3_19 C14 C15 O1 HO1 180.000 10.0 3 -K51 other_tor_1 N4 C13 C10 C9 90.000 10.0 1 -K51 sp3_sp3_34 C14 C16 C17 H171 60.000 10.0 3 -K51 sp3_sp3_22 C14 C16 C18 H181 180.000 10.0 3 -K51 const_35 C13 C10 C11 C12 180.000 10.0 2 -K51 const_sp2_sp2_3 C13 C10 C9 C8 180.000 5.0 2 -K51 const_17 C10 C11 C12 C7 0.000 10.0 2 -K51 const_13 C11 C12 C7 C8 0.000 10.0 2 -K51 const_sp2_sp2_9 C12 C7 C8 C9 0.000 5.0 2 -K51 sp2_sp2_17 N2 C5 C7 C12 180.000 5.0 2 -K51 const_sp2_sp2_5 C7 C8 C9 C10 0.000 5.0 2 -K51 const_23 C7 C5 N2 C1 180.000 10.0 2 -K51 const_39 C7 C5 C6 N3 180.000 10.0 2 -K51 const_31 C5 C6 N3 C1 0.000 10.0 2 +K51 const_0 C2 C1 N3 C6 180.000 0.0 1 +K51 sp2_sp2_1 N3 C1 C2 C3 180.000 5.0 1 +K51 const_1 N3 C1 N2 C5 0.000 0.0 1 +K51 sp2_sp2_2 C1 C2 C3 C4 0.000 5.0 1 +K51 sp2_sp2_3 C2 C3 C4 N5 180.000 5.0 1 +K51 sp2_sp2_4 N5 C4 N1 N2 180.000 5.0 1 +K51 sp2_sp2_5 C3 C4 N5 C14 180.000 5.0 2 +K51 sp2_sp2_6 C4 N1 N2 C5 180.000 5.0 1 +K51 sp2_sp3_1 C4 N5 C14 C16 0.000 20.0 6 +K51 sp3_sp3_1 N5 C14 C15 O1 180.000 10.0 3 +K51 sp3_sp3_2 N5 C14 C16 C18 -60.000 10.0 3 +K51 sp3_sp3_3 C14 C15 O1 HO1 180.000 10.0 3 +K51 sp3_sp3_4 C14 C16 C17 H171 60.000 10.0 3 +K51 sp3_sp3_5 C14 C16 C18 H181 180.000 10.0 3 +K51 const_2 C13 C10 C11 C12 180.000 0.0 1 +K51 const_3 C13 C10 C9 C8 180.000 0.0 1 +K51 const_4 C10 C11 C12 C7 0.000 0.0 1 +K51 const_5 C11 C12 C7 C8 0.000 0.0 1 +K51 const_6 C12 C7 C8 C9 0.000 0.0 1 +K51 sp2_sp2_7 N2 C5 C7 C12 180.000 5.0 2 +K51 const_7 C7 C8 C9 C10 0.000 0.0 1 +K51 const_8 C7 C5 N2 C1 180.000 0.0 1 +K51 const_9 C7 C5 C6 N3 180.000 0.0 1 +K51 const_10 C5 C6 N3 C1 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -245,62 +295,95 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -K51 chir_1 C14 N5 C15 C16 positive -K51 chir_2 C16 C14 C18 C17 both +K51 chir_1 C14 N5 C15 C16 positive +K51 chir_2 C16 C14 C18 C17 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -K51 plan-1 C1 0.020 -K51 plan-1 C2 0.020 -K51 plan-1 C3 0.020 -K51 plan-1 C4 0.020 -K51 plan-1 C5 0.020 -K51 plan-1 C6 0.020 -K51 plan-1 C7 0.020 -K51 plan-1 H2 0.020 -K51 plan-1 H3 0.020 -K51 plan-1 H6 0.020 -K51 plan-1 N1 0.020 -K51 plan-1 N2 0.020 -K51 plan-1 N3 0.020 -K51 plan-1 N5 0.020 -K51 plan-2 C10 0.020 -K51 plan-2 C11 0.020 -K51 plan-2 C12 0.020 -K51 plan-2 C13 0.020 -K51 plan-2 C5 0.020 -K51 plan-2 C7 0.020 -K51 plan-2 C8 0.020 -K51 plan-2 C9 0.020 -K51 plan-2 H11 0.020 -K51 plan-2 H12 0.020 -K51 plan-2 H8 0.020 -K51 plan-2 H9 0.020 -K51 plan-3 C14 0.020 -K51 plan-3 C4 0.020 -K51 plan-3 HN5 0.020 -K51 plan-3 N5 0.020 +K51 plan-1 C1 0.020 +K51 plan-1 C2 0.020 +K51 plan-1 C5 0.020 +K51 plan-1 C6 0.020 +K51 plan-1 C7 0.020 +K51 plan-1 H6 0.020 +K51 plan-1 N1 0.020 +K51 plan-1 N2 0.020 +K51 plan-1 N3 0.020 +K51 plan-2 C10 0.020 +K51 plan-2 C11 0.020 +K51 plan-2 C12 0.020 +K51 plan-2 C13 0.020 +K51 plan-2 C5 0.020 +K51 plan-2 C7 0.020 +K51 plan-2 C8 0.020 +K51 plan-2 C9 0.020 +K51 plan-2 H11 0.020 +K51 plan-2 H12 0.020 +K51 plan-2 H8 0.020 +K51 plan-2 H9 0.020 +K51 plan-3 C1 0.020 +K51 plan-3 C2 0.020 +K51 plan-3 C3 0.020 +K51 plan-3 H2 0.020 +K51 plan-4 C2 0.020 +K51 plan-4 C3 0.020 +K51 plan-4 C4 0.020 +K51 plan-4 H3 0.020 +K51 plan-5 C3 0.020 +K51 plan-5 C4 0.020 +K51 plan-5 N1 0.020 +K51 plan-5 N5 0.020 +K51 plan-6 C14 0.020 +K51 plan-6 C4 0.020 +K51 plan-6 HN5 0.020 +K51 plan-6 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +K51 ring-1 C5 YES +K51 ring-1 C6 YES +K51 ring-1 N3 YES +K51 ring-1 C1 YES +K51 ring-1 N2 YES +K51 ring-2 C1 NO +K51 ring-2 C2 NO +K51 ring-2 C3 NO +K51 ring-2 C4 NO +K51 ring-2 N1 NO +K51 ring-2 N2 NO +K51 ring-3 C10 YES +K51 ring-3 C11 YES +K51 ring-3 C12 YES +K51 ring-3 C7 YES +K51 ring-3 C8 YES +K51 ring-3 C9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -K51 SMILES ACDLabs 10.04 N#Cc3ccc(c1cnc2ccc(nn12)NC(C(C)C)CO)cc3 -K51 SMILES_CANONICAL CACTVS 3.341 CC(C)[C@@H](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C#N -K51 SMILES CACTVS 3.341 CC(C)[CH](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C#N -K51 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@@H](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C#N -K51 SMILES "OpenEye OEToolkits" 1.5.0 CC(C)C(CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C#N -K51 InChI InChI 1.03 InChI=1S/C18H19N5O/c1-12(2)15(11-24)21-17-7-8-18-20-10-16(23(18)22-17)14-5-3-13(9-19)4-6-14/h3-8,10,12,15,24H,11H2,1-2H3,(H,21,22)/t15-/m1/s1 -K51 InChIKey InChI 1.03 CQZVJEKKNHOFNB-OAHLLOKOSA-N +K51 SMILES ACDLabs 10.04 "N#Cc3ccc(c1cnc2ccc(nn12)NC(C(C)C)CO)cc3" +K51 SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@@H](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C#N" +K51 SMILES CACTVS 3.341 "CC(C)[CH](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C#N" +K51 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@@H](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C#N" +K51 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C(CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C#N" +K51 InChI InChI 1.03 "InChI=1S/C18H19N5O/c1-12(2)15(11-24)21-17-7-8-18-20-10-16(23(18)22-17)14-5-3-13(9-19)4-6-14/h3-8,10,12,15,24H,11H2,1-2H3,(H,21,22)/t15-/m1/s1" +K51 InChIKey InChI 1.03 CQZVJEKKNHOFNB-OAHLLOKOSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -K51 acedrg 243 "dictionary generator" -K51 acedrg_database 11 "data source" -K51 rdkit 2017.03.2 "Chemoinformatics tool" -K51 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +K51 acedrg 326 "dictionary generator" +K51 acedrg_database 12 "data source" +K51 rdkit 2023.03.3 "Chemoinformatics tool" +K51 servalcat 0.4.120 'optimization tool' diff --git a/k/K5A.cif b/k/K5A.cif index b1d015bb8..2c402fac4 100644 --- a/k/K5A.cif +++ b/k/K5A.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,165 +7,238 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -K5A K5A 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide NON-POLYMER 66 38 . -# +K5A K5A "4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide" NON-POLYMER 66 38 . + data_comp_K5A -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -K5A C01 C CH3 0 49.101 -24.381 37.775 -K5A C02 C CR6 0 49.713 -25.593 38.424 -K5A C03 C CR16 0 48.915 -26.583 38.989 -K5A C04 C CR6 0 49.476 -27.706 39.590 -K5A C05 C CSP 0 48.631 -28.720 40.169 -K5A C07 C CR16 0 50.861 -27.841 39.627 -K5A C08 C CR6 0 51.694 -26.874 39.074 -K5A C09 C CH3 0 53.191 -27.025 39.117 -K5A C10 C CR6 0 51.095 -25.763 38.482 -K5A C12 C CR6 0 52.334 -24.850 36.622 -K5A C14 C CR6 0 52.560 -25.962 34.604 -K5A C16 C CH1 0 51.253 -28.043 34.109 -K5A C17 C CH2 0 50.823 -28.728 32.824 -K5A C18 C CH2 0 49.765 -29.795 33.094 -K5A C20 C CH2 0 49.226 -31.832 34.284 -K5A C21 C CR6 0 49.771 -33.045 35.002 -K5A C22 C CR16 0 50.783 -33.806 34.432 -K5A C23 C CR16 0 51.295 -34.917 35.084 -K5A C24 C CR6 0 50.793 -35.272 36.327 -K5A C29 C CR16 0 49.786 -34.521 36.914 -K5A C30 C CR16 0 49.284 -33.413 36.250 -K5A C31 C CH2 0 50.535 -30.092 35.345 -K5A C32 C CH2 0 51.644 -29.073 35.154 -K5A C34 C CR56 0 53.432 -23.830 34.724 -K5A C35 C CR15 0 54.086 -22.646 34.297 -K5A C36 C CR15 0 54.140 -21.726 35.269 -K5A C38 C CR56 0 52.999 -23.743 36.074 -K5A N06 N NSP 0 47.979 -29.556 40.610 -K5A N13 N NRD6 0 52.128 -25.944 35.888 -K5A N15 N NH1 0 52.338 -27.095 33.874 -K5A N19 N NT 0 50.221 -30.769 34.086 -K5A N26 N NT2 0 51.916 -37.756 36.075 -K5A N33 N NRD6 0 53.212 -24.949 33.985 -K5A O11 O O2 0 51.913 -24.783 37.919 -K5A O27 O O 0 50.362 -37.283 37.899 -K5A O28 O O 0 52.609 -36.261 37.880 -K5A S25 S S3 0 51.440 -36.685 37.168 -K5A S37 S S2 0 53.423 -22.254 36.681 -K5A H1 H H 0 48.137 -24.489 37.720 -K5A H2 H H 0 49.462 -24.274 36.880 -K5A H3 H H 0 49.306 -23.592 38.302 -K5A H4 H H 0 47.977 -26.485 38.960 -K5A H5 H H 0 51.249 -28.599 40.033 -K5A H6 H H 0 53.429 -27.787 39.670 -K5A H7 H H 0 53.589 -26.222 39.490 -K5A H8 H H 0 53.530 -27.164 38.218 -K5A H9 H H 0 50.475 -27.547 34.454 -K5A H10 H H 0 50.460 -28.057 32.205 -K5A H11 H H 0 51.605 -29.142 32.399 -K5A H12 H H 0 49.556 -30.254 32.262 -K5A H13 H H 0 48.951 -29.368 33.415 -K5A H14 H H 0 48.469 -31.469 34.794 -K5A H15 H H 0 48.883 -32.118 33.409 -K5A H16 H H 0 51.127 -33.568 33.587 -K5A H17 H H 0 51.978 -35.425 34.687 -K5A H18 H H 0 49.446 -34.761 37.756 -K5A H19 H H 0 48.599 -32.906 36.653 -K5A H20 H H 0 49.737 -29.645 35.677 -K5A H21 H H 0 50.814 -30.744 36.010 -K5A H22 H H 0 51.825 -28.624 36.008 -K5A H23 H H 0 52.465 -29.530 34.870 -K5A H24 H H 0 54.440 -22.522 33.433 -K5A H25 H H 0 54.525 -20.867 35.215 -K5A H26 H H 0 52.897 -27.262 33.223 -K5A H28 H H 0 52.352 -38.424 36.420 -K5A H29 H H 0 51.293 -37.962 35.505 +K5A C01 C1 C CH3 0 48.829 -24.458 38.268 +K5A C02 C2 C CR6 0 49.524 -25.728 38.684 +K5A C03 C3 C CR16 0 48.823 -26.760 39.302 +K5A C04 C4 C CR6 0 49.465 -27.937 39.652 +K5A C05 C5 C CSP 0 48.734 -28.986 40.324 +K5A C07 C6 C CR16 0 50.808 -28.109 39.355 +K5A C08 C7 C CR6 0 51.532 -27.111 38.707 +K5A C09 C8 C CH3 0 52.997 -27.321 38.417 +K5A C10 C9 C CR6 0 50.846 -25.956 38.324 +K5A C12 C10 C CR6 0 52.181 -24.852 36.526 +K5A C14 C11 C CR6 0 52.595 -25.890 34.489 +K5A C16 C12 C CH1 0 51.328 -27.956 33.875 +K5A C17 C13 C CH2 0 50.800 -28.637 32.610 +K5A C18 C14 C CH2 0 49.794 -29.738 32.949 +K5A C20 C15 C CH2 0 49.329 -31.782 34.226 +K5A C21 C16 C CR6 0 49.863 -32.938 35.039 +K5A C22 C17 C CR16 0 50.889 -33.733 34.539 +K5A C23 C18 C CR16 0 51.398 -34.786 35.276 +K5A C24 C19 C CR6 0 50.878 -35.059 36.533 +K5A C29 C20 C CR16 0 49.861 -34.270 37.054 +K5A C30 C21 C CR16 0 49.361 -33.220 36.307 +K5A C31 C22 C CH2 0 50.811 -30.055 35.157 +K5A C32 C23 C CH2 0 51.871 -29.008 34.841 +K5A C34 C24 C CR56 0 53.784 -23.975 34.967 +K5A C35 C25 C CR15 0 54.723 -22.907 34.764 +K5A C36 C26 C CR15 0 54.763 -22.043 35.811 +K5A C38 C27 C CR56 0 53.125 -23.874 36.204 +K5A N06 N1 N NSP 0 48.156 -29.819 40.852 +K5A N13 N2 N N20 0 51.941 -25.843 35.668 +K5A N15 N3 N NH1 0 52.331 -26.904 33.646 +K5A N19 N4 N N30 0 50.316 -30.714 33.931 +K5A N26 N5 N N32 0 51.940 -37.595 36.495 +K5A N33 N6 N N20 0 53.520 -24.997 34.096 +K5A O11 O1 O O 0 51.492 -24.844 37.707 +K5A O27 O2 O O 0 50.473 -36.901 38.307 +K5A O28 O3 O O 0 52.724 -35.942 38.105 +K5A S25 S1 S S3 0 51.526 -36.403 37.484 +K5A S37 S2 S S2 0 53.674 -22.489 37.064 +K5A H1 H1 H H 0 47.884 -24.504 38.493 +K5A H2 H2 H H 0 48.919 -24.336 37.308 +K5A H3 H3 H H 0 49.232 -23.702 38.727 +K5A H4 H4 H H 0 47.907 -26.637 39.501 +K5A H5 H5 H H 0 51.249 -28.910 39.594 +K5A H6 H6 H H 0 53.360 -28.004 39.006 +K5A H7 H7 H H 0 53.479 -26.489 38.562 +K5A H8 H8 H H 0 53.112 -27.598 37.494 +K5A H9 H9 H H 0 50.548 -27.532 34.309 +K5A H10 H10 H H 0 50.367 -27.963 32.037 +K5A H11 H11 H H 0 51.555 -29.023 32.107 +K5A H12 H12 H H 0 49.562 -30.207 32.125 +K5A H13 H13 H H 0 48.977 -29.328 33.296 +K5A H14 H14 H H 0 48.981 -32.139 33.378 +K5A H15 H15 H H 0 48.553 -31.388 34.688 +K5A H16 H16 H H 0 51.244 -33.553 33.683 +K5A H17 H17 H H 0 52.086 -35.316 34.925 +K5A H18 H18 H H 0 49.512 -34.451 37.904 +K5A H19 H19 H H 0 48.668 -32.688 36.664 +K5A H20 H20 H H 0 51.205 -30.717 35.752 +K5A H21 H21 H H 0 50.067 -29.632 35.631 +K5A H22 H22 H H 0 52.156 -28.569 35.675 +K5A H23 H23 H H 0 52.661 -29.445 34.443 +K5A H24 H24 H H 0 55.261 -22.810 33.989 +K5A H25 H25 H H 0 55.318 -21.279 35.862 +K5A H26 H26 H H 0 52.798 -26.933 32.927 +K5A H28 H28 H H 0 52.581 -37.400 35.957 +K5A H29 H29 H H 0 51.989 -38.360 36.884 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +K5A C01 C(C[6a]C[6a]2)(H)3 +K5A C02 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CH3){1|C<2>,1|C<3>,1|C<4>} +K5A C03 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|O<2>} +K5A C04 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|C<4>} +K5A C05 C(C[6a]C[6a]2)(N) +K5A C07 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|O<2>} +K5A C08 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CH3){1|C<2>,1|C<3>,1|C<4>} +K5A C09 C(C[6a]C[6a]2)(H)3 +K5A C10 C[6a](C[6a]C[6a]C)2(OC[6a]){1|C<3>,2|H<1>} +K5A C12 C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]C[6a])(OC[6a]){1|N<2>,1|N<3>,2|C<3>} +K5A C14 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(NC[6]H){1|O<2>,2|C<3>} +K5A C16 C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|N<3>,4|H<1>} +K5A C17 C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +K5A C18 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +K5A C20 C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +K5A C21 C[6a](C[6a]C[6a]H)2(CN[6]HH){1|C<3>,2|H<1>} +K5A C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +K5A C23 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +K5A C24 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +K5A C29 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +K5A C30 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +K5A C31 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +K5A C32 C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +K5A C34 C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(N[6a]C[6a]){1|H<1>,1|N<2>,1|N<3>,1|O<2>} +K5A C35 C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]H)(H){2|C<3>} +K5A C36 C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){1|C<3>,1|N<2>} +K5A C38 C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]O)(S[5a]C[5a]){1|C<3>,2|H<1>} +K5A N06 N(CC[6a]) +K5A N13 N[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]N){1|C<3>,1|S<2>} +K5A N15 N(C[6a]N[6a]2)(C[6]C[6]2H)(H) +K5A N19 N[6](C[6]C[6]HH)2(CC[6a]HH){1|C<4>,4|H<1>} +K5A N26 N(SC[6a]OO)(H)2 +K5A N33 N[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]N[6a]N){1|H<1>,1|S<2>,2|C<3>} +K5A O11 O(C[6a]C[5a,6a]N[6a])(C[6a]C[6a]2) +K5A O27 O(SC[6a]NO) +K5A O28 O(SC[6a]NO) +K5A S25 S(C[6a]C[6a]2)(NHH)(O)2 +K5A S37 S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,1|O<2>,2|N<2>} +K5A H1 H(CC[6a]HH) +K5A H2 H(CC[6a]HH) +K5A H3 H(CC[6a]HH) +K5A H4 H(C[6a]C[6a]2) +K5A H5 H(C[6a]C[6a]2) +K5A H6 H(CC[6a]HH) +K5A H7 H(CC[6a]HH) +K5A H8 H(CC[6a]HH) +K5A H9 H(C[6]C[6]2N) +K5A H10 H(C[6]C[6]2H) +K5A H11 H(C[6]C[6]2H) +K5A H12 H(C[6]C[6]N[6]H) +K5A H13 H(C[6]C[6]N[6]H) +K5A H14 H(CC[6a]N[6]H) +K5A H15 H(CC[6a]N[6]H) +K5A H16 H(C[6a]C[6a]2) +K5A H17 H(C[6a]C[6a]2) +K5A H18 H(C[6a]C[6a]2) +K5A H19 H(C[6a]C[6a]2) +K5A H20 H(C[6]C[6]N[6]H) +K5A H21 H(C[6]C[6]N[6]H) +K5A H22 H(C[6]C[6]2H) +K5A H23 H(C[6]C[6]2H) +K5A H24 H(C[5a]C[5a,6a]C[5a]) +K5A H25 H(C[5a]C[5a]S[5a]) +K5A H26 H(NC[6a]C[6]) +K5A H28 H(NHS) +K5A H29 H(NHS) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -K5A C17 C18 SINGLE n 1.517 0.0183 1.517 0.0183 -K5A C16 C17 SINGLE n 1.517 0.0100 1.517 0.0100 -K5A C18 N19 SINGLE n 1.458 0.0100 1.458 0.0100 -K5A C16 N15 SINGLE n 1.457 0.0100 1.457 0.0100 -K5A C14 N15 SINGLE n 1.350 0.0189 1.350 0.0189 -K5A C16 C32 SINGLE n 1.517 0.0100 1.517 0.0100 -K5A C14 N33 SINGLE y 1.349 0.0111 1.349 0.0111 -K5A C34 N33 DOUBLE y 1.355 0.0100 1.355 0.0100 -K5A C20 N19 SINGLE n 1.465 0.0100 1.465 0.0100 -K5A C31 N19 SINGLE n 1.458 0.0100 1.458 0.0100 -K5A C34 C35 SINGLE y 1.379 0.0200 1.379 0.0200 -K5A C35 C36 DOUBLE y 1.334 0.0111 1.334 0.0111 -K5A C14 N13 DOUBLE y 1.348 0.0113 1.348 0.0113 -K5A C22 C23 DOUBLE y 1.382 0.0100 1.382 0.0100 -K5A C21 C22 SINGLE y 1.385 0.0100 1.385 0.0100 -K5A C34 C38 SINGLE y 1.399 0.0200 1.399 0.0200 -K5A C20 C21 SINGLE n 1.509 0.0100 1.509 0.0100 -K5A C31 C32 SINGLE n 1.517 0.0183 1.517 0.0183 -K5A C23 C24 SINGLE y 1.383 0.0100 1.383 0.0100 -K5A N26 S25 SINGLE n 1.603 0.0110 1.603 0.0110 -K5A C21 C30 DOUBLE y 1.385 0.0100 1.385 0.0100 -K5A C36 S37 SINGLE y 1.695 0.0200 1.695 0.0200 -K5A C12 N13 SINGLE y 1.325 0.0125 1.325 0.0125 -K5A C24 S25 SINGLE n 1.766 0.0100 1.766 0.0100 -K5A C24 C29 DOUBLE y 1.383 0.0100 1.383 0.0100 -K5A C12 C38 DOUBLE y 1.399 0.0120 1.399 0.0120 -K5A C38 S37 SINGLE y 1.695 0.0200 1.695 0.0200 -K5A C29 C30 SINGLE y 1.382 0.0100 1.382 0.0100 -K5A C12 O11 SINGLE n 1.362 0.0100 1.362 0.0100 -K5A O28 S25 DOUBLE n 1.433 0.0100 1.433 0.0100 -K5A O27 S25 DOUBLE n 1.433 0.0100 1.433 0.0100 -K5A C01 C02 SINGLE n 1.503 0.0112 1.503 0.0112 -K5A C10 O11 SINGLE n 1.390 0.0131 1.390 0.0131 -K5A C02 C10 DOUBLE y 1.389 0.0100 1.389 0.0100 -K5A C02 C03 SINGLE y 1.387 0.0100 1.387 0.0100 -K5A C08 C10 SINGLE y 1.389 0.0100 1.389 0.0100 -K5A C03 C04 DOUBLE y 1.388 0.0100 1.388 0.0100 -K5A C08 C09 SINGLE n 1.503 0.0112 1.503 0.0112 -K5A C07 C08 DOUBLE y 1.387 0.0100 1.387 0.0100 -K5A C04 C07 SINGLE y 1.388 0.0100 1.388 0.0100 -K5A C04 C05 SINGLE n 1.441 0.0104 1.441 0.0104 -K5A C05 N06 TRIPLE n 1.149 0.0200 1.149 0.0200 -K5A C01 H1 SINGLE n 1.089 0.0100 0.971 0.0135 -K5A C01 H2 SINGLE n 1.089 0.0100 0.971 0.0135 -K5A C01 H3 SINGLE n 1.089 0.0100 0.971 0.0135 -K5A C03 H4 SINGLE n 1.082 0.0130 0.944 0.0123 -K5A C07 H5 SINGLE n 1.082 0.0130 0.944 0.0123 -K5A C09 H6 SINGLE n 1.089 0.0100 0.971 0.0135 -K5A C09 H7 SINGLE n 1.089 0.0100 0.971 0.0135 -K5A C09 H8 SINGLE n 1.089 0.0100 0.971 0.0135 -K5A C16 H9 SINGLE n 1.089 0.0100 0.985 0.0100 -K5A C17 H10 SINGLE n 1.089 0.0100 0.982 0.0100 -K5A C17 H11 SINGLE n 1.089 0.0100 0.982 0.0100 -K5A C18 H12 SINGLE n 1.089 0.0100 0.973 0.0129 -K5A C18 H13 SINGLE n 1.089 0.0100 0.973 0.0129 -K5A C20 H14 SINGLE n 1.089 0.0100 0.982 0.0103 -K5A C20 H15 SINGLE n 1.089 0.0100 0.982 0.0103 -K5A C22 H16 SINGLE n 1.082 0.0130 0.943 0.0173 -K5A C23 H17 SINGLE n 1.082 0.0130 0.940 0.0163 -K5A C29 H18 SINGLE n 1.082 0.0130 0.940 0.0163 -K5A C30 H19 SINGLE n 1.082 0.0130 0.943 0.0173 -K5A C31 H20 SINGLE n 1.089 0.0100 0.973 0.0129 -K5A C31 H21 SINGLE n 1.089 0.0100 0.973 0.0129 -K5A C32 H22 SINGLE n 1.089 0.0100 0.982 0.0100 -K5A C32 H23 SINGLE n 1.089 0.0100 0.982 0.0100 -K5A C35 H24 SINGLE n 1.082 0.0130 0.942 0.0149 -K5A C36 H25 SINGLE n 1.082 0.0130 0.942 0.0200 -K5A N15 H26 SINGLE n 1.016 0.0100 0.873 0.0200 -K5A N26 H28 SINGLE n 1.036 0.0160 0.869 0.0200 -K5A N26 H29 SINGLE n 1.036 0.0160 0.869 0.0200 +K5A C17 C18 SINGLE n 1.520 0.0101 1.520 0.0101 +K5A C16 C17 SINGLE n 1.518 0.0127 1.518 0.0127 +K5A C18 N19 SINGLE n 1.460 0.0100 1.460 0.0100 +K5A C16 N15 SINGLE n 1.462 0.0100 1.462 0.0100 +K5A C14 N15 SINGLE n 1.334 0.0100 1.334 0.0100 +K5A C16 C32 SINGLE n 1.518 0.0127 1.518 0.0127 +K5A C14 N33 SINGLE y 1.341 0.0134 1.341 0.0134 +K5A C34 N33 DOUBLE y 1.365 0.0200 1.365 0.0200 +K5A C20 N19 SINGLE n 1.467 0.0103 1.467 0.0103 +K5A C31 N19 SINGLE n 1.460 0.0100 1.460 0.0100 +K5A C34 C35 SINGLE y 1.432 0.0100 1.432 0.0100 +K5A C35 C36 DOUBLE y 1.347 0.0200 1.347 0.0200 +K5A C14 N13 DOUBLE y 1.346 0.0102 1.346 0.0102 +K5A C22 C23 DOUBLE y 1.382 0.0100 1.382 0.0100 +K5A C21 C22 SINGLE y 1.390 0.0115 1.390 0.0115 +K5A C34 C38 SINGLE y 1.403 0.0186 1.403 0.0186 +K5A C20 C21 SINGLE n 1.506 0.0100 1.506 0.0100 +K5A C31 C32 SINGLE n 1.520 0.0101 1.520 0.0101 +K5A C23 C24 SINGLE y 1.387 0.0100 1.387 0.0100 +K5A N26 S25 SINGLE n 1.602 0.0108 1.602 0.0108 +K5A C21 C30 DOUBLE y 1.390 0.0115 1.390 0.0115 +K5A C36 S37 SINGLE y 1.723 0.0128 1.723 0.0128 +K5A C12 N13 SINGLE y 1.332 0.0146 1.332 0.0146 +K5A C24 S25 SINGLE n 1.767 0.0100 1.767 0.0100 +K5A C24 C29 DOUBLE y 1.387 0.0100 1.387 0.0100 +K5A C12 C38 DOUBLE y 1.398 0.0100 1.398 0.0100 +K5A C38 S37 SINGLE y 1.725 0.0110 1.725 0.0110 +K5A C29 C30 SINGLE y 1.382 0.0100 1.382 0.0100 +K5A C12 O11 SINGLE n 1.362 0.0103 1.362 0.0103 +K5A O28 S25 DOUBLE n 1.426 0.0100 1.426 0.0100 +K5A O27 S25 DOUBLE n 1.426 0.0100 1.426 0.0100 +K5A C01 C02 SINGLE n 1.503 0.0116 1.503 0.0116 +K5A C10 O11 SINGLE n 1.397 0.0200 1.397 0.0200 +K5A C02 C10 DOUBLE y 1.387 0.0100 1.387 0.0100 +K5A C02 C03 SINGLE y 1.391 0.0100 1.391 0.0100 +K5A C08 C10 SINGLE y 1.387 0.0100 1.387 0.0100 +K5A C03 C04 DOUBLE y 1.389 0.0100 1.389 0.0100 +K5A C08 C09 SINGLE n 1.503 0.0116 1.503 0.0116 +K5A C07 C08 DOUBLE y 1.391 0.0100 1.391 0.0100 +K5A C04 C07 SINGLE y 1.389 0.0100 1.389 0.0100 +K5A C04 C05 SINGLE n 1.444 0.0100 1.444 0.0100 +K5A C05 N06 TRIPLE n 1.143 0.0104 1.143 0.0104 +K5A C01 H1 SINGLE n 1.092 0.0100 0.972 0.0144 +K5A C01 H2 SINGLE n 1.092 0.0100 0.972 0.0144 +K5A C01 H3 SINGLE n 1.092 0.0100 0.972 0.0144 +K5A C03 H4 SINGLE n 1.085 0.0150 0.945 0.0132 +K5A C07 H5 SINGLE n 1.085 0.0150 0.945 0.0132 +K5A C09 H6 SINGLE n 1.092 0.0100 0.972 0.0144 +K5A C09 H7 SINGLE n 1.092 0.0100 0.972 0.0144 +K5A C09 H8 SINGLE n 1.092 0.0100 0.972 0.0144 +K5A C16 H9 SINGLE n 1.092 0.0100 0.987 0.0100 +K5A C17 H10 SINGLE n 1.092 0.0100 0.986 0.0100 +K5A C17 H11 SINGLE n 1.092 0.0100 0.986 0.0100 +K5A C18 H12 SINGLE n 1.092 0.0100 0.973 0.0187 +K5A C18 H13 SINGLE n 1.092 0.0100 0.973 0.0187 +K5A C20 H14 SINGLE n 1.092 0.0100 0.982 0.0141 +K5A C20 H15 SINGLE n 1.092 0.0100 0.982 0.0141 +K5A C22 H16 SINGLE n 1.085 0.0150 0.944 0.0143 +K5A C23 H17 SINGLE n 1.085 0.0150 0.937 0.0168 +K5A C29 H18 SINGLE n 1.085 0.0150 0.937 0.0168 +K5A C30 H19 SINGLE n 1.085 0.0150 0.944 0.0143 +K5A C31 H20 SINGLE n 1.092 0.0100 0.973 0.0187 +K5A C31 H21 SINGLE n 1.092 0.0100 0.973 0.0187 +K5A C32 H22 SINGLE n 1.092 0.0100 0.986 0.0100 +K5A C32 H23 SINGLE n 1.092 0.0100 0.986 0.0100 +K5A C35 H24 SINGLE n 1.085 0.0150 0.948 0.0126 +K5A C36 H25 SINGLE n 1.085 0.0150 0.945 0.0100 +K5A N15 H26 SINGLE n 1.013 0.0120 0.854 0.0171 +K5A N26 H28 SINGLE n 1.018 0.0520 0.860 0.0200 +K5A N26 H29 SINGLE n 1.018 0.0520 0.860 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -174,128 +246,129 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -K5A C02 C01 H1 109.597 1.50 -K5A C02 C01 H2 109.597 1.50 -K5A C02 C01 H3 109.597 1.50 -K5A H1 C01 H2 109.348 1.50 -K5A H1 C01 H3 109.348 1.50 -K5A H2 C01 H3 109.348 1.50 -K5A C01 C02 C10 121.095 1.50 -K5A C01 C02 C03 121.066 1.50 -K5A C10 C02 C03 117.839 1.50 -K5A C02 C03 C04 120.964 1.50 -K5A C02 C03 H4 118.926 1.50 -K5A C04 C03 H4 120.110 1.50 -K5A C03 C04 C07 119.133 1.50 -K5A C03 C04 C05 120.434 1.50 -K5A C07 C04 C05 120.434 1.50 -K5A C04 C05 N06 177.968 1.50 -K5A C08 C07 C04 120.964 1.50 -K5A C08 C07 H5 118.926 1.50 -K5A C04 C07 H5 120.110 1.50 -K5A C10 C08 C09 121.095 1.50 -K5A C10 C08 C07 117.839 1.50 -K5A C09 C08 C07 121.066 1.50 -K5A C08 C09 H6 109.597 1.50 -K5A C08 C09 H7 109.597 1.50 -K5A C08 C09 H8 109.597 1.50 -K5A H6 C09 H7 109.348 1.50 -K5A H6 C09 H8 109.348 1.50 -K5A H7 C09 H8 109.348 1.50 -K5A O11 C10 C02 118.370 1.60 -K5A O11 C10 C08 118.370 1.60 -K5A C02 C10 C08 123.260 1.50 -K5A N13 C12 C38 119.950 1.80 -K5A N13 C12 O11 119.834 2.70 -K5A C38 C12 O11 120.216 3.00 -K5A N15 C14 N33 117.314 1.62 -K5A N15 C14 N13 117.314 1.62 -K5A N33 C14 N13 125.372 1.50 -K5A C17 C16 N15 111.209 2.04 -K5A C17 C16 C32 110.769 1.50 -K5A C17 C16 H9 107.655 1.50 -K5A N15 C16 C32 111.209 2.04 -K5A N15 C16 H9 108.206 1.50 -K5A C32 C16 H9 107.655 1.50 -K5A C18 C17 C16 110.795 1.50 -K5A C18 C17 H10 109.507 1.50 -K5A C18 C17 H11 109.507 1.50 -K5A C16 C17 H10 109.341 1.50 -K5A C16 C17 H11 109.341 1.50 -K5A H10 C17 H11 108.048 1.50 -K5A C17 C18 N19 111.032 1.50 -K5A C17 C18 H12 109.494 1.50 -K5A C17 C18 H13 109.494 1.50 -K5A N19 C18 H12 109.373 1.50 -K5A N19 C18 H13 109.373 1.50 -K5A H12 C18 H13 108.159 1.50 -K5A N19 C20 C21 113.287 1.50 -K5A N19 C20 H14 108.958 1.50 -K5A N19 C20 H15 108.958 1.50 -K5A C21 C20 H14 109.108 1.50 -K5A C21 C20 H15 109.108 1.50 -K5A H14 C20 H15 107.841 1.50 -K5A C22 C21 C20 120.664 1.50 -K5A C22 C21 C30 118.671 1.50 -K5A C20 C21 C30 120.664 1.50 -K5A C23 C22 C21 120.912 1.50 -K5A C23 C22 H16 119.383 1.50 -K5A C21 C22 H16 119.705 1.50 -K5A C22 C23 C24 119.524 1.50 -K5A C22 C23 H17 120.286 1.50 -K5A C24 C23 H17 120.191 1.50 -K5A C23 C24 S25 119.771 1.50 -K5A C23 C24 C29 120.458 1.50 -K5A S25 C24 C29 119.771 1.50 -K5A C24 C29 C30 119.524 1.50 -K5A C24 C29 H18 120.191 1.50 -K5A C30 C29 H18 120.286 1.50 -K5A C21 C30 C29 120.912 1.50 -K5A C21 C30 H19 119.705 1.50 -K5A C29 C30 H19 119.383 1.50 -K5A N19 C31 C32 111.032 1.50 -K5A N19 C31 H20 109.373 1.50 -K5A N19 C31 H21 109.373 1.50 -K5A C32 C31 H20 109.494 1.50 -K5A C32 C31 H21 109.494 1.50 -K5A H20 C31 H21 108.159 1.50 -K5A C16 C32 C31 110.795 1.50 -K5A C16 C32 H22 109.341 1.50 -K5A C16 C32 H23 109.341 1.50 -K5A C31 C32 H22 109.507 1.50 -K5A C31 C32 H23 109.507 1.50 -K5A H22 C32 H23 108.048 1.50 -K5A N33 C34 C35 128.988 1.50 -K5A N33 C34 C38 123.290 1.50 -K5A C35 C34 C38 107.721 1.70 -K5A C34 C35 C36 107.870 1.50 -K5A C34 C35 H24 126.086 1.50 -K5A C36 C35 H24 126.044 1.50 -K5A C35 C36 S37 108.136 3.00 -K5A C35 C36 H25 128.560 2.40 -K5A S37 C36 H25 123.304 3.00 -K5A C34 C38 C12 118.084 1.50 -K5A C34 C38 S37 108.136 3.00 -K5A C12 C38 S37 133.780 3.00 -K5A C14 N13 C12 117.424 1.50 -K5A C16 N15 C14 123.282 2.33 -K5A C16 N15 H26 118.872 1.57 -K5A C14 N15 H26 117.846 2.15 -K5A C18 N19 C20 110.624 1.50 -K5A C18 N19 C31 109.879 1.50 -K5A C20 N19 C31 110.624 1.50 -K5A S25 N26 H28 113.070 3.00 -K5A S25 N26 H29 113.070 3.00 -K5A H28 N26 H29 115.993 3.00 -K5A C14 N33 C34 115.880 1.50 -K5A C12 O11 C10 119.159 2.44 -K5A N26 S25 C24 108.480 1.50 -K5A N26 S25 O28 107.154 1.50 -K5A N26 S25 O27 107.154 1.50 -K5A C24 S25 O28 107.472 1.50 -K5A C24 S25 O27 107.472 1.50 -K5A O28 S25 O27 118.954 1.50 -K5A C36 S37 C38 108.136 3.00 +K5A C02 C01 H1 109.613 1.50 +K5A C02 C01 H2 109.613 1.50 +K5A C02 C01 H3 109.613 1.50 +K5A H1 C01 H2 109.334 1.91 +K5A H1 C01 H3 109.334 1.91 +K5A H2 C01 H3 109.334 1.91 +K5A C01 C02 C10 121.025 1.50 +K5A C01 C02 C03 121.158 1.50 +K5A C10 C02 C03 117.817 1.50 +K5A C02 C03 C04 120.632 1.50 +K5A C02 C03 H4 118.975 1.50 +K5A C04 C03 H4 120.393 1.50 +K5A C03 C04 C07 120.373 1.50 +K5A C03 C04 C05 119.814 1.50 +K5A C07 C04 C05 119.814 1.50 +K5A C04 C05 N06 180.000 3.00 +K5A C08 C07 C04 120.632 1.50 +K5A C08 C07 H5 118.975 1.50 +K5A C04 C07 H5 120.393 1.50 +K5A C10 C08 C09 121.025 1.50 +K5A C10 C08 C07 117.817 1.50 +K5A C09 C08 C07 121.158 1.50 +K5A C08 C09 H6 109.613 1.50 +K5A C08 C09 H7 109.613 1.50 +K5A C08 C09 H8 109.613 1.50 +K5A H6 C09 H7 109.334 1.91 +K5A H6 C09 H8 109.334 1.91 +K5A H7 C09 H8 109.334 1.91 +K5A O11 C10 C02 118.635 2.17 +K5A O11 C10 C08 118.635 2.17 +K5A C02 C10 C08 122.729 1.81 +K5A N13 C12 C38 120.083 1.50 +K5A N13 C12 O11 119.814 3.00 +K5A C38 C12 O11 120.103 3.00 +K5A N15 C14 N33 116.858 3.00 +K5A N15 C14 N13 117.645 1.50 +K5A N33 C14 N13 125.498 1.50 +K5A C17 C16 N15 110.857 3.00 +K5A C17 C16 C32 110.630 1.50 +K5A C17 C16 H9 107.760 1.78 +K5A N15 C16 C32 110.857 3.00 +K5A N15 C16 H9 108.274 1.50 +K5A C32 C16 H9 107.760 1.78 +K5A C18 C17 C16 110.411 1.50 +K5A C18 C17 H10 109.588 1.50 +K5A C18 C17 H11 109.588 1.50 +K5A C16 C17 H10 109.327 1.50 +K5A C16 C17 H11 109.327 1.50 +K5A H10 C17 H11 108.077 1.50 +K5A C17 C18 N19 110.962 1.50 +K5A C17 C18 H12 109.461 1.50 +K5A C17 C18 H13 109.461 1.50 +K5A N19 C18 H12 109.362 1.50 +K5A N19 C18 H13 109.362 1.50 +K5A H12 C18 H13 108.220 1.50 +K5A N19 C20 C21 113.381 1.82 +K5A N19 C20 H14 108.907 1.50 +K5A N19 C20 H15 108.907 1.50 +K5A C21 C20 H14 109.210 1.50 +K5A C21 C20 H15 109.210 1.50 +K5A H14 C20 H15 107.874 3.00 +K5A C22 C21 C20 120.622 1.61 +K5A C22 C21 C30 118.756 1.50 +K5A C20 C21 C30 120.622 1.61 +K5A C23 C22 C21 120.892 1.50 +K5A C23 C22 H16 119.386 1.50 +K5A C21 C22 H16 119.722 1.50 +K5A C22 C23 C24 119.460 1.50 +K5A C22 C23 H17 120.328 1.50 +K5A C24 C23 H17 120.211 1.50 +K5A C23 C24 S25 119.731 1.50 +K5A C23 C24 C29 120.538 1.50 +K5A S25 C24 C29 119.731 1.50 +K5A C24 C29 C30 119.460 1.50 +K5A C24 C29 H18 120.211 1.50 +K5A C30 C29 H18 120.328 1.50 +K5A C21 C30 C29 120.892 1.50 +K5A C21 C30 H19 119.722 1.50 +K5A C29 C30 H19 119.386 1.50 +K5A N19 C31 C32 110.962 1.50 +K5A N19 C31 H20 109.362 1.50 +K5A N19 C31 H21 109.362 1.50 +K5A C32 C31 H20 109.461 1.50 +K5A C32 C31 H21 109.461 1.50 +K5A H20 C31 H21 108.220 1.50 +K5A C16 C32 C31 110.411 1.50 +K5A C16 C32 H22 109.327 1.50 +K5A C16 C32 H23 109.327 1.50 +K5A C31 C32 H22 109.588 1.50 +K5A C31 C32 H23 109.588 1.50 +K5A H22 C32 H23 108.077 1.50 +K5A N33 C34 C35 127.187 3.00 +K5A N33 C34 C38 121.893 1.50 +K5A C35 C34 C38 110.920 1.50 +K5A C34 C35 C36 110.768 1.50 +K5A C34 C35 H24 125.624 3.00 +K5A C36 C35 H24 123.608 1.50 +K5A C35 C36 S37 112.015 1.50 +K5A C35 C36 H25 125.084 3.00 +K5A S37 C36 H25 122.901 3.00 +K5A C34 C38 C12 118.325 1.50 +K5A C34 C38 S37 111.182 1.50 +K5A C12 C38 S37 130.493 3.00 +K5A C14 N13 C12 118.075 1.50 +K5A C16 N15 C14 123.381 1.50 +K5A C16 N15 H26 119.142 1.50 +K5A C14 N15 H26 117.476 2.08 +K5A C18 N19 C20 110.531 1.50 +K5A C18 N19 C31 109.985 1.50 +K5A C20 N19 C31 110.531 1.50 +K5A S25 N26 H28 113.417 3.00 +K5A S25 N26 H29 113.417 3.00 +K5A H28 N26 H29 116.246 3.00 +K5A C14 N33 C34 116.126 1.50 +K5A C12 O11 C10 118.927 3.00 +K5A N26 S25 C24 108.409 1.50 +K5A N26 S25 O28 107.150 1.50 +K5A N26 S25 O27 107.150 1.50 +K5A C24 S25 O28 107.403 1.50 +K5A C24 S25 O27 107.403 1.50 +K5A O28 S25 O27 119.006 1.50 +K5A C36 S37 C38 95.115 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -306,45 +379,45 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -K5A sp2_sp3_19 C10 C02 C01 H1 150.000 10.0 6 -K5A const_24 N15 C14 N13 C12 180.000 10.0 2 -K5A sp2_sp2_1 N33 C14 N15 C16 180.000 5.0 2 -K5A const_26 N15 C14 N33 C34 180.000 10.0 2 -K5A sp3_sp3_7 N15 C16 C17 C18 180.000 10.0 3 -K5A sp3_sp3_43 N15 C16 C32 C31 60.000 10.0 3 -K5A sp2_sp3_2 C14 N15 C16 C17 120.000 10.0 6 -K5A sp3_sp3_10 C16 C17 C18 N19 -60.000 10.0 3 -K5A sp3_sp3_20 C17 C18 N19 C20 180.000 10.0 3 -K5A sp2_sp3_8 C22 C21 C20 N19 -90.000 10.0 6 -K5A sp3_sp3_50 C21 C20 N19 C18 -60.000 10.0 3 -K5A const_35 C20 C21 C22 C23 180.000 10.0 2 -K5A const_67 C20 C21 C30 C29 180.000 10.0 2 -K5A const_37 C21 C22 C23 C24 0.000 10.0 2 -K5A const_42 C22 C23 C24 S25 180.000 10.0 2 -K5A const_47 S25 C24 C29 C30 180.000 10.0 2 -K5A sp2_sp3_15 C23 C24 S25 N26 30.000 10.0 6 -K5A const_49 C24 C29 C30 C21 0.000 10.0 2 -K5A const_75 C01 C02 C03 C04 180.000 10.0 2 -K5A const_sp2_sp2_4 C01 C02 C10 O11 0.000 5.0 2 -K5A sp3_sp3_31 N19 C31 C32 C16 60.000 10.0 3 -K5A sp3_sp3_26 C32 C31 N19 C20 60.000 10.0 3 -K5A const_55 N33 C34 C35 C36 180.000 10.0 2 -K5A const_29 N33 C34 C38 C12 0.000 10.0 2 -K5A const_28 C35 C34 N33 C14 180.000 10.0 2 -K5A const_57 C34 C35 C36 S37 0.000 10.0 2 -K5A const_61 C35 C36 S37 C38 0.000 10.0 2 -K5A const_63 C34 C38 S37 C36 0.000 10.0 2 -K5A const_18 C02 C03 C04 C05 180.000 10.0 2 -K5A sp3_sp3_56 H28 N26 S25 O28 -60.000 10.0 3 -K5A other_tor_1 N06 C05 C04 C03 90.000 10.0 1 -K5A const_15 C05 C04 C07 C08 180.000 10.0 2 -K5A const_10 C04 C07 C08 C09 180.000 10.0 2 -K5A sp2_sp3_25 C10 C08 C09 H6 150.000 10.0 6 -K5A const_sp2_sp2_8 C09 C08 C10 O11 0.000 5.0 2 -K5A sp2_sp2_7 C02 C10 O11 C12 180.000 5.0 2 -K5A const_71 O11 C12 C38 C34 180.000 10.0 2 -K5A const_22 O11 C12 N13 C14 180.000 10.0 2 -K5A sp2_sp2_5 N13 C12 O11 C10 180.000 5.0 2 +K5A sp2_sp3_1 C10 C02 C01 H1 150.000 20.0 6 +K5A const_0 N15 C14 N13 C12 180.000 0.0 1 +K5A sp2_sp2_1 N33 C14 N15 C16 180.000 5.0 2 +K5A const_1 N15 C14 N33 C34 180.000 0.0 1 +K5A sp3_sp3_1 N15 C16 C17 C18 180.000 10.0 3 +K5A sp3_sp3_2 N15 C16 C32 C31 60.000 10.0 3 +K5A sp2_sp3_2 C14 N15 C16 C17 120.000 20.0 6 +K5A sp3_sp3_3 C16 C17 C18 N19 -60.000 10.0 3 +K5A sp3_sp3_4 C17 C18 N19 C20 180.000 10.0 3 +K5A sp2_sp3_3 C22 C21 C20 N19 -90.000 20.0 6 +K5A sp3_sp3_5 C21 C20 N19 C18 -60.000 10.0 3 +K5A const_2 C20 C21 C22 C23 180.000 0.0 1 +K5A const_3 C20 C21 C30 C29 180.000 0.0 1 +K5A const_4 C21 C22 C23 C24 0.000 0.0 1 +K5A const_5 C22 C23 C24 S25 180.000 0.0 1 +K5A const_6 S25 C24 C29 C30 180.000 0.0 1 +K5A sp2_sp3_4 C23 C24 S25 N26 30.000 20.0 6 +K5A const_7 C24 C29 C30 C21 0.000 0.0 1 +K5A const_8 C01 C02 C03 C04 180.000 0.0 1 +K5A const_9 C01 C02 C10 O11 0.000 0.0 1 +K5A sp3_sp3_6 N19 C31 C32 C16 60.000 10.0 3 +K5A sp3_sp3_7 C32 C31 N19 C20 60.000 10.0 3 +K5A const_10 N33 C34 C35 C36 180.000 0.0 1 +K5A const_11 N33 C34 C38 C12 0.000 0.0 1 +K5A const_12 C35 C34 N33 C14 180.000 0.0 1 +K5A const_13 C34 C35 C36 S37 0.000 0.0 1 +K5A const_14 C35 C36 S37 C38 0.000 0.0 1 +K5A const_15 C34 C38 S37 C36 0.000 0.0 1 +K5A const_16 C02 C03 C04 C05 180.000 0.0 1 +K5A sp3_sp3_8 H28 N26 S25 O28 -60.000 10.0 3 +K5A const_17 C05 C04 C07 C08 180.000 0.0 1 +K5A const_18 C04 C07 C08 C09 180.000 0.0 1 +K5A sp2_sp3_5 C10 C08 C09 H6 150.000 20.0 6 +K5A const_19 C09 C08 C10 O11 0.000 0.0 1 +K5A sp2_sp2_2 C02 C10 O11 C12 180.000 5.0 2 +K5A const_20 O11 C12 C38 C34 180.000 0.0 1 +K5A const_21 O11 C12 N13 C14 180.000 0.0 1 +K5A sp2_sp2_3 N13 C12 O11 C10 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -353,74 +426,118 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -K5A chir_1 C16 N15 C17 C32 both -K5A chir_2 N19 C20 C18 C31 both -K5A chir_3 S25 O28 O27 N26 both +K5A chir_1 C16 N15 C17 C32 both +K5A chir_2 N19 C20 C18 C31 both +K5A chir_3 S25 O28 O27 N26 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -K5A plan-1 C12 0.020 -K5A plan-1 C14 0.020 -K5A plan-1 C34 0.020 -K5A plan-1 C35 0.020 -K5A plan-1 C36 0.020 -K5A plan-1 C38 0.020 -K5A plan-1 H24 0.020 -K5A plan-1 H25 0.020 -K5A plan-1 N13 0.020 -K5A plan-1 N15 0.020 -K5A plan-1 N33 0.020 -K5A plan-1 O11 0.020 -K5A plan-1 S37 0.020 -K5A plan-2 C20 0.020 -K5A plan-2 C21 0.020 -K5A plan-2 C22 0.020 -K5A plan-2 C23 0.020 -K5A plan-2 C24 0.020 -K5A plan-2 C29 0.020 -K5A plan-2 C30 0.020 -K5A plan-2 H16 0.020 -K5A plan-2 H17 0.020 -K5A plan-2 H18 0.020 -K5A plan-2 H19 0.020 -K5A plan-2 S25 0.020 -K5A plan-3 C01 0.020 -K5A plan-3 C02 0.020 -K5A plan-3 C03 0.020 -K5A plan-3 C04 0.020 -K5A plan-3 C05 0.020 -K5A plan-3 C07 0.020 -K5A plan-3 C08 0.020 -K5A plan-3 C09 0.020 -K5A plan-3 C10 0.020 -K5A plan-3 H4 0.020 -K5A plan-3 H5 0.020 -K5A plan-3 O11 0.020 -K5A plan-4 C14 0.020 -K5A plan-4 C16 0.020 -K5A plan-4 H26 0.020 -K5A plan-4 N15 0.020 +K5A plan-1 C12 0.020 +K5A plan-1 C14 0.020 +K5A plan-1 C34 0.020 +K5A plan-1 C35 0.020 +K5A plan-1 C38 0.020 +K5A plan-1 N13 0.020 +K5A plan-1 N15 0.020 +K5A plan-1 N33 0.020 +K5A plan-1 O11 0.020 +K5A plan-1 S37 0.020 +K5A plan-2 C20 0.020 +K5A plan-2 C21 0.020 +K5A plan-2 C22 0.020 +K5A plan-2 C23 0.020 +K5A plan-2 C24 0.020 +K5A plan-2 C29 0.020 +K5A plan-2 C30 0.020 +K5A plan-2 H16 0.020 +K5A plan-2 H17 0.020 +K5A plan-2 H18 0.020 +K5A plan-2 H19 0.020 +K5A plan-2 S25 0.020 +K5A plan-3 C01 0.020 +K5A plan-3 C02 0.020 +K5A plan-3 C03 0.020 +K5A plan-3 C04 0.020 +K5A plan-3 C05 0.020 +K5A plan-3 C07 0.020 +K5A plan-3 C08 0.020 +K5A plan-3 C09 0.020 +K5A plan-3 C10 0.020 +K5A plan-3 H4 0.020 +K5A plan-3 H5 0.020 +K5A plan-3 O11 0.020 +K5A plan-4 C12 0.020 +K5A plan-4 C34 0.020 +K5A plan-4 C35 0.020 +K5A plan-4 C36 0.020 +K5A plan-4 C38 0.020 +K5A plan-4 H24 0.020 +K5A plan-4 H25 0.020 +K5A plan-4 N33 0.020 +K5A plan-4 S37 0.020 +K5A plan-5 C14 0.020 +K5A plan-5 C16 0.020 +K5A plan-5 H26 0.020 +K5A plan-5 N15 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +K5A ring-1 C12 YES +K5A ring-1 C14 YES +K5A ring-1 C34 YES +K5A ring-1 C38 YES +K5A ring-1 N13 YES +K5A ring-1 N33 YES +K5A ring-2 C16 NO +K5A ring-2 C17 NO +K5A ring-2 C18 NO +K5A ring-2 C31 NO +K5A ring-2 C32 NO +K5A ring-2 N19 NO +K5A ring-3 C21 YES +K5A ring-3 C22 YES +K5A ring-3 C23 YES +K5A ring-3 C24 YES +K5A ring-3 C29 YES +K5A ring-3 C30 YES +K5A ring-4 C02 YES +K5A ring-4 C03 YES +K5A ring-4 C04 YES +K5A ring-4 C07 YES +K5A ring-4 C08 YES +K5A ring-4 C10 YES +K5A ring-5 C34 YES +K5A ring-5 C35 YES +K5A ring-5 C36 YES +K5A ring-5 C38 YES +K5A ring-5 S37 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -K5A SMILES ACDLabs 12.01 Cc1c(c(cc(c1)C#N)C)Oc3c2c(ccs2)nc(n3)NC4CCN(CC4)Cc5ccc(cc5)S(N)(=O)=O -K5A InChI InChI 1.03 InChI=1S/C27H28N6O3S2/c1-17-13-20(15-28)14-18(2)24(17)36-26-25-23(9-12-37-25)31-27(32-26)30-21-7-10-33(11-8-21)16-19-3-5-22(6-4-19)38(29,34)35/h3-6,9,12-14,21H,7-8,10-11,16H2,1-2H3,(H2,29,34,35)(H,30,31,32) -K5A InChIKey InChI 1.03 ZTRXHQCTETXYCC-UHFFFAOYSA-N -K5A SMILES_CANONICAL CACTVS 3.385 Cc1cc(cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)[S](N)(=O)=O)nc5ccsc25)C#N -K5A SMILES CACTVS 3.385 Cc1cc(cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)[S](N)(=O)=O)nc5ccsc25)C#N -K5A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1cc(cc(c1Oc2c3c(ccs3)nc(n2)NC4CCN(CC4)Cc5ccc(cc5)S(=O)(=O)N)C)C#N -K5A SMILES "OpenEye OEToolkits" 2.0.6 Cc1cc(cc(c1Oc2c3c(ccs3)nc(n2)NC4CCN(CC4)Cc5ccc(cc5)S(=O)(=O)N)C)C#N +K5A SMILES ACDLabs 12.01 "Cc1c(c(cc(c1)C#N)C)Oc3c2c(ccs2)nc(n3)NC4CCN(CC4)Cc5ccc(cc5)S(N)(=O)=O" +K5A InChI InChI 1.03 "InChI=1S/C27H28N6O3S2/c1-17-13-20(15-28)14-18(2)24(17)36-26-25-23(9-12-37-25)31-27(32-26)30-21-7-10-33(11-8-21)16-19-3-5-22(6-4-19)38(29,34)35/h3-6,9,12-14,21H,7-8,10-11,16H2,1-2H3,(H2,29,34,35)(H,30,31,32)" +K5A InChIKey InChI 1.03 ZTRXHQCTETXYCC-UHFFFAOYSA-N +K5A SMILES_CANONICAL CACTVS 3.385 "Cc1cc(cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)[S](N)(=O)=O)nc5ccsc25)C#N" +K5A SMILES CACTVS 3.385 "Cc1cc(cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)[S](N)(=O)=O)nc5ccsc25)C#N" +K5A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc(c1Oc2c3c(ccs3)nc(n2)NC4CCN(CC4)Cc5ccc(cc5)S(=O)(=O)N)C)C#N" +K5A SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc(c1Oc2c3c(ccs3)nc(n2)NC4CCN(CC4)Cc5ccc(cc5)S(=O)(=O)N)C)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -K5A acedrg 243 "dictionary generator" -K5A acedrg_database 11 "data source" -K5A rdkit 2017.03.2 "Chemoinformatics tool" -K5A refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +K5A acedrg 326 "dictionary generator" +K5A acedrg_database 12 "data source" +K5A rdkit 2023.03.3 "Chemoinformatics tool" +K5A servalcat 0.4.120 'optimization tool' diff --git a/k/K6Y.cif b/k/K6Y.cif index 2e0351edb..816537423 100644 --- a/k/K6Y.cif +++ b/k/K6Y.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,145 +7,208 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -K6Y K6Y (5s,7s)-9-fluoro-10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-yn-1-yl]-N~3~-methyl-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide NON-POLYMER 56 34 . -# +K6Y K6Y "(5s,7s)-9-fluoro-10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-yn-1-yl]-N~3~-methyl-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide" NON-POLYMER 56 34 . + data_comp_K6Y -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -K6Y C4 C CR5 0 12.548 45.962 -5.091 -K6Y C14 C CR6 0 18.566 41.670 -6.914 -K6Y C11 C CR6 0 16.438 43.096 -5.789 -K6Y C7 C CT 0 13.274 45.111 -4.101 -K6Y C8 C CH3 0 12.311 44.080 -3.509 -K6Y C9 C CSP 0 14.418 44.401 -4.712 -K6Y C10 C CSP 0 15.339 43.835 -5.221 -K6Y C12 C CR16 0 16.632 43.106 -7.172 -K6Y C13 C CR6 0 17.694 42.398 -7.753 -K6Y C3 C CR15 0 12.106 47.261 -4.928 -K6Y C1 C CH3 0 10.830 48.834 -6.566 -K6Y C15 C CR16 0 18.357 41.674 -5.533 -K6Y C16 C CR6 0 17.310 42.376 -4.989 -K6Y C18 C CH1 0 19.723 40.895 -7.482 -K6Y C19 C CH2 0 20.721 41.602 -8.416 -K6Y C2 C CR5 0 11.505 47.611 -6.074 -K6Y C20 C CH1 0 19.920 41.003 -9.585 -K6Y C21 C CH2 0 19.480 39.887 -8.620 -K6Y C23 C CR5 0 17.844 42.447 -9.223 -K6Y C25 C CR5 0 17.388 42.989 -11.293 -K6Y C26 C CR5 0 18.513 42.191 -11.344 -K6Y C27 C C 0 19.299 41.752 -12.517 -K6Y C30 C CH3 0 20.514 42.424 -14.538 -K6Y C31 C C 0 16.637 43.638 -12.386 -K6Y F17 F F 0 17.130 42.361 -3.642 -K6Y N22 N NR5 0 18.801 41.849 -10.024 -K6Y N24 N NRD5 0 16.997 43.129 -9.983 -K6Y N29 N NH1 0 19.763 42.704 -13.327 -K6Y N33 N NH2 0 16.102 44.829 -12.127 -K6Y N5 N NRD5 0 12.234 45.513 -6.274 -K6Y O28 O O 0 19.481 40.550 -12.717 -K6Y O32 O O 0 16.519 43.081 -13.483 -K6Y O34 O OH1 0 13.731 45.883 -2.982 -K6Y O6 O O2 0 11.559 46.573 -6.929 -K6Y H1 H H 0 12.773 43.555 -2.833 -K6Y H2 H H 0 11.993 43.490 -4.215 -K6Y H3 H H 0 11.554 44.538 -3.104 -K6Y H4 H H 0 16.047 43.590 -7.712 -K6Y H5 H H 0 12.208 47.801 -4.163 -K6Y H6 H H 0 10.394 49.285 -5.825 -K6Y H7 H H 0 10.166 48.592 -7.232 -K6Y H8 H H 0 11.486 49.428 -6.966 -K6Y H9 H H 0 18.942 41.188 -4.976 -K6Y H10 H H 0 20.222 40.448 -6.762 -K6Y H11 H H 0 20.696 42.576 -8.376 -K6Y H12 H H 0 21.639 41.278 -8.355 -K6Y H13 H H 0 20.534 40.643 -10.280 -K6Y H14 H H 0 18.551 39.612 -8.729 -K6Y H15 H H 0 20.071 39.111 -8.614 -K6Y H16 H H 0 20.351 41.515 -14.838 -K6Y H17 H H 0 21.462 42.540 -14.365 -K6Y H18 H H 0 20.239 43.040 -15.237 -K6Y H19 H H 0 19.618 43.529 -13.132 -K6Y H20 H H 0 15.644 45.243 -12.760 -K6Y H21 H H 0 16.205 45.198 -11.328 -K6Y H22 H H 0 14.304 46.453 -3.247 +K6Y C4 C1 C CR5 0 12.596 46.005 -5.138 +K6Y C14 C2 C CR6 0 18.573 41.602 -6.870 +K6Y C11 C3 C CR6 0 16.455 43.075 -5.786 +K6Y C7 C4 C CT 0 13.343 45.189 -4.125 +K6Y C8 C5 C CH3 0 12.409 44.173 -3.451 +K6Y C9 C6 C CSP 0 14.465 44.439 -4.743 +K6Y C10 C7 C CSP 0 15.369 43.827 -5.228 +K6Y C12 C8 C CR16 0 16.684 43.081 -7.153 +K6Y C13 C9 C CR6 0 17.737 42.353 -7.725 +K6Y C3 C10 C CR15 0 12.079 47.301 -4.967 +K6Y C1 C11 C CH3 0 10.770 48.813 -6.632 +K6Y C15 C12 C CR16 0 18.343 41.595 -5.498 +K6Y C16 C13 C CR6 0 17.294 42.327 -4.979 +K6Y C18 C14 C CH1 0 19.727 40.790 -7.401 +K6Y C19 C15 C CH2 0 20.764 41.460 -8.343 +K6Y C2 C16 C CR5 0 11.493 47.623 -6.129 +K6Y C20 C17 C CH1 0 19.881 40.923 -9.507 +K6Y C21 C18 C CH2 0 19.473 39.770 -8.545 +K6Y C23 C19 C CR5 0 17.910 42.417 -9.210 +K6Y C25 C20 C CR5 0 17.497 43.047 -11.270 +K6Y C26 C21 C CR5 0 18.568 42.146 -11.356 +K6Y C27 C22 C C 0 19.348 41.752 -12.558 +K6Y C30 C23 C CH3 0 19.946 42.297 -14.901 +K6Y C31 C24 C C 0 16.701 43.769 -12.307 +K6Y F17 F1 F F 0 17.078 42.314 -3.638 +K6Y N22 N1 N NH0 0 18.845 41.793 -10.018 +K6Y N24 N2 N N20 0 17.104 43.147 -9.958 +K6Y N29 N3 N NH1 0 19.462 42.617 -13.572 +K6Y N33 N4 N NH2 0 15.781 44.623 -11.864 +K6Y N5 N5 N N20 0 12.335 45.562 -6.336 +K6Y O28 O1 O O 0 19.762 40.594 -12.660 +K6Y O32 O2 O O 0 16.903 43.581 -13.515 +K6Y O34 O3 O OH1 0 13.861 46.009 -3.075 +K6Y O6 O4 O O 0 11.623 46.597 -6.993 +K6Y H1 H1 H H 0 12.903 43.683 -2.771 +K6Y H2 H2 H H 0 12.072 43.552 -4.120 +K6Y H3 H3 H H 0 11.665 44.645 -3.038 +K6Y H4 H4 H H 0 16.119 43.585 -7.705 +K6Y H5 H5 H H 0 12.135 47.836 -4.193 +K6Y H6 H6 H H 0 10.325 49.261 -5.895 +K6Y H7 H7 H H 0 10.109 48.540 -7.289 +K6Y H8 H8 H H 0 11.399 49.426 -7.047 +K6Y H9 H9 H H 0 18.906 41.090 -4.930 +K6Y H10 H10 H H 0 20.211 40.332 -6.669 +K6Y H11 H11 H H 0 20.791 42.433 -8.280 +K6Y H12 H12 H H 0 21.662 41.079 -8.302 +K6Y H13 H13 H H 0 20.460 40.570 -10.216 +K6Y H14 H14 H H 0 20.075 39.001 -8.551 +K6Y H15 H15 H H 0 18.543 39.490 -8.632 +K6Y H16 H16 H H 0 20.709 41.701 -14.839 +K6Y H17 H17 H H 0 20.219 43.112 -15.350 +K6Y H18 H18 H H 0 19.238 41.871 -15.411 +K6Y H19 H19 H H 0 19.273 43.438 -13.450 +K6Y H20 H20 H H 0 15.298 45.071 -12.439 +K6Y H21 H21 H H 0 15.656 44.738 -11.005 +K6Y H22 H22 H H 0 14.425 46.557 -3.393 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +K6Y C4 C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CCCO){1|C<4>} +K6Y C14 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(C[4]C[4]2H){1|C<3>,1|C<4>,1|F<1>,1|N<2>,1|N<3>,5|H<1>} +K6Y C11 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CC){1|H<1>,2|C<3>} +K6Y C7 C(C[5a]C[5a]N[5a])(CH3)(CC)(OH) +K6Y C8 C(CC[5a]CO)(H)3 +K6Y C9 C(CC[5a]CO)(CC[6a]) +K6Y C10 C(C[6a]C[6a]2)(CC) +K6Y C12 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|F<1>,1|N<2>,1|N<3>} +K6Y C13 C[6a](C[6a]C[6a]C[4])(C[5a]N[5a]2)(C[6a]C[6a]H){1|C<2>,2|H<1>,3|C<3>,3|C<4>} +K6Y C3 C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H) +K6Y C1 C(C[5a]C[5a]O[5a])(H)3 +K6Y C15 C[6a](C[6a]C[6a]C[4])(C[6a]C[6a]F)(H){1|C<2>,1|H<1>,2|C<3>,2|C<4>} +K6Y C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|C<3>,1|C<4>,1|H<1>} +K6Y C18 C[4](C[6a]C[6a]2)(C[4]C[4]HH)2(H){1|N<3>,2|H<1>,3|C<3>} +K6Y C19 C[4](C[4]C[6a]C[4]H)(C[4]N[5a]C[4]H)(H)2{2|H<1>,4|C<3>} +K6Y C2 C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CH3){1|C<4>} +K6Y C20 C[4](N[5a]C[5a]2)(C[4]C[4]HH)2(H){1|H<1>,1|N<2>,4|C<3>} +K6Y C21 C[4](C[4]C[6a]C[4]H)(C[4]N[5a]C[4]H)(H)2{2|H<1>,4|C<3>} +K6Y C23 C[5a](N[5a]C[5a]C[4])(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,3|C<4>,4|C<3>} +K6Y C25 C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO){1|C<3>,1|C<4>} +K6Y C26 C[5a](N[5a]C[5a]C[4])(C[5a]N[5a]C)(CNO){1|C<3>,1|H<1>,2|C<4>} +K6Y C27 C(C[5a]C[5a]N[5a])(NCH)(O) +K6Y C30 C(NCH)(H)3 +K6Y C31 C(C[5a]C[5a]N[5a])(NHH)(O) +K6Y F17 F(C[6a]C[6a]2) +K6Y N22 N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[4]C[4]2H){1|C<4>,3|C<3>,4|H<1>} +K6Y N24 N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|C<4>,3|C<3>} +K6Y N29 N(CC[5a]O)(CH3)(H) +K6Y N33 N(CC[5a]O)(H)2 +K6Y N5 N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<4>,1|H<1>} +K6Y O28 O(CC[5a]N) +K6Y O32 O(CC[5a]N) +K6Y O34 O(CC[5a]CC)(H) +K6Y O6 O[5a](C[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>} +K6Y H1 H(CCHH) +K6Y H2 H(CCHH) +K6Y H3 H(CCHH) +K6Y H4 H(C[6a]C[6a]2) +K6Y H5 H(C[5a]C[5a]2) +K6Y H6 H(CC[5a]HH) +K6Y H7 H(CC[5a]HH) +K6Y H8 H(CC[5a]HH) +K6Y H9 H(C[6a]C[6a]2) +K6Y H10 H(C[4]C[6a]C[4]2) +K6Y H11 H(C[4]C[4]2H) +K6Y H12 H(C[4]C[4]2H) +K6Y H13 H(C[4]N[5a]C[4]2) +K6Y H14 H(C[4]C[4]2H) +K6Y H15 H(C[4]C[4]2H) +K6Y H16 H(CHHN) +K6Y H17 H(CHHN) +K6Y H18 H(CHHN) +K6Y H19 H(NCC) +K6Y H20 H(NCH) +K6Y H21 H(NCH) +K6Y H22 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -K6Y C30 N29 SINGLE n 1.448 0.0100 1.448 0.0100 -K6Y C27 N29 SINGLE n 1.324 0.0129 1.324 0.0129 -K6Y C31 O32 DOUBLE n 1.235 0.0149 1.235 0.0149 -K6Y C27 O28 DOUBLE n 1.231 0.0100 1.231 0.0100 -K6Y C26 C27 SINGLE n 1.476 0.0100 1.476 0.0100 -K6Y C31 N33 SINGLE n 1.329 0.0100 1.329 0.0100 -K6Y C25 C31 SINGLE n 1.473 0.0147 1.473 0.0147 -K6Y C25 C26 DOUBLE y 1.384 0.0100 1.384 0.0100 -K6Y C26 N22 SINGLE y 1.379 0.0200 1.379 0.0200 -K6Y C25 N24 SINGLE y 1.378 0.0125 1.378 0.0125 -K6Y C20 N22 SINGLE n 1.460 0.0156 1.460 0.0156 -K6Y C23 N22 SINGLE y 1.374 0.0112 1.374 0.0112 -K6Y C23 N24 DOUBLE y 1.323 0.0100 1.323 0.0100 -K6Y C19 C20 SINGLE n 1.541 0.0191 1.541 0.0191 -K6Y C20 C21 SINGLE n 1.541 0.0191 1.541 0.0191 -K6Y C13 C23 SINGLE n 1.467 0.0102 1.467 0.0102 -K6Y C18 C19 SINGLE n 1.541 0.0191 1.541 0.0191 -K6Y C18 C21 SINGLE n 1.541 0.0191 1.541 0.0191 -K6Y C12 C13 DOUBLE y 1.392 0.0100 1.392 0.0100 -K6Y C14 C13 SINGLE y 1.401 0.0100 1.401 0.0100 -K6Y C14 C18 SINGLE n 1.505 0.0100 1.505 0.0100 -K6Y C11 C12 SINGLE y 1.394 0.0100 1.394 0.0100 -K6Y C14 C15 DOUBLE y 1.391 0.0103 1.391 0.0103 -K6Y N5 O6 SINGLE y 1.419 0.0100 1.419 0.0100 -K6Y C2 O6 SINGLE y 1.348 0.0100 1.348 0.0100 -K6Y C4 N5 DOUBLE y 1.303 0.0100 1.303 0.0100 -K6Y C1 C2 SINGLE n 1.481 0.0100 1.481 0.0100 -K6Y C11 C10 SINGLE n 1.441 0.0100 1.441 0.0100 -K6Y C11 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 -K6Y C3 C2 DOUBLE y 1.339 0.0128 1.339 0.0128 -K6Y C15 C16 SINGLE y 1.372 0.0100 1.372 0.0100 -K6Y C9 C10 TRIPLE n 1.195 0.0100 1.195 0.0100 -K6Y C4 C3 SINGLE y 1.373 0.0200 1.373 0.0200 -K6Y C4 C7 SINGLE n 1.490 0.0111 1.490 0.0111 -K6Y C16 F17 SINGLE n 1.358 0.0100 1.358 0.0100 -K6Y C7 C9 SINGLE n 1.477 0.0100 1.477 0.0100 -K6Y C7 C8 SINGLE n 1.530 0.0103 1.530 0.0103 -K6Y C7 O34 SINGLE n 1.429 0.0190 1.429 0.0190 -K6Y C8 H1 SINGLE n 1.089 0.0100 0.973 0.0148 -K6Y C8 H2 SINGLE n 1.089 0.0100 0.973 0.0148 -K6Y C8 H3 SINGLE n 1.089 0.0100 0.973 0.0148 -K6Y C12 H4 SINGLE n 1.082 0.0130 0.932 0.0100 -K6Y C3 H5 SINGLE n 1.082 0.0130 0.942 0.0153 -K6Y C1 H6 SINGLE n 1.089 0.0100 0.971 0.0130 -K6Y C1 H7 SINGLE n 1.089 0.0100 0.971 0.0130 -K6Y C1 H8 SINGLE n 1.089 0.0100 0.971 0.0130 -K6Y C15 H9 SINGLE n 1.082 0.0130 0.943 0.0168 -K6Y C18 H10 SINGLE n 1.089 0.0100 0.983 0.0200 -K6Y C19 H11 SINGLE n 1.089 0.0100 0.975 0.0189 -K6Y C19 H12 SINGLE n 1.089 0.0100 0.975 0.0189 -K6Y C20 H13 SINGLE n 1.089 0.0100 0.996 0.0100 -K6Y C21 H14 SINGLE n 1.089 0.0100 0.975 0.0189 -K6Y C21 H15 SINGLE n 1.089 0.0100 0.975 0.0189 -K6Y C30 H16 SINGLE n 1.089 0.0100 0.971 0.0198 -K6Y C30 H17 SINGLE n 1.089 0.0100 0.971 0.0198 -K6Y C30 H18 SINGLE n 1.089 0.0100 0.971 0.0198 -K6Y N29 H19 SINGLE n 1.016 0.0100 0.860 0.0100 -K6Y N33 H20 SINGLE n 1.016 0.0100 0.884 0.0200 -K6Y N33 H21 SINGLE n 1.016 0.0100 0.884 0.0200 -K6Y O34 H22 SINGLE n 0.970 0.0120 0.848 0.0200 +K6Y C30 N29 SINGLE n 1.447 0.0100 1.447 0.0100 +K6Y C27 N29 SINGLE n 1.323 0.0145 1.323 0.0145 +K6Y C31 O32 DOUBLE n 1.239 0.0100 1.239 0.0100 +K6Y C27 O28 DOUBLE n 1.232 0.0107 1.232 0.0107 +K6Y C26 C27 SINGLE n 1.477 0.0100 1.477 0.0100 +K6Y C31 N33 SINGLE n 1.329 0.0100 1.329 0.0100 +K6Y C25 C31 SINGLE n 1.476 0.0183 1.476 0.0183 +K6Y C25 C26 DOUBLE y 1.393 0.0181 1.393 0.0181 +K6Y C26 N22 SINGLE y 1.387 0.0183 1.387 0.0183 +K6Y C25 N24 SINGLE y 1.374 0.0111 1.374 0.0111 +K6Y C20 N22 SINGLE n 1.441 0.0100 1.441 0.0100 +K6Y C23 N22 SINGLE y 1.371 0.0118 1.371 0.0118 +K6Y C23 N24 DOUBLE y 1.318 0.0100 1.318 0.0100 +K6Y C19 C20 SINGLE n 1.555 0.0100 1.555 0.0100 +K6Y C20 C21 SINGLE n 1.555 0.0100 1.555 0.0100 +K6Y C13 C23 SINGLE n 1.481 0.0100 1.481 0.0100 +K6Y C18 C19 SINGLE n 1.552 0.0101 1.552 0.0101 +K6Y C18 C21 SINGLE n 1.552 0.0101 1.552 0.0101 +K6Y C12 C13 DOUBLE y 1.391 0.0121 1.391 0.0121 +K6Y C14 C13 SINGLE y 1.401 0.0100 1.401 0.0100 +K6Y C14 C18 SINGLE n 1.504 0.0100 1.504 0.0100 +K6Y C11 C12 SINGLE y 1.386 0.0100 1.386 0.0100 +K6Y C14 C15 DOUBLE y 1.389 0.0100 1.389 0.0100 +K6Y N5 O6 SINGLE y 1.419 0.0104 1.419 0.0104 +K6Y C2 O6 SINGLE y 1.349 0.0100 1.349 0.0100 +K6Y C4 N5 DOUBLE y 1.302 0.0100 1.302 0.0100 +K6Y C1 C2 SINGLE n 1.480 0.0100 1.480 0.0100 +K6Y C11 C10 SINGLE n 1.434 0.0100 1.434 0.0100 +K6Y C11 C16 DOUBLE y 1.388 0.0100 1.388 0.0100 +K6Y C3 C2 DOUBLE y 1.340 0.0100 1.340 0.0100 +K6Y C15 C16 SINGLE y 1.385 0.0116 1.385 0.0116 +K6Y C9 C10 TRIPLE n 1.195 0.0153 1.195 0.0153 +K6Y C4 C3 SINGLE y 1.396 0.0200 1.396 0.0200 +K6Y C4 C7 SINGLE n 1.493 0.0141 1.493 0.0141 +K6Y C16 F17 SINGLE n 1.358 0.0100 1.358 0.0100 +K6Y C7 C9 SINGLE n 1.482 0.0100 1.482 0.0100 +K6Y C7 C8 SINGLE n 1.535 0.0100 1.535 0.0100 +K6Y C7 O34 SINGLE n 1.426 0.0140 1.426 0.0140 +K6Y C8 H1 SINGLE n 1.092 0.0100 0.973 0.0153 +K6Y C8 H2 SINGLE n 1.092 0.0100 0.973 0.0153 +K6Y C8 H3 SINGLE n 1.092 0.0100 0.973 0.0153 +K6Y C12 H4 SINGLE n 1.085 0.0150 0.937 0.0100 +K6Y C3 H5 SINGLE n 1.085 0.0150 0.943 0.0127 +K6Y C1 H6 SINGLE n 1.092 0.0100 0.971 0.0129 +K6Y C1 H7 SINGLE n 1.092 0.0100 0.971 0.0129 +K6Y C1 H8 SINGLE n 1.092 0.0100 0.971 0.0129 +K6Y C15 H9 SINGLE n 1.085 0.0150 0.946 0.0100 +K6Y C18 H10 SINGLE n 1.092 0.0100 0.990 0.0101 +K6Y C19 H11 SINGLE n 1.092 0.0100 0.975 0.0100 +K6Y C19 H12 SINGLE n 1.092 0.0100 0.975 0.0100 +K6Y C20 H13 SINGLE n 1.092 0.0100 0.986 0.0200 +K6Y C21 H14 SINGLE n 1.092 0.0100 0.975 0.0100 +K6Y C21 H15 SINGLE n 1.092 0.0100 0.975 0.0100 +K6Y C30 H16 SINGLE n 1.092 0.0100 0.970 0.0200 +K6Y C30 H17 SINGLE n 1.092 0.0100 0.970 0.0200 +K6Y C30 H18 SINGLE n 1.092 0.0100 0.970 0.0200 +K6Y N29 H19 SINGLE n 1.013 0.0120 0.853 0.0200 +K6Y N33 H20 SINGLE n 1.013 0.0120 0.874 0.0200 +K6Y N33 H21 SINGLE n 1.013 0.0120 0.874 0.0200 +K6Y O34 H22 SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -154,111 +216,112 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -K6Y N5 C4 C3 110.473 1.50 -K6Y N5 C4 C7 121.278 3.00 -K6Y C3 C4 C7 128.249 3.00 -K6Y C13 C14 C18 120.572 1.78 -K6Y C13 C14 C15 118.761 1.50 -K6Y C18 C14 C15 120.667 1.66 -K6Y C12 C11 C10 119.512 1.50 -K6Y C12 C11 C16 119.721 1.50 -K6Y C10 C11 C16 120.767 1.50 -K6Y C4 C7 C9 111.869 1.50 -K6Y C4 C7 C8 110.747 2.16 -K6Y C4 C7 O34 111.149 2.31 -K6Y C9 C7 C8 110.326 2.62 -K6Y C9 C7 O34 110.269 2.33 -K6Y C8 C7 O34 107.590 3.00 -K6Y C7 C8 H1 109.424 1.50 -K6Y C7 C8 H2 109.424 1.50 -K6Y C7 C8 H3 109.424 1.50 -K6Y H1 C8 H2 109.399 1.50 -K6Y H1 C8 H3 109.399 1.50 -K6Y H2 C8 H3 109.399 1.50 -K6Y C10 C9 C7 180.000 3.00 -K6Y C11 C10 C9 176.822 1.59 -K6Y C13 C12 C11 119.857 1.50 -K6Y C13 C12 H4 119.769 1.50 -K6Y C11 C12 H4 120.374 1.50 -K6Y C23 C13 C12 118.991 1.54 -K6Y C23 C13 C14 121.520 1.90 -K6Y C12 C13 C14 119.489 1.61 -K6Y C2 C3 C4 106.241 1.50 -K6Y C2 C3 H5 126.649 1.50 -K6Y C4 C3 H5 127.110 1.50 -K6Y C2 C1 H6 109.459 1.50 -K6Y C2 C1 H7 109.459 1.50 -K6Y C2 C1 H8 109.459 1.50 -K6Y H6 C1 H7 109.377 1.50 -K6Y H6 C1 H8 109.377 1.50 -K6Y H7 C1 H8 109.377 1.50 -K6Y C14 C15 C16 120.216 1.50 -K6Y C14 C15 H9 119.241 1.50 -K6Y C16 C15 H9 120.542 1.50 -K6Y C11 C16 C15 121.955 1.50 -K6Y C11 C16 F17 119.123 1.50 -K6Y C15 C16 F17 118.922 1.50 -K6Y C19 C18 C21 87.816 1.50 -K6Y C19 C18 C14 120.084 1.50 -K6Y C19 C18 H10 108.797 1.50 -K6Y C21 C18 C14 120.084 1.50 -K6Y C21 C18 H10 108.797 1.50 -K6Y C14 C18 H10 109.575 1.50 -K6Y C20 C19 C18 89.015 2.00 -K6Y C20 C19 H11 113.753 1.84 -K6Y C20 C19 H12 113.753 1.84 -K6Y C18 C19 H11 114.196 2.65 -K6Y C18 C19 H12 114.196 2.65 -K6Y H11 C19 H12 110.546 1.50 -K6Y O6 C2 C1 116.295 1.50 -K6Y O6 C2 C3 108.926 1.50 -K6Y C1 C2 C3 134.779 1.50 -K6Y N22 C20 C19 109.471 3.00 -K6Y N22 C20 C21 109.471 3.00 -K6Y N22 C20 H13 109.471 3.00 -K6Y C19 C20 C21 87.816 1.50 -K6Y C19 C20 H13 109.613 1.50 -K6Y C21 C20 H13 109.613 1.50 -K6Y C20 C21 C18 89.015 2.00 -K6Y C20 C21 H14 113.753 1.84 -K6Y C20 C21 H15 113.753 1.84 -K6Y C18 C21 H14 114.196 2.65 -K6Y C18 C21 H15 114.196 2.65 -K6Y H14 C21 H15 110.546 1.50 -K6Y N22 C23 N24 109.731 1.50 -K6Y N22 C23 C13 127.447 1.75 -K6Y N24 C23 C13 122.822 1.95 -K6Y C31 C25 C26 129.214 3.00 -K6Y C31 C25 N24 121.206 2.60 -K6Y C26 C25 N24 109.580 1.50 -K6Y C27 C26 C25 131.432 3.00 -K6Y C27 C26 N22 122.208 2.17 -K6Y C25 C26 N22 106.359 1.63 -K6Y N29 C27 O28 122.076 1.50 -K6Y N29 C27 C26 117.290 2.07 -K6Y O28 C27 C26 120.634 1.84 -K6Y N29 C30 H16 109.483 1.50 -K6Y N29 C30 H17 109.483 1.50 -K6Y N29 C30 H18 109.483 1.50 -K6Y H16 C30 H17 109.279 1.79 -K6Y H16 C30 H18 109.279 1.79 -K6Y H17 C30 H18 109.279 1.79 -K6Y O32 C31 N33 122.869 1.50 -K6Y O32 C31 C25 120.695 1.50 -K6Y N33 C31 C25 116.435 1.62 -K6Y C26 N22 C20 126.351 3.00 -K6Y C26 N22 C23 107.299 1.50 -K6Y C20 N22 C23 126.351 3.00 -K6Y C25 N24 C23 107.031 1.50 -K6Y C30 N29 C27 121.101 1.96 -K6Y C30 N29 H19 118.818 1.50 -K6Y C27 N29 H19 120.081 1.50 -K6Y C31 N33 H20 119.305 2.54 -K6Y C31 N33 H21 119.305 2.54 -K6Y H20 N33 H21 121.391 3.00 -K6Y O6 N5 C4 106.124 1.50 -K6Y C7 O34 H22 109.055 1.50 -K6Y N5 O6 C2 108.236 1.50 +K6Y N5 C4 C3 110.588 1.50 +K6Y N5 C4 C7 121.565 3.00 +K6Y C3 C4 C7 127.847 3.00 +K6Y C13 C14 C18 120.364 3.00 +K6Y C13 C14 C15 119.257 1.50 +K6Y C18 C14 C15 120.380 3.00 +K6Y C12 C11 C10 120.164 1.67 +K6Y C12 C11 C16 118.535 1.50 +K6Y C10 C11 C16 121.300 1.50 +K6Y C4 C7 C9 110.385 3.00 +K6Y C4 C7 C8 111.290 3.00 +K6Y C4 C7 O34 110.491 3.00 +K6Y C9 C7 C8 109.051 2.42 +K6Y C9 C7 O34 110.030 3.00 +K6Y C8 C7 O34 108.451 3.00 +K6Y C7 C8 H1 109.156 1.50 +K6Y C7 C8 H2 109.156 1.50 +K6Y C7 C8 H3 109.156 1.50 +K6Y H1 C8 H2 109.474 1.50 +K6Y H1 C8 H3 109.474 1.50 +K6Y H2 C8 H3 109.474 1.50 +K6Y C10 C9 C7 180.000 3.00 +K6Y C11 C10 C9 180.000 3.00 +K6Y C13 C12 C11 120.375 1.50 +K6Y C13 C12 H4 119.483 1.50 +K6Y C11 C12 H4 120.141 1.50 +K6Y C23 C13 C12 118.752 2.39 +K6Y C23 C13 C14 121.469 3.00 +K6Y C12 C13 C14 119.779 3.00 +K6Y C2 C3 C4 105.462 1.50 +K6Y C2 C3 H5 127.431 2.88 +K6Y C4 C3 H5 127.107 1.50 +K6Y C2 C1 H6 109.730 1.50 +K6Y C2 C1 H7 109.730 1.50 +K6Y C2 C1 H8 109.730 1.50 +K6Y H6 C1 H7 109.353 1.99 +K6Y H6 C1 H8 109.353 1.99 +K6Y H7 C1 H8 109.353 1.99 +K6Y C14 C15 C16 119.461 1.50 +K6Y C14 C15 H9 119.630 1.50 +K6Y C16 C15 H9 120.909 1.50 +K6Y C11 C16 C15 122.593 1.77 +K6Y C11 C16 F17 118.576 1.50 +K6Y C15 C16 F17 118.832 1.50 +K6Y C19 C18 C21 88.005 1.50 +K6Y C19 C18 C14 120.575 2.54 +K6Y C19 C18 H10 108.504 1.50 +K6Y C21 C18 C14 120.575 2.54 +K6Y C21 C18 H10 108.504 1.50 +K6Y C14 C18 H10 109.364 1.77 +K6Y C20 C19 C18 88.418 1.50 +K6Y C20 C19 H11 113.833 1.50 +K6Y C20 C19 H12 113.833 1.50 +K6Y C18 C19 H11 113.960 1.50 +K6Y C18 C19 H12 113.960 1.50 +K6Y H11 C19 H12 110.656 1.67 +K6Y O6 C2 C1 116.191 1.50 +K6Y O6 C2 C3 109.261 1.50 +K6Y C1 C2 C3 134.548 1.50 +K6Y N22 C20 C19 118.915 3.00 +K6Y N22 C20 C21 118.915 3.00 +K6Y N22 C20 H13 111.103 1.50 +K6Y C19 C20 C21 88.064 1.50 +K6Y C19 C20 H13 109.040 1.50 +K6Y C21 C20 H13 109.040 1.50 +K6Y C20 C21 C18 88.418 1.50 +K6Y C20 C21 H14 113.833 1.50 +K6Y C20 C21 H15 113.833 1.50 +K6Y C18 C21 H14 113.960 1.50 +K6Y C18 C21 H15 113.960 1.50 +K6Y H14 C21 H15 110.656 1.67 +K6Y N22 C23 N24 109.940 1.50 +K6Y N22 C23 C13 127.348 2.60 +K6Y N24 C23 C13 122.713 3.00 +K6Y C31 C25 C26 130.043 3.00 +K6Y C31 C25 N24 120.964 3.00 +K6Y C26 C25 N24 108.993 1.50 +K6Y C27 C26 C25 128.401 3.00 +K6Y C27 C26 N22 125.002 3.00 +K6Y C25 C26 N22 106.596 2.29 +K6Y N29 C27 O28 121.523 2.10 +K6Y N29 C27 C26 116.964 3.00 +K6Y O28 C27 C26 121.513 3.00 +K6Y N29 C30 H16 109.482 1.50 +K6Y N29 C30 H17 109.482 1.50 +K6Y N29 C30 H18 109.482 1.50 +K6Y H16 C30 H17 109.325 3.00 +K6Y H16 C30 H18 109.325 3.00 +K6Y H17 C30 H18 109.325 3.00 +K6Y O32 C31 N33 123.032 1.50 +K6Y O32 C31 C25 121.260 1.50 +K6Y N33 C31 C25 115.707 1.50 +K6Y C26 N22 C20 126.344 3.00 +K6Y C26 N22 C23 107.312 1.50 +K6Y C20 N22 C23 126.344 3.00 +K6Y C25 N24 C23 107.159 1.50 +K6Y C30 N29 C27 121.227 3.00 +K6Y C30 N29 H19 118.528 2.52 +K6Y C27 N29 H19 120.245 1.50 +K6Y C31 N33 H20 119.684 2.87 +K6Y C31 N33 H21 119.684 2.87 +K6Y H20 N33 H21 120.632 3.00 +K6Y O6 N5 C4 106.217 1.50 +K6Y C7 O34 H22 108.748 2.28 +K6Y N5 O6 C2 108.472 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -269,40 +332,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -K6Y const_36 C7 C4 N5 O6 180.000 10.0 2 -K6Y sp2_sp3_25 N5 C4 C7 C9 150.000 10.0 6 -K6Y const_51 C2 C3 C4 C7 180.000 10.0 2 -K6Y sp2_sp3_19 O6 C2 C1 H6 150.000 10.0 6 -K6Y const_18 C14 C15 C16 F17 180.000 10.0 2 -K6Y sp3_sp3_1 C21 C18 C19 C20 60.000 10.0 3 -K6Y sp3_sp3_28 C19 C18 C21 C20 180.000 10.0 3 -K6Y sp3_sp3_12 C18 C19 C20 N22 180.000 10.0 3 -K6Y const_39 C1 C2 O6 N5 180.000 10.0 2 -K6Y sp3_sp3_22 N22 C20 C21 C18 -60.000 10.0 3 -K6Y sp2_sp3_8 C26 N22 C20 C19 -90.000 10.0 6 -K6Y const_21 N24 C23 N22 C26 0.000 10.0 2 -K6Y const_44 N22 C23 N24 C25 0.000 10.0 2 -K6Y const_32 C31 C25 C26 C27 0.000 10.0 2 -K6Y sp2_sp2_14 C26 C25 C31 O32 0.000 5.0 2 -K6Y const_34 C31 C25 N24 C23 180.000 10.0 2 -K6Y const_46 C13 C14 C15 C16 0.000 10.0 2 -K6Y sp2_sp3_14 C13 C14 C18 C19 -90.000 10.0 6 -K6Y const_sp2_sp2_4 C23 C13 C14 C18 0.000 5.0 2 -K6Y sp2_sp2_5 C25 C26 C27 N29 180.000 5.0 2 -K6Y const_28 C27 C26 N22 C20 0.000 10.0 2 -K6Y sp2_sp2_3 O28 C27 N29 C30 0.000 5.0 2 -K6Y sp2_sp3_1 C27 N29 C30 H16 0.000 10.0 6 -K6Y sp2_sp2_11 O32 C31 N33 H20 0.000 5.0 2 -K6Y const_37 C4 N5 O6 C2 0.000 10.0 2 -K6Y const_16 C10 C11 C16 F17 0.000 10.0 2 -K6Y other_tor_1 C9 C10 C11 C12 90.000 10.0 1 -K6Y const_11 C10 C11 C12 C13 180.000 10.0 2 -K6Y sp3_sp3_47 C9 C7 O34 H22 60.000 10.0 3 -K6Y sp3_sp3_40 C9 C7 C8 H1 60.000 10.0 3 -K6Y other_tor_3 C11 C10 C9 C7 180.000 10.0 1 -K6Y const_sp2_sp2_6 C11 C12 C13 C23 180.000 5.0 2 -K6Y sp2_sp2_17 C12 C13 C23 N22 180.000 5.0 2 -K6Y const_42 C1 C2 C3 C4 180.000 10.0 2 +K6Y const_0 C7 C4 N5 O6 180.000 0.0 1 +K6Y sp2_sp3_1 N5 C4 C7 C9 150.000 20.0 6 +K6Y const_1 C2 C3 C4 C7 180.000 0.0 1 +K6Y sp2_sp3_2 O6 C2 C1 H6 150.000 20.0 6 +K6Y const_2 C14 C15 C16 F17 180.000 0.0 1 +K6Y sp3_sp3_1 C21 C18 C19 C20 60.000 10.0 3 +K6Y sp3_sp3_2 C19 C18 C21 C20 180.000 10.0 3 +K6Y sp3_sp3_3 C18 C19 C20 N22 180.000 10.0 3 +K6Y const_3 C1 C2 O6 N5 180.000 0.0 1 +K6Y sp3_sp3_4 N22 C20 C21 C18 -60.000 10.0 3 +K6Y sp2_sp3_3 C26 N22 C20 C19 -90.000 20.0 6 +K6Y const_4 N24 C23 N22 C26 0.000 0.0 1 +K6Y const_5 N22 C23 N24 C25 0.000 0.0 1 +K6Y const_6 C31 C25 C26 C27 0.000 0.0 1 +K6Y sp2_sp2_1 C26 C25 C31 O32 0.000 5.0 2 +K6Y const_7 C31 C25 N24 C23 180.000 0.0 1 +K6Y const_8 C13 C14 C15 C16 0.000 0.0 1 +K6Y sp2_sp3_4 C13 C14 C18 C19 -90.000 20.0 6 +K6Y const_9 C23 C13 C14 C18 0.000 0.0 1 +K6Y sp2_sp2_2 C25 C26 C27 N29 180.000 5.0 2 +K6Y const_10 C27 C26 N22 C20 0.000 0.0 1 +K6Y sp2_sp2_3 O28 C27 N29 C30 0.000 5.0 2 +K6Y sp2_sp3_5 C27 N29 C30 H16 0.000 20.0 6 +K6Y sp2_sp2_4 O32 C31 N33 H20 0.000 5.0 2 +K6Y const_11 C4 N5 O6 C2 0.000 0.0 1 +K6Y const_12 C10 C11 C16 F17 0.000 0.0 1 +K6Y const_13 C10 C11 C12 C13 180.000 0.0 1 +K6Y sp3_sp3_5 C9 C7 O34 H22 60.000 10.0 3 +K6Y sp3_sp3_6 C9 C7 C8 H1 60.000 10.0 3 +K6Y const_14 C11 C12 C13 C23 180.000 0.0 1 +K6Y sp2_sp2_5 C12 C13 C23 N22 180.000 5.0 2 +K6Y const_15 C1 C2 C3 C4 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -311,78 +373,107 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -K6Y chir_1 C7 O34 C4 C9 negative -K6Y chir_2 C18 C14 C19 C21 both -K6Y chir_3 C20 N22 C19 C21 both +K6Y chir_1 C7 O34 C4 C9 negative +K6Y chir_2 C18 C14 C19 C21 both +K6Y chir_3 C20 N22 C19 C21 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -K6Y plan-1 C1 0.020 -K6Y plan-1 C2 0.020 -K6Y plan-1 C3 0.020 -K6Y plan-1 C4 0.020 -K6Y plan-1 C7 0.020 -K6Y plan-1 H5 0.020 -K6Y plan-1 N5 0.020 -K6Y plan-1 O6 0.020 -K6Y plan-2 C10 0.020 -K6Y plan-2 C11 0.020 -K6Y plan-2 C12 0.020 -K6Y plan-2 C13 0.020 -K6Y plan-2 C14 0.020 -K6Y plan-2 C15 0.020 -K6Y plan-2 C16 0.020 -K6Y plan-2 C18 0.020 -K6Y plan-2 C23 0.020 -K6Y plan-2 F17 0.020 -K6Y plan-2 H4 0.020 -K6Y plan-2 H9 0.020 -K6Y plan-3 C13 0.020 -K6Y plan-3 C20 0.020 -K6Y plan-3 C23 0.020 -K6Y plan-3 C25 0.020 -K6Y plan-3 C26 0.020 -K6Y plan-3 C27 0.020 -K6Y plan-3 C31 0.020 -K6Y plan-3 N22 0.020 -K6Y plan-3 N24 0.020 -K6Y plan-4 C26 0.020 -K6Y plan-4 C27 0.020 -K6Y plan-4 N29 0.020 -K6Y plan-4 O28 0.020 -K6Y plan-5 C25 0.020 -K6Y plan-5 C31 0.020 -K6Y plan-5 N33 0.020 -K6Y plan-5 O32 0.020 -K6Y plan-6 C27 0.020 -K6Y plan-6 C30 0.020 -K6Y plan-6 H19 0.020 -K6Y plan-6 N29 0.020 -K6Y plan-7 C31 0.020 -K6Y plan-7 H20 0.020 -K6Y plan-7 H21 0.020 -K6Y plan-7 N33 0.020 +K6Y plan-1 C1 0.020 +K6Y plan-1 C2 0.020 +K6Y plan-1 C3 0.020 +K6Y plan-1 C4 0.020 +K6Y plan-1 C7 0.020 +K6Y plan-1 H5 0.020 +K6Y plan-1 N5 0.020 +K6Y plan-1 O6 0.020 +K6Y plan-2 C10 0.020 +K6Y plan-2 C11 0.020 +K6Y plan-2 C12 0.020 +K6Y plan-2 C13 0.020 +K6Y plan-2 C14 0.020 +K6Y plan-2 C15 0.020 +K6Y plan-2 C16 0.020 +K6Y plan-2 C18 0.020 +K6Y plan-2 C23 0.020 +K6Y plan-2 F17 0.020 +K6Y plan-2 H4 0.020 +K6Y plan-2 H9 0.020 +K6Y plan-3 C13 0.020 +K6Y plan-3 C20 0.020 +K6Y plan-3 C23 0.020 +K6Y plan-3 C25 0.020 +K6Y plan-3 C26 0.020 +K6Y plan-3 C27 0.020 +K6Y plan-3 C31 0.020 +K6Y plan-3 N22 0.020 +K6Y plan-3 N24 0.020 +K6Y plan-4 C26 0.020 +K6Y plan-4 C27 0.020 +K6Y plan-4 N29 0.020 +K6Y plan-4 O28 0.020 +K6Y plan-5 C25 0.020 +K6Y plan-5 C31 0.020 +K6Y plan-5 N33 0.020 +K6Y plan-5 O32 0.020 +K6Y plan-6 C27 0.020 +K6Y plan-6 C30 0.020 +K6Y plan-6 H19 0.020 +K6Y plan-6 N29 0.020 +K6Y plan-7 C31 0.020 +K6Y plan-7 H20 0.020 +K6Y plan-7 H21 0.020 +K6Y plan-7 N33 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +K6Y ring-1 C4 YES +K6Y ring-1 C3 YES +K6Y ring-1 C2 YES +K6Y ring-1 N5 YES +K6Y ring-1 O6 YES +K6Y ring-2 C14 YES +K6Y ring-2 C11 YES +K6Y ring-2 C12 YES +K6Y ring-2 C13 YES +K6Y ring-2 C15 YES +K6Y ring-2 C16 YES +K6Y ring-3 C18 NO +K6Y ring-3 C19 NO +K6Y ring-3 C20 NO +K6Y ring-3 C21 NO +K6Y ring-4 C23 YES +K6Y ring-4 C25 YES +K6Y ring-4 C26 YES +K6Y ring-4 N22 YES +K6Y ring-4 N24 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -K6Y SMILES ACDLabs 12.01 c1(cc(C)on1)C(C)(O)C#Cc2c(cc3c(c2)c5n(C4CC3C4)c(c(n5)C(N)=O)C(=O)NC)F -K6Y InChI InChI 1.03 InChI=1S/C24H22FN5O4/c1-11-6-18(29-34-11)24(2,33)5-4-12-9-16-15(10-17(12)25)13-7-14(8-13)30-20(23(32)27-3)19(21(26)31)28-22(16)30/h6,9-10,13-14,33H,7-8H2,1-3H3,(H2,26,31)(H,27,32)/t13-,14+,24-/m1/s1 -K6Y InChIKey InChI 1.03 GFVXWRXUSFUWQS-QWJLCTJOSA-N -K6Y SMILES_CANONICAL CACTVS 3.385 CNC(=O)c1n2C3CC(C3)c4cc(F)c(cc4c2nc1C(N)=O)C#C[C@@](C)(O)c5cc(C)on5 -K6Y SMILES CACTVS 3.385 CNC(=O)c1n2C3CC(C3)c4cc(F)c(cc4c2nc1C(N)=O)C#C[C](C)(O)c5cc(C)on5 -K6Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1cc(no1)[C@@](C)(C#Cc2cc-3c(cc2F)C4CC(C4)n5c3nc(c5C(=O)NC)C(=O)N)O -K6Y SMILES "OpenEye OEToolkits" 2.0.6 Cc1cc(no1)C(C)(C#Cc2cc-3c(cc2F)C4CC(C4)n5c3nc(c5C(=O)NC)C(=O)N)O +K6Y SMILES ACDLabs 12.01 "c1(cc(C)on1)C(C)(O)C#Cc2c(cc3c(c2)c5n(C4CC3C4)c(c(n5)C(N)=O)C(=O)NC)F" +K6Y InChI InChI 1.03 "InChI=1S/C24H22FN5O4/c1-11-6-18(29-34-11)24(2,33)5-4-12-9-16-15(10-17(12)25)13-7-14(8-13)30-20(23(32)27-3)19(21(26)31)28-22(16)30/h6,9-10,13-14,33H,7-8H2,1-3H3,(H2,26,31)(H,27,32)/t13-,14+,24-/m1/s1" +K6Y InChIKey InChI 1.03 GFVXWRXUSFUWQS-QWJLCTJOSA-N +K6Y SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1n2C3CC(C3)c4cc(F)c(cc4c2nc1C(N)=O)C#C[C@@](C)(O)c5cc(C)on5" +K6Y SMILES CACTVS 3.385 "CNC(=O)c1n2C3CC(C3)c4cc(F)c(cc4c2nc1C(N)=O)C#C[C](C)(O)c5cc(C)on5" +K6Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(no1)[C@@](C)(C#Cc2cc-3c(cc2F)C4CC(C4)n5c3nc(c5C(=O)NC)C(=O)N)O" +K6Y SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(no1)C(C)(C#Cc2cc-3c(cc2F)C4CC(C4)n5c3nc(c5C(=O)NC)C(=O)N)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -K6Y acedrg 243 "dictionary generator" -K6Y acedrg_database 11 "data source" -K6Y rdkit 2017.03.2 "Chemoinformatics tool" -K6Y refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +K6Y acedrg 326 "dictionary generator" +K6Y acedrg_database 12 "data source" +K6Y rdkit 2023.03.3 "Chemoinformatics tool" +K6Y servalcat 0.4.120 'optimization tool' diff --git a/k/K75.cif b/k/K75.cif index f8e49655b..4e1d462c6 100644 --- a/k/K75.cif +++ b/k/K75.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,97 +7,137 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -K75 K75 (8~{R})-~{N}2-methyl-8-prop-1-ynyl-7,8-dihydro-3~{H}-imidazo[4,5-g]quinazoline-2,6-diamine NON-POLYMER 33 19 . -# +K75 K75 "(8~{R})-~{N}2-methyl-8-prop-1-ynyl-7,8-dihydro-3~{H}-imidazo[4,5-g]quinazoline-2,6-diamine" NON-POLYMER 33 19 . + data_comp_K75 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -K75 C10 C CR66 0 13.395 12.566 93.941 -K75 C12 C CR56 0 13.784 12.847 91.566 -K75 C11 C CR16 0 14.280 12.728 92.872 -K75 C8 C CSP 0 15.062 14.708 96.132 -K75 C9 C CH3 0 15.662 15.948 96.621 -K75 N1 N NR5 0 12.258 12.944 89.961 -K75 C1 C CR5 0 13.510 13.066 89.447 -K75 C2 C CR56 0 12.406 12.802 91.321 -K75 C3 C CR16 0 11.513 12.639 92.379 -K75 C4 C CR66 0 12.014 12.520 93.694 -K75 C5 C CR6 0 11.537 12.023 95.964 -K75 C6 C CH1 0 13.905 12.435 95.356 -K75 C7 C CSP 0 14.509 13.716 95.778 -K75 N3 N NH2 0 10.658 11.652 96.898 -K75 N2 N NRD6 0 11.086 12.356 94.748 -K75 N4 N NR6 0 12.841 12.045 96.286 -K75 N5 N NRD5 0 14.458 13.014 90.361 -K75 N N NH1 0 13.752 13.223 88.128 -K75 C C CH3 0 12.964 14.130 87.315 -K75 H1 H H 0 15.199 12.758 93.042 -K75 H2 H H 0 15.682 15.938 97.592 -K75 H3 H H 0 15.137 16.705 96.317 -K75 H4 H H 0 16.569 16.026 96.281 -K75 H5 H H 0 11.508 12.955 89.507 -K75 H6 H H 0 10.583 12.607 92.227 -K75 H7 H H 0 14.607 11.754 95.373 -K75 H8 H H 0 10.733 11.967 97.711 -K75 H9 H H 0 10.013 11.098 96.690 -K75 H10 H H 0 13.071 11.813 97.098 -K75 H12 H H 0 14.400 12.769 87.754 -K75 H13 H H 0 12.685 14.902 87.830 -K75 H14 H H 0 12.173 13.681 86.983 -K75 H15 H H 0 13.482 14.438 86.558 +K75 C10 C1 C CR66 0 13.431 12.627 93.929 +K75 C12 C2 C CR56 0 13.792 13.007 91.582 +K75 C11 C3 C CR16 0 14.300 12.884 92.877 +K75 C8 C4 C CSP 0 15.160 14.714 96.184 +K75 C9 C5 C CH3 0 15.818 15.935 96.645 +K75 N1 N1 N NH1 0 12.258 13.044 89.979 +K75 C1 C6 C CR5 0 13.498 13.277 89.451 +K75 C2 C7 C CR56 0 12.426 12.870 91.334 +K75 C3 C8 C CR16 0 11.548 12.608 92.392 +K75 C4 C9 C CR66 0 12.064 12.486 93.682 +K75 C5 C10 C CR6 0 11.598 12.050 95.965 +K75 C6 C11 C CH1 0 13.960 12.490 95.341 +K75 C7 C12 C CSP 0 14.624 13.721 95.807 +K75 N3 N2 N NH2 0 10.704 11.769 96.922 +K75 N2 N3 N N20 0 11.151 12.219 94.730 +K75 N4 N4 N NH1 0 12.905 12.141 96.291 +K75 N5 N5 N N20 0 14.451 13.263 90.386 +K75 N N6 N NH1 0 13.788 13.501 88.148 +K75 C C13 C CH3 0 12.838 13.520 87.055 +K75 H1 H1 H H 0 15.221 12.980 93.033 +K75 H2 H2 H H 0 15.156 16.600 96.897 +K75 H3 H3 H H 0 16.376 16.304 95.942 +K75 H4 H4 H H 0 16.376 15.747 97.417 +K75 H5 H5 H H 0 11.496 13.009 89.565 +K75 H6 H6 H H 0 10.635 12.512 92.242 +K75 H7 H7 H H 0 14.621 11.765 95.354 +K75 H8 H8 H H 0 9.856 11.702 96.724 +K75 H9 H9 H H 0 10.961 11.654 97.747 +K75 H10 H10 H H 0 13.154 11.984 97.116 +K75 H12 H12 H H 0 14.612 13.644 87.965 +K75 H13 H13 H H 0 12.023 13.050 87.278 +K75 H14 H14 H H 0 13.226 13.100 86.274 +K75 H15 H15 H H 0 12.612 14.434 86.829 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +K75 C10 C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[5a,6a]H)(C[6]N[6]CH){1|N<2>,2|C<3>,2|H<1>} +K75 C12 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6,6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,2|H<1>} +K75 C11 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6,6a]C[6,6a]C[6])(H){1|C<2>,1|H<1>,1|N<2>,2|C<3>,2|N<3>} +K75 C8 C(CC[6])(CH3) +K75 C9 C(CC)(H)3 +K75 N1 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>} +K75 C1 C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH){2|C<3>} +K75 C2 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6,6a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +K75 C3 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6,6a]C[6,6a]N[6])(H){1|C<4>,1|H<1>,1|N<2>,3|C<3>} +K75 C4 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[5a,6a]H)(N[6]C[6]){1|C<2>,1|C<3>,2|H<1>,3|N<3>} +K75 C5 C[6](N[6]C[6,6a])(N[6]C[6]H)(NHH){1|C<2>,1|H<1>,2|C<3>} +K75 C6 C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(CC)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +K75 C7 C(C[6]C[6,6a]N[6]H)(CC) +K75 N3 N(C[6]N[6]2)(H)2 +K75 N2 N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]N){1|C<4>,2|C<3>,2|H<1>} +K75 N4 N[6](C[6]C[6,6a]CH)(C[6]N[6]N)(H){2|C<3>} +K75 N5 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){2|C<3>,2|H<1>} +K75 N N(C[5a]N[5a]2)(CH3)(H) +K75 C C(NC[5a]H)(H)3 +K75 H1 H(C[6a]C[5a,6a]C[6,6a]) +K75 H2 H(CCHH) +K75 H3 H(CCHH) +K75 H4 H(CCHH) +K75 H5 H(N[5a]C[5a,6a]C[5a]) +K75 H6 H(C[6a]C[5a,6a]C[6,6a]) +K75 H7 H(C[6]C[6,6a]N[6]C) +K75 H8 H(NC[6]H) +K75 H9 H(NC[6]H) +K75 H10 H(N[6]C[6]2) +K75 H12 H(NC[5a]C) +K75 H13 H(CHHN) +K75 H14 H(CHHN) +K75 H15 H(CHHN) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -K75 N C SINGLE n 1.450 0.0100 1.450 0.0100 -K75 C1 N SINGLE n 1.349 0.0100 1.349 0.0100 -K75 N1 C1 SINGLE y 1.359 0.0116 1.359 0.0116 -K75 C1 N5 DOUBLE y 1.318 0.0100 1.318 0.0100 -K75 N1 C2 SINGLE y 1.375 0.0100 1.375 0.0100 -K75 C12 N5 SINGLE y 1.391 0.0100 1.391 0.0100 -K75 C12 C2 SINGLE y 1.397 0.0100 1.397 0.0100 -K75 C2 C3 DOUBLE y 1.391 0.0100 1.391 0.0100 -K75 C12 C11 DOUBLE y 1.397 0.0114 1.397 0.0114 -K75 C3 C4 SINGLE y 1.405 0.0144 1.405 0.0144 -K75 C10 C11 SINGLE y 1.391 0.0111 1.391 0.0111 -K75 C10 C4 DOUBLE y 1.397 0.0100 1.397 0.0100 -K75 C4 N2 SINGLE n 1.406 0.0161 1.406 0.0161 -K75 C10 C6 SINGLE n 1.507 0.0100 1.507 0.0100 -K75 C5 N2 DOUBLE n 1.327 0.0200 1.327 0.0200 -K75 C6 C7 SINGLE n 1.478 0.0101 1.478 0.0101 -K75 C6 N4 SINGLE n 1.462 0.0120 1.462 0.0120 -K75 C5 N4 SINGLE n 1.334 0.0172 1.334 0.0172 -K75 C5 N3 SINGLE n 1.335 0.0100 1.335 0.0100 -K75 C8 C7 TRIPLE n 1.189 0.0100 1.189 0.0100 -K75 C8 C9 SINGLE n 1.461 0.0100 1.461 0.0100 -K75 C11 H1 SINGLE n 1.082 0.0130 0.935 0.0100 -K75 C9 H2 SINGLE n 1.089 0.0100 0.971 0.0200 -K75 C9 H3 SINGLE n 1.089 0.0100 0.971 0.0200 -K75 C9 H4 SINGLE n 1.089 0.0100 0.971 0.0200 -K75 N1 H5 SINGLE n 1.016 0.0100 0.877 0.0200 -K75 C3 H6 SINGLE n 1.082 0.0130 0.943 0.0169 -K75 C6 H7 SINGLE n 1.089 0.0100 0.978 0.0100 -K75 N3 H8 SINGLE n 1.016 0.0100 0.875 0.0200 -K75 N3 H9 SINGLE n 1.016 0.0100 0.875 0.0200 -K75 N4 H10 SINGLE n 1.016 0.0100 0.874 0.0200 -K75 N H12 SINGLE n 1.016 0.0100 0.875 0.0106 -K75 C H13 SINGLE n 1.089 0.0100 0.968 0.0200 -K75 C H14 SINGLE n 1.089 0.0100 0.968 0.0200 -K75 C H15 SINGLE n 1.089 0.0100 0.968 0.0200 +K75 N C SINGLE n 1.445 0.0100 1.445 0.0100 +K75 C1 N SINGLE n 1.347 0.0100 1.347 0.0100 +K75 N1 C1 SINGLE y 1.361 0.0109 1.361 0.0109 +K75 C1 N5 DOUBLE y 1.332 0.0200 1.332 0.0200 +K75 N1 C2 SINGLE y 1.376 0.0113 1.376 0.0113 +K75 C12 N5 SINGLE y 1.390 0.0100 1.390 0.0100 +K75 C12 C2 SINGLE y 1.397 0.0104 1.397 0.0104 +K75 C2 C3 DOUBLE y 1.400 0.0100 1.400 0.0100 +K75 C12 C11 DOUBLE y 1.397 0.0120 1.397 0.0120 +K75 C3 C4 SINGLE y 1.395 0.0107 1.395 0.0107 +K75 C10 C11 SINGLE y 1.386 0.0100 1.386 0.0100 +K75 C10 C4 DOUBLE y 1.393 0.0100 1.393 0.0100 +K75 C4 N2 SINGLE n 1.400 0.0177 1.400 0.0177 +K75 C10 C6 SINGLE n 1.511 0.0105 1.511 0.0105 +K75 C5 N2 DOUBLE n 1.310 0.0169 1.310 0.0169 +K75 C6 C7 SINGLE n 1.474 0.0100 1.474 0.0100 +K75 C6 N4 SINGLE n 1.460 0.0142 1.460 0.0142 +K75 C5 N4 SINGLE n 1.336 0.0200 1.336 0.0200 +K75 C5 N3 SINGLE n 1.336 0.0112 1.336 0.0112 +K75 C8 C7 TRIPLE n 1.190 0.0100 1.190 0.0100 +K75 C8 C9 SINGLE n 1.461 0.0100 1.461 0.0100 +K75 C11 H1 SINGLE n 1.085 0.0150 0.939 0.0102 +K75 C9 H2 SINGLE n 1.092 0.0100 0.971 0.0200 +K75 C9 H3 SINGLE n 1.092 0.0100 0.971 0.0200 +K75 C9 H4 SINGLE n 1.092 0.0100 0.971 0.0200 +K75 N1 H5 SINGLE n 1.013 0.0120 0.869 0.0200 +K75 C3 H6 SINGLE n 1.085 0.0150 0.930 0.0100 +K75 C6 H7 SINGLE n 1.092 0.0100 0.981 0.0177 +K75 N3 H8 SINGLE n 1.013 0.0120 0.871 0.0200 +K75 N3 H9 SINGLE n 1.013 0.0120 0.871 0.0200 +K75 N4 H10 SINGLE n 1.013 0.0120 0.875 0.0200 +K75 N H12 SINGLE n 1.013 0.0120 0.855 0.0124 +K75 C H13 SINGLE n 1.092 0.0100 0.968 0.0191 +K75 C H14 SINGLE n 1.092 0.0100 0.968 0.0191 +K75 C H15 SINGLE n 1.092 0.0100 0.968 0.0191 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -106,64 +145,65 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -K75 C11 C10 C4 119.064 1.50 -K75 C11 C10 C6 121.219 2.12 -K75 C4 C10 C6 119.716 1.98 -K75 N5 C12 C2 109.027 1.50 -K75 N5 C12 C11 130.166 1.50 -K75 C2 C12 C11 120.806 1.99 -K75 C12 C11 C10 119.404 1.50 -K75 C12 C11 H1 121.254 1.50 -K75 C10 C11 H1 119.342 1.50 -K75 C7 C8 C9 178.169 1.50 -K75 C8 C9 H2 109.471 1.50 -K75 C8 C9 H3 109.471 1.50 -K75 C8 C9 H4 109.471 1.50 -K75 H2 C9 H3 109.163 2.69 -K75 H2 C9 H4 109.163 2.69 -K75 H3 C9 H4 109.163 2.69 -K75 C1 N1 C2 106.729 1.50 -K75 C1 N1 H5 126.021 2.12 -K75 C2 N1 H5 127.250 1.93 -K75 N C1 N1 122.791 1.89 -K75 N C1 N5 123.590 2.83 -K75 N1 C1 N5 113.619 1.50 -K75 N1 C2 C12 105.659 1.50 -K75 N1 C2 C3 133.748 1.50 -K75 C12 C2 C3 120.593 1.84 -K75 C2 C3 C4 119.404 1.50 -K75 C2 C3 H6 120.816 1.50 -K75 C4 C3 H6 119.779 1.50 -K75 C3 C4 C10 120.728 1.58 -K75 C3 C4 N2 118.339 1.50 -K75 C10 C4 N2 120.933 1.50 -K75 N2 C5 N4 122.486 2.48 -K75 N2 C5 N3 119.136 1.50 -K75 N4 C5 N3 118.378 1.58 -K75 C10 C6 C7 109.344 1.81 -K75 C10 C6 N4 110.656 2.18 -K75 C10 C6 H7 108.753 1.50 -K75 C7 C6 N4 110.476 1.50 -K75 C7 C6 H7 107.865 1.50 -K75 N4 C6 H7 109.078 1.50 -K75 C6 C7 C8 176.950 1.93 -K75 C5 N3 H8 119.588 1.79 -K75 C5 N3 H9 119.588 1.79 -K75 H8 N3 H9 120.825 1.81 -K75 C4 N2 C5 118.126 1.50 -K75 C6 N4 C5 122.986 2.69 -K75 C6 N4 H10 118.735 2.75 -K75 C5 N4 H10 118.279 2.28 -K75 C1 N5 C12 104.966 1.50 -K75 C N C1 120.936 2.32 -K75 C N H12 119.484 2.16 -K75 C1 N H12 119.580 1.87 -K75 N C H13 110.837 2.49 -K75 N C H14 110.837 2.49 -K75 N C H15 110.837 2.49 -K75 H13 C H14 108.825 2.09 -K75 H13 C H15 108.825 2.09 -K75 H14 C H15 108.825 2.09 +K75 C11 C10 C4 119.377 1.50 +K75 C11 C10 C6 120.421 3.00 +K75 C4 C10 C6 120.202 3.00 +K75 N5 C12 C2 108.927 1.50 +K75 N5 C12 C11 130.004 3.00 +K75 C2 C12 C11 121.068 3.00 +K75 C12 C11 C10 119.086 1.50 +K75 C12 C11 H1 120.230 1.50 +K75 C10 C11 H1 120.685 1.50 +K75 C7 C8 C9 180.000 3.00 +K75 C8 C9 H2 110.742 3.00 +K75 C8 C9 H3 110.742 3.00 +K75 C8 C9 H4 110.742 3.00 +K75 H2 C9 H3 108.952 3.00 +K75 H2 C9 H4 108.952 3.00 +K75 H3 C9 H4 108.952 3.00 +K75 C1 N1 C2 106.481 1.50 +K75 C1 N1 H5 126.728 2.57 +K75 C2 N1 H5 126.792 3.00 +K75 N C1 N1 122.319 3.00 +K75 N C1 N5 123.804 1.50 +K75 N1 C1 N5 113.877 1.50 +K75 N1 C2 C12 105.752 1.50 +K75 N1 C2 C3 133.616 1.83 +K75 C12 C2 C3 120.632 3.00 +K75 C2 C3 C4 118.774 1.50 +K75 C2 C3 H6 120.992 1.50 +K75 C4 C3 H6 120.234 1.50 +K75 C3 C4 C10 121.064 1.97 +K75 C3 C4 N2 118.456 1.50 +K75 C10 C4 N2 120.480 1.52 +K75 N2 C5 N4 122.034 3.00 +K75 N2 C5 N3 119.775 3.00 +K75 N4 C5 N3 118.191 3.00 +K75 C10 C6 C7 111.782 1.50 +K75 C10 C6 N4 110.509 3.00 +K75 C10 C6 H7 108.443 1.50 +K75 C7 C6 N4 110.127 2.66 +K75 C7 C6 H7 108.024 1.50 +K75 N4 C6 H7 107.643 1.50 +K75 C6 C7 C8 180.000 3.00 +K75 C5 N3 H8 119.848 1.98 +K75 C5 N3 H9 119.848 1.98 +K75 H8 N3 H9 120.304 3.00 +K75 C4 N2 C5 116.998 1.50 +K75 C6 N4 C5 123.619 3.00 +K75 C6 N4 H10 117.390 3.00 +K75 C5 N4 H10 118.991 1.50 +K75 C1 N5 C12 104.963 1.50 +K75 C N C1 122.162 1.77 +K75 C N H12 119.635 2.13 +K75 C1 N H12 118.203 3.00 +K75 N C H13 110.558 3.00 +K75 N C H14 110.558 3.00 +K75 N C H15 110.558 3.00 +K75 H13 C H14 108.992 3.00 +K75 H13 C H15 108.992 3.00 +K75 H14 C H15 108.992 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -174,26 +214,25 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -K75 sp2_sp3_17 C11 C10 C6 C7 -60.000 10.0 6 -K75 const_sp2_sp2_1 C4 C10 C11 C12 0.000 5.0 2 -K75 const_21 C11 C10 C4 C3 0.000 10.0 2 -K75 sp2_sp2_15 N2 C5 N3 H8 0.000 5.0 2 -K75 sp2_sp2_4 N3 C5 N2 C4 180.000 5.0 2 -K75 sp2_sp2_7 N3 C5 N4 C6 180.000 5.0 2 -K75 sp2_sp3_2 C5 N4 C6 C7 120.000 10.0 6 -K75 sp2_sp3_7 C1 N C H13 0.000 10.0 6 -K75 const_25 C2 C12 N5 C1 0.000 10.0 2 -K75 const_sp2_sp2_6 C10 C11 C12 N5 180.000 5.0 2 -K75 const_sp2_sp2_9 N5 C12 C2 N1 0.000 5.0 2 -K75 other_tor_1 C6 C7 C8 C9 180.000 10.0 1 -K75 sp3_sp3_1 C7 C8 C9 H2 180.000 10.0 3 -K75 const_31 N C1 N1 C2 180.000 10.0 2 -K75 const_33 C12 C2 N1 C1 0.000 10.0 2 -K75 const_28 N C1 N5 C12 180.000 10.0 2 -K75 sp2_sp2_9 N1 C1 N C 180.000 5.0 2 -K75 const_15 N1 C2 C3 C4 180.000 10.0 2 -K75 const_17 C2 C3 C4 C10 0.000 10.0 2 -K75 sp2_sp2_2 C3 C4 N2 C5 180.000 5.0 2 +K75 sp2_sp3_1 C11 C10 C6 C7 -60.000 20.0 6 +K75 const_0 C4 C10 C11 C12 0.000 0.0 1 +K75 const_1 C11 C10 C4 C3 0.000 0.0 1 +K75 sp2_sp2_1 N2 C5 N3 H8 0.000 5.0 2 +K75 sp2_sp2_2 N3 C5 N2 C4 180.000 5.0 1 +K75 sp2_sp2_3 N3 C5 N4 C6 180.000 5.0 1 +K75 sp2_sp3_2 C5 N4 C6 C7 120.000 20.0 6 +K75 sp2_sp3_3 C1 N C H13 0.000 20.0 6 +K75 const_2 C2 C12 N5 C1 0.000 0.0 1 +K75 const_3 C10 C11 C12 N5 180.000 0.0 1 +K75 const_4 N5 C12 C2 N1 0.000 0.0 1 +K75 const_5 N C1 N1 C2 180.000 0.0 1 +K75 const_6 C12 C2 N1 C1 0.000 0.0 1 +K75 const_7 N C1 N5 C12 180.000 0.0 1 +K75 sp2_sp2_4 N1 C1 N C 180.000 5.0 2 +K75 const_8 N1 C2 C3 C4 180.000 0.0 1 +K75 const_9 C2 C3 C4 C10 0.000 0.0 1 +K75 sp2_sp2_5 C3 C4 N2 C5 180.000 5.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -202,61 +241,93 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -K75 chir_1 C6 N4 C10 C7 negative +K75 chir_1 C6 N4 C10 C7 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -K75 plan-1 C1 0.020 -K75 plan-1 C10 0.020 -K75 plan-1 C11 0.020 -K75 plan-1 C12 0.020 -K75 plan-1 C2 0.020 -K75 plan-1 C3 0.020 -K75 plan-1 C4 0.020 -K75 plan-1 C6 0.020 -K75 plan-1 H1 0.020 -K75 plan-1 H5 0.020 -K75 plan-1 H6 0.020 -K75 plan-1 N 0.020 -K75 plan-1 N1 0.020 -K75 plan-1 N2 0.020 -K75 plan-1 N5 0.020 -K75 plan-2 C5 0.020 -K75 plan-2 N2 0.020 -K75 plan-2 N3 0.020 -K75 plan-2 N4 0.020 -K75 plan-3 C5 0.020 -K75 plan-3 H8 0.020 -K75 plan-3 H9 0.020 -K75 plan-3 N3 0.020 -K75 plan-4 C5 0.020 -K75 plan-4 C6 0.020 -K75 plan-4 H10 0.020 -K75 plan-4 N4 0.020 -K75 plan-5 C 0.020 -K75 plan-5 C1 0.020 -K75 plan-5 H12 0.020 -K75 plan-5 N 0.020 +K75 plan-1 C10 0.020 +K75 plan-1 C11 0.020 +K75 plan-1 C12 0.020 +K75 plan-1 C2 0.020 +K75 plan-1 C3 0.020 +K75 plan-1 C4 0.020 +K75 plan-1 C6 0.020 +K75 plan-1 H1 0.020 +K75 plan-1 H6 0.020 +K75 plan-1 N1 0.020 +K75 plan-1 N2 0.020 +K75 plan-1 N5 0.020 +K75 plan-2 C1 0.020 +K75 plan-2 C11 0.020 +K75 plan-2 C12 0.020 +K75 plan-2 C2 0.020 +K75 plan-2 C3 0.020 +K75 plan-2 H5 0.020 +K75 plan-2 N 0.020 +K75 plan-2 N1 0.020 +K75 plan-2 N5 0.020 +K75 plan-3 C5 0.020 +K75 plan-3 N2 0.020 +K75 plan-3 N3 0.020 +K75 plan-3 N4 0.020 +K75 plan-4 C5 0.020 +K75 plan-4 H8 0.020 +K75 plan-4 H9 0.020 +K75 plan-4 N3 0.020 +K75 plan-5 C5 0.020 +K75 plan-5 C6 0.020 +K75 plan-5 H10 0.020 +K75 plan-5 N4 0.020 +K75 plan-6 C 0.020 +K75 plan-6 C1 0.020 +K75 plan-6 H12 0.020 +K75 plan-6 N 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +K75 ring-1 C10 NO +K75 ring-1 C4 NO +K75 ring-1 C5 NO +K75 ring-1 C6 NO +K75 ring-1 N2 NO +K75 ring-1 N4 NO +K75 ring-2 C10 YES +K75 ring-2 C12 YES +K75 ring-2 C11 YES +K75 ring-2 C2 YES +K75 ring-2 C3 YES +K75 ring-2 C4 YES +K75 ring-3 C12 YES +K75 ring-3 N1 YES +K75 ring-3 C1 YES +K75 ring-3 C2 YES +K75 ring-3 N5 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -K75 InChI InChI 1.03 InChI=1S/C13H14N6/c1-3-4-8-7-5-10-11(19-13(15-2)18-10)6-9(7)17-12(14)16-8/h5-6,8H,1-2H3,(H3,14,16,17)(H2,15,18,19)/t8-/m1/s1 -K75 InChIKey InChI 1.03 BBZKTHUVWQCRHC-MRVPVSSYSA-N -K75 SMILES_CANONICAL CACTVS 3.385 CNc1[nH]c2cc3N=C(N)N[C@H](C#CC)c3cc2n1 -K75 SMILES CACTVS 3.385 CNc1[nH]c2cc3N=C(N)N[CH](C#CC)c3cc2n1 -K75 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC#C[C@@H]1c2cc3c(cc2N=C(N1)N)[nH]c(n3)NC -K75 SMILES "OpenEye OEToolkits" 2.0.7 CC#CC1c2cc3c(cc2N=C(N1)N)[nH]c(n3)NC +K75 InChI InChI 1.03 "InChI=1S/C13H14N6/c1-3-4-8-7-5-10-11(19-13(15-2)18-10)6-9(7)17-12(14)16-8/h5-6,8H,1-2H3,(H3,14,16,17)(H2,15,18,19)/t8-/m1/s1" +K75 InChIKey InChI 1.03 BBZKTHUVWQCRHC-MRVPVSSYSA-N +K75 SMILES_CANONICAL CACTVS 3.385 "CNc1[nH]c2cc3N=C(N)N[C@H](C#CC)c3cc2n1" +K75 SMILES CACTVS 3.385 "CNc1[nH]c2cc3N=C(N)N[CH](C#CC)c3cc2n1" +K75 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC#C[C@@H]1c2cc3c(cc2N=C(N1)N)[nH]c(n3)NC" +K75 SMILES "OpenEye OEToolkits" 2.0.7 "CC#CC1c2cc3c(cc2N=C(N1)N)[nH]c(n3)NC" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -K75 acedrg 243 "dictionary generator" -K75 acedrg_database 11 "data source" -K75 rdkit 2017.03.2 "Chemoinformatics tool" -K75 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +K75 acedrg 326 "dictionary generator" +K75 acedrg_database 12 "data source" +K75 rdkit 2023.03.3 "Chemoinformatics tool" +K75 servalcat 0.4.120 'optimization tool' diff --git a/k/K7F.cif b/k/K7F.cif index c0fca19a0..8a5da6b2e 100644 --- a/k/K7F.cif +++ b/k/K7F.cif @@ -7,175 +7,252 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -K7F K7F 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)-5-(pyridin-4-yl)pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzamide NON-POLYMER 71 40 . +K7F K7F "4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)-5-(pyridin-4-yl)pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzamide" NON-POLYMER 71 40 . data_comp_K7F loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -K7F N N NH2 0 48.752 -37.846 34.343 -K7F C C C 0 47.882 -36.896 34.025 -K7F O O O 0 46.680 -37.141 33.832 -K7F C1 C CR6 0 48.379 -35.495 33.900 -K7F C10 C CH2 0 51.899 -31.406 34.771 -K7F C11 C CH2 0 52.613 -30.972 36.050 -K7F C12 C CH1 0 52.499 -29.473 36.272 -K7F C13 C CR6 0 53.993 -27.566 35.662 -K7F C14 C CR6 0 53.975 -25.527 36.739 -K7F C15 C CR6 0 52.223 -24.872 38.291 -K7F C16 C CR6 0 52.387 -25.342 39.592 -K7F C17 C CH3 0 53.756 -25.547 40.183 -K7F C18 C CR16 0 51.240 -25.614 40.331 -K7F C19 C CR6 0 49.972 -25.426 39.790 -K7F C2 C CR16 0 49.377 -35.178 32.986 -K7F C20 C CSP 0 48.797 -25.715 40.573 -K7F C21 C CR16 0 49.849 -24.956 38.486 -K7F C22 C CR6 0 50.970 -24.671 37.713 -K7F C23 C CH3 0 50.832 -24.164 36.303 -K7F C24 C CR6 0 55.270 -25.270 36.244 -K7F C25 C CR16 0 55.857 -26.242 35.446 -K7F C26 C CR6 0 55.992 -24.006 36.552 -K7F C27 C CR16 0 56.525 -23.762 37.804 -K7F C28 C CR16 0 57.189 -22.571 38.047 -K7F C29 C CR16 0 56.835 -21.857 35.920 -K7F C3 C CR16 0 49.839 -33.875 32.870 -K7F C30 C CR16 0 56.158 -23.020 35.596 -K7F C4 C CR16 0 47.851 -34.485 34.695 -K7F C5 C CR16 0 48.313 -33.182 34.580 -K7F C6 C CR6 0 49.314 -32.859 33.667 -K7F C7 C CH2 0 49.810 -31.439 33.544 -K7F C8 C CH2 0 50.435 -29.503 34.861 -K7F C9 C CH2 0 51.053 -29.024 36.165 -K7F N1 N NT 0 50.505 -30.959 34.747 -K7F N2 N NH1 0 53.354 -28.725 35.355 -K7F N3 N NRD6 0 53.339 -26.663 36.447 -K7F N4 N NSP 0 47.835 -25.944 41.158 -K7F N5 N NRD6 0 55.235 -27.383 35.150 -K7F N6 N NRD6 0 57.353 -21.616 37.127 -K7F O1 O O2 0 53.366 -24.591 37.525 -K7F H1 H H 0 49.612 -37.652 34.479 -K7F H2 H H 0 48.480 -38.691 34.424 -K7F H3 H H 0 52.367 -31.038 34.002 -K7F H4 H H 0 51.928 -32.376 34.704 -K7F H5 H H 0 52.221 -31.443 36.818 -K7F H6 H H 0 53.561 -31.220 35.994 -K7F H7 H H 0 52.799 -29.288 37.192 -K7F H8 H H 0 53.680 -25.981 41.048 -K7F H9 H H 0 54.195 -24.688 40.292 -K7F H10 H H 0 54.286 -26.105 39.590 -K7F H11 H H 0 51.332 -25.932 41.215 -K7F H12 H H 0 49.744 -35.852 32.441 -K7F H13 H H 0 48.992 -24.826 38.111 -K7F H14 H H 0 49.900 -23.972 36.112 -K7F H15 H H 0 51.155 -24.837 35.683 -K7F H16 H H 0 51.355 -23.352 36.197 -K7F H17 H H 0 56.723 -26.094 35.103 -K7F H18 H H 0 56.439 -24.404 38.496 -K7F H19 H H 0 57.547 -22.423 38.909 -K7F H20 H H 0 56.939 -21.196 35.253 -K7F H21 H H 0 50.517 -33.675 32.246 -K7F H22 H H 0 55.812 -23.138 34.722 -K7F H23 H H 0 47.175 -34.686 35.318 -K7F H24 H H 0 47.945 -32.507 35.126 -K7F H25 H H 0 49.040 -30.858 33.360 -K7F H26 H H 0 50.416 -31.375 32.773 -K7F H27 H H 0 50.905 -29.098 34.112 -K7F H28 H H 0 49.506 -29.216 34.827 -K7F H29 H H 0 51.008 -28.045 36.209 -K7F H30 H H 0 50.543 -29.387 36.922 -K7F H32 H H 0 53.465 -29.034 34.546 +K7F N N1 N NH2 0 51.815 -37.206 38.335 +K7F C C1 C C 0 50.826 -36.704 37.597 +K7F O O1 O O 0 49.659 -37.091 37.778 +K7F C1 C2 C CR6 0 51.115 -35.680 36.527 +K7F C10 C3 C CH2 0 51.906 -30.702 34.821 +K7F C11 C4 C CH2 0 51.233 -29.398 35.228 +K7F C12 C5 C CH1 0 51.062 -28.449 34.037 +K7F C13 C6 C CR6 0 52.910 -26.775 34.316 +K7F C14 C7 C CR6 0 53.035 -25.414 36.169 +K7F C15 C8 C CR6 0 51.270 -25.414 38.034 +K7F C16 C9 C CR6 0 51.352 -26.159 39.206 +K7F C17 C10 C CH3 0 52.691 -26.487 39.811 +K7F C18 C11 C CR16 0 50.172 -26.556 39.827 +K7F C19 C12 C CR6 0 48.944 -26.253 39.261 +K7F C2 C13 C CR16 0 52.390 -35.231 36.192 +K7F C20 C14 C CSP 0 47.725 -26.667 39.915 +K7F C21 C15 C CR16 0 48.887 -25.554 38.066 +K7F C22 C16 C CR6 0 50.047 -25.175 37.396 +K7F C23 C17 C CH3 0 49.901 -24.369 36.129 +K7F C24 C18 C CR6 0 54.220 -24.797 35.697 +K7F C25 C19 C CR16 0 54.595 -25.220 34.417 +K7F C26 C20 C CR6 0 54.907 -23.661 36.397 +K7F C27 C21 C CR16 0 55.107 -23.661 37.766 +K7F C28 C22 C CR16 0 55.776 -22.619 38.376 +K7F C29 C23 C CR16 0 56.154 -21.610 36.399 +K7F C3 C24 C CR16 0 52.582 -34.288 35.198 +K7F C30 C25 C CR16 0 55.506 -22.617 35.712 +K7F C4 C26 C CR16 0 50.039 -35.137 35.829 +K7F C5 C27 C CR16 0 50.228 -34.191 34.837 +K7F C6 C28 C CR6 0 51.503 -33.755 34.504 +K7F C7 C29 C CH2 0 51.701 -32.717 33.424 +K7F C8 C30 C CH2 0 51.039 -30.518 32.551 +K7F C9 C31 C CH2 0 50.389 -29.170 32.862 +K7F N1 N2 N N30 0 51.152 -31.377 33.747 +K7F N2 N3 N NH1 0 52.308 -27.769 33.640 +K7F N3 N4 N N20 0 52.435 -26.415 35.534 +K7F N4 N5 N NSP 0 46.760 -26.996 40.432 +K7F N5 N6 N N20 0 53.996 -26.207 33.755 +K7F N6 N7 N N20 0 56.307 -21.593 37.719 +K7F O1 O2 O O 0 52.524 -25.115 37.420 +K7F H1 H1 H H 0 51.621 -37.831 38.939 +K7F H2 H2 H H 0 52.659 -36.950 38.277 +K7F H3 H3 H H 0 52.820 -30.519 34.524 +K7F H4 H4 H H 0 51.956 -31.279 35.604 +K7F H5 H5 H H 0 50.347 -29.594 35.614 +K7F H6 H6 H H 0 51.773 -28.957 35.924 +K7F H7 H7 H H 0 50.426 -27.753 34.326 +K7F H8 H8 H H 0 52.573 -26.885 40.691 +K7F H9 H9 H H 0 53.218 -25.675 39.901 +K7F H10 H10 H H 0 53.163 -27.114 39.237 +K7F H11 H11 H H 0 50.218 -27.033 40.641 +K7F H12 H12 H H 0 53.141 -35.575 36.640 +K7F H13 H13 H H 0 48.051 -25.344 37.678 +K7F H14 H14 H H 0 49.434 -24.898 35.461 +K7F H15 H15 H H 0 50.768 -24.111 35.786 +K7F H16 H16 H H 0 49.386 -23.566 36.315 +K7F H17 H17 H H 0 55.359 -24.834 34.021 +K7F H18 H18 H H 0 54.754 -24.357 38.296 +K7F H19 H19 H H 0 55.868 -22.637 39.316 +K7F H20 H20 H H 0 56.519 -20.894 35.903 +K7F H21 H21 H H 0 53.457 -34.002 34.991 +K7F H22 H22 H H 0 55.421 -22.553 34.772 +K7F H23 H23 H H 0 49.162 -35.414 36.030 +K7F H24 H24 H H 0 49.481 -33.841 34.379 +K7F H25 H25 H H 0 52.660 -32.636 33.218 +K7F H26 H26 H H 0 51.279 -33.050 32.601 +K7F H27 H27 H H 0 51.926 -30.364 32.169 +K7F H28 H28 H H 0 50.500 -30.971 31.876 +K7F H29 H29 H H 0 49.436 -29.311 33.075 +K7F H30 H30 H H 0 50.436 -28.595 32.063 +K7F H32 H32 H H 0 52.702 -28.019 32.922 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +K7F N N(CC[6a]O)(H)2 +K7F C C(C[6a]C[6a]2)(NHH)(O) +K7F O O(CC[6a]N) +K7F C1 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +K7F C10 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +K7F C11 C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +K7F C12 C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|N<3>,4|H<1>} +K7F C13 C[6a](N[6a]C[6a])2(NC[6]H){1|C<3>,1|H<1>,1|O<2>} +K7F C14 C[6a](C[6a]C[6a]2)(N[6a]C[6a])(OC[6a]){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +K7F C15 C[6a](C[6a]C[6a]C)2(OC[6a]){1|C<3>,2|H<1>} +K7F C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CH3){1|C<2>,1|C<3>,1|C<4>} +K7F C17 C(C[6a]C[6a]2)(H)3 +K7F C18 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|O<2>} +K7F C19 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|C<4>} +K7F C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +K7F C20 C(C[6a]C[6a]2)(N) +K7F C21 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|O<2>} +K7F C22 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CH3){1|C<2>,1|C<3>,1|C<4>} +K7F C23 C(C[6a]C[6a]2)(H)3 +K7F C24 C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(C[6a]N[6a]O){2|H<1>,3|C<3>} +K7F C25 C[6a](C[6a]C[6a]2)(N[6a]C[6a])(H){1|N<2>,1|N<3>,1|O<2>,2|C<3>} +K7F C26 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|O<2>,3|H<1>,3|N<2>} +K7F C27 C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +K7F C28 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +K7F C29 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +K7F C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +K7F C30 C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +K7F C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +K7F C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +K7F C6 C[6a](C[6a]C[6a]H)2(CN[6]HH){1|C<3>,2|H<1>} +K7F C7 C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +K7F C8 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +K7F C9 C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +K7F N1 N[6](C[6]C[6]HH)2(CC[6a]HH){1|C<4>,4|H<1>} +K7F N2 N(C[6a]N[6a]2)(C[6]C[6]2H)(H) +K7F N3 N[6a](C[6a]C[6a]O)(C[6a]N[6a]N){2|C<3>} +K7F N4 N(CC[6a]) +K7F N5 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){2|C<3>} +K7F N6 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +K7F O1 O(C[6a]C[6a]N[6a])(C[6a]C[6a]2) +K7F H1 H(NCH) +K7F H2 H(NCH) +K7F H3 H(C[6]C[6]N[6]H) +K7F H4 H(C[6]C[6]N[6]H) +K7F H5 H(C[6]C[6]2H) +K7F H6 H(C[6]C[6]2H) +K7F H7 H(C[6]C[6]2N) +K7F H8 H(CC[6a]HH) +K7F H9 H(CC[6a]HH) +K7F H10 H(CC[6a]HH) +K7F H11 H(C[6a]C[6a]2) +K7F H12 H(C[6a]C[6a]2) +K7F H13 H(C[6a]C[6a]2) +K7F H14 H(CC[6a]HH) +K7F H15 H(CC[6a]HH) +K7F H16 H(CC[6a]HH) +K7F H17 H(C[6a]C[6a]N[6a]) +K7F H18 H(C[6a]C[6a]2) +K7F H19 H(C[6a]C[6a]N[6a]) +K7F H20 H(C[6a]C[6a]N[6a]) +K7F H21 H(C[6a]C[6a]2) +K7F H22 H(C[6a]C[6a]2) +K7F H23 H(C[6a]C[6a]2) +K7F H24 H(C[6a]C[6a]2) +K7F H25 H(CC[6a]N[6]H) +K7F H26 H(CC[6a]N[6]H) +K7F H27 H(C[6]C[6]N[6]H) +K7F H28 H(C[6]C[6]N[6]H) +K7F H29 H(C[6]C[6]2H) +K7F H30 H(C[6]C[6]2H) +K7F H32 H(NC[6a]C[6]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -K7F C8 C9 SINGLE n 1.517 0.0183 1.517 0.0183 -K7F C8 N1 SINGLE n 1.458 0.0100 1.458 0.0100 -K7F C7 N1 SINGLE n 1.465 0.0100 1.465 0.0100 -K7F C6 C7 SINGLE n 1.509 0.0100 1.509 0.0100 -K7F C25 N5 DOUBLE y 1.329 0.0100 1.329 0.0100 -K7F C13 N5 SINGLE y 1.348 0.0100 1.348 0.0100 -K7F C12 C9 SINGLE n 1.517 0.0100 1.517 0.0100 -K7F C13 N2 SINGLE n 1.350 0.0189 1.350 0.0189 -K7F C12 N2 SINGLE n 1.457 0.0100 1.457 0.0100 -K7F C10 N1 SINGLE n 1.458 0.0100 1.458 0.0100 -K7F C3 C6 DOUBLE y 1.389 0.0102 1.389 0.0102 -K7F C2 C3 SINGLE y 1.384 0.0100 1.384 0.0100 -K7F C24 C25 SINGLE y 1.388 0.0100 1.388 0.0100 -K7F C5 C6 SINGLE y 1.389 0.0102 1.389 0.0102 -K7F C13 N3 DOUBLE y 1.353 0.0114 1.353 0.0114 -K7F C11 C12 SINGLE n 1.517 0.0100 1.517 0.0100 -K7F C10 C11 SINGLE n 1.517 0.0183 1.517 0.0183 -K7F C1 C2 DOUBLE y 1.386 0.0100 1.386 0.0100 -K7F C29 C30 DOUBLE y 1.381 0.0100 1.381 0.0100 +K7F C8 C9 SINGLE n 1.520 0.0101 1.520 0.0101 +K7F C8 N1 SINGLE n 1.460 0.0100 1.460 0.0100 +K7F C7 N1 SINGLE n 1.467 0.0103 1.467 0.0103 +K7F C6 C7 SINGLE n 1.506 0.0100 1.506 0.0100 +K7F C25 N5 DOUBLE y 1.329 0.0100 1.329 0.0100 +K7F C13 N5 SINGLE y 1.346 0.0155 1.346 0.0155 +K7F C12 C9 SINGLE n 1.518 0.0127 1.518 0.0127 +K7F C13 N2 SINGLE n 1.334 0.0100 1.334 0.0100 +K7F C12 N2 SINGLE n 1.462 0.0100 1.462 0.0100 +K7F C10 N1 SINGLE n 1.460 0.0100 1.460 0.0100 +K7F C3 C6 DOUBLE y 1.390 0.0115 1.390 0.0115 +K7F C2 C3 SINGLE y 1.384 0.0100 1.384 0.0100 +K7F C24 C25 SINGLE y 1.391 0.0118 1.391 0.0118 +K7F C5 C6 SINGLE y 1.390 0.0115 1.390 0.0115 +K7F C13 N3 DOUBLE y 1.355 0.0120 1.355 0.0120 +K7F C11 C12 SINGLE n 1.518 0.0127 1.518 0.0127 +K7F C10 C11 SINGLE n 1.520 0.0101 1.520 0.0101 +K7F C1 C2 DOUBLE y 1.387 0.0100 1.387 0.0100 +K7F C29 C30 DOUBLE y 1.381 0.0109 1.381 0.0109 K7F C26 C30 SINGLE y 1.379 0.0100 1.379 0.0100 -K7F C4 C5 DOUBLE y 1.384 0.0100 1.384 0.0100 -K7F C24 C26 SINGLE n 1.487 0.0100 1.487 0.0100 -K7F C14 C24 DOUBLE y 1.407 0.0131 1.407 0.0131 -K7F C29 N6 SINGLE y 1.332 0.0107 1.332 0.0107 -K7F C14 N3 SINGLE y 1.325 0.0125 1.325 0.0125 -K7F C1 C4 SINGLE y 1.386 0.0100 1.386 0.0100 -K7F C C1 SINGLE n 1.492 0.0100 1.492 0.0100 +K7F C4 C5 DOUBLE y 1.384 0.0100 1.384 0.0100 +K7F C24 C26 SINGLE n 1.489 0.0100 1.489 0.0100 +K7F C14 C24 DOUBLE y 1.408 0.0126 1.408 0.0126 +K7F C29 N6 SINGLE y 1.332 0.0124 1.332 0.0124 +K7F C14 N3 SINGLE y 1.331 0.0147 1.331 0.0147 +K7F C1 C4 SINGLE y 1.387 0.0100 1.387 0.0100 +K7F C C1 SINGLE n 1.493 0.0112 1.493 0.0112 K7F C26 C27 DOUBLE y 1.379 0.0100 1.379 0.0100 -K7F C14 O1 SINGLE n 1.362 0.0100 1.362 0.0100 -K7F N C SINGLE n 1.326 0.0100 1.326 0.0100 -K7F C O DOUBLE n 1.241 0.0105 1.241 0.0105 -K7F C28 N6 DOUBLE y 1.332 0.0107 1.332 0.0107 -K7F C27 C28 SINGLE y 1.381 0.0100 1.381 0.0100 -K7F C15 O1 SINGLE n 1.402 0.0100 1.402 0.0100 -K7F C22 C23 SINGLE n 1.503 0.0112 1.503 0.0112 -K7F C15 C22 SINGLE y 1.389 0.0100 1.389 0.0100 -K7F C15 C16 DOUBLE y 1.389 0.0100 1.389 0.0100 -K7F C21 C22 DOUBLE y 1.387 0.0100 1.387 0.0100 -K7F C16 C17 SINGLE n 1.503 0.0112 1.503 0.0112 -K7F C16 C18 SINGLE y 1.387 0.0100 1.387 0.0100 -K7F C19 C21 SINGLE y 1.388 0.0100 1.388 0.0100 -K7F C18 C19 DOUBLE y 1.388 0.0100 1.388 0.0100 -K7F C19 C20 SINGLE n 1.441 0.0104 1.441 0.0104 -K7F C20 N4 TRIPLE n 1.149 0.0200 1.149 0.0200 -K7F N H1 SINGLE n 1.016 0.0100 0.891 0.0200 -K7F N H2 SINGLE n 1.016 0.0100 0.891 0.0200 -K7F C10 H3 SINGLE n 1.089 0.0100 0.973 0.0129 -K7F C10 H4 SINGLE n 1.089 0.0100 0.973 0.0129 -K7F C11 H5 SINGLE n 1.089 0.0100 0.982 0.0100 -K7F C11 H6 SINGLE n 1.089 0.0100 0.982 0.0100 -K7F C12 H7 SINGLE n 1.089 0.0100 0.985 0.0100 -K7F C17 H8 SINGLE n 1.089 0.0100 0.971 0.0135 -K7F C17 H9 SINGLE n 1.089 0.0100 0.971 0.0135 -K7F C17 H10 SINGLE n 1.089 0.0100 0.971 0.0135 -K7F C18 H11 SINGLE n 1.082 0.0130 0.944 0.0123 -K7F C2 H12 SINGLE n 1.082 0.0130 0.941 0.0168 -K7F C21 H13 SINGLE n 1.082 0.0130 0.944 0.0123 -K7F C23 H14 SINGLE n 1.089 0.0100 0.971 0.0135 -K7F C23 H15 SINGLE n 1.089 0.0100 0.971 0.0135 -K7F C23 H16 SINGLE n 1.089 0.0100 0.971 0.0135 -K7F C25 H17 SINGLE n 1.082 0.0130 0.943 0.0180 -K7F C27 H18 SINGLE n 1.082 0.0130 0.948 0.0200 -K7F C28 H19 SINGLE n 1.082 0.0130 0.945 0.0200 -K7F C29 H20 SINGLE n 1.082 0.0130 0.945 0.0200 -K7F C3 H21 SINGLE n 1.082 0.0130 0.943 0.0173 -K7F C30 H22 SINGLE n 1.082 0.0130 0.948 0.0200 -K7F C4 H23 SINGLE n 1.082 0.0130 0.941 0.0168 -K7F C5 H24 SINGLE n 1.082 0.0130 0.943 0.0173 -K7F C7 H25 SINGLE n 1.089 0.0100 0.982 0.0103 -K7F C7 H26 SINGLE n 1.089 0.0100 0.982 0.0103 -K7F C8 H27 SINGLE n 1.089 0.0100 0.973 0.0129 -K7F C8 H28 SINGLE n 1.089 0.0100 0.973 0.0129 -K7F C9 H29 SINGLE n 1.089 0.0100 0.982 0.0100 -K7F C9 H30 SINGLE n 1.089 0.0100 0.982 0.0100 -K7F N2 H32 SINGLE n 1.016 0.0100 0.873 0.0200 +K7F C14 O1 SINGLE n 1.376 0.0126 1.376 0.0126 +K7F N C SINGLE n 1.327 0.0100 1.327 0.0100 +K7F C O DOUBLE n 1.240 0.0103 1.240 0.0103 +K7F C28 N6 DOUBLE y 1.332 0.0124 1.332 0.0124 +K7F C27 C28 SINGLE y 1.381 0.0109 1.381 0.0109 +K7F C15 O1 SINGLE n 1.397 0.0200 1.397 0.0200 +K7F C22 C23 SINGLE n 1.503 0.0116 1.503 0.0116 +K7F C15 C22 SINGLE y 1.387 0.0100 1.387 0.0100 +K7F C15 C16 DOUBLE y 1.387 0.0100 1.387 0.0100 +K7F C21 C22 DOUBLE y 1.391 0.0100 1.391 0.0100 +K7F C16 C17 SINGLE n 1.503 0.0116 1.503 0.0116 +K7F C16 C18 SINGLE y 1.391 0.0100 1.391 0.0100 +K7F C19 C21 SINGLE y 1.389 0.0100 1.389 0.0100 +K7F C18 C19 DOUBLE y 1.389 0.0100 1.389 0.0100 +K7F C19 C20 SINGLE n 1.444 0.0100 1.444 0.0100 +K7F C20 N4 TRIPLE n 1.143 0.0104 1.143 0.0104 +K7F N H1 SINGLE n 1.013 0.0120 0.889 0.0200 +K7F N H2 SINGLE n 1.013 0.0120 0.889 0.0200 +K7F C10 H3 SINGLE n 1.092 0.0100 0.973 0.0187 +K7F C10 H4 SINGLE n 1.092 0.0100 0.973 0.0187 +K7F C11 H5 SINGLE n 1.092 0.0100 0.986 0.0100 +K7F C11 H6 SINGLE n 1.092 0.0100 0.986 0.0100 +K7F C12 H7 SINGLE n 1.092 0.0100 0.987 0.0100 +K7F C17 H8 SINGLE n 1.092 0.0100 0.972 0.0144 +K7F C17 H9 SINGLE n 1.092 0.0100 0.972 0.0144 +K7F C17 H10 SINGLE n 1.092 0.0100 0.972 0.0144 +K7F C18 H11 SINGLE n 1.085 0.0150 0.945 0.0132 +K7F C2 H12 SINGLE n 1.085 0.0150 0.942 0.0169 +K7F C21 H13 SINGLE n 1.085 0.0150 0.945 0.0132 +K7F C23 H14 SINGLE n 1.092 0.0100 0.972 0.0144 +K7F C23 H15 SINGLE n 1.092 0.0100 0.972 0.0144 +K7F C23 H16 SINGLE n 1.092 0.0100 0.972 0.0144 +K7F C25 H17 SINGLE n 1.085 0.0150 0.944 0.0162 +K7F C27 H18 SINGLE n 1.085 0.0150 0.946 0.0200 +K7F C28 H19 SINGLE n 1.085 0.0150 0.944 0.0200 +K7F C29 H20 SINGLE n 1.085 0.0150 0.944 0.0200 +K7F C3 H21 SINGLE n 1.085 0.0150 0.944 0.0143 +K7F C30 H22 SINGLE n 1.085 0.0150 0.946 0.0200 +K7F C4 H23 SINGLE n 1.085 0.0150 0.942 0.0169 +K7F C5 H24 SINGLE n 1.085 0.0150 0.944 0.0143 +K7F C7 H25 SINGLE n 1.092 0.0100 0.982 0.0141 +K7F C7 H26 SINGLE n 1.092 0.0100 0.982 0.0141 +K7F C8 H27 SINGLE n 1.092 0.0100 0.973 0.0187 +K7F C8 H28 SINGLE n 1.092 0.0100 0.973 0.0187 +K7F C9 H29 SINGLE n 1.092 0.0100 0.986 0.0100 +K7F C9 H30 SINGLE n 1.092 0.0100 0.986 0.0100 +K7F N2 H32 SINGLE n 1.013 0.0120 0.854 0.0171 loop_ _chem_comp_angle.comp_id @@ -184,134 +261,134 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -K7F C N H1 120.236 2.75 -K7F C N H2 120.236 2.75 -K7F H1 N H2 119.529 2.83 -K7F C1 C N 118.026 1.50 -K7F C1 C O 119.820 1.50 -K7F N C O 122.155 1.50 -K7F C2 C1 C4 118.954 1.50 -K7F C2 C1 C 120.523 2.37 -K7F C4 C1 C 120.523 2.37 -K7F N1 C10 C11 111.032 1.50 -K7F N1 C10 H3 109.373 1.50 -K7F N1 C10 H4 109.373 1.50 -K7F C11 C10 H3 109.494 1.50 -K7F C11 C10 H4 109.494 1.50 -K7F H3 C10 H4 108.159 1.50 -K7F C12 C11 C10 110.795 1.50 -K7F C12 C11 H5 109.341 1.50 -K7F C12 C11 H6 109.341 1.50 -K7F C10 C11 H5 109.507 1.50 -K7F C10 C11 H6 109.507 1.50 -K7F H5 C11 H6 108.048 1.50 -K7F C9 C12 N2 111.209 2.04 -K7F C9 C12 C11 110.769 1.50 -K7F C9 C12 H7 107.655 1.50 -K7F N2 C12 C11 111.209 2.04 -K7F N2 C12 H7 108.206 1.50 -K7F C11 C12 H7 107.655 1.50 -K7F N5 C13 N2 118.201 1.62 -K7F N5 C13 N3 123.598 1.50 -K7F N2 C13 N3 118.201 1.62 -K7F C24 C14 N3 122.548 1.50 -K7F C24 C14 O1 119.033 1.50 -K7F N3 C14 O1 118.419 2.69 -K7F O1 C15 C22 118.370 1.60 -K7F O1 C15 C16 118.370 1.60 -K7F C22 C15 C16 123.260 1.50 -K7F C15 C16 C17 121.095 1.50 -K7F C15 C16 C18 117.839 1.50 -K7F C17 C16 C18 121.066 1.50 -K7F C16 C17 H8 109.597 1.50 -K7F C16 C17 H9 109.597 1.50 -K7F C16 C17 H10 109.597 1.50 -K7F H8 C17 H9 109.348 1.50 -K7F H8 C17 H10 109.348 1.50 -K7F H9 C17 H10 109.348 1.50 -K7F C16 C18 C19 120.964 1.50 -K7F C16 C18 H11 118.926 1.50 -K7F C19 C18 H11 120.110 1.50 -K7F C21 C19 C18 119.133 1.50 -K7F C21 C19 C20 120.434 1.50 -K7F C18 C19 C20 120.434 1.50 -K7F C3 C2 C1 120.524 1.50 -K7F C3 C2 H12 119.641 1.50 -K7F C1 C2 H12 119.835 1.50 -K7F C19 C20 N4 177.968 1.50 -K7F C22 C21 C19 120.964 1.50 -K7F C22 C21 H13 118.926 1.50 -K7F C19 C21 H13 120.110 1.50 -K7F C23 C22 C15 121.095 1.50 -K7F C23 C22 C21 121.066 1.50 -K7F C15 C22 C21 117.839 1.50 -K7F C22 C23 H14 109.597 1.50 -K7F C22 C23 H15 109.597 1.50 -K7F C22 C23 H16 109.597 1.50 -K7F H14 C23 H15 109.348 1.50 -K7F H14 C23 H16 109.348 1.50 -K7F H15 C23 H16 109.348 1.50 -K7F C25 C24 C26 120.054 1.50 -K7F C25 C24 C14 119.335 1.50 -K7F C26 C24 C14 120.610 1.50 -K7F N5 C25 C24 122.484 1.50 -K7F N5 C25 H17 118.607 1.50 -K7F C24 C25 H17 118.909 1.50 -K7F C30 C26 C24 121.708 1.52 -K7F C30 C26 C27 116.585 1.50 -K7F C24 C26 C27 121.708 1.52 -K7F C26 C27 C28 119.674 1.50 -K7F C26 C27 H18 120.360 1.50 -K7F C28 C27 H18 119.966 1.50 -K7F N6 C28 C27 123.770 1.50 -K7F N6 C28 H19 117.887 1.50 -K7F C27 C28 H19 118.343 1.50 -K7F C30 C29 N6 123.770 1.50 -K7F C30 C29 H20 118.343 1.50 -K7F N6 C29 H20 117.887 1.50 -K7F C6 C3 C2 120.705 1.50 -K7F C6 C3 H21 119.668 1.50 -K7F C2 C3 H21 119.627 1.50 -K7F C29 C30 C26 119.674 1.50 -K7F C29 C30 H22 119.966 1.50 -K7F C26 C30 H22 120.360 1.50 -K7F C5 C4 C1 120.524 1.50 -K7F C5 C4 H23 119.641 1.50 -K7F C1 C4 H23 119.835 1.50 -K7F C6 C5 C4 120.705 1.50 -K7F C6 C5 H24 119.668 1.50 -K7F C4 C5 H24 119.627 1.50 -K7F C7 C6 C3 120.706 1.50 -K7F C7 C6 C5 120.706 1.50 -K7F C3 C6 C5 118.588 1.50 -K7F N1 C7 C6 113.287 1.50 -K7F N1 C7 H25 108.958 1.50 -K7F N1 C7 H26 108.958 1.50 -K7F C6 C7 H25 109.108 1.50 -K7F C6 C7 H26 109.108 1.50 -K7F H25 C7 H26 107.841 1.50 -K7F C9 C8 N1 111.032 1.50 -K7F C9 C8 H27 109.494 1.50 -K7F C9 C8 H28 109.494 1.50 -K7F N1 C8 H27 109.373 1.50 -K7F N1 C8 H28 109.373 1.50 -K7F H27 C8 H28 108.159 1.50 -K7F C8 C9 C12 110.795 1.50 -K7F C8 C9 H29 109.507 1.50 -K7F C8 C9 H30 109.507 1.50 -K7F C12 C9 H29 109.341 1.50 -K7F C12 C9 H30 109.341 1.50 -K7F H29 C9 H30 108.048 1.50 -K7F C8 N1 C7 110.624 1.50 -K7F C8 N1 C10 109.879 1.50 -K7F C7 N1 C10 110.624 1.50 -K7F C13 N2 C12 123.282 2.33 -K7F C13 N2 H32 117.846 2.15 -K7F C12 N2 H32 118.872 1.57 -K7F C13 N3 C14 115.937 1.50 -K7F C25 N5 C13 116.098 1.50 -K7F C29 N6 C28 116.528 1.50 -K7F C14 O1 C15 119.209 2.48 +K7F C N H1 120.142 3.00 +K7F C N H2 120.142 3.00 +K7F H1 N H2 119.717 3.00 +K7F C1 C N 117.945 1.50 +K7F C1 C O 119.706 1.50 +K7F N C O 122.350 1.50 +K7F C2 C1 C4 119.042 1.50 +K7F C2 C1 C 120.479 3.00 +K7F C4 C1 C 120.479 3.00 +K7F N1 C10 C11 110.962 1.50 +K7F N1 C10 H3 109.362 1.50 +K7F N1 C10 H4 109.362 1.50 +K7F C11 C10 H3 109.461 1.50 +K7F C11 C10 H4 109.461 1.50 +K7F H3 C10 H4 108.220 1.50 +K7F C12 C11 C10 110.411 1.50 +K7F C12 C11 H5 109.327 1.50 +K7F C12 C11 H6 109.327 1.50 +K7F C10 C11 H5 109.588 1.50 +K7F C10 C11 H6 109.588 1.50 +K7F H5 C11 H6 108.077 1.50 +K7F C9 C12 N2 110.857 3.00 +K7F C9 C12 C11 110.630 1.50 +K7F C9 C12 H7 107.760 1.78 +K7F N2 C12 C11 110.857 3.00 +K7F N2 C12 H7 108.274 1.50 +K7F C11 C12 H7 107.760 1.78 +K7F N5 C13 N2 117.966 1.50 +K7F N5 C13 N3 124.068 2.05 +K7F N2 C13 N3 117.966 1.50 +K7F C24 C14 N3 122.923 1.50 +K7F C24 C14 O1 118.524 1.50 +K7F N3 C14 O1 118.554 3.00 +K7F O1 C15 C22 118.635 1.50 +K7F O1 C15 C16 118.635 1.50 +K7F C22 C15 C16 122.729 1.81 +K7F C15 C16 C17 121.025 1.50 +K7F C15 C16 C18 117.817 1.50 +K7F C17 C16 C18 121.158 1.50 +K7F C16 C17 H8 109.613 1.50 +K7F C16 C17 H9 109.613 1.50 +K7F C16 C17 H10 109.613 1.50 +K7F H8 C17 H9 109.334 1.91 +K7F H8 C17 H10 109.334 1.91 +K7F H9 C17 H10 109.334 1.91 +K7F C16 C18 C19 120.632 1.50 +K7F C16 C18 H11 118.975 1.50 +K7F C19 C18 H11 120.393 1.50 +K7F C21 C19 C18 120.373 1.50 +K7F C21 C19 C20 119.814 1.50 +K7F C18 C19 C20 119.814 1.50 +K7F C3 C2 C1 120.539 1.50 +K7F C3 C2 H12 119.638 1.50 +K7F C1 C2 H12 119.824 1.50 +K7F C19 C20 N4 180.000 3.00 +K7F C22 C21 C19 120.632 1.50 +K7F C22 C21 H13 118.975 1.50 +K7F C19 C21 H13 120.393 1.50 +K7F C23 C22 C15 121.025 1.50 +K7F C23 C22 C21 121.158 1.50 +K7F C15 C22 C21 117.817 1.50 +K7F C22 C23 H14 109.613 1.50 +K7F C22 C23 H15 109.613 1.50 +K7F C22 C23 H16 109.613 1.50 +K7F H14 C23 H15 109.334 1.91 +K7F H14 C23 H16 109.334 1.91 +K7F H15 C23 H16 109.334 1.91 +K7F C25 C24 C26 121.042 1.50 +K7F C25 C24 C14 117.282 3.00 +K7F C26 C24 C14 121.676 1.50 +K7F N5 C25 C24 122.917 1.50 +K7F N5 C25 H17 118.393 1.50 +K7F C24 C25 H17 118.690 1.50 +K7F C30 C26 C24 121.674 2.79 +K7F C30 C26 C27 116.652 1.51 +K7F C24 C26 C27 121.674 2.79 +K7F C26 C27 C28 119.648 1.50 +K7F C26 C27 H18 120.311 1.50 +K7F C28 C27 H18 120.042 1.50 +K7F N6 C28 C27 123.691 1.50 +K7F N6 C28 H19 117.991 1.50 +K7F C27 C28 H19 118.318 1.65 +K7F C30 C29 N6 123.691 1.50 +K7F C30 C29 H20 118.318 1.65 +K7F N6 C29 H20 117.991 1.50 +K7F C6 C3 C2 120.585 1.50 +K7F C6 C3 H21 119.727 1.50 +K7F C2 C3 H21 119.688 1.50 +K7F C29 C30 C26 119.648 1.50 +K7F C29 C30 H22 120.042 1.50 +K7F C26 C30 H22 120.311 1.50 +K7F C5 C4 C1 120.539 1.50 +K7F C5 C4 H23 119.638 1.50 +K7F C1 C4 H23 119.824 1.50 +K7F C6 C5 C4 120.585 1.50 +K7F C6 C5 H24 119.727 1.50 +K7F C4 C5 H24 119.688 1.50 +K7F C7 C6 C3 120.645 1.61 +K7F C7 C6 C5 120.645 1.61 +K7F C3 C6 C5 118.710 1.50 +K7F N1 C7 C6 113.381 1.82 +K7F N1 C7 H25 108.907 1.50 +K7F N1 C7 H26 108.907 1.50 +K7F C6 C7 H25 109.210 1.50 +K7F C6 C7 H26 109.210 1.50 +K7F H25 C7 H26 107.874 3.00 +K7F C9 C8 N1 110.962 1.50 +K7F C9 C8 H27 109.461 1.50 +K7F C9 C8 H28 109.461 1.50 +K7F N1 C8 H27 109.362 1.50 +K7F N1 C8 H28 109.362 1.50 +K7F H27 C8 H28 108.220 1.50 +K7F C8 C9 C12 110.411 1.50 +K7F C8 C9 H29 109.588 1.50 +K7F C8 C9 H30 109.588 1.50 +K7F C12 C9 H29 109.327 1.50 +K7F C12 C9 H30 109.327 1.50 +K7F H29 C9 H30 108.077 1.50 +K7F C8 N1 C7 110.531 1.50 +K7F C8 N1 C10 109.985 1.50 +K7F C7 N1 C10 110.531 1.50 +K7F C13 N2 C12 123.381 1.50 +K7F C13 N2 H32 117.476 2.08 +K7F C12 N2 H32 119.142 1.50 +K7F C13 N3 C14 116.300 1.50 +K7F C25 N5 C13 116.511 1.50 +K7F C29 N6 C28 116.670 2.24 +K7F C14 O1 C15 118.953 3.00 loop_ _chem_comp_tor.comp_id @@ -323,48 +400,47 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -K7F sp2_sp2_17 O C N H1 0.000 5.0 2 -K7F sp2_sp3_19 C15 C16 C17 H8 150.000 10.0 6 -K7F const_33 C17 C16 C18 C19 180.000 10.0 2 -K7F const_28 C16 C18 C19 C20 180.000 10.0 2 -K7F other_tor_1 N4 C20 C19 C21 90.000 10.0 1 -K7F const_25 C20 C19 C21 C22 180.000 10.0 2 -K7F const_39 C1 C2 C3 C6 0.000 10.0 2 -K7F const_20 C19 C21 C22 C23 180.000 10.0 2 -K7F sp2_sp3_13 C15 C22 C23 H14 150.000 10.0 6 -K7F const_sp2_sp2_7 C26 C24 C25 N5 180.000 5.0 2 -K7F sp2_sp2_5 C25 C24 C26 C30 180.000 5.0 2 -K7F sp2_sp2_9 N C C1 C2 180.000 5.0 2 -K7F const_sp2_sp2_3 C24 C25 N5 C13 0.000 5.0 2 -K7F const_77 C30 C26 C27 C28 0.000 10.0 2 -K7F const_57 C24 C26 C30 C29 180.000 10.0 2 -K7F const_67 C26 C27 C28 N6 0.000 10.0 2 -K7F const_65 C27 C28 N6 C29 0.000 10.0 2 -K7F const_59 N6 C29 C30 C26 0.000 10.0 2 -K7F const_63 C30 C29 N6 C28 0.000 10.0 2 -K7F const_44 C2 C3 C6 C7 180.000 10.0 2 -K7F const_51 C1 C4 C5 C6 0.000 10.0 2 -K7F const_48 C4 C5 C6 C7 180.000 10.0 2 -K7F sp2_sp3_2 C3 C6 C7 N1 -90.000 10.0 6 -K7F sp3_sp3_41 C6 C7 N1 C8 -60.000 10.0 3 -K7F sp3_sp3_13 N1 C8 C9 C12 60.000 10.0 3 -K7F sp3_sp3_8 C9 C8 N1 C7 60.000 10.0 3 -K7F const_37 C C1 C2 C3 180.000 10.0 2 -K7F const_75 C C1 C4 C5 180.000 10.0 2 -K7F sp3_sp3_2 C11 C10 N1 C7 180.000 10.0 3 -K7F sp3_sp3_46 N1 C10 C11 C12 180.000 10.0 3 -K7F sp3_sp3_32 C10 C11 C12 N2 180.000 10.0 3 -K7F sp3_sp3_28 N2 C12 C9 C8 60.000 10.0 3 -K7F sp2_sp3_8 C13 N2 C12 C9 120.000 10.0 6 -K7F sp2_sp2_1 N5 C13 N2 C12 180.000 5.0 2 -K7F const_72 N2 C13 N3 C14 180.000 10.0 2 -K7F const_sp2_sp2_2 N2 C13 N5 C25 180.000 5.0 2 -K7F const_11 O1 C14 C24 C25 180.000 10.0 2 -K7F const_14 O1 C14 N3 C13 180.000 10.0 2 -K7F sp2_sp2_13 C24 C14 O1 C15 180.000 5.0 2 -K7F const_84 O1 C15 C16 C17 0.000 10.0 2 -K7F const_18 O1 C15 C22 C23 0.000 10.0 2 -K7F sp2_sp2_19 C22 C15 O1 C14 180.000 5.0 2 +K7F sp2_sp2_1 O C N H1 0.000 5.0 2 +K7F sp2_sp3_1 C15 C16 C17 H8 150.000 20.0 6 +K7F const_0 C17 C16 C18 C19 180.000 0.0 1 +K7F const_1 C16 C18 C19 C20 180.000 0.0 1 +K7F const_2 C20 C19 C21 C22 180.000 0.0 1 +K7F const_3 C1 C2 C3 C6 0.000 0.0 1 +K7F const_4 C19 C21 C22 C23 180.000 0.0 1 +K7F sp2_sp3_2 C15 C22 C23 H14 150.000 20.0 6 +K7F const_5 C26 C24 C25 N5 180.000 0.0 1 +K7F sp2_sp2_2 C25 C24 C26 C30 180.000 5.0 2 +K7F sp2_sp2_3 N C C1 C2 180.000 5.0 2 +K7F const_6 C24 C25 N5 C13 0.000 0.0 1 +K7F const_7 C30 C26 C27 C28 0.000 0.0 1 +K7F const_8 C24 C26 C30 C29 180.000 0.0 1 +K7F const_9 C26 C27 C28 N6 0.000 0.0 1 +K7F const_10 C27 C28 N6 C29 0.000 0.0 1 +K7F const_11 N6 C29 C30 C26 0.000 0.0 1 +K7F const_12 C30 C29 N6 C28 0.000 0.0 1 +K7F const_13 C2 C3 C6 C7 180.000 0.0 1 +K7F const_14 C1 C4 C5 C6 0.000 0.0 1 +K7F const_15 C4 C5 C6 C7 180.000 0.0 1 +K7F sp2_sp3_3 C3 C6 C7 N1 -90.000 20.0 6 +K7F sp3_sp3_1 C6 C7 N1 C8 -60.000 10.0 3 +K7F sp3_sp3_2 N1 C8 C9 C12 60.000 10.0 3 +K7F sp3_sp3_3 C9 C8 N1 C7 60.000 10.0 3 +K7F const_16 C C1 C2 C3 180.000 0.0 1 +K7F const_17 C C1 C4 C5 180.000 0.0 1 +K7F sp3_sp3_4 C11 C10 N1 C7 180.000 10.0 3 +K7F sp3_sp3_5 N1 C10 C11 C12 180.000 10.0 3 +K7F sp3_sp3_6 C10 C11 C12 N2 180.000 10.0 3 +K7F sp3_sp3_7 N2 C12 C9 C8 60.000 10.0 3 +K7F sp2_sp3_4 C13 N2 C12 C9 120.000 20.0 6 +K7F sp2_sp2_4 N5 C13 N2 C12 180.000 5.0 2 +K7F const_18 N2 C13 N3 C14 180.000 0.0 1 +K7F const_19 N2 C13 N5 C25 180.000 0.0 1 +K7F const_20 O1 C14 C24 C25 180.000 0.0 1 +K7F const_21 O1 C14 N3 C13 180.000 0.0 1 +K7F sp2_sp2_5 C24 C14 O1 C15 180.000 5.0 2 +K7F const_22 O1 C15 C16 C17 0.000 0.0 1 +K7F const_23 O1 C15 C22 C23 0.000 0.0 1 +K7F sp2_sp2_6 C22 C15 O1 C14 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -375,7 +451,7 @@ _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign K7F chir_1 C12 N2 C9 C11 both -K7F chir_2 N1 C7 C8 C10 both +K7F chir_2 N1 C7 C8 C10 both loop_ _chem_comp_plane_atom.comp_id @@ -393,15 +469,15 @@ K7F plan-1 C22 0.020 K7F plan-1 C23 0.020 K7F plan-1 H11 0.020 K7F plan-1 H13 0.020 -K7F plan-1 O1 0.020 -K7F plan-2 C 0.020 -K7F plan-2 C1 0.020 -K7F plan-2 C2 0.020 -K7F plan-2 C3 0.020 -K7F plan-2 C4 0.020 -K7F plan-2 C5 0.020 -K7F plan-2 C6 0.020 -K7F plan-2 C7 0.020 +K7F plan-1 O1 0.020 +K7F plan-2 C 0.020 +K7F plan-2 C1 0.020 +K7F plan-2 C2 0.020 +K7F plan-2 C3 0.020 +K7F plan-2 C4 0.020 +K7F plan-2 C5 0.020 +K7F plan-2 C6 0.020 +K7F plan-2 C7 0.020 K7F plan-2 H12 0.020 K7F plan-2 H21 0.020 K7F plan-2 H23 0.020 @@ -412,10 +488,10 @@ K7F plan-3 C24 0.020 K7F plan-3 C25 0.020 K7F plan-3 C26 0.020 K7F plan-3 H17 0.020 -K7F plan-3 N2 0.020 -K7F plan-3 N3 0.020 -K7F plan-3 N5 0.020 -K7F plan-3 O1 0.020 +K7F plan-3 N2 0.020 +K7F plan-3 N3 0.020 +K7F plan-3 N5 0.020 +K7F plan-3 O1 0.020 K7F plan-4 C24 0.020 K7F plan-4 C26 0.020 K7F plan-4 C27 0.020 @@ -426,19 +502,55 @@ K7F plan-4 H18 0.020 K7F plan-4 H19 0.020 K7F plan-4 H20 0.020 K7F plan-4 H22 0.020 -K7F plan-4 N6 0.020 -K7F plan-5 C 0.020 -K7F plan-5 H1 0.020 -K7F plan-5 H2 0.020 -K7F plan-5 N 0.020 -K7F plan-6 C 0.020 -K7F plan-6 C1 0.020 -K7F plan-6 N 0.020 -K7F plan-6 O 0.020 +K7F plan-4 N6 0.020 +K7F plan-5 C 0.020 +K7F plan-5 H1 0.020 +K7F plan-5 H2 0.020 +K7F plan-5 N 0.020 +K7F plan-6 C 0.020 +K7F plan-6 C1 0.020 +K7F plan-6 N 0.020 +K7F plan-6 O 0.020 K7F plan-7 C12 0.020 K7F plan-7 C13 0.020 K7F plan-7 H32 0.020 -K7F plan-7 N2 0.020 +K7F plan-7 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +K7F ring-1 C15 YES +K7F ring-1 C16 YES +K7F ring-1 C18 YES +K7F ring-1 C19 YES +K7F ring-1 C21 YES +K7F ring-1 C22 YES +K7F ring-2 C1 YES +K7F ring-2 C2 YES +K7F ring-2 C3 YES +K7F ring-2 C4 YES +K7F ring-2 C5 YES +K7F ring-2 C6 YES +K7F ring-3 C13 YES +K7F ring-3 C14 YES +K7F ring-3 C24 YES +K7F ring-3 C25 YES +K7F ring-3 N3 YES +K7F ring-3 N5 YES +K7F ring-4 C26 YES +K7F ring-4 C27 YES +K7F ring-4 C28 YES +K7F ring-4 C29 YES +K7F ring-4 C30 YES +K7F ring-4 N6 YES +K7F ring-5 C10 NO +K7F ring-5 C11 NO +K7F ring-5 C12 NO +K7F ring-5 C8 NO +K7F ring-5 C9 NO +K7F ring-5 N1 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -446,20 +558,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -K7F SMILES ACDLabs 12.01 NC(=O)c1ccc(cc1)CN2CCC(CC2)Nc5nc(Oc3c(cc(cc3C)C#N)C)c(c4ccncc4)cn5 -K7F InChI InChI 1.03 InChI=1S/C31H31N7O2/c1-20-15-23(17-32)16-21(2)28(20)40-30-27(24-7-11-34-12-8-24)18-35-31(37-30)36-26-9-13-38(14-10-26)19-22-3-5-25(6-4-22)29(33)39/h3-8,11-12,15-16,18,26H,9-10,13-14,19H2,1-2H3,(H2,33,39)(H,35,36,37) -K7F InChIKey InChI 1.03 VMVRZYRSNHFXGE-UHFFFAOYSA-N -K7F SMILES_CANONICAL CACTVS 3.385 Cc1cc(cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)C(N)=O)ncc2c5ccncc5)C#N -K7F SMILES CACTVS 3.385 Cc1cc(cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)C(N)=O)ncc2c5ccncc5)C#N -K7F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1cc(cc(c1Oc2c(cnc(n2)NC3CCN(CC3)Cc4ccc(cc4)C(=O)N)c5ccncc5)C)C#N -K7F SMILES "OpenEye OEToolkits" 2.0.7 Cc1cc(cc(c1Oc2c(cnc(n2)NC3CCN(CC3)Cc4ccc(cc4)C(=O)N)c5ccncc5)C)C#N +K7F SMILES ACDLabs 12.01 "NC(=O)c1ccc(cc1)CN2CCC(CC2)Nc5nc(Oc3c(cc(cc3C)C#N)C)c(c4ccncc4)cn5" +K7F InChI InChI 1.03 "InChI=1S/C31H31N7O2/c1-20-15-23(17-32)16-21(2)28(20)40-30-27(24-7-11-34-12-8-24)18-35-31(37-30)36-26-9-13-38(14-10-26)19-22-3-5-25(6-4-22)29(33)39/h3-8,11-12,15-16,18,26H,9-10,13-14,19H2,1-2H3,(H2,33,39)(H,35,36,37)" +K7F InChIKey InChI 1.03 VMVRZYRSNHFXGE-UHFFFAOYSA-N +K7F SMILES_CANONICAL CACTVS 3.385 "Cc1cc(cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)C(N)=O)ncc2c5ccncc5)C#N" +K7F SMILES CACTVS 3.385 "Cc1cc(cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)C(N)=O)ncc2c5ccncc5)C#N" +K7F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1Oc2c(cnc(n2)NC3CCN(CC3)Cc4ccc(cc4)C(=O)N)c5ccncc5)C)C#N" +K7F SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1Oc2c(cnc(n2)NC3CCN(CC3)Cc4ccc(cc4)C(=O)N)c5ccncc5)C)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -K7F acedrg 243 "dictionary generator" -K7F acedrg_database 11 "data source" -K7F rdkit 2017.03.2 "Chemoinformatics tool" -K7F refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +K7F acedrg 326 "dictionary generator" +K7F acedrg_database 12 "data source" +K7F rdkit 2023.03.3 "Chemoinformatics tool" +K7F servalcat 0.4.120 'optimization tool' diff --git a/k/K9W.cif b/k/K9W.cif index 64cb574b9..d8911fef2 100644 --- a/k/K9W.cif +++ b/k/K9W.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,131 +7,188 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -K9W K9W (2~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide NON-POLYMER 50 26 . -# +K9W K9W "(2~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide" NON-POLYMER 50 26 . + data_comp_K9W -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -K9W C1 C CSP 0 37.016 29.964 23.553 -K9W C2 C CH2 0 25.736 26.238 20.563 -K9W C3 C CR16 0 35.170 28.353 23.437 -K9W C7 C CR16 0 30.754 28.002 23.446 -K9W C8 C CR16 0 30.883 29.163 21.366 -K9W C9 C CR16 0 29.422 27.704 23.193 -K9W C10 C CR16 0 29.551 28.861 21.119 -K9W C11 C CR6 0 35.631 29.657 23.298 -K9W C12 C CR6 0 32.939 29.059 22.803 -K9W C13 C CR6 0 31.512 28.740 22.537 -K9W C14 C CR6 0 28.796 28.132 22.029 -K9W C15 C C 0 29.161 25.209 20.316 -K9W C16 C CH2 0 32.219 24.241 18.354 -K9W C19 C CH1 0 30.263 25.254 19.255 -K9W C20 C CH2 0 27.347 27.797 21.749 -K9W C21 C CH1 0 27.133 26.386 21.167 -K9W N23 N NT2 0 24.682 26.301 21.577 -K9W N25 N NH1 0 28.161 26.090 20.152 -K9W C4 C CR16 0 34.754 30.663 22.912 -K9W C5 C CR16 0 33.839 28.064 23.190 -K9W C6 C CR16 0 33.425 30.362 22.668 -K9W C17 C CH2 0 30.903 23.883 18.996 -K9W C18 C CH2 0 32.625 25.548 19.008 -K9W N22 N NSP 0 38.130 30.188 23.727 -K9W N24 N NT1 0 31.421 26.051 19.685 -K9W O26 O O 0 29.249 24.455 21.288 -K9W H1 H H 0 25.677 25.380 20.094 -K9W H2 H H 0 25.591 26.952 19.906 -K9W H3 H H 0 35.757 27.666 23.698 -K9W H4 H H 0 31.153 27.702 24.246 -K9W H5 H H 0 31.371 29.664 20.733 -K9W H6 H H 0 28.932 27.204 23.824 -K9W H7 H H 0 29.149 29.160 20.320 -K9W H8 H H 0 32.889 23.547 18.521 -K9W H9 H H 0 32.115 24.354 17.387 -K9W H10 H H 0 29.909 25.627 18.410 -K9W H11 H H 0 26.987 28.457 21.119 -K9W H12 H H 0 26.838 27.875 22.584 -K9W H13 H H 0 27.213 25.740 21.909 -K9W H14 H H 0 23.927 25.966 21.251 -K9W H15 H H 0 24.522 27.147 21.795 -K9W H17 H H 0 28.105 26.531 19.375 -K9W H18 H H 0 35.058 31.548 22.815 -K9W H19 H H 0 33.532 27.172 23.288 -K9W H20 H H 0 32.832 31.054 22.404 -K9W H21 H H 0 30.350 23.343 18.392 -K9W H22 H H 0 31.046 23.388 19.830 -K9W H23 H H 0 32.933 26.187 18.338 -K9W H24 H H 0 33.345 25.403 19.650 -K9W H25 H H 0 31.567 25.945 20.555 +K9W C1 C1 C CSP 0 7.079 -2.983 -2.931 +K9W C2 C2 C CH2 0 -2.665 3.416 1.395 +K9W C3 C3 C CR16 0 5.904 -1.591 -1.295 +K9W C7 C4 C CR16 0 2.693 1.320 -0.470 +K9W C8 C5 C CR16 0 1.324 0.148 -2.022 +K9W C9 C6 C CR16 0 1.610 2.106 -0.114 +K9W C10 C7 C CR16 0 0.243 0.932 -1.654 +K9W C11 C8 C CR6 0 5.956 -2.164 -2.554 +K9W C12 C9 C CR6 0 3.768 -0.545 -1.824 +K9W C13 C10 C CR6 0 2.582 0.289 -1.416 +K9W C14 C11 C CR6 0 0.361 1.927 -0.693 +K9W C15 C12 C C 0 -2.004 0.193 2.021 +K9W C16 C13 C CH2 0 -4.355 -2.618 2.572 +K9W C19 C14 C CH1 0 -2.605 -1.185 1.787 +K9W C20 C15 C CH2 0 -0.828 2.802 -0.307 +K9W C21 C16 C CH1 0 -1.522 2.446 1.022 +K9W N23 N1 N N32 0 -3.886 3.258 0.594 +K9W N25 N2 N NH1 0 -2.030 1.063 0.987 +K9W C4 C17 C CR16 0 4.922 -1.946 -3.448 +K9W C5 C18 C CR16 0 4.821 -0.811 -0.938 +K9W C6 C19 C CR16 0 3.842 -1.169 -3.077 +K9W C17 C20 C CH2 0 -4.104 -1.209 2.071 +K9W C18 C21 C CH2 0 -3.107 -2.991 3.299 +K9W N22 N3 N NSP 0 7.971 -3.633 -3.230 +K9W N24 N4 N N31 0 -2.022 -2.220 2.661 +K9W O26 O1 O O 0 -1.538 0.470 3.131 +K9W H1 H1 H H 0 -2.342 4.338 1.302 +K9W H2 H2 H H 0 -2.891 3.278 2.340 +K9W H3 H3 H H 0 6.602 -1.734 -0.678 +K9W H4 H4 H H 0 3.520 1.476 -0.046 +K9W H5 H5 H H 0 1.189 -0.527 -2.665 +K9W H6 H6 H H 0 1.722 2.777 0.541 +K9W H7 H7 H H 0 -0.593 0.789 -2.068 +K9W H8 H8 H H 0 -4.519 -3.232 1.825 +K9W H9 H9 H H 0 -5.126 -2.641 3.174 +K9W H10 H10 H H 0 -2.425 -1.414 0.843 +K9W H11 H11 H H 0 -0.521 3.736 -0.256 +K9W H12 H12 H H 0 -1.498 2.761 -1.027 +K9W H13 H13 H H 0 -0.845 2.504 1.729 +K9W H14 H14 H H 0 -4.542 3.736 0.937 +K9W H15 H15 H H 0 -3.773 3.534 -0.236 +K9W H17 H17 H H 0 -2.408 0.811 0.208 +K9W H18 H18 H H 0 4.948 -2.331 -4.309 +K9W H19 H19 H H 0 4.809 -0.430 -0.071 +K9W H20 H20 H H 0 3.156 -1.023 -3.713 +K9W H21 H21 H H 0 -4.346 -0.546 2.752 +K9W H22 H22 H H 0 -4.616 -1.030 1.254 +K9W H23 H23 H H 0 -2.936 -3.951 3.223 +K9W H24 H24 H H 0 -3.179 -2.762 4.248 +K9W H25 H25 H H 0 -1.451 -2.753 2.223 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +K9W C1 C(C[6a]C[6a]2)(N) +K9W C2 C(CCHN)(NHH)(H)2 +K9W C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +K9W C7 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +K9W C8 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +K9W C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +K9W C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +K9W C11 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +K9W C12 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +K9W C13 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +K9W C14 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +K9W C15 C(C[5]C[5]N[5]H)(NCH)(O) +K9W C16 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,2|H<1>} +K9W C19 C[5](C[5]C[5]HH)(N[5]C[5]H)(CNO)(H){4|H<1>} +K9W C20 C(C[6a]C[6a]2)(CCHN)(H)2 +K9W C21 C(CC[6a]HH)(CHHN)(NCH)(H) +K9W N23 N(CCHH)(H)2 +K9W N25 N(CC[5]O)(CCCH)(H) +K9W C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +K9W C5 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +K9W C6 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +K9W C17 C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{3|H<1>} +K9W C18 C[5](C[5]C[5]HH)(N[5]C[5]H)(H)2{1|C<3>,3|H<1>} +K9W N22 N(CC[6a]) +K9W N24 N[5](C[5]C[5]CH)(C[5]C[5]HH)(H){4|H<1>} +K9W O26 O(CC[5]N) +K9W H1 H(CCHN) +K9W H2 H(CCHN) +K9W H3 H(C[6a]C[6a]2) +K9W H4 H(C[6a]C[6a]2) +K9W H5 H(C[6a]C[6a]2) +K9W H6 H(C[6a]C[6a]2) +K9W H7 H(C[6a]C[6a]2) +K9W H8 H(C[5]C[5]2H) +K9W H9 H(C[5]C[5]2H) +K9W H10 H(C[5]C[5]N[5]C) +K9W H11 H(CC[6a]CH) +K9W H12 H(CC[6a]CH) +K9W H13 H(CCCN) +K9W H14 H(NCH) +K9W H15 H(NCH) +K9W H17 H(NCC) +K9W H18 H(C[6a]C[6a]2) +K9W H19 H(C[6a]C[6a]2) +K9W H20 H(C[6a]C[6a]2) +K9W H21 H(C[5]C[5]2H) +K9W H22 H(C[5]C[5]2H) +K9W H23 H(C[5]C[5]N[5]H) +K9W H24 H(C[5]C[5]N[5]H) +K9W H25 H(N[5]C[5]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -K9W C16 C17 SINGLE n 1.508 0.0200 1.508 0.0200 -K9W C16 C18 SINGLE n 1.515 0.0118 1.515 0.0118 -K9W C19 C17 SINGLE n 1.534 0.0126 1.534 0.0126 -K9W C18 N24 SINGLE n 1.468 0.0152 1.468 0.0152 -K9W C19 N24 SINGLE n 1.468 0.0148 1.468 0.0148 -K9W C15 C19 SINGLE n 1.523 0.0117 1.523 0.0117 -K9W C15 N25 SINGLE n 1.337 0.0100 1.337 0.0100 -K9W C15 O26 DOUBLE n 1.231 0.0100 1.231 0.0100 -K9W C21 N25 SINGLE n 1.470 0.0100 1.470 0.0100 -K9W C8 C10 DOUBLE y 1.385 0.0100 1.385 0.0100 -K9W C10 C14 SINGLE y 1.385 0.0110 1.385 0.0110 -K9W C2 C21 SINGLE n 1.529 0.0117 1.529 0.0117 -K9W C2 N23 SINGLE n 1.464 0.0200 1.464 0.0200 -K9W C8 C13 SINGLE y 1.391 0.0104 1.391 0.0104 -K9W C20 C21 SINGLE n 1.539 0.0101 1.539 0.0101 -K9W C4 C6 DOUBLE y 1.381 0.0100 1.381 0.0100 -K9W C12 C6 SINGLE y 1.393 0.0100 1.393 0.0100 -K9W C11 C4 SINGLE y 1.386 0.0109 1.386 0.0109 -K9W C14 C20 SINGLE n 1.512 0.0103 1.512 0.0103 -K9W C9 C14 DOUBLE y 1.385 0.0110 1.385 0.0110 -K9W C12 C13 SINGLE n 1.486 0.0100 1.486 0.0100 -K9W C7 C13 DOUBLE y 1.391 0.0104 1.391 0.0104 -K9W C12 C5 DOUBLE y 1.393 0.0100 1.393 0.0100 -K9W C1 C11 SINGLE n 1.441 0.0112 1.441 0.0112 -K9W C3 C11 DOUBLE y 1.386 0.0109 1.386 0.0109 -K9W C1 N22 TRIPLE n 1.149 0.0200 1.149 0.0200 -K9W C7 C9 SINGLE y 1.385 0.0100 1.385 0.0100 -K9W C3 C5 SINGLE y 1.381 0.0100 1.381 0.0100 -K9W C2 H1 SINGLE n 1.089 0.0100 0.980 0.0143 -K9W C2 H2 SINGLE n 1.089 0.0100 0.980 0.0143 -K9W C3 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -K9W C7 H4 SINGLE n 1.082 0.0130 0.943 0.0170 -K9W C8 H5 SINGLE n 1.082 0.0130 0.943 0.0170 -K9W C9 H6 SINGLE n 1.082 0.0130 0.943 0.0173 -K9W C10 H7 SINGLE n 1.082 0.0130 0.943 0.0173 -K9W C16 H8 SINGLE n 1.089 0.0100 0.979 0.0132 -K9W C16 H9 SINGLE n 1.089 0.0100 0.979 0.0132 -K9W C19 H10 SINGLE n 1.089 0.0100 0.990 0.0121 -K9W C20 H11 SINGLE n 1.089 0.0100 0.981 0.0150 -K9W C20 H12 SINGLE n 1.089 0.0100 0.981 0.0150 -K9W C21 H13 SINGLE n 1.089 0.0100 0.988 0.0127 -K9W N23 H14 SINGLE n 1.036 0.0160 0.888 0.0200 -K9W N23 H15 SINGLE n 1.036 0.0160 0.888 0.0200 -K9W N25 H17 SINGLE n 1.016 0.0100 0.895 0.0200 -K9W C4 H18 SINGLE n 1.082 0.0130 0.941 0.0168 -K9W C5 H19 SINGLE n 1.082 0.0130 0.949 0.0126 -K9W C6 H20 SINGLE n 1.082 0.0130 0.949 0.0126 -K9W C17 H21 SINGLE n 1.089 0.0100 0.981 0.0193 -K9W C17 H22 SINGLE n 1.089 0.0100 0.981 0.0193 -K9W C18 H23 SINGLE n 1.089 0.0100 0.975 0.0100 -K9W C18 H24 SINGLE n 1.089 0.0100 0.975 0.0100 -K9W N24 H25 SINGLE n 1.036 0.0160 0.887 0.0200 +K9W C16 C17 SINGLE n 1.516 0.0179 1.516 0.0179 +K9W C16 C18 SINGLE n 1.492 0.0200 1.492 0.0200 +K9W C19 C17 SINGLE n 1.519 0.0200 1.519 0.0200 +K9W C18 N24 SINGLE n 1.475 0.0200 1.475 0.0200 +K9W C19 N24 SINGLE n 1.470 0.0180 1.470 0.0180 +K9W C15 C19 SINGLE n 1.516 0.0100 1.516 0.0100 +K9W C15 N25 SINGLE n 1.339 0.0117 1.339 0.0117 +K9W C15 O26 DOUBLE n 1.233 0.0100 1.233 0.0100 +K9W C21 N25 SINGLE n 1.462 0.0124 1.462 0.0124 +K9W C8 C10 DOUBLE y 1.385 0.0100 1.385 0.0100 +K9W C10 C14 SINGLE y 1.390 0.0116 1.390 0.0116 +K9W C2 C21 SINGLE n 1.538 0.0113 1.538 0.0113 +K9W C2 N23 SINGLE n 1.461 0.0200 1.461 0.0200 +K9W C8 C13 SINGLE y 1.393 0.0121 1.393 0.0121 +K9W C20 C21 SINGLE n 1.534 0.0108 1.534 0.0108 +K9W C4 C6 DOUBLE y 1.381 0.0100 1.381 0.0100 +K9W C12 C6 SINGLE y 1.394 0.0100 1.394 0.0100 +K9W C11 C4 SINGLE y 1.388 0.0115 1.388 0.0115 +K9W C14 C20 SINGLE n 1.523 0.0100 1.523 0.0100 +K9W C9 C14 DOUBLE y 1.390 0.0116 1.390 0.0116 +K9W C12 C13 SINGLE n 1.486 0.0108 1.486 0.0108 +K9W C7 C13 DOUBLE y 1.393 0.0121 1.393 0.0121 +K9W C12 C5 DOUBLE y 1.394 0.0100 1.394 0.0100 +K9W C1 C11 SINGLE n 1.440 0.0107 1.440 0.0107 +K9W C3 C11 DOUBLE y 1.388 0.0115 1.388 0.0115 +K9W C1 N22 TRIPLE n 1.143 0.0104 1.143 0.0104 +K9W C7 C9 SINGLE y 1.385 0.0100 1.385 0.0100 +K9W C3 C5 SINGLE y 1.381 0.0100 1.381 0.0100 +K9W C2 H1 SINGLE n 1.092 0.0100 0.981 0.0171 +K9W C2 H2 SINGLE n 1.092 0.0100 0.981 0.0171 +K9W C3 H3 SINGLE n 1.085 0.0150 0.943 0.0163 +K9W C7 H4 SINGLE n 1.085 0.0150 0.944 0.0150 +K9W C8 H5 SINGLE n 1.085 0.0150 0.944 0.0150 +K9W C9 H6 SINGLE n 1.085 0.0150 0.944 0.0143 +K9W C10 H7 SINGLE n 1.085 0.0150 0.944 0.0143 +K9W C16 H8 SINGLE n 1.092 0.0100 0.979 0.0200 +K9W C16 H9 SINGLE n 1.092 0.0100 0.979 0.0200 +K9W C19 H10 SINGLE n 1.092 0.0100 0.988 0.0130 +K9W C20 H11 SINGLE n 1.092 0.0100 0.983 0.0163 +K9W C20 H12 SINGLE n 1.092 0.0100 0.983 0.0163 +K9W C21 H13 SINGLE n 1.092 0.0100 0.981 0.0200 +K9W N23 H14 SINGLE n 1.018 0.0520 0.881 0.0200 +K9W N23 H15 SINGLE n 1.018 0.0520 0.881 0.0200 +K9W N25 H17 SINGLE n 1.013 0.0120 0.896 0.0200 +K9W C4 H18 SINGLE n 1.085 0.0150 0.943 0.0163 +K9W C5 H19 SINGLE n 1.085 0.0150 0.948 0.0146 +K9W C6 H20 SINGLE n 1.085 0.0150 0.948 0.0146 +K9W C17 H21 SINGLE n 1.092 0.0100 0.980 0.0103 +K9W C17 H22 SINGLE n 1.092 0.0100 0.980 0.0103 +K9W C18 H23 SINGLE n 1.092 0.0100 0.978 0.0103 +K9W C18 H24 SINGLE n 1.092 0.0100 0.978 0.0103 +K9W N24 H25 SINGLE n 1.018 0.0520 0.895 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -140,97 +196,98 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -K9W C11 C1 N22 177.968 1.50 -K9W C21 C2 N23 111.883 2.59 -K9W C21 C2 H1 109.041 1.50 -K9W C21 C2 H2 109.041 1.50 -K9W N23 C2 H1 108.870 1.50 -K9W N23 C2 H2 108.870 1.50 -K9W H1 C2 H2 107.873 1.50 -K9W C11 C3 C5 119.849 1.50 -K9W C11 C3 H3 120.380 1.50 -K9W C5 C3 H3 119.770 1.50 -K9W C13 C7 C9 121.077 1.50 -K9W C13 C7 H4 119.469 1.50 -K9W C9 C7 H4 119.454 1.50 -K9W C10 C8 C13 121.077 1.50 -K9W C10 C8 H5 119.454 1.50 -K9W C13 C8 H5 119.469 1.50 -K9W C14 C9 C7 121.286 1.50 -K9W C14 C9 H6 119.324 1.50 -K9W C7 C9 H6 119.389 1.50 -K9W C8 C10 C14 121.286 1.50 -K9W C8 C10 H7 119.389 1.50 -K9W C14 C10 H7 119.324 1.50 -K9W C4 C11 C1 119.997 1.50 -K9W C4 C11 C3 120.007 1.50 -K9W C1 C11 C3 119.997 1.50 -K9W C6 C12 C13 121.118 1.50 -K9W C6 C12 C5 117.764 1.50 -K9W C13 C12 C5 121.118 1.50 -K9W C8 C13 C12 121.213 1.50 -K9W C8 C13 C7 117.575 1.50 -K9W C12 C13 C7 121.213 1.50 -K9W C10 C14 C20 121.150 1.50 -K9W C10 C14 C9 117.699 1.50 -K9W C20 C14 C9 121.150 1.50 -K9W C19 C15 N25 115.549 1.64 -K9W C19 C15 O26 121.201 1.50 -K9W N25 C15 O26 123.269 1.50 -K9W C17 C16 C18 104.503 1.95 -K9W C17 C16 H8 110.864 1.50 -K9W C17 C16 H9 110.864 1.50 -K9W C18 C16 H8 110.804 1.50 -K9W C18 C16 H9 110.804 1.50 -K9W H8 C16 H9 108.899 1.50 -K9W C17 C19 N24 103.430 2.23 -K9W C17 C19 C15 111.469 1.50 -K9W C17 C19 H10 110.393 1.50 -K9W N24 C19 C15 111.420 2.45 -K9W N24 C19 H10 109.296 1.50 -K9W C15 C19 H10 109.935 1.50 -K9W C21 C20 C14 113.565 1.50 -K9W C21 C20 H11 108.928 1.50 -K9W C21 C20 H12 108.928 1.50 -K9W C14 C20 H11 108.862 1.50 -K9W C14 C20 H12 108.862 1.50 -K9W H11 C20 H12 107.782 1.50 -K9W N25 C21 C2 110.258 1.50 -K9W N25 C21 C20 109.721 1.50 -K9W N25 C21 H13 108.116 1.50 -K9W C2 C21 C20 111.291 1.60 -K9W C2 C21 H13 108.031 1.50 -K9W C20 C21 H13 107.624 1.50 -K9W C2 N23 H14 109.962 3.00 -K9W C2 N23 H15 109.962 3.00 -K9W H14 N23 H15 107.243 3.00 -K9W C15 N25 C21 123.065 1.50 -K9W C15 N25 H17 118.377 2.92 -K9W C21 N25 H17 118.558 1.99 -K9W C6 C4 C11 119.849 1.50 -K9W C6 C4 H18 119.770 1.50 -K9W C11 C4 H18 120.380 1.50 -K9W C12 C5 C3 121.265 1.50 -K9W C12 C5 H19 119.375 1.50 -K9W C3 C5 H19 119.360 1.50 -K9W C4 C6 C12 121.265 1.50 -K9W C4 C6 H20 119.360 1.50 -K9W C12 C6 H20 119.375 1.50 -K9W C16 C17 C19 103.507 1.50 -K9W C16 C17 H21 110.886 1.50 -K9W C16 C17 H22 110.886 1.50 -K9W C19 C17 H21 110.895 1.50 -K9W C19 C17 H22 110.895 1.50 -K9W H21 C17 H22 108.922 1.50 -K9W C16 C18 N24 105.071 2.33 -K9W C16 C18 H23 110.867 1.50 -K9W C16 C18 H24 110.867 1.50 -K9W N24 C18 H23 110.738 1.50 -K9W N24 C18 H24 110.738 1.50 -K9W H23 C18 H24 108.731 1.50 -K9W C18 N24 C19 109.056 3.00 -K9W C18 N24 H25 106.136 2.25 -K9W C19 N24 H25 109.307 3.00 +K9W C11 C1 N22 180.000 3.00 +K9W C21 C2 N23 111.845 3.00 +K9W C21 C2 H1 108.933 1.50 +K9W C21 C2 H2 108.933 1.50 +K9W N23 C2 H1 109.260 1.50 +K9W N23 C2 H2 109.260 1.50 +K9W H1 C2 H2 108.003 1.50 +K9W C11 C3 C5 119.806 1.50 +K9W C11 C3 H3 120.370 1.50 +K9W C5 C3 H3 119.824 1.50 +K9W C13 C7 C9 121.056 1.50 +K9W C13 C7 H4 119.484 1.50 +K9W C9 C7 H4 119.461 1.50 +K9W C10 C8 C13 121.056 1.50 +K9W C10 C8 H5 119.461 1.50 +K9W C13 C8 H5 119.484 1.50 +K9W C14 C9 C7 121.222 1.50 +K9W C14 C9 H6 119.348 1.50 +K9W C7 C9 H6 119.430 1.50 +K9W C8 C10 C14 121.222 1.50 +K9W C8 C10 H7 119.430 1.50 +K9W C14 C10 H7 119.348 1.50 +K9W C4 C11 C1 119.979 1.50 +K9W C4 C11 C3 120.042 1.50 +K9W C1 C11 C3 119.979 1.50 +K9W C6 C12 C13 121.079 1.50 +K9W C6 C12 C5 117.843 1.50 +K9W C13 C12 C5 121.079 1.50 +K9W C8 C13 C12 121.177 1.50 +K9W C8 C13 C7 117.647 1.50 +K9W C12 C13 C7 121.177 1.50 +K9W C10 C14 C20 121.101 1.50 +K9W C10 C14 C9 117.798 1.50 +K9W C20 C14 C9 121.101 1.50 +K9W C19 C15 N25 116.105 3.00 +K9W C19 C15 O26 120.704 1.50 +K9W N25 C15 O26 123.191 1.50 +K9W C17 C16 C18 104.486 3.00 +K9W C17 C16 H8 110.897 1.50 +K9W C17 C16 H9 110.897 1.50 +K9W C18 C16 H8 110.795 1.50 +K9W C18 C16 H9 110.795 1.50 +K9W H8 C16 H9 108.871 1.50 +K9W C17 C19 N24 105.251 1.50 +K9W C17 C19 C15 111.562 1.50 +K9W C17 C19 H10 110.199 2.54 +K9W N24 C19 C15 112.226 1.50 +K9W N24 C19 H10 109.422 1.50 +K9W C15 C19 H10 106.059 1.50 +K9W C21 C20 C14 114.415 2.45 +K9W C21 C20 H11 108.673 1.50 +K9W C21 C20 H12 108.673 1.50 +K9W C14 C20 H11 108.859 1.50 +K9W C14 C20 H12 108.859 1.50 +K9W H11 C20 H12 107.843 2.16 +K9W N25 C21 C2 110.529 1.50 +K9W N25 C21 C20 109.973 1.50 +K9W N25 C21 H13 108.192 1.50 +K9W C2 C21 C20 110.668 3.00 +K9W C2 C21 H13 108.190 1.50 +K9W C20 C21 H13 108.253 1.50 +K9W C2 N23 H14 110.896 3.00 +K9W C2 N23 H15 110.896 3.00 +K9W H14 N23 H15 108.079 3.00 +K9W C15 N25 C21 123.692 1.73 +K9W C15 N25 H17 118.951 3.00 +K9W C21 N25 H17 117.357 3.00 +K9W C6 C4 C11 119.806 1.50 +K9W C6 C4 H18 119.824 1.50 +K9W C11 C4 H18 120.370 1.50 +K9W C12 C5 C3 121.252 1.50 +K9W C12 C5 H19 119.386 1.50 +K9W C3 C5 H19 119.363 1.50 +K9W C4 C6 C12 121.252 1.50 +K9W C4 C6 H20 119.363 1.50 +K9W C12 C6 H20 119.386 1.50 +K9W C16 C17 C19 103.478 1.50 +K9W C16 C17 H21 110.891 1.59 +K9W C16 C17 H22 110.891 1.59 +K9W C19 C17 H21 110.746 1.50 +K9W C19 C17 H22 110.746 1.50 +K9W H21 C17 H22 108.880 2.25 +K9W C16 C18 N24 105.453 3.00 +K9W C16 C18 H23 110.755 1.50 +K9W C16 C18 H24 110.755 1.50 +K9W N24 C18 H23 110.682 1.50 +K9W N24 C18 H24 110.682 1.50 +K9W H23 C18 H24 108.734 1.82 +K9W C18 N24 C19 108.354 3.00 +K9W C18 N24 H25 111.803 3.00 +K9W C19 N24 H25 112.478 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -241,32 +298,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -K9W other_tor_1 N22 C1 C11 C4 90.000 10.0 1 -K9W sp2_sp3_14 C10 C14 C20 C21 -90.000 10.0 6 -K9W sp2_sp3_1 N25 C15 C19 C17 0.000 10.0 6 -K9W sp2_sp2_3 O26 C15 N25 C21 0.000 5.0 2 -K9W sp3_sp3_1 C18 C16 C17 C19 60.000 10.0 3 -K9W sp3_sp3_31 C17 C16 C18 N24 180.000 10.0 3 -K9W sp3_sp3_11 C16 C17 C19 C15 60.000 10.0 3 -K9W sp3_sp3_21 C15 C19 N24 C18 -60.000 10.0 3 -K9W sp3_sp3_55 C14 C20 C21 N25 180.000 10.0 3 -K9W sp2_sp3_7 C15 N25 C21 C2 0.000 10.0 6 -K9W const_29 C11 C4 C6 C12 0.000 10.0 2 -K9W sp3_sp3_40 N23 C2 C21 N25 180.000 10.0 3 -K9W sp3_sp3_49 C21 C2 N23 H14 180.000 10.0 3 -K9W sp3_sp3_25 C16 C18 N24 C19 -60.000 10.0 3 -K9W const_45 C11 C3 C5 C12 0.000 10.0 2 -K9W const_23 C1 C11 C3 C5 180.000 10.0 2 -K9W const_41 C13 C7 C9 C14 0.000 10.0 2 -K9W const_sp2_sp2_1 C8 C13 C7 C9 0.000 5.0 2 -K9W const_sp2_sp2_9 C14 C10 C8 C13 0.000 5.0 2 -K9W const_sp2_sp2_7 C12 C13 C8 C10 180.000 5.0 2 -K9W const_19 C20 C14 C9 C7 180.000 10.0 2 -K9W const_14 C8 C10 C14 C20 180.000 10.0 2 -K9W const_27 C1 C11 C4 C6 180.000 10.0 2 -K9W const_37 C6 C12 C5 C3 0.000 10.0 2 -K9W const_35 C13 C12 C6 C4 180.000 10.0 2 -K9W sp2_sp2_5 C6 C12 C13 C8 180.000 5.0 2 +K9W sp2_sp3_1 C10 C14 C20 C21 -90.000 20.0 6 +K9W sp2_sp3_2 N25 C15 C19 C17 0.000 20.0 6 +K9W sp2_sp2_1 O26 C15 N25 C21 0.000 5.0 2 +K9W sp3_sp3_1 C18 C16 C17 C19 60.000 10.0 3 +K9W sp3_sp3_2 C17 C16 C18 N24 180.000 10.0 3 +K9W sp3_sp3_3 C16 C17 C19 C15 60.000 10.0 3 +K9W sp3_sp3_4 C15 C19 N24 C18 -60.000 10.0 3 +K9W sp3_sp3_5 C14 C20 C21 N25 180.000 10.0 3 +K9W sp2_sp3_3 C15 N25 C21 C2 0.000 20.0 6 +K9W const_0 C11 C4 C6 C12 0.000 0.0 1 +K9W sp3_sp3_6 N23 C2 C21 N25 180.000 10.0 3 +K9W sp3_sp3_7 C21 C2 N23 H14 180.000 10.0 3 +K9W sp3_sp3_8 C16 C18 N24 C19 -60.000 10.0 3 +K9W const_1 C11 C3 C5 C12 0.000 0.0 1 +K9W const_2 C1 C11 C3 C5 180.000 0.0 1 +K9W const_3 C13 C7 C9 C14 0.000 0.0 1 +K9W const_4 C8 C13 C7 C9 0.000 0.0 1 +K9W const_5 C14 C10 C8 C13 0.000 0.0 1 +K9W const_6 C12 C13 C8 C10 180.000 0.0 1 +K9W const_7 C20 C14 C9 C7 180.000 0.0 1 +K9W const_8 C8 C10 C14 C20 180.000 0.0 1 +K9W const_9 C1 C11 C4 C6 180.000 0.0 1 +K9W const_10 C6 C12 C5 C3 0.000 0.0 1 +K9W const_11 C13 C12 C6 C4 180.000 0.0 1 +K9W sp2_sp2_2 C6 C12 C13 C8 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -275,64 +332,90 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -K9W chir_1 C19 N24 C15 C17 positive -K9W chir_2 C21 N25 C2 C20 positive -K9W chir_3 N24 C19 C18 H25 both +K9W chir_1 C19 N24 C15 C17 positive +K9W chir_2 C21 N25 C2 C20 positive +K9W chir_3 N24 C19 C18 H25 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -K9W plan-1 C10 0.020 -K9W plan-1 C12 0.020 -K9W plan-1 C13 0.020 -K9W plan-1 C14 0.020 -K9W plan-1 C20 0.020 -K9W plan-1 C7 0.020 -K9W plan-1 C8 0.020 -K9W plan-1 C9 0.020 -K9W plan-1 H4 0.020 -K9W plan-1 H5 0.020 -K9W plan-1 H6 0.020 -K9W plan-1 H7 0.020 -K9W plan-2 C1 0.020 -K9W plan-2 C11 0.020 -K9W plan-2 C12 0.020 -K9W plan-2 C13 0.020 -K9W plan-2 C3 0.020 -K9W plan-2 C4 0.020 -K9W plan-2 C5 0.020 -K9W plan-2 C6 0.020 -K9W plan-2 H18 0.020 -K9W plan-2 H19 0.020 -K9W plan-2 H20 0.020 -K9W plan-2 H3 0.020 -K9W plan-3 C15 0.020 -K9W plan-3 C19 0.020 -K9W plan-3 N25 0.020 -K9W plan-3 O26 0.020 -K9W plan-4 C15 0.020 -K9W plan-4 C21 0.020 -K9W plan-4 H17 0.020 -K9W plan-4 N25 0.020 +K9W plan-1 C10 0.020 +K9W plan-1 C12 0.020 +K9W plan-1 C13 0.020 +K9W plan-1 C14 0.020 +K9W plan-1 C20 0.020 +K9W plan-1 C7 0.020 +K9W plan-1 C8 0.020 +K9W plan-1 C9 0.020 +K9W plan-1 H4 0.020 +K9W plan-1 H5 0.020 +K9W plan-1 H6 0.020 +K9W plan-1 H7 0.020 +K9W plan-2 C1 0.020 +K9W plan-2 C11 0.020 +K9W plan-2 C12 0.020 +K9W plan-2 C13 0.020 +K9W plan-2 C3 0.020 +K9W plan-2 C4 0.020 +K9W plan-2 C5 0.020 +K9W plan-2 C6 0.020 +K9W plan-2 H18 0.020 +K9W plan-2 H19 0.020 +K9W plan-2 H20 0.020 +K9W plan-2 H3 0.020 +K9W plan-3 C15 0.020 +K9W plan-3 C19 0.020 +K9W plan-3 N25 0.020 +K9W plan-3 O26 0.020 +K9W plan-4 C15 0.020 +K9W plan-4 C21 0.020 +K9W plan-4 H17 0.020 +K9W plan-4 N25 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +K9W ring-1 C7 YES +K9W ring-1 C8 YES +K9W ring-1 C9 YES +K9W ring-1 C10 YES +K9W ring-1 C13 YES +K9W ring-1 C14 YES +K9W ring-2 C16 NO +K9W ring-2 C19 NO +K9W ring-2 C17 NO +K9W ring-2 C18 NO +K9W ring-2 N24 NO +K9W ring-3 C3 YES +K9W ring-3 C11 YES +K9W ring-3 C12 YES +K9W ring-3 C4 YES +K9W ring-3 C5 YES +K9W ring-3 C6 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -K9W InChI InChI 1.03 InChI=1S/C21H24N4O/c22-13-16-5-9-18(10-6-16)17-7-3-15(4-8-17)12-19(14-23)25-21(26)20-2-1-11-24-20/h3-10,19-20,24H,1-2,11-12,14,23H2,(H,25,26)/t19-,20-/m0/s1 -K9W InChIKey InChI 1.03 NVHUWMJPJVDTBQ-PMACEKPBSA-N -K9W SMILES_CANONICAL CACTVS 3.385 NC[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C@@H]3CCCN3 -K9W SMILES CACTVS 3.385 NC[CH](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[CH]3CCCN3 -K9W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(ccc1C[C@@H](CN)NC(=O)[C@@H]2CCCN2)c3ccc(cc3)C#N -K9W SMILES "OpenEye OEToolkits" 2.0.7 c1cc(ccc1CC(CN)NC(=O)C2CCCN2)c3ccc(cc3)C#N +K9W InChI InChI 1.03 "InChI=1S/C21H24N4O/c22-13-16-5-9-18(10-6-16)17-7-3-15(4-8-17)12-19(14-23)25-21(26)20-2-1-11-24-20/h3-10,19-20,24H,1-2,11-12,14,23H2,(H,25,26)/t19-,20-/m0/s1" +K9W InChIKey InChI 1.03 NVHUWMJPJVDTBQ-PMACEKPBSA-N +K9W SMILES_CANONICAL CACTVS 3.385 "NC[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C@@H]3CCCN3" +K9W SMILES CACTVS 3.385 "NC[CH](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[CH]3CCCN3" +K9W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C[C@@H](CN)NC(=O)[C@@H]2CCCN2)c3ccc(cc3)C#N" +K9W SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CC(CN)NC(=O)C2CCCN2)c3ccc(cc3)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -K9W acedrg 243 "dictionary generator" -K9W acedrg_database 11 "data source" -K9W rdkit 2017.03.2 "Chemoinformatics tool" -K9W refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +K9W acedrg 326 "dictionary generator" +K9W acedrg_database 12 "data source" +K9W rdkit 2023.03.3 "Chemoinformatics tool" +K9W servalcat 0.4.120 'optimization tool' diff --git a/k/K9Z.cif b/k/K9Z.cif index 10bc59443..7f23423c2 100644 --- a/k/K9Z.cif +++ b/k/K9Z.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,133 +7,191 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -K9Z K9Z (2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-oxidanyl-pyrrolidine-2-carboxamide NON-POLYMER 51 27 . -# +K9Z K9Z "(2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-oxidanyl-pyrrolidine-2-carboxamide" NON-POLYMER 51 27 . + data_comp_K9Z -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -K9Z C1 C CSP 0 37.003 29.844 22.554 -K9Z C2 C CH2 0 25.552 25.896 20.849 -K9Z C3 C CR16 0 35.215 28.166 22.537 -K9Z C7 C CR16 0 30.870 27.592 23.169 -K9Z C8 C CR16 0 30.634 28.981 21.244 -K9Z C9 C CR16 0 29.526 27.253 23.085 -K9Z C10 C CR16 0 29.291 28.638 21.166 -K9Z C11 C CR6 0 35.606 29.498 22.479 -K9Z C12 C CR6 0 32.890 28.826 22.333 -K9Z C13 C CR6 0 31.451 28.466 22.251 -K9Z C14 C CR6 0 28.711 27.777 22.090 -K9Z C15 C C 0 29.006 25.133 20.095 -K9Z C16 C CH2 0 30.563 24.190 18.301 -K9Z C19 C CH1 0 31.974 24.568 17.867 -K9Z C20 C CH2 0 27.252 27.392 21.989 -K9Z C21 C CH1 0 27.010 26.042 21.284 -K9Z N23 N NT2 0 24.632 25.868 21.988 -K9Z N25 N NH1 0 27.906 25.904 20.120 -K9Z C4 C CR16 0 34.648 30.496 22.347 -K9Z C5 C CR16 0 33.871 27.840 22.463 -K9Z C6 C CR16 0 33.307 30.158 22.275 -K9Z C17 C CH2 0 32.206 25.953 18.443 -K9Z C18 C CH1 0 30.013 25.449 18.989 -K9Z N22 N NSP 0 38.120 30.119 22.590 -K9Z N24 N NT1 0 31.228 26.062 19.526 -K9Z O26 O O 0 29.268 24.295 20.959 -K9Z O27 O OH1 0 32.906 23.646 18.414 -K9Z H1 H H 0 25.450 25.067 20.336 -K9Z H2 H H 0 25.313 26.645 20.265 -K9Z H3 H H 0 35.857 27.484 22.626 -K9Z H4 H H 0 31.398 27.227 23.860 -K9Z H5 H H 0 30.999 29.573 20.608 -K9Z H6 H H 0 29.158 26.661 23.720 -K9Z H7 H H 0 28.760 29.001 20.477 -K9Z H8 H H 0 30.008 23.951 17.515 -K9Z H9 H H 0 30.582 23.420 18.925 -K9Z H10 H H 0 32.049 24.590 16.872 -K9Z H11 H H 0 26.773 28.095 21.499 -K9Z H12 H H 0 26.873 27.349 22.893 -K9Z H13 H H 0 27.208 25.324 21.933 -K9Z H14 H H 0 23.819 25.637 21.716 -K9Z H15 H H 0 24.896 25.256 22.576 -K9Z H17 H H 0 27.686 26.357 19.381 -K9Z H18 H H 0 34.905 31.400 22.308 -K9Z H19 H H 0 33.612 26.928 22.503 -K9Z H20 H H 0 32.659 30.845 22.185 -K9Z H21 H H 0 32.050 26.648 17.768 -K9Z H22 H H 0 33.118 26.045 18.793 -K9Z H23 H H 0 29.612 26.056 18.319 -K9Z H24 H H 0 31.536 25.594 20.215 -K9Z H26 H H 0 32.862 22.925 17.968 +K9Z C1 C1 C CSP 0 9.557 -0.457 -0.678 +K9Z C2 C2 C CH2 0 -1.152 -0.627 1.507 +K9Z C3 C3 C CR16 0 7.644 0.670 0.354 +K9Z C7 C4 C CR16 0 3.280 0.995 0.837 +K9Z C8 C5 C CR16 0 3.026 0.334 -1.433 +K9Z C9 C6 C CR16 0 1.919 1.240 0.914 +K9Z C10 C7 C CR16 0 1.666 0.583 -1.349 +K9Z C11 C8 C CR6 0 8.142 -0.204 -0.596 +K9Z C12 C9 C CR6 0 5.369 0.278 -0.425 +K9Z C13 C10 C CR6 0 3.891 0.563 -0.350 +K9Z C14 C11 C CR6 0 1.081 1.031 -0.172 +K9Z C15 C12 C C 0 -3.680 -0.379 -0.601 +K9Z C16 C13 C CH2 0 -5.794 0.079 0.735 +K9Z C19 C14 C CH1 0 -7.262 -0.089 0.380 +K9Z C20 C15 C CH2 0 -0.420 1.294 -0.080 +K9Z C21 C16 C CH1 0 -1.317 0.058 0.130 +K9Z N23 N1 N N32 0 -0.163 -1.709 1.500 +K9Z N25 N2 N NH1 0 -2.729 0.424 -0.074 +K9Z C4 C17 C CR16 0 7.270 -0.834 -1.468 +K9Z C5 C18 C CR16 0 6.286 0.913 0.425 +K9Z C6 C19 C CR16 0 5.915 -0.580 -1.391 +K9Z C17 C20 C CH2 0 -7.225 -0.934 -0.873 +K9Z C18 C21 C CH1 0 -5.099 0.168 -0.633 +K9Z N22 N3 N NSP 0 10.680 -0.657 -0.743 +K9Z N24 N4 N N31 0 -5.979 -0.562 -1.562 +K9Z O26 O1 O O 0 -3.454 -1.520 -1.017 +K9Z O27 O2 O OH1 0 -7.946 -0.789 1.414 +K9Z H1 H1 H H 0 -2.019 -0.996 1.783 +K9Z H2 H2 H H 0 -0.889 0.044 2.174 +K9Z H3 H3 H H 0 8.229 1.106 0.952 +K9Z H4 H4 H H 0 3.805 1.148 1.604 +K9Z H5 H5 H H 0 3.376 0.041 -2.257 +K9Z H6 H6 H H 0 1.550 1.542 1.728 +K9Z H7 H7 H H 0 1.122 0.435 -2.106 +K9Z H8 H8 H H 0 -5.469 -0.682 1.245 +K9Z H9 H9 H H 0 -5.651 0.889 1.250 +K9Z H10 H10 H H 0 -7.693 0.780 0.207 +K9Z H11 H11 H H 0 -0.586 1.927 0.655 +K9Z H12 H12 H H 0 -0.708 1.743 -0.907 +K9Z H13 H13 H H 0 -1.073 -0.598 -0.558 +K9Z H14 H14 H H 0 -0.175 -2.142 2.268 +K9Z H15 H15 H H 0 0.657 -1.408 1.383 +K9Z H17 H17 H H 0 -2.962 1.251 0.202 +K9Z H18 H18 H H 0 7.598 -1.432 -2.119 +K9Z H19 H19 H H 0 5.974 1.515 1.084 +K9Z H20 H20 H H 0 5.341 -1.035 -1.990 +K9Z H21 H21 H H 0 -8.000 -0.746 -1.447 +K9Z H22 H22 H H 0 -7.219 -1.892 -0.653 +K9Z H23 H23 H H 0 -5.025 1.110 -0.922 +K9Z H24 H24 H H 0 -6.180 -0.080 -2.290 +K9Z H26 H26 H H 0 -8.091 -0.276 2.065 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +K9Z C1 C(C[6a]C[6a]2)(N) +K9Z C2 C(CCHN)(NHH)(H)2 +K9Z C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +K9Z C7 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +K9Z C8 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +K9Z C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +K9Z C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +K9Z C11 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +K9Z C12 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +K9Z C13 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +K9Z C14 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +K9Z C15 C(C[5]C[5]N[5]H)(NCH)(O) +K9Z C16 C[5](C[5]C[5]HO)(C[5]N[5]CH)(H)2{3|H<1>} +K9Z C19 C[5](C[5]C[5]HH)(C[5]N[5]HH)(OH)(H){1|C<3>,2|H<1>} +K9Z C20 C(C[6a]C[6a]2)(CCHN)(H)2 +K9Z C21 C(CC[6a]HH)(CHHN)(NCH)(H) +K9Z N23 N(CCHH)(H)2 +K9Z N25 N(CC[5]O)(CCCH)(H) +K9Z C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +K9Z C5 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +K9Z C6 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +K9Z C17 C[5](C[5]C[5]HO)(N[5]C[5]H)(H)2{1|C<3>,3|H<1>} +K9Z C18 C[5](C[5]C[5]HH)(N[5]C[5]H)(CNO)(H){1|O<2>,3|H<1>} +K9Z N22 N(CC[6a]) +K9Z N24 N[5](C[5]C[5]CH)(C[5]C[5]HH)(H){1|O<2>,3|H<1>} +K9Z O26 O(CC[5]N) +K9Z O27 O(C[5]C[5]2H)(H) +K9Z H1 H(CCHN) +K9Z H2 H(CCHN) +K9Z H3 H(C[6a]C[6a]2) +K9Z H4 H(C[6a]C[6a]2) +K9Z H5 H(C[6a]C[6a]2) +K9Z H6 H(C[6a]C[6a]2) +K9Z H7 H(C[6a]C[6a]2) +K9Z H8 H(C[5]C[5]2H) +K9Z H9 H(C[5]C[5]2H) +K9Z H10 H(C[5]C[5]2O) +K9Z H11 H(CC[6a]CH) +K9Z H12 H(CC[6a]CH) +K9Z H13 H(CCCN) +K9Z H14 H(NCH) +K9Z H15 H(NCH) +K9Z H17 H(NCC) +K9Z H18 H(C[6a]C[6a]2) +K9Z H19 H(C[6a]C[6a]2) +K9Z H20 H(C[6a]C[6a]2) +K9Z H21 H(C[5]C[5]N[5]H) +K9Z H22 H(C[5]C[5]N[5]H) +K9Z H23 H(C[5]C[5]N[5]C) +K9Z H24 H(N[5]C[5]2) +K9Z H26 H(OC[5]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -K9Z C19 O27 SINGLE n 1.420 0.0105 1.420 0.0105 -K9Z C19 C17 SINGLE n 1.512 0.0154 1.512 0.0154 -K9Z C16 C19 SINGLE n 1.520 0.0100 1.520 0.0100 -K9Z C17 N24 SINGLE n 1.468 0.0152 1.468 0.0152 -K9Z C16 C18 SINGLE n 1.534 0.0126 1.534 0.0126 -K9Z C18 N24 SINGLE n 1.468 0.0148 1.468 0.0148 -K9Z C15 C18 SINGLE n 1.523 0.0117 1.523 0.0117 -K9Z C15 N25 SINGLE n 1.337 0.0100 1.337 0.0100 -K9Z C15 O26 DOUBLE n 1.231 0.0100 1.231 0.0100 -K9Z C21 N25 SINGLE n 1.470 0.0100 1.470 0.0100 -K9Z C8 C10 DOUBLE y 1.385 0.0100 1.385 0.0100 -K9Z C10 C14 SINGLE y 1.385 0.0110 1.385 0.0110 -K9Z C8 C13 SINGLE y 1.391 0.0104 1.391 0.0104 -K9Z C2 C21 SINGLE n 1.529 0.0117 1.529 0.0117 -K9Z C2 N23 SINGLE n 1.464 0.0200 1.464 0.0200 -K9Z C20 C21 SINGLE n 1.539 0.0101 1.539 0.0101 -K9Z C4 C6 DOUBLE y 1.381 0.0100 1.381 0.0100 -K9Z C12 C6 SINGLE y 1.393 0.0100 1.393 0.0100 -K9Z C11 C4 SINGLE y 1.386 0.0109 1.386 0.0109 -K9Z C14 C20 SINGLE n 1.512 0.0103 1.512 0.0103 -K9Z C9 C14 DOUBLE y 1.385 0.0110 1.385 0.0110 -K9Z C12 C13 SINGLE n 1.486 0.0100 1.486 0.0100 -K9Z C7 C13 DOUBLE y 1.391 0.0104 1.391 0.0104 -K9Z C12 C5 DOUBLE y 1.393 0.0100 1.393 0.0100 -K9Z C1 C11 SINGLE n 1.441 0.0112 1.441 0.0112 -K9Z C3 C11 DOUBLE y 1.386 0.0109 1.386 0.0109 -K9Z C7 C9 SINGLE y 1.385 0.0100 1.385 0.0100 -K9Z C1 N22 TRIPLE n 1.149 0.0200 1.149 0.0200 -K9Z C3 C5 SINGLE y 1.381 0.0100 1.381 0.0100 -K9Z C2 H1 SINGLE n 1.089 0.0100 0.980 0.0143 -K9Z C2 H2 SINGLE n 1.089 0.0100 0.980 0.0143 -K9Z C3 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -K9Z C7 H4 SINGLE n 1.082 0.0130 0.943 0.0170 -K9Z C8 H5 SINGLE n 1.082 0.0130 0.943 0.0170 -K9Z C9 H6 SINGLE n 1.082 0.0130 0.943 0.0173 -K9Z C10 H7 SINGLE n 1.082 0.0130 0.943 0.0173 -K9Z C16 H8 SINGLE n 1.089 0.0100 0.991 0.0200 -K9Z C16 H9 SINGLE n 1.089 0.0100 0.991 0.0200 -K9Z C19 H10 SINGLE n 1.089 0.0100 0.998 0.0200 -K9Z C20 H11 SINGLE n 1.089 0.0100 0.981 0.0150 -K9Z C20 H12 SINGLE n 1.089 0.0100 0.981 0.0150 -K9Z C21 H13 SINGLE n 1.089 0.0100 0.988 0.0127 -K9Z N23 H14 SINGLE n 1.036 0.0160 0.888 0.0200 -K9Z N23 H15 SINGLE n 1.036 0.0160 0.888 0.0200 -K9Z N25 H17 SINGLE n 1.016 0.0100 0.895 0.0200 -K9Z C4 H18 SINGLE n 1.082 0.0130 0.941 0.0168 -K9Z C5 H19 SINGLE n 1.082 0.0130 0.949 0.0126 -K9Z C6 H20 SINGLE n 1.082 0.0130 0.949 0.0126 -K9Z C17 H21 SINGLE n 1.089 0.0100 0.981 0.0178 -K9Z C17 H22 SINGLE n 1.089 0.0100 0.981 0.0178 -K9Z C18 H23 SINGLE n 1.089 0.0100 0.990 0.0121 -K9Z N24 H24 SINGLE n 1.036 0.0160 0.887 0.0200 -K9Z O27 H26 SINGLE n 0.970 0.0120 0.849 0.0200 +K9Z C19 O27 SINGLE n 1.419 0.0200 1.419 0.0200 +K9Z C19 C17 SINGLE n 1.511 0.0101 1.511 0.0101 +K9Z C16 C19 SINGLE n 1.519 0.0100 1.519 0.0100 +K9Z C17 N24 SINGLE n 1.469 0.0142 1.469 0.0142 +K9Z C16 C18 SINGLE n 1.533 0.0200 1.533 0.0200 +K9Z C18 N24 SINGLE n 1.470 0.0180 1.470 0.0180 +K9Z C15 C18 SINGLE n 1.516 0.0100 1.516 0.0100 +K9Z C15 N25 SINGLE n 1.339 0.0117 1.339 0.0117 +K9Z C15 O26 DOUBLE n 1.233 0.0100 1.233 0.0100 +K9Z C21 N25 SINGLE n 1.462 0.0124 1.462 0.0124 +K9Z C8 C10 DOUBLE y 1.385 0.0100 1.385 0.0100 +K9Z C10 C14 SINGLE y 1.390 0.0116 1.390 0.0116 +K9Z C8 C13 SINGLE y 1.393 0.0121 1.393 0.0121 +K9Z C2 C21 SINGLE n 1.538 0.0113 1.538 0.0113 +K9Z C2 N23 SINGLE n 1.461 0.0200 1.461 0.0200 +K9Z C20 C21 SINGLE n 1.534 0.0108 1.534 0.0108 +K9Z C4 C6 DOUBLE y 1.381 0.0100 1.381 0.0100 +K9Z C12 C6 SINGLE y 1.394 0.0100 1.394 0.0100 +K9Z C11 C4 SINGLE y 1.388 0.0115 1.388 0.0115 +K9Z C14 C20 SINGLE n 1.523 0.0100 1.523 0.0100 +K9Z C9 C14 DOUBLE y 1.390 0.0116 1.390 0.0116 +K9Z C12 C13 SINGLE n 1.486 0.0108 1.486 0.0108 +K9Z C7 C13 DOUBLE y 1.393 0.0121 1.393 0.0121 +K9Z C12 C5 DOUBLE y 1.394 0.0100 1.394 0.0100 +K9Z C1 C11 SINGLE n 1.440 0.0107 1.440 0.0107 +K9Z C3 C11 DOUBLE y 1.388 0.0115 1.388 0.0115 +K9Z C7 C9 SINGLE y 1.385 0.0100 1.385 0.0100 +K9Z C1 N22 TRIPLE n 1.143 0.0104 1.143 0.0104 +K9Z C3 C5 SINGLE y 1.381 0.0100 1.381 0.0100 +K9Z C2 H1 SINGLE n 1.092 0.0100 0.981 0.0171 +K9Z C2 H2 SINGLE n 1.092 0.0100 0.981 0.0171 +K9Z C3 H3 SINGLE n 1.085 0.0150 0.943 0.0163 +K9Z C7 H4 SINGLE n 1.085 0.0150 0.944 0.0150 +K9Z C8 H5 SINGLE n 1.085 0.0150 0.944 0.0150 +K9Z C9 H6 SINGLE n 1.085 0.0150 0.944 0.0143 +K9Z C10 H7 SINGLE n 1.085 0.0150 0.944 0.0143 +K9Z C16 H8 SINGLE n 1.092 0.0100 0.971 0.0105 +K9Z C16 H9 SINGLE n 1.092 0.0100 0.971 0.0105 +K9Z C19 H10 SINGLE n 1.092 0.0100 0.984 0.0200 +K9Z C20 H11 SINGLE n 1.092 0.0100 0.983 0.0163 +K9Z C20 H12 SINGLE n 1.092 0.0100 0.983 0.0163 +K9Z C21 H13 SINGLE n 1.092 0.0100 0.981 0.0200 +K9Z N23 H14 SINGLE n 1.018 0.0520 0.881 0.0200 +K9Z N23 H15 SINGLE n 1.018 0.0520 0.881 0.0200 +K9Z N25 H17 SINGLE n 1.013 0.0120 0.896 0.0200 +K9Z C4 H18 SINGLE n 1.085 0.0150 0.943 0.0163 +K9Z C5 H19 SINGLE n 1.085 0.0150 0.948 0.0146 +K9Z C6 H20 SINGLE n 1.085 0.0150 0.948 0.0146 +K9Z C17 H21 SINGLE n 1.092 0.0100 0.983 0.0138 +K9Z C17 H22 SINGLE n 1.092 0.0100 0.983 0.0138 +K9Z C18 H23 SINGLE n 1.092 0.0100 0.988 0.0130 +K9Z N24 H24 SINGLE n 1.018 0.0520 0.895 0.0200 +K9Z O27 H26 SINGLE n 0.972 0.0180 0.839 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -142,98 +199,99 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -K9Z C11 C1 N22 177.968 1.50 -K9Z C21 C2 N23 111.883 2.59 -K9Z C21 C2 H1 109.041 1.50 -K9Z C21 C2 H2 109.041 1.50 -K9Z N23 C2 H1 108.870 1.50 -K9Z N23 C2 H2 108.870 1.50 -K9Z H1 C2 H2 107.873 1.50 -K9Z C11 C3 C5 119.849 1.50 -K9Z C11 C3 H3 120.380 1.50 -K9Z C5 C3 H3 119.770 1.50 -K9Z C13 C7 C9 121.077 1.50 -K9Z C13 C7 H4 119.469 1.50 -K9Z C9 C7 H4 119.454 1.50 -K9Z C10 C8 C13 121.077 1.50 -K9Z C10 C8 H5 119.454 1.50 -K9Z C13 C8 H5 119.469 1.50 -K9Z C14 C9 C7 121.286 1.50 -K9Z C14 C9 H6 119.324 1.50 -K9Z C7 C9 H6 119.389 1.50 -K9Z C8 C10 C14 121.286 1.50 -K9Z C8 C10 H7 119.389 1.50 -K9Z C14 C10 H7 119.324 1.50 -K9Z C4 C11 C1 119.997 1.50 -K9Z C4 C11 C3 120.007 1.50 -K9Z C1 C11 C3 119.997 1.50 -K9Z C6 C12 C13 121.118 1.50 -K9Z C6 C12 C5 117.764 1.50 -K9Z C13 C12 C5 121.118 1.50 -K9Z C8 C13 C12 121.213 1.50 -K9Z C8 C13 C7 117.575 1.50 -K9Z C12 C13 C7 121.213 1.50 -K9Z C10 C14 C20 121.150 1.50 -K9Z C10 C14 C9 117.699 1.50 -K9Z C20 C14 C9 121.150 1.50 -K9Z C18 C15 N25 115.549 1.64 -K9Z C18 C15 O26 121.201 1.50 -K9Z N25 C15 O26 123.269 1.50 -K9Z C19 C16 C18 103.875 1.51 -K9Z C19 C16 H8 110.841 1.50 -K9Z C19 C16 H9 110.841 1.50 -K9Z C18 C16 H8 110.853 1.50 -K9Z C18 C16 H9 110.853 1.50 -K9Z H8 C16 H9 109.113 1.50 -K9Z O27 C19 C17 110.916 2.22 -K9Z O27 C19 C16 109.789 1.93 -K9Z O27 C19 H10 110.852 1.50 -K9Z C17 C19 C16 103.389 1.50 -K9Z C17 C19 H10 110.749 1.50 -K9Z C16 C19 H10 111.491 1.54 -K9Z C21 C20 C14 113.565 1.50 -K9Z C21 C20 H11 108.928 1.50 -K9Z C21 C20 H12 108.928 1.50 -K9Z C14 C20 H11 108.862 1.50 -K9Z C14 C20 H12 108.862 1.50 -K9Z H11 C20 H12 107.782 1.50 -K9Z N25 C21 C2 110.258 1.50 -K9Z N25 C21 C20 109.721 1.50 -K9Z N25 C21 H13 108.116 1.50 -K9Z C2 C21 C20 111.291 1.60 -K9Z C2 C21 H13 108.031 1.50 -K9Z C20 C21 H13 107.624 1.50 -K9Z C2 N23 H14 109.962 3.00 -K9Z C2 N23 H15 109.962 3.00 -K9Z H14 N23 H15 107.243 3.00 -K9Z C15 N25 C21 123.065 1.50 -K9Z C15 N25 H17 118.377 2.92 -K9Z C21 N25 H17 118.558 1.99 -K9Z C6 C4 C11 119.849 1.50 -K9Z C6 C4 H18 119.770 1.50 -K9Z C11 C4 H18 120.380 1.50 -K9Z C12 C5 C3 121.265 1.50 -K9Z C12 C5 H19 119.375 1.50 -K9Z C3 C5 H19 119.360 1.50 -K9Z C4 C6 C12 121.265 1.50 -K9Z C4 C6 H20 119.360 1.50 -K9Z C12 C6 H20 119.375 1.50 -K9Z C19 C17 N24 103.104 2.01 -K9Z C19 C17 H21 111.050 1.50 -K9Z C19 C17 H22 111.050 1.50 -K9Z N24 C17 H21 110.393 1.50 -K9Z N24 C17 H22 110.393 1.50 -K9Z H21 C17 H22 109.055 1.50 -K9Z C16 C18 N24 103.430 2.23 -K9Z C16 C18 C15 111.469 1.50 -K9Z C16 C18 H23 110.393 1.50 -K9Z N24 C18 C15 111.420 2.45 -K9Z N24 C18 H23 109.296 1.50 -K9Z C15 C18 H23 109.935 1.50 -K9Z C17 N24 C18 109.056 3.00 -K9Z C17 N24 H24 107.738 2.27 -K9Z C18 N24 H24 109.307 3.00 -K9Z C19 O27 H26 108.359 1.75 +K9Z C11 C1 N22 180.000 3.00 +K9Z C21 C2 N23 111.845 3.00 +K9Z C21 C2 H1 108.933 1.50 +K9Z C21 C2 H2 108.933 1.50 +K9Z N23 C2 H1 109.260 1.50 +K9Z N23 C2 H2 109.260 1.50 +K9Z H1 C2 H2 108.003 1.50 +K9Z C11 C3 C5 119.806 1.50 +K9Z C11 C3 H3 120.370 1.50 +K9Z C5 C3 H3 119.824 1.50 +K9Z C13 C7 C9 121.056 1.50 +K9Z C13 C7 H4 119.484 1.50 +K9Z C9 C7 H4 119.461 1.50 +K9Z C10 C8 C13 121.056 1.50 +K9Z C10 C8 H5 119.461 1.50 +K9Z C13 C8 H5 119.484 1.50 +K9Z C14 C9 C7 121.222 1.50 +K9Z C14 C9 H6 119.348 1.50 +K9Z C7 C9 H6 119.430 1.50 +K9Z C8 C10 C14 121.222 1.50 +K9Z C8 C10 H7 119.430 1.50 +K9Z C14 C10 H7 119.348 1.50 +K9Z C4 C11 C1 119.979 1.50 +K9Z C4 C11 C3 120.042 1.50 +K9Z C1 C11 C3 119.979 1.50 +K9Z C6 C12 C13 121.079 1.50 +K9Z C6 C12 C5 117.843 1.50 +K9Z C13 C12 C5 121.079 1.50 +K9Z C8 C13 C12 121.177 1.50 +K9Z C8 C13 C7 117.647 1.50 +K9Z C12 C13 C7 121.177 1.50 +K9Z C10 C14 C20 121.101 1.50 +K9Z C10 C14 C9 117.798 1.50 +K9Z C20 C14 C9 121.101 1.50 +K9Z C18 C15 N25 116.105 3.00 +K9Z C18 C15 O26 120.704 1.50 +K9Z N25 C15 O26 123.191 1.50 +K9Z C19 C16 C18 103.559 1.50 +K9Z C19 C16 H8 110.965 1.50 +K9Z C19 C16 H9 110.965 1.50 +K9Z C18 C16 H8 110.926 1.50 +K9Z C18 C16 H9 110.926 1.50 +K9Z H8 C16 H9 109.056 1.50 +K9Z O27 C19 C17 110.610 3.00 +K9Z O27 C19 C16 109.501 3.00 +K9Z O27 C19 H10 110.811 1.50 +K9Z C17 C19 C16 103.221 1.50 +K9Z C17 C19 H10 111.123 1.68 +K9Z C16 C19 H10 111.526 1.52 +K9Z C21 C20 C14 114.415 2.45 +K9Z C21 C20 H11 108.673 1.50 +K9Z C21 C20 H12 108.673 1.50 +K9Z C14 C20 H11 108.859 1.50 +K9Z C14 C20 H12 108.859 1.50 +K9Z H11 C20 H12 107.843 2.16 +K9Z N25 C21 C2 110.529 1.50 +K9Z N25 C21 C20 109.973 1.50 +K9Z N25 C21 H13 108.192 1.50 +K9Z C2 C21 C20 110.668 3.00 +K9Z C2 C21 H13 108.190 1.50 +K9Z C20 C21 H13 108.253 1.50 +K9Z C2 N23 H14 110.896 3.00 +K9Z C2 N23 H15 110.896 3.00 +K9Z H14 N23 H15 108.079 3.00 +K9Z C15 N25 C21 123.692 1.73 +K9Z C15 N25 H17 118.951 3.00 +K9Z C21 N25 H17 117.357 3.00 +K9Z C6 C4 C11 119.806 1.50 +K9Z C6 C4 H18 119.824 1.50 +K9Z C11 C4 H18 120.370 1.50 +K9Z C12 C5 C3 121.252 1.50 +K9Z C12 C5 H19 119.386 1.50 +K9Z C3 C5 H19 119.363 1.50 +K9Z C4 C6 C12 121.252 1.50 +K9Z C4 C6 H20 119.363 1.50 +K9Z C12 C6 H20 119.386 1.50 +K9Z C19 C17 N24 103.539 3.00 +K9Z C19 C17 H21 111.119 1.50 +K9Z C19 C17 H22 111.119 1.50 +K9Z N24 C17 H21 110.448 1.50 +K9Z N24 C17 H22 110.448 1.50 +K9Z H21 C17 H22 109.026 1.64 +K9Z C16 C18 N24 105.617 2.85 +K9Z C16 C18 C15 111.432 2.43 +K9Z C16 C18 H23 110.096 2.79 +K9Z N24 C18 C15 112.226 1.50 +K9Z N24 C18 H23 109.422 1.50 +K9Z C15 C18 H23 106.059 1.50 +K9Z C17 N24 C18 108.354 3.00 +K9Z C17 N24 H24 109.264 3.00 +K9Z C18 N24 H24 112.478 3.00 +K9Z C19 O27 H26 108.853 2.92 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -244,33 +302,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -K9Z other_tor_1 N22 C1 C11 C4 90.000 10.0 1 -K9Z sp2_sp3_14 C10 C14 C20 C21 -90.000 10.0 6 -K9Z sp2_sp2_3 O26 C15 N25 C21 0.000 5.0 2 -K9Z sp2_sp3_1 N25 C15 C18 C16 0.000 10.0 6 -K9Z sp3_sp3_2 C18 C16 C19 O27 180.000 10.0 3 -K9Z sp3_sp3_35 C19 C16 C18 C15 -60.000 10.0 3 -K9Z sp3_sp3_11 N24 C17 C19 O27 60.000 10.0 3 -K9Z sp3_sp3_31 C17 C19 O27 H26 180.000 10.0 3 -K9Z sp3_sp3_58 C14 C20 C21 N25 180.000 10.0 3 -K9Z sp2_sp3_7 C15 N25 C21 C2 0.000 10.0 6 -K9Z const_29 C11 C4 C6 C12 0.000 10.0 2 -K9Z sp3_sp3_43 N23 C2 C21 N25 180.000 10.0 3 -K9Z sp3_sp3_52 C21 C2 N23 H14 180.000 10.0 3 -K9Z sp3_sp3_19 C19 C17 N24 C18 60.000 10.0 3 -K9Z sp3_sp3_27 C15 C18 N24 C17 180.000 10.0 3 -K9Z const_45 C11 C3 C5 C12 0.000 10.0 2 -K9Z const_23 C1 C11 C3 C5 180.000 10.0 2 -K9Z const_41 C13 C7 C9 C14 0.000 10.0 2 -K9Z const_sp2_sp2_1 C8 C13 C7 C9 0.000 5.0 2 -K9Z const_sp2_sp2_9 C14 C10 C8 C13 0.000 5.0 2 -K9Z const_sp2_sp2_7 C12 C13 C8 C10 180.000 5.0 2 -K9Z const_19 C20 C14 C9 C7 180.000 10.0 2 -K9Z const_14 C8 C10 C14 C20 180.000 10.0 2 -K9Z const_27 C1 C11 C4 C6 180.000 10.0 2 -K9Z const_37 C6 C12 C5 C3 0.000 10.0 2 -K9Z const_35 C13 C12 C6 C4 180.000 10.0 2 -K9Z sp2_sp2_5 C6 C12 C13 C8 180.000 5.0 2 +K9Z sp2_sp3_1 C10 C14 C20 C21 -90.000 20.0 6 +K9Z sp2_sp2_1 O26 C15 N25 C21 0.000 5.0 2 +K9Z sp2_sp3_2 N25 C15 C18 C16 0.000 20.0 6 +K9Z sp3_sp3_1 C18 C16 C19 O27 180.000 10.0 3 +K9Z sp3_sp3_2 C19 C16 C18 C15 -60.000 10.0 3 +K9Z sp3_sp3_3 N24 C17 C19 O27 60.000 10.0 3 +K9Z sp3_sp3_4 C17 C19 O27 H26 180.000 10.0 3 +K9Z sp3_sp3_5 C14 C20 C21 N25 180.000 10.0 3 +K9Z sp2_sp3_3 C15 N25 C21 C2 0.000 20.0 6 +K9Z const_0 C11 C4 C6 C12 0.000 0.0 1 +K9Z sp3_sp3_6 N23 C2 C21 N25 180.000 10.0 3 +K9Z sp3_sp3_7 C21 C2 N23 H14 180.000 10.0 3 +K9Z sp3_sp3_8 C19 C17 N24 C18 60.000 10.0 3 +K9Z sp3_sp3_9 C15 C18 N24 C17 180.000 10.0 3 +K9Z const_1 C11 C3 C5 C12 0.000 0.0 1 +K9Z const_2 C1 C11 C3 C5 180.000 0.0 1 +K9Z const_3 C13 C7 C9 C14 0.000 0.0 1 +K9Z const_4 C8 C13 C7 C9 0.000 0.0 1 +K9Z const_5 C14 C10 C8 C13 0.000 0.0 1 +K9Z const_6 C12 C13 C8 C10 180.000 0.0 1 +K9Z const_7 C20 C14 C9 C7 180.000 0.0 1 +K9Z const_8 C8 C10 C14 C20 180.000 0.0 1 +K9Z const_9 C1 C11 C4 C6 180.000 0.0 1 +K9Z const_10 C6 C12 C5 C3 0.000 0.0 1 +K9Z const_11 C13 C12 C6 C4 180.000 0.0 1 +K9Z sp2_sp2_2 C6 C12 C13 C8 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -279,65 +337,91 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -K9Z chir_1 C19 O27 C17 C16 positive -K9Z chir_2 C21 N25 C2 C20 positive -K9Z chir_3 C18 N24 C15 C16 positive -K9Z chir_4 N24 C18 C17 H24 both +K9Z chir_1 C19 O27 C17 C16 positive +K9Z chir_2 C21 N25 C2 C20 positive +K9Z chir_3 C18 N24 C15 C16 positive +K9Z chir_4 N24 C18 C17 H24 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -K9Z plan-1 C10 0.020 -K9Z plan-1 C12 0.020 -K9Z plan-1 C13 0.020 -K9Z plan-1 C14 0.020 -K9Z plan-1 C20 0.020 -K9Z plan-1 C7 0.020 -K9Z plan-1 C8 0.020 -K9Z plan-1 C9 0.020 -K9Z plan-1 H4 0.020 -K9Z plan-1 H5 0.020 -K9Z plan-1 H6 0.020 -K9Z plan-1 H7 0.020 -K9Z plan-2 C1 0.020 -K9Z plan-2 C11 0.020 -K9Z plan-2 C12 0.020 -K9Z plan-2 C13 0.020 -K9Z plan-2 C3 0.020 -K9Z plan-2 C4 0.020 -K9Z plan-2 C5 0.020 -K9Z plan-2 C6 0.020 -K9Z plan-2 H18 0.020 -K9Z plan-2 H19 0.020 -K9Z plan-2 H20 0.020 -K9Z plan-2 H3 0.020 -K9Z plan-3 C15 0.020 -K9Z plan-3 C18 0.020 -K9Z plan-3 N25 0.020 -K9Z plan-3 O26 0.020 -K9Z plan-4 C15 0.020 -K9Z plan-4 C21 0.020 -K9Z plan-4 H17 0.020 -K9Z plan-4 N25 0.020 +K9Z plan-1 C10 0.020 +K9Z plan-1 C12 0.020 +K9Z plan-1 C13 0.020 +K9Z plan-1 C14 0.020 +K9Z plan-1 C20 0.020 +K9Z plan-1 C7 0.020 +K9Z plan-1 C8 0.020 +K9Z plan-1 C9 0.020 +K9Z plan-1 H4 0.020 +K9Z plan-1 H5 0.020 +K9Z plan-1 H6 0.020 +K9Z plan-1 H7 0.020 +K9Z plan-2 C1 0.020 +K9Z plan-2 C11 0.020 +K9Z plan-2 C12 0.020 +K9Z plan-2 C13 0.020 +K9Z plan-2 C3 0.020 +K9Z plan-2 C4 0.020 +K9Z plan-2 C5 0.020 +K9Z plan-2 C6 0.020 +K9Z plan-2 H18 0.020 +K9Z plan-2 H19 0.020 +K9Z plan-2 H20 0.020 +K9Z plan-2 H3 0.020 +K9Z plan-3 C15 0.020 +K9Z plan-3 C18 0.020 +K9Z plan-3 N25 0.020 +K9Z plan-3 O26 0.020 +K9Z plan-4 C15 0.020 +K9Z plan-4 C21 0.020 +K9Z plan-4 H17 0.020 +K9Z plan-4 N25 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +K9Z ring-1 C7 YES +K9Z ring-1 C8 YES +K9Z ring-1 C9 YES +K9Z ring-1 C10 YES +K9Z ring-1 C13 YES +K9Z ring-1 C14 YES +K9Z ring-2 C16 NO +K9Z ring-2 C19 NO +K9Z ring-2 C17 NO +K9Z ring-2 C18 NO +K9Z ring-2 N24 NO +K9Z ring-3 C3 YES +K9Z ring-3 C11 YES +K9Z ring-3 C12 YES +K9Z ring-3 C4 YES +K9Z ring-3 C5 YES +K9Z ring-3 C6 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -K9Z InChI InChI 1.03 InChI=1S/C21H24N4O2/c22-11-15-3-7-17(8-4-15)16-5-1-14(2-6-16)9-18(12-23)25-21(27)20-10-19(26)13-24-20/h1-8,18-20,24,26H,9-10,12-13,23H2,(H,25,27)/t18-,19-,20-/m0/s1 -K9Z InChIKey InChI 1.03 SNHLARAYZCCABX-UFYCRDLUSA-N -K9Z SMILES_CANONICAL CACTVS 3.385 NC[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C@@H]3C[C@H](O)CN3 -K9Z SMILES CACTVS 3.385 NC[CH](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[CH]3C[CH](O)CN3 -K9Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(ccc1C[C@@H](CN)NC(=O)[C@@H]2C[C@@H](CN2)O)c3ccc(cc3)C#N -K9Z SMILES "OpenEye OEToolkits" 2.0.7 c1cc(ccc1CC(CN)NC(=O)C2CC(CN2)O)c3ccc(cc3)C#N +K9Z InChI InChI 1.03 "InChI=1S/C21H24N4O2/c22-11-15-3-7-17(8-4-15)16-5-1-14(2-6-16)9-18(12-23)25-21(27)20-10-19(26)13-24-20/h1-8,18-20,24,26H,9-10,12-13,23H2,(H,25,27)/t18-,19-,20-/m0/s1" +K9Z InChIKey InChI 1.03 SNHLARAYZCCABX-UFYCRDLUSA-N +K9Z SMILES_CANONICAL CACTVS 3.385 "NC[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C@@H]3C[C@H](O)CN3" +K9Z SMILES CACTVS 3.385 "NC[CH](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[CH]3C[CH](O)CN3" +K9Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C[C@@H](CN)NC(=O)[C@@H]2C[C@@H](CN2)O)c3ccc(cc3)C#N" +K9Z SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CC(CN)NC(=O)C2CC(CN2)O)c3ccc(cc3)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -K9Z acedrg 243 "dictionary generator" -K9Z acedrg_database 11 "data source" -K9Z rdkit 2017.03.2 "Chemoinformatics tool" -K9Z refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +K9Z acedrg 326 "dictionary generator" +K9Z acedrg_database 12 "data source" +K9Z rdkit 2023.03.3 "Chemoinformatics tool" +K9Z servalcat 0.4.120 'optimization tool' diff --git a/k/KA4.cif b/k/KA4.cif index 4a226aa36..c3a3022d9 100644 --- a/k/KA4.cif +++ b/k/KA4.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,117 +7,167 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -KA4 KA4 N-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-2,5-dichloro-3-(hydroxymethyl)benzene-1-sulfonamide NON-POLYMER 43 31 . -# +KA4 KA4 "N-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-2,5-dichloro-3-(hydroxymethyl)benzene-1-sulfonamide" NON-POLYMER 43 31 . + data_comp_KA4 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KA4 N1 N NH2 0 -4.653 -18.562 22.691 -KA4 N3 N NRD6 0 -4.399 -18.836 20.416 -KA4 C4 C CR16 0 -4.114 -18.281 19.233 -KA4 C5 C CR6 0 -3.802 -16.929 19.115 -KA4 C6 C CR16 0 -3.794 -16.164 20.279 -KA4 C8 C CSP 0 -3.495 -16.338 17.841 -KA4 C10 C CR6 0 -2.662 -15.308 15.574 -KA4 C13 C CR16 0 -1.662 -13.429 14.397 -KA4 C15 C CR6 0 -2.144 -15.479 13.190 -KA4 C20 C CR6 0 -3.743 -14.556 10.559 -KA4 C21 C CR16 0 -3.564 -13.307 9.976 -KA4 C22 C CR6 0 -4.584 -12.376 10.022 -KA4 C24 C CR16 0 -5.789 -12.661 10.635 -KA4 C26 C CH2 0 -7.321 -14.232 11.904 -KA4 C28 C CR6 0 -4.967 -14.845 11.179 -KA4 C2 C CR6 0 -4.370 -18.020 21.503 -KA4 N7 N NRD6 0 -4.075 -16.694 21.473 -KA4 C9 C CSP 0 -3.171 -15.878 16.779 -KA4 C11 C CR6 0 -2.161 -14.003 15.542 -KA4 F12 F F 0 -2.164 -13.267 16.682 -KA4 C14 C CR16 0 -1.648 -14.163 13.219 -KA4 N16 N NH1 0 -2.137 -16.260 11.998 -KA4 S17 S S3 0 -2.412 -15.734 10.481 -KA4 O18 O O 0 -1.220 -15.062 10.067 -KA4 O19 O O 0 -2.877 -16.860 9.732 -KA4 CL1 CL CL 0 -4.338 -10.816 9.288 -KA4 C25 C CR6 0 -6.009 -13.906 11.229 -KA4 O27 O OH1 0 -8.266 -13.169 11.865 -KA4 CL2 CL CL 0 -5.221 -16.401 11.913 -KA4 C30 C CR6 0 -2.645 -16.041 14.384 -KA4 F31 F F 0 -3.119 -17.302 14.377 -KA4 H1 H H 0 -4.149 -18.380 23.385 -KA4 H2 H H 0 -5.343 -19.098 22.773 -KA4 H3 H H 0 -4.125 -18.819 18.458 -KA4 H4 H H 0 -3.585 -15.246 20.221 -KA4 H5 H H 0 -1.333 -12.548 14.411 -KA4 H6 H H 0 -2.755 -13.093 9.555 -KA4 H7 H H 0 -6.463 -12.012 10.651 -KA4 H8 H H 0 -7.155 -14.463 12.840 -KA4 H9 H H 0 -7.720 -15.015 11.473 -KA4 H10 H H 0 -1.303 -13.766 12.425 -KA4 H11 H H 0 -1.970 -17.102 12.083 -KA4 H12 H H 0 -9.034 -13.481 12.047 +KA4 N1 N1 N NH2 0 8.501 -3.973 -0.621 +KA4 N3 N2 N N20 0 6.770 -3.665 -2.108 +KA4 C4 C1 C CR16 0 5.587 -3.124 -2.351 +KA4 C5 C2 C CR6 0 4.895 -2.349 -1.419 +KA4 C6 C3 C CR16 0 5.538 -2.172 -0.193 +KA4 C8 C4 C CSP 0 3.614 -1.768 -1.704 +KA4 C10 C5 C CR6 0 1.324 -0.647 -2.315 +KA4 C13 C6 C CR16 0 -0.342 -0.090 -3.986 +KA4 C15 C7 C CR6 0 -0.664 0.635 -1.700 +KA4 C20 C8 C CR6 0 -3.200 1.561 1.426 +KA4 C21 C9 C CR16 0 -4.231 1.621 0.496 +KA4 C22 C10 C CR6 0 -5.530 1.814 0.924 +KA4 C24 C11 C CR16 0 -5.832 1.940 2.263 +KA4 C26 C12 C CH2 0 -5.185 2.015 4.686 +KA4 C28 C13 C CR6 0 -3.518 1.683 2.790 +KA4 C2 C14 C CR6 0 7.305 -3.433 -0.886 +KA4 N7 N3 N N20 0 6.720 -2.697 0.087 +KA4 C9 C15 C CSP 0 2.558 -1.267 -1.963 +KA4 C11 C16 C CR6 0 0.846 -0.687 -3.618 +KA4 F12 F1 F F 0 1.564 -1.336 -4.562 +KA4 C14 C17 C CR16 0 -1.081 0.589 -3.032 +KA4 N16 N4 N NH1 0 -1.474 1.368 -0.776 +KA4 S17 S1 S S3 0 -1.530 1.307 0.855 +KA4 O18 O1 O O 0 -0.730 2.405 1.304 +KA4 O19 O2 O O 0 -1.197 -0.020 1.269 +KA4 CL1 CL1 CL CL 0 -6.806 1.897 -0.258 +KA4 C25 C18 C CR6 0 -4.831 1.873 3.225 +KA4 O27 O3 O OH1 0 -4.921 3.315 5.194 +KA4 CL2 CL2 CL CL 0 -2.240 1.602 3.988 +KA4 C30 C19 C CR6 0 0.557 0.033 -1.382 +KA4 F31 F2 F F 0 1.007 0.087 -0.111 +KA4 H1 H1 H H 0 8.881 -3.845 0.160 +KA4 H2 H2 H H 0 8.913 -4.457 -1.227 +KA4 H3 H3 H H 0 5.197 -3.274 -3.199 +KA4 H4 H4 H H 0 5.114 -1.654 0.473 +KA4 H5 H5 H H 0 -0.641 -0.136 -4.878 +KA4 H6 H6 H H 0 -4.052 1.539 -0.424 +KA4 H7 H7 H H 0 -6.716 2.067 2.530 +KA4 H8 H8 H H 0 -6.139 1.814 4.808 +KA4 H9 H9 H H 0 -4.678 1.358 5.207 +KA4 H10 H10 H H 0 -1.903 0.990 -3.280 +KA4 H11 H11 H H 0 -1.959 1.984 -1.117 +KA4 H12 H12 H H 0 -5.149 3.344 6.012 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KA4 N1 N(C[6a]N[6a]2)(H)2 +KA4 N3 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){1|C<2>,1|C<3>} +KA4 C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,1|N<2>,1|N<3>} +KA4 C5 C[6a](C[6a]N[6a]H)2(CC){1|C<3>} +KA4 C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,1|N<2>,1|N<3>} +KA4 C8 C(C[6a]C[6a]2)(CC[6a]) +KA4 C10 C[6a](C[6a]C[6a]F)2(CC){1|C<3>,1|H<1>,1|N<3>} +KA4 C13 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|N<3>} +KA4 C15 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(NHS){1|C<2>,1|C<3>,1|H<1>} +KA4 C20 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SNOO){1|Cl<1>,1|C<3>,1|C<4>} +KA4 C21 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>} +KA4 C22 C[6a](C[6a]C[6a]H)2(Cl){1|C<3>,1|C<4>,1|S<4>} +KA4 C24 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|Cl<1>,1|C<3>,1|H<1>} +KA4 C26 C(C[6a]C[6a]2)(OH)(H)2 +KA4 C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(Cl){1|C<3>,2|H<1>} +KA4 C2 C[6a](N[6a]C[6a])2(NHH){1|C<3>,2|H<1>} +KA4 N7 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){1|C<2>,1|C<3>} +KA4 C9 C(C[6a]C[6a]2)(CC[6a]) +KA4 C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|C<3>,1|F<1>,1|H<1>} +KA4 F12 F(C[6a]C[6a]2) +KA4 C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|F<1>} +KA4 N16 N(C[6a]C[6a]2)(SC[6a]OO)(H) +KA4 S17 S(C[6a]C[6a]2)(NC[6a]H)(O)2 +KA4 O18 O(SC[6a]NO) +KA4 O19 O(SC[6a]NO) +KA4 CL1 Cl(C[6a]C[6a]2) +KA4 C25 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CHHO){1|Cl<1>,1|C<3>,1|S<4>} +KA4 O27 O(CC[6a]HH)(H) +KA4 CL2 Cl(C[6a]C[6a]2) +KA4 C30 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(F){1|C<3>,1|F<1>,1|H<1>} +KA4 F31 F(C[6a]C[6a]2) +KA4 H1 H(NC[6a]H) +KA4 H2 H(NC[6a]H) +KA4 H3 H(C[6a]C[6a]N[6a]) +KA4 H4 H(C[6a]C[6a]N[6a]) +KA4 H5 H(C[6a]C[6a]2) +KA4 H6 H(C[6a]C[6a]2) +KA4 H7 H(C[6a]C[6a]2) +KA4 H8 H(CC[6a]HO) +KA4 H9 H(CC[6a]HO) +KA4 H10 H(C[6a]C[6a]2) +KA4 H11 H(NC[6a]S) +KA4 H12 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KA4 C22 CL1 SINGLE n 1.741 0.0100 1.741 0.0100 -KA4 C21 C22 DOUBLE y 1.381 0.0100 1.381 0.0100 -KA4 C22 C24 SINGLE y 1.379 0.0100 1.379 0.0100 -KA4 C20 C21 SINGLE y 1.385 0.0100 1.385 0.0100 -KA4 C24 C25 DOUBLE y 1.389 0.0100 1.389 0.0100 -KA4 S17 O19 DOUBLE n 1.430 0.0100 1.430 0.0100 -KA4 C26 O27 SINGLE n 1.420 0.0138 1.420 0.0138 -KA4 S17 O18 DOUBLE n 1.430 0.0100 1.430 0.0100 -KA4 C26 C25 SINGLE n 1.506 0.0100 1.506 0.0100 -KA4 C28 C25 SINGLE y 1.392 0.0123 1.392 0.0123 -KA4 C20 C28 DOUBLE y 1.396 0.0100 1.396 0.0100 -KA4 C20 S17 SINGLE n 1.776 0.0100 1.776 0.0100 -KA4 C28 CL2 SINGLE n 1.737 0.0106 1.737 0.0106 -KA4 N16 S17 SINGLE n 1.627 0.0106 1.627 0.0106 -KA4 C15 N16 SINGLE n 1.422 0.0124 1.422 0.0124 -KA4 C15 C14 SINGLE y 1.396 0.0146 1.396 0.0146 -KA4 C13 C14 DOUBLE y 1.384 0.0100 1.384 0.0100 -KA4 C15 C30 DOUBLE y 1.402 0.0163 1.402 0.0163 -KA4 C13 C11 SINGLE y 1.371 0.0100 1.371 0.0100 -KA4 C30 F31 SINGLE n 1.346 0.0104 1.346 0.0104 -KA4 C10 C30 SINGLE y 1.393 0.0100 1.393 0.0100 -KA4 C10 C11 DOUBLE y 1.393 0.0100 1.393 0.0100 -KA4 C11 F12 SINGLE n 1.357 0.0120 1.357 0.0120 -KA4 C10 C9 SINGLE n 1.426 0.0100 1.426 0.0100 -KA4 C8 C9 TRIPLE n 1.196 0.0181 1.196 0.0181 -KA4 C5 C8 SINGLE n 1.437 0.0100 1.437 0.0100 -KA4 C4 C5 SINGLE y 1.392 0.0100 1.392 0.0100 -KA4 C5 C6 DOUBLE y 1.392 0.0100 1.392 0.0100 -KA4 N3 C4 DOUBLE y 1.333 0.0100 1.333 0.0100 -KA4 C6 N7 SINGLE y 1.333 0.0100 1.333 0.0100 -KA4 N3 C2 SINGLE y 1.352 0.0100 1.352 0.0100 -KA4 C2 N7 DOUBLE y 1.352 0.0100 1.352 0.0100 -KA4 N1 C2 SINGLE n 1.336 0.0100 1.336 0.0100 -KA4 N1 H1 SINGLE n 1.016 0.0100 0.877 0.0200 -KA4 N1 H2 SINGLE n 1.016 0.0100 0.877 0.0200 -KA4 C4 H3 SINGLE n 1.082 0.0130 0.943 0.0188 -KA4 C6 H4 SINGLE n 1.082 0.0130 0.943 0.0188 -KA4 C13 H5 SINGLE n 1.082 0.0130 0.941 0.0159 -KA4 C21 H6 SINGLE n 1.082 0.0130 0.939 0.0200 -KA4 C24 H7 SINGLE n 1.082 0.0130 0.937 0.0118 -KA4 C26 H8 SINGLE n 1.089 0.0100 0.979 0.0179 -KA4 C26 H9 SINGLE n 1.089 0.0100 0.979 0.0179 -KA4 C14 H10 SINGLE n 1.082 0.0130 0.954 0.0200 -KA4 N16 H11 SINGLE n 1.016 0.0100 0.863 0.0160 -KA4 O27 H12 SINGLE n 0.970 0.0120 0.849 0.0200 +KA4 C22 CL1 SINGLE n 1.741 0.0122 1.741 0.0122 +KA4 C21 C22 DOUBLE y 1.383 0.0100 1.383 0.0100 +KA4 C22 C24 SINGLE y 1.380 0.0100 1.380 0.0100 +KA4 C20 C21 SINGLE y 1.387 0.0100 1.387 0.0100 +KA4 C24 C25 DOUBLE y 1.389 0.0100 1.389 0.0100 +KA4 S17 O19 DOUBLE n 1.430 0.0100 1.430 0.0100 +KA4 C26 O27 SINGLE n 1.421 0.0182 1.421 0.0182 +KA4 S17 O18 DOUBLE n 1.430 0.0100 1.430 0.0100 +KA4 C26 C25 SINGLE n 1.507 0.0100 1.507 0.0100 +KA4 C28 C25 SINGLE y 1.392 0.0110 1.392 0.0110 +KA4 C20 C28 DOUBLE y 1.399 0.0168 1.399 0.0168 +KA4 C20 S17 SINGLE n 1.776 0.0100 1.776 0.0100 +KA4 C28 CL2 SINGLE n 1.752 0.0100 1.752 0.0100 +KA4 N16 S17 SINGLE n 1.628 0.0112 1.628 0.0112 +KA4 C15 N16 SINGLE n 1.424 0.0131 1.424 0.0131 +KA4 C15 C14 SINGLE y 1.394 0.0100 1.394 0.0100 +KA4 C13 C14 DOUBLE y 1.384 0.0100 1.384 0.0100 +KA4 C15 C30 DOUBLE y 1.395 0.0116 1.395 0.0116 +KA4 C13 C11 SINGLE y 1.382 0.0181 1.382 0.0181 +KA4 C30 F31 SINGLE n 1.350 0.0100 1.350 0.0100 +KA4 C10 C30 SINGLE y 1.388 0.0200 1.388 0.0200 +KA4 C10 C11 DOUBLE y 1.390 0.0100 1.390 0.0100 +KA4 C11 F12 SINGLE n 1.352 0.0113 1.352 0.0113 +KA4 C10 C9 SINGLE n 1.425 0.0100 1.425 0.0100 +KA4 C8 C9 TRIPLE n 1.196 0.0158 1.196 0.0158 +KA4 C5 C8 SINGLE n 1.435 0.0100 1.435 0.0100 +KA4 C4 C5 SINGLE y 1.397 0.0100 1.397 0.0100 +KA4 C5 C6 DOUBLE y 1.397 0.0100 1.397 0.0100 +KA4 N3 C4 DOUBLE y 1.323 0.0100 1.323 0.0100 +KA4 C6 N7 SINGLE y 1.323 0.0100 1.323 0.0100 +KA4 N3 C2 SINGLE y 1.352 0.0100 1.352 0.0100 +KA4 C2 N7 DOUBLE y 1.352 0.0100 1.352 0.0100 +KA4 N1 C2 SINGLE n 1.337 0.0100 1.337 0.0100 +KA4 N1 H1 SINGLE n 1.013 0.0120 0.877 0.0200 +KA4 N1 H2 SINGLE n 1.013 0.0120 0.877 0.0200 +KA4 C4 H3 SINGLE n 1.085 0.0150 0.945 0.0100 +KA4 C6 H4 SINGLE n 1.085 0.0150 0.945 0.0100 +KA4 C13 H5 SINGLE n 1.085 0.0150 0.942 0.0164 +KA4 C21 H6 SINGLE n 1.085 0.0150 0.946 0.0200 +KA4 C24 H7 SINGLE n 1.085 0.0150 0.932 0.0100 +KA4 C26 H8 SINGLE n 1.092 0.0100 0.981 0.0179 +KA4 C26 H9 SINGLE n 1.092 0.0100 0.981 0.0179 +KA4 C14 H10 SINGLE n 1.085 0.0150 0.947 0.0200 +KA4 N16 H11 SINGLE n 1.013 0.0120 0.856 0.0200 +KA4 O27 H12 SINGLE n 0.972 0.0180 0.850 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -126,77 +175,78 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KA4 C2 N1 H1 119.826 1.50 -KA4 C2 N1 H2 119.826 1.50 -KA4 H1 N1 H2 120.348 1.96 -KA4 C4 N3 C2 115.982 1.50 -KA4 C5 C4 N3 122.371 1.50 -KA4 C5 C4 H3 118.749 1.50 -KA4 N3 C4 H3 118.880 1.50 -KA4 C8 C5 C4 120.390 1.50 -KA4 C8 C5 C6 120.390 1.50 -KA4 C4 C5 C6 119.220 1.50 -KA4 C5 C6 N7 122.371 1.50 -KA4 C5 C6 H4 118.749 1.50 -KA4 N7 C6 H4 118.880 1.50 -KA4 C9 C8 C5 180.000 3.00 -KA4 C30 C10 C11 117.660 1.50 -KA4 C30 C10 C9 121.170 1.50 -KA4 C11 C10 C9 121.170 1.50 -KA4 C14 C13 C11 119.296 1.50 -KA4 C14 C13 H5 120.352 1.50 -KA4 C11 C13 H5 120.352 1.50 -KA4 N16 C15 C14 120.207 2.41 -KA4 N16 C15 C30 120.735 2.08 -KA4 C14 C15 C30 119.058 1.59 -KA4 C21 C20 C28 119.087 1.50 -KA4 C21 C20 S17 118.585 1.50 -KA4 C28 C20 S17 122.328 1.50 -KA4 C22 C21 C20 119.798 1.50 -KA4 C22 C21 H6 120.154 1.50 -KA4 C20 C21 H6 120.048 1.50 -KA4 CL1 C22 C21 118.990 1.50 -KA4 CL1 C22 C24 119.687 1.50 -KA4 C21 C22 C24 121.323 1.50 -KA4 C22 C24 C25 120.451 1.50 -KA4 C22 C24 H7 120.087 1.50 -KA4 C25 C24 H7 119.462 1.50 -KA4 O27 C26 C25 111.937 1.71 -KA4 O27 C26 H8 109.107 1.50 -KA4 O27 C26 H9 109.107 1.50 -KA4 C25 C26 H8 109.800 1.50 -KA4 C25 C26 H9 109.800 1.50 -KA4 H8 C26 H9 107.986 1.50 -KA4 C25 C28 C20 121.485 1.50 -KA4 C25 C28 CL2 118.274 1.50 -KA4 C20 C28 CL2 120.241 1.50 -KA4 N3 C2 N7 124.075 1.50 -KA4 N3 C2 N1 117.962 1.50 -KA4 N7 C2 N1 117.962 1.50 -KA4 C6 N7 C2 115.982 1.50 -KA4 C10 C9 C8 178.703 1.50 -KA4 C13 C11 C10 122.751 1.50 -KA4 C13 C11 F12 118.407 1.50 -KA4 C10 C11 F12 118.843 1.50 -KA4 C15 C14 C13 120.583 1.50 -KA4 C15 C14 H10 119.807 1.50 -KA4 C13 C14 H10 119.610 1.50 -KA4 S17 N16 C15 124.759 3.00 -KA4 S17 N16 H11 117.445 1.95 -KA4 C15 N16 H11 117.795 1.56 -KA4 O19 S17 O18 119.445 1.50 -KA4 O19 S17 C20 107.503 1.80 -KA4 O19 S17 N16 106.760 2.22 -KA4 O18 S17 C20 107.503 1.80 -KA4 O18 S17 N16 106.760 2.22 -KA4 C20 S17 N16 106.766 1.50 -KA4 C24 C25 C26 120.620 1.50 -KA4 C24 C25 C28 117.856 1.50 -KA4 C26 C25 C28 121.524 1.50 -KA4 C26 O27 H12 108.716 3.00 -KA4 C15 C30 F31 119.888 1.50 -KA4 C15 C30 C10 120.653 1.50 -KA4 F31 C30 C10 119.459 1.50 +KA4 C2 N1 H1 119.879 3.00 +KA4 C2 N1 H2 119.879 3.00 +KA4 H1 N1 H2 120.242 3.00 +KA4 C4 N3 C2 116.293 1.64 +KA4 C5 C4 N3 123.420 1.50 +KA4 C5 C4 H3 118.709 1.50 +KA4 N3 C4 H3 117.871 1.50 +KA4 C8 C5 C4 122.099 1.50 +KA4 C8 C5 C6 122.099 1.50 +KA4 C4 C5 C6 115.803 1.50 +KA4 C5 C6 N7 123.420 1.50 +KA4 C5 C6 H4 118.709 1.50 +KA4 N7 C6 H4 117.871 1.50 +KA4 C9 C8 C5 180.000 3.00 +KA4 C30 C10 C11 117.362 1.50 +KA4 C30 C10 C9 121.319 1.50 +KA4 C11 C10 C9 121.319 1.50 +KA4 C14 C13 C11 118.741 1.50 +KA4 C14 C13 H5 120.652 1.50 +KA4 C11 C13 H5 120.607 1.50 +KA4 N16 C15 C14 120.528 3.00 +KA4 N16 C15 C30 121.125 3.00 +KA4 C14 C15 C30 118.346 2.52 +KA4 C21 C20 C28 119.397 1.50 +KA4 C21 C20 S17 117.304 1.50 +KA4 C28 C20 S17 123.299 1.50 +KA4 C22 C21 C20 119.702 1.50 +KA4 C22 C21 H6 120.202 1.50 +KA4 C20 C21 H6 120.096 1.50 +KA4 CL1 C22 C21 119.062 1.50 +KA4 CL1 C22 C24 119.664 1.50 +KA4 C21 C22 C24 121.273 1.50 +KA4 C22 C24 C25 120.393 1.50 +KA4 C22 C24 H7 120.105 1.50 +KA4 C25 C24 H7 119.502 1.50 +KA4 O27 C26 C25 113.053 1.50 +KA4 O27 C26 H8 109.153 1.50 +KA4 O27 C26 H9 109.153 1.50 +KA4 C25 C26 H8 108.946 1.50 +KA4 C25 C26 H9 108.946 1.50 +KA4 H8 C26 H9 107.993 1.50 +KA4 C25 C28 C20 121.358 1.61 +KA4 C25 C28 CL2 118.411 1.50 +KA4 C20 C28 CL2 120.232 1.50 +KA4 N3 C2 N7 124.772 1.50 +KA4 N3 C2 N1 117.614 1.50 +KA4 N7 C2 N1 117.614 1.50 +KA4 C6 N7 C2 116.293 1.64 +KA4 C10 C9 C8 180.000 3.00 +KA4 C13 C11 C10 122.372 1.77 +KA4 C13 C11 F12 118.564 1.50 +KA4 C10 C11 F12 119.064 1.50 +KA4 C15 C14 C13 120.019 1.50 +KA4 C15 C14 H10 120.060 1.50 +KA4 C13 C14 H10 119.921 1.50 +KA4 S17 N16 C15 125.592 3.00 +KA4 S17 N16 H11 116.139 3.00 +KA4 C15 N16 H11 118.270 3.00 +KA4 O19 S17 O18 119.362 1.50 +KA4 O19 S17 C20 107.543 3.00 +KA4 O19 S17 N16 106.816 3.00 +KA4 O18 S17 C20 107.543 3.00 +KA4 O18 S17 N16 106.816 3.00 +KA4 C20 S17 N16 107.166 1.50 +KA4 C24 C25 C26 120.627 2.07 +KA4 C24 C25 C28 117.877 1.50 +KA4 C26 C25 C28 121.497 1.93 +KA4 C26 O27 H12 109.007 3.00 +KA4 C15 C30 F31 118.562 1.93 +KA4 C15 C30 C10 123.161 1.50 +KA4 F31 C30 C10 118.277 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -207,33 +257,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KA4 sp2_sp2_5 N3 C2 N1 H1 180.000 5.0 2 -KA4 const_26 C20 C21 C22 CL1 180.000 10.0 2 -KA4 const_31 CL1 C22 C24 C25 180.000 10.0 2 -KA4 const_34 C22 C24 C25 C26 180.000 10.0 2 -KA4 sp2_sp3_2 C24 C25 C26 O27 -90.000 10.0 6 -KA4 sp3_sp3_1 C25 C26 O27 H12 180.000 10.0 3 -KA4 const_40 C26 C25 C28 CL2 0.000 10.0 2 -KA4 const_54 N1 C2 N7 C6 180.000 10.0 2 -KA4 const_64 N1 C2 N3 C4 180.000 10.0 2 -KA4 const_41 C5 C4 N3 C2 0.000 10.0 2 -KA4 sp2_sp3_14 C15 N16 S17 O19 120.000 10.0 6 -KA4 const_44 N3 C4 C5 C8 180.000 10.0 2 -KA4 const_49 C8 C5 C6 N7 180.000 10.0 2 -KA4 other_tor_4 C9 C8 C5 C4 90.000 10.0 1 -KA4 const_51 C5 C6 N7 C2 0.000 10.0 2 -KA4 other_tor_3 C5 C8 C9 C10 180.000 10.0 1 -KA4 other_tor_1 C8 C9 C10 C30 90.000 10.0 1 -KA4 const_62 C9 C10 C11 F12 0.000 10.0 2 -KA4 const_sp2_sp2_4 C9 C10 C30 F31 0.000 5.0 2 -KA4 const_19 F12 C11 C13 C14 180.000 10.0 2 -KA4 const_13 C11 C13 C14 C15 0.000 10.0 2 -KA4 const_10 C13 C14 C15 N16 180.000 10.0 2 -KA4 sp2_sp2_1 C14 C15 N16 S17 180.000 5.0 2 -KA4 const_sp2_sp2_8 N16 C15 C30 F31 0.000 5.0 2 -KA4 const_23 S17 C20 C21 C22 180.000 10.0 2 -KA4 const_58 S17 C20 C28 CL2 0.000 10.0 2 -KA4 sp2_sp3_7 C21 C20 S17 O19 150.000 10.0 6 +KA4 sp2_sp2_1 N3 C2 N1 H1 180.000 5.0 2 +KA4 const_0 C20 C21 C22 CL1 180.000 0.0 1 +KA4 const_1 CL1 C22 C24 C25 180.000 0.0 1 +KA4 const_2 C22 C24 C25 C26 180.000 0.0 1 +KA4 sp2_sp3_1 C24 C25 C26 O27 -90.000 20.0 6 +KA4 sp3_sp3_1 C25 C26 O27 H12 180.000 10.0 3 +KA4 const_3 C26 C25 C28 CL2 0.000 0.0 1 +KA4 const_4 N1 C2 N7 C6 180.000 0.0 1 +KA4 const_5 N1 C2 N3 C4 180.000 0.0 1 +KA4 const_6 C5 C4 N3 C2 0.000 0.0 1 +KA4 sp2_sp3_2 C15 N16 S17 O19 120.000 20.0 6 +KA4 const_7 N3 C4 C5 C8 180.000 0.0 1 +KA4 const_8 C8 C5 C6 N7 180.000 0.0 1 +KA4 const_9 C5 C6 N7 C2 0.000 0.0 1 +KA4 const_10 C9 C10 C11 F12 0.000 0.0 1 +KA4 const_11 C9 C10 C30 F31 0.000 0.0 1 +KA4 const_12 F12 C11 C13 C14 180.000 0.0 1 +KA4 const_13 C11 C13 C14 C15 0.000 0.0 1 +KA4 const_14 C13 C14 C15 N16 180.000 0.0 1 +KA4 sp2_sp2_2 C14 C15 N16 S17 180.000 5.0 2 +KA4 const_15 N16 C15 C30 F31 0.000 0.0 1 +KA4 const_16 S17 C20 C21 C22 180.000 0.0 1 +KA4 const_17 S17 C20 C28 CL2 0.000 0.0 1 +KA4 sp2_sp3_3 C21 C20 S17 O19 150.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -242,73 +290,100 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -KA4 chir_1 S17 O19 O18 N16 both +KA4 chir_1 S17 O19 O18 N16 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -KA4 plan-1 C20 0.020 -KA4 plan-1 C21 0.020 -KA4 plan-1 C22 0.020 -KA4 plan-1 C24 0.020 -KA4 plan-1 C25 0.020 -KA4 plan-1 C26 0.020 -KA4 plan-1 C28 0.020 -KA4 plan-1 CL1 0.020 -KA4 plan-1 CL2 0.020 -KA4 plan-1 H6 0.020 -KA4 plan-1 H7 0.020 -KA4 plan-1 S17 0.020 -KA4 plan-2 C2 0.020 -KA4 plan-2 C4 0.020 -KA4 plan-2 C5 0.020 -KA4 plan-2 C6 0.020 -KA4 plan-2 C8 0.020 -KA4 plan-2 H3 0.020 -KA4 plan-2 H4 0.020 -KA4 plan-2 N1 0.020 -KA4 plan-2 N3 0.020 -KA4 plan-2 N7 0.020 -KA4 plan-3 C10 0.020 -KA4 plan-3 C11 0.020 -KA4 plan-3 C13 0.020 -KA4 plan-3 C14 0.020 -KA4 plan-3 C15 0.020 -KA4 plan-3 C30 0.020 -KA4 plan-3 C9 0.020 -KA4 plan-3 F12 0.020 -KA4 plan-3 F31 0.020 -KA4 plan-3 H10 0.020 -KA4 plan-3 H5 0.020 -KA4 plan-3 N16 0.020 -KA4 plan-4 C2 0.020 -KA4 plan-4 H1 0.020 -KA4 plan-4 H2 0.020 -KA4 plan-4 N1 0.020 -KA4 plan-5 C15 0.020 -KA4 plan-5 H11 0.020 -KA4 plan-5 N16 0.020 -KA4 plan-5 S17 0.020 +KA4 plan-1 C20 0.020 +KA4 plan-1 C21 0.020 +KA4 plan-1 C22 0.020 +KA4 plan-1 C24 0.020 +KA4 plan-1 C25 0.020 +KA4 plan-1 C26 0.020 +KA4 plan-1 C28 0.020 +KA4 plan-1 CL1 0.020 +KA4 plan-1 CL2 0.020 +KA4 plan-1 H6 0.020 +KA4 plan-1 H7 0.020 +KA4 plan-1 S17 0.020 +KA4 plan-2 C2 0.020 +KA4 plan-2 C4 0.020 +KA4 plan-2 C5 0.020 +KA4 plan-2 C6 0.020 +KA4 plan-2 C8 0.020 +KA4 plan-2 H3 0.020 +KA4 plan-2 H4 0.020 +KA4 plan-2 N1 0.020 +KA4 plan-2 N3 0.020 +KA4 plan-2 N7 0.020 +KA4 plan-3 C10 0.020 +KA4 plan-3 C11 0.020 +KA4 plan-3 C13 0.020 +KA4 plan-3 C14 0.020 +KA4 plan-3 C15 0.020 +KA4 plan-3 C30 0.020 +KA4 plan-3 C9 0.020 +KA4 plan-3 F12 0.020 +KA4 plan-3 F31 0.020 +KA4 plan-3 H10 0.020 +KA4 plan-3 H5 0.020 +KA4 plan-3 N16 0.020 +KA4 plan-4 C2 0.020 +KA4 plan-4 H1 0.020 +KA4 plan-4 H2 0.020 +KA4 plan-4 N1 0.020 +KA4 plan-5 C15 0.020 +KA4 plan-5 H11 0.020 +KA4 plan-5 N16 0.020 +KA4 plan-5 S17 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KA4 ring-1 C20 YES +KA4 ring-1 C21 YES +KA4 ring-1 C22 YES +KA4 ring-1 C24 YES +KA4 ring-1 C28 YES +KA4 ring-1 C25 YES +KA4 ring-2 N3 YES +KA4 ring-2 C4 YES +KA4 ring-2 C5 YES +KA4 ring-2 C6 YES +KA4 ring-2 C2 YES +KA4 ring-2 N7 YES +KA4 ring-3 C10 YES +KA4 ring-3 C13 YES +KA4 ring-3 C15 YES +KA4 ring-3 C11 YES +KA4 ring-3 C14 YES +KA4 ring-3 C30 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -KA4 SMILES ACDLabs 12.01 Nc1ncc(cn1)C#Cc2c(ccc(c2F)NS(c3c(Cl)c(cc(c3)Cl)CO)(=O)=O)F -KA4 InChI InChI 1.03 InChI=1S/C19H12Cl2F2N4O3S/c20-12-5-11(9-28)17(21)16(6-12)31(29,30)27-15-4-3-14(22)13(18(15)23)2-1-10-7-25-19(24)26-8-10/h3-8,27-28H,9H2,(H2,24,25,26) -KA4 InChIKey InChI 1.03 VJXAWOQPYMAEFQ-UHFFFAOYSA-N -KA4 SMILES_CANONICAL CACTVS 3.385 Nc1ncc(cn1)C#Cc2c(F)ccc(N[S](=O)(=O)c3cc(Cl)cc(CO)c3Cl)c2F -KA4 SMILES CACTVS 3.385 Nc1ncc(cn1)C#Cc2c(F)ccc(N[S](=O)(=O)c3cc(Cl)cc(CO)c3Cl)c2F -KA4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc(c(c(c1NS(=O)(=O)c2cc(cc(c2Cl)CO)Cl)F)C#Cc3cnc(nc3)N)F -KA4 SMILES "OpenEye OEToolkits" 2.0.6 c1cc(c(c(c1NS(=O)(=O)c2cc(cc(c2Cl)CO)Cl)F)C#Cc3cnc(nc3)N)F +KA4 SMILES ACDLabs 12.01 "Nc1ncc(cn1)C#Cc2c(ccc(c2F)NS(c3c(Cl)c(cc(c3)Cl)CO)(=O)=O)F" +KA4 InChI InChI 1.03 "InChI=1S/C19H12Cl2F2N4O3S/c20-12-5-11(9-28)17(21)16(6-12)31(29,30)27-15-4-3-14(22)13(18(15)23)2-1-10-7-25-19(24)26-8-10/h3-8,27-28H,9H2,(H2,24,25,26)" +KA4 InChIKey InChI 1.03 VJXAWOQPYMAEFQ-UHFFFAOYSA-N +KA4 SMILES_CANONICAL CACTVS 3.385 "Nc1ncc(cn1)C#Cc2c(F)ccc(N[S](=O)(=O)c3cc(Cl)cc(CO)c3Cl)c2F" +KA4 SMILES CACTVS 3.385 "Nc1ncc(cn1)C#Cc2c(F)ccc(N[S](=O)(=O)c3cc(Cl)cc(CO)c3Cl)c2F" +KA4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1NS(=O)(=O)c2cc(cc(c2Cl)CO)Cl)F)C#Cc3cnc(nc3)N)F" +KA4 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1NS(=O)(=O)c2cc(cc(c2Cl)CO)Cl)F)C#Cc3cnc(nc3)N)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KA4 acedrg 243 "dictionary generator" -KA4 acedrg_database 11 "data source" -KA4 rdkit 2017.03.2 "Chemoinformatics tool" -KA4 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KA4 acedrg 326 "dictionary generator" +KA4 acedrg_database 12 "data source" +KA4 rdkit 2023.03.3 "Chemoinformatics tool" +KA4 servalcat 0.4.120 'optimization tool' diff --git a/k/KA7.cif b/k/KA7.cif index 6f03d3d9c..31c6fae1f 100644 --- a/k/KA7.cif +++ b/k/KA7.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,115 +7,164 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -KA7 KA7 N-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-5-chloro-2-methoxypyridine-3-sulfonamide NON-POLYMER 42 30 . -# +KA7 KA7 "N-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-5-chloro-2-methoxypyridine-3-sulfonamide" NON-POLYMER 42 30 . + data_comp_KA7 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KA7 C4 C CR16 0 -1.347 -13.454 14.662 -KA7 C5 C CR16 0 -3.051 -13.258 10.375 -KA7 C6 C CR16 0 -3.916 -18.234 19.515 -KA7 C7 C CR16 0 -3.386 -16.194 20.627 -KA7 C8 C CR16 0 -5.334 -12.697 10.746 -KA7 C10 C CR6 0 -2.305 -15.318 15.895 -KA7 C13 C CR6 0 -2.328 -16.066 14.715 -KA7 C15 C CR6 0 -4.064 -12.317 10.373 -KA7 C17 C CR6 0 -4.137 -18.026 21.793 -KA7 C1 C CSP 0 -3.117 -16.318 18.182 -KA7 C2 C CSP 0 -2.770 -15.872 17.124 -KA7 C3 C CR16 0 -1.372 -14.201 13.493 -KA7 C9 C CR6 0 -3.473 -16.916 19.439 -KA7 C11 C CR6 0 -1.870 -15.518 13.495 -KA7 C12 C CR6 0 -1.805 -14.014 15.830 -KA7 C14 C CR6 0 -3.341 -14.579 10.761 -KA7 C16 C CR6 0 -4.664 -14.875 11.127 -KA7 C18 C CH3 0 -5.515 -16.319 12.831 -KA7 N19 N NRD6 0 -5.628 -13.962 11.115 -KA7 N20 N NRD6 0 -4.250 -18.798 20.681 -KA7 N21 N NRD6 0 -3.714 -16.735 21.805 -KA7 N22 N NH2 0 -4.467 -18.577 22.965 -KA7 N23 N NH1 0 -1.906 -16.319 12.315 -KA7 O24 O O 0 -0.841 -15.209 10.405 -KA7 O25 O O 0 -2.557 -16.939 10.031 -KA7 O26 O O2 0 -5.008 -16.121 11.501 -KA7 F27 F F 0 -1.768 -13.265 16.961 -KA7 F28 F F 0 -2.802 -17.326 14.739 -KA7 S29 S S3 0 -2.082 -15.815 10.776 -KA7 CL CL CL 0 -3.729 -10.682 9.903 -KA7 H1 H H 0 -1.017 -12.573 14.655 -KA7 H2 H H 0 -2.182 -13.015 10.124 -KA7 H3 H H 0 -3.983 -18.742 18.723 -KA7 H4 H H 0 -3.088 -15.300 20.598 -KA7 H5 H H 0 -6.031 -12.059 10.747 -KA7 H6 H H 0 -1.055 -13.812 12.684 -KA7 H7 H H 0 -6.416 -15.964 12.889 -KA7 H8 H H 0 -4.944 -15.860 13.469 -KA7 H9 H H 0 -5.527 -17.269 13.033 -KA7 H10 H H 0 -4.964 -18.130 23.533 -KA7 H11 H H 0 -4.186 -19.384 23.162 -KA7 H12 H H 0 -1.824 -17.172 12.422 +KA7 C4 C1 C CR16 0 -1.535 -13.281 14.814 +KA7 C5 C2 C CR16 0 -2.987 -13.293 9.936 +KA7 C6 C3 C CR16 0 -3.645 -18.374 19.615 +KA7 C7 C4 C CR16 0 -3.340 -16.306 20.708 +KA7 C8 C5 C CR16 0 -5.296 -12.768 10.219 +KA7 C10 C6 C CR6 0 -2.225 -15.266 16.023 +KA7 C13 C7 C CR6 0 -2.256 -15.938 14.816 +KA7 C15 C8 C CR6 0 -4.040 -12.416 9.756 +KA7 C17 C9 C CR6 0 -4.043 -18.149 21.847 +KA7 C1 C10 C CSP 0 -2.877 -16.432 18.277 +KA7 C2 C11 C CSP 0 -2.563 -15.913 17.247 +KA7 C3 C12 C CR16 0 -1.579 -13.983 13.621 +KA7 C9 C13 C CR6 0 -3.280 -17.031 19.517 +KA7 C11 C14 C CR6 0 -1.925 -15.337 13.600 +KA7 C12 C15 C CR6 0 -1.860 -13.927 15.990 +KA7 C14 C16 C CR6 0 -3.218 -14.502 10.576 +KA7 C16 C17 C CR6 0 -4.523 -14.781 11.016 +KA7 C18 C18 C CH3 0 -5.931 -16.400 12.151 +KA7 N19 N1 N N20 0 -5.534 -13.933 10.841 +KA7 N20 N2 N N20 0 -4.022 -18.942 20.749 +KA7 N21 N3 N N20 0 -3.711 -16.837 21.862 +KA7 N22 N4 N NH2 0 -4.421 -18.705 23.005 +KA7 N23 N5 N NH1 0 -2.004 -16.125 12.407 +KA7 O24 O1 O O 0 -0.652 -15.013 10.663 +KA7 O25 O2 O O 0 -2.200 -16.838 10.066 +KA7 O26 O3 O O 0 -4.651 -15.987 11.633 +KA7 F27 F1 F F 0 -1.819 -13.228 17.146 +KA7 F28 F2 F F 0 -2.609 -17.241 14.817 +KA7 S29 S1 S S3 0 -1.909 -15.673 10.843 +KA7 CL CL1 CL CL 0 -3.781 -10.898 8.958 +KA7 H1 H1 H H 0 -1.290 -12.371 14.823 +KA7 H2 H2 H H 0 -2.124 -13.071 9.627 +KA7 H3 H3 H H 0 -3.624 -18.910 18.837 +KA7 H4 H4 H H 0 -3.104 -15.391 20.697 +KA7 H5 H5 H H 0 -6.006 -12.178 10.098 +KA7 H6 H6 H H 0 -1.351 -13.542 12.816 +KA7 H7 H7 H H 0 -6.231 -15.761 12.818 +KA7 H8 H8 H H 0 -5.846 -17.277 12.558 +KA7 H9 H9 H H 0 -6.576 -16.440 11.426 +KA7 H10 H10 H H 0 -4.448 -18.225 23.739 +KA7 H11 H11 H H 0 -4.645 -19.554 23.037 +KA7 H12 H12 H H 0 -2.117 -16.968 12.510 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KA7 C4 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|N<3>} +KA7 C5 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H){1|H<1>,1|N<2>,1|O<2>} +KA7 C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,1|N<2>,1|N<3>} +KA7 C7 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,1|N<2>,1|N<3>} +KA7 C8 C[6a](C[6a]C[6a]Cl)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|O<2>} +KA7 C10 C[6a](C[6a]C[6a]F)2(CC){1|C<3>,1|H<1>,1|N<3>} +KA7 C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(F){1|C<3>,1|F<1>,1|H<1>} +KA7 C15 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(Cl){1|C<3>,1|S<4>} +KA7 C17 C[6a](N[6a]C[6a])2(NHH){1|C<3>,2|H<1>} +KA7 C1 C(C[6a]C[6a]2)(CC[6a]) +KA7 C2 C(C[6a]C[6a]2)(CC[6a]) +KA7 C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|F<1>} +KA7 C9 C[6a](C[6a]N[6a]H)2(CC){1|C<3>} +KA7 C11 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(NHS){1|C<2>,1|C<3>,1|H<1>} +KA7 C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|C<3>,1|F<1>,1|H<1>} +KA7 C14 C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(SNOO){1|Cl<1>,1|C<3>} +KA7 C16 C[6a](C[6a]C[6a]S)(N[6a]C[6a])(OC){1|C<3>,2|H<1>} +KA7 C18 C(OC[6a])(H)3 +KA7 N19 N[6a](C[6a]C[6a]H)(C[6a]C[6a]O){1|Cl<1>,1|C<3>,1|S<4>} +KA7 N20 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){1|C<2>,1|C<3>} +KA7 N21 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){1|C<2>,1|C<3>} +KA7 N22 N(C[6a]N[6a]2)(H)2 +KA7 N23 N(C[6a]C[6a]2)(SC[6a]OO)(H) +KA7 O24 O(SC[6a]NO) +KA7 O25 O(SC[6a]NO) +KA7 O26 O(C[6a]C[6a]N[6a])(CH3) +KA7 F27 F(C[6a]C[6a]2) +KA7 F28 F(C[6a]C[6a]2) +KA7 S29 S(C[6a]C[6a]2)(NC[6a]H)(O)2 +KA7 CL Cl(C[6a]C[6a]2) +KA7 H1 H(C[6a]C[6a]2) +KA7 H2 H(C[6a]C[6a]2) +KA7 H3 H(C[6a]C[6a]N[6a]) +KA7 H4 H(C[6a]C[6a]N[6a]) +KA7 H5 H(C[6a]C[6a]N[6a]) +KA7 H6 H(C[6a]C[6a]2) +KA7 H7 H(CHHO) +KA7 H8 H(CHHO) +KA7 H9 H(CHHO) +KA7 H10 H(NC[6a]H) +KA7 H11 H(NC[6a]H) +KA7 H12 H(NC[6a]S) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KA7 C15 CL SINGLE n 1.734 0.0100 1.734 0.0100 -KA7 C8 C15 SINGLE y 1.374 0.0100 1.374 0.0100 -KA7 C5 C15 DOUBLE y 1.381 0.0100 1.381 0.0100 -KA7 C8 N19 DOUBLE y 1.344 0.0107 1.344 0.0107 -KA7 C5 C14 SINGLE y 1.398 0.0166 1.398 0.0166 -KA7 O25 S29 DOUBLE n 1.430 0.0100 1.430 0.0100 -KA7 C16 N19 SINGLE y 1.318 0.0120 1.318 0.0120 -KA7 O24 S29 DOUBLE n 1.430 0.0100 1.430 0.0100 -KA7 C14 C16 DOUBLE y 1.395 0.0127 1.395 0.0127 -KA7 C14 S29 SINGLE n 1.761 0.0110 1.761 0.0110 -KA7 C16 O26 SINGLE n 1.344 0.0100 1.344 0.0100 -KA7 N23 S29 SINGLE n 1.627 0.0106 1.627 0.0106 -KA7 C18 O26 SINGLE n 1.435 0.0110 1.435 0.0110 -KA7 C11 N23 SINGLE n 1.422 0.0124 1.422 0.0124 -KA7 C3 C11 SINGLE y 1.396 0.0146 1.396 0.0146 -KA7 C4 C3 DOUBLE y 1.384 0.0100 1.384 0.0100 -KA7 C13 C11 DOUBLE y 1.402 0.0163 1.402 0.0163 -KA7 C4 C12 SINGLE y 1.371 0.0100 1.371 0.0100 -KA7 C13 F28 SINGLE n 1.346 0.0104 1.346 0.0104 -KA7 C10 C13 SINGLE y 1.393 0.0100 1.393 0.0100 -KA7 C10 C12 DOUBLE y 1.393 0.0100 1.393 0.0100 -KA7 C12 F27 SINGLE n 1.357 0.0120 1.357 0.0120 -KA7 C10 C2 SINGLE n 1.426 0.0100 1.426 0.0100 -KA7 C1 C2 TRIPLE n 1.196 0.0181 1.196 0.0181 -KA7 C1 C9 SINGLE n 1.437 0.0100 1.437 0.0100 -KA7 C6 C9 DOUBLE y 1.392 0.0100 1.392 0.0100 -KA7 C7 C9 SINGLE y 1.392 0.0100 1.392 0.0100 -KA7 C6 N20 SINGLE y 1.333 0.0100 1.333 0.0100 -KA7 C7 N21 DOUBLE y 1.333 0.0100 1.333 0.0100 -KA7 C17 N20 DOUBLE y 1.352 0.0100 1.352 0.0100 -KA7 C17 N21 SINGLE y 1.352 0.0100 1.352 0.0100 -KA7 C17 N22 SINGLE n 1.336 0.0100 1.336 0.0100 -KA7 C4 H1 SINGLE n 1.082 0.0130 0.941 0.0159 -KA7 C5 H2 SINGLE n 1.082 0.0130 0.937 0.0156 -KA7 C6 H3 SINGLE n 1.082 0.0130 0.943 0.0188 -KA7 C7 H4 SINGLE n 1.082 0.0130 0.943 0.0188 -KA7 C8 H5 SINGLE n 1.082 0.0130 0.944 0.0190 -KA7 C3 H6 SINGLE n 1.082 0.0130 0.954 0.0200 -KA7 C18 H7 SINGLE n 1.089 0.0100 0.971 0.0157 -KA7 C18 H8 SINGLE n 1.089 0.0100 0.971 0.0157 -KA7 C18 H9 SINGLE n 1.089 0.0100 0.971 0.0157 -KA7 N22 H10 SINGLE n 1.016 0.0100 0.877 0.0200 -KA7 N22 H11 SINGLE n 1.016 0.0100 0.877 0.0200 -KA7 N23 H12 SINGLE n 1.016 0.0100 0.863 0.0160 +KA7 C15 CL SINGLE n 1.734 0.0100 1.734 0.0100 +KA7 C8 C15 SINGLE y 1.386 0.0100 1.386 0.0100 +KA7 C5 C15 DOUBLE y 1.384 0.0100 1.384 0.0100 +KA7 C8 N19 DOUBLE y 1.341 0.0100 1.341 0.0100 +KA7 C5 C14 SINGLE y 1.387 0.0100 1.387 0.0100 +KA7 O25 S29 DOUBLE n 1.430 0.0100 1.430 0.0100 +KA7 C16 N19 SINGLE y 1.323 0.0137 1.323 0.0137 +KA7 O24 S29 DOUBLE n 1.430 0.0100 1.430 0.0100 +KA7 C14 C16 DOUBLE y 1.397 0.0200 1.397 0.0200 +KA7 C14 S29 SINGLE n 1.772 0.0127 1.772 0.0127 +KA7 C16 O26 SINGLE n 1.355 0.0100 1.355 0.0100 +KA7 N23 S29 SINGLE n 1.628 0.0112 1.628 0.0112 +KA7 C18 O26 SINGLE n 1.436 0.0136 1.436 0.0136 +KA7 C11 N23 SINGLE n 1.424 0.0131 1.424 0.0131 +KA7 C3 C11 SINGLE y 1.394 0.0100 1.394 0.0100 +KA7 C4 C3 DOUBLE y 1.384 0.0100 1.384 0.0100 +KA7 C13 C11 DOUBLE y 1.395 0.0116 1.395 0.0116 +KA7 C4 C12 SINGLE y 1.382 0.0181 1.382 0.0181 +KA7 C13 F28 SINGLE n 1.350 0.0100 1.350 0.0100 +KA7 C10 C13 SINGLE y 1.388 0.0200 1.388 0.0200 +KA7 C10 C12 DOUBLE y 1.390 0.0100 1.390 0.0100 +KA7 C12 F27 SINGLE n 1.352 0.0113 1.352 0.0113 +KA7 C10 C2 SINGLE n 1.425 0.0100 1.425 0.0100 +KA7 C1 C2 TRIPLE n 1.196 0.0158 1.196 0.0158 +KA7 C1 C9 SINGLE n 1.435 0.0100 1.435 0.0100 +KA7 C6 C9 DOUBLE y 1.397 0.0100 1.397 0.0100 +KA7 C7 C9 SINGLE y 1.397 0.0100 1.397 0.0100 +KA7 C6 N20 SINGLE y 1.323 0.0100 1.323 0.0100 +KA7 C7 N21 DOUBLE y 1.323 0.0100 1.323 0.0100 +KA7 C17 N20 DOUBLE y 1.352 0.0100 1.352 0.0100 +KA7 C17 N21 SINGLE y 1.352 0.0100 1.352 0.0100 +KA7 C17 N22 SINGLE n 1.337 0.0100 1.337 0.0100 +KA7 C4 H1 SINGLE n 1.085 0.0150 0.942 0.0164 +KA7 C5 H2 SINGLE n 1.085 0.0150 0.944 0.0200 +KA7 C6 H3 SINGLE n 1.085 0.0150 0.945 0.0100 +KA7 C7 H4 SINGLE n 1.085 0.0150 0.945 0.0100 +KA7 C8 H5 SINGLE n 1.085 0.0150 0.931 0.0100 +KA7 C3 H6 SINGLE n 1.085 0.0150 0.947 0.0200 +KA7 C18 H7 SINGLE n 1.092 0.0100 0.971 0.0159 +KA7 C18 H8 SINGLE n 1.092 0.0100 0.971 0.0159 +KA7 C18 H9 SINGLE n 1.092 0.0100 0.971 0.0159 +KA7 N22 H10 SINGLE n 1.013 0.0120 0.877 0.0200 +KA7 N22 H11 SINGLE n 1.013 0.0120 0.877 0.0200 +KA7 N23 H12 SINGLE n 1.013 0.0120 0.856 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -124,75 +172,76 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KA7 C3 C4 C12 119.296 1.50 -KA7 C3 C4 H1 120.352 1.50 -KA7 C12 C4 H1 120.352 1.50 -KA7 C15 C5 C14 119.816 1.50 -KA7 C15 C5 H2 120.151 1.50 -KA7 C14 C5 H2 120.033 1.50 -KA7 C9 C6 N20 122.371 1.50 -KA7 C9 C6 H3 118.749 1.50 -KA7 N20 C6 H3 118.880 1.50 -KA7 C9 C7 N21 122.371 1.50 -KA7 C9 C7 H4 118.749 1.50 -KA7 N21 C7 H4 118.880 1.50 -KA7 C15 C8 N19 121.794 1.50 -KA7 C15 C8 H5 119.823 1.50 -KA7 N19 C8 H5 118.383 1.50 -KA7 C13 C10 C12 117.660 1.50 -KA7 C13 C10 C2 121.170 1.50 -KA7 C12 C10 C2 121.170 1.50 -KA7 C11 C13 F28 119.888 1.50 -KA7 C11 C13 C10 120.653 1.50 -KA7 F28 C13 C10 119.459 1.50 -KA7 CL C15 C8 120.526 1.50 -KA7 CL C15 C5 119.784 1.50 -KA7 C8 C15 C5 119.690 1.50 -KA7 N20 C17 N21 124.075 1.50 -KA7 N20 C17 N22 117.962 1.50 -KA7 N21 C17 N22 117.962 1.50 -KA7 C2 C1 C9 180.000 3.00 -KA7 C10 C2 C1 178.703 1.50 -KA7 C11 C3 C4 120.583 1.50 -KA7 C11 C3 H6 119.807 1.50 -KA7 C4 C3 H6 119.610 1.50 -KA7 C1 C9 C6 120.390 1.50 -KA7 C1 C9 C7 120.390 1.50 -KA7 C6 C9 C7 119.220 1.50 -KA7 N23 C11 C3 120.207 2.41 -KA7 N23 C11 C13 120.735 2.08 -KA7 C3 C11 C13 119.058 1.59 -KA7 C4 C12 C10 122.751 1.50 -KA7 C4 C12 F27 118.407 1.50 -KA7 C10 C12 F27 118.843 1.50 -KA7 C5 C14 C16 118.655 1.61 -KA7 C5 C14 S29 120.609 1.50 -KA7 C16 C14 S29 120.736 1.50 -KA7 N19 C16 C14 122.487 1.50 -KA7 N19 C16 O26 117.997 2.62 -KA7 C14 C16 O26 119.516 3.00 -KA7 O26 C18 H7 109.390 1.50 -KA7 O26 C18 H8 109.390 1.50 -KA7 O26 C18 H9 109.390 1.50 -KA7 H7 C18 H8 109.509 1.50 -KA7 H7 C18 H9 109.509 1.50 -KA7 H8 C18 H9 109.509 1.50 -KA7 C8 N19 C16 117.557 1.50 -KA7 C6 N20 C17 115.982 1.50 -KA7 C7 N21 C17 115.982 1.50 -KA7 C17 N22 H10 119.826 1.50 -KA7 C17 N22 H11 119.826 1.50 -KA7 H10 N22 H11 120.348 1.96 -KA7 S29 N23 C11 124.759 3.00 -KA7 S29 N23 H12 117.445 1.95 -KA7 C11 N23 H12 117.795 1.56 -KA7 C16 O26 C18 117.471 1.50 -KA7 O25 S29 O24 119.445 1.50 -KA7 O25 S29 C14 108.022 1.50 -KA7 O25 S29 N23 106.760 2.22 -KA7 O24 S29 C14 108.022 1.50 -KA7 O24 S29 N23 106.760 2.22 -KA7 C14 S29 N23 106.766 1.50 +KA7 C3 C4 C12 118.741 1.50 +KA7 C3 C4 H1 120.652 1.50 +KA7 C12 C4 H1 120.607 1.50 +KA7 C15 C5 C14 119.593 1.50 +KA7 C15 C5 H2 120.244 1.50 +KA7 C14 C5 H2 120.163 1.50 +KA7 C9 C6 N20 123.420 1.50 +KA7 C9 C6 H3 118.709 1.50 +KA7 N20 C6 H3 117.871 1.50 +KA7 C9 C7 N21 123.420 1.50 +KA7 C9 C7 H4 118.709 1.50 +KA7 N21 C7 H4 117.871 1.50 +KA7 C15 C8 N19 122.634 1.50 +KA7 C15 C8 H5 119.040 1.95 +KA7 N19 C8 H5 118.325 1.50 +KA7 C13 C10 C12 117.362 1.50 +KA7 C13 C10 C2 121.319 1.50 +KA7 C12 C10 C2 121.319 1.50 +KA7 C11 C13 F28 118.562 1.93 +KA7 C11 C13 C10 123.161 1.50 +KA7 F28 C13 C10 118.277 1.50 +KA7 CL C15 C8 120.484 1.50 +KA7 CL C15 C5 119.795 1.50 +KA7 C8 C15 C5 119.721 1.50 +KA7 N20 C17 N21 124.772 1.50 +KA7 N20 C17 N22 117.614 1.50 +KA7 N21 C17 N22 117.614 1.50 +KA7 C2 C1 C9 180.000 3.00 +KA7 C10 C2 C1 180.000 3.00 +KA7 C11 C3 C4 120.019 1.50 +KA7 C11 C3 H6 120.060 1.50 +KA7 C4 C3 H6 119.921 1.50 +KA7 C1 C9 C6 122.099 1.50 +KA7 C1 C9 C7 122.099 1.50 +KA7 C6 C9 C7 115.803 1.50 +KA7 N23 C11 C3 120.528 3.00 +KA7 N23 C11 C13 121.125 3.00 +KA7 C3 C11 C13 118.346 2.52 +KA7 C4 C12 C10 122.372 1.77 +KA7 C4 C12 F27 118.564 1.50 +KA7 C10 C12 F27 119.064 1.50 +KA7 C5 C14 C16 118.127 1.50 +KA7 C5 C14 S29 120.881 1.50 +KA7 C16 C14 S29 120.991 1.65 +KA7 N19 C16 C14 122.232 2.23 +KA7 N19 C16 O26 119.461 3.00 +KA7 C14 C16 O26 118.308 3.00 +KA7 O26 C18 H7 109.416 1.50 +KA7 O26 C18 H8 109.416 1.50 +KA7 O26 C18 H9 109.416 1.50 +KA7 H7 C18 H8 109.501 1.55 +KA7 H7 C18 H9 109.501 1.55 +KA7 H8 C18 H9 109.501 1.55 +KA7 C8 N19 C16 117.693 1.50 +KA7 C6 N20 C17 116.293 1.64 +KA7 C7 N21 C17 116.293 1.64 +KA7 C17 N22 H10 119.879 3.00 +KA7 C17 N22 H11 119.879 3.00 +KA7 H10 N22 H11 120.242 3.00 +KA7 S29 N23 C11 125.592 3.00 +KA7 S29 N23 H12 116.139 3.00 +KA7 C11 N23 H12 118.270 3.00 +KA7 C16 O26 C18 117.402 1.50 +KA7 O25 S29 O24 119.362 1.50 +KA7 O25 S29 C14 107.997 1.50 +KA7 O25 S29 N23 106.816 3.00 +KA7 O24 S29 C14 107.997 1.50 +KA7 O24 S29 N23 106.816 3.00 +KA7 C14 S29 N23 106.869 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -203,33 +252,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KA7 const_sp2_sp2_1 C11 C3 C4 C12 0.000 5.0 2 -KA7 const_57 F27 C12 C4 C3 180.000 10.0 2 -KA7 const_sp2_sp2_7 N23 C11 C3 C4 180.000 5.0 2 -KA7 sp2_sp2_3 C3 C11 N23 S29 180.000 5.0 2 -KA7 const_36 S29 C14 C16 O26 0.000 10.0 2 -KA7 sp2_sp3_1 C5 C14 S29 O25 150.000 10.0 6 -KA7 const_32 O26 C16 N19 C8 180.000 10.0 2 -KA7 sp2_sp2_1 N19 C16 O26 C18 180.000 5.0 2 -KA7 sp3_sp3_2 H7 C18 O26 C16 -60.000 10.0 3 -KA7 const_53 S29 C14 C5 C15 180.000 10.0 2 -KA7 const_23 CL C15 C5 C14 180.000 10.0 2 -KA7 sp2_sp3_8 C11 N23 S29 O25 120.000 10.0 6 -KA7 const_38 N20 C6 C9 C1 180.000 10.0 2 -KA7 const_59 C9 C6 N20 C17 0.000 10.0 2 -KA7 const_42 N21 C7 C9 C1 180.000 10.0 2 -KA7 const_45 C9 C7 N21 C17 0.000 10.0 2 -KA7 const_29 C15 C8 N19 C16 0.000 10.0 2 -KA7 const_27 CL C15 C8 N19 180.000 10.0 2 -KA7 other_tor_1 C1 C2 C10 C13 90.000 10.0 1 -KA7 const_20 C2 C10 C12 F27 0.000 10.0 2 -KA7 const_16 C2 C10 C13 F28 0.000 10.0 2 -KA7 const_12 N23 C11 C13 F28 0.000 10.0 2 -KA7 const_50 N22 C17 N20 C6 180.000 10.0 2 -KA7 const_48 N22 C17 N21 C7 180.000 10.0 2 -KA7 sp2_sp2_7 N20 C17 N22 H10 180.000 5.0 2 -KA7 other_tor_3 C9 C1 C2 C10 180.000 10.0 1 -KA7 other_tor_4 C2 C1 C9 C6 90.000 10.0 1 +KA7 const_0 C11 C3 C4 C12 0.000 0.0 1 +KA7 const_1 F27 C12 C4 C3 180.000 0.0 1 +KA7 const_2 N23 C11 C3 C4 180.000 0.0 1 +KA7 sp2_sp2_1 C3 C11 N23 S29 180.000 5.0 2 +KA7 const_3 S29 C14 C16 O26 0.000 0.0 1 +KA7 sp2_sp3_1 C5 C14 S29 O25 150.000 20.0 6 +KA7 const_4 O26 C16 N19 C8 180.000 0.0 1 +KA7 sp2_sp2_2 N19 C16 O26 C18 180.000 5.0 2 +KA7 sp2_sp3_2 H7 C18 O26 C16 -60.000 20.0 3 +KA7 const_5 S29 C14 C5 C15 180.000 0.0 1 +KA7 const_6 CL C15 C5 C14 180.000 0.0 1 +KA7 sp2_sp3_3 C11 N23 S29 O25 120.000 20.0 6 +KA7 const_7 N20 C6 C9 C1 180.000 0.0 1 +KA7 const_8 C9 C6 N20 C17 0.000 0.0 1 +KA7 const_9 N21 C7 C9 C1 180.000 0.0 1 +KA7 const_10 C9 C7 N21 C17 0.000 0.0 1 +KA7 const_11 C15 C8 N19 C16 0.000 0.0 1 +KA7 const_12 CL C15 C8 N19 180.000 0.0 1 +KA7 const_13 C2 C10 C12 F27 0.000 0.0 1 +KA7 const_14 C2 C10 C13 F28 0.000 0.0 1 +KA7 const_15 N23 C11 C13 F28 0.000 0.0 1 +KA7 const_16 N22 C17 N20 C6 180.000 0.0 1 +KA7 const_17 N22 C17 N21 C7 180.000 0.0 1 +KA7 sp2_sp2_3 N20 C17 N22 H10 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -238,72 +285,99 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -KA7 chir_1 S29 O25 O24 N23 both +KA7 chir_1 S29 O25 O24 N23 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -KA7 plan-1 C10 0.020 -KA7 plan-1 C11 0.020 -KA7 plan-1 C12 0.020 -KA7 plan-1 C13 0.020 -KA7 plan-1 C2 0.020 -KA7 plan-1 C3 0.020 -KA7 plan-1 C4 0.020 -KA7 plan-1 F27 0.020 -KA7 plan-1 F28 0.020 -KA7 plan-1 H1 0.020 -KA7 plan-1 H6 0.020 -KA7 plan-1 N23 0.020 -KA7 plan-2 C1 0.020 -KA7 plan-2 C17 0.020 -KA7 plan-2 C6 0.020 -KA7 plan-2 C7 0.020 -KA7 plan-2 C9 0.020 -KA7 plan-2 H3 0.020 -KA7 plan-2 H4 0.020 -KA7 plan-2 N20 0.020 -KA7 plan-2 N21 0.020 -KA7 plan-2 N22 0.020 -KA7 plan-3 C14 0.020 -KA7 plan-3 C15 0.020 -KA7 plan-3 C16 0.020 -KA7 plan-3 C5 0.020 -KA7 plan-3 C8 0.020 -KA7 plan-3 CL 0.020 -KA7 plan-3 H2 0.020 -KA7 plan-3 H5 0.020 -KA7 plan-3 N19 0.020 -KA7 plan-3 O26 0.020 -KA7 plan-3 S29 0.020 -KA7 plan-4 C17 0.020 -KA7 plan-4 H10 0.020 -KA7 plan-4 H11 0.020 -KA7 plan-4 N22 0.020 -KA7 plan-5 C11 0.020 -KA7 plan-5 H12 0.020 -KA7 plan-5 N23 0.020 -KA7 plan-5 S29 0.020 +KA7 plan-1 C10 0.020 +KA7 plan-1 C11 0.020 +KA7 plan-1 C12 0.020 +KA7 plan-1 C13 0.020 +KA7 plan-1 C2 0.020 +KA7 plan-1 C3 0.020 +KA7 plan-1 C4 0.020 +KA7 plan-1 F27 0.020 +KA7 plan-1 F28 0.020 +KA7 plan-1 H1 0.020 +KA7 plan-1 H6 0.020 +KA7 plan-1 N23 0.020 +KA7 plan-2 C1 0.020 +KA7 plan-2 C17 0.020 +KA7 plan-2 C6 0.020 +KA7 plan-2 C7 0.020 +KA7 plan-2 C9 0.020 +KA7 plan-2 H3 0.020 +KA7 plan-2 H4 0.020 +KA7 plan-2 N20 0.020 +KA7 plan-2 N21 0.020 +KA7 plan-2 N22 0.020 +KA7 plan-3 C14 0.020 +KA7 plan-3 C15 0.020 +KA7 plan-3 C16 0.020 +KA7 plan-3 C5 0.020 +KA7 plan-3 C8 0.020 +KA7 plan-3 CL 0.020 +KA7 plan-3 H2 0.020 +KA7 plan-3 H5 0.020 +KA7 plan-3 N19 0.020 +KA7 plan-3 O26 0.020 +KA7 plan-3 S29 0.020 +KA7 plan-4 C17 0.020 +KA7 plan-4 H10 0.020 +KA7 plan-4 H11 0.020 +KA7 plan-4 N22 0.020 +KA7 plan-5 C11 0.020 +KA7 plan-5 H12 0.020 +KA7 plan-5 N23 0.020 +KA7 plan-5 S29 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KA7 ring-1 C4 YES +KA7 ring-1 C10 YES +KA7 ring-1 C13 YES +KA7 ring-1 C3 YES +KA7 ring-1 C11 YES +KA7 ring-1 C12 YES +KA7 ring-2 C6 YES +KA7 ring-2 C7 YES +KA7 ring-2 C17 YES +KA7 ring-2 C9 YES +KA7 ring-2 N20 YES +KA7 ring-2 N21 YES +KA7 ring-3 C5 YES +KA7 ring-3 C8 YES +KA7 ring-3 C15 YES +KA7 ring-3 C14 YES +KA7 ring-3 C16 YES +KA7 ring-3 N19 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -KA7 SMILES ACDLabs 12.01 c2c(c(C#Cc1cnc(N)nc1)c(F)c(c2)NS(c3cc(cnc3OC)Cl)(=O)=O)F -KA7 InChI InChI 1.03 InChI=1S/C18H12ClF2N5O3S/c1-29-17-15(6-11(19)9-23-17)30(27,28)26-14-5-4-13(20)12(16(14)21)3-2-10-7-24-18(22)25-8-10/h4-9,26H,1H3,(H2,22,24,25) -KA7 InChIKey InChI 1.03 JGHVXJKGYJYWOP-UHFFFAOYSA-N -KA7 SMILES_CANONICAL CACTVS 3.385 COc1ncc(Cl)cc1[S](=O)(=O)Nc2ccc(F)c(C#Cc3cnc(N)nc3)c2F -KA7 SMILES CACTVS 3.385 COc1ncc(Cl)cc1[S](=O)(=O)Nc2ccc(F)c(C#Cc3cnc(N)nc3)c2F -KA7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 COc1c(cc(cn1)Cl)S(=O)(=O)Nc2ccc(c(c2F)C#Cc3cnc(nc3)N)F -KA7 SMILES "OpenEye OEToolkits" 2.0.6 COc1c(cc(cn1)Cl)S(=O)(=O)Nc2ccc(c(c2F)C#Cc3cnc(nc3)N)F +KA7 SMILES ACDLabs 12.01 "c2c(c(C#Cc1cnc(N)nc1)c(F)c(c2)NS(c3cc(cnc3OC)Cl)(=O)=O)F" +KA7 InChI InChI 1.03 "InChI=1S/C18H12ClF2N5O3S/c1-29-17-15(6-11(19)9-23-17)30(27,28)26-14-5-4-13(20)12(16(14)21)3-2-10-7-24-18(22)25-8-10/h4-9,26H,1H3,(H2,22,24,25)" +KA7 InChIKey InChI 1.03 JGHVXJKGYJYWOP-UHFFFAOYSA-N +KA7 SMILES_CANONICAL CACTVS 3.385 "COc1ncc(Cl)cc1[S](=O)(=O)Nc2ccc(F)c(C#Cc3cnc(N)nc3)c2F" +KA7 SMILES CACTVS 3.385 "COc1ncc(Cl)cc1[S](=O)(=O)Nc2ccc(F)c(C#Cc3cnc(N)nc3)c2F" +KA7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1c(cc(cn1)Cl)S(=O)(=O)Nc2ccc(c(c2F)C#Cc3cnc(nc3)N)F" +KA7 SMILES "OpenEye OEToolkits" 2.0.6 "COc1c(cc(cn1)Cl)S(=O)(=O)Nc2ccc(c(c2F)C#Cc3cnc(nc3)N)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KA7 acedrg 243 "dictionary generator" -KA7 acedrg_database 11 "data source" -KA7 rdkit 2017.03.2 "Chemoinformatics tool" -KA7 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KA7 acedrg 326 "dictionary generator" +KA7 acedrg_database 12 "data source" +KA7 rdkit 2023.03.3 "Chemoinformatics tool" +KA7 servalcat 0.4.120 'optimization tool' diff --git a/k/KA8.cif b/k/KA8.cif index 79ae692f6..2b70a77a9 100644 --- a/k/KA8.cif +++ b/k/KA8.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,131 +7,188 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -KA8 KA8 (2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-fluoranyl-pyrrolidine-2-carboxamide NON-POLYMER 50 27 . -# +KA8 KA8 "(2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-fluoranyl-pyrrolidine-2-carboxamide" NON-POLYMER 50 27 . + data_comp_KA8 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KA8 C1 C CSP 0 7.428 11.645 22.608 -KA8 C2 C CR6 0 8.659 12.388 22.531 -KA8 C3 C CR16 0 8.939 13.157 21.407 -KA8 C7 C CR16 0 9.570 12.338 23.579 -KA8 C8 C CR6 0 12.325 14.601 22.299 -KA8 C9 C CR16 0 13.148 14.518 21.176 -KA8 C10 C CR16 0 14.333 15.237 21.102 -KA8 C11 C CR6 0 14.743 16.062 22.142 -KA8 C12 C CR16 0 13.923 16.148 23.260 -KA8 C13 C CR16 0 12.736 15.432 23.341 -KA8 C14 C CH2 0 16.034 16.846 22.052 -KA8 C15 C CH1 0 15.849 18.302 21.584 -KA8 C16 C CH2 0 17.197 18.985 21.353 -KA8 C19 C CH1 0 13.101 18.641 18.923 -KA8 C20 C CH2 0 13.484 19.778 17.968 -KA8 C21 C CH1 0 12.342 19.797 16.965 -KA8 C22 C CH2 0 11.127 19.420 17.789 -KA8 N23 N NT1 0 11.639 18.762 19.000 -KA8 N26 N NSP 0 6.423 11.087 22.655 -KA8 C4 C CR16 0 10.125 13.869 21.339 -KA8 C5 C CR6 0 11.055 13.834 22.380 -KA8 C6 C CR16 0 10.752 13.055 23.499 -KA8 N17 N NH1 0 15.040 18.343 20.353 -KA8 C18 C C 0 13.777 18.794 20.283 -KA8 F24 F F 0 12.207 21.084 16.434 -KA8 O25 O O 0 13.170 19.283 21.238 -KA8 N27 N NT2 0 17.976 19.114 22.586 -KA8 H1 H H 0 8.328 13.196 20.693 -KA8 H2 H H 0 9.389 11.820 24.343 -KA8 H3 H H 0 12.895 13.965 20.455 -KA8 H4 H H 0 14.872 15.163 20.331 -KA8 H5 H H 0 14.179 16.703 23.979 -KA8 H6 H H 0 12.200 15.508 24.113 -KA8 H7 H H 0 16.638 16.388 21.430 -KA8 H8 H H 0 16.462 16.850 22.935 -KA8 H9 H H 0 15.377 18.792 22.301 -KA8 H10 H H 0 17.045 19.878 20.976 -KA8 H11 H H 0 17.714 18.466 20.702 -KA8 H12 H H 0 13.335 17.765 18.527 -KA8 H13 H H 0 13.548 20.634 18.444 -KA8 H14 H H 0 14.339 19.593 17.524 -KA8 H15 H H 0 12.497 19.133 16.250 -KA8 H16 H H 0 10.545 18.807 17.291 -KA8 H17 H H 0 10.610 20.218 18.032 -KA8 H18 H H 0 11.280 17.952 19.042 -KA8 H20 H H 0 10.309 14.392 20.568 -KA8 H21 H H 0 11.370 13.016 24.219 -KA8 H22 H H 0 15.422 18.050 19.597 -KA8 H23 H H 0 18.712 19.585 22.431 -KA8 H24 H H 0 17.505 19.554 23.197 +KA8 C1 C1 C CSP 0 9.269 -0.685 -1.802 +KA8 C2 C2 C CR6 0 7.891 -0.386 -1.509 +KA8 C3 C3 C CR16 0 7.556 0.282 -0.344 +KA8 C7 C4 C CR16 0 6.893 -0.765 -2.390 +KA8 C8 C5 C CR6 0 3.750 0.508 -0.622 +KA8 C9 C6 C CR16 0 2.752 0.534 -1.611 +KA8 C10 C7 C CR16 0 1.425 0.792 -1.308 +KA8 C11 C8 C CR6 0 1.006 1.000 -0.001 +KA8 C12 C9 C CR16 0 1.976 0.958 0.991 +KA8 C13 C10 C CR16 0 3.305 0.703 0.696 +KA8 C14 C11 C CH2 0 -0.459 1.277 0.333 +KA8 C15 C12 C CH1 0 -1.377 0.044 0.458 +KA8 C16 C13 C CH2 0 -1.079 -0.864 1.672 +KA8 C19 C14 C CH1 0 -5.214 0.384 0.169 +KA8 C20 C15 C CH2 0 -5.801 -0.127 1.501 +KA8 C21 C16 C CH1 0 -7.229 -0.546 1.172 +KA8 C22 C17 C CH2 0 -7.219 -0.855 -0.310 +KA8 N23 N1 N N31 0 -6.181 0.013 -0.882 +KA8 N26 N2 N NSP 0 10.363 -0.921 -2.035 +KA8 C4 C18 C CR16 0 6.232 0.558 -0.064 +KA8 C5 C19 C CR6 0 5.195 0.215 -0.943 +KA8 C6 C20 C CR16 0 5.573 -0.478 -2.101 +KA8 N17 N3 N NH1 0 -2.786 0.470 0.501 +KA8 C18 C21 C C 0 -3.820 -0.166 -0.094 +KA8 F24 F1 F F 0 -7.520 -1.695 1.872 +KA8 O25 O1 O O 0 -3.686 -1.172 -0.797 +KA8 N27 N4 N N32 0 -1.446 -0.284 2.971 +KA8 H1 H1 H H 0 8.228 0.546 0.263 +KA8 H2 H2 H H 0 7.109 -1.221 -3.186 +KA8 H3 H3 H H 0 2.988 0.410 -2.514 +KA8 H4 H4 H H 0 0.789 0.818 -2.005 +KA8 H5 H5 H H 0 1.722 1.094 1.889 +KA8 H6 H6 H H 0 3.923 0.681 1.406 +KA8 H7 H7 H H 0 -0.501 1.782 1.177 +KA8 H8 H8 H H 0 -0.830 1.863 -0.364 +KA8 H9 H9 H H 0 -1.248 -0.496 -0.350 +KA8 H10 H10 H H 0 -0.122 -1.079 1.681 +KA8 H11 H11 H H 0 -1.569 -1.706 1.555 +KA8 H12 H12 H H 0 -5.124 1.368 0.195 +KA8 H13 H13 H H 0 -5.294 -0.896 1.844 +KA8 H14 H14 H H 0 -5.804 0.582 2.180 +KA8 H15 H15 H H 0 -7.875 0.169 1.380 +KA8 H16 H16 H H 0 -8.090 -0.657 -0.718 +KA8 H17 H17 H H 0 -7.000 -1.798 -0.473 +KA8 H18 H18 H H 0 -6.567 0.728 -1.260 +KA8 H20 H20 H H 0 6.034 1.028 0.733 +KA8 H21 H21 H H 0 4.912 -0.750 -2.721 +KA8 H22 H22 H H 0 -2.951 1.208 0.993 +KA8 H23 H23 H H 0 -1.383 -0.892 3.606 +KA8 H24 H24 H H 0 -0.913 0.380 3.197 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KA8 C1 C(C[6a]C[6a]2)(N) +KA8 C2 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +KA8 C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KA8 C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KA8 C8 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +KA8 C9 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +KA8 C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KA8 C11 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +KA8 C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KA8 C13 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +KA8 C14 C(C[6a]C[6a]2)(CCHN)(H)2 +KA8 C15 C(CC[6a]HH)(CHHN)(NCH)(H) +KA8 C16 C(CCHN)(NHH)(H)2 +KA8 C19 C[5](C[5]C[5]HH)(N[5]C[5]H)(CNO)(H){1|F<1>,3|H<1>} +KA8 C20 C[5](C[5]C[5]FH)(C[5]N[5]CH)(H)2{3|H<1>} +KA8 C21 C[5](C[5]C[5]HH)(C[5]N[5]HH)(F)(H){1|C<3>,2|H<1>} +KA8 C22 C[5](C[5]C[5]FH)(N[5]C[5]H)(H)2{1|C<3>,3|H<1>} +KA8 N23 N[5](C[5]C[5]CH)(C[5]C[5]HH)(H){1|F<1>,3|H<1>} +KA8 N26 N(CC[6a]) +KA8 C4 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +KA8 C5 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +KA8 C6 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +KA8 N17 N(CC[5]O)(CCCH)(H) +KA8 C18 C(C[5]C[5]N[5]H)(NCH)(O) +KA8 F24 F(C[5]C[5]2H) +KA8 O25 O(CC[5]N) +KA8 N27 N(CCHH)(H)2 +KA8 H1 H(C[6a]C[6a]2) +KA8 H2 H(C[6a]C[6a]2) +KA8 H3 H(C[6a]C[6a]2) +KA8 H4 H(C[6a]C[6a]2) +KA8 H5 H(C[6a]C[6a]2) +KA8 H6 H(C[6a]C[6a]2) +KA8 H7 H(CC[6a]CH) +KA8 H8 H(CC[6a]CH) +KA8 H9 H(CCCN) +KA8 H10 H(CCHN) +KA8 H11 H(CCHN) +KA8 H12 H(C[5]C[5]N[5]C) +KA8 H13 H(C[5]C[5]2H) +KA8 H14 H(C[5]C[5]2H) +KA8 H15 H(C[5]C[5]2F) +KA8 H16 H(C[5]C[5]N[5]H) +KA8 H17 H(C[5]C[5]N[5]H) +KA8 H18 H(N[5]C[5]2) +KA8 H20 H(C[6a]C[6a]2) +KA8 H21 H(C[6a]C[6a]2) +KA8 H22 H(NCC) +KA8 H23 H(NCH) +KA8 H24 H(NCH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KA8 C21 C22 SINGLE n 1.514 0.0200 1.514 0.0200 -KA8 C21 F24 SINGLE n 1.398 0.0100 1.398 0.0100 -KA8 C20 C21 SINGLE n 1.522 0.0200 1.522 0.0200 -KA8 C22 N23 SINGLE n 1.468 0.0152 1.468 0.0152 -KA8 C19 C20 SINGLE n 1.534 0.0126 1.534 0.0126 -KA8 C19 N23 SINGLE n 1.468 0.0148 1.468 0.0148 -KA8 C19 C18 SINGLE n 1.523 0.0117 1.523 0.0117 -KA8 N17 C18 SINGLE n 1.337 0.0100 1.337 0.0100 -KA8 C18 O25 DOUBLE n 1.231 0.0100 1.231 0.0100 -KA8 C15 N17 SINGLE n 1.470 0.0100 1.470 0.0100 -KA8 C9 C10 DOUBLE y 1.385 0.0100 1.385 0.0100 -KA8 C10 C11 SINGLE y 1.385 0.0110 1.385 0.0110 -KA8 C8 C9 SINGLE y 1.391 0.0104 1.391 0.0104 -KA8 C3 C4 SINGLE y 1.381 0.0100 1.381 0.0100 -KA8 C4 C5 DOUBLE y 1.393 0.0100 1.393 0.0100 -KA8 C15 C16 SINGLE n 1.529 0.0117 1.529 0.0117 -KA8 C16 N27 SINGLE n 1.464 0.0200 1.464 0.0200 -KA8 C2 C3 DOUBLE y 1.386 0.0109 1.386 0.0109 -KA8 C14 C15 SINGLE n 1.539 0.0101 1.539 0.0101 -KA8 C11 C14 SINGLE n 1.512 0.0103 1.512 0.0103 -KA8 C11 C12 DOUBLE y 1.385 0.0110 1.385 0.0110 -KA8 C8 C5 SINGLE n 1.486 0.0100 1.486 0.0100 -KA8 C8 C13 DOUBLE y 1.391 0.0104 1.391 0.0104 -KA8 C5 C6 SINGLE y 1.393 0.0100 1.393 0.0100 -KA8 C1 C2 SINGLE n 1.441 0.0112 1.441 0.0112 -KA8 C2 C7 SINGLE y 1.386 0.0109 1.386 0.0109 -KA8 C1 N26 TRIPLE n 1.149 0.0200 1.149 0.0200 -KA8 C12 C13 SINGLE y 1.385 0.0100 1.385 0.0100 -KA8 C7 C6 DOUBLE y 1.381 0.0100 1.381 0.0100 -KA8 C3 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -KA8 C7 H2 SINGLE n 1.082 0.0130 0.941 0.0168 -KA8 C9 H3 SINGLE n 1.082 0.0130 0.943 0.0170 -KA8 C10 H4 SINGLE n 1.082 0.0130 0.943 0.0173 -KA8 C12 H5 SINGLE n 1.082 0.0130 0.943 0.0173 -KA8 C13 H6 SINGLE n 1.082 0.0130 0.943 0.0170 -KA8 C14 H7 SINGLE n 1.089 0.0100 0.981 0.0150 -KA8 C14 H8 SINGLE n 1.089 0.0100 0.981 0.0150 -KA8 C15 H9 SINGLE n 1.089 0.0100 0.988 0.0127 -KA8 C16 H10 SINGLE n 1.089 0.0100 0.980 0.0143 -KA8 C16 H11 SINGLE n 1.089 0.0100 0.980 0.0143 -KA8 C19 H12 SINGLE n 1.089 0.0100 0.990 0.0121 -KA8 C20 H13 SINGLE n 1.089 0.0100 0.981 0.0186 -KA8 C20 H14 SINGLE n 1.089 0.0100 0.981 0.0186 -KA8 C21 H15 SINGLE n 1.089 0.0100 0.988 0.0103 -KA8 C22 H16 SINGLE n 1.089 0.0100 0.981 0.0178 -KA8 C22 H17 SINGLE n 1.089 0.0100 0.981 0.0178 -KA8 N23 H18 SINGLE n 1.036 0.0160 0.887 0.0200 -KA8 C4 H20 SINGLE n 1.082 0.0130 0.949 0.0126 -KA8 C6 H21 SINGLE n 1.082 0.0130 0.949 0.0126 -KA8 N17 H22 SINGLE n 1.016 0.0100 0.895 0.0200 -KA8 N27 H23 SINGLE n 1.036 0.0160 0.888 0.0200 -KA8 N27 H24 SINGLE n 1.036 0.0160 0.888 0.0200 +KA8 C21 C22 SINGLE n 1.516 0.0200 1.516 0.0200 +KA8 C21 F24 SINGLE n 1.377 0.0200 1.377 0.0200 +KA8 C20 C21 SINGLE n 1.525 0.0200 1.525 0.0200 +KA8 C22 N23 SINGLE n 1.468 0.0164 1.468 0.0164 +KA8 C19 C20 SINGLE n 1.534 0.0200 1.534 0.0200 +KA8 C19 N23 SINGLE n 1.470 0.0180 1.470 0.0180 +KA8 C19 C18 SINGLE n 1.516 0.0100 1.516 0.0100 +KA8 N17 C18 SINGLE n 1.339 0.0117 1.339 0.0117 +KA8 C18 O25 DOUBLE n 1.233 0.0100 1.233 0.0100 +KA8 C15 N17 SINGLE n 1.462 0.0124 1.462 0.0124 +KA8 C9 C10 DOUBLE y 1.385 0.0100 1.385 0.0100 +KA8 C10 C11 SINGLE y 1.390 0.0116 1.390 0.0116 +KA8 C8 C9 SINGLE y 1.393 0.0121 1.393 0.0121 +KA8 C3 C4 SINGLE y 1.381 0.0100 1.381 0.0100 +KA8 C4 C5 DOUBLE y 1.394 0.0100 1.394 0.0100 +KA8 C15 C16 SINGLE n 1.538 0.0113 1.538 0.0113 +KA8 C16 N27 SINGLE n 1.461 0.0200 1.461 0.0200 +KA8 C2 C3 DOUBLE y 1.388 0.0115 1.388 0.0115 +KA8 C14 C15 SINGLE n 1.534 0.0108 1.534 0.0108 +KA8 C11 C14 SINGLE n 1.523 0.0100 1.523 0.0100 +KA8 C11 C12 DOUBLE y 1.390 0.0116 1.390 0.0116 +KA8 C8 C5 SINGLE n 1.486 0.0108 1.486 0.0108 +KA8 C8 C13 DOUBLE y 1.393 0.0121 1.393 0.0121 +KA8 C5 C6 SINGLE y 1.394 0.0100 1.394 0.0100 +KA8 C1 C2 SINGLE n 1.440 0.0107 1.440 0.0107 +KA8 C2 C7 SINGLE y 1.388 0.0115 1.388 0.0115 +KA8 C1 N26 TRIPLE n 1.143 0.0104 1.143 0.0104 +KA8 C12 C13 SINGLE y 1.385 0.0100 1.385 0.0100 +KA8 C7 C6 DOUBLE y 1.381 0.0100 1.381 0.0100 +KA8 C3 H1 SINGLE n 1.085 0.0150 0.943 0.0163 +KA8 C7 H2 SINGLE n 1.085 0.0150 0.943 0.0163 +KA8 C9 H3 SINGLE n 1.085 0.0150 0.944 0.0150 +KA8 C10 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +KA8 C12 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +KA8 C13 H6 SINGLE n 1.085 0.0150 0.944 0.0150 +KA8 C14 H7 SINGLE n 1.092 0.0100 0.983 0.0163 +KA8 C14 H8 SINGLE n 1.092 0.0100 0.983 0.0163 +KA8 C15 H9 SINGLE n 1.092 0.0100 0.981 0.0200 +KA8 C16 H10 SINGLE n 1.092 0.0100 0.981 0.0171 +KA8 C16 H11 SINGLE n 1.092 0.0100 0.981 0.0171 +KA8 C19 H12 SINGLE n 1.092 0.0100 0.988 0.0130 +KA8 C20 H13 SINGLE n 1.092 0.0100 0.982 0.0155 +KA8 C20 H14 SINGLE n 1.092 0.0100 0.982 0.0155 +KA8 C21 H15 SINGLE n 1.092 0.0100 0.986 0.0115 +KA8 C22 H16 SINGLE n 1.092 0.0100 0.982 0.0200 +KA8 C22 H17 SINGLE n 1.092 0.0100 0.982 0.0200 +KA8 N23 H18 SINGLE n 1.018 0.0520 0.895 0.0200 +KA8 C4 H20 SINGLE n 1.085 0.0150 0.948 0.0146 +KA8 C6 H21 SINGLE n 1.085 0.0150 0.948 0.0146 +KA8 N17 H22 SINGLE n 1.013 0.0120 0.896 0.0200 +KA8 N27 H23 SINGLE n 1.018 0.0520 0.881 0.0200 +KA8 N27 H24 SINGLE n 1.018 0.0520 0.881 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -140,97 +196,98 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KA8 C2 C1 N26 177.968 1.50 -KA8 C3 C2 C1 119.997 1.50 -KA8 C3 C2 C7 120.007 1.50 -KA8 C1 C2 C7 119.997 1.50 -KA8 C4 C3 C2 119.849 1.50 -KA8 C4 C3 H1 119.770 1.50 -KA8 C2 C3 H1 120.380 1.50 -KA8 C2 C7 C6 119.849 1.50 -KA8 C2 C7 H2 120.380 1.50 -KA8 C6 C7 H2 119.770 1.50 -KA8 C9 C8 C5 121.213 1.50 -KA8 C9 C8 C13 117.575 1.50 -KA8 C5 C8 C13 121.213 1.50 -KA8 C10 C9 C8 121.077 1.50 -KA8 C10 C9 H3 119.454 1.50 -KA8 C8 C9 H3 119.469 1.50 -KA8 C9 C10 C11 121.286 1.50 -KA8 C9 C10 H4 119.389 1.50 -KA8 C11 C10 H4 119.324 1.50 -KA8 C10 C11 C14 121.150 1.50 -KA8 C10 C11 C12 117.699 1.50 -KA8 C14 C11 C12 121.150 1.50 -KA8 C11 C12 C13 121.286 1.50 -KA8 C11 C12 H5 119.324 1.50 -KA8 C13 C12 H5 119.389 1.50 -KA8 C8 C13 C12 121.077 1.50 -KA8 C8 C13 H6 119.469 1.50 -KA8 C12 C13 H6 119.454 1.50 -KA8 C15 C14 C11 113.565 1.50 -KA8 C15 C14 H7 108.928 1.50 -KA8 C15 C14 H8 108.928 1.50 -KA8 C11 C14 H7 108.862 1.50 -KA8 C11 C14 H8 108.862 1.50 -KA8 H7 C14 H8 107.782 1.50 -KA8 N17 C15 C16 110.258 1.50 -KA8 N17 C15 C14 109.721 1.50 -KA8 N17 C15 H9 108.116 1.50 -KA8 C16 C15 C14 111.291 1.60 -KA8 C16 C15 H9 108.031 1.50 -KA8 C14 C15 H9 107.624 1.50 -KA8 C15 C16 N27 111.883 2.59 -KA8 C15 C16 H10 109.041 1.50 -KA8 C15 C16 H11 109.041 1.50 -KA8 N27 C16 H10 108.870 1.50 -KA8 N27 C16 H11 108.870 1.50 -KA8 H10 C16 H11 107.873 1.50 -KA8 C20 C19 N23 103.430 2.23 -KA8 C20 C19 C18 111.469 1.50 -KA8 C20 C19 H12 110.393 1.50 -KA8 N23 C19 C18 111.420 2.45 -KA8 N23 C19 H12 109.296 1.50 -KA8 C18 C19 H12 109.935 1.50 -KA8 C21 C20 C19 103.843 1.50 -KA8 C21 C20 H13 110.819 1.50 -KA8 C21 C20 H14 110.819 1.50 -KA8 C19 C20 H13 110.853 1.50 -KA8 C19 C20 H14 110.853 1.50 -KA8 H13 C20 H14 108.877 1.50 -KA8 C22 C21 F24 111.374 2.09 -KA8 C22 C21 C20 104.174 2.12 -KA8 C22 C21 H15 110.859 1.50 -KA8 F24 C21 C20 109.888 1.96 -KA8 F24 C21 H15 111.335 1.50 -KA8 C20 C21 H15 110.819 1.50 -KA8 C21 C22 N23 106.098 1.50 -KA8 C21 C22 H16 111.088 1.50 -KA8 C21 C22 H17 111.088 1.50 -KA8 N23 C22 H16 110.393 1.50 -KA8 N23 C22 H17 110.393 1.50 -KA8 H16 C22 H17 109.055 1.50 -KA8 C22 N23 C19 109.056 3.00 -KA8 C22 N23 H18 107.738 2.27 -KA8 C19 N23 H18 109.307 3.00 -KA8 C3 C4 C5 121.265 1.50 -KA8 C3 C4 H20 119.360 1.50 -KA8 C5 C4 H20 119.375 1.50 -KA8 C4 C5 C8 121.118 1.50 -KA8 C4 C5 C6 117.764 1.50 -KA8 C8 C5 C6 121.118 1.50 -KA8 C5 C6 C7 121.265 1.50 -KA8 C5 C6 H21 119.375 1.50 -KA8 C7 C6 H21 119.360 1.50 -KA8 C18 N17 C15 123.065 1.50 -KA8 C18 N17 H22 118.377 2.92 -KA8 C15 N17 H22 118.558 1.99 -KA8 C19 C18 N17 115.549 1.64 -KA8 C19 C18 O25 121.201 1.50 -KA8 N17 C18 O25 123.269 1.50 -KA8 C16 N27 H23 109.962 3.00 -KA8 C16 N27 H24 109.962 3.00 -KA8 H23 N27 H24 107.243 3.00 +KA8 C2 C1 N26 180.000 3.00 +KA8 C3 C2 C1 119.979 1.50 +KA8 C3 C2 C7 120.042 1.50 +KA8 C1 C2 C7 119.979 1.50 +KA8 C4 C3 C2 119.806 1.50 +KA8 C4 C3 H1 119.824 1.50 +KA8 C2 C3 H1 120.370 1.50 +KA8 C2 C7 C6 119.806 1.50 +KA8 C2 C7 H2 120.370 1.50 +KA8 C6 C7 H2 119.824 1.50 +KA8 C9 C8 C5 121.177 1.50 +KA8 C9 C8 C13 117.647 1.50 +KA8 C5 C8 C13 121.177 1.50 +KA8 C10 C9 C8 121.056 1.50 +KA8 C10 C9 H3 119.461 1.50 +KA8 C8 C9 H3 119.484 1.50 +KA8 C9 C10 C11 121.222 1.50 +KA8 C9 C10 H4 119.430 1.50 +KA8 C11 C10 H4 119.348 1.50 +KA8 C10 C11 C14 121.101 1.50 +KA8 C10 C11 C12 117.798 1.50 +KA8 C14 C11 C12 121.101 1.50 +KA8 C11 C12 C13 121.222 1.50 +KA8 C11 C12 H5 119.348 1.50 +KA8 C13 C12 H5 119.430 1.50 +KA8 C8 C13 C12 121.056 1.50 +KA8 C8 C13 H6 119.484 1.50 +KA8 C12 C13 H6 119.461 1.50 +KA8 C15 C14 C11 114.415 2.45 +KA8 C15 C14 H7 108.673 1.50 +KA8 C15 C14 H8 108.673 1.50 +KA8 C11 C14 H7 108.859 1.50 +KA8 C11 C14 H8 108.859 1.50 +KA8 H7 C14 H8 107.843 2.16 +KA8 N17 C15 C16 110.529 1.50 +KA8 N17 C15 C14 109.973 1.50 +KA8 N17 C15 H9 108.192 1.50 +KA8 C16 C15 C14 110.668 3.00 +KA8 C16 C15 H9 108.190 1.50 +KA8 C14 C15 H9 108.253 1.50 +KA8 C15 C16 N27 111.845 3.00 +KA8 C15 C16 H10 108.933 1.50 +KA8 C15 C16 H11 108.933 1.50 +KA8 N27 C16 H10 109.260 1.50 +KA8 N27 C16 H11 109.260 1.50 +KA8 H10 C16 H11 108.003 1.50 +KA8 C20 C19 N23 105.617 2.85 +KA8 C20 C19 C18 111.432 2.43 +KA8 C20 C19 H12 110.096 2.79 +KA8 N23 C19 C18 112.226 1.50 +KA8 N23 C19 H12 109.422 1.50 +KA8 C18 C19 H12 106.059 1.50 +KA8 C21 C20 C19 104.070 3.00 +KA8 C21 C20 H13 110.124 1.50 +KA8 C21 C20 H14 110.124 1.50 +KA8 C19 C20 H13 110.926 1.50 +KA8 C19 C20 H14 110.926 1.50 +KA8 H13 C20 H14 108.849 1.50 +KA8 C22 C21 F24 109.503 3.00 +KA8 C22 C21 C20 105.434 1.93 +KA8 C22 C21 H15 111.106 1.50 +KA8 F24 C21 C20 108.782 2.89 +KA8 F24 C21 H15 111.616 3.00 +KA8 C20 C21 H15 112.128 3.00 +KA8 C21 C22 N23 105.956 3.00 +KA8 C21 C22 H16 111.349 1.50 +KA8 C21 C22 H17 111.349 1.50 +KA8 N23 C22 H16 110.448 1.50 +KA8 N23 C22 H17 110.448 1.50 +KA8 H16 C22 H17 109.026 1.64 +KA8 C22 N23 C19 108.354 3.00 +KA8 C22 N23 H18 109.264 3.00 +KA8 C19 N23 H18 112.478 3.00 +KA8 C3 C4 C5 121.252 1.50 +KA8 C3 C4 H20 119.363 1.50 +KA8 C5 C4 H20 119.386 1.50 +KA8 C4 C5 C8 121.079 1.50 +KA8 C4 C5 C6 117.843 1.50 +KA8 C8 C5 C6 121.079 1.50 +KA8 C5 C6 C7 121.252 1.50 +KA8 C5 C6 H21 119.386 1.50 +KA8 C7 C6 H21 119.363 1.50 +KA8 C18 N17 C15 123.692 1.73 +KA8 C18 N17 H22 118.951 3.00 +KA8 C15 N17 H22 117.357 3.00 +KA8 C19 C18 N17 116.105 3.00 +KA8 C19 C18 O25 120.704 1.50 +KA8 N17 C18 O25 123.191 1.50 +KA8 C16 N27 H23 110.896 3.00 +KA8 C16 N27 H24 110.896 3.00 +KA8 H23 N27 H24 108.079 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -241,32 +298,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KA8 other_tor_1 N26 C1 C2 C3 90.000 10.0 1 -KA8 sp3_sp3_55 C11 C14 C15 N17 180.000 10.0 3 -KA8 sp3_sp3_40 N17 C15 C16 N27 180.000 10.0 3 -KA8 sp2_sp3_7 C18 N17 C15 C16 0.000 10.0 6 -KA8 sp3_sp3_49 C15 C16 N27 H23 180.000 10.0 3 -KA8 sp3_sp3_4 C18 C19 C20 C21 -60.000 10.0 3 -KA8 sp3_sp3_36 C18 C19 N23 C22 60.000 10.0 3 -KA8 sp2_sp3_1 N17 C18 C19 C20 0.000 10.0 6 -KA8 sp3_sp3_11 C19 C20 C21 F24 60.000 10.0 3 -KA8 sp3_sp3_22 F24 C21 C22 N23 -60.000 10.0 3 -KA8 sp3_sp3_28 C21 C22 N23 C19 -60.000 10.0 3 -KA8 const_30 C3 C4 C5 C8 180.000 10.0 2 -KA8 const_23 C1 C2 C3 C4 180.000 10.0 2 -KA8 const_47 C1 C2 C7 C6 180.000 10.0 2 -KA8 const_33 C4 C5 C6 C7 0.000 10.0 2 -KA8 sp2_sp2_3 O25 C18 N17 C15 0.000 5.0 2 -KA8 const_25 C2 C3 C4 C5 0.000 10.0 2 -KA8 const_37 C5 C6 C7 C2 0.000 10.0 2 -KA8 sp2_sp2_5 C4 C5 C8 C9 180.000 5.0 2 -KA8 const_sp2_sp2_3 C5 C8 C9 C10 180.000 5.0 2 -KA8 const_41 C12 C13 C8 C9 0.000 10.0 2 -KA8 const_sp2_sp2_5 C11 C10 C9 C8 0.000 5.0 2 -KA8 const_10 C9 C10 C11 C14 180.000 10.0 2 -KA8 sp2_sp3_14 C10 C11 C14 C15 -90.000 10.0 6 -KA8 const_15 C14 C11 C12 C13 180.000 10.0 2 -KA8 const_17 C11 C12 C13 C8 0.000 10.0 2 +KA8 sp3_sp3_1 C11 C14 C15 N17 180.000 10.0 3 +KA8 sp3_sp3_2 N17 C15 C16 N27 180.000 10.0 3 +KA8 sp2_sp3_1 C18 N17 C15 C16 0.000 20.0 6 +KA8 sp3_sp3_3 C15 C16 N27 H23 180.000 10.0 3 +KA8 sp3_sp3_4 C18 C19 C20 C21 -60.000 10.0 3 +KA8 sp3_sp3_5 C18 C19 N23 C22 60.000 10.0 3 +KA8 sp2_sp3_2 N17 C18 C19 C20 0.000 20.0 6 +KA8 sp3_sp3_6 C19 C20 C21 F24 60.000 10.0 3 +KA8 sp3_sp3_7 F24 C21 C22 N23 -60.000 10.0 3 +KA8 sp3_sp3_8 C21 C22 N23 C19 -60.000 10.0 3 +KA8 const_0 C3 C4 C5 C8 180.000 0.0 1 +KA8 const_1 C1 C2 C3 C4 180.000 0.0 1 +KA8 const_2 C1 C2 C7 C6 180.000 0.0 1 +KA8 const_3 C4 C5 C6 C7 0.000 0.0 1 +KA8 sp2_sp2_1 O25 C18 N17 C15 0.000 5.0 2 +KA8 const_4 C2 C3 C4 C5 0.000 0.0 1 +KA8 const_5 C5 C6 C7 C2 0.000 0.0 1 +KA8 sp2_sp2_2 C4 C5 C8 C9 180.000 5.0 2 +KA8 const_6 C5 C8 C9 C10 180.000 0.0 1 +KA8 const_7 C12 C13 C8 C9 0.000 0.0 1 +KA8 const_8 C11 C10 C9 C8 0.000 0.0 1 +KA8 const_9 C9 C10 C11 C14 180.000 0.0 1 +KA8 sp2_sp3_3 C10 C11 C14 C15 -90.000 20.0 6 +KA8 const_10 C14 C11 C12 C13 180.000 0.0 1 +KA8 const_11 C11 C12 C13 C8 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -275,65 +332,91 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -KA8 chir_1 C15 N17 C16 C14 positive -KA8 chir_2 C19 N23 C18 C20 positive -KA8 chir_3 C21 F24 C22 C20 positive -KA8 chir_4 N23 C19 C22 H18 both +KA8 chir_1 C15 N17 C16 C14 positive +KA8 chir_2 C19 N23 C18 C20 positive +KA8 chir_3 C21 F24 C22 C20 positive +KA8 chir_4 N23 C19 C22 H18 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -KA8 plan-1 C1 0.020 -KA8 plan-1 C2 0.020 -KA8 plan-1 C3 0.020 -KA8 plan-1 C4 0.020 -KA8 plan-1 C5 0.020 -KA8 plan-1 C6 0.020 -KA8 plan-1 C7 0.020 -KA8 plan-1 C8 0.020 -KA8 plan-1 H1 0.020 -KA8 plan-1 H2 0.020 -KA8 plan-1 H20 0.020 -KA8 plan-1 H21 0.020 -KA8 plan-2 C10 0.020 -KA8 plan-2 C11 0.020 -KA8 plan-2 C12 0.020 -KA8 plan-2 C13 0.020 -KA8 plan-2 C14 0.020 -KA8 plan-2 C5 0.020 -KA8 plan-2 C8 0.020 -KA8 plan-2 C9 0.020 -KA8 plan-2 H3 0.020 -KA8 plan-2 H4 0.020 -KA8 plan-2 H5 0.020 -KA8 plan-2 H6 0.020 -KA8 plan-3 C15 0.020 -KA8 plan-3 C18 0.020 -KA8 plan-3 H22 0.020 -KA8 plan-3 N17 0.020 -KA8 plan-4 C18 0.020 -KA8 plan-4 C19 0.020 -KA8 plan-4 N17 0.020 -KA8 plan-4 O25 0.020 +KA8 plan-1 C1 0.020 +KA8 plan-1 C2 0.020 +KA8 plan-1 C3 0.020 +KA8 plan-1 C4 0.020 +KA8 plan-1 C5 0.020 +KA8 plan-1 C6 0.020 +KA8 plan-1 C7 0.020 +KA8 plan-1 C8 0.020 +KA8 plan-1 H1 0.020 +KA8 plan-1 H2 0.020 +KA8 plan-1 H20 0.020 +KA8 plan-1 H21 0.020 +KA8 plan-2 C10 0.020 +KA8 plan-2 C11 0.020 +KA8 plan-2 C12 0.020 +KA8 plan-2 C13 0.020 +KA8 plan-2 C14 0.020 +KA8 plan-2 C5 0.020 +KA8 plan-2 C8 0.020 +KA8 plan-2 C9 0.020 +KA8 plan-2 H3 0.020 +KA8 plan-2 H4 0.020 +KA8 plan-2 H5 0.020 +KA8 plan-2 H6 0.020 +KA8 plan-3 C15 0.020 +KA8 plan-3 C18 0.020 +KA8 plan-3 H22 0.020 +KA8 plan-3 N17 0.020 +KA8 plan-4 C18 0.020 +KA8 plan-4 C19 0.020 +KA8 plan-4 N17 0.020 +KA8 plan-4 O25 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KA8 ring-1 C19 NO +KA8 ring-1 C20 NO +KA8 ring-1 C21 NO +KA8 ring-1 C22 NO +KA8 ring-1 N23 NO +KA8 ring-2 C2 YES +KA8 ring-2 C3 YES +KA8 ring-2 C7 YES +KA8 ring-2 C4 YES +KA8 ring-2 C5 YES +KA8 ring-2 C6 YES +KA8 ring-3 C8 YES +KA8 ring-3 C9 YES +KA8 ring-3 C10 YES +KA8 ring-3 C11 YES +KA8 ring-3 C12 YES +KA8 ring-3 C13 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -KA8 InChI InChI 1.03 InChI=1S/C21H23FN4O/c22-18-10-20(25-13-18)21(27)26-19(12-24)9-14-1-5-16(6-2-14)17-7-3-15(11-23)4-8-17/h1-8,18-20,25H,9-10,12-13,24H2,(H,26,27)/t18-,19-,20-/m0/s1 -KA8 InChIKey InChI 1.03 RGWNXQWTRNJRSW-UFYCRDLUSA-N -KA8 SMILES_CANONICAL CACTVS 3.385 NC[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C@@H]3C[C@H](F)CN3 -KA8 SMILES CACTVS 3.385 NC[CH](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[CH]3C[CH](F)CN3 -KA8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(ccc1C[C@@H](CN)NC(=O)[C@@H]2C[C@@H](CN2)F)c3ccc(cc3)C#N -KA8 SMILES "OpenEye OEToolkits" 2.0.7 c1cc(ccc1CC(CN)NC(=O)C2CC(CN2)F)c3ccc(cc3)C#N +KA8 InChI InChI 1.03 "InChI=1S/C21H23FN4O/c22-18-10-20(25-13-18)21(27)26-19(12-24)9-14-1-5-16(6-2-14)17-7-3-15(11-23)4-8-17/h1-8,18-20,25H,9-10,12-13,24H2,(H,26,27)/t18-,19-,20-/m0/s1" +KA8 InChIKey InChI 1.03 RGWNXQWTRNJRSW-UFYCRDLUSA-N +KA8 SMILES_CANONICAL CACTVS 3.385 "NC[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C@@H]3C[C@H](F)CN3" +KA8 SMILES CACTVS 3.385 "NC[CH](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[CH]3C[CH](F)CN3" +KA8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C[C@@H](CN)NC(=O)[C@@H]2C[C@@H](CN2)F)c3ccc(cc3)C#N" +KA8 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CC(CN)NC(=O)C2CC(CN2)F)c3ccc(cc3)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KA8 acedrg 243 "dictionary generator" -KA8 acedrg_database 11 "data source" -KA8 rdkit 2017.03.2 "Chemoinformatics tool" -KA8 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KA8 acedrg 326 "dictionary generator" +KA8 acedrg_database 12 "data source" +KA8 rdkit 2023.03.3 "Chemoinformatics tool" +KA8 servalcat 0.4.120 'optimization tool' diff --git a/k/KAQ.cif b/k/KAQ.cif index 5e375cfa2..58959fd1c 100644 --- a/k/KAQ.cif +++ b/k/KAQ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,139 +7,200 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -KAQ KAQ (2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-methylsulfanyl-pyrrolidine-2-carboxamide NON-POLYMER 54 28 . -# +KAQ KAQ "(2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-methylsulfanyl-pyrrolidine-2-carboxamide" NON-POLYMER 54 28 . + data_comp_KAQ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KAQ C1 C CSP 0 -30.158 -6.608 -35.238 -KAQ C2 C CH2 0 -25.735 -18.027 -35.956 -KAQ C3 C CR16 0 -29.401 -8.640 -36.384 -KAQ C7 C CR16 0 -29.102 -13.039 -35.984 -KAQ C8 C CR16 0 -27.573 -12.553 -34.219 -KAQ C9 C CR16 0 -28.706 -14.369 -35.957 -KAQ C10 C CR16 0 -27.181 -13.885 -34.197 -KAQ C11 C CR6 0 -29.752 -7.990 -35.207 -KAQ C12 C CR6 0 -28.963 -10.678 -35.145 -KAQ C13 C CR6 0 -28.543 -12.103 -35.114 -KAQ C14 C CR6 0 -27.744 -14.817 -35.060 -KAQ C15 C C 0 -25.194 -14.696 -37.250 -KAQ C16 C CH2 0 -24.137 -13.388 -39.176 -KAQ C19 C CH1 0 -24.670 -12.235 -40.015 -KAQ C20 C CH3 0 -24.315 -9.708 -41.218 -KAQ C21 C CH2 0 -27.309 -16.266 -35.041 -KAQ C22 C CH1 0 -25.962 -16.530 -35.741 -KAQ N23 N NSP 0 -30.474 -5.506 -35.338 -KAQ N25 N NT1 0 -26.339 -12.891 -38.487 -KAQ N26 N NH1 0 -25.901 -15.818 -37.032 -KAQ C4 C CR16 0 -29.711 -8.676 -33.999 -KAQ C5 C CR16 0 -29.012 -9.968 -36.347 -KAQ C6 C CR16 0 -29.320 -10.004 -33.974 -KAQ C17 C CH2 0 -25.815 -11.700 -39.173 -KAQ C18 C CH1 0 -25.413 -14.026 -38.607 -KAQ N24 N NT2 0 -25.669 -18.766 -34.694 -KAQ O27 O O 0 -24.460 -14.184 -36.403 -KAQ S28 S S2 0 -23.405 -10.974 -40.326 -KAQ H1 H H 0 -24.898 -18.159 -36.447 -KAQ H2 H H 0 -26.466 -18.388 -36.499 -KAQ H3 H H 0 -29.426 -8.183 -37.206 -KAQ H4 H H 0 -29.760 -12.763 -36.601 -KAQ H5 H H 0 -27.176 -11.943 -33.619 -KAQ H6 H H 0 -29.100 -14.981 -36.555 -KAQ H7 H H 0 -26.523 -14.164 -33.581 -KAQ H8 H H 0 -23.641 -14.028 -39.731 -KAQ H9 H H 0 -23.548 -13.059 -38.466 -KAQ H10 H H 0 -25.003 -12.587 -40.876 -KAQ H11 H H 0 -23.711 -9.000 -41.478 -KAQ H12 H H 0 -25.007 -9.347 -40.650 -KAQ H13 H H 0 -24.715 -10.095 -42.008 -KAQ H14 H H 0 -28.002 -16.809 -35.474 -KAQ H15 H H 0 -27.242 -16.561 -34.107 -KAQ H16 H H 0 -25.244 -16.195 -35.151 -KAQ H17 H H 0 -27.112 -13.103 -38.866 -KAQ H19 H H 0 -26.370 -16.166 -37.710 -KAQ H20 H H 0 -29.947 -8.244 -33.197 -KAQ H21 H H 0 -28.773 -10.405 -37.155 -KAQ H22 H H 0 -29.294 -10.466 -33.146 -KAQ H23 H H 0 -26.509 -11.294 -39.735 -KAQ H24 H H 0 -25.499 -11.039 -38.521 -KAQ H25 H H 0 -25.783 -14.678 -39.254 -KAQ H26 H H 0 -25.472 -19.617 -34.851 -KAQ H27 H H 0 -25.023 -18.436 -34.182 +KAQ C1 C1 C CSP 0 -30.144 -6.579 -35.260 +KAQ C2 C2 C CH2 0 -25.627 -18.109 -35.918 +KAQ C3 C3 C CR16 0 -29.940 -8.769 -36.336 +KAQ C7 C4 C CR16 0 -29.060 -13.067 -36.037 +KAQ C8 C5 C CR16 0 -27.569 -12.600 -34.245 +KAQ C9 C6 C CR16 0 -28.672 -14.396 -36.007 +KAQ C10 C7 C CR16 0 -27.184 -13.931 -34.223 +KAQ C11 C8 C CR6 0 -29.744 -7.962 -35.229 +KAQ C12 C9 C CR6 0 -28.947 -10.668 -35.175 +KAQ C13 C10 C CR6 0 -28.545 -12.121 -35.135 +KAQ C14 C11 C CR6 0 -27.728 -14.858 -35.101 +KAQ C15 C12 C C 0 -25.109 -14.730 -37.199 +KAQ C16 C13 C CH2 0 -24.097 -13.355 -39.155 +KAQ C19 C14 C CH1 0 -24.663 -12.153 -39.904 +KAQ C20 C15 C CH3 0 -24.060 -9.966 -41.597 +KAQ C21 C16 C CH2 0 -27.288 -16.320 -35.089 +KAQ C22 C17 C CH1 0 -25.911 -16.603 -35.722 +KAQ N23 N1 N NSP 0 -30.461 -5.481 -35.284 +KAQ N25 N2 N N31 0 -26.304 -12.887 -38.354 +KAQ N26 N3 N NH1 0 -25.790 -15.883 -37.002 +KAQ C4 C18 C CR16 0 -29.161 -8.494 -34.093 +KAQ C5 C19 C CR16 0 -29.562 -10.097 -36.298 +KAQ C6 C20 C CR16 0 -28.783 -9.822 -34.068 +KAQ C17 C21 C CH2 0 -25.786 -11.671 -38.999 +KAQ C18 C22 C CH1 0 -25.348 -13.997 -38.513 +KAQ N24 N4 N N32 0 -25.294 -18.803 -34.670 +KAQ O27 O1 O O 0 -24.387 -14.218 -36.335 +KAQ S28 S1 S S2 0 -23.411 -10.864 -40.184 +KAQ H1 H1 H H 0 -24.879 -18.208 -36.545 +KAQ H2 H2 H H 0 -26.413 -18.536 -36.323 +KAQ H3 H3 H H 0 -30.336 -8.418 -37.117 +KAQ H4 H4 H H 0 -29.717 -12.809 -36.660 +KAQ H5 H5 H H 0 -27.171 -12.011 -33.627 +KAQ H6 H6 H H 0 -29.059 -15.003 -36.619 +KAQ H7 H7 H H 0 -26.534 -14.213 -33.600 +KAQ H8 H8 H H 0 -23.450 -13.077 -38.474 +KAQ H9 H9 H H 0 -23.660 -13.982 -39.769 +KAQ H10 H10 H H 0 -25.016 -12.453 -40.780 +KAQ H11 H11 H H 0 -23.454 -9.238 -41.827 +KAQ H12 H12 H H 0 -24.937 -9.601 -41.376 +KAQ H13 H13 H H 0 -24.143 -10.572 -42.357 +KAQ H14 H14 H H 0 -27.269 -16.633 -34.158 +KAQ H15 H15 H H 0 -27.967 -16.857 -35.560 +KAQ H16 H16 H H 0 -25.229 -16.257 -35.109 +KAQ H17 H17 H H 0 -27.108 -13.081 -38.699 +KAQ H19 H19 H H 0 -26.228 -16.268 -37.690 +KAQ H20 H20 H H 0 -29.024 -7.954 -33.332 +KAQ H21 H21 H H 0 -29.697 -10.620 -37.075 +KAQ H22 H22 H H 0 -28.388 -10.158 -33.277 +KAQ H23 H23 H H 0 -26.495 -11.232 -39.521 +KAQ H24 H24 H H 0 -25.450 -11.041 -38.323 +KAQ H25 H25 H H 0 -25.721 -14.660 -39.143 +KAQ H26 H26 H H 0 -25.237 -19.672 -34.806 +KAQ H27 H27 H H 0 -24.515 -18.537 -34.349 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KAQ C1 C(C[6a]C[6a]2)(N) +KAQ C2 C(CCHN)(NHH)(H)2 +KAQ C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KAQ C7 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +KAQ C8 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +KAQ C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KAQ C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KAQ C11 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +KAQ C12 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +KAQ C13 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +KAQ C14 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +KAQ C15 C(C[5]C[5]N[5]H)(NCH)(O) +KAQ C16 C[5](C[5]C[5]HS)(C[5]N[5]CH)(H)2{3|H<1>} +KAQ C19 C[5](C[5]C[5]HH)(C[5]N[5]HH)(SC)(H){1|C<3>,2|H<1>} +KAQ C20 C(SC[5])(H)3 +KAQ C21 C(C[6a]C[6a]2)(CCHN)(H)2 +KAQ C22 C(CC[6a]HH)(CHHN)(NCH)(H) +KAQ N23 N(CC[6a]) +KAQ N25 N[5](C[5]C[5]CH)(C[5]C[5]HH)(H){1|S<2>,3|H<1>} +KAQ N26 N(CC[5]O)(CCCH)(H) +KAQ C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KAQ C5 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +KAQ C6 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +KAQ C17 C[5](C[5]C[5]HS)(N[5]C[5]H)(H)2{1|C<3>,3|H<1>} +KAQ C18 C[5](C[5]C[5]HH)(N[5]C[5]H)(CNO)(H){1|S<2>,3|H<1>} +KAQ N24 N(CCHH)(H)2 +KAQ O27 O(CC[5]N) +KAQ S28 S(C[5]C[5]2H)(CH3) +KAQ H1 H(CCHN) +KAQ H2 H(CCHN) +KAQ H3 H(C[6a]C[6a]2) +KAQ H4 H(C[6a]C[6a]2) +KAQ H5 H(C[6a]C[6a]2) +KAQ H6 H(C[6a]C[6a]2) +KAQ H7 H(C[6a]C[6a]2) +KAQ H8 H(C[5]C[5]2H) +KAQ H9 H(C[5]C[5]2H) +KAQ H10 H(C[5]C[5]2S) +KAQ H11 H(CHHS) +KAQ H12 H(CHHS) +KAQ H13 H(CHHS) +KAQ H14 H(CC[6a]CH) +KAQ H15 H(CC[6a]CH) +KAQ H16 H(CCCN) +KAQ H17 H(N[5]C[5]2) +KAQ H19 H(NCC) +KAQ H20 H(C[6a]C[6a]2) +KAQ H21 H(C[6a]C[6a]2) +KAQ H22 H(C[6a]C[6a]2) +KAQ H23 H(C[5]C[5]N[5]H) +KAQ H24 H(C[5]C[5]N[5]H) +KAQ H25 H(C[5]C[5]N[5]C) +KAQ H26 H(NCH) +KAQ H27 H(NCH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KAQ C20 S28 SINGLE n 1.796 0.0157 1.796 0.0157 -KAQ C19 S28 SINGLE n 1.812 0.0100 1.812 0.0100 -KAQ C19 C17 SINGLE n 1.519 0.0166 1.519 0.0166 -KAQ C16 C19 SINGLE n 1.523 0.0107 1.523 0.0107 -KAQ N25 C17 SINGLE n 1.468 0.0152 1.468 0.0152 -KAQ C16 C18 SINGLE n 1.534 0.0126 1.534 0.0126 -KAQ N25 C18 SINGLE n 1.468 0.0148 1.468 0.0148 -KAQ C15 C18 SINGLE n 1.523 0.0117 1.523 0.0117 -KAQ C15 N26 SINGLE n 1.337 0.0100 1.337 0.0100 -KAQ C15 O27 DOUBLE n 1.231 0.0100 1.231 0.0100 -KAQ C22 N26 SINGLE n 1.470 0.0100 1.470 0.0100 -KAQ C7 C9 DOUBLE y 1.385 0.0100 1.385 0.0100 -KAQ C9 C14 SINGLE y 1.385 0.0110 1.385 0.0110 -KAQ C2 C22 SINGLE n 1.529 0.0117 1.529 0.0117 -KAQ C2 N24 SINGLE n 1.464 0.0200 1.464 0.0200 -KAQ C7 C13 SINGLE y 1.391 0.0104 1.391 0.0104 -KAQ C21 C22 SINGLE n 1.539 0.0101 1.539 0.0101 -KAQ C3 C5 DOUBLE y 1.381 0.0100 1.381 0.0100 -KAQ C12 C5 SINGLE y 1.393 0.0100 1.393 0.0100 -KAQ C3 C11 SINGLE y 1.386 0.0109 1.386 0.0109 -KAQ C14 C21 SINGLE n 1.512 0.0103 1.512 0.0103 -KAQ C10 C14 DOUBLE y 1.385 0.0110 1.385 0.0110 -KAQ C12 C13 SINGLE n 1.486 0.0100 1.486 0.0100 -KAQ C8 C13 DOUBLE y 1.391 0.0104 1.391 0.0104 -KAQ C12 C6 DOUBLE y 1.393 0.0100 1.393 0.0100 -KAQ C1 C11 SINGLE n 1.441 0.0112 1.441 0.0112 -KAQ C11 C4 DOUBLE y 1.386 0.0109 1.386 0.0109 -KAQ C1 N23 TRIPLE n 1.149 0.0200 1.149 0.0200 -KAQ C8 C10 SINGLE y 1.385 0.0100 1.385 0.0100 -KAQ C4 C6 SINGLE y 1.381 0.0100 1.381 0.0100 -KAQ C2 H1 SINGLE n 1.089 0.0100 0.980 0.0143 -KAQ C2 H2 SINGLE n 1.089 0.0100 0.980 0.0143 -KAQ C3 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -KAQ C7 H4 SINGLE n 1.082 0.0130 0.943 0.0170 -KAQ C8 H5 SINGLE n 1.082 0.0130 0.943 0.0170 -KAQ C9 H6 SINGLE n 1.082 0.0130 0.943 0.0173 -KAQ C10 H7 SINGLE n 1.082 0.0130 0.943 0.0173 -KAQ C16 H8 SINGLE n 1.089 0.0100 0.981 0.0186 -KAQ C16 H9 SINGLE n 1.089 0.0100 0.981 0.0186 -KAQ C19 H10 SINGLE n 1.089 0.0100 0.988 0.0200 -KAQ C20 H11 SINGLE n 1.089 0.0100 0.966 0.0169 -KAQ C20 H12 SINGLE n 1.089 0.0100 0.966 0.0169 -KAQ C20 H13 SINGLE n 1.089 0.0100 0.966 0.0169 -KAQ C21 H14 SINGLE n 1.089 0.0100 0.981 0.0150 -KAQ C21 H15 SINGLE n 1.089 0.0100 0.981 0.0150 -KAQ C22 H16 SINGLE n 1.089 0.0100 0.988 0.0127 -KAQ N25 H17 SINGLE n 1.036 0.0160 0.887 0.0200 -KAQ N26 H19 SINGLE n 1.016 0.0100 0.895 0.0200 -KAQ C4 H20 SINGLE n 1.082 0.0130 0.941 0.0168 -KAQ C5 H21 SINGLE n 1.082 0.0130 0.949 0.0126 -KAQ C6 H22 SINGLE n 1.082 0.0130 0.949 0.0126 -KAQ C17 H23 SINGLE n 1.089 0.0100 0.981 0.0178 -KAQ C17 H24 SINGLE n 1.089 0.0100 0.981 0.0178 -KAQ C18 H25 SINGLE n 1.089 0.0100 0.990 0.0121 -KAQ N24 H26 SINGLE n 1.036 0.0160 0.888 0.0200 -KAQ N24 H27 SINGLE n 1.036 0.0160 0.888 0.0200 +KAQ C20 S28 SINGLE n 1.794 0.0200 1.794 0.0200 +KAQ C19 S28 SINGLE n 1.818 0.0116 1.818 0.0116 +KAQ C19 C17 SINGLE n 1.520 0.0112 1.520 0.0112 +KAQ C16 C19 SINGLE n 1.525 0.0101 1.525 0.0101 +KAQ N25 C17 SINGLE n 1.469 0.0142 1.469 0.0142 +KAQ C16 C18 SINGLE n 1.533 0.0200 1.533 0.0200 +KAQ N25 C18 SINGLE n 1.470 0.0180 1.470 0.0180 +KAQ C15 C18 SINGLE n 1.516 0.0100 1.516 0.0100 +KAQ C15 N26 SINGLE n 1.339 0.0117 1.339 0.0117 +KAQ C15 O27 DOUBLE n 1.233 0.0100 1.233 0.0100 +KAQ C22 N26 SINGLE n 1.462 0.0124 1.462 0.0124 +KAQ C7 C9 DOUBLE y 1.385 0.0100 1.385 0.0100 +KAQ C9 C14 SINGLE y 1.390 0.0116 1.390 0.0116 +KAQ C2 C22 SINGLE n 1.538 0.0113 1.538 0.0113 +KAQ C2 N24 SINGLE n 1.461 0.0200 1.461 0.0200 +KAQ C7 C13 SINGLE y 1.393 0.0121 1.393 0.0121 +KAQ C21 C22 SINGLE n 1.534 0.0108 1.534 0.0108 +KAQ C3 C5 DOUBLE y 1.381 0.0100 1.381 0.0100 +KAQ C12 C5 SINGLE y 1.394 0.0100 1.394 0.0100 +KAQ C3 C11 SINGLE y 1.388 0.0115 1.388 0.0115 +KAQ C14 C21 SINGLE n 1.523 0.0100 1.523 0.0100 +KAQ C10 C14 DOUBLE y 1.390 0.0116 1.390 0.0116 +KAQ C12 C13 SINGLE n 1.486 0.0108 1.486 0.0108 +KAQ C8 C13 DOUBLE y 1.393 0.0121 1.393 0.0121 +KAQ C12 C6 DOUBLE y 1.394 0.0100 1.394 0.0100 +KAQ C1 C11 SINGLE n 1.440 0.0107 1.440 0.0107 +KAQ C11 C4 DOUBLE y 1.388 0.0115 1.388 0.0115 +KAQ C1 N23 TRIPLE n 1.143 0.0104 1.143 0.0104 +KAQ C8 C10 SINGLE y 1.385 0.0100 1.385 0.0100 +KAQ C4 C6 SINGLE y 1.381 0.0100 1.381 0.0100 +KAQ C2 H1 SINGLE n 1.092 0.0100 0.981 0.0171 +KAQ C2 H2 SINGLE n 1.092 0.0100 0.981 0.0171 +KAQ C3 H3 SINGLE n 1.085 0.0150 0.943 0.0163 +KAQ C7 H4 SINGLE n 1.085 0.0150 0.944 0.0150 +KAQ C8 H5 SINGLE n 1.085 0.0150 0.944 0.0150 +KAQ C9 H6 SINGLE n 1.085 0.0150 0.944 0.0143 +KAQ C10 H7 SINGLE n 1.085 0.0150 0.944 0.0143 +KAQ C16 H8 SINGLE n 1.092 0.0100 0.980 0.0163 +KAQ C16 H9 SINGLE n 1.092 0.0100 0.980 0.0163 +KAQ C19 H10 SINGLE n 1.092 0.0100 0.989 0.0200 +KAQ C20 H11 SINGLE n 1.092 0.0100 0.975 0.0110 +KAQ C20 H12 SINGLE n 1.092 0.0100 0.975 0.0110 +KAQ C20 H13 SINGLE n 1.092 0.0100 0.975 0.0110 +KAQ C21 H14 SINGLE n 1.092 0.0100 0.983 0.0163 +KAQ C21 H15 SINGLE n 1.092 0.0100 0.983 0.0163 +KAQ C22 H16 SINGLE n 1.092 0.0100 0.981 0.0200 +KAQ N25 H17 SINGLE n 1.018 0.0520 0.895 0.0200 +KAQ N26 H19 SINGLE n 1.013 0.0120 0.896 0.0200 +KAQ C4 H20 SINGLE n 1.085 0.0150 0.943 0.0163 +KAQ C5 H21 SINGLE n 1.085 0.0150 0.948 0.0146 +KAQ C6 H22 SINGLE n 1.085 0.0150 0.948 0.0146 +KAQ C17 H23 SINGLE n 1.092 0.0100 0.983 0.0138 +KAQ C17 H24 SINGLE n 1.092 0.0100 0.983 0.0138 +KAQ C18 H25 SINGLE n 1.092 0.0100 0.988 0.0130 +KAQ N24 H26 SINGLE n 1.018 0.0520 0.881 0.0200 +KAQ N24 H27 SINGLE n 1.018 0.0520 0.881 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -148,104 +208,105 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KAQ C11 C1 N23 177.968 1.50 -KAQ C22 C2 N24 111.883 2.59 -KAQ C22 C2 H1 109.041 1.50 -KAQ C22 C2 H2 109.041 1.50 -KAQ N24 C2 H1 108.870 1.50 -KAQ N24 C2 H2 108.870 1.50 -KAQ H1 C2 H2 107.873 1.50 -KAQ C5 C3 C11 119.849 1.50 -KAQ C5 C3 H3 119.770 1.50 -KAQ C11 C3 H3 120.380 1.50 -KAQ C9 C7 C13 121.077 1.50 -KAQ C9 C7 H4 119.454 1.50 -KAQ C13 C7 H4 119.469 1.50 -KAQ C13 C8 C10 121.077 1.50 -KAQ C13 C8 H5 119.469 1.50 -KAQ C10 C8 H5 119.454 1.50 -KAQ C7 C9 C14 121.286 1.50 -KAQ C7 C9 H6 119.389 1.50 -KAQ C14 C9 H6 119.324 1.50 -KAQ C14 C10 C8 121.286 1.50 -KAQ C14 C10 H7 119.324 1.50 -KAQ C8 C10 H7 119.389 1.50 -KAQ C3 C11 C1 119.997 1.50 -KAQ C3 C11 C4 120.007 1.50 -KAQ C1 C11 C4 119.997 1.50 -KAQ C5 C12 C13 121.118 1.50 -KAQ C5 C12 C6 117.764 1.50 -KAQ C13 C12 C6 121.118 1.50 -KAQ C7 C13 C12 121.213 1.50 -KAQ C7 C13 C8 117.575 1.50 -KAQ C12 C13 C8 121.213 1.50 -KAQ C9 C14 C21 121.150 1.50 -KAQ C9 C14 C10 117.699 1.50 -KAQ C21 C14 C10 121.150 1.50 -KAQ C18 C15 N26 115.549 1.64 -KAQ C18 C15 O27 121.201 1.50 -KAQ N26 C15 O27 123.269 1.50 -KAQ C19 C16 C18 103.757 1.50 -KAQ C19 C16 H8 110.931 1.50 -KAQ C19 C16 H9 110.931 1.50 -KAQ C18 C16 H8 110.853 1.50 -KAQ C18 C16 H9 110.853 1.50 -KAQ H8 C16 H9 108.877 1.50 -KAQ S28 C19 C17 111.895 3.00 -KAQ S28 C19 C16 111.895 3.00 -KAQ S28 C19 H10 109.485 1.50 -KAQ C17 C19 C16 103.391 1.50 -KAQ C17 C19 H10 110.683 1.50 -KAQ C16 C19 H10 109.145 1.50 -KAQ S28 C20 H11 109.478 1.50 -KAQ S28 C20 H12 109.478 1.50 -KAQ S28 C20 H13 109.478 1.50 -KAQ H11 C20 H12 109.437 1.50 -KAQ H11 C20 H13 109.437 1.50 -KAQ H12 C20 H13 109.437 1.50 -KAQ C22 C21 C14 113.565 1.50 -KAQ C22 C21 H14 108.928 1.50 -KAQ C22 C21 H15 108.928 1.50 -KAQ C14 C21 H14 108.862 1.50 -KAQ C14 C21 H15 108.862 1.50 -KAQ H14 C21 H15 107.782 1.50 -KAQ N26 C22 C2 110.258 1.50 -KAQ N26 C22 C21 109.721 1.50 -KAQ N26 C22 H16 108.116 1.50 -KAQ C2 C22 C21 111.291 1.60 -KAQ C2 C22 H16 108.031 1.50 -KAQ C21 C22 H16 107.624 1.50 -KAQ C17 N25 C18 109.056 3.00 -KAQ C17 N25 H17 107.738 2.27 -KAQ C18 N25 H17 109.307 3.00 -KAQ C15 N26 C22 123.065 1.50 -KAQ C15 N26 H19 118.377 2.92 -KAQ C22 N26 H19 118.558 1.99 -KAQ C11 C4 C6 119.849 1.50 -KAQ C11 C4 H20 120.380 1.50 -KAQ C6 C4 H20 119.770 1.50 -KAQ C3 C5 C12 121.265 1.50 -KAQ C3 C5 H21 119.360 1.50 -KAQ C12 C5 H21 119.375 1.50 -KAQ C12 C6 C4 121.265 1.50 -KAQ C12 C6 H22 119.375 1.50 -KAQ C4 C6 H22 119.360 1.50 -KAQ C19 C17 N25 103.104 2.01 -KAQ C19 C17 H23 111.014 1.50 -KAQ C19 C17 H24 111.014 1.50 -KAQ N25 C17 H23 110.393 1.50 -KAQ N25 C17 H24 110.393 1.50 -KAQ H23 C17 H24 109.055 1.50 -KAQ C16 C18 N25 103.430 2.23 -KAQ C16 C18 C15 111.469 1.50 -KAQ C16 C18 H25 110.393 1.50 -KAQ N25 C18 C15 111.420 2.45 -KAQ N25 C18 H25 109.296 1.50 -KAQ C15 C18 H25 109.935 1.50 -KAQ C2 N24 H26 109.962 3.00 -KAQ C2 N24 H27 109.962 3.00 -KAQ H26 N24 H27 107.243 3.00 -KAQ C20 S28 C19 102.828 1.99 +KAQ C11 C1 N23 180.000 3.00 +KAQ C22 C2 N24 111.845 3.00 +KAQ C22 C2 H1 108.933 1.50 +KAQ C22 C2 H2 108.933 1.50 +KAQ N24 C2 H1 109.260 1.50 +KAQ N24 C2 H2 109.260 1.50 +KAQ H1 C2 H2 108.003 1.50 +KAQ C5 C3 C11 119.806 1.50 +KAQ C5 C3 H3 119.824 1.50 +KAQ C11 C3 H3 120.370 1.50 +KAQ C9 C7 C13 121.056 1.50 +KAQ C9 C7 H4 119.461 1.50 +KAQ C13 C7 H4 119.484 1.50 +KAQ C13 C8 C10 121.056 1.50 +KAQ C13 C8 H5 119.484 1.50 +KAQ C10 C8 H5 119.461 1.50 +KAQ C7 C9 C14 121.222 1.50 +KAQ C7 C9 H6 119.430 1.50 +KAQ C14 C9 H6 119.348 1.50 +KAQ C14 C10 C8 121.222 1.50 +KAQ C14 C10 H7 119.348 1.50 +KAQ C8 C10 H7 119.430 1.50 +KAQ C3 C11 C1 119.979 1.50 +KAQ C3 C11 C4 120.042 1.50 +KAQ C1 C11 C4 119.979 1.50 +KAQ C5 C12 C13 121.079 1.50 +KAQ C5 C12 C6 117.843 1.50 +KAQ C13 C12 C6 121.079 1.50 +KAQ C7 C13 C12 121.177 1.50 +KAQ C7 C13 C8 117.647 1.50 +KAQ C12 C13 C8 121.177 1.50 +KAQ C9 C14 C21 121.101 1.50 +KAQ C9 C14 C10 117.798 1.50 +KAQ C21 C14 C10 121.101 1.50 +KAQ C18 C15 N26 116.105 3.00 +KAQ C18 C15 O27 120.704 1.50 +KAQ N26 C15 O27 123.191 1.50 +KAQ C19 C16 C18 103.547 1.50 +KAQ C19 C16 H8 111.350 1.99 +KAQ C19 C16 H9 111.350 1.99 +KAQ C18 C16 H8 110.926 1.50 +KAQ C18 C16 H9 110.926 1.50 +KAQ H8 C16 H9 108.849 1.50 +KAQ S28 C19 C17 112.051 3.00 +KAQ S28 C19 C16 112.051 3.00 +KAQ S28 C19 H10 108.954 3.00 +KAQ C17 C19 C16 103.231 1.50 +KAQ C17 C19 H10 110.928 1.99 +KAQ C16 C19 H10 109.015 1.61 +KAQ S28 C20 H11 109.486 1.50 +KAQ S28 C20 H12 109.486 1.50 +KAQ S28 C20 H13 109.486 1.50 +KAQ H11 C20 H12 109.445 1.50 +KAQ H11 C20 H13 109.445 1.50 +KAQ H12 C20 H13 109.445 1.50 +KAQ C22 C21 C14 114.415 2.45 +KAQ C22 C21 H14 108.673 1.50 +KAQ C22 C21 H15 108.673 1.50 +KAQ C14 C21 H14 108.859 1.50 +KAQ C14 C21 H15 108.859 1.50 +KAQ H14 C21 H15 107.843 2.16 +KAQ N26 C22 C2 110.529 1.50 +KAQ N26 C22 C21 109.973 1.50 +KAQ N26 C22 H16 108.192 1.50 +KAQ C2 C22 C21 110.668 3.00 +KAQ C2 C22 H16 108.190 1.50 +KAQ C21 C22 H16 108.253 1.50 +KAQ C17 N25 C18 108.354 3.00 +KAQ C17 N25 H17 109.264 3.00 +KAQ C18 N25 H17 112.478 3.00 +KAQ C15 N26 C22 123.692 1.73 +KAQ C15 N26 H19 118.951 3.00 +KAQ C22 N26 H19 117.357 3.00 +KAQ C11 C4 C6 119.806 1.50 +KAQ C11 C4 H20 120.370 1.50 +KAQ C6 C4 H20 119.824 1.50 +KAQ C3 C5 C12 121.252 1.50 +KAQ C3 C5 H21 119.363 1.50 +KAQ C12 C5 H21 119.386 1.50 +KAQ C12 C6 C4 121.252 1.50 +KAQ C12 C6 H22 119.386 1.50 +KAQ C4 C6 H22 119.363 1.50 +KAQ C19 C17 N25 103.539 3.00 +KAQ C19 C17 H23 111.027 1.50 +KAQ C19 C17 H24 111.027 1.50 +KAQ N25 C17 H23 110.448 1.50 +KAQ N25 C17 H24 110.448 1.50 +KAQ H23 C17 H24 109.026 1.64 +KAQ C16 C18 N25 105.617 2.85 +KAQ C16 C18 C15 111.432 2.43 +KAQ C16 C18 H25 110.096 2.79 +KAQ N25 C18 C15 112.226 1.50 +KAQ N25 C18 H25 109.422 1.50 +KAQ C15 C18 H25 106.059 1.50 +KAQ C2 N24 H26 110.896 3.00 +KAQ C2 N24 H27 110.896 3.00 +KAQ H26 N24 H27 108.079 3.00 +KAQ C20 S28 C19 102.415 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -256,34 +317,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KAQ other_tor_1 N23 C1 C11 C3 90.000 10.0 1 -KAQ sp2_sp3_14 C9 C14 C21 C22 -90.000 10.0 6 -KAQ sp2_sp2_3 O27 C15 N26 C22 0.000 5.0 2 -KAQ sp2_sp3_1 N26 C15 C18 C16 0.000 10.0 6 -KAQ sp3_sp3_2 C18 C16 C19 S28 180.000 10.0 3 -KAQ sp3_sp3_38 C19 C16 C18 C15 -60.000 10.0 3 -KAQ sp3_sp3_11 N25 C17 C19 S28 60.000 10.0 3 -KAQ sp3_sp3_34 C17 C19 S28 C20 180.000 10.0 3 -KAQ sp3_sp3_31 H11 C20 S28 C19 180.000 10.0 3 -KAQ sp3_sp3_61 C14 C21 C22 N26 180.000 10.0 3 -KAQ sp2_sp3_7 C15 N26 C22 C2 0.000 10.0 6 -KAQ sp3_sp3_19 C19 C17 N25 C18 60.000 10.0 3 -KAQ sp3_sp3_27 C15 C18 N25 C17 180.000 10.0 3 -KAQ sp3_sp3_46 N24 C2 C22 N26 180.000 10.0 3 -KAQ sp3_sp3_55 C22 C2 N24 H26 180.000 10.0 3 -KAQ const_33 C11 C4 C6 C12 0.000 10.0 2 -KAQ const_21 C11 C3 C5 C12 0.000 10.0 2 -KAQ const_47 C1 C11 C3 C5 180.000 10.0 2 -KAQ const_sp2_sp2_1 C13 C7 C9 C14 0.000 5.0 2 -KAQ const_43 C12 C13 C7 C9 180.000 10.0 2 -KAQ const_13 C14 C10 C8 C13 0.000 10.0 2 -KAQ const_17 C7 C13 C8 C10 0.000 10.0 2 -KAQ const_sp2_sp2_7 C21 C14 C9 C7 180.000 5.0 2 -KAQ const_10 C8 C10 C14 C21 180.000 10.0 2 -KAQ const_39 C1 C11 C4 C6 180.000 10.0 2 -KAQ const_27 C13 C12 C5 C3 180.000 10.0 2 -KAQ const_29 C5 C12 C6 C4 0.000 10.0 2 -KAQ sp2_sp2_5 C5 C12 C13 C7 180.000 5.0 2 +KAQ sp2_sp3_1 C9 C14 C21 C22 -90.000 20.0 6 +KAQ sp2_sp2_1 O27 C15 N26 C22 0.000 5.0 2 +KAQ sp2_sp3_2 N26 C15 C18 C16 0.000 20.0 6 +KAQ sp3_sp3_1 C18 C16 C19 S28 180.000 10.0 3 +KAQ sp3_sp3_2 C19 C16 C18 C15 -60.000 10.0 3 +KAQ sp3_sp3_3 N25 C17 C19 S28 60.000 10.0 3 +KAQ sp3_sp3_4 C17 C19 S28 C20 180.000 10.0 3 +KAQ sp3_sp3_5 H11 C20 S28 C19 180.000 10.0 3 +KAQ sp3_sp3_6 C14 C21 C22 N26 180.000 10.0 3 +KAQ sp2_sp3_3 C15 N26 C22 C2 0.000 20.0 6 +KAQ sp3_sp3_7 C19 C17 N25 C18 60.000 10.0 3 +KAQ sp3_sp3_8 C15 C18 N25 C17 180.000 10.0 3 +KAQ sp3_sp3_9 N24 C2 C22 N26 180.000 10.0 3 +KAQ sp3_sp3_10 C22 C2 N24 H26 180.000 10.0 3 +KAQ const_0 C11 C4 C6 C12 0.000 0.0 1 +KAQ const_1 C11 C3 C5 C12 0.000 0.0 1 +KAQ const_2 C1 C11 C3 C5 180.000 0.0 1 +KAQ const_3 C13 C7 C9 C14 0.000 0.0 1 +KAQ const_4 C12 C13 C7 C9 180.000 0.0 1 +KAQ const_5 C14 C10 C8 C13 0.000 0.0 1 +KAQ const_6 C7 C13 C8 C10 0.000 0.0 1 +KAQ const_7 C21 C14 C9 C7 180.000 0.0 1 +KAQ const_8 C8 C10 C14 C21 180.000 0.0 1 +KAQ const_9 C1 C11 C4 C6 180.000 0.0 1 +KAQ const_10 C13 C12 C5 C3 180.000 0.0 1 +KAQ const_11 C5 C12 C6 C4 0.000 0.0 1 +KAQ sp2_sp2_2 C5 C12 C13 C7 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -292,65 +353,91 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -KAQ chir_1 C19 S28 C17 C16 positive -KAQ chir_2 C22 N26 C2 C21 positive -KAQ chir_3 C18 N25 C15 C16 positive -KAQ chir_4 N25 C18 C17 H17 both +KAQ chir_1 C19 S28 C17 C16 positive +KAQ chir_2 C22 N26 C2 C21 positive +KAQ chir_3 C18 N25 C15 C16 positive +KAQ chir_4 N25 C18 C17 H17 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -KAQ plan-1 C10 0.020 -KAQ plan-1 C12 0.020 -KAQ plan-1 C13 0.020 -KAQ plan-1 C14 0.020 -KAQ plan-1 C21 0.020 -KAQ plan-1 C7 0.020 -KAQ plan-1 C8 0.020 -KAQ plan-1 C9 0.020 -KAQ plan-1 H4 0.020 -KAQ plan-1 H5 0.020 -KAQ plan-1 H6 0.020 -KAQ plan-1 H7 0.020 -KAQ plan-2 C1 0.020 -KAQ plan-2 C11 0.020 -KAQ plan-2 C12 0.020 -KAQ plan-2 C13 0.020 -KAQ plan-2 C3 0.020 -KAQ plan-2 C4 0.020 -KAQ plan-2 C5 0.020 -KAQ plan-2 C6 0.020 -KAQ plan-2 H20 0.020 -KAQ plan-2 H21 0.020 -KAQ plan-2 H22 0.020 -KAQ plan-2 H3 0.020 -KAQ plan-3 C15 0.020 -KAQ plan-3 C18 0.020 -KAQ plan-3 N26 0.020 -KAQ plan-3 O27 0.020 -KAQ plan-4 C15 0.020 -KAQ plan-4 C22 0.020 -KAQ plan-4 H19 0.020 -KAQ plan-4 N26 0.020 +KAQ plan-1 C10 0.020 +KAQ plan-1 C12 0.020 +KAQ plan-1 C13 0.020 +KAQ plan-1 C14 0.020 +KAQ plan-1 C21 0.020 +KAQ plan-1 C7 0.020 +KAQ plan-1 C8 0.020 +KAQ plan-1 C9 0.020 +KAQ plan-1 H4 0.020 +KAQ plan-1 H5 0.020 +KAQ plan-1 H6 0.020 +KAQ plan-1 H7 0.020 +KAQ plan-2 C1 0.020 +KAQ plan-2 C11 0.020 +KAQ plan-2 C12 0.020 +KAQ plan-2 C13 0.020 +KAQ plan-2 C3 0.020 +KAQ plan-2 C4 0.020 +KAQ plan-2 C5 0.020 +KAQ plan-2 C6 0.020 +KAQ plan-2 H20 0.020 +KAQ plan-2 H21 0.020 +KAQ plan-2 H22 0.020 +KAQ plan-2 H3 0.020 +KAQ plan-3 C15 0.020 +KAQ plan-3 C18 0.020 +KAQ plan-3 N26 0.020 +KAQ plan-3 O27 0.020 +KAQ plan-4 C15 0.020 +KAQ plan-4 C22 0.020 +KAQ plan-4 H19 0.020 +KAQ plan-4 N26 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KAQ ring-1 C7 YES +KAQ ring-1 C8 YES +KAQ ring-1 C9 YES +KAQ ring-1 C10 YES +KAQ ring-1 C13 YES +KAQ ring-1 C14 YES +KAQ ring-2 C16 NO +KAQ ring-2 C19 NO +KAQ ring-2 N25 NO +KAQ ring-2 C17 NO +KAQ ring-2 C18 NO +KAQ ring-3 C3 YES +KAQ ring-3 C11 YES +KAQ ring-3 C12 YES +KAQ ring-3 C4 YES +KAQ ring-3 C5 YES +KAQ ring-3 C6 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -KAQ InChI InChI 1.03 InChI=1S/C22H26N4OS/c1-28-20-11-21(25-14-20)22(27)26-19(13-24)10-15-2-6-17(7-3-15)18-8-4-16(12-23)5-9-18/h2-9,19-21,25H,10-11,13-14,24H2,1H3,(H,26,27)/t19-,20-,21-/m0/s1 -KAQ InChIKey InChI 1.03 BNJRFAPLBXBIIM-ACRUOGEOSA-N -KAQ SMILES_CANONICAL CACTVS 3.385 CS[C@@H]1CN[C@@H](C1)C(=O)N[C@H](CN)Cc2ccc(cc2)c3ccc(cc3)C#N -KAQ SMILES CACTVS 3.385 CS[CH]1CN[CH](C1)C(=O)N[CH](CN)Cc2ccc(cc2)c3ccc(cc3)C#N -KAQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CS[C@H]1C[C@H](NC1)C(=O)N[C@@H](Cc2ccc(cc2)c3ccc(cc3)C#N)CN -KAQ SMILES "OpenEye OEToolkits" 2.0.7 CSC1CC(NC1)C(=O)NC(Cc2ccc(cc2)c3ccc(cc3)C#N)CN +KAQ InChI InChI 1.03 "InChI=1S/C22H26N4OS/c1-28-20-11-21(25-14-20)22(27)26-19(13-24)10-15-2-6-17(7-3-15)18-8-4-16(12-23)5-9-18/h2-9,19-21,25H,10-11,13-14,24H2,1H3,(H,26,27)/t19-,20-,21-/m0/s1" +KAQ InChIKey InChI 1.03 BNJRFAPLBXBIIM-ACRUOGEOSA-N +KAQ SMILES_CANONICAL CACTVS 3.385 "CS[C@@H]1CN[C@@H](C1)C(=O)N[C@H](CN)Cc2ccc(cc2)c3ccc(cc3)C#N" +KAQ SMILES CACTVS 3.385 "CS[CH]1CN[CH](C1)C(=O)N[CH](CN)Cc2ccc(cc2)c3ccc(cc3)C#N" +KAQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS[C@H]1C[C@H](NC1)C(=O)N[C@@H](Cc2ccc(cc2)c3ccc(cc3)C#N)CN" +KAQ SMILES "OpenEye OEToolkits" 2.0.7 "CSC1CC(NC1)C(=O)NC(Cc2ccc(cc2)c3ccc(cc3)C#N)CN" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KAQ acedrg 243 "dictionary generator" -KAQ acedrg_database 11 "data source" -KAQ rdkit 2017.03.2 "Chemoinformatics tool" -KAQ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KAQ acedrg 326 "dictionary generator" +KAQ acedrg_database 12 "data source" +KAQ rdkit 2023.03.3 "Chemoinformatics tool" +KAQ servalcat 0.4.120 'optimization tool' diff --git a/k/KBT.cif b/k/KBT.cif index 75025170a..5e7ee9e9f 100644 --- a/k/KBT.cif +++ b/k/KBT.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,128 +7,184 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -KBT KBT 3-{[3-butyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile NON-POLYMER 49 26 . -# +KBT KBT "3-{[3-butyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile" NON-POLYMER 49 26 . + data_comp_KBT -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KBT C1 C CH2 0 6.705 10.455 16.237 -KBT C2 C CH2 0 5.708 9.906 17.244 -KBT C3 C CH3 0 5.306 8.479 16.959 -KBT C4 C CH2 0 7.117 11.880 16.551 -KBT N5 N NR6 0 8.309 12.306 15.772 -KBT C6 C CR6 0 9.626 12.159 16.276 -KBT C7 C C 0 9.780 11.563 17.648 -KBT O8 O O 0 9.657 10.353 17.783 -KBT C9 C CR6 0 10.064 12.427 18.829 -KBT C10 C CR16 0 10.690 11.884 19.957 -KBT C11 C CR6 0 10.959 12.679 21.064 -KBT C12 C CSP 0 11.604 12.117 22.224 -KBT N13 N NSP 0 12.036 11.658 23.186 -KBT C14 C CR16 0 10.601 14.023 21.044 -KBT C15 C CR6 0 9.979 14.589 19.940 -KBT C16 C CH3 0 9.598 16.050 19.935 -KBT C17 C CR16 0 9.714 13.781 18.838 -KBT C18 C CR6 0 10.738 12.564 15.513 -KBT C19 C CH1 0 12.174 12.433 16.015 -KBT C20 C CH3 0 12.845 13.795 16.198 -KBT C21 C CH3 0 13.025 11.531 15.119 -KBT C22 C CR6 0 10.510 13.132 14.199 -KBT O23 O O 0 11.392 13.527 13.429 -KBT N24 N NR6 0 9.193 13.230 13.788 -KBT C25 C CR6 0 8.080 12.848 14.496 -KBT O26 O O 0 6.957 12.982 14.028 -KBT H1 H H 0 6.306 10.428 15.341 -KBT H1A H H 0 7.503 9.885 16.229 -KBT H2 H H 0 4.906 10.472 17.238 -KBT H2A H H 0 6.104 9.954 18.142 -KBT H3 H H 0 4.577 8.222 17.549 -KBT H3A H H 0 6.066 7.890 17.110 -KBT H3B H H 0 5.016 8.401 16.034 -KBT H4 H H 0 7.299 11.957 17.504 -KBT H4A H H 0 6.368 12.477 16.354 -KBT H10 H H 0 10.933 10.967 19.967 -KBT H14 H H 0 10.782 14.568 21.793 -KBT H16 H H 0 9.507 16.360 19.019 -KBT H16A H H 0 10.288 16.567 20.382 -KBT H16B H H 0 8.754 16.168 20.400 -KBT H17 H H 0 9.290 14.164 18.087 -KBT H19 H H 0 12.154 12.004 16.907 -KBT H20 H H 0 12.221 14.412 16.617 -KBT H20A H H 0 13.116 14.149 15.334 -KBT H20B H H 0 13.630 13.696 16.765 -KBT H21 H H 0 12.481 10.797 14.784 -KBT H21A H H 0 13.768 11.172 15.635 -KBT H21B H H 0 13.373 12.043 14.369 -KBT HN24 H H 0 9.040 13.578 12.978 +KBT C1 C1 C CH2 0 6.595 10.334 16.173 +KBT C2 C2 C CH2 0 5.575 9.761 17.153 +KBT C3 C3 C CH3 0 5.125 8.338 16.871 +KBT C4 C4 C CH2 0 7.031 11.767 16.440 +KBT N5 N5 N NH0 0 8.250 12.163 15.685 +KBT C6 C6 C CR6 0 9.545 12.207 16.296 +KBT C7 C7 C C 0 9.741 11.638 17.683 +KBT O8 O8 O O 0 9.415 10.472 17.854 +KBT C9 C9 C CR6 0 10.121 12.458 18.880 +KBT C10 C10 C CR16 0 10.441 11.832 20.082 +KBT C11 C11 C CR6 0 10.802 12.583 21.191 +KBT C12 C12 C CSP 0 11.123 11.923 22.431 +KBT N13 N13 N NSP 0 11.377 11.400 23.415 +KBT C14 C14 C CR16 0 10.857 13.967 21.109 +KBT C15 C15 C CR6 0 10.555 14.620 19.924 +KBT C16 C16 C CH3 0 10.612 16.137 19.835 +KBT C17 C17 C CR16 0 10.195 13.856 18.819 +KBT C18 C18 C CR6 0 10.691 12.598 15.506 +KBT C19 C19 C CH1 0 12.131 12.571 16.047 +KBT C20 C20 C CH3 0 12.789 13.957 16.173 +KBT C21 C21 C CH3 0 13.050 11.580 15.314 +KBT C22 C22 C CR6 0 10.457 13.068 14.150 +KBT O23 O23 O O 0 11.329 13.476 13.368 +KBT N24 N24 N NH1 0 9.156 13.060 13.708 +KBT C25 C25 C CR6 0 8.046 12.655 14.399 +KBT O26 O26 O O 0 6.938 12.698 13.884 +KBT H1 H1 H H 0 7.398 9.767 16.183 +KBT H1A H1A H H 0 6.217 10.301 15.266 +KBT H2 H2 H H 0 4.783 10.340 17.155 +KBT H2A H2A H H 0 5.960 9.789 18.056 +KBT H3 H3 H H 0 4.489 8.055 17.555 +KBT H3A H3A H H 0 5.897 7.740 16.882 +KBT H3B H3B H H 0 4.696 8.297 15.995 +KBT H4 H4 H H 0 7.181 11.891 17.400 +KBT H4A H4A H H 0 6.291 12.374 16.219 +KBT H10 H10 H H 0 10.407 10.889 20.147 +KBT H14 H14 H H 0 11.104 14.477 21.865 +KBT H16 H16 H H 0 10.848 16.406 18.930 +KBT H16A H16A H H 0 11.281 16.479 20.453 +KBT H16B H16B H H 0 9.744 16.509 20.064 +KBT H17 H17 H H 0 9.984 14.303 18.015 +KBT H19 H19 H H 0 12.059 12.227 16.969 +KBT H20 H20 H H 0 12.173 14.566 16.614 +KBT H20A H20A H H 0 13.005 14.302 15.290 +KBT H20B H20B H H 0 13.603 13.887 16.701 +KBT H21 H21 H H 0 13.877 11.467 15.813 +KBT H21A H21A H H 0 13.253 11.914 14.423 +KBT H21B H21B H H 0 12.602 10.721 15.239 +KBT HN24 HN24 H H 0 9.010 13.348 12.882 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KBT C1 C(CN[6a]HH)(CCHH)(H)2 +KBT C2 C(CCHH)(CH3)(H)2 +KBT C3 C(CCHH)(H)3 +KBT C4 C(N[6a]C[6a]2)(CCHH)(H)2 +KBT N5 N[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(CCHH){1|C<3>,1|C<4>,1|H<1>} +KBT C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(CC[6a]O){1|N<3>,2|O<1>} +KBT C7 C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(O) +KBT O8 O(CC[6a]2) +KBT C9 C[6a](C[6a]C[6a]H)2(CC[6a]O){1|C<2>,1|C<3>,1|C<4>} +KBT C10 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +KBT C11 C[6a](C[6a]C[6a]H)2(CN){1|C<4>,2|C<3>} +KBT C12 C(C[6a]C[6a]2)(N) +KBT N13 N(CC[6a]) +KBT C14 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +KBT C15 C[6a](C[6a]C[6a]H)2(CH3){1|C<2>,2|C<3>} +KBT C16 C(C[6a]C[6a]2)(H)3 +KBT C17 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +KBT C18 C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(CCCH){1|C<3>,1|C<4>,1|H<1>} +KBT C19 C(C[6a]C[6a]2)(CH3)2(H) +KBT C20 C(CC[6a]CH)(H)3 +KBT C21 C(CC[6a]CH)(H)3 +KBT C22 C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,1|N<3>,1|O<1>} +KBT O23 O(C[6a]C[6a]N[6a]) +KBT N24 N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<3>,2|C<4>} +KBT C25 C[6a](N[6a]C[6a]C)(N[6a]C[6a]H)(O){1|O<1>,2|C<3>} +KBT O26 O(C[6a]N[6a]2) +KBT H1 H(CCCH) +KBT H1A H(CCCH) +KBT H2 H(CCCH) +KBT H2A H(CCCH) +KBT H3 H(CCHH) +KBT H3A H(CCHH) +KBT H3B H(CCHH) +KBT H4 H(CN[6a]CH) +KBT H4A H(CN[6a]CH) +KBT H10 H(C[6a]C[6a]2) +KBT H14 H(C[6a]C[6a]2) +KBT H16 H(CC[6a]HH) +KBT H16A H(CC[6a]HH) +KBT H16B H(CC[6a]HH) +KBT H17 H(C[6a]C[6a]2) +KBT H19 H(CC[6a]CC) +KBT H20 H(CCHH) +KBT H20A H(CCHH) +KBT H20B H(CCHH) +KBT H21 H(CCHH) +KBT H21A H(CCHH) +KBT H21B H(CCHH) +KBT HN24 H(N[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KBT C1 C4 SINGLE n 1.516 0.0103 1.516 0.0103 -KBT C1 C2 SINGLE n 1.519 0.0167 1.519 0.0167 -KBT C2 C3 SINGLE n 1.510 0.0200 1.510 0.0200 -KBT C4 N5 SINGLE n 1.478 0.0100 1.478 0.0100 -KBT N5 C25 SINGLE y 1.393 0.0125 1.393 0.0125 -KBT N5 C6 SINGLE y 1.390 0.0144 1.390 0.0144 -KBT C6 C18 DOUBLE y 1.396 0.0100 1.396 0.0100 -KBT C6 C7 SINGLE n 1.482 0.0193 1.482 0.0193 -KBT C7 O8 DOUBLE n 1.222 0.0126 1.222 0.0126 -KBT C7 C9 SINGLE n 1.485 0.0100 1.485 0.0100 -KBT C9 C17 SINGLE y 1.392 0.0100 1.392 0.0100 -KBT C9 C10 DOUBLE y 1.393 0.0115 1.393 0.0115 -KBT C10 C11 SINGLE y 1.387 0.0100 1.387 0.0100 -KBT C11 C14 DOUBLE y 1.388 0.0100 1.388 0.0100 -KBT C11 C12 SINGLE n 1.441 0.0104 1.441 0.0104 -KBT C12 N13 TRIPLE n 1.149 0.0200 1.149 0.0200 -KBT C14 C15 SINGLE y 1.384 0.0100 1.384 0.0100 -KBT C15 C17 DOUBLE y 1.388 0.0100 1.388 0.0100 -KBT C15 C16 SINGLE n 1.509 0.0144 1.509 0.0144 -KBT C18 C22 SINGLE y 1.443 0.0100 1.443 0.0100 -KBT C18 C19 SINGLE n 1.518 0.0100 1.518 0.0100 -KBT C19 C21 SINGLE n 1.527 0.0115 1.527 0.0115 -KBT C19 C20 SINGLE n 1.527 0.0115 1.527 0.0115 -KBT C22 O23 DOUBLE n 1.234 0.0141 1.234 0.0141 -KBT C22 N24 SINGLE y 1.383 0.0100 1.383 0.0100 -KBT N24 C25 SINGLE y 1.373 0.0100 1.373 0.0100 -KBT C25 O26 DOUBLE n 1.222 0.0104 1.222 0.0104 -KBT C1 H1 SINGLE n 1.089 0.0100 0.981 0.0160 -KBT C1 H1A SINGLE n 1.089 0.0100 0.981 0.0160 -KBT C2 H2 SINGLE n 1.089 0.0100 0.982 0.0155 -KBT C2 H2A SINGLE n 1.089 0.0100 0.982 0.0155 -KBT C3 H3 SINGLE n 1.089 0.0100 0.973 0.0157 -KBT C3 H3A SINGLE n 1.089 0.0100 0.973 0.0157 -KBT C3 H3B SINGLE n 1.089 0.0100 0.973 0.0157 -KBT C4 H4 SINGLE n 1.089 0.0100 0.978 0.0200 -KBT C4 H4A SINGLE n 1.089 0.0100 0.978 0.0200 -KBT C10 H10 SINGLE n 1.082 0.0130 0.948 0.0147 -KBT C14 H14 SINGLE n 1.082 0.0130 0.944 0.0123 -KBT C16 H16 SINGLE n 1.089 0.0100 0.971 0.0135 -KBT C16 H16A SINGLE n 1.089 0.0100 0.971 0.0135 -KBT C16 H16B SINGLE n 1.089 0.0100 0.971 0.0135 -KBT C17 H17 SINGLE n 1.082 0.0130 0.944 0.0147 -KBT C19 H19 SINGLE n 1.089 0.0100 0.994 0.0142 -KBT C20 H20 SINGLE n 1.089 0.0100 0.973 0.0141 -KBT C20 H20A SINGLE n 1.089 0.0100 0.973 0.0141 -KBT C20 H20B SINGLE n 1.089 0.0100 0.973 0.0141 -KBT C21 H21 SINGLE n 1.089 0.0100 0.973 0.0141 -KBT C21 H21A SINGLE n 1.089 0.0100 0.973 0.0141 -KBT C21 H21B SINGLE n 1.089 0.0100 0.973 0.0141 -KBT N24 HN24 SINGLE n 1.016 0.0100 0.893 0.0200 +KBT C1 C4 SINGLE n 1.517 0.0105 1.517 0.0105 +KBT C1 C2 SINGLE n 1.511 0.0200 1.511 0.0200 +KBT C2 C3 SINGLE n 1.513 0.0200 1.513 0.0200 +KBT C4 N5 SINGLE n 1.478 0.0100 1.478 0.0100 +KBT N5 C25 SINGLE y 1.383 0.0136 1.383 0.0136 +KBT N5 C6 SINGLE y 1.397 0.0167 1.397 0.0167 +KBT C6 C18 DOUBLE y 1.408 0.0164 1.408 0.0164 +KBT C6 C7 SINGLE n 1.492 0.0136 1.492 0.0136 +KBT C7 O8 DOUBLE n 1.221 0.0100 1.221 0.0100 +KBT C7 C9 SINGLE n 1.488 0.0105 1.488 0.0105 +KBT C9 C17 SINGLE y 1.397 0.0100 1.397 0.0100 +KBT C9 C10 DOUBLE y 1.389 0.0100 1.389 0.0100 +KBT C10 C11 SINGLE y 1.389 0.0100 1.389 0.0100 +KBT C11 C14 DOUBLE y 1.389 0.0100 1.389 0.0100 +KBT C11 C12 SINGLE n 1.441 0.0105 1.441 0.0105 +KBT C12 N13 TRIPLE n 1.143 0.0104 1.143 0.0104 +KBT C14 C15 SINGLE y 1.387 0.0100 1.387 0.0100 +KBT C15 C17 DOUBLE y 1.388 0.0108 1.388 0.0108 +KBT C15 C16 SINGLE n 1.519 0.0100 1.519 0.0100 +KBT C18 C22 SINGLE y 1.446 0.0112 1.446 0.0112 +KBT C18 C19 SINGLE n 1.519 0.0120 1.519 0.0120 +KBT C19 C21 SINGLE n 1.526 0.0144 1.526 0.0144 +KBT C19 C20 SINGLE n 1.526 0.0144 1.526 0.0144 +KBT C22 O23 DOUBLE n 1.238 0.0156 1.238 0.0156 +KBT C22 N24 SINGLE y 1.381 0.0122 1.381 0.0122 +KBT N24 C25 SINGLE y 1.373 0.0100 1.373 0.0100 +KBT C25 O26 DOUBLE n 1.221 0.0110 1.221 0.0110 +KBT C1 H1 SINGLE n 1.092 0.0100 0.982 0.0161 +KBT C1 H1A SINGLE n 1.092 0.0100 0.982 0.0161 +KBT C2 H2 SINGLE n 1.092 0.0100 0.981 0.0155 +KBT C2 H2A SINGLE n 1.092 0.0100 0.981 0.0155 +KBT C3 H3 SINGLE n 1.092 0.0100 0.976 0.0140 +KBT C3 H3A SINGLE n 1.092 0.0100 0.976 0.0140 +KBT C3 H3B SINGLE n 1.092 0.0100 0.976 0.0140 +KBT C4 H4 SINGLE n 1.092 0.0100 0.982 0.0183 +KBT C4 H4A SINGLE n 1.092 0.0100 0.982 0.0183 +KBT C10 H10 SINGLE n 1.085 0.0150 0.947 0.0149 +KBT C14 H14 SINGLE n 1.085 0.0150 0.945 0.0132 +KBT C16 H16 SINGLE n 1.092 0.0100 0.972 0.0144 +KBT C16 H16A SINGLE n 1.092 0.0100 0.972 0.0144 +KBT C16 H16B SINGLE n 1.092 0.0100 0.972 0.0144 +KBT C17 H17 SINGLE n 1.085 0.0150 0.944 0.0149 +KBT C19 H19 SINGLE n 1.092 0.0100 0.993 0.0145 +KBT C20 H20 SINGLE n 1.092 0.0100 0.972 0.0148 +KBT C20 H20A SINGLE n 1.092 0.0100 0.972 0.0148 +KBT C20 H20B SINGLE n 1.092 0.0100 0.972 0.0148 +KBT C21 H21 SINGLE n 1.092 0.0100 0.972 0.0148 +KBT C21 H21A SINGLE n 1.092 0.0100 0.972 0.0148 +KBT C21 H21B SINGLE n 1.092 0.0100 0.972 0.0148 +KBT N24 HN24 SINGLE n 1.013 0.0120 0.887 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -137,94 +192,95 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KBT C4 C1 C2 112.167 3.00 -KBT C4 C1 H1 109.019 1.50 -KBT C4 C1 H1A 109.019 1.50 -KBT C2 C1 H1 109.221 1.50 -KBT C2 C1 H1A 109.221 1.50 -KBT H1 C1 H1A 107.954 1.50 -KBT C1 C2 C3 112.931 1.50 -KBT C1 C2 H2 108.822 1.50 -KBT C1 C2 H2A 108.822 1.50 -KBT C3 C2 H2 108.918 1.50 -KBT C3 C2 H2A 108.918 1.50 -KBT H2 C2 H2A 107.763 1.50 -KBT C2 C3 H3 109.554 1.50 -KBT C2 C3 H3A 109.554 1.50 -KBT C2 C3 H3B 109.554 1.50 -KBT H3 C3 H3A 109.380 1.50 -KBT H3 C3 H3B 109.380 1.50 -KBT H3A C3 H3B 109.380 1.50 -KBT C1 C4 N5 112.465 1.50 -KBT C1 C4 H4 109.217 1.50 -KBT C1 C4 H4A 109.217 1.50 -KBT N5 C4 H4 108.980 1.50 -KBT N5 C4 H4A 108.980 1.50 -KBT H4 C4 H4A 107.952 1.50 -KBT C4 N5 C25 117.614 1.50 -KBT C4 N5 C6 121.215 1.50 -KBT C25 N5 C6 121.171 1.50 -KBT N5 C6 C18 120.242 1.50 -KBT N5 C6 C7 117.814 3.00 -KBT C18 C6 C7 121.944 2.69 -KBT C6 C7 O8 120.001 1.52 -KBT C6 C7 C9 119.475 2.22 -KBT O8 C7 C9 120.524 1.68 -KBT C7 C9 C17 120.173 2.12 -KBT C7 C9 C10 120.173 2.12 -KBT C17 C9 C10 119.653 1.50 -KBT C9 C10 C11 120.391 1.50 -KBT C9 C10 H10 119.682 1.50 -KBT C11 C10 H10 119.927 1.50 -KBT C10 C11 C14 119.484 1.50 -KBT C10 C11 C12 120.258 1.50 -KBT C14 C11 C12 120.258 1.50 -KBT C11 C12 N13 177.968 1.50 -KBT C11 C14 C15 121.316 1.50 -KBT C11 C14 H14 119.799 1.50 -KBT C15 C14 H14 118.885 1.50 -KBT C14 C15 C17 118.134 1.50 -KBT C14 C15 C16 120.933 1.50 -KBT C17 C15 C16 120.933 1.50 -KBT C15 C16 H16 109.567 1.50 -KBT C15 C16 H16A 109.567 1.50 -KBT C15 C16 H16B 109.567 1.50 -KBT H16 C16 H16A 109.348 1.50 -KBT H16 C16 H16B 109.348 1.50 -KBT H16A C16 H16B 109.348 1.50 -KBT C9 C17 C15 121.021 1.50 -KBT C9 C17 H17 119.824 1.50 -KBT C15 C17 H17 119.155 1.50 -KBT C6 C18 C22 118.981 1.50 -KBT C6 C18 C19 121.626 1.50 -KBT C22 C18 C19 119.393 1.50 -KBT C18 C19 C21 111.728 1.50 -KBT C18 C19 C20 111.728 1.50 -KBT C18 C19 H19 107.644 1.50 -KBT C21 C19 C20 110.194 1.50 -KBT C21 C19 H19 107.649 1.50 -KBT C20 C19 H19 107.649 1.50 -KBT C19 C20 H20 109.530 1.50 -KBT C19 C20 H20A 109.530 1.50 -KBT C19 C20 H20B 109.530 1.50 -KBT H20 C20 H20A 109.411 1.50 -KBT H20 C20 H20B 109.411 1.50 -KBT H20A C20 H20B 109.411 1.50 -KBT C19 C21 H21 109.530 1.50 -KBT C19 C21 H21A 109.530 1.50 -KBT C19 C21 H21B 109.530 1.50 -KBT H21 C21 H21A 109.411 1.50 -KBT H21 C21 H21B 109.411 1.50 -KBT H21A C21 H21B 109.411 1.50 -KBT C18 C22 O23 124.580 1.50 -KBT C18 C22 N24 116.469 1.50 -KBT O23 C22 N24 118.951 1.50 -KBT C22 N24 C25 126.828 1.50 -KBT C22 N24 HN24 117.273 1.81 -KBT C25 N24 HN24 115.899 1.50 -KBT N5 C25 N24 116.309 1.50 -KBT N5 C25 O26 121.664 1.50 -KBT N24 C25 O26 122.028 1.50 +KBT C4 C1 C2 112.596 3.00 +KBT C4 C1 H1 108.730 3.00 +KBT C4 C1 H1A 108.730 3.00 +KBT C2 C1 H1 108.653 3.00 +KBT C2 C1 H1A 108.653 3.00 +KBT H1 C1 H1A 108.082 3.00 +KBT C1 C2 C3 113.276 3.00 +KBT C1 C2 H2 108.783 2.06 +KBT C1 C2 H2A 108.783 2.06 +KBT C3 C2 H2 108.861 1.94 +KBT C3 C2 H2A 108.861 1.94 +KBT H2 C2 H2A 107.740 2.11 +KBT C2 C3 H3 109.544 1.50 +KBT C2 C3 H3A 109.544 1.50 +KBT C2 C3 H3B 109.544 1.50 +KBT H3 C3 H3A 109.381 1.50 +KBT H3 C3 H3B 109.381 1.50 +KBT H3A C3 H3B 109.381 1.50 +KBT C1 C4 N5 112.438 1.50 +KBT C1 C4 H4 109.091 1.67 +KBT C1 C4 H4A 109.091 1.67 +KBT N5 C4 H4 108.972 1.50 +KBT N5 C4 H4A 108.972 1.50 +KBT H4 C4 H4A 108.096 3.00 +KBT C4 N5 C25 117.753 1.50 +KBT C4 N5 C6 121.264 1.50 +KBT C25 N5 C6 120.990 1.70 +KBT N5 C6 C18 120.563 3.00 +KBT N5 C6 C7 120.445 3.00 +KBT C18 C6 C7 118.992 3.00 +KBT C6 C7 O8 120.035 2.62 +KBT C6 C7 C9 119.553 3.00 +KBT O8 C7 C9 120.411 2.00 +KBT C7 C9 C17 120.290 3.00 +KBT C7 C9 C10 120.290 3.00 +KBT C17 C9 C10 119.419 1.50 +KBT C9 C10 C11 120.538 1.50 +KBT C9 C10 H10 119.576 1.50 +KBT C11 C10 H10 119.886 1.50 +KBT C10 C11 C14 120.566 1.50 +KBT C10 C11 C12 119.717 1.50 +KBT C14 C11 C12 119.717 1.50 +KBT C11 C12 N13 180.000 3.00 +KBT C11 C14 C15 120.825 1.50 +KBT C11 C14 H14 120.123 1.50 +KBT C15 C14 H14 119.052 1.50 +KBT C14 C15 C17 117.910 1.50 +KBT C14 C15 C16 121.045 1.50 +KBT C17 C15 C16 121.045 1.50 +KBT C15 C16 H16 109.565 1.50 +KBT C15 C16 H16A 109.565 1.50 +KBT C15 C16 H16B 109.565 1.50 +KBT H16 C16 H16A 109.334 1.91 +KBT H16 C16 H16B 109.334 1.91 +KBT H16A C16 H16B 109.334 1.91 +KBT C9 C17 C15 120.742 1.50 +KBT C9 C17 H17 120.010 1.50 +KBT C15 C17 H17 119.248 1.50 +KBT C6 C18 C22 118.933 1.50 +KBT C6 C18 C19 121.555 1.50 +KBT C22 C18 C19 119.512 1.50 +KBT C18 C19 C21 113.350 2.02 +KBT C18 C19 C20 113.350 2.02 +KBT C18 C19 H19 105.548 3.00 +KBT C21 C19 C20 110.205 1.68 +KBT C21 C19 H19 107.636 1.50 +KBT C20 C19 H19 107.636 1.50 +KBT C19 C20 H20 109.530 1.50 +KBT C19 C20 H20A 109.530 1.50 +KBT C19 C20 H20B 109.530 1.50 +KBT H20 C20 H20A 109.394 1.50 +KBT H20 C20 H20B 109.394 1.50 +KBT H20A C20 H20B 109.394 1.50 +KBT C19 C21 H21 109.530 1.50 +KBT C19 C21 H21A 109.530 1.50 +KBT C19 C21 H21B 109.530 1.50 +KBT H21 C21 H21A 109.394 1.50 +KBT H21 C21 H21B 109.394 1.50 +KBT H21A C21 H21B 109.394 1.50 +KBT C18 C22 O23 124.404 1.50 +KBT C18 C22 N24 116.459 1.50 +KBT O23 C22 N24 119.137 1.50 +KBT C22 N24 C25 126.900 1.50 +KBT C22 N24 HN24 117.264 3.00 +KBT C25 N24 HN24 115.836 2.73 +KBT N5 C25 N24 116.154 1.50 +KBT N5 C25 O26 121.727 1.50 +KBT N24 C25 O26 122.119 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -235,29 +291,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KBT sp3_sp3_10 C4 C1 C2 C3 180.000 10.0 3 -KBT sp3_sp3_1 C2 C1 C4 N5 180.000 10.0 3 -KBT other_tor_1 N13 C12 C11 C10 90.000 10.0 1 -KBT const_15 C12 C11 C14 C15 180.000 10.0 2 -KBT const_10 C11 C14 C15 C16 180.000 10.0 2 -KBT sp2_sp3_7 C14 C15 C16 H16 150.000 10.0 6 -KBT const_sp2_sp2_7 C16 C15 C17 C9 180.000 5.0 2 -KBT sp2_sp3_14 C6 C18 C19 C21 -90.000 10.0 6 -KBT const_36 C19 C18 C22 O23 0.000 10.0 2 -KBT sp3_sp3_37 C21 C19 C20 H20 180.000 10.0 3 -KBT sp3_sp3_31 C20 C19 C21 H21 60.000 10.0 3 -KBT sp3_sp3_19 C1 C2 C3 H3 180.000 10.0 3 -KBT const_31 O23 C22 N24 C25 180.000 10.0 2 -KBT const_27 O26 C25 N24 C22 180.000 10.0 2 -KBT sp2_sp3_2 C25 N5 C4 C1 -90.000 10.0 6 -KBT const_24 O26 C25 N5 C4 0.000 10.0 2 -KBT const_44 C7 C6 N5 C4 0.000 10.0 2 -KBT const_40 C19 C18 C6 C7 0.000 10.0 2 -KBT sp2_sp2_2 N5 C6 C7 O8 0.000 5.0 2 -KBT sp2_sp2_7 O8 C7 C9 C17 0.000 5.0 2 -KBT const_sp2_sp2_2 C15 C17 C9 C7 180.000 5.0 2 -KBT const_46 C11 C10 C9 C7 180.000 10.0 2 -KBT const_18 C9 C10 C11 C12 180.000 10.0 2 +KBT sp3_sp3_1 C4 C1 C2 C3 180.000 10.0 3 +KBT sp3_sp3_2 C2 C1 C4 N5 180.000 10.0 3 +KBT const_0 C12 C11 C14 C15 180.000 0.0 1 +KBT const_1 C11 C14 C15 C16 180.000 0.0 1 +KBT sp2_sp3_1 C14 C15 C16 H16 150.000 20.0 6 +KBT const_2 C16 C15 C17 C9 180.000 0.0 1 +KBT sp2_sp3_2 C6 C18 C19 C21 -90.000 20.0 6 +KBT const_3 C19 C18 C22 O23 0.000 0.0 1 +KBT sp3_sp3_3 C21 C19 C20 H20 180.000 10.0 3 +KBT sp3_sp3_4 C20 C19 C21 H21 60.000 10.0 3 +KBT sp3_sp3_5 C1 C2 C3 H3 180.000 10.0 3 +KBT const_4 O23 C22 N24 C25 180.000 0.0 1 +KBT const_5 O26 C25 N24 C22 180.000 0.0 1 +KBT sp2_sp3_3 C25 N5 C4 C1 -90.000 20.0 6 +KBT const_6 O26 C25 N5 C4 0.000 0.0 1 +KBT const_7 C7 C6 N5 C4 0.000 0.0 1 +KBT const_8 C19 C18 C6 C7 0.000 0.0 1 +KBT sp2_sp2_1 N5 C6 C7 O8 0.000 5.0 2 +KBT sp2_sp2_2 O8 C7 C9 C17 0.000 5.0 2 +KBT const_9 C15 C17 C9 C7 180.000 0.0 1 +KBT const_10 C11 C10 C9 C7 180.000 0.0 1 +KBT const_11 C9 C10 C11 C12 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -266,58 +322,79 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -KBT chir_1 C19 C18 C21 C20 both +KBT chir_1 C19 C18 C21 C20 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -KBT plan-1 C10 0.020 -KBT plan-1 C11 0.020 -KBT plan-1 C12 0.020 -KBT plan-1 C14 0.020 -KBT plan-1 C15 0.020 -KBT plan-1 C16 0.020 -KBT plan-1 C17 0.020 -KBT plan-1 C7 0.020 -KBT plan-1 C9 0.020 -KBT plan-1 H10 0.020 -KBT plan-1 H14 0.020 -KBT plan-1 H17 0.020 -KBT plan-2 C18 0.020 -KBT plan-2 C19 0.020 -KBT plan-2 C22 0.020 -KBT plan-2 C25 0.020 -KBT plan-2 C4 0.020 -KBT plan-2 C6 0.020 -KBT plan-2 C7 0.020 -KBT plan-2 HN24 0.020 -KBT plan-2 N24 0.020 -KBT plan-2 N5 0.020 -KBT plan-2 O23 0.020 -KBT plan-2 O26 0.020 -KBT plan-3 C6 0.020 -KBT plan-3 C7 0.020 -KBT plan-3 C9 0.020 -KBT plan-3 O8 0.020 +KBT plan-1 C10 0.020 +KBT plan-1 C11 0.020 +KBT plan-1 C12 0.020 +KBT plan-1 C14 0.020 +KBT plan-1 C15 0.020 +KBT plan-1 C16 0.020 +KBT plan-1 C17 0.020 +KBT plan-1 C7 0.020 +KBT plan-1 C9 0.020 +KBT plan-1 H10 0.020 +KBT plan-1 H14 0.020 +KBT plan-1 H17 0.020 +KBT plan-2 C18 0.020 +KBT plan-2 C19 0.020 +KBT plan-2 C22 0.020 +KBT plan-2 C25 0.020 +KBT plan-2 C4 0.020 +KBT plan-2 C6 0.020 +KBT plan-2 C7 0.020 +KBT plan-2 HN24 0.020 +KBT plan-2 N24 0.020 +KBT plan-2 N5 0.020 +KBT plan-2 O23 0.020 +KBT plan-2 O26 0.020 +KBT plan-3 C6 0.020 +KBT plan-3 C7 0.020 +KBT plan-3 C9 0.020 +KBT plan-3 O8 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KBT ring-1 C9 YES +KBT ring-1 C10 YES +KBT ring-1 C11 YES +KBT ring-1 C14 YES +KBT ring-1 C15 YES +KBT ring-1 C17 YES +KBT ring-2 N5 YES +KBT ring-2 C6 YES +KBT ring-2 C18 YES +KBT ring-2 C22 YES +KBT ring-2 N24 YES +KBT ring-2 C25 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -KBT SMILES_CANONICAL CACTVS 3.352 CCCCN1C(=O)NC(=O)C(=C1C(=O)c2cc(C)cc(c2)C#N)C(C)C -KBT SMILES CACTVS 3.352 CCCCN1C(=O)NC(=O)C(=C1C(=O)c2cc(C)cc(c2)C#N)C(C)C -KBT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 CCCCN1C(=C(C(=O)NC1=O)C(C)C)C(=O)c2cc(cc(c2)C#N)C -KBT SMILES "OpenEye OEToolkits" 1.7.0 CCCCN1C(=C(C(=O)NC1=O)C(C)C)C(=O)c2cc(cc(c2)C#N)C -KBT InChI InChI 1.03 InChI=1S/C20H23N3O3/c1-5-6-7-23-17(16(12(2)3)19(25)22-20(23)26)18(24)15-9-13(4)8-14(10-15)11-21/h8-10,12H,5-7H2,1-4H3,(H,22,25,26) -KBT InChIKey InChI 1.03 PPJRWFFVCKGABJ-UHFFFAOYSA-N +KBT SMILES_CANONICAL CACTVS 3.352 "CCCCN1C(=O)NC(=O)C(=C1C(=O)c2cc(C)cc(c2)C#N)C(C)C" +KBT SMILES CACTVS 3.352 "CCCCN1C(=O)NC(=O)C(=C1C(=O)c2cc(C)cc(c2)C#N)C(C)C" +KBT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCN1C(=C(C(=O)NC1=O)C(C)C)C(=O)c2cc(cc(c2)C#N)C" +KBT SMILES "OpenEye OEToolkits" 1.7.0 "CCCCN1C(=C(C(=O)NC1=O)C(C)C)C(=O)c2cc(cc(c2)C#N)C" +KBT InChI InChI 1.03 "InChI=1S/C20H23N3O3/c1-5-6-7-23-17(16(12(2)3)19(25)22-20(23)26)18(24)15-9-13(4)8-14(10-15)11-21/h8-10,12H,5-7H2,1-4H3,(H,22,25,26)" +KBT InChIKey InChI 1.03 PPJRWFFVCKGABJ-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KBT acedrg 243 "dictionary generator" -KBT acedrg_database 11 "data source" -KBT rdkit 2017.03.2 "Chemoinformatics tool" -KBT refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KBT acedrg 326 "dictionary generator" +KBT acedrg_database 12 "data source" +KBT rdkit 2023.03.3 "Chemoinformatics tool" +KBT servalcat 0.4.120 'optimization tool' diff --git a/k/KBZ.cif b/k/KBZ.cif index 1c230b3be..193562364 100644 --- a/k/KBZ.cif +++ b/k/KBZ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,65 +7,90 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -KBZ KBZ 4-cyanobenzenesulfonamide NON-POLYMER 18 12 . -# +KBZ KBZ 4-cyanobenzenesulfonamide NON-POLYMER 18 12 . + data_comp_KBZ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KBZ C4 C CR6 0 -5.334 2.380 16.081 -KBZ C5 C CR16 0 -6.153 3.478 15.887 -KBZ C6 C CR16 0 -5.707 4.540 15.120 -KBZ N1 N NT2 0 -5.236 -0.323 16.513 -KBZ N N NSP 0 -3.594 6.509 13.138 -KBZ C C CSP 0 -3.973 5.611 13.748 -KBZ O O O 0 -7.318 0.907 16.854 -KBZ C1 C CR6 0 -4.439 4.505 14.546 -KBZ C2 C CR16 0 -3.624 3.394 14.750 -KBZ C3 C CR16 0 -4.072 2.334 15.518 -KBZ O1 O O 0 -5.417 1.226 18.395 -KBZ S S S3 0 -5.905 1.026 17.062 -KBZ H1 H H 0 -7.013 3.503 16.277 -KBZ H2 H H 0 -6.266 5.284 14.990 -KBZ H3 H H 0 -4.497 -0.527 16.921 -KBZ H4 H H 0 -5.216 -0.363 15.645 -KBZ H5 H H 0 -2.766 3.359 14.368 -KBZ H6 H H 0 -3.518 1.581 15.656 +KBZ C4 C1 C CR6 0 -5.341 2.384 16.094 +KBZ C5 C2 C CR16 0 -6.169 3.479 15.879 +KBZ C6 C3 C CR16 0 -5.722 4.537 15.112 +KBZ N1 N1 N N32 0 -5.300 -0.330 16.488 +KBZ N N2 N NSP 0 -3.609 6.486 13.129 +KBZ C C4 C CSP 0 -3.979 5.610 13.763 +KBZ O O1 O O 0 -7.325 0.943 16.933 +KBZ C1 C5 C CR6 0 -4.445 4.506 14.562 +KBZ C2 C6 C CR16 0 -3.617 3.411 14.784 +KBZ C3 C7 C CR16 0 -4.064 2.352 15.551 +KBZ O1 O2 O O 0 -5.360 1.199 18.384 +KBZ S S1 S S3 0 -5.909 1.029 17.079 +KBZ H1 H1 H H 0 -7.029 3.498 16.250 +KBZ H2 H2 H H 0 -6.286 5.277 14.964 +KBZ H3 H3 H H 0 -5.564 -1.032 16.909 +KBZ H4 H4 H H 0 -5.329 -0.372 15.629 +KBZ H5 H5 H H 0 -2.751 3.385 14.413 +KBZ H6 H6 H H 0 -3.508 1.613 15.701 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KBZ C4 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +KBZ C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>} +KBZ C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +KBZ N1 N(SC[6a]OO)(H)2 +KBZ N N(CC[6a]) +KBZ C C(C[6a]C[6a]2)(N) +KBZ O O(SC[6a]NO) +KBZ C1 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +KBZ C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +KBZ C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>} +KBZ O1 O(SC[6a]NO) +KBZ S S(C[6a]C[6a]2)(NHH)(O)2 +KBZ H1 H(C[6a]C[6a]2) +KBZ H2 H(C[6a]C[6a]2) +KBZ H3 H(NHS) +KBZ H4 H(NHS) +KBZ H5 H(C[6a]C[6a]2) +KBZ H6 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KBZ N C TRIPLE n 1.149 0.0200 1.149 0.0200 -KBZ C C1 SINGLE n 1.441 0.0112 1.441 0.0112 -KBZ C6 C1 DOUBLE y 1.390 0.0100 1.390 0.0100 -KBZ C1 C2 SINGLE y 1.390 0.0100 1.390 0.0100 -KBZ C5 C6 SINGLE y 1.380 0.0100 1.380 0.0100 -KBZ C2 C3 DOUBLE y 1.380 0.0100 1.380 0.0100 -KBZ C4 C5 DOUBLE y 1.378 0.0100 1.378 0.0100 -KBZ C4 C3 SINGLE y 1.378 0.0100 1.378 0.0100 -KBZ C4 S SINGLE n 1.766 0.0100 1.766 0.0100 -KBZ N1 S SINGLE n 1.603 0.0110 1.603 0.0110 -KBZ O S DOUBLE n 1.433 0.0100 1.433 0.0100 -KBZ O1 S DOUBLE n 1.433 0.0100 1.433 0.0100 -KBZ C5 H1 SINGLE n 1.082 0.0130 0.945 0.0130 -KBZ C6 H2 SINGLE n 1.082 0.0130 0.940 0.0144 -KBZ N1 H3 SINGLE n 1.036 0.0160 0.869 0.0200 -KBZ N1 H4 SINGLE n 1.036 0.0160 0.869 0.0200 -KBZ C2 H5 SINGLE n 1.082 0.0130 0.940 0.0144 -KBZ C3 H6 SINGLE n 1.082 0.0130 0.945 0.0130 +KBZ N C TRIPLE n 1.143 0.0104 1.143 0.0104 +KBZ C C1 SINGLE n 1.440 0.0107 1.440 0.0107 +KBZ C6 C1 DOUBLE y 1.391 0.0100 1.391 0.0100 +KBZ C1 C2 SINGLE y 1.391 0.0100 1.391 0.0100 +KBZ C5 C6 SINGLE y 1.382 0.0100 1.382 0.0100 +KBZ C2 C3 DOUBLE y 1.382 0.0100 1.382 0.0100 +KBZ C4 C5 DOUBLE y 1.387 0.0100 1.387 0.0100 +KBZ C4 C3 SINGLE y 1.387 0.0100 1.387 0.0100 +KBZ C4 S SINGLE n 1.767 0.0100 1.767 0.0100 +KBZ N1 S SINGLE n 1.602 0.0108 1.602 0.0108 +KBZ O S DOUBLE n 1.426 0.0100 1.426 0.0100 +KBZ O1 S DOUBLE n 1.426 0.0100 1.426 0.0100 +KBZ C5 H1 SINGLE n 1.085 0.0150 0.937 0.0168 +KBZ C6 H2 SINGLE n 1.085 0.0150 0.943 0.0163 +KBZ N1 H3 SINGLE n 1.018 0.0520 0.860 0.0200 +KBZ N1 H4 SINGLE n 1.018 0.0520 0.860 0.0200 +KBZ C2 H5 SINGLE n 1.085 0.0150 0.943 0.0163 +KBZ C3 H6 SINGLE n 1.085 0.0150 0.937 0.0168 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -74,34 +98,35 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KBZ C5 C4 C3 120.388 1.50 -KBZ C5 C4 S 119.806 1.50 -KBZ C3 C4 S 119.806 1.50 -KBZ C6 C5 C4 119.448 1.50 -KBZ C6 C5 H1 120.326 1.50 -KBZ C4 C5 H1 120.231 1.50 -KBZ C1 C6 C5 120.332 1.50 -KBZ C1 C6 H2 120.238 1.50 -KBZ C5 C6 H2 119.430 1.50 -KBZ S N1 H3 113.070 3.00 -KBZ S N1 H4 113.070 3.00 -KBZ H3 N1 H4 115.993 3.00 -KBZ N C C1 177.968 1.50 -KBZ C C1 C6 119.980 1.50 -KBZ C C1 C2 119.981 1.50 -KBZ C6 C1 C2 120.041 1.50 -KBZ C1 C2 C3 120.332 1.50 -KBZ C1 C2 H5 120.238 1.50 -KBZ C3 C2 H5 119.430 1.50 -KBZ C2 C3 C4 119.448 1.50 -KBZ C2 C3 H6 120.326 1.50 -KBZ C4 C3 H6 120.231 1.50 -KBZ C4 S N1 108.480 1.50 -KBZ C4 S O 107.472 1.50 -KBZ C4 S O1 107.472 1.50 -KBZ N1 S O 107.154 1.50 -KBZ N1 S O1 107.154 1.50 -KBZ O S O1 118.954 1.50 +KBZ C5 C4 C3 120.637 1.50 +KBZ C5 C4 S 119.681 1.50 +KBZ C3 C4 S 119.681 1.50 +KBZ C6 C5 C4 119.559 1.50 +KBZ C6 C5 H1 120.279 1.50 +KBZ C4 C5 H1 120.162 1.50 +KBZ C1 C6 C5 120.021 1.50 +KBZ C1 C6 H2 120.377 1.50 +KBZ C5 C6 H2 119.602 1.50 +KBZ S N1 H3 113.417 3.00 +KBZ S N1 H4 113.417 3.00 +KBZ H3 N1 H4 116.246 3.00 +KBZ N C C1 180.000 3.00 +KBZ C C1 C6 119.899 1.50 +KBZ C C1 C2 119.899 1.50 +KBZ C6 C1 C2 120.203 1.50 +KBZ C1 C2 C3 120.021 1.50 +KBZ C1 C2 H5 120.377 1.50 +KBZ C3 C2 H5 119.602 1.50 +KBZ C2 C3 C4 119.559 1.50 +KBZ C2 C3 H6 120.279 1.50 +KBZ C4 C3 H6 120.162 1.50 +KBZ C4 S N1 108.409 1.50 +KBZ C4 S O 107.403 1.50 +KBZ C4 S O1 107.403 1.50 +KBZ N1 S O 107.150 1.50 +KBZ N1 S O1 107.150 1.50 +KBZ O S O1 119.006 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -112,15 +137,15 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KBZ const_sp2_sp2_3 S C4 C5 C6 180.000 5.0 2 -KBZ sp2_sp3_3 C5 C4 S N1 30.000 10.0 6 -KBZ const_22 C2 C3 C4 S 180.000 10.0 2 -KBZ const_sp2_sp2_5 C4 C5 C6 C1 0.000 5.0 2 -KBZ const_11 C C1 C6 C5 180.000 10.0 2 -KBZ sp3_sp3_2 H3 N1 S O -60.000 10.0 3 -KBZ other_tor_1 N C C1 C6 90.000 10.0 1 -KBZ const_15 C C1 C2 C3 180.000 10.0 2 -KBZ const_17 C1 C2 C3 C4 0.000 10.0 2 +KBZ const_0 S C4 C5 C6 180.000 0.0 1 +KBZ sp2_sp3_1 C5 C4 S N1 30.000 20.0 6 +KBZ const_1 C2 C3 C4 S 180.000 0.0 1 +KBZ const_2 C4 C5 C6 C1 0.000 0.0 1 +KBZ const_3 C C1 C6 C5 180.000 0.0 1 +KBZ sp3_sp3_1 H3 N1 S O -60.000 10.0 3 +KBZ const_4 C C1 C2 C3 180.000 0.0 1 +KBZ const_5 C1 C2 C3 C4 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -129,42 +154,57 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -KBZ chir_1 S O O1 N1 both +KBZ chir_1 S O O1 N1 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -KBZ plan-1 C 0.020 -KBZ plan-1 C1 0.020 -KBZ plan-1 C2 0.020 -KBZ plan-1 C3 0.020 -KBZ plan-1 C4 0.020 -KBZ plan-1 C5 0.020 -KBZ plan-1 C6 0.020 -KBZ plan-1 H1 0.020 -KBZ plan-1 H2 0.020 -KBZ plan-1 H5 0.020 -KBZ plan-1 H6 0.020 -KBZ plan-1 S 0.020 +KBZ plan-1 C 0.020 +KBZ plan-1 C1 0.020 +KBZ plan-1 C2 0.020 +KBZ plan-1 C3 0.020 +KBZ plan-1 C4 0.020 +KBZ plan-1 C5 0.020 +KBZ plan-1 C6 0.020 +KBZ plan-1 H1 0.020 +KBZ plan-1 H2 0.020 +KBZ plan-1 H5 0.020 +KBZ plan-1 H6 0.020 +KBZ plan-1 S 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KBZ ring-1 C4 YES +KBZ ring-1 C5 YES +KBZ ring-1 C6 YES +KBZ ring-1 C1 YES +KBZ ring-1 C2 YES +KBZ ring-1 C3 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -KBZ InChI InChI 1.03 InChI=1S/C7H6N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,(H2,9,10,11) -KBZ InChIKey InChI 1.03 UZECCNDOASGYNH-UHFFFAOYSA-N -KBZ SMILES_CANONICAL CACTVS 3.385 N[S](=O)(=O)c1ccc(cc1)C#N -KBZ SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(cc1)C#N -KBZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(ccc1C#N)S(=O)(=O)N -KBZ SMILES "OpenEye OEToolkits" 2.0.7 c1cc(ccc1C#N)S(=O)(=O)N +KBZ InChI InChI 1.03 "InChI=1S/C7H6N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,(H2,9,10,11)" +KBZ InChIKey InChI 1.03 UZECCNDOASGYNH-UHFFFAOYSA-N +KBZ SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)C#N" +KBZ SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)C#N" +KBZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C#N)S(=O)(=O)N" +KBZ SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C#N)S(=O)(=O)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KBZ acedrg 243 "dictionary generator" -KBZ acedrg_database 11 "data source" -KBZ rdkit 2017.03.2 "Chemoinformatics tool" -KBZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KBZ acedrg 326 "dictionary generator" +KBZ acedrg_database 12 "data source" +KBZ rdkit 2023.03.3 "Chemoinformatics tool" +KBZ servalcat 0.4.120 'optimization tool' diff --git a/k/KDV.cif b/k/KDV.cif index 4449513fa..523c13608 100644 --- a/k/KDV.cif +++ b/k/KDV.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,66 +7,91 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -KDV KDV quinoline-3-carbonitrile NON-POLYMER 18 12 . -# +KDV KDV quinoline-3-carbonitrile NON-POLYMER 18 12 . + data_comp_KDV -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KDV C2 C CSP 0 16.122 -5.118 3.835 -KDV C3 C CR6 0 14.802 -4.543 3.795 -KDV C6 C CR66 0 12.253 -3.460 3.905 -KDV C7 C CR16 0 10.950 -2.904 3.952 -KDV C8 C CR16 0 10.338 -2.487 2.803 -KDV C10 C CR16 0 12.242 -3.130 1.480 -KDV C11 C CR66 0 12.908 -3.573 2.648 -KDV C12 C CR16 0 14.210 -4.131 2.620 -KDV N1 N NSP 0 17.175 -5.578 3.826 -KDV C4 C CR16 0 14.057 -4.389 5.038 -KDV N5 N NRD6 0 12.840 -3.870 5.079 -KDV C9 C CR16 0 10.987 -2.600 1.560 -KDV H14 H H 0 10.507 -2.825 4.780 -KDV H15 H H 0 9.470 -2.118 2.846 -KDV H17 H H 0 12.667 -3.201 0.642 -KDV H18 H H 0 14.670 -4.219 1.800 -KDV H13 H H 0 14.455 -4.668 5.841 -KDV H16 H H 0 10.551 -2.306 0.775 +KDV C2 C1 C CSP 0 3.435 0.575 1.151 +KDV C3 C2 C CR6 0 2.074 0.201 0.864 +KDV C6 C3 C CR66 0 -0.525 -0.650 0.467 +KDV C7 C4 C CR16 0 -1.852 -1.075 0.255 +KDV C8 C5 C CR16 0 -2.596 -0.524 -0.746 +KDV C10 C6 C CR16 0 -0.781 0.900 -1.396 +KDV C11 C7 C CR66 0 0.018 0.355 -0.373 +KDV C12 C8 C CR16 0 1.340 0.768 -0.149 +KDV N1 N1 N NSP 0 4.515 0.873 1.379 +KDV C4 C9 C CR16 0 1.427 -0.820 1.669 +KDV N5 N2 N N20 0 0.198 -1.224 1.483 +KDV C9 C10 C CR16 0 -2.059 0.469 -1.576 +KDV H14 H14 H H 0 -2.222 -1.743 0.809 +KDV H15 H15 H H 0 -3.484 -0.816 -0.881 +KDV H17 H17 H H 0 -0.431 1.567 -1.959 +KDV H18 H18 H H 0 1.725 1.436 -0.696 +KDV H13 H13 H H 0 1.918 -1.218 2.367 +KDV H16 H16 H H 0 -2.586 0.841 -2.265 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KDV C2 C(C[6a]C[6a]2)(N) +KDV C3 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(CN){2|C<3>} +KDV C6 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){2|C<3>,4|H<1>} +KDV C7 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +KDV C8 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +KDV C10 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +KDV C11 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{1|C<2>,2|C<3>,2|H<1>} +KDV C12 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|H<1>} +KDV N1 N(CC[6a]) +KDV C4 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +KDV N5 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>} +KDV C9 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KDV H14 H(C[6a]C[6a,6a]C[6a]) +KDV H15 H(C[6a]C[6a]2) +KDV H17 H(C[6a]C[6a,6a]C[6a]) +KDV H18 H(C[6a]C[6a,6a]C[6a]) +KDV H13 H(C[6a]C[6a]N[6a]) +KDV H16 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KDV C10 C9 SINGLE y 1.361 0.0102 1.361 0.0102 -KDV C10 C11 DOUBLE y 1.412 0.0100 1.412 0.0100 -KDV C8 C9 DOUBLE y 1.401 0.0132 1.401 0.0132 -KDV C11 C12 SINGLE y 1.415 0.0115 1.415 0.0115 -KDV C3 C12 DOUBLE y 1.378 0.0100 1.378 0.0100 -KDV C6 C11 SINGLE y 1.416 0.0100 1.416 0.0100 -KDV C7 C8 SINGLE y 1.363 0.0103 1.363 0.0103 -KDV C2 C3 SINGLE n 1.440 0.0102 1.440 0.0102 -KDV C3 C4 SINGLE y 1.447 0.0174 1.447 0.0174 -KDV C2 N1 TRIPLE n 1.149 0.0200 1.149 0.0200 -KDV C6 C7 DOUBLE y 1.414 0.0100 1.414 0.0100 -KDV C6 N5 SINGLE y 1.370 0.0100 1.370 0.0100 -KDV C4 N5 DOUBLE y 1.318 0.0100 1.318 0.0100 -KDV C7 H14 SINGLE n 1.082 0.0130 0.943 0.0197 -KDV C8 H15 SINGLE n 1.082 0.0130 0.944 0.0200 -KDV C10 H17 SINGLE n 1.082 0.0130 0.942 0.0169 -KDV C12 H18 SINGLE n 1.082 0.0130 0.945 0.0200 -KDV C4 H13 SINGLE n 1.082 0.0130 0.939 0.0101 -KDV C9 H16 SINGLE n 1.082 0.0130 0.944 0.0184 +KDV C10 C9 SINGLE y 1.360 0.0112 1.360 0.0112 +KDV C10 C11 DOUBLE y 1.407 0.0200 1.407 0.0200 +KDV C8 C9 DOUBLE y 1.401 0.0145 1.401 0.0145 +KDV C11 C12 SINGLE y 1.405 0.0100 1.405 0.0100 +KDV C3 C12 DOUBLE y 1.376 0.0106 1.376 0.0106 +KDV C6 C11 SINGLE y 1.418 0.0100 1.418 0.0100 +KDV C7 C8 SINGLE y 1.364 0.0110 1.364 0.0110 +KDV C2 C3 SINGLE n 1.441 0.0105 1.441 0.0105 +KDV C3 C4 SINGLE y 1.453 0.0200 1.453 0.0200 +KDV C2 N1 TRIPLE n 1.143 0.0104 1.143 0.0104 +KDV C6 C7 DOUBLE y 1.409 0.0106 1.409 0.0106 +KDV C6 N5 SINGLE y 1.371 0.0100 1.371 0.0100 +KDV C4 N5 DOUBLE y 1.306 0.0100 1.306 0.0100 +KDV C7 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +KDV C8 H15 SINGLE n 1.085 0.0150 0.944 0.0200 +KDV C10 H17 SINGLE n 1.085 0.0150 0.941 0.0175 +KDV C12 H18 SINGLE n 1.085 0.0150 0.945 0.0200 +KDV C4 H13 SINGLE n 1.085 0.0150 0.941 0.0114 +KDV C9 H16 SINGLE n 1.085 0.0150 0.944 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -75,35 +99,36 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KDV C3 C2 N1 177.968 1.50 -KDV C12 C3 C2 122.211 1.50 -KDV C12 C3 C4 119.637 2.06 -KDV C2 C3 C4 118.152 3.00 -KDV C11 C6 C7 119.218 1.50 -KDV C11 C6 N5 121.870 1.50 -KDV C7 C6 N5 118.911 1.50 -KDV C8 C7 C6 120.273 1.50 -KDV C8 C7 H14 120.147 1.50 -KDV C6 C7 H14 119.579 1.50 -KDV C9 C8 C7 120.760 1.50 -KDV C9 C8 H15 119.694 1.50 -KDV C7 C8 H15 119.547 1.50 -KDV C9 C10 C11 120.329 1.50 -KDV C9 C10 H17 119.756 1.50 -KDV C11 C10 H17 119.915 1.50 -KDV C10 C11 C12 122.331 1.50 -KDV C10 C11 C6 119.055 1.50 -KDV C12 C11 C6 118.614 1.50 -KDV C11 C12 C3 120.494 1.50 -KDV C11 C12 H18 119.718 1.50 -KDV C3 C12 H18 119.788 1.50 -KDV C3 C4 N5 122.151 1.50 -KDV C3 C4 H13 119.021 1.50 -KDV N5 C4 H13 118.828 1.50 -KDV C6 N5 C4 117.234 1.50 -KDV C10 C9 C8 120.359 1.50 -KDV C10 C9 H16 119.851 1.50 -KDV C8 C9 H16 119.795 1.50 +KDV C3 C2 N1 180.000 3.00 +KDV C12 C3 C2 122.494 2.79 +KDV C12 C3 C4 118.196 1.50 +KDV C2 C3 C4 119.310 2.01 +KDV C11 C6 C7 119.291 1.50 +KDV C11 C6 N5 121.715 1.50 +KDV C7 C6 N5 118.994 1.50 +KDV C8 C7 C6 120.245 1.50 +KDV C8 C7 H14 120.128 1.50 +KDV C6 C7 H14 119.624 1.50 +KDV C9 C8 C7 120.745 1.50 +KDV C9 C8 H15 119.708 1.50 +KDV C7 C8 H15 119.546 1.50 +KDV C9 C10 C11 120.320 1.50 +KDV C9 C10 H17 119.750 1.50 +KDV C11 C10 H17 119.930 1.50 +KDV C10 C11 C12 122.343 1.50 +KDV C10 C11 C6 119.051 1.50 +KDV C12 C11 C6 118.606 1.50 +KDV C11 C12 C3 120.705 1.50 +KDV C11 C12 H18 119.605 1.50 +KDV C3 C12 H18 119.690 1.50 +KDV C3 C4 N5 123.678 1.50 +KDV C3 C4 H13 118.542 1.50 +KDV N5 C4 H13 117.780 1.50 +KDV C6 N5 C4 117.101 1.50 +KDV C10 C9 C8 120.348 1.50 +KDV C10 C9 H16 119.842 1.50 +KDV C8 C9 H16 119.812 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -114,59 +139,85 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KDV other_tor_1 N1 C2 C3 C12 90.000 10.0 1 -KDV const_22 C11 C12 C3 C2 180.000 10.0 2 -KDV const_35 C2 C3 C4 N5 180.000 10.0 2 -KDV const_29 C11 C6 N5 C4 0.000 10.0 2 -KDV const_37 C11 C6 C7 C8 0.000 10.0 2 -KDV const_sp2_sp2_1 C10 C11 C6 C7 0.000 5.0 2 -KDV const_17 C6 C7 C8 C9 0.000 10.0 2 -KDV const_13 C7 C8 C9 C10 0.000 10.0 2 -KDV const_sp2_sp2_9 C11 C10 C9 C8 0.000 5.0 2 -KDV const_sp2_sp2_6 C9 C10 C11 C12 180.000 5.0 2 -KDV const_27 C10 C11 C12 C3 180.000 10.0 2 -KDV const_31 C3 C4 N5 C6 0.000 10.0 2 +KDV const_0 C11 C12 C3 C2 180.000 0.0 1 +KDV const_1 C2 C3 C4 N5 180.000 0.0 1 +KDV const_2 C11 C6 N5 C4 0.000 0.0 1 +KDV const_3 C11 C6 C7 C8 0.000 0.0 1 +KDV const_4 C10 C11 C6 C7 0.000 0.0 1 +KDV const_5 C6 C7 C8 C9 0.000 0.0 1 +KDV const_6 C7 C8 C9 C10 0.000 0.0 1 +KDV const_7 C11 C10 C9 C8 0.000 0.0 1 +KDV const_8 C9 C10 C11 C12 180.000 0.0 1 +KDV const_9 C10 C11 C12 C3 180.000 0.0 1 +KDV const_10 C3 C4 N5 C6 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -KDV plan-1 C10 0.020 -KDV plan-1 C11 0.020 -KDV plan-1 C12 0.020 -KDV plan-1 C2 0.020 -KDV plan-1 C3 0.020 -KDV plan-1 C4 0.020 -KDV plan-1 C6 0.020 -KDV plan-1 C7 0.020 -KDV plan-1 C8 0.020 -KDV plan-1 C9 0.020 -KDV plan-1 H13 0.020 -KDV plan-1 H14 0.020 -KDV plan-1 H15 0.020 -KDV plan-1 H16 0.020 -KDV plan-1 H17 0.020 -KDV plan-1 H18 0.020 -KDV plan-1 N5 0.020 +KDV plan-1 C10 0.020 +KDV plan-1 C11 0.020 +KDV plan-1 C12 0.020 +KDV plan-1 C2 0.020 +KDV plan-1 C3 0.020 +KDV plan-1 C4 0.020 +KDV plan-1 C6 0.020 +KDV plan-1 C7 0.020 +KDV plan-1 H13 0.020 +KDV plan-1 H18 0.020 +KDV plan-1 N5 0.020 +KDV plan-2 C10 0.020 +KDV plan-2 C11 0.020 +KDV plan-2 C12 0.020 +KDV plan-2 C6 0.020 +KDV plan-2 C7 0.020 +KDV plan-2 C8 0.020 +KDV plan-2 C9 0.020 +KDV plan-2 H14 0.020 +KDV plan-2 H15 0.020 +KDV plan-2 H16 0.020 +KDV plan-2 H17 0.020 +KDV plan-2 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KDV ring-1 C3 YES +KDV ring-1 C6 YES +KDV ring-1 C11 YES +KDV ring-1 C12 YES +KDV ring-1 C4 YES +KDV ring-1 N5 YES +KDV ring-2 C6 YES +KDV ring-2 C7 YES +KDV ring-2 C8 YES +KDV ring-2 C10 YES +KDV ring-2 C11 YES +KDV ring-2 C9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -KDV SMILES ACDLabs 12.01 C(c2cnc1ccccc1c2)#N -KDV InChI InChI 1.03 InChI=1S/C10H6N2/c11-6-8-5-9-3-1-2-4-10(9)12-7-8/h1-5,7H -KDV InChIKey InChI 1.03 QZZYYBQGTSGDPP-UHFFFAOYSA-N -KDV SMILES_CANONICAL CACTVS 3.385 N#Cc1cnc2ccccc2c1 -KDV SMILES CACTVS 3.385 N#Cc1cnc2ccccc2c1 -KDV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1ccc2c(c1)cc(cn2)C#N -KDV SMILES "OpenEye OEToolkits" 2.0.6 c1ccc2c(c1)cc(cn2)C#N +KDV SMILES ACDLabs 12.01 "C(c2cnc1ccccc1c2)#N" +KDV InChI InChI 1.03 "InChI=1S/C10H6N2/c11-6-8-5-9-3-1-2-4-10(9)12-7-8/h1-5,7H" +KDV InChIKey InChI 1.03 QZZYYBQGTSGDPP-UHFFFAOYSA-N +KDV SMILES_CANONICAL CACTVS 3.385 "N#Cc1cnc2ccccc2c1" +KDV SMILES CACTVS 3.385 "N#Cc1cnc2ccccc2c1" +KDV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cc(cn2)C#N" +KDV SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cc(cn2)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KDV acedrg 243 "dictionary generator" -KDV acedrg_database 11 "data source" -KDV rdkit 2017.03.2 "Chemoinformatics tool" -KDV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KDV acedrg 326 "dictionary generator" +KDV acedrg_database 12 "data source" +KDV rdkit 2023.03.3 "Chemoinformatics tool" +KDV servalcat 0.4.120 'optimization tool' diff --git a/k/KDW.cif b/k/KDW.cif index 43978f36d..41eddd5b6 100644 --- a/k/KDW.cif +++ b/k/KDW.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,286 +7,419 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -KDW KDW ~{N}-[2-[[4-[[3-[3-[[4-[(2-acetamidoethylamino)methyl]-5-[(5-cyanopyridin-3-yl)methoxy]-2-methyl-phenoxy]methyl]-2-methyl-phenyl]-2-methyl-phenyl]methoxy]-2-[(5-cyanopyridin-3-yl)methoxy]-5-methyl-phenyl]methylamino]ethyl]ethanamide NON-POLYMER 126 68 . -# +KDW KDW "~{N}-[2-[[4-[[3-[3-[[4-[(2-acetamidoethylamino)methyl]-5-[(5-cyanopyridin-3-yl)methoxy]-2-methyl-phenoxy]methyl]-2-methyl-phenyl]-2-methyl-phenyl]methoxy]-2-[(5-cyanopyridin-3-yl)methoxy]-5-methyl-phenyl]methylamino]ethyl]ethanamide" NON-POLYMER 126 68 . + data_comp_KDW -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KDW N1 N NT1 0 -2.474 -29.052 -6.215 -KDW N3 N NSP 0 3.600 -30.921 -4.427 -KDW C4 C CH2 0 -3.417 -27.943 -6.227 -KDW C5 C CR6 0 -3.173 -26.965 -7.352 -KDW C6 C CR6 0 -2.029 -26.156 -7.362 -KDW C7 C CH2 0 0.217 -26.648 -6.599 -KDW C8 C CR6 0 0.884 -27.110 -5.339 -KDW C10 C CR16 0 2.088 -27.884 -2.977 -KDW C13 C CSP 0 2.922 -29.954 -3.991 -KDW C15 C CR6 0 -2.715 -25.147 -9.445 -KDW C1 C C 0 -2.978 -32.740 -3.688 -KDW C11 C CR6 0 2.193 -28.716 -4.094 -KDW C12 C CR16 0 1.579 -28.311 -5.283 -KDW C14 C CR16 0 -1.803 -25.249 -8.395 -KDW C16 C CH2 0 -1.297 -24.201 -11.183 -KDW C2 C CH2 0 -3.751 -30.791 -4.994 -KDW C3 C CH2 0 -2.535 -29.880 -4.999 -KDW C9 C CR16 0 0.844 -26.357 -4.167 -KDW N2 N NRD6 0 1.426 -26.723 -3.008 -KDW O1 O O2 0 -1.142 -26.289 -6.309 -KDW O2 O O2 0 -2.560 -24.267 -10.502 -KDW O3 O O2 0 -1.436 -23.053 -20.312 -KDW N N NH1 0 -3.761 -31.662 -3.825 -KDW C C CH3 0 -3.137 -33.520 -2.422 -KDW O O O 0 -2.170 -33.077 -4.552 -KDW C17 C CR6 0 -1.414 -23.276 -12.365 -KDW C18 C CR16 0 -0.940 -21.968 -12.239 -KDW C19 C CR16 0 -1.021 -21.067 -13.287 -KDW C20 C CR16 0 -1.586 -21.469 -14.485 -KDW C21 C CR6 0 -2.072 -22.770 -14.661 -KDW C22 C CR6 0 -1.992 -23.687 -13.588 -KDW C23 C CH3 0 -2.509 -25.106 -13.728 -KDW C24 C CR6 0 -2.675 -23.126 -15.991 -KDW C25 C CR16 0 -4.069 -23.084 -16.107 -KDW C26 C CR16 0 -4.704 -23.401 -17.296 -KDW C27 C CR16 0 -3.944 -23.765 -18.393 -KDW C28 C CR6 0 -2.550 -23.823 -18.327 -KDW C29 C CR6 0 -1.899 -23.498 -17.114 -KDW C30 C CH3 0 -0.385 -23.558 -17.036 -KDW C31 C CH2 0 -1.796 -24.229 -19.566 -KDW C32 C CR6 0 -1.040 -23.213 -21.627 -KDW C33 C CR16 0 0.291 -23.362 -22.003 -KDW C34 C CR6 0 0.619 -23.524 -23.347 -KDW C35 C CR6 0 -0.376 -23.536 -24.335 -KDW C36 C CH2 0 -0.019 -23.713 -25.794 -KDW C37 C CH2 0 -0.330 -21.528 -26.867 -KDW C38 C CH2 0 -0.717 -21.769 -28.311 -KDW C39 C C 0 1.038 -20.554 -29.552 -KDW C40 C CH3 0 2.213 -20.676 -30.471 -KDW C41 C CR16 0 -1.705 -23.387 -23.935 -KDW C42 C CR6 0 -2.070 -23.225 -22.599 -KDW C43 C CH3 0 -3.511 -23.066 -22.199 -KDW C44 C CH2 0 2.654 -24.828 -23.311 -KDW C45 C CR6 0 3.976 -24.876 -24.014 -KDW C46 C CR16 0 4.253 -25.821 -24.998 -KDW C47 C CR16 0 6.384 -25.031 -25.357 -KDW C48 C CR6 0 6.213 -24.041 -24.387 -KDW C49 C CR16 0 4.989 -23.974 -23.715 -KDW C50 C CSP 0 7.290 -23.127 -24.109 -KDW C51 C CR6 0 -3.885 -25.948 -9.459 -KDW C52 C CR16 0 -4.078 -26.842 -8.406 -KDW C53 C CH3 0 -4.887 -25.848 -10.577 -KDW N4 N NT1 0 0.616 -22.554 -26.407 -KDW N5 N NH1 0 0.441 -21.698 -29.194 -KDW N6 N NRD6 0 5.423 -25.909 -25.661 -KDW N7 N NSP 0 8.159 -22.419 -23.857 -KDW O4 O O 0 0.650 -19.458 -29.151 -KDW O5 O O2 0 1.932 -23.671 -23.754 -KDW H1 H H 0 -2.639 -29.568 -6.922 -KDW H3 H H 0 -3.360 -27.463 -5.373 -KDW H4 H H 0 -4.326 -28.301 -6.307 -KDW H5 H H 0 0.236 -27.362 -7.269 -KDW H6 H H 0 0.691 -25.873 -6.962 -KDW H7 H H 0 2.500 -28.151 -2.171 -KDW H8 H H 0 1.633 -28.854 -6.054 -KDW H9 H H 0 -1.024 -24.710 -8.388 -KDW H10 H H 0 -1.030 -25.096 -11.472 -KDW H11 H H 0 -0.613 -23.868 -10.568 -KDW H12 H H 0 -3.753 -31.338 -5.807 -KDW H13 H H 0 -4.565 -30.249 -4.995 -KDW H14 H H 0 -2.561 -29.302 -4.208 -KDW H15 H H 0 -1.723 -30.426 -4.941 -KDW H16 H H 0 0.379 -25.541 -4.185 -KDW H17 H H 0 -4.313 -31.462 -3.178 -KDW H18 H H 0 -4.081 -33.657 -2.240 -KDW H19 H H 0 -2.736 -33.031 -1.685 -KDW H20 H H 0 -2.699 -34.382 -2.512 -KDW H21 H H 0 -0.556 -21.695 -11.423 -KDW H22 H H 0 -0.694 -20.186 -13.185 -KDW H23 H H 0 -1.640 -20.857 -15.201 -KDW H24 H H 0 -1.774 -25.730 -13.617 -KDW H25 H H 0 -2.910 -25.242 -14.599 -KDW H26 H H 0 -3.176 -25.274 -13.044 -KDW H27 H H 0 -4.586 -22.836 -15.358 -KDW H28 H H 0 -5.646 -23.368 -17.357 -KDW H29 H H 0 -4.374 -23.981 -19.203 -KDW H30 H H 0 -0.070 -23.216 -16.186 -KDW H31 H H 0 -0.003 -23.022 -17.751 -KDW H32 H H 0 -0.093 -24.478 -17.137 -KDW H33 H H 0 -0.988 -24.732 -19.330 -KDW H34 H H 0 -2.362 -24.810 -20.120 -KDW H35 H H 0 0.974 -23.354 -21.345 -KDW H36 H H 0 -0.836 -23.927 -26.295 -KDW H37 H H 0 0.584 -24.482 -25.879 -KDW H38 H H 0 -1.136 -21.540 -26.308 -KDW H39 H H 0 0.081 -20.642 -26.783 -KDW H40 H H 0 -1.378 -21.102 -28.587 -KDW H41 H H 0 -1.130 -22.653 -28.392 -KDW H42 H H 0 2.674 -19.823 -30.527 -KDW H43 H H 0 1.909 -20.935 -31.356 -KDW H44 H H 0 2.824 -21.350 -30.131 -KDW H45 H H 0 -2.384 -23.396 -24.591 -KDW H46 H H 0 -3.778 -23.813 -21.640 -KDW H47 H H 0 -4.072 -23.042 -22.991 -KDW H48 H H 0 -3.621 -22.238 -21.703 -KDW H49 H H 0 2.792 -24.780 -22.344 -KDW H50 H H 0 2.139 -25.636 -23.510 -KDW H51 H H 0 3.580 -26.441 -25.215 -KDW H52 H H 0 7.208 -25.082 -25.814 -KDW H53 H H 0 4.844 -23.315 -23.054 -KDW H54 H H 0 -4.852 -27.383 -8.410 -KDW H55 H H 0 -5.696 -26.328 -10.336 -KDW H56 H H 0 -4.513 -26.236 -11.384 -KDW H57 H H 0 -5.106 -24.916 -10.738 -KDW H58 H H 0 1.173 -22.168 -25.828 -KDW H60 H H 0 0.760 -22.450 -29.504 +KDW N1 N1 N N31 0 -4.500 -29.558 -6.899 +KDW N3 N2 N NSP 0 0.963 -31.896 -4.254 +KDW C4 C1 C CH2 0 -5.044 -28.170 -6.748 +KDW C5 C2 C CR6 0 -4.563 -27.194 -7.792 +KDW C6 C3 C CR6 0 -3.273 -26.661 -7.739 +KDW C7 C4 C CH2 0 -1.129 -26.700 -6.457 +KDW C8 C5 C CR6 0 -0.592 -27.417 -5.252 +KDW C10 C6 C CR16 0 0.395 -28.666 -3.011 +KDW C13 C7 C CSP 0 0.658 -30.795 -4.227 +KDW C15 C8 C CR6 0 -3.691 -25.378 -9.742 +KDW C1 C9 C C 0 -2.925 -31.923 -3.181 +KDW C11 C10 C CR6 0 0.273 -29.404 -4.192 +KDW C12 C11 C CR16 0 -0.229 -28.753 -5.318 +KDW C14 C12 C CR16 0 -2.835 -25.764 -8.712 +KDW C16 C13 C CH2 0 -2.050 -23.968 -10.987 +KDW C2 C14 C CH2 0 -4.494 -30.944 -4.834 +KDW C3 C15 C CH2 0 -3.669 -30.143 -5.814 +KDW C9 C16 C CR16 0 -0.427 -26.782 -4.032 +KDW N2 N3 N N20 0 0.052 -27.378 -2.931 +KDW O1 O1 O O 0 -2.501 -27.103 -6.672 +KDW O2 O2 O O 0 -3.376 -24.499 -10.768 +KDW O3 O3 O O 0 -1.524 -23.847 -20.911 +KDW N N4 N NH1 0 -3.870 -31.027 -3.505 +KDW C C17 C CH3 0 -2.367 -31.866 -1.763 +KDW O O4 O O 0 -2.501 -32.770 -3.990 +KDW C17 C18 C CR6 0 -2.035 -23.181 -12.281 +KDW C18 C19 C CR16 0 -1.806 -21.807 -12.192 +KDW C19 C20 C CR16 0 -1.781 -21.010 -13.313 +KDW C20 C21 C CR16 0 -1.966 -21.580 -14.552 +KDW C21 C22 C CR6 0 -2.258 -22.938 -14.700 +KDW C22 C23 C CR6 0 -2.244 -23.768 -13.551 +KDW C23 C24 C CH3 0 -2.491 -25.263 -13.671 +KDW C24 C25 C CR6 0 -2.434 -23.461 -16.102 +KDW C25 C26 C CR16 0 -3.751 -23.815 -16.406 +KDW C26 C27 C CR16 0 -4.111 -24.258 -17.657 +KDW C27 C28 C CR16 0 -3.178 -24.266 -18.666 +KDW C28 C29 C CR6 0 -1.868 -23.832 -18.449 +KDW C29 C30 C CR6 0 -1.499 -23.365 -17.164 +KDW C30 C31 C CH3 0 -0.062 -22.952 -16.897 +KDW C31 C32 C CH2 0 -0.892 -23.877 -19.610 +KDW C32 C33 C CR6 0 -0.813 -23.908 -22.102 +KDW C33 C34 C CR16 0 0.564 -24.096 -22.216 +KDW C34 C35 C CR6 0 1.161 -24.146 -23.474 +KDW C35 C36 C CR6 0 0.391 -24.015 -24.630 +KDW C36 C37 C CH2 0 1.037 -24.062 -25.991 +KDW C37 C38 C CH2 0 1.183 -21.586 -26.659 +KDW C38 C39 C CH2 0 0.870 -21.482 -28.147 +KDW C39 C40 C C 0 2.799 -20.336 -29.205 +KDW C40 C41 C CH3 0 4.052 -20.475 -30.063 +KDW C41 C42 C CR16 0 -0.980 -23.827 -24.492 +KDW C42 C43 C CR6 0 -1.608 -23.781 -23.252 +KDW C43 C44 C CH3 0 -3.095 -23.575 -23.132 +KDW C44 C45 C CH2 0 3.487 -24.495 -22.632 +KDW C45 C46 C CR6 0 4.860 -24.645 -23.223 +KDW C46 C47 C CR16 0 5.493 -25.875 -23.309 +KDW C47 C48 C CR16 0 7.376 -24.990 -24.278 +KDW C48 C49 C CR6 0 6.835 -23.701 -24.238 +KDW C49 C50 C CR16 0 5.559 -23.547 -23.699 +KDW C50 C51 C CSP 0 7.587 -22.578 -24.745 +KDW C51 C52 C CR6 0 -4.990 -25.904 -9.819 +KDW C52 C53 C CR16 0 -5.394 -26.802 -8.836 +KDW C53 C54 C CH3 0 -5.911 -25.498 -10.939 +KDW N4 N5 N N31 0 1.873 -22.862 -26.281 +KDW N5 N6 N NH1 0 2.075 -21.444 -28.988 +KDW N6 N7 N N20 0 6.717 -26.058 -23.821 +KDW N7 N8 N NSP 0 8.183 -21.689 -25.146 +KDW O4 O5 O O 0 2.479 -19.227 -28.734 +KDW O5 O6 O O 0 2.522 -24.323 -23.696 +KDW H1 H1 H H 0 -4.019 -29.618 -7.646 +KDW H3 H3 H H 0 -6.026 -28.222 -6.791 +KDW H4 H4 H H 0 -4.815 -27.822 -5.857 +KDW H5 H5 H H 0 -0.590 -26.925 -7.244 +KDW H6 H6 H H 0 -1.086 -25.730 -6.321 +KDW H7 H7 H H 0 0.733 -29.091 -2.239 +KDW H8 H8 H H 0 -0.325 -29.221 -6.134 +KDW H9 H9 H H 0 -1.964 -25.405 -8.666 +KDW H10 H10 H H 0 -1.805 -23.393 -10.231 +KDW H11 H11 H H 0 -1.398 -24.699 -11.029 +KDW H12 H12 H H 0 -4.627 -31.847 -5.188 +KDW H13 H13 H H 0 -5.375 -30.528 -4.743 +KDW H14 H14 H H 0 -3.197 -29.429 -5.332 +KDW H15 H15 H H 0 -2.991 -30.730 -6.212 +KDW H16 H16 H H 0 -0.669 -25.869 -3.972 +KDW H17 H17 H H 0 -4.155 -30.449 -2.911 +KDW H18 H18 H H 0 -2.626 -31.036 -1.334 +KDW H19 H19 H H 0 -1.400 -31.920 -1.793 +KDW H20 H20 H H 0 -2.712 -32.612 -1.249 +KDW H21 H21 H H 0 -1.664 -21.415 -11.345 +KDW H22 H22 H H 0 -1.622 -20.082 -13.235 +KDW H23 H23 H H 0 -1.969 -21.027 -15.318 +KDW H24 H24 H H 0 -1.871 -25.751 -13.106 +KDW H25 H25 H H 0 -2.356 -25.559 -14.584 +KDW H26 H26 H H 0 -3.402 -25.465 -13.400 +KDW H27 H27 H H 0 -4.391 -23.825 -15.713 +KDW H28 H28 H H 0 -4.996 -24.546 -17.824 +KDW H29 H29 H H 0 -3.434 -24.561 -19.524 +KDW H30 H30 H H 0 0.104 -22.888 -15.945 +KDW H31 H31 H H 0 0.113 -22.090 -17.311 +KDW H32 H32 H H 0 0.549 -23.615 -17.259 +KDW H33 H33 H H 0 -0.282 -23.114 -19.558 +KDW H34 H34 H H 0 -0.354 -24.693 -19.537 +KDW H35 H35 H H 0 1.092 -24.188 -21.439 +KDW H36 H36 H H 0 1.604 -24.863 -26.049 +KDW H37 H37 H H 0 0.341 -24.144 -26.681 +KDW H38 H38 H H 0 0.345 -21.503 -26.153 +KDW H39 H39 H H 0 1.754 -20.830 -26.405 +KDW H40 H40 H H 0 0.325 -22.251 -28.411 +KDW H41 H41 H H 0 0.339 -20.675 -28.308 +KDW H42 H42 H H 0 4.201 -21.405 -30.291 +KDW H43 H43 H H 0 4.819 -20.142 -29.573 +KDW H44 H44 H H 0 3.947 -19.961 -30.877 +KDW H45 H45 H H 0 -1.510 -23.737 -25.271 +KDW H46 H46 H H 0 -3.486 -24.303 -22.620 +KDW H47 H47 H H 0 -3.502 -23.551 -24.015 +KDW H48 H48 H H 0 -3.270 -22.734 -22.677 +KDW H49 H49 H H 0 3.259 -25.290 -22.105 +KDW H50 H50 H H 0 3.467 -23.716 -22.038 +KDW H51 H51 H H 0 5.029 -26.635 -22.986 +KDW H52 H52 H H 0 8.238 -25.114 -24.640 +KDW H53 H53 H H 0 5.162 -22.690 -23.656 +KDW H54 H54 H H 0 -6.271 -27.157 -8.881 +KDW H55 H55 H H 0 -6.750 -25.985 -10.875 +KDW H56 H56 H H 0 -5.494 -25.699 -11.794 +KDW H57 H57 H H 0 -6.089 -24.544 -10.885 +KDW H58 H58 H H 0 2.489 -23.078 -26.890 +KDW H60 H60 H H 0 2.306 -22.205 -29.359 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KDW N1 N(CC[6a]HH)(CCHH)(H) +KDW N3 N(CC[6a]) +KDW C4 C(C[6a]C[6a]2)(NCH)(H)2 +KDW C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHHN){1|C<3>,1|C<4>,1|H<1>} +KDW C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,1|H<1>,1|O<2>} +KDW C7 C(C[6a]C[6a]2)(OC[6a])(H)2 +KDW C8 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CHHO){1|C<2>,1|C<3>} +KDW C10 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +KDW C13 C(C[6a]C[6a]2)(N) +KDW C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,1|H<1>,1|O<2>} +KDW C1 C(CH3)(NCH)(O) +KDW C11 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN){1|C<3>,1|C<4>} +KDW C12 C[6a](C[6a]C[6a]C)2(H){1|N<2>,2|H<1>} +KDW C14 C[6a](C[6a]C[6a]O)2(H){1|C<3>,2|C<4>} +KDW C16 C(C[6a]C[6a]2)(OC[6a])(H)2 +KDW C2 C(CHHN)(NCH)(H)2 +KDW C3 C(CHHN)(NCH)(H)2 +KDW C9 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +KDW N2 N[6a](C[6a]C[6a]H)2{1|C<2>,1|C<3>,1|C<4>} +KDW O1 O(C[6a]C[6a]2)(CC[6a]HH) +KDW O2 O(C[6a]C[6a]2)(CC[6a]HH) +KDW O3 O(C[6a]C[6a]2)(CC[6a]HH) +KDW N N(CCHH)(CCO)(H) +KDW C C(CNO)(H)3 +KDW O O(CCN) +KDW C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHO){1|H<1>,2|C<3>} +KDW C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +KDW C19 C[6a](C[6a]C[6a]H)2(H){1|C<4>,2|C<3>} +KDW C20 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +KDW C21 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){2|C<4>,2|H<1>,3|C<3>} +KDW C22 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(CH3){2|H<1>,3|C<3>} +KDW C23 C(C[6a]C[6a]2)(H)3 +KDW C24 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){2|C<4>,2|H<1>,3|C<3>} +KDW C25 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +KDW C26 C[6a](C[6a]C[6a]H)2(H){1|C<4>,2|C<3>} +KDW C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +KDW C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHO){1|H<1>,2|C<3>} +KDW C29 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(CH3){2|H<1>,3|C<3>} +KDW C30 C(C[6a]C[6a]2)(H)3 +KDW C31 C(C[6a]C[6a]2)(OC[6a])(H)2 +KDW C32 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,1|H<1>,1|O<2>} +KDW C33 C[6a](C[6a]C[6a]O)2(H){1|C<3>,2|C<4>} +KDW C34 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,1|H<1>,1|O<2>} +KDW C35 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHHN){1|C<3>,1|C<4>,1|H<1>} +KDW C36 C(C[6a]C[6a]2)(NCH)(H)2 +KDW C37 C(CHHN)(NCH)(H)2 +KDW C38 C(CHHN)(NCH)(H)2 +KDW C39 C(CH3)(NCH)(O) +KDW C40 C(CNO)(H)3 +KDW C41 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|O<2>} +KDW C42 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CH3){1|C<3>,1|C<4>,1|H<1>} +KDW C43 C(C[6a]C[6a]2)(H)3 +KDW C44 C(C[6a]C[6a]2)(OC[6a])(H)2 +KDW C45 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CHHO){1|C<2>,1|C<3>} +KDW C46 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +KDW C47 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +KDW C48 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN){1|C<3>,1|C<4>} +KDW C49 C[6a](C[6a]C[6a]C)2(H){1|N<2>,2|H<1>} +KDW C50 C(C[6a]C[6a]2)(N) +KDW C51 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CH3){1|C<3>,1|C<4>,1|H<1>} +KDW C52 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|O<2>} +KDW C53 C(C[6a]C[6a]2)(H)3 +KDW N4 N(CC[6a]HH)(CCHH)(H) +KDW N5 N(CCHH)(CCO)(H) +KDW N6 N[6a](C[6a]C[6a]H)2{1|C<2>,1|C<3>,1|C<4>} +KDW N7 N(CC[6a]) +KDW O4 O(CCN) +KDW O5 O(C[6a]C[6a]2)(CC[6a]HH) +KDW H1 H(NCC) +KDW H3 H(CC[6a]HN) +KDW H4 H(CC[6a]HN) +KDW H5 H(CC[6a]HO) +KDW H6 H(CC[6a]HO) +KDW H7 H(C[6a]C[6a]N[6a]) +KDW H8 H(C[6a]C[6a]2) +KDW H9 H(C[6a]C[6a]2) +KDW H10 H(CC[6a]HO) +KDW H11 H(CC[6a]HO) +KDW H12 H(CCHN) +KDW H13 H(CCHN) +KDW H14 H(CCHN) +KDW H15 H(CCHN) +KDW H16 H(C[6a]C[6a]N[6a]) +KDW H17 H(NCC) +KDW H18 H(CCHH) +KDW H19 H(CCHH) +KDW H20 H(CCHH) +KDW H21 H(C[6a]C[6a]2) +KDW H22 H(C[6a]C[6a]2) +KDW H23 H(C[6a]C[6a]2) +KDW H24 H(CC[6a]HH) +KDW H25 H(CC[6a]HH) +KDW H26 H(CC[6a]HH) +KDW H27 H(C[6a]C[6a]2) +KDW H28 H(C[6a]C[6a]2) +KDW H29 H(C[6a]C[6a]2) +KDW H30 H(CC[6a]HH) +KDW H31 H(CC[6a]HH) +KDW H32 H(CC[6a]HH) +KDW H33 H(CC[6a]HO) +KDW H34 H(CC[6a]HO) +KDW H35 H(C[6a]C[6a]2) +KDW H36 H(CC[6a]HN) +KDW H37 H(CC[6a]HN) +KDW H38 H(CCHN) +KDW H39 H(CCHN) +KDW H40 H(CCHN) +KDW H41 H(CCHN) +KDW H42 H(CCHH) +KDW H43 H(CCHH) +KDW H44 H(CCHH) +KDW H45 H(C[6a]C[6a]2) +KDW H46 H(CC[6a]HH) +KDW H47 H(CC[6a]HH) +KDW H48 H(CC[6a]HH) +KDW H49 H(CC[6a]HO) +KDW H50 H(CC[6a]HO) +KDW H51 H(C[6a]C[6a]N[6a]) +KDW H52 H(C[6a]C[6a]N[6a]) +KDW H53 H(C[6a]C[6a]2) +KDW H54 H(C[6a]C[6a]2) +KDW H55 H(CC[6a]HH) +KDW H56 H(CC[6a]HH) +KDW H57 H(CC[6a]HH) +KDW H58 H(NCC) +KDW H60 H(NCC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KDW C39 C40 SINGLE n 1.495 0.0100 1.495 0.0100 -KDW C39 N5 SINGLE n 1.336 0.0105 1.336 0.0105 -KDW C38 N5 SINGLE n 1.456 0.0100 1.456 0.0100 -KDW C39 O4 DOUBLE n 1.229 0.0102 1.229 0.0102 -KDW C37 C38 SINGLE n 1.514 0.0158 1.514 0.0158 -KDW C36 N4 SINGLE n 1.454 0.0100 1.454 0.0100 -KDW C35 C36 SINGLE n 1.509 0.0100 1.509 0.0100 -KDW C37 N4 SINGLE n 1.465 0.0148 1.465 0.0148 -KDW C35 C41 DOUBLE y 1.391 0.0100 1.391 0.0100 -KDW C34 C35 SINGLE y 1.396 0.0100 1.396 0.0100 -KDW C41 C42 SINGLE y 1.390 0.0100 1.390 0.0100 -KDW C34 O5 SINGLE n 1.381 0.0100 1.381 0.0100 -KDW C44 O5 SINGLE n 1.432 0.0146 1.432 0.0146 -KDW C42 C43 SINGLE n 1.502 0.0100 1.502 0.0100 -KDW C32 C42 DOUBLE y 1.406 0.0144 1.406 0.0144 -KDW C33 C34 DOUBLE y 1.389 0.0100 1.389 0.0100 -KDW C46 N6 DOUBLE y 1.340 0.0113 1.340 0.0113 -KDW C45 C46 SINGLE y 1.387 0.0100 1.387 0.0100 -KDW C47 N6 SINGLE y 1.333 0.0100 1.333 0.0100 -KDW C44 C45 SINGLE n 1.498 0.0100 1.498 0.0100 -KDW C45 C49 DOUBLE y 1.385 0.0100 1.385 0.0100 -KDW C47 C48 DOUBLE y 1.395 0.0100 1.395 0.0100 -KDW C32 C33 SINGLE y 1.389 0.0100 1.389 0.0100 -KDW O3 C32 SINGLE n 1.381 0.0100 1.381 0.0100 -KDW C48 C49 SINGLE y 1.396 0.0114 1.396 0.0114 -KDW C48 C50 SINGLE n 1.440 0.0102 1.440 0.0102 -KDW C50 N7 TRIPLE n 1.149 0.0200 1.149 0.0200 -KDW O3 C31 SINGLE n 1.432 0.0146 1.432 0.0146 -KDW C28 C31 SINGLE n 1.502 0.0100 1.502 0.0100 -KDW C27 C28 DOUBLE y 1.392 0.0100 1.392 0.0100 -KDW C26 C27 SINGLE y 1.383 0.0105 1.383 0.0105 -KDW C28 C29 SINGLE y 1.403 0.0100 1.403 0.0100 -KDW C25 C26 DOUBLE y 1.384 0.0100 1.384 0.0100 -KDW C29 C30 SINGLE n 1.511 0.0100 1.511 0.0100 -KDW C24 C29 DOUBLE y 1.402 0.0100 1.402 0.0100 -KDW C24 C25 SINGLE y 1.396 0.0100 1.396 0.0100 -KDW C21 C24 SINGLE n 1.499 0.0100 1.499 0.0100 -KDW C20 C21 DOUBLE y 1.396 0.0100 1.396 0.0100 -KDW C21 C22 SINGLE y 1.402 0.0100 1.402 0.0100 -KDW C19 C20 SINGLE y 1.384 0.0100 1.384 0.0100 -KDW C22 C23 SINGLE n 1.511 0.0100 1.511 0.0100 -KDW C17 C22 DOUBLE y 1.403 0.0100 1.403 0.0100 -KDW C18 C19 DOUBLE y 1.383 0.0105 1.383 0.0105 -KDW C17 C18 SINGLE y 1.392 0.0100 1.392 0.0100 -KDW C16 C17 SINGLE n 1.502 0.0100 1.502 0.0100 -KDW C16 O2 SINGLE n 1.432 0.0146 1.432 0.0146 -KDW C15 O2 SINGLE n 1.381 0.0100 1.381 0.0100 -KDW C15 C14 DOUBLE y 1.389 0.0100 1.389 0.0100 -KDW C15 C51 SINGLE y 1.406 0.0144 1.406 0.0144 -KDW C6 C14 SINGLE y 1.389 0.0100 1.389 0.0100 -KDW C51 C53 SINGLE n 1.502 0.0100 1.502 0.0100 -KDW N3 C13 TRIPLE n 1.149 0.0200 1.149 0.0200 -KDW C51 C52 DOUBLE y 1.390 0.0100 1.390 0.0100 -KDW C7 C8 SINGLE n 1.498 0.0100 1.498 0.0100 -KDW C7 O1 SINGLE n 1.432 0.0146 1.432 0.0146 -KDW C8 C12 DOUBLE y 1.385 0.0100 1.385 0.0100 -KDW C11 C12 SINGLE y 1.396 0.0114 1.396 0.0114 -KDW C13 C11 SINGLE n 1.440 0.0102 1.440 0.0102 -KDW C6 O1 SINGLE n 1.381 0.0100 1.381 0.0100 -KDW C5 C6 DOUBLE y 1.396 0.0100 1.396 0.0100 -KDW C8 C9 SINGLE y 1.387 0.0100 1.387 0.0100 -KDW C10 C11 DOUBLE y 1.395 0.0100 1.395 0.0100 -KDW C5 C52 SINGLE y 1.391 0.0100 1.391 0.0100 -KDW C4 C5 SINGLE n 1.509 0.0100 1.509 0.0100 -KDW C9 N2 DOUBLE y 1.340 0.0113 1.340 0.0113 -KDW C10 N2 SINGLE y 1.333 0.0100 1.333 0.0100 -KDW N1 C4 SINGLE n 1.454 0.0100 1.454 0.0100 -KDW N1 C3 SINGLE n 1.465 0.0148 1.465 0.0148 -KDW C2 C3 SINGLE n 1.515 0.0157 1.515 0.0157 -KDW C2 N SINGLE n 1.456 0.0100 1.456 0.0100 -KDW C1 N SINGLE n 1.336 0.0105 1.336 0.0105 -KDW C1 O DOUBLE n 1.229 0.0102 1.229 0.0102 -KDW C1 C SINGLE n 1.495 0.0100 1.495 0.0100 -KDW N1 H1 SINGLE n 1.036 0.0160 0.890 0.0200 -KDW C4 H3 SINGLE n 1.089 0.0100 0.981 0.0172 -KDW C4 H4 SINGLE n 1.089 0.0100 0.981 0.0172 -KDW C7 H5 SINGLE n 1.089 0.0100 0.978 0.0133 -KDW C7 H6 SINGLE n 1.089 0.0100 0.978 0.0133 -KDW C10 H7 SINGLE n 1.082 0.0130 0.943 0.0200 -KDW C12 H8 SINGLE n 1.082 0.0130 0.944 0.0123 -KDW C14 H9 SINGLE n 1.082 0.0130 0.948 0.0138 -KDW C16 H10 SINGLE n 1.089 0.0100 0.978 0.0133 -KDW C16 H11 SINGLE n 1.089 0.0100 0.978 0.0133 -KDW C2 H12 SINGLE n 1.089 0.0100 0.979 0.0148 -KDW C2 H13 SINGLE n 1.089 0.0100 0.979 0.0148 -KDW C3 H14 SINGLE n 1.089 0.0100 0.980 0.0143 -KDW C3 H15 SINGLE n 1.089 0.0100 0.980 0.0143 -KDW C9 H16 SINGLE n 1.082 0.0130 0.940 0.0200 -KDW N H17 SINGLE n 1.016 0.0100 0.872 0.0200 -KDW C H18 SINGLE n 1.089 0.0100 0.971 0.0140 -KDW C H19 SINGLE n 1.089 0.0100 0.971 0.0140 -KDW C H20 SINGLE n 1.089 0.0100 0.971 0.0140 -KDW C18 H21 SINGLE n 1.082 0.0130 0.942 0.0167 -KDW C19 H22 SINGLE n 1.082 0.0130 0.945 0.0184 -KDW C20 H23 SINGLE n 1.082 0.0130 0.943 0.0170 -KDW C23 H24 SINGLE n 1.089 0.0100 0.971 0.0135 -KDW C23 H25 SINGLE n 1.089 0.0100 0.971 0.0135 -KDW C23 H26 SINGLE n 1.089 0.0100 0.971 0.0135 -KDW C25 H27 SINGLE n 1.082 0.0130 0.943 0.0170 -KDW C26 H28 SINGLE n 1.082 0.0130 0.945 0.0184 -KDW C27 H29 SINGLE n 1.082 0.0130 0.942 0.0167 -KDW C30 H30 SINGLE n 1.089 0.0100 0.971 0.0135 -KDW C30 H31 SINGLE n 1.089 0.0100 0.971 0.0135 -KDW C30 H32 SINGLE n 1.089 0.0100 0.971 0.0135 -KDW C31 H33 SINGLE n 1.089 0.0100 0.978 0.0133 -KDW C31 H34 SINGLE n 1.089 0.0100 0.978 0.0133 -KDW C33 H35 SINGLE n 1.082 0.0130 0.948 0.0138 -KDW C36 H36 SINGLE n 1.089 0.0100 0.981 0.0172 -KDW C36 H37 SINGLE n 1.089 0.0100 0.981 0.0172 -KDW C37 H38 SINGLE n 1.089 0.0100 0.980 0.0143 -KDW C37 H39 SINGLE n 1.089 0.0100 0.980 0.0143 -KDW C38 H40 SINGLE n 1.089 0.0100 0.979 0.0148 -KDW C38 H41 SINGLE n 1.089 0.0100 0.979 0.0148 -KDW C40 H42 SINGLE n 1.089 0.0100 0.971 0.0140 -KDW C40 H43 SINGLE n 1.089 0.0100 0.971 0.0140 -KDW C40 H44 SINGLE n 1.089 0.0100 0.971 0.0140 -KDW C41 H45 SINGLE n 1.082 0.0130 0.944 0.0155 -KDW C43 H46 SINGLE n 1.089 0.0100 0.971 0.0135 -KDW C43 H47 SINGLE n 1.089 0.0100 0.971 0.0135 -KDW C43 H48 SINGLE n 1.089 0.0100 0.971 0.0135 -KDW C44 H49 SINGLE n 1.089 0.0100 0.978 0.0133 -KDW C44 H50 SINGLE n 1.089 0.0100 0.978 0.0133 -KDW C46 H51 SINGLE n 1.082 0.0130 0.940 0.0200 -KDW C47 H52 SINGLE n 1.082 0.0130 0.943 0.0200 -KDW C49 H53 SINGLE n 1.082 0.0130 0.944 0.0123 -KDW C52 H54 SINGLE n 1.082 0.0130 0.944 0.0155 -KDW C53 H55 SINGLE n 1.089 0.0100 0.971 0.0135 -KDW C53 H56 SINGLE n 1.089 0.0100 0.971 0.0135 -KDW C53 H57 SINGLE n 1.089 0.0100 0.971 0.0135 -KDW N4 H58 SINGLE n 1.036 0.0160 0.890 0.0200 -KDW N5 H60 SINGLE n 1.016 0.0100 0.872 0.0200 +KDW C39 C40 SINGLE n 1.511 0.0200 1.511 0.0200 +KDW C39 N5 SINGLE n 1.332 0.0100 1.332 0.0100 +KDW C38 N5 SINGLE n 1.457 0.0174 1.457 0.0174 +KDW C39 O4 DOUBLE n 1.238 0.0200 1.238 0.0200 +KDW C37 C38 SINGLE n 1.520 0.0100 1.520 0.0100 +KDW C36 N4 SINGLE n 1.471 0.0194 1.471 0.0194 +KDW C35 C36 SINGLE n 1.504 0.0100 1.504 0.0100 +KDW C37 N4 SINGLE n 1.464 0.0200 1.464 0.0200 +KDW C35 C41 DOUBLE y 1.389 0.0134 1.389 0.0134 +KDW C34 C35 SINGLE y 1.395 0.0100 1.395 0.0100 +KDW C41 C42 SINGLE y 1.390 0.0100 1.390 0.0100 +KDW C34 O5 SINGLE n 1.380 0.0100 1.380 0.0100 +KDW C44 O5 SINGLE n 1.434 0.0150 1.434 0.0150 +KDW C42 C43 SINGLE n 1.502 0.0122 1.502 0.0122 +KDW C32 C42 DOUBLE y 1.402 0.0132 1.402 0.0132 +KDW C33 C34 DOUBLE y 1.389 0.0100 1.389 0.0100 +KDW C46 N6 DOUBLE y 1.339 0.0135 1.339 0.0135 +KDW C45 C46 SINGLE y 1.385 0.0100 1.385 0.0100 +KDW C47 N6 SINGLE y 1.332 0.0176 1.332 0.0176 +KDW C44 C45 SINGLE n 1.501 0.0100 1.501 0.0100 +KDW C45 C49 DOUBLE y 1.387 0.0100 1.387 0.0100 +KDW C47 C48 DOUBLE y 1.398 0.0100 1.398 0.0100 +KDW C32 C33 SINGLE y 1.389 0.0100 1.389 0.0100 +KDW O3 C32 SINGLE n 1.380 0.0100 1.380 0.0100 +KDW C48 C49 SINGLE y 1.395 0.0100 1.395 0.0100 +KDW C48 C50 SINGLE n 1.443 0.0100 1.443 0.0100 +KDW C50 N7 TRIPLE n 1.143 0.0104 1.143 0.0104 +KDW O3 C31 SINGLE n 1.434 0.0150 1.434 0.0150 +KDW C28 C31 SINGLE n 1.506 0.0123 1.506 0.0123 +KDW C27 C28 DOUBLE y 1.394 0.0100 1.394 0.0100 +KDW C26 C27 SINGLE y 1.383 0.0130 1.383 0.0130 +KDW C28 C29 SINGLE y 1.401 0.0111 1.401 0.0111 +KDW C25 C26 DOUBLE y 1.380 0.0100 1.380 0.0100 +KDW C29 C30 SINGLE n 1.511 0.0100 1.511 0.0100 +KDW C24 C29 DOUBLE y 1.407 0.0100 1.407 0.0100 +KDW C24 C25 SINGLE y 1.395 0.0100 1.395 0.0100 +KDW C21 C24 SINGLE n 1.499 0.0100 1.499 0.0100 +KDW C20 C21 DOUBLE y 1.395 0.0100 1.395 0.0100 +KDW C21 C22 SINGLE y 1.407 0.0100 1.407 0.0100 +KDW C19 C20 SINGLE y 1.380 0.0100 1.380 0.0100 +KDW C22 C23 SINGLE n 1.511 0.0100 1.511 0.0100 +KDW C17 C22 DOUBLE y 1.401 0.0111 1.401 0.0111 +KDW C18 C19 DOUBLE y 1.383 0.0130 1.383 0.0130 +KDW C17 C18 SINGLE y 1.394 0.0100 1.394 0.0100 +KDW C16 C17 SINGLE n 1.506 0.0123 1.506 0.0123 +KDW C16 O2 SINGLE n 1.434 0.0150 1.434 0.0150 +KDW C15 O2 SINGLE n 1.380 0.0100 1.380 0.0100 +KDW C15 C14 DOUBLE y 1.389 0.0100 1.389 0.0100 +KDW C15 C51 SINGLE y 1.402 0.0132 1.402 0.0132 +KDW C6 C14 SINGLE y 1.389 0.0100 1.389 0.0100 +KDW C51 C53 SINGLE n 1.502 0.0122 1.502 0.0122 +KDW N3 C13 TRIPLE n 1.143 0.0104 1.143 0.0104 +KDW C51 C52 DOUBLE y 1.390 0.0100 1.390 0.0100 +KDW C7 C8 SINGLE n 1.501 0.0100 1.501 0.0100 +KDW C7 O1 SINGLE n 1.434 0.0150 1.434 0.0150 +KDW C8 C12 DOUBLE y 1.387 0.0100 1.387 0.0100 +KDW C11 C12 SINGLE y 1.395 0.0100 1.395 0.0100 +KDW C13 C11 SINGLE n 1.443 0.0100 1.443 0.0100 +KDW C6 O1 SINGLE n 1.380 0.0100 1.380 0.0100 +KDW C5 C6 DOUBLE y 1.395 0.0100 1.395 0.0100 +KDW C8 C9 SINGLE y 1.385 0.0100 1.385 0.0100 +KDW C10 C11 DOUBLE y 1.398 0.0100 1.398 0.0100 +KDW C5 C52 SINGLE y 1.389 0.0134 1.389 0.0134 +KDW C4 C5 SINGLE n 1.504 0.0100 1.504 0.0100 +KDW C9 N2 DOUBLE y 1.339 0.0135 1.339 0.0135 +KDW C10 N2 SINGLE y 1.332 0.0176 1.332 0.0176 +KDW N1 C4 SINGLE n 1.471 0.0194 1.471 0.0194 +KDW N1 C3 SINGLE n 1.464 0.0200 1.464 0.0200 +KDW C2 C3 SINGLE n 1.508 0.0120 1.508 0.0120 +KDW C2 N SINGLE n 1.457 0.0174 1.457 0.0174 +KDW C1 N SINGLE n 1.332 0.0100 1.332 0.0100 +KDW C1 O DOUBLE n 1.238 0.0200 1.238 0.0200 +KDW C1 C SINGLE n 1.511 0.0200 1.511 0.0200 +KDW N1 H1 SINGLE n 1.018 0.0520 0.885 0.0200 +KDW C4 H3 SINGLE n 1.092 0.0100 0.983 0.0132 +KDW C4 H4 SINGLE n 1.092 0.0100 0.983 0.0132 +KDW C7 H5 SINGLE n 1.092 0.0100 0.980 0.0134 +KDW C7 H6 SINGLE n 1.092 0.0100 0.980 0.0134 +KDW C10 H7 SINGLE n 1.085 0.0150 0.944 0.0200 +KDW C12 H8 SINGLE n 1.085 0.0150 0.945 0.0132 +KDW C14 H9 SINGLE n 1.085 0.0150 0.946 0.0149 +KDW C16 H10 SINGLE n 1.092 0.0100 0.980 0.0134 +KDW C16 H11 SINGLE n 1.092 0.0100 0.980 0.0134 +KDW C2 H12 SINGLE n 1.092 0.0100 0.979 0.0175 +KDW C2 H13 SINGLE n 1.092 0.0100 0.979 0.0175 +KDW C3 H14 SINGLE n 1.092 0.0100 0.981 0.0146 +KDW C3 H15 SINGLE n 1.092 0.0100 0.981 0.0146 +KDW C9 H16 SINGLE n 1.085 0.0150 0.947 0.0200 +KDW N H17 SINGLE n 1.013 0.0120 0.874 0.0200 +KDW C H18 SINGLE n 1.092 0.0100 0.969 0.0173 +KDW C H19 SINGLE n 1.092 0.0100 0.969 0.0173 +KDW C H20 SINGLE n 1.092 0.0100 0.969 0.0173 +KDW C18 H21 SINGLE n 1.085 0.0150 0.944 0.0143 +KDW C19 H22 SINGLE n 1.085 0.0150 0.945 0.0197 +KDW C20 H23 SINGLE n 1.085 0.0150 0.944 0.0150 +KDW C23 H24 SINGLE n 1.092 0.0100 0.972 0.0144 +KDW C23 H25 SINGLE n 1.092 0.0100 0.972 0.0144 +KDW C23 H26 SINGLE n 1.092 0.0100 0.972 0.0144 +KDW C25 H27 SINGLE n 1.085 0.0150 0.944 0.0150 +KDW C26 H28 SINGLE n 1.085 0.0150 0.945 0.0197 +KDW C27 H29 SINGLE n 1.085 0.0150 0.944 0.0143 +KDW C30 H30 SINGLE n 1.092 0.0100 0.972 0.0144 +KDW C30 H31 SINGLE n 1.092 0.0100 0.972 0.0144 +KDW C30 H32 SINGLE n 1.092 0.0100 0.972 0.0144 +KDW C31 H33 SINGLE n 1.092 0.0100 0.980 0.0134 +KDW C31 H34 SINGLE n 1.092 0.0100 0.980 0.0134 +KDW C33 H35 SINGLE n 1.085 0.0150 0.946 0.0149 +KDW C36 H36 SINGLE n 1.092 0.0100 0.983 0.0132 +KDW C36 H37 SINGLE n 1.092 0.0100 0.983 0.0132 +KDW C37 H38 SINGLE n 1.092 0.0100 0.981 0.0146 +KDW C37 H39 SINGLE n 1.092 0.0100 0.981 0.0146 +KDW C38 H40 SINGLE n 1.092 0.0100 0.979 0.0175 +KDW C38 H41 SINGLE n 1.092 0.0100 0.979 0.0175 +KDW C40 H42 SINGLE n 1.092 0.0100 0.969 0.0173 +KDW C40 H43 SINGLE n 1.092 0.0100 0.969 0.0173 +KDW C40 H44 SINGLE n 1.092 0.0100 0.969 0.0173 +KDW C41 H45 SINGLE n 1.085 0.0150 0.947 0.0147 +KDW C43 H46 SINGLE n 1.092 0.0100 0.972 0.0144 +KDW C43 H47 SINGLE n 1.092 0.0100 0.972 0.0144 +KDW C43 H48 SINGLE n 1.092 0.0100 0.972 0.0144 +KDW C44 H49 SINGLE n 1.092 0.0100 0.980 0.0134 +KDW C44 H50 SINGLE n 1.092 0.0100 0.980 0.0134 +KDW C46 H51 SINGLE n 1.085 0.0150 0.947 0.0200 +KDW C47 H52 SINGLE n 1.085 0.0150 0.944 0.0200 +KDW C49 H53 SINGLE n 1.085 0.0150 0.945 0.0132 +KDW C52 H54 SINGLE n 1.085 0.0150 0.947 0.0147 +KDW C53 H55 SINGLE n 1.092 0.0100 0.972 0.0144 +KDW C53 H56 SINGLE n 1.092 0.0100 0.972 0.0144 +KDW C53 H57 SINGLE n 1.092 0.0100 0.972 0.0144 +KDW N4 H58 SINGLE n 1.018 0.0520 0.885 0.0200 +KDW N5 H60 SINGLE n 1.013 0.0120 0.874 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -295,230 +427,231 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KDW C4 N1 C3 112.874 1.52 -KDW C4 N1 H1 107.963 3.00 -KDW C3 N1 H1 107.266 3.00 -KDW C5 C4 N1 113.604 2.23 -KDW C5 C4 H3 108.972 1.50 -KDW C5 C4 H4 108.972 1.50 -KDW N1 C4 H3 108.965 1.50 -KDW N1 C4 H4 108.965 1.50 -KDW H3 C4 H4 107.860 1.50 -KDW C6 C5 C52 118.254 1.50 -KDW C6 C5 C4 120.369 1.51 -KDW C52 C5 C4 121.376 1.50 -KDW C14 C6 O1 121.989 1.50 -KDW C14 C6 C5 120.946 1.50 -KDW O1 C6 C5 117.065 2.07 -KDW C8 C7 O1 109.010 1.62 -KDW C8 C7 H5 109.945 1.50 -KDW C8 C7 H6 109.945 1.50 -KDW O1 C7 H5 109.697 1.50 -KDW O1 C7 H6 109.697 1.50 -KDW H5 C7 H6 108.398 1.50 -KDW C7 C8 C12 121.671 1.50 -KDW C7 C8 C9 121.960 1.50 -KDW C12 C8 C9 116.370 1.50 -KDW C11 C10 N2 122.690 1.50 -KDW C11 C10 H7 118.636 1.50 -KDW N2 C10 H7 118.673 1.50 -KDW N3 C13 C11 177.968 1.50 -KDW O2 C15 C14 123.240 1.50 -KDW O2 C15 C51 115.814 1.50 -KDW C14 C15 C51 120.946 1.50 -KDW N C1 O 121.741 1.50 -KDW N C1 C 116.326 1.50 -KDW O C1 C 121.942 1.50 -KDW C12 C11 C13 121.929 1.50 -KDW C12 C11 C10 119.539 1.50 -KDW C13 C11 C10 118.531 3.00 -KDW C8 C12 C11 120.650 1.50 -KDW C8 C12 H8 119.289 1.50 -KDW C11 C12 H8 120.060 1.50 -KDW C15 C14 C6 119.668 1.50 -KDW C15 C14 H9 120.166 1.50 -KDW C6 C14 H9 120.166 1.50 -KDW C17 C16 O2 109.567 2.18 -KDW C17 C16 H10 110.054 1.50 -KDW C17 C16 H11 110.054 1.50 -KDW O2 C16 H10 109.697 1.50 -KDW O2 C16 H11 109.697 1.50 -KDW H10 C16 H11 108.398 1.50 -KDW C3 C2 N 111.385 1.50 -KDW C3 C2 H12 109.342 1.50 -KDW C3 C2 H13 109.342 1.50 -KDW N C2 H12 109.265 1.50 -KDW N C2 H13 109.265 1.50 -KDW H12 C2 H13 107.909 1.50 -KDW N1 C3 C2 110.537 1.93 -KDW N1 C3 H14 109.524 1.50 -KDW N1 C3 H15 109.524 1.50 -KDW C2 C3 H14 109.342 1.50 -KDW C2 C3 H15 109.342 1.50 -KDW H14 C3 H15 107.909 1.50 -KDW C8 C9 N2 123.721 1.50 -KDW C8 C9 H16 118.164 1.50 -KDW N2 C9 H16 118.115 1.50 -KDW C9 N2 C10 117.029 1.50 -KDW C7 O1 C6 118.066 1.50 -KDW C16 O2 C15 118.066 1.50 -KDW C32 O3 C31 118.066 1.50 -KDW C2 N C1 122.919 1.80 -KDW C2 N H17 118.449 2.02 -KDW C1 N H17 118.633 1.50 -KDW C1 C H18 109.678 1.50 -KDW C1 C H19 109.678 1.50 -KDW C1 C H20 109.678 1.50 -KDW H18 C H19 109.365 1.50 -KDW H18 C H20 109.365 1.50 -KDW H19 C H20 109.365 1.50 -KDW C22 C17 C18 119.003 1.50 -KDW C22 C17 C16 121.094 1.51 -KDW C18 C17 C16 119.903 1.55 -KDW C19 C18 C17 121.222 1.50 -KDW C19 C18 H21 119.621 1.50 -KDW C17 C18 H21 119.162 1.50 -KDW C20 C19 C18 119.814 1.50 -KDW C20 C19 H22 120.087 1.50 -KDW C18 C19 H22 120.099 1.50 -KDW C21 C20 C19 121.379 1.50 -KDW C21 C20 H23 119.123 1.50 -KDW C19 C20 H23 119.497 1.50 -KDW C24 C21 C20 119.548 1.50 -KDW C24 C21 C22 121.354 1.56 -KDW C20 C21 C22 119.098 1.50 -KDW C21 C22 C23 120.523 1.50 -KDW C21 C22 C17 119.479 1.50 -KDW C23 C22 C17 119.998 1.50 -KDW C22 C23 H24 109.601 1.50 -KDW C22 C23 H25 109.601 1.50 -KDW C22 C23 H26 109.601 1.50 -KDW H24 C23 H25 109.348 1.50 -KDW H24 C23 H26 109.348 1.50 -KDW H25 C23 H26 109.348 1.50 -KDW C29 C24 C25 119.098 1.50 -KDW C29 C24 C21 121.354 1.56 -KDW C25 C24 C21 119.548 1.50 -KDW C26 C25 C24 121.379 1.50 -KDW C26 C25 H27 119.497 1.50 -KDW C24 C25 H27 119.123 1.50 -KDW C27 C26 C25 119.814 1.50 -KDW C27 C26 H28 120.099 1.50 -KDW C25 C26 H28 120.087 1.50 -KDW C28 C27 C26 121.222 1.50 -KDW C28 C27 H29 119.162 1.50 -KDW C26 C27 H29 119.621 1.50 -KDW C31 C28 C27 119.903 1.55 -KDW C31 C28 C29 121.094 1.51 -KDW C27 C28 C29 119.003 1.50 -KDW C28 C29 C30 119.998 1.50 -KDW C28 C29 C24 119.479 1.50 -KDW C30 C29 C24 120.523 1.50 -KDW C29 C30 H30 109.601 1.50 -KDW C29 C30 H31 109.601 1.50 -KDW C29 C30 H32 109.601 1.50 -KDW H30 C30 H31 109.348 1.50 -KDW H30 C30 H32 109.348 1.50 -KDW H31 C30 H32 109.348 1.50 -KDW O3 C31 C28 109.567 2.18 -KDW O3 C31 H33 109.697 1.50 -KDW O3 C31 H34 109.697 1.50 -KDW C28 C31 H33 110.054 1.50 -KDW C28 C31 H34 110.054 1.50 -KDW H33 C31 H34 108.398 1.50 -KDW C42 C32 C33 120.946 1.50 -KDW C42 C32 O3 115.814 1.50 -KDW C33 C32 O3 123.240 1.50 -KDW C34 C33 C32 119.668 1.50 -KDW C34 C33 H35 120.166 1.50 -KDW C32 C33 H35 120.166 1.50 -KDW C35 C34 O5 117.065 2.07 -KDW C35 C34 C33 120.946 1.50 -KDW O5 C34 C33 121.989 1.50 -KDW C36 C35 C41 121.376 1.50 -KDW C36 C35 C34 120.369 1.51 -KDW C41 C35 C34 118.254 1.50 -KDW N4 C36 C35 113.604 2.23 -KDW N4 C36 H36 108.965 1.50 -KDW N4 C36 H37 108.965 1.50 -KDW C35 C36 H36 108.972 1.50 -KDW C35 C36 H37 108.972 1.50 -KDW H36 C36 H37 107.860 1.50 -KDW C38 C37 N4 110.537 1.93 -KDW C38 C37 H38 109.342 1.50 -KDW C38 C37 H39 109.342 1.50 -KDW N4 C37 H38 109.524 1.50 -KDW N4 C37 H39 109.524 1.50 -KDW H38 C37 H39 107.909 1.50 -KDW N5 C38 C37 111.385 1.50 -KDW N5 C38 H40 109.265 1.50 -KDW N5 C38 H41 109.265 1.50 -KDW C37 C38 H40 109.342 1.50 -KDW C37 C38 H41 109.342 1.50 -KDW H40 C38 H41 107.909 1.50 -KDW C40 C39 N5 116.322 1.50 -KDW C40 C39 O4 121.942 1.50 -KDW N5 C39 O4 121.744 1.50 -KDW C39 C40 H42 109.678 1.50 -KDW C39 C40 H43 109.678 1.50 -KDW C39 C40 H44 109.678 1.50 -KDW H42 C40 H43 109.365 1.50 -KDW H42 C40 H44 109.365 1.50 -KDW H43 C40 H44 109.365 1.50 -KDW C35 C41 C42 122.034 1.50 -KDW C35 C41 H45 119.198 1.50 -KDW C42 C41 H45 118.769 1.50 -KDW C41 C42 C43 121.297 1.50 -KDW C41 C42 C32 118.152 1.50 -KDW C43 C42 C32 120.544 1.50 -KDW C42 C43 H46 109.597 1.50 -KDW C42 C43 H47 109.597 1.50 -KDW C42 C43 H48 109.597 1.50 -KDW H46 C43 H47 109.348 1.50 -KDW H46 C43 H48 109.348 1.50 -KDW H47 C43 H48 109.348 1.50 -KDW O5 C44 C45 109.010 1.62 -KDW O5 C44 H49 109.697 1.50 -KDW O5 C44 H50 109.697 1.50 -KDW C45 C44 H49 109.945 1.50 -KDW C45 C44 H50 109.945 1.50 -KDW H49 C44 H50 108.398 1.50 -KDW C46 C45 C44 121.960 1.50 -KDW C46 C45 C49 116.370 1.50 -KDW C44 C45 C49 121.671 1.50 -KDW N6 C46 C45 123.721 1.50 -KDW N6 C46 H51 118.115 1.50 -KDW C45 C46 H51 118.164 1.50 -KDW N6 C47 C48 122.690 1.50 -KDW N6 C47 H52 118.673 1.50 -KDW C48 C47 H52 118.636 1.50 -KDW C47 C48 C49 119.539 1.50 -KDW C47 C48 C50 118.531 3.00 -KDW C49 C48 C50 121.929 1.50 -KDW C45 C49 C48 120.650 1.50 -KDW C45 C49 H53 119.289 1.50 -KDW C48 C49 H53 120.060 1.50 -KDW C48 C50 N7 177.968 1.50 -KDW C15 C51 C53 120.551 1.50 -KDW C15 C51 C52 118.152 1.50 -KDW C53 C51 C52 121.291 1.50 -KDW C51 C52 C5 122.034 1.50 -KDW C51 C52 H54 118.769 1.50 -KDW C5 C52 H54 119.198 1.50 -KDW C51 C53 H55 109.597 1.50 -KDW C51 C53 H56 109.597 1.50 -KDW C51 C53 H57 109.597 1.50 -KDW H55 C53 H56 109.348 1.50 -KDW H55 C53 H57 109.348 1.50 -KDW H56 C53 H57 109.348 1.50 -KDW C36 N4 C37 112.874 1.52 -KDW C36 N4 H58 107.963 3.00 -KDW C37 N4 H58 107.266 3.00 -KDW C39 N5 C38 122.919 1.80 -KDW C39 N5 H60 118.633 1.50 -KDW C38 N5 H60 118.449 2.02 -KDW C46 N6 C47 117.029 1.50 -KDW C34 O5 C44 118.066 1.50 +KDW C4 N1 C3 112.297 2.73 +KDW C4 N1 H1 109.678 3.00 +KDW C3 N1 H1 107.792 3.00 +KDW C5 C4 N1 113.474 3.00 +KDW C5 C4 H3 109.016 1.50 +KDW C5 C4 H4 109.016 1.50 +KDW N1 C4 H3 108.872 1.50 +KDW N1 C4 H4 108.872 1.50 +KDW H3 C4 H4 107.905 1.50 +KDW C6 C5 C52 118.354 1.50 +KDW C6 C5 C4 120.310 1.79 +KDW C52 C5 C4 121.336 2.06 +KDW C14 C6 O1 121.731 1.50 +KDW C14 C6 C5 121.490 1.50 +KDW O1 C6 C5 116.779 3.00 +KDW C8 C7 O1 108.593 2.04 +KDW C8 C7 H5 109.998 1.50 +KDW C8 C7 H6 109.998 1.50 +KDW O1 C7 H5 109.776 1.50 +KDW O1 C7 H6 109.776 1.50 +KDW H5 C7 H6 108.452 1.50 +KDW C7 C8 C12 121.121 2.07 +KDW C7 C8 C9 121.325 2.15 +KDW C12 C8 C9 117.554 1.50 +KDW C11 C10 N2 122.174 1.50 +KDW C11 C10 H7 119.173 1.50 +KDW N2 C10 H7 118.653 1.50 +KDW N3 C13 C11 180.000 3.00 +KDW O2 C15 C14 123.394 1.50 +KDW O2 C15 C51 115.789 1.50 +KDW C14 C15 C51 120.817 1.50 +KDW N C1 O 121.696 1.54 +KDW N C1 C 116.452 1.50 +KDW O C1 C 121.852 1.50 +KDW C12 C11 C13 121.770 1.50 +KDW C12 C11 C10 117.897 1.50 +KDW C13 C11 C10 120.333 1.50 +KDW C8 C12 C11 120.854 1.50 +KDW C8 C12 H8 119.230 1.50 +KDW C11 C12 H8 119.916 1.50 +KDW C15 C14 C6 119.741 1.50 +KDW C15 C14 H9 120.129 1.50 +KDW C6 C14 H9 120.129 1.50 +KDW C17 C16 O2 109.418 3.00 +KDW C17 C16 H10 110.066 1.50 +KDW C17 C16 H11 110.066 1.50 +KDW O2 C16 H10 109.776 1.50 +KDW O2 C16 H11 109.776 1.50 +KDW H10 C16 H11 108.452 1.50 +KDW C3 C2 N 111.548 2.96 +KDW C3 C2 H12 109.245 1.50 +KDW C3 C2 H13 109.245 1.50 +KDW N C2 H12 109.159 1.50 +KDW N C2 H13 109.159 1.50 +KDW H12 C2 H13 107.969 1.50 +KDW N1 C3 C2 111.678 1.50 +KDW N1 C3 H14 109.397 1.50 +KDW N1 C3 H15 109.397 1.50 +KDW C2 C3 H14 109.245 1.50 +KDW C2 C3 H15 109.245 1.50 +KDW H14 C3 H15 107.969 1.50 +KDW C8 C9 N2 124.212 1.50 +KDW C8 C9 H16 117.864 1.50 +KDW N2 C9 H16 117.924 1.50 +KDW C9 N2 C10 117.309 1.89 +KDW C7 O1 C6 117.953 1.72 +KDW C16 O2 C15 117.953 1.72 +KDW C32 O3 C31 117.953 1.72 +KDW C2 N C1 121.911 1.50 +KDW C2 N H17 118.998 2.54 +KDW C1 N H17 119.090 3.00 +KDW C1 C H18 109.595 1.53 +KDW C1 C H19 109.595 1.53 +KDW C1 C H20 109.595 1.53 +KDW H18 C H19 109.363 2.66 +KDW H18 C H20 109.363 2.66 +KDW H19 C H20 109.363 2.66 +KDW C22 C17 C18 119.019 1.50 +KDW C22 C17 C16 120.873 1.82 +KDW C18 C17 C16 120.108 2.39 +KDW C19 C18 C17 121.149 1.50 +KDW C19 C18 H21 119.605 1.50 +KDW C17 C18 H21 119.246 1.50 +KDW C20 C19 C18 119.935 1.50 +KDW C20 C19 H22 120.026 1.50 +KDW C18 C19 H22 120.038 1.50 +KDW C21 C20 C19 121.328 1.50 +KDW C21 C20 H23 119.164 1.50 +KDW C19 C20 H23 119.508 1.50 +KDW C24 C21 C20 119.705 2.16 +KDW C24 C21 C22 121.205 2.27 +KDW C20 C21 C22 119.090 1.50 +KDW C21 C22 C23 120.344 1.50 +KDW C21 C22 C17 119.478 1.50 +KDW C23 C22 C17 120.178 1.68 +KDW C22 C23 H24 109.577 1.50 +KDW C22 C23 H25 109.577 1.50 +KDW C22 C23 H26 109.577 1.50 +KDW H24 C23 H25 109.334 1.91 +KDW H24 C23 H26 109.334 1.91 +KDW H25 C23 H26 109.334 1.91 +KDW C29 C24 C25 119.090 1.50 +KDW C29 C24 C21 121.205 2.27 +KDW C25 C24 C21 119.705 2.16 +KDW C26 C25 C24 121.328 1.50 +KDW C26 C25 H27 119.508 1.50 +KDW C24 C25 H27 119.164 1.50 +KDW C27 C26 C25 119.935 1.50 +KDW C27 C26 H28 120.038 1.50 +KDW C25 C26 H28 120.026 1.50 +KDW C28 C27 C26 121.149 1.50 +KDW C28 C27 H29 119.246 1.50 +KDW C26 C27 H29 119.605 1.50 +KDW C31 C28 C27 120.108 2.39 +KDW C31 C28 C29 120.873 1.82 +KDW C27 C28 C29 119.019 1.50 +KDW C28 C29 C30 120.178 1.68 +KDW C28 C29 C24 119.478 1.50 +KDW C30 C29 C24 120.344 1.50 +KDW C29 C30 H30 109.577 1.50 +KDW C29 C30 H31 109.577 1.50 +KDW C29 C30 H32 109.577 1.50 +KDW H30 C30 H31 109.334 1.91 +KDW H30 C30 H32 109.334 1.91 +KDW H31 C30 H32 109.334 1.91 +KDW O3 C31 C28 109.418 3.00 +KDW O3 C31 H33 109.776 1.50 +KDW O3 C31 H34 109.776 1.50 +KDW C28 C31 H33 110.066 1.50 +KDW C28 C31 H34 110.066 1.50 +KDW H33 C31 H34 108.452 1.50 +KDW C42 C32 C33 120.817 1.50 +KDW C42 C32 O3 115.789 1.50 +KDW C33 C32 O3 123.394 1.50 +KDW C34 C33 C32 119.741 1.50 +KDW C34 C33 H35 120.129 1.50 +KDW C32 C33 H35 120.129 1.50 +KDW C35 C34 O5 116.779 3.00 +KDW C35 C34 C33 121.490 1.50 +KDW O5 C34 C33 121.731 1.50 +KDW C36 C35 C41 121.336 2.06 +KDW C36 C35 C34 120.310 1.79 +KDW C41 C35 C34 118.354 1.50 +KDW N4 C36 C35 113.474 3.00 +KDW N4 C36 H36 108.872 1.50 +KDW N4 C36 H37 108.872 1.50 +KDW C35 C36 H36 109.016 1.50 +KDW C35 C36 H37 109.016 1.50 +KDW H36 C36 H37 107.905 1.50 +KDW C38 C37 N4 111.678 1.50 +KDW C38 C37 H38 109.245 1.50 +KDW C38 C37 H39 109.245 1.50 +KDW N4 C37 H38 109.397 1.50 +KDW N4 C37 H39 109.397 1.50 +KDW H38 C37 H39 107.969 1.50 +KDW N5 C38 C37 111.548 2.96 +KDW N5 C38 H40 109.159 1.50 +KDW N5 C38 H41 109.159 1.50 +KDW C37 C38 H40 109.245 1.50 +KDW C37 C38 H41 109.245 1.50 +KDW H40 C38 H41 107.969 1.50 +KDW C40 C39 N5 116.452 1.50 +KDW C40 C39 O4 121.852 1.50 +KDW N5 C39 O4 121.696 1.54 +KDW C39 C40 H42 109.595 1.53 +KDW C39 C40 H43 109.595 1.53 +KDW C39 C40 H44 109.595 1.53 +KDW H42 C40 H43 109.363 2.66 +KDW H42 C40 H44 109.363 2.66 +KDW H43 C40 H44 109.363 2.66 +KDW C35 C41 C42 121.890 1.54 +KDW C35 C41 H45 119.258 1.50 +KDW C42 C41 H45 118.852 1.50 +KDW C41 C42 C43 121.494 1.50 +KDW C41 C42 C32 117.708 1.50 +KDW C43 C42 C32 120.797 1.50 +KDW C42 C43 H46 109.613 1.50 +KDW C42 C43 H47 109.613 1.50 +KDW C42 C43 H48 109.613 1.50 +KDW H46 C43 H47 109.334 1.91 +KDW H46 C43 H48 109.334 1.91 +KDW H47 C43 H48 109.334 1.91 +KDW O5 C44 C45 108.593 2.04 +KDW O5 C44 H49 109.776 1.50 +KDW O5 C44 H50 109.776 1.50 +KDW C45 C44 H49 109.998 1.50 +KDW C45 C44 H50 109.998 1.50 +KDW H49 C44 H50 108.452 1.50 +KDW C46 C45 C44 121.325 2.15 +KDW C46 C45 C49 117.554 1.50 +KDW C44 C45 C49 121.121 2.07 +KDW N6 C46 C45 124.212 1.50 +KDW N6 C46 H51 117.924 1.50 +KDW C45 C46 H51 117.864 1.50 +KDW N6 C47 C48 122.174 1.50 +KDW N6 C47 H52 118.653 1.50 +KDW C48 C47 H52 119.173 1.50 +KDW C47 C48 C49 117.897 1.50 +KDW C47 C48 C50 120.333 1.50 +KDW C49 C48 C50 121.770 1.50 +KDW C45 C49 C48 120.854 1.50 +KDW C45 C49 H53 119.230 1.50 +KDW C48 C49 H53 119.916 1.50 +KDW C48 C50 N7 180.000 3.00 +KDW C15 C51 C53 120.797 1.50 +KDW C15 C51 C52 117.708 1.50 +KDW C53 C51 C52 121.494 1.50 +KDW C51 C52 C5 121.890 1.54 +KDW C51 C52 H54 118.852 1.50 +KDW C5 C52 H54 119.258 1.50 +KDW C51 C53 H55 109.613 1.50 +KDW C51 C53 H56 109.613 1.50 +KDW C51 C53 H57 109.613 1.50 +KDW H55 C53 H56 109.334 1.91 +KDW H55 C53 H57 109.334 1.91 +KDW H56 C53 H57 109.334 1.91 +KDW C36 N4 C37 112.297 2.73 +KDW C36 N4 H58 109.678 3.00 +KDW C37 N4 H58 107.792 3.00 +KDW C39 N5 C38 121.911 1.50 +KDW C39 N5 H60 119.090 3.00 +KDW C38 N5 H60 118.998 2.54 +KDW C46 N6 C47 117.309 1.89 +KDW C34 O5 C44 117.953 1.72 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -529,75 +662,74 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KDW sp3_sp3_41 C2 C3 N1 C4 -60.000 10.0 3 -KDW sp3_sp3_34 C5 C4 N1 C3 180.000 10.0 3 -KDW sp2_sp2_19 O C1 N C2 0.000 5.0 2 -KDW sp2_sp3_79 N C1 C H18 0.000 10.0 6 -KDW const_sp2_sp2_7 C13 C11 C12 C8 180.000 5.0 2 -KDW sp3_sp3_28 C17 C16 O2 C15 180.000 10.0 3 -KDW sp2_sp3_50 C22 C17 C16 O2 -90.000 10.0 6 -KDW sp3_sp3_46 N C2 C3 N1 180.000 10.0 3 -KDW sp2_sp3_74 C1 N C2 C3 120.000 10.0 6 -KDW const_15 C8 C9 N2 C10 0.000 10.0 2 -KDW sp3_sp3_25 C28 C31 O3 C32 180.000 10.0 3 -KDW sp2_sp2_7 C42 C32 O3 C31 180.000 5.0 2 -KDW const_127 C16 C17 C18 C19 180.000 10.0 2 -KDW const_40 C16 C17 C22 C23 0.000 10.0 2 -KDW const_53 C17 C18 C19 C20 0.000 10.0 2 -KDW const_49 C18 C19 C20 C21 0.000 10.0 2 -KDW const_46 C19 C20 C21 C24 180.000 10.0 2 -KDW const_44 C24 C21 C22 C23 0.000 10.0 2 -KDW sp2_sp2_9 C20 C21 C24 C29 180.000 5.0 2 -KDW sp2_sp3_68 C6 C5 C4 N1 -90.000 10.0 6 -KDW sp2_sp3_43 C21 C22 C23 H24 150.000 10.0 6 -KDW const_121 C29 C24 C25 C26 0.000 10.0 2 -KDW const_58 C25 C24 C29 C30 180.000 10.0 2 -KDW const_73 C24 C25 C26 C27 0.000 10.0 2 -KDW const_69 C25 C26 C27 C28 0.000 10.0 2 -KDW const_66 C26 C27 C28 C31 180.000 10.0 2 -KDW const_64 C31 C28 C29 C30 0.000 10.0 2 -KDW sp2_sp3_32 C27 C28 C31 O3 -90.000 10.0 6 -KDW sp2_sp3_37 C28 C29 C30 H30 150.000 10.0 6 -KDW const_20 C4 C5 C6 O1 0.000 10.0 2 -KDW const_135 C4 C5 C52 C51 180.000 10.0 2 -KDW const_119 O3 C32 C33 C34 180.000 10.0 2 -KDW const_80 O3 C32 C42 C43 0.000 10.0 2 -KDW const_94 C32 C33 C34 O5 180.000 10.0 2 -KDW const_92 O5 C34 C35 C36 0.000 10.0 2 -KDW sp2_sp2_5 C35 C34 O5 C44 180.000 5.0 2 -KDW sp2_sp3_14 C41 C35 C36 N4 -90.000 10.0 6 -KDW const_87 C36 C35 C41 C42 180.000 10.0 2 -KDW sp3_sp3_10 C35 C36 N4 C37 180.000 10.0 3 -KDW sp3_sp3_1 N4 C37 C38 N5 180.000 10.0 3 -KDW sp3_sp3_17 C38 C37 N4 C36 -60.000 10.0 3 -KDW sp2_sp3_8 C39 N5 C38 C37 120.000 10.0 6 -KDW sp2_sp3_1 N5 C39 C40 H42 0.000 10.0 6 -KDW sp2_sp2_1 C40 C39 N5 C38 180.000 5.0 2 -KDW const_82 C35 C41 C42 C43 180.000 10.0 2 -KDW const_22 C15 C14 C6 O1 180.000 10.0 2 -KDW sp2_sp2_15 C14 C6 O1 C7 180.000 5.0 2 -KDW sp2_sp3_19 C41 C42 C43 H46 150.000 10.0 6 -KDW sp2_sp3_26 C46 C45 C44 O5 -90.000 10.0 6 -KDW sp3_sp3_22 C45 C44 O5 C34 180.000 10.0 3 -KDW const_99 C44 C45 C46 N6 180.000 10.0 2 -KDW const_115 C44 C45 C49 C48 180.000 10.0 2 -KDW const_101 C45 C46 N6 C47 0.000 10.0 2 -KDW const_106 N6 C47 C48 C50 180.000 10.0 2 -KDW const_103 C48 C47 N6 C46 0.000 10.0 2 -KDW const_111 C50 C48 C49 C45 180.000 10.0 2 -KDW other_tor_1 N7 C50 C48 C47 90.000 10.0 1 -KDW const_35 C53 C51 C52 C5 180.000 10.0 2 -KDW sp2_sp3_55 C15 C51 C53 H55 150.000 10.0 6 -KDW sp3_sp3_31 C8 C7 O1 C6 180.000 10.0 3 -KDW sp2_sp3_62 C12 C8 C7 O1 -90.000 10.0 6 -KDW const_sp2_sp2_2 C11 C12 C8 C7 180.000 5.0 2 -KDW const_131 C7 C8 C9 N2 180.000 10.0 2 -KDW const_10 N2 C10 C11 C13 180.000 10.0 2 -KDW const_13 C11 C10 N2 C9 0.000 10.0 2 -KDW other_tor_3 N3 C13 C11 C12 90.000 10.0 1 -KDW const_26 C6 C14 C15 O2 180.000 10.0 2 -KDW sp2_sp2_13 C14 C15 O2 C16 180.000 5.0 2 -KDW const_32 O2 C15 C51 C53 0.000 10.0 2 +KDW sp3_sp3_1 C2 C3 N1 C4 -60.000 10.0 3 +KDW sp3_sp3_2 C5 C4 N1 C3 180.000 10.0 3 +KDW sp2_sp2_1 O C1 N C2 0.000 5.0 2 +KDW sp2_sp3_1 N C1 C H18 0.000 20.0 6 +KDW const_0 C13 C11 C12 C8 180.000 0.0 1 +KDW sp2_sp3_2 C17 C16 O2 C15 180.000 20.0 3 +KDW sp2_sp3_3 C22 C17 C16 O2 -90.000 20.0 6 +KDW sp3_sp3_3 N C2 C3 N1 180.000 10.0 3 +KDW sp2_sp3_4 C1 N C2 C3 120.000 20.0 6 +KDW const_1 C8 C9 N2 C10 0.000 0.0 1 +KDW sp2_sp3_5 C28 C31 O3 C32 180.000 20.0 3 +KDW sp2_sp2_2 C42 C32 O3 C31 180.000 5.0 2 +KDW const_2 C16 C17 C18 C19 180.000 0.0 1 +KDW const_3 C16 C17 C22 C23 0.000 0.0 1 +KDW const_4 C17 C18 C19 C20 0.000 0.0 1 +KDW const_5 C18 C19 C20 C21 0.000 0.0 1 +KDW const_6 C19 C20 C21 C24 180.000 0.0 1 +KDW const_7 C24 C21 C22 C23 0.000 0.0 1 +KDW sp2_sp2_3 C20 C21 C24 C29 180.000 5.0 2 +KDW sp2_sp3_6 C6 C5 C4 N1 -90.000 20.0 6 +KDW sp2_sp3_7 C21 C22 C23 H24 150.000 20.0 6 +KDW const_8 C29 C24 C25 C26 0.000 0.0 1 +KDW const_9 C25 C24 C29 C30 180.000 0.0 1 +KDW const_10 C24 C25 C26 C27 0.000 0.0 1 +KDW const_11 C25 C26 C27 C28 0.000 0.0 1 +KDW const_12 C26 C27 C28 C31 180.000 0.0 1 +KDW const_13 C31 C28 C29 C30 0.000 0.0 1 +KDW sp2_sp3_8 C27 C28 C31 O3 -90.000 20.0 6 +KDW sp2_sp3_9 C28 C29 C30 H30 150.000 20.0 6 +KDW const_14 C4 C5 C6 O1 0.000 0.0 1 +KDW const_15 C4 C5 C52 C51 180.000 0.0 1 +KDW const_16 O3 C32 C33 C34 180.000 0.0 1 +KDW const_17 O3 C32 C42 C43 0.000 0.0 1 +KDW const_18 C32 C33 C34 O5 180.000 0.0 1 +KDW const_19 O5 C34 C35 C36 0.000 0.0 1 +KDW sp2_sp2_4 C35 C34 O5 C44 180.000 5.0 2 +KDW sp2_sp3_10 C41 C35 C36 N4 -90.000 20.0 6 +KDW const_20 C36 C35 C41 C42 180.000 0.0 1 +KDW sp3_sp3_4 C35 C36 N4 C37 180.000 10.0 3 +KDW sp3_sp3_5 N4 C37 C38 N5 180.000 10.0 3 +KDW sp3_sp3_6 C38 C37 N4 C36 -60.000 10.0 3 +KDW sp2_sp3_11 C39 N5 C38 C37 120.000 20.0 6 +KDW sp2_sp3_12 N5 C39 C40 H42 0.000 20.0 6 +KDW sp2_sp2_5 C40 C39 N5 C38 180.000 5.0 2 +KDW const_21 C35 C41 C42 C43 180.000 0.0 1 +KDW const_22 C15 C14 C6 O1 180.000 0.0 1 +KDW sp2_sp2_6 C14 C6 O1 C7 180.000 5.0 2 +KDW sp2_sp3_13 C41 C42 C43 H46 150.000 20.0 6 +KDW sp2_sp3_14 C46 C45 C44 O5 -90.000 20.0 6 +KDW sp2_sp3_15 C45 C44 O5 C34 180.000 20.0 3 +KDW const_23 C44 C45 C46 N6 180.000 0.0 1 +KDW const_24 C44 C45 C49 C48 180.000 0.0 1 +KDW const_25 C45 C46 N6 C47 0.000 0.0 1 +KDW const_26 N6 C47 C48 C50 180.000 0.0 1 +KDW const_27 C48 C47 N6 C46 0.000 0.0 1 +KDW const_28 C50 C48 C49 C45 180.000 0.0 1 +KDW const_29 C53 C51 C52 C5 180.000 0.0 1 +KDW sp2_sp3_16 C15 C51 C53 H55 150.000 20.0 6 +KDW sp2_sp3_17 C8 C7 O1 C6 180.000 20.0 3 +KDW sp2_sp3_18 C12 C8 C7 O1 -90.000 20.0 6 +KDW const_30 C11 C12 C8 C7 180.000 0.0 1 +KDW const_31 C7 C8 C9 N2 180.000 0.0 1 +KDW const_32 N2 C10 C11 C13 180.000 0.0 1 +KDW const_33 C11 C10 N2 C9 0.000 0.0 1 +KDW const_34 C6 C14 C15 O2 180.000 0.0 1 +KDW sp2_sp2_7 C14 C15 O2 C16 180.000 5.0 2 +KDW const_35 O2 C15 C51 C53 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -606,117 +738,162 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -KDW chir_1 N1 C3 C4 H1 both -KDW chir_2 N4 C37 C36 H58 both +KDW chir_1 N1 C3 C4 H1 both +KDW chir_2 N4 C37 C36 H58 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -KDW plan-1 C10 0.020 -KDW plan-1 C11 0.020 -KDW plan-1 C12 0.020 -KDW plan-1 C13 0.020 -KDW plan-1 C7 0.020 -KDW plan-1 C8 0.020 -KDW plan-1 C9 0.020 -KDW plan-1 H16 0.020 -KDW plan-1 H7 0.020 -KDW plan-1 H8 0.020 -KDW plan-1 N2 0.020 -KDW plan-2 C14 0.020 -KDW plan-2 C15 0.020 -KDW plan-2 C4 0.020 -KDW plan-2 C5 0.020 -KDW plan-2 C51 0.020 -KDW plan-2 C52 0.020 -KDW plan-2 C53 0.020 -KDW plan-2 C6 0.020 -KDW plan-2 H54 0.020 -KDW plan-2 H9 0.020 -KDW plan-2 O1 0.020 -KDW plan-2 O2 0.020 -KDW plan-3 C16 0.020 -KDW plan-3 C17 0.020 -KDW plan-3 C18 0.020 -KDW plan-3 C19 0.020 -KDW plan-3 C20 0.020 -KDW plan-3 C21 0.020 -KDW plan-3 C22 0.020 -KDW plan-3 C23 0.020 -KDW plan-3 C24 0.020 -KDW plan-3 H21 0.020 -KDW plan-3 H22 0.020 -KDW plan-3 H23 0.020 -KDW plan-4 C21 0.020 -KDW plan-4 C24 0.020 -KDW plan-4 C25 0.020 -KDW plan-4 C26 0.020 -KDW plan-4 C27 0.020 -KDW plan-4 C28 0.020 -KDW plan-4 C29 0.020 -KDW plan-4 C30 0.020 -KDW plan-4 C31 0.020 -KDW plan-4 H27 0.020 -KDW plan-4 H28 0.020 -KDW plan-4 H29 0.020 -KDW plan-5 C32 0.020 -KDW plan-5 C33 0.020 -KDW plan-5 C34 0.020 -KDW plan-5 C35 0.020 -KDW plan-5 C36 0.020 -KDW plan-5 C41 0.020 -KDW plan-5 C42 0.020 -KDW plan-5 C43 0.020 -KDW plan-5 H35 0.020 -KDW plan-5 H45 0.020 -KDW plan-5 O3 0.020 -KDW plan-5 O5 0.020 -KDW plan-6 C44 0.020 -KDW plan-6 C45 0.020 -KDW plan-6 C46 0.020 -KDW plan-6 C47 0.020 -KDW plan-6 C48 0.020 -KDW plan-6 C49 0.020 -KDW plan-6 C50 0.020 -KDW plan-6 H51 0.020 -KDW plan-6 H52 0.020 -KDW plan-6 H53 0.020 -KDW plan-6 N6 0.020 -KDW plan-7 C 0.020 -KDW plan-7 C1 0.020 -KDW plan-7 N 0.020 -KDW plan-7 O 0.020 -KDW plan-8 C1 0.020 -KDW plan-8 C2 0.020 -KDW plan-8 H17 0.020 -KDW plan-8 N 0.020 -KDW plan-9 C39 0.020 -KDW plan-9 C40 0.020 -KDW plan-9 N5 0.020 -KDW plan-9 O4 0.020 -KDW plan-10 C38 0.020 -KDW plan-10 C39 0.020 -KDW plan-10 H60 0.020 -KDW plan-10 N5 0.020 +KDW plan-1 C10 0.020 +KDW plan-1 C11 0.020 +KDW plan-1 C12 0.020 +KDW plan-1 C13 0.020 +KDW plan-1 C7 0.020 +KDW plan-1 C8 0.020 +KDW plan-1 C9 0.020 +KDW plan-1 H16 0.020 +KDW plan-1 H7 0.020 +KDW plan-1 H8 0.020 +KDW plan-1 N2 0.020 +KDW plan-2 C14 0.020 +KDW plan-2 C15 0.020 +KDW plan-2 C4 0.020 +KDW plan-2 C5 0.020 +KDW plan-2 C51 0.020 +KDW plan-2 C52 0.020 +KDW plan-2 C53 0.020 +KDW plan-2 C6 0.020 +KDW plan-2 H54 0.020 +KDW plan-2 H9 0.020 +KDW plan-2 O1 0.020 +KDW plan-2 O2 0.020 +KDW plan-3 C16 0.020 +KDW plan-3 C17 0.020 +KDW plan-3 C18 0.020 +KDW plan-3 C19 0.020 +KDW plan-3 C20 0.020 +KDW plan-3 C21 0.020 +KDW plan-3 C22 0.020 +KDW plan-3 C23 0.020 +KDW plan-3 C24 0.020 +KDW plan-3 H21 0.020 +KDW plan-3 H22 0.020 +KDW plan-3 H23 0.020 +KDW plan-4 C21 0.020 +KDW plan-4 C24 0.020 +KDW plan-4 C25 0.020 +KDW plan-4 C26 0.020 +KDW plan-4 C27 0.020 +KDW plan-4 C28 0.020 +KDW plan-4 C29 0.020 +KDW plan-4 C30 0.020 +KDW plan-4 C31 0.020 +KDW plan-4 H27 0.020 +KDW plan-4 H28 0.020 +KDW plan-4 H29 0.020 +KDW plan-5 C32 0.020 +KDW plan-5 C33 0.020 +KDW plan-5 C34 0.020 +KDW plan-5 C35 0.020 +KDW plan-5 C36 0.020 +KDW plan-5 C41 0.020 +KDW plan-5 C42 0.020 +KDW plan-5 C43 0.020 +KDW plan-5 H35 0.020 +KDW plan-5 H45 0.020 +KDW plan-5 O3 0.020 +KDW plan-5 O5 0.020 +KDW plan-6 C44 0.020 +KDW plan-6 C45 0.020 +KDW plan-6 C46 0.020 +KDW plan-6 C47 0.020 +KDW plan-6 C48 0.020 +KDW plan-6 C49 0.020 +KDW plan-6 C50 0.020 +KDW plan-6 H51 0.020 +KDW plan-6 H52 0.020 +KDW plan-6 H53 0.020 +KDW plan-6 N6 0.020 +KDW plan-7 C 0.020 +KDW plan-7 C1 0.020 +KDW plan-7 N 0.020 +KDW plan-7 O 0.020 +KDW plan-8 C1 0.020 +KDW plan-8 C2 0.020 +KDW plan-8 H17 0.020 +KDW plan-8 N 0.020 +KDW plan-9 C39 0.020 +KDW plan-9 C40 0.020 +KDW plan-9 N5 0.020 +KDW plan-9 O4 0.020 +KDW plan-10 C38 0.020 +KDW plan-10 C39 0.020 +KDW plan-10 H60 0.020 +KDW plan-10 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KDW ring-1 C8 YES +KDW ring-1 C10 YES +KDW ring-1 C11 YES +KDW ring-1 C12 YES +KDW ring-1 C9 YES +KDW ring-1 N2 YES +KDW ring-2 C5 YES +KDW ring-2 C6 YES +KDW ring-2 C15 YES +KDW ring-2 C14 YES +KDW ring-2 C51 YES +KDW ring-2 C52 YES +KDW ring-3 C17 YES +KDW ring-3 C18 YES +KDW ring-3 C19 YES +KDW ring-3 C20 YES +KDW ring-3 C21 YES +KDW ring-3 C22 YES +KDW ring-4 C24 YES +KDW ring-4 C25 YES +KDW ring-4 C26 YES +KDW ring-4 C27 YES +KDW ring-4 C28 YES +KDW ring-4 C29 YES +KDW ring-5 C32 YES +KDW ring-5 C33 YES +KDW ring-5 C34 YES +KDW ring-5 C35 YES +KDW ring-5 C41 YES +KDW ring-5 C42 YES +KDW ring-6 C45 YES +KDW ring-6 C46 YES +KDW ring-6 C47 YES +KDW ring-6 C48 YES +KDW ring-6 C49 YES +KDW ring-6 N6 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -KDW InChI InChI 1.03 InChI=1S/C54H58N8O6/c1-35-17-47(29-57-13-15-61-39(5)63)53(65-31-43-19-41(23-55)25-59-27-43)21-51(35)67-33-45-9-7-11-49(37(45)3)50-12-8-10-46(38(50)4)34-68-52-22-54(66-32-44-20-42(24-56)26-60-28-44)48(18-36(52)2)30-58-14-16-62-40(6)64/h7-12,17-22,25-28,57-58H,13-16,29-34H2,1-6H3,(H,61,63)(H,62,64) -KDW InChIKey InChI 1.03 RNCINFJGGSQEHN-UHFFFAOYSA-N -KDW SMILES_CANONICAL CACTVS 3.385 CC(=O)NCCNCc1cc(C)c(OCc2cccc(c2C)c3cccc(COc4cc(OCc5cncc(c5)C#N)c(CNCCNC(C)=O)cc4C)c3C)cc1OCc6cncc(c6)C#N -KDW SMILES CACTVS 3.385 CC(=O)NCCNCc1cc(C)c(OCc2cccc(c2C)c3cccc(COc4cc(OCc5cncc(c5)C#N)c(CNCCNC(C)=O)cc4C)c3C)cc1OCc6cncc(c6)C#N -KDW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1cc(c(cc1OCc2cccc(c2C)c3cccc(c3C)COc4cc(c(cc4C)CNCCNC(=O)C)OCc5cc(cnc5)C#N)OCc6cc(cnc6)C#N)CNCCNC(=O)C -KDW SMILES "OpenEye OEToolkits" 2.0.7 Cc1cc(c(cc1OCc2cccc(c2C)c3cccc(c3C)COc4cc(c(cc4C)CNCCNC(=O)C)OCc5cc(cnc5)C#N)OCc6cc(cnc6)C#N)CNCCNC(=O)C +KDW InChI InChI 1.03 "InChI=1S/C54H58N8O6/c1-35-17-47(29-57-13-15-61-39(5)63)53(65-31-43-19-41(23-55)25-59-27-43)21-51(35)67-33-45-9-7-11-49(37(45)3)50-12-8-10-46(38(50)4)34-68-52-22-54(66-32-44-20-42(24-56)26-60-28-44)48(18-36(52)2)30-58-14-16-62-40(6)64/h7-12,17-22,25-28,57-58H,13-16,29-34H2,1-6H3,(H,61,63)(H,62,64)" +KDW InChIKey InChI 1.03 RNCINFJGGSQEHN-UHFFFAOYSA-N +KDW SMILES_CANONICAL CACTVS 3.385 "CC(=O)NCCNCc1cc(C)c(OCc2cccc(c2C)c3cccc(COc4cc(OCc5cncc(c5)C#N)c(CNCCNC(C)=O)cc4C)c3C)cc1OCc6cncc(c6)C#N" +KDW SMILES CACTVS 3.385 "CC(=O)NCCNCc1cc(C)c(OCc2cccc(c2C)c3cccc(COc4cc(OCc5cncc(c5)C#N)c(CNCCNC(C)=O)cc4C)c3C)cc1OCc6cncc(c6)C#N" +KDW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(cc1OCc2cccc(c2C)c3cccc(c3C)COc4cc(c(cc4C)CNCCNC(=O)C)OCc5cc(cnc5)C#N)OCc6cc(cnc6)C#N)CNCCNC(=O)C" +KDW SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(cc1OCc2cccc(c2C)c3cccc(c3C)COc4cc(c(cc4C)CNCCNC(=O)C)OCc5cc(cnc5)C#N)OCc6cc(cnc6)C#N)CNCCNC(=O)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KDW acedrg 243 "dictionary generator" -KDW acedrg_database 11 "data source" -KDW rdkit 2017.03.2 "Chemoinformatics tool" -KDW refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KDW acedrg 326 "dictionary generator" +KDW acedrg_database 12 "data source" +KDW rdkit 2023.03.3 "Chemoinformatics tool" +KDW servalcat 0.4.120 'optimization tool' diff --git a/k/KEZ.cif b/k/KEZ.cif index 002d40018..6d965afa6 100644 --- a/k/KEZ.cif +++ b/k/KEZ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,119 +7,170 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -KEZ KEZ "3-acetylene dicyclotyrosine" NON-POLYMER 44 26 . -# +KEZ KEZ "3-acetylene dicyclotyrosine" NON-POLYMER 44 26 . + data_comp_KEZ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KEZ C02 C CR6 0 -6.733 18.086 268.466 -KEZ C03 C CR16 0 -6.841 17.003 267.602 -KEZ C04 C CR16 0 -6.548 17.156 266.253 -KEZ C05 C CR6 0 -6.148 18.382 265.732 -KEZ C06 C CH2 0 -5.830 18.530 264.265 -KEZ C07 C CH1 0 -7.012 19.047 263.406 -KEZ C08 C CR6 0 -8.107 17.999 263.344 -KEZ C10 C CH1 0 -9.643 19.493 264.621 -KEZ C11 C CH2 0 -9.822 19.215 266.135 -KEZ C12 C CR6 0 -10.950 18.261 266.440 -KEZ C13 C CR16 0 -12.277 18.650 266.291 -KEZ C14 C CR16 0 -13.322 17.778 266.570 -KEZ C15 C CR6 0 -13.050 16.490 267.005 -KEZ C17 C CR16 0 -11.734 16.083 267.159 -KEZ C18 C CR16 0 -10.698 16.964 266.878 -KEZ C19 C CR6 0 -8.655 20.626 264.425 -KEZ C23 C CR16 0 -6.036 19.463 266.596 -KEZ C24 C CR6 0 -6.325 19.339 267.963 -KEZ C25 C CSP 0 -6.206 20.476 268.841 -KEZ C26 C CSP 0 -6.128 21.427 269.530 -KEZ N09 N NR6 0 -9.285 18.275 263.902 -KEZ N20 N NR6 0 -7.473 20.351 263.873 -KEZ O01 O OH1 0 -7.027 17.912 269.799 -KEZ O16 O OH1 0 -14.079 15.623 267.282 -KEZ O21 O O 0 -8.974 21.767 264.782 -KEZ O22 O O 0 -7.876 16.929 262.766 -KEZ H1 H H 0 -7.113 16.165 267.935 -KEZ H2 H H 0 -6.627 16.413 265.678 -KEZ H3 H H 0 -5.545 17.663 263.917 -KEZ H4 H H 0 -5.080 19.149 264.169 -KEZ H5 H H 0 -6.656 19.166 262.451 -KEZ H6 H H 0 -10.551 19.816 264.265 -KEZ H7 H H 0 -9.994 20.060 266.594 -KEZ H8 H H 0 -8.989 18.847 266.488 -KEZ H9 H H 0 -12.473 19.524 265.996 -KEZ H10 H H 0 -14.215 18.061 266.463 -KEZ H11 H H 0 -11.543 15.208 267.455 -KEZ H12 H H 0 -9.807 16.676 266.986 -KEZ H13 H H 0 -5.763 20.299 266.251 -KEZ H14 H H 0 -6.092 22.196 270.070 -KEZ H15 H H 0 -9.893 17.676 263.821 -KEZ H16 H H 0 -6.931 21.009 263.785 -KEZ H17 H H 0 -7.675 18.350 270.157 -KEZ H18 H H 0 -13.983 14.780 267.133 +KEZ C02 C1 C CR6 0 -1.303 2.423 1.471 +KEZ C03 C2 C CR16 0 -1.193 1.585 2.576 +KEZ C04 C3 C CR16 0 -1.665 0.287 2.512 +KEZ C05 C4 C CR6 0 -2.239 -0.220 1.354 +KEZ C06 C5 C CH2 0 -2.759 -1.639 1.299 +KEZ C07 C6 C CH1 0 -1.708 -2.707 0.895 +KEZ C08 C7 C CR6 0 -1.271 -2.533 -0.552 +KEZ C10 C8 C CH1 0 1.036 -1.879 0.184 +KEZ C11 C9 C CH2 0 1.384 -0.370 0.245 +KEZ C12 C10 C CR6 0 1.931 0.186 -1.048 +KEZ C13 C11 C CR16 0 1.098 0.794 -1.978 +KEZ C14 C12 C CR16 0 1.592 1.308 -3.166 +KEZ C15 C13 C CR6 0 2.944 1.227 -3.445 +KEZ C17 C14 C CR16 0 3.793 0.627 -2.529 +KEZ C18 C15 C CR16 0 3.286 0.117 -1.346 +KEZ C19 C16 C CR6 0 0.690 -2.398 1.571 +KEZ C23 C17 C CR16 0 -2.358 0.625 0.259 +KEZ C24 C18 C CR6 0 -1.891 1.944 0.290 +KEZ C25 C19 C CSP 0 -2.030 2.768 -0.884 +KEZ C26 C20 C CSP 0 -2.143 3.440 -1.841 +KEZ N09 N1 N NH1 0 -0.015 -2.162 -0.794 +KEZ N20 N2 N NH1 0 -0.573 -2.745 1.819 +KEZ O01 O1 O OH1 0 -0.807 3.674 1.660 +KEZ O16 O2 O OH1 0 3.387 1.750 -4.631 +KEZ O21 O3 O O 0 1.586 -2.494 2.420 +KEZ O22 O4 O O 0 -2.085 -2.758 -1.457 +KEZ H1 H1 H H 0 -0.796 1.909 3.375 +KEZ H2 H2 H H 0 -1.581 -0.272 3.268 +KEZ H3 H3 H H 0 -3.118 -1.875 2.177 +KEZ H4 H4 H H 0 -3.500 -1.678 0.663 +KEZ H5 H5 H H 0 -2.179 -3.611 0.956 +KEZ H6 H6 H H 0 1.882 -2.365 -0.119 +KEZ H7 H7 H H 0 2.044 -0.229 0.953 +KEZ H8 H8 H H 0 0.580 0.127 0.491 +KEZ H9 H9 H H 0 0.173 0.855 -1.800 +KEZ H10 H10 H H 0 1.008 1.714 -3.783 +KEZ H11 H11 H H 0 4.716 0.567 -2.711 +KEZ H12 H12 H H 0 3.874 -0.290 -0.730 +KEZ H13 H13 H H 0 -2.747 0.321 -0.546 +KEZ H14 H14 H H 0 -2.233 3.980 -2.609 +KEZ H15 H15 H H 0 0.212 -2.086 -1.629 +KEZ H16 H16 H H 0 -0.746 -3.032 2.620 +KEZ H17 H17 H H 0 -0.881 4.178 0.973 +KEZ H18 H18 H H 0 4.236 1.668 -4.746 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KEZ C02 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OH){1|C<3>,2|H<1>} +KEZ C03 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|C<4>} +KEZ C04 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +KEZ C05 C[6a](C[6a]C[6a]H)2(CC[6]HH){1|C<2>,1|C<3>,1|H<1>} +KEZ C06 C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(H)2 +KEZ C07 C[6](C[6]N[6]O)(N[6]C[6]H)(CC[6a]HH)(H){1|C<4>,1|H<1>,1|O<1>} +KEZ C08 C[6](C[6]N[6]CH)(N[6]C[6]H)(O){1|C<3>,1|C<4>,2|H<1>} +KEZ C10 C[6](C[6]N[6]O)(N[6]C[6]H)(CC[6a]HH)(H){1|C<4>,1|H<1>,1|O<1>} +KEZ C11 C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(H)2 +KEZ C12 C[6a](C[6a]C[6a]H)2(CC[6]HH){1|C<3>,2|H<1>} +KEZ C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +KEZ C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +KEZ C15 C[6a](C[6a]C[6a]H)2(OH){1|C<3>,2|H<1>} +KEZ C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +KEZ C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +KEZ C19 C[6](C[6]N[6]CH)(N[6]C[6]H)(O){1|C<3>,1|C<4>,2|H<1>} +KEZ C23 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|O<2>} +KEZ C24 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC){1|C<3>,1|C<4>,1|H<1>} +KEZ C25 C(C[6a]C[6a]2)(CH) +KEZ C26 C(CC[6a])(H) +KEZ N09 N[6](C[6]C[6]CH)(C[6]C[6]O)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>} +KEZ N20 N[6](C[6]C[6]CH)(C[6]C[6]O)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>} +KEZ O01 O(C[6a]C[6a]2)(H) +KEZ O16 O(C[6a]C[6a]2)(H) +KEZ O21 O(C[6]C[6]N[6]) +KEZ O22 O(C[6]C[6]N[6]) +KEZ H1 H(C[6a]C[6a]2) +KEZ H2 H(C[6a]C[6a]2) +KEZ H3 H(CC[6a]C[6]H) +KEZ H4 H(CC[6a]C[6]H) +KEZ H5 H(C[6]C[6]N[6]C) +KEZ H6 H(C[6]C[6]N[6]C) +KEZ H7 H(CC[6a]C[6]H) +KEZ H8 H(CC[6a]C[6]H) +KEZ H9 H(C[6a]C[6a]2) +KEZ H10 H(C[6a]C[6a]2) +KEZ H11 H(C[6a]C[6a]2) +KEZ H12 H(C[6a]C[6a]2) +KEZ H13 H(C[6a]C[6a]2) +KEZ H14 H(CC) +KEZ H15 H(N[6]C[6]2) +KEZ H16 H(N[6]C[6]2) +KEZ H17 H(OC[6a]) +KEZ H18 H(OC[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KEZ C08 O22 DOUBLE n 1.237 0.0100 1.237 0.0100 -KEZ C07 N20 SINGLE n 1.457 0.0100 1.457 0.0100 -KEZ C19 N20 SINGLE n 1.330 0.0100 1.330 0.0100 -KEZ C07 C08 SINGLE n 1.514 0.0100 1.514 0.0100 -KEZ C08 N09 SINGLE n 1.330 0.0100 1.330 0.0100 -KEZ C06 C07 SINGLE n 1.548 0.0100 1.548 0.0100 -KEZ C19 O21 DOUBLE n 1.237 0.0100 1.237 0.0100 -KEZ C10 C19 SINGLE n 1.514 0.0100 1.514 0.0100 -KEZ C10 N09 SINGLE n 1.457 0.0100 1.457 0.0100 -KEZ C10 C11 SINGLE n 1.548 0.0100 1.548 0.0100 -KEZ C05 C06 SINGLE n 1.507 0.0100 1.507 0.0100 -KEZ C04 C05 DOUBLE y 1.388 0.0100 1.388 0.0100 -KEZ C05 C23 SINGLE y 1.385 0.0100 1.385 0.0100 -KEZ C11 C12 SINGLE n 1.507 0.0100 1.507 0.0100 -KEZ C12 C13 DOUBLE y 1.388 0.0100 1.388 0.0100 -KEZ C12 C18 SINGLE y 1.388 0.0100 1.388 0.0100 -KEZ C03 C04 SINGLE y 1.385 0.0100 1.385 0.0100 -KEZ C13 C14 SINGLE y 1.385 0.0100 1.385 0.0100 -KEZ C17 C18 DOUBLE y 1.385 0.0100 1.385 0.0100 -KEZ C14 C15 DOUBLE y 1.383 0.0100 1.383 0.0100 -KEZ C15 C17 SINGLE y 1.383 0.0100 1.383 0.0100 -KEZ C15 O16 SINGLE n 1.374 0.0155 1.374 0.0155 -KEZ C23 C24 DOUBLE y 1.398 0.0119 1.398 0.0119 -KEZ C02 C03 DOUBLE y 1.386 0.0100 1.386 0.0100 -KEZ C02 C24 SINGLE y 1.406 0.0100 1.406 0.0100 -KEZ C24 C25 SINGLE n 1.441 0.0119 1.441 0.0119 -KEZ C02 O01 SINGLE n 1.374 0.0155 1.374 0.0155 -KEZ C25 C26 TRIPLE n 1.177 0.0147 1.177 0.0147 -KEZ C03 H1 SINGLE n 1.082 0.0130 0.942 0.0170 -KEZ C04 H2 SINGLE n 1.082 0.0130 0.943 0.0173 -KEZ C06 H3 SINGLE n 1.089 0.0100 0.977 0.0125 -KEZ C06 H4 SINGLE n 1.089 0.0100 0.977 0.0125 -KEZ C07 H5 SINGLE n 1.089 0.0100 1.027 0.0200 -KEZ C10 H6 SINGLE n 1.089 0.0100 1.027 0.0200 -KEZ C11 H7 SINGLE n 1.089 0.0100 0.977 0.0125 -KEZ C11 H8 SINGLE n 1.089 0.0100 0.977 0.0125 -KEZ C13 H9 SINGLE n 1.082 0.0130 0.943 0.0173 -KEZ C14 H10 SINGLE n 1.082 0.0130 0.943 0.0169 -KEZ C17 H11 SINGLE n 1.082 0.0130 0.943 0.0169 -KEZ C18 H12 SINGLE n 1.082 0.0130 0.943 0.0173 -KEZ C23 H13 SINGLE n 1.082 0.0130 0.944 0.0123 -KEZ C26 H14 SINGLE n 1.048 0.0100 0.940 0.0200 -KEZ N09 H15 SINGLE n 1.016 0.0100 0.856 0.0200 -KEZ N20 H16 SINGLE n 1.016 0.0100 0.856 0.0200 -KEZ O01 H17 SINGLE n 0.966 0.0059 0.861 0.0200 -KEZ O16 H18 SINGLE n 0.966 0.0059 0.861 0.0200 +KEZ C08 O22 DOUBLE n 1.237 0.0100 1.237 0.0100 +KEZ C07 N20 SINGLE n 1.459 0.0100 1.459 0.0100 +KEZ C19 N20 SINGLE n 1.327 0.0100 1.327 0.0100 +KEZ C07 C08 SINGLE n 1.515 0.0100 1.515 0.0100 +KEZ C08 N09 SINGLE n 1.327 0.0100 1.327 0.0100 +KEZ C06 C07 SINGLE n 1.547 0.0100 1.547 0.0100 +KEZ C19 O21 DOUBLE n 1.237 0.0100 1.237 0.0100 +KEZ C10 C19 SINGLE n 1.515 0.0100 1.515 0.0100 +KEZ C10 N09 SINGLE n 1.459 0.0100 1.459 0.0100 +KEZ C10 C11 SINGLE n 1.547 0.0100 1.547 0.0100 +KEZ C05 C06 SINGLE n 1.507 0.0100 1.507 0.0100 +KEZ C04 C05 DOUBLE y 1.387 0.0146 1.387 0.0146 +KEZ C05 C23 SINGLE y 1.386 0.0152 1.386 0.0152 +KEZ C11 C12 SINGLE n 1.507 0.0100 1.507 0.0100 +KEZ C12 C13 DOUBLE y 1.387 0.0146 1.387 0.0146 +KEZ C12 C18 SINGLE y 1.387 0.0146 1.387 0.0146 +KEZ C03 C04 SINGLE y 1.384 0.0114 1.384 0.0114 +KEZ C13 C14 SINGLE y 1.385 0.0100 1.385 0.0100 +KEZ C17 C18 DOUBLE y 1.385 0.0100 1.385 0.0100 +KEZ C14 C15 DOUBLE y 1.383 0.0100 1.383 0.0100 +KEZ C15 C17 SINGLE y 1.383 0.0100 1.383 0.0100 +KEZ C15 O16 SINGLE n 1.365 0.0137 1.365 0.0137 +KEZ C23 C24 DOUBLE y 1.399 0.0100 1.399 0.0100 +KEZ C02 C03 DOUBLE y 1.390 0.0141 1.390 0.0141 +KEZ C02 C24 SINGLE y 1.399 0.0100 1.399 0.0100 +KEZ C24 C25 SINGLE n 1.440 0.0100 1.440 0.0100 +KEZ C02 O01 SINGLE n 1.354 0.0131 1.354 0.0131 +KEZ C25 C26 TRIPLE n 1.175 0.0200 1.175 0.0200 +KEZ C03 H1 SINGLE n 1.085 0.0150 0.949 0.0200 +KEZ C04 H2 SINGLE n 1.085 0.0150 0.944 0.0143 +KEZ C06 H3 SINGLE n 1.092 0.0100 0.977 0.0122 +KEZ C06 H4 SINGLE n 1.092 0.0100 0.977 0.0122 +KEZ C07 H5 SINGLE n 1.092 0.0100 1.021 0.0200 +KEZ C10 H6 SINGLE n 1.092 0.0100 1.021 0.0200 +KEZ C11 H7 SINGLE n 1.092 0.0100 0.977 0.0122 +KEZ C11 H8 SINGLE n 1.092 0.0100 0.977 0.0122 +KEZ C13 H9 SINGLE n 1.085 0.0150 0.944 0.0143 +KEZ C14 H10 SINGLE n 1.085 0.0150 0.942 0.0174 +KEZ C17 H11 SINGLE n 1.085 0.0150 0.942 0.0174 +KEZ C18 H12 SINGLE n 1.085 0.0150 0.944 0.0143 +KEZ C23 H13 SINGLE n 1.085 0.0150 0.945 0.0132 +KEZ C26 H14 SINGLE n 1.044 0.0220 0.943 0.0200 +KEZ N09 H15 SINGLE n 1.013 0.0120 0.867 0.0200 +KEZ N20 H16 SINGLE n 1.013 0.0120 0.867 0.0200 +KEZ O01 H17 SINGLE n 0.966 0.0059 0.858 0.0200 +KEZ O16 H18 SINGLE n 0.966 0.0059 0.858 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -128,82 +178,83 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KEZ C03 C02 C24 119.591 1.50 -KEZ C03 C02 O01 120.204 3.00 -KEZ C24 C02 O01 120.204 3.00 -KEZ C04 C03 C02 119.940 1.50 -KEZ C04 C03 H1 120.252 1.50 -KEZ C02 C03 H1 119.808 1.50 -KEZ C05 C04 C03 121.340 1.50 -KEZ C05 C04 H2 119.377 1.50 -KEZ C03 C04 H2 119.284 1.50 -KEZ C06 C05 C04 120.731 1.50 -KEZ C06 C05 C23 120.707 1.50 -KEZ C04 C05 C23 118.562 1.50 -KEZ C07 C06 C05 113.329 1.63 -KEZ C07 C06 H3 108.861 1.50 -KEZ C07 C06 H4 108.861 1.50 -KEZ C05 C06 H3 108.889 1.50 -KEZ C05 C06 H4 108.889 1.50 -KEZ H3 C06 H4 107.905 1.50 -KEZ N20 C07 C08 112.950 1.50 -KEZ N20 C07 C06 110.825 1.50 -KEZ N20 C07 H5 107.861 1.50 -KEZ C08 C07 C06 109.465 1.50 -KEZ C08 C07 H5 107.126 1.50 -KEZ C06 C07 H5 106.969 1.50 -KEZ O22 C08 C07 119.063 1.50 -KEZ O22 C08 N09 122.605 1.50 -KEZ C07 C08 N09 118.332 1.50 -KEZ C19 C10 N09 112.950 1.50 -KEZ C19 C10 C11 109.465 1.50 -KEZ C19 C10 H6 107.126 1.50 -KEZ N09 C10 C11 110.825 1.50 -KEZ N09 C10 H6 107.861 1.50 -KEZ C11 C10 H6 106.969 1.50 -KEZ C10 C11 C12 113.329 1.63 -KEZ C10 C11 H7 108.861 1.50 -KEZ C10 C11 H8 108.861 1.50 -KEZ C12 C11 H7 108.889 1.50 -KEZ C12 C11 H8 108.889 1.50 -KEZ H7 C11 H8 107.905 1.50 -KEZ C11 C12 C13 121.043 1.50 -KEZ C11 C12 C18 121.043 1.50 -KEZ C13 C12 C18 117.915 1.50 -KEZ C12 C13 C14 121.386 1.50 -KEZ C12 C13 H9 119.354 1.50 -KEZ C14 C13 H9 119.261 1.50 -KEZ C13 C14 C15 119.856 1.50 -KEZ C13 C14 H10 120.153 1.50 -KEZ C15 C14 H10 119.991 1.50 -KEZ C14 C15 C17 119.602 1.50 -KEZ C14 C15 O16 120.199 3.00 -KEZ C17 C15 O16 120.199 3.00 -KEZ C18 C17 C15 119.856 1.50 -KEZ C18 C17 H11 120.153 1.50 -KEZ C15 C17 H11 119.991 1.50 -KEZ C12 C18 C17 121.386 1.50 -KEZ C12 C18 H12 119.354 1.50 -KEZ C17 C18 H12 119.261 1.50 -KEZ N20 C19 O21 122.605 1.50 -KEZ N20 C19 C10 118.332 1.50 -KEZ O21 C19 C10 119.063 1.50 -KEZ C05 C23 C24 121.337 1.50 -KEZ C05 C23 H13 119.057 1.50 -KEZ C24 C23 H13 119.606 1.50 -KEZ C23 C24 C02 119.230 1.50 -KEZ C23 C24 C25 120.646 1.50 -KEZ C02 C24 C25 120.123 1.50 -KEZ C24 C25 C26 178.016 1.50 -KEZ C25 C26 H14 178.126 3.00 -KEZ C08 N09 C10 125.927 1.91 -KEZ C08 N09 H15 116.543 1.92 -KEZ C10 N09 H15 117.530 2.11 -KEZ C07 N20 C19 125.927 1.91 -KEZ C07 N20 H16 117.530 2.11 -KEZ C19 N20 H16 116.543 1.92 -KEZ C02 O01 H17 120.000 3.00 -KEZ C15 O16 H18 120.000 3.00 +KEZ C03 C02 C24 119.907 1.50 +KEZ C03 C02 O01 119.259 3.00 +KEZ C24 C02 O01 120.834 3.00 +KEZ C04 C03 C02 119.748 1.50 +KEZ C04 C03 H1 120.338 1.50 +KEZ C02 C03 H1 119.914 1.50 +KEZ C05 C04 C03 121.474 1.50 +KEZ C05 C04 H2 119.311 1.50 +KEZ C03 C04 H2 119.215 1.50 +KEZ C06 C05 C04 120.707 1.50 +KEZ C06 C05 C23 120.585 1.50 +KEZ C04 C05 C23 118.708 1.50 +KEZ C07 C06 C05 113.278 1.50 +KEZ C07 C06 H3 108.899 1.50 +KEZ C07 C06 H4 108.899 1.50 +KEZ C05 C06 H3 108.850 1.50 +KEZ C05 C06 H4 108.850 1.50 +KEZ H3 C06 H4 107.789 1.50 +KEZ N20 C07 C08 112.645 1.50 +KEZ N20 C07 C06 111.669 1.79 +KEZ N20 C07 H5 107.637 1.60 +KEZ C08 C07 C06 109.695 1.97 +KEZ C08 C07 H5 107.228 1.50 +KEZ C06 C07 H5 106.692 1.50 +KEZ O22 C08 C07 119.189 1.88 +KEZ O22 C08 N09 122.813 1.50 +KEZ C07 C08 N09 117.998 1.50 +KEZ C19 C10 N09 112.645 1.50 +KEZ C19 C10 C11 109.695 1.97 +KEZ C19 C10 H6 107.228 1.50 +KEZ N09 C10 C11 111.669 1.79 +KEZ N09 C10 H6 107.637 1.60 +KEZ C11 C10 H6 106.692 1.50 +KEZ C10 C11 C12 113.278 1.50 +KEZ C10 C11 H7 108.899 1.50 +KEZ C10 C11 H8 108.899 1.50 +KEZ C12 C11 H7 108.850 1.50 +KEZ C12 C11 H8 108.850 1.50 +KEZ H7 C11 H8 107.789 1.50 +KEZ C11 C12 C13 120.996 1.50 +KEZ C11 C12 C18 120.996 1.50 +KEZ C13 C12 C18 118.008 1.50 +KEZ C12 C13 C14 121.394 1.50 +KEZ C12 C13 H9 119.351 1.50 +KEZ C14 C13 H9 119.255 1.50 +KEZ C13 C14 C15 119.800 1.50 +KEZ C13 C14 H10 120.174 1.50 +KEZ C15 C14 H10 120.026 1.50 +KEZ C14 C15 C17 119.604 1.50 +KEZ C14 C15 O16 120.198 3.00 +KEZ C17 C15 O16 120.198 3.00 +KEZ C18 C17 C15 119.800 1.50 +KEZ C18 C17 H11 120.174 1.50 +KEZ C15 C17 H11 120.026 1.50 +KEZ C12 C18 C17 121.394 1.50 +KEZ C12 C18 H12 119.351 1.50 +KEZ C17 C18 H12 119.255 1.50 +KEZ N20 C19 O21 122.813 1.50 +KEZ N20 C19 C10 117.998 1.50 +KEZ O21 C19 C10 119.189 1.88 +KEZ C05 C23 C24 121.389 1.50 +KEZ C05 C23 H13 121.172 3.00 +KEZ C24 C23 H13 117.439 1.50 +KEZ C23 C24 C02 118.774 1.50 +KEZ C23 C24 C25 120.749 1.67 +KEZ C02 C24 C25 120.477 3.00 +KEZ C24 C25 C26 180.000 3.00 +KEZ C25 C26 H14 180.000 3.00 +KEZ C08 N09 C10 125.795 3.00 +KEZ C08 N09 H15 117.178 3.00 +KEZ C10 N09 H15 117.027 3.00 +KEZ C07 N20 C19 125.795 3.00 +KEZ C07 N20 H16 117.027 3.00 +KEZ C19 N20 H16 117.178 3.00 +KEZ C02 O01 H17 108.427 3.00 +KEZ C15 O16 H18 109.970 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -214,32 +265,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KEZ const_sp2_sp2_3 O01 C02 C03 C04 180.000 5.0 2 -KEZ const_48 O01 C02 C24 C25 0.000 10.0 2 -KEZ sp2_sp2_11 C03 C02 O01 H17 180.000 5.0 2 -KEZ const_25 C12 C13 C14 C15 0.000 10.0 2 -KEZ const_30 C13 C14 C15 O16 180.000 10.0 2 -KEZ const_35 O16 C15 C17 C18 180.000 10.0 2 -KEZ sp2_sp2_9 C14 C15 O16 H18 180.000 5.0 2 -KEZ const_37 C15 C17 C18 C12 0.000 10.0 2 -KEZ sp2_sp2_3 O21 C19 N20 C07 180.000 5.0 2 -KEZ const_18 C05 C23 C24 C25 180.000 10.0 2 -KEZ other_tor_1 C26 C25 C24 C23 90.000 10.0 1 -KEZ other_tor_3 C24 C25 C26 H14 180.000 10.0 1 -KEZ const_sp2_sp2_5 C02 C03 C04 C05 0.000 5.0 2 -KEZ const_10 C03 C04 C05 C06 180.000 10.0 2 -KEZ const_15 C06 C05 C23 C24 180.000 10.0 2 -KEZ sp2_sp3_26 C04 C05 C06 C07 -90.000 10.0 6 -KEZ sp3_sp3_1 C05 C06 C07 N20 180.000 10.0 3 -KEZ sp2_sp3_2 C19 N20 C07 C06 120.000 10.0 6 -KEZ sp2_sp3_23 O22 C08 C07 C06 -60.000 10.0 6 -KEZ sp2_sp2_7 O22 C08 N09 C10 180.000 5.0 2 -KEZ sp2_sp3_11 O21 C19 C10 C11 -60.000 10.0 6 -KEZ sp2_sp3_14 C08 N09 C10 C11 120.000 10.0 6 -KEZ sp3_sp3_10 C19 C10 C11 C12 180.000 10.0 3 -KEZ sp2_sp3_32 C13 C12 C11 C10 -90.000 10.0 6 -KEZ const_23 C11 C12 C13 C14 180.000 10.0 2 -KEZ const_43 C11 C12 C18 C17 180.000 10.0 2 +KEZ const_0 O01 C02 C03 C04 180.000 0.0 1 +KEZ const_1 O01 C02 C24 C25 0.000 0.0 1 +KEZ sp2_sp2_1 C03 C02 O01 H17 180.000 5.0 2 +KEZ const_2 C12 C13 C14 C15 0.000 0.0 1 +KEZ const_3 C13 C14 C15 O16 180.000 0.0 1 +KEZ const_4 O16 C15 C17 C18 180.000 0.0 1 +KEZ sp2_sp2_2 C14 C15 O16 H18 180.000 5.0 2 +KEZ const_5 C15 C17 C18 C12 0.000 0.0 1 +KEZ sp2_sp2_3 O21 C19 N20 C07 180.000 5.0 1 +KEZ const_6 C05 C23 C24 C25 180.000 0.0 1 +KEZ const_7 C02 C03 C04 C05 0.000 0.0 1 +KEZ const_8 C03 C04 C05 C06 180.000 0.0 1 +KEZ const_9 C06 C05 C23 C24 180.000 0.0 1 +KEZ sp2_sp3_1 C04 C05 C06 C07 -90.000 20.0 6 +KEZ sp3_sp3_1 C05 C06 C07 N20 180.000 10.0 3 +KEZ sp2_sp3_2 C19 N20 C07 C06 120.000 20.0 6 +KEZ sp2_sp3_3 O22 C08 C07 C06 -60.000 20.0 6 +KEZ sp2_sp2_4 O22 C08 N09 C10 180.000 5.0 1 +KEZ sp2_sp3_4 O21 C19 C10 C11 -60.000 20.0 6 +KEZ sp2_sp3_5 C08 N09 C10 C11 120.000 20.0 6 +KEZ sp3_sp3_2 C19 C10 C11 C12 180.000 10.0 3 +KEZ sp2_sp3_6 C13 C12 C11 C10 -90.000 20.0 6 +KEZ const_10 C11 C12 C13 C14 180.000 0.0 1 +KEZ const_11 C11 C12 C18 C17 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -248,71 +298,98 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -KEZ chir_1 C07 N20 C08 C06 positive -KEZ chir_2 C10 N09 C19 C11 positive +KEZ chir_1 C07 N20 C08 C06 positive +KEZ chir_2 C10 N09 C19 C11 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -KEZ plan-1 C02 0.020 -KEZ plan-1 C03 0.020 -KEZ plan-1 C04 0.020 -KEZ plan-1 C05 0.020 -KEZ plan-1 C06 0.020 -KEZ plan-1 C23 0.020 -KEZ plan-1 C24 0.020 -KEZ plan-1 C25 0.020 -KEZ plan-1 H1 0.020 -KEZ plan-1 H13 0.020 -KEZ plan-1 H2 0.020 -KEZ plan-1 O01 0.020 -KEZ plan-2 C11 0.020 -KEZ plan-2 C12 0.020 -KEZ plan-2 C13 0.020 -KEZ plan-2 C14 0.020 -KEZ plan-2 C15 0.020 -KEZ plan-2 C17 0.020 -KEZ plan-2 C18 0.020 -KEZ plan-2 H10 0.020 -KEZ plan-2 H11 0.020 -KEZ plan-2 H12 0.020 -KEZ plan-2 H9 0.020 -KEZ plan-2 O16 0.020 -KEZ plan-3 C07 0.020 -KEZ plan-3 C08 0.020 -KEZ plan-3 N09 0.020 -KEZ plan-3 O22 0.020 -KEZ plan-4 C10 0.020 -KEZ plan-4 C19 0.020 -KEZ plan-4 N20 0.020 -KEZ plan-4 O21 0.020 -KEZ plan-5 C08 0.020 -KEZ plan-5 C10 0.020 -KEZ plan-5 H15 0.020 -KEZ plan-5 N09 0.020 -KEZ plan-6 C07 0.020 -KEZ plan-6 C19 0.020 -KEZ plan-6 H16 0.020 -KEZ plan-6 N20 0.020 +KEZ plan-1 C02 0.020 +KEZ plan-1 C03 0.020 +KEZ plan-1 C04 0.020 +KEZ plan-1 C05 0.020 +KEZ plan-1 C06 0.020 +KEZ plan-1 C23 0.020 +KEZ plan-1 C24 0.020 +KEZ plan-1 C25 0.020 +KEZ plan-1 H1 0.020 +KEZ plan-1 H13 0.020 +KEZ plan-1 H2 0.020 +KEZ plan-1 O01 0.020 +KEZ plan-2 C11 0.020 +KEZ plan-2 C12 0.020 +KEZ plan-2 C13 0.020 +KEZ plan-2 C14 0.020 +KEZ plan-2 C15 0.020 +KEZ plan-2 C17 0.020 +KEZ plan-2 C18 0.020 +KEZ plan-2 H10 0.020 +KEZ plan-2 H11 0.020 +KEZ plan-2 H12 0.020 +KEZ plan-2 H9 0.020 +KEZ plan-2 O16 0.020 +KEZ plan-3 C07 0.020 +KEZ plan-3 C08 0.020 +KEZ plan-3 N09 0.020 +KEZ plan-3 O22 0.020 +KEZ plan-4 C10 0.020 +KEZ plan-4 C19 0.020 +KEZ plan-4 N20 0.020 +KEZ plan-4 O21 0.020 +KEZ plan-5 C08 0.020 +KEZ plan-5 C10 0.020 +KEZ plan-5 H15 0.020 +KEZ plan-5 N09 0.020 +KEZ plan-6 C07 0.020 +KEZ plan-6 C19 0.020 +KEZ plan-6 H16 0.020 +KEZ plan-6 N20 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KEZ ring-1 C02 YES +KEZ ring-1 C03 YES +KEZ ring-1 C04 YES +KEZ ring-1 C05 YES +KEZ ring-1 C23 YES +KEZ ring-1 C24 YES +KEZ ring-2 C12 YES +KEZ ring-2 C13 YES +KEZ ring-2 C14 YES +KEZ ring-2 C15 YES +KEZ ring-2 C17 YES +KEZ ring-2 C18 YES +KEZ ring-3 C07 NO +KEZ ring-3 C08 NO +KEZ ring-3 C10 NO +KEZ ring-3 C19 NO +KEZ ring-3 N09 NO +KEZ ring-3 N20 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -KEZ InChI InChI 1.03 InChI=1S/C20H18N2O4/c1-2-14-9-13(5-8-18(14)24)11-17-20(26)21-16(19(25)22-17)10-12-3-6-15(23)7-4-12/h1,3-9,16-17,23-24H,10-11H2,(H,21,26)(H,22,25)/t16-,17-/m0/s1 -KEZ InChIKey InChI 1.03 LIUSUWHATTTWPP-IRXDYDNUSA-N -KEZ SMILES_CANONICAL CACTVS 3.385 Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(c3)C#C)NC2=O)cc1 -KEZ SMILES CACTVS 3.385 Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)c(c3)C#C)NC2=O)cc1 -KEZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C#Cc1cc(ccc1O)C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)O -KEZ SMILES "OpenEye OEToolkits" 2.0.7 C#Cc1cc(ccc1O)CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3)O +KEZ InChI InChI 1.03 "InChI=1S/C20H18N2O4/c1-2-14-9-13(5-8-18(14)24)11-17-20(26)21-16(19(25)22-17)10-12-3-6-15(23)7-4-12/h1,3-9,16-17,23-24H,10-11H2,(H,21,26)(H,22,25)/t16-,17-/m0/s1" +KEZ InChIKey InChI 1.03 LIUSUWHATTTWPP-IRXDYDNUSA-N +KEZ SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(c3)C#C)NC2=O)cc1" +KEZ SMILES CACTVS 3.385 "Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)c(c3)C#C)NC2=O)cc1" +KEZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C#Cc1cc(ccc1O)C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)O" +KEZ SMILES "OpenEye OEToolkits" 2.0.7 "C#Cc1cc(ccc1O)CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KEZ acedrg 243 "dictionary generator" -KEZ acedrg_database 11 "data source" -KEZ rdkit 2017.03.2 "Chemoinformatics tool" -KEZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KEZ acedrg 326 "dictionary generator" +KEZ acedrg_database 12 "data source" +KEZ rdkit 2023.03.3 "Chemoinformatics tool" +KEZ servalcat 0.4.120 'optimization tool' diff --git a/k/KFS.cif b/k/KFS.cif index 27f0bcaa0..163ab13f0 100644 --- a/k/KFS.cif +++ b/k/KFS.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,94 +7,133 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -KFS KFS "[4-(4-cyano-3-methylphenoxy)phenyl]acetic acid" NON-POLYMER 32 20 . -# +KFS KFS "[4-(4-cyano-3-methylphenoxy)phenyl]acetic acid" NON-POLYMER 32 20 . + data_comp_KFS -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KFS C10 C CR16 0 19.015 -8.791 0.259 -KFS C13 C CH2 0 21.392 -5.824 0.486 -KFS C17 C CR16 0 21.312 -8.079 1.622 -KFS C20 C CR16 0 17.907 -11.269 4.857 -KFS C02 C CSP 0 17.736 -13.261 6.274 -KFS C03 C CR6 0 18.051 -12.650 5.008 -KFS C04 C CR6 0 18.503 -13.432 3.928 -KFS C05 C CH3 0 18.676 -14.928 4.038 -KFS C06 C CR16 0 18.794 -12.795 2.727 -KFS C07 C CR6 0 18.651 -11.427 2.592 -KFS C09 C CR6 0 19.586 -9.666 1.162 -KFS C11 C CR16 0 19.604 -7.552 0.048 -KFS C12 C CR6 0 20.759 -7.173 0.723 -KFS C14 C C 0 20.961 -4.765 1.495 -KFS C18 C CR16 0 20.737 -9.323 1.845 -KFS C19 C CR16 0 18.202 -10.660 3.651 -KFS N01 N NSP 0 17.520 -13.758 7.287 -KFS O08 O O2 0 18.966 -10.901 1.340 -KFS O15 O O 0 19.760 -4.445 1.532 -KFS O16 O OC -1 21.832 -4.270 2.233 -KFS H101 H H 0 18.231 -9.031 -0.207 -KFS H132 H H 0 21.159 -5.516 -0.409 -KFS H131 H H 0 22.362 -5.915 0.524 -KFS H171 H H 0 22.095 -7.843 2.091 -KFS H201 H H 0 17.605 -10.746 5.580 -KFS H053 H H 0 19.321 -15.129 4.735 -KFS H051 H H 0 18.992 -15.289 3.194 -KFS H052 H H 0 17.824 -15.337 4.262 -KFS H061 H H 0 19.098 -13.311 1.995 -KFS H111 H H 0 19.212 -6.955 -0.566 -KFS H181 H H 0 21.126 -9.923 2.460 -KFS H191 H H 0 18.101 -9.728 3.559 +KFS C10 C1 C CR16 0 0.452 -1.029 -2.519 +KFS C13 C2 C CH2 0 1.383 2.291 -4.137 +KFS C17 C3 C CR16 0 1.195 1.510 -1.749 +KFS C20 C4 C CR16 0 -0.199 -3.308 2.942 +KFS C02 C5 C CSP 0 -1.128 -2.521 5.069 +KFS C03 C6 C CR6 0 -0.788 -2.285 3.687 +KFS C04 C7 C CR6 0 -1.050 -1.040 3.096 +KFS C05 C8 C CH3 0 -1.681 0.098 3.861 +KFS C06 C9 C CR16 0 -0.693 -0.861 1.767 +KFS C07 C10 C CR6 0 -0.124 -1.880 1.029 +KFS C09 C11 C CR6 0 0.520 -0.708 -1.181 +KFS C11 C12 C CR16 0 0.708 -0.051 -3.467 +KFS C12 C13 C CR6 0 1.091 1.231 -3.103 +KFS C14 C14 C C 0 0.287 3.346 -4.239 +KFS C18 C15 C CR16 0 0.937 0.547 -0.788 +KFS C19 C16 C CR16 0 0.135 -3.101 1.612 +KFS N01 N1 N NSP 0 -1.397 -2.708 6.164 +KFS O08 O1 O O 0 0.263 -1.779 -0.310 +KFS O15 O2 O O 0 -0.601 3.191 -5.105 +KFS O16 O3 O OC -1 0.329 4.315 -3.450 +KFS H101 H101 H H 0 0.181 -1.890 -2.789 +KFS H132 H132 H H 0 1.495 1.872 -5.012 +KFS H131 H131 H H 0 2.223 2.735 -3.912 +KFS H171 H171 H H 0 1.453 2.375 -1.474 +KFS H201 H201 H H 0 -0.027 -4.143 3.341 +KFS H053 H053 H H 0 -2.478 -0.216 4.320 +KFS H051 H051 H H 0 -1.930 0.815 3.253 +KFS H052 H052 H H 0 -1.048 0.440 4.515 +KFS H061 H061 H H 0 -0.873 -0.029 1.360 +KFS H111 H111 H H 0 0.630 -0.268 -4.383 +KFS H181 H181 H H 0 1.010 0.763 0.124 +KFS H191 H191 H H 0 0.533 -3.793 1.111 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KFS C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +KFS C13 C(C[6a]C[6a]2)(COO)(H)2 +KFS C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +KFS C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|O<2>} +KFS C02 C(C[6a]C[6a]2)(N) +KFS C03 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +KFS C04 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<3>,1|H<1>,1|O<2>} +KFS C05 C(C[6a]C[6a]2)(H)3 +KFS C06 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +KFS C07 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,1|C<4>,1|H<1>} +KFS C09 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,2|H<1>} +KFS C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +KFS C12 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +KFS C14 C(CC[6a]HH)(O)2 +KFS C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +KFS C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +KFS N01 N(CC[6a]) +KFS O08 O(C[6a]C[6a]2)2 +KFS O15 O(CCO) +KFS O16 O(CCO) +KFS H101 H(C[6a]C[6a]2) +KFS H132 H(CC[6a]CH) +KFS H131 H(CC[6a]CH) +KFS H171 H(C[6a]C[6a]2) +KFS H201 H(C[6a]C[6a]2) +KFS H053 H(CC[6a]HH) +KFS H051 H(CC[6a]HH) +KFS H052 H(CC[6a]HH) +KFS H061 H(C[6a]C[6a]2) +KFS H111 H(C[6a]C[6a]2) +KFS H181 H(C[6a]C[6a]2) +KFS H191 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KFS C10 C11 DOUBLE y 1.385 0.0100 1.385 0.0100 -KFS C11 C12 SINGLE y 1.387 0.0100 1.387 0.0100 -KFS C10 C09 SINGLE y 1.377 0.0100 1.377 0.0100 -KFS C14 O15 DOUBLE n 1.244 0.0200 1.244 0.0200 -KFS C13 C12 SINGLE n 1.509 0.0100 1.509 0.0100 -KFS C13 C14 SINGLE n 1.525 0.0126 1.525 0.0126 -KFS C17 C12 DOUBLE y 1.387 0.0100 1.387 0.0100 -KFS C09 O08 SINGLE n 1.390 0.0100 1.390 0.0100 -KFS C09 C18 DOUBLE y 1.377 0.0100 1.377 0.0100 -KFS C07 O08 SINGLE n 1.391 0.0100 1.391 0.0100 -KFS C17 C18 SINGLE y 1.385 0.0100 1.385 0.0100 -KFS C14 O16 SINGLE n 1.244 0.0200 1.244 0.0200 -KFS C06 C07 DOUBLE y 1.379 0.0100 1.379 0.0100 -KFS C07 C19 SINGLE y 1.377 0.0108 1.377 0.0108 -KFS C04 C06 SINGLE y 1.384 0.0118 1.384 0.0118 -KFS C20 C19 DOUBLE y 1.379 0.0100 1.379 0.0100 -KFS C04 C05 SINGLE n 1.504 0.0163 1.504 0.0163 -KFS C03 C04 DOUBLE y 1.397 0.0144 1.397 0.0144 -KFS C20 C03 SINGLE y 1.392 0.0100 1.392 0.0100 -KFS C02 C03 SINGLE n 1.440 0.0102 1.440 0.0102 -KFS C02 N01 TRIPLE n 1.149 0.0200 1.149 0.0200 -KFS C10 H101 SINGLE n 1.082 0.0130 0.943 0.0169 -KFS C13 H132 SINGLE n 1.089 0.0100 0.975 0.0113 -KFS C13 H131 SINGLE n 1.089 0.0100 0.975 0.0113 -KFS C17 H171 SINGLE n 1.082 0.0130 0.943 0.0173 -KFS C20 H201 SINGLE n 1.082 0.0130 0.942 0.0136 -KFS C05 H053 SINGLE n 1.089 0.0100 0.971 0.0135 -KFS C05 H051 SINGLE n 1.089 0.0100 0.971 0.0135 -KFS C05 H052 SINGLE n 1.089 0.0100 0.971 0.0135 -KFS C06 H061 SINGLE n 1.082 0.0130 0.945 0.0164 -KFS C11 H111 SINGLE n 1.082 0.0130 0.943 0.0173 -KFS C18 H181 SINGLE n 1.082 0.0130 0.943 0.0169 -KFS C19 H191 SINGLE n 1.082 0.0130 0.942 0.0129 +KFS C10 C11 DOUBLE y 1.385 0.0100 1.385 0.0100 +KFS C11 C12 SINGLE y 1.387 0.0105 1.387 0.0105 +KFS C10 C09 SINGLE y 1.377 0.0100 1.377 0.0100 +KFS C14 O15 DOUBLE n 1.250 0.0165 1.250 0.0165 +KFS C13 C12 SINGLE n 1.507 0.0101 1.507 0.0101 +KFS C13 C14 SINGLE n 1.525 0.0100 1.525 0.0100 +KFS C17 C12 DOUBLE y 1.387 0.0105 1.387 0.0105 +KFS C09 O08 SINGLE n 1.393 0.0141 1.393 0.0141 +KFS C09 C18 DOUBLE y 1.377 0.0100 1.377 0.0100 +KFS C07 O08 SINGLE n 1.392 0.0100 1.392 0.0100 +KFS C17 C18 SINGLE y 1.385 0.0100 1.385 0.0100 +KFS C14 O16 SINGLE n 1.250 0.0165 1.250 0.0165 +KFS C06 C07 DOUBLE y 1.378 0.0100 1.378 0.0100 +KFS C07 C19 SINGLE y 1.378 0.0128 1.378 0.0128 +KFS C04 C06 SINGLE y 1.386 0.0100 1.386 0.0100 +KFS C20 C19 DOUBLE y 1.387 0.0100 1.387 0.0100 +KFS C04 C05 SINGLE n 1.507 0.0100 1.507 0.0100 +KFS C03 C04 DOUBLE y 1.402 0.0100 1.402 0.0100 +KFS C20 C03 SINGLE y 1.396 0.0100 1.396 0.0100 +KFS C02 C03 SINGLE n 1.442 0.0100 1.442 0.0100 +KFS C02 N01 TRIPLE n 1.143 0.0104 1.143 0.0104 +KFS C10 H101 SINGLE n 1.085 0.0150 0.942 0.0174 +KFS C13 H132 SINGLE n 1.092 0.0100 0.976 0.0125 +KFS C13 H131 SINGLE n 1.092 0.0100 0.976 0.0125 +KFS C17 H171 SINGLE n 1.085 0.0150 0.944 0.0143 +KFS C20 H201 SINGLE n 1.085 0.0150 0.942 0.0131 +KFS C05 H053 SINGLE n 1.092 0.0100 0.972 0.0144 +KFS C05 H051 SINGLE n 1.092 0.0100 0.972 0.0144 +KFS C05 H052 SINGLE n 1.092 0.0100 0.972 0.0144 +KFS C06 H061 SINGLE n 1.085 0.0150 0.945 0.0144 +KFS C11 H111 SINGLE n 1.085 0.0150 0.944 0.0143 +KFS C18 H181 SINGLE n 1.085 0.0150 0.942 0.0174 +KFS C19 H191 SINGLE n 1.085 0.0150 0.943 0.0166 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -103,59 +141,60 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KFS C11 C10 C09 119.144 1.50 -KFS C11 C10 H101 120.340 1.50 -KFS C09 C10 H101 120.516 1.50 -KFS C12 C13 C14 113.444 2.96 -KFS C12 C13 H132 109.081 1.50 -KFS C12 C13 H131 109.081 1.50 -KFS C14 C13 H132 108.710 1.50 -KFS C14 C13 H131 108.710 1.50 -KFS H132 C13 H131 107.676 1.52 -KFS C12 C17 C18 121.453 1.50 -KFS C12 C17 H171 119.327 1.50 -KFS C18 C17 H171 119.220 1.50 -KFS C19 C20 C03 120.056 1.50 -KFS C19 C20 H201 119.755 1.50 -KFS C03 C20 H201 120.189 1.50 -KFS C03 C02 N01 177.968 1.50 -KFS C04 C03 C20 119.945 1.50 -KFS C04 C03 C02 120.142 1.54 -KFS C20 C03 C02 119.914 1.50 -KFS C06 C04 C05 119.452 1.50 -KFS C06 C04 C03 118.675 1.50 -KFS C05 C04 C03 121.873 1.50 -KFS C04 C05 H053 109.545 1.50 -KFS C04 C05 H051 109.545 1.50 -KFS C04 C05 H052 109.545 1.50 -KFS H053 C05 H051 109.348 1.50 -KFS H053 C05 H052 109.348 1.50 -KFS H051 C05 H052 109.348 1.50 -KFS C07 C06 C04 120.938 1.50 -KFS C07 C06 H061 120.066 1.50 -KFS C04 C06 H061 118.996 1.50 -KFS O08 C07 C06 118.982 3.00 -KFS O08 C07 C19 119.968 3.00 -KFS C06 C07 C19 121.051 1.50 -KFS C10 C09 O08 119.505 3.00 -KFS C10 C09 C18 120.990 1.50 -KFS O08 C09 C18 119.505 3.00 -KFS C10 C11 C12 121.453 1.50 -KFS C10 C11 H111 119.220 1.50 -KFS C12 C11 H111 119.327 1.50 -KFS C11 C12 C13 121.092 1.50 -KFS C11 C12 C17 117.815 1.50 -KFS C13 C12 C17 121.092 1.50 -KFS O15 C14 C13 118.115 1.50 -KFS O15 C14 O16 123.770 1.50 -KFS C13 C14 O16 118.115 1.50 -KFS C09 C18 C17 119.144 1.50 -KFS C09 C18 H181 120.516 1.50 -KFS C17 C18 H181 120.340 1.50 -KFS C07 C19 C20 119.335 1.50 -KFS C07 C19 H191 120.420 1.50 -KFS C20 C19 H191 120.244 1.50 -KFS C09 O08 C07 119.193 2.13 +KFS C11 C10 C09 119.123 1.50 +KFS C11 C10 H101 120.373 1.50 +KFS C09 C10 H101 120.504 1.50 +KFS C12 C13 C14 113.178 3.00 +KFS C12 C13 H132 109.152 1.54 +KFS C12 C13 H131 109.152 1.54 +KFS C14 C13 H132 108.721 1.50 +KFS C14 C13 H131 108.721 1.50 +KFS H132 C13 H131 107.852 1.50 +KFS C12 C17 C18 121.446 1.50 +KFS C12 C17 H171 119.338 1.50 +KFS C18 C17 H171 119.216 1.50 +KFS C19 C20 C03 120.153 1.50 +KFS C19 C20 H201 119.681 1.50 +KFS C03 C20 H201 120.166 1.50 +KFS C03 C02 N01 180.000 3.00 +KFS C04 C03 C20 120.204 1.50 +KFS C04 C03 C02 119.952 1.81 +KFS C20 C03 C02 119.843 1.68 +KFS C06 C04 C05 119.525 1.96 +KFS C06 C04 C03 118.250 1.50 +KFS C05 C04 C03 122.226 1.50 +KFS C04 C05 H053 109.560 1.50 +KFS C04 C05 H051 109.560 1.50 +KFS C04 C05 H052 109.560 1.50 +KFS H053 C05 H051 109.334 1.91 +KFS H053 C05 H052 109.334 1.91 +KFS H051 C05 H052 109.334 1.91 +KFS C07 C06 C04 120.979 1.50 +KFS C07 C06 H061 120.108 1.50 +KFS C04 C06 H061 118.913 1.50 +KFS O08 C07 C06 119.270 3.00 +KFS O08 C07 C19 119.603 3.00 +KFS C06 C07 C19 121.126 1.50 +KFS C10 C09 O08 119.497 3.00 +KFS C10 C09 C18 121.007 1.50 +KFS O08 C09 C18 119.497 3.00 +KFS C10 C11 C12 121.446 1.50 +KFS C10 C11 H111 119.216 1.50 +KFS C12 C11 H111 119.338 1.50 +KFS C11 C12 C13 121.072 1.50 +KFS C11 C12 C17 117.857 1.50 +KFS C13 C12 C17 121.072 1.50 +KFS O15 C14 C13 118.057 1.88 +KFS O15 C14 O16 123.881 1.50 +KFS C13 C14 O16 118.052 1.88 +KFS C09 C18 C17 119.123 1.50 +KFS C09 C18 H181 120.504 1.50 +KFS C17 C18 H181 120.373 1.50 +KFS C07 C19 C20 119.287 1.50 +KFS C07 C19 H191 120.422 1.50 +KFS C20 C19 H191 120.291 1.50 +KFS C09 O08 C07 118.709 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -166,76 +205,96 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KFS const_43 O08 C09 C10 C11 180.000 10.0 2 -KFS const_21 C09 C10 C11 C12 0.000 10.0 2 -KFS const_39 O08 C09 C18 C17 180.000 10.0 2 -KFS sp2_sp2_1 C10 C09 O08 C07 180.000 5.0 2 -KFS const_26 C10 C11 C12 C13 180.000 10.0 2 -KFS sp2_sp3_2 C11 C12 C13 C14 -90.000 10.0 6 -KFS sp2_sp3_8 O15 C14 C13 C12 120.000 10.0 6 -KFS const_31 C13 C12 C17 C18 180.000 10.0 2 -KFS const_33 C12 C17 C18 C09 0.000 10.0 2 -KFS const_sp2_sp2_1 C07 C19 C20 C03 0.000 5.0 2 -KFS const_47 C02 C03 C20 C19 180.000 10.0 2 -KFS other_tor_1 N01 C02 C03 C04 90.000 10.0 1 -KFS const_20 C02 C03 C04 C05 0.000 10.0 2 -KFS sp2_sp3_13 C06 C04 C05 H053 150.000 10.0 6 -KFS const_15 C05 C04 C06 C07 180.000 10.0 2 -KFS const_10 C04 C06 C07 O08 180.000 10.0 2 -KFS const_sp2_sp2_7 O08 C07 C19 C20 180.000 5.0 2 -KFS sp2_sp2_3 C06 C07 O08 C09 180.000 5.0 2 +KFS const_0 O08 C09 C10 C11 180.000 0.0 1 +KFS const_1 C09 C10 C11 C12 0.000 0.0 1 +KFS const_2 O08 C09 C18 C17 180.000 0.0 1 +KFS sp2_sp2_1 C10 C09 O08 C07 180.000 5.0 2 +KFS const_3 C10 C11 C12 C13 180.000 0.0 1 +KFS sp2_sp3_1 C11 C12 C13 C14 -90.000 20.0 6 +KFS sp2_sp3_2 O15 C14 C13 C12 120.000 20.0 6 +KFS const_4 C13 C12 C17 C18 180.000 0.0 1 +KFS const_5 C12 C17 C18 C09 0.000 0.0 1 +KFS const_6 C07 C19 C20 C03 0.000 0.0 1 +KFS const_7 C02 C03 C20 C19 180.000 0.0 1 +KFS const_8 C02 C03 C04 C05 0.000 0.0 1 +KFS sp2_sp3_3 C06 C04 C05 H053 150.000 20.0 6 +KFS const_9 C05 C04 C06 C07 180.000 0.0 1 +KFS const_10 C04 C06 C07 O08 180.000 0.0 1 +KFS const_11 O08 C07 C19 C20 180.000 0.0 1 +KFS sp2_sp2_2 C06 C07 O08 C09 180.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -KFS plan-1 C09 0.020 -KFS plan-1 C10 0.020 -KFS plan-1 C11 0.020 -KFS plan-1 C12 0.020 -KFS plan-1 C13 0.020 -KFS plan-1 C17 0.020 -KFS plan-1 C18 0.020 -KFS plan-1 H101 0.020 -KFS plan-1 H111 0.020 -KFS plan-1 H171 0.020 -KFS plan-1 H181 0.020 -KFS plan-1 O08 0.020 -KFS plan-2 C02 0.020 -KFS plan-2 C03 0.020 -KFS plan-2 C04 0.020 -KFS plan-2 C05 0.020 -KFS plan-2 C06 0.020 -KFS plan-2 C07 0.020 -KFS plan-2 C19 0.020 -KFS plan-2 C20 0.020 -KFS plan-2 H061 0.020 -KFS plan-2 H191 0.020 -KFS plan-2 H201 0.020 -KFS plan-2 O08 0.020 -KFS plan-3 C13 0.020 -KFS plan-3 C14 0.020 -KFS plan-3 O15 0.020 -KFS plan-3 O16 0.020 +KFS plan-1 C09 0.020 +KFS plan-1 C10 0.020 +KFS plan-1 C11 0.020 +KFS plan-1 C12 0.020 +KFS plan-1 C13 0.020 +KFS plan-1 C17 0.020 +KFS plan-1 C18 0.020 +KFS plan-1 H101 0.020 +KFS plan-1 H111 0.020 +KFS plan-1 H171 0.020 +KFS plan-1 H181 0.020 +KFS plan-1 O08 0.020 +KFS plan-2 C02 0.020 +KFS plan-2 C03 0.020 +KFS plan-2 C04 0.020 +KFS plan-2 C05 0.020 +KFS plan-2 C06 0.020 +KFS plan-2 C07 0.020 +KFS plan-2 C19 0.020 +KFS plan-2 C20 0.020 +KFS plan-2 H061 0.020 +KFS plan-2 H191 0.020 +KFS plan-2 H201 0.020 +KFS plan-2 O08 0.020 +KFS plan-3 C13 0.020 +KFS plan-3 C14 0.020 +KFS plan-3 O15 0.020 +KFS plan-3 O16 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KFS ring-1 C10 YES +KFS ring-1 C17 YES +KFS ring-1 C09 YES +KFS ring-1 C11 YES +KFS ring-1 C12 YES +KFS ring-1 C18 YES +KFS ring-2 C20 YES +KFS ring-2 C03 YES +KFS ring-2 C04 YES +KFS ring-2 C06 YES +KFS ring-2 C07 YES +KFS ring-2 C19 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -KFS SMILES ACDLabs 12.01 c2c(Oc1cc(c(cc1)C#N)C)ccc(CC(O)=O)c2 -KFS InChI InChI 1.03 InChI=1S/C16H13NO3/c1-11-8-15(7-4-13(11)10-17)20-14-5-2-12(3-6-14)9-16(18)19/h2-8H,9H2,1H3,(H,18,19) -KFS InChIKey InChI 1.03 VDBBDYPELPDNGF-UHFFFAOYSA-N -KFS SMILES_CANONICAL CACTVS 3.385 Cc1cc(Oc2ccc(CC(O)=O)cc2)ccc1C#N -KFS SMILES CACTVS 3.385 Cc1cc(Oc2ccc(CC(O)=O)cc2)ccc1C#N -KFS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)O -KFS SMILES "OpenEye OEToolkits" 2.0.6 Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)O +KFS SMILES ACDLabs 12.01 "c2c(Oc1cc(c(cc1)C#N)C)ccc(CC(O)=O)c2" +KFS InChI InChI 1.03 "InChI=1S/C16H13NO3/c1-11-8-15(7-4-13(11)10-17)20-14-5-2-12(3-6-14)9-16(18)19/h2-8H,9H2,1H3,(H,18,19)" +KFS InChIKey InChI 1.03 VDBBDYPELPDNGF-UHFFFAOYSA-N +KFS SMILES_CANONICAL CACTVS 3.385 "Cc1cc(Oc2ccc(CC(O)=O)cc2)ccc1C#N" +KFS SMILES CACTVS 3.385 "Cc1cc(Oc2ccc(CC(O)=O)cc2)ccc1C#N" +KFS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)O" +KFS SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KFS acedrg 243 "dictionary generator" -KFS acedrg_database 11 "data source" -KFS rdkit 2017.03.2 "Chemoinformatics tool" -KFS refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KFS acedrg 326 "dictionary generator" +KFS acedrg_database 12 "data source" +KFS rdkit 2023.03.3 "Chemoinformatics tool" +KFS servalcat 0.4.120 'optimization tool' diff --git a/k/KHC.cif b/k/KHC.cif index 30b6dfb7e..7722faf9d 100644 --- a/k/KHC.cif +++ b/k/KHC.cif @@ -13,106 +13,152 @@ data_comp_KHC loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KHC CL1 CL CL 0 5.045 13.733 24.687 -KHC C15 C CR6 0 4.271 12.631 23.611 -KHC C14 C CR6 0 3.736 11.455 24.107 -KHC CL CL CL 0 3.846 11.097 25.803 -KHC C13 C CR16 0 3.109 10.552 23.268 -KHC C12 C CR16 0 2.999 10.798 21.916 -KHC C16 C CR56 0 4.174 12.905 22.240 -KHC N N NT 0 4.619 14.005 21.458 -KHC C C CH3 0 5.333 15.185 21.949 -KHC C11 C CR56 0 3.532 11.982 21.375 -KHC C10 C CR56 0 3.594 12.533 20.047 -KHC C1 C CR56 0 4.244 13.746 20.118 -KHC C8 C CH1 0 3.091 12.031 18.722 -KHC C9 C CSP 0 2.829 10.584 18.736 -KHC N3 N NSP 0 2.682 9.444 18.738 -KHC C3 C CT 0 4.075 12.429 17.583 -KHC N1 N NR6 0 4.327 13.874 17.745 -KHC C2 C CR6 0 4.450 14.550 18.901 -KHC O O O 0 4.677 15.767 18.892 -KHC C7 C CH2 0 3.459 12.163 16.193 -KHC C6 C CH2 0 4.419 12.366 15.027 -KHC N2 N NT1 0 5.671 11.619 15.209 -KHC C5 C CH2 0 6.327 12.001 16.466 -KHC C4 C CH2 0 5.433 11.700 17.660 -KHC H1 H H 0 2.750 9.758 23.617 -KHC H2 H H 0 2.567 10.172 21.355 -KHC H3 H H 0 4.776 15.659 22.582 -KHC H4 H H 0 5.551 15.772 21.214 -KHC H5 H H 0 6.152 14.907 22.384 -KHC H6 H H 0 2.235 12.475 18.545 -KHC H7 H H 0 4.403 14.337 17.008 -KHC H8 H H 0 3.125 11.246 16.163 -KHC H9 H H 0 2.691 12.757 16.077 -KHC H10 H H 0 4.625 13.319 14.934 -KHC H11 H H 0 3.988 12.069 14.199 -KHC H12 H H 0 6.218 11.789 14.527 -KHC H14 H H 0 6.535 12.958 16.445 -KHC H15 H H 0 7.168 11.507 16.555 -KHC H16 H H 0 5.282 10.736 17.705 -KHC H17 H H 0 5.894 11.968 18.479 +KHC CL1 CL1 CL CL 0 4.847 13.869 24.726 +KHC C15 C1 C CR6 0 4.165 12.721 23.634 +KHC C14 C2 C CR6 0 3.663 11.533 24.157 +KHC CL CL2 CL CL 0 3.747 11.243 25.869 +KHC C13 C3 C CR16 0 3.103 10.580 23.340 +KHC C12 C4 C CR16 0 3.023 10.782 21.983 +KHC C16 C5 C CR56 0 4.094 12.958 22.255 +KHC N N1 N NH0 0 4.493 14.020 21.453 +KHC C C6 C CH3 0 5.137 15.239 21.943 +KHC C11 C7 C CR56 0 3.515 11.972 21.424 +KHC C10 C8 C CR56 0 3.581 12.465 20.078 +KHC C1 C9 C CR56 0 4.154 13.737 20.138 +KHC C8 C10 C CH1 0 3.132 11.956 18.732 +KHC C9 C11 C CSP 0 2.797 10.521 18.764 +KHC N3 N2 N NSP 0 2.538 9.411 18.773 +KHC C3 C12 C CT 0 4.109 12.331 17.573 +KHC N1 N3 N NH1 0 4.333 13.784 17.752 +KHC C2 C13 C CR6 0 4.378 14.510 18.903 +KHC O O1 O O 0 4.633 15.721 18.848 +KHC C7 C14 C CH2 0 3.503 12.019 16.165 +KHC C6 C15 C CH2 0 4.473 12.198 15.002 +KHC N2 N4 N N31 0 5.761 11.495 15.208 +KHC C5 C16 C CH2 0 6.409 11.847 16.492 +KHC C4 C17 C CH2 0 5.490 11.608 17.682 +KHC H1 H1 H H 0 2.771 9.781 23.704 +KHC H2 H2 H H 0 2.637 10.123 21.431 +KHC H3 H3 H H 0 4.528 15.713 22.525 +KHC H4 H4 H H 0 5.377 15.810 21.203 +KHC H5 H5 H H 0 5.938 15.006 22.431 +KHC H6 H6 H H 0 2.284 12.378 18.528 +KHC H7 H7 H H 0 4.468 14.266 17.036 +KHC H8 H8 H H 0 3.177 11.096 16.151 +KHC H9 H9 H H 0 2.731 12.604 16.021 +KHC H10 H10 H H 0 4.057 11.858 14.182 +KHC H11 H11 H H 0 4.647 13.154 14.868 +KHC H12 H12 H H 0 6.309 11.661 14.534 +KHC H14 H14 H H 0 6.681 12.790 16.471 +KHC H15 H15 H H 0 7.221 11.308 16.596 +KHC H16 H16 H H 0 5.943 11.914 18.494 +KHC H17 H17 H H 0 5.345 10.644 17.771 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KHC CL1 Cl(C[6a]C[5a,6a]C[6a]) +KHC C15 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]Cl)(Cl){1|C<4>,1|H<1>,3|C<3>} +KHC C14 C[6a](C[6a]C[5a,6a]Cl)(C[6a]C[6a]H)(Cl){1|C<3>,1|H<1>,1|N<3>} +KHC CL Cl(C[6a]C[6a]2) +KHC C13 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]Cl)(H){1|Cl<1>,2|C<3>} +KHC C12 C[6a](C[5a,6a]C[5a,6a]C[5a,6])(C[6a]C[6a]H)(H){1|Cl<1>,1|C<4>,1|N<3>,2|C<3>} +KHC C16 C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]Cl){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>} +KHC N N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3){1|Cl<1>,1|C<4>,1|N<3>,1|O<1>,2|C<3>} +KHC C C(N[5a]C[5a,6a]C[5a,6])(H)3 +KHC C11 C[5a,6a](C[5a,6]C[5a,6]C[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|Cl<1>,1|C<2>,2|C<3>,2|C<4>,2|H<1>} +KHC C10 C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6,6]CH){1|H<1>,1|N<3>,1|O<1>,2|C<3>,3|C<4>} +KHC C1 C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]N[6]O){1|C<2>,1|C<4>,2|C<3>,2|H<1>} +KHC C8 C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6,6]C[6]2N[6])(CN)(H){1|N<3>,2|C<4>,3|C<3>,5|H<1>} +KHC C9 C(C[6]C[5a,6]C[6,6]H)(N) +KHC N3 N(CC[6]) +KHC C3 C[6,6](C[6]C[5a,6]CH)(C[6]C[6]HH)2(N[6]C[6]H){1|N<3>,1|O<1>,2|C<3>,4|H<1>} +KHC N1 N[6](C[6]C[5a,6]O)(C[6,6]C[6]3)(H){1|C<2>,1|C<3>,1|N<3>,2|C<4>,5|H<1>} +KHC C2 C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6,6]H)(O){2|C<3>,4|C<4>} +KHC O O(C[6]C[5a,6]N[6]) +KHC C7 C[6](C[6,6]C[6]2N[6])(C[6]N[6]HH)(H)2{1|C<2>,1|C<4>,2|C<3>,5|H<1>} +KHC C6 C[6](C[6]C[6,6]HH)(N[6]C[6]H)(H)2{1|N<3>,2|C<4>,2|H<1>} +KHC N2 N[6](C[6]C[6]HH)2(H){1|C<4>,4|H<1>} +KHC C5 C[6](C[6]C[6,6]HH)(N[6]C[6]H)(H)2{1|N<3>,2|C<4>,2|H<1>} +KHC C4 C[6](C[6,6]C[6]2N[6])(C[6]N[6]HH)(H)2{1|C<2>,1|C<4>,2|C<3>,5|H<1>} +KHC H1 H(C[6a]C[6a]2) +KHC H2 H(C[6a]C[5a,6a]C[6a]) +KHC H3 H(CN[5a]HH) +KHC H4 H(CN[5a]HH) +KHC H5 H(CN[5a]HH) +KHC H6 H(C[6]C[5a,6]C[6,6]C) +KHC H7 H(N[6]C[6,6]C[6]) +KHC H8 H(C[6]C[6,6]C[6]H) +KHC H9 H(C[6]C[6,6]C[6]H) +KHC H10 H(C[6]C[6]N[6]H) +KHC H11 H(C[6]C[6]N[6]H) +KHC H12 H(N[6]C[6]2) +KHC H14 H(C[6]C[6]N[6]H) +KHC H15 H(C[6]C[6]N[6]H) +KHC H16 H(C[6]C[6,6]C[6]H) +KHC H17 H(C[6]C[6,6]C[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KHC C6 N2 SINGLE n 1.467 0.0111 1.467 0.0111 -KHC N2 C5 SINGLE n 1.467 0.0111 1.467 0.0111 -KHC C7 C6 SINGLE n 1.520 0.0100 1.520 0.0100 -KHC C5 C4 SINGLE n 1.520 0.0100 1.520 0.0100 -KHC C3 C7 SINGLE n 1.537 0.0106 1.537 0.0106 -KHC C3 C4 SINGLE n 1.537 0.0106 1.537 0.0106 -KHC C3 N1 SINGLE n 1.461 0.0161 1.461 0.0161 -KHC C8 C3 SINGLE n 1.536 0.0155 1.536 0.0155 -KHC N1 C2 SINGLE n 1.337 0.0122 1.337 0.0122 -KHC C9 N3 TRIPLE n 1.149 0.0200 1.149 0.0200 -KHC C8 C9 SINGLE n 1.468 0.0121 1.468 0.0121 -KHC C10 C8 SINGLE n 1.496 0.0100 1.496 0.0100 -KHC C2 O DOUBLE n 1.237 0.0100 1.237 0.0100 -KHC C1 C2 SINGLE n 1.451 0.0200 1.451 0.0200 -KHC C10 C1 DOUBLE y 1.374 0.0116 1.374 0.0116 +KHC C6 N2 SINGLE n 1.465 0.0166 1.465 0.0166 +KHC N2 C5 SINGLE n 1.465 0.0166 1.465 0.0166 +KHC C7 C6 SINGLE n 1.513 0.0142 1.513 0.0142 +KHC C5 C4 SINGLE n 1.513 0.0142 1.513 0.0142 +KHC C3 C7 SINGLE n 1.544 0.0122 1.544 0.0122 +KHC C3 C4 SINGLE n 1.544 0.0122 1.544 0.0122 +KHC C3 N1 SINGLE n 1.459 0.0168 1.459 0.0168 +KHC C8 C3 SINGLE n 1.546 0.0100 1.546 0.0100 +KHC N1 C2 SINGLE n 1.357 0.0100 1.357 0.0100 +KHC C9 N3 TRIPLE n 1.140 0.0112 1.140 0.0112 +KHC C8 C9 SINGLE n 1.469 0.0100 1.469 0.0100 +KHC C10 C8 SINGLE n 1.497 0.0100 1.497 0.0100 +KHC C2 O DOUBLE n 1.238 0.0100 1.238 0.0100 +KHC C1 C2 SINGLE n 1.454 0.0169 1.454 0.0169 +KHC C10 C1 DOUBLE y 1.402 0.0200 1.402 0.0200 KHC C11 C10 SINGLE y 1.433 0.0100 1.433 0.0100 -KHC N C1 SINGLE y 1.404 0.0200 1.404 0.0200 +KHC N C1 SINGLE y 1.379 0.0109 1.379 0.0109 KHC C12 C11 DOUBLE y 1.401 0.0100 1.401 0.0100 -KHC C16 C11 SINGLE y 1.413 0.0100 1.413 0.0100 -KHC N C SINGLE n 1.461 0.0100 1.461 0.0100 -KHC C16 N SINGLE y 1.408 0.0200 1.408 0.0200 -KHC C13 C12 SINGLE y 1.376 0.0109 1.376 0.0109 -KHC C15 C16 DOUBLE y 1.391 0.0100 1.391 0.0100 -KHC C14 C13 DOUBLE y 1.381 0.0106 1.381 0.0106 -KHC C15 C14 SINGLE y 1.378 0.0121 1.378 0.0121 -KHC CL1 C15 SINGLE n 1.723 0.0100 1.723 0.0100 -KHC C14 CL SINGLE n 1.737 0.0106 1.737 0.0106 -KHC C13 H1 SINGLE n 1.082 0.0130 0.939 0.0105 -KHC C12 H2 SINGLE n 1.082 0.0130 0.946 0.0118 -KHC C H3 SINGLE n 1.089 0.0100 0.968 0.0100 -KHC C H4 SINGLE n 1.089 0.0100 0.968 0.0100 -KHC C H5 SINGLE n 1.089 0.0100 0.968 0.0100 -KHC C8 H6 SINGLE n 1.089 0.0100 0.980 0.0100 -KHC N1 H7 SINGLE n 1.016 0.0100 0.875 0.0200 -KHC C7 H8 SINGLE n 1.089 0.0100 0.978 0.0154 -KHC C7 H9 SINGLE n 1.089 0.0100 0.978 0.0154 -KHC C6 H10 SINGLE n 1.089 0.0100 0.980 0.0172 -KHC C6 H11 SINGLE n 1.089 0.0100 0.980 0.0172 -KHC N2 H12 SINGLE n 1.036 0.0160 0.890 0.0200 -KHC C5 H14 SINGLE n 1.089 0.0100 0.980 0.0172 -KHC C5 H15 SINGLE n 1.089 0.0100 0.980 0.0172 -KHC C4 H16 SINGLE n 1.089 0.0100 0.978 0.0154 -KHC C4 H17 SINGLE n 1.089 0.0100 0.978 0.0154 +KHC C16 C11 SINGLE y 1.409 0.0100 1.409 0.0100 +KHC N C SINGLE n 1.458 0.0100 1.458 0.0100 +KHC C16 N SINGLE y 1.378 0.0104 1.378 0.0104 +KHC C13 C12 SINGLE y 1.379 0.0120 1.379 0.0120 +KHC C15 C16 DOUBLE y 1.390 0.0100 1.390 0.0100 +KHC C14 C13 DOUBLE y 1.381 0.0122 1.381 0.0122 +KHC C15 C14 SINGLE y 1.393 0.0100 1.393 0.0100 +KHC CL1 C15 SINGLE n 1.724 0.0100 1.724 0.0100 +KHC C14 CL SINGLE n 1.738 0.0132 1.738 0.0132 +KHC C13 H1 SINGLE n 1.085 0.0150 0.939 0.0126 +KHC C12 H2 SINGLE n 1.085 0.0150 0.945 0.0148 +KHC C H3 SINGLE n 1.092 0.0100 0.967 0.0104 +KHC C H4 SINGLE n 1.092 0.0100 0.967 0.0104 +KHC C H5 SINGLE n 1.092 0.0100 0.967 0.0104 +KHC C8 H6 SINGLE n 1.092 0.0100 0.968 0.0200 +KHC N1 H7 SINGLE n 1.013 0.0120 0.871 0.0200 +KHC C7 H8 SINGLE n 1.092 0.0100 0.979 0.0160 +KHC C7 H9 SINGLE n 1.092 0.0100 0.979 0.0160 +KHC C6 H10 SINGLE n 1.092 0.0100 0.980 0.0172 +KHC C6 H11 SINGLE n 1.092 0.0100 0.980 0.0172 +KHC N2 H12 SINGLE n 1.018 0.0520 0.884 0.0200 +KHC C5 H14 SINGLE n 1.092 0.0100 0.980 0.0172 +KHC C5 H15 SINGLE n 1.092 0.0100 0.980 0.0172 +KHC C4 H16 SINGLE n 1.092 0.0100 0.979 0.0160 +KHC C4 H17 SINGLE n 1.092 0.0100 0.979 0.0160 loop_ _chem_comp_angle.comp_id @@ -121,85 +167,85 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KHC C16 C15 C14 119.351 1.50 -KHC C16 C15 CL1 119.574 1.50 -KHC C14 C15 CL1 121.075 1.50 -KHC C13 C14 C15 120.488 1.50 -KHC C13 C14 CL 119.581 1.50 -KHC C15 C14 CL 119.930 1.50 -KHC C12 C13 C14 120.619 1.50 -KHC C12 C13 H1 119.172 1.50 -KHC C14 C13 H1 120.209 1.50 -KHC C11 C12 C13 119.160 1.50 -KHC C11 C12 H2 120.072 1.50 -KHC C13 C12 H2 120.767 1.50 -KHC C11 C16 N 108.829 1.68 -KHC C11 C16 C15 120.734 1.63 -KHC N C16 C15 130.437 1.50 -KHC C1 N C 126.456 3.00 -KHC C1 N C16 107.579 1.50 -KHC C N C16 123.873 2.87 -KHC N C H3 109.432 1.50 -KHC N C H4 109.432 1.50 -KHC N C H5 109.432 1.50 -KHC H3 C H4 109.470 1.50 -KHC H3 C H5 109.470 1.50 -KHC H4 C H5 109.470 1.50 -KHC C10 C11 C12 133.975 1.50 -KHC C10 C11 C16 106.379 1.50 -KHC C12 C11 C16 119.647 1.50 -KHC C8 C10 C1 123.247 2.35 -KHC C8 C10 C11 130.261 1.70 -KHC C1 C10 C11 106.493 1.50 -KHC C2 C1 C10 123.126 2.17 -KHC C2 C1 N 128.588 3.00 -KHC C10 C1 N 108.287 1.82 -KHC C3 C8 C9 111.459 1.84 -KHC C3 C8 C10 110.406 1.50 -KHC C3 C8 H6 108.918 1.50 -KHC C9 C8 C10 109.471 3.00 -KHC C9 C8 H6 108.172 1.50 -KHC C10 C8 H6 108.666 1.50 -KHC N3 C9 C8 177.116 1.87 -KHC C7 C3 C4 109.649 2.11 -KHC C7 C3 N1 111.005 2.13 -KHC C7 C3 C8 112.399 2.36 -KHC C4 C3 N1 111.005 2.13 -KHC C4 C3 C8 112.399 2.36 -KHC N1 C3 C8 107.003 1.85 -KHC C3 N1 C2 123.636 3.00 -KHC C3 N1 H7 118.103 2.25 -KHC C2 N1 H7 118.261 1.50 -KHC N1 C2 O 121.573 1.50 -KHC N1 C2 C1 112.967 2.30 -KHC O C2 C1 125.459 2.38 -KHC C6 C7 C3 112.392 2.23 -KHC C6 C7 H8 109.411 1.50 -KHC C6 C7 H9 109.411 1.50 -KHC C3 C7 H8 108.986 1.50 -KHC C3 C7 H9 108.986 1.50 -KHC H8 C7 H9 107.853 1.50 -KHC N2 C6 C7 111.216 1.96 -KHC N2 C6 H10 109.326 1.50 -KHC N2 C6 H11 109.326 1.50 -KHC C7 C6 H10 109.535 1.50 -KHC C7 C6 H11 109.535 1.50 -KHC H10 C6 H11 108.200 1.50 -KHC C6 N2 C5 110.415 1.50 -KHC C6 N2 H12 109.383 3.00 -KHC C5 N2 H12 109.383 3.00 -KHC N2 C5 C4 111.216 1.96 -KHC N2 C5 H14 109.326 1.50 -KHC N2 C5 H15 109.326 1.50 -KHC C4 C5 H14 109.535 1.50 -KHC C4 C5 H15 109.535 1.50 -KHC H14 C5 H15 108.200 1.50 -KHC C5 C4 C3 112.392 2.23 -KHC C5 C4 H16 109.411 1.50 -KHC C5 C4 H17 109.411 1.50 -KHC C3 C4 H16 108.986 1.50 -KHC C3 C4 H17 108.986 1.50 -KHC H16 C4 H17 107.853 1.50 +KHC C16 C15 C14 119.395 1.50 +KHC C16 C15 CL1 119.560 1.52 +KHC C14 C15 CL1 121.046 1.50 +KHC C13 C14 C15 120.476 1.50 +KHC C13 C14 CL 119.582 1.50 +KHC C15 C14 CL 119.942 1.50 +KHC C12 C13 C14 120.609 1.50 +KHC C12 C13 H1 119.190 1.50 +KHC C14 C13 H1 120.201 1.50 +KHC C11 C12 C13 119.083 1.50 +KHC C11 C12 H2 120.186 1.50 +KHC C13 C12 H2 120.731 1.50 +KHC C11 C16 N 108.496 1.50 +KHC C11 C16 C15 120.719 2.50 +KHC N C16 C15 130.784 2.10 +KHC C1 N C 127.079 1.50 +KHC C1 N C16 108.050 1.50 +KHC C N C16 124.871 1.63 +KHC N C H3 109.471 1.50 +KHC N C H4 109.471 1.50 +KHC N C H5 109.471 1.50 +KHC H3 C H4 109.439 1.50 +KHC H3 C H5 109.439 1.50 +KHC H4 C H5 109.439 1.50 +KHC C10 C11 C12 133.140 1.50 +KHC C10 C11 C16 107.142 1.50 +KHC C12 C11 C16 119.718 1.50 +KHC C8 C10 C1 123.564 3.00 +KHC C8 C10 C11 129.241 3.00 +KHC C1 C10 C11 107.195 1.50 +KHC C2 C1 C10 123.173 1.50 +KHC C2 C1 N 127.711 3.00 +KHC C10 C1 N 109.117 1.50 +KHC C3 C8 C9 110.654 3.00 +KHC C3 C8 C10 110.192 2.42 +KHC C3 C8 H6 107.301 1.50 +KHC C9 C8 C10 110.245 3.00 +KHC C9 C8 H6 107.178 3.00 +KHC C10 C8 H6 108.875 1.50 +KHC N3 C9 C8 180.000 3.00 +KHC C7 C3 C4 107.815 1.50 +KHC C7 C3 N1 110.981 3.00 +KHC C7 C3 C8 111.430 1.50 +KHC C4 C3 N1 110.981 3.00 +KHC C4 C3 C8 111.430 1.50 +KHC N1 C3 C8 107.103 3.00 +KHC C3 N1 C2 123.829 3.00 +KHC C3 N1 H7 118.456 3.00 +KHC C2 N1 H7 117.715 3.00 +KHC N1 C2 O 121.088 1.50 +KHC N1 C2 C1 114.209 1.50 +KHC O C2 C1 124.703 3.00 +KHC C6 C7 C3 113.177 1.50 +KHC C6 C7 H8 109.234 1.50 +KHC C6 C7 H9 109.234 1.50 +KHC C3 C7 H8 109.061 1.50 +KHC C3 C7 H9 109.061 1.50 +KHC H8 C7 H9 107.838 1.50 +KHC N2 C6 C7 111.391 3.00 +KHC N2 C6 H10 109.249 1.50 +KHC N2 C6 H11 109.249 1.50 +KHC C7 C6 H10 109.663 1.50 +KHC C7 C6 H11 109.663 1.50 +KHC H10 C6 H11 107.881 1.50 +KHC C6 N2 C5 110.704 1.50 +KHC C6 N2 H12 110.291 3.00 +KHC C5 N2 H12 110.291 3.00 +KHC N2 C5 C4 111.391 3.00 +KHC N2 C5 H14 109.249 1.50 +KHC N2 C5 H15 109.249 1.50 +KHC C4 C5 H14 109.663 1.50 +KHC C4 C5 H15 109.663 1.50 +KHC H14 C5 H15 107.881 1.50 +KHC C5 C4 C3 113.177 1.50 +KHC C5 C4 H16 109.234 1.50 +KHC C5 C4 H17 109.234 1.50 +KHC C3 C4 H16 109.061 1.50 +KHC C3 C4 H17 109.061 1.50 +KHC H16 C4 H17 107.838 1.50 loop_ _chem_comp_tor.comp_id @@ -211,28 +257,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KHC const_sp2_sp2_9 C2 C1 C10 C8 0.000 5.0 2 -KHC sp2_sp3_2 C1 C10 C8 C9 120.000 10.0 6 -KHC sp2_sp2_6 C10 C1 C2 O 180.000 5.0 2 -KHC sp3_sp3_5 C7 C3 C8 C9 -60.000 10.0 3 -KHC sp2_sp3_9 C2 N1 C3 C7 -120.000 10.0 6 -KHC sp3_sp3_10 C4 C3 C7 C6 60.000 10.0 3 -KHC sp3_sp3_49 C7 C3 C4 C5 180.000 10.0 3 -KHC sp2_sp2_3 O C2 N1 C3 180.000 5.0 2 -KHC sp3_sp3_19 N2 C6 C7 C3 -60.000 10.0 3 -KHC const_40 CL C14 C15 CL1 0.000 10.0 2 -KHC const_19 CL1 C15 C16 C11 180.000 10.0 2 -KHC sp3_sp3_28 C7 C6 N2 C5 60.000 10.0 3 -KHC sp3_sp3_34 C4 C5 N2 C6 -60.000 10.0 3 -KHC sp3_sp3_40 C3 C4 C5 N2 60.000 10.0 3 -KHC const_30 C12 C13 C14 CL 180.000 10.0 2 -KHC const_25 C11 C12 C13 C14 0.000 10.0 2 -KHC const_23 C10 C11 C12 C13 180.000 10.0 2 -KHC const_34 C11 C16 N C 180.000 10.0 2 -KHC const_sp2_sp2_1 C10 C11 C16 N 0.000 5.0 2 -KHC const_16 C2 C1 N C 0.000 10.0 2 -KHC sp2_sp3_13 C1 N C H3 150.000 10.0 6 -KHC const_sp2_sp2_8 C8 C10 C11 C12 0.000 5.0 2 +KHC const_0 C2 C1 C10 C8 0.000 0.0 1 +KHC sp2_sp3_1 C1 C10 C8 C9 120.000 20.0 6 +KHC sp2_sp2_1 C10 C1 C2 O 180.000 5.0 1 +KHC sp3_sp3_1 C7 C3 C8 C9 -60.000 10.0 3 +KHC sp2_sp3_2 C2 N1 C3 C7 -120.000 20.0 6 +KHC sp3_sp3_2 C4 C3 C7 C6 60.000 10.0 3 +KHC sp3_sp3_3 C7 C3 C4 C5 180.000 10.0 3 +KHC sp2_sp2_2 O C2 N1 C3 180.000 5.0 1 +KHC sp3_sp3_4 N2 C6 C7 C3 -60.000 10.0 3 +KHC const_1 CL C14 C15 CL1 0.000 0.0 1 +KHC const_2 CL1 C15 C16 C11 180.000 0.0 1 +KHC sp3_sp3_5 C7 C6 N2 C5 60.000 10.0 3 +KHC sp3_sp3_6 C4 C5 N2 C6 -60.000 10.0 3 +KHC sp3_sp3_7 C3 C4 C5 N2 60.000 10.0 3 +KHC const_3 C12 C13 C14 CL 180.000 0.0 1 +KHC const_4 C11 C12 C13 C14 0.000 0.0 1 +KHC const_5 C10 C11 C12 C13 180.000 0.0 1 +KHC const_6 C11 C16 N C 180.000 0.0 1 +KHC const_7 C10 C11 C16 N 0.000 0.0 1 +KHC const_8 C2 C1 N C 0.000 0.0 1 +KHC sp2_sp3_3 C1 N C H3 150.000 20.0 6 +KHC const_9 C8 C10 C11 C12 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -243,7 +289,7 @@ _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign KHC chir_1 C8 C9 C3 C10 positive -KHC chir_2 C3 N1 C8 C7 both +KHC chir_2 C3 N1 C8 C7 both KHC chir_3 N2 C6 C5 H12 both loop_ @@ -251,30 +297,65 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -KHC plan-1 C 0.020 -KHC plan-1 C1 0.020 +KHC plan-1 C 0.020 +KHC plan-1 C1 0.020 KHC plan-1 C10 0.020 KHC plan-1 C11 0.020 KHC plan-1 C12 0.020 -KHC plan-1 C13 0.020 -KHC plan-1 C14 0.020 KHC plan-1 C15 0.020 KHC plan-1 C16 0.020 -KHC plan-1 C2 0.020 -KHC plan-1 C8 0.020 -KHC plan-1 CL 0.020 -KHC plan-1 CL1 0.020 -KHC plan-1 H1 0.020 -KHC plan-1 H2 0.020 -KHC plan-1 N 0.020 -KHC plan-2 C2 0.020 -KHC plan-2 C3 0.020 -KHC plan-2 H7 0.020 -KHC plan-2 N1 0.020 -KHC plan-3 C1 0.020 -KHC plan-3 C2 0.020 -KHC plan-3 N1 0.020 -KHC plan-3 O 0.020 +KHC plan-1 C2 0.020 +KHC plan-1 C8 0.020 +KHC plan-1 N 0.020 +KHC plan-2 C10 0.020 +KHC plan-2 C11 0.020 +KHC plan-2 C12 0.020 +KHC plan-2 C13 0.020 +KHC plan-2 C14 0.020 +KHC plan-2 C15 0.020 +KHC plan-2 C16 0.020 +KHC plan-2 CL 0.020 +KHC plan-2 CL1 0.020 +KHC plan-2 H1 0.020 +KHC plan-2 H2 0.020 +KHC plan-2 N 0.020 +KHC plan-3 C2 0.020 +KHC plan-3 C3 0.020 +KHC plan-3 H7 0.020 +KHC plan-3 N1 0.020 +KHC plan-4 C1 0.020 +KHC plan-4 C2 0.020 +KHC plan-4 N1 0.020 +KHC plan-4 O 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KHC ring-1 C10 NO +KHC ring-1 C1 NO +KHC ring-1 C8 NO +KHC ring-1 C3 NO +KHC ring-1 N1 NO +KHC ring-1 C2 NO +KHC ring-2 C16 YES +KHC ring-2 N YES +KHC ring-2 C11 YES +KHC ring-2 C10 YES +KHC ring-2 C1 YES +KHC ring-3 C3 NO +KHC ring-3 C7 NO +KHC ring-3 C6 NO +KHC ring-3 N2 NO +KHC ring-3 C5 NO +KHC ring-3 C4 NO +KHC ring-4 C15 YES +KHC ring-4 C14 YES +KHC ring-4 C13 YES +KHC ring-4 C12 YES +KHC ring-4 C16 YES +KHC ring-4 C11 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -282,19 +363,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -KHC InChI InChI 1.03 InChI=1S/C17H16Cl2N4O/c1-23-14-9(2-3-11(18)13(14)19)12-10(8-20)17(4-6-21-7-5-17)22-16(24)15(12)23/h2-3,10,21H,4-7H2,1H3,(H,22,24)/t10-/m0/s1 -KHC InChIKey InChI 1.03 OWAWOKKHZNRHGV-JTQLQIEISA-N -KHC SMILES_CANONICAL CACTVS 3.385 Cn1c2c(Cl)c(Cl)ccc2c3[C@H](C#N)C4(CCNCC4)NC(=O)c13 -KHC SMILES CACTVS 3.385 Cn1c2c(Cl)c(Cl)ccc2c3[CH](C#N)C4(CCNCC4)NC(=O)c13 -KHC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cn1c2c(ccc(c2Cl)Cl)c3c1C(=O)NC4([C@H]3C#N)CCNCC4 -KHC SMILES "OpenEye OEToolkits" 2.0.7 Cn1c2c(ccc(c2Cl)Cl)c3c1C(=O)NC4(C3C#N)CCNCC4 +KHC InChI InChI 1.03 "InChI=1S/C17H16Cl2N4O/c1-23-14-9(2-3-11(18)13(14)19)12-10(8-20)17(4-6-21-7-5-17)22-16(24)15(12)23/h2-3,10,21H,4-7H2,1H3,(H,22,24)/t10-/m0/s1" +KHC InChIKey InChI 1.03 OWAWOKKHZNRHGV-JTQLQIEISA-N +KHC SMILES_CANONICAL CACTVS 3.385 "Cn1c2c(Cl)c(Cl)ccc2c3[C@H](C#N)C4(CCNCC4)NC(=O)c13" +KHC SMILES CACTVS 3.385 "Cn1c2c(Cl)c(Cl)ccc2c3[CH](C#N)C4(CCNCC4)NC(=O)c13" +KHC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c2c(ccc(c2Cl)Cl)c3c1C(=O)NC4([C@H]3C#N)CCNCC4" +KHC SMILES "OpenEye OEToolkits" 2.0.7 "Cn1c2c(ccc(c2Cl)Cl)c3c1C(=O)NC4(C3C#N)CCNCC4" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KHC acedrg 243 "dictionary generator" -KHC acedrg_database 11 "data source" -KHC rdkit 2017.03.2 "Chemoinformatics tool" -KHC refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KHC acedrg 326 "dictionary generator" +KHC acedrg_database 12 "data source" +KHC rdkit 2023.03.3 "Chemoinformatics tool" +KHC servalcat 0.4.120 'optimization tool' diff --git a/k/KK6.cif b/k/KK6.cif index 4c480e166..c4d5d3cbf 100644 --- a/k/KK6.cif +++ b/k/KK6.cif @@ -7,174 +7,250 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -KK6 KK6 5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxidanylidene-4H-quinazolin-1-yl]-2-fluoranyl-benzenecarbonitrile NON-POLYMER 70 41 . +KK6 KK6 "5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxidanylidene-4H-quinazolin-1-yl]-2-fluoranyl-benzenecarbonitrile" NON-POLYMER 70 41 . data_comp_KK6 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KK6 F1 F F 0 4.415 -11.996 -15.183 -KK6 C29 C CR6 0 4.044 -11.696 -13.912 -KK6 C30 C CR6 0 2.812 -11.102 -13.668 -KK6 C31 C CSP 0 1.916 -10.799 -14.755 -KK6 N6 N NSP 0 1.228 -10.480 -15.619 -KK6 C23 C CR16 0 2.436 -10.801 -12.360 -KK6 C28 C CR16 0 4.897 -11.985 -12.872 -KK6 C27 C CR16 0 4.527 -11.681 -11.568 -KK6 C26 C CR6 0 3.305 -11.082 -11.307 -KK6 N5 N NR6 0 2.920 -10.777 -9.939 -KK6 C17 C CR6 0 2.795 -9.424 -9.554 -KK6 O3 O O 0 2.718 -8.539 -10.398 -KK6 C20 C CR66 0 2.698 -11.859 -9.011 -KK6 C22 C CR16 0 2.428 -13.173 -9.418 -KK6 C25 C CR16 0 2.223 -14.162 -8.481 -KK6 C24 C CR16 0 2.275 -13.874 -7.121 -KK6 C21 C CR16 0 2.536 -12.578 -6.707 -KK6 C19 C CR66 0 2.749 -11.566 -7.635 -KK6 C18 C CH2 0 3.028 -10.159 -7.188 -KK6 N4 N NR6 0 2.707 -9.150 -8.217 -KK6 C16 C CH2 0 2.317 -7.802 -7.744 -KK6 C14 C CH1 0 0.848 -7.489 -8.013 -KK6 C11 C CH2 0 -0.101 -8.445 -7.300 -KK6 C7 C CH2 0 -1.548 -8.140 -7.635 -KK6 C12 C CH2 0 0.488 -6.067 -7.609 -KK6 C8 C CH2 0 -0.952 -5.745 -7.954 -KK6 N1 N NR6 0 -1.893 -6.728 -7.384 -KK6 C2 C CR6 0 -3.061 -6.345 -6.770 -KK6 N2 N NRD6 0 -3.985 -5.716 -7.516 -KK6 C9 C CR16 0 -5.142 -5.326 -6.935 -KK6 N3 N NRD6 0 -5.494 -5.492 -5.678 -KK6 C3 C CR66 0 -4.575 -6.135 -4.869 -KK6 C1 C CR66 0 -3.326 -6.586 -5.380 -KK6 C5 C CR16 0 -4.888 -6.345 -3.508 -KK6 C10 C CR6 0 -4.010 -6.981 -2.676 -KK6 O2 O O2 0 -4.198 -7.233 -1.347 -KK6 C15 C CH3 0 -5.496 -7.100 -0.770 -KK6 C6 C CR6 0 -2.740 -7.435 -3.180 -KK6 C4 C CR16 0 -2.418 -7.241 -4.504 -KK6 O1 O O2 0 -1.964 -8.054 -2.237 -KK6 C13 C CH3 0 -0.611 -8.396 -2.537 -KK6 H1 H H 0 1.601 -10.393 -12.191 -KK6 H2 H H 0 5.731 -12.387 -13.042 -KK6 H3 H H 0 5.109 -11.879 -10.870 -KK6 H4 H H 0 2.389 -13.386 -10.333 -KK6 H5 H H 0 2.046 -15.042 -8.767 -KK6 H6 H H 0 2.133 -14.556 -6.484 -KK6 H7 H H 0 2.573 -12.376 -5.777 -KK6 H8 H H 0 3.976 -10.081 -6.951 -KK6 H9 H H 0 2.505 -9.975 -6.380 -KK6 H10 H H 0 2.871 -7.128 -8.192 -KK6 H11 H H 0 2.484 -7.729 -6.780 -KK6 H12 H H 0 0.691 -7.575 -8.984 -KK6 H13 H H 0 0.106 -9.363 -7.563 -KK6 H14 H H 0 0.036 -8.371 -6.336 -KK6 H15 H H 0 -2.129 -8.719 -7.096 -KK6 H16 H H 0 -1.709 -8.348 -8.580 -KK6 H17 H H 0 1.083 -5.443 -8.068 -KK6 H18 H H 0 0.626 -5.962 -6.647 -KK6 H19 H H 0 -1.051 -5.729 -8.929 -KK6 H20 H H 0 -1.168 -4.850 -7.615 -KK6 H21 H H 0 -5.764 -4.889 -7.487 -KK6 H22 H H 0 -5.712 -6.045 -3.180 -KK6 H23 H H 0 -6.133 -7.632 -1.274 -KK6 H24 H H 0 -5.765 -6.166 -0.788 -KK6 H25 H H 0 -5.473 -7.410 0.150 -KK6 H26 H H 0 -1.594 -7.541 -4.833 -KK6 H27 H H 0 -0.131 -7.601 -2.822 -KK6 H28 H H 0 -0.595 -9.058 -3.248 -KK6 H29 H H 0 -0.188 -8.762 -1.744 +KK6 F1 F1 F F 0 3.959 -12.152 -15.372 +KK6 C29 C1 C CR6 0 3.748 -11.822 -14.075 +KK6 C30 C2 C CR6 0 2.669 -11.016 -13.758 +KK6 C31 C3 C CSP 0 1.780 -10.531 -14.779 +KK6 N6 N1 N NSP 0 1.073 -10.144 -15.589 +KK6 C23 C4 C CR16 0 2.475 -10.667 -12.423 +KK6 C28 C5 C CR16 0 4.610 -12.297 -13.112 +KK6 C27 C6 C CR16 0 4.398 -11.945 -11.789 +KK6 C26 C7 C CR6 0 3.292 -11.189 -11.426 +KK6 N5 N2 N NH0 0 3.158 -10.819 -10.011 +KK6 C17 C8 C CR6 0 3.029 -9.431 -9.672 +KK6 O3 O1 O O 0 2.981 -8.546 -10.553 +KK6 C20 C9 C CR66 0 2.957 -11.827 -9.009 +KK6 C22 C10 C CR16 0 2.619 -13.151 -9.309 +KK6 C25 C11 C CR16 0 2.441 -14.074 -8.306 +KK6 C24 C12 C CR16 0 2.599 -13.713 -6.981 +KK6 C21 C13 C CR16 0 2.937 -12.411 -6.668 +KK6 C19 C14 C CR66 0 3.119 -11.466 -7.664 +KK6 C18 C15 C CH2 0 3.477 -10.060 -7.325 +KK6 N4 N3 N NH0 0 2.952 -9.104 -8.323 +KK6 C16 C16 C CH2 0 2.462 -7.766 -7.866 +KK6 C14 C17 C CH1 0 0.957 -7.550 -8.052 +KK6 C11 C18 C CH2 0 0.083 -8.442 -7.156 +KK6 C7 C19 C CH2 0 -1.406 -8.234 -7.412 +KK6 C12 C20 C CH2 0 0.527 -6.082 -7.900 +KK6 C8 C21 C CH2 0 -0.971 -5.877 -8.115 +KK6 N1 N4 N NH0 0 -1.778 -6.810 -7.303 +KK6 C2 C22 C CR6 0 -2.984 -6.385 -6.715 +KK6 N2 N5 N N20 0 -3.787 -5.632 -7.486 +KK6 C9 C23 C CR16 0 -4.952 -5.189 -6.972 +KK6 N3 N6 N N20 0 -5.388 -5.350 -5.744 +KK6 C3 C24 C CR66 0 -4.572 -6.060 -4.892 +KK6 C1 C25 C CR66 0 -3.334 -6.601 -5.324 +KK6 C5 C26 C CR16 0 -5.001 -6.241 -3.562 +KK6 C10 C27 C CR6 0 -4.228 -6.924 -2.660 +KK6 O2 O2 O O 0 -4.490 -7.186 -1.345 +KK6 C15 C28 C CH3 0 -5.715 -6.786 -0.716 +KK6 C6 C29 C CR6 0 -2.979 -7.480 -3.079 +KK6 C4 C30 C CR16 0 -2.555 -7.316 -4.379 +KK6 O1 O3 O O 0 -2.345 -8.137 -2.055 +KK6 C13 C31 C CH3 0 -1.076 -8.781 -2.232 +KK6 H1 H1 H H 0 1.730 -10.138 -12.190 +KK6 H2 H2 H H 0 5.339 -12.845 -13.350 +KK6 H3 H3 H H 0 4.971 -12.275 -11.131 +KK6 H4 H4 H H 0 2.499 -13.419 -10.202 +KK6 H5 H5 H H 0 2.211 -14.960 -8.526 +KK6 H6 H6 H H 0 2.478 -14.351 -6.296 +KK6 H7 H7 H H 0 3.045 -12.159 -5.763 +KK6 H8 H8 H H 0 3.121 -9.842 -6.434 +KK6 H9 H9 H H 0 4.455 -9.978 -7.287 +KK6 H10 H10 H H 0 2.942 -7.074 -8.368 +KK6 H11 H11 H H 0 2.680 -7.639 -6.916 +KK6 H12 H12 H H 0 0.759 -7.804 -8.990 +KK6 H13 H13 H H 0 0.278 -8.248 -6.216 +KK6 H14 H14 H H 0 0.307 -9.381 -7.321 +KK6 H15 H15 H H 0 -1.923 -8.761 -6.767 +KK6 H16 H16 H H 0 -1.630 -8.559 -8.311 +KK6 H17 H17 H H 0 1.017 -5.537 -8.550 +KK6 H18 H18 H H 0 0.767 -5.766 -7.005 +KK6 H19 H19 H H 0 -1.184 -6.007 -9.065 +KK6 H20 H20 H H 0 -1.202 -4.953 -7.878 +KK6 H21 H21 H H 0 -5.506 -4.700 -7.554 +KK6 H22 H22 H H 0 -5.821 -5.865 -3.299 +KK6 H23 H23 H H 0 -5.797 -5.819 -0.750 +KK6 H24 H24 H H 0 -5.710 -7.078 0.210 +KK6 H25 H25 H H 0 -6.466 -7.194 -1.178 +KK6 H26 H26 H H 0 -1.731 -7.678 -4.648 +KK6 H27 H27 H H 0 -1.153 -9.469 -2.914 +KK6 H28 H28 H H 0 -0.802 -9.187 -1.394 +KK6 H29 H29 H H 0 -0.413 -8.125 -2.504 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KK6 F1 F(C[6a]C[6a]2) +KK6 C29 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|C<3>,2|H<1>} +KK6 C30 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CN){1|C<3>,1|H<1>,1|N<3>} +KK6 C31 C(C[6a]C[6a]2)(N) +KK6 N6 N(CC[6a]) +KK6 C23 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]C)(H){1|F<1>,1|H<1>,3|C<3>} +KK6 C28 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|N<3>} +KK6 C27 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|F<1>,1|H<1>,3|C<3>} +KK6 C26 C[6a](N[6]C[6,6a]C[6])(C[6a]C[6a]H)2{1|C<2>,1|H<1>,1|N<3>,1|O<1>,3|C<3>} +KK6 N5 N[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]N[6]O){2|C<4>,3|H<1>,4|C<3>} +KK6 C17 C[6](N[6]C[6,6a]C[6a])(N[6]C[6]C)(O){2|H<1>,4|C<3>} +KK6 O3 O(C[6]N[6]2) +KK6 C20 C[6,6a](C[6,6a]C[6a]C[6])(N[6]C[6a]C[6])(C[6a]C[6a]H){1|N<3>,1|O<1>,3|C<3>,4|H<1>} +KK6 C22 C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +KK6 C25 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +KK6 C24 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +KK6 C21 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(H){1|C<3>,2|N<3>,3|H<1>} +KK6 C19 C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(C[6]N[6]HH){1|C<4>,2|H<1>,3|C<3>} +KK6 C18 C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(H)2{1|H<1>,1|N<3>,1|O<1>,2|C<3>} +KK6 N4 N[6](C[6]C[6,6a]HH)(C[6]N[6]O)(CC[6]HH){3|C<3>} +KK6 C16 C(C[6]C[6]2H)(N[6]C[6]2)(H)2 +KK6 C14 C[6](C[6]C[6]HH)2(CN[6]HH)(H){1|N<3>,4|H<1>} +KK6 C11 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +KK6 C7 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{1|C<3>,1|N<2>,2|C<4>,3|H<1>} +KK6 C12 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +KK6 C8 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{1|C<3>,1|N<2>,2|C<4>,3|H<1>} +KK6 N1 N[6](C[6a]C[6a,6a]N[6a])(C[6]C[6]HH)2{1|C<4>,3|C<3>,4|H<1>} +KK6 C2 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(N[6]C[6]2){1|N<2>,2|C<3>,2|C<4>,6|H<1>} +KK6 N2 N[6a](C[6a]C[6a,6a]N[6])(C[6a]N[6a]H){2|C<3>,2|C<4>} +KK6 C9 C[6a](N[6a]C[6a,6a])(N[6a]C[6a])(H){1|N<3>,2|C<3>} +KK6 N3 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]H){1|H<1>,3|C<3>} +KK6 C3 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|C<3>,1|N<2>,1|N<3>,1|O<2>,2|H<1>} +KK6 C1 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6a]N[6])(C[6a]C[6a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +KK6 C5 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]O)(H){1|O<2>,3|C<3>} +KK6 C10 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|H<1>,1|N<2>} +KK6 O2 O(C[6a]C[6a]2)(CH3) +KK6 C15 C(OC[6a])(H)3 +KK6 C6 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(OC){1|H<1>,2|C<3>} +KK6 C4 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(H){1|C<3>,1|N<3>,1|O<2>,2|N<2>} +KK6 O1 O(C[6a]C[6a]2)(CH3) +KK6 C13 C(OC[6a])(H)3 +KK6 H1 H(C[6a]C[6a]2) +KK6 H2 H(C[6a]C[6a]2) +KK6 H3 H(C[6a]C[6a]2) +KK6 H4 H(C[6a]C[6,6a]C[6a]) +KK6 H5 H(C[6a]C[6a]2) +KK6 H6 H(C[6a]C[6a]2) +KK6 H7 H(C[6a]C[6,6a]C[6a]) +KK6 H8 H(C[6]C[6,6a]N[6]H) +KK6 H9 H(C[6]C[6,6a]N[6]H) +KK6 H10 H(CC[6]N[6]H) +KK6 H11 H(CC[6]N[6]H) +KK6 H12 H(C[6]C[6]2C) +KK6 H13 H(C[6]C[6]2H) +KK6 H14 H(C[6]C[6]2H) +KK6 H15 H(C[6]C[6]N[6]H) +KK6 H16 H(C[6]C[6]N[6]H) +KK6 H17 H(C[6]C[6]2H) +KK6 H18 H(C[6]C[6]2H) +KK6 H19 H(C[6]C[6]N[6]H) +KK6 H20 H(C[6]C[6]N[6]H) +KK6 H21 H(C[6a]N[6a]2) +KK6 H22 H(C[6a]C[6a,6a]C[6a]) +KK6 H23 H(CHHO) +KK6 H24 H(CHHO) +KK6 H25 H(CHHO) +KK6 H26 H(C[6a]C[6a,6a]C[6a]) +KK6 H27 H(CHHO) +KK6 H28 H(CHHO) +KK6 H29 H(CHHO) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KK6 C31 N6 TRIPLE n 1.149 0.0200 1.149 0.0200 -KK6 F1 C29 SINGLE n 1.357 0.0122 1.357 0.0122 -KK6 C30 C31 SINGLE n 1.440 0.0102 1.440 0.0102 +KK6 C31 N6 TRIPLE n 1.143 0.0104 1.143 0.0104 +KK6 F1 C29 SINGLE n 1.355 0.0153 1.355 0.0153 +KK6 C30 C31 SINGLE n 1.438 0.0100 1.438 0.0100 KK6 C29 C30 DOUBLE y 1.385 0.0100 1.385 0.0100 -KK6 C29 C28 SINGLE y 1.371 0.0100 1.371 0.0100 -KK6 C30 C23 SINGLE y 1.392 0.0107 1.392 0.0107 -KK6 C28 C27 DOUBLE y 1.383 0.0100 1.383 0.0100 -KK6 C23 C26 DOUBLE y 1.391 0.0100 1.391 0.0100 -KK6 C27 C26 SINGLE y 1.382 0.0100 1.382 0.0100 -KK6 C26 N5 SINGLE n 1.448 0.0100 1.448 0.0100 -KK6 C17 O3 DOUBLE n 1.222 0.0118 1.222 0.0118 -KK6 N5 C17 SINGLE n 1.378 0.0200 1.378 0.0200 -KK6 N5 C20 SINGLE n 1.411 0.0200 1.411 0.0200 -KK6 C17 N4 SINGLE n 1.336 0.0200 1.336 0.0200 -KK6 C20 C22 SINGLE y 1.393 0.0100 1.393 0.0100 -KK6 C22 C25 DOUBLE y 1.368 0.0154 1.368 0.0154 -KK6 C20 C19 DOUBLE y 1.398 0.0138 1.398 0.0138 -KK6 N4 C16 SINGLE n 1.469 0.0144 1.469 0.0144 -KK6 C18 N4 SINGLE n 1.467 0.0150 1.467 0.0150 +KK6 C29 C28 SINGLE y 1.382 0.0181 1.382 0.0181 +KK6 C30 C23 SINGLE y 1.394 0.0100 1.394 0.0100 +KK6 C28 C27 DOUBLE y 1.385 0.0100 1.385 0.0100 +KK6 C23 C26 DOUBLE y 1.385 0.0104 1.385 0.0104 +KK6 C27 C26 SINGLE y 1.384 0.0100 1.384 0.0100 +KK6 C26 N5 SINGLE n 1.443 0.0137 1.443 0.0137 +KK6 C17 O3 DOUBLE n 1.237 0.0200 1.237 0.0200 +KK6 N5 C17 SINGLE n 1.375 0.0200 1.375 0.0200 +KK6 N5 C20 SINGLE n 1.412 0.0121 1.412 0.0121 +KK6 C17 N4 SINGLE n 1.352 0.0200 1.352 0.0200 +KK6 C20 C22 SINGLE y 1.391 0.0100 1.391 0.0100 +KK6 C22 C25 DOUBLE y 1.374 0.0140 1.374 0.0140 +KK6 C20 C19 DOUBLE y 1.400 0.0101 1.400 0.0101 +KK6 N4 C16 SINGLE n 1.469 0.0158 1.469 0.0158 +KK6 C18 N4 SINGLE n 1.469 0.0136 1.469 0.0136 KK6 C16 C14 SINGLE n 1.523 0.0100 1.523 0.0100 -KK6 C14 C12 SINGLE n 1.523 0.0100 1.523 0.0100 -KK6 C14 C11 SINGLE n 1.523 0.0100 1.523 0.0100 -KK6 C25 C24 SINGLE y 1.387 0.0140 1.387 0.0140 -KK6 C12 C8 SINGLE n 1.512 0.0143 1.512 0.0143 -KK6 C8 N1 SINGLE n 1.465 0.0128 1.465 0.0128 -KK6 C19 C18 SINGLE n 1.502 0.0100 1.502 0.0100 -KK6 C21 C19 SINGLE y 1.386 0.0100 1.386 0.0100 -KK6 C11 C7 SINGLE n 1.512 0.0143 1.512 0.0143 -KK6 C7 N1 SINGLE n 1.465 0.0128 1.465 0.0128 -KK6 N2 C9 DOUBLE y 1.347 0.0100 1.347 0.0100 -KK6 C2 N2 SINGLE y 1.339 0.0118 1.339 0.0118 -KK6 N1 C2 SINGLE n 1.364 0.0191 1.364 0.0191 -KK6 C24 C21 DOUBLE y 1.383 0.0100 1.383 0.0100 -KK6 C9 N3 SINGLE y 1.310 0.0100 1.310 0.0100 -KK6 C2 C1 DOUBLE y 1.429 0.0121 1.429 0.0121 -KK6 N3 C3 DOUBLE y 1.379 0.0100 1.379 0.0100 -KK6 C3 C1 SINGLE y 1.421 0.0100 1.421 0.0100 -KK6 C1 C4 SINGLE y 1.417 0.0111 1.417 0.0111 -KK6 C3 C5 SINGLE y 1.410 0.0100 1.410 0.0100 -KK6 C6 C4 DOUBLE y 1.368 0.0100 1.368 0.0100 -KK6 C5 C10 DOUBLE y 1.358 0.0100 1.358 0.0100 -KK6 C10 C6 SINGLE y 1.431 0.0100 1.431 0.0100 -KK6 C6 O1 SINGLE n 1.363 0.0100 1.363 0.0100 -KK6 C10 O2 SINGLE n 1.359 0.0100 1.359 0.0100 -KK6 O1 C13 SINGLE n 1.424 0.0117 1.424 0.0117 -KK6 O2 C15 SINGLE n 1.424 0.0117 1.424 0.0117 -KK6 C23 H1 SINGLE n 1.082 0.0130 0.945 0.0100 -KK6 C28 H2 SINGLE n 1.082 0.0130 0.941 0.0159 -KK6 C27 H3 SINGLE n 1.082 0.0130 0.930 0.0100 -KK6 C22 H4 SINGLE n 1.082 0.0130 0.941 0.0117 -KK6 C25 H5 SINGLE n 1.082 0.0130 0.942 0.0177 -KK6 C24 H6 SINGLE n 1.082 0.0130 0.944 0.0178 -KK6 C21 H7 SINGLE n 1.082 0.0130 0.953 0.0200 -KK6 C18 H8 SINGLE n 1.089 0.0100 0.980 0.0131 -KK6 C18 H9 SINGLE n 1.089 0.0100 0.980 0.0131 -KK6 C16 H10 SINGLE n 1.089 0.0100 0.981 0.0150 -KK6 C16 H11 SINGLE n 1.089 0.0100 0.981 0.0150 -KK6 C14 H12 SINGLE n 1.089 0.0100 0.988 0.0159 -KK6 C11 H13 SINGLE n 1.089 0.0100 0.977 0.0102 -KK6 C11 H14 SINGLE n 1.089 0.0100 0.977 0.0102 -KK6 C7 H15 SINGLE n 1.089 0.0100 0.981 0.0110 -KK6 C7 H16 SINGLE n 1.089 0.0100 0.981 0.0110 -KK6 C12 H17 SINGLE n 1.089 0.0100 0.977 0.0102 -KK6 C12 H18 SINGLE n 1.089 0.0100 0.977 0.0102 -KK6 C8 H19 SINGLE n 1.089 0.0100 0.981 0.0110 -KK6 C8 H20 SINGLE n 1.089 0.0100 0.981 0.0110 -KK6 C9 H21 SINGLE n 1.082 0.0130 0.939 0.0106 -KK6 C5 H22 SINGLE n 1.082 0.0130 0.936 0.0100 -KK6 C15 H23 SINGLE n 1.089 0.0100 0.971 0.0157 -KK6 C15 H24 SINGLE n 1.089 0.0100 0.971 0.0157 -KK6 C15 H25 SINGLE n 1.089 0.0100 0.971 0.0157 -KK6 C4 H26 SINGLE n 1.082 0.0130 0.938 0.0100 -KK6 C13 H27 SINGLE n 1.089 0.0100 0.971 0.0157 -KK6 C13 H28 SINGLE n 1.089 0.0100 0.971 0.0157 -KK6 C13 H29 SINGLE n 1.089 0.0100 0.971 0.0157 +KK6 C14 C12 SINGLE n 1.528 0.0100 1.528 0.0100 +KK6 C14 C11 SINGLE n 1.528 0.0100 1.528 0.0100 +KK6 C25 C24 SINGLE y 1.387 0.0144 1.387 0.0144 +KK6 C12 C8 SINGLE n 1.520 0.0100 1.520 0.0100 +KK6 C8 N1 SINGLE n 1.466 0.0100 1.466 0.0100 +KK6 C19 C18 SINGLE n 1.492 0.0100 1.492 0.0100 +KK6 C21 C19 SINGLE y 1.384 0.0100 1.384 0.0100 +KK6 C11 C7 SINGLE n 1.520 0.0100 1.520 0.0100 +KK6 C7 N1 SINGLE n 1.466 0.0100 1.466 0.0100 +KK6 N2 C9 DOUBLE y 1.347 0.0100 1.347 0.0100 +KK6 C2 N2 SINGLE y 1.340 0.0127 1.340 0.0127 +KK6 N1 C2 SINGLE n 1.394 0.0110 1.394 0.0110 +KK6 C24 C21 DOUBLE y 1.384 0.0100 1.384 0.0100 +KK6 C9 N3 SINGLE y 1.313 0.0100 1.313 0.0100 +KK6 C2 C1 DOUBLE y 1.427 0.0175 1.427 0.0175 +KK6 N3 C3 DOUBLE y 1.378 0.0100 1.378 0.0100 +KK6 C3 C1 SINGLE y 1.419 0.0100 1.419 0.0100 +KK6 C1 C4 SINGLE y 1.415 0.0100 1.415 0.0100 +KK6 C3 C5 SINGLE y 1.411 0.0100 1.411 0.0100 +KK6 C6 C4 DOUBLE y 1.369 0.0100 1.369 0.0100 +KK6 C5 C10 DOUBLE y 1.364 0.0100 1.364 0.0100 +KK6 C10 C6 SINGLE y 1.430 0.0100 1.430 0.0100 +KK6 C6 O1 SINGLE n 1.363 0.0100 1.363 0.0100 +KK6 C10 O2 SINGLE n 1.357 0.0100 1.357 0.0100 +KK6 O1 C13 SINGLE n 1.424 0.0142 1.424 0.0142 +KK6 O2 C15 SINGLE n 1.424 0.0142 1.424 0.0142 +KK6 C23 H1 SINGLE n 1.085 0.0150 0.943 0.0106 +KK6 C28 H2 SINGLE n 1.085 0.0150 0.942 0.0164 +KK6 C27 H3 SINGLE n 1.085 0.0150 0.932 0.0100 +KK6 C22 H4 SINGLE n 1.085 0.0150 0.941 0.0118 +KK6 C25 H5 SINGLE n 1.085 0.0150 0.942 0.0180 +KK6 C24 H6 SINGLE n 1.085 0.0150 0.943 0.0200 +KK6 C21 H7 SINGLE n 1.085 0.0150 0.946 0.0152 +KK6 C18 H8 SINGLE n 1.092 0.0100 0.982 0.0167 +KK6 C18 H9 SINGLE n 1.092 0.0100 0.982 0.0167 +KK6 C16 H10 SINGLE n 1.092 0.0100 0.980 0.0183 +KK6 C16 H11 SINGLE n 1.092 0.0100 0.980 0.0183 +KK6 C14 H12 SINGLE n 1.092 0.0100 0.991 0.0139 +KK6 C11 H13 SINGLE n 1.092 0.0100 0.979 0.0100 +KK6 C11 H14 SINGLE n 1.092 0.0100 0.979 0.0100 +KK6 C7 H15 SINGLE n 1.092 0.0100 0.981 0.0155 +KK6 C7 H16 SINGLE n 1.092 0.0100 0.981 0.0155 +KK6 C12 H17 SINGLE n 1.092 0.0100 0.979 0.0100 +KK6 C12 H18 SINGLE n 1.092 0.0100 0.979 0.0100 +KK6 C8 H19 SINGLE n 1.092 0.0100 0.981 0.0155 +KK6 C8 H20 SINGLE n 1.092 0.0100 0.981 0.0155 +KK6 C9 H21 SINGLE n 1.085 0.0150 0.941 0.0105 +KK6 C5 H22 SINGLE n 1.085 0.0150 0.940 0.0120 +KK6 C15 H23 SINGLE n 1.092 0.0100 0.971 0.0159 +KK6 C15 H24 SINGLE n 1.092 0.0100 0.971 0.0159 +KK6 C15 H25 SINGLE n 1.092 0.0100 0.971 0.0159 +KK6 C4 H26 SINGLE n 1.085 0.0150 0.941 0.0100 +KK6 C13 H27 SINGLE n 1.092 0.0100 0.971 0.0159 +KK6 C13 H28 SINGLE n 1.092 0.0100 0.971 0.0159 +KK6 C13 H29 SINGLE n 1.092 0.0100 0.971 0.0159 loop_ _chem_comp_angle.comp_id @@ -183,137 +259,137 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KK6 F1 C29 C30 120.092 1.50 -KK6 F1 C29 C28 119.656 1.50 -KK6 C30 C29 C28 120.252 1.50 -KK6 C31 C30 C29 120.235 1.50 -KK6 C31 C30 C23 119.584 1.50 -KK6 C29 C30 C23 120.181 1.50 -KK6 N6 C31 C30 177.968 1.50 -KK6 C30 C23 C26 120.317 1.50 -KK6 C30 C23 H1 119.686 1.50 -KK6 C26 C23 H1 119.997 1.50 -KK6 C29 C28 C27 118.976 1.50 -KK6 C29 C28 H2 120.609 1.50 -KK6 C27 C28 H2 120.416 1.50 -KK6 C28 C27 C26 119.987 1.50 -KK6 C28 C27 H3 119.667 1.50 -KK6 C26 C27 H3 120.347 1.50 -KK6 C23 C26 C27 120.287 1.50 -KK6 C23 C26 N5 119.856 1.50 -KK6 C27 C26 N5 119.856 1.50 -KK6 C26 N5 C17 118.479 1.65 -KK6 C26 N5 C20 118.742 1.50 -KK6 C17 N5 C20 122.780 1.50 -KK6 O3 C17 N5 120.587 1.50 -KK6 O3 C17 N4 122.032 1.50 -KK6 N5 C17 N4 117.381 2.84 -KK6 N5 C20 C22 121.559 1.50 -KK6 N5 C20 C19 118.965 1.50 -KK6 C22 C20 C19 119.476 1.56 -KK6 C20 C22 C25 119.890 1.50 -KK6 C20 C22 H4 119.926 1.50 -KK6 C25 C22 H4 120.184 1.50 -KK6 C22 C25 C24 120.518 1.50 -KK6 C22 C25 H5 119.558 1.50 -KK6 C24 C25 H5 119.921 1.50 -KK6 C25 C24 C21 119.850 1.50 -KK6 C25 C24 H6 120.112 1.50 -KK6 C21 C24 H6 120.038 1.50 -KK6 C19 C21 C24 120.940 1.50 -KK6 C19 C21 H7 119.320 1.50 -KK6 C24 C21 H7 119.739 1.50 -KK6 C20 C19 C18 119.570 1.50 -KK6 C20 C19 C21 119.326 1.50 -KK6 C18 C19 C21 121.104 1.96 -KK6 N4 C18 C19 112.630 1.50 -KK6 N4 C18 H8 109.091 1.50 -KK6 N4 C18 H9 109.091 1.50 -KK6 C19 C18 H8 109.233 1.50 -KK6 C19 C18 H9 109.233 1.50 -KK6 H8 C18 H9 107.777 1.50 -KK6 C17 N4 C16 120.194 1.66 -KK6 C17 N4 C18 122.063 2.50 -KK6 C16 N4 C18 117.742 1.78 -KK6 N4 C16 C14 109.471 3.00 -KK6 N4 C16 H10 109.204 1.50 -KK6 N4 C16 H11 109.204 1.50 -KK6 C14 C16 H10 108.865 1.50 -KK6 C14 C16 H11 108.865 1.50 -KK6 H10 C16 H11 107.808 1.50 -KK6 C16 C14 C12 111.016 1.59 -KK6 C16 C14 C11 111.016 1.59 -KK6 C16 C14 H12 107.178 1.50 -KK6 C12 C14 C11 109.460 1.50 -KK6 C12 C14 H12 107.583 1.50 -KK6 C11 C14 H12 107.583 1.50 -KK6 C14 C11 C7 111.945 1.50 -KK6 C14 C11 H13 109.162 1.50 -KK6 C14 C11 H14 109.162 1.50 -KK6 C7 C11 H13 109.561 1.50 -KK6 C7 C11 H14 109.561 1.50 -KK6 H13 C11 H14 107.890 1.50 -KK6 C11 C7 N1 110.478 1.50 -KK6 C11 C7 H15 109.381 1.50 -KK6 C11 C7 H16 109.381 1.50 -KK6 N1 C7 H15 109.564 1.50 -KK6 N1 C7 H16 109.564 1.50 -KK6 H15 C7 H16 108.202 1.50 -KK6 C14 C12 C8 111.945 1.50 -KK6 C14 C12 H17 109.162 1.50 -KK6 C14 C12 H18 109.162 1.50 -KK6 C8 C12 H17 109.561 1.50 -KK6 C8 C12 H18 109.561 1.50 -KK6 H17 C12 H18 107.890 1.50 -KK6 C12 C8 N1 110.478 1.50 -KK6 C12 C8 H19 109.381 1.50 -KK6 C12 C8 H20 109.381 1.50 -KK6 N1 C8 H19 109.564 1.50 -KK6 N1 C8 H20 109.564 1.50 -KK6 H19 C8 H20 108.202 1.50 -KK6 C8 N1 C7 113.451 1.54 -KK6 C8 N1 C2 123.274 1.77 -KK6 C7 N1 C2 123.274 1.77 -KK6 N2 C2 N1 118.588 1.50 -KK6 N2 C2 C1 120.570 1.65 -KK6 N1 C2 C1 120.843 1.50 -KK6 C9 N2 C2 118.113 1.50 -KK6 N2 C9 N3 126.155 1.50 -KK6 N2 C9 H21 117.087 1.50 -KK6 N3 C9 H21 116.758 1.50 -KK6 C9 N3 C3 114.672 1.50 -KK6 N3 C3 C1 121.390 1.50 -KK6 N3 C3 C5 119.100 1.50 -KK6 C1 C3 C5 119.510 1.50 -KK6 C2 C1 C3 119.100 1.50 -KK6 C2 C1 C4 121.450 1.72 -KK6 C3 C1 C4 119.449 1.50 -KK6 C3 C5 C10 120.444 1.50 -KK6 C3 C5 H22 119.705 1.50 -KK6 C10 C5 H22 119.851 1.50 -KK6 C5 C10 C6 120.146 1.50 -KK6 C5 C10 O2 125.423 1.50 -KK6 C6 C10 O2 114.431 1.50 -KK6 C10 O2 C15 117.238 1.50 -KK6 O2 C15 H23 109.428 1.50 -KK6 O2 C15 H24 109.428 1.50 -KK6 O2 C15 H25 109.428 1.50 -KK6 H23 C15 H24 109.509 1.50 -KK6 H23 C15 H25 109.509 1.50 -KK6 H24 C15 H25 109.509 1.50 -KK6 C4 C6 C10 120.045 1.50 -KK6 C4 C6 O1 125.540 1.50 -KK6 C10 C6 O1 114.415 1.50 -KK6 C1 C4 C6 120.406 1.50 -KK6 C1 C4 H26 119.785 1.50 -KK6 C6 C4 H26 119.808 1.50 -KK6 C6 O1 C13 117.238 1.50 -KK6 O1 C13 H27 109.428 1.50 -KK6 O1 C13 H28 109.428 1.50 -KK6 O1 C13 H29 109.428 1.50 -KK6 H27 C13 H28 109.509 1.50 -KK6 H27 C13 H29 109.509 1.50 -KK6 H28 C13 H29 109.509 1.50 +KK6 F1 C29 C30 118.659 1.50 +KK6 F1 C29 C28 118.955 1.50 +KK6 C30 C29 C28 122.386 1.50 +KK6 C31 C30 C29 121.002 1.50 +KK6 C31 C30 C23 120.552 1.50 +KK6 C29 C30 C23 118.446 1.50 +KK6 N6 C31 C30 180.000 3.00 +KK6 C30 C23 C26 120.286 1.50 +KK6 C30 C23 H1 119.728 1.50 +KK6 C26 C23 H1 119.985 1.50 +KK6 C29 C28 C27 118.875 1.50 +KK6 C29 C28 H2 120.596 1.50 +KK6 C27 C28 H2 120.529 1.50 +KK6 C28 C27 C26 119.921 1.50 +KK6 C28 C27 H3 119.803 1.50 +KK6 C26 C27 H3 120.276 1.50 +KK6 C23 C26 C27 120.085 1.50 +KK6 C23 C26 N5 119.957 3.00 +KK6 C27 C26 N5 119.957 3.00 +KK6 C26 N5 C17 118.330 3.00 +KK6 C26 N5 C20 119.872 1.50 +KK6 C17 N5 C20 121.799 2.61 +KK6 O3 C17 N5 121.076 1.50 +KK6 O3 C17 N4 122.929 2.21 +KK6 N5 C17 N4 115.995 1.50 +KK6 N5 C20 C22 120.914 1.50 +KK6 N5 C20 C19 119.319 1.50 +KK6 C22 C20 C19 119.766 1.59 +KK6 C20 C22 C25 119.940 1.50 +KK6 C20 C22 H4 119.969 1.50 +KK6 C25 C22 H4 120.092 1.50 +KK6 C22 C25 C24 120.519 1.50 +KK6 C22 C25 H5 119.576 1.50 +KK6 C24 C25 H5 119.904 1.50 +KK6 C25 C24 C21 119.874 1.50 +KK6 C25 C24 H6 120.084 1.50 +KK6 C21 C24 H6 120.042 1.50 +KK6 C19 C21 C24 120.934 1.50 +KK6 C19 C21 H7 119.374 1.50 +KK6 C24 C21 H7 119.692 1.50 +KK6 C20 C19 C18 120.732 2.45 +KK6 C20 C19 C21 118.967 1.50 +KK6 C18 C19 C21 120.301 2.48 +KK6 N4 C18 C19 111.748 1.50 +KK6 N4 C18 H8 109.055 1.50 +KK6 N4 C18 H9 109.055 1.50 +KK6 C19 C18 H8 109.167 1.50 +KK6 C19 C18 H9 109.167 1.50 +KK6 H8 C18 H9 107.911 1.50 +KK6 C17 N4 C16 120.253 3.00 +KK6 C17 N4 C18 121.920 3.00 +KK6 C16 N4 C18 117.827 3.00 +KK6 N4 C16 C14 112.163 3.00 +KK6 N4 C16 H10 109.169 1.50 +KK6 N4 C16 H11 109.169 1.50 +KK6 C14 C16 H10 108.926 1.50 +KK6 C14 C16 H11 108.926 1.50 +KK6 H10 C16 H11 108.059 1.50 +KK6 C16 C14 C12 111.224 3.00 +KK6 C16 C14 C11 111.224 3.00 +KK6 C16 C14 H12 107.119 1.95 +KK6 C12 C14 C11 109.566 1.50 +KK6 C12 C14 H12 107.539 2.72 +KK6 C11 C14 H12 107.539 2.72 +KK6 C14 C11 C7 112.013 1.50 +KK6 C14 C11 H13 109.154 1.50 +KK6 C14 C11 H14 109.154 1.50 +KK6 C7 C11 H13 109.321 1.50 +KK6 C7 C11 H14 109.321 1.50 +KK6 H13 C11 H14 107.941 1.50 +KK6 C11 C7 N1 110.495 1.50 +KK6 C11 C7 H15 109.494 1.50 +KK6 C11 C7 H16 109.494 1.50 +KK6 N1 C7 H15 109.359 1.50 +KK6 N1 C7 H16 109.359 1.50 +KK6 H15 C7 H16 108.210 1.50 +KK6 C14 C12 C8 112.013 1.50 +KK6 C14 C12 H17 109.154 1.50 +KK6 C14 C12 H18 109.154 1.50 +KK6 C8 C12 H17 109.321 1.50 +KK6 C8 C12 H18 109.321 1.50 +KK6 H17 C12 H18 107.941 1.50 +KK6 C12 C8 N1 110.495 1.50 +KK6 C12 C8 H19 109.494 1.50 +KK6 C12 C8 H20 109.494 1.50 +KK6 N1 C8 H19 109.359 1.50 +KK6 N1 C8 H20 109.359 1.50 +KK6 H19 C8 H20 108.210 1.50 +KK6 C8 N1 C7 116.380 1.50 +KK6 C8 N1 C2 121.810 3.00 +KK6 C7 N1 C2 121.810 3.00 +KK6 N2 C2 N1 117.534 1.50 +KK6 N2 C2 C1 121.063 1.50 +KK6 N1 C2 C1 121.403 1.50 +KK6 C9 N2 C2 117.032 1.50 +KK6 N2 C9 N3 126.069 1.50 +KK6 N2 C9 H21 116.897 1.50 +KK6 N3 C9 H21 117.034 1.50 +KK6 C9 N3 C3 115.079 1.50 +KK6 N3 C3 C1 121.520 1.50 +KK6 N3 C3 C5 118.944 1.50 +KK6 C1 C3 C5 119.536 1.50 +KK6 C2 C1 C3 119.236 1.59 +KK6 C2 C1 C4 121.358 3.00 +KK6 C3 C1 C4 119.406 1.50 +KK6 C3 C5 C10 120.407 1.50 +KK6 C3 C5 H22 119.544 1.50 +KK6 C10 C5 H22 120.048 1.50 +KK6 C5 C10 C6 120.159 1.50 +KK6 C5 C10 O2 125.430 1.50 +KK6 C6 C10 O2 114.410 1.50 +KK6 C10 O2 C15 117.034 1.50 +KK6 O2 C15 H23 109.437 1.50 +KK6 O2 C15 H24 109.437 1.50 +KK6 O2 C15 H25 109.437 1.50 +KK6 H23 C15 H24 109.501 1.55 +KK6 H23 C15 H25 109.501 1.55 +KK6 H24 C15 H25 109.501 1.55 +KK6 C4 C6 C10 120.154 1.50 +KK6 C4 C6 O1 125.450 1.50 +KK6 C10 C6 O1 114.396 1.50 +KK6 C1 C4 C6 120.339 1.50 +KK6 C1 C4 H26 119.763 1.50 +KK6 C6 C4 H26 119.898 1.50 +KK6 C6 O1 C13 117.034 1.50 +KK6 O1 C13 H27 109.437 1.50 +KK6 O1 C13 H28 109.437 1.50 +KK6 O1 C13 H29 109.437 1.50 +KK6 H27 C13 H28 109.501 1.55 +KK6 H27 C13 H29 109.501 1.55 +KK6 H28 C13 H29 109.501 1.55 loop_ _chem_comp_tor.comp_id @@ -325,49 +401,48 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KK6 sp2_sp2_8 O3 C17 N4 C16 0.000 5.0 2 -KK6 const_27 N5 C20 C22 C25 180.000 10.0 2 -KK6 const_21 C18 C19 C20 N5 0.000 10.0 2 -KK6 const_29 C20 C22 C25 C24 0.000 10.0 2 -KK6 const_33 C21 C24 C25 C22 0.000 10.0 2 -KK6 const_37 C19 C21 C24 C25 0.000 10.0 2 -KK6 const_41 C20 C19 C21 C24 0.000 10.0 2 -KK6 sp2_sp3_19 C20 C19 C18 N4 0.000 10.0 6 -KK6 sp2_sp3_16 C16 N4 C18 C19 180.000 10.0 6 -KK6 sp2_sp3_26 C17 N4 C16 C14 -90.000 10.0 6 -KK6 const_56 F1 C29 C30 C31 0.000 10.0 2 -KK6 const_74 C27 C28 C29 F1 180.000 10.0 2 -KK6 sp3_sp3_31 C12 C14 C16 N4 60.000 10.0 3 -KK6 sp3_sp3_38 C7 C11 C14 C16 -60.000 10.0 3 -KK6 sp3_sp3_3 C8 C12 C14 C16 -60.000 10.0 3 -KK6 sp3_sp3_19 C14 C11 C7 N1 60.000 10.0 3 -KK6 sp2_sp3_7 C8 N1 C7 C11 0.000 10.0 6 -KK6 sp3_sp3_10 C14 C12 C8 N1 -60.000 10.0 3 -KK6 sp2_sp3_1 C7 N1 C8 C12 0.000 10.0 6 -KK6 sp2_sp2_19 N2 C2 N1 C8 0.000 5.0 2 -KK6 const_46 N1 C2 N2 C9 180.000 10.0 2 -KK6 const_77 C3 C1 C2 N2 0.000 10.0 2 -KK6 const_47 N3 C9 N2 C2 0.000 10.0 2 -KK6 const_49 N2 C9 N3 C3 0.000 10.0 2 -KK6 other_tor_1 N6 C31 C30 C29 90.000 10.0 1 -KK6 const_58 C26 C23 C30 C31 180.000 10.0 2 -KK6 const_51 C1 C3 N3 C9 0.000 10.0 2 -KK6 const_sp2_sp2_1 C2 C1 C3 N3 0.000 5.0 2 -KK6 const_83 N3 C3 C5 C10 180.000 10.0 2 -KK6 const_sp2_sp2_7 C2 C1 C4 C6 180.000 5.0 2 -KK6 const_19 O2 C10 C5 C3 180.000 10.0 2 -KK6 sp2_sp2_23 C5 C10 O2 C15 180.000 5.0 2 -KK6 const_16 O2 C10 C6 O1 0.000 10.0 2 -KK6 sp3_sp3_51 H23 C15 O2 C10 -60.000 10.0 3 -KK6 const_10 C1 C4 C6 O1 180.000 10.0 2 -KK6 sp2_sp2_21 C4 C6 O1 C13 180.000 5.0 2 -KK6 sp3_sp3_47 H27 C13 O1 C6 -60.000 10.0 3 -KK6 const_61 C30 C23 C26 C27 0.000 10.0 2 -KK6 const_69 C26 C27 C28 C29 0.000 10.0 2 -KK6 const_65 C23 C26 C27 C28 0.000 10.0 2 -KK6 sp2_sp2_9 C23 C26 N5 C17 180.000 5.0 2 -KK6 sp2_sp2_4 O3 C17 N5 C26 0.000 5.0 2 -KK6 sp2_sp2_16 C22 C20 N5 C26 0.000 5.0 2 +KK6 sp2_sp2_1 O3 C17 N4 C16 0.000 5.0 1 +KK6 const_0 N5 C20 C22 C25 180.000 0.0 1 +KK6 const_1 C18 C19 C20 N5 0.000 0.0 1 +KK6 const_2 C20 C22 C25 C24 0.000 0.0 1 +KK6 const_3 C21 C24 C25 C22 0.000 0.0 1 +KK6 const_4 C19 C21 C24 C25 0.000 0.0 1 +KK6 const_5 C20 C19 C21 C24 0.000 0.0 1 +KK6 sp2_sp3_1 C20 C19 C18 N4 0.000 20.0 6 +KK6 sp2_sp3_2 C16 N4 C18 C19 180.000 20.0 6 +KK6 sp2_sp3_3 C17 N4 C16 C14 -90.000 20.0 6 +KK6 const_6 F1 C29 C30 C31 0.000 0.0 1 +KK6 const_7 C27 C28 C29 F1 180.000 0.0 1 +KK6 sp3_sp3_1 C12 C14 C16 N4 60.000 10.0 3 +KK6 sp3_sp3_2 C7 C11 C14 C16 -60.000 10.0 3 +KK6 sp3_sp3_3 C8 C12 C14 C16 -60.000 10.0 3 +KK6 sp3_sp3_4 C14 C11 C7 N1 60.000 10.0 3 +KK6 sp2_sp3_4 C8 N1 C7 C11 0.000 20.0 6 +KK6 sp3_sp3_5 C14 C12 C8 N1 -60.000 10.0 3 +KK6 sp2_sp3_5 C7 N1 C8 C12 0.000 20.0 6 +KK6 sp2_sp2_2 N2 C2 N1 C8 0.000 5.0 2 +KK6 const_8 N1 C2 N2 C9 180.000 0.0 1 +KK6 const_9 C3 C1 C2 N2 0.000 0.0 1 +KK6 const_10 N3 C9 N2 C2 0.000 0.0 1 +KK6 const_11 N2 C9 N3 C3 0.000 0.0 1 +KK6 const_12 C26 C23 C30 C31 180.000 0.0 1 +KK6 const_13 C1 C3 N3 C9 0.000 0.0 1 +KK6 const_14 C2 C1 C3 N3 0.000 0.0 1 +KK6 const_15 N3 C3 C5 C10 180.000 0.0 1 +KK6 const_16 C2 C1 C4 C6 180.000 0.0 1 +KK6 const_17 O2 C10 C5 C3 180.000 0.0 1 +KK6 sp2_sp2_3 C5 C10 O2 C15 180.000 5.0 2 +KK6 const_18 O2 C10 C6 O1 0.000 0.0 1 +KK6 sp2_sp3_6 H23 C15 O2 C10 -60.000 20.0 3 +KK6 const_19 C1 C4 C6 O1 180.000 0.0 1 +KK6 sp2_sp2_4 C4 C6 O1 C13 180.000 5.0 2 +KK6 sp2_sp3_7 H27 C13 O1 C6 -60.000 20.0 3 +KK6 const_20 C30 C23 C26 C27 0.000 0.0 1 +KK6 const_21 C26 C27 C28 C29 0.000 0.0 1 +KK6 const_22 C23 C26 C27 C28 0.000 0.0 1 +KK6 sp2_sp2_5 C23 C26 N5 C17 180.000 5.0 2 +KK6 sp2_sp2_6 O3 C17 N5 C26 0.000 5.0 1 +KK6 sp2_sp2_7 C22 C20 N5 C26 0.000 5.0 1 loop_ _chem_comp_chir.comp_id @@ -384,62 +459,110 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -KK6 plan-1 C1 0.020 -KK6 plan-1 C10 0.020 -KK6 plan-1 C2 0.020 -KK6 plan-1 C3 0.020 -KK6 plan-1 C4 0.020 -KK6 plan-1 C5 0.020 -KK6 plan-1 C6 0.020 -KK6 plan-1 C9 0.020 -KK6 plan-1 H21 0.020 -KK6 plan-1 H22 0.020 -KK6 plan-1 H26 0.020 -KK6 plan-1 N1 0.020 -KK6 plan-1 N2 0.020 -KK6 plan-1 N3 0.020 -KK6 plan-1 O1 0.020 -KK6 plan-1 O2 0.020 -KK6 plan-2 C18 0.020 -KK6 plan-2 C19 0.020 -KK6 plan-2 C20 0.020 -KK6 plan-2 C21 0.020 -KK6 plan-2 C22 0.020 -KK6 plan-2 C24 0.020 -KK6 plan-2 C25 0.020 -KK6 plan-2 H4 0.020 -KK6 plan-2 H5 0.020 -KK6 plan-2 H6 0.020 -KK6 plan-2 H7 0.020 -KK6 plan-2 N5 0.020 -KK6 plan-3 C23 0.020 -KK6 plan-3 C26 0.020 -KK6 plan-3 C27 0.020 -KK6 plan-3 C28 0.020 -KK6 plan-3 C29 0.020 -KK6 plan-3 C30 0.020 -KK6 plan-3 C31 0.020 -KK6 plan-3 F1 0.020 -KK6 plan-3 H1 0.020 -KK6 plan-3 H2 0.020 -KK6 plan-3 H3 0.020 -KK6 plan-3 N5 0.020 -KK6 plan-4 C17 0.020 -KK6 plan-4 C20 0.020 -KK6 plan-4 C26 0.020 -KK6 plan-4 N5 0.020 +KK6 plan-1 C18 0.020 +KK6 plan-1 C19 0.020 +KK6 plan-1 C20 0.020 +KK6 plan-1 C21 0.020 +KK6 plan-1 C22 0.020 +KK6 plan-1 C24 0.020 +KK6 plan-1 C25 0.020 +KK6 plan-1 H4 0.020 +KK6 plan-1 H5 0.020 +KK6 plan-1 H6 0.020 +KK6 plan-1 H7 0.020 +KK6 plan-1 N5 0.020 +KK6 plan-2 C23 0.020 +KK6 plan-2 C26 0.020 +KK6 plan-2 C27 0.020 +KK6 plan-2 C28 0.020 +KK6 plan-2 C29 0.020 +KK6 plan-2 C30 0.020 +KK6 plan-2 C31 0.020 +KK6 plan-2 F1 0.020 +KK6 plan-2 H1 0.020 +KK6 plan-2 H2 0.020 +KK6 plan-2 H3 0.020 +KK6 plan-2 N5 0.020 +KK6 plan-3 C1 0.020 +KK6 plan-3 C2 0.020 +KK6 plan-3 C3 0.020 +KK6 plan-3 C4 0.020 +KK6 plan-3 C5 0.020 +KK6 plan-3 C9 0.020 +KK6 plan-3 H21 0.020 +KK6 plan-3 N1 0.020 +KK6 plan-3 N2 0.020 +KK6 plan-3 N3 0.020 +KK6 plan-4 C1 0.020 +KK6 plan-4 C10 0.020 +KK6 plan-4 C2 0.020 +KK6 plan-4 C3 0.020 +KK6 plan-4 C4 0.020 +KK6 plan-4 C5 0.020 +KK6 plan-4 C6 0.020 +KK6 plan-4 H22 0.020 +KK6 plan-4 H26 0.020 +KK6 plan-4 N3 0.020 +KK6 plan-4 O1 0.020 +KK6 plan-4 O2 0.020 KK6 plan-5 C17 0.020 -KK6 plan-5 N4 0.020 -KK6 plan-5 N5 0.020 -KK6 plan-5 O3 0.020 -KK6 plan-6 C16 0.020 +KK6 plan-5 C20 0.020 +KK6 plan-5 C26 0.020 +KK6 plan-5 N5 0.020 KK6 plan-6 C17 0.020 -KK6 plan-6 C18 0.020 -KK6 plan-6 N4 0.020 -KK6 plan-7 C2 0.020 -KK6 plan-7 C7 0.020 -KK6 plan-7 C8 0.020 -KK6 plan-7 N1 0.020 +KK6 plan-6 N4 0.020 +KK6 plan-6 N5 0.020 +KK6 plan-6 O3 0.020 +KK6 plan-7 C16 0.020 +KK6 plan-7 C17 0.020 +KK6 plan-7 C18 0.020 +KK6 plan-7 N4 0.020 +KK6 plan-8 C2 0.020 +KK6 plan-8 C7 0.020 +KK6 plan-8 C8 0.020 +KK6 plan-8 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KK6 ring-1 N5 NO +KK6 ring-1 C17 NO +KK6 ring-1 C20 NO +KK6 ring-1 C19 NO +KK6 ring-1 C18 NO +KK6 ring-1 N4 NO +KK6 ring-2 C20 YES +KK6 ring-2 C22 YES +KK6 ring-2 C25 YES +KK6 ring-2 C24 YES +KK6 ring-2 C21 YES +KK6 ring-2 C19 YES +KK6 ring-3 C29 YES +KK6 ring-3 C30 YES +KK6 ring-3 C23 YES +KK6 ring-3 C28 YES +KK6 ring-3 C27 YES +KK6 ring-3 C26 YES +KK6 ring-4 C14 NO +KK6 ring-4 C11 NO +KK6 ring-4 C7 NO +KK6 ring-4 C12 NO +KK6 ring-4 C8 NO +KK6 ring-4 N1 NO +KK6 ring-5 C2 YES +KK6 ring-5 N2 YES +KK6 ring-5 C9 YES +KK6 ring-5 N3 YES +KK6 ring-5 C3 YES +KK6 ring-5 C1 YES +KK6 ring-6 C3 YES +KK6 ring-6 C1 YES +KK6 ring-6 C5 YES +KK6 ring-6 C10 YES +KK6 ring-6 C6 YES +KK6 ring-6 C4 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -447,19 +570,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -KK6 InChI InChI 1.03 InChI=1S/C31H29FN6O3/c1-40-28-14-24-26(15-29(28)41-2)34-19-35-30(24)36-11-9-20(10-12-36)17-37-18-21-5-3-4-6-27(21)38(31(37)39)23-7-8-25(32)22(13-23)16-33/h3-8,13-15,19-20H,9-12,17-18H2,1-2H3 -KK6 InChIKey InChI 1.03 STWRRCLLHUNQOS-UHFFFAOYSA-N -KK6 SMILES_CANONICAL CACTVS 3.385 COc1cc2ncnc(N3CCC(CC3)CN4Cc5ccccc5N(C4=O)c6ccc(F)c(c6)C#N)c2cc1OC -KK6 SMILES CACTVS 3.385 COc1cc2ncnc(N3CCC(CC3)CN4Cc5ccccc5N(C4=O)c6ccc(F)c(c6)C#N)c2cc1OC -KK6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 COc1cc2c(cc1OC)ncnc2N3CCC(CC3)CN4Cc5ccccc5N(C4=O)c6ccc(c(c6)C#N)F -KK6 SMILES "OpenEye OEToolkits" 2.0.7 COc1cc2c(cc1OC)ncnc2N3CCC(CC3)CN4Cc5ccccc5N(C4=O)c6ccc(c(c6)C#N)F +KK6 InChI InChI 1.03 "InChI=1S/C31H29FN6O3/c1-40-28-14-24-26(15-29(28)41-2)34-19-35-30(24)36-11-9-20(10-12-36)17-37-18-21-5-3-4-6-27(21)38(31(37)39)23-7-8-25(32)22(13-23)16-33/h3-8,13-15,19-20H,9-12,17-18H2,1-2H3" +KK6 InChIKey InChI 1.03 STWRRCLLHUNQOS-UHFFFAOYSA-N +KK6 SMILES_CANONICAL CACTVS 3.385 "COc1cc2ncnc(N3CCC(CC3)CN4Cc5ccccc5N(C4=O)c6ccc(F)c(c6)C#N)c2cc1OC" +KK6 SMILES CACTVS 3.385 "COc1cc2ncnc(N3CCC(CC3)CN4Cc5ccccc5N(C4=O)c6ccc(F)c(c6)C#N)c2cc1OC" +KK6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc2c(cc1OC)ncnc2N3CCC(CC3)CN4Cc5ccccc5N(C4=O)c6ccc(c(c6)C#N)F" +KK6 SMILES "OpenEye OEToolkits" 2.0.7 "COc1cc2c(cc1OC)ncnc2N3CCC(CC3)CN4Cc5ccccc5N(C4=O)c6ccc(c(c6)C#N)F" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KK6 acedrg 243 "dictionary generator" -KK6 acedrg_database 11 "data source" -KK6 rdkit 2017.03.2 "Chemoinformatics tool" -KK6 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KK6 acedrg 326 "dictionary generator" +KK6 acedrg_database 12 "data source" +KK6 rdkit 2023.03.3 "Chemoinformatics tool" +KK6 servalcat 0.4.120 'optimization tool' diff --git a/k/KKL.cif b/k/KKL.cif index 377bab7b0..298cb4c69 100644 --- a/k/KKL.cif +++ b/k/KKL.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,101 +7,143 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -KKL KKL 4-amino-N-[5-(4-ethynylphenyl)-1,3,4-oxadiazol-2-yl]benzamide NON-POLYMER 35 23 . -# +KKL KKL "4-amino-N-[5-(4-ethynylphenyl)-1,3,4-oxadiazol-2-yl]benzamide" NON-POLYMER 35 23 . + data_comp_KKL -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KKL C01 C CR16 0 245.338 228.124 207.996 -KKL C02 C CR16 0 245.985 227.539 206.924 -KKL C03 C CR6 0 247.381 227.435 206.904 -KKL C04 C CR16 0 248.103 227.937 207.993 -KKL C05 C CR16 0 247.449 228.523 209.062 -KKL C06 C CR6 0 246.059 228.623 209.079 -KKL C07 C C 0 245.354 229.252 210.227 -KKL C10 C CR5 0 245.951 229.746 212.540 -KKL C12 C CR5 0 246.138 230.409 214.590 -KKL C15 C CR6 0 246.191 230.287 216.041 -KKL C16 C CR16 0 245.516 231.205 216.855 -KKL C17 C CR16 0 245.569 231.085 218.234 -KKL C18 C CR6 0 246.296 230.051 218.835 -KKL C19 C CR16 0 246.969 229.137 218.016 -KKL C20 C CR16 0 246.919 229.251 216.637 -KKL C21 C CSP 0 246.350 229.929 220.270 -KKL C22 C CSP 0 246.436 229.833 221.440 -KKL N09 N NH1 0 245.784 228.898 211.473 -KKL N13 N NRD5 0 246.249 231.462 213.854 -KKL N14 N NRD5 0 246.128 231.039 212.507 -KKL N23 N NH2 0 248.028 226.853 205.839 -KKL O08 O O 0 244.437 230.038 210.045 -KKL O11 O O2 0 245.946 229.276 213.816 -KKL H1 H H 0 244.399 228.185 207.992 -KKL H2 H H 0 245.486 227.205 206.199 -KKL H3 H H 0 249.043 227.875 207.993 -KKL H4 H H 0 247.952 228.854 209.785 -KKL H6 H H 0 245.021 231.909 216.462 -KKL H7 H H 0 245.111 231.708 218.771 -KKL H8 H H 0 247.462 228.436 218.406 -KKL H9 H H 0 247.379 228.626 216.096 -KKL H10 H H 0 246.533 229.751 222.371 -KKL H11 H H 0 245.972 228.058 211.622 -KKL H16 H H 0 248.781 226.423 205.969 -KKL H17 H H 0 247.684 226.913 205.035 +KKL C01 C1 C CR16 0 -1.910 0.857 -3.654 +KKL C02 C2 C CR16 0 -2.821 1.014 -4.677 +KKL C03 C3 C CR6 0 -4.188 1.115 -4.410 +KKL C04 C4 C CR16 0 -4.602 1.056 -3.078 +KKL C05 C5 C CR16 0 -3.685 0.901 -2.059 +KKL C06 C6 C CR6 0 -2.316 0.816 -2.320 +KKL C07 C7 C C 0 -1.270 0.632 -1.260 +KKL C10 C8 C CR5 0 -0.816 0.505 1.205 +KKL C12 C9 C CR5 0 0.801 -0.065 2.510 +KKL C15 C10 C CR6 0 2.137 -0.537 2.883 +KKL C16 C11 C CR16 0 2.487 -0.661 4.232 +KKL C17 C12 C CR16 0 3.745 -1.104 4.593 +KKL C18 C13 C CR6 0 4.689 -1.434 3.624 +KKL C19 C14 C CR16 0 4.343 -1.310 2.281 +KKL C20 C15 C CR16 0 3.088 -0.868 1.911 +KKL C21 C16 C CSP 0 6.002 -1.896 4.005 +KKL C22 C17 C CSP 0 7.072 -2.271 4.316 +KKL N09 N1 N NH1 0 -1.591 0.779 0.081 +KKL N13 N2 N N20 0 -0.175 0.285 3.264 +KKL N14 N3 N N20 0 -1.253 0.667 2.427 +KKL N23 N4 N NH2 0 -5.107 1.268 -5.436 +KKL O08 O1 O O 0 -0.129 0.304 -1.549 +KKL O11 O2 O O 0 0.464 0.051 1.176 +KKL H1 H1 H H 0 -0.996 0.798 -3.868 +KKL H2 H2 H H 0 -2.522 1.052 -5.570 +KKL H3 H3 H H 0 -5.519 1.122 -2.876 +KKL H4 H4 H H 0 -3.998 0.866 -1.174 +KKL H6 H6 H H 0 1.861 -0.443 4.905 +KKL H7 H7 H H 0 3.965 -1.183 5.506 +KKL H8 H8 H H 0 4.973 -1.530 1.614 +KKL H9 H9 H H 0 2.875 -0.792 0.994 +KKL H10 H10 H H 0 7.930 -2.571 4.565 +KKL H11 H11 H H 0 -2.351 1.118 0.292 +KKL H16 H16 H H 0 -5.968 1.330 -5.256 +KKL H17 H17 H H 0 -4.836 1.303 -6.275 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KKL C01 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +KKL C02 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +KKL C03 C[6a](C[6a]C[6a]H)2(NHH){1|C<3>,2|H<1>} +KKL C04 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +KKL C05 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +KKL C06 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +KKL C07 C(C[6a]C[6a]2)(NC[5a]H)(O) +KKL C10 C[5a](N[5a]N[5a])(O[5a]C[5a])(NCH){1|C<3>} +KKL C12 C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>} +KKL C15 C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +KKL C16 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>,1|N<2>,1|O<2>} +KKL C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KKL C18 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +KKL C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KKL C20 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>,1|N<2>,1|O<2>} +KKL C21 C(C[6a]C[6a]2)(CH) +KKL C22 C(CC[6a])(H) +KKL N09 N(C[5a]N[5a]O[5a])(CC[6a]O)(H) +KKL N13 N[5a](C[5a]C[6a]O[5a])(N[5a]C[5a]){1|N<3>,2|C<3>} +KKL N14 N[5a](C[5a]O[5a]N)(N[5a]C[5a]){1|C<3>} +KKL N23 N(C[6a]C[6a]2)(H)2 +KKL O08 O(CC[6a]N) +KKL O11 O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>} +KKL H1 H(C[6a]C[6a]2) +KKL H2 H(C[6a]C[6a]2) +KKL H3 H(C[6a]C[6a]2) +KKL H4 H(C[6a]C[6a]2) +KKL H6 H(C[6a]C[6a]2) +KKL H7 H(C[6a]C[6a]2) +KKL H8 H(C[6a]C[6a]2) +KKL H9 H(C[6a]C[6a]2) +KKL H10 H(CC) +KKL H11 H(NC[5a]C) +KKL H16 H(NC[6a]H) +KKL H17 H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KKL C01 C02 DOUBLE y 1.379 0.0100 1.379 0.0100 -KKL C01 C06 SINGLE y 1.390 0.0100 1.390 0.0100 -KKL C02 C03 SINGLE y 1.396 0.0103 1.396 0.0103 -KKL C03 C04 DOUBLE y 1.396 0.0103 1.396 0.0103 -KKL C03 N23 SINGLE n 1.375 0.0178 1.375 0.0178 -KKL C04 C05 SINGLE y 1.379 0.0100 1.379 0.0100 -KKL C05 C06 DOUBLE y 1.390 0.0100 1.390 0.0100 -KKL C06 C07 SINGLE n 1.485 0.0100 1.485 0.0100 -KKL C07 N09 SINGLE n 1.360 0.0157 1.360 0.0157 -KKL C07 O08 DOUBLE n 1.221 0.0100 1.221 0.0100 -KKL C10 N09 SINGLE n 1.367 0.0190 1.367 0.0190 -KKL C10 N14 DOUBLE y 1.301 0.0200 1.301 0.0200 -KKL C10 O11 SINGLE y 1.360 0.0100 1.360 0.0100 -KKL C12 C15 SINGLE n 1.457 0.0100 1.457 0.0100 -KKL C12 N13 DOUBLE y 1.289 0.0100 1.289 0.0100 -KKL C12 O11 SINGLE y 1.386 0.0105 1.386 0.0105 -KKL C15 C16 DOUBLE y 1.397 0.0100 1.397 0.0100 -KKL C15 C20 SINGLE y 1.397 0.0100 1.397 0.0100 -KKL C16 C17 SINGLE y 1.382 0.0100 1.382 0.0100 -KKL C17 C18 DOUBLE y 1.396 0.0100 1.396 0.0100 -KKL C18 C19 SINGLE y 1.396 0.0100 1.396 0.0100 -KKL C18 C21 SINGLE n 1.441 0.0159 1.441 0.0159 -KKL C19 C20 DOUBLE y 1.382 0.0100 1.382 0.0100 -KKL C21 C22 TRIPLE n 1.177 0.0147 1.177 0.0147 -KKL N13 N14 SINGLE y 1.416 0.0100 1.416 0.0100 -KKL C01 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -KKL C02 H2 SINGLE n 1.082 0.0130 0.942 0.0198 -KKL C04 H3 SINGLE n 1.082 0.0130 0.942 0.0198 -KKL C05 H4 SINGLE n 1.082 0.0130 0.941 0.0168 -KKL C16 H6 SINGLE n 1.082 0.0130 0.946 0.0147 -KKL C17 H7 SINGLE n 1.082 0.0130 0.941 0.0168 -KKL C19 H8 SINGLE n 1.082 0.0130 0.941 0.0168 -KKL C20 H9 SINGLE n 1.082 0.0130 0.946 0.0147 -KKL C22 H10 SINGLE n 1.048 0.0100 0.940 0.0200 -KKL N09 H11 SINGLE n 1.016 0.0100 0.873 0.0200 -KKL N23 H16 SINGLE n 1.016 0.0100 0.877 0.0200 -KKL N23 H17 SINGLE n 1.016 0.0100 0.877 0.0200 +KKL C01 C02 DOUBLE y 1.379 0.0100 1.379 0.0100 +KKL C01 C06 SINGLE y 1.391 0.0100 1.391 0.0100 +KKL C02 C03 SINGLE y 1.397 0.0121 1.397 0.0121 +KKL C03 C04 DOUBLE y 1.397 0.0121 1.397 0.0121 +KKL C03 N23 SINGLE n 1.376 0.0200 1.376 0.0200 +KKL C04 C05 SINGLE y 1.379 0.0100 1.379 0.0100 +KKL C05 C06 DOUBLE y 1.391 0.0100 1.391 0.0100 +KKL C06 C07 SINGLE n 1.488 0.0100 1.488 0.0100 +KKL C07 N09 SINGLE n 1.367 0.0157 1.367 0.0157 +KKL C07 O08 DOUBLE n 1.220 0.0100 1.220 0.0100 +KKL C10 N09 SINGLE n 1.376 0.0200 1.376 0.0200 +KKL C10 N14 DOUBLE y 1.308 0.0187 1.308 0.0187 +KKL C10 O11 SINGLE y 1.359 0.0155 1.359 0.0155 +KKL C12 C15 SINGLE n 1.459 0.0100 1.459 0.0100 +KKL C12 N13 DOUBLE y 1.280 0.0100 1.280 0.0100 +KKL C12 O11 SINGLE y 1.379 0.0100 1.379 0.0100 +KKL C15 C16 DOUBLE y 1.397 0.0100 1.397 0.0100 +KKL C15 C20 SINGLE y 1.397 0.0100 1.397 0.0100 +KKL C16 C17 SINGLE y 1.381 0.0100 1.381 0.0100 +KKL C17 C18 DOUBLE y 1.393 0.0121 1.393 0.0121 +KKL C18 C19 SINGLE y 1.393 0.0121 1.393 0.0121 +KKL C18 C21 SINGLE n 1.443 0.0177 1.443 0.0177 +KKL C19 C20 DOUBLE y 1.381 0.0100 1.381 0.0100 +KKL C21 C22 TRIPLE n 1.175 0.0200 1.175 0.0200 +KKL N13 N14 SINGLE y 1.417 0.0100 1.417 0.0100 +KKL C01 H1 SINGLE n 1.085 0.0150 0.942 0.0169 +KKL C02 H2 SINGLE n 1.085 0.0150 0.942 0.0189 +KKL C04 H3 SINGLE n 1.085 0.0150 0.942 0.0189 +KKL C05 H4 SINGLE n 1.085 0.0150 0.942 0.0169 +KKL C16 H6 SINGLE n 1.085 0.0150 0.945 0.0187 +KKL C17 H7 SINGLE n 1.085 0.0150 0.943 0.0163 +KKL C19 H8 SINGLE n 1.085 0.0150 0.943 0.0163 +KKL C20 H9 SINGLE n 1.085 0.0150 0.945 0.0187 +KKL C22 H10 SINGLE n 1.044 0.0220 0.943 0.0200 +KKL N09 H11 SINGLE n 1.013 0.0120 0.863 0.0200 +KKL N23 H16 SINGLE n 1.013 0.0120 0.880 0.0200 +KKL N23 H17 SINGLE n 1.013 0.0120 0.880 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -110,62 +151,63 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KKL C02 C01 C06 120.761 1.50 -KKL C02 C01 H1 119.404 1.50 -KKL C06 C01 H1 119.835 1.50 -KKL C01 C02 C03 120.557 1.50 -KKL C01 C02 H2 120.009 1.50 -KKL C03 C02 H2 119.434 1.50 -KKL C02 C03 C04 118.424 1.50 -KKL C02 C03 N23 120.788 1.50 -KKL C04 C03 N23 120.788 1.50 -KKL C03 C04 C05 120.557 1.50 -KKL C03 C04 H3 119.434 1.50 -KKL C05 C04 H3 120.009 1.50 -KKL C04 C05 C06 120.761 1.50 -KKL C04 C05 H4 119.404 1.50 -KKL C06 C05 H4 119.835 1.50 -KKL C01 C06 C05 118.940 1.50 -KKL C01 C06 C07 120.530 2.14 -KKL C05 C06 C07 120.530 2.14 -KKL C06 C07 N09 116.259 1.50 -KKL C06 C07 O08 121.114 1.50 -KKL N09 C07 O08 122.627 1.50 -KKL N09 C10 N14 127.013 3.00 -KKL N09 C10 O11 121.302 1.55 -KKL N14 C10 O11 111.685 1.50 -KKL C15 C12 N13 129.267 1.50 -KKL C15 C12 O11 119.447 1.50 -KKL N13 C12 O11 111.286 1.50 -KKL C12 C15 C16 120.250 1.50 -KKL C12 C15 C20 120.250 1.50 -KKL C16 C15 C20 119.500 1.50 -KKL C15 C16 C17 120.305 1.50 -KKL C15 C16 H6 119.883 1.50 -KKL C17 C16 H6 119.812 1.50 -KKL C16 C17 C18 120.618 1.50 -KKL C16 C17 H7 119.548 1.50 -KKL C18 C17 H7 119.834 1.50 -KKL C17 C18 C19 118.655 1.50 -KKL C17 C18 C21 120.673 1.50 -KKL C19 C18 C21 120.673 1.50 -KKL C18 C19 C20 120.618 1.50 -KKL C18 C19 H8 119.834 1.50 -KKL C20 C19 H8 119.548 1.50 -KKL C15 C20 C19 120.305 1.50 -KKL C15 C20 H9 119.883 1.50 -KKL C19 C20 H9 119.812 1.50 -KKL C18 C21 C22 178.059 1.50 -KKL C21 C22 H10 178.126 3.00 -KKL C07 N09 C10 124.630 2.96 -KKL C07 N09 H11 118.536 1.72 -KKL C10 N09 H11 116.833 2.70 -KKL C12 N13 N14 106.813 1.50 -KKL C10 N14 N13 106.076 1.50 -KKL C03 N23 H16 119.811 2.73 -KKL C03 N23 H17 119.811 2.73 -KKL H16 N23 H17 120.379 3.00 -KKL C10 O11 C12 104.140 1.50 +KKL C02 C01 C06 120.750 1.50 +KKL C02 C01 H1 119.410 1.50 +KKL C06 C01 H1 119.840 1.50 +KKL C01 C02 C03 120.555 1.50 +KKL C01 C02 H2 119.989 1.50 +KKL C03 C02 H2 119.455 1.50 +KKL C02 C03 C04 118.432 1.50 +KKL C02 C03 N23 120.788 1.50 +KKL C04 C03 N23 120.788 1.50 +KKL C03 C04 C05 120.555 1.50 +KKL C03 C04 H3 119.455 1.50 +KKL C05 C04 H3 119.989 1.50 +KKL C04 C05 C06 120.750 1.50 +KKL C04 C05 H4 119.410 1.50 +KKL C06 C05 H4 119.840 1.50 +KKL C01 C06 C05 118.950 1.50 +KKL C01 C06 C07 120.525 3.00 +KKL C05 C06 C07 120.525 3.00 +KKL C06 C07 N09 116.602 2.51 +KKL C06 C07 O08 122.087 1.50 +KKL N09 C07 O08 121.311 2.42 +KKL N09 C10 N14 124.668 3.00 +KKL N09 C10 O11 122.431 3.00 +KKL N14 C10 O11 112.900 1.50 +KKL C15 C12 N13 129.332 1.50 +KKL C15 C12 O11 119.017 1.50 +KKL N13 C12 O11 111.651 1.50 +KKL C12 C15 C16 120.282 1.67 +KKL C12 C15 C20 120.282 1.67 +KKL C16 C15 C20 119.435 1.50 +KKL C15 C16 C17 120.301 1.50 +KKL C15 C16 H6 119.930 1.50 +KKL C17 C16 H6 119.770 1.50 +KKL C16 C17 C18 120.645 1.50 +KKL C16 C17 H7 119.579 1.50 +KKL C18 C17 H7 119.775 1.50 +KKL C17 C18 C19 118.665 1.50 +KKL C17 C18 C21 120.671 1.50 +KKL C19 C18 C21 120.671 1.50 +KKL C18 C19 C20 120.645 1.50 +KKL C18 C19 H8 119.775 1.50 +KKL C20 C19 H8 119.579 1.50 +KKL C15 C20 C19 120.301 1.50 +KKL C15 C20 H9 119.930 1.50 +KKL C19 C20 H9 119.770 1.50 +KKL C18 C21 C22 180.000 3.00 +KKL C21 C22 H10 180.000 3.00 +KKL C07 N09 C10 124.308 3.00 +KKL C07 N09 H11 119.096 3.00 +KKL C10 N09 H11 116.596 3.00 +KKL C12 N13 N14 106.974 1.50 +KKL C10 N14 N13 104.903 1.50 +KKL C03 N23 H16 119.681 3.00 +KKL C03 N23 H17 119.681 3.00 +KKL H16 N23 H17 120.637 3.00 +KKL C10 O11 C12 103.572 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -176,97 +218,121 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KKL const_sp2_sp2_1 C06 C01 C02 C03 0.000 5.0 2 -KKL const_49 C02 C01 C06 C07 180.000 10.0 2 -KKL const_32 C15 C16 C17 C18 0.000 10.0 2 -KKL const_37 C16 C17 C18 C21 180.000 10.0 2 -KKL const_42 C21 C18 C19 C20 180.000 10.0 2 -KKL other_tor_1 C22 C21 C18 C17 90.000 10.0 1 -KKL const_44 C18 C19 C20 C15 0.000 10.0 2 -KKL other_tor_3 C18 C21 C22 H10 180.000 10.0 1 -KKL const_23 C12 N13 N14 C10 0.000 10.0 2 -KKL const_sp2_sp2_6 C01 C02 C03 N23 180.000 5.0 2 -KKL sp2_sp2_1 C02 C03 N23 H16 180.000 5.0 2 -KKL const_11 N23 C03 C04 C05 180.000 10.0 2 -KKL const_13 C03 C04 C05 C06 0.000 10.0 2 -KKL const_18 C04 C05 C06 C07 180.000 10.0 2 -KKL sp2_sp2_5 C01 C06 C07 N09 180.000 5.0 2 -KKL sp2_sp2_11 O08 C07 N09 C10 0.000 5.0 2 -KKL sp2_sp2_13 N14 C10 N09 C07 180.000 5.0 2 -KKL const_22 N09 C10 N14 N13 180.000 10.0 2 -KKL const_53 N09 C10 O11 C12 180.000 10.0 2 -KKL const_25 C15 C12 N13 N14 180.000 10.0 2 -KKL const_27 C15 C12 O11 C10 180.000 10.0 2 -KKL sp2_sp2_17 N13 C12 C15 C16 180.000 5.0 2 -KKL const_30 C12 C15 C16 C17 180.000 10.0 2 -KKL const_56 C12 C15 C20 C19 180.000 10.0 2 +KKL const_0 C06 C01 C02 C03 0.000 0.0 1 +KKL const_1 C02 C01 C06 C07 180.000 0.0 1 +KKL const_2 C15 C16 C17 C18 0.000 0.0 1 +KKL const_3 C16 C17 C18 C21 180.000 0.0 1 +KKL const_4 C21 C18 C19 C20 180.000 0.0 1 +KKL const_5 C18 C19 C20 C15 0.000 0.0 1 +KKL const_6 C12 N13 N14 C10 0.000 0.0 1 +KKL const_7 C01 C02 C03 N23 180.000 0.0 1 +KKL sp2_sp2_1 C02 C03 N23 H16 180.000 5.0 2 +KKL const_8 N23 C03 C04 C05 180.000 0.0 1 +KKL const_9 C03 C04 C05 C06 0.000 0.0 1 +KKL const_10 C04 C05 C06 C07 180.000 0.0 1 +KKL sp2_sp2_2 C01 C06 C07 N09 180.000 5.0 2 +KKL sp2_sp2_3 O08 C07 N09 C10 0.000 5.0 2 +KKL sp2_sp2_4 N14 C10 N09 C07 180.000 5.0 2 +KKL const_11 N09 C10 N14 N13 180.000 0.0 1 +KKL const_12 N09 C10 O11 C12 180.000 0.0 1 +KKL const_13 C15 C12 N13 N14 180.000 0.0 1 +KKL const_14 C15 C12 O11 C10 180.000 0.0 1 +KKL sp2_sp2_5 N13 C12 C15 C16 180.000 5.0 2 +KKL const_15 C12 C15 C16 C17 180.000 0.0 1 +KKL const_16 C12 C15 C20 C19 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -KKL plan-1 C01 0.020 -KKL plan-1 C02 0.020 -KKL plan-1 C03 0.020 -KKL plan-1 C04 0.020 -KKL plan-1 C05 0.020 -KKL plan-1 C06 0.020 -KKL plan-1 C07 0.020 -KKL plan-1 H1 0.020 -KKL plan-1 H2 0.020 -KKL plan-1 H3 0.020 -KKL plan-1 H4 0.020 -KKL plan-1 N23 0.020 -KKL plan-2 C12 0.020 -KKL plan-2 C15 0.020 -KKL plan-2 C16 0.020 -KKL plan-2 C17 0.020 -KKL plan-2 C18 0.020 -KKL plan-2 C19 0.020 -KKL plan-2 C20 0.020 -KKL plan-2 C21 0.020 -KKL plan-2 H6 0.020 -KKL plan-2 H7 0.020 -KKL plan-2 H8 0.020 -KKL plan-2 H9 0.020 -KKL plan-3 C10 0.020 -KKL plan-3 C12 0.020 -KKL plan-3 C15 0.020 -KKL plan-3 N09 0.020 -KKL plan-3 N13 0.020 -KKL plan-3 N14 0.020 -KKL plan-3 O11 0.020 -KKL plan-4 C06 0.020 -KKL plan-4 C07 0.020 -KKL plan-4 N09 0.020 -KKL plan-4 O08 0.020 -KKL plan-5 C07 0.020 -KKL plan-5 C10 0.020 -KKL plan-5 H11 0.020 -KKL plan-5 N09 0.020 -KKL plan-6 C03 0.020 -KKL plan-6 H16 0.020 -KKL plan-6 H17 0.020 -KKL plan-6 N23 0.020 +KKL plan-1 C01 0.020 +KKL plan-1 C02 0.020 +KKL plan-1 C03 0.020 +KKL plan-1 C04 0.020 +KKL plan-1 C05 0.020 +KKL plan-1 C06 0.020 +KKL plan-1 C07 0.020 +KKL plan-1 H1 0.020 +KKL plan-1 H2 0.020 +KKL plan-1 H3 0.020 +KKL plan-1 H4 0.020 +KKL plan-1 N23 0.020 +KKL plan-2 C12 0.020 +KKL plan-2 C15 0.020 +KKL plan-2 C16 0.020 +KKL plan-2 C17 0.020 +KKL plan-2 C18 0.020 +KKL plan-2 C19 0.020 +KKL plan-2 C20 0.020 +KKL plan-2 C21 0.020 +KKL plan-2 H6 0.020 +KKL plan-2 H7 0.020 +KKL plan-2 H8 0.020 +KKL plan-2 H9 0.020 +KKL plan-3 C10 0.020 +KKL plan-3 C12 0.020 +KKL plan-3 C15 0.020 +KKL plan-3 N09 0.020 +KKL plan-3 N13 0.020 +KKL plan-3 N14 0.020 +KKL plan-3 O11 0.020 +KKL plan-4 C06 0.020 +KKL plan-4 C07 0.020 +KKL plan-4 N09 0.020 +KKL plan-4 O08 0.020 +KKL plan-5 C07 0.020 +KKL plan-5 C10 0.020 +KKL plan-5 H11 0.020 +KKL plan-5 N09 0.020 +KKL plan-6 C03 0.020 +KKL plan-6 H16 0.020 +KKL plan-6 H17 0.020 +KKL plan-6 N23 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KKL ring-1 C01 YES +KKL ring-1 C02 YES +KKL ring-1 C03 YES +KKL ring-1 C04 YES +KKL ring-1 C05 YES +KKL ring-1 C06 YES +KKL ring-2 C15 YES +KKL ring-2 C16 YES +KKL ring-2 C17 YES +KKL ring-2 C18 YES +KKL ring-2 C19 YES +KKL ring-2 C20 YES +KKL ring-3 C10 YES +KKL ring-3 C12 YES +KKL ring-3 N13 YES +KKL ring-3 N14 YES +KKL ring-3 O11 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -KKL SMILES ACDLabs 12.01 c1cc(ccc1C(Nc3nnc(c2ccc(cc2)C#C)o3)=O)N -KKL InChI InChI 1.03 InChI=1S/C17H12N4O2/c1-2-11-3-5-13(6-4-11)16-20-21-17(23-16)19-15(22)12-7-9-14(18)10-8-12/h1,3-10H,18H2,(H,19,21,22) -KKL InChIKey InChI 1.03 FIEDYLNUYGEAJG-UHFFFAOYSA-N -KKL SMILES_CANONICAL CACTVS 3.385 Nc1ccc(cc1)C(=O)Nc2oc(nn2)c3ccc(cc3)C#C -KKL SMILES CACTVS 3.385 Nc1ccc(cc1)C(=O)Nc2oc(nn2)c3ccc(cc3)C#C -KKL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C#Cc1ccc(cc1)c2nnc(o2)NC(=O)c3ccc(cc3)N -KKL SMILES "OpenEye OEToolkits" 2.0.7 C#Cc1ccc(cc1)c2nnc(o2)NC(=O)c3ccc(cc3)N +KKL SMILES ACDLabs 12.01 "c1cc(ccc1C(Nc3nnc(c2ccc(cc2)C#C)o3)=O)N" +KKL InChI InChI 1.03 "InChI=1S/C17H12N4O2/c1-2-11-3-5-13(6-4-11)16-20-21-17(23-16)19-15(22)12-7-9-14(18)10-8-12/h1,3-10H,18H2,(H,19,21,22)" +KKL InChIKey InChI 1.03 FIEDYLNUYGEAJG-UHFFFAOYSA-N +KKL SMILES_CANONICAL CACTVS 3.385 "Nc1ccc(cc1)C(=O)Nc2oc(nn2)c3ccc(cc3)C#C" +KKL SMILES CACTVS 3.385 "Nc1ccc(cc1)C(=O)Nc2oc(nn2)c3ccc(cc3)C#C" +KKL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C#Cc1ccc(cc1)c2nnc(o2)NC(=O)c3ccc(cc3)N" +KKL SMILES "OpenEye OEToolkits" 2.0.7 "C#Cc1ccc(cc1)c2nnc(o2)NC(=O)c3ccc(cc3)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KKL acedrg 243 "dictionary generator" -KKL acedrg_database 11 "data source" -KKL rdkit 2017.03.2 "Chemoinformatics tool" -KKL refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KKL acedrg 326 "dictionary generator" +KKL acedrg_database 12 "data source" +KKL rdkit 2023.03.3 "Chemoinformatics tool" +KKL servalcat 0.4.120 'optimization tool' diff --git a/k/KLY.cif b/k/KLY.cif index aaaa13813..6d076c4da 100644 --- a/k/KLY.cif +++ b/k/KLY.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,114 +7,163 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -KLY KLY 6-(2-{3-fluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine NON-POLYMER 42 22 . -# +KLY KLY "6-(2-{3-fluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine" NON-POLYMER 42 22 . + data_comp_KLY -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KLY C15 C CR6 0 123.727 248.611 356.851 -KLY C14 C CR16 0 124.559 248.378 357.945 -KLY C11 C CR6 0 121.843 247.765 358.129 -KLY C12 C CR16 0 122.695 247.543 359.206 -KLY C19 C CH2 0 125.138 250.072 353.295 -KLY C21 C CH3 0 123.074 250.424 352.004 -KLY N20 N NT1 0 124.283 249.620 352.187 -KLY C18 C CSP 0 124.655 249.586 354.589 -KLY C17 C CSP 0 124.258 249.163 355.631 -KLY C16 C CR16 0 122.366 248.298 356.958 -KLY C13 C CR6 0 124.032 247.854 359.090 -KLY F13 F F 0 124.855 247.631 360.151 -KLY C09 C CH2 0 120.373 247.434 358.228 -KLY C08 C CH2 0 119.506 248.636 358.639 -KLY C06 C CR6 0 118.045 248.285 358.758 -KLY C05 C CR16 0 117.381 248.276 359.980 -KLY C04 C CR6 0 116.031 247.944 360.037 -KLY C07 C CH3 0 115.290 247.929 361.351 -KLY C03 C CR16 0 115.379 247.628 358.855 -KLY C02 C CR6 0 116.100 247.652 357.647 -KLY N02 N NH2 0 115.509 247.354 356.487 -KLY N01 N NRD6 0 117.410 247.976 357.606 -KLY H1 H H 0 125.479 248.583 357.889 -KLY H2 H H 0 122.353 247.175 360.025 -KLY H3 H H 0 125.165 251.053 353.306 -KLY H4 H H 0 126.052 249.747 353.148 -KLY H5 H H 0 122.556 250.070 351.255 -KLY H6 H H 0 123.321 251.351 351.816 -KLY H7 H H 0 122.532 250.392 352.816 -KLY H8 H H 0 124.720 249.600 351.421 -KLY H10 H H 0 121.791 248.451 356.225 -KLY H11 H H 0 120.249 246.714 358.886 -KLY H12 H H 0 120.060 247.101 357.358 -KLY H13 H H 0 119.605 249.348 357.973 -KLY H14 H H 0 119.820 248.980 359.502 -KLY H15 H H 0 117.840 248.494 360.774 -KLY H16 H H 0 115.909 247.721 362.071 -KLY H17 H H 0 114.592 247.255 361.323 -KLY H18 H H 0 114.891 248.799 361.511 -KLY H19 H H 0 114.464 247.399 358.866 -KLY H20 H H 0 115.617 247.880 355.794 -KLY H21 H H 0 115.014 246.632 356.423 +KLY C15 C1 C CR6 0 2.723 -0.153 -0.779 +KLY C14 C2 C CR16 0 2.903 -0.544 -2.109 +KLY C11 C3 C CR6 0 0.364 0.240 -1.217 +KLY C12 C4 C CR16 0 0.565 -0.153 -2.542 +KLY C19 C5 C CH2 0 5.838 -0.078 1.888 +KLY C21 C6 C CH3 0 7.948 -1.089 0.923 +KLY N20 N1 N N31 0 7.167 0.111 1.265 +KLY C18 C7 C CSP 0 4.738 -0.125 0.917 +KLY C17 C8 C CSP 0 3.834 -0.146 0.146 +KLY C16 C9 C CR16 0 1.453 0.238 -0.345 +KLY C13 C10 C CR6 0 1.821 -0.533 -2.950 +KLY F13 F1 F F 0 1.998 -0.915 -4.243 +KLY C09 C11 C CH2 0 -1.005 0.666 -0.734 +KLY C08 C12 C CH2 0 -1.853 -0.509 -0.207 +KLY C06 C13 C CR6 0 -3.213 -0.071 0.288 +KLY C05 C14 C CR16 0 -4.323 -0.037 -0.536 +KLY C04 C15 C CR6 0 -5.558 0.373 -0.047 +KLY C07 C16 C CH3 0 -6.773 0.412 -0.934 +KLY C03 C17 C CR16 0 -5.639 0.738 1.283 +KLY C02 C18 C CR6 0 -4.473 0.687 2.090 +KLY N02 N2 N NH2 0 -4.488 1.031 3.389 +KLY N01 N3 N N20 0 -3.286 0.287 1.587 +KLY H1 H1 H H 0 3.751 -0.810 -2.420 +KLY H2 H2 H H 0 -0.162 -0.160 -3.156 +KLY H3 H3 H H 0 5.677 0.665 2.510 +KLY H4 H4 H H 0 5.835 -0.908 2.415 +KLY H5 H5 H H 0 8.784 -0.824 0.513 +KLY H6 H6 H H 0 7.448 -1.639 0.303 +KLY H7 H7 H H 0 8.136 -1.595 1.728 +KLY H8 H8 H H 0 7.117 0.624 0.553 +KLY H10 H10 H H 0 1.325 0.504 0.553 +KLY H11 H11 H H 0 -0.905 1.333 -0.018 +KLY H12 H12 H H 0 -1.489 1.102 -1.471 +KLY H13 H13 H H 0 -1.966 -1.171 -0.927 +KLY H14 H14 H H 0 -1.371 -0.945 0.532 +KLY H15 H15 H H 0 -4.241 -0.293 -1.440 +KLY H16 H16 H H 0 -6.506 0.588 -1.852 +KLY H17 H17 H H 0 -7.376 1.116 -0.637 +KLY H18 H18 H H 0 -7.234 -0.443 -0.892 +KLY H19 H19 H H 0 -6.459 1.020 1.650 +KLY H20 H20 H H 0 -3.753 0.990 3.864 +KLY H21 H21 H H 0 -5.232 1.299 3.768 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KLY C15 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|C<4>,1|F<1>} +KLY C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<3>,2|H<1>} +KLY C11 C[6a](C[6a]C[6a]H)2(CCHH){1|C<2>,1|C<3>,1|F<1>} +KLY C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<3>,2|H<1>} +KLY C19 C(NCH)(CC)(H)2 +KLY C21 C(NCH)(H)3 +KLY N20 N(CCHH)(CH3)(H) +KLY C18 C(CC[6a])(CHHN) +KLY C17 C(C[6a]C[6a]2)(CC) +KLY C16 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +KLY C13 C[6a](C[6a]C[6a]H)2(F){1|C<2>,1|C<3>,1|C<4>} +KLY F13 F(C[6a]C[6a]2) +KLY C09 C(C[6a]C[6a]2)(CC[6a]HH)(H)2 +KLY C08 C(C[6a]C[6a]N[6a])(CC[6a]HH)(H)2 +KLY C06 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,1|C<4>,1|N<3>} +KLY C05 C[6a](C[6a]C[6a]C)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +KLY C04 C[6a](C[6a]C[6a]H)2(CH3){1|C<4>,1|N<2>,1|N<3>} +KLY C07 C(C[6a]C[6a]2)(H)3 +KLY C03 C[6a](C[6a]C[6a]C)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>} +KLY C02 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHH){1|C<3>,2|C<4>} +KLY N02 N(C[6a]C[6a]N[6a])(H)2 +KLY N01 N[6a](C[6a]C[6a]C)(C[6a]C[6a]N){1|C<3>,2|H<1>} +KLY H1 H(C[6a]C[6a]2) +KLY H2 H(C[6a]C[6a]2) +KLY H3 H(CCHN) +KLY H4 H(CCHN) +KLY H5 H(CHHN) +KLY H6 H(CHHN) +KLY H7 H(CHHN) +KLY H8 H(NCC) +KLY H10 H(C[6a]C[6a]2) +KLY H11 H(CC[6a]CH) +KLY H12 H(CC[6a]CH) +KLY H13 H(CC[6a]CH) +KLY H14 H(CC[6a]CH) +KLY H15 H(C[6a]C[6a]2) +KLY H16 H(CC[6a]HH) +KLY H17 H(CC[6a]HH) +KLY H18 H(CC[6a]HH) +KLY H19 H(C[6a]C[6a]2) +KLY H20 H(NC[6a]H) +KLY H21 H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KLY C21 N20 SINGLE n 1.463 0.0141 1.463 0.0141 -KLY C19 N20 SINGLE n 1.469 0.0136 1.469 0.0136 -KLY C19 C18 SINGLE n 1.464 0.0133 1.464 0.0133 -KLY C18 C17 TRIPLE n 1.192 0.0100 1.192 0.0100 -KLY C15 C17 SINGLE n 1.440 0.0134 1.440 0.0134 -KLY C15 C16 DOUBLE y 1.396 0.0119 1.396 0.0119 -KLY C15 C14 SINGLE y 1.392 0.0107 1.392 0.0107 -KLY C11 C16 SINGLE y 1.385 0.0100 1.385 0.0100 -KLY C02 N02 SINGLE n 1.335 0.0166 1.335 0.0166 -KLY C08 C06 SINGLE n 1.507 0.0100 1.507 0.0100 -KLY C09 C08 SINGLE n 1.538 0.0110 1.538 0.0110 -KLY C02 N01 DOUBLE y 1.343 0.0133 1.343 0.0133 -KLY C06 N01 SINGLE y 1.347 0.0100 1.347 0.0100 -KLY C14 C13 DOUBLE y 1.361 0.0108 1.361 0.0108 -KLY C03 C02 SINGLE y 1.398 0.0169 1.398 0.0169 -KLY C06 C05 DOUBLE y 1.378 0.0181 1.378 0.0181 -KLY C11 C09 SINGLE n 1.510 0.0100 1.510 0.0100 -KLY C11 C12 DOUBLE y 1.385 0.0109 1.385 0.0109 -KLY C12 C13 SINGLE y 1.374 0.0100 1.374 0.0100 -KLY C13 F13 SINGLE n 1.361 0.0100 1.361 0.0100 -KLY C04 C03 DOUBLE y 1.383 0.0100 1.383 0.0100 -KLY C05 C04 SINGLE y 1.388 0.0100 1.388 0.0100 -KLY C04 C07 SINGLE n 1.509 0.0144 1.509 0.0144 -KLY C14 H1 SINGLE n 1.082 0.0130 0.944 0.0200 -KLY C12 H2 SINGLE n 1.082 0.0130 0.961 0.0200 -KLY C19 H3 SINGLE n 1.089 0.0100 0.981 0.0131 -KLY C19 H4 SINGLE n 1.089 0.0100 0.981 0.0131 -KLY C21 H5 SINGLE n 1.089 0.0100 0.977 0.0113 -KLY C21 H6 SINGLE n 1.089 0.0100 0.977 0.0113 -KLY C21 H7 SINGLE n 1.089 0.0100 0.977 0.0113 -KLY N20 H8 SINGLE n 1.036 0.0160 0.882 0.0200 -KLY C16 H10 SINGLE n 1.082 0.0130 0.944 0.0123 -KLY C09 H11 SINGLE n 1.089 0.0100 0.983 0.0181 -KLY C09 H12 SINGLE n 1.089 0.0100 0.983 0.0181 -KLY C08 H13 SINGLE n 1.089 0.0100 0.980 0.0175 -KLY C08 H14 SINGLE n 1.089 0.0100 0.980 0.0175 -KLY C05 H15 SINGLE n 1.082 0.0130 0.943 0.0168 -KLY C07 H16 SINGLE n 1.089 0.0100 0.971 0.0135 -KLY C07 H17 SINGLE n 1.089 0.0100 0.971 0.0135 -KLY C07 H18 SINGLE n 1.089 0.0100 0.971 0.0135 -KLY C03 H19 SINGLE n 1.082 0.0130 0.943 0.0168 -KLY N02 H20 SINGLE n 1.016 0.0100 0.877 0.0200 -KLY N02 H21 SINGLE n 1.016 0.0100 0.877 0.0200 +KLY C21 N20 SINGLE n 1.464 0.0154 1.464 0.0154 +KLY C19 N20 SINGLE n 1.469 0.0153 1.469 0.0153 +KLY C19 C18 SINGLE n 1.467 0.0100 1.467 0.0100 +KLY C18 C17 TRIPLE n 1.188 0.0100 1.188 0.0100 +KLY C15 C17 SINGLE n 1.446 0.0100 1.446 0.0100 +KLY C15 C16 DOUBLE y 1.397 0.0116 1.397 0.0116 +KLY C15 C14 SINGLE y 1.398 0.0129 1.398 0.0129 +KLY C11 C16 SINGLE y 1.389 0.0185 1.389 0.0185 +KLY C02 N02 SINGLE n 1.338 0.0159 1.338 0.0159 +KLY C08 C06 SINGLE n 1.507 0.0176 1.507 0.0176 +KLY C09 C08 SINGLE n 1.539 0.0149 1.539 0.0149 +KLY C02 N01 DOUBLE y 1.349 0.0108 1.349 0.0108 +KLY C06 N01 SINGLE y 1.348 0.0153 1.348 0.0153 +KLY C14 C13 DOUBLE y 1.372 0.0142 1.372 0.0142 +KLY C03 C02 SINGLE y 1.418 0.0100 1.418 0.0100 +KLY C06 C05 DOUBLE y 1.382 0.0102 1.382 0.0102 +KLY C11 C09 SINGLE n 1.510 0.0100 1.510 0.0100 +KLY C11 C12 DOUBLE y 1.394 0.0122 1.394 0.0122 +KLY C12 C13 SINGLE y 1.375 0.0100 1.375 0.0100 +KLY C13 F13 SINGLE n 1.360 0.0122 1.360 0.0122 +KLY C04 C03 DOUBLE y 1.381 0.0100 1.381 0.0100 +KLY C05 C04 SINGLE y 1.389 0.0100 1.389 0.0100 +KLY C04 C07 SINGLE n 1.503 0.0100 1.503 0.0100 +KLY C14 H1 SINGLE n 1.085 0.0150 0.942 0.0200 +KLY C12 H2 SINGLE n 1.085 0.0150 0.951 0.0200 +KLY C19 H3 SINGLE n 1.092 0.0100 0.982 0.0153 +KLY C19 H4 SINGLE n 1.092 0.0100 0.982 0.0153 +KLY C21 H5 SINGLE n 1.092 0.0100 0.968 0.0100 +KLY C21 H6 SINGLE n 1.092 0.0100 0.968 0.0100 +KLY C21 H7 SINGLE n 1.092 0.0100 0.968 0.0100 +KLY N20 H8 SINGLE n 1.018 0.0520 0.874 0.0200 +KLY C16 H10 SINGLE n 1.085 0.0150 0.945 0.0132 +KLY C09 H11 SINGLE n 1.092 0.0100 0.983 0.0164 +KLY C09 H12 SINGLE n 1.092 0.0100 0.983 0.0164 +KLY C08 H13 SINGLE n 1.092 0.0100 0.984 0.0161 +KLY C08 H14 SINGLE n 1.092 0.0100 0.984 0.0161 +KLY C05 H15 SINGLE n 1.085 0.0150 0.943 0.0200 +KLY C07 H16 SINGLE n 1.092 0.0100 0.972 0.0144 +KLY C07 H17 SINGLE n 1.092 0.0100 0.972 0.0144 +KLY C07 H18 SINGLE n 1.092 0.0100 0.972 0.0144 +KLY C03 H19 SINGLE n 1.085 0.0150 0.942 0.0153 +KLY N02 H20 SINGLE n 1.013 0.0120 0.875 0.0200 +KLY N02 H21 SINGLE n 1.013 0.0120 0.875 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -123,78 +171,79 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KLY C17 C15 C16 120.427 1.50 -KLY C17 C15 C14 120.427 1.50 -KLY C16 C15 C14 119.147 1.50 -KLY C15 C14 C13 119.879 1.50 -KLY C15 C14 H1 119.669 1.50 -KLY C13 C14 H1 120.452 1.50 -KLY C16 C11 C09 120.595 1.50 -KLY C16 C11 C12 118.456 1.50 -KLY C09 C11 C12 120.949 1.50 -KLY C11 C12 C13 119.189 1.50 -KLY C11 C12 H2 120.339 1.50 -KLY C13 C12 H2 120.472 1.50 -KLY N20 C19 C18 111.850 1.90 -KLY N20 C19 H3 109.140 1.50 -KLY N20 C19 H4 109.140 1.50 -KLY C18 C19 H3 109.370 1.50 -KLY C18 C19 H4 109.370 1.50 -KLY H3 C19 H4 107.977 1.50 -KLY N20 C21 H5 109.504 1.50 -KLY N20 C21 H6 109.504 1.50 -KLY N20 C21 H7 109.504 1.50 -KLY H5 C21 H6 109.279 1.79 -KLY H5 C21 H7 109.279 1.79 -KLY H6 C21 H7 109.279 1.79 -KLY C21 N20 C19 112.615 2.70 -KLY C21 N20 H8 108.144 3.00 -KLY C19 N20 H8 111.861 3.00 -KLY C19 C18 C17 180.000 3.00 -KLY C18 C17 C15 177.148 2.11 -KLY C15 C16 C11 120.978 1.50 -KLY C15 C16 H10 119.804 1.50 -KLY C11 C16 H10 119.218 1.50 -KLY C14 C13 C12 122.350 1.50 -KLY C14 C13 F13 118.825 1.50 -KLY C12 C13 F13 118.825 1.50 -KLY C08 C09 C11 113.312 1.99 -KLY C08 C09 H11 108.812 1.50 -KLY C08 C09 H12 108.812 1.50 -KLY C11 C09 H11 109.088 1.58 -KLY C11 C09 H12 109.088 1.58 -KLY H11 C09 H12 107.732 2.63 -KLY C06 C08 C09 112.491 1.83 -KLY C06 C08 H13 108.537 1.89 -KLY C06 C08 H14 108.537 1.89 -KLY C09 C08 H13 109.093 1.50 -KLY C09 C08 H14 109.093 1.50 -KLY H13 C08 H14 108.000 1.50 -KLY C08 C06 N01 116.278 1.50 -KLY C08 C06 C05 122.258 1.50 -KLY N01 C06 C05 121.464 1.50 -KLY C06 C05 C04 120.185 1.50 -KLY C06 C05 H15 120.325 1.50 -KLY C04 C05 H15 119.490 1.50 -KLY C03 C04 C05 118.497 1.50 -KLY C03 C04 C07 120.586 1.50 -KLY C05 C04 C07 120.917 1.50 -KLY C04 C07 H16 109.567 1.50 -KLY C04 C07 H17 109.567 1.50 -KLY C04 C07 H18 109.567 1.50 -KLY H16 C07 H17 109.348 1.50 -KLY H16 C07 H18 109.348 1.50 -KLY H17 C07 H18 109.348 1.50 -KLY C02 C03 C04 119.340 1.50 -KLY C02 C03 H19 120.642 1.50 -KLY C04 C03 H19 120.018 1.50 -KLY N02 C02 N01 117.161 1.55 -KLY N02 C02 C03 120.961 1.50 -KLY N01 C02 C03 121.879 1.50 -KLY C02 N02 H20 119.818 1.59 -KLY C02 N02 H21 119.818 1.59 -KLY H20 N02 H21 120.363 1.85 -KLY C02 N01 C06 118.635 1.50 +KLY C17 C15 C16 119.932 1.50 +KLY C17 C15 C14 120.661 1.67 +KLY C16 C15 C14 119.407 1.50 +KLY C15 C14 C13 118.868 1.50 +KLY C15 C14 H1 120.550 1.50 +KLY C13 C14 H1 120.582 1.50 +KLY C16 C11 C09 120.407 1.50 +KLY C16 C11 C12 118.776 1.50 +KLY C09 C11 C12 120.817 2.28 +KLY C11 C12 C13 119.356 1.50 +KLY C11 C12 H2 120.332 1.50 +KLY C13 C12 H2 120.312 1.50 +KLY N20 C19 C18 112.422 3.00 +KLY N20 C19 H3 109.059 1.56 +KLY N20 C19 H4 109.059 1.56 +KLY C18 C19 H3 109.212 1.50 +KLY C18 C19 H4 109.212 1.50 +KLY H3 C19 H4 108.247 1.97 +KLY N20 C21 H5 109.479 1.50 +KLY N20 C21 H6 109.479 1.50 +KLY N20 C21 H7 109.479 1.50 +KLY H5 C21 H6 109.325 3.00 +KLY H5 C21 H7 109.325 3.00 +KLY H6 C21 H7 109.325 3.00 +KLY C21 N20 C19 112.451 3.00 +KLY C21 N20 H8 109.524 3.00 +KLY C19 N20 H8 111.478 3.00 +KLY C19 C18 C17 180.000 3.00 +KLY C18 C17 C15 180.000 3.00 +KLY C15 C16 C11 120.656 1.50 +KLY C15 C16 H10 119.969 1.50 +KLY C11 C16 H10 119.375 1.50 +KLY C14 C13 C12 122.938 1.50 +KLY C14 C13 F13 118.531 1.50 +KLY C12 C13 F13 118.531 1.50 +KLY C08 C09 C11 111.967 2.51 +KLY C08 C09 H11 108.915 1.50 +KLY C08 C09 H12 108.915 1.50 +KLY C11 C09 H11 109.063 1.50 +KLY C11 C09 H12 109.063 1.50 +KLY H11 C09 H12 107.624 3.00 +KLY C06 C08 C09 112.462 2.67 +KLY C06 C08 H13 108.865 2.78 +KLY C06 C08 H14 108.865 2.78 +KLY C09 C08 H13 109.156 1.50 +KLY C09 C08 H14 109.156 1.50 +KLY H13 C08 H14 108.074 1.50 +KLY C08 C06 N01 116.427 2.16 +KLY C08 C06 C05 122.146 1.86 +KLY N01 C06 C05 121.426 1.50 +KLY C06 C05 C04 120.474 1.50 +KLY C06 C05 H15 119.759 1.50 +KLY C04 C05 H15 119.759 1.50 +KLY C03 C04 C05 118.133 1.50 +KLY C03 C04 C07 120.750 1.50 +KLY C05 C04 C07 121.117 1.50 +KLY C04 C07 H16 109.565 1.50 +KLY C04 C07 H17 109.565 1.50 +KLY C04 C07 H18 109.565 1.50 +KLY H16 C07 H17 109.334 1.91 +KLY H16 C07 H18 109.334 1.91 +KLY H17 C07 H18 109.334 1.91 +KLY C02 C03 C04 119.385 1.50 +KLY C02 C03 H19 120.269 1.50 +KLY C04 C03 H19 120.346 1.50 +KLY N02 C02 N01 116.414 1.50 +KLY N02 C02 C03 121.725 2.92 +KLY N01 C02 C03 121.861 1.50 +KLY C02 N02 H20 119.693 3.00 +KLY C02 N02 H21 119.693 3.00 +KLY H20 N02 H21 120.613 3.00 +KLY C02 N01 C06 118.729 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -205,28 +254,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KLY const_38 C13 C14 C15 C17 180.000 10.0 2 -KLY other_tor_2 C18 C17 C15 C16 90.000 10.0 1 -KLY const_19 C17 C15 C16 C11 180.000 10.0 2 -KLY sp3_sp3_16 C06 C08 C09 C11 180.000 10.0 3 -KLY sp2_sp3_2 N01 C06 C08 C09 -90.000 10.0 6 -KLY const_42 C04 C05 C06 C08 180.000 10.0 2 -KLY const_sp2_sp2_2 C08 C06 N01 C02 180.000 5.0 2 -KLY const_15 C07 C04 C05 C06 180.000 10.0 2 -KLY sp2_sp3_13 C03 C04 C07 H16 150.000 10.0 6 -KLY const_10 C02 C03 C04 C07 180.000 10.0 2 -KLY const_sp2_sp2_7 N02 C02 C03 C04 180.000 5.0 2 -KLY sp2_sp2_3 N01 C02 N02 H20 0.000 5.0 2 -KLY const_sp2_sp2_4 N02 C02 N01 C06 180.000 5.0 2 -KLY const_35 F13 C13 C14 C15 180.000 10.0 2 -KLY sp2_sp3_8 C16 C11 C09 C08 -90.000 10.0 6 -KLY const_27 C09 C11 C12 C13 180.000 10.0 2 -KLY const_23 C09 C11 C16 C15 180.000 10.0 2 -KLY const_30 C11 C12 C13 F13 180.000 10.0 2 -KLY sp3_sp3_8 C18 C19 N20 C21 -60.000 10.0 3 -KLY sp3_sp3_13 C17 C18 C19 N20 180.000 10.0 3 -KLY sp3_sp3_1 H5 C21 N20 C19 180.000 10.0 3 -KLY other_tor_1 C15 C17 C18 C19 180.000 10.0 1 +KLY const_0 C13 C14 C15 C17 180.000 0.0 1 +KLY const_1 C17 C15 C16 C11 180.000 0.0 1 +KLY sp3_sp3_1 C06 C08 C09 C11 180.000 10.0 3 +KLY sp2_sp3_1 N01 C06 C08 C09 -90.000 20.0 6 +KLY const_2 C04 C05 C06 C08 180.000 0.0 1 +KLY const_3 C08 C06 N01 C02 180.000 0.0 1 +KLY const_4 C07 C04 C05 C06 180.000 0.0 1 +KLY sp2_sp3_2 C03 C04 C07 H16 150.000 20.0 6 +KLY const_5 C02 C03 C04 C07 180.000 0.0 1 +KLY const_6 N02 C02 C03 C04 180.000 0.0 1 +KLY sp2_sp2_1 N01 C02 N02 H20 0.000 5.0 2 +KLY const_7 N02 C02 N01 C06 180.000 0.0 1 +KLY const_8 F13 C13 C14 C15 180.000 0.0 1 +KLY sp2_sp3_3 C16 C11 C09 C08 -90.000 20.0 6 +KLY const_9 C09 C11 C12 C13 180.000 0.0 1 +KLY const_10 C09 C11 C16 C15 180.000 0.0 1 +KLY const_11 C11 C12 C13 F13 180.000 0.0 1 +KLY sp3_sp3_2 C18 C19 N20 C21 -60.000 10.0 3 +KLY sp3_sp3_3 H5 C21 N20 C19 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -235,58 +282,79 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -KLY chir_1 N20 C19 C21 H8 both +KLY chir_1 N20 C19 C21 H8 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -KLY plan-1 C09 0.020 -KLY plan-1 C11 0.020 -KLY plan-1 C12 0.020 -KLY plan-1 C13 0.020 -KLY plan-1 C14 0.020 -KLY plan-1 C15 0.020 -KLY plan-1 C16 0.020 -KLY plan-1 C17 0.020 -KLY plan-1 F13 0.020 -KLY plan-1 H1 0.020 -KLY plan-1 H10 0.020 -KLY plan-1 H2 0.020 -KLY plan-2 C02 0.020 -KLY plan-2 C03 0.020 -KLY plan-2 C04 0.020 -KLY plan-2 C05 0.020 -KLY plan-2 C06 0.020 -KLY plan-2 C07 0.020 -KLY plan-2 C08 0.020 -KLY plan-2 H15 0.020 -KLY plan-2 H19 0.020 -KLY plan-2 N01 0.020 -KLY plan-2 N02 0.020 -KLY plan-3 C02 0.020 -KLY plan-3 H20 0.020 -KLY plan-3 H21 0.020 -KLY plan-3 N02 0.020 +KLY plan-1 C09 0.020 +KLY plan-1 C11 0.020 +KLY plan-1 C12 0.020 +KLY plan-1 C13 0.020 +KLY plan-1 C14 0.020 +KLY plan-1 C15 0.020 +KLY plan-1 C16 0.020 +KLY plan-1 C17 0.020 +KLY plan-1 F13 0.020 +KLY plan-1 H1 0.020 +KLY plan-1 H10 0.020 +KLY plan-1 H2 0.020 +KLY plan-2 C02 0.020 +KLY plan-2 C03 0.020 +KLY plan-2 C04 0.020 +KLY plan-2 C05 0.020 +KLY plan-2 C06 0.020 +KLY plan-2 C07 0.020 +KLY plan-2 C08 0.020 +KLY plan-2 H15 0.020 +KLY plan-2 H19 0.020 +KLY plan-2 N01 0.020 +KLY plan-2 N02 0.020 +KLY plan-3 C02 0.020 +KLY plan-3 H20 0.020 +KLY plan-3 H21 0.020 +KLY plan-3 N02 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KLY ring-1 C15 YES +KLY ring-1 C14 YES +KLY ring-1 C11 YES +KLY ring-1 C12 YES +KLY ring-1 C16 YES +KLY ring-1 C13 YES +KLY ring-2 C06 YES +KLY ring-2 C05 YES +KLY ring-2 C04 YES +KLY ring-2 C03 YES +KLY ring-2 C02 YES +KLY ring-2 N01 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -KLY SMILES ACDLabs 12.01 c2(cc(CCc1cc(C)cc(N)n1)cc(c2)F)C#CCNC -KLY InChI InChI 1.03 InChI=1S/C18H20FN3/c1-13-8-17(22-18(20)9-13)6-5-15-10-14(4-3-7-21-2)11-16(19)12-15/h8-12,21H,5-7H2,1-2H3,(H2,20,22) -KLY InChIKey InChI 1.03 YNFSNSWWKPMRND-UHFFFAOYSA-N -KLY SMILES_CANONICAL CACTVS 3.385 CNCC#Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1 -KLY SMILES CACTVS 3.385 CNCC#Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1 -KLY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)C#CCNC -KLY SMILES "OpenEye OEToolkits" 2.0.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)C#CCNC +KLY SMILES ACDLabs 12.01 "c2(cc(CCc1cc(C)cc(N)n1)cc(c2)F)C#CCNC" +KLY InChI InChI 1.03 "InChI=1S/C18H20FN3/c1-13-8-17(22-18(20)9-13)6-5-15-10-14(4-3-7-21-2)11-16(19)12-15/h8-12,21H,5-7H2,1-2H3,(H2,20,22)" +KLY InChIKey InChI 1.03 YNFSNSWWKPMRND-UHFFFAOYSA-N +KLY SMILES_CANONICAL CACTVS 3.385 "CNCC#Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1" +KLY SMILES CACTVS 3.385 "CNCC#Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1" +KLY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)C#CCNC" +KLY SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)C#CCNC" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KLY acedrg 243 "dictionary generator" -KLY acedrg_database 11 "data source" -KLY rdkit 2017.03.2 "Chemoinformatics tool" -KLY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KLY acedrg 326 "dictionary generator" +KLY acedrg_database 12 "data source" +KLY rdkit 2023.03.3 "Chemoinformatics tool" +KLY servalcat 0.4.120 'optimization tool' diff --git a/k/KM7.cif b/k/KM7.cif index 89207ffd0..0f62776f9 100644 --- a/k/KM7.cif +++ b/k/KM7.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,120 +7,172 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -KM7 KM7 6-(2-{3-[3-(dimethylamino)prop-1-yn-1-yl]-5-fluorophenyl}ethyl)-4-methylpyridin-2-amine NON-POLYMER 45 23 . -# +KM7 KM7 "6-(2-{3-[3-(dimethylamino)prop-1-yn-1-yl]-5-fluorophenyl}ethyl)-4-methylpyridin-2-amine" NON-POLYMER 45 23 . + data_comp_KM7 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KM7 C02 C CR6 0 116.212 243.949 357.763 -KM7 C03 C CR16 0 115.698 244.435 358.981 -KM7 C04 C CR6 0 116.464 245.306 359.740 -KM7 C05 C CR16 0 117.720 245.669 359.264 -KM7 C06 C CR6 0 118.180 245.162 358.054 -KM7 C07 C CH3 0 115.941 245.843 361.050 -KM7 C08 C CH2 0 119.533 245.525 357.497 -KM7 C09 C CH2 0 120.657 244.627 358.047 -KM7 C11 C CR6 0 122.061 244.892 357.545 -KM7 C12 C CR16 0 123.108 244.091 357.990 -KM7 C13 C CR6 0 124.390 244.324 357.540 -KM7 C14 C CR16 0 124.680 245.326 356.662 -KM7 C15 C CR6 0 123.653 246.147 356.198 -KM7 C16 C CR16 0 122.346 245.920 356.648 -KM7 C17 C CSP 0 123.928 247.213 355.269 -KM7 C18 C CSP 0 124.206 248.094 354.517 -KM7 C19 C CH2 0 124.593 249.179 353.611 -KM7 C21 C CH3 0 125.754 249.573 351.472 -KM7 C22 C CH3 0 127.010 248.683 353.358 -KM7 F13 F F 0 125.399 243.528 357.987 -KM7 N01 N NRD6 0 117.435 244.312 357.315 -KM7 N02 N NH2 0 115.503 243.106 357.002 -KM7 N20 N NT 0 125.694 248.788 352.712 -KM7 H1 H H 0 114.843 244.173 359.281 -KM7 H2 H H 0 118.255 246.261 359.766 -KM7 H3 H H 0 116.607 246.421 361.458 -KM7 H4 H H 0 115.746 245.105 361.650 -KM7 H5 H H 0 115.129 246.352 360.892 -KM7 H6 H H 0 119.725 246.458 357.726 -KM7 H7 H H 0 119.506 245.449 356.520 -KM7 H8 H H 0 120.428 243.692 357.848 -KM7 H9 H H 0 120.659 244.703 359.027 -KM7 H10 H H 0 122.937 243.376 358.609 -KM7 H11 H H 0 125.565 245.467 356.367 -KM7 H12 H H 0 121.651 246.474 356.335 -KM7 H13 H H 0 124.875 249.958 354.137 -KM7 H14 H H 0 123.817 249.442 353.071 -KM7 H15 H H 0 125.486 250.495 351.654 -KM7 H16 H H 0 125.144 249.185 350.815 -KM7 H17 H H 0 126.661 249.566 351.107 -KM7 H18 H H 0 126.906 248.670 354.329 -KM7 H19 H H 0 127.572 249.443 353.111 -KM7 H20 H H 0 127.444 247.855 353.072 -KM7 H21 H H 0 115.793 242.884 356.203 -KM7 H22 H H 0 114.747 242.777 357.303 +KM7 C02 C1 C CR6 0 116.596 243.031 358.779 +KM7 C03 C2 C CR16 0 115.777 244.154 359.064 +KM7 C04 C3 C CR6 0 116.193 245.412 358.673 +KM7 C05 C4 C CR16 0 117.407 245.518 358.005 +KM7 C06 C5 C CR6 0 118.174 244.396 357.749 +KM7 C07 C6 C CH3 0 115.350 246.626 358.956 +KM7 C08 C7 C CH2 0 119.501 244.472 357.028 +KM7 C09 C8 C CH2 0 120.688 244.709 357.982 +KM7 C11 C9 C CR6 0 122.017 244.804 357.265 +KM7 C12 C10 C CR16 0 122.799 243.667 357.056 +KM7 C13 C11 C CR6 0 124.002 243.786 356.401 +KM7 C14 C12 C CR16 0 124.479 244.984 355.937 +KM7 C15 C13 C CR6 0 123.710 246.134 356.137 +KM7 C16 C14 C CR16 0 122.484 246.034 356.801 +KM7 C17 C15 C CSP 0 124.170 247.421 355.665 +KM7 C18 C16 C CSP 0 124.531 248.484 355.276 +KM7 C19 C17 C CH2 0 124.947 249.806 354.793 +KM7 C21 C18 C CH3 0 125.234 250.798 352.500 +KM7 C22 C19 C CH3 0 127.099 249.535 353.538 +KM7 F13 F1 F F 0 124.751 242.667 356.206 +KM7 N01 N1 N N20 0 117.773 243.165 358.131 +KM7 N02 N2 N NH2 0 116.247 241.783 359.135 +KM7 N20 N3 N N30 0 125.627 249.748 353.478 +KM7 H1 H1 H H 0 114.959 244.042 359.518 +KM7 H2 H2 H H 0 117.713 246.366 357.727 +KM7 H3 H3 H H 0 115.921 247.406 359.062 +KM7 H4 H4 H H 0 114.841 246.491 359.775 +KM7 H5 H5 H H 0 114.736 246.774 358.218 +KM7 H6 H6 H H 0 119.468 245.202 356.368 +KM7 H7 H7 H H 0 119.646 243.630 356.539 +KM7 H8 H8 H H 0 120.723 243.975 358.636 +KM7 H9 H9 H H 0 120.531 245.539 358.486 +KM7 H10 H10 H H 0 122.503 242.817 357.364 +KM7 H11 H11 H H 0 125.307 245.031 355.492 +KM7 H12 H12 H H 0 121.960 246.808 356.938 +KM7 H13 H13 H H 0 124.155 250.380 354.725 +KM7 H14 H14 H H 0 125.550 250.215 355.451 +KM7 H15 H15 H H 0 125.557 251.669 352.802 +KM7 H16 H16 H H 0 124.262 250.826 352.417 +KM7 H17 H17 H H 0 125.620 250.597 351.625 +KM7 H18 H18 H H 0 127.300 248.789 354.134 +KM7 H19 H19 H H 0 127.535 250.341 353.876 +KM7 H20 H20 H H 0 127.442 249.331 352.647 +KM7 H21 H21 H H 0 116.773 241.107 358.946 +KM7 H22 H22 H H 0 115.493 241.637 359.558 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KM7 C02 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHH){1|C<3>,2|C<4>} +KM7 C03 C[6a](C[6a]C[6a]C)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>} +KM7 C04 C[6a](C[6a]C[6a]H)2(CH3){1|C<4>,1|N<2>,1|N<3>} +KM7 C05 C[6a](C[6a]C[6a]C)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +KM7 C06 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,1|C<4>,1|N<3>} +KM7 C07 C(C[6a]C[6a]2)(H)3 +KM7 C08 C(C[6a]C[6a]N[6a])(CC[6a]HH)(H)2 +KM7 C09 C(C[6a]C[6a]2)(CC[6a]HH)(H)2 +KM7 C11 C[6a](C[6a]C[6a]H)2(CCHH){1|C<2>,1|C<3>,1|F<1>} +KM7 C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<3>,2|H<1>} +KM7 C13 C[6a](C[6a]C[6a]H)2(F){1|C<2>,1|C<3>,1|C<4>} +KM7 C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<3>,2|H<1>} +KM7 C15 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|C<4>,1|F<1>} +KM7 C16 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +KM7 C17 C(C[6a]C[6a]2)(CC) +KM7 C18 C(CC[6a])(CHHN) +KM7 C19 C(NCC)(CC)(H)2 +KM7 C21 C(NCC)(H)3 +KM7 C22 C(NCC)(H)3 +KM7 F13 F(C[6a]C[6a]2) +KM7 N01 N[6a](C[6a]C[6a]C)(C[6a]C[6a]N){1|C<3>,2|H<1>} +KM7 N02 N(C[6a]C[6a]N[6a])(H)2 +KM7 N20 N(CCHH)(CH3)2 +KM7 H1 H(C[6a]C[6a]2) +KM7 H2 H(C[6a]C[6a]2) +KM7 H3 H(CC[6a]HH) +KM7 H4 H(CC[6a]HH) +KM7 H5 H(CC[6a]HH) +KM7 H6 H(CC[6a]CH) +KM7 H7 H(CC[6a]CH) +KM7 H8 H(CC[6a]CH) +KM7 H9 H(CC[6a]CH) +KM7 H10 H(C[6a]C[6a]2) +KM7 H11 H(C[6a]C[6a]2) +KM7 H12 H(C[6a]C[6a]2) +KM7 H13 H(CCHN) +KM7 H14 H(CCHN) +KM7 H15 H(CHHN) +KM7 H16 H(CHHN) +KM7 H17 H(CHHN) +KM7 H18 H(CHHN) +KM7 H19 H(CHHN) +KM7 H20 H(CHHN) +KM7 H21 H(NC[6a]H) +KM7 H22 H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KM7 C21 N20 SINGLE n 1.461 0.0113 1.461 0.0113 -KM7 C22 N20 SINGLE n 1.461 0.0113 1.461 0.0113 -KM7 C19 N20 SINGLE n 1.467 0.0139 1.467 0.0139 -KM7 C18 C19 SINGLE n 1.464 0.0133 1.464 0.0133 -KM7 C17 C18 TRIPLE n 1.192 0.0100 1.192 0.0100 -KM7 C15 C17 SINGLE n 1.440 0.0134 1.440 0.0134 -KM7 C15 C16 DOUBLE y 1.396 0.0119 1.396 0.0119 -KM7 C14 C15 SINGLE y 1.392 0.0107 1.392 0.0107 -KM7 C11 C16 SINGLE y 1.385 0.0100 1.385 0.0100 -KM7 C02 N02 SINGLE n 1.335 0.0166 1.335 0.0166 -KM7 C06 C08 SINGLE n 1.507 0.0100 1.507 0.0100 -KM7 C08 C09 SINGLE n 1.538 0.0110 1.538 0.0110 -KM7 C02 N01 DOUBLE y 1.343 0.0133 1.343 0.0133 -KM7 C06 N01 SINGLE y 1.347 0.0100 1.347 0.0100 -KM7 C13 C14 DOUBLE y 1.361 0.0108 1.361 0.0108 -KM7 C02 C03 SINGLE y 1.398 0.0169 1.398 0.0169 -KM7 C05 C06 DOUBLE y 1.378 0.0181 1.378 0.0181 -KM7 C09 C11 SINGLE n 1.510 0.0100 1.510 0.0100 -KM7 C11 C12 DOUBLE y 1.385 0.0109 1.385 0.0109 -KM7 C12 C13 SINGLE y 1.374 0.0100 1.374 0.0100 -KM7 C13 F13 SINGLE n 1.361 0.0100 1.361 0.0100 -KM7 C03 C04 DOUBLE y 1.383 0.0100 1.383 0.0100 -KM7 C04 C05 SINGLE y 1.388 0.0100 1.388 0.0100 -KM7 C04 C07 SINGLE n 1.509 0.0144 1.509 0.0144 -KM7 C03 H1 SINGLE n 1.082 0.0130 0.943 0.0168 -KM7 C05 H2 SINGLE n 1.082 0.0130 0.943 0.0168 -KM7 C07 H3 SINGLE n 1.089 0.0100 0.971 0.0135 -KM7 C07 H4 SINGLE n 1.089 0.0100 0.971 0.0135 -KM7 C07 H5 SINGLE n 1.089 0.0100 0.971 0.0135 -KM7 C08 H6 SINGLE n 1.089 0.0100 0.980 0.0175 -KM7 C08 H7 SINGLE n 1.089 0.0100 0.980 0.0175 -KM7 C09 H8 SINGLE n 1.089 0.0100 0.983 0.0181 -KM7 C09 H9 SINGLE n 1.089 0.0100 0.983 0.0181 -KM7 C12 H10 SINGLE n 1.082 0.0130 0.961 0.0200 -KM7 C14 H11 SINGLE n 1.082 0.0130 0.944 0.0200 -KM7 C16 H12 SINGLE n 1.082 0.0130 0.944 0.0123 -KM7 C19 H13 SINGLE n 1.089 0.0100 0.981 0.0131 -KM7 C19 H14 SINGLE n 1.089 0.0100 0.981 0.0131 -KM7 C21 H15 SINGLE n 1.089 0.0100 0.977 0.0113 -KM7 C21 H16 SINGLE n 1.089 0.0100 0.977 0.0113 -KM7 C21 H17 SINGLE n 1.089 0.0100 0.977 0.0113 -KM7 C22 H18 SINGLE n 1.089 0.0100 0.977 0.0113 -KM7 C22 H19 SINGLE n 1.089 0.0100 0.977 0.0113 -KM7 C22 H20 SINGLE n 1.089 0.0100 0.977 0.0113 -KM7 N02 H21 SINGLE n 1.016 0.0100 0.877 0.0200 -KM7 N02 H22 SINGLE n 1.016 0.0100 0.877 0.0200 +KM7 C21 N20 SINGLE n 1.461 0.0166 1.461 0.0166 +KM7 C22 N20 SINGLE n 1.461 0.0166 1.461 0.0166 +KM7 C19 N20 SINGLE n 1.469 0.0112 1.469 0.0112 +KM7 C18 C19 SINGLE n 1.467 0.0100 1.467 0.0100 +KM7 C17 C18 TRIPLE n 1.188 0.0100 1.188 0.0100 +KM7 C15 C17 SINGLE n 1.446 0.0100 1.446 0.0100 +KM7 C15 C16 DOUBLE y 1.397 0.0116 1.397 0.0116 +KM7 C14 C15 SINGLE y 1.398 0.0129 1.398 0.0129 +KM7 C11 C16 SINGLE y 1.389 0.0185 1.389 0.0185 +KM7 C02 N02 SINGLE n 1.338 0.0159 1.338 0.0159 +KM7 C06 C08 SINGLE n 1.507 0.0176 1.507 0.0176 +KM7 C08 C09 SINGLE n 1.539 0.0149 1.539 0.0149 +KM7 C02 N01 DOUBLE y 1.349 0.0108 1.349 0.0108 +KM7 C06 N01 SINGLE y 1.348 0.0153 1.348 0.0153 +KM7 C13 C14 DOUBLE y 1.372 0.0142 1.372 0.0142 +KM7 C02 C03 SINGLE y 1.418 0.0100 1.418 0.0100 +KM7 C05 C06 DOUBLE y 1.382 0.0102 1.382 0.0102 +KM7 C09 C11 SINGLE n 1.510 0.0100 1.510 0.0100 +KM7 C11 C12 DOUBLE y 1.394 0.0122 1.394 0.0122 +KM7 C12 C13 SINGLE y 1.375 0.0100 1.375 0.0100 +KM7 C13 F13 SINGLE n 1.360 0.0122 1.360 0.0122 +KM7 C03 C04 DOUBLE y 1.381 0.0100 1.381 0.0100 +KM7 C04 C05 SINGLE y 1.389 0.0100 1.389 0.0100 +KM7 C04 C07 SINGLE n 1.503 0.0100 1.503 0.0100 +KM7 C03 H1 SINGLE n 1.085 0.0150 0.942 0.0153 +KM7 C05 H2 SINGLE n 1.085 0.0150 0.943 0.0200 +KM7 C07 H3 SINGLE n 1.092 0.0100 0.972 0.0144 +KM7 C07 H4 SINGLE n 1.092 0.0100 0.972 0.0144 +KM7 C07 H5 SINGLE n 1.092 0.0100 0.972 0.0144 +KM7 C08 H6 SINGLE n 1.092 0.0100 0.984 0.0161 +KM7 C08 H7 SINGLE n 1.092 0.0100 0.984 0.0161 +KM7 C09 H8 SINGLE n 1.092 0.0100 0.983 0.0164 +KM7 C09 H9 SINGLE n 1.092 0.0100 0.983 0.0164 +KM7 C12 H10 SINGLE n 1.085 0.0150 0.951 0.0200 +KM7 C14 H11 SINGLE n 1.085 0.0150 0.942 0.0200 +KM7 C16 H12 SINGLE n 1.085 0.0150 0.945 0.0132 +KM7 C19 H13 SINGLE n 1.092 0.0100 0.980 0.0127 +KM7 C19 H14 SINGLE n 1.092 0.0100 0.980 0.0127 +KM7 C21 H15 SINGLE n 1.092 0.0100 0.974 0.0200 +KM7 C21 H16 SINGLE n 1.092 0.0100 0.974 0.0200 +KM7 C21 H17 SINGLE n 1.092 0.0100 0.974 0.0200 +KM7 C22 H18 SINGLE n 1.092 0.0100 0.974 0.0200 +KM7 C22 H19 SINGLE n 1.092 0.0100 0.974 0.0200 +KM7 C22 H20 SINGLE n 1.092 0.0100 0.974 0.0200 +KM7 N02 H21 SINGLE n 1.013 0.0120 0.875 0.0200 +KM7 N02 H22 SINGLE n 1.013 0.0120 0.875 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -129,84 +180,85 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KM7 N02 C02 N01 117.161 1.55 -KM7 N02 C02 C03 120.961 1.50 -KM7 N01 C02 C03 121.879 1.50 -KM7 C02 C03 C04 119.340 1.50 -KM7 C02 C03 H1 120.642 1.50 -KM7 C04 C03 H1 120.018 1.50 -KM7 C03 C04 C05 118.497 1.50 -KM7 C03 C04 C07 120.586 1.50 -KM7 C05 C04 C07 120.917 1.50 -KM7 C06 C05 C04 120.185 1.50 -KM7 C06 C05 H2 120.325 1.50 -KM7 C04 C05 H2 119.490 1.50 -KM7 C08 C06 N01 116.278 1.50 -KM7 C08 C06 C05 122.258 1.50 -KM7 N01 C06 C05 121.464 1.50 -KM7 C04 C07 H3 109.567 1.50 -KM7 C04 C07 H4 109.567 1.50 -KM7 C04 C07 H5 109.567 1.50 -KM7 H3 C07 H4 109.348 1.50 -KM7 H3 C07 H5 109.348 1.50 -KM7 H4 C07 H5 109.348 1.50 -KM7 C06 C08 C09 112.491 1.83 -KM7 C06 C08 H6 108.537 1.89 -KM7 C06 C08 H7 108.537 1.89 -KM7 C09 C08 H6 109.093 1.50 -KM7 C09 C08 H7 109.093 1.50 -KM7 H6 C08 H7 108.000 1.50 -KM7 C08 C09 C11 113.312 1.99 -KM7 C08 C09 H8 108.812 1.50 -KM7 C08 C09 H9 108.812 1.50 -KM7 C11 C09 H8 109.088 1.58 -KM7 C11 C09 H9 109.088 1.58 -KM7 H8 C09 H9 107.732 2.63 -KM7 C16 C11 C09 120.595 1.50 -KM7 C16 C11 C12 118.456 1.50 -KM7 C09 C11 C12 120.949 1.50 -KM7 C11 C12 C13 119.189 1.50 -KM7 C11 C12 H10 120.339 1.50 -KM7 C13 C12 H10 120.472 1.50 -KM7 C14 C13 C12 122.350 1.50 -KM7 C14 C13 F13 118.825 1.50 -KM7 C12 C13 F13 118.825 1.50 -KM7 C15 C14 C13 119.879 1.50 -KM7 C15 C14 H11 119.669 1.50 -KM7 C13 C14 H11 120.452 1.50 -KM7 C17 C15 C16 120.427 1.50 -KM7 C17 C15 C14 120.427 1.50 -KM7 C16 C15 C14 119.147 1.50 -KM7 C15 C16 C11 120.978 1.50 -KM7 C15 C16 H12 119.804 1.50 -KM7 C11 C16 H12 119.218 1.50 -KM7 C18 C17 C15 177.148 2.11 -KM7 C19 C18 C17 180.000 3.00 -KM7 N20 C19 C18 111.850 1.90 -KM7 N20 C19 H13 108.777 1.50 -KM7 N20 C19 H14 108.777 1.50 -KM7 C18 C19 H13 109.370 1.50 -KM7 C18 C19 H14 109.370 1.50 -KM7 H13 C19 H14 107.969 1.50 -KM7 N20 C21 H15 109.516 1.50 -KM7 N20 C21 H16 109.516 1.50 -KM7 N20 C21 H17 109.516 1.50 -KM7 H15 C21 H16 109.408 1.50 -KM7 H15 C21 H17 109.408 1.50 -KM7 H16 C21 H17 109.408 1.50 -KM7 N20 C22 H18 109.516 1.50 -KM7 N20 C22 H19 109.516 1.50 -KM7 N20 C22 H20 109.516 1.50 -KM7 H18 C22 H19 109.408 1.50 -KM7 H18 C22 H20 109.408 1.50 -KM7 H19 C22 H20 109.408 1.50 -KM7 C02 N01 C06 118.635 1.50 -KM7 C02 N02 H21 119.818 1.59 -KM7 C02 N02 H22 119.818 1.59 -KM7 H21 N02 H22 120.363 1.85 -KM7 C21 N20 C22 109.730 1.50 -KM7 C21 N20 C19 112.615 2.70 -KM7 C22 N20 C19 112.615 2.70 +KM7 N02 C02 N01 116.414 1.50 +KM7 N02 C02 C03 121.725 2.92 +KM7 N01 C02 C03 121.861 1.50 +KM7 C02 C03 C04 119.385 1.50 +KM7 C02 C03 H1 120.269 1.50 +KM7 C04 C03 H1 120.346 1.50 +KM7 C03 C04 C05 118.133 1.50 +KM7 C03 C04 C07 120.750 1.50 +KM7 C05 C04 C07 121.117 1.50 +KM7 C06 C05 C04 120.474 1.50 +KM7 C06 C05 H2 119.759 1.50 +KM7 C04 C05 H2 119.759 1.50 +KM7 C08 C06 N01 116.427 2.16 +KM7 C08 C06 C05 122.146 1.86 +KM7 N01 C06 C05 121.426 1.50 +KM7 C04 C07 H3 109.565 1.50 +KM7 C04 C07 H4 109.565 1.50 +KM7 C04 C07 H5 109.565 1.50 +KM7 H3 C07 H4 109.334 1.91 +KM7 H3 C07 H5 109.334 1.91 +KM7 H4 C07 H5 109.334 1.91 +KM7 C06 C08 C09 112.462 2.67 +KM7 C06 C08 H6 108.865 2.78 +KM7 C06 C08 H7 108.865 2.78 +KM7 C09 C08 H6 109.156 1.50 +KM7 C09 C08 H7 109.156 1.50 +KM7 H6 C08 H7 108.074 1.50 +KM7 C08 C09 C11 111.967 2.51 +KM7 C08 C09 H8 108.915 1.50 +KM7 C08 C09 H9 108.915 1.50 +KM7 C11 C09 H8 109.063 1.50 +KM7 C11 C09 H9 109.063 1.50 +KM7 H8 C09 H9 107.624 3.00 +KM7 C16 C11 C09 120.407 1.50 +KM7 C16 C11 C12 118.776 1.50 +KM7 C09 C11 C12 120.817 2.28 +KM7 C11 C12 C13 119.356 1.50 +KM7 C11 C12 H10 120.332 1.50 +KM7 C13 C12 H10 120.312 1.50 +KM7 C14 C13 C12 122.938 1.50 +KM7 C14 C13 F13 118.531 1.50 +KM7 C12 C13 F13 118.531 1.50 +KM7 C15 C14 C13 118.868 1.50 +KM7 C15 C14 H11 120.550 1.50 +KM7 C13 C14 H11 120.582 1.50 +KM7 C17 C15 C16 119.932 1.50 +KM7 C17 C15 C14 120.661 1.67 +KM7 C16 C15 C14 119.407 1.50 +KM7 C15 C16 C11 120.656 1.50 +KM7 C15 C16 H12 119.969 1.50 +KM7 C11 C16 H12 119.375 1.50 +KM7 C18 C17 C15 180.000 3.00 +KM7 C19 C18 C17 180.000 3.00 +KM7 N20 C19 C18 112.240 3.00 +KM7 N20 C19 H13 108.367 1.50 +KM7 N20 C19 H14 108.367 1.50 +KM7 C18 C19 H13 109.212 1.50 +KM7 C18 C19 H14 109.212 1.50 +KM7 H13 C19 H14 107.645 1.50 +KM7 N20 C21 H15 109.518 1.50 +KM7 N20 C21 H16 109.518 1.50 +KM7 N20 C21 H17 109.518 1.50 +KM7 H15 C21 H16 109.430 1.62 +KM7 H15 C21 H17 109.430 1.62 +KM7 H16 C21 H17 109.430 1.62 +KM7 N20 C22 H18 109.518 1.50 +KM7 N20 C22 H19 109.518 1.50 +KM7 N20 C22 H20 109.518 1.50 +KM7 H18 C22 H19 109.430 1.62 +KM7 H18 C22 H20 109.430 1.62 +KM7 H19 C22 H20 109.430 1.62 +KM7 C02 N01 C06 118.729 1.50 +KM7 C02 N02 H21 119.693 3.00 +KM7 C02 N02 H22 119.693 3.00 +KM7 H21 N02 H22 120.613 3.00 +KM7 C21 N20 C22 109.297 3.00 +KM7 C21 N20 C19 112.451 3.00 +KM7 C22 N20 C19 112.451 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -217,29 +269,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KM7 const_39 N02 C02 C03 C04 180.000 10.0 2 -KM7 const_sp2_sp2_2 N02 C02 N01 C06 180.000 5.0 2 -KM7 sp2_sp2_3 N01 C02 N02 H21 0.000 5.0 2 -KM7 const_31 F13 C13 C14 C15 180.000 10.0 2 -KM7 const_26 C13 C14 C15 C17 180.000 10.0 2 -KM7 const_23 C17 C15 C16 C11 180.000 10.0 2 -KM7 other_tor_2 C18 C17 C15 C16 90.000 10.0 1 -KM7 other_tor_1 C15 C17 C18 C19 180.000 10.0 1 -KM7 sp3_sp3_19 C17 C18 C19 N20 180.000 10.0 3 -KM7 sp3_sp3_14 C18 C19 N20 C21 -60.000 10.0 3 -KM7 sp3_sp3_2 H15 C21 N20 C22 -60.000 10.0 3 -KM7 sp3_sp3_7 H18 C22 N20 C21 180.000 10.0 3 -KM7 const_14 C02 C03 C04 C07 180.000 10.0 2 -KM7 const_11 C07 C04 C05 C06 180.000 10.0 2 -KM7 sp2_sp3_13 C03 C04 C07 H3 150.000 10.0 6 -KM7 const_sp2_sp2_6 C04 C05 C06 C08 180.000 5.0 2 -KM7 const_sp2_sp2_4 C08 C06 N01 C02 180.000 5.0 2 -KM7 sp2_sp3_2 N01 C06 C08 C09 -90.000 10.0 6 -KM7 sp3_sp3_22 C06 C08 C09 C11 180.000 10.0 3 -KM7 sp2_sp3_8 C16 C11 C09 C08 -90.000 10.0 6 -KM7 const_19 C09 C11 C16 C15 180.000 10.0 2 -KM7 const_43 C09 C11 C12 C13 180.000 10.0 2 -KM7 const_34 C11 C12 C13 F13 180.000 10.0 2 +KM7 const_0 N02 C02 C03 C04 180.000 0.0 1 +KM7 const_1 N02 C02 N01 C06 180.000 0.0 1 +KM7 sp2_sp2_1 N01 C02 N02 H21 0.000 5.0 2 +KM7 const_2 F13 C13 C14 C15 180.000 0.0 1 +KM7 const_3 C13 C14 C15 C17 180.000 0.0 1 +KM7 const_4 C17 C15 C16 C11 180.000 0.0 1 +KM7 sp3_sp3_1 C18 C19 N20 C21 -60.000 10.0 3 +KM7 sp3_sp3_2 H15 C21 N20 C22 -60.000 10.0 3 +KM7 sp3_sp3_3 H18 C22 N20 C21 180.000 10.0 3 +KM7 const_5 C02 C03 C04 C07 180.000 0.0 1 +KM7 const_6 C07 C04 C05 C06 180.000 0.0 1 +KM7 sp2_sp3_1 C03 C04 C07 H3 150.000 20.0 6 +KM7 const_7 C04 C05 C06 C08 180.000 0.0 1 +KM7 const_8 C08 C06 N01 C02 180.000 0.0 1 +KM7 sp2_sp3_2 N01 C06 C08 C09 -90.000 20.0 6 +KM7 sp3_sp3_4 C06 C08 C09 C11 180.000 10.0 3 +KM7 sp2_sp3_3 C16 C11 C09 C08 -90.000 20.0 6 +KM7 const_9 C09 C11 C16 C15 180.000 0.0 1 +KM7 const_10 C09 C11 C12 C13 180.000 0.0 1 +KM7 const_11 C11 C12 C13 F13 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -248,58 +298,79 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -KM7 chir_1 N20 C19 C21 C22 both +KM7 chir_1 N20 C19 C21 C22 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -KM7 plan-1 C02 0.020 -KM7 plan-1 C03 0.020 -KM7 plan-1 C04 0.020 -KM7 plan-1 C05 0.020 -KM7 plan-1 C06 0.020 -KM7 plan-1 C07 0.020 -KM7 plan-1 C08 0.020 -KM7 plan-1 H1 0.020 -KM7 plan-1 H2 0.020 -KM7 plan-1 N01 0.020 -KM7 plan-1 N02 0.020 -KM7 plan-2 C09 0.020 -KM7 plan-2 C11 0.020 -KM7 plan-2 C12 0.020 -KM7 plan-2 C13 0.020 -KM7 plan-2 C14 0.020 -KM7 plan-2 C15 0.020 -KM7 plan-2 C16 0.020 -KM7 plan-2 C17 0.020 -KM7 plan-2 F13 0.020 -KM7 plan-2 H10 0.020 -KM7 plan-2 H11 0.020 -KM7 plan-2 H12 0.020 -KM7 plan-3 C02 0.020 -KM7 plan-3 H21 0.020 -KM7 plan-3 H22 0.020 -KM7 plan-3 N02 0.020 +KM7 plan-1 C02 0.020 +KM7 plan-1 C03 0.020 +KM7 plan-1 C04 0.020 +KM7 plan-1 C05 0.020 +KM7 plan-1 C06 0.020 +KM7 plan-1 C07 0.020 +KM7 plan-1 C08 0.020 +KM7 plan-1 H1 0.020 +KM7 plan-1 H2 0.020 +KM7 plan-1 N01 0.020 +KM7 plan-1 N02 0.020 +KM7 plan-2 C09 0.020 +KM7 plan-2 C11 0.020 +KM7 plan-2 C12 0.020 +KM7 plan-2 C13 0.020 +KM7 plan-2 C14 0.020 +KM7 plan-2 C15 0.020 +KM7 plan-2 C16 0.020 +KM7 plan-2 C17 0.020 +KM7 plan-2 F13 0.020 +KM7 plan-2 H10 0.020 +KM7 plan-2 H11 0.020 +KM7 plan-2 H12 0.020 +KM7 plan-3 C02 0.020 +KM7 plan-3 H21 0.020 +KM7 plan-3 H22 0.020 +KM7 plan-3 N02 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KM7 ring-1 C02 YES +KM7 ring-1 C03 YES +KM7 ring-1 C04 YES +KM7 ring-1 C05 YES +KM7 ring-1 C06 YES +KM7 ring-1 N01 YES +KM7 ring-2 C11 YES +KM7 ring-2 C12 YES +KM7 ring-2 C13 YES +KM7 ring-2 C14 YES +KM7 ring-2 C15 YES +KM7 ring-2 C16 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -KM7 SMILES ACDLabs 12.01 c2(cc(C)cc(CCc1cc(F)cc(c1)C#CCN(C)C)n2)N -KM7 InChI InChI 1.03 InChI=1S/C19H22FN3/c1-14-9-18(22-19(21)10-14)7-6-16-11-15(12-17(20)13-16)5-4-8-23(2)3/h9-13H,6-8H2,1-3H3,(H2,21,22) -KM7 InChIKey InChI 1.03 YSCHBYRLJPUGBG-UHFFFAOYSA-N -KM7 SMILES_CANONICAL CACTVS 3.385 CN(C)CC#Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1 -KM7 SMILES CACTVS 3.385 CN(C)CC#Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1 -KM7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)C#CCN(C)C -KM7 SMILES "OpenEye OEToolkits" 2.0.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)C#CCN(C)C +KM7 SMILES ACDLabs 12.01 "c2(cc(C)cc(CCc1cc(F)cc(c1)C#CCN(C)C)n2)N" +KM7 InChI InChI 1.03 "InChI=1S/C19H22FN3/c1-14-9-18(22-19(21)10-14)7-6-16-11-15(12-17(20)13-16)5-4-8-23(2)3/h9-13H,6-8H2,1-3H3,(H2,21,22)" +KM7 InChIKey InChI 1.03 YSCHBYRLJPUGBG-UHFFFAOYSA-N +KM7 SMILES_CANONICAL CACTVS 3.385 "CN(C)CC#Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1" +KM7 SMILES CACTVS 3.385 "CN(C)CC#Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1" +KM7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)C#CCN(C)C" +KM7 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)C#CCN(C)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KM7 acedrg 243 "dictionary generator" -KM7 acedrg_database 11 "data source" -KM7 rdkit 2017.03.2 "Chemoinformatics tool" -KM7 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KM7 acedrg 326 "dictionary generator" +KM7 acedrg_database 12 "data source" +KM7 rdkit 2023.03.3 "Chemoinformatics tool" +KM7 servalcat 0.4.120 'optimization tool' diff --git a/k/KMN.cif b/k/KMN.cif index 689ac7303..782dc88b2 100644 --- a/k/KMN.cif +++ b/k/KMN.cif @@ -7,157 +7,226 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -KMN KMN 2-[[4-(diethylamino)piperidin-1-yl]methyl]-6-ethynyl-4-(3-phenoxyprop-1-ynyl)phenol NON-POLYMER 63 31 . +KMN KMN "2-[[4-(diethylamino)piperidin-1-yl]methyl]-6-ethynyl-4-(3-phenoxyprop-1-ynyl)phenol" NON-POLYMER 63 31 . data_comp_KMN loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KMN C C CSP 0 125.631 102.620 -40.399 -KMN O O O2 0 124.634 100.244 -49.334 -KMN C01 C CR6 0 124.495 102.697 -45.118 -KMN C1 C CR6 0 123.489 104.740 -44.256 -KMN N1 N NT 0 123.511 107.226 -44.337 -KMN O1 O OH1 0 123.708 105.250 -41.917 -KMN C02 C CR16 0 124.959 102.387 -43.842 -KMN C2 C CH2 0 122.699 106.008 -44.472 -KMN N2 N NT 0 125.196 111.167 -44.974 -KMN C03 C CH2 0 122.680 108.392 -44.034 -KMN C3 C CR16 0 123.763 103.876 -45.309 -KMN C04 C CSP 0 124.767 101.816 -46.224 -KMN C4 C CR6 0 124.700 103.235 -42.768 -KMN C05 C CSP 0 125.094 101.145 -47.159 -KMN C06 C CH2 0 125.594 100.334 -48.274 -KMN C07 C CR6 0 124.205 101.406 -49.925 -KMN C7 C CR6 0 123.966 104.409 -42.977 -KMN C08 C CR16 0 122.846 101.704 -49.901 -KMN C8 C CH2 0 123.529 109.636 -43.808 -KMN C09 C CR16 0 122.392 102.874 -50.495 -KMN C10 C CH1 0 124.400 109.918 -45.028 -KMN C11 C CH2 0 124.426 112.374 -45.338 -KMN C12 C CH3 0 124.368 112.632 -46.820 -KMN C13 C CH2 0 126.034 111.319 -43.766 -KMN C14 C CH3 0 127.310 112.080 -44.005 -KMN C15 C CH2 0 125.220 108.678 -45.365 -KMN C16 C CH2 0 124.310 107.469 -45.539 -KMN C17 C CR16 0 123.275 103.739 -51.110 -KMN C18 C CR16 0 124.621 103.439 -51.134 -KMN C19 C CR16 0 125.097 102.274 -50.548 -KMN C20 C CSP 0 125.186 102.903 -41.451 -KMN H H H 0 126.027 102.386 -39.575 -KMN H1 H H 0 122.976 105.170 -41.472 -KMN H02 H H 0 125.455 101.593 -43.705 -KMN H21C H H 0 121.966 106.032 -43.818 -KMN H22C H H 0 122.295 105.988 -45.367 -KMN H031 H H 0 122.065 108.549 -44.771 -KMN H032 H H 0 122.154 108.217 -43.234 -KMN H3 H H 0 123.446 104.092 -46.172 -KMN H061 H H 0 126.423 100.727 -48.614 -KMN H062 H H 0 125.799 99.433 -47.947 -KMN H08 H H 0 122.240 101.117 -49.482 -KMN H81C H H 0 124.097 109.501 -43.018 -KMN H82C H H 0 122.945 110.407 -43.637 -KMN H09 H H 0 121.471 103.077 -50.477 -KMN H10 H H 0 123.777 110.042 -45.785 -KMN H111 H H 0 124.830 113.160 -44.897 -KMN H112 H H 0 123.504 112.280 -44.994 -KMN H121 H H 0 123.961 113.498 -46.983 -KMN H122 H H 0 123.838 111.941 -47.249 -KMN H123 H H 0 125.267 112.623 -47.186 -KMN H131 H H 0 126.261 110.427 -43.412 -KMN H132 H H 0 125.507 111.788 -43.074 -KMN H141 H H 0 127.890 111.992 -43.231 -KMN H142 H H 0 127.106 113.018 -44.150 -KMN H143 H H 0 127.759 111.723 -44.788 -KMN H151 H H 0 125.864 108.502 -44.646 -KMN H152 H H 0 125.722 108.834 -46.194 -KMN H161 H H 0 123.716 107.621 -46.295 -KMN H162 H H 0 124.853 106.687 -45.735 -KMN H17 H H 0 122.959 104.533 -51.512 -KMN H18 H H 0 125.226 104.028 -51.554 -KMN H19 H H 0 126.018 102.075 -50.565 +KMN C C C CSP 0 126.078 102.809 -40.400 +KMN O O O O 0 124.258 100.426 -49.207 +KMN C01 C01 C CR6 0 124.700 102.704 -45.043 +KMN C1 C1 C CR6 0 123.630 104.712 -44.207 +KMN N1 N1 N N30 0 123.487 107.216 -44.319 +KMN O1 O1 O OH1 0 123.907 105.357 -41.954 +KMN C02 C02 C CR16 0 125.246 102.473 -43.785 +KMN C2 C2 C CH2 0 122.757 105.929 -44.425 +KMN N2 N2 N N30 0 125.081 111.307 -44.896 +KMN C03 C03 C CH2 0 122.586 108.338 -43.991 +KMN C3 C3 C CR16 0 123.895 103.827 -45.240 +KMN C04 C04 C CSP 0 124.960 101.800 -46.141 +KMN C4 C4 C CR6 0 125.005 103.335 -42.727 +KMN C05 C05 C CSP 0 125.151 101.094 -47.091 +KMN C06 C06 C CH2 0 125.357 100.273 -48.290 +KMN C07 C07 C CR6 0 124.082 101.568 -49.968 +KMN C7 C7 C CR6 0 124.191 104.460 -42.948 +KMN C08 C08 C CR16 0 122.918 101.487 -50.718 +KMN C8 C8 C CH2 0 123.370 109.654 -43.755 +KMN C09 C09 C CR16 0 122.557 102.531 -51.552 +KMN C10 C10 C CH1 0 124.282 110.002 -44.952 +KMN C11 C11 C CH2 0 124.377 112.515 -45.428 +KMN C12 C12 C CH3 0 124.828 112.914 -46.817 +KMN C13 C13 C CH2 0 126.021 111.537 -43.749 +KMN C14 C14 C CH3 0 127.484 111.504 -44.135 +KMN C15 C15 C CH2 0 125.150 108.788 -45.341 +KMN C16 C16 C CH2 0 124.295 107.506 -45.521 +KMN C17 C17 C CR16 0 123.343 103.652 -51.653 +KMN C18 C18 C CR16 0 124.499 103.738 -50.918 +KMN C19 C19 C CR16 0 124.882 102.707 -50.076 +KMN C20 C20 C CSP 0 125.596 103.045 -41.446 +KMN H H H H 0 126.465 102.620 -39.561 +KMN H1 H1 H H 0 124.254 105.194 -41.189 +KMN H02 H02 H H 0 125.793 101.714 -43.645 +KMN H21C H21C H H 0 122.028 105.907 -43.766 +KMN H22C H22C H H 0 122.321 105.871 -45.306 +KMN H031 H031 H H 0 122.085 108.128 -43.180 +KMN H032 H032 H H 0 121.942 108.471 -44.714 +KMN H3 H3 H H 0 123.522 103.991 -46.092 +KMN H061 H061 H H 0 126.194 100.533 -48.725 +KMN H062 H062 H H 0 125.431 99.333 -48.027 +KMN H08 H08 H H 0 122.369 100.720 -50.654 +KMN H81C H81C H H 0 123.920 109.559 -42.938 +KMN H82C H82C H H 0 122.732 110.395 -43.607 +KMN H09 H09 H H 0 121.761 102.469 -52.056 +KMN H10 H10 H H 0 123.674 110.116 -45.707 +KMN H111 H111 H H 0 124.523 113.275 -44.830 +KMN H112 H112 H H 0 123.411 112.351 -45.449 +KMN H121 H121 H H 0 124.316 113.689 -47.117 +KMN H122 H122 H H 0 124.683 112.171 -47.433 +KMN H123 H123 H H 0 125.778 113.140 -46.800 +KMN H131 H131 H H 0 125.876 110.857 -43.065 +KMN H132 H132 H H 0 125.831 112.403 -43.334 +KMN H141 H141 H H 0 128.032 111.699 -43.351 +KMN H142 H142 H H 0 127.656 112.171 -44.826 +KMN H143 H143 H H 0 127.710 110.617 -44.476 +KMN H151 H151 H H 0 125.830 108.631 -44.639 +KMN H152 H152 H H 0 125.625 108.986 -46.185 +KMN H161 H161 H H 0 123.710 107.615 -46.297 +KMN H162 H162 H H 0 124.893 106.758 -45.702 +KMN H17 H17 H H 0 123.091 104.359 -52.225 +KMN H18 H18 H H 0 125.042 104.507 -50.985 +KMN H19 H19 H H 0 125.680 102.783 -49.577 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KMN C C(CC[6a])(H) +KMN O O(C[6a]C[6a]2)(CCHH) +KMN C01 C[6a](C[6a]C[6a]H)2(CC){1|C<2>,1|C<3>,1|C<4>} +KMN C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN[6]HH){1|C<3>,2|C<2>} +KMN N1 N[6](C[6]C[6]HH)2(CC[6a]HH){1|C<4>,4|H<1>} +KMN O1 O(C[6a]C[6a]2)(H) +KMN C02 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|O<2>} +KMN C2 C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +KMN N2 N(C[6]C[6]2H)(CCHH)2 +KMN C03 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +KMN C3 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|O<2>} +KMN C04 C(C[6a]C[6a]2)(CC) +KMN C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC){1|C<2>,1|C<3>,1|C<4>} +KMN C05 C(CC[6a])(CHHO) +KMN C06 C(OC[6a])(CC)(H)2 +KMN C07 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +KMN C7 C[6a](C[6a]C[6a]C)2(OH){1|C<3>,2|H<1>} +KMN C08 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +KMN C8 C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +KMN C09 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +KMN C10 C[6](C[6]C[6]HH)2(NCC)(H){1|N<3>,4|H<1>} +KMN C11 C(NC[6]C)(CH3)(H)2 +KMN C12 C(CHHN)(H)3 +KMN C13 C(NC[6]C)(CH3)(H)2 +KMN C14 C(CHHN)(H)3 +KMN C15 C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +KMN C16 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +KMN C17 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +KMN C18 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +KMN C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +KMN C20 C(C[6a]C[6a]2)(CH) +KMN H H(CC) +KMN H1 H(OC[6a]) +KMN H02 H(C[6a]C[6a]2) +KMN H21C H(CC[6a]N[6]H) +KMN H22C H(CC[6a]N[6]H) +KMN H031 H(C[6]C[6]N[6]H) +KMN H032 H(C[6]C[6]N[6]H) +KMN H3 H(C[6a]C[6a]2) +KMN H061 H(CCHO) +KMN H062 H(CCHO) +KMN H08 H(C[6a]C[6a]2) +KMN H81C H(C[6]C[6]2H) +KMN H82C H(C[6]C[6]2H) +KMN H09 H(C[6a]C[6a]2) +KMN H10 H(C[6]C[6]2N) +KMN H111 H(CCHN) +KMN H112 H(CCHN) +KMN H121 H(CCHH) +KMN H122 H(CCHH) +KMN H123 H(CCHH) +KMN H131 H(CCHN) +KMN H132 H(CCHN) +KMN H141 H(CCHH) +KMN H142 H(CCHH) +KMN H143 H(CCHH) +KMN H151 H(C[6]C[6]2H) +KMN H152 H(C[6]C[6]2H) +KMN H161 H(C[6]C[6]N[6]H) +KMN H162 H(C[6]C[6]N[6]H) +KMN H17 H(C[6a]C[6a]2) +KMN H18 H(C[6a]C[6a]2) +KMN H19 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KMN C C20 TRIPLE n 1.177 0.0147 1.177 0.0147 -KMN O C06 SINGLE n 1.430 0.0100 1.430 0.0100 -KMN O C07 SINGLE n 1.370 0.0100 1.370 0.0100 -KMN C01 C02 DOUBLE y 1.390 0.0114 1.390 0.0114 -KMN C01 C3 SINGLE y 1.396 0.0119 1.396 0.0119 -KMN C01 C04 SINGLE n 1.440 0.0134 1.440 0.0134 -KMN C1 C2 SINGLE n 1.508 0.0100 1.508 0.0100 -KMN C1 C3 DOUBLE y 1.385 0.0100 1.385 0.0100 -KMN C1 C7 SINGLE y 1.398 0.0103 1.398 0.0103 -KMN N1 C2 SINGLE n 1.465 0.0100 1.465 0.0100 -KMN N1 C03 SINGLE n 1.458 0.0100 1.458 0.0100 -KMN N1 C16 SINGLE n 1.458 0.0100 1.458 0.0100 -KMN O1 C7 SINGLE n 1.374 0.0155 1.374 0.0155 -KMN C02 C4 SINGLE y 1.389 0.0105 1.389 0.0105 -KMN N2 C10 SINGLE n 1.475 0.0100 1.475 0.0100 -KMN N2 C11 SINGLE n 1.473 0.0100 1.473 0.0100 -KMN N2 C13 SINGLE n 1.473 0.0100 1.473 0.0100 -KMN C03 C8 SINGLE n 1.517 0.0183 1.517 0.0183 -KMN C04 C05 TRIPLE n 1.192 0.0100 1.192 0.0100 -KMN C4 C7 DOUBLE y 1.395 0.0100 1.395 0.0100 -KMN C4 C20 SINGLE n 1.441 0.0119 1.441 0.0119 -KMN C05 C06 SINGLE n 1.464 0.0100 1.464 0.0100 -KMN C07 C08 DOUBLE y 1.386 0.0109 1.386 0.0109 -KMN C07 C19 SINGLE y 1.386 0.0109 1.386 0.0109 -KMN C08 C09 SINGLE y 1.385 0.0100 1.385 0.0100 -KMN C8 C10 SINGLE n 1.523 0.0100 1.523 0.0100 -KMN C09 C17 DOUBLE y 1.376 0.0124 1.376 0.0124 -KMN C10 C15 SINGLE n 1.523 0.0100 1.523 0.0100 -KMN C11 C12 SINGLE n 1.504 0.0200 1.504 0.0200 -KMN C13 C14 SINGLE n 1.504 0.0200 1.504 0.0200 -KMN C15 C16 SINGLE n 1.517 0.0183 1.517 0.0183 -KMN C17 C18 SINGLE y 1.375 0.0126 1.375 0.0126 -KMN C18 C19 DOUBLE y 1.385 0.0100 1.385 0.0100 -KMN C H SINGLE n 1.048 0.0100 0.940 0.0200 -KMN O1 H1 SINGLE n 0.966 0.0059 0.861 0.0200 -KMN C02 H02 SINGLE n 1.082 0.0130 0.946 0.0200 -KMN C2 H21C SINGLE n 1.089 0.0100 0.982 0.0103 -KMN C2 H22C SINGLE n 1.089 0.0100 0.982 0.0103 -KMN C03 H031 SINGLE n 1.089 0.0100 0.973 0.0129 -KMN C03 H032 SINGLE n 1.089 0.0100 0.973 0.0129 -KMN C3 H3 SINGLE n 1.082 0.0130 0.944 0.0123 -KMN C06 H061 SINGLE n 1.089 0.0100 0.979 0.0110 -KMN C06 H062 SINGLE n 1.089 0.0100 0.979 0.0110 -KMN C08 H08 SINGLE n 1.082 0.0130 0.942 0.0163 -KMN C8 H81C SINGLE n 1.089 0.0100 0.982 0.0100 -KMN C8 H82C SINGLE n 1.089 0.0100 0.982 0.0100 -KMN C09 H09 SINGLE n 1.082 0.0130 0.943 0.0183 -KMN C10 H10 SINGLE n 1.089 0.0100 0.988 0.0199 -KMN C11 H111 SINGLE n 1.089 0.0100 0.988 0.0200 -KMN C11 H112 SINGLE n 1.089 0.0100 0.988 0.0200 -KMN C12 H121 SINGLE n 1.089 0.0100 0.971 0.0145 -KMN C12 H122 SINGLE n 1.089 0.0100 0.971 0.0145 -KMN C12 H123 SINGLE n 1.089 0.0100 0.971 0.0145 -KMN C13 H131 SINGLE n 1.089 0.0100 0.988 0.0200 -KMN C13 H132 SINGLE n 1.089 0.0100 0.988 0.0200 -KMN C14 H141 SINGLE n 1.089 0.0100 0.971 0.0145 -KMN C14 H142 SINGLE n 1.089 0.0100 0.971 0.0145 -KMN C14 H143 SINGLE n 1.089 0.0100 0.971 0.0145 -KMN C15 H151 SINGLE n 1.089 0.0100 0.982 0.0100 -KMN C15 H152 SINGLE n 1.089 0.0100 0.982 0.0100 -KMN C16 H161 SINGLE n 1.089 0.0100 0.973 0.0129 -KMN C16 H162 SINGLE n 1.089 0.0100 0.973 0.0129 -KMN C17 H17 SINGLE n 1.082 0.0130 0.944 0.0161 -KMN C18 H18 SINGLE n 1.082 0.0130 0.943 0.0183 -KMN C19 H19 SINGLE n 1.082 0.0130 0.942 0.0163 +KMN C C20 TRIPLE n 1.175 0.0200 1.175 0.0200 +KMN O C06 SINGLE n 1.431 0.0132 1.431 0.0132 +KMN O C07 SINGLE n 1.371 0.0114 1.371 0.0114 +KMN C01 C02 DOUBLE y 1.393 0.0100 1.393 0.0100 +KMN C01 C3 SINGLE y 1.397 0.0116 1.397 0.0116 +KMN C01 C04 SINGLE n 1.446 0.0100 1.446 0.0100 +KMN C1 C2 SINGLE n 1.510 0.0100 1.510 0.0100 +KMN C1 C3 DOUBLE y 1.385 0.0100 1.385 0.0100 +KMN C1 C7 SINGLE y 1.399 0.0100 1.399 0.0100 +KMN N1 C2 SINGLE n 1.467 0.0103 1.467 0.0103 +KMN N1 C03 SINGLE n 1.460 0.0100 1.460 0.0100 +KMN N1 C16 SINGLE n 1.460 0.0100 1.460 0.0100 +KMN O1 C7 SINGLE n 1.360 0.0154 1.360 0.0154 +KMN C02 C4 SINGLE y 1.386 0.0100 1.386 0.0100 +KMN N2 C10 SINGLE n 1.483 0.0156 1.483 0.0156 +KMN N2 C11 SINGLE n 1.469 0.0131 1.469 0.0131 +KMN N2 C13 SINGLE n 1.469 0.0131 1.469 0.0131 +KMN C03 C8 SINGLE n 1.528 0.0200 1.528 0.0200 +KMN C04 C05 TRIPLE n 1.199 0.0104 1.199 0.0104 +KMN C4 C7 DOUBLE y 1.399 0.0116 1.399 0.0116 +KMN C4 C20 SINGLE n 1.440 0.0100 1.440 0.0100 +KMN C05 C06 SINGLE n 1.467 0.0106 1.467 0.0106 +KMN C07 C08 DOUBLE y 1.385 0.0121 1.385 0.0121 +KMN C07 C19 SINGLE y 1.385 0.0121 1.385 0.0121 +KMN C08 C09 SINGLE y 1.385 0.0116 1.385 0.0116 +KMN C8 C10 SINGLE n 1.533 0.0106 1.533 0.0106 +KMN C09 C17 DOUBLE y 1.376 0.0151 1.376 0.0151 +KMN C10 C15 SINGLE n 1.533 0.0106 1.533 0.0106 +KMN C11 C12 SINGLE n 1.513 0.0100 1.513 0.0100 +KMN C13 C14 SINGLE n 1.513 0.0100 1.513 0.0100 +KMN C15 C16 SINGLE n 1.528 0.0200 1.528 0.0200 +KMN C17 C18 SINGLE y 1.376 0.0147 1.376 0.0147 +KMN C18 C19 DOUBLE y 1.385 0.0116 1.385 0.0116 +KMN C H SINGLE n 1.044 0.0220 0.943 0.0200 +KMN O1 H1 SINGLE n 0.966 0.0059 0.858 0.0200 +KMN C02 H02 SINGLE n 1.085 0.0150 0.945 0.0154 +KMN C2 H21C SINGLE n 1.092 0.0100 0.982 0.0141 +KMN C2 H22C SINGLE n 1.092 0.0100 0.982 0.0141 +KMN C03 H031 SINGLE n 1.092 0.0100 0.973 0.0187 +KMN C03 H032 SINGLE n 1.092 0.0100 0.973 0.0187 +KMN C3 H3 SINGLE n 1.085 0.0150 0.945 0.0132 +KMN C06 H061 SINGLE n 1.092 0.0100 0.979 0.0108 +KMN C06 H062 SINGLE n 1.092 0.0100 0.979 0.0108 +KMN C08 H08 SINGLE n 1.085 0.0150 0.945 0.0200 +KMN C8 H81C SINGLE n 1.092 0.0100 0.989 0.0113 +KMN C8 H82C SINGLE n 1.092 0.0100 0.989 0.0113 +KMN C09 H09 SINGLE n 1.085 0.0150 0.944 0.0200 +KMN C10 H10 SINGLE n 1.092 0.0100 0.972 0.0186 +KMN C11 H111 SINGLE n 1.092 0.0100 0.978 0.0200 +KMN C11 H112 SINGLE n 1.092 0.0100 0.978 0.0200 +KMN C12 H121 SINGLE n 1.092 0.0100 0.976 0.0140 +KMN C12 H122 SINGLE n 1.092 0.0100 0.976 0.0140 +KMN C12 H123 SINGLE n 1.092 0.0100 0.976 0.0140 +KMN C13 H131 SINGLE n 1.092 0.0100 0.978 0.0200 +KMN C13 H132 SINGLE n 1.092 0.0100 0.978 0.0200 +KMN C14 H141 SINGLE n 1.092 0.0100 0.976 0.0140 +KMN C14 H142 SINGLE n 1.092 0.0100 0.976 0.0140 +KMN C14 H143 SINGLE n 1.092 0.0100 0.976 0.0140 +KMN C15 H151 SINGLE n 1.092 0.0100 0.989 0.0113 +KMN C15 H152 SINGLE n 1.092 0.0100 0.989 0.0113 +KMN C16 H161 SINGLE n 1.092 0.0100 0.973 0.0187 +KMN C16 H162 SINGLE n 1.092 0.0100 0.973 0.0187 +KMN C17 H17 SINGLE n 1.085 0.0150 0.944 0.0170 +KMN C18 H18 SINGLE n 1.085 0.0150 0.944 0.0200 +KMN C19 H19 SINGLE n 1.085 0.0150 0.945 0.0200 loop_ _chem_comp_angle.comp_id @@ -166,120 +235,120 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KMN C20 C H 178.126 3.00 -KMN C06 O C07 116.888 1.50 -KMN C02 C01 C3 119.319 1.50 -KMN C02 C01 C04 120.340 1.50 -KMN C3 C01 C04 120.340 1.50 -KMN C2 C1 C3 121.434 1.71 -KMN C2 C1 C7 120.275 1.50 -KMN C3 C1 C7 118.291 1.50 -KMN C2 N1 C03 110.624 1.50 -KMN C2 N1 C16 110.624 1.50 -KMN C03 N1 C16 109.879 1.50 -KMN C7 O1 H1 120.000 3.00 -KMN C01 C02 C4 120.694 1.50 -KMN C01 C02 H02 119.528 1.50 -KMN C4 C02 H02 119.778 1.50 -KMN C1 C2 N1 112.957 1.50 -KMN C1 C2 H21C 109.061 1.50 -KMN C1 C2 H22C 109.061 1.50 -KMN N1 C2 H21C 108.958 1.50 -KMN N1 C2 H22C 108.958 1.50 -KMN H21C C2 H22C 107.841 1.50 -KMN C10 N2 C11 112.905 1.50 -KMN C10 N2 C13 112.905 1.50 -KMN C11 N2 C13 113.025 2.96 -KMN N1 C03 C8 111.032 1.50 -KMN N1 C03 H031 109.373 1.50 -KMN N1 C03 H032 109.373 1.50 -KMN C8 C03 H031 109.494 1.50 -KMN C8 C03 H032 109.494 1.50 -KMN H031 C03 H032 108.159 1.50 -KMN C01 C3 C1 121.416 1.50 -KMN C01 C3 H3 119.702 1.50 -KMN C1 C3 H3 118.881 1.50 -KMN C01 C04 C05 177.148 2.11 -KMN C02 C4 C7 119.562 1.50 -KMN C02 C4 C20 120.480 1.50 -KMN C7 C4 C20 119.957 1.50 -KMN C04 C05 C06 180.000 3.00 -KMN O C06 C05 110.183 2.27 -KMN O C06 H061 109.530 1.50 -KMN O C06 H062 109.530 1.50 -KMN C05 C06 H061 109.370 1.50 -KMN C05 C06 H062 109.370 1.50 -KMN H061 C06 H062 108.247 1.50 -KMN O C07 C08 120.025 3.00 -KMN O C07 C19 120.025 3.00 -KMN C08 C07 C19 119.950 1.50 -KMN C1 C7 O1 119.641 3.00 -KMN C1 C7 C4 120.718 1.50 -KMN O1 C7 C4 119.641 3.00 -KMN C07 C08 C09 119.315 1.50 -KMN C07 C08 H08 120.308 1.50 -KMN C09 C08 H08 120.377 1.50 -KMN C03 C8 C10 110.795 1.50 -KMN C03 C8 H81C 109.507 1.50 -KMN C03 C8 H82C 109.507 1.50 -KMN C10 C8 H81C 109.341 1.50 -KMN C10 C8 H82C 109.341 1.50 -KMN H81C C8 H82C 108.048 1.50 -KMN C08 C09 C17 120.734 1.50 -KMN C08 C09 H09 119.448 1.50 -KMN C17 C09 H09 119.817 1.50 -KMN N2 C10 C8 114.485 2.28 -KMN N2 C10 C15 114.485 2.28 -KMN N2 C10 H10 106.228 1.50 -KMN C8 C10 C15 110.769 1.50 -KMN C8 C10 H10 107.655 1.50 -KMN C15 C10 H10 107.655 1.50 -KMN N2 C11 C12 114.065 1.62 -KMN N2 C11 H111 108.820 1.50 -KMN N2 C11 H112 108.820 1.50 -KMN C12 C11 H111 109.143 1.50 -KMN C12 C11 H112 109.143 1.50 -KMN H111 C11 H112 107.881 1.50 -KMN C11 C12 H121 109.510 1.50 -KMN C11 C12 H122 109.510 1.50 -KMN C11 C12 H123 109.510 1.50 -KMN H121 C12 H122 109.415 1.50 -KMN H121 C12 H123 109.415 1.50 -KMN H122 C12 H123 109.415 1.50 -KMN N2 C13 C14 114.065 1.62 -KMN N2 C13 H131 108.820 1.50 -KMN N2 C13 H132 108.820 1.50 -KMN C14 C13 H131 109.143 1.50 -KMN C14 C13 H132 109.143 1.50 -KMN H131 C13 H132 107.881 1.50 -KMN C13 C14 H141 109.510 1.50 -KMN C13 C14 H142 109.510 1.50 -KMN C13 C14 H143 109.510 1.50 -KMN H141 C14 H142 109.415 1.50 -KMN H141 C14 H143 109.415 1.50 -KMN H142 C14 H143 109.415 1.50 -KMN C10 C15 C16 110.795 1.50 -KMN C10 C15 H151 109.341 1.50 -KMN C10 C15 H152 109.341 1.50 -KMN C16 C15 H151 109.507 1.50 -KMN C16 C15 H152 109.507 1.50 -KMN H151 C15 H152 108.048 1.50 -KMN N1 C16 C15 111.032 1.50 -KMN N1 C16 H161 109.373 1.50 -KMN N1 C16 H162 109.373 1.50 -KMN C15 C16 H161 109.494 1.50 -KMN C15 C16 H162 109.494 1.50 -KMN H161 C16 H162 108.159 1.50 -KMN C09 C17 C18 119.951 1.50 -KMN C09 C17 H17 120.024 1.50 -KMN C18 C17 H17 120.024 1.50 -KMN C17 C18 C19 120.734 1.50 -KMN C17 C18 H18 119.817 1.50 -KMN C19 C18 H18 119.448 1.50 -KMN C07 C19 C18 119.315 1.50 -KMN C07 C19 H19 120.308 1.50 -KMN C18 C19 H19 120.377 1.50 -KMN C C20 C4 178.016 1.50 +KMN C20 C H 180.000 3.00 +KMN C06 O C07 117.406 1.50 +KMN C02 C01 C3 119.233 1.50 +KMN C02 C01 C04 120.383 1.50 +KMN C3 C01 C04 120.383 1.50 +KMN C2 C1 C3 121.302 2.67 +KMN C2 C1 C7 120.646 2.04 +KMN C3 C1 C7 118.052 1.50 +KMN C2 N1 C03 110.531 1.50 +KMN C2 N1 C16 110.531 1.50 +KMN C03 N1 C16 109.985 1.50 +KMN C7 O1 H1 110.149 3.00 +KMN C01 C02 C4 121.452 1.50 +KMN C01 C02 H02 119.513 1.50 +KMN C4 C02 H02 119.035 1.50 +KMN C1 C2 N1 112.986 1.50 +KMN C1 C2 H21C 109.156 1.50 +KMN C1 C2 H22C 109.156 1.50 +KMN N1 C2 H21C 108.907 1.50 +KMN N1 C2 H22C 108.907 1.50 +KMN H21C C2 H22C 107.874 3.00 +KMN C10 N2 C11 112.879 2.26 +KMN C10 N2 C13 112.879 2.26 +KMN C11 N2 C13 111.336 3.00 +KMN N1 C03 C8 110.962 1.50 +KMN N1 C03 H031 109.362 1.50 +KMN N1 C03 H032 109.362 1.50 +KMN C8 C03 H031 109.461 1.50 +KMN C8 C03 H032 109.461 1.50 +KMN H031 C03 H032 108.220 1.50 +KMN C01 C3 C1 120.867 1.50 +KMN C01 C3 H3 119.940 1.50 +KMN C1 C3 H3 119.193 1.50 +KMN C01 C04 C05 180.000 3.00 +KMN C02 C4 C7 119.482 1.50 +KMN C02 C4 C20 120.395 1.67 +KMN C7 C4 C20 120.123 3.00 +KMN C04 C05 C06 180.000 3.00 +KMN O C06 C05 110.135 3.00 +KMN O C06 H061 109.505 1.50 +KMN O C06 H062 109.505 1.50 +KMN C05 C06 H061 109.317 1.50 +KMN C05 C06 H062 109.317 1.50 +KMN H061 C06 H062 108.228 1.50 +KMN O C07 C08 120.028 3.00 +KMN O C07 C19 120.028 3.00 +KMN C08 C07 C19 119.944 1.50 +KMN C1 C7 O1 119.042 2.83 +KMN C1 C7 C4 120.915 1.50 +KMN O1 C7 C4 120.043 1.50 +KMN C07 C08 C09 119.370 1.50 +KMN C07 C08 H08 120.254 1.50 +KMN C09 C08 H08 120.376 1.50 +KMN C03 C8 C10 110.411 1.50 +KMN C03 C8 H81C 109.588 1.50 +KMN C03 C8 H82C 109.588 1.50 +KMN C10 C8 H81C 109.360 1.50 +KMN C10 C8 H82C 109.360 1.50 +KMN H81C C8 H82C 108.077 1.50 +KMN C08 C09 C17 120.694 1.50 +KMN C08 C09 H09 119.458 1.50 +KMN C17 C09 H09 119.848 1.50 +KMN N2 C10 C8 114.511 3.00 +KMN N2 C10 C15 114.511 3.00 +KMN N2 C10 H10 106.265 1.50 +KMN C8 C10 C15 110.630 1.50 +KMN C8 C10 H10 107.760 1.78 +KMN C15 C10 H10 107.760 1.78 +KMN N2 C11 C12 114.450 2.45 +KMN N2 C11 H111 108.760 1.50 +KMN N2 C11 H112 108.760 1.50 +KMN C12 C11 H111 108.986 1.50 +KMN C12 C11 H112 108.986 1.50 +KMN H111 C11 H112 107.842 1.50 +KMN C11 C12 H121 109.525 1.50 +KMN C11 C12 H122 109.525 1.50 +KMN C11 C12 H123 109.525 1.50 +KMN H121 C12 H122 109.405 1.50 +KMN H121 C12 H123 109.405 1.50 +KMN H122 C12 H123 109.405 1.50 +KMN N2 C13 C14 114.450 2.45 +KMN N2 C13 H131 108.760 1.50 +KMN N2 C13 H132 108.760 1.50 +KMN C14 C13 H131 108.986 1.50 +KMN C14 C13 H132 108.986 1.50 +KMN H131 C13 H132 107.842 1.50 +KMN C13 C14 H141 109.525 1.50 +KMN C13 C14 H142 109.525 1.50 +KMN C13 C14 H143 109.525 1.50 +KMN H141 C14 H142 109.405 1.50 +KMN H141 C14 H143 109.405 1.50 +KMN H142 C14 H143 109.405 1.50 +KMN C10 C15 C16 110.411 1.50 +KMN C10 C15 H151 109.360 1.50 +KMN C10 C15 H152 109.360 1.50 +KMN C16 C15 H151 109.588 1.50 +KMN C16 C15 H152 109.588 1.50 +KMN H151 C15 H152 108.077 1.50 +KMN N1 C16 C15 110.962 1.50 +KMN N1 C16 H161 109.362 1.50 +KMN N1 C16 H162 109.362 1.50 +KMN C15 C16 H161 109.461 1.50 +KMN C15 C16 H162 109.461 1.50 +KMN H161 C16 H162 108.220 1.50 +KMN C09 C17 C18 119.929 1.50 +KMN C09 C17 H17 120.035 1.50 +KMN C18 C17 H17 120.035 1.50 +KMN C17 C18 C19 120.694 1.50 +KMN C17 C18 H18 119.848 1.50 +KMN C19 C18 H18 119.458 1.50 +KMN C07 C19 C18 119.370 1.50 +KMN C07 C19 H19 120.254 1.50 +KMN C18 C19 H19 120.376 1.50 +KMN C C20 C4 180.000 3.00 loop_ _chem_comp_tor.comp_id @@ -291,39 +360,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KMN other_tor_1 H C C20 C4 180.000 10.0 1 -KMN other_tor_4 C01 C04 C05 C06 180.000 10.0 1 -KMN const_12 C20 C4 C7 O1 0.000 10.0 2 -KMN other_tor_5 C C20 C4 C02 90.000 10.0 1 -KMN sp3_sp3_76 C04 C05 C06 O 180.000 10.0 3 -KMN const_23 O C07 C08 C09 180.000 10.0 2 -KMN const_47 O C07 C19 C18 180.000 10.0 2 -KMN const_25 C07 C08 C09 C17 0.000 10.0 2 -KMN sp3_sp3_22 N2 C10 C8 C03 180.000 10.0 3 -KMN const_29 C08 C09 C17 C18 0.000 10.0 2 -KMN sp3_sp3_43 C05 C06 O C07 180.000 10.0 3 -KMN sp2_sp2_1 C08 C07 O C06 180.000 5.0 2 -KMN sp3_sp3_28 N2 C10 C15 C16 180.000 10.0 3 -KMN sp3_sp3_79 N2 C11 C12 H121 180.000 10.0 3 -KMN sp3_sp3_88 N2 C13 C14 H141 180.000 10.0 3 -KMN sp3_sp3_34 C10 C15 C16 N1 60.000 10.0 3 -KMN const_33 C09 C17 C18 C19 0.000 10.0 2 -KMN const_37 C17 C18 C19 C07 0.000 10.0 2 -KMN const_43 C04 C01 C3 C1 180.000 10.0 2 -KMN other_tor_2 C05 C04 C01 C02 90.000 10.0 1 -KMN const_sp2_sp2_3 C04 C01 C02 C4 180.000 5.0 2 -KMN const_19 C2 C1 C3 C01 180.000 10.0 2 -KMN const_16 C2 C1 C7 O1 0.000 10.0 2 -KMN sp2_sp3_2 C3 C1 C2 N1 -90.000 10.0 6 -KMN sp3_sp3_53 C15 C16 N1 C2 -60.000 10.0 3 -KMN sp3_sp3_47 C1 C2 N1 C03 -60.000 10.0 3 -KMN sp3_sp3_2 C8 C03 N1 C2 180.000 10.0 3 -KMN sp2_sp2_3 C1 C7 O1 H1 180.000 5.0 2 -KMN const_sp2_sp2_6 C01 C02 C4 C20 180.000 5.0 2 -KMN sp3_sp3_61 C8 C10 N2 C11 180.000 10.0 3 -KMN sp3_sp3_65 C12 C11 N2 C13 -60.000 10.0 3 -KMN sp3_sp3_70 C14 C13 N2 C11 180.000 10.0 3 -KMN sp3_sp3_7 N1 C03 C8 C10 -60.000 10.0 3 +KMN const_0 C20 C4 C7 O1 0.000 0.0 1 +KMN const_1 O C07 C08 C09 180.000 0.0 1 +KMN const_2 O C07 C19 C18 180.000 0.0 1 +KMN const_3 C07 C08 C09 C17 0.000 0.0 1 +KMN sp3_sp3_1 N2 C10 C8 C03 180.000 10.0 3 +KMN const_4 C08 C09 C17 C18 0.000 0.0 1 +KMN sp2_sp3_1 C05 C06 O C07 180.000 20.0 3 +KMN sp2_sp2_1 C08 C07 O C06 180.000 5.0 2 +KMN sp3_sp3_2 N2 C10 C15 C16 180.000 10.0 3 +KMN sp3_sp3_3 N2 C11 C12 H121 180.000 10.0 3 +KMN sp3_sp3_4 N2 C13 C14 H141 180.000 10.0 3 +KMN sp3_sp3_5 C10 C15 C16 N1 60.000 10.0 3 +KMN const_5 C09 C17 C18 C19 0.000 0.0 1 +KMN const_6 C17 C18 C19 C07 0.000 0.0 1 +KMN const_7 C04 C01 C3 C1 180.000 0.0 1 +KMN const_8 C04 C01 C02 C4 180.000 0.0 1 +KMN const_9 C2 C1 C3 C01 180.000 0.0 1 +KMN const_10 C2 C1 C7 O1 0.000 0.0 1 +KMN sp2_sp3_2 C3 C1 C2 N1 -90.000 20.0 6 +KMN sp3_sp3_6 C15 C16 N1 C2 -60.000 10.0 3 +KMN sp3_sp3_7 C1 C2 N1 C03 -60.000 10.0 3 +KMN sp3_sp3_8 C8 C03 N1 C2 180.000 10.0 3 +KMN sp2_sp2_2 C1 C7 O1 H1 180.000 5.0 2 +KMN const_11 C01 C02 C4 C20 180.000 0.0 1 +KMN sp3_sp3_9 C8 C10 N2 C11 180.000 10.0 3 +KMN sp3_sp3_10 C12 C11 N2 C13 -60.000 10.0 3 +KMN sp3_sp3_11 C14 C13 N2 C11 180.000 10.0 3 +KMN sp3_sp3_12 N1 C03 C8 C10 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -333,9 +397,9 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -KMN chir_1 N1 C2 C03 C16 both -KMN chir_2 N2 C10 C11 C13 both -KMN chir_3 C10 N2 C8 C15 both +KMN chir_1 N1 C2 C03 C16 both +KMN chir_2 N2 C10 C11 C13 both +KMN chir_3 C10 N2 C8 C15 both loop_ _chem_comp_plane_atom.comp_id @@ -345,15 +409,15 @@ _chem_comp_plane_atom.dist_esd KMN plan-1 C01 0.020 KMN plan-1 C02 0.020 KMN plan-1 C04 0.020 -KMN plan-1 C1 0.020 -KMN plan-1 C2 0.020 +KMN plan-1 C1 0.020 +KMN plan-1 C2 0.020 KMN plan-1 C20 0.020 -KMN plan-1 C3 0.020 -KMN plan-1 C4 0.020 -KMN plan-1 C7 0.020 +KMN plan-1 C3 0.020 +KMN plan-1 C4 0.020 +KMN plan-1 C7 0.020 KMN plan-1 H02 0.020 -KMN plan-1 H3 0.020 -KMN plan-1 O1 0.020 +KMN plan-1 H3 0.020 +KMN plan-1 O1 0.020 KMN plan-2 C07 0.020 KMN plan-2 C08 0.020 KMN plan-2 C09 0.020 @@ -365,7 +429,31 @@ KMN plan-2 H09 0.020 KMN plan-2 H17 0.020 KMN plan-2 H18 0.020 KMN plan-2 H19 0.020 -KMN plan-2 O 0.020 +KMN plan-2 O 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KMN ring-1 C01 YES +KMN ring-1 C1 YES +KMN ring-1 C02 YES +KMN ring-1 C3 YES +KMN ring-1 C4 YES +KMN ring-1 C7 YES +KMN ring-2 C07 YES +KMN ring-2 C08 YES +KMN ring-2 C09 YES +KMN ring-2 C17 YES +KMN ring-2 C18 YES +KMN ring-2 C19 YES +KMN ring-3 N1 NO +KMN ring-3 C03 NO +KMN ring-3 C8 NO +KMN ring-3 C10 NO +KMN ring-3 C15 NO +KMN ring-3 C16 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -373,19 +461,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -KMN InChI InChI 1.03 InChI=1S/C27H32N2O2/c1-4-23-19-22(11-10-18-31-26-12-8-7-9-13-26)20-24(27(23)30)21-28-16-14-25(15-17-28)29(5-2)6-3/h1,7-9,12-13,19-20,25,30H,5-6,14-18,21H2,2-3H3 -KMN InChIKey InChI 1.03 WYIKILSZEONLKD-UHFFFAOYSA-N -KMN SMILES_CANONICAL CACTVS 3.385 CCN(CC)C1CCN(CC1)Cc2cc(cc(C#C)c2O)C#CCOc3ccccc3 -KMN SMILES CACTVS 3.385 CCN(CC)C1CCN(CC1)Cc2cc(cc(C#C)c2O)C#CCOc3ccccc3 -KMN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)C#C)C#CCOc3ccccc3 -KMN SMILES "OpenEye OEToolkits" 1.7.6 CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)C#C)C#CCOc3ccccc3 +KMN InChI InChI 1.03 "InChI=1S/C27H32N2O2/c1-4-23-19-22(11-10-18-31-26-12-8-7-9-13-26)20-24(27(23)30)21-28-16-14-25(15-17-28)29(5-2)6-3/h1,7-9,12-13,19-20,25,30H,5-6,14-18,21H2,2-3H3" +KMN InChIKey InChI 1.03 WYIKILSZEONLKD-UHFFFAOYSA-N +KMN SMILES_CANONICAL CACTVS 3.385 "CCN(CC)C1CCN(CC1)Cc2cc(cc(C#C)c2O)C#CCOc3ccccc3" +KMN SMILES CACTVS 3.385 "CCN(CC)C1CCN(CC1)Cc2cc(cc(C#C)c2O)C#CCOc3ccccc3" +KMN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)C#C)C#CCOc3ccccc3" +KMN SMILES "OpenEye OEToolkits" 1.7.6 "CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)C#C)C#CCOc3ccccc3" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KMN acedrg 243 "dictionary generator" -KMN acedrg_database 11 "data source" -KMN rdkit 2017.03.2 "Chemoinformatics tool" -KMN refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KMN acedrg 326 "dictionary generator" +KMN acedrg_database 12 "data source" +KMN rdkit 2023.03.3 "Chemoinformatics tool" +KMN servalcat 0.4.120 'optimization tool' diff --git a/k/KMV.cif b/k/KMV.cif index c4bac5a15..856fc3041 100644 --- a/k/KMV.cif +++ b/k/KMV.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,114 +7,163 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -KMV KMV 6-(2-{2,3-difluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine NON-POLYMER 42 23 . -# +KMV KMV "6-(2-{2,3-difluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine" NON-POLYMER 42 23 . + data_comp_KMV -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KMV C02 C CR6 0 116.085 241.916 359.006 -KMV C03 C CR16 0 115.770 242.230 360.342 -KMV C04 C CR6 0 116.683 242.943 361.103 -KMV C05 C CR16 0 117.884 243.322 360.510 -KMV C06 C CR6 0 118.145 242.988 359.187 -KMV C07 C CH3 0 116.375 243.295 362.539 -KMV C08 C CH2 0 119.431 243.375 358.502 -KMV C09 C CH2 0 120.561 242.358 358.749 -KMV C11 C CR6 0 121.899 242.636 358.095 -KMV C12 C CR6 0 122.958 241.746 358.241 -KMV C13 C CR6 0 124.188 241.972 357.658 -KMV C14 C CR16 0 124.416 243.101 356.901 -KMV C15 C CR6 0 123.375 244.018 356.732 -KMV C16 C CR16 0 122.130 243.777 357.330 -KMV C17 C CSP 0 123.582 245.207 355.946 -KMV C18 C CSP 0 123.811 246.174 355.288 -KMV C19 C CH2 0 124.097 247.366 354.486 -KMV C21 C CH3 0 126.421 246.955 353.778 -KMV F12 F F 0 122.787 240.632 358.969 -KMV F13 F F 0 125.168 241.063 357.845 -KMV N01 N NRD6 0 117.256 242.291 358.445 -KMV N02 N NH2 0 115.229 241.229 358.240 -KMV N20 N NT1 0 125.018 247.082 353.375 -KMV H1 H H 0 114.949 241.960 360.719 -KMV H2 H H 0 118.518 243.808 361.012 -KMV H3 H H 0 117.124 243.777 362.926 -KMV H4 H H 0 116.220 242.482 363.046 -KMV H5 H H 0 115.581 243.852 362.573 -KMV H6 H H 0 119.710 244.254 358.835 -KMV H7 H H 0 119.269 243.451 357.538 -KMV H8 H H 0 120.249 241.475 358.451 -KMV H9 H H 0 120.701 242.284 359.719 -KMV H10 H H 0 125.259 243.252 356.503 -KMV H11 H H 0 121.437 244.404 357.207 -KMV H12 H H 0 124.489 248.058 355.062 -KMV H13 H H 0 123.257 247.720 354.122 -KMV H14 H H 0 126.978 246.826 352.986 -KMV H15 H H 0 126.524 246.188 354.374 -KMV H16 H H 0 126.703 247.767 354.242 -KMV H17 H H 0 115.297 241.264 357.365 -KMV H18 H H 0 114.600 240.745 358.614 -KMV H19 H H 0 124.791 246.356 352.927 +KMV C02 C1 C CR6 0 116.652 240.750 359.911 +KMV C03 C2 C CR16 0 115.823 241.835 360.294 +KMV C04 C3 C CR6 0 116.167 243.117 359.914 +KMV C05 C4 C CR16 0 117.322 243.284 359.159 +KMV C06 C5 C CR6 0 118.102 242.196 358.809 +KMV C07 C6 C CH3 0 115.311 244.293 360.300 +KMV C08 C7 C CH2 0 119.366 242.338 357.990 +KMV C09 C8 C CH2 0 120.614 242.604 358.854 +KMV C11 C9 C CR6 0 121.884 242.782 358.053 +KMV C12 C10 C CR6 0 122.679 241.705 357.684 +KMV C13 C11 C CR6 0 123.835 241.872 356.953 +KMV C14 C12 C CR16 0 124.245 243.119 356.558 +KMV C15 C13 C CR6 0 123.469 244.228 356.911 +KMV C16 C14 C CR16 0 122.298 244.046 357.652 +KMV C17 C15 C CSP 0 123.866 245.561 356.513 +KMV C18 C16 C CSP 0 124.169 246.662 356.185 +KMV C19 C17 C CH2 0 124.511 248.033 355.785 +KMV C21 C18 C CH3 0 126.606 248.075 354.366 +KMV F12 F1 F F 0 122.330 240.451 358.041 +KMV F13 F2 F F 0 124.559 240.779 356.631 +KMV N01 N1 N N20 0 117.770 240.942 359.180 +KMV N02 N2 N NH2 0 116.371 239.480 360.253 +KMV N20 N3 N N31 0 125.137 248.116 354.447 +KMV H1 H1 H H 0 115.046 241.682 360.806 +KMV H2 H2 H H 0 117.580 244.149 358.886 +KMV H3 H3 H H 0 115.864 245.089 360.385 +KMV H4 H4 H H 0 114.873 244.118 361.150 +KMV H5 H5 H H 0 114.637 244.443 359.616 +KMV H6 H6 H H 0 119.254 243.079 357.352 +KMV H7 H7 H H 0 119.504 241.512 357.473 +KMV H8 H8 H H 0 120.732 241.858 359.482 +KMV H9 H9 H H 0 120.459 243.410 359.396 +KMV H10 H10 H H 0 125.038 243.224 356.058 +KMV H11 H11 H H 0 121.776 244.797 357.889 +KMV H12 H12 H H 0 123.691 248.573 355.780 +KMV H13 H13 H H 0 125.115 248.421 356.458 +KMV H14 H14 H H 0 126.879 248.113 353.438 +KMV H15 H15 H H 0 126.933 247.254 354.762 +KMV H16 H16 H H 0 126.979 248.835 354.837 +KMV H17 H17 H H 0 116.901 238.829 360.003 +KMV H18 H18 H H 0 115.656 239.297 360.728 +KMV H19 H19 H H 0 124.810 247.509 353.902 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KMV C02 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHH){1|C<3>,2|C<4>} +KMV C03 C[6a](C[6a]C[6a]C)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>} +KMV C04 C[6a](C[6a]C[6a]H)2(CH3){1|C<4>,1|N<2>,1|N<3>} +KMV C05 C[6a](C[6a]C[6a]C)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +KMV C06 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,1|C<4>,1|N<3>} +KMV C07 C(C[6a]C[6a]2)(H)3 +KMV C08 C(C[6a]C[6a]N[6a])(CC[6a]HH)(H)2 +KMV C09 C(C[6a]C[6a]2)(CC[6a]HH)(H)2 +KMV C11 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCHH){1|C<2>,1|C<3>,1|F<1>} +KMV C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(F){1|C<3>,2|H<1>} +KMV C13 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(F){1|C<2>,1|C<3>,1|C<4>} +KMV C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<3>,1|F<1>,1|H<1>} +KMV C15 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|C<4>,1|F<1>} +KMV C16 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|F<1>,1|H<1>} +KMV C17 C(C[6a]C[6a]2)(CC) +KMV C18 C(CC[6a])(CHHN) +KMV C19 C(NCH)(CC)(H)2 +KMV C21 C(NCH)(H)3 +KMV F12 F(C[6a]C[6a]2) +KMV F13 F(C[6a]C[6a]2) +KMV N01 N[6a](C[6a]C[6a]C)(C[6a]C[6a]N){1|C<3>,2|H<1>} +KMV N02 N(C[6a]C[6a]N[6a])(H)2 +KMV N20 N(CCHH)(CH3)(H) +KMV H1 H(C[6a]C[6a]2) +KMV H2 H(C[6a]C[6a]2) +KMV H3 H(CC[6a]HH) +KMV H4 H(CC[6a]HH) +KMV H5 H(CC[6a]HH) +KMV H6 H(CC[6a]CH) +KMV H7 H(CC[6a]CH) +KMV H8 H(CC[6a]CH) +KMV H9 H(CC[6a]CH) +KMV H10 H(C[6a]C[6a]2) +KMV H11 H(C[6a]C[6a]2) +KMV H12 H(CCHN) +KMV H13 H(CCHN) +KMV H14 H(CHHN) +KMV H15 H(CHHN) +KMV H16 H(CHHN) +KMV H17 H(NC[6a]H) +KMV H18 H(NC[6a]H) +KMV H19 H(NCC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KMV C21 N20 SINGLE n 1.463 0.0141 1.463 0.0141 -KMV C19 N20 SINGLE n 1.469 0.0136 1.469 0.0136 -KMV C18 C19 SINGLE n 1.464 0.0133 1.464 0.0133 -KMV C17 C18 TRIPLE n 1.192 0.0100 1.192 0.0100 -KMV C15 C17 SINGLE n 1.440 0.0134 1.440 0.0134 -KMV C15 C16 DOUBLE y 1.396 0.0119 1.396 0.0119 -KMV C14 C15 SINGLE y 1.394 0.0100 1.394 0.0100 -KMV C11 C16 SINGLE y 1.385 0.0100 1.385 0.0100 -KMV C02 N02 SINGLE n 1.335 0.0166 1.335 0.0166 -KMV C06 C08 SINGLE n 1.507 0.0100 1.507 0.0100 -KMV C08 C09 SINGLE n 1.538 0.0110 1.538 0.0110 -KMV C02 N01 DOUBLE y 1.343 0.0133 1.343 0.0133 -KMV C06 N01 SINGLE y 1.347 0.0100 1.347 0.0100 -KMV C13 C14 DOUBLE y 1.375 0.0112 1.375 0.0112 -KMV C02 C03 SINGLE y 1.398 0.0169 1.398 0.0169 -KMV C05 C06 DOUBLE y 1.378 0.0181 1.378 0.0181 -KMV C09 C11 SINGLE n 1.510 0.0100 1.510 0.0100 -KMV C11 C12 DOUBLE y 1.385 0.0121 1.385 0.0121 -KMV C12 C13 SINGLE y 1.377 0.0100 1.377 0.0100 -KMV C13 F13 SINGLE n 1.350 0.0100 1.350 0.0100 -KMV C12 F12 SINGLE n 1.341 0.0100 1.341 0.0100 -KMV C03 C04 DOUBLE y 1.383 0.0100 1.383 0.0100 -KMV C04 C05 SINGLE y 1.388 0.0100 1.388 0.0100 -KMV C04 C07 SINGLE n 1.509 0.0144 1.509 0.0144 -KMV C03 H1 SINGLE n 1.082 0.0130 0.943 0.0168 -KMV C05 H2 SINGLE n 1.082 0.0130 0.943 0.0168 -KMV C07 H3 SINGLE n 1.089 0.0100 0.971 0.0135 -KMV C07 H4 SINGLE n 1.089 0.0100 0.971 0.0135 -KMV C07 H5 SINGLE n 1.089 0.0100 0.971 0.0135 -KMV C08 H6 SINGLE n 1.089 0.0100 0.980 0.0175 -KMV C08 H7 SINGLE n 1.089 0.0100 0.980 0.0175 -KMV C09 H8 SINGLE n 1.089 0.0100 0.983 0.0181 -KMV C09 H9 SINGLE n 1.089 0.0100 0.983 0.0181 -KMV C14 H10 SINGLE n 1.082 0.0130 0.944 0.0200 -KMV C16 H11 SINGLE n 1.082 0.0130 0.944 0.0123 -KMV C19 H12 SINGLE n 1.089 0.0100 0.981 0.0131 -KMV C19 H13 SINGLE n 1.089 0.0100 0.981 0.0131 -KMV C21 H14 SINGLE n 1.089 0.0100 0.977 0.0113 -KMV C21 H15 SINGLE n 1.089 0.0100 0.977 0.0113 -KMV C21 H16 SINGLE n 1.089 0.0100 0.977 0.0113 -KMV N02 H17 SINGLE n 1.016 0.0100 0.877 0.0200 -KMV N02 H18 SINGLE n 1.016 0.0100 0.877 0.0200 -KMV N20 H19 SINGLE n 1.036 0.0160 0.882 0.0200 +KMV C21 N20 SINGLE n 1.464 0.0154 1.464 0.0154 +KMV C19 N20 SINGLE n 1.469 0.0153 1.469 0.0153 +KMV C18 C19 SINGLE n 1.467 0.0100 1.467 0.0100 +KMV C17 C18 TRIPLE n 1.188 0.0100 1.188 0.0100 +KMV C15 C17 SINGLE n 1.446 0.0100 1.446 0.0100 +KMV C15 C16 DOUBLE y 1.397 0.0116 1.397 0.0116 +KMV C14 C15 SINGLE y 1.398 0.0129 1.398 0.0129 +KMV C11 C16 SINGLE y 1.386 0.0152 1.386 0.0152 +KMV C02 N02 SINGLE n 1.338 0.0159 1.338 0.0159 +KMV C06 C08 SINGLE n 1.507 0.0176 1.507 0.0176 +KMV C08 C09 SINGLE n 1.539 0.0149 1.539 0.0149 +KMV C02 N01 DOUBLE y 1.349 0.0108 1.349 0.0108 +KMV C06 N01 SINGLE y 1.348 0.0153 1.348 0.0153 +KMV C13 C14 DOUBLE y 1.372 0.0137 1.372 0.0137 +KMV C02 C03 SINGLE y 1.418 0.0100 1.418 0.0100 +KMV C05 C06 DOUBLE y 1.382 0.0102 1.382 0.0102 +KMV C09 C11 SINGLE n 1.510 0.0100 1.510 0.0100 +KMV C11 C12 DOUBLE y 1.387 0.0163 1.387 0.0163 +KMV C12 C13 SINGLE y 1.378 0.0100 1.378 0.0100 +KMV C13 F13 SINGLE n 1.350 0.0100 1.350 0.0100 +KMV C12 F12 SINGLE n 1.349 0.0154 1.349 0.0154 +KMV C03 C04 DOUBLE y 1.381 0.0100 1.381 0.0100 +KMV C04 C05 SINGLE y 1.389 0.0100 1.389 0.0100 +KMV C04 C07 SINGLE n 1.503 0.0100 1.503 0.0100 +KMV C03 H1 SINGLE n 1.085 0.0150 0.942 0.0153 +KMV C05 H2 SINGLE n 1.085 0.0150 0.943 0.0200 +KMV C07 H3 SINGLE n 1.092 0.0100 0.972 0.0144 +KMV C07 H4 SINGLE n 1.092 0.0100 0.972 0.0144 +KMV C07 H5 SINGLE n 1.092 0.0100 0.972 0.0144 +KMV C08 H6 SINGLE n 1.092 0.0100 0.984 0.0161 +KMV C08 H7 SINGLE n 1.092 0.0100 0.984 0.0161 +KMV C09 H8 SINGLE n 1.092 0.0100 0.983 0.0164 +KMV C09 H9 SINGLE n 1.092 0.0100 0.983 0.0164 +KMV C14 H10 SINGLE n 1.085 0.0150 0.943 0.0200 +KMV C16 H11 SINGLE n 1.085 0.0150 0.945 0.0132 +KMV C19 H12 SINGLE n 1.092 0.0100 0.982 0.0153 +KMV C19 H13 SINGLE n 1.092 0.0100 0.982 0.0153 +KMV C21 H14 SINGLE n 1.092 0.0100 0.968 0.0100 +KMV C21 H15 SINGLE n 1.092 0.0100 0.968 0.0100 +KMV C21 H16 SINGLE n 1.092 0.0100 0.968 0.0100 +KMV N02 H17 SINGLE n 1.013 0.0120 0.875 0.0200 +KMV N02 H18 SINGLE n 1.013 0.0120 0.875 0.0200 +KMV N20 H19 SINGLE n 1.018 0.0520 0.874 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -123,78 +171,79 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KMV N02 C02 N01 117.161 1.55 -KMV N02 C02 C03 120.961 1.50 -KMV N01 C02 C03 121.879 1.50 -KMV C02 C03 C04 119.340 1.50 -KMV C02 C03 H1 120.642 1.50 -KMV C04 C03 H1 120.018 1.50 -KMV C03 C04 C05 118.497 1.50 -KMV C03 C04 C07 120.586 1.50 -KMV C05 C04 C07 120.917 1.50 -KMV C06 C05 C04 120.185 1.50 -KMV C06 C05 H2 120.325 1.50 -KMV C04 C05 H2 119.490 1.50 -KMV C08 C06 N01 116.278 1.50 -KMV C08 C06 C05 122.258 1.50 -KMV N01 C06 C05 121.464 1.50 -KMV C04 C07 H3 109.567 1.50 -KMV C04 C07 H4 109.567 1.50 -KMV C04 C07 H5 109.567 1.50 -KMV H3 C07 H4 109.348 1.50 -KMV H3 C07 H5 109.348 1.50 -KMV H4 C07 H5 109.348 1.50 -KMV C06 C08 C09 112.491 1.83 -KMV C06 C08 H6 108.537 1.89 -KMV C06 C08 H7 108.537 1.89 -KMV C09 C08 H6 109.093 1.50 -KMV C09 C08 H7 109.093 1.50 -KMV H6 C08 H7 108.000 1.50 -KMV C08 C09 C11 113.312 1.99 -KMV C08 C09 H8 108.812 1.50 -KMV C08 C09 H9 108.812 1.50 -KMV C11 C09 H8 108.906 1.50 -KMV C11 C09 H9 108.906 1.50 -KMV H8 C09 H9 107.732 2.63 -KMV C16 C11 C09 120.510 1.50 -KMV C16 C11 C12 117.576 1.50 -KMV C09 C11 C12 121.914 1.50 -KMV C11 C12 C13 122.022 1.50 -KMV C11 C12 F12 119.311 1.50 -KMV C13 C12 F12 118.667 1.50 -KMV C14 C13 C12 121.138 1.50 -KMV C14 C13 F13 120.374 1.50 -KMV C12 C13 F13 118.488 1.50 -KMV C15 C14 C13 118.639 1.50 -KMV C15 C14 H10 120.581 1.50 -KMV C13 C14 H10 120.781 1.50 -KMV C17 C15 C16 120.302 1.50 -KMV C17 C15 C14 120.302 1.50 -KMV C16 C15 C14 119.397 1.50 -KMV C15 C16 C11 121.228 1.50 -KMV C15 C16 H11 119.535 1.50 -KMV C11 C16 H11 119.236 1.50 -KMV C18 C17 C15 177.148 2.11 -KMV C19 C18 C17 180.000 3.00 -KMV N20 C19 C18 111.850 1.90 -KMV N20 C19 H12 109.140 1.50 -KMV N20 C19 H13 109.140 1.50 -KMV C18 C19 H12 109.370 1.50 -KMV C18 C19 H13 109.370 1.50 -KMV H12 C19 H13 107.977 1.50 -KMV N20 C21 H14 109.504 1.50 -KMV N20 C21 H15 109.504 1.50 -KMV N20 C21 H16 109.504 1.50 -KMV H14 C21 H15 109.279 1.79 -KMV H14 C21 H16 109.279 1.79 -KMV H15 C21 H16 109.279 1.79 -KMV C02 N01 C06 118.635 1.50 -KMV C02 N02 H17 119.818 1.59 -KMV C02 N02 H18 119.818 1.59 -KMV H17 N02 H18 120.363 1.85 -KMV C21 N20 C19 112.615 2.70 -KMV C21 N20 H19 108.144 3.00 -KMV C19 N20 H19 111.861 3.00 +KMV N02 C02 N01 116.414 1.50 +KMV N02 C02 C03 121.725 2.92 +KMV N01 C02 C03 121.861 1.50 +KMV C02 C03 C04 119.385 1.50 +KMV C02 C03 H1 120.269 1.50 +KMV C04 C03 H1 120.346 1.50 +KMV C03 C04 C05 118.133 1.50 +KMV C03 C04 C07 120.750 1.50 +KMV C05 C04 C07 121.117 1.50 +KMV C06 C05 C04 120.474 1.50 +KMV C06 C05 H2 119.759 1.50 +KMV C04 C05 H2 119.759 1.50 +KMV C08 C06 N01 116.427 2.16 +KMV C08 C06 C05 122.146 1.86 +KMV N01 C06 C05 121.426 1.50 +KMV C04 C07 H3 109.565 1.50 +KMV C04 C07 H4 109.565 1.50 +KMV C04 C07 H5 109.565 1.50 +KMV H3 C07 H4 109.334 1.91 +KMV H3 C07 H5 109.334 1.91 +KMV H4 C07 H5 109.334 1.91 +KMV C06 C08 C09 112.462 2.67 +KMV C06 C08 H6 108.865 2.78 +KMV C06 C08 H7 108.865 2.78 +KMV C09 C08 H6 109.156 1.50 +KMV C09 C08 H7 109.156 1.50 +KMV H6 C08 H7 108.074 1.50 +KMV C08 C09 C11 113.597 3.00 +KMV C08 C09 H8 108.915 1.50 +KMV C08 C09 H9 108.915 1.50 +KMV C11 C09 H8 108.878 1.50 +KMV C11 C09 H9 108.878 1.50 +KMV H8 C09 H9 107.624 3.00 +KMV C16 C11 C09 120.611 2.28 +KMV C16 C11 C12 117.723 1.79 +KMV C09 C11 C12 121.665 1.93 +KMV C11 C12 C13 122.192 1.50 +KMV C11 C12 F12 119.521 2.30 +KMV C13 C12 F12 118.287 1.50 +KMV C14 C13 C12 121.032 1.50 +KMV C14 C13 F13 120.431 1.50 +KMV C12 C13 F13 118.537 1.50 +KMV C15 C14 C13 118.740 1.50 +KMV C15 C14 H10 120.855 1.50 +KMV C13 C14 H10 120.405 1.50 +KMV C17 C15 C16 119.967 1.50 +KMV C17 C15 C14 120.696 1.67 +KMV C16 C15 C14 119.337 1.50 +KMV C15 C16 C11 120.976 1.50 +KMV C15 C16 H11 119.684 1.50 +KMV C11 C16 H11 119.340 1.50 +KMV C18 C17 C15 180.000 3.00 +KMV C19 C18 C17 180.000 3.00 +KMV N20 C19 C18 112.422 3.00 +KMV N20 C19 H12 109.059 1.56 +KMV N20 C19 H13 109.059 1.56 +KMV C18 C19 H12 109.212 1.50 +KMV C18 C19 H13 109.212 1.50 +KMV H12 C19 H13 108.247 1.97 +KMV N20 C21 H14 109.479 1.50 +KMV N20 C21 H15 109.479 1.50 +KMV N20 C21 H16 109.479 1.50 +KMV H14 C21 H15 109.325 3.00 +KMV H14 C21 H16 109.325 3.00 +KMV H15 C21 H16 109.325 3.00 +KMV C02 N01 C06 118.729 1.50 +KMV C02 N02 H17 119.693 3.00 +KMV C02 N02 H18 119.693 3.00 +KMV H17 N02 H18 120.613 3.00 +KMV C21 N20 C19 112.451 3.00 +KMV C21 N20 H19 109.524 3.00 +KMV C19 N20 H19 111.478 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -205,28 +254,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KMV const_39 N02 C02 C03 C04 180.000 10.0 2 -KMV const_sp2_sp2_2 N02 C02 N01 C06 180.000 5.0 2 -KMV sp2_sp2_3 N01 C02 N02 H17 0.000 5.0 2 -KMV const_31 F13 C13 C14 C15 180.000 10.0 2 -KMV const_26 C13 C14 C15 C17 180.000 10.0 2 -KMV const_23 C17 C15 C16 C11 180.000 10.0 2 -KMV other_tor_2 C18 C17 C15 C16 90.000 10.0 1 -KMV other_tor_1 C15 C17 C18 C19 180.000 10.0 1 -KMV sp3_sp3_13 C17 C18 C19 N20 180.000 10.0 3 -KMV sp3_sp3_8 C18 C19 N20 C21 -60.000 10.0 3 -KMV sp3_sp3_1 H14 C21 N20 C19 180.000 10.0 3 -KMV const_14 C02 C03 C04 C07 180.000 10.0 2 -KMV const_11 C07 C04 C05 C06 180.000 10.0 2 -KMV sp2_sp3_13 C03 C04 C07 H3 150.000 10.0 6 -KMV const_sp2_sp2_6 C04 C05 C06 C08 180.000 5.0 2 -KMV const_sp2_sp2_4 C08 C06 N01 C02 180.000 5.0 2 -KMV sp2_sp3_2 N01 C06 C08 C09 -90.000 10.0 6 -KMV sp3_sp3_16 C06 C08 C09 C11 180.000 10.0 3 -KMV sp2_sp3_8 C16 C11 C09 C08 -90.000 10.0 6 -KMV const_19 C09 C11 C16 C15 180.000 10.0 2 -KMV const_44 C09 C11 C12 F12 0.000 10.0 2 -KMV const_36 F12 C12 C13 F13 0.000 10.0 2 +KMV const_0 N02 C02 C03 C04 180.000 0.0 1 +KMV const_1 N02 C02 N01 C06 180.000 0.0 1 +KMV sp2_sp2_1 N01 C02 N02 H17 0.000 5.0 2 +KMV const_2 F13 C13 C14 C15 180.000 0.0 1 +KMV const_3 C13 C14 C15 C17 180.000 0.0 1 +KMV const_4 C17 C15 C16 C11 180.000 0.0 1 +KMV sp3_sp3_1 C18 C19 N20 C21 -60.000 10.0 3 +KMV sp3_sp3_2 H14 C21 N20 C19 180.000 10.0 3 +KMV const_5 C02 C03 C04 C07 180.000 0.0 1 +KMV const_6 C07 C04 C05 C06 180.000 0.0 1 +KMV sp2_sp3_1 C03 C04 C07 H3 150.000 20.0 6 +KMV const_7 C04 C05 C06 C08 180.000 0.0 1 +KMV const_8 C08 C06 N01 C02 180.000 0.0 1 +KMV sp2_sp3_2 N01 C06 C08 C09 -90.000 20.0 6 +KMV sp3_sp3_3 C06 C08 C09 C11 180.000 10.0 3 +KMV sp2_sp3_3 C16 C11 C09 C08 -90.000 20.0 6 +KMV const_9 C09 C11 C16 C15 180.000 0.0 1 +KMV const_10 C09 C11 C12 F12 0.000 0.0 1 +KMV const_11 F12 C12 C13 F13 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -235,58 +282,79 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -KMV chir_1 N20 C19 C21 H19 both +KMV chir_1 N20 C19 C21 H19 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -KMV plan-1 C02 0.020 -KMV plan-1 C03 0.020 -KMV plan-1 C04 0.020 -KMV plan-1 C05 0.020 -KMV plan-1 C06 0.020 -KMV plan-1 C07 0.020 -KMV plan-1 C08 0.020 -KMV plan-1 H1 0.020 -KMV plan-1 H2 0.020 -KMV plan-1 N01 0.020 -KMV plan-1 N02 0.020 -KMV plan-2 C09 0.020 -KMV plan-2 C11 0.020 -KMV plan-2 C12 0.020 -KMV plan-2 C13 0.020 -KMV plan-2 C14 0.020 -KMV plan-2 C15 0.020 -KMV plan-2 C16 0.020 -KMV plan-2 C17 0.020 -KMV plan-2 F12 0.020 -KMV plan-2 F13 0.020 -KMV plan-2 H10 0.020 -KMV plan-2 H11 0.020 -KMV plan-3 C02 0.020 -KMV plan-3 H17 0.020 -KMV plan-3 H18 0.020 -KMV plan-3 N02 0.020 +KMV plan-1 C02 0.020 +KMV plan-1 C03 0.020 +KMV plan-1 C04 0.020 +KMV plan-1 C05 0.020 +KMV plan-1 C06 0.020 +KMV plan-1 C07 0.020 +KMV plan-1 C08 0.020 +KMV plan-1 H1 0.020 +KMV plan-1 H2 0.020 +KMV plan-1 N01 0.020 +KMV plan-1 N02 0.020 +KMV plan-2 C09 0.020 +KMV plan-2 C11 0.020 +KMV plan-2 C12 0.020 +KMV plan-2 C13 0.020 +KMV plan-2 C14 0.020 +KMV plan-2 C15 0.020 +KMV plan-2 C16 0.020 +KMV plan-2 C17 0.020 +KMV plan-2 F12 0.020 +KMV plan-2 F13 0.020 +KMV plan-2 H10 0.020 +KMV plan-2 H11 0.020 +KMV plan-3 C02 0.020 +KMV plan-3 H17 0.020 +KMV plan-3 H18 0.020 +KMV plan-3 N02 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KMV ring-1 C02 YES +KMV ring-1 C03 YES +KMV ring-1 C04 YES +KMV ring-1 C05 YES +KMV ring-1 C06 YES +KMV ring-1 N01 YES +KMV ring-2 C11 YES +KMV ring-2 C12 YES +KMV ring-2 C13 YES +KMV ring-2 C14 YES +KMV ring-2 C15 YES +KMV ring-2 C16 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -KMV SMILES ACDLabs 12.01 c2(cc(C)cc(CCc1c(F)c(F)cc(c1)C#CCNC)n2)N -KMV InChI InChI 1.03 InChI=1S/C18H19F2N3/c1-12-8-15(23-17(21)9-12)6-5-14-10-13(4-3-7-22-2)11-16(19)18(14)20/h8-11,22H,5-7H2,1-2H3,(H2,21,23) -KMV InChIKey InChI 1.03 VPIZCATWBQGZCY-UHFFFAOYSA-N -KMV SMILES_CANONICAL CACTVS 3.385 CNCC#Cc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1 -KMV SMILES CACTVS 3.385 CNCC#Cc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1 -KMV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)C#CCNC -KMV SMILES "OpenEye OEToolkits" 2.0.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)C#CCNC +KMV SMILES ACDLabs 12.01 "c2(cc(C)cc(CCc1c(F)c(F)cc(c1)C#CCNC)n2)N" +KMV InChI InChI 1.03 "InChI=1S/C18H19F2N3/c1-12-8-15(23-17(21)9-12)6-5-14-10-13(4-3-7-22-2)11-16(19)18(14)20/h8-11,22H,5-7H2,1-2H3,(H2,21,23)" +KMV InChIKey InChI 1.03 VPIZCATWBQGZCY-UHFFFAOYSA-N +KMV SMILES_CANONICAL CACTVS 3.385 "CNCC#Cc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1" +KMV SMILES CACTVS 3.385 "CNCC#Cc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1" +KMV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)C#CCNC" +KMV SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)C#CCNC" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KMV acedrg 243 "dictionary generator" -KMV acedrg_database 11 "data source" -KMV rdkit 2017.03.2 "Chemoinformatics tool" -KMV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KMV acedrg 326 "dictionary generator" +KMV acedrg_database 12 "data source" +KMV rdkit 2023.03.3 "Chemoinformatics tool" +KMV servalcat 0.4.120 'optimization tool' diff --git a/k/KR1.cif b/k/KR1.cif index 54b0fbb38..6aae41f34 100644 --- a/k/KR1.cif +++ b/k/KR1.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,133 +7,191 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -KR1 KR1 3-({3-[(2-amino-6-fluoropyridin-4-yl)methyl]-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl}carbonyl)-5-methylbenzonitrile NON-POLYMER 51 31 . -# +KR1 KR1 "3-({3-[(2-amino-6-fluoropyridin-4-yl)methyl]-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl}carbonyl)-5-methylbenzonitrile" NON-POLYMER 51 31 . + data_comp_KR1 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KR1 C1 C CSP 0 8.609 10.513 22.147 -KR1 F1 F F 0 6.057 7.244 18.050 -KR1 N1 N NSP 0 8.425 9.802 23.032 -KR1 O1 O O 0 9.786 9.921 17.162 -KR1 C2 C CR16 0 9.158 12.730 21.245 -KR1 N2 N NR6 0 8.860 13.493 13.861 -KR1 O2 O O 0 11.060 13.708 13.453 -KR1 C3 C CR6 0 8.947 11.371 21.040 -KR1 N3 N NR6 0 7.979 12.273 15.678 -KR1 O3 O O 0 6.624 13.354 14.156 -KR1 C4 C CR16 0 9.062 10.847 19.758 -KR1 N4 N NH2 0 5.784 7.938 13.552 -KR1 C5 C CR6 0 9.391 11.678 18.680 -KR1 N5 N NRD6 0 5.927 7.618 15.820 -KR1 C6 C CR16 0 9.597 13.041 18.916 -KR1 C7 C CR6 0 9.483 13.579 20.196 -KR1 C8 C C 0 9.508 11.103 17.310 -KR1 C9 C CR6 0 9.302 11.956 16.087 -KR1 C10 C CH3 0 9.707 15.052 20.442 -KR1 C11 C CR6 0 10.413 12.421 15.357 -KR1 C12 C CR6 0 10.180 13.235 14.181 -KR1 C13 C CR6 0 7.748 13.058 14.541 -KR1 C14 C CH1 0 11.853 12.105 15.755 -KR1 C15 C CH3 0 12.583 11.291 14.685 -KR1 C16 C CH3 0 12.647 13.364 16.106 -KR1 C17 C CH2 0 6.794 11.791 16.432 -KR1 C18 C CR6 0 6.490 10.327 16.208 -KR1 C19 C CR16 0 6.277 9.831 14.928 -KR1 C20 C CR6 0 5.995 8.459 14.763 -KR1 C21 C CR6 0 6.133 8.113 17.019 -KR1 C22 C CR16 0 6.414 9.440 17.275 -KR1 H2 H H 0 9.081 13.090 22.114 -KR1 HN2 H H 0 8.704 13.994 13.136 -KR1 H4 H H 0 8.918 9.922 19.613 -KR1 HN4 H H 0 5.238 8.339 12.994 -KR1 HN4A H H 0 6.191 7.197 13.319 -KR1 H6 H H 0 9.819 13.615 18.201 -KR1 H10 H H 0 9.776 15.520 19.594 -KR1 H10A H H 0 10.528 15.176 20.945 -KR1 H10B H H 0 8.961 15.413 20.948 -KR1 H14 H H 0 11.835 11.546 16.572 -KR1 H15 H H 0 11.974 10.635 14.302 -KR1 H15A H H 0 13.339 10.830 15.090 -KR1 H15B H H 0 12.905 11.881 13.983 -KR1 H16 H H 0 12.081 13.978 16.606 -KR1 H16A H H 0 12.956 13.798 15.293 -KR1 H16B H H 0 13.415 13.119 16.652 -KR1 H17 H H 0 6.008 12.310 16.176 -KR1 H17A H H 0 6.934 11.947 17.385 -KR1 H19 H H 0 6.323 10.414 14.188 -KR1 H22 H H 0 6.556 9.759 18.151 +KR1 C1 C1 C CSP 0 9.505 10.387 22.180 +KR1 F1 F1 F F 0 6.020 7.366 18.117 +KR1 N1 N1 N NSP 0 9.612 9.678 23.071 +KR1 O1 O1 O O 0 10.090 10.024 17.137 +KR1 C2 C2 C CR16 0 9.087 12.621 21.272 +KR1 N2 N2 N NH1 0 8.883 13.474 13.796 +KR1 O2 O2 O O 0 11.058 13.645 13.298 +KR1 C3 C3 C CR6 0 9.369 11.281 21.058 +KR1 N3 N3 N NH0 0 8.020 12.334 15.672 +KR1 O3 O3 O O 0 6.661 13.396 14.154 +KR1 C4 C4 C CR16 0 9.529 10.798 19.767 +KR1 N4 N4 N NH2 0 5.703 7.957 13.613 +KR1 C5 C5 C CR6 0 9.372 11.645 18.673 +KR1 N5 N5 N N20 0 5.872 7.697 15.888 +KR1 C6 C6 C CR16 0 9.117 13.002 18.916 +KR1 C7 C7 C CR6 0 8.955 13.498 20.205 +KR1 C8 C8 C C 0 9.564 11.120 17.282 +KR1 C9 C9 C CR6 0 9.328 11.908 16.013 +KR1 C10 C10 C CH3 0 8.642 14.968 20.439 +KR1 C11 C11 C CR6 0 10.463 12.389 15.252 +KR1 C12 C12 C CR6 0 10.199 13.195 14.071 +KR1 C13 C13 C CR6 0 7.785 13.078 14.510 +KR1 C14 C14 C CH1 0 11.921 12.053 15.611 +KR1 C15 C15 C CH3 0 12.614 11.134 14.592 +KR1 C16 C16 C CH3 0 12.790 13.278 15.944 +KR1 C17 C17 C CH2 0 6.817 11.871 16.411 +KR1 C18 C18 C CR6 0 6.490 10.407 16.221 +KR1 C19 C19 C CR16 0 6.249 9.890 14.953 +KR1 C20 C20 C CR6 0 5.940 8.511 14.814 +KR1 C21 C21 C CR6 0 6.099 8.213 17.071 +KR1 C22 C22 C CR16 0 6.405 9.539 17.300 +KR1 H2 H2 H H 0 8.984 12.950 22.152 +KR1 HN2 HN2 H H 0 8.717 13.965 13.076 +KR1 H4 H4 H H 0 9.713 9.880 19.632 +KR1 HN4 HN4 H H 0 5.514 7.103 13.553 +KR1 HN4A HN4A H H 0 5.736 8.444 12.885 +KR1 H6 H6 H H 0 9.017 13.597 18.190 +KR1 H10 H10 H H 0 9.027 15.504 19.726 +KR1 H10A H10A H H 0 9.017 15.253 21.290 +KR1 H10B H10B H H 0 7.679 15.096 20.453 +KR1 H14 H14 H H 0 11.878 11.535 16.449 +KR1 H15 H15 H H 0 13.453 10.807 14.960 +KR1 H15A H15A H H 0 12.791 11.625 13.771 +KR1 H15B H15B H H 0 12.036 10.378 14.394 +KR1 H16 H16 H H 0 12.312 13.853 16.565 +KR1 H16A H16A H H 0 12.986 13.777 15.132 +KR1 H16B H16B H H 0 13.623 12.988 16.353 +KR1 H17 H17 H H 0 6.039 12.393 16.131 +KR1 H17A H17A H H 0 6.940 12.049 17.363 +KR1 H19 H19 H H 0 6.296 10.454 14.200 +KR1 H22 H22 H H 0 6.562 9.865 18.171 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KR1 C1 C(C[6a]C[6a]2)(N) +KR1 F1 F(C[6a]C[6a]N[6a]) +KR1 N1 N(CC[6a]) +KR1 O1 O(CC[6a]2) +KR1 C2 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +KR1 N2 N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<3>,2|C<4>} +KR1 O2 O(C[6a]C[6a]N[6a]) +KR1 C3 C[6a](C[6a]C[6a]H)2(CN){1|C<4>,2|C<3>} +KR1 N3 N[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(CC[6a]HH){1|C<3>,1|C<4>,1|H<1>} +KR1 O3 O(C[6a]N[6a]2) +KR1 C4 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +KR1 N4 N(C[6a]C[6a]N[6a])(H)2 +KR1 C5 C[6a](C[6a]C[6a]H)2(CC[6a]O){1|C<2>,1|C<3>,1|C<4>} +KR1 N5 N[6a](C[6a]C[6a]F)(C[6a]C[6a]N){1|C<3>,2|H<1>} +KR1 C6 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +KR1 C7 C[6a](C[6a]C[6a]H)2(CH3){1|C<2>,2|C<3>} +KR1 C8 C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(O) +KR1 C9 C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(CC[6a]O){1|N<3>,2|O<1>} +KR1 C10 C(C[6a]C[6a]2)(H)3 +KR1 C11 C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(CCCH){1|C<3>,1|C<4>,1|H<1>} +KR1 C12 C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,1|N<3>,1|O<1>} +KR1 C13 C[6a](N[6a]C[6a]C)(N[6a]C[6a]H)(O){1|O<1>,2|C<3>} +KR1 C14 C(C[6a]C[6a]2)(CH3)2(H) +KR1 C15 C(CC[6a]CH)(H)3 +KR1 C16 C(CC[6a]CH)(H)3 +KR1 C17 C(C[6a]C[6a]2)(N[6a]C[6a]2)(H)2 +KR1 C18 C[6a](C[6a]C[6a]H)2(CN[6a]HH){1|F<1>,1|N<2>,1|N<3>} +KR1 C19 C[6a](C[6a]C[6a]C)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>} +KR1 C20 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHH){1|C<3>,1|C<4>,1|F<1>} +KR1 C21 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(F){1|C<3>,1|C<4>,1|N<3>} +KR1 C22 C[6a](C[6a]C[6a]C)(C[6a]N[6a]F)(H){1|C<3>,1|H<1>} +KR1 H2 H(C[6a]C[6a]2) +KR1 HN2 H(N[6a]C[6a]2) +KR1 H4 H(C[6a]C[6a]2) +KR1 HN4 H(NC[6a]H) +KR1 HN4A H(NC[6a]H) +KR1 H6 H(C[6a]C[6a]2) +KR1 H10 H(CC[6a]HH) +KR1 H10A H(CC[6a]HH) +KR1 H10B H(CC[6a]HH) +KR1 H14 H(CC[6a]CC) +KR1 H15 H(CCHH) +KR1 H15A H(CCHH) +KR1 H15B H(CCHH) +KR1 H16 H(CCHH) +KR1 H16A H(CCHH) +KR1 H16B H(CCHH) +KR1 H17 H(CC[6a]N[6a]H) +KR1 H17A H(CC[6a]N[6a]H) +KR1 H19 H(C[6a]C[6a]2) +KR1 H22 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KR1 C1 C3 SINGLE n 1.441 0.0104 1.441 0.0104 -KR1 C1 N1 TRIPLE n 1.149 0.0200 1.149 0.0200 -KR1 F1 C21 SINGLE n 1.351 0.0129 1.351 0.0129 -KR1 O1 C8 DOUBLE n 1.222 0.0126 1.222 0.0126 -KR1 C2 C7 DOUBLE y 1.384 0.0100 1.384 0.0100 -KR1 C2 C3 SINGLE y 1.388 0.0100 1.388 0.0100 -KR1 N2 C12 SINGLE y 1.383 0.0100 1.383 0.0100 -KR1 N2 C13 SINGLE y 1.373 0.0100 1.373 0.0100 -KR1 O2 C12 DOUBLE n 1.234 0.0141 1.234 0.0141 -KR1 C3 C4 DOUBLE y 1.387 0.0100 1.387 0.0100 -KR1 N3 C13 SINGLE y 1.390 0.0106 1.390 0.0106 -KR1 N3 C9 SINGLE y 1.390 0.0144 1.390 0.0144 -KR1 N3 C17 SINGLE n 1.475 0.0100 1.475 0.0100 -KR1 O3 C13 DOUBLE n 1.222 0.0104 1.222 0.0104 -KR1 C4 C5 SINGLE y 1.393 0.0115 1.393 0.0115 -KR1 N4 C20 SINGLE n 1.335 0.0166 1.335 0.0166 -KR1 C5 C8 SINGLE n 1.485 0.0100 1.485 0.0100 -KR1 C5 C6 DOUBLE y 1.392 0.0100 1.392 0.0100 -KR1 N5 C20 DOUBLE y 1.345 0.0129 1.345 0.0129 -KR1 N5 C21 SINGLE y 1.310 0.0100 1.310 0.0100 -KR1 C6 C7 SINGLE y 1.388 0.0100 1.388 0.0100 -KR1 C7 C10 SINGLE n 1.509 0.0144 1.509 0.0144 -KR1 C8 C9 SINGLE n 1.482 0.0193 1.482 0.0193 -KR1 C9 C11 DOUBLE y 1.396 0.0100 1.396 0.0100 -KR1 C11 C12 SINGLE y 1.443 0.0100 1.443 0.0100 -KR1 C11 C14 SINGLE n 1.518 0.0100 1.518 0.0100 -KR1 C14 C15 SINGLE n 1.527 0.0115 1.527 0.0115 -KR1 C14 C16 SINGLE n 1.527 0.0115 1.527 0.0115 -KR1 C17 C18 SINGLE n 1.510 0.0100 1.510 0.0100 -KR1 C18 C19 DOUBLE y 1.385 0.0100 1.385 0.0100 -KR1 C18 C22 SINGLE y 1.385 0.0106 1.385 0.0106 -KR1 C19 C20 SINGLE y 1.398 0.0169 1.398 0.0169 -KR1 C21 C22 DOUBLE y 1.375 0.0149 1.375 0.0149 -KR1 C2 H2 SINGLE n 1.082 0.0130 0.944 0.0123 -KR1 N2 HN2 SINGLE n 1.016 0.0100 0.893 0.0200 -KR1 C4 H4 SINGLE n 1.082 0.0130 0.948 0.0147 -KR1 N4 HN4 SINGLE n 1.016 0.0100 0.877 0.0200 -KR1 N4 HN4A SINGLE n 1.016 0.0100 0.877 0.0200 -KR1 C6 H6 SINGLE n 1.082 0.0130 0.944 0.0147 -KR1 C10 H10 SINGLE n 1.089 0.0100 0.971 0.0135 -KR1 C10 H10A SINGLE n 1.089 0.0100 0.971 0.0135 -KR1 C10 H10B SINGLE n 1.089 0.0100 0.971 0.0135 -KR1 C14 H14 SINGLE n 1.089 0.0100 0.994 0.0142 -KR1 C15 H15 SINGLE n 1.089 0.0100 0.973 0.0141 -KR1 C15 H15A SINGLE n 1.089 0.0100 0.973 0.0141 -KR1 C15 H15B SINGLE n 1.089 0.0100 0.973 0.0141 -KR1 C16 H16 SINGLE n 1.089 0.0100 0.973 0.0141 -KR1 C16 H16A SINGLE n 1.089 0.0100 0.973 0.0141 -KR1 C16 H16B SINGLE n 1.089 0.0100 0.973 0.0141 -KR1 C17 H17 SINGLE n 1.089 0.0100 0.977 0.0114 -KR1 C17 H17A SINGLE n 1.089 0.0100 0.977 0.0114 -KR1 C19 H19 SINGLE n 1.082 0.0130 0.943 0.0168 -KR1 C22 H22 SINGLE n 1.082 0.0130 0.943 0.0168 +KR1 C1 C3 SINGLE n 1.441 0.0105 1.441 0.0105 +KR1 C1 N1 TRIPLE n 1.143 0.0104 1.143 0.0104 +KR1 F1 C21 SINGLE n 1.349 0.0178 1.349 0.0178 +KR1 O1 C8 DOUBLE n 1.221 0.0100 1.221 0.0100 +KR1 C2 C7 DOUBLE y 1.387 0.0100 1.387 0.0100 +KR1 C2 C3 SINGLE y 1.389 0.0100 1.389 0.0100 +KR1 N2 C12 SINGLE y 1.381 0.0122 1.381 0.0122 +KR1 N2 C13 SINGLE y 1.373 0.0100 1.373 0.0100 +KR1 O2 C12 DOUBLE n 1.238 0.0156 1.238 0.0156 +KR1 C3 C4 DOUBLE y 1.389 0.0100 1.389 0.0100 +KR1 N3 C13 SINGLE y 1.389 0.0143 1.389 0.0143 +KR1 N3 C9 SINGLE y 1.388 0.0146 1.388 0.0146 +KR1 N3 C17 SINGLE n 1.476 0.0100 1.476 0.0100 +KR1 O3 C13 DOUBLE n 1.221 0.0110 1.221 0.0110 +KR1 C4 C5 SINGLE y 1.389 0.0100 1.389 0.0100 +KR1 N4 C20 SINGLE n 1.338 0.0159 1.338 0.0159 +KR1 C5 C8 SINGLE n 1.488 0.0105 1.488 0.0105 +KR1 C5 C6 DOUBLE y 1.397 0.0100 1.397 0.0100 +KR1 N5 C20 DOUBLE y 1.347 0.0133 1.347 0.0133 +KR1 N5 C21 SINGLE y 1.311 0.0100 1.311 0.0100 +KR1 C6 C7 SINGLE y 1.388 0.0108 1.388 0.0108 +KR1 C7 C10 SINGLE n 1.519 0.0100 1.519 0.0100 +KR1 C8 C9 SINGLE n 1.492 0.0136 1.492 0.0136 +KR1 C9 C11 DOUBLE y 1.408 0.0164 1.408 0.0164 +KR1 C11 C12 SINGLE y 1.446 0.0112 1.446 0.0112 +KR1 C11 C14 SINGLE n 1.519 0.0120 1.519 0.0120 +KR1 C14 C15 SINGLE n 1.526 0.0144 1.526 0.0144 +KR1 C14 C16 SINGLE n 1.526 0.0144 1.526 0.0144 +KR1 C17 C18 SINGLE n 1.509 0.0100 1.509 0.0100 +KR1 C18 C19 DOUBLE y 1.389 0.0117 1.389 0.0117 +KR1 C18 C22 SINGLE y 1.385 0.0116 1.385 0.0116 +KR1 C19 C20 SINGLE y 1.418 0.0100 1.418 0.0100 +KR1 C21 C22 DOUBLE y 1.381 0.0100 1.381 0.0100 +KR1 C2 H2 SINGLE n 1.085 0.0150 0.945 0.0132 +KR1 N2 HN2 SINGLE n 1.013 0.0120 0.887 0.0200 +KR1 C4 H4 SINGLE n 1.085 0.0150 0.947 0.0149 +KR1 N4 HN4 SINGLE n 1.013 0.0120 0.875 0.0200 +KR1 N4 HN4A SINGLE n 1.013 0.0120 0.875 0.0200 +KR1 C6 H6 SINGLE n 1.085 0.0150 0.944 0.0149 +KR1 C10 H10 SINGLE n 1.092 0.0100 0.972 0.0144 +KR1 C10 H10A SINGLE n 1.092 0.0100 0.972 0.0144 +KR1 C10 H10B SINGLE n 1.092 0.0100 0.972 0.0144 +KR1 C14 H14 SINGLE n 1.092 0.0100 0.993 0.0145 +KR1 C15 H15 SINGLE n 1.092 0.0100 0.972 0.0148 +KR1 C15 H15A SINGLE n 1.092 0.0100 0.972 0.0148 +KR1 C15 H15B SINGLE n 1.092 0.0100 0.972 0.0148 +KR1 C16 H16 SINGLE n 1.092 0.0100 0.972 0.0148 +KR1 C16 H16A SINGLE n 1.092 0.0100 0.972 0.0148 +KR1 C16 H16B SINGLE n 1.092 0.0100 0.972 0.0148 +KR1 C17 H17 SINGLE n 1.092 0.0100 0.979 0.0125 +KR1 C17 H17A SINGLE n 1.092 0.0100 0.979 0.0125 +KR1 C19 H19 SINGLE n 1.085 0.0150 0.942 0.0153 +KR1 C22 H22 SINGLE n 1.085 0.0150 0.943 0.0169 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -142,95 +199,96 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KR1 C3 C1 N1 177.968 1.50 -KR1 C7 C2 C3 121.316 1.50 -KR1 C7 C2 H2 118.885 1.50 -KR1 C3 C2 H2 119.799 1.50 -KR1 C12 N2 C13 126.828 1.50 -KR1 C12 N2 HN2 117.273 1.81 -KR1 C13 N2 HN2 115.899 1.50 -KR1 C1 C3 C2 120.258 1.50 -KR1 C1 C3 C4 120.258 1.50 -KR1 C2 C3 C4 119.484 1.50 -KR1 C13 N3 C9 121.171 1.50 -KR1 C13 N3 C17 117.743 1.50 -KR1 C9 N3 C17 121.087 1.50 -KR1 C3 C4 C5 120.391 1.50 -KR1 C3 C4 H4 119.927 1.50 -KR1 C5 C4 H4 119.682 1.50 -KR1 C20 N4 HN4 119.818 1.59 -KR1 C20 N4 HN4A 119.818 1.59 -KR1 HN4 N4 HN4A 120.363 1.85 -KR1 C4 C5 C8 120.173 2.12 -KR1 C4 C5 C6 119.653 1.50 -KR1 C8 C5 C6 120.173 2.12 -KR1 C20 N5 C21 117.968 1.50 -KR1 C5 C6 C7 121.021 1.50 -KR1 C5 C6 H6 119.824 1.50 -KR1 C7 C6 H6 119.155 1.50 -KR1 C2 C7 C6 118.134 1.50 -KR1 C2 C7 C10 120.933 1.50 -KR1 C6 C7 C10 120.933 1.50 -KR1 O1 C8 C5 120.524 1.68 -KR1 O1 C8 C9 120.001 1.52 -KR1 C5 C8 C9 119.475 2.22 -KR1 N3 C9 C8 117.814 3.00 -KR1 N3 C9 C11 120.242 1.50 -KR1 C8 C9 C11 121.944 2.69 -KR1 C7 C10 H10 109.567 1.50 -KR1 C7 C10 H10A 109.567 1.50 -KR1 C7 C10 H10B 109.567 1.50 -KR1 H10 C10 H10A 109.348 1.50 -KR1 H10 C10 H10B 109.348 1.50 -KR1 H10A C10 H10B 109.348 1.50 -KR1 C9 C11 C12 118.981 1.50 -KR1 C9 C11 C14 121.626 1.50 -KR1 C12 C11 C14 119.393 1.50 -KR1 N2 C12 O2 118.951 1.50 -KR1 N2 C12 C11 116.469 1.50 -KR1 O2 C12 C11 124.580 1.50 -KR1 N2 C13 N3 116.309 1.50 -KR1 N2 C13 O3 122.028 1.50 -KR1 N3 C13 O3 121.664 1.50 -KR1 C11 C14 C15 111.728 1.50 -KR1 C11 C14 C16 111.728 1.50 -KR1 C11 C14 H14 107.644 1.50 -KR1 C15 C14 C16 110.194 1.50 -KR1 C15 C14 H14 107.649 1.50 -KR1 C16 C14 H14 107.649 1.50 -KR1 C14 C15 H15 109.530 1.50 -KR1 C14 C15 H15A 109.530 1.50 -KR1 C14 C15 H15B 109.530 1.50 -KR1 H15 C15 H15A 109.411 1.50 -KR1 H15 C15 H15B 109.411 1.50 -KR1 H15A C15 H15B 109.411 1.50 -KR1 C14 C16 H16 109.530 1.50 -KR1 C14 C16 H16A 109.530 1.50 -KR1 C14 C16 H16B 109.530 1.50 -KR1 H16 C16 H16A 109.411 1.50 -KR1 H16 C16 H16B 109.411 1.50 -KR1 H16A C16 H16B 109.411 1.50 -KR1 N3 C17 C18 113.143 1.57 -KR1 N3 C17 H17 108.883 1.50 -KR1 N3 C17 H17A 108.883 1.50 -KR1 C18 C17 H17 109.014 1.50 -KR1 C18 C17 H17A 109.014 1.50 -KR1 H17 C17 H17A 107.859 1.50 -KR1 C17 C18 C19 121.007 1.53 -KR1 C17 C18 C22 121.007 1.53 -KR1 C19 C18 C22 117.987 1.50 -KR1 C18 C19 C20 118.830 1.50 -KR1 C18 C19 H19 119.760 1.50 -KR1 C20 C19 H19 121.409 1.50 -KR1 N4 C20 N5 117.416 1.55 -KR1 N4 C20 C19 121.216 1.50 -KR1 N5 C20 C19 121.369 1.50 -KR1 F1 C21 N5 116.285 1.50 -KR1 F1 C21 C22 119.032 1.50 -KR1 N5 C21 C22 124.683 1.50 -KR1 C18 C22 C21 119.162 1.50 -KR1 C18 C22 H22 119.055 1.50 -KR1 C21 C22 H22 121.782 1.50 +KR1 C3 C1 N1 180.000 3.00 +KR1 C7 C2 C3 120.825 1.50 +KR1 C7 C2 H2 119.052 1.50 +KR1 C3 C2 H2 120.123 1.50 +KR1 C12 N2 C13 126.900 1.50 +KR1 C12 N2 HN2 117.264 3.00 +KR1 C13 N2 HN2 115.836 2.73 +KR1 C1 C3 C2 119.717 1.50 +KR1 C1 C3 C4 119.717 1.50 +KR1 C2 C3 C4 120.566 1.50 +KR1 C13 N3 C9 120.990 1.70 +KR1 C13 N3 C17 117.790 1.50 +KR1 C9 N3 C17 121.220 1.50 +KR1 C3 C4 C5 120.538 1.50 +KR1 C3 C4 H4 119.886 1.50 +KR1 C5 C4 H4 119.576 1.50 +KR1 C20 N4 HN4 119.693 3.00 +KR1 C20 N4 HN4A 119.693 3.00 +KR1 HN4 N4 HN4A 120.613 3.00 +KR1 C4 C5 C8 120.290 3.00 +KR1 C4 C5 C6 119.419 1.50 +KR1 C8 C5 C6 120.290 3.00 +KR1 C20 N5 C21 118.060 1.50 +KR1 C5 C6 C7 120.742 1.50 +KR1 C5 C6 H6 120.010 1.50 +KR1 C7 C6 H6 119.248 1.50 +KR1 C2 C7 C6 117.910 1.50 +KR1 C2 C7 C10 121.045 1.50 +KR1 C6 C7 C10 121.045 1.50 +KR1 O1 C8 C5 120.411 2.00 +KR1 O1 C8 C9 120.035 2.62 +KR1 C5 C8 C9 119.553 3.00 +KR1 N3 C9 C8 120.445 3.00 +KR1 N3 C9 C11 120.563 3.00 +KR1 C8 C9 C11 118.992 3.00 +KR1 C7 C10 H10 109.565 1.50 +KR1 C7 C10 H10A 109.565 1.50 +KR1 C7 C10 H10B 109.565 1.50 +KR1 H10 C10 H10A 109.334 1.91 +KR1 H10 C10 H10B 109.334 1.91 +KR1 H10A C10 H10B 109.334 1.91 +KR1 C9 C11 C12 118.933 1.50 +KR1 C9 C11 C14 121.555 1.50 +KR1 C12 C11 C14 119.512 1.50 +KR1 N2 C12 O2 119.137 1.50 +KR1 N2 C12 C11 116.459 1.50 +KR1 O2 C12 C11 124.404 1.50 +KR1 N2 C13 N3 116.154 1.50 +KR1 N2 C13 O3 122.119 1.50 +KR1 N3 C13 O3 121.727 1.50 +KR1 C11 C14 C15 113.350 2.02 +KR1 C11 C14 C16 113.350 2.02 +KR1 C11 C14 H14 105.548 3.00 +KR1 C15 C14 C16 110.205 1.68 +KR1 C15 C14 H14 107.636 1.50 +KR1 C16 C14 H14 107.636 1.50 +KR1 C14 C15 H15 109.530 1.50 +KR1 C14 C15 H15A 109.530 1.50 +KR1 C14 C15 H15B 109.530 1.50 +KR1 H15 C15 H15A 109.394 1.50 +KR1 H15 C15 H15B 109.394 1.50 +KR1 H15A C15 H15B 109.394 1.50 +KR1 C14 C16 H16 109.530 1.50 +KR1 C14 C16 H16A 109.530 1.50 +KR1 C14 C16 H16B 109.530 1.50 +KR1 H16 C16 H16A 109.394 1.50 +KR1 H16 C16 H16B 109.394 1.50 +KR1 H16A C16 H16B 109.394 1.50 +KR1 N3 C17 C18 113.165 2.29 +KR1 N3 C17 H17 108.801 1.50 +KR1 N3 C17 H17A 108.801 1.50 +KR1 C18 C17 H17 108.991 1.50 +KR1 C18 C17 H17A 108.991 1.50 +KR1 H17 C17 H17A 107.956 1.50 +KR1 C17 C18 C19 120.983 2.32 +KR1 C17 C18 C22 120.983 2.32 +KR1 C19 C18 C22 118.034 1.50 +KR1 C18 C19 C20 118.818 1.50 +KR1 C18 C19 H19 120.084 1.50 +KR1 C20 C19 H19 121.098 1.50 +KR1 N4 C20 N5 117.163 2.17 +KR1 N4 C20 C19 121.543 2.92 +KR1 N5 C20 C19 121.294 1.50 +KR1 F1 C21 N5 116.207 1.84 +KR1 F1 C21 C22 119.139 1.50 +KR1 N5 C21 C22 124.653 1.50 +KR1 C18 C22 C21 119.141 1.50 +KR1 C18 C22 H22 119.342 1.50 +KR1 C21 C22 H22 121.517 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -241,34 +299,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KR1 other_tor_1 N1 C1 C3 C2 90.000 10.0 1 -KR1 const_52 C3 C4 C5 C8 180.000 10.0 2 -KR1 sp2_sp2_3 N5 C20 N4 HN4 0.000 5.0 2 -KR1 const_49 C8 C5 C6 C7 180.000 10.0 2 -KR1 sp2_sp2_6 C4 C5 C8 O1 0.000 5.0 2 -KR1 const_22 N4 C20 N5 C21 180.000 10.0 2 -KR1 const_68 F1 C21 N5 C20 180.000 10.0 2 -KR1 const_44 C5 C6 C7 C10 180.000 10.0 2 -KR1 sp2_sp3_7 C2 C7 C10 H10 150.000 10.0 6 -KR1 sp2_sp2_11 O1 C8 C9 N3 0.000 5.0 2 -KR1 const_12 C14 C11 C9 C8 0.000 10.0 2 -KR1 const_sp2_sp2_8 C14 C11 C12 O2 0.000 5.0 2 -KR1 sp2_sp3_14 C9 C11 C14 C15 -90.000 10.0 6 -KR1 sp3_sp3_4 C16 C14 C15 H15 60.000 10.0 3 -KR1 sp3_sp3_10 C15 C14 C16 H16 180.000 10.0 3 -KR1 sp2_sp3_20 C19 C18 C17 N3 -90.000 10.0 6 -KR1 const_29 C17 C18 C19 C20 180.000 10.0 2 -KR1 const_33 C17 C18 C22 C21 180.000 10.0 2 -KR1 const_24 C18 C19 C20 N4 180.000 10.0 2 -KR1 const_37 F1 C21 C22 C18 180.000 10.0 2 -KR1 const_40 C3 C2 C7 C10 180.000 10.0 2 -KR1 const_60 C7 C2 C3 C1 180.000 10.0 2 -KR1 const_sp2_sp2_3 O2 C12 N2 C13 180.000 5.0 2 -KR1 const_65 O3 C13 N2 C12 180.000 10.0 2 -KR1 const_57 C1 C3 C4 C5 180.000 10.0 2 -KR1 const_16 C8 C9 N3 C17 0.000 10.0 2 -KR1 const_20 O3 C13 N3 C17 0.000 10.0 2 -KR1 sp2_sp3_2 C13 N3 C17 C18 -90.000 10.0 6 +KR1 const_0 C3 C4 C5 C8 180.000 0.0 1 +KR1 sp2_sp2_1 N5 C20 N4 HN4 0.000 5.0 2 +KR1 const_1 C8 C5 C6 C7 180.000 0.0 1 +KR1 sp2_sp2_2 C4 C5 C8 O1 0.000 5.0 2 +KR1 const_2 N4 C20 N5 C21 180.000 0.0 1 +KR1 const_3 F1 C21 N5 C20 180.000 0.0 1 +KR1 const_4 C5 C6 C7 C10 180.000 0.0 1 +KR1 sp2_sp3_1 C2 C7 C10 H10 150.000 20.0 6 +KR1 sp2_sp2_3 O1 C8 C9 N3 0.000 5.0 2 +KR1 const_5 C14 C11 C9 C8 0.000 0.0 1 +KR1 const_6 C14 C11 C12 O2 0.000 0.0 1 +KR1 sp2_sp3_2 C9 C11 C14 C15 -90.000 20.0 6 +KR1 sp3_sp3_1 C16 C14 C15 H15 60.000 10.0 3 +KR1 sp3_sp3_2 C15 C14 C16 H16 180.000 10.0 3 +KR1 sp2_sp3_3 C19 C18 C17 N3 -90.000 20.0 6 +KR1 const_7 C17 C18 C19 C20 180.000 0.0 1 +KR1 const_8 C17 C18 C22 C21 180.000 0.0 1 +KR1 const_9 C18 C19 C20 N4 180.000 0.0 1 +KR1 const_10 F1 C21 C22 C18 180.000 0.0 1 +KR1 const_11 C3 C2 C7 C10 180.000 0.0 1 +KR1 const_12 C7 C2 C3 C1 180.000 0.0 1 +KR1 const_13 O2 C12 N2 C13 180.000 0.0 1 +KR1 const_14 O3 C13 N2 C12 180.000 0.0 1 +KR1 const_15 C1 C3 C4 C5 180.000 0.0 1 +KR1 const_16 C8 C9 N3 C17 0.000 0.0 1 +KR1 const_17 O3 C13 N3 C17 0.000 0.0 1 +KR1 sp2_sp3_4 C13 N3 C17 C18 -90.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -277,73 +335,100 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -KR1 chir_1 C14 C11 C15 C16 both +KR1 chir_1 C14 C11 C15 C16 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -KR1 plan-1 C1 0.020 -KR1 plan-1 C10 0.020 -KR1 plan-1 C2 0.020 -KR1 plan-1 C3 0.020 -KR1 plan-1 C4 0.020 -KR1 plan-1 C5 0.020 -KR1 plan-1 C6 0.020 -KR1 plan-1 C7 0.020 -KR1 plan-1 C8 0.020 -KR1 plan-1 H2 0.020 -KR1 plan-1 H4 0.020 -KR1 plan-1 H6 0.020 -KR1 plan-2 C17 0.020 -KR1 plan-2 C18 0.020 -KR1 plan-2 C19 0.020 -KR1 plan-2 C20 0.020 -KR1 plan-2 C21 0.020 -KR1 plan-2 C22 0.020 -KR1 plan-2 F1 0.020 -KR1 plan-2 H19 0.020 -KR1 plan-2 H22 0.020 -KR1 plan-2 N4 0.020 -KR1 plan-2 N5 0.020 -KR1 plan-3 C11 0.020 -KR1 plan-3 C12 0.020 -KR1 plan-3 C13 0.020 -KR1 plan-3 C14 0.020 -KR1 plan-3 C17 0.020 -KR1 plan-3 C8 0.020 -KR1 plan-3 C9 0.020 -KR1 plan-3 HN2 0.020 -KR1 plan-3 N2 0.020 -KR1 plan-3 N3 0.020 -KR1 plan-3 O2 0.020 -KR1 plan-3 O3 0.020 -KR1 plan-4 C20 0.020 -KR1 plan-4 HN4 0.020 -KR1 plan-4 HN4A 0.020 -KR1 plan-4 N4 0.020 -KR1 plan-5 C5 0.020 -KR1 plan-5 C8 0.020 -KR1 plan-5 C9 0.020 -KR1 plan-5 O1 0.020 +KR1 plan-1 C1 0.020 +KR1 plan-1 C10 0.020 +KR1 plan-1 C2 0.020 +KR1 plan-1 C3 0.020 +KR1 plan-1 C4 0.020 +KR1 plan-1 C5 0.020 +KR1 plan-1 C6 0.020 +KR1 plan-1 C7 0.020 +KR1 plan-1 C8 0.020 +KR1 plan-1 H2 0.020 +KR1 plan-1 H4 0.020 +KR1 plan-1 H6 0.020 +KR1 plan-2 C17 0.020 +KR1 plan-2 C18 0.020 +KR1 plan-2 C19 0.020 +KR1 plan-2 C20 0.020 +KR1 plan-2 C21 0.020 +KR1 plan-2 C22 0.020 +KR1 plan-2 F1 0.020 +KR1 plan-2 H19 0.020 +KR1 plan-2 H22 0.020 +KR1 plan-2 N4 0.020 +KR1 plan-2 N5 0.020 +KR1 plan-3 C11 0.020 +KR1 plan-3 C12 0.020 +KR1 plan-3 C13 0.020 +KR1 plan-3 C14 0.020 +KR1 plan-3 C17 0.020 +KR1 plan-3 C8 0.020 +KR1 plan-3 C9 0.020 +KR1 plan-3 HN2 0.020 +KR1 plan-3 N2 0.020 +KR1 plan-3 N3 0.020 +KR1 plan-3 O2 0.020 +KR1 plan-3 O3 0.020 +KR1 plan-4 C20 0.020 +KR1 plan-4 HN4 0.020 +KR1 plan-4 HN4A 0.020 +KR1 plan-4 N4 0.020 +KR1 plan-5 C5 0.020 +KR1 plan-5 C8 0.020 +KR1 plan-5 C9 0.020 +KR1 plan-5 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KR1 ring-1 C2 YES +KR1 ring-1 C3 YES +KR1 ring-1 C4 YES +KR1 ring-1 C5 YES +KR1 ring-1 C6 YES +KR1 ring-1 C7 YES +KR1 ring-2 N5 YES +KR1 ring-2 C18 YES +KR1 ring-2 C19 YES +KR1 ring-2 C20 YES +KR1 ring-2 C21 YES +KR1 ring-2 C22 YES +KR1 ring-3 N2 YES +KR1 ring-3 N3 YES +KR1 ring-3 C9 YES +KR1 ring-3 C11 YES +KR1 ring-3 C12 YES +KR1 ring-3 C13 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -KR1 SMILES_CANONICAL CACTVS 3.352 CC(C)C1=C(N(Cc2cc(N)nc(F)c2)C(=O)NC1=O)C(=O)c3cc(C)cc(c3)C#N -KR1 SMILES CACTVS 3.352 CC(C)C1=C(N(Cc2cc(N)nc(F)c2)C(=O)NC1=O)C(=O)c3cc(C)cc(c3)C#N -KR1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 Cc1cc(cc(c1)C(=O)C2=C(C(=O)NC(=O)N2Cc3cc(nc(c3)F)N)C(C)C)C#N -KR1 SMILES "OpenEye OEToolkits" 1.7.0 Cc1cc(cc(c1)C(=O)C2=C(C(=O)NC(=O)N2Cc3cc(nc(c3)F)N)C(C)C)C#N -KR1 InChI InChI 1.03 InChI=1S/C22H20FN5O3/c1-11(2)18-19(20(29)15-5-12(3)4-13(6-15)9-24)28(22(31)27-21(18)30)10-14-7-16(23)26-17(25)8-14/h4-8,11H,10H2,1-3H3,(H2,25,26)(H,27,30,31) -KR1 InChIKey InChI 1.03 SORPAQIMHXALKW-UHFFFAOYSA-N +KR1 SMILES_CANONICAL CACTVS 3.352 "CC(C)C1=C(N(Cc2cc(N)nc(F)c2)C(=O)NC1=O)C(=O)c3cc(C)cc(c3)C#N" +KR1 SMILES CACTVS 3.352 "CC(C)C1=C(N(Cc2cc(N)nc(F)c2)C(=O)NC1=O)C(=O)c3cc(C)cc(c3)C#N" +KR1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cc(cc(c1)C(=O)C2=C(C(=O)NC(=O)N2Cc3cc(nc(c3)F)N)C(C)C)C#N" +KR1 SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cc(cc(c1)C(=O)C2=C(C(=O)NC(=O)N2Cc3cc(nc(c3)F)N)C(C)C)C#N" +KR1 InChI InChI 1.03 "InChI=1S/C22H20FN5O3/c1-11(2)18-19(20(29)15-5-12(3)4-13(6-15)9-24)28(22(31)27-21(18)30)10-14-7-16(23)26-17(25)8-14/h4-8,11H,10H2,1-3H3,(H2,25,26)(H,27,30,31)" +KR1 InChIKey InChI 1.03 SORPAQIMHXALKW-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KR1 acedrg 243 "dictionary generator" -KR1 acedrg_database 11 "data source" -KR1 rdkit 2017.03.2 "Chemoinformatics tool" -KR1 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KR1 acedrg 326 "dictionary generator" +KR1 acedrg_database 12 "data source" +KR1 rdkit 2023.03.3 "Chemoinformatics tool" +KR1 servalcat 0.4.120 'optimization tool' diff --git a/k/KRJ.cif b/k/KRJ.cif index 9f362899f..a65dee9ef 100644 --- a/k/KRJ.cif +++ b/k/KRJ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,138 +7,198 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -KRJ KRJ 4-cyano-N-(2-cyclohex-1-en-1-yl-4-piperidin-4-ylphenyl)-1H-imidazole-2-carboxamide NON-POLYMER 53 28 . -# +KRJ KRJ "4-cyano-N-(2-cyclohex-1-en-1-yl-4-piperidin-4-ylphenyl)-1H-imidazole-2-carboxamide" NON-POLYMER 53 28 . + data_comp_KRJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KRJ N01 N NSP 0 8.060 24.117 5.304 -KRJ C02 C CSP 0 8.562 24.792 6.087 -KRJ C03 C CR5 0 9.185 25.642 7.033 -KRJ C04 C CR15 0 10.450 25.564 7.580 -KRJ N05 N NR5 0 10.560 26.613 8.431 -KRJ C06 C CR5 0 9.396 27.296 8.394 -KRJ N07 N NRD5 0 8.549 26.721 7.548 -KRJ C08 C C 0 9.139 28.506 9.187 -KRJ O09 O O 0 10.056 29.111 9.728 -KRJ N10 N NH1 0 7.831 28.870 9.255 -KRJ C11 C CR6 0 7.277 29.904 10.050 -KRJ C12 C CR16 0 7.430 29.826 11.436 -KRJ C13 C CR16 0 6.904 30.819 12.248 -KRJ C14 C CR6 0 6.215 31.905 11.714 -KRJ C15 C CR16 0 6.063 31.984 10.330 -KRJ C16 C CR6 0 6.587 30.996 9.486 -KRJ C17 C CR6 0 6.399 31.109 8.011 -KRJ C18 C CR16 0 5.171 31.048 7.450 -KRJ C19 C CH2 0 4.886 31.436 6.028 -KRJ C20 C CH2 0 6.109 31.366 5.171 -KRJ C21 C CH2 0 7.324 31.932 5.810 -KRJ C22 C CH2 0 7.608 31.299 7.156 -KRJ C23 C CH1 0 5.643 32.984 12.616 -KRJ C24 C CH2 0 4.116 33.007 12.624 -KRJ C25 C CH2 0 3.566 34.314 13.166 -KRJ N26 N NT1 0 4.530 35.002 14.034 -KRJ C27 C CH2 0 5.739 35.406 13.302 -KRJ C28 C CH2 0 6.185 34.372 12.285 -KRJ H04 H H 0 11.114 24.920 7.408 -KRJ HN05 H H 0 11.264 26.822 8.928 -KRJ HN10 H H 0 7.259 28.427 8.761 -KRJ H12 H H 0 7.892 29.101 11.812 -KRJ H13 H H 0 7.015 30.753 13.179 -KRJ H15 H H 0 5.598 32.715 9.959 -KRJ H18 H H 0 4.460 30.748 7.978 -KRJ H19A H H 0 4.529 32.352 6.008 -KRJ H19 H H 0 4.198 30.838 5.661 -KRJ H20A H H 0 5.936 31.847 4.336 -KRJ H20 H H 0 6.278 30.429 4.942 -KRJ H21A H H 0 7.208 32.891 5.927 -KRJ H21 H H 0 8.089 31.794 5.224 -KRJ H22A H H 0 8.030 30.429 7.013 -KRJ H22 H H 0 8.248 31.857 7.639 -KRJ H23 H H 0 5.936 32.770 13.540 -KRJ H24 H H 0 3.786 32.875 11.719 -KRJ H24A H H 0 3.790 32.272 13.171 -KRJ H25A H H 0 2.734 34.133 13.686 -KRJ H25 H H 0 3.330 34.915 12.405 -KRJ HN26 H H 0 4.141 35.733 14.361 -KRJ H27 H H 0 6.474 35.561 13.959 -KRJ H27A H H 0 5.557 36.270 12.836 -KRJ H28 H H 0 5.874 34.636 11.403 -KRJ H28A H H 0 7.156 34.339 12.265 +KRJ N01 N01 N NSP 0 7.976 24.371 5.087 +KRJ C02 C02 C CSP 0 8.485 24.917 5.951 +KRJ C03 C03 C CR5 0 9.118 25.598 7.026 +KRJ C04 C04 C CR15 0 10.336 25.317 7.615 +KRJ N05 N05 N NH1 0 10.505 26.242 8.589 +KRJ C06 C06 C CR5 0 9.410 27.041 8.571 +KRJ N07 N07 N N20 0 8.566 26.660 7.624 +KRJ C08 C08 C C 0 9.238 28.177 9.497 +KRJ O09 O09 O O 0 10.119 28.467 10.297 +KRJ N10 N10 N NH1 0 8.061 28.850 9.353 +KRJ C11 C11 C CR6 0 7.461 29.961 10.019 +KRJ C12 C12 C CR16 0 7.617 29.951 11.404 +KRJ C13 C13 C CR16 0 7.043 30.926 12.191 +KRJ C14 C14 C CR6 0 6.237 31.909 11.641 +KRJ C15 C15 C CR16 0 6.036 31.891 10.259 +KRJ C16 C16 C CR6 0 6.556 30.897 9.397 +KRJ C17 C17 C CR6 0 6.291 31.026 7.920 +KRJ C18 C18 C CR16 0 5.066 31.454 7.437 +KRJ C19 C19 C CH2 0 4.780 31.828 6.007 +KRJ C20 C20 C CH2 0 5.742 31.197 5.033 +KRJ C21 C21 C CH2 0 7.173 31.131 5.474 +KRJ C22 C22 C CH2 0 7.346 30.597 6.910 +KRJ C23 C23 C CH1 0 5.608 32.973 12.537 +KRJ C24 C24 C CH2 0 4.077 33.068 12.471 +KRJ C25 C25 C CH2 0 3.504 34.163 13.370 +KRJ N26 N26 N N31 0 4.468 35.005 14.103 +KRJ C27 C27 C CH2 0 5.638 35.408 13.301 +KRJ C28 C28 C CH2 0 6.214 34.368 12.339 +KRJ H04 H04 H H 0 10.943 24.624 7.396 +KRJ HN05 HN05 H H 0 11.196 26.305 9.131 +KRJ HN10 HN10 H H 0 7.504 28.472 8.804 +KRJ H12 H12 H H 0 8.157 29.295 11.806 +KRJ H13 H13 H H 0 7.199 30.917 13.118 +KRJ H15 H15 H H 0 5.490 32.565 9.895 +KRJ H18 H18 H H 0 4.348 31.493 8.036 +KRJ H19A H19A H H 0 4.827 32.804 5.916 +KRJ H19 H19 H H 0 3.866 31.554 5.780 +KRJ H20A H20A H H 0 5.690 31.703 4.195 +KRJ H20 H20 H H 0 5.422 30.287 4.851 +KRJ H21A H21A H H 0 7.565 32.027 5.417 +KRJ H21 H21 H H 0 7.667 30.551 4.858 +KRJ H22A H22A H H 0 7.353 29.617 6.870 +KRJ H22 H22 H H 0 8.228 30.870 7.247 +KRJ H23 H23 H H 0 5.829 32.701 13.466 +KRJ H24 H24 H H 0 3.693 32.205 12.737 +KRJ H24A H24A H H 0 3.803 33.244 11.546 +KRJ H25A H25A H H 0 2.903 33.735 14.037 +KRJ H25 H25 H H 0 2.939 34.761 12.810 +KRJ HN26 HN26 H H 0 4.737 34.584 14.842 +KRJ H27 H27 H H 0 6.359 35.684 13.929 +KRJ H27A H27A H H 0 5.386 36.214 12.774 +KRJ H28 H28 H H 0 6.055 34.663 11.417 +KRJ H28A H28A H H 0 7.184 34.316 12.472 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KRJ N01 N(CC[5a]) +KRJ C02 C(C[5a]C[5a]N[5a])(N) +KRJ C03 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CN){1|C<3>,1|H<1>} +KRJ C04 C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|C<3>} +KRJ N05 N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<2>} +KRJ C06 C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CNO){1|C<2>,1|H<1>} +KRJ N07 N[5a](C[5a]C[5a]C)(C[5a]N[5a]C){2|H<1>} +KRJ C08 C(C[5a]N[5a]2)(NC[6a]H)(O) +KRJ O09 O(CC[5a]N) +KRJ N10 N(C[6a]C[6a]2)(CC[5a]O)(H) +KRJ C11 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(NCH){1|C<4>,2|C<3>,2|H<1>} +KRJ C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<4>,2|C<3>} +KRJ C13 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<3>,1|N<3>,2|C<4>,2|H<1>} +KRJ C14 C[6a](C[6a]C[6a]H)2(C[6]C[6]2H){2|C<3>,2|C<4>,5|H<1>} +KRJ C15 C[6a](C[6a]C[6a]C[6])2(H){1|N<3>,2|C<3>,2|H<1>,3|C<4>} +KRJ C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(C[6]C[6]2){1|C<3>,3|C<4>,4|H<1>} +KRJ C17 C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]H){1|C<4>,1|N<3>,2|C<3>,5|H<1>} +KRJ C18 C[6](C[6]C[6a]C[6])(C[6]C[6]HH)(H){1|C<4>,2|C<3>,4|H<1>} +KRJ C19 C[6](C[6]C[6]HH)(C[6]C[6]H)(H)2{1|C<3>,1|C<4>,2|H<1>} +KRJ C20 C[6](C[6]C[6]HH)2(H)2{1|C<3>,3|H<1>} +KRJ C21 C[6](C[6]C[6]HH)2(H)2{2|C<3>,2|H<1>} +KRJ C22 C[6](C[6]C[6a]C[6])(C[6]C[6]HH)(H)2{1|C<4>,2|C<3>,3|H<1>} +KRJ C23 C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(H){1|N<3>,2|C<3>,6|H<1>} +KRJ C24 C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(H)2{1|C<4>,2|C<3>,3|H<1>} +KRJ C25 C[6](C[6]C[6]HH)(N[6]C[6]H)(H)2{1|C<3>,1|C<4>,3|H<1>} +KRJ N26 N[6](C[6]C[6]HH)2(H){1|C<4>,4|H<1>} +KRJ C27 C[6](C[6]C[6]HH)(N[6]C[6]H)(H)2{1|C<3>,1|C<4>,3|H<1>} +KRJ C28 C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(H)2{1|C<4>,2|C<3>,3|H<1>} +KRJ H04 H(C[5a]C[5a]N[5a]) +KRJ HN05 H(N[5a]C[5a]2) +KRJ HN10 H(NC[6a]C) +KRJ H12 H(C[6a]C[6a]2) +KRJ H13 H(C[6a]C[6a]2) +KRJ H15 H(C[6a]C[6a]2) +KRJ H18 H(C[6]C[6]2) +KRJ H19A H(C[6]C[6]2H) +KRJ H19 H(C[6]C[6]2H) +KRJ H20A H(C[6]C[6]2H) +KRJ H20 H(C[6]C[6]2H) +KRJ H21A H(C[6]C[6]2H) +KRJ H21 H(C[6]C[6]2H) +KRJ H22A H(C[6]C[6]2H) +KRJ H22 H(C[6]C[6]2H) +KRJ H23 H(C[6]C[6a]C[6]2) +KRJ H24 H(C[6]C[6]2H) +KRJ H24A H(C[6]C[6]2H) +KRJ H25A H(C[6]C[6]N[6]H) +KRJ H25 H(C[6]C[6]N[6]H) +KRJ HN26 H(N[6]C[6]2) +KRJ H27 H(C[6]C[6]N[6]H) +KRJ H27A H(C[6]C[6]N[6]H) +KRJ H28 H(C[6]C[6]2H) +KRJ H28A H(C[6]C[6]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KRJ N01 C02 TRIPLE n 1.149 0.0200 1.149 0.0200 -KRJ C02 C03 SINGLE n 1.416 0.0100 1.416 0.0100 -KRJ C03 N07 SINGLE y 1.361 0.0200 1.361 0.0200 -KRJ C03 C04 DOUBLE y 1.385 0.0125 1.385 0.0125 -KRJ C04 N05 SINGLE y 1.355 0.0131 1.355 0.0131 -KRJ N05 C06 SINGLE y 1.347 0.0100 1.347 0.0100 -KRJ C06 N07 DOUBLE y 1.325 0.0100 1.325 0.0100 -KRJ C06 C08 SINGLE n 1.462 0.0165 1.462 0.0165 -KRJ C08 N10 SINGLE n 1.355 0.0100 1.355 0.0100 -KRJ C08 O09 DOUBLE n 1.224 0.0100 1.224 0.0100 -KRJ N10 C11 SINGLE n 1.415 0.0118 1.415 0.0118 -KRJ C11 C16 SINGLE y 1.403 0.0123 1.403 0.0123 -KRJ C11 C12 DOUBLE y 1.393 0.0100 1.393 0.0100 -KRJ C12 C13 SINGLE y 1.383 0.0100 1.383 0.0100 -KRJ C13 C14 DOUBLE y 1.387 0.0100 1.387 0.0100 -KRJ C14 C15 SINGLE y 1.389 0.0106 1.389 0.0106 -KRJ C14 C23 SINGLE n 1.515 0.0100 1.515 0.0100 -KRJ C15 C16 DOUBLE y 1.396 0.0115 1.396 0.0115 -KRJ C16 C17 SINGLE n 1.490 0.0100 1.490 0.0100 -KRJ C17 C22 SINGLE n 1.483 0.0200 1.483 0.0200 -KRJ C17 C18 DOUBLE n 1.346 0.0200 1.346 0.0200 -KRJ C18 C19 SINGLE n 1.500 0.0100 1.500 0.0100 -KRJ C19 C20 SINGLE n 1.486 0.0200 1.486 0.0200 -KRJ C20 C21 SINGLE n 1.474 0.0200 1.474 0.0200 -KRJ C21 C22 SINGLE n 1.510 0.0119 1.510 0.0119 -KRJ C23 C28 SINGLE n 1.524 0.0100 1.524 0.0100 -KRJ C23 C24 SINGLE n 1.524 0.0100 1.524 0.0100 -KRJ C24 C25 SINGLE n 1.515 0.0100 1.515 0.0100 -KRJ C25 N26 SINGLE n 1.467 0.0100 1.467 0.0100 -KRJ N26 C27 SINGLE n 1.467 0.0100 1.467 0.0100 -KRJ C27 C28 SINGLE n 1.515 0.0100 1.515 0.0100 -KRJ C04 H04 SINGLE n 1.082 0.0130 0.941 0.0142 -KRJ N05 HN05 SINGLE n 1.016 0.0100 0.887 0.0200 -KRJ N10 HN10 SINGLE n 1.016 0.0100 0.874 0.0200 -KRJ C12 H12 SINGLE n 1.082 0.0130 0.938 0.0167 -KRJ C13 H13 SINGLE n 1.082 0.0130 0.940 0.0134 -KRJ C15 H15 SINGLE n 1.082 0.0130 0.942 0.0177 -KRJ C18 H18 SINGLE n 1.082 0.0130 0.935 0.0108 -KRJ C19 H19A SINGLE n 1.089 0.0100 0.983 0.0174 -KRJ C19 H19 SINGLE n 1.089 0.0100 0.983 0.0174 -KRJ C20 H20A SINGLE n 1.089 0.0100 0.979 0.0172 -KRJ C20 H20 SINGLE n 1.089 0.0100 0.979 0.0172 -KRJ C21 H21A SINGLE n 1.089 0.0100 0.973 0.0170 -KRJ C21 H21 SINGLE n 1.089 0.0100 0.973 0.0170 -KRJ C22 H22A SINGLE n 1.089 0.0100 0.977 0.0100 -KRJ C22 H22 SINGLE n 1.089 0.0100 0.977 0.0100 -KRJ C23 H23 SINGLE n 1.089 0.0100 0.993 0.0119 -KRJ C24 H24 SINGLE n 1.089 0.0100 0.972 0.0100 -KRJ C24 H24A SINGLE n 1.089 0.0100 0.972 0.0100 -KRJ C25 H25A SINGLE n 1.089 0.0100 0.998 0.0200 -KRJ C25 H25 SINGLE n 1.089 0.0100 0.998 0.0200 -KRJ N26 HN26 SINGLE n 1.036 0.0160 0.890 0.0200 -KRJ C27 H27 SINGLE n 1.089 0.0100 0.998 0.0200 -KRJ C27 H27A SINGLE n 1.089 0.0100 0.998 0.0200 -KRJ C28 H28 SINGLE n 1.089 0.0100 0.972 0.0100 -KRJ C28 H28A SINGLE n 1.089 0.0100 0.972 0.0100 +KRJ N01 C02 TRIPLE n 1.141 0.0100 1.141 0.0100 +KRJ C02 C03 SINGLE n 1.422 0.0100 1.422 0.0100 +KRJ C03 N07 SINGLE y 1.339 0.0200 1.339 0.0200 +KRJ C03 C04 DOUBLE y 1.387 0.0200 1.387 0.0200 +KRJ C04 N05 SINGLE y 1.356 0.0143 1.356 0.0143 +KRJ N05 C06 SINGLE y 1.350 0.0200 1.350 0.0200 +KRJ C06 N07 DOUBLE y 1.322 0.0130 1.322 0.0130 +KRJ C06 C08 SINGLE n 1.471 0.0113 1.471 0.0113 +KRJ C08 N10 SINGLE n 1.355 0.0100 1.355 0.0100 +KRJ C08 O09 DOUBLE n 1.224 0.0100 1.224 0.0100 +KRJ N10 C11 SINGLE n 1.415 0.0133 1.415 0.0133 +KRJ C11 C16 SINGLE y 1.408 0.0158 1.408 0.0158 +KRJ C11 C12 DOUBLE y 1.390 0.0100 1.390 0.0100 +KRJ C12 C13 SINGLE y 1.384 0.0100 1.384 0.0100 +KRJ C13 C14 DOUBLE y 1.388 0.0100 1.388 0.0100 +KRJ C14 C15 SINGLE y 1.393 0.0100 1.393 0.0100 +KRJ C14 C23 SINGLE n 1.516 0.0100 1.516 0.0100 +KRJ C15 C16 DOUBLE y 1.396 0.0132 1.396 0.0132 +KRJ C16 C17 SINGLE n 1.489 0.0100 1.489 0.0100 +KRJ C17 C22 SINGLE n 1.484 0.0200 1.484 0.0200 +KRJ C17 C18 DOUBLE n 1.346 0.0200 1.346 0.0200 +KRJ C18 C19 SINGLE n 1.501 0.0100 1.501 0.0100 +KRJ C19 C20 SINGLE n 1.490 0.0200 1.490 0.0200 +KRJ C20 C21 SINGLE n 1.480 0.0200 1.480 0.0200 +KRJ C21 C22 SINGLE n 1.522 0.0200 1.522 0.0200 +KRJ C23 C28 SINGLE n 1.525 0.0100 1.525 0.0100 +KRJ C23 C24 SINGLE n 1.525 0.0100 1.525 0.0100 +KRJ C24 C25 SINGLE n 1.515 0.0132 1.515 0.0132 +KRJ C25 N26 SINGLE n 1.467 0.0100 1.467 0.0100 +KRJ N26 C27 SINGLE n 1.467 0.0100 1.467 0.0100 +KRJ C27 C28 SINGLE n 1.515 0.0132 1.515 0.0132 +KRJ C04 H04 SINGLE n 1.085 0.0150 0.947 0.0200 +KRJ N05 HN05 SINGLE n 1.013 0.0120 0.880 0.0200 +KRJ N10 HN10 SINGLE n 1.013 0.0120 0.871 0.0200 +KRJ C12 H12 SINGLE n 1.085 0.0150 0.942 0.0172 +KRJ C13 H13 SINGLE n 1.085 0.0150 0.940 0.0142 +KRJ C15 H15 SINGLE n 1.085 0.0150 0.942 0.0153 +KRJ C18 H18 SINGLE n 1.085 0.0150 0.936 0.0179 +KRJ C19 H19A SINGLE n 1.092 0.0100 0.981 0.0116 +KRJ C19 H19 SINGLE n 1.092 0.0100 0.981 0.0116 +KRJ C20 H20A SINGLE n 1.092 0.0100 0.981 0.0148 +KRJ C20 H20 SINGLE n 1.092 0.0100 0.981 0.0148 +KRJ C21 H21A SINGLE n 1.092 0.0100 0.980 0.0144 +KRJ C21 H21 SINGLE n 1.092 0.0100 0.980 0.0144 +KRJ C22 H22A SINGLE n 1.092 0.0100 0.983 0.0148 +KRJ C22 H22 SINGLE n 1.092 0.0100 0.983 0.0148 +KRJ C23 H23 SINGLE n 1.092 0.0100 0.992 0.0107 +KRJ C24 H24 SINGLE n 1.092 0.0100 0.981 0.0120 +KRJ C24 H24A SINGLE n 1.092 0.0100 0.981 0.0120 +KRJ C25 H25A SINGLE n 1.092 0.0100 0.995 0.0200 +KRJ C25 H25 SINGLE n 1.092 0.0100 0.995 0.0200 +KRJ N26 HN26 SINGLE n 1.018 0.0520 0.884 0.0200 +KRJ C27 H27 SINGLE n 1.092 0.0100 0.995 0.0200 +KRJ C27 H27A SINGLE n 1.092 0.0100 0.995 0.0200 +KRJ C28 H28 SINGLE n 1.092 0.0100 0.981 0.0120 +KRJ C28 H28A SINGLE n 1.092 0.0100 0.981 0.0120 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -147,107 +206,108 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KRJ N01 C02 C03 178.257 1.50 -KRJ C02 C03 N07 121.511 1.50 -KRJ C02 C03 C04 128.618 2.67 -KRJ N07 C03 C04 109.871 1.50 -KRJ C03 C04 N05 107.223 2.30 -KRJ C03 C04 H04 127.361 1.50 -KRJ N05 C04 H04 125.416 1.72 -KRJ C04 N05 C06 107.037 1.50 -KRJ C04 N05 HN05 127.064 1.94 -KRJ C06 N05 HN05 125.899 3.00 -KRJ N05 C06 N07 109.399 1.50 -KRJ N05 C06 C08 124.724 2.91 -KRJ N07 C06 C08 125.877 1.50 -KRJ C03 N07 C06 106.469 1.65 -KRJ C06 C08 N10 113.729 1.50 -KRJ C06 C08 O09 121.564 1.50 -KRJ N10 C08 O09 124.706 1.50 -KRJ C08 N10 C11 126.769 2.35 -KRJ C08 N10 HN10 117.206 1.92 -KRJ C11 N10 HN10 116.025 2.05 -KRJ N10 C11 C16 121.240 1.50 -KRJ N10 C11 C12 118.702 3.00 -KRJ C16 C11 C12 120.058 1.50 -KRJ C11 C12 C13 119.929 1.50 -KRJ C11 C12 H12 119.716 1.50 -KRJ C13 C12 H12 120.355 1.50 -KRJ C12 C13 C14 121.256 1.50 -KRJ C12 C13 H13 119.323 1.50 -KRJ C14 C13 H13 119.421 1.50 -KRJ C13 C14 C15 118.537 1.50 -KRJ C13 C14 C23 120.819 1.50 -KRJ C15 C14 C23 120.643 1.53 -KRJ C14 C15 C16 120.594 1.50 -KRJ C14 C15 H15 119.585 1.50 -KRJ C16 C15 H15 119.821 1.50 -KRJ C11 C16 C15 119.625 1.80 -KRJ C11 C16 C17 120.152 1.71 -KRJ C15 C16 C17 120.223 1.50 -KRJ C16 C17 C22 117.897 1.50 -KRJ C16 C17 C18 121.412 1.50 -KRJ C22 C17 C18 120.691 1.50 -KRJ C17 C18 C19 124.162 1.97 -KRJ C17 C18 H18 117.813 1.50 -KRJ C19 C18 H18 118.025 1.50 -KRJ C18 C19 C20 111.934 1.50 -KRJ C18 C19 H19A 109.275 1.50 -KRJ C18 C19 H19 109.275 1.50 -KRJ C20 C19 H19A 109.281 1.50 -KRJ C20 C19 H19 109.281 1.50 -KRJ H19A C19 H19 107.871 1.50 -KRJ C19 C20 C21 114.117 3.00 -KRJ C19 C20 H20A 109.193 1.50 -KRJ C19 C20 H20 109.193 1.50 -KRJ C21 C20 H20A 109.386 1.50 -KRJ C21 C20 H20 109.386 1.50 -KRJ H20A C20 H20 108.036 1.50 -KRJ C20 C21 C22 111.486 1.50 -KRJ C20 C21 H21A 109.386 1.50 -KRJ C20 C21 H21 109.386 1.50 -KRJ C22 C21 H21A 109.288 1.50 -KRJ C22 C21 H21 109.288 1.50 -KRJ H21A C21 H21 108.036 1.50 -KRJ C17 C22 C21 113.359 2.80 -KRJ C17 C22 H22A 108.937 1.50 -KRJ C17 C22 H22 108.937 1.50 -KRJ C21 C22 H22A 109.163 1.50 -KRJ C21 C22 H22 109.163 1.50 -KRJ H22A C22 H22 107.655 1.50 -KRJ C14 C23 C28 112.714 2.22 -KRJ C14 C23 C24 112.714 2.22 -KRJ C14 C23 H23 106.868 1.86 -KRJ C28 C23 C24 109.609 1.50 -KRJ C28 C23 H23 107.433 1.50 -KRJ C24 C23 H23 107.433 1.50 -KRJ C23 C24 C25 111.074 1.50 -KRJ C23 C24 H24 109.294 1.50 -KRJ C23 C24 H24A 109.294 1.50 -KRJ C25 C24 H24 109.398 1.50 -KRJ C25 C24 H24A 109.398 1.50 -KRJ H24 C24 H24A 108.150 1.50 -KRJ C24 C25 N26 111.116 1.92 -KRJ C24 C25 H25A 109.572 1.50 -KRJ C24 C25 H25 109.572 1.50 -KRJ N26 C25 H25A 109.046 1.50 -KRJ N26 C25 H25 109.046 1.50 -KRJ H25A C25 H25 108.210 1.50 -KRJ C25 N26 C27 111.207 1.50 -KRJ C25 N26 HN26 108.409 1.90 -KRJ C27 N26 HN26 108.409 1.90 -KRJ N26 C27 C28 111.116 1.92 -KRJ N26 C27 H27 109.046 1.50 -KRJ N26 C27 H27A 109.046 1.50 -KRJ C28 C27 H27 109.572 1.50 -KRJ C28 C27 H27A 109.572 1.50 -KRJ H27 C27 H27A 108.210 1.50 -KRJ C23 C28 C27 111.074 1.50 -KRJ C23 C28 H28 109.294 1.50 -KRJ C23 C28 H28A 109.294 1.50 -KRJ C27 C28 H28 109.398 1.50 -KRJ C27 C28 H28A 109.398 1.50 -KRJ H28 C28 H28A 108.150 1.50 +KRJ N01 C02 C03 180.000 3.00 +KRJ C02 C03 N07 122.273 1.50 +KRJ C02 C03 C04 127.890 3.00 +KRJ N07 C03 C04 109.838 1.50 +KRJ C03 C04 N05 107.357 3.00 +KRJ C03 C04 H04 127.523 2.28 +KRJ N05 C04 H04 125.119 3.00 +KRJ C04 N05 C06 106.946 1.50 +KRJ C04 N05 HN05 126.098 2.77 +KRJ C06 N05 HN05 126.956 3.00 +KRJ N05 C06 N07 110.406 3.00 +KRJ N05 C06 C08 123.161 3.00 +KRJ N07 C06 C08 126.434 1.50 +KRJ C03 N07 C06 105.453 2.48 +KRJ C06 C08 N10 113.822 1.50 +KRJ C06 C08 O09 121.379 1.50 +KRJ N10 C08 O09 124.799 1.50 +KRJ C08 N10 C11 126.659 3.00 +KRJ C08 N10 HN10 117.268 3.00 +KRJ C11 N10 HN10 116.073 3.00 +KRJ N10 C11 C16 120.631 3.00 +KRJ N10 C11 C12 118.847 3.00 +KRJ C16 C11 C12 120.522 1.50 +KRJ C11 C12 C13 120.520 1.50 +KRJ C11 C12 H12 119.484 1.50 +KRJ C13 C12 H12 119.996 1.50 +KRJ C12 C13 C14 121.797 1.50 +KRJ C12 C13 H13 119.039 1.50 +KRJ C14 C13 H13 119.164 1.50 +KRJ C13 C14 C15 119.137 1.50 +KRJ C13 C14 C23 120.465 2.00 +KRJ C15 C14 C23 120.399 1.50 +KRJ C14 C15 C16 121.259 1.94 +KRJ C14 C15 H15 118.862 1.50 +KRJ C16 C15 H15 119.879 1.50 +KRJ C11 C16 C15 116.764 1.50 +KRJ C11 C16 C17 121.813 3.00 +KRJ C15 C16 C17 121.423 1.50 +KRJ C16 C17 C22 117.988 1.56 +KRJ C16 C17 C18 121.555 1.50 +KRJ C22 C17 C18 120.457 1.50 +KRJ C17 C18 C19 124.332 3.00 +KRJ C17 C18 H18 117.915 2.26 +KRJ C19 C18 H18 117.753 1.76 +KRJ C18 C19 C20 112.298 1.50 +KRJ C18 C19 H19A 109.186 1.50 +KRJ C18 C19 H19 109.186 1.50 +KRJ C20 C19 H19A 109.255 2.09 +KRJ C20 C19 H19 109.255 2.09 +KRJ H19A C19 H19 107.975 3.00 +KRJ C19 C20 C21 113.819 3.00 +KRJ C19 C20 H20A 109.123 3.00 +KRJ C19 C20 H20 109.123 3.00 +KRJ C21 C20 H20A 109.360 1.50 +KRJ C21 C20 H20 109.360 1.50 +KRJ H20A C20 H20 108.037 1.50 +KRJ C20 C21 C22 111.938 3.00 +KRJ C20 C21 H21A 109.360 1.50 +KRJ C20 C21 H21 109.360 1.50 +KRJ C22 C21 H21A 109.454 1.50 +KRJ C22 C21 H21 109.454 1.50 +KRJ H21A C21 H21 108.037 1.50 +KRJ C17 C22 C21 113.112 3.00 +KRJ C17 C22 H22A 108.546 1.50 +KRJ C17 C22 H22 108.546 1.50 +KRJ C21 C22 H22A 109.035 1.50 +KRJ C21 C22 H22 109.035 1.50 +KRJ H22A C22 H22 107.089 3.00 +KRJ C14 C23 C28 112.793 3.00 +KRJ C14 C23 C24 112.793 3.00 +KRJ C14 C23 H23 107.107 2.44 +KRJ C28 C23 C24 108.048 1.50 +KRJ C28 C23 H23 107.421 1.50 +KRJ C24 C23 H23 107.421 1.50 +KRJ C23 C24 C25 110.898 1.50 +KRJ C23 C24 H24 109.411 1.50 +KRJ C23 C24 H24A 109.411 1.50 +KRJ C25 C24 H24 109.382 1.50 +KRJ C25 C24 H24A 109.382 1.50 +KRJ H24 C24 H24A 108.096 1.50 +KRJ C24 C25 N26 111.218 3.00 +KRJ C24 C25 H25A 109.566 1.50 +KRJ C24 C25 H25 109.566 1.50 +KRJ N26 C25 H25A 109.208 1.50 +KRJ N26 C25 H25 109.208 1.50 +KRJ H25A C25 H25 108.333 1.56 +KRJ C25 N26 C27 111.183 1.50 +KRJ C25 N26 HN26 108.616 3.00 +KRJ C27 N26 HN26 108.616 3.00 +KRJ N26 C27 C28 111.218 3.00 +KRJ N26 C27 H27 109.208 1.50 +KRJ N26 C27 H27A 109.208 1.50 +KRJ C28 C27 H27 109.566 1.50 +KRJ C28 C27 H27A 109.566 1.50 +KRJ H27 C27 H27A 108.333 1.56 +KRJ C23 C28 C27 110.898 1.50 +KRJ C23 C28 H28 109.411 1.50 +KRJ C23 C28 H28A 109.411 1.50 +KRJ C27 C28 H28 109.382 1.50 +KRJ C27 C28 H28A 109.382 1.50 +KRJ H28 C28 H28A 108.096 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -258,35 +318,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KRJ const_39 N10 C11 C12 C13 180.000 10.0 2 -KRJ const_15 N10 C11 C16 C15 180.000 10.0 2 -KRJ const_29 C11 C12 C13 C14 0.000 10.0 2 -KRJ const_25 C12 C13 C14 C15 0.000 10.0 2 -KRJ const_21 C13 C14 C15 C16 0.000 10.0 2 -KRJ sp2_sp3_14 C13 C14 C23 C28 -90.000 10.0 6 -KRJ const_17 C14 C15 C16 C11 0.000 10.0 2 -KRJ sp2_sp2_13 C11 C16 C17 C22 180.000 5.0 2 -KRJ sp2_sp2_19 C16 C17 C18 C19 180.000 5.0 2 -KRJ sp2_sp3_4 C16 C17 C22 C21 180.000 10.0 6 -KRJ sp2_sp3_7 C17 C18 C19 C20 0.000 10.0 6 -KRJ sp3_sp3_19 C18 C19 C20 C21 -60.000 10.0 3 -KRJ sp3_sp3_10 C19 C20 C21 C22 60.000 10.0 3 -KRJ other_tor_1 N01 C02 C03 N07 90.000 10.0 1 -KRJ sp3_sp3_1 C20 C21 C22 C17 -60.000 10.0 3 -KRJ sp3_sp3_70 C14 C23 C24 C25 60.000 10.0 3 -KRJ sp3_sp3_34 C14 C23 C28 C27 180.000 10.0 3 -KRJ sp3_sp3_58 C23 C24 C25 N26 60.000 10.0 3 -KRJ sp3_sp3_52 C24 C25 N26 C27 -60.000 10.0 3 -KRJ sp3_sp3_46 C28 C27 N26 C25 60.000 10.0 3 -KRJ sp3_sp3_37 N26 C27 C28 C23 -60.000 10.0 3 -KRJ const_35 C02 C03 C04 N05 180.000 10.0 2 -KRJ const_sp2_sp2_2 C02 C03 N07 C06 180.000 5.0 2 -KRJ const_sp2_sp2_9 C03 C04 N05 C06 0.000 5.0 2 -KRJ const_sp2_sp2_7 C08 C06 N05 C04 180.000 5.0 2 -KRJ const_sp2_sp2_4 C08 C06 N07 C03 180.000 5.0 2 -KRJ sp2_sp2_1 N05 C06 C08 N10 180.000 5.0 2 -KRJ sp2_sp2_7 O09 C08 N10 C11 0.000 5.0 2 -KRJ sp2_sp2_9 C16 C11 N10 C08 180.000 5.0 2 +KRJ const_0 N10 C11 C12 C13 180.000 0.0 1 +KRJ const_1 N10 C11 C16 C15 180.000 0.0 1 +KRJ const_2 C11 C12 C13 C14 0.000 0.0 1 +KRJ const_3 C12 C13 C14 C15 0.000 0.0 1 +KRJ const_4 C13 C14 C15 C16 0.000 0.0 1 +KRJ sp2_sp3_1 C13 C14 C23 C28 -90.000 20.0 6 +KRJ const_5 C14 C15 C16 C11 0.000 0.0 1 +KRJ sp2_sp2_1 C11 C16 C17 C22 180.000 5.0 2 +KRJ sp2_sp2_2 C16 C17 C18 C19 180.000 5.0 1 +KRJ sp2_sp3_2 C16 C17 C22 C21 180.000 20.0 6 +KRJ sp2_sp3_3 C17 C18 C19 C20 0.000 20.0 6 +KRJ sp3_sp3_1 C18 C19 C20 C21 -60.000 10.0 3 +KRJ sp3_sp3_2 C19 C20 C21 C22 60.000 10.0 3 +KRJ sp3_sp3_3 C20 C21 C22 C17 -60.000 10.0 3 +KRJ sp3_sp3_4 C14 C23 C24 C25 60.000 10.0 3 +KRJ sp3_sp3_5 C14 C23 C28 C27 180.000 10.0 3 +KRJ sp3_sp3_6 C23 C24 C25 N26 60.000 10.0 3 +KRJ sp3_sp3_7 C24 C25 N26 C27 -60.000 10.0 3 +KRJ sp3_sp3_8 C28 C27 N26 C25 60.000 10.0 3 +KRJ sp3_sp3_9 N26 C27 C28 C23 -60.000 10.0 3 +KRJ const_6 C02 C03 C04 N05 180.000 0.0 1 +KRJ const_7 C02 C03 N07 C06 180.000 0.0 1 +KRJ const_8 C03 C04 N05 C06 0.000 0.0 1 +KRJ const_9 C08 C06 N05 C04 180.000 0.0 1 +KRJ const_10 C08 C06 N07 C03 180.000 0.0 1 +KRJ sp2_sp2_3 N05 C06 C08 N10 180.000 5.0 2 +KRJ sp2_sp2_4 O09 C08 N10 C11 0.000 5.0 2 +KRJ sp2_sp2_5 C16 C11 N10 C08 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -295,68 +355,100 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -KRJ chir_1 C23 C14 C28 C24 both -KRJ chir_2 N26 C25 C27 HN26 both +KRJ chir_1 C23 C14 C28 C24 both +KRJ chir_2 N26 C25 C27 HN26 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -KRJ plan-1 C11 0.020 -KRJ plan-1 C12 0.020 -KRJ plan-1 C13 0.020 -KRJ plan-1 C14 0.020 -KRJ plan-1 C15 0.020 -KRJ plan-1 C16 0.020 -KRJ plan-1 C17 0.020 -KRJ plan-1 C23 0.020 -KRJ plan-1 H12 0.020 -KRJ plan-1 H13 0.020 -KRJ plan-1 H15 0.020 -KRJ plan-1 N10 0.020 -KRJ plan-2 C02 0.020 -KRJ plan-2 C03 0.020 -KRJ plan-2 C04 0.020 -KRJ plan-2 C06 0.020 -KRJ plan-2 C08 0.020 -KRJ plan-2 H04 0.020 -KRJ plan-2 HN05 0.020 -KRJ plan-2 N05 0.020 -KRJ plan-2 N07 0.020 -KRJ plan-3 C06 0.020 -KRJ plan-3 C08 0.020 -KRJ plan-3 N10 0.020 -KRJ plan-3 O09 0.020 -KRJ plan-4 C08 0.020 -KRJ plan-4 C11 0.020 -KRJ plan-4 HN10 0.020 -KRJ plan-4 N10 0.020 -KRJ plan-5 C16 0.020 -KRJ plan-5 C17 0.020 -KRJ plan-5 C18 0.020 -KRJ plan-5 C22 0.020 -KRJ plan-6 C17 0.020 -KRJ plan-6 C18 0.020 -KRJ plan-6 C19 0.020 -KRJ plan-6 H18 0.020 +KRJ plan-1 C11 0.020 +KRJ plan-1 C12 0.020 +KRJ plan-1 C13 0.020 +KRJ plan-1 C14 0.020 +KRJ plan-1 C15 0.020 +KRJ plan-1 C16 0.020 +KRJ plan-1 C17 0.020 +KRJ plan-1 C23 0.020 +KRJ plan-1 H12 0.020 +KRJ plan-1 H13 0.020 +KRJ plan-1 H15 0.020 +KRJ plan-1 N10 0.020 +KRJ plan-2 C02 0.020 +KRJ plan-2 C03 0.020 +KRJ plan-2 C04 0.020 +KRJ plan-2 C06 0.020 +KRJ plan-2 C08 0.020 +KRJ plan-2 H04 0.020 +KRJ plan-2 HN05 0.020 +KRJ plan-2 N05 0.020 +KRJ plan-2 N07 0.020 +KRJ plan-3 C06 0.020 +KRJ plan-3 C08 0.020 +KRJ plan-3 N10 0.020 +KRJ plan-3 O09 0.020 +KRJ plan-4 C08 0.020 +KRJ plan-4 C11 0.020 +KRJ plan-4 HN10 0.020 +KRJ plan-4 N10 0.020 +KRJ plan-5 C16 0.020 +KRJ plan-5 C17 0.020 +KRJ plan-5 C18 0.020 +KRJ plan-5 C22 0.020 +KRJ plan-6 C17 0.020 +KRJ plan-6 C18 0.020 +KRJ plan-6 C19 0.020 +KRJ plan-6 H18 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KRJ ring-1 C11 YES +KRJ ring-1 C12 YES +KRJ ring-1 C13 YES +KRJ ring-1 C14 YES +KRJ ring-1 C15 YES +KRJ ring-1 C16 YES +KRJ ring-2 C17 NO +KRJ ring-2 C18 NO +KRJ ring-2 C19 NO +KRJ ring-2 C20 NO +KRJ ring-2 C21 NO +KRJ ring-2 C22 NO +KRJ ring-3 C23 NO +KRJ ring-3 C24 NO +KRJ ring-3 C25 NO +KRJ ring-3 N26 NO +KRJ ring-3 C27 NO +KRJ ring-3 C28 NO +KRJ ring-4 C03 YES +KRJ ring-4 C04 YES +KRJ ring-4 N05 YES +KRJ ring-4 C06 YES +KRJ ring-4 N07 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -KRJ SMILES_CANONICAL CACTVS 3.352 O=C(Nc1ccc(cc1C2=CCCCC2)C3CCNCC3)c4[nH]cc(n4)C#N -KRJ SMILES CACTVS 3.352 O=C(Nc1ccc(cc1C2=CCCCC2)C3CCNCC3)c4[nH]cc(n4)C#N -KRJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 c1cc(c(cc1C2CCNCC2)C3=CCCCC3)NC(=O)c4[nH]cc(n4)C#N -KRJ SMILES "OpenEye OEToolkits" 1.7.0 c1cc(c(cc1C2CCNCC2)C3=CCCCC3)NC(=O)c4[nH]cc(n4)C#N -KRJ InChI InChI 1.03 InChI=1S/C22H25N5O/c23-13-18-14-25-21(26-18)22(28)27-20-7-6-17(15-8-10-24-11-9-15)12-19(20)16-4-2-1-3-5-16/h4,6-7,12,14-15,24H,1-3,5,8-11H2,(H,25,26)(H,27,28) -KRJ InChIKey InChI 1.03 XPCQXAQALLRVJQ-UHFFFAOYSA-N +KRJ SMILES_CANONICAL CACTVS 3.352 "O=C(Nc1ccc(cc1C2=CCCCC2)C3CCNCC3)c4[nH]cc(n4)C#N" +KRJ SMILES CACTVS 3.352 "O=C(Nc1ccc(cc1C2=CCCCC2)C3CCNCC3)c4[nH]cc(n4)C#N" +KRJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(c(cc1C2CCNCC2)C3=CCCCC3)NC(=O)c4[nH]cc(n4)C#N" +KRJ SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(c(cc1C2CCNCC2)C3=CCCCC3)NC(=O)c4[nH]cc(n4)C#N" +KRJ InChI InChI 1.03 "InChI=1S/C22H25N5O/c23-13-18-14-25-21(26-18)22(28)27-20-7-6-17(15-8-10-24-11-9-15)12-19(20)16-4-2-1-3-5-16/h4,6-7,12,14-15,24H,1-3,5,8-11H2,(H,25,26)(H,27,28)" +KRJ InChIKey InChI 1.03 XPCQXAQALLRVJQ-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KRJ acedrg 243 "dictionary generator" -KRJ acedrg_database 11 "data source" -KRJ rdkit 2017.03.2 "Chemoinformatics tool" -KRJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KRJ acedrg 326 "dictionary generator" +KRJ acedrg_database 12 "data source" +KRJ rdkit 2023.03.3 "Chemoinformatics tool" +KRJ servalcat 0.4.120 'optimization tool' diff --git a/k/KRL.cif b/k/KRL.cif index 21ce6f243..67429c754 100644 --- a/k/KRL.cif +++ b/k/KRL.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,144 +7,207 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -KRL KRL 5-cyano-N-[4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]furan-2-carboxamide NON-POLYMER 56 29 . -# +KRL KRL "5-cyano-N-[4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]furan-2-carboxamide" NON-POLYMER 56 29 . + data_comp_KRL -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KRL C01 C CH3 0 8.431 -10.100 -13.900 -KRL N02 N NT 0 8.855 -11.494 -13.779 -KRL C03 C CH2 0 8.447 -12.050 -12.487 -KRL C04 C CH2 0 8.847 -13.504 -12.379 -KRL N05 N NR6 0 10.297 -13.652 -12.570 -KRL C06 C CH2 0 10.767 -13.044 -13.823 -KRL C07 C CH2 0 10.308 -11.606 -13.933 -KRL C08 C CR6 0 11.133 -14.291 -11.663 -KRL C09 C CR16 0 12.072 -15.266 -12.106 -KRL C10 C CR16 0 12.899 -15.899 -11.218 -KRL C11 C CR6 0 12.830 -15.598 -9.849 -KRL N12 N NH1 0 13.695 -16.286 -8.969 -KRL C13 C C 0 13.810 -17.636 -8.830 -KRL O14 O O 0 13.070 -18.456 -9.366 -KRL C15 C CR5 0 14.906 -18.113 -7.969 -KRL C16 C CR15 0 15.445 -19.339 -7.808 -KRL C17 C CR15 0 16.456 -19.237 -6.858 -KRL C18 C CR5 0 16.495 -17.914 -6.460 -KRL C19 C CSP 0 17.308 -17.226 -5.525 -KRL N20 N NSP 0 17.958 -16.675 -4.753 -KRL O21 O O2 0 15.541 -17.219 -7.140 -KRL C22 C CR6 0 11.901 -14.634 -9.363 -KRL C23 C CR16 0 11.070 -13.993 -10.293 -KRL N24 N NR6 0 11.812 -14.318 -8.011 -KRL C25 C CH2 0 11.979 -12.922 -7.507 -KRL C26 C CH2 0 12.802 -12.839 -6.237 -KRL C27 C CH2 0 12.257 -13.771 -5.169 -KRL C28 C CH2 0 12.241 -15.195 -5.697 -KRL C29 C CH2 0 11.412 -15.304 -6.963 -KRL H01 H H 0 8.684 -9.758 -14.777 -KRL H01A H H 0 8.862 -9.567 -13.207 -KRL H01B H H 0 7.463 -10.043 -13.798 -KRL H03 H H 0 8.869 -11.541 -11.766 -KRL H03A H H 0 7.477 -11.971 -12.388 -KRL H04A H H 0 8.375 -14.023 -13.063 -KRL H04 H H 0 8.586 -13.851 -11.501 -KRL H06 H H 0 10.417 -13.556 -14.583 -KRL H06A H H 0 11.745 -13.075 -13.861 -KRL H07A H H 0 10.749 -11.072 -13.243 -KRL H07 H H 0 10.569 -11.249 -14.805 -KRL H09 H H 0 12.129 -15.475 -13.023 -KRL H10 H H 0 13.511 -16.539 -11.528 -KRL HN12 H H 0 14.205 -15.788 -8.460 -KRL H16 H H 0 15.187 -20.120 -8.258 -KRL H17 H H 0 17.000 -19.941 -6.554 -KRL H23 H H 0 10.445 -13.349 -9.988 -KRL H25 H H 0 12.411 -12.383 -8.203 -KRL H25A H H 0 11.091 -12.540 -7.340 -KRL H26A H H 0 12.790 -11.915 -5.902 -KRL H26 H H 0 13.734 -13.079 -6.437 -KRL H27A H H 0 11.346 -13.499 -4.925 -KRL H27 H H 0 12.818 -13.721 -4.366 -KRL H28A H H 0 11.867 -15.794 -5.013 -KRL H28 H H 0 13.161 -15.485 -5.885 -KRL H29A H H 0 11.501 -16.210 -7.328 -KRL H29 H H 0 10.467 -15.163 -6.741 +KRL C01 C01 C CH3 0 8.770 -9.838 -14.462 +KRL N02 N02 N N30 0 9.164 -10.829 -13.430 +KRL C03 C03 C CH2 0 8.035 -11.691 -13.027 +KRL C04 C04 C CH2 0 8.505 -12.851 -12.170 +KRL N05 N05 N NH0 0 9.743 -12.553 -11.394 +KRL C06 C06 C CH2 0 9.983 -11.118 -11.080 +KRL C07 C07 C CH2 0 9.802 -10.182 -12.263 +KRL C08 C08 C CR6 0 10.667 -13.612 -10.923 +KRL C09 C09 C CR16 0 10.799 -14.868 -11.581 +KRL C10 C10 C CR16 0 11.638 -15.837 -11.121 +KRL C11 C11 C CR6 0 12.348 -15.692 -9.916 +KRL N12 N12 N NH1 0 13.178 -16.755 -9.463 +KRL C13 C13 C C 0 13.850 -17.757 -10.102 +KRL O14 O14 O O 0 13.974 -17.852 -11.321 +KRL C15 C15 C CR5 0 14.445 -18.800 -9.247 +KRL C16 C16 C CR15 0 15.181 -19.888 -9.546 +KRL C17 C17 C CR15 0 15.480 -20.539 -8.372 +KRL C18 C18 C CR5 0 14.894 -19.807 -7.365 +KRL C19 C19 C CSP 0 14.846 -19.963 -5.963 +KRL N20 N20 N NSP 0 14.807 -20.090 -4.834 +KRL O21 O21 O O 0 14.250 -18.733 -7.891 +KRL C22 C22 C CR6 0 12.201 -14.498 -9.125 +KRL C23 C23 C CR16 0 11.365 -13.504 -9.711 +KRL N24 N24 N NH0 0 12.903 -14.129 -7.912 +KRL C25 C25 C CH2 0 14.330 -14.462 -7.605 +KRL C26 C26 C CH2 0 14.465 -15.237 -6.293 +KRL C27 C27 C CH2 0 13.838 -14.483 -5.126 +KRL C28 C28 C CH2 0 12.394 -14.097 -5.423 +KRL C29 C29 C CH2 0 12.247 -13.398 -6.774 +KRL H01 H01 H H 0 8.101 -9.216 -14.096 +KRL H01A H01A H H 0 8.389 -10.302 -15.240 +KRL H01B H01B H H 0 9.559 -9.330 -14.752 +KRL H03 H03 H H 0 7.597 -12.055 -13.830 +KRL H03A H03A H H 0 7.364 -11.167 -12.532 +KRL H04A H04A H H 0 8.655 -13.618 -12.754 +KRL H04 H04 H H 0 7.790 -13.092 -11.545 +KRL H06 H06 H H 0 10.895 -11.005 -10.745 +KRL H06A H06A H H 0 9.372 -10.844 -10.364 +KRL H07A H07A H H 0 9.258 -9.415 -11.973 +KRL H07 H07 H H 0 10.684 -9.839 -12.529 +KRL H09 H09 H H 0 10.360 -15.017 -12.398 +KRL H10 H10 H H 0 11.704 -16.641 -11.603 +KRL HN12 HN12 H H 0 13.198 -16.827 -8.599 +KRL H16 H16 H H 0 15.449 -20.155 -10.408 +KRL H17 H17 H H 0 15.985 -21.328 -8.276 +KRL H23 H23 H H 0 11.269 -12.692 -9.232 +KRL H25 H25 H H 0 14.851 -13.632 -7.546 +KRL H25A H25A H H 0 14.709 -14.995 -8.335 +KRL H26A H26A H H 0 15.415 -15.392 -6.106 +KRL H26 H26 H H 0 14.032 -16.112 -6.388 +KRL H27A H27A H H 0 14.360 -13.675 -4.940 +KRL H27 H27 H H 0 13.864 -15.046 -4.325 +KRL H28A H28A H H 0 12.068 -13.498 -4.717 +KRL H28 H28 H H 0 11.833 -14.901 -5.414 +KRL H29A H29A H H 0 11.291 -13.295 -6.961 +KRL H29 H29 H H 0 12.632 -12.498 -6.709 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KRL C01 C(N[6]C[6]2)(H)3 +KRL N02 N[6](C[6]C[6]HH)2(CH3){1|N<3>,4|H<1>} +KRL C03 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +KRL C04 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>} +KRL N05 N[6](C[6a]C[6a]2)(C[6]C[6]HH)2{1|N<3>,2|C<3>,6|H<1>} +KRL C06 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>} +KRL C07 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +KRL C08 C[6a](C[6a]C[6a]H)2(N[6]C[6]2){1|C<3>,1|N<3>,2|C<4>,5|H<1>} +KRL C09 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|C<4>} +KRL C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|N<3>} +KRL C11 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(NCH){1|C<3>,2|C<4>,2|H<1>} +KRL N12 N(C[6a]C[6a]2)(CC[5a]O)(H) +KRL C13 C(C[5a]C[5a]O[5a])(NC[6a]H)(O) +KRL O14 O(CC[5a]N) +KRL C15 C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){1|C<2>,1|H<1>} +KRL C16 C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<2>} +KRL C17 C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>} +KRL C18 C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN){1|C<3>,1|H<1>} +KRL C19 C(C[5a]C[5a]O[5a])(N) +KRL N20 N(CC[5a]) +KRL O21 O[5a](C[5a]C[5a]C)2{2|H<1>} +KRL C22 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(N[6]C[6]2){1|C<3>,1|N<3>,2|C<4>,5|H<1>} +KRL C23 C[6a](C[6a]C[6a]N[6])2(H){1|C<3>,1|H<1>,1|N<3>,4|C<4>} +KRL N24 N[6](C[6a]C[6a]2)(C[6]C[6]HH)2{1|C<4>,1|N<3>,2|C<3>,5|H<1>} +KRL C25 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{1|C<4>,2|C<3>,4|H<1>} +KRL C26 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +KRL C27 C[6](C[6]C[6]HH)2(H)2{1|N<3>,4|H<1>} +KRL C28 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +KRL C29 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{1|C<4>,2|C<3>,4|H<1>} +KRL H01 H(CN[6]HH) +KRL H01A H(CN[6]HH) +KRL H01B H(CN[6]HH) +KRL H03 H(C[6]C[6]N[6]H) +KRL H03A H(C[6]C[6]N[6]H) +KRL H04A H(C[6]C[6]N[6]H) +KRL H04 H(C[6]C[6]N[6]H) +KRL H06 H(C[6]C[6]N[6]H) +KRL H06A H(C[6]C[6]N[6]H) +KRL H07A H(C[6]C[6]N[6]H) +KRL H07 H(C[6]C[6]N[6]H) +KRL H09 H(C[6a]C[6a]2) +KRL H10 H(C[6a]C[6a]2) +KRL HN12 H(NC[6a]C) +KRL H16 H(C[5a]C[5a]2) +KRL H17 H(C[5a]C[5a]2) +KRL H23 H(C[6a]C[6a]2) +KRL H25 H(C[6]C[6]N[6]H) +KRL H25A H(C[6]C[6]N[6]H) +KRL H26A H(C[6]C[6]2H) +KRL H26 H(C[6]C[6]2H) +KRL H27A H(C[6]C[6]2H) +KRL H27 H(C[6]C[6]2H) +KRL H28A H(C[6]C[6]2H) +KRL H28 H(C[6]C[6]2H) +KRL H29A H(C[6]C[6]N[6]H) +KRL H29 H(C[6]C[6]N[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KRL C01 N02 SINGLE n 1.462 0.0100 1.462 0.0100 -KRL N02 C07 SINGLE n 1.462 0.0100 1.462 0.0100 -KRL N02 C03 SINGLE n 1.462 0.0100 1.462 0.0100 -KRL C03 C04 SINGLE n 1.511 0.0100 1.511 0.0100 -KRL C04 N05 SINGLE n 1.467 0.0100 1.467 0.0100 -KRL N05 C06 SINGLE n 1.467 0.0100 1.467 0.0100 -KRL N05 C08 SINGLE n 1.379 0.0200 1.379 0.0200 -KRL C06 C07 SINGLE n 1.511 0.0100 1.511 0.0100 -KRL C08 C09 DOUBLE y 1.421 0.0100 1.421 0.0100 -KRL C08 C23 SINGLE y 1.399 0.0119 1.399 0.0119 -KRL C09 C10 SINGLE y 1.365 0.0100 1.365 0.0100 -KRL C10 C11 DOUBLE y 1.395 0.0130 1.395 0.0130 -KRL C11 C22 SINGLE y 1.409 0.0150 1.409 0.0150 -KRL C11 N12 SINGLE n 1.410 0.0100 1.410 0.0100 -KRL N12 C13 SINGLE n 1.357 0.0100 1.357 0.0100 -KRL C13 O14 DOUBLE n 1.227 0.0100 1.227 0.0100 -KRL C13 C15 SINGLE n 1.471 0.0100 1.471 0.0100 -KRL C15 C16 DOUBLE y 1.345 0.0126 1.345 0.0126 -KRL C15 O21 SINGLE y 1.373 0.0127 1.373 0.0127 -KRL C16 C17 SINGLE y 1.388 0.0200 1.388 0.0200 -KRL C17 C18 DOUBLE y 1.385 0.0125 1.385 0.0125 -KRL C18 O21 SINGLE y 1.364 0.0102 1.364 0.0102 -KRL C18 C19 SINGLE n 1.417 0.0200 1.417 0.0200 -KRL C19 N20 TRIPLE n 1.149 0.0200 1.149 0.0200 -KRL C22 C23 DOUBLE y 1.396 0.0142 1.396 0.0142 -KRL C22 N24 SINGLE n 1.384 0.0200 1.384 0.0200 -KRL N24 C25 SINGLE n 1.475 0.0200 1.475 0.0200 -KRL N24 C29 SINGLE n 1.475 0.0200 1.475 0.0200 -KRL C25 C26 SINGLE n 1.513 0.0146 1.513 0.0146 -KRL C26 C27 SINGLE n 1.519 0.0104 1.519 0.0104 -KRL C27 C28 SINGLE n 1.519 0.0104 1.519 0.0104 -KRL C28 C29 SINGLE n 1.513 0.0146 1.513 0.0146 -KRL C01 H01 SINGLE n 1.089 0.0100 0.975 0.0100 -KRL C01 H01A SINGLE n 1.089 0.0100 0.975 0.0100 -KRL C01 H01B SINGLE n 1.089 0.0100 0.975 0.0100 -KRL C03 H03 SINGLE n 1.089 0.0100 0.978 0.0109 -KRL C03 H03A SINGLE n 1.089 0.0100 0.978 0.0109 -KRL C04 H04A SINGLE n 1.089 0.0100 0.980 0.0187 -KRL C04 H04 SINGLE n 1.089 0.0100 0.980 0.0187 -KRL C06 H06 SINGLE n 1.089 0.0100 0.980 0.0187 -KRL C06 H06A SINGLE n 1.089 0.0100 0.980 0.0187 -KRL C07 H07A SINGLE n 1.089 0.0100 0.978 0.0109 -KRL C07 H07 SINGLE n 1.089 0.0100 0.978 0.0109 -KRL C09 H09 SINGLE n 1.082 0.0130 0.942 0.0100 -KRL C10 H10 SINGLE n 1.082 0.0130 0.938 0.0155 -KRL N12 HN12 SINGLE n 1.016 0.0100 0.874 0.0200 -KRL C16 H16 SINGLE n 1.082 0.0130 0.937 0.0166 -KRL C17 H17 SINGLE n 1.082 0.0130 0.940 0.0133 -KRL C23 H23 SINGLE n 1.082 0.0130 0.948 0.0100 -KRL C25 H25 SINGLE n 1.089 0.0100 0.981 0.0123 -KRL C25 H25A SINGLE n 1.089 0.0100 0.981 0.0123 -KRL C26 H26A SINGLE n 1.089 0.0100 0.983 0.0130 -KRL C26 H26 SINGLE n 1.089 0.0100 0.983 0.0130 -KRL C27 H27A SINGLE n 1.089 0.0100 0.981 0.0121 -KRL C27 H27 SINGLE n 1.089 0.0100 0.981 0.0121 -KRL C28 H28A SINGLE n 1.089 0.0100 0.983 0.0130 -KRL C28 H28 SINGLE n 1.089 0.0100 0.983 0.0130 -KRL C29 H29A SINGLE n 1.089 0.0100 0.981 0.0123 -KRL C29 H29 SINGLE n 1.089 0.0100 0.981 0.0123 +KRL C01 N02 SINGLE n 1.465 0.0124 1.465 0.0124 +KRL N02 C07 SINGLE n 1.462 0.0119 1.462 0.0119 +KRL N02 C03 SINGLE n 1.462 0.0119 1.462 0.0119 +KRL C03 C04 SINGLE n 1.512 0.0112 1.512 0.0112 +KRL C04 N05 SINGLE n 1.457 0.0149 1.457 0.0149 +KRL N05 C06 SINGLE n 1.457 0.0149 1.457 0.0149 +KRL N05 C08 SINGLE n 1.402 0.0200 1.402 0.0200 +KRL C06 C07 SINGLE n 1.512 0.0112 1.512 0.0112 +KRL C08 C09 DOUBLE y 1.421 0.0100 1.421 0.0100 +KRL C08 C23 SINGLE y 1.389 0.0143 1.389 0.0143 +KRL C09 C10 SINGLE y 1.365 0.0100 1.365 0.0100 +KRL C10 C11 DOUBLE y 1.402 0.0130 1.402 0.0130 +KRL C11 C22 SINGLE y 1.408 0.0165 1.408 0.0165 +KRL C11 N12 SINGLE n 1.412 0.0115 1.412 0.0115 +KRL N12 C13 SINGLE n 1.357 0.0100 1.357 0.0100 +KRL C13 O14 DOUBLE n 1.228 0.0100 1.228 0.0100 +KRL C13 C15 SINGLE n 1.471 0.0100 1.471 0.0100 +KRL C15 C16 DOUBLE y 1.343 0.0100 1.343 0.0100 +KRL C15 O21 SINGLE y 1.370 0.0106 1.370 0.0106 +KRL C16 C17 SINGLE y 1.369 0.0200 1.369 0.0200 +KRL C17 C18 DOUBLE y 1.387 0.0200 1.387 0.0200 +KRL C18 O21 SINGLE y 1.366 0.0156 1.366 0.0156 +KRL C18 C19 SINGLE n 1.411 0.0200 1.411 0.0200 +KRL C19 N20 TRIPLE n 1.137 0.0166 1.137 0.0166 +KRL C22 C23 DOUBLE y 1.394 0.0187 1.394 0.0187 +KRL C22 N24 SINGLE n 1.418 0.0130 1.418 0.0130 +KRL N24 C25 SINGLE n 1.479 0.0132 1.479 0.0132 +KRL N24 C29 SINGLE n 1.479 0.0132 1.479 0.0132 +KRL C25 C26 SINGLE n 1.513 0.0176 1.513 0.0176 +KRL C26 C27 SINGLE n 1.518 0.0113 1.518 0.0113 +KRL C27 C28 SINGLE n 1.518 0.0113 1.518 0.0113 +KRL C28 C29 SINGLE n 1.513 0.0176 1.513 0.0176 +KRL C01 H01 SINGLE n 1.092 0.0100 0.980 0.0200 +KRL C01 H01A SINGLE n 1.092 0.0100 0.980 0.0200 +KRL C01 H01B SINGLE n 1.092 0.0100 0.980 0.0200 +KRL C03 H03 SINGLE n 1.092 0.0100 0.983 0.0115 +KRL C03 H03A SINGLE n 1.092 0.0100 0.983 0.0115 +KRL C04 H04A SINGLE n 1.092 0.0100 0.980 0.0165 +KRL C04 H04 SINGLE n 1.092 0.0100 0.980 0.0165 +KRL C06 H06 SINGLE n 1.092 0.0100 0.980 0.0165 +KRL C06 H06A SINGLE n 1.092 0.0100 0.980 0.0165 +KRL C07 H07A SINGLE n 1.092 0.0100 0.983 0.0115 +KRL C07 H07 SINGLE n 1.092 0.0100 0.983 0.0115 +KRL C09 H09 SINGLE n 1.085 0.0150 0.943 0.0200 +KRL C10 H10 SINGLE n 1.085 0.0150 0.942 0.0189 +KRL N12 HN12 SINGLE n 1.013 0.0120 0.871 0.0200 +KRL C16 H16 SINGLE n 1.085 0.0150 0.942 0.0134 +KRL C17 H17 SINGLE n 1.085 0.0150 0.942 0.0176 +KRL C23 H23 SINGLE n 1.085 0.0150 0.950 0.0100 +KRL C25 H25 SINGLE n 1.092 0.0100 0.981 0.0132 +KRL C25 H25A SINGLE n 1.092 0.0100 0.981 0.0132 +KRL C26 H26A SINGLE n 1.092 0.0100 0.981 0.0137 +KRL C26 H26 SINGLE n 1.092 0.0100 0.981 0.0137 +KRL C27 H27A SINGLE n 1.092 0.0100 0.979 0.0131 +KRL C27 H27 SINGLE n 1.092 0.0100 0.979 0.0131 +KRL C28 H28A SINGLE n 1.092 0.0100 0.981 0.0137 +KRL C28 H28 SINGLE n 1.092 0.0100 0.981 0.0137 +KRL C29 H29A SINGLE n 1.092 0.0100 0.981 0.0132 +KRL C29 H29 SINGLE n 1.092 0.0100 0.981 0.0132 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -153,113 +215,114 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KRL N02 C01 H01 109.526 1.50 -KRL N02 C01 H01A 109.526 1.50 -KRL N02 C01 H01B 109.526 1.50 -KRL H01 C01 H01A 109.428 1.50 -KRL H01 C01 H01B 109.428 1.50 -KRL H01A C01 H01B 109.428 1.50 -KRL C01 N02 C07 110.746 1.50 -KRL C01 N02 C03 110.746 1.50 -KRL C07 N02 C03 109.130 1.50 -KRL N02 C03 C04 110.838 1.50 -KRL N02 C03 H03 109.480 1.50 -KRL N02 C03 H03A 109.480 1.50 -KRL C04 C03 H03 109.482 1.50 -KRL C04 C03 H03A 109.482 1.50 -KRL H03 C03 H03A 108.187 1.50 -KRL C03 C04 N05 110.858 1.50 -KRL C03 C04 H04A 109.514 1.50 -KRL C03 C04 H04 109.514 1.50 -KRL N05 C04 H04A 109.542 1.50 -KRL N05 C04 H04 109.542 1.50 -KRL H04A C04 H04 108.196 1.50 -KRL C04 N05 C06 113.487 2.47 -KRL C04 N05 C08 123.256 1.50 -KRL C06 N05 C08 123.256 1.50 -KRL N05 C06 C07 110.858 1.50 -KRL N05 C06 H06 109.542 1.50 -KRL N05 C06 H06A 109.542 1.50 -KRL C07 C06 H06 109.514 1.50 -KRL C07 C06 H06A 109.514 1.50 -KRL H06 C06 H06A 108.196 1.50 -KRL N02 C07 C06 110.838 1.50 -KRL N02 C07 H07A 109.480 1.50 -KRL N02 C07 H07 109.480 1.50 -KRL C06 C07 H07A 109.482 1.50 -KRL C06 C07 H07 109.482 1.50 -KRL H07A C07 H07 108.187 1.50 -KRL N05 C08 C09 120.120 1.52 -KRL N05 C08 C23 120.617 1.79 -KRL C09 C08 C23 119.263 1.81 -KRL C08 C09 C10 120.921 1.50 -KRL C08 C09 H09 119.653 1.50 -KRL C10 C09 H09 119.427 1.50 -KRL C09 C10 C11 119.966 1.50 -KRL C09 C10 H10 119.880 1.50 -KRL C11 C10 H10 120.154 1.50 -KRL C10 C11 C22 121.006 1.50 -KRL C10 C11 N12 119.723 3.00 -KRL C22 C11 N12 119.271 2.04 -KRL C11 N12 C13 127.121 2.35 -KRL C11 N12 HN12 116.378 2.05 -KRL C13 N12 HN12 116.501 1.81 -KRL N12 C13 O14 124.942 1.50 -KRL N12 C13 C15 114.755 1.58 -KRL O14 C13 C15 120.303 1.50 -KRL C13 C15 C16 132.219 1.50 -KRL C13 C15 O21 118.641 1.80 -KRL C16 C15 O21 109.140 1.50 -KRL C15 C16 C17 106.843 1.50 -KRL C15 C16 H16 126.670 1.50 -KRL C17 C16 H16 126.487 1.50 -KRL C16 C17 C18 106.666 1.50 -KRL C16 C17 H17 125.910 1.50 -KRL C18 C17 H17 127.424 2.63 -KRL C17 C18 O21 109.549 1.50 -KRL C17 C18 C19 131.763 2.67 -KRL O21 C18 C19 118.688 1.50 -KRL C18 C19 N20 178.257 1.50 -KRL C15 O21 C18 107.801 2.29 -KRL C11 C22 C23 117.997 2.56 -KRL C11 C22 N24 119.950 1.50 -KRL C23 C22 N24 122.053 1.79 -KRL C08 C23 C22 120.847 3.00 -KRL C08 C23 H23 119.577 1.50 -KRL C22 C23 H23 119.577 1.50 -KRL C22 N24 C25 123.474 1.63 -KRL C22 N24 C29 123.474 1.63 -KRL C25 N24 C29 113.053 1.54 -KRL N24 C25 C26 111.556 1.81 -KRL N24 C25 H25 109.189 1.50 -KRL N24 C25 H25A 109.189 1.50 -KRL C26 C25 H25 109.573 1.50 -KRL C26 C25 H25A 109.573 1.50 -KRL H25 C25 H25A 108.202 1.50 -KRL C25 C26 C27 111.312 1.50 -KRL C25 C26 H26A 109.299 1.50 -KRL C25 C26 H26 109.299 1.50 -KRL C27 C26 H26A 109.453 1.50 -KRL C27 C26 H26 109.453 1.50 -KRL H26A C26 H26 108.022 1.50 -KRL C26 C27 C28 110.168 1.50 -KRL C26 C27 H27A 109.613 1.50 -KRL C26 C27 H27 109.613 1.50 -KRL C28 C27 H27A 109.613 1.50 -KRL C28 C27 H27 109.613 1.50 -KRL H27A C27 H27 108.036 1.50 -KRL C27 C28 C29 111.312 1.50 -KRL C27 C28 H28A 109.453 1.50 -KRL C27 C28 H28 109.453 1.50 -KRL C29 C28 H28A 109.299 1.50 -KRL C29 C28 H28 109.299 1.50 -KRL H28A C28 H28 108.022 1.50 -KRL N24 C29 C28 111.556 1.81 -KRL N24 C29 H29A 109.189 1.50 -KRL N24 C29 H29 109.189 1.50 -KRL C28 C29 H29A 109.573 1.50 -KRL C28 C29 H29 109.573 1.50 -KRL H29A C29 H29 108.202 1.50 +KRL N02 C01 H01 109.514 1.50 +KRL N02 C01 H01A 109.514 1.50 +KRL N02 C01 H01B 109.514 1.50 +KRL H01 C01 H01A 109.444 1.72 +KRL H01 C01 H01B 109.444 1.72 +KRL H01A C01 H01B 109.444 1.72 +KRL C01 N02 C07 110.681 1.50 +KRL C01 N02 C03 110.681 1.50 +KRL C07 N02 C03 109.327 1.83 +KRL N02 C03 C04 110.904 1.50 +KRL N02 C03 H03 109.438 1.50 +KRL N02 C03 H03A 109.438 1.50 +KRL C04 C03 H03 109.480 1.50 +KRL C04 C03 H03A 109.480 1.50 +KRL H03 C03 H03A 108.210 1.50 +KRL C03 C04 N05 110.434 1.50 +KRL C03 C04 H04A 109.538 1.50 +KRL C03 C04 H04 109.538 1.50 +KRL N05 C04 H04A 109.592 1.50 +KRL N05 C04 H04 109.592 1.50 +KRL H04A C04 H04 108.159 1.50 +KRL C04 N05 C06 115.499 2.00 +KRL C04 N05 C08 122.251 3.00 +KRL C06 N05 C08 122.251 3.00 +KRL N05 C06 C07 110.434 1.50 +KRL N05 C06 H06 109.592 1.50 +KRL N05 C06 H06A 109.592 1.50 +KRL C07 C06 H06 109.538 1.50 +KRL C07 C06 H06A 109.538 1.50 +KRL H06 C06 H06A 108.159 1.50 +KRL N02 C07 C06 110.904 1.50 +KRL N02 C07 H07A 109.438 1.50 +KRL N02 C07 H07 109.438 1.50 +KRL C06 C07 H07A 109.480 1.50 +KRL C06 C07 H07 109.480 1.50 +KRL H07A C07 H07 108.210 1.50 +KRL N05 C08 C09 119.961 1.83 +KRL N05 C08 C23 120.360 2.31 +KRL C09 C08 C23 119.679 3.00 +KRL C08 C09 C10 121.144 1.50 +KRL C08 C09 H09 119.631 1.50 +KRL C10 C09 H09 119.225 1.50 +KRL C09 C10 C11 120.309 1.50 +KRL C09 C10 H10 119.775 1.50 +KRL C11 C10 H10 119.916 1.50 +KRL C10 C11 C22 120.041 1.50 +KRL C10 C11 N12 121.943 3.00 +KRL C22 C11 N12 118.016 1.50 +KRL C11 N12 C13 127.012 3.00 +KRL C11 N12 HN12 116.424 3.00 +KRL C13 N12 HN12 116.562 3.00 +KRL N12 C13 O14 124.962 1.50 +KRL N12 C13 C15 114.782 2.49 +KRL O14 C13 C15 120.271 1.50 +KRL C13 C15 C16 132.378 1.50 +KRL C13 C15 O21 118.457 3.00 +KRL C16 C15 O21 109.165 1.50 +KRL C15 C16 C17 107.003 1.50 +KRL C15 C16 H16 126.574 1.50 +KRL C17 C16 H16 126.423 1.50 +KRL C16 C17 C18 106.387 1.50 +KRL C16 C17 H17 126.824 1.50 +KRL C18 C17 H17 126.790 1.50 +KRL C17 C18 O21 110.791 1.50 +KRL C17 C18 C19 132.549 1.50 +KRL O21 C18 C19 116.660 1.50 +KRL C18 C19 N20 180.000 3.00 +KRL C15 O21 C18 106.654 1.50 +KRL C11 C22 C23 118.184 3.00 +KRL C11 C22 N24 120.850 3.00 +KRL C23 C22 N24 120.967 2.31 +KRL C08 C23 C22 120.643 3.00 +KRL C08 C23 H23 119.678 1.50 +KRL C22 C23 H23 119.678 1.50 +KRL C22 N24 C25 121.966 3.00 +KRL C22 N24 C29 121.966 3.00 +KRL C25 N24 C29 116.068 2.38 +KRL N24 C25 C26 110.782 2.63 +KRL N24 C25 H25 109.518 1.50 +KRL N24 C25 H25A 109.518 1.50 +KRL C26 C25 H25 109.551 1.50 +KRL C26 C25 H25A 109.551 1.50 +KRL H25 C25 H25A 108.210 1.50 +KRL C25 C26 C27 111.192 1.50 +KRL C25 C26 H26A 109.325 1.50 +KRL C25 C26 H26 109.325 1.50 +KRL C27 C26 H26A 109.441 1.50 +KRL C27 C26 H26 109.441 1.50 +KRL H26A C26 H26 107.996 1.76 +KRL C26 C27 C28 110.188 1.50 +KRL C26 C27 H27A 109.593 1.50 +KRL C26 C27 H27 109.593 1.50 +KRL C28 C27 H27A 109.593 1.50 +KRL C28 C27 H27 109.593 1.50 +KRL H27A C27 H27 108.037 1.50 +KRL C27 C28 C29 111.192 1.50 +KRL C27 C28 H28A 109.441 1.50 +KRL C27 C28 H28 109.441 1.50 +KRL C29 C28 H28A 109.325 1.50 +KRL C29 C28 H28 109.325 1.50 +KRL H28A C28 H28 107.996 1.76 +KRL N24 C29 C28 110.782 2.63 +KRL N24 C29 H29A 109.518 1.50 +KRL N24 C29 H29 109.518 1.50 +KRL C28 C29 H29A 109.551 1.50 +KRL C28 C29 H29 109.551 1.50 +KRL H29A C29 H29 108.210 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -270,36 +333,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KRL sp3_sp3_62 H01 C01 N02 C07 -60.000 10.0 3 -KRL sp2_sp2_5 C10 C11 N12 C13 180.000 5.0 2 -KRL const_15 N12 C11 C22 C23 180.000 10.0 2 -KRL sp2_sp2_11 O14 C13 N12 C11 0.000 5.0 2 -KRL sp2_sp2_13 N12 C13 C15 C16 180.000 5.0 2 -KRL const_23 C13 C15 C16 C17 180.000 10.0 2 -KRL const_40 C13 C15 O21 C18 180.000 10.0 2 -KRL const_25 C15 C16 C17 C18 0.000 10.0 2 -KRL const_30 C16 C17 C18 C19 180.000 10.0 2 -KRL other_tor_1 N20 C19 C18 C17 90.000 10.0 1 -KRL const_34 C19 C18 O21 C15 180.000 10.0 2 -KRL sp3_sp3_68 C04 C03 N02 C01 -60.000 10.0 3 -KRL sp3_sp3_2 C06 C07 N02 C01 180.000 10.0 3 -KRL const_17 C11 C22 C23 C08 0.000 10.0 2 -KRL sp2_sp2_17 C11 C22 N24 C25 180.000 5.0 2 -KRL sp2_sp3_16 C22 N24 C25 C26 180.000 10.0 6 -KRL sp2_sp3_22 C22 N24 C29 C28 180.000 10.0 6 -KRL sp3_sp3_25 N24 C25 C26 C27 -60.000 10.0 3 -KRL sp3_sp3_34 C25 C26 C27 C28 60.000 10.0 3 -KRL sp3_sp3_43 C26 C27 C28 C29 -60.000 10.0 3 -KRL sp3_sp3_52 C27 C28 C29 N24 60.000 10.0 3 -KRL sp3_sp3_16 N02 C03 C04 N05 60.000 10.0 3 -KRL sp2_sp3_7 C06 N05 C04 C03 0.000 10.0 6 -KRL sp2_sp3_1 C04 N05 C06 C07 0.000 10.0 6 -KRL sp2_sp2_1 C09 C08 N05 C04 180.000 5.0 2 -KRL sp3_sp3_7 N05 C06 C07 N02 -60.000 10.0 3 -KRL const_37 N05 C08 C23 C22 180.000 10.0 2 -KRL const_sp2_sp2_3 N05 C08 C09 C10 180.000 5.0 2 -KRL const_sp2_sp2_5 C08 C09 C10 C11 0.000 5.0 2 -KRL const_10 C09 C10 C11 N12 180.000 10.0 2 +KRL sp3_sp3_1 H01 C01 N02 C07 -60.000 10.0 3 +KRL sp2_sp2_1 C10 C11 N12 C13 180.000 5.0 2 +KRL const_0 N12 C11 C22 C23 180.000 0.0 1 +KRL sp2_sp2_2 O14 C13 N12 C11 0.000 5.0 2 +KRL sp2_sp2_3 N12 C13 C15 C16 180.000 5.0 2 +KRL const_1 C13 C15 C16 C17 180.000 0.0 1 +KRL const_2 C13 C15 O21 C18 180.000 0.0 1 +KRL const_3 C15 C16 C17 C18 0.000 0.0 1 +KRL const_4 C16 C17 C18 C19 180.000 0.0 1 +KRL const_5 C19 C18 O21 C15 180.000 0.0 1 +KRL sp3_sp3_2 C04 C03 N02 C01 -60.000 10.0 3 +KRL sp3_sp3_3 C06 C07 N02 C01 180.000 10.0 3 +KRL const_6 C11 C22 C23 C08 0.000 0.0 1 +KRL sp2_sp2_4 C11 C22 N24 C25 180.000 5.0 2 +KRL sp2_sp3_1 C22 N24 C25 C26 180.000 20.0 6 +KRL sp2_sp3_2 C22 N24 C29 C28 180.000 20.0 6 +KRL sp3_sp3_4 N24 C25 C26 C27 -60.000 10.0 3 +KRL sp3_sp3_5 C25 C26 C27 C28 60.000 10.0 3 +KRL sp3_sp3_6 C26 C27 C28 C29 -60.000 10.0 3 +KRL sp3_sp3_7 C27 C28 C29 N24 60.000 10.0 3 +KRL sp3_sp3_8 N02 C03 C04 N05 60.000 10.0 3 +KRL sp2_sp3_3 C06 N05 C04 C03 0.000 20.0 6 +KRL sp2_sp3_4 C04 N05 C06 C07 0.000 20.0 6 +KRL sp2_sp2_5 C09 C08 N05 C04 180.000 5.0 2 +KRL sp3_sp3_9 N05 C06 C07 N02 -60.000 10.0 3 +KRL const_7 N05 C08 C23 C22 180.000 0.0 1 +KRL const_8 N05 C08 C09 C10 180.000 0.0 1 +KRL const_9 C08 C09 C10 C11 0.000 0.0 1 +KRL const_10 C09 C10 C11 N12 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -308,67 +371,99 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -KRL chir_1 N02 C07 C03 C01 both +KRL chir_1 N02 C07 C03 C01 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -KRL plan-1 C08 0.020 -KRL plan-1 C09 0.020 -KRL plan-1 C10 0.020 -KRL plan-1 C11 0.020 -KRL plan-1 C22 0.020 -KRL plan-1 C23 0.020 -KRL plan-1 H09 0.020 -KRL plan-1 H10 0.020 -KRL plan-1 H23 0.020 -KRL plan-1 N05 0.020 -KRL plan-1 N12 0.020 -KRL plan-1 N24 0.020 -KRL plan-2 C13 0.020 -KRL plan-2 C15 0.020 -KRL plan-2 C16 0.020 -KRL plan-2 C17 0.020 -KRL plan-2 C18 0.020 -KRL plan-2 C19 0.020 -KRL plan-2 H16 0.020 -KRL plan-2 H17 0.020 -KRL plan-2 O21 0.020 -KRL plan-3 C04 0.020 -KRL plan-3 C06 0.020 -KRL plan-3 C08 0.020 -KRL plan-3 N05 0.020 -KRL plan-4 C11 0.020 -KRL plan-4 C13 0.020 -KRL plan-4 HN12 0.020 -KRL plan-4 N12 0.020 -KRL plan-5 C13 0.020 -KRL plan-5 C15 0.020 -KRL plan-5 N12 0.020 -KRL plan-5 O14 0.020 -KRL plan-6 C22 0.020 -KRL plan-6 C25 0.020 -KRL plan-6 C29 0.020 -KRL plan-6 N24 0.020 +KRL plan-1 C08 0.020 +KRL plan-1 C09 0.020 +KRL plan-1 C10 0.020 +KRL plan-1 C11 0.020 +KRL plan-1 C22 0.020 +KRL plan-1 C23 0.020 +KRL plan-1 H09 0.020 +KRL plan-1 H10 0.020 +KRL plan-1 H23 0.020 +KRL plan-1 N05 0.020 +KRL plan-1 N12 0.020 +KRL plan-1 N24 0.020 +KRL plan-2 C13 0.020 +KRL plan-2 C15 0.020 +KRL plan-2 C16 0.020 +KRL plan-2 C17 0.020 +KRL plan-2 C18 0.020 +KRL plan-2 C19 0.020 +KRL plan-2 H16 0.020 +KRL plan-2 H17 0.020 +KRL plan-2 O21 0.020 +KRL plan-3 C04 0.020 +KRL plan-3 C06 0.020 +KRL plan-3 C08 0.020 +KRL plan-3 N05 0.020 +KRL plan-4 C11 0.020 +KRL plan-4 C13 0.020 +KRL plan-4 HN12 0.020 +KRL plan-4 N12 0.020 +KRL plan-5 C13 0.020 +KRL plan-5 C15 0.020 +KRL plan-5 N12 0.020 +KRL plan-5 O14 0.020 +KRL plan-6 C22 0.020 +KRL plan-6 C25 0.020 +KRL plan-6 C29 0.020 +KRL plan-6 N24 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KRL ring-1 C08 YES +KRL ring-1 C09 YES +KRL ring-1 C10 YES +KRL ring-1 C11 YES +KRL ring-1 C22 YES +KRL ring-1 C23 YES +KRL ring-2 C15 YES +KRL ring-2 C16 YES +KRL ring-2 C17 YES +KRL ring-2 C18 YES +KRL ring-2 O21 YES +KRL ring-3 N02 NO +KRL ring-3 C03 NO +KRL ring-3 C04 NO +KRL ring-3 N05 NO +KRL ring-3 C06 NO +KRL ring-3 C07 NO +KRL ring-4 N24 NO +KRL ring-4 C25 NO +KRL ring-4 C26 NO +KRL ring-4 C27 NO +KRL ring-4 C28 NO +KRL ring-4 C29 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -KRL SMILES_CANONICAL CACTVS 3.352 CN1CCN(CC1)c2ccc(NC(=O)c3oc(cc3)C#N)c(c2)N4CCCCC4 -KRL SMILES CACTVS 3.352 CN1CCN(CC1)c2ccc(NC(=O)c3oc(cc3)C#N)c(c2)N4CCCCC4 -KRL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 CN1CCN(CC1)c2ccc(c(c2)N3CCCCC3)NC(=O)c4ccc(o4)C#N -KRL SMILES "OpenEye OEToolkits" 1.7.0 CN1CCN(CC1)c2ccc(c(c2)N3CCCCC3)NC(=O)c4ccc(o4)C#N -KRL InChI InChI 1.03 InChI=1S/C22H27N5O2/c1-25-11-13-26(14-12-25)17-5-7-19(20(15-17)27-9-3-2-4-10-27)24-22(28)21-8-6-18(16-23)29-21/h5-8,15H,2-4,9-14H2,1H3,(H,24,28) -KRL InChIKey InChI 1.03 UUPPIQKPNBIUKY-UHFFFAOYSA-N +KRL SMILES_CANONICAL CACTVS 3.352 "CN1CCN(CC1)c2ccc(NC(=O)c3oc(cc3)C#N)c(c2)N4CCCCC4" +KRL SMILES CACTVS 3.352 "CN1CCN(CC1)c2ccc(NC(=O)c3oc(cc3)C#N)c(c2)N4CCCCC4" +KRL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN1CCN(CC1)c2ccc(c(c2)N3CCCCC3)NC(=O)c4ccc(o4)C#N" +KRL SMILES "OpenEye OEToolkits" 1.7.0 "CN1CCN(CC1)c2ccc(c(c2)N3CCCCC3)NC(=O)c4ccc(o4)C#N" +KRL InChI InChI 1.03 "InChI=1S/C22H27N5O2/c1-25-11-13-26(14-12-25)17-5-7-19(20(15-17)27-9-3-2-4-10-27)24-22(28)21-8-6-18(16-23)29-21/h5-8,15H,2-4,9-14H2,1H3,(H,24,28)" +KRL InChIKey InChI 1.03 UUPPIQKPNBIUKY-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KRL acedrg 243 "dictionary generator" -KRL acedrg_database 11 "data source" -KRL rdkit 2017.03.2 "Chemoinformatics tool" -KRL refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KRL acedrg 326 "dictionary generator" +KRL acedrg_database 12 "data source" +KRL rdkit 2023.03.3 "Chemoinformatics tool" +KRL servalcat 0.4.120 'optimization tool' diff --git a/k/KRP.cif b/k/KRP.cif index a999294ff..acbde1322 100644 --- a/k/KRP.cif +++ b/k/KRP.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,122 +7,175 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -KRP KRP 3-methyl-5-{[5-(1-methylethyl)-2,6-dioxo-3-propyl-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}benzonitrile NON-POLYMER 46 25 . -# +KRP KRP "3-methyl-5-{[5-(1-methylethyl)-2,6-dioxo-3-propyl-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}benzonitrile" NON-POLYMER 46 25 . + data_comp_KRP -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KRP C1 C CH2 0 6.433 11.007 15.856 -KRP C2 C CH3 0 7.262 9.758 16.065 -KRP C4 C CH2 0 7.158 12.249 16.331 -KRP N5 N NR6 0 8.362 12.564 15.516 -KRP C6 C CR6 0 9.681 12.302 15.973 -KRP C7 C C 0 9.886 11.688 17.331 -KRP O8 O O 0 10.034 10.476 17.408 -KRP C9 C CR6 0 9.945 12.536 18.557 -KRP C10 C CR16 0 10.030 11.936 19.820 -KRP C11 C CR6 0 10.087 12.716 20.969 -KRP C12 C CSP 0 10.173 12.093 22.266 -KRP N13 N NSP 0 10.206 11.611 23.308 -KRP C14 C CR16 0 10.060 14.102 20.858 -KRP C15 C CR6 0 9.977 14.726 19.622 -KRP C16 C CH3 0 9.948 16.233 19.525 -KRP C17 C CR16 0 9.920 13.933 18.478 -KRP C18 C CR6 0 10.796 12.617 15.173 -KRP C19 C CH1 0 12.231 12.354 15.623 -KRP C20 C CH3 0 13.041 13.645 15.757 -KRP C21 C CH3 0 12.953 11.361 14.711 -KRP C22 C CR6 0 10.573 13.212 13.871 -KRP O23 O O 0 11.459 13.534 13.072 -KRP N24 N NR6 0 9.257 13.431 13.508 -KRP C25 C CR6 0 8.140 13.143 14.254 -KRP O26 O O 0 7.018 13.382 13.826 -KRP H1 H H 0 5.582 10.924 16.356 -KRP H1A H H 0 6.216 11.102 14.895 -KRP H2 H H 0 6.752 8.979 15.781 -KRP H2A H H 0 7.487 9.671 17.007 -KRP H2B H H 0 8.080 9.817 15.541 -KRP H4 H H 0 7.412 12.136 17.261 -KRP H4A H H 0 6.548 13.013 16.296 -KRP H10 H H 0 10.048 10.992 19.895 -KRP H14 H H 0 10.098 14.635 21.636 -KRP H16 H H 0 9.943 16.503 18.592 -KRP H16A H H 0 10.733 16.602 19.961 -KRP H16B H H 0 9.149 16.572 19.961 -KRP H17 H H 0 9.864 14.358 17.639 -KRP H19 H H 0 12.205 11.943 16.523 -KRP H20 H H 0 12.485 14.338 16.154 -KRP H20A H H 0 13.344 13.938 14.881 -KRP H20B H H 0 13.812 13.485 16.328 -KRP H21 H H 0 12.334 10.662 14.435 -KRP H21A H H 0 13.696 10.959 15.194 -KRP H21B H H 0 13.292 11.820 13.924 -KRP HN24 H H 0 9.107 13.798 12.706 +KRP C1 C1 C CH2 0 6.559 11.027 16.128 +KRP C2 C2 C CH3 0 6.980 9.890 17.046 +KRP C4 C4 C CH2 0 7.235 12.346 16.464 +KRP N5 N5 N NH0 0 8.421 12.647 15.616 +KRP C6 C6 C CR6 0 9.750 12.259 15.984 +KRP C7 C7 C C 0 10.036 11.723 17.365 +KRP O8 O8 O O 0 10.511 10.597 17.431 +KRP C9 C9 C CR6 0 9.971 12.561 18.608 +KRP C10 C10 C CR16 0 10.187 11.982 19.856 +KRP C11 C11 C CR6 0 10.126 12.753 21.008 +KRP C12 C12 C CSP 0 10.356 12.142 22.293 +KRP N13 N13 N NSP 0 10.538 11.659 23.313 +KRP C14 C14 C CR16 0 9.844 14.108 20.928 +KRP C15 C15 C CR6 0 9.622 14.716 19.701 +KRP C16 C16 C CH3 0 9.312 16.201 19.612 +KRP C17 C17 C CR16 0 9.683 13.932 18.553 +KRP C18 C18 C CR6 0 10.857 12.585 15.114 +KRP C19 C19 C CH1 0 12.324 12.295 15.478 +KRP C20 C20 C CH3 0 13.207 13.550 15.575 +KRP C21 C21 C CH3 0 12.979 11.212 14.605 +KRP C22 C22 C CR6 0 10.556 13.173 13.818 +KRP O23 O23 O O 0 11.390 13.465 12.948 +KRP N24 N24 N NH1 0 9.233 13.420 13.545 +KRP C25 C25 C CR6 0 8.156 13.181 14.355 +KRP O26 O26 O O 0 7.023 13.448 13.984 +KRP H1 H1 H H 0 5.587 11.146 16.188 +KRP H1A H1A H H 0 6.771 10.786 15.200 +KRP H2 H2 H H 0 6.495 9.079 16.801 +KRP H2A H2A H H 0 6.775 10.120 17.973 +KRP H2B H2B H H 0 7.939 9.730 16.956 +KRP H4 H4 H H 0 7.481 12.367 17.408 +KRP H4A H4A H H 0 6.581 13.074 16.378 +KRP H10 H10 H H 0 10.380 11.058 19.922 +KRP H14 H14 H H 0 9.803 14.632 21.713 +KRP H16 H16 H H 0 9.628 16.554 18.762 +KRP H16A H16A H H 0 9.754 16.674 20.337 +KRP H16B H16B H H 0 8.351 16.337 19.678 +KRP H17 H17 H H 0 9.533 14.347 17.720 +KRP H19 H19 H H 0 12.306 11.923 16.391 +KRP H20 H20 H H 0 12.755 14.222 16.112 +KRP H20A H20A H H 0 13.373 13.908 14.686 +KRP H20B H20B H H 0 14.055 13.323 15.994 +KRP H21 H21 H H 0 13.826 10.940 15.000 +KRP H21A H21A H H 0 13.137 11.559 13.710 +KRP H21B H21B H H 0 12.389 10.441 14.551 +KRP HN24 HN24 H H 0 9.045 13.778 12.755 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KRP C1 C(CN[6a]HH)(CH3)(H)2 +KRP C2 C(CCHH)(H)3 +KRP C4 C(N[6a]C[6a]2)(CCHH)(H)2 +KRP N5 N[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(CCHH){1|C<3>,1|C<4>,1|H<1>} +KRP C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(CC[6a]O){1|N<3>,2|O<1>} +KRP C7 C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(O) +KRP O8 O(CC[6a]2) +KRP C9 C[6a](C[6a]C[6a]H)2(CC[6a]O){1|C<2>,1|C<3>,1|C<4>} +KRP C10 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +KRP C11 C[6a](C[6a]C[6a]H)2(CN){1|C<4>,2|C<3>} +KRP C12 C(C[6a]C[6a]2)(N) +KRP N13 N(CC[6a]) +KRP C14 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +KRP C15 C[6a](C[6a]C[6a]H)2(CH3){1|C<2>,2|C<3>} +KRP C16 C(C[6a]C[6a]2)(H)3 +KRP C17 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +KRP C18 C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(CCCH){1|C<3>,1|C<4>,1|H<1>} +KRP C19 C(C[6a]C[6a]2)(CH3)2(H) +KRP C20 C(CC[6a]CH)(H)3 +KRP C21 C(CC[6a]CH)(H)3 +KRP C22 C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,1|N<3>,1|O<1>} +KRP O23 O(C[6a]C[6a]N[6a]) +KRP N24 N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<3>,2|C<4>} +KRP C25 C[6a](N[6a]C[6a]C)(N[6a]C[6a]H)(O){1|O<1>,2|C<3>} +KRP O26 O(C[6a]N[6a]2) +KRP H1 H(CCCH) +KRP H1A H(CCCH) +KRP H2 H(CCHH) +KRP H2A H(CCHH) +KRP H2B H(CCHH) +KRP H4 H(CN[6a]CH) +KRP H4A H(CN[6a]CH) +KRP H10 H(C[6a]C[6a]2) +KRP H14 H(C[6a]C[6a]2) +KRP H16 H(CC[6a]HH) +KRP H16A H(CC[6a]HH) +KRP H16B H(CC[6a]HH) +KRP H17 H(C[6a]C[6a]2) +KRP H19 H(CC[6a]CC) +KRP H20 H(CCHH) +KRP H20A H(CCHH) +KRP H20B H(CCHH) +KRP H21 H(CCHH) +KRP H21A H(CCHH) +KRP H21B H(CCHH) +KRP HN24 H(N[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KRP C1 C2 SINGLE n 1.514 0.0100 1.514 0.0100 -KRP C1 C4 SINGLE n 1.512 0.0100 1.512 0.0100 -KRP C4 N5 SINGLE n 1.478 0.0100 1.478 0.0100 -KRP N5 C25 SINGLE y 1.393 0.0125 1.393 0.0125 -KRP N5 C6 SINGLE y 1.390 0.0144 1.390 0.0144 -KRP C6 C18 DOUBLE y 1.396 0.0100 1.396 0.0100 -KRP C6 C7 SINGLE n 1.482 0.0193 1.482 0.0193 -KRP C7 O8 DOUBLE n 1.222 0.0126 1.222 0.0126 -KRP C7 C9 SINGLE n 1.485 0.0100 1.485 0.0100 -KRP C9 C17 SINGLE y 1.392 0.0100 1.392 0.0100 -KRP C9 C10 DOUBLE y 1.393 0.0115 1.393 0.0115 -KRP C10 C11 SINGLE y 1.387 0.0100 1.387 0.0100 -KRP C11 C14 DOUBLE y 1.388 0.0100 1.388 0.0100 -KRP C11 C12 SINGLE n 1.441 0.0104 1.441 0.0104 -KRP C12 N13 TRIPLE n 1.149 0.0200 1.149 0.0200 -KRP C14 C15 SINGLE y 1.384 0.0100 1.384 0.0100 -KRP C15 C17 DOUBLE y 1.388 0.0100 1.388 0.0100 -KRP C15 C16 SINGLE n 1.509 0.0144 1.509 0.0144 -KRP C18 C22 SINGLE y 1.443 0.0100 1.443 0.0100 -KRP C18 C19 SINGLE n 1.518 0.0100 1.518 0.0100 -KRP C19 C21 SINGLE n 1.527 0.0115 1.527 0.0115 -KRP C19 C20 SINGLE n 1.527 0.0115 1.527 0.0115 -KRP C22 O23 DOUBLE n 1.234 0.0141 1.234 0.0141 -KRP C22 N24 SINGLE y 1.383 0.0100 1.383 0.0100 -KRP N24 C25 SINGLE y 1.373 0.0100 1.373 0.0100 -KRP C25 O26 DOUBLE n 1.222 0.0104 1.222 0.0104 -KRP C1 H1 SINGLE n 1.089 0.0100 0.991 0.0200 -KRP C1 H1A SINGLE n 1.089 0.0100 0.991 0.0200 -KRP C2 H2 SINGLE n 1.089 0.0100 0.973 0.0157 -KRP C2 H2A SINGLE n 1.089 0.0100 0.973 0.0157 -KRP C2 H2B SINGLE n 1.089 0.0100 0.973 0.0157 -KRP C4 H4 SINGLE n 1.089 0.0100 0.978 0.0200 -KRP C4 H4A SINGLE n 1.089 0.0100 0.978 0.0200 -KRP C10 H10 SINGLE n 1.082 0.0130 0.948 0.0147 -KRP C14 H14 SINGLE n 1.082 0.0130 0.944 0.0123 -KRP C16 H16 SINGLE n 1.089 0.0100 0.971 0.0135 -KRP C16 H16A SINGLE n 1.089 0.0100 0.971 0.0135 -KRP C16 H16B SINGLE n 1.089 0.0100 0.971 0.0135 -KRP C17 H17 SINGLE n 1.082 0.0130 0.944 0.0147 -KRP C19 H19 SINGLE n 1.089 0.0100 0.994 0.0142 -KRP C20 H20 SINGLE n 1.089 0.0100 0.973 0.0141 -KRP C20 H20A SINGLE n 1.089 0.0100 0.973 0.0141 -KRP C20 H20B SINGLE n 1.089 0.0100 0.973 0.0141 -KRP C21 H21 SINGLE n 1.089 0.0100 0.973 0.0141 -KRP C21 H21A SINGLE n 1.089 0.0100 0.973 0.0141 -KRP C21 H21B SINGLE n 1.089 0.0100 0.973 0.0141 -KRP N24 HN24 SINGLE n 1.016 0.0100 0.893 0.0200 +KRP C1 C2 SINGLE n 1.518 0.0100 1.518 0.0100 +KRP C1 C4 SINGLE n 1.511 0.0100 1.511 0.0100 +KRP C4 N5 SINGLE n 1.478 0.0100 1.478 0.0100 +KRP N5 C25 SINGLE y 1.383 0.0136 1.383 0.0136 +KRP N5 C6 SINGLE y 1.397 0.0167 1.397 0.0167 +KRP C6 C18 DOUBLE y 1.408 0.0164 1.408 0.0164 +KRP C6 C7 SINGLE n 1.492 0.0136 1.492 0.0136 +KRP C7 O8 DOUBLE n 1.221 0.0100 1.221 0.0100 +KRP C7 C9 SINGLE n 1.488 0.0105 1.488 0.0105 +KRP C9 C17 SINGLE y 1.397 0.0100 1.397 0.0100 +KRP C9 C10 DOUBLE y 1.389 0.0100 1.389 0.0100 +KRP C10 C11 SINGLE y 1.389 0.0100 1.389 0.0100 +KRP C11 C14 DOUBLE y 1.389 0.0100 1.389 0.0100 +KRP C11 C12 SINGLE n 1.441 0.0105 1.441 0.0105 +KRP C12 N13 TRIPLE n 1.143 0.0104 1.143 0.0104 +KRP C14 C15 SINGLE y 1.387 0.0100 1.387 0.0100 +KRP C15 C17 DOUBLE y 1.388 0.0108 1.388 0.0108 +KRP C15 C16 SINGLE n 1.519 0.0100 1.519 0.0100 +KRP C18 C22 SINGLE y 1.446 0.0112 1.446 0.0112 +KRP C18 C19 SINGLE n 1.519 0.0120 1.519 0.0120 +KRP C19 C21 SINGLE n 1.526 0.0144 1.526 0.0144 +KRP C19 C20 SINGLE n 1.526 0.0144 1.526 0.0144 +KRP C22 O23 DOUBLE n 1.238 0.0156 1.238 0.0156 +KRP C22 N24 SINGLE y 1.381 0.0122 1.381 0.0122 +KRP N24 C25 SINGLE y 1.373 0.0100 1.373 0.0100 +KRP C25 O26 DOUBLE n 1.221 0.0110 1.221 0.0110 +KRP C1 H1 SINGLE n 1.092 0.0100 0.982 0.0200 +KRP C1 H1A SINGLE n 1.092 0.0100 0.982 0.0200 +KRP C2 H2 SINGLE n 1.092 0.0100 0.976 0.0140 +KRP C2 H2A SINGLE n 1.092 0.0100 0.976 0.0140 +KRP C2 H2B SINGLE n 1.092 0.0100 0.976 0.0140 +KRP C4 H4 SINGLE n 1.092 0.0100 0.982 0.0183 +KRP C4 H4A SINGLE n 1.092 0.0100 0.982 0.0183 +KRP C10 H10 SINGLE n 1.085 0.0150 0.947 0.0149 +KRP C14 H14 SINGLE n 1.085 0.0150 0.945 0.0132 +KRP C16 H16 SINGLE n 1.092 0.0100 0.972 0.0144 +KRP C16 H16A SINGLE n 1.092 0.0100 0.972 0.0144 +KRP C16 H16B SINGLE n 1.092 0.0100 0.972 0.0144 +KRP C17 H17 SINGLE n 1.085 0.0150 0.944 0.0149 +KRP C19 H19 SINGLE n 1.092 0.0100 0.993 0.0145 +KRP C20 H20 SINGLE n 1.092 0.0100 0.972 0.0148 +KRP C20 H20A SINGLE n 1.092 0.0100 0.972 0.0148 +KRP C20 H20B SINGLE n 1.092 0.0100 0.972 0.0148 +KRP C21 H21 SINGLE n 1.092 0.0100 0.972 0.0148 +KRP C21 H21A SINGLE n 1.092 0.0100 0.972 0.0148 +KRP C21 H21B SINGLE n 1.092 0.0100 0.972 0.0148 +KRP N24 HN24 SINGLE n 1.013 0.0120 0.887 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -131,88 +183,89 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KRP C2 C1 C4 111.275 1.50 -KRP C2 C1 H1 109.660 1.50 -KRP C2 C1 H1A 109.660 1.50 -KRP C4 C1 H1 109.034 1.50 -KRP C4 C1 H1A 109.034 1.50 -KRP H1 C1 H1A 108.396 1.61 -KRP C1 C2 H2 109.467 1.50 -KRP C1 C2 H2A 109.467 1.50 -KRP C1 C2 H2B 109.467 1.50 -KRP H2 C2 H2A 109.380 1.50 -KRP H2 C2 H2B 109.380 1.50 -KRP H2A C2 H2B 109.380 1.50 -KRP C1 C4 N5 112.465 1.50 -KRP C1 C4 H4 110.040 1.52 -KRP C1 C4 H4A 110.040 1.52 -KRP N5 C4 H4 108.980 1.50 -KRP N5 C4 H4A 108.980 1.50 -KRP H4 C4 H4A 107.952 1.50 -KRP C4 N5 C25 117.614 1.50 -KRP C4 N5 C6 121.215 1.50 -KRP C25 N5 C6 121.171 1.50 -KRP N5 C6 C18 120.242 1.50 -KRP N5 C6 C7 117.814 3.00 -KRP C18 C6 C7 121.944 2.69 -KRP C6 C7 O8 120.001 1.52 -KRP C6 C7 C9 119.475 2.22 -KRP O8 C7 C9 120.524 1.68 -KRP C7 C9 C17 120.173 2.12 -KRP C7 C9 C10 120.173 2.12 -KRP C17 C9 C10 119.653 1.50 -KRP C9 C10 C11 120.391 1.50 -KRP C9 C10 H10 119.682 1.50 -KRP C11 C10 H10 119.927 1.50 -KRP C10 C11 C14 119.484 1.50 -KRP C10 C11 C12 120.258 1.50 -KRP C14 C11 C12 120.258 1.50 -KRP C11 C12 N13 177.968 1.50 -KRP C11 C14 C15 121.316 1.50 -KRP C11 C14 H14 119.799 1.50 -KRP C15 C14 H14 118.885 1.50 -KRP C14 C15 C17 118.134 1.50 -KRP C14 C15 C16 120.933 1.50 -KRP C17 C15 C16 120.933 1.50 -KRP C15 C16 H16 109.567 1.50 -KRP C15 C16 H16A 109.567 1.50 -KRP C15 C16 H16B 109.567 1.50 -KRP H16 C16 H16A 109.348 1.50 -KRP H16 C16 H16B 109.348 1.50 -KRP H16A C16 H16B 109.348 1.50 -KRP C9 C17 C15 121.021 1.50 -KRP C9 C17 H17 119.824 1.50 -KRP C15 C17 H17 119.155 1.50 -KRP C6 C18 C22 118.981 1.50 -KRP C6 C18 C19 121.626 1.50 -KRP C22 C18 C19 119.393 1.50 -KRP C18 C19 C21 111.728 1.50 -KRP C18 C19 C20 111.728 1.50 -KRP C18 C19 H19 107.644 1.50 -KRP C21 C19 C20 110.194 1.50 -KRP C21 C19 H19 107.649 1.50 -KRP C20 C19 H19 107.649 1.50 -KRP C19 C20 H20 109.530 1.50 -KRP C19 C20 H20A 109.530 1.50 -KRP C19 C20 H20B 109.530 1.50 -KRP H20 C20 H20A 109.411 1.50 -KRP H20 C20 H20B 109.411 1.50 -KRP H20A C20 H20B 109.411 1.50 -KRP C19 C21 H21 109.530 1.50 -KRP C19 C21 H21A 109.530 1.50 -KRP C19 C21 H21B 109.530 1.50 -KRP H21 C21 H21A 109.411 1.50 -KRP H21 C21 H21B 109.411 1.50 -KRP H21A C21 H21B 109.411 1.50 -KRP C18 C22 O23 124.580 1.50 -KRP C18 C22 N24 116.469 1.50 -KRP O23 C22 N24 118.951 1.50 -KRP C22 N24 C25 126.828 1.50 -KRP C22 N24 HN24 117.273 1.81 -KRP C25 N24 HN24 115.899 1.50 -KRP N5 C25 N24 116.309 1.50 -KRP N5 C25 O26 121.664 1.50 -KRP N24 C25 O26 122.028 1.50 +KRP C2 C1 C4 110.672 1.50 +KRP C2 C1 H1 109.472 1.50 +KRP C2 C1 H1A 109.472 1.50 +KRP C4 C1 H1 109.181 1.50 +KRP C4 C1 H1A 109.181 1.50 +KRP H1 C1 H1A 108.130 1.95 +KRP C1 C2 H2 109.548 1.50 +KRP C1 C2 H2A 109.548 1.50 +KRP C1 C2 H2B 109.548 1.50 +KRP H2 C2 H2A 109.381 1.50 +KRP H2 C2 H2B 109.381 1.50 +KRP H2A C2 H2B 109.381 1.50 +KRP C1 C4 N5 112.438 1.50 +KRP C1 C4 H4 109.523 1.50 +KRP C1 C4 H4A 109.523 1.50 +KRP N5 C4 H4 108.972 1.50 +KRP N5 C4 H4A 108.972 1.50 +KRP H4 C4 H4A 108.096 3.00 +KRP C4 N5 C25 117.753 1.50 +KRP C4 N5 C6 121.264 1.50 +KRP C25 N5 C6 120.990 1.70 +KRP N5 C6 C18 120.563 3.00 +KRP N5 C6 C7 120.445 3.00 +KRP C18 C6 C7 118.992 3.00 +KRP C6 C7 O8 120.035 2.62 +KRP C6 C7 C9 119.553 3.00 +KRP O8 C7 C9 120.411 2.00 +KRP C7 C9 C17 120.290 3.00 +KRP C7 C9 C10 120.290 3.00 +KRP C17 C9 C10 119.419 1.50 +KRP C9 C10 C11 120.538 1.50 +KRP C9 C10 H10 119.576 1.50 +KRP C11 C10 H10 119.886 1.50 +KRP C10 C11 C14 120.566 1.50 +KRP C10 C11 C12 119.717 1.50 +KRP C14 C11 C12 119.717 1.50 +KRP C11 C12 N13 180.000 3.00 +KRP C11 C14 C15 120.825 1.50 +KRP C11 C14 H14 120.123 1.50 +KRP C15 C14 H14 119.052 1.50 +KRP C14 C15 C17 117.910 1.50 +KRP C14 C15 C16 121.045 1.50 +KRP C17 C15 C16 121.045 1.50 +KRP C15 C16 H16 109.565 1.50 +KRP C15 C16 H16A 109.565 1.50 +KRP C15 C16 H16B 109.565 1.50 +KRP H16 C16 H16A 109.334 1.91 +KRP H16 C16 H16B 109.334 1.91 +KRP H16A C16 H16B 109.334 1.91 +KRP C9 C17 C15 120.742 1.50 +KRP C9 C17 H17 120.010 1.50 +KRP C15 C17 H17 119.248 1.50 +KRP C6 C18 C22 118.933 1.50 +KRP C6 C18 C19 121.555 1.50 +KRP C22 C18 C19 119.512 1.50 +KRP C18 C19 C21 113.350 2.02 +KRP C18 C19 C20 113.350 2.02 +KRP C18 C19 H19 105.548 3.00 +KRP C21 C19 C20 110.205 1.68 +KRP C21 C19 H19 107.636 1.50 +KRP C20 C19 H19 107.636 1.50 +KRP C19 C20 H20 109.530 1.50 +KRP C19 C20 H20A 109.530 1.50 +KRP C19 C20 H20B 109.530 1.50 +KRP H20 C20 H20A 109.394 1.50 +KRP H20 C20 H20B 109.394 1.50 +KRP H20A C20 H20B 109.394 1.50 +KRP C19 C21 H21 109.530 1.50 +KRP C19 C21 H21A 109.530 1.50 +KRP C19 C21 H21B 109.530 1.50 +KRP H21 C21 H21A 109.394 1.50 +KRP H21 C21 H21B 109.394 1.50 +KRP H21A C21 H21B 109.394 1.50 +KRP C18 C22 O23 124.404 1.50 +KRP C18 C22 N24 116.459 1.50 +KRP O23 C22 N24 119.137 1.50 +KRP C22 N24 C25 126.900 1.50 +KRP C22 N24 HN24 117.264 3.00 +KRP C25 N24 HN24 115.836 2.73 +KRP N5 C25 N24 116.154 1.50 +KRP N5 C25 O26 121.727 1.50 +KRP N24 C25 O26 122.119 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -223,28 +276,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KRP sp3_sp3_1 C4 C1 C2 H2 180.000 10.0 3 -KRP sp3_sp3_10 C2 C1 C4 N5 180.000 10.0 3 -KRP const_10 C11 C14 C15 C16 180.000 10.0 2 -KRP sp2_sp3_7 C14 C15 C16 H16 150.000 10.0 6 -KRP const_sp2_sp2_7 C16 C15 C17 C9 180.000 5.0 2 -KRP sp2_sp3_14 C6 C18 C19 C21 -90.000 10.0 6 -KRP const_36 C19 C18 C22 O23 0.000 10.0 2 -KRP sp3_sp3_28 C21 C19 C20 H20 180.000 10.0 3 -KRP sp3_sp3_22 C20 C19 C21 H21 60.000 10.0 3 -KRP const_31 O23 C22 N24 C25 180.000 10.0 2 -KRP const_27 O26 C25 N24 C22 180.000 10.0 2 -KRP sp2_sp3_2 C25 N5 C4 C1 -90.000 10.0 6 -KRP const_24 O26 C25 N5 C4 0.000 10.0 2 -KRP const_44 C7 C6 N5 C4 0.000 10.0 2 -KRP const_40 C19 C18 C6 C7 0.000 10.0 2 -KRP sp2_sp2_2 N5 C6 C7 O8 0.000 5.0 2 -KRP sp2_sp2_7 O8 C7 C9 C17 0.000 5.0 2 -KRP const_sp2_sp2_2 C15 C17 C9 C7 180.000 5.0 2 -KRP const_46 C11 C10 C9 C7 180.000 10.0 2 -KRP const_18 C9 C10 C11 C12 180.000 10.0 2 -KRP other_tor_1 N13 C12 C11 C10 90.000 10.0 1 -KRP const_15 C12 C11 C14 C15 180.000 10.0 2 +KRP sp3_sp3_1 C4 C1 C2 H2 180.000 10.0 3 +KRP sp3_sp3_2 C2 C1 C4 N5 180.000 10.0 3 +KRP const_0 C11 C14 C15 C16 180.000 0.0 1 +KRP sp2_sp3_1 C14 C15 C16 H16 150.000 20.0 6 +KRP const_1 C16 C15 C17 C9 180.000 0.0 1 +KRP sp2_sp3_2 C6 C18 C19 C21 -90.000 20.0 6 +KRP const_2 C19 C18 C22 O23 0.000 0.0 1 +KRP sp3_sp3_3 C21 C19 C20 H20 180.000 10.0 3 +KRP sp3_sp3_4 C20 C19 C21 H21 60.000 10.0 3 +KRP const_3 O23 C22 N24 C25 180.000 0.0 1 +KRP const_4 O26 C25 N24 C22 180.000 0.0 1 +KRP sp2_sp3_3 C25 N5 C4 C1 -90.000 20.0 6 +KRP const_5 O26 C25 N5 C4 0.000 0.0 1 +KRP const_6 C7 C6 N5 C4 0.000 0.0 1 +KRP const_7 C19 C18 C6 C7 0.000 0.0 1 +KRP sp2_sp2_1 N5 C6 C7 O8 0.000 5.0 2 +KRP sp2_sp2_2 O8 C7 C9 C17 0.000 5.0 2 +KRP const_8 C15 C17 C9 C7 180.000 0.0 1 +KRP const_9 C11 C10 C9 C7 180.000 0.0 1 +KRP const_10 C9 C10 C11 C12 180.000 0.0 1 +KRP const_11 C12 C11 C14 C15 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -253,58 +306,79 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -KRP chir_1 C19 C18 C21 C20 both +KRP chir_1 C19 C18 C21 C20 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -KRP plan-1 C10 0.020 -KRP plan-1 C11 0.020 -KRP plan-1 C12 0.020 -KRP plan-1 C14 0.020 -KRP plan-1 C15 0.020 -KRP plan-1 C16 0.020 -KRP plan-1 C17 0.020 -KRP plan-1 C7 0.020 -KRP plan-1 C9 0.020 -KRP plan-1 H10 0.020 -KRP plan-1 H14 0.020 -KRP plan-1 H17 0.020 -KRP plan-2 C18 0.020 -KRP plan-2 C19 0.020 -KRP plan-2 C22 0.020 -KRP plan-2 C25 0.020 -KRP plan-2 C4 0.020 -KRP plan-2 C6 0.020 -KRP plan-2 C7 0.020 -KRP plan-2 HN24 0.020 -KRP plan-2 N24 0.020 -KRP plan-2 N5 0.020 -KRP plan-2 O23 0.020 -KRP plan-2 O26 0.020 -KRP plan-3 C6 0.020 -KRP plan-3 C7 0.020 -KRP plan-3 C9 0.020 -KRP plan-3 O8 0.020 +KRP plan-1 C10 0.020 +KRP plan-1 C11 0.020 +KRP plan-1 C12 0.020 +KRP plan-1 C14 0.020 +KRP plan-1 C15 0.020 +KRP plan-1 C16 0.020 +KRP plan-1 C17 0.020 +KRP plan-1 C7 0.020 +KRP plan-1 C9 0.020 +KRP plan-1 H10 0.020 +KRP plan-1 H14 0.020 +KRP plan-1 H17 0.020 +KRP plan-2 C18 0.020 +KRP plan-2 C19 0.020 +KRP plan-2 C22 0.020 +KRP plan-2 C25 0.020 +KRP plan-2 C4 0.020 +KRP plan-2 C6 0.020 +KRP plan-2 C7 0.020 +KRP plan-2 HN24 0.020 +KRP plan-2 N24 0.020 +KRP plan-2 N5 0.020 +KRP plan-2 O23 0.020 +KRP plan-2 O26 0.020 +KRP plan-3 C6 0.020 +KRP plan-3 C7 0.020 +KRP plan-3 C9 0.020 +KRP plan-3 O8 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KRP ring-1 C9 YES +KRP ring-1 C10 YES +KRP ring-1 C11 YES +KRP ring-1 C14 YES +KRP ring-1 C15 YES +KRP ring-1 C17 YES +KRP ring-2 N5 YES +KRP ring-2 C6 YES +KRP ring-2 C18 YES +KRP ring-2 C22 YES +KRP ring-2 N24 YES +KRP ring-2 C25 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -KRP SMILES_CANONICAL CACTVS 3.352 CCCN1C(=O)NC(=O)C(=C1C(=O)c2cc(C)cc(c2)C#N)C(C)C -KRP SMILES CACTVS 3.352 CCCN1C(=O)NC(=O)C(=C1C(=O)c2cc(C)cc(c2)C#N)C(C)C -KRP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 CCCN1C(=C(C(=O)NC1=O)C(C)C)C(=O)c2cc(cc(c2)C#N)C -KRP SMILES "OpenEye OEToolkits" 1.7.0 CCCN1C(=C(C(=O)NC1=O)C(C)C)C(=O)c2cc(cc(c2)C#N)C -KRP InChI InChI 1.03 InChI=1S/C19H21N3O3/c1-5-6-22-16(15(11(2)3)18(24)21-19(22)25)17(23)14-8-12(4)7-13(9-14)10-20/h7-9,11H,5-6H2,1-4H3,(H,21,24,25) -KRP InChIKey InChI 1.03 ZXONPSZUOLSXSE-UHFFFAOYSA-N +KRP SMILES_CANONICAL CACTVS 3.352 "CCCN1C(=O)NC(=O)C(=C1C(=O)c2cc(C)cc(c2)C#N)C(C)C" +KRP SMILES CACTVS 3.352 "CCCN1C(=O)NC(=O)C(=C1C(=O)c2cc(C)cc(c2)C#N)C(C)C" +KRP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCN1C(=C(C(=O)NC1=O)C(C)C)C(=O)c2cc(cc(c2)C#N)C" +KRP SMILES "OpenEye OEToolkits" 1.7.0 "CCCN1C(=C(C(=O)NC1=O)C(C)C)C(=O)c2cc(cc(c2)C#N)C" +KRP InChI InChI 1.03 "InChI=1S/C19H21N3O3/c1-5-6-22-16(15(11(2)3)18(24)21-19(22)25)17(23)14-8-12(4)7-13(9-14)10-20/h7-9,11H,5-6H2,1-4H3,(H,21,24,25)" +KRP InChIKey InChI 1.03 ZXONPSZUOLSXSE-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KRP acedrg 243 "dictionary generator" -KRP acedrg_database 11 "data source" -KRP rdkit 2017.03.2 "Chemoinformatics tool" -KRP refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KRP acedrg 326 "dictionary generator" +KRP acedrg_database 12 "data source" +KRP rdkit 2023.03.3 "Chemoinformatics tool" +KRP servalcat 0.4.120 'optimization tool' diff --git a/k/KRV.cif b/k/KRV.cif index 7c49d9794..f8a323836 100644 --- a/k/KRV.cif +++ b/k/KRV.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,116 +7,166 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -KRV KRV 3-{[3-ethyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile NON-POLYMER 43 24 . -# +KRV KRV "3-{[3-ethyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile" NON-POLYMER 43 24 . + data_comp_KRV -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KRV C1 C CH2 0 6.653 12.136 16.711 -KRV C2 C CH3 0 6.170 10.745 16.390 -KRV N8 N NR6 0 7.863 12.510 15.922 -KRV C9 C CR6 0 7.657 13.189 14.708 -KRV N10 N NR6 0 8.784 13.518 13.996 -KRV C11 C CR6 0 10.094 13.247 14.347 -KRV C12 C CR6 0 10.297 12.540 15.596 -KRV C13 C CR6 0 9.170 12.182 16.361 -KRV C14 C C 0 9.298 11.450 17.667 -KRV O15 O O 0 9.043 10.254 17.708 -KRV C16 C CR6 0 9.725 12.169 18.900 -KRV C17 C CR16 0 10.455 11.492 19.883 -KRV C18 C CR6 0 10.860 12.152 21.037 -KRV C19 C CSP 0 11.611 11.453 22.049 -KRV N20 N NSP 0 12.158 10.891 22.889 -KRV C21 C CR16 0 10.534 13.494 21.207 -KRV C22 C CR6 0 9.811 14.190 20.248 -KRV C23 C CR16 0 9.411 13.516 19.097 -KRV C24 C CH3 0 9.468 15.646 20.448 -KRV C25 C CH1 0 11.724 12.216 16.031 -KRV C26 C CH3 0 12.530 13.481 16.334 -KRV C27 C CH3 0 12.462 11.340 15.017 -KRV O28 O O 0 10.991 13.619 13.583 -KRV O29 O O 0 6.542 13.481 14.296 -KRV H1 H H 0 6.849 12.199 17.661 -KRV H1A H H 0 5.937 12.772 16.535 -KRV H2 H H 0 5.811 10.331 17.191 -KRV H2A H H 0 6.906 10.208 16.055 -KRV H2B H H 0 5.474 10.790 15.714 -KRV HN10 H H 0 8.646 13.954 13.227 -KRV H17 H H 0 10.675 10.577 19.761 -KRV H21 H H 0 10.807 13.946 21.989 -KRV H23 H H 0 8.919 13.987 18.444 -KRV H24 H H 0 9.312 16.065 19.586 -KRV H24A H H 0 10.203 16.095 20.896 -KRV H24B H H 0 8.666 15.719 20.992 -KRV H25 H H 0 11.684 11.697 16.873 -KRV H26 H H 0 11.988 14.092 16.862 -KRV H26A H H 0 12.788 13.915 15.503 -KRV H26B H H 0 13.329 13.243 16.835 -KRV H27 H H 0 11.836 10.718 14.605 -KRV H27A H H 0 13.161 10.838 15.472 -KRV H27B H H 0 12.864 11.897 14.328 +KRV C1 C1 C CH2 0 -0.590 3.215 -1.118 +KRV C2 C2 C CH3 0 0.399 3.645 -0.057 +KRV N8 N8 N NH0 0 -1.473 2.107 -0.669 +KRV C9 C9 C CR6 0 -2.664 2.486 -0.052 +KRV N10 N10 N NH1 0 -3.472 1.481 0.406 +KRV C11 C11 C CR6 0 -3.233 0.130 0.358 +KRV C12 C12 C CR6 0 -1.978 -0.293 -0.244 +KRV C13 C13 C CR6 0 -1.062 0.732 -0.696 +KRV C14 C14 C C 0 0.216 0.330 -1.398 +KRV O15 O15 O O 0 0.312 0.630 -2.580 +KRV C16 C16 C CR6 0 1.422 -0.223 -0.697 +KRV C17 C17 C CR16 0 2.526 -0.646 -1.433 +KRV C18 C18 C CR6 0 3.642 -1.164 -0.793 +KRV C19 C19 C CSP 0 4.779 -1.592 -1.567 +KRV N20 N20 N NSP 0 5.682 -1.932 -2.181 +KRV C21 C21 C CR16 0 3.666 -1.272 0.589 +KRV C22 C22 C CR6 0 2.582 -0.863 1.352 +KRV C23 C23 C CR16 0 1.468 -0.349 0.699 +KRV C24 C24 C CH3 0 2.609 -0.984 2.868 +KRV C25 C25 C CH1 0 -1.668 -1.797 -0.337 +KRV C26 C26 C CH3 0 -1.517 -2.501 1.023 +KRV C27 C27 C CH3 0 -2.623 -2.569 -1.263 +KRV O28 O28 O O 0 -4.097 -0.626 0.829 +KRV O29 O29 O O 0 -2.998 3.656 0.057 +KRV H1 H1 H H 0 -1.131 3.985 -1.380 +KRV H1A H1A H H 0 -0.105 2.949 -1.917 +KRV H2 H2 H H 0 0.949 4.367 -0.399 +KRV H2A H2A H H 0 0.966 2.895 0.183 +KRV H2B H2B H H 0 -0.080 3.951 0.729 +KRV HN10 HN10 H H 0 -4.235 1.742 0.775 +KRV H17 H17 H H 0 2.519 -0.577 -2.377 +KRV H21 H21 H H 0 4.427 -1.625 1.024 +KRV H23 H23 H H 0 0.732 -0.071 1.219 +KRV H24 H24 H H 0 2.060 -0.285 3.264 +KRV H24A H24A H H 0 3.522 -0.893 3.190 +KRV H24B H24B H H 0 2.261 -1.852 3.131 +KRV H25 H25 H H 0 -0.782 -1.857 -0.767 +KRV H26 H26 H H 0 -0.932 -1.975 1.594 +KRV H26A H26A H H 0 -1.129 -3.383 0.894 +KRV H26B H26B H H 0 -2.386 -2.589 1.449 +KRV H27 H27 H H 0 -3.498 -2.647 -0.846 +KRV H27A H27A H H 0 -2.266 -3.458 -1.435 +KRV H27B H27B H H 0 -2.710 -2.092 -2.106 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KRV C1 C(N[6a]C[6a]2)(CH3)(H)2 +KRV C2 C(CN[6a]HH)(H)3 +KRV N8 N[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(CCHH){1|C<3>,1|C<4>,1|H<1>} +KRV C9 C[6a](N[6a]C[6a]C)(N[6a]C[6a]H)(O){1|O<1>,2|C<3>} +KRV N10 N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<3>,2|C<4>} +KRV C11 C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,1|N<3>,1|O<1>} +KRV C12 C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(CCCH){1|C<3>,1|C<4>,1|H<1>} +KRV C13 C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(CC[6a]O){1|N<3>,2|O<1>} +KRV C14 C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(O) +KRV O15 O(CC[6a]2) +KRV C16 C[6a](C[6a]C[6a]H)2(CC[6a]O){1|C<2>,1|C<3>,1|C<4>} +KRV C17 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +KRV C18 C[6a](C[6a]C[6a]H)2(CN){1|C<4>,2|C<3>} +KRV C19 C(C[6a]C[6a]2)(N) +KRV N20 N(CC[6a]) +KRV C21 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +KRV C22 C[6a](C[6a]C[6a]H)2(CH3){1|C<2>,2|C<3>} +KRV C23 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +KRV C24 C(C[6a]C[6a]2)(H)3 +KRV C25 C(C[6a]C[6a]2)(CH3)2(H) +KRV C26 C(CC[6a]CH)(H)3 +KRV C27 C(CC[6a]CH)(H)3 +KRV O28 O(C[6a]C[6a]N[6a]) +KRV O29 O(C[6a]N[6a]2) +KRV H1 H(CN[6a]CH) +KRV H1A H(CN[6a]CH) +KRV H2 H(CCHH) +KRV H2A H(CCHH) +KRV H2B H(CCHH) +KRV HN10 H(N[6a]C[6a]2) +KRV H17 H(C[6a]C[6a]2) +KRV H21 H(C[6a]C[6a]2) +KRV H23 H(C[6a]C[6a]2) +KRV H24 H(CC[6a]HH) +KRV H24A H(CC[6a]HH) +KRV H24B H(CC[6a]HH) +KRV H25 H(CC[6a]CC) +KRV H26 H(CCHH) +KRV H26A H(CCHH) +KRV H26B H(CCHH) +KRV H27 H(CCHH) +KRV H27A H(CCHH) +KRV H27B H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KRV C1 N8 SINGLE n 1.483 0.0100 1.483 0.0100 -KRV C1 C2 SINGLE n 1.506 0.0134 1.506 0.0134 -KRV N8 C9 SINGLE y 1.393 0.0125 1.393 0.0125 -KRV N8 C13 SINGLE y 1.390 0.0144 1.390 0.0144 -KRV C9 N10 SINGLE y 1.373 0.0100 1.373 0.0100 -KRV C9 O29 DOUBLE n 1.222 0.0104 1.222 0.0104 -KRV N10 C11 SINGLE y 1.383 0.0100 1.383 0.0100 -KRV C11 O28 DOUBLE n 1.234 0.0141 1.234 0.0141 -KRV C11 C12 SINGLE y 1.443 0.0100 1.443 0.0100 -KRV C12 C25 SINGLE n 1.518 0.0100 1.518 0.0100 -KRV C12 C13 DOUBLE y 1.396 0.0100 1.396 0.0100 -KRV C13 C14 SINGLE n 1.482 0.0193 1.482 0.0193 -KRV C14 O15 DOUBLE n 1.222 0.0126 1.222 0.0126 -KRV C14 C16 SINGLE n 1.485 0.0100 1.485 0.0100 -KRV C16 C23 SINGLE y 1.392 0.0100 1.392 0.0100 -KRV C16 C17 DOUBLE y 1.393 0.0115 1.393 0.0115 -KRV C17 C18 SINGLE y 1.387 0.0100 1.387 0.0100 -KRV C18 C21 DOUBLE y 1.388 0.0100 1.388 0.0100 -KRV C18 C19 SINGLE n 1.441 0.0104 1.441 0.0104 -KRV C19 N20 TRIPLE n 1.149 0.0200 1.149 0.0200 -KRV C21 C22 SINGLE y 1.384 0.0100 1.384 0.0100 -KRV C22 C23 DOUBLE y 1.388 0.0100 1.388 0.0100 -KRV C22 C24 SINGLE n 1.509 0.0144 1.509 0.0144 -KRV C25 C27 SINGLE n 1.527 0.0115 1.527 0.0115 -KRV C25 C26 SINGLE n 1.527 0.0115 1.527 0.0115 -KRV C1 H1 SINGLE n 1.089 0.0100 0.975 0.0200 -KRV C1 H1A SINGLE n 1.089 0.0100 0.975 0.0200 -KRV C2 H2 SINGLE n 1.089 0.0100 0.971 0.0200 -KRV C2 H2A SINGLE n 1.089 0.0100 0.971 0.0200 -KRV C2 H2B SINGLE n 1.089 0.0100 0.971 0.0200 -KRV N10 HN10 SINGLE n 1.016 0.0100 0.893 0.0200 -KRV C17 H17 SINGLE n 1.082 0.0130 0.948 0.0147 -KRV C21 H21 SINGLE n 1.082 0.0130 0.944 0.0123 -KRV C23 H23 SINGLE n 1.082 0.0130 0.944 0.0147 -KRV C24 H24 SINGLE n 1.089 0.0100 0.971 0.0135 -KRV C24 H24A SINGLE n 1.089 0.0100 0.971 0.0135 -KRV C24 H24B SINGLE n 1.089 0.0100 0.971 0.0135 -KRV C25 H25 SINGLE n 1.089 0.0100 0.994 0.0142 -KRV C26 H26 SINGLE n 1.089 0.0100 0.973 0.0141 -KRV C26 H26A SINGLE n 1.089 0.0100 0.973 0.0141 -KRV C26 H26B SINGLE n 1.089 0.0100 0.973 0.0141 -KRV C27 H27 SINGLE n 1.089 0.0100 0.973 0.0141 -KRV C27 H27A SINGLE n 1.089 0.0100 0.973 0.0141 -KRV C27 H27B SINGLE n 1.089 0.0100 0.973 0.0141 +KRV C1 N8 SINGLE n 1.476 0.0100 1.476 0.0100 +KRV C1 C2 SINGLE n 1.508 0.0153 1.508 0.0153 +KRV N8 C9 SINGLE y 1.383 0.0136 1.383 0.0136 +KRV N8 C13 SINGLE y 1.397 0.0167 1.397 0.0167 +KRV C9 N10 SINGLE y 1.373 0.0100 1.373 0.0100 +KRV C9 O29 DOUBLE n 1.221 0.0110 1.221 0.0110 +KRV N10 C11 SINGLE y 1.381 0.0122 1.381 0.0122 +KRV C11 O28 DOUBLE n 1.238 0.0156 1.238 0.0156 +KRV C11 C12 SINGLE y 1.446 0.0112 1.446 0.0112 +KRV C12 C25 SINGLE n 1.519 0.0120 1.519 0.0120 +KRV C12 C13 DOUBLE y 1.408 0.0164 1.408 0.0164 +KRV C13 C14 SINGLE n 1.492 0.0136 1.492 0.0136 +KRV C14 O15 DOUBLE n 1.221 0.0100 1.221 0.0100 +KRV C14 C16 SINGLE n 1.488 0.0105 1.488 0.0105 +KRV C16 C23 SINGLE y 1.397 0.0100 1.397 0.0100 +KRV C16 C17 DOUBLE y 1.389 0.0100 1.389 0.0100 +KRV C17 C18 SINGLE y 1.389 0.0100 1.389 0.0100 +KRV C18 C21 DOUBLE y 1.389 0.0100 1.389 0.0100 +KRV C18 C19 SINGLE n 1.441 0.0105 1.441 0.0105 +KRV C19 N20 TRIPLE n 1.143 0.0104 1.143 0.0104 +KRV C21 C22 SINGLE y 1.387 0.0100 1.387 0.0100 +KRV C22 C23 DOUBLE y 1.388 0.0108 1.388 0.0108 +KRV C22 C24 SINGLE n 1.519 0.0100 1.519 0.0100 +KRV C25 C27 SINGLE n 1.526 0.0144 1.526 0.0144 +KRV C25 C26 SINGLE n 1.526 0.0144 1.526 0.0144 +KRV C1 H1 SINGLE n 1.092 0.0100 0.978 0.0177 +KRV C1 H1A SINGLE n 1.092 0.0100 0.978 0.0177 +KRV C2 H2 SINGLE n 1.092 0.0100 0.970 0.0200 +KRV C2 H2A SINGLE n 1.092 0.0100 0.970 0.0200 +KRV C2 H2B SINGLE n 1.092 0.0100 0.970 0.0200 +KRV N10 HN10 SINGLE n 1.013 0.0120 0.887 0.0200 +KRV C17 H17 SINGLE n 1.085 0.0150 0.947 0.0149 +KRV C21 H21 SINGLE n 1.085 0.0150 0.945 0.0132 +KRV C23 H23 SINGLE n 1.085 0.0150 0.944 0.0149 +KRV C24 H24 SINGLE n 1.092 0.0100 0.972 0.0144 +KRV C24 H24A SINGLE n 1.092 0.0100 0.972 0.0144 +KRV C24 H24B SINGLE n 1.092 0.0100 0.972 0.0144 +KRV C25 H25 SINGLE n 1.092 0.0100 0.993 0.0145 +KRV C26 H26 SINGLE n 1.092 0.0100 0.972 0.0148 +KRV C26 H26A SINGLE n 1.092 0.0100 0.972 0.0148 +KRV C26 H26B SINGLE n 1.092 0.0100 0.972 0.0148 +KRV C27 H27 SINGLE n 1.092 0.0100 0.972 0.0148 +KRV C27 H27A SINGLE n 1.092 0.0100 0.972 0.0148 +KRV C27 H27B SINGLE n 1.092 0.0100 0.972 0.0148 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -125,82 +174,83 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KRV N8 C1 C2 112.051 1.50 -KRV N8 C1 H1 108.980 1.50 -KRV N8 C1 H1A 108.980 1.50 -KRV C2 C1 H1 109.451 1.50 -KRV C2 C1 H1A 109.451 1.50 -KRV H1 C1 H1A 107.920 1.92 -KRV C1 C2 H2 109.639 1.67 -KRV C1 C2 H2A 109.639 1.67 -KRV C1 C2 H2B 109.639 1.67 -KRV H2 C2 H2A 109.243 2.31 -KRV H2 C2 H2B 109.243 2.31 -KRV H2A C2 H2B 109.243 2.31 -KRV C1 N8 C9 117.614 1.50 -KRV C1 N8 C13 121.215 1.50 -KRV C9 N8 C13 121.171 1.50 -KRV N8 C9 N10 116.309 1.50 -KRV N8 C9 O29 121.664 1.50 -KRV N10 C9 O29 122.028 1.50 -KRV C9 N10 C11 126.828 1.50 -KRV C9 N10 HN10 115.899 1.50 -KRV C11 N10 HN10 117.273 1.81 -KRV N10 C11 O28 118.951 1.50 -KRV N10 C11 C12 116.469 1.50 -KRV O28 C11 C12 124.580 1.50 -KRV C11 C12 C25 119.393 1.50 -KRV C11 C12 C13 118.981 1.50 -KRV C25 C12 C13 121.626 1.50 -KRV N8 C13 C12 120.242 1.50 -KRV N8 C13 C14 117.814 3.00 -KRV C12 C13 C14 121.944 2.69 -KRV C13 C14 O15 120.001 1.52 -KRV C13 C14 C16 119.475 2.22 -KRV O15 C14 C16 120.524 1.68 -KRV C14 C16 C23 120.173 2.12 -KRV C14 C16 C17 120.173 2.12 -KRV C23 C16 C17 119.653 1.50 -KRV C16 C17 C18 120.391 1.50 -KRV C16 C17 H17 119.682 1.50 -KRV C18 C17 H17 119.927 1.50 -KRV C17 C18 C21 119.484 1.50 -KRV C17 C18 C19 120.258 1.50 -KRV C21 C18 C19 120.258 1.50 -KRV C18 C19 N20 177.968 1.50 -KRV C18 C21 C22 121.316 1.50 -KRV C18 C21 H21 119.799 1.50 -KRV C22 C21 H21 118.885 1.50 -KRV C21 C22 C23 118.134 1.50 -KRV C21 C22 C24 120.933 1.50 -KRV C23 C22 C24 120.933 1.50 -KRV C16 C23 C22 121.021 1.50 -KRV C16 C23 H23 119.824 1.50 -KRV C22 C23 H23 119.155 1.50 -KRV C22 C24 H24 109.567 1.50 -KRV C22 C24 H24A 109.567 1.50 -KRV C22 C24 H24B 109.567 1.50 -KRV H24 C24 H24A 109.348 1.50 -KRV H24 C24 H24B 109.348 1.50 -KRV H24A C24 H24B 109.348 1.50 -KRV C12 C25 C27 111.728 1.50 -KRV C12 C25 C26 111.728 1.50 -KRV C12 C25 H25 107.644 1.50 -KRV C27 C25 C26 110.194 1.50 -KRV C27 C25 H25 107.649 1.50 -KRV C26 C25 H25 107.649 1.50 -KRV C25 C26 H26 109.530 1.50 -KRV C25 C26 H26A 109.530 1.50 -KRV C25 C26 H26B 109.530 1.50 -KRV H26 C26 H26A 109.411 1.50 -KRV H26 C26 H26B 109.411 1.50 -KRV H26A C26 H26B 109.411 1.50 -KRV C25 C27 H27 109.530 1.50 -KRV C25 C27 H27A 109.530 1.50 -KRV C25 C27 H27B 109.530 1.50 -KRV H27 C27 H27A 109.411 1.50 -KRV H27 C27 H27B 109.411 1.50 -KRV H27A C27 H27B 109.411 1.50 +KRV N8 C1 C2 112.082 1.50 +KRV N8 C1 H1 108.972 1.50 +KRV N8 C1 H1A 108.972 1.50 +KRV C2 C1 H1 109.327 1.50 +KRV C2 C1 H1A 109.327 1.50 +KRV H1 C1 H1A 107.898 2.07 +KRV C1 C2 H2 109.562 1.50 +KRV C1 C2 H2A 109.562 1.50 +KRV C1 C2 H2B 109.562 1.50 +KRV H2 C2 H2A 109.281 3.00 +KRV H2 C2 H2B 109.281 3.00 +KRV H2A C2 H2B 109.281 3.00 +KRV C1 N8 C9 117.753 1.50 +KRV C1 N8 C13 121.264 1.50 +KRV C9 N8 C13 120.990 1.70 +KRV N8 C9 N10 116.154 1.50 +KRV N8 C9 O29 121.727 1.50 +KRV N10 C9 O29 122.119 1.50 +KRV C9 N10 C11 126.900 1.50 +KRV C9 N10 HN10 115.836 2.73 +KRV C11 N10 HN10 117.264 3.00 +KRV N10 C11 O28 119.137 1.50 +KRV N10 C11 C12 116.459 1.50 +KRV O28 C11 C12 124.404 1.50 +KRV C11 C12 C25 119.512 1.50 +KRV C11 C12 C13 118.933 1.50 +KRV C25 C12 C13 121.555 1.50 +KRV N8 C13 C12 120.563 3.00 +KRV N8 C13 C14 120.445 3.00 +KRV C12 C13 C14 118.992 3.00 +KRV C13 C14 O15 120.035 2.62 +KRV C13 C14 C16 119.553 3.00 +KRV O15 C14 C16 120.411 2.00 +KRV C14 C16 C23 120.290 3.00 +KRV C14 C16 C17 120.290 3.00 +KRV C23 C16 C17 119.419 1.50 +KRV C16 C17 C18 120.538 1.50 +KRV C16 C17 H17 119.576 1.50 +KRV C18 C17 H17 119.886 1.50 +KRV C17 C18 C21 120.566 1.50 +KRV C17 C18 C19 119.717 1.50 +KRV C21 C18 C19 119.717 1.50 +KRV C18 C19 N20 180.000 3.00 +KRV C18 C21 C22 120.825 1.50 +KRV C18 C21 H21 120.123 1.50 +KRV C22 C21 H21 119.052 1.50 +KRV C21 C22 C23 117.910 1.50 +KRV C21 C22 C24 121.045 1.50 +KRV C23 C22 C24 121.045 1.50 +KRV C16 C23 C22 120.742 1.50 +KRV C16 C23 H23 120.010 1.50 +KRV C22 C23 H23 119.248 1.50 +KRV C22 C24 H24 109.565 1.50 +KRV C22 C24 H24A 109.565 1.50 +KRV C22 C24 H24B 109.565 1.50 +KRV H24 C24 H24A 109.334 1.91 +KRV H24 C24 H24B 109.334 1.91 +KRV H24A C24 H24B 109.334 1.91 +KRV C12 C25 C27 113.350 2.02 +KRV C12 C25 C26 113.350 2.02 +KRV C12 C25 H25 105.548 3.00 +KRV C27 C25 C26 110.205 1.68 +KRV C27 C25 H25 107.636 1.50 +KRV C26 C25 H25 107.636 1.50 +KRV C25 C26 H26 109.530 1.50 +KRV C25 C26 H26A 109.530 1.50 +KRV C25 C26 H26B 109.530 1.50 +KRV H26 C26 H26A 109.394 1.50 +KRV H26 C26 H26B 109.394 1.50 +KRV H26A C26 H26B 109.394 1.50 +KRV C25 C27 H27 109.530 1.50 +KRV C25 C27 H27A 109.530 1.50 +KRV C25 C27 H27B 109.530 1.50 +KRV H27 C27 H27A 109.394 1.50 +KRV H27 C27 H27B 109.394 1.50 +KRV H27A C27 H27B 109.394 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -211,27 +261,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KRV sp3_sp3_1 N8 C1 C2 H2 180.000 10.0 3 -KRV sp2_sp3_2 C9 N8 C1 C2 -90.000 10.0 6 -KRV const_47 C14 C16 C17 C18 180.000 10.0 2 -KRV const_23 C14 C16 C23 C22 180.000 10.0 2 -KRV const_38 C16 C17 C18 C19 180.000 10.0 2 -KRV other_tor_1 N20 C19 C18 C17 90.000 10.0 1 -KRV const_35 C19 C18 C21 C22 180.000 10.0 2 -KRV const_30 C18 C21 C22 C24 180.000 10.0 2 -KRV const_27 C24 C22 C23 C16 180.000 10.0 2 -KRV sp2_sp3_13 C21 C22 C24 H24 150.000 10.0 6 -KRV sp3_sp3_19 C27 C25 C26 H26 180.000 10.0 3 -KRV sp3_sp3_13 C26 C25 C27 H27 60.000 10.0 3 -KRV const_sp2_sp2_4 O29 C9 N8 C1 0.000 5.0 2 -KRV const_44 C14 C13 N8 C1 0.000 10.0 2 -KRV const_sp2_sp2_7 O29 C9 N10 C11 180.000 5.0 2 -KRV const_11 O28 C11 N10 C9 180.000 10.0 2 -KRV const_16 O28 C11 C12 C25 0.000 10.0 2 -KRV sp2_sp3_8 C11 C12 C25 C27 -90.000 10.0 6 -KRV const_20 C25 C12 C13 C14 0.000 10.0 2 -KRV sp2_sp2_2 N8 C13 C14 O15 0.000 5.0 2 -KRV sp2_sp2_7 O15 C14 C16 C23 0.000 5.0 2 +KRV sp3_sp3_1 N8 C1 C2 H2 180.000 10.0 3 +KRV sp2_sp3_1 C9 N8 C1 C2 -90.000 20.0 6 +KRV const_0 C14 C16 C17 C18 180.000 0.0 1 +KRV const_1 C14 C16 C23 C22 180.000 0.0 1 +KRV const_2 C16 C17 C18 C19 180.000 0.0 1 +KRV const_3 C19 C18 C21 C22 180.000 0.0 1 +KRV const_4 C18 C21 C22 C24 180.000 0.0 1 +KRV const_5 C24 C22 C23 C16 180.000 0.0 1 +KRV sp2_sp3_2 C21 C22 C24 H24 150.000 20.0 6 +KRV sp3_sp3_2 C27 C25 C26 H26 180.000 10.0 3 +KRV sp3_sp3_3 C26 C25 C27 H27 60.000 10.0 3 +KRV const_6 O29 C9 N8 C1 0.000 0.0 1 +KRV const_7 C14 C13 N8 C1 0.000 0.0 1 +KRV const_8 O29 C9 N10 C11 180.000 0.0 1 +KRV const_9 O28 C11 N10 C9 180.000 0.0 1 +KRV const_10 O28 C11 C12 C25 0.000 0.0 1 +KRV sp2_sp3_3 C11 C12 C25 C27 -90.000 20.0 6 +KRV const_11 C25 C12 C13 C14 0.000 0.0 1 +KRV sp2_sp2_1 N8 C13 C14 O15 0.000 5.0 2 +KRV sp2_sp2_2 O15 C14 C16 C23 0.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -240,58 +290,79 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -KRV chir_1 C25 C12 C27 C26 both +KRV chir_1 C25 C12 C27 C26 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -KRV plan-1 C14 0.020 -KRV plan-1 C16 0.020 -KRV plan-1 C17 0.020 -KRV plan-1 C18 0.020 -KRV plan-1 C19 0.020 -KRV plan-1 C21 0.020 -KRV plan-1 C22 0.020 -KRV plan-1 C23 0.020 -KRV plan-1 C24 0.020 -KRV plan-1 H17 0.020 -KRV plan-1 H21 0.020 -KRV plan-1 H23 0.020 -KRV plan-2 C1 0.020 -KRV plan-2 C11 0.020 -KRV plan-2 C12 0.020 -KRV plan-2 C13 0.020 -KRV plan-2 C14 0.020 -KRV plan-2 C25 0.020 -KRV plan-2 C9 0.020 -KRV plan-2 HN10 0.020 -KRV plan-2 N10 0.020 -KRV plan-2 N8 0.020 -KRV plan-2 O28 0.020 -KRV plan-2 O29 0.020 -KRV plan-3 C13 0.020 -KRV plan-3 C14 0.020 -KRV plan-3 C16 0.020 -KRV plan-3 O15 0.020 +KRV plan-1 C14 0.020 +KRV plan-1 C16 0.020 +KRV plan-1 C17 0.020 +KRV plan-1 C18 0.020 +KRV plan-1 C19 0.020 +KRV plan-1 C21 0.020 +KRV plan-1 C22 0.020 +KRV plan-1 C23 0.020 +KRV plan-1 C24 0.020 +KRV plan-1 H17 0.020 +KRV plan-1 H21 0.020 +KRV plan-1 H23 0.020 +KRV plan-2 C1 0.020 +KRV plan-2 C11 0.020 +KRV plan-2 C12 0.020 +KRV plan-2 C13 0.020 +KRV plan-2 C14 0.020 +KRV plan-2 C25 0.020 +KRV plan-2 C9 0.020 +KRV plan-2 HN10 0.020 +KRV plan-2 N10 0.020 +KRV plan-2 N8 0.020 +KRV plan-2 O28 0.020 +KRV plan-2 O29 0.020 +KRV plan-3 C13 0.020 +KRV plan-3 C14 0.020 +KRV plan-3 C16 0.020 +KRV plan-3 O15 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KRV ring-1 C16 YES +KRV ring-1 C17 YES +KRV ring-1 C18 YES +KRV ring-1 C21 YES +KRV ring-1 C22 YES +KRV ring-1 C23 YES +KRV ring-2 N8 YES +KRV ring-2 C9 YES +KRV ring-2 N10 YES +KRV ring-2 C11 YES +KRV ring-2 C12 YES +KRV ring-2 C13 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -KRV SMILES_CANONICAL CACTVS 3.352 CCN1C(=O)NC(=O)C(=C1C(=O)c2cc(C)cc(c2)C#N)C(C)C -KRV SMILES CACTVS 3.352 CCN1C(=O)NC(=O)C(=C1C(=O)c2cc(C)cc(c2)C#N)C(C)C -KRV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 CCN1C(=C(C(=O)NC1=O)C(C)C)C(=O)c2cc(cc(c2)C#N)C -KRV SMILES "OpenEye OEToolkits" 1.7.0 CCN1C(=C(C(=O)NC1=O)C(C)C)C(=O)c2cc(cc(c2)C#N)C -KRV InChI InChI 1.03 InChI=1S/C18H19N3O3/c1-5-21-15(14(10(2)3)17(23)20-18(21)24)16(22)13-7-11(4)6-12(8-13)9-19/h6-8,10H,5H2,1-4H3,(H,20,23,24) -KRV InChIKey InChI 1.03 AYPIJAMXGVYYRQ-UHFFFAOYSA-N +KRV SMILES_CANONICAL CACTVS 3.352 "CCN1C(=O)NC(=O)C(=C1C(=O)c2cc(C)cc(c2)C#N)C(C)C" +KRV SMILES CACTVS 3.352 "CCN1C(=O)NC(=O)C(=C1C(=O)c2cc(C)cc(c2)C#N)C(C)C" +KRV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCN1C(=C(C(=O)NC1=O)C(C)C)C(=O)c2cc(cc(c2)C#N)C" +KRV SMILES "OpenEye OEToolkits" 1.7.0 "CCN1C(=C(C(=O)NC1=O)C(C)C)C(=O)c2cc(cc(c2)C#N)C" +KRV InChI InChI 1.03 "InChI=1S/C18H19N3O3/c1-5-21-15(14(10(2)3)17(23)20-18(21)24)16(22)13-7-11(4)6-12(8-13)9-19/h6-8,10H,5H2,1-4H3,(H,20,23,24)" +KRV InChIKey InChI 1.03 AYPIJAMXGVYYRQ-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KRV acedrg 243 "dictionary generator" -KRV acedrg_database 11 "data source" -KRV rdkit 2017.03.2 "Chemoinformatics tool" -KRV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KRV acedrg 326 "dictionary generator" +KRV acedrg_database 12 "data source" +KRV rdkit 2023.03.3 "Chemoinformatics tool" +KRV servalcat 0.4.120 'optimization tool' diff --git a/k/KVC.cif b/k/KVC.cif index f0e4a31ef..a866302a9 100644 --- a/k/KVC.cif +++ b/k/KVC.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,135 +7,193 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -KVC KVC "(5R)-8-amino-3-fluoro-5,19-dimethyl-20-oxo-5,18,19,20-tetrahydro-11,7-(azeno)pyrido[2',1':2,3]imidazo[4,5-h][2,5,11]benzoxadiazacyclotetradecine-14-carbonitrile" NON-POLYMER 51 33 . -# +KVC KVC "(5R)-8-amino-3-fluoro-5,19-dimethyl-20-oxo-5,18,19,20-tetrahydro-11,7-(azeno)pyrido[2',1':2,3]imidazo[4,5-h][2,5,11]benzoxadiazacyclotetradecine-14-carbonitrile" NON-POLYMER 51 33 . + data_comp_KVC -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KVC C1 C CR6 0 30.127 44.700 9.413 -KVC C2 C CR6 0 29.297 44.572 10.565 -KVC N3 N NRD6 0 28.420 45.559 10.880 -KVC C4 C CR16 0 28.361 46.635 10.087 -KVC C5 C CR6 0 29.169 46.746 8.958 -KVC N6 N NRD6 0 30.041 45.775 8.639 -KVC O7 O O2 0 30.991 43.685 9.141 -KVC C8 C CH1 0 32.132 43.931 8.283 -KVC C9 C CR6 0 33.102 44.916 8.914 -KVC C10 C CR6 0 33.492 46.112 8.277 -KVC C11 C CR16 0 34.408 46.967 8.924 -KVC C12 C CR16 0 34.902 46.667 10.184 -KVC C13 C CR6 0 34.492 45.505 10.779 -KVC C14 C CR16 0 33.612 44.631 10.182 -KVC C15 C C 0 33.022 46.525 6.905 -KVC F16 F F 0 34.974 45.199 12.012 -KVC N17 N NH2 0 29.358 43.501 11.355 -KVC C18 C CH3 0 32.759 42.573 8.046 -KVC C19 C CR6 0 25.654 49.022 7.088 -KVC C20 C CR16 0 26.061 50.098 6.292 -KVC C21 C CR16 0 27.409 50.386 6.132 -KVC C22 C CR56 0 28.377 49.566 6.792 -KVC N23 N NT 0 27.974 48.503 7.579 -KVC C24 C CR16 0 26.598 48.231 7.725 -KVC N25 N NRD5 0 29.731 49.667 6.777 -KVC C26 C CR5 0 30.206 48.632 7.569 -KVC C27 C CR5 0 29.138 47.914 8.077 -KVC C28 C CSP 0 24.260 48.724 7.254 -KVC N29 N NSP 0 23.136 48.487 7.309 -KVC C30 C CH2 0 31.672 48.443 7.783 -KVC N31 N N 0 32.351 47.687 6.710 -KVC C32 C CH3 0 32.327 48.290 5.383 -KVC O33 O O 0 33.361 45.816 5.957 -KVC H4 H H 0 27.760 47.316 10.296 -KVC H8 H H 0 31.815 44.273 7.411 -KVC H11 H H 0 34.676 47.764 8.503 -KVC H12 H H 0 35.505 47.244 10.618 -KVC H14 H H 0 33.344 43.822 10.627 -KVC HN17 H H 0 28.617 43.137 11.653 -KVC HN1A H H 0 30.137 43.164 11.574 -KVC H18 H H 0 33.609 42.683 7.597 -KVC H18A H H 0 32.170 42.037 7.495 -KVC H18B H H 0 32.898 42.128 8.895 -KVC H20 H H 0 25.422 50.634 5.859 -KVC H21 H H 0 27.684 51.107 5.598 -KVC H24 H H 0 26.322 47.508 8.260 -KVC H30 H H 0 31.801 47.991 8.638 -KVC H30A H H 0 32.095 49.324 7.849 -KVC H32 H H 0 33.206 48.228 4.974 -KVC H32A H H 0 32.076 49.226 5.445 -KVC H32B H H 0 31.682 47.823 4.828 +KVC C1 C1 C CR6 0 30.139 44.771 9.546 +KVC C2 C2 C CR6 0 29.176 44.550 10.570 +KVC N3 N3 N N20 0 28.188 45.437 10.764 +KVC C4 C4 C CR16 0 28.132 46.509 9.968 +KVC C5 C5 C CR6 0 29.098 46.757 8.995 +KVC N6 N6 N N20 0 30.070 45.848 8.778 +KVC O7 O7 O O 0 31.105 43.813 9.425 +KVC C8 C8 C CH1 0 32.171 43.901 8.440 +KVC C9 C9 C CR6 0 33.244 44.876 8.924 +KVC C10 C10 C CR6 0 33.477 46.116 8.302 +KVC C11 C11 C CR16 0 34.480 46.946 8.799 +KVC C12 C12 C CR16 0 35.123 46.668 9.988 +KVC C13 C13 C CR6 0 34.805 45.505 10.629 +KVC C14 C14 C CR16 0 33.872 44.623 10.145 +KVC C15 C15 C C 0 32.927 46.561 6.961 +KVC F16 F16 F F 0 35.436 45.210 11.793 +KVC N17 N17 N NH2 0 29.215 43.475 11.361 +KVC C18 C18 C CH3 0 32.668 42.480 8.248 +KVC C19 C19 C CR6 0 25.641 49.110 6.937 +KVC C20 C20 C CR16 0 26.113 50.186 6.183 +KVC C21 C21 C CR16 0 27.473 50.442 6.111 +KVC C22 C22 C CR56 0 28.396 49.617 6.796 +KVC N23 N23 N NH0 0 27.930 48.555 7.576 +KVC C24 C24 C CR16 0 26.539 48.298 7.626 +KVC N25 N25 N N20 0 29.740 49.685 6.852 +KVC C26 C26 C CR5 0 30.164 48.659 7.630 +KVC C27 C27 C CR5 0 29.064 47.906 8.074 +KVC C28 C28 C CSP 0 24.225 48.830 7.012 +KVC N29 N29 N NSP 0 23.104 48.608 7.071 +KVC C30 C30 C CH2 0 31.640 48.550 7.845 +KVC N31 N31 N NH0 0 32.382 47.809 6.800 +KVC C32 C32 C CH3 0 32.604 48.538 5.535 +KVC O33 O33 O O 0 32.976 45.762 6.026 +KVC H4 H4 H H 0 27.453 47.136 10.115 +KVC H8 H8 H H 0 31.790 44.213 7.590 +KVC H11 H11 H H 0 34.679 47.749 8.349 +KVC H12 H12 H H 0 35.766 47.257 10.343 +KVC H14 H14 H H 0 33.677 43.823 10.620 +KVC HN17 HN17 H H 0 28.609 43.364 11.984 +KVC HN1A HN1A H H 0 29.847 42.877 11.259 +KVC H18 H18 H H 0 33.472 42.489 7.707 +KVC H18A H18A H H 0 31.986 41.959 7.797 +KVC H18B H18B H H 0 32.858 42.079 9.109 +KVC H20 H20 H H 0 25.512 50.744 5.719 +KVC H21 H21 H H 0 27.787 51.162 5.608 +KVC H24 H24 H H 0 26.213 47.566 8.117 +KVC H30 H30 H H 0 31.782 48.118 8.707 +KVC H30A H30A H H 0 32.009 49.451 7.918 +KVC H32 H32 H H 0 33.250 48.064 4.981 +KVC H32A H32A H H 0 32.945 49.431 5.724 +KVC H32B H32B H H 0 31.762 48.611 5.052 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KVC C1 C[6a](C[6a]N[6a]N)(N[6a]C[6a])(OC){2|C<3>} +KVC C2 C[6a](C[6a]N[6a]O)(N[6a]C[6a])(NHH){1|C<3>,1|H<1>} +KVC N3 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,1|N<2>,1|O<2>} +KVC C4 C[6a](C[6a]C[5a]N[6a])(N[6a]C[6a])(H){2|C<3>,2|N<3>} +KVC C5 C[6a](C[5a]N[5a,6]C[5a])(C[6a]N[6a]H)(N[6a]C[6a]){1|C<4>,1|N<2>,1|O<2>,3|C<3>} +KVC N6 N[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]O){1|C<3>,1|H<1>,1|N<2>,2|N<3>} +KVC O7 O(C[6a]C[6a]N[6a])(CC[6a]CH) +KVC C8 C(C[6a]C[6a]2)(OC[6a])(CH3)(H) +KVC C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCHO){1|C<3>,1|F<1>,1|H<1>} +KVC C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CNO){1|C<3>,2|H<1>} +KVC C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|F<1>} +KVC C12 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KVC C13 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|C<4>,1|H<1>} +KVC C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|H<1>,2|C<3>} +KVC C15 C(C[6a]C[6a]2)(NCC)(O) +KVC F16 F(C[6a]C[6a]2) +KVC N17 N(C[6a]C[6a]N[6a])(H)2 +KVC C18 C(CC[6a]HO)(H)3 +KVC C19 C[6](C[6]N[5a,6]H)(C[6]C[6]H)(CN){1|H<1>,2|C<3>} +KVC C20 C[6](C[6]C[5a,6]H)(C[6]C[6]C)(H){1|H<1>,1|N<2>,1|N<3>} +KVC C21 C[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]H)(H){1|C<2>,3|C<3>} +KVC C22 C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a])(C[6]C[6]H){1|C<4>,2|C<3>,2|H<1>} +KVC N23 N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]C[6a])(C[6]C[6]H){1|C<2>,1|C<4>,1|H<1>,1|N<2>,2|C<3>} +KVC C24 C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]C)(H){1|H<1>,1|N<2>,3|C<3>} +KVC N25 N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C){1|H<1>,3|C<3>} +KVC C26 C[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6])(CHHN){1|N<2>,3|C<3>} +KVC C27 C[5a](N[5a,6]C[5a,6]C[6])(C[6a]C[6a]N[6a])(C[5a]N[5a]C){1|N<2>,2|H<1>,3|C<3>} +KVC C28 C(C[6]C[6]2)(N) +KVC N29 N(CC[6]) +KVC C30 C(C[5a]C[5a]N[5a])(NCC)(H)2 +KVC N31 N(CC[5a]HH)(CC[6a]O)(CH3) +KVC C32 C(NCC)(H)3 +KVC O33 O(CC[6a]N) +KVC H4 H(C[6a]C[6a]N[6a]) +KVC H8 H(CC[6a]CO) +KVC H11 H(C[6a]C[6a]2) +KVC H12 H(C[6a]C[6a]2) +KVC H14 H(C[6a]C[6a]2) +KVC HN17 H(NC[6a]H) +KVC HN1A H(NC[6a]H) +KVC H18 H(CCHH) +KVC H18A H(CCHH) +KVC H18B H(CCHH) +KVC H20 H(C[6]C[6]2) +KVC H21 H(C[6]C[5a,6]C[6]) +KVC H24 H(C[6]N[5a,6]C[6]) +KVC H30 H(CC[5a]HN) +KVC H30A H(CC[5a]HN) +KVC H32 H(CHHN) +KVC H32A H(CHHN) +KVC H32B H(CHHN) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KVC C1 N6 SINGLE y 1.318 0.0157 1.318 0.0157 -KVC C1 O7 SINGLE n 1.355 0.0108 1.355 0.0108 -KVC C1 C2 DOUBLE y 1.419 0.0116 1.419 0.0116 -KVC C2 N3 SINGLE y 1.343 0.0178 1.343 0.0178 -KVC C2 N17 SINGLE n 1.331 0.0151 1.331 0.0151 -KVC N3 C4 DOUBLE y 1.333 0.0100 1.333 0.0100 -KVC C4 C5 SINGLE y 1.389 0.0100 1.389 0.0100 -KVC C5 C27 SINGLE n 1.463 0.0102 1.463 0.0102 -KVC C5 N6 DOUBLE y 1.342 0.0100 1.342 0.0100 -KVC O7 C8 SINGLE n 1.441 0.0129 1.441 0.0129 -KVC C8 C18 SINGLE n 1.515 0.0126 1.515 0.0126 -KVC C8 C9 SINGLE n 1.513 0.0100 1.513 0.0100 -KVC C9 C10 DOUBLE y 1.398 0.0100 1.398 0.0100 -KVC C9 C14 SINGLE y 1.392 0.0100 1.392 0.0100 -KVC C10 C15 SINGLE n 1.502 0.0100 1.502 0.0100 -KVC C10 C11 SINGLE y 1.400 0.0130 1.400 0.0130 -KVC C11 C12 DOUBLE y 1.383 0.0100 1.383 0.0100 -KVC C12 C13 SINGLE y 1.367 0.0111 1.367 0.0111 -KVC C13 C14 DOUBLE y 1.374 0.0100 1.374 0.0100 -KVC C13 F16 SINGLE n 1.359 0.0106 1.359 0.0106 -KVC C15 O33 DOUBLE n 1.230 0.0114 1.230 0.0114 -KVC C15 N31 SINGLE n 1.343 0.0100 1.343 0.0100 -KVC C19 C20 SINGLE y 1.395 0.0102 1.395 0.0102 -KVC C19 C28 SINGLE n 1.435 0.0100 1.435 0.0100 -KVC C19 C24 DOUBLE y 1.379 0.0200 1.379 0.0200 -KVC C20 C21 DOUBLE y 1.370 0.0200 1.370 0.0200 -KVC C21 C22 SINGLE y 1.416 0.0189 1.416 0.0189 -KVC C22 N25 DOUBLE y 1.345 0.0200 1.345 0.0200 -KVC C22 N23 SINGLE y 1.380 0.0168 1.380 0.0168 -KVC N23 C24 SINGLE y 1.400 0.0200 1.400 0.0200 -KVC N23 C27 SINGLE y 1.402 0.0125 1.402 0.0125 -KVC N25 C26 SINGLE y 1.373 0.0185 1.373 0.0185 -KVC C26 C30 SINGLE n 1.490 0.0100 1.490 0.0100 -KVC C26 C27 DOUBLE y 1.384 0.0102 1.384 0.0102 -KVC C28 N29 TRIPLE n 1.149 0.0200 1.149 0.0200 -KVC C30 N31 SINGLE n 1.462 0.0131 1.462 0.0131 -KVC N31 C32 SINGLE n 1.453 0.0100 1.453 0.0100 -KVC C4 H4 SINGLE n 1.082 0.0130 0.933 0.0100 -KVC C8 H8 SINGLE n 1.089 0.0100 0.991 0.0100 -KVC C11 H11 SINGLE n 1.082 0.0130 0.941 0.0168 -KVC C12 H12 SINGLE n 1.082 0.0130 0.941 0.0154 -KVC C14 H14 SINGLE n 1.082 0.0130 0.961 0.0200 -KVC N17 HN17 SINGLE n 1.016 0.0100 0.877 0.0200 -KVC N17 HN1A SINGLE n 1.016 0.0100 0.877 0.0200 -KVC C18 H18 SINGLE n 1.089 0.0100 0.968 0.0129 -KVC C18 H18A SINGLE n 1.089 0.0100 0.968 0.0129 -KVC C18 H18B SINGLE n 1.089 0.0100 0.968 0.0129 -KVC C20 H20 SINGLE n 1.082 0.0130 0.940 0.0200 -KVC C21 H21 SINGLE n 1.082 0.0130 0.939 0.0160 -KVC C24 H24 SINGLE n 1.082 0.0130 0.941 0.0200 -KVC C30 H30 SINGLE n 1.089 0.0100 0.979 0.0148 -KVC C30 H30A SINGLE n 1.089 0.0100 0.979 0.0148 -KVC C32 H32 SINGLE n 1.089 0.0100 0.971 0.0181 -KVC C32 H32A SINGLE n 1.089 0.0100 0.971 0.0181 -KVC C32 H32B SINGLE n 1.089 0.0100 0.971 0.0181 +KVC C1 N6 SINGLE y 1.318 0.0123 1.318 0.0123 +KVC C1 O7 SINGLE n 1.346 0.0184 1.346 0.0184 +KVC C1 C2 DOUBLE y 1.424 0.0177 1.424 0.0177 +KVC C2 N3 SINGLE y 1.343 0.0130 1.343 0.0130 +KVC C2 N17 SINGLE n 1.331 0.0163 1.331 0.0163 +KVC N3 C4 DOUBLE y 1.336 0.0116 1.336 0.0116 +KVC C4 C5 SINGLE y 1.388 0.0157 1.388 0.0157 +KVC C5 C27 SINGLE n 1.463 0.0107 1.463 0.0107 +KVC C5 N6 DOUBLE y 1.346 0.0100 1.346 0.0100 +KVC O7 C8 SINGLE n 1.447 0.0134 1.447 0.0134 +KVC C8 C18 SINGLE n 1.514 0.0100 1.514 0.0100 +KVC C8 C9 SINGLE n 1.517 0.0100 1.517 0.0100 +KVC C9 C10 DOUBLE y 1.397 0.0100 1.397 0.0100 +KVC C9 C14 SINGLE y 1.390 0.0100 1.390 0.0100 +KVC C10 C15 SINGLE n 1.506 0.0100 1.506 0.0100 +KVC C10 C11 SINGLE y 1.388 0.0100 1.388 0.0100 +KVC C11 C12 DOUBLE y 1.382 0.0100 1.382 0.0100 +KVC C12 C13 SINGLE y 1.369 0.0100 1.369 0.0100 +KVC C13 C14 DOUBLE y 1.375 0.0100 1.375 0.0100 +KVC C13 F16 SINGLE n 1.357 0.0196 1.357 0.0196 +KVC C15 O33 DOUBLE n 1.228 0.0100 1.228 0.0100 +KVC C15 N31 SINGLE n 1.354 0.0107 1.354 0.0107 +KVC C19 C20 SINGLE n 1.390 0.0178 1.390 0.0178 +KVC C19 C28 SINGLE n 1.445 0.0176 1.445 0.0176 +KVC C19 C24 DOUBLE n 1.388 0.0157 1.388 0.0157 +KVC C20 C21 DOUBLE n 1.376 0.0169 1.376 0.0169 +KVC C21 C22 SINGLE n 1.412 0.0100 1.412 0.0100 +KVC C22 N25 DOUBLE y 1.354 0.0200 1.354 0.0200 +KVC C22 N23 SINGLE y 1.398 0.0127 1.398 0.0127 +KVC N23 C24 SINGLE n 1.398 0.0200 1.398 0.0200 +KVC N23 C27 SINGLE y 1.380 0.0172 1.380 0.0172 +KVC N25 C26 SINGLE y 1.352 0.0200 1.352 0.0200 +KVC C26 C30 SINGLE n 1.491 0.0100 1.491 0.0100 +KVC C26 C27 DOUBLE y 1.380 0.0200 1.380 0.0200 +KVC C28 N29 TRIPLE n 1.144 0.0100 1.144 0.0100 +KVC C30 N31 SINGLE n 1.467 0.0100 1.467 0.0100 +KVC N31 C32 SINGLE n 1.467 0.0100 1.467 0.0100 +KVC C4 H4 SINGLE n 1.085 0.0150 0.936 0.0100 +KVC C8 H8 SINGLE n 1.092 0.0100 0.985 0.0100 +KVC C11 H11 SINGLE n 1.085 0.0150 0.942 0.0169 +KVC C12 H12 SINGLE n 1.085 0.0150 0.942 0.0161 +KVC C14 H14 SINGLE n 1.085 0.0150 0.951 0.0200 +KVC N17 HN17 SINGLE n 1.013 0.0120 0.875 0.0200 +KVC N17 HN1A SINGLE n 1.013 0.0120 0.875 0.0200 +KVC C18 H18 SINGLE n 1.092 0.0100 0.969 0.0200 +KVC C18 H18A SINGLE n 1.092 0.0100 0.969 0.0200 +KVC C18 H18B SINGLE n 1.092 0.0100 0.969 0.0200 +KVC C20 H20 SINGLE n 1.085 0.0150 0.942 0.0200 +KVC C21 H21 SINGLE n 1.085 0.0150 0.933 0.0106 +KVC C24 H24 SINGLE n 1.085 0.0150 0.942 0.0180 +KVC C30 H30 SINGLE n 1.092 0.0100 0.976 0.0111 +KVC C30 H30A SINGLE n 1.092 0.0100 0.976 0.0111 +KVC C32 H32 SINGLE n 1.092 0.0100 0.973 0.0189 +KVC C32 H32A SINGLE n 1.092 0.0100 0.973 0.0189 +KVC C32 H32B SINGLE n 1.092 0.0100 0.973 0.0189 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -144,98 +201,99 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KVC N6 C1 O7 120.893 2.62 -KVC N6 C1 C2 121.426 1.50 -KVC O7 C1 C2 117.681 1.50 -KVC C1 C2 N3 120.246 1.50 -KVC C1 C2 N17 121.030 2.27 -KVC N3 C2 N17 118.724 1.55 -KVC C2 N3 C4 117.825 1.50 -KVC N3 C4 C5 121.299 1.50 -KVC N3 C4 H4 118.907 1.50 -KVC C5 C4 H4 119.795 1.50 -KVC C4 C5 C27 121.822 1.64 -KVC C4 C5 N6 120.838 1.50 -KVC C27 C5 N6 117.340 1.55 -KVC C1 N6 C5 118.367 1.50 -KVC C1 O7 C8 117.287 1.50 -KVC O7 C8 C18 105.917 1.50 -KVC O7 C8 C9 109.467 2.55 -KVC O7 C8 H8 109.225 1.50 -KVC C18 C8 C9 113.414 2.03 -KVC C18 C8 H8 108.242 1.50 -KVC C9 C8 H8 108.968 1.50 -KVC C8 C9 C10 120.548 1.56 -KVC C8 C9 C14 120.434 1.50 -KVC C10 C9 C14 119.018 1.50 -KVC C9 C10 C15 121.531 1.82 -KVC C9 C10 C11 119.259 1.50 -KVC C15 C10 C11 119.211 2.00 -KVC C10 C11 C12 120.657 1.50 -KVC C10 C11 H11 119.736 1.50 -KVC C12 C11 H11 119.607 1.50 -KVC C11 C12 C13 118.318 1.50 -KVC C11 C12 H12 120.911 1.50 -KVC C13 C12 H12 120.771 1.50 -KVC C12 C13 C14 123.287 1.50 -KVC C12 C13 F16 118.389 1.50 -KVC C14 C13 F16 118.325 1.50 -KVC C9 C14 C13 119.461 1.50 -KVC C9 C14 H14 119.592 1.50 -KVC C13 C14 H14 120.947 1.50 -KVC C10 C15 O33 119.213 1.50 -KVC C10 C15 N31 118.755 1.50 -KVC O33 C15 N31 122.032 1.50 -KVC C2 N17 HN17 119.797 1.61 -KVC C2 N17 HN1A 119.797 1.61 -KVC HN17 N17 HN1A 120.406 1.85 -KVC C8 C18 H18 109.453 1.50 -KVC C8 C18 H18A 109.453 1.50 -KVC C8 C18 H18B 109.453 1.50 -KVC H18 C18 H18A 109.395 1.50 -KVC H18 C18 H18B 109.395 1.50 -KVC H18A C18 H18B 109.395 1.50 -KVC C20 C19 C28 120.709 1.50 -KVC C20 C19 C24 119.779 1.56 -KVC C28 C19 C24 119.512 2.15 -KVC C19 C20 C21 119.607 1.50 -KVC C19 C20 H20 120.662 1.50 -KVC C21 C20 H20 119.732 1.50 -KVC C20 C21 C22 117.894 1.55 -KVC C20 C21 H21 121.235 1.50 -KVC C22 C21 H21 120.872 1.50 -KVC C21 C22 N25 130.121 3.00 -KVC C21 C22 N23 119.714 1.50 -KVC N25 C22 N23 110.165 1.50 -KVC C22 N23 C24 109.471 3.00 -KVC C22 N23 C27 106.056 1.50 -KVC C24 N23 C27 125.931 2.87 -KVC C19 C24 N23 119.930 3.00 -KVC C19 C24 H24 120.140 1.50 -KVC N23 C24 H24 119.930 3.00 -KVC C22 N25 C26 103.688 1.50 -KVC N25 C26 C30 121.108 1.99 -KVC N25 C26 C27 108.536 1.50 -KVC C30 C26 C27 130.357 1.50 -KVC C5 C27 N23 123.679 1.50 -KVC C5 C27 C26 128.639 3.00 -KVC N23 C27 C26 107.682 1.70 -KVC C19 C28 N29 177.512 1.74 -KVC C26 C30 N31 112.515 2.05 -KVC C26 C30 H30 108.907 1.50 -KVC C26 C30 H30A 108.907 1.50 -KVC N31 C30 H30 108.354 1.50 -KVC N31 C30 H30A 108.354 1.50 -KVC H30 C30 H30A 107.734 1.50 -KVC C15 N31 C30 120.954 1.50 -KVC C15 N31 C32 121.400 2.73 -KVC C30 N31 C32 117.646 2.02 -KVC N31 C32 H32 109.804 1.95 -KVC N31 C32 H32A 109.804 1.95 -KVC N31 C32 H32B 109.804 1.95 -KVC H32 C32 H32A 109.408 1.50 -KVC H32 C32 H32B 109.408 1.50 -KVC H32A C32 H32B 109.408 1.50 +KVC N6 C1 O7 120.910 3.00 +KVC N6 C1 C2 121.663 1.50 +KVC O7 C1 C2 117.426 1.50 +KVC C1 C2 N3 120.049 1.50 +KVC C1 C2 N17 122.293 2.96 +KVC N3 C2 N17 117.658 2.17 +KVC C2 N3 C4 117.918 1.50 +KVC N3 C4 C5 121.351 1.50 +KVC N3 C4 H4 118.851 1.50 +KVC C5 C4 H4 119.798 1.50 +KVC C4 C5 C27 122.503 2.82 +KVC C4 C5 N6 120.614 1.50 +KVC C27 C5 N6 116.882 3.00 +KVC C1 N6 C5 118.404 1.50 +KVC C1 O7 C8 117.237 2.45 +KVC O7 C8 C18 104.908 1.50 +KVC O7 C8 C9 110.306 3.00 +KVC O7 C8 H8 109.368 1.50 +KVC C18 C8 C9 111.508 1.50 +KVC C18 C8 H8 109.498 1.50 +KVC C9 C8 H8 109.547 1.50 +KVC C8 C9 C10 121.693 1.93 +KVC C8 C9 C14 119.239 2.39 +KVC C10 C9 C14 119.068 1.50 +KVC C9 C10 C15 121.442 2.47 +KVC C9 C10 C11 119.301 1.50 +KVC C15 C10 C11 119.257 3.00 +KVC C10 C11 C12 120.643 1.50 +KVC C10 C11 H11 119.786 1.50 +KVC C12 C11 H11 119.571 1.50 +KVC C11 C12 C13 118.354 1.50 +KVC C11 C12 H12 120.885 1.50 +KVC C13 C12 H12 120.762 1.50 +KVC C12 C13 C14 123.251 1.50 +KVC C12 C13 F16 118.433 1.50 +KVC C14 C13 F16 118.316 1.50 +KVC C9 C14 C13 119.383 1.50 +KVC C9 C14 H14 119.653 1.50 +KVC C13 C14 H14 120.964 1.50 +KVC C10 C15 O33 119.199 1.59 +KVC C10 C15 N31 118.779 1.50 +KVC O33 C15 N31 122.021 1.50 +KVC C2 N17 HN17 119.947 1.50 +KVC C2 N17 HN1A 119.947 1.50 +KVC HN17 N17 HN1A 120.107 3.00 +KVC C8 C18 H18 109.462 1.50 +KVC C8 C18 H18A 109.462 1.50 +KVC C8 C18 H18B 109.462 1.50 +KVC H18 C18 H18A 109.461 1.96 +KVC H18 C18 H18B 109.461 1.96 +KVC H18A C18 H18B 109.461 1.96 +KVC C20 C19 C28 120.597 2.38 +KVC C20 C19 C24 119.785 3.00 +KVC C28 C19 C24 119.618 3.00 +KVC C19 C20 C21 119.785 1.90 +KVC C19 C20 H20 120.650 1.50 +KVC C21 C20 H20 119.565 1.50 +KVC C20 C21 C22 119.555 1.50 +KVC C20 C21 H21 120.578 1.50 +KVC C22 C21 H21 119.867 1.50 +KVC C21 C22 N25 130.976 3.00 +KVC C21 C22 N23 119.468 3.00 +KVC N25 C22 N23 109.556 1.55 +KVC C22 N23 C24 121.483 1.50 +KVC C22 N23 C27 107.416 2.01 +KVC C24 N23 C27 131.100 3.00 +KVC C19 C24 N23 119.924 3.00 +KVC C19 C24 H24 120.120 2.02 +KVC N23 C24 H24 119.957 3.00 +KVC C22 N25 C26 105.842 1.50 +KVC N25 C26 C30 120.799 3.00 +KVC N25 C26 C27 109.303 1.50 +KVC C30 C26 C27 129.898 3.00 +KVC C5 C27 N23 125.825 1.86 +KVC C5 C27 C26 126.292 3.00 +KVC N23 C27 C26 107.883 2.19 +KVC C19 C28 N29 180.000 3.00 +KVC C26 C30 N31 111.325 3.00 +KVC C26 C30 H30 108.968 1.50 +KVC C26 C30 H30A 108.968 1.50 +KVC N31 C30 H30 109.013 1.50 +KVC N31 C30 H30A 109.013 1.50 +KVC H30 C30 H30A 107.725 1.50 +KVC C15 N31 C30 121.336 3.00 +KVC C15 N31 C32 120.662 2.38 +KVC C30 N31 C32 118.001 3.00 +KVC N31 C32 H32 109.467 1.50 +KVC N31 C32 H32A 109.467 1.50 +KVC N31 C32 H32B 109.467 1.50 +KVC H32 C32 H32A 109.430 1.62 +KVC H32 C32 H32B 109.430 1.62 +KVC H32A C32 H32B 109.430 1.62 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -246,40 +304,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KVC const_52 O7 C1 C2 N17 0.000 10.0 2 -KVC const_26 O7 C1 N6 C5 180.000 10.0 2 -KVC sp2_sp2_17 N6 C1 O7 C8 180.000 5.0 2 -KVC const_sp2_sp2_9 C10 C11 C12 C13 0.000 5.0 2 -KVC const_14 C11 C12 C13 F16 180.000 10.0 2 -KVC const_19 F16 C13 C14 C9 180.000 10.0 2 -KVC sp2_sp2_33 O33 C15 N31 C30 0.000 5.0 2 -KVC sp2_sp2_3 C28 C19 C20 C21 180.000 5.0 2 -KVC sp2_sp2_37 C28 C19 C24 N23 180.000 5.0 2 -KVC other_tor_1 N29 C28 C19 C20 90.000 10.0 1 -KVC sp2_sp2_5 C19 C20 C21 C22 0.000 5.0 2 -KVC sp2_sp2_19 C1 C2 N17 HN17 180.000 5.0 2 -KVC const_36 N17 C2 N3 C4 180.000 10.0 2 -KVC sp2_sp2_10 C20 C21 C22 N25 180.000 5.0 2 -KVC const_21 C21 C22 N23 C24 0.000 10.0 2 -KVC const_38 C21 C22 N25 C26 180.000 10.0 2 -KVC sp2_sp2_13 C19 C24 N23 C22 0.000 5.0 2 -KVC const_47 C5 C27 N23 C22 180.000 10.0 2 -KVC const_40 C30 C26 N25 C22 180.000 10.0 2 -KVC const_44 C30 C26 C27 C5 0.000 10.0 2 -KVC sp2_sp3_8 N25 C26 C30 N31 -90.000 10.0 6 -KVC sp2_sp3_14 C15 N31 C30 C26 120.000 10.0 6 -KVC const_33 C5 C4 N3 C2 0.000 10.0 2 -KVC sp2_sp3_19 C15 N31 C32 H32 0.000 10.0 6 -KVC const_30 N3 C4 C5 C27 180.000 10.0 2 -KVC sp2_sp2_23 N23 C27 C5 C4 180.000 5.0 2 -KVC const_27 C4 C5 N6 C1 0.000 10.0 2 -KVC sp3_sp3_1 C18 C8 O7 C1 180.000 10.0 3 -KVC sp3_sp3_4 H18 C18 C8 O7 180.000 10.0 3 -KVC sp2_sp3_1 C10 C9 C8 O7 150.000 10.0 6 -KVC const_54 C13 C14 C9 C8 180.000 10.0 2 -KVC const_sp2_sp2_4 C15 C10 C9 C8 0.000 5.0 2 -KVC const_sp2_sp2_7 C15 C10 C11 C12 180.000 5.0 2 -KVC sp2_sp2_28 C9 C10 C15 O33 0.000 5.0 2 +KVC const_0 O7 C1 C2 N17 0.000 0.0 1 +KVC const_1 O7 C1 N6 C5 180.000 0.0 1 +KVC sp2_sp2_1 N6 C1 O7 C8 180.000 5.0 2 +KVC const_2 C10 C11 C12 C13 0.000 0.0 1 +KVC const_3 C11 C12 C13 F16 180.000 0.0 1 +KVC const_4 F16 C13 C14 C9 180.000 0.0 1 +KVC sp2_sp2_2 O33 C15 N31 C30 0.000 5.0 2 +KVC sp2_sp2_3 C28 C19 C20 C21 180.000 5.0 1 +KVC sp2_sp2_4 C28 C19 C24 N23 180.000 5.0 1 +KVC sp2_sp2_5 C19 C20 C21 C22 0.000 5.0 1 +KVC sp2_sp2_6 C1 C2 N17 HN17 180.000 5.0 2 +KVC const_5 N17 C2 N3 C4 180.000 0.0 1 +KVC sp2_sp2_7 C20 C21 C22 N25 180.000 5.0 1 +KVC const_6 C21 C22 N23 C24 0.000 0.0 1 +KVC const_7 C21 C22 N25 C26 180.000 0.0 1 +KVC sp2_sp2_8 C19 C24 N23 C22 0.000 5.0 1 +KVC const_8 C5 C27 N23 C22 180.000 0.0 1 +KVC const_9 C30 C26 N25 C22 180.000 0.0 1 +KVC const_10 C30 C26 C27 C5 0.000 0.0 1 +KVC sp2_sp3_1 N25 C26 C30 N31 -90.000 20.0 6 +KVC sp2_sp3_2 C15 N31 C30 C26 120.000 20.0 6 +KVC const_11 C5 C4 N3 C2 0.000 0.0 1 +KVC sp2_sp3_3 C15 N31 C32 H32 0.000 20.0 6 +KVC const_12 N3 C4 C5 C27 180.000 0.0 1 +KVC sp2_sp2_9 N23 C27 C5 C4 180.000 5.0 2 +KVC const_13 C4 C5 N6 C1 0.000 0.0 1 +KVC sp2_sp3_4 C18 C8 O7 C1 180.000 20.0 3 +KVC sp3_sp3_1 H18 C18 C8 O7 180.000 10.0 3 +KVC sp2_sp3_5 C10 C9 C8 O7 150.000 20.0 6 +KVC const_14 C13 C14 C9 C8 180.000 0.0 1 +KVC const_15 C15 C10 C9 C8 0.000 0.0 1 +KVC const_16 C15 C10 C11 C12 180.000 0.0 1 +KVC sp2_sp2_10 C9 C10 C15 O33 0.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -288,80 +346,122 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -KVC chir_1 C8 O7 C9 C18 negative +KVC chir_1 C8 O7 C9 C18 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -KVC plan-1 C19 0.020 -KVC plan-1 C20 0.020 -KVC plan-1 C21 0.020 -KVC plan-1 C22 0.020 -KVC plan-1 C24 0.020 -KVC plan-1 C26 0.020 -KVC plan-1 C27 0.020 -KVC plan-1 C28 0.020 -KVC plan-1 C30 0.020 -KVC plan-1 C5 0.020 -KVC plan-1 H20 0.020 -KVC plan-1 H21 0.020 -KVC plan-1 H24 0.020 -KVC plan-1 N23 0.020 -KVC plan-1 N25 0.020 -KVC plan-2 C1 0.020 -KVC plan-2 C2 0.020 -KVC plan-2 C27 0.020 -KVC plan-2 C4 0.020 -KVC plan-2 C5 0.020 -KVC plan-2 H4 0.020 -KVC plan-2 N17 0.020 -KVC plan-2 N3 0.020 -KVC plan-2 N6 0.020 -KVC plan-2 O7 0.020 -KVC plan-3 C10 0.020 -KVC plan-3 C11 0.020 -KVC plan-3 C12 0.020 -KVC plan-3 C13 0.020 -KVC plan-3 C14 0.020 -KVC plan-3 C15 0.020 -KVC plan-3 C8 0.020 -KVC plan-3 C9 0.020 -KVC plan-3 F16 0.020 -KVC plan-3 H11 0.020 -KVC plan-3 H12 0.020 -KVC plan-3 H14 0.020 -KVC plan-4 C10 0.020 -KVC plan-4 C15 0.020 -KVC plan-4 N31 0.020 -KVC plan-4 O33 0.020 -KVC plan-5 C2 0.020 -KVC plan-5 HN17 0.020 -KVC plan-5 HN1A 0.020 -KVC plan-5 N17 0.020 -KVC plan-6 C15 0.020 -KVC plan-6 C30 0.020 -KVC plan-6 C32 0.020 -KVC plan-6 N31 0.020 +KVC plan-1 C1 0.020 +KVC plan-1 C2 0.020 +KVC plan-1 C27 0.020 +KVC plan-1 C4 0.020 +KVC plan-1 C5 0.020 +KVC plan-1 H4 0.020 +KVC plan-1 N17 0.020 +KVC plan-1 N3 0.020 +KVC plan-1 N6 0.020 +KVC plan-1 O7 0.020 +KVC plan-2 C10 0.020 +KVC plan-2 C11 0.020 +KVC plan-2 C12 0.020 +KVC plan-2 C13 0.020 +KVC plan-2 C14 0.020 +KVC plan-2 C15 0.020 +KVC plan-2 C8 0.020 +KVC plan-2 C9 0.020 +KVC plan-2 F16 0.020 +KVC plan-2 H11 0.020 +KVC plan-2 H12 0.020 +KVC plan-2 H14 0.020 +KVC plan-3 C21 0.020 +KVC plan-3 C22 0.020 +KVC plan-3 C24 0.020 +KVC plan-3 C26 0.020 +KVC plan-3 C27 0.020 +KVC plan-3 C30 0.020 +KVC plan-3 C5 0.020 +KVC plan-3 N23 0.020 +KVC plan-3 N25 0.020 +KVC plan-4 C10 0.020 +KVC plan-4 C15 0.020 +KVC plan-4 N31 0.020 +KVC plan-4 O33 0.020 +KVC plan-5 C2 0.020 +KVC plan-5 HN17 0.020 +KVC plan-5 HN1A 0.020 +KVC plan-5 N17 0.020 +KVC plan-6 C19 0.020 +KVC plan-6 C20 0.020 +KVC plan-6 C24 0.020 +KVC plan-6 C28 0.020 +KVC plan-7 C19 0.020 +KVC plan-7 C20 0.020 +KVC plan-7 C21 0.020 +KVC plan-7 H20 0.020 +KVC plan-8 C20 0.020 +KVC plan-8 C21 0.020 +KVC plan-8 C22 0.020 +KVC plan-8 H21 0.020 +KVC plan-9 C19 0.020 +KVC plan-9 C24 0.020 +KVC plan-9 H24 0.020 +KVC plan-9 N23 0.020 +KVC plan-10 C15 0.020 +KVC plan-10 C30 0.020 +KVC plan-10 C32 0.020 +KVC plan-10 N31 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KVC ring-1 C1 YES +KVC ring-1 C2 YES +KVC ring-1 N3 YES +KVC ring-1 C4 YES +KVC ring-1 C5 YES +KVC ring-1 N6 YES +KVC ring-2 C9 YES +KVC ring-2 C10 YES +KVC ring-2 C11 YES +KVC ring-2 C12 YES +KVC ring-2 C13 YES +KVC ring-2 C14 YES +KVC ring-3 C19 NO +KVC ring-3 C20 NO +KVC ring-3 C21 NO +KVC ring-3 C22 NO +KVC ring-3 N23 NO +KVC ring-3 C24 NO +KVC ring-4 C22 YES +KVC ring-4 N23 YES +KVC ring-4 N25 YES +KVC ring-4 C26 YES +KVC ring-4 C27 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -KVC SMILES ACDLabs 12.01 Fc3ccc2C(=O)N(Cc1nc5ccc(C#N)cn5c1c4nc(OC(c2c3)C)c(nc4)N)C -KVC InChI InChI 1.03 InChI=1S/C23H18FN7O2/c1-12-16-7-14(24)4-5-15(16)23(32)30(2)11-18-20(17-9-27-21(26)22(29-17)33-12)31-10-13(8-25)3-6-19(31)28-18/h3-7,9-10,12H,11H2,1-2H3,(H2,26,27)/t12-/m1/s1 -KVC InChIKey InChI 1.03 MOENETCLMCOREY-GFCCVEGCSA-N -KVC SMILES_CANONICAL CACTVS 3.385 C[C@H]1Oc2nc(cnc2N)c3n4cc(ccc4nc3CN(C)C(=O)c5ccc(F)cc15)C#N -KVC SMILES CACTVS 3.385 C[CH]1Oc2nc(cnc2N)c3n4cc(ccc4nc3CN(C)C(=O)c5ccc(F)cc15)C#N -KVC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C[C@@H]1c2cc(ccc2C(=O)N(Cc3c(n4cc(ccc4n3)C#N)-c5cnc(c(n5)O1)N)C)F -KVC SMILES "OpenEye OEToolkits" 1.7.6 CC1c2cc(ccc2C(=O)N(Cc3c(n4cc(ccc4n3)C#N)-c5cnc(c(n5)O1)N)C)F +KVC SMILES ACDLabs 12.01 "Fc3ccc2C(=O)N(Cc1nc5ccc(C#N)cn5c1c4nc(OC(c2c3)C)c(nc4)N)C" +KVC InChI InChI 1.03 "InChI=1S/C23H18FN7O2/c1-12-16-7-14(24)4-5-15(16)23(32)30(2)11-18-20(17-9-27-21(26)22(29-17)33-12)31-10-13(8-25)3-6-19(31)28-18/h3-7,9-10,12H,11H2,1-2H3,(H2,26,27)/t12-/m1/s1" +KVC InChIKey InChI 1.03 MOENETCLMCOREY-GFCCVEGCSA-N +KVC SMILES_CANONICAL CACTVS 3.385 "C[C@H]1Oc2nc(cnc2N)c3n4cc(ccc4nc3CN(C)C(=O)c5ccc(F)cc15)C#N" +KVC SMILES CACTVS 3.385 "C[CH]1Oc2nc(cnc2N)c3n4cc(ccc4nc3CN(C)C(=O)c5ccc(F)cc15)C#N" +KVC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1c2cc(ccc2C(=O)N(Cc3c(n4cc(ccc4n3)C#N)-c5cnc(c(n5)O1)N)C)F" +KVC SMILES "OpenEye OEToolkits" 1.7.6 "CC1c2cc(ccc2C(=O)N(Cc3c(n4cc(ccc4n3)C#N)-c5cnc(c(n5)O1)N)C)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KVC acedrg 243 "dictionary generator" -KVC acedrg_database 11 "data source" -KVC rdkit 2017.03.2 "Chemoinformatics tool" -KVC refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KVC acedrg 326 "dictionary generator" +KVC acedrg_database 12 "data source" +KVC rdkit 2023.03.3 "Chemoinformatics tool" +KVC servalcat 0.4.120 'optimization tool' diff --git a/k/KVD.cif b/k/KVD.cif index 0cf7307ef..0a4e2ccdf 100644 --- a/k/KVD.cif +++ b/k/KVD.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,80 +7,112 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -KVD KVD "5-(phenylethynyl)pyridine-3-carboxylic acid" NON-POLYMER 25 17 . -# +KVD KVD "5-(phenylethynyl)pyridine-3-carboxylic acid" NON-POLYMER 25 17 . + data_comp_KVD -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KVD C12 C CR6 0 -6.111 -35.144 -17.066 -KVD C13 C CR16 0 -4.730 -35.029 -17.248 -KVD C14 C CR16 0 -4.007 -36.074 -17.802 -KVD C15 C CR16 0 -4.644 -37.240 -18.180 -KVD C16 C CR16 0 -6.009 -37.367 -18.005 -KVD C17 C CR16 0 -6.743 -36.329 -17.453 -KVD C02 C C 0 -11.844 -31.226 -14.544 -KVD C04 C CR6 0 -10.360 -31.145 -14.732 -KVD C05 C CR16 0 -9.641 -30.002 -14.380 -KVD C07 C CR16 0 -7.650 -30.926 -15.046 -KVD C08 C CR6 0 -8.276 -32.113 -15.429 -KVD C09 C CR16 0 -9.654 -32.219 -15.267 -KVD C10 C CSP 0 -7.511 -33.199 -15.978 -KVD C11 C CSP 0 -6.866 -34.065 -16.493 -KVD N06 N NRD6 0 -8.312 -29.886 -14.531 -KVD O01 O OC -1 -12.539 -30.320 -15.038 -KVD O03 O O 0 -12.294 -32.194 -13.905 -KVD H131 H H 0 -4.289 -34.238 -16.993 -KVD H141 H H 0 -3.074 -35.988 -17.921 -KVD H151 H H 0 -4.147 -37.949 -18.556 -KVD H161 H H 0 -6.444 -38.164 -18.264 -KVD H171 H H 0 -7.672 -36.423 -17.337 -KVD H051 H H 0 -10.107 -29.276 -14.020 -KVD H071 H H 0 -6.716 -30.856 -15.157 -KVD H091 H H 0 -10.104 -33.014 -15.519 +KVD C12 C1 C CR6 0 -6.101 -35.147 -17.066 +KVD C13 C2 C CR16 0 -4.724 -35.019 -17.228 +KVD C14 C3 C CR16 0 -3.987 -36.056 -17.772 +KVD C15 C4 C CR16 0 -4.608 -37.221 -18.158 +KVD C16 C5 C CR16 0 -5.967 -37.359 -18.004 +KVD C17 C6 C CR16 0 -6.716 -36.332 -17.461 +KVD C02 C7 C C 0 -11.867 -31.223 -14.489 +KVD C04 C8 C CR6 0 -10.370 -31.153 -14.720 +KVD C05 C9 C CR16 0 -9.648 -30.014 -14.386 +KVD C07 C10 C CR16 0 -7.672 -30.924 -15.094 +KVD C08 C11 C CR6 0 -8.286 -32.114 -15.467 +KVD C09 C12 C CR16 0 -9.661 -32.216 -15.270 +KVD C10 C13 C CSP 0 -7.515 -33.183 -16.031 +KVD C11 C14 C CSP 0 -6.872 -34.076 -16.501 +KVD N06 N1 N N20 0 -8.328 -29.893 -14.566 +KVD O01 O1 O OC -1 -12.459 -30.232 -13.988 +KVD O03 O2 O O 0 -12.481 -32.275 -14.807 +KVD H131 H131 H H 0 -4.291 -34.224 -16.965 +KVD H141 H141 H H 0 -3.053 -35.962 -17.879 +KVD H151 H151 H H 0 -4.101 -37.925 -18.530 +KVD H161 H161 H H 0 -6.392 -38.160 -18.270 +KVD H171 H171 H H 0 -7.648 -36.434 -17.358 +KVD H051 H051 H H 0 -10.102 -29.286 -14.015 +KVD H071 H071 H H 0 -6.741 -30.842 -15.222 +KVD H091 H091 H H 0 -10.114 -33.011 -15.512 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KVD C12 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +KVD C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +KVD C14 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +KVD C15 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +KVD C16 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +KVD C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +KVD C02 C(C[6a]C[6a]2)(O)2 +KVD C04 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(COO){1|C<2>,1|C<3>} +KVD C05 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +KVD C07 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +KVD C08 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CC){2|C<3>} +KVD C09 C[6a](C[6a]C[6a]C)2(H){1|N<2>,2|H<1>} +KVD C10 C(C[6a]C[6a]2)(CC[6a]) +KVD C11 C(C[6a]C[6a]2)(CC[6a]) +KVD N06 N[6a](C[6a]C[6a]H)2{1|C<2>,2|C<3>} +KVD O01 O(CC[6a]O) +KVD O03 O(CC[6a]O) +KVD H131 H(C[6a]C[6a]2) +KVD H141 H(C[6a]C[6a]2) +KVD H151 H(C[6a]C[6a]2) +KVD H161 H(C[6a]C[6a]2) +KVD H171 H(C[6a]C[6a]2) +KVD H051 H(C[6a]C[6a]N[6a]) +KVD H071 H(C[6a]C[6a]N[6a]) +KVD H091 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KVD C14 C15 SINGLE y 1.376 0.0124 1.376 0.0124 -KVD C13 C14 DOUBLE y 1.383 0.0100 1.383 0.0100 -KVD C15 C16 DOUBLE y 1.376 0.0135 1.376 0.0135 -KVD C12 C13 SINGLE y 1.393 0.0111 1.393 0.0111 -KVD C16 C17 SINGLE y 1.383 0.0100 1.383 0.0100 -KVD C12 C17 DOUBLE y 1.393 0.0111 1.393 0.0111 -KVD C12 C11 SINGLE n 1.437 0.0100 1.437 0.0100 -KVD C10 C11 TRIPLE n 1.196 0.0181 1.196 0.0181 -KVD C02 O03 DOUBLE n 1.244 0.0200 1.244 0.0200 -KVD C08 C10 SINGLE n 1.437 0.0100 1.437 0.0100 -KVD C08 C09 SINGLE y 1.390 0.0116 1.390 0.0116 -KVD C04 C09 DOUBLE y 1.388 0.0100 1.388 0.0100 -KVD C02 C04 SINGLE n 1.498 0.0200 1.498 0.0200 -KVD C02 O01 SINGLE n 1.244 0.0200 1.244 0.0200 -KVD C07 C08 DOUBLE y 1.394 0.0100 1.394 0.0100 -KVD C04 C05 SINGLE y 1.386 0.0137 1.386 0.0137 -KVD C07 N06 SINGLE y 1.333 0.0100 1.333 0.0100 -KVD C05 N06 DOUBLE y 1.336 0.0100 1.336 0.0100 -KVD C13 H131 SINGLE n 1.082 0.0130 0.941 0.0168 -KVD C14 H141 SINGLE n 1.082 0.0130 0.944 0.0150 -KVD C15 H151 SINGLE n 1.082 0.0130 0.944 0.0161 -KVD C16 H161 SINGLE n 1.082 0.0130 0.944 0.0150 -KVD C17 H171 SINGLE n 1.082 0.0130 0.941 0.0168 -KVD C05 H051 SINGLE n 1.082 0.0130 0.935 0.0100 -KVD C07 H071 SINGLE n 1.082 0.0130 0.943 0.0200 -KVD C09 H091 SINGLE n 1.082 0.0130 0.948 0.0147 +KVD C14 C15 SINGLE y 1.376 0.0151 1.376 0.0151 +KVD C13 C14 DOUBLE y 1.383 0.0124 1.383 0.0124 +KVD C15 C16 DOUBLE y 1.375 0.0170 1.375 0.0170 +KVD C12 C13 SINGLE y 1.392 0.0124 1.392 0.0124 +KVD C16 C17 SINGLE y 1.383 0.0124 1.383 0.0124 +KVD C12 C17 DOUBLE y 1.392 0.0124 1.392 0.0124 +KVD C12 C11 SINGLE n 1.436 0.0111 1.436 0.0111 +KVD C10 C11 TRIPLE n 1.196 0.0158 1.196 0.0158 +KVD C02 O03 DOUBLE n 1.255 0.0175 1.255 0.0175 +KVD C08 C10 SINGLE n 1.434 0.0100 1.434 0.0100 +KVD C08 C09 SINGLE y 1.394 0.0100 1.394 0.0100 +KVD C04 C09 DOUBLE y 1.389 0.0100 1.389 0.0100 +KVD C02 C04 SINGLE n 1.508 0.0100 1.508 0.0100 +KVD C02 O01 SINGLE n 1.255 0.0175 1.255 0.0175 +KVD C07 C08 DOUBLE y 1.393 0.0147 1.393 0.0147 +KVD C04 C05 SINGLE y 1.385 0.0100 1.385 0.0100 +KVD C07 N06 SINGLE y 1.332 0.0176 1.332 0.0176 +KVD C05 N06 DOUBLE y 1.336 0.0100 1.336 0.0100 +KVD C13 H131 SINGLE n 1.085 0.0150 0.943 0.0163 +KVD C14 H141 SINGLE n 1.085 0.0150 0.945 0.0183 +KVD C15 H151 SINGLE n 1.085 0.0150 0.944 0.0170 +KVD C16 H161 SINGLE n 1.085 0.0150 0.945 0.0183 +KVD C17 H171 SINGLE n 1.085 0.0150 0.943 0.0163 +KVD C05 H051 SINGLE n 1.085 0.0150 0.935 0.0108 +KVD C07 H071 SINGLE n 1.085 0.0150 0.944 0.0200 +KVD C09 H091 SINGLE n 1.085 0.0150 0.947 0.0149 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -89,45 +120,46 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KVD C13 C12 C17 118.666 1.50 -KVD C13 C12 C11 120.667 1.50 -KVD C17 C12 C11 120.667 1.50 -KVD C14 C13 C12 120.307 1.50 -KVD C14 C13 H131 119.818 1.50 -KVD C12 C13 H131 119.875 1.50 -KVD C15 C14 C13 120.334 1.50 -KVD C15 C14 H141 119.878 1.50 -KVD C13 C14 H141 119.787 1.50 -KVD C14 C15 C16 120.052 1.50 -KVD C14 C15 H151 119.974 1.50 -KVD C16 C15 H151 119.974 1.50 -KVD C15 C16 C17 120.334 1.50 -KVD C15 C16 H161 119.878 1.50 -KVD C17 C16 H161 119.787 1.50 -KVD C16 C17 C12 120.307 1.50 -KVD C16 C17 H171 119.818 1.50 -KVD C12 C17 H171 119.875 1.50 -KVD O03 C02 C04 117.675 1.50 -KVD O03 C02 O01 124.650 1.50 -KVD C04 C02 O01 117.675 1.50 -KVD C09 C04 C02 120.716 1.50 -KVD C09 C04 C05 117.666 1.50 -KVD C02 C04 C05 121.618 1.50 -KVD C04 C05 N06 122.899 1.50 -KVD C04 C05 H051 118.768 1.50 -KVD N06 C05 H051 118.333 1.50 -KVD C08 C07 N06 123.464 1.50 -KVD C08 C07 H071 118.199 1.50 -KVD N06 C07 H071 118.337 1.50 -KVD C10 C08 C09 120.477 1.50 -KVD C10 C08 C07 120.092 1.50 -KVD C09 C08 C07 119.431 1.50 -KVD C08 C09 C04 119.618 1.50 -KVD C08 C09 H091 119.973 1.50 -KVD C04 C09 H091 120.410 1.50 -KVD C11 C10 C08 176.639 1.60 -KVD C12 C11 C10 177.489 1.61 -KVD C07 N06 C05 116.921 1.50 +KVD C13 C12 C17 118.763 1.50 +KVD C13 C12 C11 120.618 1.50 +KVD C17 C12 C11 120.618 1.50 +KVD C14 C13 C12 120.207 1.50 +KVD C14 C13 H131 119.876 1.50 +KVD C12 C13 H131 119.917 1.50 +KVD C15 C14 C13 120.377 1.50 +KVD C15 C14 H141 119.867 1.50 +KVD C13 C14 H141 119.757 1.50 +KVD C14 C15 C16 120.069 1.50 +KVD C14 C15 H151 119.966 1.50 +KVD C16 C15 H151 119.966 1.50 +KVD C15 C16 C17 120.377 1.50 +KVD C15 C16 H161 119.867 1.50 +KVD C17 C16 H161 119.757 1.50 +KVD C16 C17 C12 120.207 1.50 +KVD C16 C17 H171 119.876 1.50 +KVD C12 C17 H171 119.917 1.50 +KVD O03 C02 C04 117.689 1.93 +KVD O03 C02 O01 124.622 2.43 +KVD C04 C02 O01 117.689 1.93 +KVD C09 C04 C02 121.588 1.50 +KVD C09 C04 C05 118.025 1.50 +KVD C02 C04 C05 120.387 1.50 +KVD C04 C05 N06 123.100 1.50 +KVD C04 C05 H051 118.681 1.82 +KVD N06 C05 H051 118.219 1.50 +KVD C08 C07 N06 123.627 1.50 +KVD C08 C07 H071 118.232 1.50 +KVD N06 C07 H071 118.141 1.50 +KVD C10 C08 C09 121.880 2.04 +KVD C10 C08 C07 120.243 1.93 +KVD C09 C08 C07 117.877 1.50 +KVD C08 C09 C04 120.314 1.50 +KVD C08 C09 H091 120.094 1.50 +KVD C04 C09 H091 119.592 1.50 +KVD C11 C10 C08 180.000 3.00 +KVD C12 C11 C10 180.000 3.00 +KVD C07 N06 C05 117.056 1.89 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -138,73 +170,91 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KVD const_19 C11 C12 C13 C14 180.000 10.0 2 -KVD other_tor_1 C10 C11 C12 C13 90.000 10.0 1 -KVD const_39 C11 C12 C17 C16 180.000 10.0 2 -KVD const_sp2_sp2_7 C10 C08 C09 C04 180.000 5.0 2 -KVD other_tor_4 C11 C10 C08 C09 90.000 10.0 1 -KVD other_tor_3 C08 C10 C11 C12 180.000 10.0 1 -KVD const_21 C12 C13 C14 C15 0.000 10.0 2 -KVD const_25 C13 C14 C15 C16 0.000 10.0 2 -KVD const_29 C14 C15 C16 C17 0.000 10.0 2 -KVD const_33 C15 C16 C17 C12 0.000 10.0 2 -KVD sp2_sp2_1 O03 C02 C04 C09 180.000 5.0 2 -KVD const_sp2_sp2_3 C02 C04 C09 C08 180.000 5.0 2 -KVD const_43 C02 C04 C05 N06 180.000 10.0 2 -KVD const_15 C04 C05 N06 C07 0.000 10.0 2 -KVD const_10 N06 C07 C08 C10 180.000 10.0 2 -KVD const_13 C08 C07 N06 C05 0.000 10.0 2 +KVD const_0 C11 C12 C13 C14 180.000 0.0 1 +KVD const_1 C11 C12 C17 C16 180.000 0.0 1 +KVD const_2 C10 C08 C09 C04 180.000 0.0 1 +KVD const_3 C12 C13 C14 C15 0.000 0.0 1 +KVD const_4 C13 C14 C15 C16 0.000 0.0 1 +KVD const_5 C14 C15 C16 C17 0.000 0.0 1 +KVD const_6 C15 C16 C17 C12 0.000 0.0 1 +KVD sp2_sp2_1 O03 C02 C04 C09 180.000 5.0 2 +KVD const_7 C02 C04 C09 C08 180.000 0.0 1 +KVD const_8 C02 C04 C05 N06 180.000 0.0 1 +KVD const_9 C04 C05 N06 C07 0.000 0.0 1 +KVD const_10 N06 C07 C08 C10 180.000 0.0 1 +KVD const_11 C08 C07 N06 C05 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -KVD plan-1 C11 0.020 -KVD plan-1 C12 0.020 -KVD plan-1 C13 0.020 -KVD plan-1 C14 0.020 -KVD plan-1 C15 0.020 -KVD plan-1 C16 0.020 -KVD plan-1 C17 0.020 -KVD plan-1 H131 0.020 -KVD plan-1 H141 0.020 -KVD plan-1 H151 0.020 -KVD plan-1 H161 0.020 -KVD plan-1 H171 0.020 -KVD plan-2 C02 0.020 -KVD plan-2 C04 0.020 -KVD plan-2 C05 0.020 -KVD plan-2 C07 0.020 -KVD plan-2 C08 0.020 -KVD plan-2 C09 0.020 -KVD plan-2 C10 0.020 -KVD plan-2 H051 0.020 -KVD plan-2 H071 0.020 -KVD plan-2 H091 0.020 -KVD plan-2 N06 0.020 -KVD plan-3 C02 0.020 -KVD plan-3 C04 0.020 -KVD plan-3 O01 0.020 -KVD plan-3 O03 0.020 +KVD plan-1 C11 0.020 +KVD plan-1 C12 0.020 +KVD plan-1 C13 0.020 +KVD plan-1 C14 0.020 +KVD plan-1 C15 0.020 +KVD plan-1 C16 0.020 +KVD plan-1 C17 0.020 +KVD plan-1 H131 0.020 +KVD plan-1 H141 0.020 +KVD plan-1 H151 0.020 +KVD plan-1 H161 0.020 +KVD plan-1 H171 0.020 +KVD plan-2 C02 0.020 +KVD plan-2 C04 0.020 +KVD plan-2 C05 0.020 +KVD plan-2 C07 0.020 +KVD plan-2 C08 0.020 +KVD plan-2 C09 0.020 +KVD plan-2 C10 0.020 +KVD plan-2 H051 0.020 +KVD plan-2 H071 0.020 +KVD plan-2 H091 0.020 +KVD plan-2 N06 0.020 +KVD plan-3 C02 0.020 +KVD plan-3 C04 0.020 +KVD plan-3 O01 0.020 +KVD plan-3 O03 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KVD ring-1 C12 YES +KVD ring-1 C13 YES +KVD ring-1 C14 YES +KVD ring-1 C15 YES +KVD ring-1 C16 YES +KVD ring-1 C17 YES +KVD ring-2 C04 YES +KVD ring-2 C05 YES +KVD ring-2 C07 YES +KVD ring-2 C08 YES +KVD ring-2 C09 YES +KVD ring-2 N06 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -KVD SMILES ACDLabs 12.01 c1(ccccc1)C#Cc2cncc(C(O)=O)c2 -KVD InChI InChI 1.03 InChI=1S/C14H9NO2/c16-14(17)13-8-12(9-15-10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H,(H,16,17) -KVD InChIKey InChI 1.03 DXJZBANECHYHRT-UHFFFAOYSA-N -KVD SMILES_CANONICAL CACTVS 3.385 OC(=O)c1cncc(c1)C#Cc2ccccc2 -KVD SMILES CACTVS 3.385 OC(=O)c1cncc(c1)C#Cc2ccccc2 -KVD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1ccc(cc1)C#Cc2cc(cnc2)C(=O)O -KVD SMILES "OpenEye OEToolkits" 2.0.7 c1ccc(cc1)C#Cc2cc(cnc2)C(=O)O +KVD SMILES ACDLabs 12.01 "c1(ccccc1)C#Cc2cncc(C(O)=O)c2" +KVD InChI InChI 1.03 "InChI=1S/C14H9NO2/c16-14(17)13-8-12(9-15-10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H,(H,16,17)" +KVD InChIKey InChI 1.03 DXJZBANECHYHRT-UHFFFAOYSA-N +KVD SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cncc(c1)C#Cc2ccccc2" +KVD SMILES CACTVS 3.385 "OC(=O)c1cncc(c1)C#Cc2ccccc2" +KVD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C#Cc2cc(cnc2)C(=O)O" +KVD SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C#Cc2cc(cnc2)C(=O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KVD acedrg 243 "dictionary generator" -KVD acedrg_database 11 "data source" -KVD rdkit 2017.03.2 "Chemoinformatics tool" -KVD refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KVD acedrg 326 "dictionary generator" +KVD acedrg_database 12 "data source" +KVD rdkit 2023.03.3 "Chemoinformatics tool" +KVD servalcat 0.4.120 'optimization tool' diff --git a/k/KWG.cif b/k/KWG.cif index 6e6d090d9..d2925d1ab 100644 --- a/k/KWG.cif +++ b/k/KWG.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,99 +7,140 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -KWG KWG "3-(phenylethynyl)-2-(1H-pyrrol-1-yl)benzoic acid" NON-POLYMER 34 22 . -# +KWG KWG "3-(phenylethynyl)-2-(1H-pyrrol-1-yl)benzoic acid" NON-POLYMER 34 22 . + data_comp_KWG -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KWG C22 C CR16 0 -7.157 -36.184 -17.936 -KWG C20 C CR16 0 -5.257 -37.443 -18.688 -KWG C11 C CR15 0 -11.006 -33.265 -16.923 -KWG C12 C CR15 0 -11.529 -34.514 -17.032 -KWG C13 C CR15 0 -11.044 -35.288 -15.955 -KWG C17 C CR6 0 -6.316 -35.195 -17.422 -KWG C02 C C 0 -11.577 -31.035 -14.375 -KWG C04 C CR6 0 -10.098 -31.044 -14.638 -KWG C05 C CR16 0 -9.337 -29.962 -14.194 -KWG C06 C CR16 0 -7.970 -29.913 -14.407 -KWG C07 C CR16 0 -7.329 -30.948 -15.069 -KWG C08 C CR6 0 -8.058 -32.046 -15.528 -KWG C09 C CR6 0 -9.458 -32.107 -15.314 -KWG C14 C CR15 0 -10.233 -34.501 -15.201 -KWG C15 C CSP 0 -7.377 -33.112 -16.213 -KWG C16 C CSP 0 -6.864 -34.038 -16.768 -KWG C18 C CR16 0 -4.933 -35.353 -17.552 -KWG C19 C CR16 0 -4.414 -36.473 -18.183 -KWG C21 C CR16 0 -6.626 -37.300 -18.565 -KWG N10 N NT 0 -10.199 -33.241 -15.790 -KWG O01 O OC -1 -12.059 -31.992 -13.743 -KWG O03 O O 0 -12.237 -30.072 -14.804 -KWG H221 H H 0 -8.091 -36.093 -17.856 -KWG H201 H H 0 -4.899 -38.204 -19.117 -KWG H111 H H 0 -11.160 -32.540 -17.506 -KWG H121 H H 0 -12.113 -34.812 -17.709 -KWG H131 H H 0 -11.249 -36.194 -15.788 -KWG H051 H H 0 -9.762 -29.253 -13.743 -KWG H061 H H 0 -7.472 -29.171 -14.099 -KWG H071 H H 0 -6.400 -30.907 -15.210 -KWG H141 H H 0 -9.771 -34.758 -14.420 -KWG H181 H H 0 -4.352 -34.697 -17.211 -KWG H191 H H 0 -3.479 -36.572 -18.268 -KWG H211 H H 0 -7.202 -37.963 -18.910 +KWG C22 C1 C CR16 0 2.108 -2.087 -1.366 +KWG C20 C2 C CR16 0 4.319 -2.985 -1.518 +KWG C11 C3 C CR15 0 -1.116 0.453 -1.574 +KWG C12 C4 C CR15 0 -1.735 -0.396 -2.435 +KWG C13 C5 C CR15 0 -2.876 -0.901 -1.783 +KWG C17 C6 C CR6 0 2.502 -1.259 -0.318 +KWG C02 C7 C C 0 -3.959 2.391 0.912 +KWG C04 C8 C CR6 0 -2.542 2.117 1.403 +KWG C05 C9 C CR16 0 -2.165 2.831 2.543 +KWG C06 C10 C CR16 0 -0.905 2.719 3.090 +KWG C07 C11 C CR16 0 0.035 1.908 2.496 +KWG C08 C12 C CR6 0 -0.275 1.216 1.321 +KWG C09 C13 C CR6 0 -1.581 1.279 0.778 +KWG C14 C14 C CR15 0 -2.921 -0.341 -0.546 +KWG C15 C15 C CSP 0 0.739 0.361 0.775 +KWG C16 C16 C CSP 0 1.559 -0.368 0.298 +KWG C18 C17 C CR16 0 3.823 -1.310 0.119 +KWG C19 C18 C CR16 0 4.722 -2.172 -0.483 +KWG C21 C19 C CR16 0 3.018 -2.943 -1.957 +KWG N10 N1 N NH0 0 -1.883 0.561 -0.431 +KWG O01 O1 O OC -1 -4.201 2.319 -0.317 +KWG O03 O2 O O 0 -4.840 2.800 1.715 +KWG H221 H221 H H 0 1.217 -2.064 -1.673 +KWG H201 H201 H H 0 4.937 -3.571 -1.925 +KWG H111 H111 H H 0 -0.339 0.954 -1.760 +KWG H121 H121 H H 0 -1.445 -0.617 -3.307 +KWG H131 H131 H H 0 -3.493 -1.524 -2.137 +KWG H051 H051 H H 0 -2.793 3.392 2.963 +KWG H061 H061 H H 0 -0.685 3.202 3.876 +KWG H071 H071 H H 0 0.897 1.834 2.873 +KWG H141 H141 H H 0 -3.591 -0.488 0.101 +KWG H181 H181 H H 0 4.106 -0.755 0.827 +KWG H191 H191 H H 0 5.617 -2.202 -0.182 +KWG H211 H211 H H 0 2.743 -3.502 -2.668 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KWG C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +KWG C20 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +KWG C11 C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>} +KWG C12 C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>} +KWG C13 C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>} +KWG C17 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +KWG C02 C(C[6a]C[6a]2)(O)2 +KWG C04 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(COO){1|C<2>,1|H<1>,3|C<3>} +KWG C05 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +KWG C06 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|C<3>} +KWG C07 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +KWG C08 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CC){1|H<1>,4|C<3>} +KWG C09 C[6a](C[6a]C[6a]C)2(N[5a]C[5a]2){3|C<3>,4|H<1>} +KWG C14 C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>} +KWG C15 C(C[6a]C[6a]2)(CC[6a]) +KWG C16 C(C[6a]C[6a]2)(CC[6a]) +KWG C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +KWG C19 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +KWG C21 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +KWG N10 N[5a](C[5a]C[5a]H)2(C[6a]C[6a]2){1|C<2>,2|H<1>,3|C<3>} +KWG O01 O(CC[6a]O) +KWG O03 O(CC[6a]O) +KWG H221 H(C[6a]C[6a]2) +KWG H201 H(C[6a]C[6a]2) +KWG H111 H(C[5a]C[5a]N[5a]) +KWG H121 H(C[5a]C[5a]2) +KWG H131 H(C[5a]C[5a]2) +KWG H051 H(C[6a]C[6a]2) +KWG H061 H(C[6a]C[6a]2) +KWG H071 H(C[6a]C[6a]2) +KWG H141 H(C[5a]C[5a]N[5a]) +KWG H181 H(C[6a]C[6a]2) +KWG H191 H(C[6a]C[6a]2) +KWG H211 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KWG C20 C19 DOUBLE y 1.376 0.0124 1.376 0.0124 -KWG C18 C19 SINGLE y 1.383 0.0100 1.383 0.0100 -KWG C12 C13 SINGLE y 1.407 0.0139 1.407 0.0139 -KWG C11 C12 DOUBLE y 1.358 0.0100 1.358 0.0100 -KWG C20 C21 SINGLE y 1.376 0.0135 1.376 0.0135 -KWG C17 C18 DOUBLE y 1.393 0.0111 1.393 0.0111 -KWG C13 C14 DOUBLE y 1.358 0.0100 1.358 0.0100 -KWG C11 N10 SINGLE y 1.395 0.0145 1.395 0.0145 -KWG C22 C21 DOUBLE y 1.383 0.0100 1.383 0.0100 -KWG C22 C17 SINGLE y 1.393 0.0111 1.393 0.0111 -KWG C17 C16 SINGLE n 1.437 0.0100 1.437 0.0100 -KWG C15 C16 TRIPLE n 1.196 0.0181 1.196 0.0181 -KWG C14 N10 SINGLE y 1.395 0.0145 1.395 0.0145 -KWG C09 N10 SINGLE n 1.433 0.0100 1.433 0.0100 -KWG C08 C15 SINGLE n 1.437 0.0100 1.437 0.0100 -KWG C08 C09 SINGLE y 1.412 0.0100 1.412 0.0100 -KWG C04 C09 DOUBLE y 1.407 0.0121 1.407 0.0121 -KWG C02 O03 DOUBLE n 1.244 0.0200 1.244 0.0200 -KWG C07 C08 DOUBLE y 1.392 0.0100 1.392 0.0100 -KWG C02 C04 SINGLE n 1.498 0.0200 1.498 0.0200 -KWG C02 O01 SINGLE n 1.244 0.0200 1.244 0.0200 -KWG C04 C05 SINGLE y 1.391 0.0110 1.391 0.0110 -KWG C06 C07 SINGLE y 1.382 0.0100 1.382 0.0100 -KWG C05 C06 DOUBLE y 1.381 0.0104 1.381 0.0104 -KWG C22 H221 SINGLE n 1.082 0.0130 0.941 0.0168 -KWG C20 H201 SINGLE n 1.082 0.0130 0.944 0.0161 -KWG C11 H111 SINGLE n 1.082 0.0130 0.943 0.0130 -KWG C12 H121 SINGLE n 1.082 0.0130 0.943 0.0153 -KWG C13 H131 SINGLE n 1.082 0.0130 0.943 0.0153 -KWG C05 H051 SINGLE n 1.082 0.0130 0.941 0.0168 -KWG C06 H061 SINGLE n 1.082 0.0130 0.945 0.0124 -KWG C07 H071 SINGLE n 1.082 0.0130 0.941 0.0168 -KWG C14 H141 SINGLE n 1.082 0.0130 0.943 0.0130 -KWG C18 H181 SINGLE n 1.082 0.0130 0.941 0.0168 -KWG C19 H191 SINGLE n 1.082 0.0130 0.944 0.0150 -KWG C21 H211 SINGLE n 1.082 0.0130 0.944 0.0150 +KWG C20 C19 DOUBLE y 1.376 0.0151 1.376 0.0151 +KWG C18 C19 SINGLE y 1.383 0.0124 1.383 0.0124 +KWG C12 C13 SINGLE y 1.411 0.0116 1.411 0.0116 +KWG C11 C12 DOUBLE y 1.359 0.0100 1.359 0.0100 +KWG C20 C21 SINGLE y 1.375 0.0170 1.375 0.0170 +KWG C17 C18 DOUBLE y 1.392 0.0124 1.392 0.0124 +KWG C13 C14 DOUBLE y 1.359 0.0100 1.359 0.0100 +KWG C11 N10 SINGLE y 1.377 0.0100 1.377 0.0100 +KWG C22 C21 DOUBLE y 1.383 0.0124 1.383 0.0124 +KWG C22 C17 SINGLE y 1.392 0.0124 1.392 0.0124 +KWG C17 C16 SINGLE n 1.436 0.0111 1.436 0.0111 +KWG C15 C16 TRIPLE n 1.196 0.0158 1.196 0.0158 +KWG C14 N10 SINGLE y 1.377 0.0100 1.377 0.0100 +KWG C09 N10 SINGLE n 1.427 0.0117 1.427 0.0117 +KWG C08 C15 SINGLE n 1.434 0.0124 1.434 0.0124 +KWG C08 C09 SINGLE y 1.407 0.0107 1.407 0.0107 +KWG C04 C09 DOUBLE y 1.405 0.0120 1.405 0.0120 +KWG C02 O03 DOUBLE n 1.255 0.0175 1.255 0.0175 +KWG C07 C08 DOUBLE y 1.399 0.0100 1.399 0.0100 +KWG C02 C04 SINGLE n 1.506 0.0144 1.506 0.0144 +KWG C02 O01 SINGLE n 1.255 0.0175 1.255 0.0175 +KWG C04 C05 SINGLE y 1.392 0.0100 1.392 0.0100 +KWG C06 C07 SINGLE y 1.382 0.0121 1.382 0.0121 +KWG C05 C06 DOUBLE y 1.382 0.0111 1.382 0.0111 +KWG C22 H221 SINGLE n 1.085 0.0150 0.943 0.0163 +KWG C20 H201 SINGLE n 1.085 0.0150 0.944 0.0170 +KWG C11 H111 SINGLE n 1.085 0.0150 0.943 0.0123 +KWG C12 H121 SINGLE n 1.085 0.0150 0.945 0.0156 +KWG C13 H131 SINGLE n 1.085 0.0150 0.945 0.0156 +KWG C05 H051 SINGLE n 1.085 0.0150 0.942 0.0169 +KWG C06 H061 SINGLE n 1.085 0.0150 0.948 0.0134 +KWG C07 H071 SINGLE n 1.085 0.0150 0.944 0.0152 +KWG C14 H141 SINGLE n 1.085 0.0150 0.943 0.0123 +KWG C18 H181 SINGLE n 1.085 0.0150 0.943 0.0163 +KWG C19 H191 SINGLE n 1.085 0.0150 0.945 0.0183 +KWG C21 H211 SINGLE n 1.085 0.0150 0.945 0.0183 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -108,62 +148,63 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KWG C21 C22 C17 120.307 1.50 -KWG C21 C22 H221 119.818 1.50 -KWG C17 C22 H221 119.875 1.50 -KWG C19 C20 C21 120.052 1.50 -KWG C19 C20 H201 119.974 1.50 -KWG C21 C20 H201 119.974 1.50 -KWG C12 C11 N10 108.382 1.80 -KWG C12 C11 H111 126.126 1.50 -KWG N10 C11 H111 125.492 1.50 -KWG C13 C12 C11 107.738 1.50 -KWG C13 C12 H121 126.139 1.50 -KWG C11 C12 H121 126.123 1.50 -KWG C12 C13 C14 107.738 1.50 -KWG C12 C13 H131 126.139 1.50 -KWG C14 C13 H131 126.123 1.50 -KWG C18 C17 C22 118.666 1.50 -KWG C18 C17 C16 120.667 1.50 -KWG C22 C17 C16 120.667 1.50 -KWG O03 C02 C04 117.793 1.50 -KWG O03 C02 O01 124.413 1.50 -KWG C04 C02 O01 117.793 1.50 -KWG C09 C04 C02 121.565 2.32 -KWG C09 C04 C05 119.595 1.62 -KWG C02 C04 C05 118.841 1.50 -KWG C04 C05 C06 121.100 1.50 -KWG C04 C05 H051 119.333 1.50 -KWG C06 C05 H051 119.567 1.50 -KWG C07 C06 C05 120.000 1.50 -KWG C07 C06 H061 120.000 1.50 -KWG C05 C06 H061 120.000 1.50 -KWG C08 C07 C06 119.883 1.50 -KWG C08 C07 H071 120.168 1.50 -KWG C06 C07 H071 119.949 1.50 -KWG C15 C08 C09 120.107 1.63 -KWG C15 C08 C07 119.956 1.50 -KWG C09 C08 C07 119.938 1.50 -KWG N10 C09 C08 119.258 1.50 -KWG N10 C09 C04 121.258 1.50 -KWG C08 C09 C04 119.484 1.58 -KWG C13 C14 N10 108.382 1.80 -KWG C13 C14 H141 126.126 1.50 -KWG N10 C14 H141 125.492 1.50 -KWG C16 C15 C08 180.000 3.00 -KWG C17 C16 C15 177.489 1.61 -KWG C19 C18 C17 120.307 1.50 -KWG C19 C18 H181 119.818 1.50 -KWG C17 C18 H181 119.875 1.50 -KWG C20 C19 C18 120.334 1.50 -KWG C20 C19 H191 119.878 1.50 -KWG C18 C19 H191 119.787 1.50 -KWG C20 C21 C22 120.334 1.50 -KWG C20 C21 H211 119.878 1.50 -KWG C22 C21 H211 119.787 1.50 -KWG C11 N10 C14 109.455 1.53 -KWG C11 N10 C09 124.706 2.08 -KWG C14 N10 C09 124.706 2.08 +KWG C21 C22 C17 120.207 1.50 +KWG C21 C22 H221 119.876 1.50 +KWG C17 C22 H221 119.917 1.50 +KWG C19 C20 C21 120.069 1.50 +KWG C19 C20 H201 119.966 1.50 +KWG C21 C20 H201 119.966 1.50 +KWG C12 C11 N10 108.250 1.50 +KWG C12 C11 H111 126.090 1.64 +KWG N10 C11 H111 125.660 1.50 +KWG C13 C12 C11 107.637 1.50 +KWG C13 C12 H121 126.193 1.50 +KWG C11 C12 H121 126.170 1.50 +KWG C12 C13 C14 107.637 1.50 +KWG C12 C13 H131 126.193 1.50 +KWG C14 C13 H131 126.170 1.50 +KWG C18 C17 C22 118.763 1.50 +KWG C18 C17 C16 120.618 1.50 +KWG C22 C17 C16 120.618 1.50 +KWG O03 C02 C04 117.823 2.34 +KWG O03 C02 O01 124.354 2.43 +KWG C04 C02 O01 117.823 2.34 +KWG C09 C04 C02 121.953 3.00 +KWG C09 C04 C05 119.576 2.58 +KWG C02 C04 C05 118.471 3.00 +KWG C04 C05 C06 121.149 1.50 +KWG C04 C05 H051 119.268 1.50 +KWG C06 C05 H051 119.583 1.50 +KWG C07 C06 C05 120.001 1.50 +KWG C07 C06 H061 119.999 1.50 +KWG C05 C06 H061 119.999 1.50 +KWG C08 C07 C06 119.982 1.50 +KWG C08 C07 H071 120.103 1.50 +KWG C06 C07 H071 119.916 1.50 +KWG C15 C08 C09 120.373 3.00 +KWG C15 C08 C07 119.807 1.67 +KWG C09 C08 C07 119.820 2.27 +KWG N10 C09 C08 119.599 1.50 +KWG N10 C09 C04 120.928 1.50 +KWG C08 C09 C04 119.472 2.42 +KWG C13 C14 N10 108.250 1.50 +KWG C13 C14 H141 126.090 1.64 +KWG N10 C14 H141 125.660 1.50 +KWG C16 C15 C08 180.000 3.00 +KWG C17 C16 C15 180.000 3.00 +KWG C19 C18 C17 120.207 1.50 +KWG C19 C18 H181 119.876 1.50 +KWG C17 C18 H181 119.917 1.50 +KWG C20 C19 C18 120.377 1.50 +KWG C20 C19 H191 119.867 1.50 +KWG C18 C19 H191 119.757 1.50 +KWG C20 C21 C22 120.377 1.50 +KWG C20 C21 H211 119.867 1.50 +KWG C22 C21 H211 119.757 1.50 +KWG C11 N10 C14 108.226 1.50 +KWG C11 N10 C09 125.887 2.81 +KWG C14 N10 C09 125.887 2.81 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -174,90 +215,113 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KWG const_37 C20 C21 C22 C17 0.000 10.0 2 -KWG const_63 C16 C17 C22 C21 180.000 10.0 2 -KWG const_10 C06 C07 C08 C15 180.000 10.0 2 -KWG const_sp2_sp2_8 C15 C08 C09 N10 0.000 5.0 2 -KWG other_tor_4 C16 C15 C08 C09 90.000 10.0 1 -KWG sp2_sp2_1 C08 C09 N10 C11 180.000 5.0 2 -KWG const_33 C13 C14 N10 C11 0.000 10.0 2 -KWG other_tor_3 C08 C15 C16 C17 180.000 10.0 1 -KWG const_49 C17 C18 C19 C20 0.000 10.0 2 -KWG const_45 C18 C19 C20 C21 0.000 10.0 2 -KWG const_41 C19 C20 C21 C22 0.000 10.0 2 -KWG const_57 C12 C11 N10 C14 0.000 10.0 2 -KWG const_21 N10 C11 C12 C13 0.000 10.0 2 -KWG const_25 C11 C12 C13 C14 0.000 10.0 2 -KWG const_29 C12 C13 C14 N10 0.000 10.0 2 -KWG other_tor_1 C15 C16 C17 C18 90.000 10.0 1 -KWG const_55 C16 C17 C18 C19 180.000 10.0 2 -KWG sp2_sp2_5 O03 C02 C04 C09 180.000 5.0 2 -KWG const_sp2_sp2_4 C02 C04 C09 N10 0.000 5.0 2 -KWG const_67 C02 C04 C05 C06 180.000 10.0 2 -KWG const_17 C04 C05 C06 C07 0.000 10.0 2 -KWG const_13 C05 C06 C07 C08 0.000 10.0 2 +KWG const_0 C20 C21 C22 C17 0.000 0.0 1 +KWG const_1 C16 C17 C22 C21 180.000 0.0 1 +KWG const_2 C06 C07 C08 C15 180.000 0.0 1 +KWG const_3 C15 C08 C09 N10 0.000 0.0 1 +KWG sp2_sp2_1 C08 C09 N10 C11 180.000 5.0 2 +KWG const_4 C13 C14 N10 C11 0.000 0.0 1 +KWG const_5 C17 C18 C19 C20 0.000 0.0 1 +KWG const_6 C18 C19 C20 C21 0.000 0.0 1 +KWG const_7 C19 C20 C21 C22 0.000 0.0 1 +KWG const_8 C12 C11 N10 C14 0.000 0.0 1 +KWG const_9 N10 C11 C12 C13 0.000 0.0 1 +KWG const_10 C11 C12 C13 C14 0.000 0.0 1 +KWG const_11 C12 C13 C14 N10 0.000 0.0 1 +KWG const_12 C16 C17 C18 C19 180.000 0.0 1 +KWG sp2_sp2_2 O03 C02 C04 C09 180.000 5.0 2 +KWG const_13 C02 C04 C09 N10 0.000 0.0 1 +KWG const_14 C02 C04 C05 C06 180.000 0.0 1 +KWG const_15 C04 C05 C06 C07 0.000 0.0 1 +KWG const_16 C05 C06 C07 C08 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -KWG plan-1 C16 0.020 -KWG plan-1 C17 0.020 -KWG plan-1 C18 0.020 -KWG plan-1 C19 0.020 -KWG plan-1 C20 0.020 -KWG plan-1 C21 0.020 -KWG plan-1 C22 0.020 -KWG plan-1 H181 0.020 -KWG plan-1 H191 0.020 -KWG plan-1 H201 0.020 -KWG plan-1 H211 0.020 -KWG plan-1 H221 0.020 -KWG plan-2 C02 0.020 -KWG plan-2 C04 0.020 -KWG plan-2 C05 0.020 -KWG plan-2 C06 0.020 -KWG plan-2 C07 0.020 -KWG plan-2 C08 0.020 -KWG plan-2 C09 0.020 -KWG plan-2 C15 0.020 -KWG plan-2 H051 0.020 -KWG plan-2 H061 0.020 -KWG plan-2 H071 0.020 -KWG plan-2 N10 0.020 -KWG plan-3 C09 0.020 -KWG plan-3 C11 0.020 -KWG plan-3 C12 0.020 -KWG plan-3 C13 0.020 -KWG plan-3 C14 0.020 -KWG plan-3 H111 0.020 -KWG plan-3 H121 0.020 -KWG plan-3 H131 0.020 -KWG plan-3 H141 0.020 -KWG plan-3 N10 0.020 -KWG plan-4 C02 0.020 -KWG plan-4 C04 0.020 -KWG plan-4 O01 0.020 -KWG plan-4 O03 0.020 +KWG plan-1 C16 0.020 +KWG plan-1 C17 0.020 +KWG plan-1 C18 0.020 +KWG plan-1 C19 0.020 +KWG plan-1 C20 0.020 +KWG plan-1 C21 0.020 +KWG plan-1 C22 0.020 +KWG plan-1 H181 0.020 +KWG plan-1 H191 0.020 +KWG plan-1 H201 0.020 +KWG plan-1 H211 0.020 +KWG plan-1 H221 0.020 +KWG plan-2 C02 0.020 +KWG plan-2 C04 0.020 +KWG plan-2 C05 0.020 +KWG plan-2 C06 0.020 +KWG plan-2 C07 0.020 +KWG plan-2 C08 0.020 +KWG plan-2 C09 0.020 +KWG plan-2 C15 0.020 +KWG plan-2 H051 0.020 +KWG plan-2 H061 0.020 +KWG plan-2 H071 0.020 +KWG plan-2 N10 0.020 +KWG plan-3 C09 0.020 +KWG plan-3 C11 0.020 +KWG plan-3 C12 0.020 +KWG plan-3 C13 0.020 +KWG plan-3 C14 0.020 +KWG plan-3 H111 0.020 +KWG plan-3 H121 0.020 +KWG plan-3 H131 0.020 +KWG plan-3 H141 0.020 +KWG plan-3 N10 0.020 +KWG plan-4 C02 0.020 +KWG plan-4 C04 0.020 +KWG plan-4 O01 0.020 +KWG plan-4 O03 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KWG ring-1 C22 YES +KWG ring-1 C20 YES +KWG ring-1 C17 YES +KWG ring-1 C18 YES +KWG ring-1 C19 YES +KWG ring-1 C21 YES +KWG ring-2 C04 YES +KWG ring-2 C05 YES +KWG ring-2 C06 YES +KWG ring-2 C07 YES +KWG ring-2 C08 YES +KWG ring-2 C09 YES +KWG ring-3 C11 YES +KWG ring-3 C12 YES +KWG ring-3 C13 YES +KWG ring-3 C14 YES +KWG ring-3 N10 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -KWG SMILES ACDLabs 12.01 c3c(C#Cc1cccc(C(O)=O)c1n2cccc2)cccc3 -KWG InChI InChI 1.03 InChI=1S/C19H13NO2/c21-19(22)17-10-6-9-16(18(17)20-13-4-5-14-20)12-11-15-7-2-1-3-8-15/h1-10,13-14H,(H,21,22) -KWG InChIKey InChI 1.03 HJQNYWHFUNEICK-UHFFFAOYSA-N -KWG SMILES_CANONICAL CACTVS 3.385 OC(=O)c1cccc(C#Cc2ccccc2)c1n3cccc3 -KWG SMILES CACTVS 3.385 OC(=O)c1cccc(C#Cc2ccccc2)c1n3cccc3 -KWG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1ccc(cc1)C#Cc2cccc(c2n3cccc3)C(=O)O -KWG SMILES "OpenEye OEToolkits" 2.0.7 c1ccc(cc1)C#Cc2cccc(c2n3cccc3)C(=O)O +KWG SMILES ACDLabs 12.01 "c3c(C#Cc1cccc(C(O)=O)c1n2cccc2)cccc3" +KWG InChI InChI 1.03 "InChI=1S/C19H13NO2/c21-19(22)17-10-6-9-16(18(17)20-13-4-5-14-20)12-11-15-7-2-1-3-8-15/h1-10,13-14H,(H,21,22)" +KWG InChIKey InChI 1.03 HJQNYWHFUNEICK-UHFFFAOYSA-N +KWG SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(C#Cc2ccccc2)c1n3cccc3" +KWG SMILES CACTVS 3.385 "OC(=O)c1cccc(C#Cc2ccccc2)c1n3cccc3" +KWG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C#Cc2cccc(c2n3cccc3)C(=O)O" +KWG SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C#Cc2cccc(c2n3cccc3)C(=O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KWG acedrg 243 "dictionary generator" -KWG acedrg_database 11 "data source" -KWG rdkit 2017.03.2 "Chemoinformatics tool" -KWG refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KWG acedrg 326 "dictionary generator" +KWG acedrg_database 12 "data source" +KWG rdkit 2023.03.3 "Chemoinformatics tool" +KWG servalcat 0.4.120 'optimization tool' diff --git a/k/KWJ.cif b/k/KWJ.cif index a50de19fe..a2fbb7858 100644 --- a/k/KWJ.cif +++ b/k/KWJ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,124 +7,177 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -KWJ KWJ (7R)-7-methyl-2-[(3-oxo-2,3-dihydro-1H-indazol-6-yl)amino]-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one NON-POLYMER 46 29 . -# +KWJ KWJ "(7R)-7-methyl-2-[(3-oxo-2,3-dihydro-1H-indazol-6-yl)amino]-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one" NON-POLYMER 46 29 . + data_comp_KWJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KWJ C4 C CR6 0 29.965 7.833 13.061 -KWJ C14 C CR16 0 24.015 0.946 12.514 -KWJ C5 C CH1 0 29.447 6.986 14.210 -KWJ C6 C CH3 0 28.474 7.767 15.080 -KWJ C11 C CR6 0 26.995 4.388 10.998 -KWJ C7 C CH2 0 28.853 4.583 14.753 -KWJ C8 C CSP 0 27.574 4.423 15.453 -KWJ C9 C CSP 0 26.534 4.304 15.991 -KWJ C10 C CR66 0 28.295 5.574 12.509 -KWJ C12 C CR6 0 25.820 2.232 11.569 -KWJ C13 C CR16 0 24.450 1.971 11.715 -KWJ N1 N NR6 0 29.363 7.709 11.826 -KWJ N2 N NR6 0 28.849 5.700 13.788 -KWJ C3 C CH2 0 29.628 8.733 10.801 -KWJ N3 N NRD6 0 27.522 4.502 12.235 -KWJ C1 C CSP 0 31.413 7.957 9.013 -KWJ C2 C CSP 0 30.609 8.309 9.798 -KWJ O1 O O 0 30.866 8.636 13.280 -KWJ N4 N NH1 0 26.224 3.299 10.733 -KWJ C15 C CR56 0 24.959 0.154 13.185 -KWJ C16 C CR5 0 24.857 -0.962 14.070 -KWJ O2 O O 0 23.843 -1.524 14.475 -KWJ N5 N NR5 0 26.119 -1.324 14.412 -KWJ N6 N NR5 0 27.024 -0.490 13.786 -KWJ C17 C CR56 0 26.332 0.425 13.028 -KWJ C18 C CR16 0 26.788 1.462 12.215 -KWJ N7 N NRD6 0 27.175 5.277 9.999 -KWJ C19 C CR16 0 27.929 6.350 10.237 -KWJ C20 C CR66 0 28.541 6.581 11.512 -KWJ H1 H H 0 23.094 0.774 12.611 -KWJ H2 H H 0 30.236 6.770 14.768 -KWJ H3 H H 0 27.624 7.295 15.134 -KWJ H4 H H 0 28.323 8.652 14.701 -KWJ H5 H H 0 28.844 7.862 15.974 -KWJ H6 H H 0 29.066 3.748 14.284 -KWJ H7 H H 0 29.560 4.724 15.417 -KWJ H8 H H 0 25.689 4.200 16.415 -KWJ H9 H H 0 23.821 2.505 11.263 -KWJ H10 H H 0 29.943 9.546 11.225 -KWJ H11 H H 0 28.796 8.959 10.357 -KWJ H12 H H 0 32.062 7.682 8.376 -KWJ H13 H H 0 25.931 3.251 9.909 -KWJ H16 H H 0 26.354 -1.997 14.959 -KWJ H17 H H 0 27.908 -0.557 13.877 -KWJ H14 H H 0 27.699 1.640 12.117 -KWJ H15 H H 0 28.055 6.967 9.546 +KWJ C4 C1 C CR6 0 -4.299 -1.020 0.755 +KWJ C14 C2 C CR16 0 3.954 0.989 -2.589 +KWJ C5 C3 C CH1 0 -3.833 -0.491 2.094 +KWJ C6 C4 C CH3 0 -3.627 -1.646 3.075 +KWJ C11 C5 C CR6 0 0.525 0.158 0.241 +KWJ C7 C6 C CH2 0 -2.428 1.493 2.946 +KWJ C8 C7 C CSP 0 -2.596 2.802 2.316 +KWJ C9 C8 C CSP 0 -2.735 3.857 1.814 +KWJ C10 C9 C CR66 0 -1.664 0.049 0.999 +KWJ C12 C10 C CR6 0 2.931 0.836 -0.399 +KWJ C13 C11 C CR16 0 2.840 0.825 -1.815 +KWJ N1 N1 N NH0 0 -3.365 -1.250 -0.232 +KWJ N2 N2 N NH0 0 -2.618 0.376 1.989 +KWJ C3 C12 C CH2 0 -3.808 -1.965 -1.448 +KWJ N3 N3 N N20 0 -0.398 0.491 1.156 +KWJ C1 C13 C CSP 0 -3.268 -4.549 -1.371 +KWJ C2 C14 C CSP 0 -3.507 -3.398 -1.405 +KWJ O1 O1 O O 0 -5.488 -1.264 0.596 +KWJ N4 N4 N NH1 0 1.785 0.658 0.425 +KWJ C15 C15 C CR56 0 5.189 1.138 -1.955 +KWJ C16 C16 C CR5 0 6.581 1.324 -2.450 +KWJ O2 O2 O O 0 6.966 1.392 -3.601 +KWJ N5 N5 N NH1 0 7.380 1.410 -1.337 +KWJ N6 N6 N NH1 0 6.590 1.290 -0.204 +KWJ C17 C17 C CR56 0 5.272 1.127 -0.566 +KWJ C18 C18 C CR16 0 4.154 0.970 0.233 +KWJ N7 N7 N N20 0 0.273 -0.600 -0.843 +KWJ C19 C19 C CR16 0 -0.954 -1.066 -1.009 +KWJ C20 C20 C CR66 0 -2.003 -0.804 -0.105 +KWJ H1 H1 H H 0 3.893 0.995 -3.530 +KWJ H2 H2 H H 0 -4.566 0.073 2.459 +KWJ H3 H3 H H 0 -3.349 -1.296 3.938 +KWJ H4 H4 H H 0 -2.940 -2.244 2.734 +KWJ H5 H5 H H 0 -4.459 -2.137 3.179 +KWJ H6 H6 H H 0 -1.531 1.440 3.334 +KWJ H7 H7 H H 0 -3.072 1.414 3.683 +KWJ H8 H8 H H 0 -2.849 4.711 1.407 +KWJ H9 H9 H H 0 2.002 0.736 -2.229 +KWJ H10 H10 H H 0 -4.768 -1.850 -1.569 +KWJ H11 H11 H H 0 -3.376 -1.573 -2.228 +KWJ H12 H12 H H 0 -3.074 -5.482 -1.342 +KWJ H13 H13 H H 0 1.895 0.941 1.252 +KWJ H16 H16 H H 0 8.282 1.525 -1.310 +KWJ H17 H17 H H 0 6.868 1.313 0.631 +KWJ H14 H14 H H 0 4.220 0.965 1.164 +KWJ H15 H15 H H 0 -1.104 -1.603 -1.770 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KWJ C4 C[6](N[6]C[6,6a]C)(C[6]N[6]CH)(O){1|C<4>,2|C<3>} +KWJ C14 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|C<3>,1|O<1>,3|N<3>} +KWJ C5 C[6](N[6]C[6,6a]C)(C[6]N[6]O)(CH3)(H){1|C<3>,1|C<4>,1|N<2>} +KWJ C6 C(C[6]C[6]N[6]H)(H)3 +KWJ C11 C[6a](N[6a]C[6,6a])(N[6a]C[6a])(NC[6a]H){1|C<3>,1|H<1>,1|N<3>} +KWJ C7 C(N[6]C[6,6a]C[6])(CC)(H)2 +KWJ C8 C(CN[6]HH)(CH) +KWJ C9 C(CC)(H) +KWJ C10 C[6,6a](C[6,6a]C[6a]N[6])(N[6a]C[6a])(N[6]C[6]C){1|C<3>,1|N<2>,1|N<3>,2|C<4>,2|H<1>} +KWJ C12 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(NC[6a]H){1|C<3>,1|H<1>,1|N<3>} +KWJ C13 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +KWJ N1 N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCHH){1|C<4>,1|N<3>,2|H<1>,2|N<2>} +KWJ N2 N[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6]CH)(CCHH){1|N<3>,1|O<1>,2|C<3>} +KWJ C3 C(N[6]C[6,6a]C[6])(CC)(H)2 +KWJ N3 N[6a](C[6,6a]C[6,6a]N[6])(C[6a]N[6a]N){1|C<3>,1|N<3>,2|C<4>} +KWJ C1 C(CC)(H) +KWJ C2 C(CN[6]HH)(CH) +KWJ O1 O(C[6]C[6]N[6]) +KWJ N4 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +KWJ C15 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]H){1|C<3>,4|H<1>} +KWJ C16 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]H)(O){2|C<3>,2|H<1>} +KWJ O2 O(C[5a]C[5a,6a]N[5a]) +KWJ N5 N[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(H){2|C<3>} +KWJ N6 N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(H){1|H<1>,1|O<1>,2|C<3>} +KWJ C17 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]H){1|C<3>,1|N<3>,1|O<1>,2|H<1>} +KWJ C18 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]N)(H){1|N<3>,2|C<3>,2|H<1>} +KWJ N7 N[6a](C[6a]C[6,6a]H)(C[6a]N[6a]N){1|C<3>,1|N<3>} +KWJ C19 C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|N<2>,2|N<3>} +KWJ C20 C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]H)(N[6]C[6]C){1|C<3>,1|O<1>,2|C<4>} +KWJ H1 H(C[6a]C[5a,6a]C[6a]) +KWJ H2 H(C[6]C[6]N[6]C) +KWJ H3 H(CC[6]HH) +KWJ H4 H(CC[6]HH) +KWJ H5 H(CC[6]HH) +KWJ H6 H(CN[6]CH) +KWJ H7 H(CN[6]CH) +KWJ H8 H(CC) +KWJ H9 H(C[6a]C[6a]2) +KWJ H10 H(CN[6]CH) +KWJ H11 H(CN[6]CH) +KWJ H12 H(CC) +KWJ H13 H(NC[6a]2) +KWJ H16 H(N[5a]C[5a]N[5a]) +KWJ H17 H(N[5a]C[5a,6a]N[5a]) +KWJ H14 H(C[6a]C[5a,6a]C[6a]) +KWJ H15 H(C[6a]C[6,6a]N[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KWJ C1 C2 TRIPLE n 1.177 0.0110 1.177 0.0110 -KWJ C3 C2 SINGLE n 1.466 0.0100 1.466 0.0100 -KWJ N7 C19 DOUBLE y 1.328 0.0100 1.328 0.0100 -KWJ C11 N7 SINGLE y 1.343 0.0119 1.343 0.0119 -KWJ C19 C20 SINGLE y 1.402 0.0200 1.402 0.0200 -KWJ C11 N4 SINGLE n 1.353 0.0130 1.353 0.0130 -KWJ C12 N4 SINGLE n 1.412 0.0100 1.412 0.0100 -KWJ N1 C3 SINGLE n 1.465 0.0100 1.465 0.0100 -KWJ C11 N3 DOUBLE y 1.343 0.0120 1.343 0.0120 -KWJ C12 C13 SINGLE y 1.395 0.0130 1.395 0.0130 -KWJ C14 C13 DOUBLE y 1.366 0.0100 1.366 0.0100 -KWJ C12 C18 DOUBLE y 1.390 0.0111 1.390 0.0111 -KWJ N1 C20 SINGLE n 1.414 0.0133 1.414 0.0133 -KWJ C10 C20 DOUBLE y 1.421 0.0200 1.421 0.0200 -KWJ C4 N1 SINGLE n 1.370 0.0100 1.370 0.0100 -KWJ C14 C15 SINGLE y 1.400 0.0100 1.400 0.0100 -KWJ C10 N3 SINGLE y 1.345 0.0100 1.345 0.0100 -KWJ C10 N2 SINGLE n 1.382 0.0200 1.382 0.0200 -KWJ C17 C18 SINGLE y 1.391 0.0100 1.391 0.0100 -KWJ C4 O1 DOUBLE n 1.225 0.0100 1.225 0.0100 -KWJ C4 C5 SINGLE n 1.513 0.0112 1.513 0.0112 -KWJ C15 C17 DOUBLE y 1.409 0.0100 1.409 0.0100 -KWJ C15 C16 SINGLE y 1.429 0.0113 1.429 0.0113 -KWJ N6 C17 SINGLE y 1.375 0.0109 1.375 0.0109 -KWJ C5 N2 SINGLE n 1.470 0.0142 1.470 0.0142 -KWJ C7 N2 SINGLE n 1.468 0.0133 1.468 0.0133 -KWJ C16 O2 DOUBLE n 1.228 0.0200 1.228 0.0200 -KWJ C16 N5 SINGLE y 1.354 0.0129 1.354 0.0129 -KWJ C5 C6 SINGLE n 1.517 0.0114 1.517 0.0114 -KWJ C7 C8 SINGLE n 1.466 0.0100 1.466 0.0100 -KWJ N5 N6 SINGLE y 1.373 0.0172 1.373 0.0172 -KWJ C8 C9 TRIPLE n 1.177 0.0110 1.177 0.0110 -KWJ C14 H1 SINGLE n 1.082 0.0130 0.942 0.0182 -KWJ C5 H2 SINGLE n 1.089 0.0100 0.991 0.0170 -KWJ C6 H3 SINGLE n 1.089 0.0100 0.973 0.0189 -KWJ C6 H4 SINGLE n 1.089 0.0100 0.973 0.0189 -KWJ C6 H5 SINGLE n 1.089 0.0100 0.973 0.0189 -KWJ C7 H6 SINGLE n 1.089 0.0100 0.981 0.0131 -KWJ C7 H7 SINGLE n 1.089 0.0100 0.981 0.0131 -KWJ C9 H8 SINGLE n 1.048 0.0100 0.950 0.0200 -KWJ C13 H9 SINGLE n 1.082 0.0130 0.941 0.0184 -KWJ C3 H10 SINGLE n 1.089 0.0100 0.970 0.0100 -KWJ C3 H11 SINGLE n 1.089 0.0100 0.970 0.0100 -KWJ C1 H12 SINGLE n 1.048 0.0100 0.950 0.0200 -KWJ N4 H13 SINGLE n 1.016 0.0100 0.874 0.0200 -KWJ N5 H16 SINGLE n 1.016 0.0100 0.898 0.0200 -KWJ N6 H17 SINGLE n 1.016 0.0100 0.892 0.0200 -KWJ C18 H14 SINGLE n 1.082 0.0130 0.934 0.0100 -KWJ C19 H15 SINGLE n 1.082 0.0130 0.939 0.0199 +KWJ C1 C2 TRIPLE n 1.176 0.0100 1.176 0.0100 +KWJ C3 C2 SINGLE n 1.465 0.0100 1.465 0.0100 +KWJ N7 C19 DOUBLE y 1.324 0.0117 1.324 0.0117 +KWJ C11 N7 SINGLE y 1.347 0.0117 1.347 0.0117 +KWJ C19 C20 SINGLE y 1.395 0.0140 1.395 0.0140 +KWJ C11 N4 SINGLE n 1.357 0.0123 1.357 0.0123 +KWJ C12 N4 SINGLE n 1.414 0.0100 1.414 0.0100 +KWJ N1 C3 SINGLE n 1.466 0.0100 1.466 0.0100 +KWJ C11 N3 DOUBLE y 1.341 0.0129 1.341 0.0129 +KWJ C12 C13 SINGLE y 1.407 0.0160 1.407 0.0160 +KWJ C14 C13 DOUBLE y 1.368 0.0106 1.368 0.0106 +KWJ C12 C18 DOUBLE y 1.378 0.0100 1.378 0.0100 +KWJ N1 C20 SINGLE n 1.422 0.0100 1.422 0.0100 +KWJ C10 C20 DOUBLE y 1.420 0.0200 1.420 0.0200 +KWJ C4 N1 SINGLE n 1.364 0.0100 1.364 0.0100 +KWJ C14 C15 SINGLE y 1.399 0.0100 1.399 0.0100 +KWJ C10 N3 SINGLE y 1.345 0.0142 1.345 0.0142 +KWJ C10 N2 SINGLE n 1.383 0.0200 1.383 0.0200 +KWJ C17 C18 SINGLE y 1.381 0.0147 1.381 0.0147 +KWJ C4 O1 DOUBLE n 1.221 0.0100 1.221 0.0100 +KWJ C4 C5 SINGLE n 1.511 0.0127 1.511 0.0127 +KWJ C15 C17 DOUBLE y 1.396 0.0100 1.396 0.0100 +KWJ C15 C16 SINGLE y 1.493 0.0127 1.493 0.0127 +KWJ N6 C17 SINGLE y 1.376 0.0108 1.376 0.0108 +KWJ C5 N2 SINGLE n 1.483 0.0148 1.483 0.0148 +KWJ C7 N2 SINGLE n 1.465 0.0140 1.465 0.0140 +KWJ C16 O2 DOUBLE n 1.215 0.0118 1.215 0.0118 +KWJ C16 N5 SINGLE y 1.370 0.0165 1.370 0.0165 +KWJ C5 C6 SINGLE n 1.527 0.0100 1.527 0.0100 +KWJ C7 C8 SINGLE n 1.462 0.0200 1.462 0.0200 +KWJ N5 N6 SINGLE y 1.375 0.0200 1.375 0.0200 +KWJ C8 C9 TRIPLE n 1.176 0.0100 1.176 0.0100 +KWJ C14 H1 SINGLE n 1.085 0.0150 0.943 0.0168 +KWJ C5 H2 SINGLE n 1.092 0.0100 0.994 0.0100 +KWJ C6 H3 SINGLE n 1.092 0.0100 0.972 0.0188 +KWJ C6 H4 SINGLE n 1.092 0.0100 0.972 0.0188 +KWJ C6 H5 SINGLE n 1.092 0.0100 0.972 0.0188 +KWJ C7 H6 SINGLE n 1.092 0.0100 0.980 0.0200 +KWJ C7 H7 SINGLE n 1.092 0.0100 0.980 0.0200 +KWJ C9 H8 SINGLE n 1.044 0.0220 0.953 0.0200 +KWJ C13 H9 SINGLE n 1.085 0.0150 0.941 0.0164 +KWJ C3 H10 SINGLE n 1.092 0.0100 0.975 0.0100 +KWJ C3 H11 SINGLE n 1.092 0.0100 0.975 0.0100 +KWJ C1 H12 SINGLE n 1.044 0.0220 0.953 0.0200 +KWJ N4 H13 SINGLE n 1.013 0.0120 0.876 0.0200 +KWJ N5 H16 SINGLE n 1.013 0.0120 0.910 0.0200 +KWJ N6 H17 SINGLE n 1.013 0.0120 0.881 0.0200 +KWJ C18 H14 SINGLE n 1.085 0.0150 0.933 0.0100 +KWJ C19 H15 SINGLE n 1.085 0.0150 0.946 0.0182 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -133,87 +185,88 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KWJ N1 C4 O1 121.769 1.50 -KWJ N1 C4 C5 117.242 1.63 -KWJ O1 C4 C5 120.978 2.03 -KWJ C13 C14 C15 119.173 1.50 -KWJ C13 C14 H1 120.488 1.50 -KWJ C15 C14 H1 120.339 1.50 -KWJ C4 C5 N2 111.615 2.21 -KWJ C4 C5 C6 111.001 1.50 -KWJ C4 C5 H2 107.251 2.05 -KWJ N2 C5 C6 110.271 2.01 -KWJ N2 C5 H2 107.027 1.50 -KWJ C6 C5 H2 107.754 1.50 -KWJ C5 C6 H3 109.652 1.50 -KWJ C5 C6 H4 109.652 1.50 -KWJ C5 C6 H5 109.652 1.50 -KWJ H3 C6 H4 109.356 1.50 -KWJ H3 C6 H5 109.356 1.50 -KWJ H4 C6 H5 109.356 1.50 -KWJ N7 C11 N4 117.522 2.95 -KWJ N7 C11 N3 125.271 1.50 -KWJ N4 C11 N3 117.207 2.85 -KWJ N2 C7 C8 112.965 1.86 -KWJ N2 C7 H6 109.204 1.50 -KWJ N2 C7 H7 109.204 1.50 -KWJ C8 C7 H6 108.990 1.50 -KWJ C8 C7 H7 108.990 1.50 -KWJ H6 C7 H7 107.179 1.50 -KWJ C7 C8 C9 178.633 1.50 -KWJ C8 C9 H8 179.497 1.50 -KWJ C20 C10 N3 121.319 1.74 -KWJ C20 C10 N2 120.685 1.50 -KWJ N3 C10 N2 117.996 1.73 -KWJ N4 C12 C13 119.052 2.70 -KWJ N4 C12 C18 118.905 2.92 -KWJ C13 C12 C18 122.043 2.27 -KWJ C12 C13 C14 120.623 1.50 -KWJ C12 C13 H9 119.847 1.50 -KWJ C14 C13 H9 119.530 1.50 -KWJ C3 N1 C20 119.179 1.56 -KWJ C3 N1 C4 118.681 1.66 -KWJ C20 N1 C4 122.140 1.51 -KWJ C10 N2 C5 120.567 3.00 -KWJ C10 N2 C7 121.191 1.56 -KWJ C5 N2 C7 118.242 1.78 -KWJ C2 C3 N1 112.965 1.86 -KWJ C2 C3 H10 108.990 1.50 -KWJ C2 C3 H11 108.990 1.50 -KWJ N1 C3 H10 108.601 1.50 -KWJ N1 C3 H11 108.601 1.50 -KWJ H10 C3 H11 107.179 1.50 -KWJ C11 N3 C10 117.457 1.50 -KWJ C2 C1 H12 179.497 1.50 -KWJ C1 C2 C3 178.633 1.50 -KWJ C11 N4 C12 129.169 2.21 -KWJ C11 N4 H13 114.658 1.60 -KWJ C12 N4 H13 116.173 2.39 -KWJ C14 C15 C17 119.485 1.50 -KWJ C14 C15 C16 132.832 1.50 -KWJ C17 C15 C16 107.683 1.50 -KWJ C15 C16 O2 128.321 1.50 -KWJ C15 C16 N5 107.535 1.50 -KWJ O2 C16 N5 124.144 1.89 -KWJ C16 N5 N6 108.763 1.50 -KWJ C16 N5 H16 126.852 1.84 -KWJ N6 N5 H16 124.385 2.83 -KWJ C17 N6 N5 107.998 3.00 -KWJ C17 N6 H17 127.487 1.82 -KWJ N5 N6 H17 124.516 2.83 -KWJ C18 C17 C15 121.830 1.50 -KWJ C18 C17 N6 130.148 1.50 -KWJ C15 C17 N6 108.022 1.50 -KWJ C12 C18 C17 116.846 1.50 -KWJ C12 C18 H14 121.580 1.50 -KWJ C17 C18 H14 121.574 1.50 -KWJ C19 N7 C11 117.282 1.50 -KWJ N7 C19 C20 121.737 1.50 -KWJ N7 C19 H15 119.194 1.50 -KWJ C20 C19 H15 119.070 1.50 -KWJ C19 C20 N1 122.308 1.55 -KWJ C19 C20 C10 116.935 1.50 -KWJ N1 C20 C10 120.757 1.50 +KWJ N1 C4 O1 121.317 1.50 +KWJ N1 C4 C5 116.482 3.00 +KWJ O1 C4 C5 122.201 1.70 +KWJ C13 C14 C15 118.787 1.50 +KWJ C13 C14 H1 120.698 1.50 +KWJ C15 C14 H1 120.515 1.50 +KWJ C4 C5 N2 112.897 3.00 +KWJ C4 C5 C6 111.156 1.50 +KWJ C4 C5 H2 108.460 1.50 +KWJ N2 C5 C6 112.026 3.00 +KWJ N2 C5 H2 107.341 1.50 +KWJ C6 C5 H2 107.897 1.50 +KWJ C5 C6 H3 109.570 1.50 +KWJ C5 C6 H4 109.570 1.50 +KWJ C5 C6 H5 109.570 1.50 +KWJ H3 C6 H4 109.376 1.50 +KWJ H3 C6 H5 109.376 1.50 +KWJ H4 C6 H5 109.376 1.50 +KWJ N7 C11 N4 117.774 3.00 +KWJ N7 C11 N3 124.562 1.59 +KWJ N4 C11 N3 117.665 3.00 +KWJ N2 C7 C8 112.780 2.10 +KWJ N2 C7 H6 109.169 1.50 +KWJ N2 C7 H7 109.169 1.50 +KWJ C8 C7 H6 109.064 1.50 +KWJ C8 C7 H7 109.064 1.50 +KWJ H6 C7 H7 107.887 1.50 +KWJ C7 C8 C9 180.000 3.00 +KWJ C8 C9 H8 180.000 3.00 +KWJ C20 C10 N3 121.645 3.00 +KWJ C20 C10 N2 120.683 2.18 +KWJ N3 C10 N2 117.672 1.50 +KWJ N4 C12 C13 119.056 3.00 +KWJ N4 C12 C18 118.937 3.00 +KWJ C13 C12 C18 122.008 3.00 +KWJ C12 C13 C14 120.202 1.50 +KWJ C12 C13 H9 119.869 1.50 +KWJ C14 C13 H9 119.928 1.50 +KWJ C3 N1 C20 119.580 1.50 +KWJ C3 N1 C4 118.153 1.50 +KWJ C20 N1 C4 122.253 2.20 +KWJ C10 N2 C5 120.308 3.00 +KWJ C10 N2 C7 121.133 2.85 +KWJ C5 N2 C7 118.559 3.00 +KWJ C2 C3 N1 112.905 1.50 +KWJ C2 C3 H10 109.064 1.50 +KWJ C2 C3 H11 109.064 1.50 +KWJ N1 C3 H10 108.911 1.50 +KWJ N1 C3 H11 108.911 1.50 +KWJ H10 C3 H11 107.887 1.50 +KWJ C11 N3 C10 117.910 1.50 +KWJ C2 C1 H12 180.000 3.00 +KWJ C1 C2 C3 180.000 3.00 +KWJ C11 N4 C12 128.996 3.00 +KWJ C11 N4 H13 114.750 3.00 +KWJ C12 N4 H13 116.254 3.00 +KWJ C14 C15 C17 120.844 1.50 +KWJ C14 C15 C16 132.041 3.00 +KWJ C17 C15 C16 107.115 1.50 +KWJ C15 C16 O2 127.955 2.44 +KWJ C15 C16 N5 106.839 1.50 +KWJ O2 C16 N5 125.206 3.00 +KWJ C16 N5 N6 108.357 1.50 +KWJ C16 N5 H16 127.814 3.00 +KWJ N6 N5 H16 123.829 3.00 +KWJ C17 N6 N5 108.466 3.00 +KWJ C17 N6 H17 124.418 3.00 +KWJ N5 N6 H17 127.116 3.00 +KWJ C18 C17 C15 121.610 1.50 +KWJ C18 C17 N6 129.166 1.50 +KWJ C15 C17 N6 109.224 1.50 +KWJ C12 C18 C17 116.548 1.50 +KWJ C12 C18 H14 121.532 1.50 +KWJ C17 C18 H14 121.920 1.50 +KWJ C19 N7 C11 116.311 1.50 +KWJ N7 C19 C20 122.039 1.50 +KWJ N7 C19 H15 118.167 1.50 +KWJ C20 C19 H15 119.794 3.00 +KWJ C19 C20 N1 122.100 2.38 +KWJ C19 C20 C10 117.534 1.50 +KWJ N1 C20 C10 120.365 2.18 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -224,36 +277,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KWJ sp2_sp2_4 O1 C4 N1 C3 0.000 5.0 2 -KWJ sp2_sp3_17 O1 C4 C5 C6 -60.000 10.0 6 -KWJ sp2_sp3_8 C20 N1 C3 C2 -90.000 10.0 6 -KWJ sp2_sp2_8 C19 C20 N1 C3 0.000 5.0 2 -KWJ sp3_sp3_1 C1 C2 C3 N1 180.000 10.0 3 -KWJ other_tor_1 H12 C1 C2 C3 180.000 10.0 1 -KWJ const_56 C14 C15 C16 O2 0.000 10.0 2 -KWJ const_31 C14 C15 C17 C18 0.000 10.0 2 -KWJ const_15 C12 C13 C14 C15 0.000 10.0 2 -KWJ const_49 C13 C14 C15 C17 0.000 10.0 2 -KWJ const_45 O2 C16 N5 N6 180.000 10.0 2 -KWJ const_39 C16 N5 N6 C17 0.000 10.0 2 -KWJ const_37 C18 C17 N6 N5 180.000 10.0 2 -KWJ const_27 C15 C17 C18 C12 0.000 10.0 2 -KWJ const_sp2_sp2_3 C20 C19 N7 C11 0.000 5.0 2 -KWJ const_sp2_sp2_6 N7 C19 C20 N1 180.000 5.0 2 -KWJ sp2_sp3_5 C7 N2 C5 C6 -60.000 10.0 6 -KWJ sp3_sp3_4 C4 C5 C6 H3 180.000 10.0 3 -KWJ const_48 N4 C11 N3 C10 180.000 10.0 2 -KWJ sp2_sp2_13 N7 C11 N4 C12 180.000 5.0 2 -KWJ const_sp2_sp2_2 N4 C11 N7 C19 180.000 5.0 2 -KWJ sp2_sp3_20 C10 N2 C7 C8 -90.000 10.0 6 -KWJ sp3_sp3_13 C9 C8 C7 N2 180.000 10.0 3 -KWJ other_tor_2 C7 C8 C9 H8 180.000 10.0 1 -KWJ sp2_sp2_10 C20 C10 N2 C7 180.000 5.0 2 -KWJ const_13 C20 C10 N3 C11 0.000 10.0 2 -KWJ const_sp2_sp2_9 N3 C10 C20 C19 0.000 5.0 2 -KWJ const_21 N4 C12 C13 C14 180.000 10.0 2 -KWJ sp2_sp2_17 C13 C12 N4 C11 180.000 5.0 2 -KWJ const_25 N4 C12 C18 C17 180.000 10.0 2 +KWJ sp2_sp2_1 O1 C4 N1 C3 0.000 5.0 1 +KWJ sp2_sp3_1 O1 C4 C5 C6 -60.000 20.0 6 +KWJ sp2_sp3_2 C20 N1 C3 C2 -90.000 20.0 6 +KWJ sp2_sp2_2 C19 C20 N1 C3 0.000 5.0 1 +KWJ const_0 C14 C15 C16 O2 0.000 0.0 1 +KWJ const_1 C14 C15 C17 C18 0.000 0.0 1 +KWJ const_2 C12 C13 C14 C15 0.000 0.0 1 +KWJ const_3 C13 C14 C15 C17 0.000 0.0 1 +KWJ const_4 O2 C16 N5 N6 180.000 0.0 1 +KWJ const_5 C16 N5 N6 C17 0.000 0.0 1 +KWJ const_6 C18 C17 N6 N5 180.000 0.0 1 +KWJ const_7 C15 C17 C18 C12 0.000 0.0 1 +KWJ const_8 C20 C19 N7 C11 0.000 0.0 1 +KWJ const_9 N7 C19 C20 N1 180.000 0.0 1 +KWJ sp2_sp3_3 C7 N2 C5 C6 -60.000 20.0 6 +KWJ sp3_sp3_1 C4 C5 C6 H3 180.000 10.0 3 +KWJ const_10 N4 C11 N3 C10 180.000 0.0 1 +KWJ sp2_sp2_3 N7 C11 N4 C12 180.000 5.0 2 +KWJ const_11 N4 C11 N7 C19 180.000 0.0 1 +KWJ sp2_sp3_4 C10 N2 C7 C8 -90.000 20.0 6 +KWJ sp2_sp2_4 C20 C10 N2 C7 180.000 5.0 1 +KWJ const_12 C20 C10 N3 C11 0.000 0.0 1 +KWJ const_13 N3 C10 C20 C19 0.000 0.0 1 +KWJ const_14 N4 C12 C13 C14 180.000 0.0 1 +KWJ sp2_sp2_5 C13 C12 N4 C11 180.000 5.0 2 +KWJ const_15 N4 C12 C18 C17 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -262,73 +312,111 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -KWJ chir_1 C5 N2 C4 C6 negative +KWJ chir_1 C5 N2 C4 C6 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -KWJ plan-1 C12 0.020 -KWJ plan-1 C13 0.020 -KWJ plan-1 C14 0.020 -KWJ plan-1 C15 0.020 -KWJ plan-1 C16 0.020 -KWJ plan-1 C17 0.020 -KWJ plan-1 C18 0.020 -KWJ plan-1 H1 0.020 -KWJ plan-1 H14 0.020 -KWJ plan-1 H16 0.020 -KWJ plan-1 H17 0.020 -KWJ plan-1 H9 0.020 -KWJ plan-1 N4 0.020 -KWJ plan-1 N5 0.020 -KWJ plan-1 N6 0.020 -KWJ plan-1 O2 0.020 -KWJ plan-2 C10 0.020 -KWJ plan-2 C11 0.020 -KWJ plan-2 C19 0.020 -KWJ plan-2 C20 0.020 -KWJ plan-2 H15 0.020 -KWJ plan-2 N1 0.020 -KWJ plan-2 N2 0.020 -KWJ plan-2 N3 0.020 -KWJ plan-2 N4 0.020 -KWJ plan-2 N7 0.020 -KWJ plan-3 C4 0.020 -KWJ plan-3 C5 0.020 -KWJ plan-3 N1 0.020 -KWJ plan-3 O1 0.020 -KWJ plan-4 C20 0.020 -KWJ plan-4 C3 0.020 -KWJ plan-4 C4 0.020 -KWJ plan-4 N1 0.020 -KWJ plan-5 C10 0.020 -KWJ plan-5 C5 0.020 -KWJ plan-5 C7 0.020 -KWJ plan-5 N2 0.020 -KWJ plan-6 C11 0.020 -KWJ plan-6 C12 0.020 -KWJ plan-6 H13 0.020 -KWJ plan-6 N4 0.020 +KWJ plan-1 C12 0.020 +KWJ plan-1 C13 0.020 +KWJ plan-1 C14 0.020 +KWJ plan-1 C15 0.020 +KWJ plan-1 C16 0.020 +KWJ plan-1 C17 0.020 +KWJ plan-1 C18 0.020 +KWJ plan-1 H1 0.020 +KWJ plan-1 H14 0.020 +KWJ plan-1 H9 0.020 +KWJ plan-1 N4 0.020 +KWJ plan-1 N6 0.020 +KWJ plan-2 C10 0.020 +KWJ plan-2 C11 0.020 +KWJ plan-2 C19 0.020 +KWJ plan-2 C20 0.020 +KWJ plan-2 H15 0.020 +KWJ plan-2 N1 0.020 +KWJ plan-2 N2 0.020 +KWJ plan-2 N3 0.020 +KWJ plan-2 N4 0.020 +KWJ plan-2 N7 0.020 +KWJ plan-3 C14 0.020 +KWJ plan-3 C15 0.020 +KWJ plan-3 C16 0.020 +KWJ plan-3 C17 0.020 +KWJ plan-3 C18 0.020 +KWJ plan-3 H16 0.020 +KWJ plan-3 H17 0.020 +KWJ plan-3 N5 0.020 +KWJ plan-3 N6 0.020 +KWJ plan-3 O2 0.020 +KWJ plan-4 C4 0.020 +KWJ plan-4 C5 0.020 +KWJ plan-4 N1 0.020 +KWJ plan-4 O1 0.020 +KWJ plan-5 C20 0.020 +KWJ plan-5 C3 0.020 +KWJ plan-5 C4 0.020 +KWJ plan-5 N1 0.020 +KWJ plan-6 C10 0.020 +KWJ plan-6 C5 0.020 +KWJ plan-6 C7 0.020 +KWJ plan-6 N2 0.020 +KWJ plan-7 C11 0.020 +KWJ plan-7 C12 0.020 +KWJ plan-7 H13 0.020 +KWJ plan-7 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KWJ ring-1 C4 NO +KWJ ring-1 C5 NO +KWJ ring-1 C10 NO +KWJ ring-1 N1 NO +KWJ ring-1 N2 NO +KWJ ring-1 C20 NO +KWJ ring-2 C14 YES +KWJ ring-2 C12 YES +KWJ ring-2 C13 YES +KWJ ring-2 C15 YES +KWJ ring-2 C17 YES +KWJ ring-2 C18 YES +KWJ ring-3 C11 YES +KWJ ring-3 C10 YES +KWJ ring-3 N3 YES +KWJ ring-3 N7 YES +KWJ ring-3 C19 YES +KWJ ring-3 C20 YES +KWJ ring-4 C15 YES +KWJ ring-4 C16 YES +KWJ ring-4 N5 YES +KWJ ring-4 N6 YES +KWJ ring-4 C17 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -KWJ SMILES ACDLabs 12.01 C4(=O)C(C)N(CC#C)c3nc(Nc1cc2c(cc1)C(=O)NN2)ncc3N4CC#C -KWJ InChI InChI 1.03 InChI=1S/C20H17N7O2/c1-4-8-26-12(3)19(29)27(9-5-2)16-11-21-20(23-17(16)26)22-13-6-7-14-15(10-13)24-25-18(14)28/h1-2,6-7,10-12H,8-9H2,3H3,(H,21,22,23)(H2,24,25,28)/t12-/m1/s1 -KWJ InChIKey InChI 1.03 GDTXGHSGLKEJJP-GFCCVEGCSA-N -KWJ SMILES_CANONICAL CACTVS 3.385 C[C@H]1N(CC#C)c2nc(Nc3ccc4C(=O)NNc4c3)ncc2N(CC#C)C1=O -KWJ SMILES CACTVS 3.385 C[CH]1N(CC#C)c2nc(Nc3ccc4C(=O)NNc4c3)ncc2N(CC#C)C1=O -KWJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C[C@@H]1C(=O)N(c2cnc(nc2N1CC#C)Nc3ccc4c(c3)NNC4=O)CC#C -KWJ SMILES "OpenEye OEToolkits" 2.0.6 CC1C(=O)N(c2cnc(nc2N1CC#C)Nc3ccc4c(c3)NNC4=O)CC#C +KWJ SMILES ACDLabs 12.01 "C4(=O)C(C)N(CC#C)c3nc(Nc1cc2c(cc1)C(=O)NN2)ncc3N4CC#C" +KWJ InChI InChI 1.03 "InChI=1S/C20H17N7O2/c1-4-8-26-12(3)19(29)27(9-5-2)16-11-21-20(23-17(16)26)22-13-6-7-14-15(10-13)24-25-18(14)28/h1-2,6-7,10-12H,8-9H2,3H3,(H,21,22,23)(H2,24,25,28)/t12-/m1/s1" +KWJ InChIKey InChI 1.03 GDTXGHSGLKEJJP-GFCCVEGCSA-N +KWJ SMILES_CANONICAL CACTVS 3.385 "C[C@H]1N(CC#C)c2nc(Nc3ccc4C(=O)NNc4c3)ncc2N(CC#C)C1=O" +KWJ SMILES CACTVS 3.385 "C[CH]1N(CC#C)c2nc(Nc3ccc4C(=O)NNc4c3)ncc2N(CC#C)C1=O" +KWJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1C(=O)N(c2cnc(nc2N1CC#C)Nc3ccc4c(c3)NNC4=O)CC#C" +KWJ SMILES "OpenEye OEToolkits" 2.0.6 "CC1C(=O)N(c2cnc(nc2N1CC#C)Nc3ccc4c(c3)NNC4=O)CC#C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KWJ acedrg 243 "dictionary generator" -KWJ acedrg_database 11 "data source" -KWJ rdkit 2017.03.2 "Chemoinformatics tool" -KWJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KWJ acedrg 326 "dictionary generator" +KWJ acedrg_database 12 "data source" +KWJ rdkit 2023.03.3 "Chemoinformatics tool" +KWJ servalcat 0.4.120 'optimization tool' diff --git a/k/KWZ.cif b/k/KWZ.cif index cba66ba16..0fcea6fe3 100644 --- a/k/KWZ.cif +++ b/k/KWZ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,127 +7,182 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -KWZ KWZ 4-(3-piperidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile NON-POLYMER 48 27 . -# +KWZ KWZ "4-(3-piperidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile" NON-POLYMER 48 27 . + data_comp_KWZ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KWZ N1 N NRD6 0 11.317 -16.467 4.234 -KWZ C2 C CR6 0 12.560 -16.814 3.832 -KWZ C3 C CR16 0 13.123 -16.234 2.699 -KWZ C4 C CR6 0 12.369 -15.286 2.015 -KWZ N5 N NRD6 0 11.133 -14.951 2.428 -KWZ C6 C CR6 0 10.650 -15.547 3.525 -KWZ C7 C CR6 0 13.269 -17.842 4.644 -KWZ C8 C CH2 0 12.869 -14.607 0.776 -KWZ C9 C CH2 0 12.361 -15.237 -0.516 -KWZ C10 C CH2 0 12.896 -16.650 -0.738 -KWZ N11 N NT 0 12.505 -17.241 -2.031 -KWZ C12 C CR16 0 13.098 -17.914 6.029 -KWZ C13 C CR6 0 13.746 -18.876 6.803 -KWZ C14 C CR16 0 14.596 -19.785 6.174 -KWZ C15 C CR16 0 14.776 -19.728 4.800 -KWZ C16 C CR16 0 14.119 -18.770 4.042 -KWZ C17 C CT 0 13.540 -18.920 8.287 -KWZ F18 F F 0 12.317 -18.549 8.657 -KWZ F19 F F 0 13.714 -20.132 8.808 -KWZ F20 F F 0 14.375 -18.120 8.942 -KWZ C21 C CH2 0 11.132 -17.766 -1.987 -KWZ C22 C CH2 0 10.697 -18.291 -3.342 -KWZ C23 C CH2 0 11.646 -19.364 -3.841 -KWZ C24 C CH2 0 13.077 -18.861 -3.807 -KWZ C25 C CH2 0 13.435 -18.305 -2.440 -KWZ C26 C CSP 0 9.329 -15.180 3.966 -KWZ N27 N NSP 0 8.265 -14.896 4.297 -KWZ H3 H H 0 13.985 -16.469 2.401 -KWZ H8 H H 0 13.850 -14.630 0.773 -KWZ H8A H H 0 12.596 -13.665 0.795 -KWZ H9 H H 0 12.629 -14.666 -1.275 -KWZ H9A H H 0 11.375 -15.263 -0.488 -KWZ H10 H H 0 12.579 -17.233 -0.021 -KWZ H10A H H 0 13.872 -16.625 -0.683 -KWZ H12 H H 0 12.525 -17.293 6.449 -KWZ H14 H H 0 15.050 -20.444 6.674 -KWZ H15 H H 0 15.349 -20.348 4.376 -KWZ H16 H H 0 14.253 -18.746 3.110 -KWZ H21 H H 0 11.083 -18.485 -1.332 -KWZ H21A H H 0 10.523 -17.061 -1.706 -KWZ H22 H H 0 10.672 -17.552 -3.984 -KWZ H22A H H 0 9.793 -18.663 -3.271 -KWZ H23 H H 0 11.407 -19.613 -4.759 -KWZ H23A H H 0 11.565 -20.163 -3.278 -KWZ H24 H H 0 13.192 -18.160 -4.482 -KWZ H24A H H 0 13.686 -19.597 -4.028 -KWZ H25 H H 0 13.411 -19.022 -1.783 -KWZ H25A H H 0 14.340 -17.951 -2.467 +KWZ N1 N1 N N20 0 11.415 -16.326 4.371 +KWZ C2 C2 C CR6 0 12.600 -16.755 3.889 +KWZ C3 C3 C CR16 0 13.103 -16.198 2.715 +KWZ C4 C4 C CR6 0 12.339 -15.255 2.051 +KWZ N5 N5 N N20 0 11.152 -14.860 2.537 +KWZ C6 C6 C CR6 0 10.741 -15.414 3.672 +KWZ C7 C7 C CR6 0 13.337 -17.776 4.704 +KWZ C8 C8 C CH2 0 12.785 -14.617 0.762 +KWZ C9 C9 C CH2 0 12.250 -15.260 -0.521 +KWZ C10 C10 C CH2 0 12.813 -16.661 -0.797 +KWZ N11 N11 N N30 0 12.385 -17.287 -2.105 +KWZ C12 C12 C CR16 0 12.993 -17.996 6.022 +KWZ C13 C13 C CR6 0 13.638 -18.951 6.804 +KWZ C14 C14 C CR16 0 14.643 -19.729 6.245 +KWZ C15 C15 C CR16 0 14.980 -19.546 4.920 +KWZ C16 C16 C CR16 0 14.327 -18.591 4.156 +KWZ C17 C17 C CT 0 13.265 -19.135 8.245 +KWZ F18 F18 F F 0 12.055 -18.699 8.566 +KWZ F19 F19 F F 0 13.254 -20.401 8.631 +KWZ F20 F20 F F 0 14.095 -18.521 9.068 +KWZ C21 C21 C CH2 0 11.049 -17.963 -2.014 +KWZ C22 C22 C CH2 0 10.611 -18.542 -3.358 +KWZ C23 C23 C CH2 0 11.669 -19.467 -3.950 +KWZ C24 C24 C CH2 0 13.032 -18.784 -4.011 +KWZ C25 C25 C CH2 0 13.437 -18.196 -2.661 +KWZ C26 C26 C CSP 0 9.459 -14.985 4.197 +KWZ N27 N27 N NSP 0 8.451 -14.649 4.609 +KWZ H3 H3 H H 0 13.930 -16.467 2.356 +KWZ H8 H8 H H 0 13.764 -14.613 0.727 +KWZ H8A H8A H H 0 12.515 -13.676 0.768 +KWZ H9 H9 H H 0 12.468 -14.673 -1.278 +KWZ H9A H9A H H 0 11.272 -15.314 -0.457 +KWZ H10 H10 H H 0 12.552 -17.255 -0.065 +KWZ H10A H10A H H 0 13.791 -16.603 -0.782 +KWZ H12 H12 H H 0 12.324 -17.462 6.413 +KWZ H14 H14 H H 0 15.089 -20.383 6.761 +KWZ H15 H15 H H 0 15.659 -20.075 4.530 +KWZ H16 H16 H H 0 14.576 -18.484 3.256 +KWZ H21 H21 H H 0 10.381 -17.320 -1.717 +KWZ H21A H21A H H 0 11.091 -18.679 -1.352 +KWZ H22 H22 H H 0 10.432 -17.807 -3.983 +KWZ H22A H22A H H 0 9.776 -19.042 -3.236 +KWZ H23 H23 H H 0 11.399 -19.731 -4.853 +KWZ H23A H23A H H 0 11.735 -20.279 -3.407 +KWZ H24 H24 H H 0 13.009 -18.068 -4.682 +KWZ H24A H24A H H 0 13.708 -19.436 -4.293 +KWZ H25 H25 H H 0 13.607 -18.923 -2.031 +KWZ H25A H25A H H 0 14.267 -17.697 -2.774 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KWZ N1 N[6a](C[6a]C[6a]2)(C[6a]N[6a]C){1|H<1>,3|C<3>} +KWZ C2 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|C<2>,1|C<4>,1|N<2>,2|C<3>,2|H<1>} +KWZ C3 C[6a](C[6a]C[6a]N[6a])(C[6a]N[6a]C)(H){3|C<3>} +KWZ C4 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<2>,1|C<3>,1|N<2>} +KWZ N5 N[6a](C[6a]C[6a]C)(C[6a]N[6a]C){1|C<3>,1|H<1>} +KWZ C6 C[6a](N[6a]C[6a])2(CN){1|C<4>,2|C<3>} +KWZ C7 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>} +KWZ C8 C(C[6a]C[6a]N[6a])(CCHH)(H)2 +KWZ C9 C(CC[6a]HH)(CN[6]HH)(H)2 +KWZ C10 C(N[6]C[6]2)(CCHH)(H)2 +KWZ N11 N[6](C[6]C[6]HH)2(CCHH){1|C<4>,4|H<1>} +KWZ C12 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|H<1>} +KWZ C13 C[6a](C[6a]C[6a]H)2(CF3){1|H<1>,2|C<3>} +KWZ C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +KWZ C15 C[6a](C[6a]C[6a]H)2(H){1|C<4>,2|C<3>} +KWZ C16 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +KWZ C17 C(C[6a]C[6a]2)(F)3 +KWZ F18 F(CC[6a]FF) +KWZ F19 F(CC[6a]FF) +KWZ F20 F(CC[6a]FF) +KWZ C21 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +KWZ C22 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +KWZ C23 C[6](C[6]C[6]HH)2(H)2{1|N<3>,4|H<1>} +KWZ C24 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +KWZ C25 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +KWZ C26 C(C[6a]N[6a]2)(N) +KWZ N27 N(CC[6a]) +KWZ H3 H(C[6a]C[6a]2) +KWZ H8 H(CC[6a]CH) +KWZ H8A H(CC[6a]CH) +KWZ H9 H(CCCH) +KWZ H9A H(CCCH) +KWZ H10 H(CN[6]CH) +KWZ H10A H(CN[6]CH) +KWZ H12 H(C[6a]C[6a]2) +KWZ H14 H(C[6a]C[6a]2) +KWZ H15 H(C[6a]C[6a]2) +KWZ H16 H(C[6a]C[6a]2) +KWZ H21 H(C[6]C[6]N[6]H) +KWZ H21A H(C[6]C[6]N[6]H) +KWZ H22 H(C[6]C[6]2H) +KWZ H22A H(C[6]C[6]2H) +KWZ H23 H(C[6]C[6]2H) +KWZ H23A H(C[6]C[6]2H) +KWZ H24 H(C[6]C[6]2H) +KWZ H24A H(C[6]C[6]2H) +KWZ H25 H(C[6]C[6]N[6]H) +KWZ H25A H(C[6]C[6]N[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KWZ N1 C2 DOUBLE y 1.345 0.0105 1.345 0.0105 -KWZ N1 C6 SINGLE y 1.331 0.0124 1.331 0.0124 -KWZ C2 C3 SINGLE y 1.388 0.0100 1.388 0.0100 -KWZ C2 C7 SINGLE n 1.486 0.0100 1.486 0.0100 -KWZ C3 C4 DOUBLE y 1.389 0.0100 1.389 0.0100 -KWZ C4 N5 SINGLE y 1.341 0.0107 1.341 0.0107 -KWZ C4 C8 SINGLE n 1.499 0.0116 1.499 0.0116 -KWZ N5 C6 DOUBLE y 1.331 0.0124 1.331 0.0124 -KWZ C6 C26 SINGLE n 1.440 0.0102 1.440 0.0102 -KWZ C7 C12 DOUBLE y 1.392 0.0100 1.392 0.0100 -KWZ C7 C16 SINGLE y 1.391 0.0100 1.391 0.0100 -KWZ C8 C9 SINGLE n 1.520 0.0200 1.520 0.0200 -KWZ C9 C10 SINGLE n 1.525 0.0123 1.525 0.0123 -KWZ C10 N11 SINGLE n 1.470 0.0100 1.470 0.0100 -KWZ N11 C21 SINGLE n 1.462 0.0143 1.462 0.0143 -KWZ N11 C25 SINGLE n 1.462 0.0143 1.462 0.0143 -KWZ C12 C13 SINGLE y 1.388 0.0100 1.388 0.0100 -KWZ C13 C14 DOUBLE y 1.388 0.0100 1.388 0.0100 -KWZ C13 C17 SINGLE n 1.494 0.0100 1.494 0.0100 -KWZ C14 C15 SINGLE y 1.383 0.0105 1.383 0.0105 -KWZ C15 C16 DOUBLE y 1.384 0.0100 1.384 0.0100 -KWZ C17 F18 SINGLE n 1.329 0.0183 1.329 0.0183 -KWZ C17 F19 SINGLE n 1.329 0.0183 1.329 0.0183 -KWZ C17 F20 SINGLE n 1.329 0.0183 1.329 0.0183 -KWZ C21 C22 SINGLE n 1.513 0.0163 1.513 0.0163 -KWZ C22 C23 SINGLE n 1.515 0.0113 1.515 0.0113 -KWZ C23 C24 SINGLE n 1.515 0.0113 1.515 0.0113 -KWZ C24 C25 SINGLE n 1.513 0.0163 1.513 0.0163 -KWZ C26 N27 TRIPLE n 1.149 0.0200 1.149 0.0200 -KWZ C3 H3 SINGLE n 1.082 0.0130 0.942 0.0177 -KWZ C8 H8 SINGLE n 1.089 0.0100 0.981 0.0150 -KWZ C8 H8A SINGLE n 1.089 0.0100 0.981 0.0150 -KWZ C9 H9 SINGLE n 1.089 0.0100 0.987 0.0100 -KWZ C9 H9A SINGLE n 1.089 0.0100 0.987 0.0100 -KWZ C10 H10 SINGLE n 1.089 0.0100 0.977 0.0152 -KWZ C10 H10A SINGLE n 1.089 0.0100 0.977 0.0152 -KWZ C12 H12 SINGLE n 1.082 0.0130 0.944 0.0200 -KWZ C14 H14 SINGLE n 1.082 0.0130 0.944 0.0174 -KWZ C15 H15 SINGLE n 1.082 0.0130 0.945 0.0184 -KWZ C16 H16 SINGLE n 1.082 0.0130 0.942 0.0186 -KWZ C21 H21 SINGLE n 1.089 0.0100 0.973 0.0129 -KWZ C21 H21A SINGLE n 1.089 0.0100 0.973 0.0129 -KWZ C22 H22 SINGLE n 1.089 0.0100 0.980 0.0120 -KWZ C22 H22A SINGLE n 1.089 0.0100 0.980 0.0120 -KWZ C23 H23 SINGLE n 1.089 0.0100 0.981 0.0121 -KWZ C23 H23A SINGLE n 1.089 0.0100 0.981 0.0121 -KWZ C24 H24 SINGLE n 1.089 0.0100 0.980 0.0120 -KWZ C24 H24A SINGLE n 1.089 0.0100 0.980 0.0120 -KWZ C25 H25 SINGLE n 1.089 0.0100 0.973 0.0129 -KWZ C25 H25A SINGLE n 1.089 0.0100 0.973 0.0129 +KWZ N1 C2 DOUBLE y 1.345 0.0120 1.345 0.0120 +KWZ N1 C6 SINGLE y 1.332 0.0200 1.332 0.0200 +KWZ C2 C3 SINGLE y 1.389 0.0100 1.389 0.0100 +KWZ C2 C7 SINGLE n 1.486 0.0100 1.486 0.0100 +KWZ C3 C4 DOUBLE y 1.381 0.0138 1.381 0.0138 +KWZ C4 N5 SINGLE y 1.343 0.0111 1.343 0.0111 +KWZ C4 C8 SINGLE n 1.502 0.0109 1.502 0.0109 +KWZ N5 C6 DOUBLE y 1.332 0.0200 1.332 0.0200 +KWZ C6 C26 SINGLE n 1.450 0.0200 1.450 0.0200 +KWZ C7 C12 DOUBLE y 1.358 0.0200 1.358 0.0200 +KWZ C7 C16 SINGLE y 1.388 0.0100 1.388 0.0100 +KWZ C8 C9 SINGLE n 1.527 0.0100 1.527 0.0100 +KWZ C9 C10 SINGLE n 1.523 0.0144 1.523 0.0144 +KWZ C10 N11 SINGLE n 1.472 0.0176 1.472 0.0176 +KWZ N11 C21 SINGLE n 1.468 0.0148 1.468 0.0148 +KWZ N11 C25 SINGLE n 1.468 0.0148 1.468 0.0148 +KWZ C12 C13 SINGLE y 1.390 0.0100 1.390 0.0100 +KWZ C13 C14 DOUBLE y 1.389 0.0100 1.389 0.0100 +KWZ C13 C17 SINGLE n 1.491 0.0130 1.491 0.0130 +KWZ C14 C15 SINGLE y 1.383 0.0130 1.383 0.0130 +KWZ C15 C16 DOUBLE y 1.387 0.0100 1.387 0.0100 +KWZ C17 F18 SINGLE n 1.323 0.0200 1.323 0.0200 +KWZ C17 F19 SINGLE n 1.323 0.0200 1.323 0.0200 +KWZ C17 F20 SINGLE n 1.323 0.0200 1.323 0.0200 +KWZ C21 C22 SINGLE n 1.519 0.0124 1.519 0.0124 +KWZ C22 C23 SINGLE n 1.517 0.0127 1.517 0.0127 +KWZ C23 C24 SINGLE n 1.517 0.0127 1.517 0.0127 +KWZ C24 C25 SINGLE n 1.519 0.0124 1.519 0.0124 +KWZ C26 N27 TRIPLE n 1.139 0.0152 1.139 0.0152 +KWZ C3 H3 SINGLE n 1.085 0.0150 0.942 0.0153 +KWZ C8 H8 SINGLE n 1.092 0.0100 0.979 0.0139 +KWZ C8 H8A SINGLE n 1.092 0.0100 0.979 0.0139 +KWZ C9 H9 SINGLE n 1.092 0.0100 0.982 0.0161 +KWZ C9 H9A SINGLE n 1.092 0.0100 0.982 0.0161 +KWZ C10 H10 SINGLE n 1.092 0.0100 0.978 0.0107 +KWZ C10 H10A SINGLE n 1.092 0.0100 0.978 0.0107 +KWZ C12 H12 SINGLE n 1.085 0.0150 0.943 0.0173 +KWZ C14 H14 SINGLE n 1.085 0.0150 0.944 0.0143 +KWZ C15 H15 SINGLE n 1.085 0.0150 0.945 0.0197 +KWZ C16 H16 SINGLE n 1.085 0.0150 0.942 0.0178 +KWZ C21 H21 SINGLE n 1.092 0.0100 0.973 0.0187 +KWZ C21 H21A SINGLE n 1.092 0.0100 0.973 0.0187 +KWZ C22 H22 SINGLE n 1.092 0.0100 0.981 0.0167 +KWZ C22 H22A SINGLE n 1.092 0.0100 0.981 0.0167 +KWZ C23 H23 SINGLE n 1.092 0.0100 0.979 0.0131 +KWZ C23 H23A SINGLE n 1.092 0.0100 0.979 0.0131 +KWZ C24 H24 SINGLE n 1.092 0.0100 0.981 0.0167 +KWZ C24 H24A SINGLE n 1.092 0.0100 0.981 0.0167 +KWZ C25 H25 SINGLE n 1.092 0.0100 0.973 0.0187 +KWZ C25 H25A SINGLE n 1.092 0.0100 0.973 0.0187 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -136,96 +190,97 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KWZ C2 N1 C6 117.867 1.50 -KWZ N1 C2 C3 121.352 1.50 -KWZ N1 C2 C7 116.457 1.50 -KWZ C3 C2 C7 122.191 1.50 -KWZ C2 C3 C4 118.204 1.50 -KWZ C2 C3 H3 121.215 1.50 -KWZ C4 C3 H3 120.581 1.50 -KWZ C3 C4 N5 121.278 1.50 -KWZ C3 C4 C8 122.351 1.50 -KWZ N5 C4 C8 116.371 1.50 -KWZ C4 N5 C6 117.726 1.50 -KWZ N1 C6 N5 123.574 1.50 -KWZ N1 C6 C26 118.213 1.50 -KWZ N5 C6 C26 118.213 1.50 -KWZ C2 C7 C12 120.539 1.50 -KWZ C2 C7 C16 120.731 1.50 -KWZ C12 C7 C16 118.730 1.50 -KWZ C4 C8 C9 114.198 2.33 -KWZ C4 C8 H8 108.941 1.50 -KWZ C4 C8 H8A 108.941 1.50 -KWZ C9 C8 H8 108.612 1.50 -KWZ C9 C8 H8A 108.612 1.50 -KWZ H8 C8 H8A 107.399 1.87 -KWZ C8 C9 C10 112.509 1.50 -KWZ C8 C9 H9 108.750 1.50 -KWZ C8 C9 H9A 108.750 1.50 -KWZ C10 C9 H9 109.061 1.50 -KWZ C10 C9 H9A 109.061 1.50 -KWZ H9 C9 H9A 107.884 1.50 -KWZ C9 C10 N11 113.885 1.66 -KWZ C9 C10 H10 109.398 1.50 -KWZ C9 C10 H10A 109.398 1.50 -KWZ N11 C10 H10 108.728 1.50 -KWZ N11 C10 H10A 108.728 1.50 -KWZ H10 C10 H10A 107.831 1.50 -KWZ C10 N11 C21 110.653 1.50 -KWZ C10 N11 C25 110.653 1.50 -KWZ C21 N11 C25 109.788 1.50 -KWZ C7 C12 C13 121.826 1.50 -KWZ C7 C12 H12 118.995 1.50 -KWZ C13 C12 H12 119.179 1.50 -KWZ C12 C13 C14 118.953 1.50 -KWZ C12 C13 C17 120.352 1.50 -KWZ C14 C13 C17 120.695 1.50 -KWZ C13 C14 C15 119.400 1.50 -KWZ C13 C14 H14 120.519 1.50 -KWZ C15 C14 H14 120.080 1.50 -KWZ C14 C15 C16 120.200 1.50 -KWZ C14 C15 H15 119.907 1.50 -KWZ C16 C15 H15 119.894 1.50 -KWZ C7 C16 C15 120.890 1.50 -KWZ C7 C16 H16 119.544 1.50 -KWZ C15 C16 H16 119.566 1.50 -KWZ C13 C17 F18 112.813 1.50 -KWZ C13 C17 F19 112.813 1.50 -KWZ C13 C17 F20 112.813 1.50 -KWZ F18 C17 F19 105.974 1.50 -KWZ F18 C17 F20 105.974 1.50 -KWZ F19 C17 F20 105.974 1.50 -KWZ N11 C21 C22 111.218 1.50 -KWZ N11 C21 H21 109.353 1.50 -KWZ N11 C21 H21A 109.353 1.50 -KWZ C22 C21 H21 109.566 1.50 -KWZ C22 C21 H21A 109.566 1.50 -KWZ H21 C21 H21A 108.159 1.50 -KWZ C21 C22 C23 111.021 1.50 -KWZ C21 C22 H22 109.380 1.50 -KWZ C21 C22 H22A 109.380 1.50 -KWZ C23 C22 H22 109.453 1.50 -KWZ C23 C22 H22A 109.453 1.50 -KWZ H22 C22 H22A 108.022 1.50 -KWZ C22 C23 C24 110.168 1.50 -KWZ C22 C23 H23 109.613 1.50 -KWZ C22 C23 H23A 109.613 1.50 -KWZ C24 C23 H23 109.613 1.50 -KWZ C24 C23 H23A 109.613 1.50 -KWZ H23 C23 H23A 108.036 1.50 -KWZ C23 C24 C25 111.021 1.50 -KWZ C23 C24 H24 109.453 1.50 -KWZ C23 C24 H24A 109.453 1.50 -KWZ C25 C24 H24 109.380 1.50 -KWZ C25 C24 H24A 109.380 1.50 -KWZ H24 C24 H24A 108.022 1.50 -KWZ N11 C25 C24 111.218 1.50 -KWZ N11 C25 H25 109.353 1.50 -KWZ N11 C25 H25A 109.353 1.50 -KWZ C24 C25 H25 109.566 1.50 -KWZ C24 C25 H25A 109.566 1.50 -KWZ H25 C25 H25A 108.159 1.50 -KWZ C6 C26 N27 177.968 1.50 +KWZ C2 N1 C6 117.631 1.50 +KWZ N1 C2 C3 121.128 1.50 +KWZ N1 C2 C7 116.677 1.50 +KWZ C3 C2 C7 122.195 1.50 +KWZ C2 C3 C4 117.994 1.50 +KWZ C2 C3 H3 121.337 1.50 +KWZ C4 C3 H3 120.668 1.50 +KWZ C3 C4 N5 121.019 1.50 +KWZ C3 C4 C8 122.350 1.86 +KWZ N5 C4 C8 116.631 2.16 +KWZ C4 N5 C6 117.509 1.50 +KWZ N1 C6 N5 124.719 3.00 +KWZ N1 C6 C26 117.640 3.00 +KWZ N5 C6 C26 117.640 3.00 +KWZ C2 C7 C12 119.872 2.12 +KWZ C2 C7 C16 121.341 1.50 +KWZ C12 C7 C16 118.787 1.50 +KWZ C4 C8 C9 113.991 3.00 +KWZ C4 C8 H8 109.084 1.50 +KWZ C4 C8 H8A 109.084 1.50 +KWZ C9 C8 H8 108.640 1.50 +KWZ C9 C8 H8A 108.640 1.50 +KWZ H8 C8 H8A 107.491 3.00 +KWZ C8 C9 C10 112.361 1.50 +KWZ C8 C9 H9 108.751 1.82 +KWZ C8 C9 H9A 108.751 1.82 +KWZ C10 C9 H9 109.104 1.50 +KWZ C10 C9 H9A 109.104 1.50 +KWZ H9 C9 H9A 107.898 1.50 +KWZ C9 C10 N11 113.460 2.50 +KWZ C9 C10 H10 109.337 1.50 +KWZ C9 C10 H10A 109.337 1.50 +KWZ N11 C10 H10 108.786 1.50 +KWZ N11 C10 H10A 108.786 1.50 +KWZ H10 C10 H10A 107.914 1.50 +KWZ C10 N11 C21 110.659 1.50 +KWZ C10 N11 C25 110.659 1.50 +KWZ C21 N11 C25 110.011 1.67 +KWZ C7 C12 C13 121.460 1.50 +KWZ C7 C12 H12 119.009 1.50 +KWZ C13 C12 H12 119.531 1.50 +KWZ C12 C13 C14 120.118 1.50 +KWZ C12 C13 C17 119.679 1.50 +KWZ C14 C13 C17 120.203 1.50 +KWZ C13 C14 C15 119.129 1.50 +KWZ C13 C14 H14 120.658 1.50 +KWZ C15 C14 H14 120.213 1.50 +KWZ C14 C15 C16 119.959 1.50 +KWZ C14 C15 H15 120.026 1.50 +KWZ C16 C15 H15 120.014 1.50 +KWZ C7 C16 C15 120.547 1.50 +KWZ C7 C16 H16 119.713 1.50 +KWZ C15 C16 H16 119.740 1.50 +KWZ C13 C17 F18 112.985 1.80 +KWZ C13 C17 F19 112.985 1.80 +KWZ C13 C17 F20 112.985 1.80 +KWZ F18 C17 F19 105.767 3.00 +KWZ F18 C17 F20 105.767 3.00 +KWZ F19 C17 F20 105.767 3.00 +KWZ N11 C21 C22 111.067 1.50 +KWZ N11 C21 H21 109.222 1.50 +KWZ N11 C21 H21A 109.222 1.50 +KWZ C22 C21 H21 109.570 1.50 +KWZ C22 C21 H21A 109.570 1.50 +KWZ H21 C21 H21A 108.220 1.50 +KWZ C21 C22 C23 111.106 1.50 +KWZ C21 C22 H22 109.342 1.50 +KWZ C21 C22 H22A 109.342 1.50 +KWZ C23 C22 H22 109.441 1.50 +KWZ C23 C22 H22A 109.441 1.50 +KWZ H22 C22 H22A 107.996 1.76 +KWZ C22 C23 C24 110.188 1.50 +KWZ C22 C23 H23 109.593 1.50 +KWZ C22 C23 H23A 109.593 1.50 +KWZ C24 C23 H23 109.593 1.50 +KWZ C24 C23 H23A 109.593 1.50 +KWZ H23 C23 H23A 108.037 1.50 +KWZ C23 C24 C25 111.106 1.50 +KWZ C23 C24 H24 109.441 1.50 +KWZ C23 C24 H24A 109.441 1.50 +KWZ C25 C24 H24 109.342 1.50 +KWZ C25 C24 H24A 109.342 1.50 +KWZ H24 C24 H24A 107.996 1.76 +KWZ N11 C25 C24 111.067 1.50 +KWZ N11 C25 H25 109.222 1.50 +KWZ N11 C25 H25A 109.222 1.50 +KWZ C24 C25 H25 109.570 1.50 +KWZ C24 C25 H25A 109.570 1.50 +KWZ H25 C25 H25A 108.220 1.50 +KWZ C6 C26 N27 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -236,31 +291,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KWZ const_21 C3 C2 N1 C6 0.000 10.0 2 -KWZ const_36 C26 C6 N1 C2 180.000 10.0 2 -KWZ sp3_sp3_2 C22 C21 N11 C10 180.000 10.0 3 -KWZ sp3_sp3_68 C24 C25 N11 C10 -60.000 10.0 3 -KWZ const_sp2_sp2_6 C7 C12 C13 C17 180.000 5.0 2 -KWZ const_11 C17 C13 C14 C15 180.000 10.0 2 -KWZ sp2_sp3_7 C12 C13 C17 F18 150.000 10.0 6 -KWZ const_13 C13 C14 C15 C16 0.000 10.0 2 -KWZ const_17 C14 C15 C16 C7 0.000 10.0 2 -KWZ const_23 N1 C2 C3 C4 0.000 10.0 2 -KWZ sp2_sp2_3 N1 C2 C7 C12 0.000 5.0 2 -KWZ sp3_sp3_7 N11 C21 C22 C23 -60.000 10.0 3 -KWZ sp3_sp3_16 C21 C22 C23 C24 60.000 10.0 3 -KWZ sp3_sp3_25 C22 C23 C24 C25 -60.000 10.0 3 -KWZ sp3_sp3_34 C23 C24 C25 N11 60.000 10.0 3 -KWZ const_28 C2 C3 C4 C8 180.000 10.0 2 -KWZ const_32 C8 C4 N5 C6 180.000 10.0 2 -KWZ sp2_sp3_2 C3 C4 C8 C9 -90.000 10.0 6 -KWZ const_34 C26 C6 N5 C4 180.000 10.0 2 -KWZ other_tor_1 N27 C26 C6 N1 90.000 10.0 1 -KWZ const_sp2_sp2_2 C13 C12 C7 C2 180.000 5.0 2 -KWZ const_38 C15 C16 C7 C2 180.000 10.0 2 -KWZ sp3_sp3_43 C4 C8 C9 C10 180.000 10.0 3 -KWZ sp3_sp3_52 N11 C10 C9 C8 180.000 10.0 3 -KWZ sp3_sp3_62 C9 C10 N11 C21 -60.000 10.0 3 +KWZ const_0 C3 C2 N1 C6 0.000 0.0 1 +KWZ const_1 C26 C6 N1 C2 180.000 0.0 1 +KWZ sp3_sp3_1 C22 C21 N11 C10 180.000 10.0 3 +KWZ sp3_sp3_2 C24 C25 N11 C10 -60.000 10.0 3 +KWZ const_2 C7 C12 C13 C17 180.000 0.0 1 +KWZ const_3 C17 C13 C14 C15 180.000 0.0 1 +KWZ sp2_sp3_1 C12 C13 C17 F18 150.000 20.0 6 +KWZ const_4 C13 C14 C15 C16 0.000 0.0 1 +KWZ const_5 C14 C15 C16 C7 0.000 0.0 1 +KWZ const_6 N1 C2 C3 C4 0.000 0.0 1 +KWZ sp2_sp2_1 N1 C2 C7 C12 0.000 5.0 2 +KWZ sp3_sp3_3 N11 C21 C22 C23 -60.000 10.0 3 +KWZ sp3_sp3_4 C21 C22 C23 C24 60.000 10.0 3 +KWZ sp3_sp3_5 C22 C23 C24 C25 -60.000 10.0 3 +KWZ sp3_sp3_6 C23 C24 C25 N11 60.000 10.0 3 +KWZ const_7 C2 C3 C4 C8 180.000 0.0 1 +KWZ const_8 C8 C4 N5 C6 180.000 0.0 1 +KWZ sp2_sp3_2 C3 C4 C8 C9 -90.000 20.0 6 +KWZ const_9 C26 C6 N5 C4 180.000 0.0 1 +KWZ const_10 C13 C12 C7 C2 180.000 0.0 1 +KWZ const_11 C15 C16 C7 C2 180.000 0.0 1 +KWZ sp3_sp3_7 C4 C8 C9 C10 180.000 10.0 3 +KWZ sp3_sp3_8 N11 C10 C9 C8 180.000 10.0 3 +KWZ sp3_sp3_9 C9 C10 N11 C21 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -269,53 +324,80 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -KWZ chir_1 N11 C10 C21 C25 both -KWZ chir_2 C17 F18 F19 F20 both +KWZ chir_1 N11 C10 C21 C25 both +KWZ chir_2 C17 F18 F19 F20 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -KWZ plan-1 C2 0.020 -KWZ plan-1 C26 0.020 -KWZ plan-1 C3 0.020 -KWZ plan-1 C4 0.020 -KWZ plan-1 C6 0.020 -KWZ plan-1 C7 0.020 -KWZ plan-1 C8 0.020 -KWZ plan-1 H3 0.020 -KWZ plan-1 N1 0.020 -KWZ plan-1 N5 0.020 -KWZ plan-2 C12 0.020 -KWZ plan-2 C13 0.020 -KWZ plan-2 C14 0.020 -KWZ plan-2 C15 0.020 -KWZ plan-2 C16 0.020 -KWZ plan-2 C17 0.020 -KWZ plan-2 C2 0.020 -KWZ plan-2 C7 0.020 -KWZ plan-2 H12 0.020 -KWZ plan-2 H14 0.020 -KWZ plan-2 H15 0.020 -KWZ plan-2 H16 0.020 +KWZ plan-1 C2 0.020 +KWZ plan-1 C26 0.020 +KWZ plan-1 C3 0.020 +KWZ plan-1 C4 0.020 +KWZ plan-1 C6 0.020 +KWZ plan-1 C7 0.020 +KWZ plan-1 C8 0.020 +KWZ plan-1 H3 0.020 +KWZ plan-1 N1 0.020 +KWZ plan-1 N5 0.020 +KWZ plan-2 C12 0.020 +KWZ plan-2 C13 0.020 +KWZ plan-2 C14 0.020 +KWZ plan-2 C15 0.020 +KWZ plan-2 C16 0.020 +KWZ plan-2 C17 0.020 +KWZ plan-2 C2 0.020 +KWZ plan-2 C7 0.020 +KWZ plan-2 H12 0.020 +KWZ plan-2 H14 0.020 +KWZ plan-2 H15 0.020 +KWZ plan-2 H16 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KWZ ring-1 N1 YES +KWZ ring-1 C2 YES +KWZ ring-1 C3 YES +KWZ ring-1 C4 YES +KWZ ring-1 N5 YES +KWZ ring-1 C6 YES +KWZ ring-2 N11 NO +KWZ ring-2 C21 NO +KWZ ring-2 C22 NO +KWZ ring-2 C23 NO +KWZ ring-2 C24 NO +KWZ ring-2 C25 NO +KWZ ring-3 C7 YES +KWZ ring-3 C12 YES +KWZ ring-3 C13 YES +KWZ ring-3 C14 YES +KWZ ring-3 C15 YES +KWZ ring-3 C16 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -KWZ SMILES_CANONICAL CACTVS 3.352 FC(F)(F)c1cccc(c1)c2cc(CCCN3CCCCC3)nc(n2)C#N -KWZ SMILES CACTVS 3.352 FC(F)(F)c1cccc(c1)c2cc(CCCN3CCCCC3)nc(n2)C#N -KWZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 c1cc(cc(c1)C(F)(F)F)c2cc(nc(n2)C#N)CCCN3CCCCC3 -KWZ SMILES "OpenEye OEToolkits" 1.7.0 c1cc(cc(c1)C(F)(F)F)c2cc(nc(n2)C#N)CCCN3CCCCC3 -KWZ InChI InChI 1.03 InChI=1S/C20H21F3N4/c21-20(22,23)16-7-4-6-15(12-16)18-13-17(25-19(14-24)26-18)8-5-11-27-9-2-1-3-10-27/h4,6-7,12-13H,1-3,5,8-11H2 -KWZ InChIKey InChI 1.03 XGXDWBUGQKHTSH-UHFFFAOYSA-N +KWZ SMILES_CANONICAL CACTVS 3.352 "FC(F)(F)c1cccc(c1)c2cc(CCCN3CCCCC3)nc(n2)C#N" +KWZ SMILES CACTVS 3.352 "FC(F)(F)c1cccc(c1)c2cc(CCCN3CCCCC3)nc(n2)C#N" +KWZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)C(F)(F)F)c2cc(nc(n2)C#N)CCCN3CCCCC3" +KWZ SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)C(F)(F)F)c2cc(nc(n2)C#N)CCCN3CCCCC3" +KWZ InChI InChI 1.03 "InChI=1S/C20H21F3N4/c21-20(22,23)16-7-4-6-15(12-16)18-13-17(25-19(14-24)26-18)8-5-11-27-9-2-1-3-10-27/h4,6-7,12-13H,1-3,5,8-11H2" +KWZ InChIKey InChI 1.03 XGXDWBUGQKHTSH-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KWZ acedrg 243 "dictionary generator" -KWZ acedrg_database 11 "data source" -KWZ rdkit 2017.03.2 "Chemoinformatics tool" -KWZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KWZ acedrg 326 "dictionary generator" +KWZ acedrg_database 12 "data source" +KWZ rdkit 2023.03.3 "Chemoinformatics tool" +KWZ servalcat 0.4.120 'optimization tool' diff --git a/k/KX1.cif b/k/KX1.cif index c4d6aa102..571e44a07 100644 --- a/k/KX1.cif +++ b/k/KX1.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,139 +7,200 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -KX1 KX1 4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile NON-POLYMER 54 24 . -# +KX1 KX1 "4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile" NON-POLYMER 54 24 . + data_comp_KX1 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KX1 N1 N NRD6 0 -17.091 11.756 -4.533 -KX1 C2 C CR6 0 -17.029 13.082 -4.306 -KX1 C3 C CR16 0 -16.441 13.578 -3.154 -KX1 C4 C CR6 0 -15.919 12.673 -2.251 -KX1 N5 N NRD6 0 -15.989 11.349 -2.480 -KX1 C6 C CR6 0 -16.569 10.933 -3.613 -KX1 C7 C CH2 0 -15.272 13.106 -0.970 -KX1 C8 C CH2 0 -16.278 13.419 0.123 -KX1 C9 C CH2 0 -15.629 13.939 1.402 -KX1 C10 C CH1 0 -17.625 13.998 -5.359 -KX1 C11 C CH2 0 -18.741 14.889 -4.754 -KX1 C12 C CH2 0 -19.856 15.306 -5.715 -KX1 C13 C CH2 0 -16.513 14.816 -6.063 -KX1 C14 C CH2 0 -19.455 15.645 -7.138 -KX1 C15 C CH2 0 -16.929 15.470 -7.380 -KX1 C16 C CH2 0 -18.136 16.373 -7.284 -KX1 C17 C CSP 0 -16.637 9.515 -3.858 -KX1 N18 N NT 0 -16.610 14.292 2.445 -KX1 N19 N NSP 0 -16.706 8.379 -4.016 -KX1 C20 C CH2 0 -16.090 15.311 3.368 -KX1 C21 C CH2 0 -17.151 15.736 4.369 -KX1 C22 C CH2 0 -17.696 14.546 5.136 -KX1 C23 C CH2 0 -18.144 13.456 4.181 -KX1 C24 C CH2 0 -17.044 13.107 3.198 -KX1 H3 H H 0 -16.397 14.506 -2.993 -KX1 H7 H H 0 -14.729 13.906 -1.138 -KX1 H7A H H 0 -14.669 12.398 -0.654 -KX1 H8 H H 0 -16.788 12.599 0.327 -KX1 H8A H H 0 -16.912 14.095 -0.215 -KX1 H9 H H 0 -15.095 14.728 1.184 -KX1 H9A H H 0 -15.021 13.260 1.753 -KX1 H10 H H 0 -18.050 13.426 -6.051 -KX1 H11 H H 0 -19.151 14.414 -4.001 -KX1 H11A H H 0 -18.329 15.701 -4.392 -KX1 H12 H H 0 -20.309 16.088 -5.333 -KX1 H12A H H 0 -20.514 14.580 -5.750 -KX1 H13 H H 0 -15.751 14.225 -6.240 -KX1 H13A H H 0 -16.204 15.517 -5.453 -KX1 H14 H H 0 -20.160 16.201 -7.533 -KX1 H14A H H 0 -19.414 14.813 -7.656 -KX1 H15 H H 0 -17.113 14.764 -8.036 -KX1 H15A H H 0 -16.173 15.995 -7.718 -KX1 H16 H H 0 -18.019 16.974 -6.517 -KX1 H16A H H 0 -18.174 16.929 -8.091 -KX1 H20 H H 0 -15.321 14.952 3.843 -KX1 H20A H H 0 -15.798 16.089 2.862 -KX1 H21 H H 0 -17.884 16.181 3.895 -KX1 H21A H H 0 -16.763 16.379 4.999 -KX1 H22 H H 0 -18.455 14.830 5.689 -KX1 H22A H H 0 -17.002 14.194 5.734 -KX1 H23 H H 0 -18.936 13.758 3.689 -KX1 H23A H H 0 -18.390 12.656 4.691 -KX1 H24 H H 0 -16.284 12.736 3.681 -KX1 H24A H H 0 -17.367 12.429 2.580 +KX1 N1 N1 N N20 0 -17.179 11.745 -4.482 +KX1 C2 C2 C CR6 0 -17.061 13.068 -4.325 +KX1 C3 C3 C CR16 0 -16.430 13.588 -3.208 +KX1 C4 C4 C CR6 0 -15.929 12.701 -2.259 +KX1 N5 N5 N N20 0 -16.055 11.375 -2.431 +KX1 C6 C6 C CR6 0 -16.673 10.956 -3.533 +KX1 C7 C7 C CH2 0 -15.229 13.156 -1.007 +KX1 C8 C8 C CH2 0 -16.169 13.689 0.077 +KX1 C9 C9 C CH2 0 -15.566 13.676 1.482 +KX1 C10 C10 C CH1 0 -17.658 13.930 -5.435 +KX1 C11 C11 C CH2 0 -18.838 14.851 -4.940 +KX1 C12 C12 C CH2 0 -19.917 15.279 -5.964 +KX1 C13 C13 C CH2 0 -16.576 14.752 -6.225 +KX1 C14 C14 C CH2 0 -19.534 15.902 -7.314 +KX1 C15 C15 C CH2 0 -16.991 15.350 -7.585 +KX1 C16 C16 C CH2 0 -18.107 16.399 -7.568 +KX1 C17 C17 C CSP 0 -16.807 9.524 -3.718 +KX1 N18 N18 N N30 0 -16.562 14.134 2.521 +KX1 N19 N19 N NSP 0 -16.913 8.400 -3.863 +KX1 C20 C20 C CH2 0 -16.052 15.268 3.352 +KX1 C21 C21 C CH2 0 -17.114 15.775 4.325 +KX1 C22 C22 C CH2 0 -17.683 14.650 5.186 +KX1 C23 C23 C CH2 0 -18.157 13.477 4.333 +KX1 C24 C24 C CH2 0 -17.079 13.006 3.359 +KX1 H3 H3 H H 0 -16.347 14.535 -3.092 +KX1 H7 H7 H H 0 -14.589 13.860 -1.238 +KX1 H7A H7A H H 0 -14.710 12.408 -0.643 +KX1 H8 H8 H H 0 -16.988 13.148 0.077 +KX1 H8A H8A H H 0 -16.418 14.610 -0.153 +KX1 H9 H9 H H 0 -14.781 14.261 1.498 +KX1 H9A H9A H H 0 -15.262 12.771 1.696 +KX1 H10 H10 H H 0 -18.047 13.315 -6.076 +KX1 H11 H11 H H 0 -18.453 15.666 -4.553 +KX1 H11A H11A H H 0 -19.297 14.384 -4.208 +KX1 H12 H12 H H 0 -20.514 15.914 -5.511 +KX1 H12A H12A H H 0 -20.467 14.489 -6.157 +KX1 H13 H13 H H 0 -15.803 14.167 -6.378 +KX1 H13A H13A H H 0 -16.267 15.487 -5.653 +KX1 H14 H14 H H 0 -20.139 16.660 -7.467 +KX1 H14A H14A H H 0 -19.746 15.244 -8.011 +KX1 H15 H15 H H 0 -17.269 14.614 -8.174 +KX1 H15A H15A H H 0 -16.198 15.757 -7.997 +KX1 H16 H16 H H 0 -17.890 17.071 -6.884 +KX1 H16A H16A H H 0 -18.099 16.865 -8.433 +KX1 H20 H20 H H 0 -15.783 16.000 2.768 +KX1 H20A H20A H H 0 -15.265 14.978 3.853 +KX1 H21 H21 H H 0 -17.841 16.196 3.818 +KX1 H21A H21A H H 0 -16.719 16.459 4.906 +KX1 H22 H22 H H 0 -18.435 14.993 5.710 +KX1 H22A H22A H H 0 -16.998 14.341 5.813 +KX1 H23 H23 H H 0 -18.955 13.742 3.828 +KX1 H23A H23A H H 0 -18.409 12.731 4.919 +KX1 H24 H24 H H 0 -16.342 12.606 3.860 +KX1 H24A H24A H H 0 -17.455 12.320 2.778 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KX1 N1 N[6a](C[6a]C[6a]C)(C[6a]N[6a]C){1|C<3>,1|H<1>} +KX1 C2 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCCH){1|C<2>,1|C<4>,1|N<2>} +KX1 C3 C[6a](C[6a]N[6a]C)2(H){1|C<3>} +KX1 C4 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<2>,1|C<4>,1|N<2>} +KX1 N5 N[6a](C[6a]C[6a]C)(C[6a]N[6a]C){1|C<3>,1|H<1>} +KX1 C6 C[6a](N[6a]C[6a])2(CN){1|C<3>,2|C<4>} +KX1 C7 C(C[6a]C[6a]N[6a])(CCHH)(H)2 +KX1 C8 C(CC[6a]HH)(CN[6]HH)(H)2 +KX1 C9 C(N[6]C[6]2)(CCHH)(H)2 +KX1 C10 C(C[6a]C[6a]N[6a])(CCHH)2(H) +KX1 C11 C(CC[6a]CH)(CCHH)(H)2 +KX1 C12 C(CCHH)2(H)2 +KX1 C13 C(CC[6a]CH)(CCHH)(H)2 +KX1 C14 C(CCHH)2(H)2 +KX1 C15 C(CCHH)2(H)2 +KX1 C16 C(CCHH)2(H)2 +KX1 C17 C(C[6a]N[6a]2)(N) +KX1 N18 N[6](C[6]C[6]HH)2(CCHH){1|C<4>,4|H<1>} +KX1 N19 N(CC[6a]) +KX1 C20 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +KX1 C21 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +KX1 C22 C[6](C[6]C[6]HH)2(H)2{1|N<3>,4|H<1>} +KX1 C23 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +KX1 C24 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +KX1 H3 H(C[6a]C[6a]2) +KX1 H7 H(CC[6a]CH) +KX1 H7A H(CC[6a]CH) +KX1 H8 H(CCCH) +KX1 H8A H(CCCH) +KX1 H9 H(CN[6]CH) +KX1 H9A H(CN[6]CH) +KX1 H10 H(CC[6a]CC) +KX1 H11 H(CCCH) +KX1 H11A H(CCCH) +KX1 H12 H(CCCH) +KX1 H12A H(CCCH) +KX1 H13 H(CCCH) +KX1 H13A H(CCCH) +KX1 H14 H(CCCH) +KX1 H14A H(CCCH) +KX1 H15 H(CCCH) +KX1 H15A H(CCCH) +KX1 H16 H(CCCH) +KX1 H16A H(CCCH) +KX1 H20 H(C[6]C[6]N[6]H) +KX1 H20A H(C[6]C[6]N[6]H) +KX1 H21 H(C[6]C[6]2H) +KX1 H21A H(C[6]C[6]2H) +KX1 H22 H(C[6]C[6]2H) +KX1 H22A H(C[6]C[6]2H) +KX1 H23 H(C[6]C[6]2H) +KX1 H23A H(C[6]C[6]2H) +KX1 H24 H(C[6]C[6]N[6]H) +KX1 H24A H(C[6]C[6]N[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KX1 N1 C2 DOUBLE y 1.341 0.0107 1.341 0.0107 -KX1 N1 C6 SINGLE y 1.331 0.0124 1.331 0.0124 -KX1 C2 C3 SINGLE y 1.382 0.0114 1.382 0.0114 -KX1 C2 C10 SINGLE n 1.516 0.0100 1.516 0.0100 -KX1 C3 C4 DOUBLE y 1.379 0.0100 1.379 0.0100 -KX1 C4 N5 SINGLE y 1.341 0.0107 1.341 0.0107 -KX1 C4 C7 SINGLE n 1.499 0.0116 1.499 0.0116 -KX1 N5 C6 DOUBLE y 1.331 0.0124 1.331 0.0124 -KX1 C6 C17 SINGLE n 1.440 0.0102 1.440 0.0102 -KX1 C7 C8 SINGLE n 1.520 0.0200 1.520 0.0200 -KX1 C8 C9 SINGLE n 1.525 0.0123 1.525 0.0123 -KX1 C9 N18 SINGLE n 1.470 0.0100 1.470 0.0100 -KX1 C10 C11 SINGLE n 1.548 0.0129 1.548 0.0129 -KX1 C10 C13 SINGLE n 1.548 0.0129 1.548 0.0129 -KX1 C11 C12 SINGLE n 1.528 0.0100 1.528 0.0100 -KX1 C12 C14 SINGLE n 1.509 0.0200 1.509 0.0200 -KX1 C13 C15 SINGLE n 1.528 0.0100 1.528 0.0100 -KX1 C14 C16 SINGLE n 1.509 0.0200 1.509 0.0200 -KX1 C15 C16 SINGLE n 1.509 0.0200 1.509 0.0200 -KX1 C17 N19 TRIPLE n 1.149 0.0200 1.149 0.0200 -KX1 N18 C20 SINGLE n 1.462 0.0143 1.462 0.0143 -KX1 N18 C24 SINGLE n 1.462 0.0143 1.462 0.0143 -KX1 C20 C21 SINGLE n 1.513 0.0163 1.513 0.0163 -KX1 C21 C22 SINGLE n 1.515 0.0113 1.515 0.0113 -KX1 C22 C23 SINGLE n 1.515 0.0113 1.515 0.0113 -KX1 C23 C24 SINGLE n 1.513 0.0163 1.513 0.0163 -KX1 C3 H3 SINGLE n 1.082 0.0130 0.943 0.0168 -KX1 C7 H7 SINGLE n 1.089 0.0100 0.981 0.0150 -KX1 C7 H7A SINGLE n 1.089 0.0100 0.981 0.0150 -KX1 C8 H8 SINGLE n 1.089 0.0100 0.987 0.0100 -KX1 C8 H8A SINGLE n 1.089 0.0100 0.987 0.0100 -KX1 C9 H9 SINGLE n 1.089 0.0100 0.977 0.0152 -KX1 C9 H9A SINGLE n 1.089 0.0100 0.977 0.0152 -KX1 C10 H10 SINGLE n 1.089 0.0100 0.993 0.0142 -KX1 C11 H11 SINGLE n 1.089 0.0100 0.980 0.0160 -KX1 C11 H11A SINGLE n 1.089 0.0100 0.980 0.0160 -KX1 C12 H12 SINGLE n 1.089 0.0100 0.981 0.0163 -KX1 C12 H12A SINGLE n 1.089 0.0100 0.981 0.0163 -KX1 C13 H13 SINGLE n 1.089 0.0100 0.980 0.0160 -KX1 C13 H13A SINGLE n 1.089 0.0100 0.980 0.0160 -KX1 C14 H14 SINGLE n 1.089 0.0100 0.981 0.0163 -KX1 C14 H14A SINGLE n 1.089 0.0100 0.981 0.0163 -KX1 C15 H15 SINGLE n 1.089 0.0100 0.981 0.0163 -KX1 C15 H15A SINGLE n 1.089 0.0100 0.981 0.0163 -KX1 C16 H16 SINGLE n 1.089 0.0100 0.981 0.0163 -KX1 C16 H16A SINGLE n 1.089 0.0100 0.981 0.0163 -KX1 C20 H20 SINGLE n 1.089 0.0100 0.973 0.0129 -KX1 C20 H20A SINGLE n 1.089 0.0100 0.973 0.0129 -KX1 C21 H21 SINGLE n 1.089 0.0100 0.980 0.0120 -KX1 C21 H21A SINGLE n 1.089 0.0100 0.980 0.0120 -KX1 C22 H22 SINGLE n 1.089 0.0100 0.981 0.0121 -KX1 C22 H22A SINGLE n 1.089 0.0100 0.981 0.0121 -KX1 C23 H23 SINGLE n 1.089 0.0100 0.980 0.0120 -KX1 C23 H23A SINGLE n 1.089 0.0100 0.980 0.0120 -KX1 C24 H24 SINGLE n 1.089 0.0100 0.973 0.0129 -KX1 C24 H24A SINGLE n 1.089 0.0100 0.973 0.0129 +KX1 N1 C2 DOUBLE y 1.336 0.0106 1.336 0.0106 +KX1 N1 C6 SINGLE y 1.332 0.0200 1.332 0.0200 +KX1 C2 C3 SINGLE y 1.381 0.0100 1.381 0.0100 +KX1 C2 C10 SINGLE n 1.522 0.0100 1.522 0.0100 +KX1 C3 C4 DOUBLE y 1.389 0.0200 1.389 0.0200 +KX1 C4 N5 SINGLE y 1.343 0.0111 1.343 0.0111 +KX1 C4 C7 SINGLE n 1.502 0.0109 1.502 0.0109 +KX1 N5 C6 DOUBLE y 1.332 0.0200 1.332 0.0200 +KX1 C6 C17 SINGLE n 1.450 0.0200 1.450 0.0200 +KX1 C7 C8 SINGLE n 1.527 0.0100 1.527 0.0100 +KX1 C8 C9 SINGLE n 1.523 0.0144 1.523 0.0144 +KX1 C9 N18 SINGLE n 1.472 0.0176 1.472 0.0176 +KX1 C10 C11 SINGLE n 1.544 0.0200 1.544 0.0200 +KX1 C10 C13 SINGLE n 1.544 0.0200 1.544 0.0200 +KX1 C11 C12 SINGLE n 1.523 0.0189 1.523 0.0189 +KX1 C12 C14 SINGLE n 1.523 0.0122 1.523 0.0122 +KX1 C13 C15 SINGLE n 1.523 0.0189 1.523 0.0189 +KX1 C14 C16 SINGLE n 1.523 0.0122 1.523 0.0122 +KX1 C15 C16 SINGLE n 1.523 0.0122 1.523 0.0122 +KX1 C17 N19 TRIPLE n 1.139 0.0152 1.139 0.0152 +KX1 N18 C20 SINGLE n 1.468 0.0148 1.468 0.0148 +KX1 N18 C24 SINGLE n 1.468 0.0148 1.468 0.0148 +KX1 C20 C21 SINGLE n 1.519 0.0124 1.519 0.0124 +KX1 C21 C22 SINGLE n 1.517 0.0127 1.517 0.0127 +KX1 C22 C23 SINGLE n 1.517 0.0127 1.517 0.0127 +KX1 C23 C24 SINGLE n 1.519 0.0124 1.519 0.0124 +KX1 C3 H3 SINGLE n 1.085 0.0150 0.958 0.0200 +KX1 C7 H7 SINGLE n 1.092 0.0100 0.979 0.0139 +KX1 C7 H7A SINGLE n 1.092 0.0100 0.979 0.0139 +KX1 C8 H8 SINGLE n 1.092 0.0100 0.982 0.0161 +KX1 C8 H8A SINGLE n 1.092 0.0100 0.982 0.0161 +KX1 C9 H9 SINGLE n 1.092 0.0100 0.978 0.0107 +KX1 C9 H9A SINGLE n 1.092 0.0100 0.978 0.0107 +KX1 C10 H10 SINGLE n 1.092 0.0100 0.967 0.0195 +KX1 C11 H11 SINGLE n 1.092 0.0100 0.981 0.0141 +KX1 C11 H11A SINGLE n 1.092 0.0100 0.981 0.0141 +KX1 C12 H12 SINGLE n 1.092 0.0100 0.982 0.0163 +KX1 C12 H12A SINGLE n 1.092 0.0100 0.982 0.0163 +KX1 C13 H13 SINGLE n 1.092 0.0100 0.981 0.0141 +KX1 C13 H13A SINGLE n 1.092 0.0100 0.981 0.0141 +KX1 C14 H14 SINGLE n 1.092 0.0100 0.982 0.0163 +KX1 C14 H14A SINGLE n 1.092 0.0100 0.982 0.0163 +KX1 C15 H15 SINGLE n 1.092 0.0100 0.982 0.0163 +KX1 C15 H15A SINGLE n 1.092 0.0100 0.982 0.0163 +KX1 C16 H16 SINGLE n 1.092 0.0100 0.982 0.0163 +KX1 C16 H16A SINGLE n 1.092 0.0100 0.982 0.0163 +KX1 C20 H20 SINGLE n 1.092 0.0100 0.973 0.0187 +KX1 C20 H20A SINGLE n 1.092 0.0100 0.973 0.0187 +KX1 C21 H21 SINGLE n 1.092 0.0100 0.981 0.0167 +KX1 C21 H21A SINGLE n 1.092 0.0100 0.981 0.0167 +KX1 C22 H22 SINGLE n 1.092 0.0100 0.979 0.0131 +KX1 C22 H22A SINGLE n 1.092 0.0100 0.979 0.0131 +KX1 C23 H23 SINGLE n 1.092 0.0100 0.981 0.0167 +KX1 C23 H23A SINGLE n 1.092 0.0100 0.981 0.0167 +KX1 C24 H24 SINGLE n 1.092 0.0100 0.973 0.0187 +KX1 C24 H24A SINGLE n 1.092 0.0100 0.973 0.0187 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -148,114 +208,115 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KX1 C2 N1 C6 117.677 1.50 -KX1 N1 C2 C3 121.229 1.50 -KX1 N1 C2 C10 116.579 1.64 -KX1 C3 C2 C10 122.192 1.54 -KX1 C2 C3 C4 118.661 1.50 -KX1 C2 C3 H3 120.669 1.50 -KX1 C4 C3 H3 120.669 1.50 -KX1 C3 C4 N5 121.229 1.50 -KX1 C3 C4 C7 122.375 1.50 -KX1 N5 C4 C7 116.396 1.50 -KX1 C4 N5 C6 117.677 1.50 -KX1 N1 C6 N5 123.526 1.50 -KX1 N1 C6 C17 118.237 1.50 -KX1 N5 C6 C17 118.237 1.50 -KX1 C4 C7 C8 114.198 2.33 -KX1 C4 C7 H7 108.941 1.50 -KX1 C4 C7 H7A 108.941 1.50 -KX1 C8 C7 H7 108.612 1.50 -KX1 C8 C7 H7A 108.612 1.50 -KX1 H7 C7 H7A 107.399 1.87 -KX1 C7 C8 C9 112.509 1.50 -KX1 C7 C8 H8 108.750 1.50 -KX1 C7 C8 H8A 108.750 1.50 -KX1 C9 C8 H8 109.061 1.50 -KX1 C9 C8 H8A 109.061 1.50 -KX1 H8 C8 H8A 107.884 1.50 -KX1 C8 C9 N18 113.885 1.66 -KX1 C8 C9 H9 109.398 1.50 -KX1 C8 C9 H9A 109.398 1.50 -KX1 N18 C9 H9 108.728 1.50 -KX1 N18 C9 H9A 108.728 1.50 -KX1 H9 C9 H9A 107.831 1.50 -KX1 C2 C10 C11 111.525 1.84 -KX1 C2 C10 C13 111.525 1.84 -KX1 C2 C10 H10 107.715 1.50 -KX1 C11 C10 C13 113.597 2.17 -KX1 C11 C10 H10 107.249 1.50 -KX1 C13 C10 H10 107.249 1.50 -KX1 C10 C11 C12 114.204 2.00 -KX1 C10 C11 H11 108.805 1.50 -KX1 C10 C11 H11A 108.805 1.50 -KX1 C12 C11 H11 108.502 1.50 -KX1 C12 C11 H11A 108.502 1.50 -KX1 H11 C11 H11A 107.418 1.50 -KX1 C11 C12 C14 114.183 2.57 -KX1 C11 C12 H12 108.724 1.50 -KX1 C11 C12 H12A 108.724 1.50 -KX1 C14 C12 H12 108.698 1.50 -KX1 C14 C12 H12A 108.698 1.50 -KX1 H12 C12 H12A 107.646 1.50 -KX1 C10 C13 C15 114.204 2.00 -KX1 C10 C13 H13 108.805 1.50 -KX1 C10 C13 H13A 108.805 1.50 -KX1 C15 C13 H13 108.502 1.50 -KX1 C15 C13 H13A 108.502 1.50 -KX1 H13 C13 H13A 107.418 1.50 -KX1 C12 C14 C16 114.243 1.69 -KX1 C12 C14 H14 108.698 1.50 -KX1 C12 C14 H14A 108.698 1.50 -KX1 C16 C14 H14 108.698 1.50 -KX1 C16 C14 H14A 108.698 1.50 -KX1 H14 C14 H14A 107.646 1.50 -KX1 C13 C15 C16 114.183 2.57 -KX1 C13 C15 H15 108.724 1.50 -KX1 C13 C15 H15A 108.724 1.50 -KX1 C16 C15 H15 108.698 1.50 -KX1 C16 C15 H15A 108.698 1.50 -KX1 H15 C15 H15A 107.646 1.50 -KX1 C14 C16 C15 114.243 1.69 -KX1 C14 C16 H16 108.698 1.50 -KX1 C14 C16 H16A 108.698 1.50 -KX1 C15 C16 H16 108.698 1.50 -KX1 C15 C16 H16A 108.698 1.50 -KX1 H16 C16 H16A 107.646 1.50 -KX1 C6 C17 N19 177.968 1.50 -KX1 C9 N18 C20 110.653 1.50 -KX1 C9 N18 C24 110.653 1.50 -KX1 C20 N18 C24 109.788 1.50 -KX1 N18 C20 C21 111.218 1.50 -KX1 N18 C20 H20 109.353 1.50 -KX1 N18 C20 H20A 109.353 1.50 -KX1 C21 C20 H20 109.566 1.50 -KX1 C21 C20 H20A 109.566 1.50 -KX1 H20 C20 H20A 108.159 1.50 -KX1 C20 C21 C22 111.021 1.50 -KX1 C20 C21 H21 109.380 1.50 -KX1 C20 C21 H21A 109.380 1.50 -KX1 C22 C21 H21 109.453 1.50 -KX1 C22 C21 H21A 109.453 1.50 -KX1 H21 C21 H21A 108.022 1.50 -KX1 C21 C22 C23 110.168 1.50 -KX1 C21 C22 H22 109.613 1.50 -KX1 C21 C22 H22A 109.613 1.50 -KX1 C23 C22 H22 109.613 1.50 -KX1 C23 C22 H22A 109.613 1.50 -KX1 H22 C22 H22A 108.036 1.50 -KX1 C22 C23 C24 111.021 1.50 -KX1 C22 C23 H23 109.453 1.50 -KX1 C22 C23 H23A 109.453 1.50 -KX1 C24 C23 H23 109.380 1.50 -KX1 C24 C23 H23A 109.380 1.50 -KX1 H23 C23 H23A 108.022 1.50 -KX1 N18 C24 C23 111.218 1.50 -KX1 N18 C24 H24 109.353 1.50 -KX1 N18 C24 H24A 109.353 1.50 -KX1 C23 C24 H24 109.566 1.50 -KX1 C23 C24 H24A 109.566 1.50 -KX1 H24 C24 H24A 108.159 1.50 +KX1 C2 N1 C6 117.463 1.50 +KX1 N1 C2 C3 120.973 1.50 +KX1 N1 C2 C10 116.932 2.21 +KX1 C3 C2 C10 122.095 2.01 +KX1 C2 C3 C4 118.454 1.50 +KX1 C2 C3 H3 120.529 1.50 +KX1 C4 C3 H3 121.017 1.50 +KX1 C3 C4 N5 120.973 1.50 +KX1 C3 C4 C7 122.373 1.86 +KX1 N5 C4 C7 116.654 2.16 +KX1 C4 N5 C6 117.463 1.50 +KX1 N1 C6 N5 124.674 3.00 +KX1 N1 C6 C17 117.663 3.00 +KX1 N5 C6 C17 117.663 3.00 +KX1 C4 C7 C8 113.991 3.00 +KX1 C4 C7 H7 109.084 1.50 +KX1 C4 C7 H7A 109.084 1.50 +KX1 C8 C7 H7 108.640 1.50 +KX1 C8 C7 H7A 108.640 1.50 +KX1 H7 C7 H7A 107.491 3.00 +KX1 C7 C8 C9 112.361 1.50 +KX1 C7 C8 H8 108.751 1.82 +KX1 C7 C8 H8A 108.751 1.82 +KX1 C9 C8 H8 109.104 1.50 +KX1 C9 C8 H8A 109.104 1.50 +KX1 H8 C8 H8A 107.898 1.50 +KX1 C8 C9 N18 113.460 2.50 +KX1 C8 C9 H9 109.337 1.50 +KX1 C8 C9 H9A 109.337 1.50 +KX1 N18 C9 H9 108.786 1.50 +KX1 N18 C9 H9A 108.786 1.50 +KX1 H9 C9 H9A 107.914 1.50 +KX1 C2 C10 C11 116.153 3.00 +KX1 C2 C10 C13 116.153 3.00 +KX1 C2 C10 H10 108.375 1.50 +KX1 C11 C10 C13 111.443 1.77 +KX1 C11 C10 H10 108.218 1.50 +KX1 C13 C10 H10 108.218 1.50 +KX1 C10 C11 C12 114.892 2.99 +KX1 C10 C11 H11 108.768 1.50 +KX1 C10 C11 H11A 108.768 1.50 +KX1 C12 C11 H11 108.519 1.50 +KX1 C12 C11 H11A 108.519 1.50 +KX1 H11 C11 H11A 107.465 1.50 +KX1 C11 C12 C14 114.649 3.00 +KX1 C11 C12 H12 108.845 1.50 +KX1 C11 C12 H12A 108.845 1.50 +KX1 C14 C12 H12 108.648 1.50 +KX1 C14 C12 H12A 108.648 1.50 +KX1 H12 C12 H12A 107.566 1.82 +KX1 C10 C13 C15 114.892 2.99 +KX1 C10 C13 H13 108.768 1.50 +KX1 C10 C13 H13A 108.768 1.50 +KX1 C15 C13 H13 108.519 1.50 +KX1 C15 C13 H13A 108.519 1.50 +KX1 H13 C13 H13A 107.465 1.50 +KX1 C12 C14 C16 114.444 3.00 +KX1 C12 C14 H14 108.648 1.50 +KX1 C12 C14 H14A 108.648 1.50 +KX1 C16 C14 H14 108.648 1.50 +KX1 C16 C14 H14A 108.648 1.50 +KX1 H14 C14 H14A 107.566 1.82 +KX1 C13 C15 C16 114.649 3.00 +KX1 C13 C15 H15 108.845 1.50 +KX1 C13 C15 H15A 108.845 1.50 +KX1 C16 C15 H15 108.648 1.50 +KX1 C16 C15 H15A 108.648 1.50 +KX1 H15 C15 H15A 107.566 1.82 +KX1 C14 C16 C15 114.444 3.00 +KX1 C14 C16 H16 108.648 1.50 +KX1 C14 C16 H16A 108.648 1.50 +KX1 C15 C16 H16 108.648 1.50 +KX1 C15 C16 H16A 108.648 1.50 +KX1 H16 C16 H16A 107.566 1.82 +KX1 C6 C17 N19 180.000 3.00 +KX1 C9 N18 C20 110.659 1.50 +KX1 C9 N18 C24 110.659 1.50 +KX1 C20 N18 C24 110.011 1.67 +KX1 N18 C20 C21 111.067 1.50 +KX1 N18 C20 H20 109.222 1.50 +KX1 N18 C20 H20A 109.222 1.50 +KX1 C21 C20 H20 109.570 1.50 +KX1 C21 C20 H20A 109.570 1.50 +KX1 H20 C20 H20A 108.220 1.50 +KX1 C20 C21 C22 111.106 1.50 +KX1 C20 C21 H21 109.342 1.50 +KX1 C20 C21 H21A 109.342 1.50 +KX1 C22 C21 H21 109.441 1.50 +KX1 C22 C21 H21A 109.441 1.50 +KX1 H21 C21 H21A 107.996 1.76 +KX1 C21 C22 C23 110.188 1.50 +KX1 C21 C22 H22 109.593 1.50 +KX1 C21 C22 H22A 109.593 1.50 +KX1 C23 C22 H22 109.593 1.50 +KX1 C23 C22 H22A 109.593 1.50 +KX1 H22 C22 H22A 108.037 1.50 +KX1 C22 C23 C24 111.106 1.50 +KX1 C22 C23 H23 109.441 1.50 +KX1 C22 C23 H23A 109.441 1.50 +KX1 C24 C23 H23 109.342 1.50 +KX1 C24 C23 H23A 109.342 1.50 +KX1 H23 C23 H23A 107.996 1.76 +KX1 N18 C24 C23 111.067 1.50 +KX1 N18 C24 H24 109.222 1.50 +KX1 N18 C24 H24A 109.222 1.50 +KX1 C23 C24 H24 109.570 1.50 +KX1 C23 C24 H24A 109.570 1.50 +KX1 H24 C24 H24A 108.220 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -266,31 +327,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KX1 const_sp2_sp2_2 C10 C2 N1 C6 180.000 5.0 2 -KX1 const_16 C17 C6 N1 C2 180.000 10.0 2 -KX1 sp3_sp3_85 C10 C11 C12 C14 180.000 10.0 3 -KX1 sp3_sp3_94 C11 C12 C14 C16 180.000 10.0 3 -KX1 sp3_sp3_103 C10 C13 C15 C16 180.000 10.0 3 -KX1 sp3_sp3_112 C12 C14 C16 C15 180.000 10.0 3 -KX1 sp3_sp3_121 C13 C15 C16 C14 180.000 10.0 3 -KX1 sp3_sp3_2 C21 C20 N18 C9 180.000 10.0 3 -KX1 sp3_sp3_131 C23 C24 N18 C9 -60.000 10.0 3 -KX1 sp3_sp3_7 N18 C20 C21 C22 -60.000 10.0 3 -KX1 const_sp2_sp2_5 C10 C2 C3 C4 180.000 5.0 2 -KX1 sp2_sp3_2 N1 C2 C10 C11 -90.000 10.0 6 -KX1 sp3_sp3_16 C20 C21 C22 C23 60.000 10.0 3 -KX1 sp3_sp3_25 C21 C22 C23 C24 -60.000 10.0 3 -KX1 sp3_sp3_34 C22 C23 C24 N18 60.000 10.0 3 -KX1 const_sp2_sp2_8 C2 C3 C4 C7 180.000 5.0 2 -KX1 const_12 C7 C4 N5 C6 180.000 10.0 2 -KX1 sp2_sp3_8 C3 C4 C7 C8 -90.000 10.0 6 -KX1 const_14 C17 C6 N5 C4 180.000 10.0 2 -KX1 other_tor_1 N19 C17 C6 N1 90.000 10.0 1 -KX1 sp3_sp3_43 C4 C7 C8 C9 180.000 10.0 3 -KX1 sp3_sp3_52 C7 C8 C9 N18 180.000 10.0 3 -KX1 sp3_sp3_62 C8 C9 N18 C20 -60.000 10.0 3 -KX1 sp3_sp3_70 C13 C10 C11 C12 60.000 10.0 3 -KX1 sp3_sp3_76 C11 C10 C13 C15 180.000 10.0 3 +KX1 const_0 C10 C2 N1 C6 180.000 0.0 1 +KX1 const_1 C17 C6 N1 C2 180.000 0.0 1 +KX1 sp3_sp3_1 C10 C11 C12 C14 180.000 10.0 3 +KX1 sp3_sp3_2 C11 C12 C14 C16 180.000 10.0 3 +KX1 sp3_sp3_3 C10 C13 C15 C16 180.000 10.0 3 +KX1 sp3_sp3_4 C12 C14 C16 C15 180.000 10.0 3 +KX1 sp3_sp3_5 C13 C15 C16 C14 180.000 10.0 3 +KX1 sp3_sp3_6 C21 C20 N18 C9 180.000 10.0 3 +KX1 sp3_sp3_7 C23 C24 N18 C9 -60.000 10.0 3 +KX1 sp3_sp3_8 N18 C20 C21 C22 -60.000 10.0 3 +KX1 const_2 C10 C2 C3 C4 180.000 0.0 1 +KX1 sp2_sp3_1 N1 C2 C10 C11 -90.000 20.0 6 +KX1 sp3_sp3_9 C20 C21 C22 C23 60.000 10.0 3 +KX1 sp3_sp3_10 C21 C22 C23 C24 -60.000 10.0 3 +KX1 sp3_sp3_11 C22 C23 C24 N18 60.000 10.0 3 +KX1 const_3 C2 C3 C4 C7 180.000 0.0 1 +KX1 const_4 C7 C4 N5 C6 180.000 0.0 1 +KX1 sp2_sp3_2 C3 C4 C7 C8 -90.000 20.0 6 +KX1 const_5 C17 C6 N5 C4 180.000 0.0 1 +KX1 sp3_sp3_12 C4 C7 C8 C9 180.000 10.0 3 +KX1 sp3_sp3_13 C7 C8 C9 N18 180.000 10.0 3 +KX1 sp3_sp3_14 C8 C9 N18 C20 -60.000 10.0 3 +KX1 sp3_sp3_15 C13 C10 C11 C12 60.000 10.0 3 +KX1 sp3_sp3_16 C11 C10 C13 C15 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -299,41 +360,62 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -KX1 chir_1 C10 C2 C11 C13 both -KX1 chir_2 N18 C9 C20 C24 both +KX1 chir_1 C10 C2 C11 C13 both +KX1 chir_2 N18 C9 C20 C24 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -KX1 plan-1 C10 0.020 -KX1 plan-1 C17 0.020 -KX1 plan-1 C2 0.020 -KX1 plan-1 C3 0.020 -KX1 plan-1 C4 0.020 -KX1 plan-1 C6 0.020 -KX1 plan-1 C7 0.020 -KX1 plan-1 H3 0.020 -KX1 plan-1 N1 0.020 -KX1 plan-1 N5 0.020 +KX1 plan-1 C10 0.020 +KX1 plan-1 C17 0.020 +KX1 plan-1 C2 0.020 +KX1 plan-1 C3 0.020 +KX1 plan-1 C4 0.020 +KX1 plan-1 C6 0.020 +KX1 plan-1 C7 0.020 +KX1 plan-1 H3 0.020 +KX1 plan-1 N1 0.020 +KX1 plan-1 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KX1 ring-1 N1 YES +KX1 ring-1 C2 YES +KX1 ring-1 C3 YES +KX1 ring-1 C4 YES +KX1 ring-1 N5 YES +KX1 ring-1 C6 YES +KX1 ring-2 N18 NO +KX1 ring-2 C20 NO +KX1 ring-2 C21 NO +KX1 ring-2 C22 NO +KX1 ring-2 C23 NO +KX1 ring-2 C24 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -KX1 SMILES_CANONICAL CACTVS 3.352 N#Cc1nc(CCCN2CCCCC2)cc(n1)C3CCCCCC3 -KX1 SMILES CACTVS 3.352 N#Cc1nc(CCCN2CCCCC2)cc(n1)C3CCCCCC3 -KX1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 c1c(nc(nc1C2CCCCCC2)C#N)CCCN3CCCCC3 -KX1 SMILES "OpenEye OEToolkits" 1.7.0 c1c(nc(nc1C2CCCCCC2)C#N)CCCN3CCCCC3 -KX1 InChI InChI 1.03 InChI=1S/C20H30N4/c21-16-20-22-18(11-8-14-24-12-6-3-7-13-24)15-19(23-20)17-9-4-1-2-5-10-17/h15,17H,1-14H2 -KX1 InChIKey InChI 1.03 UTNIKRVBYGTXDR-UHFFFAOYSA-N +KX1 SMILES_CANONICAL CACTVS 3.352 "N#Cc1nc(CCCN2CCCCC2)cc(n1)C3CCCCCC3" +KX1 SMILES CACTVS 3.352 "N#Cc1nc(CCCN2CCCCC2)cc(n1)C3CCCCCC3" +KX1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1c(nc(nc1C2CCCCCC2)C#N)CCCN3CCCCC3" +KX1 SMILES "OpenEye OEToolkits" 1.7.0 "c1c(nc(nc1C2CCCCCC2)C#N)CCCN3CCCCC3" +KX1 InChI InChI 1.03 "InChI=1S/C20H30N4/c21-16-20-22-18(11-8-14-24-12-6-3-7-13-24)15-19(23-20)17-9-4-1-2-5-10-17/h15,17H,1-14H2" +KX1 InChIKey InChI 1.03 UTNIKRVBYGTXDR-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KX1 acedrg 243 "dictionary generator" -KX1 acedrg_database 11 "data source" -KX1 rdkit 2017.03.2 "Chemoinformatics tool" -KX1 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KX1 acedrg 326 "dictionary generator" +KX1 acedrg_database 12 "data source" +KX1 rdkit 2023.03.3 "Chemoinformatics tool" +KX1 servalcat 0.4.120 'optimization tool' diff --git a/k/KZJ.cif b/k/KZJ.cif index ede2ce05f..9a2347a8d 100644 --- a/k/KZJ.cif +++ b/k/KZJ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,139 +7,199 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -KZJ KZJ 6-{[1-(4-cyanophenyl)-2-oxo-1,2-dihydropyridin-3-yl]amino}-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide NON-POLYMER 53 33 . -# +KZJ KZJ "6-{[1-(4-cyanophenyl)-2-oxo-1,2-dihydropyridin-3-yl]amino}-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide" NON-POLYMER 53 33 . + data_comp_KZJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KZJ N14 N NR6 0 11.623 -7.198 26.256 -KZJ C13 C CR6 0 11.000 -6.289 27.138 -KZJ C18 C CR6 0 11.029 -7.513 24.966 -KZJ C17 C CR16 0 12.826 -6.668 28.713 -KZJ C16 C CR16 0 13.421 -7.559 27.823 -KZJ C15 C CR16 0 12.807 -7.815 26.601 -KZJ C20 C CH3 0 9.231 -1.868 33.237 -KZJ C24 C CH1 0 16.416 -4.365 28.132 -KZJ C11 C C 0 15.773 -2.858 29.947 -KZJ C12 C CR6 0 11.623 -6.028 28.367 -KZJ C27 C CR16 0 10.691 -8.828 24.674 -KZJ C1 C CR16 0 10.707 -3.371 30.969 -KZJ C2 C CR6 0 11.552 -4.122 30.036 -KZJ N3 N NRD6 0 12.863 -3.845 29.895 -KZJ N4 N NT 0 13.333 -2.819 30.703 -KZJ C5 C CR56 0 12.613 -2.068 31.599 -KZJ C6 C CR6 0 11.239 -2.343 31.757 -KZJ N7 N NH1 0 11.025 -5.113 29.290 -KZJ C8 C CR5 0 14.647 -2.346 30.746 -KZJ C9 C CR15 0 14.657 -1.334 31.668 -KZJ N10 N NRD5 0 13.402 -1.143 32.211 -KZJ N19 N NH1 0 10.521 -1.617 32.617 -KZJ O21 O O 0 9.938 -5.763 26.788 -KZJ N22 N NH1 0 15.489 -3.462 28.782 -KZJ O23 O O 0 16.926 -2.714 30.354 -KZJ C25 C CH2 0 16.007 -4.995 26.845 -KZJ C26 C CH2 0 17.034 -3.918 26.853 -KZJ C28 C CR16 0 10.138 -9.143 23.441 -KZJ C29 C CR6 0 9.928 -8.143 22.492 -KZJ C30 C CR16 0 10.278 -6.826 22.791 -KZJ C31 C CR16 0 10.838 -6.514 24.022 -KZJ C32 C CSP 0 9.351 -8.467 21.212 -KZJ N33 N NSP 0 8.946 -8.748 20.174 -KZJ H39 H H 0 13.236 -6.485 29.544 -KZJ H38 H H 0 14.232 -7.987 28.050 -KZJ H37 H H 0 13.208 -8.421 26.002 -KZJ H41 H H 0 8.730 -2.504 32.716 -KZJ H42 H H 0 8.738 -1.041 33.290 -KZJ H43 H H 0 9.365 -2.217 34.126 -KZJ H45 H H 0 16.981 -4.909 28.731 -KZJ H50 H H 0 10.835 -9.509 25.320 -KZJ H34 H H 0 9.796 -3.597 31.029 -KZJ H35 H H 0 10.165 -5.218 29.381 -KZJ H36 H H 0 15.406 -0.812 31.923 -KZJ H40 H H 0 10.878 -0.854 32.850 -KZJ H44 H H 0 14.723 -3.296 28.396 -KZJ H47 H H 0 16.308 -5.908 26.672 -KZJ H46 H H 0 15.122 -4.777 26.495 -KZJ H48 H H 0 17.962 -4.172 26.685 -KZJ H49 H H 0 16.776 -3.041 26.508 -KZJ H51 H H 0 9.904 -10.034 23.249 -KZJ H52 H H 0 10.140 -6.145 22.156 -KZJ H53 H H 0 11.072 -5.616 24.227 +KZJ N14 N1 N NH0 0 12.278 -7.667 26.499 +KZJ C13 C1 C CR6 0 11.432 -6.805 27.328 +KZJ C18 C2 C CR6 0 11.708 -8.353 25.343 +KZJ C17 C3 C CR16 0 13.418 -6.251 28.625 +KZJ C16 C4 C CR16 0 14.199 -7.045 27.811 +KZJ C15 C5 C CR16 0 13.636 -7.711 26.743 +KZJ C20 C6 C CH3 0 8.723 -2.651 33.283 +KZJ C24 C7 C CH1 0 16.059 -3.038 27.669 +KZJ C11 C8 C C 0 14.963 -1.617 29.431 +KZJ C12 C9 C CR6 0 12.046 -6.094 28.365 +KZJ C27 C10 C CR16 0 10.579 -9.141 25.502 +KZJ C1 C11 C CR16 0 10.468 -3.746 30.909 +KZJ C2 C12 C CR6 0 11.426 -4.165 29.929 +KZJ N3 N2 N N20 0 12.512 -3.476 29.743 +KZJ N4 N3 N NH0 0 12.756 -2.318 30.427 +KZJ C5 C13 C CR56 0 11.891 -1.853 31.370 +KZJ C6 C14 C CR6 0 10.701 -2.580 31.651 +KZJ N7 N4 N NH1 0 11.211 -5.308 29.205 +KZJ C8 C15 C CR5 0 13.809 -1.445 30.342 +KZJ C9 C16 C CR15 0 13.561 -0.446 31.265 +KZJ N10 N5 N N20 0 12.391 -0.678 31.895 +KZJ N19 N6 N NH1 0 9.898 -2.110 32.616 +KZJ O21 O1 O O 0 10.229 -6.676 27.108 +KZJ N22 N7 N NH1 0 14.975 -2.620 28.530 +KZJ O23 O2 O O 0 15.904 -0.829 29.565 +KZJ C25 C17 C CH2 0 15.846 -3.574 26.328 +KZJ C26 C18 C CH2 0 16.397 -2.209 26.514 +KZJ C28 C19 C CR16 0 10.049 -9.831 24.418 +KZJ C29 C20 C CR6 0 10.683 -9.784 23.182 +KZJ C30 C21 C CR16 0 11.843 -9.034 23.038 +KZJ C31 C22 C CR16 0 12.375 -8.352 24.127 +KZJ C32 C23 C CSP 0 10.142 -10.506 22.060 +KZJ N33 N8 N NSP 0 9.712 -11.078 21.168 +KZJ H39 H39 H H 0 13.809 -5.791 29.335 +KZJ H38 H38 H H 0 15.122 -7.123 27.982 +KZJ H37 H37 H H 0 14.187 -8.268 26.217 +KZJ H41 H41 H H 0 7.924 -2.317 32.851 +KZJ H42 H42 H H 0 8.727 -2.376 34.212 +KZJ H43 H43 H H 0 8.736 -3.618 33.236 +KZJ H45 H45 H H 0 16.841 -3.420 28.140 +KZJ H50 H50 H H 0 10.137 -9.174 26.340 +KZJ H34 H34 H H 0 9.693 -4.265 31.041 +KZJ H35 H35 H H 0 10.382 -5.576 29.219 +KZJ H36 H36 H H 0 14.117 0.298 31.429 +KZJ H40 H40 H H 0 10.132 -1.337 32.944 +KZJ H44 H44 H H 0 14.258 -3.110 28.458 +KZJ H47 H47 H H 0 16.454 -4.273 26.015 +KZJ H46 H46 H H 0 14.925 -3.655 26.010 +KZJ H48 H48 H H 0 15.806 -1.464 26.286 +KZJ H49 H49 H H 0 17.344 -2.066 26.315 +KZJ H51 H51 H H 0 9.260 -10.338 24.526 +KZJ H52 H52 H H 0 12.281 -8.995 22.203 +KZJ H53 H53 H H 0 13.155 -7.826 24.012 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KZJ N14 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]O){1|N<3>,3|C<3>,3|H<1>} +KZJ C13 C[6a](C[6a]C[6a]N)(N[6a]C[6a]2)(O){2|H<1>,3|C<3>} +KZJ C18 C[6a](C[6a]C[6a]H)2(N[6a]C[6a]2){1|O<1>,3|C<3>,3|H<1>} +KZJ C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,1|N<3>,1|O<1>} +KZJ C16 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|N<3>,2|C<3>} +KZJ C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a]2)(H){1|H<1>,1|O<1>,3|C<3>} +KZJ C20 C(NC[6]H)(H)3 +KZJ C24 C[3](C[3]C[3]HH)2(NCH)(H) +KZJ C11 C(C[5a]N[5a,6]C[5a])(NC[3]H)(O) +KZJ C12 C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(NC[6]H){1|H<1>,2|C<3>} +KZJ C27 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +KZJ C1 C[6](C[6]C[5a,6]N)(C[6]N[6]N)(H){1|N<2>,1|N<3>} +KZJ C2 C[6](N[6]N[5a,6])(C[6]C[6]H)(NC[6a]H){1|N<3>,2|C<3>} +KZJ N3 N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]N){1|H<1>,1|N<2>,3|C<3>} +KZJ N4 N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]){1|C<3>,1|H<1>,2|N<3>} +KZJ C5 C[5a,6](N[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]N){2|C<3>,2|H<1>} +KZJ C6 C[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]H)(NCH){1|N<2>,1|N<3>,2|C<3>} +KZJ N7 N(C[6]C[6]N[6])(C[6a]C[6a]2)(H) +KZJ C8 C[5a](N[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CNO){2|C<3>} +KZJ C9 C[5a](C[5a]N[5a,6]C)(N[5a]C[5a,6])(H){1|C<3>,1|N<2>} +KZJ N10 N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H){1|N<2>,1|N<3>,2|C<3>} +KZJ N19 N(C[6]C[5a,6]C[6])(CH3)(H) +KZJ O21 O(C[6a]C[6a]N[6a]) +KZJ N22 N(C[3]C[3]2H)(CC[5a]O)(H) +KZJ O23 O(CC[5a]N) +KZJ C25 C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2 +KZJ C26 C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2 +KZJ C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +KZJ C29 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +KZJ C30 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +KZJ C31 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +KZJ C32 C(C[6a]C[6a]2)(N) +KZJ N33 N(CC[6a]) +KZJ H39 H(C[6a]C[6a]2) +KZJ H38 H(C[6a]C[6a]2) +KZJ H37 H(C[6a]C[6a]N[6a]) +KZJ H41 H(CHHN) +KZJ H42 H(CHHN) +KZJ H43 H(CHHN) +KZJ H45 H(C[3]C[3]2N) +KZJ H50 H(C[6a]C[6a]2) +KZJ H34 H(C[6]C[6]2) +KZJ H35 H(NC[6a]C[6]) +KZJ H36 H(C[5a]C[5a]N[5a]) +KZJ H40 H(NC[6]C) +KZJ H44 H(NC[3]C) +KZJ H47 H(C[3]C[3]2H) +KZJ H46 H(C[3]C[3]2H) +KZJ H48 H(C[3]C[3]2H) +KZJ H49 H(C[3]C[3]2H) +KZJ H51 H(C[6a]C[6a]2) +KZJ H52 H(C[6a]C[6a]2) +KZJ H53 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KZJ C32 N33 TRIPLE n 1.149 0.0200 1.149 0.0200 -KZJ C29 C32 SINGLE n 1.441 0.0112 1.441 0.0112 -KZJ C29 C30 DOUBLE y 1.392 0.0100 1.392 0.0100 -KZJ C30 C31 SINGLE y 1.384 0.0100 1.384 0.0100 -KZJ C28 C29 SINGLE y 1.392 0.0100 1.392 0.0100 -KZJ C18 C31 DOUBLE y 1.383 0.0100 1.383 0.0100 -KZJ C27 C28 DOUBLE y 1.384 0.0100 1.384 0.0100 -KZJ C18 C27 SINGLE y 1.383 0.0100 1.383 0.0100 -KZJ N14 C18 SINGLE n 1.450 0.0100 1.450 0.0100 -KZJ N14 C15 SINGLE y 1.374 0.0100 1.374 0.0100 -KZJ C16 C15 DOUBLE y 1.380 0.0200 1.380 0.0200 -KZJ N14 C13 SINGLE y 1.403 0.0100 1.403 0.0100 -KZJ C25 C26 SINGLE n 1.486 0.0159 1.486 0.0159 -KZJ C24 C25 SINGLE n 1.490 0.0100 1.490 0.0100 -KZJ C24 C26 SINGLE n 1.490 0.0100 1.490 0.0100 -KZJ C17 C16 SINGLE y 1.390 0.0100 1.390 0.0100 -KZJ C13 O21 DOUBLE n 1.233 0.0126 1.233 0.0126 -KZJ C13 C12 SINGLE y 1.394 0.0130 1.394 0.0130 -KZJ C24 N22 SINGLE n 1.443 0.0200 1.443 0.0200 -KZJ C17 C12 DOUBLE y 1.398 0.0146 1.398 0.0146 -KZJ C12 N7 SINGLE n 1.425 0.0112 1.425 0.0112 -KZJ C11 N22 SINGLE n 1.340 0.0100 1.340 0.0100 -KZJ C2 N7 SINGLE n 1.338 0.0122 1.338 0.0122 -KZJ C2 N3 DOUBLE y 1.327 0.0200 1.327 0.0200 -KZJ N3 N4 SINGLE y 1.389 0.0100 1.389 0.0100 -KZJ C11 O23 DOUBLE n 1.231 0.0100 1.231 0.0100 -KZJ C11 C8 SINGLE n 1.470 0.0109 1.470 0.0109 -KZJ C1 C2 SINGLE y 1.430 0.0200 1.430 0.0200 -KZJ N4 C8 SINGLE y 1.413 0.0200 1.413 0.0200 -KZJ N4 C5 SINGLE y 1.380 0.0200 1.380 0.0200 -KZJ C8 C9 DOUBLE y 1.371 0.0104 1.371 0.0104 -KZJ C1 C6 DOUBLE y 1.380 0.0148 1.380 0.0148 -KZJ C5 C6 SINGLE y 1.406 0.0100 1.406 0.0100 -KZJ C5 N10 DOUBLE y 1.345 0.0200 1.345 0.0200 -KZJ C6 N19 SINGLE n 1.328 0.0120 1.328 0.0120 -KZJ C9 N10 SINGLE y 1.375 0.0145 1.375 0.0145 -KZJ C20 N19 SINGLE n 1.450 0.0100 1.450 0.0100 -KZJ C17 H39 SINGLE n 1.082 0.0130 0.945 0.0100 -KZJ C16 H38 SINGLE n 1.082 0.0130 0.945 0.0172 -KZJ C15 H37 SINGLE n 1.082 0.0130 0.942 0.0100 -KZJ C20 H41 SINGLE n 1.089 0.0100 0.964 0.0100 -KZJ C20 H42 SINGLE n 1.089 0.0100 0.964 0.0100 -KZJ C20 H43 SINGLE n 1.089 0.0100 0.964 0.0100 -KZJ C24 H45 SINGLE n 1.089 0.0100 0.987 0.0159 -KZJ C27 H50 SINGLE n 1.082 0.0130 0.950 0.0100 -KZJ C1 H34 SINGLE n 1.082 0.0130 0.942 0.0156 -KZJ N7 H35 SINGLE n 1.016 0.0100 0.870 0.0200 -KZJ C9 H36 SINGLE n 1.082 0.0130 0.949 0.0200 -KZJ N19 H40 SINGLE n 1.016 0.0100 0.872 0.0200 -KZJ N22 H44 SINGLE n 1.016 0.0100 0.872 0.0200 -KZJ C25 H47 SINGLE n 1.089 0.0100 0.977 0.0155 -KZJ C25 H46 SINGLE n 1.089 0.0100 0.977 0.0155 -KZJ C26 H48 SINGLE n 1.089 0.0100 0.977 0.0155 -KZJ C26 H49 SINGLE n 1.089 0.0100 0.977 0.0155 -KZJ C28 H51 SINGLE n 1.082 0.0130 0.941 0.0168 -KZJ C30 H52 SINGLE n 1.082 0.0130 0.941 0.0168 -KZJ C31 H53 SINGLE n 1.082 0.0130 0.950 0.0100 +KZJ C32 N33 TRIPLE n 1.143 0.0104 1.143 0.0104 +KZJ C29 C32 SINGLE n 1.440 0.0107 1.440 0.0107 +KZJ C29 C30 DOUBLE y 1.392 0.0100 1.392 0.0100 +KZJ C30 C31 SINGLE y 1.390 0.0108 1.390 0.0108 +KZJ C28 C29 SINGLE y 1.392 0.0100 1.392 0.0100 +KZJ C18 C31 DOUBLE y 1.380 0.0100 1.380 0.0100 +KZJ C27 C28 DOUBLE y 1.390 0.0108 1.390 0.0108 +KZJ C18 C27 SINGLE y 1.380 0.0100 1.380 0.0100 +KZJ N14 C18 SINGLE n 1.447 0.0100 1.447 0.0100 +KZJ N14 C15 SINGLE y 1.376 0.0100 1.376 0.0100 +KZJ C16 C15 DOUBLE y 1.378 0.0159 1.378 0.0159 +KZJ N14 C13 SINGLE y 1.445 0.0200 1.445 0.0200 +KZJ C25 C26 SINGLE n 1.484 0.0200 1.484 0.0200 +KZJ C24 C25 SINGLE n 1.455 0.0200 1.455 0.0200 +KZJ C24 C26 SINGLE n 1.455 0.0200 1.455 0.0200 +KZJ C17 C16 SINGLE y 1.378 0.0124 1.378 0.0124 +KZJ C13 O21 DOUBLE n 1.229 0.0114 1.229 0.0114 +KZJ C13 C12 SINGLE y 1.400 0.0145 1.400 0.0145 +KZJ C24 N22 SINGLE n 1.441 0.0100 1.441 0.0100 +KZJ C17 C12 DOUBLE y 1.402 0.0129 1.402 0.0129 +KZJ C12 N7 SINGLE n 1.413 0.0112 1.413 0.0112 +KZJ C11 N22 SINGLE n 1.341 0.0107 1.341 0.0107 +KZJ C2 N7 SINGLE n 1.344 0.0189 1.344 0.0189 +KZJ C2 N3 DOUBLE n 1.297 0.0100 1.297 0.0100 +KZJ N3 N4 SINGLE n 1.366 0.0100 1.366 0.0100 +KZJ C11 O23 DOUBLE n 1.232 0.0107 1.232 0.0107 +KZJ C11 C8 SINGLE n 1.474 0.0122 1.474 0.0122 +KZJ C1 C2 SINGLE n 1.412 0.0200 1.412 0.0200 +KZJ N4 C8 SINGLE y 1.376 0.0200 1.376 0.0200 +KZJ N4 C5 SINGLE y 1.361 0.0154 1.361 0.0154 +KZJ C8 C9 DOUBLE y 1.381 0.0200 1.381 0.0200 +KZJ C1 C6 DOUBLE n 1.378 0.0162 1.378 0.0162 +KZJ C5 C6 SINGLE n 1.410 0.0150 1.410 0.0150 +KZJ C5 N10 DOUBLE y 1.375 0.0189 1.375 0.0189 +KZJ C6 N19 SINGLE n 1.332 0.0100 1.332 0.0100 +KZJ C9 N10 SINGLE y 1.342 0.0200 1.342 0.0200 +KZJ C20 N19 SINGLE n 1.451 0.0100 1.451 0.0100 +KZJ C17 H39 SINGLE n 1.085 0.0150 0.933 0.0200 +KZJ C16 H38 SINGLE n 1.085 0.0150 0.942 0.0182 +KZJ C15 H37 SINGLE n 1.085 0.0150 0.944 0.0100 +KZJ C20 H41 SINGLE n 1.092 0.0100 0.968 0.0118 +KZJ C20 H42 SINGLE n 1.092 0.0100 0.968 0.0118 +KZJ C20 H43 SINGLE n 1.092 0.0100 0.968 0.0118 +KZJ C24 H45 SINGLE n 1.092 0.0100 0.990 0.0200 +KZJ C27 H50 SINGLE n 1.085 0.0150 0.948 0.0100 +KZJ C1 H34 SINGLE n 1.085 0.0150 0.942 0.0196 +KZJ N7 H35 SINGLE n 1.013 0.0120 0.869 0.0200 +KZJ C9 H36 SINGLE n 1.085 0.0150 0.943 0.0200 +KZJ N19 H40 SINGLE n 1.013 0.0120 0.870 0.0200 +KZJ N22 H44 SINGLE n 1.013 0.0120 0.871 0.0200 +KZJ C25 H47 SINGLE n 1.092 0.0100 0.978 0.0132 +KZJ C25 H46 SINGLE n 1.092 0.0100 0.978 0.0132 +KZJ C26 H48 SINGLE n 1.092 0.0100 0.978 0.0132 +KZJ C26 H49 SINGLE n 1.092 0.0100 0.978 0.0132 +KZJ C28 H51 SINGLE n 1.085 0.0150 0.944 0.0152 +KZJ C30 H52 SINGLE n 1.085 0.0150 0.944 0.0152 +KZJ C31 H53 SINGLE n 1.085 0.0150 0.948 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -148,102 +207,103 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KZJ C18 N14 C15 119.668 1.50 -KZJ C18 N14 C13 119.129 1.50 -KZJ C15 N14 C13 121.203 1.50 -KZJ N14 C13 O21 116.538 1.80 -KZJ N14 C13 C12 119.113 3.00 -KZJ O21 C13 C12 124.349 2.00 -KZJ C31 C18 C27 120.517 1.50 -KZJ C31 C18 N14 119.742 1.50 -KZJ C27 C18 N14 119.742 1.50 -KZJ C16 C17 C12 119.235 1.50 -KZJ C16 C17 H39 120.617 1.50 -KZJ C12 C17 H39 120.149 1.50 -KZJ C15 C16 C17 118.760 1.50 -KZJ C15 C16 H38 120.760 1.50 -KZJ C17 C16 H38 120.481 1.50 -KZJ N14 C15 C16 120.522 1.50 -KZJ N14 C15 H37 119.739 1.50 -KZJ C16 C15 H37 119.738 1.50 -KZJ N19 C20 H41 109.478 1.50 -KZJ N19 C20 H42 109.478 1.50 -KZJ N19 C20 H43 109.478 1.50 -KZJ H41 C20 H42 109.459 1.50 -KZJ H41 C20 H43 109.459 1.50 -KZJ H42 C20 H43 109.459 1.50 -KZJ C25 C24 C26 60.272 1.50 -KZJ C25 C24 N22 118.171 2.10 -KZJ C25 C24 H45 116.756 1.50 -KZJ C26 C24 N22 118.171 2.10 -KZJ C26 C24 H45 116.756 1.50 -KZJ N22 C24 H45 116.114 1.50 -KZJ N22 C11 O23 122.582 1.58 -KZJ N22 C11 C8 116.713 2.63 -KZJ O23 C11 C8 120.705 1.84 -KZJ C13 C12 C17 121.168 1.50 -KZJ C13 C12 N7 119.674 2.92 -KZJ C17 C12 N7 119.158 2.62 -KZJ C28 C27 C18 119.589 1.50 -KZJ C28 C27 H50 120.295 1.50 -KZJ C18 C27 H50 120.116 1.50 -KZJ C2 C1 C6 119.734 1.50 -KZJ C2 C1 H34 119.626 2.56 -KZJ C6 C1 H34 120.640 1.50 -KZJ N7 C2 N3 118.079 1.93 -KZJ N7 C2 C1 120.084 2.97 -KZJ N3 C2 C1 121.837 1.66 -KZJ C2 N3 N4 115.193 1.50 -KZJ N3 N4 C8 124.514 1.50 -KZJ N3 N4 C5 128.423 1.50 -KZJ C8 N4 C5 107.156 1.50 -KZJ N4 C5 C6 119.831 1.50 -KZJ N4 C5 N10 110.281 1.50 -KZJ C6 C5 N10 129.888 1.50 -KZJ C1 C6 C5 117.079 1.50 -KZJ C1 C6 N19 120.206 3.00 -KZJ C5 C6 N19 122.715 3.00 -KZJ C12 N7 C2 128.340 3.00 -KZJ C12 N7 H35 116.146 2.79 -KZJ C2 N7 H35 115.514 3.00 -KZJ C11 C8 N4 124.045 2.37 -KZJ C11 C8 C9 127.132 3.00 -KZJ N4 C8 C9 108.823 1.70 -KZJ C8 C9 N10 111.478 1.50 -KZJ C8 C9 H36 126.202 3.00 -KZJ N10 C9 H36 122.320 1.67 -KZJ C5 N10 C9 103.357 1.50 -KZJ C6 N19 C20 125.458 3.00 -KZJ C6 N19 H40 116.740 2.72 -KZJ C20 N19 H40 117.802 3.00 -KZJ C24 N22 C11 121.907 2.85 -KZJ C24 N22 H44 119.320 1.50 -KZJ C11 N22 H44 118.774 2.02 -KZJ C26 C25 C24 60.005 1.50 -KZJ C26 C25 H47 117.795 1.50 -KZJ C26 C25 H46 117.795 1.50 -KZJ C24 C25 H47 117.644 1.50 -KZJ C24 C25 H46 117.644 1.50 -KZJ H47 C25 H46 115.138 1.50 -KZJ C25 C26 C24 60.005 1.50 -KZJ C25 C26 H48 117.795 1.50 -KZJ C25 C26 H49 117.795 1.50 -KZJ C24 C26 H48 117.644 1.50 -KZJ C24 C26 H49 117.644 1.50 -KZJ H48 C26 H49 115.138 1.50 -KZJ C29 C28 C27 120.199 1.50 -KZJ C29 C28 H51 120.136 1.50 -KZJ C27 C28 H51 119.665 1.50 -KZJ C32 C29 C30 120.046 1.50 -KZJ C32 C29 C28 120.046 1.50 -KZJ C30 C29 C28 119.908 1.50 -KZJ C29 C30 C31 120.199 1.50 -KZJ C29 C30 H52 120.136 1.50 -KZJ C31 C30 H52 119.665 1.50 -KZJ C30 C31 C18 119.589 1.50 -KZJ C30 C31 H53 120.295 1.50 -KZJ C18 C31 H53 120.116 1.50 -KZJ N33 C32 C29 177.968 1.50 +KZJ C18 N14 C15 119.368 2.04 +KZJ C18 N14 C13 119.191 1.50 +KZJ C15 N14 C13 121.441 1.50 +KZJ N14 C13 O21 117.153 3.00 +KZJ N14 C13 C12 118.273 3.00 +KZJ O21 C13 C12 124.574 3.00 +KZJ C31 C18 C27 120.688 1.50 +KZJ C31 C18 N14 119.656 1.50 +KZJ C27 C18 N14 119.656 1.50 +KZJ C16 C17 C12 119.453 1.50 +KZJ C16 C17 H39 120.495 1.50 +KZJ C12 C17 H39 120.044 1.50 +KZJ C15 C16 C17 118.933 1.50 +KZJ C15 C16 H38 120.680 1.50 +KZJ C17 C16 H38 120.388 1.50 +KZJ N14 C15 C16 120.686 1.50 +KZJ N14 C15 H37 119.694 1.50 +KZJ C16 C15 H37 119.620 1.50 +KZJ N19 C20 H41 109.476 1.50 +KZJ N19 C20 H42 109.476 1.50 +KZJ N19 C20 H43 109.476 1.50 +KZJ H41 C20 H42 109.462 1.50 +KZJ H41 C20 H43 109.462 1.50 +KZJ H42 C20 H43 109.462 1.50 +KZJ C25 C24 C26 60.786 1.86 +KZJ C25 C24 N22 119.498 3.00 +KZJ C25 C24 H45 115.302 2.37 +KZJ C26 C24 N22 119.498 3.00 +KZJ C26 C24 H45 115.302 2.37 +KZJ N22 C24 H45 115.481 1.50 +KZJ N22 C11 O23 121.482 2.42 +KZJ N22 C11 C8 118.944 3.00 +KZJ O23 C11 C8 119.573 3.00 +KZJ C13 C12 C17 121.223 1.91 +KZJ C13 C12 N7 119.696 3.00 +KZJ C17 C12 N7 119.080 3.00 +KZJ C28 C27 C18 119.464 1.50 +KZJ C28 C27 H50 120.323 1.50 +KZJ C18 C27 H50 120.213 1.50 +KZJ C2 C1 C6 119.496 2.73 +KZJ C2 C1 H34 120.218 3.00 +KZJ C6 C1 H34 120.286 3.00 +KZJ N7 C2 N3 120.088 2.35 +KZJ N7 C2 C1 118.440 3.00 +KZJ N3 C2 C1 121.472 1.50 +KZJ C2 N3 N4 118.449 2.79 +KZJ N3 N4 C8 130.418 2.19 +KZJ N3 N4 C5 121.735 1.94 +KZJ C8 N4 C5 107.847 2.73 +KZJ N4 C5 C6 119.756 1.50 +KZJ N4 C5 N10 108.868 3.00 +KZJ C6 C5 N10 131.376 1.50 +KZJ C1 C6 C5 119.093 2.90 +KZJ C1 C6 N19 119.109 3.00 +KZJ C5 C6 N19 121.798 3.00 +KZJ C12 N7 C2 128.454 3.00 +KZJ C12 N7 H35 116.351 3.00 +KZJ C2 N7 H35 115.195 3.00 +KZJ C11 C8 N4 123.416 3.00 +KZJ C11 C8 C9 128.385 3.00 +KZJ N4 C8 C9 108.199 2.19 +KZJ C8 C9 N10 109.525 3.00 +KZJ C8 C9 H36 125.948 3.00 +KZJ N10 C9 H36 124.527 1.50 +KZJ C5 N10 C9 105.561 1.70 +KZJ C6 N19 C20 125.342 3.00 +KZJ C6 N19 H40 117.295 3.00 +KZJ C20 N19 H40 117.364 3.00 +KZJ C24 N22 C11 123.611 3.00 +KZJ C24 N22 H44 117.400 3.00 +KZJ C11 N22 H44 118.989 3.00 +KZJ C26 C25 C24 59.607 1.50 +KZJ C26 C25 H47 117.837 1.50 +KZJ C26 C25 H46 117.837 1.50 +KZJ C24 C25 H47 117.784 1.50 +KZJ C24 C25 H46 117.784 1.50 +KZJ H47 C25 H46 114.989 1.50 +KZJ C25 C26 C24 59.607 1.50 +KZJ C25 C26 H48 117.837 1.50 +KZJ C25 C26 H49 117.837 1.50 +KZJ C24 C26 H48 117.784 1.50 +KZJ C24 C26 H49 117.784 1.50 +KZJ H48 C26 H49 114.989 1.50 +KZJ C29 C28 C27 120.224 1.50 +KZJ C29 C28 H51 120.087 1.50 +KZJ C27 C28 H51 119.689 1.50 +KZJ C32 C29 C30 120.032 1.50 +KZJ C32 C29 C28 120.032 1.50 +KZJ C30 C29 C28 119.935 1.50 +KZJ C29 C30 C31 120.224 1.50 +KZJ C29 C30 H52 120.087 1.50 +KZJ C31 C30 H52 119.689 1.50 +KZJ C30 C31 C18 119.464 1.50 +KZJ C30 C31 H53 120.323 1.50 +KZJ C18 C31 H53 120.213 1.50 +KZJ N33 C32 C29 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -254,39 +314,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KZJ const_64 O21 C13 N14 C18 0.000 10.0 2 -KZJ sp2_sp2_15 C27 C18 N14 C15 0.000 5.0 2 -KZJ const_sp2_sp2_2 C16 C15 N14 C18 180.000 5.0 2 -KZJ const_37 C18 C27 C28 C29 0.000 10.0 2 -KZJ sp2_sp2_2 C6 C1 C2 N7 180.000 5.0 2 -KZJ sp2_sp2_37 C1 C6 N19 C20 180.000 5.0 2 -KZJ sp2_sp2_6 N7 C2 N3 N4 180.000 5.0 2 -KZJ sp2_sp2_30 N22 C11 C8 C9 0.000 5.0 2 -KZJ sp2_sp2_8 C2 N3 N4 C8 180.000 5.0 2 -KZJ const_41 C6 C5 N4 N3 0.000 10.0 2 -KZJ const_50 N4 C8 C9 H36 180.000 10.0 2 -KZJ sp2_sp2_10 N4 C5 C6 N19 180.000 5.0 2 -KZJ other_tor_1 N33 C32 C29 C30 90.000 10.0 1 -KZJ sp2_sp2_40 C5 C6 N19 H40 180.000 5.0 2 -KZJ const_53 C8 C9 N10 C5 0.000 10.0 2 -KZJ const_55 N4 C5 N10 C9 0.000 10.0 2 -KZJ const_20 N7 C12 C13 O21 0.000 10.0 2 -KZJ const_34 C27 C28 C29 C32 180.000 10.0 2 -KZJ const_31 C32 C29 C30 C31 180.000 10.0 2 -KZJ const_57 C31 C18 C27 C28 0.000 10.0 2 -KZJ const_25 C29 C30 C31 C18 0.000 10.0 2 -KZJ const_59 N14 C18 C27 C28 180.000 10.0 2 -KZJ const_21 C27 C18 C31 C30 0.000 10.0 2 -KZJ const_sp2_sp2_9 C15 C16 C17 C12 0.000 5.0 2 -KZJ const_15 N7 C12 C17 C16 180.000 10.0 2 -KZJ const_sp2_sp2_5 N14 C15 C16 C17 0.000 5.0 2 -KZJ sp2_sp3_10 H40 N19 C20 H41 180.000 10.0 6 -KZJ sp2_sp3_5 H44 N22 C24 C25 -60.000 10.0 6 -KZJ sp3_sp3_1 N22 C24 C25 C26 60.000 10.0 3 -KZJ sp3_sp3_25 H45 C24 C26 C25 -60.000 10.0 3 -KZJ sp2_sp2_32 O23 C11 C8 C9 180.000 5.0 2 -KZJ sp2_sp2_26 C1 C2 N7 H35 0.000 5.0 2 -KZJ sp2_sp2_20 C17 C12 N7 H35 180.000 5.0 2 +KZJ const_0 O21 C13 N14 C18 0.000 0.0 1 +KZJ sp2_sp2_1 C31 C18 N14 C15 180.000 5.0 2 +KZJ const_1 C16 C15 N14 C18 180.000 0.0 1 +KZJ const_2 C18 C27 C28 C29 0.000 0.0 1 +KZJ sp2_sp2_2 C6 C1 C2 N7 180.000 5.0 1 +KZJ sp2_sp2_3 H34 C1 C6 C5 180.000 5.0 1 +KZJ sp2_sp2_4 N7 C2 N3 N4 180.000 5.0 1 +KZJ sp2_sp2_5 N3 C2 N7 H35 180.000 5.0 2 +KZJ sp2_sp2_6 C2 N3 N4 C8 180.000 5.0 1 +KZJ const_3 C6 C5 N4 N3 0.000 0.0 1 +KZJ const_4 C11 C8 N4 N3 0.000 0.0 1 +KZJ sp2_sp2_7 N4 C5 C6 N19 180.000 5.0 1 +KZJ const_5 N4 C5 N10 C9 0.000 0.0 1 +KZJ sp2_sp2_8 C1 C6 N19 H40 0.000 5.0 2 +KZJ const_6 C11 C8 C9 N10 180.000 0.0 1 +KZJ const_7 C8 C9 N10 C5 0.000 0.0 1 +KZJ const_8 N7 C12 C13 O21 0.000 0.0 1 +KZJ const_9 C27 C28 C29 C32 180.000 0.0 1 +KZJ const_10 C32 C29 C30 C31 180.000 0.0 1 +KZJ const_11 C29 C30 C31 C18 0.000 0.0 1 +KZJ const_12 C31 C18 C27 C28 0.000 0.0 1 +KZJ const_13 C27 C18 C31 C30 0.000 0.0 1 +KZJ const_14 C15 C16 C17 C12 0.000 0.0 1 +KZJ const_15 N7 C12 C17 C16 180.000 0.0 1 +KZJ const_16 N14 C15 C16 C17 0.000 0.0 1 +KZJ sp2_sp3_1 C6 N19 C20 H42 120.000 20.0 6 +KZJ sp2_sp3_2 C11 N22 C24 H45 -120.000 20.0 6 +KZJ sp3_sp3_1 N22 C24 C25 C26 60.000 10.0 3 +KZJ sp3_sp3_2 N22 C24 C26 H48 180.000 10.0 3 +KZJ sp2_sp2_9 N22 C11 C8 C9 0.000 5.0 2 +KZJ sp2_sp2_10 O23 C11 N22 H44 180.000 5.0 2 +KZJ sp2_sp2_11 C13 C12 N7 H35 0.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -295,85 +355,127 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -KZJ chir_1 C24 N22 C25 C26 both +KZJ chir_1 C24 N22 C25 C26 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -KZJ plan-1 C1 0.020 -KZJ plan-1 C11 0.020 -KZJ plan-1 C2 0.020 -KZJ plan-1 C5 0.020 -KZJ plan-1 C6 0.020 -KZJ plan-1 C8 0.020 -KZJ plan-1 C9 0.020 -KZJ plan-1 H34 0.020 -KZJ plan-1 H36 0.020 -KZJ plan-1 N10 0.020 -KZJ plan-1 N19 0.020 -KZJ plan-1 N3 0.020 -KZJ plan-1 N4 0.020 -KZJ plan-1 N7 0.020 -KZJ plan-2 C12 0.020 -KZJ plan-2 C13 0.020 -KZJ plan-2 C15 0.020 -KZJ plan-2 C16 0.020 -KZJ plan-2 C17 0.020 -KZJ plan-2 C18 0.020 -KZJ plan-2 H37 0.020 -KZJ plan-2 H38 0.020 -KZJ plan-2 H39 0.020 -KZJ plan-2 N14 0.020 -KZJ plan-2 N7 0.020 -KZJ plan-2 O21 0.020 -KZJ plan-3 C18 0.020 -KZJ plan-3 C27 0.020 -KZJ plan-3 C28 0.020 -KZJ plan-3 C29 0.020 -KZJ plan-3 C30 0.020 -KZJ plan-3 C31 0.020 -KZJ plan-3 C32 0.020 -KZJ plan-3 H50 0.020 -KZJ plan-3 H51 0.020 -KZJ plan-3 H52 0.020 -KZJ plan-3 H53 0.020 -KZJ plan-3 N14 0.020 -KZJ plan-4 C11 0.020 -KZJ plan-4 C8 0.020 -KZJ plan-4 N22 0.020 -KZJ plan-4 O23 0.020 -KZJ plan-5 C12 0.020 -KZJ plan-5 C2 0.020 -KZJ plan-5 H35 0.020 -KZJ plan-5 N7 0.020 -KZJ plan-6 C20 0.020 -KZJ plan-6 C6 0.020 -KZJ plan-6 H40 0.020 -KZJ plan-6 N19 0.020 -KZJ plan-7 C11 0.020 -KZJ plan-7 C24 0.020 -KZJ plan-7 H44 0.020 -KZJ plan-7 N22 0.020 +KZJ plan-1 C12 0.020 +KZJ plan-1 C13 0.020 +KZJ plan-1 C15 0.020 +KZJ plan-1 C16 0.020 +KZJ plan-1 C17 0.020 +KZJ plan-1 C18 0.020 +KZJ plan-1 H37 0.020 +KZJ plan-1 H38 0.020 +KZJ plan-1 H39 0.020 +KZJ plan-1 N14 0.020 +KZJ plan-1 N7 0.020 +KZJ plan-1 O21 0.020 +KZJ plan-2 C18 0.020 +KZJ plan-2 C27 0.020 +KZJ plan-2 C28 0.020 +KZJ plan-2 C29 0.020 +KZJ plan-2 C30 0.020 +KZJ plan-2 C31 0.020 +KZJ plan-2 C32 0.020 +KZJ plan-2 H50 0.020 +KZJ plan-2 H51 0.020 +KZJ plan-2 H52 0.020 +KZJ plan-2 H53 0.020 +KZJ plan-2 N14 0.020 +KZJ plan-3 C11 0.020 +KZJ plan-3 C5 0.020 +KZJ plan-3 C6 0.020 +KZJ plan-3 C8 0.020 +KZJ plan-3 C9 0.020 +KZJ plan-3 H36 0.020 +KZJ plan-3 N10 0.020 +KZJ plan-3 N3 0.020 +KZJ plan-3 N4 0.020 +KZJ plan-4 C11 0.020 +KZJ plan-4 C8 0.020 +KZJ plan-4 N22 0.020 +KZJ plan-4 O23 0.020 +KZJ plan-5 C1 0.020 +KZJ plan-5 C2 0.020 +KZJ plan-5 C6 0.020 +KZJ plan-5 H34 0.020 +KZJ plan-6 C1 0.020 +KZJ plan-6 C2 0.020 +KZJ plan-6 N3 0.020 +KZJ plan-6 N7 0.020 +KZJ plan-7 C1 0.020 +KZJ plan-7 C5 0.020 +KZJ plan-7 C6 0.020 +KZJ plan-7 N19 0.020 +KZJ plan-8 C12 0.020 +KZJ plan-8 C2 0.020 +KZJ plan-8 H35 0.020 +KZJ plan-8 N7 0.020 +KZJ plan-9 C20 0.020 +KZJ plan-9 C6 0.020 +KZJ plan-9 H40 0.020 +KZJ plan-9 N19 0.020 +KZJ plan-10 C11 0.020 +KZJ plan-10 C24 0.020 +KZJ plan-10 H44 0.020 +KZJ plan-10 N22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KZJ ring-1 N14 YES +KZJ ring-1 C13 YES +KZJ ring-1 C17 YES +KZJ ring-1 C16 YES +KZJ ring-1 C15 YES +KZJ ring-1 C12 YES +KZJ ring-2 C18 YES +KZJ ring-2 C27 YES +KZJ ring-2 C28 YES +KZJ ring-2 C29 YES +KZJ ring-2 C30 YES +KZJ ring-2 C31 YES +KZJ ring-3 C1 NO +KZJ ring-3 C2 NO +KZJ ring-3 N3 NO +KZJ ring-3 N4 NO +KZJ ring-3 C5 NO +KZJ ring-3 C6 NO +KZJ ring-4 N4 YES +KZJ ring-4 C5 YES +KZJ ring-4 C8 YES +KZJ ring-4 C9 YES +KZJ ring-4 N10 YES +KZJ ring-5 C24 NO +KZJ ring-5 C25 NO +KZJ ring-5 C26 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -KZJ SMILES ACDLabs 12.01 N1(C(=O)C(=CC=C1)Nc2cc(c4n(n2)c(C(=O)NC3CC3)cn4)NC)c5ccc(cc5)C#N -KZJ InChI InChI 1.03 InChI=1S/C23H20N8O2/c1-25-18-11-20(29-31-19(13-26-21(18)31)22(32)27-15-6-7-15)28-17-3-2-10-30(23(17)33)16-8-4-14(12-24)5-9-16/h2-5,8-11,13,15,25H,6-7H2,1H3,(H,27,32)(H,28,29) -KZJ InChIKey InChI 1.03 LMOIQLXOGZDGRD-UHFFFAOYSA-N -KZJ SMILES_CANONICAL CACTVS 3.385 CNc1cc(NC2=CC=CN(C2=O)c3ccc(cc3)C#N)nn4c(cnc14)C(=O)NC5CC5 -KZJ SMILES CACTVS 3.385 CNc1cc(NC2=CC=CN(C2=O)c3ccc(cc3)C#N)nn4c(cnc14)C(=O)NC5CC5 -KZJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CNc1cc(nn2c1ncc2C(=O)NC3CC3)NC4=CC=CN(C4=O)c5ccc(cc5)C#N -KZJ SMILES "OpenEye OEToolkits" 2.0.7 CNc1cc(nn2c1ncc2C(=O)NC3CC3)NC4=CC=CN(C4=O)c5ccc(cc5)C#N +KZJ SMILES ACDLabs 12.01 "N1(C(=O)C(=CC=C1)Nc2cc(c4n(n2)c(C(=O)NC3CC3)cn4)NC)c5ccc(cc5)C#N" +KZJ InChI InChI 1.03 "InChI=1S/C23H20N8O2/c1-25-18-11-20(29-31-19(13-26-21(18)31)22(32)27-15-6-7-15)28-17-3-2-10-30(23(17)33)16-8-4-14(12-24)5-9-16/h2-5,8-11,13,15,25H,6-7H2,1H3,(H,27,32)(H,28,29)" +KZJ InChIKey InChI 1.03 LMOIQLXOGZDGRD-UHFFFAOYSA-N +KZJ SMILES_CANONICAL CACTVS 3.385 "CNc1cc(NC2=CC=CN(C2=O)c3ccc(cc3)C#N)nn4c(cnc14)C(=O)NC5CC5" +KZJ SMILES CACTVS 3.385 "CNc1cc(NC2=CC=CN(C2=O)c3ccc(cc3)C#N)nn4c(cnc14)C(=O)NC5CC5" +KZJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNc1cc(nn2c1ncc2C(=O)NC3CC3)NC4=CC=CN(C4=O)c5ccc(cc5)C#N" +KZJ SMILES "OpenEye OEToolkits" 2.0.7 "CNc1cc(nn2c1ncc2C(=O)NC3CC3)NC4=CC=CN(C4=O)c5ccc(cc5)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KZJ acedrg 243 "dictionary generator" -KZJ acedrg_database 11 "data source" -KZJ rdkit 2017.03.2 "Chemoinformatics tool" -KZJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KZJ acedrg 326 "dictionary generator" +KZJ acedrg_database 12 "data source" +KZJ rdkit 2023.03.3 "Chemoinformatics tool" +KZJ servalcat 0.4.120 'optimization tool' diff --git a/k/KZP.cif b/k/KZP.cif index 76ec98ec0..493727f45 100644 --- a/k/KZP.cif +++ b/k/KZP.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,139 +7,199 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -KZP KZP 5-[(4-amino-1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-(4-chlorophenyl)-6-methylisoquinolin-1-amine NON-POLYMER 53 33 . -# +KZP KZP "5-[(4-amino-1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-(4-chlorophenyl)-6-methylisoquinolin-1-amine" NON-POLYMER 53 33 . + data_comp_KZP -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KZP C10 C CR16 0 -3.898 -27.851 4.690 -KZP C13 C CR6 0 -3.191 -29.374 6.897 -KZP N14 N NH1 0 -2.782 -30.131 7.960 -KZP C16 C CR16 0 -0.783 -29.004 8.844 -KZP C30 C CR16 0 -9.649 -22.293 1.516 -KZP C32 C CR6 0 -8.929 -23.659 3.235 -KZP C15 C CR6 0 -1.529 -30.161 8.617 -KZP C01 C CH3 0 -5.997 -24.623 -1.623 -KZP C02 C CH2 0 -7.429 -24.890 -1.257 -KZP C05 C CR5 0 -7.434 -25.581 2.240 -KZP C06 C CSP 0 -7.016 -26.393 3.338 -KZP C07 C CSP 0 -6.708 -27.057 4.280 -KZP C08 C CR6 0 -6.319 -27.848 5.415 -KZP C09 C CR66 0 -4.936 -28.224 5.594 -KZP C11 C CR16 0 -2.620 -28.250 4.936 -KZP C17 C CR16 0 0.446 -29.066 9.483 -KZP C18 C CR6 0 0.933 -30.287 9.899 -KZP C20 C CR16 0 0.218 -31.447 9.688 -KZP C21 C CR16 0 -1.009 -31.383 9.046 -KZP C22 C CR66 0 -4.584 -29.009 6.733 -KZP C23 C CR16 0 -5.612 -29.388 7.645 -KZP C24 C CR16 0 -6.911 -29.016 7.445 -KZP C25 C CR6 0 -7.298 -28.247 6.343 -KZP C26 C CH3 0 -8.751 -27.867 6.178 -KZP C27 C CR56 0 -8.242 -24.441 2.271 -KZP C28 C CR56 0 -8.351 -24.017 0.924 -KZP N03 N NR5 0 -7.635 -24.886 0.182 -KZP N04 N NRD5 0 -7.072 -25.843 0.974 -KZP N12 N NRD6 0 -2.266 -28.989 5.996 -KZP N29 N NRD6 0 -9.053 -22.938 0.512 -KZP N31 N NRD6 0 -9.632 -22.578 2.828 -KZP N33 N NH2 0 -8.914 -23.940 4.545 -KZP CL1 CL CL 0 2.475 -30.366 10.705 -KZP H1 H H 0 -4.100 -27.322 3.911 -KZP H2 H H 0 -3.325 -30.720 8.274 -KZP H3 H H 0 -1.115 -28.175 8.560 -KZP H4 H H 0 -10.151 -21.531 1.270 -KZP H5 H H 0 -5.907 -24.601 -2.591 -KZP H6 H H 0 -5.432 -25.328 -1.261 -KZP H7 H H 0 -5.722 -23.766 -1.253 -KZP H8 H H 0 -7.694 -25.761 -1.615 -KZP H9 H H 0 -7.998 -24.210 -1.668 -KZP H10 H H 0 -1.927 -27.991 4.316 -KZP H11 H H 0 0.941 -28.282 9.633 -KZP H12 H H 0 0.559 -32.274 9.974 -KZP H13 H H 0 -1.497 -32.170 8.901 -KZP H14 H H 0 -5.397 -29.906 8.402 -KZP H15 H H 0 -7.566 -29.283 8.066 -KZP H16 H H 0 -9.274 -28.234 6.909 -KZP H17 H H 0 -9.086 -28.221 5.337 -KZP H18 H H 0 -8.836 -26.900 6.177 -KZP H19 H H 0 -9.637 -23.816 5.026 -KZP H20 H H 0 -8.182 -24.250 4.914 +KZP C10 C1 C CR16 0 1.153 1.204 0.006 +KZP C13 C2 C CR6 0 3.677 0.113 0.447 +KZP N14 N1 N NH1 0 4.948 -0.369 0.636 +KZP C16 C3 C CR16 0 6.518 1.003 -0.727 +KZP C30 C4 C CR16 0 -6.966 -0.206 -2.099 +KZP C32 C5 C CR6 0 -4.866 -1.049 -1.663 +KZP C15 C6 C CR6 0 6.259 0.017 0.225 +KZP C01 C7 C CH3 0 -6.793 2.965 1.760 +KZP C02 C8 C CH2 0 -6.033 3.185 0.495 +KZP C05 C9 C CR5 0 -3.620 0.605 -0.030 +KZP C06 C10 C CSP 0 -2.338 0.043 0.203 +KZP C07 C11 C CSP 0 -1.252 -0.426 0.394 +KZP C08 C12 C CR6 0 0.059 -0.970 0.614 +KZP C09 C13 C CR66 0 1.235 -0.154 0.419 +KZP C11 C14 C CR16 0 2.296 1.913 -0.162 +KZP C17 C15 C CR16 0 7.812 1.335 -1.080 +KZP C18 C16 C CR6 0 8.865 0.693 -0.473 +KZP C20 C17 C CR16 0 8.648 -0.277 0.476 +KZP C21 C18 C CR16 0 7.353 -0.610 0.824 +KZP C22 C19 C CR66 0 2.518 -0.732 0.647 +KZP C23 C20 C CR16 0 2.575 -2.094 1.058 +KZP C24 C21 C CR16 0 1.442 -2.831 1.231 +KZP C25 C22 C CR6 0 0.173 -2.308 1.020 +KZP C26 C23 C CH3 0 -1.045 -3.173 1.226 +KZP C27 C24 C CR56 0 -4.638 0.081 -0.836 +KZP C28 C25 C CR56 0 -5.696 1.006 -0.737 +KZP N03 N2 N NH0 0 -5.293 1.998 0.083 +KZP N04 N3 N N20 0 -4.023 1.771 0.525 +KZP N12 N4 N N20 0 3.532 1.386 0.043 +KZP N29 N5 N N20 0 -6.890 0.896 -1.360 +KZP N31 N6 N N20 0 -6.054 -1.167 -2.289 +KZP N33 N7 N NH2 0 -3.956 -2.015 -1.858 +KZP CL1 CL1 CL CL 0 10.496 1.114 -0.913 +KZP H1 H1 H H 0 0.308 1.610 -0.153 +KZP H2 H2 H H 0 5.000 -1.037 1.178 +KZP H3 H3 H H 0 5.805 1.439 -1.150 +KZP H4 H4 H H 0 -7.785 -0.330 -2.557 +KZP H5 H5 H H 0 -7.271 3.778 1.997 +KZP H6 H6 H H 0 -6.175 2.734 2.474 +KZP H7 H7 H H 0 -7.429 2.241 1.636 +KZP H8 H8 H H 0 -5.408 3.929 0.624 +KZP H9 H9 H H 0 -6.661 3.439 -0.214 +KZP H10 H10 H H 0 2.234 2.826 -0.440 +KZP H11 H11 H H 0 7.970 1.996 -1.728 +KZP H12 H12 H H 0 9.374 -0.710 0.886 +KZP H13 H13 H H 0 7.211 -1.273 1.474 +KZP H14 H14 H H 0 3.407 -2.501 1.215 +KZP H15 H15 H H 0 1.522 -3.732 1.505 +KZP H16 H16 H H 0 -0.778 -4.080 1.455 +KZP H17 H17 H H 0 -1.572 -3.198 0.410 +KZP H18 H18 H H 0 -1.586 -2.809 1.947 +KZP H19 H19 H H 0 -4.144 -2.699 -2.381 +KZP H20 H20 H H 0 -3.170 -1.978 -1.471 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KZP C10 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]H)(H){1|C<2>,3|C<3>} +KZP C13 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(NC[6a]H){2|H<1>,3|C<3>} +KZP N14 N(C[6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(H) +KZP C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|Cl<1>,1|C<3>,1|H<1>} +KZP C30 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +KZP C32 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NHH){1|C<2>,1|H<1>,1|N<3>,2|N<2>} +KZP C15 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,2|H<1>} +KZP C01 C(CN[5a]HH)(H)3 +KZP C02 C(N[5a]C[5a,6a]N[5a])(CH3)(H)2 +KZP C05 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC){1|C<4>,1|N<3>,2|N<2>} +KZP C06 C(C[5a]C[5a,6a]N[5a])(CC[6a]) +KZP C07 C(C[6a]C[6a,6a]C[6a])(CC[5a]) +KZP C08 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CC){2|H<1>,3|C<3>} +KZP C09 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<2>,1|N<3>,2|H<1>} +KZP C11 C[6a](C[6a]C[6a,6a]H)(N[6a]C[6a])(H){1|N<3>,2|C<3>} +KZP C17 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +KZP C18 C[6a](C[6a]C[6a]H)2(Cl){1|C<3>,2|H<1>} +KZP C20 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +KZP C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|Cl<1>,1|C<3>,1|H<1>} +KZP C22 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]N){1|C<2>,2|C<3>,2|H<1>} +KZP C23 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,1|N<3>,2|C<3>} +KZP C24 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|C<2>,2|C<3>} +KZP C25 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(CH3){1|H<1>,2|C<3>} +KZP C26 C(C[6a]C[6a]2)(H)3 +KZP C27 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]N[6a]N){1|C<3>,1|C<4>} +KZP C28 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a]C)(N[6a]C[6a]){1|C<2>,1|H<1>,1|N<2>,1|N<3>} +KZP N03 N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(CCHH){1|C<2>,2|C<3>} +KZP N04 N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C){1|C<3>,1|N<2>} +KZP N12 N[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H){1|H<1>,2|C<3>} +KZP N29 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +KZP N31 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){2|C<3>} +KZP N33 N(C[6a]C[5a,6a]N[6a])(H)2 +KZP CL1 Cl(C[6a]C[6a]2) +KZP H1 H(C[6a]C[6a,6a]C[6a]) +KZP H2 H(NC[6a]2) +KZP H3 H(C[6a]C[6a]2) +KZP H4 H(C[6a]N[6a]2) +KZP H5 H(CCHH) +KZP H6 H(CCHH) +KZP H7 H(CCHH) +KZP H8 H(CN[5a]CH) +KZP H9 H(CN[5a]CH) +KZP H10 H(C[6a]C[6a]N[6a]) +KZP H11 H(C[6a]C[6a]2) +KZP H12 H(C[6a]C[6a]2) +KZP H13 H(C[6a]C[6a]2) +KZP H14 H(C[6a]C[6a,6a]C[6a]) +KZP H15 H(C[6a]C[6a]2) +KZP H16 H(CC[6a]HH) +KZP H17 H(CC[6a]HH) +KZP H18 H(CC[6a]HH) +KZP H19 H(NC[6a]H) +KZP H20 H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KZP C01 C02 SINGLE n 1.502 0.0195 1.502 0.0195 -KZP C02 N03 SINGLE n 1.453 0.0100 1.453 0.0100 -KZP C28 N03 SINGLE y 1.348 0.0100 1.348 0.0100 -KZP N03 N04 SINGLE y 1.360 0.0120 1.360 0.0120 -KZP C28 N29 SINGLE y 1.346 0.0133 1.346 0.0133 -KZP C30 N29 DOUBLE y 1.330 0.0100 1.330 0.0100 -KZP C27 C28 DOUBLE y 1.417 0.0153 1.417 0.0153 -KZP C05 N04 DOUBLE y 1.333 0.0200 1.333 0.0200 -KZP C30 N31 SINGLE y 1.339 0.0100 1.339 0.0100 -KZP C05 C27 SINGLE y 1.401 0.0200 1.401 0.0200 -KZP C05 C06 SINGLE n 1.428 0.0101 1.428 0.0101 -KZP C32 C27 SINGLE y 1.415 0.0101 1.415 0.0101 -KZP C32 N31 DOUBLE y 1.347 0.0100 1.347 0.0100 -KZP C32 N33 SINGLE n 1.339 0.0100 1.339 0.0100 -KZP C06 C07 TRIPLE n 1.193 0.0123 1.193 0.0123 -KZP C07 C08 SINGLE n 1.434 0.0100 1.434 0.0100 -KZP C10 C11 DOUBLE y 1.358 0.0100 1.358 0.0100 -KZP C10 C09 SINGLE y 1.421 0.0102 1.421 0.0102 -KZP C11 N12 SINGLE y 1.335 0.0118 1.335 0.0118 -KZP C08 C09 DOUBLE y 1.437 0.0100 1.437 0.0100 -KZP C08 C25 SINGLE y 1.401 0.0100 1.401 0.0100 -KZP C09 C22 SINGLE y 1.421 0.0100 1.421 0.0100 -KZP C13 N12 DOUBLE y 1.339 0.0119 1.339 0.0119 -KZP C25 C26 SINGLE n 1.505 0.0142 1.505 0.0142 -KZP C24 C25 DOUBLE y 1.393 0.0100 1.393 0.0100 -KZP C13 C22 SINGLE y 1.440 0.0100 1.440 0.0100 -KZP C22 C23 DOUBLE y 1.418 0.0111 1.418 0.0111 -KZP C13 N14 SINGLE n 1.363 0.0100 1.363 0.0100 -KZP C23 C24 SINGLE y 1.363 0.0100 1.363 0.0100 -KZP N14 C15 SINGLE n 1.412 0.0100 1.412 0.0100 -KZP C16 C15 DOUBLE y 1.391 0.0100 1.391 0.0100 -KZP C15 C21 SINGLE y 1.391 0.0100 1.391 0.0100 -KZP C16 C17 SINGLE y 1.383 0.0100 1.383 0.0100 -KZP C20 C21 DOUBLE y 1.383 0.0100 1.383 0.0100 -KZP C17 C18 DOUBLE y 1.376 0.0102 1.376 0.0102 -KZP C18 C20 SINGLE y 1.376 0.0102 1.376 0.0102 -KZP C18 CL1 SINGLE n 1.741 0.0100 1.741 0.0100 -KZP C10 H1 SINGLE n 1.082 0.0130 0.965 0.0200 -KZP N14 H2 SINGLE n 1.016 0.0100 0.862 0.0200 -KZP C16 H3 SINGLE n 1.082 0.0130 0.937 0.0124 -KZP C30 H4 SINGLE n 1.082 0.0130 0.945 0.0200 -KZP C01 H5 SINGLE n 1.089 0.0100 0.973 0.0158 -KZP C01 H6 SINGLE n 1.089 0.0100 0.973 0.0158 -KZP C01 H7 SINGLE n 1.089 0.0100 0.973 0.0158 -KZP C02 H8 SINGLE n 1.089 0.0100 0.978 0.0180 -KZP C02 H9 SINGLE n 1.089 0.0100 0.978 0.0180 -KZP C11 H10 SINGLE n 1.082 0.0130 0.965 0.0200 -KZP C17 H11 SINGLE n 1.082 0.0130 0.939 0.0138 -KZP C20 H12 SINGLE n 1.082 0.0130 0.939 0.0138 -KZP C21 H13 SINGLE n 1.082 0.0130 0.937 0.0124 -KZP C23 H14 SINGLE n 1.082 0.0130 0.945 0.0200 -KZP C24 H15 SINGLE n 1.082 0.0130 0.941 0.0105 -KZP C26 H16 SINGLE n 1.089 0.0100 0.971 0.0135 -KZP C26 H17 SINGLE n 1.089 0.0100 0.971 0.0135 -KZP C26 H18 SINGLE n 1.089 0.0100 0.971 0.0135 -KZP N33 H19 SINGLE n 1.016 0.0100 0.877 0.0200 -KZP N33 H20 SINGLE n 1.016 0.0100 0.877 0.0200 +KZP C01 C02 SINGLE n 1.491 0.0190 1.491 0.0190 +KZP C02 N03 SINGLE n 1.458 0.0100 1.458 0.0100 +KZP C28 N03 SINGLE y 1.348 0.0100 1.348 0.0100 +KZP N03 N04 SINGLE y 1.363 0.0114 1.363 0.0114 +KZP C28 N29 SINGLE y 1.351 0.0117 1.351 0.0117 +KZP C30 N29 DOUBLE y 1.329 0.0100 1.329 0.0100 +KZP C27 C28 DOUBLE y 1.410 0.0129 1.410 0.0129 +KZP C05 N04 DOUBLE y 1.352 0.0200 1.352 0.0200 +KZP C30 N31 SINGLE y 1.339 0.0100 1.339 0.0100 +KZP C05 C27 SINGLE y 1.399 0.0100 1.399 0.0100 +KZP C05 C06 SINGLE n 1.419 0.0100 1.419 0.0100 +KZP C32 C27 SINGLE y 1.416 0.0115 1.416 0.0115 +KZP C32 N31 DOUBLE y 1.348 0.0100 1.348 0.0100 +KZP C32 N33 SINGLE n 1.339 0.0104 1.339 0.0104 +KZP C06 C07 TRIPLE n 1.198 0.0105 1.198 0.0105 +KZP C07 C08 SINGLE n 1.435 0.0116 1.435 0.0116 +KZP C10 C11 DOUBLE y 1.359 0.0125 1.359 0.0125 +KZP C10 C09 SINGLE y 1.421 0.0103 1.421 0.0103 +KZP C11 N12 SINGLE y 1.361 0.0103 1.361 0.0103 +KZP C08 C09 DOUBLE y 1.440 0.0142 1.440 0.0142 +KZP C08 C25 SINGLE y 1.401 0.0119 1.401 0.0119 +KZP C09 C22 SINGLE y 1.421 0.0127 1.421 0.0127 +KZP C13 N12 DOUBLE y 1.341 0.0127 1.341 0.0127 +KZP C25 C26 SINGLE n 1.504 0.0117 1.504 0.0117 +KZP C24 C25 DOUBLE y 1.388 0.0113 1.388 0.0113 +KZP C13 C22 SINGLE y 1.438 0.0100 1.438 0.0100 +KZP C22 C23 DOUBLE y 1.417 0.0128 1.417 0.0128 +KZP C13 N14 SINGLE n 1.363 0.0100 1.363 0.0100 +KZP C23 C24 SINGLE y 1.363 0.0117 1.363 0.0117 +KZP N14 C15 SINGLE n 1.417 0.0100 1.417 0.0100 +KZP C16 C15 DOUBLE y 1.391 0.0100 1.391 0.0100 +KZP C15 C21 SINGLE y 1.391 0.0100 1.391 0.0100 +KZP C16 C17 SINGLE y 1.382 0.0100 1.382 0.0100 +KZP C20 C21 DOUBLE y 1.382 0.0100 1.382 0.0100 +KZP C17 C18 DOUBLE y 1.376 0.0106 1.376 0.0106 +KZP C18 C20 SINGLE y 1.376 0.0106 1.376 0.0106 +KZP C18 CL1 SINGLE n 1.741 0.0126 1.741 0.0126 +KZP C10 H1 SINGLE n 1.085 0.0150 0.953 0.0200 +KZP N14 H2 SINGLE n 1.013 0.0120 0.868 0.0200 +KZP C16 H3 SINGLE n 1.085 0.0150 0.939 0.0158 +KZP C30 H4 SINGLE n 1.085 0.0150 0.946 0.0200 +KZP C01 H5 SINGLE n 1.092 0.0100 0.972 0.0134 +KZP C01 H6 SINGLE n 1.092 0.0100 0.972 0.0134 +KZP C01 H7 SINGLE n 1.092 0.0100 0.972 0.0134 +KZP C02 H8 SINGLE n 1.092 0.0100 0.980 0.0100 +KZP C02 H9 SINGLE n 1.092 0.0100 0.980 0.0100 +KZP C11 H10 SINGLE n 1.085 0.0150 0.957 0.0200 +KZP C17 H11 SINGLE n 1.085 0.0150 0.939 0.0138 +KZP C20 H12 SINGLE n 1.085 0.0150 0.939 0.0138 +KZP C21 H13 SINGLE n 1.085 0.0150 0.939 0.0158 +KZP C23 H14 SINGLE n 1.085 0.0150 0.943 0.0200 +KZP C24 H15 SINGLE n 1.085 0.0150 0.945 0.0100 +KZP C26 H16 SINGLE n 1.092 0.0100 0.972 0.0144 +KZP C26 H17 SINGLE n 1.092 0.0100 0.972 0.0144 +KZP C26 H18 SINGLE n 1.092 0.0100 0.972 0.0144 +KZP N33 H19 SINGLE n 1.013 0.0120 0.880 0.0200 +KZP N33 H20 SINGLE n 1.013 0.0120 0.880 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -148,99 +207,100 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KZP C11 C10 C09 119.486 1.50 -KZP C11 C10 H1 120.753 1.50 -KZP C09 C10 H1 119.761 1.50 -KZP N12 C13 C22 121.270 1.50 -KZP N12 C13 N14 119.437 1.50 -KZP C22 C13 N14 119.293 1.50 -KZP C13 N14 C15 128.738 2.29 -KZP C13 N14 H2 117.236 3.00 -KZP C15 N14 H2 114.026 3.00 -KZP C15 C16 C17 120.604 1.50 -KZP C15 C16 H3 119.692 1.50 -KZP C17 C16 H3 119.704 1.50 -KZP N29 C30 N31 129.071 1.50 -KZP N29 C30 H4 115.486 1.50 -KZP N31 C30 H4 115.443 1.50 -KZP C27 C32 N31 118.977 1.50 -KZP C27 C32 N33 123.015 1.50 -KZP N31 C32 N33 118.008 1.50 -KZP N14 C15 C16 120.630 3.00 -KZP N14 C15 C21 120.630 3.00 -KZP C16 C15 C21 118.741 1.50 -KZP C02 C01 H5 109.499 1.50 -KZP C02 C01 H6 109.499 1.50 -KZP C02 C01 H7 109.499 1.50 -KZP H5 C01 H6 109.442 1.50 -KZP H5 C01 H7 109.442 1.50 -KZP H6 C01 H7 109.442 1.50 -KZP C01 C02 N03 112.058 1.50 -KZP C01 C02 H8 109.166 1.50 -KZP C01 C02 H9 109.166 1.50 -KZP N03 C02 H8 109.095 1.50 -KZP N03 C02 H9 109.095 1.50 -KZP H8 C02 H9 107.991 1.50 -KZP N04 C05 C27 109.555 1.50 -KZP N04 C05 C06 122.480 1.64 -KZP C27 C05 C06 127.965 1.71 -KZP C05 C06 C07 177.268 1.79 -KZP C06 C07 C08 180.000 3.00 -KZP C07 C08 C09 119.511 1.50 -KZP C07 C08 C25 119.581 2.12 -KZP C09 C08 C25 120.907 1.50 -KZP C10 C09 C08 122.120 1.85 -KZP C10 C09 C22 119.100 1.50 -KZP C08 C09 C22 118.781 1.50 -KZP C10 C11 N12 122.794 1.50 -KZP C10 C11 H10 119.069 1.51 -KZP N12 C11 H10 118.138 1.50 -KZP C16 C17 C18 119.403 1.50 -KZP C16 C17 H11 120.229 1.50 -KZP C18 C17 H11 120.368 1.50 -KZP C17 C18 C20 121.241 1.50 -KZP C17 C18 CL1 119.382 1.50 -KZP C20 C18 CL1 119.382 1.50 -KZP C21 C20 C18 119.403 1.50 -KZP C21 C20 H12 120.229 1.50 -KZP C18 C20 H12 120.368 1.50 -KZP C15 C21 C20 120.604 1.50 -KZP C15 C21 H13 119.692 1.50 -KZP C20 C21 H13 119.704 1.50 -KZP C09 C22 C13 118.865 1.50 -KZP C09 C22 C23 119.366 1.50 -KZP C13 C22 C23 121.770 1.72 -KZP C22 C23 C24 120.859 1.50 -KZP C22 C23 H14 119.497 1.50 -KZP C24 C23 H14 119.644 1.50 -KZP C25 C24 C23 121.210 1.50 -KZP C25 C24 H15 119.100 1.50 -KZP C23 C24 H15 119.690 1.50 -KZP C08 C25 C26 121.387 1.50 -KZP C08 C25 C24 118.877 1.50 -KZP C26 C25 C24 119.736 1.50 -KZP C25 C26 H16 109.482 1.50 -KZP C25 C26 H17 109.482 1.50 -KZP C25 C26 H18 109.482 1.50 -KZP H16 C26 H17 109.348 1.50 -KZP H16 C26 H18 109.348 1.50 -KZP H17 C26 H18 109.348 1.50 -KZP C28 C27 C05 106.470 1.50 -KZP C28 C27 C32 116.421 1.50 -KZP C05 C27 C32 137.109 2.28 -KZP N03 C28 N29 127.729 1.50 -KZP N03 C28 C27 107.536 1.50 -KZP N29 C28 C27 124.736 1.50 -KZP C02 N03 C28 128.306 1.50 -KZP C02 N03 N04 121.310 1.50 -KZP C28 N03 N04 110.384 1.50 -KZP N03 N04 C05 106.055 1.50 -KZP C11 N12 C13 118.486 1.50 -KZP C28 N29 C30 112.952 1.50 -KZP C30 N31 C32 117.843 1.50 -KZP C32 N33 H19 119.737 1.50 -KZP C32 N33 H20 119.737 1.50 -KZP H19 N33 H20 120.527 1.88 +KZP C11 C10 C09 119.575 3.00 +KZP C11 C10 H1 120.747 2.05 +KZP C09 C10 H1 119.678 1.50 +KZP N12 C13 C22 121.422 1.50 +KZP N12 C13 N14 119.038 1.50 +KZP C22 C13 N14 119.540 1.50 +KZP C13 N14 C15 128.324 3.00 +KZP C13 N14 H2 117.288 3.00 +KZP C15 N14 H2 114.388 3.00 +KZP C15 C16 C17 120.575 1.50 +KZP C15 C16 H3 119.708 1.50 +KZP C17 C16 H3 119.717 1.50 +KZP N29 C30 N31 129.216 1.50 +KZP N29 C30 H4 115.424 1.50 +KZP N31 C30 H4 115.360 1.50 +KZP C27 C32 N31 119.311 1.50 +KZP C27 C32 N33 122.697 1.50 +KZP N31 C32 N33 117.993 1.50 +KZP N14 C15 C16 120.619 3.00 +KZP N14 C15 C21 120.619 3.00 +KZP C16 C15 C21 118.761 1.50 +KZP C02 C01 H5 109.487 1.50 +KZP C02 C01 H6 109.487 1.50 +KZP C02 C01 H7 109.487 1.50 +KZP H5 C01 H6 109.418 1.50 +KZP H5 C01 H7 109.418 1.50 +KZP H6 C01 H7 109.418 1.50 +KZP C01 C02 N03 111.758 1.50 +KZP C01 C02 H8 108.730 1.50 +KZP C01 C02 H9 108.730 1.50 +KZP N03 C02 H8 109.117 1.50 +KZP N03 C02 H9 109.117 1.50 +KZP H8 C02 H9 107.705 1.50 +KZP N04 C05 C27 109.693 1.50 +KZP N04 C05 C06 123.763 3.00 +KZP C27 C05 C06 126.543 1.50 +KZP C05 C06 C07 180.000 3.00 +KZP C06 C07 C08 180.000 3.00 +KZP C07 C08 C09 119.821 2.98 +KZP C07 C08 C25 119.336 2.56 +KZP C09 C08 C25 120.842 1.85 +KZP C10 C09 C08 121.908 1.50 +KZP C10 C09 C22 119.331 1.50 +KZP C08 C09 C22 118.762 1.50 +KZP C10 C11 N12 123.052 1.50 +KZP C10 C11 H10 118.788 1.74 +KZP N12 C11 H10 118.159 1.50 +KZP C16 C17 C18 119.427 1.50 +KZP C16 C17 H11 120.203 1.50 +KZP C18 C17 H11 120.370 1.50 +KZP C17 C18 C20 121.243 1.50 +KZP C17 C18 CL1 119.374 1.50 +KZP C20 C18 CL1 119.374 1.50 +KZP C21 C20 C18 119.427 1.50 +KZP C21 C20 H12 120.203 1.50 +KZP C18 C20 H12 120.370 1.50 +KZP C15 C21 C20 120.575 1.50 +KZP C15 C21 H13 119.708 1.50 +KZP C20 C21 H13 119.717 1.50 +KZP C09 C22 C13 117.860 1.50 +KZP C09 C22 C23 119.165 1.50 +KZP C13 C22 C23 122.975 1.50 +KZP C22 C23 C24 120.657 1.50 +KZP C22 C23 H14 119.660 1.50 +KZP C24 C23 H14 119.684 1.50 +KZP C25 C24 C23 121.810 1.50 +KZP C25 C24 H15 118.949 1.50 +KZP C23 C24 H15 119.241 1.50 +KZP C08 C25 C26 121.452 1.50 +KZP C08 C25 C24 118.764 1.53 +KZP C26 C25 C24 119.784 2.77 +KZP C25 C26 H16 109.578 1.50 +KZP C25 C26 H17 109.578 1.50 +KZP C25 C26 H18 109.578 1.50 +KZP H16 C26 H17 109.334 1.91 +KZP H16 C26 H18 109.334 1.91 +KZP H17 C26 H18 109.334 1.91 +KZP C28 C27 C05 106.653 3.00 +KZP C28 C27 C32 116.747 1.50 +KZP C05 C27 C32 136.600 3.00 +KZP N03 C28 N29 127.459 1.50 +KZP N03 C28 C27 107.438 1.50 +KZP N29 C28 C27 125.103 1.50 +KZP C02 N03 C28 128.431 1.50 +KZP C02 N03 N04 121.297 1.50 +KZP C28 N03 N04 110.272 1.50 +KZP N03 N04 C05 105.943 1.50 +KZP C11 N12 C13 118.761 1.83 +KZP C28 N29 C30 111.538 1.50 +KZP C30 N31 C32 118.085 1.50 +KZP C32 N33 H19 119.917 3.00 +KZP C32 N33 H20 119.917 3.00 +KZP H19 N33 H20 120.166 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -251,116 +311,163 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KZP const_83 C08 C09 C10 C11 180.000 10.0 2 -KZP const_33 C09 C10 C11 N12 0.000 10.0 2 -KZP other_tor_3 C05 C06 C07 C08 180.000 10.0 1 -KZP other_tor_4 C06 C07 C08 C09 90.000 10.0 1 -KZP const_16 C07 C08 C09 C10 0.000 10.0 2 -KZP const_88 C07 C08 C25 C26 0.000 10.0 2 -KZP const_17 C10 C09 C22 C13 0.000 10.0 2 -KZP const_37 C10 C11 N12 C13 0.000 10.0 2 -KZP const_62 C16 C17 C18 CL1 180.000 10.0 2 -KZP const_59 CL1 C18 C20 C21 180.000 10.0 2 -KZP const_53 C18 C20 C21 C15 0.000 10.0 2 -KZP const_21 C09 C22 C23 C24 0.000 10.0 2 -KZP const_43 N14 C13 C22 C09 180.000 10.0 2 -KZP sp2_sp2_7 N12 C13 N14 C15 0.000 5.0 2 -KZP const_40 N14 C13 N12 C11 180.000 10.0 2 -KZP const_25 C22 C23 C24 C25 0.000 10.0 2 -KZP const_30 C23 C24 C25 C26 180.000 10.0 2 -KZP sp2_sp3_7 C08 C25 C26 H16 150.000 10.0 6 -KZP const_sp2_sp2_9 C05 C27 C28 N03 0.000 5.0 2 -KZP const_sp2_sp2_8 N29 C28 N03 C02 0.000 5.0 2 -KZP const_68 N03 C28 N29 C30 180.000 10.0 2 -KZP const_sp2_sp2_4 C02 N03 N04 C05 180.000 5.0 2 -KZP sp2_sp2_9 C16 C15 N14 C13 180.000 5.0 2 -KZP const_89 C15 C16 C17 C18 0.000 10.0 2 -KZP const_47 N14 C15 C16 C17 180.000 10.0 2 -KZP const_65 N31 C30 N29 C28 0.000 10.0 2 -KZP const_75 N29 C30 N31 C32 0.000 10.0 2 -KZP const_70 C28 C27 C32 N33 180.000 10.0 2 -KZP const_74 N33 C32 N31 C30 180.000 10.0 2 -KZP sp2_sp2_1 C27 C32 N33 H19 180.000 5.0 2 -KZP const_51 N14 C15 C21 C20 180.000 10.0 2 -KZP sp3_sp3_1 H5 C01 C02 N03 180.000 10.0 3 -KZP sp2_sp3_2 C28 N03 C02 C01 -90.000 10.0 6 -KZP other_tor_1 C07 C06 C05 N04 90.000 10.0 1 -KZP const_79 C06 C05 C27 C28 180.000 10.0 2 -KZP const_sp2_sp2_2 C06 C05 N04 N03 180.000 5.0 2 +KZP const_0 C08 C09 C10 C11 180.000 0.0 1 +KZP const_1 C09 C10 C11 N12 0.000 0.0 1 +KZP const_2 C07 C08 C09 C10 0.000 0.0 1 +KZP const_3 C07 C08 C25 C26 0.000 0.0 1 +KZP const_4 C10 C09 C22 C13 0.000 0.0 1 +KZP const_5 C10 C11 N12 C13 0.000 0.0 1 +KZP const_6 C16 C17 C18 CL1 180.000 0.0 1 +KZP const_7 CL1 C18 C20 C21 180.000 0.0 1 +KZP const_8 C18 C20 C21 C15 0.000 0.0 1 +KZP const_9 C09 C22 C23 C24 0.000 0.0 1 +KZP const_10 N14 C13 C22 C09 180.000 0.0 1 +KZP sp2_sp2_1 N12 C13 N14 C15 0.000 5.0 2 +KZP const_11 N14 C13 N12 C11 180.000 0.0 1 +KZP const_12 C22 C23 C24 C25 0.000 0.0 1 +KZP const_13 C23 C24 C25 C26 180.000 0.0 1 +KZP sp2_sp3_1 C08 C25 C26 H16 150.000 20.0 6 +KZP const_14 C05 C27 C28 N03 0.000 0.0 1 +KZP const_15 N29 C28 N03 C02 0.000 0.0 1 +KZP const_16 N03 C28 N29 C30 180.000 0.0 1 +KZP const_17 C02 N03 N04 C05 180.000 0.0 1 +KZP sp2_sp2_2 C16 C15 N14 C13 180.000 5.0 2 +KZP const_18 C15 C16 C17 C18 0.000 0.0 1 +KZP const_19 N14 C15 C16 C17 180.000 0.0 1 +KZP const_20 N31 C30 N29 C28 0.000 0.0 1 +KZP const_21 N29 C30 N31 C32 0.000 0.0 1 +KZP const_22 C28 C27 C32 N33 180.000 0.0 1 +KZP const_23 N33 C32 N31 C30 180.000 0.0 1 +KZP sp2_sp2_3 C27 C32 N33 H19 180.000 5.0 2 +KZP const_24 N14 C15 C21 C20 180.000 0.0 1 +KZP sp3_sp3_1 H5 C01 C02 N03 180.000 10.0 3 +KZP sp2_sp3_2 C28 N03 C02 C01 -90.000 20.0 6 +KZP const_25 C06 C05 C27 C28 180.000 0.0 1 +KZP const_26 C06 C05 N04 N03 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -KZP plan-1 C07 0.020 -KZP plan-1 C08 0.020 -KZP plan-1 C09 0.020 -KZP plan-1 C10 0.020 -KZP plan-1 C11 0.020 -KZP plan-1 C13 0.020 -KZP plan-1 C22 0.020 -KZP plan-1 C23 0.020 -KZP plan-1 C24 0.020 -KZP plan-1 C25 0.020 -KZP plan-1 C26 0.020 -KZP plan-1 H1 0.020 -KZP plan-1 H10 0.020 -KZP plan-1 H14 0.020 -KZP plan-1 H15 0.020 -KZP plan-1 N12 0.020 -KZP plan-1 N14 0.020 -KZP plan-2 C02 0.020 -KZP plan-2 C05 0.020 -KZP plan-2 C06 0.020 -KZP plan-2 C27 0.020 -KZP plan-2 C28 0.020 -KZP plan-2 C30 0.020 -KZP plan-2 C32 0.020 -KZP plan-2 H4 0.020 -KZP plan-2 N03 0.020 -KZP plan-2 N04 0.020 -KZP plan-2 N29 0.020 -KZP plan-2 N31 0.020 -KZP plan-2 N33 0.020 -KZP plan-3 C15 0.020 -KZP plan-3 C16 0.020 -KZP plan-3 C17 0.020 -KZP plan-3 C18 0.020 -KZP plan-3 C20 0.020 -KZP plan-3 C21 0.020 -KZP plan-3 CL1 0.020 -KZP plan-3 H11 0.020 -KZP plan-3 H12 0.020 -KZP plan-3 H13 0.020 -KZP plan-3 H3 0.020 -KZP plan-3 N14 0.020 -KZP plan-4 C13 0.020 -KZP plan-4 C15 0.020 -KZP plan-4 H2 0.020 -KZP plan-4 N14 0.020 -KZP plan-5 C32 0.020 -KZP plan-5 H19 0.020 -KZP plan-5 H20 0.020 -KZP plan-5 N33 0.020 +KZP plan-1 C08 0.020 +KZP plan-1 C09 0.020 +KZP plan-1 C10 0.020 +KZP plan-1 C11 0.020 +KZP plan-1 C13 0.020 +KZP plan-1 C22 0.020 +KZP plan-1 C23 0.020 +KZP plan-1 H1 0.020 +KZP plan-1 H10 0.020 +KZP plan-1 N12 0.020 +KZP plan-1 N14 0.020 +KZP plan-2 C07 0.020 +KZP plan-2 C08 0.020 +KZP plan-2 C09 0.020 +KZP plan-2 C10 0.020 +KZP plan-2 C13 0.020 +KZP plan-2 C22 0.020 +KZP plan-2 C23 0.020 +KZP plan-2 C24 0.020 +KZP plan-2 C25 0.020 +KZP plan-2 C26 0.020 +KZP plan-2 H14 0.020 +KZP plan-2 H15 0.020 +KZP plan-3 C15 0.020 +KZP plan-3 C16 0.020 +KZP plan-3 C17 0.020 +KZP plan-3 C18 0.020 +KZP plan-3 C20 0.020 +KZP plan-3 C21 0.020 +KZP plan-3 CL1 0.020 +KZP plan-3 H11 0.020 +KZP plan-3 H12 0.020 +KZP plan-3 H13 0.020 +KZP plan-3 H3 0.020 +KZP plan-3 N14 0.020 +KZP plan-4 C02 0.020 +KZP plan-4 C05 0.020 +KZP plan-4 C06 0.020 +KZP plan-4 C27 0.020 +KZP plan-4 C28 0.020 +KZP plan-4 C32 0.020 +KZP plan-4 N03 0.020 +KZP plan-4 N04 0.020 +KZP plan-4 N29 0.020 +KZP plan-5 C05 0.020 +KZP plan-5 C27 0.020 +KZP plan-5 C28 0.020 +KZP plan-5 C30 0.020 +KZP plan-5 C32 0.020 +KZP plan-5 H4 0.020 +KZP plan-5 N03 0.020 +KZP plan-5 N29 0.020 +KZP plan-5 N31 0.020 +KZP plan-5 N33 0.020 +KZP plan-6 C13 0.020 +KZP plan-6 C15 0.020 +KZP plan-6 H2 0.020 +KZP plan-6 N14 0.020 +KZP plan-7 C32 0.020 +KZP plan-7 H19 0.020 +KZP plan-7 H20 0.020 +KZP plan-7 N33 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KZP ring-1 C10 YES +KZP ring-1 C13 YES +KZP ring-1 C09 YES +KZP ring-1 C11 YES +KZP ring-1 C22 YES +KZP ring-1 N12 YES +KZP ring-2 C08 YES +KZP ring-2 C09 YES +KZP ring-2 C22 YES +KZP ring-2 C23 YES +KZP ring-2 C24 YES +KZP ring-2 C25 YES +KZP ring-3 C16 YES +KZP ring-3 C15 YES +KZP ring-3 C17 YES +KZP ring-3 C18 YES +KZP ring-3 C20 YES +KZP ring-3 C21 YES +KZP ring-4 C05 YES +KZP ring-4 C27 YES +KZP ring-4 C28 YES +KZP ring-4 N03 YES +KZP ring-4 N04 YES +KZP ring-5 C30 YES +KZP ring-5 C32 YES +KZP ring-5 C27 YES +KZP ring-5 C28 YES +KZP ring-5 N29 YES +KZP ring-5 N31 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -KZP SMILES ACDLabs 12.01 c2cnc(Nc1ccc(Cl)cc1)c5c2c(C#Cc4c3c(N)ncnc3n(CC)n4)c(cc5)C -KZP InChI InChI 1.03 InChI=1S/C25H20ClN7/c1-3-33-25-22(23(27)29-14-30-25)21(32-33)11-10-18-15(2)4-9-20-19(18)12-13-28-24(20)31-17-7-5-16(26)6-8-17/h4-9,12-14H,3H2,1-2H3,(H,28,31)(H2,27,29,30) -KZP InChIKey InChI 1.03 AZFFXPMHTGBCGM-UHFFFAOYSA-N -KZP SMILES_CANONICAL CACTVS 3.385 CCn1nc(C#Cc2c(C)ccc3c(Nc4ccc(Cl)cc4)nccc23)c5c(N)ncnc15 -KZP SMILES CACTVS 3.385 CCn1nc(C#Cc2c(C)ccc3c(Nc4ccc(Cl)cc4)nccc23)c5c(N)ncnc15 -KZP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CCn1c2c(c(n1)C#Cc3c(ccc4c3ccnc4Nc5ccc(cc5)Cl)C)c(ncn2)N -KZP SMILES "OpenEye OEToolkits" 2.0.7 CCn1c2c(c(n1)C#Cc3c(ccc4c3ccnc4Nc5ccc(cc5)Cl)C)c(ncn2)N +KZP SMILES ACDLabs 12.01 "c2cnc(Nc1ccc(Cl)cc1)c5c2c(C#Cc4c3c(N)ncnc3n(CC)n4)c(cc5)C" +KZP InChI InChI 1.03 "InChI=1S/C25H20ClN7/c1-3-33-25-22(23(27)29-14-30-25)21(32-33)11-10-18-15(2)4-9-20-19(18)12-13-28-24(20)31-17-7-5-16(26)6-8-17/h4-9,12-14H,3H2,1-2H3,(H,28,31)(H2,27,29,30)" +KZP InChIKey InChI 1.03 AZFFXPMHTGBCGM-UHFFFAOYSA-N +KZP SMILES_CANONICAL CACTVS 3.385 "CCn1nc(C#Cc2c(C)ccc3c(Nc4ccc(Cl)cc4)nccc23)c5c(N)ncnc15" +KZP SMILES CACTVS 3.385 "CCn1nc(C#Cc2c(C)ccc3c(Nc4ccc(Cl)cc4)nccc23)c5c(N)ncnc15" +KZP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCn1c2c(c(n1)C#Cc3c(ccc4c3ccnc4Nc5ccc(cc5)Cl)C)c(ncn2)N" +KZP SMILES "OpenEye OEToolkits" 2.0.7 "CCn1c2c(c(n1)C#Cc3c(ccc4c3ccnc4Nc5ccc(cc5)Cl)C)c(ncn2)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KZP acedrg 243 "dictionary generator" -KZP acedrg_database 11 "data source" -KZP rdkit 2017.03.2 "Chemoinformatics tool" -KZP refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KZP acedrg 326 "dictionary generator" +KZP acedrg_database 12 "data source" +KZP rdkit 2023.03.3 "Chemoinformatics tool" +KZP servalcat 0.4.120 'optimization tool' diff --git a/l/L52.cif b/l/L52.cif index 194694392..23a0ff1e9 100644 --- a/l/L52.cif +++ b/l/L52.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,116 +7,166 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -L52 L52 N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4-phenylbuta-1,3-diyn-1-yl)benzamide NON-POLYMER 43 26 . -# +L52 L52 "N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4-phenylbuta-1,3-diyn-1-yl)benzamide" NON-POLYMER 43 26 . + data_comp_L52 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -L52 O2 O O 0 15.821 15.709 11.890 -L52 C19 C C 0 14.611 15.856 12.054 -L52 N2 N NH1 0 13.691 15.144 11.427 -L52 O3 O OH1 0 14.065 14.144 10.537 -L52 C18 C CH1 0 14.078 16.911 13.033 -L52 C20 C CH2 0 13.862 18.244 12.313 -L52 N3 N NT2 0 13.223 19.246 13.169 -L52 N1 N NH1 0 14.971 17.067 14.177 -L52 C1 C C 0 15.059 16.160 15.162 -L52 O1 O O 0 14.380 15.133 15.190 -L52 C2 C CR6 0 16.051 16.440 16.256 -L52 C7 C CR16 0 15.628 16.558 17.573 -L52 C6 C CR16 0 16.537 16.814 18.586 -L52 C5 C CR6 0 17.900 16.957 18.304 -L52 C4 C CR16 0 18.319 16.835 16.974 -L52 C3 C CR16 0 17.402 16.578 15.965 -L52 C8 C CSP 0 18.845 17.222 19.353 -L52 C9 C CSP 0 19.657 17.382 20.226 -L52 C10 C CSP 0 20.592 17.490 21.227 -L52 C11 C CSP 0 21.416 17.562 22.100 -L52 C12 C CR6 0 22.411 17.570 23.136 -L52 C17 C CR16 0 23.673 18.125 22.906 -L52 C16 C CR16 0 24.629 18.131 23.910 -L52 C15 C CR16 0 24.344 17.587 25.148 -L52 C14 C CR16 0 23.101 17.035 25.388 -L52 C13 C CR16 0 22.136 17.023 24.392 -L52 H12 H H 0 12.833 15.275 11.539 -L52 H13 H H 0 14.255 13.434 10.996 -L52 H1 H H 0 13.196 16.608 13.369 -L52 H15 H H 0 13.300 18.094 11.522 -L52 H14 H H 0 14.730 18.589 12.009 -L52 H16 H H 0 13.045 19.977 12.699 -L52 H17 H H 0 12.450 18.934 13.476 -L52 H2 H H 0 15.467 17.786 14.216 -L52 H6 H H 0 14.715 16.465 17.781 -L52 H5 H H 0 16.235 16.893 19.474 -L52 H4 H H 0 19.231 16.927 16.762 -L52 H3 H H 0 17.699 16.499 15.076 -L52 H11 H H 0 23.875 18.498 22.066 -L52 H10 H H 0 25.479 18.508 23.746 -L52 H9 H H 0 24.998 17.592 25.828 -L52 H8 H H 0 22.907 16.663 26.234 -L52 H7 H H 0 21.292 16.645 24.564 +L52 O2 O2 O O 0 15.744 15.748 11.448 +L52 C19 C19 C C 0 14.584 15.791 11.880 +L52 N2 N2 N NH1 0 13.652 14.913 11.547 +L52 O3 O3 O OH1 0 13.972 13.864 10.691 +L52 C18 C18 C CH1 0 14.170 16.890 12.865 +L52 C20 C20 C CH2 0 14.076 18.267 12.188 +L52 N3 N3 N N32 0 13.167 19.183 12.880 +L52 N1 N1 N NH1 0 15.122 16.902 13.984 +L52 C1 C1 C C 0 14.888 16.485 15.254 +L52 O1 O1 O O 0 13.799 15.994 15.576 +L52 C2 C2 C CR6 0 15.978 16.654 16.296 +L52 C7 C7 C CR16 0 15.787 16.039 17.530 +L52 C6 C6 C CR16 0 16.731 16.136 18.533 +L52 C5 C5 C CR6 0 17.908 16.848 18.335 +L52 C4 C4 C CR16 0 18.107 17.459 17.103 +L52 C3 C3 C CR16 0 17.165 17.357 16.103 +L52 C8 C8 C CSP 0 18.892 16.952 19.376 +L52 C9 C9 C CSP 0 19.718 17.051 20.242 +L52 C10 C10 C CSP 0 20.663 17.173 21.233 +L52 C11 C11 C CSP 0 21.485 17.284 22.103 +L52 C12 C12 C CR6 0 22.459 17.419 23.149 +L52 C17 C17 C CR16 0 23.689 18.022 22.900 +L52 C16 C16 C CR16 0 24.621 18.149 23.914 +L52 C15 C15 C CR16 0 24.341 17.681 25.176 +L52 C14 C14 C CR16 0 23.130 17.084 25.435 +L52 C13 C13 C CR16 0 22.188 16.950 24.431 +L52 H12 H12 H H 0 12.816 14.935 11.827 +L52 H13 H13 H H 0 13.236 13.545 10.350 +L52 H1 H1 H H 0 13.267 16.673 13.222 +L52 H15 H15 H H 0 13.766 18.150 11.264 +L52 H14 H14 H H 0 14.971 18.668 12.155 +L52 H16 H16 H H 0 13.051 19.918 12.407 +L52 H17 H17 H H 0 13.487 19.426 13.666 +L52 H2 H2 H H 0 15.920 17.165 13.755 +L52 H6 H6 H H 0 15.000 15.550 17.693 +L52 H5 H5 H H 0 16.575 15.714 19.362 +L52 H4 H4 H H 0 18.899 17.947 16.948 +L52 H3 H3 H H 0 17.328 17.787 15.284 +L52 H11 H11 H H 0 23.888 18.345 22.037 +L52 H10 H10 H H 0 25.454 18.559 23.738 +L52 H9 H9 H H 0 24.981 17.770 25.865 +L52 H8 H8 H H 0 22.939 16.763 26.304 +L52 H7 H7 H H 0 21.360 16.540 24.616 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +L52 O2 O(CCN) +L52 C19 C(CCHN)(NHO)(O) +L52 N2 N(CCO)(OH)(H) +L52 O3 O(NCH)(H) +L52 C18 C(CHHN)(CNO)(NCH)(H) +L52 C20 C(CCHN)(NHH)(H)2 +L52 N3 N(CCHH)(H)2 +L52 N1 N(CC[6a]O)(CCCH)(H) +L52 C1 C(C[6a]C[6a]2)(NCH)(O) +L52 O1 O(CC[6a]N) +L52 C2 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +L52 C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +L52 C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +L52 C5 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +L52 C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +L52 C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +L52 C8 C(C[6a]C[6a]2)(CC) +L52 C9 C(CC[6a])(CC) +L52 C10 C(CC[6a])(CC) +L52 C11 C(C[6a]C[6a]2)(CC) +L52 C12 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +L52 C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +L52 C16 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +L52 C15 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +L52 C14 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +L52 C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +L52 H12 H(NCO) +L52 H13 H(ON) +L52 H1 H(CCCN) +L52 H15 H(CCHN) +L52 H14 H(CCHN) +L52 H16 H(NCH) +L52 H17 H(NCH) +L52 H2 H(NCC) +L52 H6 H(C[6a]C[6a]2) +L52 H5 H(C[6a]C[6a]2) +L52 H4 H(C[6a]C[6a]2) +L52 H3 H(C[6a]C[6a]2) +L52 H11 H(C[6a]C[6a]2) +L52 H10 H(C[6a]C[6a]2) +L52 H9 H(C[6a]C[6a]2) +L52 H8 H(C[6a]C[6a]2) +L52 H7 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -L52 N2 O3 SINGLE n 1.389 0.0110 1.389 0.0110 -L52 O2 C19 DOUBLE n 1.229 0.0102 1.229 0.0102 -L52 C19 N2 SINGLE n 1.318 0.0100 1.318 0.0100 -L52 C19 C18 SINGLE n 1.532 0.0100 1.532 0.0100 -L52 C18 C20 SINGLE n 1.530 0.0103 1.530 0.0103 -L52 C20 N3 SINGLE n 1.464 0.0200 1.464 0.0200 -L52 C18 N1 SINGLE n 1.456 0.0100 1.456 0.0100 -L52 N1 C1 SINGLE n 1.337 0.0101 1.337 0.0101 -L52 C1 O1 DOUBLE n 1.230 0.0114 1.230 0.0114 -L52 C1 C2 SINGLE n 1.502 0.0100 1.502 0.0100 -L52 C2 C3 DOUBLE y 1.385 0.0100 1.385 0.0100 -L52 C4 C3 SINGLE y 1.383 0.0120 1.383 0.0120 -L52 C2 C7 SINGLE y 1.385 0.0100 1.385 0.0100 -L52 C5 C4 DOUBLE y 1.396 0.0100 1.396 0.0100 -L52 C7 C6 DOUBLE y 1.381 0.0100 1.381 0.0100 -L52 C6 C5 SINGLE y 1.396 0.0100 1.396 0.0100 -L52 C5 C8 SINGLE n 1.437 0.0100 1.437 0.0100 -L52 C8 C9 TRIPLE n 1.202 0.0100 1.202 0.0100 -L52 C9 C10 SINGLE n 1.372 0.0100 1.372 0.0100 -L52 C10 C11 TRIPLE n 1.202 0.0100 1.202 0.0100 -L52 C11 C12 SINGLE n 1.437 0.0100 1.437 0.0100 -L52 C12 C17 DOUBLE y 1.393 0.0111 1.393 0.0111 -L52 C17 C16 SINGLE y 1.383 0.0100 1.383 0.0100 -L52 C12 C13 SINGLE y 1.393 0.0111 1.393 0.0111 -L52 C16 C15 DOUBLE y 1.376 0.0135 1.376 0.0135 -L52 C14 C13 DOUBLE y 1.383 0.0100 1.383 0.0100 -L52 C15 C14 SINGLE y 1.376 0.0124 1.376 0.0124 -L52 N2 H12 SINGLE n 1.016 0.0100 0.875 0.0200 -L52 O3 H13 SINGLE n 0.970 0.0120 0.867 0.0200 -L52 C18 H1 SINGLE n 1.089 0.0100 0.991 0.0200 -L52 C20 H15 SINGLE n 1.089 0.0100 0.982 0.0143 -L52 C20 H14 SINGLE n 1.089 0.0100 0.982 0.0143 -L52 N3 H16 SINGLE n 1.036 0.0160 0.888 0.0200 -L52 N3 H17 SINGLE n 1.036 0.0160 0.888 0.0200 -L52 N1 H2 SINGLE n 1.016 0.0100 0.872 0.0200 -L52 C7 H6 SINGLE n 1.082 0.0130 0.941 0.0168 -L52 C6 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -L52 C4 H4 SINGLE n 1.082 0.0130 0.941 0.0168 -L52 C3 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -L52 C17 H11 SINGLE n 1.082 0.0130 0.941 0.0168 -L52 C16 H10 SINGLE n 1.082 0.0130 0.944 0.0150 -L52 C15 H9 SINGLE n 1.082 0.0130 0.944 0.0161 -L52 C14 H8 SINGLE n 1.082 0.0130 0.944 0.0150 -L52 C13 H7 SINGLE n 1.082 0.0130 0.941 0.0168 +L52 N2 O3 SINGLE n 1.389 0.0140 1.389 0.0140 +L52 O2 C19 DOUBLE n 1.235 0.0159 1.235 0.0159 +L52 C19 N2 SINGLE n 1.318 0.0100 1.318 0.0100 +L52 C19 C18 SINGLE n 1.528 0.0100 1.528 0.0100 +L52 C18 C20 SINGLE n 1.531 0.0136 1.531 0.0136 +L52 C20 N3 SINGLE n 1.461 0.0200 1.461 0.0200 +L52 C18 N1 SINGLE n 1.447 0.0192 1.447 0.0192 +L52 N1 C1 SINGLE n 1.336 0.0139 1.336 0.0139 +L52 C1 O1 DOUBLE n 1.230 0.0143 1.230 0.0143 +L52 C1 C2 SINGLE n 1.501 0.0108 1.501 0.0108 +L52 C2 C3 DOUBLE y 1.386 0.0100 1.386 0.0100 +L52 C4 C3 SINGLE y 1.378 0.0100 1.378 0.0100 +L52 C2 C7 SINGLE y 1.386 0.0100 1.386 0.0100 +L52 C5 C4 DOUBLE y 1.393 0.0121 1.393 0.0121 +L52 C7 C6 DOUBLE y 1.381 0.0100 1.381 0.0100 +L52 C6 C5 SINGLE y 1.393 0.0121 1.393 0.0121 +L52 C5 C8 SINGLE n 1.436 0.0100 1.436 0.0100 +L52 C8 C9 TRIPLE n 1.202 0.0177 1.202 0.0177 +L52 C9 C10 SINGLE n 1.375 0.0107 1.375 0.0107 +L52 C10 C11 TRIPLE n 1.202 0.0177 1.202 0.0177 +L52 C11 C12 SINGLE n 1.436 0.0100 1.436 0.0100 +L52 C12 C17 DOUBLE y 1.392 0.0124 1.392 0.0124 +L52 C17 C16 SINGLE y 1.383 0.0124 1.383 0.0124 +L52 C12 C13 SINGLE y 1.392 0.0124 1.392 0.0124 +L52 C16 C15 DOUBLE y 1.375 0.0170 1.375 0.0170 +L52 C14 C13 DOUBLE y 1.383 0.0124 1.383 0.0124 +L52 C15 C14 SINGLE y 1.376 0.0151 1.376 0.0151 +L52 N2 H12 SINGLE n 1.013 0.0120 0.878 0.0200 +L52 O3 H13 SINGLE n 0.972 0.0180 0.871 0.0200 +L52 C18 H1 SINGLE n 1.092 0.0100 0.995 0.0153 +L52 C20 H15 SINGLE n 1.092 0.0100 0.981 0.0171 +L52 C20 H14 SINGLE n 1.092 0.0100 0.981 0.0171 +L52 N3 H16 SINGLE n 1.018 0.0520 0.881 0.0200 +L52 N3 H17 SINGLE n 1.018 0.0520 0.881 0.0200 +L52 N1 H2 SINGLE n 1.013 0.0120 0.876 0.0200 +L52 C7 H6 SINGLE n 1.085 0.0150 0.942 0.0169 +L52 C6 H5 SINGLE n 1.085 0.0150 0.943 0.0163 +L52 C4 H4 SINGLE n 1.085 0.0150 0.943 0.0163 +L52 C3 H3 SINGLE n 1.085 0.0150 0.942 0.0169 +L52 C17 H11 SINGLE n 1.085 0.0150 0.943 0.0163 +L52 C16 H10 SINGLE n 1.085 0.0150 0.945 0.0183 +L52 C15 H9 SINGLE n 1.085 0.0150 0.944 0.0170 +L52 C14 H8 SINGLE n 1.085 0.0150 0.945 0.0183 +L52 C13 H7 SINGLE n 1.085 0.0150 0.943 0.0163 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -125,74 +174,75 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -L52 O2 C19 N2 123.949 1.50 -L52 O2 C19 C18 120.878 1.50 -L52 N2 C19 C18 115.173 1.50 -L52 O3 N2 C19 120.051 1.50 -L52 O3 N2 H12 117.829 2.59 -L52 C19 N2 H12 122.120 2.48 -L52 N2 O3 H13 108.051 2.18 -L52 C19 C18 C20 111.511 2.91 -L52 C19 C18 N1 110.342 2.62 -L52 C19 C18 H1 108.061 1.50 -L52 C20 C18 N1 111.308 2.28 -L52 C20 C18 H1 107.838 1.50 -L52 N1 C18 H1 108.209 1.50 -L52 C18 C20 N3 111.883 2.59 -L52 C18 C20 H15 108.842 1.50 -L52 C18 C20 H14 108.842 1.50 -L52 N3 C20 H15 108.870 1.50 -L52 N3 C20 H14 108.870 1.50 -L52 H15 C20 H14 107.873 1.50 -L52 C20 N3 H16 109.962 3.00 -L52 C20 N3 H17 109.962 3.00 -L52 H16 N3 H17 107.243 3.00 -L52 C18 N1 C1 121.852 1.50 -L52 C18 N1 H2 118.788 1.91 -L52 C1 N1 H2 119.360 1.94 -L52 N1 C1 O1 122.394 1.50 -L52 N1 C1 C2 116.740 1.50 -L52 O1 C1 C2 120.865 1.50 -L52 C1 C2 C3 120.519 2.80 -L52 C1 C2 C7 120.519 2.80 -L52 C3 C2 C7 118.961 1.50 -L52 C2 C7 C6 120.531 1.50 -L52 C2 C7 H6 119.831 1.50 -L52 C6 C7 H6 119.637 1.50 -L52 C7 C6 C5 120.739 1.50 -L52 C7 C6 H5 119.576 1.50 -L52 C5 C6 H5 119.678 1.50 -L52 C4 C5 C6 118.511 1.50 -L52 C4 C5 C8 120.744 1.50 -L52 C6 C5 C8 120.744 1.50 -L52 C3 C4 C5 120.739 1.50 -L52 C3 C4 H4 119.576 1.50 -L52 C5 C4 H4 119.678 1.50 -L52 C2 C3 C4 120.531 1.50 -L52 C2 C3 H3 119.831 1.50 -L52 C4 C3 H3 119.637 1.50 -L52 C5 C8 C9 176.997 1.60 -L52 C8 C9 C10 178.912 1.50 -L52 C9 C10 C11 178.912 1.50 -L52 C10 C11 C12 176.997 1.60 -L52 C11 C12 C17 120.667 1.50 -L52 C11 C12 C13 120.667 1.50 -L52 C17 C12 C13 118.666 1.50 -L52 C12 C17 C16 120.307 1.50 -L52 C12 C17 H11 119.875 1.50 -L52 C16 C17 H11 119.818 1.50 -L52 C17 C16 C15 120.334 1.50 -L52 C17 C16 H10 119.787 1.50 -L52 C15 C16 H10 119.878 1.50 -L52 C16 C15 C14 120.052 1.50 -L52 C16 C15 H9 119.974 1.50 -L52 C14 C15 H9 119.974 1.50 -L52 C13 C14 C15 120.334 1.50 -L52 C13 C14 H8 119.787 1.50 -L52 C15 C14 H8 119.878 1.50 -L52 C12 C13 C14 120.307 1.50 -L52 C12 C13 H7 119.875 1.50 -L52 C14 C13 H7 119.818 1.50 +L52 O2 C19 N2 123.728 1.50 +L52 O2 C19 C18 121.040 1.91 +L52 N2 C19 C18 115.232 1.50 +L52 O3 N2 C19 119.607 1.50 +L52 O3 N2 H12 117.948 3.00 +L52 C19 N2 H12 122.445 3.00 +L52 N2 O3 H13 108.689 1.73 +L52 C19 C18 C20 110.513 3.00 +L52 C19 C18 N1 110.703 3.00 +L52 C19 C18 H1 108.054 1.98 +L52 C20 C18 N1 110.660 1.80 +L52 C20 C18 H1 107.998 1.50 +L52 N1 C18 H1 108.164 1.50 +L52 C18 C20 N3 111.845 3.00 +L52 C18 C20 H15 109.115 1.50 +L52 C18 C20 H14 109.115 1.50 +L52 N3 C20 H15 109.260 1.50 +L52 N3 C20 H14 109.260 1.50 +L52 H15 C20 H14 108.003 1.50 +L52 C20 N3 H16 110.896 3.00 +L52 C20 N3 H17 110.896 3.00 +L52 H16 N3 H17 108.079 3.00 +L52 C18 N1 C1 121.773 3.00 +L52 C18 N1 H2 118.823 3.00 +L52 C1 N1 H2 119.404 3.00 +L52 N1 C1 O1 122.301 1.57 +L52 N1 C1 C2 116.715 1.52 +L52 O1 C1 C2 120.984 1.50 +L52 C1 C2 C3 120.492 3.00 +L52 C1 C2 C7 120.492 3.00 +L52 C3 C2 C7 119.016 1.50 +L52 C2 C7 C6 120.512 1.50 +L52 C2 C7 H6 119.837 1.50 +L52 C6 C7 H6 119.651 1.50 +L52 C7 C6 C5 120.682 1.50 +L52 C7 C6 H5 119.614 1.50 +L52 C5 C6 H5 119.703 1.50 +L52 C4 C5 C6 118.596 1.50 +L52 C4 C5 C8 120.702 1.50 +L52 C6 C5 C8 120.702 1.50 +L52 C3 C4 C5 120.682 1.50 +L52 C3 C4 H4 119.614 1.50 +L52 C5 C4 H4 119.703 1.50 +L52 C2 C3 C4 120.512 1.50 +L52 C2 C3 H3 119.837 1.50 +L52 C4 C3 H3 119.651 1.50 +L52 C5 C8 C9 180.000 3.00 +L52 C8 C9 C10 180.000 3.00 +L52 C9 C10 C11 180.000 3.00 +L52 C10 C11 C12 180.000 3.00 +L52 C11 C12 C17 120.618 1.50 +L52 C11 C12 C13 120.618 1.50 +L52 C17 C12 C13 118.763 1.50 +L52 C12 C17 C16 120.207 1.50 +L52 C12 C17 H11 119.917 1.50 +L52 C16 C17 H11 119.876 1.50 +L52 C17 C16 C15 120.377 1.50 +L52 C17 C16 H10 119.757 1.50 +L52 C15 C16 H10 119.867 1.50 +L52 C16 C15 C14 120.069 1.50 +L52 C16 C15 H9 119.966 1.50 +L52 C14 C15 H9 119.966 1.50 +L52 C13 C14 C15 120.377 1.50 +L52 C13 C14 H8 119.757 1.50 +L52 C15 C14 H8 119.867 1.50 +L52 C12 C13 C14 120.207 1.50 +L52 C12 C13 H7 119.917 1.50 +L52 C14 C13 H7 119.876 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -203,30 +253,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -L52 const_43 C1 C2 C7 C6 180.000 10.0 2 -L52 const_23 C1 C2 C3 C4 180.000 10.0 2 -L52 const_37 C5 C6 C7 C2 0.000 10.0 2 -L52 const_35 C8 C5 C6 C7 180.000 10.0 2 -L52 const_30 C3 C4 C5 C8 180.000 10.0 2 -L52 other_tor_1 C9 C8 C5 C4 90.000 10.0 1 -L52 const_25 C2 C3 C4 C5 0.000 10.0 2 -L52 other_tor_3 C5 C8 C9 C10 180.000 10.0 1 -L52 other_tor_4 C11 C10 C9 C8 180.000 10.0 1 -L52 other_tor_5 C9 C10 C11 C12 180.000 10.0 1 -L52 other_tor_6 C10 C11 C12 C17 90.000 10.0 1 -L52 sp2_sp2_3 O2 C19 N2 O3 0.000 5.0 2 -L52 sp2_sp3_3 O2 C19 C18 C20 0.000 10.0 6 -L52 const_sp2_sp2_3 C11 C12 C17 C16 180.000 5.0 2 -L52 const_47 C11 C12 C13 C14 180.000 10.0 2 -L52 const_sp2_sp2_5 C15 C16 C17 C12 0.000 5.0 2 -L52 const_sp2_sp2_9 C14 C15 C16 C17 0.000 5.0 2 -L52 const_13 C13 C14 C15 C16 0.000 10.0 2 -L52 const_17 C12 C13 C14 C15 0.000 10.0 2 -L52 sp3_sp3_1 C19 C18 C20 N3 180.000 10.0 3 -L52 sp2_sp3_9 C1 N1 C18 C19 0.000 10.0 6 -L52 sp3_sp3_10 C18 C20 N3 H16 180.000 10.0 3 -L52 sp2_sp2_7 O1 C1 N1 C18 0.000 5.0 2 -L52 sp2_sp2_9 N1 C1 C2 C3 180.000 5.0 2 +L52 const_0 C1 C2 C7 C6 180.000 0.0 1 +L52 const_1 C1 C2 C3 C4 180.000 0.0 1 +L52 const_2 C5 C6 C7 C2 0.000 0.0 1 +L52 const_3 C8 C5 C6 C7 180.000 0.0 1 +L52 const_4 C3 C4 C5 C8 180.000 0.0 1 +L52 const_5 C2 C3 C4 C5 0.000 0.0 1 +L52 sp2_sp2_1 O2 C19 N2 O3 0.000 5.0 2 +L52 sp2_sp3_1 O2 C19 C18 C20 0.000 20.0 6 +L52 const_6 C11 C12 C17 C16 180.000 0.0 1 +L52 const_7 C11 C12 C13 C14 180.000 0.0 1 +L52 const_8 C15 C16 C17 C12 0.000 0.0 1 +L52 const_9 C14 C15 C16 C17 0.000 0.0 1 +L52 const_10 C13 C14 C15 C16 0.000 0.0 1 +L52 const_11 C12 C13 C14 C15 0.000 0.0 1 +L52 sp3_sp3_1 C19 C18 C20 N3 180.000 10.0 3 +L52 sp2_sp3_2 C1 N1 C18 C19 0.000 20.0 6 +L52 sp3_sp3_2 C18 C20 N3 H16 180.000 10.0 3 +L52 sp2_sp2_2 O1 C1 N1 C18 0.000 5.0 2 +L52 sp2_sp2_3 N1 C1 C2 C3 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -235,71 +281,92 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -L52 chir_1 C18 N1 C19 C20 positive +L52 chir_1 C18 N1 C19 C20 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -L52 plan-1 C1 0.020 -L52 plan-1 C2 0.020 -L52 plan-1 C3 0.020 -L52 plan-1 C4 0.020 -L52 plan-1 C5 0.020 -L52 plan-1 C6 0.020 -L52 plan-1 C7 0.020 -L52 plan-1 C8 0.020 -L52 plan-1 H3 0.020 -L52 plan-1 H4 0.020 -L52 plan-1 H5 0.020 -L52 plan-1 H6 0.020 -L52 plan-2 C11 0.020 -L52 plan-2 C12 0.020 -L52 plan-2 C13 0.020 -L52 plan-2 C14 0.020 -L52 plan-2 C15 0.020 -L52 plan-2 C16 0.020 -L52 plan-2 C17 0.020 -L52 plan-2 H10 0.020 -L52 plan-2 H11 0.020 -L52 plan-2 H7 0.020 -L52 plan-2 H8 0.020 -L52 plan-2 H9 0.020 -L52 plan-3 C18 0.020 -L52 plan-3 C19 0.020 -L52 plan-3 N2 0.020 -L52 plan-3 O2 0.020 -L52 plan-4 C19 0.020 -L52 plan-4 H12 0.020 -L52 plan-4 N2 0.020 -L52 plan-4 O3 0.020 -L52 plan-5 C1 0.020 -L52 plan-5 C18 0.020 -L52 plan-5 H2 0.020 -L52 plan-5 N1 0.020 -L52 plan-6 C1 0.020 -L52 plan-6 C2 0.020 -L52 plan-6 N1 0.020 -L52 plan-6 O1 0.020 +L52 plan-1 C1 0.020 +L52 plan-1 C2 0.020 +L52 plan-1 C3 0.020 +L52 plan-1 C4 0.020 +L52 plan-1 C5 0.020 +L52 plan-1 C6 0.020 +L52 plan-1 C7 0.020 +L52 plan-1 C8 0.020 +L52 plan-1 H3 0.020 +L52 plan-1 H4 0.020 +L52 plan-1 H5 0.020 +L52 plan-1 H6 0.020 +L52 plan-2 C11 0.020 +L52 plan-2 C12 0.020 +L52 plan-2 C13 0.020 +L52 plan-2 C14 0.020 +L52 plan-2 C15 0.020 +L52 plan-2 C16 0.020 +L52 plan-2 C17 0.020 +L52 plan-2 H10 0.020 +L52 plan-2 H11 0.020 +L52 plan-2 H7 0.020 +L52 plan-2 H8 0.020 +L52 plan-2 H9 0.020 +L52 plan-3 C18 0.020 +L52 plan-3 C19 0.020 +L52 plan-3 N2 0.020 +L52 plan-3 O2 0.020 +L52 plan-4 C19 0.020 +L52 plan-4 H12 0.020 +L52 plan-4 N2 0.020 +L52 plan-4 O3 0.020 +L52 plan-5 C1 0.020 +L52 plan-5 C18 0.020 +L52 plan-5 H2 0.020 +L52 plan-5 N1 0.020 +L52 plan-6 C1 0.020 +L52 plan-6 C2 0.020 +L52 plan-6 N1 0.020 +L52 plan-6 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +L52 ring-1 C2 YES +L52 ring-1 C7 YES +L52 ring-1 C6 YES +L52 ring-1 C5 YES +L52 ring-1 C4 YES +L52 ring-1 C3 YES +L52 ring-2 C12 YES +L52 ring-2 C17 YES +L52 ring-2 C16 YES +L52 ring-2 C15 YES +L52 ring-2 C14 YES +L52 ring-2 C13 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -L52 SMILES ACDLabs 12.01 O=C(NC(C(=O)NO)CN)c2ccc(C#CC#Cc1ccccc1)cc2 -L52 InChI InChI 1.03 InChI=1S/C20H17N3O3/c21-14-18(20(25)23-26)22-19(24)17-12-10-16(11-13-17)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,10-13,18,26H,14,21H2,(H,22,24)(H,23,25)/t18-/m0/s1 -L52 InChIKey InChI 1.03 RMTUQHBOIGEBSC-SFHVURJKSA-N -L52 SMILES_CANONICAL CACTVS 3.370 NC[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)C(=O)NO -L52 SMILES CACTVS 3.370 NC[CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)C(=O)NO -L52 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)N[C@@H](CN)C(=O)NO -L52 SMILES "OpenEye OEToolkits" 1.7.6 c1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)NC(CN)C(=O)NO +L52 SMILES ACDLabs 12.01 "O=C(NC(C(=O)NO)CN)c2ccc(C#CC#Cc1ccccc1)cc2" +L52 InChI InChI 1.03 "InChI=1S/C20H17N3O3/c21-14-18(20(25)23-26)22-19(24)17-12-10-16(11-13-17)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,10-13,18,26H,14,21H2,(H,22,24)(H,23,25)/t18-/m0/s1" +L52 InChIKey InChI 1.03 RMTUQHBOIGEBSC-SFHVURJKSA-N +L52 SMILES_CANONICAL CACTVS 3.370 "NC[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)C(=O)NO" +L52 SMILES CACTVS 3.370 "NC[CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)C(=O)NO" +L52 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)N[C@@H](CN)C(=O)NO" +L52 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)NC(CN)C(=O)NO" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -L52 acedrg 243 "dictionary generator" -L52 acedrg_database 11 "data source" -L52 rdkit 2017.03.2 "Chemoinformatics tool" -L52 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +L52 acedrg 326 "dictionary generator" +L52 acedrg_database 12 "data source" +L52 rdkit 2023.03.3 "Chemoinformatics tool" +L52 servalcat 0.4.120 'optimization tool' diff --git a/l/L53.cif b/l/L53.cif index c1a9a6dac..f11d4c6e9 100644 --- a/l/L53.cif +++ b/l/L53.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,120 +7,172 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -L53 L53 4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3S)-3-hydroxy-1-nitroso-1-oxobutan-2-yl]benzamide NON-POLYMER 45 28 . -# +L53 L53 "4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3S)-3-hydroxy-1-nitroso-1-oxobutan-2-yl]benzamide" NON-POLYMER 45 28 . + data_comp_L53 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -L53 O01 O O 0 26.465 -19.955 3.228 -L53 C02 C C 0 26.493 -20.938 2.488 -L53 N03 N N 0 27.510 -21.211 1.730 -L53 O04 O O 0 28.564 -20.486 1.687 -L53 C05 C CH1 0 25.300 -21.883 2.436 -L53 N06 N NH1 0 24.723 -22.059 3.766 -L53 C07 C C 0 24.052 -23.161 4.134 -L53 O08 O O 0 23.856 -24.113 3.377 -L53 C09 C CR6 0 23.522 -23.195 5.541 -L53 C10 C CR16 0 24.055 -24.070 6.478 -L53 C11 C CR16 0 23.562 -24.103 7.776 -L53 C12 C CR6 0 22.519 -23.255 8.164 -L53 C13 C CSP 0 21.997 -23.287 9.504 -L53 C14 C CSP 0 21.346 -22.829 10.563 -L53 C15 C CSP 0 20.790 -23.337 11.782 -L53 C16 C CSP 0 20.103 -23.467 12.762 -L53 C17 C CR6 0 19.357 -23.608 13.983 -L53 C18 C CR16 0 18.315 -22.732 14.297 -L53 C19 C CR16 0 17.598 -22.865 15.470 -L53 C20 C CR6 0 17.901 -23.887 16.377 -L53 N21 N NH2 0 17.190 -24.023 17.547 -L53 C22 C CR16 0 18.944 -24.767 16.067 -L53 C23 C CR16 0 19.656 -24.627 14.892 -L53 C24 C CR16 0 21.986 -22.381 7.210 -L53 C25 C CR16 0 22.483 -22.354 5.918 -L53 C26 C CH1 0 24.277 -21.368 1.399 -L53 O27 O OH1 0 23.344 -22.410 1.111 -L53 C28 C CH3 0 23.525 -20.133 1.852 -L53 H05 H H 0 25.632 -22.761 2.123 -L53 HN06 H H 0 24.816 -21.410 4.344 -L53 H10 H H 0 24.759 -24.645 6.233 -L53 H11 H H 0 23.935 -24.700 8.400 -L53 H18 H H 0 18.096 -22.038 13.700 -L53 H19 H H 0 16.899 -22.265 15.665 -L53 HN21 H H 0 17.560 -24.414 18.239 -L53 HN2A H H 0 16.369 -23.719 17.596 -L53 H22 H H 0 19.159 -25.459 16.667 -L53 H23 H H 0 20.353 -25.229 14.702 -L53 H24 H H 0 21.282 -21.804 7.449 -L53 H25 H H 0 22.113 -21.758 5.291 -L53 H26 H H 0 24.768 -21.149 0.570 -L53 HO27 H H 0 22.897 -22.209 0.419 -L53 H28 H H 0 22.858 -19.898 1.181 -L53 H28A H H 0 24.145 -19.391 1.961 -L53 H28B H H 0 23.078 -20.310 2.698 +L53 O01 O01 O O 0 26.392 -19.896 2.973 +L53 C02 C02 C C 0 26.417 -20.866 2.255 +L53 N03 N03 N N20 0 27.404 -21.076 1.394 +L53 O04 O04 O O 0 28.357 -20.234 1.320 +L53 C05 C05 C CH1 0 25.289 -21.889 2.340 +L53 N06 N06 N NH1 0 24.822 -22.051 3.716 +L53 C07 C07 C C 0 24.682 -23.214 4.400 +L53 O08 O08 O O 0 25.108 -24.284 3.949 +L53 C09 C09 C CR6 0 23.897 -23.203 5.696 +L53 C10 C10 C CR16 0 24.075 -24.271 6.570 +L53 C11 C11 C CR16 0 23.404 -24.329 7.773 +L53 C12 C12 C CR6 0 22.538 -23.312 8.155 +L53 C13 C13 C CSP 0 21.837 -23.372 9.407 +L53 C14 C14 C CSP 0 21.239 -23.426 10.449 +L53 C15 C15 C CSP 0 20.547 -23.491 11.636 +L53 C16 C16 C CSP 0 19.940 -23.549 12.671 +L53 C17 C17 C CR6 0 19.215 -23.618 13.909 +L53 C18 C18 C CR16 0 18.287 -22.636 14.248 +L53 C19 C19 C CR16 0 17.589 -22.696 15.433 +L53 C20 C20 C CR6 0 17.797 -23.753 16.332 +L53 N21 N21 N NH2 0 17.098 -23.820 17.528 +L53 C22 C22 C CR16 0 18.733 -24.740 15.989 +L53 C23 C23 C CR16 0 19.424 -24.668 14.800 +L53 C24 C24 C CR16 0 22.364 -22.236 7.291 +L53 C25 C25 C CR16 0 23.042 -22.178 6.090 +L53 C26 C26 C CH1 0 24.170 -21.537 1.331 +L53 O27 O27 O OH1 0 23.336 -22.693 1.247 +L53 C28 C28 C CH3 0 23.324 -20.314 1.619 +L53 H05 H05 H H 0 25.671 -22.754 2.047 +L53 HN06 HN06 H H 0 24.689 -21.298 4.136 +L53 H10 H10 H H 0 24.655 -24.974 6.338 +L53 H11 H11 H H 0 23.536 -25.069 8.343 +L53 H18 H18 H H 0 18.131 -21.917 13.656 +L53 H19 H19 H H 0 16.964 -22.024 15.646 +L53 HN21 HN21 H H 0 17.236 -24.488 18.086 +L53 HN2A HN2A H H 0 16.512 -23.194 17.735 +L53 H22 H22 H H 0 18.887 -25.458 16.579 +L53 H23 H23 H H 0 20.050 -25.342 14.587 +L53 H24 H24 H H 0 21.780 -21.535 7.531 +L53 H25 H25 H H 0 22.898 -21.443 5.521 +L53 H26 H26 H H 0 24.609 -21.401 0.455 +L53 HO27 HO27 H H 0 22.813 -22.662 0.556 +L53 H28 H28 H H 0 22.664 -20.204 0.914 +L53 H28A H28A H H 0 23.891 -19.525 1.655 +L53 H28B H28B H H 0 22.870 -20.426 2.471 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +L53 O01 O(CCN) +L53 C02 C(CCHN)(NO)(O) +L53 N03 N(CCO)(O) +L53 O04 O(NC) +L53 C05 C(CCHO)(CNO)(NCH)(H) +L53 N06 N(CC[6a]O)(CCCH)(H) +L53 C07 C(C[6a]C[6a]2)(NCH)(O) +L53 O08 O(CC[6a]N) +L53 C09 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +L53 C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +L53 C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +L53 C12 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +L53 C13 C(C[6a]C[6a]2)(CC) +L53 C14 C(CC[6a])(CC) +L53 C15 C(CC[6a])(CC) +L53 C16 C(C[6a]C[6a]2)(CC) +L53 C17 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +L53 C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +L53 C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +L53 C20 C[6a](C[6a]C[6a]H)2(NHH){1|C<3>,2|H<1>} +L53 N21 N(C[6a]C[6a]2)(H)2 +L53 C22 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +L53 C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +L53 C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +L53 C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +L53 C26 C(CCHN)(CH3)(OH)(H) +L53 O27 O(CCCH)(H) +L53 C28 C(CCHO)(H)3 +L53 H05 H(CCCN) +L53 HN06 H(NCC) +L53 H10 H(C[6a]C[6a]2) +L53 H11 H(C[6a]C[6a]2) +L53 H18 H(C[6a]C[6a]2) +L53 H19 H(C[6a]C[6a]2) +L53 HN21 H(NC[6a]H) +L53 HN2A H(NC[6a]H) +L53 H22 H(C[6a]C[6a]2) +L53 H23 H(C[6a]C[6a]2) +L53 H24 H(C[6a]C[6a]2) +L53 H25 H(C[6a]C[6a]2) +L53 H26 H(CCCO) +L53 HO27 H(OC) +L53 H28 H(CCHH) +L53 H28A H(CCHH) +L53 H28B H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -L53 O01 C02 DOUBLE n 1.225 0.0199 1.225 0.0199 -L53 C02 N03 SINGLE n 1.288 0.0200 1.288 0.0200 -L53 C02 C05 SINGLE n 1.520 0.0102 1.520 0.0102 -L53 N03 O04 DOUBLE n 1.276 0.0200 1.276 0.0200 -L53 C05 C26 SINGLE n 1.541 0.0100 1.541 0.0100 -L53 C05 N06 SINGLE n 1.454 0.0100 1.454 0.0100 -L53 N06 C07 SINGLE n 1.337 0.0101 1.337 0.0101 -L53 C07 O08 DOUBLE n 1.230 0.0114 1.230 0.0114 -L53 C07 C09 SINGLE n 1.502 0.0100 1.502 0.0100 -L53 C09 C25 DOUBLE y 1.385 0.0100 1.385 0.0100 -L53 C09 C10 SINGLE y 1.385 0.0100 1.385 0.0100 -L53 C10 C11 DOUBLE y 1.383 0.0120 1.383 0.0120 -L53 C11 C12 SINGLE y 1.396 0.0100 1.396 0.0100 -L53 C12 C24 DOUBLE y 1.396 0.0100 1.396 0.0100 -L53 C12 C13 SINGLE n 1.437 0.0100 1.437 0.0100 -L53 C13 C14 TRIPLE n 1.202 0.0100 1.202 0.0100 -L53 C14 C15 SINGLE n 1.372 0.0100 1.372 0.0100 -L53 C15 C16 TRIPLE n 1.202 0.0100 1.202 0.0100 -L53 C16 C17 SINGLE n 1.437 0.0100 1.437 0.0100 -L53 C17 C18 DOUBLE y 1.394 0.0100 1.394 0.0100 -L53 C17 C23 SINGLE y 1.394 0.0100 1.394 0.0100 -L53 C18 C19 SINGLE y 1.377 0.0100 1.377 0.0100 -L53 C19 C20 DOUBLE y 1.396 0.0104 1.396 0.0104 -L53 C20 C22 SINGLE y 1.396 0.0104 1.396 0.0104 -L53 C20 N21 SINGLE n 1.375 0.0178 1.375 0.0178 -L53 C22 C23 DOUBLE y 1.377 0.0100 1.377 0.0100 -L53 C24 C25 SINGLE y 1.381 0.0100 1.381 0.0100 -L53 C26 O27 SINGLE n 1.428 0.0100 1.428 0.0100 -L53 C26 C28 SINGLE n 1.513 0.0100 1.513 0.0100 -L53 C05 H05 SINGLE n 1.089 0.0100 0.989 0.0198 -L53 N06 HN06 SINGLE n 1.016 0.0100 0.872 0.0200 -L53 C10 H10 SINGLE n 1.082 0.0130 0.941 0.0168 -L53 C11 H11 SINGLE n 1.082 0.0130 0.941 0.0168 -L53 C18 H18 SINGLE n 1.082 0.0130 0.941 0.0168 -L53 C19 H19 SINGLE n 1.082 0.0130 0.941 0.0138 -L53 N21 HN21 SINGLE n 1.016 0.0100 0.877 0.0200 -L53 N21 HN2A SINGLE n 1.016 0.0100 0.877 0.0200 -L53 C22 H22 SINGLE n 1.082 0.0130 0.941 0.0138 -L53 C23 H23 SINGLE n 1.082 0.0130 0.941 0.0168 -L53 C24 H24 SINGLE n 1.082 0.0130 0.941 0.0168 -L53 C25 H25 SINGLE n 1.082 0.0130 0.941 0.0168 -L53 C26 H26 SINGLE n 1.089 0.0100 0.987 0.0200 -L53 O27 HO27 SINGLE n 0.970 0.0120 0.848 0.0200 -L53 C28 H28 SINGLE n 1.089 0.0100 0.974 0.0145 -L53 C28 H28A SINGLE n 1.089 0.0100 0.974 0.0145 -L53 C28 H28B SINGLE n 1.089 0.0100 0.974 0.0145 +L53 O01 C02 DOUBLE n 1.203 0.0145 1.203 0.0145 +L53 C02 N03 SINGLE n 1.314 0.0200 1.314 0.0200 +L53 C02 C05 SINGLE n 1.518 0.0113 1.518 0.0113 +L53 N03 O04 DOUBLE n 1.269 0.0200 1.269 0.0200 +L53 C05 C26 SINGLE n 1.540 0.0100 1.540 0.0100 +L53 C05 N06 SINGLE n 1.454 0.0100 1.454 0.0100 +L53 N06 C07 SINGLE n 1.336 0.0139 1.336 0.0139 +L53 C07 O08 DOUBLE n 1.230 0.0143 1.230 0.0143 +L53 C07 C09 SINGLE n 1.501 0.0108 1.501 0.0108 +L53 C09 C25 DOUBLE y 1.386 0.0100 1.386 0.0100 +L53 C09 C10 SINGLE y 1.386 0.0100 1.386 0.0100 +L53 C10 C11 DOUBLE y 1.378 0.0100 1.378 0.0100 +L53 C11 C12 SINGLE y 1.393 0.0121 1.393 0.0121 +L53 C12 C24 DOUBLE y 1.393 0.0121 1.393 0.0121 +L53 C12 C13 SINGLE n 1.436 0.0100 1.436 0.0100 +L53 C13 C14 TRIPLE n 1.202 0.0177 1.202 0.0177 +L53 C14 C15 SINGLE n 1.375 0.0107 1.375 0.0107 +L53 C15 C16 TRIPLE n 1.202 0.0177 1.202 0.0177 +L53 C16 C17 SINGLE n 1.436 0.0100 1.436 0.0100 +L53 C17 C18 DOUBLE y 1.393 0.0121 1.393 0.0121 +L53 C17 C23 SINGLE y 1.393 0.0121 1.393 0.0121 +L53 C18 C19 SINGLE y 1.377 0.0100 1.377 0.0100 +L53 C19 C20 DOUBLE y 1.402 0.0100 1.402 0.0100 +L53 C20 C22 SINGLE y 1.402 0.0100 1.402 0.0100 +L53 C20 N21 SINGLE n 1.376 0.0200 1.376 0.0200 +L53 C22 C23 DOUBLE y 1.377 0.0100 1.377 0.0100 +L53 C24 C25 SINGLE y 1.381 0.0100 1.381 0.0100 +L53 C26 O27 SINGLE n 1.426 0.0100 1.426 0.0100 +L53 C26 C28 SINGLE n 1.508 0.0116 1.508 0.0116 +L53 C05 H05 SINGLE n 1.092 0.0100 0.991 0.0200 +L53 N06 HN06 SINGLE n 1.013 0.0120 0.876 0.0200 +L53 C10 H10 SINGLE n 1.085 0.0150 0.942 0.0169 +L53 C11 H11 SINGLE n 1.085 0.0150 0.943 0.0163 +L53 C18 H18 SINGLE n 1.085 0.0150 0.944 0.0152 +L53 C19 H19 SINGLE n 1.085 0.0150 0.942 0.0140 +L53 N21 HN21 SINGLE n 1.013 0.0120 0.880 0.0200 +L53 N21 HN2A SINGLE n 1.013 0.0120 0.880 0.0200 +L53 C22 H22 SINGLE n 1.085 0.0150 0.942 0.0140 +L53 C23 H23 SINGLE n 1.085 0.0150 0.944 0.0152 +L53 C24 H24 SINGLE n 1.085 0.0150 0.943 0.0163 +L53 C25 H25 SINGLE n 1.085 0.0150 0.942 0.0169 +L53 C26 H26 SINGLE n 1.092 0.0100 0.988 0.0200 +L53 O27 HO27 SINGLE n 0.972 0.0180 0.864 0.0200 +L53 C28 H28 SINGLE n 1.092 0.0100 0.972 0.0156 +L53 C28 H28A SINGLE n 1.092 0.0100 0.972 0.0156 +L53 C28 H28B SINGLE n 1.092 0.0100 0.972 0.0156 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -129,78 +180,79 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -L53 O01 C02 N03 121.618 3.00 -L53 O01 C02 C05 120.039 1.61 -L53 N03 C02 C05 118.342 3.00 -L53 C02 N03 O04 120.000 3.00 -L53 C02 C05 C26 109.349 1.50 -L53 C02 C05 N06 110.435 1.50 -L53 C02 C05 H05 107.912 1.50 -L53 C26 C05 N06 111.308 2.28 -L53 C26 C05 H05 108.179 1.50 -L53 N06 C05 H05 108.209 1.50 -L53 C05 N06 C07 121.852 1.50 -L53 C05 N06 HN06 118.788 1.91 -L53 C07 N06 HN06 119.360 1.94 -L53 N06 C07 O08 122.394 1.50 -L53 N06 C07 C09 116.740 1.50 -L53 O08 C07 C09 120.865 1.50 -L53 C07 C09 C25 120.519 2.80 -L53 C07 C09 C10 120.519 2.80 -L53 C25 C09 C10 118.961 1.50 -L53 C09 C10 C11 120.531 1.50 -L53 C09 C10 H10 119.831 1.50 -L53 C11 C10 H10 119.637 1.50 -L53 C10 C11 C12 120.739 1.50 -L53 C10 C11 H11 119.576 1.50 -L53 C12 C11 H11 119.678 1.50 -L53 C11 C12 C24 118.511 1.50 -L53 C11 C12 C13 120.744 1.50 -L53 C24 C12 C13 120.744 1.50 -L53 C12 C13 C14 176.997 1.60 -L53 C13 C14 C15 178.912 1.50 -L53 C14 C15 C16 178.912 1.50 -L53 C15 C16 C17 176.997 1.60 -L53 C16 C17 C18 120.813 1.50 -L53 C16 C17 C23 120.813 1.50 -L53 C18 C17 C23 118.374 1.50 -L53 C17 C18 C19 121.218 1.50 -L53 C17 C18 H18 119.561 1.50 -L53 C19 C18 H18 119.221 1.50 -L53 C18 C19 C20 120.441 1.50 -L53 C18 C19 H19 120.067 1.50 -L53 C20 C19 H19 119.492 1.50 -L53 C19 C20 C22 118.308 1.50 -L53 C19 C20 N21 120.846 1.50 -L53 C22 C20 N21 120.846 1.50 -L53 C20 N21 HN21 119.811 2.73 -L53 C20 N21 HN2A 119.811 2.73 -L53 HN21 N21 HN2A 120.379 3.00 -L53 C20 C22 C23 120.441 1.50 -L53 C20 C22 H22 119.492 1.50 -L53 C23 C22 H22 120.067 1.50 -L53 C17 C23 C22 121.218 1.50 -L53 C17 C23 H23 119.561 1.50 -L53 C22 C23 H23 119.221 1.50 -L53 C12 C24 C25 120.739 1.50 -L53 C12 C24 H24 119.678 1.50 -L53 C25 C24 H24 119.576 1.50 -L53 C09 C25 C24 120.531 1.50 -L53 C09 C25 H25 119.831 1.50 -L53 C24 C25 H25 119.637 1.50 -L53 C05 C26 O27 108.919 1.50 -L53 C05 C26 C28 112.076 1.65 -L53 C05 C26 H26 108.267 2.06 -L53 O27 C26 C28 109.779 2.11 -L53 O27 C26 H26 108.878 1.50 -L53 C28 C26 H26 108.799 1.50 -L53 C26 O27 HO27 109.608 2.55 -L53 C26 C28 H28 109.564 1.50 -L53 C26 C28 H28A 109.564 1.50 -L53 C26 C28 H28B 109.564 1.50 -L53 H28 C28 H28A 109.425 1.50 -L53 H28 C28 H28B 109.425 1.50 -L53 H28A C28 H28B 109.425 1.50 +L53 O01 C02 N03 121.389 1.50 +L53 O01 C02 C05 118.969 1.60 +L53 N03 C02 C05 119.643 3.00 +L53 C02 N03 O04 115.031 3.00 +L53 C02 C05 C26 109.529 1.50 +L53 C02 C05 N06 110.516 3.00 +L53 C02 C05 H05 107.830 1.50 +L53 C26 C05 N06 113.358 1.50 +L53 C26 C05 H05 107.919 1.50 +L53 N06 C05 H05 108.164 1.50 +L53 C05 N06 C07 121.773 3.00 +L53 C05 N06 HN06 118.823 3.00 +L53 C07 N06 HN06 119.404 3.00 +L53 N06 C07 O08 122.301 1.57 +L53 N06 C07 C09 116.715 1.52 +L53 O08 C07 C09 120.984 1.50 +L53 C07 C09 C25 120.492 3.00 +L53 C07 C09 C10 120.492 3.00 +L53 C25 C09 C10 119.016 1.50 +L53 C09 C10 C11 120.512 1.50 +L53 C09 C10 H10 119.837 1.50 +L53 C11 C10 H10 119.651 1.50 +L53 C10 C11 C12 120.682 1.50 +L53 C10 C11 H11 119.614 1.50 +L53 C12 C11 H11 119.703 1.50 +L53 C11 C12 C24 118.596 1.50 +L53 C11 C12 C13 120.702 1.50 +L53 C24 C12 C13 120.702 1.50 +L53 C12 C13 C14 180.000 3.00 +L53 C13 C14 C15 180.000 3.00 +L53 C14 C15 C16 180.000 3.00 +L53 C15 C16 C17 180.000 3.00 +L53 C16 C17 C18 120.757 1.50 +L53 C16 C17 C23 120.757 1.50 +L53 C18 C17 C23 118.485 1.50 +L53 C17 C18 C19 121.050 1.50 +L53 C17 C18 H18 119.642 1.50 +L53 C19 C18 H18 119.309 1.50 +L53 C18 C19 C20 120.510 1.50 +L53 C18 C19 H19 120.012 1.50 +L53 C20 C19 H19 119.478 1.50 +L53 C19 C20 C22 118.395 1.50 +L53 C19 C20 N21 120.803 1.50 +L53 C22 C20 N21 120.803 1.50 +L53 C20 N21 HN21 119.681 3.00 +L53 C20 N21 HN2A 119.681 3.00 +L53 HN21 N21 HN2A 120.637 3.00 +L53 C20 C22 C23 120.510 1.50 +L53 C20 C22 H22 119.478 1.50 +L53 C23 C22 H22 120.012 1.50 +L53 C17 C23 C22 121.050 1.50 +L53 C17 C23 H23 119.642 1.50 +L53 C22 C23 H23 119.309 1.50 +L53 C12 C24 C25 120.682 1.50 +L53 C12 C24 H24 119.703 1.50 +L53 C25 C24 H24 119.614 1.50 +L53 C09 C25 C24 120.512 1.50 +L53 C09 C25 H25 119.837 1.50 +L53 C24 C25 H25 119.651 1.50 +L53 C05 C26 O27 109.366 3.00 +L53 C05 C26 C28 112.541 2.53 +L53 C05 C26 H26 108.068 3.00 +L53 O27 C26 C28 109.974 3.00 +L53 O27 C26 H26 109.323 1.86 +L53 C28 C26 H26 109.170 2.61 +L53 C26 O27 HO27 109.544 3.00 +L53 C26 C28 H28 109.532 1.50 +L53 C26 C28 H28A 109.532 1.50 +L53 C26 C28 H28B 109.532 1.50 +L53 H28 C28 H28A 109.425 1.50 +L53 H28 C28 H28B 109.425 1.50 +L53 H28A C28 H28B 109.425 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -211,32 +263,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -L53 const_14 C10 C11 C12 C13 180.000 10.0 2 -L53 other_tor_1 C14 C13 C12 C11 90.000 10.0 1 -L53 const_11 C13 C12 C24 C25 180.000 10.0 2 -L53 other_tor_3 C12 C13 C14 C15 180.000 10.0 1 -L53 other_tor_4 C13 C14 C15 C16 180.000 10.0 1 -L53 other_tor_5 C14 C15 C16 C17 180.000 10.0 1 -L53 other_tor_6 C15 C16 C17 C18 90.000 10.0 1 -L53 const_23 C16 C17 C18 C19 180.000 10.0 2 -L53 const_47 C16 C17 C23 C22 180.000 10.0 2 -L53 const_25 C17 C18 C19 C20 0.000 10.0 2 -L53 const_30 C18 C19 C20 N21 180.000 10.0 2 -L53 sp2_sp2_11 C19 C20 N21 HN21 180.000 5.0 2 -L53 const_35 N21 C20 C22 C23 180.000 10.0 2 -L53 sp2_sp2_1 O01 C02 N03 O04 180.000 5.0 2 -L53 sp2_sp3_1 O01 C02 C05 C26 0.000 10.0 6 -L53 const_37 C20 C22 C23 C17 0.000 10.0 2 -L53 const_sp2_sp2_5 C12 C24 C25 C09 0.000 5.0 2 -L53 sp3_sp3_10 C05 C26 O27 HO27 180.000 10.0 3 -L53 sp3_sp3_13 C05 C26 C28 H28 180.000 10.0 3 -L53 sp3_sp3_1 C02 C05 C26 O27 180.000 10.0 3 -L53 sp2_sp3_7 C07 N06 C05 C02 0.000 10.0 6 -L53 sp2_sp2_5 O08 C07 N06 C05 0.000 5.0 2 -L53 sp2_sp2_7 N06 C07 C09 C25 180.000 5.0 2 -L53 const_sp2_sp2_3 C07 C09 C25 C24 180.000 5.0 2 -L53 const_43 C07 C09 C10 C11 180.000 10.0 2 -L53 const_17 C09 C10 C11 C12 0.000 10.0 2 +L53 const_0 C10 C11 C12 C13 180.000 0.0 1 +L53 const_1 C13 C12 C24 C25 180.000 0.0 1 +L53 const_2 C16 C17 C18 C19 180.000 0.0 1 +L53 const_3 C16 C17 C23 C22 180.000 0.0 1 +L53 const_4 C17 C18 C19 C20 0.000 0.0 1 +L53 const_5 C18 C19 C20 N21 180.000 0.0 1 +L53 sp2_sp2_1 C19 C20 N21 HN21 180.000 5.0 2 +L53 const_6 N21 C20 C22 C23 180.000 0.0 1 +L53 sp2_sp2_2 O01 C02 N03 O04 180.000 5.0 2 +L53 sp2_sp3_1 O01 C02 C05 C26 0.000 20.0 6 +L53 const_7 C20 C22 C23 C17 0.000 0.0 1 +L53 const_8 C12 C24 C25 C09 0.000 0.0 1 +L53 sp3_sp3_1 C05 C26 O27 HO27 180.000 10.0 3 +L53 sp3_sp3_2 C05 C26 C28 H28 180.000 10.0 3 +L53 sp3_sp3_3 C02 C05 C26 O27 180.000 10.0 3 +L53 sp2_sp3_2 C07 N06 C05 C02 0.000 20.0 6 +L53 sp2_sp2_3 O08 C07 N06 C05 0.000 5.0 2 +L53 sp2_sp2_4 N06 C07 C09 C25 180.000 5.0 2 +L53 const_9 C07 C09 C25 C24 180.000 0.0 1 +L53 const_10 C07 C09 C10 C11 180.000 0.0 1 +L53 const_11 C09 C10 C11 C12 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -245,72 +293,93 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -L53 chir_1 C05 N06 C02 C26 positive -L53 chir_2 C26 O27 C05 C28 positive +L53 chir_1 C05 N06 C02 C26 positive +L53 chir_2 C26 O27 C05 C28 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -L53 plan-1 C07 0.020 -L53 plan-1 C09 0.020 -L53 plan-1 C10 0.020 -L53 plan-1 C11 0.020 -L53 plan-1 C12 0.020 -L53 plan-1 C13 0.020 -L53 plan-1 C24 0.020 -L53 plan-1 C25 0.020 -L53 plan-1 H10 0.020 -L53 plan-1 H11 0.020 -L53 plan-1 H24 0.020 -L53 plan-1 H25 0.020 -L53 plan-2 C16 0.020 -L53 plan-2 C17 0.020 -L53 plan-2 C18 0.020 -L53 plan-2 C19 0.020 -L53 plan-2 C20 0.020 -L53 plan-2 C22 0.020 -L53 plan-2 C23 0.020 -L53 plan-2 H18 0.020 -L53 plan-2 H19 0.020 -L53 plan-2 H22 0.020 -L53 plan-2 H23 0.020 -L53 plan-2 N21 0.020 -L53 plan-3 C02 0.020 -L53 plan-3 C05 0.020 -L53 plan-3 N03 0.020 -L53 plan-3 O01 0.020 -L53 plan-4 C05 0.020 -L53 plan-4 C07 0.020 -L53 plan-4 HN06 0.020 -L53 plan-4 N06 0.020 -L53 plan-5 C07 0.020 -L53 plan-5 C09 0.020 -L53 plan-5 N06 0.020 -L53 plan-5 O08 0.020 -L53 plan-6 C20 0.020 -L53 plan-6 HN21 0.020 -L53 plan-6 HN2A 0.020 -L53 plan-6 N21 0.020 +L53 plan-1 C07 0.020 +L53 plan-1 C09 0.020 +L53 plan-1 C10 0.020 +L53 plan-1 C11 0.020 +L53 plan-1 C12 0.020 +L53 plan-1 C13 0.020 +L53 plan-1 C24 0.020 +L53 plan-1 C25 0.020 +L53 plan-1 H10 0.020 +L53 plan-1 H11 0.020 +L53 plan-1 H24 0.020 +L53 plan-1 H25 0.020 +L53 plan-2 C16 0.020 +L53 plan-2 C17 0.020 +L53 plan-2 C18 0.020 +L53 plan-2 C19 0.020 +L53 plan-2 C20 0.020 +L53 plan-2 C22 0.020 +L53 plan-2 C23 0.020 +L53 plan-2 H18 0.020 +L53 plan-2 H19 0.020 +L53 plan-2 H22 0.020 +L53 plan-2 H23 0.020 +L53 plan-2 N21 0.020 +L53 plan-3 C02 0.020 +L53 plan-3 C05 0.020 +L53 plan-3 N03 0.020 +L53 plan-3 O01 0.020 +L53 plan-4 C05 0.020 +L53 plan-4 C07 0.020 +L53 plan-4 HN06 0.020 +L53 plan-4 N06 0.020 +L53 plan-5 C07 0.020 +L53 plan-5 C09 0.020 +L53 plan-5 N06 0.020 +L53 plan-5 O08 0.020 +L53 plan-6 C20 0.020 +L53 plan-6 HN21 0.020 +L53 plan-6 HN2A 0.020 +L53 plan-6 N21 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +L53 ring-1 C09 YES +L53 ring-1 C10 YES +L53 ring-1 C11 YES +L53 ring-1 C12 YES +L53 ring-1 C24 YES +L53 ring-1 C25 YES +L53 ring-2 C17 YES +L53 ring-2 C18 YES +L53 ring-2 C19 YES +L53 ring-2 C20 YES +L53 ring-2 C22 YES +L53 ring-2 C23 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -L53 SMILES ACDLabs 12.01 O=NC(=O)C(NC(=O)c2ccc(C#CC#Cc1ccc(N)cc1)cc2)C(O)C -L53 SMILES_CANONICAL CACTVS 3.370 C[C@H](O)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)N=O -L53 SMILES CACTVS 3.370 C[CH](O)[CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)N=O -L53 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 C[C@@H]([C@@H](C(=O)N=O)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)O -L53 SMILES "OpenEye OEToolkits" 1.7.0 CC(C(C(=O)N=O)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)O -L53 InChI InChI 1.03 InChI=1S/C21H17N3O4/c1-14(25)19(21(27)24-28)23-20(26)17-10-6-15(7-11-17)4-2-3-5-16-8-12-18(22)13-9-16/h6-14,19,25H,22H2,1H3,(H,23,26)/t14-,19-/m0/s1 -L53 InChIKey InChI 1.03 DRMPSCRMGWDCMO-LIRRHRJNSA-N +L53 SMILES ACDLabs 12.01 "O=NC(=O)C(NC(=O)c2ccc(C#CC#Cc1ccc(N)cc1)cc2)C(O)C" +L53 SMILES_CANONICAL CACTVS 3.370 "C[C@H](O)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)N=O" +L53 SMILES CACTVS 3.370 "C[CH](O)[CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)N=O" +L53 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@@H]([C@@H](C(=O)N=O)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)O" +L53 SMILES "OpenEye OEToolkits" 1.7.0 "CC(C(C(=O)N=O)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)O" +L53 InChI InChI 1.03 "InChI=1S/C21H17N3O4/c1-14(25)19(21(27)24-28)23-20(26)17-10-6-15(7-11-17)4-2-3-5-16-8-12-18(22)13-9-16/h6-14,19,25H,22H2,1H3,(H,23,26)/t14-,19-/m0/s1" +L53 InChIKey InChI 1.03 DRMPSCRMGWDCMO-LIRRHRJNSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -L53 acedrg 243 "dictionary generator" -L53 acedrg_database 11 "data source" -L53 rdkit 2017.03.2 "Chemoinformatics tool" -L53 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +L53 acedrg 326 "dictionary generator" +L53 acedrg_database 12 "data source" +L53 rdkit 2023.03.3 "Chemoinformatics tool" +L53 servalcat 0.4.120 'optimization tool' diff --git a/l/L59.cif b/l/L59.cif index eda7be5d4..a53153a9d 100644 --- a/l/L59.cif +++ b/l/L59.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,116 +7,166 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -L59 L59 N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(phenylethynyl)benzamide NON-POLYMER 43 25 . -# +L59 L59 "N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(phenylethynyl)benzamide" NON-POLYMER 43 25 . + data_comp_L59 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -L59 O2 O O 0 18.007 23.580 31.314 -L59 C17 C C 0 16.804 23.829 31.242 -L59 N2 N NH1 0 15.904 22.986 30.770 -L59 O3 O OH1 0 16.287 21.729 30.317 -L59 C16 C CH1 0 16.251 25.185 31.704 -L59 C18 C CH1 0 15.908 26.092 30.505 -L59 O4 O OH1 0 14.860 25.484 29.749 -L59 C19 C CH3 0 17.093 26.357 29.600 -L59 N1 N NH1 0 17.172 25.845 32.626 -L59 C1 C C 0 16.791 26.820 33.465 -L59 O1 O O 0 15.631 27.225 33.540 -L59 C2 C CR6 0 17.862 27.433 34.324 -L59 C7 C CR16 0 17.757 27.400 35.709 -L59 C6 C CR16 0 18.740 27.965 36.505 -L59 C5 C CR6 0 19.857 28.581 35.931 -L59 C4 C CR16 0 19.955 28.611 34.536 -L59 C3 C CR16 0 18.966 28.044 33.745 -L59 C8 C CSP 0 20.879 29.169 36.753 -L59 C9 C CSP 0 21.720 29.719 37.401 -L59 C10 C CR6 0 22.725 30.425 38.147 -L59 C15 C CR16 0 24.012 30.592 37.627 -L59 C14 C CR16 0 24.976 31.276 38.351 -L59 C13 C CR16 0 24.674 31.799 39.594 -L59 C12 C CR16 0 23.407 31.642 40.119 -L59 C11 C CR16 0 22.434 30.960 39.404 -L59 H13 H H 0 15.053 23.185 30.723 -L59 H14 H H 0 16.341 21.760 29.452 -L59 H1 H H 0 15.408 25.005 32.194 -L59 H2 H H 0 15.581 26.955 30.854 -L59 H18 H H 0 14.144 25.485 30.203 -L59 H17 H H 0 17.907 26.417 30.132 -L59 H16 H H 0 16.957 27.196 29.124 -L59 H15 H H 0 17.181 25.631 28.957 -L59 H3 H H 0 18.008 25.589 32.625 -L59 H7 H H 0 17.012 26.990 36.112 -L59 H6 H H 0 18.654 27.934 37.441 -L59 H5 H H 0 20.698 29.021 34.129 -L59 H4 H H 0 19.047 28.072 32.808 -L59 H12 H H 0 24.225 30.239 36.782 -L59 H11 H H 0 25.843 31.384 37.993 -L59 H10 H H 0 25.334 32.264 40.084 -L59 H9 H H 0 23.202 32.000 40.968 -L59 H8 H H 0 21.572 30.857 39.769 +L59 O2 O2 O O 0 17.989 23.687 30.862 +L59 C17 C17 C C 0 16.771 23.847 31.023 +L59 N2 N2 N NH1 0 15.873 22.918 30.736 +L59 O3 O3 O OH1 0 16.290 21.686 30.244 +L59 C16 C16 C CH1 0 16.228 25.171 31.584 +L59 C18 C18 C CH1 0 15.822 26.149 30.454 +L59 O4 O4 O OH1 0 14.875 25.542 29.574 +L59 C19 C19 C CH3 0 16.945 26.690 29.596 +L59 N1 N1 N NH1 0 17.157 25.754 32.550 +L59 C1 C1 C C 0 16.828 26.521 33.619 +L59 O1 O1 O O 0 15.646 26.706 33.934 +L59 C2 C2 C CR6 0 17.933 27.225 34.381 +L59 C7 C7 C CR16 0 17.618 27.763 35.625 +L59 C6 C6 C CR16 0 18.569 28.415 36.385 +L59 C5 C5 C CR6 0 19.877 28.543 35.931 +L59 C4 C4 C CR16 0 20.198 28.001 34.692 +L59 C3 C3 C CR16 0 19.248 27.347 33.939 +L59 C8 C8 C CSP 0 20.869 29.221 36.717 +L59 C9 C9 C CSP 0 21.701 29.797 37.355 +L59 C10 C10 C CR6 0 22.704 30.497 38.106 +L59 C15 C15 C CR16 0 23.982 30.677 37.584 +L59 C14 C14 C CR16 0 24.944 31.354 38.312 +L59 C13 C13 C CR16 0 24.647 31.854 39.557 +L59 C12 C12 C CR16 0 23.388 31.683 40.085 +L59 C11 C11 C CR16 0 22.416 31.009 39.368 +L59 H13 H13 H H 0 15.002 23.021 30.829 +L59 H14 H14 H H 0 15.601 21.267 29.913 +L59 H1 H1 H H 0 15.398 24.944 32.076 +L59 H2 H2 H H 0 15.390 26.917 30.901 +L59 H18 H18 H H 0 14.124 25.380 29.976 +L59 H17 H17 H H 0 17.606 27.128 30.158 +L59 H16 H16 H H 0 16.585 27.334 28.962 +L59 H15 H15 H H 0 17.365 25.961 29.110 +L59 H3 H3 H H 0 17.990 25.536 32.414 +L59 H7 H7 H H 0 16.741 27.691 35.958 +L59 H6 H6 H H 0 18.329 28.776 37.223 +L59 H5 H5 H H 0 21.079 28.077 34.365 +L59 H4 H4 H H 0 19.495 26.998 33.102 +L59 H12 H12 H H 0 24.193 30.337 36.730 +L59 H11 H11 H H 0 25.809 31.472 37.951 +L59 H10 H10 H H 0 25.307 32.315 40.050 +L59 H9 H9 H H 0 23.186 32.028 40.941 +L59 H8 H8 H H 0 21.555 30.896 39.736 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +L59 O2 O(CCN) +L59 C17 C(CCHN)(NHO)(O) +L59 N2 N(CCO)(OH)(H) +L59 O3 O(NCH)(H) +L59 C16 C(CCHO)(CNO)(NCH)(H) +L59 C18 C(CCHN)(CH3)(OH)(H) +L59 O4 O(CCCH)(H) +L59 C19 C(CCHO)(H)3 +L59 N1 N(CC[6a]O)(CCCH)(H) +L59 C1 C(C[6a]C[6a]2)(NCH)(O) +L59 O1 O(CC[6a]N) +L59 C2 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +L59 C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +L59 C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +L59 C5 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +L59 C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +L59 C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +L59 C8 C(C[6a]C[6a]2)(CC[6a]) +L59 C9 C(C[6a]C[6a]2)(CC[6a]) +L59 C10 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +L59 C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +L59 C14 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +L59 C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +L59 C12 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +L59 C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +L59 H13 H(NCO) +L59 H14 H(ON) +L59 H1 H(CCCN) +L59 H2 H(CCCO) +L59 H18 H(OC) +L59 H17 H(CCHH) +L59 H16 H(CCHH) +L59 H15 H(CCHH) +L59 H3 H(NCC) +L59 H7 H(C[6a]C[6a]2) +L59 H6 H(C[6a]C[6a]2) +L59 H5 H(C[6a]C[6a]2) +L59 H4 H(C[6a]C[6a]2) +L59 H12 H(C[6a]C[6a]2) +L59 H11 H(C[6a]C[6a]2) +L59 H10 H(C[6a]C[6a]2) +L59 H9 H(C[6a]C[6a]2) +L59 H8 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -L59 C18 C19 SINGLE n 1.513 0.0100 1.513 0.0100 -L59 C18 O4 SINGLE n 1.428 0.0100 1.428 0.0100 -L59 C16 C18 SINGLE n 1.539 0.0100 1.539 0.0100 -L59 O2 C17 DOUBLE n 1.229 0.0102 1.229 0.0102 -L59 N2 O3 SINGLE n 1.389 0.0110 1.389 0.0110 -L59 C17 N2 SINGLE n 1.318 0.0100 1.318 0.0100 -L59 C17 C16 SINGLE n 1.532 0.0100 1.532 0.0100 -L59 C16 N1 SINGLE n 1.456 0.0100 1.456 0.0100 -L59 N1 C1 SINGLE n 1.337 0.0101 1.337 0.0101 -L59 C1 O1 DOUBLE n 1.230 0.0114 1.230 0.0114 -L59 C1 C2 SINGLE n 1.502 0.0100 1.502 0.0100 -L59 C2 C3 DOUBLE y 1.385 0.0100 1.385 0.0100 -L59 C4 C3 SINGLE y 1.383 0.0120 1.383 0.0120 -L59 C2 C7 SINGLE y 1.385 0.0100 1.385 0.0100 -L59 C5 C4 DOUBLE y 1.396 0.0100 1.396 0.0100 -L59 C7 C6 DOUBLE y 1.381 0.0100 1.381 0.0100 -L59 C6 C5 SINGLE y 1.396 0.0100 1.396 0.0100 -L59 C5 C8 SINGLE n 1.437 0.0100 1.437 0.0100 -L59 C8 C9 TRIPLE n 1.196 0.0181 1.196 0.0181 -L59 C9 C10 SINGLE n 1.437 0.0100 1.437 0.0100 -L59 C15 C14 DOUBLE y 1.383 0.0100 1.383 0.0100 -L59 C10 C15 SINGLE y 1.393 0.0111 1.393 0.0111 -L59 C14 C13 SINGLE y 1.376 0.0135 1.376 0.0135 -L59 C10 C11 DOUBLE y 1.393 0.0111 1.393 0.0111 -L59 C13 C12 DOUBLE y 1.376 0.0124 1.376 0.0124 -L59 C12 C11 SINGLE y 1.383 0.0100 1.383 0.0100 -L59 N2 H13 SINGLE n 1.016 0.0100 0.875 0.0200 -L59 O3 H14 SINGLE n 0.970 0.0120 0.867 0.0200 -L59 C16 H1 SINGLE n 1.089 0.0100 0.991 0.0200 -L59 C18 H2 SINGLE n 1.089 0.0100 0.987 0.0200 -L59 O4 H18 SINGLE n 0.970 0.0120 0.848 0.0200 -L59 C19 H17 SINGLE n 1.089 0.0100 0.974 0.0145 -L59 C19 H16 SINGLE n 1.089 0.0100 0.974 0.0145 -L59 C19 H15 SINGLE n 1.089 0.0100 0.974 0.0145 -L59 N1 H3 SINGLE n 1.016 0.0100 0.872 0.0200 -L59 C7 H7 SINGLE n 1.082 0.0130 0.941 0.0168 -L59 C6 H6 SINGLE n 1.082 0.0130 0.941 0.0168 -L59 C4 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -L59 C3 H4 SINGLE n 1.082 0.0130 0.941 0.0168 -L59 C15 H12 SINGLE n 1.082 0.0130 0.941 0.0168 -L59 C14 H11 SINGLE n 1.082 0.0130 0.944 0.0150 -L59 C13 H10 SINGLE n 1.082 0.0130 0.944 0.0161 -L59 C12 H9 SINGLE n 1.082 0.0130 0.944 0.0150 -L59 C11 H8 SINGLE n 1.082 0.0130 0.941 0.0168 +L59 C18 C19 SINGLE n 1.508 0.0116 1.508 0.0116 +L59 C18 O4 SINGLE n 1.426 0.0100 1.426 0.0100 +L59 C16 C18 SINGLE n 1.540 0.0100 1.540 0.0100 +L59 O2 C17 DOUBLE n 1.235 0.0159 1.235 0.0159 +L59 N2 O3 SINGLE n 1.389 0.0140 1.389 0.0140 +L59 C17 N2 SINGLE n 1.318 0.0100 1.318 0.0100 +L59 C17 C16 SINGLE n 1.528 0.0111 1.528 0.0111 +L59 C16 N1 SINGLE n 1.454 0.0100 1.454 0.0100 +L59 N1 C1 SINGLE n 1.336 0.0139 1.336 0.0139 +L59 C1 O1 DOUBLE n 1.230 0.0143 1.230 0.0143 +L59 C1 C2 SINGLE n 1.501 0.0108 1.501 0.0108 +L59 C2 C3 DOUBLE y 1.386 0.0100 1.386 0.0100 +L59 C4 C3 SINGLE y 1.378 0.0100 1.378 0.0100 +L59 C2 C7 SINGLE y 1.386 0.0100 1.386 0.0100 +L59 C5 C4 DOUBLE y 1.393 0.0121 1.393 0.0121 +L59 C7 C6 DOUBLE y 1.381 0.0100 1.381 0.0100 +L59 C6 C5 SINGLE y 1.393 0.0121 1.393 0.0121 +L59 C5 C8 SINGLE n 1.436 0.0111 1.436 0.0111 +L59 C8 C9 TRIPLE n 1.196 0.0158 1.196 0.0158 +L59 C9 C10 SINGLE n 1.436 0.0111 1.436 0.0111 +L59 C15 C14 DOUBLE y 1.383 0.0124 1.383 0.0124 +L59 C10 C15 SINGLE y 1.392 0.0124 1.392 0.0124 +L59 C14 C13 SINGLE y 1.375 0.0170 1.375 0.0170 +L59 C10 C11 DOUBLE y 1.392 0.0124 1.392 0.0124 +L59 C13 C12 DOUBLE y 1.376 0.0151 1.376 0.0151 +L59 C12 C11 SINGLE y 1.383 0.0124 1.383 0.0124 +L59 N2 H13 SINGLE n 1.013 0.0120 0.878 0.0200 +L59 O3 H14 SINGLE n 0.972 0.0180 0.871 0.0200 +L59 C16 H1 SINGLE n 1.092 0.0100 0.991 0.0200 +L59 C18 H2 SINGLE n 1.092 0.0100 0.988 0.0200 +L59 O4 H18 SINGLE n 0.972 0.0180 0.864 0.0200 +L59 C19 H17 SINGLE n 1.092 0.0100 0.972 0.0156 +L59 C19 H16 SINGLE n 1.092 0.0100 0.972 0.0156 +L59 C19 H15 SINGLE n 1.092 0.0100 0.972 0.0156 +L59 N1 H3 SINGLE n 1.013 0.0120 0.876 0.0200 +L59 C7 H7 SINGLE n 1.085 0.0150 0.942 0.0169 +L59 C6 H6 SINGLE n 1.085 0.0150 0.943 0.0163 +L59 C4 H5 SINGLE n 1.085 0.0150 0.943 0.0163 +L59 C3 H4 SINGLE n 1.085 0.0150 0.942 0.0169 +L59 C15 H12 SINGLE n 1.085 0.0150 0.943 0.0163 +L59 C14 H11 SINGLE n 1.085 0.0150 0.945 0.0183 +L59 C13 H10 SINGLE n 1.085 0.0150 0.944 0.0170 +L59 C12 H9 SINGLE n 1.085 0.0150 0.945 0.0183 +L59 C11 H8 SINGLE n 1.085 0.0150 0.943 0.0163 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -125,76 +174,77 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -L59 O2 C17 N2 123.949 1.50 -L59 O2 C17 C16 120.878 1.50 -L59 N2 C17 C16 115.173 1.50 -L59 O3 N2 C17 120.051 1.50 -L59 O3 N2 H13 117.829 2.59 -L59 C17 N2 H13 122.120 2.48 -L59 N2 O3 H14 108.051 2.18 -L59 C18 C16 C17 111.511 2.91 -L59 C18 C16 N1 111.308 2.28 -L59 C18 C16 H1 108.179 1.50 -L59 C17 C16 N1 110.342 2.62 -L59 C17 C16 H1 108.061 1.50 -L59 N1 C16 H1 108.209 1.50 -L59 C19 C18 O4 109.779 2.11 -L59 C19 C18 C16 112.076 1.65 -L59 C19 C18 H2 108.799 1.50 -L59 O4 C18 C16 108.919 1.50 -L59 O4 C18 H2 108.878 1.50 -L59 C16 C18 H2 108.267 2.06 -L59 C18 O4 H18 109.608 2.55 -L59 C18 C19 H17 109.564 1.50 -L59 C18 C19 H16 109.564 1.50 -L59 C18 C19 H15 109.564 1.50 -L59 H17 C19 H16 109.425 1.50 -L59 H17 C19 H15 109.425 1.50 -L59 H16 C19 H15 109.425 1.50 -L59 C16 N1 C1 121.852 1.50 -L59 C16 N1 H3 118.788 1.91 -L59 C1 N1 H3 119.360 1.94 -L59 N1 C1 O1 122.394 1.50 -L59 N1 C1 C2 116.740 1.50 -L59 O1 C1 C2 120.865 1.50 -L59 C1 C2 C3 120.519 2.80 -L59 C1 C2 C7 120.519 2.80 -L59 C3 C2 C7 118.961 1.50 -L59 C2 C7 C6 120.531 1.50 -L59 C2 C7 H7 119.831 1.50 -L59 C6 C7 H7 119.637 1.50 -L59 C7 C6 C5 120.739 1.50 -L59 C7 C6 H6 119.576 1.50 -L59 C5 C6 H6 119.678 1.50 -L59 C4 C5 C6 118.511 1.50 -L59 C4 C5 C8 120.744 1.50 -L59 C6 C5 C8 120.744 1.50 -L59 C3 C4 C5 120.739 1.50 -L59 C3 C4 H5 119.576 1.50 -L59 C5 C4 H5 119.678 1.50 -L59 C2 C3 C4 120.531 1.50 -L59 C2 C3 H4 119.831 1.50 -L59 C4 C3 H4 119.637 1.50 -L59 C5 C8 C9 177.489 1.61 -L59 C8 C9 C10 177.489 1.61 -L59 C9 C10 C15 120.667 1.50 -L59 C9 C10 C11 120.667 1.50 -L59 C15 C10 C11 118.666 1.50 -L59 C14 C15 C10 120.307 1.50 -L59 C14 C15 H12 119.818 1.50 -L59 C10 C15 H12 119.875 1.50 -L59 C15 C14 C13 120.334 1.50 -L59 C15 C14 H11 119.787 1.50 -L59 C13 C14 H11 119.878 1.50 -L59 C14 C13 C12 120.052 1.50 -L59 C14 C13 H10 119.974 1.50 -L59 C12 C13 H10 119.974 1.50 -L59 C13 C12 C11 120.334 1.50 -L59 C13 C12 H9 119.878 1.50 -L59 C11 C12 H9 119.787 1.50 -L59 C10 C11 C12 120.307 1.50 -L59 C10 C11 H8 119.875 1.50 -L59 C12 C11 H8 119.818 1.50 +L59 O2 C17 N2 123.728 1.50 +L59 O2 C17 C16 121.040 1.91 +L59 N2 C17 C16 115.232 1.50 +L59 O3 N2 C17 119.607 1.50 +L59 O3 N2 H13 117.948 3.00 +L59 C17 N2 H13 122.445 3.00 +L59 N2 O3 H14 108.689 1.73 +L59 C18 C16 C17 111.013 1.50 +L59 C18 C16 N1 113.358 1.50 +L59 C18 C16 H1 107.919 1.50 +L59 C17 C16 N1 110.703 3.00 +L59 C17 C16 H1 108.054 1.98 +L59 N1 C16 H1 108.164 1.50 +L59 C19 C18 O4 109.974 3.00 +L59 C19 C18 C16 112.541 2.53 +L59 C19 C18 H2 109.170 2.61 +L59 O4 C18 C16 109.366 3.00 +L59 O4 C18 H2 109.323 1.86 +L59 C16 C18 H2 108.068 3.00 +L59 C18 O4 H18 109.544 3.00 +L59 C18 C19 H17 109.532 1.50 +L59 C18 C19 H16 109.532 1.50 +L59 C18 C19 H15 109.532 1.50 +L59 H17 C19 H16 109.425 1.50 +L59 H17 C19 H15 109.425 1.50 +L59 H16 C19 H15 109.425 1.50 +L59 C16 N1 C1 121.773 3.00 +L59 C16 N1 H3 118.823 3.00 +L59 C1 N1 H3 119.404 3.00 +L59 N1 C1 O1 122.301 1.57 +L59 N1 C1 C2 116.715 1.52 +L59 O1 C1 C2 120.984 1.50 +L59 C1 C2 C3 120.492 3.00 +L59 C1 C2 C7 120.492 3.00 +L59 C3 C2 C7 119.016 1.50 +L59 C2 C7 C6 120.512 1.50 +L59 C2 C7 H7 119.837 1.50 +L59 C6 C7 H7 119.651 1.50 +L59 C7 C6 C5 120.682 1.50 +L59 C7 C6 H6 119.614 1.50 +L59 C5 C6 H6 119.703 1.50 +L59 C4 C5 C6 118.597 1.50 +L59 C4 C5 C8 120.701 1.50 +L59 C6 C5 C8 120.701 1.50 +L59 C3 C4 C5 120.682 1.50 +L59 C3 C4 H5 119.614 1.50 +L59 C5 C4 H5 119.703 1.50 +L59 C2 C3 C4 120.512 1.50 +L59 C2 C3 H4 119.837 1.50 +L59 C4 C3 H4 119.651 1.50 +L59 C5 C8 C9 180.000 3.00 +L59 C8 C9 C10 180.000 3.00 +L59 C9 C10 C15 120.618 1.50 +L59 C9 C10 C11 120.618 1.50 +L59 C15 C10 C11 118.763 1.50 +L59 C14 C15 C10 120.207 1.50 +L59 C14 C15 H12 119.876 1.50 +L59 C10 C15 H12 119.917 1.50 +L59 C15 C14 C13 120.377 1.50 +L59 C15 C14 H11 119.757 1.50 +L59 C13 C14 H11 119.867 1.50 +L59 C14 C13 C12 120.069 1.50 +L59 C14 C13 H10 119.966 1.50 +L59 C12 C13 H10 119.966 1.50 +L59 C13 C12 C11 120.377 1.50 +L59 C13 C12 H9 119.867 1.50 +L59 C11 C12 H9 119.757 1.50 +L59 C10 C11 C12 120.207 1.50 +L59 C10 C11 H8 119.917 1.50 +L59 C12 C11 H8 119.876 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -205,29 +255,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -L59 const_43 C1 C2 C7 C6 180.000 10.0 2 -L59 const_23 C1 C2 C3 C4 180.000 10.0 2 -L59 const_37 C5 C6 C7 C2 0.000 10.0 2 -L59 const_35 C8 C5 C6 C7 180.000 10.0 2 -L59 const_30 C3 C4 C5 C8 180.000 10.0 2 -L59 other_tor_1 C9 C8 C5 C4 90.000 10.0 1 -L59 const_25 C2 C3 C4 C5 0.000 10.0 2 -L59 other_tor_3 C5 C8 C9 C10 180.000 10.0 1 -L59 other_tor_4 C8 C9 C10 C15 90.000 10.0 1 -L59 const_sp2_sp2_3 C9 C10 C15 C14 180.000 5.0 2 -L59 const_47 C9 C10 C11 C12 180.000 10.0 2 -L59 sp2_sp2_3 O2 C17 N2 O3 0.000 5.0 2 -L59 sp2_sp3_3 O2 C17 C16 C18 0.000 10.0 6 -L59 const_sp2_sp2_5 C13 C14 C15 C10 0.000 5.0 2 -L59 const_sp2_sp2_9 C12 C13 C14 C15 0.000 5.0 2 -L59 const_13 C11 C12 C13 C14 0.000 10.0 2 -L59 const_17 C10 C11 C12 C13 0.000 10.0 2 -L59 sp3_sp3_13 C17 C16 C18 C19 180.000 10.0 3 -L59 sp2_sp3_9 C1 N1 C16 C18 0.000 10.0 6 -L59 sp3_sp3_10 C19 C18 O4 H18 180.000 10.0 3 -L59 sp3_sp3_1 O4 C18 C19 H17 180.000 10.0 3 -L59 sp2_sp2_7 O1 C1 N1 C16 0.000 5.0 2 -L59 sp2_sp2_9 N1 C1 C2 C3 180.000 5.0 2 +L59 const_0 C1 C2 C7 C6 180.000 0.0 1 +L59 const_1 C1 C2 C3 C4 180.000 0.0 1 +L59 const_2 C5 C6 C7 C2 0.000 0.0 1 +L59 const_3 C8 C5 C6 C7 180.000 0.0 1 +L59 const_4 C3 C4 C5 C8 180.000 0.0 1 +L59 const_5 C2 C3 C4 C5 0.000 0.0 1 +L59 const_6 C9 C10 C15 C14 180.000 0.0 1 +L59 const_7 C9 C10 C11 C12 180.000 0.0 1 +L59 sp2_sp2_1 O2 C17 N2 O3 0.000 5.0 2 +L59 sp2_sp3_1 O2 C17 C16 C18 0.000 20.0 6 +L59 const_8 C13 C14 C15 C10 0.000 0.0 1 +L59 const_9 C12 C13 C14 C15 0.000 0.0 1 +L59 const_10 C11 C12 C13 C14 0.000 0.0 1 +L59 const_11 C10 C11 C12 C13 0.000 0.0 1 +L59 sp3_sp3_1 C17 C16 C18 C19 180.000 10.0 3 +L59 sp2_sp3_2 C1 N1 C16 C18 0.000 20.0 6 +L59 sp3_sp3_2 C19 C18 O4 H18 180.000 10.0 3 +L59 sp3_sp3_3 O4 C18 C19 H17 180.000 10.0 3 +L59 sp2_sp2_2 O1 C1 N1 C16 0.000 5.0 2 +L59 sp2_sp2_3 N1 C1 C2 C3 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -236,72 +284,93 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -L59 chir_1 C16 N1 C17 C18 positive -L59 chir_2 C18 O4 C16 C19 negative +L59 chir_1 C16 N1 C17 C18 positive +L59 chir_2 C18 O4 C16 C19 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -L59 plan-1 C1 0.020 -L59 plan-1 C2 0.020 -L59 plan-1 C3 0.020 -L59 plan-1 C4 0.020 -L59 plan-1 C5 0.020 -L59 plan-1 C6 0.020 -L59 plan-1 C7 0.020 -L59 plan-1 C8 0.020 -L59 plan-1 H4 0.020 -L59 plan-1 H5 0.020 -L59 plan-1 H6 0.020 -L59 plan-1 H7 0.020 -L59 plan-2 C10 0.020 -L59 plan-2 C11 0.020 -L59 plan-2 C12 0.020 -L59 plan-2 C13 0.020 -L59 plan-2 C14 0.020 -L59 plan-2 C15 0.020 -L59 plan-2 C9 0.020 -L59 plan-2 H10 0.020 -L59 plan-2 H11 0.020 -L59 plan-2 H12 0.020 -L59 plan-2 H8 0.020 -L59 plan-2 H9 0.020 -L59 plan-3 C16 0.020 -L59 plan-3 C17 0.020 -L59 plan-3 N2 0.020 -L59 plan-3 O2 0.020 -L59 plan-4 C17 0.020 -L59 plan-4 H13 0.020 -L59 plan-4 N2 0.020 -L59 plan-4 O3 0.020 -L59 plan-5 C1 0.020 -L59 plan-5 C16 0.020 -L59 plan-5 H3 0.020 -L59 plan-5 N1 0.020 -L59 plan-6 C1 0.020 -L59 plan-6 C2 0.020 -L59 plan-6 N1 0.020 -L59 plan-6 O1 0.020 +L59 plan-1 C1 0.020 +L59 plan-1 C2 0.020 +L59 plan-1 C3 0.020 +L59 plan-1 C4 0.020 +L59 plan-1 C5 0.020 +L59 plan-1 C6 0.020 +L59 plan-1 C7 0.020 +L59 plan-1 C8 0.020 +L59 plan-1 H4 0.020 +L59 plan-1 H5 0.020 +L59 plan-1 H6 0.020 +L59 plan-1 H7 0.020 +L59 plan-2 C10 0.020 +L59 plan-2 C11 0.020 +L59 plan-2 C12 0.020 +L59 plan-2 C13 0.020 +L59 plan-2 C14 0.020 +L59 plan-2 C15 0.020 +L59 plan-2 C9 0.020 +L59 plan-2 H10 0.020 +L59 plan-2 H11 0.020 +L59 plan-2 H12 0.020 +L59 plan-2 H8 0.020 +L59 plan-2 H9 0.020 +L59 plan-3 C16 0.020 +L59 plan-3 C17 0.020 +L59 plan-3 N2 0.020 +L59 plan-3 O2 0.020 +L59 plan-4 C17 0.020 +L59 plan-4 H13 0.020 +L59 plan-4 N2 0.020 +L59 plan-4 O3 0.020 +L59 plan-5 C1 0.020 +L59 plan-5 C16 0.020 +L59 plan-5 H3 0.020 +L59 plan-5 N1 0.020 +L59 plan-6 C1 0.020 +L59 plan-6 C2 0.020 +L59 plan-6 N1 0.020 +L59 plan-6 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +L59 ring-1 C2 YES +L59 ring-1 C7 YES +L59 ring-1 C6 YES +L59 ring-1 C5 YES +L59 ring-1 C4 YES +L59 ring-1 C3 YES +L59 ring-2 C10 YES +L59 ring-2 C15 YES +L59 ring-2 C14 YES +L59 ring-2 C13 YES +L59 ring-2 C12 YES +L59 ring-2 C11 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -L59 SMILES ACDLabs 12.01 O=C(NC(C(=O)NO)C(O)C)c2ccc(C#Cc1ccccc1)cc2 -L59 InChI InChI 1.03 InChI=1S/C19H18N2O4/c1-13(22)17(19(24)21-25)20-18(23)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-13,17,22,25H,1H3,(H,20,23)(H,21,24)/t13-,17+/m1/s1 -L59 InChIKey InChI 1.03 SFYISUPIFOZKLQ-DYVFJYSZSA-N -L59 SMILES_CANONICAL CACTVS 3.370 C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#Cc2ccccc2)C(=O)NO -L59 SMILES CACTVS 3.370 C[CH](O)[CH](NC(=O)c1ccc(cc1)C#Cc2ccccc2)C(=O)NO -L59 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C[C@H]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccccc2)O -L59 SMILES "OpenEye OEToolkits" 1.7.6 CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccccc2)O +L59 SMILES ACDLabs 12.01 "O=C(NC(C(=O)NO)C(O)C)c2ccc(C#Cc1ccccc1)cc2" +L59 InChI InChI 1.03 "InChI=1S/C19H18N2O4/c1-13(22)17(19(24)21-25)20-18(23)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-13,17,22,25H,1H3,(H,20,23)(H,21,24)/t13-,17+/m1/s1" +L59 InChIKey InChI 1.03 SFYISUPIFOZKLQ-DYVFJYSZSA-N +L59 SMILES_CANONICAL CACTVS 3.370 "C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#Cc2ccccc2)C(=O)NO" +L59 SMILES CACTVS 3.370 "C[CH](O)[CH](NC(=O)c1ccc(cc1)C#Cc2ccccc2)C(=O)NO" +L59 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccccc2)O" +L59 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccccc2)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -L59 acedrg 243 "dictionary generator" -L59 acedrg_database 11 "data source" -L59 rdkit 2017.03.2 "Chemoinformatics tool" -L59 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +L59 acedrg 326 "dictionary generator" +L59 acedrg_database 12 "data source" +L59 rdkit 2023.03.3 "Chemoinformatics tool" +L59 servalcat 0.4.120 'optimization tool' diff --git a/l/L6P.cif b/l/L6P.cif index 9c11fa539..d904493c5 100644 --- a/l/L6P.cif +++ b/l/L6P.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,121 +7,173 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -L6P L6P "1-{[(4-cyano-3-cyclopropylphenyl)acetyl]amino}cyclohexane-1-carboxylic acid" NON-POLYMER 45 24 . -# +L6P L6P "1-{[(4-cyano-3-cyclopropylphenyl)acetyl]amino}cyclohexane-1-carboxylic acid" NON-POLYMER 45 24 . + data_comp_L6P -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -L6P CAA C CR6 0 20.825 32.104 -9.716 -L6P CAB C CR6 0 20.169 32.440 -8.514 -L6P CAC C CR16 0 19.160 31.617 -8.014 -L6P CAD C CR16 0 18.802 30.469 -8.702 -L6P CAE C CR6 0 19.427 30.122 -9.892 -L6P CAF C CR16 0 20.437 30.941 -10.384 -L6P CAG C CSP 0 20.529 33.631 -7.787 -L6P CAI C CH1 0 21.898 32.956 -10.275 -L6P CAJ C CH2 0 23.124 32.392 -10.921 -L6P CAK C CH2 0 23.242 33.084 -9.632 -L6P CAL C CH2 0 19.033 28.859 -10.627 -L6P CAM C C 0 19.648 27.652 -9.955 -L6P CAO C CT 0 21.888 26.701 -9.292 -L6P CAQ C CH2 0 23.752 28.767 -8.141 -L6P CAR C CH2 0 22.323 28.611 -7.650 -L6P CAS C CH2 0 21.837 27.169 -7.821 -L6P CAT C CH2 0 23.338 26.888 -9.794 -L6P CAU C CH2 0 23.890 28.303 -9.582 -L6P CAV C C 0 21.516 25.223 -9.446 -L6P NAH N NSP 0 20.825 34.557 -7.174 -L6P NAN N NH1 0 20.974 27.514 -10.110 -L6P OAP O O 0 18.973 26.897 -9.252 -L6P OAW O O 0 21.490 24.741 -10.554 -L6P OAX O OC -1 21.241 24.546 -8.482 -L6P H1 H H 0 18.722 31.840 -7.211 -L6P H2 H H 0 18.119 29.916 -8.359 -L6P H3 H H 0 20.867 30.705 -11.193 -L6P H4 H H 0 21.573 33.780 -10.688 -L6P H5 H H 0 23.225 31.427 -10.932 -L6P H6 H H 0 23.462 32.839 -11.713 -L6P H7 H H 0 23.416 32.550 -8.841 -L6P H8 H H 0 23.655 33.962 -9.622 -L6P H9 H H 0 19.336 28.908 -11.555 -L6P H10 H H 0 18.060 28.770 -10.626 -L6P H11 H H 0 24.352 28.240 -7.570 -L6P H12 H H 0 24.019 29.709 -8.075 -L6P H13 H H 0 21.739 29.216 -8.151 -L6P H14 H H 0 22.276 28.860 -6.704 -L6P H15 H H 0 20.910 27.083 -7.466 -L6P H16 H H 0 22.429 26.561 -7.295 -L6P H17 H H 0 23.352 26.668 -10.767 -L6P H18 H H 0 23.915 26.231 -9.312 -L6P H19 H H 0 24.837 28.318 -9.834 -L6P H20 H H 0 23.416 28.928 -10.168 -L6P H21 H H 0 21.345 27.994 -10.728 +L6P CAA C1 C CR6 0 20.788 32.128 -9.583 +L6P CAB C2 C CR6 0 19.993 32.526 -8.491 +L6P CAC C3 C CR16 0 18.889 31.763 -8.110 +L6P CAD C4 C CR16 0 18.568 30.617 -8.808 +L6P CAE C5 C CR6 0 19.324 30.209 -9.896 +L6P CAF C6 C CR16 0 20.425 30.965 -10.268 +L6P CAG C7 C CSP 0 20.304 33.720 -7.743 +L6P CAI C8 C CH1 0 21.949 32.992 -9.940 +L6P CAJ C9 C CH2 0 23.181 32.481 -10.658 +L6P CAK C10 C CH2 0 23.273 32.837 -9.231 +L6P CAL C11 C CH2 0 18.967 28.942 -10.645 +L6P CAM C12 C C 0 19.607 27.743 -9.968 +L6P CAO C13 C CT 0 21.876 26.763 -9.375 +L6P CAQ C14 C CH2 0 24.028 28.661 -8.470 +L6P CAR C15 C CH2 0 22.648 28.662 -7.818 +L6P CAS C16 C CH2 0 21.973 27.292 -7.919 +L6P CAT C17 C CH2 0 23.290 26.775 -10.013 +L6P CAU C18 C CH2 0 24.033 28.111 -9.894 +L6P CAV C19 C C 0 21.462 25.265 -9.419 +L6P NAH N1 N NSP 0 20.549 34.665 -7.148 +L6P NAN N2 N NH1 0 20.929 27.583 -10.155 +L6P OAP O1 O O 0 18.912 26.967 -9.289 +L6P OAW O2 O O 0 20.798 24.825 -10.388 +L6P OAX O3 O OC -1 21.808 24.465 -8.513 +L6P H1 H1 H H 0 18.360 32.030 -7.376 +L6P H2 H2 H H 0 17.819 30.106 -8.545 +L6P H3 H3 H H 0 20.941 30.679 -11.009 +L6P H4 H4 H H 0 21.708 33.915 -10.157 +L6P H5 H5 H H 0 23.606 33.073 -11.303 +L6P H6 H6 H H 0 23.216 31.538 -10.893 +L6P H7 H7 H H 0 23.757 33.648 -8.995 +L6P H8 H8 H H 0 23.359 32.113 -8.586 +L6P H9 H9 H H 0 19.279 29.002 -11.573 +L6P H10 H10 H H 0 17.993 28.827 -10.655 +L6P H11 H11 H H 0 24.372 29.581 -8.485 +L6P H12 H12 H H 0 24.640 28.125 -7.920 +L6P H13 H13 H H 0 22.736 28.911 -6.874 +L6P H14 H14 H H 0 22.084 29.334 -8.257 +L6P H15 H15 H H 0 22.493 26.637 -7.371 +L6P H16 H16 H H 0 21.051 27.348 -7.537 +L6P H17 H17 H H 0 23.178 26.546 -10.979 +L6P H18 H18 H H 0 23.841 26.057 -9.586 +L6P H19 H19 H H 0 23.613 28.766 -10.492 +L6P H20 H20 H H 0 24.961 27.990 -10.187 +L6P H21 H21 H H 0 21.272 28.073 -10.772 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +L6P CAA C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(C[3]C[3]2H){1|C<3>,1|C<4>,5|H<1>} +L6P CAB C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(CN){1|C<3>,2|C<4>,3|H<1>} +L6P CAC C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|C<4>} +L6P CAD C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +L6P CAE C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|C<4>,1|H<1>} +L6P CAF C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]C)(H){1|C<2>,1|C<3>,2|C<4>,2|H<1>} +L6P CAG C(C[6a]C[6a]2)(N) +L6P CAI C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(H){1|C<2>,1|H<1>,2|C<3>} +L6P CAJ C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>} +L6P CAK C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>} +L6P CAL C(C[6a]C[6a]2)(CNO)(H)2 +L6P CAM C(CC[6a]HH)(NC[6]H)(O) +L6P CAO C[6](C[6]C[6]HH)2(COO)(NCH){1|C<4>,4|H<1>} +L6P CAQ C[6](C[6]C[6]HH)2(H)2{1|C<4>,4|H<1>} +L6P CAR C[6](C[6]C[6]HH)2(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>} +L6P CAS C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>} +L6P CAT C[6](C[6]C[6]CN)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>} +L6P CAU C[6](C[6]C[6]HH)2(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>} +L6P CAV C(C[6]C[6]2N)(O)2 +L6P NAH N(CC[6a]) +L6P NAN N(C[6]C[6]2C)(CCO)(H) +L6P OAP O(CCN) +L6P OAW O(CC[6]O) +L6P OAX O(CC[6]O) +L6P H1 H(C[6a]C[6a]2) +L6P H2 H(C[6a]C[6a]2) +L6P H3 H(C[6a]C[6a]2) +L6P H4 H(C[3]C[6a]C[3]2) +L6P H5 H(C[3]C[3]2H) +L6P H6 H(C[3]C[3]2H) +L6P H7 H(C[3]C[3]2H) +L6P H8 H(C[3]C[3]2H) +L6P H9 H(CC[6a]CH) +L6P H10 H(CC[6a]CH) +L6P H11 H(C[6]C[6]2H) +L6P H12 H(C[6]C[6]2H) +L6P H13 H(C[6]C[6]2H) +L6P H14 H(C[6]C[6]2H) +L6P H15 H(C[6]C[6]2H) +L6P H16 H(C[6]C[6]2H) +L6P H17 H(C[6]C[6]2H) +L6P H18 H(C[6]C[6]2H) +L6P H19 H(C[6]C[6]2H) +L6P H20 H(C[6]C[6]2H) +L6P H21 H(NC[6]C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -L6P CAI CAJ SINGLE n 1.494 0.0189 1.494 0.0189 -L6P CAJ CAK SINGLE n 1.469 0.0119 1.469 0.0119 -L6P CAV OAW DOUBLE n 1.207 0.0200 1.207 0.0200 -L6P CAI CAK SINGLE n 1.494 0.0189 1.494 0.0189 -L6P CAA CAI SINGLE n 1.478 0.0100 1.478 0.0100 -L6P CAA CAF SINGLE y 1.391 0.0103 1.391 0.0103 -L6P CAE CAF DOUBLE y 1.386 0.0102 1.386 0.0102 -L6P CAE CAL SINGLE n 1.513 0.0100 1.513 0.0100 -L6P CAL CAM SINGLE n 1.512 0.0100 1.512 0.0100 -L6P CAA CAB DOUBLE y 1.402 0.0114 1.402 0.0114 -L6P CAV OAX SINGLE n 1.207 0.0200 1.207 0.0200 -L6P CAO CAV SINGLE n 1.528 0.0100 1.528 0.0100 -L6P CAD CAE SINGLE y 1.386 0.0100 1.386 0.0100 -L6P CAM NAN SINGLE n 1.334 0.0104 1.334 0.0104 -L6P CAM OAP DOUBLE n 1.232 0.0104 1.232 0.0104 -L6P CAO NAN SINGLE n 1.464 0.0100 1.464 0.0100 -L6P CAO CAT SINGLE n 1.540 0.0100 1.540 0.0100 -L6P CAT CAU SINGLE n 1.530 0.0100 1.530 0.0100 -L6P CAO CAS SINGLE n 1.540 0.0100 1.540 0.0100 -L6P CAB CAG SINGLE n 1.440 0.0102 1.440 0.0102 -L6P CAB CAC SINGLE y 1.392 0.0100 1.392 0.0100 -L6P CAC CAD DOUBLE y 1.383 0.0100 1.383 0.0100 -L6P CAQ CAU SINGLE n 1.517 0.0130 1.517 0.0130 -L6P CAG NAH TRIPLE n 1.149 0.0200 1.149 0.0200 -L6P CAR CAS SINGLE n 1.530 0.0100 1.530 0.0100 -L6P CAQ CAR SINGLE n 1.517 0.0130 1.517 0.0130 -L6P CAC H1 SINGLE n 1.082 0.0130 0.941 0.0168 -L6P CAD H2 SINGLE n 1.082 0.0130 0.943 0.0173 -L6P CAF H3 SINGLE n 1.082 0.0130 0.946 0.0100 -L6P CAI H4 SINGLE n 1.089 0.0100 0.977 0.0200 -L6P CAJ H5 SINGLE n 1.089 0.0100 0.970 0.0100 -L6P CAJ H6 SINGLE n 1.089 0.0100 0.970 0.0100 -L6P CAK H7 SINGLE n 1.089 0.0100 0.970 0.0100 -L6P CAK H8 SINGLE n 1.089 0.0100 0.970 0.0100 -L6P CAL H9 SINGLE n 1.089 0.0100 0.977 0.0143 -L6P CAL H10 SINGLE n 1.089 0.0100 0.977 0.0143 -L6P CAQ H11 SINGLE n 1.089 0.0100 0.981 0.0138 -L6P CAQ H12 SINGLE n 1.089 0.0100 0.981 0.0138 -L6P CAR H13 SINGLE n 1.089 0.0100 0.979 0.0114 -L6P CAR H14 SINGLE n 1.089 0.0100 0.979 0.0114 -L6P CAS H15 SINGLE n 1.089 0.0100 0.998 0.0200 -L6P CAS H16 SINGLE n 1.089 0.0100 0.998 0.0200 -L6P CAT H17 SINGLE n 1.089 0.0100 0.998 0.0200 -L6P CAT H18 SINGLE n 1.089 0.0100 0.998 0.0200 -L6P CAU H19 SINGLE n 1.089 0.0100 0.979 0.0114 -L6P CAU H20 SINGLE n 1.089 0.0100 0.979 0.0114 -L6P NAN H21 SINGLE n 1.016 0.0100 0.866 0.0200 +L6P CAI CAJ SINGLE n 1.501 0.0189 1.501 0.0189 +L6P CAJ CAK SINGLE n 1.479 0.0200 1.479 0.0200 +L6P CAV OAW DOUBLE n 1.251 0.0183 1.251 0.0183 +L6P CAI CAK SINGLE n 1.501 0.0189 1.501 0.0189 +L6P CAA CAI SINGLE n 1.483 0.0100 1.483 0.0100 +L6P CAA CAF SINGLE y 1.391 0.0106 1.391 0.0106 +L6P CAE CAF DOUBLE y 1.385 0.0100 1.385 0.0100 +L6P CAE CAL SINGLE n 1.512 0.0100 1.512 0.0100 +L6P CAL CAM SINGLE n 1.510 0.0195 1.510 0.0195 +L6P CAA CAB DOUBLE y 1.405 0.0100 1.405 0.0100 +L6P CAV OAX SINGLE n 1.251 0.0183 1.251 0.0183 +L6P CAO CAV SINGLE n 1.528 0.0183 1.528 0.0183 +L6P CAD CAE SINGLE y 1.387 0.0116 1.387 0.0116 +L6P CAM NAN SINGLE n 1.334 0.0103 1.334 0.0103 +L6P CAM OAP DOUBLE n 1.238 0.0200 1.238 0.0200 +L6P CAO NAN SINGLE n 1.463 0.0100 1.463 0.0100 +L6P CAO CAT SINGLE n 1.540 0.0100 1.540 0.0100 +L6P CAT CAU SINGLE n 1.525 0.0100 1.525 0.0100 +L6P CAO CAS SINGLE n 1.540 0.0100 1.540 0.0100 +L6P CAB CAG SINGLE n 1.442 0.0100 1.442 0.0100 +L6P CAB CAC SINGLE y 1.396 0.0100 1.396 0.0100 +L6P CAC CAD DOUBLE y 1.382 0.0101 1.382 0.0101 +L6P CAQ CAU SINGLE n 1.520 0.0108 1.520 0.0108 +L6P CAG NAH TRIPLE n 1.143 0.0104 1.143 0.0104 +L6P CAR CAS SINGLE n 1.525 0.0100 1.525 0.0100 +L6P CAQ CAR SINGLE n 1.520 0.0108 1.520 0.0108 +L6P CAC H1 SINGLE n 1.085 0.0150 0.943 0.0163 +L6P CAD H2 SINGLE n 1.085 0.0150 0.944 0.0143 +L6P CAF H3 SINGLE n 1.085 0.0150 0.948 0.0100 +L6P CAI H4 SINGLE n 1.092 0.0100 0.978 0.0171 +L6P CAJ H5 SINGLE n 1.092 0.0100 0.973 0.0200 +L6P CAJ H6 SINGLE n 1.092 0.0100 0.973 0.0200 +L6P CAK H7 SINGLE n 1.092 0.0100 0.973 0.0200 +L6P CAK H8 SINGLE n 1.092 0.0100 0.973 0.0200 +L6P CAL H9 SINGLE n 1.092 0.0100 0.980 0.0163 +L6P CAL H10 SINGLE n 1.092 0.0100 0.980 0.0163 +L6P CAQ H11 SINGLE n 1.092 0.0100 0.982 0.0143 +L6P CAQ H12 SINGLE n 1.092 0.0100 0.982 0.0143 +L6P CAR H13 SINGLE n 1.092 0.0100 0.981 0.0200 +L6P CAR H14 SINGLE n 1.092 0.0100 0.981 0.0200 +L6P CAS H15 SINGLE n 1.092 0.0100 0.999 0.0200 +L6P CAS H16 SINGLE n 1.092 0.0100 0.999 0.0200 +L6P CAT H17 SINGLE n 1.092 0.0100 0.999 0.0200 +L6P CAT H18 SINGLE n 1.092 0.0100 0.999 0.0200 +L6P CAU H19 SINGLE n 1.092 0.0100 0.981 0.0200 +L6P CAU H20 SINGLE n 1.092 0.0100 0.981 0.0200 +L6P NAN H21 SINGLE n 1.013 0.0120 0.856 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -130,94 +181,95 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -L6P CAI CAA CAF 120.712 2.38 -L6P CAI CAA CAB 120.557 1.80 -L6P CAF CAA CAB 118.730 1.50 -L6P CAA CAB CAG 119.936 1.50 -L6P CAA CAB CAC 120.454 1.50 -L6P CAG CAB CAC 119.610 1.50 -L6P CAB CAC CAD 119.930 1.50 -L6P CAB CAC H1 120.167 1.50 -L6P CAD CAC H1 119.903 1.50 -L6P CAE CAD CAC 121.065 1.50 -L6P CAE CAD H2 119.392 1.50 -L6P CAC CAD H2 119.542 1.50 -L6P CAF CAE CAL 120.589 1.50 -L6P CAF CAE CAD 118.624 1.50 -L6P CAL CAE CAD 120.787 1.50 -L6P CAA CAF CAE 121.197 1.50 -L6P CAA CAF H3 119.480 1.50 -L6P CAE CAF H3 119.323 1.50 -L6P CAB CAG NAH 177.968 1.50 -L6P CAJ CAI CAK 58.853 1.50 -L6P CAJ CAI CAA 122.784 1.68 -L6P CAJ CAI H4 114.403 1.50 -L6P CAK CAI CAA 122.784 1.68 -L6P CAK CAI H4 114.403 1.50 -L6P CAA CAI H4 114.411 1.50 -L6P CAI CAJ CAK 60.077 2.22 -L6P CAI CAJ H5 117.642 1.50 -L6P CAI CAJ H6 117.642 1.50 -L6P CAK CAJ H5 118.050 1.50 -L6P CAK CAJ H6 118.050 1.50 -L6P H5 CAJ H6 114.395 1.72 -L6P CAJ CAK CAI 60.077 2.22 -L6P CAJ CAK H7 118.050 1.50 -L6P CAJ CAK H8 118.050 1.50 -L6P CAI CAK H7 117.642 1.50 -L6P CAI CAK H8 117.642 1.50 -L6P H7 CAK H8 114.395 1.72 -L6P CAE CAL CAM 111.650 2.25 -L6P CAE CAL H9 109.288 1.50 -L6P CAE CAL H10 109.288 1.50 -L6P CAM CAL H9 109.094 1.50 -L6P CAM CAL H10 109.094 1.50 -L6P H9 CAL H10 108.049 1.50 -L6P CAL CAM NAN 116.010 1.65 -L6P CAL CAM OAP 122.235 1.50 -L6P NAN CAM OAP 121.755 1.50 -L6P CAV CAO NAN 108.636 2.92 -L6P CAV CAO CAT 111.056 2.52 -L6P CAV CAO CAS 111.056 2.52 -L6P NAN CAO CAT 109.629 2.06 -L6P NAN CAO CAS 109.629 2.06 -L6P CAT CAO CAS 109.076 1.50 -L6P CAU CAQ CAR 111.038 1.50 -L6P CAU CAQ H11 109.386 1.50 -L6P CAU CAQ H12 109.386 1.50 -L6P CAR CAQ H11 109.386 1.50 -L6P CAR CAQ H12 109.386 1.50 -L6P H11 CAQ H12 108.036 1.50 -L6P CAS CAR CAQ 111.402 1.50 -L6P CAS CAR H13 109.374 1.50 -L6P CAS CAR H14 109.374 1.50 -L6P CAQ CAR H13 109.386 1.50 -L6P CAQ CAR H14 109.386 1.50 -L6P H13 CAR H14 108.036 1.50 -L6P CAO CAS CAR 112.167 1.50 -L6P CAO CAS H15 107.498 3.00 -L6P CAO CAS H16 107.498 3.00 -L6P CAR CAS H15 109.524 1.50 -L6P CAR CAS H16 109.524 1.50 -L6P H15 CAS H16 108.446 2.32 -L6P CAO CAT CAU 112.167 1.50 -L6P CAO CAT H17 107.498 3.00 -L6P CAO CAT H18 107.498 3.00 -L6P CAU CAT H17 109.524 1.50 -L6P CAU CAT H18 109.524 1.50 -L6P H17 CAT H18 108.446 2.32 -L6P CAT CAU CAQ 111.402 1.50 -L6P CAT CAU H19 109.374 1.50 -L6P CAT CAU H20 109.374 1.50 -L6P CAQ CAU H19 109.386 1.50 -L6P CAQ CAU H20 109.386 1.50 -L6P H19 CAU H20 108.036 1.50 -L6P OAW CAV OAX 120.713 1.50 -L6P OAW CAV CAO 119.643 2.54 -L6P OAX CAV CAO 119.643 2.54 -L6P CAM NAN CAO 123.024 2.85 -L6P CAM NAN H21 118.478 1.50 -L6P CAO NAN H21 118.499 1.98 +L6P CAI CAA CAF 121.203 3.00 +L6P CAI CAA CAB 120.025 3.00 +L6P CAF CAA CAB 118.772 1.53 +L6P CAA CAB CAG 119.933 1.97 +L6P CAA CAB CAC 120.363 1.74 +L6P CAG CAB CAC 119.704 1.50 +L6P CAB CAC CAD 120.047 1.50 +L6P CAB CAC H1 120.094 1.50 +L6P CAD CAC H1 119.859 1.50 +L6P CAE CAD CAC 121.060 1.50 +L6P CAE CAD H2 119.395 1.50 +L6P CAC CAD H2 119.545 1.50 +L6P CAF CAE CAL 120.581 2.17 +L6P CAF CAE CAD 118.657 1.50 +L6P CAL CAE CAD 120.762 1.50 +L6P CAA CAF CAE 121.101 1.61 +L6P CAA CAF H3 119.528 1.50 +L6P CAE CAF H3 119.371 1.50 +L6P CAB CAG NAH 180.000 3.00 +L6P CAJ CAI CAK 58.833 1.50 +L6P CAJ CAI CAA 120.969 1.50 +L6P CAJ CAI H4 114.832 1.50 +L6P CAK CAI CAA 120.969 1.50 +L6P CAK CAI H4 114.832 1.50 +L6P CAA CAI H4 114.330 1.54 +L6P CAI CAJ CAK 60.957 1.50 +L6P CAI CAJ H5 117.710 1.50 +L6P CAI CAJ H6 117.710 1.50 +L6P CAK CAJ H5 117.859 1.50 +L6P CAK CAJ H6 117.859 1.50 +L6P H5 CAJ H6 114.636 2.40 +L6P CAJ CAK CAI 60.957 1.50 +L6P CAJ CAK H7 117.859 1.50 +L6P CAJ CAK H8 117.859 1.50 +L6P CAI CAK H7 117.710 1.50 +L6P CAI CAK H8 117.710 1.50 +L6P H7 CAK H8 114.636 2.40 +L6P CAE CAL CAM 112.134 3.00 +L6P CAE CAL H9 109.234 1.50 +L6P CAE CAL H10 109.234 1.50 +L6P CAM CAL H9 109.052 1.50 +L6P CAM CAL H10 109.052 1.50 +L6P H9 CAL H10 107.963 1.50 +L6P CAL CAM NAN 115.480 2.42 +L6P CAL CAM OAP 121.651 1.72 +L6P NAN CAM OAP 122.869 1.50 +L6P CAV CAO NAN 109.058 3.00 +L6P CAV CAO CAT 106.413 3.00 +L6P CAV CAO CAS 106.413 3.00 +L6P NAN CAO CAT 110.162 1.50 +L6P NAN CAO CAS 110.162 1.50 +L6P CAT CAO CAS 109.113 1.50 +L6P CAU CAQ CAR 111.147 2.99 +L6P CAU CAQ H11 109.360 1.50 +L6P CAU CAQ H12 109.360 1.50 +L6P CAR CAQ H11 109.360 1.50 +L6P CAR CAQ H12 109.360 1.50 +L6P H11 CAQ H12 108.037 1.50 +L6P CAS CAR CAQ 111.390 1.50 +L6P CAS CAR H13 109.441 1.57 +L6P CAS CAR H14 109.441 1.57 +L6P CAQ CAR H13 109.360 1.50 +L6P CAQ CAR H14 109.360 1.50 +L6P H13 CAR H14 108.037 1.50 +L6P CAO CAS CAR 112.366 1.50 +L6P CAO CAS H15 107.166 3.00 +L6P CAO CAS H16 107.166 3.00 +L6P CAR CAS H15 109.229 1.50 +L6P CAR CAS H16 109.229 1.50 +L6P H15 CAS H16 108.153 3.00 +L6P CAO CAT CAU 112.366 1.50 +L6P CAO CAT H17 107.166 3.00 +L6P CAO CAT H18 107.166 3.00 +L6P CAU CAT H17 109.229 1.50 +L6P CAU CAT H18 109.229 1.50 +L6P H17 CAT H18 108.153 3.00 +L6P CAT CAU CAQ 111.390 1.50 +L6P CAT CAU H19 109.441 1.57 +L6P CAT CAU H20 109.441 1.57 +L6P CAQ CAU H19 109.360 1.50 +L6P CAQ CAU H20 109.360 1.50 +L6P H19 CAU H20 108.037 1.50 +L6P OAW CAV OAX 120.511 2.40 +L6P OAW CAV CAO 119.745 1.50 +L6P OAX CAV CAO 119.745 1.50 +L6P CAM NAN CAO 123.051 2.81 +L6P CAM NAN H21 118.321 2.79 +L6P CAO NAN H21 118.627 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -228,25 +280,25 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -L6P const_24 CAI CAA CAB CAG 0.000 10.0 2 -L6P const_sp2_sp2_3 CAI CAA CAF CAE 180.000 5.0 2 -L6P sp2_sp3_5 CAB CAA CAI CAJ 90.000 10.0 6 -L6P sp2_sp3_17 OAP CAM CAL CAE -60.000 10.0 6 -L6P sp2_sp2_4 OAP CAM NAN H21 180.000 5.0 2 -L6P other_tor_1 NAH CAG CAB CAA 90.000 10.0 1 -L6P sp3_sp3_24 CAV CAO CAT H18 180.000 10.0 3 -L6P sp2_sp3_22 OAX CAV CAO NAN 180.000 10.0 6 -L6P sp2_sp3_29 H21 NAN CAO CAV -60.000 10.0 6 -L6P sp3_sp3_48 CAU CAQ CAR H14 180.000 10.0 3 -L6P sp3_sp3_39 CAR CAQ CAU H20 -60.000 10.0 3 -L6P sp3_sp3_57 CAQ CAR CAS H16 -60.000 10.0 3 -L6P sp3_sp3_30 CAO CAT CAU H20 180.000 10.0 3 -L6P const_19 CAG CAB CAC CAD 180.000 10.0 2 -L6P other_tor_1 NAH CAG CAB CAA 90.000 10.0 1 -L6P const_13 CAB CAC CAD CAE 0.000 10.0 2 -L6P const_10 CAC CAD CAE CAL 180.000 10.0 2 -L6P sp2_sp3_11 CAD CAE CAL CAM 90.000 10.0 6 -L6P const_sp2_sp2_7 CAL CAE CAF CAA 180.000 5.0 2 +L6P const_0 CAI CAA CAB CAG 0.000 0.0 1 +L6P const_1 CAI CAA CAF CAE 180.000 0.0 1 +L6P sp2_sp3_1 CAF CAA CAI H4 30.000 20.0 6 +L6P sp2_sp3_2 NAN CAM CAL H10 -120.000 20.0 6 +L6P sp2_sp2_1 CAL CAM NAN H21 0.000 5.0 2 +L6P sp3_sp3_1 CAV CAO CAS H15 60.000 10.0 3 +L6P sp3_sp3_2 CAV CAO CAT CAU -60.000 10.0 3 +L6P sp2_sp3_3 OAW CAV CAO NAN 0.000 20.0 6 +L6P sp2_sp3_4 CAM NAN CAO CAV 120.000 20.0 6 +L6P sp3_sp3_3 CAU CAQ CAR CAS -60.000 10.0 3 +L6P sp3_sp3_4 CAR CAQ CAU CAT 60.000 10.0 3 +L6P sp3_sp3_5 CAQ CAR CAS CAO 60.000 10.0 3 +L6P sp3_sp3_6 CAO CAT CAU CAQ -60.000 10.0 3 +L6P const_2 CAG CAB CAC CAD 180.000 0.0 1 +L6P const_3 CAB CAC CAD CAE 0.000 0.0 1 +L6P const_4 CAC CAD CAE CAL 180.000 0.0 1 +L6P sp2_sp3_5 CAF CAE CAL H10 30.000 20.0 6 +L6P const_5 CAL CAE CAF CAA 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -255,56 +307,80 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -L6P chir_1 CAI CAA CAJ CAK both -L6P chir_2 CAO NAN CAV CAT both +L6P chir_1 CAI CAA CAJ CAK both +L6P chir_2 CAO NAN CAV CAT both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -L6P plan-1 CAA 0.020 -L6P plan-1 CAB 0.020 -L6P plan-1 CAC 0.020 -L6P plan-1 CAD 0.020 -L6P plan-1 CAE 0.020 -L6P plan-1 CAF 0.020 -L6P plan-1 CAG 0.020 -L6P plan-1 CAI 0.020 -L6P plan-1 CAL 0.020 -L6P plan-1 H1 0.020 -L6P plan-1 H2 0.020 -L6P plan-1 H3 0.020 -L6P plan-2 CAL 0.020 -L6P plan-2 CAM 0.020 -L6P plan-2 NAN 0.020 -L6P plan-2 OAP 0.020 -L6P plan-3 CAO 0.020 -L6P plan-3 CAV 0.020 -L6P plan-3 OAW 0.020 -L6P plan-3 OAX 0.020 -L6P plan-4 CAM 0.020 -L6P plan-4 CAO 0.020 -L6P plan-4 H21 0.020 -L6P plan-4 NAN 0.020 +L6P plan-1 CAA 0.020 +L6P plan-1 CAB 0.020 +L6P plan-1 CAC 0.020 +L6P plan-1 CAD 0.020 +L6P plan-1 CAE 0.020 +L6P plan-1 CAF 0.020 +L6P plan-1 CAG 0.020 +L6P plan-1 CAI 0.020 +L6P plan-1 CAL 0.020 +L6P plan-1 H1 0.020 +L6P plan-1 H2 0.020 +L6P plan-1 H3 0.020 +L6P plan-2 CAL 0.020 +L6P plan-2 CAM 0.020 +L6P plan-2 NAN 0.020 +L6P plan-2 OAP 0.020 +L6P plan-3 CAO 0.020 +L6P plan-3 CAV 0.020 +L6P plan-3 OAW 0.020 +L6P plan-3 OAX 0.020 +L6P plan-4 CAM 0.020 +L6P plan-4 CAO 0.020 +L6P plan-4 H21 0.020 +L6P plan-4 NAN 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +L6P ring-1 CAA YES +L6P ring-1 CAB YES +L6P ring-1 CAC YES +L6P ring-1 CAD YES +L6P ring-1 CAE YES +L6P ring-1 CAF YES +L6P ring-2 CAO NO +L6P ring-2 CAQ NO +L6P ring-2 CAR NO +L6P ring-2 CAS NO +L6P ring-2 CAT NO +L6P ring-2 CAU NO +L6P ring-3 CAI NO +L6P ring-3 CAJ NO +L6P ring-3 CAK NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -L6P SMILES ACDLabs 12.01 c1(c(C#N)ccc(c1)CC(NC2(CCCCC2)C(O)=O)=O)C3CC3 -L6P InChI InChI 1.03 InChI=1S/C19H22N2O3/c20-12-15-5-4-13(10-16(15)14-6-7-14)11-17(22)21-19(18(23)24)8-2-1-3-9-19/h4-5,10,14H,1-3,6-9,11H2,(H,21,22)(H,23,24) -L6P InChIKey InChI 1.03 XZXSSWDGVSHUNZ-UHFFFAOYSA-N -L6P SMILES_CANONICAL CACTVS 3.385 OC(=O)C1(CCCCC1)NC(=O)Cc2ccc(C#N)c(c2)C3CC3 -L6P SMILES CACTVS 3.385 OC(=O)C1(CCCCC1)NC(=O)Cc2ccc(C#N)c(c2)C3CC3 -L6P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(c(cc1CC(=O)NC2(CCCCC2)C(=O)O)C3CC3)C#N -L6P SMILES "OpenEye OEToolkits" 2.0.7 c1cc(c(cc1CC(=O)NC2(CCCCC2)C(=O)O)C3CC3)C#N +L6P SMILES ACDLabs 12.01 "c1(c(C#N)ccc(c1)CC(NC2(CCCCC2)C(O)=O)=O)C3CC3" +L6P InChI InChI 1.03 "InChI=1S/C19H22N2O3/c20-12-15-5-4-13(10-16(15)14-6-7-14)11-17(22)21-19(18(23)24)8-2-1-3-9-19/h4-5,10,14H,1-3,6-9,11H2,(H,21,22)(H,23,24)" +L6P InChIKey InChI 1.03 XZXSSWDGVSHUNZ-UHFFFAOYSA-N +L6P SMILES_CANONICAL CACTVS 3.385 "OC(=O)C1(CCCCC1)NC(=O)Cc2ccc(C#N)c(c2)C3CC3" +L6P SMILES CACTVS 3.385 "OC(=O)C1(CCCCC1)NC(=O)Cc2ccc(C#N)c(c2)C3CC3" +L6P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1CC(=O)NC2(CCCCC2)C(=O)O)C3CC3)C#N" +L6P SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1CC(=O)NC2(CCCCC2)C(=O)O)C3CC3)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -L6P acedrg 243 "dictionary generator" -L6P acedrg_database 11 "data source" -L6P rdkit 2017.03.2 "Chemoinformatics tool" -L6P refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +L6P acedrg 326 "dictionary generator" +L6P acedrg_database 12 "data source" +L6P rdkit 2023.03.3 "Chemoinformatics tool" +L6P servalcat 0.4.120 'optimization tool' diff --git a/l/L6V.cif b/l/L6V.cif index a2538bffc..4f600cb4f 100644 --- a/l/L6V.cif +++ b/l/L6V.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,123 +7,176 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -L6V L6V N-{[(4-cyanophenyl)methyl]sulfonyl}-1-(thiophen-3-yl)cyclohexane-1-carboxamide NON-POLYMER 46 26 . -# +L6V L6V "N-{[(4-cyanophenyl)methyl]sulfonyl}-1-(thiophen-3-yl)cyclohexane-1-carboxamide" NON-POLYMER 46 26 . + data_comp_L6V -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -L6V CAA C CR16 0 18.182 30.584 -9.675 -L6V CAB C CR6 0 18.720 30.033 -10.831 -L6V CAC C CR16 0 19.927 30.531 -11.307 -L6V CAD C CR16 0 20.578 31.548 -10.654 -L6V CAE C CR6 0 20.028 32.091 -9.500 -L6V CAF C CR16 0 18.823 31.601 -9.012 -L6V CAG C CSP 0 20.706 33.158 -8.809 -L6V CAI C CH2 0 18.013 28.914 -11.551 -L6V CAL C C 0 20.600 26.528 -9.655 -L6V CAO C CT 0 22.143 26.717 -9.537 -L6V CAP C CR5 0 22.742 26.057 -10.765 -L6V CAR C CR15 0 23.248 24.275 -12.139 -L6V CAS C CR15 0 22.652 24.658 -10.980 -L6V CAT C CR15 0 23.411 26.682 -11.803 -L6V CAU C CH2 0 22.604 28.195 -6.936 -L6V CAV C CH2 0 22.275 26.710 -6.953 -L6V CAW C CH2 0 22.702 26.042 -8.261 -L6V CAX C CH2 0 22.527 28.214 -9.445 -L6V CAY C CH2 0 22.046 28.894 -8.166 -L6V NAH N NSP 0 21.259 33.990 -8.237 -L6V NAK N NH1 0 19.948 27.252 -10.580 -L6V OAM O O 0 17.918 26.311 -11.625 -L6V OAN O O 0 17.744 27.426 -9.436 -L6V OAZ O O 0 20.003 25.734 -8.918 -L6V SAJ S S3 0 18.322 27.355 -10.740 -L6V SAQ S S2 0 23.894 25.576 -12.949 -L6V H1 H H 0 17.365 30.255 -9.340 -L6V H2 H H 0 20.304 30.166 -12.090 -L6V H3 H H 0 21.394 31.874 -10.991 -L6V H4 H H 0 18.444 31.964 -8.230 -L6V H5 H H 0 18.326 28.866 -12.475 -L6V H6 H H 0 17.052 29.087 -11.565 -L6V H7 H H 0 23.314 23.401 -12.484 -L6V H8 H H 0 22.228 24.069 -10.379 -L6V H9 H H 0 23.603 27.598 -11.903 -L6V H10 H H 0 23.578 28.313 -6.908 -L6V H11 H H 0 22.225 28.604 -6.129 -L6V H12 H H 0 21.307 26.592 -6.822 -L6V H13 H H 0 22.735 26.270 -6.201 -L6V H14 H H 0 22.417 25.104 -8.244 -L6V H15 H H 0 23.682 26.050 -8.313 -L6V H16 H H 0 22.162 28.691 -10.219 -L6V H17 H H 0 23.504 28.285 -9.489 -L6V H18 H H 0 22.340 29.834 -8.167 -L6V H19 H H 0 21.063 28.883 -8.132 -L6V H20 H H 0 20.405 27.682 -11.187 +L6V CAA C1 C CR16 0 18.272 30.467 -9.529 +L6V CAB C2 C CR6 0 18.727 30.012 -10.757 +L6V CAC C3 C CR16 0 19.886 30.566 -11.279 +L6V CAD C4 C CR16 0 20.572 31.542 -10.602 +L6V CAE C5 C CR6 0 20.105 31.985 -9.375 +L6V CAF C6 C CR16 0 18.948 31.442 -8.839 +L6V CAG C7 C CSP 0 20.820 33.009 -8.658 +L6V CAI C8 C CH2 0 17.978 28.942 -11.504 +L6V CAL C9 C C 0 20.636 26.569 -9.713 +L6V CAO C10 C CT 0 22.193 26.776 -9.576 +L6V CAP C11 C CR5 0 22.807 26.022 -10.748 +L6V CAR C12 C CR15 0 23.153 24.161 -12.133 +L6V CAS C13 C CR15 0 22.493 24.676 -11.030 +L6V CAT C14 C CR15 0 23.710 26.492 -11.666 +L6V CAU C15 C CH2 0 22.654 28.300 -6.976 +L6V CAV C16 C CH2 0 22.391 26.799 -6.968 +L6V CAW C17 C CH2 0 22.784 26.119 -8.284 +L6V CAX C18 C CH2 0 22.542 28.298 -9.502 +L6V CAY C19 C CH2 0 22.093 28.991 -8.213 +L6V NAH N1 N NSP 0 21.387 33.822 -8.089 +L6V NAK N2 N NH1 0 19.966 27.208 -10.690 +L6V OAM O1 O O 0 17.955 26.357 -11.839 +L6V OAN O2 O O 0 17.694 27.235 -9.562 +L6V OAZ O3 O O 0 20.024 25.826 -8.942 +L6V SAJ S1 S S3 0 18.314 27.318 -10.846 +L6V SAQ S2 S S2 0 24.151 25.322 -12.824 +L6V H1 H1 H H 0 17.485 30.100 -9.161 +L6V H2 H2 H H 0 20.208 30.267 -12.114 +L6V H3 H3 H H 0 21.359 31.907 -10.972 +L6V H4 H4 H H 0 18.624 31.739 -8.005 +L6V H5 H5 H H 0 17.022 29.118 -11.447 +L6V H6 H6 H H 0 18.228 28.963 -12.446 +L6V H7 H7 H H 0 23.058 23.285 -12.455 +L6V H8 H8 H H 0 21.890 24.166 -10.507 +L6V H9 H9 H H 0 24.058 27.373 -11.664 +L6V H10 H10 H H 0 22.250 28.701 -6.176 +L6V H11 H11 H H 0 23.623 28.457 -6.932 +L6V H12 H12 H H 0 22.897 26.389 -6.232 +L6V H13 H13 H H 0 21.436 26.642 -6.797 +L6V H14 H14 H H 0 23.764 26.117 -8.355 +L6V H15 H15 H H 0 22.494 25.183 -8.248 +L6V H16 H16 H H 0 22.130 28.754 -10.266 +L6V H17 H17 H H 0 23.514 28.404 -9.591 +L6V H18 H18 H H 0 21.111 28.992 -8.168 +L6V H19 H19 H H 0 22.396 29.926 -8.227 +L6V H20 H20 H H 0 20.416 27.574 -11.339 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +L6V CAA C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +L6V CAB C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>} +L6V CAC C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +L6V CAD C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +L6V CAE C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +L6V CAF C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +L6V CAG C(C[6a]C[6a]2)(N) +L6V CAI C(C[6a]C[6a]2)(SNOO)(H)2 +L6V CAL C(C[6]C[5a]C[6]2)(NHS)(O) +L6V CAO C[6](C[5a]C[5a]2)(C[6]C[6]HH)2(CNO){1|C<3>,1|C<4>,1|S<2>,6|H<1>} +L6V CAP C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[6]C[6]2C){2|C<4>,5|H<1>} +L6V CAR C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>} +L6V CAS C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,2|C<4>} +L6V CAT C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H){1|C<3>,2|C<4>,2|H<1>} +L6V CAU C[6](C[6]C[6]HH)2(H)2{1|C<4>,4|H<1>} +L6V CAV C[6](C[6]C[6]HH)2(H)2{1|C<4>,2|C<3>,2|H<1>} +L6V CAW C[6](C[6]C[5a]C[6]C)(C[6]C[6]HH)(H)2{1|C<4>,2|C<3>,4|H<1>} +L6V CAX C[6](C[6]C[5a]C[6]C)(C[6]C[6]HH)(H)2{1|C<4>,2|C<3>,4|H<1>} +L6V CAY C[6](C[6]C[6]HH)2(H)2{1|C<4>,2|C<3>,2|H<1>} +L6V NAH N(CC[6a]) +L6V NAK N(CC[6]O)(SCOO)(H) +L6V OAM O(SCNO) +L6V OAN O(SCNO) +L6V OAZ O(CC[6]N) +L6V SAJ S(CC[6a]HH)(NCH)(O)2 +L6V SAQ S[5a](C[5a]C[5a]H)2{1|C<4>,1|H<1>} +L6V H1 H(C[6a]C[6a]2) +L6V H2 H(C[6a]C[6a]2) +L6V H3 H(C[6a]C[6a]2) +L6V H4 H(C[6a]C[6a]2) +L6V H5 H(CC[6a]HS) +L6V H6 H(CC[6a]HS) +L6V H7 H(C[5a]C[5a]S[5a]) +L6V H8 H(C[5a]C[5a]2) +L6V H9 H(C[5a]C[5a]S[5a]) +L6V H10 H(C[6]C[6]2H) +L6V H11 H(C[6]C[6]2H) +L6V H12 H(C[6]C[6]2H) +L6V H13 H(C[6]C[6]2H) +L6V H14 H(C[6]C[6]2H) +L6V H15 H(C[6]C[6]2H) +L6V H16 H(C[6]C[6]2H) +L6V H17 H(C[6]C[6]2H) +L6V H18 H(C[6]C[6]2H) +L6V H19 H(C[6]C[6]2H) +L6V H20 H(NCS) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -L6V CAT SAQ SINGLE y 1.695 0.0200 1.695 0.0200 -L6V CAR SAQ SINGLE y 1.695 0.0200 1.695 0.0200 -L6V CAP CAT DOUBLE y 1.359 0.0200 1.359 0.0200 -L6V CAR CAS DOUBLE y 1.343 0.0200 1.343 0.0200 -L6V OAM SAJ DOUBLE n 1.427 0.0100 1.427 0.0100 -L6V CAI SAJ SINGLE n 1.784 0.0100 1.784 0.0100 -L6V CAB CAI SINGLE n 1.506 0.0100 1.506 0.0100 -L6V CAB CAC SINGLE y 1.385 0.0109 1.385 0.0109 -L6V CAC CAD DOUBLE y 1.369 0.0100 1.369 0.0100 -L6V CAP CAS SINGLE y 1.376 0.0187 1.376 0.0187 -L6V CAO CAP SINGLE n 1.511 0.0100 1.511 0.0100 -L6V NAK SAJ SINGLE n 1.630 0.0157 1.630 0.0157 -L6V OAN SAJ DOUBLE n 1.427 0.0100 1.427 0.0100 -L6V CAA CAB DOUBLE y 1.385 0.0109 1.385 0.0109 -L6V CAL NAK SINGLE n 1.337 0.0100 1.337 0.0100 -L6V CAD CAE SINGLE y 1.386 0.0100 1.386 0.0100 -L6V CAL CAO SINGLE n 1.549 0.0100 1.549 0.0100 -L6V CAL OAZ DOUBLE n 1.235 0.0107 1.235 0.0107 -L6V CAO CAX SINGLE n 1.541 0.0100 1.541 0.0100 -L6V CAX CAY SINGLE n 1.525 0.0100 1.525 0.0100 -L6V CAO CAW SINGLE n 1.541 0.0100 1.541 0.0100 -L6V CAA CAF SINGLE y 1.369 0.0100 1.369 0.0100 -L6V CAE CAF DOUBLE y 1.386 0.0100 1.386 0.0100 -L6V CAE CAG SINGLE n 1.441 0.0112 1.441 0.0112 -L6V CAU CAY SINGLE n 1.520 0.0100 1.520 0.0100 -L6V CAG NAH TRIPLE n 1.149 0.0200 1.149 0.0200 -L6V CAV CAW SINGLE n 1.525 0.0100 1.525 0.0100 -L6V CAU CAV SINGLE n 1.520 0.0100 1.520 0.0100 -L6V CAA H1 SINGLE n 1.082 0.0130 0.943 0.0173 -L6V CAC H2 SINGLE n 1.082 0.0130 0.943 0.0173 -L6V CAD H3 SINGLE n 1.082 0.0130 0.941 0.0168 -L6V CAF H4 SINGLE n 1.082 0.0130 0.941 0.0168 -L6V CAI H5 SINGLE n 1.089 0.0100 0.977 0.0139 -L6V CAI H6 SINGLE n 1.089 0.0100 0.977 0.0139 -L6V CAR H7 SINGLE n 1.082 0.0130 0.942 0.0200 -L6V CAS H8 SINGLE n 1.082 0.0130 0.942 0.0153 -L6V CAT H9 SINGLE n 1.082 0.0130 0.942 0.0200 -L6V CAU H10 SINGLE n 1.089 0.0100 0.981 0.0138 -L6V CAU H11 SINGLE n 1.089 0.0100 0.981 0.0138 -L6V CAV H12 SINGLE n 1.089 0.0100 0.985 0.0200 -L6V CAV H13 SINGLE n 1.089 0.0100 0.985 0.0200 -L6V CAW H14 SINGLE n 1.089 0.0100 0.981 0.0161 -L6V CAW H15 SINGLE n 1.089 0.0100 0.981 0.0161 -L6V CAX H16 SINGLE n 1.089 0.0100 0.981 0.0161 -L6V CAX H17 SINGLE n 1.089 0.0100 0.981 0.0161 -L6V CAY H18 SINGLE n 1.089 0.0100 0.985 0.0200 -L6V CAY H19 SINGLE n 1.089 0.0100 0.985 0.0200 -L6V NAK H20 SINGLE n 1.016 0.0100 0.873 0.0200 +L6V CAT SAQ SINGLE y 1.706 0.0100 1.706 0.0100 +L6V CAR SAQ SINGLE y 1.693 0.0199 1.693 0.0199 +L6V CAP CAT DOUBLE y 1.357 0.0138 1.357 0.0138 +L6V CAR CAS DOUBLE y 1.385 0.0200 1.385 0.0200 +L6V OAM SAJ DOUBLE n 1.427 0.0100 1.427 0.0100 +L6V CAI SAJ SINGLE n 1.784 0.0100 1.784 0.0100 +L6V CAB CAI SINGLE n 1.502 0.0100 1.502 0.0100 +L6V CAB CAC SINGLE y 1.384 0.0124 1.384 0.0124 +L6V CAC CAD DOUBLE y 1.372 0.0100 1.372 0.0100 +L6V CAP CAS SINGLE y 1.380 0.0200 1.380 0.0200 +L6V CAO CAP SINGLE n 1.508 0.0100 1.508 0.0100 +L6V NAK SAJ SINGLE n 1.646 0.0200 1.646 0.0200 +L6V OAN SAJ DOUBLE n 1.427 0.0100 1.427 0.0100 +L6V CAA CAB DOUBLE y 1.384 0.0124 1.384 0.0124 +L6V CAL NAK SINGLE n 1.337 0.0100 1.337 0.0100 +L6V CAD CAE SINGLE y 1.386 0.0113 1.386 0.0113 +L6V CAL CAO SINGLE n 1.518 0.0200 1.518 0.0200 +L6V CAL OAZ DOUBLE n 1.231 0.0100 1.231 0.0100 +L6V CAO CAX SINGLE n 1.537 0.0133 1.537 0.0133 +L6V CAX CAY SINGLE n 1.525 0.0100 1.525 0.0100 +L6V CAO CAW SINGLE n 1.537 0.0133 1.537 0.0133 +L6V CAA CAF SINGLE y 1.372 0.0100 1.372 0.0100 +L6V CAE CAF DOUBLE y 1.386 0.0113 1.386 0.0113 +L6V CAE CAG SINGLE n 1.440 0.0107 1.440 0.0107 +L6V CAU CAY SINGLE n 1.520 0.0100 1.520 0.0100 +L6V CAG NAH TRIPLE n 1.143 0.0104 1.143 0.0104 +L6V CAV CAW SINGLE n 1.525 0.0100 1.525 0.0100 +L6V CAU CAV SINGLE n 1.520 0.0100 1.520 0.0100 +L6V CAA H1 SINGLE n 1.085 0.0150 0.944 0.0143 +L6V CAC H2 SINGLE n 1.085 0.0150 0.944 0.0143 +L6V CAD H3 SINGLE n 1.085 0.0150 0.943 0.0163 +L6V CAF H4 SINGLE n 1.085 0.0150 0.943 0.0163 +L6V CAI H5 SINGLE n 1.092 0.0100 0.973 0.0199 +L6V CAI H6 SINGLE n 1.092 0.0100 0.973 0.0199 +L6V CAR H7 SINGLE n 1.085 0.0150 0.938 0.0119 +L6V CAS H8 SINGLE n 1.085 0.0150 0.947 0.0100 +L6V CAT H9 SINGLE n 1.085 0.0150 0.947 0.0100 +L6V CAU H10 SINGLE n 1.092 0.0100 0.982 0.0143 +L6V CAU H11 SINGLE n 1.092 0.0100 0.982 0.0143 +L6V CAV H12 SINGLE n 1.092 0.0100 0.983 0.0161 +L6V CAV H13 SINGLE n 1.092 0.0100 0.983 0.0161 +L6V CAW H14 SINGLE n 1.092 0.0100 0.981 0.0161 +L6V CAW H15 SINGLE n 1.092 0.0100 0.981 0.0161 +L6V CAX H16 SINGLE n 1.092 0.0100 0.981 0.0161 +L6V CAX H17 SINGLE n 1.092 0.0100 0.981 0.0161 +L6V CAY H18 SINGLE n 1.092 0.0100 0.983 0.0161 +L6V CAY H19 SINGLE n 1.092 0.0100 0.983 0.0161 +L6V NAK H20 SINGLE n 1.013 0.0120 0.870 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -132,92 +184,93 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -L6V CAB CAA CAF 120.904 1.50 -L6V CAB CAA H1 119.570 1.50 -L6V CAF CAA H1 119.526 1.50 -L6V CAI CAB CAC 120.723 1.50 -L6V CAI CAB CAA 120.723 1.50 -L6V CAC CAB CAA 118.554 1.50 -L6V CAB CAC CAD 120.904 1.50 -L6V CAB CAC H2 119.570 1.50 -L6V CAD CAC H2 119.526 1.50 -L6V CAC CAD CAE 119.789 1.50 -L6V CAC CAD H3 119.843 1.50 -L6V CAE CAD H3 120.368 1.50 -L6V CAD CAE CAF 120.059 1.50 -L6V CAD CAE CAG 119.971 1.50 -L6V CAF CAE CAG 119.971 1.50 -L6V CAA CAF CAE 119.789 1.50 -L6V CAA CAF H4 119.843 1.50 -L6V CAE CAF H4 120.368 1.50 -L6V CAE CAG NAH 177.968 1.50 -L6V SAJ CAI CAB 110.831 1.74 -L6V SAJ CAI H5 109.386 1.50 -L6V SAJ CAI H6 109.386 1.50 -L6V CAB CAI H5 109.751 1.50 -L6V CAB CAI H6 109.751 1.50 -L6V H5 CAI H6 108.075 1.50 -L6V NAK CAL CAO 116.408 2.43 -L6V NAK CAL OAZ 122.413 1.55 -L6V CAO CAL OAZ 121.179 1.50 -L6V CAP CAO CAL 110.082 2.44 -L6V CAP CAO CAX 111.427 1.75 -L6V CAP CAO CAW 111.427 1.75 -L6V CAL CAO CAX 109.203 3.00 -L6V CAL CAO CAW 109.203 3.00 -L6V CAX CAO CAW 108.510 1.50 -L6V CAT CAP CAS 106.940 1.50 -L6V CAT CAP CAO 126.530 3.00 -L6V CAS CAP CAO 126.530 3.00 -L6V SAQ CAR CAS 108.372 3.00 -L6V SAQ CAR H7 123.186 3.00 -L6V CAS CAR H7 128.442 2.40 -L6V CAR CAS CAP 107.945 1.50 -L6V CAR CAS H8 126.645 1.50 -L6V CAP CAS H8 125.411 1.50 -L6V SAQ CAT CAP 108.372 3.00 -L6V SAQ CAT H9 123.376 3.00 -L6V CAP CAT H9 128.252 2.51 -L6V CAY CAU CAV 111.038 1.50 -L6V CAY CAU H10 109.386 1.50 -L6V CAY CAU H11 109.386 1.50 -L6V CAV CAU H10 109.386 1.50 -L6V CAV CAU H11 109.386 1.50 -L6V H10 CAU H11 108.036 1.50 -L6V CAW CAV CAU 111.169 1.50 -L6V CAW CAV H12 109.388 1.50 -L6V CAW CAV H13 109.388 1.50 -L6V CAU CAV H12 109.386 1.50 -L6V CAU CAV H13 109.386 1.50 -L6V H12 CAV H13 108.036 1.50 -L6V CAO CAW CAV 112.928 1.50 -L6V CAO CAW H14 108.876 1.50 -L6V CAO CAW H15 108.876 1.50 -L6V CAV CAW H14 109.388 1.50 -L6V CAV CAW H15 109.388 1.50 -L6V H14 CAW H15 108.019 1.50 -L6V CAO CAX CAY 112.928 1.50 -L6V CAO CAX H16 108.876 1.50 -L6V CAO CAX H17 108.876 1.50 -L6V CAY CAX H16 109.388 1.50 -L6V CAY CAX H17 109.388 1.50 -L6V H16 CAX H17 108.019 1.50 -L6V CAX CAY CAU 111.169 1.50 -L6V CAX CAY H18 109.388 1.50 -L6V CAX CAY H19 109.388 1.50 -L6V CAU CAY H18 109.386 1.50 -L6V CAU CAY H19 109.386 1.50 -L6V H18 CAY H19 108.036 1.50 -L6V SAJ NAK CAL 122.813 2.63 -L6V SAJ NAK H20 118.125 2.40 -L6V CAL NAK H20 119.063 2.48 -L6V OAM SAJ CAI 107.875 1.50 -L6V OAM SAJ NAK 107.140 1.97 -L6V OAM SAJ OAN 119.199 1.50 -L6V CAI SAJ NAK 106.086 1.77 -L6V CAI SAJ OAN 107.875 1.50 -L6V NAK SAJ OAN 107.140 1.97 -L6V CAT SAQ CAR 108.372 3.00 +L6V CAB CAA CAF 120.948 1.50 +L6V CAB CAA H1 119.528 1.50 +L6V CAF CAA H1 119.524 1.50 +L6V CAI CAB CAC 120.713 1.50 +L6V CAI CAB CAA 120.713 1.50 +L6V CAC CAB CAA 118.574 1.50 +L6V CAB CAC CAD 120.948 1.50 +L6V CAB CAC H2 119.528 1.50 +L6V CAD CAC H2 119.524 1.50 +L6V CAC CAD CAE 119.736 1.50 +L6V CAC CAD H3 119.894 1.50 +L6V CAE CAD H3 120.371 1.50 +L6V CAD CAE CAF 120.060 1.50 +L6V CAD CAE CAG 119.970 1.50 +L6V CAF CAE CAG 119.970 1.50 +L6V CAA CAF CAE 119.736 1.50 +L6V CAA CAF H4 119.894 1.50 +L6V CAE CAF H4 120.371 1.50 +L6V CAE CAG NAH 180.000 3.00 +L6V SAJ CAI CAB 111.269 3.00 +L6V SAJ CAI H5 109.386 1.50 +L6V SAJ CAI H6 109.386 1.50 +L6V CAB CAI H5 109.488 1.50 +L6V CAB CAI H6 109.488 1.50 +L6V H5 CAI H6 108.099 1.50 +L6V NAK CAL CAO 116.082 3.00 +L6V NAK CAL OAZ 122.703 2.48 +L6V CAO CAL OAZ 121.215 1.50 +L6V CAP CAO CAL 110.533 3.00 +L6V CAP CAO CAX 111.368 3.00 +L6V CAP CAO CAW 111.368 3.00 +L6V CAL CAO CAX 109.019 3.00 +L6V CAL CAO CAW 109.019 3.00 +L6V CAX CAO CAW 108.800 2.17 +L6V CAT CAP CAS 110.478 1.50 +L6V CAT CAP CAO 124.761 3.00 +L6V CAS CAP CAO 124.761 3.00 +L6V SAQ CAR CAS 110.226 3.00 +L6V SAQ CAR H7 124.709 2.00 +L6V CAS CAR H7 125.065 1.55 +L6V CAR CAS CAP 112.716 1.50 +L6V CAR CAS H8 123.837 1.50 +L6V CAP CAS H8 123.447 1.50 +L6V SAQ CAT CAP 112.197 1.50 +L6V SAQ CAT H9 124.014 1.50 +L6V CAP CAT H9 123.789 1.50 +L6V CAY CAU CAV 111.147 2.99 +L6V CAY CAU H10 109.360 1.50 +L6V CAY CAU H11 109.360 1.50 +L6V CAV CAU H10 109.360 1.50 +L6V CAV CAU H11 109.360 1.50 +L6V H10 CAU H11 108.037 1.50 +L6V CAW CAV CAU 111.225 1.74 +L6V CAW CAV H12 109.375 1.50 +L6V CAW CAV H13 109.375 1.50 +L6V CAU CAV H12 109.360 1.50 +L6V CAU CAV H13 109.360 1.50 +L6V H12 CAV H13 108.037 1.50 +L6V CAO CAW CAV 112.520 1.70 +L6V CAO CAW H14 109.018 1.50 +L6V CAO CAW H15 109.018 1.50 +L6V CAV CAW H14 109.375 1.50 +L6V CAV CAW H15 109.375 1.50 +L6V H14 CAW H15 108.004 1.50 +L6V CAO CAX CAY 112.520 1.70 +L6V CAO CAX H16 109.018 1.50 +L6V CAO CAX H17 109.018 1.50 +L6V CAY CAX H16 109.375 1.50 +L6V CAY CAX H17 109.375 1.50 +L6V H16 CAX H17 108.004 1.50 +L6V CAX CAY CAU 111.225 1.74 +L6V CAX CAY H18 109.375 1.50 +L6V CAX CAY H19 109.375 1.50 +L6V CAU CAY H18 109.360 1.50 +L6V CAU CAY H19 109.360 1.50 +L6V H18 CAY H19 108.037 1.50 +L6V SAJ NAK CAL 122.306 3.00 +L6V SAJ NAK H20 118.295 2.49 +L6V CAL NAK H20 119.398 3.00 +L6V OAM SAJ CAI 107.875 1.50 +L6V OAM SAJ NAK 106.348 3.00 +L6V OAM SAJ OAN 118.740 1.50 +L6V CAI SAJ NAK 105.895 2.55 +L6V CAI SAJ OAN 107.875 1.50 +L6V NAK SAJ OAN 106.348 3.00 +L6V CAT SAQ CAR 94.384 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -228,30 +281,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -L6V const_sp2_sp2_2 CAF CAA CAB CAI 180.000 5.0 2 -L6V const_37 CAB CAA CAF CAE 0.000 10.0 2 -L6V const_33 CAT CAP CAS CAR 0.000 10.0 2 -L6V const_21 CAS CAP CAT SAQ 0.000 10.0 2 -L6V const_29 SAQ CAR CAS CAP 0.000 10.0 2 -L6V const_27 CAS CAR SAQ CAT 0.000 10.0 2 -L6V const_25 CAP CAT SAQ CAR 0.000 10.0 2 -L6V sp3_sp3_28 CAY CAU CAV CAW -60.000 10.0 3 -L6V sp3_sp3_19 CAV CAU CAY CAX 60.000 10.0 3 -L6V sp3_sp3_37 CAU CAV CAW CAO 60.000 10.0 3 -L6V sp3_sp3_10 CAO CAX CAY CAU -60.000 10.0 3 -L6V const_sp2_sp2_7 CAI CAB CAC CAD 180.000 5.0 2 -L6V sp2_sp3_2 CAC CAB CAI SAJ -90.000 10.0 6 -L6V sp2_sp3_14 CAL NAK SAJ OAM 120.000 10.0 6 -L6V const_sp2_sp2_9 CAB CAC CAD CAE 0.000 5.0 2 -L6V const_14 CAC CAD CAE CAG 180.000 10.0 2 -L6V const_19 CAG CAE CAF CAA 180.000 10.0 2 -L6V other_tor_1 NAH CAG CAE CAD 90.000 10.0 1 -L6V sp3_sp3_46 CAB CAI SAJ OAM 180.000 10.0 3 -L6V sp2_sp2_3 OAZ CAL NAK SAJ 0.000 5.0 2 -L6V sp2_sp3_20 NAK CAL CAO CAP 120.000 10.0 6 -L6V sp2_sp3_7 CAT CAP CAO CAL 150.000 10.0 6 -L6V sp3_sp3_58 CAL CAO CAW CAV 60.000 10.0 3 -L6V sp3_sp3_7 CAL CAO CAX CAY 180.000 10.0 3 +L6V const_0 CAF CAA CAB CAI 180.000 0.0 1 +L6V const_1 CAB CAA CAF CAE 0.000 0.0 1 +L6V const_2 CAT CAP CAS CAR 0.000 0.0 1 +L6V const_3 CAS CAP CAT SAQ 0.000 0.0 1 +L6V const_4 SAQ CAR CAS CAP 0.000 0.0 1 +L6V const_5 CAS CAR SAQ CAT 0.000 0.0 1 +L6V const_6 CAP CAT SAQ CAR 0.000 0.0 1 +L6V sp3_sp3_1 CAY CAU CAV CAW -60.000 10.0 3 +L6V sp3_sp3_2 CAV CAU CAY CAX 60.000 10.0 3 +L6V sp3_sp3_3 CAU CAV CAW CAO 60.000 10.0 3 +L6V sp3_sp3_4 CAO CAX CAY CAU -60.000 10.0 3 +L6V const_7 CAI CAB CAC CAD 180.000 0.0 1 +L6V sp2_sp3_1 CAC CAB CAI SAJ -90.000 20.0 6 +L6V sp2_sp3_2 CAL NAK SAJ OAM 120.000 20.0 6 +L6V const_8 CAB CAC CAD CAE 0.000 0.0 1 +L6V const_9 CAC CAD CAE CAG 180.000 0.0 1 +L6V const_10 CAG CAE CAF CAA 180.000 0.0 1 +L6V sp3_sp3_5 CAB CAI SAJ OAM 180.000 10.0 3 +L6V sp2_sp2_1 OAZ CAL NAK SAJ 0.000 5.0 2 +L6V sp2_sp3_3 NAK CAL CAO CAP 120.000 20.0 6 +L6V sp2_sp3_4 CAT CAP CAO CAL 150.000 20.0 6 +L6V sp3_sp3_6 CAL CAO CAW CAV 60.000 10.0 3 +L6V sp3_sp3_7 CAL CAO CAX CAY 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -260,61 +313,87 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -L6V chir_1 CAO CAL CAP CAX both -L6V chir_2 SAJ OAM OAN NAK both +L6V chir_1 CAO CAL CAP CAX both +L6V chir_2 SAJ OAM OAN NAK both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -L6V plan-1 CAA 0.020 -L6V plan-1 CAB 0.020 -L6V plan-1 CAC 0.020 -L6V plan-1 CAD 0.020 -L6V plan-1 CAE 0.020 -L6V plan-1 CAF 0.020 -L6V plan-1 CAG 0.020 -L6V plan-1 CAI 0.020 -L6V plan-1 H1 0.020 -L6V plan-1 H2 0.020 -L6V plan-1 H3 0.020 -L6V plan-1 H4 0.020 -L6V plan-2 CAO 0.020 -L6V plan-2 CAP 0.020 -L6V plan-2 CAR 0.020 -L6V plan-2 CAS 0.020 -L6V plan-2 CAT 0.020 -L6V plan-2 H7 0.020 -L6V plan-2 H8 0.020 -L6V plan-2 H9 0.020 -L6V plan-2 SAQ 0.020 -L6V plan-3 CAL 0.020 -L6V plan-3 CAO 0.020 -L6V plan-3 NAK 0.020 -L6V plan-3 OAZ 0.020 -L6V plan-4 CAL 0.020 -L6V plan-4 H20 0.020 -L6V plan-4 NAK 0.020 -L6V plan-4 SAJ 0.020 +L6V plan-1 CAA 0.020 +L6V plan-1 CAB 0.020 +L6V plan-1 CAC 0.020 +L6V plan-1 CAD 0.020 +L6V plan-1 CAE 0.020 +L6V plan-1 CAF 0.020 +L6V plan-1 CAG 0.020 +L6V plan-1 CAI 0.020 +L6V plan-1 H1 0.020 +L6V plan-1 H2 0.020 +L6V plan-1 H3 0.020 +L6V plan-1 H4 0.020 +L6V plan-2 CAO 0.020 +L6V plan-2 CAP 0.020 +L6V plan-2 CAR 0.020 +L6V plan-2 CAS 0.020 +L6V plan-2 CAT 0.020 +L6V plan-2 H7 0.020 +L6V plan-2 H8 0.020 +L6V plan-2 H9 0.020 +L6V plan-2 SAQ 0.020 +L6V plan-3 CAL 0.020 +L6V plan-3 CAO 0.020 +L6V plan-3 NAK 0.020 +L6V plan-3 OAZ 0.020 +L6V plan-4 CAL 0.020 +L6V plan-4 H20 0.020 +L6V plan-4 NAK 0.020 +L6V plan-4 SAJ 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +L6V ring-1 CAA YES +L6V ring-1 CAB YES +L6V ring-1 CAC YES +L6V ring-1 CAD YES +L6V ring-1 CAE YES +L6V ring-1 CAF YES +L6V ring-2 CAP YES +L6V ring-2 CAR YES +L6V ring-2 CAS YES +L6V ring-2 CAT YES +L6V ring-2 SAQ YES +L6V ring-3 CAO NO +L6V ring-3 CAU NO +L6V ring-3 CAV NO +L6V ring-3 CAW NO +L6V ring-3 CAX NO +L6V ring-3 CAY NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -L6V SMILES ACDLabs 12.01 c1cc(ccc1CS(NC(C2(CCCCC2)c3ccsc3)=O)(=O)=O)C#N -L6V InChI InChI 1.03 InChI=1S/C19H20N2O3S2/c20-12-15-4-6-16(7-5-15)14-26(23,24)21-18(22)19(9-2-1-3-10-19)17-8-11-25-13-17/h4-8,11,13H,1-3,9-10,14H2,(H,21,22) -L6V InChIKey InChI 1.03 KAEXAGMLFGNNER-UHFFFAOYSA-N -L6V SMILES_CANONICAL CACTVS 3.385 O=C(N[S](=O)(=O)Cc1ccc(cc1)C#N)C2(CCCCC2)c3cscc3 -L6V SMILES CACTVS 3.385 O=C(N[S](=O)(=O)Cc1ccc(cc1)C#N)C2(CCCCC2)c3cscc3 -L6V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(ccc1CS(=O)(=O)NC(=O)C2(CCCCC2)c3ccsc3)C#N -L6V SMILES "OpenEye OEToolkits" 2.0.7 c1cc(ccc1CS(=O)(=O)NC(=O)C2(CCCCC2)c3ccsc3)C#N +L6V SMILES ACDLabs 12.01 "c1cc(ccc1CS(NC(C2(CCCCC2)c3ccsc3)=O)(=O)=O)C#N" +L6V InChI InChI 1.03 "InChI=1S/C19H20N2O3S2/c20-12-15-4-6-16(7-5-15)14-26(23,24)21-18(22)19(9-2-1-3-10-19)17-8-11-25-13-17/h4-8,11,13H,1-3,9-10,14H2,(H,21,22)" +L6V InChIKey InChI 1.03 KAEXAGMLFGNNER-UHFFFAOYSA-N +L6V SMILES_CANONICAL CACTVS 3.385 "O=C(N[S](=O)(=O)Cc1ccc(cc1)C#N)C2(CCCCC2)c3cscc3" +L6V SMILES CACTVS 3.385 "O=C(N[S](=O)(=O)Cc1ccc(cc1)C#N)C2(CCCCC2)c3cscc3" +L6V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CS(=O)(=O)NC(=O)C2(CCCCC2)c3ccsc3)C#N" +L6V SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CS(=O)(=O)NC(=O)C2(CCCCC2)c3ccsc3)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -L6V acedrg 243 "dictionary generator" -L6V acedrg_database 11 "data source" -L6V rdkit 2017.03.2 "Chemoinformatics tool" -L6V refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +L6V acedrg 326 "dictionary generator" +L6V acedrg_database 12 "data source" +L6V rdkit 2023.03.3 "Chemoinformatics tool" +L6V servalcat 0.4.120 'optimization tool' diff --git a/l/LCQ.cif b/l/LCQ.cif index d0da924ae..0e8594d49 100644 --- a/l/LCQ.cif +++ b/l/LCQ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,83 +7,116 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -LCQ LCQ 2-phenylazanyl-9~{H}-purine-6-carbonitrile NON-POLYMER 26 18 . -# +LCQ LCQ "2-phenylazanyl-9~{H}-purine-6-carbonitrile" NON-POLYMER 26 18 . + data_comp_LCQ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LCQ C12 C CR16 0 25.815 -9.135 21.794 -LCQ C14 C CR56 0 24.089 -5.418 18.472 -LCQ C16 C CR15 0 23.432 -4.783 16.494 -LCQ C18 C CR56 0 24.731 -6.153 17.486 -LCQ C02 C CSP 0 26.386 -7.971 16.992 -LCQ C03 C CR6 0 25.645 -7.128 17.908 -LCQ C05 C CR6 0 25.189 -6.551 20.117 -LCQ C07 C CR6 0 26.052 -7.804 22.126 -LCQ C08 C CR16 0 26.928 -7.514 23.168 -LCQ C09 C CR16 0 27.562 -8.541 23.854 -LCQ C10 C CR16 0 27.328 -9.858 23.515 -LCQ C11 C CR16 0 26.458 -10.153 22.486 -LCQ N01 N NSP 0 26.962 -8.662 16.276 -LCQ N04 N NRD6 0 25.869 -7.315 19.229 -LCQ N06 N NH1 0 25.415 -6.739 21.445 -LCQ N13 N NRD6 0 24.287 -5.582 19.798 -LCQ N15 N NR5 0 23.263 -4.547 17.824 -LCQ N17 N NRD5 0 24.299 -5.734 16.233 -LCQ H121 H H 0 25.224 -9.344 21.089 -LCQ H161 H H 0 22.967 -4.306 15.823 -LCQ H081 H H 0 27.093 -6.616 23.405 -LCQ H091 H H 0 28.157 -8.335 24.557 -LCQ H101 H H 0 27.761 -10.553 23.984 -LCQ H111 H H 0 26.295 -11.052 22.251 -LCQ H061 H H 0 25.123 -6.093 21.960 -LCQ H1 H H 0 22.723 -3.947 18.200 +LCQ C12 C1 C CR16 0 26.565 -9.070 21.619 +LCQ C14 C2 C CR56 0 24.161 -5.348 18.474 +LCQ C16 C3 C CR15 0 23.470 -4.605 16.552 +LCQ C18 C4 C CR56 0 24.621 -6.157 17.438 +LCQ C02 C5 C CSP 0 25.950 -8.170 16.814 +LCQ C03 C6 C CR6 0 25.409 -7.252 17.793 +LCQ C05 C7 C CR6 0 25.198 -6.641 20.022 +LCQ C07 C8 C CR6 0 26.119 -7.851 22.127 +LCQ C08 C9 C CR16 0 26.345 -7.583 23.476 +LCQ C09 C10 C CR16 0 26.981 -8.511 24.284 +LCQ C10 C11 C CR16 0 27.404 -9.709 23.769 +LCQ C11 C12 C CR16 0 27.195 -9.989 22.442 +LCQ N01 N1 N NSP 0 26.378 -8.895 16.041 +LCQ N04 N2 N N20 0 25.686 -7.479 19.086 +LCQ N06 N3 N NH1 0 25.466 -6.852 21.350 +LCQ N13 N4 N N20 0 24.426 -5.556 19.775 +LCQ N15 N5 N NH1 0 23.425 -4.359 17.888 +LCQ N17 N6 N N20 0 24.173 -5.669 16.234 +LCQ H121 H121 H H 0 26.425 -9.280 20.716 +LCQ H161 H161 H H 0 23.032 -4.057 15.909 +LCQ H081 H081 H H 0 26.060 -6.764 23.845 +LCQ H091 H091 H H 0 27.122 -8.315 25.195 +LCQ H101 H101 H H 0 27.837 -10.338 24.325 +LCQ H111 H111 H H 0 27.485 -10.811 22.084 +LCQ H061 H061 H H 0 25.150 -6.215 21.868 +LCQ H1 H1 H H 0 23.001 -3.688 18.297 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LCQ C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +LCQ C14 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<2>,1|H<1>,1|N<2>,1|N<3>} +LCQ C16 C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>} +LCQ C18 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]C)(N[5a]C[5a]){1|C<3>,2|H<1>} +LCQ C02 C(C[6a]C[5a,6a]N[6a])(N) +LCQ C03 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(CN){1|C<3>,1|N<2>,2|N<3>} +LCQ C05 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(NC[6a]H){1|C<2>,1|C<3>,1|N<3>} +LCQ C07 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,2|H<1>} +LCQ C08 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +LCQ C09 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +LCQ C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +LCQ C11 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +LCQ N01 N(CC[6a]) +LCQ N04 N[6a](C[6a]C[5a,6a]C)(C[6a]N[6a]N){1|C<3>,1|N<2>} +LCQ N06 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +LCQ N13 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){1|H<1>,1|N<2>,2|C<3>} +LCQ N15 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){2|C<3>} +LCQ N17 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<2>,1|H<1>,2|N<2>} +LCQ H121 H(C[6a]C[6a]2) +LCQ H161 H(C[5a]N[5a]2) +LCQ H081 H(C[6a]C[6a]2) +LCQ H091 H(C[6a]C[6a]2) +LCQ H101 H(C[6a]C[6a]2) +LCQ H111 H(C[6a]C[6a]2) +LCQ H061 H(NC[6a]2) +LCQ H1 H(N[5a]C[5a,6a]C[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LCQ C16 N17 DOUBLE y 1.313 0.0100 1.313 0.0100 -LCQ C18 N17 SINGLE y 1.391 0.0100 1.391 0.0100 -LCQ C16 N15 SINGLE y 1.360 0.0100 1.360 0.0100 -LCQ C02 N01 TRIPLE n 1.149 0.0200 1.149 0.0200 -LCQ C02 C03 SINGLE n 1.448 0.0100 1.448 0.0100 -LCQ C18 C03 DOUBLE y 1.399 0.0120 1.399 0.0120 -LCQ C14 C18 SINGLE y 1.387 0.0135 1.387 0.0135 -LCQ C14 N15 SINGLE y 1.364 0.0100 1.364 0.0100 -LCQ C03 N04 SINGLE y 1.343 0.0139 1.343 0.0139 -LCQ C14 N13 DOUBLE y 1.348 0.0100 1.348 0.0100 -LCQ C05 N04 DOUBLE y 1.343 0.0120 1.343 0.0120 -LCQ C05 N13 SINGLE y 1.340 0.0177 1.340 0.0177 -LCQ C05 N06 SINGLE n 1.353 0.0130 1.353 0.0130 -LCQ C12 C07 DOUBLE y 1.388 0.0100 1.388 0.0100 -LCQ C12 C11 SINGLE y 1.385 0.0100 1.385 0.0100 -LCQ C07 N06 SINGLE n 1.413 0.0102 1.413 0.0102 -LCQ C07 C08 SINGLE y 1.388 0.0100 1.388 0.0100 -LCQ C10 C11 DOUBLE y 1.376 0.0112 1.376 0.0112 -LCQ C08 C09 DOUBLE y 1.385 0.0100 1.385 0.0100 -LCQ C09 C10 SINGLE y 1.376 0.0124 1.376 0.0124 -LCQ C12 H121 SINGLE n 1.082 0.0130 0.943 0.0178 -LCQ C16 H161 SINGLE n 1.082 0.0130 0.946 0.0200 -LCQ C08 H081 SINGLE n 1.082 0.0130 0.943 0.0178 -LCQ C09 H091 SINGLE n 1.082 0.0130 0.943 0.0172 -LCQ C10 H101 SINGLE n 1.082 0.0130 0.944 0.0161 -LCQ C11 H111 SINGLE n 1.082 0.0130 0.943 0.0172 -LCQ N06 H061 SINGLE n 1.016 0.0100 0.874 0.0200 -LCQ N15 H1 SINGLE n 1.016 0.0100 0.890 0.0200 +LCQ C16 N17 DOUBLE y 1.314 0.0113 1.314 0.0113 +LCQ C18 N17 SINGLE y 1.375 0.0200 1.375 0.0200 +LCQ C16 N15 SINGLE y 1.359 0.0100 1.359 0.0100 +LCQ C02 N01 TRIPLE n 1.143 0.0108 1.143 0.0108 +LCQ C02 C03 SINGLE n 1.447 0.0100 1.447 0.0100 +LCQ C18 C03 DOUBLE y 1.398 0.0100 1.398 0.0100 +LCQ C14 C18 SINGLE y 1.410 0.0200 1.410 0.0200 +LCQ C14 N15 SINGLE y 1.365 0.0100 1.365 0.0100 +LCQ C03 N04 SINGLE y 1.340 0.0125 1.340 0.0125 +LCQ C14 N13 DOUBLE y 1.345 0.0103 1.345 0.0103 +LCQ C05 N04 DOUBLE y 1.341 0.0129 1.341 0.0129 +LCQ C05 N13 SINGLE y 1.342 0.0166 1.342 0.0166 +LCQ C05 N06 SINGLE n 1.364 0.0100 1.364 0.0100 +LCQ C12 C07 DOUBLE y 1.388 0.0110 1.388 0.0110 +LCQ C12 C11 SINGLE y 1.385 0.0100 1.385 0.0100 +LCQ C07 N06 SINGLE n 1.414 0.0100 1.414 0.0100 +LCQ C07 C08 SINGLE y 1.388 0.0110 1.388 0.0110 +LCQ C10 C11 DOUBLE y 1.376 0.0128 1.376 0.0128 +LCQ C08 C09 DOUBLE y 1.385 0.0100 1.385 0.0100 +LCQ C09 C10 SINGLE y 1.376 0.0151 1.376 0.0151 +LCQ C12 H121 SINGLE n 1.085 0.0150 0.942 0.0189 +LCQ C16 H161 SINGLE n 1.085 0.0150 0.951 0.0200 +LCQ C08 H081 SINGLE n 1.085 0.0150 0.942 0.0189 +LCQ C09 H091 SINGLE n 1.085 0.0150 0.943 0.0182 +LCQ C10 H101 SINGLE n 1.085 0.0150 0.944 0.0170 +LCQ C11 H111 SINGLE n 1.085 0.0150 0.943 0.0182 +LCQ N06 H061 SINGLE n 1.013 0.0120 0.876 0.0200 +LCQ N15 H1 SINGLE n 1.013 0.0120 0.893 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -92,49 +124,50 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LCQ C07 C12 C11 120.035 1.50 -LCQ C07 C12 H121 119.858 1.50 -LCQ C11 C12 H121 120.108 1.50 -LCQ C18 C14 N15 106.092 1.50 -LCQ C18 C14 N13 125.235 1.50 -LCQ N15 C14 N13 128.673 1.50 -LCQ N17 C16 N15 113.720 1.50 -LCQ N17 C16 H161 123.257 1.50 -LCQ N15 C16 H161 123.023 1.50 -LCQ N17 C18 C03 132.282 1.50 -LCQ N17 C18 C14 109.610 1.50 -LCQ C03 C18 C14 118.108 1.50 -LCQ N01 C02 C03 177.968 1.50 -LCQ C02 C03 C18 123.107 2.65 -LCQ C02 C03 N04 116.919 1.50 -LCQ C18 C03 N04 119.975 1.80 -LCQ N04 C05 N13 125.397 1.50 -LCQ N04 C05 N06 117.459 2.95 -LCQ N13 C05 N06 117.144 2.85 -LCQ C12 C07 N06 120.565 3.00 -LCQ C12 C07 C08 118.870 1.50 -LCQ N06 C07 C08 120.565 3.00 -LCQ C07 C08 C09 120.035 1.50 -LCQ C07 C08 H081 119.858 1.50 -LCQ C09 C08 H081 120.108 1.50 -LCQ C08 C09 C10 120.556 1.50 -LCQ C08 C09 H091 119.581 1.50 -LCQ C10 C09 H091 119.863 1.50 -LCQ C11 C10 C09 119.948 1.50 -LCQ C11 C10 H101 120.026 1.50 -LCQ C09 C10 H101 120.026 1.50 -LCQ C12 C11 C10 120.556 1.50 -LCQ C12 C11 H111 119.581 1.50 -LCQ C10 C11 H111 119.863 1.50 -LCQ C03 N04 C05 117.448 1.50 -LCQ C05 N06 C07 129.051 2.10 -LCQ C05 N06 H061 115.032 1.60 -LCQ C07 N06 H061 115.917 1.50 -LCQ C14 N13 C05 113.837 1.50 -LCQ C16 N15 C14 105.933 1.50 -LCQ C16 N15 H1 127.327 1.50 -LCQ C14 N15 H1 126.741 1.50 -LCQ C16 N17 C18 104.646 1.50 +LCQ C07 C12 C11 119.989 1.50 +LCQ C07 C12 H121 119.883 1.50 +LCQ C11 C12 H121 120.128 1.50 +LCQ C18 C14 N15 106.048 1.50 +LCQ C18 C14 N13 125.197 1.50 +LCQ N15 C14 N13 128.754 1.50 +LCQ N17 C16 N15 113.639 1.50 +LCQ N17 C16 H161 123.319 2.97 +LCQ N15 C16 H161 123.042 1.81 +LCQ N17 C18 C03 132.202 1.94 +LCQ N17 C18 C14 109.610 1.50 +LCQ C03 C18 C14 118.189 1.50 +LCQ N01 C02 C03 180.000 3.00 +LCQ C02 C03 C18 122.306 3.00 +LCQ C02 C03 N04 117.746 2.85 +LCQ C18 C03 N04 119.947 1.50 +LCQ N04 C05 N13 125.362 1.50 +LCQ N04 C05 N06 116.613 3.00 +LCQ N13 C05 N06 118.025 3.00 +LCQ C12 C07 N06 120.542 3.00 +LCQ C12 C07 C08 118.916 1.50 +LCQ N06 C07 C08 120.542 3.00 +LCQ C07 C08 C09 119.989 1.50 +LCQ C07 C08 H081 119.883 1.50 +LCQ C09 C08 H081 120.128 1.50 +LCQ C08 C09 C10 120.570 1.50 +LCQ C08 C09 H091 119.564 1.50 +LCQ C10 C09 H091 119.867 1.50 +LCQ C11 C10 C09 119.967 1.50 +LCQ C11 C10 H101 120.017 1.50 +LCQ C09 C10 H101 120.017 1.50 +LCQ C12 C11 C10 120.570 1.50 +LCQ C12 C11 H111 119.564 1.50 +LCQ C10 C11 H111 119.867 1.50 +LCQ C03 N04 C05 117.425 1.65 +LCQ C05 N06 C07 129.453 3.00 +LCQ C05 N06 H061 114.830 1.50 +LCQ C07 N06 H061 115.717 3.00 +LCQ C14 N13 C05 113.879 1.50 +LCQ C16 N15 C14 105.992 1.50 +LCQ C16 N15 H1 126.942 3.00 +LCQ C14 N15 H1 127.065 3.00 +LCQ C16 N17 C18 104.711 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -145,77 +178,108 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LCQ const_49 C10 C11 C12 C07 0.000 10.0 2 -LCQ const_17 N06 C07 C12 C11 180.000 10.0 2 -LCQ const_31 C09 C10 C11 C12 0.000 10.0 2 -LCQ const_47 C18 C14 N13 C05 0.000 10.0 2 -LCQ const_43 C18 C14 N15 C16 0.000 10.0 2 -LCQ const_sp2_sp2_1 N15 C14 C18 N17 0.000 5.0 2 -LCQ const_39 N17 C16 N15 C14 0.000 10.0 2 -LCQ const_37 N15 C16 N17 C18 0.000 10.0 2 -LCQ const_36 C03 C18 N17 C16 180.000 10.0 2 -LCQ const_sp2_sp2_8 C02 C03 C18 N17 0.000 5.0 2 -LCQ other_tor_1 N01 C02 C03 C18 90.000 10.0 1 -LCQ const_10 C02 C03 N04 C05 180.000 10.0 2 -LCQ const_12 N06 C05 N04 C03 180.000 10.0 2 -LCQ sp2_sp2_1 N04 C05 N06 C07 180.000 5.0 2 -LCQ const_14 N06 C05 N13 C14 180.000 10.0 2 -LCQ sp2_sp2_5 C12 C07 N06 C05 180.000 5.0 2 -LCQ const_21 N06 C07 C08 C09 180.000 10.0 2 -LCQ const_23 C07 C08 C09 C10 0.000 10.0 2 -LCQ const_27 C08 C09 C10 C11 0.000 10.0 2 +LCQ const_0 C10 C11 C12 C07 0.000 0.0 1 +LCQ const_1 N06 C07 C12 C11 180.000 0.0 1 +LCQ const_2 C09 C10 C11 C12 0.000 0.0 1 +LCQ const_3 C18 C14 N13 C05 0.000 0.0 1 +LCQ const_4 C18 C14 N15 C16 0.000 0.0 1 +LCQ const_5 N15 C14 C18 N17 0.000 0.0 1 +LCQ const_6 N17 C16 N15 C14 0.000 0.0 1 +LCQ const_7 N15 C16 N17 C18 0.000 0.0 1 +LCQ const_8 C03 C18 N17 C16 180.000 0.0 1 +LCQ const_9 C02 C03 C18 N17 0.000 0.0 1 +LCQ const_10 C02 C03 N04 C05 180.000 0.0 1 +LCQ const_11 N06 C05 N04 C03 180.000 0.0 1 +LCQ sp2_sp2_1 N04 C05 N06 C07 180.000 5.0 2 +LCQ const_12 N06 C05 N13 C14 180.000 0.0 1 +LCQ sp2_sp2_2 C12 C07 N06 C05 180.000 5.0 2 +LCQ const_13 N06 C07 C08 C09 180.000 0.0 1 +LCQ const_14 C07 C08 C09 C10 0.000 0.0 1 +LCQ const_15 C08 C09 C10 C11 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -LCQ plan-1 C02 0.020 -LCQ plan-1 C03 0.020 -LCQ plan-1 C05 0.020 -LCQ plan-1 C14 0.020 -LCQ plan-1 C16 0.020 -LCQ plan-1 C18 0.020 -LCQ plan-1 H1 0.020 -LCQ plan-1 H161 0.020 -LCQ plan-1 N04 0.020 -LCQ plan-1 N06 0.020 -LCQ plan-1 N13 0.020 -LCQ plan-1 N15 0.020 -LCQ plan-1 N17 0.020 -LCQ plan-2 C07 0.020 -LCQ plan-2 C08 0.020 -LCQ plan-2 C09 0.020 -LCQ plan-2 C10 0.020 -LCQ plan-2 C11 0.020 -LCQ plan-2 C12 0.020 -LCQ plan-2 H081 0.020 -LCQ plan-2 H091 0.020 -LCQ plan-2 H101 0.020 -LCQ plan-2 H111 0.020 -LCQ plan-2 H121 0.020 -LCQ plan-2 N06 0.020 -LCQ plan-3 C05 0.020 -LCQ plan-3 C07 0.020 -LCQ plan-3 H061 0.020 -LCQ plan-3 N06 0.020 +LCQ plan-1 C07 0.020 +LCQ plan-1 C08 0.020 +LCQ plan-1 C09 0.020 +LCQ plan-1 C10 0.020 +LCQ plan-1 C11 0.020 +LCQ plan-1 C12 0.020 +LCQ plan-1 H081 0.020 +LCQ plan-1 H091 0.020 +LCQ plan-1 H101 0.020 +LCQ plan-1 H111 0.020 +LCQ plan-1 H121 0.020 +LCQ plan-1 N06 0.020 +LCQ plan-2 C02 0.020 +LCQ plan-2 C03 0.020 +LCQ plan-2 C05 0.020 +LCQ plan-2 C14 0.020 +LCQ plan-2 C18 0.020 +LCQ plan-2 N04 0.020 +LCQ plan-2 N06 0.020 +LCQ plan-2 N13 0.020 +LCQ plan-2 N15 0.020 +LCQ plan-2 N17 0.020 +LCQ plan-3 C03 0.020 +LCQ plan-3 C14 0.020 +LCQ plan-3 C16 0.020 +LCQ plan-3 C18 0.020 +LCQ plan-3 H1 0.020 +LCQ plan-3 H161 0.020 +LCQ plan-3 N13 0.020 +LCQ plan-3 N15 0.020 +LCQ plan-3 N17 0.020 +LCQ plan-4 C05 0.020 +LCQ plan-4 C07 0.020 +LCQ plan-4 H061 0.020 +LCQ plan-4 N06 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LCQ ring-1 C12 YES +LCQ ring-1 C07 YES +LCQ ring-1 C08 YES +LCQ ring-1 C09 YES +LCQ ring-1 C10 YES +LCQ ring-1 C11 YES +LCQ ring-2 C14 YES +LCQ ring-2 C18 YES +LCQ ring-2 C03 YES +LCQ ring-2 C05 YES +LCQ ring-2 N04 YES +LCQ ring-2 N13 YES +LCQ ring-3 C14 YES +LCQ ring-3 C16 YES +LCQ ring-3 C18 YES +LCQ ring-3 N15 YES +LCQ ring-3 N17 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -LCQ InChI InChI 1.03 InChI=1S/C12H8N6/c13-6-9-10-11(15-7-14-10)18-12(17-9)16-8-4-2-1-3-5-8/h1-5,7H,(H2,14,15,16,17,18) -LCQ InChIKey InChI 1.03 CVPBLNRTHSCHMF-UHFFFAOYSA-N -LCQ SMILES_CANONICAL CACTVS 3.385 N#Cc1nc(Nc2ccccc2)nc3[nH]cnc13 -LCQ SMILES CACTVS 3.385 N#Cc1nc(Nc2ccccc2)nc3[nH]cnc13 -LCQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1ccc(cc1)Nc2nc(c3c(n2)[nH]cn3)C#N -LCQ SMILES "OpenEye OEToolkits" 2.0.7 c1ccc(cc1)Nc2nc(c3c(n2)[nH]cn3)C#N +LCQ InChI InChI 1.03 "InChI=1S/C12H8N6/c13-6-9-10-11(15-7-14-10)18-12(17-9)16-8-4-2-1-3-5-8/h1-5,7H,(H2,14,15,16,17,18)" +LCQ InChIKey InChI 1.03 CVPBLNRTHSCHMF-UHFFFAOYSA-N +LCQ SMILES_CANONICAL CACTVS 3.385 "N#Cc1nc(Nc2ccccc2)nc3[nH]cnc13" +LCQ SMILES CACTVS 3.385 "N#Cc1nc(Nc2ccccc2)nc3[nH]cnc13" +LCQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Nc2nc(c3c(n2)[nH]cn3)C#N" +LCQ SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Nc2nc(c3c(n2)[nH]cn3)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -LCQ acedrg 243 "dictionary generator" -LCQ acedrg_database 11 "data source" -LCQ rdkit 2017.03.2 "Chemoinformatics tool" -LCQ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LCQ acedrg 326 "dictionary generator" +LCQ acedrg_database 12 "data source" +LCQ rdkit 2023.03.3 "Chemoinformatics tool" +LCQ servalcat 0.4.120 'optimization tool' diff --git a/l/LG7.cif b/l/LG7.cif index d2c8fe016..302c39562 100644 --- a/l/LG7.cif +++ b/l/LG7.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,104 +7,147 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -LG7 LG7 4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE NON-POLYMER 36 23 . -# +LG7 LG7 "4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE" NON-POLYMER 36 23 . + data_comp_LG7 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LG7 C13 C CR16 0 27.605 4.287 3.749 -LG7 C18 C CR16 0 22.683 4.385 4.922 -LG7 C17 C CR16 0 23.572 5.347 4.540 -LG7 C16 C CR66 0 24.926 5.028 4.268 -LG7 C15 C CR6 0 25.910 6.003 3.861 -LG7 C19 C CR16 0 23.092 3.046 5.056 -LG7 C20 C CR16 0 24.389 2.686 4.806 -LG7 C21 C CR66 0 25.346 3.653 4.406 -LG7 C22 C CSP 0 25.540 7.387 3.709 -LG7 C12 C CR6 0 26.718 3.331 4.132 -LG7 O1 O OH1 0 30.501 0.624 3.696 -LG7 C2 C CH1 0 29.797 -0.387 4.403 -LG7 C3 C CH2 0 29.470 -1.617 3.551 -LG7 C4 C CH2 0 28.097 -1.287 2.932 -LG7 N5 N NT 0 27.596 -0.150 3.703 -LG7 C6 C CH1 0 28.406 0.077 4.894 -LG7 C7 C CR5 0 28.160 1.551 5.154 -LG7 O8 O O 0 28.701 2.251 5.975 -LG7 N9 N NT 0 27.169 1.968 4.258 -LG7 C10 C CR5 0 27.151 1.052 3.211 -LG7 O11 O O 0 26.896 1.301 2.041 -LG7 C14 C CR16 0 27.212 5.612 3.614 -LG7 N23 N NSP 0 25.246 8.489 3.557 -LG7 H13 H H 0 28.500 4.047 3.575 -LG7 H18 H H 0 21.785 4.619 5.098 -LG7 H17 H H 0 23.274 6.240 4.457 -LG7 H19 H H 0 22.467 2.390 5.322 -LG7 H20 H H 0 24.642 1.783 4.901 -LG7 HO1 H H 0 30.074 0.818 2.988 -LG7 H2 H H 0 30.363 -0.637 5.173 -LG7 H31 H H 0 30.147 -1.756 2.851 -LG7 H32 H H 0 29.421 -2.430 4.102 -LG7 H41 H H 0 27.491 -2.052 3.008 -LG7 H42 H H 0 28.193 -1.051 1.986 -LG7 H6 H H 0 28.082 -0.483 5.645 -LG7 H14 H H 0 27.846 6.260 3.348 +LG7 C13 C13 C CR16 0 27.655 4.401 4.050 +LG7 C18 C18 C CR16 0 22.613 4.268 4.535 +LG7 C17 C17 C CR16 0 23.515 5.271 4.362 +LG7 C16 C16 C CR66 0 24.904 4.996 4.242 +LG7 C15 C15 C CR6 0 25.884 6.017 4.072 +LG7 C19 C19 C CR16 0 23.037 2.935 4.583 +LG7 C20 C20 C CR16 0 24.360 2.620 4.467 +LG7 C21 C21 C CR66 0 25.345 3.630 4.294 +LG7 C22 C22 C CSP 0 25.481 7.402 4.019 +LG7 C12 C12 C CR6 0 26.766 3.365 4.149 +LG7 O1 O1 O OH1 0 30.563 0.347 3.579 +LG7 C2 C2 C CH1 0 29.796 -0.539 4.387 +LG7 C3 C3 C CH2 0 29.339 -1.819 3.684 +LG7 C4 C4 C CH2 0 27.978 -1.420 3.081 +LG7 N5 N5 N NH0 0 27.703 -0.105 3.671 +LG7 C6 C6 C CH1 0 28.473 0.095 4.893 +LG7 C7 C7 C CR5 0 28.352 1.594 5.059 +LG7 O8 O8 O O 0 29.011 2.296 5.783 +LG7 N9 N9 N NH0 0 27.277 2.008 4.238 +LG7 C10 C10 C CR5 0 26.942 0.966 3.321 +LG7 O11 O11 O O 0 26.190 1.044 2.365 +LG7 C14 C14 C CR16 0 27.220 5.710 3.974 +LG7 N23 N23 N NSP 0 25.161 8.502 3.977 +LG7 H13 H13 H H 0 28.567 4.209 3.951 +LG7 H18 H18 H H 0 21.695 4.472 4.618 +LG7 H17 H17 H H 0 23.210 6.163 4.339 +LG7 H19 H19 H H 0 22.401 2.247 4.699 +LG7 H20 H20 H H 0 24.616 1.717 4.505 +LG7 HO1 HO1 H H 0 30.954 0.905 4.074 +LG7 H2 H2 H H 0 30.386 -0.786 5.142 +LG7 H31 H31 H H 0 29.237 -2.561 4.319 +LG7 H32 H32 H H 0 29.969 -2.085 2.979 +LG7 H41 H41 H H 0 27.281 -2.067 3.326 +LG7 H42 H42 H H 0 28.029 -1.362 2.102 +LG7 H6 H6 H H 0 28.088 -0.411 5.655 +LG7 H14 H14 H H 0 27.847 6.396 3.867 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LG7 C13 C[6a](C[6a]C[6a,6a]N[5])(C[6a]C[6a]H)(H){1|C<2>,4|C<3>} +LG7 C18 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +LG7 C17 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +LG7 C16 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){1|N<3>,2|C<3>,3|H<1>} +LG7 C15 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CN){2|H<1>,3|C<3>} +LG7 C19 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +LG7 C20 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +LG7 C21 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]N[5])(C[6a]C[6a]H){1|C<2>,3|H<1>,4|C<3>} +LG7 C22 C(C[6a]C[6a,6a]C[6a])(N) +LG7 C12 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(N[5]C[5]2){1|C<4>,1|N<3>,2|H<1>,2|O<1>,3|C<3>} +LG7 O1 O(C[5]C[5,5]C[5]H)(H) +LG7 C2 C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(OH)(H){1|C<3>,1|N<3>,1|O<1>,2|H<1>} +LG7 C3 C[5](C[5]C[5,5]HO)(C[5]N[5,5]HH)(H)2{1|H<1>,2|C<3>} +LG7 C4 C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(H)2{1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|H<1>} +LG7 N5 N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]N[5]O){1|C<3>,1|O<1>,1|O<2>,3|H<1>} +LG7 C6 C[5,5](N[5,5]C[5]2)(C[5]C[5]HO)(C[5]N[5]O)(H){1|C<3>,1|O<1>,4|H<1>} +LG7 C7 C[5](C[5,5]N[5,5]C[5]H)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>} +LG7 O8 O(C[5]C[5,5]N[5]) +LG7 N9 N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,5]O)(C[5]N[5,5]O){2|C<4>,2|H<1>,3|C<3>} +LG7 C10 C[5](N[5,5]C[5,5]C[5])(N[5]C[6a]C[5])(O){1|O<1>,2|C<3>,2|C<4>,3|H<1>} +LG7 O11 O(C[5]N[5,5]N[5]) +LG7 C14 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(H){1|N<3>,2|C<3>} +LG7 N23 N(CC[6a]) +LG7 H13 H(C[6a]C[6a]2) +LG7 H18 H(C[6a]C[6a]2) +LG7 H17 H(C[6a]C[6a,6a]C[6a]) +LG7 H19 H(C[6a]C[6a]2) +LG7 H20 H(C[6a]C[6a,6a]C[6a]) +LG7 HO1 H(OC[5]) +LG7 H2 H(C[5]C[5,5]C[5]O) +LG7 H31 H(C[5]C[5]2H) +LG7 H32 H(C[5]C[5]2H) +LG7 H41 H(C[5]N[5,5]C[5]H) +LG7 H42 H(C[5]N[5,5]C[5]H) +LG7 H6 H(C[5,5]N[5,5]C[5]2) +LG7 H14 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LG7 C13 C14 DOUBLE y 1.385 0.0105 1.385 0.0105 -LG7 C13 C12 SINGLE y 1.356 0.0100 1.356 0.0100 -LG7 C18 C17 DOUBLE y 1.361 0.0108 1.361 0.0108 -LG7 C18 C19 SINGLE y 1.402 0.0131 1.402 0.0131 -LG7 C17 C16 SINGLE y 1.409 0.0119 1.409 0.0119 -LG7 C16 C15 DOUBLE y 1.437 0.0100 1.437 0.0100 -LG7 C16 C21 SINGLE y 1.437 0.0100 1.437 0.0100 -LG7 C15 C14 SINGLE y 1.378 0.0100 1.378 0.0100 -LG7 C15 C22 SINGLE n 1.440 0.0100 1.440 0.0100 -LG7 C19 C20 DOUBLE y 1.365 0.0100 1.365 0.0100 -LG7 C20 C21 SINGLE y 1.413 0.0101 1.413 0.0101 -LG7 C21 C12 DOUBLE y 1.425 0.0132 1.425 0.0132 -LG7 C22 N23 TRIPLE n 1.149 0.0200 1.149 0.0200 -LG7 C12 N9 SINGLE n 1.438 0.0100 1.438 0.0100 -LG7 O1 C2 SINGLE n 1.419 0.0112 1.419 0.0112 -LG7 C2 C3 SINGLE n 1.528 0.0125 1.528 0.0125 -LG7 C2 C6 SINGLE n 1.547 0.0100 1.547 0.0100 -LG7 C3 C4 SINGLE n 1.523 0.0195 1.523 0.0195 -LG7 C4 N5 SINGLE n 1.461 0.0100 1.461 0.0100 -LG7 N5 C10 SINGLE n 1.376 0.0200 1.376 0.0200 -LG7 N5 C6 SINGLE n 1.472 0.0164 1.472 0.0164 -LG7 C6 C7 SINGLE n 1.515 0.0129 1.515 0.0129 -LG7 C7 N9 SINGLE n 1.394 0.0146 1.394 0.0146 -LG7 C7 O8 DOUBLE n 1.206 0.0100 1.206 0.0100 -LG7 N9 C10 SINGLE n 1.390 0.0100 1.390 0.0100 -LG7 C10 O11 DOUBLE n 1.222 0.0118 1.222 0.0118 -LG7 C13 H13 SINGLE n 1.082 0.0130 0.942 0.0182 -LG7 C18 H18 SINGLE n 1.082 0.0130 0.944 0.0184 -LG7 C17 H17 SINGLE n 1.082 0.0130 0.947 0.0180 -LG7 C19 H19 SINGLE n 1.082 0.0130 0.944 0.0184 -LG7 C20 H20 SINGLE n 1.082 0.0130 0.943 0.0128 -LG7 O1 HO1 SINGLE n 0.970 0.0120 0.849 0.0200 -LG7 C2 H2 SINGLE n 1.089 0.0100 0.988 0.0200 -LG7 C3 H31 SINGLE n 1.089 0.0100 0.983 0.0200 -LG7 C3 H32 SINGLE n 1.089 0.0100 0.983 0.0200 -LG7 C4 H41 SINGLE n 1.089 0.0100 0.980 0.0121 -LG7 C4 H42 SINGLE n 1.089 0.0100 0.980 0.0121 -LG7 C6 H6 SINGLE n 1.089 0.0100 0.992 0.0154 -LG7 C14 H14 SINGLE n 1.082 0.0130 0.945 0.0100 +LG7 C13 C14 DOUBLE y 1.382 0.0104 1.382 0.0104 +LG7 C13 C12 SINGLE y 1.359 0.0155 1.359 0.0155 +LG7 C18 C17 DOUBLE y 1.361 0.0100 1.361 0.0100 +LG7 C18 C19 SINGLE y 1.402 0.0144 1.402 0.0144 +LG7 C17 C16 SINGLE y 1.418 0.0100 1.418 0.0100 +LG7 C16 C15 DOUBLE y 1.424 0.0134 1.424 0.0134 +LG7 C16 C21 SINGLE y 1.432 0.0144 1.432 0.0144 +LG7 C15 C14 SINGLE y 1.377 0.0100 1.377 0.0100 +LG7 C15 C22 SINGLE n 1.442 0.0100 1.442 0.0100 +LG7 C19 C20 DOUBLE y 1.365 0.0101 1.365 0.0101 +LG7 C20 C21 SINGLE y 1.415 0.0136 1.415 0.0136 +LG7 C21 C12 DOUBLE y 1.425 0.0174 1.425 0.0174 +LG7 C22 N23 TRIPLE n 1.147 0.0187 1.147 0.0187 +LG7 C12 N9 SINGLE n 1.439 0.0115 1.439 0.0115 +LG7 O1 C2 SINGLE n 1.420 0.0118 1.420 0.0118 +LG7 C2 C3 SINGLE n 1.525 0.0109 1.525 0.0109 +LG7 C2 C6 SINGLE n 1.547 0.0123 1.547 0.0123 +LG7 C3 C4 SINGLE n 1.529 0.0171 1.529 0.0171 +LG7 C4 N5 SINGLE n 1.468 0.0109 1.468 0.0109 +LG7 N5 C10 SINGLE n 1.361 0.0200 1.361 0.0200 +LG7 N5 C6 SINGLE n 1.470 0.0145 1.470 0.0145 +LG7 C6 C7 SINGLE n 1.512 0.0130 1.512 0.0130 +LG7 C7 N9 SINGLE n 1.387 0.0200 1.387 0.0200 +LG7 C7 O8 DOUBLE n 1.204 0.0100 1.204 0.0100 +LG7 N9 C10 SINGLE n 1.407 0.0196 1.407 0.0196 +LG7 C10 O11 DOUBLE n 1.217 0.0148 1.217 0.0148 +LG7 C13 H13 SINGLE n 1.085 0.0150 0.938 0.0150 +LG7 C18 H18 SINGLE n 1.085 0.0150 0.944 0.0200 +LG7 C17 H17 SINGLE n 1.085 0.0150 0.944 0.0132 +LG7 C19 H19 SINGLE n 1.085 0.0150 0.944 0.0200 +LG7 C20 H20 SINGLE n 1.085 0.0150 0.942 0.0145 +LG7 O1 HO1 SINGLE n 0.972 0.0180 0.839 0.0200 +LG7 C2 H2 SINGLE n 1.092 0.0100 0.989 0.0200 +LG7 C3 H31 SINGLE n 1.092 0.0100 0.982 0.0183 +LG7 C3 H32 SINGLE n 1.092 0.0100 0.982 0.0183 +LG7 C4 H41 SINGLE n 1.092 0.0100 0.982 0.0108 +LG7 C4 H42 SINGLE n 1.092 0.0100 0.982 0.0108 +LG7 C6 H6 SINGLE n 1.092 0.0100 0.990 0.0167 +LG7 C14 H14 SINGLE n 1.085 0.0150 0.936 0.0105 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -113,74 +155,75 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LG7 C14 C13 C12 120.294 1.50 -LG7 C14 C13 H13 119.896 1.50 -LG7 C12 C13 H13 119.810 1.50 -LG7 C17 C18 C19 120.198 1.50 -LG7 C17 C18 H18 119.929 1.50 -LG7 C19 C18 H18 119.873 1.50 -LG7 C18 C17 C16 121.043 1.50 -LG7 C18 C17 H17 119.596 1.50 -LG7 C16 C17 H17 119.360 1.50 -LG7 C17 C16 C15 122.266 1.85 -LG7 C17 C16 C21 119.059 1.50 -LG7 C15 C16 C21 118.676 1.50 -LG7 C16 C15 C14 120.253 1.50 -LG7 C16 C15 C22 119.083 1.50 -LG7 C14 C15 C22 120.664 1.50 -LG7 C18 C19 C20 120.198 1.50 -LG7 C18 C19 H19 119.873 1.50 -LG7 C20 C19 H19 119.929 1.50 -LG7 C19 C20 C21 120.444 1.50 -LG7 C19 C20 H20 119.720 1.50 -LG7 C21 C20 H20 119.836 1.50 -LG7 C16 C21 C20 119.059 1.50 -LG7 C16 C21 C12 118.635 1.50 -LG7 C20 C21 C12 122.307 1.50 -LG7 C15 C22 N23 177.968 1.50 -LG7 C13 C12 C21 121.470 1.50 -LG7 C13 C12 N9 119.938 1.50 -LG7 C21 C12 N9 118.592 1.70 -LG7 C2 O1 HO1 108.895 1.50 -LG7 O1 C2 C3 113.354 3.00 -LG7 O1 C2 C6 110.714 3.00 -LG7 O1 C2 H2 106.673 1.65 -LG7 C3 C2 C6 103.933 1.82 -LG7 C3 C2 H2 110.861 2.06 -LG7 C6 C2 H2 110.225 1.62 -LG7 C2 C3 C4 101.994 1.50 -LG7 C2 C3 H31 111.708 1.50 -LG7 C2 C3 H32 111.708 1.50 -LG7 C4 C3 H31 111.353 1.50 -LG7 C4 C3 H32 111.353 1.50 -LG7 H31 C3 H32 110.198 3.00 -LG7 C3 C4 N5 103.357 1.50 -LG7 C3 C4 H41 111.153 2.33 -LG7 C3 C4 H42 111.153 2.33 -LG7 N5 C4 H41 110.942 1.50 -LG7 N5 C4 H42 110.942 1.50 -LG7 H41 C4 H42 109.037 1.50 -LG7 C4 N5 C10 124.013 3.00 -LG7 C4 N5 C6 108.987 2.83 -LG7 C10 N5 C6 112.458 2.29 -LG7 C2 C6 N5 104.544 2.17 -LG7 C2 C6 C7 112.776 3.00 -LG7 C2 C6 H6 110.691 1.64 -LG7 N5 C6 C7 103.552 1.76 -LG7 N5 C6 H6 109.960 1.51 -LG7 C7 C6 H6 109.985 2.36 -LG7 C6 C7 N9 107.915 1.50 -LG7 C6 C7 O8 127.263 1.50 -LG7 N9 C7 O8 124.822 1.50 -LG7 C12 N9 C7 123.569 1.50 -LG7 C12 N9 C10 122.846 2.80 -LG7 C7 N9 C10 109.935 2.71 -LG7 N5 C10 N9 108.927 1.69 -LG7 N5 C10 O11 125.647 1.56 -LG7 N9 C10 O11 125.426 1.50 -LG7 C13 C14 C15 120.673 1.50 -LG7 C13 C14 H14 119.841 1.50 -LG7 C15 C14 H14 119.486 1.50 +LG7 C14 C13 C12 119.973 1.50 +LG7 C14 C13 H13 120.228 1.50 +LG7 C12 C13 H13 119.799 2.78 +LG7 C17 C18 C19 120.170 1.50 +LG7 C17 C18 H18 119.930 1.50 +LG7 C19 C18 H18 119.900 1.50 +LG7 C18 C17 C16 121.015 1.50 +LG7 C18 C17 H17 119.616 1.50 +LG7 C16 C17 H17 119.368 1.50 +LG7 C17 C16 C15 122.508 1.50 +LG7 C17 C16 C21 119.024 1.50 +LG7 C15 C16 C21 118.468 1.50 +LG7 C16 C15 C14 121.363 1.50 +LG7 C16 C15 C22 119.024 1.50 +LG7 C14 C15 C22 119.613 1.50 +LG7 C18 C19 C20 120.170 1.50 +LG7 C18 C19 H19 119.900 1.50 +LG7 C20 C19 H19 119.930 1.50 +LG7 C19 C20 C21 120.596 1.50 +LG7 C19 C20 H20 119.687 1.50 +LG7 C21 C20 H20 119.717 1.50 +LG7 C16 C21 C20 119.024 1.50 +LG7 C16 C21 C12 118.420 1.50 +LG7 C20 C21 C12 122.556 1.50 +LG7 C15 C22 N23 180.000 3.00 +LG7 C13 C12 C21 121.240 1.57 +LG7 C13 C12 N9 119.679 1.50 +LG7 C21 C12 N9 119.081 1.50 +LG7 C2 O1 HO1 108.750 1.50 +LG7 O1 C2 C3 115.628 1.50 +LG7 O1 C2 C6 110.823 3.00 +LG7 O1 C2 H2 105.939 1.50 +LG7 C3 C2 C6 103.864 3.00 +LG7 C3 C2 H2 109.044 1.50 +LG7 C6 C2 H2 112.719 3.00 +LG7 C2 C3 C4 101.031 1.50 +LG7 C2 C3 H31 111.708 1.50 +LG7 C2 C3 H32 111.708 1.50 +LG7 C4 C3 H31 111.214 1.50 +LG7 C4 C3 H32 111.214 1.50 +LG7 H31 C3 H32 109.444 1.50 +LG7 C3 C4 N5 103.430 1.50 +LG7 C3 C4 H41 110.976 3.00 +LG7 C3 C4 H42 110.976 3.00 +LG7 N5 C4 H41 110.979 1.50 +LG7 N5 C4 H42 110.979 1.50 +LG7 H41 C4 H42 108.941 1.50 +LG7 C4 N5 C10 130.501 3.00 +LG7 C4 N5 C6 114.574 3.00 +LG7 C10 N5 C6 114.924 1.50 +LG7 C2 C6 N5 102.733 3.00 +LG7 C2 C6 C7 112.617 3.00 +LG7 C2 C6 H6 107.153 3.00 +LG7 N5 C6 C7 102.882 1.66 +LG7 N5 C6 H6 110.739 1.50 +LG7 C7 C6 H6 109.747 3.00 +LG7 C6 C7 N9 107.804 1.50 +LG7 C6 C7 O8 127.137 1.53 +LG7 N9 C7 O8 125.059 1.50 +LG7 C12 N9 C7 123.602 1.74 +LG7 C12 N9 C10 124.377 3.00 +LG7 C7 N9 C10 112.021 1.50 +LG7 N5 C10 N9 107.500 3.00 +LG7 N5 C10 O11 126.130 2.01 +LG7 N9 C10 O11 126.370 1.50 +LG7 C13 C14 C15 120.536 1.50 +LG7 C13 C14 H14 119.606 1.50 +LG7 C15 C14 H14 119.858 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -191,29 +234,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LG7 const_sp2_sp2_1 C12 C13 C14 C15 0.000 5.0 2 -LG7 const_37 C21 C12 C13 C14 0.000 10.0 2 -LG7 sp3_sp3_19 C3 C2 O1 HO1 180.000 10.0 3 -LG7 sp3_sp3_4 O1 C2 C3 C4 -60.000 10.0 3 -LG7 sp3_sp3_25 O1 C2 C6 N5 60.000 10.0 3 -LG7 sp3_sp3_10 C2 C3 C4 N5 -60.000 10.0 3 -LG7 sp2_sp3_10 C10 N5 C4 C3 180.000 10.0 6 -LG7 sp2_sp3_13 C4 N5 C6 C2 0.000 10.0 6 -LG7 sp2_sp2_4 O11 C10 N5 C4 0.000 5.0 2 -LG7 sp2_sp3_5 O8 C7 C6 C2 -60.000 10.0 6 -LG7 sp2_sp2_12 O8 C7 N9 C12 0.000 5.0 2 -LG7 sp2_sp2_8 O11 C10 N9 C12 0.000 5.0 2 -LG7 const_21 C16 C17 C18 C19 0.000 10.0 2 -LG7 const_41 C17 C18 C19 C20 0.000 10.0 2 -LG7 const_27 C15 C16 C17 C18 180.000 10.0 2 -LG7 const_12 C22 C15 C16 C17 0.000 10.0 2 -LG7 const_13 C17 C16 C21 C20 0.000 10.0 2 -LG7 const_sp2_sp2_6 C13 C14 C15 C22 180.000 5.0 2 -LG7 other_tor_1 N23 C22 C15 C16 90.000 10.0 1 -LG7 const_33 C18 C19 C20 C21 0.000 10.0 2 -LG7 const_29 C19 C20 C21 C16 0.000 10.0 2 -LG7 const_17 C13 C12 C21 C16 0.000 10.0 2 -LG7 sp2_sp2_13 C13 C12 N9 C7 180.000 5.0 2 +LG7 const_0 C12 C13 C14 C15 0.000 0.0 1 +LG7 const_1 C21 C12 C13 C14 0.000 0.0 1 +LG7 sp3_sp3_1 C3 C2 O1 HO1 180.000 10.0 3 +LG7 sp3_sp3_2 O1 C2 C3 C4 -60.000 10.0 3 +LG7 sp3_sp3_3 O1 C2 C6 N5 60.000 10.0 3 +LG7 sp3_sp3_4 C2 C3 C4 N5 -60.000 10.0 3 +LG7 sp2_sp3_1 C10 N5 C4 C3 180.000 20.0 6 +LG7 sp2_sp3_2 C4 N5 C6 C2 0.000 20.0 6 +LG7 sp2_sp2_1 O11 C10 N5 C4 0.000 5.0 1 +LG7 sp2_sp3_3 O8 C7 C6 C2 -60.000 20.0 6 +LG7 sp2_sp2_2 O8 C7 N9 C12 0.000 5.0 1 +LG7 sp2_sp2_3 O11 C10 N9 C12 0.000 5.0 1 +LG7 const_2 C16 C17 C18 C19 0.000 0.0 1 +LG7 const_3 C17 C18 C19 C20 0.000 0.0 1 +LG7 const_4 C15 C16 C17 C18 180.000 0.0 1 +LG7 const_5 C22 C15 C16 C17 0.000 0.0 1 +LG7 const_6 C17 C16 C21 C20 0.000 0.0 1 +LG7 const_7 C13 C14 C15 C22 180.000 0.0 1 +LG7 const_8 C18 C19 C20 C21 0.000 0.0 1 +LG7 const_9 C19 C20 C21 C16 0.000 0.0 1 +LG7 const_10 C13 C12 C21 C16 0.000 0.0 1 +LG7 sp2_sp2_4 C13 C12 N9 C7 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -222,58 +265,103 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -LG7 chir_1 C2 O1 C6 C3 negative -LG7 chir_2 C6 N5 C7 C2 positive +LG7 chir_1 C2 O1 C6 C3 negative +LG7 chir_2 C6 N5 C7 C2 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -LG7 plan-1 C12 0.020 -LG7 plan-1 C13 0.020 -LG7 plan-1 C14 0.020 -LG7 plan-1 C15 0.020 -LG7 plan-1 C16 0.020 -LG7 plan-1 C17 0.020 -LG7 plan-1 C18 0.020 -LG7 plan-1 C19 0.020 -LG7 plan-1 C20 0.020 -LG7 plan-1 C21 0.020 -LG7 plan-1 C22 0.020 -LG7 plan-1 H13 0.020 -LG7 plan-1 H14 0.020 -LG7 plan-1 H17 0.020 -LG7 plan-1 H18 0.020 -LG7 plan-1 H19 0.020 -LG7 plan-1 H20 0.020 -LG7 plan-1 N9 0.020 -LG7 plan-2 C6 0.020 -LG7 plan-2 C7 0.020 -LG7 plan-2 N9 0.020 -LG7 plan-2 O8 0.020 -LG7 plan-3 C10 0.020 -LG7 plan-3 N5 0.020 -LG7 plan-3 N9 0.020 -LG7 plan-3 O11 0.020 +LG7 plan-1 C12 0.020 +LG7 plan-1 C13 0.020 +LG7 plan-1 C14 0.020 +LG7 plan-1 C15 0.020 +LG7 plan-1 C16 0.020 +LG7 plan-1 C17 0.020 +LG7 plan-1 C20 0.020 +LG7 plan-1 C21 0.020 +LG7 plan-1 C22 0.020 +LG7 plan-1 H13 0.020 +LG7 plan-1 H14 0.020 +LG7 plan-1 N9 0.020 +LG7 plan-2 C12 0.020 +LG7 plan-2 C15 0.020 +LG7 plan-2 C16 0.020 +LG7 plan-2 C17 0.020 +LG7 plan-2 C18 0.020 +LG7 plan-2 C19 0.020 +LG7 plan-2 C20 0.020 +LG7 plan-2 C21 0.020 +LG7 plan-2 H17 0.020 +LG7 plan-2 H18 0.020 +LG7 plan-2 H19 0.020 +LG7 plan-2 H20 0.020 +LG7 plan-3 C10 0.020 +LG7 plan-3 C4 0.020 +LG7 plan-3 C6 0.020 +LG7 plan-3 N5 0.020 +LG7 plan-4 C6 0.020 +LG7 plan-4 C7 0.020 +LG7 plan-4 N9 0.020 +LG7 plan-4 O8 0.020 +LG7 plan-5 C10 0.020 +LG7 plan-5 C12 0.020 +LG7 plan-5 C7 0.020 +LG7 plan-5 N9 0.020 +LG7 plan-6 C10 0.020 +LG7 plan-6 N5 0.020 +LG7 plan-6 N9 0.020 +LG7 plan-6 O11 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LG7 ring-1 C13 YES +LG7 ring-1 C16 YES +LG7 ring-1 C15 YES +LG7 ring-1 C21 YES +LG7 ring-1 C12 YES +LG7 ring-1 C14 YES +LG7 ring-2 C2 NO +LG7 ring-2 C3 NO +LG7 ring-2 C4 NO +LG7 ring-2 N5 NO +LG7 ring-2 C6 NO +LG7 ring-3 N5 NO +LG7 ring-3 C6 NO +LG7 ring-3 C7 NO +LG7 ring-3 N9 NO +LG7 ring-3 C10 NO +LG7 ring-4 C18 YES +LG7 ring-4 C17 YES +LG7 ring-4 C16 YES +LG7 ring-4 C19 YES +LG7 ring-4 C20 YES +LG7 ring-4 C21 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -LG7 SMILES ACDLabs 10.04 N#Cc1c4c(c(cc1)N2C(=O)C3N(C2=O)CCC3O)cccc4 -LG7 SMILES_CANONICAL CACTVS 3.341 O[C@@H]1CCN2[C@@H]1C(=O)N(C2=O)c3ccc(C#N)c4ccccc34 -LG7 SMILES CACTVS 3.341 O[CH]1CCN2[CH]1C(=O)N(C2=O)c3ccc(C#N)c4ccccc34 -LG7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(ccc2N3C(=O)[C@@H]4[C@@H](CCN4C3=O)O)C#N -LG7 SMILES "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(ccc2N3C(=O)C4C(CCN4C3=O)O)C#N -LG7 InChI InChI 1.03 InChI=1S/C17H13N3O3/c18-9-10-5-6-13(12-4-2-1-3-11(10)12)20-16(22)15-14(21)7-8-19(15)17(20)23/h1-6,14-15,21H,7-8H2/t14-,15+/m1/s1 -LG7 InChIKey InChI 1.03 NHBIWLQQJPSMNP-CABCVRRESA-N +LG7 SMILES ACDLabs 10.04 "N#Cc1c4c(c(cc1)N2C(=O)C3N(C2=O)CCC3O)cccc4" +LG7 SMILES_CANONICAL CACTVS 3.341 "O[C@@H]1CCN2[C@@H]1C(=O)N(C2=O)c3ccc(C#N)c4ccccc34" +LG7 SMILES CACTVS 3.341 "O[CH]1CCN2[CH]1C(=O)N(C2=O)c3ccc(C#N)c4ccccc34" +LG7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(ccc2N3C(=O)[C@@H]4[C@@H](CCN4C3=O)O)C#N" +LG7 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(ccc2N3C(=O)C4C(CCN4C3=O)O)C#N" +LG7 InChI InChI 1.03 "InChI=1S/C17H13N3O3/c18-9-10-5-6-13(12-4-2-1-3-11(10)12)20-16(22)15-14(21)7-8-19(15)17(20)23/h1-6,14-15,21H,7-8H2/t14-,15+/m1/s1" +LG7 InChIKey InChI 1.03 NHBIWLQQJPSMNP-CABCVRRESA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -LG7 acedrg 243 "dictionary generator" -LG7 acedrg_database 11 "data source" -LG7 rdkit 2017.03.2 "Chemoinformatics tool" -LG7 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LG7 acedrg 326 "dictionary generator" +LG7 acedrg_database 12 "data source" +LG7 rdkit 2023.03.3 "Chemoinformatics tool" +LG7 servalcat 0.4.120 'optimization tool' diff --git a/l/LGB.cif b/l/LGB.cif index a1457b233..66f77f252 100644 --- a/l/LGB.cif +++ b/l/LGB.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,105 +7,149 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -LGB LGB "2-chloro-4-{[(1R,3Z,7S,7aS)-7-hydroxy-1-(trifluoromethyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino}-3-methylbenzonitrile" NON-POLYMER 37 24 . -# +LGB LGB "2-chloro-4-{[(1R,3Z,7S,7aS)-7-hydroxy-1-(trifluoromethyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino}-3-methylbenzonitrile" NON-POLYMER 37 24 . + data_comp_LGB -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LGB C1 C CH2 0 55.298 -1.113 3.199 -LGB N2 N NT 0 55.731 -0.114 4.173 -LGB C3 C CH1 0 57.120 -0.310 4.591 -LGB C4 C CH1 0 57.688 -1.041 3.373 -LGB C5 C CH2 0 56.546 -1.977 2.979 -LGB C6 C CR5 0 55.386 1.203 4.247 -LGB O7 O O2 0 56.278 1.852 5.026 -LGB C8 C CH1 0 57.544 1.131 4.915 -LGB N9 N N 0 54.435 1.746 3.598 -LGB C10 C CR6 0 54.068 3.114 3.683 -LGB C11 C CR6 0 52.814 3.480 4.210 -LGB C12 C CR6 0 52.482 4.840 4.273 -LGB C13 C CR6 0 53.384 5.816 3.812 -LGB C14 C CR16 0 54.617 5.431 3.289 -LGB C15 C CR16 0 54.950 4.094 3.223 -LGB C16 C CH3 0 51.874 2.399 4.695 -LGB CL17 CL CL 0 50.951 5.358 4.920 -LGB O18 O OH1 0 58.903 -1.714 3.684 -LGB C19 C CSP 0 53.053 7.223 3.871 -LGB N20 N NSP 0 52.799 8.340 3.963 -LGB C21 C CT 0 58.317 1.317 6.192 -LGB F22 F F 0 59.402 0.538 6.230 -LGB F23 F F 0 57.582 1.017 7.267 -LGB F24 F F 0 58.734 2.577 6.340 -LGB H1 H H 0 54.557 -1.647 3.552 -LGB H1A H H 0 55.014 -0.686 2.363 -LGB H3 H H 0 57.160 -0.894 5.390 -LGB H4 H H 0 57.890 -0.402 2.653 -LGB H5 H H 0 56.621 -2.257 2.040 -LGB H5A H H 0 56.526 -2.778 3.548 -LGB H8 H H 0 58.063 1.511 4.165 -LGB H14 H H 0 55.224 6.080 2.979 -LGB H15 H H 0 55.783 3.833 2.872 -LGB H16 H H 0 51.040 2.783 5.002 -LGB H16A H H 0 52.290 1.915 5.427 -LGB H16B H H 0 51.690 1.782 3.969 -LGB HO18 H H 0 59.132 -2.190 3.020 +LGB C1 C1 C CH2 0 -1.289 -2.462 -0.766 +LGB N2 N2 N NH0 0 -1.302 -1.054 -0.355 +LGB C3 C3 C CH1 0 -2.675 -0.582 -0.201 +LGB C4 C4 C CH1 0 -3.311 -1.841 0.405 +LGB C5 C5 C CH2 0 -2.702 -2.981 -0.416 +LGB C6 C6 C CR5 0 -0.413 -0.073 -0.076 +LGB O7 O7 O O 0 -1.035 0.980 0.506 +LGB C8 C8 C CH1 0 -2.465 0.704 0.619 +LGB N9 N9 N N20 0 0.857 -0.193 -0.269 +LGB C10 C10 C CR6 0 1.955 0.713 -0.161 +LGB C11 C11 C CR6 0 3.251 0.179 -0.231 +LGB C12 C12 C CR6 0 4.345 1.040 -0.110 +LGB C13 C13 C CR6 0 4.162 2.409 0.075 +LGB C14 C14 C CR16 0 2.875 2.921 0.145 +LGB C15 C15 C CR16 0 1.790 2.083 0.037 +LGB C16 C16 C CH3 0 3.448 -1.301 -0.427 +LGB CL17 CL17 CL CL 0 5.972 0.430 -0.191 +LGB O18 O18 O OH1 0 -4.733 -1.756 0.398 +LGB C19 C19 C CSP 0 5.298 3.294 0.195 +LGB N20 N20 N NSP 0 6.194 3.997 0.290 +LGB C21 C21 C CT 0 -3.202 1.945 0.174 +LGB F22 F22 F F 0 -2.907 2.985 0.959 +LGB F23 F23 F F 0 -4.530 1.798 0.218 +LGB F24 F24 F F 0 -2.895 2.311 -1.075 +LGB H1 H1 H H 0 -1.117 -2.544 -1.730 +LGB H1A H1A H H 0 -0.602 -2.964 -0.277 +LGB H3 H3 H H 0 -3.077 -0.378 -1.084 +LGB H4 H4 H H 0 -3.048 -1.947 1.350 +LGB H5 H5 H H 0 -2.649 -3.809 0.109 +LGB H5A H5A H H 0 -3.224 -3.152 -1.231 +LGB H8 H8 H H 0 -2.675 0.536 1.562 +LGB H14 H14 H H 0 2.741 3.835 0.269 +LGB H15 H15 H H 0 0.917 2.448 0.079 +LGB H16 H16 H H 0 4.288 -1.482 -0.878 +LGB H16A H16A H H 0 2.735 -1.678 -0.968 +LGB H16B H16B H H 0 3.454 -1.742 0.439 +LGB HO18 HO18 H H 0 -5.049 -2.407 0.826 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LGB C1 C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(H)2{1|C<4>,1|N<2>,2|H<1>,2|O<2>} +LGB N2 N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]O[5]N){1|C<4>,1|O<2>,4|H<1>} +LGB C3 C[5,5](N[5,5]C[5]2)(C[5]C[5]HO)(C[5]O[5]CH)(H){1|N<2>,4|H<1>} +LGB C4 C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(OH)(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>} +LGB C5 C[5](C[5]C[5,5]HO)(C[5]N[5,5]HH)(H)2{1|C<3>,1|C<4>,1|H<1>} +LGB C6 C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(NC[6a]){3|C<4>,4|H<1>} +LGB O7 O[5](C[5]C[5,5]CH)(C[5]N[5,5]N){1|H<1>,2|C<4>} +LGB C8 C[5](C[5,5]N[5,5]C[5]H)(O[5]C[5])(CF3)(H){1|H<1>,1|N<2>,1|O<2>,2|C<4>} +LGB N9 N(C[5]N[5,5]O[5])(C[6a]C[6a]2) +LGB C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[5]){1|Cl<1>,1|C<3>,1|H<1>} +LGB C11 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]N)(CH3){1|C<2>,1|C<3>,1|H<1>} +LGB C12 C[6a](C[6a]C[6a]C)2(Cl){1|C<3>,1|H<1>,1|N<2>} +LGB C13 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CN){1|C<3>,1|C<4>,1|H<1>} +LGB C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|N<2>} +LGB C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|C<4>} +LGB C16 C(C[6a]C[6a]2)(H)3 +LGB CL17 Cl(C[6a]C[6a]2) +LGB O18 O(C[5]C[5,5]C[5]H)(H) +LGB C19 C(C[6a]C[6a]2)(N) +LGB N20 N(CC[6a]) +LGB C21 C(C[5]C[5,5]O[5]H)(F)3 +LGB F22 F(CC[5]FF) +LGB F23 F(CC[5]FF) +LGB F24 F(CC[5]FF) +LGB H1 H(C[5]N[5,5]C[5]H) +LGB H1A H(C[5]N[5,5]C[5]H) +LGB H3 H(C[5,5]N[5,5]C[5]2) +LGB H4 H(C[5]C[5,5]C[5]O) +LGB H5 H(C[5]C[5]2H) +LGB H5A H(C[5]C[5]2H) +LGB H8 H(C[5]C[5,5]O[5]C) +LGB H14 H(C[6a]C[6a]2) +LGB H15 H(C[6a]C[6a]2) +LGB H16 H(CC[6a]HH) +LGB H16A H(CC[6a]HH) +LGB H16B H(CC[6a]HH) +LGB HO18 H(OC[5]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LGB C1 C5 SINGLE n 1.523 0.0195 1.523 0.0195 -LGB C1 N2 SINGLE n 1.461 0.0100 1.461 0.0100 -LGB N2 C6 SINGLE n 1.363 0.0200 1.363 0.0200 -LGB N2 C3 SINGLE n 1.468 0.0100 1.468 0.0100 -LGB C3 C4 SINGLE n 1.531 0.0100 1.531 0.0100 -LGB C3 C8 SINGLE n 1.535 0.0113 1.535 0.0113 -LGB C4 C5 SINGLE n 1.525 0.0100 1.525 0.0100 -LGB C4 O18 SINGLE n 1.423 0.0100 1.423 0.0100 -LGB C6 N9 DOUBLE n 1.270 0.0102 1.270 0.0102 -LGB C6 O7 SINGLE n 1.347 0.0123 1.347 0.0123 -LGB O7 C8 SINGLE n 1.459 0.0100 1.459 0.0100 -LGB C8 C21 SINGLE n 1.500 0.0200 1.500 0.0200 -LGB N9 C10 SINGLE n 1.415 0.0116 1.415 0.0116 -LGB C10 C15 SINGLE y 1.392 0.0100 1.392 0.0100 -LGB C10 C11 DOUBLE y 1.400 0.0100 1.400 0.0100 -LGB C11 C12 SINGLE y 1.392 0.0100 1.392 0.0100 -LGB C11 C16 SINGLE n 1.508 0.0100 1.508 0.0100 -LGB C12 C13 DOUBLE y 1.397 0.0142 1.397 0.0142 -LGB C12 CL17 SINGLE n 1.738 0.0100 1.738 0.0100 -LGB C13 C14 SINGLE y 1.392 0.0100 1.392 0.0100 -LGB C13 C19 SINGLE n 1.446 0.0100 1.446 0.0100 -LGB C14 C15 DOUBLE y 1.378 0.0100 1.378 0.0100 -LGB C19 N20 TRIPLE n 1.149 0.0200 1.149 0.0200 -LGB C21 F22 SINGLE n 1.336 0.0101 1.336 0.0101 -LGB C21 F24 SINGLE n 1.336 0.0101 1.336 0.0101 -LGB C21 F23 SINGLE n 1.336 0.0101 1.336 0.0101 -LGB C1 H1 SINGLE n 1.089 0.0100 0.980 0.0121 -LGB C1 H1A SINGLE n 1.089 0.0100 0.980 0.0121 -LGB C3 H3 SINGLE n 1.089 0.0100 0.990 0.0104 -LGB C4 H4 SINGLE n 1.089 0.0100 0.984 0.0124 -LGB C5 H5 SINGLE n 1.089 0.0100 0.983 0.0200 -LGB C5 H5A SINGLE n 1.089 0.0100 0.983 0.0200 -LGB C8 H8 SINGLE n 1.089 0.0100 0.988 0.0200 -LGB C14 H14 SINGLE n 1.082 0.0130 0.941 0.0168 -LGB C15 H15 SINGLE n 1.082 0.0130 0.941 0.0200 -LGB C16 H16 SINGLE n 1.089 0.0100 0.971 0.0135 -LGB C16 H16A SINGLE n 1.089 0.0100 0.971 0.0135 -LGB C16 H16B SINGLE n 1.089 0.0100 0.971 0.0135 -LGB O18 HO18 SINGLE n 0.970 0.0120 0.849 0.0200 +LGB C1 C5 SINGLE n 1.529 0.0171 1.529 0.0171 +LGB C1 N2 SINGLE n 1.467 0.0109 1.467 0.0109 +LGB N2 C6 SINGLE n 1.354 0.0200 1.354 0.0200 +LGB N2 C3 SINGLE n 1.465 0.0100 1.465 0.0100 +LGB C3 C4 SINGLE n 1.535 0.0103 1.535 0.0103 +LGB C3 C8 SINGLE n 1.533 0.0106 1.533 0.0106 +LGB C4 C5 SINGLE n 1.524 0.0104 1.524 0.0104 +LGB C4 O18 SINGLE n 1.424 0.0100 1.424 0.0100 +LGB C6 N9 DOUBLE n 1.274 0.0172 1.274 0.0172 +LGB C6 O7 SINGLE n 1.353 0.0200 1.353 0.0200 +LGB O7 C8 SINGLE n 1.458 0.0125 1.458 0.0125 +LGB C8 C21 SINGLE n 1.505 0.0139 1.505 0.0139 +LGB N9 C10 SINGLE n 1.416 0.0130 1.416 0.0130 +LGB C10 C15 SINGLE y 1.390 0.0100 1.390 0.0100 +LGB C10 C11 DOUBLE y 1.397 0.0100 1.397 0.0100 +LGB C11 C12 SINGLE y 1.392 0.0109 1.392 0.0109 +LGB C11 C16 SINGLE n 1.502 0.0100 1.502 0.0100 +LGB C12 C13 DOUBLE y 1.395 0.0111 1.395 0.0111 +LGB C12 CL17 SINGLE n 1.737 0.0131 1.737 0.0131 +LGB C13 C14 SINGLE y 1.391 0.0111 1.391 0.0111 +LGB C13 C19 SINGLE n 1.445 0.0100 1.445 0.0100 +LGB C14 C15 DOUBLE y 1.378 0.0104 1.378 0.0104 +LGB C19 N20 TRIPLE n 1.143 0.0104 1.143 0.0104 +LGB C21 F22 SINGLE n 1.337 0.0100 1.337 0.0100 +LGB C21 F24 SINGLE n 1.337 0.0100 1.337 0.0100 +LGB C21 F23 SINGLE n 1.337 0.0100 1.337 0.0100 +LGB C1 H1 SINGLE n 1.092 0.0100 0.982 0.0108 +LGB C1 H1A SINGLE n 1.092 0.0100 0.982 0.0108 +LGB C3 H3 SINGLE n 1.092 0.0100 0.989 0.0142 +LGB C4 H4 SINGLE n 1.092 0.0100 0.985 0.0200 +LGB C5 H5 SINGLE n 1.092 0.0100 0.982 0.0183 +LGB C5 H5A SINGLE n 1.092 0.0100 0.982 0.0183 +LGB C8 H8 SINGLE n 1.092 0.0100 0.980 0.0200 +LGB C14 H14 SINGLE n 1.085 0.0150 0.932 0.0100 +LGB C15 H15 SINGLE n 1.085 0.0150 0.951 0.0161 +LGB C16 H16 SINGLE n 1.092 0.0100 0.972 0.0144 +LGB C16 H16A SINGLE n 1.092 0.0100 0.972 0.0144 +LGB C16 H16B SINGLE n 1.092 0.0100 0.972 0.0144 +LGB O18 HO18 SINGLE n 0.972 0.0180 0.839 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -114,76 +157,77 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LGB C5 C1 N2 103.357 1.50 -LGB C5 C1 H1 111.153 2.33 -LGB C5 C1 H1A 111.153 2.33 -LGB N2 C1 H1 110.942 1.50 -LGB N2 C1 H1A 110.942 1.50 -LGB H1 C1 H1A 109.037 1.50 -LGB C1 N2 C6 124.400 3.00 -LGB C1 N2 C3 112.181 1.81 -LGB C6 N2 C3 112.458 2.29 -LGB N2 C3 C4 101.987 1.50 -LGB N2 C3 C8 104.544 2.17 -LGB N2 C3 H3 109.995 1.50 -LGB C4 C3 C8 116.412 3.00 -LGB C4 C3 H3 109.696 1.50 -LGB C8 C3 H3 110.691 1.64 -LGB C3 C4 C5 102.877 1.50 -LGB C3 C4 O18 111.411 2.26 -LGB C3 C4 H4 110.198 1.50 -LGB C5 C4 O18 113.354 3.00 -LGB C5 C4 H4 110.861 2.06 -LGB O18 C4 H4 106.673 1.65 -LGB C1 C5 C4 101.994 1.50 -LGB C1 C5 H5 111.353 1.50 -LGB C1 C5 H5A 111.353 1.50 -LGB C4 C5 H5 111.708 1.50 -LGB C4 C5 H5A 111.708 1.50 -LGB H5 C5 H5A 110.198 3.00 -LGB N2 C6 N9 125.981 3.00 -LGB N2 C6 O7 110.707 1.50 -LGB N9 C6 O7 123.312 3.00 -LGB C6 O7 C8 108.743 2.23 -LGB C3 C8 O7 105.050 1.51 -LGB C3 C8 C21 113.984 2.76 -LGB C3 C8 H8 110.225 1.62 -LGB O7 C8 C21 108.358 1.53 -LGB O7 C8 H8 108.895 1.64 -LGB C21 C8 H8 109.150 1.50 -LGB C6 N9 C10 120.534 2.70 -LGB N9 C10 C15 120.609 2.11 -LGB N9 C10 C11 119.653 1.50 -LGB C15 C10 C11 119.738 1.50 -LGB C10 C11 C12 118.863 1.50 -LGB C10 C11 C16 120.138 1.50 -LGB C12 C11 C16 120.999 1.70 -LGB C11 C12 C13 120.679 1.50 -LGB C11 C12 CL17 119.902 1.50 -LGB C13 C12 CL17 119.418 1.50 -LGB C12 C13 C14 120.109 1.50 -LGB C12 C13 C19 120.501 1.50 -LGB C14 C13 C19 119.390 1.50 -LGB C13 C14 C15 120.062 1.50 -LGB C13 C14 H14 120.220 1.50 -LGB C15 C14 H14 119.718 1.50 -LGB C10 C15 C14 120.549 1.50 -LGB C10 C15 H15 119.358 1.50 -LGB C14 C15 H15 120.093 1.50 -LGB C11 C16 H16 109.594 1.50 -LGB C11 C16 H16A 109.594 1.50 -LGB C11 C16 H16B 109.594 1.50 -LGB H16 C16 H16A 109.348 1.50 -LGB H16 C16 H16B 109.348 1.50 -LGB H16A C16 H16B 109.348 1.50 -LGB C4 O18 HO18 108.895 1.50 -LGB C13 C19 N20 177.968 1.50 -LGB C8 C21 F22 111.433 1.79 -LGB C8 C21 F24 111.433 1.79 -LGB C8 C21 F23 111.433 1.79 -LGB F22 C21 F24 106.872 1.50 -LGB F22 C21 F23 106.872 1.50 -LGB F24 C21 F23 106.872 1.50 +LGB C5 C1 N2 103.430 1.50 +LGB C5 C1 H1 110.976 3.00 +LGB C5 C1 H1A 110.976 3.00 +LGB N2 C1 H1 110.979 1.50 +LGB N2 C1 H1A 110.979 1.50 +LGB H1 C1 H1A 108.941 1.50 +LGB C1 N2 C6 131.630 3.00 +LGB C1 N2 C3 114.075 3.00 +LGB C6 N2 C3 114.294 3.00 +LGB N2 C3 C4 101.996 1.50 +LGB N2 C3 C8 102.733 3.00 +LGB N2 C3 H3 110.007 1.50 +LGB C4 C3 C8 116.206 3.00 +LGB C4 C3 H3 109.625 1.50 +LGB C8 C3 H3 110.129 1.50 +LGB C3 C4 C5 102.994 1.50 +LGB C3 C4 O18 111.392 3.00 +LGB C3 C4 H4 110.560 1.50 +LGB C5 C4 O18 115.628 1.50 +LGB C5 C4 H4 109.044 1.50 +LGB O18 C4 H4 105.939 1.50 +LGB C1 C5 C4 101.031 1.50 +LGB C1 C5 H5 111.214 1.50 +LGB C1 C5 H5A 111.214 1.50 +LGB C4 C5 H5 111.708 1.50 +LGB C4 C5 H5A 111.708 1.50 +LGB H5 C5 H5A 109.444 1.50 +LGB N2 C6 N9 123.040 3.00 +LGB N2 C6 O7 112.737 1.50 +LGB N9 C6 O7 124.224 3.00 +LGB C6 O7 C8 108.731 3.00 +LGB C3 C8 O7 105.035 2.43 +LGB C3 C8 C21 114.165 3.00 +LGB C3 C8 H8 108.435 3.00 +LGB O7 C8 C21 108.288 1.72 +LGB O7 C8 H8 108.739 2.00 +LGB C21 C8 H8 109.051 2.76 +LGB C6 N9 C10 120.460 3.00 +LGB N9 C10 C15 120.532 3.00 +LGB N9 C10 C11 119.468 2.22 +LGB C15 C10 C11 120.000 1.50 +LGB C10 C11 C12 118.978 1.53 +LGB C10 C11 C16 120.099 1.50 +LGB C12 C11 C16 120.923 1.94 +LGB C11 C12 C13 120.765 1.50 +LGB C11 C12 CL17 119.913 1.50 +LGB C13 C12 CL17 119.322 1.50 +LGB C12 C13 C14 119.469 1.50 +LGB C12 C13 C19 120.498 1.50 +LGB C14 C13 C19 120.033 1.50 +LGB C13 C14 C15 120.252 1.50 +LGB C13 C14 H14 120.156 1.50 +LGB C15 C14 H14 119.592 1.50 +LGB C10 C15 C14 120.536 1.50 +LGB C10 C15 H15 119.367 1.50 +LGB C14 C15 H15 120.097 1.50 +LGB C11 C16 H16 109.985 2.51 +LGB C11 C16 H16A 109.985 2.51 +LGB C11 C16 H16B 109.985 2.51 +LGB H16 C16 H16A 109.334 1.91 +LGB H16 C16 H16B 109.334 1.91 +LGB H16A C16 H16B 109.334 1.91 +LGB C4 O18 HO18 108.750 1.50 +LGB C13 C19 N20 180.000 3.00 +LGB C8 C21 F22 112.064 3.00 +LGB C8 C21 F24 112.064 3.00 +LGB C8 C21 F23 112.064 3.00 +LGB F22 C21 F24 106.752 1.50 +LGB F22 C21 F23 106.752 1.50 +LGB F24 C21 F23 106.752 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -194,27 +238,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LGB sp2_sp3_10 C6 N2 C1 C5 180.000 10.0 6 -LGB sp3_sp3_1 N2 C1 C5 C4 60.000 10.0 3 -LGB const_20 C16 C11 C12 CL17 0.000 10.0 2 -LGB sp2_sp3_13 C10 C11 C16 H16 150.000 10.0 6 -LGB const_16 CL17 C12 C13 C19 0.000 10.0 2 -LGB const_11 C19 C13 C14 C15 180.000 10.0 2 -LGB other_tor_1 N20 C19 C13 C12 90.000 10.0 1 -LGB const_sp2_sp2_5 C13 C14 C15 C10 0.000 5.0 2 -LGB sp2_sp3_1 C1 N2 C3 C4 0.000 10.0 6 -LGB sp2_sp2_4 N9 C6 N2 C1 0.000 5.0 2 -LGB sp3_sp3_20 N2 C3 C4 O18 180.000 10.0 3 -LGB sp3_sp3_32 N2 C3 C8 C21 60.000 10.0 3 -LGB sp3_sp3_40 C3 C4 O18 HO18 180.000 10.0 3 -LGB sp3_sp3_13 O18 C4 C5 C1 180.000 10.0 3 -LGB sp2_sp2_6 N9 C6 O7 C8 180.000 5.0 2 -LGB sp2_sp2_7 N2 C6 N9 C10 180.000 5.0 2 -LGB sp3_sp3_29 C21 C8 O7 C6 180.000 10.0 3 -LGB sp3_sp3_43 F22 C21 C8 C3 180.000 10.0 3 -LGB sp2_sp2_9 C15 C10 N9 C6 180.000 5.0 2 -LGB const_24 N9 C10 C11 C16 0.000 10.0 2 -LGB const_sp2_sp2_3 N9 C10 C15 C14 180.000 5.0 2 +LGB sp2_sp3_1 C6 N2 C1 C5 180.000 20.0 6 +LGB sp3_sp3_1 N2 C1 C5 C4 60.000 10.0 3 +LGB const_0 C16 C11 C12 CL17 0.000 0.0 1 +LGB sp2_sp3_2 C10 C11 C16 H16 150.000 20.0 6 +LGB const_1 CL17 C12 C13 C19 0.000 0.0 1 +LGB const_2 C19 C13 C14 C15 180.000 0.0 1 +LGB const_3 C13 C14 C15 C10 0.000 0.0 1 +LGB sp2_sp3_3 C1 N2 C3 C4 0.000 20.0 6 +LGB sp2_sp2_1 N9 C6 N2 C1 0.000 5.0 1 +LGB sp3_sp3_2 N2 C3 C4 O18 180.000 10.0 3 +LGB sp3_sp3_3 N2 C3 C8 C21 60.000 10.0 3 +LGB sp3_sp3_4 C3 C4 O18 HO18 180.000 10.0 3 +LGB sp3_sp3_5 O18 C4 C5 C1 180.000 10.0 3 +LGB sp2_sp2_2 N9 C6 O7 C8 180.000 5.0 1 +LGB sp2_sp2_3 N2 C6 N9 C10 180.000 5.0 2 +LGB sp2_sp3_4 C21 C8 O7 C6 180.000 20.0 3 +LGB sp3_sp3_6 F22 C21 C8 C3 180.000 10.0 3 +LGB sp2_sp2_4 C15 C10 N9 C6 180.000 5.0 2 +LGB const_4 N9 C10 C11 C16 0.000 0.0 1 +LGB const_5 N9 C10 C15 C14 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -223,50 +267,79 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -LGB chir_1 C3 N2 C8 C4 positive -LGB chir_2 C4 O18 C3 C5 positive -LGB chir_3 C8 O7 C21 C3 negative -LGB chir_4 C21 F22 F24 F23 both +LGB chir_1 C3 N2 C8 C4 positive +LGB chir_2 C4 O18 C3 C5 positive +LGB chir_3 C8 O7 C21 C3 negative +LGB chir_4 C21 F22 F24 F23 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -LGB plan-1 C10 0.020 -LGB plan-1 C11 0.020 -LGB plan-1 C12 0.020 -LGB plan-1 C13 0.020 -LGB plan-1 C14 0.020 -LGB plan-1 C15 0.020 -LGB plan-1 C16 0.020 -LGB plan-1 C19 0.020 -LGB plan-1 CL17 0.020 -LGB plan-1 H14 0.020 -LGB plan-1 H15 0.020 -LGB plan-1 N9 0.020 -LGB plan-2 C6 0.020 -LGB plan-2 N2 0.020 -LGB plan-2 N9 0.020 -LGB plan-2 O7 0.020 +LGB plan-1 C10 0.020 +LGB plan-1 C11 0.020 +LGB plan-1 C12 0.020 +LGB plan-1 C13 0.020 +LGB plan-1 C14 0.020 +LGB plan-1 C15 0.020 +LGB plan-1 C16 0.020 +LGB plan-1 C19 0.020 +LGB plan-1 CL17 0.020 +LGB plan-1 H14 0.020 +LGB plan-1 H15 0.020 +LGB plan-1 N9 0.020 +LGB plan-2 C1 0.020 +LGB plan-2 C3 0.020 +LGB plan-2 C6 0.020 +LGB plan-2 N2 0.020 +LGB plan-3 C6 0.020 +LGB plan-3 N2 0.020 +LGB plan-3 N9 0.020 +LGB plan-3 O7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LGB ring-1 C1 NO +LGB ring-1 N2 NO +LGB ring-1 C3 NO +LGB ring-1 C4 NO +LGB ring-1 C5 NO +LGB ring-2 C10 YES +LGB ring-2 C11 YES +LGB ring-2 C12 YES +LGB ring-2 C13 YES +LGB ring-2 C14 YES +LGB ring-2 C15 YES +LGB ring-3 N2 NO +LGB ring-3 C3 NO +LGB ring-3 C6 NO +LGB ring-3 O7 NO +LGB ring-3 C8 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -LGB SMILES ACDLabs 10.04 N#Cc3ccc(/N=C1\OC(C(F)(F)F)C2N1CCC2O)c(c3Cl)C -LGB SMILES_CANONICAL CACTVS 3.341 Cc1c(Cl)c(ccc1N=C2O[C@H]([C@@H]3[C@@H](O)CCN23)C(F)(F)F)C#N -LGB SMILES CACTVS 3.341 Cc1c(Cl)c(ccc1N=C2O[CH]([CH]3[CH](O)CCN23)C(F)(F)F)C#N -LGB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(ccc(c1Cl)C#N)/N=C\2/N3CC[C@@H]([C@H]3[C@@H](O2)C(F)(F)F)O -LGB SMILES "OpenEye OEToolkits" 1.5.0 Cc1c(ccc(c1Cl)C#N)N=C2N3CCC(C3C(O2)C(F)(F)F)O -LGB InChI InChI 1.03 InChI=1S/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)21-14-22-5-4-10(23)12(22)13(24-14)15(17,18)19/h2-3,10,12-13,23H,4-5H2,1H3/b21-14-/t10-,12-,13+/m0/s1 -LGB InChIKey InChI 1.03 KALFKWQLCWAXJO-RNSKTZJQSA-N +LGB SMILES ACDLabs 10.04 "N#Cc3ccc(/N=C1\OC(C(F)(F)F)C2N1CCC2O)c(c3Cl)C" +LGB SMILES_CANONICAL CACTVS 3.341 "Cc1c(Cl)c(ccc1N=C2O[C@H]([C@@H]3[C@@H](O)CCN23)C(F)(F)F)C#N" +LGB SMILES CACTVS 3.341 "Cc1c(Cl)c(ccc1N=C2O[CH]([CH]3[CH](O)CCN23)C(F)(F)F)C#N" +LGB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(ccc(c1Cl)C#N)/N=C\2/N3CC[C@@H]([C@H]3[C@@H](O2)C(F)(F)F)O" +LGB SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(ccc(c1Cl)C#N)N=C2N3CCC(C3C(O2)C(F)(F)F)O" +LGB InChI InChI 1.03 "InChI=1S/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)21-14-22-5-4-10(23)12(22)13(24-14)15(17,18)19/h2-3,10,12-13,23H,4-5H2,1H3/b21-14-/t10-,12-,13+/m0/s1" +LGB InChIKey InChI 1.03 KALFKWQLCWAXJO-RNSKTZJQSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -LGB acedrg 243 "dictionary generator" -LGB acedrg_database 11 "data source" -LGB rdkit 2017.03.2 "Chemoinformatics tool" -LGB refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LGB acedrg 326 "dictionary generator" +LGB acedrg_database 12 "data source" +LGB rdkit 2023.03.3 "Chemoinformatics tool" +LGB servalcat 0.4.120 'optimization tool' diff --git a/l/LIR.cif b/l/LIR.cif index ad3122566..9a6117e67 100644 --- a/l/LIR.cif +++ b/l/LIR.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,128 +7,183 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -LIR LIR 2-[(3S)-3-AMINOPIPERIDIN-1-YL]-1-(2-CYANOBENZYL)-5-METHYL-4,6-DIOXO-3,4,5,6-TETRAHYDROPYRROLO[3,4-D]IMIDAZOL-1-IUM NON-POLYMER 48 27 . -# +LIR LIR "2-[(3S)-3-AMINOPIPERIDIN-1-YL]-1-(2-CYANOBENZYL)-5-METHYL-4,6-DIOXO-3,4,5,6-TETRAHYDROPYRROLO[3,4-D]IMIDAZOL-1-IUM" NON-POLYMER 48 27 . + data_comp_LIR -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LIR C4 C CR5 0 19.046 39.905 -78.356 -LIR C7 C CR5 0 15.663 38.532 -78.518 -LIR N12 N NT 0 14.510 37.892 -78.105 -LIR C13 C CH2 0 14.070 36.598 -78.640 -LIR C15 C CH2 0 11.818 36.992 -77.542 -LIR C17 C CH2 0 13.895 38.209 -76.810 -LIR C20 C CR6 0 15.555 39.010 -82.249 -LIR C21 C CR16 0 15.506 40.046 -83.183 -LIR C22 C CR16 0 16.054 39.899 -84.451 -LIR C24 C CR16 0 16.709 37.660 -83.913 -LIR C26 C CSP 0 16.242 36.680 -81.723 -LIR C1 C CR5 0 18.139 40.378 -80.451 -LIR C2 C CR55 0 17.167 39.650 -79.682 -LIR C3 C CR55 0 17.693 39.364 -78.444 -LIR N5 N NT 0 19.168 40.669 -79.530 -LIR N6 N NR5 1 15.892 39.136 -79.760 -LIR N8 N NT1 0 16.770 38.672 -77.700 -LIR O9 O O 0 18.156 40.715 -81.619 -LIR O10 O O 0 19.914 39.784 -77.513 -LIR C11 C CH3 0 20.374 41.429 -79.854 -LIR C14 C CH1 0 12.538 36.598 -78.831 -LIR C16 C CH2 0 12.387 38.287 -76.964 -LIR N18 N NT2 0 12.054 35.296 -79.313 -LIR C19 C CH2 0 14.943 39.200 -80.875 -LIR C23 C CR16 0 16.652 38.705 -84.810 -LIR C25 C CR6 0 16.164 37.794 -82.634 -LIR N27 N NSP 0 16.301 35.767 -81.029 -LIR H131 H H 0 14.508 36.429 -79.500 -LIR H132 H H 0 14.324 35.883 -78.019 -LIR H151 H H 0 11.914 36.266 -76.880 -LIR H152 H H 0 10.856 37.109 -77.729 -LIR H171 H H 0 14.236 39.059 -76.482 -LIR H172 H H 0 14.125 37.519 -76.164 -LIR H21 H H 0 15.102 40.865 -82.946 -LIR H22 H H 0 16.016 40.613 -85.067 -LIR H24 H H 0 17.118 36.851 -84.165 -LIR HN8 H H 0 16.858 38.367 -76.861 -LIR H111 H H 0 20.187 42.045 -80.580 -LIR H112 H H 0 21.079 40.819 -80.122 -LIR H113 H H 0 20.660 41.929 -79.074 -LIR H14 H H 0 12.316 37.276 -79.514 -LIR H161 H H 0 11.977 38.461 -76.084 -LIR H162 H H 0 12.157 39.039 -77.560 -LIR H181 H H 0 12.171 34.677 -78.685 -LIR H182 H H 0 12.506 35.054 -80.039 -LIR H191 H H 0 14.258 38.514 -80.743 -LIR H192 H H 0 14.494 40.070 -80.845 -LIR H23 H H 0 17.023 38.604 -85.673 +LIR C4 C4 C CR5 0 18.936 39.870 -78.354 +LIR C7 C7 C CR5 0 15.721 38.196 -78.517 +LIR N12 N12 N NH0 0 14.691 37.331 -78.101 +LIR C13 C13 C CH2 0 13.880 36.375 -78.892 +LIR C15 C15 C CH2 0 11.864 36.895 -77.461 +LIR C17 C17 C CH2 0 14.233 37.371 -76.691 +LIR C20 C20 C CR6 0 15.546 38.895 -82.282 +LIR C21 C21 C CR16 0 15.411 39.919 -83.206 +LIR C22 C22 C CR16 0 15.944 39.820 -84.480 +LIR C24 C24 C CR16 0 16.753 37.632 -83.977 +LIR C26 C26 C CSP 0 16.389 36.614 -81.790 +LIR C1 C1 C CR5 0 17.991 40.419 -80.318 +LIR C2 C2 C CR55 0 17.090 39.542 -79.662 +LIR C3 C3 C CR55 0 17.698 39.217 -78.436 +LIR N5 N5 N NH0 0 19.111 40.617 -79.514 +LIR N6 N6 N NH0 1 15.880 38.883 -79.760 +LIR N8 N8 N NH1 0 16.870 38.397 -77.794 +LIR O9 O9 O O 0 17.845 40.942 -81.409 +LIR O10 O10 O O 0 19.742 39.820 -77.439 +LIR C11 C11 C CH3 0 20.261 41.462 -79.829 +LIR C14 C14 C CH1 0 12.375 36.772 -78.894 +LIR C16 C16 C CH2 0 12.762 37.778 -76.596 +LIR N18 N18 N N32 0 11.561 35.836 -79.670 +LIR C19 C19 C CH2 0 14.946 39.030 -80.893 +LIR C23 C23 C CR16 0 16.611 38.677 -84.863 +LIR C25 C25 C CR6 0 16.220 37.729 -82.689 +LIR N27 N27 N NSP 0 16.544 35.722 -81.092 +LIR H131 H131 H H 0 13.977 35.470 -78.516 +LIR H132 H132 H H 0 14.208 36.345 -79.813 +LIR H151 H151 H H 0 11.806 35.998 -77.061 +LIR H152 H152 H H 0 10.955 37.274 -77.476 +LIR H171 H171 H H 0 14.771 38.012 -76.185 +LIR H172 H172 H H 0 14.355 36.492 -76.278 +LIR H21 H21 H H 0 14.961 40.710 -82.955 +LIR H22 H22 H H 0 15.846 40.536 -85.088 +LIR H24 H24 H H 0 17.210 36.851 -84.242 +LIR HN8 HN8 H H 0 17.053 38.066 -77.001 +LIR H111 H111 H H 0 20.405 41.467 -80.787 +LIR H112 H112 H H 0 21.050 41.113 -79.387 +LIR H113 H113 H H 0 20.091 42.365 -79.523 +LIR H14 H14 H H 0 12.295 37.666 -79.322 +LIR H161 H161 H H 0 12.469 37.716 -75.657 +LIR H162 H162 H H 0 12.666 38.718 -76.880 +LIR H181 H181 H H 0 10.722 36.120 -79.742 +LIR H182 H182 H H 0 11.555 35.018 -79.319 +LIR H191 H191 H H 0 14.233 38.371 -80.811 +LIR H192 H192 H H 0 14.523 39.911 -80.820 +LIR H23 H23 H H 0 16.971 38.610 -85.734 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LIR C4 C[5](C[5,5a]C[5,5a]N[5a])(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|N<3>,1|O<1>} +LIR C7 C[5a](N[5a]C[5,5a]C)(N[5a]C[5,5a]H)(N[6]C[6]2){2|C<3>,2|C<4>,4|H<1>} +LIR N12 N[6](C[5a]N[5a]2)(C[6]C[6]HH)2{1|N<3>,2|C<3>,2|C<4>,4|H<1>} +LIR C13 C[6](N[6]C[5a]C[6])(C[6]C[6]HN)(H)2{1|C<4>,2|N<3>,4|H<1>} +LIR C15 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|N<3>,4|H<1>} +LIR C17 C[6](N[6]C[5a]C[6])(C[6]C[6]HH)(H)2{1|C<4>,2|N<3>,4|H<1>} +LIR C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN[5a]HH){1|C<3>,2|H<1>} +LIR C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +LIR C22 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +LIR C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +LIR C26 C(C[6a]C[6a]2)(N) +LIR C1 C[5](C[5,5a]C[5,5a]N[5a])(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|N<3>,1|O<1>} +LIR C2 C[5,5a](C[5,5a]N[5a]C[5])(N[5a]C[5a]C)(C[5]N[5]O){1|C<4>,1|H<1>,1|N<3>,1|O<1>} +LIR C3 C[5,5a](C[5,5a]N[5a]C[5])(N[5a]C[5a]H)(C[5]N[5]O){1|N<3>,1|O<1>,2|C<4>} +LIR N5 N[5](C[5]C[5,5a]O)2(CH3){2|N<3>} +LIR N6 N[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]N[6])(CC[6a]HH){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>} +LIR N8 N[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]N[6])(H){1|C<3>,1|N<3>,1|O<1>,3|C<4>} +LIR O9 O(C[5]C[5,5a]N[5]) +LIR O10 O(C[5]C[5,5a]N[5]) +LIR C11 C(N[5]C[5]2)(H)3 +LIR C14 C[6](C[6]C[6]HH)(C[6]N[6]HH)(NHH)(H){1|C<3>,1|C<4>,2|H<1>} +LIR C16 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>} +LIR N18 N(C[6]C[6]2H)(H)2 +LIR C19 C(N[5a]C[5,5a]C[5a])(C[6a]C[6a]2)(H)2 +LIR C23 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +LIR C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +LIR N27 N(CC[6a]) +LIR H131 H(C[6]C[6]N[6]H) +LIR H132 H(C[6]C[6]N[6]H) +LIR H151 H(C[6]C[6]2H) +LIR H152 H(C[6]C[6]2H) +LIR H171 H(C[6]C[6]N[6]H) +LIR H172 H(C[6]C[6]N[6]H) +LIR H21 H(C[6a]C[6a]2) +LIR H22 H(C[6a]C[6a]2) +LIR H24 H(C[6a]C[6a]2) +LIR HN8 H(N[5a]C[5,5a]C[5a]) +LIR H111 H(CN[5]HH) +LIR H112 H(CN[5]HH) +LIR H113 H(CN[5]HH) +LIR H14 H(C[6]C[6]2N) +LIR H161 H(C[6]C[6]2H) +LIR H162 H(C[6]C[6]2H) +LIR H181 H(NC[6]H) +LIR H182 H(NC[6]H) +LIR H191 H(CC[6a]N[5a]H) +LIR H192 H(CC[6a]N[5a]H) +LIR H23 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LIR C4 N5 SINGLE n 1.400 0.0142 1.400 0.0142 -LIR C4 C3 SINGLE n 1.472 0.0200 1.472 0.0200 -LIR C4 O10 DOUBLE n 1.215 0.0150 1.215 0.0150 -LIR C7 N6 DOUBLE y 1.385 0.0135 1.385 0.0135 -LIR C7 N12 SINGLE n 1.376 0.0181 1.376 0.0181 -LIR C7 N8 SINGLE y 1.378 0.0111 1.378 0.0111 -LIR N12 C13 SINGLE n 1.466 0.0100 1.466 0.0100 -LIR N12 C17 SINGLE n 1.466 0.0100 1.466 0.0100 -LIR C13 C14 SINGLE n 1.538 0.0178 1.538 0.0178 -LIR C15 C14 SINGLE n 1.527 0.0100 1.527 0.0100 -LIR C15 C16 SINGLE n 1.526 0.0100 1.526 0.0100 -LIR C17 C16 SINGLE n 1.516 0.0100 1.516 0.0100 -LIR C20 C21 DOUBLE y 1.391 0.0103 1.391 0.0103 -LIR C20 C25 SINGLE y 1.406 0.0100 1.406 0.0100 -LIR C20 C19 SINGLE n 1.512 0.0100 1.512 0.0100 -LIR C21 C22 SINGLE y 1.387 0.0100 1.387 0.0100 -LIR C22 C23 DOUBLE y 1.381 0.0100 1.381 0.0100 -LIR C24 C23 SINGLE y 1.375 0.0100 1.375 0.0100 -LIR C24 C25 DOUBLE y 1.392 0.0100 1.392 0.0100 -LIR C26 C25 SINGLE n 1.440 0.0102 1.440 0.0102 -LIR C26 N27 TRIPLE n 1.149 0.0200 1.149 0.0200 -LIR C1 O9 DOUBLE n 1.215 0.0150 1.215 0.0150 -LIR C1 C2 SINGLE n 1.432 0.0200 1.432 0.0200 -LIR C1 N5 SINGLE n 1.400 0.0142 1.400 0.0142 -LIR C2 N6 SINGLE y 1.374 0.0119 1.374 0.0119 -LIR C2 C3 DOUBLE y 1.419 0.0200 1.419 0.0200 -LIR C3 N8 SINGLE y 1.378 0.0111 1.378 0.0111 -LIR N5 C11 SINGLE n 1.460 0.0106 1.460 0.0106 -LIR N6 C19 SINGLE n 1.461 0.0100 1.461 0.0100 -LIR C14 N18 SINGLE n 1.470 0.0107 1.470 0.0107 -LIR C13 H131 SINGLE n 1.089 0.0100 0.981 0.0161 -LIR C13 H132 SINGLE n 1.089 0.0100 0.981 0.0161 -LIR C15 H151 SINGLE n 1.089 0.0100 0.987 0.0100 -LIR C15 H152 SINGLE n 1.089 0.0100 0.987 0.0100 -LIR C17 H171 SINGLE n 1.089 0.0100 0.973 0.0104 -LIR C17 H172 SINGLE n 1.089 0.0100 0.973 0.0104 -LIR C21 H21 SINGLE n 1.082 0.0130 0.943 0.0173 -LIR C22 H22 SINGLE n 1.082 0.0130 0.944 0.0175 -LIR C24 H24 SINGLE n 1.082 0.0130 0.941 0.0168 -LIR N8 HN8 SINGLE n 1.016 0.0100 0.897 0.0200 -LIR C11 H111 SINGLE n 1.089 0.0100 0.970 0.0148 -LIR C11 H112 SINGLE n 1.089 0.0100 0.970 0.0148 -LIR C11 H113 SINGLE n 1.089 0.0100 0.970 0.0148 -LIR C14 H14 SINGLE n 1.089 0.0100 0.988 0.0199 -LIR C16 H161 SINGLE n 1.089 0.0100 0.987 0.0100 -LIR C16 H162 SINGLE n 1.089 0.0100 0.987 0.0100 -LIR N18 H181 SINGLE n 1.036 0.0160 0.889 0.0200 -LIR N18 H182 SINGLE n 1.036 0.0160 0.889 0.0200 -LIR C19 H191 SINGLE n 1.089 0.0100 0.979 0.0157 -LIR C19 H192 SINGLE n 1.089 0.0100 0.979 0.0157 -LIR C23 H23 SINGLE n 1.082 0.0130 0.944 0.0150 +LIR C4 N5 SINGLE n 1.386 0.0119 1.386 0.0119 +LIR C4 C3 SINGLE n 1.409 0.0200 1.409 0.0200 +LIR C4 O10 DOUBLE n 1.217 0.0148 1.217 0.0148 +LIR C7 N6 DOUBLE y 1.365 0.0200 1.365 0.0200 +LIR C7 N12 SINGLE n 1.352 0.0200 1.352 0.0200 +LIR C7 N8 SINGLE y 1.352 0.0200 1.352 0.0200 +LIR N12 C13 SINGLE n 1.469 0.0108 1.469 0.0108 +LIR N12 C17 SINGLE n 1.468 0.0105 1.468 0.0105 +LIR C13 C14 SINGLE n 1.538 0.0174 1.538 0.0174 +LIR C15 C14 SINGLE n 1.518 0.0100 1.518 0.0100 +LIR C15 C16 SINGLE n 1.517 0.0136 1.517 0.0136 +LIR C17 C16 SINGLE n 1.507 0.0200 1.507 0.0200 +LIR C20 C21 DOUBLE y 1.383 0.0100 1.383 0.0100 +LIR C20 C25 SINGLE y 1.403 0.0100 1.403 0.0100 +LIR C20 C19 SINGLE n 1.512 0.0112 1.512 0.0112 +LIR C21 C22 SINGLE y 1.385 0.0100 1.385 0.0100 +LIR C22 C23 DOUBLE y 1.379 0.0100 1.379 0.0100 +LIR C24 C23 SINGLE y 1.379 0.0100 1.379 0.0100 +LIR C24 C25 DOUBLE y 1.396 0.0100 1.396 0.0100 +LIR C26 C25 SINGLE n 1.442 0.0100 1.442 0.0100 +LIR C26 N27 TRIPLE n 1.143 0.0104 1.143 0.0104 +LIR C1 O9 DOUBLE n 1.217 0.0148 1.217 0.0148 +LIR C1 C2 SINGLE n 1.409 0.0200 1.409 0.0200 +LIR C1 N5 SINGLE n 1.386 0.0119 1.386 0.0119 +LIR C2 N6 SINGLE y 1.365 0.0200 1.365 0.0200 +LIR C2 C3 DOUBLE y 1.433 0.0200 1.433 0.0200 +LIR C3 N8 SINGLE y 1.352 0.0200 1.352 0.0200 +LIR N5 C11 SINGLE n 1.457 0.0108 1.457 0.0108 +LIR N6 C19 SINGLE n 1.466 0.0122 1.466 0.0122 +LIR C14 N18 SINGLE n 1.459 0.0113 1.459 0.0113 +LIR C13 H131 SINGLE n 1.092 0.0100 0.983 0.0160 +LIR C13 H132 SINGLE n 1.092 0.0100 0.983 0.0160 +LIR C15 H151 SINGLE n 1.092 0.0100 0.984 0.0109 +LIR C15 H152 SINGLE n 1.092 0.0100 0.984 0.0109 +LIR C17 H171 SINGLE n 1.092 0.0100 0.978 0.0100 +LIR C17 H172 SINGLE n 1.092 0.0100 0.978 0.0100 +LIR C21 H21 SINGLE n 1.085 0.0150 0.944 0.0143 +LIR C22 H22 SINGLE n 1.085 0.0150 0.944 0.0180 +LIR C24 H24 SINGLE n 1.085 0.0150 0.943 0.0163 +LIR N8 HN8 SINGLE n 1.013 0.0120 0.878 0.0200 +LIR C11 H111 SINGLE n 1.092 0.0100 0.969 0.0154 +LIR C11 H112 SINGLE n 1.092 0.0100 0.969 0.0154 +LIR C11 H113 SINGLE n 1.092 0.0100 0.969 0.0154 +LIR C14 H14 SINGLE n 1.092 0.0100 0.994 0.0100 +LIR C16 H161 SINGLE n 1.092 0.0100 0.986 0.0100 +LIR C16 H162 SINGLE n 1.092 0.0100 0.986 0.0100 +LIR N18 H181 SINGLE n 1.018 0.0520 0.886 0.0200 +LIR N18 H182 SINGLE n 1.018 0.0520 0.886 0.0200 +LIR C19 H191 SINGLE n 1.092 0.0100 0.979 0.0119 +LIR C19 H192 SINGLE n 1.092 0.0100 0.979 0.0119 +LIR C23 H23 SINGLE n 1.085 0.0150 0.945 0.0183 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -137,97 +191,98 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LIR N5 C4 C3 104.720 1.75 -LIR N5 C4 O10 124.032 1.50 -LIR C3 C4 O10 131.248 1.81 -LIR N6 C7 N12 125.704 2.55 -LIR N6 C7 N8 110.128 1.50 -LIR N12 C7 N8 124.168 3.00 -LIR C7 N12 C13 118.347 3.00 -LIR C7 N12 C17 118.347 3.00 -LIR C13 N12 C17 112.404 1.50 -LIR N12 C13 C14 110.258 1.51 -LIR N12 C13 H131 109.476 1.50 -LIR N12 C13 H132 109.476 1.50 -LIR C14 C13 H131 109.558 1.50 -LIR C14 C13 H132 109.558 1.50 -LIR H131 C13 H132 108.194 1.50 -LIR C14 C15 C16 110.796 1.50 -LIR C14 C15 H151 109.341 1.50 -LIR C14 C15 H152 109.341 1.50 -LIR C16 C15 H151 109.588 1.50 -LIR C16 C15 H152 109.588 1.50 -LIR H151 C15 H152 108.076 1.50 -LIR N12 C17 C16 109.770 1.50 -LIR N12 C17 H171 109.476 1.50 -LIR N12 C17 H172 109.476 1.50 -LIR C16 C17 H171 109.818 1.50 -LIR C16 C17 H172 109.818 1.50 -LIR H171 C17 H172 108.201 1.50 -LIR C21 C20 C25 118.587 1.50 -LIR C21 C20 C19 120.560 1.50 -LIR C25 C20 C19 120.853 1.50 -LIR C20 C21 C22 121.207 1.50 -LIR C20 C21 H21 119.310 1.50 -LIR C22 C21 H21 119.482 1.50 -LIR C21 C22 C23 120.184 1.50 -LIR C21 C22 H22 119.863 1.50 -LIR C23 C22 H22 119.953 1.50 -LIR C23 C24 C25 119.982 1.50 -LIR C23 C24 H24 119.943 1.50 -LIR C25 C24 H24 120.075 1.50 -LIR C25 C26 N27 177.968 1.50 -LIR O9 C1 C2 131.248 1.81 -LIR O9 C1 N5 124.032 1.50 -LIR C2 C1 N5 104.720 1.75 -LIR C1 C2 N6 138.289 1.50 -LIR C1 C2 C3 110.146 2.11 -LIR N6 C2 C3 111.565 1.50 -LIR C4 C3 C2 110.152 2.11 -LIR C4 C3 N8 138.024 1.50 -LIR C2 C3 N8 111.824 1.50 -LIR C4 N5 C1 109.577 2.83 -LIR C4 N5 C11 121.946 3.00 -LIR C1 N5 C11 121.946 3.00 -LIR C7 N6 C2 106.844 1.50 -LIR C7 N6 C19 126.377 2.00 -LIR C2 N6 C19 126.779 2.04 -LIR C7 N8 C3 108.518 2.27 -LIR C7 N8 HN8 123.637 3.00 -LIR C3 N8 HN8 124.642 3.00 -LIR N5 C11 H111 109.525 1.50 -LIR N5 C11 H112 109.525 1.50 -LIR N5 C11 H113 109.525 1.50 -LIR H111 C11 H112 109.462 1.50 -LIR H111 C11 H113 109.462 1.50 -LIR H112 C11 H113 109.462 1.50 -LIR C13 C14 C15 111.124 1.57 -LIR C13 C14 N18 111.865 2.42 -LIR C13 C14 H14 108.170 1.50 -LIR C15 C14 N18 110.671 1.99 -LIR C15 C14 H14 107.655 1.50 -LIR N18 C14 H14 108.113 1.50 -LIR C15 C16 C17 111.236 1.50 -LIR C15 C16 H161 109.460 1.50 -LIR C15 C16 H162 109.460 1.50 -LIR C17 C16 H161 109.462 1.50 -LIR C17 C16 H162 109.462 1.50 -LIR H161 C16 H162 108.022 1.50 -LIR C14 N18 H181 109.984 3.00 -LIR C14 N18 H182 109.984 3.00 -LIR H181 N18 H182 108.673 3.00 -LIR C20 C19 N6 113.290 1.50 -LIR C20 C19 H191 109.047 1.50 -LIR C20 C19 H192 109.047 1.50 -LIR N6 C19 H191 108.834 1.50 -LIR N6 C19 H192 108.834 1.50 -LIR H191 C19 H192 107.891 1.50 -LIR C22 C23 C24 120.184 1.50 -LIR C22 C23 H23 119.953 1.50 -LIR C24 C23 H23 119.863 1.50 -LIR C20 C25 C24 119.856 1.50 -LIR C20 C25 C26 120.186 1.54 -LIR C24 C25 C26 119.958 1.50 +LIR N5 C4 C3 107.885 3.00 +LIR N5 C4 O10 123.433 1.50 +LIR C3 C4 O10 128.682 3.00 +LIR N6 C7 N12 126.095 1.50 +LIR N6 C7 N8 107.810 1.50 +LIR N12 C7 N8 126.095 1.50 +LIR C7 N12 C13 122.943 3.00 +LIR C7 N12 C17 122.943 3.00 +LIR C13 N12 C17 114.114 2.87 +LIR N12 C13 C14 110.123 2.57 +LIR N12 C13 H131 109.583 1.50 +LIR N12 C13 H132 109.583 1.50 +LIR C14 C13 H131 109.568 1.50 +LIR C14 C13 H132 109.568 1.50 +LIR H131 C13 H132 108.161 1.50 +LIR C14 C15 C16 110.633 1.80 +LIR C14 C15 H151 109.460 1.50 +LIR C14 C15 H152 109.460 1.50 +LIR C16 C15 H151 109.683 1.50 +LIR C16 C15 H152 109.683 1.50 +LIR H151 C15 H152 108.064 1.50 +LIR N12 C17 C16 110.412 1.50 +LIR N12 C17 H171 109.583 1.50 +LIR N12 C17 H172 109.583 1.50 +LIR C16 C17 H171 109.508 1.50 +LIR C16 C17 H172 109.508 1.50 +LIR H171 C17 H172 108.079 1.50 +LIR C21 C20 C25 118.254 1.50 +LIR C21 C20 C19 120.693 1.50 +LIR C25 C20 C19 121.053 1.50 +LIR C20 C21 C22 121.215 1.50 +LIR C20 C21 H21 119.235 1.50 +LIR C22 C21 H21 119.551 1.50 +LIR C21 C22 C23 120.252 1.50 +LIR C21 C22 H22 119.819 1.50 +LIR C23 C22 H22 119.929 1.50 +LIR C23 C24 C25 119.821 1.50 +LIR C23 C24 H24 120.007 1.50 +LIR C25 C24 H24 120.172 1.50 +LIR C25 C26 N27 180.000 3.00 +LIR O9 C1 C2 128.682 3.00 +LIR O9 C1 N5 123.433 1.50 +LIR C2 C1 N5 107.885 3.00 +LIR C1 C2 N6 143.323 3.00 +LIR C1 C2 C3 108.215 3.00 +LIR N6 C2 C3 108.461 3.00 +LIR C4 C3 C2 108.215 3.00 +LIR C4 C3 N8 143.323 3.00 +LIR C2 C3 N8 108.461 3.00 +LIR C4 N5 C1 107.799 3.00 +LIR C4 N5 C11 126.100 3.00 +LIR C1 N5 C11 126.100 3.00 +LIR C7 N6 C2 107.633 3.00 +LIR C7 N6 C19 125.145 3.00 +LIR C2 N6 C19 127.221 1.50 +LIR C7 N8 C3 107.633 3.00 +LIR C7 N8 HN8 126.841 3.00 +LIR C3 N8 HN8 125.526 3.00 +LIR N5 C11 H111 109.354 1.50 +LIR N5 C11 H112 109.354 1.50 +LIR N5 C11 H113 109.354 1.50 +LIR H111 C11 H112 109.447 1.93 +LIR H111 C11 H113 109.447 1.93 +LIR H112 C11 H113 109.447 1.93 +LIR C13 C14 C15 109.711 1.50 +LIR C13 C14 N18 112.180 1.54 +LIR C13 C14 H14 108.388 1.50 +LIR C15 C14 N18 110.542 1.50 +LIR C15 C14 H14 108.171 1.50 +LIR N18 C14 H14 108.172 1.50 +LIR C15 C16 C17 111.201 1.50 +LIR C15 C16 H161 109.322 1.50 +LIR C15 C16 H162 109.322 1.50 +LIR C17 C16 H161 109.353 1.50 +LIR C17 C16 H162 109.353 1.50 +LIR H161 C16 H162 107.996 1.76 +LIR C14 N18 H181 109.379 3.00 +LIR C14 N18 H182 109.379 3.00 +LIR H181 N18 H182 108.175 3.00 +LIR C20 C19 N6 112.909 2.35 +LIR C20 C19 H191 108.809 1.50 +LIR C20 C19 H192 108.809 1.50 +LIR N6 C19 H191 109.039 1.50 +LIR N6 C19 H192 109.039 1.50 +LIR H191 C19 H192 107.713 1.50 +LIR C22 C23 C24 120.252 1.50 +LIR C22 C23 H23 119.929 1.50 +LIR C24 C23 H23 119.819 1.50 +LIR C20 C25 C24 120.208 1.50 +LIR C20 C25 C26 120.196 1.50 +LIR C24 C25 C26 119.595 1.68 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -238,33 +293,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LIR sp2_sp2_14 C2 C3 C4 O10 180.000 5.0 2 -LIR sp2_sp2_4 O10 C4 N5 C11 0.000 5.0 2 -LIR other_tor_1 N27 C26 C25 C20 90.000 10.0 1 -LIR sp2_sp2_12 O9 C1 C2 N6 0.000 5.0 2 -LIR sp2_sp2_8 O9 C1 N5 C11 0.000 5.0 2 -LIR const_sp2_sp2_1 C1 C2 C3 C4 0.000 5.0 2 -LIR const_32 C1 C2 N6 C19 0.000 10.0 2 -LIR const_35 C4 C3 N8 C7 180.000 10.0 2 -LIR sp2_sp3_19 C4 N5 C11 H111 150.000 10.0 6 -LIR sp2_sp3_26 C7 N6 C19 C20 -90.000 10.0 6 -LIR const_28 N12 C7 N6 C19 0.000 10.0 2 -LIR const_37 N6 C7 N8 C3 0.000 10.0 2 -LIR sp2_sp2_17 N6 C7 N12 C13 180.000 5.0 2 -LIR sp3_sp3_37 C13 C14 N18 H181 180.000 10.0 3 -LIR sp2_sp3_4 C7 N12 C13 C14 180.000 10.0 6 -LIR sp2_sp3_10 C7 N12 C17 C16 180.000 10.0 6 -LIR sp3_sp3_2 N12 C13 C14 N18 60.000 10.0 3 -LIR sp3_sp3_13 N18 C14 C15 C16 -60.000 10.0 3 -LIR sp3_sp3_19 C14 C15 C16 C17 -60.000 10.0 3 -LIR sp3_sp3_28 C15 C16 C17 N12 60.000 10.0 3 -LIR sp2_sp3_14 C21 C20 C19 N6 -90.000 10.0 6 -LIR const_44 C19 C20 C25 C26 0.000 10.0 2 -LIR const_sp2_sp2_7 C19 C20 C21 C22 180.000 5.0 2 -LIR const_sp2_sp2_9 C20 C21 C22 C23 0.000 5.0 2 -LIR const_13 C21 C22 C23 C24 0.000 10.0 2 -LIR const_17 C22 C23 C24 C25 0.000 10.0 2 -LIR const_22 C23 C24 C25 C26 180.000 10.0 2 +LIR sp2_sp2_1 C2 C3 C4 O10 180.000 5.0 1 +LIR sp2_sp2_2 O10 C4 N5 C11 0.000 5.0 1 +LIR sp2_sp2_3 O9 C1 C2 N6 0.000 5.0 1 +LIR sp2_sp2_4 O9 C1 N5 C11 0.000 5.0 1 +LIR const_0 C1 C2 C3 C4 0.000 0.0 1 +LIR const_1 C1 C2 N6 C19 0.000 0.0 1 +LIR const_2 C4 C3 N8 C7 180.000 0.0 1 +LIR sp2_sp3_1 C4 N5 C11 H111 150.000 20.0 6 +LIR sp2_sp3_2 C7 N6 C19 C20 -90.000 20.0 6 +LIR const_3 N12 C7 N6 C19 0.000 0.0 1 +LIR const_4 N6 C7 N8 C3 0.000 0.0 1 +LIR sp2_sp2_5 N6 C7 N12 C13 180.000 5.0 2 +LIR sp3_sp3_1 C13 C14 N18 H181 180.000 10.0 3 +LIR sp2_sp3_3 C7 N12 C13 C14 180.000 20.0 6 +LIR sp2_sp3_4 C7 N12 C17 C16 180.000 20.0 6 +LIR sp3_sp3_2 N12 C13 C14 N18 60.000 10.0 3 +LIR sp3_sp3_3 N18 C14 C15 C16 -60.000 10.0 3 +LIR sp3_sp3_4 C14 C15 C16 C17 -60.000 10.0 3 +LIR sp3_sp3_5 C15 C16 C17 N12 60.000 10.0 3 +LIR sp2_sp3_5 C21 C20 C19 N6 -90.000 20.0 6 +LIR const_5 C19 C20 C25 C26 0.000 0.0 1 +LIR const_6 C19 C20 C21 C22 180.000 0.0 1 +LIR const_7 C20 C21 C22 C23 0.000 0.0 1 +LIR const_8 C21 C22 C23 C24 0.000 0.0 1 +LIR const_9 C22 C23 C24 C25 0.000 0.0 1 +LIR const_10 C23 C24 C25 C26 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -273,61 +328,100 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -LIR chir_1 C14 N18 C13 C15 positive +LIR chir_1 C14 N18 C13 C15 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -LIR plan-1 C1 0.020 -LIR plan-1 C19 0.020 -LIR plan-1 C2 0.020 -LIR plan-1 C3 0.020 -LIR plan-1 C4 0.020 -LIR plan-1 C7 0.020 -LIR plan-1 HN8 0.020 -LIR plan-1 N12 0.020 -LIR plan-1 N6 0.020 -LIR plan-1 N8 0.020 -LIR plan-2 C19 0.020 -LIR plan-2 C20 0.020 -LIR plan-2 C21 0.020 -LIR plan-2 C22 0.020 -LIR plan-2 C23 0.020 -LIR plan-2 C24 0.020 -LIR plan-2 C25 0.020 -LIR plan-2 C26 0.020 -LIR plan-2 H21 0.020 -LIR plan-2 H22 0.020 -LIR plan-2 H23 0.020 -LIR plan-2 H24 0.020 -LIR plan-3 C3 0.020 -LIR plan-3 C4 0.020 -LIR plan-3 N5 0.020 -LIR plan-3 O10 0.020 -LIR plan-4 C1 0.020 -LIR plan-4 C2 0.020 -LIR plan-4 N5 0.020 -LIR plan-4 O9 0.020 +LIR plan-1 C1 0.020 +LIR plan-1 C19 0.020 +LIR plan-1 C2 0.020 +LIR plan-1 C3 0.020 +LIR plan-1 C4 0.020 +LIR plan-1 C7 0.020 +LIR plan-1 HN8 0.020 +LIR plan-1 N12 0.020 +LIR plan-1 N6 0.020 +LIR plan-1 N8 0.020 +LIR plan-2 C19 0.020 +LIR plan-2 C20 0.020 +LIR plan-2 C21 0.020 +LIR plan-2 C22 0.020 +LIR plan-2 C23 0.020 +LIR plan-2 C24 0.020 +LIR plan-2 C25 0.020 +LIR plan-2 C26 0.020 +LIR plan-2 H21 0.020 +LIR plan-2 H22 0.020 +LIR plan-2 H23 0.020 +LIR plan-2 H24 0.020 +LIR plan-3 C3 0.020 +LIR plan-3 C4 0.020 +LIR plan-3 N5 0.020 +LIR plan-3 O10 0.020 +LIR plan-4 C13 0.020 +LIR plan-4 C17 0.020 +LIR plan-4 C7 0.020 +LIR plan-4 N12 0.020 +LIR plan-5 C1 0.020 +LIR plan-5 C2 0.020 +LIR plan-5 N5 0.020 +LIR plan-5 O9 0.020 +LIR plan-6 C1 0.020 +LIR plan-6 C11 0.020 +LIR plan-6 C4 0.020 +LIR plan-6 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LIR ring-1 C4 NO +LIR ring-1 C1 NO +LIR ring-1 C2 NO +LIR ring-1 C3 NO +LIR ring-1 N5 NO +LIR ring-2 C7 YES +LIR ring-2 C2 YES +LIR ring-2 C3 YES +LIR ring-2 N6 YES +LIR ring-2 N8 YES +LIR ring-3 N12 NO +LIR ring-3 C13 NO +LIR ring-3 C15 NO +LIR ring-3 C17 NO +LIR ring-3 C14 NO +LIR ring-3 C16 NO +LIR ring-4 C20 YES +LIR ring-4 C21 YES +LIR ring-4 C22 YES +LIR ring-4 C24 YES +LIR ring-4 C23 YES +LIR ring-4 C25 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -LIR SMILES ACDLabs 10.04 N#Cc1ccccc1C[n+]2c(nc3c2C(=O)N(C3=O)C)N4CCCC(N)C4 -LIR SMILES_CANONICAL CACTVS 3.341 CN1C(=O)c2[nH]c(N3CCC[C@H](N)C3)[n+](Cc4ccccc4C#N)c2C1=O -LIR SMILES CACTVS 3.341 CN1C(=O)c2[nH]c(N3CCC[CH](N)C3)[n+](Cc4ccccc4C#N)c2C1=O -LIR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN1C(=O)c2c([n+](c([nH]2)N3CCC[C@@H](C3)N)Cc4ccccc4C#N)C1=O -LIR SMILES "OpenEye OEToolkits" 1.5.0 CN1C(=O)c2c([n+](c([nH]2)N3CCCC(C3)N)Cc4ccccc4C#N)C1=O -LIR InChI InChI 1.03 InChI=1S/C19H20N6O2/c1-23-17(26)15-16(18(23)27)25(10-13-6-3-2-5-12(13)9-20)19(22-15)24-8-4-7-14(21)11-24/h2-3,5-6,14H,4,7-8,10-11,21H2,1H3/p+1/t14-/m0/s1 -LIR InChIKey InChI 1.03 WVRGIUWTFUXDGX-AWEZNQCLSA-O +LIR SMILES ACDLabs 10.04 "N#Cc1ccccc1C[n+]2c(nc3c2C(=O)N(C3=O)C)N4CCCC(N)C4" +LIR SMILES_CANONICAL CACTVS 3.341 "CN1C(=O)c2[nH]c(N3CCC[C@H](N)C3)[n+](Cc4ccccc4C#N)c2C1=O" +LIR SMILES CACTVS 3.341 "CN1C(=O)c2[nH]c(N3CCC[CH](N)C3)[n+](Cc4ccccc4C#N)c2C1=O" +LIR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1C(=O)c2c([n+](c([nH]2)N3CCC[C@@H](C3)N)Cc4ccccc4C#N)C1=O" +LIR SMILES "OpenEye OEToolkits" 1.5.0 "CN1C(=O)c2c([n+](c([nH]2)N3CCCC(C3)N)Cc4ccccc4C#N)C1=O" +LIR InChI InChI 1.03 "InChI=1S/C19H20N6O2/c1-23-17(26)15-16(18(23)27)25(10-13-6-3-2-5-12(13)9-20)19(22-15)24-8-4-7-14(21)11-24/h2-3,5-6,14H,4,7-8,10-11,21H2,1H3/p+1/t14-/m0/s1" +LIR InChIKey InChI 1.03 WVRGIUWTFUXDGX-AWEZNQCLSA-O + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -LIR acedrg 243 "dictionary generator" -LIR acedrg_database 11 "data source" -LIR rdkit 2017.03.2 "Chemoinformatics tool" -LIR refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LIR acedrg 326 "dictionary generator" +LIR acedrg_database 12 "data source" +LIR rdkit 2023.03.3 "Chemoinformatics tool" +LIR servalcat 0.4.120 'optimization tool' diff --git a/l/LJV.cif b/l/LJV.cif index dc894c780..a7cfe588a 100644 --- a/l/LJV.cif +++ b/l/LJV.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,103 +7,146 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -LJV LJV 6-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methylpyridine-3-carbonitrile NON-POLYMER 36 23 . -# +LJV LJV "6-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methylpyridine-3-carbonitrile" NON-POLYMER 36 23 . + data_comp_LJV -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LJV CL CL CL 0 -28.427 -0.582 0.304 -LJV C8 C CR6 0 -28.548 0.545 -1.016 -LJV C9 C CR16 0 -29.095 1.805 -0.767 -LJV C10 C CR16 0 -29.202 2.714 -1.796 -LJV C11 C CR66 0 -28.762 2.372 -3.081 -LJV N2 N NR6 0 -28.856 3.263 -4.132 -LJV C12 C CR6 0 -28.453 3.007 -5.405 -LJV O O O 0 -28.587 3.889 -6.274 -LJV C7 C CR16 0 -28.109 0.178 -2.259 -LJV C6 C CR66 0 -28.210 1.101 -3.331 -LJV C5 C CR16 0 -27.774 0.793 -4.658 -LJV C4 C CR6 0 -27.880 1.703 -5.682 -LJV C3 C CH2 0 -27.411 1.343 -7.075 -LJV N1 N NH1 0 -26.030 0.899 -7.142 -LJV C2 C CR6 0 -24.934 1.660 -6.840 -LJV N N NRD6 0 -23.787 0.972 -6.662 -LJV C1 C CR6 0 -22.646 1.619 -6.367 -LJV C C CH3 0 -21.440 0.745 -6.191 -LJV C13 C CR16 0 -24.992 3.070 -6.736 -LJV C14 C CR16 0 -23.823 3.742 -6.430 -LJV C15 C CR6 0 -22.642 3.024 -6.244 -LJV C16 C CSP 0 -21.436 3.747 -5.928 -LJV N3 N NSP 0 -20.449 4.278 -5.671 -LJV H1 H H 0 -29.388 2.030 0.092 -LJV H2 H H 0 -29.567 3.557 -1.634 -LJV H3 H H 0 -29.207 4.070 -3.971 -LJV H4 H H 0 -27.744 -0.679 -2.399 -LJV H5 H H 0 -27.405 -0.052 -4.836 -LJV H6 H H 0 -27.521 2.113 -7.669 -LJV H7 H H 0 -27.983 0.626 -7.421 -LJV H8 H H 0 -25.889 0.072 -7.403 -LJV H9 H H 0 -20.659 1.281 -5.986 -LJV H10 H H 0 -21.280 0.248 -7.010 -LJV H11 H H 0 -21.598 0.120 -5.464 -LJV H12 H H 0 -25.800 3.540 -6.863 -LJV H13 H H 0 -23.824 4.680 -6.349 +LJV CL CL1 CL CL 0 -6.795 1.741 -2.101 +LJV C8 C1 C CR6 0 -5.697 0.965 -0.997 +LJV C9 C2 C CR16 0 -6.200 0.474 0.210 +LJV C10 C3 C CR16 0 -5.350 -0.140 1.093 +LJV C11 C4 C CR66 0 -3.994 -0.272 0.782 +LJV N2 N1 N NH1 0 -3.105 -0.883 1.641 +LJV C12 C5 C CR6 0 -1.780 -1.040 1.393 +LJV O O1 O O 0 -1.063 -1.603 2.230 +LJV C7 C6 C CR16 0 -4.377 0.851 -1.329 +LJV C6 C7 C CR66 0 -3.495 0.222 -0.430 +LJV C5 C8 C CR16 0 -2.118 0.069 -0.705 +LJV C4 C9 C CR6 0 -1.281 -0.549 0.182 +LJV C3 C10 C CH2 0 0.190 -0.696 -0.141 +LJV N1 N2 N NH1 0 1.040 0.276 0.532 +LJV C2 C11 C CR6 0 2.403 0.371 0.391 +LJV N N3 N N20 0 3.003 -0.513 -0.427 +LJV C1 C12 C CR6 0 4.333 -0.458 -0.603 +LJV C C13 C CH3 0 4.924 -1.483 -1.531 +LJV C13 C14 C CR16 0 3.114 1.362 1.084 +LJV C14 C15 C CR16 0 4.479 1.424 0.914 +LJV C15 C16 C CR6 0 5.103 0.510 0.067 +LJV C16 C17 C CSP 0 6.533 0.568 -0.116 +LJV N3 N4 N NSP 0 7.666 0.614 -0.261 +LJV H1 H1 H H 0 -7.113 0.565 0.415 +LJV H2 H2 H H 0 -5.683 -0.473 1.907 +LJV H3 H3 H H 0 -3.415 -1.201 2.415 +LJV H4 H4 H H 0 -4.064 1.190 -2.148 +LJV H5 H5 H H 0 -1.769 0.396 -1.517 +LJV H6 H6 H H 0 0.483 -1.599 0.110 +LJV H7 H7 H H 0 0.319 -0.607 -1.112 +LJV H8 H8 H H 0 0.644 0.846 1.074 +LJV H9 H9 H H 0 5.469 -1.040 -2.199 +LJV H10 H10 H H 0 4.215 -1.975 -1.972 +LJV H11 H11 H H 0 5.475 -2.098 -1.024 +LJV H12 H12 H H 0 2.670 1.969 1.652 +LJV H13 H13 H H 0 4.986 2.078 1.367 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LJV CL Cl(C[6a]C[6a]2) +LJV C8 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(Cl){1|H<1>,2|C<3>} +LJV C9 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]Cl)(H){1|C<3>,1|H<1>,1|N<3>} +LJV C10 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|Cl<1>,1|H<1>,3|C<3>} +LJV C11 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]H){1|O<1>,2|C<3>,3|H<1>} +LJV N2 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(H){1|C<4>,1|H<1>,3|C<3>} +LJV C12 C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(O){1|H<1>,2|C<3>} +LJV O O(C[6a]C[6a]N[6a]) +LJV C7 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Cl)(H){1|N<3>,2|C<3>,2|H<1>} +LJV C6 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{1|Cl<1>,1|C<4>,2|C<3>,2|H<1>} +LJV C5 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +LJV C4 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(CHHN){1|H<1>,2|C<3>} +LJV C3 C(C[6a]C[6a]2)(NC[6a]H)(H)2 +LJV N1 N(C[6a]C[6a]N[6a])(CC[6a]HH)(H) +LJV C2 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NCH){1|C<3>,1|C<4>,1|H<1>} +LJV N N[6a](C[6a]C[6a]C)(C[6a]C[6a]N){1|C<2>,1|C<3>,1|H<1>} +LJV C1 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CH3){1|C<3>,1|H<1>,1|N<3>} +LJV C C(C[6a]C[6a]N[6a])(H)3 +LJV C13 C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(H){1|C<2>,1|C<3>} +LJV C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,1|N<3>} +LJV C15 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(CN){1|C<3>,1|H<1>} +LJV C16 C(C[6a]C[6a]2)(N) +LJV N3 N(CC[6a]) +LJV H1 H(C[6a]C[6a]2) +LJV H2 H(C[6a]C[6a,6a]C[6a]) +LJV H3 H(N[6a]C[6a,6a]C[6a]) +LJV H4 H(C[6a]C[6a,6a]C[6a]) +LJV H5 H(C[6a]C[6a,6a]C[6a]) +LJV H6 H(CC[6a]HN) +LJV H7 H(CC[6a]HN) +LJV H8 H(NC[6a]C) +LJV H9 H(CC[6a]HH) +LJV H10 H(CC[6a]HH) +LJV H11 H(CC[6a]HH) +LJV H12 H(C[6a]C[6a]2) +LJV H13 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LJV C3 N1 SINGLE n 1.450 0.0100 1.450 0.0100 -LJV N1 C2 SINGLE n 1.362 0.0104 1.362 0.0104 -LJV C4 C3 SINGLE n 1.511 0.0100 1.511 0.0100 -LJV C2 N DOUBLE y 1.344 0.0100 1.344 0.0100 -LJV C2 C13 SINGLE y 1.396 0.0200 1.396 0.0200 -LJV N C1 SINGLE y 1.339 0.0100 1.339 0.0100 -LJV C12 O DOUBLE n 1.242 0.0172 1.242 0.0172 -LJV C13 C14 DOUBLE y 1.381 0.0100 1.381 0.0100 -LJV C1 C SINGLE n 1.497 0.0100 1.497 0.0100 -LJV C1 C15 DOUBLE y 1.376 0.0200 1.376 0.0200 -LJV C12 C4 SINGLE y 1.443 0.0100 1.443 0.0100 -LJV C5 C4 DOUBLE y 1.369 0.0106 1.369 0.0106 -LJV C14 C15 SINGLE y 1.392 0.0100 1.392 0.0100 -LJV C15 C16 SINGLE n 1.440 0.0102 1.440 0.0102 -LJV N2 C12 SINGLE y 1.357 0.0100 1.357 0.0100 -LJV C16 N3 TRIPLE n 1.149 0.0200 1.149 0.0200 -LJV C6 C5 SINGLE y 1.419 0.0175 1.419 0.0175 -LJV C11 N2 SINGLE y 1.379 0.0100 1.379 0.0100 -LJV C11 C6 DOUBLE y 1.403 0.0100 1.403 0.0100 -LJV C7 C6 SINGLE y 1.411 0.0154 1.411 0.0154 -LJV C10 C11 SINGLE y 1.397 0.0100 1.397 0.0100 -LJV C8 C7 DOUBLE y 1.365 0.0100 1.365 0.0100 -LJV C9 C10 DOUBLE y 1.372 0.0115 1.372 0.0115 -LJV C8 C9 SINGLE y 1.392 0.0100 1.392 0.0100 -LJV CL C8 SINGLE n 1.740 0.0100 1.740 0.0100 -LJV C9 H1 SINGLE n 1.082 0.0130 0.935 0.0100 -LJV C10 H2 SINGLE n 1.082 0.0130 0.933 0.0100 -LJV N2 H3 SINGLE n 1.016 0.0100 0.893 0.0200 -LJV C7 H4 SINGLE n 1.082 0.0130 0.941 0.0177 -LJV C5 H5 SINGLE n 1.082 0.0130 0.939 0.0158 -LJV C3 H6 SINGLE n 1.089 0.0100 0.980 0.0114 -LJV C3 H7 SINGLE n 1.089 0.0100 0.980 0.0114 -LJV N1 H8 SINGLE n 1.016 0.0100 0.877 0.0200 -LJV C H9 SINGLE n 1.089 0.0100 0.971 0.0138 -LJV C H10 SINGLE n 1.089 0.0100 0.971 0.0138 -LJV C H11 SINGLE n 1.089 0.0100 0.971 0.0138 -LJV C13 H12 SINGLE n 1.082 0.0130 0.945 0.0200 -LJV C14 H13 SINGLE n 1.082 0.0130 0.941 0.0168 +LJV C3 N1 SINGLE n 1.452 0.0100 1.452 0.0100 +LJV N1 C2 SINGLE n 1.367 0.0100 1.367 0.0100 +LJV C4 C3 SINGLE n 1.510 0.0100 1.510 0.0100 +LJV C2 N DOUBLE y 1.342 0.0100 1.342 0.0100 +LJV C2 C13 SINGLE y 1.400 0.0120 1.400 0.0120 +LJV N C1 SINGLE y 1.341 0.0100 1.341 0.0100 +LJV C12 O DOUBLE n 1.237 0.0126 1.237 0.0126 +LJV C13 C14 DOUBLE y 1.378 0.0100 1.378 0.0100 +LJV C1 C SINGLE n 1.502 0.0100 1.502 0.0100 +LJV C1 C15 DOUBLE y 1.407 0.0100 1.407 0.0100 +LJV C12 C4 SINGLE y 1.393 0.0140 1.393 0.0140 +LJV C5 C4 DOUBLE y 1.356 0.0178 1.356 0.0178 +LJV C14 C15 SINGLE y 1.396 0.0100 1.396 0.0100 +LJV C15 C16 SINGLE n 1.442 0.0100 1.442 0.0100 +LJV N2 C12 SINGLE y 1.356 0.0100 1.356 0.0100 +LJV C16 N3 TRIPLE n 1.143 0.0104 1.143 0.0104 +LJV C6 C5 SINGLE y 1.414 0.0138 1.414 0.0138 +LJV C11 N2 SINGLE y 1.381 0.0100 1.381 0.0100 +LJV C11 C6 DOUBLE y 1.403 0.0100 1.403 0.0100 +LJV C7 C6 SINGLE y 1.408 0.0100 1.408 0.0100 +LJV C10 C11 SINGLE y 1.398 0.0100 1.398 0.0100 +LJV C8 C7 DOUBLE y 1.366 0.0100 1.366 0.0100 +LJV C9 C10 DOUBLE y 1.371 0.0100 1.371 0.0100 +LJV C8 C9 SINGLE y 1.395 0.0106 1.395 0.0106 +LJV CL C8 SINGLE n 1.740 0.0100 1.740 0.0100 +LJV C9 H1 SINGLE n 1.085 0.0150 0.940 0.0115 +LJV C10 H2 SINGLE n 1.085 0.0150 0.941 0.0104 +LJV N2 H3 SINGLE n 1.013 0.0120 0.893 0.0200 +LJV C7 H4 SINGLE n 1.085 0.0150 0.940 0.0148 +LJV C5 H5 SINGLE n 1.085 0.0150 0.943 0.0200 +LJV C3 H6 SINGLE n 1.092 0.0100 0.982 0.0142 +LJV C3 H7 SINGLE n 1.092 0.0100 0.982 0.0142 +LJV N1 H8 SINGLE n 1.013 0.0120 0.877 0.0200 +LJV C H9 SINGLE n 1.092 0.0100 0.969 0.0191 +LJV C H10 SINGLE n 1.092 0.0100 0.969 0.0191 +LJV C H11 SINGLE n 1.092 0.0100 0.969 0.0191 +LJV C13 H12 SINGLE n 1.085 0.0150 0.942 0.0200 +LJV C14 H13 SINGLE n 1.085 0.0150 0.943 0.0163 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -112,68 +154,69 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LJV C7 C8 C9 122.002 1.50 -LJV C7 C8 CL 119.554 1.50 -LJV C9 C8 CL 118.444 1.50 -LJV C10 C9 C8 119.338 1.50 -LJV C10 C9 H1 120.302 1.50 -LJV C8 C9 H1 120.359 1.50 -LJV C11 C10 C9 119.884 1.50 -LJV C11 C10 H2 120.269 1.50 -LJV C9 C10 H2 119.847 1.50 -LJV N2 C11 C6 118.654 1.50 -LJV N2 C11 C10 120.789 1.50 -LJV C6 C11 C10 120.557 1.50 -LJV C12 N2 C11 124.913 1.50 -LJV C12 N2 H3 116.890 1.86 -LJV C11 N2 H3 118.197 1.50 -LJV O C12 C4 122.589 1.50 -LJV O C12 N2 119.569 1.50 -LJV C4 C12 N2 117.843 2.33 -LJV C6 C7 C8 119.270 1.50 -LJV C6 C7 H4 120.532 1.50 -LJV C8 C7 H4 120.198 1.50 -LJV C5 C6 C11 118.654 1.50 -LJV C5 C6 C7 122.397 1.50 -LJV C11 C6 C7 118.949 1.50 -LJV C4 C5 C6 121.084 1.50 -LJV C4 C5 H5 119.279 1.50 -LJV C6 C5 H5 119.637 1.50 -LJV C3 C4 C12 119.971 1.50 -LJV C3 C4 C5 121.178 1.50 -LJV C12 C4 C5 118.851 1.74 -LJV N1 C3 C4 113.671 1.99 -LJV N1 C3 H6 108.865 1.50 -LJV N1 C3 H7 108.865 1.50 -LJV C4 C3 H6 109.005 1.50 -LJV C4 C3 H7 109.005 1.50 -LJV H6 C3 H7 107.706 1.50 -LJV C3 N1 C2 124.170 1.50 -LJV C3 N1 H8 117.875 1.50 -LJV C2 N1 H8 117.955 1.50 -LJV N1 C2 N 115.859 1.87 -LJV N1 C2 C13 121.176 1.53 -LJV N C2 C13 122.966 1.50 -LJV C2 N C1 118.540 1.50 -LJV N C1 C 117.191 1.50 -LJV N C1 C15 120.269 1.50 -LJV C C1 C15 122.540 2.46 -LJV C1 C H9 109.472 1.50 -LJV C1 C H10 109.472 1.50 -LJV C1 C H11 109.472 1.50 -LJV H9 C H10 109.339 1.66 -LJV H9 C H11 109.339 1.66 -LJV H10 C H11 109.339 1.66 -LJV C2 C13 C14 118.284 1.50 -LJV C2 C13 H12 120.891 1.50 -LJV C14 C13 H12 120.824 1.50 -LJV C13 C14 C15 119.708 1.50 -LJV C13 C14 H13 120.174 1.50 -LJV C15 C14 H13 120.119 1.50 -LJV C1 C15 C14 120.233 1.50 -LJV C1 C15 C16 120.162 1.50 -LJV C14 C15 C16 119.605 1.50 -LJV C15 C16 N3 177.968 1.50 +LJV C7 C8 C9 121.881 1.50 +LJV C7 C8 CL 119.535 1.50 +LJV C9 C8 CL 118.583 1.50 +LJV C10 C9 C8 119.390 1.50 +LJV C10 C9 H1 120.292 1.50 +LJV C8 C9 H1 120.318 1.50 +LJV C11 C10 C9 120.168 1.50 +LJV C11 C10 H2 120.126 1.50 +LJV C9 C10 H2 119.706 1.50 +LJV N2 C11 C6 118.497 1.50 +LJV N2 C11 C10 121.287 1.50 +LJV C6 C11 C10 120.216 1.96 +LJV C12 N2 C11 124.879 1.50 +LJV C12 N2 H3 116.959 2.86 +LJV C11 N2 H3 118.162 2.30 +LJV O C12 C4 122.592 1.50 +LJV O C12 N2 120.133 1.50 +LJV C4 C12 N2 117.275 1.50 +LJV C6 C7 C8 119.287 1.50 +LJV C6 C7 H4 120.534 1.50 +LJV C8 C7 H4 120.179 1.50 +LJV C5 C6 C11 119.568 3.00 +LJV C5 C6 C7 121.374 1.96 +LJV C11 C6 C7 119.058 1.50 +LJV C4 C5 C6 120.985 1.50 +LJV C4 C5 H5 119.370 1.50 +LJV C6 C5 H5 119.646 1.50 +LJV C3 C4 C12 120.624 2.17 +LJV C3 C4 C5 120.579 3.00 +LJV C12 C4 C5 118.797 2.79 +LJV N1 C3 C4 113.194 3.00 +LJV N1 C3 H6 108.973 1.50 +LJV N1 C3 H7 108.973 1.50 +LJV C4 C3 H6 109.011 1.50 +LJV C4 C3 H7 109.011 1.50 +LJV H6 C3 H7 107.761 1.50 +LJV C3 N1 C2 123.765 1.71 +LJV C3 N1 H8 117.976 1.80 +LJV C2 N1 H8 118.260 2.24 +LJV N1 C2 N 116.074 1.93 +LJV N1 C2 C13 121.050 2.15 +LJV N C2 C13 122.876 1.50 +LJV C2 N C1 118.464 1.50 +LJV N C1 C 116.165 3.00 +LJV N C1 C15 120.612 1.50 +LJV C C1 C15 123.223 1.50 +LJV C1 C H9 109.472 1.50 +LJV C1 C H10 109.472 1.50 +LJV C1 C H11 109.472 1.50 +LJV H9 C H10 109.327 3.00 +LJV H9 C H11 109.327 3.00 +LJV H10 C H11 109.327 3.00 +LJV C2 C13 C14 118.141 1.50 +LJV C2 C13 H12 120.941 1.50 +LJV C14 C13 H12 120.912 1.50 +LJV C13 C14 C15 119.725 1.50 +LJV C13 C14 H13 120.103 1.50 +LJV C15 C14 H13 120.172 1.50 +LJV C1 C15 C14 120.188 1.50 +LJV C1 C15 C16 120.263 1.50 +LJV C14 C15 C16 119.549 1.50 +LJV C15 C16 N3 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -184,85 +227,117 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LJV const_35 C3 C4 C5 C6 180.000 10.0 2 -LJV sp2_sp3_8 C12 C4 C3 N1 -90.000 10.0 6 -LJV sp2_sp3_2 C2 N1 C3 C4 120.000 10.0 6 -LJV sp2_sp2_3 N C2 N1 C3 0.000 5.0 2 -LJV const_42 N1 C2 N C1 180.000 10.0 2 -LJV const_58 C14 C13 C2 N1 180.000 10.0 2 -LJV const_44 C C1 N C2 180.000 10.0 2 -LJV sp2_sp3_13 N C1 C H9 150.000 10.0 6 -LJV const_48 C C1 C15 C16 0.000 10.0 2 -LJV const_53 C2 C13 C14 C15 0.000 10.0 2 -LJV const_50 C13 C14 C15 C16 180.000 10.0 2 -LJV const_63 CL C8 C9 C10 180.000 10.0 2 -LJV const_sp2_sp2_2 C6 C7 C8 CL 180.000 5.0 2 -LJV other_tor_1 N3 C16 C15 C1 90.000 10.0 1 -LJV const_17 C11 C10 C9 C8 0.000 10.0 2 -LJV const_14 C9 C10 C11 N2 180.000 10.0 2 -LJV const_21 C6 C11 N2 C12 0.000 10.0 2 -LJV const_sp2_sp2_9 N2 C11 C6 C5 0.000 5.0 2 -LJV const_27 O C12 N2 C11 180.000 10.0 2 -LJV const_32 O C12 C4 C3 0.000 10.0 2 -LJV const_sp2_sp2_7 C5 C6 C7 C8 180.000 5.0 2 -LJV const_37 C4 C5 C6 C11 0.000 10.0 2 +LJV const_0 C3 C4 C5 C6 180.000 0.0 1 +LJV sp2_sp3_1 C12 C4 C3 N1 -90.000 20.0 6 +LJV sp2_sp3_2 C2 N1 C3 C4 120.000 20.0 6 +LJV sp2_sp2_1 N C2 N1 C3 0.000 5.0 2 +LJV const_1 N1 C2 N C1 180.000 0.0 1 +LJV const_2 C14 C13 C2 N1 180.000 0.0 1 +LJV const_3 C C1 N C2 180.000 0.0 1 +LJV sp2_sp3_3 N C1 C H9 150.000 20.0 6 +LJV const_4 C C1 C15 C16 0.000 0.0 1 +LJV const_5 C2 C13 C14 C15 0.000 0.0 1 +LJV const_6 C13 C14 C15 C16 180.000 0.0 1 +LJV const_7 CL C8 C9 C10 180.000 0.0 1 +LJV const_8 C6 C7 C8 CL 180.000 0.0 1 +LJV const_9 C11 C10 C9 C8 0.000 0.0 1 +LJV const_10 C9 C10 C11 N2 180.000 0.0 1 +LJV const_11 C6 C11 N2 C12 0.000 0.0 1 +LJV const_12 N2 C11 C6 C5 0.000 0.0 1 +LJV const_13 O C12 N2 C11 180.000 0.0 1 +LJV const_14 O C12 C4 C3 0.000 0.0 1 +LJV const_15 C5 C6 C7 C8 180.000 0.0 1 +LJV const_16 C4 C5 C6 C11 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -LJV plan-1 C10 0.020 -LJV plan-1 C11 0.020 -LJV plan-1 C12 0.020 -LJV plan-1 C3 0.020 -LJV plan-1 C4 0.020 -LJV plan-1 C5 0.020 -LJV plan-1 C6 0.020 -LJV plan-1 C7 0.020 -LJV plan-1 C8 0.020 -LJV plan-1 C9 0.020 -LJV plan-1 CL 0.020 -LJV plan-1 H1 0.020 -LJV plan-1 H2 0.020 -LJV plan-1 H3 0.020 -LJV plan-1 H4 0.020 -LJV plan-1 H5 0.020 -LJV plan-1 N2 0.020 -LJV plan-1 O 0.020 -LJV plan-2 C 0.020 -LJV plan-2 C1 0.020 -LJV plan-2 C13 0.020 -LJV plan-2 C14 0.020 -LJV plan-2 C15 0.020 -LJV plan-2 C16 0.020 -LJV plan-2 C2 0.020 -LJV plan-2 H12 0.020 -LJV plan-2 H13 0.020 -LJV plan-2 N 0.020 -LJV plan-2 N1 0.020 -LJV plan-3 C2 0.020 -LJV plan-3 C3 0.020 -LJV plan-3 H8 0.020 -LJV plan-3 N1 0.020 +LJV plan-1 C10 0.020 +LJV plan-1 C11 0.020 +LJV plan-1 C12 0.020 +LJV plan-1 C3 0.020 +LJV plan-1 C4 0.020 +LJV plan-1 C5 0.020 +LJV plan-1 C6 0.020 +LJV plan-1 C7 0.020 +LJV plan-1 H3 0.020 +LJV plan-1 H5 0.020 +LJV plan-1 N2 0.020 +LJV plan-1 O 0.020 +LJV plan-2 C 0.020 +LJV plan-2 C1 0.020 +LJV plan-2 C13 0.020 +LJV plan-2 C14 0.020 +LJV plan-2 C15 0.020 +LJV plan-2 C16 0.020 +LJV plan-2 C2 0.020 +LJV plan-2 H12 0.020 +LJV plan-2 H13 0.020 +LJV plan-2 N 0.020 +LJV plan-2 N1 0.020 +LJV plan-3 C10 0.020 +LJV plan-3 C11 0.020 +LJV plan-3 C5 0.020 +LJV plan-3 C6 0.020 +LJV plan-3 C7 0.020 +LJV plan-3 C8 0.020 +LJV plan-3 C9 0.020 +LJV plan-3 CL 0.020 +LJV plan-3 H1 0.020 +LJV plan-3 H2 0.020 +LJV plan-3 H4 0.020 +LJV plan-3 N2 0.020 +LJV plan-4 C2 0.020 +LJV plan-4 C3 0.020 +LJV plan-4 H8 0.020 +LJV plan-4 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LJV ring-1 C11 YES +LJV ring-1 N2 YES +LJV ring-1 C12 YES +LJV ring-1 C6 YES +LJV ring-1 C5 YES +LJV ring-1 C4 YES +LJV ring-2 C2 YES +LJV ring-2 N YES +LJV ring-2 C1 YES +LJV ring-2 C13 YES +LJV ring-2 C14 YES +LJV ring-2 C15 YES +LJV ring-3 C8 YES +LJV ring-3 C9 YES +LJV ring-3 C10 YES +LJV ring-3 C11 YES +LJV ring-3 C7 YES +LJV ring-3 C6 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -LJV SMILES ACDLabs 12.01 Clc2ccc1NC(=O)C(=Cc1c2)CNc3nc(C)c(cc3)C#N -LJV InChI InChI 1.03 InChI=1S/C17H13ClN4O/c1-10-11(8-19)2-5-16(21-10)20-9-13-6-12-7-14(18)3-4-15(12)22-17(13)23/h2-7H,9H2,1H3,(H,20,21)(H,22,23) -LJV InChIKey InChI 1.03 BPIFALCAPCGTGS-UHFFFAOYSA-N -LJV SMILES_CANONICAL CACTVS 3.385 Cc1nc(NCC2=Cc3cc(Cl)ccc3NC2=O)ccc1C#N -LJV SMILES CACTVS 3.385 Cc1nc(NCC2=Cc3cc(Cl)ccc3NC2=O)ccc1C#N -LJV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1c(ccc(n1)NCC2=Cc3cc(ccc3NC2=O)Cl)C#N -LJV SMILES "OpenEye OEToolkits" 2.0.7 Cc1c(ccc(n1)NCC2=Cc3cc(ccc3NC2=O)Cl)C#N +LJV SMILES ACDLabs 12.01 "Clc2ccc1NC(=O)C(=Cc1c2)CNc3nc(C)c(cc3)C#N" +LJV InChI InChI 1.03 "InChI=1S/C17H13ClN4O/c1-10-11(8-19)2-5-16(21-10)20-9-13-6-12-7-14(18)3-4-15(12)22-17(13)23/h2-7H,9H2,1H3,(H,20,21)(H,22,23)" +LJV InChIKey InChI 1.03 BPIFALCAPCGTGS-UHFFFAOYSA-N +LJV SMILES_CANONICAL CACTVS 3.385 "Cc1nc(NCC2=Cc3cc(Cl)ccc3NC2=O)ccc1C#N" +LJV SMILES CACTVS 3.385 "Cc1nc(NCC2=Cc3cc(Cl)ccc3NC2=O)ccc1C#N" +LJV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(ccc(n1)NCC2=Cc3cc(ccc3NC2=O)Cl)C#N" +LJV SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(ccc(n1)NCC2=Cc3cc(ccc3NC2=O)Cl)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -LJV acedrg 243 "dictionary generator" -LJV acedrg_database 11 "data source" -LJV rdkit 2017.03.2 "Chemoinformatics tool" -LJV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LJV acedrg 326 "dictionary generator" +LJV acedrg_database 12 "data source" +LJV rdkit 2023.03.3 "Chemoinformatics tool" +LJV servalcat 0.4.120 'optimization tool' diff --git a/l/LJY.cif b/l/LJY.cif index 4fe5c3868..557c17a44 100644 --- a/l/LJY.cif +++ b/l/LJY.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,107 +7,152 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -LJY LJY 4-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methoxybenzonitrile NON-POLYMER 38 24 . -# +LJY LJY "4-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methoxybenzonitrile" NON-POLYMER 38 24 . + data_comp_LJY -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LJY C1 C CH3 0 -16.497 -4.922 32.604 -LJY C2 C CR6 0 -16.800 -5.810 34.832 -LJY C3 C CR6 0 -16.496 -6.988 35.550 -LJY C4 C CR16 0 -16.294 -6.925 36.930 -LJY C5 C CR16 0 -16.391 -5.723 37.603 -LJY C6 C CR6 0 -16.703 -4.549 36.903 -LJY CL CL CL 0 -24.752 -3.273 37.405 -LJY C15 C CR6 0 -23.366 -3.767 38.334 -LJY C14 C CR16 0 -23.560 -4.649 39.398 -LJY C13 C CR16 0 -22.479 -5.055 40.149 -LJY C16 C CR16 0 -22.127 -3.286 38.006 -LJY C10 C CR66 0 -21.002 -3.694 38.768 -LJY C11 C CR66 0 -21.196 -4.583 39.842 -LJY N2 N NR6 0 -20.095 -4.973 40.577 -LJY C12 C CR6 0 -18.819 -4.560 40.343 -LJY O2 O O 0 -17.902 -4.979 41.073 -LJY C9 C CR16 0 -19.676 -3.236 38.489 -LJY C8 C CR6 0 -18.599 -3.648 39.238 -LJY C7 C CH2 0 -17.208 -3.138 38.922 -LJY N1 N NH1 0 -16.798 -3.323 37.542 -LJY C17 C CR16 0 -16.904 -4.601 35.511 -LJY O1 O O2 0 -16.993 -5.935 33.480 -LJY C18 C CSP 0 -16.391 -8.250 34.865 -LJY N3 N NSP 0 -16.309 -9.276 34.356 -LJY H1 H H 0 -15.616 -4.637 32.898 -LJY H2 H H 0 -17.103 -4.163 32.614 -LJY H3 H H 0 -16.438 -5.277 31.702 -LJY H4 H H 0 -16.089 -7.710 37.407 -LJY H5 H H 0 -16.251 -5.696 38.532 -LJY H6 H H 0 -24.417 -4.963 39.601 -LJY H7 H H 0 -22.604 -5.645 40.861 -LJY H8 H H 0 -22.026 -2.693 37.283 -LJY H9 H H 0 -20.220 -5.539 41.259 -LJY H10 H H 0 -19.534 -2.643 37.776 -LJY H11 H H 0 -16.556 -3.581 39.502 -LJY H12 H H 0 -17.175 -2.180 39.125 -LJY H13 H H 0 -16.593 -2.612 37.082 -LJY H14 H H 0 -17.109 -3.814 35.037 +LJY C1 C1 C CH3 0 4.881 -1.934 2.495 +LJY C2 C2 C CR6 0 4.085 -1.669 0.114 +LJY C3 C3 C CR6 0 4.496 -1.969 -1.188 +LJY C4 C4 C CR16 0 3.686 -1.609 -2.268 +LJY C5 C5 C CR16 0 2.489 -0.963 -2.048 +LJY C6 C6 C CR6 0 2.075 -0.661 -0.753 +LJY CL CL1 CL CL 0 -7.476 -0.155 0.099 +LJY C15 C7 C CR6 0 -6.001 0.764 0.016 +LJY C14 C8 C CR16 0 -6.079 2.123 -0.294 +LJY C13 C9 C CR16 0 -4.927 2.865 -0.364 +LJY C16 C10 C CR16 0 -4.807 0.144 0.253 +LJY C10 C11 C CR66 0 -3.619 0.895 0.184 +LJY C11 C12 C CR66 0 -3.690 2.259 -0.126 +LJY N2 N1 N NH1 0 -2.509 2.967 -0.187 +LJY C12 C13 C CR6 0 -1.281 2.435 0.034 +LJY O2 O1 O O 0 -0.278 3.156 -0.046 +LJY C9 C14 C CR16 0 -2.348 0.323 0.417 +LJY C8 C15 C CR6 0 -1.209 1.072 0.348 +LJY C7 C16 C CH2 0 0.132 0.419 0.600 +LJY N1 N2 N NH1 0 0.830 0.003 -0.613 +LJY C17 C17 C CR16 0 2.880 -1.021 0.325 +LJY O1 O2 O O 0 4.975 -2.079 1.075 +LJY C18 C18 C CSP 0 5.744 -2.641 -1.398 +LJY N3 N3 N NSP 0 6.740 -3.177 -1.566 +LJY H1 H1 H H 0 4.836 -0.991 2.721 +LJY H2 H2 H H 0 5.662 -2.331 2.913 +LJY H3 H3 H H 0 4.080 -2.382 2.813 +LJY H4 H4 H H 0 3.959 -1.808 -3.147 +LJY H5 H5 H H 0 1.948 -0.724 -2.781 +LJY H6 H6 H H 0 -6.913 2.527 -0.453 +LJY H7 H7 H H 0 -4.973 3.781 -0.572 +LJY H8 H8 H H 0 -4.783 -0.772 0.460 +LJY H9 H9 H H 0 -2.546 3.837 -0.384 +LJY H10 H10 H H 0 -2.285 -0.594 0.627 +LJY H11 H11 H H 0 0.706 1.045 1.092 +LJY H12 H12 H H 0 0.006 -0.370 1.172 +LJY H13 H13 H H 0 0.409 0.199 -1.351 +LJY H14 H14 H H 0 2.609 -0.822 1.200 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LJY C1 C(OC[6a])(H)3 +LJY C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,1|H<1>,1|N<3>} +LJY C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN){1|C<3>,2|H<1>} +LJY C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|N<3>,1|O<2>} +LJY C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +LJY C6 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|H<1>,1|O<2>} +LJY CL Cl(C[6a]C[6a]2) +LJY C15 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(Cl){1|H<1>,2|C<3>} +LJY C14 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]Cl)(H){1|C<3>,1|H<1>,1|N<3>} +LJY C13 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|Cl<1>,1|H<1>,3|C<3>} +LJY C16 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Cl)(H){1|N<3>,2|C<3>,2|H<1>} +LJY C10 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{1|Cl<1>,1|C<4>,2|C<3>,2|H<1>} +LJY C11 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]H){1|O<1>,2|C<3>,3|H<1>} +LJY N2 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(H){1|C<4>,1|H<1>,3|C<3>} +LJY C12 C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(O){1|H<1>,2|C<3>} +LJY O2 O(C[6a]C[6a]N[6a]) +LJY C9 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +LJY C8 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(CHHN){1|H<1>,2|C<3>} +LJY C7 C(C[6a]C[6a]2)(NC[6a]H)(H)2 +LJY N1 N(C[6a]C[6a]2)(CC[6a]HH)(H) +LJY C17 C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +LJY O1 O(C[6a]C[6a]2)(CH3) +LJY C18 C(C[6a]C[6a]2)(N) +LJY N3 N(CC[6a]) +LJY H1 H(CHHO) +LJY H2 H(CHHO) +LJY H3 H(CHHO) +LJY H4 H(C[6a]C[6a]2) +LJY H5 H(C[6a]C[6a]2) +LJY H6 H(C[6a]C[6a]2) +LJY H7 H(C[6a]C[6a,6a]C[6a]) +LJY H8 H(C[6a]C[6a,6a]C[6a]) +LJY H9 H(N[6a]C[6a,6a]C[6a]) +LJY H10 H(C[6a]C[6a,6a]C[6a]) +LJY H11 H(CC[6a]HN) +LJY H12 H(CC[6a]HN) +LJY H13 H(NC[6a]C) +LJY H14 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LJY C1 O1 SINGLE n 1.424 0.0117 1.424 0.0117 -LJY C2 O1 SINGLE n 1.367 0.0100 1.367 0.0100 -LJY C18 N3 TRIPLE n 1.149 0.0200 1.149 0.0200 -LJY C3 C18 SINGLE n 1.438 0.0100 1.438 0.0100 -LJY C2 C3 DOUBLE y 1.405 0.0100 1.405 0.0100 -LJY C2 C17 SINGLE y 1.386 0.0100 1.386 0.0100 -LJY C3 C4 SINGLE y 1.392 0.0100 1.392 0.0100 -LJY C6 C17 DOUBLE y 1.403 0.0121 1.403 0.0121 -LJY CL C15 SINGLE n 1.740 0.0100 1.740 0.0100 -LJY C4 C5 DOUBLE y 1.377 0.0100 1.377 0.0100 -LJY C5 C6 SINGLE y 1.395 0.0124 1.395 0.0124 -LJY C6 N1 SINGLE n 1.379 0.0131 1.379 0.0131 -LJY C15 C16 DOUBLE y 1.365 0.0100 1.365 0.0100 -LJY C16 C10 SINGLE y 1.411 0.0154 1.411 0.0154 -LJY C7 N1 SINGLE n 1.448 0.0127 1.448 0.0127 -LJY C15 C14 SINGLE y 1.392 0.0100 1.392 0.0100 -LJY C10 C9 SINGLE y 1.419 0.0175 1.419 0.0175 -LJY C9 C8 DOUBLE y 1.369 0.0106 1.369 0.0106 -LJY C10 C11 DOUBLE y 1.403 0.0100 1.403 0.0100 -LJY C8 C7 SINGLE n 1.511 0.0100 1.511 0.0100 -LJY C14 C13 DOUBLE y 1.372 0.0115 1.372 0.0115 -LJY C12 C8 SINGLE y 1.443 0.0100 1.443 0.0100 -LJY C13 C11 SINGLE y 1.397 0.0100 1.397 0.0100 -LJY C11 N2 SINGLE y 1.379 0.0100 1.379 0.0100 -LJY N2 C12 SINGLE y 1.357 0.0100 1.357 0.0100 -LJY C12 O2 DOUBLE n 1.242 0.0172 1.242 0.0172 -LJY C1 H1 SINGLE n 1.089 0.0100 0.971 0.0157 -LJY C1 H2 SINGLE n 1.089 0.0100 0.971 0.0157 -LJY C1 H3 SINGLE n 1.089 0.0100 0.971 0.0157 -LJY C4 H4 SINGLE n 1.082 0.0130 0.941 0.0168 -LJY C5 H5 SINGLE n 1.082 0.0130 0.941 0.0138 -LJY C14 H6 SINGLE n 1.082 0.0130 0.935 0.0100 -LJY C13 H7 SINGLE n 1.082 0.0130 0.933 0.0100 -LJY C16 H8 SINGLE n 1.082 0.0130 0.941 0.0177 -LJY N2 H9 SINGLE n 1.016 0.0100 0.893 0.0200 -LJY C9 H10 SINGLE n 1.082 0.0130 0.939 0.0158 -LJY C7 H11 SINGLE n 1.089 0.0100 0.980 0.0114 -LJY C7 H12 SINGLE n 1.089 0.0100 0.980 0.0114 -LJY N1 H13 SINGLE n 1.016 0.0100 0.871 0.0200 -LJY C17 H14 SINGLE n 1.082 0.0130 0.942 0.0200 +LJY C1 O1 SINGLE n 1.424 0.0142 1.424 0.0142 +LJY C2 O1 SINGLE n 1.366 0.0100 1.366 0.0100 +LJY C18 N3 TRIPLE n 1.143 0.0104 1.143 0.0104 +LJY C3 C18 SINGLE n 1.433 0.0100 1.433 0.0100 +LJY C2 C3 DOUBLE y 1.399 0.0100 1.399 0.0100 +LJY C2 C17 SINGLE y 1.379 0.0100 1.379 0.0100 +LJY C3 C4 SINGLE y 1.399 0.0100 1.399 0.0100 +LJY C6 C17 DOUBLE y 1.387 0.0100 1.387 0.0100 +LJY CL C15 SINGLE n 1.740 0.0100 1.740 0.0100 +LJY C4 C5 DOUBLE y 1.378 0.0104 1.378 0.0104 +LJY C5 C6 SINGLE y 1.390 0.0100 1.390 0.0100 +LJY C6 N1 SINGLE n 1.382 0.0200 1.382 0.0200 +LJY C15 C16 DOUBLE y 1.366 0.0100 1.366 0.0100 +LJY C16 C10 SINGLE y 1.408 0.0100 1.408 0.0100 +LJY C7 N1 SINGLE n 1.451 0.0148 1.451 0.0148 +LJY C15 C14 SINGLE y 1.395 0.0106 1.395 0.0106 +LJY C10 C9 SINGLE y 1.414 0.0138 1.414 0.0138 +LJY C9 C8 DOUBLE y 1.356 0.0178 1.356 0.0178 +LJY C10 C11 DOUBLE y 1.403 0.0100 1.403 0.0100 +LJY C8 C7 SINGLE n 1.510 0.0100 1.510 0.0100 +LJY C14 C13 DOUBLE y 1.371 0.0100 1.371 0.0100 +LJY C12 C8 SINGLE y 1.393 0.0140 1.393 0.0140 +LJY C13 C11 SINGLE y 1.398 0.0100 1.398 0.0100 +LJY C11 N2 SINGLE y 1.381 0.0100 1.381 0.0100 +LJY N2 C12 SINGLE y 1.356 0.0100 1.356 0.0100 +LJY C12 O2 DOUBLE n 1.237 0.0126 1.237 0.0126 +LJY C1 H1 SINGLE n 1.092 0.0100 0.971 0.0159 +LJY C1 H2 SINGLE n 1.092 0.0100 0.971 0.0159 +LJY C1 H3 SINGLE n 1.092 0.0100 0.971 0.0159 +LJY C4 H4 SINGLE n 1.085 0.0150 0.942 0.0200 +LJY C5 H5 SINGLE n 1.085 0.0150 0.942 0.0140 +LJY C14 H6 SINGLE n 1.085 0.0150 0.940 0.0115 +LJY C13 H7 SINGLE n 1.085 0.0150 0.941 0.0104 +LJY C16 H8 SINGLE n 1.085 0.0150 0.940 0.0148 +LJY N2 H9 SINGLE n 1.013 0.0120 0.893 0.0200 +LJY C9 H10 SINGLE n 1.085 0.0150 0.943 0.0200 +LJY C7 H11 SINGLE n 1.092 0.0100 0.982 0.0142 +LJY C7 H12 SINGLE n 1.092 0.0100 0.982 0.0142 +LJY N1 H13 SINGLE n 1.013 0.0120 0.869 0.0200 +LJY C17 H14 SINGLE n 1.085 0.0150 0.940 0.0192 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -116,71 +160,72 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LJY O1 C1 H1 109.428 1.50 -LJY O1 C1 H2 109.428 1.50 -LJY O1 C1 H3 109.428 1.50 -LJY H1 C1 H2 109.509 1.50 -LJY H1 C1 H3 109.509 1.50 -LJY H2 C1 H3 109.509 1.50 -LJY O1 C2 C3 116.925 1.50 -LJY O1 C2 C17 123.294 1.50 -LJY C3 C2 C17 119.781 1.50 -LJY C18 C3 C2 119.966 1.50 -LJY C18 C3 C4 120.614 1.50 -LJY C2 C3 C4 119.420 1.50 -LJY C3 C4 C5 120.058 1.50 -LJY C3 C4 H4 119.970 1.50 -LJY C5 C4 H4 119.972 1.50 -LJY C4 C5 C6 120.173 1.50 -LJY C4 C5 H5 120.014 1.50 -LJY C6 C5 H5 119.813 1.50 -LJY C17 C6 C5 120.439 1.50 -LJY C17 C6 N1 119.842 1.76 -LJY C5 C6 N1 119.719 1.76 -LJY CL C15 C16 119.554 1.50 -LJY CL C15 C14 118.444 1.50 -LJY C16 C15 C14 122.002 1.50 -LJY C15 C14 C13 119.338 1.50 -LJY C15 C14 H6 120.359 1.50 -LJY C13 C14 H6 120.302 1.50 -LJY C14 C13 C11 119.884 1.50 -LJY C14 C13 H7 119.847 1.50 -LJY C11 C13 H7 120.269 1.50 -LJY C15 C16 C10 119.270 1.50 -LJY C15 C16 H8 120.198 1.50 -LJY C10 C16 H8 120.532 1.50 -LJY C16 C10 C9 122.397 1.50 -LJY C16 C10 C11 118.949 1.50 -LJY C9 C10 C11 118.654 1.50 -LJY C10 C11 C13 120.557 1.50 -LJY C10 C11 N2 118.654 1.50 -LJY C13 C11 N2 120.789 1.50 -LJY C11 N2 C12 124.913 1.50 -LJY C11 N2 H9 118.197 1.50 -LJY C12 N2 H9 116.890 1.86 -LJY C8 C12 N2 117.843 2.33 -LJY C8 C12 O2 122.589 1.50 -LJY N2 C12 O2 119.569 1.50 -LJY C10 C9 C8 121.084 1.50 -LJY C10 C9 H10 119.637 1.50 -LJY C8 C9 H10 119.279 1.50 -LJY C9 C8 C7 121.178 1.50 -LJY C9 C8 C12 118.851 1.74 -LJY C7 C8 C12 119.971 1.50 -LJY N1 C7 C8 113.671 1.99 -LJY N1 C7 H11 108.755 1.50 -LJY N1 C7 H12 108.755 1.50 -LJY C8 C7 H11 109.005 1.50 -LJY C8 C7 H12 109.005 1.50 -LJY H11 C7 H12 107.706 1.50 -LJY C6 N1 C7 122.731 1.93 -LJY C6 N1 H13 118.468 1.50 -LJY C7 N1 H13 118.801 1.50 -LJY C2 C17 C6 120.128 1.50 -LJY C2 C17 H14 119.603 1.50 -LJY C6 C17 H14 120.268 1.50 -LJY C1 O1 C2 118.009 1.50 -LJY N3 C18 C3 177.968 1.50 +LJY O1 C1 H1 109.437 1.50 +LJY O1 C1 H2 109.437 1.50 +LJY O1 C1 H3 109.437 1.50 +LJY H1 C1 H2 109.501 1.55 +LJY H1 C1 H3 109.501 1.55 +LJY H2 C1 H3 109.501 1.55 +LJY O1 C2 C3 116.295 3.00 +LJY O1 C2 C17 123.857 1.50 +LJY C3 C2 C17 119.847 1.50 +LJY C18 C3 C2 119.546 1.50 +LJY C18 C3 C4 120.823 1.50 +LJY C2 C3 C4 119.631 1.50 +LJY C3 C4 C5 120.136 1.50 +LJY C3 C4 H4 119.850 2.11 +LJY C5 C4 H4 120.014 1.50 +LJY C4 C5 C6 120.142 1.50 +LJY C4 C5 H5 120.041 1.50 +LJY C6 C5 H5 119.818 1.50 +LJY C17 C6 C5 120.286 1.50 +LJY C17 C6 N1 119.913 3.00 +LJY C5 C6 N1 119.801 2.80 +LJY CL C15 C16 119.535 1.50 +LJY CL C15 C14 118.583 1.50 +LJY C16 C15 C14 121.881 1.50 +LJY C15 C14 C13 119.390 1.50 +LJY C15 C14 H6 120.318 1.50 +LJY C13 C14 H6 120.292 1.50 +LJY C14 C13 C11 120.168 1.50 +LJY C14 C13 H7 119.706 1.50 +LJY C11 C13 H7 120.126 1.50 +LJY C15 C16 C10 119.287 1.50 +LJY C15 C16 H8 120.179 1.50 +LJY C10 C16 H8 120.534 1.50 +LJY C16 C10 C9 121.374 1.96 +LJY C16 C10 C11 119.058 1.50 +LJY C9 C10 C11 119.568 3.00 +LJY C10 C11 C13 120.216 1.96 +LJY C10 C11 N2 118.497 1.50 +LJY C13 C11 N2 121.287 1.50 +LJY C11 N2 C12 124.879 1.50 +LJY C11 N2 H9 118.162 2.30 +LJY C12 N2 H9 116.959 2.86 +LJY C8 C12 N2 117.275 1.50 +LJY C8 C12 O2 122.592 1.50 +LJY N2 C12 O2 120.133 1.50 +LJY C10 C9 C8 120.985 1.50 +LJY C10 C9 H10 119.646 1.50 +LJY C8 C9 H10 119.370 1.50 +LJY C9 C8 C7 120.579 3.00 +LJY C9 C8 C12 118.797 2.79 +LJY C7 C8 C12 120.624 2.17 +LJY N1 C7 C8 113.194 3.00 +LJY N1 C7 H11 108.827 1.50 +LJY N1 C7 H12 108.827 1.50 +LJY C8 C7 H11 109.011 1.50 +LJY C8 C7 H12 109.011 1.50 +LJY H11 C7 H12 107.761 1.50 +LJY C6 N1 C7 123.724 3.00 +LJY C6 N1 H13 118.011 3.00 +LJY C7 N1 H13 118.266 3.00 +LJY C2 C17 C6 119.958 1.50 +LJY C2 C17 H14 119.757 1.50 +LJY C6 C17 H14 120.285 1.50 +LJY C1 O1 C2 117.934 2.75 +LJY N3 C18 C3 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -191,87 +236,119 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LJY sp3_sp3_2 H1 C1 O1 C2 -60.000 10.0 3 -LJY const_27 C9 C10 C16 C15 180.000 10.0 2 -LJY const_29 C16 C10 C11 C13 0.000 10.0 2 -LJY const_sp2_sp2_3 C16 C10 C9 C8 180.000 5.0 2 -LJY const_17 C10 C11 N2 C12 0.000 10.0 2 -LJY const_15 O2 C12 N2 C11 180.000 10.0 2 -LJY const_12 O2 C12 C8 C7 0.000 10.0 2 -LJY const_sp2_sp2_7 C7 C8 C9 C10 180.000 5.0 2 -LJY sp2_sp3_8 C9 C8 C7 N1 -90.000 10.0 6 -LJY sp2_sp3_2 C6 N1 C7 C8 120.000 10.0 6 -LJY const_44 O1 C2 C3 C18 0.000 10.0 2 -LJY const_62 C6 C17 C2 O1 180.000 10.0 2 -LJY sp2_sp2_1 C3 C2 O1 C1 180.000 5.0 2 -LJY other_tor_1 N3 C18 C3 C2 90.000 10.0 1 -LJY const_47 C18 C3 C4 C5 180.000 10.0 2 -LJY const_49 C3 C4 C5 C6 0.000 10.0 2 -LJY const_54 C4 C5 C6 N1 180.000 10.0 2 -LJY sp2_sp2_3 C17 C6 N1 C7 180.000 5.0 2 -LJY const_58 C2 C17 C6 N1 180.000 10.0 2 -LJY const_23 CL C15 C16 C10 180.000 10.0 2 -LJY const_66 C13 C14 C15 CL 180.000 10.0 2 -LJY const_37 C11 C13 C14 C15 0.000 10.0 2 -LJY const_33 C10 C11 C13 C14 0.000 10.0 2 +LJY sp2_sp3_1 H1 C1 O1 C2 -60.000 20.0 3 +LJY const_0 C9 C10 C16 C15 180.000 0.0 1 +LJY const_1 C16 C10 C11 C13 0.000 0.0 1 +LJY const_2 C16 C10 C9 C8 180.000 0.0 1 +LJY const_3 C10 C11 N2 C12 0.000 0.0 1 +LJY const_4 O2 C12 N2 C11 180.000 0.0 1 +LJY const_5 O2 C12 C8 C7 0.000 0.0 1 +LJY const_6 C7 C8 C9 C10 180.000 0.0 1 +LJY sp2_sp3_2 C9 C8 C7 N1 -90.000 20.0 6 +LJY sp2_sp3_3 C6 N1 C7 C8 120.000 20.0 6 +LJY const_7 O1 C2 C3 C18 0.000 0.0 1 +LJY const_8 C6 C17 C2 O1 180.000 0.0 1 +LJY sp2_sp2_1 C3 C2 O1 C1 180.000 5.0 2 +LJY const_9 C18 C3 C4 C5 180.000 0.0 1 +LJY const_10 C3 C4 C5 C6 0.000 0.0 1 +LJY const_11 C4 C5 C6 N1 180.000 0.0 1 +LJY sp2_sp2_2 C17 C6 N1 C7 180.000 5.0 2 +LJY const_12 C2 C17 C6 N1 180.000 0.0 1 +LJY const_13 CL C15 C16 C10 180.000 0.0 1 +LJY const_14 C13 C14 C15 CL 180.000 0.0 1 +LJY const_15 C11 C13 C14 C15 0.000 0.0 1 +LJY const_16 C10 C11 C13 C14 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -LJY plan-1 C10 0.020 -LJY plan-1 C11 0.020 -LJY plan-1 C12 0.020 -LJY plan-1 C13 0.020 -LJY plan-1 C14 0.020 -LJY plan-1 C15 0.020 -LJY plan-1 C16 0.020 -LJY plan-1 C7 0.020 -LJY plan-1 C8 0.020 -LJY plan-1 C9 0.020 -LJY plan-1 CL 0.020 -LJY plan-1 H10 0.020 -LJY plan-1 H6 0.020 -LJY plan-1 H7 0.020 -LJY plan-1 H8 0.020 -LJY plan-1 H9 0.020 -LJY plan-1 N2 0.020 -LJY plan-1 O2 0.020 -LJY plan-2 C17 0.020 -LJY plan-2 C18 0.020 -LJY plan-2 C2 0.020 -LJY plan-2 C3 0.020 -LJY plan-2 C4 0.020 -LJY plan-2 C5 0.020 -LJY plan-2 C6 0.020 -LJY plan-2 H14 0.020 -LJY plan-2 H4 0.020 -LJY plan-2 H5 0.020 -LJY plan-2 N1 0.020 -LJY plan-2 O1 0.020 -LJY plan-3 C6 0.020 -LJY plan-3 C7 0.020 -LJY plan-3 H13 0.020 -LJY plan-3 N1 0.020 +LJY plan-1 C10 0.020 +LJY plan-1 C11 0.020 +LJY plan-1 C13 0.020 +LJY plan-1 C14 0.020 +LJY plan-1 C15 0.020 +LJY plan-1 C16 0.020 +LJY plan-1 C9 0.020 +LJY plan-1 CL 0.020 +LJY plan-1 H6 0.020 +LJY plan-1 H7 0.020 +LJY plan-1 H8 0.020 +LJY plan-1 N2 0.020 +LJY plan-2 C10 0.020 +LJY plan-2 C11 0.020 +LJY plan-2 C12 0.020 +LJY plan-2 C13 0.020 +LJY plan-2 C16 0.020 +LJY plan-2 C7 0.020 +LJY plan-2 C8 0.020 +LJY plan-2 C9 0.020 +LJY plan-2 H10 0.020 +LJY plan-2 H9 0.020 +LJY plan-2 N2 0.020 +LJY plan-2 O2 0.020 +LJY plan-3 C17 0.020 +LJY plan-3 C18 0.020 +LJY plan-3 C2 0.020 +LJY plan-3 C3 0.020 +LJY plan-3 C4 0.020 +LJY plan-3 C5 0.020 +LJY plan-3 C6 0.020 +LJY plan-3 H14 0.020 +LJY plan-3 H4 0.020 +LJY plan-3 H5 0.020 +LJY plan-3 N1 0.020 +LJY plan-3 O1 0.020 +LJY plan-4 C6 0.020 +LJY plan-4 C7 0.020 +LJY plan-4 H13 0.020 +LJY plan-4 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LJY ring-1 C15 YES +LJY ring-1 C14 YES +LJY ring-1 C13 YES +LJY ring-1 C16 YES +LJY ring-1 C10 YES +LJY ring-1 C11 YES +LJY ring-2 C10 YES +LJY ring-2 C11 YES +LJY ring-2 N2 YES +LJY ring-2 C12 YES +LJY ring-2 C9 YES +LJY ring-2 C8 YES +LJY ring-3 C2 YES +LJY ring-3 C3 YES +LJY ring-3 C4 YES +LJY ring-3 C5 YES +LJY ring-3 C6 YES +LJY ring-3 C17 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -LJY SMILES ACDLabs 12.01 COc3c(ccc(NCC=2C(Nc1ccc(Cl)cc1C=2)=O)c3)C#N -LJY InChI InChI 1.03 InChI=1S/C18H14ClN3O2/c1-24-17-8-15(4-2-11(17)9-20)21-10-13-6-12-7-14(19)3-5-16(12)22-18(13)23/h2-8,21H,10H2,1H3,(H,22,23) -LJY InChIKey InChI 1.03 DHTDEOJRSYUVPD-UHFFFAOYSA-N -LJY SMILES_CANONICAL CACTVS 3.385 COc1cc(NCC2=Cc3cc(Cl)ccc3NC2=O)ccc1C#N -LJY SMILES CACTVS 3.385 COc1cc(NCC2=Cc3cc(Cl)ccc3NC2=O)ccc1C#N -LJY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 COc1cc(ccc1C#N)NCC2=Cc3cc(ccc3NC2=O)Cl -LJY SMILES "OpenEye OEToolkits" 2.0.7 COc1cc(ccc1C#N)NCC2=Cc3cc(ccc3NC2=O)Cl +LJY SMILES ACDLabs 12.01 "COc3c(ccc(NCC=2C(Nc1ccc(Cl)cc1C=2)=O)c3)C#N" +LJY InChI InChI 1.03 "InChI=1S/C18H14ClN3O2/c1-24-17-8-15(4-2-11(17)9-20)21-10-13-6-12-7-14(19)3-5-16(12)22-18(13)23/h2-8,21H,10H2,1H3,(H,22,23)" +LJY InChIKey InChI 1.03 DHTDEOJRSYUVPD-UHFFFAOYSA-N +LJY SMILES_CANONICAL CACTVS 3.385 "COc1cc(NCC2=Cc3cc(Cl)ccc3NC2=O)ccc1C#N" +LJY SMILES CACTVS 3.385 "COc1cc(NCC2=Cc3cc(Cl)ccc3NC2=O)ccc1C#N" +LJY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1C#N)NCC2=Cc3cc(ccc3NC2=O)Cl" +LJY SMILES "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1C#N)NCC2=Cc3cc(ccc3NC2=O)Cl" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -LJY acedrg 243 "dictionary generator" -LJY acedrg_database 11 "data source" -LJY rdkit 2017.03.2 "Chemoinformatics tool" -LJY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LJY acedrg 326 "dictionary generator" +LJY acedrg_database 12 "data source" +LJY rdkit 2023.03.3 "Chemoinformatics tool" +LJY servalcat 0.4.120 'optimization tool' diff --git a/l/LK4.cif b/l/LK4.cif index 7b0cc09aa..e8e532956 100644 --- a/l/LK4.cif +++ b/l/LK4.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,133 +7,191 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -LK4 LK4 "N-({6-[(4-CYANOBENZYL)OXY]NAPHTHALEN-2-YL}SULFONYL)-D-GLUTAMIC ACID" NON-POLYMER 51 33 . -# +LK4 LK4 "N-({6-[(4-CYANOBENZYL)OXY]NAPHTHALEN-2-YL}SULFONYL)-D-GLUTAMIC ACID" NON-POLYMER 51 33 . + data_comp_LK4 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LK4 N31 N NSP 0 -11.612 0.078 -20.434 -LK4 C30 C CSP 0 -12.659 0.438 -20.744 -LK4 C27 C CR6 0 -13.976 0.934 -21.054 -LK4 C28 C CR16 0 -14.721 1.587 -20.080 -LK4 C29 C CR16 0 -15.987 2.060 -20.390 -LK4 C26 C CR16 0 -14.505 0.761 -22.326 -LK4 C25 C CR16 0 -15.760 1.237 -22.616 -LK4 C24 C CR6 0 -16.519 1.889 -21.657 -LK4 C23 C CH2 0 -17.892 2.405 -21.991 -LK4 O22 O O2 0 -18.705 1.363 -22.567 -LK4 C20 C CR6 0 -19.172 0.317 -21.818 -LK4 C19 C CR16 0 -19.099 0.223 -20.401 -LK4 C18 C CR16 0 -19.602 -0.868 -19.758 -LK4 C21 C CR16 0 -19.763 -0.693 -22.541 -LK4 C15 C CR66 0 -20.295 -1.837 -21.888 -LK4 C16 C CR66 0 -20.214 -1.928 -20.470 -LK4 C17 C CR16 0 -20.749 -3.075 -19.831 -LK4 C14 C CR16 0 -20.907 -2.895 -22.610 -LK4 C13 C CR16 0 -21.416 -3.992 -21.972 -LK4 C12 C CR6 0 -21.331 -4.074 -20.559 -LK4 S11 S S3 0 -21.982 -5.486 -19.705 -LK4 O33 O O 0 -21.047 -5.840 -18.682 -LK4 O32 O O 0 -22.360 -6.468 -20.675 -LK4 N N NT1 0 -23.337 -5.026 -18.948 -LK4 CA C CH1 0 -24.518 -4.568 -19.691 -LK4 C C C 0 -25.431 -5.717 -20.156 -LK4 O O O 0 -25.983 -5.593 -21.268 -LK4 OXT O OC -1 -25.558 -6.692 -19.389 -LK4 CB C CH2 0 -25.302 -3.591 -18.805 -LK4 CG C CH2 0 -26.250 -2.694 -19.583 -LK4 CD C C 0 -26.911 -1.608 -18.751 -LK4 OE1 O O 0 -26.946 -0.449 -19.211 -LK4 OE2 O OC -1 -27.391 -1.924 -17.644 -LK4 H28 H H 0 -14.373 1.710 -19.215 -LK4 H29 H H 0 -16.492 2.503 -19.728 -LK4 H26 H H 0 -14.007 0.320 -22.992 -LK4 H25 H H 0 -16.113 1.115 -23.482 -LK4 H231 H H 0 -17.811 3.137 -22.634 -LK4 H232 H H 0 -18.322 2.760 -21.189 -LK4 H19 H H 0 -18.697 0.909 -19.901 -LK4 H18 H H 0 -19.542 -0.916 -18.820 -LK4 H21 H H 0 -19.814 -0.628 -23.479 -LK4 H17 H H 0 -20.701 -3.146 -18.896 -LK4 H14 H H 0 -20.962 -2.840 -23.542 -LK4 H13 H H 0 -21.817 -4.681 -22.468 -LK4 H H H 0 -23.510 -5.535 -18.280 -LK4 HA H H 0 -24.215 -4.075 -20.494 -LK4 HBC1 H H 0 -24.665 -3.031 -18.316 -LK4 HBC2 H H 0 -25.817 -4.105 -18.148 -LK4 HGC1 H H 0 -26.954 -3.246 -19.985 -LK4 HGC2 H H 0 -25.755 -2.267 -20.315 +LK4 N31 N31 N NSP 0 -10.383 -3.660 -1.615 +LK4 C30 C30 C CSP 0 -9.405 -3.138 -1.338 +LK4 C27 C27 C CR6 0 -8.173 -2.479 -0.987 +LK4 C28 C28 C CR16 0 -7.159 -3.189 -0.365 +LK4 C29 C29 C CR16 0 -5.981 -2.547 -0.033 +LK4 C26 C26 C CR16 0 -8.002 -1.133 -1.270 +LK4 C25 C25 C CR16 0 -6.827 -0.510 -0.934 +LK4 C24 C24 C CR6 0 -5.800 -1.203 -0.315 +LK4 C23 C23 C CH2 0 -4.520 -0.508 0.056 +LK4 O22 O22 O O 0 -3.547 -0.648 -1.002 +LK4 C20 C20 C CR6 0 -2.300 -0.076 -0.886 +LK4 C19 C19 C CR16 0 -1.545 -0.367 -2.042 +LK4 C18 C18 C CR16 0 -0.272 0.091 -2.166 +LK4 C21 C21 C CR16 0 -1.745 0.679 0.126 +LK4 C15 C15 C CR66 0 -0.418 1.164 0.011 +LK4 C16 C16 C CR66 0 0.334 0.867 -1.152 +LK4 C17 C17 C CR16 0 1.653 1.357 -1.251 +LK4 C14 C14 C CR16 0 0.176 1.941 1.034 +LK4 C13 C13 C CR16 0 1.453 2.405 0.922 +LK4 C12 C12 C CR6 0 2.198 2.110 -0.243 +LK4 S11 S11 S S3 0 3.865 2.717 -0.382 +LK4 O33 O33 O O 0 4.282 2.609 -1.751 +LK4 O32 O32 O O 0 3.905 4.004 0.251 +LK4 N N N N31 0 4.822 1.751 0.508 +LK4 CA CA C CH1 0 4.945 0.308 0.251 +LK4 C C C C 0 5.818 -0.020 -0.980 +LK4 O O O O 0 6.794 0.724 -1.229 +LK4 OXT OXT O OC -1 5.484 -1.020 -1.655 +LK4 CB CB C CH2 0 5.453 -0.484 1.469 +LK4 CG CG C CH2 0 6.821 -0.132 2.056 +LK4 CD CD C C 0 7.252 -1.037 3.195 +LK4 OE1 OE1 O O 0 7.027 -0.664 4.366 +LK4 OE2 OE2 O OC -1 7.814 -2.116 2.912 +LK4 H28 H28 H H 0 -7.268 -4.105 -0.169 +LK4 H29 H29 H H 0 -5.291 -3.031 0.391 +LK4 H26 H26 H H 0 -8.689 -0.645 -1.694 +LK4 H25 H25 H H 0 -6.716 0.407 -1.129 +LK4 H231 H231 H H 0 -4.161 -0.895 0.882 +LK4 H232 H232 H H 0 -4.694 0.443 0.216 +LK4 H19 H19 H H 0 -1.927 -0.882 -2.730 +LK4 H18 H18 H H 0 0.217 -0.114 -2.944 +LK4 H21 H21 H H 0 -2.240 0.878 0.900 +LK4 H17 H17 H H 0 2.158 1.164 -2.018 +LK4 H14 H14 H H 0 -0.319 2.139 1.805 +LK4 H13 H13 H H 0 1.834 2.924 1.616 +LK4 H H H H 0 4.903 2.034 1.328 +LK4 HA HA H H 0 4.042 -0.029 0.053 +LK4 HBC1 HBC1 H H 0 5.479 -1.433 1.228 +LK4 HBC2 HBC2 H H 0 4.798 -0.386 2.191 +LK4 HGC1 HGC1 H H 0 6.799 0.793 2.384 +LK4 HGC2 HGC2 H H 0 7.499 -0.180 1.349 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LK4 N31 N(CC[6a]) +LK4 C30 C(C[6a]C[6a]2)(N) +LK4 C27 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +LK4 C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +LK4 C29 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +LK4 C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +LK4 C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +LK4 C24 C[6a](C[6a]C[6a]H)2(CHHO){1|C<3>,2|H<1>} +LK4 C23 C(C[6a]C[6a]2)(OC[6a])(H)2 +LK4 O22 O(C[6a]C[6a]2)(CC[6a]HH) +LK4 C20 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(OC){1|H<1>,2|C<3>} +LK4 C19 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +LK4 C18 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +LK4 C21 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(H){2|H<1>,3|C<3>} +LK4 C15 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{1|O<2>,2|C<3>,3|H<1>} +LK4 C16 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{1|S<4>,2|C<3>,3|H<1>} +LK4 C17 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>} +LK4 C14 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|S<4>,3|C<3>} +LK4 C13 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +LK4 C12 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SNOO){1|H<1>,2|C<3>} +LK4 S11 S(C[6a]C[6a]2)(NCH)(O)2 +LK4 O33 O(SC[6a]NO) +LK4 O32 O(SC[6a]NO) +LK4 N N(SC[6a]OO)(CCCH)(H) +LK4 CA C(CCHH)(COO)(NHS)(H) +LK4 C C(CCHN)(O)2 +LK4 O O(CCO) +LK4 OXT O(CCO) +LK4 CB C(CCHH)(CCHN)(H)2 +LK4 CG C(CCHH)(COO)(H)2 +LK4 CD C(CCHH)(O)2 +LK4 OE1 O(CCO) +LK4 OE2 O(CCO) +LK4 H28 H(C[6a]C[6a]2) +LK4 H29 H(C[6a]C[6a]2) +LK4 H26 H(C[6a]C[6a]2) +LK4 H25 H(C[6a]C[6a]2) +LK4 H231 H(CC[6a]HO) +LK4 H232 H(CC[6a]HO) +LK4 H19 H(C[6a]C[6a]2) +LK4 H18 H(C[6a]C[6a,6a]C[6a]) +LK4 H21 H(C[6a]C[6a,6a]C[6a]) +LK4 H17 H(C[6a]C[6a,6a]C[6a]) +LK4 H14 H(C[6a]C[6a,6a]C[6a]) +LK4 H13 H(C[6a]C[6a]2) +LK4 H H(NCS) +LK4 HA H(CCCN) +LK4 HBC1 H(CCCH) +LK4 HBC2 H(CCCH) +LK4 HGC1 H(CCCH) +LK4 HGC2 H(CCCH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LK4 N31 C30 TRIPLE n 1.149 0.0200 1.149 0.0200 -LK4 C30 C27 SINGLE n 1.441 0.0112 1.441 0.0112 -LK4 C27 C28 DOUBLE y 1.386 0.0100 1.386 0.0100 -LK4 C28 C29 SINGLE y 1.383 0.0100 1.383 0.0100 -LK4 C27 C26 SINGLE y 1.386 0.0100 1.386 0.0100 -LK4 C26 C25 DOUBLE y 1.369 0.0100 1.369 0.0100 -LK4 C29 C24 DOUBLE y 1.381 0.0100 1.381 0.0100 -LK4 C25 C24 SINGLE y 1.381 0.0100 1.381 0.0100 -LK4 C24 C23 SINGLE n 1.502 0.0100 1.502 0.0100 -LK4 C23 O22 SINGLE n 1.432 0.0146 1.432 0.0146 -LK4 O22 C20 SINGLE n 1.361 0.0100 1.361 0.0100 -LK4 C20 C19 DOUBLE y 1.410 0.0112 1.410 0.0112 -LK4 C19 C18 SINGLE y 1.359 0.0100 1.359 0.0100 -LK4 C20 C21 SINGLE y 1.370 0.0100 1.370 0.0100 -LK4 C21 C15 DOUBLE y 1.417 0.0100 1.417 0.0100 -LK4 C18 C16 DOUBLE y 1.415 0.0105 1.415 0.0105 -LK4 C15 C16 SINGLE y 1.418 0.0105 1.418 0.0105 -LK4 C16 C17 SINGLE y 1.415 0.0105 1.415 0.0105 -LK4 C15 C14 SINGLE y 1.415 0.0105 1.415 0.0105 -LK4 C14 C13 DOUBLE y 1.363 0.0100 1.363 0.0100 -LK4 C17 C12 DOUBLE y 1.365 0.0100 1.365 0.0100 -LK4 C13 C12 SINGLE y 1.413 0.0100 1.413 0.0100 -LK4 C12 S11 SINGLE n 1.772 0.0100 1.772 0.0100 -LK4 S11 O33 DOUBLE n 1.431 0.0100 1.431 0.0100 -LK4 S11 O32 DOUBLE n 1.431 0.0100 1.431 0.0100 -LK4 S11 N SINGLE n 1.617 0.0119 1.617 0.0119 -LK4 N CA SINGLE n 1.467 0.0100 1.467 0.0100 -LK4 CA C SINGLE n 1.539 0.0100 1.539 0.0100 -LK4 C O DOUBLE n 1.247 0.0187 1.247 0.0187 -LK4 C OXT SINGLE n 1.247 0.0187 1.247 0.0187 -LK4 CA CB SINGLE n 1.533 0.0100 1.533 0.0100 -LK4 CB CG SINGLE n 1.518 0.0153 1.518 0.0153 -LK4 CG CD SINGLE n 1.519 0.0109 1.519 0.0109 -LK4 CD OE1 DOUBLE n 1.247 0.0187 1.247 0.0187 -LK4 CD OE2 SINGLE n 1.247 0.0187 1.247 0.0187 -LK4 C28 H28 SINGLE n 1.082 0.0130 0.941 0.0168 -LK4 C29 H29 SINGLE n 1.082 0.0130 0.943 0.0173 -LK4 C26 H26 SINGLE n 1.082 0.0130 0.941 0.0168 -LK4 C25 H25 SINGLE n 1.082 0.0130 0.943 0.0173 -LK4 C23 H231 SINGLE n 1.089 0.0100 0.978 0.0133 -LK4 C23 H232 SINGLE n 1.089 0.0100 0.978 0.0133 -LK4 C19 H19 SINGLE n 1.082 0.0130 0.941 0.0131 -LK4 C18 H18 SINGLE n 1.082 0.0130 0.941 0.0145 -LK4 C21 H21 SINGLE n 1.082 0.0130 0.942 0.0157 -LK4 C17 H17 SINGLE n 1.082 0.0130 0.939 0.0112 -LK4 C14 H14 SINGLE n 1.082 0.0130 0.935 0.0116 -LK4 C13 H13 SINGLE n 1.082 0.0130 0.939 0.0104 -LK4 N H SINGLE n 1.036 0.0160 0.857 0.0200 -LK4 CA HA SINGLE n 1.089 0.0100 0.990 0.0200 -LK4 CB HBC1 SINGLE n 1.089 0.0100 0.980 0.0178 -LK4 CB HBC2 SINGLE n 1.089 0.0100 0.980 0.0178 -LK4 CG HGC1 SINGLE n 1.089 0.0100 0.981 0.0185 -LK4 CG HGC2 SINGLE n 1.089 0.0100 0.981 0.0185 +LK4 N31 C30 TRIPLE n 1.143 0.0104 1.143 0.0104 +LK4 C30 C27 SINGLE n 1.440 0.0107 1.440 0.0107 +LK4 C27 C28 DOUBLE y 1.386 0.0113 1.386 0.0113 +LK4 C28 C29 SINGLE y 1.382 0.0100 1.382 0.0100 +LK4 C27 C26 SINGLE y 1.386 0.0113 1.386 0.0113 +LK4 C26 C25 DOUBLE y 1.372 0.0100 1.372 0.0100 +LK4 C29 C24 DOUBLE y 1.384 0.0100 1.384 0.0100 +LK4 C25 C24 SINGLE y 1.384 0.0100 1.384 0.0100 +LK4 C24 C23 SINGLE n 1.501 0.0100 1.501 0.0100 +LK4 C23 O22 SINGLE n 1.434 0.0150 1.434 0.0150 +LK4 O22 C20 SINGLE n 1.368 0.0100 1.368 0.0100 +LK4 C20 C19 DOUBLE y 1.409 0.0121 1.409 0.0121 +LK4 C19 C18 SINGLE y 1.359 0.0113 1.359 0.0113 +LK4 C20 C21 SINGLE y 1.372 0.0100 1.372 0.0100 +LK4 C21 C15 DOUBLE y 1.417 0.0100 1.417 0.0100 +LK4 C18 C16 DOUBLE y 1.415 0.0121 1.415 0.0121 +LK4 C15 C16 SINGLE y 1.418 0.0120 1.418 0.0120 +LK4 C16 C17 SINGLE y 1.411 0.0100 1.411 0.0100 +LK4 C15 C14 SINGLE y 1.415 0.0121 1.415 0.0121 +LK4 C14 C13 DOUBLE y 1.363 0.0117 1.363 0.0117 +LK4 C17 C12 DOUBLE y 1.370 0.0100 1.370 0.0100 +LK4 C13 C12 SINGLE y 1.414 0.0100 1.414 0.0100 +LK4 C12 S11 SINGLE n 1.775 0.0100 1.775 0.0100 +LK4 S11 O33 DOUBLE n 1.435 0.0100 1.435 0.0100 +LK4 S11 O32 DOUBLE n 1.435 0.0100 1.435 0.0100 +LK4 S11 N SINGLE n 1.621 0.0100 1.621 0.0100 +LK4 N CA SINGLE n 1.464 0.0102 1.464 0.0102 +LK4 CA C SINGLE n 1.541 0.0100 1.541 0.0100 +LK4 C O DOUBLE n 1.251 0.0183 1.251 0.0183 +LK4 C OXT SINGLE n 1.251 0.0183 1.251 0.0183 +LK4 CA CB SINGLE n 1.532 0.0100 1.532 0.0100 +LK4 CB CG SINGLE n 1.526 0.0100 1.526 0.0100 +LK4 CG CD SINGLE n 1.518 0.0135 1.518 0.0135 +LK4 CD OE1 DOUBLE n 1.249 0.0161 1.249 0.0161 +LK4 CD OE2 SINGLE n 1.249 0.0161 1.249 0.0161 +LK4 C28 H28 SINGLE n 1.085 0.0150 0.943 0.0163 +LK4 C29 H29 SINGLE n 1.085 0.0150 0.944 0.0143 +LK4 C26 H26 SINGLE n 1.085 0.0150 0.943 0.0163 +LK4 C25 H25 SINGLE n 1.085 0.0150 0.944 0.0143 +LK4 C23 H231 SINGLE n 1.092 0.0100 0.980 0.0134 +LK4 C23 H232 SINGLE n 1.092 0.0100 0.980 0.0134 +LK4 C19 H19 SINGLE n 1.085 0.0150 0.941 0.0134 +LK4 C18 H18 SINGLE n 1.085 0.0150 0.941 0.0145 +LK4 C21 H21 SINGLE n 1.085 0.0150 0.941 0.0133 +LK4 C17 H17 SINGLE n 1.085 0.0150 0.939 0.0104 +LK4 C14 H14 SINGLE n 1.085 0.0150 0.938 0.0136 +LK4 C13 H13 SINGLE n 1.085 0.0150 0.947 0.0100 +LK4 N H SINGLE n 1.018 0.0520 0.869 0.0200 +LK4 CA HA SINGLE n 1.092 0.0100 0.985 0.0200 +LK4 CB HBC1 SINGLE n 1.092 0.0100 0.980 0.0168 +LK4 CB HBC2 SINGLE n 1.092 0.0100 0.980 0.0168 +LK4 CG HGC1 SINGLE n 1.092 0.0100 0.981 0.0172 +LK4 CG HGC2 SINGLE n 1.092 0.0100 0.981 0.0172 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -142,95 +199,96 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LK4 N31 C30 C27 177.968 1.50 -LK4 C30 C27 C28 119.970 1.50 -LK4 C30 C27 C26 119.970 1.50 -LK4 C28 C27 C26 120.060 1.50 -LK4 C27 C28 C29 119.790 1.50 -LK4 C27 C28 H28 120.368 1.50 -LK4 C29 C28 H28 119.842 1.50 -LK4 C28 C29 C24 120.823 1.50 -LK4 C28 C29 H29 119.576 1.50 -LK4 C24 C29 H29 119.599 1.50 -LK4 C27 C26 C25 119.790 1.50 -LK4 C27 C26 H26 120.368 1.50 -LK4 C25 C26 H26 119.842 1.50 -LK4 C26 C25 C24 120.823 1.50 -LK4 C26 C25 H25 119.576 1.50 -LK4 C24 C25 H25 119.599 1.50 -LK4 C29 C24 C25 118.718 1.50 -LK4 C29 C24 C23 120.641 1.50 -LK4 C25 C24 C23 120.641 1.50 -LK4 C24 C23 O22 109.292 2.21 -LK4 C24 C23 H231 109.862 1.50 -LK4 C24 C23 H232 109.862 1.50 -LK4 O22 C23 H231 109.697 1.50 -LK4 O22 C23 H232 109.697 1.50 -LK4 H231 C23 H232 108.398 1.50 -LK4 C23 O22 C20 117.182 1.50 -LK4 O22 C20 C19 118.067 3.00 -LK4 O22 C20 C21 121.289 2.49 -LK4 C19 C20 C21 120.644 1.50 -LK4 C20 C19 C18 120.072 1.50 -LK4 C20 C19 H19 119.843 1.50 -LK4 C18 C19 H19 120.085 1.50 -LK4 C19 C18 C16 121.415 1.50 -LK4 C19 C18 H18 119.263 1.50 -LK4 C16 C18 H18 119.322 1.50 -LK4 C20 C21 C15 119.876 1.50 -LK4 C20 C21 H21 120.229 1.50 -LK4 C15 C21 H21 119.895 1.50 -LK4 C21 C15 C16 119.186 1.50 -LK4 C21 C15 C14 122.044 1.50 -LK4 C16 C15 C14 118.770 1.50 -LK4 C18 C16 C15 118.806 1.50 -LK4 C18 C16 C17 122.460 1.50 -LK4 C15 C16 C17 118.734 1.50 -LK4 C16 C17 C12 121.169 1.50 -LK4 C16 C17 H17 119.269 1.50 -LK4 C12 C17 H17 119.562 1.50 -LK4 C15 C14 C13 120.820 1.50 -LK4 C15 C14 H14 119.503 1.50 -LK4 C13 C14 H14 119.677 1.50 -LK4 C14 C13 C12 119.016 1.50 -LK4 C14 C13 H13 120.453 1.50 -LK4 C12 C13 H13 120.530 1.50 -LK4 C17 C12 C13 121.491 1.50 -LK4 C17 C12 S11 119.001 1.50 -LK4 C13 C12 S11 119.508 1.50 -LK4 C12 S11 O33 108.022 1.50 -LK4 C12 S11 O32 108.022 1.50 -LK4 C12 S11 N 107.637 1.50 -LK4 O33 S11 O32 119.599 1.50 -LK4 O33 S11 N 106.820 1.50 -LK4 O32 S11 N 106.820 1.50 -LK4 S11 N CA 120.490 1.71 -LK4 S11 N H 111.495 3.00 -LK4 CA N H 114.792 3.00 -LK4 N CA C 113.481 2.07 -LK4 N CA CB 109.731 2.61 -LK4 N CA HA 108.676 1.50 -LK4 C CA CB 110.328 1.98 -LK4 C CA HA 108.169 1.50 -LK4 CB CA HA 108.223 1.50 -LK4 CA C O 117.226 1.56 -LK4 CA C OXT 117.226 1.56 -LK4 O C OXT 125.548 1.50 -LK4 CA CB CG 113.079 1.50 -LK4 CA CB HBC1 108.562 1.50 -LK4 CA CB HBC2 108.562 1.50 -LK4 CG CB HBC1 108.890 1.50 -LK4 CG CB HBC2 108.890 1.50 -LK4 HBC1 CB HBC2 107.844 1.50 -LK4 CB CG CD 114.629 2.24 -LK4 CB CG HGC1 108.906 1.50 -LK4 CB CG HGC2 108.906 1.50 -LK4 CD CG HGC1 108.404 1.50 -LK4 CD CG HGC2 108.404 1.50 -LK4 HGC1 CG HGC2 107.521 1.50 -LK4 CG CD OE1 118.214 1.64 -LK4 CG CD OE2 118.214 1.64 -LK4 OE1 CD OE2 123.571 1.50 +LK4 N31 C30 C27 180.000 3.00 +LK4 C30 C27 C28 119.965 1.50 +LK4 C30 C27 C26 119.965 1.50 +LK4 C28 C27 C26 120.070 1.50 +LK4 C27 C28 C29 119.746 1.50 +LK4 C27 C28 H28 120.366 1.50 +LK4 C29 C28 H28 119.889 1.50 +LK4 C28 C29 C24 120.849 1.50 +LK4 C28 C29 H29 119.569 1.50 +LK4 C24 C29 H29 119.583 1.50 +LK4 C27 C26 C25 119.746 1.50 +LK4 C27 C26 H26 120.366 1.50 +LK4 C25 C26 H26 119.889 1.50 +LK4 C26 C25 C24 120.849 1.50 +LK4 C26 C25 H25 119.569 1.50 +LK4 C24 C25 H25 119.583 1.50 +LK4 C29 C24 C25 118.742 1.50 +LK4 C29 C24 C23 120.629 1.89 +LK4 C25 C24 C23 120.629 1.89 +LK4 C24 C23 O22 109.078 3.00 +LK4 C24 C23 H231 109.908 1.50 +LK4 C24 C23 H232 109.908 1.50 +LK4 O22 C23 H231 109.776 1.50 +LK4 O22 C23 H232 109.776 1.50 +LK4 H231 C23 H232 108.452 1.50 +LK4 C23 O22 C20 117.115 1.50 +LK4 O22 C20 C19 115.746 3.00 +LK4 O22 C20 C21 123.601 3.00 +LK4 C19 C20 C21 120.653 1.50 +LK4 C20 C19 C18 120.099 1.50 +LK4 C20 C19 H19 119.874 1.50 +LK4 C18 C19 H19 120.027 1.50 +LK4 C19 C18 C16 121.419 1.50 +LK4 C19 C18 H18 119.267 1.50 +LK4 C16 C18 H18 119.314 1.50 +LK4 C20 C21 C15 119.760 1.50 +LK4 C20 C21 H21 120.220 1.50 +LK4 C15 C21 H21 120.020 1.50 +LK4 C21 C15 C16 119.208 1.50 +LK4 C21 C15 C14 121.977 1.50 +LK4 C16 C15 C14 118.815 1.50 +LK4 C18 C16 C15 118.861 1.50 +LK4 C18 C16 C17 122.288 3.00 +LK4 C15 C16 C17 118.852 1.50 +LK4 C16 C17 C12 121.038 1.50 +LK4 C16 C17 H17 119.341 1.50 +LK4 C12 C17 H17 119.621 1.50 +LK4 C15 C14 C13 120.702 3.00 +LK4 C15 C14 H14 119.570 1.50 +LK4 C13 C14 H14 119.728 1.50 +LK4 C14 C13 C12 119.209 1.50 +LK4 C14 C13 H13 120.327 1.51 +LK4 C12 C13 H13 120.464 1.50 +LK4 C17 C12 C13 121.385 1.50 +LK4 C17 C12 S11 119.103 1.50 +LK4 C13 C12 S11 119.512 1.50 +LK4 C12 S11 O33 107.997 1.50 +LK4 C12 S11 O32 107.997 1.50 +LK4 C12 S11 N 107.551 2.22 +LK4 O33 S11 O32 119.639 1.50 +LK4 O33 S11 N 106.987 1.77 +LK4 O32 S11 N 106.987 1.77 +LK4 S11 N CA 121.216 1.50 +LK4 S11 N H 114.940 3.00 +LK4 CA N H 116.317 3.00 +LK4 N CA C 113.296 3.00 +LK4 N CA CB 112.036 1.50 +LK4 N CA HA 108.405 1.50 +LK4 C CA CB 110.141 3.00 +LK4 C CA HA 108.015 1.50 +LK4 CB CA HA 108.254 1.50 +LK4 CA C O 117.277 3.00 +LK4 CA C OXT 117.277 3.00 +LK4 O C OXT 125.447 1.50 +LK4 CA CB CG 113.687 2.44 +LK4 CA CB HBC1 108.647 1.50 +LK4 CA CB HBC2 108.647 1.50 +LK4 CG CB HBC1 108.696 2.80 +LK4 CG CB HBC2 108.696 2.80 +LK4 HBC1 CB HBC2 107.655 1.50 +LK4 CB CG CD 114.140 3.00 +LK4 CB CG HGC1 108.968 1.50 +LK4 CB CG HGC2 108.968 1.50 +LK4 CD CG HGC1 108.472 1.50 +LK4 CD CG HGC2 108.472 1.50 +LK4 HGC1 CG HGC2 107.541 1.92 +LK4 CG CD OE1 118.251 3.00 +LK4 CG CD OE2 118.251 3.00 +LK4 OE1 CD OE2 123.498 1.82 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -241,34 +299,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LK4 const_22 C18 C19 C20 O22 180.000 10.0 2 -LK4 const_63 O22 C20 C21 C15 180.000 10.0 2 -LK4 const_25 C16 C18 C19 C20 0.000 10.0 2 -LK4 const_29 C15 C16 C18 C19 0.000 10.0 2 -LK4 const_33 C16 C15 C21 C20 0.000 10.0 2 -LK4 const_sp2_sp2_1 C21 C15 C16 C18 0.000 5.0 2 -LK4 const_66 C13 C14 C15 C21 180.000 10.0 2 -LK4 const_sp2_sp2_7 C18 C16 C17 C12 180.000 5.0 2 -LK4 const_11 S11 C12 C17 C16 180.000 10.0 2 -LK4 const_17 C12 C13 C14 C15 0.000 10.0 2 -LK4 const_15 S11 C12 C13 C14 180.000 10.0 2 -LK4 sp2_sp3_7 C17 C12 S11 O33 150.000 10.0 6 -LK4 other_tor_1 N31 C30 C27 C28 90.000 10.0 1 -LK4 sp3_sp3_8 CA N S11 O33 180.000 10.0 3 -LK4 sp3_sp3_10 C CA N S11 180.000 10.0 3 -LK4 sp2_sp3_13 O C CA N 0.000 10.0 6 -LK4 sp3_sp3_16 N CA CB CG 180.000 10.0 3 -LK4 sp3_sp3_25 CA CB CG CD 180.000 10.0 3 -LK4 sp2_sp3_20 OE1 CD CG CB 120.000 10.0 6 -LK4 const_39 C30 C27 C28 C29 180.000 10.0 2 -LK4 const_58 C25 C26 C27 C30 180.000 10.0 2 -LK4 const_41 C27 C28 C29 C24 0.000 10.0 2 -LK4 const_47 C23 C24 C29 C28 180.000 10.0 2 -LK4 const_53 C24 C25 C26 C27 0.000 10.0 2 -LK4 const_51 C23 C24 C25 C26 180.000 10.0 2 -LK4 sp2_sp3_2 C29 C24 C23 O22 -90.000 10.0 6 -LK4 sp3_sp3_1 C24 C23 O22 C20 180.000 10.0 3 -LK4 sp2_sp2_1 C19 C20 O22 C23 180.000 5.0 2 +LK4 const_0 C18 C19 C20 O22 180.000 0.0 1 +LK4 const_1 O22 C20 C21 C15 180.000 0.0 1 +LK4 const_2 C16 C18 C19 C20 0.000 0.0 1 +LK4 const_3 C15 C16 C18 C19 0.000 0.0 1 +LK4 const_4 C16 C15 C21 C20 0.000 0.0 1 +LK4 const_5 C21 C15 C16 C18 0.000 0.0 1 +LK4 const_6 C13 C14 C15 C21 180.000 0.0 1 +LK4 const_7 C18 C16 C17 C12 180.000 0.0 1 +LK4 const_8 S11 C12 C17 C16 180.000 0.0 1 +LK4 const_9 C12 C13 C14 C15 0.000 0.0 1 +LK4 const_10 S11 C12 C13 C14 180.000 0.0 1 +LK4 sp2_sp3_1 C17 C12 S11 O33 150.000 20.0 6 +LK4 sp3_sp3_1 CA N S11 O33 180.000 10.0 3 +LK4 sp3_sp3_2 C CA N S11 60.000 10.0 3 +LK4 sp2_sp3_2 O C CA N 0.000 20.0 6 +LK4 sp3_sp3_3 N CA CB CG 60.000 10.0 3 +LK4 sp3_sp3_4 CA CB CG CD 180.000 10.0 3 +LK4 sp2_sp3_3 OE1 CD CG CB 120.000 20.0 6 +LK4 const_11 C30 C27 C28 C29 180.000 0.0 1 +LK4 const_12 C25 C26 C27 C30 180.000 0.0 1 +LK4 const_13 C27 C28 C29 C24 0.000 0.0 1 +LK4 const_14 C23 C24 C29 C28 180.000 0.0 1 +LK4 const_15 C24 C25 C26 C27 0.000 0.0 1 +LK4 const_16 C23 C24 C25 C26 180.000 0.0 1 +LK4 sp2_sp3_4 C29 C24 C23 O22 -90.000 20.0 6 +LK4 sp2_sp3_5 C24 C23 O22 C20 180.000 20.0 3 +LK4 sp2_sp2_1 C19 C20 O22 C23 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -277,71 +335,104 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -LK4 chir_1 S11 O33 O32 N both -LK4 chir_2 CA N C CB negative -LK4 chir_3 N S11 CA H both +LK4 chir_1 CA N C CB both +LK4 chir_2 S11 O33 O32 N both +LK4 chir_3 N S11 CA H both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -LK4 plan-1 C12 0.020 -LK4 plan-1 C13 0.020 -LK4 plan-1 C14 0.020 -LK4 plan-1 C15 0.020 -LK4 plan-1 C16 0.020 -LK4 plan-1 C17 0.020 -LK4 plan-1 C18 0.020 -LK4 plan-1 C19 0.020 -LK4 plan-1 C20 0.020 -LK4 plan-1 C21 0.020 -LK4 plan-1 H13 0.020 -LK4 plan-1 H14 0.020 -LK4 plan-1 H17 0.020 -LK4 plan-1 H18 0.020 -LK4 plan-1 H19 0.020 -LK4 plan-1 H21 0.020 -LK4 plan-1 O22 0.020 -LK4 plan-1 S11 0.020 -LK4 plan-2 C23 0.020 -LK4 plan-2 C24 0.020 -LK4 plan-2 C25 0.020 -LK4 plan-2 C26 0.020 -LK4 plan-2 C27 0.020 -LK4 plan-2 C28 0.020 -LK4 plan-2 C29 0.020 -LK4 plan-2 C30 0.020 -LK4 plan-2 H25 0.020 -LK4 plan-2 H26 0.020 -LK4 plan-2 H28 0.020 -LK4 plan-2 H29 0.020 -LK4 plan-3 C 0.020 -LK4 plan-3 CA 0.020 -LK4 plan-3 O 0.020 -LK4 plan-3 OXT 0.020 -LK4 plan-4 CD 0.020 -LK4 plan-4 CG 0.020 -LK4 plan-4 OE1 0.020 -LK4 plan-4 OE2 0.020 +LK4 plan-1 C14 0.020 +LK4 plan-1 C15 0.020 +LK4 plan-1 C16 0.020 +LK4 plan-1 C17 0.020 +LK4 plan-1 C18 0.020 +LK4 plan-1 C19 0.020 +LK4 plan-1 C20 0.020 +LK4 plan-1 C21 0.020 +LK4 plan-1 H18 0.020 +LK4 plan-1 H19 0.020 +LK4 plan-1 H21 0.020 +LK4 plan-1 O22 0.020 +LK4 plan-2 C12 0.020 +LK4 plan-2 C13 0.020 +LK4 plan-2 C14 0.020 +LK4 plan-2 C15 0.020 +LK4 plan-2 C16 0.020 +LK4 plan-2 C17 0.020 +LK4 plan-2 C18 0.020 +LK4 plan-2 C21 0.020 +LK4 plan-2 H13 0.020 +LK4 plan-2 H14 0.020 +LK4 plan-2 H17 0.020 +LK4 plan-2 S11 0.020 +LK4 plan-3 C23 0.020 +LK4 plan-3 C24 0.020 +LK4 plan-3 C25 0.020 +LK4 plan-3 C26 0.020 +LK4 plan-3 C27 0.020 +LK4 plan-3 C28 0.020 +LK4 plan-3 C29 0.020 +LK4 plan-3 C30 0.020 +LK4 plan-3 H25 0.020 +LK4 plan-3 H26 0.020 +LK4 plan-3 H28 0.020 +LK4 plan-3 H29 0.020 +LK4 plan-4 C 0.020 +LK4 plan-4 CA 0.020 +LK4 plan-4 O 0.020 +LK4 plan-4 OXT 0.020 +LK4 plan-5 CD 0.020 +LK4 plan-5 CG 0.020 +LK4 plan-5 OE1 0.020 +LK4 plan-5 OE2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LK4 ring-1 C20 YES +LK4 ring-1 C19 YES +LK4 ring-1 C18 YES +LK4 ring-1 C21 YES +LK4 ring-1 C15 YES +LK4 ring-1 C16 YES +LK4 ring-2 C15 YES +LK4 ring-2 C16 YES +LK4 ring-2 C17 YES +LK4 ring-2 C14 YES +LK4 ring-2 C13 YES +LK4 ring-2 C12 YES +LK4 ring-3 C27 YES +LK4 ring-3 C28 YES +LK4 ring-3 C29 YES +LK4 ring-3 C26 YES +LK4 ring-3 C25 YES +LK4 ring-3 C24 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -LK4 SMILES ACDLabs 10.04 O=C(O)C(NS(=O)(=O)c1ccc3c(c1)ccc(OCc2ccc(C#N)cc2)c3)CCC(=O)O -LK4 SMILES_CANONICAL CACTVS 3.341 OC(=O)CC[C@@H](N[S](=O)(=O)c1ccc2cc(OCc3ccc(cc3)C#N)ccc2c1)C(O)=O -LK4 SMILES CACTVS 3.341 OC(=O)CC[CH](N[S](=O)(=O)c1ccc2cc(OCc3ccc(cc3)C#N)ccc2c1)C(O)=O -LK4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1COc2ccc3cc(ccc3c2)S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)C#N -LK4 SMILES "OpenEye OEToolkits" 1.5.0 c1cc(ccc1COc2ccc3cc(ccc3c2)S(=O)(=O)NC(CCC(=O)O)C(=O)O)C#N -LK4 InChI InChI 1.03 InChI=1S/C23H20N2O7S/c24-13-15-1-3-16(4-2-15)14-32-19-7-5-18-12-20(8-6-17(18)11-19)33(30,31)25-21(23(28)29)9-10-22(26)27/h1-8,11-12,21,25H,9-10,14H2,(H,26,27)(H,28,29)/t21-/m1/s1 -LK4 InChIKey InChI 1.03 PUHRQSFXADUGJW-OAQYLSRUSA-N +LK4 SMILES ACDLabs 10.04 "O=C(O)C(NS(=O)(=O)c1ccc3c(c1)ccc(OCc2ccc(C#N)cc2)c3)CCC(=O)O" +LK4 SMILES_CANONICAL CACTVS 3.341 "OC(=O)CC[C@@H](N[S](=O)(=O)c1ccc2cc(OCc3ccc(cc3)C#N)ccc2c1)C(O)=O" +LK4 SMILES CACTVS 3.341 "OC(=O)CC[CH](N[S](=O)(=O)c1ccc2cc(OCc3ccc(cc3)C#N)ccc2c1)C(O)=O" +LK4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1COc2ccc3cc(ccc3c2)S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)C#N" +LK4 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1COc2ccc3cc(ccc3c2)S(=O)(=O)NC(CCC(=O)O)C(=O)O)C#N" +LK4 InChI InChI 1.03 "InChI=1S/C23H20N2O7S/c24-13-15-1-3-16(4-2-15)14-32-19-7-5-18-12-20(8-6-17(18)11-19)33(30,31)25-21(23(28)29)9-10-22(26)27/h1-8,11-12,21,25H,9-10,14H2,(H,26,27)(H,28,29)/t21-/m1/s1" +LK4 InChIKey InChI 1.03 PUHRQSFXADUGJW-OAQYLSRUSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -LK4 acedrg 243 "dictionary generator" -LK4 acedrg_database 11 "data source" -LK4 rdkit 2017.03.2 "Chemoinformatics tool" -LK4 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LK4 acedrg 326 "dictionary generator" +LK4 acedrg_database 12 "data source" +LK4 rdkit 2023.03.3 "Chemoinformatics tool" +LK4 servalcat 0.4.120 'optimization tool' diff --git a/l/LKB.cif b/l/LKB.cif index 6b253523a..4b8f66484 100644 --- a/l/LKB.cif +++ b/l/LKB.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,110 +7,156 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -LKB LKB ~{N}-[5-(4-cyanophenyl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide NON-POLYMER 39 26 . -# +LKB LKB "~{N}-[5-(4-cyanophenyl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide" NON-POLYMER 39 26 . + data_comp_LKB -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LKB N4 N NSP 0 -17.357 5.674 -25.209 -LKB C19 C CSP 0 -17.578 4.566 -25.420 -LKB C16 C CR6 0 -17.789 3.160 -25.657 -LKB C15 C CR16 0 -18.301 2.353 -24.648 -LKB C14 C CR16 0 -18.501 1.003 -24.883 -LKB C17 C CR16 0 -17.481 2.609 -26.895 -LKB C18 C CR16 0 -17.686 1.257 -27.116 -LKB C13 C CR6 0 -18.199 0.428 -26.118 -LKB C10 C CR6 0 -18.416 -1.023 -26.364 -LKB C9 C CR16 0 -17.832 -2.001 -25.516 -LKB N3 N NRD6 0 -17.994 -3.310 -25.692 -LKB C11 C CR16 0 -19.200 -1.440 -27.438 -LKB C12 C CR56 0 -19.383 -2.807 -27.641 -LKB C8 C CR56 0 -18.754 -3.688 -26.733 -LKB N2 N NR5 0 -19.054 -4.965 -27.103 -LKB C7 C CR15 0 -19.853 -4.918 -28.216 -LKB C6 C CR5 0 -20.074 -3.612 -28.570 -LKB N1 N NH1 0 -20.833 -3.128 -29.643 -LKB C5 C C 0 -21.693 -3.850 -30.416 -LKB O O O 0 -22.499 -4.640 -29.948 -LKB C2 C CR6 0 -21.615 -3.616 -31.890 -LKB C1 C CR16 0 -20.393 -3.567 -32.548 -LKB C3 C CR16 0 -22.765 -3.439 -32.649 -LKB N N NRD6 0 -22.756 -3.225 -33.973 -LKB C4 C CR16 0 -21.561 -3.183 -34.582 -LKB C C CR16 0 -20.363 -3.348 -33.913 -LKB H10 H H 0 -18.512 2.718 -23.807 -LKB H9 H H 0 -18.851 0.458 -24.189 -LKB H11 H H 0 -17.134 3.148 -27.583 -LKB H12 H H 0 -17.473 0.888 -27.964 -LKB H7 H H 0 -17.306 -1.705 -24.797 -LKB H8 H H 0 -19.598 -0.809 -28.015 -LKB H6 H H 0 -18.781 -5.700 -26.696 -LKB H5 H H 0 -20.195 -5.679 -28.661 -LKB H4 H H 0 -20.740 -2.280 -29.824 -LKB H1 H H 0 -19.591 -3.682 -32.070 -LKB H2 H H 0 -23.593 -3.470 -32.216 -LKB H3 H H 0 -21.541 -3.034 -35.512 -LKB H H H 0 -19.544 -3.311 -34.377 +LKB N4 N1 N NSP 0 7.694 2.608 -0.594 +LKB C19 C1 C CSP 0 6.758 1.954 -0.627 +LKB C16 C2 C CR6 0 5.578 1.129 -0.668 +LKB C15 C3 C CR16 0 4.327 1.693 -0.497 +LKB C14 C4 C CR16 0 3.199 0.897 -0.539 +LKB C17 C5 C CR16 0 5.687 -0.234 -0.878 +LKB C18 C6 C CR16 0 4.552 -1.020 -0.920 +LKB C13 C7 C CR6 0 3.265 -0.490 -0.741 +LKB C10 C8 C CR6 0 2.013 -1.352 -0.792 +LKB C9 C9 C CR16 0 2.056 -2.728 -1.245 +LKB N3 N2 N N20 0 1.032 -3.553 -1.331 +LKB C11 C10 C CR16 0 0.737 -0.877 -0.443 +LKB C12 C11 C CR56 0 -0.367 -1.724 -0.523 +LKB C8 C12 C CR56 0 -0.154 -3.048 -0.975 +LKB N2 N3 N NH1 0 -1.352 -3.700 -0.981 +LKB C7 C13 C CR15 0 -2.326 -2.842 -0.549 +LKB C6 C14 C CR5 0 -1.763 -1.614 -0.256 +LKB N1 N4 N NH1 0 -2.388 -0.435 0.215 +LKB C5 C15 C C 0 -3.719 -0.161 0.505 +LKB O O1 O O 0 -4.560 -1.024 0.302 +LKB C2 C16 C CR6 0 -4.135 1.172 1.068 +LKB C1 C17 C CR16 0 -3.259 2.208 1.371 +LKB C3 C18 C CR16 0 -5.482 1.412 1.323 +LKB N N5 N N20 0 -5.963 2.554 1.822 +LKB C4 C19 C CR16 0 -5.087 3.523 2.096 +LKB C C20 C CR16 0 -3.743 3.392 1.888 +LKB H10 H10 H H 0 4.239 2.621 -0.354 +LKB H9 H9 H H 0 2.359 1.313 -0.420 +LKB H11 H11 H H 0 6.534 -0.630 -0.995 +LKB H12 H12 H H 0 4.662 -1.948 -1.058 +LKB H7 H7 H H 0 2.880 -3.076 -1.493 +LKB H8 H8 H H 0 0.622 0.003 -0.139 +LKB H6 H6 H H 0 -1.484 -4.540 -1.221 +LKB H5 H5 H H 0 -3.230 -3.072 -0.470 +LKB H4 H4 H H 0 -1.824 0.199 0.314 +LKB H1 H1 H H 0 -2.337 2.111 1.225 +LKB H2 H2 H H 0 -6.099 0.736 1.132 +LKB H3 H3 H H 0 -5.414 4.333 2.450 +LKB H H H H 0 -3.157 4.098 2.094 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LKB N4 N(CC[6a]) +LKB C19 C(C[6a]C[6a]2)(N) +LKB C16 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +LKB C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +LKB C14 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +LKB C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +LKB C18 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +LKB C13 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|N<2>,2|C<3>,4|H<1>} +LKB C10 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]2)(C[6a]N[6a]H){2|H<1>,4|C<3>} +LKB C9 C[6a](N[6a]C[5a,6a])(C[6a]C[6a]2)(H){1|H<1>,1|N<3>,3|C<3>} +LKB N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H){1|H<1>,4|C<3>} +LKB C11 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H){1|H<1>,1|N<2>,2|N<3>,3|C<3>} +LKB C12 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,2|H<1>} +LKB C8 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<3>,1|N<3>,3|H<1>} +LKB N2 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>} +LKB C7 C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>} +LKB C6 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NCH){1|C<3>,1|N<2>,2|H<1>} +LKB N1 N(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H) +LKB C5 C(C[6a]C[6a]2)(NC[5a]H)(O) +LKB O O(CC[6a]N) +LKB C2 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CNO){1|C<3>,1|H<1>} +LKB C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|N<2>,2|H<1>} +LKB C3 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +LKB N N[6a](C[6a]C[6a]H)2{1|H<1>,2|C<3>} +LKB C4 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +LKB C C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){2|C<3>} +LKB H10 H(C[6a]C[6a]2) +LKB H9 H(C[6a]C[6a]2) +LKB H11 H(C[6a]C[6a]2) +LKB H12 H(C[6a]C[6a]2) +LKB H7 H(C[6a]C[6a]N[6a]) +LKB H8 H(C[6a]C[5a,6a]C[6a]) +LKB H6 H(N[5a]C[5a,6a]C[5a]) +LKB H5 H(C[5a]C[5a]N[5a]) +LKB H4 H(NC[5a]C) +LKB H1 H(C[6a]C[6a]2) +LKB H2 H(C[6a]C[6a]N[6a]) +LKB H3 H(C[6a]C[6a]N[6a]) +LKB H H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LKB N C4 DOUBLE y 1.336 0.0134 1.336 0.0134 -LKB C4 C SINGLE y 1.374 0.0152 1.374 0.0152 -LKB C3 N SINGLE y 1.337 0.0100 1.337 0.0100 -LKB C1 C DOUBLE y 1.379 0.0104 1.379 0.0104 -LKB C2 C3 DOUBLE y 1.386 0.0100 1.386 0.0100 -LKB C2 C1 SINGLE y 1.385 0.0100 1.385 0.0100 -LKB C5 C2 SINGLE n 1.493 0.0114 1.493 0.0114 -LKB C5 O DOUBLE n 1.221 0.0100 1.221 0.0100 -LKB N1 C5 SINGLE n 1.360 0.0157 1.360 0.0157 -LKB C6 N1 SINGLE n 1.397 0.0143 1.397 0.0143 -LKB C7 C6 DOUBLE y 1.367 0.0130 1.367 0.0130 -LKB C12 C6 SINGLE y 1.410 0.0108 1.410 0.0108 -LKB N2 C7 SINGLE y 1.369 0.0100 1.369 0.0100 -LKB C11 C12 DOUBLE y 1.393 0.0100 1.393 0.0100 -LKB C12 C8 SINGLE y 1.412 0.0120 1.412 0.0120 -LKB C10 C11 SINGLE y 1.391 0.0108 1.391 0.0108 -LKB C17 C18 SINGLE y 1.381 0.0100 1.381 0.0100 -LKB C18 C13 DOUBLE y 1.392 0.0100 1.392 0.0100 -LKB C16 C17 DOUBLE y 1.386 0.0109 1.386 0.0109 -LKB C8 N2 SINGLE y 1.363 0.0100 1.363 0.0100 -LKB N3 C8 DOUBLE y 1.339 0.0100 1.339 0.0100 -LKB C13 C10 SINGLE n 1.487 0.0100 1.487 0.0100 -LKB C10 C9 DOUBLE y 1.412 0.0136 1.412 0.0136 -LKB C14 C13 SINGLE y 1.392 0.0100 1.392 0.0100 -LKB C19 C16 SINGLE n 1.441 0.0112 1.441 0.0112 -LKB C16 C15 SINGLE y 1.386 0.0109 1.386 0.0109 -LKB N4 C19 TRIPLE n 1.149 0.0200 1.149 0.0200 -LKB C9 N3 SINGLE y 1.321 0.0127 1.321 0.0127 -LKB C15 C14 DOUBLE y 1.381 0.0100 1.381 0.0100 -LKB C15 H10 SINGLE n 1.082 0.0130 0.941 0.0168 -LKB C14 H9 SINGLE n 1.082 0.0130 0.949 0.0126 -LKB C17 H11 SINGLE n 1.082 0.0130 0.941 0.0168 -LKB C18 H12 SINGLE n 1.082 0.0130 0.949 0.0126 -LKB C9 H7 SINGLE n 1.082 0.0130 0.939 0.0108 -LKB C11 H8 SINGLE n 1.082 0.0130 0.943 0.0168 -LKB N2 H6 SINGLE n 1.016 0.0100 0.883 0.0200 -LKB C7 H5 SINGLE n 1.082 0.0130 0.945 0.0191 -LKB N1 H4 SINGLE n 1.016 0.0100 0.872 0.0200 -LKB C1 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -LKB C3 H2 SINGLE n 1.082 0.0130 0.935 0.0100 -LKB C4 H3 SINGLE n 1.082 0.0130 0.942 0.0166 -LKB C H SINGLE n 1.082 0.0130 0.942 0.0155 +LKB N C4 DOUBLE y 1.337 0.0123 1.337 0.0123 +LKB C4 C SINGLE y 1.373 0.0197 1.373 0.0197 +LKB C3 N SINGLE y 1.337 0.0100 1.337 0.0100 +LKB C1 C DOUBLE y 1.379 0.0100 1.379 0.0100 +LKB C2 C3 DOUBLE y 1.386 0.0100 1.386 0.0100 +LKB C2 C1 SINGLE y 1.385 0.0100 1.385 0.0100 +LKB C5 C2 SINGLE n 1.493 0.0100 1.493 0.0100 +LKB C5 O DOUBLE n 1.220 0.0100 1.220 0.0100 +LKB N1 C5 SINGLE n 1.367 0.0157 1.367 0.0157 +LKB C6 N1 SINGLE n 1.401 0.0145 1.401 0.0145 +LKB C7 C6 DOUBLE y 1.380 0.0119 1.380 0.0119 +LKB C12 C6 SINGLE y 1.422 0.0200 1.422 0.0200 +LKB N2 C7 SINGLE y 1.366 0.0125 1.366 0.0125 +LKB C11 C12 DOUBLE y 1.392 0.0100 1.392 0.0100 +LKB C12 C8 SINGLE y 1.418 0.0100 1.418 0.0100 +LKB C10 C11 SINGLE y 1.388 0.0156 1.388 0.0156 +LKB C17 C18 SINGLE y 1.381 0.0100 1.381 0.0100 +LKB C18 C13 DOUBLE y 1.394 0.0100 1.394 0.0100 +LKB C16 C17 DOUBLE y 1.388 0.0115 1.388 0.0115 +LKB C8 N2 SINGLE y 1.363 0.0100 1.363 0.0100 +LKB N3 C8 DOUBLE y 1.339 0.0100 1.339 0.0100 +LKB C13 C10 SINGLE n 1.486 0.0128 1.486 0.0128 +LKB C10 C9 DOUBLE y 1.419 0.0200 1.419 0.0200 +LKB C14 C13 SINGLE y 1.394 0.0100 1.394 0.0100 +LKB C19 C16 SINGLE n 1.440 0.0107 1.440 0.0107 +LKB C16 C15 SINGLE y 1.388 0.0115 1.388 0.0115 +LKB N4 C19 TRIPLE n 1.143 0.0104 1.143 0.0104 +LKB C9 N3 SINGLE y 1.318 0.0182 1.318 0.0182 +LKB C15 C14 DOUBLE y 1.381 0.0100 1.381 0.0100 +LKB C15 H10 SINGLE n 1.085 0.0150 0.943 0.0163 +LKB C14 H9 SINGLE n 1.085 0.0150 0.948 0.0146 +LKB C17 H11 SINGLE n 1.085 0.0150 0.943 0.0163 +LKB C18 H12 SINGLE n 1.085 0.0150 0.948 0.0146 +LKB C9 H7 SINGLE n 1.085 0.0150 0.930 0.0100 +LKB C11 H8 SINGLE n 1.085 0.0150 0.941 0.0150 +LKB N2 H6 SINGLE n 1.013 0.0120 0.884 0.0200 +LKB C7 H5 SINGLE n 1.085 0.0150 0.937 0.0144 +LKB N1 H4 SINGLE n 1.013 0.0120 0.863 0.0200 +LKB C1 H1 SINGLE n 1.085 0.0150 0.942 0.0169 +LKB C3 H2 SINGLE n 1.085 0.0150 0.935 0.0108 +LKB C4 H3 SINGLE n 1.085 0.0150 0.942 0.0182 +LKB C H SINGLE n 1.085 0.0150 0.941 0.0160 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -119,72 +164,73 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LKB C16 C19 N4 177.968 1.50 -LKB C17 C16 C19 119.997 1.50 -LKB C17 C16 C15 120.007 1.50 -LKB C19 C16 C15 119.997 1.50 -LKB C16 C15 C14 119.849 1.50 -LKB C16 C15 H10 120.380 1.50 -LKB C14 C15 H10 119.770 1.50 -LKB C13 C14 C15 121.265 1.50 -LKB C13 C14 H9 119.375 1.50 -LKB C15 C14 H9 119.360 1.50 -LKB C18 C17 C16 119.849 1.50 -LKB C18 C17 H11 119.770 1.50 -LKB C16 C17 H11 120.380 1.50 -LKB C17 C18 C13 121.265 1.50 -LKB C17 C18 H12 119.360 1.50 -LKB C13 C18 H12 119.375 1.50 -LKB C18 C13 C10 121.118 1.52 -LKB C18 C13 C14 117.764 1.50 -LKB C10 C13 C14 121.118 1.52 -LKB C11 C10 C13 119.954 1.77 -LKB C11 C10 C9 119.501 1.51 -LKB C13 C10 C9 120.546 1.79 -LKB C10 C9 N3 122.874 1.50 -LKB C10 C9 H7 118.314 1.50 -LKB N3 C9 H7 118.812 1.50 -LKB C8 N3 C9 115.422 1.50 -LKB C12 C11 C10 119.309 1.50 -LKB C12 C11 H8 120.477 1.50 -LKB C10 C11 H8 120.213 1.50 -LKB C6 C12 C11 135.474 1.50 -LKB C6 C12 C8 106.670 1.50 -LKB C11 C12 C8 117.856 1.50 -LKB C12 C8 N2 108.540 1.50 -LKB C12 C8 N3 125.038 1.50 -LKB N2 C8 N3 126.422 1.50 -LKB C7 N2 C8 108.342 1.50 -LKB C7 N2 H6 125.707 1.67 -LKB C8 N2 H6 125.952 1.50 -LKB C6 C7 N2 109.129 1.50 -LKB C6 C7 H5 126.174 1.50 -LKB N2 C7 H5 124.697 1.50 -LKB N1 C6 C7 126.511 3.00 -LKB N1 C6 C12 126.169 2.90 -LKB C7 C6 C12 107.320 1.50 -LKB C5 N1 C6 125.095 2.23 -LKB C5 N1 H4 118.000 1.72 -LKB C6 N1 H4 116.905 2.82 -LKB C2 C5 O 121.114 1.50 -LKB C2 C5 N1 116.259 1.50 -LKB O C5 N1 122.627 1.50 -LKB C3 C2 C1 117.792 1.50 -LKB C3 C2 C5 121.320 2.73 -LKB C1 C2 C5 120.887 2.89 -LKB C C1 C2 119.324 1.50 -LKB C C1 H1 120.242 1.50 -LKB C2 C1 H1 120.435 1.50 -LKB N C3 C2 123.770 1.50 -LKB N C3 H2 117.909 1.50 -LKB C2 C3 H2 118.321 1.50 -LKB C4 N C3 117.118 1.50 -LKB N C4 C 123.378 1.50 -LKB N C4 H3 118.084 1.50 -LKB C C4 H3 118.538 1.50 -LKB C4 C C1 118.619 1.50 -LKB C4 C H 120.685 1.50 -LKB C1 C H 120.697 1.50 +LKB C16 C19 N4 180.000 3.00 +LKB C17 C16 C19 119.979 1.50 +LKB C17 C16 C15 120.042 1.50 +LKB C19 C16 C15 119.979 1.50 +LKB C16 C15 C14 119.806 1.50 +LKB C16 C15 H10 120.370 1.50 +LKB C14 C15 H10 119.824 1.50 +LKB C13 C14 C15 121.252 1.50 +LKB C13 C14 H9 119.386 1.50 +LKB C15 C14 H9 119.363 1.50 +LKB C18 C17 C16 119.806 1.50 +LKB C18 C17 H11 119.824 1.50 +LKB C16 C17 H11 120.370 1.50 +LKB C17 C18 C13 121.252 1.50 +LKB C17 C18 H12 119.363 1.50 +LKB C13 C18 H12 119.386 1.50 +LKB C18 C13 C10 121.079 1.50 +LKB C18 C13 C14 117.843 1.50 +LKB C10 C13 C14 121.079 1.50 +LKB C11 C10 C13 121.800 2.02 +LKB C11 C10 C9 118.279 1.50 +LKB C13 C10 C9 119.921 1.50 +LKB C10 C9 N3 125.693 1.50 +LKB C10 C9 H7 117.132 1.50 +LKB N3 C9 H7 117.175 1.50 +LKB C8 N3 C9 115.030 1.50 +LKB C12 C11 C10 119.011 1.50 +LKB C12 C11 H8 120.742 1.50 +LKB C10 C11 H8 120.247 1.50 +LKB C6 C12 C11 135.944 3.00 +LKB C6 C12 C8 106.778 3.00 +LKB C11 C12 C8 117.278 1.50 +LKB C12 C8 N2 108.189 1.50 +LKB C12 C8 N3 124.708 1.50 +LKB N2 C8 N3 127.103 1.50 +LKB C7 N2 C8 108.020 1.50 +LKB C7 N2 H6 125.844 3.00 +LKB C8 N2 H6 126.136 1.50 +LKB C6 C7 N2 108.645 1.61 +LKB C6 C7 H5 126.315 1.50 +LKB N2 C7 H5 125.040 2.07 +LKB N1 C6 C7 125.189 3.00 +LKB N1 C6 C12 126.443 3.00 +LKB C7 C6 C12 108.368 1.90 +LKB C5 N1 C6 124.115 3.00 +LKB C5 N1 H4 118.923 3.00 +LKB C6 N1 H4 116.962 3.00 +LKB C2 C5 O 121.284 1.80 +LKB C2 C5 N1 117.003 2.51 +LKB O C5 N1 121.712 2.42 +LKB C3 C2 C1 117.812 1.50 +LKB C3 C2 C5 121.264 3.00 +LKB C1 C2 C5 120.924 3.00 +LKB C C1 C2 119.321 1.50 +LKB C C1 H1 120.270 1.50 +LKB C2 C1 H1 120.409 1.50 +LKB N C3 C2 123.796 1.50 +LKB N C3 H2 117.858 1.50 +LKB C2 C3 H2 118.346 1.50 +LKB C4 N C3 117.225 1.50 +LKB N C4 C 123.126 2.84 +LKB N C4 H3 118.223 1.50 +LKB C C4 H3 118.651 1.50 +LKB C4 C C1 118.720 1.50 +LKB C4 C H 120.625 1.50 +LKB C1 C H 120.655 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -195,102 +241,139 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LKB const_13 C12 C8 N3 C9 0.000 10.0 2 -LKB const_sp2_sp2_6 C10 C11 C12 C6 180.000 5.0 2 -LKB const_sp2_sp2_9 C6 C12 C8 N2 0.000 5.0 2 -LKB const_20 C11 C12 C6 N1 0.000 10.0 2 -LKB const_29 C12 C8 N2 C7 0.000 10.0 2 -LKB const_25 C6 C7 N2 C8 0.000 10.0 2 -LKB const_23 N1 C6 C7 N2 180.000 10.0 2 -LKB sp2_sp2_9 C7 C6 N1 C5 180.000 5.0 2 -LKB sp2_sp2_7 O C5 N1 C6 0.000 5.0 2 -LKB sp2_sp2_2 C3 C2 C5 O 0.000 5.0 2 -LKB other_tor_1 N4 C19 C16 C17 90.000 10.0 1 -LKB const_70 C C1 C2 C5 180.000 10.0 2 -LKB const_55 C5 C2 C3 N 180.000 10.0 2 -LKB const_65 C4 C C1 C2 0.000 10.0 2 -LKB const_57 C2 C3 N C4 0.000 10.0 2 -LKB const_59 C C4 N C3 0.000 10.0 2 -LKB const_61 C1 C C4 N 0.000 10.0 2 -LKB const_78 C14 C15 C16 C19 180.000 10.0 2 -LKB const_35 C19 C16 C17 C18 180.000 10.0 2 -LKB const_49 C13 C14 C15 C16 0.000 10.0 2 -LKB const_45 C18 C13 C14 C15 0.000 10.0 2 -LKB const_37 C16 C17 C18 C13 0.000 10.0 2 -LKB const_43 C10 C13 C18 C17 180.000 10.0 2 -LKB sp2_sp2_13 C11 C10 C13 C18 180.000 5.0 2 -LKB const_sp2_sp2_3 C13 C10 C11 C12 180.000 5.0 2 -LKB const_73 C11 C10 C9 N3 0.000 10.0 2 -LKB const_15 C10 C9 N3 C8 0.000 10.0 2 +LKB const_0 C12 C8 N3 C9 0.000 0.0 1 +LKB const_1 C10 C11 C12 C6 180.000 0.0 1 +LKB const_2 C6 C12 C8 N2 0.000 0.0 1 +LKB const_3 C11 C12 C6 N1 0.000 0.0 1 +LKB const_4 C12 C8 N2 C7 0.000 0.0 1 +LKB const_5 C6 C7 N2 C8 0.000 0.0 1 +LKB const_6 N1 C6 C7 N2 180.000 0.0 1 +LKB sp2_sp2_1 C7 C6 N1 C5 180.000 5.0 2 +LKB sp2_sp2_2 O C5 N1 C6 0.000 5.0 2 +LKB sp2_sp2_3 C3 C2 C5 O 0.000 5.0 2 +LKB const_7 C C1 C2 C5 180.000 0.0 1 +LKB const_8 C5 C2 C3 N 180.000 0.0 1 +LKB const_9 C4 C C1 C2 0.000 0.0 1 +LKB const_10 C2 C3 N C4 0.000 0.0 1 +LKB const_11 C C4 N C3 0.000 0.0 1 +LKB const_12 C1 C C4 N 0.000 0.0 1 +LKB const_13 C14 C15 C16 C19 180.000 0.0 1 +LKB const_14 C19 C16 C17 C18 180.000 0.0 1 +LKB const_15 C13 C14 C15 C16 0.000 0.0 1 +LKB const_16 C18 C13 C14 C15 0.000 0.0 1 +LKB const_17 C16 C17 C18 C13 0.000 0.0 1 +LKB const_18 C10 C13 C18 C17 180.000 0.0 1 +LKB sp2_sp2_4 C11 C10 C13 C18 180.000 5.0 2 +LKB const_19 C13 C10 C11 C12 180.000 0.0 1 +LKB const_20 C11 C10 C9 N3 0.000 0.0 1 +LKB const_21 C10 C9 N3 C8 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -LKB plan-1 C10 0.020 -LKB plan-1 C11 0.020 -LKB plan-1 C12 0.020 -LKB plan-1 C13 0.020 -LKB plan-1 C6 0.020 -LKB plan-1 C7 0.020 -LKB plan-1 C8 0.020 -LKB plan-1 C9 0.020 -LKB plan-1 H5 0.020 -LKB plan-1 H6 0.020 -LKB plan-1 H7 0.020 -LKB plan-1 H8 0.020 -LKB plan-1 N1 0.020 -LKB plan-1 N2 0.020 -LKB plan-1 N3 0.020 -LKB plan-2 C 0.020 -LKB plan-2 C1 0.020 -LKB plan-2 C2 0.020 -LKB plan-2 C3 0.020 -LKB plan-2 C4 0.020 -LKB plan-2 C5 0.020 -LKB plan-2 H 0.020 -LKB plan-2 H1 0.020 -LKB plan-2 H2 0.020 -LKB plan-2 H3 0.020 -LKB plan-2 N 0.020 -LKB plan-3 C10 0.020 -LKB plan-3 C13 0.020 -LKB plan-3 C14 0.020 -LKB plan-3 C15 0.020 -LKB plan-3 C16 0.020 -LKB plan-3 C17 0.020 -LKB plan-3 C18 0.020 -LKB plan-3 C19 0.020 -LKB plan-3 H10 0.020 -LKB plan-3 H11 0.020 -LKB plan-3 H12 0.020 -LKB plan-3 H9 0.020 -LKB plan-4 C5 0.020 -LKB plan-4 C6 0.020 -LKB plan-4 H4 0.020 -LKB plan-4 N1 0.020 -LKB plan-5 C2 0.020 -LKB plan-5 C5 0.020 -LKB plan-5 N1 0.020 -LKB plan-5 O 0.020 +LKB plan-1 C10 0.020 +LKB plan-1 C11 0.020 +LKB plan-1 C12 0.020 +LKB plan-1 C13 0.020 +LKB plan-1 C6 0.020 +LKB plan-1 C8 0.020 +LKB plan-1 C9 0.020 +LKB plan-1 H7 0.020 +LKB plan-1 H8 0.020 +LKB plan-1 N2 0.020 +LKB plan-1 N3 0.020 +LKB plan-2 C11 0.020 +LKB plan-2 C12 0.020 +LKB plan-2 C6 0.020 +LKB plan-2 C7 0.020 +LKB plan-2 C8 0.020 +LKB plan-2 H5 0.020 +LKB plan-2 H6 0.020 +LKB plan-2 N1 0.020 +LKB plan-2 N2 0.020 +LKB plan-2 N3 0.020 +LKB plan-3 C 0.020 +LKB plan-3 C1 0.020 +LKB plan-3 C2 0.020 +LKB plan-3 C3 0.020 +LKB plan-3 C4 0.020 +LKB plan-3 C5 0.020 +LKB plan-3 H 0.020 +LKB plan-3 H1 0.020 +LKB plan-3 H2 0.020 +LKB plan-3 H3 0.020 +LKB plan-3 N 0.020 +LKB plan-4 C10 0.020 +LKB plan-4 C13 0.020 +LKB plan-4 C14 0.020 +LKB plan-4 C15 0.020 +LKB plan-4 C16 0.020 +LKB plan-4 C17 0.020 +LKB plan-4 C18 0.020 +LKB plan-4 C19 0.020 +LKB plan-4 H10 0.020 +LKB plan-4 H11 0.020 +LKB plan-4 H12 0.020 +LKB plan-4 H9 0.020 +LKB plan-5 C5 0.020 +LKB plan-5 C6 0.020 +LKB plan-5 H4 0.020 +LKB plan-5 N1 0.020 +LKB plan-6 C2 0.020 +LKB plan-6 C5 0.020 +LKB plan-6 N1 0.020 +LKB plan-6 O 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LKB ring-1 C10 YES +LKB ring-1 C9 YES +LKB ring-1 N3 YES +LKB ring-1 C11 YES +LKB ring-1 C12 YES +LKB ring-1 C8 YES +LKB ring-2 C12 YES +LKB ring-2 C8 YES +LKB ring-2 N2 YES +LKB ring-2 C7 YES +LKB ring-2 C6 YES +LKB ring-3 C2 YES +LKB ring-3 C1 YES +LKB ring-3 C3 YES +LKB ring-3 N YES +LKB ring-3 C4 YES +LKB ring-3 C YES +LKB ring-4 C16 YES +LKB ring-4 C15 YES +LKB ring-4 C14 YES +LKB ring-4 C17 YES +LKB ring-4 C18 YES +LKB ring-4 C13 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -LKB InChI InChI 1.03 InChI=1S/C20H13N5O/c21-9-13-3-5-14(6-4-13)16-8-17-18(12-24-19(17)23-11-16)25-20(26)15-2-1-7-22-10-15/h1-8,10-12H,(H,23,24)(H,25,26) -LKB InChIKey InChI 1.03 JTSLALYXYSRPGW-UHFFFAOYSA-N -LKB SMILES_CANONICAL CACTVS 3.385 O=C(Nc1c[nH]c2ncc(cc12)c3ccc(cc3)C#N)c4cccnc4 -LKB SMILES CACTVS 3.385 O=C(Nc1c[nH]c2ncc(cc12)c3ccc(cc3)C#N)c4cccnc4 -LKB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 c1cc(cnc1)C(=O)Nc2c[nH]c3c2cc(cn3)c4ccc(cc4)C#N -LKB SMILES "OpenEye OEToolkits" 2.0.5 c1cc(cnc1)C(=O)Nc2c[nH]c3c2cc(cn3)c4ccc(cc4)C#N +LKB InChI InChI 1.03 "InChI=1S/C20H13N5O/c21-9-13-3-5-14(6-4-13)16-8-17-18(12-24-19(17)23-11-16)25-20(26)15-2-1-7-22-10-15/h1-8,10-12H,(H,23,24)(H,25,26)" +LKB InChIKey InChI 1.03 JTSLALYXYSRPGW-UHFFFAOYSA-N +LKB SMILES_CANONICAL CACTVS 3.385 "O=C(Nc1c[nH]c2ncc(cc12)c3ccc(cc3)C#N)c4cccnc4" +LKB SMILES CACTVS 3.385 "O=C(Nc1c[nH]c2ncc(cc12)c3ccc(cc3)C#N)c4cccnc4" +LKB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(cnc1)C(=O)Nc2c[nH]c3c2cc(cn3)c4ccc(cc4)C#N" +LKB SMILES "OpenEye OEToolkits" 2.0.5 "c1cc(cnc1)C(=O)Nc2c[nH]c3c2cc(cn3)c4ccc(cc4)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -LKB acedrg 243 "dictionary generator" -LKB acedrg_database 11 "data source" -LKB rdkit 2017.03.2 "Chemoinformatics tool" -LKB refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LKB acedrg 326 "dictionary generator" +LKB acedrg_database 12 "data source" +LKB rdkit 2023.03.3 "Chemoinformatics tool" +LKB servalcat 0.4.120 'optimization tool' diff --git a/l/LKM.cif b/l/LKM.cif index 4e44e37ec..6231ecf0d 100644 --- a/l/LKM.cif +++ b/l/LKM.cif @@ -13,127 +13,184 @@ data_comp_LKM loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LKM N31 N NSP 0 -3.660 -11.479 -22.142 -LKM C30 C CSP 0 -2.849 -12.292 -22.096 -LKM C27 C CR6 0 -1.835 -13.310 -21.985 -LKM C28 C CR16 0 -0.646 -13.040 -21.316 -LKM C29 C CR16 0 0.329 -14.020 -21.210 -LKM C26 C CR16 0 -2.041 -14.574 -22.547 -LKM C25 C CR6 0 -1.051 -15.527 -22.423 -LKM C24 C CR6 0 0.146 -15.287 -21.765 -LKM C23 C CH2 0 1.181 -16.369 -21.662 -LKM O22 O O2 0 0.756 -17.288 -20.644 -LKM C20 C CR6 0 1.528 -18.366 -20.314 -LKM C19 C CR16 0 2.701 -18.759 -21.011 -LKM C18 C CR16 0 3.402 -19.857 -20.610 -LKM C21 C CR16 0 1.092 -19.097 -19.234 -LKM C15 C CR66 0 1.808 -20.245 -18.801 -LKM C16 C CR66 0 2.986 -20.634 -19.500 -LKM C17 C CR16 0 3.692 -21.781 -19.059 -LKM C14 C CR16 0 1.384 -21.017 -17.688 -LKM C13 C CR16 0 2.082 -22.120 -17.280 -LKM C12 C CR6 0 3.253 -22.500 -17.980 -LKM S11 S S3 0 4.154 -23.934 -17.450 -LKM O33 O O 0 5.462 -23.890 -18.029 -LKM O32 O O 0 4.032 -24.014 -16.027 -LKM N N NT1 0 3.409 -25.244 -18.046 -LKM CA C CH1 0 3.121 -25.401 -19.481 -LKM C C C 0 4.374 -25.748 -20.305 -LKM O O OC -1 4.614 -25.041 -21.303 -LKM OXT O O 0 5.063 -26.713 -19.917 -LKM CB C CH2 0 2.048 -26.479 -19.697 -LKM CG C CH2 0 1.434 -26.460 -21.090 -LKM CD C C 0 0.223 -27.360 -21.286 -LKM OE1 O OC -1 -0.507 -27.150 -22.276 -LKM OE2 O O 0 0.012 -28.271 -20.458 -LKM F2 F F 0 -1.263 -16.747 -22.971 -LKM H28 H H 0 -0.499 -12.192 -20.935 -LKM H29 H H 0 1.133 -13.828 -20.755 -LKM H26 H H 0 -2.847 -14.778 -23.007 -LKM H231 H H 0 2.048 -15.985 -21.423 -LKM H232 H H 0 1.272 -16.834 -22.518 -LKM H19 H H 0 3.002 -18.264 -21.751 -LKM H18 H H 0 4.178 -20.104 -21.080 -LKM H21 H H 0 0.312 -18.836 -18.775 -LKM H17 H H 0 4.469 -22.044 -19.515 -LKM H14 H H 0 0.611 -20.766 -17.225 -LKM H13 H H 0 1.787 -22.620 -16.542 -LKM H H H 0 2.798 -25.512 -17.507 -LKM HA H H 0 2.761 -24.548 -19.825 -LKM HBC1 H H 0 1.334 -26.351 -19.039 -LKM HBC2 H H 0 2.449 -27.359 -19.538 -LKM HGC1 H H 0 2.117 -26.726 -21.742 -LKM HGC2 H H 0 1.168 -25.540 -21.304 +LKM N31 N31 N NSP 0 -7.296 2.695 4.082 +LKM C30 C30 C CSP 0 -6.926 2.067 3.201 +LKM C27 C27 C CR6 0 -6.461 1.278 2.094 +LKM C28 C28 C CR16 0 -6.596 1.747 0.795 +LKM C29 C29 C CR16 0 -6.146 0.979 -0.263 +LKM C26 C26 C CR16 0 -5.874 0.042 2.327 +LKM C25 C25 C CR6 0 -5.435 -0.697 1.246 +LKM C24 C24 C CR6 0 -5.553 -0.263 -0.065 +LKM C23 C23 C CH2 0 -5.056 -1.104 -1.209 +LKM O22 O22 O O 0 -4.079 -0.343 -1.959 +LKM C20 C20 C CR6 0 -2.810 -0.117 -1.476 +LKM C19 C19 C CR16 0 -2.119 0.660 -2.429 +LKM C18 C18 C CR16 0 -0.833 1.038 -2.208 +LKM C21 C21 C CR16 0 -2.179 -0.498 -0.310 +LKM C15 C15 C CR66 0 -0.839 -0.111 -0.063 +LKM C16 C16 C CR66 0 -0.153 0.669 -1.026 +LKM C17 C17 C CR16 0 1.182 1.047 -0.769 +LKM C14 C14 C CR16 0 -0.163 -0.485 1.124 +LKM C13 C13 C CR16 0 1.127 -0.109 1.357 +LKM C12 C12 C CR6 0 1.805 0.674 0.392 +LKM S11 S11 S S3 0 3.489 1.178 0.660 +LKM O33 O33 O O 0 3.596 2.550 0.257 +LKM O32 O32 O O 0 3.874 0.814 1.995 +LKM N N N N31 0 4.416 0.329 -0.368 +LKM CA CA C CH1 0 4.526 -1.135 -0.311 +LKM C C C C 0 3.489 -1.830 -1.218 +LKM O O O OC -1 3.280 -1.344 -2.354 +LKM OXT OXT O O 0 2.922 -2.844 -0.753 +LKM CB CB C CH2 0 5.928 -1.644 -0.681 +LKM CG CG C CH2 0 7.045 -1.407 0.335 +LKM CD CD C C 0 7.665 -0.021 0.293 +LKM OE1 OE1 O OC -1 8.550 0.204 -0.559 +LKM OE2 OE2 O O 0 7.264 0.832 1.112 +LKM F2 F2 F F 0 -4.861 -1.909 1.488 +LKM H28 H28 H H 0 -6.994 2.586 0.631 +LKM H29 H29 H H 0 -6.240 1.306 -1.143 +LKM H26 H26 H H 0 -5.773 -0.297 3.211 +LKM H231 H231 H H 0 -5.805 -1.339 -1.796 +LKM H232 H232 H H 0 -4.652 -1.936 -0.888 +LKM H19 H19 H H 0 -2.553 0.918 -3.223 +LKM H18 H18 H H 0 -0.388 1.556 -2.855 +LKM H21 H21 H H 0 -2.635 -1.014 0.331 +LKM H17 H17 H H 0 1.645 1.565 -1.400 +LKM H14 H14 H H 0 -0.615 -1.001 1.764 +LKM H13 H13 H H 0 1.560 -0.369 2.158 +LKM H H H H 0 5.063 0.788 -0.730 +LKM HA HA H H 0 4.339 -1.418 0.616 +LKM HBC1 HBC1 H H 0 6.195 -1.227 -1.527 +LKM HBC2 HBC2 H H 0 5.879 -2.612 -0.833 +LKM HGC1 HGC1 H H 0 7.756 -2.065 0.179 +LKM HGC2 HGC2 H H 0 6.700 -1.564 1.241 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LKM N31 N(CC[6a]) +LKM C30 C(C[6a]C[6a]2)(N) +LKM C27 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|F<1>,1|H<1>} +LKM C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +LKM C29 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|F<1>} +LKM C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<3>,1|C<4>,1|H<1>} +LKM C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|C<2>,1|C<3>,1|H<1>} +LKM C24 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CHHO){1|C<3>,2|H<1>} +LKM C23 C(C[6a]C[6a]2)(OC[6a])(H)2 +LKM O22 O(C[6a]C[6a]2)(CC[6a]HH) +LKM C20 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(OC){1|H<1>,2|C<3>} +LKM C19 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +LKM C18 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +LKM C21 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(H){2|H<1>,3|C<3>} +LKM C15 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{1|O<2>,2|C<3>,3|H<1>} +LKM C16 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{1|S<4>,2|C<3>,3|H<1>} +LKM C17 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>} +LKM C14 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|S<4>,3|C<3>} +LKM C13 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +LKM C12 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SNOO){1|H<1>,2|C<3>} +LKM S11 S(C[6a]C[6a]2)(NCH)(O)2 +LKM O33 O(SC[6a]NO) +LKM O32 O(SC[6a]NO) +LKM N N(SC[6a]OO)(CCCH)(H) +LKM CA C(CCHH)(COO)(NHS)(H) +LKM C C(CCHN)(O)2 +LKM O O(CCO) +LKM OXT O(CCO) +LKM CB C(CCHH)(CCHN)(H)2 +LKM CG C(CCHH)(COO)(H)2 +LKM CD C(CCHH)(O)2 +LKM OE1 O(CCO) +LKM OE2 O(CCO) +LKM F2 F(C[6a]C[6a]2) +LKM H28 H(C[6a]C[6a]2) +LKM H29 H(C[6a]C[6a]2) +LKM H26 H(C[6a]C[6a]2) +LKM H231 H(CC[6a]HO) +LKM H232 H(CC[6a]HO) +LKM H19 H(C[6a]C[6a]2) +LKM H18 H(C[6a]C[6a,6a]C[6a]) +LKM H21 H(C[6a]C[6a,6a]C[6a]) +LKM H17 H(C[6a]C[6a,6a]C[6a]) +LKM H14 H(C[6a]C[6a,6a]C[6a]) +LKM H13 H(C[6a]C[6a]2) +LKM H H(NCS) +LKM HA H(CCCN) +LKM HBC1 H(CCCH) +LKM HBC2 H(CCCH) +LKM HGC1 H(CCCH) +LKM HGC2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LKM N31 C30 TRIPLE n 1.149 0.0200 1.149 0.0200 -LKM C30 C27 SINGLE n 1.441 0.0104 1.441 0.0104 -LKM C27 C28 DOUBLE y 1.387 0.0100 1.387 0.0100 -LKM C27 C26 SINGLE y 1.389 0.0159 1.389 0.0159 -LKM C28 C29 SINGLE y 1.383 0.0100 1.383 0.0100 -LKM C29 C24 DOUBLE y 1.392 0.0100 1.392 0.0100 -LKM C26 C25 DOUBLE y 1.375 0.0112 1.375 0.0112 -LKM C25 C24 SINGLE y 1.373 0.0167 1.373 0.0167 -LKM C25 F2 SINGLE n 1.354 0.0100 1.354 0.0100 -LKM C24 C23 SINGLE n 1.500 0.0100 1.500 0.0100 -LKM C23 O22 SINGLE n 1.432 0.0146 1.432 0.0146 -LKM O22 C20 SINGLE n 1.361 0.0100 1.361 0.0100 -LKM C20 C19 DOUBLE y 1.410 0.0112 1.410 0.0112 -LKM C20 C21 SINGLE y 1.370 0.0100 1.370 0.0100 -LKM C19 C18 SINGLE y 1.359 0.0100 1.359 0.0100 -LKM C18 C16 DOUBLE y 1.415 0.0105 1.415 0.0105 -LKM C21 C15 DOUBLE y 1.417 0.0100 1.417 0.0100 -LKM C15 C16 SINGLE y 1.418 0.0105 1.418 0.0105 -LKM C15 C14 SINGLE y 1.415 0.0105 1.415 0.0105 -LKM C16 C17 SINGLE y 1.415 0.0105 1.415 0.0105 -LKM C17 C12 DOUBLE y 1.365 0.0100 1.365 0.0100 -LKM C14 C13 DOUBLE y 1.363 0.0100 1.363 0.0100 -LKM C13 C12 SINGLE y 1.413 0.0100 1.413 0.0100 -LKM C12 S11 SINGLE n 1.772 0.0100 1.772 0.0100 -LKM S11 O33 DOUBLE n 1.431 0.0100 1.431 0.0100 -LKM S11 O32 DOUBLE n 1.431 0.0100 1.431 0.0100 -LKM S11 N SINGLE n 1.617 0.0119 1.617 0.0119 -LKM N CA SINGLE n 1.467 0.0100 1.467 0.0100 -LKM CA C SINGLE n 1.539 0.0100 1.539 0.0100 -LKM CA CB SINGLE n 1.533 0.0100 1.533 0.0100 -LKM C O SINGLE n 1.247 0.0187 1.247 0.0187 -LKM C OXT DOUBLE n 1.247 0.0187 1.247 0.0187 -LKM CB CG SINGLE n 1.518 0.0153 1.518 0.0153 -LKM CG CD SINGLE n 1.519 0.0109 1.519 0.0109 -LKM CD OE1 SINGLE n 1.247 0.0187 1.247 0.0187 -LKM CD OE2 DOUBLE n 1.247 0.0187 1.247 0.0187 -LKM C28 H28 SINGLE n 1.082 0.0130 0.941 0.0168 -LKM C29 H29 SINGLE n 1.082 0.0130 0.943 0.0173 -LKM C26 H26 SINGLE n 1.082 0.0130 0.950 0.0152 -LKM C23 H231 SINGLE n 1.089 0.0100 0.978 0.0133 -LKM C23 H232 SINGLE n 1.089 0.0100 0.978 0.0133 -LKM C19 H19 SINGLE n 1.082 0.0130 0.941 0.0131 -LKM C18 H18 SINGLE n 1.082 0.0130 0.941 0.0145 -LKM C21 H21 SINGLE n 1.082 0.0130 0.942 0.0157 -LKM C17 H17 SINGLE n 1.082 0.0130 0.939 0.0112 -LKM C14 H14 SINGLE n 1.082 0.0130 0.935 0.0116 -LKM C13 H13 SINGLE n 1.082 0.0130 0.939 0.0104 -LKM N H SINGLE n 1.036 0.0160 0.857 0.0200 -LKM CA HA SINGLE n 1.089 0.0100 0.990 0.0200 -LKM CB HBC1 SINGLE n 1.089 0.0100 0.980 0.0178 -LKM CB HBC2 SINGLE n 1.089 0.0100 0.980 0.0178 -LKM CG HGC1 SINGLE n 1.089 0.0100 0.981 0.0185 -LKM CG HGC2 SINGLE n 1.089 0.0100 0.981 0.0185 +LKM N31 C30 TRIPLE n 1.143 0.0104 1.143 0.0104 +LKM C30 C27 SINGLE n 1.437 0.0100 1.437 0.0100 +LKM C27 C28 DOUBLE y 1.389 0.0109 1.389 0.0109 +LKM C27 C26 SINGLE y 1.390 0.0100 1.390 0.0100 +LKM C28 C29 SINGLE y 1.382 0.0101 1.382 0.0101 +LKM C29 C24 DOUBLE y 1.387 0.0126 1.387 0.0126 +LKM C26 C25 DOUBLE y 1.381 0.0125 1.381 0.0125 +LKM C25 C24 SINGLE y 1.373 0.0167 1.373 0.0167 +LKM C25 F2 SINGLE n 1.363 0.0100 1.363 0.0100 +LKM C24 C23 SINGLE n 1.500 0.0100 1.500 0.0100 +LKM C23 O22 SINGLE n 1.434 0.0150 1.434 0.0150 +LKM O22 C20 SINGLE n 1.368 0.0100 1.368 0.0100 +LKM C20 C19 DOUBLE y 1.409 0.0121 1.409 0.0121 +LKM C20 C21 SINGLE y 1.372 0.0100 1.372 0.0100 +LKM C19 C18 SINGLE y 1.359 0.0113 1.359 0.0113 +LKM C18 C16 DOUBLE y 1.415 0.0121 1.415 0.0121 +LKM C21 C15 DOUBLE y 1.417 0.0100 1.417 0.0100 +LKM C15 C16 SINGLE y 1.418 0.0120 1.418 0.0120 +LKM C15 C14 SINGLE y 1.415 0.0121 1.415 0.0121 +LKM C16 C17 SINGLE y 1.411 0.0100 1.411 0.0100 +LKM C17 C12 DOUBLE y 1.370 0.0100 1.370 0.0100 +LKM C14 C13 DOUBLE y 1.363 0.0117 1.363 0.0117 +LKM C13 C12 SINGLE y 1.414 0.0100 1.414 0.0100 +LKM C12 S11 SINGLE n 1.775 0.0100 1.775 0.0100 +LKM S11 O33 DOUBLE n 1.435 0.0100 1.435 0.0100 +LKM S11 O32 DOUBLE n 1.435 0.0100 1.435 0.0100 +LKM S11 N SINGLE n 1.621 0.0100 1.621 0.0100 +LKM N CA SINGLE n 1.464 0.0102 1.464 0.0102 +LKM CA C SINGLE n 1.541 0.0100 1.541 0.0100 +LKM CA CB SINGLE n 1.532 0.0100 1.532 0.0100 +LKM C O SINGLE n 1.251 0.0183 1.251 0.0183 +LKM C OXT DOUBLE n 1.251 0.0183 1.251 0.0183 +LKM CB CG SINGLE n 1.526 0.0100 1.526 0.0100 +LKM CG CD SINGLE n 1.518 0.0135 1.518 0.0135 +LKM CD OE1 SINGLE n 1.249 0.0161 1.249 0.0161 +LKM CD OE2 DOUBLE n 1.249 0.0161 1.249 0.0161 +LKM C28 H28 SINGLE n 1.085 0.0150 0.943 0.0163 +LKM C29 H29 SINGLE n 1.085 0.0150 0.944 0.0143 +LKM C26 H26 SINGLE n 1.085 0.0150 0.952 0.0100 +LKM C23 H231 SINGLE n 1.092 0.0100 0.980 0.0134 +LKM C23 H232 SINGLE n 1.092 0.0100 0.980 0.0134 +LKM C19 H19 SINGLE n 1.085 0.0150 0.941 0.0134 +LKM C18 H18 SINGLE n 1.085 0.0150 0.941 0.0145 +LKM C21 H21 SINGLE n 1.085 0.0150 0.941 0.0133 +LKM C17 H17 SINGLE n 1.085 0.0150 0.939 0.0104 +LKM C14 H14 SINGLE n 1.085 0.0150 0.938 0.0136 +LKM C13 H13 SINGLE n 1.085 0.0150 0.947 0.0100 +LKM N H SINGLE n 1.018 0.0520 0.869 0.0200 +LKM CA HA SINGLE n 1.092 0.0100 0.985 0.0200 +LKM CB HBC1 SINGLE n 1.092 0.0100 0.980 0.0168 +LKM CB HBC2 SINGLE n 1.092 0.0100 0.980 0.0168 +LKM CG HGC1 SINGLE n 1.092 0.0100 0.981 0.0172 +LKM CG HGC2 SINGLE n 1.092 0.0100 0.981 0.0172 loop_ _chem_comp_angle.comp_id @@ -142,95 +199,95 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LKM N31 C30 C27 177.968 1.50 -LKM C30 C27 C28 120.185 1.50 -LKM C30 C27 C26 120.340 1.56 -LKM C28 C27 C26 119.475 1.50 -LKM C27 C28 C29 119.891 1.50 -LKM C27 C28 H28 120.317 1.50 -LKM C29 C28 H28 119.792 1.50 -LKM C28 C29 C24 121.064 1.50 -LKM C28 C29 H29 119.599 1.50 -LKM C24 C29 H29 119.337 1.50 -LKM C27 C26 C25 118.717 1.50 -LKM C27 C26 H26 120.972 1.50 -LKM C25 C26 H26 120.312 1.50 -LKM C26 C25 C24 123.199 1.50 -LKM C26 C25 F2 118.544 1.50 -LKM C24 C25 F2 118.257 1.50 -LKM C29 C24 C25 117.654 1.50 -LKM C29 C24 C23 122.784 1.50 -LKM C25 C24 C23 119.562 1.50 -LKM C24 C23 O22 108.063 1.50 -LKM C24 C23 H231 110.085 1.50 -LKM C24 C23 H232 110.085 1.50 -LKM O22 C23 H231 109.697 1.50 -LKM O22 C23 H232 109.697 1.50 -LKM H231 C23 H232 108.398 1.50 -LKM C23 O22 C20 117.182 1.50 -LKM O22 C20 C19 118.067 3.00 -LKM O22 C20 C21 121.289 2.49 -LKM C19 C20 C21 120.644 1.50 -LKM C20 C19 C18 120.072 1.50 -LKM C20 C19 H19 119.843 1.50 -LKM C18 C19 H19 120.085 1.50 -LKM C19 C18 C16 121.415 1.50 -LKM C19 C18 H18 119.263 1.50 -LKM C16 C18 H18 119.322 1.50 -LKM C20 C21 C15 119.876 1.50 -LKM C20 C21 H21 120.229 1.50 -LKM C15 C21 H21 119.895 1.50 -LKM C21 C15 C16 119.186 1.50 -LKM C21 C15 C14 122.044 1.50 -LKM C16 C15 C14 118.770 1.50 -LKM C18 C16 C15 118.806 1.50 -LKM C18 C16 C17 122.460 1.50 -LKM C15 C16 C17 118.734 1.50 -LKM C16 C17 C12 121.169 1.50 -LKM C16 C17 H17 119.269 1.50 -LKM C12 C17 H17 119.562 1.50 -LKM C15 C14 C13 120.820 1.50 -LKM C15 C14 H14 119.503 1.50 -LKM C13 C14 H14 119.677 1.50 -LKM C14 C13 C12 119.016 1.50 -LKM C14 C13 H13 120.453 1.50 -LKM C12 C13 H13 120.530 1.50 -LKM C17 C12 C13 121.491 1.50 -LKM C17 C12 S11 119.001 1.50 -LKM C13 C12 S11 119.508 1.50 -LKM C12 S11 O33 108.022 1.50 -LKM C12 S11 O32 108.022 1.50 -LKM C12 S11 N 107.637 1.50 -LKM O33 S11 O32 119.599 1.50 -LKM O33 S11 N 106.820 1.50 -LKM O32 S11 N 106.820 1.50 -LKM S11 N CA 120.490 1.71 -LKM S11 N H 111.495 3.00 -LKM CA N H 114.792 3.00 -LKM N CA C 113.481 2.07 -LKM N CA CB 109.731 2.61 -LKM N CA HA 108.676 1.50 -LKM C CA CB 110.328 1.98 -LKM C CA HA 108.169 1.50 -LKM CB CA HA 108.223 1.50 -LKM CA C O 117.226 1.56 -LKM CA C OXT 117.226 1.56 -LKM O C OXT 125.548 1.50 -LKM CA CB CG 113.079 1.50 -LKM CA CB HBC1 108.562 1.50 -LKM CA CB HBC2 108.562 1.50 -LKM CG CB HBC1 108.890 1.50 -LKM CG CB HBC2 108.890 1.50 -LKM HBC1 CB HBC2 107.844 1.50 -LKM CB CG CD 114.629 2.24 -LKM CB CG HGC1 108.906 1.50 -LKM CB CG HGC2 108.906 1.50 -LKM CD CG HGC1 108.404 1.50 -LKM CD CG HGC2 108.404 1.50 -LKM HGC1 CG HGC2 107.521 1.50 -LKM CG CD OE1 118.214 1.64 -LKM CG CD OE2 118.214 1.64 -LKM OE1 CD OE2 123.571 1.50 +LKM N31 C30 C27 180.000 3.00 +LKM C30 C27 C28 120.019 1.50 +LKM C30 C27 C26 119.582 1.50 +LKM C28 C27 C26 120.394 1.50 +LKM C27 C28 C29 119.794 1.50 +LKM C27 C28 H28 120.342 1.50 +LKM C29 C28 H28 119.865 1.50 +LKM C28 C29 C24 120.999 1.50 +LKM C28 C29 H29 119.639 1.50 +LKM C24 C29 H29 119.362 1.50 +LKM C27 C26 C25 118.846 1.50 +LKM C27 C26 H26 121.047 1.50 +LKM C25 C26 H26 120.106 1.50 +LKM C26 C25 C24 123.102 1.50 +LKM C26 C25 F2 118.838 1.50 +LKM C24 C25 F2 118.060 1.50 +LKM C29 C24 C25 116.865 1.50 +LKM C29 C24 C23 123.178 1.50 +LKM C25 C24 C23 119.957 2.04 +LKM C24 C23 O22 108.063 1.50 +LKM C24 C23 H231 110.085 1.50 +LKM C24 C23 H232 110.085 1.50 +LKM O22 C23 H231 109.776 1.50 +LKM O22 C23 H232 109.776 1.50 +LKM H231 C23 H232 108.452 1.50 +LKM C23 O22 C20 117.115 1.50 +LKM O22 C20 C19 115.746 3.00 +LKM O22 C20 C21 123.601 3.00 +LKM C19 C20 C21 120.653 1.50 +LKM C20 C19 C18 120.099 1.50 +LKM C20 C19 H19 119.874 1.50 +LKM C18 C19 H19 120.027 1.50 +LKM C19 C18 C16 121.419 1.50 +LKM C19 C18 H18 119.267 1.50 +LKM C16 C18 H18 119.314 1.50 +LKM C20 C21 C15 119.760 1.50 +LKM C20 C21 H21 120.220 1.50 +LKM C15 C21 H21 120.020 1.50 +LKM C21 C15 C16 119.208 1.50 +LKM C21 C15 C14 121.977 1.50 +LKM C16 C15 C14 118.815 1.50 +LKM C18 C16 C15 118.861 1.50 +LKM C18 C16 C17 122.288 3.00 +LKM C15 C16 C17 118.852 1.50 +LKM C16 C17 C12 121.038 1.50 +LKM C16 C17 H17 119.341 1.50 +LKM C12 C17 H17 119.621 1.50 +LKM C15 C14 C13 120.702 3.00 +LKM C15 C14 H14 119.570 1.50 +LKM C13 C14 H14 119.728 1.50 +LKM C14 C13 C12 119.209 1.50 +LKM C14 C13 H13 120.327 1.51 +LKM C12 C13 H13 120.464 1.50 +LKM C17 C12 C13 121.385 1.50 +LKM C17 C12 S11 119.103 1.50 +LKM C13 C12 S11 119.512 1.50 +LKM C12 S11 O33 107.997 1.50 +LKM C12 S11 O32 107.997 1.50 +LKM C12 S11 N 107.551 2.22 +LKM O33 S11 O32 119.639 1.50 +LKM O33 S11 N 106.987 1.77 +LKM O32 S11 N 106.987 1.77 +LKM S11 N CA 121.216 1.50 +LKM S11 N H 114.940 3.00 +LKM CA N H 116.317 3.00 +LKM N CA C 113.296 3.00 +LKM N CA CB 112.036 1.50 +LKM N CA HA 108.405 1.50 +LKM C CA CB 110.141 3.00 +LKM C CA HA 108.015 1.50 +LKM CB CA HA 108.254 1.50 +LKM CA C O 117.277 3.00 +LKM CA C OXT 117.277 3.00 +LKM O C OXT 125.447 1.50 +LKM CA CB CG 113.687 2.44 +LKM CA CB HBC1 108.647 1.50 +LKM CA CB HBC2 108.647 1.50 +LKM CG CB HBC1 108.696 2.80 +LKM CG CB HBC2 108.696 2.80 +LKM HBC1 CB HBC2 107.655 1.50 +LKM CB CG CD 114.140 3.00 +LKM CB CG HGC1 108.968 1.50 +LKM CB CG HGC2 108.968 1.50 +LKM CD CG HGC1 108.472 1.50 +LKM CD CG HGC2 108.472 1.50 +LKM HGC1 CG HGC2 107.541 1.92 +LKM CG CD OE1 118.251 3.00 +LKM CG CD OE2 118.251 3.00 +LKM OE1 CD OE2 123.498 1.82 loop_ _chem_comp_tor.comp_id @@ -242,34 +299,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LKM const_22 C18 C19 C20 O22 180.000 10.0 2 -LKM const_63 O22 C20 C21 C15 180.000 10.0 2 -LKM const_25 C16 C18 C19 C20 0.000 10.0 2 -LKM const_29 C15 C16 C18 C19 0.000 10.0 2 -LKM const_33 C16 C15 C21 C20 0.000 10.0 2 -LKM const_sp2_sp2_1 C21 C15 C16 C18 0.000 5.0 2 -LKM const_66 C13 C14 C15 C21 180.000 10.0 2 -LKM const_sp2_sp2_7 C18 C16 C17 C12 180.000 5.0 2 -LKM const_11 S11 C12 C17 C16 180.000 10.0 2 -LKM const_17 C12 C13 C14 C15 0.000 10.0 2 -LKM const_15 S11 C12 C13 C14 180.000 10.0 2 -LKM sp2_sp3_7 C17 C12 S11 O33 150.000 10.0 6 -LKM other_tor_1 N31 C30 C27 C28 90.000 10.0 1 -LKM sp3_sp3_8 CA N S11 O33 180.000 10.0 3 -LKM sp3_sp3_10 C CA N S11 180.000 10.0 3 -LKM sp2_sp3_13 O C CA N 0.000 10.0 6 -LKM sp3_sp3_16 N CA CB CG 180.000 10.0 3 -LKM sp3_sp3_25 CA CB CG CD 180.000 10.0 3 -LKM sp2_sp3_20 OE1 CD CG CB 120.000 10.0 6 -LKM const_39 C30 C27 C28 C29 180.000 10.0 2 -LKM const_58 C25 C26 C27 C30 180.000 10.0 2 -LKM const_41 C27 C28 C29 C24 0.000 10.0 2 -LKM const_47 C23 C24 C29 C28 180.000 10.0 2 -LKM const_55 F2 C25 C26 C27 180.000 10.0 2 -LKM const_52 C23 C24 C25 F2 0.000 10.0 2 -LKM sp2_sp3_2 C29 C24 C23 O22 -90.000 10.0 6 -LKM sp3_sp3_1 C24 C23 O22 C20 180.000 10.0 3 -LKM sp2_sp2_1 C19 C20 O22 C23 180.000 5.0 2 +LKM const_0 C18 C19 C20 O22 180.000 0.0 1 +LKM const_1 O22 C20 C21 C15 180.000 0.0 1 +LKM const_2 C16 C18 C19 C20 0.000 0.0 1 +LKM const_3 C15 C16 C18 C19 0.000 0.0 1 +LKM const_4 C16 C15 C21 C20 0.000 0.0 1 +LKM const_5 C21 C15 C16 C18 0.000 0.0 1 +LKM const_6 C13 C14 C15 C21 180.000 0.0 1 +LKM const_7 C18 C16 C17 C12 180.000 0.0 1 +LKM const_8 S11 C12 C17 C16 180.000 0.0 1 +LKM const_9 C12 C13 C14 C15 0.000 0.0 1 +LKM const_10 S11 C12 C13 C14 180.000 0.0 1 +LKM sp2_sp3_1 C17 C12 S11 O33 150.000 20.0 6 +LKM sp3_sp3_1 CA N S11 O33 180.000 10.0 3 +LKM sp3_sp3_2 C CA N S11 180.000 10.0 3 +LKM sp2_sp3_2 O C CA N 0.000 20.0 6 +LKM sp3_sp3_3 N CA CB CG 180.000 10.0 3 +LKM sp3_sp3_4 CA CB CG CD 180.000 10.0 3 +LKM sp2_sp3_3 OE1 CD CG CB 120.000 20.0 6 +LKM const_11 C30 C27 C28 C29 180.000 0.0 1 +LKM const_12 C25 C26 C27 C30 180.000 0.0 1 +LKM const_13 C27 C28 C29 C24 0.000 0.0 1 +LKM const_14 C23 C24 C29 C28 180.000 0.0 1 +LKM const_15 F2 C25 C26 C27 180.000 0.0 1 +LKM const_16 C23 C24 C25 F2 0.000 0.0 1 +LKM sp2_sp3_4 C29 C24 C23 O22 -90.000 20.0 6 +LKM sp2_sp3_5 C24 C23 O22 C20 180.000 20.0 3 +LKM sp2_sp2_1 C19 C20 O22 C23 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -279,17 +335,15 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -LKM chir_1 S11 O33 O32 N both -LKM chir_2 CA N C CB negative -LKM chir_3 N S11 CA H both +LKM chir_1 CA N C CB negative +LKM chir_2 S11 O33 O32 N both +LKM chir_3 N S11 CA H both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -LKM plan-1 C12 0.020 -LKM plan-1 C13 0.020 LKM plan-1 C14 0.020 LKM plan-1 C15 0.020 LKM plan-1 C16 0.020 @@ -298,34 +352,66 @@ LKM plan-1 C18 0.020 LKM plan-1 C19 0.020 LKM plan-1 C20 0.020 LKM plan-1 C21 0.020 -LKM plan-1 H13 0.020 -LKM plan-1 H14 0.020 -LKM plan-1 H17 0.020 LKM plan-1 H18 0.020 LKM plan-1 H19 0.020 LKM plan-1 H21 0.020 LKM plan-1 O22 0.020 -LKM plan-1 S11 0.020 -LKM plan-2 C23 0.020 -LKM plan-2 C24 0.020 -LKM plan-2 C25 0.020 -LKM plan-2 C26 0.020 -LKM plan-2 C27 0.020 -LKM plan-2 C28 0.020 -LKM plan-2 C29 0.020 -LKM plan-2 C30 0.020 -LKM plan-2 F2 0.020 -LKM plan-2 H26 0.020 -LKM plan-2 H28 0.020 -LKM plan-2 H29 0.020 -LKM plan-3 C 0.020 -LKM plan-3 CA 0.020 -LKM plan-3 O 0.020 -LKM plan-3 OXT 0.020 -LKM plan-4 CD 0.020 -LKM plan-4 CG 0.020 -LKM plan-4 OE1 0.020 -LKM plan-4 OE2 0.020 +LKM plan-2 C12 0.020 +LKM plan-2 C13 0.020 +LKM plan-2 C14 0.020 +LKM plan-2 C15 0.020 +LKM plan-2 C16 0.020 +LKM plan-2 C17 0.020 +LKM plan-2 C18 0.020 +LKM plan-2 C21 0.020 +LKM plan-2 H13 0.020 +LKM plan-2 H14 0.020 +LKM plan-2 H17 0.020 +LKM plan-2 S11 0.020 +LKM plan-3 C23 0.020 +LKM plan-3 C24 0.020 +LKM plan-3 C25 0.020 +LKM plan-3 C26 0.020 +LKM plan-3 C27 0.020 +LKM plan-3 C28 0.020 +LKM plan-3 C29 0.020 +LKM plan-3 C30 0.020 +LKM plan-3 F2 0.020 +LKM plan-3 H26 0.020 +LKM plan-3 H28 0.020 +LKM plan-3 H29 0.020 +LKM plan-4 C 0.020 +LKM plan-4 CA 0.020 +LKM plan-4 O 0.020 +LKM plan-4 OXT 0.020 +LKM plan-5 CD 0.020 +LKM plan-5 CG 0.020 +LKM plan-5 OE1 0.020 +LKM plan-5 OE2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LKM ring-1 C20 YES +LKM ring-1 C19 YES +LKM ring-1 C18 YES +LKM ring-1 C21 YES +LKM ring-1 C15 YES +LKM ring-1 C16 YES +LKM ring-2 C15 YES +LKM ring-2 C16 YES +LKM ring-2 C17 YES +LKM ring-2 C14 YES +LKM ring-2 C13 YES +LKM ring-2 C12 YES +LKM ring-3 C27 YES +LKM ring-3 C28 YES +LKM ring-3 C29 YES +LKM ring-3 C26 YES +LKM ring-3 C25 YES +LKM ring-3 C24 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -333,20 +419,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -LKM SMILES ACDLabs 10.04 O=C(O)C(NS(=O)(=O)c1ccc3c(c1)ccc(OCc2ccc(C#N)cc2F)c3)CCC(=O)O -LKM SMILES_CANONICAL CACTVS 3.341 OC(=O)CC[C@@H](N[S](=O)(=O)c1ccc2cc(OCc3ccc(cc3F)C#N)ccc2c1)C(O)=O -LKM SMILES CACTVS 3.341 OC(=O)CC[CH](N[S](=O)(=O)c1ccc2cc(OCc3ccc(cc3F)C#N)ccc2c1)C(O)=O -LKM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1C#N)F)COc2ccc3cc(ccc3c2)S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O -LKM SMILES "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1C#N)F)COc2ccc3cc(ccc3c2)S(=O)(=O)NC(CCC(=O)O)C(=O)O -LKM InChI InChI 1.03 InChI=1S/C23H19FN2O7S/c24-20-9-14(12-25)1-2-17(20)13-33-18-5-3-16-11-19(6-4-15(16)10-18)34(31,32)26-21(23(29)30)7-8-22(27)28/h1-6,9-11,21,26H,7-8,13H2,(H,27,28)(H,29,30)/t21-/m1/s1 -LKM InChIKey InChI 1.03 IRJUSGUHNFMVCK-OAQYLSRUSA-N +LKM SMILES ACDLabs 10.04 "O=C(O)C(NS(=O)(=O)c1ccc3c(c1)ccc(OCc2ccc(C#N)cc2F)c3)CCC(=O)O" +LKM SMILES_CANONICAL CACTVS 3.341 "OC(=O)CC[C@@H](N[S](=O)(=O)c1ccc2cc(OCc3ccc(cc3F)C#N)ccc2c1)C(O)=O" +LKM SMILES CACTVS 3.341 "OC(=O)CC[CH](N[S](=O)(=O)c1ccc2cc(OCc3ccc(cc3F)C#N)ccc2c1)C(O)=O" +LKM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1C#N)F)COc2ccc3cc(ccc3c2)S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O" +LKM SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1C#N)F)COc2ccc3cc(ccc3c2)S(=O)(=O)NC(CCC(=O)O)C(=O)O" +LKM InChI InChI 1.03 "InChI=1S/C23H19FN2O7S/c24-20-9-14(12-25)1-2-17(20)13-33-18-5-3-16-11-19(6-4-15(16)10-18)34(31,32)26-21(23(29)30)7-8-22(27)28/h1-6,9-11,21,26H,7-8,13H2,(H,27,28)(H,29,30)/t21-/m1/s1" +LKM InChIKey InChI 1.03 IRJUSGUHNFMVCK-OAQYLSRUSA-N loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -LKM acedrg 243 "dictionary generator" -LKM acedrg_database 11 "data source" -LKM rdkit 2017.03.2 "Chemoinformatics tool" -LKM refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LKM acedrg 326 "dictionary generator" +LKM acedrg_database 12 "data source" +LKM rdkit 2023.03.3 "Chemoinformatics tool" +LKM servalcat 0.4.120 'optimization tool' diff --git a/l/LKT.cif b/l/LKT.cif index 6791d792c..5d978710d 100644 --- a/l/LKT.cif +++ b/l/LKT.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,135 +7,193 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -LKT LKT 2-chloranyl-6-[(3~{S})-3-[(1~{S})-2-cyano-1-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzenecarbonitrile NON-POLYMER 51 32 . -# +LKT LKT "2-chloranyl-6-[(3~{S})-3-[(1~{S})-2-cyano-1-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzenecarbonitrile" NON-POLYMER 51 32 . + data_comp_LKT -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LKT C1 C CR16 0 3.022 48.016 3.896 -LKT C2 C CR16 0 4.328 48.163 3.473 -LKT C3 C CR16 0 4.807 49.384 3.019 -LKT N6 N NR5 0 3.590 60.624 -0.357 -LKT C7 C CH1 0 5.564 53.771 2.395 -LKT C8 C CH2 0 5.291 52.575 3.327 -LKT C9 C CH1 0 6.989 54.333 2.465 -LKT C10 C CH2 0 7.464 54.686 3.873 -LKT C11 C CSP 0 6.548 55.571 4.597 -LKT C12 C CR15 0 6.440 56.584 1.451 -LKT C13 C CR5 0 6.984 57.346 0.446 -LKT C14 C CR15 0 8.074 56.606 -0.040 -LKT C15 C CR6 0 6.534 58.655 -0.029 -LKT C16 C CR16 0 7.097 60.693 -0.983 -LKT C19 C CR15 0 3.941 58.555 0.454 -LKT C20 C CR56 0 5.194 59.088 0.017 -LKT C21 C CR6 0 2.627 50.355 3.412 -LKT C22 C CSP 0 1.727 51.481 3.390 -LKT N7 N NSP 0 0.977 52.352 3.359 -LKT C C CR6 0 2.166 49.106 3.868 -LKT CL CL CL 0 0.525 48.902 4.405 -LKT C4 C CR6 0 3.967 50.492 2.982 -LKT N N NR5 0 4.423 51.701 2.536 -LKT C6 C CH2 0 5.206 53.255 0.992 -LKT C5 C CH2 0 4.113 52.240 1.219 -LKT N1 N NSP 0 5.834 56.270 5.164 -LKT N2 N NR5 0 7.177 55.468 1.543 -LKT N3 N NRD5 0 8.183 55.468 0.628 -LKT C18 C CR15 0 3.005 59.513 0.210 -LKT C17 C CR56 0 4.926 60.382 -0.483 -LKT N5 N NRD6 0 5.863 61.205 -0.989 -LKT N4 N NRD6 0 7.475 59.481 -0.536 -LKT H1 H H 0 2.711 47.178 4.203 -LKT H2 H H 0 4.904 47.424 3.493 -LKT H3 H H 0 5.699 49.466 2.735 -LKT H4 H H 0 3.162 61.404 -0.612 -LKT H5 H H 0 4.921 54.489 2.629 -LKT H6 H H 0 6.123 52.122 3.564 -LKT H7 H H 0 4.842 52.867 4.145 -LKT H8 H H 0 7.608 53.630 2.139 -LKT H9 H H 0 8.341 55.125 3.814 -LKT H10 H H 0 7.581 53.860 4.393 -LKT H11 H H 0 5.691 56.809 1.976 -LKT H12 H H 0 8.658 56.859 -0.736 -LKT H13 H H 0 7.790 61.255 -1.337 -LKT H14 H H 0 3.789 57.708 0.837 -LKT H15 H H 0 5.985 52.838 0.567 -LKT H16 H H 0 4.889 53.988 0.424 -LKT H17 H H 0 3.229 52.665 1.213 -LKT H18 H H 0 4.136 51.536 0.537 -LKT H19 H H 0 2.072 59.442 0.399 +LKT C1 C1 C CR16 0 2.926 48.005 4.086 +LKT C2 C2 C CR16 0 4.265 48.201 3.875 +LKT C3 C3 C CR16 0 4.745 49.387 3.347 +LKT N6 N1 N NH1 0 3.578 60.687 -0.446 +LKT C7 C4 C CH1 0 5.710 53.661 2.405 +LKT C8 C5 C CH2 0 5.633 52.248 3.028 +LKT C9 C6 C CH1 0 7.118 54.326 2.356 +LKT C10 C7 C CH2 0 7.752 54.663 3.713 +LKT C11 C8 C CSP 0 7.006 55.654 4.500 +LKT C12 C9 C CR15 0 6.430 56.576 1.334 +LKT C13 C10 C CR5 0 7.025 57.439 0.444 +LKT C14 C11 C CR15 0 8.281 56.858 0.158 +LKT C15 C12 C CR6 0 6.523 58.728 -0.050 +LKT C16 C13 C CR16 0 7.053 60.724 -1.097 +LKT C19 C14 C CR15 0 3.931 58.660 0.442 +LKT C20 C15 C CR56 0 5.185 59.166 -0.022 +LKT C21 C16 C CR6 0 2.488 50.218 3.218 +LKT C22 C17 C CSP 0 1.484 51.211 2.953 +LKT N7 N2 N NSP 0 0.679 51.996 2.746 +LKT C C18 C CR6 0 2.039 49.014 3.770 +LKT CL CL1 CL CL 0 0.342 48.757 4.042 +LKT C4 C19 C CR6 0 3.883 50.459 3.050 +LKT N N3 N NH0 0 4.422 51.618 2.477 +LKT C6 C20 C CH2 0 5.014 53.389 1.057 +LKT C5 C21 C CH2 0 3.880 52.439 1.389 +LKT N1 N4 N NSP 0 6.429 56.422 5.109 +LKT N2 N5 N NH0 0 7.261 55.534 1.513 +LKT N3 N6 N N20 0 8.407 55.702 0.793 +LKT C18 C22 C CR15 0 2.997 59.602 0.164 +LKT C17 C23 C CR56 0 4.913 60.440 -0.571 +LKT N5 N7 N N20 0 5.831 61.249 -1.117 +LKT N4 N8 N N20 0 7.445 59.532 -0.620 +LKT H1 H1 H H 0 2.612 47.191 4.443 +LKT H2 H2 H H 0 4.870 47.515 4.088 +LKT H3 H3 H H 0 5.671 49.486 3.216 +LKT H4 H4 H H 0 3.147 61.451 -0.732 +LKT H5 H5 H H 0 5.119 54.266 2.922 +LKT H6 H6 H H 0 5.575 52.308 4.002 +LKT H7 H7 H H 0 6.428 51.726 2.796 +LKT H8 H8 H H 0 7.737 53.682 1.920 +LKT H9 H9 H H 0 8.664 55.002 3.565 +LKT H10 H10 H H 0 7.850 53.842 4.245 +LKT H11 H11 H H 0 5.591 56.678 1.725 +LKT H12 H12 H H 0 8.922 57.221 -0.428 +LKT H13 H13 H H 0 7.747 61.264 -1.478 +LKT H14 H14 H H 0 3.787 57.828 0.857 +LKT H15 H15 H H 0 4.665 54.224 0.674 +LKT H16 H16 H H 0 5.636 52.980 0.412 +LKT H17 H17 H H 0 3.643 51.882 0.614 +LKT H18 H18 H H 0 3.084 52.937 1.682 +LKT H19 H19 H H 0 2.072 59.537 0.360 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LKT C1 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +LKT C2 C[6a](C[6a]C[6a]H)2(H){1|Cl<1>,1|C<3>,1|N<3>} +LKT C3 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +LKT N6 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>} +LKT C7 C[5](C[5]C[5]HH)(C[5]N[5]HH)(CN[5a]CH)(H){1|C<3>,2|H<1>} +LKT C8 C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(H)2{2|C<3>,4|H<1>} +LKT C9 C(N[5a]C[5a]N[5a])(C[5]C[5]2H)(CCHH)(H) +LKT C10 C(CN[5a]C[5]H)(CN)(H)2 +LKT C11 C(CCHH)(N) +LKT C12 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|N<2>} +LKT C13 C[5a](C[6a]C[5a,6a]N[6a])(C[5a]N[5a]H)2{1|C<4>,3|C<3>} +LKT C14 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +LKT C15 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[5a]C[5a]2)(N[6a]C[6a]){1|C<3>,2|N<2>,2|N<3>,4|H<1>} +LKT C16 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|N<3>,2|C<3>} +LKT C19 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,2|N<2>} +LKT C20 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[5a]N[6a])(C[5a]C[5a]H){2|H<1>,3|C<3>} +LKT C21 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]Cl)(CN){1|C<3>,2|C<4>,2|H<1>} +LKT C22 C(C[6a]C[6a]2)(N) +LKT N7 N(CC[6a]) +LKT C C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(Cl){1|C<3>,1|H<1>,1|N<3>} +LKT CL Cl(C[6a]C[6a]2) +LKT C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(N[5]C[5]2){1|Cl<1>,1|C<3>,2|C<4>,5|H<1>} +LKT N N[5](C[6a]C[6a]2)(C[5]C[5]HH)2{1|C<2>,1|C<4>,2|C<3>,4|H<1>} +LKT C6 C[5](C[5]C[5]CH)(C[5]N[5]HH)(H)2{1|C<3>,2|H<1>} +LKT C5 C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(H)2{1|C<4>,2|C<3>,3|H<1>} +LKT N1 N(CC) +LKT N2 N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5]CH){1|C<3>,1|H<1>} +LKT N3 N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>} +LKT C18 C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>} +LKT C17 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<3>,1|N<2>,3|H<1>} +LKT N5 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|H<1>,3|C<3>} +LKT N4 N[6a](C[6a]C[5a,6a]C[5a])(C[6a]N[6a]H){4|C<3>} +LKT H1 H(C[6a]C[6a]2) +LKT H2 H(C[6a]C[6a]2) +LKT H3 H(C[6a]C[6a]2) +LKT H4 H(N[5a]C[5a,6a]C[5a]) +LKT H5 H(C[5]C[5]2C) +LKT H6 H(C[5]C[5]N[5]H) +LKT H7 H(C[5]C[5]N[5]H) +LKT H8 H(CN[5a]C[5]C) +LKT H9 H(CCCH) +LKT H10 H(CCCH) +LKT H11 H(C[5a]C[5a]N[5a]) +LKT H12 H(C[5a]C[5a]N[5a]) +LKT H13 H(C[6a]N[6a]2) +LKT H14 H(C[5a]C[5a,6a]C[5a]) +LKT H15 H(C[5]C[5]2H) +LKT H16 H(C[5]C[5]2H) +LKT H17 H(C[5]C[5]N[5]H) +LKT H18 H(C[5]C[5]N[5]H) +LKT H19 H(C[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LKT C16 N4 DOUBLE y 1.340 0.0100 1.340 0.0100 -LKT C16 N5 SINGLE y 1.330 0.0100 1.330 0.0100 -LKT C15 N4 SINGLE y 1.344 0.0127 1.344 0.0127 -LKT C14 N3 DOUBLE y 1.322 0.0100 1.322 0.0100 -LKT C13 C14 SINGLE y 1.405 0.0109 1.405 0.0109 -LKT C17 N5 DOUBLE y 1.342 0.0100 1.342 0.0100 -LKT C13 C15 SINGLE n 1.462 0.0106 1.462 0.0106 -LKT C15 C20 DOUBLE y 1.407 0.0104 1.407 0.0104 -LKT N2 N3 SINGLE y 1.357 0.0100 1.357 0.0100 -LKT C12 C13 DOUBLE y 1.378 0.0132 1.378 0.0132 -LKT C20 C17 SINGLE y 1.411 0.0142 1.411 0.0142 -LKT N6 C17 SINGLE y 1.363 0.0100 1.363 0.0100 -LKT C6 C5 SINGLE n 1.513 0.0154 1.513 0.0154 -LKT C7 C6 SINGLE n 1.539 0.0155 1.539 0.0155 -LKT C19 C20 SINGLE y 1.431 0.0100 1.431 0.0100 -LKT C22 N7 TRIPLE n 1.149 0.0200 1.149 0.0200 -LKT C12 N2 SINGLE y 1.340 0.0100 1.340 0.0100 -LKT C9 N2 SINGLE n 1.472 0.0100 1.472 0.0100 -LKT N C5 SINGLE n 1.456 0.0100 1.456 0.0100 -LKT N6 C18 SINGLE y 1.377 0.0100 1.377 0.0100 -LKT C19 C18 DOUBLE y 1.362 0.0100 1.362 0.0100 -LKT C7 C9 SINGLE n 1.528 0.0145 1.528 0.0145 -LKT C9 C10 SINGLE n 1.524 0.0100 1.524 0.0100 -LKT C21 C22 SINGLE n 1.440 0.0102 1.440 0.0102 -LKT C7 C8 SINGLE n 1.537 0.0158 1.537 0.0158 -LKT C8 N SINGLE n 1.462 0.0100 1.462 0.0100 -LKT C4 N SINGLE n 1.363 0.0155 1.363 0.0155 -LKT C21 C4 DOUBLE y 1.407 0.0100 1.407 0.0100 -LKT C21 C SINGLE y 1.397 0.0142 1.397 0.0142 -LKT C10 C11 SINGLE n 1.463 0.0136 1.463 0.0136 -LKT C3 C4 SINGLE y 1.385 0.0135 1.385 0.0135 -LKT C CL SINGLE n 1.738 0.0100 1.738 0.0100 -LKT C1 C DOUBLE y 1.380 0.0128 1.380 0.0128 -LKT C11 N1 TRIPLE n 1.149 0.0200 1.149 0.0200 -LKT C2 C3 DOUBLE y 1.385 0.0100 1.385 0.0100 -LKT C1 C2 SINGLE y 1.376 0.0127 1.376 0.0127 -LKT C1 H1 SINGLE n 1.082 0.0130 0.945 0.0100 -LKT C2 H2 SINGLE n 1.082 0.0130 0.937 0.0130 -LKT C3 H3 SINGLE n 1.082 0.0130 0.940 0.0144 -LKT N6 H4 SINGLE n 1.016 0.0100 0.925 0.0200 -LKT C7 H5 SINGLE n 1.089 0.0100 0.992 0.0133 -LKT C8 H6 SINGLE n 1.089 0.0100 0.977 0.0200 -LKT C8 H7 SINGLE n 1.089 0.0100 0.977 0.0200 -LKT C9 H8 SINGLE n 1.089 0.0100 0.991 0.0164 -LKT C10 H9 SINGLE n 1.089 0.0100 0.983 0.0183 -LKT C10 H10 SINGLE n 1.089 0.0100 0.983 0.0183 -LKT C12 H11 SINGLE n 1.082 0.0130 0.942 0.0200 -LKT C14 H12 SINGLE n 1.082 0.0130 0.943 0.0100 -LKT C16 H13 SINGLE n 1.082 0.0130 0.959 0.0200 -LKT C19 H14 SINGLE n 1.082 0.0130 0.941 0.0140 -LKT C6 H15 SINGLE n 1.089 0.0100 0.980 0.0115 -LKT C6 H16 SINGLE n 1.089 0.0100 0.980 0.0115 -LKT C5 H17 SINGLE n 1.089 0.0100 0.981 0.0100 -LKT C5 H18 SINGLE n 1.089 0.0100 0.981 0.0100 -LKT C18 H19 SINGLE n 1.082 0.0130 0.955 0.0105 +LKT C16 N4 DOUBLE y 1.342 0.0100 1.342 0.0100 +LKT C16 N5 SINGLE y 1.330 0.0100 1.330 0.0100 +LKT C15 N4 SINGLE y 1.349 0.0100 1.349 0.0100 +LKT C14 N3 DOUBLE y 1.324 0.0100 1.324 0.0100 +LKT C13 C14 SINGLE y 1.413 0.0131 1.413 0.0131 +LKT C17 N5 DOUBLE y 1.340 0.0100 1.340 0.0100 +LKT C13 C15 SINGLE n 1.463 0.0119 1.463 0.0119 +LKT C15 C20 DOUBLE y 1.404 0.0134 1.404 0.0134 +LKT N2 N3 SINGLE y 1.360 0.0113 1.360 0.0113 +LKT C12 C13 DOUBLE y 1.375 0.0100 1.375 0.0100 +LKT C20 C17 SINGLE y 1.412 0.0184 1.412 0.0184 +LKT N6 C17 SINGLE y 1.363 0.0100 1.363 0.0100 +LKT C6 C5 SINGLE n 1.516 0.0144 1.516 0.0144 +LKT C7 C6 SINGLE n 1.539 0.0100 1.539 0.0100 +LKT C19 C20 SINGLE y 1.429 0.0100 1.429 0.0100 +LKT C22 N7 TRIPLE n 1.143 0.0104 1.143 0.0104 +LKT C12 N2 SINGLE y 1.341 0.0100 1.341 0.0100 +LKT C9 N2 SINGLE n 1.472 0.0100 1.472 0.0100 +LKT N C5 SINGLE n 1.462 0.0100 1.462 0.0100 +LKT N6 C18 SINGLE y 1.374 0.0100 1.374 0.0100 +LKT C19 C18 DOUBLE y 1.357 0.0100 1.357 0.0100 +LKT C7 C9 SINGLE n 1.527 0.0163 1.527 0.0163 +LKT C9 C10 SINGLE n 1.527 0.0100 1.527 0.0100 +LKT C21 C22 SINGLE n 1.436 0.0100 1.436 0.0100 +LKT C7 C8 SINGLE n 1.538 0.0135 1.538 0.0135 +LKT C8 N SINGLE n 1.465 0.0103 1.465 0.0103 +LKT C4 N SINGLE n 1.357 0.0167 1.357 0.0167 +LKT C21 C4 DOUBLE y 1.407 0.0131 1.407 0.0131 +LKT C21 C SINGLE y 1.398 0.0120 1.398 0.0120 +LKT C10 C11 SINGLE n 1.467 0.0100 1.467 0.0100 +LKT C3 C4 SINGLE y 1.392 0.0135 1.392 0.0135 +LKT C CL SINGLE n 1.738 0.0106 1.738 0.0106 +LKT C1 C DOUBLE y 1.383 0.0100 1.383 0.0100 +LKT C11 N1 TRIPLE n 1.138 0.0100 1.138 0.0100 +LKT C2 C3 DOUBLE y 1.385 0.0100 1.385 0.0100 +LKT C1 C2 SINGLE y 1.376 0.0133 1.376 0.0133 +LKT C1 H1 SINGLE n 1.085 0.0150 0.943 0.0100 +LKT C2 H2 SINGLE n 1.085 0.0150 0.940 0.0187 +LKT C3 H3 SINGLE n 1.085 0.0150 0.942 0.0164 +LKT N6 H4 SINGLE n 1.013 0.0120 0.922 0.0200 +LKT C7 H5 SINGLE n 1.092 0.0100 0.990 0.0164 +LKT C8 H6 SINGLE n 1.092 0.0100 0.977 0.0200 +LKT C8 H7 SINGLE n 1.092 0.0100 0.977 0.0200 +LKT C9 H8 SINGLE n 1.092 0.0100 0.993 0.0149 +LKT C10 H9 SINGLE n 1.092 0.0100 0.984 0.0200 +LKT C10 H10 SINGLE n 1.092 0.0100 0.984 0.0200 +LKT C12 H11 SINGLE n 1.085 0.0150 0.932 0.0100 +LKT C14 H12 SINGLE n 1.085 0.0150 0.941 0.0121 +LKT C16 H13 SINGLE n 1.085 0.0150 0.958 0.0200 +LKT C19 H14 SINGLE n 1.085 0.0150 0.941 0.0121 +LKT C6 H15 SINGLE n 1.092 0.0100 0.982 0.0183 +LKT C6 H16 SINGLE n 1.092 0.0100 0.982 0.0183 +LKT C5 H17 SINGLE n 1.092 0.0100 0.984 0.0100 +LKT C5 H18 SINGLE n 1.092 0.0100 0.984 0.0100 +LKT C18 H19 SINGLE n 1.085 0.0150 0.947 0.0146 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -144,101 +201,102 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LKT C C1 C2 119.391 1.50 -LKT C C1 H1 120.191 1.50 -LKT C2 C1 H1 120.417 1.50 -LKT C3 C2 C1 121.214 1.50 -LKT C3 C2 H2 119.364 1.50 -LKT C1 C2 H2 119.422 1.50 -LKT C4 C3 C2 119.926 1.50 -LKT C4 C3 H3 119.805 1.50 -LKT C2 C3 H3 120.269 1.50 -LKT C17 N6 C18 107.777 1.50 -LKT C17 N6 H4 125.433 1.50 -LKT C18 N6 H4 126.790 1.53 -LKT C6 C7 C9 113.745 2.48 -LKT C6 C7 C8 104.443 2.26 -LKT C6 C7 H5 108.453 1.91 -LKT C9 C7 C8 113.745 2.48 -LKT C9 C7 H5 108.599 1.67 -LKT C8 C7 H5 107.904 1.59 -LKT C7 C8 N 102.354 1.84 -LKT C7 C8 H6 110.890 1.50 -LKT C7 C8 H7 110.890 1.50 -LKT N C8 H6 111.031 1.50 -LKT N C8 H7 111.031 1.50 -LKT H6 C8 H7 109.083 1.50 -LKT N2 C9 C7 112.896 1.50 -LKT N2 C9 C10 111.867 1.85 -LKT N2 C9 H8 106.812 1.92 -LKT C7 C9 C10 112.518 2.73 -LKT C7 C9 H8 109.253 1.50 -LKT C10 C9 H8 107.289 1.50 -LKT C9 C10 C11 110.326 2.62 -LKT C9 C10 H9 109.487 1.50 -LKT C9 C10 H10 109.487 1.50 -LKT C11 C10 H9 109.018 1.50 -LKT C11 C10 H10 109.018 1.50 -LKT H9 C10 H10 107.947 1.50 -LKT C10 C11 N1 180.000 3.00 -LKT C13 C12 N2 107.587 1.50 -LKT C13 C12 H11 125.992 1.50 -LKT N2 C12 H11 126.421 2.21 -LKT C14 C13 C15 126.391 1.50 -LKT C14 C13 C12 106.492 1.50 -LKT C15 C13 C12 127.117 2.96 -LKT N3 C14 C13 109.837 1.50 -LKT N3 C14 H12 123.596 2.33 -LKT C13 C14 H12 126.567 3.00 -LKT N4 C15 C13 116.831 1.55 -LKT N4 C15 C20 119.776 1.64 -LKT C13 C15 C20 123.393 2.05 -LKT N4 C16 N5 126.490 1.50 -LKT N4 C16 H13 116.979 1.50 -LKT N5 C16 H13 116.531 1.50 -LKT C20 C19 C18 106.836 1.50 -LKT C20 C19 H14 126.771 1.50 -LKT C18 C19 H14 126.393 1.50 -LKT C15 C20 C17 118.233 1.59 -LKT C15 C20 C19 134.921 3.00 -LKT C17 C20 C19 106.846 1.50 -LKT C22 C21 C4 119.827 2.35 -LKT C22 C21 C 120.024 1.50 -LKT C4 C21 C 120.149 1.50 -LKT N7 C22 C21 177.968 1.50 -LKT C21 C CL 120.603 1.50 -LKT C21 C C1 120.038 1.50 -LKT CL C C1 119.359 1.50 -LKT N C4 C21 119.172 1.50 -LKT N C4 C3 121.546 1.50 -LKT C21 C4 C3 119.282 1.58 -LKT C5 N C8 112.723 1.50 -LKT C5 N C4 123.638 1.50 -LKT C8 N C4 123.638 1.50 -LKT C5 C6 C7 105.245 1.50 -LKT C5 C6 H15 110.805 1.50 -LKT C5 C6 H16 110.805 1.50 -LKT C7 C6 H15 110.718 1.50 -LKT C7 C6 H16 110.718 1.50 -LKT H15 C6 H16 108.940 1.50 -LKT C6 C5 N 103.431 1.50 -LKT C6 C5 H17 111.145 1.50 -LKT C6 C5 H18 111.145 1.50 -LKT N C5 H17 110.981 1.50 -LKT N C5 H18 110.981 1.50 -LKT H17 C5 H18 109.052 1.50 -LKT N3 N2 C12 111.036 1.50 -LKT N3 N2 C9 120.992 1.68 -LKT C12 N2 C9 127.971 2.34 -LKT C14 N3 N2 105.048 1.50 -LKT N6 C18 C19 110.407 1.50 -LKT N6 C18 H19 123.864 1.77 -LKT C19 C18 H19 125.728 1.67 -LKT N5 C17 C20 124.593 1.50 -LKT N5 C17 N6 127.274 1.65 -LKT C20 C17 N6 108.133 1.50 -LKT C16 N5 C17 112.916 1.50 -LKT C16 N4 C15 117.993 1.51 +LKT C C1 C2 119.421 1.50 +LKT C C1 H1 120.150 1.50 +LKT C2 C1 H1 120.429 1.50 +LKT C3 C2 C1 121.112 1.50 +LKT C3 C2 H2 119.420 1.50 +LKT C1 C2 H2 119.467 1.50 +LKT C4 C3 C2 120.128 1.50 +LKT C4 C3 H3 119.663 1.50 +LKT C2 C3 H3 120.209 1.50 +LKT C17 N6 C18 107.799 1.50 +LKT C17 N6 H4 125.573 1.50 +LKT C18 N6 H4 126.628 2.05 +LKT C6 C7 C9 113.530 3.00 +LKT C6 C7 C8 104.595 3.00 +LKT C6 C7 H5 108.301 2.96 +LKT C9 C7 C8 113.530 3.00 +LKT C9 C7 H5 108.531 2.84 +LKT C8 C7 H5 108.769 1.50 +LKT C7 C8 N 102.532 3.00 +LKT C7 C8 H6 110.855 1.50 +LKT C7 C8 H7 110.855 1.50 +LKT N C8 H6 111.030 1.50 +LKT N C8 H7 111.030 1.50 +LKT H6 C8 H7 109.014 1.50 +LKT N2 C9 C7 112.385 2.98 +LKT N2 C9 C10 111.693 3.00 +LKT N2 C9 H8 107.471 3.00 +LKT C7 C9 C10 112.811 3.00 +LKT C7 C9 H8 109.243 1.50 +LKT C10 C9 H8 107.487 1.50 +LKT C9 C10 C11 112.963 1.50 +LKT C9 C10 H9 109.442 1.50 +LKT C9 C10 H10 109.442 1.50 +LKT C11 C10 H9 109.085 1.50 +LKT C11 C10 H10 109.085 1.50 +LKT H9 C10 H10 107.784 3.00 +LKT C10 C11 N1 180.000 3.00 +LKT C13 C12 N2 107.415 1.50 +LKT C13 C12 H11 126.218 1.66 +LKT N2 C12 H11 126.367 3.00 +LKT C14 C13 C15 126.034 3.00 +LKT C14 C13 C12 107.755 3.00 +LKT C15 C13 C12 126.211 3.00 +LKT N3 C14 C13 109.332 3.00 +LKT N3 C14 H12 125.342 1.50 +LKT C13 C14 H12 125.326 1.50 +LKT N4 C15 C13 116.769 3.00 +LKT N4 C15 C20 119.474 1.94 +LKT C13 C15 C20 123.757 3.00 +LKT N4 C16 N5 128.181 1.50 +LKT N4 C16 H13 115.717 1.50 +LKT N5 C16 H13 116.102 1.50 +LKT C20 C19 C18 107.069 1.50 +LKT C20 C19 H14 125.912 3.00 +LKT C18 C19 H14 127.019 1.50 +LKT C15 C20 C17 118.152 3.00 +LKT C15 C20 C19 135.126 3.00 +LKT C17 C20 C19 106.722 1.50 +LKT C22 C21 C4 120.797 2.01 +LKT C22 C21 C 119.317 1.50 +LKT C4 C21 C 119.886 3.00 +LKT N7 C22 C21 180.000 3.00 +LKT C21 C CL 120.550 1.50 +LKT C21 C C1 120.097 1.61 +LKT CL C C1 119.352 1.50 +LKT N C4 C21 121.440 1.67 +LKT N C4 C3 119.205 1.50 +LKT C21 C4 C3 119.356 2.58 +LKT C5 N C8 112.382 1.50 +LKT C5 N C4 124.385 3.00 +LKT C8 N C4 123.232 3.00 +LKT C5 C6 C7 105.362 1.50 +LKT C5 C6 H15 110.780 1.50 +LKT C5 C6 H16 110.780 1.50 +LKT C7 C6 H15 110.697 1.50 +LKT C7 C6 H16 110.697 1.50 +LKT H15 C6 H16 108.955 1.50 +LKT C6 C5 N 103.531 1.50 +LKT C6 C5 H17 111.122 1.50 +LKT C6 C5 H18 111.122 1.50 +LKT N C5 H17 110.697 1.50 +LKT N C5 H18 110.697 1.50 +LKT H17 C5 H18 108.858 1.50 +LKT N3 N2 C12 110.725 1.50 +LKT N3 N2 C9 119.879 1.81 +LKT C12 N2 C9 129.396 1.93 +LKT C14 N3 N2 104.773 1.50 +LKT N6 C18 C19 110.222 1.50 +LKT N6 C18 H19 124.102 2.64 +LKT C19 C18 H19 125.677 3.00 +LKT N5 C17 C20 124.237 1.50 +LKT N5 C17 N6 127.574 2.60 +LKT C20 C17 N6 108.189 1.50 +LKT C16 N5 C17 111.866 1.50 +LKT C16 N4 C15 118.091 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -249,39 +307,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LKT const_69 C C1 C2 C3 0.000 10.0 2 -LKT const_39 CL C C1 C2 180.000 10.0 2 -LKT const_sp2_sp2_7 C15 C13 C14 N3 180.000 5.0 2 -LKT sp2_sp2_2 C14 C13 C15 N4 0.000 5.0 2 -LKT const_sp2_sp2_9 C13 C14 N3 N2 0.000 5.0 2 -LKT const_57 N4 C15 C20 C17 0.000 10.0 2 -LKT const_14 C13 C15 N4 C16 180.000 10.0 2 -LKT const_17 N4 C16 N5 C17 0.000 10.0 2 -LKT const_15 N5 C16 N4 C15 0.000 10.0 2 -LKT const_30 C18 C19 C20 C15 180.000 10.0 2 -LKT const_33 N6 C18 C19 C20 0.000 10.0 2 -LKT const_21 N5 C17 C20 C15 0.000 10.0 2 -LKT other_tor_1 N7 C22 C21 C4 90.000 10.0 1 -LKT const_44 CL C C21 C22 0.000 10.0 2 -LKT const_48 C22 C21 C4 N 0.000 10.0 2 -LKT const_53 C1 C2 C3 C4 0.000 10.0 2 -LKT sp2_sp2_5 C21 C4 N C5 180.000 5.0 2 -LKT sp2_sp3_1 C8 N C5 C6 0.000 10.0 6 -LKT sp3_sp3_10 N C5 C6 C7 -60.000 10.0 3 -LKT const_12 C9 N2 N3 C14 180.000 10.0 2 -LKT const_19 C20 C17 N5 C16 0.000 10.0 2 -LKT const_50 C2 C3 C4 N 180.000 10.0 2 -LKT const_65 C19 C18 N6 C17 0.000 10.0 2 -LKT const_27 N5 C17 N6 C18 180.000 10.0 2 -LKT sp3_sp3_2 C5 C6 C7 C9 180.000 10.0 3 -LKT sp3_sp3_40 C9 C7 C8 N 60.000 10.0 3 -LKT sp3_sp3_20 C6 C7 C9 C10 -60.000 10.0 3 -LKT sp2_sp3_7 C5 N C8 C7 0.000 10.0 6 -LKT sp2_sp3_14 N3 N2 C9 C10 -90.000 10.0 6 -LKT sp3_sp3_28 C11 C10 C9 N2 180.000 10.0 3 -LKT sp3_sp3_46 N1 C11 C10 C9 180.000 10.0 3 -LKT const_sp2_sp2_1 N2 C12 C13 C14 0.000 5.0 2 -LKT const_62 C13 C12 N2 C9 180.000 10.0 2 +LKT const_0 C C1 C2 C3 0.000 0.0 1 +LKT const_1 CL C C1 C2 180.000 0.0 1 +LKT const_2 C15 C13 C14 N3 180.000 0.0 1 +LKT sp2_sp2_1 C14 C13 C15 N4 0.000 5.0 2 +LKT const_3 C13 C14 N3 N2 0.000 0.0 1 +LKT const_4 N4 C15 C20 C17 0.000 0.0 1 +LKT const_5 C13 C15 N4 C16 180.000 0.0 1 +LKT const_6 N4 C16 N5 C17 0.000 0.0 1 +LKT const_7 N5 C16 N4 C15 0.000 0.0 1 +LKT const_8 C18 C19 C20 C15 180.000 0.0 1 +LKT const_9 N6 C18 C19 C20 0.000 0.0 1 +LKT const_10 N5 C17 C20 C15 0.000 0.0 1 +LKT const_11 CL C C21 C22 0.000 0.0 1 +LKT const_12 C22 C21 C4 N 0.000 0.0 1 +LKT const_13 C1 C2 C3 C4 0.000 0.0 1 +LKT sp2_sp2_2 C21 C4 N C5 180.000 5.0 2 +LKT sp2_sp3_1 C8 N C5 C6 0.000 20.0 6 +LKT sp3_sp3_1 N C5 C6 C7 -60.000 10.0 3 +LKT const_14 C9 N2 N3 C14 180.000 0.0 1 +LKT const_15 C20 C17 N5 C16 0.000 0.0 1 +LKT const_16 C2 C3 C4 N 180.000 0.0 1 +LKT const_17 C19 C18 N6 C17 0.000 0.0 1 +LKT const_18 N5 C17 N6 C18 180.000 0.0 1 +LKT sp3_sp3_2 C5 C6 C7 C9 180.000 10.0 3 +LKT sp3_sp3_3 C9 C7 C8 N 60.000 10.0 3 +LKT sp3_sp3_4 C6 C7 C9 C10 -60.000 10.0 3 +LKT sp2_sp3_2 C5 N C8 C7 0.000 20.0 6 +LKT sp2_sp3_3 N3 N2 C9 C10 -90.000 20.0 6 +LKT sp3_sp3_5 C11 C10 C9 N2 180.000 10.0 3 +LKT const_19 N2 C12 C13 C14 0.000 0.0 1 +LKT const_20 C13 C12 N2 C9 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -290,70 +347,112 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -LKT chir_1 C7 C9 C8 C6 positive -LKT chir_2 C9 N2 C7 C10 positive +LKT chir_1 C7 C9 C8 C6 positive +LKT chir_2 C9 N2 C7 C10 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -LKT plan-1 C13 0.020 -LKT plan-1 C15 0.020 -LKT plan-1 C16 0.020 -LKT plan-1 C17 0.020 -LKT plan-1 C18 0.020 -LKT plan-1 C19 0.020 -LKT plan-1 C20 0.020 -LKT plan-1 H13 0.020 -LKT plan-1 H14 0.020 -LKT plan-1 H19 0.020 -LKT plan-1 H4 0.020 -LKT plan-1 N4 0.020 -LKT plan-1 N5 0.020 -LKT plan-1 N6 0.020 -LKT plan-2 C 0.020 -LKT plan-2 C1 0.020 -LKT plan-2 C2 0.020 -LKT plan-2 C21 0.020 -LKT plan-2 C22 0.020 -LKT plan-2 C3 0.020 -LKT plan-2 C4 0.020 -LKT plan-2 CL 0.020 -LKT plan-2 H1 0.020 -LKT plan-2 H2 0.020 -LKT plan-2 H3 0.020 -LKT plan-2 N 0.020 -LKT plan-3 C12 0.020 -LKT plan-3 C13 0.020 -LKT plan-3 C14 0.020 -LKT plan-3 C15 0.020 -LKT plan-3 C9 0.020 -LKT plan-3 H11 0.020 -LKT plan-3 H12 0.020 -LKT plan-3 N2 0.020 -LKT plan-3 N3 0.020 -LKT plan-4 C4 0.020 -LKT plan-4 C5 0.020 -LKT plan-4 C8 0.020 -LKT plan-4 N 0.020 +LKT plan-1 C 0.020 +LKT plan-1 C1 0.020 +LKT plan-1 C2 0.020 +LKT plan-1 C21 0.020 +LKT plan-1 C22 0.020 +LKT plan-1 C3 0.020 +LKT plan-1 C4 0.020 +LKT plan-1 CL 0.020 +LKT plan-1 H1 0.020 +LKT plan-1 H2 0.020 +LKT plan-1 H3 0.020 +LKT plan-1 N 0.020 +LKT plan-2 C12 0.020 +LKT plan-2 C13 0.020 +LKT plan-2 C14 0.020 +LKT plan-2 C15 0.020 +LKT plan-2 C9 0.020 +LKT plan-2 H11 0.020 +LKT plan-2 H12 0.020 +LKT plan-2 N2 0.020 +LKT plan-2 N3 0.020 +LKT plan-3 C13 0.020 +LKT plan-3 C15 0.020 +LKT plan-3 C16 0.020 +LKT plan-3 C17 0.020 +LKT plan-3 C19 0.020 +LKT plan-3 C20 0.020 +LKT plan-3 H13 0.020 +LKT plan-3 N4 0.020 +LKT plan-3 N5 0.020 +LKT plan-3 N6 0.020 +LKT plan-4 C15 0.020 +LKT plan-4 C17 0.020 +LKT plan-4 C18 0.020 +LKT plan-4 C19 0.020 +LKT plan-4 C20 0.020 +LKT plan-4 H14 0.020 +LKT plan-4 H19 0.020 +LKT plan-4 H4 0.020 +LKT plan-4 N5 0.020 +LKT plan-4 N6 0.020 +LKT plan-5 C4 0.020 +LKT plan-5 C5 0.020 +LKT plan-5 C8 0.020 +LKT plan-5 N 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LKT ring-1 C1 YES +LKT ring-1 C2 YES +LKT ring-1 C3 YES +LKT ring-1 C21 YES +LKT ring-1 C YES +LKT ring-1 C4 YES +LKT ring-2 C12 YES +LKT ring-2 C13 YES +LKT ring-2 C14 YES +LKT ring-2 N2 YES +LKT ring-2 N3 YES +LKT ring-3 C15 YES +LKT ring-3 C16 YES +LKT ring-3 C20 YES +LKT ring-3 C17 YES +LKT ring-3 N5 YES +LKT ring-3 N4 YES +LKT ring-4 N6 YES +LKT ring-4 C19 YES +LKT ring-4 C20 YES +LKT ring-4 C18 YES +LKT ring-4 C17 YES +LKT ring-5 C7 NO +LKT ring-5 C8 NO +LKT ring-5 N NO +LKT ring-5 C6 NO +LKT ring-5 C5 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -LKT InChI InChI 1.03 InChI=1S/C23H19ClN8/c24-19-2-1-3-21(18(19)10-26)31-9-6-15(12-31)20(4-7-25)32-13-16(11-30-32)22-17-5-8-27-23(17)29-14-28-22/h1-3,5,8,11,13-15,20H,4,6,9,12H2,(H,27,28,29)/t15-,20-/m0/s1 -LKT InChIKey InChI 1.03 BKUZTJNOISYCFG-YWZLYKJASA-N -LKT SMILES_CANONICAL CACTVS 3.385 Clc1cccc(N2CC[C@@H](C2)[C@H](CC#N)n3cc(cn3)c4ncnc5[nH]ccc45)c1C#N -LKT SMILES CACTVS 3.385 Clc1cccc(N2CC[CH](C2)[CH](CC#N)n3cc(cn3)c4ncnc5[nH]ccc45)c1C#N -LKT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(c(c(c1)Cl)C#N)N2CC[C@@H](C2)[C@H](CC#N)n3cc(cn3)c4c5cc[nH]c5ncn4 -LKT SMILES "OpenEye OEToolkits" 2.0.7 c1cc(c(c(c1)Cl)C#N)N2CCC(C2)C(CC#N)n3cc(cn3)c4c5cc[nH]c5ncn4 +LKT InChI InChI 1.03 "InChI=1S/C23H19ClN8/c24-19-2-1-3-21(18(19)10-26)31-9-6-15(12-31)20(4-7-25)32-13-16(11-30-32)22-17-5-8-27-23(17)29-14-28-22/h1-3,5,8,11,13-15,20H,4,6,9,12H2,(H,27,28,29)/t15-,20-/m0/s1" +LKT InChIKey InChI 1.03 BKUZTJNOISYCFG-YWZLYKJASA-N +LKT SMILES_CANONICAL CACTVS 3.385 "Clc1cccc(N2CC[C@@H](C2)[C@H](CC#N)n3cc(cn3)c4ncnc5[nH]ccc45)c1C#N" +LKT SMILES CACTVS 3.385 "Clc1cccc(N2CC[CH](C2)[CH](CC#N)n3cc(cn3)c4ncnc5[nH]ccc45)c1C#N" +LKT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)Cl)C#N)N2CC[C@@H](C2)[C@H](CC#N)n3cc(cn3)c4c5cc[nH]c5ncn4" +LKT SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)Cl)C#N)N2CCC(C2)C(CC#N)n3cc(cn3)c4c5cc[nH]c5ncn4" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -LKT acedrg 243 "dictionary generator" -LKT acedrg_database 11 "data source" -LKT rdkit 2017.03.2 "Chemoinformatics tool" -LKT refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LKT acedrg 326 "dictionary generator" +LKT acedrg_database 12 "data source" +LKT rdkit 2023.03.3 "Chemoinformatics tool" +LKT servalcat 0.4.120 'optimization tool' diff --git a/l/LKY.cif b/l/LKY.cif index a2ea9352a..71ee80704 100644 --- a/l/LKY.cif +++ b/l/LKY.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,162 +7,234 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -LKY LKY 3-cyano-N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)benzamide NON-POLYMER 65 34 . -# +LKY LKY "3-cyano-N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)benzamide" NON-POLYMER 65 34 . + data_comp_LKY -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LKY C1 C CR6 0 4.228 -27.864 14.270 -LKY C11 C CH1 0 12.090 -25.296 15.928 -LKY C12 C CH2 0 12.897 -24.472 16.946 -LKY C13 C CH2 0 13.059 -23.105 16.288 -LKY C14 C CH2 0 12.943 -23.313 14.821 -LKY C15 C CH2 0 12.655 -24.795 14.589 -LKY C16 C CH1 0 8.479 -25.259 14.771 -LKY C18 C CH3 0 8.655 -24.012 13.919 -LKY C19 C CH2 0 7.596 -26.293 14.103 -LKY C2 C CH3 0 4.312 -27.595 12.786 -LKY C20 C CR16 0 5.248 -28.552 16.367 -LKY C21 C CR6 0 4.045 -28.351 17.004 -LKY C23 C CR16 0 2.927 -27.917 16.333 -LKY C24 C CR6 0 3.024 -27.674 14.968 -LKY C26 C C 0 1.303 -25.990 14.318 -LKY C28 C CR6 0 0.010 -25.815 13.583 -LKY C29 C CR16 0 -0.064 -26.055 12.213 -LKY C3 C CR6 0 5.361 -28.313 14.995 -LKY C30 C CR16 0 -1.262 -25.891 11.536 -LKY C31 C CR16 0 -2.396 -25.480 12.208 -LKY C32 C CR6 0 -2.329 -25.235 13.574 -LKY C33 C CSP 0 -3.506 -24.805 14.290 -LKY C35 C CR16 0 -1.131 -25.399 14.261 -LKY C4 C CH2 0 6.699 -28.546 14.325 -LKY C6 C CH2 0 9.089 -28.136 14.503 -LKY C7 C CH2 0 10.162 -27.066 14.430 -LKY C9 C C 0 10.578 -25.168 16.036 -LKY F22 F F 0 3.953 -28.588 18.341 -LKY N25 N NH1 0 1.856 -27.228 14.285 -LKY N34 N NSP 0 -4.438 -24.439 14.854 -LKY N5 N NT 0 7.744 -27.599 14.749 -LKY N8 N NR6 0 9.788 -25.846 15.158 -LKY O10 O O 0 10.088 -24.363 16.830 -LKY O27 O O 0 1.812 -25.044 14.912 -LKY H1 H H 0 12.342 -26.243 16.047 -LKY H2 H H 0 12.425 -24.398 17.798 -LKY H29 H H 0 13.769 -24.883 17.106 -LKY H3 H H 0 13.942 -22.715 16.512 -LKY H30 H H 0 12.355 -22.483 16.605 -LKY H4 H H 0 13.785 -23.051 14.369 -LKY H31 H H 0 12.208 -22.759 14.453 -LKY H5 H H 0 12.008 -24.914 13.868 -LKY H32 H H 0 13.475 -25.275 14.360 -LKY H6 H H 0 8.023 -24.983 15.593 -LKY H7 H H 0 7.811 -23.785 13.498 -LKY H8 H H 0 9.323 -24.179 13.235 -LKY H9 H H 0 8.945 -23.274 14.480 -LKY H10 H H 0 6.653 -25.997 14.164 -LKY H11 H H 0 7.830 -26.365 13.144 -LKY H12 H H 0 5.022 -26.955 12.613 -LKY H13 H H 0 3.475 -27.233 12.459 -LKY H14 H H 0 4.505 -28.423 12.318 -LKY H15 H H 0 6.017 -28.856 16.857 -LKY H16 H H 0 2.110 -27.784 16.782 -LKY H17 H H 0 0.701 -26.337 11.744 -LKY H18 H H 0 -1.303 -26.059 10.607 -LKY H19 H H 0 -3.206 -25.369 11.742 -LKY H20 H H 0 -1.091 -25.230 15.192 -LKY H21 H H 0 6.604 -28.500 13.350 -LKY H22 H H 0 6.994 -29.457 14.546 -LKY H23 H H 0 9.315 -28.763 15.220 -LKY H24 H H 0 9.087 -28.637 13.663 -LKY H25 H H 0 10.327 -26.841 13.492 -LKY H26 H H 0 10.987 -27.434 14.795 -LKY H27 H H 0 1.460 -27.838 13.795 +LKY C1 C1 C CR6 0 4.409 -27.934 14.652 +LKY C11 C2 C CH1 0 12.182 -24.430 15.325 +LKY C12 C3 C CH2 0 12.981 -23.639 16.356 +LKY C13 C4 C CH2 0 13.235 -22.261 15.740 +LKY C14 C5 C CH2 0 12.970 -22.377 14.279 +LKY C15 C6 C CH2 0 12.656 -23.848 14.002 +LKY C16 C7 C CH1 0 8.592 -24.936 14.209 +LKY C18 C8 C CH3 0 8.716 -23.982 13.021 +LKY C19 C9 C CH2 0 7.677 -26.134 13.909 +LKY C2 C10 C CH3 0 4.354 -27.839 13.125 +LKY C20 C11 C CR16 0 5.661 -28.227 16.717 +LKY C21 C12 C CR6 0 4.502 -28.048 17.427 +LKY C23 C13 C CR16 0 3.301 -27.811 16.810 +LKY C24 C14 C CR6 0 3.258 -27.700 15.426 +LKY C26 C15 C C 0 0.844 -26.785 15.151 +LKY C28 C16 C CR6 0 -0.335 -26.784 14.205 +LKY C29 C17 C CR16 0 -0.322 -27.306 12.910 +LKY C3 C18 C CR6 0 5.638 -28.160 15.322 +LKY C30 C19 C CR16 0 -1.450 -27.269 12.110 +LKY C31 C20 C CR16 0 -2.628 -26.724 12.577 +LKY C32 C21 C CR6 0 -2.665 -26.209 13.864 +LKY C33 C22 C CSP 0 -3.885 -25.634 14.375 +LKY C35 C23 C CR16 0 -1.534 -26.242 14.668 +LKY C4 C24 C CH2 0 6.960 -28.389 14.592 +LKY C6 C25 C CH2 0 9.332 -27.819 14.532 +LKY C7 C26 C CH2 0 10.362 -26.732 14.276 +LKY C9 C27 C C 0 10.662 -24.503 15.467 +LKY F22 F1 F F 0 4.538 -28.109 18.785 +LKY N25 N1 N NH1 0 1.953 -27.506 14.804 +LKY N34 N2 N NSP 0 -4.852 -25.177 14.779 +LKY N5 N3 N N30 0 7.963 -27.311 14.751 +LKY N8 N4 N NH0 0 9.923 -25.389 14.724 +LKY O10 O1 O O 0 10.123 -23.630 16.159 +LKY O27 O2 O O 0 0.812 -26.109 16.175 +LKY H1 H1 H H 0 12.559 -25.342 15.399 +LKY H2 H2 H H 0 13.831 -24.089 16.548 +LKY H29 H29 H H 0 12.483 -23.555 17.196 +LKY H3 H3 H H 0 12.640 -21.587 16.144 +LKY H30 H30 H H 0 14.168 -21.981 15.896 +LKY H4 H4 H H 0 12.207 -21.806 14.022 +LKY H31 H31 H H 0 13.759 -22.089 13.763 +LKY H5 H5 H H 0 13.457 -24.318 13.685 +LKY H32 H32 H H 0 11.959 -23.929 13.316 +LKY H6 H6 H H 0 8.155 -24.431 14.934 +LKY H7 H7 H H 0 7.831 -23.695 12.736 +LKY H8 H8 H H 0 9.161 -24.435 12.284 +LKY H9 H9 H H 0 9.237 -23.204 13.282 +LKY H10 H10 H H 0 7.752 -26.381 12.960 +LKY H11 H11 H H 0 6.751 -25.849 14.059 +LKY H12 H12 H H 0 5.062 -27.259 12.800 +LKY H13 H13 H H 0 3.508 -27.467 12.835 +LKY H14 H14 H H 0 4.463 -28.725 12.740 +LKY H15 H15 H H 0 6.484 -28.395 17.164 +LKY H16 H16 H H 0 2.523 -27.689 17.317 +LKY H17 H17 H H 0 0.467 -27.677 12.561 +LKY H18 H18 H H 0 -1.413 -27.623 11.231 +LKY H19 H19 H H 0 -3.394 -26.704 12.027 +LKY H20 H20 H H 0 -1.580 -25.886 15.543 +LKY H21 H21 H H 0 7.343 -29.232 14.926 +LKY H22 H22 H H 0 6.806 -28.559 13.639 +LKY H23 H23 H H 0 9.609 -28.332 15.325 +LKY H24 H24 H H 0 9.336 -28.435 13.765 +LKY H25 H25 H H 0 11.182 -26.984 14.743 +LKY H26 H26 H H 0 10.568 -26.702 13.316 +LKY H27 H27 H H 0 1.831 -28.085 14.179 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LKY C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(CH3){1|C<3>,2|H<1>} +LKY C11 C[5](C[5]C[5]HH)2(CN[6]O)(H){4|H<1>} +LKY C12 C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>} +LKY C13 C[5](C[5]C[5]HH)2(H)2{1|C<3>,3|H<1>} +LKY C14 C[5](C[5]C[5]HH)2(H)2{1|C<3>,3|H<1>} +LKY C15 C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>} +LKY C16 C[6](C[6]N[6]HH)(N[6]C[6]C)(CH3)(H){2|C<4>,2|H<1>} +LKY C18 C(C[6]C[6]N[6]H)(H)3 +LKY C19 C[6](C[6]N[6]CH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +LKY C2 C(C[6a]C[6a]2)(H)3 +LKY C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<3>,1|C<4>,1|H<1>} +LKY C21 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|C<4>,1|N<3>} +LKY C23 C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +LKY C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCH){1|C<3>,1|C<4>,1|F<1>} +LKY C26 C(C[6a]C[6a]2)(NC[6a]H)(O) +LKY C28 C[6a](C[6a]C[6a]H)2(CNO){1|C<2>,1|C<3>,1|H<1>} +LKY C29 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +LKY C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN[6]HH){1|C<3>,1|F<1>,1|N<3>} +LKY C30 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|C<3>} +LKY C31 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +LKY C32 C[6a](C[6a]C[6a]H)2(CN){1|H<1>,2|C<3>} +LKY C33 C(C[6a]C[6a]2)(N) +LKY C35 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +LKY C4 C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +LKY C6 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +LKY C7 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|H<1>,3|C<4>} +LKY C9 C(C[5]C[5]2H)(N[6]C[6]2)(O) +LKY F22 F(C[6a]C[6a]2) +LKY N25 N(C[6a]C[6a]2)(CC[6a]O)(H) +LKY N34 N(CC[6a]) +LKY N5 N[6](C[6]C[6]HH)2(CC[6a]HH){1|C<4>,1|N<3>,3|H<1>} +LKY N8 N[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[5]O){1|N<3>,4|H<1>} +LKY O10 O(CC[5]N[6]) +LKY O27 O(CC[6a]N) +LKY H1 H(C[5]C[5]2C) +LKY H2 H(C[5]C[5]2H) +LKY H29 H(C[5]C[5]2H) +LKY H3 H(C[5]C[5]2H) +LKY H30 H(C[5]C[5]2H) +LKY H4 H(C[5]C[5]2H) +LKY H31 H(C[5]C[5]2H) +LKY H5 H(C[5]C[5]2H) +LKY H32 H(C[5]C[5]2H) +LKY H6 H(C[6]C[6]N[6]C) +LKY H7 H(CC[6]HH) +LKY H8 H(CC[6]HH) +LKY H9 H(CC[6]HH) +LKY H10 H(C[6]C[6]N[6]H) +LKY H11 H(C[6]C[6]N[6]H) +LKY H12 H(CC[6a]HH) +LKY H13 H(CC[6a]HH) +LKY H14 H(CC[6a]HH) +LKY H15 H(C[6a]C[6a]2) +LKY H16 H(C[6a]C[6a]2) +LKY H17 H(C[6a]C[6a]2) +LKY H18 H(C[6a]C[6a]2) +LKY H19 H(C[6a]C[6a]2) +LKY H20 H(C[6a]C[6a]2) +LKY H21 H(CC[6a]N[6]H) +LKY H22 H(CC[6a]N[6]H) +LKY H23 H(C[6]C[6]N[6]H) +LKY H24 H(C[6]C[6]N[6]H) +LKY H25 H(C[6]C[6]N[6]H) +LKY H26 H(C[6]C[6]N[6]H) +LKY H27 H(NC[6a]C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LKY C30 C31 SINGLE y 1.377 0.0100 1.377 0.0100 -LKY C29 C30 DOUBLE y 1.381 0.0104 1.381 0.0104 -LKY C31 C32 DOUBLE y 1.386 0.0100 1.386 0.0100 -LKY C28 C29 SINGLE y 1.389 0.0100 1.389 0.0100 -LKY C32 C33 SINGLE n 1.443 0.0100 1.443 0.0100 -LKY C32 C35 SINGLE y 1.387 0.0100 1.387 0.0100 -LKY C33 N34 TRIPLE n 1.149 0.0200 1.149 0.0200 -LKY C1 C2 SINGLE n 1.505 0.0100 1.505 0.0100 -LKY C28 C35 DOUBLE y 1.388 0.0100 1.388 0.0100 -LKY C26 C28 SINGLE n 1.496 0.0100 1.496 0.0100 -LKY C14 C15 SINGLE n 1.526 0.0120 1.526 0.0120 -LKY C11 C15 SINGLE n 1.538 0.0112 1.538 0.0112 -LKY C7 N8 SINGLE n 1.461 0.0100 1.461 0.0100 -LKY C6 C7 SINGLE n 1.512 0.0100 1.512 0.0100 -LKY C16 C18 SINGLE n 1.520 0.0100 1.520 0.0100 -LKY C26 N25 SINGLE n 1.351 0.0126 1.351 0.0126 -LKY C24 N25 SINGLE n 1.419 0.0147 1.419 0.0147 -LKY C13 C14 SINGLE n 1.476 0.0200 1.476 0.0200 -LKY C26 O27 DOUBLE n 1.226 0.0100 1.226 0.0100 -LKY C16 N8 SINGLE n 1.477 0.0100 1.477 0.0100 -LKY C9 N8 SINGLE n 1.345 0.0124 1.345 0.0124 -LKY C1 C24 DOUBLE y 1.395 0.0100 1.395 0.0100 -LKY C1 C3 SINGLE y 1.404 0.0100 1.404 0.0100 -LKY C6 N5 SINGLE n 1.463 0.0100 1.463 0.0100 -LKY C11 C9 SINGLE n 1.512 0.0122 1.512 0.0122 -LKY C11 C12 SINGLE n 1.538 0.0112 1.538 0.0112 -LKY C16 C19 SINGLE n 1.513 0.0100 1.513 0.0100 -LKY C19 N5 SINGLE n 1.462 0.0100 1.462 0.0100 -LKY C23 C24 SINGLE y 1.387 0.0100 1.387 0.0100 -LKY C9 O10 DOUBLE n 1.229 0.0108 1.229 0.0108 -LKY C4 N5 SINGLE n 1.468 0.0100 1.468 0.0100 -LKY C3 C4 SINGLE n 1.509 0.0100 1.509 0.0100 -LKY C12 C13 SINGLE n 1.526 0.0120 1.526 0.0120 -LKY C20 C3 DOUBLE y 1.393 0.0100 1.393 0.0100 -LKY C21 C23 DOUBLE y 1.374 0.0100 1.374 0.0100 -LKY C20 C21 SINGLE y 1.374 0.0100 1.374 0.0100 -LKY C21 F22 SINGLE n 1.361 0.0100 1.361 0.0100 -LKY C11 H1 SINGLE n 1.089 0.0100 0.989 0.0148 -LKY C12 H2 SINGLE n 1.089 0.0100 0.977 0.0165 -LKY C12 H29 SINGLE n 1.089 0.0100 0.977 0.0165 -LKY C13 H3 SINGLE n 1.089 0.0100 0.991 0.0100 -LKY C13 H30 SINGLE n 1.089 0.0100 0.991 0.0100 -LKY C14 H4 SINGLE n 1.089 0.0100 0.991 0.0100 -LKY C14 H31 SINGLE n 1.089 0.0100 0.991 0.0100 -LKY C15 H5 SINGLE n 1.089 0.0100 0.977 0.0165 -LKY C15 H32 SINGLE n 1.089 0.0100 0.977 0.0165 -LKY C16 H6 SINGLE n 1.089 0.0100 0.980 0.0100 -LKY C18 H7 SINGLE n 1.089 0.0100 0.971 0.0171 -LKY C18 H8 SINGLE n 1.089 0.0100 0.971 0.0171 -LKY C18 H9 SINGLE n 1.089 0.0100 0.971 0.0171 -LKY C19 H10 SINGLE n 1.089 0.0100 0.990 0.0100 -LKY C19 H11 SINGLE n 1.089 0.0100 0.990 0.0100 -LKY C2 H12 SINGLE n 1.089 0.0100 0.971 0.0135 -LKY C2 H13 SINGLE n 1.089 0.0100 0.971 0.0135 -LKY C2 H14 SINGLE n 1.089 0.0100 0.971 0.0135 -LKY C20 H15 SINGLE n 1.082 0.0130 0.961 0.0200 -LKY C23 H16 SINGLE n 1.082 0.0130 0.942 0.0126 -LKY C29 H17 SINGLE n 1.082 0.0130 0.941 0.0168 -LKY C30 H18 SINGLE n 1.082 0.0130 0.945 0.0124 -LKY C31 H19 SINGLE n 1.082 0.0130 0.941 0.0168 -LKY C35 H20 SINGLE n 1.082 0.0130 0.948 0.0147 -LKY C4 H21 SINGLE n 1.089 0.0100 0.982 0.0103 -LKY C4 H22 SINGLE n 1.089 0.0100 0.982 0.0103 -LKY C6 H23 SINGLE n 1.089 0.0100 0.978 0.0109 -LKY C6 H24 SINGLE n 1.089 0.0100 0.978 0.0109 -LKY C7 H25 SINGLE n 1.089 0.0100 0.978 0.0161 -LKY C7 H26 SINGLE n 1.089 0.0100 0.978 0.0161 -LKY N25 H27 SINGLE n 1.016 0.0100 0.876 0.0200 +LKY C30 C31 SINGLE y 1.382 0.0121 1.382 0.0121 +LKY C29 C30 DOUBLE y 1.382 0.0111 1.382 0.0111 +LKY C31 C32 DOUBLE y 1.390 0.0127 1.390 0.0127 +LKY C28 C29 SINGLE y 1.389 0.0100 1.389 0.0100 +LKY C32 C33 SINGLE n 1.443 0.0100 1.443 0.0100 +LKY C32 C35 SINGLE y 1.389 0.0100 1.389 0.0100 +LKY C33 N34 TRIPLE n 1.143 0.0104 1.143 0.0104 +LKY C1 C2 SINGLE n 1.507 0.0166 1.507 0.0166 +LKY C28 C35 DOUBLE y 1.390 0.0100 1.390 0.0100 +LKY C26 C28 SINGLE n 1.497 0.0100 1.497 0.0100 +LKY C14 C15 SINGLE n 1.530 0.0100 1.530 0.0100 +LKY C11 C15 SINGLE n 1.508 0.0200 1.508 0.0200 +LKY C7 N8 SINGLE n 1.466 0.0100 1.466 0.0100 +LKY C6 C7 SINGLE n 1.514 0.0100 1.514 0.0100 +LKY C16 C18 SINGLE n 1.523 0.0100 1.523 0.0100 +LKY C26 N25 SINGLE n 1.353 0.0118 1.353 0.0118 +LKY C24 N25 SINGLE n 1.428 0.0187 1.428 0.0187 +LKY C13 C14 SINGLE n 1.490 0.0200 1.490 0.0200 +LKY C26 O27 DOUBLE n 1.226 0.0100 1.226 0.0100 +LKY C16 N8 SINGLE n 1.479 0.0100 1.479 0.0100 +LKY C9 N8 SINGLE n 1.350 0.0100 1.350 0.0100 +LKY C1 C24 DOUBLE y 1.393 0.0100 1.393 0.0100 +LKY C1 C3 SINGLE y 1.402 0.0109 1.402 0.0109 +LKY C6 N5 SINGLE n 1.462 0.0100 1.462 0.0100 +LKY C11 C9 SINGLE n 1.513 0.0101 1.513 0.0101 +LKY C11 C12 SINGLE n 1.508 0.0200 1.508 0.0200 +LKY C16 C19 SINGLE n 1.527 0.0100 1.527 0.0100 +LKY C19 N5 SINGLE n 1.463 0.0100 1.463 0.0100 +LKY C23 C24 SINGLE y 1.387 0.0100 1.387 0.0100 +LKY C9 O10 DOUBLE n 1.229 0.0152 1.229 0.0152 +LKY C4 N5 SINGLE n 1.465 0.0100 1.465 0.0100 +LKY C3 C4 SINGLE n 1.507 0.0160 1.507 0.0160 +LKY C12 C13 SINGLE n 1.530 0.0100 1.530 0.0100 +LKY C20 C3 DOUBLE y 1.397 0.0107 1.397 0.0107 +LKY C21 C23 DOUBLE y 1.375 0.0100 1.375 0.0100 +LKY C20 C21 SINGLE y 1.375 0.0100 1.375 0.0100 +LKY C21 F22 SINGLE n 1.360 0.0122 1.360 0.0122 +LKY C11 H1 SINGLE n 1.092 0.0100 0.993 0.0187 +LKY C12 H2 SINGLE n 1.092 0.0100 0.981 0.0144 +LKY C12 H29 SINGLE n 1.092 0.0100 0.981 0.0144 +LKY C13 H3 SINGLE n 1.092 0.0100 0.986 0.0100 +LKY C13 H30 SINGLE n 1.092 0.0100 0.986 0.0100 +LKY C14 H4 SINGLE n 1.092 0.0100 0.986 0.0100 +LKY C14 H31 SINGLE n 1.092 0.0100 0.986 0.0100 +LKY C15 H5 SINGLE n 1.092 0.0100 0.981 0.0144 +LKY C15 H32 SINGLE n 1.092 0.0100 0.981 0.0144 +LKY C16 H6 SINGLE n 1.092 0.0100 0.986 0.0117 +LKY C18 H7 SINGLE n 1.092 0.0100 0.972 0.0150 +LKY C18 H8 SINGLE n 1.092 0.0100 0.972 0.0150 +LKY C18 H9 SINGLE n 1.092 0.0100 0.972 0.0150 +LKY C19 H10 SINGLE n 1.092 0.0100 0.980 0.0129 +LKY C19 H11 SINGLE n 1.092 0.0100 0.980 0.0129 +LKY C2 H12 SINGLE n 1.092 0.0100 0.972 0.0144 +LKY C2 H13 SINGLE n 1.092 0.0100 0.972 0.0144 +LKY C2 H14 SINGLE n 1.092 0.0100 0.972 0.0144 +LKY C20 H15 SINGLE n 1.085 0.0150 0.951 0.0200 +LKY C23 H16 SINGLE n 1.085 0.0150 0.938 0.0153 +LKY C29 H17 SINGLE n 1.085 0.0150 0.942 0.0169 +LKY C30 H18 SINGLE n 1.085 0.0150 0.948 0.0134 +LKY C31 H19 SINGLE n 1.085 0.0150 0.943 0.0163 +LKY C35 H20 SINGLE n 1.085 0.0150 0.947 0.0149 +LKY C4 H21 SINGLE n 1.092 0.0100 0.982 0.0141 +LKY C4 H22 SINGLE n 1.092 0.0100 0.982 0.0141 +LKY C6 H23 SINGLE n 1.092 0.0100 0.983 0.0115 +LKY C6 H24 SINGLE n 1.092 0.0100 0.983 0.0115 +LKY C7 H25 SINGLE n 1.092 0.0100 0.980 0.0181 +LKY C7 H26 SINGLE n 1.092 0.0100 0.980 0.0181 +LKY N25 H27 SINGLE n 1.013 0.0120 0.873 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -171,130 +242,131 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LKY C2 C1 C24 120.797 1.50 -LKY C2 C1 C3 120.330 1.50 -LKY C24 C1 C3 118.873 1.50 -LKY C15 C11 C9 113.837 1.71 -LKY C15 C11 C12 104.385 1.50 -LKY C15 C11 H1 108.610 1.91 -LKY C9 C11 C12 113.837 1.71 -LKY C9 C11 H1 108.646 1.50 -LKY C12 C11 H1 108.610 1.91 -LKY C11 C12 C13 105.254 1.50 -LKY C11 C12 H2 110.667 1.50 -LKY C11 C12 H29 110.667 1.50 -LKY C13 C12 H2 110.744 1.50 -LKY C13 C12 H29 110.744 1.50 -LKY H2 C12 H29 108.821 1.50 -LKY C14 C13 C12 106.544 3.00 -LKY C14 C13 H3 110.679 1.50 -LKY C14 C13 H30 110.679 1.50 -LKY C12 C13 H3 110.704 1.50 -LKY C12 C13 H30 110.704 1.50 -LKY H3 C13 H30 108.634 1.62 -LKY C15 C14 C13 106.544 3.00 -LKY C15 C14 H4 110.704 1.50 -LKY C15 C14 H31 110.704 1.50 -LKY C13 C14 H4 110.679 1.50 -LKY C13 C14 H31 110.679 1.50 -LKY H4 C14 H31 108.634 1.62 -LKY C14 C15 C11 105.254 1.50 -LKY C14 C15 H5 110.744 1.50 -LKY C14 C15 H32 110.744 1.50 -LKY C11 C15 H5 110.667 1.50 -LKY C11 C15 H32 110.667 1.50 -LKY H5 C15 H32 108.821 1.50 -LKY C18 C16 N8 111.899 1.50 -LKY C18 C16 C19 112.918 1.50 -LKY C18 C16 H6 107.389 1.50 -LKY N8 C16 C19 109.349 1.50 -LKY N8 C16 H6 107.415 1.50 -LKY C19 C16 H6 107.914 1.50 -LKY C16 C18 H7 109.466 1.50 -LKY C16 C18 H8 109.466 1.50 -LKY C16 C18 H9 109.466 1.50 -LKY H7 C18 H8 109.356 1.50 -LKY H7 C18 H9 109.356 1.50 -LKY H8 C18 H9 109.356 1.50 -LKY C16 C19 N5 111.380 1.89 -LKY C16 C19 H10 109.584 1.50 -LKY C16 C19 H11 109.584 1.50 -LKY N5 C19 H10 109.406 1.50 -LKY N5 C19 H11 109.406 1.50 -LKY H10 C19 H11 108.248 1.50 -LKY C1 C2 H12 109.558 1.50 -LKY C1 C2 H13 109.558 1.50 -LKY C1 C2 H14 109.558 1.50 -LKY H12 C2 H13 109.348 1.50 -LKY H12 C2 H14 109.348 1.50 -LKY H13 C2 H14 109.348 1.50 -LKY C3 C20 C21 119.578 1.50 -LKY C3 C20 H15 119.533 1.50 -LKY C21 C20 H15 120.889 1.50 -LKY C23 C21 C20 122.562 1.50 -LKY C23 C21 F22 118.439 1.50 -LKY C20 C21 F22 118.998 1.50 -LKY C24 C23 C21 118.854 1.50 -LKY C24 C23 H16 120.123 1.50 -LKY C21 C23 H16 121.023 1.50 -LKY N25 C24 C1 118.764 1.50 -LKY N25 C24 C23 120.385 3.00 -LKY C1 C24 C23 120.852 1.78 -LKY C28 C26 N25 115.948 1.50 -LKY C28 C26 O27 120.916 1.50 -LKY N25 C26 O27 123.137 1.50 -LKY C29 C28 C35 119.477 1.50 -LKY C29 C28 C26 120.168 2.90 -LKY C35 C28 C26 120.355 2.69 -LKY C30 C29 C28 120.317 1.50 -LKY C30 C29 H17 119.767 1.50 -LKY C28 C29 H17 119.916 1.50 -LKY C1 C3 C4 119.808 1.50 -LKY C1 C3 C20 119.281 1.50 -LKY C4 C3 C20 120.912 1.50 -LKY C31 C30 C29 120.143 1.50 -LKY C31 C30 H18 119.929 1.50 -LKY C29 C30 H18 119.929 1.50 -LKY C30 C31 C32 119.233 1.50 -LKY C30 C31 H19 120.143 1.50 -LKY C32 C31 H19 120.624 1.50 -LKY C31 C32 C33 119.973 1.50 -LKY C31 C32 C35 120.514 1.50 -LKY C33 C32 C35 119.522 1.50 -LKY C32 C33 N34 177.968 1.50 -LKY C32 C35 C28 120.317 1.50 -LKY C32 C35 H20 119.929 1.50 -LKY C28 C35 H20 119.754 1.50 -LKY N5 C4 C3 113.178 1.54 -LKY N5 C4 H21 108.958 1.50 -LKY N5 C4 H22 108.958 1.50 -LKY C3 C4 H21 108.847 1.50 -LKY C3 C4 H22 108.847 1.50 -LKY H21 C4 H22 107.841 1.50 -LKY C7 C6 N5 110.702 1.50 -LKY C7 C6 H23 109.532 1.50 -LKY C7 C6 H24 109.532 1.50 -LKY N5 C6 H23 109.507 1.50 -LKY N5 C6 H24 109.507 1.50 -LKY H23 C6 H24 108.187 1.50 -LKY N8 C7 C6 110.222 1.50 -LKY N8 C7 H25 109.531 1.50 -LKY N8 C7 H26 109.531 1.50 -LKY C6 C7 H25 109.532 1.50 -LKY C6 C7 H26 109.532 1.50 -LKY H25 C7 H26 108.187 1.50 -LKY N8 C9 C11 117.902 1.50 -LKY N8 C9 O10 121.291 1.50 -LKY C11 C9 O10 120.806 1.50 -LKY C26 N25 C24 126.952 2.53 -LKY C26 N25 H27 117.117 2.38 -LKY C24 N25 H27 115.931 2.19 -LKY C6 N5 C19 109.128 1.50 -LKY C6 N5 C4 111.092 1.50 -LKY C19 N5 C4 111.009 1.50 -LKY C7 N8 C16 115.449 1.50 -LKY C7 N8 C9 122.840 3.00 -LKY C16 N8 C9 121.711 3.00 +LKY C2 C1 C24 120.809 1.50 +LKY C2 C1 C3 120.352 1.68 +LKY C24 C1 C3 118.840 1.50 +LKY C15 C11 C9 113.364 3.00 +LKY C15 C11 C12 103.723 1.50 +LKY C15 C11 H1 108.635 3.00 +LKY C9 C11 C12 113.364 3.00 +LKY C9 C11 H1 108.544 1.69 +LKY C12 C11 H1 108.635 3.00 +LKY C11 C12 C13 105.260 2.31 +LKY C11 C12 H2 110.754 1.50 +LKY C11 C12 H29 110.754 1.50 +LKY C13 C12 H2 110.743 1.50 +LKY C13 C12 H29 110.743 1.50 +LKY H2 C12 H29 108.721 1.84 +LKY C14 C13 C12 106.202 3.00 +LKY C14 C13 H3 110.565 1.50 +LKY C14 C13 H30 110.565 1.50 +LKY C12 C13 H3 110.744 1.50 +LKY C12 C13 H30 110.744 1.50 +LKY H3 C13 H30 108.604 1.88 +LKY C15 C14 C13 106.202 3.00 +LKY C15 C14 H4 110.744 1.50 +LKY C15 C14 H31 110.744 1.50 +LKY C13 C14 H4 110.565 1.50 +LKY C13 C14 H31 110.565 1.50 +LKY H4 C14 H31 108.604 1.88 +LKY C14 C15 C11 105.260 2.31 +LKY C14 C15 H5 110.743 1.50 +LKY C14 C15 H32 110.743 1.50 +LKY C11 C15 H5 110.754 1.50 +LKY C11 C15 H32 110.754 1.50 +LKY H5 C15 H32 108.721 1.84 +LKY C18 C16 N8 112.201 1.87 +LKY C18 C16 C19 112.174 3.00 +LKY C18 C16 H6 107.911 1.50 +LKY N8 C16 C19 108.652 1.50 +LKY N8 C16 H6 107.510 1.50 +LKY C19 C16 H6 108.067 1.50 +LKY C16 C18 H7 109.472 1.50 +LKY C16 C18 H8 109.472 1.50 +LKY C16 C18 H9 109.472 1.50 +LKY H7 C18 H8 109.376 1.50 +LKY H7 C18 H9 109.376 1.50 +LKY H8 C18 H9 109.376 1.50 +LKY C16 C19 N5 112.605 1.93 +LKY C16 C19 H10 109.439 1.50 +LKY C16 C19 H11 109.439 1.50 +LKY N5 C19 H10 109.452 1.50 +LKY N5 C19 H11 109.452 1.50 +LKY H10 C19 H11 107.998 1.50 +LKY C1 C2 H12 109.559 1.50 +LKY C1 C2 H13 109.559 1.50 +LKY C1 C2 H14 109.559 1.50 +LKY H12 C2 H13 109.334 1.91 +LKY H12 C2 H14 109.334 1.91 +LKY H13 C2 H14 109.334 1.91 +LKY C3 C20 C21 119.522 1.50 +LKY C3 C20 H15 119.583 1.50 +LKY C21 C20 H15 120.895 1.50 +LKY C23 C21 C20 122.608 1.50 +LKY C23 C21 F22 118.410 1.50 +LKY C20 C21 F22 118.981 1.50 +LKY C24 C23 C21 119.012 1.50 +LKY C24 C23 H16 120.044 1.50 +LKY C21 C23 H16 120.935 1.50 +LKY N25 C24 C1 119.777 1.50 +LKY N25 C24 C23 119.500 3.00 +LKY C1 C24 C23 120.724 2.96 +LKY C28 C26 N25 115.847 1.50 +LKY C28 C26 O27 120.994 1.50 +LKY N25 C26 O27 123.159 1.50 +LKY C29 C28 C35 119.386 1.50 +LKY C29 C28 C26 120.071 3.00 +LKY C35 C28 C26 120.543 3.00 +LKY C30 C29 C28 120.247 1.50 +LKY C30 C29 H17 119.808 1.50 +LKY C28 C29 H17 119.945 1.50 +LKY C1 C3 C4 119.910 1.50 +LKY C1 C3 C20 119.304 1.50 +LKY C4 C3 C20 120.786 1.75 +LKY C31 C30 C29 120.135 1.50 +LKY C31 C30 H18 119.932 1.50 +LKY C29 C30 H18 119.932 1.50 +LKY C30 C31 C32 119.026 1.50 +LKY C30 C31 H19 120.272 1.50 +LKY C32 C31 H19 120.701 1.50 +LKY C31 C32 C33 119.990 1.50 +LKY C31 C32 C35 120.495 1.50 +LKY C33 C32 C35 119.514 1.50 +LKY C32 C33 N34 180.000 3.00 +LKY C32 C35 C28 120.710 1.50 +LKY C32 C35 H20 119.817 1.50 +LKY C28 C35 H20 119.473 1.50 +LKY N5 C4 C3 113.350 1.50 +LKY N5 C4 H21 108.907 1.50 +LKY N5 C4 H22 108.907 1.50 +LKY C3 C4 H21 108.870 1.50 +LKY C3 C4 H22 108.870 1.50 +LKY H21 C4 H22 107.874 3.00 +LKY C7 C6 N5 110.540 1.50 +LKY C7 C6 H23 109.518 1.50 +LKY C7 C6 H24 109.518 1.50 +LKY N5 C6 H23 109.495 1.50 +LKY N5 C6 H24 109.495 1.50 +LKY H23 C6 H24 108.210 1.50 +LKY N8 C7 C6 110.134 1.50 +LKY N8 C7 H25 109.503 1.50 +LKY N8 C7 H26 109.503 1.50 +LKY C6 C7 H25 109.518 1.50 +LKY C6 C7 H26 109.518 1.50 +LKY H25 C7 H26 108.210 1.50 +LKY N8 C9 C11 117.550 1.50 +LKY N8 C9 O10 122.007 1.50 +LKY C11 C9 O10 120.443 2.37 +LKY C26 N25 C24 126.941 3.00 +LKY C26 N25 H27 117.145 3.00 +LKY C24 N25 H27 115.921 3.00 +LKY C6 N5 C19 109.264 1.69 +LKY C6 N5 C4 111.070 1.50 +LKY C19 N5 C4 110.895 1.57 +LKY C7 N8 C16 115.534 1.50 +LKY C7 N8 C9 122.936 3.00 +LKY C16 N8 C9 121.530 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -305,39 +377,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LKY const_sp2_sp2_4 C2 C1 C24 N25 0.000 5.0 2 -LKY const_48 C2 C1 C3 C4 0.000 10.0 2 -LKY sp2_sp3_13 C24 C1 C2 H12 150.000 10.0 6 -LKY const_14 C3 C20 C21 F22 180.000 10.0 2 -LKY const_18 C21 C20 C3 C4 180.000 10.0 2 -LKY const_11 F22 C21 C23 C24 180.000 10.0 2 -LKY const_sp2_sp2_6 C21 C23 C24 N25 180.000 5.0 2 -LKY sp2_sp2_9 C1 C24 N25 C26 180.000 5.0 2 -LKY sp2_sp2_1 N25 C26 C28 C29 180.000 5.0 2 -LKY sp2_sp2_7 O27 C26 N25 C24 0.000 5.0 2 -LKY const_23 C26 C28 C29 C30 180.000 10.0 2 -LKY const_43 C26 C28 C35 C32 180.000 10.0 2 -LKY const_25 C28 C29 C30 C31 0.000 10.0 2 -LKY sp2_sp3_26 C1 C3 C4 N5 -90.000 10.0 6 -LKY const_29 C29 C30 C31 C32 0.000 10.0 2 -LKY const_34 C30 C31 C32 C33 180.000 10.0 2 -LKY sp3_sp3_70 C9 C11 C12 C13 60.000 10.0 3 -LKY sp2_sp3_23 O10 C9 C11 C15 -60.000 10.0 6 -LKY sp3_sp3_7 C9 C11 C15 C14 180.000 10.0 3 -LKY other_tor_1 N34 C33 C32 C31 90.000 10.0 1 -LKY const_39 C33 C32 C35 C28 180.000 10.0 2 -LKY sp3_sp3_85 C3 C4 N5 C6 180.000 10.0 3 -LKY sp3_sp3_37 N5 C6 C7 N8 60.000 10.0 3 -LKY sp3_sp3_47 C7 C6 N5 C4 60.000 10.0 3 -LKY sp2_sp3_10 C9 N8 C7 C6 180.000 10.0 6 -LKY sp2_sp2_15 O10 C9 N8 C7 0.000 5.0 2 -LKY sp3_sp3_28 C11 C12 C13 C14 -60.000 10.0 3 -LKY sp3_sp3_19 C12 C13 C14 C15 60.000 10.0 3 -LKY sp3_sp3_10 C13 C14 C15 C11 -60.000 10.0 3 -LKY sp2_sp3_5 C9 N8 C16 C18 -60.000 10.0 6 -LKY sp3_sp3_58 N8 C16 C18 H7 180.000 10.0 3 -LKY sp3_sp3_79 C18 C16 C19 N5 60.000 10.0 3 -LKY sp3_sp3_53 C16 C19 N5 C4 180.000 10.0 3 +LKY const_0 C2 C1 C24 N25 0.000 0.0 1 +LKY const_1 C2 C1 C3 C4 0.000 0.0 1 +LKY sp2_sp3_1 C24 C1 C2 H12 150.000 20.0 6 +LKY const_2 C3 C20 C21 F22 180.000 0.0 1 +LKY const_3 C21 C20 C3 C4 180.000 0.0 1 +LKY const_4 F22 C21 C23 C24 180.000 0.0 1 +LKY const_5 C21 C23 C24 N25 180.000 0.0 1 +LKY sp2_sp2_1 C1 C24 N25 C26 180.000 5.0 2 +LKY sp2_sp2_2 N25 C26 C28 C29 180.000 5.0 2 +LKY sp2_sp2_3 O27 C26 N25 C24 0.000 5.0 2 +LKY const_6 C26 C28 C29 C30 180.000 0.0 1 +LKY const_7 C26 C28 C35 C32 180.000 0.0 1 +LKY const_8 C28 C29 C30 C31 0.000 0.0 1 +LKY sp2_sp3_2 C1 C3 C4 N5 -90.000 20.0 6 +LKY const_9 C29 C30 C31 C32 0.000 0.0 1 +LKY const_10 C30 C31 C32 C33 180.000 0.0 1 +LKY sp3_sp3_1 C9 C11 C12 C13 60.000 10.0 3 +LKY sp2_sp3_3 O10 C9 C11 C15 -60.000 20.0 6 +LKY sp3_sp3_2 C9 C11 C15 C14 180.000 10.0 3 +LKY const_11 C33 C32 C35 C28 180.000 0.0 1 +LKY sp3_sp3_3 C3 C4 N5 C6 180.000 10.0 3 +LKY sp3_sp3_4 N5 C6 C7 N8 60.000 10.0 3 +LKY sp3_sp3_5 C7 C6 N5 C4 60.000 10.0 3 +LKY sp2_sp3_4 C9 N8 C7 C6 180.000 20.0 6 +LKY sp2_sp2_4 O10 C9 N8 C7 0.000 5.0 2 +LKY sp3_sp3_6 C11 C12 C13 C14 -60.000 10.0 3 +LKY sp3_sp3_7 C12 C13 C14 C15 60.000 10.0 3 +LKY sp3_sp3_8 C13 C14 C15 C11 -60.000 10.0 3 +LKY sp2_sp3_5 C9 N8 C16 C18 -60.000 20.0 6 +LKY sp3_sp3_9 N8 C16 C18 H7 180.000 10.0 3 +LKY sp3_sp3_10 C18 C16 C19 N5 60.000 10.0 3 +LKY sp3_sp3_11 C16 C19 N5 C4 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -346,73 +418,105 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -LKY chir_1 C11 C9 C15 C12 both -LKY chir_2 C16 N8 C19 C18 positive -LKY chir_3 N5 C19 C6 C4 positive +LKY chir_1 C16 N8 C19 C18 positive +LKY chir_2 C11 C9 C15 C12 both +LKY chir_3 N5 C19 C6 C4 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -LKY plan-1 C1 0.020 -LKY plan-1 C2 0.020 -LKY plan-1 C20 0.020 -LKY plan-1 C21 0.020 -LKY plan-1 C23 0.020 -LKY plan-1 C24 0.020 -LKY plan-1 C3 0.020 -LKY plan-1 C4 0.020 -LKY plan-1 F22 0.020 -LKY plan-1 H15 0.020 -LKY plan-1 H16 0.020 -LKY plan-1 N25 0.020 -LKY plan-2 C26 0.020 -LKY plan-2 C28 0.020 -LKY plan-2 C29 0.020 -LKY plan-2 C30 0.020 -LKY plan-2 C31 0.020 -LKY plan-2 C32 0.020 -LKY plan-2 C33 0.020 -LKY plan-2 C35 0.020 -LKY plan-2 H17 0.020 -LKY plan-2 H18 0.020 -LKY plan-2 H19 0.020 -LKY plan-2 H20 0.020 -LKY plan-3 C26 0.020 -LKY plan-3 C28 0.020 -LKY plan-3 N25 0.020 -LKY plan-3 O27 0.020 -LKY plan-4 C11 0.020 -LKY plan-4 C9 0.020 -LKY plan-4 N8 0.020 -LKY plan-4 O10 0.020 -LKY plan-5 C24 0.020 -LKY plan-5 C26 0.020 -LKY plan-5 H27 0.020 -LKY plan-5 N25 0.020 -LKY plan-6 C16 0.020 -LKY plan-6 C7 0.020 -LKY plan-6 C9 0.020 -LKY plan-6 N8 0.020 +LKY plan-1 C1 0.020 +LKY plan-1 C2 0.020 +LKY plan-1 C20 0.020 +LKY plan-1 C21 0.020 +LKY plan-1 C23 0.020 +LKY plan-1 C24 0.020 +LKY plan-1 C3 0.020 +LKY plan-1 C4 0.020 +LKY plan-1 F22 0.020 +LKY plan-1 H15 0.020 +LKY plan-1 H16 0.020 +LKY plan-1 N25 0.020 +LKY plan-2 C26 0.020 +LKY plan-2 C28 0.020 +LKY plan-2 C29 0.020 +LKY plan-2 C30 0.020 +LKY plan-2 C31 0.020 +LKY plan-2 C32 0.020 +LKY plan-2 C33 0.020 +LKY plan-2 C35 0.020 +LKY plan-2 H17 0.020 +LKY plan-2 H18 0.020 +LKY plan-2 H19 0.020 +LKY plan-2 H20 0.020 +LKY plan-3 C26 0.020 +LKY plan-3 C28 0.020 +LKY plan-3 N25 0.020 +LKY plan-3 O27 0.020 +LKY plan-4 C11 0.020 +LKY plan-4 C9 0.020 +LKY plan-4 N8 0.020 +LKY plan-4 O10 0.020 +LKY plan-5 C24 0.020 +LKY plan-5 C26 0.020 +LKY plan-5 H27 0.020 +LKY plan-5 N25 0.020 +LKY plan-6 C16 0.020 +LKY plan-6 C7 0.020 +LKY plan-6 C9 0.020 +LKY plan-6 N8 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LKY ring-1 C1 YES +LKY ring-1 C20 YES +LKY ring-1 C21 YES +LKY ring-1 C23 YES +LKY ring-1 C24 YES +LKY ring-1 C3 YES +LKY ring-2 C28 YES +LKY ring-2 C29 YES +LKY ring-2 C30 YES +LKY ring-2 C31 YES +LKY ring-2 C32 YES +LKY ring-2 C35 YES +LKY ring-3 C11 NO +LKY ring-3 C12 NO +LKY ring-3 C13 NO +LKY ring-3 C14 NO +LKY ring-3 C15 NO +LKY ring-4 C16 NO +LKY ring-4 C19 NO +LKY ring-4 C6 NO +LKY ring-4 C7 NO +LKY ring-4 N5 NO +LKY ring-4 N8 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -LKY SMILES ACDLabs 12.01 c1(c(cc(cc1CN2CC(C)N(CC2)C(C3CCCC3)=O)F)NC(=O)c4cc(ccc4)C#N)C -LKY InChI InChI 1.03 InChI=1S/C27H31FN4O2/c1-18-16-31(10-11-32(18)27(34)21-7-3-4-8-21)17-23-13-24(28)14-25(19(23)2)30-26(33)22-9-5-6-20(12-22)15-29/h5-6,9,12-14,18,21H,3-4,7-8,10-11,16-17H2,1-2H3,(H,30,33)/t18-/m0/s1 -LKY InChIKey InChI 1.03 AQGBWBMWWNRWNU-SFHVURJKSA-N -LKY SMILES_CANONICAL CACTVS 3.385 C[C@H]1CN(CCN1C(=O)C2CCCC2)Cc3cc(F)cc(NC(=O)c4cccc(c4)C#N)c3C -LKY SMILES CACTVS 3.385 C[CH]1CN(CCN1C(=O)C2CCCC2)Cc3cc(F)cc(NC(=O)c4cccc(c4)C#N)c3C -LKY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1c(cc(cc1NC(=O)c2cccc(c2)C#N)F)CN3CCN([C@H](C3)C)C(=O)C4CCCC4 -LKY SMILES "OpenEye OEToolkits" 2.0.7 Cc1c(cc(cc1NC(=O)c2cccc(c2)C#N)F)CN3CCN(C(C3)C)C(=O)C4CCCC4 +LKY SMILES ACDLabs 12.01 "c1(c(cc(cc1CN2CC(C)N(CC2)C(C3CCCC3)=O)F)NC(=O)c4cc(ccc4)C#N)C" +LKY InChI InChI 1.03 "InChI=1S/C27H31FN4O2/c1-18-16-31(10-11-32(18)27(34)21-7-3-4-8-21)17-23-13-24(28)14-25(19(23)2)30-26(33)22-9-5-6-20(12-22)15-29/h5-6,9,12-14,18,21H,3-4,7-8,10-11,16-17H2,1-2H3,(H,30,33)/t18-/m0/s1" +LKY InChIKey InChI 1.03 AQGBWBMWWNRWNU-SFHVURJKSA-N +LKY SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CN(CCN1C(=O)C2CCCC2)Cc3cc(F)cc(NC(=O)c4cccc(c4)C#N)c3C" +LKY SMILES CACTVS 3.385 "C[CH]1CN(CCN1C(=O)C2CCCC2)Cc3cc(F)cc(NC(=O)c4cccc(c4)C#N)c3C" +LKY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cc(cc1NC(=O)c2cccc(c2)C#N)F)CN3CCN([C@H](C3)C)C(=O)C4CCCC4" +LKY SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(cc(cc1NC(=O)c2cccc(c2)C#N)F)CN3CCN(C(C3)C)C(=O)C4CCCC4" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -LKY acedrg 243 "dictionary generator" -LKY acedrg_database 11 "data source" -LKY rdkit 2017.03.2 "Chemoinformatics tool" -LKY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LKY acedrg 326 "dictionary generator" +LKY acedrg_database 12 "data source" +LKY rdkit 2023.03.3 "Chemoinformatics tool" +LKY servalcat 0.4.120 'optimization tool' diff --git a/l/LMY.cif b/l/LMY.cif index 4855e1884..b3748ef96 100644 --- a/l/LMY.cif +++ b/l/LMY.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,195 +7,282 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -LMY LMY ~{N}-[3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]methanamide NON-POLYMER 80 45 . -# +LMY LMY "~{N}-[3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]methanamide" NON-POLYMER 80 45 . + data_comp_LMY -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LMY C10 C CH2 0 7.381 8.309 -13.601 -LMY C20 C CH2 0 13.891 14.441 -11.820 -LMY C22 C CH2 0 13.075 14.402 -9.556 -LMY C24 C CH2 0 14.326 16.315 -10.347 -LMY C26 C CR6 0 15.215 17.874 -12.184 -LMY C28 C CR56 0 13.892 19.836 -12.781 -LMY C01 C CR6 0 13.299 8.417 -11.982 -LMY C03 C CR6 0 11.783 10.188 -11.797 -LMY C04 C CR56 0 10.777 9.348 -12.345 -LMY C05 C CR56 0 11.151 8.016 -12.692 -LMY C07 C CR15 0 9.383 9.590 -12.637 -LMY C08 C CR5 0 8.788 8.499 -13.162 -LMY C11 C CT 0 6.500 7.686 -12.536 -LMY C16 C CH3 0 15.139 7.847 -10.480 -LMY C18 C CH1 0 12.524 12.486 -11.062 -LMY C19 C CH2 0 12.894 13.367 -12.241 -LMY C23 C CH2 0 12.045 13.336 -9.902 -LMY C25 C CR6 0 14.224 17.537 -11.233 -LMY C27 C CR56 0 15.047 19.042 -12.969 -LMY C29 C CR16 0 12.913 19.511 -11.841 -LMY C30 C CR16 0 13.097 18.368 -11.084 -LMY C31 C CR15 0 15.823 19.665 -13.993 -LMY C32 C CR5 0 15.122 20.822 -14.400 -LMY C34 C CH2 0 12.934 21.977 -13.763 -LMY C35 C CT 0 13.132 23.055 -12.696 -LMY C36 C CH2 0 12.097 23.764 -11.787 -LMY C37 C CT 0 13.489 24.345 -11.449 -LMY C38 C CH2 0 13.797 24.438 -12.962 -LMY C39 C CH2 0 14.069 22.910 -11.457 -LMY C41 C C1 0 13.772 25.196 -9.146 -LMY C43 C CH3 0 16.442 17.017 -12.374 -LMY C44 C CSP 0 15.538 21.738 -15.399 -LMY F12 F F 0 6.448 8.442 -11.444 -LMY F13 F F 0 6.949 6.490 -12.170 -LMY F14 F F 0 5.254 7.527 -12.968 -LMY N02 N NRD6 0 13.028 9.694 -11.626 -LMY N06 N NRD6 0 12.402 7.560 -12.510 -LMY N15 N NH1 0 14.550 7.971 -11.797 -LMY N17 N NH1 0 11.523 11.486 -11.425 -LMY N21 N NT 0 13.382 15.248 -10.710 -LMY N33 N NT 0 13.961 20.933 -13.675 -LMY N40 N NH1 0 13.845 25.367 -10.472 -LMY N45 N NSP 0 15.890 22.513 -16.171 -LMY O42 O O 0 13.400 24.168 -8.576 -LMY S09 S S2 0 9.838 7.210 -13.314 -LMY H1 H H 0 7.371 7.741 -14.393 -LMY H2 H H 0 7.011 9.174 -13.853 -LMY H3 H H 0 14.725 14.017 -11.555 -LMY H4 H H 0 14.076 15.019 -12.581 -LMY H5 H H 0 13.891 13.973 -9.246 -LMY H6 H H 0 12.729 14.952 -8.832 -LMY H7 H H 0 14.149 16.598 -9.423 -LMY H8 H H 0 15.240 15.960 -10.369 -LMY H9 H H 0 8.947 10.410 -12.478 -LMY H10 H H 0 15.321 8.730 -10.121 -LMY H11 H H 0 15.968 7.346 -10.541 -LMY H12 H H 0 14.524 7.381 -9.892 -LMY H13 H H 0 13.343 12.027 -10.767 -LMY H14 H H 0 12.084 13.792 -12.598 -LMY H15 H H 0 13.286 12.814 -12.952 -LMY H16 H H 0 11.195 13.766 -10.141 -LMY H17 H H 0 11.889 12.764 -9.119 -LMY H18 H H 0 12.153 20.050 -11.728 -LMY H19 H H 0 12.446 18.139 -10.453 -LMY H20 H H 0 16.647 19.357 -14.330 -LMY H21 H H 0 12.962 22.386 -14.651 -LMY H22 H H 0 12.053 21.566 -13.651 -LMY H23 H H 0 11.465 24.361 -12.245 -LMY H24 H H 0 11.672 23.200 -11.103 -LMY H25 H H 0 14.743 24.417 -13.228 -LMY H26 H H 0 13.261 25.074 -13.486 -LMY H27 H H 0 15.028 22.817 -11.651 -LMY H28 H H 0 13.755 22.300 -10.754 -LMY H29 H H 0 14.034 25.945 -8.599 -LMY H30 H H 0 16.984 17.047 -11.569 -LMY H31 H H 0 16.965 17.341 -13.125 -LMY H32 H H 0 16.173 16.100 -12.546 -LMY H33 H H 0 15.020 7.749 -12.507 -LMY H34 H H 0 10.686 11.736 -11.399 -LMY H36 H H 0 14.122 26.138 -10.771 +LMY C10 C1 C CH2 0 7.270 7.932 -13.213 +LMY C20 C2 C CH2 0 13.620 14.429 -11.257 +LMY C22 C3 C CH2 0 12.388 14.436 -9.142 +LMY C24 C4 C CH2 0 13.732 16.388 -9.778 +LMY C26 C5 C CR6 0 15.182 17.736 -11.471 +LMY C28 C6 C CR56 0 14.088 19.586 -12.658 +LMY C01 C7 C CR6 0 13.388 8.818 -12.630 +LMY C03 C8 C CR6 0 11.682 10.241 -11.886 +LMY C04 C9 C CR56 0 10.733 9.316 -12.404 +LMY C05 C10 C CR56 0 11.235 8.175 -13.013 +LMY C07 C11 C CR15 0 9.270 9.346 -12.413 +LMY C08 C12 C CR5 0 8.726 8.263 -13.009 +LMY C11 C13 C CT 0 6.624 7.310 -12.014 +LMY C16 C14 C CH3 0 15.815 9.345 -12.327 +LMY C18 C15 C CH1 0 12.176 12.446 -10.688 +LMY C19 C16 C CH2 0 12.735 13.318 -11.810 +LMY C23 C17 C CH2 0 11.486 13.301 -9.623 +LMY C25 C18 C CR6 0 13.961 17.493 -10.804 +LMY C27 C19 C CR56 0 15.237 18.811 -12.415 +LMY C29 C20 C CR16 0 12.887 19.329 -11.999 +LMY C30 C21 C CR16 0 12.852 18.291 -11.092 +LMY C31 C22 C CR15 0 16.269 19.348 -13.253 +LMY C32 C23 C CR5 0 15.747 20.401 -13.964 +LMY C34 C24 C CH2 0 13.500 21.585 -14.132 +LMY C35 C25 C CT 0 13.469 22.812 -13.218 +LMY C36 C26 C CH2 0 12.827 22.875 -11.803 +LMY C37 C27 C CT 0 13.438 24.277 -12.081 +LMY C38 C28 C CH2 0 12.827 24.198 -13.511 +LMY C39 C29 C CH2 0 14.702 23.565 -12.640 +LMY C41 C30 C C1 0 13.935 25.443 -9.932 +LMY C43 C31 C CH3 0 16.428 16.918 -11.217 +LMY C44 C32 C CSP 0 16.457 21.199 -14.902 +LMY F12 F1 F F 0 6.700 8.090 -10.937 +LMY F13 F2 F F 0 7.187 6.150 -11.681 +LMY F14 F3 F F 0 5.331 7.060 -12.209 +LMY N02 N1 N N20 0 12.991 9.955 -12.020 +LMY N06 N2 N N20 0 12.550 7.901 -13.138 +LMY N15 N3 N NH1 0 14.701 8.528 -12.765 +LMY N17 N4 N NH1 0 11.316 11.410 -11.267 +LMY N21 N5 N N30 0 12.908 15.252 -10.259 +LMY N33 N6 N NH0 0 14.412 20.558 -13.613 +LMY N40 N7 N NH1 0 13.414 25.417 -11.169 +LMY N45 N8 N NSP 0 17.028 21.838 -15.655 +LMY O42 O1 O O 0 14.524 24.520 -9.371 +LMY S09 S1 S S2 0 9.958 7.173 -13.577 +LMY H1 H1 H H 0 7.189 7.314 -13.975 +LMY H2 H2 H H 0 6.786 8.758 -13.443 +LMY H3 H3 H H 0 13.907 14.990 -12.000 +LMY H4 H4 H H 0 14.420 14.036 -10.854 +LMY H5 H5 H H 0 11.873 15.003 -8.539 +LMY H6 H6 H H 0 13.133 14.059 -8.633 +LMY H7 H7 H H 0 13.299 16.789 -8.990 +LMY H8 H8 H H 0 14.590 16.051 -9.440 +LMY H9 H9 H H 0 8.749 10.027 -12.054 +LMY H10 H10 H H 0 15.499 10.182 -11.959 +LMY H11 H11 H H 0 16.394 9.530 -13.082 +LMY H12 H12 H H 0 16.318 8.868 -11.650 +LMY H13 H13 H H 0 12.939 11.996 -10.251 +LMY H14 H14 H H 0 13.260 12.756 -12.426 +LMY H15 H15 H H 0 11.989 13.713 -12.320 +LMY H16 H16 H H 0 11.242 12.730 -8.858 +LMY H17 H17 H H 0 10.655 13.678 -9.997 +LMY H18 H18 H H 0 12.115 19.851 -12.164 +LMY H19 H19 H H 0 12.045 18.118 -10.647 +LMY H20 H20 H H 0 17.154 19.042 -13.318 +LMY H21 H21 H H 0 12.597 21.211 -14.206 +LMY H22 H22 H H 0 13.785 21.854 -15.029 +LMY H23 H23 H H 0 13.256 22.338 -11.093 +LMY H24 H24 H H 0 11.841 22.822 -11.755 +LMY H25 H25 H H 0 11.841 24.232 -13.574 +LMY H26 H26 H H 0 13.256 24.753 -14.208 +LMY H27 H27 H H 0 15.254 24.078 -13.280 +LMY H28 H28 H H 0 15.260 23.075 -11.988 +LMY H29 H29 H H 0 13.832 26.254 -9.453 +LMY H30 H30 H H 0 16.643 16.938 -10.271 +LMY H31 H31 H H 0 17.175 17.278 -11.719 +LMY H32 H32 H H 0 16.273 16.001 -11.492 +LMY H33 H33 H H 0 14.889 7.772 -13.154 +LMY H34 H34 H H 0 10.460 11.566 -11.225 +LMY H36 H36 H H 0 13.028 26.146 -11.447 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LMY C10 C(C[5a]C[5a]S[5a])(CF3)(H)2 +LMY C20 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +LMY C22 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +LMY C24 C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +LMY C26 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(CH3){1|N<3>,2|C<3>,2|H<1>} +LMY C28 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<2>,1|C<3>,1|C<4>,2|H<1>} +LMY C01 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(NCH){1|C<3>,1|N<3>,1|S<2>} +LMY C03 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NC[6]H){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|S<2>} +LMY C04 C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]H)(C[6a]N[6a]N){1|C<3>,1|C<4>} +LMY C05 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,2|N<3>} +LMY C07 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|N<3>,2|N<2>} +LMY C08 C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){1|C<3>,1|N<2>} +LMY C11 C(CC[5a]HH)(F)3 +LMY C16 C(NC[6a]H)(H)3 +LMY C18 C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|N<3>,4|H<1>} +LMY C19 C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +LMY C23 C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +LMY C25 C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(CN[6]HH){1|H<1>,2|C<3>} +LMY C27 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +LMY C29 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){2|C<4>,3|C<3>} +LMY C30 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|N<3>} +LMY C31 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|C<4>} +LMY C32 C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CN){2|C<3>} +LMY C34 C(N[5a]C[5a,6a]C[5a])(C[3x4]C[4,4]3)(H)2 +LMY C35 C[3x4](C[4,4]C[3x4]HH)3(CN[5a]HH){1|N<3>} +LMY C36 C[4,4](C[3x4]C[4,4]2C)(C[3x4]C[4,4]2N)(H)2{4|H<1>} +LMY C37 C[3x4](C[4,4]C[3x4]HH)3(NCH){1|C<4>} +LMY C38 C[4,4](C[3x4]C[4,4]2C)(C[3x4]C[4,4]2N)(H)2{4|H<1>} +LMY C39 C[4,4](C[3x4]C[4,4]2C)(C[3x4]C[4,4]2N)(H)2{4|H<1>} +LMY C41 C(NC[3x4]H)(H)(O) +LMY C43 C(C[6a]C[5a,6a]C[6a])(H)3 +LMY C44 C(C[5a]C[5a]N[5a])(N) +LMY F12 F(CCFF) +LMY F13 F(CCFF) +LMY F14 F(CCFF) +LMY N02 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]N){2|C<3>} +LMY N06 N[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]N[6a]N){3|C<3>} +LMY N15 N(C[6a]N[6a]2)(CH3)(H) +LMY N17 N(C[6a]C[5a,6a]N[6a])(C[6]C[6]2H)(H) +LMY N21 N[6](C[6]C[6]HH)2(CC[6a]HH){1|C<4>,4|H<1>} +LMY N33 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[3x4]HH){2|C<3>,2|H<1>} +LMY N40 N(C[3x4]C[4,4]3)(CHO)(H) +LMY N45 N(CC[5a]) +LMY O42 O(CHN) +LMY S09 S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|H<1>,2|C<3>} +LMY H1 H(CC[5a]CH) +LMY H2 H(CC[5a]CH) +LMY H3 H(C[6]C[6]N[6]H) +LMY H4 H(C[6]C[6]N[6]H) +LMY H5 H(C[6]C[6]N[6]H) +LMY H6 H(C[6]C[6]N[6]H) +LMY H7 H(CC[6a]N[6]H) +LMY H8 H(CC[6a]N[6]H) +LMY H9 H(C[5a]C[5a,6a]C[5a]) +LMY H10 H(CHHN) +LMY H11 H(CHHN) +LMY H12 H(CHHN) +LMY H13 H(C[6]C[6]2N) +LMY H14 H(C[6]C[6]2H) +LMY H15 H(C[6]C[6]2H) +LMY H16 H(C[6]C[6]2H) +LMY H17 H(C[6]C[6]2H) +LMY H18 H(C[6a]C[5a,6a]C[6a]) +LMY H19 H(C[6a]C[6a]2) +LMY H20 H(C[5a]C[5a,6a]C[5a]) +LMY H21 H(CC[3x4]N[5a]H) +LMY H22 H(CC[3x4]N[5a]H) +LMY H23 H(C[4,4]C[3x4]2H) +LMY H24 H(C[4,4]C[3x4]2H) +LMY H25 H(C[4,4]C[3x4]2H) +LMY H26 H(C[4,4]C[3x4]2H) +LMY H27 H(C[4,4]C[3x4]2H) +LMY H28 H(C[4,4]C[3x4]2H) +LMY H29 H(CNO) +LMY H30 H(CC[6a]HH) +LMY H31 H(CC[6a]HH) +LMY H32 H(CC[6a]HH) +LMY H33 H(NC[6a]C) +LMY H34 H(NC[6a]C[6]) +LMY H36 H(NC[3x4]C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LMY C44 N45 TRIPLE n 1.149 0.0200 1.149 0.0200 -LMY C32 C44 SINGLE n 1.417 0.0100 1.417 0.0100 -LMY C34 N33 SINGLE n 1.465 0.0100 1.465 0.0100 -LMY C34 C35 SINGLE n 1.524 0.0119 1.524 0.0119 -LMY C32 N33 SINGLE y 1.371 0.0105 1.371 0.0105 -LMY C31 C32 DOUBLE y 1.417 0.0200 1.417 0.0200 -LMY C28 N33 SINGLE y 1.408 0.0200 1.408 0.0200 -LMY C10 C08 SINGLE n 1.486 0.0100 1.486 0.0100 -LMY C10 C11 SINGLE n 1.515 0.0200 1.515 0.0200 -LMY C27 C31 SINGLE y 1.429 0.0113 1.429 0.0113 -LMY C08 S09 SINGLE y 1.695 0.0200 1.695 0.0200 -LMY C07 C08 DOUBLE y 1.338 0.0151 1.338 0.0151 -LMY C35 C38 SINGLE n 1.549 0.0200 1.549 0.0200 -LMY C37 C38 SINGLE n 1.540 0.0102 1.540 0.0102 -LMY C05 S09 SINGLE y 1.695 0.0200 1.695 0.0200 -LMY C35 C39 SINGLE n 1.549 0.0200 1.549 0.0200 -LMY C35 C36 SINGLE n 1.549 0.0200 1.549 0.0200 -LMY C04 C07 SINGLE y 1.432 0.0110 1.432 0.0110 -LMY C28 C27 DOUBLE y 1.410 0.0100 1.410 0.0100 -LMY C28 C29 SINGLE y 1.392 0.0100 1.392 0.0100 -LMY C26 C27 SINGLE y 1.406 0.0127 1.406 0.0127 -LMY C04 C05 DOUBLE y 1.401 0.0200 1.401 0.0200 -LMY C05 N06 SINGLE y 1.338 0.0176 1.338 0.0176 -LMY C37 C39 SINGLE n 1.540 0.0102 1.540 0.0102 -LMY C20 C19 SINGLE n 1.517 0.0183 1.517 0.0183 -LMY C18 C19 SINGLE n 1.517 0.0100 1.517 0.0100 -LMY C11 F14 SINGLE n 1.329 0.0135 1.329 0.0135 -LMY C03 C04 SINGLE y 1.414 0.0103 1.414 0.0103 -LMY C01 N06 DOUBLE y 1.346 0.0100 1.346 0.0100 -LMY C11 F13 SINGLE n 1.329 0.0135 1.329 0.0135 -LMY C11 F12 SINGLE n 1.329 0.0135 1.329 0.0135 -LMY C29 C30 DOUBLE y 1.375 0.0200 1.375 0.0200 -LMY C20 N21 SINGLE n 1.458 0.0100 1.458 0.0100 -LMY C03 N17 SINGLE n 1.351 0.0200 1.351 0.0200 -LMY C03 N02 DOUBLE y 1.343 0.0100 1.343 0.0100 -LMY C18 N17 SINGLE n 1.457 0.0100 1.457 0.0100 -LMY C26 C43 SINGLE n 1.505 0.0100 1.505 0.0100 -LMY C26 C25 DOUBLE y 1.403 0.0111 1.403 0.0111 -LMY C01 N02 SINGLE y 1.348 0.0113 1.348 0.0113 -LMY C01 N15 SINGLE n 1.341 0.0100 1.341 0.0100 -LMY C36 C37 SINGLE n 1.540 0.0102 1.540 0.0102 -LMY C37 N40 SINGLE n 1.449 0.0169 1.449 0.0169 -LMY C18 C23 SINGLE n 1.517 0.0100 1.517 0.0100 -LMY C16 N15 SINGLE n 1.448 0.0113 1.448 0.0113 -LMY C25 C30 SINGLE y 1.398 0.0200 1.398 0.0200 -LMY C24 C25 SINGLE n 1.509 0.0100 1.509 0.0100 -LMY C41 N40 SINGLE n 1.329 0.0200 1.329 0.0200 -LMY C24 N21 SINGLE n 1.465 0.0100 1.465 0.0100 -LMY C22 N21 SINGLE n 1.458 0.0100 1.458 0.0100 -LMY C22 C23 SINGLE n 1.517 0.0183 1.517 0.0183 -LMY C41 O42 DOUBLE n 1.232 0.0100 1.232 0.0100 -LMY C10 H1 SINGLE n 1.089 0.0100 0.974 0.0100 -LMY C10 H2 SINGLE n 1.089 0.0100 0.974 0.0100 -LMY C20 H3 SINGLE n 1.089 0.0100 0.973 0.0129 -LMY C20 H4 SINGLE n 1.089 0.0100 0.973 0.0129 -LMY C22 H5 SINGLE n 1.089 0.0100 0.973 0.0129 -LMY C22 H6 SINGLE n 1.089 0.0100 0.973 0.0129 -LMY C24 H7 SINGLE n 1.089 0.0100 0.982 0.0103 -LMY C24 H8 SINGLE n 1.089 0.0100 0.982 0.0103 -LMY C07 H9 SINGLE n 1.082 0.0130 0.942 0.0149 -LMY C16 H10 SINGLE n 1.089 0.0100 0.970 0.0159 -LMY C16 H11 SINGLE n 1.089 0.0100 0.970 0.0159 -LMY C16 H12 SINGLE n 1.089 0.0100 0.970 0.0159 -LMY C18 H13 SINGLE n 1.089 0.0100 0.985 0.0100 -LMY C19 H14 SINGLE n 1.089 0.0100 0.982 0.0100 -LMY C19 H15 SINGLE n 1.089 0.0100 0.982 0.0100 -LMY C23 H16 SINGLE n 1.089 0.0100 0.982 0.0100 -LMY C23 H17 SINGLE n 1.089 0.0100 0.982 0.0100 -LMY C29 H18 SINGLE n 1.082 0.0130 0.938 0.0185 -LMY C30 H19 SINGLE n 1.082 0.0130 0.935 0.0103 -LMY C31 H20 SINGLE n 1.082 0.0130 0.942 0.0152 -LMY C34 H21 SINGLE n 1.089 0.0100 0.979 0.0150 -LMY C34 H22 SINGLE n 1.089 0.0100 0.979 0.0150 -LMY C36 H23 SINGLE n 1.089 0.0100 0.980 0.0176 -LMY C36 H24 SINGLE n 1.089 0.0100 0.980 0.0176 -LMY C38 H25 SINGLE n 1.089 0.0100 0.980 0.0176 -LMY C38 H26 SINGLE n 1.089 0.0100 0.980 0.0176 -LMY C39 H27 SINGLE n 1.089 0.0100 0.980 0.0176 -LMY C39 H28 SINGLE n 1.089 0.0100 0.980 0.0176 -LMY C41 H29 SINGLE n 1.082 0.0130 0.964 0.0200 -LMY C43 H30 SINGLE n 1.089 0.0100 0.971 0.0120 -LMY C43 H31 SINGLE n 1.089 0.0100 0.971 0.0120 -LMY C43 H32 SINGLE n 1.089 0.0100 0.971 0.0120 -LMY N15 H33 SINGLE n 1.016 0.0100 0.880 0.0200 -LMY N17 H34 SINGLE n 1.016 0.0100 0.873 0.0200 -LMY N40 H36 SINGLE n 1.016 0.0100 0.872 0.0200 +LMY C44 N45 TRIPLE n 1.141 0.0100 1.141 0.0100 +LMY C32 C44 SINGLE n 1.421 0.0100 1.421 0.0100 +LMY C34 N33 SINGLE n 1.461 0.0147 1.461 0.0147 +LMY C34 C35 SINGLE n 1.524 0.0142 1.524 0.0142 +LMY C32 N33 SINGLE y 1.384 0.0131 1.384 0.0131 +LMY C31 C32 DOUBLE y 1.376 0.0147 1.376 0.0147 +LMY C28 N33 SINGLE y 1.390 0.0156 1.390 0.0156 +LMY C10 C08 SINGLE n 1.508 0.0173 1.508 0.0173 +LMY C10 C11 SINGLE n 1.496 0.0100 1.496 0.0100 +LMY C27 C31 SINGLE y 1.434 0.0200 1.434 0.0200 +LMY C08 S09 SINGLE y 1.743 0.0100 1.743 0.0100 +LMY C07 C08 DOUBLE y 1.348 0.0100 1.348 0.0100 +LMY C35 C38 SINGLE n 1.548 0.0108 1.548 0.0108 +LMY C37 C38 SINGLE n 1.548 0.0119 1.548 0.0119 +LMY C05 S09 SINGLE y 1.723 0.0100 1.723 0.0100 +LMY C35 C39 SINGLE n 1.548 0.0108 1.548 0.0108 +LMY C35 C36 SINGLE n 1.548 0.0108 1.548 0.0108 +LMY C04 C07 SINGLE y 1.443 0.0200 1.443 0.0200 +LMY C28 C27 DOUBLE y 1.408 0.0100 1.408 0.0100 +LMY C28 C29 SINGLE y 1.393 0.0100 1.393 0.0100 +LMY C26 C27 SINGLE y 1.423 0.0152 1.423 0.0152 +LMY C04 C05 DOUBLE y 1.388 0.0127 1.388 0.0127 +LMY C05 N06 SINGLE y 1.352 0.0100 1.352 0.0100 +LMY C37 C39 SINGLE n 1.548 0.0119 1.548 0.0119 +LMY C20 C19 SINGLE n 1.520 0.0101 1.520 0.0101 +LMY C18 C19 SINGLE n 1.518 0.0127 1.518 0.0127 +LMY C11 F14 SINGLE n 1.332 0.0100 1.332 0.0100 +LMY C03 C04 SINGLE y 1.420 0.0104 1.420 0.0104 +LMY C01 N06 DOUBLE y 1.341 0.0134 1.341 0.0134 +LMY C11 F13 SINGLE n 1.332 0.0100 1.332 0.0100 +LMY C11 F12 SINGLE n 1.332 0.0100 1.332 0.0100 +LMY C29 C30 DOUBLE y 1.380 0.0100 1.380 0.0100 +LMY C20 N21 SINGLE n 1.460 0.0100 1.460 0.0100 +LMY C03 N17 SINGLE n 1.345 0.0188 1.345 0.0188 +LMY C03 N02 DOUBLE y 1.339 0.0118 1.339 0.0118 +LMY C18 N17 SINGLE n 1.458 0.0107 1.458 0.0107 +LMY C26 C43 SINGLE n 1.507 0.0100 1.507 0.0100 +LMY C26 C25 DOUBLE y 1.404 0.0106 1.404 0.0106 +LMY C01 N02 SINGLE y 1.346 0.0102 1.346 0.0102 +LMY C01 N15 SINGLE n 1.342 0.0100 1.342 0.0100 +LMY C36 C37 SINGLE n 1.548 0.0119 1.548 0.0119 +LMY C37 N40 SINGLE n 1.457 0.0104 1.457 0.0104 +LMY C18 C23 SINGLE n 1.518 0.0127 1.518 0.0127 +LMY C16 N15 SINGLE n 1.444 0.0100 1.444 0.0100 +LMY C25 C30 SINGLE y 1.395 0.0109 1.395 0.0109 +LMY C24 C25 SINGLE n 1.507 0.0160 1.507 0.0160 +LMY C41 N40 SINGLE n 1.329 0.0194 1.329 0.0194 +LMY C24 N21 SINGLE n 1.467 0.0103 1.467 0.0103 +LMY C22 N21 SINGLE n 1.460 0.0100 1.460 0.0100 +LMY C22 C23 SINGLE n 1.520 0.0101 1.520 0.0101 +LMY C41 O42 DOUBLE n 1.229 0.0100 1.229 0.0100 +LMY C10 H1 SINGLE n 1.092 0.0100 0.985 0.0142 +LMY C10 H2 SINGLE n 1.092 0.0100 0.985 0.0142 +LMY C20 H3 SINGLE n 1.092 0.0100 0.973 0.0187 +LMY C20 H4 SINGLE n 1.092 0.0100 0.973 0.0187 +LMY C22 H5 SINGLE n 1.092 0.0100 0.973 0.0187 +LMY C22 H6 SINGLE n 1.092 0.0100 0.973 0.0187 +LMY C24 H7 SINGLE n 1.092 0.0100 0.982 0.0141 +LMY C24 H8 SINGLE n 1.092 0.0100 0.982 0.0141 +LMY C07 H9 SINGLE n 1.085 0.0150 0.930 0.0100 +LMY C16 H10 SINGLE n 1.092 0.0100 0.969 0.0192 +LMY C16 H11 SINGLE n 1.092 0.0100 0.969 0.0192 +LMY C16 H12 SINGLE n 1.092 0.0100 0.969 0.0192 +LMY C18 H13 SINGLE n 1.092 0.0100 0.987 0.0100 +LMY C19 H14 SINGLE n 1.092 0.0100 0.986 0.0100 +LMY C19 H15 SINGLE n 1.092 0.0100 0.986 0.0100 +LMY C23 H16 SINGLE n 1.092 0.0100 0.986 0.0100 +LMY C23 H17 SINGLE n 1.092 0.0100 0.986 0.0100 +LMY C29 H18 SINGLE n 1.085 0.0150 0.947 0.0200 +LMY C30 H19 SINGLE n 1.085 0.0150 0.938 0.0104 +LMY C31 H20 SINGLE n 1.085 0.0150 0.939 0.0100 +LMY C34 H21 SINGLE n 1.092 0.0100 0.980 0.0162 +LMY C34 H22 SINGLE n 1.092 0.0100 0.980 0.0162 +LMY C36 H23 SINGLE n 1.092 0.0100 0.985 0.0138 +LMY C36 H24 SINGLE n 1.092 0.0100 0.985 0.0138 +LMY C38 H25 SINGLE n 1.092 0.0100 0.985 0.0138 +LMY C38 H26 SINGLE n 1.092 0.0100 0.985 0.0138 +LMY C39 H27 SINGLE n 1.092 0.0100 0.985 0.0138 +LMY C39 H28 SINGLE n 1.092 0.0100 0.985 0.0138 +LMY C41 H29 SINGLE n 1.085 0.0150 0.947 0.0100 +LMY C43 H30 SINGLE n 1.092 0.0100 0.970 0.0125 +LMY C43 H31 SINGLE n 1.092 0.0100 0.970 0.0125 +LMY C43 H32 SINGLE n 1.092 0.0100 0.970 0.0125 +LMY N15 H33 SINGLE n 1.013 0.0120 0.869 0.0200 +LMY N17 H34 SINGLE n 1.013 0.0120 0.869 0.0200 +LMY N40 H36 SINGLE n 1.013 0.0120 0.871 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -204,166 +290,167 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LMY C08 C10 C11 113.284 1.50 -LMY C08 C10 H1 108.883 1.50 -LMY C08 C10 H2 108.883 1.50 -LMY C11 C10 H1 109.072 1.50 -LMY C11 C10 H2 109.072 1.50 -LMY H1 C10 H2 107.724 1.50 -LMY C19 C20 N21 111.032 1.50 -LMY C19 C20 H3 109.494 1.50 -LMY C19 C20 H4 109.494 1.50 -LMY N21 C20 H3 109.373 1.50 -LMY N21 C20 H4 109.373 1.50 -LMY H3 C20 H4 108.159 1.50 -LMY N21 C22 C23 111.032 1.50 -LMY N21 C22 H5 109.373 1.50 -LMY N21 C22 H6 109.373 1.50 -LMY C23 C22 H5 109.494 1.50 -LMY C23 C22 H6 109.494 1.50 -LMY H5 C22 H6 108.159 1.50 -LMY C25 C24 N21 113.178 1.54 -LMY C25 C24 H7 109.072 1.50 -LMY C25 C24 H8 109.072 1.50 -LMY N21 C24 H7 108.958 1.50 -LMY N21 C24 H8 108.958 1.50 -LMY H7 C24 H8 107.841 1.50 -LMY C27 C26 C43 120.023 1.50 -LMY C27 C26 C25 119.527 1.50 -LMY C43 C26 C25 120.450 1.50 -LMY N33 C28 C27 107.584 1.50 -LMY N33 C28 C29 130.495 1.50 -LMY C27 C28 C29 121.921 1.50 -LMY N06 C01 N02 124.788 1.50 -LMY N06 C01 N15 117.559 1.62 -LMY N02 C01 N15 117.654 1.50 -LMY C04 C03 N17 123.142 2.29 -LMY C04 C03 N02 118.612 1.50 -LMY N17 C03 N02 118.246 1.88 -LMY C07 C04 C05 107.004 1.50 -LMY C07 C04 C03 134.693 2.40 -LMY C05 C04 C03 118.303 1.50 -LMY S09 C05 C04 108.558 3.00 -LMY S09 C05 N06 129.167 3.00 -LMY C04 C05 N06 122.275 2.68 -LMY C08 C07 C04 107.321 1.50 -LMY C08 C07 H9 126.613 1.50 -LMY C04 C07 H9 126.066 1.50 -LMY C10 C08 S09 120.145 3.00 -LMY C10 C08 C07 131.297 2.41 -LMY S09 C08 C07 108.558 3.00 -LMY C10 C11 F14 111.267 1.50 -LMY C10 C11 F13 111.267 1.50 -LMY C10 C11 F12 111.267 1.50 -LMY F14 C11 F13 107.197 1.50 -LMY F14 C11 F12 107.197 1.50 -LMY F13 C11 F12 107.197 1.50 -LMY N15 C16 H10 109.503 1.50 -LMY N15 C16 H11 109.503 1.50 -LMY N15 C16 H12 109.503 1.50 -LMY H10 C16 H11 109.396 1.50 -LMY H10 C16 H12 109.396 1.50 -LMY H11 C16 H12 109.396 1.50 -LMY C19 C18 N17 111.209 2.04 -LMY C19 C18 C23 110.769 1.50 -LMY C19 C18 H13 107.655 1.50 -LMY N17 C18 C23 111.209 2.04 -LMY N17 C18 H13 108.206 1.50 -LMY C23 C18 H13 107.655 1.50 -LMY C20 C19 C18 110.795 1.50 -LMY C20 C19 H14 109.507 1.50 -LMY C20 C19 H15 109.507 1.50 -LMY C18 C19 H14 109.341 1.50 -LMY C18 C19 H15 109.341 1.50 -LMY H14 C19 H15 108.048 1.50 -LMY C18 C23 C22 110.795 1.50 -LMY C18 C23 H16 109.341 1.50 -LMY C18 C23 H17 109.341 1.50 -LMY C22 C23 H16 109.507 1.50 -LMY C22 C23 H17 109.507 1.50 -LMY H16 C23 H17 108.048 1.50 -LMY C26 C25 C30 120.354 1.50 -LMY C26 C25 C24 119.929 1.78 -LMY C30 C25 C24 119.717 1.50 -LMY C31 C27 C28 107.837 1.50 -LMY C31 C27 C26 133.640 3.00 -LMY C28 C27 C26 118.523 1.50 -LMY C28 C29 C30 117.488 1.50 -LMY C28 C29 H18 121.246 1.50 -LMY C30 C29 H18 121.266 1.50 -LMY C29 C30 C25 122.186 1.50 -LMY C29 C30 H19 118.726 1.50 -LMY C25 C30 H19 119.088 1.50 -LMY C32 C31 C27 107.133 1.50 -LMY C32 C31 H20 126.845 1.50 -LMY C27 C31 H20 126.022 1.50 -LMY C44 C32 N33 124.198 1.50 -LMY C44 C32 C31 126.672 2.24 -LMY N33 C32 C31 109.130 2.05 -LMY N33 C34 C35 109.471 3.00 -LMY N33 C34 H21 108.790 1.50 -LMY N33 C34 H22 108.790 1.50 -LMY C35 C34 H21 109.430 1.50 -LMY C35 C34 H22 109.430 1.50 -LMY H21 C34 H22 107.814 1.50 -LMY C34 C35 C38 116.330 3.00 -LMY C34 C35 C39 116.330 3.00 -LMY C34 C35 C36 116.330 3.00 -LMY C38 C35 C39 87.641 1.74 -LMY C38 C35 C36 87.641 1.74 -LMY C39 C35 C36 87.641 1.74 -LMY C35 C36 C37 73.785 1.50 -LMY C35 C36 H23 114.287 2.10 -LMY C35 C36 H24 114.287 2.10 -LMY C37 C36 H23 116.127 1.50 -LMY C37 C36 H24 116.127 1.50 -LMY H23 C36 H24 113.130 1.50 -LMY C38 C37 C39 87.248 1.50 -LMY C38 C37 C36 87.248 1.50 -LMY C38 C37 N40 118.905 3.00 -LMY C39 C37 C36 87.248 1.50 -LMY C39 C37 N40 118.905 3.00 -LMY C36 C37 N40 118.905 3.00 -LMY C35 C38 C37 73.785 1.50 -LMY C35 C38 H25 114.287 2.10 -LMY C35 C38 H26 114.287 2.10 -LMY C37 C38 H25 116.127 1.50 -LMY C37 C38 H26 116.127 1.50 -LMY H25 C38 H26 113.130 1.50 -LMY C35 C39 C37 73.785 1.50 -LMY C35 C39 H27 114.287 2.10 -LMY C35 C39 H28 114.287 2.10 -LMY C37 C39 H27 116.127 1.50 -LMY C37 C39 H28 116.127 1.50 -LMY H27 C39 H28 113.130 1.50 -LMY N40 C41 O42 123.334 3.00 -LMY N40 C41 H29 117.646 2.13 -LMY O42 C41 H29 119.021 2.29 -LMY C26 C43 H30 109.472 1.50 -LMY C26 C43 H31 109.472 1.50 -LMY C26 C43 H32 109.472 1.50 -LMY H30 C43 H31 109.424 1.50 -LMY H30 C43 H32 109.424 1.50 -LMY H31 C43 H32 109.424 1.50 -LMY N45 C44 C32 178.257 1.50 -LMY C03 N02 C01 118.424 1.50 -LMY C05 N06 C01 117.599 2.19 -LMY C01 N15 C16 122.161 2.30 -LMY C01 N15 H33 118.132 2.32 -LMY C16 N15 H33 119.707 1.66 -LMY C03 N17 C18 123.034 2.33 -LMY C03 N17 H34 118.342 1.52 -LMY C18 N17 H34 118.624 1.57 -LMY C20 N21 C24 110.624 1.50 -LMY C20 N21 C22 109.879 1.50 -LMY C24 N21 C22 110.624 1.50 -LMY C34 N33 C32 127.776 1.50 -LMY C34 N33 C28 124.975 2.43 -LMY C32 N33 C28 107.594 1.50 -LMY C37 N40 C41 122.150 2.61 -LMY C37 N40 H36 119.261 2.68 -LMY C41 N40 H36 118.589 1.75 -LMY C08 S09 C05 108.558 3.00 +LMY C08 C10 C11 113.837 3.00 +LMY C08 C10 H1 108.766 1.50 +LMY C08 C10 H2 108.766 1.50 +LMY C11 C10 H1 108.886 1.50 +LMY C11 C10 H2 108.886 1.50 +LMY H1 C10 H2 107.743 1.50 +LMY C19 C20 N21 110.962 1.50 +LMY C19 C20 H3 109.461 1.50 +LMY C19 C20 H4 109.461 1.50 +LMY N21 C20 H3 109.362 1.50 +LMY N21 C20 H4 109.362 1.50 +LMY H3 C20 H4 108.220 1.50 +LMY N21 C22 C23 110.962 1.50 +LMY N21 C22 H5 109.362 1.50 +LMY N21 C22 H6 109.362 1.50 +LMY C23 C22 H5 109.461 1.50 +LMY C23 C22 H6 109.461 1.50 +LMY H5 C22 H6 108.220 1.50 +LMY C25 C24 N21 113.238 2.34 +LMY C25 C24 H7 109.180 1.50 +LMY C25 C24 H8 109.180 1.50 +LMY N21 C24 H7 108.907 1.50 +LMY N21 C24 H8 108.907 1.50 +LMY H7 C24 H8 107.874 3.00 +LMY C27 C26 C43 120.373 2.46 +LMY C27 C26 C25 118.653 1.50 +LMY C43 C26 C25 120.975 1.74 +LMY N33 C28 C27 108.239 1.50 +LMY N33 C28 C29 129.937 2.15 +LMY C27 C28 C29 121.824 1.50 +LMY N06 C01 N02 124.646 1.50 +LMY N06 C01 N15 117.534 3.00 +LMY N02 C01 N15 117.820 2.10 +LMY C04 C03 N17 123.409 1.50 +LMY C04 C03 N02 118.585 1.50 +LMY N17 C03 N02 118.006 3.00 +LMY C07 C04 C05 110.837 1.50 +LMY C07 C04 C03 131.210 3.00 +LMY C05 C04 C03 117.954 3.00 +LMY S09 C05 C04 111.201 1.50 +LMY S09 C05 N06 124.712 1.50 +LMY C04 C05 N06 124.087 1.50 +LMY C08 C07 C04 111.350 1.50 +LMY C08 C07 H9 122.946 1.50 +LMY C04 C07 H9 125.704 1.50 +LMY C10 C08 S09 120.132 1.50 +LMY C10 C08 C07 128.850 1.68 +LMY S09 C08 C07 111.018 1.50 +LMY C10 C11 F14 112.529 1.50 +LMY C10 C11 F13 112.529 1.50 +LMY C10 C11 F12 112.529 1.50 +LMY F14 C11 F13 106.564 1.50 +LMY F14 C11 F12 106.564 1.50 +LMY F13 C11 F12 106.564 1.50 +LMY N15 C16 H10 109.470 1.50 +LMY N15 C16 H11 109.470 1.50 +LMY N15 C16 H12 109.470 1.50 +LMY H10 C16 H11 109.377 2.80 +LMY H10 C16 H12 109.377 2.80 +LMY H11 C16 H12 109.377 2.80 +LMY C19 C18 N17 110.857 3.00 +LMY C19 C18 C23 110.630 1.50 +LMY C19 C18 H13 107.760 1.78 +LMY N17 C18 C23 110.857 3.00 +LMY N17 C18 H13 108.403 1.50 +LMY C23 C18 H13 107.760 1.78 +LMY C20 C19 C18 110.411 1.50 +LMY C20 C19 H14 109.588 1.50 +LMY C20 C19 H15 109.588 1.50 +LMY C18 C19 H14 109.327 1.50 +LMY C18 C19 H15 109.327 1.50 +LMY H14 C19 H15 108.077 1.50 +LMY C18 C23 C22 110.411 1.50 +LMY C18 C23 H16 109.327 1.50 +LMY C18 C23 H17 109.327 1.50 +LMY C22 C23 H16 109.588 1.50 +LMY C22 C23 H17 109.588 1.50 +LMY H16 C23 H17 108.077 1.50 +LMY C26 C25 C30 120.287 1.50 +LMY C26 C25 C24 120.020 3.00 +LMY C30 C25 C24 119.694 1.75 +LMY C31 C27 C28 107.318 1.50 +LMY C31 C27 C26 133.222 3.00 +LMY C28 C27 C26 119.460 1.95 +LMY C28 C29 C30 117.666 1.50 +LMY C28 C29 H18 121.213 1.50 +LMY C30 C29 H18 121.121 1.50 +LMY C29 C30 C25 122.110 1.50 +LMY C29 C30 H19 118.725 1.50 +LMY C25 C30 H19 119.165 1.50 +LMY C32 C31 C27 107.963 3.00 +LMY C32 C31 H20 125.528 3.00 +LMY C27 C31 H20 126.509 1.50 +LMY C44 C32 N33 124.472 2.96 +LMY C44 C32 C31 127.349 3.00 +LMY N33 C32 C31 108.179 1.50 +LMY N33 C34 C35 111.185 1.50 +LMY N33 C34 H21 109.026 1.50 +LMY N33 C34 H22 109.026 1.50 +LMY C35 C34 H21 109.278 1.50 +LMY C35 C34 H22 109.278 1.50 +LMY H21 C34 H22 107.859 1.65 +LMY C34 C35 C38 126.912 3.00 +LMY C34 C35 C39 126.912 3.00 +LMY C34 C35 C36 126.912 3.00 +LMY C38 C35 C39 87.356 1.50 +LMY C38 C35 C36 87.356 1.50 +LMY C39 C35 C36 87.356 1.50 +LMY C35 C36 C37 73.722 1.50 +LMY C35 C36 H23 116.373 1.50 +LMY C35 C36 H24 116.373 1.50 +LMY C37 C36 H23 116.052 1.50 +LMY C37 C36 H24 116.052 1.50 +LMY H23 C36 H24 114.816 3.00 +LMY C38 C37 C39 87.509 1.50 +LMY C38 C37 C36 87.509 1.50 +LMY C38 C37 N40 126.957 3.00 +LMY C39 C37 C36 87.509 1.50 +LMY C39 C37 N40 126.957 3.00 +LMY C36 C37 N40 126.957 3.00 +LMY C35 C38 C37 73.722 1.50 +LMY C35 C38 H25 116.373 1.50 +LMY C35 C38 H26 116.373 1.50 +LMY C37 C38 H25 116.052 1.50 +LMY C37 C38 H26 116.052 1.50 +LMY H25 C38 H26 114.816 3.00 +LMY C35 C39 C37 73.722 1.50 +LMY C35 C39 H27 116.373 1.50 +LMY C35 C39 H28 116.373 1.50 +LMY C37 C39 H27 116.052 1.50 +LMY C37 C39 H28 116.052 1.50 +LMY H27 C39 H28 114.816 3.00 +LMY N40 C41 O42 123.383 3.00 +LMY N40 C41 H29 117.447 3.00 +LMY O42 C41 H29 119.170 3.00 +LMY C26 C43 H30 109.469 1.50 +LMY C26 C43 H31 109.469 1.50 +LMY C26 C43 H32 109.469 1.50 +LMY H30 C43 H31 109.392 1.50 +LMY H30 C43 H32 109.392 1.50 +LMY H31 C43 H32 109.392 1.50 +LMY N45 C44 C32 180.000 3.00 +LMY C03 N02 C01 118.339 1.50 +LMY C05 N06 C01 116.390 3.00 +LMY C01 N15 C16 123.794 1.50 +LMY C01 N15 H33 117.635 3.00 +LMY C16 N15 H33 118.570 1.67 +LMY C03 N17 C18 124.983 2.63 +LMY C03 N17 H34 117.696 3.00 +LMY C18 N17 H34 117.320 3.00 +LMY C20 N21 C24 110.531 1.50 +LMY C20 N21 C22 109.985 1.50 +LMY C24 N21 C22 110.531 1.50 +LMY C34 N33 C32 127.260 2.97 +LMY C34 N33 C28 124.439 3.00 +LMY C32 N33 C28 108.301 1.50 +LMY C37 N40 C41 122.276 3.00 +LMY C37 N40 H36 119.269 3.00 +LMY C41 N40 H36 118.455 3.00 +LMY C08 S09 C05 95.594 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -374,52 +461,52 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LMY sp2_sp3_8 S09 C08 C10 C11 -90.000 10.0 6 -LMY sp3_sp3_97 C08 C10 C11 F14 180.000 10.0 3 -LMY const_20 C04 C07 C08 C10 180.000 10.0 2 -LMY const_24 C10 C08 S09 C05 180.000 10.0 2 -LMY sp2_sp3_31 C01 N15 C16 H10 0.000 10.0 6 -LMY sp3_sp3_16 N17 C18 C19 C20 60.000 10.0 3 -LMY sp3_sp3_22 N17 C18 C23 C22 -60.000 10.0 3 -LMY sp2_sp3_14 C03 N17 C18 C19 120.000 10.0 6 -LMY const_45 C24 C25 C30 C29 180.000 10.0 2 -LMY const_59 C28 C27 C31 C32 0.000 10.0 2 -LMY const_39 C28 C29 C30 C25 0.000 10.0 2 -LMY sp3_sp3_1 C18 C19 C20 N21 60.000 10.0 3 -LMY sp3_sp3_116 C19 C20 N21 C24 -60.000 10.0 3 -LMY const_56 C27 C31 C32 C44 180.000 10.0 2 -LMY other_tor_1 N45 C44 C32 N33 90.000 10.0 1 -LMY const_54 C44 C32 N33 C34 0.000 10.0 2 -LMY sp3_sp3_89 N33 C34 C35 C38 -60.000 10.0 3 -LMY sp2_sp3_2 C32 N33 C34 C35 -90.000 10.0 6 -LMY sp3_sp3_112 C34 C35 C36 C37 -60.000 10.0 3 -LMY sp3_sp3_49 C34 C35 C38 C37 180.000 10.0 3 -LMY sp3_sp3_73 C34 C35 C39 C37 -60.000 10.0 3 -LMY sp3_sp3_63 C35 C36 C37 N40 -60.000 10.0 3 -LMY sp3_sp3_58 N40 C37 C38 C35 60.000 10.0 3 -LMY sp3_sp3_82 N40 C37 C39 C35 180.000 10.0 3 -LMY sp2_sp3_26 C41 N40 C37 C38 120.000 10.0 6 -LMY sp2_sp2_9 O42 C41 N40 C37 180.000 5.0 2 -LMY sp3_sp3_28 N21 C22 C23 C18 -60.000 10.0 3 -LMY sp3_sp3_38 C23 C22 N21 C24 180.000 10.0 3 -LMY sp2_sp3_38 C26 C25 C24 N21 -90.000 10.0 6 -LMY sp3_sp3_122 C25 C24 N21 C20 -60.000 10.0 3 -LMY const_66 C24 C25 C26 C43 0.000 10.0 2 -LMY const_30 C43 C26 C27 C31 0.000 10.0 2 -LMY sp2_sp3_19 C27 C26 C43 H30 150.000 10.0 6 -LMY const_31 C31 C27 C28 N33 0.000 10.0 2 -LMY const_37 N33 C28 C29 C30 180.000 10.0 2 -LMY const_48 C27 C28 N33 C34 180.000 10.0 2 -LMY const_68 N15 C01 N02 C03 180.000 10.0 2 -LMY const_sp2_sp2_2 N15 C01 N06 C05 180.000 5.0 2 -LMY sp2_sp2_5 N06 C01 N15 C16 180.000 5.0 2 -LMY const_14 N17 C03 N02 C01 180.000 10.0 2 -LMY sp2_sp2_1 C04 C03 N17 C18 180.000 5.0 2 -LMY const_12 N17 C03 C04 C07 0.000 10.0 2 -LMY const_15 C05 C04 C07 C08 0.000 10.0 2 -LMY const_sp2_sp2_5 C07 C04 C05 S09 0.000 5.0 2 -LMY const_sp2_sp2_4 S09 C05 N06 C01 180.000 5.0 2 -LMY const_25 C04 C05 S09 C08 0.000 10.0 2 +LMY sp2_sp3_1 S09 C08 C10 C11 -90.000 20.0 6 +LMY sp3_sp3_1 C08 C10 C11 F14 180.000 10.0 3 +LMY const_0 C04 C07 C08 C10 180.000 0.0 1 +LMY const_1 C10 C08 S09 C05 180.000 0.0 1 +LMY sp2_sp3_2 C01 N15 C16 H10 0.000 20.0 6 +LMY sp3_sp3_2 N17 C18 C19 C20 60.000 10.0 3 +LMY sp3_sp3_3 N17 C18 C23 C22 -60.000 10.0 3 +LMY sp2_sp3_3 C03 N17 C18 C19 120.000 20.0 6 +LMY const_2 C24 C25 C30 C29 180.000 0.0 1 +LMY const_3 C28 C27 C31 C32 0.000 0.0 1 +LMY const_4 C28 C29 C30 C25 0.000 0.0 1 +LMY sp3_sp3_4 C18 C19 C20 N21 60.000 10.0 3 +LMY sp3_sp3_5 C19 C20 N21 C24 -60.000 10.0 3 +LMY const_5 C27 C31 C32 C44 180.000 0.0 1 +LMY const_6 C44 C32 N33 C34 0.000 0.0 1 +LMY sp3_sp3_6 N33 C34 C35 C38 -60.000 10.0 3 +LMY sp2_sp3_4 C32 N33 C34 C35 -90.000 20.0 6 +LMY sp3_sp3_7 C34 C35 C36 C37 -60.000 10.0 3 +LMY sp3_sp3_8 C34 C35 C38 C37 180.000 10.0 3 +LMY sp3_sp3_9 C34 C35 C39 C37 -60.000 10.0 3 +LMY sp3_sp3_10 C35 C36 C37 N40 -60.000 10.0 3 +LMY sp3_sp3_11 N40 C37 C38 C35 60.000 10.0 3 +LMY sp3_sp3_12 N40 C37 C39 C35 180.000 10.0 3 +LMY sp2_sp3_5 C41 N40 C37 C38 120.000 20.0 6 +LMY sp2_sp2_1 O42 C41 N40 C37 180.000 5.0 2 +LMY sp3_sp3_13 N21 C22 C23 C18 -60.000 10.0 3 +LMY sp3_sp3_14 C23 C22 N21 C24 180.000 10.0 3 +LMY sp2_sp3_6 C26 C25 C24 N21 -90.000 20.0 6 +LMY sp3_sp3_15 C25 C24 N21 C20 -60.000 10.0 3 +LMY const_7 C24 C25 C26 C43 0.000 0.0 1 +LMY const_8 C43 C26 C27 C31 0.000 0.0 1 +LMY sp2_sp3_7 C27 C26 C43 H30 150.000 20.0 6 +LMY const_9 C31 C27 C28 N33 0.000 0.0 1 +LMY const_10 N33 C28 C29 C30 180.000 0.0 1 +LMY const_11 C27 C28 N33 C34 180.000 0.0 1 +LMY const_12 N15 C01 N02 C03 180.000 0.0 1 +LMY const_13 N15 C01 N06 C05 180.000 0.0 1 +LMY sp2_sp2_2 N06 C01 N15 C16 180.000 5.0 2 +LMY const_14 N17 C03 N02 C01 180.000 0.0 1 +LMY sp2_sp2_3 C04 C03 N17 C18 180.000 5.0 2 +LMY const_15 N17 C03 C04 C07 0.000 0.0 1 +LMY const_16 C05 C04 C07 C08 0.000 0.0 1 +LMY const_17 C07 C04 C05 S09 0.000 0.0 1 +LMY const_18 S09 C05 N06 C01 180.000 0.0 1 +LMY const_19 C04 C05 S09 C08 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -428,79 +515,140 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -LMY chir_1 C11 F14 F13 F12 both -LMY chir_2 C18 N17 C19 C23 both -LMY chir_3 C35 C34 C38 C39 both -LMY chir_4 C37 N40 C38 C39 both -LMY chir_5 N21 C24 C20 C22 both +LMY chir_1 C11 F14 F13 F12 both +LMY chir_2 C18 N17 C19 C23 both +LMY chir_3 C35 C34 C38 C39 both +LMY chir_4 C37 N40 C38 C39 both +LMY chir_5 N21 C24 C20 C22 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -LMY plan-1 C01 0.020 -LMY plan-1 C03 0.020 -LMY plan-1 C04 0.020 -LMY plan-1 C05 0.020 -LMY plan-1 C07 0.020 -LMY plan-1 C08 0.020 -LMY plan-1 C10 0.020 -LMY plan-1 H9 0.020 -LMY plan-1 N02 0.020 -LMY plan-1 N06 0.020 -LMY plan-1 N15 0.020 -LMY plan-1 N17 0.020 -LMY plan-1 S09 0.020 -LMY plan-2 C24 0.020 -LMY plan-2 C25 0.020 -LMY plan-2 C26 0.020 -LMY plan-2 C27 0.020 -LMY plan-2 C28 0.020 -LMY plan-2 C29 0.020 -LMY plan-2 C30 0.020 -LMY plan-2 C31 0.020 -LMY plan-2 C32 0.020 -LMY plan-2 C34 0.020 -LMY plan-2 C43 0.020 -LMY plan-2 C44 0.020 -LMY plan-2 H18 0.020 -LMY plan-2 H19 0.020 -LMY plan-2 H20 0.020 -LMY plan-2 N33 0.020 -LMY plan-3 C41 0.020 -LMY plan-3 H29 0.020 -LMY plan-3 N40 0.020 -LMY plan-3 O42 0.020 -LMY plan-4 C01 0.020 -LMY plan-4 C16 0.020 -LMY plan-4 H33 0.020 -LMY plan-4 N15 0.020 -LMY plan-5 C03 0.020 -LMY plan-5 C18 0.020 -LMY plan-5 H34 0.020 -LMY plan-5 N17 0.020 -LMY plan-6 C37 0.020 -LMY plan-6 C41 0.020 -LMY plan-6 H36 0.020 -LMY plan-6 N40 0.020 +LMY plan-1 C03 0.020 +LMY plan-1 C04 0.020 +LMY plan-1 C05 0.020 +LMY plan-1 C07 0.020 +LMY plan-1 C08 0.020 +LMY plan-1 C10 0.020 +LMY plan-1 H9 0.020 +LMY plan-1 N06 0.020 +LMY plan-1 S09 0.020 +LMY plan-2 C24 0.020 +LMY plan-2 C25 0.020 +LMY plan-2 C26 0.020 +LMY plan-2 C27 0.020 +LMY plan-2 C28 0.020 +LMY plan-2 C29 0.020 +LMY plan-2 C30 0.020 +LMY plan-2 C31 0.020 +LMY plan-2 C43 0.020 +LMY plan-2 H18 0.020 +LMY plan-2 H19 0.020 +LMY plan-2 N33 0.020 +LMY plan-3 C26 0.020 +LMY plan-3 C27 0.020 +LMY plan-3 C28 0.020 +LMY plan-3 C29 0.020 +LMY plan-3 C31 0.020 +LMY plan-3 C32 0.020 +LMY plan-3 C34 0.020 +LMY plan-3 C44 0.020 +LMY plan-3 H20 0.020 +LMY plan-3 N33 0.020 +LMY plan-4 C01 0.020 +LMY plan-4 C03 0.020 +LMY plan-4 C04 0.020 +LMY plan-4 C05 0.020 +LMY plan-4 C07 0.020 +LMY plan-4 N02 0.020 +LMY plan-4 N06 0.020 +LMY plan-4 N15 0.020 +LMY plan-4 N17 0.020 +LMY plan-4 S09 0.020 +LMY plan-5 C41 0.020 +LMY plan-5 H29 0.020 +LMY plan-5 N40 0.020 +LMY plan-5 O42 0.020 +LMY plan-6 C01 0.020 +LMY plan-6 C16 0.020 +LMY plan-6 H33 0.020 +LMY plan-6 N15 0.020 +LMY plan-7 C03 0.020 +LMY plan-7 C18 0.020 +LMY plan-7 H34 0.020 +LMY plan-7 N17 0.020 +LMY plan-8 C37 0.020 +LMY plan-8 C41 0.020 +LMY plan-8 H36 0.020 +LMY plan-8 N40 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LMY ring-1 C04 YES +LMY ring-1 C05 YES +LMY ring-1 C07 YES +LMY ring-1 C08 YES +LMY ring-1 S09 YES +LMY ring-2 C20 NO +LMY ring-2 C22 NO +LMY ring-2 C18 NO +LMY ring-2 C19 NO +LMY ring-2 C23 NO +LMY ring-2 N21 NO +LMY ring-3 C26 YES +LMY ring-3 C28 YES +LMY ring-3 C25 YES +LMY ring-3 C27 YES +LMY ring-3 C29 YES +LMY ring-3 C30 YES +LMY ring-4 C28 YES +LMY ring-4 C27 YES +LMY ring-4 C31 YES +LMY ring-4 C32 YES +LMY ring-4 N33 YES +LMY ring-5 C35 NO +LMY ring-5 C36 NO +LMY ring-5 C37 NO +LMY ring-5 C38 NO +LMY ring-6 C35 NO +LMY ring-6 C36 NO +LMY ring-6 C37 NO +LMY ring-6 C39 NO +LMY ring-7 C35 NO +LMY ring-7 C37 NO +LMY ring-7 C38 NO +LMY ring-7 C39 NO +LMY ring-8 C01 YES +LMY ring-8 C03 YES +LMY ring-8 C04 YES +LMY ring-8 C05 YES +LMY ring-8 N02 YES +LMY ring-8 N06 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -LMY InChI InChI 1.03 InChI=1S/C32H35F3N8OS/c1-19-20(3-4-26-24(19)9-22(12-36)43(26)17-30-14-31(15-30,16-30)38-18-44)13-42-7-5-21(6-8-42)39-27-25-10-23(11-32(33,34)35)45-28(25)41-29(37-2)40-27/h3-4,9-10,18,21H,5-8,11,13-17H2,1-2H3,(H,38,44)(H2,37,39,40,41)/t30-,31+ -LMY InChIKey InChI 1.03 MBFYNGBMAACLAT-QRRGNZNSSA-N -LMY SMILES_CANONICAL CACTVS 3.385 CNc1nc(NC2CCN(CC2)Cc3ccc4n(CC56CC(C5)(C6)NC=O)c(cc4c3C)C#N)c7cc(CC(F)(F)F)sc7n1 -LMY SMILES CACTVS 3.385 CNc1nc(NC2CCN(CC2)Cc3ccc4n(CC56CC(C5)(C6)NC=O)c(cc4c3C)C#N)c7cc(CC(F)(F)F)sc7n1 -LMY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1c(ccc2c1cc(n2CC34CC(C3)(C4)NC=O)C#N)CN5CCC(CC5)Nc6c7cc(sc7nc(n6)NC)CC(F)(F)F -LMY SMILES "OpenEye OEToolkits" 2.0.7 Cc1c(ccc2c1cc(n2CC34CC(C3)(C4)NC=O)C#N)CN5CCC(CC5)Nc6c7cc(sc7nc(n6)NC)CC(F)(F)F +LMY InChI InChI 1.03 "InChI=1S/C32H35F3N8OS/c1-19-20(3-4-26-24(19)9-22(12-36)43(26)17-30-14-31(15-30,16-30)38-18-44)13-42-7-5-21(6-8-42)39-27-25-10-23(11-32(33,34)35)45-28(25)41-29(37-2)40-27/h3-4,9-10,18,21H,5-8,11,13-17H2,1-2H3,(H,38,44)(H2,37,39,40,41)/t30-,31+" +LMY InChIKey InChI 1.03 MBFYNGBMAACLAT-QRRGNZNSSA-N +LMY SMILES_CANONICAL CACTVS 3.385 "CNc1nc(NC2CCN(CC2)Cc3ccc4n(CC56CC(C5)(C6)NC=O)c(cc4c3C)C#N)c7cc(CC(F)(F)F)sc7n1" +LMY SMILES CACTVS 3.385 "CNc1nc(NC2CCN(CC2)Cc3ccc4n(CC56CC(C5)(C6)NC=O)c(cc4c3C)C#N)c7cc(CC(F)(F)F)sc7n1" +LMY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(ccc2c1cc(n2CC34CC(C3)(C4)NC=O)C#N)CN5CCC(CC5)Nc6c7cc(sc7nc(n6)NC)CC(F)(F)F" +LMY SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(ccc2c1cc(n2CC34CC(C3)(C4)NC=O)C#N)CN5CCC(CC5)Nc6c7cc(sc7nc(n6)NC)CC(F)(F)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -LMY acedrg 243 "dictionary generator" -LMY acedrg_database 11 "data source" -LMY rdkit 2017.03.2 "Chemoinformatics tool" -LMY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LMY acedrg 326 "dictionary generator" +LMY acedrg_database 12 "data source" +LMY rdkit 2023.03.3 "Chemoinformatics tool" +LMY servalcat 0.4.120 'optimization tool' diff --git a/l/LNH.cif b/l/LNH.cif index c6f0e69a1..83db2dd68 100644 --- a/l/LNH.cif +++ b/l/LNH.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,139 +7,199 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -LNH LNH "3-{5-(acetylamino)-3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1H-indol-1-yl}propanoic acid" NON-POLYMER 53 33 . -# +LNH LNH "3-{5-(acetylamino)-3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1H-indol-1-yl}propanoic acid" NON-POLYMER 53 33 . + data_comp_LNH -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LNH C1 C CH3 0 24.733 26.709 8.614 -LNH C2 C C 0 24.262 26.450 10.019 -LNH O3 O O 0 23.512 25.517 10.280 -LNH N4 N NH1 0 24.722 27.311 10.962 -LNH C5 C CR6 0 24.567 28.722 11.037 -LNH C6 C CR16 0 25.414 29.417 11.913 -LNH C7 C CR16 0 25.323 30.782 12.042 -LNH C8 C CR56 0 24.367 31.450 11.277 -LNH C9 C CR56 0 23.504 30.772 10.390 -LNH C10 C CR16 0 23.618 29.381 10.281 -LNH C11 C CR5 0 22.638 31.777 9.757 -LNH C12 C CR15 0 23.045 32.976 10.313 -LNH N13 N NT 0 24.069 32.785 11.208 -LNH C14 C CH2 0 24.720 33.854 11.973 -LNH C15 C CH2 0 24.055 34.077 13.315 -LNH C16 C C 0 24.646 35.224 14.116 -LNH O17 O O 0 25.814 35.110 14.536 -LNH O18 O OC -1 23.935 36.229 14.317 -LNH C19 C CR6 0 21.592 31.628 8.788 -LNH C20 C CR16 0 20.782 32.715 8.339 -LNH C21 C CR6 0 19.777 32.501 7.393 -LNH N22 N NT 0 19.636 31.207 6.936 -LNH C23 C CR56 0 20.437 30.208 7.402 -LNH N24 N NRD6 0 21.420 30.361 8.314 -LNH C25 C CR5 0 20.032 29.055 6.751 -LNH C26 C CR15 0 18.987 29.450 5.920 -LNH N27 N NRD5 0 18.736 30.745 6.022 -LNH C28 C CSP 0 20.577 27.753 6.910 -LNH N29 N NSP 0 21.019 26.705 7.074 -LNH N30 N NH1 0 18.956 33.475 6.904 -LNH C31 C CH1 0 18.980 34.861 7.337 -LNH C32 C CH2 0 18.679 35.922 6.335 -LNH C33 C CH2 0 20.070 35.742 6.830 -LNH H1 H H 0 25.393 27.422 8.612 -LNH H1A H H 0 23.978 26.969 8.062 -LNH H1B H H 0 25.133 25.902 8.252 -LNH HN4 H H 0 25.168 26.942 11.617 -LNH H6 H H 0 26.049 28.949 12.418 -LNH H7 H H 0 25.885 31.250 12.623 -LNH H10 H H 0 23.059 28.910 9.700 -LNH H12 H H 0 22.687 33.824 10.118 -LNH H14 H H 0 24.686 34.677 11.452 -LNH H14A H H 0 25.657 33.621 12.107 -LNH H15 H H 0 24.128 33.263 13.845 -LNH H15A H H 0 23.109 34.255 13.176 -LNH H20 H H 0 20.922 33.574 8.681 -LNH H26 H H 0 18.507 28.874 5.348 -LNH HN30 H H 0 18.384 33.233 6.289 -LNH H31 H H 0 18.674 35.029 8.260 -LNH H32 H H 0 18.482 35.639 5.421 -LNH H32A H H 0 18.185 36.707 6.641 -LNH H33 H H 0 20.724 35.348 6.219 -LNH H33A H H 0 20.427 36.417 7.440 +LNH C1 C1 C CH3 0 -2.946 5.633 1.030 +LNH C2 C2 C C 0 -3.452 4.359 0.403 +LNH O3 O3 O O 0 -4.613 4.273 0.016 +LNH N4 N4 N NH1 0 -2.540 3.350 0.302 +LNH C5 C5 C CR6 0 -2.571 2.012 -0.193 +LNH C6 C6 C CR16 0 -3.720 1.405 -0.716 +LNH C7 C7 C CR16 0 -3.704 0.116 -1.184 +LNH C8 C8 C CR56 0 -2.503 -0.588 -1.115 +LNH C9 C9 C CR56 0 -1.335 -0.013 -0.583 +LNH C10 C10 C CR16 0 -1.383 1.310 -0.130 +LNH C11 C11 C CR5 0 -0.297 -1.020 -0.694 +LNH C12 C12 C CR15 0 -0.905 -2.134 -1.237 +LNH N13 N13 N NH0 0 -2.207 -1.884 -1.506 +LNH C14 C14 C CH2 0 -3.131 -2.852 -2.101 +LNH C15 C15 C CH2 0 -3.900 -3.632 -1.056 +LNH C16 C16 C C 0 -4.774 -4.731 -1.626 +LNH O17 O17 O O 0 -5.966 -4.461 -1.882 +LNH O18 O18 O OC -1 -4.261 -5.854 -1.812 +LNH C19 C19 C CR6 0 1.065 -0.946 -0.253 +LNH C20 C20 C CR16 0 1.517 -0.136 0.791 +LNH C21 C21 C CR6 0 2.869 -0.085 1.120 +LNH N22 N22 N NH0 0 3.750 -0.863 0.373 +LNH C23 C23 C CR56 0 3.266 -1.654 -0.642 +LNH N24 N24 N N20 0 1.947 -1.689 -0.939 +LNH C25 C25 C CR5 0 4.355 -2.318 -1.221 +LNH C26 C26 C CR15 0 5.463 -1.921 -0.545 +LNH N27 N27 N N20 0 5.120 -1.051 0.411 +LNH C28 C28 C CSP 0 4.290 -3.232 -2.307 +LNH N29 N29 N NSP 0 4.237 -3.968 -3.180 +LNH N30 N30 N NH1 0 3.232 0.755 2.178 +LNH C31 C31 C CH1 0 4.526 0.924 2.766 +LNH C32 C32 C CH2 0 5.421 1.947 2.194 +LNH C33 C33 C CH2 0 4.821 2.154 3.531 +LNH H1 H1 H H 0 -3.655 6.293 1.043 +LNH H1A H1A H H 0 -2.199 5.974 0.515 +LNH H1B H1B H H 0 -2.655 5.455 1.937 +LNH HN4 HN4 H H 0 -1.748 3.580 0.617 +LNH H6 H6 H H 0 -4.520 1.890 -0.752 +LNH H7 H7 H H 0 -4.482 -0.279 -1.528 +LNH H10 H10 H H 0 -0.614 1.719 0.218 +LNH H12 H12 H H 0 -0.470 -2.953 -1.413 +LNH H14 H14 H H 0 -2.624 -3.477 -2.658 +LNH H14A H14A H H 0 -3.763 -2.381 -2.682 +LNH H15 H15 H H 0 -4.463 -3.017 -0.554 +LNH H15A H15A H H 0 -3.268 -4.031 -0.433 +LNH H20 H20 H H 0 0.893 0.343 1.301 +LNH H26 H26 H H 0 6.346 -2.212 -0.719 +LNH HN30 HN30 H H 0 2.574 1.226 2.509 +LNH H31 H31 H H 0 4.963 0.106 3.089 +LNH H32 H32 H H 0 5.080 2.486 1.453 +LNH H32A H32A H H 0 6.376 1.742 2.150 +LNH H33 H33 H H 0 5.420 2.087 4.302 +LNH H33A H33A H H 0 4.110 2.821 3.616 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LNH C1 C(CNO)(H)3 +LNH C2 C(NC[6a]H)(CH3)(O) +LNH O3 O(CCN) +LNH N4 N(C[6a]C[6a]2)(CCO)(H) +LNH C5 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(NCH){1|H<1>,2|C<3>} +LNH C6 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +LNH C7 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,1|N<3>,3|C<3>} +LNH C8 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>} +LNH C9 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C[6])(C[6a]C[6a]H){1|C<4>,1|N<2>,1|N<3>,2|C<3>,2|H<1>} +LNH C10 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]N)(H){1|H<1>,1|N<3>,3|C<3>} +LNH C11 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]N[6])(C[5a]N[5a]H){1|C<4>,2|H<1>,4|C<3>} +LNH C12 C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H){1|N<2>,3|C<3>} +LNH N13 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH){1|H<1>,3|C<3>} +LNH C14 C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2 +LNH C15 C(CN[5a]HH)(COO)(H)2 +LNH C16 C(CCHH)(O)2 +LNH O17 O(CCO) +LNH O18 O(CCO) +LNH C19 C[6](C[5a]C[5a,6a]C[5a])(N[6]C[5a,6])(C[6]C[6]H){1|H<1>,3|C<3>,3|N<3>} +LNH C20 C[6](C[6]C[5a]N[6])(C[6]N[5a,6]N)(H){1|N<2>,3|C<3>} +LNH C21 C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(NC[3]H){1|N<2>,3|C<3>} +LNH N22 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]N){1|C<2>,1|C<3>,2|H<1>} +LNH C23 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]){1|H<1>,1|N<3>,2|C<3>} +LNH N24 N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5a]C[6]){1|C<2>,1|H<1>,1|N<2>,4|C<3>} +LNH C25 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)(CN){2|C<3>} +LNH C26 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(H){1|C<3>,1|N<2>} +LNH N27 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|C<3>,1|N<2>,1|N<3>} +LNH C28 C(C[5a]C[5a,6]C[5a])(N) +LNH N29 N(CC[5a]) +LNH N30 N(C[6]N[5a,6]C[6])(C[3]C[3]2H)(H) +LNH C31 C[3](C[3]C[3]HH)2(NC[6]H)(H) +LNH C32 C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2 +LNH C33 C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2 +LNH H1 H(CCHH) +LNH H1A H(CCHH) +LNH H1B H(CCHH) +LNH HN4 H(NC[6a]C) +LNH H6 H(C[6a]C[6a]2) +LNH H7 H(C[6a]C[5a,6a]C[6a]) +LNH H10 H(C[6a]C[5a,6a]C[6a]) +LNH H12 H(C[5a]C[5a]N[5a]) +LNH H14 H(CN[5a]CH) +LNH H14A H(CN[5a]CH) +LNH H15 H(CCCH) +LNH H15A H(CCCH) +LNH H20 H(C[6]C[6]2) +LNH H26 H(C[5a]C[5a]N[5a]) +LNH HN30 H(NC[3]C[6]) +LNH H31 H(C[3]C[3]2N) +LNH H32 H(C[3]C[3]2H) +LNH H32A H(C[3]C[3]2H) +LNH H33 H(C[3]C[3]2H) +LNH H33A H(C[3]C[3]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LNH C1 C2 SINGLE n 1.501 0.0141 1.501 0.0141 -LNH C2 O3 DOUBLE n 1.226 0.0169 1.226 0.0169 -LNH C2 N4 SINGLE n 1.353 0.0110 1.353 0.0110 -LNH N4 C5 SINGLE n 1.416 0.0107 1.416 0.0107 -LNH C5 C10 DOUBLE y 1.374 0.0100 1.374 0.0100 -LNH C5 C6 SINGLE y 1.395 0.0130 1.395 0.0130 -LNH C6 C7 DOUBLE y 1.372 0.0100 1.372 0.0100 -LNH C7 C8 SINGLE y 1.392 0.0100 1.392 0.0100 -LNH C8 C9 DOUBLE y 1.407 0.0100 1.407 0.0100 -LNH C8 N13 SINGLE y 1.375 0.0116 1.375 0.0116 -LNH C9 C11 SINGLE y 1.434 0.0200 1.434 0.0200 -LNH C9 C10 SINGLE y 1.394 0.0100 1.394 0.0100 -LNH C11 C19 SINGLE n 1.425 0.0100 1.425 0.0100 -LNH C11 C12 DOUBLE y 1.377 0.0125 1.377 0.0125 -LNH C12 N13 SINGLE y 1.387 0.0200 1.387 0.0200 -LNH N13 C14 SINGLE n 1.467 0.0100 1.467 0.0100 -LNH C14 C15 SINGLE n 1.515 0.0116 1.515 0.0116 -LNH C15 C16 SINGLE n 1.519 0.0109 1.519 0.0109 -LNH C16 O17 DOUBLE n 1.247 0.0187 1.247 0.0187 -LNH C16 O18 SINGLE n 1.247 0.0187 1.247 0.0187 -LNH C19 C20 SINGLE y 1.391 0.0200 1.391 0.0200 -LNH C19 N24 DOUBLE y 1.337 0.0179 1.337 0.0179 -LNH C20 C21 DOUBLE y 1.390 0.0119 1.390 0.0119 -LNH C21 N30 SINGLE n 1.347 0.0200 1.347 0.0200 -LNH C21 N22 SINGLE y 1.379 0.0122 1.379 0.0122 -LNH N22 N27 SINGLE y 1.366 0.0181 1.366 0.0181 -LNH N22 C23 SINGLE y 1.372 0.0113 1.372 0.0113 -LNH C23 C25 DOUBLE y 1.399 0.0200 1.399 0.0200 -LNH C23 N24 SINGLE y 1.345 0.0116 1.345 0.0116 -LNH C25 C26 SINGLE y 1.371 0.0200 1.371 0.0200 -LNH C25 C28 SINGLE n 1.420 0.0100 1.420 0.0100 -LNH C26 N27 DOUBLE y 1.315 0.0104 1.315 0.0104 -LNH C28 N29 TRIPLE n 1.149 0.0200 1.149 0.0200 -LNH N30 C31 SINGLE n 1.447 0.0200 1.447 0.0200 -LNH C31 C32 SINGLE n 1.490 0.0100 1.490 0.0100 -LNH C31 C33 SINGLE n 1.490 0.0100 1.490 0.0100 -LNH C32 C33 SINGLE n 1.486 0.0159 1.486 0.0159 -LNH C1 H1 SINGLE n 1.089 0.0100 0.971 0.0140 -LNH C1 H1A SINGLE n 1.089 0.0100 0.971 0.0140 -LNH C1 H1B SINGLE n 1.089 0.0100 0.971 0.0140 -LNH N4 HN4 SINGLE n 1.016 0.0100 0.874 0.0200 -LNH C6 H6 SINGLE n 1.082 0.0130 0.937 0.0200 -LNH C7 H7 SINGLE n 1.082 0.0130 0.934 0.0100 -LNH C10 H10 SINGLE n 1.082 0.0130 0.936 0.0142 -LNH C12 H12 SINGLE n 1.082 0.0130 0.942 0.0200 -LNH C14 H14 SINGLE n 1.089 0.0100 0.975 0.0160 -LNH C14 H14A SINGLE n 1.089 0.0100 0.975 0.0160 -LNH C15 H15 SINGLE n 1.089 0.0100 0.973 0.0100 -LNH C15 H15A SINGLE n 1.089 0.0100 0.973 0.0100 -LNH C20 H20 SINGLE n 1.082 0.0130 0.937 0.0149 -LNH C26 H26 SINGLE n 1.082 0.0130 0.943 0.0179 -LNH N30 HN30 SINGLE n 1.016 0.0100 0.873 0.0200 -LNH C31 H31 SINGLE n 1.089 0.0100 0.987 0.0159 -LNH C32 H32 SINGLE n 1.089 0.0100 0.977 0.0155 -LNH C32 H32A SINGLE n 1.089 0.0100 0.977 0.0155 -LNH C33 H33 SINGLE n 1.089 0.0100 0.977 0.0155 -LNH C33 H33A SINGLE n 1.089 0.0100 0.977 0.0155 +LNH C1 C2 SINGLE n 1.500 0.0160 1.500 0.0160 +LNH C2 O3 DOUBLE n 1.226 0.0167 1.226 0.0167 +LNH C2 N4 SINGLE n 1.353 0.0115 1.353 0.0115 +LNH N4 C5 SINGLE n 1.415 0.0106 1.415 0.0106 +LNH C5 C10 DOUBLE y 1.377 0.0100 1.377 0.0100 +LNH C5 C6 SINGLE y 1.397 0.0132 1.397 0.0132 +LNH C6 C7 DOUBLE y 1.372 0.0100 1.372 0.0100 +LNH C7 C8 SINGLE y 1.393 0.0100 1.393 0.0100 +LNH C8 C9 DOUBLE y 1.407 0.0100 1.407 0.0100 +LNH C8 N13 SINGLE y 1.385 0.0106 1.385 0.0106 +LNH C9 C11 SINGLE y 1.422 0.0200 1.422 0.0200 +LNH C9 C10 SINGLE y 1.396 0.0100 1.396 0.0100 +LNH C11 C19 SINGLE n 1.426 0.0100 1.426 0.0100 +LNH C11 C12 DOUBLE y 1.375 0.0145 1.375 0.0145 +LNH C12 N13 SINGLE y 1.354 0.0200 1.354 0.0200 +LNH N13 C14 SINGLE n 1.463 0.0100 1.463 0.0100 +LNH C14 C15 SINGLE n 1.514 0.0100 1.514 0.0100 +LNH C15 C16 SINGLE n 1.515 0.0121 1.515 0.0121 +LNH C16 O17 DOUBLE n 1.249 0.0161 1.249 0.0161 +LNH C16 O18 SINGLE n 1.249 0.0161 1.249 0.0161 +LNH C19 C20 SINGLE n 1.385 0.0189 1.385 0.0189 +LNH C19 N24 DOUBLE n 1.330 0.0200 1.330 0.0200 +LNH C20 C21 DOUBLE n 1.378 0.0162 1.378 0.0162 +LNH C21 N30 SINGLE n 1.357 0.0200 1.357 0.0200 +LNH C21 N22 SINGLE n 1.382 0.0100 1.382 0.0100 +LNH N22 N27 SINGLE y 1.380 0.0124 1.380 0.0124 +LNH N22 C23 SINGLE y 1.361 0.0194 1.361 0.0194 +LNH C23 C25 DOUBLE y 1.403 0.0200 1.403 0.0200 +LNH C23 N24 SINGLE n 1.350 0.0100 1.350 0.0100 +LNH C25 C26 SINGLE y 1.361 0.0187 1.361 0.0187 +LNH C25 C28 SINGLE n 1.421 0.0100 1.421 0.0100 +LNH C26 N27 DOUBLE y 1.336 0.0200 1.336 0.0200 +LNH C28 N29 TRIPLE n 1.143 0.0100 1.143 0.0100 +LNH N30 C31 SINGLE n 1.429 0.0100 1.429 0.0100 +LNH C31 C32 SINGLE n 1.474 0.0200 1.474 0.0200 +LNH C31 C33 SINGLE n 1.474 0.0200 1.474 0.0200 +LNH C32 C33 SINGLE n 1.484 0.0200 1.484 0.0200 +LNH C1 H1 SINGLE n 1.092 0.0100 0.969 0.0173 +LNH C1 H1A SINGLE n 1.092 0.0100 0.969 0.0173 +LNH C1 H1B SINGLE n 1.092 0.0100 0.969 0.0173 +LNH N4 HN4 SINGLE n 1.013 0.0120 0.879 0.0200 +LNH C6 H6 SINGLE n 1.085 0.0150 0.941 0.0200 +LNH C7 H7 SINGLE n 1.085 0.0150 0.938 0.0125 +LNH C10 H10 SINGLE n 1.085 0.0150 0.942 0.0200 +LNH C12 H12 SINGLE n 1.085 0.0150 0.943 0.0131 +LNH C14 H14 SINGLE n 1.092 0.0100 0.979 0.0150 +LNH C14 H14A SINGLE n 1.092 0.0100 0.979 0.0150 +LNH C15 H15 SINGLE n 1.092 0.0100 0.973 0.0100 +LNH C15 H15A SINGLE n 1.092 0.0100 0.973 0.0100 +LNH C20 H20 SINGLE n 1.085 0.0150 0.942 0.0196 +LNH C26 H26 SINGLE n 1.085 0.0150 0.946 0.0200 +LNH N30 HN30 SINGLE n 1.013 0.0120 0.870 0.0200 +LNH C31 H31 SINGLE n 1.092 0.0100 0.982 0.0100 +LNH C32 H32 SINGLE n 1.092 0.0100 0.978 0.0132 +LNH C32 H32A SINGLE n 1.092 0.0100 0.978 0.0132 +LNH C33 H33 SINGLE n 1.092 0.0100 0.978 0.0132 +LNH C33 H33A SINGLE n 1.092 0.0100 0.978 0.0132 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -148,105 +207,106 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LNH C2 C1 H1 109.546 1.50 -LNH C2 C1 H1A 109.546 1.50 -LNH C2 C1 H1B 109.546 1.50 -LNH H1 C1 H1A 109.365 1.50 -LNH H1 C1 H1B 109.365 1.50 -LNH H1A C1 H1B 109.365 1.50 -LNH C1 C2 O3 121.781 1.50 -LNH C1 C2 N4 115.097 1.50 -LNH O3 C2 N4 123.122 1.50 -LNH C2 N4 C5 127.205 2.00 -LNH C2 N4 HN4 116.466 1.78 -LNH C5 N4 HN4 116.329 2.05 -LNH N4 C5 C10 119.075 2.92 -LNH N4 C5 C6 119.023 3.00 -LNH C10 C5 C6 121.901 2.27 -LNH C5 C6 C7 120.481 1.50 -LNH C5 C6 H6 119.900 1.50 -LNH C7 C6 H6 119.619 1.50 -LNH C6 C7 C8 117.805 1.50 -LNH C6 C7 H7 121.151 1.50 -LNH C8 C7 H7 121.044 1.50 -LNH C7 C8 C9 122.288 1.50 -LNH C7 C8 N13 130.312 1.50 -LNH C9 C8 N13 107.400 1.50 -LNH C8 C9 C11 106.577 1.50 -LNH C8 C9 C10 119.344 1.50 -LNH C11 C9 C10 134.080 1.59 -LNH C5 C10 C9 118.181 1.50 -LNH C5 C10 H10 121.264 1.50 -LNH C9 C10 H10 120.554 1.50 -LNH C9 C11 C19 129.312 2.67 -LNH C9 C11 C12 103.206 1.50 -LNH C19 C11 C12 127.482 2.68 -LNH C11 C12 N13 110.033 1.50 -LNH C11 C12 H12 125.970 1.50 -LNH N13 C12 H12 123.997 1.74 -LNH C8 N13 C12 108.355 1.50 -LNH C8 N13 C14 124.544 1.50 -LNH C12 N13 C14 122.120 2.31 -LNH N13 C14 C15 111.989 1.71 -LNH N13 C14 H14 108.458 1.53 -LNH N13 C14 H14A 108.458 1.53 -LNH C15 C14 H14 109.239 1.50 -LNH C15 C14 H14A 109.239 1.50 -LNH H14 C14 H14A 107.797 1.50 -LNH C14 C15 C16 113.936 1.58 -LNH C14 C15 H15 109.091 1.50 -LNH C14 C15 H15A 109.091 1.50 -LNH C16 C15 H15 108.416 1.50 -LNH C16 C15 H15A 108.416 1.50 -LNH H15 C15 H15A 107.701 1.50 -LNH C15 C16 O17 118.187 1.67 -LNH C15 C16 O18 118.187 1.67 -LNH O17 C16 O18 123.625 1.50 -LNH C11 C19 C20 123.474 1.50 -LNH C11 C19 N24 115.794 2.10 -LNH C20 C19 N24 120.732 1.50 -LNH C19 C20 C21 119.367 1.50 -LNH C19 C20 H20 120.359 1.50 -LNH C21 C20 H20 120.274 1.50 -LNH C20 C21 N30 120.746 3.00 -LNH C20 C21 N22 119.627 3.00 -LNH N30 C21 N22 119.627 3.00 -LNH C21 N22 N27 109.471 3.00 -LNH C21 N22 C23 109.471 3.00 -LNH N27 N22 C23 111.210 1.50 -LNH N22 C23 C25 109.176 1.50 -LNH N22 C23 N24 123.587 1.50 -LNH C25 C23 N24 127.237 1.50 -LNH C19 N24 C23 112.140 1.50 -LNH C23 C25 C26 105.990 1.50 -LNH C23 C25 C28 126.382 2.25 -LNH C26 C25 C28 127.628 1.90 -LNH C25 C26 N27 110.501 1.50 -LNH C25 C26 H26 125.756 2.15 -LNH N27 C26 H26 123.743 1.55 -LNH N22 N27 C26 104.585 1.50 -LNH C25 C28 N29 178.257 1.50 -LNH C21 N30 C31 121.714 3.00 -LNH C21 N30 HN30 118.512 2.72 -LNH C31 N30 HN30 119.773 1.50 -LNH N30 C31 C32 118.619 1.50 -LNH N30 C31 C33 118.619 1.50 -LNH N30 C31 H31 116.356 1.50 -LNH C32 C31 C33 60.272 1.50 -LNH C32 C31 H31 116.756 1.50 -LNH C33 C31 H31 116.756 1.50 -LNH C31 C32 C33 60.005 1.50 -LNH C31 C32 H32 117.644 1.50 -LNH C31 C32 H32A 117.644 1.50 -LNH C33 C32 H32 117.795 1.50 -LNH C33 C32 H32A 117.795 1.50 -LNH H32 C32 H32A 115.138 1.50 -LNH C31 C33 C32 60.005 1.50 -LNH C31 C33 H33 117.644 1.50 -LNH C31 C33 H33A 117.644 1.50 -LNH C32 C33 H33 117.795 1.50 -LNH C32 C33 H33A 117.795 1.50 -LNH H33 C33 H33A 115.138 1.50 +LNH C2 C1 H1 109.598 1.50 +LNH C2 C1 H1A 109.598 1.50 +LNH C2 C1 H1B 109.598 1.50 +LNH H1 C1 H1A 109.363 2.66 +LNH H1 C1 H1B 109.363 2.66 +LNH H1A C1 H1B 109.363 2.66 +LNH C1 C2 O3 121.839 1.50 +LNH C1 C2 N4 115.125 1.50 +LNH O3 C2 N4 123.036 1.50 +LNH C2 N4 C5 127.059 3.00 +LNH C2 N4 HN4 116.590 3.00 +LNH C5 N4 HN4 116.350 3.00 +LNH N4 C5 C10 119.529 3.00 +LNH N4 C5 C6 119.455 3.00 +LNH C10 C5 C6 121.015 1.50 +LNH C5 C6 C7 121.335 1.50 +LNH C5 C6 H6 119.112 1.50 +LNH C7 C6 H6 119.553 1.50 +LNH C6 C7 C8 117.906 1.50 +LNH C6 C7 H7 121.019 1.50 +LNH C8 C7 H7 121.075 1.50 +LNH C7 C8 C9 122.235 1.50 +LNH C7 C8 N13 129.439 1.50 +LNH C9 C8 N13 108.326 1.50 +LNH C8 C9 C11 106.824 1.50 +LNH C8 C9 C10 119.359 1.50 +LNH C11 C9 C10 133.816 3.00 +LNH C5 C10 C9 118.149 1.50 +LNH C5 C10 H10 120.848 1.50 +LNH C9 C10 H10 121.003 1.50 +LNH C9 C11 C19 125.224 3.00 +LNH C9 C11 C12 106.981 1.50 +LNH C19 C11 C12 127.795 1.50 +LNH C11 C12 N13 109.222 1.89 +LNH C11 C12 H12 125.495 1.50 +LNH N13 C12 H12 125.283 1.50 +LNH C8 N13 C12 108.646 1.50 +LNH C8 N13 C14 125.751 1.50 +LNH C12 N13 C14 125.603 2.14 +LNH N13 C14 C15 112.342 1.50 +LNH N13 C14 H14 108.938 1.50 +LNH N13 C14 H14A 108.938 1.50 +LNH C15 C14 H14 109.117 1.50 +LNH C15 C14 H14A 109.117 1.50 +LNH H14 C14 H14A 107.828 1.50 +LNH C14 C15 C16 113.745 3.00 +LNH C14 C15 H15 108.836 1.50 +LNH C14 C15 H15A 108.836 1.50 +LNH C16 C15 H15 108.562 1.50 +LNH C16 C15 H15A 108.562 1.50 +LNH H15 C15 H15A 107.761 1.50 +LNH C15 C16 O17 118.113 3.00 +LNH C15 C16 O18 118.113 3.00 +LNH O17 C16 O18 123.773 1.82 +LNH C11 C19 C20 123.057 1.64 +LNH C11 C19 N24 116.329 3.00 +LNH C20 C19 N24 120.615 1.50 +LNH C19 C20 C21 120.195 1.50 +LNH C19 C20 H20 119.749 3.00 +LNH C21 C20 H20 120.056 1.50 +LNH C20 C21 N30 122.905 3.00 +LNH C20 C21 N22 119.628 3.00 +LNH N30 C21 N22 117.467 3.00 +LNH C21 N22 N27 130.541 3.00 +LNH C21 N22 C23 120.538 3.00 +LNH N27 N22 C23 108.921 2.28 +LNH N22 C23 C25 107.633 1.50 +LNH N22 C23 N24 120.969 3.00 +LNH C25 C23 N24 131.398 3.00 +LNH C19 N24 C23 118.056 3.00 +LNH C23 C25 C26 107.494 3.00 +LNH C23 C25 C28 125.493 3.00 +LNH C26 C25 C28 127.013 3.00 +LNH C25 C26 N27 109.593 3.00 +LNH C25 C26 H26 125.526 3.00 +LNH N27 C26 H26 124.881 1.50 +LNH N22 N27 C26 106.359 3.00 +LNH C25 C28 N29 180.000 3.00 +LNH C21 N30 C31 121.445 3.00 +LNH C21 N30 HN30 118.781 3.00 +LNH C31 N30 HN30 119.774 1.67 +LNH N30 C31 C32 118.740 1.50 +LNH N30 C31 C33 118.740 1.50 +LNH N30 C31 H31 116.163 1.50 +LNH C32 C31 C33 60.087 1.50 +LNH C32 C31 H31 115.878 1.50 +LNH C33 C31 H31 115.878 1.50 +LNH C31 C32 C33 59.865 1.50 +LNH C31 C32 H32 117.775 1.50 +LNH C31 C32 H32A 117.775 1.50 +LNH C33 C32 H32 117.837 1.50 +LNH C33 C32 H32A 117.837 1.50 +LNH H32 C32 H32A 114.989 1.50 +LNH C31 C33 C32 59.865 1.50 +LNH C31 C33 H33 117.775 1.50 +LNH C31 C33 H33A 117.775 1.50 +LNH C32 C33 H33 117.837 1.50 +LNH C32 C33 H33A 117.837 1.50 +LNH H33 C33 H33A 114.989 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -257,38 +317,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LNH sp2_sp3_1 O3 C2 C1 H1 0.000 10.0 6 -LNH const_25 C9 C11 C12 N13 0.000 10.0 2 -LNH sp2_sp2_25 C12 C11 C19 C20 0.000 5.0 2 -LNH const_30 C11 C12 N13 C14 180.000 10.0 2 -LNH sp2_sp3_10 C12 N13 C14 H14 -30.000 10.0 6 -LNH sp3_sp3_21 N13 C14 C15 H15A 60.000 10.0 3 -LNH sp2_sp3_16 O18 C16 C15 H15 180.000 10.0 6 -LNH sp2_sp2_3 C11 C19 C20 C21 180.000 5.0 2 -LNH sp2_sp2_30 C20 C21 N30 HN30 0.000 5.0 2 -LNH sp2_sp2_6 C19 C20 C21 N30 180.000 5.0 2 -LNH sp2_sp2_17 O3 C2 N4 C5 0.000 5.0 2 -LNH sp2_sp2_12 N30 C21 N22 N27 0.000 5.0 2 -LNH sp2_sp2_31 N22 C21 N30 C31 0.000 5.0 2 -LNH const_34 C25 C23 N22 C21 180.000 10.0 2 -LNH const_38 C21 N22 N27 C26 180.000 10.0 2 -LNH sp2_sp2_13 N22 C23 N24 C19 0.000 5.0 2 -LNH const_46 N22 C23 C25 C28 180.000 10.0 2 -LNH const_43 C28 C25 C26 N27 180.000 10.0 2 -LNH sp2_sp3_19 C21 N30 C31 C33 0.000 10.0 6 -LNH const_39 C25 C26 N27 N22 0.000 10.0 2 -LNH sp2_sp3_22 HN30 N30 C31 C33 180.000 10.0 6 -LNH sp3_sp3_1 N30 C31 C32 C33 60.000 10.0 3 -LNH sp3_sp3_34 H31 C31 C33 C32 -60.000 10.0 3 -LNH sp2_sp2_21 C6 C5 N4 C2 0.000 5.0 2 -LNH const_53 C9 C8 N13 C12 0.000 10.0 2 -LNH const_sp2_sp2_2 C9 C10 C5 N4 180.000 5.0 2 -LNH const_17 C5 C6 C7 C8 0.000 10.0 2 -LNH const_13 C6 C7 C8 C9 0.000 10.0 2 -LNH sp2_sp2_24 C9 C11 C19 N24 0.000 5.0 2 -LNH const_10 C7 C8 C9 C11 180.000 10.0 2 -LNH const_23 C19 C11 C9 C8 180.000 10.0 2 -LNH const_sp2_sp2_5 C5 C10 C9 C8 0.000 5.0 2 +LNH sp2_sp3_1 O3 C2 C1 H1 0.000 20.0 6 +LNH const_0 C9 C11 C12 N13 0.000 0.0 1 +LNH sp2_sp2_1 C9 C11 C19 C20 180.000 5.0 2 +LNH const_1 C11 C12 N13 C14 180.000 0.0 1 +LNH sp2_sp3_2 C8 N13 C14 C15 -90.000 20.0 6 +LNH sp3_sp3_1 N13 C14 C15 C16 180.000 10.0 3 +LNH sp2_sp3_3 O17 C16 C15 C14 120.000 20.0 6 +LNH sp2_sp2_2 C11 C19 C20 C21 180.000 5.0 1 +LNH sp2_sp2_3 C11 C19 N24 C23 180.000 5.0 1 +LNH sp2_sp2_4 C19 C20 C21 N30 180.000 5.0 1 +LNH sp2_sp2_5 C1 C2 N4 C5 180.000 5.0 2 +LNH sp2_sp2_6 N30 C21 N22 N27 0.000 5.0 1 +LNH sp2_sp2_7 C20 C21 N30 C31 180.000 5.0 2 +LNH const_2 C25 C23 N22 C21 180.000 0.0 1 +LNH const_3 C21 N22 N27 C26 180.000 0.0 1 +LNH sp2_sp2_8 N22 C23 N24 C19 0.000 5.0 1 +LNH const_4 N22 C23 C25 C28 180.000 0.0 1 +LNH const_5 C28 C25 C26 N27 180.000 0.0 1 +LNH const_6 C25 C26 N27 N22 0.000 0.0 1 +LNH sp2_sp3_4 C21 N30 C31 C32 120.000 20.0 6 +LNH sp3_sp3_2 N30 C31 C32 C33 60.000 10.0 3 +LNH sp3_sp3_3 N30 C31 C33 H33 180.000 10.0 3 +LNH sp2_sp2_9 C10 C5 N4 C2 180.000 5.0 2 +LNH const_7 N4 C5 C6 C7 180.000 0.0 1 +LNH const_8 C9 C10 C5 N4 180.000 0.0 1 +LNH const_9 C5 C6 C7 C8 0.000 0.0 1 +LNH const_10 C6 C7 C8 C9 0.000 0.0 1 +LNH const_11 C7 C8 N13 C14 0.000 0.0 1 +LNH const_12 C7 C8 C9 C11 180.000 0.0 1 +LNH const_13 C19 C11 C9 C8 180.000 0.0 1 +LNH const_14 C5 C10 C9 C8 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -297,77 +357,124 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -LNH chir_1 C31 N30 C32 C33 both +LNH chir_1 C31 N30 C32 C33 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -LNH plan-1 C10 0.020 -LNH plan-1 C11 0.020 -LNH plan-1 C12 0.020 -LNH plan-1 C14 0.020 -LNH plan-1 C19 0.020 -LNH plan-1 C5 0.020 -LNH plan-1 C6 0.020 -LNH plan-1 C7 0.020 -LNH plan-1 C8 0.020 -LNH plan-1 C9 0.020 -LNH plan-1 H10 0.020 -LNH plan-1 H12 0.020 -LNH plan-1 H6 0.020 -LNH plan-1 H7 0.020 -LNH plan-1 N13 0.020 -LNH plan-1 N4 0.020 -LNH plan-2 C11 0.020 -LNH plan-2 C19 0.020 -LNH plan-2 C20 0.020 -LNH plan-2 C21 0.020 -LNH plan-2 C23 0.020 -LNH plan-2 C25 0.020 -LNH plan-2 C26 0.020 -LNH plan-2 C28 0.020 -LNH plan-2 H20 0.020 -LNH plan-2 H26 0.020 -LNH plan-2 N22 0.020 -LNH plan-2 N24 0.020 -LNH plan-2 N27 0.020 -LNH plan-2 N30 0.020 -LNH plan-3 C1 0.020 -LNH plan-3 C2 0.020 -LNH plan-3 N4 0.020 -LNH plan-3 O3 0.020 -LNH plan-4 C2 0.020 -LNH plan-4 C5 0.020 -LNH plan-4 HN4 0.020 -LNH plan-4 N4 0.020 -LNH plan-5 C15 0.020 -LNH plan-5 C16 0.020 -LNH plan-5 O17 0.020 -LNH plan-5 O18 0.020 -LNH plan-6 C21 0.020 -LNH plan-6 C31 0.020 -LNH plan-6 HN30 0.020 -LNH plan-6 N30 0.020 +LNH plan-1 C10 0.020 +LNH plan-1 C11 0.020 +LNH plan-1 C12 0.020 +LNH plan-1 C14 0.020 +LNH plan-1 C19 0.020 +LNH plan-1 C7 0.020 +LNH plan-1 C8 0.020 +LNH plan-1 C9 0.020 +LNH plan-1 H12 0.020 +LNH plan-1 N13 0.020 +LNH plan-2 C21 0.020 +LNH plan-2 C23 0.020 +LNH plan-2 C25 0.020 +LNH plan-2 C26 0.020 +LNH plan-2 C28 0.020 +LNH plan-2 H26 0.020 +LNH plan-2 N22 0.020 +LNH plan-2 N24 0.020 +LNH plan-2 N27 0.020 +LNH plan-3 C10 0.020 +LNH plan-3 C11 0.020 +LNH plan-3 C5 0.020 +LNH plan-3 C6 0.020 +LNH plan-3 C7 0.020 +LNH plan-3 C8 0.020 +LNH plan-3 C9 0.020 +LNH plan-3 H10 0.020 +LNH plan-3 H6 0.020 +LNH plan-3 H7 0.020 +LNH plan-3 N13 0.020 +LNH plan-3 N4 0.020 +LNH plan-4 C1 0.020 +LNH plan-4 C2 0.020 +LNH plan-4 N4 0.020 +LNH plan-4 O3 0.020 +LNH plan-5 C2 0.020 +LNH plan-5 C5 0.020 +LNH plan-5 HN4 0.020 +LNH plan-5 N4 0.020 +LNH plan-6 C15 0.020 +LNH plan-6 C16 0.020 +LNH plan-6 O17 0.020 +LNH plan-6 O18 0.020 +LNH plan-7 C11 0.020 +LNH plan-7 C19 0.020 +LNH plan-7 C20 0.020 +LNH plan-7 N24 0.020 +LNH plan-8 C19 0.020 +LNH plan-8 C20 0.020 +LNH plan-8 C21 0.020 +LNH plan-8 H20 0.020 +LNH plan-9 C20 0.020 +LNH plan-9 C21 0.020 +LNH plan-9 N22 0.020 +LNH plan-9 N30 0.020 +LNH plan-10 C21 0.020 +LNH plan-10 C31 0.020 +LNH plan-10 HN30 0.020 +LNH plan-10 N30 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LNH ring-1 C8 YES +LNH ring-1 C9 YES +LNH ring-1 C11 YES +LNH ring-1 C12 YES +LNH ring-1 N13 YES +LNH ring-2 C19 NO +LNH ring-2 C20 NO +LNH ring-2 C21 NO +LNH ring-2 N22 NO +LNH ring-2 C23 NO +LNH ring-2 N24 NO +LNH ring-3 N22 YES +LNH ring-3 C23 YES +LNH ring-3 C25 YES +LNH ring-3 C26 YES +LNH ring-3 N27 YES +LNH ring-4 C31 NO +LNH ring-4 C32 NO +LNH ring-4 C33 NO +LNH ring-5 C5 YES +LNH ring-5 C6 YES +LNH ring-5 C7 YES +LNH ring-5 C8 YES +LNH ring-5 C9 YES +LNH ring-5 C10 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -LNH SMILES ACDLabs 12.01 O=C(O)CCn5c1ccc(NC(=O)C)cc1c(c2nc4c(C#N)cnn4c(c2)NC3CC3)c5 -LNH InChI InChI 1.03 InChI=1S/C23H21N7O3/c1-13(31)26-16-4-5-20-17(8-16)18(12-29(20)7-6-22(32)33)19-9-21(27-15-2-3-15)30-23(28-19)14(10-24)11-25-30/h4-5,8-9,11-12,15,27H,2-3,6-7H2,1H3,(H,26,31)(H,32,33) -LNH InChIKey InChI 1.03 FXZDYVDTIVZZCX-UHFFFAOYSA-N -LNH SMILES_CANONICAL CACTVS 3.370 CC(=O)Nc1ccc2n(CCC(O)=O)cc(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1 -LNH SMILES CACTVS 3.370 CC(=O)Nc1ccc2n(CCC(O)=O)cc(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1 -LNH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 CC(=O)Nc1ccc2c(c1)c(cn2CCC(=O)O)c3cc(n4c(n3)c(cn4)C#N)NC5CC5 -LNH SMILES "OpenEye OEToolkits" 1.7.2 CC(=O)Nc1ccc2c(c1)c(cn2CCC(=O)O)c3cc(n4c(n3)c(cn4)C#N)NC5CC5 +LNH SMILES ACDLabs 12.01 "O=C(O)CCn5c1ccc(NC(=O)C)cc1c(c2nc4c(C#N)cnn4c(c2)NC3CC3)c5" +LNH InChI InChI 1.03 "InChI=1S/C23H21N7O3/c1-13(31)26-16-4-5-20-17(8-16)18(12-29(20)7-6-22(32)33)19-9-21(27-15-2-3-15)30-23(28-19)14(10-24)11-25-30/h4-5,8-9,11-12,15,27H,2-3,6-7H2,1H3,(H,26,31)(H,32,33)" +LNH InChIKey InChI 1.03 FXZDYVDTIVZZCX-UHFFFAOYSA-N +LNH SMILES_CANONICAL CACTVS 3.370 "CC(=O)Nc1ccc2n(CCC(O)=O)cc(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1" +LNH SMILES CACTVS 3.370 "CC(=O)Nc1ccc2n(CCC(O)=O)cc(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1" +LNH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(=O)Nc1ccc2c(c1)c(cn2CCC(=O)O)c3cc(n4c(n3)c(cn4)C#N)NC5CC5" +LNH SMILES "OpenEye OEToolkits" 1.7.2 "CC(=O)Nc1ccc2c(c1)c(cn2CCC(=O)O)c3cc(n4c(n3)c(cn4)C#N)NC5CC5" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -LNH acedrg 243 "dictionary generator" -LNH acedrg_database 11 "data source" -LNH rdkit 2017.03.2 "Chemoinformatics tool" -LNH refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LNH acedrg 326 "dictionary generator" +LNH acedrg_database 12 "data source" +LNH rdkit 2023.03.3 "Chemoinformatics tool" +LNH servalcat 0.4.120 'optimization tool' diff --git a/l/LNY.cif b/l/LNY.cif index b4b1eacc5..a0f5efbbb 100644 --- a/l/LNY.cif +++ b/l/LNY.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,100 +7,142 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -LNY LNY "2,2'-(5-(5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl)-1,3-phenylene)diacetic acid" NON-POLYMER 35 23 . -# +LNY LNY "2,2'-(5-(5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl)-1,3-phenylene)diacetic acid" NON-POLYMER 35 23 . + data_comp_LNY -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LNY C1 C CH2 0 19.216 60.683 13.516 -LNY C2 C CR6 0 18.627 61.629 12.497 -LNY C3 C CR16 0 18.148 62.877 12.885 -LNY O1 O O 0 21.496 61.351 13.384 -LNY O2 O OC -1 17.872 67.178 11.522 -LNY O3 O O 0 19.161 66.145 12.967 -LNY C11 C CR15 0 17.176 61.386 6.626 -LNY C12 C CR5 0 18.494 60.953 6.541 -LNY C13 C CSP 0 19.216 60.409 5.440 -LNY C14 C CSP 0 19.737 59.893 4.495 -LNY C15 C CH2 0 20.338 59.190 3.359 -LNY C16 C CR16 0 18.550 61.274 11.151 -LNY O O OC -1 20.533 61.422 15.354 -LNY C C C 0 20.515 61.191 14.132 -LNY C8 C CR6 0 18.011 62.149 10.203 -LNY C7 C CR16 0 17.536 63.392 10.627 -LNY C4 C CR6 0 17.601 63.769 11.967 -LNY C5 C CH2 0 17.088 65.116 12.414 -LNY C6 C C 0 18.120 66.232 12.292 -LNY C9 C CR5 0 17.926 61.770 8.790 -LNY C10 C CR15 0 16.851 61.861 7.930 -LNY S S S2 0 19.258 61.137 8.008 -LNY O4 O OH1 0 21.613 58.680 3.710 -LNY H1 H H 0 19.386 59.820 13.094 -LNY H2 H H 0 18.567 60.540 14.229 -LNY H3 H H 0 18.196 63.125 13.792 -LNY H5 H H 0 16.571 61.367 5.902 -LNY H6 H H 0 20.432 59.813 2.596 -LNY H7 H H 0 19.750 58.442 3.084 -LNY H8 H H 0 18.872 60.428 10.878 -LNY H10 H H 0 17.165 63.992 9.996 -LNY H11 H H 0 16.803 65.055 13.345 -LNY H12 H H 0 16.307 65.353 11.880 -LNY H13 H H 0 16.003 62.193 8.169 -LNY H14 H H 0 21.921 58.234 3.057 +LNY C1 C1 C CH2 0 -3.843 -2.333 0.237 +LNY C2 C2 C CR6 0 -2.903 -1.176 -0.005 +LNY C3 C3 C CR16 0 -3.394 0.090 -0.283 +LNY O1 O1 O O 0 -5.195 -1.954 2.163 +LNY O2 O2 O OC -1 -2.431 4.061 0.890 +LNY O3 O3 O O 0 -4.500 3.298 0.967 +LNY C11 C4 C CR15 0 2.917 -1.549 0.130 +LNY C12 C5 C CR5 0 3.333 -0.250 -0.065 +LNY C13 C6 C CSP 0 4.662 0.267 -0.110 +LNY C14 C7 C CSP 0 5.777 0.698 -0.147 +LNY C15 C8 C CH2 0 7.143 1.222 -0.190 +LNY C16 C9 C CR16 0 -1.537 -1.355 0.055 +LNY O O4 O OC -1 -3.422 -3.245 2.399 +LNY C C10 C C 0 -4.179 -2.525 1.712 +LNY C8 C11 C CR6 0 -0.646 -0.300 -0.166 +LNY C7 C12 C CR16 0 -1.186 0.961 -0.442 +LNY C4 C13 C CR6 0 -2.548 1.166 -0.509 +LNY C5 C14 C CH2 0 -3.108 2.535 -0.811 +LNY C6 C15 C C 0 -3.366 3.361 0.444 +LNY C9 C16 C CR5 0 0.816 -0.521 -0.095 +LNY C10 C17 C CR15 0 1.521 -1.705 0.118 +LNY S S1 S S2 0 1.954 0.767 -0.264 +LNY O4 O5 O OH1 0 7.933 0.498 -1.098 +LNY H1 H1 H H 0 -3.439 -3.155 -0.101 +LNY H2 H2 H H 0 -4.673 -2.186 -0.255 +LNY H3 H3 H H 0 -4.331 0.223 -0.325 +LNY H5 H5 H H 0 3.520 -2.260 0.260 +LNY H6 H6 H H 0 7.123 2.176 -0.459 +LNY H7 H7 H H 0 7.547 1.169 0.713 +LNY H8 H8 H H 0 -1.201 -2.212 0.245 +LNY H10 H10 H H 0 -0.612 1.689 -0.596 +LNY H11 H11 H H 0 -3.948 2.441 -1.301 +LNY H12 H12 H H 0 -2.484 3.023 -1.383 +LNY H13 H13 H H 0 1.102 -2.541 0.237 +LNY H14 H14 H H 0 8.707 0.838 -1.085 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LNY C1 C(C[6a]C[6a]2)(COO)(H)2 +LNY C2 C[6a](C[6a]C[6a]H)2(CCHH){1|C<4>,2|C<3>} +LNY C3 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +LNY O1 O(CCO) +LNY O2 O(CCO) +LNY O3 O(CCO) +LNY C11 C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>} +LNY C12 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<3>,1|H<1>} +LNY C13 C(C[5a]C[5a]S[5a])(CC) +LNY C14 C(CC[5a])(CHHO) +LNY C15 C(CC)(OH)(H)2 +LNY C16 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|S<2>,2|C<3>,2|H<1>} +LNY O O(CCO) +LNY C C(CC[6a]HH)(O)2 +LNY C8 C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{1|H<1>,2|C<4>,3|C<3>} +LNY C7 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|S<2>,2|C<3>,2|H<1>} +LNY C4 C[6a](C[6a]C[6a]H)2(CCHH){1|C<4>,2|C<3>} +LNY C5 C(C[6a]C[6a]2)(COO)(H)2 +LNY C6 C(CC[6a]HH)(O)2 +LNY C9 C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<2>,2|C<3>,3|H<1>} +LNY C10 C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<2>,2|C<3>} +LNY S S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>} +LNY O4 O(CCHH)(H) +LNY H1 H(CC[6a]CH) +LNY H2 H(CC[6a]CH) +LNY H3 H(C[6a]C[6a]2) +LNY H5 H(C[5a]C[5a]2) +LNY H6 H(CCHO) +LNY H7 H(CCHO) +LNY H8 H(C[6a]C[6a]2) +LNY H10 H(C[6a]C[6a]2) +LNY H11 H(CC[6a]CH) +LNY H12 H(CC[6a]CH) +LNY H13 H(C[5a]C[5a]2) +LNY H14 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LNY C15 O4 SINGLE n 1.417 0.0200 1.417 0.0200 -LNY C14 C15 SINGLE n 1.464 0.0100 1.464 0.0100 -LNY C13 C14 TRIPLE n 1.192 0.0100 1.192 0.0100 -LNY C12 C13 SINGLE n 1.425 0.0114 1.425 0.0114 -LNY C11 C12 DOUBLE y 1.385 0.0125 1.385 0.0125 -LNY C11 C10 SINGLE y 1.401 0.0152 1.401 0.0152 -LNY C12 S SINGLE y 1.695 0.0200 1.695 0.0200 -LNY C9 C10 DOUBLE y 1.363 0.0200 1.363 0.0200 -LNY C9 S SINGLE y 1.695 0.0200 1.695 0.0200 -LNY C8 C9 SINGLE n 1.464 0.0100 1.464 0.0100 -LNY C8 C7 DOUBLE y 1.393 0.0100 1.393 0.0100 -LNY C16 C8 SINGLE y 1.393 0.0100 1.393 0.0100 -LNY C7 C4 SINGLE y 1.388 0.0120 1.388 0.0120 -LNY C2 C16 DOUBLE y 1.388 0.0120 1.388 0.0120 -LNY C4 C5 SINGLE n 1.509 0.0100 1.509 0.0100 -LNY C3 C4 DOUBLE y 1.389 0.0100 1.389 0.0100 -LNY C2 C3 SINGLE y 1.389 0.0100 1.389 0.0100 -LNY C1 C2 SINGLE n 1.509 0.0100 1.509 0.0100 -LNY C5 C6 SINGLE n 1.525 0.0126 1.525 0.0126 -LNY O3 C6 DOUBLE n 1.244 0.0200 1.244 0.0200 -LNY O2 C6 SINGLE n 1.244 0.0200 1.244 0.0200 -LNY C1 C SINGLE n 1.525 0.0126 1.525 0.0126 -LNY O1 C DOUBLE n 1.244 0.0200 1.244 0.0200 -LNY O C SINGLE n 1.244 0.0200 1.244 0.0200 -LNY C1 H1 SINGLE n 1.089 0.0100 0.975 0.0113 -LNY C1 H2 SINGLE n 1.089 0.0100 0.975 0.0113 -LNY C3 H3 SINGLE n 1.082 0.0130 0.941 0.0156 -LNY C11 H5 SINGLE n 1.082 0.0130 0.944 0.0130 -LNY C15 H6 SINGLE n 1.089 0.0100 0.990 0.0100 -LNY C15 H7 SINGLE n 1.089 0.0100 0.990 0.0100 -LNY C16 H8 SINGLE n 1.082 0.0130 0.946 0.0200 -LNY C7 H10 SINGLE n 1.082 0.0130 0.946 0.0200 -LNY C5 H11 SINGLE n 1.089 0.0100 0.975 0.0113 -LNY C5 H12 SINGLE n 1.089 0.0100 0.975 0.0113 -LNY C10 H13 SINGLE n 1.082 0.0130 0.942 0.0154 -LNY O4 H14 SINGLE n 0.970 0.0120 0.848 0.0200 +LNY C15 O4 SINGLE n 1.404 0.0200 1.404 0.0200 +LNY C14 C15 SINGLE n 1.464 0.0100 1.464 0.0100 +LNY C13 C14 TRIPLE n 1.196 0.0100 1.196 0.0100 +LNY C12 C13 SINGLE n 1.427 0.0100 1.427 0.0100 +LNY C11 C12 DOUBLE y 1.374 0.0200 1.374 0.0200 +LNY C11 C10 SINGLE y 1.401 0.0100 1.401 0.0100 +LNY C12 S SINGLE y 1.728 0.0100 1.728 0.0100 +LNY C9 C10 DOUBLE y 1.373 0.0200 1.373 0.0200 +LNY C9 S SINGLE y 1.727 0.0100 1.727 0.0100 +LNY C8 C9 SINGLE n 1.469 0.0100 1.469 0.0100 +LNY C8 C7 DOUBLE y 1.394 0.0100 1.394 0.0100 +LNY C16 C8 SINGLE y 1.394 0.0100 1.394 0.0100 +LNY C7 C4 SINGLE y 1.378 0.0100 1.378 0.0100 +LNY C2 C16 DOUBLE y 1.378 0.0100 1.378 0.0100 +LNY C4 C5 SINGLE n 1.508 0.0100 1.508 0.0100 +LNY C3 C4 DOUBLE y 1.389 0.0132 1.389 0.0132 +LNY C2 C3 SINGLE y 1.389 0.0132 1.389 0.0132 +LNY C1 C2 SINGLE n 1.508 0.0100 1.508 0.0100 +LNY C5 C6 SINGLE n 1.525 0.0100 1.525 0.0100 +LNY O3 C6 DOUBLE n 1.250 0.0165 1.250 0.0165 +LNY O2 C6 SINGLE n 1.250 0.0165 1.250 0.0165 +LNY C1 C SINGLE n 1.525 0.0100 1.525 0.0100 +LNY O1 C DOUBLE n 1.250 0.0165 1.250 0.0165 +LNY O C SINGLE n 1.250 0.0165 1.250 0.0165 +LNY C1 H1 SINGLE n 1.092 0.0100 0.976 0.0125 +LNY C1 H2 SINGLE n 1.092 0.0100 0.976 0.0125 +LNY C3 H3 SINGLE n 1.085 0.0150 0.947 0.0147 +LNY C11 H5 SINGLE n 1.085 0.0150 0.941 0.0165 +LNY C15 H6 SINGLE n 1.092 0.0100 0.991 0.0199 +LNY C15 H7 SINGLE n 1.092 0.0100 0.991 0.0199 +LNY C16 H8 SINGLE n 1.085 0.0150 0.941 0.0112 +LNY C7 H10 SINGLE n 1.085 0.0150 0.941 0.0112 +LNY C5 H11 SINGLE n 1.092 0.0100 0.976 0.0125 +LNY C5 H12 SINGLE n 1.092 0.0100 0.976 0.0125 +LNY C10 H13 SINGLE n 1.085 0.0150 0.944 0.0200 +LNY O4 H14 SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -109,64 +150,65 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LNY C2 C1 C 113.444 2.96 -LNY C2 C1 H1 109.081 1.50 -LNY C2 C1 H2 109.081 1.50 -LNY C C1 H1 108.710 1.50 -LNY C C1 H2 108.710 1.50 -LNY H1 C1 H2 107.676 1.52 -LNY C16 C2 C3 118.643 1.50 -LNY C16 C2 C1 120.662 1.50 -LNY C3 C2 C1 120.695 1.50 -LNY C4 C3 C2 121.804 1.50 -LNY C4 C3 H3 119.098 1.50 -LNY C2 C3 H3 119.098 1.50 -LNY C12 C11 C10 107.262 1.50 -LNY C12 C11 H5 127.270 2.63 -LNY C10 C11 H5 125.468 1.50 -LNY C13 C12 C11 130.597 1.50 -LNY C13 C12 S 121.012 3.00 -LNY C11 C12 S 108.391 3.00 -LNY C14 C13 C12 177.524 1.50 -LNY C15 C14 C13 180.000 3.00 -LNY O4 C15 C14 109.984 1.89 -LNY O4 C15 H6 109.175 1.50 -LNY O4 C15 H7 109.175 1.50 -LNY C14 C15 H6 109.370 1.50 -LNY C14 C15 H7 109.370 1.50 -LNY H6 C15 H7 108.291 1.50 -LNY C8 C16 C2 121.010 1.50 -LNY C8 C16 H8 119.684 1.50 -LNY C2 C16 H8 119.307 1.50 -LNY C1 C O1 118.115 1.50 -LNY C1 C O 118.115 1.50 -LNY O1 C O 123.770 1.50 -LNY C9 C8 C7 120.555 1.61 -LNY C9 C8 C16 120.555 1.61 -LNY C7 C8 C16 118.890 1.50 -LNY C8 C7 C4 121.010 1.50 -LNY C8 C7 H10 119.684 1.50 -LNY C4 C7 H10 119.307 1.50 -LNY C7 C4 C5 120.662 1.50 -LNY C7 C4 C3 118.643 1.50 -LNY C5 C4 C3 120.695 1.50 -LNY C4 C5 C6 113.444 2.96 -LNY C4 C5 H11 109.081 1.50 -LNY C4 C5 H12 109.081 1.50 -LNY C6 C5 H11 108.710 1.50 -LNY C6 C5 H12 108.710 1.50 -LNY H11 C5 H12 107.676 1.52 -LNY C5 C6 O3 118.115 1.50 -LNY C5 C6 O2 118.115 1.50 -LNY O3 C6 O2 123.770 1.50 -LNY C10 C9 S 108.391 3.00 -LNY C10 C9 C8 131.062 2.36 -LNY S C9 C8 120.547 3.00 -LNY C11 C10 C9 107.565 1.50 -LNY C11 C10 H13 125.833 1.50 -LNY C9 C10 H13 126.602 1.50 -LNY C12 S C9 108.391 3.00 -LNY C15 O4 H14 109.016 3.00 +LNY C2 C1 C 113.178 3.00 +LNY C2 C1 H1 109.152 1.54 +LNY C2 C1 H2 109.152 1.54 +LNY C C1 H1 108.721 1.50 +LNY C C1 H2 108.721 1.50 +LNY H1 C1 H2 107.852 1.50 +LNY C16 C2 C3 118.660 1.50 +LNY C16 C2 C1 120.662 2.17 +LNY C3 C2 C1 120.678 1.50 +LNY C4 C3 C2 121.813 1.50 +LNY C4 C3 H3 119.093 1.50 +LNY C2 C3 H3 119.093 1.50 +LNY C12 C11 C10 110.862 3.00 +LNY C12 C11 H5 124.455 2.02 +LNY C10 C11 H5 124.683 1.50 +LNY C13 C12 C11 128.849 3.00 +LNY C13 C12 S 121.488 3.00 +LNY C11 C12 S 109.662 1.50 +LNY C14 C13 C12 180.000 3.00 +LNY C15 C14 C13 180.000 3.00 +LNY O4 C15 C14 110.212 3.00 +LNY O4 C15 H6 109.176 1.65 +LNY O4 C15 H7 109.176 1.65 +LNY C14 C15 H6 109.299 1.50 +LNY C14 C15 H7 109.299 1.50 +LNY H6 C15 H7 107.686 1.50 +LNY C8 C16 C2 121.040 1.50 +LNY C8 C16 H8 119.371 1.50 +LNY C2 C16 H8 119.589 1.50 +LNY C1 C O1 118.057 1.88 +LNY C1 C O 118.052 1.88 +LNY O1 C O 123.881 1.50 +LNY C9 C8 C7 120.606 2.14 +LNY C9 C8 C16 120.606 2.14 +LNY C7 C8 C16 118.787 1.50 +LNY C8 C7 C4 121.040 1.50 +LNY C8 C7 H10 119.371 1.50 +LNY C4 C7 H10 119.589 1.50 +LNY C7 C4 C5 120.662 2.17 +LNY C7 C4 C3 118.660 1.50 +LNY C5 C4 C3 120.678 1.50 +LNY C4 C5 C6 113.178 3.00 +LNY C4 C5 H11 109.152 1.54 +LNY C4 C5 H12 109.152 1.54 +LNY C6 C5 H11 108.721 1.50 +LNY C6 C5 H12 108.721 1.50 +LNY H11 C5 H12 107.852 1.50 +LNY C5 C6 O3 118.057 1.88 +LNY C5 C6 O2 118.052 1.88 +LNY O3 C6 O2 123.881 1.50 +LNY C10 C9 S 110.325 1.50 +LNY C10 C9 C8 128.559 1.50 +LNY S C9 C8 121.116 1.50 +LNY C11 C10 C9 112.976 1.50 +LNY C11 C10 H13 123.483 1.50 +LNY C9 C10 H13 123.541 1.92 +LNY C12 S C9 96.174 1.50 +LNY C15 O4 H14 107.298 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -177,79 +219,96 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LNY sp2_sp3_8 C16 C2 C1 C -90.000 10.0 6 -LNY sp2_sp3_20 O1 C C1 C2 120.000 10.0 6 -LNY sp3_sp3_1 C14 C15 O4 H14 180.000 10.0 3 -LNY const_18 C2 C16 C8 C9 180.000 10.0 2 -LNY const_22 C4 C7 C8 C9 180.000 10.0 2 -LNY sp2_sp2_1 C7 C8 C9 C10 180.000 5.0 2 -LNY const_27 C5 C4 C7 C8 180.000 10.0 2 -LNY sp2_sp3_2 C7 C4 C5 C6 -90.000 10.0 6 -LNY sp2_sp3_14 O3 C6 C5 C4 120.000 10.0 6 -LNY const_sp2_sp2_9 C11 C10 C9 S 0.000 5.0 2 -LNY const_sp2_sp2_7 C10 C9 S C12 0.000 5.0 2 -LNY const_14 C8 C16 C2 C1 180.000 10.0 2 -LNY const_39 C1 C2 C3 C4 180.000 10.0 2 -LNY const_30 C2 C3 C4 C5 180.000 10.0 2 -LNY const_33 C9 C10 C11 C12 0.000 10.0 2 -LNY const_sp2_sp2_2 C10 C11 C12 C13 180.000 5.0 2 -LNY const_sp2_sp2_6 C13 C12 S C9 180.000 5.0 2 -LNY other_tor_2 C14 C13 C12 C11 90.000 10.0 1 -LNY other_tor_1 C12 C13 C14 C15 180.000 10.0 1 -LNY sp3_sp3_4 C13 C14 C15 O4 180.000 10.0 3 +LNY sp2_sp3_1 C16 C2 C1 C -90.000 20.0 6 +LNY sp2_sp3_2 O1 C C1 C2 120.000 20.0 6 +LNY sp3_sp3_1 C14 C15 O4 H14 180.000 10.0 3 +LNY const_0 C2 C16 C8 C9 180.000 0.0 1 +LNY const_1 C4 C7 C8 C9 180.000 0.0 1 +LNY sp2_sp2_1 C7 C8 C9 C10 180.000 5.0 2 +LNY const_2 C5 C4 C7 C8 180.000 0.0 1 +LNY sp2_sp3_3 C7 C4 C5 C6 -90.000 20.0 6 +LNY sp2_sp3_4 O3 C6 C5 C4 120.000 20.0 6 +LNY const_3 C11 C10 C9 S 0.000 0.0 1 +LNY const_4 C10 C9 S C12 0.000 0.0 1 +LNY const_5 C8 C16 C2 C1 180.000 0.0 1 +LNY const_6 C1 C2 C3 C4 180.000 0.0 1 +LNY const_7 C2 C3 C4 C5 180.000 0.0 1 +LNY const_8 C9 C10 C11 C12 0.000 0.0 1 +LNY const_9 C10 C11 C12 C13 180.000 0.0 1 +LNY const_10 C13 C12 S C9 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -LNY plan-1 C1 0.020 -LNY plan-1 C16 0.020 -LNY plan-1 C2 0.020 -LNY plan-1 C3 0.020 -LNY plan-1 C4 0.020 -LNY plan-1 C5 0.020 -LNY plan-1 C7 0.020 -LNY plan-1 C8 0.020 -LNY plan-1 C9 0.020 -LNY plan-1 H10 0.020 -LNY plan-1 H3 0.020 -LNY plan-1 H8 0.020 -LNY plan-2 C10 0.020 -LNY plan-2 C11 0.020 -LNY plan-2 C12 0.020 -LNY plan-2 C13 0.020 -LNY plan-2 C8 0.020 -LNY plan-2 C9 0.020 -LNY plan-2 H13 0.020 -LNY plan-2 H5 0.020 -LNY plan-2 S 0.020 -LNY plan-3 C 0.020 -LNY plan-3 C1 0.020 -LNY plan-3 O 0.020 -LNY plan-3 O1 0.020 -LNY plan-4 C5 0.020 -LNY plan-4 C6 0.020 -LNY plan-4 O2 0.020 -LNY plan-4 O3 0.020 +LNY plan-1 C1 0.020 +LNY plan-1 C16 0.020 +LNY plan-1 C2 0.020 +LNY plan-1 C3 0.020 +LNY plan-1 C4 0.020 +LNY plan-1 C5 0.020 +LNY plan-1 C7 0.020 +LNY plan-1 C8 0.020 +LNY plan-1 C9 0.020 +LNY plan-1 H10 0.020 +LNY plan-1 H3 0.020 +LNY plan-1 H8 0.020 +LNY plan-2 C10 0.020 +LNY plan-2 C11 0.020 +LNY plan-2 C12 0.020 +LNY plan-2 C13 0.020 +LNY plan-2 C8 0.020 +LNY plan-2 C9 0.020 +LNY plan-2 H13 0.020 +LNY plan-2 H5 0.020 +LNY plan-2 S 0.020 +LNY plan-3 C 0.020 +LNY plan-3 C1 0.020 +LNY plan-3 O 0.020 +LNY plan-3 O1 0.020 +LNY plan-4 C5 0.020 +LNY plan-4 C6 0.020 +LNY plan-4 O2 0.020 +LNY plan-4 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LNY ring-1 C2 YES +LNY ring-1 C3 YES +LNY ring-1 C16 YES +LNY ring-1 C8 YES +LNY ring-1 C7 YES +LNY ring-1 C4 YES +LNY ring-2 C11 YES +LNY ring-2 C12 YES +LNY ring-2 C9 YES +LNY ring-2 C10 YES +LNY ring-2 S YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -LNY SMILES ACDLabs 12.01 C(C(=O)O)c1cc(cc(c1)c2ccc(s2)C#CCO)CC(O)=O -LNY InChI InChI 1.03 InChI=1S/C17H14O5S/c18-5-1-2-14-3-4-15(23-14)13-7-11(9-16(19)20)6-12(8-13)10-17(21)22/h3-4,6-8,18H,5,9-10H2,(H,19,20)(H,21,22) -LNY InChIKey InChI 1.03 GUHLJLFVRKYNRL-UHFFFAOYSA-N -LNY SMILES_CANONICAL CACTVS 3.385 OCC#Cc1sc(cc1)c2cc(CC(O)=O)cc(CC(O)=O)c2 -LNY SMILES CACTVS 3.385 OCC#Cc1sc(cc1)c2cc(CC(O)=O)cc(CC(O)=O)c2 -LNY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 c1cc(sc1C#CCO)c2cc(cc(c2)CC(=O)O)CC(=O)O -LNY SMILES "OpenEye OEToolkits" 2.0.4 c1cc(sc1C#CCO)c2cc(cc(c2)CC(=O)O)CC(=O)O +LNY SMILES ACDLabs 12.01 "C(C(=O)O)c1cc(cc(c1)c2ccc(s2)C#CCO)CC(O)=O" +LNY InChI InChI 1.03 "InChI=1S/C17H14O5S/c18-5-1-2-14-3-4-15(23-14)13-7-11(9-16(19)20)6-12(8-13)10-17(21)22/h3-4,6-8,18H,5,9-10H2,(H,19,20)(H,21,22)" +LNY InChIKey InChI 1.03 GUHLJLFVRKYNRL-UHFFFAOYSA-N +LNY SMILES_CANONICAL CACTVS 3.385 "OCC#Cc1sc(cc1)c2cc(CC(O)=O)cc(CC(O)=O)c2" +LNY SMILES CACTVS 3.385 "OCC#Cc1sc(cc1)c2cc(CC(O)=O)cc(CC(O)=O)c2" +LNY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(sc1C#CCO)c2cc(cc(c2)CC(=O)O)CC(=O)O" +LNY SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(sc1C#CCO)c2cc(cc(c2)CC(=O)O)CC(=O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -LNY acedrg 243 "dictionary generator" -LNY acedrg_database 11 "data source" -LNY rdkit 2017.03.2 "Chemoinformatics tool" -LNY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LNY acedrg 326 "dictionary generator" +LNY acedrg_database 12 "data source" +LNY rdkit 2023.03.3 "Chemoinformatics tool" +LNY servalcat 0.4.120 'optimization tool' diff --git a/l/LNZ.cif b/l/LNZ.cif index 07814467f..e7bd20b33 100644 --- a/l/LNZ.cif +++ b/l/LNZ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,114 +7,163 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -LNZ LNZ 5-(5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl)-4-methoxy-2-methyl-N-(methylsulfonyl)benzamide NON-POLYMER 42 25 . -# +LNZ LNZ "5-(5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl)-4-methoxy-2-methyl-N-(methylsulfonyl)benzamide" NON-POLYMER 42 25 . + data_comp_LNZ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LNZ C1 C CR16 0 18.011 62.126 10.469 -LNZ C2 C CR6 0 18.096 62.457 11.821 -LNZ C3 C CR6 0 18.394 61.469 12.773 -LNZ C11 C CR5 0 18.122 60.497 8.612 -LNZ C15 C CR5 0 18.717 59.876 6.313 -LNZ C16 C CR15 0 17.352 60.094 6.462 -LNZ C17 C CR15 0 17.011 60.455 7.797 -LNZ C18 C CSP 0 19.471 59.498 5.164 -LNZ C21 C CH3 0 18.751 66.533 13.914 -LNZ C23 C CSP 0 19.991 59.096 4.156 -LNZ C24 C CH2 0 20.568 58.500 2.947 -LNZ C4 C CR16 0 18.602 60.162 12.347 -LNZ C5 C CR6 0 18.517 59.830 10.997 -LNZ C6 C CR6 0 18.221 60.819 10.039 -LNZ C7 C C 0 17.861 63.880 12.226 -LNZ C8 C CH3 0 18.498 61.769 14.247 -LNZ O9 O O2 0 18.722 58.546 10.578 -LNZ C10 C CH3 0 17.727 57.574 10.883 -LNZ O12 O O 0 16.880 64.171 12.873 -LNZ N13 N NH1 0 18.771 64.783 11.839 -LNZ S14 S S2 0 19.504 60.112 7.761 -LNZ S19 S S3 0 18.707 66.383 12.167 -LNZ O20 O O 0 17.440 66.868 11.710 -LNZ O22 O O 0 19.902 66.970 11.643 -LNZ O25 O OH1 0 21.614 57.603 3.283 -LNZ H1 H H 0 17.811 62.791 9.843 -LNZ H2 H H 0 16.728 60.011 5.758 -LNZ H3 H H 0 16.132 60.641 8.081 -LNZ H4 H H 0 19.439 67.168 14.164 -LNZ H5 H H 0 18.948 65.669 14.305 -LNZ H6 H H 0 17.890 66.845 14.231 -LNZ H7 H H 0 20.924 59.216 2.362 -LNZ H8 H H 0 19.863 58.012 2.450 -LNZ H9 H H 0 18.803 59.493 12.985 -LNZ H10 H H 0 18.711 60.959 14.739 -LNZ H11 H H 0 17.652 62.123 14.566 -LNZ H12 H H 0 19.197 62.426 14.396 -LNZ H13 H H 0 16.874 57.856 10.513 -LNZ H14 H H 0 17.648 57.483 11.846 -LNZ H15 H H 0 17.981 56.720 10.497 -LNZ H16 H H 0 19.459 64.509 11.374 -LNZ H17 H H 0 21.902 57.236 2.571 +LNZ C1 C1 C CR16 0 18.106 62.217 10.623 +LNZ C2 C2 C CR6 0 17.957 62.431 11.995 +LNZ C3 C3 C CR6 0 17.952 61.314 12.845 +LNZ C11 C4 C CR5 0 18.322 60.796 8.588 +LNZ C15 C5 C CR5 0 18.870 60.083 6.218 +LNZ C16 C6 C CR15 0 18.209 61.288 6.290 +LNZ C17 C7 C CR15 0 17.930 61.702 7.603 +LNZ C18 C8 C CSP 0 19.313 59.376 5.061 +LNZ C21 C9 C CH3 0 19.310 66.743 13.662 +LNZ C23 C10 C CSP 0 19.675 58.789 4.084 +LNZ C24 C11 C CH2 0 20.112 58.074 2.883 +LNZ C4 C12 C CR16 0 18.043 60.039 12.299 +LNZ C5 C13 C CR6 0 18.170 59.827 10.927 +LNZ C6 C14 C CR6 0 18.222 60.937 10.065 +LNZ C7 C15 C C 0 17.888 63.837 12.561 +LNZ C8 C16 C CH3 0 17.824 61.408 14.357 +LNZ O9 O1 O O 0 18.260 58.600 10.313 +LNZ C10 C17 C CH3 0 18.268 57.358 11.030 +LNZ O12 O2 O O 0 17.147 64.137 13.500 +LNZ N13 N1 N NH1 0 18.606 64.813 11.880 +LNZ S14 S1 S S2 0 19.128 59.479 7.813 +LNZ S19 S2 S S3 0 18.460 66.449 12.153 +LNZ O20 O3 O O 0 17.076 66.775 12.331 +LNZ O22 O4 O O 0 19.189 67.082 11.095 +LNZ O25 O5 O OH1 0 21.235 57.276 3.150 +LNZ H1 H1 H H 0 18.122 62.964 10.047 +LNZ H2 H2 H H 0 17.976 61.786 5.526 +LNZ H3 H3 H H 0 17.469 62.502 7.798 +LNZ H4 H4 H H 0 20.246 66.525 13.551 +LNZ H5 H5 H H 0 18.930 66.189 14.358 +LNZ H6 H6 H H 0 19.221 67.674 13.905 +LNZ H7 H7 H H 0 19.373 57.502 2.552 +LNZ H8 H8 H H 0 20.333 58.727 2.171 +LNZ H9 H9 H H 0 18.022 59.303 12.889 +LNZ H10 H10 H H 0 18.031 60.552 14.771 +LNZ H11 H11 H H 0 16.916 61.664 14.591 +LNZ H12 H12 H H 0 18.443 62.075 14.698 +LNZ H13 H13 H H 0 19.022 57.342 11.643 +LNZ H14 H14 H H 0 18.350 56.625 10.400 +LNZ H15 H15 H H 0 17.440 57.264 11.528 +LNZ H16 H16 H H 0 19.214 64.562 11.305 +LNZ H17 H17 H H 0 21.445 56.887 2.428 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LNZ C1 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|C<4>,1|O<2>,1|S<2>,2|C<3>} +LNZ C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CNO){1|H<1>,2|C<3>} +LNZ C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<3>,1|H<1>,1|O<2>} +LNZ C11 C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<2>,1|O<2>,2|C<3>,2|H<1>} +LNZ C15 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<3>,1|H<1>} +LNZ C16 C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>} +LNZ C17 C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<2>,2|C<3>} +LNZ C18 C(C[5a]C[5a]S[5a])(CC) +LNZ C21 C(SNOO)(H)3 +LNZ C23 C(CC[5a])(CHHO) +LNZ C24 C(CC)(OH)(H)2 +LNZ C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){3|C<3>} +LNZ C5 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(OC){1|C<4>,1|H<1>,1|S<2>,2|C<3>} +LNZ C6 C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|H<1>,4|C<3>} +LNZ C7 C(C[6a]C[6a]2)(NHS)(O) +LNZ C8 C(C[6a]C[6a]2)(H)3 +LNZ O9 O(C[6a]C[6a]2)(CH3) +LNZ C10 C(OC[6a])(H)3 +LNZ O12 O(CC[6a]N) +LNZ N13 N(CC[6a]O)(SCOO)(H) +LNZ S14 S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>} +LNZ S19 S(CH3)(NCH)(O)2 +LNZ O20 O(SCNO) +LNZ O22 O(SCNO) +LNZ O25 O(CCHH)(H) +LNZ H1 H(C[6a]C[6a]2) +LNZ H2 H(C[5a]C[5a]2) +LNZ H3 H(C[5a]C[5a]2) +LNZ H4 H(CHHS) +LNZ H5 H(CHHS) +LNZ H6 H(CHHS) +LNZ H7 H(CCHO) +LNZ H8 H(CCHO) +LNZ H9 H(C[6a]C[6a]2) +LNZ H10 H(CC[6a]HH) +LNZ H11 H(CC[6a]HH) +LNZ H12 H(CC[6a]HH) +LNZ H13 H(CHHO) +LNZ H14 H(CHHO) +LNZ H15 H(CHHO) +LNZ H16 H(NCS) +LNZ H17 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LNZ C24 O25 SINGLE n 1.417 0.0200 1.417 0.0200 -LNZ C23 C24 SINGLE n 1.464 0.0100 1.464 0.0100 -LNZ C18 C23 TRIPLE n 1.192 0.0100 1.192 0.0100 -LNZ C15 C18 SINGLE n 1.425 0.0114 1.425 0.0114 -LNZ C15 C16 DOUBLE y 1.385 0.0125 1.385 0.0125 -LNZ C15 S14 SINGLE y 1.695 0.0200 1.695 0.0200 -LNZ C16 C17 SINGLE y 1.401 0.0152 1.401 0.0152 -LNZ C11 C17 DOUBLE y 1.363 0.0200 1.363 0.0200 -LNZ C11 S14 SINGLE y 1.695 0.0200 1.695 0.0200 -LNZ C11 C6 SINGLE n 1.464 0.0100 1.464 0.0100 -LNZ C1 C6 DOUBLE y 1.388 0.0100 1.388 0.0100 -LNZ C5 C6 SINGLE y 1.404 0.0100 1.404 0.0100 -LNZ C5 O9 SINGLE n 1.365 0.0100 1.365 0.0100 -LNZ O9 C10 SINGLE n 1.424 0.0117 1.424 0.0117 -LNZ C1 C2 SINGLE y 1.390 0.0100 1.390 0.0100 -LNZ C4 C5 DOUBLE y 1.390 0.0100 1.390 0.0100 -LNZ C2 C7 SINGLE n 1.496 0.0100 1.496 0.0100 -LNZ C2 C3 DOUBLE y 1.398 0.0100 1.398 0.0100 -LNZ C3 C4 SINGLE y 1.385 0.0100 1.385 0.0100 -LNZ S19 O20 DOUBLE n 1.431 0.0100 1.431 0.0100 -LNZ C7 N13 SINGLE n 1.335 0.0102 1.335 0.0102 -LNZ N13 S19 SINGLE n 1.630 0.0157 1.630 0.0157 -LNZ C7 O12 DOUBLE n 1.210 0.0100 1.210 0.0100 -LNZ S19 O22 DOUBLE n 1.431 0.0100 1.431 0.0100 -LNZ C3 C8 SINGLE n 1.505 0.0100 1.505 0.0100 -LNZ C21 S19 SINGLE n 1.754 0.0100 1.754 0.0100 -LNZ C1 H1 SINGLE n 1.082 0.0130 0.935 0.0100 -LNZ C16 H2 SINGLE n 1.082 0.0130 0.944 0.0130 -LNZ C17 H3 SINGLE n 1.082 0.0130 0.942 0.0154 -LNZ C21 H4 SINGLE n 1.089 0.0100 0.969 0.0154 -LNZ C21 H5 SINGLE n 1.089 0.0100 0.969 0.0154 -LNZ C21 H6 SINGLE n 1.089 0.0100 0.969 0.0154 -LNZ C24 H7 SINGLE n 1.089 0.0100 0.990 0.0100 -LNZ C24 H8 SINGLE n 1.089 0.0100 0.990 0.0100 -LNZ C4 H9 SINGLE n 1.082 0.0130 0.946 0.0100 -LNZ C8 H10 SINGLE n 1.089 0.0100 0.971 0.0135 -LNZ C8 H11 SINGLE n 1.089 0.0100 0.971 0.0135 -LNZ C8 H12 SINGLE n 1.089 0.0100 0.971 0.0135 -LNZ C10 H13 SINGLE n 1.089 0.0100 0.971 0.0157 -LNZ C10 H14 SINGLE n 1.089 0.0100 0.971 0.0157 -LNZ C10 H15 SINGLE n 1.089 0.0100 0.971 0.0157 -LNZ N13 H16 SINGLE n 1.016 0.0100 0.873 0.0200 -LNZ O25 H17 SINGLE n 0.970 0.0120 0.848 0.0200 +LNZ C24 O25 SINGLE n 1.404 0.0200 1.404 0.0200 +LNZ C23 C24 SINGLE n 1.464 0.0100 1.464 0.0100 +LNZ C18 C23 TRIPLE n 1.196 0.0100 1.196 0.0100 +LNZ C15 C18 SINGLE n 1.427 0.0100 1.427 0.0100 +LNZ C15 C16 DOUBLE y 1.374 0.0200 1.374 0.0200 +LNZ C15 S14 SINGLE y 1.728 0.0100 1.728 0.0100 +LNZ C16 C17 SINGLE y 1.401 0.0100 1.401 0.0100 +LNZ C11 C17 DOUBLE y 1.373 0.0200 1.373 0.0200 +LNZ C11 S14 SINGLE y 1.727 0.0100 1.727 0.0100 +LNZ C11 C6 SINGLE n 1.477 0.0100 1.477 0.0100 +LNZ C1 C6 DOUBLE y 1.398 0.0108 1.398 0.0108 +LNZ C5 C6 SINGLE y 1.400 0.0100 1.400 0.0100 +LNZ C5 O9 SINGLE n 1.365 0.0100 1.365 0.0100 +LNZ O9 C10 SINGLE n 1.424 0.0142 1.424 0.0142 +LNZ C1 C2 SINGLE y 1.393 0.0108 1.393 0.0108 +LNZ C4 C5 DOUBLE y 1.387 0.0100 1.387 0.0100 +LNZ C2 C7 SINGLE n 1.505 0.0100 1.505 0.0100 +LNZ C2 C3 DOUBLE y 1.399 0.0100 1.399 0.0100 +LNZ C3 C4 SINGLE y 1.387 0.0100 1.387 0.0100 +LNZ S19 O20 DOUBLE n 1.432 0.0100 1.432 0.0100 +LNZ C7 N13 SINGLE n 1.381 0.0100 1.381 0.0100 +LNZ N13 S19 SINGLE n 1.662 0.0100 1.662 0.0100 +LNZ C7 O12 DOUBLE n 1.230 0.0143 1.230 0.0143 +LNZ S19 O22 DOUBLE n 1.432 0.0100 1.432 0.0100 +LNZ C3 C8 SINGLE n 1.510 0.0142 1.510 0.0142 +LNZ C21 S19 SINGLE n 1.756 0.0100 1.756 0.0100 +LNZ C1 H1 SINGLE n 1.085 0.0150 0.946 0.0200 +LNZ C16 H2 SINGLE n 1.085 0.0150 0.941 0.0165 +LNZ C17 H3 SINGLE n 1.085 0.0150 0.944 0.0200 +LNZ C21 H4 SINGLE n 1.092 0.0100 0.967 0.0162 +LNZ C21 H5 SINGLE n 1.092 0.0100 0.967 0.0162 +LNZ C21 H6 SINGLE n 1.092 0.0100 0.967 0.0162 +LNZ C24 H7 SINGLE n 1.092 0.0100 0.991 0.0199 +LNZ C24 H8 SINGLE n 1.092 0.0100 0.991 0.0199 +LNZ C4 H9 SINGLE n 1.085 0.0150 0.945 0.0144 +LNZ C8 H10 SINGLE n 1.092 0.0100 0.972 0.0144 +LNZ C8 H11 SINGLE n 1.092 0.0100 0.972 0.0144 +LNZ C8 H12 SINGLE n 1.092 0.0100 0.972 0.0144 +LNZ C10 H13 SINGLE n 1.092 0.0100 0.971 0.0159 +LNZ C10 H14 SINGLE n 1.092 0.0100 0.971 0.0159 +LNZ C10 H15 SINGLE n 1.092 0.0100 0.971 0.0159 +LNZ N13 H16 SINGLE n 1.013 0.0120 0.875 0.0108 +LNZ O25 H17 SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -123,77 +171,78 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LNZ C6 C1 C2 120.609 1.50 -LNZ C6 C1 H1 119.722 1.50 -LNZ C2 C1 H1 119.670 1.50 -LNZ C1 C2 C7 119.659 2.89 -LNZ C1 C2 C3 119.934 1.50 -LNZ C7 C2 C3 120.407 1.82 -LNZ C2 C3 C4 119.187 1.50 -LNZ C2 C3 C8 122.458 1.50 -LNZ C4 C3 C8 118.355 1.50 -LNZ C17 C11 S14 108.391 3.00 -LNZ C17 C11 C6 131.062 2.36 -LNZ S14 C11 C6 120.547 3.00 -LNZ C18 C15 C16 130.597 1.50 -LNZ C18 C15 S14 121.012 3.00 -LNZ C16 C15 S14 108.391 3.00 -LNZ C15 C16 C17 107.262 1.50 -LNZ C15 C16 H2 127.270 2.63 -LNZ C17 C16 H2 125.468 1.50 -LNZ C16 C17 C11 107.565 1.50 -LNZ C16 C17 H3 125.833 1.50 -LNZ C11 C17 H3 126.602 1.50 -LNZ C23 C18 C15 177.524 1.50 -LNZ S19 C21 H4 109.353 1.50 -LNZ S19 C21 H5 109.353 1.50 -LNZ S19 C21 H6 109.353 1.50 -LNZ H4 C21 H5 109.614 1.50 -LNZ H4 C21 H6 109.614 1.50 -LNZ H5 C21 H6 109.614 1.50 -LNZ C24 C23 C18 180.000 3.00 -LNZ O25 C24 C23 109.984 1.89 -LNZ O25 C24 H7 109.175 1.50 -LNZ O25 C24 H8 109.175 1.50 -LNZ C23 C24 H7 109.370 1.50 -LNZ C23 C24 H8 109.370 1.50 -LNZ H7 C24 H8 108.291 1.50 -LNZ C5 C4 C3 120.541 1.50 -LNZ C5 C4 H9 120.143 1.50 -LNZ C3 C4 H9 119.316 1.50 -LNZ C6 C5 O9 117.444 1.92 -LNZ C6 C5 C4 120.536 1.50 -LNZ O9 C5 C4 122.020 3.00 -LNZ C11 C6 C1 120.178 1.61 -LNZ C11 C6 C5 120.628 1.80 -LNZ C1 C6 C5 119.194 1.50 -LNZ C2 C7 N13 116.974 2.27 -LNZ C2 C7 O12 120.615 1.50 -LNZ N13 C7 O12 122.412 1.50 -LNZ C3 C8 H10 109.545 1.50 -LNZ C3 C8 H11 109.545 1.50 -LNZ C3 C8 H12 109.545 1.50 -LNZ H10 C8 H11 109.348 1.50 -LNZ H10 C8 H12 109.348 1.50 -LNZ H11 C8 H12 109.348 1.50 -LNZ C5 O9 C10 117.877 1.50 -LNZ O9 C10 H13 109.428 1.50 -LNZ O9 C10 H14 109.428 1.50 -LNZ O9 C10 H15 109.428 1.50 -LNZ H13 C10 H14 109.509 1.50 -LNZ H13 C10 H15 109.509 1.50 -LNZ H14 C10 H15 109.509 1.50 -LNZ C7 N13 S19 122.854 2.63 -LNZ C7 N13 H16 118.981 2.17 -LNZ S19 N13 H16 118.166 2.40 -LNZ C15 S14 C11 108.391 3.00 -LNZ O20 S19 N13 107.140 1.97 -LNZ O20 S19 O22 118.941 1.50 -LNZ O20 S19 C21 107.962 1.50 -LNZ N13 S19 O22 107.140 1.97 -LNZ N13 S19 C21 106.086 1.77 -LNZ O22 S19 C21 107.962 1.50 -LNZ C24 O25 H17 109.016 3.00 +LNZ C6 C1 C2 121.401 1.50 +LNZ C6 C1 H1 119.307 1.50 +LNZ C2 C1 H1 119.291 1.50 +LNZ C1 C2 C7 119.939 3.00 +LNZ C1 C2 C3 119.831 1.50 +LNZ C7 C2 C3 120.230 1.50 +LNZ C2 C3 C4 119.132 1.50 +LNZ C2 C3 C8 122.458 1.50 +LNZ C4 C3 C8 118.410 1.96 +LNZ C17 C11 S14 110.325 1.50 +LNZ C17 C11 C6 128.634 1.50 +LNZ S14 C11 C6 121.041 2.16 +LNZ C18 C15 C16 128.849 3.00 +LNZ C18 C15 S14 121.488 3.00 +LNZ C16 C15 S14 109.662 1.50 +LNZ C15 C16 C17 110.862 3.00 +LNZ C15 C16 H2 124.455 2.02 +LNZ C17 C16 H2 124.683 1.50 +LNZ C16 C17 C11 112.976 1.50 +LNZ C16 C17 H3 123.483 1.50 +LNZ C11 C17 H3 123.541 1.92 +LNZ C23 C18 C15 180.000 3.00 +LNZ S19 C21 H4 109.493 1.50 +LNZ S19 C21 H5 109.493 1.50 +LNZ S19 C21 H6 109.493 1.50 +LNZ H4 C21 H5 109.622 1.50 +LNZ H4 C21 H6 109.622 1.50 +LNZ H5 C21 H6 109.622 1.50 +LNZ C24 C23 C18 180.000 3.00 +LNZ O25 C24 C23 110.212 3.00 +LNZ O25 C24 H7 109.176 1.65 +LNZ O25 C24 H8 109.176 1.65 +LNZ C23 C24 H7 109.299 1.50 +LNZ C23 C24 H8 109.299 1.50 +LNZ H7 C24 H8 107.686 1.50 +LNZ C5 C4 C3 120.419 1.50 +LNZ C5 C4 H9 120.192 1.50 +LNZ C3 C4 H9 119.390 1.50 +LNZ C6 C5 O9 117.302 1.50 +LNZ C6 C5 C4 120.405 1.50 +LNZ O9 C5 C4 122.294 3.00 +LNZ C11 C6 C1 120.180 1.50 +LNZ C11 C6 C5 121.007 1.50 +LNZ C1 C6 C5 118.813 1.50 +LNZ C2 C7 N13 114.435 1.50 +LNZ C2 C7 O12 123.367 1.50 +LNZ N13 C7 O12 122.198 1.50 +LNZ C3 C8 H10 109.560 1.50 +LNZ C3 C8 H11 109.560 1.50 +LNZ C3 C8 H12 109.560 1.50 +LNZ H10 C8 H11 109.334 1.91 +LNZ H10 C8 H12 109.334 1.91 +LNZ H11 C8 H12 109.334 1.91 +LNZ C5 O9 C10 117.888 1.50 +LNZ O9 C10 H13 109.437 1.50 +LNZ O9 C10 H14 109.437 1.50 +LNZ O9 C10 H15 109.437 1.50 +LNZ H13 C10 H14 109.501 1.55 +LNZ H13 C10 H15 109.501 1.55 +LNZ H14 C10 H15 109.501 1.55 +LNZ C7 N13 S19 123.352 1.50 +LNZ C7 N13 H16 118.523 1.50 +LNZ S19 N13 H16 118.125 1.50 +LNZ C15 S14 C11 96.174 1.50 +LNZ O20 S19 N13 106.275 3.00 +LNZ O20 S19 O22 119.111 1.50 +LNZ O20 S19 C21 108.311 1.50 +LNZ N13 S19 O22 106.275 3.00 +LNZ N13 S19 C21 104.881 1.50 +LNZ O22 S19 C21 108.311 1.50 +LNZ C24 O25 H17 107.298 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -204,29 +253,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LNZ const_38 C6 C1 C2 C7 180.000 10.0 2 -LNZ const_16 C2 C1 C6 C11 180.000 10.0 2 -LNZ sp3_sp3_1 C23 C24 O25 H17 180.000 10.0 3 -LNZ const_24 C3 C4 C5 O9 180.000 10.0 2 -LNZ const_22 O9 C5 C6 C11 0.000 10.0 2 -LNZ sp2_sp2_5 C6 C5 O9 C10 180.000 5.0 2 -LNZ sp2_sp2_13 O12 C7 N13 S19 0.000 5.0 2 -LNZ sp3_sp3_8 H13 C10 O9 C5 -60.000 10.0 3 -LNZ sp2_sp3_2 C7 N13 S19 O20 120.000 10.0 6 -LNZ sp2_sp2_7 C1 C2 C7 N13 180.000 5.0 2 -LNZ const_34 C7 C2 C3 C8 0.000 10.0 2 -LNZ const_29 C8 C3 C4 C5 180.000 10.0 2 -LNZ sp2_sp3_7 C2 C3 C8 H10 150.000 10.0 6 -LNZ sp2_sp2_1 C17 C11 C6 C1 180.000 5.0 2 -LNZ const_35 C17 C11 S14 C15 0.000 10.0 2 -LNZ const_sp2_sp2_1 S14 C11 C17 C16 0.000 5.0 2 -LNZ const_14 C18 C15 S14 C11 180.000 10.0 2 -LNZ const_11 C18 C15 C16 C17 180.000 10.0 2 -LNZ other_tor_2 C23 C18 C15 C16 90.000 10.0 1 -LNZ const_sp2_sp2_5 C15 C16 C17 C11 0.000 5.0 2 -LNZ other_tor_1 C15 C18 C23 C24 180.000 10.0 1 -LNZ sp3_sp3_11 H4 C21 S19 O20 180.000 10.0 3 -LNZ sp3_sp3_4 C18 C23 C24 O25 180.000 10.0 3 +LNZ const_0 C6 C1 C2 C7 180.000 0.0 1 +LNZ const_1 C2 C1 C6 C11 180.000 0.0 1 +LNZ sp3_sp3_1 C23 C24 O25 H17 180.000 10.0 3 +LNZ const_2 C3 C4 C5 O9 180.000 0.0 1 +LNZ const_3 O9 C5 C6 C11 0.000 0.0 1 +LNZ sp2_sp2_1 C6 C5 O9 C10 180.000 5.0 2 +LNZ sp2_sp2_2 O12 C7 N13 S19 0.000 5.0 2 +LNZ sp2_sp3_1 H13 C10 O9 C5 -60.000 20.0 3 +LNZ sp2_sp3_2 C7 N13 S19 O20 120.000 20.0 6 +LNZ sp2_sp2_3 C1 C2 C7 N13 180.000 5.0 2 +LNZ const_4 C7 C2 C3 C8 0.000 0.0 1 +LNZ const_5 C8 C3 C4 C5 180.000 0.0 1 +LNZ sp2_sp3_3 C2 C3 C8 H10 150.000 20.0 6 +LNZ sp2_sp2_4 C17 C11 C6 C1 180.000 5.0 2 +LNZ const_6 C17 C11 S14 C15 0.000 0.0 1 +LNZ const_7 S14 C11 C17 C16 0.000 0.0 1 +LNZ const_8 C18 C15 S14 C11 180.000 0.0 1 +LNZ const_9 C18 C15 C16 C17 180.000 0.0 1 +LNZ const_10 C15 C16 C17 C11 0.000 0.0 1 +LNZ sp3_sp3_2 H4 C21 S19 O20 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -235,60 +282,80 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -LNZ chir_1 S19 O20 O22 N13 both +LNZ chir_1 S19 O20 O22 N13 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -LNZ plan-1 C1 0.020 -LNZ plan-1 C11 0.020 -LNZ plan-1 C2 0.020 -LNZ plan-1 C3 0.020 -LNZ plan-1 C4 0.020 -LNZ plan-1 C5 0.020 -LNZ plan-1 C6 0.020 -LNZ plan-1 C7 0.020 -LNZ plan-1 C8 0.020 -LNZ plan-1 H1 0.020 -LNZ plan-1 H9 0.020 -LNZ plan-1 O9 0.020 -LNZ plan-2 C11 0.020 -LNZ plan-2 C15 0.020 -LNZ plan-2 C16 0.020 -LNZ plan-2 C17 0.020 -LNZ plan-2 C18 0.020 -LNZ plan-2 C6 0.020 -LNZ plan-2 H2 0.020 -LNZ plan-2 H3 0.020 -LNZ plan-2 S14 0.020 -LNZ plan-3 C2 0.020 -LNZ plan-3 C7 0.020 -LNZ plan-3 N13 0.020 -LNZ plan-3 O12 0.020 -LNZ plan-4 C7 0.020 -LNZ plan-4 H16 0.020 -LNZ plan-4 N13 0.020 -LNZ plan-4 S19 0.020 +LNZ plan-1 C1 0.020 +LNZ plan-1 C11 0.020 +LNZ plan-1 C2 0.020 +LNZ plan-1 C3 0.020 +LNZ plan-1 C4 0.020 +LNZ plan-1 C5 0.020 +LNZ plan-1 C6 0.020 +LNZ plan-1 C7 0.020 +LNZ plan-1 C8 0.020 +LNZ plan-1 H1 0.020 +LNZ plan-1 H9 0.020 +LNZ plan-1 O9 0.020 +LNZ plan-2 C11 0.020 +LNZ plan-2 C15 0.020 +LNZ plan-2 C16 0.020 +LNZ plan-2 C17 0.020 +LNZ plan-2 C18 0.020 +LNZ plan-2 C6 0.020 +LNZ plan-2 H2 0.020 +LNZ plan-2 H3 0.020 +LNZ plan-2 S14 0.020 +LNZ plan-3 C2 0.020 +LNZ plan-3 C7 0.020 +LNZ plan-3 N13 0.020 +LNZ plan-3 O12 0.020 +LNZ plan-4 C7 0.020 +LNZ plan-4 H16 0.020 +LNZ plan-4 N13 0.020 +LNZ plan-4 S19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LNZ ring-1 C1 YES +LNZ ring-1 C2 YES +LNZ ring-1 C3 YES +LNZ ring-1 C4 YES +LNZ ring-1 C5 YES +LNZ ring-1 C6 YES +LNZ ring-2 C11 YES +LNZ ring-2 C15 YES +LNZ ring-2 C16 YES +LNZ ring-2 C17 YES +LNZ ring-2 S14 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -LNZ SMILES ACDLabs 12.01 c1c(C(=O)NS(C)(=O)=O)c(C)cc(c1c2ccc(s2)C#CCO)OC -LNZ InChI InChI 1.03 InChI=1S/C17H17NO5S2/c1-11-9-15(23-2)14(10-13(11)17(20)18-25(3,21)22)16-7-6-12(24-16)5-4-8-19/h6-7,9-10,19H,8H2,1-3H3,(H,18,20) -LNZ InChIKey InChI 1.03 BQEHLOAHCIMXML-UHFFFAOYSA-N -LNZ SMILES_CANONICAL CACTVS 3.385 COc1cc(C)c(cc1c2sc(cc2)C#CCO)C(=O)N[S](C)(=O)=O -LNZ SMILES CACTVS 3.385 COc1cc(C)c(cc1c2sc(cc2)C#CCO)C(=O)N[S](C)(=O)=O -LNZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 Cc1cc(c(cc1C(=O)NS(=O)(=O)C)c2ccc(s2)C#CCO)OC -LNZ SMILES "OpenEye OEToolkits" 2.0.4 Cc1cc(c(cc1C(=O)NS(=O)(=O)C)c2ccc(s2)C#CCO)OC +LNZ SMILES ACDLabs 12.01 "c1c(C(=O)NS(C)(=O)=O)c(C)cc(c1c2ccc(s2)C#CCO)OC" +LNZ InChI InChI 1.03 "InChI=1S/C17H17NO5S2/c1-11-9-15(23-2)14(10-13(11)17(20)18-25(3,21)22)16-7-6-12(24-16)5-4-8-19/h6-7,9-10,19H,8H2,1-3H3,(H,18,20)" +LNZ InChIKey InChI 1.03 BQEHLOAHCIMXML-UHFFFAOYSA-N +LNZ SMILES_CANONICAL CACTVS 3.385 "COc1cc(C)c(cc1c2sc(cc2)C#CCO)C(=O)N[S](C)(=O)=O" +LNZ SMILES CACTVS 3.385 "COc1cc(C)c(cc1c2sc(cc2)C#CCO)C(=O)N[S](C)(=O)=O" +LNZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1cc(c(cc1C(=O)NS(=O)(=O)C)c2ccc(s2)C#CCO)OC" +LNZ SMILES "OpenEye OEToolkits" 2.0.4 "Cc1cc(c(cc1C(=O)NS(=O)(=O)C)c2ccc(s2)C#CCO)OC" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -LNZ acedrg 243 "dictionary generator" -LNZ acedrg_database 11 "data source" -LNZ rdkit 2017.03.2 "Chemoinformatics tool" -LNZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LNZ acedrg 326 "dictionary generator" +LNZ acedrg_database 12 "data source" +LNZ rdkit 2023.03.3 "Chemoinformatics tool" +LNZ servalcat 0.4.120 'optimization tool' diff --git a/l/LPG.cif b/l/LPG.cif index 3c550668a..12c24729c 100644 --- a/l/LPG.cif +++ b/l/LPG.cif @@ -7,52 +7,70 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -LPG LPG L-PROPARGYLGLYCINE peptide 12 7 . +LPG LPG "(2S)-2-aminobut-3-ynoic acid" peptide 12 7 . data_comp_LPG loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LPG CB C CSP 0 2.313 -0.312 0.505 -LPG C C C 0 0.397 -1.790 0.920 -LPG O O O 0 0.564 -2.189 2.034 -LPG OXT O OC -1 -0.090 -2.413 0.023 -LPG N N NT3 1 0.348 0.595 1.654 -LPG CA C CH1 0 0.846 -0.355 0.615 -LPG CG C CSP 0 3.489 -0.301 0.440 -LPG H H H 0 -0.364 0.242 2.095 -LPG H2 H H 0 0.090 1.365 1.250 -LPG H3 H H 0 1.004 0.780 2.254 -LPG HCA H H 0 0.454 -0.094 -0.253 -LPG HCG H H 0 4.435 -0.253 0.360 +LPG CB CB C CSP 0 -1.481 0.367 0.147 +LPG C C C C 0 0.977 0.198 0.043 +LPG O O O O 0 1.220 -0.140 1.223 +LPG OXT OXT O OC -1 1.730 0.882 -0.687 +LPG N N N NT3 1 -0.453 -1.749 -0.513 +LPG CA CA C CH1 0 -0.355 -0.265 -0.559 +LPG CG CG C CSP 0 -2.380 0.871 0.710 +LPG H H H H 0 0.240 -2.114 -0.970 +LPG H2 H2 H H 0 -1.234 -2.010 -0.890 +LPG H3 H3 H H 0 -0.427 -2.026 0.349 +LPG HCA HCA H H 0 -0.394 0.027 -1.503 +LPG HCG HCG H H 0 -3.110 1.280 1.167 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LPG CB C(CCHN)(CH) +LPG C C(CCHN)(O)2 +LPG O O(CCO) +LPG OXT O(CCO) +LPG N N(CCCH)(H)3 +LPG CA C(NH3)(COO)(CC)(H) +LPG CG C(CC)(H) +LPG H H(NCHH) +LPG H2 H(NCHH) +LPG H3 H(NCHH) +LPG HCA H(CCCN) +LPG HCG H(CC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LPG CB CA SINGLE n 1.470 0.0142 1.470 0.0142 -LPG CB CG TRIPLE n 1.177 0.0118 1.177 0.0118 -LPG C O DOUBLE n 1.195 0.0200 1.195 0.0200 -LPG C OXT SINGLE n 1.195 0.0200 1.195 0.0200 -LPG C CA SINGLE n 1.533 0.0100 1.533 0.0100 -LPG N CA SINGLE n 1.487 0.0147 1.487 0.0147 -LPG N H SINGLE n 1.036 0.0160 0.907 0.0200 -LPG N H2 SINGLE n 1.036 0.0160 0.907 0.0200 -LPG N H3 SINGLE n 1.036 0.0160 0.907 0.0200 -LPG CA HCA SINGLE n 1.089 0.0100 0.987 0.0180 -LPG CG HCG SINGLE n 1.048 0.0100 0.950 0.0200 +LPG CB CA SINGLE n 1.471 0.0111 1.471 0.0111 +LPG CB CG TRIPLE n 1.175 0.0132 1.175 0.0132 +LPG C O DOUBLE n 1.251 0.0183 1.251 0.0183 +LPG C OXT SINGLE n 1.251 0.0183 1.251 0.0183 +LPG C CA SINGLE n 1.531 0.0149 1.531 0.0149 +LPG N CA SINGLE n 1.487 0.0184 1.487 0.0184 +LPG N H SINGLE n 1.018 0.0520 0.906 0.0200 +LPG N H2 SINGLE n 1.018 0.0520 0.906 0.0200 +LPG N H3 SINGLE n 1.018 0.0520 0.906 0.0200 +LPG CA HCA SINGLE n 1.092 0.0100 0.989 0.0124 +LPG CG HCG SINGLE n 1.044 0.0220 0.953 0.0200 loop_ _chem_comp_angle.comp_id @@ -62,22 +80,22 @@ _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd LPG CA CB CG 180.000 3.00 -LPG O C OXT 125.674 1.50 -LPG O C CA 117.163 1.51 -LPG OXT C CA 117.163 1.51 -LPG CA N H 109.014 2.44 -LPG CA N H2 109.014 2.44 -LPG CA N H3 109.014 2.44 -LPG H N H2 109.028 2.41 -LPG H N H3 109.028 2.41 -LPG H2 N H3 109.028 2.41 -LPG CB CA C 110.671 2.26 -LPG CB CA N 111.242 2.32 -LPG CB CA HCA 109.370 1.50 -LPG C CA N 109.935 2.65 -LPG C CA HCA 108.312 1.50 -LPG N CA HCA 108.765 1.50 -LPG CB CG HCG 179.421 1.53 +LPG O C OXT 125.625 1.50 +LPG O C CA 117.187 2.85 +LPG OXT C CA 117.187 2.85 +LPG CA N H 108.962 3.00 +LPG CA N H2 108.962 3.00 +LPG CA N H3 108.962 3.00 +LPG H N H2 109.032 3.00 +LPG H N H3 109.032 3.00 +LPG H2 N H3 109.032 3.00 +LPG CB CA C 110.320 3.00 +LPG CB CA N 111.449 3.00 +LPG CB CA HCA 107.589 1.50 +LPG C CA N 109.752 3.00 +LPG C CA HCA 108.269 3.00 +LPG N CA HCA 108.728 1.50 +LPG CB CG HCG 180.000 3.00 loop_ _chem_comp_tor.comp_id @@ -89,9 +107,8 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LPG other_tor_1 CA CB CG HCG 180.000 10.0 1 -LPG sp2_sp3_1 O C CA CB 0.000 10.0 6 -LPG sp3_sp3_1 CB CA N H 180.000 10.0 3 +LPG sp2_sp3_1 O C CA CB 0.000 20.0 6 +LPG sp3_sp3_1 CB CA N H 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -119,20 +136,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -LPG SMILES ACDLabs 10.04 O=C(O)C(C#C)N -LPG SMILES_CANONICAL CACTVS 3.341 N[C@@H](C#C)C(O)=O -LPG SMILES CACTVS 3.341 N[CH](C#C)C(O)=O -LPG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C#C[C@@H](C(=O)O)N -LPG SMILES "OpenEye OEToolkits" 1.5.0 C#CC(C(=O)O)N -LPG InChI InChI 1.03 InChI=1S/C4H5NO2/c1-2-3(5)4(6)7/h1,3H,5H2,(H,6,7)/t3-/m0/s1 +LPG SMILES ACDLabs 12.01 "C#CC(N)C(=O)O" +LPG InChI InChI 1.03 "InChI=1S/C4H5NO2/c1-2-3(5)4(6)7/h1,3H,5H2,(H,6,7)/t3-/m0/s1" LPG InChIKey InChI 1.03 DSUAJFIEKRKPEE-VKHMYHEASA-N +LPG SMILES_CANONICAL CACTVS 3.385 "N[C@@H](C#C)C(O)=O" +LPG SMILES CACTVS 3.385 "N[CH](C#C)C(O)=O" +LPG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C#C[C@@H](C(=O)O)N" +LPG SMILES "OpenEye OEToolkits" 2.0.7 "C#CC(C(=O)O)N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -LPG acedrg 243 "dictionary generator" -LPG acedrg_database 11 "data source" -LPG rdkit 2017.03.2 "Chemoinformatics tool" -LPG refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LPG acedrg 326 "dictionary generator" +LPG acedrg_database 12 "data source" +LPG rdkit 2023.03.3 "Chemoinformatics tool" +LPG servalcat 0.4.120 'optimization tool' diff --git a/l/LPH.cif b/l/LPH.cif index 6a19bfa12..671741a9f 100644 --- a/l/LPH.cif +++ b/l/LPH.cif @@ -20,46 +20,66 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LPH CD CD C CSP 0 -4.297 -0.505 27.146 -LPH CG CG C CSP 0 -5.242 0.185 27.308 -LPH CB CB C CH2 0 -6.384 1.088 27.501 -LPH CA CA C CH1 0 -7.497 0.813 26.498 -LPH N N N NT3 1 -7.138 1.335 25.150 -LPH C C C C 0 -8.823 1.438 26.949 -LPH OXT OXT O OC -1 -9.654 0.679 27.487 -LPH O O O O 0 -8.976 2.660 26.750 -LPH H1 H1 H H 0 -3.534 -1.046 26.967 -LPH H4 H2 H H 0 -6.079 2.020 27.403 -LPH H3 H3 H H 0 -6.732 0.976 28.417 -LPH HA H4 H H 0 -7.615 -0.165 26.431 -LPH H H5 H H 0 -6.402 0.904 24.831 -LPH H2 H6 H H 0 -6.961 2.227 25.198 -LPH H7 H7 H H 0 -7.827 1.202 24.568 +LPH CD CD C CSP 0 2.991 -0.633 0.404 +LPH CG CG C CSP 0 1.944 -0.434 -0.099 +LPH CB CB C CH2 0 0.642 -0.186 -0.725 +LPH CA CA C CH1 0 -0.508 -0.182 0.302 +LPH N N N NT3 1 -1.835 -0.325 -0.363 +LPH C C C C 0 -0.499 1.093 1.158 +LPH OXT OXT O OC -1 -0.078 0.987 2.332 +LPH O O O O 0 -0.912 2.151 0.626 +LPH H1 H1 H H 0 3.837 -0.794 0.811 +LPH H4 H4 H H 0 0.665 0.678 -1.195 +LPH H3 H3 H H 0 0.471 -0.876 -1.406 +LPH HA HA H H 0 -0.380 -0.962 0.900 +LPH H H H H 0 -1.871 -1.078 -0.860 +LPH H2 H2 H H 0 -2.007 0.385 -0.892 +LPH H5 H5 H H 0 -2.481 -0.373 0.265 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LPH CD C(CC)(H) +LPH CG C(CCHH)(CH) +LPH CB C(CCHN)(CC)(H)2 +LPH CA C(CCHH)(NH3)(COO)(H) +LPH N N(CCCH)(H)3 +LPH C C(CCHN)(O)2 +LPH OXT O(CCO) +LPH O O(CCO) +LPH H1 H(CC) +LPH H4 H(CCCH) +LPH H3 H(CCCH) +LPH HA H(CCCN) +LPH H H(NCHH) +LPH H2 H(NCHH) +LPH H5 H(NCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd LPH CA N SINGLE n 1.488 0.0100 1.488 0.0100 -LPH C O DOUBLE n 1.247 0.0187 1.247 0.0187 -LPH CA C SINGLE n 1.533 0.0100 1.533 0.0100 -LPH CB CA SINGLE n 1.520 0.0145 1.520 0.0145 -LPH C OXT SINGLE n 1.247 0.0187 1.247 0.0187 -LPH CD CG TRIPLE n 1.180 0.0167 1.180 0.0167 -LPH CG CB SINGLE n 1.467 0.0186 1.467 0.0186 -LPH CD H1 SINGLE n 1.048 0.0100 0.950 0.0200 -LPH CB H4 SINGLE n 1.089 0.0100 0.986 0.0178 -LPH CB H3 SINGLE n 1.089 0.0100 0.986 0.0178 -LPH CA HA SINGLE n 1.089 0.0100 0.986 0.0200 -LPH N H SINGLE n 1.036 0.0160 0.911 0.0200 -LPH N H2 SINGLE n 1.036 0.0160 0.911 0.0200 -LPH N H7 SINGLE n 1.036 0.0160 0.911 0.0200 +LPH C O DOUBLE n 1.251 0.0183 1.251 0.0183 +LPH CA C SINGLE n 1.533 0.0111 1.533 0.0111 +LPH CB CA SINGLE n 1.539 0.0100 1.539 0.0100 +LPH C OXT SINGLE n 1.251 0.0183 1.251 0.0183 +LPH CD CG TRIPLE n 1.178 0.0132 1.178 0.0132 +LPH CG CB SINGLE n 1.466 0.0100 1.466 0.0100 +LPH CD H1 SINGLE n 1.044 0.0220 0.953 0.0200 +LPH CB H4 SINGLE n 1.092 0.0100 0.984 0.0200 +LPH CB H3 SINGLE n 1.092 0.0100 0.984 0.0200 +LPH CA HA SINGLE n 1.092 0.0100 0.990 0.0200 +LPH N H SINGLE n 1.018 0.0520 0.902 0.0102 +LPH N H2 SINGLE n 1.018 0.0520 0.902 0.0102 +LPH N H5 SINGLE n 1.018 0.0520 0.902 0.0102 loop_ _chem_comp_angle.comp_id @@ -68,29 +88,29 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LPH CG CD H1 179.884 1.50 -LPH CD CG CB 177.449 1.50 -LPH CA CB CG 110.326 2.62 -LPH CA CB H4 109.297 1.50 -LPH CA CB H3 109.297 1.50 -LPH CG CB H4 109.115 1.50 -LPH CG CB H3 109.115 1.50 -LPH H4 CB H3 107.947 1.50 -LPH N CA C 109.241 1.50 -LPH N CA CB 110.632 1.50 -LPH N CA HA 108.487 1.50 -LPH C CA CB 111.425 1.50 -LPH C CA HA 108.824 1.50 -LPH CB CA HA 108.078 1.50 -LPH CA N H 110.062 1.93 -LPH CA N H2 110.062 1.93 -LPH CA N H7 110.062 1.93 -LPH H N H2 109.028 2.41 -LPH H N H7 109.028 2.41 -LPH H2 N H7 109.028 2.41 -LPH O C CA 117.124 1.50 -LPH O C OXT 125.752 1.50 -LPH CA C OXT 117.124 1.50 +LPH CG CD H1 180.000 3.00 +LPH CD CG CB 180.000 3.00 +LPH CA CB CG 111.981 1.50 +LPH CA CB H4 109.317 1.50 +LPH CA CB H3 109.317 1.50 +LPH CG CB H4 109.031 2.15 +LPH CG CB H3 109.031 2.15 +LPH H4 CB H3 106.255 3.00 +LPH N CA C 109.258 1.50 +LPH N CA CB 110.738 1.50 +LPH N CA HA 108.387 1.58 +LPH C CA CB 111.864 2.07 +LPH C CA HA 108.774 1.79 +LPH CB CA HA 107.978 1.53 +LPH CA N H 109.990 3.00 +LPH CA N H2 109.990 3.00 +LPH CA N H5 109.990 3.00 +LPH H N H2 109.032 3.00 +LPH H N H5 109.032 3.00 +LPH H2 N H5 109.032 3.00 +LPH O C CA 117.148 1.60 +LPH O C OXT 125.704 1.50 +LPH CA C OXT 117.148 1.60 loop_ _chem_comp_tor.comp_id @@ -102,11 +122,10 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LPH other_tor_1 H1 CD CG CB 180.000 10.0 1 -LPH sp3_sp3_19 CD CG CB CA 180.000 10.0 3 -LPH sp3_sp3_10 N CA CB CG 180.000 10.0 3 -LPH sp3_sp3_1 C CA N H 180.000 10.0 3 -LPH sp2_sp3_1 O C CA N 0.000 10.0 6 +LPH chi1 N CA CB CG -60.000 10.0 3 +LPH chi2 CA CB CG CD 180.000 20.0 3 +LPH sp3_sp3_1 C CA N H 180.000 10.0 3 +LPH sp2_sp3_1 O C CA N 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -134,27 +153,27 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -LPH SMILES ACDLabs 12.01 O=C(O)C(N)CC#C -LPH InChI InChI 1.03 InChI=1S/C5H7NO2/c1-2-3-4(6)5(7)8/h1,4H,3,6H2,(H,7,8)/t4-/m0/s1 +LPH SMILES ACDLabs 12.01 "O=C(O)C(N)CC#C" +LPH InChI InChI 1.03 "InChI=1S/C5H7NO2/c1-2-3-4(6)5(7)8/h1,4H,3,6H2,(H,7,8)/t4-/m0/s1" LPH InChIKey InChI 1.03 DGYHPLMPMRKMPD-BYPYZUCNSA-N -LPH SMILES_CANONICAL CACTVS 3.385 N[C@@H](CC#C)C(O)=O -LPH SMILES CACTVS 3.385 N[CH](CC#C)C(O)=O -LPH SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 C#CC[C@@H](C(=O)O)N -LPH SMILES "OpenEye OEToolkits" 1.9.2 C#CCC(C(=O)O)N +LPH SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CC#C)C(O)=O" +LPH SMILES CACTVS 3.385 "N[CH](CC#C)C(O)=O" +LPH SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C#CC[C@@H](C(=O)O)N" +LPH SMILES "OpenEye OEToolkits" 1.9.2 "C#CCC(C(=O)O)N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -LPH acedrg 243 "dictionary generator" -LPH acedrg_database 11 "data source" -LPH rdkit 2017.03.2 "Chemoinformatics tool" -LPH refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LPH acedrg 326 "dictionary generator" +LPH acedrg_database 12 "data source" +LPH rdkit 2023.03.3 "Chemoinformatics tool" +LPH servalcat 0.4.120 'optimization tool' loop_ _chem_comp_alias.comp_id _chem_comp_alias.group _chem_comp_alias.atom_id _chem_comp_alias.atom_id_standard -LPH peptide H7 H3 +LPH peptide H5 H3 diff --git a/l/LQA.cif b/l/LQA.cif index 5b43a91fa..de3b4bc99 100644 --- a/l/LQA.cif +++ b/l/LQA.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,143 +7,205 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -LQA LQA 4-azanylidene-2-(3-methoxy-4-propan-2-yloxy-phenyl)-6,7-dihydro-[1,3]benzodioxolo[6,5-a]quinolizine-3-carbonitrile NON-POLYMER 55 32 . -# +LQA LQA "4-azanylidene-2-(3-methoxy-4-propan-2-yloxy-phenyl)-6,7-dihydro-[1,3]benzodioxolo[6,5-a]quinolizine-3-carbonitrile" NON-POLYMER 55 32 . + data_comp_LQA -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LQA C1 C CR6 0 30.758 13.196 9.902 -LQA C2 C CR66 0 28.256 11.930 9.889 -LQA C11 C CR16 0 25.769 12.317 9.580 -LQA C12 C CH2 0 29.161 9.966 8.651 -LQA C13 C CR56 0 24.548 11.765 9.262 -LQA C14 C CR56 0 24.413 10.428 8.938 -LQA C17 C CR6 0 30.135 17.260 13.076 -LQA C18 C CR16 0 25.493 9.578 8.917 -LQA C19 C CR16 0 30.179 14.836 12.917 -LQA C20 C CR6 0 30.316 15.992 13.675 -LQA C24 C CH2 0 27.971 9.230 9.230 -LQA C25 C CH2 0 22.377 11.338 8.993 -LQA C26 C CR16 0 29.688 16.172 10.980 -LQA C27 C CR16 0 29.824 17.333 11.723 -LQA C29 C CH1 0 29.195 19.342 13.953 -LQA C30 C CH3 0 31.944 15.614 15.378 -LQA N3 N NR6 0 29.318 11.315 9.266 -LQA C4 C CR6 0 30.542 11.980 9.164 -LQA C5 C CR6 0 29.714 13.679 10.739 -LQA C6 C CR16 0 28.510 12.959 10.795 -LQA C7 C CR66 0 26.893 11.467 9.566 -LQA C8 C CR6 0 29.861 14.913 11.555 -LQA C9 C CR66 0 26.749 10.108 9.239 -LQA C10 C CSP 0 32.012 13.898 9.801 -LQA N15 N NSP 0 33.012 14.465 9.757 -LQA N16 N NH1 0 31.485 11.506 8.435 -LQA O21 O O2 0 23.323 12.387 9.208 -LQA O22 O O2 0 23.092 10.145 8.664 -LQA O23 O O2 0 30.283 18.381 13.860 -LQA O28 O O2 0 30.625 16.003 15.008 -LQA C31 C CH3 0 27.986 18.693 14.584 -LQA C32 C CH3 0 29.714 20.499 14.770 -LQA H1 H H 0 25.844 13.236 9.800 -LQA H2 H H 0 29.974 9.435 8.812 -LQA H3 H H 0 29.043 10.065 7.679 -LQA H4 H H 0 25.392 8.665 8.694 -LQA H5 H H 0 30.300 13.994 13.326 -LQA H6 H H 0 27.790 8.426 8.695 -LQA H7 H H 0 28.175 8.949 10.150 -LQA H8 H H 0 21.772 11.577 8.261 -LQA H9 H H 0 21.846 11.196 9.803 -LQA H10 H H 0 29.476 16.237 10.069 -LQA H11 H H 0 29.701 18.171 11.315 -LQA H12 H H 0 28.957 19.666 13.040 -LQA H13 H H 0 32.587 16.208 14.958 -LQA H14 H H 0 32.107 14.702 15.086 -LQA H15 H H 0 32.037 15.666 16.343 -LQA H16 H H 0 27.857 13.168 11.451 -LQA H17 H H 0 31.585 11.969 7.678 -LQA H19 H H 0 28.273 18.081 15.285 -LQA H20 H H 0 27.490 18.199 13.907 -LQA H21 H H 0 27.411 19.378 14.970 -LQA H22 H H 0 29.109 21.257 14.681 -LQA H23 H H 0 30.598 20.753 14.451 -LQA H24 H H 0 29.770 20.238 15.706 +LQA C1 C1 C CR6 0 30.823 13.031 10.326 +LQA C2 C2 C CR66 0 28.222 11.988 9.701 +LQA C11 C3 C CR16 0 25.680 12.243 9.411 +LQA C12 C4 C CH2 0 29.154 10.025 8.508 +LQA C13 C5 C CR56 0 24.494 11.634 9.125 +LQA C14 C6 C CR56 0 24.408 10.288 8.834 +LQA C17 C7 C CR6 0 29.755 17.287 13.194 +LQA C18 C8 C CR16 0 25.516 9.490 8.807 +LQA C19 C9 C CR16 0 30.543 15.044 12.709 +LQA C20 C10 C CR6 0 30.575 16.184 13.511 +LQA C24 C11 C CH2 0 28.004 9.249 9.092 +LQA C25 C12 C CH2 0 22.341 11.137 8.793 +LQA C26 C13 C CR16 0 28.911 16.073 11.304 +LQA C27 C14 C CR16 0 28.933 17.214 12.076 +LQA C29 C15 C CH1 0 29.252 19.580 14.068 +LQA C30 C16 C CH3 0 32.224 15.390 15.157 +LQA N3 N1 N NH0 0 29.354 11.276 9.314 +LQA C4 C17 C CR6 0 30.662 11.721 9.676 +LQA C5 C18 C CR6 0 29.673 13.754 10.715 +LQA C6 C19 C CR16 0 28.393 13.208 10.419 +LQA C7 C20 C CR66 0 26.854 11.441 9.416 +LQA C8 C21 C CR6 0 29.762 14.998 11.555 +LQA C9 C22 C CR66 0 26.753 10.084 9.090 +LQA C10 C23 C CSP 0 32.164 13.505 10.486 +LQA N15 N2 N NSP 0 33.237 13.881 10.613 +LQA N16 N3 N N21 0 31.676 10.925 9.338 +LQA O21 O1 O O 0 23.243 12.206 9.083 +LQA O22 O2 O O 0 23.098 9.944 8.581 +LQA O23 O3 O O 0 29.945 18.297 14.126 +LQA O28 O4 O O 0 31.335 16.389 14.640 +LQA C31 C24 C CH3 0 28.061 19.515 15.001 +LQA C32 C25 C CH3 0 30.264 20.639 14.444 +LQA H1 H1 H H 0 25.706 13.169 9.612 +LQA H2 H2 H H 0 28.954 10.265 7.574 +LQA H3 H3 H H 0 29.964 9.467 8.522 +LQA H4 H4 H H 0 25.452 8.571 8.605 +LQA H5 H5 H H 0 31.091 14.312 12.916 +LQA H6 H6 H H 0 28.221 8.983 10.015 +LQA H7 H7 H H 0 27.861 8.429 8.564 +LQA H8 H8 H H 0 21.722 11.011 9.543 +LQA H9 H9 H H 0 21.819 11.349 7.992 +LQA H10 H10 H H 0 28.362 16.058 10.541 +LQA H11 H11 H H 0 28.379 17.936 11.846 +LQA H12 H12 H H 0 28.934 19.759 13.144 +LQA H13 H13 H H 0 31.722 14.589 15.376 +LQA H14 H14 H H 0 32.657 15.728 15.957 +LQA H15 H15 H H 0 32.899 15.179 14.491 +LQA H16 H16 H H 0 27.628 13.649 10.741 +LQA H17 H17 H H 0 32.507 11.185 9.587 +LQA H19 H19 H H 0 28.362 19.344 15.910 +LQA H20 H20 H H 0 27.469 18.797 14.719 +LQA H21 H21 H H 0 27.576 20.358 14.974 +LQA H22 H22 H H 0 29.845 21.517 14.421 +LQA H23 H23 H H 0 31.001 20.620 13.811 +LQA H24 H24 H H 0 30.605 20.467 15.338 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LQA C1 C[6](C[6]C[6a]C[6])(C[6]N[6,6]N)(CN){1|C<4>,1|H<1>,3|C<3>} +LQA C2 C[6,6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6]2)(C[6]C[6]H){1|C<4>,1|N<2>,3|H<1>,4|C<3>} +LQA C11 C[6a](C[6,6a]C[6,6a]C[6,6])(C[5,6a]C[5,6a]O[5])(H){1|N<3>,1|O<2>,2|C<3>,2|C<4>} +LQA C12 C[6](N[6,6]C[6,6]C[6])(C[6]C[6,6a]HH)(H)2{1|N<2>,4|C<3>} +LQA C13 C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6,6a]H)(O[5]C[5]){2|C<3>,3|H<1>} +LQA C14 C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6,6a]H)(O[5]C[5]){1|C<3>,1|C<4>,3|H<1>} +LQA C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,2|H<1>} +LQA C18 C[6a](C[5,6a]C[5,6a]O[5])(C[6,6a]C[6,6a]C[6])(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>} +LQA C19 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]O)(H){1|H<1>,1|O<2>,3|C<3>} +LQA C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|H<1>,2|C<3>} +LQA C24 C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6,6]HH)(H)2{1|H<1>,4|C<3>} +LQA C25 C[5](O[5]C[5,6a])2(H)2{2|C<3>} +LQA C26 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +LQA C27 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|O<2>,2|C<3>} +LQA C29 C(OC[6a])(CH3)2(H) +LQA C30 C(OC[6a])(H)3 +LQA N3 N[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6]HH)(C[6]C[6]N){1|C<2>,3|C<3>,3|H<1>} +LQA C4 C[6](N[6,6]C[6,6]C[6])(C[6]C[6]C)(NH){1|C<4>,2|H<1>,3|C<3>} +LQA C5 C[6](C[6]C[6,6]H)(C[6a]C[6a]2)(C[6]C[6]C){1|N<2>,1|N<3>,2|H<1>,3|C<3>} +LQA C6 C[6](C[6,6]C[6,6a]N[6,6])(C[6]C[6a]C[6])(H){1|C<2>,1|C<4>,5|C<3>} +LQA C7 C[6,6a](C[6,6]N[6,6]C[6])(C[6,6a]C[6a]C[6])(C[6a]C[5,6a]H){1|C<4>,1|O<2>,3|C<3>,4|H<1>} +LQA C8 C[6a](C[6a]C[6a]H)2(C[6]C[6]2){1|C<2>,1|O<2>,2|H<1>,3|C<3>} +LQA C9 C[6,6a](C[6,6a]C[6,6]C[6a])(C[6a]C[5,6a]H)(C[6]C[6]HH){1|N<3>,1|O<2>,2|C<3>,3|H<1>} +LQA C10 C(C[6]C[6]2)(N) +LQA N15 N(CC[6]) +LQA N16 N(C[6]N[6,6]C[6])(H) +LQA O21 O[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH){1|H<1>,2|C<3>} +LQA O22 O[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH){1|H<1>,2|C<3>} +LQA O23 O(C[6a]C[6a]2)(CCCH) +LQA O28 O(C[6a]C[6a]2)(CH3) +LQA C31 C(CCHO)(H)3 +LQA C32 C(CCHO)(H)3 +LQA H1 H(C[6a]C[5,6a]C[6,6a]) +LQA H2 H(C[6]N[6,6]C[6]H) +LQA H3 H(C[6]N[6,6]C[6]H) +LQA H4 H(C[6a]C[5,6a]C[6,6a]) +LQA H5 H(C[6a]C[6a]2) +LQA H6 H(C[6]C[6,6a]C[6]H) +LQA H7 H(C[6]C[6,6a]C[6]H) +LQA H8 H(C[5]O[5]2H) +LQA H9 H(C[5]O[5]2H) +LQA H10 H(C[6a]C[6a]2) +LQA H11 H(C[6a]C[6a]2) +LQA H12 H(CCCO) +LQA H13 H(CHHO) +LQA H14 H(CHHO) +LQA H15 H(CHHO) +LQA H16 H(C[6]C[6,6]C[6]) +LQA H17 H(NC[6]) +LQA H19 H(CCHH) +LQA H20 H(CCHH) +LQA H21 H(CCHH) +LQA H22 H(CCHH) +LQA H23 H(CCHH) +LQA H24 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LQA C25 O22 SINGLE n 1.428 0.0104 1.428 0.0104 -LQA C25 O21 SINGLE n 1.428 0.0104 1.428 0.0104 -LQA C14 O22 SINGLE n 1.378 0.0100 1.378 0.0100 -LQA C14 C18 DOUBLE y 1.372 0.0100 1.372 0.0100 -LQA C13 C14 SINGLE y 1.381 0.0100 1.381 0.0100 -LQA C13 O21 SINGLE n 1.375 0.0100 1.375 0.0100 -LQA C18 C9 SINGLE y 1.397 0.0100 1.397 0.0100 -LQA C12 C24 SINGLE n 1.508 0.0118 1.508 0.0118 -LQA C12 N3 SINGLE n 1.481 0.0100 1.481 0.0100 -LQA C11 C13 DOUBLE y 1.374 0.0100 1.374 0.0100 -LQA C24 C9 SINGLE n 1.505 0.0100 1.505 0.0100 -LQA C7 C9 DOUBLE y 1.402 0.0100 1.402 0.0100 -LQA C4 N16 DOUBLE n 1.278 0.0146 1.278 0.0146 -LQA C11 C7 SINGLE y 1.403 0.0111 1.403 0.0111 -LQA N3 C4 SINGLE n 1.361 0.0200 1.361 0.0200 -LQA C2 N3 SINGLE n 1.364 0.0100 1.364 0.0100 -LQA C2 C7 SINGLE n 1.473 0.0100 1.473 0.0100 -LQA C1 C4 SINGLE n 1.421 0.0200 1.421 0.0200 -LQA C2 C6 DOUBLE n 1.387 0.0135 1.387 0.0135 -LQA C1 C10 SINGLE n 1.435 0.0171 1.435 0.0171 -LQA C1 C5 DOUBLE n 1.413 0.0200 1.413 0.0200 -LQA C5 C6 SINGLE n 1.397 0.0200 1.397 0.0200 -LQA C10 N15 TRIPLE n 1.149 0.0200 1.149 0.0200 -LQA C5 C8 SINGLE n 1.486 0.0100 1.486 0.0100 -LQA C26 C8 DOUBLE y 1.391 0.0113 1.391 0.0113 -LQA C26 C27 SINGLE y 1.382 0.0100 1.382 0.0100 -LQA C19 C8 SINGLE y 1.397 0.0100 1.397 0.0100 -LQA C17 C27 DOUBLE y 1.386 0.0100 1.386 0.0100 -LQA C19 C20 DOUBLE y 1.383 0.0119 1.383 0.0119 -LQA C17 C20 SINGLE y 1.408 0.0100 1.408 0.0100 -LQA C17 O23 SINGLE n 1.374 0.0100 1.374 0.0100 -LQA C20 O28 SINGLE n 1.367 0.0100 1.367 0.0100 -LQA C29 O23 SINGLE n 1.450 0.0130 1.450 0.0130 -LQA C29 C32 SINGLE n 1.508 0.0128 1.508 0.0128 -LQA C29 C31 SINGLE n 1.508 0.0128 1.508 0.0128 -LQA C30 O28 SINGLE n 1.424 0.0117 1.424 0.0117 -LQA C11 H1 SINGLE n 1.082 0.0130 0.948 0.0160 -LQA C12 H2 SINGLE n 1.089 0.0100 0.984 0.0121 -LQA C12 H3 SINGLE n 1.089 0.0100 0.984 0.0121 -LQA C18 H4 SINGLE n 1.082 0.0130 0.945 0.0200 -LQA C19 H5 SINGLE n 1.082 0.0130 0.944 0.0171 -LQA C24 H6 SINGLE n 1.089 0.0100 0.983 0.0104 -LQA C24 H7 SINGLE n 1.089 0.0100 0.983 0.0104 -LQA C25 H8 SINGLE n 1.089 0.0100 0.979 0.0146 -LQA C25 H9 SINGLE n 1.089 0.0100 0.979 0.0146 -LQA C26 H10 SINGLE n 1.082 0.0130 0.938 0.0117 -LQA C27 H11 SINGLE n 1.082 0.0130 0.940 0.0196 -LQA C29 H12 SINGLE n 1.089 0.0100 0.998 0.0200 -LQA C30 H13 SINGLE n 1.089 0.0100 0.971 0.0157 -LQA C30 H14 SINGLE n 1.089 0.0100 0.971 0.0157 -LQA C30 H15 SINGLE n 1.089 0.0100 0.971 0.0157 -LQA C6 H16 SINGLE n 1.082 0.0130 0.949 0.0126 -LQA N16 H17 SINGLE n 1.016 0.0100 0.893 0.0200 -LQA C31 H19 SINGLE n 1.089 0.0100 0.974 0.0145 -LQA C31 H20 SINGLE n 1.089 0.0100 0.974 0.0145 -LQA C31 H21 SINGLE n 1.089 0.0100 0.974 0.0145 -LQA C32 H22 SINGLE n 1.089 0.0100 0.974 0.0145 -LQA C32 H23 SINGLE n 1.089 0.0100 0.974 0.0145 -LQA C32 H24 SINGLE n 1.089 0.0100 0.974 0.0145 +LQA C25 O22 SINGLE n 1.428 0.0111 1.428 0.0111 +LQA C25 O21 SINGLE n 1.428 0.0111 1.428 0.0111 +LQA C14 O22 SINGLE n 1.379 0.0100 1.379 0.0100 +LQA C14 C18 DOUBLE y 1.367 0.0100 1.367 0.0100 +LQA C13 C14 SINGLE y 1.383 0.0100 1.383 0.0100 +LQA C13 O21 SINGLE n 1.376 0.0100 1.376 0.0100 +LQA C18 C9 SINGLE y 1.400 0.0100 1.400 0.0100 +LQA C12 C24 SINGLE n 1.508 0.0109 1.508 0.0109 +LQA C12 N3 SINGLE n 1.493 0.0100 1.493 0.0100 +LQA C11 C13 DOUBLE y 1.364 0.0100 1.364 0.0100 +LQA C24 C9 SINGLE n 1.505 0.0100 1.505 0.0100 +LQA C7 C9 DOUBLE y 1.396 0.0100 1.396 0.0100 +LQA C4 N16 DOUBLE n 1.307 0.0200 1.307 0.0200 +LQA C11 C7 SINGLE y 1.415 0.0100 1.415 0.0100 +LQA N3 C4 SINGLE n 1.414 0.0100 1.414 0.0100 +LQA C2 N3 SINGLE n 1.368 0.0127 1.368 0.0127 +LQA C2 C7 SINGLE n 1.470 0.0144 1.470 0.0144 +LQA C1 C4 SINGLE n 1.463 0.0100 1.463 0.0100 +LQA C2 C6 DOUBLE n 1.397 0.0194 1.397 0.0194 +LQA C1 C10 SINGLE n 1.427 0.0100 1.427 0.0100 +LQA C1 C5 DOUBLE n 1.387 0.0200 1.387 0.0200 +LQA C5 C6 SINGLE n 1.407 0.0200 1.407 0.0200 +LQA C10 N15 TRIPLE n 1.144 0.0100 1.144 0.0100 +LQA C5 C8 SINGLE n 1.481 0.0143 1.481 0.0143 +LQA C26 C8 DOUBLE y 1.392 0.0118 1.392 0.0118 +LQA C26 C27 SINGLE y 1.382 0.0101 1.382 0.0101 +LQA C19 C8 SINGLE y 1.390 0.0100 1.390 0.0100 +LQA C17 C27 DOUBLE y 1.386 0.0102 1.386 0.0102 +LQA C19 C20 DOUBLE y 1.384 0.0100 1.384 0.0100 +LQA C17 C20 SINGLE y 1.407 0.0100 1.407 0.0100 +LQA C17 O23 SINGLE n 1.373 0.0123 1.373 0.0123 +LQA C20 O28 SINGLE n 1.367 0.0100 1.367 0.0100 +LQA C29 O23 SINGLE n 1.450 0.0119 1.450 0.0119 +LQA C29 C32 SINGLE n 1.508 0.0127 1.508 0.0127 +LQA C29 C31 SINGLE n 1.508 0.0127 1.508 0.0127 +LQA C30 O28 SINGLE n 1.424 0.0142 1.424 0.0142 +LQA C11 H1 SINGLE n 1.085 0.0150 0.950 0.0200 +LQA C12 H2 SINGLE n 1.092 0.0100 0.985 0.0110 +LQA C12 H3 SINGLE n 1.092 0.0100 0.985 0.0110 +LQA C18 H4 SINGLE n 1.085 0.0150 0.943 0.0200 +LQA C19 H5 SINGLE n 1.085 0.0150 0.939 0.0104 +LQA C24 H6 SINGLE n 1.092 0.0100 0.985 0.0100 +LQA C24 H7 SINGLE n 1.092 0.0100 0.985 0.0100 +LQA C25 H8 SINGLE n 1.092 0.0100 0.980 0.0160 +LQA C25 H9 SINGLE n 1.092 0.0100 0.980 0.0160 +LQA C26 H10 SINGLE n 1.085 0.0150 0.940 0.0100 +LQA C27 H11 SINGLE n 1.085 0.0150 0.941 0.0192 +LQA C29 H12 SINGLE n 1.092 0.0100 0.997 0.0193 +LQA C30 H13 SINGLE n 1.092 0.0100 0.971 0.0159 +LQA C30 H14 SINGLE n 1.092 0.0100 0.971 0.0159 +LQA C30 H15 SINGLE n 1.092 0.0100 0.971 0.0159 +LQA C6 H16 SINGLE n 1.085 0.0150 0.942 0.0115 +LQA N16 H17 SINGLE n 1.013 0.0120 0.909 0.0200 +LQA C31 H19 SINGLE n 1.092 0.0100 0.972 0.0148 +LQA C31 H20 SINGLE n 1.092 0.0100 0.972 0.0148 +LQA C31 H21 SINGLE n 1.092 0.0100 0.972 0.0148 +LQA C32 H22 SINGLE n 1.092 0.0100 0.972 0.0148 +LQA C32 H23 SINGLE n 1.092 0.0100 0.972 0.0148 +LQA C32 H24 SINGLE n 1.092 0.0100 0.972 0.0148 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -152,108 +213,109 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LQA C4 C1 C10 119.941 1.68 -LQA C4 C1 C5 119.974 1.50 -LQA C10 C1 C5 120.085 2.38 -LQA N3 C2 C7 117.839 1.50 -LQA N3 C2 C6 118.654 1.50 -LQA C7 C2 C6 123.506 1.50 -LQA C13 C11 C7 117.511 1.50 -LQA C13 C11 H1 120.931 1.50 -LQA C7 C11 H1 121.558 1.50 -LQA C24 C12 N3 109.001 1.50 -LQA C24 C12 H2 109.937 1.50 -LQA C24 C12 H3 109.937 1.50 -LQA N3 C12 H2 109.661 1.50 -LQA N3 C12 H3 109.661 1.50 -LQA H2 C12 H3 108.826 1.50 -LQA C14 C13 O21 109.831 1.50 -LQA C14 C13 C11 122.388 1.50 -LQA O21 C13 C11 127.782 1.50 -LQA O22 C14 C18 128.122 1.50 -LQA O22 C14 C13 109.677 1.50 -LQA C18 C14 C13 122.200 1.50 -LQA C27 C17 C20 119.507 1.50 -LQA C27 C17 O23 122.737 3.00 -LQA C20 C17 O23 117.756 2.61 -LQA C14 C18 C9 117.941 1.50 -LQA C14 C18 H4 121.071 1.50 -LQA C9 C18 H4 120.988 1.50 -LQA C8 C19 C20 120.036 1.50 -LQA C8 C19 H5 120.200 1.50 -LQA C20 C19 H5 119.764 1.50 -LQA C19 C20 C17 119.898 1.50 -LQA C19 C20 O28 124.647 1.50 -LQA C17 C20 O28 115.456 1.50 -LQA C12 C24 C9 110.948 1.50 -LQA C12 C24 H6 109.581 1.50 -LQA C12 C24 H7 109.581 1.50 -LQA C9 C24 H6 109.269 1.50 -LQA C9 C24 H7 109.269 1.50 -LQA H6 C24 H7 108.287 1.50 -LQA O22 C25 O21 108.187 1.50 -LQA O22 C25 H8 109.983 1.50 -LQA O22 C25 H9 109.983 1.50 -LQA O21 C25 H8 109.983 1.50 -LQA O21 C25 H9 109.983 1.50 -LQA H8 C25 H9 108.633 1.82 -LQA C8 C26 C27 121.873 1.50 -LQA C8 C26 H10 119.227 1.50 -LQA C27 C26 H10 118.899 1.50 -LQA C26 C27 C17 120.059 1.50 -LQA C26 C27 H11 120.079 1.50 -LQA C17 C27 H11 119.862 1.50 -LQA O23 C29 C32 107.975 2.95 -LQA O23 C29 C31 107.975 2.95 -LQA O23 C29 H12 109.471 1.50 -LQA C32 C29 C31 112.490 1.50 -LQA C32 C29 H12 109.438 1.50 -LQA C31 C29 H12 109.438 1.50 -LQA O28 C30 H13 109.428 1.50 -LQA O28 C30 H14 109.428 1.50 -LQA O28 C30 H15 109.428 1.50 -LQA H13 C30 H14 109.509 1.50 -LQA H13 C30 H15 109.509 1.50 -LQA H14 C30 H15 109.509 1.50 -LQA C12 N3 C4 120.112 1.57 -LQA C12 N3 C2 119.487 1.50 -LQA C4 N3 C2 120.400 1.63 -LQA N16 C4 N3 118.748 3.00 -LQA N16 C4 C1 120.829 3.00 -LQA N3 C4 C1 120.424 1.73 -LQA C1 C5 C6 119.858 1.51 -LQA C1 C5 C8 120.846 2.04 -LQA C6 C5 C8 119.295 1.51 -LQA C2 C6 C5 120.689 1.50 -LQA C2 C6 H16 119.005 1.50 -LQA C5 C6 H16 120.306 1.50 -LQA C9 C7 C11 119.916 1.50 -LQA C9 C7 C2 117.637 1.50 -LQA C11 C7 C2 122.447 1.50 -LQA C5 C8 C26 120.687 1.50 -LQA C5 C8 C19 120.687 1.50 -LQA C26 C8 C19 118.627 1.50 -LQA C18 C9 C24 119.760 1.50 -LQA C18 C9 C7 120.044 1.50 -LQA C24 C9 C7 120.195 1.61 -LQA C1 C10 N15 177.512 1.74 -LQA C4 N16 H17 111.825 3.00 -LQA C25 O21 C13 105.230 1.50 -LQA C25 O22 C14 105.230 1.50 -LQA C17 O23 C29 117.560 1.91 -LQA C20 O28 C30 117.276 1.50 -LQA C29 C31 H19 109.624 1.50 -LQA C29 C31 H20 109.624 1.50 -LQA C29 C31 H21 109.624 1.50 -LQA H19 C31 H20 109.425 1.50 -LQA H19 C31 H21 109.425 1.50 -LQA H20 C31 H21 109.425 1.50 -LQA C29 C32 H22 109.624 1.50 -LQA C29 C32 H23 109.624 1.50 -LQA C29 C32 H24 109.624 1.50 -LQA H22 C32 H23 109.425 1.50 -LQA H22 C32 H24 109.425 1.50 -LQA H23 C32 H24 109.425 1.50 +LQA C4 C1 C10 115.782 1.50 +LQA C4 C1 C5 120.950 3.00 +LQA C10 C1 C5 123.268 1.76 +LQA N3 C2 C7 118.506 1.50 +LQA N3 C2 C6 118.602 1.50 +LQA C7 C2 C6 122.892 1.76 +LQA C13 C11 C7 116.983 1.50 +LQA C13 C11 H1 121.301 1.50 +LQA C7 C11 H1 121.716 1.50 +LQA C24 C12 N3 108.994 1.50 +LQA C24 C12 H2 109.854 1.50 +LQA C24 C12 H3 109.854 1.50 +LQA N3 C12 H2 109.594 1.50 +LQA N3 C12 H3 109.594 1.50 +LQA H2 C12 H3 108.627 1.50 +LQA C14 C13 O21 109.884 1.50 +LQA C14 C13 C11 122.181 1.50 +LQA O21 C13 C11 127.935 1.50 +LQA O22 C14 C18 128.268 1.50 +LQA O22 C14 C13 109.803 1.50 +LQA C18 C14 C13 121.922 1.50 +LQA C27 C17 C20 119.520 1.50 +LQA C27 C17 O23 123.499 3.00 +LQA C20 C17 O23 116.980 3.00 +LQA C14 C18 C9 117.506 1.50 +LQA C14 C18 H4 121.354 1.50 +LQA C9 C18 H4 121.140 1.50 +LQA C8 C19 C20 120.053 1.50 +LQA C8 C19 H5 120.019 1.50 +LQA C20 C19 H5 119.928 1.50 +LQA C19 C20 C17 119.796 1.50 +LQA C19 C20 O28 124.680 1.50 +LQA C17 C20 O28 115.523 1.50 +LQA C12 C24 C9 110.789 1.50 +LQA C12 C24 H6 109.545 1.50 +LQA C12 C24 H7 109.545 1.50 +LQA C9 C24 H6 109.550 1.50 +LQA C9 C24 H7 109.550 1.50 +LQA H6 C24 H7 108.041 1.60 +LQA O22 C25 O21 108.132 1.50 +LQA O22 C25 H8 109.979 1.50 +LQA O22 C25 H9 109.979 1.50 +LQA O21 C25 H8 109.979 1.50 +LQA O21 C25 H9 109.979 1.50 +LQA H8 C25 H9 108.711 3.00 +LQA C8 C26 C27 121.595 1.50 +LQA C8 C26 H10 119.369 1.50 +LQA C27 C26 H10 119.036 1.50 +LQA C26 C27 C17 120.132 1.50 +LQA C26 C27 H11 120.038 1.50 +LQA C17 C27 H11 119.830 1.50 +LQA O23 C29 C32 107.837 3.00 +LQA O23 C29 C31 107.837 3.00 +LQA O23 C29 H12 109.510 1.50 +LQA C32 C29 C31 112.527 1.50 +LQA C32 C29 H12 109.532 1.50 +LQA C31 C29 H12 109.532 1.50 +LQA O28 C30 H13 109.437 1.50 +LQA O28 C30 H14 109.437 1.50 +LQA O28 C30 H15 109.437 1.50 +LQA H13 C30 H14 109.501 1.55 +LQA H13 C30 H15 109.501 1.55 +LQA H14 C30 H15 109.501 1.55 +LQA C12 N3 C4 120.430 3.00 +LQA C12 N3 C2 119.476 2.28 +LQA C4 N3 C2 120.093 3.00 +LQA N16 C4 N3 115.716 1.50 +LQA N16 C4 C1 124.042 1.50 +LQA N3 C4 C1 120.242 3.00 +LQA C1 C5 C6 119.429 2.69 +LQA C1 C5 C8 118.792 1.50 +LQA C6 C5 C8 121.778 3.00 +LQA C2 C6 C5 120.684 1.50 +LQA C2 C6 H16 119.226 1.50 +LQA C5 C6 H16 120.090 1.50 +LQA C9 C7 C11 120.499 1.50 +LQA C9 C7 C2 118.556 3.00 +LQA C11 C7 C2 120.945 2.72 +LQA C5 C8 C26 120.548 1.50 +LQA C5 C8 C19 120.548 1.50 +LQA C26 C8 C19 118.904 1.50 +LQA C18 C9 C24 120.264 1.50 +LQA C18 C9 C7 120.909 1.50 +LQA C24 C9 C7 118.827 1.50 +LQA C1 C10 N15 180.000 3.00 +LQA C4 N16 H17 111.418 3.00 +LQA C25 O21 C13 105.170 1.50 +LQA C25 O22 C14 105.170 1.50 +LQA C17 O23 C29 118.445 1.50 +LQA C20 O28 C30 117.201 1.50 +LQA C29 C31 H19 109.598 1.50 +LQA C29 C31 H20 109.598 1.50 +LQA C29 C31 H21 109.598 1.50 +LQA H19 C31 H20 109.425 1.50 +LQA H19 C31 H21 109.425 1.50 +LQA H20 C31 H21 109.425 1.50 +LQA C29 C32 H22 109.598 1.50 +LQA C29 C32 H23 109.598 1.50 +LQA C29 C32 H24 109.598 1.50 +LQA H22 C32 H23 109.425 1.50 +LQA H22 C32 H24 109.425 1.50 +LQA H23 C32 H24 109.425 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -264,41 +326,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LQA sp2_sp2_10 C10 C1 C4 N16 0.000 5.0 2 -LQA sp2_sp2_33 C10 C1 C5 C6 180.000 5.0 2 -LQA other_tor_1 N15 C10 C1 C4 90.000 10.0 1 -LQA sp2_sp3_10 C18 C9 C24 C12 180.000 10.0 6 -LQA sp3_sp3_13 O22 C25 O21 C13 -60.000 10.0 3 -LQA sp3_sp3_10 O21 C25 O22 C14 60.000 10.0 3 -LQA const_25 C8 C26 C27 C17 0.000 10.0 2 -LQA const_30 C27 C26 C8 C5 180.000 10.0 2 -LQA sp3_sp3_16 C32 C29 O23 C17 180.000 10.0 3 -LQA sp3_sp3_31 O23 C29 C31 H19 60.000 10.0 3 -LQA sp3_sp3_19 O23 C29 C32 H22 180.000 10.0 3 -LQA sp3_sp3_38 H13 C30 O28 C20 -60.000 10.0 3 -LQA sp2_sp2_14 N16 C4 N3 C12 0.000 5.0 2 -LQA sp2_sp2_25 N3 C4 N16 H17 180.000 5.0 2 -LQA sp2_sp2_19 C1 C5 C6 C2 0.000 5.0 2 -LQA sp2_sp2_35 C1 C5 C8 C26 180.000 5.0 2 -LQA sp2_sp2_1 C7 C2 N3 C12 0.000 5.0 2 -LQA sp2_sp2_15 N3 C2 C6 C5 0.000 5.0 2 -LQA sp2_sp2_27 N3 C2 C7 C9 0.000 5.0 2 -LQA const_17 C11 C7 C9 C18 0.000 10.0 2 -LQA const_41 C13 C11 C7 C9 0.000 10.0 2 -LQA const_sp2_sp2_1 C7 C11 C13 C14 0.000 5.0 2 -LQA sp3_sp3_1 N3 C12 C24 C9 60.000 10.0 3 -LQA sp2_sp3_4 C4 N3 C12 C24 180.000 10.0 6 -LQA sp2_sp2_23 C14 C13 O21 C25 0.000 5.0 2 -LQA const_sp2_sp2_5 O21 C13 C14 O22 0.000 5.0 2 -LQA sp2_sp2_6 C18 C14 O22 C25 180.000 5.0 2 -LQA const_11 O22 C14 C18 C9 180.000 10.0 2 -LQA const_23 O23 C17 C27 C26 180.000 10.0 2 -LQA sp2_sp2_39 C27 C17 O23 C29 180.000 5.0 2 -LQA const_48 O23 C17 C20 O28 0.000 10.0 2 -LQA const_14 C14 C18 C9 C24 180.000 10.0 2 -LQA const_34 C20 C19 C8 C5 180.000 10.0 2 -LQA const_38 C8 C19 C20 O28 180.000 10.0 2 -LQA sp2_sp2_41 C19 C20 O28 C30 180.000 5.0 2 +LQA sp2_sp2_1 C10 C1 C4 N16 0.000 5.0 1 +LQA sp2_sp2_2 C10 C1 C5 C6 180.000 5.0 1 +LQA sp2_sp3_1 C18 C9 C24 C12 180.000 20.0 6 +LQA sp2_sp3_2 O22 C25 O21 C13 -60.000 20.0 3 +LQA sp2_sp3_3 O21 C25 O22 C14 60.000 20.0 3 +LQA const_0 C8 C26 C27 C17 0.000 0.0 1 +LQA const_1 C27 C26 C8 C5 180.000 0.0 1 +LQA sp2_sp3_4 C32 C29 O23 C17 180.000 20.0 3 +LQA sp3_sp3_1 O23 C29 C31 H19 60.000 10.0 3 +LQA sp3_sp3_2 O23 C29 C32 H22 180.000 10.0 3 +LQA sp2_sp3_5 H13 C30 O28 C20 -60.000 20.0 3 +LQA sp2_sp2_3 N16 C4 N3 C12 0.000 5.0 1 +LQA sp2_sp2_4 N3 C4 N16 H17 180.000 5.0 2 +LQA sp2_sp2_5 C1 C5 C6 C2 0.000 5.0 1 +LQA sp2_sp2_6 C1 C5 C8 C26 180.000 5.0 2 +LQA sp2_sp2_7 C7 C2 N3 C12 0.000 5.0 1 +LQA sp2_sp2_8 N3 C2 C6 C5 0.000 5.0 1 +LQA sp2_sp2_9 N3 C2 C7 C9 0.000 5.0 1 +LQA const_2 C11 C7 C9 C18 0.000 0.0 1 +LQA const_3 C13 C11 C7 C9 0.000 0.0 1 +LQA const_4 C7 C11 C13 C14 0.000 0.0 1 +LQA sp3_sp3_3 N3 C12 C24 C9 60.000 10.0 3 +LQA sp2_sp3_6 C4 N3 C12 C24 180.000 20.0 6 +LQA sp2_sp2_10 C14 C13 O21 C25 0.000 5.0 1 +LQA const_5 O21 C13 C14 O22 0.000 0.0 1 +LQA sp2_sp2_11 C18 C14 O22 C25 180.000 5.0 1 +LQA const_6 O22 C14 C18 C9 180.000 0.0 1 +LQA const_7 O23 C17 C27 C26 180.000 0.0 1 +LQA sp2_sp2_12 C27 C17 O23 C29 180.000 5.0 2 +LQA const_8 O23 C17 C20 O28 0.000 0.0 1 +LQA const_9 C14 C18 C9 C24 180.000 0.0 1 +LQA const_10 C20 C19 C8 C5 180.000 0.0 1 +LQA const_11 C8 C19 C20 O28 180.000 0.0 1 +LQA sp2_sp2_13 C19 C20 O28 C30 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -307,78 +369,116 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -LQA chir_1 C29 O23 C32 C31 both +LQA chir_1 C29 O23 C32 C31 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -LQA plan-1 C17 0.020 -LQA plan-1 C19 0.020 -LQA plan-1 C20 0.020 -LQA plan-1 C26 0.020 -LQA plan-1 C27 0.020 -LQA plan-1 C5 0.020 -LQA plan-1 C8 0.020 -LQA plan-1 H10 0.020 -LQA plan-1 H11 0.020 -LQA plan-1 H5 0.020 -LQA plan-1 O23 0.020 -LQA plan-1 O28 0.020 -LQA plan-2 C11 0.020 -LQA plan-2 C13 0.020 -LQA plan-2 C14 0.020 -LQA plan-2 C18 0.020 -LQA plan-2 C2 0.020 -LQA plan-2 C24 0.020 -LQA plan-2 C7 0.020 -LQA plan-2 C9 0.020 -LQA plan-2 H1 0.020 -LQA plan-2 H4 0.020 -LQA plan-2 O21 0.020 -LQA plan-2 O22 0.020 -LQA plan-3 C1 0.020 -LQA plan-3 C10 0.020 -LQA plan-3 C4 0.020 -LQA plan-3 C5 0.020 -LQA plan-4 C2 0.020 -LQA plan-4 C6 0.020 -LQA plan-4 C7 0.020 -LQA plan-4 N3 0.020 -LQA plan-5 C12 0.020 -LQA plan-5 C2 0.020 -LQA plan-5 C4 0.020 -LQA plan-5 N3 0.020 -LQA plan-6 C1 0.020 -LQA plan-6 C4 0.020 -LQA plan-6 N16 0.020 -LQA plan-6 N3 0.020 -LQA plan-7 C1 0.020 -LQA plan-7 C5 0.020 -LQA plan-7 C6 0.020 -LQA plan-7 C8 0.020 -LQA plan-8 C2 0.020 -LQA plan-8 C5 0.020 -LQA plan-8 C6 0.020 -LQA plan-8 H16 0.020 +LQA plan-1 C17 0.020 +LQA plan-1 C19 0.020 +LQA plan-1 C20 0.020 +LQA plan-1 C26 0.020 +LQA plan-1 C27 0.020 +LQA plan-1 C5 0.020 +LQA plan-1 C8 0.020 +LQA plan-1 H10 0.020 +LQA plan-1 H11 0.020 +LQA plan-1 H5 0.020 +LQA plan-1 O23 0.020 +LQA plan-1 O28 0.020 +LQA plan-2 C11 0.020 +LQA plan-2 C13 0.020 +LQA plan-2 C14 0.020 +LQA plan-2 C18 0.020 +LQA plan-2 C2 0.020 +LQA plan-2 C24 0.020 +LQA plan-2 C7 0.020 +LQA plan-2 C9 0.020 +LQA plan-2 H1 0.020 +LQA plan-2 H4 0.020 +LQA plan-2 O21 0.020 +LQA plan-2 O22 0.020 +LQA plan-3 C1 0.020 +LQA plan-3 C10 0.020 +LQA plan-3 C4 0.020 +LQA plan-3 C5 0.020 +LQA plan-4 C2 0.020 +LQA plan-4 C6 0.020 +LQA plan-4 C7 0.020 +LQA plan-4 N3 0.020 +LQA plan-5 C12 0.020 +LQA plan-5 C2 0.020 +LQA plan-5 C4 0.020 +LQA plan-5 N3 0.020 +LQA plan-6 C1 0.020 +LQA plan-6 C4 0.020 +LQA plan-6 N16 0.020 +LQA plan-6 N3 0.020 +LQA plan-7 C1 0.020 +LQA plan-7 C5 0.020 +LQA plan-7 C6 0.020 +LQA plan-7 C8 0.020 +LQA plan-8 C2 0.020 +LQA plan-8 C5 0.020 +LQA plan-8 C6 0.020 +LQA plan-8 H16 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LQA ring-1 C1 NO +LQA ring-1 C2 NO +LQA ring-1 N3 NO +LQA ring-1 C4 NO +LQA ring-1 C5 NO +LQA ring-1 C6 NO +LQA ring-2 C2 NO +LQA ring-2 C12 NO +LQA ring-2 C24 NO +LQA ring-2 N3 NO +LQA ring-2 C7 NO +LQA ring-2 C9 NO +LQA ring-3 C13 NO +LQA ring-3 C14 NO +LQA ring-3 C25 NO +LQA ring-3 O21 NO +LQA ring-3 O22 NO +LQA ring-4 C17 YES +LQA ring-4 C19 YES +LQA ring-4 C20 YES +LQA ring-4 C26 YES +LQA ring-4 C27 YES +LQA ring-4 C8 YES +LQA ring-5 C11 YES +LQA ring-5 C13 YES +LQA ring-5 C14 YES +LQA ring-5 C18 YES +LQA ring-5 C7 YES +LQA ring-5 C9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -LQA InChI InChI 1.03 InChI=1S/C25H23N3O4/c1-14(2)32-21-5-4-15(8-22(21)29-3)17-10-20-18-11-24-23(30-13-31-24)9-16(18)6-7-28(20)25(27)19(17)12-26/h4-5,8-11,14,27H,6-7,13H2,1-3H3/b27-25- -LQA InChIKey InChI 1.03 LVLOUZWLCDLTGX-RFBIWTDZSA-N -LQA SMILES_CANONICAL CACTVS 3.385 COc1cc(ccc1OC(C)C)C2=C(C#N)C(=N)N3CCc4cc5OCOc5cc4C3=C2 -LQA SMILES CACTVS 3.385 COc1cc(ccc1OC(C)C)C2=C(C#N)C(=N)N3CCc4cc5OCOc5cc4C3=C2 -LQA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C\1/C(=C(C=C2N1CCc3c2cc4c(c3)OCO4)c5ccc(c(c5)OC)OC(C)C)C#N" -LQA SMILES "OpenEye OEToolkits" 2.0.6 CC(C)Oc1ccc(cc1OC)C2=C(C(=N)N3CCc4cc5c(cc4C3=C2)OCO5)C#N +LQA InChI InChI 1.03 "InChI=1S/C25H23N3O4/c1-14(2)32-21-5-4-15(8-22(21)29-3)17-10-20-18-11-24-23(30-13-31-24)9-16(18)6-7-28(20)25(27)19(17)12-26/h4-5,8-11,14,27H,6-7,13H2,1-3H3/b27-25-" +LQA InChIKey InChI 1.03 LVLOUZWLCDLTGX-RFBIWTDZSA-N +LQA SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1OC(C)C)C2=C(C#N)C(=N)N3CCc4cc5OCOc5cc4C3=C2" +LQA SMILES CACTVS 3.385 "COc1cc(ccc1OC(C)C)C2=C(C#N)C(=N)N3CCc4cc5OCOc5cc4C3=C2" +LQA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C\1/C(=C(C=C2N1CCc3c2cc4c(c3)OCO4)c5ccc(c(c5)OC)OC(C)C)C#N" +LQA SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)Oc1ccc(cc1OC)C2=C(C(=N)N3CCc4cc5c(cc4C3=C2)OCO5)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -LQA acedrg 243 "dictionary generator" -LQA acedrg_database 11 "data source" -LQA rdkit 2017.03.2 "Chemoinformatics tool" -LQA refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LQA acedrg 326 "dictionary generator" +LQA acedrg_database 12 "data source" +LQA rdkit 2023.03.3 "Chemoinformatics tool" +LQA servalcat 0.4.120 'optimization tool' diff --git a/l/LQF.cif b/l/LQF.cif index 435d9e4e9..6db78701f 100644 --- a/l/LQF.cif +++ b/l/LQF.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,131 +7,187 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -LQF LQF 5-(furan-2-ylmethylamino)-9-(phenylmethyl)-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile NON-POLYMER 49 29 . -# +LQF LQF "5-(furan-2-ylmethylamino)-9-(phenylmethyl)-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile" NON-POLYMER 49 29 . + data_comp_LQF -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LQF C2 C CR66 0 5.232 13.845 11.553 -LQF C3 C CR6 0 6.294 14.037 14.157 -LQF C11 C CSP 0 8.560 14.134 13.217 -LQF C13 C CH2 0 4.589 13.742 10.197 -LQF C15 C CH2 0 7.492 13.945 10.503 -LQF C16 C CR5 0 6.113 16.263 16.410 -LQF C18 C CR15 0 5.390 16.419 17.530 -LQF C19 C CR15 0 4.672 17.867 15.985 -LQF C20 C CH2 0 6.752 14.110 9.188 -LQF C21 C CR15 0 4.448 17.454 17.275 -LQF C22 C CH2 0 7.233 15.356 16.053 -LQF C23 C CH2 0 4.911 13.276 7.827 -LQF C24 C CR6 0 5.642 12.397 6.840 -LQF C25 C CR16 0 6.224 12.938 5.700 -LQF C26 C CR16 0 5.755 11.031 7.060 -LQF C27 C CR16 0 6.430 10.220 6.156 -LQF C28 C CR16 0 6.899 12.127 4.796 -LQF C29 C CR16 0 7.001 10.769 5.025 -LQF N1 N NT 0 4.903 13.940 13.992 -LQF C4 C CR56 0 4.390 13.848 12.722 -LQF C5 C CR6 0 7.138 14.036 12.999 -LQF C6 C CR66 0 6.581 13.944 11.711 -LQF N7 N NRD5 0 3.060 13.767 12.798 -LQF N8 N NRD5 0 2.727 13.809 14.162 -LQF N9 N NT1 0 6.781 14.126 15.431 -LQF C10 C CR15 0 3.838 13.911 14.844 -LQF N12 N NT 0 5.529 13.297 9.165 -LQF N14 N NSP 0 9.685 14.213 13.434 -LQF O17 O O2 0 5.697 17.138 15.445 -LQF H1 H H 0 3.846 13.105 10.251 -LQF H2 H H 0 4.233 14.621 9.952 -LQF H3 H H 0 8.139 14.675 10.591 -LQF H4 H H 0 7.995 13.104 10.486 -LQF H5 H H 0 5.490 15.928 18.338 -LQF H6 H H 0 4.204 18.541 15.531 -LQF H7 H H 0 7.343 13.845 8.453 -LQF H8 H H 0 6.518 15.053 9.063 -LQF H9 H H 0 3.804 17.788 17.869 -LQF H10 H H 0 7.734 15.138 16.859 -LQF H11 H H 0 7.834 15.819 15.441 -LQF H12 H H 0 3.986 12.955 7.907 -LQF H13 H H 0 4.876 14.194 7.479 -LQF H14 H H 0 6.158 13.865 5.535 -LQF H15 H H 0 5.366 10.648 7.830 -LQF H16 H H 0 6.498 9.292 6.315 -LQF H17 H H 0 7.288 12.506 4.024 -LQF H18 H H 0 7.460 10.219 4.411 -LQF H19 H H 0 6.504 13.528 15.982 -LQF H20 H H 0 3.899 13.959 15.783 +LQF C2 C1 C CR66 0 5.182 13.526 11.538 +LQF C3 C2 C CR6 0 6.089 13.942 14.187 +LQF C11 C3 C CSP 0 8.388 14.282 13.300 +LQF C13 C4 C CH2 0 4.581 13.377 10.163 +LQF C15 C5 C CH2 0 7.444 14.100 10.564 +LQF C16 C6 C CR5 0 6.321 16.429 16.568 +LQF C18 C7 C CR15 0 5.797 16.812 17.743 +LQF C19 C8 C CR15 0 5.188 18.270 16.158 +LQF C20 C9 C CH2 0 6.699 14.279 9.252 +LQF C21 C10 C CR15 0 5.060 18.007 17.500 +LQF C22 C11 C CH2 0 7.163 15.291 16.136 +LQF C23 C12 C CH2 0 5.029 13.295 7.730 +LQF C24 C13 C CR6 0 5.778 12.427 6.749 +LQF C25 C14 C CR16 0 6.495 12.986 5.695 +LQF C26 C15 C CR16 0 5.752 11.043 6.874 +LQF C27 C16 C CR16 0 6.433 10.241 5.971 +LQF C28 C17 C CR16 0 7.172 12.176 4.797 +LQF C29 C18 C CR16 0 7.140 10.808 4.937 +LQF N1 N1 N NH0 0 4.757 13.481 13.943 +LQF C4 C19 C CR56 0 4.313 13.260 12.651 +LQF C5 C20 C CR6 0 6.987 14.035 13.047 +LQF C6 C21 C CR66 0 6.507 13.891 11.736 +LQF N7 N2 N N20 0 3.026 12.838 12.720 +LQF N8 N3 N N20 0 2.672 12.771 14.030 +LQF N9 N4 N NH1 0 6.318 14.284 15.484 +LQF C10 C22 C CR15 0 3.696 13.152 14.762 +LQF N12 N5 N N30 0 5.595 13.306 9.098 +LQF N14 N6 N NSP 0 9.498 14.478 13.500 +LQF O17 O1 O O 0 5.962 17.300 15.576 +LQF H1 H1 H H 0 4.039 12.556 10.142 +LQF H2 H2 H H 0 3.989 14.146 9.995 +LQF H3 H3 H H 0 7.993 14.895 10.728 +LQF H4 H4 H H 0 8.048 13.331 10.499 +LQF H5 H5 H H 0 5.902 16.372 18.574 +LQF H6 H6 H H 0 4.811 18.997 15.694 +LQF H7 H7 H H 0 6.352 15.173 9.211 +LQF H8 H8 H H 0 7.323 14.175 8.532 +LQF H9 H9 H H 0 4.581 18.516 18.131 +LQF H10 H10 H H 0 7.871 15.595 15.551 +LQF H11 H11 H H 0 7.626 14.888 16.890 +LQF H12 H12 H H 0 4.097 12.984 7.766 +LQF H13 H13 H H 0 4.982 14.216 7.386 +LQF H14 H14 H H 0 6.521 13.924 5.592 +LQF H15 H15 H H 0 5.269 10.646 7.581 +LQF H16 H16 H H 0 6.411 9.302 6.068 +LQF H17 H17 H H 0 7.658 12.566 4.087 +LQF H18 H18 H H 0 7.603 10.259 4.324 +LQF H19 H19 H H 0 5.934 13.778 16.075 +LQF H20 H20 H H 0 3.708 13.195 15.697 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LQF C2 C[6,6](C[5a,6]N[5a,6]N[5a])(C[6,6]C[6]2)(C[6]N[6]HH){1|C<2>,1|N<2>,2|C<3>,2|C<4>,2|H<1>} +LQF C3 C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6,6]C)(NCH){1|C<3>,1|C<4>,1|H<1>,2|N<2>} +LQF C11 C(C[6]C[6,6]C[6])(N) +LQF C13 C[6](C[6,6]C[5a,6]C[6,6])(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,1|N<2>,1|N<3>,2|H<1>} +LQF C15 C[6](C[6,6]C[6,6]C[6])(C[6]N[6]HH)(H)2{1|C<2>,2|C<3>,2|C<4>} +LQF C16 C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>} +LQF C18 C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>} +LQF C19 C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<4>,1|H<1>} +LQF C20 C[6](C[6]C[6,6]HH)(N[6]C[6]C)(H)2{2|C<3>,2|H<1>} +LQF C21 C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>} +LQF C22 C(C[5a]C[5a]O[5a])(NC[6]H)(H)2 +LQF C23 C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +LQF C24 C[6a](C[6a]C[6a]H)2(CN[6]HH){1|C<3>,2|H<1>} +LQF C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +LQF C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +LQF C27 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +LQF C28 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +LQF C29 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +LQF N1 N[5a,6](C[5a,6]C[6,6]N[5a])(C[5a]N[5a]H)(C[6]C[6]N){1|C<2>,1|C<3>,1|C<4>} +LQF C4 C[5a,6](C[6,6]C[6,6]C[6])(N[5a,6]C[5a]C[6])(N[5a]N[5a]){1|C<3>,1|C<4>,2|N<3>,3|H<1>} +LQF C5 C[6](C[6,6]C[6,6]C[6])(C[6]N[5a,6]N)(CN){2|C<3>,2|C<4>,2|H<1>} +LQF C6 C[6,6](C[6,6]C[5a,6]C[6])(C[6]C[6]HH)(C[6]C[6]C){1|N<2>,3|N<3>,4|H<1>} +LQF N7 N[5a](C[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>} +LQF N8 N[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6]){2|C<3>} +LQF N9 N(C[6]N[5a,6]C[6])(CC[5a]HH)(H) +LQF C10 C[5a](N[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H){1|N<3>,2|C<3>} +LQF N12 N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CC[6a]HH){2|C<3>,2|H<1>} +LQF N14 N(CC[6]) +LQF O17 O[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>} +LQF H1 H(C[6]C[6,6]N[6]H) +LQF H2 H(C[6]C[6,6]N[6]H) +LQF H3 H(C[6]C[6,6]C[6]H) +LQF H4 H(C[6]C[6,6]C[6]H) +LQF H5 H(C[5a]C[5a]2) +LQF H6 H(C[5a]C[5a]O[5a]) +LQF H7 H(C[6]C[6]N[6]H) +LQF H8 H(C[6]C[6]N[6]H) +LQF H9 H(C[5a]C[5a]2) +LQF H10 H(CC[5a]HN) +LQF H11 H(CC[5a]HN) +LQF H12 H(CC[6a]N[6]H) +LQF H13 H(CC[6a]N[6]H) +LQF H14 H(C[6a]C[6a]2) +LQF H15 H(C[6a]C[6a]2) +LQF H16 H(C[6a]C[6a]2) +LQF H17 H(C[6a]C[6a]2) +LQF H18 H(C[6a]C[6a]2) +LQF H19 H(NC[6]C) +LQF H20 H(C[5a]N[5a,6]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LQF C28 C29 SINGLE y 1.376 0.0124 1.376 0.0124 -LQF C27 C29 DOUBLE y 1.376 0.0124 1.376 0.0124 -LQF C25 C28 DOUBLE y 1.386 0.0100 1.386 0.0100 -LQF C26 C27 SINGLE y 1.386 0.0100 1.386 0.0100 -LQF C24 C25 SINGLE y 1.385 0.0100 1.385 0.0100 -LQF C24 C26 DOUBLE y 1.385 0.0100 1.385 0.0100 -LQF C23 C24 SINGLE n 1.509 0.0100 1.509 0.0100 -LQF C23 N12 SINGLE n 1.470 0.0100 1.470 0.0100 -LQF C20 N12 SINGLE n 1.466 0.0100 1.466 0.0100 -LQF C13 N12 SINGLE n 1.462 0.0100 1.462 0.0100 -LQF C15 C20 SINGLE n 1.515 0.0111 1.515 0.0111 -LQF C2 C13 SINGLE n 1.491 0.0200 1.491 0.0200 -LQF C15 C6 SINGLE n 1.508 0.0100 1.508 0.0100 -LQF C2 C6 DOUBLE y 1.353 0.0100 1.353 0.0100 -LQF C2 C4 SINGLE y 1.423 0.0200 1.423 0.0200 -LQF C5 C6 SINGLE y 1.370 0.0200 1.370 0.0200 -LQF C11 N14 TRIPLE n 1.149 0.0200 1.149 0.0200 -LQF C4 N7 DOUBLE y 1.342 0.0200 1.342 0.0200 -LQF N1 C4 SINGLE y 1.376 0.0112 1.376 0.0112 -LQF C11 C5 SINGLE n 1.435 0.0171 1.435 0.0171 -LQF N7 N8 SINGLE y 1.398 0.0143 1.398 0.0143 -LQF C3 C5 DOUBLE y 1.413 0.0200 1.413 0.0200 -LQF C3 N1 SINGLE y 1.400 0.0200 1.400 0.0200 -LQF N1 C10 SINGLE y 1.365 0.0136 1.365 0.0136 -LQF C3 N9 SINGLE n 1.362 0.0200 1.362 0.0200 -LQF N8 C10 DOUBLE y 1.302 0.0108 1.302 0.0108 -LQF C19 O17 SINGLE y 1.374 0.0193 1.374 0.0193 -LQF C16 O17 SINGLE y 1.363 0.0154 1.363 0.0154 -LQF C22 N9 SINGLE n 1.450 0.0100 1.450 0.0100 -LQF C19 C21 DOUBLE y 1.384 0.0200 1.384 0.0200 -LQF C16 C22 SINGLE n 1.485 0.0105 1.485 0.0105 -LQF C16 C18 DOUBLE y 1.337 0.0142 1.337 0.0142 -LQF C18 C21 SINGLE y 1.424 0.0200 1.424 0.0200 -LQF C13 H1 SINGLE n 1.089 0.0100 0.980 0.0174 -LQF C13 H2 SINGLE n 1.089 0.0100 0.980 0.0174 -LQF C15 H3 SINGLE n 1.089 0.0100 0.980 0.0168 -LQF C15 H4 SINGLE n 1.089 0.0100 0.980 0.0168 -LQF C18 H5 SINGLE n 1.082 0.0130 0.951 0.0100 -LQF C19 H6 SINGLE n 1.082 0.0130 0.938 0.0143 -LQF C20 H7 SINGLE n 1.089 0.0100 0.980 0.0143 -LQF C20 H8 SINGLE n 1.089 0.0100 0.980 0.0143 -LQF C21 H9 SINGLE n 1.082 0.0130 0.938 0.0141 -LQF C22 H10 SINGLE n 1.089 0.0100 0.974 0.0200 -LQF C22 H11 SINGLE n 1.089 0.0100 0.974 0.0200 -LQF C23 H12 SINGLE n 1.089 0.0100 0.982 0.0103 -LQF C23 H13 SINGLE n 1.089 0.0100 0.982 0.0103 -LQF C25 H14 SINGLE n 1.082 0.0130 0.944 0.0174 -LQF C26 H15 SINGLE n 1.082 0.0130 0.944 0.0174 -LQF C27 H16 SINGLE n 1.082 0.0130 0.944 0.0175 -LQF C28 H17 SINGLE n 1.082 0.0130 0.944 0.0175 -LQF C29 H18 SINGLE n 1.082 0.0130 0.944 0.0161 -LQF N9 H19 SINGLE n 1.016 0.0100 0.859 0.0200 -LQF C10 H20 SINGLE n 1.082 0.0130 0.942 0.0200 +LQF C28 C29 SINGLE y 1.376 0.0151 1.376 0.0151 +LQF C27 C29 DOUBLE y 1.376 0.0151 1.376 0.0151 +LQF C25 C28 DOUBLE y 1.386 0.0131 1.386 0.0131 +LQF C26 C27 SINGLE y 1.386 0.0131 1.386 0.0131 +LQF C24 C25 SINGLE y 1.390 0.0115 1.390 0.0115 +LQF C24 C26 DOUBLE y 1.390 0.0115 1.390 0.0115 +LQF C23 C24 SINGLE n 1.506 0.0100 1.506 0.0100 +LQF C23 N12 SINGLE n 1.468 0.0100 1.468 0.0100 +LQF C20 N12 SINGLE n 1.468 0.0100 1.468 0.0100 +LQF C13 N12 SINGLE n 1.463 0.0100 1.463 0.0100 +LQF C15 C20 SINGLE n 1.513 0.0105 1.513 0.0105 +LQF C2 C13 SINGLE n 1.503 0.0112 1.503 0.0112 +LQF C15 C6 SINGLE n 1.505 0.0101 1.505 0.0101 +LQF C2 C6 DOUBLE n 1.358 0.0200 1.358 0.0200 +LQF C2 C4 SINGLE n 1.423 0.0200 1.423 0.0200 +LQF C5 C6 SINGLE n 1.366 0.0200 1.366 0.0200 +LQF C11 N14 TRIPLE n 1.144 0.0100 1.144 0.0100 +LQF C4 N7 DOUBLE y 1.355 0.0116 1.355 0.0116 +LQF N1 C4 SINGLE y 1.383 0.0126 1.383 0.0126 +LQF C11 C5 SINGLE n 1.438 0.0144 1.438 0.0144 +LQF N7 N8 SINGLE y 1.363 0.0200 1.363 0.0200 +LQF C3 C5 DOUBLE n 1.416 0.0200 1.416 0.0200 +LQF C3 N1 SINGLE n 1.402 0.0200 1.402 0.0200 +LQF N1 C10 SINGLE y 1.377 0.0100 1.377 0.0100 +LQF C3 N9 SINGLE n 1.337 0.0163 1.337 0.0163 +LQF N8 C10 DOUBLE y 1.315 0.0200 1.315 0.0200 +LQF C19 O17 SINGLE y 1.375 0.0164 1.375 0.0164 +LQF C16 O17 SINGLE y 1.364 0.0146 1.364 0.0146 +LQF C22 N9 SINGLE n 1.465 0.0100 1.465 0.0100 +LQF C19 C21 DOUBLE y 1.385 0.0200 1.385 0.0200 +LQF C16 C22 SINGLE n 1.480 0.0100 1.480 0.0100 +LQF C16 C18 DOUBLE y 1.338 0.0141 1.338 0.0141 +LQF C18 C21 SINGLE y 1.426 0.0172 1.426 0.0172 +LQF C13 H1 SINGLE n 1.092 0.0100 0.982 0.0200 +LQF C13 H2 SINGLE n 1.092 0.0100 0.982 0.0200 +LQF C15 H3 SINGLE n 1.092 0.0100 0.980 0.0133 +LQF C15 H4 SINGLE n 1.092 0.0100 0.980 0.0133 +LQF C18 H5 SINGLE n 1.085 0.0150 0.946 0.0100 +LQF C19 H6 SINGLE n 1.085 0.0150 0.941 0.0200 +LQF C20 H7 SINGLE n 1.092 0.0100 0.956 0.0200 +LQF C20 H8 SINGLE n 1.092 0.0100 0.956 0.0200 +LQF C21 H9 SINGLE n 1.085 0.0150 0.941 0.0191 +LQF C22 H10 SINGLE n 1.092 0.0100 0.972 0.0200 +LQF C22 H11 SINGLE n 1.092 0.0100 0.972 0.0200 +LQF C23 H12 SINGLE n 1.092 0.0100 0.982 0.0141 +LQF C23 H13 SINGLE n 1.092 0.0100 0.982 0.0141 +LQF C25 H14 SINGLE n 1.085 0.0150 0.944 0.0143 +LQF C26 H15 SINGLE n 1.085 0.0150 0.944 0.0143 +LQF C27 H16 SINGLE n 1.085 0.0150 0.944 0.0180 +LQF C28 H17 SINGLE n 1.085 0.0150 0.944 0.0180 +LQF C29 H18 SINGLE n 1.085 0.0150 0.944 0.0170 +LQF N9 H19 SINGLE n 1.013 0.0120 0.870 0.0200 +LQF C10 H20 SINGLE n 1.085 0.0150 0.936 0.0112 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -140,97 +195,98 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LQF C13 C2 C6 122.489 2.42 -LQF C13 C2 C4 119.490 1.50 -LQF C6 C2 C4 118.021 1.58 -LQF C5 C3 N1 119.212 3.00 -LQF C5 C3 N9 121.575 2.44 -LQF N1 C3 N9 119.212 3.00 -LQF N14 C11 C5 177.512 1.74 -LQF N12 C13 C2 110.925 2.07 -LQF N12 C13 H1 109.325 1.50 -LQF N12 C13 H2 109.325 1.50 -LQF C2 C13 H1 108.688 1.50 -LQF C2 C13 H2 108.688 1.50 -LQF H1 C13 H2 108.838 1.50 -LQF C20 C15 C6 112.161 1.76 -LQF C20 C15 H3 109.501 1.50 -LQF C20 C15 H4 109.501 1.50 -LQF C6 C15 H3 109.168 1.50 -LQF C6 C15 H4 109.168 1.50 -LQF H3 C15 H4 107.886 1.50 -LQF O17 C16 C22 117.245 2.17 -LQF O17 C16 C18 109.532 1.50 -LQF C22 C16 C18 133.223 2.31 -LQF C16 C18 C21 106.591 1.50 -LQF C16 C18 H5 126.535 1.50 -LQF C21 C18 H5 126.874 1.50 -LQF O17 C19 C21 110.425 1.50 -LQF O17 C19 H6 123.920 2.84 -LQF C21 C19 H6 125.655 2.87 -LQF N12 C20 C15 110.691 1.50 -LQF N12 C20 H7 109.490 1.50 -LQF N12 C20 H8 109.490 1.50 -LQF C15 C20 H7 109.499 1.50 -LQF C15 C20 H8 109.499 1.50 -LQF H7 C20 H8 108.082 1.50 -LQF C19 C21 C18 106.800 1.50 -LQF C19 C21 H9 126.559 1.50 -LQF C18 C21 H9 126.640 1.50 -LQF N9 C22 C16 112.134 2.60 -LQF N9 C22 H10 108.966 1.50 -LQF N9 C22 H11 108.966 1.50 -LQF C16 C22 H10 108.994 1.50 -LQF C16 C22 H11 108.994 1.50 -LQF H10 C22 H11 107.966 1.50 -LQF C24 C23 N12 113.178 1.54 -LQF C24 C23 H12 109.108 1.50 -LQF C24 C23 H13 109.108 1.50 -LQF N12 C23 H12 108.938 1.50 -LQF N12 C23 H13 108.938 1.50 -LQF H12 C23 H13 107.841 1.50 -LQF C25 C24 C26 118.565 1.50 -LQF C25 C24 C23 120.718 1.50 -LQF C26 C24 C23 120.718 1.50 -LQF C28 C25 C24 120.633 1.50 -LQF C28 C25 H14 119.686 1.50 -LQF C24 C25 H14 119.681 1.50 -LQF C27 C26 C24 120.633 1.50 -LQF C27 C26 H15 119.686 1.50 -LQF C24 C26 H15 119.681 1.50 -LQF C29 C27 C26 120.151 1.50 -LQF C29 C27 H16 119.970 1.50 -LQF C26 C27 H16 119.879 1.50 -LQF C29 C28 C25 120.151 1.50 -LQF C29 C28 H17 119.970 1.50 -LQF C25 C28 H17 119.879 1.50 -LQF C28 C29 C27 119.868 1.50 -LQF C28 C29 H18 120.066 1.50 -LQF C27 C29 H18 120.066 1.50 -LQF C4 N1 C3 109.471 3.00 -LQF C4 N1 C10 107.156 1.50 -LQF C3 N1 C10 125.931 2.87 -LQF C2 C4 N7 126.500 3.00 -LQF C2 C4 N1 121.449 1.50 -LQF N7 C4 N1 112.050 1.50 -LQF C6 C5 C11 121.880 1.50 -LQF C6 C5 C3 119.749 1.98 -LQF C11 C5 C3 118.371 2.38 -LQF C15 C6 C2 121.642 2.42 -LQF C15 C6 C5 119.640 2.34 -LQF C2 C6 C5 118.718 1.88 -LQF C4 N7 N8 108.127 1.50 -LQF N7 N8 C10 107.443 1.50 -LQF C3 N9 C22 124.075 2.03 -LQF C3 N9 H19 115.963 3.00 -LQF C22 N9 H19 114.619 3.00 -LQF N1 C10 N8 110.185 1.50 -LQF N1 C10 H20 124.620 1.50 -LQF N8 C10 H20 125.195 1.50 -LQF C23 N12 C20 111.009 1.50 -LQF C23 N12 C13 111.592 1.98 -LQF C20 N12 C13 111.118 1.85 -LQF C19 O17 C16 106.652 1.50 +LQF C13 C2 C6 121.961 3.00 +LQF C13 C2 C4 118.465 3.00 +LQF C6 C2 C4 119.573 1.50 +LQF C5 C3 N1 119.561 3.00 +LQF C5 C3 N9 122.765 3.00 +LQF N1 C3 N9 117.674 3.00 +LQF N14 C11 C5 180.000 3.00 +LQF N12 C13 C2 110.895 2.60 +LQF N12 C13 H1 108.977 1.50 +LQF N12 C13 H2 108.977 1.50 +LQF C2 C13 H1 109.128 1.50 +LQF C2 C13 H2 109.128 1.50 +LQF H1 C13 H2 108.697 1.50 +LQF C20 C15 C6 109.962 1.66 +LQF C20 C15 H3 110.063 1.62 +LQF C20 C15 H4 110.063 1.62 +LQF C6 C15 H3 109.222 1.50 +LQF C6 C15 H4 109.222 1.50 +LQF H3 C15 H4 107.888 1.50 +LQF O17 C16 C22 115.859 1.50 +LQF O17 C16 C18 109.615 1.50 +LQF C22 C16 C18 134.526 1.50 +LQF C16 C18 C21 106.521 1.50 +LQF C16 C18 H5 126.538 1.50 +LQF C21 C18 H5 126.941 1.50 +LQF O17 C19 C21 110.444 1.50 +LQF O17 C19 H6 123.707 3.00 +LQF C21 C19 H6 125.849 3.00 +LQF N12 C20 C15 110.732 1.50 +LQF N12 C20 H7 109.452 1.50 +LQF N12 C20 H8 109.452 1.50 +LQF C15 C20 H7 109.215 1.50 +LQF C15 C20 H8 109.215 1.50 +LQF H7 C20 H8 108.084 1.50 +LQF C19 C21 C18 106.810 1.50 +LQF C19 C21 H9 126.515 1.50 +LQF C18 C21 H9 126.676 1.50 +LQF N9 C22 C16 112.194 3.00 +LQF N9 C22 H10 109.090 2.61 +LQF N9 C22 H11 109.090 2.61 +LQF C16 C22 H10 110.820 3.00 +LQF C16 C22 H11 110.820 3.00 +LQF H10 C22 H11 104.029 3.00 +LQF C24 C23 N12 113.238 2.34 +LQF C24 C23 H12 109.210 1.50 +LQF C24 C23 H13 109.210 1.50 +LQF N12 C23 H12 108.892 1.50 +LQF N12 C23 H13 108.892 1.50 +LQF H12 C23 H13 107.874 3.00 +LQF C25 C24 C26 118.684 1.50 +LQF C25 C24 C23 120.658 1.61 +LQF C26 C24 C23 120.658 1.61 +LQF C28 C25 C24 120.498 1.50 +LQF C28 C25 H14 119.756 1.50 +LQF C24 C25 H14 119.746 1.50 +LQF C27 C26 C24 120.498 1.50 +LQF C27 C26 H15 119.756 1.50 +LQF C24 C26 H15 119.746 1.50 +LQF C29 C27 C26 120.209 1.50 +LQF C29 C27 H16 119.950 1.50 +LQF C26 C27 H16 119.840 1.50 +LQF C29 C28 C25 120.209 1.50 +LQF C29 C28 H17 119.950 1.50 +LQF C25 C28 H17 119.840 1.50 +LQF C28 C29 C27 119.902 1.50 +LQF C28 C29 H18 120.049 1.50 +LQF C27 C29 H18 120.049 1.50 +LQF C4 N1 C3 120.437 1.58 +LQF C4 N1 C10 107.669 2.73 +LQF C3 N1 C10 131.894 3.00 +LQF C2 C4 N7 131.943 3.00 +LQF C2 C4 N1 119.367 1.50 +LQF N7 C4 N1 108.689 3.00 +LQF C6 C5 C11 120.831 1.50 +LQF C6 C5 C3 121.387 1.50 +LQF C11 C5 C3 117.782 3.00 +LQF C15 C6 C2 121.332 3.00 +LQF C15 C6 C5 118.995 1.50 +LQF C2 C6 C5 119.674 3.00 +LQF C4 N7 N8 107.755 1.50 +LQF N7 N8 C10 107.508 2.11 +LQF C3 N9 C22 125.674 3.00 +LQF C3 N9 H19 117.059 3.00 +LQF C22 N9 H19 117.267 3.00 +LQF N1 C10 N8 108.379 2.69 +LQF N1 C10 H20 125.392 1.50 +LQF N8 C10 H20 126.229 1.67 +LQF C23 N12 C20 110.895 1.57 +LQF C23 N12 C13 111.703 3.00 +LQF C20 N12 C13 111.557 3.00 +LQF C19 O17 C16 106.611 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -241,38 +297,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LQF sp2_sp2_20 C13 C2 C4 N7 0.000 5.0 2 -LQF sp2_sp2_1 C13 C2 C6 C15 0.000 5.0 2 -LQF sp2_sp3_1 C6 C2 C13 N12 0.000 10.0 6 -LQF sp2_sp3_20 C3 N9 C22 C16 120.000 10.0 6 -LQF sp2_sp3_14 C25 C24 C23 N12 -90.000 10.0 6 -LQF sp3_sp3_22 C24 C23 N12 C20 180.000 10.0 3 -LQF const_24 C23 C24 C25 C28 180.000 10.0 2 -LQF const_44 C23 C24 C26 C27 180.000 10.0 2 -LQF const_26 C24 C25 C28 C29 0.000 10.0 2 -LQF const_38 C24 C26 C27 C29 0.000 10.0 2 -LQF const_34 C26 C27 C29 C28 0.000 10.0 2 -LQF const_30 C25 C28 C29 C27 0.000 10.0 2 -LQF const_sp2_sp2_1 C2 C4 N1 C3 0.000 5.0 2 -LQF const_46 N8 C10 N1 C4 0.000 10.0 2 -LQF const_sp2_sp2_6 C2 C4 N7 N8 180.000 5.0 2 -LQF sp2_sp2_15 N9 C3 N1 C4 180.000 5.0 2 -LQF sp2_sp2_12 N9 C3 C5 C11 0.000 5.0 2 -LQF sp2_sp2_21 C5 C3 N9 C22 180.000 5.0 2 -LQF sp2_sp2_8 C11 C5 C6 C15 0.000 5.0 2 -LQF const_sp2_sp2_7 C4 N7 N8 C10 0.000 5.0 2 -LQF const_sp2_sp2_8 N1 C10 N8 N7 0.000 5.0 2 -LQF other_tor_1 N14 C11 C5 C6 90.000 10.0 1 -LQF sp3_sp3_2 C2 C13 N12 C23 60.000 10.0 3 -LQF sp2_sp3_7 C2 C6 C15 C20 0.000 10.0 6 -LQF sp3_sp3_13 C6 C15 C20 N12 -60.000 10.0 3 -LQF sp2_sp3_26 O17 C16 C22 N9 -90.000 10.0 6 -LQF const_11 C22 C16 O17 C19 180.000 10.0 2 -LQF const_52 C22 C16 C18 C21 180.000 10.0 2 -LQF const_18 C16 C18 C21 C19 0.000 10.0 2 -LQF const_12 C21 C19 O17 C16 0.000 10.0 2 -LQF const_14 O17 C19 C21 C18 0.000 10.0 2 -LQF sp3_sp3_8 C15 C20 N12 C23 180.000 10.0 3 +LQF sp2_sp2_1 C13 C2 C4 N7 0.000 5.0 1 +LQF sp2_sp2_2 C13 C2 C6 C15 0.000 5.0 1 +LQF sp2_sp3_1 C6 C2 C13 N12 0.000 20.0 6 +LQF sp2_sp3_2 C3 N9 C22 C16 120.000 20.0 6 +LQF sp2_sp3_3 C25 C24 C23 N12 -90.000 20.0 6 +LQF sp3_sp3_1 C24 C23 N12 C20 -60.000 10.0 3 +LQF const_0 C23 C24 C25 C28 180.000 0.0 1 +LQF const_1 C23 C24 C26 C27 180.000 0.0 1 +LQF const_2 C24 C25 C28 C29 0.000 0.0 1 +LQF const_3 C24 C26 C27 C29 0.000 0.0 1 +LQF const_4 C26 C27 C29 C28 0.000 0.0 1 +LQF const_5 C25 C28 C29 C27 0.000 0.0 1 +LQF const_6 C2 C4 N1 C3 0.000 0.0 1 +LQF const_7 N8 C10 N1 C4 0.000 0.0 1 +LQF const_8 C2 C4 N7 N8 180.000 0.0 1 +LQF sp2_sp2_3 N9 C3 N1 C4 180.000 5.0 1 +LQF sp2_sp2_4 N9 C3 C5 C11 0.000 5.0 1 +LQF sp2_sp2_5 C5 C3 N9 C22 180.000 5.0 2 +LQF sp2_sp2_6 C11 C5 C6 C15 0.000 5.0 1 +LQF const_9 C4 N7 N8 C10 0.000 0.0 1 +LQF const_10 N1 C10 N8 N7 0.000 0.0 1 +LQF sp3_sp3_2 C2 C13 N12 C23 60.000 10.0 3 +LQF sp2_sp3_4 C2 C6 C15 C20 0.000 20.0 6 +LQF sp3_sp3_3 C6 C15 C20 N12 -60.000 10.0 3 +LQF sp2_sp3_5 O17 C16 C22 N9 -90.000 20.0 6 +LQF const_11 C22 C16 O17 C19 180.000 0.0 1 +LQF const_12 C22 C16 C18 C21 180.000 0.0 1 +LQF const_13 C16 C18 C21 C19 0.000 0.0 1 +LQF const_14 C21 C19 O17 C16 0.000 0.0 1 +LQF const_15 O17 C19 C21 C18 0.000 0.0 1 +LQF sp3_sp3_4 C15 C20 N12 C23 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -281,65 +337,116 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -LQF chir_1 N12 C13 C23 C20 negative +LQF chir_1 N12 C13 C23 C20 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -LQF plan-1 C10 0.020 -LQF plan-1 C11 0.020 -LQF plan-1 C13 0.020 -LQF plan-1 C15 0.020 -LQF plan-1 C2 0.020 -LQF plan-1 C3 0.020 -LQF plan-1 C4 0.020 -LQF plan-1 C5 0.020 -LQF plan-1 C6 0.020 -LQF plan-1 H20 0.020 -LQF plan-1 N1 0.020 -LQF plan-1 N7 0.020 -LQF plan-1 N8 0.020 -LQF plan-1 N9 0.020 -LQF plan-2 C23 0.020 -LQF plan-2 C24 0.020 -LQF plan-2 C25 0.020 -LQF plan-2 C26 0.020 -LQF plan-2 C27 0.020 -LQF plan-2 C28 0.020 -LQF plan-2 C29 0.020 -LQF plan-2 H14 0.020 -LQF plan-2 H15 0.020 -LQF plan-2 H16 0.020 -LQF plan-2 H17 0.020 -LQF plan-2 H18 0.020 -LQF plan-3 C16 0.020 -LQF plan-3 C18 0.020 -LQF plan-3 C19 0.020 -LQF plan-3 C21 0.020 -LQF plan-3 C22 0.020 -LQF plan-3 H5 0.020 -LQF plan-3 H6 0.020 -LQF plan-3 H9 0.020 -LQF plan-3 O17 0.020 +LQF plan-1 C23 0.020 +LQF plan-1 C24 0.020 +LQF plan-1 C25 0.020 +LQF plan-1 C26 0.020 +LQF plan-1 C27 0.020 +LQF plan-1 C28 0.020 +LQF plan-1 C29 0.020 +LQF plan-1 H14 0.020 +LQF plan-1 H15 0.020 +LQF plan-1 H16 0.020 +LQF plan-1 H17 0.020 +LQF plan-1 H18 0.020 +LQF plan-2 C10 0.020 +LQF plan-2 C2 0.020 +LQF plan-2 C3 0.020 +LQF plan-2 C4 0.020 +LQF plan-2 H20 0.020 +LQF plan-2 N1 0.020 +LQF plan-2 N7 0.020 +LQF plan-2 N8 0.020 +LQF plan-3 C16 0.020 +LQF plan-3 C18 0.020 +LQF plan-3 C19 0.020 +LQF plan-3 C21 0.020 +LQF plan-3 C22 0.020 +LQF plan-3 H5 0.020 +LQF plan-3 H6 0.020 +LQF plan-3 H9 0.020 +LQF plan-3 O17 0.020 +LQF plan-4 C13 0.020 +LQF plan-4 C2 0.020 +LQF plan-4 C4 0.020 +LQF plan-4 C6 0.020 +LQF plan-5 C3 0.020 +LQF plan-5 C5 0.020 +LQF plan-5 N1 0.020 +LQF plan-5 N9 0.020 +LQF plan-6 C11 0.020 +LQF plan-6 C3 0.020 +LQF plan-6 C5 0.020 +LQF plan-6 C6 0.020 +LQF plan-7 C15 0.020 +LQF plan-7 C2 0.020 +LQF plan-7 C5 0.020 +LQF plan-7 C6 0.020 +LQF plan-8 C22 0.020 +LQF plan-8 C3 0.020 +LQF plan-8 H19 0.020 +LQF plan-8 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LQF ring-1 C2 NO +LQF ring-1 C3 NO +LQF ring-1 N1 NO +LQF ring-1 C4 NO +LQF ring-1 C5 NO +LQF ring-1 C6 NO +LQF ring-2 C2 NO +LQF ring-2 C13 NO +LQF ring-2 C15 NO +LQF ring-2 C20 NO +LQF ring-2 C6 NO +LQF ring-2 N12 NO +LQF ring-3 C24 YES +LQF ring-3 C25 YES +LQF ring-3 C26 YES +LQF ring-3 C27 YES +LQF ring-3 C28 YES +LQF ring-3 C29 YES +LQF ring-4 N1 YES +LQF ring-4 C4 YES +LQF ring-4 N7 YES +LQF ring-4 N8 YES +LQF ring-4 C10 YES +LQF ring-5 C16 YES +LQF ring-5 C18 YES +LQF ring-5 C19 YES +LQF ring-5 C21 YES +LQF ring-5 O17 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -LQF InChI InChI 1.03 InChI=1S/C22H20N6O/c23-11-19-18-8-9-27(13-16-5-2-1-3-6-16)14-20(18)22-26-25-15-28(22)21(19)24-12-17-7-4-10-29-17/h1-7,10,15,24H,8-9,12-14H2 -LQF InChIKey InChI 1.03 QBTUKQKTXYTWPD-UHFFFAOYSA-N -LQF SMILES_CANONICAL CACTVS 3.385 N#Cc1c2CCN(Cc3ccccc3)Cc2c4nncn4c1NCc5occc5 -LQF SMILES CACTVS 3.385 N#Cc1c2CCN(Cc3ccccc3)Cc2c4nncn4c1NCc5occc5 -LQF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1ccc(cc1)CN2CCc3c(c4nncn4c(c3C#N)NCc5ccco5)C2 -LQF SMILES "OpenEye OEToolkits" 2.0.6 c1ccc(cc1)CN2CCc3c(c4nncn4c(c3C#N)NCc5ccco5)C2 +LQF InChI InChI 1.03 "InChI=1S/C22H20N6O/c23-11-19-18-8-9-27(13-16-5-2-1-3-6-16)14-20(18)22-26-25-15-28(22)21(19)24-12-17-7-4-10-29-17/h1-7,10,15,24H,8-9,12-14H2" +LQF InChIKey InChI 1.03 QBTUKQKTXYTWPD-UHFFFAOYSA-N +LQF SMILES_CANONICAL CACTVS 3.385 "N#Cc1c2CCN(Cc3ccccc3)Cc2c4nncn4c1NCc5occc5" +LQF SMILES CACTVS 3.385 "N#Cc1c2CCN(Cc3ccccc3)Cc2c4nncn4c1NCc5occc5" +LQF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CN2CCc3c(c4nncn4c(c3C#N)NCc5ccco5)C2" +LQF SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CN2CCc3c(c4nncn4c(c3C#N)NCc5ccco5)C2" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -LQF acedrg 243 "dictionary generator" -LQF acedrg_database 11 "data source" -LQF rdkit 2017.03.2 "Chemoinformatics tool" -LQF refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LQF acedrg 326 "dictionary generator" +LQF acedrg_database 12 "data source" +LQF rdkit 2023.03.3 "Chemoinformatics tool" +LQF servalcat 0.4.120 'optimization tool' diff --git a/l/LQG.cif b/l/LQG.cif index 7f589f77e..114fd1d7a 100644 --- a/l/LQG.cif +++ b/l/LQG.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,85 +7,119 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -LQG LQG 5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile NON-POLYMER 27 18 . -# +LQG LQG "5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile" NON-POLYMER 27 18 . + data_comp_LQG -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LQG C1 C CR6 0 32.972 77.455 -5.346 -LQG C2 C CR16 0 33.361 78.705 -5.841 -LQG C3 C CR16 0 34.264 78.820 -6.882 -LQG C11 C CR15 0 28.750 75.099 -5.375 -LQG N N NSP 0 31.313 77.376 -3.366 -LQG C C CSP 0 32.035 77.422 -4.260 -LQG C6 C CR6 0 33.516 76.247 -5.941 -LQG N3 N NT 0 34.459 76.391 -6.996 -LQG C5 C CR15 0 35.143 75.494 -7.765 -LQG N2 N NRD5 0 35.881 76.127 -8.635 -LQG N1 N NRD5 0 35.680 77.504 -8.458 -LQG C4 C CR56 0 34.807 77.640 -7.460 -LQG N4 N NT1 0 33.269 74.924 -5.581 -LQG C7 C CH2 0 32.210 74.366 -4.757 -LQG C8 C CR5 0 30.868 74.510 -5.378 -LQG O O O2 0 29.884 75.067 -4.608 -LQG C10 C CR15 0 29.020 74.568 -6.612 -LQG C9 C CR15 0 30.392 74.194 -6.592 -LQG H1 H H 0 33.005 79.489 -5.462 -LQG H2 H H 0 34.517 79.664 -7.206 -LQG H3 H H 0 27.924 75.436 -5.086 -LQG H4 H H 0 35.095 74.558 -7.669 -LQG H5 H H 0 33.972 74.432 -5.536 -LQG H6 H H 0 32.214 74.796 -3.887 -LQG H7 H H 0 32.390 73.419 -4.619 -LQG H8 H H 0 28.420 74.471 -7.326 -LQG H9 H H 0 30.883 73.795 -7.303 +LQG C1 C1 C CR6 0 -1.328 -0.131 1.619 +LQG C2 C2 C CR16 0 -2.468 -0.894 1.887 +LQG C3 C3 C CR16 0 -3.301 -1.289 0.866 +LQG C11 C4 C CR15 0 4.371 0.493 -0.865 +LQG N N1 N NSP 0 0.134 0.441 3.661 +LQG C C5 C CSP 0 -0.516 0.187 2.754 +LQG C6 C6 C CR6 0 -1.012 0.294 0.274 +LQG N3 N2 N NH0 0 -1.887 -0.155 -0.790 +LQG C5 C7 C CR15 0 -1.962 -0.026 -2.163 +LQG N2 N3 N N20 0 -3.018 -0.664 -2.624 +LQG N1 N4 N N20 0 -3.678 -1.229 -1.583 +LQG C4 C8 C CR56 0 -3.011 -0.932 -0.469 +LQG N4 N5 N NH1 0 0.108 1.053 0.078 +LQG C7 C9 C CH2 0 0.933 1.455 -1.068 +LQG C8 C10 C CR5 0 2.195 0.684 -1.132 +LQG O O1 O O 0 3.317 1.361 -0.738 +LQG C10 C11 C CR15 0 3.914 -0.715 -1.331 +LQG C9 C12 C CR15 0 2.506 -0.571 -1.497 +LQG H1 H1 H H 0 -2.677 -1.145 2.772 +LQG H2 H2 H H 0 -4.063 -1.795 1.050 +LQG H3 H3 H H 0 5.263 0.710 -0.658 +LQG H4 H4 H H 0 -1.353 0.442 -2.694 +LQG H5 H5 H H 0 0.417 1.442 0.788 +LQG H6 H6 H H 0 1.122 2.406 -0.992 +LQG H7 H7 H H 0 0.445 1.394 -1.896 +LQG H8 H8 H H 0 4.429 -1.483 -1.506 +LQG H9 H9 H H 0 1.903 -1.231 -1.805 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LQG C1 C[6](C[6]N[5a,6]N)(C[6]C[6]H)(CN){1|H<1>,2|C<3>} +LQG C2 C[6](C[6]C[5a,6]H)(C[6]C[6]C)(H){1|N<2>,2|N<3>} +LQG C3 C[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]H)(H){1|C<2>,1|N<2>,2|C<3>} +LQG C11 C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<4>,1|H<1>} +LQG N N(CC[6]) +LQG C C(C[6]C[6]2)(N) +LQG C6 C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]C)(NCH){1|C<3>,2|H<1>,2|N<2>} +LQG N3 N[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]N){1|C<2>,1|C<3>,1|H<1>} +LQG C5 C[5a](N[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H){1|N<3>,2|C<3>} +LQG N2 N[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6]){2|C<3>} +LQG N1 N[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a]){2|C<3>,2|H<1>} +LQG C4 C[5a,6](N[5a,6]C[5a]C[6])(N[5a]N[5a])(C[6]C[6]H){1|C<3>,1|N<3>,2|H<1>} +LQG N4 N(C[6]N[5a,6]C[6])(CC[5a]HH)(H) +LQG C7 C(C[5a]C[5a]O[5a])(NC[6]H)(H)2 +LQG C8 C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>} +LQG O O[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>} +LQG C10 C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>} +LQG C9 C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>} +LQG H1 H(C[6]C[6]2) +LQG H2 H(C[6]C[5a,6]C[6]) +LQG H3 H(C[5a]C[5a]O[5a]) +LQG H4 H(C[5a]N[5a,6]N[5a]) +LQG H5 H(NC[6]C) +LQG H6 H(CC[5a]HN) +LQG H7 H(CC[5a]HN) +LQG H8 H(C[5a]C[5a]2) +LQG H9 H(C[5a]C[5a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LQG N2 N1 SINGLE y 1.398 0.0143 1.398 0.0143 -LQG C5 N2 DOUBLE y 1.302 0.0108 1.302 0.0108 -LQG N1 C4 DOUBLE y 1.334 0.0200 1.334 0.0200 -LQG N3 C5 SINGLE y 1.365 0.0136 1.365 0.0136 -LQG N3 C4 SINGLE y 1.380 0.0168 1.380 0.0168 -LQG C3 C4 SINGLE y 1.416 0.0189 1.416 0.0189 -LQG C6 N3 SINGLE y 1.400 0.0200 1.400 0.0200 -LQG C2 C3 DOUBLE y 1.370 0.0200 1.370 0.0200 -LQG C10 C9 SINGLE y 1.424 0.0200 1.424 0.0200 -LQG C11 C10 DOUBLE y 1.384 0.0200 1.384 0.0200 -LQG C8 C9 DOUBLE y 1.337 0.0142 1.337 0.0142 -LQG C6 N4 SINGLE n 1.362 0.0200 1.362 0.0200 -LQG C1 C6 DOUBLE y 1.413 0.0200 1.413 0.0200 -LQG N4 C7 SINGLE n 1.450 0.0100 1.450 0.0100 -LQG C1 C2 SINGLE y 1.395 0.0102 1.395 0.0102 -LQG C11 O SINGLE y 1.374 0.0193 1.374 0.0193 -LQG C8 O SINGLE y 1.363 0.0154 1.363 0.0154 -LQG C7 C8 SINGLE n 1.485 0.0105 1.485 0.0105 -LQG C1 C SINGLE n 1.435 0.0100 1.435 0.0100 -LQG N C TRIPLE n 1.149 0.0200 1.149 0.0200 -LQG C2 H1 SINGLE n 1.082 0.0130 0.940 0.0200 -LQG C3 H2 SINGLE n 1.082 0.0130 0.939 0.0160 -LQG C11 H3 SINGLE n 1.082 0.0130 0.938 0.0143 -LQG C5 H4 SINGLE n 1.082 0.0130 0.942 0.0200 -LQG N4 H5 SINGLE n 1.016 0.0100 0.859 0.0200 -LQG C7 H6 SINGLE n 1.089 0.0100 0.974 0.0200 -LQG C7 H7 SINGLE n 1.089 0.0100 0.974 0.0200 -LQG C10 H8 SINGLE n 1.082 0.0130 0.938 0.0141 -LQG C9 H9 SINGLE n 1.082 0.0130 0.951 0.0100 +LQG N2 N1 SINGLE y 1.363 0.0200 1.363 0.0200 +LQG C5 N2 DOUBLE y 1.315 0.0200 1.315 0.0200 +LQG N1 C4 DOUBLE y 1.339 0.0200 1.339 0.0200 +LQG N3 C5 SINGLE y 1.377 0.0100 1.377 0.0100 +LQG N3 C4 SINGLE y 1.398 0.0127 1.398 0.0127 +LQG C3 C4 SINGLE n 1.412 0.0100 1.412 0.0100 +LQG C6 N3 SINGLE n 1.402 0.0200 1.402 0.0200 +LQG C2 C3 DOUBLE n 1.376 0.0169 1.376 0.0169 +LQG C10 C9 SINGLE y 1.426 0.0172 1.426 0.0172 +LQG C11 C10 DOUBLE y 1.385 0.0200 1.385 0.0200 +LQG C8 C9 DOUBLE y 1.338 0.0141 1.338 0.0141 +LQG C6 N4 SINGLE n 1.337 0.0163 1.337 0.0163 +LQG C1 C6 DOUBLE n 1.403 0.0195 1.403 0.0195 +LQG N4 C7 SINGLE n 1.465 0.0100 1.465 0.0100 +LQG C1 C2 SINGLE n 1.391 0.0188 1.391 0.0188 +LQG C11 O SINGLE y 1.375 0.0164 1.375 0.0164 +LQG C8 O SINGLE y 1.364 0.0146 1.364 0.0146 +LQG C7 C8 SINGLE n 1.480 0.0100 1.480 0.0100 +LQG C1 C SINGLE n 1.429 0.0100 1.429 0.0100 +LQG N C TRIPLE n 1.144 0.0100 1.144 0.0100 +LQG C2 H1 SINGLE n 1.085 0.0150 0.942 0.0200 +LQG C3 H2 SINGLE n 1.085 0.0150 0.933 0.0106 +LQG C11 H3 SINGLE n 1.085 0.0150 0.941 0.0200 +LQG C5 H4 SINGLE n 1.085 0.0150 0.936 0.0112 +LQG N4 H5 SINGLE n 1.013 0.0120 0.870 0.0200 +LQG C7 H6 SINGLE n 1.092 0.0100 0.972 0.0200 +LQG C7 H7 SINGLE n 1.092 0.0100 0.972 0.0200 +LQG C10 H8 SINGLE n 1.085 0.0150 0.941 0.0191 +LQG C9 H9 SINGLE n 1.085 0.0150 0.946 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -94,52 +127,53 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LQG C6 C1 C2 119.393 1.50 -LQG C6 C1 C 120.026 2.38 -LQG C2 C1 C 120.581 1.50 -LQG C3 C2 C1 119.607 1.50 -LQG C3 C2 H1 119.732 1.50 -LQG C1 C2 H1 120.662 1.50 -LQG C4 C3 C2 117.894 1.55 -LQG C4 C3 H2 120.872 1.50 -LQG C2 C3 H2 121.235 1.50 -LQG C10 C11 O 110.425 1.50 -LQG C10 C11 H3 125.655 2.87 -LQG O C11 H3 123.920 2.84 -LQG C1 C N 177.512 1.74 -LQG N3 C6 N4 119.212 3.00 -LQG N3 C6 C1 119.212 3.00 -LQG N4 C6 C1 121.575 2.44 -LQG C5 N3 C4 107.156 1.50 -LQG C5 N3 C6 125.931 2.87 -LQG C4 N3 C6 109.471 3.00 -LQG N2 C5 N3 110.185 1.50 -LQG N2 C5 H4 125.195 1.50 -LQG N3 C5 H4 124.620 1.50 -LQG N1 N2 C5 107.443 1.50 -LQG N2 N1 C4 106.783 1.50 -LQG N1 C4 N3 110.467 1.50 -LQG N1 C4 C3 129.516 2.11 -LQG N3 C4 C3 120.017 1.50 -LQG C6 N4 C7 124.075 2.03 -LQG C6 N4 H5 115.963 3.00 -LQG C7 N4 H5 114.619 3.00 -LQG N4 C7 C8 112.134 2.60 -LQG N4 C7 H6 108.966 1.50 -LQG N4 C7 H7 108.966 1.50 -LQG C8 C7 H6 108.994 1.50 -LQG C8 C7 H7 108.994 1.50 -LQG H6 C7 H7 107.966 1.50 -LQG C9 C8 O 109.532 1.50 -LQG C9 C8 C7 133.223 2.31 -LQG O C8 C7 117.245 2.17 -LQG C11 O C8 106.652 1.50 -LQG C9 C10 C11 106.800 1.50 -LQG C9 C10 H8 126.640 1.50 -LQG C11 C10 H8 126.559 1.50 -LQG C10 C9 C8 106.591 1.50 -LQG C10 C9 H9 126.874 1.50 -LQG C8 C9 H9 126.535 1.50 +LQG C6 C1 C2 119.946 3.00 +LQG C6 C1 C 120.090 3.00 +LQG C2 C1 C 119.965 2.38 +LQG C3 C2 C1 119.883 1.90 +LQG C3 C2 H1 119.516 1.50 +LQG C1 C2 H1 120.601 1.50 +LQG C4 C3 C2 119.653 1.50 +LQG C4 C3 H2 119.817 1.50 +LQG C2 C3 H2 120.529 1.50 +LQG C10 C11 O 110.444 1.50 +LQG C10 C11 H3 125.849 3.00 +LQG O C11 H3 123.707 3.00 +LQG C1 C N 180.000 3.00 +LQG N3 C6 N4 117.443 3.00 +LQG N3 C6 C1 120.022 3.00 +LQG N4 C6 C1 122.535 3.00 +LQG C5 N3 C4 107.673 2.73 +LQG C5 N3 C6 131.396 3.00 +LQG C4 N3 C6 120.931 3.00 +LQG N2 C5 N3 108.382 2.69 +LQG N2 C5 H4 126.227 1.67 +LQG N3 C5 H4 125.390 1.50 +LQG N1 N2 C5 107.511 2.11 +LQG N2 N1 C4 107.740 1.50 +LQG N1 C4 N3 108.693 3.00 +LQG N1 C4 C3 131.741 3.00 +LQG N3 C4 C3 119.566 3.00 +LQG C6 N4 C7 125.674 3.00 +LQG C6 N4 H5 117.059 3.00 +LQG C7 N4 H5 117.267 3.00 +LQG N4 C7 C8 112.194 3.00 +LQG N4 C7 H6 109.090 2.61 +LQG N4 C7 H7 109.090 2.61 +LQG C8 C7 H6 110.820 3.00 +LQG C8 C7 H7 110.820 3.00 +LQG H6 C7 H7 104.029 3.00 +LQG C9 C8 O 109.615 1.50 +LQG C9 C8 C7 134.526 1.50 +LQG O C8 C7 115.859 1.50 +LQG C11 O C8 106.611 1.50 +LQG C9 C10 C11 106.810 1.50 +LQG C9 C10 H8 126.676 1.50 +LQG C11 C10 H8 126.515 1.50 +LQG C10 C9 C8 106.521 1.50 +LQG C10 C9 H9 126.941 1.50 +LQG C8 C9 H9 126.538 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -150,71 +184,109 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LQG sp2_sp2_23 C C1 C2 C3 180.000 5.0 2 -LQG other_tor_1 N C C1 C6 90.000 10.0 1 -LQG sp2_sp2_4 C C1 C6 N4 0.000 5.0 2 -LQG const_26 N3 C4 N1 N2 0.000 10.0 2 -LQG sp2_sp3_2 C6 N4 C7 C8 120.000 10.0 6 -LQG sp2_sp3_8 C9 C8 C7 N4 -90.000 10.0 6 -LQG const_14 C7 C8 O C11 180.000 10.0 2 -LQG const_11 C7 C8 C9 C10 180.000 10.0 2 -LQG const_sp2_sp2_5 C11 C10 C9 C8 0.000 5.0 2 -LQG sp2_sp2_13 C1 C2 C3 C4 0.000 5.0 2 -LQG sp2_sp2_10 C2 C3 C4 N1 180.000 5.0 2 -LQG const_28 C10 C11 O C8 0.000 10.0 2 -LQG const_sp2_sp2_1 C9 C10 C11 O 0.000 5.0 2 -LQG sp2_sp2_17 N3 C6 N4 C7 180.000 5.0 2 -LQG sp2_sp2_8 N4 C6 N3 C5 0.000 5.0 2 -LQG const_15 N1 C4 N3 C5 0.000 10.0 2 -LQG const_19 N2 C5 N3 C4 0.000 10.0 2 -LQG const_23 N3 C5 N2 N1 0.000 10.0 2 -LQG const_25 C4 N1 N2 C5 0.000 10.0 2 +LQG sp2_sp2_1 C C1 C2 C3 180.000 5.0 1 +LQG sp2_sp2_2 C C1 C6 N4 0.000 5.0 1 +LQG const_0 N3 C4 N1 N2 0.000 0.0 1 +LQG sp2_sp3_1 C6 N4 C7 C8 120.000 20.0 6 +LQG sp2_sp3_2 C9 C8 C7 N4 -90.000 20.0 6 +LQG const_1 C7 C8 O C11 180.000 0.0 1 +LQG const_2 C7 C8 C9 C10 180.000 0.0 1 +LQG const_3 C11 C10 C9 C8 0.000 0.0 1 +LQG sp2_sp2_3 C1 C2 C3 C4 0.000 5.0 1 +LQG sp2_sp2_4 C2 C3 C4 N1 180.000 5.0 1 +LQG const_4 C10 C11 O C8 0.000 0.0 1 +LQG const_5 C9 C10 C11 O 0.000 0.0 1 +LQG sp2_sp2_5 N3 C6 N4 C7 180.000 5.0 2 +LQG sp2_sp2_6 N4 C6 N3 C5 0.000 5.0 1 +LQG const_6 N1 C4 N3 C5 0.000 0.0 1 +LQG const_7 N2 C5 N3 C4 0.000 0.0 1 +LQG const_8 N3 C5 N2 N1 0.000 0.0 1 +LQG const_9 C4 N1 N2 C5 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -LQG plan-1 C 0.020 -LQG plan-1 C1 0.020 -LQG plan-1 C2 0.020 -LQG plan-1 C3 0.020 -LQG plan-1 C4 0.020 -LQG plan-1 C5 0.020 -LQG plan-1 C6 0.020 -LQG plan-1 H1 0.020 -LQG plan-1 H2 0.020 -LQG plan-1 H4 0.020 -LQG plan-1 N1 0.020 -LQG plan-1 N2 0.020 -LQG plan-1 N3 0.020 -LQG plan-1 N4 0.020 -LQG plan-2 C10 0.020 -LQG plan-2 C11 0.020 -LQG plan-2 C7 0.020 -LQG plan-2 C8 0.020 -LQG plan-2 C9 0.020 -LQG plan-2 H3 0.020 -LQG plan-2 H8 0.020 -LQG plan-2 H9 0.020 -LQG plan-2 O 0.020 +LQG plan-1 C3 0.020 +LQG plan-1 C4 0.020 +LQG plan-1 C5 0.020 +LQG plan-1 C6 0.020 +LQG plan-1 H4 0.020 +LQG plan-1 N1 0.020 +LQG plan-1 N2 0.020 +LQG plan-1 N3 0.020 +LQG plan-2 C10 0.020 +LQG plan-2 C11 0.020 +LQG plan-2 C7 0.020 +LQG plan-2 C8 0.020 +LQG plan-2 C9 0.020 +LQG plan-2 H3 0.020 +LQG plan-2 H8 0.020 +LQG plan-2 H9 0.020 +LQG plan-2 O 0.020 +LQG plan-3 C 0.020 +LQG plan-3 C1 0.020 +LQG plan-3 C2 0.020 +LQG plan-3 C6 0.020 +LQG plan-4 C1 0.020 +LQG plan-4 C2 0.020 +LQG plan-4 C3 0.020 +LQG plan-4 H1 0.020 +LQG plan-5 C2 0.020 +LQG plan-5 C3 0.020 +LQG plan-5 C4 0.020 +LQG plan-5 H2 0.020 +LQG plan-6 C1 0.020 +LQG plan-6 C6 0.020 +LQG plan-6 N3 0.020 +LQG plan-6 N4 0.020 +LQG plan-7 C6 0.020 +LQG plan-7 C7 0.020 +LQG plan-7 H5 0.020 +LQG plan-7 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LQG ring-1 C1 NO +LQG ring-1 C2 NO +LQG ring-1 C3 NO +LQG ring-1 C6 NO +LQG ring-1 N3 NO +LQG ring-1 C4 NO +LQG ring-2 N3 YES +LQG ring-2 C5 YES +LQG ring-2 N2 YES +LQG ring-2 N1 YES +LQG ring-2 C4 YES +LQG ring-3 C11 YES +LQG ring-3 C8 YES +LQG ring-3 O YES +LQG ring-3 C10 YES +LQG ring-3 C9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -LQG InChI InChI 1.03 InChI=1S/C12H9N5O/c13-6-9-3-4-11-16-15-8-17(11)12(9)14-7-10-2-1-5-18-10/h1-5,8,14H,7H2 -LQG InChIKey InChI 1.03 HNQBUBGQBZCBSB-UHFFFAOYSA-N -LQG SMILES_CANONICAL CACTVS 3.385 N#Cc1ccc2nncn2c1NCc3occc3 -LQG SMILES CACTVS 3.385 N#Cc1ccc2nncn2c1NCc3occc3 -LQG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc(oc1)CNc2c(ccc3n2cnn3)C#N -LQG SMILES "OpenEye OEToolkits" 2.0.6 c1cc(oc1)CNc2c(ccc3n2cnn3)C#N +LQG InChI InChI 1.03 "InChI=1S/C12H9N5O/c13-6-9-3-4-11-16-15-8-17(11)12(9)14-7-10-2-1-5-18-10/h1-5,8,14H,7H2" +LQG InChIKey InChI 1.03 HNQBUBGQBZCBSB-UHFFFAOYSA-N +LQG SMILES_CANONICAL CACTVS 3.385 N#Cc1ccc2nncn2c1NCc3occc3 +LQG SMILES CACTVS 3.385 N#Cc1ccc2nncn2c1NCc3occc3 +LQG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(oc1)CNc2c(ccc3n2cnn3)C#N" +LQG SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(oc1)CNc2c(ccc3n2cnn3)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -LQG acedrg 243 "dictionary generator" -LQG acedrg_database 11 "data source" -LQG rdkit 2017.03.2 "Chemoinformatics tool" -LQG refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LQG acedrg 326 "dictionary generator" +LQG acedrg_database 12 "data source" +LQG rdkit 2023.03.3 "Chemoinformatics tool" +LQG servalcat 0.4.120 'optimization tool' diff --git a/l/LR7.cif b/l/LR7.cif index 6fd2dc767..98dc07b98 100644 --- a/l/LR7.cif +++ b/l/LR7.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,175 +7,254 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -LR7 LR7 "[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R},6~{R})-3-(hex-5-ynoylamino)-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl] hydrogen phosphate" NON-POLYMER 72 43 . -# +LR7 LR7 "[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R},6~{R})-3-(hex-5-ynoylamino)-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl] hydrogen phosphate" NON-POLYMER 72 43 . + data_comp_LR7 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LR7 O4 O O 0 -8.124 41.070 -51.108 -LR7 C4 C CR6 0 -8.815 42.000 -50.692 -LR7 N3 N NR6 0 -8.205 43.179 -50.300 -LR7 C2 C CR6 0 -8.818 44.313 -49.814 -LR7 O2 O O 0 -8.168 45.302 -49.498 -LR7 C5 C CR16 0 -10.245 41.994 -50.565 -LR7 C6 C CR16 0 -10.874 43.086 -50.096 -LR7 N1 N NR6 0 -10.205 44.232 -49.715 -LR7 C1B C CH1 0 -10.956 45.410 -49.205 -LR7 C2B C CH1 0 -11.818 46.076 -50.286 -LR7 "O2'" O OH1 0 -11.643 47.477 -50.229 -LR7 C3B C CH1 0 -13.239 45.637 -49.904 -LR7 O3B O OH1 0 -14.236 46.573 -50.294 -LR7 O4B O O2 0 -11.815 44.990 -48.164 -LR7 C4B C CH1 0 -13.136 45.546 -48.377 -LR7 C5B C CH2 0 -14.176 44.700 -47.682 -LR7 O5B O O2 0 -14.037 43.315 -48.089 -LR7 PA P P 0 -15.158 42.267 -47.620 -LR7 O1A O OP -1 -15.552 42.562 -46.211 -LR7 O2A O O 0 -16.233 42.199 -48.653 -LR7 O3A O O2 0 -14.330 40.893 -47.650 -LR7 PB P P 0 -13.441 40.123 -46.558 -LR7 O1B O O 0 -14.210 40.016 -45.283 -LR7 O2B O OP -1 -12.919 38.863 -47.164 -LR7 "O1'" O O2 0 -12.226 41.152 -46.356 -LR7 "C1'" C CH1 0 -11.203 40.949 -45.414 -LR7 "O5'" O O2 0 -10.421 39.811 -45.753 -LR7 "C5'" C CH1 0 -9.671 39.923 -46.982 -LR7 "C6'" C CH2 0 -8.975 38.595 -47.188 -LR7 "O6'" O OH1 0 -8.145 38.607 -48.348 -LR7 "C4'" C CH1 0 -8.714 41.111 -46.895 -LR7 "O4'" O OH1 0 -7.760 40.893 -45.858 -LR7 "C3'" C CH1 0 -9.507 42.380 -46.601 -LR7 "O3'" O OH1 0 -8.643 43.501 -46.460 -LR7 "C2'" C CH1 0 -10.355 42.225 -45.338 -LR7 "N2'" N NH1 0 -11.163 43.411 -45.118 -LR7 "C7'" C C 0 -11.538 43.862 -43.913 -LR7 "O7'" O O 0 -11.228 43.303 -42.864 -LR7 "C8'" C CH2 0 -12.384 45.113 -43.923 -LR7 C40 C CH2 0 -11.632 46.350 -44.393 -LR7 C41 C CH2 0 -12.520 47.574 -44.550 -LR7 C42 C CSP 0 -11.919 48.613 -45.426 -LR7 C43 C CSP 0 -11.581 49.488 -46.157 -LR7 H1 H H 0 -7.318 43.219 -50.365 -LR7 H2 H H 0 -10.734 41.236 -50.809 -LR7 H3 H H 0 -11.808 43.067 -50.017 -LR7 H4 H H 0 -10.331 46.072 -48.840 -LR7 H5 H H 0 -11.583 45.736 -51.172 -LR7 H6 H H 0 -12.184 47.852 -50.765 -LR7 H7 H H 0 -13.435 44.747 -50.292 -LR7 H8 H H 0 -14.996 46.278 -50.053 -LR7 H9 H H 0 -13.164 46.448 -47.993 -LR7 H10 H H 0 -15.079 45.029 -47.916 -LR7 H11 H H 0 -14.061 44.774 -46.703 -LR7 H14 H H 0 -11.613 40.796 -44.527 -LR7 H15 H H 0 -10.296 40.075 -47.732 -LR7 H16 H H 0 -9.649 37.889 -47.284 -LR7 H17 H H 0 -8.428 38.387 -46.402 -LR7 H18 H H 0 -8.617 38.451 -49.036 -LR7 H19 H H 0 -8.240 41.213 -47.759 -LR7 H20 H H 0 -7.021 41.232 -46.074 -LR7 H21 H H 0 -10.124 42.548 -47.359 -LR7 H22 H H 0 -8.107 43.353 -45.828 -LR7 H23 H H 0 -9.732 42.124 -44.579 -LR7 H24 H H 0 -11.431 43.864 -45.820 -LR7 H25 H H 0 -12.723 45.275 -43.016 -LR7 H26 H H 0 -13.156 44.969 -44.510 -LR7 H27 H H 0 -11.205 46.156 -45.254 -LR7 H28 H H 0 -10.923 46.555 -43.747 -LR7 H29 H H 0 -12.692 47.965 -43.665 -LR7 H30 H H 0 -13.384 47.300 -44.932 -LR7 H31 H H 0 -11.314 50.035 -46.918 +LR7 O4 O1 O O 0 -7.233 40.908 -51.375 +LR7 C4 C1 C CR6 0 -8.142 41.689 -51.085 +LR7 N3 N1 N NH1 0 -7.964 43.046 -51.275 +LR7 C2 C2 C CR6 0 -8.864 44.053 -51.009 +LR7 O2 O2 O O 0 -8.593 45.225 -51.221 +LR7 C5 C3 C CR16 0 -9.420 41.325 -50.548 +LR7 C6 C4 C CR16 0 -10.319 42.280 -50.275 +LR7 N1 N2 N NH0 0 -10.080 43.627 -50.488 +LR7 C1B C5 C CH1 0 -11.113 44.651 -50.172 +LR7 C2B C6 C CH1 0 -12.276 44.737 -51.161 +LR7 "O2'" O3 O OH1 0 -11.906 45.423 -52.345 +LR7 C3B C7 C CH1 0 -13.399 45.391 -50.324 +LR7 O3B O4 O OH1 0 -13.535 46.794 -50.532 +LR7 O4B O5 O O2 0 -11.814 44.254 -49.013 +LR7 C4B C8 C CH1 0 -12.985 45.086 -48.873 +LR7 C5B C9 C CH2 0 -14.006 44.407 -47.989 +LR7 O5B O6 O O2 0 -14.279 43.075 -48.516 +LR7 PA P1 P P 0 -15.186 42.072 -47.659 +LR7 O1A O7 O OP -1 -15.411 42.536 -46.264 +LR7 O2A O8 O O 0 -16.367 41.685 -48.471 +LR7 O3A O9 O O2 0 -14.186 40.819 -47.603 +LR7 PB P2 P P 0 -13.229 40.212 -46.468 +LR7 O1B O10 O O 0 -14.006 40.039 -45.220 +LR7 O2B O11 O OP -1 -12.549 39.016 -47.015 +LR7 "O1'" O12 O O2 0 -12.164 41.396 -46.283 +LR7 "C1'" C10 C CH1 0 -11.103 41.349 -45.353 +LR7 "O5'" O13 O O2 0 -10.184 40.296 -45.667 +LR7 "C5'" C11 C CH1 0 -9.366 40.430 -46.856 +LR7 "C6'" C12 C CH2 0 -8.561 39.150 -46.957 +LR7 "O6'" O14 O OH1 0 -7.754 39.102 -48.129 +LR7 "C4'" C13 C CH1 0 -8.552 41.734 -46.775 +LR7 "O4'" O15 O OH1 0 -7.556 41.648 -45.752 +LR7 "C3'" C14 C CH1 0 -9.488 42.927 -46.528 +LR7 "O3'" O16 O OH1 0 -8.697 44.102 -46.359 +LR7 "C2'" C15 C CH1 0 -10.400 42.719 -45.304 +LR7 "N2'" N3 N NH1 0 -11.365 43.816 -45.146 +LR7 "C7'" C16 C C 0 -11.948 44.159 -43.980 +LR7 "O7'" O17 O O 0 -11.740 43.574 -42.917 +LR7 "C8'" C17 C CH2 0 -12.910 45.333 -44.029 +LR7 C40 C18 C CH2 0 -12.207 46.688 -43.993 +LR7 C41 C19 C CH2 0 -13.147 47.900 -43.997 +LR7 C42 C20 C CSP 0 -12.431 49.177 -43.944 +LR7 C43 C21 C CSP 0 -11.859 50.206 -43.897 +LR7 H1 H1 H H 0 -7.198 43.304 -51.601 +LR7 H2 H2 H H 0 -9.623 40.422 -50.388 +LR7 H3 H3 H H 0 -11.157 42.020 -49.926 +LR7 H4 H4 H H 0 -10.689 45.540 -50.012 +LR7 H5 H5 H H 0 -12.566 43.820 -51.365 +LR7 H6 H6 H H 0 -12.541 45.444 -52.896 +LR7 H7 H7 H H 0 -14.211 44.922 -50.648 +LR7 H8 H8 H H 0 -14.197 47.103 -50.113 +LR7 H9 H9 H H 0 -12.690 45.936 -48.451 +LR7 H10 H10 H H 0 -14.839 44.944 -47.952 +LR7 H11 H11 H H 0 -13.640 44.331 -47.071 +LR7 H14 H14 H H 0 -11.479 41.159 -44.458 +LR7 H15 H15 H H 0 -9.964 40.483 -47.654 +LR7 H16 H16 H H 0 -7.981 39.061 -46.161 +LR7 H17 H17 H H 0 -9.181 38.381 -46.967 +LR7 H18 H18 H H 0 -7.327 38.372 -48.147 +LR7 H19 H19 H H 0 -8.079 41.869 -47.640 +LR7 H20 H20 H H 0 -7.048 42.321 -45.752 +LR7 H21 H21 H H 0 -10.060 43.050 -47.333 +LR7 H22 H22 H H 0 -9.174 44.797 -46.355 +LR7 H23 H23 H H 0 -9.815 42.722 -44.503 +LR7 H24 H24 H H 0 -11.568 44.284 -45.849 +LR7 H25 H25 H H 0 -13.515 45.273 -43.258 +LR7 H26 H26 H H 0 -13.456 45.272 -44.843 +LR7 H27 H27 H H 0 -11.651 46.729 -43.186 +LR7 H28 H28 H H 0 -11.609 46.752 -44.768 +LR7 H29 H29 H H 0 -13.749 47.844 -43.226 +LR7 H30 H30 H H 0 -13.699 47.880 -44.805 +LR7 H31 H31 H H 0 -11.396 51.038 -43.859 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LR7 O4 O(C[6a]C[6a]N[6a]) +LR7 C4 C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +LR7 N3 N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +LR7 C2 C[6a](N[6a]C[6a]C[5])(N[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>} +LR7 O2 O(C[6a]N[6a]2) +LR7 C5 C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +LR7 C6 C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|O<1>} +LR7 N1 N[6a](C[5]C[5]O[5]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,1|O<2>,2|C<4>,3|H<1>} +LR7 C1B C[5](N[6a]C[6a]2)(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>} +LR7 C2B C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +LR7 "O2'" O(C[5]C[5]2H)(H) +LR7 C3B C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +LR7 O3B O(C[5]C[5]2H)(H) +LR7 O4B O[5](C[5]N[6a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +LR7 C4B C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +LR7 C5B C(C[5]C[5]O[5]H)(OP)(H)2 +LR7 O5B O(CC[5]HH)(PO3) +LR7 PA P(OC)(OP)(O)2 +LR7 O1A O(PO3) +LR7 O2A O(PO3) +LR7 O3A O(PO3)2 +LR7 PB P(OC[6])(OP)(O)2 +LR7 O1B O(PO3) +LR7 O2B O(PO3) +LR7 "O1'" O(C[6]C[6]O[6]H)(PO3) +LR7 "C1'" C[6](C[6]C[6]HN)(O[6]C[6])(OP)(H){1|O<2>,2|C<4>,2|H<1>} +LR7 "O5'" O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|N<3>,1|O<2>,2|H<1>} +LR7 "C5'" C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>} +LR7 "C6'" C(C[6]C[6]O[6]H)(OH)(H)2 +LR7 "O6'" O(CC[6]HH)(H) +LR7 "C4'" C[6](C[6]C[6]HO)(C[6]O[6]CH)(OH)(H){1|C<4>,1|H<1>,1|N<3>} +LR7 "O4'" O(C[6]C[6]2H)(H) +LR7 "C3'" C[6](C[6]C[6]HN)(C[6]C[6]HO)(OH)(H){1|C<4>,2|H<1>,2|O<2>} +LR7 "O3'" O(C[6]C[6]2H)(H) +LR7 "C2'" C[6](C[6]C[6]HO)(C[6]O[6]HO)(NCH)(H){1|C<4>,1|H<1>,1|O<2>} +LR7 "N2'" N(C[6]C[6]2H)(CCO)(H) +LR7 "C7'" C(NC[6]H)(CCHH)(O) +LR7 "O7'" O(CCN) +LR7 "C8'" C(CCHH)(CNO)(H)2 +LR7 C40 C(CCHH)2(H)2 +LR7 C41 C(CCHH)(CC)(H)2 +LR7 C42 C(CCHH)(CH) +LR7 C43 C(CC)(H) +LR7 H1 H(N[6a]C[6a]2) +LR7 H2 H(C[6a]C[6a]2) +LR7 H3 H(C[6a]C[6a]N[6a]) +LR7 H4 H(C[5]N[6a]C[5]O[5]) +LR7 H5 H(C[5]C[5]2O) +LR7 H6 H(OC[5]) +LR7 H7 H(C[5]C[5]2O) +LR7 H8 H(OC[5]) +LR7 H9 H(C[5]C[5]O[5]C) +LR7 H10 H(CC[5]HO) +LR7 H11 H(CC[5]HO) +LR7 H14 H(C[6]C[6]O[6]O) +LR7 H15 H(C[6]C[6]O[6]C) +LR7 H16 H(CC[6]HO) +LR7 H17 H(CC[6]HO) +LR7 H18 H(OC) +LR7 H19 H(C[6]C[6]2O) +LR7 H20 H(OC[6]) +LR7 H21 H(C[6]C[6]2O) +LR7 H22 H(OC[6]) +LR7 H23 H(C[6]C[6]2N) +LR7 H24 H(NC[6]C) +LR7 H25 H(CCCH) +LR7 H26 H(CCCH) +LR7 H27 H(CCCH) +LR7 H28 H(CCCH) +LR7 H29 H(CCCH) +LR7 H30 H(CCCH) +LR7 H31 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LR7 N3 C2 SINGLE y 1.372 0.0112 1.372 0.0112 -LR7 C4 N3 SINGLE y 1.381 0.0100 1.381 0.0100 -LR7 C2 O2 DOUBLE n 1.224 0.0111 1.224 0.0111 -LR7 O4 C4 DOUBLE n 1.231 0.0100 1.231 0.0100 -LR7 C2 N1 SINGLE y 1.383 0.0100 1.383 0.0100 -LR7 C4 C5 SINGLE y 1.434 0.0100 1.434 0.0100 -LR7 C2B "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 -LR7 C6 N1 SINGLE y 1.375 0.0106 1.375 0.0106 -LR7 N1 C1B SINGLE n 1.476 0.0133 1.476 0.0133 -LR7 C5 C6 DOUBLE y 1.342 0.0100 1.342 0.0100 -LR7 C1B C2B SINGLE n 1.529 0.0100 1.529 0.0100 -LR7 C1B O4B SINGLE n 1.412 0.0100 1.412 0.0100 -LR7 C2B C3B SINGLE n 1.533 0.0109 1.533 0.0109 -LR7 C3B O3B SINGLE n 1.422 0.0100 1.422 0.0100 -LR7 O4B C4B SINGLE n 1.451 0.0111 1.451 0.0111 -LR7 C3B C4B SINGLE n 1.535 0.0100 1.535 0.0100 -LR7 C4B C5B SINGLE n 1.509 0.0100 1.509 0.0100 -LR7 PA O2A DOUBLE n 1.493 0.0122 1.493 0.0122 -LR7 C5B O5B SINGLE n 1.450 0.0166 1.450 0.0166 -LR7 O5B PA SINGLE n 1.604 0.0133 1.604 0.0133 -LR7 PA O1A SINGLE n 1.493 0.0122 1.493 0.0122 -LR7 PA O3A SINGLE n 1.604 0.0133 1.604 0.0133 -LR7 O3A PB SINGLE n 1.604 0.0133 1.604 0.0133 -LR7 PB O1B DOUBLE n 1.493 0.0122 1.493 0.0122 -LR7 PB O2B SINGLE n 1.493 0.0122 1.493 0.0122 -LR7 PB "O1'" SINGLE n 1.604 0.0133 1.604 0.0133 -LR7 "C6'" "O6'" SINGLE n 1.426 0.0200 1.426 0.0200 -LR7 "O1'" "C1'" SINGLE n 1.403 0.0143 1.403 0.0143 -LR7 "C5'" "C4'" SINGLE n 1.525 0.0100 1.525 0.0100 -LR7 "C4'" "C3'" SINGLE n 1.523 0.0100 1.523 0.0100 -LR7 "C4'" "O4'" SINGLE n 1.425 0.0100 1.425 0.0100 -LR7 "C5'" "C6'" SINGLE n 1.511 0.0142 1.511 0.0142 -LR7 "O5'" "C5'" SINGLE n 1.441 0.0100 1.441 0.0100 -LR7 "C3'" "O3'" SINGLE n 1.421 0.0106 1.421 0.0106 -LR7 "C3'" "C2'" SINGLE n 1.526 0.0102 1.526 0.0102 -LR7 "C1'" "O5'" SINGLE n 1.417 0.0109 1.417 0.0109 -LR7 "C1'" "C2'" SINGLE n 1.532 0.0100 1.532 0.0100 -LR7 "C2'" "N2'" SINGLE n 1.448 0.0100 1.448 0.0100 -LR7 "N2'" "C7'" SINGLE n 1.335 0.0100 1.335 0.0100 -LR7 C40 C41 SINGLE n 1.519 0.0149 1.519 0.0149 -LR7 C41 C42 SINGLE n 1.485 0.0200 1.485 0.0200 -LR7 "C7'" "C8'" SINGLE n 1.506 0.0190 1.506 0.0190 -LR7 "C8'" C40 SINGLE n 1.519 0.0200 1.519 0.0200 -LR7 "C7'" "O7'" DOUBLE n 1.227 0.0100 1.227 0.0100 -LR7 C42 C43 TRIPLE n 1.180 0.0167 1.180 0.0167 -LR7 N3 H1 SINGLE n 1.016 0.0100 0.889 0.0200 -LR7 C5 H2 SINGLE n 1.082 0.0130 0.935 0.0100 -LR7 C6 H3 SINGLE n 1.082 0.0130 0.938 0.0107 -LR7 C1B H4 SINGLE n 1.089 0.0100 0.981 0.0118 -LR7 C2B H5 SINGLE n 1.089 0.0100 0.978 0.0200 -LR7 "O2'" H6 SINGLE n 0.970 0.0120 0.849 0.0200 -LR7 C3B H7 SINGLE n 1.089 0.0100 0.992 0.0200 -LR7 O3B H8 SINGLE n 0.970 0.0120 0.849 0.0200 -LR7 C4B H9 SINGLE n 1.089 0.0100 0.981 0.0200 -LR7 C5B H10 SINGLE n 1.089 0.0100 0.989 0.0200 -LR7 C5B H11 SINGLE n 1.089 0.0100 0.989 0.0200 -LR7 "C1'" H14 SINGLE n 1.089 0.0100 0.989 0.0153 -LR7 "C5'" H15 SINGLE n 1.089 0.0100 0.988 0.0182 -LR7 "C6'" H16 SINGLE n 1.089 0.0100 0.980 0.0184 -LR7 "C6'" H17 SINGLE n 1.089 0.0100 0.980 0.0184 -LR7 "O6'" H18 SINGLE n 0.970 0.0120 0.848 0.0200 -LR7 "C4'" H19 SINGLE n 1.089 0.0100 0.991 0.0105 -LR7 "O4'" H20 SINGLE n 0.970 0.0120 0.841 0.0200 -LR7 "C3'" H21 SINGLE n 1.089 0.0100 0.992 0.0104 -LR7 "O3'" H22 SINGLE n 0.970 0.0120 0.841 0.0200 -LR7 "C2'" H23 SINGLE n 1.089 0.0100 0.987 0.0166 -LR7 "N2'" H24 SINGLE n 1.016 0.0100 0.876 0.0200 -LR7 "C8'" H25 SINGLE n 1.089 0.0100 0.981 0.0185 -LR7 "C8'" H26 SINGLE n 1.089 0.0100 0.981 0.0185 -LR7 C40 H27 SINGLE n 1.089 0.0100 0.980 0.0188 -LR7 C40 H28 SINGLE n 1.089 0.0100 0.980 0.0188 -LR7 C41 H29 SINGLE n 1.089 0.0100 0.983 0.0183 -LR7 C41 H30 SINGLE n 1.089 0.0100 0.983 0.0183 -LR7 C43 H31 SINGLE n 1.048 0.0100 0.950 0.0200 +LR7 N3 C2 SINGLE y 1.375 0.0100 1.375 0.0100 +LR7 C4 N3 SINGLE y 1.382 0.0100 1.382 0.0100 +LR7 C2 O2 DOUBLE n 1.221 0.0100 1.221 0.0100 +LR7 O4 C4 DOUBLE n 1.233 0.0100 1.233 0.0100 +LR7 C2 N1 SINGLE y 1.386 0.0100 1.386 0.0100 +LR7 C4 C5 SINGLE y 1.435 0.0100 1.435 0.0100 +LR7 C2B "O2'" SINGLE n 1.415 0.0100 1.415 0.0100 +LR7 C6 N1 SINGLE y 1.378 0.0100 1.378 0.0100 +LR7 N1 C1B SINGLE n 1.477 0.0120 1.477 0.0120 +LR7 C5 C6 DOUBLE y 1.342 0.0100 1.342 0.0100 +LR7 C1B C2B SINGLE n 1.526 0.0100 1.526 0.0100 +LR7 C1B O4B SINGLE n 1.412 0.0100 1.412 0.0100 +LR7 C2B C3B SINGLE n 1.534 0.0111 1.534 0.0111 +LR7 C3B O3B SINGLE n 1.422 0.0100 1.422 0.0100 +LR7 O4B C4B SINGLE n 1.445 0.0100 1.445 0.0100 +LR7 C3B C4B SINGLE n 1.532 0.0100 1.532 0.0100 +LR7 C4B C5B SINGLE n 1.509 0.0100 1.509 0.0100 +LR7 PA O2A DOUBLE n 1.485 0.0100 1.485 0.0100 +LR7 C5B O5B SINGLE n 1.445 0.0200 1.445 0.0200 +LR7 O5B PA SINGLE n 1.598 0.0100 1.598 0.0100 +LR7 PA O1A SINGLE n 1.485 0.0100 1.485 0.0100 +LR7 PA O3A SINGLE n 1.600 0.0185 1.600 0.0185 +LR7 O3A PB SINGLE n 1.602 0.0126 1.602 0.0126 +LR7 PB O1B DOUBLE n 1.480 0.0100 1.480 0.0100 +LR7 PB O2B SINGLE n 1.480 0.0100 1.480 0.0100 +LR7 PB "O1'" SINGLE n 1.601 0.0120 1.601 0.0120 +LR7 "C6'" "O6'" SINGLE n 1.422 0.0156 1.422 0.0156 +LR7 "O1'" "C1'" SINGLE n 1.404 0.0152 1.404 0.0152 +LR7 "C5'" "C4'" SINGLE n 1.528 0.0100 1.528 0.0100 +LR7 "C4'" "C3'" SINGLE n 1.525 0.0100 1.525 0.0100 +LR7 "C4'" "O4'" SINGLE n 1.426 0.0100 1.426 0.0100 +LR7 "C5'" "C6'" SINGLE n 1.512 0.0104 1.512 0.0104 +LR7 "O5'" "C5'" SINGLE n 1.437 0.0120 1.437 0.0120 +LR7 "C3'" "O3'" SINGLE n 1.423 0.0100 1.423 0.0100 +LR7 "C3'" "C2'" SINGLE n 1.528 0.0100 1.528 0.0100 +LR7 "C1'" "O5'" SINGLE n 1.415 0.0138 1.415 0.0138 +LR7 "C1'" "C2'" SINGLE n 1.530 0.0100 1.530 0.0100 +LR7 "C2'" "N2'" SINGLE n 1.459 0.0103 1.459 0.0103 +LR7 "N2'" "C7'" SINGLE n 1.333 0.0115 1.333 0.0115 +LR7 C40 C41 SINGLE n 1.526 0.0200 1.526 0.0200 +LR7 C41 C42 SINGLE n 1.465 0.0110 1.465 0.0110 +LR7 "C7'" "C8'" SINGLE n 1.513 0.0130 1.513 0.0130 +LR7 "C8'" C40 SINGLE n 1.521 0.0160 1.521 0.0160 +LR7 "C7'" "O7'" DOUBLE n 1.227 0.0138 1.227 0.0138 +LR7 C42 C43 TRIPLE n 1.178 0.0132 1.178 0.0132 +LR7 N3 H1 SINGLE n 1.013 0.0120 0.872 0.0200 +LR7 C5 H2 SINGLE n 1.085 0.0150 0.939 0.0100 +LR7 C6 H3 SINGLE n 1.085 0.0150 0.944 0.0121 +LR7 C1B H4 SINGLE n 1.092 0.0100 0.992 0.0194 +LR7 C2B H5 SINGLE n 1.092 0.0100 0.983 0.0200 +LR7 "O2'" H6 SINGLE n 0.972 0.0180 0.839 0.0200 +LR7 C3B H7 SINGLE n 1.092 0.0100 0.991 0.0200 +LR7 O3B H8 SINGLE n 0.972 0.0180 0.839 0.0200 +LR7 C4B H9 SINGLE n 1.092 0.0100 0.990 0.0200 +LR7 C5B H10 SINGLE n 1.092 0.0100 0.991 0.0200 +LR7 C5B H11 SINGLE n 1.092 0.0100 0.991 0.0200 +LR7 "C1'" H14 SINGLE n 1.092 0.0100 0.989 0.0162 +LR7 "C5'" H15 SINGLE n 1.092 0.0100 0.997 0.0100 +LR7 "C6'" H16 SINGLE n 1.092 0.0100 0.988 0.0153 +LR7 "C6'" H17 SINGLE n 1.092 0.0100 0.988 0.0153 +LR7 "O6'" H18 SINGLE n 0.972 0.0180 0.846 0.0200 +LR7 "C4'" H19 SINGLE n 1.092 0.0100 0.995 0.0100 +LR7 "O4'" H20 SINGLE n 0.972 0.0180 0.840 0.0200 +LR7 "C3'" H21 SINGLE n 1.092 0.0100 0.994 0.0100 +LR7 "O3'" H22 SINGLE n 0.972 0.0180 0.840 0.0200 +LR7 "C2'" H23 SINGLE n 1.092 0.0100 0.992 0.0112 +LR7 "N2'" H24 SINGLE n 1.013 0.0120 0.863 0.0200 +LR7 "C8'" H25 SINGLE n 1.092 0.0100 0.981 0.0172 +LR7 "C8'" H26 SINGLE n 1.092 0.0100 0.981 0.0172 +LR7 C40 H27 SINGLE n 1.092 0.0100 0.981 0.0154 +LR7 C40 H28 SINGLE n 1.092 0.0100 0.981 0.0154 +LR7 C41 H29 SINGLE n 1.092 0.0100 0.979 0.0200 +LR7 C41 H30 SINGLE n 1.092 0.0100 0.979 0.0200 +LR7 C43 H31 SINGLE n 1.044 0.0220 0.953 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -184,138 +262,139 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LR7 N3 C4 O4 119.401 1.50 -LR7 N3 C4 C5 114.659 1.50 -LR7 O4 C4 C5 125.940 1.50 -LR7 C2 N3 C4 126.992 1.50 -LR7 C2 N3 H1 115.772 1.79 -LR7 C4 N3 H1 117.236 1.73 -LR7 N3 C2 O2 122.311 1.50 -LR7 N3 C2 N1 114.848 1.50 -LR7 O2 C2 N1 122.841 1.50 -LR7 C4 C5 C6 119.525 1.50 -LR7 C4 C5 H2 120.151 1.50 -LR7 C6 C5 H2 120.325 1.50 -LR7 N1 C6 C5 122.557 1.50 -LR7 N1 C6 H3 118.477 1.50 -LR7 C5 C6 H3 118.966 1.50 -LR7 C2 N1 C6 121.419 1.50 -LR7 C2 N1 C1B 117.109 1.50 -LR7 C6 N1 C1B 121.471 1.52 -LR7 N1 C1B C2B 112.859 1.50 -LR7 N1 C1B O4B 108.667 1.50 -LR7 N1 C1B H4 109.166 1.50 -LR7 C2B C1B O4B 106.825 1.50 -LR7 C2B C1B H4 109.776 1.83 -LR7 O4B C1B H4 109.327 1.50 -LR7 "O2'" C2B C1B 109.476 3.00 -LR7 "O2'" C2B C3B 112.861 2.52 -LR7 "O2'" C2B H5 111.022 1.77 -LR7 C1B C2B C3B 101.269 1.50 -LR7 C1B C2B H5 110.760 1.63 -LR7 C3B C2B H5 110.799 1.82 -LR7 C2B "O2'" H6 109.449 1.85 -LR7 C2B C3B O3B 111.993 3.00 -LR7 C2B C3B C4B 102.071 1.50 -LR7 C2B C3B H7 110.108 1.66 -LR7 O3B C3B C4B 111.281 2.46 -LR7 O3B C3B H7 110.380 1.67 -LR7 C4B C3B H7 110.452 2.54 -LR7 C3B O3B H8 108.744 3.00 -LR7 C1B O4B C4B 109.578 1.50 -LR7 O4B C4B C3B 104.439 1.50 -LR7 O4B C4B C5B 109.615 1.50 -LR7 O4B C4B H9 108.698 1.50 -LR7 C3B C4B C5B 116.008 1.52 -LR7 C3B C4B H9 109.363 1.86 -LR7 C5B C4B H9 108.268 1.50 -LR7 C4B C5B O5B 109.342 1.50 -LR7 C4B C5B H10 109.624 1.50 -LR7 C4B C5B H11 109.624 1.50 -LR7 O5B C5B H10 109.845 1.50 -LR7 O5B C5B H11 109.845 1.50 -LR7 H10 C5B H11 108.472 1.50 -LR7 C5B O5B PA 118.553 2.41 -LR7 O2A PA O5B 109.410 1.50 -LR7 O2A PA O1A 118.411 2.35 -LR7 O2A PA O3A 108.816 2.14 -LR7 O5B PA O1A 109.410 1.50 -LR7 O5B PA O3A 101.065 1.97 -LR7 O1A PA O3A 108.816 2.14 -LR7 PA O3A PB 132.542 3.00 -LR7 O3A PB O1B 108.570 2.41 -LR7 O3A PB O2B 108.570 2.41 -LR7 O3A PB "O1'" 101.077 2.30 -LR7 O1B PB O2B 116.964 2.85 -LR7 O1B PB "O1'" 108.530 2.45 -LR7 O2B PB "O1'" 108.530 2.45 -LR7 PB "O1'" "C1'" 122.306 2.63 -LR7 "O1'" "C1'" "O5'" 110.394 2.23 -LR7 "O1'" "C1'" "C2'" 108.367 1.50 -LR7 "O1'" "C1'" H14 109.322 1.50 -LR7 "O5'" "C1'" "C2'" 111.350 3.00 -LR7 "O5'" "C1'" H14 109.272 1.61 -LR7 "C2'" "C1'" H14 108.848 1.50 -LR7 "C5'" "O5'" "C1'" 113.152 1.70 -LR7 "C4'" "C5'" "C6'" 112.996 1.59 -LR7 "C4'" "C5'" "O5'" 109.140 1.86 -LR7 "C4'" "C5'" H15 108.960 1.50 -LR7 "C6'" "C5'" "O5'" 106.879 1.50 -LR7 "C6'" "C5'" H15 109.269 1.50 -LR7 "O5'" "C5'" H15 109.134 1.50 -LR7 "O6'" "C6'" "C5'" 111.299 2.09 -LR7 "O6'" "C6'" H16 109.265 1.50 -LR7 "O6'" "C6'" H17 109.265 1.50 -LR7 "C5'" "C6'" H16 109.363 1.50 -LR7 "C5'" "C6'" H17 109.363 1.50 -LR7 H16 "C6'" H17 108.155 1.50 -LR7 "C6'" "O6'" H18 109.472 2.41 -LR7 "C5'" "C4'" "C3'" 109.454 1.50 -LR7 "C5'" "C4'" "O4'" 109.072 2.07 -LR7 "C5'" "C4'" H19 109.223 1.50 -LR7 "C3'" "C4'" "O4'" 109.301 2.14 -LR7 "C3'" "C4'" H19 109.514 1.50 -LR7 "O4'" "C4'" H19 109.194 1.50 -LR7 "C4'" "O4'" H20 109.564 3.00 -LR7 "C4'" "C3'" "O3'" 110.984 1.55 -LR7 "C4'" "C3'" "C2'" 110.882 1.54 -LR7 "C4'" "C3'" H21 108.714 1.50 -LR7 "O3'" "C3'" "C2'" 109.400 2.63 -LR7 "O3'" "C3'" H21 108.954 1.50 -LR7 "C2'" "C3'" H21 108.177 2.01 -LR7 "C3'" "O3'" H22 108.064 2.53 -LR7 "C3'" "C2'" "C1'" 110.235 1.50 -LR7 "C3'" "C2'" "N2'" 110.454 2.38 -LR7 "C3'" "C2'" H23 107.579 2.24 -LR7 "C1'" "C2'" "N2'" 111.780 3.00 -LR7 "C1'" "C2'" H23 107.511 1.55 -LR7 "N2'" "C2'" H23 107.121 2.62 -LR7 "C2'" "N2'" "C7'" 123.417 1.53 -LR7 "C2'" "N2'" H24 118.774 1.53 -LR7 "C7'" "N2'" H24 117.809 1.98 -LR7 "N2'" "C7'" "C8'" 115.296 1.50 -LR7 "N2'" "C7'" "O7'" 122.357 1.50 -LR7 "C8'" "C7'" "O7'" 122.347 1.50 -LR7 "C7'" "C8'" C40 113.327 1.53 -LR7 "C7'" "C8'" H25 108.981 1.50 -LR7 "C7'" "C8'" H26 108.981 1.50 -LR7 C40 "C8'" H25 108.897 1.50 -LR7 C40 "C8'" H26 108.897 1.50 -LR7 H25 "C8'" H26 107.846 1.50 -LR7 C41 C40 "C8'" 113.194 1.69 -LR7 C41 C40 H27 108.651 1.50 -LR7 C41 C40 H28 108.651 1.50 -LR7 "C8'" C40 H27 108.795 1.50 -LR7 "C8'" C40 H28 108.795 1.50 -LR7 H27 C40 H28 107.646 1.50 -LR7 C40 C41 C42 112.608 2.15 -LR7 C40 C41 H29 109.246 1.50 -LR7 C40 C41 H30 109.246 1.50 -LR7 C42 C41 H29 108.843 1.50 -LR7 C42 C41 H30 108.843 1.50 -LR7 H29 C41 H30 107.879 1.85 -LR7 C41 C42 C43 177.570 1.50 -LR7 C42 C43 H31 179.884 1.50 +LR7 N3 C4 O4 119.595 1.50 +LR7 N3 C4 C5 114.643 1.50 +LR7 O4 C4 C5 125.762 1.50 +LR7 C2 N3 C4 127.033 1.50 +LR7 C2 N3 H1 115.708 3.00 +LR7 C4 N3 H1 117.259 3.00 +LR7 N3 C2 O2 122.334 1.50 +LR7 N3 C2 N1 114.684 1.50 +LR7 O2 C2 N1 122.984 1.50 +LR7 C4 C5 C6 119.580 1.50 +LR7 C4 C5 H2 120.071 1.50 +LR7 C6 C5 H2 120.349 1.50 +LR7 N1 C6 C5 122.580 1.50 +LR7 N1 C6 H3 118.439 1.84 +LR7 C5 C6 H3 118.980 1.53 +LR7 C2 N1 C6 121.480 1.50 +LR7 C2 N1 C1B 117.716 1.50 +LR7 C6 N1 C1B 120.804 2.33 +LR7 N1 C1B C2B 113.288 2.34 +LR7 N1 C1B O4B 108.138 1.50 +LR7 N1 C1B H4 109.374 1.50 +LR7 C2B C1B O4B 106.541 2.94 +LR7 C2B C1B H4 109.838 3.00 +LR7 O4B C1B H4 109.439 1.50 +LR7 "O2'" C2B C1B 109.825 3.00 +LR7 "O2'" C2B C3B 113.012 3.00 +LR7 "O2'" C2B H5 110.739 1.98 +LR7 C1B C2B C3B 101.479 1.50 +LR7 C1B C2B H5 110.219 1.50 +LR7 C3B C2B H5 110.640 2.20 +LR7 C2B "O2'" H6 109.730 3.00 +LR7 C2B C3B O3B 111.936 3.00 +LR7 C2B C3B C4B 102.776 1.50 +LR7 C2B C3B H7 110.235 2.42 +LR7 O3B C3B C4B 110.713 3.00 +LR7 O3B C3B H7 110.541 2.08 +LR7 C4B C3B H7 110.577 3.00 +LR7 C3B O3B H8 109.389 3.00 +LR7 C1B O4B C4B 109.821 1.50 +LR7 O4B C4B C3B 105.071 1.50 +LR7 O4B C4B C5B 110.351 1.93 +LR7 O4B C4B H9 108.778 1.50 +LR7 C3B C4B C5B 115.288 1.50 +LR7 C3B C4B H9 109.322 2.54 +LR7 C5B C4B H9 108.351 1.59 +LR7 C4B C5B O5B 109.454 1.61 +LR7 C4B C5B H10 109.589 1.50 +LR7 C4B C5B H11 109.589 1.50 +LR7 O5B C5B H10 109.882 1.50 +LR7 O5B C5B H11 109.882 1.50 +LR7 H10 C5B H11 108.471 1.50 +LR7 C5B O5B PA 116.362 1.50 +LR7 O2A PA O5B 109.340 2.31 +LR7 O2A PA O1A 118.805 3.00 +LR7 O2A PA O3A 109.053 3.00 +LR7 O5B PA O1A 109.340 2.31 +LR7 O5B PA O3A 100.137 3.00 +LR7 O1A PA O3A 109.053 3.00 +LR7 PA O3A PB 133.108 3.00 +LR7 O3A PB O1B 108.347 3.00 +LR7 O3A PB O2B 108.347 3.00 +LR7 O3A PB "O1'" 101.205 3.00 +LR7 O1B PB O2B 116.064 3.00 +LR7 O1B PB "O1'" 108.260 3.00 +LR7 O2B PB "O1'" 108.260 3.00 +LR7 PB "O1'" "C1'" 121.742 3.00 +LR7 "O1'" "C1'" "O5'" 110.296 3.00 +LR7 "O1'" "C1'" "C2'" 108.565 2.17 +LR7 "O1'" "C1'" H14 109.362 1.50 +LR7 "O5'" "C1'" "C2'" 110.193 2.43 +LR7 "O5'" "C1'" H14 109.364 2.25 +LR7 "C2'" "C1'" H14 109.377 1.50 +LR7 "C5'" "O5'" "C1'" 112.958 2.11 +LR7 "C4'" "C5'" "C6'" 112.967 2.47 +LR7 "C4'" "C5'" "O5'" 109.344 2.89 +LR7 "C4'" "C5'" H15 108.992 1.59 +LR7 "C6'" "C5'" "O5'" 106.815 1.61 +LR7 "C6'" "C5'" H15 109.276 1.50 +LR7 "O5'" "C5'" H15 109.163 1.50 +LR7 "O6'" "C6'" "C5'" 111.292 3.00 +LR7 "O6'" "C6'" H16 109.225 1.50 +LR7 "O6'" "C6'" H17 109.225 1.50 +LR7 "C5'" "C6'" H16 109.349 1.50 +LR7 "C5'" "C6'" H17 109.349 1.50 +LR7 H16 "C6'" H17 108.216 1.55 +LR7 "C6'" "O6'" H18 109.424 3.00 +LR7 "C5'" "C4'" "C3'" 109.544 1.60 +LR7 "C5'" "C4'" "O4'" 109.329 3.00 +LR7 "C5'" "C4'" H19 109.252 1.51 +LR7 "C3'" "C4'" "O4'" 109.756 3.00 +LR7 "C3'" "C4'" H19 109.350 1.50 +LR7 "O4'" "C4'" H19 109.149 2.76 +LR7 "C4'" "O4'" H20 109.495 3.00 +LR7 "C4'" "C3'" "O3'" 110.511 1.99 +LR7 "C4'" "C3'" "C2'" 110.607 1.82 +LR7 "C4'" "C3'" H21 108.859 1.50 +LR7 "O3'" "C3'" "C2'" 109.014 2.25 +LR7 "O3'" "C3'" H21 109.020 1.50 +LR7 "C2'" "C3'" H21 108.916 1.50 +LR7 "C3'" "O3'" H22 108.037 3.00 +LR7 "C3'" "C2'" "C1'" 110.221 1.98 +LR7 "C3'" "C2'" "N2'" 111.246 1.50 +LR7 "C3'" "C2'" H23 108.004 1.50 +LR7 "C1'" "C2'" "N2'" 111.214 1.60 +LR7 "C1'" "C2'" H23 107.860 1.50 +LR7 "N2'" "C2'" H23 108.033 1.50 +LR7 "C2'" "N2'" "C7'" 122.834 1.96 +LR7 "C2'" "N2'" H24 118.969 1.50 +LR7 "C7'" "N2'" H24 118.203 1.50 +LR7 "N2'" "C7'" "C8'" 115.363 1.50 +LR7 "N2'" "C7'" "O7'" 122.859 1.50 +LR7 "C8'" "C7'" "O7'" 121.779 1.50 +LR7 "C7'" "C8'" C40 112.892 1.59 +LR7 "C7'" "C8'" H25 109.119 1.50 +LR7 "C7'" "C8'" H26 109.119 1.50 +LR7 C40 "C8'" H25 108.951 1.50 +LR7 C40 "C8'" H26 108.951 1.50 +LR7 H25 "C8'" H26 107.827 1.56 +LR7 C41 C40 "C8'" 112.997 3.00 +LR7 C41 C40 H27 108.822 1.50 +LR7 C41 C40 H28 108.822 1.50 +LR7 "C8'" C40 H27 108.843 1.50 +LR7 "C8'" C40 H28 108.843 1.50 +LR7 H27 C40 H28 107.566 1.82 +LR7 C40 C41 C42 113.216 3.00 +LR7 C40 C41 H29 109.283 1.50 +LR7 C40 C41 H30 109.283 1.50 +LR7 C42 C41 H29 108.996 1.50 +LR7 C42 C41 H30 108.996 1.50 +LR7 H29 C41 H30 107.484 3.00 +LR7 C41 C42 C43 180.000 3.00 +LR7 C42 C43 H31 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -326,164 +405,161 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LR7 nu0 "C5'" "O5'" "C1'" "C2'" -62.921 10.0 3 -LR7 nu1 "O5'" "C1'" "C2'" "C3'" 54.496 10.0 3 -LR7 nu2 "C1'" "C2'" "C3'" "C4'" -49.010 10.0 3 -LR7 nu3 "C2'" "C3'" "C4'" "C5'" 49.773 10.0 3 -LR7 nu4 "C3'" "C4'" "C5'" "O5'" -56.713 10.0 3 -LR7 nu5 "C4'" "C5'" "O5'" "C1'" 64.250 10.0 3 -LR7 sp3_sp3_34 O4B C1B C2B C3B 60.000 10.0 3 -LR7 sp3_sp3_35 O4B C1B C2B "O2'" 180.000 10.0 3 -LR7 sp3_sp3_36 O4B C1B C2B H5 -60.000 10.0 3 -LR7 sp3_sp3_37 N1 C1B C2B C3B -60.000 10.0 3 -LR7 sp3_sp3_38 N1 C1B C2B "O2'" 60.000 10.0 3 -LR7 sp3_sp3_39 N1 C1B C2B H5 180.000 10.0 3 -LR7 sp3_sp3_40 H4 C1B C2B C3B 180.000 10.0 3 -LR7 sp3_sp3_41 H4 C1B C2B "O2'" -60.000 10.0 3 -LR7 sp3_sp3_42 H4 C1B C2B H5 60.000 10.0 3 -LR7 sp3_sp3_43 C1B C2B C3B C4B -60.000 10.0 3 -LR7 sp3_sp3_44 C1B C2B C3B O3B 60.000 10.0 3 -LR7 sp3_sp3_45 C1B C2B C3B H7 180.000 10.0 3 -LR7 sp3_sp3_46 "O2'" C2B C3B C4B 180.000 10.0 3 -LR7 sp3_sp3_47 "O2'" C2B C3B O3B -60.000 10.0 3 -LR7 sp3_sp3_48 "O2'" C2B C3B H7 60.000 10.0 3 -LR7 sp3_sp3_49 H5 C2B C3B C4B 60.000 10.0 3 -LR7 sp3_sp3_50 H5 C2B C3B O3B 180.000 10.0 3 -LR7 sp3_sp3_51 H5 C2B C3B H7 -60.000 10.0 3 -LR7 sp3_sp3_52 C2B C3B C4B O4B 60.000 10.0 3 -LR7 sp3_sp3_53 C2B C3B C4B C5B 180.000 10.0 3 -LR7 sp3_sp3_54 C2B C3B C4B H9 -60.000 10.0 3 -LR7 sp3_sp3_55 O3B C3B C4B O4B -60.000 10.0 3 -LR7 sp3_sp3_56 O3B C3B C4B C5B 60.000 10.0 3 -LR7 sp3_sp3_57 O3B C3B C4B H9 180.000 10.0 3 -LR7 sp3_sp3_58 H7 C3B C4B O4B 180.000 10.0 3 -LR7 sp3_sp3_59 H7 C3B C4B C5B -60.000 10.0 3 -LR7 sp3_sp3_60 H7 C3B C4B H9 60.000 10.0 3 -LR7 sp3_sp3_61 C3B C4B O4B C1B -60.000 10.0 3 -LR7 sp3_sp3_62 C5B C4B O4B C1B 180.000 10.0 3 -LR7 sp3_sp3_63 H9 C4B O4B C1B 60.000 10.0 3 -LR7 const_sp2_sp2_1 C5 C4 N3 C2 0.000 5.0 2 -LR7 const_sp2_sp2_2 C5 C4 N3 H1 180.000 5.0 2 -LR7 const_sp2_sp2_3 O4 C4 N3 C2 180.000 5.0 2 -LR7 const_sp2_sp2_4 O4 C4 N3 H1 0.000 5.0 2 -LR7 const_sp2_sp2_5 N1 C2 N3 C4 0.000 5.0 2 -LR7 const_sp2_sp2_6 N1 C2 N3 H1 180.000 5.0 2 -LR7 const_sp2_sp2_7 O2 C2 N3 C4 180.000 5.0 2 -LR7 const_sp2_sp2_8 O2 C2 N3 H1 0.000 5.0 2 -LR7 const_sp2_sp2_9 N3 C2 N1 C6 0.000 5.0 2 -LR7 const_10 N3 C2 N1 C1B 180.000 10.0 2 -LR7 const_11 O2 C2 N1 C6 180.000 10.0 2 -LR7 const_12 O2 C2 N1 C1B 0.000 10.0 2 -LR7 const_13 C5 C6 N1 C2 0.000 10.0 2 -LR7 const_14 C5 C6 N1 C1B 180.000 10.0 2 -LR7 const_15 H3 C6 N1 C2 180.000 10.0 2 -LR7 const_16 H3 C6 N1 C1B 0.000 10.0 2 -LR7 const_17 C4 C5 C6 N1 0.000 10.0 2 -LR7 const_18 C4 C5 C6 H3 180.000 10.0 2 -LR7 const_19 H2 C5 C6 N1 180.000 10.0 2 -LR7 const_20 H2 C5 C6 H3 0.000 10.0 2 -LR7 const_21 N3 C4 C5 C6 0.000 10.0 2 -LR7 const_22 N3 C4 C5 H2 180.000 10.0 2 -LR7 const_23 O4 C4 C5 C6 180.000 10.0 2 -LR7 const_24 O4 C4 C5 H2 0.000 10.0 2 -LR7 sp3_sp3_64 C1B C2B "O2'" H6 180.000 10.0 3 -LR7 sp3_sp3_65 C3B C2B "O2'" H6 60.000 10.0 3 -LR7 sp3_sp3_66 H5 C2B "O2'" H6 -60.000 10.0 3 -LR7 sp2_sp3_1 C2 N1 C1B C2B 150.000 10.0 6 -LR7 sp2_sp3_2 C2 N1 C1B O4B -90.000 10.0 6 -LR7 sp2_sp3_3 C2 N1 C1B H4 30.000 10.0 6 -LR7 sp2_sp3_4 C6 N1 C1B C2B -30.000 10.0 6 -LR7 sp2_sp3_5 C6 N1 C1B O4B 90.000 10.0 6 -LR7 sp2_sp3_6 C6 N1 C1B H4 -150.000 10.0 6 -LR7 sp3_sp3_67 C2B C1B O4B C4B 180.000 10.0 3 -LR7 sp3_sp3_68 N1 C1B O4B C4B 60.000 10.0 3 -LR7 sp3_sp3_69 H4 C1B O4B C4B -60.000 10.0 3 -LR7 sp3_sp3_70 C2B C3B O3B H8 180.000 10.0 3 -LR7 sp3_sp3_71 C4B C3B O3B H8 60.000 10.0 3 -LR7 sp3_sp3_72 H7 C3B O3B H8 -60.000 10.0 3 -LR7 sp3_sp3_73 O4B C4B C5B O5B 180.000 10.0 3 -LR7 sp3_sp3_74 O4B C4B C5B H10 -60.000 10.0 3 -LR7 sp3_sp3_75 O4B C4B C5B H11 60.000 10.0 3 -LR7 sp3_sp3_76 C3B C4B C5B O5B 60.000 10.0 3 -LR7 sp3_sp3_77 C3B C4B C5B H10 180.000 10.0 3 -LR7 sp3_sp3_78 C3B C4B C5B H11 -60.000 10.0 3 -LR7 sp3_sp3_79 H9 C4B C5B O5B -60.000 10.0 3 -LR7 sp3_sp3_80 H9 C4B C5B H10 60.000 10.0 3 -LR7 sp3_sp3_81 H9 C4B C5B H11 180.000 10.0 3 -LR7 sp3_sp3_82 C4B C5B O5B PA 180.000 10.0 3 -LR7 sp3_sp3_83 H10 C5B O5B PA 60.000 10.0 3 -LR7 sp3_sp3_84 H11 C5B O5B PA -60.000 10.0 3 -LR7 sp3_sp3_85 C5B O5B PA O3A 180.000 10.0 3 -LR7 sp3_sp3_86 C5B O5B PA O1A -60.000 10.0 3 -LR7 sp3_sp3_87 C5B O5B PA O2A 60.000 10.0 3 -LR7 sp3_sp3_88 PB O3A PA O1A 180.000 10.0 3 -LR7 sp3_sp3_89 PB O3A PA O5B -60.000 10.0 3 -LR7 sp3_sp3_90 PB O3A PA O2A 60.000 10.0 3 -LR7 sp3_sp3_91 PA O3A PB O2B 180.000 10.0 3 -LR7 sp3_sp3_92 PA O3A PB "O1'" -60.000 10.0 3 -LR7 sp3_sp3_93 PA O3A PB O1B 60.000 10.0 3 -LR7 sp3_sp3_94 "C1'" "O1'" PB O3A 180.000 10.0 3 -LR7 sp3_sp3_95 "C1'" "O1'" PB O2B -60.000 10.0 3 -LR7 sp3_sp3_96 "C1'" "O1'" PB O1B 60.000 10.0 3 -LR7 sp3_sp3_97 "C5'" "C6'" "O6'" H18 180.000 10.0 3 -LR7 sp3_sp3_98 H16 "C6'" "O6'" H18 60.000 10.0 3 -LR7 sp3_sp3_99 H17 "C6'" "O6'" H18 -60.000 10.0 3 -LR7 sp3_sp3_100 "O5'" "C1'" "O1'" PB 180.000 10.0 3 -LR7 sp3_sp3_101 "C2'" "C1'" "O1'" PB 60.000 10.0 3 -LR7 sp3_sp3_102 H14 "C1'" "O1'" PB -60.000 10.0 3 -LR7 sp3_sp3_103 "C5'" "C4'" "O4'" H20 180.000 10.0 3 -LR7 sp3_sp3_104 "C3'" "C4'" "O4'" H20 60.000 10.0 3 -LR7 sp3_sp3_105 H19 "C4'" "O4'" H20 -60.000 10.0 3 -LR7 sp3_sp3_106 "C4'" "C5'" "C6'" "O6'" 180.000 10.0 3 -LR7 sp3_sp3_107 "C4'" "C5'" "C6'" H16 -60.000 10.0 3 -LR7 sp3_sp3_108 "C4'" "C5'" "C6'" H17 60.000 10.0 3 -LR7 sp3_sp3_109 "O5'" "C5'" "C6'" "O6'" 60.000 10.0 3 -LR7 sp3_sp3_110 "O5'" "C5'" "C6'" H16 180.000 10.0 3 -LR7 sp3_sp3_111 "O5'" "C5'" "C6'" H17 -60.000 10.0 3 -LR7 sp3_sp3_112 H15 "C5'" "C6'" "O6'" -60.000 10.0 3 -LR7 sp3_sp3_113 H15 "C5'" "C6'" H16 60.000 10.0 3 -LR7 sp3_sp3_114 H15 "C5'" "C6'" H17 180.000 10.0 3 -LR7 sp3_sp3_115 "C4'" "C3'" "O3'" H22 180.000 10.0 3 -LR7 sp3_sp3_116 "C2'" "C3'" "O3'" H22 60.000 10.0 3 -LR7 sp3_sp3_117 H21 "C3'" "O3'" H22 -60.000 10.0 3 -LR7 sp2_sp3_7 "C7'" "N2'" "C2'" "C3'" 0.000 10.0 6 -LR7 sp2_sp3_8 "C7'" "N2'" "C2'" "C1'" 120.000 10.0 6 -LR7 sp2_sp3_9 "C7'" "N2'" "C2'" H23 -120.000 10.0 6 -LR7 sp2_sp3_10 H24 "N2'" "C2'" "C3'" 180.000 10.0 6 -LR7 sp2_sp3_11 H24 "N2'" "C2'" "C1'" -60.000 10.0 6 -LR7 sp2_sp3_12 H24 "N2'" "C2'" H23 60.000 10.0 6 -LR7 sp2_sp2_1 "C8'" "C7'" "N2'" "C2'" 180.000 5.0 2 -LR7 sp2_sp2_2 "C8'" "C7'" "N2'" H24 0.000 5.0 2 -LR7 sp2_sp2_3 "O7'" "C7'" "N2'" "C2'" 0.000 5.0 2 -LR7 sp2_sp2_4 "O7'" "C7'" "N2'" H24 180.000 5.0 2 -LR7 sp3_sp3_127 "C8'" C40 C41 C42 180.000 10.0 3 -LR7 sp3_sp3_128 "C8'" C40 C41 H29 -60.000 10.0 3 -LR7 sp3_sp3_129 "C8'" C40 C41 H30 60.000 10.0 3 -LR7 sp3_sp3_130 H27 C40 C41 C42 60.000 10.0 3 -LR7 sp3_sp3_131 H27 C40 C41 H29 180.000 10.0 3 -LR7 sp3_sp3_132 H27 C40 C41 H30 -60.000 10.0 3 -LR7 sp3_sp3_133 H28 C40 C41 C42 -60.000 10.0 3 -LR7 sp3_sp3_134 H28 C40 C41 H29 60.000 10.0 3 -LR7 sp3_sp3_135 H28 C40 C41 H30 180.000 10.0 3 -LR7 sp3_sp3_136 C43 C42 C41 C40 180.000 10.0 3 -LR7 sp3_sp3_137 C43 C42 C41 H29 -60.000 10.0 3 -LR7 sp3_sp3_138 C43 C42 C41 H30 60.000 10.0 3 -LR7 sp2_sp3_13 "N2'" "C7'" "C8'" H25 0.000 10.0 6 -LR7 sp2_sp3_14 "N2'" "C7'" "C8'" C40 120.000 10.0 6 -LR7 sp2_sp3_15 "N2'" "C7'" "C8'" H26 -120.000 10.0 6 -LR7 sp2_sp3_16 "O7'" "C7'" "C8'" H25 180.000 10.0 6 -LR7 sp2_sp3_17 "O7'" "C7'" "C8'" C40 -60.000 10.0 6 -LR7 sp2_sp3_18 "O7'" "C7'" "C8'" H26 60.000 10.0 6 -LR7 sp3_sp3_139 C41 C40 "C8'" "C7'" 180.000 10.0 3 -LR7 sp3_sp3_140 C41 C40 "C8'" H25 -60.000 10.0 3 -LR7 sp3_sp3_141 C41 C40 "C8'" H26 60.000 10.0 3 -LR7 sp3_sp3_142 H27 C40 "C8'" "C7'" 60.000 10.0 3 -LR7 sp3_sp3_143 H27 C40 "C8'" H25 180.000 10.0 3 -LR7 sp3_sp3_144 H27 C40 "C8'" H26 -60.000 10.0 3 -LR7 sp3_sp3_145 H28 C40 "C8'" "C7'" -60.000 10.0 3 -LR7 sp3_sp3_146 H28 C40 "C8'" H25 60.000 10.0 3 -LR7 sp3_sp3_147 H28 C40 "C8'" H26 180.000 10.0 3 -LR7 other_tor_1 C41 C42 C43 H31 180.000 10.0 1 +LR7 nu0 "C5'" "O5'" "C1'" "C2'" -63.462 10.0 3 +LR7 nu1 "O5'" "C1'" "C2'" "C3'" 55.123 10.0 3 +LR7 nu2 "C1'" "C2'" "C3'" "C4'" -49.382 10.0 3 +LR7 nu3 "C2'" "C3'" "C4'" "C5'" 49.624 10.0 3 +LR7 nu4 "C3'" "C4'" "C5'" "O5'" -56.222 10.0 3 +LR7 nu5 "C4'" "C5'" "O5'" "C1'" 64.158 10.0 3 +LR7 sp3_sp3_1 O4B C1B C2B C3B 60.000 10.0 3 +LR7 sp3_sp3_2 O4B C1B C2B "O2'" 180.000 10.0 3 +LR7 sp3_sp3_3 O4B C1B C2B H5 -60.000 10.0 3 +LR7 sp3_sp3_4 N1 C1B C2B C3B -60.000 10.0 3 +LR7 sp3_sp3_5 N1 C1B C2B "O2'" 60.000 10.0 3 +LR7 sp3_sp3_6 N1 C1B C2B H5 180.000 10.0 3 +LR7 sp3_sp3_7 H4 C1B C2B C3B 180.000 10.0 3 +LR7 sp3_sp3_8 H4 C1B C2B "O2'" -60.000 10.0 3 +LR7 sp3_sp3_9 H4 C1B C2B H5 60.000 10.0 3 +LR7 sp3_sp3_10 C1B C2B C3B C4B -60.000 10.0 3 +LR7 sp3_sp3_11 C1B C2B C3B O3B 60.000 10.0 3 +LR7 sp3_sp3_12 C1B C2B C3B H7 180.000 10.0 3 +LR7 sp3_sp3_13 "O2'" C2B C3B C4B 180.000 10.0 3 +LR7 sp3_sp3_14 "O2'" C2B C3B O3B -60.000 10.0 3 +LR7 sp3_sp3_15 "O2'" C2B C3B H7 60.000 10.0 3 +LR7 sp3_sp3_16 H5 C2B C3B C4B 60.000 10.0 3 +LR7 sp3_sp3_17 H5 C2B C3B O3B 180.000 10.0 3 +LR7 sp3_sp3_18 H5 C2B C3B H7 -60.000 10.0 3 +LR7 sp3_sp3_19 C2B C3B C4B O4B 60.000 10.0 3 +LR7 sp3_sp3_20 C2B C3B C4B C5B 180.000 10.0 3 +LR7 sp3_sp3_21 C2B C3B C4B H9 -60.000 10.0 3 +LR7 sp3_sp3_22 O3B C3B C4B O4B -60.000 10.0 3 +LR7 sp3_sp3_23 O3B C3B C4B C5B 60.000 10.0 3 +LR7 sp3_sp3_24 O3B C3B C4B H9 180.000 10.0 3 +LR7 sp3_sp3_25 H7 C3B C4B O4B 180.000 10.0 3 +LR7 sp3_sp3_26 H7 C3B C4B C5B -60.000 10.0 3 +LR7 sp3_sp3_27 H7 C3B C4B H9 60.000 10.0 3 +LR7 sp3_sp3_28 C3B C4B O4B C1B -60.000 10.0 3 +LR7 sp3_sp3_29 C5B C4B O4B C1B 180.000 10.0 3 +LR7 sp3_sp3_30 H9 C4B O4B C1B 60.000 10.0 3 +LR7 const_0 C5 C4 N3 C2 0.000 0.0 1 +LR7 const_1 C5 C4 N3 H1 180.000 0.0 1 +LR7 const_2 O4 C4 N3 C2 180.000 0.0 1 +LR7 const_3 O4 C4 N3 H1 0.000 0.0 1 +LR7 const_4 N1 C2 N3 C4 0.000 0.0 1 +LR7 const_5 N1 C2 N3 H1 180.000 0.0 1 +LR7 const_6 O2 C2 N3 C4 180.000 0.0 1 +LR7 const_7 O2 C2 N3 H1 0.000 0.0 1 +LR7 const_8 N3 C2 N1 C6 0.000 0.0 1 +LR7 const_9 N3 C2 N1 C1B 180.000 0.0 1 +LR7 const_10 O2 C2 N1 C6 180.000 0.0 1 +LR7 const_11 O2 C2 N1 C1B 0.000 0.0 1 +LR7 const_12 C5 C6 N1 C2 0.000 0.0 1 +LR7 const_13 C5 C6 N1 C1B 180.000 0.0 1 +LR7 const_14 H3 C6 N1 C2 180.000 0.0 1 +LR7 const_15 H3 C6 N1 C1B 0.000 0.0 1 +LR7 const_16 C4 C5 C6 N1 0.000 0.0 1 +LR7 const_17 C4 C5 C6 H3 180.000 0.0 1 +LR7 const_18 H2 C5 C6 N1 180.000 0.0 1 +LR7 const_19 H2 C5 C6 H3 0.000 0.0 1 +LR7 const_20 N3 C4 C5 C6 0.000 0.0 1 +LR7 const_21 N3 C4 C5 H2 180.000 0.0 1 +LR7 const_22 O4 C4 C5 C6 180.000 0.0 1 +LR7 const_23 O4 C4 C5 H2 0.000 0.0 1 +LR7 sp3_sp3_31 C1B C2B "O2'" H6 180.000 10.0 3 +LR7 sp3_sp3_32 C3B C2B "O2'" H6 60.000 10.0 3 +LR7 sp3_sp3_33 H5 C2B "O2'" H6 -60.000 10.0 3 +LR7 sp2_sp3_1 C2 N1 C1B C2B 150.000 20.0 6 +LR7 sp2_sp3_2 C2 N1 C1B O4B -90.000 20.0 6 +LR7 sp2_sp3_3 C2 N1 C1B H4 30.000 20.0 6 +LR7 sp2_sp3_4 C6 N1 C1B C2B -30.000 20.0 6 +LR7 sp2_sp3_5 C6 N1 C1B O4B 90.000 20.0 6 +LR7 sp2_sp3_6 C6 N1 C1B H4 -150.000 20.0 6 +LR7 sp3_sp3_34 C2B C1B O4B C4B 180.000 10.0 3 +LR7 sp3_sp3_35 N1 C1B O4B C4B 60.000 10.0 3 +LR7 sp3_sp3_36 H4 C1B O4B C4B -60.000 10.0 3 +LR7 sp3_sp3_37 C2B C3B O3B H8 180.000 10.0 3 +LR7 sp3_sp3_38 C4B C3B O3B H8 60.000 10.0 3 +LR7 sp3_sp3_39 H7 C3B O3B H8 -60.000 10.0 3 +LR7 sp3_sp3_40 O4B C4B C5B O5B 180.000 10.0 3 +LR7 sp3_sp3_41 O4B C4B C5B H10 -60.000 10.0 3 +LR7 sp3_sp3_42 O4B C4B C5B H11 60.000 10.0 3 +LR7 sp3_sp3_43 C3B C4B C5B O5B 60.000 10.0 3 +LR7 sp3_sp3_44 C3B C4B C5B H10 180.000 10.0 3 +LR7 sp3_sp3_45 C3B C4B C5B H11 -60.000 10.0 3 +LR7 sp3_sp3_46 H9 C4B C5B O5B -60.000 10.0 3 +LR7 sp3_sp3_47 H9 C4B C5B H10 60.000 10.0 3 +LR7 sp3_sp3_48 H9 C4B C5B H11 180.000 10.0 3 +LR7 sp3_sp3_49 C4B C5B O5B PA 180.000 10.0 3 +LR7 sp3_sp3_50 H10 C5B O5B PA 60.000 10.0 3 +LR7 sp3_sp3_51 H11 C5B O5B PA -60.000 10.0 3 +LR7 sp3_sp3_52 C5B O5B PA O3A 180.000 10.0 3 +LR7 sp3_sp3_53 C5B O5B PA O1A -60.000 10.0 3 +LR7 sp3_sp3_54 C5B O5B PA O2A 60.000 10.0 3 +LR7 sp3_sp3_55 PB O3A PA O1A 180.000 10.0 3 +LR7 sp3_sp3_56 PB O3A PA O5B -60.000 10.0 3 +LR7 sp3_sp3_57 PB O3A PA O2A 60.000 10.0 3 +LR7 sp3_sp3_58 PA O3A PB O2B 180.000 10.0 3 +LR7 sp3_sp3_59 PA O3A PB "O1'" -60.000 10.0 3 +LR7 sp3_sp3_60 PA O3A PB O1B 60.000 10.0 3 +LR7 sp3_sp3_61 "C1'" "O1'" PB O3A 180.000 10.0 3 +LR7 sp3_sp3_62 "C1'" "O1'" PB O2B -60.000 10.0 3 +LR7 sp3_sp3_63 "C1'" "O1'" PB O1B 60.000 10.0 3 +LR7 sp3_sp3_64 "C5'" "C6'" "O6'" H18 180.000 10.0 3 +LR7 sp3_sp3_65 H16 "C6'" "O6'" H18 60.000 10.0 3 +LR7 sp3_sp3_66 H17 "C6'" "O6'" H18 -60.000 10.0 3 +LR7 sp3_sp3_67 "O5'" "C1'" "O1'" PB 180.000 10.0 3 +LR7 sp3_sp3_68 "C2'" "C1'" "O1'" PB 60.000 10.0 3 +LR7 sp3_sp3_69 H14 "C1'" "O1'" PB -60.000 10.0 3 +LR7 sp3_sp3_70 "C5'" "C4'" "O4'" H20 180.000 10.0 3 +LR7 sp3_sp3_71 "C3'" "C4'" "O4'" H20 60.000 10.0 3 +LR7 sp3_sp3_72 H19 "C4'" "O4'" H20 -60.000 10.0 3 +LR7 sp3_sp3_73 "C4'" "C5'" "C6'" "O6'" 180.000 10.0 3 +LR7 sp3_sp3_74 "C4'" "C5'" "C6'" H16 -60.000 10.0 3 +LR7 sp3_sp3_75 "C4'" "C5'" "C6'" H17 60.000 10.0 3 +LR7 sp3_sp3_76 "O5'" "C5'" "C6'" "O6'" 60.000 10.0 3 +LR7 sp3_sp3_77 "O5'" "C5'" "C6'" H16 180.000 10.0 3 +LR7 sp3_sp3_78 "O5'" "C5'" "C6'" H17 -60.000 10.0 3 +LR7 sp3_sp3_79 H15 "C5'" "C6'" "O6'" -60.000 10.0 3 +LR7 sp3_sp3_80 H15 "C5'" "C6'" H16 60.000 10.0 3 +LR7 sp3_sp3_81 H15 "C5'" "C6'" H17 180.000 10.0 3 +LR7 sp3_sp3_82 "C4'" "C3'" "O3'" H22 180.000 10.0 3 +LR7 sp3_sp3_83 "C2'" "C3'" "O3'" H22 60.000 10.0 3 +LR7 sp3_sp3_84 H21 "C3'" "O3'" H22 -60.000 10.0 3 +LR7 sp2_sp3_7 "C7'" "N2'" "C2'" "C3'" 0.000 20.0 6 +LR7 sp2_sp3_8 "C7'" "N2'" "C2'" "C1'" 120.000 20.0 6 +LR7 sp2_sp3_9 "C7'" "N2'" "C2'" H23 -120.000 20.0 6 +LR7 sp2_sp3_10 H24 "N2'" "C2'" "C3'" 180.000 20.0 6 +LR7 sp2_sp3_11 H24 "N2'" "C2'" "C1'" -60.000 20.0 6 +LR7 sp2_sp3_12 H24 "N2'" "C2'" H23 60.000 20.0 6 +LR7 sp2_sp2_1 "C8'" "C7'" "N2'" "C2'" 180.000 5.0 2 +LR7 sp2_sp2_2 "C8'" "C7'" "N2'" H24 0.000 5.0 2 +LR7 sp2_sp2_3 "O7'" "C7'" "N2'" "C2'" 0.000 5.0 2 +LR7 sp2_sp2_4 "O7'" "C7'" "N2'" H24 180.000 5.0 2 +LR7 sp3_sp3_85 "C8'" C40 C41 C42 180.000 10.0 3 +LR7 sp3_sp3_86 "C8'" C40 C41 H29 -60.000 10.0 3 +LR7 sp3_sp3_87 "C8'" C40 C41 H30 60.000 10.0 3 +LR7 sp3_sp3_88 H27 C40 C41 C42 60.000 10.0 3 +LR7 sp3_sp3_89 H27 C40 C41 H29 180.000 10.0 3 +LR7 sp3_sp3_90 H27 C40 C41 H30 -60.000 10.0 3 +LR7 sp3_sp3_91 H28 C40 C41 C42 -60.000 10.0 3 +LR7 sp3_sp3_92 H28 C40 C41 H29 60.000 10.0 3 +LR7 sp3_sp3_93 H28 C40 C41 H30 180.000 10.0 3 +LR7 sp2_sp3_13 "N2'" "C7'" "C8'" H25 0.000 20.0 6 +LR7 sp2_sp3_14 "N2'" "C7'" "C8'" C40 120.000 20.0 6 +LR7 sp2_sp3_15 "N2'" "C7'" "C8'" H26 -120.000 20.0 6 +LR7 sp2_sp3_16 "O7'" "C7'" "C8'" H25 180.000 20.0 6 +LR7 sp2_sp3_17 "O7'" "C7'" "C8'" C40 -60.000 20.0 6 +LR7 sp2_sp3_18 "O7'" "C7'" "C8'" H26 60.000 20.0 6 +LR7 sp3_sp3_94 C41 C40 "C8'" "C7'" 180.000 10.0 3 +LR7 sp3_sp3_95 C41 C40 "C8'" H25 -60.000 10.0 3 +LR7 sp3_sp3_96 C41 C40 "C8'" H26 60.000 10.0 3 +LR7 sp3_sp3_97 H27 C40 "C8'" "C7'" 60.000 10.0 3 +LR7 sp3_sp3_98 H27 C40 "C8'" H25 180.000 10.0 3 +LR7 sp3_sp3_99 H27 C40 "C8'" H26 -60.000 10.0 3 +LR7 sp3_sp3_100 H28 C40 "C8'" "C7'" -60.000 10.0 3 +LR7 sp3_sp3_101 H28 C40 "C8'" H25 60.000 10.0 3 +LR7 sp3_sp3_102 H28 C40 "C8'" H26 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -492,61 +568,87 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -LR7 chir_1 C1B O4B N1 C2B negative -LR7 chir_2 C2B "O2'" C1B C3B negative -LR7 chir_3 C3B O3B C4B C2B positive -LR7 chir_4 C4B O4B C3B C5B negative -LR7 chir_5 PA O3A O5B O1A both -LR7 chir_6 PB O3A "O1'" O2B both -LR7 chir_7 "C1'" "O1'" "O5'" "C2'" negative -LR7 chir_8 "C5'" "O5'" "C4'" "C6'" negative -LR7 chir_9 "C4'" "O4'" "C5'" "C3'" negative -LR7 chir_10 "C3'" "O3'" "C4'" "C2'" negative -LR7 chir_11 "C2'" "N2'" "C1'" "C3'" negative +LR7 chir_1 C1B O4B N1 C2B negative +LR7 chir_2 C2B "O2'" C1B C3B negative +LR7 chir_3 C3B O3B C4B C2B positive +LR7 chir_4 C4B O4B C3B C5B negative +LR7 chir_5 PA O3A O5B O1A both +LR7 chir_6 PB O3A "O1'" O2B both +LR7 chir_7 "C1'" "O1'" "O5'" "C2'" negative +LR7 chir_8 "C5'" "O5'" "C4'" "C6'" negative +LR7 chir_9 "C4'" "O4'" "C5'" "C3'" negative +LR7 chir_10 "C3'" "O3'" "C4'" "C2'" negative +LR7 chir_11 "C2'" "N2'" "C1'" "C3'" negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -LR7 plan-1 C1B 0.020 -LR7 plan-1 C2 0.020 -LR7 plan-1 C4 0.020 -LR7 plan-1 C5 0.020 -LR7 plan-1 C6 0.020 -LR7 plan-1 H1 0.020 -LR7 plan-1 H2 0.020 -LR7 plan-1 H3 0.020 -LR7 plan-1 N1 0.020 -LR7 plan-1 N3 0.020 -LR7 plan-1 O2 0.020 -LR7 plan-1 O4 0.020 -LR7 plan-2 "C2'" 0.020 -LR7 plan-2 "C7'" 0.020 -LR7 plan-2 H24 0.020 -LR7 plan-2 "N2'" 0.020 -LR7 plan-3 "C7'" 0.020 -LR7 plan-3 "C8'" 0.020 -LR7 plan-3 "N2'" 0.020 -LR7 plan-3 "O7'" 0.020 +LR7 plan-1 C1B 0.020 +LR7 plan-1 C2 0.020 +LR7 plan-1 C4 0.020 +LR7 plan-1 C5 0.020 +LR7 plan-1 C6 0.020 +LR7 plan-1 H1 0.020 +LR7 plan-1 H2 0.020 +LR7 plan-1 H3 0.020 +LR7 plan-1 N1 0.020 +LR7 plan-1 N3 0.020 +LR7 plan-1 O2 0.020 +LR7 plan-1 O4 0.020 +LR7 plan-2 "C2'" 0.020 +LR7 plan-2 "C7'" 0.020 +LR7 plan-2 H24 0.020 +LR7 plan-2 "N2'" 0.020 +LR7 plan-3 "C7'" 0.020 +LR7 plan-3 "C8'" 0.020 +LR7 plan-3 "N2'" 0.020 +LR7 plan-3 "O7'" 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LR7 ring-1 C1B NO +LR7 ring-1 C2B NO +LR7 ring-1 C3B NO +LR7 ring-1 O4B NO +LR7 ring-1 C4B NO +LR7 ring-2 C4 YES +LR7 ring-2 N3 YES +LR7 ring-2 C2 YES +LR7 ring-2 C5 YES +LR7 ring-2 C6 YES +LR7 ring-2 N1 YES +LR7 ring-3 C1' NO +LR7 ring-3 O5' NO +LR7 ring-3 C5' NO +LR7 ring-3 C4' NO +LR7 ring-3 C3' NO +LR7 ring-3 C2' NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -LR7 SMILES ACDLabs 12.01 O=C1C=CN(C(N1)=O)C2C(C(C(O2)COP(O)(OP(=O)(O)OC3OC(CO)C(C(O)C3NC(=O)CCCC#C)O)=O)O)O -LR7 InChI InChI 1.03 InChI=1S/C21H31N3O17P2/c1-2-3-4-5-12(26)22-14-17(30)15(28)10(8-25)39-20(14)40-43(35,36)41-42(33,34)37-9-11-16(29)18(31)19(38-11)24-7-6-13(27)23-21(24)32/h1,6-7,10-11,14-20,25,28-31H,3-5,8-9H2,(H,22,26)(H,33,34)(H,35,36)(H,23,27,32)/t10-,11-,14-,15+,16-,17-,18-,19-,20-/m1/s1 -LR7 InChIKey InChI 1.03 SPUYDPWWABYYLH-SSBRDYMUSA-N -LR7 SMILES_CANONICAL CACTVS 3.385 OC[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](NC(=O)CCCC#C)[C@@H](O)[C@H]1O -LR7 SMILES CACTVS 3.385 OC[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](NC(=O)CCCC#C)[CH](O)[CH]1O -LR7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C#CCCCC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O -LR7 SMILES "OpenEye OEToolkits" 2.0.7 C#CCCCC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O +LR7 SMILES ACDLabs 12.01 "O=C1C=CN(C(N1)=O)C2C(C(C(O2)COP(O)(OP(=O)(O)OC3OC(CO)C(C(O)C3NC(=O)CCCC#C)O)=O)O)O" +LR7 InChI InChI 1.03 "InChI=1S/C21H31N3O17P2/c1-2-3-4-5-12(26)22-14-17(30)15(28)10(8-25)39-20(14)40-43(35,36)41-42(33,34)37-9-11-16(29)18(31)19(38-11)24-7-6-13(27)23-21(24)32/h1,6-7,10-11,14-20,25,28-31H,3-5,8-9H2,(H,22,26)(H,33,34)(H,35,36)(H,23,27,32)/t10-,11-,14-,15+,16-,17-,18-,19-,20-/m1/s1" +LR7 InChIKey InChI 1.03 SPUYDPWWABYYLH-SSBRDYMUSA-N +LR7 SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](NC(=O)CCCC#C)[C@@H](O)[C@H]1O" +LR7 SMILES CACTVS 3.385 "OC[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](NC(=O)CCCC#C)[CH](O)[CH]1O" +LR7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C#CCCCC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O" +LR7 SMILES "OpenEye OEToolkits" 2.0.7 "C#CCCCC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -LR7 acedrg 243 "dictionary generator" -LR7 acedrg_database 11 "data source" -LR7 rdkit 2017.03.2 "Chemoinformatics tool" -LR7 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LR7 acedrg 326 "dictionary generator" +LR7 acedrg_database 12 "data source" +LR7 rdkit 2023.03.3 "Chemoinformatics tool" +LR7 servalcat 0.4.120 'optimization tool' diff --git a/l/LS8.cif b/l/LS8.cif index ef2e01ac6..2a923b848 100644 --- a/l/LS8.cif +++ b/l/LS8.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,119 +7,170 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -LS8 LS8 4-cyano-~{N}-(1,3-dimethyl-2-oxidanylidene-quinolin-6-yl)-2-methoxy-benzenesulfonamide NON-POLYMER 44 27 . -# +LS8 LS8 "4-cyano-~{N}-(1,3-dimethyl-2-oxidanylidene-quinolin-6-yl)-2-methoxy-benzenesulfonamide" NON-POLYMER 44 27 . + data_comp_LS8 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LS8 C15 C CR66 0 -10.911 2.743 -16.769 -LS8 C2 C CR16 0 -7.797 -1.804 -17.006 -LS8 C3 C CR6 0 -7.912 -1.937 -15.622 -LS8 C14 C CR16 0 -9.835 3.512 -17.301 -LS8 C4 C CR16 0 -9.163 -1.969 -15.019 -LS8 C5 C CR16 0 -10.306 -1.867 -15.793 -LS8 C12 C CR6 0 -10.259 5.250 -15.663 -LS8 C11 C CH3 0 -12.069 5.051 -14.002 -LS8 C6 C CR6 0 -10.213 -1.730 -17.177 -LS8 C1 C CR6 0 -8.935 -1.701 -17.789 -LS8 C18 C CSP 0 -6.718 -2.043 -14.822 -LS8 C10 C CR66 0 -11.651 3.249 -15.679 -LS8 C13 C CR6 0 -9.499 4.734 -16.781 -LS8 N2 N NSP 0 -5.742 -2.112 -14.218 -LS8 O O O2 0 -8.837 -1.571 -19.138 -LS8 C C CH3 0 -8.331 -0.342 -19.654 -LS8 S S S3 0 -11.713 -1.609 -18.102 -LS8 O1 O O 0 -11.447 -1.034 -19.384 -LS8 O2 O O 0 -12.376 -2.873 -18.025 -LS8 N N NH1 0 -12.665 -0.540 -17.325 -LS8 C7 C CR6 0 -12.290 0.732 -16.799 -LS8 C16 C CR16 0 -11.250 1.480 -17.320 -LS8 C9 C CR16 0 -12.717 2.481 -15.156 -LS8 C8 C CR16 0 -13.029 1.257 -15.702 -LS8 C17 C CH3 0 -8.354 5.529 -17.361 -LS8 O3 O O 0 -9.978 6.359 -15.165 -LS8 N1 N NR6 0 -11.310 4.501 -15.142 -LS8 H1 H H 0 -6.949 -1.783 -17.410 -LS8 H2 H H 0 -9.344 3.173 -18.026 -LS8 H3 H H 0 -9.239 -2.059 -14.087 -LS8 H4 H H 0 -11.153 -1.888 -15.385 -LS8 H5 H H 0 -11.724 5.917 -13.741 -LS8 H6 H H 0 -12.001 4.444 -13.247 -LS8 H7 H H 0 -13.002 5.149 -14.255 -LS8 H8 H H 0 -7.400 -0.242 -19.398 -LS8 H9 H H 0 -8.847 0.399 -19.295 -LS8 H10 H H 0 -8.402 -0.346 -20.622 -LS8 H11 H H 0 -13.490 -0.775 -17.224 -LS8 H12 H H 0 -10.754 1.148 -18.044 -LS8 H13 H H 0 -13.223 2.796 -14.432 -LS8 H14 H H 0 -13.745 0.756 -15.342 -LS8 H15 H H 0 -8.623 6.455 -17.472 -LS8 H16 H H 0 -8.104 5.163 -18.225 -LS8 H17 H H 0 -7.592 5.486 -16.761 +LS8 C15 C1 C CR66 0 -2.189 -0.160 -0.426 +LS8 C2 C2 C CR16 0 3.491 0.634 1.289 +LS8 C3 C3 C CR6 0 4.498 0.157 0.460 +LS8 C14 C4 C CR16 0 -3.351 -0.514 0.288 +LS8 C4 C5 C CR16 0 4.633 0.628 -0.836 +LS8 C5 C6 C CR16 0 3.754 1.585 -1.305 +LS8 C12 C7 C CR6 0 -3.412 -2.659 -0.774 +LS8 C11 C8 C CH3 0 -1.734 -3.338 -2.419 +LS8 C6 C9 C CR6 0 2.747 2.077 -0.483 +LS8 C1 C10 C CR6 0 2.600 1.607 0.820 +LS8 C18 C11 C CSP 0 5.405 -0.841 0.964 +LS8 C10 C12 C CR66 0 -1.636 -1.087 -1.333 +LS8 C13 C13 C CR6 0 -3.949 -1.730 0.116 +LS8 N2 N1 N NSP 0 6.123 -1.636 1.364 +LS8 O O1 O O 0 1.562 2.173 1.510 +LS8 C C14 C CH3 0 1.211 1.786 2.845 +LS8 S S1 S S3 0 1.626 3.291 -1.105 +LS8 O1 O2 O O 0 1.670 3.325 -2.534 +LS8 O2 O3 O O 0 1.827 4.502 -0.371 +LS8 N N2 N NH1 0 0.145 2.735 -0.707 +LS8 C7 C15 C CR6 0 -0.432 1.441 -0.928 +LS8 C16 C16 C CR16 0 -1.581 1.102 -0.246 +LS8 C9 C17 C CR16 0 -0.474 -0.720 -2.040 +LS8 C8 C18 C CR16 0 0.104 0.504 -1.850 +LS8 C17 C19 C CH3 0 -5.189 -2.150 0.864 +LS8 O3 O4 O O 0 -3.949 -3.760 -0.928 +LS8 N1 N3 N NH0 0 -2.272 -2.327 -1.487 +LS8 H1 H1 H H 0 3.412 0.307 2.168 +LS8 H2 H2 H H 0 -3.727 0.101 0.895 +LS8 H3 H3 H H 0 5.317 0.302 -1.397 +LS8 H4 H4 H H 0 3.832 1.914 -2.179 +LS8 H5 H5 H H 0 -2.228 -4.167 -2.360 +LS8 H6 H6 H H 0 -0.812 -3.533 -2.193 +LS8 H7 H7 H H 0 -1.790 -3.004 -3.328 +LS8 H8 H8 H H 0 0.993 0.840 2.863 +LS8 H9 H9 H H 0 0.440 2.300 3.136 +LS8 H10 H10 H H 0 1.958 1.960 3.441 +LS8 H11 H11 H H 0 -0.340 3.324 -0.316 +LS8 H12 H12 H H 0 -1.951 1.713 0.370 +LS8 H13 H13 H H 0 -0.074 -1.318 -2.658 +LS8 H14 H14 H H 0 0.886 0.721 -2.334 +LS8 H15 H15 H H 0 -5.885 -2.398 0.231 +LS8 H16 H16 H H 0 -5.508 -1.415 1.416 +LS8 H17 H17 H H 0 -4.985 -2.911 1.432 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LS8 C15 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{1|H<1>,1|N<3>,2|C<3>,2|C<4>} +LS8 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|S<4>} +LS8 C3 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|H<1>,1|O<2>} +LS8 C14 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +LS8 C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +LS8 C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|O<2>} +LS8 C12 C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]C)(O){1|H<1>,2|C<3>} +LS8 C11 C(N[6a]C[6a,6a]C[6a])(H)3 +LS8 C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO){1|C<3>,2|H<1>} +LS8 C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|C<2>,1|C<3>,1|H<1>} +LS8 C18 C(C[6a]C[6a]2)(N) +LS8 C10 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]C){1|O<1>,2|C<3>,3|H<1>} +LS8 C13 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(CH3){1|C<4>,2|C<3>} +LS8 N2 N(CC[6a]) +LS8 O O(C[6a]C[6a]2)(CH3) +LS8 C C(OC[6a])(H)3 +LS8 S S(C[6a]C[6a]2)(NC[6a]H)(O)2 +LS8 O1 O(SC[6a]NO) +LS8 O2 O(SC[6a]NO) +LS8 N N(C[6a]C[6a]2)(SC[6a]OO)(H) +LS8 C7 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(NHS){1|H<1>,2|C<3>} +LS8 C16 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(H){1|N<3>,2|C<3>,2|H<1>} +LS8 C9 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|C<4>,1|N<3>,3|C<3>} +LS8 C8 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +LS8 C17 C(C[6a]C[6a]2)(H)3 +LS8 O3 O(C[6a]C[6a]N[6a]) +LS8 N1 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CH3){1|C<4>,1|H<1>,3|C<3>} +LS8 H1 H(C[6a]C[6a]2) +LS8 H2 H(C[6a]C[6a,6a]C[6a]) +LS8 H3 H(C[6a]C[6a]2) +LS8 H4 H(C[6a]C[6a]2) +LS8 H5 H(CN[6a]HH) +LS8 H6 H(CN[6a]HH) +LS8 H7 H(CN[6a]HH) +LS8 H8 H(CHHO) +LS8 H9 H(CHHO) +LS8 H10 H(CHHO) +LS8 H11 H(NC[6a]S) +LS8 H12 H(C[6a]C[6a,6a]C[6a]) +LS8 H13 H(C[6a]C[6a,6a]C[6a]) +LS8 H14 H(C[6a]C[6a]2) +LS8 H15 H(CC[6a]HH) +LS8 H16 H(CC[6a]HH) +LS8 H17 H(CC[6a]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LS8 O C SINGLE n 1.424 0.0117 1.424 0.0117 -LS8 S O1 DOUBLE n 1.430 0.0100 1.430 0.0100 -LS8 C1 O SINGLE n 1.358 0.0100 1.358 0.0100 -LS8 S O2 DOUBLE n 1.430 0.0100 1.430 0.0100 -LS8 C6 S SINGLE n 1.761 0.0110 1.761 0.0110 -LS8 S N SINGLE n 1.627 0.0106 1.627 0.0106 -LS8 C2 C1 DOUBLE y 1.381 0.0100 1.381 0.0100 -LS8 C6 C1 SINGLE y 1.407 0.0102 1.407 0.0102 -LS8 C7 C16 SINGLE y 1.378 0.0104 1.378 0.0104 -LS8 C15 C16 DOUBLE y 1.411 0.0154 1.411 0.0154 -LS8 C2 C3 SINGLE y 1.393 0.0100 1.393 0.0100 -LS8 C5 C6 DOUBLE y 1.388 0.0100 1.388 0.0100 -LS8 N C7 SINGLE n 1.422 0.0124 1.422 0.0124 -LS8 C15 C14 SINGLE y 1.419 0.0175 1.419 0.0175 -LS8 C14 C13 DOUBLE y 1.369 0.0106 1.369 0.0106 -LS8 C13 C17 SINGLE n 1.507 0.0128 1.507 0.0128 -LS8 C7 C8 DOUBLE y 1.421 0.0100 1.421 0.0100 -LS8 C15 C10 SINGLE y 1.403 0.0100 1.403 0.0100 -LS8 C12 C13 SINGLE y 1.443 0.0100 1.443 0.0100 -LS8 C9 C8 SINGLE y 1.373 0.0100 1.373 0.0100 -LS8 C3 C18 SINGLE n 1.442 0.0100 1.442 0.0100 -LS8 C3 C4 DOUBLE y 1.387 0.0100 1.387 0.0100 -LS8 C10 C9 DOUBLE y 1.405 0.0100 1.405 0.0100 -LS8 C10 N1 SINGLE y 1.392 0.0100 1.392 0.0100 -LS8 C4 C5 SINGLE y 1.381 0.0100 1.381 0.0100 -LS8 C12 N1 SINGLE y 1.380 0.0100 1.380 0.0100 -LS8 C12 O3 DOUBLE n 1.242 0.0172 1.242 0.0172 -LS8 C11 N1 SINGLE n 1.467 0.0100 1.467 0.0100 -LS8 C18 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -LS8 C2 H1 SINGLE n 1.082 0.0130 0.940 0.0117 -LS8 C14 H2 SINGLE n 1.082 0.0130 0.939 0.0158 -LS8 C4 H3 SINGLE n 1.082 0.0130 0.940 0.0144 -LS8 C5 H4 SINGLE n 1.082 0.0130 0.940 0.0163 -LS8 C11 H5 SINGLE n 1.089 0.0100 0.971 0.0182 -LS8 C11 H6 SINGLE n 1.089 0.0100 0.971 0.0182 -LS8 C11 H7 SINGLE n 1.089 0.0100 0.971 0.0182 -LS8 C H8 SINGLE n 1.089 0.0100 0.971 0.0157 -LS8 C H9 SINGLE n 1.089 0.0100 0.971 0.0157 -LS8 C H10 SINGLE n 1.089 0.0100 0.971 0.0157 -LS8 N H11 SINGLE n 1.016 0.0100 0.863 0.0160 -LS8 C16 H12 SINGLE n 1.082 0.0130 0.940 0.0175 -LS8 C9 H13 SINGLE n 1.082 0.0130 0.939 0.0151 -LS8 C8 H14 SINGLE n 1.082 0.0130 0.945 0.0117 -LS8 C17 H15 SINGLE n 1.089 0.0100 0.971 0.0135 -LS8 C17 H16 SINGLE n 1.089 0.0100 0.971 0.0135 -LS8 C17 H17 SINGLE n 1.089 0.0100 0.971 0.0135 +LS8 O C SINGLE n 1.424 0.0142 1.424 0.0142 +LS8 S O1 DOUBLE n 1.430 0.0100 1.430 0.0100 +LS8 C1 O SINGLE n 1.359 0.0100 1.359 0.0100 +LS8 S O2 DOUBLE n 1.430 0.0100 1.430 0.0100 +LS8 C6 S SINGLE n 1.762 0.0100 1.762 0.0100 +LS8 S N SINGLE n 1.628 0.0112 1.628 0.0112 +LS8 C2 C1 DOUBLE y 1.390 0.0116 1.390 0.0116 +LS8 C6 C1 SINGLE y 1.389 0.0100 1.389 0.0100 +LS8 C7 C16 SINGLE y 1.378 0.0100 1.378 0.0100 +LS8 C15 C16 DOUBLE y 1.413 0.0100 1.413 0.0100 +LS8 C2 C3 SINGLE y 1.391 0.0115 1.391 0.0115 +LS8 C5 C6 DOUBLE y 1.387 0.0100 1.387 0.0100 +LS8 N C7 SINGLE n 1.424 0.0131 1.424 0.0131 +LS8 C15 C14 SINGLE y 1.414 0.0138 1.414 0.0138 +LS8 C14 C13 DOUBLE y 1.367 0.0100 1.367 0.0100 +LS8 C13 C17 SINGLE n 1.506 0.0109 1.506 0.0109 +LS8 C7 C8 DOUBLE y 1.413 0.0180 1.413 0.0180 +LS8 C15 C10 SINGLE y 1.411 0.0100 1.411 0.0100 +LS8 C12 C13 SINGLE y 1.392 0.0111 1.392 0.0111 +LS8 C9 C8 SINGLE y 1.367 0.0100 1.367 0.0100 +LS8 C3 C18 SINGLE n 1.440 0.0100 1.440 0.0100 +LS8 C3 C4 DOUBLE y 1.389 0.0109 1.389 0.0109 +LS8 C10 C9 DOUBLE y 1.403 0.0100 1.403 0.0100 +LS8 C10 N1 SINGLE y 1.393 0.0100 1.393 0.0100 +LS8 C4 C5 SINGLE y 1.383 0.0100 1.383 0.0100 +LS8 C12 N1 SINGLE y 1.377 0.0100 1.377 0.0100 +LS8 C12 O3 DOUBLE n 1.234 0.0100 1.234 0.0100 +LS8 C11 N1 SINGLE n 1.468 0.0100 1.468 0.0100 +LS8 C18 N2 TRIPLE n 1.143 0.0104 1.143 0.0104 +LS8 C2 H1 SINGLE n 1.085 0.0150 0.942 0.0179 +LS8 C14 H2 SINGLE n 1.085 0.0150 0.943 0.0200 +LS8 C4 H3 SINGLE n 1.085 0.0150 0.943 0.0163 +LS8 C5 H4 SINGLE n 1.085 0.0150 0.937 0.0168 +LS8 C11 H5 SINGLE n 1.092 0.0100 0.969 0.0163 +LS8 C11 H6 SINGLE n 1.092 0.0100 0.969 0.0163 +LS8 C11 H7 SINGLE n 1.092 0.0100 0.969 0.0163 +LS8 C H8 SINGLE n 1.092 0.0100 0.971 0.0159 +LS8 C H9 SINGLE n 1.092 0.0100 0.971 0.0159 +LS8 C H10 SINGLE n 1.092 0.0100 0.971 0.0159 +LS8 N H11 SINGLE n 1.013 0.0120 0.856 0.0200 +LS8 C16 H12 SINGLE n 1.085 0.0150 0.943 0.0160 +LS8 C9 H13 SINGLE n 1.085 0.0150 0.950 0.0100 +LS8 C8 H14 SINGLE n 1.085 0.0150 0.945 0.0107 +LS8 C17 H15 SINGLE n 1.092 0.0100 0.972 0.0144 +LS8 C17 H16 SINGLE n 1.092 0.0100 0.972 0.0144 +LS8 C17 H17 SINGLE n 1.092 0.0100 0.972 0.0144 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -128,83 +178,84 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LS8 C16 C15 C14 122.312 1.50 -LS8 C16 C15 C10 119.063 1.50 -LS8 C14 C15 C10 118.626 1.50 -LS8 C1 C2 C3 119.975 1.50 -LS8 C1 C2 H1 119.761 1.50 -LS8 C3 C2 H1 120.264 1.50 -LS8 C2 C3 C18 118.977 1.50 -LS8 C2 C3 C4 121.118 1.50 -LS8 C18 C3 C4 119.905 1.50 -LS8 C15 C14 C13 121.056 1.50 -LS8 C15 C14 H2 119.651 1.50 -LS8 C13 C14 H2 119.293 1.50 -LS8 C3 C4 C5 120.185 1.50 -LS8 C3 C4 H3 120.311 1.50 -LS8 C5 C4 H3 119.504 1.50 -LS8 C6 C5 C4 119.871 1.50 -LS8 C6 C5 H4 119.853 1.50 -LS8 C4 C5 H4 120.276 1.50 -LS8 C13 C12 N1 119.889 3.00 -LS8 C13 C12 O3 121.555 1.50 -LS8 N1 C12 O3 118.556 1.50 -LS8 N1 C11 H5 109.345 1.50 -LS8 N1 C11 H6 109.345 1.50 -LS8 N1 C11 H7 109.345 1.50 -LS8 H5 C11 H6 109.454 1.88 -LS8 H5 C11 H7 109.454 1.88 -LS8 H6 C11 H7 109.454 1.88 -LS8 S C6 C1 120.728 1.50 -LS8 S C6 C5 119.619 1.50 -LS8 C1 C6 C5 119.652 1.50 -LS8 O C1 C2 122.853 3.00 -LS8 O C1 C6 117.950 1.50 -LS8 C2 C1 C6 119.198 1.50 -LS8 C3 C18 N2 177.968 1.50 -LS8 C15 C10 C9 120.503 1.50 -LS8 C15 C10 N1 119.305 1.50 -LS8 C9 C10 N1 120.192 1.50 -LS8 C14 C13 C17 120.896 1.50 -LS8 C14 C13 C12 118.822 1.74 -LS8 C17 C13 C12 120.282 1.50 -LS8 C O C1 117.653 1.50 -LS8 O C H8 109.428 1.50 -LS8 O C H9 109.428 1.50 -LS8 O C H10 109.428 1.50 -LS8 H8 C H9 109.509 1.50 -LS8 H8 C H10 109.509 1.50 -LS8 H9 C H10 109.509 1.50 -LS8 O1 S O2 119.445 1.50 -LS8 O1 S C6 108.022 1.50 -LS8 O1 S N 106.760 2.22 -LS8 O2 S C6 108.022 1.50 -LS8 O2 S N 106.760 2.22 -LS8 C6 S N 106.766 1.50 -LS8 S N C7 124.759 3.00 -LS8 S N H11 117.445 1.95 -LS8 C7 N H11 117.795 1.56 -LS8 C16 C7 N 120.602 2.31 -LS8 C16 C7 C8 119.412 2.03 -LS8 N C7 C8 119.986 2.41 -LS8 C7 C16 C15 120.381 1.50 -LS8 C7 C16 H12 119.739 1.50 -LS8 C15 C16 H12 119.881 1.50 -LS8 C8 C9 C10 119.998 1.50 -LS8 C8 C9 H13 119.812 1.50 -LS8 C10 C9 H13 120.191 1.50 -LS8 C7 C8 C9 120.645 1.50 -LS8 C7 C8 H14 119.638 1.50 -LS8 C9 C8 H14 119.717 1.50 -LS8 C13 C17 H15 109.580 1.50 -LS8 C13 C17 H16 109.580 1.50 -LS8 C13 C17 H17 109.580 1.50 -LS8 H15 C17 H16 109.348 1.50 -LS8 H15 C17 H17 109.348 1.50 -LS8 H16 C17 H17 109.348 1.50 -LS8 C10 N1 C12 122.302 1.50 -LS8 C10 N1 C11 119.960 1.50 -LS8 C12 N1 C11 117.738 1.50 +LS8 C16 C15 C14 121.814 1.96 +LS8 C16 C15 C10 119.194 1.50 +LS8 C14 C15 C10 118.992 1.50 +LS8 C1 C2 C3 119.944 1.50 +LS8 C1 C2 H1 119.362 1.50 +LS8 C3 C2 H1 120.694 1.50 +LS8 C2 C3 C18 118.925 1.50 +LS8 C2 C3 C4 121.183 1.50 +LS8 C18 C3 C4 119.892 1.50 +LS8 C15 C14 C13 121.324 1.50 +LS8 C15 C14 H2 119.476 1.50 +LS8 C13 C14 H2 119.200 1.50 +LS8 C3 C4 C5 119.840 1.50 +LS8 C3 C4 H3 120.467 1.50 +LS8 C5 C4 H3 119.692 1.50 +LS8 C6 C5 C4 119.920 1.50 +LS8 C6 C5 H4 119.189 3.00 +LS8 C4 C5 H4 120.891 1.50 +LS8 C13 C12 N1 118.380 1.50 +LS8 C13 C12 O3 121.731 1.50 +LS8 N1 C12 O3 119.889 1.81 +LS8 N1 C11 H5 109.365 1.50 +LS8 N1 C11 H6 109.365 1.50 +LS8 N1 C11 H7 109.365 1.50 +LS8 H5 C11 H6 109.451 3.00 +LS8 H5 C11 H7 109.451 3.00 +LS8 H6 C11 H7 109.451 3.00 +LS8 S C6 C1 120.437 1.87 +LS8 S C6 C5 119.657 1.50 +LS8 C1 C6 C5 119.907 1.50 +LS8 O C1 C2 124.326 1.50 +LS8 O C1 C6 116.470 1.50 +LS8 C2 C1 C6 119.205 1.50 +LS8 C3 C18 N2 180.000 3.00 +LS8 C15 C10 C9 119.654 1.50 +LS8 C15 C10 N1 119.260 1.50 +LS8 C9 C10 N1 121.086 1.50 +LS8 C14 C13 C17 123.336 1.50 +LS8 C14 C13 C12 119.136 2.79 +LS8 C17 C13 C12 117.528 3.00 +LS8 C O C1 117.743 1.50 +LS8 O C H8 109.437 1.50 +LS8 O C H9 109.437 1.50 +LS8 O C H10 109.437 1.50 +LS8 H8 C H9 109.501 1.55 +LS8 H8 C H10 109.501 1.55 +LS8 H9 C H10 109.501 1.55 +LS8 O1 S O2 119.362 1.50 +LS8 O1 S C6 108.321 2.12 +LS8 O1 S N 106.816 3.00 +LS8 O2 S C6 108.321 2.12 +LS8 O2 S N 106.816 3.00 +LS8 C6 S N 106.063 2.85 +LS8 S N C7 125.592 3.00 +LS8 S N H11 116.139 3.00 +LS8 C7 N H11 118.270 3.00 +LS8 C16 C7 N 120.811 3.00 +LS8 C16 C7 C8 119.576 3.00 +LS8 N C7 C8 119.612 3.00 +LS8 C7 C16 C15 120.369 1.50 +LS8 C7 C16 H12 119.699 1.50 +LS8 C15 C16 H12 119.931 1.50 +LS8 C8 C9 C10 120.602 1.50 +LS8 C8 C9 H13 119.540 1.50 +LS8 C10 C9 H13 119.858 1.50 +LS8 C7 C8 C9 120.605 1.50 +LS8 C7 C8 H14 119.700 1.50 +LS8 C9 C8 H14 119.695 1.50 +LS8 C13 C17 H15 109.574 1.50 +LS8 C13 C17 H16 109.574 1.50 +LS8 C13 C17 H17 109.574 1.50 +LS8 H15 C17 H16 109.334 1.91 +LS8 H15 C17 H17 109.334 1.91 +LS8 H16 C17 H17 109.334 1.91 +LS8 C10 N1 C12 122.909 1.50 +LS8 C10 N1 C11 119.733 1.50 +LS8 C12 N1 C11 117.358 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -215,31 +266,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LS8 const_65 C9 C10 C15 C16 0.000 10.0 2 -LS8 const_23 C14 C15 C16 C7 180.000 10.0 2 -LS8 const_sp2_sp2_2 C13 C14 C15 C16 180.000 5.0 2 -LS8 const_37 C15 C10 C9 C8 0.000 10.0 2 -LS8 const_18 C15 C10 N1 C11 180.000 10.0 2 -LS8 sp2_sp3_13 C14 C13 C17 H15 150.000 10.0 6 -LS8 sp3_sp3_2 H8 C O C1 -60.000 10.0 3 -LS8 sp2_sp3_8 C7 N S O1 120.000 10.0 6 -LS8 sp2_sp2_3 C16 C7 N S 180.000 5.0 2 -LS8 const_62 C1 C2 C3 C18 180.000 10.0 2 -LS8 const_43 O C1 C2 C3 180.000 10.0 2 -LS8 const_26 C15 C16 C7 N 180.000 10.0 2 -LS8 const_31 N C7 C8 C9 180.000 10.0 2 -LS8 const_33 C7 C8 C9 C10 0.000 10.0 2 -LS8 other_tor_1 N2 C18 C3 C2 90.000 10.0 1 -LS8 const_59 C18 C3 C4 C5 180.000 10.0 2 -LS8 const_sp2_sp2_7 C17 C13 C14 C15 180.000 5.0 2 -LS8 const_53 C3 C4 C5 C6 0.000 10.0 2 -LS8 const_50 C4 C5 C6 S 180.000 10.0 2 -LS8 const_12 O3 C12 C13 C17 0.000 10.0 2 -LS8 const_16 O3 C12 N1 C11 0.000 10.0 2 -LS8 sp2_sp3_19 C10 N1 C11 H5 150.000 10.0 6 -LS8 sp2_sp3_1 C1 C6 S O1 150.000 10.0 6 -LS8 const_48 O C1 C6 S 0.000 10.0 2 -LS8 sp2_sp2_1 C2 C1 O C 180.000 5.0 2 +LS8 const_0 C9 C10 C15 C16 0.000 0.0 1 +LS8 const_1 C14 C15 C16 C7 180.000 0.0 1 +LS8 const_2 C13 C14 C15 C16 180.000 0.0 1 +LS8 const_3 C15 C10 C9 C8 0.000 0.0 1 +LS8 const_4 C15 C10 N1 C11 180.000 0.0 1 +LS8 sp2_sp3_1 C14 C13 C17 H15 150.000 20.0 6 +LS8 sp2_sp3_2 H8 C O C1 -60.000 20.0 3 +LS8 sp2_sp3_3 C7 N S O1 120.000 20.0 6 +LS8 sp2_sp2_1 C16 C7 N S 180.000 5.0 2 +LS8 const_5 C1 C2 C3 C18 180.000 0.0 1 +LS8 const_6 O C1 C2 C3 180.000 0.0 1 +LS8 const_7 C15 C16 C7 N 180.000 0.0 1 +LS8 const_8 N C7 C8 C9 180.000 0.0 1 +LS8 const_9 C7 C8 C9 C10 0.000 0.0 1 +LS8 const_10 C18 C3 C4 C5 180.000 0.0 1 +LS8 const_11 C17 C13 C14 C15 180.000 0.0 1 +LS8 const_12 C3 C4 C5 C6 0.000 0.0 1 +LS8 const_13 C4 C5 C6 S 180.000 0.0 1 +LS8 const_14 O3 C12 C13 C17 0.000 0.0 1 +LS8 const_15 O3 C12 N1 C11 0.000 0.0 1 +LS8 sp2_sp3_4 C10 N1 C11 H5 150.000 20.0 6 +LS8 sp2_sp3_5 C1 C6 S O1 150.000 20.0 6 +LS8 const_16 O C1 C6 S 0.000 0.0 1 +LS8 sp2_sp2_2 C2 C1 O C 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -248,64 +299,97 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -LS8 chir_1 S O1 O2 N both +LS8 chir_1 S O1 O2 N both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -LS8 plan-1 C10 0.020 -LS8 plan-1 C11 0.020 -LS8 plan-1 C12 0.020 -LS8 plan-1 C13 0.020 -LS8 plan-1 C14 0.020 -LS8 plan-1 C15 0.020 -LS8 plan-1 C16 0.020 -LS8 plan-1 C17 0.020 -LS8 plan-1 C7 0.020 -LS8 plan-1 C8 0.020 -LS8 plan-1 C9 0.020 -LS8 plan-1 H12 0.020 -LS8 plan-1 H13 0.020 -LS8 plan-1 H14 0.020 -LS8 plan-1 H2 0.020 -LS8 plan-1 N 0.020 -LS8 plan-1 N1 0.020 -LS8 plan-1 O3 0.020 -LS8 plan-2 C1 0.020 -LS8 plan-2 C18 0.020 -LS8 plan-2 C2 0.020 -LS8 plan-2 C3 0.020 -LS8 plan-2 C4 0.020 -LS8 plan-2 C5 0.020 -LS8 plan-2 C6 0.020 -LS8 plan-2 H1 0.020 -LS8 plan-2 H3 0.020 -LS8 plan-2 H4 0.020 -LS8 plan-2 O 0.020 -LS8 plan-2 S 0.020 -LS8 plan-3 C7 0.020 -LS8 plan-3 H11 0.020 -LS8 plan-3 N 0.020 -LS8 plan-3 S 0.020 +LS8 plan-1 C10 0.020 +LS8 plan-1 C11 0.020 +LS8 plan-1 C12 0.020 +LS8 plan-1 C13 0.020 +LS8 plan-1 C14 0.020 +LS8 plan-1 C15 0.020 +LS8 plan-1 C16 0.020 +LS8 plan-1 C17 0.020 +LS8 plan-1 C9 0.020 +LS8 plan-1 H2 0.020 +LS8 plan-1 N1 0.020 +LS8 plan-1 O3 0.020 +LS8 plan-2 C10 0.020 +LS8 plan-2 C14 0.020 +LS8 plan-2 C15 0.020 +LS8 plan-2 C16 0.020 +LS8 plan-2 C7 0.020 +LS8 plan-2 C8 0.020 +LS8 plan-2 C9 0.020 +LS8 plan-2 H12 0.020 +LS8 plan-2 H13 0.020 +LS8 plan-2 H14 0.020 +LS8 plan-2 N 0.020 +LS8 plan-2 N1 0.020 +LS8 plan-3 C1 0.020 +LS8 plan-3 C18 0.020 +LS8 plan-3 C2 0.020 +LS8 plan-3 C3 0.020 +LS8 plan-3 C4 0.020 +LS8 plan-3 C5 0.020 +LS8 plan-3 C6 0.020 +LS8 plan-3 H1 0.020 +LS8 plan-3 H3 0.020 +LS8 plan-3 H4 0.020 +LS8 plan-3 O 0.020 +LS8 plan-3 S 0.020 +LS8 plan-4 C7 0.020 +LS8 plan-4 H11 0.020 +LS8 plan-4 N 0.020 +LS8 plan-4 S 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LS8 ring-1 C15 YES +LS8 ring-1 C14 YES +LS8 ring-1 C12 YES +LS8 ring-1 C10 YES +LS8 ring-1 C13 YES +LS8 ring-1 N1 YES +LS8 ring-2 C15 YES +LS8 ring-2 C10 YES +LS8 ring-2 C7 YES +LS8 ring-2 C16 YES +LS8 ring-2 C9 YES +LS8 ring-2 C8 YES +LS8 ring-3 C2 YES +LS8 ring-3 C3 YES +LS8 ring-3 C4 YES +LS8 ring-3 C5 YES +LS8 ring-3 C6 YES +LS8 ring-3 C1 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -LS8 InChI InChI 1.03 InChI=1S/C19H17N3O4S/c1-12-8-14-10-15(5-6-16(14)22(2)19(12)23)21-27(24,25)18-7-4-13(11-20)9-17(18)26-3/h4-10,21H,1-3H3 -LS8 InChIKey InChI 1.03 UEMQPCYDWCSVCU-UHFFFAOYSA-N -LS8 SMILES_CANONICAL CACTVS 3.385 COc1cc(ccc1[S](=O)(=O)Nc2ccc3N(C)C(=O)C(=Cc3c2)C)C#N -LS8 SMILES CACTVS 3.385 COc1cc(ccc1[S](=O)(=O)Nc2ccc3N(C)C(=O)C(=Cc3c2)C)C#N -LS8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC1=Cc2cc(ccc2N(C1=O)C)NS(=O)(=O)c3ccc(cc3OC)C#N -LS8 SMILES "OpenEye OEToolkits" 2.0.6 CC1=Cc2cc(ccc2N(C1=O)C)NS(=O)(=O)c3ccc(cc3OC)C#N +LS8 InChI InChI 1.03 "InChI=1S/C19H17N3O4S/c1-12-8-14-10-15(5-6-16(14)22(2)19(12)23)21-27(24,25)18-7-4-13(11-20)9-17(18)26-3/h4-10,21H,1-3H3" +LS8 InChIKey InChI 1.03 UEMQPCYDWCSVCU-UHFFFAOYSA-N +LS8 SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1[S](=O)(=O)Nc2ccc3N(C)C(=O)C(=Cc3c2)C)C#N" +LS8 SMILES CACTVS 3.385 "COc1cc(ccc1[S](=O)(=O)Nc2ccc3N(C)C(=O)C(=Cc3c2)C)C#N" +LS8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=Cc2cc(ccc2N(C1=O)C)NS(=O)(=O)c3ccc(cc3OC)C#N" +LS8 SMILES "OpenEye OEToolkits" 2.0.6 "CC1=Cc2cc(ccc2N(C1=O)C)NS(=O)(=O)c3ccc(cc3OC)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -LS8 acedrg 243 "dictionary generator" -LS8 acedrg_database 11 "data source" -LS8 rdkit 2017.03.2 "Chemoinformatics tool" -LS8 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LS8 acedrg 326 "dictionary generator" +LS8 acedrg_database 12 "data source" +LS8 rdkit 2023.03.3 "Chemoinformatics tool" +LS8 servalcat 0.4.120 'optimization tool' diff --git a/l/LTQ.cif b/l/LTQ.cif index c062ac9b9..7b27ea987 100644 --- a/l/LTQ.cif +++ b/l/LTQ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,127 +7,182 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -LTQ LTQ (4S)-3-{[4-(4-cyano-2-methylphenyl)piperazin-1-yl]sulfonyl}-N-hydroxy-1,3-thiazolidine-4-carboxamide NON-POLYMER 48 27 . -# +LTQ LTQ "(4S)-3-{[4-(4-cyano-2-methylphenyl)piperazin-1-yl]sulfonyl}-N-hydroxy-1,3-thiazolidine-4-carboxamide" NON-POLYMER 48 27 . + data_comp_LTQ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LTQ O24 O O 0 47.688 18.611 9.604 -LTQ C23 C C 0 48.666 17.930 9.292 -LTQ N25 N NH1 0 48.901 16.748 9.839 -LTQ O26 O OH1 0 48.061 16.203 10.803 -LTQ C19 C CH1 0 49.666 18.422 8.249 -LTQ C20 C CH2 0 49.031 18.631 6.873 -LTQ S21 S S2 0 48.546 20.363 6.834 -LTQ C22 C CH2 0 50.124 20.748 7.644 -LTQ N18 N NT 0 50.250 19.727 8.665 -LTQ S13 S S3 0 51.512 19.789 9.702 -LTQ O16 O O 0 51.696 18.489 10.239 -LTQ O17 O O 0 52.589 20.413 9.021 -LTQ N10 N NT 0 51.098 20.754 10.960 -LTQ C11 C CH2 0 49.815 20.475 11.616 -LTQ C12 C CH2 0 49.795 20.999 13.036 -LTQ C09 C CH2 0 51.410 22.186 10.860 -LTQ C08 C CH2 0 50.727 23.009 11.932 -LTQ N07 N NR6 0 50.566 22.244 13.176 -LTQ C04 C CR6 0 51.076 22.673 14.395 -LTQ C05 C CR16 0 52.300 22.187 14.864 -LTQ C06 C CR16 0 52.801 22.621 16.078 -LTQ C03 C CR6 0 50.343 23.610 15.155 -LTQ C15 C CH3 0 49.021 24.157 14.683 -LTQ C02 C CR16 0 50.871 24.029 16.372 -LTQ C01 C CR6 0 52.088 23.542 16.835 -LTQ C14 C CSP 0 52.603 23.995 18.093 -LTQ N27 N NSP 0 53.017 24.385 19.092 -LTQ H1 H H 0 49.595 16.265 9.615 -LTQ H2 H H 0 48.424 16.342 11.578 -LTQ H3 H H 0 50.388 17.755 8.132 -LTQ H4 H H 0 49.674 18.449 6.165 -LTQ H5 H H 0 48.251 18.062 6.744 -LTQ H6 H H 0 50.106 21.635 8.046 -LTQ H7 H H 0 50.862 20.695 7.012 -LTQ H8 H H 0 49.089 20.887 11.107 -LTQ H9 H H 0 49.658 19.509 11.633 -LTQ H10 H H 0 50.168 20.320 13.636 -LTQ H11 H H 0 48.868 21.163 13.306 -LTQ H12 H H 0 51.134 22.517 9.982 -LTQ H13 H H 0 52.378 22.310 10.934 -LTQ H14 H H 0 49.847 23.299 11.610 -LTQ H15 H H 0 51.261 23.813 12.110 -LTQ H16 H H 0 52.784 21.563 14.352 -LTQ H17 H H 0 53.626 22.288 16.385 -LTQ H18 H H 0 48.638 24.733 15.364 -LTQ H19 H H 0 48.411 23.423 14.504 -LTQ H20 H H 0 49.154 24.669 13.868 -LTQ H21 H H 0 50.390 24.655 16.889 +LTQ O24 O1 O O 0 -2.575 1.689 -2.532 +LTQ C23 C1 C C 0 -3.737 1.637 -2.119 +LTQ N25 N1 N NH1 0 -4.725 1.587 -2.999 +LTQ O26 O2 O OH1 0 -4.481 1.550 -4.368 +LTQ C19 C2 C CH1 0 -3.957 1.666 -0.603 +LTQ C20 C3 C CH2 0 -5.306 1.178 0.003 +LTQ S21 S1 S S2 0 -5.049 1.249 1.794 +LTQ C22 C4 C CH2 0 -3.232 1.188 1.563 +LTQ N18 N2 N N30 0 -3.043 0.786 0.176 +LTQ S13 S2 S S3 0 -2.632 -0.776 -0.160 +LTQ O16 O3 O O 0 -2.980 -1.066 -1.518 +LTQ O17 O4 O O 0 -3.206 -1.608 0.855 +LTQ N10 N3 N N30 0 -0.991 -0.899 -0.050 +LTQ C11 C5 C CH2 0 -0.328 -1.064 1.265 +LTQ C12 C6 C CH2 0 1.018 -1.743 1.096 +LTQ C09 C7 C CH2 0 -0.161 -0.168 -1.032 +LTQ C08 C8 C CH2 0 1.133 -0.929 -1.235 +LTQ N07 N4 N NH0 0 1.838 -1.099 0.050 +LTQ C04 C9 C CR6 0 3.147 -0.483 0.281 +LTQ C05 C10 C CR16 0 3.322 0.883 0.033 +LTQ C06 C11 C CR16 0 4.521 1.511 0.275 +LTQ C03 C12 C CR6 0 4.200 -1.207 0.904 +LTQ C15 C13 C CH3 0 4.136 -2.682 1.224 +LTQ C02 C14 C CR16 0 5.409 -0.546 1.120 +LTQ C01 C15 C CR6 0 5.571 0.798 0.823 +LTQ C14 C16 C CSP 0 6.831 1.443 1.087 +LTQ N27 N5 N NSP 0 7.832 1.955 1.296 +LTQ H1 H1 H H 0 -5.575 1.590 -2.778 +LTQ H2 H2 H H 0 -5.076 2.060 -4.749 +LTQ H3 H3 H H 0 -3.854 2.604 -0.312 +LTQ H4 H4 H H 0 -6.038 1.767 -0.264 +LTQ H5 H5 H H 0 -5.508 0.266 -0.281 +LTQ H6 H6 H H 0 -2.830 0.542 2.172 +LTQ H7 H7 H H 0 -2.831 2.061 1.731 +LTQ H8 H8 H H 0 -0.889 -1.606 1.852 +LTQ H9 H9 H H 0 -0.205 -0.190 1.685 +LTQ H10 H10 H H 0 0.879 -2.687 0.870 +LTQ H11 H11 H H 0 1.492 -1.706 1.951 +LTQ H12 H12 H H 0 0.030 0.734 -0.705 +LTQ H13 H13 H H 0 -0.633 -0.092 -1.884 +LTQ H14 H14 H H 0 1.698 -0.445 -1.870 +LTQ H15 H15 H H 0 0.933 -1.808 -1.621 +LTQ H16 H16 H H 0 2.616 1.378 -0.342 +LTQ H17 H17 H H 0 4.619 2.427 0.071 +LTQ H18 H18 H H 0 5.032 -3.059 1.252 +LTQ H19 H19 H H 0 3.625 -3.144 0.539 +LTQ H20 H20 H H 0 3.710 -2.810 2.088 +LTQ H21 H21 H H 0 6.130 -1.030 1.492 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LTQ O24 O(CC[5]N) +LTQ C23 C(C[5]C[5]N[5]H)(NHO)(O) +LTQ N25 N(CC[5]O)(OH)(H) +LTQ O26 O(NCH)(H) +LTQ C19 C[5](C[5]S[5]HH)(N[5]C[5]S)(CNO)(H){2|H<1>} +LTQ C20 C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|S<4>,2|H<1>} +LTQ S21 S[5](C[5]C[5]HH)(C[5]N[5]HH){1|C<3>,1|H<1>,1|S<4>} +LTQ C22 C[5](N[5]C[5]S)(S[5]C[5])(H)2{1|C<3>,3|H<1>} +LTQ N18 N[5](C[5]C[5]CH)(C[5]S[5]HH)(SN[6]OO){2|H<1>} +LTQ S13 S(N[5]C[5]2)(N[6]C[6]2)(O)2 +LTQ O16 O(SN[5]N[6]O) +LTQ O17 O(SN[5]N[6]O) +LTQ N10 N[6](C[6]C[6]HH)2(SN[5]OO){1|N<3>,4|H<1>} +LTQ C11 C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>} +LTQ C12 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<4>,1|S<4>,2|C<3>,2|H<1>} +LTQ C09 C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>} +LTQ C08 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<4>,1|S<4>,2|C<3>,2|H<1>} +LTQ N07 N[6](C[6a]C[6a]2)(C[6]C[6]HH)2{1|C<4>,1|N<3>,2|C<3>,5|H<1>} +LTQ C04 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(N[6]C[6]2){1|C<3>,2|C<4>,6|H<1>} +LTQ C05 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,3|C<4>} +LTQ C06 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +LTQ C03 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CH3){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +LTQ C15 C(C[6a]C[6a]2)(H)3 +LTQ C02 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|N<3>} +LTQ C01 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|H<1>} +LTQ C14 C(C[6a]C[6a]2)(N) +LTQ N27 N(CC[6a]) +LTQ H1 H(NCO) +LTQ H2 H(ON) +LTQ H3 H(C[5]C[5]N[5]C) +LTQ H4 H(C[5]C[5]S[5]H) +LTQ H5 H(C[5]C[5]S[5]H) +LTQ H6 H(C[5]N[5]S[5]H) +LTQ H7 H(C[5]N[5]S[5]H) +LTQ H8 H(C[6]C[6]N[6]H) +LTQ H9 H(C[6]C[6]N[6]H) +LTQ H10 H(C[6]C[6]N[6]H) +LTQ H11 H(C[6]C[6]N[6]H) +LTQ H12 H(C[6]C[6]N[6]H) +LTQ H13 H(C[6]C[6]N[6]H) +LTQ H14 H(C[6]C[6]N[6]H) +LTQ H15 H(C[6]C[6]N[6]H) +LTQ H16 H(C[6a]C[6a]2) +LTQ H17 H(C[6a]C[6a]2) +LTQ H18 H(CC[6a]HH) +LTQ H19 H(CC[6a]HH) +LTQ H20 H(CC[6a]HH) +LTQ H21 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LTQ C20 S21 SINGLE n 1.806 0.0170 1.806 0.0170 -LTQ S21 C22 SINGLE n 1.825 0.0146 1.825 0.0146 -LTQ C19 C20 SINGLE n 1.514 0.0200 1.514 0.0200 -LTQ C22 N18 SINGLE n 1.447 0.0103 1.447 0.0103 -LTQ S13 O17 DOUBLE n 1.418 0.0100 1.418 0.0100 -LTQ C19 N18 SINGLE n 1.473 0.0137 1.473 0.0137 -LTQ N18 S13 SINGLE n 1.627 0.0113 1.627 0.0113 -LTQ C23 C19 SINGLE n 1.523 0.0117 1.523 0.0117 -LTQ S13 O16 DOUBLE n 1.418 0.0100 1.418 0.0100 -LTQ S13 N10 SINGLE n 1.634 0.0122 1.634 0.0122 -LTQ O24 C23 DOUBLE n 1.231 0.0100 1.231 0.0100 -LTQ C23 N25 SINGLE n 1.320 0.0103 1.320 0.0103 -LTQ N25 O26 SINGLE n 1.389 0.0110 1.389 0.0110 -LTQ N10 C09 SINGLE n 1.464 0.0103 1.464 0.0103 -LTQ N10 C11 SINGLE n 1.464 0.0103 1.464 0.0103 -LTQ C09 C08 SINGLE n 1.511 0.0100 1.511 0.0100 -LTQ C11 C12 SINGLE n 1.511 0.0100 1.511 0.0100 -LTQ C08 N07 SINGLE n 1.467 0.0100 1.467 0.0100 -LTQ C12 N07 SINGLE n 1.467 0.0100 1.467 0.0100 -LTQ N07 C04 SINGLE n 1.384 0.0200 1.384 0.0200 -LTQ C03 C15 SINGLE n 1.505 0.0100 1.505 0.0100 -LTQ C04 C03 SINGLE y 1.406 0.0100 1.406 0.0100 -LTQ C04 C05 DOUBLE y 1.394 0.0100 1.394 0.0100 -LTQ C03 C02 DOUBLE y 1.385 0.0100 1.385 0.0100 -LTQ C05 C06 SINGLE y 1.380 0.0100 1.380 0.0100 -LTQ C02 C01 SINGLE y 1.388 0.0100 1.388 0.0100 -LTQ C06 C01 DOUBLE y 1.387 0.0100 1.387 0.0100 -LTQ C01 C14 SINGLE n 1.433 0.0140 1.433 0.0140 -LTQ C14 N27 TRIPLE n 1.149 0.0200 1.149 0.0200 -LTQ N25 H1 SINGLE n 1.016 0.0100 0.875 0.0200 -LTQ O26 H2 SINGLE n 0.970 0.0120 0.867 0.0200 -LTQ C19 H3 SINGLE n 1.089 0.0100 0.990 0.0121 -LTQ C20 H4 SINGLE n 1.089 0.0100 0.974 0.0200 -LTQ C20 H5 SINGLE n 1.089 0.0100 0.974 0.0200 -LTQ C22 H6 SINGLE n 1.089 0.0100 0.974 0.0117 -LTQ C22 H7 SINGLE n 1.089 0.0100 0.974 0.0117 -LTQ C11 H8 SINGLE n 1.089 0.0100 0.978 0.0101 -LTQ C11 H9 SINGLE n 1.089 0.0100 0.978 0.0101 -LTQ C12 H10 SINGLE n 1.089 0.0100 0.980 0.0193 -LTQ C12 H11 SINGLE n 1.089 0.0100 0.980 0.0193 -LTQ C09 H12 SINGLE n 1.089 0.0100 0.978 0.0101 -LTQ C09 H13 SINGLE n 1.089 0.0100 0.978 0.0101 -LTQ C08 H14 SINGLE n 1.089 0.0100 0.980 0.0193 -LTQ C08 H15 SINGLE n 1.089 0.0100 0.980 0.0193 -LTQ C05 H16 SINGLE n 1.082 0.0130 0.941 0.0150 -LTQ C06 H17 SINGLE n 1.082 0.0130 0.941 0.0168 -LTQ C15 H18 SINGLE n 1.089 0.0100 0.971 0.0135 -LTQ C15 H19 SINGLE n 1.089 0.0100 0.971 0.0135 -LTQ C15 H20 SINGLE n 1.089 0.0100 0.971 0.0135 -LTQ C02 H21 SINGLE n 1.082 0.0130 0.944 0.0123 +LTQ C20 S21 SINGLE n 1.807 0.0192 1.807 0.0192 +LTQ S21 C22 SINGLE n 1.831 0.0153 1.831 0.0153 +LTQ C19 C20 SINGLE n 1.546 0.0174 1.546 0.0174 +LTQ C22 N18 SINGLE n 1.446 0.0114 1.446 0.0114 +LTQ S13 O17 DOUBLE n 1.430 0.0100 1.430 0.0100 +LTQ C19 N18 SINGLE n 1.470 0.0120 1.470 0.0120 +LTQ N18 S13 SINGLE n 1.628 0.0122 1.628 0.0122 +LTQ C23 C19 SINGLE n 1.524 0.0100 1.524 0.0100 +LTQ S13 O16 DOUBLE n 1.430 0.0100 1.430 0.0100 +LTQ S13 N10 SINGLE n 1.635 0.0121 1.635 0.0121 +LTQ O24 C23 DOUBLE n 1.233 0.0100 1.233 0.0100 +LTQ C23 N25 SINGLE n 1.318 0.0100 1.318 0.0100 +LTQ N25 O26 SINGLE n 1.389 0.0140 1.389 0.0140 +LTQ N10 C09 SINGLE n 1.462 0.0136 1.462 0.0136 +LTQ N10 C11 SINGLE n 1.462 0.0136 1.462 0.0136 +LTQ C09 C08 SINGLE n 1.512 0.0105 1.512 0.0105 +LTQ C11 C12 SINGLE n 1.512 0.0105 1.512 0.0105 +LTQ C08 N07 SINGLE n 1.464 0.0104 1.464 0.0104 +LTQ C12 N07 SINGLE n 1.464 0.0104 1.464 0.0104 +LTQ N07 C04 SINGLE n 1.420 0.0170 1.420 0.0170 +LTQ C03 C15 SINGLE n 1.505 0.0100 1.505 0.0100 +LTQ C04 C03 SINGLE y 1.407 0.0100 1.407 0.0100 +LTQ C04 C05 DOUBLE y 1.391 0.0103 1.391 0.0103 +LTQ C03 C02 DOUBLE y 1.391 0.0100 1.391 0.0100 +LTQ C05 C06 SINGLE y 1.378 0.0130 1.378 0.0130 +LTQ C02 C01 SINGLE y 1.389 0.0100 1.389 0.0100 +LTQ C06 C01 DOUBLE y 1.389 0.0109 1.389 0.0109 +LTQ C01 C14 SINGLE n 1.440 0.0100 1.440 0.0100 +LTQ C14 N27 TRIPLE n 1.143 0.0104 1.143 0.0104 +LTQ N25 H1 SINGLE n 1.013 0.0120 0.878 0.0200 +LTQ O26 H2 SINGLE n 0.972 0.0180 0.871 0.0200 +LTQ C19 H3 SINGLE n 1.092 0.0100 0.986 0.0125 +LTQ C20 H4 SINGLE n 1.092 0.0100 0.977 0.0101 +LTQ C20 H5 SINGLE n 1.092 0.0100 0.977 0.0101 +LTQ C22 H6 SINGLE n 1.092 0.0100 0.974 0.0100 +LTQ C22 H7 SINGLE n 1.092 0.0100 0.974 0.0100 +LTQ C11 H8 SINGLE n 1.092 0.0100 0.977 0.0110 +LTQ C11 H9 SINGLE n 1.092 0.0100 0.977 0.0110 +LTQ C12 H10 SINGLE n 1.092 0.0100 0.979 0.0176 +LTQ C12 H11 SINGLE n 1.092 0.0100 0.979 0.0176 +LTQ C09 H12 SINGLE n 1.092 0.0100 0.977 0.0110 +LTQ C09 H13 SINGLE n 1.092 0.0100 0.977 0.0110 +LTQ C08 H14 SINGLE n 1.092 0.0100 0.979 0.0176 +LTQ C08 H15 SINGLE n 1.092 0.0100 0.979 0.0176 +LTQ C05 H16 SINGLE n 1.085 0.0150 0.941 0.0153 +LTQ C06 H17 SINGLE n 1.085 0.0150 0.944 0.0152 +LTQ C15 H18 SINGLE n 1.092 0.0100 0.972 0.0144 +LTQ C15 H19 SINGLE n 1.092 0.0100 0.972 0.0144 +LTQ C15 H20 SINGLE n 1.092 0.0100 0.972 0.0144 +LTQ C02 H21 SINGLE n 1.085 0.0150 0.945 0.0132 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -136,96 +190,97 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LTQ C19 C23 O24 121.599 1.50 -LTQ C19 C23 N25 116.161 1.65 -LTQ O24 C23 N25 122.241 1.94 -LTQ C23 N25 O26 121.711 1.50 -LTQ C23 N25 H1 120.969 2.33 -LTQ O26 N25 H1 117.320 3.00 -LTQ N25 O26 H2 107.689 3.00 -LTQ C20 C19 N18 103.104 2.01 -LTQ C20 C19 C23 113.374 1.50 -LTQ C20 C19 H3 109.476 2.47 -LTQ N18 C19 C23 111.265 1.50 -LTQ N18 C19 H3 110.140 1.50 -LTQ C23 C19 H3 109.935 1.50 -LTQ S21 C20 C19 104.492 1.50 -LTQ S21 C20 H4 110.175 1.50 -LTQ S21 C20 H5 110.175 1.50 -LTQ C19 C20 H4 111.325 3.00 -LTQ C19 C20 H5 111.325 3.00 -LTQ H4 C20 H5 109.038 1.50 -LTQ C20 S21 C22 92.210 1.96 -LTQ S21 C22 N18 104.726 1.50 -LTQ S21 C22 H6 110.877 2.21 -LTQ S21 C22 H7 110.877 2.21 -LTQ N18 C22 H6 110.422 1.50 -LTQ N18 C22 H7 110.422 1.50 -LTQ H6 C22 H7 109.116 1.50 -LTQ C22 N18 C19 109.056 3.00 -LTQ C22 N18 S13 119.446 2.21 -LTQ C19 N18 S13 119.797 2.40 -LTQ O17 S13 N18 106.725 1.50 -LTQ O17 S13 O16 119.673 1.50 -LTQ O17 S13 N10 106.879 1.50 -LTQ N18 S13 O16 106.725 1.50 -LTQ N18 S13 N10 109.471 3.00 -LTQ O16 S13 N10 106.879 1.50 -LTQ S13 N10 C09 117.505 2.10 -LTQ S13 N10 C11 117.505 2.10 -LTQ C09 N10 C11 112.437 1.50 -LTQ N10 C11 C12 110.691 1.50 -LTQ N10 C11 H8 109.668 1.50 -LTQ N10 C11 H9 109.668 1.50 -LTQ C12 C11 H8 109.477 1.50 -LTQ C12 C11 H9 109.477 1.50 -LTQ H8 C11 H9 108.243 1.50 -LTQ C11 C12 N07 110.454 1.50 -LTQ C11 C12 H10 109.522 1.50 -LTQ C11 C12 H11 109.522 1.50 -LTQ N07 C12 H10 109.542 1.50 -LTQ N07 C12 H11 109.542 1.50 -LTQ H10 C12 H11 108.196 1.50 -LTQ N10 C09 C08 110.691 1.50 -LTQ N10 C09 H12 109.668 1.50 -LTQ N10 C09 H13 109.668 1.50 -LTQ C08 C09 H12 109.477 1.50 -LTQ C08 C09 H13 109.477 1.50 -LTQ H12 C09 H13 108.243 1.50 -LTQ C09 C08 N07 110.454 1.50 -LTQ C09 C08 H14 109.522 1.50 -LTQ C09 C08 H15 109.522 1.50 -LTQ N07 C08 H14 109.542 1.50 -LTQ N07 C08 H15 109.542 1.50 -LTQ H14 C08 H15 108.196 1.50 -LTQ C08 N07 C12 112.989 2.47 -LTQ C08 N07 C04 123.506 1.63 -LTQ C12 N07 C04 123.506 1.63 -LTQ N07 C04 C03 118.951 1.50 -LTQ N07 C04 C05 121.054 1.79 -LTQ C03 C04 C05 119.996 1.50 -LTQ C04 C05 C06 120.057 1.50 -LTQ C04 C05 H16 119.874 1.50 -LTQ C06 C05 H16 120.068 1.50 -LTQ C05 C06 C01 120.274 1.50 -LTQ C05 C06 H17 119.402 1.50 -LTQ C01 C06 H17 120.325 1.50 -LTQ C15 C03 C04 121.841 1.50 -LTQ C15 C03 C02 119.967 1.50 -LTQ C04 C03 C02 118.192 1.50 -LTQ C03 C15 H18 109.575 1.50 -LTQ C03 C15 H19 109.575 1.50 -LTQ C03 C15 H20 109.575 1.50 -LTQ H18 C15 H19 109.348 1.50 -LTQ H18 C15 H20 109.348 1.50 -LTQ H19 C15 H20 109.348 1.50 -LTQ C03 C02 C01 121.105 1.50 -LTQ C03 C02 H21 118.990 1.50 -LTQ C01 C02 H21 119.905 1.50 -LTQ C02 C01 C06 120.377 1.50 -LTQ C02 C01 C14 119.582 1.50 -LTQ C06 C01 C14 120.041 1.50 -LTQ C01 C14 N27 177.968 1.50 +LTQ C19 C23 O24 121.269 2.39 +LTQ C19 C23 N25 116.356 3.00 +LTQ O24 C23 N25 122.374 3.00 +LTQ C23 N25 O26 121.490 1.50 +LTQ C23 N25 H1 120.937 3.00 +LTQ O26 N25 H1 117.573 3.00 +LTQ N25 O26 H2 106.967 3.00 +LTQ C20 C19 N18 103.019 3.00 +LTQ C20 C19 C23 113.585 2.92 +LTQ C20 C19 H3 109.754 2.88 +LTQ N18 C19 C23 110.852 3.00 +LTQ N18 C19 H3 110.110 1.50 +LTQ C23 C19 H3 109.705 1.65 +LTQ S21 C20 C19 104.868 1.50 +LTQ S21 C20 H4 110.677 1.50 +LTQ S21 C20 H5 110.677 1.50 +LTQ C19 C20 H4 110.813 3.00 +LTQ C19 C20 H5 110.813 3.00 +LTQ H4 C20 H5 109.235 2.19 +LTQ C20 S21 C22 89.786 2.65 +LTQ S21 C22 N18 106.148 2.71 +LTQ S21 C22 H6 110.741 1.50 +LTQ S21 C22 H7 110.741 1.50 +LTQ N18 C22 H6 110.480 1.50 +LTQ N18 C22 H7 110.480 1.50 +LTQ H6 C22 H7 109.048 1.50 +LTQ C22 N18 C19 108.354 3.00 +LTQ C22 N18 S13 119.184 3.00 +LTQ C19 N18 S13 119.241 3.00 +LTQ O17 S13 N18 106.713 1.50 +LTQ O17 S13 O16 119.645 1.50 +LTQ O17 S13 N10 106.862 1.50 +LTQ N18 S13 O16 106.713 1.50 +LTQ N18 S13 N10 106.295 2.66 +LTQ O16 S13 N10 106.862 1.50 +LTQ S13 N10 C09 117.424 3.00 +LTQ S13 N10 C11 117.424 3.00 +LTQ C09 N10 C11 112.474 1.50 +LTQ N10 C11 C12 108.695 1.50 +LTQ N10 C11 H8 109.688 1.50 +LTQ N10 C11 H9 109.688 1.50 +LTQ C12 C11 H8 109.777 1.50 +LTQ C12 C11 H9 109.777 1.50 +LTQ H8 C11 H9 108.425 1.50 +LTQ C11 C12 N07 110.333 1.50 +LTQ C11 C12 H10 109.376 1.50 +LTQ C11 C12 H11 109.376 1.50 +LTQ N07 C12 H10 109.592 1.50 +LTQ N07 C12 H11 109.592 1.50 +LTQ H10 C12 H11 108.159 1.50 +LTQ N10 C09 C08 108.695 1.50 +LTQ N10 C09 H12 109.688 1.50 +LTQ N10 C09 H13 109.688 1.50 +LTQ C08 C09 H12 109.777 1.50 +LTQ C08 C09 H13 109.777 1.50 +LTQ H12 C09 H13 108.425 1.50 +LTQ C09 C08 N07 110.333 1.50 +LTQ C09 C08 H14 109.376 1.50 +LTQ C09 C08 H15 109.376 1.50 +LTQ N07 C08 H14 109.592 1.50 +LTQ N07 C08 H15 109.592 1.50 +LTQ H14 C08 H15 108.159 1.50 +LTQ C08 N07 C12 116.215 2.00 +LTQ C08 N07 C04 121.893 3.00 +LTQ C12 N07 C04 121.893 3.00 +LTQ N07 C04 C03 118.514 1.50 +LTQ N07 C04 C05 121.282 1.50 +LTQ C03 C04 C05 120.204 1.54 +LTQ C04 C05 C06 120.666 1.57 +LTQ C04 C05 H16 119.464 1.50 +LTQ C06 C05 H16 119.870 1.50 +LTQ C05 C06 C01 120.199 1.50 +LTQ C05 C06 H17 119.553 1.50 +LTQ C01 C06 H17 120.248 1.50 +LTQ C15 C03 C04 122.051 1.50 +LTQ C15 C03 C02 120.349 1.50 +LTQ C04 C03 C02 117.600 1.50 +LTQ C03 C15 H18 109.552 1.50 +LTQ C03 C15 H19 109.552 1.50 +LTQ C03 C15 H20 109.552 1.50 +LTQ H18 C15 H19 109.334 1.91 +LTQ H18 C15 H20 109.334 1.91 +LTQ H19 C15 H20 109.334 1.91 +LTQ C03 C02 C01 120.916 1.50 +LTQ C03 C02 H21 118.988 1.50 +LTQ C01 C02 H21 120.096 1.50 +LTQ C02 C01 C06 120.414 1.50 +LTQ C02 C01 C14 119.555 1.50 +LTQ C06 C01 C14 120.031 1.50 +LTQ C01 C14 N27 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -236,30 +291,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LTQ sp3_sp3_65 C12 C11 N10 S13 -60.000 10.0 3 -LTQ sp3_sp3_2 C08 C09 N10 S13 180.000 10.0 3 -LTQ sp3_sp3_16 N10 C11 C12 N07 60.000 10.0 3 -LTQ sp2_sp3_7 C08 N07 C12 C11 0.000 10.0 6 -LTQ sp3_sp3_7 N07 C08 C09 N10 -60.000 10.0 3 -LTQ sp2_sp3_1 C12 N07 C08 C09 0.000 10.0 6 -LTQ sp2_sp2_5 C03 C04 N07 C08 180.000 5.0 2 -LTQ const_23 N07 C04 C05 C06 180.000 10.0 2 -LTQ const_sp2_sp2_4 C15 C03 C04 N07 0.000 5.0 2 -LTQ const_17 C04 C05 C06 C01 0.000 10.0 2 -LTQ sp2_sp2_3 O24 C23 N25 O26 0.000 5.0 2 -LTQ sp2_sp3_13 O24 C23 C19 C20 0.000 10.0 6 -LTQ const_15 C14 C01 C06 C05 180.000 10.0 2 -LTQ sp2_sp3_21 C04 C03 C15 H18 150.000 10.0 6 -LTQ const_sp2_sp2_6 C01 C02 C03 C15 180.000 5.0 2 -LTQ const_11 C14 C01 C02 C03 180.000 10.0 2 -LTQ other_tor_1 N27 C14 C01 C02 90.000 10.0 1 -LTQ sp3_sp3_28 C23 C19 C20 S21 -60.000 10.0 3 -LTQ sp3_sp3_49 C23 C19 N18 S13 180.000 10.0 3 -LTQ sp3_sp3_34 C19 C20 S21 C22 -60.000 10.0 3 -LTQ sp3_sp3_37 N18 C22 S21 C20 60.000 10.0 3 -LTQ sp3_sp3_41 S21 C22 N18 S13 60.000 10.0 3 -LTQ sp3_sp3_53 C22 N18 S13 O17 -60.000 10.0 3 -LTQ sp3_sp3_61 C09 N10 S13 O17 60.000 10.0 3 +LTQ sp3_sp3_1 C12 C11 N10 S13 -60.000 10.0 3 +LTQ sp3_sp3_2 C08 C09 N10 S13 180.000 10.0 3 +LTQ sp3_sp3_3 N10 C11 C12 N07 60.000 10.0 3 +LTQ sp2_sp3_1 C08 N07 C12 C11 0.000 20.0 6 +LTQ sp3_sp3_4 N07 C08 C09 N10 -60.000 10.0 3 +LTQ sp2_sp3_2 C12 N07 C08 C09 0.000 20.0 6 +LTQ sp2_sp2_1 C03 C04 N07 C08 180.000 5.0 2 +LTQ const_0 N07 C04 C05 C06 180.000 0.0 1 +LTQ const_1 C15 C03 C04 N07 0.000 0.0 1 +LTQ const_2 C04 C05 C06 C01 0.000 0.0 1 +LTQ sp2_sp2_2 O24 C23 N25 O26 0.000 5.0 2 +LTQ sp2_sp3_3 O24 C23 C19 C20 0.000 20.0 6 +LTQ const_3 C14 C01 C06 C05 180.000 0.0 1 +LTQ sp2_sp3_4 C04 C03 C15 H18 150.000 20.0 6 +LTQ const_4 C01 C02 C03 C15 180.000 0.0 1 +LTQ const_5 C14 C01 C02 C03 180.000 0.0 1 +LTQ sp3_sp3_5 C23 C19 C20 S21 -60.000 10.0 3 +LTQ sp3_sp3_6 C23 C19 N18 S13 180.000 10.0 3 +LTQ sp3_sp3_7 C19 C20 S21 C22 -60.000 10.0 3 +LTQ sp3_sp3_8 N18 C22 S21 C20 60.000 10.0 3 +LTQ sp3_sp3_9 S21 C22 N18 S13 60.000 10.0 3 +LTQ sp3_sp3_10 C22 N18 S13 O17 180.000 10.0 3 +LTQ sp3_sp3_11 C09 N10 S13 O17 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -268,58 +323,84 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -LTQ chir_1 C19 N18 C20 C23 positive -LTQ chir_2 N18 S13 C22 C19 negative -LTQ chir_3 S13 O17 O16 N18 both -LTQ chir_4 N10 S13 C09 C11 both +LTQ chir_1 C19 N18 C20 C23 positive +LTQ chir_2 N18 S13 C22 C19 both +LTQ chir_3 S13 O17 O16 N18 both +LTQ chir_4 N10 S13 C09 C11 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -LTQ plan-1 C01 0.020 -LTQ plan-1 C02 0.020 -LTQ plan-1 C03 0.020 -LTQ plan-1 C04 0.020 -LTQ plan-1 C05 0.020 -LTQ plan-1 C06 0.020 -LTQ plan-1 C14 0.020 -LTQ plan-1 C15 0.020 -LTQ plan-1 H16 0.020 -LTQ plan-1 H17 0.020 -LTQ plan-1 H21 0.020 -LTQ plan-1 N07 0.020 -LTQ plan-2 C19 0.020 -LTQ plan-2 C23 0.020 -LTQ plan-2 N25 0.020 -LTQ plan-2 O24 0.020 -LTQ plan-3 C23 0.020 -LTQ plan-3 H1 0.020 -LTQ plan-3 N25 0.020 -LTQ plan-3 O26 0.020 -LTQ plan-4 C04 0.020 -LTQ plan-4 C08 0.020 -LTQ plan-4 C12 0.020 -LTQ plan-4 N07 0.020 +LTQ plan-1 C01 0.020 +LTQ plan-1 C02 0.020 +LTQ plan-1 C03 0.020 +LTQ plan-1 C04 0.020 +LTQ plan-1 C05 0.020 +LTQ plan-1 C06 0.020 +LTQ plan-1 C14 0.020 +LTQ plan-1 C15 0.020 +LTQ plan-1 H16 0.020 +LTQ plan-1 H17 0.020 +LTQ plan-1 H21 0.020 +LTQ plan-1 N07 0.020 +LTQ plan-2 C19 0.020 +LTQ plan-2 C23 0.020 +LTQ plan-2 N25 0.020 +LTQ plan-2 O24 0.020 +LTQ plan-3 C23 0.020 +LTQ plan-3 H1 0.020 +LTQ plan-3 N25 0.020 +LTQ plan-3 O26 0.020 +LTQ plan-4 C04 0.020 +LTQ plan-4 C08 0.020 +LTQ plan-4 C12 0.020 +LTQ plan-4 N07 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LTQ ring-1 N10 NO +LTQ ring-1 C11 NO +LTQ ring-1 C12 NO +LTQ ring-1 C09 NO +LTQ ring-1 C08 NO +LTQ ring-1 N07 NO +LTQ ring-2 C04 YES +LTQ ring-2 C05 YES +LTQ ring-2 C06 YES +LTQ ring-2 C03 YES +LTQ ring-2 C02 YES +LTQ ring-2 C01 YES +LTQ ring-3 C19 NO +LTQ ring-3 C20 NO +LTQ ring-3 S21 NO +LTQ ring-3 C22 NO +LTQ ring-3 N18 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -LTQ SMILES ACDLabs 12.01 O=C(NO)C1CSCN1S(=O)(N2CCN(CC2)c3c(cc(cc3)C#N)C)=O -LTQ InChI InChI 1.03 InChI=1S/C16H21N5O4S2/c1-12-8-13(9-17)2-3-14(12)19-4-6-20(7-5-19)27(24,25)21-11-26-10-15(21)16(22)18-23/h2-3,8,15,23H,4-7,10-11H2,1H3,(H,18,22)/t15-/m1/s1 -LTQ InChIKey InChI 1.03 UGVOWFLXYXPRQV-OAHLLOKOSA-N -LTQ SMILES_CANONICAL CACTVS 3.385 Cc1cc(ccc1N2CCN(CC2)[S](=O)(=O)N3CSC[C@@H]3C(=O)NO)C#N -LTQ SMILES CACTVS 3.385 Cc1cc(ccc1N2CCN(CC2)[S](=O)(=O)N3CSC[CH]3C(=O)NO)C#N -LTQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 Cc1cc(ccc1N2CCN(CC2)S(=O)(=O)N3CSC[C@@H]3C(=O)NO)C#N -LTQ SMILES "OpenEye OEToolkits" 1.9.2 Cc1cc(ccc1N2CCN(CC2)S(=O)(=O)N3CSCC3C(=O)NO)C#N +LTQ SMILES ACDLabs 12.01 "O=C(NO)C1CSCN1S(=O)(N2CCN(CC2)c3c(cc(cc3)C#N)C)=O" +LTQ InChI InChI 1.03 "InChI=1S/C16H21N5O4S2/c1-12-8-13(9-17)2-3-14(12)19-4-6-20(7-5-19)27(24,25)21-11-26-10-15(21)16(22)18-23/h2-3,8,15,23H,4-7,10-11H2,1H3,(H,18,22)/t15-/m1/s1" +LTQ InChIKey InChI 1.03 UGVOWFLXYXPRQV-OAHLLOKOSA-N +LTQ SMILES_CANONICAL CACTVS 3.385 "Cc1cc(ccc1N2CCN(CC2)[S](=O)(=O)N3CSC[C@@H]3C(=O)NO)C#N" +LTQ SMILES CACTVS 3.385 "Cc1cc(ccc1N2CCN(CC2)[S](=O)(=O)N3CSC[CH]3C(=O)NO)C#N" +LTQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(ccc1N2CCN(CC2)S(=O)(=O)N3CSC[C@@H]3C(=O)NO)C#N" +LTQ SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(ccc1N2CCN(CC2)S(=O)(=O)N3CSCC3C(=O)NO)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -LTQ acedrg 243 "dictionary generator" -LTQ acedrg_database 11 "data source" -LTQ rdkit 2017.03.2 "Chemoinformatics tool" -LTQ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LTQ acedrg 326 "dictionary generator" +LTQ acedrg_database 12 "data source" +LTQ rdkit 2023.03.3 "Chemoinformatics tool" +LTQ servalcat 0.4.120 'optimization tool' diff --git a/l/LTS.cif b/l/LTS.cif index 76be539c9..a20e251ad 100644 --- a/l/LTS.cif +++ b/l/LTS.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,129 +7,185 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -LTS LTS 2-cyano-1-pyridin-4-yl-3-(4-{[3-(trifluoromethoxy)phenyl]sulfonyl}benzyl)guanidine NON-POLYMER 49 33 . -# +LTS LTS "2-cyano-1-pyridin-4-yl-3-(4-{[3-(trifluoromethoxy)phenyl]sulfonyl}benzyl)guanidine" NON-POLYMER 49 33 . + data_comp_LTS -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LTS C4 C CR16 0 10.539 -1.820 48.175 -LTS C5 C CR6 0 9.180 -2.078 48.071 -LTS C6 C CR16 0 8.446 -2.436 49.194 -LTS C10 C CR6 0 9.207 -3.120 45.466 -LTS C13 C CR6 0 10.459 -5.011 43.840 -LTS C15 C CR16 0 8.845 -4.456 45.555 -LTS C20 C CSP 0 8.381 -6.938 41.939 -LTS C24 C CR16 0 11.195 -7.670 37.215 -LTS C28 C CR16 0 10.916 -9.125 39.083 -LTS C1 C CR16 0 9.104 -2.532 50.411 -LTS C2 C CR16 0 10.462 -2.276 50.523 -LTS C3 C CR6 0 11.197 -1.908 49.401 -LTS S7 S S3 0 8.394 -1.936 46.494 -LTS O8 O O 0 7.021 -2.345 46.628 -LTS O9 O O 0 8.677 -0.620 45.983 -LTS C11 C CR16 0 10.194 -2.719 44.574 -LTS C12 C CR16 0 10.817 -3.668 43.776 -LTS C14 C CR16 0 9.478 -5.389 44.751 -LTS C16 C CH2 0 11.161 -6.047 42.992 -LTS N17 N NT1 0 11.095 -5.882 41.543 -LTS C18 C C 0 10.270 -6.536 40.626 -LTS N19 N N 0 9.091 -7.072 40.839 -LTS N21 N NSP 0 7.657 -6.802 42.821 -LTS N22 N NH1 0 10.867 -6.663 39.401 -LTS C23 C CR6 0 10.988 -7.823 38.585 -LTS C25 C CR16 0 11.313 -8.790 36.430 -LTS N26 N NRD6 0 11.243 -10.045 36.893 -LTS C27 C CR16 0 11.045 -10.178 38.212 -LTS O29 O O2 0 12.587 -1.684 49.648 -LTS C30 C CT 0 13.366 -1.031 48.774 -LTS F31 F F 0 12.863 0.124 48.383 -LTS F32 F F 0 14.540 -0.768 49.313 -LTS F33 F F 0 13.600 -1.749 47.693 -LTS H4 H H 0 11.016 -1.576 47.404 -LTS H6 H H 0 7.526 -2.612 49.136 -LTS H15 H H 0 8.177 -4.727 46.158 -LTS H24 H H 0 11.253 -6.813 36.833 -LTS H28 H H 0 10.777 -9.282 40.000 -LTS H1 H H 0 8.617 -2.776 51.182 -LTS H2 H H 0 10.887 -2.348 51.361 -LTS H11 H H 0 10.440 -1.815 44.510 -LTS H12 H H 0 11.488 -3.394 43.172 -LTS H14 H H 0 9.230 -6.296 44.817 -LTS H16 H H 0 10.807 -6.932 43.215 -LTS H16A H H 0 12.108 -6.048 43.241 -LTS HN17 H H 0 11.476 -5.152 41.247 -LTS HN22 H H 0 11.210 -5.925 39.078 -LTS H25 H H 0 11.452 -8.668 35.505 -LTS H27 H H 0 10.992 -11.051 38.564 +LTS C4 C4 C CR16 0 5.092 -0.034 0.749 +LTS C5 C5 C CR6 0 4.618 0.070 2.049 +LTS C6 C6 C CR16 0 5.165 1.001 2.923 +LTS C10 C10 C CR6 0 1.943 -0.529 1.560 +LTS C13 C13 C CR6 0 -0.221 0.231 -0.017 +LTS C15 C15 C CR16 0 1.201 0.592 1.899 +LTS C20 C20 C CSP 0 -3.622 1.780 1.047 +LTS C24 C24 C CR16 0 -7.043 0.042 -0.787 +LTS C28 C28 C CR16 0 -6.678 -1.400 -2.635 +LTS C1 C1 C CR16 0 6.186 1.816 2.469 +LTS C2 C2 C CR16 0 6.666 1.721 1.177 +LTS C3 C3 C CR6 0 6.120 0.792 0.306 +LTS S7 S7 S S3 0 3.313 -1.000 2.569 +LTS O8 O8 O O 0 3.695 -2.347 2.236 +LTS O9 O9 O O 0 2.980 -0.704 3.938 +LTS C11 C11 C CR16 0 1.616 -1.269 0.433 +LTS C12 C12 C CR16 0 0.542 -0.882 -0.345 +LTS C14 C14 C CR16 0 0.129 0.963 1.109 +LTS C16 C16 C CH2 0 -1.384 0.642 -0.891 +LTS N17 N17 N NH1 0 -2.536 -0.253 -0.859 +LTS C18 C18 C C 0 -3.835 0.085 -0.697 +LTS N19 N19 N N20 0 -4.219 1.090 0.101 +LTS N21 N21 N NSP 0 -3.103 2.382 1.871 +LTS N22 N22 N NH1 0 -4.717 -0.608 -1.459 +LTS C23 C23 C CR6 0 -6.139 -0.643 -1.596 +LTS C25 C25 C CR16 0 -8.382 -0.073 -1.033 +LTS N26 N26 N N20 0 -8.907 -0.800 -2.023 +LTS C27 C27 C CR16 0 -8.033 -1.446 -2.799 +LTS O29 O29 O O 0 6.715 0.811 -0.991 +LTS C30 C30 C CT 0 6.431 0.055 -2.055 +LTS F31 F31 F F 0 6.620 -1.230 -1.826 +LTS F32 F32 F F 0 5.188 0.207 -2.465 +LTS F33 F33 F F 0 7.202 0.369 -3.076 +LTS H4 H4 H H 0 4.712 -0.673 0.162 +LTS H6 H6 H H 0 4.852 1.078 3.802 +LTS H15 H15 H H 0 1.422 1.093 2.659 +LTS H24 H24 H H 0 -6.742 0.567 -0.071 +LTS H28 H28 H H 0 -6.117 -1.878 -3.217 +LTS H1 H1 H H 0 6.565 2.453 3.054 +LTS H2 H2 H H 0 7.364 2.288 0.887 +LTS H11 H11 H H 0 2.116 -2.026 0.200 +LTS H12 H12 H H 0 0.320 -1.389 -1.110 +LTS H14 H14 H H 0 -0.375 1.726 1.344 +LTS H16 H16 H H 0 -1.068 0.685 -1.819 +LTS H16A H16A H H 0 -1.668 1.546 -0.645 +LTS HN17 HN17 H H 0 -2.333 -1.104 -0.936 +LTS HN22 HN22 H H 0 -4.320 -1.167 -1.999 +LTS H25 H25 H H 0 -8.974 0.395 -0.467 +LTS H27 H27 H H 0 -8.373 -1.969 -3.507 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LTS C4 C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +LTS C5 C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,1|H<1>,1|O<2>} +LTS C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +LTS C10 C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|H<1>} +LTS C13 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +LTS C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +LTS C20 C(NC)(N) +LTS C24 C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +LTS C28 C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +LTS C1 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|O<2>,1|S<4>} +LTS C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +LTS C3 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|H<1>,1|S<4>} +LTS S7 S(C[6a]C[6a]2)2(O)2 +LTS O8 O(SC[6a]2O) +LTS O9 O(SC[6a]2O) +LTS C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +LTS C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +LTS C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +LTS C16 C(C[6a]C[6a]2)(NCH)(H)2 +LTS N17 N(CC[6a]HH)(CNN)(H) +LTS C18 C(NC[6a]H)(NCH)(NC) +LTS N19 N(CNN)(CN) +LTS N21 N(CN) +LTS N22 N(C[6a]C[6a]2)(CNN)(H) +LTS C23 C[6a](C[6a]C[6a]H)2(NCH){1|N<2>,2|H<1>} +LTS C25 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +LTS N26 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +LTS C27 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +LTS O29 O(C[6a]C[6a]2)(CF3) +LTS C30 C(OC[6a])(F)3 +LTS F31 F(CFFO) +LTS F32 F(CFFO) +LTS F33 F(CFFO) +LTS H4 H(C[6a]C[6a]2) +LTS H6 H(C[6a]C[6a]2) +LTS H15 H(C[6a]C[6a]2) +LTS H24 H(C[6a]C[6a]2) +LTS H28 H(C[6a]C[6a]2) +LTS H1 H(C[6a]C[6a]2) +LTS H2 H(C[6a]C[6a]2) +LTS H11 H(C[6a]C[6a]2) +LTS H12 H(C[6a]C[6a]2) +LTS H14 H(C[6a]C[6a]2) +LTS H16 H(CC[6a]HN) +LTS H16A H(CC[6a]HN) +LTS HN17 H(NCC) +LTS HN22 H(NC[6a]C) +LTS H25 H(C[6a]C[6a]N[6a]) +LTS H27 H(C[6a]C[6a]N[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LTS C4 C5 DOUBLE y 1.384 0.0100 1.384 0.0100 -LTS C4 C3 SINGLE y 1.384 0.0105 1.384 0.0105 -LTS C5 C6 SINGLE y 1.384 0.0100 1.384 0.0100 -LTS C5 S7 SINGLE n 1.764 0.0101 1.764 0.0101 -LTS C6 C1 DOUBLE y 1.383 0.0100 1.383 0.0100 -LTS C10 C15 DOUBLE y 1.384 0.0100 1.384 0.0100 -LTS C10 S7 SINGLE n 1.763 0.0102 1.763 0.0102 -LTS C10 C11 SINGLE y 1.384 0.0100 1.384 0.0100 -LTS C13 C12 SINGLE y 1.386 0.0100 1.386 0.0100 -LTS C13 C14 DOUBLE y 1.386 0.0100 1.386 0.0100 -LTS C13 C16 SINGLE n 1.508 0.0100 1.508 0.0100 -LTS C15 C14 SINGLE y 1.382 0.0100 1.382 0.0100 -LTS C20 N19 SINGLE n 1.316 0.0100 1.316 0.0100 -LTS C20 N21 TRIPLE n 1.149 0.0200 1.149 0.0200 -LTS C24 C23 DOUBLE y 1.389 0.0100 1.389 0.0100 -LTS C24 C25 SINGLE y 1.369 0.0100 1.369 0.0100 -LTS C28 C23 SINGLE y 1.389 0.0100 1.389 0.0100 -LTS C28 C27 DOUBLE y 1.369 0.0100 1.369 0.0100 -LTS C1 C2 SINGLE y 1.382 0.0116 1.382 0.0116 -LTS C2 C3 DOUBLE y 1.386 0.0109 1.386 0.0109 -LTS C3 O29 SINGLE n 1.421 0.0100 1.421 0.0100 -LTS S7 O8 DOUBLE n 1.439 0.0100 1.439 0.0100 -LTS S7 O9 DOUBLE n 1.439 0.0100 1.439 0.0100 -LTS C11 C12 DOUBLE y 1.382 0.0100 1.382 0.0100 -LTS C16 N17 SINGLE n 1.454 0.0117 1.454 0.0117 -LTS N17 C18 SINGLE n 1.365 0.0200 1.365 0.0200 -LTS C18 N19 DOUBLE n 1.293 0.0200 1.293 0.0200 -LTS C18 N22 SINGLE n 1.353 0.0196 1.353 0.0196 -LTS N22 C23 SINGLE n 1.418 0.0100 1.418 0.0100 -LTS C25 N26 DOUBLE y 1.337 0.0100 1.337 0.0100 -LTS N26 C27 SINGLE y 1.337 0.0100 1.337 0.0100 -LTS O29 C30 SINGLE n 1.327 0.0168 1.327 0.0168 -LTS C30 F31 SINGLE n 1.318 0.0152 1.318 0.0152 -LTS C30 F32 SINGLE n 1.318 0.0152 1.318 0.0152 -LTS C30 F33 SINGLE n 1.318 0.0152 1.318 0.0152 -LTS C4 H4 SINGLE n 1.082 0.0130 0.940 0.0147 -LTS C6 H6 SINGLE n 1.082 0.0130 0.940 0.0163 -LTS C15 H15 SINGLE n 1.082 0.0130 0.940 0.0163 -LTS C24 H24 SINGLE n 1.082 0.0130 0.940 0.0166 -LTS C28 H28 SINGLE n 1.082 0.0130 0.940 0.0166 -LTS C1 H1 SINGLE n 1.082 0.0130 0.944 0.0165 -LTS C2 H2 SINGLE n 1.082 0.0130 0.942 0.0163 -LTS C11 H11 SINGLE n 1.082 0.0130 0.940 0.0163 -LTS C12 H12 SINGLE n 1.082 0.0130 0.943 0.0173 -LTS C14 H14 SINGLE n 1.082 0.0130 0.943 0.0173 -LTS C16 H16 SINGLE n 1.089 0.0100 0.980 0.0169 -LTS C16 H16A SINGLE n 1.089 0.0100 0.980 0.0169 -LTS N17 HN17 SINGLE n 1.016 0.0100 0.875 0.0200 -LTS N22 HN22 SINGLE n 1.016 0.0100 0.874 0.0200 -LTS C25 H25 SINGLE n 1.082 0.0130 0.943 0.0178 -LTS C27 H27 SINGLE n 1.082 0.0130 0.943 0.0178 +LTS C4 C5 DOUBLE y 1.388 0.0100 1.388 0.0100 +LTS C4 C3 SINGLE y 1.387 0.0100 1.387 0.0100 +LTS C5 C6 SINGLE y 1.387 0.0100 1.387 0.0100 +LTS C5 S7 SINGLE n 1.761 0.0123 1.761 0.0123 +LTS C6 C1 DOUBLE y 1.384 0.0100 1.384 0.0100 +LTS C10 C15 DOUBLE y 1.386 0.0100 1.386 0.0100 +LTS C10 S7 SINGLE n 1.760 0.0123 1.760 0.0123 +LTS C10 C11 SINGLE y 1.386 0.0100 1.386 0.0100 +LTS C13 C12 SINGLE y 1.387 0.0107 1.387 0.0107 +LTS C13 C14 DOUBLE y 1.387 0.0107 1.387 0.0107 +LTS C13 C16 SINGLE n 1.509 0.0100 1.509 0.0100 +LTS C15 C14 SINGLE y 1.382 0.0100 1.382 0.0100 +LTS C20 N19 SINGLE n 1.312 0.0100 1.312 0.0100 +LTS C20 N21 TRIPLE n 1.145 0.0169 1.145 0.0169 +LTS C24 C23 DOUBLE y 1.389 0.0100 1.389 0.0100 +LTS C24 C25 SINGLE y 1.366 0.0100 1.366 0.0100 +LTS C28 C23 SINGLE y 1.389 0.0100 1.389 0.0100 +LTS C28 C27 DOUBLE y 1.366 0.0100 1.366 0.0100 +LTS C1 C2 SINGLE y 1.382 0.0125 1.382 0.0125 +LTS C2 C3 DOUBLE y 1.385 0.0121 1.385 0.0121 +LTS C3 O29 SINGLE n 1.419 0.0121 1.419 0.0121 +LTS S7 O8 DOUBLE n 1.439 0.0100 1.439 0.0100 +LTS S7 O9 DOUBLE n 1.439 0.0100 1.439 0.0100 +LTS C11 C12 DOUBLE y 1.382 0.0100 1.382 0.0100 +LTS C16 N17 SINGLE n 1.452 0.0100 1.452 0.0100 +LTS N17 C18 SINGLE n 1.339 0.0100 1.339 0.0100 +LTS C18 N19 DOUBLE n 1.331 0.0100 1.331 0.0100 +LTS C18 N22 SINGLE n 1.347 0.0100 1.347 0.0100 +LTS N22 C23 SINGLE n 1.420 0.0100 1.420 0.0100 +LTS C25 N26 DOUBLE y 1.338 0.0104 1.338 0.0104 +LTS N26 C27 SINGLE y 1.338 0.0104 1.338 0.0104 +LTS O29 C30 SINGLE n 1.324 0.0200 1.324 0.0200 +LTS C30 F31 SINGLE n 1.318 0.0200 1.318 0.0200 +LTS C30 F32 SINGLE n 1.318 0.0200 1.318 0.0200 +LTS C30 F33 SINGLE n 1.318 0.0200 1.318 0.0200 +LTS C4 H4 SINGLE n 1.085 0.0150 0.947 0.0100 +LTS C6 H6 SINGLE n 1.085 0.0150 0.937 0.0168 +LTS C15 H15 SINGLE n 1.085 0.0150 0.937 0.0168 +LTS C24 H24 SINGLE n 1.085 0.0150 0.939 0.0137 +LTS C28 H28 SINGLE n 1.085 0.0150 0.939 0.0137 +LTS C1 H1 SINGLE n 1.085 0.0150 0.944 0.0172 +LTS C2 H2 SINGLE n 1.085 0.0150 0.945 0.0200 +LTS C11 H11 SINGLE n 1.085 0.0150 0.937 0.0168 +LTS C12 H12 SINGLE n 1.085 0.0150 0.944 0.0143 +LTS C14 H14 SINGLE n 1.085 0.0150 0.944 0.0143 +LTS C16 H16 SINGLE n 1.092 0.0100 0.981 0.0141 +LTS C16 H16A SINGLE n 1.092 0.0100 0.981 0.0141 +LTS N17 HN17 SINGLE n 1.013 0.0120 0.877 0.0184 +LTS N22 HN22 SINGLE n 1.013 0.0120 0.870 0.0200 +LTS C25 H25 SINGLE n 1.085 0.0150 0.943 0.0175 +LTS C27 H27 SINGLE n 1.085 0.0150 0.943 0.0175 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -138,88 +193,89 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LTS C5 C4 C3 120.738 1.50 -LTS C5 C4 H4 119.758 1.50 -LTS C3 C4 H4 119.504 1.50 -LTS C4 C5 C6 120.553 1.50 -LTS C4 C5 S7 119.635 1.50 -LTS C6 C5 S7 119.812 1.50 -LTS C5 C6 C1 118.383 1.50 -LTS C5 C6 H6 120.866 1.50 -LTS C1 C6 H6 120.751 1.50 -LTS C15 C10 S7 119.561 1.50 -LTS C15 C10 C11 120.878 1.50 -LTS S7 C10 C11 119.561 1.50 -LTS C12 C13 C14 118.582 1.50 -LTS C12 C13 C16 120.709 1.50 -LTS C14 C13 C16 120.709 1.50 -LTS C10 C15 C14 119.344 1.50 -LTS C10 C15 H15 120.327 1.50 -LTS C14 C15 H15 120.326 1.50 -LTS N19 C20 N21 173.416 1.53 -LTS C23 C24 C25 118.697 1.50 -LTS C23 C24 H24 120.716 1.50 -LTS C25 C24 H24 120.587 1.50 -LTS C23 C28 C27 118.697 1.50 -LTS C23 C28 H28 120.716 1.50 -LTS C27 C28 H28 120.587 1.50 -LTS C6 C1 C2 121.104 1.50 -LTS C6 C1 H1 119.532 1.50 -LTS C2 C1 H1 119.364 1.50 -LTS C1 C2 C3 119.393 1.50 -LTS C1 C2 H2 120.338 1.50 -LTS C3 C2 H2 120.269 1.50 -LTS C4 C3 C2 119.830 1.50 -LTS C4 C3 O29 121.215 3.00 -LTS C2 C3 O29 118.955 1.84 -LTS C5 S7 C10 104.621 1.78 -LTS C5 S7 O8 107.971 1.50 -LTS C5 S7 O9 107.971 1.50 -LTS C10 S7 O8 107.971 1.50 -LTS C10 S7 O9 107.971 1.50 -LTS O8 S7 O9 119.191 1.50 -LTS C10 C11 C12 119.344 1.50 -LTS C10 C11 H11 120.327 1.50 -LTS C12 C11 H11 120.326 1.50 -LTS C13 C12 C11 120.929 1.50 -LTS C13 C12 H12 119.663 1.50 -LTS C11 C12 H12 119.408 1.50 -LTS C13 C14 C15 120.929 1.50 -LTS C13 C14 H14 119.663 1.50 -LTS C15 C14 H14 119.408 1.50 -LTS C13 C16 N17 112.908 2.23 -LTS C13 C16 H16 109.073 1.50 -LTS C13 C16 H16A 109.073 1.50 -LTS N17 C16 H16 108.787 1.77 -LTS N17 C16 H16A 108.787 1.77 -LTS H16 C16 H16A 107.860 1.50 -LTS C16 N17 C18 120.552 2.85 -LTS C16 N17 HN17 117.049 3.00 -LTS C18 N17 HN17 116.484 3.00 -LTS N17 C18 N19 121.302 3.00 -LTS N17 C18 N22 116.545 2.78 -LTS N19 C18 N22 122.153 1.50 -LTS C20 N19 C18 118.773 2.35 -LTS C18 N22 C23 127.237 3.00 -LTS C18 N22 HN22 115.603 1.50 -LTS C23 N22 HN22 117.160 1.63 -LTS C24 C23 C28 117.372 1.50 -LTS C24 C23 N22 121.314 3.00 -LTS C28 C23 N22 121.314 3.00 -LTS C24 C25 N26 124.383 1.50 -LTS C24 C25 H25 117.800 1.50 -LTS N26 C25 H25 117.817 1.50 -LTS C25 N26 C27 116.469 1.50 -LTS C28 C27 N26 124.383 1.50 -LTS C28 C27 H27 117.800 1.50 -LTS N26 C27 H27 117.817 1.50 -LTS C3 O29 C30 117.389 1.50 -LTS O29 C30 F31 111.622 2.31 -LTS O29 C30 F32 111.622 2.31 -LTS O29 C30 F33 111.622 2.31 -LTS F31 C30 F32 107.218 1.66 -LTS F31 C30 F33 107.218 1.66 -LTS F32 C30 F33 107.218 1.66 +LTS C5 C4 C3 120.112 1.50 +LTS C5 C4 H4 120.035 1.50 +LTS C3 C4 H4 119.853 1.50 +LTS C4 C5 C6 120.600 1.50 +LTS C4 C5 S7 119.537 1.73 +LTS C6 C5 S7 119.862 1.50 +LTS C5 C6 C1 118.511 1.50 +LTS C5 C6 H6 120.788 1.50 +LTS C1 C6 H6 120.701 1.50 +LTS C15 C10 S7 119.584 1.50 +LTS C15 C10 C11 120.833 1.50 +LTS S7 C10 C11 119.584 1.50 +LTS C12 C13 C14 118.617 1.50 +LTS C12 C13 C16 120.691 1.67 +LTS C14 C13 C16 120.691 1.67 +LTS C10 C15 C14 119.344 1.50 +LTS C10 C15 H15 120.313 1.50 +LTS C14 C15 H15 120.343 1.50 +LTS N19 C20 N21 180.000 3.00 +LTS C23 C24 C25 118.743 1.50 +LTS C23 C24 H24 120.646 1.50 +LTS C25 C24 H24 120.611 1.50 +LTS C23 C28 C27 118.743 1.50 +LTS C23 C28 H28 120.646 1.50 +LTS C27 C28 H28 120.611 1.50 +LTS C6 C1 C2 121.344 1.50 +LTS C6 C1 H1 119.422 1.50 +LTS C2 C1 H1 119.234 1.50 +LTS C1 C2 C3 119.482 1.50 +LTS C1 C2 H2 120.320 1.50 +LTS C3 C2 H2 120.199 1.50 +LTS C4 C3 C2 119.952 1.50 +LTS C4 C3 O29 121.213 3.00 +LTS C2 C3 O29 118.835 3.00 +LTS C5 S7 C10 105.049 2.89 +LTS C5 S7 O8 107.980 1.50 +LTS C5 S7 O9 107.980 1.50 +LTS C10 S7 O8 107.980 1.50 +LTS C10 S7 O9 107.980 1.50 +LTS O8 S7 O9 118.833 1.50 +LTS C10 C11 C12 119.344 1.50 +LTS C10 C11 H11 120.313 1.50 +LTS C12 C11 H11 120.343 1.50 +LTS C13 C12 C11 120.931 1.50 +LTS C13 C12 H12 119.670 1.50 +LTS C11 C12 H12 119.399 1.50 +LTS C13 C14 C15 120.931 1.50 +LTS C13 C14 H14 119.670 1.50 +LTS C15 C14 H14 119.399 1.50 +LTS C13 C16 N17 114.940 1.50 +LTS C13 C16 H16 109.042 1.50 +LTS C13 C16 H16A 109.042 1.50 +LTS N17 C16 H16 108.664 1.50 +LTS N17 C16 H16A 108.664 1.50 +LTS H16 C16 H16A 107.905 1.50 +LTS C16 N17 C18 122.809 1.50 +LTS C16 N17 HN17 118.124 3.00 +LTS C18 N17 HN17 119.066 1.65 +LTS N17 C18 N19 118.560 1.50 +LTS N17 C18 N22 118.383 1.96 +LTS N19 C18 N22 123.057 1.50 +LTS C20 N19 C18 119.895 3.00 +LTS C18 N22 C23 127.374 3.00 +LTS C18 N22 HN22 115.857 2.66 +LTS C23 N22 HN22 116.769 3.00 +LTS C24 C23 C28 117.479 1.50 +LTS C24 C23 N22 121.260 3.00 +LTS C28 C23 N22 121.260 3.00 +LTS C24 C25 N26 124.170 1.50 +LTS C24 C25 H25 117.879 1.50 +LTS N26 C25 H25 117.951 1.50 +LTS C25 N26 C27 116.695 2.24 +LTS C28 C27 N26 124.170 1.50 +LTS C28 C27 H27 117.879 1.50 +LTS N26 C27 H27 117.951 1.50 +LTS C3 O29 C30 118.213 3.00 +LTS O29 C30 F31 111.769 3.00 +LTS O29 C30 F32 111.769 3.00 +LTS O29 C30 F33 111.769 3.00 +LTS F31 C30 F32 107.026 3.00 +LTS F31 C30 F33 107.026 3.00 +LTS F32 C30 F33 107.026 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -230,35 +286,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LTS const_22 C3 C4 C5 S7 180.000 10.0 2 -LTS const_59 O29 C3 C4 C5 180.000 10.0 2 -LTS const_38 C1 C2 C3 O29 180.000 10.0 2 -LTS sp2_sp2_1 C4 C3 O29 C30 180.000 5.0 2 -LTS const_17 C10 C11 C12 C13 0.000 10.0 2 -LTS sp2_sp3_20 C18 N17 C16 C13 120.000 10.0 6 -LTS sp2_sp2_5 N19 C18 N17 C16 0.000 5.0 2 -LTS sp2_sp3_2 C4 C5 S7 O8 -90.000 10.0 6 -LTS const_27 S7 C5 C6 C1 180.000 10.0 2 -LTS sp2_sp2_7 N17 C18 N19 C20 180.000 5.0 2 -LTS sp2_sp2_9 N17 C18 N22 C23 180.000 5.0 2 -LTS sp2_sp2_13 C24 C23 N22 C18 180.000 5.0 2 -LTS const_55 C24 C25 N26 C27 0.000 10.0 2 -LTS const_53 C28 C27 N26 C25 0.000 10.0 2 -LTS sp3_sp3_1 F31 C30 O29 C3 180.000 10.0 3 -LTS const_29 C2 C1 C6 C5 0.000 10.0 2 -LTS sp2_sp3_7 C15 C10 S7 O8 150.000 10.0 6 -LTS const_63 S7 C10 C11 C12 180.000 10.0 2 -LTS const_sp2_sp2_3 S7 C10 C15 C14 180.000 5.0 2 -LTS const_14 C11 C12 C13 C16 180.000 10.0 2 -LTS const_11 C16 C13 C14 C15 180.000 10.0 2 -LTS sp2_sp3_14 C12 C13 C16 N17 -90.000 10.0 6 -LTS const_sp2_sp2_5 C13 C14 C15 C10 0.000 5.0 2 -LTS other_tor_1 N21 C20 N19 C18 90.000 10.0 1 -LTS const_43 N22 C23 C24 C25 180.000 10.0 2 -LTS const_65 C23 C24 C25 N26 0.000 10.0 2 -LTS const_47 N22 C23 C28 C27 180.000 10.0 2 -LTS const_49 N26 C27 C28 C23 0.000 10.0 2 -LTS const_33 C6 C1 C2 C3 0.000 10.0 2 +LTS const_0 C3 C4 C5 S7 180.000 0.0 1 +LTS const_1 O29 C3 C4 C5 180.000 0.0 1 +LTS const_2 C1 C2 C3 O29 180.000 0.0 1 +LTS sp2_sp2_1 C4 C3 O29 C30 180.000 5.0 2 +LTS const_3 C10 C11 C12 C13 0.000 0.0 1 +LTS sp2_sp3_1 C18 N17 C16 C13 120.000 20.0 6 +LTS sp2_sp2_2 N19 C18 N17 C16 0.000 5.0 2 +LTS sp2_sp3_2 C4 C5 S7 O8 -90.000 20.0 6 +LTS const_4 S7 C5 C6 C1 180.000 0.0 1 +LTS sp2_sp2_3 N17 C18 N19 C20 180.000 5.0 2 +LTS sp2_sp2_4 N17 C18 N22 C23 180.000 5.0 2 +LTS sp2_sp2_5 C24 C23 N22 C18 180.000 5.0 2 +LTS const_5 C24 C25 N26 C27 0.000 0.0 1 +LTS const_6 C28 C27 N26 C25 0.000 0.0 1 +LTS sp2_sp3_3 F31 C30 O29 C3 180.000 20.0 3 +LTS const_7 C2 C1 C6 C5 0.000 0.0 1 +LTS sp2_sp3_4 C15 C10 S7 O8 150.000 20.0 6 +LTS const_8 S7 C10 C11 C12 180.000 0.0 1 +LTS const_9 S7 C10 C15 C14 180.000 0.0 1 +LTS const_10 C11 C12 C13 C16 180.000 0.0 1 +LTS const_11 C16 C13 C14 C15 180.000 0.0 1 +LTS sp2_sp3_5 C12 C13 C16 N17 -90.000 20.0 6 +LTS const_12 C13 C14 C15 C10 0.000 0.0 1 +LTS const_13 N22 C23 C24 C25 180.000 0.0 1 +LTS const_14 C23 C24 C25 N26 0.000 0.0 1 +LTS const_15 N22 C23 C28 C27 180.000 0.0 1 +LTS const_16 N26 C27 C28 C23 0.000 0.0 1 +LTS const_17 C6 C1 C2 C3 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -267,75 +323,106 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -LTS chir_1 S7 O8 O9 C5 both -LTS chir_2 C30 F31 F32 F33 both +LTS chir_1 S7 O8 O9 C5 both +LTS chir_2 C30 F31 F32 F33 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -LTS plan-1 C1 0.020 -LTS plan-1 C2 0.020 -LTS plan-1 C3 0.020 -LTS plan-1 C4 0.020 -LTS plan-1 C5 0.020 -LTS plan-1 C6 0.020 -LTS plan-1 H1 0.020 -LTS plan-1 H2 0.020 -LTS plan-1 H4 0.020 -LTS plan-1 H6 0.020 -LTS plan-1 O29 0.020 -LTS plan-1 S7 0.020 -LTS plan-2 C10 0.020 -LTS plan-2 C11 0.020 -LTS plan-2 C12 0.020 -LTS plan-2 C13 0.020 -LTS plan-2 C14 0.020 -LTS plan-2 C15 0.020 -LTS plan-2 C16 0.020 -LTS plan-2 H11 0.020 -LTS plan-2 H12 0.020 -LTS plan-2 H14 0.020 -LTS plan-2 H15 0.020 -LTS plan-2 S7 0.020 -LTS plan-3 C23 0.020 -LTS plan-3 C24 0.020 -LTS plan-3 C25 0.020 -LTS plan-3 C27 0.020 -LTS plan-3 C28 0.020 -LTS plan-3 H24 0.020 -LTS plan-3 H25 0.020 -LTS plan-3 H27 0.020 -LTS plan-3 H28 0.020 -LTS plan-3 N22 0.020 -LTS plan-3 N26 0.020 -LTS plan-4 C18 0.020 -LTS plan-4 N17 0.020 -LTS plan-4 N19 0.020 -LTS plan-4 N22 0.020 -LTS plan-5 C18 0.020 -LTS plan-5 C23 0.020 -LTS plan-5 HN22 0.020 -LTS plan-5 N22 0.020 +LTS plan-1 C1 0.020 +LTS plan-1 C2 0.020 +LTS plan-1 C3 0.020 +LTS plan-1 C4 0.020 +LTS plan-1 C5 0.020 +LTS plan-1 C6 0.020 +LTS plan-1 H1 0.020 +LTS plan-1 H2 0.020 +LTS plan-1 H4 0.020 +LTS plan-1 H6 0.020 +LTS plan-1 O29 0.020 +LTS plan-1 S7 0.020 +LTS plan-2 C10 0.020 +LTS plan-2 C11 0.020 +LTS plan-2 C12 0.020 +LTS plan-2 C13 0.020 +LTS plan-2 C14 0.020 +LTS plan-2 C15 0.020 +LTS plan-2 C16 0.020 +LTS plan-2 H11 0.020 +LTS plan-2 H12 0.020 +LTS plan-2 H14 0.020 +LTS plan-2 H15 0.020 +LTS plan-2 S7 0.020 +LTS plan-3 C23 0.020 +LTS plan-3 C24 0.020 +LTS plan-3 C25 0.020 +LTS plan-3 C27 0.020 +LTS plan-3 C28 0.020 +LTS plan-3 H24 0.020 +LTS plan-3 H25 0.020 +LTS plan-3 H27 0.020 +LTS plan-3 H28 0.020 +LTS plan-3 N22 0.020 +LTS plan-3 N26 0.020 +LTS plan-4 C16 0.020 +LTS plan-4 C18 0.020 +LTS plan-4 HN17 0.020 +LTS plan-4 N17 0.020 +LTS plan-5 C18 0.020 +LTS plan-5 N17 0.020 +LTS plan-5 N19 0.020 +LTS plan-5 N22 0.020 +LTS plan-6 C18 0.020 +LTS plan-6 C23 0.020 +LTS plan-6 HN22 0.020 +LTS plan-6 N22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LTS ring-1 C4 YES +LTS ring-1 C5 YES +LTS ring-1 C6 YES +LTS ring-1 C1 YES +LTS ring-1 C2 YES +LTS ring-1 C3 YES +LTS ring-2 C10 YES +LTS ring-2 C13 YES +LTS ring-2 C15 YES +LTS ring-2 C11 YES +LTS ring-2 C12 YES +LTS ring-2 C14 YES +LTS ring-3 C24 YES +LTS ring-3 C28 YES +LTS ring-3 C23 YES +LTS ring-3 C25 YES +LTS ring-3 N26 YES +LTS ring-3 C27 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -LTS SMILES ACDLabs 12.01 FC(F)(F)Oc1cc(ccc1)S(=O)(=O)c2ccc(cc2)CN/C(=N\C#N)Nc3ccncc3 -LTS InChI InChI 1.03 InChI=1S/C21H16F3N5O3S/c22-21(23,24)32-17-2-1-3-19(12-17)33(30,31)18-6-4-15(5-7-18)13-27-20(28-14-25)29-16-8-10-26-11-9-16/h1-12H,13H2,(H2,26,27,28,29) -LTS InChIKey InChI 1.03 OSHZYJJYBZWSLR-UHFFFAOYSA-N -LTS SMILES_CANONICAL CACTVS 3.385 FC(F)(F)Oc1cccc(c1)[S](=O)(=O)c2ccc(CNC(Nc3ccncc3)=NC#N)cc2 -LTS SMILES CACTVS 3.385 FC(F)(F)Oc1cccc(c1)[S](=O)(=O)c2ccc(CNC(Nc3ccncc3)=NC#N)cc2 -LTS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CN/C(=N\C#N)/Nc3ccncc3)OC(F)(F)F -LTS SMILES "OpenEye OEToolkits" 1.7.6 c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNC(=NC#N)Nc3ccncc3)OC(F)(F)F +LTS SMILES ACDLabs 12.01 "FC(F)(F)Oc1cc(ccc1)S(=O)(=O)c2ccc(cc2)CN/C(=N\C#N)Nc3ccncc3" +LTS InChI InChI 1.03 "InChI=1S/C21H16F3N5O3S/c22-21(23,24)32-17-2-1-3-19(12-17)33(30,31)18-6-4-15(5-7-18)13-27-20(28-14-25)29-16-8-10-26-11-9-16/h1-12H,13H2,(H2,26,27,28,29)" +LTS InChIKey InChI 1.03 OSHZYJJYBZWSLR-UHFFFAOYSA-N +LTS SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)Oc1cccc(c1)[S](=O)(=O)c2ccc(CNC(Nc3ccncc3)=NC#N)cc2" +LTS SMILES CACTVS 3.385 "FC(F)(F)Oc1cccc(c1)[S](=O)(=O)c2ccc(CNC(Nc3ccncc3)=NC#N)cc2" +LTS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CN/C(=N\C#N)/Nc3ccncc3)OC(F)(F)F" +LTS SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNC(=NC#N)Nc3ccncc3)OC(F)(F)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -LTS acedrg 243 "dictionary generator" -LTS acedrg_database 11 "data source" -LTS rdkit 2017.03.2 "Chemoinformatics tool" -LTS refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LTS acedrg 326 "dictionary generator" +LTS acedrg_database 12 "data source" +LTS rdkit 2023.03.3 "Chemoinformatics tool" +LTS servalcat 0.4.120 'optimization tool' diff --git a/l/LY7.cif b/l/LY7.cif index d2a06ba6e..1be1c60d9 100644 --- a/l/LY7.cif +++ b/l/LY7.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,122 +7,175 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -LY7 LY7 "N-[(2S)-2-(4'-cyanobiphenyl-4-yl)propyl]propane-2-sulfonamide" NON-POLYMER 46 24 . -# +LY7 LY7 "N-[(2S)-2-(4'-cyanobiphenyl-4-yl)propyl]propane-2-sulfonamide" NON-POLYMER 46 24 . + data_comp_LY7 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LY7 CAA C CH3 0 12.159 52.199 -4.324 -LY7 CAB C CH3 0 14.444 53.215 -4.674 -LY7 CAC C CH3 0 13.907 49.822 0.250 -LY7 NAD N NSP 0 20.007 39.881 -1.887 -LY7 OAE O O 0 13.986 50.288 -5.775 -LY7 OAF O O 0 15.654 50.455 -3.960 -LY7 CAG C CSP 0 19.434 40.876 -1.852 -LY7 CAH C CR16 0 17.426 42.216 -2.286 -LY7 CAI C CR16 0 19.288 43.219 -1.140 -LY7 CAJ C CR16 0 16.733 43.412 -2.192 -LY7 CAK C CR16 0 18.585 44.409 -1.052 -LY7 CAL C CR16 0 17.135 47.022 -1.843 -LY7 CAM C CR16 0 15.232 45.844 -1.017 -LY7 CAN C CR16 0 16.437 48.220 -1.753 -LY7 CAO C CR16 0 14.529 47.038 -0.924 -LY7 CAP C CH2 0 13.139 49.580 -2.130 -LY7 NAQ N NT1 0 13.467 49.373 -3.552 -LY7 CAR C CR6 0 18.708 42.118 -1.758 -LY7 CAS C CR6 0 17.296 44.532 -1.576 -LY7 CAT C CR6 0 16.547 45.812 -1.478 -LY7 CAU C CR6 0 15.121 48.246 -1.292 -LY7 CAV C CH1 0 13.639 52.124 -3.979 -LY7 CAW C CH1 0 14.348 49.552 -1.187 -LY7 SAX S S3 0 14.291 50.485 -4.391 -LY7 HAA H H 0 11.704 51.411 -3.979 -LY7 HAAA H H 0 12.053 52.236 -5.291 -LY7 HAAB H H 0 11.773 52.997 -3.925 -LY7 HAB H H 0 14.732 52.902 -5.549 -LY7 HABA H H 0 15.224 53.434 -4.136 -LY7 HABB H H 0 13.891 54.009 -4.781 -LY7 HAC H H 0 14.667 49.719 0.848 -LY7 HACA H H 0 13.210 49.190 0.500 -LY7 HACB H H 0 13.561 50.729 0.319 -LY7 HAH H H 0 17.026 41.476 -2.706 -LY7 HAI H H 0 20.155 43.161 -0.780 -LY7 HAJ H H 0 15.858 43.471 -2.555 -LY7 HAK H H 0 18.988 45.156 -0.629 -LY7 HAL H H 0 18.023 47.028 -2.158 -LY7 HAM H H 0 14.811 45.039 -0.764 -LY7 HAN H H 0 16.859 49.024 -2.006 -LY7 HAO H H 0 13.641 47.033 -0.609 -LY7 HAP H H 0 12.509 48.878 -1.856 -LY7 HAPA H H 0 12.671 50.435 -2.030 -LY7 HNAQ H H 0 13.709 48.592 -3.767 -LY7 HAV H H 0 13.731 52.260 -3.006 -LY7 HAW H H 0 14.957 50.289 -1.449 +LY7 CAA CAA C CH3 0 12.048 52.132 -4.765 +LY7 CAB CAB C CH3 0 14.248 53.385 -5.156 +LY7 CAC CAC C CH3 0 13.869 49.827 0.390 +LY7 NAD NAD N NSP 0 20.076 39.865 -1.964 +LY7 OAE OAE O O 0 14.387 50.305 -5.701 +LY7 OAF OAF O O 0 15.674 51.038 -3.732 +LY7 CAG CAG C CSP 0 19.489 40.843 -1.888 +LY7 CAH CAH C CR16 0 17.373 42.074 -1.925 +LY7 CAI CAI C CR16 0 19.414 43.270 -1.571 +LY7 CAJ CAJ C CR16 0 16.668 43.258 -1.824 +LY7 CAK CAK C CR16 0 18.700 44.449 -1.477 +LY7 CAL CAL C CR16 0 17.130 47.032 -1.710 +LY7 CAM CAM C CR16 0 15.187 45.810 -1.099 +LY7 CAN CAN C CR16 0 16.423 48.216 -1.581 +LY7 CAO CAO C CR16 0 14.485 46.997 -0.966 +LY7 CAP CAP C CH2 0 13.185 49.721 -2.067 +LY7 NAQ NAQ N N31 0 13.671 49.599 -3.451 +LY7 CAR CAR C CR6 0 18.751 42.076 -1.794 +LY7 CAS CAS C CR6 0 17.306 44.492 -1.628 +LY7 CAT CAT C CR6 0 16.531 45.780 -1.503 +LY7 CAU CAU C CR6 0 15.087 48.228 -1.206 +LY7 CAV CAV C CH1 0 13.507 52.324 -4.329 +LY7 CAW CAW C CH1 0 14.328 49.547 -1.051 +LY7 SAX SAX S S3 0 14.412 50.743 -4.338 +LY7 HAA HAA H H 0 11.563 52.969 -4.663 +LY7 HAAA HAAA H H 0 11.633 51.450 -4.211 +LY7 HAAB HAAB H H 0 12.019 51.852 -5.696 +LY7 HAB HAB H H 0 15.164 53.460 -4.838 +LY7 HABA HABA H H 0 13.803 54.245 -5.060 +LY7 HABB HABB H H 0 14.253 53.125 -6.093 +LY7 HAC HAC H H 0 14.617 49.702 0.997 +LY7 HACA HACA H H 0 13.153 49.215 0.632 +LY7 HACB HACB H H 0 13.548 50.743 0.459 +LY7 HAH HAH H H 0 16.910 41.266 -2.077 +LY7 HAI HAI H H 0 20.352 43.283 -1.480 +LY7 HAJ HAJ H H 0 15.729 43.230 -1.931 +LY7 HAK HAK H H 0 19.179 45.250 -1.325 +LY7 HAL HAL H H 0 18.030 47.078 -1.983 +LY7 HAM HAM H H 0 14.734 45.002 -0.928 +LY7 HAN HAN H H 0 16.863 49.034 -1.750 +LY7 HAO HAO H H 0 13.578 46.968 -0.707 +LY7 HAP HAP H H 0 12.497 49.036 -1.909 +LY7 HAPA HAPA H H 0 12.763 50.601 -1.950 +LY7 HNAQ HNAQ H H 0 13.180 49.101 -3.937 +LY7 HAV HAV H H 0 13.502 52.628 -3.385 +LY7 HAW HAW H H 0 14.977 50.263 -1.258 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LY7 CAA C(CCHS)(H)3 +LY7 CAB C(CCHS)(H)3 +LY7 CAC C(CC[6a]CH)(H)3 +LY7 NAD N(CC[6a]) +LY7 OAE O(SCNO) +LY7 OAF O(SCNO) +LY7 CAG C(C[6a]C[6a]2)(N) +LY7 CAH C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +LY7 CAI C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +LY7 CAJ C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +LY7 CAK C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +LY7 CAL C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +LY7 CAM C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +LY7 CAN C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +LY7 CAO C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +LY7 CAP C(CC[6a]CH)(NHS)(H)2 +LY7 NAQ N(CCHH)(SCOO)(H) +LY7 CAR C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +LY7 CAS C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +LY7 CAT C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +LY7 CAU C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>} +LY7 CAV C(SNOO)(CH3)2(H) +LY7 CAW C(C[6a]C[6a]2)(CHHN)(CH3)(H) +LY7 SAX S(CCCH)(NCH)(O)2 +LY7 HAA H(CCHH) +LY7 HAAA H(CCHH) +LY7 HAAB H(CCHH) +LY7 HAB H(CCHH) +LY7 HABA H(CCHH) +LY7 HABB H(CCHH) +LY7 HAC H(CCHH) +LY7 HACA H(CCHH) +LY7 HACB H(CCHH) +LY7 HAH H(C[6a]C[6a]2) +LY7 HAI H(C[6a]C[6a]2) +LY7 HAJ H(C[6a]C[6a]2) +LY7 HAK H(C[6a]C[6a]2) +LY7 HAL H(C[6a]C[6a]2) +LY7 HAM H(C[6a]C[6a]2) +LY7 HAN H(C[6a]C[6a]2) +LY7 HAO H(C[6a]C[6a]2) +LY7 HAP H(CCHN) +LY7 HAPA H(CCHN) +LY7 HNAQ H(NCS) +LY7 HAV H(CCCS) +LY7 HAW H(CC[6a]CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LY7 CAA CAV SINGLE n 1.522 0.0129 1.522 0.0129 -LY7 CAB CAV SINGLE n 1.522 0.0129 1.522 0.0129 -LY7 CAC CAW SINGLE n 1.527 0.0115 1.527 0.0115 -LY7 NAD CAG TRIPLE n 1.149 0.0200 1.149 0.0200 -LY7 OAE SAX DOUBLE n 1.430 0.0100 1.430 0.0100 -LY7 OAF SAX DOUBLE n 1.430 0.0100 1.430 0.0100 -LY7 CAG CAR SINGLE n 1.441 0.0112 1.441 0.0112 -LY7 CAH CAJ DOUBLE y 1.381 0.0100 1.381 0.0100 -LY7 CAH CAR SINGLE y 1.386 0.0109 1.386 0.0109 -LY7 CAI CAK SINGLE y 1.381 0.0100 1.381 0.0100 -LY7 CAI CAR DOUBLE y 1.386 0.0109 1.386 0.0109 -LY7 CAJ CAS SINGLE y 1.393 0.0100 1.393 0.0100 -LY7 CAK CAS DOUBLE y 1.393 0.0100 1.393 0.0100 -LY7 CAL CAN DOUBLE y 1.385 0.0100 1.385 0.0100 -LY7 CAL CAT SINGLE y 1.391 0.0104 1.391 0.0104 -LY7 CAM CAO SINGLE y 1.385 0.0100 1.385 0.0100 -LY7 CAM CAT DOUBLE y 1.391 0.0104 1.391 0.0104 -LY7 CAN CAU SINGLE y 1.390 0.0100 1.390 0.0100 -LY7 CAO CAU DOUBLE y 1.390 0.0100 1.390 0.0100 -LY7 CAP NAQ SINGLE n 1.468 0.0120 1.468 0.0120 -LY7 CAP CAW SINGLE n 1.532 0.0100 1.532 0.0100 -LY7 NAQ SAX SINGLE n 1.614 0.0112 1.614 0.0112 -LY7 CAS CAT SINGLE n 1.486 0.0100 1.486 0.0100 -LY7 CAU CAW SINGLE n 1.520 0.0100 1.520 0.0100 -LY7 CAV SAX SINGLE n 1.806 0.0200 1.806 0.0200 -LY7 CAA HAA SINGLE n 1.089 0.0100 0.973 0.0146 -LY7 CAA HAAA SINGLE n 1.089 0.0100 0.973 0.0146 -LY7 CAA HAAB SINGLE n 1.089 0.0100 0.973 0.0146 -LY7 CAB HAB SINGLE n 1.089 0.0100 0.973 0.0146 -LY7 CAB HABA SINGLE n 1.089 0.0100 0.973 0.0146 -LY7 CAB HABB SINGLE n 1.089 0.0100 0.973 0.0146 -LY7 CAC HAC SINGLE n 1.089 0.0100 0.973 0.0141 -LY7 CAC HACA SINGLE n 1.089 0.0100 0.973 0.0141 -LY7 CAC HACB SINGLE n 1.089 0.0100 0.973 0.0141 -LY7 CAH HAH SINGLE n 1.082 0.0130 0.941 0.0168 -LY7 CAI HAI SINGLE n 1.082 0.0130 0.941 0.0168 -LY7 CAJ HAJ SINGLE n 1.082 0.0130 0.949 0.0126 -LY7 CAK HAK SINGLE n 1.082 0.0130 0.949 0.0126 -LY7 CAL HAL SINGLE n 1.082 0.0130 0.943 0.0170 -LY7 CAM HAM SINGLE n 1.082 0.0130 0.943 0.0170 -LY7 CAN HAN SINGLE n 1.082 0.0130 0.943 0.0173 -LY7 CAO HAO SINGLE n 1.082 0.0130 0.943 0.0173 -LY7 CAP HAP SINGLE n 1.089 0.0100 0.982 0.0143 -LY7 CAP HAPA SINGLE n 1.089 0.0100 0.982 0.0143 -LY7 NAQ HNAQ SINGLE n 1.036 0.0160 0.844 0.0200 -LY7 CAV HAV SINGLE n 1.089 0.0100 0.988 0.0188 -LY7 CAW HAW SINGLE n 1.089 0.0100 0.993 0.0142 +LY7 CAA CAV SINGLE n 1.526 0.0167 1.526 0.0167 +LY7 CAB CAV SINGLE n 1.526 0.0167 1.526 0.0167 +LY7 CAC CAW SINGLE n 1.521 0.0200 1.521 0.0200 +LY7 NAD CAG TRIPLE n 1.143 0.0104 1.143 0.0104 +LY7 OAE SAX DOUBLE n 1.431 0.0116 1.431 0.0116 +LY7 OAF SAX DOUBLE n 1.431 0.0116 1.431 0.0116 +LY7 CAG CAR SINGLE n 1.440 0.0107 1.440 0.0107 +LY7 CAH CAJ DOUBLE y 1.381 0.0100 1.381 0.0100 +LY7 CAH CAR SINGLE y 1.388 0.0115 1.388 0.0115 +LY7 CAI CAK SINGLE y 1.381 0.0100 1.381 0.0100 +LY7 CAI CAR DOUBLE y 1.388 0.0115 1.388 0.0115 +LY7 CAJ CAS SINGLE y 1.394 0.0100 1.394 0.0100 +LY7 CAK CAS DOUBLE y 1.394 0.0100 1.394 0.0100 +LY7 CAL CAN DOUBLE y 1.385 0.0100 1.385 0.0100 +LY7 CAL CAT SINGLE y 1.393 0.0121 1.393 0.0121 +LY7 CAM CAO SINGLE y 1.385 0.0100 1.385 0.0100 +LY7 CAM CAT DOUBLE y 1.393 0.0121 1.393 0.0121 +LY7 CAN CAU SINGLE y 1.387 0.0120 1.387 0.0120 +LY7 CAO CAU DOUBLE y 1.387 0.0120 1.387 0.0120 +LY7 CAP NAQ SINGLE n 1.468 0.0100 1.468 0.0100 +LY7 CAP CAW SINGLE n 1.532 0.0100 1.532 0.0100 +LY7 NAQ SAX SINGLE n 1.609 0.0200 1.609 0.0200 +LY7 CAS CAT SINGLE n 1.486 0.0108 1.486 0.0108 +LY7 CAU CAW SINGLE n 1.520 0.0100 1.520 0.0100 +LY7 CAV SAX SINGLE n 1.804 0.0200 1.804 0.0200 +LY7 CAA HAA SINGLE n 1.092 0.0100 0.972 0.0156 +LY7 CAA HAAA SINGLE n 1.092 0.0100 0.972 0.0156 +LY7 CAA HAAB SINGLE n 1.092 0.0100 0.972 0.0156 +LY7 CAB HAB SINGLE n 1.092 0.0100 0.972 0.0156 +LY7 CAB HABA SINGLE n 1.092 0.0100 0.972 0.0156 +LY7 CAB HABB SINGLE n 1.092 0.0100 0.972 0.0156 +LY7 CAC HAC SINGLE n 1.092 0.0100 0.972 0.0148 +LY7 CAC HACA SINGLE n 1.092 0.0100 0.972 0.0148 +LY7 CAC HACB SINGLE n 1.092 0.0100 0.972 0.0148 +LY7 CAH HAH SINGLE n 1.085 0.0150 0.943 0.0163 +LY7 CAI HAI SINGLE n 1.085 0.0150 0.943 0.0163 +LY7 CAJ HAJ SINGLE n 1.085 0.0150 0.948 0.0146 +LY7 CAK HAK SINGLE n 1.085 0.0150 0.948 0.0146 +LY7 CAL HAL SINGLE n 1.085 0.0150 0.944 0.0150 +LY7 CAM HAM SINGLE n 1.085 0.0150 0.944 0.0150 +LY7 CAN HAN SINGLE n 1.085 0.0150 0.944 0.0143 +LY7 CAO HAO SINGLE n 1.085 0.0150 0.944 0.0143 +LY7 CAP HAP SINGLE n 1.092 0.0100 0.983 0.0100 +LY7 CAP HAPA SINGLE n 1.092 0.0100 0.983 0.0100 +LY7 NAQ HNAQ SINGLE n 1.018 0.0520 0.850 0.0200 +LY7 CAV HAV SINGLE n 1.092 0.0100 0.992 0.0178 +LY7 CAW HAW SINGLE n 1.092 0.0100 0.989 0.0114 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -131,88 +183,89 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LY7 CAV CAA HAA 109.471 1.50 -LY7 CAV CAA HAAA 109.471 1.50 -LY7 CAV CAA HAAB 109.471 1.50 -LY7 HAA CAA HAAA 109.455 1.50 -LY7 HAA CAA HAAB 109.455 1.50 -LY7 HAAA CAA HAAB 109.455 1.50 -LY7 CAV CAB HAB 109.471 1.50 -LY7 CAV CAB HABA 109.471 1.50 -LY7 CAV CAB HABB 109.471 1.50 -LY7 HAB CAB HABA 109.455 1.50 -LY7 HAB CAB HABB 109.455 1.50 -LY7 HABA CAB HABB 109.455 1.50 -LY7 CAW CAC HAC 109.531 1.50 -LY7 CAW CAC HACA 109.531 1.50 -LY7 CAW CAC HACB 109.531 1.50 -LY7 HAC CAC HACA 109.411 1.50 -LY7 HAC CAC HACB 109.411 1.50 -LY7 HACA CAC HACB 109.411 1.50 -LY7 NAD CAG CAR 177.968 1.50 -LY7 CAJ CAH CAR 119.849 1.50 -LY7 CAJ CAH HAH 119.770 1.50 -LY7 CAR CAH HAH 120.380 1.50 -LY7 CAK CAI CAR 119.849 1.50 -LY7 CAK CAI HAI 119.770 1.50 -LY7 CAR CAI HAI 120.380 1.50 -LY7 CAH CAJ CAS 121.265 1.50 -LY7 CAH CAJ HAJ 119.360 1.50 -LY7 CAS CAJ HAJ 119.375 1.50 -LY7 CAI CAK CAS 121.265 1.50 -LY7 CAI CAK HAK 119.360 1.50 -LY7 CAS CAK HAK 119.375 1.50 -LY7 CAN CAL CAT 121.367 1.50 -LY7 CAN CAL HAL 119.309 1.50 -LY7 CAT CAL HAL 119.324 1.50 -LY7 CAO CAM CAT 121.367 1.50 -LY7 CAO CAM HAM 119.309 1.50 -LY7 CAT CAM HAM 119.324 1.50 -LY7 CAL CAN CAU 120.669 1.50 -LY7 CAL CAN HAN 119.705 1.50 -LY7 CAU CAN HAN 119.627 1.50 -LY7 CAM CAO CAU 120.669 1.50 -LY7 CAM CAO HAO 119.705 1.50 -LY7 CAU CAO HAO 119.627 1.50 -LY7 NAQ CAP CAW 111.883 2.59 -LY7 NAQ CAP HAP 109.289 1.50 -LY7 NAQ CAP HAPA 109.289 1.50 -LY7 CAW CAP HAP 109.812 1.50 -LY7 CAW CAP HAPA 109.812 1.50 -LY7 HAP CAP HAPA 107.873 1.50 -LY7 CAP NAQ SAX 118.476 1.50 -LY7 CAP NAQ HNAQ 115.465 3.00 -LY7 SAX NAQ HNAQ 110.892 3.00 -LY7 CAG CAR CAH 119.997 1.50 -LY7 CAG CAR CAI 119.997 1.50 -LY7 CAH CAR CAI 120.007 1.50 -LY7 CAJ CAS CAK 117.764 1.50 -LY7 CAJ CAS CAT 121.118 1.50 -LY7 CAK CAS CAT 121.118 1.50 -LY7 CAL CAT CAM 117.866 1.50 -LY7 CAL CAT CAS 121.067 1.50 -LY7 CAM CAT CAS 121.067 1.50 -LY7 CAN CAU CAO 118.062 1.50 -LY7 CAN CAU CAW 120.969 1.50 -LY7 CAO CAU CAW 120.969 1.50 -LY7 CAA CAV CAB 112.334 1.50 -LY7 CAA CAV SAX 111.256 2.92 -LY7 CAA CAV HAV 108.433 1.50 -LY7 CAB CAV SAX 111.256 2.92 -LY7 CAB CAV HAV 108.433 1.50 -LY7 SAX CAV HAV 108.888 1.50 -LY7 CAC CAW CAP 110.968 1.78 -LY7 CAC CAW CAU 111.728 1.50 -LY7 CAC CAW HAW 107.646 1.50 -LY7 CAP CAW CAU 111.579 1.64 -LY7 CAP CAW HAW 107.723 1.50 -LY7 CAU CAW HAW 107.644 1.50 -LY7 OAE SAX OAF 119.199 1.50 -LY7 OAE SAX NAQ 107.110 1.50 -LY7 OAE SAX CAV 104.582 2.45 -LY7 OAF SAX NAQ 107.110 1.50 -LY7 OAF SAX CAV 104.582 2.45 -LY7 NAQ SAX CAV 106.340 1.53 +LY7 CAV CAA HAA 109.477 1.50 +LY7 CAV CAA HAAA 109.477 1.50 +LY7 CAV CAA HAAB 109.477 1.50 +LY7 HAA CAA HAAA 109.447 1.50 +LY7 HAA CAA HAAB 109.447 1.50 +LY7 HAAA CAA HAAB 109.447 1.50 +LY7 CAV CAB HAB 109.477 1.50 +LY7 CAV CAB HABA 109.477 1.50 +LY7 CAV CAB HABB 109.477 1.50 +LY7 HAB CAB HABA 109.447 1.50 +LY7 HAB CAB HABB 109.447 1.50 +LY7 HABA CAB HABB 109.447 1.50 +LY7 CAW CAC HAC 109.512 1.50 +LY7 CAW CAC HACA 109.512 1.50 +LY7 CAW CAC HACB 109.512 1.50 +LY7 HAC CAC HACA 109.394 1.50 +LY7 HAC CAC HACB 109.394 1.50 +LY7 HACA CAC HACB 109.394 1.50 +LY7 NAD CAG CAR 180.000 3.00 +LY7 CAJ CAH CAR 119.806 1.50 +LY7 CAJ CAH HAH 119.824 1.50 +LY7 CAR CAH HAH 120.370 1.50 +LY7 CAK CAI CAR 119.806 1.50 +LY7 CAK CAI HAI 119.824 1.50 +LY7 CAR CAI HAI 120.370 1.50 +LY7 CAH CAJ CAS 121.252 1.50 +LY7 CAH CAJ HAJ 119.363 1.50 +LY7 CAS CAJ HAJ 119.386 1.50 +LY7 CAI CAK CAS 121.252 1.50 +LY7 CAI CAK HAK 119.363 1.50 +LY7 CAS CAK HAK 119.386 1.50 +LY7 CAN CAL CAT 121.200 1.50 +LY7 CAN CAL HAL 119.389 1.50 +LY7 CAT CAL HAL 119.412 1.50 +LY7 CAO CAM CAT 121.200 1.50 +LY7 CAO CAM HAM 119.389 1.50 +LY7 CAT CAM HAM 119.412 1.50 +LY7 CAL CAN CAU 120.892 1.50 +LY7 CAL CAN HAN 119.589 1.50 +LY7 CAU CAN HAN 119.518 1.50 +LY7 CAM CAO CAU 120.892 1.50 +LY7 CAM CAO HAO 119.589 1.50 +LY7 CAU CAO HAO 119.518 1.50 +LY7 NAQ CAP CAW 110.291 1.50 +LY7 NAQ CAP HAP 109.312 1.50 +LY7 NAQ CAP HAPA 109.312 1.50 +LY7 CAW CAP HAP 109.919 2.30 +LY7 CAW CAP HAPA 109.919 2.30 +LY7 HAP CAP HAPA 108.089 1.50 +LY7 CAP NAQ SAX 120.249 3.00 +LY7 CAP NAQ HNAQ 115.017 3.00 +LY7 SAX NAQ HNAQ 112.758 3.00 +LY7 CAG CAR CAH 119.979 1.50 +LY7 CAG CAR CAI 119.979 1.50 +LY7 CAH CAR CAI 120.042 1.50 +LY7 CAJ CAS CAK 117.843 1.50 +LY7 CAJ CAS CAT 121.079 1.50 +LY7 CAK CAS CAT 121.079 1.50 +LY7 CAL CAT CAM 117.791 1.50 +LY7 CAL CAT CAS 121.105 1.50 +LY7 CAM CAT CAS 121.105 1.50 +LY7 CAN CAU CAO 118.025 1.50 +LY7 CAN CAU CAW 120.987 1.50 +LY7 CAO CAU CAW 120.987 1.50 +LY7 CAA CAV CAB 112.611 1.50 +LY7 CAA CAV SAX 110.778 3.00 +LY7 CAA CAV HAV 108.456 1.50 +LY7 CAB CAV SAX 110.778 3.00 +LY7 CAB CAV HAV 108.456 1.50 +LY7 SAX CAV HAV 108.872 3.00 +LY7 CAC CAW CAP 112.328 1.50 +LY7 CAC CAW CAU 114.294 1.50 +LY7 CAC CAW HAW 107.147 1.50 +LY7 CAP CAW CAU 111.377 3.00 +LY7 CAP CAW HAW 107.497 1.50 +LY7 CAU CAW HAW 107.062 1.50 +LY7 OAE SAX OAF 119.473 2.00 +LY7 OAE SAX NAQ 107.922 2.21 +LY7 OAE SAX CAV 104.499 3.00 +LY7 OAF SAX NAQ 107.922 2.21 +LY7 OAF SAX CAV 104.499 3.00 +LY7 NAQ SAX CAV 106.532 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -223,28 +276,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LY7 sp3_sp3_2 HAA CAA CAV CAB -60.000 10.0 3 -LY7 const_sp2_sp2_9 CAI CAK CAS CAJ 0.000 5.0 2 -LY7 const_21 CAT CAL CAN CAU 0.000 10.0 2 -LY7 const_45 CAN CAL CAT CAM 0.000 10.0 2 -LY7 const_33 CAT CAM CAO CAU 0.000 10.0 2 -LY7 const_37 CAO CAM CAT CAL 0.000 10.0 2 -LY7 const_26 CAL CAN CAU CAW 180.000 10.0 2 -LY7 const_30 CAM CAO CAU CAW 180.000 10.0 2 -LY7 sp3_sp3_28 CAW CAP NAQ SAX 180.000 10.0 3 -LY7 sp3_sp3_34 NAQ CAP CAW CAC 180.000 10.0 3 -LY7 sp3_sp3_47 CAP NAQ SAX OAE 180.000 10.0 3 -LY7 sp2_sp2_1 CAJ CAS CAT CAL 180.000 5.0 2 -LY7 sp3_sp3_10 HAB CAB CAV CAA 180.000 10.0 3 -LY7 sp2_sp3_1 CAN CAU CAW CAC 150.000 10.0 6 -LY7 sp3_sp3_52 CAA CAV SAX OAE 60.000 10.0 3 -LY7 sp3_sp3_19 HAC CAC CAW CAP 180.000 10.0 3 -LY7 other_tor_1 NAD CAG CAR CAH 90.000 10.0 1 -LY7 const_42 CAJ CAH CAR CAG 180.000 10.0 2 -LY7 const_sp2_sp2_1 CAR CAH CAJ CAS 0.000 5.0 2 -LY7 const_13 CAR CAI CAK CAS 0.000 10.0 2 -LY7 const_18 CAK CAI CAR CAG 180.000 10.0 2 -LY7 const_sp2_sp2_5 CAH CAJ CAS CAK 0.000 5.0 2 +LY7 sp3_sp3_1 HAA CAA CAV CAB -60.000 10.0 3 +LY7 const_0 CAI CAK CAS CAJ 0.000 0.0 1 +LY7 const_1 CAT CAL CAN CAU 0.000 0.0 1 +LY7 const_2 CAN CAL CAT CAM 0.000 0.0 1 +LY7 const_3 CAT CAM CAO CAU 0.000 0.0 1 +LY7 const_4 CAO CAM CAT CAL 0.000 0.0 1 +LY7 const_5 CAL CAN CAU CAW 180.000 0.0 1 +LY7 const_6 CAM CAO CAU CAW 180.000 0.0 1 +LY7 sp3_sp3_2 CAW CAP NAQ SAX 180.000 10.0 3 +LY7 sp3_sp3_3 NAQ CAP CAW CAC 180.000 10.0 3 +LY7 sp3_sp3_4 CAP NAQ SAX OAE 180.000 10.0 3 +LY7 sp2_sp2_1 CAJ CAS CAT CAL 180.000 5.0 2 +LY7 sp3_sp3_5 HAB CAB CAV CAA 180.000 10.0 3 +LY7 sp2_sp3_1 CAN CAU CAW CAC 150.000 20.0 6 +LY7 sp3_sp3_6 CAA CAV SAX OAE 60.000 10.0 3 +LY7 sp3_sp3_7 HAC CAC CAW CAP 180.000 10.0 3 +LY7 const_7 CAJ CAH CAR CAG 180.000 0.0 1 +LY7 const_8 CAR CAH CAJ CAS 0.000 0.0 1 +LY7 const_9 CAR CAI CAK CAS 0.000 0.0 1 +LY7 const_10 CAK CAI CAR CAG 180.000 0.0 1 +LY7 const_11 CAH CAJ CAS CAK 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -253,57 +306,78 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -LY7 chir_1 CAV SAX CAA CAB both -LY7 chir_2 CAW CAP CAU CAC positive -LY7 chir_3 SAX OAE OAF NAQ both -LY7 chir_4 NAQ SAX CAP HNAQ both +LY7 chir_1 CAW CAP CAU CAC positive +LY7 chir_2 CAV SAX CAA CAB both +LY7 chir_3 SAX OAE OAF NAQ both +LY7 chir_4 NAQ SAX CAP HNAQ both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -LY7 plan-1 CAG 0.020 -LY7 plan-1 CAH 0.020 -LY7 plan-1 CAI 0.020 -LY7 plan-1 CAJ 0.020 -LY7 plan-1 CAK 0.020 -LY7 plan-1 CAR 0.020 -LY7 plan-1 CAS 0.020 -LY7 plan-1 CAT 0.020 -LY7 plan-1 HAH 0.020 -LY7 plan-1 HAI 0.020 -LY7 plan-1 HAJ 0.020 -LY7 plan-1 HAK 0.020 -LY7 plan-2 CAL 0.020 -LY7 plan-2 CAM 0.020 -LY7 plan-2 CAN 0.020 -LY7 plan-2 CAO 0.020 -LY7 plan-2 CAS 0.020 -LY7 plan-2 CAT 0.020 -LY7 plan-2 CAU 0.020 -LY7 plan-2 CAW 0.020 -LY7 plan-2 HAL 0.020 -LY7 plan-2 HAM 0.020 -LY7 plan-2 HAN 0.020 -LY7 plan-2 HAO 0.020 +LY7 plan-1 CAG 0.020 +LY7 plan-1 CAH 0.020 +LY7 plan-1 CAI 0.020 +LY7 plan-1 CAJ 0.020 +LY7 plan-1 CAK 0.020 +LY7 plan-1 CAR 0.020 +LY7 plan-1 CAS 0.020 +LY7 plan-1 CAT 0.020 +LY7 plan-1 HAH 0.020 +LY7 plan-1 HAI 0.020 +LY7 plan-1 HAJ 0.020 +LY7 plan-1 HAK 0.020 +LY7 plan-2 CAL 0.020 +LY7 plan-2 CAM 0.020 +LY7 plan-2 CAN 0.020 +LY7 plan-2 CAO 0.020 +LY7 plan-2 CAS 0.020 +LY7 plan-2 CAT 0.020 +LY7 plan-2 CAU 0.020 +LY7 plan-2 CAW 0.020 +LY7 plan-2 HAL 0.020 +LY7 plan-2 HAM 0.020 +LY7 plan-2 HAN 0.020 +LY7 plan-2 HAO 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LY7 ring-1 CAH YES +LY7 ring-1 CAI YES +LY7 ring-1 CAJ YES +LY7 ring-1 CAK YES +LY7 ring-1 CAR YES +LY7 ring-1 CAS YES +LY7 ring-2 CAL YES +LY7 ring-2 CAM YES +LY7 ring-2 CAN YES +LY7 ring-2 CAO YES +LY7 ring-2 CAT YES +LY7 ring-2 CAU YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -LY7 SMILES_CANONICAL CACTVS 3.352 CC(C)[S](=O)(=O)NC[C@@H](C)c1ccc(cc1)c2ccc(cc2)C#N -LY7 SMILES CACTVS 3.352 CC(C)[S](=O)(=O)NC[CH](C)c1ccc(cc1)c2ccc(cc2)C#N -LY7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 C[C@H](CNS(=O)(=O)C(C)C)c1ccc(cc1)c2ccc(cc2)C#N -LY7 SMILES "OpenEye OEToolkits" 1.7.0 CC(C)S(=O)(=O)NCC(C)c1ccc(cc1)c2ccc(cc2)C#N -LY7 InChI InChI 1.03 InChI=1S/C19H22N2O2S/c1-14(2)24(22,23)21-13-15(3)17-8-10-19(11-9-17)18-6-4-16(12-20)5-7-18/h4-11,14-15,21H,13H2,1-3H3/t15-/m1/s1 -LY7 InChIKey InChI 1.03 HOQAVGZLYRYHSO-OAHLLOKOSA-N +LY7 SMILES_CANONICAL CACTVS 3.352 "CC(C)[S](=O)(=O)NC[C@@H](C)c1ccc(cc1)c2ccc(cc2)C#N" +LY7 SMILES CACTVS 3.352 "CC(C)[S](=O)(=O)NC[CH](C)c1ccc(cc1)c2ccc(cc2)C#N" +LY7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H](CNS(=O)(=O)C(C)C)c1ccc(cc1)c2ccc(cc2)C#N" +LY7 SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)S(=O)(=O)NCC(C)c1ccc(cc1)c2ccc(cc2)C#N" +LY7 InChI InChI 1.03 "InChI=1S/C19H22N2O2S/c1-14(2)24(22,23)21-13-15(3)17-8-10-19(11-9-17)18-6-4-16(12-20)5-7-18/h4-11,14-15,21H,13H2,1-3H3/t15-/m1/s1" +LY7 InChIKey InChI 1.03 HOQAVGZLYRYHSO-OAHLLOKOSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -LY7 acedrg 243 "dictionary generator" -LY7 acedrg_database 11 "data source" -LY7 rdkit 2017.03.2 "Chemoinformatics tool" -LY7 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LY7 acedrg 326 "dictionary generator" +LY7 acedrg_database 12 "data source" +LY7 rdkit 2023.03.3 "Chemoinformatics tool" +LY7 servalcat 0.4.120 'optimization tool' diff --git a/l/LZB.cif b/l/LZB.cif index e1c31f987..6ac2d0832 100644 --- a/l/LZB.cif +++ b/l/LZB.cif @@ -7,82 +7,114 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -LZB LZB 5-chloro-7-[(1-methylethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile NON-POLYMER 26 16 . +LZB LZB "5-chloro-7-[(1-methylethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile" NON-POLYMER 26 16 . data_comp_LZB loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LZB C1 C CH3 0 31.642 7.850 66.489 -LZB C2 C CH1 0 30.714 8.074 65.315 -LZB C3 C CH3 0 31.468 8.111 64.005 -LZB N4 N NH1 0 29.683 7.026 65.273 -LZB C5 C CR6 0 28.594 6.985 64.405 -LZB C6 C CR16 0 28.069 8.103 63.750 -LZB C7 C CR6 0 26.954 7.958 62.885 -LZB CL8 CL CL 0 26.278 9.329 62.055 -LZB N9 N NRD6 0 26.369 6.773 62.663 -LZB C10 C CR56 0 26.879 5.694 63.299 -LZB C11 C CR5 0 26.528 4.357 63.297 -LZB C12 C CSP 0 25.460 3.792 62.556 -LZB N13 N NSP 0 24.611 3.321 61.937 -LZB C14 C CR15 0 27.405 3.704 64.138 -LZB N15 N NRD5 0 28.278 4.557 64.660 -LZB N16 N NR5 0 27.962 5.787 64.149 -LZB H1C1 H H 0 31.119 7.702 67.296 -LZB H1C2 H H 0 32.208 8.633 66.611 -LZB H1C3 H H 0 32.201 7.072 66.319 -LZB H2 H H 0 30.262 8.937 65.439 -LZB H3C1 H H 0 31.700 7.205 63.737 -LZB H3C2 H H 0 32.281 8.635 64.111 -LZB H3C3 H H 0 30.910 8.517 63.319 -LZB H4 H H 0 29.763 6.369 65.843 -LZB H6 H H 0 28.457 8.951 63.885 -LZB H14 H H 0 27.403 2.780 64.330 +LZB C1 C1 C CH3 0 31.338 7.762 66.655 +LZB C2 C2 C CH1 0 30.737 8.071 65.295 +LZB C3 C3 C CH3 0 31.785 8.268 64.216 +LZB N4 N4 N NH1 0 29.819 6.997 64.882 +LZB C5 C5 C CR6 0 28.654 7.015 64.162 +LZB C6 C6 C CR16 0 28.028 8.129 63.582 +LZB C7 C7 C CR6 0 26.813 7.943 62.851 +LZB CL8 CL8 CL CL 0 26.016 9.283 62.118 +LZB N9 N9 N N20 0 26.250 6.769 62.699 +LZB C10 C10 C CR56 0 26.858 5.693 63.273 +LZB C11 C11 C CR5 0 26.486 4.344 63.280 +LZB C12 C12 C CSP 0 25.333 3.796 62.655 +LZB N13 N13 N NSP 0 24.406 3.356 62.151 +LZB C14 C14 C CR15 0 27.433 3.675 63.993 +LZB N15 N15 N N20 0 28.369 4.529 64.427 +LZB N16 N16 N NH0 0 28.025 5.792 63.986 +LZB H1C1 H1C1 H H 0 31.861 6.943 66.605 +LZB H1C2 H1C2 H H 0 30.624 7.648 67.304 +LZB H1C3 H1C3 H H 0 31.912 8.496 66.935 +LZB H2 H2 H H 0 30.220 8.903 65.374 +LZB H3C1 H3C1 H H 0 31.344 8.463 63.372 +LZB H3C2 H3C2 H H 0 32.315 7.457 64.121 +LZB H3C3 H3C3 H H 0 32.366 9.010 64.455 +LZB H4 H4 H H 0 30.082 6.195 65.120 +LZB H6 H6 H H 0 28.398 8.991 63.670 +LZB H14 H14 H H 0 27.433 2.744 64.159 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LZB C1 C(CCHN)(H)3 +LZB C2 C(NC[6]H)(CH3)2(H) +LZB C3 C(CCHN)(H)3 +LZB N4 N(C[6]N[5a,6]C[6])(CCCH)(H) +LZB C5 C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(NCH){1|Cl<1>,1|N<2>,2|C<3>} +LZB C6 C[6](C[6]N[5a,6]N)(C[6]N[6]Cl)(H){1|C<3>,1|N<2>} +LZB C7 C[6](N[6]C[5a,6])(C[6]C[6]H)(Cl){1|C<3>,2|N<3>} +LZB CL8 Cl(C[6]C[6]N[6]) +LZB N9 N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]Cl){1|C<2>,1|H<1>,1|N<2>,2|C<3>} +LZB C10 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]){1|Cl<1>,1|C<3>,1|H<1>,1|N<3>} +LZB C11 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)(CN){2|C<3>} +LZB C12 C(C[5a]C[5a,6]C[5a])(N) +LZB N13 N(CC[5a]) +LZB C14 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(H){1|C<3>,1|N<2>} +LZB N15 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|C<3>,1|N<2>,1|N<3>} +LZB N16 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]N){1|C<2>,1|C<3>,2|H<1>} +LZB H1C1 H(CCHH) +LZB H1C2 H(CCHH) +LZB H1C3 H(CCHH) +LZB H2 H(CCCN) +LZB H3C1 H(CCHH) +LZB H3C2 H(CCHH) +LZB H3C3 H(CCHH) +LZB H4 H(NC[6]C) +LZB H6 H(C[6]C[6]2) +LZB H14 H(C[5a]C[5a]N[5a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LZB C1 C2 SINGLE n 1.512 0.0108 1.512 0.0108 -LZB C2 C3 SINGLE n 1.512 0.0108 1.512 0.0108 -LZB C2 N4 SINGLE n 1.468 0.0100 1.468 0.0100 -LZB N4 C5 SINGLE n 1.385 0.0200 1.385 0.0200 -LZB C5 C6 DOUBLE y 1.382 0.0200 1.382 0.0200 -LZB C5 N16 SINGLE y 1.371 0.0141 1.371 0.0141 -LZB C6 C7 SINGLE y 1.405 0.0200 1.405 0.0200 -LZB C7 CL8 SINGLE n 1.739 0.0123 1.739 0.0123 -LZB C7 N9 DOUBLE y 1.324 0.0200 1.324 0.0200 -LZB N9 C10 SINGLE y 1.348 0.0107 1.348 0.0107 -LZB C10 C11 DOUBLE y 1.399 0.0200 1.399 0.0200 -LZB C10 N16 SINGLE y 1.382 0.0162 1.382 0.0162 -LZB C11 C12 SINGLE n 1.417 0.0100 1.417 0.0100 -LZB C11 C14 SINGLE y 1.371 0.0200 1.371 0.0200 -LZB C12 N13 TRIPLE n 1.149 0.0200 1.149 0.0200 -LZB C14 N15 DOUBLE y 1.322 0.0100 1.322 0.0100 -LZB N15 N16 SINGLE y 1.368 0.0100 1.368 0.0100 -LZB C1 H1C1 SINGLE n 1.089 0.0100 0.973 0.0146 -LZB C1 H1C2 SINGLE n 1.089 0.0100 0.973 0.0146 -LZB C1 H1C3 SINGLE n 1.089 0.0100 0.973 0.0146 -LZB C2 H2 SINGLE n 1.089 0.0100 0.982 0.0100 -LZB C3 H3C1 SINGLE n 1.089 0.0100 0.973 0.0146 -LZB C3 H3C2 SINGLE n 1.089 0.0100 0.973 0.0146 -LZB C3 H3C3 SINGLE n 1.089 0.0100 0.973 0.0146 -LZB N4 H4 SINGLE n 1.016 0.0100 0.873 0.0200 -LZB C6 H6 SINGLE n 1.082 0.0130 0.943 0.0196 -LZB C14 H14 SINGLE n 1.082 0.0130 0.943 0.0179 +LZB C1 C2 SINGLE n 1.512 0.0107 1.512 0.0107 +LZB C2 C3 SINGLE n 1.512 0.0107 1.512 0.0107 +LZB C2 N4 SINGLE n 1.465 0.0100 1.465 0.0100 +LZB N4 C5 SINGLE n 1.344 0.0191 1.344 0.0191 +LZB C5 C6 DOUBLE n 1.391 0.0157 1.391 0.0157 +LZB C5 N16 SINGLE n 1.382 0.0100 1.382 0.0100 +LZB C6 C7 SINGLE n 1.424 0.0200 1.424 0.0200 +LZB C7 CL8 SINGLE n 1.723 0.0150 1.723 0.0150 +LZB C7 N9 DOUBLE n 1.306 0.0100 1.306 0.0100 +LZB N9 C10 SINGLE n 1.358 0.0100 1.358 0.0100 +LZB C10 C11 DOUBLE y 1.403 0.0200 1.403 0.0200 +LZB C10 N16 SINGLE y 1.361 0.0194 1.361 0.0194 +LZB C11 C12 SINGLE n 1.421 0.0100 1.421 0.0100 +LZB C11 C14 SINGLE y 1.361 0.0187 1.361 0.0187 +LZB C12 N13 TRIPLE n 1.143 0.0100 1.143 0.0100 +LZB C14 N15 DOUBLE y 1.336 0.0200 1.336 0.0200 +LZB N15 N16 SINGLE y 1.380 0.0124 1.380 0.0124 +LZB C1 H1C1 SINGLE n 1.092 0.0100 0.972 0.0148 +LZB C1 H1C2 SINGLE n 1.092 0.0100 0.972 0.0148 +LZB C1 H1C3 SINGLE n 1.092 0.0100 0.972 0.0148 +LZB C2 H2 SINGLE n 1.092 0.0100 0.983 0.0163 +LZB C3 H3C1 SINGLE n 1.092 0.0100 0.972 0.0148 +LZB C3 H3C2 SINGLE n 1.092 0.0100 0.972 0.0148 +LZB C3 H3C3 SINGLE n 1.092 0.0100 0.972 0.0148 +LZB N4 H4 SINGLE n 1.013 0.0120 0.872 0.0200 +LZB C6 H6 SINGLE n 1.085 0.0150 0.942 0.0178 +LZB C14 H14 SINGLE n 1.085 0.0150 0.946 0.0200 loop_ _chem_comp_angle.comp_id @@ -91,51 +123,51 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LZB C2 C1 H1C1 109.585 1.50 -LZB C2 C1 H1C2 109.585 1.50 -LZB C2 C1 H1C3 109.585 1.50 -LZB H1C1 C1 H1C2 109.386 1.50 -LZB H1C1 C1 H1C3 109.386 1.50 -LZB H1C2 C1 H1C3 109.386 1.50 -LZB C1 C2 C3 111.689 1.50 -LZB C1 C2 N4 109.840 1.50 -LZB C1 C2 H2 108.432 1.50 -LZB C3 C2 N4 109.840 1.50 -LZB C3 C2 H2 108.432 1.50 -LZB N4 C2 H2 107.866 1.50 -LZB C2 C3 H3C1 109.585 1.50 -LZB C2 C3 H3C2 109.585 1.50 -LZB C2 C3 H3C3 109.585 1.50 -LZB H3C1 C3 H3C2 109.386 1.50 -LZB H3C1 C3 H3C3 109.386 1.50 -LZB H3C2 C3 H3C3 109.386 1.50 -LZB C2 N4 C5 125.431 1.50 -LZB C2 N4 H4 116.692 2.52 -LZB C5 N4 H4 117.877 2.27 -LZB N4 C5 C6 123.236 2.08 -LZB N4 C5 N16 120.296 1.99 -LZB C6 C5 N16 116.468 1.50 -LZB C5 C6 C7 120.398 1.50 -LZB C5 C6 H6 119.461 1.50 -LZB C7 C6 H6 120.141 1.50 -LZB C6 C7 CL8 121.077 1.50 -LZB C6 C7 N9 122.350 1.50 -LZB CL8 C7 N9 116.574 1.50 -LZB C7 N9 C10 117.070 1.50 -LZB N9 C10 C11 131.019 1.99 -LZB N9 C10 N16 121.502 1.50 -LZB C11 C10 N16 107.478 1.62 -LZB C10 C11 C12 125.111 1.50 -LZB C10 C11 C14 107.656 1.50 -LZB C12 C11 C14 127.233 1.90 -LZB C11 C12 N13 178.257 1.50 -LZB C11 C14 N15 109.255 1.50 -LZB C11 C14 H14 126.801 2.15 -LZB N15 C14 H14 123.944 1.50 -LZB C14 N15 N16 104.440 1.50 -LZB C5 N16 C10 122.212 1.50 -LZB C5 N16 N15 126.618 1.50 -LZB C10 N16 N15 111.170 1.50 +LZB C2 C1 H1C1 109.392 1.50 +LZB C2 C1 H1C2 109.392 1.50 +LZB C2 C1 H1C3 109.392 1.50 +LZB H1C1 C1 H1C2 109.365 1.60 +LZB H1C1 C1 H1C3 109.365 1.60 +LZB H1C2 C1 H1C3 109.365 1.60 +LZB C1 C2 C3 111.537 1.67 +LZB C1 C2 N4 109.767 1.55 +LZB C1 C2 H2 108.656 1.50 +LZB C3 C2 N4 109.767 1.55 +LZB C3 C2 H2 108.656 1.50 +LZB N4 C2 H2 108.542 1.50 +LZB C2 C3 H3C1 109.392 1.50 +LZB C2 C3 H3C2 109.392 1.50 +LZB C2 C3 H3C3 109.392 1.50 +LZB H3C1 C3 H3C2 109.365 1.60 +LZB H3C1 C3 H3C3 109.365 1.60 +LZB H3C2 C3 H3C3 109.365 1.60 +LZB C2 N4 C5 127.359 3.00 +LZB C2 N4 H4 115.229 3.00 +LZB C5 N4 H4 117.411 3.00 +LZB N4 C5 C6 122.777 3.00 +LZB N4 C5 N16 117.338 3.00 +LZB C6 C5 N16 119.885 3.00 +LZB C5 C6 C7 120.502 2.48 +LZB C5 C6 H6 120.121 1.50 +LZB C7 C6 H6 119.386 3.00 +LZB C6 C7 CL8 121.161 3.00 +LZB C6 C7 N9 121.666 3.00 +LZB CL8 C7 N9 117.172 2.84 +LZB C7 N9 C10 115.917 1.50 +LZB N9 C10 C11 131.141 3.00 +LZB N9 C10 N16 121.226 3.00 +LZB C11 C10 N16 107.633 1.50 +LZB C10 C11 C12 125.493 3.00 +LZB C10 C11 C14 107.494 3.00 +LZB C12 C11 C14 127.013 3.00 +LZB C11 C12 N13 180.000 3.00 +LZB C11 C14 N15 109.593 3.00 +LZB C11 C14 H14 125.526 3.00 +LZB N15 C14 H14 124.881 1.50 +LZB C14 N15 N16 106.359 3.00 +LZB C5 N16 C10 120.794 3.00 +LZB C5 N16 N15 130.285 3.00 +LZB C10 N16 N15 108.921 2.28 loop_ _chem_comp_tor.comp_id @@ -147,21 +179,20 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LZB sp3_sp3_2 H1C1 C1 C2 C3 -60.000 10.0 3 -LZB other_tor_1 N13 C12 C11 C10 90.000 10.0 1 -LZB const_sp2_sp2_7 C12 C11 C14 N15 180.000 5.0 2 -LZB const_sp2_sp2_9 C11 C14 N15 N16 0.000 5.0 2 -LZB const_12 C14 N15 N16 C5 180.000 10.0 2 -LZB sp3_sp3_10 C1 C2 C3 H3C1 180.000 10.0 3 -LZB sp2_sp3_2 C5 N4 C2 C1 120.000 10.0 6 -LZB sp2_sp2_1 C6 C5 N4 C2 180.000 5.0 2 -LZB const_31 N4 C5 N16 C10 180.000 10.0 2 -LZB const_15 N4 C5 C6 C7 180.000 10.0 2 -LZB const_18 C5 C6 C7 CL8 180.000 10.0 2 -LZB const_22 CL8 C7 N9 C10 180.000 10.0 2 -LZB const_24 C11 C10 N9 C7 180.000 10.0 2 -LZB const_sp2_sp2_4 N9 C10 C11 C12 0.000 5.0 2 -LZB const_25 N9 C10 N16 C5 0.000 10.0 2 +LZB sp3_sp3_1 H1C1 C1 C2 C3 -60.000 10.0 3 +LZB const_0 C12 C11 C14 N15 180.000 0.0 1 +LZB const_1 C11 C14 N15 N16 0.000 0.0 1 +LZB const_2 C14 N15 N16 C5 180.000 0.0 1 +LZB sp3_sp3_2 C1 C2 C3 H3C1 180.000 10.0 3 +LZB sp2_sp3_1 C5 N4 C2 C1 120.000 20.0 6 +LZB sp2_sp2_1 C6 C5 N4 C2 180.000 5.0 2 +LZB sp2_sp2_2 N4 C5 N16 C10 180.000 5.0 1 +LZB sp2_sp2_3 N4 C5 C6 C7 180.000 5.0 1 +LZB sp2_sp2_4 C5 C6 C7 CL8 180.000 5.0 1 +LZB sp2_sp2_5 CL8 C7 N9 C10 180.000 5.0 1 +LZB sp2_sp2_6 C11 C10 N9 C7 180.000 5.0 1 +LZB const_3 N9 C10 C11 C12 0.000 0.0 1 +LZB const_4 N9 C10 N16 C5 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -182,20 +213,44 @@ LZB plan-1 C10 0.020 LZB plan-1 C11 0.020 LZB plan-1 C12 0.020 LZB plan-1 C14 0.020 -LZB plan-1 C5 0.020 -LZB plan-1 C6 0.020 -LZB plan-1 C7 0.020 -LZB plan-1 CL8 0.020 +LZB plan-1 C5 0.020 LZB plan-1 H14 0.020 -LZB plan-1 H6 0.020 LZB plan-1 N15 0.020 LZB plan-1 N16 0.020 -LZB plan-1 N4 0.020 -LZB plan-1 N9 0.020 -LZB plan-2 C2 0.020 -LZB plan-2 C5 0.020 -LZB plan-2 H4 0.020 -LZB plan-2 N4 0.020 +LZB plan-1 N9 0.020 +LZB plan-2 C2 0.020 +LZB plan-2 C5 0.020 +LZB plan-2 H4 0.020 +LZB plan-2 N4 0.020 +LZB plan-3 C5 0.020 +LZB plan-3 C6 0.020 +LZB plan-3 N16 0.020 +LZB plan-3 N4 0.020 +LZB plan-4 C5 0.020 +LZB plan-4 C6 0.020 +LZB plan-4 C7 0.020 +LZB plan-4 H6 0.020 +LZB plan-5 C6 0.020 +LZB plan-5 C7 0.020 +LZB plan-5 CL8 0.020 +LZB plan-5 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LZB ring-1 C10 YES +LZB ring-1 C11 YES +LZB ring-1 C14 YES +LZB ring-1 N15 YES +LZB ring-1 N16 YES +LZB ring-2 C5 NO +LZB ring-2 C6 NO +LZB ring-2 C7 NO +LZB ring-2 N9 NO +LZB ring-2 C10 NO +LZB ring-2 N16 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -203,20 +258,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -LZB SMILES ACDLabs 10.04 N#Cc1cnn2c(cc(Cl)nc12)NC(C)C -LZB SMILES_CANONICAL CACTVS 3.341 CC(C)Nc1cc(Cl)nc2n1ncc2C#N -LZB SMILES CACTVS 3.341 CC(C)Nc1cc(Cl)nc2n1ncc2C#N -LZB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)Nc1cc(nc2n1ncc2C#N)Cl -LZB SMILES "OpenEye OEToolkits" 1.5.0 CC(C)Nc1cc(nc2n1ncc2C#N)Cl -LZB InChI InChI 1.03 InChI=1S/C10H10ClN5/c1-6(2)14-9-3-8(11)15-10-7(4-12)5-13-16(9)10/h3,5-6,14H,1-2H3 -LZB InChIKey InChI 1.03 HFTLYNKTSANXFA-UHFFFAOYSA-N +LZB SMILES ACDLabs 10.04 "N#Cc1cnn2c(cc(Cl)nc12)NC(C)C" +LZB SMILES_CANONICAL CACTVS 3.341 "CC(C)Nc1cc(Cl)nc2n1ncc2C#N" +LZB SMILES CACTVS 3.341 "CC(C)Nc1cc(Cl)nc2n1ncc2C#N" +LZB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)Nc1cc(nc2n1ncc2C#N)Cl" +LZB SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)Nc1cc(nc2n1ncc2C#N)Cl" +LZB InChI InChI 1.03 "InChI=1S/C10H10ClN5/c1-6(2)14-9-3-8(11)15-10-7(4-12)5-13-16(9)10/h3,5-6,14H,1-2H3" +LZB InChIKey InChI 1.03 HFTLYNKTSANXFA-UHFFFAOYSA-N loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -LZB acedrg 243 "dictionary generator" -LZB acedrg_database 11 "data source" -LZB rdkit 2017.03.2 "Chemoinformatics tool" -LZB refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LZB acedrg 326 "dictionary generator" +LZB acedrg_database 12 "data source" +LZB rdkit 2023.03.3 "Chemoinformatics tool" +LZB servalcat 0.4.120 'optimization tool' diff --git a/l/LZC.cif b/l/LZC.cif index 1efe17fc6..fa6f6523a 100644 --- a/l/LZC.cif +++ b/l/LZC.cif @@ -7,125 +7,175 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -LZC LZC 5-[(4-AMINOCYCLOHEXYL)AMINO]-7-(PROPAN-2-YLAMINO)PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE NON-POLYMER 47 23 . +LZC LZC "5-[(4-AMINOCYCLOHEXYL)AMINO]-7-(PROPAN-2-YLAMINO)PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE" NON-POLYMER 46 23 . data_comp_LZC loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LZC C1 C CH3 0 31.773 7.815 67.601 -LZC C2 C CH1 0 31.000 8.053 66.321 -LZC C3 C CH3 0 31.900 7.985 65.107 -LZC N4 N NH1 0 29.918 7.067 66.189 -LZC C5 C CR6 0 28.925 7.027 65.305 -LZC C6 C CR16 0 28.514 8.137 64.548 -LZC C7 C CR6 0 27.413 8.000 63.604 -LZC N8 N NH1 0 27.044 9.064 62.900 -LZC C9 C CH1 0 26.044 9.113 61.831 -LZC C10 C CH2 0 25.637 10.553 61.526 -LZC C11 C CH2 0 24.580 10.606 60.422 -LZC C12 C CH1 0 25.070 9.903 59.167 -LZC N13 N NT3 1 24.015 9.932 58.101 -LZC C14 C CH2 0 25.500 8.474 59.457 -LZC C15 C CH2 0 26.555 8.437 60.563 -LZC N16 N NRD6 0 26.754 6.825 63.425 -LZC C17 C CR56 0 27.197 5.796 64.183 -LZC C18 C CR5 0 26.733 4.492 64.222 -LZC C19 C CSP 0 25.669 3.946 63.456 -LZC N20 N NSP 0 24.822 3.518 62.808 -LZC C21 C CR15 0 27.528 3.846 65.165 -LZC N22 N NRD5 0 28.430 4.657 65.692 -LZC N23 N NT 0 28.222 5.859 65.083 -LZC H1C1 H H 0 31.151 7.744 68.346 -LZC H1C2 H H 0 32.381 8.558 67.755 -LZC H1C3 H H 0 32.282 6.990 67.523 -LZC H2 H H 0 30.600 8.950 66.362 -LZC H3C1 H H 0 32.080 7.054 64.888 -LZC H3C2 H H 0 32.739 8.441 65.297 -LZC H3C3 H H 0 31.461 8.416 64.353 -LZC H4 H H 0 29.938 6.427 66.767 -LZC H6 H H 0 28.943 8.968 64.644 -LZC H8 H H 0 27.449 9.810 63.109 -LZC H9 H H 0 25.227 8.621 62.142 -LZC H101 H H 0 25.282 10.968 62.342 -LZC H102 H H 0 26.430 11.060 61.246 -LZC H111 H H 0 24.373 11.539 60.212 -LZC H112 H H 0 23.758 10.176 60.735 -LZC H12 H H 0 25.852 10.394 58.827 -LZC H131 H H 0 23.739 9.098 57.906 -LZC H132 H H 0 24.351 10.307 57.356 -LZC H133 H H 0 23.306 10.414 58.373 -LZC H141 H H 0 25.864 8.071 58.642 -LZC H142 H H 0 24.720 7.949 59.732 -LZC H151 H H 0 26.788 7.504 60.762 -LZC H152 H H 0 27.368 8.895 60.257 -LZC H21 H H 0 27.445 2.939 65.407 +LZC C1 C1 C CH3 0 31.489 7.821 67.818 +LZC C2 C2 C CH1 0 31.017 8.053 66.394 +LZC C3 C3 C CH3 0 32.155 8.078 65.391 +LZC N4 N4 N NH1 0 30.048 7.019 65.995 +LZC C5 C5 C CR6 0 28.985 7.042 65.128 +LZC C6 C6 C CR16 0 28.554 8.125 64.365 +LZC C7 C7 C CR6 0 27.464 7.970 63.488 +LZC N8 N8 N NH1 0 27.113 9.012 62.731 +LZC C9 C9 C CH1 0 26.031 9.130 61.743 +LZC C10 C10 C CH2 0 25.606 10.590 61.519 +LZC C11 C11 C CH2 0 24.564 10.728 60.401 +LZC C12 C12 C CH1 0 25.016 10.063 59.102 +LZC N13 N13 N N32 0 23.970 10.133 58.046 +LZC C14 C14 C CH2 0 25.429 8.610 59.324 +LZC C15 C15 C CH2 0 26.482 8.474 60.429 +LZC N16 N16 N N20 0 26.798 6.813 63.406 +LZC C17 C17 C CR56 0 27.218 5.765 64.153 +LZC C18 C18 C CR5 0 26.726 4.458 64.244 +LZC C19 C19 C CSP 0 25.619 3.935 63.523 +LZC N20 N20 N NSP 0 24.729 3.514 62.942 +LZC C21 C21 C CR15 0 27.512 3.802 65.141 +LZC N22 N22 N N20 0 28.457 4.625 65.611 +LZC N23 N23 N NH0 0 28.284 5.853 65.002 +LZC H1C1 H1C1 H H 0 31.947 6.964 67.877 +LZC H1C2 H1C2 H H 0 30.722 7.816 68.414 +LZC H1C3 H1C3 H H 0 32.097 8.533 68.083 +LZC H2 H2 H H 0 30.564 8.925 66.363 +LZC H3C1 H3C1 H H 0 31.795 8.231 64.501 +LZC H3C2 H3C2 H H 0 32.625 7.226 65.406 +LZC H3C3 H3C3 H H 0 32.774 8.795 65.615 +LZC H4 H4 H H 0 30.194 6.236 66.362 +LZC H6 H6 H H 0 28.981 8.961 64.434 +LZC H8 H8 H H 0 27.606 9.729 62.817 +LZC H9 H9 H H 0 25.239 8.626 62.089 +LZC H101 H101 H H 0 26.397 11.125 61.296 +LZC H102 H102 H H 0 25.233 10.944 62.352 +LZC H111 H111 H H 0 24.398 11.683 60.230 +LZC H112 H112 H H 0 23.715 10.324 60.693 +LZC H12 H12 H H 0 25.810 10.563 58.757 +LZC H131 H131 H H 0 23.818 10.970 57.796 +LZC H132 H132 H H 0 23.197 9.771 58.299 +LZC H141 H141 H H 0 25.793 8.249 58.484 +LZC H142 H142 H H 0 24.634 8.079 59.559 +LZC H151 H151 H H 0 26.657 7.524 60.592 +LZC H152 H152 H H 0 27.321 8.885 60.135 +LZC H21 H21 H H 0 27.407 2.897 65.398 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LZC C1 C(CCHN)(H)3 +LZC C2 C(NC[6]H)(CH3)2(H) +LZC C3 C(CCHN)(H)3 +LZC N4 N(C[6]N[5a,6]C[6])(CCCH)(H) +LZC C5 C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(NCH){1|N<2>,1|N<3>,2|C<3>} +LZC C6 C[6](C[6]N[5a,6]N)(C[6]N[6]N)(H){1|C<3>,1|N<2>} +LZC C7 C[6](N[6]C[5a,6])(C[6]C[6]H)(NC[6]H){1|C<3>,2|N<3>} +LZC N8 N(C[6]C[6]N[6])(C[6]C[6]2H)(H) +LZC C9 C[6](C[6]C[6]HH)2(NC[6]H)(H){1|C<4>,4|H<1>} +LZC C10 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|N<3>,3|H<1>} +LZC C11 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|N<3>,3|H<1>} +LZC C12 C[6](C[6]C[6]HH)2(NHH)(H){1|C<4>,4|H<1>} +LZC N13 N(C[6]C[6]2H)(H)2 +LZC C14 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|N<3>,3|H<1>} +LZC C15 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|N<3>,3|H<1>} +LZC N16 N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]N){1|C<2>,1|H<1>,1|N<2>,2|C<3>} +LZC C17 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]){1|C<3>,1|H<1>,2|N<3>} +LZC C18 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)(CN){2|C<3>} +LZC C19 C(C[5a]C[5a,6]C[5a])(N) +LZC N20 N(CC[5a]) +LZC C21 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(H){1|C<3>,1|N<2>} +LZC N22 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|C<3>,1|N<2>,1|N<3>} +LZC N23 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]N){1|C<2>,1|C<3>,2|H<1>} +LZC H1C1 H(CCHH) +LZC H1C2 H(CCHH) +LZC H1C3 H(CCHH) +LZC H2 H(CCCN) +LZC H3C1 H(CCHH) +LZC H3C2 H(CCHH) +LZC H3C3 H(CCHH) +LZC H4 H(NC[6]C) +LZC H6 H(C[6]C[6]2) +LZC H8 H(NC[6]2) +LZC H9 H(C[6]C[6]2N) +LZC H101 H(C[6]C[6]2H) +LZC H102 H(C[6]C[6]2H) +LZC H111 H(C[6]C[6]2H) +LZC H112 H(C[6]C[6]2H) +LZC H12 H(C[6]C[6]2N) +LZC H131 H(NC[6]H) +LZC H132 H(NC[6]H) +LZC H141 H(C[6]C[6]2H) +LZC H142 H(C[6]C[6]2H) +LZC H151 H(C[6]C[6]2H) +LZC H152 H(C[6]C[6]2H) +LZC H21 H(C[5a]C[5a]N[5a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LZC C1 C2 SINGLE n 1.512 0.0119 1.512 0.0119 -LZC C2 C3 SINGLE n 1.512 0.0119 1.512 0.0119 -LZC C2 N4 SINGLE n 1.468 0.0100 1.468 0.0100 -LZC N4 C5 SINGLE n 1.327 0.0100 1.327 0.0100 -LZC C5 C6 DOUBLE y 1.398 0.0160 1.398 0.0160 -LZC C5 N23 SINGLE y 1.379 0.0122 1.379 0.0122 -LZC C6 C7 SINGLE y 1.430 0.0200 1.430 0.0200 -LZC C7 N8 SINGLE n 1.321 0.0112 1.321 0.0112 -LZC C7 N16 DOUBLE y 1.327 0.0200 1.327 0.0200 -LZC N8 C9 SINGLE n 1.461 0.0100 1.461 0.0100 -LZC C9 C10 SINGLE n 1.523 0.0133 1.523 0.0133 -LZC C9 C15 SINGLE n 1.523 0.0133 1.523 0.0133 -LZC C10 C11 SINGLE n 1.528 0.0100 1.528 0.0100 -LZC C11 C12 SINGLE n 1.517 0.0100 1.517 0.0100 -LZC C12 N13 SINGLE n 1.496 0.0100 1.496 0.0100 -LZC C12 C14 SINGLE n 1.517 0.0100 1.517 0.0100 -LZC C14 C15 SINGLE n 1.528 0.0100 1.528 0.0100 -LZC N16 C17 SINGLE y 1.345 0.0116 1.345 0.0116 -LZC C17 C18 DOUBLE y 1.399 0.0200 1.399 0.0200 -LZC C17 N23 SINGLE y 1.372 0.0113 1.372 0.0113 -LZC C18 C19 SINGLE n 1.420 0.0100 1.420 0.0100 -LZC C18 C21 SINGLE y 1.371 0.0200 1.371 0.0200 -LZC C19 N20 TRIPLE n 1.149 0.0200 1.149 0.0200 -LZC C21 N22 DOUBLE y 1.315 0.0104 1.315 0.0104 -LZC N22 N23 SINGLE y 1.366 0.0181 1.366 0.0181 -LZC C1 H1C1 SINGLE n 1.089 0.0100 0.973 0.0146 -LZC C1 H1C2 SINGLE n 1.089 0.0100 0.973 0.0146 -LZC C1 H1C3 SINGLE n 1.089 0.0100 0.973 0.0146 -LZC C2 H2 SINGLE n 1.089 0.0100 0.983 0.0154 -LZC C3 H3C1 SINGLE n 1.089 0.0100 0.973 0.0146 -LZC C3 H3C2 SINGLE n 1.089 0.0100 0.973 0.0146 -LZC C3 H3C3 SINGLE n 1.089 0.0100 0.973 0.0146 -LZC N4 H4 SINGLE n 1.016 0.0100 0.861 0.0200 -LZC C6 H6 SINGLE n 1.082 0.0130 0.941 0.0156 -LZC N8 H8 SINGLE n 1.016 0.0100 0.873 0.0200 -LZC C9 H9 SINGLE n 1.089 0.0100 1.003 0.0104 -LZC C10 H101 SINGLE n 1.089 0.0100 0.982 0.0131 -LZC C10 H102 SINGLE n 1.089 0.0100 0.982 0.0131 -LZC C11 H111 SINGLE n 1.089 0.0100 0.979 0.0145 -LZC C11 H112 SINGLE n 1.089 0.0100 0.979 0.0145 -LZC C12 H12 SINGLE n 1.089 0.0100 0.984 0.0155 -LZC N13 H131 SINGLE n 1.036 0.0160 0.899 0.0200 -LZC N13 H132 SINGLE n 1.036 0.0160 0.899 0.0200 -LZC N13 H133 SINGLE n 1.036 0.0160 0.899 0.0200 -LZC C14 H141 SINGLE n 1.089 0.0100 0.979 0.0145 -LZC C14 H142 SINGLE n 1.089 0.0100 0.979 0.0145 -LZC C15 H151 SINGLE n 1.089 0.0100 0.982 0.0131 -LZC C15 H152 SINGLE n 1.089 0.0100 0.982 0.0131 -LZC C21 H21 SINGLE n 1.082 0.0130 0.943 0.0179 +LZC C1 C2 SINGLE n 1.512 0.0107 1.512 0.0107 +LZC C2 C3 SINGLE n 1.512 0.0107 1.512 0.0107 +LZC C2 N4 SINGLE n 1.465 0.0100 1.465 0.0100 +LZC N4 C5 SINGLE n 1.344 0.0191 1.344 0.0191 +LZC C5 C6 DOUBLE n 1.378 0.0162 1.378 0.0162 +LZC C5 N23 SINGLE n 1.382 0.0100 1.382 0.0100 +LZC C6 C7 SINGLE n 1.384 0.0200 1.384 0.0200 +LZC C7 N8 SINGLE n 1.321 0.0120 1.321 0.0120 +LZC C7 N16 DOUBLE n 1.330 0.0100 1.330 0.0100 +LZC N8 C9 SINGLE n 1.463 0.0103 1.463 0.0103 +LZC C9 C10 SINGLE n 1.528 0.0100 1.528 0.0100 +LZC C9 C15 SINGLE n 1.528 0.0100 1.528 0.0100 +LZC C10 C11 SINGLE n 1.527 0.0100 1.527 0.0100 +LZC C11 C12 SINGLE n 1.519 0.0100 1.519 0.0100 +LZC C12 N13 SINGLE n 1.484 0.0124 1.484 0.0124 +LZC C12 C14 SINGLE n 1.519 0.0100 1.519 0.0100 +LZC C14 C15 SINGLE n 1.522 0.0126 1.522 0.0126 +LZC N16 C17 SINGLE n 1.350 0.0100 1.350 0.0100 +LZC C17 C18 DOUBLE y 1.403 0.0200 1.403 0.0200 +LZC C17 N23 SINGLE y 1.361 0.0194 1.361 0.0194 +LZC C18 C19 SINGLE n 1.421 0.0100 1.421 0.0100 +LZC C18 C21 SINGLE y 1.361 0.0187 1.361 0.0187 +LZC C19 N20 TRIPLE n 1.143 0.0100 1.143 0.0100 +LZC C21 N22 DOUBLE y 1.336 0.0200 1.336 0.0200 +LZC N22 N23 SINGLE y 1.380 0.0124 1.380 0.0124 +LZC C1 H1C1 SINGLE n 1.092 0.0100 0.972 0.0148 +LZC C1 H1C2 SINGLE n 1.092 0.0100 0.972 0.0148 +LZC C1 H1C3 SINGLE n 1.092 0.0100 0.972 0.0148 +LZC C2 H2 SINGLE n 1.092 0.0100 0.983 0.0163 +LZC C3 H3C1 SINGLE n 1.092 0.0100 0.972 0.0148 +LZC C3 H3C2 SINGLE n 1.092 0.0100 0.972 0.0148 +LZC C3 H3C3 SINGLE n 1.092 0.0100 0.972 0.0148 +LZC N4 H4 SINGLE n 1.013 0.0120 0.872 0.0200 +LZC C6 H6 SINGLE n 1.085 0.0150 0.942 0.0196 +LZC N8 H8 SINGLE n 1.013 0.0120 0.870 0.0200 +LZC C9 H9 SINGLE n 1.092 0.0100 1.000 0.0100 +LZC C10 H101 SINGLE n 1.092 0.0100 0.979 0.0164 +LZC C10 H102 SINGLE n 1.092 0.0100 0.979 0.0164 +LZC C11 H111 SINGLE n 1.092 0.0100 0.984 0.0109 +LZC C11 H112 SINGLE n 1.092 0.0100 0.984 0.0109 +LZC C12 H12 SINGLE n 1.092 0.0100 0.999 0.0100 +LZC N13 H131 SINGLE n 1.018 0.0520 0.886 0.0200 +LZC N13 H132 SINGLE n 1.018 0.0520 0.886 0.0200 +LZC C14 H141 SINGLE n 1.092 0.0100 0.984 0.0109 +LZC C14 H142 SINGLE n 1.092 0.0100 0.984 0.0109 +LZC C15 H151 SINGLE n 1.092 0.0100 0.979 0.0164 +LZC C15 H152 SINGLE n 1.092 0.0100 0.979 0.0164 +LZC C21 H21 SINGLE n 1.085 0.0150 0.946 0.0200 loop_ _chem_comp_angle.comp_id @@ -134,96 +184,93 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LZC C2 C1 H1C1 109.408 1.50 -LZC C2 C1 H1C2 109.408 1.50 -LZC C2 C1 H1C3 109.408 1.50 -LZC H1C1 C1 H1C2 109.386 1.50 -LZC H1C1 C1 H1C3 109.386 1.50 -LZC H1C2 C1 H1C3 109.386 1.50 -LZC C1 C2 C3 111.666 1.50 -LZC C1 C2 N4 109.699 1.50 -LZC C1 C2 H2 108.656 1.50 -LZC C3 C2 N4 109.699 1.50 -LZC C3 C2 H2 108.656 1.50 -LZC N4 C2 H2 108.521 1.50 -LZC C2 C3 H3C1 109.408 1.50 -LZC C2 C3 H3C2 109.408 1.50 -LZC C2 C3 H3C3 109.408 1.50 -LZC H3C1 C3 H3C2 109.386 1.50 -LZC H3C1 C3 H3C3 109.386 1.50 -LZC H3C2 C3 H3C3 109.386 1.50 -LZC C2 N4 C5 127.544 2.94 -LZC C2 N4 H4 115.104 3.00 -LZC C5 N4 H4 117.353 2.72 -LZC N4 C5 C6 120.746 3.00 -LZC N4 C5 N23 119.627 3.00 -LZC C6 C5 N23 119.627 3.00 -LZC C5 C6 C7 119.734 1.50 -LZC C5 C6 H6 120.640 1.50 -LZC C7 C6 H6 119.626 2.56 -LZC C6 C7 N8 119.544 2.97 -LZC C6 C7 N16 121.296 1.66 -LZC N8 C7 N16 119.160 1.50 -LZC C7 N8 C9 124.900 3.00 -LZC C7 N8 H8 116.354 2.30 -LZC C9 N8 H8 118.746 1.72 -LZC N8 C9 C10 111.103 1.87 -LZC N8 C9 C15 111.103 1.87 -LZC N8 C9 H9 108.185 1.50 -LZC C10 C9 C15 110.176 1.50 -LZC C10 C9 H9 108.329 1.50 -LZC C15 C9 H9 108.329 1.50 -LZC C9 C10 C11 111.008 1.50 -LZC C9 C10 H101 109.229 1.50 -LZC C9 C10 H102 109.229 1.50 -LZC C11 C10 H101 109.563 1.50 -LZC C11 C10 H102 109.563 1.50 -LZC H101 C10 H102 108.076 1.50 -LZC C10 C11 C12 110.745 1.50 -LZC C10 C11 H111 109.563 1.50 -LZC C10 C11 H112 109.563 1.50 -LZC C12 C11 H111 109.471 1.50 -LZC C12 C11 H112 109.471 1.50 -LZC H111 C11 H112 108.076 1.50 -LZC C11 C12 N13 110.023 1.50 -LZC C11 C12 C14 111.727 1.50 -LZC C11 C12 H12 108.429 1.50 -LZC N13 C12 C14 110.023 1.50 -LZC N13 C12 H12 108.055 1.50 -LZC C14 C12 H12 108.429 1.50 -LZC C12 N13 H131 109.739 1.87 -LZC C12 N13 H132 109.739 1.87 -LZC C12 N13 H133 109.739 1.87 -LZC H131 N13 H132 109.122 2.58 -LZC H131 N13 H133 109.122 2.58 -LZC H132 N13 H133 109.122 2.58 -LZC C12 C14 C15 110.745 1.50 -LZC C12 C14 H141 109.471 1.50 -LZC C12 C14 H142 109.471 1.50 -LZC C15 C14 H141 109.563 1.50 -LZC C15 C14 H142 109.563 1.50 -LZC H141 C14 H142 108.076 1.50 -LZC C9 C15 C14 111.008 1.50 -LZC C9 C15 H151 109.229 1.50 -LZC C9 C15 H152 109.229 1.50 -LZC C14 C15 H151 109.563 1.50 -LZC C14 C15 H152 109.563 1.50 -LZC H151 C15 H152 108.076 1.50 -LZC C7 N16 C17 112.368 1.50 -LZC N16 C17 C18 127.237 1.50 -LZC N16 C17 N23 123.587 1.50 -LZC C18 C17 N23 109.176 1.50 -LZC C17 C18 C19 126.382 2.25 -LZC C17 C18 C21 105.990 1.50 -LZC C19 C18 C21 127.628 1.90 -LZC C18 C19 N20 178.257 1.50 -LZC C18 C21 N22 110.501 1.50 -LZC C18 C21 H21 125.756 2.15 -LZC N22 C21 H21 123.743 1.55 -LZC C21 N22 N23 104.585 1.50 -LZC C5 N23 C17 109.471 3.00 -LZC C5 N23 N22 109.471 3.00 -LZC C17 N23 N22 111.210 1.50 +LZC C2 C1 H1C1 109.392 1.50 +LZC C2 C1 H1C2 109.392 1.50 +LZC C2 C1 H1C3 109.392 1.50 +LZC H1C1 C1 H1C2 109.365 1.60 +LZC H1C1 C1 H1C3 109.365 1.60 +LZC H1C2 C1 H1C3 109.365 1.60 +LZC C1 C2 C3 111.537 1.67 +LZC C1 C2 N4 109.767 1.55 +LZC C1 C2 H2 108.656 1.50 +LZC C3 C2 N4 109.767 1.55 +LZC C3 C2 H2 108.656 1.50 +LZC N4 C2 H2 108.542 1.50 +LZC C2 C3 H3C1 109.392 1.50 +LZC C2 C3 H3C2 109.392 1.50 +LZC C2 C3 H3C3 109.392 1.50 +LZC H3C1 C3 H3C2 109.365 1.60 +LZC H3C1 C3 H3C3 109.365 1.60 +LZC H3C2 C3 H3C3 109.365 1.60 +LZC C2 N4 C5 127.359 3.00 +LZC C2 N4 H4 115.229 3.00 +LZC C5 N4 H4 117.411 3.00 +LZC N4 C5 C6 122.780 3.00 +LZC N4 C5 N23 117.342 3.00 +LZC C6 C5 N23 119.878 3.00 +LZC C5 C6 C7 119.907 2.73 +LZC C5 C6 H6 120.555 1.50 +LZC C7 C6 H6 119.539 3.00 +LZC C6 C7 N8 118.143 3.00 +LZC C6 C7 N16 121.883 1.50 +LZC N8 C7 N16 119.974 3.00 +LZC C7 N8 C9 125.555 3.00 +LZC C7 N8 H8 116.876 3.00 +LZC C9 N8 H8 117.569 3.00 +LZC N8 C9 C10 110.022 3.00 +LZC N8 C9 C15 110.022 3.00 +LZC N8 C9 H9 108.335 1.50 +LZC C10 C9 C15 110.569 1.50 +LZC C10 C9 H9 108.429 1.50 +LZC C15 C9 H9 108.429 1.50 +LZC C9 C10 C11 110.757 1.50 +LZC C9 C10 H101 109.332 1.50 +LZC C9 C10 H102 109.332 1.50 +LZC C11 C10 H101 109.551 1.50 +LZC C11 C10 H102 109.551 1.50 +LZC H101 C10 H102 108.064 1.50 +LZC C10 C11 C12 110.281 1.66 +LZC C10 C11 H111 109.551 1.50 +LZC C10 C11 H112 109.551 1.50 +LZC C12 C11 H111 109.299 1.50 +LZC C12 C11 H112 109.299 1.50 +LZC H111 C11 H112 108.064 1.50 +LZC C11 C12 N13 111.109 3.00 +LZC C11 C12 C14 110.746 1.50 +LZC C11 C12 H12 108.625 1.50 +LZC N13 C12 C14 111.109 3.00 +LZC N13 C12 H12 108.015 1.76 +LZC C14 C12 H12 108.625 1.50 +LZC C12 N13 H131 110.199 3.00 +LZC C12 N13 H132 110.199 3.00 +LZC H131 N13 H132 108.175 3.00 +LZC C12 C14 C15 110.281 1.66 +LZC C12 C14 H141 109.299 1.50 +LZC C12 C14 H142 109.299 1.50 +LZC C15 C14 H141 109.551 1.50 +LZC C15 C14 H142 109.551 1.50 +LZC H141 C14 H142 108.064 1.50 +LZC C9 C15 C14 110.757 1.50 +LZC C9 C15 H151 109.332 1.50 +LZC C9 C15 H152 109.332 1.50 +LZC C14 C15 H151 109.551 1.50 +LZC C14 C15 H152 109.551 1.50 +LZC H151 C15 H152 108.064 1.50 +LZC C7 N16 C17 116.327 1.50 +LZC N16 C17 C18 131.148 3.00 +LZC N16 C17 N23 121.219 3.00 +LZC C18 C17 N23 107.633 1.50 +LZC C17 C18 C19 125.493 3.00 +LZC C17 C18 C21 107.494 3.00 +LZC C19 C18 C21 127.013 3.00 +LZC C18 C19 N20 180.000 3.00 +LZC C18 C21 N22 109.593 3.00 +LZC C18 C21 H21 125.526 3.00 +LZC N22 C21 H21 124.881 1.50 +LZC C21 N22 N23 106.359 3.00 +LZC C5 N23 C17 120.787 3.00 +LZC C5 N23 N22 130.292 3.00 +LZC C17 N23 N22 108.921 2.28 loop_ _chem_comp_tor.comp_id @@ -235,30 +282,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LZC sp3_sp3_47 H1C1 C1 C2 C3 -60.000 10.0 3 -LZC sp3_sp3_21 C10 C11 C12 N13 -60.000 10.0 3 -LZC sp3_sp3_76 C11 C12 N13 H131 60.000 10.0 3 -LZC sp3_sp3_31 N13 C12 C14 C15 180.000 10.0 3 -LZC sp3_sp3_37 C12 C14 C15 C9 60.000 10.0 3 -LZC sp2_sp2_12 C18 C17 N16 C7 180.000 5.0 2 -LZC const_sp2_sp2_4 N16 C17 C18 C19 0.000 5.0 2 -LZC const_13 N16 C17 N23 C5 0.000 10.0 2 -LZC other_tor_1 N20 C19 C18 C17 90.000 10.0 1 -LZC const_sp2_sp2_7 C19 C18 C21 N22 180.000 5.0 2 -LZC sp3_sp3_55 C1 C2 C3 H3C1 180.000 10.0 3 -LZC sp2_sp3_2 C5 N4 C2 C1 120.000 10.0 6 -LZC const_sp2_sp2_9 C18 C21 N22 N23 0.000 5.0 2 -LZC const_12 C21 N22 N23 C5 180.000 10.0 2 -LZC sp2_sp2_13 C6 C5 N4 C2 180.000 5.0 2 -LZC sp2_sp2_19 N4 C5 N23 C17 180.000 5.0 2 -LZC sp2_sp2_3 N4 C5 C6 C7 180.000 5.0 2 -LZC sp2_sp2_6 C5 C6 C7 N8 180.000 5.0 2 -LZC sp2_sp2_10 N8 C7 N16 C17 180.000 5.0 2 -LZC sp2_sp2_21 C6 C7 N8 C9 180.000 5.0 2 -LZC sp2_sp3_8 C7 N8 C9 C10 120.000 10.0 6 -LZC sp3_sp3_65 C14 C15 C9 N8 -60.000 10.0 3 -LZC sp3_sp3_3 C11 C10 C9 N8 -60.000 10.0 3 -LZC sp3_sp3_10 C9 C10 C11 C12 -60.000 10.0 3 +LZC sp3_sp3_1 H1C1 C1 C2 C3 -60.000 10.0 3 +LZC sp3_sp3_2 C10 C11 C12 N13 -60.000 10.0 3 +LZC sp3_sp3_3 C11 C12 N13 H131 60.000 10.0 3 +LZC sp3_sp3_4 N13 C12 C14 C15 180.000 10.0 3 +LZC sp3_sp3_5 C12 C14 C15 C9 60.000 10.0 3 +LZC sp2_sp2_1 C18 C17 N16 C7 180.000 5.0 1 +LZC const_0 N16 C17 C18 C19 0.000 0.0 1 +LZC const_1 N16 C17 N23 C5 0.000 0.0 1 +LZC const_2 C19 C18 C21 N22 180.000 0.0 1 +LZC sp3_sp3_6 C1 C2 C3 H3C1 180.000 10.0 3 +LZC sp2_sp3_1 C5 N4 C2 C1 120.000 20.0 6 +LZC const_3 C18 C21 N22 N23 0.000 0.0 1 +LZC const_4 C21 N22 N23 C5 180.000 0.0 1 +LZC sp2_sp2_2 C6 C5 N4 C2 180.000 5.0 2 +LZC sp2_sp2_3 N4 C5 N23 C17 180.000 5.0 1 +LZC sp2_sp2_4 N4 C5 C6 C7 180.000 5.0 1 +LZC sp2_sp2_5 C5 C6 C7 N8 180.000 5.0 1 +LZC sp2_sp2_6 N8 C7 N16 C17 180.000 5.0 1 +LZC sp2_sp2_7 C6 C7 N8 C9 180.000 5.0 2 +LZC sp2_sp3_2 C7 N8 C9 C10 120.000 20.0 6 +LZC sp3_sp3_7 C14 C15 C9 N8 -60.000 10.0 3 +LZC sp3_sp3_8 C11 C10 C9 N8 -60.000 10.0 3 +LZC sp3_sp3_9 C9 C10 C11 C12 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -268,8 +314,8 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -LZC chir_1 C2 N4 C1 C3 both -LZC chir_2 C9 N8 C10 C15 both +LZC chir_1 C2 N4 C1 C3 both +LZC chir_2 C9 N8 C10 C15 both LZC chir_3 C12 N13 C11 C14 both loop_ @@ -281,24 +327,54 @@ LZC plan-1 C17 0.020 LZC plan-1 C18 0.020 LZC plan-1 C19 0.020 LZC plan-1 C21 0.020 -LZC plan-1 C5 0.020 -LZC plan-1 C6 0.020 -LZC plan-1 C7 0.020 +LZC plan-1 C5 0.020 LZC plan-1 H21 0.020 -LZC plan-1 H6 0.020 LZC plan-1 N16 0.020 LZC plan-1 N22 0.020 LZC plan-1 N23 0.020 -LZC plan-1 N4 0.020 -LZC plan-1 N8 0.020 -LZC plan-2 C2 0.020 -LZC plan-2 C5 0.020 -LZC plan-2 H4 0.020 -LZC plan-2 N4 0.020 -LZC plan-3 C7 0.020 -LZC plan-3 C9 0.020 -LZC plan-3 H8 0.020 -LZC plan-3 N8 0.020 +LZC plan-2 C2 0.020 +LZC plan-2 C5 0.020 +LZC plan-2 H4 0.020 +LZC plan-2 N4 0.020 +LZC plan-3 C5 0.020 +LZC plan-3 C6 0.020 +LZC plan-3 N23 0.020 +LZC plan-3 N4 0.020 +LZC plan-4 C5 0.020 +LZC plan-4 C6 0.020 +LZC plan-4 C7 0.020 +LZC plan-4 H6 0.020 +LZC plan-5 C6 0.020 +LZC plan-5 C7 0.020 +LZC plan-5 N16 0.020 +LZC plan-5 N8 0.020 +LZC plan-6 C7 0.020 +LZC plan-6 C9 0.020 +LZC plan-6 H8 0.020 +LZC plan-6 N8 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LZC ring-1 C9 NO +LZC ring-1 C10 NO +LZC ring-1 C11 NO +LZC ring-1 C12 NO +LZC ring-1 C14 NO +LZC ring-1 C15 NO +LZC ring-2 C5 NO +LZC ring-2 C6 NO +LZC ring-2 C7 NO +LZC ring-2 N16 NO +LZC ring-2 C17 NO +LZC ring-2 N23 NO +LZC ring-3 C17 YES +LZC ring-3 C18 YES +LZC ring-3 C21 YES +LZC ring-3 N22 YES +LZC ring-3 N23 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -306,20 +382,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -LZC SMILES ACDLabs 10.04 N#Cc1cnn2c(cc(nc12)NC3CCC(N)CC3)NC(C)C -LZC SMILES_CANONICAL CACTVS 3.341 CC(C)Nc1cc(N[C@H]2CC[C@H](N)CC2)nc3n1ncc3C#N -LZC SMILES CACTVS 3.341 CC(C)Nc1cc(N[CH]2CC[CH](N)CC2)nc3n1ncc3C#N -LZC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)Nc1cc(nc2n1ncc2C#N)NC3CCC(CC3)N -LZC SMILES "OpenEye OEToolkits" 1.5.0 CC(C)Nc1cc(nc2n1ncc2C#N)NC3CCC(CC3)N -LZC InChI InChI 1.03 InChI=1S/C16H23N7/c1-10(2)20-15-7-14(21-13-5-3-12(18)4-6-13)22-16-11(8-17)9-19-23(15)16/h7,9-10,12-13,20H,3-6,18H2,1-2H3,(H,21,22)/t12-,13- -LZC InChIKey InChI 1.03 FOESVLPZMGVWBM-JOCQHMNTSA-N +LZC SMILES ACDLabs 10.04 "N#Cc1cnn2c(cc(nc12)NC3CCC(N)CC3)NC(C)C" +LZC SMILES_CANONICAL CACTVS 3.341 "CC(C)Nc1cc(N[C@H]2CC[C@H](N)CC2)nc3n1ncc3C#N" +LZC SMILES CACTVS 3.341 "CC(C)Nc1cc(N[CH]2CC[CH](N)CC2)nc3n1ncc3C#N" +LZC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)Nc1cc(nc2n1ncc2C#N)NC3CCC(CC3)N" +LZC SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)Nc1cc(nc2n1ncc2C#N)NC3CCC(CC3)N" +LZC InChI InChI 1.03 "InChI=1S/C16H23N7/c1-10(2)20-15-7-14(21-13-5-3-12(18)4-6-13)22-16-11(8-17)9-19-23(15)16/h7,9-10,12-13,20H,3-6,18H2,1-2H3,(H,21,22)/t12-,13-" +LZC InChIKey InChI 1.03 FOESVLPZMGVWBM-JOCQHMNTSA-N loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -LZC acedrg 243 "dictionary generator" -LZC acedrg_database 11 "data source" -LZC rdkit 2017.03.2 "Chemoinformatics tool" -LZC refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LZC acedrg 326 "dictionary generator" +LZC acedrg_database 12 "data source" +LZC rdkit 2023.03.3 "Chemoinformatics tool" +LZC servalcat 0.4.120 'optimization tool' diff --git a/l/LZM.cif b/l/LZM.cif index befbe52f4..da6b8a82c 100644 --- a/l/LZM.cif +++ b/l/LZM.cif @@ -7,60 +7,81 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -LZM LZM PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE NON-POLYMER 15 11 . +LZM LZM "PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE" NON-POLYMER 15 11 . data_comp_LZM loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LZM N1 N NSP 0 24.248 4.468 62.899 -LZM C2 C CSP 0 25.192 4.424 63.552 -LZM C3 C CR5 0 26.370 4.409 64.344 -LZM C4 C CR15 0 26.959 3.319 64.985 -LZM N5 N NRD5 0 28.055 3.662 65.642 -LZM N6 N NT 0 28.186 5.001 65.428 -LZM C7 C CR16 0 29.174 5.839 65.901 -LZM C8 C CR16 0 29.085 7.134 65.550 -LZM C9 C CR16 0 28.021 7.567 64.739 -LZM N10 N NRD6 0 27.054 6.781 64.268 -LZM C11 C CR56 0 27.182 5.489 64.645 -LZM H4 H H 0 26.626 2.437 64.960 -LZM H7 H H 0 29.873 5.531 66.439 -LZM H8 H H 0 29.738 7.743 65.850 -LZM H9 H H 0 27.986 8.480 64.511 +LZM N1 N1 N NSP 0 3.641 1.708 0.519 +LZM C2 C2 C CSP 0 2.805 0.961 0.297 +LZM C3 C3 C CR5 0 1.765 0.032 0.021 +LZM C4 C4 C CR15 0 1.894 -1.294 -0.267 +LZM N5 N5 N N20 0 0.687 -1.843 -0.469 +LZM N6 N6 N NH0 0 -0.247 -0.852 -0.308 +LZM C7 C7 C CR16 0 -1.613 -0.864 -0.400 +LZM C8 C8 C CR16 0 -2.302 0.280 -0.188 +LZM C9 C9 C CR16 0 -1.597 1.454 0.121 +LZM N10 N10 N N20 0 -0.283 1.479 0.212 +LZM C11 C11 C CR56 0 0.396 0.316 -0.004 +LZM H4 H4 H H 0 2.715 -1.761 -0.318 +LZM H7 H7 H H 0 -2.065 -1.671 -0.610 +LZM H8 H8 H H 0 -3.242 0.284 -0.249 +LZM H9 H9 H H 0 -2.078 2.249 0.267 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LZM N1 N(CC[5a]) +LZM C2 C(C[5a]C[5a,6]C[5a])(N) +LZM C3 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)(CN){2|C<3>} +LZM C4 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(H){1|C<3>,1|N<2>} +LZM N5 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|C<3>,1|H<1>,1|N<2>} +LZM N6 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]H){1|C<2>,1|C<3>,2|H<1>} +LZM C7 C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(H){1|H<1>,1|N<2>,2|C<3>} +LZM C8 C[6](C[6]N[5a,6]H)(C[6]N[6]H)(H){1|C<3>,1|N<2>} +LZM C9 C[6](N[6]C[5a,6])(C[6]C[6]H)(H){1|C<3>,1|H<1>,1|N<3>} +LZM N10 N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]H){1|C<2>,1|H<1>,1|N<2>,2|C<3>} +LZM C11 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]){1|C<3>,3|H<1>} +LZM H4 H(C[5a]C[5a]N[5a]) +LZM H7 H(C[6]N[5a,6]C[6]) +LZM H8 H(C[6]C[6]2) +LZM H9 H(C[6]C[6]N[6]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LZM N1 C2 TRIPLE n 1.149 0.0200 1.149 0.0200 -LZM C2 C3 SINGLE n 1.420 0.0100 1.420 0.0100 -LZM C3 C4 SINGLE y 1.371 0.0200 1.371 0.0200 -LZM C3 C11 DOUBLE y 1.399 0.0200 1.399 0.0200 -LZM C4 N5 DOUBLE y 1.315 0.0104 1.315 0.0104 -LZM N5 N6 SINGLE y 1.366 0.0181 1.366 0.0181 -LZM N6 C7 SINGLE y 1.379 0.0122 1.379 0.0122 -LZM N6 C11 SINGLE y 1.372 0.0113 1.372 0.0113 -LZM C7 C8 DOUBLE y 1.342 0.0123 1.342 0.0123 -LZM C8 C9 SINGLE y 1.400 0.0114 1.400 0.0114 -LZM C9 N10 DOUBLE y 1.318 0.0142 1.318 0.0142 -LZM N10 C11 SINGLE y 1.345 0.0116 1.345 0.0116 -LZM C4 H4 SINGLE n 1.082 0.0130 0.943 0.0179 -LZM C7 H7 SINGLE n 1.082 0.0130 0.934 0.0100 -LZM C8 H8 SINGLE n 1.082 0.0130 0.941 0.0156 -LZM C9 H9 SINGLE n 1.082 0.0130 0.942 0.0100 +LZM N1 C2 TRIPLE n 1.143 0.0100 1.143 0.0100 +LZM C2 C3 SINGLE n 1.421 0.0100 1.421 0.0100 +LZM C3 C4 SINGLE y 1.361 0.0187 1.361 0.0187 +LZM C3 C11 DOUBLE y 1.403 0.0200 1.403 0.0200 +LZM C4 N5 DOUBLE y 1.336 0.0200 1.336 0.0200 +LZM N5 N6 SINGLE y 1.371 0.0169 1.371 0.0169 +LZM N6 C7 SINGLE n 1.361 0.0200 1.361 0.0200 +LZM N6 C11 SINGLE y 1.361 0.0194 1.361 0.0194 +LZM C7 C8 DOUBLE n 1.350 0.0120 1.350 0.0120 +LZM C8 C9 SINGLE n 1.400 0.0114 1.400 0.0114 +LZM C9 N10 DOUBLE n 1.310 0.0119 1.310 0.0119 +LZM N10 C11 SINGLE n 1.358 0.0100 1.358 0.0100 +LZM C4 H4 SINGLE n 1.085 0.0150 0.946 0.0200 +LZM C7 H7 SINGLE n 1.085 0.0150 0.948 0.0200 +LZM C8 H8 SINGLE n 1.085 0.0150 0.942 0.0165 +LZM C9 H9 SINGLE n 1.085 0.0150 0.941 0.0103 loop_ _chem_comp_angle.comp_id @@ -69,30 +90,30 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LZM N1 C2 C3 178.257 1.50 -LZM C2 C3 C4 127.628 1.90 -LZM C2 C3 C11 126.382 2.25 -LZM C4 C3 C11 105.990 1.50 -LZM C3 C4 N5 110.501 1.50 -LZM C3 C4 H4 125.756 2.15 -LZM N5 C4 H4 123.743 1.55 -LZM C4 N5 N6 104.585 1.50 -LZM N5 N6 C7 109.471 3.00 -LZM N5 N6 C11 111.210 1.50 -LZM C7 N6 C11 109.471 3.00 -LZM N6 C7 C8 119.730 3.00 -LZM N6 C7 H7 119.730 3.00 -LZM C8 C7 H7 120.541 1.50 -LZM C7 C8 C9 120.259 2.29 -LZM C7 C8 H8 119.333 1.50 -LZM C9 C8 H8 120.409 1.50 -LZM C8 C9 N10 124.038 1.50 -LZM C8 C9 H9 118.158 1.50 -LZM N10 C9 H9 117.803 1.50 -LZM C9 N10 C11 111.639 1.50 -LZM C3 C11 N6 109.176 1.50 -LZM C3 C11 N10 127.237 1.50 -LZM N6 C11 N10 123.587 1.50 +LZM N1 C2 C3 180.000 3.00 +LZM C2 C3 C4 127.013 3.00 +LZM C2 C3 C11 125.493 3.00 +LZM C4 C3 C11 107.494 3.00 +LZM C3 C4 N5 109.593 3.00 +LZM C3 C4 H4 125.526 3.00 +LZM N5 C4 H4 124.881 1.50 +LZM C4 N5 N6 106.359 3.00 +LZM N5 N6 C7 130.267 3.00 +LZM N5 N6 C11 108.921 2.28 +LZM C7 N6 C11 120.812 3.00 +LZM N6 C7 C8 119.903 3.00 +LZM N6 C7 H7 119.578 2.49 +LZM C8 C7 H7 120.519 2.69 +LZM C7 C8 C9 120.423 3.00 +LZM C7 C8 H8 119.475 1.50 +LZM C9 C8 H8 120.102 1.50 +LZM C8 C9 N10 121.684 3.00 +LZM C8 C9 H9 119.214 1.50 +LZM N10 C9 H9 119.102 1.50 +LZM C9 N10 C11 115.935 1.50 +LZM C3 C11 N6 107.633 1.50 +LZM C3 C11 N10 131.123 3.00 +LZM N6 C11 N10 121.243 3.00 loop_ _chem_comp_tor.comp_id @@ -104,17 +125,16 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LZM other_tor_1 N1 C2 C3 C4 90.000 10.0 1 -LZM const_14 N6 C11 C3 C2 180.000 10.0 2 -LZM const_sp2_sp2_3 C2 C3 C4 N5 180.000 5.0 2 -LZM const_sp2_sp2_5 C3 C4 N5 N6 0.000 5.0 2 -LZM const_sp2_sp2_8 C4 N5 N6 C7 180.000 5.0 2 -LZM const_sp2_sp2_9 C3 C11 N6 N5 0.000 5.0 2 -LZM sp2_sp2_2 C8 C7 N6 N5 180.000 5.0 2 -LZM sp2_sp2_5 N6 C7 C8 C9 0.000 5.0 2 -LZM sp2_sp2_9 C7 C8 C9 N10 0.000 5.0 2 -LZM sp2_sp2_13 C8 C9 N10 C11 0.000 5.0 2 -LZM sp2_sp2_16 C3 C11 N10 C9 180.000 5.0 2 +LZM const_0 N6 C11 C3 C2 180.000 0.0 1 +LZM const_1 C2 C3 C4 N5 180.000 0.0 1 +LZM const_2 C3 C4 N5 N6 0.000 0.0 1 +LZM const_3 C4 N5 N6 C7 180.000 0.0 1 +LZM const_4 C3 C11 N6 N5 0.000 0.0 1 +LZM sp2_sp2_1 C8 C7 N6 N5 180.000 5.0 1 +LZM sp2_sp2_2 N6 C7 C8 C9 0.000 5.0 1 +LZM sp2_sp2_3 C7 C8 C9 N10 0.000 5.0 1 +LZM sp2_sp2_4 C8 C9 N10 C11 0.000 5.0 1 +LZM sp2_sp2_5 C3 C11 N10 C9 180.000 5.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -122,19 +142,43 @@ _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd LZM plan-1 C11 0.020 -LZM plan-1 C2 0.020 -LZM plan-1 C3 0.020 -LZM plan-1 C4 0.020 -LZM plan-1 C7 0.020 -LZM plan-1 C8 0.020 -LZM plan-1 C9 0.020 -LZM plan-1 H4 0.020 -LZM plan-1 H7 0.020 -LZM plan-1 H8 0.020 -LZM plan-1 H9 0.020 +LZM plan-1 C2 0.020 +LZM plan-1 C3 0.020 +LZM plan-1 C4 0.020 +LZM plan-1 C7 0.020 +LZM plan-1 H4 0.020 LZM plan-1 N10 0.020 -LZM plan-1 N5 0.020 -LZM plan-1 N6 0.020 +LZM plan-1 N5 0.020 +LZM plan-1 N6 0.020 +LZM plan-2 C7 0.020 +LZM plan-2 C8 0.020 +LZM plan-2 H7 0.020 +LZM plan-2 N6 0.020 +LZM plan-3 C7 0.020 +LZM plan-3 C8 0.020 +LZM plan-3 C9 0.020 +LZM plan-3 H8 0.020 +LZM plan-4 C8 0.020 +LZM plan-4 C9 0.020 +LZM plan-4 H9 0.020 +LZM plan-4 N10 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LZM ring-1 C3 YES +LZM ring-1 C4 YES +LZM ring-1 N5 YES +LZM ring-1 N6 YES +LZM ring-1 C11 YES +LZM ring-2 N6 NO +LZM ring-2 C7 NO +LZM ring-2 C8 NO +LZM ring-2 C9 NO +LZM ring-2 N10 NO +LZM ring-2 C11 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -142,20 +186,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -LZM SMILES ACDLabs 10.04 N#Cc1cnn2cccnc12 -LZM SMILES_CANONICAL CACTVS 3.341 N#Cc1cnn2cccnc12 -LZM SMILES CACTVS 3.341 N#Cc1cnn2cccnc12 -LZM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cnc2c(cnn2c1)C#N -LZM SMILES "OpenEye OEToolkits" 1.5.0 c1cnc2c(cnn2c1)C#N -LZM InChI InChI 1.03 InChI=1S/C7H4N4/c8-4-6-5-10-11-3-1-2-9-7(6)11/h1-3,5H -LZM InChIKey InChI 1.03 RRHORVAOECWFPT-UHFFFAOYSA-N +LZM SMILES ACDLabs 10.04 N#Cc1cnn2cccnc12 +LZM SMILES_CANONICAL CACTVS 3.341 N#Cc1cnn2cccnc12 +LZM SMILES CACTVS 3.341 N#Cc1cnn2cccnc12 +LZM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cnc2c(cnn2c1)C#N" +LZM SMILES "OpenEye OEToolkits" 1.5.0 "c1cnc2c(cnn2c1)C#N" +LZM InChI InChI 1.03 "InChI=1S/C7H4N4/c8-4-6-5-10-11-3-1-2-9-7(6)11/h1-3,5H" +LZM InChIKey InChI 1.03 RRHORVAOECWFPT-UHFFFAOYSA-N loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -LZM acedrg 243 "dictionary generator" -LZM acedrg_database 11 "data source" -LZM rdkit 2017.03.2 "Chemoinformatics tool" -LZM refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LZM acedrg 326 "dictionary generator" +LZM acedrg_database 12 "data source" +LZM rdkit 2023.03.3 "Chemoinformatics tool" +LZM servalcat 0.4.120 'optimization tool' diff --git a/list/mon_lib_list.cif b/list/mon_lib_list.cif index fc9679240..f61a649fc 100644 --- a/list/mon_lib_list.cif +++ b/list/mon_lib_list.cif @@ -14771,7 +14771,7 @@ D1I D1I '3-(beta-D-glucopyranosyl)-6-pentylfuro[2,3-d]pyrimidin-2(3H)-one' NON-P D1J D1J 1-(beta-D-glucopyranosyl)-5-(pent-1-yn-1-yl)pyrimidine-2,4(1H,3H)-dione NON-POLYMER 44 24 . D1K D1K '3-(beta-D-glucopyranosyl)-6-propylfuro[2,3-d]pyrimidin-2(3H)-one' NON-POLYMER 44 24 . D1L D1L '2-[4-(2,4-DICHLOROPHENOXY)PHENOXY]PROPANOIC ACID' NON-POLYMER 32 21 . -D1M D1M 5-ethynyl-1-(beta-D-glucopyranosyl)pyrimidine-2,4(1H,3H)-dione pyranose 35 21 . +D1M D1M 5-ethynyl-1-(beta-D-glucopyranosyl)pyrimidine-2,4(1H,3H)-dione NON-POLYMER 35 21 . D1N D1N NAPHTHALENE-1,2-DIOL NON-POLYMER 20 12 . D1Q D1Q '4-{3-[(4-chlorophenyl)amino]-3-oxopropyl}-3-({[5-(propan-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]carbonyl}amino)benzoic acid' NON-POLYMER 62 36 . D1R D1R 'NALPHA-[(4-METHYLPIPERAZIN-1-YL)CARBONYL]-N-{(1S)-3-PHENYL-1-[2-(PHENYLSULFONYL)ETHYL]PROPYL}-L-PHENYLALANINAMIDE' NON-POLYMER 81 41 . diff --git a/m/M06.cif b/m/M06.cif index a7c0f299f..29be28167 100644 --- a/m/M06.cif +++ b/m/M06.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,116 +7,165 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -M06 M06 3-chloro-5-{[4-methyl-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1,2-dihydropyridin-3-yl]oxy}benzonitrile NON-POLYMER 42 28 . -# +M06 M06 "3-chloro-5-{[4-methyl-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1,2-dihydropyridin-3-yl]oxy}benzonitrile" NON-POLYMER 42 28 . + data_comp_M06 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -M06 C C CR6 0 11.187 12.461 15.709 -M06 N N NR6 0 8.463 12.405 15.144 -M06 O O O2 0 10.768 11.571 17.912 -M06 CL CL CL 0 8.666 15.243 20.871 -M06 C1 C CR16 0 10.665 12.894 14.441 -M06 C2 C CR16 0 9.342 12.853 14.198 -M06 C3 C CR6 0 8.905 11.956 16.411 -M06 C4 C CR6 0 10.283 12.003 16.675 -M06 C5 C CR6 0 10.392 12.077 19.157 -M06 C6 C CH3 0 12.671 12.512 15.961 -M06 C7 C CR16 0 10.668 11.259 20.245 -M06 C8 C CR6 0 10.330 11.663 21.539 -M06 C9 C CR16 0 9.711 12.897 21.731 -M06 C10 C CR6 0 9.440 13.701 20.638 -M06 C11 C CR16 0 9.776 13.301 19.355 -M06 O12 O O 0 8.073 11.552 17.242 -M06 C13 C CR5 0 6.602 11.006 14.403 -M06 N14 N NR5 0 6.819 10.486 13.182 -M06 N15 N NRD5 0 6.325 9.216 13.102 -M06 C16 C CR56 0 5.785 8.925 14.292 -M06 C17 C CR56 0 5.940 10.031 15.144 -M06 N18 N NRD6 0 5.169 7.771 14.691 -M06 C19 C CR16 0 4.706 7.723 15.949 -M06 C20 C CR16 0 4.818 8.778 16.862 -M06 C21 C CR16 0 5.438 9.949 16.468 -M06 C22 C CH2 0 7.025 12.381 14.816 -M06 C23 C CSP 0 10.624 10.807 22.660 -M06 N24 N NSP 0 10.859 10.156 23.577 -M06 H1 H H 0 11.251 13.207 13.781 -M06 H2 H H 0 9.013 13.141 13.362 -M06 H16 H H 0 12.855 12.450 16.911 -M06 H26 H H 0 13.028 13.349 15.622 -M06 H36 H H 0 13.103 11.773 15.502 -M06 H7 H H 0 11.086 10.428 20.108 -M06 H9 H H 0 9.478 13.183 22.594 -M06 H11 H H 0 9.583 13.863 18.618 -M06 HN14 H H 0 7.222 10.878 12.497 -M06 H19 H H 0 4.280 6.931 16.231 -M06 H20 H H 0 4.473 8.689 17.734 -M06 H21 H H 0 5.528 10.675 17.062 -M06 H122 H H 0 6.840 13.007 14.086 -M06 H222 H H 0 6.501 12.663 15.593 +M06 C C C CR6 0 11.225 12.281 15.643 +M06 N N N NH0 0 8.503 12.341 15.063 +M06 O O O O 0 10.835 11.925 17.963 +M06 CL CL CL CL 0 8.062 14.881 21.142 +M06 C1 C1 C CR16 0 10.754 12.486 14.347 +M06 C2 C2 C CR16 0 9.436 12.503 14.079 +M06 C3 C3 C CR6 0 8.879 12.137 16.393 +M06 C4 C4 C CR6 0 10.315 12.168 16.678 +M06 C5 C5 C CR6 0 10.394 12.268 19.248 +M06 C6 C6 C CH3 0 12.705 12.283 15.924 +M06 C7 C7 C CR16 0 10.859 11.477 20.287 +M06 C8 C8 C CR6 0 10.470 11.734 21.600 +M06 C9 C9 C CR16 0 9.603 12.788 21.867 +M06 C10 C10 C CR6 0 9.147 13.558 20.819 +M06 C11 C11 C CR16 0 9.521 13.312 19.516 +M06 O12 O12 O O 0 8.007 11.984 17.252 +M06 C13 C13 C CR5 0 6.566 11.004 14.321 +M06 N14 N14 N NH1 0 6.681 10.467 13.092 +M06 N15 N15 N N20 0 6.132 9.209 13.025 +M06 C16 C16 C CR56 0 5.648 8.939 14.274 +M06 C17 C17 C CR56 0 5.892 10.024 15.122 +M06 N18 N18 N N20 0 5.020 7.813 14.690 +M06 C19 C19 C CR16 0 4.636 7.787 15.976 +M06 C20 C20 C CR16 0 4.842 8.825 16.878 +M06 C21 C21 C CR16 0 5.481 9.972 16.457 +M06 C22 C22 C CH2 0 7.066 12.361 14.709 +M06 C23 C23 C CSP 0 10.965 10.909 22.673 +M06 N24 N24 N NSP 0 11.356 10.253 23.524 +M06 H1 H1 H H 0 11.371 12.606 13.648 +M06 H2 H2 H H 0 9.143 12.633 13.195 +M06 H16 H16 H H 0 12.899 12.888 16.660 +M06 H26 H26 H H 0 13.196 12.574 15.137 +M06 H36 H36 H H 0 12.991 11.385 16.164 +M06 H7 H7 H H 0 11.447 10.762 20.103 +M06 H9 H9 H H 0 9.330 12.977 22.746 +M06 H11 H11 H H 0 9.198 13.856 18.820 +M06 HN14 HN14 H H 0 7.055 10.847 12.390 +M06 H19 H19 H H 0 4.198 7.014 16.285 +M06 H20 H20 H H 0 4.547 8.744 17.770 +M06 H21 H21 H H 0 5.636 10.693 17.043 +M06 H122 H122 H H 0 6.537 12.693 15.461 +M06 H222 H222 H H 0 6.923 12.973 13.959 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +M06 C C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CH3){1|H<1>,1|N<3>,1|O<1>} +M06 N N[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5a]HH){1|C<3>,1|H<1>,1|O<2>} +M06 O O(C[6a]C[6a]2)2 +M06 CL Cl(C[6a]C[6a]2) +M06 C1 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|C<4>,1|O<2>} +M06 C2 C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|O<1>} +M06 C3 C[6a](C[6a]C[6a]O)(N[6a]C[6a]C)(O){1|C<3>,1|C<4>,1|H<1>} +M06 C4 C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(OC[6a]){1|C<3>,1|C<4>,1|H<1>} +M06 C5 C[6a](C[6a]C[6a]H)2(OC[6a]){1|Cl<1>,1|C<2>,1|C<3>} +M06 C6 C(C[6a]C[6a]2)(H)3 +M06 C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +M06 C8 C[6a](C[6a]C[6a]H)2(CN){1|Cl<1>,1|C<3>,1|O<2>} +M06 C9 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,2|H<1>} +M06 C10 C[6a](C[6a]C[6a]H)2(Cl){1|C<2>,1|C<3>,1|O<2>} +M06 C11 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +M06 O12 O(C[6a]C[6a]N[6a]) +M06 C13 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]H)(CN[6a]HH){1|C<3>,1|H<1>,1|N<2>} +M06 N14 N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>} +M06 N15 N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]H){1|C<4>,2|C<3>} +M06 C16 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a])(N[6a]C[6a]){1|C<3>,1|C<4>,3|H<1>} +M06 C17 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +M06 N18 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H){1|H<1>,1|N<3>,2|C<3>} +M06 C19 C[6a](N[6a]C[5a,6a])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +M06 C20 C[6a](C[6a]C[5a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +M06 C21 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<3>,2|N<2>} +M06 C22 C(C[5a]C[5a,6a]N[5a])(N[6a]C[6a]2)(H)2 +M06 C23 C(C[6a]C[6a]2)(N) +M06 N24 N(CC[6a]) +M06 H1 H(C[6a]C[6a]2) +M06 H2 H(C[6a]C[6a]N[6a]) +M06 H16 H(CC[6a]HH) +M06 H26 H(CC[6a]HH) +M06 H36 H(CC[6a]HH) +M06 H7 H(C[6a]C[6a]2) +M06 H9 H(C[6a]C[6a]2) +M06 H11 H(C[6a]C[6a]2) +M06 HN14 H(N[5a]C[5a]N[5a]) +M06 H19 H(C[6a]C[6a]N[6a]) +M06 H20 H(C[6a]C[6a]2) +M06 H21 H(C[6a]C[5a,6a]C[6a]) +M06 H122 H(CC[5a]N[6a]H) +M06 H222 H(CC[5a]N[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -M06 N14 N15 SINGLE y 1.360 0.0141 1.360 0.0141 -M06 N15 C16 DOUBLE y 1.338 0.0100 1.338 0.0100 -M06 C13 N14 SINGLE y 1.344 0.0100 1.344 0.0100 -M06 C16 N18 SINGLE y 1.364 0.0100 1.364 0.0100 -M06 C16 C17 SINGLE y 1.401 0.0200 1.401 0.0200 -M06 C1 C2 DOUBLE y 1.345 0.0100 1.345 0.0100 -M06 N C2 SINGLE y 1.363 0.0111 1.363 0.0111 -M06 N18 C19 DOUBLE y 1.337 0.0109 1.337 0.0109 -M06 C13 C22 SINGLE n 1.497 0.0100 1.497 0.0100 -M06 C13 C17 DOUBLE y 1.394 0.0100 1.394 0.0100 -M06 C C1 SINGLE y 1.432 0.0160 1.432 0.0160 -M06 N C22 SINGLE n 1.470 0.0102 1.470 0.0102 -M06 C17 C21 SINGLE y 1.414 0.0112 1.414 0.0112 -M06 N C3 SINGLE y 1.398 0.0141 1.398 0.0141 -M06 C19 C20 SINGLE y 1.393 0.0144 1.393 0.0144 -M06 C C6 SINGLE n 1.503 0.0112 1.503 0.0112 -M06 C C4 DOUBLE y 1.390 0.0111 1.390 0.0111 -M06 C20 C21 DOUBLE y 1.379 0.0100 1.379 0.0100 -M06 C3 C4 SINGLE y 1.388 0.0138 1.388 0.0138 -M06 C3 O12 DOUBLE n 1.242 0.0125 1.242 0.0125 -M06 O C4 SINGLE n 1.388 0.0129 1.388 0.0129 -M06 O C5 SINGLE n 1.390 0.0110 1.390 0.0110 -M06 C5 C11 SINGLE y 1.377 0.0108 1.377 0.0108 -M06 C5 C7 DOUBLE y 1.385 0.0100 1.385 0.0100 -M06 C10 C11 DOUBLE y 1.381 0.0107 1.381 0.0107 -M06 C7 C8 SINGLE y 1.393 0.0100 1.393 0.0100 -M06 CL C10 SINGLE n 1.741 0.0100 1.741 0.0100 -M06 C9 C10 SINGLE y 1.380 0.0117 1.380 0.0117 -M06 C8 C9 DOUBLE y 1.391 0.0100 1.391 0.0100 -M06 C8 C23 SINGLE n 1.441 0.0104 1.441 0.0104 -M06 C23 N24 TRIPLE n 1.149 0.0200 1.149 0.0200 -M06 C1 H1 SINGLE n 1.082 0.0130 0.936 0.0100 -M06 C2 H2 SINGLE n 1.082 0.0130 0.943 0.0103 -M06 C6 H16 SINGLE n 1.089 0.0100 0.971 0.0135 -M06 C6 H26 SINGLE n 1.089 0.0100 0.971 0.0135 -M06 C6 H36 SINGLE n 1.089 0.0100 0.971 0.0135 -M06 C7 H7 SINGLE n 1.082 0.0130 0.940 0.0117 -M06 C9 H9 SINGLE n 1.082 0.0130 0.938 0.0130 -M06 C11 H11 SINGLE n 1.082 0.0130 0.947 0.0100 -M06 N14 HN14 SINGLE n 1.016 0.0100 0.886 0.0200 -M06 C19 H19 SINGLE n 1.082 0.0130 0.942 0.0183 -M06 C20 H20 SINGLE n 1.082 0.0130 0.942 0.0191 -M06 C21 H21 SINGLE n 1.082 0.0130 0.942 0.0182 -M06 C22 H122 SINGLE n 1.089 0.0100 0.979 0.0148 -M06 C22 H222 SINGLE n 1.089 0.0100 0.979 0.0148 +M06 N14 N15 SINGLE y 1.353 0.0200 1.353 0.0200 +M06 N15 C16 DOUBLE y 1.363 0.0200 1.363 0.0200 +M06 C13 N14 SINGLE y 1.344 0.0100 1.344 0.0100 +M06 C16 N18 SINGLE y 1.351 0.0165 1.351 0.0165 +M06 C16 C17 SINGLE y 1.405 0.0112 1.405 0.0112 +M06 C1 C2 DOUBLE y 1.346 0.0100 1.346 0.0100 +M06 N C2 SINGLE y 1.366 0.0100 1.366 0.0100 +M06 N18 C19 DOUBLE y 1.335 0.0185 1.335 0.0185 +M06 C13 C22 SINGLE n 1.497 0.0100 1.497 0.0100 +M06 C13 C17 DOUBLE y 1.438 0.0108 1.438 0.0108 +M06 C C1 SINGLE y 1.392 0.0115 1.392 0.0115 +M06 N C22 SINGLE n 1.475 0.0100 1.475 0.0100 +M06 C17 C21 SINGLE y 1.400 0.0100 1.400 0.0100 +M06 N C3 SINGLE y 1.394 0.0121 1.394 0.0121 +M06 C19 C20 SINGLE y 1.390 0.0100 1.390 0.0100 +M06 C C6 SINGLE n 1.503 0.0116 1.503 0.0116 +M06 C C4 DOUBLE y 1.374 0.0182 1.374 0.0182 +M06 C20 C21 DOUBLE y 1.379 0.0100 1.379 0.0100 +M06 C3 C4 SINGLE y 1.452 0.0157 1.452 0.0157 +M06 C3 O12 DOUBLE n 1.234 0.0100 1.234 0.0100 +M06 O C4 SINGLE n 1.402 0.0102 1.402 0.0102 +M06 O C5 SINGLE n 1.391 0.0148 1.391 0.0148 +M06 C5 C11 SINGLE y 1.386 0.0100 1.386 0.0100 +M06 C5 C7 DOUBLE y 1.384 0.0100 1.384 0.0100 +M06 C10 C11 DOUBLE y 1.379 0.0100 1.379 0.0100 +M06 C7 C8 SINGLE y 1.391 0.0115 1.391 0.0115 +M06 CL C10 SINGLE n 1.741 0.0122 1.741 0.0122 +M06 C9 C10 SINGLE y 1.380 0.0100 1.380 0.0100 +M06 C8 C9 DOUBLE y 1.391 0.0100 1.391 0.0100 +M06 C8 C23 SINGLE n 1.441 0.0105 1.441 0.0105 +M06 C23 N24 TRIPLE n 1.143 0.0104 1.143 0.0104 +M06 C1 H1 SINGLE n 1.085 0.0150 0.940 0.0102 +M06 C2 H2 SINGLE n 1.085 0.0150 0.941 0.0190 +M06 C6 H16 SINGLE n 1.092 0.0100 0.972 0.0144 +M06 C6 H26 SINGLE n 1.092 0.0100 0.972 0.0144 +M06 C6 H36 SINGLE n 1.092 0.0100 0.972 0.0144 +M06 C7 H7 SINGLE n 1.085 0.0150 0.944 0.0200 +M06 C9 H9 SINGLE n 1.085 0.0150 0.940 0.0158 +M06 C11 H11 SINGLE n 1.085 0.0150 0.940 0.0142 +M06 N14 HN14 SINGLE n 1.013 0.0120 0.881 0.0200 +M06 C19 H19 SINGLE n 1.085 0.0150 0.940 0.0103 +M06 C20 H20 SINGLE n 1.085 0.0150 0.943 0.0150 +M06 C21 H21 SINGLE n 1.085 0.0150 0.943 0.0168 +M06 C22 H122 SINGLE n 1.092 0.0100 0.978 0.0100 +M06 C22 H222 SINGLE n 1.092 0.0100 0.978 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -125,79 +173,80 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -M06 C1 C C6 120.945 1.50 -M06 C1 C C4 118.153 1.50 -M06 C6 C C4 120.902 1.50 -M06 C2 N C22 118.972 1.77 -M06 C2 N C3 122.056 1.50 -M06 C22 N C3 118.972 1.77 -M06 C4 O C5 118.469 2.57 -M06 C2 C1 C 120.604 1.50 -M06 C2 C1 H1 119.839 1.50 -M06 C C1 H1 119.557 1.50 -M06 C1 C2 N 121.554 1.50 -M06 C1 C2 H2 119.583 1.50 -M06 N C2 H2 118.863 1.50 -M06 N C3 C4 117.048 1.50 -M06 N C3 O12 119.422 1.50 -M06 C4 C3 O12 123.531 1.50 -M06 C C4 C3 120.586 1.50 -M06 C C4 O 119.088 1.60 -M06 C3 C4 O 120.326 2.78 -M06 O C5 C11 120.425 3.00 -M06 O C5 C7 119.360 3.00 -M06 C11 C5 C7 120.215 1.50 -M06 C C6 H16 109.597 1.50 -M06 C C6 H26 109.597 1.50 -M06 C C6 H36 109.597 1.50 -M06 H16 C6 H26 109.348 1.50 -M06 H16 C6 H36 109.348 1.50 -M06 H26 C6 H36 109.348 1.50 -M06 C5 C7 C8 120.125 1.50 -M06 C5 C7 H7 119.808 1.50 -M06 C8 C7 H7 120.067 1.50 -M06 C7 C8 C9 119.359 1.50 -M06 C7 C8 C23 119.989 1.50 -M06 C9 C8 C23 120.652 1.50 -M06 C10 C9 C8 119.541 1.50 -M06 C10 C9 H9 120.009 1.50 -M06 C8 C9 H9 120.450 1.50 -M06 C11 C10 CL 119.177 1.50 -M06 C11 C10 C9 121.078 1.50 -M06 CL C10 C9 119.745 1.50 -M06 C5 C11 C10 119.681 1.50 -M06 C5 C11 H11 119.975 1.50 -M06 C10 C11 H11 120.344 1.50 -M06 N14 C13 C22 124.247 1.69 -M06 N14 C13 C17 107.185 1.50 -M06 C22 C13 C17 128.568 2.61 -M06 N15 N14 C13 109.945 1.50 -M06 N15 N14 HN14 122.456 3.00 -M06 C13 N14 HN14 127.599 3.00 -M06 N14 N15 C16 106.382 1.50 -M06 N15 C16 N18 128.401 1.50 -M06 N15 C16 C17 109.255 1.64 -M06 N18 C16 C17 122.344 2.68 -M06 C16 C17 C13 107.233 1.70 -M06 C16 C17 C21 118.667 2.44 -M06 C13 C17 C21 134.100 1.50 -M06 C16 N18 C19 116.977 1.50 -M06 N18 C19 C20 124.005 1.50 -M06 N18 C19 H19 117.729 1.50 -M06 C20 C19 H19 118.265 1.50 -M06 C19 C20 C21 119.597 1.50 -M06 C19 C20 H20 120.017 1.50 -M06 C21 C20 H20 120.386 1.50 -M06 C17 C21 C20 118.410 1.50 -M06 C17 C21 H21 120.583 1.50 -M06 C20 C21 H21 121.007 1.50 -M06 C13 C22 N 109.471 3.00 -M06 C13 C22 H122 108.919 1.50 -M06 C13 C22 H222 108.919 1.50 -M06 N C22 H122 109.042 1.50 -M06 N C22 H222 109.042 1.50 -M06 H122 C22 H222 107.863 1.50 -M06 C8 C23 N24 177.968 1.50 +M06 C1 C C6 120.719 2.01 +M06 C1 C C4 118.304 1.50 +M06 C6 C C4 120.977 1.50 +M06 C2 N C22 119.492 1.50 +M06 C2 N C3 122.187 1.50 +M06 C22 N C3 118.321 1.50 +M06 C4 O C5 118.073 3.00 +M06 C2 C1 C 120.628 1.50 +M06 C2 C1 H1 119.971 1.50 +M06 C C1 H1 119.401 1.50 +M06 C1 C2 N 121.612 1.50 +M06 C1 C2 H2 119.662 1.50 +M06 N C2 H2 118.726 1.53 +M06 N C3 C4 116.714 1.50 +M06 N C3 O12 119.523 1.76 +M06 C4 C3 O12 123.764 1.50 +M06 C C4 C3 120.555 1.74 +M06 C C4 O 120.161 2.17 +M06 C3 C4 O 119.284 2.42 +M06 O C5 C11 120.159 3.00 +M06 O C5 C7 119.806 3.00 +M06 C11 C5 C7 120.036 1.50 +M06 C C6 H16 109.613 1.50 +M06 C C6 H26 109.613 1.50 +M06 C C6 H36 109.613 1.50 +M06 H16 C6 H26 109.334 1.91 +M06 H16 C6 H36 109.334 1.91 +M06 H26 C6 H36 109.334 1.91 +M06 C5 C7 C8 119.801 1.50 +M06 C5 C7 H7 120.053 1.50 +M06 C8 C7 H7 120.145 1.50 +M06 C7 C8 C9 119.204 1.50 +M06 C7 C8 C23 120.249 1.50 +M06 C9 C8 C23 120.547 1.50 +M06 C10 C9 C8 119.127 1.50 +M06 C10 C9 H9 120.062 1.50 +M06 C8 C9 H9 120.810 1.50 +M06 C11 C10 CL 118.443 1.50 +M06 C11 C10 C9 122.488 1.50 +M06 CL C10 C9 119.069 1.50 +M06 C5 C11 C10 119.343 1.50 +M06 C5 C11 H11 120.455 1.50 +M06 C10 C11 H11 120.202 1.50 +M06 N14 C13 C22 125.208 2.79 +M06 N14 C13 C17 106.885 2.13 +M06 C22 C13 C17 127.907 3.00 +M06 N15 N14 C13 109.623 1.69 +M06 N15 N14 HN14 122.907 3.00 +M06 C13 N14 HN14 127.470 3.00 +M06 N14 N15 C16 104.341 1.50 +M06 N15 C16 N18 127.083 1.50 +M06 N15 C16 C17 110.360 1.50 +M06 N18 C16 C17 122.557 1.50 +M06 C16 C17 C13 108.791 3.00 +M06 C16 C17 C21 119.074 3.00 +M06 C13 C17 C21 132.136 1.50 +M06 C16 N18 C19 115.763 1.61 +M06 N18 C19 C20 124.135 1.50 +M06 N18 C19 H19 117.773 1.50 +M06 C20 C19 H19 118.092 1.50 +M06 C19 C20 C21 119.963 1.50 +M06 C19 C20 H20 119.919 1.50 +M06 C21 C20 H20 120.118 1.50 +M06 C17 C21 C20 118.509 1.50 +M06 C17 C21 H21 120.525 1.50 +M06 C20 C21 H21 120.966 1.50 +M06 C13 C22 N 112.146 1.50 +M06 C13 C22 H122 108.891 1.50 +M06 C13 C22 H222 108.891 1.50 +M06 N C22 H122 109.249 1.50 +M06 N C22 H222 109.249 1.50 +M06 H122 C22 H222 107.921 1.50 +M06 C8 C23 N24 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -208,96 +257,133 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -M06 const_51 C6 C C1 C2 180.000 10.0 2 -M06 const_76 C6 C C4 O 0.000 10.0 2 -M06 sp2_sp3_13 C1 C C6 H16 150.000 10.0 6 -M06 const_18 C5 C7 C8 C23 180.000 10.0 2 -M06 const_15 C23 C8 C9 C10 180.000 10.0 2 -M06 other_tor_1 N24 C23 C8 C7 90.000 10.0 1 -M06 const_11 CL C10 C9 C8 180.000 10.0 2 -M06 const_sp2_sp2_7 CL C10 C11 C5 180.000 5.0 2 -M06 const_23 C22 C13 N14 N15 180.000 10.0 2 -M06 const_71 C22 C13 C17 C16 180.000 10.0 2 -M06 sp2_sp3_2 N14 C13 C22 N -90.000 10.0 6 -M06 const_25 C13 N14 N15 C16 0.000 10.0 2 -M06 const_28 N18 C16 N15 N14 180.000 10.0 2 -M06 const_29 N15 C16 C17 C13 0.000 10.0 2 -M06 const_34 N15 C16 N18 C19 180.000 10.0 2 -M06 sp2_sp3_8 C2 N C22 C13 -90.000 10.0 6 -M06 const_58 C1 C2 N C22 180.000 10.0 2 -M06 const_64 O12 C3 N C22 0.000 10.0 2 -M06 const_45 C16 C17 C21 C20 0.000 10.0 2 -M06 const_35 C20 C19 N18 C16 0.000 10.0 2 -M06 const_37 N18 C19 C20 C21 0.000 10.0 2 -M06 const_41 C19 C20 C21 C17 0.000 10.0 2 -M06 sp2_sp2_1 C C4 O C5 180.000 5.0 2 -M06 sp2_sp2_3 C11 C5 O C4 180.000 5.0 2 -M06 const_53 C C1 C2 N 0.000 10.0 2 -M06 const_68 O12 C3 C4 O 0.000 10.0 2 -M06 const_79 O C5 C7 C8 180.000 10.0 2 -M06 const_sp2_sp2_2 C10 C11 C5 O 180.000 5.0 2 +M06 const_0 C6 C C1 C2 180.000 0.0 1 +M06 const_1 C6 C C4 O 0.000 0.0 1 +M06 sp2_sp3_1 C1 C C6 H16 150.000 20.0 6 +M06 const_2 C5 C7 C8 C23 180.000 0.0 1 +M06 const_3 C23 C8 C9 C10 180.000 0.0 1 +M06 const_4 CL C10 C9 C8 180.000 0.0 1 +M06 const_5 CL C10 C11 C5 180.000 0.0 1 +M06 const_6 C22 C13 N14 N15 180.000 0.0 1 +M06 const_7 C22 C13 C17 C16 180.000 0.0 1 +M06 sp2_sp3_2 N14 C13 C22 N -90.000 20.0 6 +M06 const_8 C13 N14 N15 C16 0.000 0.0 1 +M06 const_9 N18 C16 N15 N14 180.000 0.0 1 +M06 const_10 N15 C16 C17 C13 0.000 0.0 1 +M06 const_11 N15 C16 N18 C19 180.000 0.0 1 +M06 sp2_sp3_3 C2 N C22 C13 -90.000 20.0 6 +M06 const_12 C1 C2 N C22 180.000 0.0 1 +M06 const_13 O12 C3 N C22 0.000 0.0 1 +M06 const_14 C16 C17 C21 C20 0.000 0.0 1 +M06 const_15 C20 C19 N18 C16 0.000 0.0 1 +M06 const_16 N18 C19 C20 C21 0.000 0.0 1 +M06 const_17 C19 C20 C21 C17 0.000 0.0 1 +M06 sp2_sp2_1 C C4 O C5 180.000 5.0 2 +M06 sp2_sp2_2 C11 C5 O C4 180.000 5.0 2 +M06 const_18 C C1 C2 N 0.000 0.0 1 +M06 const_19 O12 C3 C4 O 0.000 0.0 1 +M06 const_20 O C5 C7 C8 180.000 0.0 1 +M06 const_21 C10 C11 C5 O 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -M06 plan-1 C13 0.020 -M06 plan-1 C16 0.020 -M06 plan-1 C17 0.020 -M06 plan-1 C19 0.020 -M06 plan-1 C20 0.020 -M06 plan-1 C21 0.020 -M06 plan-1 C22 0.020 -M06 plan-1 H19 0.020 -M06 plan-1 H20 0.020 -M06 plan-1 H21 0.020 -M06 plan-1 HN14 0.020 -M06 plan-1 N14 0.020 -M06 plan-1 N15 0.020 -M06 plan-1 N18 0.020 -M06 plan-2 C 0.020 -M06 plan-2 C1 0.020 -M06 plan-2 C2 0.020 -M06 plan-2 C22 0.020 -M06 plan-2 C3 0.020 -M06 plan-2 C4 0.020 -M06 plan-2 C6 0.020 -M06 plan-2 H1 0.020 -M06 plan-2 H2 0.020 -M06 plan-2 N 0.020 -M06 plan-2 O 0.020 -M06 plan-2 O12 0.020 -M06 plan-3 C10 0.020 -M06 plan-3 C11 0.020 -M06 plan-3 C23 0.020 -M06 plan-3 C5 0.020 -M06 plan-3 C7 0.020 -M06 plan-3 C8 0.020 -M06 plan-3 C9 0.020 -M06 plan-3 CL 0.020 -M06 plan-3 H11 0.020 -M06 plan-3 H7 0.020 -M06 plan-3 H9 0.020 -M06 plan-3 O 0.020 +M06 plan-1 C 0.020 +M06 plan-1 C1 0.020 +M06 plan-1 C2 0.020 +M06 plan-1 C22 0.020 +M06 plan-1 C3 0.020 +M06 plan-1 C4 0.020 +M06 plan-1 C6 0.020 +M06 plan-1 H1 0.020 +M06 plan-1 H2 0.020 +M06 plan-1 N 0.020 +M06 plan-1 O 0.020 +M06 plan-1 O12 0.020 +M06 plan-2 C10 0.020 +M06 plan-2 C11 0.020 +M06 plan-2 C23 0.020 +M06 plan-2 C5 0.020 +M06 plan-2 C7 0.020 +M06 plan-2 C8 0.020 +M06 plan-2 C9 0.020 +M06 plan-2 CL 0.020 +M06 plan-2 H11 0.020 +M06 plan-2 H7 0.020 +M06 plan-2 H9 0.020 +M06 plan-2 O 0.020 +M06 plan-3 C13 0.020 +M06 plan-3 C16 0.020 +M06 plan-3 C17 0.020 +M06 plan-3 C21 0.020 +M06 plan-3 C22 0.020 +M06 plan-3 HN14 0.020 +M06 plan-3 N14 0.020 +M06 plan-3 N15 0.020 +M06 plan-3 N18 0.020 +M06 plan-4 C13 0.020 +M06 plan-4 C16 0.020 +M06 plan-4 C17 0.020 +M06 plan-4 C19 0.020 +M06 plan-4 C20 0.020 +M06 plan-4 C21 0.020 +M06 plan-4 H19 0.020 +M06 plan-4 H20 0.020 +M06 plan-4 H21 0.020 +M06 plan-4 N15 0.020 +M06 plan-4 N18 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +M06 ring-1 C YES +M06 ring-1 N YES +M06 ring-1 C1 YES +M06 ring-1 C2 YES +M06 ring-1 C3 YES +M06 ring-1 C4 YES +M06 ring-2 C5 YES +M06 ring-2 C7 YES +M06 ring-2 C8 YES +M06 ring-2 C9 YES +M06 ring-2 C10 YES +M06 ring-2 C11 YES +M06 ring-3 C13 YES +M06 ring-3 N14 YES +M06 ring-3 N15 YES +M06 ring-3 C16 YES +M06 ring-3 C17 YES +M06 ring-4 C16 YES +M06 ring-4 C17 YES +M06 ring-4 N18 YES +M06 ring-4 C19 YES +M06 ring-4 C20 YES +M06 ring-4 C21 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -M06 SMILES ACDLabs 12.01 N#Cc4cc(OC1=C(C=CN(C1=O)Cc2c3cccnc3nn2)C)cc(Cl)c4 -M06 InChI InChI 1.03 InChI=1S/C20H14ClN5O2/c1-12-4-6-26(11-17-16-3-2-5-23-19(16)25-24-17)20(27)18(12)28-15-8-13(10-22)7-14(21)9-15/h2-9H,11H2,1H3,(H,23,24,25) -M06 InChIKey InChI 1.03 YMRUCOCNLHJFRC-UHFFFAOYSA-N -M06 SMILES_CANONICAL CACTVS 3.370 CC1=C(Oc2cc(Cl)cc(c2)C#N)C(=O)N(Cc3[nH]nc4ncccc34)C=C1 -M06 SMILES CACTVS 3.370 CC1=C(Oc2cc(Cl)cc(c2)C#N)C(=O)N(Cc3[nH]nc4ncccc34)C=C1 -M06 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 CC1=C(C(=O)N(C=C1)Cc2c3cccnc3n[nH]2)Oc4cc(cc(c4)Cl)C#N -M06 SMILES "OpenEye OEToolkits" 1.7.2 CC1=C(C(=O)N(C=C1)Cc2c3cccnc3n[nH]2)Oc4cc(cc(c4)Cl)C#N +M06 SMILES ACDLabs 12.01 "N#Cc4cc(OC1=C(C=CN(C1=O)Cc2c3cccnc3nn2)C)cc(Cl)c4" +M06 InChI InChI 1.03 "InChI=1S/C20H14ClN5O2/c1-12-4-6-26(11-17-16-3-2-5-23-19(16)25-24-17)20(27)18(12)28-15-8-13(10-22)7-14(21)9-15/h2-9H,11H2,1H3,(H,23,24,25)" +M06 InChIKey InChI 1.03 YMRUCOCNLHJFRC-UHFFFAOYSA-N +M06 SMILES_CANONICAL CACTVS 3.370 "CC1=C(Oc2cc(Cl)cc(c2)C#N)C(=O)N(Cc3[nH]nc4ncccc34)C=C1" +M06 SMILES CACTVS 3.370 "CC1=C(Oc2cc(Cl)cc(c2)C#N)C(=O)N(Cc3[nH]nc4ncccc34)C=C1" +M06 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC1=C(C(=O)N(C=C1)Cc2c3cccnc3n[nH]2)Oc4cc(cc(c4)Cl)C#N" +M06 SMILES "OpenEye OEToolkits" 1.7.2 "CC1=C(C(=O)N(C=C1)Cc2c3cccnc3n[nH]2)Oc4cc(cc(c4)Cl)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -M06 acedrg 243 "dictionary generator" -M06 acedrg_database 11 "data source" -M06 rdkit 2017.03.2 "Chemoinformatics tool" -M06 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +M06 acedrg 326 "dictionary generator" +M06 acedrg_database 12 "data source" +M06 rdkit 2023.03.3 "Chemoinformatics tool" +M06 servalcat 0.4.120 'optimization tool' diff --git a/m/M14.cif b/m/M14.cif index 242780c4d..5195adfe0 100644 --- a/m/M14.cif +++ b/m/M14.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,125 +7,179 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -M14 M14 2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2-chloro-4-sulfamoylphenyl)acetamide NON-POLYMER 47 33 . -# +M14 M14 "2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2-chloro-4-sulfamoylphenyl)acetamide" NON-POLYMER 47 33 . + data_comp_M14 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -M14 C C CR6 0 6.387 9.145 14.007 -M14 C1 C CR16 0 5.995 8.722 12.739 -M14 C2 C CR16 0 5.893 7.374 12.445 -M14 C3 C CR6 0 6.184 6.428 13.417 -M14 C4 C CR16 0 6.575 6.842 14.684 -M14 C5 C CR6 0 6.677 8.181 14.976 -M14 C6 C CR6 0 10.401 12.606 17.647 -M14 C7 C CR16 0 11.484 12.796 16.813 -M14 C8 C CR6 0 11.277 13.138 15.488 -M14 C9 C CR16 0 9.998 13.298 14.983 -M14 C10 C CR6 0 8.906 13.095 15.835 -M14 C11 C CR16 0 9.108 12.756 17.171 -M14 C12 C CR6 0 8.967 13.169 22.098 -M14 C13 C CR16 0 9.463 12.419 21.045 -M14 C14 C CR6 0 10.151 13.043 20.023 -M14 C15 C CR16 0 10.350 14.420 20.057 -M14 C16 C CR6 0 9.848 15.177 21.118 -M14 C17 C CR16 0 9.152 14.541 22.146 -M14 CL CL CL 0 8.098 12.369 23.378 -M14 O O O2 0 10.643 12.266 18.976 -M14 CL1 CL CL 0 12.647 13.375 14.441 -M14 O19 O O2 0 7.595 13.235 15.445 -M14 C20 C CH2 0 7.165 12.849 14.138 -M14 C21 C C 0 7.421 11.385 13.865 -M14 N N NH1 0 6.501 10.520 14.330 -M14 O22 O O 0 8.428 11.067 13.246 -M14 S S S3 0 6.055 4.703 13.053 -M14 N23 N NT2 0 4.578 4.213 13.438 -M14 O24 O O 0 6.193 4.544 11.635 -M14 O25 O O 0 6.965 4.008 13.913 -M14 CL2 CL CL 0 7.168 8.668 16.562 -M14 C27 C CSP 0 10.055 16.603 21.145 -M14 N28 N NSP 0 10.199 17.751 21.349 -M14 H1 H H 0 5.798 9.363 12.077 -M14 H2 H H 0 5.625 7.104 11.585 -M14 H4 H H 0 6.772 6.207 15.348 -M14 H7 H H 0 12.363 12.691 17.148 -M14 H9 H H 0 9.872 13.531 14.074 -M14 H11 H H 0 8.366 12.629 17.741 -M14 H13 H H 0 9.330 11.481 21.022 -M14 H15 H H 0 10.820 14.843 19.362 -M14 H17 H H 0 8.810 15.036 22.866 -M14 H20 H H 0 7.627 13.389 13.468 -M14 H20A H H 0 6.209 13.027 14.051 -M14 HN H H 0 5.916 10.839 14.896 -M14 HN23 H H 0 4.105 4.831 13.825 -M14 HN2A H H 0 4.566 3.431 13.816 +M14 C C C CR6 0 -4.384 -0.032 0.623 +M14 C1 C1 C CR16 0 -4.981 0.580 1.720 +M14 C2 C2 C CR16 0 -6.328 0.423 1.975 +M14 C3 C3 C CR6 0 -7.114 -0.358 1.142 +M14 C4 C4 C CR16 0 -6.538 -0.987 0.042 +M14 C5 C5 C CR6 0 -5.187 -0.818 -0.204 +M14 C6 C6 C CR6 0 3.528 0.008 -0.958 +M14 C7 C7 C CR16 0 3.869 -1.334 -1.037 +M14 C8 C8 C CR6 0 2.912 -2.299 -0.811 +M14 C9 C9 C CR16 0 1.620 -1.958 -0.475 +M14 C10 C10 C CR6 0 1.289 -0.610 -0.373 +M14 C11 C11 C CR16 0 2.244 0.378 -0.611 +M14 C12 C12 C CR6 0 7.663 2.595 -1.656 +M14 C13 C13 C CR16 0 6.306 2.362 -1.703 +M14 C14 C14 C CR6 0 5.790 1.239 -1.075 +M14 C15 C15 C CR16 0 6.631 0.426 -0.329 +M14 C16 C16 C CR6 0 8.000 0.675 -0.283 +M14 C17 C17 C CR16 0 8.521 1.776 -0.954 +M14 CL CL CL CL 0 8.303 3.977 -2.499 +M14 O O O O 0 4.398 1.092 -1.146 +M14 CL1 CL1 CL CL 0 3.346 -3.980 -0.942 +M14 O19 O19 O O 0 -0.036 -0.465 -0.028 +M14 C20 C20 C CH2 0 -0.663 0.804 0.170 +M14 C21 C21 C C 0 -1.947 0.646 0.951 +M14 N N N NH1 0 -3.003 0.098 0.312 +M14 O22 O22 O O 0 -1.927 0.990 2.125 +M14 S S S S3 0 -8.836 -0.536 1.510 +M14 N23 N23 N N32 0 -8.974 -1.416 2.840 +M14 O24 O24 O O 0 -9.446 -1.277 0.455 +M14 O25 O25 O O 0 -9.339 0.763 1.815 +M14 CL2 CL2 CL CL 0 -4.484 -1.605 -1.579 +M14 C27 C27 C CSP 0 8.866 -0.203 0.462 +M14 N28 N28 N NSP 0 9.551 -0.900 1.055 +M14 H1 H1 H H 0 -4.464 1.118 2.290 +M14 H2 H2 H H 0 -6.712 0.847 2.717 +M14 H4 H4 H H 0 -7.048 -1.525 -0.541 +M14 H7 H7 H H 0 4.742 -1.589 -1.276 +M14 H9 H9 H H 0 0.975 -2.623 -0.316 +M14 H11 H11 H H 0 2.015 1.291 -0.539 +M14 H13 H13 H H 0 5.745 2.930 -2.201 +M14 H15 H15 H H 0 6.281 -0.322 0.123 +M14 H17 H17 H H 0 9.442 1.964 -0.931 +M14 H20 H20 H H 0 -0.857 1.210 -0.697 +M14 H20A H20A H H 0 -0.061 1.399 0.658 +M14 HN HN H H 0 -2.800 -0.268 -0.466 +M14 HN23 HN23 H H 0 -9.789 -1.585 3.056 +M14 HN2A HN2A H H 0 -8.428 -2.081 2.869 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +M14 C C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(NCH){1|C<3>,2|H<1>} +M14 C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|Cl<1>,1|C<3>,1|S<4>} +M14 C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +M14 C3 C[6a](C[6a]C[6a]H)2(SNOO){1|Cl<1>,1|C<3>,1|H<1>} +M14 C4 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +M14 C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(Cl){1|C<3>,1|H<1>,1|S<4>} +M14 C6 C[6a](C[6a]C[6a]H)2(OC[6a]){1|Cl<1>,1|C<3>,1|O<2>} +M14 C7 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +M14 C8 C[6a](C[6a]C[6a]H)2(Cl){1|C<3>,2|O<2>} +M14 C9 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +M14 C10 C[6a](C[6a]C[6a]H)2(OC){1|Cl<1>,1|C<3>,1|O<2>} +M14 C11 C[6a](C[6a]C[6a]O)2(H){1|C<3>,2|H<1>} +M14 C12 C[6a](C[6a]C[6a]H)2(Cl){1|C<2>,1|C<3>,1|O<2>} +M14 C13 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +M14 C14 C[6a](C[6a]C[6a]H)2(OC[6a]){1|Cl<1>,1|C<2>,1|C<3>} +M14 C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +M14 C16 C[6a](C[6a]C[6a]H)2(CN){1|Cl<1>,1|C<3>,1|O<2>} +M14 C17 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,2|H<1>} +M14 CL Cl(C[6a]C[6a]2) +M14 O O(C[6a]C[6a]2)2 +M14 CL1 Cl(C[6a]C[6a]2) +M14 O19 O(C[6a]C[6a]2)(CCHH) +M14 C20 C(OC[6a])(CNO)(H)2 +M14 C21 C(NC[6a]H)(CHHO)(O) +M14 N N(C[6a]C[6a]2)(CCO)(H) +M14 O22 O(CCN) +M14 S S(C[6a]C[6a]2)(NHH)(O)2 +M14 N23 N(SC[6a]OO)(H)2 +M14 O24 O(SC[6a]NO) +M14 O25 O(SC[6a]NO) +M14 CL2 Cl(C[6a]C[6a]2) +M14 C27 C(C[6a]C[6a]2)(N) +M14 N28 N(CC[6a]) +M14 H1 H(C[6a]C[6a]2) +M14 H2 H(C[6a]C[6a]2) +M14 H4 H(C[6a]C[6a]2) +M14 H7 H(C[6a]C[6a]2) +M14 H9 H(C[6a]C[6a]2) +M14 H11 H(C[6a]C[6a]2) +M14 H13 H(C[6a]C[6a]2) +M14 H15 H(C[6a]C[6a]2) +M14 H17 H(C[6a]C[6a]2) +M14 H20 H(CCHO) +M14 H20A H(CCHO) +M14 HN H(NC[6a]C) +M14 HN23 H(NHS) +M14 HN2A H(NHS) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -M14 C C1 DOUBLE y 1.388 0.0100 1.388 0.0100 -M14 C C5 SINGLE y 1.392 0.0100 1.392 0.0100 -M14 C N SINGLE n 1.416 0.0106 1.416 0.0106 -M14 C1 C2 SINGLE y 1.380 0.0100 1.380 0.0100 -M14 C2 C3 DOUBLE y 1.384 0.0100 1.384 0.0100 -M14 C3 C4 SINGLE y 1.385 0.0100 1.385 0.0100 -M14 C3 S SINGLE n 1.766 0.0100 1.766 0.0100 -M14 C4 C5 DOUBLE y 1.371 0.0109 1.371 0.0109 -M14 C5 CL2 SINGLE n 1.729 0.0100 1.729 0.0100 -M14 C6 C7 DOUBLE y 1.377 0.0108 1.377 0.0108 -M14 C6 C11 SINGLE y 1.381 0.0100 1.381 0.0100 -M14 C6 O SINGLE n 1.390 0.0110 1.390 0.0110 -M14 C7 C8 SINGLE y 1.381 0.0107 1.381 0.0107 -M14 C8 C9 DOUBLE y 1.381 0.0107 1.381 0.0107 -M14 C8 CL1 SINGLE n 1.741 0.0100 1.741 0.0100 -M14 C9 C10 SINGLE y 1.393 0.0100 1.393 0.0100 -M14 C10 C11 DOUBLE y 1.387 0.0100 1.387 0.0100 -M14 C10 O19 SINGLE n 1.369 0.0100 1.369 0.0100 -M14 C12 C13 DOUBLE y 1.381 0.0107 1.381 0.0107 -M14 C12 C17 SINGLE y 1.380 0.0117 1.380 0.0117 -M14 C12 CL SINGLE n 1.741 0.0100 1.741 0.0100 -M14 C13 C14 SINGLE y 1.377 0.0108 1.377 0.0108 -M14 C14 C15 DOUBLE y 1.385 0.0100 1.385 0.0100 -M14 C14 O SINGLE n 1.390 0.0110 1.390 0.0110 -M14 C15 C16 SINGLE y 1.393 0.0100 1.393 0.0100 -M14 C16 C17 DOUBLE y 1.391 0.0100 1.391 0.0100 -M14 C16 C27 SINGLE n 1.441 0.0104 1.441 0.0104 -M14 O19 C20 SINGLE n 1.424 0.0100 1.424 0.0100 -M14 C20 C21 SINGLE n 1.508 0.0100 1.508 0.0100 -M14 C21 N SINGLE n 1.343 0.0100 1.343 0.0100 -M14 C21 O22 DOUBLE n 1.223 0.0100 1.223 0.0100 -M14 S N23 SINGLE n 1.603 0.0110 1.603 0.0110 -M14 S O24 DOUBLE n 1.433 0.0100 1.433 0.0100 -M14 S O25 DOUBLE n 1.433 0.0100 1.433 0.0100 -M14 C27 N28 TRIPLE n 1.149 0.0200 1.149 0.0200 -M14 C1 H1 SINGLE n 1.082 0.0130 0.942 0.0186 -M14 C2 H2 SINGLE n 1.082 0.0130 0.941 0.0197 -M14 C4 H4 SINGLE n 1.082 0.0130 0.940 0.0115 -M14 C7 H7 SINGLE n 1.082 0.0130 0.947 0.0100 -M14 C9 H9 SINGLE n 1.082 0.0130 0.947 0.0100 -M14 C11 H11 SINGLE n 1.082 0.0130 0.944 0.0200 -M14 C13 H13 SINGLE n 1.082 0.0130 0.947 0.0100 -M14 C15 H15 SINGLE n 1.082 0.0130 0.940 0.0117 -M14 C17 H17 SINGLE n 1.082 0.0130 0.938 0.0130 -M14 C20 H20 SINGLE n 1.089 0.0100 0.977 0.0137 -M14 C20 H20A SINGLE n 1.089 0.0100 0.977 0.0137 -M14 N HN SINGLE n 1.016 0.0100 0.874 0.0200 -M14 N23 HN23 SINGLE n 1.036 0.0160 0.869 0.0200 -M14 N23 HN2A SINGLE n 1.036 0.0160 0.869 0.0200 +M14 C C1 DOUBLE y 1.387 0.0100 1.387 0.0100 +M14 C C5 SINGLE y 1.392 0.0100 1.392 0.0100 +M14 C N SINGLE n 1.414 0.0104 1.414 0.0104 +M14 C1 C2 SINGLE y 1.380 0.0100 1.380 0.0100 +M14 C2 C3 DOUBLE y 1.387 0.0100 1.387 0.0100 +M14 C3 C4 SINGLE y 1.391 0.0100 1.391 0.0100 +M14 C3 S SINGLE n 1.767 0.0100 1.767 0.0100 +M14 C4 C5 DOUBLE y 1.384 0.0100 1.384 0.0100 +M14 C5 CL2 SINGLE n 1.734 0.0100 1.734 0.0100 +M14 C6 C7 DOUBLE y 1.386 0.0100 1.386 0.0100 +M14 C6 C11 SINGLE y 1.380 0.0100 1.380 0.0100 +M14 C6 O SINGLE n 1.391 0.0148 1.391 0.0148 +M14 C7 C8 SINGLE y 1.379 0.0100 1.379 0.0100 +M14 C8 C9 DOUBLE y 1.379 0.0100 1.379 0.0100 +M14 C8 CL1 SINGLE n 1.741 0.0122 1.741 0.0122 +M14 C9 C10 SINGLE y 1.391 0.0131 1.391 0.0131 +M14 C10 C11 DOUBLE y 1.387 0.0100 1.387 0.0100 +M14 C10 O19 SINGLE n 1.369 0.0100 1.369 0.0100 +M14 C12 C13 DOUBLE y 1.379 0.0100 1.379 0.0100 +M14 C12 C17 SINGLE y 1.380 0.0100 1.380 0.0100 +M14 C12 CL SINGLE n 1.741 0.0122 1.741 0.0122 +M14 C13 C14 SINGLE y 1.386 0.0100 1.386 0.0100 +M14 C14 C15 DOUBLE y 1.384 0.0100 1.384 0.0100 +M14 C14 O SINGLE n 1.391 0.0148 1.391 0.0148 +M14 C15 C16 SINGLE y 1.391 0.0115 1.391 0.0115 +M14 C16 C17 DOUBLE y 1.391 0.0100 1.391 0.0100 +M14 C16 C27 SINGLE n 1.441 0.0105 1.441 0.0105 +M14 O19 C20 SINGLE n 1.424 0.0100 1.424 0.0100 +M14 C20 C21 SINGLE n 1.509 0.0100 1.509 0.0100 +M14 C21 N SINGLE n 1.343 0.0100 1.343 0.0100 +M14 C21 O22 DOUBLE n 1.223 0.0100 1.223 0.0100 +M14 S N23 SINGLE n 1.602 0.0108 1.602 0.0108 +M14 S O24 DOUBLE n 1.426 0.0100 1.426 0.0100 +M14 S O25 DOUBLE n 1.426 0.0100 1.426 0.0100 +M14 C27 N28 TRIPLE n 1.143 0.0104 1.143 0.0104 +M14 C1 H1 SINGLE n 1.085 0.0150 0.942 0.0189 +M14 C2 H2 SINGLE n 1.085 0.0150 0.937 0.0168 +M14 C4 H4 SINGLE n 1.085 0.0150 0.944 0.0200 +M14 C7 H7 SINGLE n 1.085 0.0150 0.940 0.0142 +M14 C9 H9 SINGLE n 1.085 0.0150 0.940 0.0142 +M14 C11 H11 SINGLE n 1.085 0.0150 0.945 0.0200 +M14 C13 H13 SINGLE n 1.085 0.0150 0.940 0.0142 +M14 C15 H15 SINGLE n 1.085 0.0150 0.944 0.0200 +M14 C17 H17 SINGLE n 1.085 0.0150 0.940 0.0158 +M14 C20 H20 SINGLE n 1.092 0.0100 0.977 0.0126 +M14 C20 H20A SINGLE n 1.092 0.0100 0.977 0.0126 +M14 N HN SINGLE n 1.013 0.0120 0.879 0.0200 +M14 N23 HN23 SINGLE n 1.018 0.0520 0.860 0.0200 +M14 N23 HN2A SINGLE n 1.018 0.0520 0.860 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -134,84 +187,85 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -M14 C1 C C5 118.251 1.50 -M14 C1 C N 121.958 1.50 -M14 C5 C N 119.791 1.50 -M14 C C1 C2 120.168 1.50 -M14 C C1 H1 119.716 1.50 -M14 C2 C1 H1 120.116 1.50 -M14 C1 C2 C3 120.076 1.50 -M14 C1 C2 H2 119.816 1.50 -M14 C3 C2 H2 120.107 1.50 -M14 C2 C3 C4 120.513 1.50 -M14 C2 C3 S 119.833 1.50 -M14 C4 C3 S 119.654 1.50 -M14 C3 C4 C5 120.573 1.50 -M14 C3 C4 H4 119.955 1.50 -M14 C5 C4 H4 119.473 1.50 -M14 C C5 C4 120.420 1.59 -M14 C C5 CL2 119.936 1.50 -M14 C4 C5 CL2 119.644 1.50 -M14 C7 C6 C11 120.531 1.50 -M14 C7 C6 O 119.456 3.00 -M14 C11 C6 O 120.014 3.00 -M14 C6 C7 C8 119.997 1.50 -M14 C6 C7 H7 119.817 1.50 -M14 C8 C7 H7 120.186 1.50 -M14 C7 C8 C9 121.394 1.50 -M14 C7 C8 CL1 119.303 1.50 -M14 C9 C8 CL1 119.303 1.50 -M14 C8 C9 C10 118.806 1.50 -M14 C8 C9 H9 120.469 1.50 -M14 C10 C9 H9 120.725 1.50 -M14 C9 C10 C11 120.531 1.50 -M14 C9 C10 O19 119.079 3.00 -M14 C11 C10 O19 120.390 3.00 -M14 C6 C11 C10 118.741 1.50 -M14 C6 C11 H11 121.053 1.50 -M14 C10 C11 H11 120.205 1.50 -M14 C13 C12 C17 121.078 1.50 -M14 C13 C12 CL 119.177 1.50 -M14 C17 C12 CL 119.745 1.50 -M14 C12 C13 C14 119.681 1.50 -M14 C12 C13 H13 120.344 1.50 -M14 C14 C13 H13 119.975 1.50 -M14 C13 C14 C15 120.215 1.50 -M14 C13 C14 O 120.425 3.00 -M14 C15 C14 O 119.360 3.00 -M14 C14 C15 C16 120.125 1.50 -M14 C14 C15 H15 119.808 1.50 -M14 C16 C15 H15 120.067 1.50 -M14 C15 C16 C17 119.359 1.50 -M14 C15 C16 C27 119.989 1.50 -M14 C17 C16 C27 120.652 1.50 -M14 C12 C17 C16 119.541 1.50 -M14 C12 C17 H17 120.009 1.50 -M14 C16 C17 H17 120.450 1.50 -M14 C6 O C14 119.193 2.13 -M14 C10 O19 C20 118.110 1.50 -M14 O19 C20 C21 110.076 2.15 -M14 O19 C20 H20 109.578 1.50 -M14 O19 C20 H20A 109.578 1.50 -M14 C21 C20 H20 109.457 1.50 -M14 C21 C20 H20A 109.457 1.50 -M14 H20 C20 H20A 108.122 1.50 -M14 C20 C21 N 115.820 1.80 -M14 C20 C21 O22 119.355 1.55 -M14 N C21 O22 124.825 1.50 -M14 C N C21 126.875 2.00 -M14 C N HN 116.901 1.96 -M14 C21 N HN 116.224 1.51 -M14 C3 S N23 108.480 1.50 -M14 C3 S O24 107.472 1.50 -M14 C3 S O25 107.472 1.50 -M14 N23 S O24 107.154 1.50 -M14 N23 S O25 107.154 1.50 -M14 O24 S O25 118.954 1.50 -M14 S N23 HN23 113.070 3.00 -M14 S N23 HN2A 113.070 3.00 -M14 HN23 N23 HN2A 115.993 3.00 -M14 C16 C27 N28 177.968 1.50 +M14 C1 C C5 118.383 1.50 +M14 C1 C N 121.832 1.50 +M14 C5 C N 119.785 1.50 +M14 C C1 C2 120.395 1.50 +M14 C C1 H1 119.590 1.50 +M14 C2 C1 H1 120.015 1.50 +M14 C1 C2 C3 120.249 1.50 +M14 C1 C2 H2 119.775 1.50 +M14 C3 C2 H2 119.976 1.50 +M14 C2 C3 C4 120.773 1.50 +M14 C2 C3 S 119.569 1.50 +M14 C4 C3 S 119.658 2.37 +M14 C3 C4 C5 119.502 1.50 +M14 C3 C4 H4 121.072 3.00 +M14 C5 C4 H4 119.427 1.50 +M14 C C5 C4 120.698 2.48 +M14 C C5 CL2 119.998 1.50 +M14 C4 C5 CL2 119.304 1.50 +M14 C7 C6 C11 120.404 1.50 +M14 C7 C6 O 120.310 3.00 +M14 C11 C6 O 119.286 3.00 +M14 C6 C7 C8 119.711 1.50 +M14 C6 C7 H7 120.270 1.50 +M14 C8 C7 H7 120.018 1.50 +M14 C7 C8 C9 121.301 1.50 +M14 C7 C8 CL1 119.349 1.50 +M14 C9 C8 CL1 119.349 1.50 +M14 C8 C9 C10 118.468 1.50 +M14 C8 C9 H9 120.797 1.50 +M14 C10 C9 H9 120.735 1.50 +M14 C9 C10 C11 121.553 1.50 +M14 C9 C10 O19 118.753 3.00 +M14 C11 C10 O19 119.694 3.00 +M14 C6 C11 C10 118.563 1.50 +M14 C6 C11 H11 121.148 1.50 +M14 C10 C11 H11 120.289 1.50 +M14 C13 C12 C17 122.488 1.50 +M14 C13 C12 CL 118.443 1.50 +M14 C17 C12 CL 119.069 1.50 +M14 C12 C13 C14 119.343 1.50 +M14 C12 C13 H13 120.202 1.50 +M14 C14 C13 H13 120.455 1.50 +M14 C13 C14 C15 120.036 1.50 +M14 C13 C14 O 120.159 3.00 +M14 C15 C14 O 119.806 3.00 +M14 C14 C15 C16 119.801 1.50 +M14 C14 C15 H15 120.053 1.50 +M14 C16 C15 H15 120.145 1.50 +M14 C15 C16 C17 119.204 1.50 +M14 C15 C16 C27 120.249 1.50 +M14 C17 C16 C27 120.547 1.50 +M14 C12 C17 C16 119.127 1.50 +M14 C12 C17 H17 120.062 1.50 +M14 C16 C17 H17 120.810 1.50 +M14 C6 O C14 118.709 3.00 +M14 C10 O19 C20 117.636 1.77 +M14 O19 C20 C21 109.987 3.00 +M14 O19 C20 H20 109.547 1.50 +M14 O19 C20 H20A 109.547 1.50 +M14 C21 C20 H20 109.547 1.50 +M14 C21 C20 H20A 109.547 1.50 +M14 H20 C20 H20A 108.228 1.50 +M14 C20 C21 N 115.551 2.53 +M14 C20 C21 O22 119.575 2.46 +M14 N C21 O22 124.874 1.50 +M14 C N C21 127.038 3.00 +M14 C N HN 116.782 3.00 +M14 C21 N HN 116.179 3.00 +M14 C3 S N23 108.409 1.50 +M14 C3 S O24 107.403 1.50 +M14 C3 S O25 107.403 1.50 +M14 N23 S O24 107.150 1.50 +M14 N23 S O25 107.150 1.50 +M14 O24 S O25 119.006 1.50 +M14 S N23 HN23 113.417 3.00 +M14 S N23 HN2A 113.417 3.00 +M14 HN23 N23 HN2A 116.246 3.00 +M14 C16 C27 N28 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -222,34 +276,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -M14 const_43 N C C1 C2 180.000 10.0 2 -M14 sp2_sp2_1 C1 C N C21 180.000 5.0 2 -M14 const_64 N C C5 CL2 0.000 10.0 2 -M14 const_19 O19 C10 C11 C6 180.000 10.0 2 -M14 sp2_sp2_7 C9 C10 O19 C20 180.000 5.0 2 -M14 const_23 CL C12 C13 C14 180.000 10.0 2 -M14 const_71 CL C12 C17 C16 180.000 10.0 2 -M14 const_26 C12 C13 C14 O 180.000 10.0 2 -M14 const_31 O C14 C15 C16 180.000 10.0 2 -M14 sp2_sp2_9 C13 C14 O C6 180.000 5.0 2 -M14 const_34 C14 C15 C16 C27 180.000 10.0 2 -M14 const_39 C27 C16 C17 C12 180.000 10.0 2 -M14 other_tor_1 N28 C27 C16 C15 90.000 10.0 1 -M14 const_45 C C1 C2 C3 0.000 10.0 2 -M14 sp3_sp3_1 C21 C20 O19 C10 180.000 10.0 3 -M14 sp2_sp3_8 N C21 C20 O19 120.000 10.0 6 -M14 sp2_sp2_11 C20 C21 N C 180.000 5.0 2 -M14 sp3_sp3_5 HN23 N23 S O24 -60.000 10.0 3 -M14 const_50 C1 C2 C3 S 180.000 10.0 2 -M14 sp2_sp3_3 C2 C3 S N23 30.000 10.0 6 -M14 const_55 S C3 C4 C5 180.000 10.0 2 -M14 const_58 C3 C4 C5 CL2 180.000 10.0 2 -M14 const_66 C10 C11 C6 O 180.000 10.0 2 -M14 sp2_sp2_5 C7 C6 O C14 180.000 5.0 2 -M14 const_sp2_sp2_3 O C6 C7 C8 180.000 5.0 2 -M14 const_sp2_sp2_6 C6 C7 C8 CL1 180.000 5.0 2 -M14 const_11 CL1 C8 C9 C10 180.000 10.0 2 -M14 const_15 O19 C10 C9 C8 180.000 10.0 2 +M14 const_0 N C C1 C2 180.000 0.0 1 +M14 sp2_sp2_1 C1 C N C21 180.000 5.0 2 +M14 const_1 N C C5 CL2 0.000 0.0 1 +M14 const_2 O19 C10 C11 C6 180.000 0.0 1 +M14 sp2_sp2_2 C9 C10 O19 C20 180.000 5.0 2 +M14 const_3 CL C12 C13 C14 180.000 0.0 1 +M14 const_4 CL C12 C17 C16 180.000 0.0 1 +M14 const_5 C12 C13 C14 O 180.000 0.0 1 +M14 const_6 O C14 C15 C16 180.000 0.0 1 +M14 sp2_sp2_3 C13 C14 O C6 180.000 5.0 2 +M14 const_7 C14 C15 C16 C27 180.000 0.0 1 +M14 const_8 C27 C16 C17 C12 180.000 0.0 1 +M14 const_9 C C1 C2 C3 0.000 0.0 1 +M14 sp2_sp3_1 C21 C20 O19 C10 180.000 20.0 3 +M14 sp2_sp3_2 N C21 C20 O19 120.000 20.0 6 +M14 sp2_sp2_4 C20 C21 N C 180.000 5.0 2 +M14 sp3_sp3_1 HN23 N23 S O24 -60.000 10.0 3 +M14 const_10 C1 C2 C3 S 180.000 0.0 1 +M14 sp2_sp3_3 C2 C3 S N23 30.000 20.0 6 +M14 const_11 S C3 C4 C5 180.000 0.0 1 +M14 const_12 C3 C4 C5 CL2 180.000 0.0 1 +M14 const_13 C10 C11 C6 O 180.000 0.0 1 +M14 sp2_sp2_5 C7 C6 O C14 180.000 5.0 2 +M14 const_14 O C6 C7 C8 180.000 0.0 1 +M14 const_15 C6 C7 C8 CL1 180.000 0.0 1 +M14 const_16 CL1 C8 C9 C10 180.000 0.0 1 +M14 const_17 O19 C10 C9 C8 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -258,75 +312,102 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -M14 chir_1 S O24 O25 N23 both +M14 chir_1 S O24 O25 N23 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -M14 plan-1 C 0.020 -M14 plan-1 C1 0.020 -M14 plan-1 C2 0.020 -M14 plan-1 C3 0.020 -M14 plan-1 C4 0.020 -M14 plan-1 C5 0.020 -M14 plan-1 CL2 0.020 -M14 plan-1 H1 0.020 -M14 plan-1 H2 0.020 -M14 plan-1 H4 0.020 -M14 plan-1 N 0.020 -M14 plan-1 S 0.020 -M14 plan-2 C10 0.020 -M14 plan-2 C11 0.020 -M14 plan-2 C6 0.020 -M14 plan-2 C7 0.020 -M14 plan-2 C8 0.020 -M14 plan-2 C9 0.020 -M14 plan-2 CL1 0.020 -M14 plan-2 H11 0.020 -M14 plan-2 H7 0.020 -M14 plan-2 H9 0.020 -M14 plan-2 O 0.020 -M14 plan-2 O19 0.020 -M14 plan-3 C12 0.020 -M14 plan-3 C13 0.020 -M14 plan-3 C14 0.020 -M14 plan-3 C15 0.020 -M14 plan-3 C16 0.020 -M14 plan-3 C17 0.020 -M14 plan-3 C27 0.020 -M14 plan-3 CL 0.020 -M14 plan-3 H13 0.020 -M14 plan-3 H15 0.020 -M14 plan-3 H17 0.020 -M14 plan-3 O 0.020 -M14 plan-4 C20 0.020 -M14 plan-4 C21 0.020 -M14 plan-4 N 0.020 -M14 plan-4 O22 0.020 -M14 plan-5 C 0.020 -M14 plan-5 C21 0.020 -M14 plan-5 HN 0.020 -M14 plan-5 N 0.020 +M14 plan-1 C 0.020 +M14 plan-1 C1 0.020 +M14 plan-1 C2 0.020 +M14 plan-1 C3 0.020 +M14 plan-1 C4 0.020 +M14 plan-1 C5 0.020 +M14 plan-1 CL2 0.020 +M14 plan-1 H1 0.020 +M14 plan-1 H2 0.020 +M14 plan-1 H4 0.020 +M14 plan-1 N 0.020 +M14 plan-1 S 0.020 +M14 plan-2 C10 0.020 +M14 plan-2 C11 0.020 +M14 plan-2 C6 0.020 +M14 plan-2 C7 0.020 +M14 plan-2 C8 0.020 +M14 plan-2 C9 0.020 +M14 plan-2 CL1 0.020 +M14 plan-2 H11 0.020 +M14 plan-2 H7 0.020 +M14 plan-2 H9 0.020 +M14 plan-2 O 0.020 +M14 plan-2 O19 0.020 +M14 plan-3 C12 0.020 +M14 plan-3 C13 0.020 +M14 plan-3 C14 0.020 +M14 plan-3 C15 0.020 +M14 plan-3 C16 0.020 +M14 plan-3 C17 0.020 +M14 plan-3 C27 0.020 +M14 plan-3 CL 0.020 +M14 plan-3 H13 0.020 +M14 plan-3 H15 0.020 +M14 plan-3 H17 0.020 +M14 plan-3 O 0.020 +M14 plan-4 C20 0.020 +M14 plan-4 C21 0.020 +M14 plan-4 N 0.020 +M14 plan-4 O22 0.020 +M14 plan-5 C 0.020 +M14 plan-5 C21 0.020 +M14 plan-5 HN 0.020 +M14 plan-5 N 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +M14 ring-1 C YES +M14 ring-1 C1 YES +M14 ring-1 C2 YES +M14 ring-1 C3 YES +M14 ring-1 C4 YES +M14 ring-1 C5 YES +M14 ring-2 C6 YES +M14 ring-2 C7 YES +M14 ring-2 C8 YES +M14 ring-2 C9 YES +M14 ring-2 C10 YES +M14 ring-2 C11 YES +M14 ring-3 C12 YES +M14 ring-3 C13 YES +M14 ring-3 C14 YES +M14 ring-3 C15 YES +M14 ring-3 C16 YES +M14 ring-3 C17 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -M14 SMILES ACDLabs 10.04 Clc3cc(ccc3NC(=O)COc2cc(Oc1cc(C#N)cc(Cl)c1)cc(Cl)c2)S(=O)(=O)N -M14 SMILES_CANONICAL CACTVS 3.341 N[S](=O)(=O)c1ccc(NC(=O)COc2cc(Cl)cc(Oc3cc(Cl)cc(c3)C#N)c2)c(Cl)c1 -M14 SMILES CACTVS 3.341 N[S](=O)(=O)c1ccc(NC(=O)COc2cc(Cl)cc(Oc3cc(Cl)cc(c3)C#N)c2)c(Cl)c1 -M14 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1S(=O)(=O)N)Cl)NC(=O)COc2cc(cc(c2)Cl)Oc3cc(cc(c3)Cl)C#N -M14 SMILES "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1S(=O)(=O)N)Cl)NC(=O)COc2cc(cc(c2)Cl)Oc3cc(cc(c3)Cl)C#N -M14 InChI InChI 1.03 InChI=1S/C21H14Cl3N3O5S/c22-13-3-12(10-25)4-16(6-13)32-17-7-14(23)5-15(8-17)31-11-21(28)27-20-2-1-18(9-19(20)24)33(26,29)30/h1-9H,11H2,(H,27,28)(H2,26,29,30) -M14 InChIKey InChI 1.03 GYBNBRVJAPRVLI-UHFFFAOYSA-N +M14 SMILES ACDLabs 10.04 "Clc3cc(ccc3NC(=O)COc2cc(Oc1cc(C#N)cc(Cl)c1)cc(Cl)c2)S(=O)(=O)N" +M14 SMILES_CANONICAL CACTVS 3.341 "N[S](=O)(=O)c1ccc(NC(=O)COc2cc(Cl)cc(Oc3cc(Cl)cc(c3)C#N)c2)c(Cl)c1" +M14 SMILES CACTVS 3.341 "N[S](=O)(=O)c1ccc(NC(=O)COc2cc(Cl)cc(Oc3cc(Cl)cc(c3)C#N)c2)c(Cl)c1" +M14 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1S(=O)(=O)N)Cl)NC(=O)COc2cc(cc(c2)Cl)Oc3cc(cc(c3)Cl)C#N" +M14 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1S(=O)(=O)N)Cl)NC(=O)COc2cc(cc(c2)Cl)Oc3cc(cc(c3)Cl)C#N" +M14 InChI InChI 1.03 "InChI=1S/C21H14Cl3N3O5S/c22-13-3-12(10-25)4-16(6-13)32-17-7-14(23)5-15(8-17)31-11-21(28)27-20-2-1-18(9-19(20)24)33(26,29)30/h1-9H,11H2,(H,27,28)(H2,26,29,30)" +M14 InChIKey InChI 1.03 GYBNBRVJAPRVLI-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -M14 acedrg 243 "dictionary generator" -M14 acedrg_database 11 "data source" -M14 rdkit 2017.03.2 "Chemoinformatics tool" -M14 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +M14 acedrg 326 "dictionary generator" +M14 acedrg_database 12 "data source" +M14 rdkit 2023.03.3 "Chemoinformatics tool" +M14 servalcat 0.4.120 'optimization tool' diff --git a/m/M22.cif b/m/M22.cif index b32df9da1..ea2e05af2 100644 --- a/m/M22.cif +++ b/m/M22.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,114 +7,162 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -M22 M22 3-chloro-5-[2-chloro-5-(1H-indazol-3-ylmethoxy)phenoxy]benzonitrile NON-POLYMER 41 28 . -# +M22 M22 "3-chloro-5-[2-chloro-5-(1H-indazol-3-ylmethoxy)phenoxy]benzonitrile" NON-POLYMER 41 28 . + data_comp_M22 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -M22 C C CR6 0 10.687 12.374 15.917 -M22 C1 C CR6 0 11.680 12.971 15.156 -M22 C2 C CR16 0 11.411 13.511 13.910 -M22 C3 C CR16 0 10.128 13.451 13.403 -M22 C4 C CR6 0 9.115 12.859 14.148 -M22 C5 C CR16 0 9.399 12.305 15.396 -M22 C6 C CR16 0 9.459 12.945 18.656 -M22 C7 C CR6 0 10.144 11.824 18.225 -M22 C8 C CR16 0 9.962 10.607 18.871 -M22 C9 C CR6 0 9.082 10.507 19.951 -M22 C10 C CR16 0 8.389 11.639 20.378 -M22 C11 C CR6 0 8.583 12.845 19.725 -M22 O O O2 0 11.041 11.846 17.158 -M22 CL CL CL 0 7.721 14.262 20.253 -M22 O12 O O2 0 7.877 12.846 13.533 -M22 C13 C CH2 0 6.663 12.803 14.327 -M22 C14 C CR5 0 6.281 11.379 14.514 -M22 N N NRD5 0 6.096 10.534 13.508 -M22 N15 N NR5 0 5.776 9.330 14.047 -M22 C16 C CR56 0 6.087 10.711 15.754 -M22 C17 C CR56 0 5.760 9.389 15.398 -M22 C18 C CR16 0 5.487 8.411 16.365 -M22 C19 C CR16 0 5.555 8.798 17.689 -M22 C20 C CR16 0 5.881 10.108 18.057 -M22 C21 C CR16 0 6.149 11.073 17.113 -M22 CL2 CL CL 0 13.297 13.055 15.780 -M22 C23 C CSP 0 8.897 9.241 20.613 -M22 N24 N NSP 0 8.757 8.250 21.178 -M22 H2 H H 0 12.098 13.916 13.414 -M22 H3 H H 0 9.941 13.818 12.556 -M22 H5 H H 0 8.716 11.901 15.900 -M22 H6 H H 0 9.582 13.774 18.216 -M22 H8 H H 0 10.433 9.849 18.578 -M22 H10 H H 0 7.794 11.588 21.101 -M22 H13 H H 0 5.937 13.283 13.860 -M22 H13A H H 0 6.802 13.234 15.205 -M22 HN15 H H 0 5.612 8.638 13.535 -M22 H18 H H 0 5.269 7.533 16.124 -M22 H19 H H 0 5.377 8.163 18.360 -M22 H20 H H 0 5.917 10.334 18.973 -M22 H21 H H 0 6.366 11.947 17.371 +M22 C C C CR6 0 10.607 12.401 15.972 +M22 C1 C1 C CR6 0 11.664 12.746 15.139 +M22 C2 C2 C CR16 0 11.452 13.240 13.874 +M22 C3 C3 C CR16 0 10.165 13.327 13.382 +M22 C4 C4 C CR6 0 9.095 12.940 14.172 +M22 C5 C5 C CR16 0 9.323 12.443 15.451 +M22 C6 C6 C CR16 0 9.145 12.807 18.663 +M22 C7 C7 C CR6 0 10.117 11.866 18.346 +M22 C8 C8 C CR16 0 10.249 10.732 19.133 +M22 C9 C9 C CR6 0 9.456 10.557 20.265 +M22 C10 C10 C CR16 0 8.507 11.518 20.597 +M22 C11 C11 C CR6 0 8.374 12.627 19.790 +M22 O O O O 0 10.967 11.872 17.222 +M22 CL CL CL CL 0 7.190 13.838 20.195 +M22 O12 O12 O O 0 7.849 13.063 13.586 +M22 C13 C13 C CH2 0 6.545 12.835 14.151 +M22 C14 C14 C CR5 0 6.306 11.381 14.377 +M22 N N N N20 0 6.262 10.509 13.380 +M22 N15 N15 N NH1 0 6.035 9.288 13.943 +M22 C16 C16 C CR56 0 6.106 10.717 15.624 +M22 C17 C17 C CR56 0 5.935 9.364 15.295 +M22 C18 C18 C CR16 0 5.710 8.384 16.269 +M22 C19 C19 C CR16 0 5.667 8.807 17.579 +M22 C20 C20 C CR16 0 5.835 10.148 17.923 +M22 C21 C21 C CR16 0 6.053 11.112 16.970 +M22 CL2 CL2 CL CL 0 13.284 12.651 15.751 +M22 C23 C23 C CSP 0 9.623 9.385 21.086 +M22 N24 N24 N NSP 0 9.754 8.453 21.735 +M22 H2 H2 H H 0 12.180 13.506 13.345 +M22 H3 H3 H H 0 10.016 13.658 12.514 +M22 H5 H5 H H 0 8.604 12.181 15.985 +M22 H6 H6 H H 0 9.038 13.580 18.139 +M22 H8 H8 H H 0 10.893 10.080 18.908 +M22 H10 H10 H H 0 7.964 11.419 21.358 +M22 H13 H13 H H 0 5.860 13.185 13.548 +M22 H13A H13A H H 0 6.467 13.313 15.000 +M22 HN15 HN15 H H 0 5.969 8.571 13.464 +M22 H18 H18 H H 0 5.598 7.480 16.042 +M22 H19 H19 H H 0 5.518 8.174 18.259 +M22 H20 H20 H H 0 5.797 10.398 18.831 +M22 H21 H21 H H 0 6.165 12.009 17.214 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +M22 C C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(OC[6a]){1|C<3>,1|H<1>,1|O<2>} +M22 C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(Cl){1|C<3>,2|H<1>} +M22 C2 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,2|O<2>} +M22 C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|Cl<1>,1|C<3>,1|H<1>} +M22 C4 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|H<1>,1|O<2>} +M22 C5 C[6a](C[6a]C[6a]O)2(H){1|Cl<1>,1|C<3>,1|H<1>} +M22 C6 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +M22 C7 C[6a](C[6a]C[6a]H)2(OC[6a]){1|Cl<1>,1|C<2>,1|C<3>} +M22 C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +M22 C9 C[6a](C[6a]C[6a]H)2(CN){1|Cl<1>,1|C<3>,1|O<2>} +M22 C10 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,2|H<1>} +M22 C11 C[6a](C[6a]C[6a]H)2(Cl){1|C<2>,1|C<3>,1|O<2>} +M22 O O(C[6a]C[6a]2)2 +M22 CL Cl(C[6a]C[6a]2) +M22 O12 O(C[6a]C[6a]2)(CC[5a]HH) +M22 C13 C(C[5a]C[5a,6a]N[5a])(OC[6a])(H)2 +M22 C14 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CHHO){2|C<3>,2|H<1>} +M22 N N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){2|C<3>} +M22 N15 N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>} +M22 C16 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<3>,3|H<1>} +M22 C17 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]H){1|C<3>,1|C<4>,2|H<1>} +M22 C18 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +M22 C19 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +M22 C20 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +M22 C21 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|N<3>} +M22 CL2 Cl(C[6a]C[6a]2) +M22 C23 C(C[6a]C[6a]2)(N) +M22 N24 N(CC[6a]) +M22 H2 H(C[6a]C[6a]2) +M22 H3 H(C[6a]C[6a]2) +M22 H5 H(C[6a]C[6a]2) +M22 H6 H(C[6a]C[6a]2) +M22 H8 H(C[6a]C[6a]2) +M22 H10 H(C[6a]C[6a]2) +M22 H13 H(CC[5a]HO) +M22 H13A H(CC[5a]HO) +M22 HN15 H(N[5a]C[5a,6a]N[5a]) +M22 H18 H(C[6a]C[5a,6a]C[6a]) +M22 H19 H(C[6a]C[6a]2) +M22 H20 H(C[6a]C[6a]2) +M22 H21 H(C[6a]C[5a,6a]C[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -M22 C C1 DOUBLE y 1.381 0.0100 1.381 0.0100 -M22 C C5 SINGLE y 1.384 0.0100 1.384 0.0100 -M22 C O SINGLE n 1.380 0.0156 1.380 0.0156 -M22 C1 C2 SINGLE y 1.379 0.0134 1.379 0.0134 -M22 C1 CL2 SINGLE n 1.735 0.0101 1.735 0.0101 -M22 C2 C3 DOUBLE y 1.378 0.0100 1.378 0.0100 -M22 C3 C4 SINGLE y 1.386 0.0109 1.386 0.0109 -M22 C4 C5 DOUBLE y 1.387 0.0100 1.387 0.0100 -M22 C4 O12 SINGLE n 1.377 0.0100 1.377 0.0100 -M22 C6 C7 DOUBLE y 1.377 0.0108 1.377 0.0108 -M22 C6 C11 SINGLE y 1.381 0.0107 1.381 0.0107 -M22 C7 C8 SINGLE y 1.385 0.0100 1.385 0.0100 -M22 C7 O SINGLE n 1.390 0.0110 1.390 0.0110 -M22 C8 C9 DOUBLE y 1.393 0.0100 1.393 0.0100 -M22 C9 C10 SINGLE y 1.391 0.0100 1.391 0.0100 -M22 C9 C23 SINGLE n 1.441 0.0104 1.441 0.0104 -M22 C10 C11 DOUBLE y 1.380 0.0117 1.380 0.0117 -M22 C11 CL SINGLE n 1.741 0.0100 1.741 0.0100 -M22 O12 C13 SINGLE n 1.448 0.0100 1.448 0.0100 -M22 C13 C14 SINGLE n 1.486 0.0100 1.486 0.0100 -M22 C14 N DOUBLE y 1.326 0.0100 1.326 0.0100 -M22 C14 C16 SINGLE y 1.423 0.0100 1.423 0.0100 -M22 N N15 SINGLE y 1.356 0.0100 1.356 0.0100 -M22 N15 C17 SINGLE y 1.352 0.0101 1.352 0.0101 -M22 C16 C17 DOUBLE y 1.406 0.0100 1.406 0.0100 -M22 C16 C21 SINGLE y 1.404 0.0100 1.404 0.0100 -M22 C17 C18 SINGLE y 1.400 0.0100 1.400 0.0100 -M22 C18 C19 DOUBLE y 1.377 0.0100 1.377 0.0100 -M22 C19 C20 SINGLE y 1.395 0.0112 1.395 0.0112 -M22 C20 C21 DOUBLE y 1.372 0.0100 1.372 0.0100 -M22 C23 N24 TRIPLE n 1.149 0.0200 1.149 0.0200 -M22 C2 H2 SINGLE n 1.082 0.0130 0.939 0.0155 -M22 C3 H3 SINGLE n 1.082 0.0130 0.942 0.0200 -M22 C5 H5 SINGLE n 1.082 0.0130 0.943 0.0179 -M22 C6 H6 SINGLE n 1.082 0.0130 0.947 0.0100 -M22 C8 H8 SINGLE n 1.082 0.0130 0.940 0.0117 -M22 C10 H10 SINGLE n 1.082 0.0130 0.938 0.0130 -M22 C13 H13 SINGLE n 1.089 0.0100 0.987 0.0141 -M22 C13 H13A SINGLE n 1.089 0.0100 0.987 0.0141 -M22 N15 HN15 SINGLE n 1.016 0.0100 0.876 0.0200 -M22 C18 H18 SINGLE n 1.082 0.0130 0.936 0.0156 -M22 C19 H19 SINGLE n 1.082 0.0130 0.941 0.0181 -M22 C20 H20 SINGLE n 1.082 0.0130 0.944 0.0181 -M22 C21 H21 SINGLE n 1.082 0.0130 0.937 0.0103 +M22 C C1 DOUBLE y 1.389 0.0129 1.389 0.0129 +M22 C C5 SINGLE y 1.383 0.0100 1.383 0.0100 +M22 C O SINGLE n 1.376 0.0185 1.376 0.0185 +M22 C1 C2 SINGLE y 1.375 0.0120 1.375 0.0120 +M22 C1 CL2 SINGLE n 1.734 0.0100 1.734 0.0100 +M22 C2 C3 DOUBLE y 1.380 0.0108 1.380 0.0108 +M22 C3 C4 SINGLE y 1.385 0.0121 1.385 0.0121 +M22 C4 C5 DOUBLE y 1.387 0.0100 1.387 0.0100 +M22 C4 O12 SINGLE n 1.375 0.0100 1.375 0.0100 +M22 C6 C7 DOUBLE y 1.386 0.0100 1.386 0.0100 +M22 C6 C11 SINGLE y 1.379 0.0100 1.379 0.0100 +M22 C7 C8 SINGLE y 1.384 0.0100 1.384 0.0100 +M22 C7 O SINGLE n 1.391 0.0148 1.391 0.0148 +M22 C8 C9 DOUBLE y 1.391 0.0115 1.391 0.0115 +M22 C9 C10 SINGLE y 1.391 0.0100 1.391 0.0100 +M22 C9 C23 SINGLE n 1.441 0.0105 1.441 0.0105 +M22 C10 C11 DOUBLE y 1.380 0.0100 1.380 0.0100 +M22 C11 CL SINGLE n 1.741 0.0122 1.741 0.0122 +M22 O12 C13 SINGLE n 1.426 0.0155 1.426 0.0155 +M22 C13 C14 SINGLE n 1.488 0.0125 1.488 0.0125 +M22 C14 N DOUBLE y 1.329 0.0200 1.329 0.0200 +M22 C14 C16 SINGLE y 1.418 0.0196 1.418 0.0196 +M22 N N15 SINGLE y 1.364 0.0100 1.364 0.0100 +M22 N15 C17 SINGLE y 1.358 0.0100 1.358 0.0100 +M22 C16 C17 DOUBLE y 1.403 0.0100 1.403 0.0100 +M22 C16 C21 SINGLE y 1.403 0.0100 1.403 0.0100 +M22 C17 C18 SINGLE y 1.400 0.0100 1.400 0.0100 +M22 C18 C19 DOUBLE y 1.377 0.0107 1.377 0.0107 +M22 C19 C20 SINGLE y 1.394 0.0120 1.394 0.0120 +M22 C20 C21 DOUBLE y 1.372 0.0100 1.372 0.0100 +M22 C23 N24 TRIPLE n 1.143 0.0104 1.143 0.0104 +M22 C2 H2 SINGLE n 1.085 0.0150 0.939 0.0161 +M22 C3 H3 SINGLE n 1.085 0.0150 0.941 0.0163 +M22 C5 H5 SINGLE n 1.085 0.0150 0.942 0.0186 +M22 C6 H6 SINGLE n 1.085 0.0150 0.940 0.0142 +M22 C8 H8 SINGLE n 1.085 0.0150 0.944 0.0200 +M22 C10 H10 SINGLE n 1.085 0.0150 0.940 0.0158 +M22 C13 H13 SINGLE n 1.092 0.0100 0.977 0.0124 +M22 C13 H13A SINGLE n 1.092 0.0100 0.977 0.0124 +M22 N15 HN15 SINGLE n 1.013 0.0120 0.865 0.0100 +M22 C18 H18 SINGLE n 1.085 0.0150 0.939 0.0177 +M22 C19 H19 SINGLE n 1.085 0.0150 0.941 0.0176 +M22 C20 H20 SINGLE n 1.085 0.0150 0.943 0.0167 +M22 C21 H21 SINGLE n 1.085 0.0150 0.936 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -123,76 +170,77 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -M22 C1 C C5 119.002 1.50 -M22 C1 C O 120.153 2.14 -M22 C5 C O 120.844 3.00 -M22 C C1 C2 121.474 1.50 -M22 C C1 CL2 119.071 1.50 -M22 C2 C1 CL2 119.455 1.50 -M22 C1 C2 C3 119.511 1.50 -M22 C1 C2 H2 120.106 1.50 -M22 C3 C2 H2 120.384 1.50 -M22 C2 C3 C4 119.754 1.50 -M22 C2 C3 H3 119.961 1.50 -M22 C4 C3 H3 120.286 1.50 -M22 C3 C4 C5 120.673 1.50 -M22 C3 C4 O12 120.355 3.00 -M22 C5 C4 O12 118.972 3.00 -M22 C C5 C4 119.586 1.50 -M22 C C5 H5 120.013 1.50 -M22 C4 C5 H5 120.401 1.50 -M22 C7 C6 C11 119.681 1.50 -M22 C7 C6 H6 119.975 1.50 -M22 C11 C6 H6 120.344 1.50 -M22 C6 C7 C8 120.215 1.50 -M22 C6 C7 O 120.425 3.00 -M22 C8 C7 O 119.360 3.00 -M22 C7 C8 C9 120.125 1.50 -M22 C7 C8 H8 119.808 1.50 -M22 C9 C8 H8 120.067 1.50 -M22 C8 C9 C10 119.359 1.50 -M22 C8 C9 C23 119.989 1.50 -M22 C10 C9 C23 120.652 1.50 -M22 C9 C10 C11 119.541 1.50 -M22 C9 C10 H10 120.450 1.50 -M22 C11 C10 H10 120.009 1.50 -M22 C6 C11 C10 121.078 1.50 -M22 C6 C11 CL 119.177 1.50 -M22 C10 C11 CL 119.745 1.50 -M22 C O C7 118.810 1.50 -M22 C4 O12 C13 116.597 1.60 -M22 O12 C13 C14 109.321 2.67 -M22 O12 C13 H13 109.851 1.50 -M22 O12 C13 H13A 109.851 1.50 -M22 C14 C13 H13 109.564 1.50 -M22 C14 C13 H13A 109.564 1.50 -M22 H13 C13 H13A 108.172 1.50 -M22 C13 C14 N 123.516 1.50 -M22 C13 C14 C16 126.210 2.48 -M22 N C14 C16 110.274 1.50 -M22 C14 N N15 106.765 1.50 -M22 N N15 C17 110.770 1.50 -M22 N N15 HN15 121.063 3.00 -M22 C17 N15 HN15 128.167 2.98 -M22 C14 C16 C17 105.146 1.50 -M22 C14 C16 C21 135.336 1.50 -M22 C17 C16 C21 119.518 1.50 -M22 N15 C17 C16 107.045 1.50 -M22 N15 C17 C18 131.092 1.50 -M22 C16 C17 C18 121.863 1.50 -M22 C17 C18 C19 117.274 1.50 -M22 C17 C18 H18 121.368 1.50 -M22 C19 C18 H18 121.357 1.50 -M22 C18 C19 C20 121.849 1.50 -M22 C18 C19 H19 119.021 1.50 -M22 C20 C19 H19 119.130 1.50 -M22 C19 C20 C21 121.433 1.50 -M22 C19 C20 H20 119.206 1.50 -M22 C21 C20 H20 119.361 1.50 -M22 C16 C21 C20 118.062 1.50 -M22 C16 C21 H21 121.128 1.50 -M22 C20 C21 H21 120.810 1.50 -M22 C9 C23 N24 177.968 1.50 +M22 C1 C C5 119.064 1.50 +M22 C1 C O 119.863 3.00 +M22 C5 C O 121.073 3.00 +M22 C C1 C2 121.427 1.50 +M22 C C1 CL2 119.166 1.50 +M22 C2 C1 CL2 119.407 1.50 +M22 C1 C2 C3 119.508 1.50 +M22 C1 C2 H2 120.103 1.50 +M22 C3 C2 H2 120.389 1.50 +M22 C2 C3 C4 119.772 1.50 +M22 C2 C3 H3 120.001 1.50 +M22 C4 C3 H3 120.226 1.50 +M22 C3 C4 C5 120.685 1.50 +M22 C3 C4 O12 119.922 3.00 +M22 C5 C4 O12 119.393 3.00 +M22 C C5 C4 119.544 1.50 +M22 C C5 H5 119.993 1.50 +M22 C4 C5 H5 120.462 1.50 +M22 C7 C6 C11 119.343 1.50 +M22 C7 C6 H6 120.455 1.50 +M22 C11 C6 H6 120.202 1.50 +M22 C6 C7 C8 120.036 1.50 +M22 C6 C7 O 120.159 3.00 +M22 C8 C7 O 119.806 3.00 +M22 C7 C8 C9 119.801 1.50 +M22 C7 C8 H8 120.053 1.50 +M22 C9 C8 H8 120.145 1.50 +M22 C8 C9 C10 119.204 1.50 +M22 C8 C9 C23 120.249 1.50 +M22 C10 C9 C23 120.547 1.50 +M22 C9 C10 C11 119.127 1.50 +M22 C9 C10 H10 120.810 1.50 +M22 C11 C10 H10 120.062 1.50 +M22 C6 C11 C10 122.488 1.50 +M22 C6 C11 CL 118.443 1.50 +M22 C10 C11 CL 119.069 1.50 +M22 C O C7 118.640 1.50 +M22 C4 O12 C13 117.181 3.00 +M22 O12 C13 C14 109.083 3.00 +M22 O12 C13 H13 109.880 1.50 +M22 O12 C13 H13A 109.880 1.50 +M22 C14 C13 H13 109.529 1.50 +M22 C14 C13 H13A 109.529 1.50 +M22 H13 C13 H13A 108.251 1.81 +M22 C13 C14 N 122.694 3.00 +M22 C13 C14 C16 126.568 3.00 +M22 N C14 C16 110.738 3.00 +M22 C14 N N15 106.725 1.50 +M22 N N15 C17 111.929 1.50 +M22 N N15 HN15 121.778 3.00 +M22 C17 N15 HN15 126.293 3.00 +M22 C14 C16 C17 104.912 1.50 +M22 C14 C16 C21 135.228 1.81 +M22 C17 C16 C21 119.860 1.50 +M22 N15 C17 C16 105.696 2.07 +M22 N15 C17 C18 131.844 1.50 +M22 C16 C17 C18 122.460 1.50 +M22 C17 C18 C19 116.879 1.50 +M22 C17 C18 H18 121.656 1.50 +M22 C19 C18 H18 121.466 1.50 +M22 C18 C19 C20 121.576 1.50 +M22 C18 C19 H19 119.153 1.50 +M22 C20 C19 H19 119.271 1.50 +M22 C19 C20 C21 121.230 1.50 +M22 C19 C20 H20 119.347 1.50 +M22 C21 C20 H20 119.424 1.50 +M22 C16 C21 C20 117.996 1.50 +M22 C16 C21 H21 121.118 1.50 +M22 C20 C21 H21 120.886 1.50 +M22 C9 C23 N24 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -203,97 +251,134 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -M22 const_52 O C C1 CL2 0.000 10.0 2 -M22 sp2_sp2_1 C1 C O C7 180.000 5.0 2 -M22 const_71 O C C5 C4 180.000 10.0 2 -M22 const_18 C9 C10 C11 CL 180.000 10.0 2 -M22 sp3_sp3_1 C14 C13 O12 C4 180.000 10.0 3 -M22 sp2_sp3_2 N C14 C13 O12 -90.000 10.0 6 -M22 const_22 C13 C14 N N15 180.000 10.0 2 -M22 const_79 C13 C14 C16 C17 180.000 10.0 2 -M22 const_23 C14 N N15 C17 0.000 10.0 2 -M22 const_25 C16 C17 N15 N 0.000 10.0 2 -M22 const_29 C14 C16 C17 N15 0.000 10.0 2 -M22 const_83 C14 C16 C21 C20 180.000 10.0 2 -M22 const_55 CL2 C1 C2 C3 180.000 10.0 2 -M22 const_35 N15 C17 C18 C19 180.000 10.0 2 -M22 const_37 C17 C18 C19 C20 0.000 10.0 2 -M22 const_41 C18 C19 C20 C21 0.000 10.0 2 -M22 const_45 C19 C20 C21 C16 0.000 10.0 2 -M22 const_57 C1 C2 C3 C4 0.000 10.0 2 -M22 const_62 C2 C3 C4 O12 180.000 10.0 2 -M22 sp2_sp2_3 C3 C4 O12 C13 180.000 5.0 2 -M22 const_67 O12 C4 C5 C 180.000 10.0 2 -M22 const_75 CL C11 C6 C7 180.000 10.0 2 -M22 const_sp2_sp2_2 C11 C6 C7 O 180.000 5.0 2 -M22 sp2_sp2_5 C6 C7 O C 180.000 5.0 2 -M22 const_sp2_sp2_7 O C7 C8 C9 180.000 5.0 2 -M22 const_10 C7 C8 C9 C23 180.000 10.0 2 -M22 const_14 C11 C10 C9 C23 180.000 10.0 2 -M22 other_tor_1 N24 C23 C9 C8 90.000 10.0 1 +M22 const_0 O C C1 CL2 0.000 0.0 1 +M22 sp2_sp2_1 C1 C O C7 180.000 5.0 2 +M22 const_1 O C C5 C4 180.000 0.0 1 +M22 const_2 C9 C10 C11 CL 180.000 0.0 1 +M22 sp2_sp3_1 C14 C13 O12 C4 180.000 20.0 3 +M22 sp2_sp3_2 N C14 C13 O12 -90.000 20.0 6 +M22 const_3 C13 C14 N N15 180.000 0.0 1 +M22 const_4 C13 C14 C16 C17 180.000 0.0 1 +M22 const_5 C14 N N15 C17 0.000 0.0 1 +M22 const_6 C16 C17 N15 N 0.000 0.0 1 +M22 const_7 C14 C16 C17 N15 0.000 0.0 1 +M22 const_8 C14 C16 C21 C20 180.000 0.0 1 +M22 const_9 CL2 C1 C2 C3 180.000 0.0 1 +M22 const_10 N15 C17 C18 C19 180.000 0.0 1 +M22 const_11 C17 C18 C19 C20 0.000 0.0 1 +M22 const_12 C18 C19 C20 C21 0.000 0.0 1 +M22 const_13 C19 C20 C21 C16 0.000 0.0 1 +M22 const_14 C1 C2 C3 C4 0.000 0.0 1 +M22 const_15 C2 C3 C4 O12 180.000 0.0 1 +M22 sp2_sp2_2 C3 C4 O12 C13 180.000 5.0 2 +M22 const_16 O12 C4 C5 C 180.000 0.0 1 +M22 const_17 CL C11 C6 C7 180.000 0.0 1 +M22 const_18 C11 C6 C7 O 180.000 0.0 1 +M22 sp2_sp2_3 C6 C7 O C 180.000 5.0 2 +M22 const_19 O C7 C8 C9 180.000 0.0 1 +M22 const_20 C7 C8 C9 C23 180.000 0.0 1 +M22 const_21 C11 C10 C9 C23 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -M22 plan-1 C13 0.020 -M22 plan-1 C14 0.020 -M22 plan-1 C16 0.020 -M22 plan-1 C17 0.020 -M22 plan-1 C18 0.020 -M22 plan-1 C19 0.020 -M22 plan-1 C20 0.020 -M22 plan-1 C21 0.020 -M22 plan-1 H18 0.020 -M22 plan-1 H19 0.020 -M22 plan-1 H20 0.020 -M22 plan-1 H21 0.020 -M22 plan-1 HN15 0.020 -M22 plan-1 N 0.020 -M22 plan-1 N15 0.020 -M22 plan-2 C 0.020 -M22 plan-2 C1 0.020 -M22 plan-2 C2 0.020 -M22 plan-2 C3 0.020 -M22 plan-2 C4 0.020 -M22 plan-2 C5 0.020 -M22 plan-2 CL2 0.020 -M22 plan-2 H2 0.020 -M22 plan-2 H3 0.020 -M22 plan-2 H5 0.020 -M22 plan-2 O 0.020 -M22 plan-2 O12 0.020 -M22 plan-3 C10 0.020 -M22 plan-3 C11 0.020 -M22 plan-3 C23 0.020 -M22 plan-3 C6 0.020 -M22 plan-3 C7 0.020 -M22 plan-3 C8 0.020 -M22 plan-3 C9 0.020 -M22 plan-3 CL 0.020 -M22 plan-3 H10 0.020 -M22 plan-3 H6 0.020 -M22 plan-3 H8 0.020 -M22 plan-3 O 0.020 +M22 plan-1 C 0.020 +M22 plan-1 C1 0.020 +M22 plan-1 C2 0.020 +M22 plan-1 C3 0.020 +M22 plan-1 C4 0.020 +M22 plan-1 C5 0.020 +M22 plan-1 CL2 0.020 +M22 plan-1 H2 0.020 +M22 plan-1 H3 0.020 +M22 plan-1 H5 0.020 +M22 plan-1 O 0.020 +M22 plan-1 O12 0.020 +M22 plan-2 C10 0.020 +M22 plan-2 C11 0.020 +M22 plan-2 C23 0.020 +M22 plan-2 C6 0.020 +M22 plan-2 C7 0.020 +M22 plan-2 C8 0.020 +M22 plan-2 C9 0.020 +M22 plan-2 CL 0.020 +M22 plan-2 H10 0.020 +M22 plan-2 H6 0.020 +M22 plan-2 H8 0.020 +M22 plan-2 O 0.020 +M22 plan-3 C13 0.020 +M22 plan-3 C14 0.020 +M22 plan-3 C16 0.020 +M22 plan-3 C17 0.020 +M22 plan-3 C18 0.020 +M22 plan-3 C21 0.020 +M22 plan-3 HN15 0.020 +M22 plan-3 N 0.020 +M22 plan-3 N15 0.020 +M22 plan-4 C14 0.020 +M22 plan-4 C16 0.020 +M22 plan-4 C17 0.020 +M22 plan-4 C18 0.020 +M22 plan-4 C19 0.020 +M22 plan-4 C20 0.020 +M22 plan-4 C21 0.020 +M22 plan-4 H18 0.020 +M22 plan-4 H19 0.020 +M22 plan-4 H20 0.020 +M22 plan-4 H21 0.020 +M22 plan-4 N15 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +M22 ring-1 C YES +M22 ring-1 C1 YES +M22 ring-1 C2 YES +M22 ring-1 C3 YES +M22 ring-1 C4 YES +M22 ring-1 C5 YES +M22 ring-2 C6 YES +M22 ring-2 C7 YES +M22 ring-2 C8 YES +M22 ring-2 C9 YES +M22 ring-2 C10 YES +M22 ring-2 C11 YES +M22 ring-3 C14 YES +M22 ring-3 N YES +M22 ring-3 N15 YES +M22 ring-3 C16 YES +M22 ring-3 C17 YES +M22 ring-4 C16 YES +M22 ring-4 C17 YES +M22 ring-4 C18 YES +M22 ring-4 C19 YES +M22 ring-4 C20 YES +M22 ring-4 C21 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -M22 SMILES ACDLabs 10.04 N#Cc4cc(Oc3c(Cl)ccc(OCc2nnc1ccccc12)c3)cc(Cl)c4 -M22 SMILES_CANONICAL CACTVS 3.341 Clc1cc(Oc2cc(OCc3n[nH]c4ccccc34)ccc2Cl)cc(c1)C#N -M22 SMILES CACTVS 3.341 Clc1cc(Oc2cc(OCc3n[nH]c4ccccc34)ccc2Cl)cc(c1)C#N -M22 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(n[nH]2)COc3ccc(c(c3)Oc4cc(cc(c4)Cl)C#N)Cl -M22 SMILES "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(n[nH]2)COc3ccc(c(c3)Oc4cc(cc(c4)Cl)C#N)Cl -M22 InChI InChI 1.03 InChI=1S/C21H13Cl2N3O2/c22-14-7-13(11-24)8-16(9-14)28-21-10-15(5-6-18(21)23)27-12-20-17-3-1-2-4-19(17)25-26-20/h1-10H,12H2,(H,25,26) -M22 InChIKey InChI 1.03 WHCLIFOVZDANCU-UHFFFAOYSA-N +M22 SMILES ACDLabs 10.04 "N#Cc4cc(Oc3c(Cl)ccc(OCc2nnc1ccccc12)c3)cc(Cl)c4" +M22 SMILES_CANONICAL CACTVS 3.341 "Clc1cc(Oc2cc(OCc3n[nH]c4ccccc34)ccc2Cl)cc(c1)C#N" +M22 SMILES CACTVS 3.341 "Clc1cc(Oc2cc(OCc3n[nH]c4ccccc34)ccc2Cl)cc(c1)C#N" +M22 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(n[nH]2)COc3ccc(c(c3)Oc4cc(cc(c4)Cl)C#N)Cl" +M22 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(n[nH]2)COc3ccc(c(c3)Oc4cc(cc(c4)Cl)C#N)Cl" +M22 InChI InChI 1.03 "InChI=1S/C21H13Cl2N3O2/c22-14-7-13(11-24)8-16(9-14)28-21-10-15(5-6-18(21)23)27-12-20-17-3-1-2-4-19(17)25-26-20/h1-10H,12H2,(H,25,26)" +M22 InChIKey InChI 1.03 WHCLIFOVZDANCU-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -M22 acedrg 243 "dictionary generator" -M22 acedrg_database 11 "data source" -M22 rdkit 2017.03.2 "Chemoinformatics tool" -M22 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +M22 acedrg 326 "dictionary generator" +M22 acedrg_database 12 "data source" +M22 rdkit 2023.03.3 "Chemoinformatics tool" +M22 servalcat 0.4.120 'optimization tool' diff --git a/m/M2H.cif b/m/M2H.cif index 4011fb792..477d44320 100644 --- a/m/M2H.cif +++ b/m/M2H.cif @@ -7,63 +7,86 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -M2H M2H 3,5-dimethyl-1~{H}-pyrrole-2-carbonitrile NON-POLYMER 17 9 . +M2H M2H "3,5-dimethyl-1~{H}-pyrrole-2-carbonitrile" NON-POLYMER 17 9 . data_comp_M2H loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -M2H C01 C CH3 0 -33.858 -0.944 -15.182 -M2H C02 C CR5 0 -34.420 -0.737 -16.548 -M2H C03 C CR15 0 -34.820 -1.636 -17.504 -M2H C04 C CR5 0 -35.270 -0.945 -18.606 -M2H C05 C CH3 0 -35.798 -1.563 -19.875 -M2H C06 C CR5 0 -35.140 0.395 -18.317 -M2H N07 N NR5 0 -34.621 0.514 -17.059 -M2H C08 C CSP 0 -35.481 1.478 -19.165 -M2H N09 N NSP 0 -35.773 2.333 -19.875 -M2H H1 H H 0 -33.683 -0.085 -14.770 -M2H H2 H H 0 -33.032 -1.445 -15.244 -M2H H3 H H 0 -34.493 -1.436 -14.642 -M2H H4 H H 0 -34.792 -2.576 -17.418 -M2H H5 H H 0 -35.435 -2.458 -19.977 -M2H H6 H H 0 -35.534 -1.020 -20.636 -M2H H7 H H 0 -36.767 -1.611 -19.836 -M2H H8 H H 0 -34.444 1.269 -16.644 +M2H C01 C1 C CH3 0 -34.026 -0.824 -15.123 +M2H C02 C2 C CR5 0 -34.468 -0.680 -16.540 +M2H C03 C3 C CR15 0 -34.968 -1.606 -17.428 +M2H C04 C4 C CR5 0 -35.228 -0.974 -18.623 +M2H C05 C5 C CH3 0 -35.781 -1.637 -19.841 +M2H C06 C6 C CR5 0 -34.877 0.366 -18.453 +M2H N07 N1 N NH1 0 -34.417 0.519 -17.177 +M2H C08 C7 C CSP 0 -34.968 1.409 -19.413 +M2H N09 N2 N NSP 0 -35.041 2.247 -20.184 +M2H H1 H1 H H 0 -33.329 -0.178 -14.933 +M2H H2 H2 H H 0 -33.683 -1.719 -14.979 +M2H H3 H3 H H 0 -34.778 -0.669 -14.531 +M2H H4 H4 H H 0 -35.108 -2.519 -17.245 +M2H H5 H5 H H 0 -35.500 -2.566 -19.861 +M2H H6 H6 H H 0 -35.453 -1.183 -20.635 +M2H H7 H7 H H 0 -36.751 -1.594 -19.822 +M2H H8 H8 H H 0 -34.132 1.274 -16.824 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +M2H C01 C(C[5a]C[5a]N[5a])(H)3 +M2H C02 C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3){1|C<2>,1|C<4>} +M2H C03 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<2>,1|H<1>} +M2H C04 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|C<4>,1|H<1>} +M2H C05 C(C[5a]C[5a]2)(H)3 +M2H C06 C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CN){1|C<4>,1|H<1>} +M2H N07 N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>} +M2H C08 C(C[5a]C[5a]N[5a])(N) +M2H N09 N(CC[5a]) +M2H H1 H(CC[5a]HH) +M2H H2 H(CC[5a]HH) +M2H H3 H(CC[5a]HH) +M2H H4 H(C[5a]C[5a]2) +M2H H5 H(CC[5a]HH) +M2H H6 H(CC[5a]HH) +M2H H7 H(CC[5a]HH) +M2H H8 H(N[5a]C[5a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -M2H C04 C05 SINGLE n 1.507 0.0100 1.507 0.0100 -M2H C08 N09 TRIPLE n 1.149 0.0200 1.149 0.0200 -M2H C06 C08 SINGLE n 1.417 0.0100 1.417 0.0100 -M2H C04 C06 DOUBLE y 1.375 0.0154 1.375 0.0154 -M2H C03 C04 SINGLE y 1.376 0.0187 1.376 0.0187 -M2H C06 N07 SINGLE y 1.365 0.0151 1.365 0.0151 -M2H C02 C03 DOUBLE y 1.372 0.0100 1.372 0.0100 -M2H C02 N07 SINGLE y 1.367 0.0116 1.367 0.0116 +M2H C04 C05 SINGLE n 1.493 0.0103 1.493 0.0103 +M2H C08 N09 TRIPLE n 1.141 0.0100 1.141 0.0100 +M2H C06 C08 SINGLE n 1.421 0.0100 1.421 0.0100 +M2H C04 C06 DOUBLE y 1.400 0.0148 1.400 0.0148 +M2H C03 C04 SINGLE y 1.384 0.0200 1.384 0.0200 +M2H C06 N07 SINGLE y 1.364 0.0100 1.364 0.0100 +M2H C02 C03 DOUBLE y 1.375 0.0128 1.375 0.0128 +M2H C02 N07 SINGLE y 1.354 0.0140 1.354 0.0140 M2H C01 C02 SINGLE n 1.492 0.0100 1.492 0.0100 -M2H C01 H1 SINGLE n 1.089 0.0100 0.968 0.0138 -M2H C01 H2 SINGLE n 1.089 0.0100 0.968 0.0138 -M2H C01 H3 SINGLE n 1.089 0.0100 0.968 0.0138 -M2H C03 H4 SINGLE n 1.082 0.0130 0.945 0.0101 -M2H C05 H5 SINGLE n 1.089 0.0100 0.971 0.0172 -M2H C05 H6 SINGLE n 1.089 0.0100 0.971 0.0172 -M2H C05 H7 SINGLE n 1.089 0.0100 0.971 0.0172 -M2H N07 H8 SINGLE n 1.016 0.0100 0.880 0.0200 +M2H C01 H1 SINGLE n 1.092 0.0100 0.969 0.0140 +M2H C01 H2 SINGLE n 1.092 0.0100 0.969 0.0140 +M2H C01 H3 SINGLE n 1.092 0.0100 0.969 0.0140 +M2H C03 H4 SINGLE n 1.085 0.0150 0.942 0.0100 +M2H C05 H5 SINGLE n 1.092 0.0100 0.971 0.0135 +M2H C05 H6 SINGLE n 1.092 0.0100 0.971 0.0135 +M2H C05 H7 SINGLE n 1.092 0.0100 0.971 0.0135 +M2H N07 H8 SINGLE n 1.013 0.0120 0.881 0.0200 loop_ _chem_comp_angle.comp_id @@ -72,34 +95,34 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -M2H C02 C01 H1 109.469 1.50 -M2H C02 C01 H2 109.469 1.50 -M2H C02 C01 H3 109.469 1.50 -M2H H1 C01 H2 109.354 1.50 -M2H H1 C01 H3 109.354 1.50 -M2H H2 C01 H3 109.354 1.50 -M2H C03 C02 N07 107.517 1.50 -M2H C03 C02 C01 130.968 1.50 -M2H N07 C02 C01 121.515 1.50 -M2H C04 C03 C02 109.071 1.50 -M2H C04 C03 H4 125.546 1.50 -M2H C02 C03 H4 125.383 1.50 -M2H C05 C04 C06 127.623 1.50 -M2H C05 C04 C03 125.747 1.50 -M2H C06 C04 C03 106.630 1.50 -M2H C04 C05 H5 109.482 1.50 -M2H C04 C05 H6 109.482 1.50 -M2H C04 C05 H7 109.482 1.50 -M2H H5 C05 H6 109.190 1.68 -M2H H5 C05 H7 109.190 1.68 -M2H H6 C05 H7 109.190 1.68 -M2H C08 C06 C04 126.657 1.50 -M2H C08 C06 N07 125.346 1.50 -M2H C04 C06 N07 107.997 2.30 -M2H C06 N07 C02 108.785 1.50 -M2H C06 N07 H8 125.759 2.28 -M2H C02 N07 H8 125.456 1.50 -M2H N09 C08 C06 178.257 1.50 +M2H C02 C01 H1 109.470 1.50 +M2H C02 C01 H2 109.470 1.50 +M2H C02 C01 H3 109.470 1.50 +M2H H1 C01 H2 109.316 1.72 +M2H H1 C01 H3 109.316 1.72 +M2H H2 C01 H3 109.316 1.72 +M2H C03 C02 N07 106.810 1.50 +M2H C03 C02 C01 131.412 1.50 +M2H N07 C02 C01 121.777 1.50 +M2H C04 C03 C02 108.491 1.50 +M2H C04 C03 H4 125.950 1.50 +M2H C02 C03 H4 125.559 1.50 +M2H C05 C04 C06 127.275 3.00 +M2H C05 C04 C03 124.043 3.00 +M2H C06 C04 C03 108.682 3.00 +M2H C04 C05 H5 109.464 1.50 +M2H C04 C05 H6 109.464 1.50 +M2H C04 C05 H7 109.464 1.50 +M2H H5 C05 H6 109.322 1.87 +M2H H5 C05 H7 109.322 1.87 +M2H H6 C05 H7 109.322 1.87 +M2H C08 C06 C04 127.264 3.00 +M2H C08 C06 N07 124.798 2.05 +M2H C04 C06 N07 107.938 1.50 +M2H C06 N07 C02 108.079 1.50 +M2H C06 N07 H8 126.255 3.00 +M2H C02 N07 H8 125.666 1.50 +M2H N09 C08 C06 180.000 3.00 loop_ _chem_comp_tor.comp_id @@ -111,14 +134,13 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -M2H sp2_sp3_7 C03 C02 C01 H1 150.000 10.0 6 -M2H const_sp2_sp2_3 C01 C02 C03 C04 180.000 5.0 2 -M2H const_19 C01 C02 N07 C06 180.000 10.0 2 -M2H const_sp2_sp2_6 C02 C03 C04 C05 180.000 5.0 2 -M2H sp2_sp3_1 C06 C04 C05 H5 150.000 10.0 6 -M2H const_12 C05 C04 C06 C08 0.000 10.0 2 -M2H const_15 C08 C06 N07 C02 180.000 10.0 2 -M2H other_tor_1 N09 C08 C06 C04 90.000 10.0 1 +M2H sp2_sp3_1 C03 C02 C01 H1 150.000 20.0 6 +M2H const_0 C01 C02 C03 C04 180.000 0.0 1 +M2H const_1 C01 C02 N07 C06 180.000 0.0 1 +M2H const_2 C02 C03 C04 C05 180.000 0.0 1 +M2H sp2_sp3_2 C06 C04 C05 H5 150.000 20.0 6 +M2H const_3 C05 C04 C06 C08 0.000 0.0 1 +M2H const_4 C08 C06 N07 C02 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -132,29 +154,40 @@ M2H plan-1 C04 0.020 M2H plan-1 C05 0.020 M2H plan-1 C06 0.020 M2H plan-1 C08 0.020 -M2H plan-1 H4 0.020 -M2H plan-1 H8 0.020 +M2H plan-1 H4 0.020 +M2H plan-1 H8 0.020 M2H plan-1 N07 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +M2H ring-1 C02 YES +M2H ring-1 C03 YES +M2H ring-1 C04 YES +M2H ring-1 C06 YES +M2H ring-1 N07 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -M2H InChI InChI 1.03 InChI=1S/C7H8N2/c1-5-3-6(2)9-7(5)4-8/h3,9H,1-2H3 -M2H InChIKey InChI 1.03 CTILJTUXIQXEOW-UHFFFAOYSA-N -M2H SMILES_CANONICAL CACTVS 3.385 Cc1[nH]c(C#N)c(C)c1 -M2H SMILES CACTVS 3.385 Cc1[nH]c(C#N)c(C)c1 -M2H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1cc([nH]c1C#N)C -M2H SMILES "OpenEye OEToolkits" 2.0.7 Cc1cc([nH]c1C#N)C +M2H InChI InChI 1.03 "InChI=1S/C7H8N2/c1-5-3-6(2)9-7(5)4-8/h3,9H,1-2H3" +M2H InChIKey InChI 1.03 CTILJTUXIQXEOW-UHFFFAOYSA-N +M2H SMILES_CANONICAL CACTVS 3.385 "Cc1[nH]c(C#N)c(C)c1" +M2H SMILES CACTVS 3.385 "Cc1[nH]c(C#N)c(C)c1" +M2H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc([nH]c1C#N)C" +M2H SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc([nH]c1C#N)C" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -M2H acedrg 243 "dictionary generator" -M2H acedrg_database 11 "data source" -M2H rdkit 2017.03.2 "Chemoinformatics tool" -M2H refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +M2H acedrg 326 "dictionary generator" +M2H acedrg_database 12 "data source" +M2H rdkit 2023.03.3 "Chemoinformatics tool" +M2H servalcat 0.4.120 'optimization tool' diff --git a/m/M3A.cif b/m/M3A.cif index ffe411a76..3c6cb1246 100644 --- a/m/M3A.cif +++ b/m/M3A.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,105 +7,149 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -M3A M3A 5-amino-3-[(4-cyanophenyl)amino]-N-phenyl-1H-1,2,4-triazole-1-carboxamide NON-POLYMER 37 24 . -# +M3A M3A "5-amino-3-[(4-cyanophenyl)amino]-N-phenyl-1H-1,2,4-triazole-1-carboxamide" NON-POLYMER 37 24 . + data_comp_M3A -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -M3A C4 C CR6 0 11.983 -5.906 -20.154 -M3A C5 C CR5 0 9.712 -5.367 -19.207 -M3A C6 C CR5 0 7.704 -4.962 -18.670 -M3A N1 N NH1 0 11.077 -5.222 -19.307 -M3A C7 C C 0 6.627 -6.970 -19.775 -M3A C8 C CR6 0 6.199 -9.204 -20.735 -M3A N2 N NRD5 0 8.959 -4.487 -18.550 -M3A C9 C CR16 0 5.513 -9.869 -19.726 -M3A C10 C CR16 0 4.721 -10.967 -20.035 -M3A C11 C CR16 0 4.612 -11.406 -21.339 -M3A C12 C CR16 0 5.294 -10.748 -22.341 -M3A N3 N NH2 0 6.599 -4.408 -18.168 -M3A C13 C CR16 0 6.089 -9.648 -22.046 -M3A C14 C CR16 0 13.188 -6.371 -19.638 -M3A C15 C CR16 0 14.090 -7.036 -20.445 -M3A N4 N NR5 0 7.719 -6.114 -19.391 -M3A N N NSP 0 15.433 -8.482 -23.375 -M3A C C CSP 0 14.736 -7.939 -22.638 -M3A O O O 0 5.489 -6.649 -19.495 -M3A C1 C CR6 0 13.798 -7.245 -21.792 -M3A C2 C CR16 0 12.593 -6.778 -22.315 -M3A C3 C CR16 0 11.699 -6.112 -21.500 -M3A N5 N NH1 0 7.010 -8.085 -20.436 -M3A N6 N NRD5 0 9.029 -6.377 -19.739 -M3A H1 H H 0 11.431 -4.625 -18.772 -M3A H2 H H 0 5.583 -9.572 -18.834 -M3A H3 H H 0 4.256 -11.414 -19.347 -M3A H4 H H 0 4.072 -12.153 -21.544 -M3A H5 H H 0 5.222 -11.045 -23.233 -M3A H6 H H 0 6.597 -4.121 -17.343 -M3A H7 H H 0 5.886 -4.337 -18.669 -M3A H8 H H 0 6.553 -9.202 -22.735 -M3A H9 H H 0 13.388 -6.232 -18.730 -M3A H10 H H 0 14.900 -7.346 -20.079 -M3A H11 H H 0 12.384 -6.912 -23.222 -M3A H12 H H 0 10.886 -5.799 -21.855 -M3A H13 H H 0 7.836 -8.124 -20.713 +M3A C4 C1 C CR6 0 11.944 -5.973 -20.293 +M3A C5 C2 C CR5 0 9.687 -5.429 -19.254 +M3A C6 C3 C CR5 0 7.764 -4.965 -18.502 +M3A N1 N1 N NH1 0 11.034 -5.274 -19.451 +M3A C7 C4 C C 0 6.544 -6.934 -19.570 +M3A C8 C5 C CR6 0 6.078 -9.122 -20.700 +M3A N2 N2 N N20 0 9.032 -4.546 -18.502 +M3A C9 C6 C CR16 0 5.025 -9.603 -19.929 +M3A C10 C7 C CR16 0 4.362 -10.763 -20.295 +M3A C11 C8 C CR16 0 4.751 -11.469 -21.405 +M3A C12 C9 C CR16 0 5.805 -11.018 -22.160 +M3A N3 N3 N NH2 0 6.749 -4.377 -17.871 +M3A C13 C10 C CR16 0 6.482 -9.864 -21.805 +M3A C14 C11 C CR16 0 13.299 -5.797 -20.024 +M3A C15 C12 C CR16 0 14.259 -6.439 -20.774 +M3A N4 N4 N NH0 0 7.668 -6.108 -19.262 +M3A N N5 N NSP 0 15.682 -8.495 -23.220 +M3A C C13 C CSP 0 14.887 -7.960 -22.596 +M3A O O1 O O 0 5.481 -6.684 -19.050 +M3A C1 C14 C CR6 0 13.886 -7.287 -21.810 +M3A C2 C15 C CR16 0 12.537 -7.477 -22.080 +M3A C3 C16 C CR16 0 11.581 -6.838 -21.322 +M3A N5 N6 N NH1 0 6.844 -7.962 -20.400 +M3A N6 N7 N N20 0 8.931 -6.401 -19.750 +M3A H1 H1 H H 0 11.388 -4.619 -18.983 +M3A H2 H2 H H 0 4.745 -9.132 -19.166 +M3A H3 H3 H H 0 3.638 -11.069 -19.773 +M3A H4 H4 H H 0 4.296 -12.260 -21.648 +M3A H5 H5 H H 0 6.076 -11.500 -22.924 +M3A H6 H6 H H 0 6.890 -3.647 -17.403 +M3A H7 H7 H H 0 5.941 -4.714 -17.919 +M3A H8 H8 H H 0 7.198 -9.561 -22.337 +M3A H9 H9 H H 0 13.564 -5.225 -19.325 +M3A H10 H10 H H 0 15.172 -6.299 -20.579 +M3A H11 H11 H H 0 12.268 -8.050 -22.780 +M3A H12 H12 H H 0 10.673 -6.970 -21.524 +M3A H13 H13 H H 0 7.615 -7.910 -20.799 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +M3A C4 C[6a](C[6a]C[6a]H)2(NC[5a]H){1|C<3>,2|H<1>} +M3A C5 C[5a](N[5a]C[5a])(N[5a]N[5a])(NC[6a]H){1|C<3>,1|N<3>} +M3A C6 C[5a](N[5a]N[5a]C)(N[5a]C[5a])(NHH){1|N<3>} +M3A N1 N(C[5a]N[5a]2)(C[6a]C[6a]2)(H) +M3A C7 C(N[5a]C[5a]N[5a])(NC[6a]H)(O) +M3A C8 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +M3A N2 N[5a](C[5a]N[5a]N)2{1|C<3>} +M3A C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +M3A C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +M3A C11 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +M3A C12 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +M3A N3 N(C[5a]N[5a]2)(H)2 +M3A C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +M3A C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +M3A C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +M3A N4 N[5a](C[5a]N[5a]N)(N[5a]C[5a])(CNO){1|N<3>} +M3A N N(CC[6a]) +M3A C C(C[6a]C[6a]2)(N) +M3A O O(CN[5a]N) +M3A C1 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +M3A C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +M3A C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +M3A N5 N(C[6a]C[6a]2)(CN[5a]O)(H) +M3A N6 N[5a](C[5a]N[5a]N)(N[5a]C[5a]C){1|N<3>} +M3A H1 H(NC[5a]C[6a]) +M3A H2 H(C[6a]C[6a]2) +M3A H3 H(C[6a]C[6a]2) +M3A H4 H(C[6a]C[6a]2) +M3A H5 H(C[6a]C[6a]2) +M3A H6 H(NC[5a]H) +M3A H7 H(NC[5a]H) +M3A H8 H(C[6a]C[6a]2) +M3A H9 H(C[6a]C[6a]2) +M3A H10 H(C[6a]C[6a]2) +M3A H11 H(C[6a]C[6a]2) +M3A H12 H(C[6a]C[6a]2) +M3A H13 H(NC[6a]C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -M3A N C TRIPLE n 1.149 0.0200 1.149 0.0200 -M3A C12 C13 DOUBLE y 1.385 0.0100 1.385 0.0100 -M3A C11 C12 SINGLE y 1.376 0.0112 1.376 0.0112 -M3A C C1 SINGLE n 1.441 0.0112 1.441 0.0112 -M3A C8 C13 SINGLE y 1.385 0.0100 1.385 0.0100 -M3A C1 C2 DOUBLE y 1.392 0.0100 1.392 0.0100 -M3A C2 C3 SINGLE y 1.377 0.0100 1.377 0.0100 -M3A C15 C1 SINGLE y 1.392 0.0100 1.392 0.0100 -M3A C10 C11 DOUBLE y 1.376 0.0124 1.376 0.0124 -M3A C4 C3 DOUBLE y 1.385 0.0107 1.385 0.0107 -M3A C14 C15 DOUBLE y 1.377 0.0100 1.377 0.0100 -M3A C8 N5 SINGLE n 1.413 0.0100 1.413 0.0100 -M3A C8 C9 DOUBLE y 1.385 0.0100 1.385 0.0100 -M3A C7 N5 SINGLE n 1.348 0.0100 1.348 0.0100 -M3A C9 C10 SINGLE y 1.385 0.0100 1.385 0.0100 -M3A C4 C14 SINGLE y 1.385 0.0107 1.385 0.0107 -M3A C4 N1 SINGLE n 1.414 0.0144 1.414 0.0144 -M3A N4 N6 SINGLE y 1.376 0.0144 1.376 0.0144 -M3A C5 N6 DOUBLE y 1.330 0.0100 1.330 0.0100 -M3A C7 N4 SINGLE n 1.424 0.0192 1.424 0.0192 -M3A C7 O DOUBLE n 1.214 0.0100 1.214 0.0100 -M3A C5 N1 SINGLE n 1.367 0.0190 1.367 0.0190 -M3A C6 N4 SINGLE y 1.352 0.0188 1.352 0.0188 -M3A C5 N2 SINGLE y 1.334 0.0143 1.334 0.0143 -M3A C6 N2 DOUBLE y 1.349 0.0200 1.349 0.0200 -M3A C6 N3 SINGLE n 1.334 0.0109 1.334 0.0109 -M3A N1 H1 SINGLE n 1.016 0.0100 0.875 0.0200 -M3A C9 H2 SINGLE n 1.082 0.0130 0.943 0.0178 -M3A C10 H3 SINGLE n 1.082 0.0130 0.943 0.0172 -M3A C11 H4 SINGLE n 1.082 0.0130 0.944 0.0161 -M3A C12 H5 SINGLE n 1.082 0.0130 0.943 0.0172 -M3A N3 H6 SINGLE n 1.016 0.0100 0.874 0.0194 -M3A N3 H7 SINGLE n 1.016 0.0100 0.874 0.0194 -M3A C13 H8 SINGLE n 1.082 0.0130 0.943 0.0178 -M3A C14 H9 SINGLE n 1.082 0.0130 0.941 0.0138 -M3A C15 H10 SINGLE n 1.082 0.0130 0.941 0.0168 -M3A C2 H11 SINGLE n 1.082 0.0130 0.941 0.0168 -M3A C3 H12 SINGLE n 1.082 0.0130 0.941 0.0138 -M3A N5 H13 SINGLE n 1.016 0.0100 0.871 0.0140 +M3A N C TRIPLE n 1.143 0.0104 1.143 0.0104 +M3A C12 C13 DOUBLE y 1.385 0.0100 1.385 0.0100 +M3A C11 C12 SINGLE y 1.376 0.0128 1.376 0.0128 +M3A C C1 SINGLE n 1.440 0.0107 1.440 0.0107 +M3A C8 C13 SINGLE y 1.386 0.0103 1.386 0.0103 +M3A C1 C2 DOUBLE y 1.392 0.0100 1.392 0.0100 +M3A C2 C3 SINGLE y 1.377 0.0100 1.377 0.0100 +M3A C15 C1 SINGLE y 1.392 0.0100 1.392 0.0100 +M3A C10 C11 DOUBLE y 1.376 0.0151 1.376 0.0151 +M3A C4 C3 DOUBLE y 1.387 0.0100 1.387 0.0100 +M3A C14 C15 DOUBLE y 1.377 0.0100 1.377 0.0100 +M3A C8 N5 SINGLE n 1.413 0.0100 1.413 0.0100 +M3A C8 C9 DOUBLE y 1.386 0.0103 1.386 0.0103 +M3A C7 N5 SINGLE n 1.347 0.0100 1.347 0.0100 +M3A C9 C10 SINGLE y 1.385 0.0100 1.385 0.0100 +M3A C4 C14 SINGLE y 1.387 0.0100 1.387 0.0100 +M3A C4 N1 SINGLE n 1.410 0.0119 1.410 0.0119 +M3A N4 N6 SINGLE y 1.384 0.0135 1.384 0.0135 +M3A C5 N6 DOUBLE y 1.323 0.0200 1.323 0.0200 +M3A C7 N4 SINGLE n 1.410 0.0184 1.410 0.0184 +M3A C7 O DOUBLE n 1.209 0.0100 1.209 0.0100 +M3A C5 N1 SINGLE n 1.363 0.0100 1.363 0.0100 +M3A C6 N4 SINGLE y 1.375 0.0118 1.375 0.0118 +M3A C5 N2 SINGLE y 1.324 0.0200 1.324 0.0200 +M3A C6 N2 DOUBLE y 1.335 0.0100 1.335 0.0100 +M3A C6 N3 SINGLE n 1.331 0.0100 1.331 0.0100 +M3A N1 H1 SINGLE n 1.013 0.0120 0.876 0.0200 +M3A C9 H2 SINGLE n 1.085 0.0150 0.942 0.0189 +M3A C10 H3 SINGLE n 1.085 0.0150 0.943 0.0182 +M3A C11 H4 SINGLE n 1.085 0.0150 0.944 0.0170 +M3A C12 H5 SINGLE n 1.085 0.0150 0.943 0.0182 +M3A N3 H6 SINGLE n 1.013 0.0120 0.878 0.0200 +M3A N3 H7 SINGLE n 1.013 0.0120 0.878 0.0200 +M3A C13 H8 SINGLE n 1.085 0.0150 0.942 0.0189 +M3A C14 H9 SINGLE n 1.085 0.0150 0.942 0.0140 +M3A C15 H10 SINGLE n 1.085 0.0150 0.944 0.0152 +M3A C2 H11 SINGLE n 1.085 0.0150 0.944 0.0152 +M3A C3 H12 SINGLE n 1.085 0.0150 0.942 0.0140 +M3A N5 H13 SINGLE n 1.013 0.0120 0.866 0.0170 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -114,66 +157,67 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -M3A C3 C4 C14 118.845 1.50 -M3A C3 C4 N1 120.578 2.55 -M3A C14 C4 N1 120.578 2.55 -M3A N6 C5 N1 122.645 3.00 -M3A N6 C5 N2 114.709 1.50 -M3A N1 C5 N2 122.645 3.00 -M3A N4 C6 N2 109.394 1.61 -M3A N4 C6 N3 124.156 1.50 -M3A N2 C6 N3 126.450 1.50 -M3A C4 N1 C5 126.633 3.00 -M3A C4 N1 H1 116.813 2.03 -M3A C5 N1 H1 116.554 2.70 -M3A N5 C7 N4 112.826 1.87 -M3A N5 C7 O 127.254 1.50 -M3A N4 C7 O 119.920 1.50 -M3A C13 C8 N5 120.302 3.00 -M3A C13 C8 C9 119.396 1.50 -M3A N5 C8 C9 120.302 3.00 -M3A C5 N2 C6 104.602 1.50 -M3A C8 C9 C10 119.830 1.50 -M3A C8 C9 H2 120.019 1.50 -M3A C10 C9 H2 120.151 1.50 -M3A C11 C10 C9 120.518 1.50 -M3A C11 C10 H3 119.882 1.50 -M3A C9 C10 H3 119.600 1.50 -M3A C12 C11 C10 119.909 1.50 -M3A C12 C11 H4 120.046 1.50 -M3A C10 C11 H4 120.046 1.50 -M3A C13 C12 C11 120.518 1.50 -M3A C13 C12 H5 119.600 1.50 -M3A C11 C12 H5 119.882 1.50 -M3A C6 N3 H6 119.586 1.87 -M3A C6 N3 H7 119.586 1.87 -M3A H6 N3 H7 120.828 2.45 -M3A C12 C13 C8 119.830 1.50 -M3A C12 C13 H8 120.151 1.50 -M3A C8 C13 H8 120.019 1.50 -M3A C15 C14 C4 120.424 1.50 -M3A C15 C14 H9 119.903 1.50 -M3A C4 C14 H9 119.673 1.50 -M3A C1 C15 C14 120.154 1.50 -M3A C1 C15 H10 120.304 1.50 -M3A C14 C15 H10 119.542 1.50 -M3A N6 N4 C7 122.276 1.50 -M3A N6 N4 C6 107.678 1.50 -M3A C7 N4 C6 130.046 2.50 -M3A N C C1 177.968 1.50 -M3A C C1 C2 120.001 1.50 -M3A C C1 C15 120.001 1.50 -M3A C2 C1 C15 119.999 1.50 -M3A C1 C2 C3 120.154 1.50 -M3A C1 C2 H11 120.304 1.50 -M3A C3 C2 H11 119.542 1.50 -M3A C2 C3 C4 120.424 1.50 -M3A C2 C3 H12 119.903 1.50 -M3A C4 C3 H12 119.673 1.50 -M3A C8 N5 C7 126.235 1.50 -M3A C8 N5 H13 116.466 1.50 -M3A C7 N5 H13 117.299 1.50 -M3A N4 N6 C5 103.616 1.50 +M3A C3 C4 C14 119.095 1.50 +M3A C3 C4 N1 120.457 3.00 +M3A C14 C4 N1 120.457 3.00 +M3A N6 C5 N1 122.122 3.00 +M3A N6 C5 N2 115.756 2.17 +M3A N1 C5 N2 122.122 3.00 +M3A N4 C6 N2 109.474 1.50 +M3A N4 C6 N3 124.516 1.50 +M3A N2 C6 N3 126.010 1.50 +M3A C4 N1 C5 128.678 1.50 +M3A C4 N1 H1 115.867 1.50 +M3A C5 N1 H1 115.455 1.50 +M3A N5 C7 N4 112.403 1.50 +M3A N5 C7 O 126.966 1.50 +M3A N4 C7 O 120.632 3.00 +M3A C13 C8 N5 120.319 3.00 +M3A C13 C8 C9 119.361 1.50 +M3A N5 C8 C9 120.319 3.00 +M3A C5 N2 C6 102.922 3.00 +M3A C8 C9 C10 119.834 1.50 +M3A C8 C9 H2 119.991 1.50 +M3A C10 C9 H2 120.175 1.50 +M3A C11 C10 C9 120.525 1.50 +M3A C11 C10 H3 119.889 1.50 +M3A C9 C10 H3 119.586 1.50 +M3A C12 C11 C10 119.922 1.50 +M3A C12 C11 H4 120.039 1.50 +M3A C10 C11 H4 120.039 1.50 +M3A C13 C12 C11 120.525 1.50 +M3A C13 C12 H5 119.586 1.50 +M3A C11 C12 H5 119.889 1.50 +M3A C6 N3 H6 119.968 1.87 +M3A C6 N3 H7 119.968 1.87 +M3A H6 N3 H7 120.064 3.00 +M3A C12 C13 C8 119.834 1.50 +M3A C12 C13 H8 120.175 1.50 +M3A C8 C13 H8 119.991 1.50 +M3A C15 C14 C4 120.209 1.50 +M3A C15 C14 H9 119.968 1.50 +M3A C4 C14 H9 119.823 1.50 +M3A C1 C15 C14 120.307 1.50 +M3A C1 C15 H10 120.207 1.50 +M3A C14 C15 H10 119.486 1.50 +M3A N6 N4 C7 120.800 2.79 +M3A N6 N4 C6 109.027 1.50 +M3A C7 N4 C6 130.173 3.00 +M3A N C C1 180.000 3.00 +M3A C C1 C2 120.068 1.50 +M3A C C1 C15 120.068 1.50 +M3A C2 C1 C15 119.863 1.50 +M3A C1 C2 C3 120.307 1.50 +M3A C1 C2 H11 120.207 1.50 +M3A C3 C2 H11 119.486 1.50 +M3A C2 C3 C4 120.209 1.50 +M3A C2 C3 H12 119.968 1.50 +M3A C4 C3 H12 119.823 1.50 +M3A C8 N5 C7 126.550 1.50 +M3A C8 N5 H13 116.375 1.50 +M3A C7 N5 H13 117.075 1.50 +M3A N4 N6 C5 102.820 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -184,102 +228,127 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -M3A const_56 C15 C14 C4 N1 180.000 10.0 2 -M3A const_22 C2 C3 C4 N1 180.000 10.0 2 -M3A sp2_sp2_9 C3 C4 N1 C5 180.000 5.0 2 -M3A const_sp2_sp2_5 C11 C12 C13 C8 0.000 5.0 2 -M3A const_37 C4 C14 C15 C1 0.000 10.0 2 -M3A const_35 C C1 C15 C14 180.000 10.0 2 -M3A const_44 C7 N4 N6 C5 180.000 10.0 2 -M3A other_tor_1 N C C1 C2 90.000 10.0 1 -M3A const_31 C C1 C2 C3 180.000 10.0 2 -M3A const_42 N1 C5 N6 N4 180.000 10.0 2 -M3A sp2_sp2_17 N6 C5 N1 C4 180.000 5.0 2 -M3A const_60 N1 C5 N2 C6 180.000 10.0 2 -M3A const_25 C1 C2 C3 C4 0.000 10.0 2 -M3A sp2_sp2_21 N4 C6 N3 H6 180.000 5.0 2 -M3A const_48 N3 C6 N4 C7 0.000 10.0 2 -M3A const_50 N3 C6 N2 C5 180.000 10.0 2 -M3A sp2_sp2_14 N5 C7 N4 N6 0.000 5.0 2 -M3A sp2_sp2_7 O C7 N5 C8 0.000 5.0 2 -M3A const_sp2_sp2_2 C12 C13 C8 N5 180.000 5.0 2 -M3A sp2_sp2_1 C13 C8 N5 C7 180.000 5.0 2 -M3A const_53 N5 C8 C9 C10 180.000 10.0 2 -M3A const_17 C11 C10 C9 C8 0.000 10.0 2 -M3A const_13 C9 C10 C11 C12 0.000 10.0 2 -M3A const_sp2_sp2_9 C10 C11 C12 C13 0.000 5.0 2 +M3A const_0 C15 C14 C4 N1 180.000 0.0 1 +M3A const_1 C2 C3 C4 N1 180.000 0.0 1 +M3A sp2_sp2_1 C3 C4 N1 C5 180.000 5.0 2 +M3A const_2 C11 C12 C13 C8 0.000 0.0 1 +M3A const_3 C4 C14 C15 C1 0.000 0.0 1 +M3A const_4 C C1 C15 C14 180.000 0.0 1 +M3A const_5 C7 N4 N6 C5 180.000 0.0 1 +M3A const_6 C C1 C2 C3 180.000 0.0 1 +M3A const_7 N1 C5 N6 N4 180.000 0.0 1 +M3A sp2_sp2_2 N6 C5 N1 C4 180.000 5.0 2 +M3A const_8 N1 C5 N2 C6 180.000 0.0 1 +M3A const_9 C1 C2 C3 C4 0.000 0.0 1 +M3A sp2_sp2_3 N4 C6 N3 H6 180.000 5.0 2 +M3A const_10 N3 C6 N4 C7 0.000 0.0 1 +M3A const_11 N3 C6 N2 C5 180.000 0.0 1 +M3A sp2_sp2_4 N5 C7 N4 N6 0.000 5.0 2 +M3A sp2_sp2_5 O C7 N5 C8 0.000 5.0 2 +M3A const_12 C12 C13 C8 N5 180.000 0.0 1 +M3A sp2_sp2_6 C13 C8 N5 C7 180.000 5.0 2 +M3A const_13 N5 C8 C9 C10 180.000 0.0 1 +M3A const_14 C11 C10 C9 C8 0.000 0.0 1 +M3A const_15 C9 C10 C11 C12 0.000 0.0 1 +M3A const_16 C10 C11 C12 C13 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -M3A plan-1 C 0.020 -M3A plan-1 C1 0.020 -M3A plan-1 C14 0.020 -M3A plan-1 C15 0.020 -M3A plan-1 C2 0.020 -M3A plan-1 C3 0.020 -M3A plan-1 C4 0.020 -M3A plan-1 H10 0.020 -M3A plan-1 H11 0.020 -M3A plan-1 H12 0.020 -M3A plan-1 H9 0.020 -M3A plan-1 N1 0.020 -M3A plan-2 C10 0.020 -M3A plan-2 C11 0.020 -M3A plan-2 C12 0.020 -M3A plan-2 C13 0.020 -M3A plan-2 C8 0.020 -M3A plan-2 C9 0.020 -M3A plan-2 H2 0.020 -M3A plan-2 H3 0.020 -M3A plan-2 H4 0.020 -M3A plan-2 H5 0.020 -M3A plan-2 H8 0.020 -M3A plan-2 N5 0.020 -M3A plan-3 C5 0.020 -M3A plan-3 C6 0.020 -M3A plan-3 C7 0.020 -M3A plan-3 N1 0.020 -M3A plan-3 N2 0.020 -M3A plan-3 N3 0.020 -M3A plan-3 N4 0.020 -M3A plan-3 N6 0.020 -M3A plan-4 C4 0.020 -M3A plan-4 C5 0.020 -M3A plan-4 H1 0.020 -M3A plan-4 N1 0.020 -M3A plan-5 C7 0.020 -M3A plan-5 N4 0.020 -M3A plan-5 N5 0.020 -M3A plan-5 O 0.020 -M3A plan-6 C6 0.020 -M3A plan-6 H6 0.020 -M3A plan-6 H7 0.020 -M3A plan-6 N3 0.020 -M3A plan-7 C7 0.020 -M3A plan-7 C8 0.020 -M3A plan-7 H13 0.020 -M3A plan-7 N5 0.020 +M3A plan-1 C 0.020 +M3A plan-1 C1 0.020 +M3A plan-1 C14 0.020 +M3A plan-1 C15 0.020 +M3A plan-1 C2 0.020 +M3A plan-1 C3 0.020 +M3A plan-1 C4 0.020 +M3A plan-1 H10 0.020 +M3A plan-1 H11 0.020 +M3A plan-1 H12 0.020 +M3A plan-1 H9 0.020 +M3A plan-1 N1 0.020 +M3A plan-2 C10 0.020 +M3A plan-2 C11 0.020 +M3A plan-2 C12 0.020 +M3A plan-2 C13 0.020 +M3A plan-2 C8 0.020 +M3A plan-2 C9 0.020 +M3A plan-2 H2 0.020 +M3A plan-2 H3 0.020 +M3A plan-2 H4 0.020 +M3A plan-2 H5 0.020 +M3A plan-2 H8 0.020 +M3A plan-2 N5 0.020 +M3A plan-3 C5 0.020 +M3A plan-3 C6 0.020 +M3A plan-3 C7 0.020 +M3A plan-3 N1 0.020 +M3A plan-3 N2 0.020 +M3A plan-3 N3 0.020 +M3A plan-3 N4 0.020 +M3A plan-3 N6 0.020 +M3A plan-4 C4 0.020 +M3A plan-4 C5 0.020 +M3A plan-4 H1 0.020 +M3A plan-4 N1 0.020 +M3A plan-5 C7 0.020 +M3A plan-5 N4 0.020 +M3A plan-5 N5 0.020 +M3A plan-5 O 0.020 +M3A plan-6 C6 0.020 +M3A plan-6 H6 0.020 +M3A plan-6 H7 0.020 +M3A plan-6 N3 0.020 +M3A plan-7 C7 0.020 +M3A plan-7 C8 0.020 +M3A plan-7 H13 0.020 +M3A plan-7 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +M3A ring-1 C4 YES +M3A ring-1 C14 YES +M3A ring-1 C15 YES +M3A ring-1 C1 YES +M3A ring-1 C2 YES +M3A ring-1 C3 YES +M3A ring-2 C8 YES +M3A ring-2 C9 YES +M3A ring-2 C10 YES +M3A ring-2 C11 YES +M3A ring-2 C12 YES +M3A ring-2 C13 YES +M3A ring-3 C5 YES +M3A ring-3 C6 YES +M3A ring-3 N2 YES +M3A ring-3 N4 YES +M3A ring-3 N6 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -M3A SMILES ACDLabs 12.01 c1(ccc(C#N)cc1)Nc3nc(N)n(C(=O)Nc2ccccc2)n3 -M3A InChI InChI 1.03 InChI=1S/C16H13N7O/c17-10-11-6-8-13(9-7-11)19-15-21-14(18)23(22-15)16(24)20-12-4-2-1-3-5-12/h1-9H,(H,20,24)(H3,18,19,21,22) -M3A InChIKey InChI 1.03 CYMJSSGSRPDYFG-UHFFFAOYSA-N -M3A SMILES_CANONICAL CACTVS 3.385 Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3ccccc3 -M3A SMILES CACTVS 3.385 Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3ccccc3 -M3A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1ccc(cc1)NC(=O)n2c(nc(n2)Nc3ccc(cc3)C#N)N -M3A SMILES "OpenEye OEToolkits" 2.0.7 c1ccc(cc1)NC(=O)n2c(nc(n2)Nc3ccc(cc3)C#N)N +M3A SMILES ACDLabs 12.01 "c1(ccc(C#N)cc1)Nc3nc(N)n(C(=O)Nc2ccccc2)n3" +M3A InChI InChI 1.03 "InChI=1S/C16H13N7O/c17-10-11-6-8-13(9-7-11)19-15-21-14(18)23(22-15)16(24)20-12-4-2-1-3-5-12/h1-9H,(H,20,24)(H3,18,19,21,22)" +M3A InChIKey InChI 1.03 CYMJSSGSRPDYFG-UHFFFAOYSA-N +M3A SMILES_CANONICAL CACTVS 3.385 "Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3ccccc3" +M3A SMILES CACTVS 3.385 "Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3ccccc3" +M3A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NC(=O)n2c(nc(n2)Nc3ccc(cc3)C#N)N" +M3A SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NC(=O)n2c(nc(n2)Nc3ccc(cc3)C#N)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -M3A acedrg 243 "dictionary generator" -M3A acedrg_database 11 "data source" -M3A rdkit 2017.03.2 "Chemoinformatics tool" -M3A refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +M3A acedrg 326 "dictionary generator" +M3A acedrg_database 12 "data source" +M3A rdkit 2023.03.3 "Chemoinformatics tool" +M3A servalcat 0.4.120 'optimization tool' diff --git a/m/M3D.cif b/m/M3D.cif index 1c9308da1..819ed150b 100644 --- a/m/M3D.cif +++ b/m/M3D.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,153 +7,220 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -M3D M3D 7-(3-cyano-4-hydroxyphenyl)-N-[2-(morpholin-4-yl)ethyl]dibenzo[b,f]oxepine-10-carboxamide NON-POLYMER 60 35 . -# +M3D M3D "7-(3-cyano-4-hydroxyphenyl)-N-[2-(morpholin-4-yl)ethyl]dibenzo[b,f]oxepine-10-carboxamide" NON-POLYMER 60 35 . + data_comp_M3D -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -M3D C1 C C1 0 4.765 -0.085 100.951 -M3D C2 C C 0 3.646 -0.325 101.658 -M3D C3 C CR6 0 6.045 1.396 102.542 -M3D O1 O O2 0 5.077 1.225 103.535 -M3D O2 O O 0 2.083 -1.746 102.557 -M3D O3 O OH1 0 -0.610 7.355 106.387 -M3D C11 C CR16 0 3.158 2.652 103.946 -M3D C12 C CR6 0 1.824 2.997 103.690 -M3D C13 C CR16 0 1.102 2.242 102.765 -M3D C14 C CR16 0 1.681 1.173 102.101 -M3D C15 C C 0 3.029 -1.627 101.775 -M3D C16 C CR6 0 1.199 4.147 104.393 -M3D C17 C CR16 0 0.019 3.991 105.114 -M3D C18 C CR16 0 -0.580 5.051 105.775 -M3D C19 C CR6 0 -0.003 6.313 105.726 -M3D C20 C CR6 0 1.193 6.500 105.001 -M3D C21 C CR16 0 1.779 5.417 104.343 -M3D C22 C CH2 0 2.800 -3.977 101.070 -M3D C23 C CH2 0 1.561 -3.945 100.203 -M3D C24 C CH2 0 1.295 -6.281 99.561 -M3D C25 C CH2 0 0.441 -7.511 99.741 -M3D C26 C CH2 0 -1.458 -6.192 100.099 -M3D C27 C CH2 0 -0.646 -4.932 99.935 -M3D C28 C CSP 0 1.805 7.800 104.939 -M3D C10 C CR6 0 3.748 1.573 103.287 -M3D C4 C CR6 0 5.918 0.767 101.295 -M3D C5 C CR16 0 6.921 0.978 100.342 -M3D C6 C CR16 0 8.011 1.770 100.616 -M3D C7 C CR16 0 8.121 2.377 101.858 -M3D C8 C CR16 0 7.148 2.193 102.818 -M3D C9 C CR6 0 3.007 0.807 102.363 -M3D N1 N NH1 0 3.481 -2.690 101.101 -M3D N2 N NT 0 0.748 -5.160 100.338 -M3D N3 N NSP 0 2.300 8.836 104.849 -M3D O4 O O2 0 -0.908 -7.275 99.359 -M3D H1 H H 0 4.804 -0.502 100.101 -M3D H2 H H 0 -0.202 7.752 107.033 -M3D H3 H H 0 3.660 3.150 104.567 -M3D H4 H H 0 0.203 2.466 102.585 -M3D H5 H H 0 1.175 0.672 101.485 -M3D H6 H H 0 -0.386 3.139 105.157 -M3D H7 H H 0 -1.379 4.919 106.257 -M3D H8 H H 0 2.577 5.538 103.858 -M3D H9 H H 0 3.418 -4.651 100.726 -M3D H10 H H 0 2.554 -4.235 101.981 -M3D H11 H H 0 1.829 -3.836 99.269 -M3D H12 H H 0 1.023 -3.167 100.450 -M3D H13 H H 0 2.212 -6.475 99.857 -M3D H14 H H 0 1.324 -6.039 98.609 -M3D H15 H H 0 0.806 -8.238 99.198 -M3D H16 H H 0 0.468 -7.789 100.679 -M3D H17 H H 0 -2.373 -6.027 99.793 -M3D H18 H H 0 -1.493 -6.433 101.046 -M3D H19 H H 0 -1.037 -4.218 100.487 -M3D H20 H H 0 -0.673 -4.642 98.996 -M3D H21 H H 0 6.846 0.567 99.499 -M3D H22 H H 0 8.679 1.899 99.964 -M3D H23 H H 0 8.867 2.921 102.051 -M3D H24 H H 0 7.230 2.608 103.658 -M3D H25 H H 0 4.230 -2.636 100.668 +M3D C1 C1 C C1 0 5.428 -0.411 101.556 +M3D C2 C2 C C 0 4.163 -0.431 102.035 +M3D C3 C3 C CR6 0 6.440 1.817 102.283 +M3D O1 O1 O O 0 5.299 2.255 102.948 +M3D O2 O2 O O 0 2.892 -2.182 102.980 +M3D O3 O3 O OH1 0 -1.416 7.076 105.885 +M3D C11 C4 C CR16 0 3.213 2.967 103.544 +M3D C12 C5 C CR6 0 1.818 2.890 103.683 +M3D C13 C6 C CR16 0 1.244 1.680 103.278 +M3D C14 C7 C CR16 0 1.990 0.643 102.750 +M3D C15 C8 C C 0 3.475 -1.809 101.955 +M3D C16 C9 C CR6 0 0.987 4.027 104.276 +M3D C17 C10 C CR16 0 -0.359 3.869 104.619 +M3D C18 C11 C CR16 0 -1.124 4.889 105.153 +M3D C19 C12 C CR6 0 -0.578 6.143 105.360 +M3D C20 C13 C CR6 0 0.765 6.348 105.019 +M3D C21 C14 C CR16 0 1.524 5.306 104.483 +M3D C22 C15 C CH2 0 2.967 -3.969 100.783 +M3D C23 C16 C CH2 0 1.647 -3.828 100.047 +M3D C24 C17 C CH2 0 0.700 -5.937 99.108 +M3D C25 C18 C CH2 0 -0.143 -7.143 99.452 +M3D C26 C19 C CH2 0 -1.427 -5.866 101.009 +M3D C27 C20 C CH2 0 -0.618 -4.626 100.709 +M3D C28 C21 C CSP 0 1.375 7.634 105.217 +M3D C10 C22 C CR6 0 3.958 1.918 103.044 +M3D C4 C23 C CR6 0 6.491 0.603 101.578 +M3D C5 C24 C CR16 0 7.692 0.284 100.929 +M3D C6 C25 C CR16 0 8.754 1.151 100.918 +M3D C7 C26 C CR16 0 8.659 2.359 101.577 +M3D C8 C27 C CR16 0 7.506 2.701 102.246 +M3D C9 C28 C CR6 0 3.377 0.732 102.580 +M3D N1 N1 N NH1 0 3.623 -2.664 100.904 +M3D N2 N2 N N30 0 0.753 -4.982 100.250 +M3D N3 N3 N NSP 0 1.863 8.655 105.376 +M3D O4 O4 O O2 0 -1.451 -6.775 99.903 +M3D H1 H1 H H 0 5.689 -1.220 101.155 +M3D H2 H2 H H 0 -1.053 7.841 106.003 +M3D H3 H3 H H 0 3.666 3.747 103.803 +M3D H4 H4 H H 0 0.312 1.561 103.345 +M3D H5 H5 H H 0 1.540 -0.134 102.481 +M3D H6 H6 H H 0 -0.772 3.033 104.504 +M3D H7 H7 H H 0 -2.026 4.733 105.376 +M3D H8 H8 H H 0 2.436 5.476 104.260 +M3D H9 H9 H H 0 3.553 -4.579 100.290 +M3D H10 H10 H H 0 2.813 -4.350 101.671 +M3D H11 H11 H H 0 1.205 -3.005 100.350 +M3D H12 H12 H H 0 1.829 -3.710 99.089 +M3D H13 H13 H H 0 0.325 -5.491 98.317 +M3D H14 H14 H H 0 1.609 -6.234 98.885 +M3D H15 H15 H H 0 0.310 -7.669 100.149 +M3D H16 H16 H H 0 -0.229 -7.709 98.655 +M3D H17 H17 H H 0 -1.052 -6.317 101.798 +M3D H18 H18 H H 0 -2.348 -5.602 101.221 +M3D H19 H19 H H 0 -1.074 -4.096 100.018 +M3D H20 H20 H H 0 -0.561 -4.077 101.522 +M3D H21 H21 H H 0 7.764 -0.539 100.476 +M3D H22 H22 H H 0 9.546 0.921 100.461 +M3D H23 H23 H H 0 9.389 2.958 101.571 +M3D H24 H24 H H 0 7.448 3.526 102.693 +M3D H25 H25 H H 0 4.099 -2.434 100.214 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +M3D C1 C(C[6a]C[6a]2)(CC[6a]C)(H) +M3D C2 C(C[6a]C[6a]2)(CC[6a]H)(CNO) +M3D C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC[6a]){1|C<3>,2|H<1>} +M3D O1 O(C[6a]C[6a]2)2 +M3D O2 O(CCN) +M3D O3 O(C[6a]C[6a]2)(H) +M3D C11 C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(H){1|H<1>,4|C<3>} +M3D C12 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|O<2>,3|C<3>,3|H<1>} +M3D C13 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +M3D C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|O<2>,2|C<3>} +M3D C15 C(CC[6a]C)(NCH)(O) +M3D C16 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<2>,3|C<3>,3|H<1>} +M3D C17 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +M3D C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,2|C<3>} +M3D C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OH){1|C<3>,2|H<1>} +M3D C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN){1|H<1>,2|C<3>} +M3D C21 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){1|H<1>,1|O<2>,3|C<3>} +M3D C22 C(CN[6]HH)(NCH)(H)2 +M3D C23 C(N[6]C[6]2)(CHHN)(H)2 +M3D C24 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +M3D C25 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +M3D C26 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +M3D C27 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +M3D C28 C(C[6a]C[6a]2)(N) +M3D C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC[6a]){1|H<1>,2|C<3>} +M3D C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCH){1|C<3>,2|H<1>} +M3D C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +M3D C6 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +M3D C7 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +M3D C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +M3D C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCC){1|C<3>,2|H<1>} +M3D N1 N(CCHH)(CCO)(H) +M3D N2 N[6](C[6]C[6]HH)2(CCHH){1|O<2>,4|H<1>} +M3D N3 N(CC[6a]) +M3D O4 O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +M3D H1 H(CC[6a]C) +M3D H2 H(OC[6a]) +M3D H3 H(C[6a]C[6a]2) +M3D H4 H(C[6a]C[6a]2) +M3D H5 H(C[6a]C[6a]2) +M3D H6 H(C[6a]C[6a]2) +M3D H7 H(C[6a]C[6a]2) +M3D H8 H(C[6a]C[6a]2) +M3D H9 H(CCHN) +M3D H10 H(CCHN) +M3D H11 H(CN[6]CH) +M3D H12 H(CN[6]CH) +M3D H13 H(C[6]C[6]N[6]H) +M3D H14 H(C[6]C[6]N[6]H) +M3D H15 H(C[6]C[6]O[6]H) +M3D H16 H(C[6]C[6]O[6]H) +M3D H17 H(C[6]C[6]O[6]H) +M3D H18 H(C[6]C[6]O[6]H) +M3D H19 H(C[6]C[6]N[6]H) +M3D H20 H(C[6]C[6]N[6]H) +M3D H21 H(C[6a]C[6a]2) +M3D H22 H(C[6a]C[6a]2) +M3D H23 H(C[6a]C[6a]2) +M3D H24 H(C[6a]C[6a]2) +M3D H25 H(NCC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -M3D C24 C25 SINGLE n 1.506 0.0100 1.506 0.0100 -M3D C24 N2 SINGLE n 1.464 0.0116 1.464 0.0116 -M3D C25 O4 SINGLE n 1.420 0.0100 1.420 0.0100 -M3D C26 O4 SINGLE n 1.420 0.0100 1.420 0.0100 -M3D C27 N2 SINGLE n 1.464 0.0116 1.464 0.0116 -M3D C26 C27 SINGLE n 1.506 0.0100 1.506 0.0100 -M3D C23 N2 SINGLE n 1.464 0.0106 1.464 0.0106 -M3D C22 C23 SINGLE n 1.511 0.0100 1.511 0.0100 -M3D C5 C6 SINGLE y 1.373 0.0108 1.373 0.0108 -M3D C6 C7 DOUBLE y 1.383 0.0123 1.383 0.0123 -M3D C4 C5 DOUBLE y 1.396 0.0100 1.396 0.0100 -M3D C22 N1 SINGLE n 1.453 0.0100 1.453 0.0100 -M3D C15 N1 SINGLE n 1.330 0.0100 1.330 0.0100 -M3D C7 C8 SINGLE y 1.375 0.0106 1.375 0.0106 -M3D C1 C4 SINGLE n 1.471 0.0100 1.471 0.0100 -M3D C3 C4 SINGLE y 1.393 0.0102 1.393 0.0102 -M3D C1 C2 DOUBLE n 1.342 0.0100 1.342 0.0100 -M3D C2 C15 SINGLE n 1.405 0.0200 1.405 0.0200 -M3D C2 C9 SINGLE n 1.462 0.0200 1.462 0.0200 -M3D O2 C15 DOUBLE n 1.231 0.0100 1.231 0.0100 -M3D C3 C8 DOUBLE y 1.383 0.0100 1.383 0.0100 -M3D C3 O1 SINGLE n 1.392 0.0119 1.392 0.0119 -M3D C14 C9 SINGLE y 1.395 0.0113 1.395 0.0113 -M3D C13 C14 DOUBLE y 1.382 0.0101 1.382 0.0101 -M3D C10 C9 DOUBLE y 1.403 0.0131 1.403 0.0131 -M3D C12 C13 SINGLE y 1.392 0.0100 1.392 0.0100 -M3D O1 C10 SINGLE n 1.394 0.0103 1.394 0.0103 -M3D C11 C10 SINGLE y 1.388 0.0133 1.388 0.0133 -M3D C11 C12 DOUBLE y 1.398 0.0100 1.398 0.0100 -M3D C12 C16 SINGLE n 1.486 0.0100 1.486 0.0100 -M3D C16 C17 DOUBLE y 1.388 0.0100 1.388 0.0100 -M3D C16 C21 SINGLE y 1.392 0.0100 1.392 0.0100 -M3D C17 C18 SINGLE y 1.383 0.0100 1.383 0.0100 -M3D C20 C21 DOUBLE y 1.390 0.0116 1.390 0.0116 -M3D C18 C19 DOUBLE y 1.386 0.0100 1.386 0.0100 -M3D C19 C20 SINGLE y 1.406 0.0100 1.406 0.0100 -M3D C20 C28 SINGLE n 1.438 0.0100 1.438 0.0100 -M3D O3 C19 SINGLE n 1.374 0.0155 1.374 0.0155 -M3D C28 N3 TRIPLE n 1.149 0.0200 1.149 0.0200 -M3D C1 H1 SINGLE n 1.082 0.0130 0.948 0.0200 -M3D O3 H2 SINGLE n 0.966 0.0059 0.861 0.0200 -M3D C11 H3 SINGLE n 1.082 0.0130 0.941 0.0135 -M3D C13 H4 SINGLE n 1.082 0.0130 0.944 0.0200 -M3D C14 H5 SINGLE n 1.082 0.0130 0.942 0.0137 -M3D C17 H6 SINGLE n 1.082 0.0130 0.945 0.0186 -M3D C18 H7 SINGLE n 1.082 0.0130 0.942 0.0170 -M3D C21 H8 SINGLE n 1.082 0.0130 0.942 0.0131 -M3D C22 H9 SINGLE n 1.089 0.0100 0.978 0.0100 -M3D C22 H10 SINGLE n 1.089 0.0100 0.978 0.0100 -M3D C23 H11 SINGLE n 1.089 0.0100 0.977 0.0152 -M3D C23 H12 SINGLE n 1.089 0.0100 0.977 0.0152 -M3D C24 H13 SINGLE n 1.089 0.0100 0.983 0.0103 -M3D C24 H14 SINGLE n 1.089 0.0100 0.983 0.0103 -M3D C25 H15 SINGLE n 1.089 0.0100 0.978 0.0127 -M3D C25 H16 SINGLE n 1.089 0.0100 0.978 0.0127 -M3D C26 H17 SINGLE n 1.089 0.0100 0.978 0.0127 -M3D C26 H18 SINGLE n 1.089 0.0100 0.978 0.0127 -M3D C27 H19 SINGLE n 1.089 0.0100 0.983 0.0103 -M3D C27 H20 SINGLE n 1.089 0.0100 0.983 0.0103 -M3D C5 H21 SINGLE n 1.082 0.0130 0.941 0.0168 -M3D C6 H22 SINGLE n 1.082 0.0130 0.943 0.0180 -M3D C7 H23 SINGLE n 1.082 0.0130 0.943 0.0183 -M3D C8 H24 SINGLE n 1.082 0.0130 0.941 0.0179 -M3D N1 H25 SINGLE n 1.016 0.0100 0.870 0.0200 +M3D C24 C25 SINGLE n 1.506 0.0113 1.506 0.0113 +M3D C24 N2 SINGLE n 1.465 0.0136 1.465 0.0136 +M3D C25 O4 SINGLE n 1.420 0.0130 1.420 0.0130 +M3D C26 O4 SINGLE n 1.420 0.0130 1.420 0.0130 +M3D C27 N2 SINGLE n 1.465 0.0136 1.465 0.0136 +M3D C26 C27 SINGLE n 1.506 0.0113 1.506 0.0113 +M3D C23 N2 SINGLE n 1.462 0.0100 1.462 0.0100 +M3D C22 C23 SINGLE n 1.517 0.0143 1.517 0.0143 +M3D C5 C6 SINGLE y 1.374 0.0124 1.374 0.0124 +M3D C6 C7 DOUBLE y 1.383 0.0129 1.383 0.0129 +M3D C4 C5 DOUBLE y 1.399 0.0100 1.399 0.0100 +M3D C22 N1 SINGLE n 1.460 0.0122 1.460 0.0122 +M3D C15 N1 SINGLE n 1.334 0.0170 1.334 0.0170 +M3D C7 C8 SINGLE y 1.376 0.0119 1.376 0.0119 +M3D C1 C4 SINGLE n 1.470 0.0100 1.470 0.0100 +M3D C3 C4 SINGLE y 1.409 0.0168 1.409 0.0168 +M3D C1 C2 DOUBLE n 1.345 0.0100 1.345 0.0100 +M3D C2 C15 SINGLE n 1.503 0.0162 1.503 0.0162 +M3D C2 C9 SINGLE n 1.490 0.0100 1.490 0.0100 +M3D O2 C15 DOUBLE n 1.232 0.0126 1.232 0.0126 +M3D C3 C8 DOUBLE y 1.383 0.0134 1.383 0.0134 +M3D C3 O1 SINGLE n 1.395 0.0138 1.395 0.0138 +M3D C14 C9 SINGLE y 1.394 0.0100 1.394 0.0100 +M3D C13 C14 DOUBLE y 1.382 0.0135 1.382 0.0135 +M3D C10 C9 DOUBLE y 1.392 0.0129 1.392 0.0129 +M3D C12 C13 SINGLE y 1.393 0.0106 1.393 0.0106 +M3D O1 C10 SINGLE n 1.386 0.0104 1.386 0.0104 +M3D C11 C10 SINGLE y 1.380 0.0100 1.380 0.0100 +M3D C11 C12 DOUBLE y 1.398 0.0100 1.398 0.0100 +M3D C12 C16 SINGLE n 1.486 0.0138 1.486 0.0138 +M3D C16 C17 DOUBLE y 1.390 0.0100 1.390 0.0100 +M3D C16 C21 SINGLE y 1.392 0.0106 1.392 0.0106 +M3D C17 C18 SINGLE y 1.383 0.0100 1.383 0.0100 +M3D C20 C21 DOUBLE y 1.395 0.0100 1.395 0.0100 +M3D C18 C19 DOUBLE y 1.390 0.0141 1.390 0.0141 +M3D C19 C20 SINGLE y 1.399 0.0100 1.399 0.0100 +M3D C20 C28 SINGLE n 1.436 0.0100 1.436 0.0100 +M3D O3 C19 SINGLE n 1.354 0.0131 1.354 0.0131 +M3D C28 N3 TRIPLE n 1.143 0.0104 1.143 0.0104 +M3D C1 H1 SINGLE n 1.085 0.0150 0.943 0.0200 +M3D O3 H2 SINGLE n 0.966 0.0059 0.858 0.0200 +M3D C11 H3 SINGLE n 1.085 0.0150 0.941 0.0133 +M3D C13 H4 SINGLE n 1.085 0.0150 0.945 0.0145 +M3D C14 H5 SINGLE n 1.085 0.0150 0.942 0.0169 +M3D C17 H6 SINGLE n 1.085 0.0150 0.945 0.0190 +M3D C18 H7 SINGLE n 1.085 0.0150 0.942 0.0176 +M3D C21 H8 SINGLE n 1.085 0.0150 0.961 0.0200 +M3D C22 H9 SINGLE n 1.092 0.0100 0.979 0.0175 +M3D C22 H10 SINGLE n 1.092 0.0100 0.979 0.0175 +M3D C23 H11 SINGLE n 1.092 0.0100 0.981 0.0117 +M3D C23 H12 SINGLE n 1.092 0.0100 0.981 0.0117 +M3D C24 H13 SINGLE n 1.092 0.0100 0.982 0.0103 +M3D C24 H14 SINGLE n 1.092 0.0100 0.982 0.0103 +M3D C25 H15 SINGLE n 1.092 0.0100 0.981 0.0188 +M3D C25 H16 SINGLE n 1.092 0.0100 0.981 0.0188 +M3D C26 H17 SINGLE n 1.092 0.0100 0.981 0.0188 +M3D C26 H18 SINGLE n 1.092 0.0100 0.981 0.0188 +M3D C27 H19 SINGLE n 1.092 0.0100 0.982 0.0103 +M3D C27 H20 SINGLE n 1.092 0.0100 0.982 0.0103 +M3D C5 H21 SINGLE n 1.085 0.0150 0.942 0.0169 +M3D C6 H22 SINGLE n 1.085 0.0150 0.943 0.0175 +M3D C7 H23 SINGLE n 1.085 0.0150 0.944 0.0200 +M3D C8 H24 SINGLE n 1.085 0.0150 0.941 0.0175 +M3D N1 H25 SINGLE n 1.013 0.0120 0.871 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -162,115 +228,116 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -M3D C4 C1 C2 128.842 1.75 -M3D C4 C1 H1 115.827 1.50 -M3D C2 C1 H1 115.331 1.50 -M3D C1 C2 C15 121.358 3.00 -M3D C1 C2 C9 123.423 2.13 -M3D C15 C2 C9 115.219 3.00 -M3D C4 C3 C8 120.108 1.50 -M3D C4 C3 O1 119.129 2.59 -M3D C8 C3 O1 120.763 2.24 -M3D C3 O1 C10 118.627 2.27 -M3D C19 O3 H2 120.000 3.00 -M3D C10 C11 C12 120.218 1.50 -M3D C10 C11 H3 119.866 1.50 -M3D C12 C11 H3 119.916 1.50 -M3D C13 C12 C11 118.567 1.50 -M3D C13 C12 C16 121.194 1.50 -M3D C11 C12 C16 120.239 1.50 -M3D C14 C13 C12 121.413 1.50 -M3D C14 C13 H4 119.286 1.50 -M3D C12 C13 H4 119.301 1.50 -M3D C9 C14 C13 120.707 1.50 -M3D C9 C14 H5 119.394 1.50 -M3D C13 C14 H5 119.898 1.50 -M3D N1 C15 C2 118.786 3.00 -M3D N1 C15 O2 122.280 1.83 -M3D C2 C15 O2 118.934 2.18 -M3D C12 C16 C17 121.202 1.50 -M3D C12 C16 C21 120.934 1.50 -M3D C17 C16 C21 117.864 1.50 -M3D C16 C17 C18 122.075 1.50 -M3D C16 C17 H6 119.106 1.50 -M3D C18 C17 H6 118.819 1.50 -M3D C17 C18 C19 120.256 1.50 -M3D C17 C18 H7 120.063 1.50 -M3D C19 C18 H7 119.691 1.50 -M3D C18 C19 C20 119.916 1.50 -M3D C18 C19 O3 120.042 3.00 -M3D C20 C19 O3 120.042 3.00 -M3D C21 C20 C19 119.555 1.50 -M3D C21 C20 C28 120.546 1.50 -M3D C19 C20 C28 119.899 1.50 -M3D C16 C21 C20 120.326 1.50 -M3D C16 C21 H8 119.508 1.50 -M3D C20 C21 H8 120.166 1.50 -M3D C23 C22 N1 112.253 1.69 -M3D C23 C22 H9 109.519 1.50 -M3D C23 C22 H10 109.519 1.50 -M3D N1 C22 H9 109.102 1.50 -M3D N1 C22 H10 109.102 1.50 -M3D H9 C22 H10 107.996 1.50 -M3D N2 C23 C22 112.109 1.50 -M3D N2 C23 H11 109.229 1.50 -M3D N2 C23 H12 109.229 1.50 -M3D C22 C23 H11 109.198 1.50 -M3D C22 C23 H12 109.198 1.50 -M3D H11 C23 H12 108.078 1.50 -M3D C25 C24 N2 110.272 1.50 -M3D C25 C24 H13 109.668 1.50 -M3D C25 C24 H14 109.668 1.50 -M3D N2 C24 H13 109.589 1.50 -M3D N2 C24 H14 109.589 1.50 -M3D H13 C24 H14 108.316 1.50 -M3D C24 C25 O4 111.652 1.50 -M3D C24 C25 H15 109.301 1.50 -M3D C24 C25 H16 109.301 1.50 -M3D O4 C25 H15 109.195 1.50 -M3D O4 C25 H16 109.195 1.50 -M3D H15 C25 H16 108.175 1.50 -M3D O4 C26 C27 111.652 1.50 -M3D O4 C26 H17 109.195 1.50 -M3D O4 C26 H18 109.195 1.50 -M3D C27 C26 H17 109.301 1.50 -M3D C27 C26 H18 109.301 1.50 -M3D H17 C26 H18 108.175 1.50 -M3D N2 C27 C26 110.272 1.50 -M3D N2 C27 H19 109.589 1.50 -M3D N2 C27 H20 109.589 1.50 -M3D C26 C27 H19 109.668 1.50 -M3D C26 C27 H20 109.668 1.50 -M3D H19 C27 H20 108.316 1.50 -M3D C20 C28 N3 177.968 1.50 -M3D C9 C10 O1 119.319 2.59 -M3D C9 C10 C11 120.355 1.50 -M3D O1 C10 C11 120.327 3.00 -M3D C5 C4 C1 120.942 2.30 -M3D C5 C4 C3 118.494 1.50 -M3D C1 C4 C3 120.564 2.33 -M3D C6 C5 C4 121.493 1.50 -M3D C6 C5 H21 119.485 1.50 -M3D C4 C5 H21 119.023 1.50 -M3D C5 C6 C7 120.055 1.50 -M3D C5 C6 H22 119.927 1.50 -M3D C7 C6 H22 120.018 1.50 -M3D C6 C7 C8 120.555 1.50 -M3D C6 C7 H23 119.907 1.50 -M3D C8 C7 H23 119.538 1.50 -M3D C7 C8 C3 119.296 1.50 -M3D C7 C8 H24 120.347 1.50 -M3D C3 C8 H24 120.357 1.50 -M3D C2 C9 C14 120.692 1.50 -M3D C2 C9 C10 120.567 1.64 -M3D C14 C9 C10 118.740 1.50 -M3D C22 N1 C15 123.023 1.50 -M3D C22 N1 H25 118.247 1.83 -M3D C15 N1 H25 118.729 2.08 -M3D C24 N2 C27 108.582 1.50 -M3D C24 N2 C23 111.301 1.72 -M3D C27 N2 C23 111.301 1.72 -M3D C25 O4 C26 109.829 1.50 +M3D C4 C1 C2 128.975 2.14 +M3D C4 C1 H1 116.103 1.50 +M3D C2 C1 H1 114.922 1.50 +M3D C1 C2 C15 119.942 3.00 +M3D C1 C2 C9 123.780 3.00 +M3D C15 C2 C9 116.278 3.00 +M3D C4 C3 C8 119.562 2.35 +M3D C4 C3 O1 120.171 1.50 +M3D C8 C3 O1 120.267 3.00 +M3D C3 O1 C10 119.641 3.00 +M3D C19 O3 H2 108.427 3.00 +M3D C10 C11 C12 120.612 1.50 +M3D C10 C11 H3 119.680 1.50 +M3D C12 C11 H3 119.707 1.50 +M3D C13 C12 C11 118.744 1.50 +M3D C13 C12 C16 121.091 1.50 +M3D C11 C12 C16 120.166 3.00 +M3D C14 C13 C12 121.423 1.50 +M3D C14 C13 H4 119.277 1.50 +M3D C12 C13 H4 119.300 1.50 +M3D C9 C14 C13 120.748 1.50 +M3D C9 C14 H5 119.378 1.50 +M3D C13 C14 H5 119.873 1.50 +M3D N1 C15 C2 117.527 3.00 +M3D N1 C15 O2 122.364 3.00 +M3D C2 C15 O2 120.109 3.00 +M3D C12 C16 C17 121.059 1.50 +M3D C12 C16 C21 121.023 1.50 +M3D C17 C16 C21 117.919 1.50 +M3D C16 C17 C18 122.114 1.50 +M3D C16 C17 H6 119.074 1.50 +M3D C18 C17 H6 118.812 1.50 +M3D C17 C18 C19 120.264 1.50 +M3D C17 C18 H7 120.049 1.50 +M3D C19 C18 H7 119.687 1.50 +M3D C18 C19 C20 119.468 1.50 +M3D C18 C19 O3 120.562 3.00 +M3D C20 C19 O3 119.970 3.00 +M3D C21 C20 C19 119.878 1.50 +M3D C21 C20 C28 120.563 1.50 +M3D C19 C20 C28 119.559 1.50 +M3D C16 C21 C20 120.358 1.50 +M3D C16 C21 H8 119.490 1.50 +M3D C20 C21 H8 120.153 1.50 +M3D C23 C22 N1 111.825 3.00 +M3D C23 C22 H9 109.402 1.50 +M3D C23 C22 H10 109.402 1.50 +M3D N1 C22 H9 109.104 1.50 +M3D N1 C22 H10 109.104 1.50 +M3D H9 C22 H10 107.951 1.50 +M3D N2 C23 C22 112.410 1.50 +M3D N2 C23 H11 109.181 1.50 +M3D N2 C23 H12 109.181 1.50 +M3D C22 C23 H11 109.111 1.50 +M3D C22 C23 H12 109.111 1.50 +M3D H11 C23 H12 107.858 2.42 +M3D C25 C24 N2 110.238 1.50 +M3D C25 C24 H13 109.683 1.50 +M3D C25 C24 H14 109.683 1.50 +M3D N2 C24 H13 109.603 1.50 +M3D N2 C24 H14 109.603 1.50 +M3D H13 C24 H14 108.330 1.71 +M3D C24 C25 O4 111.608 1.50 +M3D C24 C25 H15 109.319 1.50 +M3D C24 C25 H16 109.319 1.50 +M3D O4 C25 H15 109.192 1.50 +M3D O4 C25 H16 109.192 1.50 +M3D H15 C25 H16 108.237 1.54 +M3D O4 C26 C27 111.608 1.50 +M3D O4 C26 H17 109.192 1.50 +M3D O4 C26 H18 109.192 1.50 +M3D C27 C26 H17 109.319 1.50 +M3D C27 C26 H18 109.319 1.50 +M3D H17 C26 H18 108.237 1.54 +M3D N2 C27 C26 110.238 1.50 +M3D N2 C27 H19 109.603 1.50 +M3D N2 C27 H20 109.603 1.50 +M3D C26 C27 H19 109.683 1.50 +M3D C26 C27 H20 109.683 1.50 +M3D H19 C27 H20 108.330 1.71 +M3D C20 C28 N3 180.000 3.00 +M3D C9 C10 O1 120.569 1.50 +M3D C9 C10 C11 119.739 2.35 +M3D O1 C10 C11 119.692 3.00 +M3D C5 C4 C1 121.002 3.00 +M3D C5 C4 C3 118.557 1.50 +M3D C1 C4 C3 120.441 3.00 +M3D C6 C5 C4 121.528 1.50 +M3D C6 C5 H21 119.511 1.50 +M3D C4 C5 H21 118.961 1.50 +M3D C5 C6 C7 120.215 1.50 +M3D C5 C6 H22 119.837 1.50 +M3D C7 C6 H22 119.947 1.50 +M3D C6 C7 C8 120.672 1.50 +M3D C6 C7 H23 119.859 1.50 +M3D C8 C7 H23 119.469 1.50 +M3D C7 C8 C3 119.465 1.50 +M3D C7 C8 H24 120.351 1.50 +M3D C3 C8 H24 120.183 1.50 +M3D C2 C9 C14 120.529 1.96 +M3D C2 C9 C10 120.737 2.00 +M3D C14 C9 C10 118.733 1.50 +M3D C22 N1 C15 122.845 1.50 +M3D C22 N1 H25 118.406 3.00 +M3D C15 N1 H25 118.750 3.00 +M3D C24 N2 C27 108.709 1.50 +M3D C24 N2 C23 111.619 3.00 +M3D C27 N2 C23 111.619 3.00 +M3D C25 O4 C26 109.840 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -281,43 +348,43 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -M3D sp2_sp2_9 C4 C1 C2 C15 180.000 5.0 2 -M3D sp2_sp2_5 C2 C1 C4 C5 180.000 5.0 2 -M3D sp2_sp2_1 C2 C15 N1 C22 180.000 5.0 2 -M3D const_23 C12 C16 C17 C18 180.000 10.0 2 -M3D const_71 C12 C16 C21 C20 180.000 10.0 2 -M3D const_25 C16 C17 C18 C19 0.000 10.0 2 -M3D const_30 C17 C18 C19 O3 180.000 10.0 2 -M3D const_36 O3 C19 C20 C28 0.000 10.0 2 -M3D const_39 C28 C20 C21 C16 180.000 10.0 2 -M3D other_tor_1 N3 C28 C20 C21 90.000 10.0 1 -M3D sp3_sp3_43 N1 C22 C23 N2 180.000 10.0 3 -M3D sp2_sp3_2 C15 N1 C22 C23 120.000 10.0 6 -M3D sp3_sp3_38 C22 C23 N2 C24 -60.000 10.0 3 -M3D sp3_sp3_1 N2 C24 C25 O4 60.000 10.0 3 -M3D sp3_sp3_32 C25 C24 N2 C23 -60.000 10.0 3 -M3D sp2_sp2_13 N1 C15 C2 C1 180.000 5.0 2 -M3D sp2_sp2_17 C1 C2 C9 C14 180.000 5.0 2 -M3D sp3_sp3_10 C24 C25 O4 C26 -60.000 10.0 3 -M3D sp3_sp3_16 O4 C26 C27 N2 -60.000 10.0 3 -M3D sp3_sp3_13 C27 C26 O4 C25 60.000 10.0 3 -M3D sp3_sp3_26 C26 C27 N2 C23 180.000 10.0 3 -M3D const_sp2_sp2_8 O1 C10 C9 C2 0.000 5.0 2 -M3D const_47 C1 C4 C5 C6 180.000 10.0 2 -M3D const_49 C4 C5 C6 C7 0.000 10.0 2 -M3D const_53 C5 C6 C7 C8 0.000 10.0 2 -M3D const_57 C6 C7 C8 C3 0.000 10.0 2 -M3D const_44 O1 C3 C4 C1 0.000 10.0 2 -M3D const_63 O1 C3 C8 C7 180.000 10.0 2 -M3D sp2_sp2_21 C4 C3 O1 C10 180.000 5.0 2 -M3D sp2_sp2_23 C9 C10 O1 C3 180.000 5.0 2 -M3D sp2_sp2_29 C18 C19 O3 H2 180.000 5.0 2 -M3D const_sp2_sp2_3 O1 C10 C11 C12 180.000 5.0 2 -M3D const_65 C10 C11 C12 C13 0.000 10.0 2 -M3D sp2_sp2_25 C13 C12 C16 C17 180.000 5.0 2 -M3D const_17 C11 C12 C13 C14 0.000 10.0 2 -M3D const_13 C12 C13 C14 C9 0.000 10.0 2 -M3D const_10 C13 C14 C9 C2 180.000 10.0 2 +M3D sp2_sp2_1 C4 C1 C2 C15 180.000 5.0 2 +M3D sp2_sp2_2 C2 C1 C4 C5 180.000 5.0 2 +M3D sp2_sp2_3 C2 C15 N1 C22 180.000 5.0 2 +M3D const_0 C12 C16 C17 C18 180.000 0.0 1 +M3D const_1 C12 C16 C21 C20 180.000 0.0 1 +M3D const_2 C16 C17 C18 C19 0.000 0.0 1 +M3D const_3 C17 C18 C19 O3 180.000 0.0 1 +M3D const_4 O3 C19 C20 C28 0.000 0.0 1 +M3D const_5 C28 C20 C21 C16 180.000 0.0 1 +M3D sp3_sp3_1 N1 C22 C23 N2 180.000 10.0 3 +M3D sp2_sp3_1 C15 N1 C22 C23 120.000 20.0 6 +M3D sp3_sp3_2 C22 C23 N2 C24 -60.000 10.0 3 +M3D sp3_sp3_3 N2 C24 C25 O4 60.000 10.0 3 +M3D sp3_sp3_4 C25 C24 N2 C23 -60.000 10.0 3 +M3D sp2_sp2_4 N1 C15 C2 C1 180.000 5.0 2 +M3D sp2_sp2_5 C1 C2 C9 C14 180.000 5.0 2 +M3D sp3_sp3_5 C24 C25 O4 C26 -60.000 10.0 3 +M3D sp3_sp3_6 O4 C26 C27 N2 -60.000 10.0 3 +M3D sp3_sp3_7 C27 C26 O4 C25 60.000 10.0 3 +M3D sp3_sp3_8 C26 C27 N2 C23 180.000 10.0 3 +M3D const_6 O1 C10 C9 C2 0.000 0.0 1 +M3D const_7 C1 C4 C5 C6 180.000 0.0 1 +M3D const_8 C4 C5 C6 C7 0.000 0.0 1 +M3D const_9 C5 C6 C7 C8 0.000 0.0 1 +M3D const_10 C6 C7 C8 C3 0.000 0.0 1 +M3D const_11 O1 C3 C4 C1 0.000 0.0 1 +M3D const_12 O1 C3 C8 C7 180.000 0.0 1 +M3D sp2_sp2_6 C4 C3 O1 C10 180.000 5.0 2 +M3D sp2_sp2_7 C9 C10 O1 C3 180.000 5.0 2 +M3D sp2_sp2_8 C18 C19 O3 H2 180.000 5.0 2 +M3D const_13 O1 C10 C11 C12 180.000 0.0 1 +M3D const_14 C10 C11 C12 C13 0.000 0.0 1 +M3D sp2_sp2_9 C13 C12 C16 C17 180.000 5.0 2 +M3D const_15 C11 C12 C13 C14 0.000 0.0 1 +M3D const_16 C12 C13 C14 C9 0.000 0.0 1 +M3D const_17 C13 C14 C9 C2 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -326,83 +393,116 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -M3D chir_1 N2 C24 C27 C23 both +M3D chir_1 N2 C24 C27 C23 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -M3D plan-1 C12 0.020 -M3D plan-1 C16 0.020 -M3D plan-1 C17 0.020 -M3D plan-1 C18 0.020 -M3D plan-1 C19 0.020 -M3D plan-1 C20 0.020 -M3D plan-1 C21 0.020 -M3D plan-1 C28 0.020 -M3D plan-1 H6 0.020 -M3D plan-1 H7 0.020 -M3D plan-1 H8 0.020 -M3D plan-1 O3 0.020 -M3D plan-2 C10 0.020 -M3D plan-2 C11 0.020 -M3D plan-2 C12 0.020 -M3D plan-2 C13 0.020 -M3D plan-2 C14 0.020 -M3D plan-2 C16 0.020 -M3D plan-2 C2 0.020 -M3D plan-2 C9 0.020 -M3D plan-2 H3 0.020 -M3D plan-2 H4 0.020 -M3D plan-2 H5 0.020 -M3D plan-2 O1 0.020 -M3D plan-3 C1 0.020 -M3D plan-3 C3 0.020 -M3D plan-3 C4 0.020 -M3D plan-3 C5 0.020 -M3D plan-3 C6 0.020 -M3D plan-3 C7 0.020 -M3D plan-3 C8 0.020 -M3D plan-3 H21 0.020 -M3D plan-3 H22 0.020 -M3D plan-3 H23 0.020 -M3D plan-3 H24 0.020 -M3D plan-3 O1 0.020 -M3D plan-4 C1 0.020 -M3D plan-4 C2 0.020 -M3D plan-4 C4 0.020 -M3D plan-4 H1 0.020 -M3D plan-5 C1 0.020 -M3D plan-5 C15 0.020 -M3D plan-5 C2 0.020 -M3D plan-5 C9 0.020 -M3D plan-6 C15 0.020 -M3D plan-6 C2 0.020 -M3D plan-6 N1 0.020 -M3D plan-6 O2 0.020 -M3D plan-7 C15 0.020 -M3D plan-7 C22 0.020 -M3D plan-7 H25 0.020 -M3D plan-7 N1 0.020 +M3D plan-1 C12 0.020 +M3D plan-1 C16 0.020 +M3D plan-1 C17 0.020 +M3D plan-1 C18 0.020 +M3D plan-1 C19 0.020 +M3D plan-1 C20 0.020 +M3D plan-1 C21 0.020 +M3D plan-1 C28 0.020 +M3D plan-1 H6 0.020 +M3D plan-1 H7 0.020 +M3D plan-1 H8 0.020 +M3D plan-1 O3 0.020 +M3D plan-2 C10 0.020 +M3D plan-2 C11 0.020 +M3D plan-2 C12 0.020 +M3D plan-2 C13 0.020 +M3D plan-2 C14 0.020 +M3D plan-2 C16 0.020 +M3D plan-2 C2 0.020 +M3D plan-2 C9 0.020 +M3D plan-2 H3 0.020 +M3D plan-2 H4 0.020 +M3D plan-2 H5 0.020 +M3D plan-2 O1 0.020 +M3D plan-3 C1 0.020 +M3D plan-3 C3 0.020 +M3D plan-3 C4 0.020 +M3D plan-3 C5 0.020 +M3D plan-3 C6 0.020 +M3D plan-3 C7 0.020 +M3D plan-3 C8 0.020 +M3D plan-3 H21 0.020 +M3D plan-3 H22 0.020 +M3D plan-3 H23 0.020 +M3D plan-3 H24 0.020 +M3D plan-3 O1 0.020 +M3D plan-4 C1 0.020 +M3D plan-4 C2 0.020 +M3D plan-4 C4 0.020 +M3D plan-4 H1 0.020 +M3D plan-5 C1 0.020 +M3D plan-5 C15 0.020 +M3D plan-5 C2 0.020 +M3D plan-5 C9 0.020 +M3D plan-6 C15 0.020 +M3D plan-6 C2 0.020 +M3D plan-6 N1 0.020 +M3D plan-6 O2 0.020 +M3D plan-7 C15 0.020 +M3D plan-7 C22 0.020 +M3D plan-7 H25 0.020 +M3D plan-7 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +M3D ring-1 C16 YES +M3D ring-1 C17 YES +M3D ring-1 C18 YES +M3D ring-1 C19 YES +M3D ring-1 C20 YES +M3D ring-1 C21 YES +M3D ring-2 C24 NO +M3D ring-2 C25 NO +M3D ring-2 C26 NO +M3D ring-2 C27 NO +M3D ring-2 N2 NO +M3D ring-2 O4 NO +M3D ring-3 C11 YES +M3D ring-3 C12 YES +M3D ring-3 C13 YES +M3D ring-3 C14 YES +M3D ring-3 C10 YES +M3D ring-3 C9 YES +M3D ring-4 C3 YES +M3D ring-4 C4 YES +M3D ring-4 C5 YES +M3D ring-4 C6 YES +M3D ring-4 C7 YES +M3D ring-4 C8 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -M3D SMILES ACDLabs 12.01 C2=C(C(=O)NCCN1CCOCC1)c4ccc(cc4Oc3c2cccc3)c5ccc(O)c(C#N)c5 -M3D InChI InChI 1.03 InChI=1S/C28H25N3O4/c29-18-22-15-19(6-8-25(22)32)20-5-7-23-24(28(33)30-9-10-31-11-13-34-14-12-31)16-21-3-1-2-4-26(21)35-27(23)17-20/h1-8,15-17,32H,9-14H2,(H,30,33) -M3D InChIKey InChI 1.03 WKDYAACRENBHRU-UHFFFAOYSA-N -M3D SMILES_CANONICAL CACTVS 3.385 Oc1ccc(cc1C#N)c2ccc3c(Oc4ccccc4C=C3C(=O)NCCN5CCOCC5)c2 -M3D SMILES CACTVS 3.385 Oc1ccc(cc1C#N)c2ccc3c(Oc4ccccc4C=C3C(=O)NCCN5CCOCC5)c2 -M3D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1ccc2c(c1)C=C(c3ccc(cc3O2)c4ccc(c(c4)C#N)O)C(=O)NCCN5CCOCC5 -M3D SMILES "OpenEye OEToolkits" 2.0.7 c1ccc2c(c1)C=C(c3ccc(cc3O2)c4ccc(c(c4)C#N)O)C(=O)NCCN5CCOCC5 +M3D SMILES ACDLabs 12.01 "C2=C(C(=O)NCCN1CCOCC1)c4ccc(cc4Oc3c2cccc3)c5ccc(O)c(C#N)c5" +M3D InChI InChI 1.03 "InChI=1S/C28H25N3O4/c29-18-22-15-19(6-8-25(22)32)20-5-7-23-24(28(33)30-9-10-31-11-13-34-14-12-31)16-21-3-1-2-4-26(21)35-27(23)17-20/h1-8,15-17,32H,9-14H2,(H,30,33)" +M3D InChIKey InChI 1.03 WKDYAACRENBHRU-UHFFFAOYSA-N +M3D SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(cc1C#N)c2ccc3c(Oc4ccccc4C=C3C(=O)NCCN5CCOCC5)c2" +M3D SMILES CACTVS 3.385 "Oc1ccc(cc1C#N)c2ccc3c(Oc4ccccc4C=C3C(=O)NCCN5CCOCC5)c2" +M3D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C=C(c3ccc(cc3O2)c4ccc(c(c4)C#N)O)C(=O)NCCN5CCOCC5" +M3D SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C=C(c3ccc(cc3O2)c4ccc(c(c4)C#N)O)C(=O)NCCN5CCOCC5" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -M3D acedrg 243 "dictionary generator" -M3D acedrg_database 11 "data source" -M3D rdkit 2017.03.2 "Chemoinformatics tool" -M3D refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +M3D acedrg 326 "dictionary generator" +M3D acedrg_database 12 "data source" +M3D rdkit 2023.03.3 "Chemoinformatics tool" +M3D servalcat 0.4.120 'optimization tool' diff --git a/m/M3V.cif b/m/M3V.cif index 9ee841beb..6361ddd94 100644 --- a/m/M3V.cif +++ b/m/M3V.cif @@ -20,96 +20,140 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -M3V N1 N N NT2 0 75.249 -2.176 12.715 -M3V CA1 CA C CH1 0 73.785 -2.376 12.730 -M3V C3 C C C 0 72.126 -1.287 9.738 -M3V O3 O O O 0 70.962 -0.861 9.594 -M3V CB1 CB1 C CH1 0 73.368 -3.408 13.798 -M3V CB2 CB2 C C1 0 71.110 1.255 14.683 -M3V CG1 CG1 C CH3 0 73.821 -4.806 13.441 -M3V OG1 OG1 O OH1 0 73.916 -3.043 15.063 -M3V CG2 CG2 C CR6 0 70.618 0.944 16.018 -M3V CD1 CD1 C CR16 0 70.139 -0.335 16.337 -M3V CD2 CD2 C CR16 0 70.608 1.914 17.030 -M3V CE1 CE1 C CR16 0 69.670 -0.633 17.609 -M3V CE2 CE2 C CR16 0 70.140 1.624 18.304 -M3V CZ CZ C CR6 0 69.670 0.348 18.594 -M3V C1 C1 C CR5 0 73.056 -1.076 12.910 -M3V C2 C2 C CR5 0 71.908 0.785 12.380 -M3V CA2 CA2 C CR5 0 71.838 0.511 13.832 -M3V CA3 CA3 C CH2 0 73.104 -0.371 10.470 -M3V CN CN C CSP 0 69.184 0.042 19.916 -M3V N2 N2 N NRD5 0 72.636 -0.620 14.095 -M3V N3 N3 N NT 0 72.750 -0.194 11.872 -M3V N40 N40 N NSP 0 68.822 -0.193 20.982 -M3V O2 O2 O O 0 71.366 1.652 11.710 -M3V OXT OXT O OC -1 72.572 -2.383 9.346 -M3V H H H H 0 75.445 -1.472 12.180 -M3V H2 H2 H H 0 75.630 -2.903 12.335 -M3V HA1 HA H H 0 73.538 -2.766 11.857 -M3V H8 H8 H H 0 72.376 -3.400 13.882 -M3V H9 H9 H H 0 70.887 2.113 14.363 -M3V HG21 HG21 H H 0 73.473 -5.437 14.097 -M3V HG22 HG22 H H 0 74.794 -4.843 13.441 -M3V HG23 HG23 H H 0 73.487 -5.042 12.557 -M3V HG1 HG1 H H 0 73.459 -3.403 15.681 -M3V H14 H14 H H 0 70.136 -1.003 15.675 -M3V H15 H15 H H 0 70.924 2.780 16.840 -M3V H16 H16 H H 0 69.353 -1.498 17.800 -M3V H17 H17 H H 0 70.142 2.291 18.967 -M3V HA31 H18 H H 0 73.114 0.507 10.025 -M3V HA32 H19 H H 0 74.009 -0.752 10.407 +M3V N1 N N N32 0 74.900 -2.488 13.830 +M3V CA1 CA C CH1 0 73.769 -2.558 12.869 +M3V C3 C C C 0 71.899 -1.764 9.772 +M3V O3 O O O 0 70.755 -1.390 9.442 +M3V CB1 CB1 C CH1 0 72.806 -3.744 13.124 +M3V CB2 CB2 C C1 0 71.325 1.323 14.572 +M3V CG1 CG1 C CH3 0 73.344 -5.086 12.648 +M3V OG1 OG1 O OH1 0 72.483 -3.789 14.513 +M3V CG2 CG2 C CR6 0 71.029 1.247 16.004 +M3V CD1 CD1 C CR16 0 71.204 0.103 16.790 +M3V CD2 CD2 C CR16 0 70.554 2.394 16.648 +M3V CE1 CE1 C CR16 0 70.906 0.096 18.136 +M3V CE2 CE2 C CR16 0 70.257 2.401 17.993 +M3V CZ CZ C CR6 0 70.433 1.248 18.743 +M3V C1 C1 C CR5 0 73.004 -1.248 12.866 +M3V C2 C2 C CR5 0 71.964 0.662 12.263 +M3V CA2 CA2 C CR5 0 71.919 0.450 13.729 +M3V CA3 CA3 C CH2 0 72.827 -0.700 10.358 +M3V CN CN C CSP 0 70.126 1.248 20.150 +M3V N2 N2 N N20 0 72.621 -0.732 14.016 +M3V N3 N3 N NH0 0 72.618 -0.461 11.778 +M3V N40 N40 N NSP 0 69.881 1.248 21.266 +M3V O2 O2 O O 0 71.525 1.582 11.588 +M3V OXT OXT O OC -1 72.357 -2.921 9.671 +M3V H H H H 0 75.466 -3.194 13.726 +M3V H2 H2 H H 0 75.385 -1.730 13.690 +M3V HA1 HA1 H H 0 74.165 -2.701 11.976 +M3V H8 H8 H H 0 71.962 -3.578 12.639 +M3V H9 H9 H H 0 71.051 2.129 14.154 +M3V HG21 HG21 H H 0 72.697 -5.783 12.849 +M3V HG22 HG22 H H 0 74.182 -5.284 13.102 +M3V HG23 HG23 H H 0 73.496 -5.056 11.688 +M3V HG1 HG1 H H 0 71.811 -4.317 14.661 +M3V H14 H14 H H 0 71.518 -0.687 16.390 +M3V H15 H15 H H 0 70.430 3.183 16.147 +M3V H16 H16 H H 0 71.029 -0.692 18.639 +M3V H17 H17 H H 0 69.935 3.189 18.400 +M3V HA31 HA31 H H 0 72.703 0.132 9.861 +M3V HA32 HA32 H H 0 73.753 -0.978 10.214 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +M3V N1 N(CC[5]CH)(H)2 +M3V CA1 C(C[5]N[5]2)(CCHO)(NHH)(H) +M3V C3 C(CN[5]HH)(O)2 +M3V O3 O(CCO) +M3V CB1 C(CC[5]HN)(CH3)(OH)(H) +M3V CB2 C(C[5]C[5]N[5])(C[6a]C[6a]2)(H) +M3V CG1 C(CCHO)(H)3 +M3V OG1 O(CCCH)(H) +M3V CG2 C[6a](C[6a]C[6a]H)2(CC[5]H){1|C<3>,2|H<1>} +M3V CD1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +M3V CD2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +M3V CE1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +M3V CE2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +M3V CZ C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +M3V C1 C[5](N[5]C[5]C)(N[5]C[5])(CCHN){1|C<3>,1|O<1>} +M3V C2 C[5](C[5]N[5]C)(N[5]C[5]C)(O){1|C<4>} +M3V CA2 C[5](C[5]N[5]O)(N[5]C[5])(CC[6a]H){2|C<4>} +M3V CA3 C(N[5]C[5]2)(COO)(H)2 +M3V CN C(C[6a]C[6a]2)(N) +M3V N2 N[5](C[5]C[5]C)(C[5]N[5]C){1|C<4>,1|O<1>} +M3V N3 N[5](C[5]C[5]O)(C[5]N[5]C)(CCHH){1|C<3>} +M3V N40 N(CC[6a]) +M3V O2 O(C[5]C[5]N[5]) +M3V OXT O(CCO) +M3V H H(NCH) +M3V H2 H(NCH) +M3V HA1 H(CC[5]CN) +M3V H8 H(CCCO) +M3V H9 H(CC[6a]C[5]) +M3V HG21 H(CCHH) +M3V HG22 H(CCHH) +M3V HG23 H(CCHH) +M3V HG1 H(OC) +M3V H14 H(C[6a]C[6a]2) +M3V H15 H(C[6a]C[6a]2) +M3V H16 H(C[6a]C[6a]2) +M3V H17 H(C[6a]C[6a]2) +M3V HA31 H(CN[5]CH) +M3V HA32 H(CN[5]CH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -M3V C3 O3 DOUBLE n 1.247 0.0187 1.247 0.0187 -M3V C3 CA3 SINGLE n 1.527 0.0103 1.527 0.0103 -M3V CA3 N3 SINGLE n 1.455 0.0119 1.455 0.0119 -M3V C2 N3 SINGLE n 1.390 0.0200 1.390 0.0200 -M3V C1 N3 SINGLE n 1.389 0.0200 1.389 0.0200 -M3V C2 O2 DOUBLE n 1.223 0.0102 1.223 0.0102 -M3V N1 CA1 SINGLE n 1.475 0.0140 1.475 0.0140 -M3V CA1 C1 SINGLE n 1.497 0.0125 1.497 0.0125 -M3V CA1 CB1 SINGLE n 1.540 0.0114 1.540 0.0114 -M3V C2 CA2 SINGLE n 1.480 0.0112 1.480 0.0112 -M3V CB1 CG1 SINGLE n 1.511 0.0143 1.511 0.0143 -M3V C1 N2 DOUBLE n 1.329 0.0200 1.329 0.0200 -M3V CB1 OG1 SINGLE n 1.426 0.0179 1.426 0.0179 -M3V CA2 N2 SINGLE n 1.408 0.0100 1.408 0.0100 -M3V CB2 CA2 DOUBLE n 1.344 0.0100 1.344 0.0100 -M3V CB2 CG2 SINGLE n 1.456 0.0100 1.456 0.0100 -M3V CG2 CD1 DOUBLE y 1.399 0.0100 1.399 0.0100 -M3V CG2 CD2 SINGLE y 1.399 0.0100 1.399 0.0100 -M3V CD1 CE1 SINGLE y 1.383 0.0120 1.383 0.0120 -M3V CD2 CE2 DOUBLE y 1.383 0.0120 1.383 0.0120 -M3V CE1 CZ DOUBLE y 1.386 0.0109 1.386 0.0109 -M3V CE2 CZ SINGLE y 1.386 0.0109 1.386 0.0109 -M3V CZ CN SINGLE n 1.441 0.0112 1.441 0.0112 -M3V CN N40 TRIPLE n 1.149 0.0200 1.149 0.0200 -M3V C3 OXT SINGLE n 1.247 0.0187 1.247 0.0187 -M3V N1 H SINGLE n 1.036 0.0160 0.905 0.0200 -M3V N1 H2 SINGLE n 1.036 0.0160 0.905 0.0200 -M3V CA1 HA1 SINGLE n 1.089 0.0100 0.988 0.0164 -M3V CB1 H8 SINGLE n 1.089 0.0100 0.995 0.0200 -M3V CB2 H9 SINGLE n 1.082 0.0130 0.942 0.0176 -M3V CG1 HG21 SINGLE n 1.089 0.0100 0.974 0.0145 -M3V CG1 HG22 SINGLE n 1.089 0.0100 0.974 0.0145 -M3V CG1 HG23 SINGLE n 1.089 0.0100 0.974 0.0145 -M3V OG1 HG1 SINGLE n 0.970 0.0120 0.848 0.0200 -M3V CD1 H14 SINGLE n 1.082 0.0130 0.941 0.0168 -M3V CD2 H15 SINGLE n 1.082 0.0130 0.941 0.0168 -M3V CE1 H16 SINGLE n 1.082 0.0130 0.941 0.0168 -M3V CE2 H17 SINGLE n 1.082 0.0130 0.941 0.0168 -M3V CA3 HA31 SINGLE n 1.089 0.0100 0.984 0.0200 -M3V CA3 HA32 SINGLE n 1.089 0.0100 0.984 0.0200 +M3V C3 O3 DOUBLE n 1.248 0.0194 1.248 0.0194 +M3V C3 CA3 SINGLE n 1.529 0.0130 1.529 0.0130 +M3V CA3 N3 SINGLE n 1.448 0.0100 1.448 0.0100 +M3V C2 N3 SINGLE n 1.380 0.0100 1.380 0.0100 +M3V C1 N3 SINGLE n 1.364 0.0200 1.364 0.0200 +M3V C2 O2 DOUBLE n 1.220 0.0100 1.220 0.0100 +M3V N1 CA1 SINGLE n 1.478 0.0159 1.478 0.0159 +M3V CA1 C1 SINGLE n 1.497 0.0167 1.497 0.0167 +M3V CA1 CB1 SINGLE n 1.541 0.0103 1.541 0.0103 +M3V C2 CA2 SINGLE n 1.482 0.0100 1.482 0.0100 +M3V CB1 CG1 SINGLE n 1.518 0.0100 1.518 0.0100 +M3V C1 N2 DOUBLE n 1.314 0.0197 1.314 0.0197 +M3V CB1 OG1 SINGLE n 1.424 0.0100 1.424 0.0100 +M3V CA2 N2 SINGLE n 1.407 0.0100 1.407 0.0100 +M3V CB2 CA2 DOUBLE n 1.346 0.0100 1.346 0.0100 +M3V CB2 CG2 SINGLE n 1.455 0.0117 1.455 0.0117 +M3V CG2 CD1 DOUBLE y 1.396 0.0100 1.396 0.0100 +M3V CG2 CD2 SINGLE y 1.396 0.0100 1.396 0.0100 +M3V CD1 CE1 SINGLE y 1.378 0.0100 1.378 0.0100 +M3V CD2 CE2 DOUBLE y 1.378 0.0100 1.378 0.0100 +M3V CE1 CZ DOUBLE y 1.388 0.0115 1.388 0.0115 +M3V CE2 CZ SINGLE y 1.388 0.0115 1.388 0.0115 +M3V CZ CN SINGLE n 1.440 0.0107 1.440 0.0107 +M3V CN N40 TRIPLE n 1.143 0.0104 1.143 0.0104 +M3V C3 OXT SINGLE n 1.248 0.0194 1.248 0.0194 +M3V N1 H SINGLE n 1.018 0.0520 0.910 0.0200 +M3V N1 H2 SINGLE n 1.018 0.0520 0.910 0.0200 +M3V CA1 HA1 SINGLE n 1.092 0.0100 0.987 0.0200 +M3V CB1 H8 SINGLE n 1.092 0.0100 0.987 0.0100 +M3V CB2 H9 SINGLE n 1.085 0.0150 0.946 0.0191 +M3V CG1 HG21 SINGLE n 1.092 0.0100 0.972 0.0156 +M3V CG1 HG22 SINGLE n 1.092 0.0100 0.972 0.0156 +M3V CG1 HG23 SINGLE n 1.092 0.0100 0.972 0.0156 +M3V OG1 HG1 SINGLE n 0.972 0.0180 0.864 0.0200 +M3V CD1 H14 SINGLE n 1.085 0.0150 0.942 0.0169 +M3V CD2 H15 SINGLE n 1.085 0.0150 0.942 0.0169 +M3V CE1 H16 SINGLE n 1.085 0.0150 0.943 0.0163 +M3V CE2 H17 SINGLE n 1.085 0.0150 0.943 0.0163 +M3V CA3 HA31 SINGLE n 1.092 0.0100 0.977 0.0109 +M3V CA3 HA32 SINGLE n 1.092 0.0100 0.977 0.0109 loop_ _chem_comp_angle.comp_id @@ -118,72 +162,72 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -M3V CA1 N1 H 107.811 3.00 -M3V CA1 N1 H2 107.811 3.00 -M3V H N1 H2 107.163 3.00 -M3V N1 CA1 C1 111.849 2.38 -M3V N1 CA1 CB1 111.883 2.59 -M3V N1 CA1 HA1 107.543 1.50 -M3V C1 CA1 CB1 111.339 2.21 -M3V C1 CA1 HA1 109.382 1.50 -M3V CB1 CA1 HA1 107.122 1.71 -M3V O3 C3 CA3 116.671 2.08 -M3V O3 C3 OXT 126.658 1.50 -M3V CA3 C3 OXT 116.671 2.08 -M3V CA1 CB1 CG1 111.094 2.85 -M3V CA1 CB1 OG1 109.933 2.33 -M3V CA1 CB1 H8 109.444 3.00 -M3V CG1 CB1 OG1 109.686 2.24 -M3V CG1 CB1 H8 109.344 1.50 -M3V OG1 CB1 H8 108.183 1.96 -M3V CA2 CB2 CG2 130.252 1.50 -M3V CA2 CB2 H9 114.517 1.50 -M3V CG2 CB2 H9 115.231 1.50 -M3V CB1 CG1 HG21 109.508 1.50 -M3V CB1 CG1 HG22 109.508 1.50 -M3V CB1 CG1 HG23 109.508 1.50 +M3V CA1 N1 H 109.508 3.00 +M3V CA1 N1 H2 109.508 3.00 +M3V H N1 H2 107.839 3.00 +M3V N1 CA1 C1 111.302 3.00 +M3V N1 CA1 CB1 111.845 3.00 +M3V N1 CA1 HA1 107.607 1.50 +M3V C1 CA1 CB1 111.121 3.00 +M3V C1 CA1 HA1 109.451 1.50 +M3V CB1 CA1 HA1 107.036 2.15 +M3V O3 C3 CA3 116.816 3.00 +M3V O3 C3 OXT 126.368 1.50 +M3V CA3 C3 OXT 116.816 3.00 +M3V CA1 CB1 CG1 112.369 1.50 +M3V CA1 CB1 OG1 109.860 3.00 +M3V CA1 CB1 H8 109.239 3.00 +M3V CG1 CB1 OG1 109.962 3.00 +M3V CG1 CB1 H8 109.069 3.00 +M3V OG1 CB1 H8 108.176 3.00 +M3V CA2 CB2 CG2 130.016 1.50 +M3V CA2 CB2 H9 114.677 1.50 +M3V CG2 CB2 H9 115.307 1.50 +M3V CB1 CG1 HG21 109.500 1.50 +M3V CB1 CG1 HG22 109.500 1.50 +M3V CB1 CG1 HG23 109.500 1.50 M3V HG21 CG1 HG22 109.425 1.50 M3V HG21 CG1 HG23 109.425 1.50 M3V HG22 CG1 HG23 109.425 1.50 -M3V CB1 OG1 HG1 109.265 3.00 -M3V CB2 CG2 CD1 121.172 2.71 -M3V CB2 CG2 CD2 121.172 2.71 -M3V CD1 CG2 CD2 117.655 1.50 -M3V CG2 CD1 CE1 121.310 1.50 +M3V CB1 OG1 HG1 109.126 3.00 +M3V CB2 CG2 CD1 121.181 3.00 +M3V CB2 CG2 CD2 121.181 3.00 +M3V CD1 CG2 CD2 117.638 1.50 +M3V CG2 CD1 CE1 121.298 1.50 M3V CG2 CD1 H14 119.243 1.50 -M3V CE1 CD1 H14 119.448 1.50 -M3V CG2 CD2 CE2 121.310 1.50 +M3V CE1 CD1 H14 119.459 1.50 +M3V CG2 CD2 CE2 121.298 1.50 M3V CG2 CD2 H15 119.243 1.50 -M3V CE2 CD2 H15 119.448 1.50 -M3V CD1 CE1 CZ 119.819 1.50 -M3V CD1 CE1 H16 119.828 1.50 -M3V CZ CE1 H16 120.353 1.50 -M3V CD2 CE2 CZ 119.819 1.50 -M3V CD2 CE2 H17 119.828 1.50 -M3V CZ CE2 H17 120.353 1.50 -M3V CE1 CZ CE2 120.088 1.50 -M3V CE1 CZ CN 119.956 1.50 -M3V CE2 CZ CN 119.956 1.50 -M3V N3 C1 CA1 123.353 1.78 -M3V N3 C1 N2 113.888 2.45 -M3V CA1 C1 N2 122.760 3.00 -M3V N3 C2 O2 123.439 1.70 -M3V N3 C2 CA2 106.808 2.39 -M3V O2 C2 CA2 129.753 1.50 -M3V C2 CA2 N2 108.356 1.50 -M3V C2 CA2 CB2 122.584 1.50 -M3V N2 CA2 CB2 129.060 1.50 -M3V C3 CA3 N3 111.766 2.45 -M3V C3 CA3 HA31 108.833 1.50 -M3V C3 CA3 HA32 108.833 1.50 -M3V N3 CA3 HA31 109.063 1.50 -M3V N3 CA3 HA32 109.063 1.50 -M3V HA31 CA3 HA32 107.842 1.50 -M3V CZ CN N40 177.968 1.50 -M3V C1 N2 CA2 107.157 3.00 -M3V CA3 N3 C2 124.548 1.95 -M3V CA3 N3 C1 122.606 2.27 -M3V C2 N3 C1 109.935 2.71 +M3V CE2 CD2 H15 119.459 1.50 +M3V CD1 CE1 CZ 119.814 1.50 +M3V CD1 CE1 H16 119.855 1.50 +M3V CZ CE1 H16 120.332 1.50 +M3V CD2 CE2 CZ 119.814 1.50 +M3V CD2 CE2 H17 119.855 1.50 +M3V CZ CE2 H17 120.332 1.50 +M3V CE1 CZ CE2 120.138 1.50 +M3V CE1 CZ CN 119.931 1.50 +M3V CE2 CZ CN 119.931 1.50 +M3V N3 C1 CA1 124.072 3.00 +M3V N3 C1 N2 112.449 1.50 +M3V CA1 C1 N2 123.479 3.00 +M3V N3 C2 O2 125.358 1.50 +M3V N3 C2 CA2 103.778 1.50 +M3V O2 C2 CA2 130.864 1.50 +M3V C2 CA2 N2 108.656 1.50 +M3V C2 CA2 CB2 122.433 1.50 +M3V N2 CA2 CB2 128.911 1.50 +M3V C3 CA3 N3 113.834 1.50 +M3V C3 CA3 HA31 108.814 1.50 +M3V C3 CA3 HA32 108.814 1.50 +M3V N3 CA3 HA31 109.204 1.50 +M3V N3 CA3 HA32 109.204 1.50 +M3V HA31 CA3 HA32 108.190 3.00 +M3V CZ CN N40 180.000 3.00 +M3V C1 N2 CA2 106.719 1.55 +M3V CA3 N3 C2 122.740 1.50 +M3V CA3 N3 C1 128.863 1.50 +M3V C2 N3 C1 108.397 1.50 loop_ _chem_comp_tor.comp_id @@ -195,27 +239,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -M3V sp3_sp3_3 CB1 CA1 N1 H 60.000 10.0 3 -M3V const_17 CG2 CD2 CE2 CZ 0.000 10.0 2 -M3V const_10 CD1 CE1 CZ CN 180.000 10.0 2 -M3V const_14 CD2 CE2 CZ CN 180.000 10.0 2 -M3V other_tor_1 N40 CN CZ CE1 90.000 10.0 1 -M3V sp2_sp2_16 CA1 C1 N2 CA2 180.000 5.0 2 -M3V sp2_sp2_4 CA1 C1 N3 CA3 0.000 5.0 2 -M3V sp2_sp2_12 O2 C2 CA2 CB2 0.000 5.0 2 -M3V sp2_sp2_8 O2 C2 N3 CA3 0.000 5.0 2 -M3V sp2_sp2_14 CB2 CA2 N2 C1 180.000 5.0 2 -M3V sp2_sp3_8 C2 N3 CA3 C3 -90.000 10.0 6 -M3V sp2_sp3_13 N3 C1 CA1 N1 150.000 10.0 6 -M3V sp3_sp3_7 N1 CA1 CB1 CG1 180.000 10.0 3 -M3V sp2_sp3_2 O3 C3 CA3 N3 120.000 10.0 6 -M3V sp3_sp3_16 CA1 CB1 CG1 HG21 180.000 10.0 3 -M3V sp3_sp3_25 CA1 CB1 OG1 HG1 180.000 10.0 3 -M3V sp2_sp2_17 C2 CA2 CB2 CG2 180.000 5.0 2 -M3V sp2_sp2_21 CA2 CB2 CG2 CD1 180.000 5.0 2 -M3V const_22 CE2 CD2 CG2 CB2 180.000 10.0 2 -M3V const_sp2_sp2_2 CE1 CD1 CG2 CB2 180.000 5.0 2 -M3V const_sp2_sp2_5 CG2 CD1 CE1 CZ 0.000 5.0 2 +M3V sp3_sp3_1 CB1 CA1 N1 H 60.000 10.0 3 +M3V const_0 CG2 CD2 CE2 CZ 0.000 0.0 1 +M3V const_1 CD1 CE1 CZ CN 180.000 0.0 1 +M3V const_2 CD2 CE2 CZ CN 180.000 0.0 1 +M3V sp2_sp2_1 CA1 C1 N2 CA2 180.000 5.0 1 +M3V sp2_sp2_2 CA1 C1 N3 CA3 0.000 5.0 1 +M3V sp2_sp2_3 O2 C2 CA2 CB2 0.000 5.0 1 +M3V sp2_sp2_4 O2 C2 N3 CA3 0.000 5.0 1 +M3V sp2_sp2_5 CB2 CA2 N2 C1 180.000 5.0 1 +M3V sp2_sp3_1 C2 N3 CA3 C3 -90.000 20.0 6 +M3V sp2_sp3_2 N3 C1 CA1 N1 150.000 20.0 6 +M3V sp3_sp3_2 N1 CA1 CB1 CG1 180.000 10.0 3 +M3V sp2_sp3_3 O3 C3 CA3 N3 120.000 20.0 6 +M3V sp3_sp3_3 CA1 CB1 CG1 HG21 180.000 10.0 3 +M3V sp3_sp3_4 CA1 CB1 OG1 HG1 180.000 10.0 3 +M3V sp2_sp2_6 C2 CA2 CB2 CG2 180.000 5.0 2 +M3V sp2_sp2_7 CA2 CB2 CG2 CD1 180.000 5.0 2 +M3V const_3 CE2 CD2 CG2 CB2 180.000 0.0 1 +M3V const_4 CE1 CD1 CG2 CB2 180.000 0.0 1 +M3V const_5 CG2 CD1 CE1 CZ 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -265,6 +308,27 @@ M3V plan-6 C2 0.020 M3V plan-6 CA2 0.020 M3V plan-6 CB2 0.020 M3V plan-6 N2 0.020 +M3V plan-7 C1 0.020 +M3V plan-7 C2 0.020 +M3V plan-7 CA3 0.020 +M3V plan-7 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +M3V ring-1 CG2 YES +M3V ring-1 CD1 YES +M3V ring-1 CD2 YES +M3V ring-1 CE1 YES +M3V ring-1 CE2 YES +M3V ring-1 CZ YES +M3V ring-2 C1 NO +M3V ring-2 C2 NO +M3V ring-2 CA2 NO +M3V ring-2 N2 NO +M3V ring-2 N3 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -272,20 +336,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -M3V SMILES ACDLabs 12.01 NC(C2=NC(=[C@H]c1ccc(cc1)C#N)C(N2CC(O)=O)=O)C(O)C -M3V InChI InChI 1.03 InChI=1S/C16H16N4O4/c1-9(21)14(18)15-19-12(16(24)20(15)8-13(22)23)6-10-2-4-11(7-17)5-3-10/h2-6,9,14,21H,8,18H2,1H3,(H,22,23)/b12-6-/t9-,14+/m1/s1 +M3V SMILES ACDLabs 12.01 "NC(C2=NC(=[C@H]c1ccc(cc1)C#N)C(N2CC(O)=O)=O)C(O)C" +M3V InChI InChI 1.03 "InChI=1S/C16H16N4O4/c1-9(21)14(18)15-19-12(16(24)20(15)8-13(22)23)6-10-2-4-11(7-17)5-3-10/h2-6,9,14,21H,8,18H2,1H3,(H,22,23)/b12-6-/t9-,14+/m1/s1" M3V InChIKey InChI 1.03 IPIWCCQKJIIXPN-XPXYSCHSSA-N -M3V SMILES_CANONICAL CACTVS 3.385 C[C@@H](O)[C@H](N)C1=NC(=C\c2ccc(cc2)C#N)/C(=O)N1CC(O)=O -M3V SMILES CACTVS 3.385 C[CH](O)[CH](N)C1=NC(=Cc2ccc(cc2)C#N)C(=O)N1CC(O)=O -M3V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@H]([C@@H](C1=N/C(=C\c2ccc(cc2)C#N)/C(=O)N1CC(=O)O)N)O -M3V SMILES "OpenEye OEToolkits" 2.0.7 CC(C(C1=NC(=Cc2ccc(cc2)C#N)C(=O)N1CC(=O)O)N)O +M3V SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)[C@H](N)C1=NC(=C\c2ccc(cc2)C#N)/C(=O)N1CC(O)=O" +M3V SMILES CACTVS 3.385 "C[CH](O)[CH](N)C1=NC(=Cc2ccc(cc2)C#N)C(=O)N1CC(O)=O" +M3V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]([C@@H](C1=N/C(=C\c2ccc(cc2)C#N)/C(=O)N1CC(=O)O)N)O" +M3V SMILES "OpenEye OEToolkits" 2.0.7 "CC(C(C1=NC(=Cc2ccc(cc2)C#N)C(=O)N1CC(=O)O)N)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -M3V acedrg 243 "dictionary generator" -M3V acedrg_database 11 "data source" -M3V rdkit 2017.03.2 "Chemoinformatics tool" -M3V refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +M3V acedrg 326 "dictionary generator" +M3V acedrg_database 12 "data source" +M3V rdkit 2023.03.3 "Chemoinformatics tool" +M3V servalcat 0.4.120 'optimization tool' diff --git a/m/M4P.cif b/m/M4P.cif index 2d924ceeb..da6aa5159 100644 --- a/m/M4P.cif +++ b/m/M4P.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,117 +7,167 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -M4P M4P "[4-({5-amino-3-[(4-cyanophenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid" NON-POLYMER 43 29 . -# +M4P M4P "[4-({5-amino-3-[(4-cyanophenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid" NON-POLYMER 43 29 . + data_comp_M4P -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -M4P O3 O OC -1 1.747 -7.625 136.513 -M4P C4 C CR6 0 12.680 -15.209 134.012 -M4P C5 C CR5 0 10.413 -15.810 133.122 -M4P C6 C CR5 0 8.401 -16.324 132.706 -M4P N1 N NH1 0 11.784 -15.876 133.142 -M4P C7 C C 0 7.285 -14.377 133.878 -M4P C8 C CR6 0 6.896 -12.159 134.886 -M4P N2 N NRD5 0 9.671 -16.731 132.509 -M4P C9 C CR16 0 6.587 -11.752 136.180 -M4P C10 C CR16 0 5.861 -10.592 136.400 -M4P C11 C CR6 0 5.433 -9.824 135.323 -M4P C12 C CH2 0 3.363 -8.637 135.112 -M4P N3 N NH2 0 7.300 -16.937 132.270 -M4P C13 C C 0 2.641 -7.420 135.668 -M4P C14 C CR16 0 5.739 -10.224 134.026 -M4P C15 C CR16 0 6.465 -11.386 133.812 -M4P N4 N NR5 0 8.397 -15.173 133.428 -M4P N N NSP 0 16.056 -12.648 137.321 -M4P C C CSP 0 15.384 -13.213 136.578 -M4P O O O 0 6.159 -14.674 133.532 -M4P C1 C CR6 0 14.462 -13.894 135.704 -M4P C16 C CR16 0 13.787 -14.548 133.492 -M4P C17 C CR16 0 14.673 -13.894 134.325 -M4P C2 C CR16 0 13.354 -14.557 136.230 -M4P C3 C CR16 0 12.476 -15.209 135.387 -M4P N5 N NH1 0 7.637 -13.344 134.675 -M4P N6 N NRD5 0 9.709 -14.839 133.698 -M4P O1 O O2 0 4.716 -8.678 135.546 -M4P O2 O O 0 2.992 -6.303 135.240 -M4P H2 H H 0 12.149 -16.396 132.539 -M4P H3 H H 0 6.874 -12.269 136.913 -M4P H4 H H 0 5.657 -10.324 137.280 -M4P H5 H H 0 3.337 -8.610 134.139 -M4P H6 H H 0 2.902 -9.444 135.404 -M4P H7 H H 0 6.630 -17.064 132.817 -M4P H8 H H 0 7.256 -17.207 131.439 -M4P H9 H H 0 5.451 -9.708 133.293 -M4P H10 H H 0 6.669 -11.653 132.932 -M4P H11 H H 0 13.932 -14.545 132.562 -M4P H12 H H 0 15.416 -13.450 133.957 -M4P H13 H H 0 13.201 -14.565 137.158 -M4P H14 H H 0 11.728 -15.655 135.745 -M4P H15 H H 0 8.390 -13.410 135.109 +M4P O3 O1 O OC -1 1.706 -7.256 136.505 +M4P C4 C1 C CR6 0 12.723 -15.099 134.150 +M4P C5 C2 C CR5 0 10.453 -15.773 133.224 +M4P C6 C3 C CR5 0 8.534 -16.342 132.542 +M4P N1 N1 N NH1 0 11.817 -15.832 133.333 +M4P C7 C4 C C 0 7.230 -14.482 133.684 +M4P C8 C5 C CR6 0 6.658 -12.281 134.730 +M4P N2 N2 N N20 0 9.825 -16.675 132.473 +M4P C9 C6 C CR16 0 6.936 -11.529 135.864 +M4P C10 C7 C CR16 0 6.178 -10.418 136.188 +M4P C11 C8 C CR6 0 5.112 -10.035 135.391 +M4P C12 C9 C CH2 0 3.375 -8.321 135.196 +M4P N3 N3 N NH2 0 7.531 -16.990 131.951 +M4P C13 C10 C C 0 2.828 -7.130 135.966 +M4P C14 C11 C CR16 0 4.820 -10.787 134.256 +M4P C15 C12 C CR16 0 5.575 -11.902 133.943 +M4P N4 N4 N NH0 0 8.399 -15.222 133.329 +M4P N N5 N NSP 0 16.436 -12.542 137.074 +M4P C C13 C CSP 0 15.647 -13.089 136.454 +M4P O O2 O O 0 6.167 -14.829 133.221 +M4P C1 C14 C CR6 0 14.652 -13.778 135.674 +M4P C16 C15 C CR16 0 14.072 -15.190 133.824 +M4P C17 C16 C CR16 0 15.025 -14.525 134.563 +M4P C2 C17 C CR16 0 13.309 -13.703 136.023 +M4P C3 C18 C CR16 0 12.361 -14.365 135.276 +M4P N5 N6 N NH1 0 7.481 -13.414 134.478 +M4P N6 N7 N N20 0 9.663 -14.843 133.750 +M4P O1 O3 O O 0 4.481 -8.909 135.872 +M4P O2 O4 O O 0 3.542 -6.103 136.005 +M4P H2 H2 H H 0 12.190 -16.438 132.815 +M4P H3 H3 H H 0 7.657 -11.773 136.419 +M4P H4 H4 H H 0 6.390 -9.918 136.958 +M4P H5 H5 H H 0 2.666 -8.985 135.088 +M4P H6 H6 H H 0 3.654 -8.028 134.307 +M4P H7 H7 H H 0 7.697 -17.702 131.466 +M4P H8 H8 H H 0 6.705 -16.710 132.044 +M4P H9 H9 H H 0 4.100 -10.550 133.698 +M4P H10 H10 H H 0 5.368 -12.391 133.167 +M4P H11 H11 H H 0 14.337 -15.686 133.068 +M4P H12 H12 H H 0 15.934 -14.586 134.313 +M4P H13 H13 H H 0 13.041 -13.199 136.775 +M4P H14 H14 H H 0 11.456 -14.305 135.525 +M4P H15 H15 H H 0 8.249 -13.416 134.884 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +M4P O3 O(CCO) +M4P C4 C[6a](C[6a]C[6a]H)2(NC[5a]H){1|C<3>,2|H<1>} +M4P C5 C[5a](N[5a]C[5a])(N[5a]N[5a])(NC[6a]H){1|C<3>,1|N<3>} +M4P C6 C[5a](N[5a]N[5a]C)(N[5a]C[5a])(NHH){1|N<3>} +M4P N1 N(C[5a]N[5a]2)(C[6a]C[6a]2)(H) +M4P C7 C(N[5a]C[5a]N[5a])(NC[6a]H)(O) +M4P C8 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +M4P N2 N[5a](C[5a]N[5a]N)2{1|C<3>} +M4P C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +M4P C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +M4P C11 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +M4P C12 C(OC[6a])(COO)(H)2 +M4P N3 N(C[5a]N[5a]2)(H)2 +M4P C13 C(CHHO)(O)2 +M4P C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +M4P C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +M4P N4 N[5a](C[5a]N[5a]N)(N[5a]C[5a])(CNO){1|N<3>} +M4P N N(CC[6a]) +M4P C C(C[6a]C[6a]2)(N) +M4P O O(CN[5a]N) +M4P C1 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +M4P C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +M4P C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +M4P C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +M4P C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +M4P N5 N(C[6a]C[6a]2)(CN[5a]O)(H) +M4P N6 N[5a](C[5a]N[5a]N)(N[5a]C[5a]C){1|N<3>} +M4P O1 O(C[6a]C[6a]2)(CCHH) +M4P O2 O(CCO) +M4P H2 H(NC[5a]C[6a]) +M4P H3 H(C[6a]C[6a]2) +M4P H4 H(C[6a]C[6a]2) +M4P H5 H(CCHO) +M4P H6 H(CCHO) +M4P H7 H(NC[5a]H) +M4P H8 H(NC[5a]H) +M4P H9 H(C[6a]C[6a]2) +M4P H10 H(C[6a]C[6a]2) +M4P H11 H(C[6a]C[6a]2) +M4P H12 H(C[6a]C[6a]2) +M4P H13 H(C[6a]C[6a]2) +M4P H14 H(C[6a]C[6a]2) +M4P H15 H(NC[6a]C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -M4P C6 N3 SINGLE n 1.334 0.0109 1.334 0.0109 -M4P C6 N2 DOUBLE y 1.349 0.0200 1.349 0.0200 -M4P C5 N2 SINGLE y 1.334 0.0143 1.334 0.0143 -M4P C6 N4 SINGLE y 1.352 0.0188 1.352 0.0188 -M4P C7 O DOUBLE n 1.214 0.0100 1.214 0.0100 -M4P C5 N1 SINGLE n 1.367 0.0190 1.367 0.0190 -M4P C5 N6 DOUBLE y 1.330 0.0100 1.330 0.0100 -M4P C7 N4 SINGLE n 1.424 0.0192 1.424 0.0192 -M4P N4 N6 SINGLE y 1.376 0.0144 1.376 0.0144 -M4P C4 N1 SINGLE n 1.414 0.0144 1.414 0.0144 -M4P C7 N5 SINGLE n 1.348 0.0100 1.348 0.0100 -M4P C14 C15 DOUBLE y 1.383 0.0100 1.383 0.0100 -M4P C8 C15 SINGLE y 1.388 0.0100 1.388 0.0100 -M4P C4 C16 DOUBLE y 1.385 0.0107 1.385 0.0107 -M4P C16 C17 SINGLE y 1.377 0.0100 1.377 0.0100 -M4P C11 C14 SINGLE y 1.386 0.0109 1.386 0.0109 -M4P C4 C3 SINGLE y 1.385 0.0107 1.385 0.0107 -M4P C8 N5 SINGLE n 1.413 0.0100 1.413 0.0100 -M4P C8 C9 DOUBLE y 1.388 0.0100 1.388 0.0100 -M4P C1 C17 DOUBLE y 1.392 0.0100 1.392 0.0100 -M4P C12 O1 SINGLE n 1.420 0.0100 1.420 0.0100 -M4P C12 C13 SINGLE n 1.520 0.0100 1.520 0.0100 -M4P C2 C3 DOUBLE y 1.377 0.0100 1.377 0.0100 -M4P C11 O1 SINGLE n 1.369 0.0100 1.369 0.0100 -M4P C10 C11 DOUBLE y 1.386 0.0109 1.386 0.0109 -M4P C1 C2 SINGLE y 1.392 0.0100 1.392 0.0100 -M4P C C1 SINGLE n 1.441 0.0112 1.441 0.0112 -M4P C9 C10 SINGLE y 1.383 0.0100 1.383 0.0100 -M4P C13 O2 DOUBLE n 1.247 0.0187 1.247 0.0187 -M4P O3 C13 SINGLE n 1.247 0.0187 1.247 0.0187 -M4P N C TRIPLE n 1.149 0.0200 1.149 0.0200 -M4P N1 H2 SINGLE n 1.016 0.0100 0.875 0.0200 -M4P C9 H3 SINGLE n 1.082 0.0130 0.942 0.0170 -M4P C10 H4 SINGLE n 1.082 0.0130 0.942 0.0151 -M4P C12 H5 SINGLE n 1.089 0.0100 0.974 0.0102 -M4P C12 H6 SINGLE n 1.089 0.0100 0.974 0.0102 -M4P N3 H7 SINGLE n 1.016 0.0100 0.874 0.0194 -M4P N3 H8 SINGLE n 1.016 0.0100 0.874 0.0194 -M4P C14 H9 SINGLE n 1.082 0.0130 0.942 0.0151 -M4P C15 H10 SINGLE n 1.082 0.0130 0.942 0.0170 -M4P C16 H11 SINGLE n 1.082 0.0130 0.941 0.0138 -M4P C17 H12 SINGLE n 1.082 0.0130 0.941 0.0168 -M4P C2 H13 SINGLE n 1.082 0.0130 0.941 0.0168 -M4P C3 H14 SINGLE n 1.082 0.0130 0.941 0.0138 -M4P N5 H15 SINGLE n 1.016 0.0100 0.871 0.0140 +M4P C6 N3 SINGLE n 1.331 0.0100 1.331 0.0100 +M4P C6 N2 DOUBLE y 1.335 0.0100 1.335 0.0100 +M4P C5 N2 SINGLE y 1.324 0.0200 1.324 0.0200 +M4P C6 N4 SINGLE y 1.375 0.0118 1.375 0.0118 +M4P C7 O DOUBLE n 1.209 0.0100 1.209 0.0100 +M4P C5 N1 SINGLE n 1.363 0.0100 1.363 0.0100 +M4P C5 N6 DOUBLE y 1.323 0.0200 1.323 0.0200 +M4P C7 N4 SINGLE n 1.410 0.0184 1.410 0.0184 +M4P N4 N6 SINGLE y 1.384 0.0135 1.384 0.0135 +M4P C4 N1 SINGLE n 1.410 0.0119 1.410 0.0119 +M4P C7 N5 SINGLE n 1.347 0.0100 1.347 0.0100 +M4P C14 C15 DOUBLE y 1.383 0.0100 1.383 0.0100 +M4P C8 C15 SINGLE y 1.387 0.0100 1.387 0.0100 +M4P C4 C16 DOUBLE y 1.387 0.0100 1.387 0.0100 +M4P C16 C17 SINGLE y 1.377 0.0100 1.377 0.0100 +M4P C11 C14 SINGLE y 1.385 0.0121 1.385 0.0121 +M4P C4 C3 SINGLE y 1.387 0.0100 1.387 0.0100 +M4P C8 N5 SINGLE n 1.413 0.0100 1.413 0.0100 +M4P C8 C9 DOUBLE y 1.387 0.0100 1.387 0.0100 +M4P C1 C17 DOUBLE y 1.392 0.0100 1.392 0.0100 +M4P C12 O1 SINGLE n 1.419 0.0106 1.419 0.0106 +M4P C12 C13 SINGLE n 1.519 0.0100 1.519 0.0100 +M4P C2 C3 DOUBLE y 1.377 0.0100 1.377 0.0100 +M4P C11 O1 SINGLE n 1.369 0.0100 1.369 0.0100 +M4P C10 C11 DOUBLE y 1.385 0.0121 1.385 0.0121 +M4P C1 C2 SINGLE y 1.392 0.0100 1.392 0.0100 +M4P C C1 SINGLE n 1.440 0.0107 1.440 0.0107 +M4P C9 C10 SINGLE y 1.383 0.0100 1.383 0.0100 +M4P C13 O2 DOUBLE n 1.251 0.0143 1.251 0.0143 +M4P O3 C13 SINGLE n 1.251 0.0143 1.251 0.0143 +M4P N C TRIPLE n 1.143 0.0104 1.143 0.0104 +M4P N1 H2 SINGLE n 1.013 0.0120 0.876 0.0200 +M4P C9 H3 SINGLE n 1.085 0.0150 0.942 0.0165 +M4P C10 H4 SINGLE n 1.085 0.0150 0.942 0.0153 +M4P C12 H5 SINGLE n 1.092 0.0100 0.977 0.0130 +M4P C12 H6 SINGLE n 1.092 0.0100 0.977 0.0130 +M4P N3 H7 SINGLE n 1.013 0.0120 0.878 0.0200 +M4P N3 H8 SINGLE n 1.013 0.0120 0.878 0.0200 +M4P C14 H9 SINGLE n 1.085 0.0150 0.942 0.0153 +M4P C15 H10 SINGLE n 1.085 0.0150 0.942 0.0165 +M4P C16 H11 SINGLE n 1.085 0.0150 0.942 0.0140 +M4P C17 H12 SINGLE n 1.085 0.0150 0.944 0.0152 +M4P C2 H13 SINGLE n 1.085 0.0150 0.944 0.0152 +M4P C3 H14 SINGLE n 1.085 0.0150 0.942 0.0140 +M4P N5 H15 SINGLE n 1.013 0.0120 0.866 0.0170 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -126,76 +175,77 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -M4P N1 C4 C16 120.578 2.55 -M4P N1 C4 C3 120.578 2.55 -M4P C16 C4 C3 118.845 1.50 -M4P N2 C5 N1 122.645 3.00 -M4P N2 C5 N6 114.709 1.50 -M4P N1 C5 N6 122.645 3.00 -M4P N3 C6 N2 126.450 1.50 -M4P N3 C6 N4 124.156 1.50 -M4P N2 C6 N4 109.394 1.61 -M4P C5 N1 C4 126.633 3.00 -M4P C5 N1 H2 116.554 2.70 -M4P C4 N1 H2 116.813 2.03 -M4P O C7 N4 119.920 1.50 -M4P O C7 N5 127.254 1.50 -M4P N4 C7 N5 112.826 1.87 -M4P C15 C8 N5 120.346 3.00 -M4P C15 C8 C9 119.307 1.50 -M4P N5 C8 C9 120.346 3.00 -M4P C6 N2 C5 104.602 1.50 -M4P C8 C9 C10 120.501 1.50 -M4P C8 C9 H3 119.740 1.50 -M4P C10 C9 H3 119.759 1.50 -M4P C11 C10 C9 119.939 1.50 -M4P C11 C10 H4 120.098 1.50 -M4P C9 C10 H4 119.960 1.50 -M4P C14 C11 O1 120.091 3.00 -M4P C14 C11 C10 119.819 1.50 -M4P O1 C11 C10 120.091 3.00 -M4P O1 C12 C13 111.607 2.58 -M4P O1 C12 H5 109.378 1.50 -M4P O1 C12 H6 109.378 1.50 -M4P C13 C12 H5 109.314 1.50 -M4P C13 C12 H6 109.314 1.50 -M4P H5 C12 H6 108.052 1.50 -M4P C6 N3 H7 119.586 1.87 -M4P C6 N3 H8 119.586 1.87 -M4P H7 N3 H8 120.828 2.45 -M4P C12 C13 O2 117.215 2.48 -M4P C12 C13 O3 117.215 2.48 -M4P O2 C13 O3 125.570 1.50 -M4P C15 C14 C11 119.939 1.50 -M4P C15 C14 H9 119.960 1.50 -M4P C11 C14 H9 120.098 1.50 -M4P C14 C15 C8 120.501 1.50 -M4P C14 C15 H10 119.759 1.50 -M4P C8 C15 H10 119.740 1.50 -M4P C6 N4 C7 130.046 2.50 -M4P C6 N4 N6 107.678 1.50 -M4P C7 N4 N6 122.276 1.50 -M4P C1 C N 177.968 1.50 -M4P C17 C1 C2 119.999 1.50 -M4P C17 C1 C 120.001 1.50 -M4P C2 C1 C 120.001 1.50 -M4P C4 C16 C17 120.424 1.50 -M4P C4 C16 H11 119.673 1.50 -M4P C17 C16 H11 119.903 1.50 -M4P C16 C17 C1 120.154 1.50 -M4P C16 C17 H12 119.542 1.50 -M4P C1 C17 H12 120.304 1.50 -M4P C3 C2 C1 120.154 1.50 -M4P C3 C2 H13 119.542 1.50 -M4P C1 C2 H13 120.304 1.50 -M4P C4 C3 C2 120.424 1.50 -M4P C4 C3 H14 119.673 1.50 -M4P C2 C3 H14 119.903 1.50 -M4P C7 N5 C8 126.235 1.50 -M4P C7 N5 H15 117.299 1.50 -M4P C8 N5 H15 116.466 1.50 -M4P C5 N6 N4 103.616 1.50 -M4P C12 O1 C11 117.722 1.50 +M4P N1 C4 C16 120.447 3.00 +M4P N1 C4 C3 120.457 3.00 +M4P C16 C4 C3 119.105 1.50 +M4P N2 C5 N1 122.122 3.00 +M4P N2 C5 N6 115.756 2.17 +M4P N1 C5 N6 122.122 3.00 +M4P N3 C6 N2 126.010 1.50 +M4P N3 C6 N4 124.516 1.50 +M4P N2 C6 N4 109.474 1.50 +M4P C5 N1 C4 128.678 1.50 +M4P C5 N1 H2 115.455 1.50 +M4P C4 N1 H2 115.867 1.50 +M4P O C7 N4 120.632 3.00 +M4P O C7 N5 126.966 1.50 +M4P N4 C7 N5 112.403 1.50 +M4P C15 C8 N5 120.365 3.00 +M4P C15 C8 C9 119.271 1.50 +M4P N5 C8 C9 120.365 3.00 +M4P C6 N2 C5 102.922 3.00 +M4P C8 C9 C10 120.494 1.50 +M4P C8 C9 H3 119.739 1.50 +M4P C10 C9 H3 119.767 1.50 +M4P C11 C10 C9 119.947 1.50 +M4P C11 C10 H4 120.069 1.50 +M4P C9 C10 H4 119.983 1.50 +M4P C14 C11 O1 120.077 3.00 +M4P C14 C11 C10 119.846 1.50 +M4P O1 C11 C10 120.077 3.00 +M4P O1 C12 C13 111.537 3.00 +M4P O1 C12 H5 109.522 1.50 +M4P O1 C12 H6 109.522 1.50 +M4P C13 C12 H5 109.297 1.50 +M4P C13 C12 H6 109.297 1.50 +M4P H5 C12 H6 108.091 1.50 +M4P C6 N3 H7 119.968 1.87 +M4P C6 N3 H8 119.968 1.87 +M4P H7 N3 H8 120.064 3.00 +M4P C12 C13 O2 117.214 3.00 +M4P C12 C13 O3 117.214 3.00 +M4P O2 C13 O3 125.571 1.50 +M4P C15 C14 C11 119.947 1.50 +M4P C15 C14 H9 119.983 1.50 +M4P C11 C14 H9 120.069 1.50 +M4P C14 C15 C8 120.494 1.50 +M4P C14 C15 H10 119.767 1.50 +M4P C8 C15 H10 119.739 1.50 +M4P C6 N4 C7 130.173 3.00 +M4P C6 N4 N6 109.027 1.50 +M4P C7 N4 N6 120.800 2.79 +M4P C1 C N 180.000 3.00 +M4P C17 C1 C2 119.863 1.50 +M4P C17 C1 C 120.068 1.50 +M4P C2 C1 C 120.068 1.50 +M4P C4 C16 C17 120.209 1.50 +M4P C4 C16 H11 119.823 1.50 +M4P C17 C16 H11 119.968 1.50 +M4P C16 C17 C1 120.307 1.50 +M4P C16 C17 H12 119.486 1.50 +M4P C1 C17 H12 120.207 1.50 +M4P C3 C2 C1 120.307 1.50 +M4P C3 C2 H13 119.486 1.50 +M4P C1 C2 H13 120.207 1.50 +M4P C4 C3 C2 120.209 1.50 +M4P C4 C3 H14 119.823 1.50 +M4P C2 C3 H14 119.968 1.50 +M4P C7 N5 C8 126.550 1.50 +M4P C7 N5 H15 117.075 1.50 +M4P C8 N5 H15 116.375 1.50 +M4P C5 N6 N4 102.820 1.50 +M4P C12 O1 C11 117.665 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -206,109 +256,134 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -M4P const_11 O1 C11 C14 C15 180.000 10.0 2 -M4P sp2_sp2_25 C14 C11 O1 C12 180.000 5.0 2 -M4P sp2_sp3_2 O2 C13 C12 O1 120.000 10.0 6 -M4P sp3_sp3_1 C13 C12 O1 C11 180.000 10.0 3 -M4P const_sp2_sp2_5 C11 C14 C15 C8 0.000 5.0 2 -M4P const_50 C7 N4 N6 C5 180.000 10.0 2 -M4P other_tor_1 N C C1 C17 90.000 10.0 1 -M4P const_22 C17 C16 C4 N1 180.000 10.0 2 -M4P const_54 C2 C3 C4 N1 180.000 10.0 2 -M4P sp2_sp2_13 C16 C4 N1 C5 180.000 5.0 2 -M4P const_31 C C1 C17 C16 180.000 10.0 2 -M4P const_35 C C1 C2 C3 180.000 10.0 2 -M4P const_25 C4 C16 C17 C1 0.000 10.0 2 -M4P const_37 C1 C2 C3 C4 0.000 10.0 2 -M4P const_52 N1 C5 N6 N4 180.000 10.0 2 -M4P sp2_sp2_5 N2 C5 N1 C4 180.000 5.0 2 -M4P const_42 N1 C5 N2 C6 180.000 10.0 2 -M4P sp2_sp2_3 N2 C6 N3 H7 0.000 5.0 2 -M4P const_48 N3 C6 N4 C7 0.000 10.0 2 -M4P const_44 N3 C6 N2 C5 180.000 10.0 2 -M4P sp2_sp2_11 O C7 N4 C6 0.000 5.0 2 -M4P sp2_sp2_19 O C7 N5 C8 0.000 5.0 2 -M4P const_sp2_sp2_2 C14 C15 C8 N5 180.000 5.0 2 -M4P sp2_sp2_21 C15 C8 N5 C7 180.000 5.0 2 -M4P const_59 N5 C8 C9 C10 180.000 10.0 2 -M4P const_17 C11 C10 C9 C8 0.000 10.0 2 -M4P const_14 C9 C10 C11 O1 180.000 10.0 2 +M4P const_0 O1 C11 C14 C15 180.000 0.0 1 +M4P sp2_sp2_1 C14 C11 O1 C12 180.000 5.0 2 +M4P sp2_sp3_1 O2 C13 C12 O1 120.000 20.0 6 +M4P sp2_sp3_2 C13 C12 O1 C11 180.000 20.0 3 +M4P const_1 C11 C14 C15 C8 0.000 0.0 1 +M4P const_2 C7 N4 N6 C5 180.000 0.0 1 +M4P const_3 C17 C16 C4 N1 180.000 0.0 1 +M4P const_4 C2 C3 C4 N1 180.000 0.0 1 +M4P sp2_sp2_2 C16 C4 N1 C5 180.000 5.0 2 +M4P const_5 C C1 C17 C16 180.000 0.0 1 +M4P const_6 C C1 C2 C3 180.000 0.0 1 +M4P const_7 C4 C16 C17 C1 0.000 0.0 1 +M4P const_8 C1 C2 C3 C4 0.000 0.0 1 +M4P const_9 N1 C5 N6 N4 180.000 0.0 1 +M4P sp2_sp2_3 N2 C5 N1 C4 180.000 5.0 2 +M4P const_10 N1 C5 N2 C6 180.000 0.0 1 +M4P sp2_sp2_4 N2 C6 N3 H7 0.000 5.0 2 +M4P const_11 N3 C6 N4 C7 0.000 0.0 1 +M4P const_12 N3 C6 N2 C5 180.000 0.0 1 +M4P sp2_sp2_5 O C7 N4 C6 0.000 5.0 2 +M4P sp2_sp2_6 O C7 N5 C8 0.000 5.0 2 +M4P const_13 C14 C15 C8 N5 180.000 0.0 1 +M4P sp2_sp2_7 C15 C8 N5 C7 180.000 5.0 2 +M4P const_14 N5 C8 C9 C10 180.000 0.0 1 +M4P const_15 C11 C10 C9 C8 0.000 0.0 1 +M4P const_16 C9 C10 C11 O1 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -M4P plan-1 C10 0.020 -M4P plan-1 C11 0.020 -M4P plan-1 C14 0.020 -M4P plan-1 C15 0.020 -M4P plan-1 C8 0.020 -M4P plan-1 C9 0.020 -M4P plan-1 H10 0.020 -M4P plan-1 H3 0.020 -M4P plan-1 H4 0.020 -M4P plan-1 H9 0.020 -M4P plan-1 N5 0.020 -M4P plan-1 O1 0.020 -M4P plan-2 C5 0.020 -M4P plan-2 C6 0.020 -M4P plan-2 C7 0.020 -M4P plan-2 N1 0.020 -M4P plan-2 N2 0.020 -M4P plan-2 N3 0.020 -M4P plan-2 N4 0.020 -M4P plan-2 N6 0.020 -M4P plan-3 C 0.020 -M4P plan-3 C1 0.020 -M4P plan-3 C16 0.020 -M4P plan-3 C17 0.020 -M4P plan-3 C2 0.020 -M4P plan-3 C3 0.020 -M4P plan-3 C4 0.020 -M4P plan-3 H11 0.020 -M4P plan-3 H12 0.020 -M4P plan-3 H13 0.020 -M4P plan-3 H14 0.020 -M4P plan-3 N1 0.020 -M4P plan-4 C4 0.020 -M4P plan-4 C5 0.020 -M4P plan-4 H2 0.020 -M4P plan-4 N1 0.020 -M4P plan-5 C7 0.020 -M4P plan-5 N4 0.020 -M4P plan-5 N5 0.020 -M4P plan-5 O 0.020 -M4P plan-6 C6 0.020 -M4P plan-6 H7 0.020 -M4P plan-6 H8 0.020 -M4P plan-6 N3 0.020 -M4P plan-7 C12 0.020 -M4P plan-7 C13 0.020 -M4P plan-7 O2 0.020 -M4P plan-7 O3 0.020 -M4P plan-8 C7 0.020 -M4P plan-8 C8 0.020 -M4P plan-8 H15 0.020 -M4P plan-8 N5 0.020 +M4P plan-1 C10 0.020 +M4P plan-1 C11 0.020 +M4P plan-1 C14 0.020 +M4P plan-1 C15 0.020 +M4P plan-1 C8 0.020 +M4P plan-1 C9 0.020 +M4P plan-1 H10 0.020 +M4P plan-1 H3 0.020 +M4P plan-1 H4 0.020 +M4P plan-1 H9 0.020 +M4P plan-1 N5 0.020 +M4P plan-1 O1 0.020 +M4P plan-2 C5 0.020 +M4P plan-2 C6 0.020 +M4P plan-2 C7 0.020 +M4P plan-2 N1 0.020 +M4P plan-2 N2 0.020 +M4P plan-2 N3 0.020 +M4P plan-2 N4 0.020 +M4P plan-2 N6 0.020 +M4P plan-3 C 0.020 +M4P plan-3 C1 0.020 +M4P plan-3 C16 0.020 +M4P plan-3 C17 0.020 +M4P plan-3 C2 0.020 +M4P plan-3 C3 0.020 +M4P plan-3 C4 0.020 +M4P plan-3 H11 0.020 +M4P plan-3 H12 0.020 +M4P plan-3 H13 0.020 +M4P plan-3 H14 0.020 +M4P plan-3 N1 0.020 +M4P plan-4 C4 0.020 +M4P plan-4 C5 0.020 +M4P plan-4 H2 0.020 +M4P plan-4 N1 0.020 +M4P plan-5 C7 0.020 +M4P plan-5 N4 0.020 +M4P plan-5 N5 0.020 +M4P plan-5 O 0.020 +M4P plan-6 C6 0.020 +M4P plan-6 H7 0.020 +M4P plan-6 H8 0.020 +M4P plan-6 N3 0.020 +M4P plan-7 C12 0.020 +M4P plan-7 C13 0.020 +M4P plan-7 O2 0.020 +M4P plan-7 O3 0.020 +M4P plan-8 C7 0.020 +M4P plan-8 C8 0.020 +M4P plan-8 H15 0.020 +M4P plan-8 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +M4P ring-1 C8 YES +M4P ring-1 C9 YES +M4P ring-1 C10 YES +M4P ring-1 C11 YES +M4P ring-1 C14 YES +M4P ring-1 C15 YES +M4P ring-2 C5 YES +M4P ring-2 C6 YES +M4P ring-2 N2 YES +M4P ring-2 N4 YES +M4P ring-2 N6 YES +M4P ring-3 C4 YES +M4P ring-3 C1 YES +M4P ring-3 C16 YES +M4P ring-3 C17 YES +M4P ring-3 C2 YES +M4P ring-3 C3 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -M4P SMILES ACDLabs 12.01 OC(COc1ccc(cc1)NC(n3c(nc(Nc2ccc(C#N)cc2)n3)N)=O)=O -M4P InChI InChI 1.03 InChI=1S/C18H15N7O4/c19-9-11-1-3-12(4-2-11)21-17-23-16(20)25(24-17)18(28)22-13-5-7-14(8-6-13)29-10-15(26)27/h1-8H,10H2,(H,22,28)(H,26,27)(H3,20,21,23,24) -M4P InChIKey InChI 1.03 TWAPQXNNCFSTFQ-UHFFFAOYSA-N -M4P SMILES_CANONICAL CACTVS 3.385 Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3ccc(OCC(O)=O)cc3 -M4P SMILES CACTVS 3.385 Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3ccc(OCC(O)=O)cc3 -M4P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(ccc1C#N)Nc2nc(n(n2)C(=O)Nc3ccc(cc3)OCC(=O)O)N -M4P SMILES "OpenEye OEToolkits" 2.0.7 c1cc(ccc1C#N)Nc2nc(n(n2)C(=O)Nc3ccc(cc3)OCC(=O)O)N +M4P SMILES ACDLabs 12.01 "OC(COc1ccc(cc1)NC(n3c(nc(Nc2ccc(C#N)cc2)n3)N)=O)=O" +M4P InChI InChI 1.03 "InChI=1S/C18H15N7O4/c19-9-11-1-3-12(4-2-11)21-17-23-16(20)25(24-17)18(28)22-13-5-7-14(8-6-13)29-10-15(26)27/h1-8H,10H2,(H,22,28)(H,26,27)(H3,20,21,23,24)" +M4P InChIKey InChI 1.03 TWAPQXNNCFSTFQ-UHFFFAOYSA-N +M4P SMILES_CANONICAL CACTVS 3.385 "Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3ccc(OCC(O)=O)cc3" +M4P SMILES CACTVS 3.385 "Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3ccc(OCC(O)=O)cc3" +M4P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C#N)Nc2nc(n(n2)C(=O)Nc3ccc(cc3)OCC(=O)O)N" +M4P SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C#N)Nc2nc(n(n2)C(=O)Nc3ccc(cc3)OCC(=O)O)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -M4P acedrg 243 "dictionary generator" -M4P acedrg_database 11 "data source" -M4P rdkit 2017.03.2 "Chemoinformatics tool" -M4P refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +M4P acedrg 326 "dictionary generator" +M4P acedrg_database 12 "data source" +M4P rdkit 2023.03.3 "Chemoinformatics tool" +M4P servalcat 0.4.120 'optimization tool' diff --git a/m/M4R.cif b/m/M4R.cif index 2a63e5710..20aabd38c 100644 --- a/m/M4R.cif +++ b/m/M4R.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,133 +7,191 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -M4R M4R 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile NON-POLYMER 51 27 . -# +M4R M4R "3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile" NON-POLYMER 51 27 . + data_comp_M4R -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -M4R N28 N NSP 0 3.188 4.197 22.534 -M4R C27 C CSP 0 3.988 4.100 23.353 -M4R C23 C CR6 0 4.955 3.982 24.414 -M4R C24 C CR16 0 4.543 3.809 25.731 -M4R C25 C CR6 0 5.460 3.694 26.767 -M4R C29 C CH2 0 4.998 3.503 28.196 -M4R C30 C CH1 0 4.354 2.133 28.457 -M4R C31 C CH3 0 5.366 0.998 28.289 -M4R N32 N NT1 0 3.723 2.125 29.794 -M4R C33 C CH3 0 2.600 1.184 29.930 -M4R C22 C CR16 0 6.320 4.041 24.128 -M4R C21 C CR6 0 7.249 3.924 25.153 -M4R C26 C CR16 0 6.819 3.755 26.465 -M4R O13 O O2 0 8.582 3.991 24.832 -M4R C12 C CH2 0 9.466 2.971 25.329 -M4R C08 C CR6 0 10.710 2.886 24.487 -M4R C09 C CR16 0 11.265 1.672 24.167 -M4R C07 C CR16 0 11.336 4.070 24.026 -M4R C06 C CR16 0 12.469 4.022 23.264 -M4R C05 C CR66 0 13.065 2.779 22.912 -M4R C04 C CR6 0 14.253 2.637 22.118 -M4R C11 C CH3 0 14.988 3.835 21.576 -M4R C03 C CR16 0 14.720 1.378 21.854 -M4R C02 C CR6 0 14.033 0.234 22.362 -M4R N02 N NH2 0 14.500 -1.006 22.098 -M4R N01 N NRD6 0 12.932 0.329 23.099 -M4R C10 C CR66 0 12.435 1.584 23.384 -M4R H1 H H 0 3.621 3.768 25.931 -M4R H2 H H 0 4.347 4.204 28.413 -M4R H3 H H 0 5.765 3.611 28.798 -M4R H4 H H 0 3.653 2.000 27.777 -M4R H5 H H 0 5.035 0.198 28.731 -M4R H6 H H 0 6.215 1.259 28.686 -M4R H7 H H 0 5.494 0.814 27.342 -M4R H8 H H 0 4.348 1.913 30.408 -M4R H10 H H 0 2.228 1.236 30.832 -M4R H11 H H 0 2.905 0.271 29.765 -M4R H12 H H 0 1.899 1.405 29.286 -M4R H13 H H 0 6.615 4.158 23.243 -M4R H14 H H 0 7.453 3.678 27.161 -M4R H15 H H 0 9.007 2.107 25.322 -M4R H16 H H 0 9.711 3.177 26.253 -M4R H17 H H 0 10.860 0.891 24.471 -M4R H18 H H 0 10.964 4.906 24.243 -M4R H19 H H 0 12.859 4.827 22.969 -M4R H20 H H 0 14.360 4.436 21.138 -M4R H21 H H 0 15.660 3.553 20.931 -M4R H22 H H 0 15.426 4.308 22.305 -M4R H23 H H 0 15.500 1.275 21.334 -M4R H24 H H 0 14.595 -1.585 22.750 -M4R H25 H H 0 14.706 -1.230 21.276 +M4R N28 N1 N NSP 0 3.117 4.241 22.461 +M4R C27 C1 C CSP 0 3.895 4.073 23.282 +M4R C23 C2 C CR6 0 4.873 3.863 24.319 +M4R C24 C3 C CR16 0 4.477 3.794 25.647 +M4R C25 C4 C CR6 0 5.401 3.588 26.659 +M4R C29 C5 C CH2 0 4.975 3.516 28.112 +M4R C30 C6 C CH1 0 4.490 2.126 28.589 +M4R C31 C7 C CH3 0 5.642 1.165 28.899 +M4R N32 N2 N N31 0 3.631 2.177 29.796 +M4R C33 C8 C CH3 0 2.187 1.970 29.576 +M4R C22 C9 C CR16 0 6.218 3.729 23.984 +M4R C21 C10 C CR6 0 7.154 3.526 24.987 +M4R C26 C11 C CR16 0 6.741 3.462 26.315 +M4R O13 O1 O O 0 8.434 3.415 24.485 +M4R C12 C12 C CH2 0 9.564 3.192 25.357 +M4R C08 C13 C CR6 0 10.795 3.049 24.507 +M4R C09 C14 C CR16 0 11.237 1.829 24.080 +M4R C07 C15 C CR16 0 11.527 4.199 24.154 +M4R C06 C16 C CR16 0 12.656 4.118 23.393 +M4R C05 C17 C CR66 0 13.138 2.865 22.932 +M4R C04 C18 C CR6 0 14.311 2.676 22.128 +M4R C11 C19 C CH3 0 15.179 3.832 21.689 +M4R C03 C20 C CR16 0 14.655 1.417 21.766 +M4R C02 C21 C CR6 0 13.871 0.309 22.160 +M4R N02 N3 N NH2 0 14.231 -0.940 21.782 +M4R N01 N4 N N20 0 12.779 0.442 22.899 +M4R C10 C22 C CR66 0 12.398 1.704 23.294 +M4R H1 H1 H H 0 3.564 3.885 25.873 +M4R H2 H2 H H 0 4.251 4.158 28.255 +M4R H3 H3 H H 0 5.720 3.805 28.677 +M4R H4 H4 H H 0 3.985 1.719 27.847 +M4R H5 H5 H H 0 5.281 0.312 29.195 +M4R H6 H6 H H 0 6.201 1.538 29.601 +M4R H7 H7 H H 0 6.177 1.026 28.099 +M4R H8 H8 H H 0 3.730 2.929 30.243 +M4R H10 H10 H H 0 1.714 2.038 30.418 +M4R H11 H11 H H 0 2.027 1.089 29.205 +M4R H12 H12 H H 0 1.838 2.641 28.971 +M4R H13 H13 H H 0 6.496 3.775 23.083 +M4R H14 H14 H H 0 7.373 3.322 27.002 +M4R H15 H15 H H 0 9.661 3.947 25.974 +M4R H16 H16 H H 0 9.422 2.378 25.886 +M4R H17 H17 H H 0 10.751 1.051 24.319 +M4R H18 H18 H H 0 11.229 5.045 24.449 +M4R H19 H19 H H 0 13.114 4.910 23.176 +M4R H20 H20 H H 0 14.629 4.520 21.281 +M4R H21 H21 H H 0 15.840 3.537 21.042 +M4R H22 H22 H H 0 15.635 4.208 22.458 +M4R H23 H23 H H 0 15.425 1.286 21.239 +M4R H24 H24 H H 0 13.745 -1.627 22.026 +M4R H25 H25 H H 0 14.948 -1.072 21.294 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +M4R N28 N(CC[6a]) +M4R C27 C(C[6a]C[6a]2)(N) +M4R C23 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|O<2>} +M4R C24 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +M4R C25 C[6a](C[6a]C[6a]H)2(CCHH){1|C<2>,1|C<3>,1|O<2>} +M4R C29 C(C[6a]C[6a]2)(CCHN)(H)2 +M4R C30 C(CC[6a]HH)(CH3)(NCH)(H) +M4R C31 C(CCHN)(H)3 +M4R N32 N(CCCH)(CH3)(H) +M4R C33 C(NCH)(H)3 +M4R C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +M4R C21 C[6a](C[6a]C[6a]H)2(OC){1|C<2>,1|C<3>,1|C<4>} +M4R C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +M4R O13 O(C[6a]C[6a]2)(CC[6a]HH) +M4R C12 C(C[6a]C[6a]2)(OC[6a])(H)2 +M4R C08 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CHHO){1|C<3>,1|H<1>,1|N<2>} +M4R C09 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(H){1|H<1>,3|C<3>} +M4R C07 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +M4R C06 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|C<4>} +M4R C05 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>} +M4R C04 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CH3){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +M4R C11 C(C[6a]C[6a,6a]C[6a])(H)3 +M4R C03 C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]N)(H){2|C<3>} +M4R C02 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(NHH){1|C<4>,2|C<3>} +M4R N02 N(C[6a]C[6a]N[6a])(H)2 +M4R N01 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N){2|H<1>,3|C<3>} +M4R C10 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +M4R H1 H(C[6a]C[6a]2) +M4R H2 H(CC[6a]CH) +M4R H3 H(CC[6a]CH) +M4R H4 H(CCCN) +M4R H5 H(CCHH) +M4R H6 H(CCHH) +M4R H7 H(CCHH) +M4R H8 H(NCC) +M4R H10 H(CHHN) +M4R H11 H(CHHN) +M4R H12 H(CHHN) +M4R H13 H(C[6a]C[6a]2) +M4R H14 H(C[6a]C[6a]2) +M4R H15 H(CC[6a]HO) +M4R H16 H(CC[6a]HO) +M4R H17 H(C[6a]C[6a,6a]C[6a]) +M4R H18 H(C[6a]C[6a]2) +M4R H19 H(C[6a]C[6a,6a]C[6a]) +M4R H20 H(CC[6a]HH) +M4R H21 H(CC[6a]HH) +M4R H22 H(CC[6a]HH) +M4R H23 H(C[6a]C[6a]2) +M4R H24 H(NC[6a]H) +M4R H25 H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -M4R C04 C11 SINGLE n 1.502 0.0139 1.502 0.0139 -M4R C04 C03 DOUBLE y 1.357 0.0169 1.357 0.0169 -M4R C05 C04 SINGLE y 1.430 0.0100 1.430 0.0100 -M4R C03 C02 SINGLE y 1.424 0.0118 1.424 0.0118 -M4R C06 C05 DOUBLE y 1.417 0.0100 1.417 0.0100 -M4R C07 C06 SINGLE y 1.363 0.0100 1.363 0.0100 -M4R C05 C10 SINGLE y 1.424 0.0100 1.424 0.0100 -M4R C08 C07 DOUBLE y 1.412 0.0100 1.412 0.0100 -M4R C02 N02 SINGLE n 1.351 0.0187 1.351 0.0187 -M4R C02 N01 DOUBLE y 1.325 0.0100 1.325 0.0100 -M4R N28 C27 TRIPLE n 1.149 0.0200 1.149 0.0200 -M4R N01 C10 SINGLE y 1.375 0.0112 1.375 0.0112 -M4R C09 C10 DOUBLE y 1.407 0.0100 1.407 0.0100 -M4R C27 C23 SINGLE n 1.441 0.0104 1.441 0.0104 -M4R C23 C22 DOUBLE y 1.393 0.0100 1.393 0.0100 -M4R C22 C21 SINGLE y 1.384 0.0100 1.384 0.0100 -M4R C08 C09 SINGLE y 1.369 0.0100 1.369 0.0100 -M4R C12 C08 SINGLE n 1.502 0.0100 1.502 0.0100 -M4R C21 O13 SINGLE n 1.371 0.0100 1.371 0.0100 -M4R O13 C12 SINGLE n 1.432 0.0146 1.432 0.0146 -M4R C23 C24 SINGLE y 1.388 0.0100 1.388 0.0100 -M4R C21 C26 DOUBLE y 1.386 0.0100 1.386 0.0100 -M4R C24 C25 DOUBLE y 1.385 0.0100 1.385 0.0100 -M4R C25 C26 SINGLE y 1.388 0.0100 1.388 0.0100 -M4R C30 C31 SINGLE n 1.527 0.0139 1.527 0.0139 -M4R C25 C29 SINGLE n 1.512 0.0103 1.512 0.0103 -M4R C29 C30 SINGLE n 1.535 0.0100 1.535 0.0100 -M4R C30 N32 SINGLE n 1.477 0.0103 1.477 0.0103 -M4R N32 C33 SINGLE n 1.470 0.0124 1.470 0.0124 -M4R C24 H1 SINGLE n 1.082 0.0130 0.944 0.0123 -M4R C29 H2 SINGLE n 1.089 0.0100 0.981 0.0150 -M4R C29 H3 SINGLE n 1.089 0.0100 0.981 0.0150 -M4R C30 H4 SINGLE n 1.089 0.0100 0.985 0.0149 -M4R C31 H5 SINGLE n 1.089 0.0100 0.973 0.0146 -M4R C31 H6 SINGLE n 1.089 0.0100 0.973 0.0146 -M4R C31 H7 SINGLE n 1.089 0.0100 0.973 0.0146 -M4R N32 H8 SINGLE n 1.036 0.0160 0.899 0.0200 -M4R C33 H10 SINGLE n 1.089 0.0100 0.977 0.0113 -M4R C33 H11 SINGLE n 1.089 0.0100 0.977 0.0113 -M4R C33 H12 SINGLE n 1.089 0.0100 0.977 0.0113 -M4R C22 H13 SINGLE n 1.082 0.0130 0.940 0.0117 -M4R C26 H14 SINGLE n 1.082 0.0130 0.945 0.0164 -M4R C12 H15 SINGLE n 1.089 0.0100 0.978 0.0133 -M4R C12 H16 SINGLE n 1.089 0.0100 0.978 0.0133 -M4R C09 H17 SINGLE n 1.082 0.0130 0.930 0.0100 -M4R C07 H18 SINGLE n 1.082 0.0130 0.941 0.0105 -M4R C06 H19 SINGLE n 1.082 0.0130 0.943 0.0175 -M4R C11 H20 SINGLE n 1.089 0.0100 0.973 0.0200 -M4R C11 H21 SINGLE n 1.089 0.0100 0.973 0.0200 -M4R C11 H22 SINGLE n 1.089 0.0100 0.973 0.0200 -M4R C03 H23 SINGLE n 1.082 0.0130 0.943 0.0168 -M4R N02 H24 SINGLE n 1.016 0.0100 0.877 0.0200 -M4R N02 H25 SINGLE n 1.016 0.0100 0.877 0.0200 +M4R C04 C11 SINGLE n 1.501 0.0141 1.501 0.0141 +M4R C04 C03 DOUBLE y 1.351 0.0126 1.351 0.0126 +M4R C05 C04 SINGLE y 1.429 0.0100 1.429 0.0100 +M4R C03 C02 SINGLE y 1.410 0.0179 1.410 0.0179 +M4R C06 C05 DOUBLE y 1.415 0.0100 1.415 0.0100 +M4R C07 C06 SINGLE y 1.363 0.0117 1.363 0.0117 +M4R C05 C10 SINGLE y 1.423 0.0100 1.423 0.0100 +M4R C08 C07 DOUBLE y 1.408 0.0200 1.408 0.0200 +M4R C02 N02 SINGLE n 1.351 0.0115 1.351 0.0115 +M4R C02 N01 DOUBLE y 1.326 0.0100 1.326 0.0100 +M4R N28 C27 TRIPLE n 1.143 0.0104 1.143 0.0104 +M4R N01 C10 SINGLE y 1.376 0.0100 1.376 0.0100 +M4R C09 C10 DOUBLE y 1.408 0.0100 1.408 0.0100 +M4R C27 C23 SINGLE n 1.441 0.0105 1.441 0.0105 +M4R C23 C22 DOUBLE y 1.391 0.0115 1.391 0.0115 +M4R C22 C21 SINGLE y 1.384 0.0100 1.384 0.0100 +M4R C08 C09 SINGLE y 1.366 0.0106 1.366 0.0106 +M4R C12 C08 SINGLE n 1.500 0.0117 1.500 0.0117 +M4R C21 O13 SINGLE n 1.370 0.0100 1.370 0.0100 +M4R O13 C12 SINGLE n 1.434 0.0150 1.434 0.0150 +M4R C23 C24 SINGLE y 1.389 0.0100 1.389 0.0100 +M4R C21 C26 DOUBLE y 1.384 0.0108 1.384 0.0108 +M4R C24 C25 DOUBLE y 1.389 0.0185 1.389 0.0185 +M4R C25 C26 SINGLE y 1.389 0.0107 1.389 0.0107 +M4R C30 C31 SINGLE n 1.525 0.0154 1.525 0.0154 +M4R C25 C29 SINGLE n 1.511 0.0100 1.511 0.0100 +M4R C29 C30 SINGLE n 1.538 0.0109 1.538 0.0109 +M4R C30 N32 SINGLE n 1.473 0.0100 1.473 0.0100 +M4R N32 C33 SINGLE n 1.464 0.0154 1.464 0.0154 +M4R C24 H1 SINGLE n 1.085 0.0150 0.945 0.0132 +M4R C29 H2 SINGLE n 1.092 0.0100 0.978 0.0101 +M4R C29 H3 SINGLE n 1.092 0.0100 0.978 0.0101 +M4R C30 H4 SINGLE n 1.092 0.0100 0.985 0.0103 +M4R C31 H5 SINGLE n 1.092 0.0100 0.972 0.0156 +M4R C31 H6 SINGLE n 1.092 0.0100 0.972 0.0156 +M4R C31 H7 SINGLE n 1.092 0.0100 0.972 0.0156 +M4R N32 H8 SINGLE n 1.018 0.0520 0.874 0.0200 +M4R C33 H10 SINGLE n 1.092 0.0100 0.968 0.0100 +M4R C33 H11 SINGLE n 1.092 0.0100 0.968 0.0100 +M4R C33 H12 SINGLE n 1.092 0.0100 0.968 0.0100 +M4R C22 H13 SINGLE n 1.085 0.0150 0.944 0.0200 +M4R C26 H14 SINGLE n 1.085 0.0150 0.945 0.0144 +M4R C12 H15 SINGLE n 1.092 0.0100 0.980 0.0134 +M4R C12 H16 SINGLE n 1.092 0.0100 0.980 0.0134 +M4R C09 H17 SINGLE n 1.085 0.0150 0.948 0.0100 +M4R C07 H18 SINGLE n 1.085 0.0150 0.945 0.0100 +M4R C06 H19 SINGLE n 1.085 0.0150 0.943 0.0187 +M4R C11 H20 SINGLE n 1.092 0.0100 0.970 0.0185 +M4R C11 H21 SINGLE n 1.092 0.0100 0.970 0.0185 +M4R C11 H22 SINGLE n 1.092 0.0100 0.970 0.0185 +M4R C03 H23 SINGLE n 1.085 0.0150 0.942 0.0153 +M4R N02 H24 SINGLE n 1.013 0.0120 0.875 0.0200 +M4R N02 H25 SINGLE n 1.013 0.0120 0.875 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -142,96 +199,97 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -M4R N28 C27 C23 177.968 1.50 -M4R C27 C23 C22 120.014 1.50 -M4R C27 C23 C24 120.482 1.50 -M4R C22 C23 C24 119.503 1.50 -M4R C23 C24 C25 121.335 1.50 -M4R C23 C24 H1 119.754 1.50 -M4R C25 C24 H1 118.911 1.50 -M4R C24 C25 C26 118.399 1.50 -M4R C24 C25 C29 121.179 1.50 -M4R C26 C25 C29 120.422 1.65 -M4R C25 C29 C30 113.565 1.50 -M4R C25 C29 H2 108.862 1.50 -M4R C25 C29 H3 108.862 1.50 -M4R C30 C29 H2 108.839 1.50 -M4R C30 C29 H3 108.839 1.50 -M4R H2 C29 H3 107.782 1.50 -M4R C31 C30 C29 111.385 1.50 -M4R C31 C30 N32 110.758 2.72 -M4R C31 C30 H4 107.146 1.50 -M4R C29 C30 N32 109.975 1.66 -M4R C29 C30 H4 107.624 1.50 -M4R N32 C30 H4 108.459 1.50 -M4R C30 C31 H5 109.520 1.50 -M4R C30 C31 H6 109.520 1.50 -M4R C30 C31 H7 109.520 1.50 -M4R H5 C31 H6 109.386 1.50 -M4R H5 C31 H7 109.386 1.50 -M4R H6 C31 H7 109.386 1.50 -M4R C30 N32 C33 112.615 2.70 -M4R C30 N32 H8 108.160 2.24 -M4R C33 N32 H8 108.144 3.00 -M4R N32 C33 H10 110.215 1.50 -M4R N32 C33 H11 110.215 1.50 -M4R N32 C33 H12 110.215 1.50 -M4R H10 C33 H11 109.279 1.79 -M4R H10 C33 H12 109.279 1.79 -M4R H11 C33 H12 109.279 1.79 -M4R C23 C22 C21 120.070 1.50 -M4R C23 C22 H13 120.277 1.50 -M4R C21 C22 H13 119.654 1.50 -M4R C22 C21 O13 119.883 3.00 -M4R C22 C21 C26 120.234 1.50 -M4R O13 C21 C26 119.883 3.00 -M4R C21 C26 C25 120.460 1.50 -M4R C21 C26 H14 119.905 1.50 -M4R C25 C26 H14 119.635 1.50 -M4R C21 O13 C12 117.611 1.50 -M4R C08 C12 O13 109.110 2.22 -M4R C08 C12 H15 109.800 1.50 -M4R C08 C12 H16 109.800 1.50 -M4R O13 C12 H15 109.697 1.50 -M4R O13 C12 H16 109.697 1.50 -M4R H15 C12 H16 108.398 1.50 -M4R C07 C08 C09 119.108 1.50 -M4R C07 C08 C12 119.385 1.50 -M4R C09 C08 C12 121.507 1.72 -M4R C10 C09 C08 120.991 1.50 -M4R C10 C09 H17 119.570 1.50 -M4R C08 C09 H17 119.439 1.50 -M4R C06 C07 C08 121.120 1.50 -M4R C06 C07 H18 119.425 1.50 -M4R C08 C07 H18 119.454 1.50 -M4R C05 C06 C07 120.992 1.50 -M4R C05 C06 H19 119.469 1.50 -M4R C07 C06 H19 119.539 1.50 -M4R C04 C05 C06 123.896 1.50 -M4R C04 C05 C10 118.010 1.50 -M4R C06 C05 C10 118.094 1.50 -M4R C11 C04 C03 119.904 2.09 -M4R C11 C04 C05 121.032 1.50 -M4R C03 C04 C05 119.064 1.50 -M4R C04 C11 H20 109.769 1.50 -M4R C04 C11 H21 109.769 1.50 -M4R C04 C11 H22 109.769 1.50 -M4R H20 C11 H21 109.180 1.50 -M4R H20 C11 H22 109.180 1.50 -M4R H21 C11 H22 109.180 1.50 -M4R C04 C03 C02 120.451 1.50 -M4R C04 C03 H23 119.079 1.50 -M4R C02 C03 H23 120.470 1.50 -M4R C03 C02 N02 119.976 1.50 -M4R C03 C02 N01 122.635 1.50 -M4R N02 C02 N01 117.389 1.50 -M4R C02 N02 H24 119.897 1.50 -M4R C02 N02 H25 119.897 1.50 -M4R H24 N02 H25 120.205 1.85 -M4R C02 N01 C10 117.907 1.50 -M4R C05 C10 N01 121.933 1.50 -M4R C05 C10 C09 119.695 1.50 -M4R N01 C10 C09 118.372 1.50 +M4R N28 C27 C23 180.000 3.00 +M4R C27 C23 C22 119.901 1.50 +M4R C27 C23 C24 120.392 1.50 +M4R C22 C23 C24 119.707 1.50 +M4R C23 C24 C25 121.346 1.50 +M4R C23 C24 H1 119.810 1.50 +M4R C25 C24 H1 118.844 1.50 +M4R C24 C25 C26 118.951 1.50 +M4R C24 C25 C29 120.951 1.50 +M4R C26 C25 C29 120.098 1.50 +M4R C25 C29 C30 113.831 2.16 +M4R C25 C29 H2 108.859 1.50 +M4R C25 C29 H3 108.859 1.50 +M4R C30 C29 H2 108.760 1.50 +M4R C30 C29 H3 108.760 1.50 +M4R H2 C29 H3 107.843 2.16 +M4R C31 C30 C29 111.541 1.50 +M4R C31 C30 N32 110.710 3.00 +M4R C31 C30 H4 107.245 2.01 +M4R C29 C30 N32 110.023 3.00 +M4R C29 C30 H4 107.871 1.50 +M4R N32 C30 H4 108.404 1.71 +M4R C30 C31 H5 109.542 1.50 +M4R C30 C31 H6 109.542 1.50 +M4R C30 C31 H7 109.542 1.50 +M4R H5 C31 H6 109.365 1.60 +M4R H5 C31 H7 109.365 1.60 +M4R H6 C31 H7 109.365 1.60 +M4R C30 N32 C33 113.792 1.50 +M4R C30 N32 H8 109.362 3.00 +M4R C33 N32 H8 108.386 3.00 +M4R N32 C33 H10 110.041 1.50 +M4R N32 C33 H11 110.041 1.50 +M4R N32 C33 H12 110.041 1.50 +M4R H10 C33 H11 109.325 3.00 +M4R H10 C33 H12 109.325 3.00 +M4R H11 C33 H12 109.325 3.00 +M4R C23 C22 C21 118.630 1.50 +M4R C23 C22 H13 121.008 1.50 +M4R C21 C22 H13 120.363 1.50 +M4R C22 C21 O13 119.733 3.00 +M4R C22 C21 C26 120.534 1.50 +M4R O13 C21 C26 119.733 3.00 +M4R C21 C26 C25 120.833 1.50 +M4R C21 C26 H14 119.668 1.50 +M4R C25 C26 H14 119.500 1.50 +M4R C21 O13 C12 117.438 1.50 +M4R C08 C12 O13 107.434 1.50 +M4R C08 C12 H15 110.228 1.50 +M4R C08 C12 H16 110.228 1.50 +M4R O13 C12 H15 109.776 1.50 +M4R O13 C12 H16 109.776 1.50 +M4R H15 C12 H16 108.452 1.50 +M4R C07 C08 C09 119.005 1.50 +M4R C07 C08 C12 119.193 1.50 +M4R C09 C08 C12 121.802 3.00 +M4R C10 C09 C08 121.209 1.50 +M4R C10 C09 H17 119.475 1.50 +M4R C08 C09 H17 119.316 1.50 +M4R C06 C07 C08 121.152 1.50 +M4R C06 C07 H18 119.434 1.50 +M4R C08 C07 H18 119.414 1.50 +M4R C05 C06 C07 120.858 1.50 +M4R C05 C06 H19 119.589 1.50 +M4R C07 C06 H19 119.554 1.50 +M4R C04 C05 C06 123.736 1.50 +M4R C04 C05 C10 118.080 1.50 +M4R C06 C05 C10 118.184 1.50 +M4R C11 C04 C03 119.948 3.00 +M4R C11 C04 C05 120.956 1.50 +M4R C03 C04 C05 119.096 1.50 +M4R C04 C11 H20 109.753 1.50 +M4R C04 C11 H21 109.753 1.50 +M4R C04 C11 H22 109.753 1.50 +M4R H20 C11 H21 109.207 2.17 +M4R H20 C11 H22 109.207 2.17 +M4R H21 C11 H22 109.207 2.17 +M4R C04 C03 C02 120.398 1.50 +M4R C04 C03 H23 119.121 1.50 +M4R C02 C03 H23 120.480 1.50 +M4R C03 C02 N02 119.647 1.50 +M4R C03 C02 N01 122.405 1.50 +M4R N02 C02 N01 117.948 1.50 +M4R C02 N02 H24 119.708 3.00 +M4R C02 N02 H25 119.708 3.00 +M4R H24 N02 H25 120.585 3.00 +M4R C02 N01 C10 118.090 2.05 +M4R C05 C10 N01 121.932 1.50 +M4R C05 C10 C09 119.593 1.50 +M4R N01 C10 C09 118.475 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -242,34 +300,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -M4R const_43 O13 C21 C22 C23 180.000 10.0 2 -M4R const_47 O13 C21 C26 C25 180.000 10.0 2 -M4R sp2_sp2_5 C22 C21 O13 C12 180.000 5.0 2 -M4R sp3_sp3_1 C08 C12 O13 C21 180.000 10.0 3 -M4R sp2_sp3_8 C07 C08 C12 O13 -90.000 10.0 6 -M4R const_59 C12 C08 C09 C10 180.000 10.0 2 -M4R const_18 C06 C07 C08 C12 180.000 10.0 2 -M4R const_33 C08 C09 C10 C05 0.000 10.0 2 -M4R const_21 C05 C06 C07 C08 0.000 10.0 2 -M4R const_27 C04 C05 C06 C07 180.000 10.0 2 -M4R const_sp2_sp2_4 C11 C04 C05 C06 0.000 5.0 2 -M4R const_29 C04 C05 C10 N01 0.000 10.0 2 -M4R other_tor_1 N28 C27 C23 C22 90.000 10.0 1 -M4R sp2_sp3_1 C03 C04 C11 H20 150.000 10.0 6 -M4R const_sp2_sp2_6 C02 C03 C04 C11 180.000 5.0 2 -M4R const_11 N02 C02 C03 C04 180.000 10.0 2 -M4R sp2_sp2_1 C03 C02 N02 H24 180.000 5.0 2 -M4R const_14 N02 C02 N01 C10 180.000 10.0 2 -M4R const_15 C05 C10 N01 C02 0.000 10.0 2 -M4R const_38 C21 C22 C23 C27 180.000 10.0 2 -M4R const_63 C27 C23 C24 C25 180.000 10.0 2 -M4R const_54 C23 C24 C25 C29 180.000 10.0 2 -M4R const_51 C29 C25 C26 C21 180.000 10.0 2 -M4R sp2_sp3_14 C24 C25 C29 C30 -90.000 10.0 6 -M4R sp3_sp3_13 C25 C29 C30 C31 180.000 10.0 3 -M4R sp3_sp3_4 C29 C30 C31 H5 180.000 10.0 3 -M4R sp3_sp3_23 C31 C30 N32 C33 -60.000 10.0 3 -M4R sp3_sp3_28 H10 C33 N32 C30 180.000 10.0 3 +M4R const_0 O13 C21 C22 C23 180.000 0.0 1 +M4R const_1 O13 C21 C26 C25 180.000 0.0 1 +M4R sp2_sp2_1 C22 C21 O13 C12 180.000 5.0 2 +M4R sp2_sp3_1 C08 C12 O13 C21 180.000 20.0 3 +M4R sp2_sp3_2 C07 C08 C12 O13 -90.000 20.0 6 +M4R const_2 C12 C08 C09 C10 180.000 0.0 1 +M4R const_3 C06 C07 C08 C12 180.000 0.0 1 +M4R const_4 C08 C09 C10 C05 0.000 0.0 1 +M4R const_5 C05 C06 C07 C08 0.000 0.0 1 +M4R const_6 C04 C05 C06 C07 180.000 0.0 1 +M4R const_7 C11 C04 C05 C06 0.000 0.0 1 +M4R const_8 C04 C05 C10 N01 0.000 0.0 1 +M4R sp2_sp3_3 C03 C04 C11 H20 150.000 20.0 6 +M4R const_9 C02 C03 C04 C11 180.000 0.0 1 +M4R const_10 N02 C02 C03 C04 180.000 0.0 1 +M4R sp2_sp2_2 C03 C02 N02 H24 180.000 5.0 2 +M4R const_11 N02 C02 N01 C10 180.000 0.0 1 +M4R const_12 C05 C10 N01 C02 0.000 0.0 1 +M4R const_13 C21 C22 C23 C27 180.000 0.0 1 +M4R const_14 C27 C23 C24 C25 180.000 0.0 1 +M4R const_15 C23 C24 C25 C29 180.000 0.0 1 +M4R const_16 C29 C25 C26 C21 180.000 0.0 1 +M4R sp2_sp3_4 C24 C25 C29 C30 -90.000 20.0 6 +M4R sp3_sp3_1 C25 C29 C30 C31 180.000 10.0 3 +M4R sp3_sp3_2 C29 C30 C31 H5 180.000 10.0 3 +M4R sp3_sp3_3 C31 C30 N32 C33 -60.000 10.0 3 +M4R sp3_sp3_4 H10 C33 N32 C30 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -278,65 +336,98 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -M4R chir_1 C30 N32 C29 C31 negative -M4R chir_2 N32 C30 C33 H8 both +M4R chir_1 C30 N32 C29 C31 negative +M4R chir_2 N32 C30 C33 H8 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -M4R plan-1 C02 0.020 -M4R plan-1 C03 0.020 -M4R plan-1 C04 0.020 -M4R plan-1 C05 0.020 -M4R plan-1 C06 0.020 -M4R plan-1 C07 0.020 -M4R plan-1 C08 0.020 -M4R plan-1 C09 0.020 -M4R plan-1 C10 0.020 -M4R plan-1 C11 0.020 -M4R plan-1 C12 0.020 -M4R plan-1 H17 0.020 -M4R plan-1 H18 0.020 -M4R plan-1 H19 0.020 -M4R plan-1 H23 0.020 -M4R plan-1 N01 0.020 -M4R plan-1 N02 0.020 -M4R plan-2 C21 0.020 -M4R plan-2 C22 0.020 -M4R plan-2 C23 0.020 -M4R plan-2 C24 0.020 -M4R plan-2 C25 0.020 -M4R plan-2 C26 0.020 -M4R plan-2 C27 0.020 -M4R plan-2 C29 0.020 -M4R plan-2 H1 0.020 -M4R plan-2 H13 0.020 -M4R plan-2 H14 0.020 -M4R plan-2 O13 0.020 -M4R plan-3 C02 0.020 -M4R plan-3 H24 0.020 -M4R plan-3 H25 0.020 -M4R plan-3 N02 0.020 +M4R plan-1 C21 0.020 +M4R plan-1 C22 0.020 +M4R plan-1 C23 0.020 +M4R plan-1 C24 0.020 +M4R plan-1 C25 0.020 +M4R plan-1 C26 0.020 +M4R plan-1 C27 0.020 +M4R plan-1 C29 0.020 +M4R plan-1 H1 0.020 +M4R plan-1 H13 0.020 +M4R plan-1 H14 0.020 +M4R plan-1 O13 0.020 +M4R plan-2 C04 0.020 +M4R plan-2 C05 0.020 +M4R plan-2 C06 0.020 +M4R plan-2 C07 0.020 +M4R plan-2 C08 0.020 +M4R plan-2 C09 0.020 +M4R plan-2 C10 0.020 +M4R plan-2 C12 0.020 +M4R plan-2 H17 0.020 +M4R plan-2 H18 0.020 +M4R plan-2 H19 0.020 +M4R plan-2 N01 0.020 +M4R plan-3 C02 0.020 +M4R plan-3 C03 0.020 +M4R plan-3 C04 0.020 +M4R plan-3 C05 0.020 +M4R plan-3 C06 0.020 +M4R plan-3 C09 0.020 +M4R plan-3 C10 0.020 +M4R plan-3 C11 0.020 +M4R plan-3 H23 0.020 +M4R plan-3 N01 0.020 +M4R plan-3 N02 0.020 +M4R plan-4 C02 0.020 +M4R plan-4 H24 0.020 +M4R plan-4 H25 0.020 +M4R plan-4 N02 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +M4R ring-1 C23 YES +M4R ring-1 C24 YES +M4R ring-1 C25 YES +M4R ring-1 C22 YES +M4R ring-1 C21 YES +M4R ring-1 C26 YES +M4R ring-2 C08 YES +M4R ring-2 C09 YES +M4R ring-2 C07 YES +M4R ring-2 C06 YES +M4R ring-2 C05 YES +M4R ring-2 C10 YES +M4R ring-3 C05 YES +M4R ring-3 C04 YES +M4R ring-3 C03 YES +M4R ring-3 C02 YES +M4R ring-3 N01 YES +M4R ring-3 C10 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -M4R SMILES ACDLabs 12.01 N#Cc1cc(CC(NC)C)cc(c1)OCc2cc3c(cc2)c(cc(N)n3)C -M4R InChI InChI 1.03 InChI=1S/C22H24N4O/c1-14-6-22(24)26-21-11-16(4-5-20(14)21)13-27-19-9-17(7-15(2)25-3)8-18(10-19)12-23/h4-6,8-11,15,25H,7,13H2,1-3H3,(H2,24,26)/t15-/m1/s1 -M4R InChIKey InChI 1.03 PUGNZMCPLRURSU-OAHLLOKOSA-N -M4R SMILES_CANONICAL CACTVS 3.385 CN[C@H](C)Cc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N -M4R SMILES CACTVS 3.385 CN[CH](C)Cc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N -M4R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)C[C@@H](C)NC)N -M4R SMILES "OpenEye OEToolkits" 2.0.6 Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)CC(C)NC)N +M4R SMILES ACDLabs 12.01 "N#Cc1cc(CC(NC)C)cc(c1)OCc2cc3c(cc2)c(cc(N)n3)C" +M4R InChI InChI 1.03 "InChI=1S/C22H24N4O/c1-14-6-22(24)26-21-11-16(4-5-20(14)21)13-27-19-9-17(7-15(2)25-3)8-18(10-19)12-23/h4-6,8-11,15,25H,7,13H2,1-3H3,(H2,24,26)/t15-/m1/s1" +M4R InChIKey InChI 1.03 PUGNZMCPLRURSU-OAHLLOKOSA-N +M4R SMILES_CANONICAL CACTVS 3.385 "CN[C@H](C)Cc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N" +M4R SMILES CACTVS 3.385 "CN[CH](C)Cc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N" +M4R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)C[C@@H](C)NC)N" +M4R SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)CC(C)NC)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -M4R acedrg 243 "dictionary generator" -M4R acedrg_database 11 "data source" -M4R rdkit 2017.03.2 "Chemoinformatics tool" -M4R refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +M4R acedrg 326 "dictionary generator" +M4R acedrg_database 12 "data source" +M4R rdkit 2023.03.3 "Chemoinformatics tool" +M4R servalcat 0.4.120 'optimization tool' diff --git a/m/M5D.cif b/m/M5D.cif index 7f0b0edca..3b9468430 100644 --- a/m/M5D.cif +++ b/m/M5D.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,132 +7,189 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -M5D M5D 5-{(3R)-3-methyl-4-[(1R,2R)-2-methylcyclopropane-1-carbonyl]piperazin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carbonitrile NON-POLYMER 50 27 . -# +M5D M5D "5-{(3R)-3-methyl-4-[(1R,2R)-2-methylcyclopropane-1-carbonyl]piperazin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carbonitrile" NON-POLYMER 50 27 . + data_comp_M5D -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -M5D C1 C CR6 0 36.282 14.115 33.669 -M5D C2 C CR6 0 35.681 12.829 33.628 -M5D C4 C CR16 0 37.533 11.916 34.670 -M5D C5 C CR6 0 38.152 13.186 34.719 -M5D C8 C CH2 0 39.954 14.670 35.674 -M5D C12 C CH2 0 41.780 12.708 35.701 -M5D C16 C CH1 0 43.271 14.617 32.748 -M5D C18 C CH2 0 44.538 14.627 31.927 -M5D C19 C CH1 0 44.157 15.850 32.684 -M5D C21 C CH3 0 43.704 17.104 31.979 -M5D C23 C CSP 0 34.370 12.591 33.057 -M5D C30 C CH3 0 33.035 17.741 32.472 -M5D N3 N NRD6 0 36.316 11.753 34.129 -M5D N6 N NRD6 0 37.511 14.258 34.211 -M5D N7 N NR6 0 39.415 13.363 35.272 -M5D C9 C CH1 0 41.242 14.986 34.880 -M5D N11 N NR6 0 42.116 13.791 34.771 -M5D C13 C CH2 0 40.344 12.255 35.509 -M5D C14 C C 0 43.192 13.733 33.938 -M5D O15 O O 0 44.121 12.967 34.194 -M5D C22 C CH3 0 41.978 16.185 35.460 -M5D N24 N NSP 0 33.351 12.319 32.597 -M5D C25 C CR5 0 35.639 15.322 33.141 -M5D C26 C CR15 0 36.270 16.339 32.402 -M5D N27 N NRD5 0 35.398 17.288 32.096 -M5D N28 N NR5 0 34.220 16.910 32.628 -M5D C29 C CR15 0 34.326 15.740 33.272 -M5D H1 H H 0 37.974 11.159 35.018 -M5D H2 H H 0 39.295 15.381 35.509 -M5D H3 H H 0 40.156 14.666 36.637 -M5D H4 H H 0 41.907 13.013 36.622 -M5D H5 H H 0 42.371 11.943 35.557 -M5D H6 H H 0 42.435 14.680 32.243 -M5D H7 H H 0 45.300 14.115 32.253 -M5D H8 H H 0 44.442 14.649 30.956 -M5D H9 H H 0 44.676 16.019 33.509 -M5D H10 H H 0 42.831 16.959 31.588 -M5D H11 H H 0 44.335 17.328 31.279 -M5D H12 H H 0 43.656 17.834 32.613 -M5D H13 H H 0 32.266 17.174 32.312 -M5D H14 H H 0 33.154 18.343 31.722 -M5D H15 H H 0 32.894 18.255 33.281 -M5D H16 H H 0 40.950 15.229 33.977 -M5D H17 H H 0 40.054 11.762 36.305 -M5D H18 H H 0 40.308 11.639 34.746 -M5D H19 H H 0 42.781 15.887 35.916 -M5D H20 H H 0 41.404 16.650 36.091 -M5D H21 H H 0 42.223 16.792 34.742 -M5D H22 H H 0 37.176 16.362 32.144 -M5D H23 H H 0 33.636 15.278 33.717 +M5D C1 C1 C CR6 0 3.054 1.323 0.681 +M5D C2 C2 C CR6 0 2.965 2.528 1.417 +M5D C4 C3 C CR16 0 0.799 2.873 0.719 +M5D C5 C4 C CR6 0 0.813 1.671 0.005 +M5D C8 C5 C CH2 0 -1.279 2.063 -1.428 +M5D C12 C6 C CH2 0 -1.815 -0.662 -1.374 +M5D C16 C7 C CH1 0 -3.808 -1.649 0.698 +M5D C18 C8 C CH2 0 -4.522 -1.968 1.994 +M5D C19 C9 C CH1 0 -3.030 -2.048 1.950 +M5D C21 C10 C CH3 0 -2.339 -3.381 2.074 +M5D C23 C11 C CSP 0 4.008 3.131 2.221 +M5D C30 C12 C CH3 0 6.155 -2.412 -0.551 +M5D N3 N1 N N20 0 1.851 3.275 1.420 +M5D N6 N2 N N20 0 1.956 0.945 -0.012 +M5D N7 N3 N NH0 0 -0.266 1.212 -0.773 +M5D C9 C13 C CH1 0 -2.708 1.641 -1.016 +M5D N11 N4 N NH0 0 -2.800 0.190 -0.670 +M5D C13 C14 C CH2 0 -0.379 -0.209 -1.133 +M5D C14 C15 C C 0 -3.747 -0.229 0.231 +M5D O15 O1 O O 0 -4.585 0.550 0.689 +M5D C22 C16 C CH3 0 -3.734 2.060 -2.064 +M5D N24 N5 N NSP 0 4.825 3.619 2.854 +M5D C25 C17 C CR5 0 4.207 0.422 0.605 +M5D C26 C18 C CR15 0 5.422 0.493 1.302 +M5D N27 N6 N N20 0 6.221 -0.507 0.959 +M5D N28 N7 N NH0 0 5.553 -1.228 0.043 +M5D C29 C19 C CR15 0 4.344 -0.706 -0.200 +M5D H1 H1 H H 0 0.022 3.401 0.745 +M5D H2 H2 H H 0 -1.144 3.004 -1.181 +M5D H3 H3 H H 0 -1.177 2.006 -2.406 +M5D H4 H4 H H 0 -1.998 -0.647 -2.326 +M5D H5 H5 H H 0 -1.897 -1.580 -1.084 +M5D H6 H6 H H 0 -3.872 -2.336 0.009 +M5D H7 H7 H H 0 -5.025 -2.811 2.037 +M5D H8 H8 H H 0 -4.920 -1.227 2.496 +M5D H9 H9 H H 0 -2.563 -1.298 2.385 +M5D H10 H10 H H 0 -1.376 -3.251 2.034 +M5D H11 H11 H H 0 -2.616 -3.969 1.347 +M5D H12 H12 H H 0 -2.574 -3.789 2.925 +M5D H13 H13 H H 0 6.740 -2.834 0.090 +M5D H14 H14 H H 0 6.665 -2.159 -1.330 +M5D H15 H15 H H 0 5.463 -3.033 -0.809 +M5D H16 H16 H H 0 -2.912 2.146 -0.202 +M5D H17 H17 H H 0 0.002 -0.758 -0.412 +M5D H18 H18 H H 0 0.150 -0.375 -1.945 +M5D H19 H19 H H 0 -3.723 3.027 -2.167 +M5D H20 H20 H H 0 -4.619 1.778 -1.780 +M5D H21 H21 H H 0 -3.522 1.642 -2.917 +M5D H22 H22 H H 0 5.644 1.149 1.935 +M5D H23 H23 H H 0 3.711 -1.039 -0.796 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +M5D C1 C[6a](C[5a]C[5a]2)(C[6a]N[6a]C)(N[6a]C[6a]){1|C<3>,1|N<2>,2|H<1>,2|N<3>} +M5D C2 C[6a](C[6a]C[5a]N[6a])(N[6a]C[6a])(CN){1|H<1>,3|C<3>} +M5D C4 C[6a](C[6a]N[6a]N[6])(N[6a]C[6a])(H){1|C<2>,1|C<3>,2|C<4>} +M5D C5 C[6a](C[6a]N[6a]H)(N[6a]C[6a])(N[6]C[6]2){2|C<3>,2|C<4>,4|H<1>} +M5D C8 C[6](N[6]C[6a]C[6])(C[6]N[6]CH)(H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>} +M5D C12 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|H<1>,2|C<4>} +M5D C16 C[3](C[3]C[3]CH)(C[3]C[3]HH)(CN[6]O)(H) +M5D C18 C[3](C[3]C[3]CH)2(H)2 +M5D C19 C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(H) +M5D C21 C(C[3]C[3]2H)(H)3 +M5D C23 C(C[6a]C[6a]N[6a])(N) +M5D C30 C(N[5a]C[5a]N[5a])(H)3 +M5D N3 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,1|N<2>,1|N<3>} +M5D N6 N[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]N[6]){1|C<2>,1|H<1>,1|N<2>,2|C<3>,2|C<4>} +M5D N7 N[6](C[6a]C[6a]N[6a])(C[6]C[6]HH)2{1|C<3>,1|C<4>,1|N<2>,1|N<3>,4|H<1>} +M5D C9 C[6](C[6]N[6]HH)(N[6]C[6]C)(CH3)(H){1|C<3>,1|C<4>,2|H<1>} +M5D N11 N[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[3]O){1|N<3>,4|H<1>} +M5D C13 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>} +M5D C14 C(C[3]C[3]2H)(N[6]C[6]2)(O) +M5D O15 O(CC[3]N[6]) +M5D C22 C(C[6]C[6]N[6]H)(H)3 +M5D N24 N(CC[6a]) +M5D C25 C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)2{1|C<2>,1|C<3>,1|C<4>,1|N<2>} +M5D C26 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +M5D N27 N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>} +M5D N28 N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CH3){1|C<3>,1|H<1>} +M5D C29 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|N<2>} +M5D H1 H(C[6a]C[6a]N[6a]) +M5D H2 H(C[6]C[6]N[6]H) +M5D H3 H(C[6]C[6]N[6]H) +M5D H4 H(C[6]C[6]N[6]H) +M5D H5 H(C[6]C[6]N[6]H) +M5D H6 H(C[3]C[3]2C) +M5D H7 H(C[3]C[3]2H) +M5D H8 H(C[3]C[3]2H) +M5D H9 H(C[3]C[3]2C) +M5D H10 H(CC[3]HH) +M5D H11 H(CC[3]HH) +M5D H12 H(CC[3]HH) +M5D H13 H(CN[5a]HH) +M5D H14 H(CN[5a]HH) +M5D H15 H(CN[5a]HH) +M5D H16 H(C[6]C[6]N[6]C) +M5D H17 H(C[6]C[6]N[6]H) +M5D H18 H(C[6]C[6]N[6]H) +M5D H19 H(CC[6]HH) +M5D H20 H(CC[6]HH) +M5D H21 H(CC[6]HH) +M5D H22 H(C[5a]C[5a]N[5a]) +M5D H23 H(C[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -M5D C23 N24 TRIPLE n 1.149 0.0200 1.149 0.0200 -M5D C16 C18 SINGLE n 1.506 0.0105 1.506 0.0105 -M5D C18 C19 SINGLE n 1.490 0.0136 1.490 0.0136 -M5D C19 C21 SINGLE n 1.508 0.0109 1.508 0.0109 -M5D C2 C23 SINGLE n 1.448 0.0100 1.448 0.0100 -M5D C16 C19 SINGLE n 1.520 0.0143 1.520 0.0143 -M5D C16 C14 SINGLE n 1.476 0.0135 1.476 0.0135 -M5D C30 N28 SINGLE n 1.455 0.0100 1.455 0.0100 -M5D N27 N28 SINGLE y 1.344 0.0100 1.344 0.0100 -M5D N28 C29 SINGLE y 1.340 0.0100 1.340 0.0100 -M5D C2 N3 DOUBLE y 1.340 0.0151 1.340 0.0151 -M5D C1 C2 SINGLE y 1.412 0.0116 1.412 0.0116 -M5D C26 N27 DOUBLE y 1.322 0.0100 1.322 0.0100 -M5D C25 C29 DOUBLE y 1.391 0.0200 1.391 0.0200 -M5D C25 C26 SINGLE y 1.407 0.0109 1.407 0.0109 -M5D C1 C25 SINGLE n 1.462 0.0106 1.462 0.0106 -M5D C4 N3 SINGLE y 1.334 0.0134 1.334 0.0134 -M5D C1 N6 DOUBLE y 1.345 0.0127 1.345 0.0127 -M5D C14 O15 DOUBLE n 1.229 0.0108 1.229 0.0108 -M5D N11 C14 SINGLE n 1.347 0.0125 1.347 0.0125 -M5D C4 C5 DOUBLE y 1.402 0.0122 1.402 0.0122 -M5D C5 N6 SINGLE y 1.341 0.0106 1.341 0.0106 -M5D C5 N7 SINGLE n 1.364 0.0160 1.364 0.0160 -M5D C9 N11 SINGLE n 1.477 0.0100 1.477 0.0100 -M5D C9 C22 SINGLE n 1.520 0.0100 1.520 0.0100 -M5D C8 C9 SINGLE n 1.532 0.0190 1.532 0.0190 -M5D C12 N11 SINGLE n 1.461 0.0100 1.461 0.0100 -M5D C8 N7 SINGLE n 1.463 0.0105 1.463 0.0105 -M5D N7 C13 SINGLE n 1.458 0.0100 1.458 0.0100 -M5D C12 C13 SINGLE n 1.513 0.0100 1.513 0.0100 -M5D C4 H1 SINGLE n 1.082 0.0130 0.944 0.0200 -M5D C8 H2 SINGLE n 1.089 0.0100 0.984 0.0100 -M5D C8 H3 SINGLE n 1.089 0.0100 0.984 0.0100 -M5D C12 H4 SINGLE n 1.089 0.0100 0.978 0.0161 -M5D C12 H5 SINGLE n 1.089 0.0100 0.978 0.0161 -M5D C16 H6 SINGLE n 1.089 0.0100 0.980 0.0188 -M5D C18 H7 SINGLE n 1.089 0.0100 0.976 0.0200 -M5D C18 H8 SINGLE n 1.089 0.0100 0.976 0.0200 -M5D C19 H9 SINGLE n 1.089 0.0100 0.989 0.0124 -M5D C21 H10 SINGLE n 1.089 0.0100 0.968 0.0175 -M5D C21 H11 SINGLE n 1.089 0.0100 0.968 0.0175 -M5D C21 H12 SINGLE n 1.089 0.0100 0.968 0.0175 -M5D C30 H13 SINGLE n 1.089 0.0100 0.969 0.0184 -M5D C30 H14 SINGLE n 1.089 0.0100 0.969 0.0184 -M5D C30 H15 SINGLE n 1.089 0.0100 0.969 0.0184 -M5D C9 H16 SINGLE n 1.089 0.0100 0.980 0.0100 -M5D C13 H17 SINGLE n 1.089 0.0100 0.981 0.0152 -M5D C13 H18 SINGLE n 1.089 0.0100 0.981 0.0152 -M5D C22 H19 SINGLE n 1.089 0.0100 0.971 0.0171 -M5D C22 H20 SINGLE n 1.089 0.0100 0.971 0.0171 -M5D C22 H21 SINGLE n 1.089 0.0100 0.971 0.0171 -M5D C26 H22 SINGLE n 1.082 0.0130 0.943 0.0100 -M5D C29 H23 SINGLE n 1.082 0.0130 0.942 0.0200 +M5D C23 N24 TRIPLE n 1.143 0.0100 1.143 0.0100 +M5D C16 C18 SINGLE n 1.506 0.0146 1.506 0.0146 +M5D C18 C19 SINGLE n 1.497 0.0183 1.497 0.0183 +M5D C19 C21 SINGLE n 1.504 0.0100 1.504 0.0100 +M5D C2 C23 SINGLE n 1.447 0.0101 1.447 0.0101 +M5D C16 C19 SINGLE n 1.520 0.0150 1.520 0.0150 +M5D C16 C14 SINGLE n 1.484 0.0111 1.484 0.0111 +M5D C30 N28 SINGLE n 1.454 0.0100 1.454 0.0100 +M5D N27 N28 SINGLE y 1.344 0.0100 1.344 0.0100 +M5D N28 C29 SINGLE y 1.339 0.0100 1.339 0.0100 +M5D C2 N3 DOUBLE y 1.344 0.0124 1.344 0.0124 +M5D C1 C2 SINGLE y 1.409 0.0104 1.409 0.0104 +M5D C26 N27 DOUBLE y 1.324 0.0100 1.324 0.0100 +M5D C25 C29 DOUBLE y 1.390 0.0200 1.390 0.0200 +M5D C25 C26 SINGLE y 1.393 0.0199 1.393 0.0199 +M5D C1 C25 SINGLE n 1.456 0.0100 1.456 0.0100 +M5D C4 N3 SINGLE y 1.328 0.0100 1.328 0.0100 +M5D C1 N6 DOUBLE y 1.348 0.0100 1.348 0.0100 +M5D C14 O15 DOUBLE n 1.228 0.0100 1.228 0.0100 +M5D N11 C14 SINGLE n 1.350 0.0100 1.350 0.0100 +M5D C4 C5 DOUBLE y 1.389 0.0134 1.389 0.0134 +M5D C5 N6 SINGLE y 1.349 0.0100 1.349 0.0100 +M5D C5 N7 SINGLE n 1.376 0.0137 1.376 0.0137 +M5D C9 N11 SINGLE n 1.477 0.0100 1.477 0.0100 +M5D C9 C22 SINGLE n 1.518 0.0100 1.518 0.0100 +M5D C8 C9 SINGLE n 1.524 0.0155 1.524 0.0155 +M5D C12 N11 SINGLE n 1.464 0.0100 1.464 0.0100 +M5D C8 N7 SINGLE n 1.463 0.0104 1.463 0.0104 +M5D N7 C13 SINGLE n 1.457 0.0100 1.457 0.0100 +M5D C12 C13 SINGLE n 1.511 0.0136 1.511 0.0136 +M5D C4 H1 SINGLE n 1.085 0.0150 0.942 0.0200 +M5D C8 H2 SINGLE n 1.092 0.0100 0.983 0.0100 +M5D C8 H3 SINGLE n 1.092 0.0100 0.983 0.0100 +M5D C12 H4 SINGLE n 1.092 0.0100 0.968 0.0108 +M5D C12 H5 SINGLE n 1.092 0.0100 0.968 0.0108 +M5D C16 H6 SINGLE n 1.092 0.0100 0.973 0.0200 +M5D C18 H7 SINGLE n 1.092 0.0100 0.981 0.0200 +M5D C18 H8 SINGLE n 1.092 0.0100 0.981 0.0200 +M5D C19 H9 SINGLE n 1.092 0.0100 0.985 0.0100 +M5D C21 H10 SINGLE n 1.092 0.0100 0.973 0.0190 +M5D C21 H11 SINGLE n 1.092 0.0100 0.973 0.0190 +M5D C21 H12 SINGLE n 1.092 0.0100 0.973 0.0190 +M5D C30 H13 SINGLE n 1.092 0.0100 0.965 0.0145 +M5D C30 H14 SINGLE n 1.092 0.0100 0.965 0.0145 +M5D C30 H15 SINGLE n 1.092 0.0100 0.965 0.0145 +M5D C9 H16 SINGLE n 1.092 0.0100 0.980 0.0100 +M5D C13 H17 SINGLE n 1.092 0.0100 0.983 0.0137 +M5D C13 H18 SINGLE n 1.092 0.0100 0.983 0.0137 +M5D C22 H19 SINGLE n 1.092 0.0100 0.972 0.0150 +M5D C22 H20 SINGLE n 1.092 0.0100 0.972 0.0150 +M5D C22 H21 SINGLE n 1.092 0.0100 0.972 0.0150 +M5D C26 H22 SINGLE n 1.085 0.0150 0.941 0.0121 +M5D C29 H23 SINGLE n 1.085 0.0150 0.932 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -141,103 +197,104 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -M5D C2 C1 C25 121.572 1.64 -M5D C2 C1 N6 120.554 1.50 -M5D C25 C1 N6 117.874 1.50 -M5D C23 C2 N3 116.902 1.50 -M5D C23 C2 C1 121.504 1.50 -M5D N3 C2 C1 121.594 1.50 -M5D N3 C4 C5 120.787 1.50 -M5D N3 C4 H1 119.099 1.50 -M5D C5 C4 H1 120.114 1.50 -M5D C4 C5 N6 120.500 1.50 -M5D C4 C5 N7 121.184 1.50 -M5D N6 C5 N7 118.316 1.50 -M5D C9 C8 N7 110.160 1.50 -M5D C9 C8 H2 109.180 1.50 -M5D C9 C8 H3 109.180 1.50 -M5D N7 C8 H2 109.564 1.50 -M5D N7 C8 H3 109.564 1.50 -M5D H2 C8 H3 108.167 1.50 -M5D N11 C12 C13 110.353 1.50 -M5D N11 C12 H4 109.531 1.50 -M5D N11 C12 H5 109.531 1.50 -M5D C13 C12 H4 109.482 1.50 -M5D C13 C12 H5 109.482 1.50 -M5D H4 C12 H5 108.187 1.50 -M5D C18 C16 C19 58.563 1.50 -M5D C18 C16 C14 117.948 1.97 -M5D C18 C16 H6 116.470 1.50 -M5D C19 C16 C14 122.238 2.86 -M5D C19 C16 H6 115.597 1.50 -M5D C14 C16 H6 115.421 1.92 -M5D C16 C18 C19 60.077 2.22 -M5D C16 C18 H7 117.554 1.50 -M5D C16 C18 H8 117.554 1.50 -M5D C19 C18 H7 117.752 1.50 -M5D C19 C18 H8 117.752 1.50 -M5D H7 C18 H8 115.209 1.50 -M5D C18 C19 C21 121.918 1.50 -M5D C18 C19 C16 60.293 1.50 -M5D C18 C19 H9 115.552 1.50 -M5D C21 C19 C16 121.351 1.50 -M5D C21 C19 H9 113.983 1.50 -M5D C16 C19 H9 114.118 1.50 -M5D C19 C21 H10 109.448 1.50 -M5D C19 C21 H11 109.448 1.50 -M5D C19 C21 H12 109.448 1.50 -M5D H10 C21 H11 109.208 1.50 -M5D H10 C21 H12 109.208 1.50 -M5D H11 C21 H12 109.208 1.50 -M5D N24 C23 C2 177.968 1.50 -M5D N28 C30 H13 109.261 2.53 -M5D N28 C30 H14 109.261 2.53 -M5D N28 C30 H15 109.261 2.53 -M5D H13 C30 H14 109.466 1.50 -M5D H13 C30 H15 109.466 1.50 -M5D H14 C30 H15 109.466 1.50 -M5D C2 N3 C4 117.784 1.50 -M5D C1 N6 C5 118.781 1.50 -M5D C5 N7 C8 123.295 1.63 -M5D C5 N7 C13 123.295 1.63 -M5D C8 N7 C13 113.410 1.54 -M5D N11 C9 C22 111.899 1.50 -M5D N11 C9 C8 110.160 1.50 -M5D N11 C9 H16 107.415 1.50 -M5D C22 C9 C8 111.163 2.25 -M5D C22 C9 H16 107.389 1.50 -M5D C8 C9 H16 107.007 1.90 -M5D C14 N11 C9 121.648 3.00 -M5D C14 N11 C12 122.966 3.00 -M5D C9 N11 C12 115.386 1.50 -M5D N7 C13 C12 110.457 1.50 -M5D N7 C13 H17 109.309 1.50 -M5D N7 C13 H18 109.309 1.50 -M5D C12 C13 H17 109.514 1.50 -M5D C12 C13 H18 109.514 1.50 -M5D H17 C13 H18 108.196 1.50 -M5D C16 C14 O15 121.233 1.70 -M5D C16 C14 N11 118.573 3.00 -M5D O15 C14 N11 120.194 1.50 -M5D C9 C22 H19 109.466 1.50 -M5D C9 C22 H20 109.466 1.50 -M5D C9 C22 H21 109.466 1.50 -M5D H19 C22 H20 109.356 1.50 -M5D H19 C22 H21 109.356 1.50 -M5D H20 C22 H21 109.356 1.50 -M5D C29 C25 C26 106.492 1.50 -M5D C29 C25 C1 127.117 2.96 -M5D C26 C25 C1 126.391 1.50 -M5D N27 C26 C25 109.837 1.50 -M5D N27 C26 H22 123.596 2.33 -M5D C25 C26 H22 126.567 3.00 -M5D N28 N27 C26 105.048 1.50 -M5D C30 N28 N27 120.744 1.50 -M5D C30 N28 C29 128.220 1.50 -M5D N27 N28 C29 111.036 1.50 -M5D N28 C29 C25 107.587 1.50 -M5D N28 C29 H23 126.421 2.21 -M5D C25 C29 H23 125.992 1.50 +M5D C2 C1 C25 121.666 2.82 +M5D C2 C1 N6 120.701 2.43 +M5D C25 C1 N6 117.633 1.50 +M5D C23 C2 N3 117.095 2.86 +M5D C23 C2 C1 121.280 2.34 +M5D N3 C2 C1 121.625 1.50 +M5D N3 C4 C5 121.023 1.50 +M5D N3 C4 H1 118.972 1.50 +M5D C5 C4 H1 120.005 1.50 +M5D C4 C5 N6 120.607 1.50 +M5D C4 C5 N7 121.239 2.38 +M5D N6 C5 N7 118.154 1.50 +M5D C9 C8 N7 109.859 1.50 +M5D C9 C8 H2 109.446 1.50 +M5D C9 C8 H3 109.446 1.50 +M5D N7 C8 H2 109.612 1.50 +M5D N7 C8 H3 109.612 1.50 +M5D H2 C8 H3 108.181 1.70 +M5D N11 C12 C13 110.460 1.50 +M5D N11 C12 H4 109.503 1.50 +M5D N11 C12 H5 109.503 1.50 +M5D C13 C12 H4 109.480 1.50 +M5D C13 C12 H5 109.480 1.50 +M5D H4 C12 H5 108.210 1.50 +M5D C18 C16 C19 58.804 1.50 +M5D C18 C16 C14 116.731 1.50 +M5D C18 C16 H6 116.220 1.51 +M5D C19 C16 C14 120.483 3.00 +M5D C19 C16 H6 115.507 1.50 +M5D C14 C16 H6 117.479 1.50 +M5D C16 C18 C19 61.283 1.50 +M5D C16 C18 H7 117.652 1.50 +M5D C16 C18 H8 117.652 1.50 +M5D C19 C18 H7 117.726 1.50 +M5D C19 C18 H8 117.726 1.50 +M5D H7 C18 H8 114.966 1.50 +M5D C18 C19 C21 119.929 1.50 +M5D C18 C19 C16 60.178 1.50 +M5D C18 C19 H9 115.146 1.50 +M5D C21 C19 C16 121.342 1.50 +M5D C21 C19 H9 115.189 1.50 +M5D C16 C19 H9 114.175 1.50 +M5D C19 C21 H10 109.450 1.50 +M5D C19 C21 H11 109.450 1.50 +M5D C19 C21 H12 109.450 1.50 +M5D H10 C21 H11 109.352 1.50 +M5D H10 C21 H12 109.352 1.50 +M5D H11 C21 H12 109.352 1.50 +M5D N24 C23 C2 180.000 3.00 +M5D N28 C30 H13 109.677 1.73 +M5D N28 C30 H14 109.677 1.73 +M5D N28 C30 H15 109.677 1.73 +M5D H13 C30 H14 109.386 2.49 +M5D H13 C30 H15 109.386 2.49 +M5D H14 C30 H15 109.386 2.49 +M5D C2 N3 C4 116.871 2.25 +M5D C1 N6 C5 119.173 1.79 +M5D C5 N7 C8 123.198 3.00 +M5D C5 N7 C13 123.198 3.00 +M5D C8 N7 C13 113.604 3.00 +M5D N11 C9 C22 112.201 1.87 +M5D N11 C9 C8 110.123 2.57 +M5D N11 C9 H16 107.510 1.50 +M5D C22 C9 C8 111.272 1.50 +M5D C22 C9 H16 107.911 1.50 +M5D C8 C9 H16 108.346 1.78 +M5D C14 N11 C9 121.699 3.00 +M5D C14 N11 C12 122.599 3.00 +M5D C9 N11 C12 115.703 1.50 +M5D N7 C13 C12 110.204 1.50 +M5D N7 C13 H17 109.437 1.50 +M5D N7 C13 H18 109.437 1.50 +M5D C12 C13 H17 109.538 1.50 +M5D C12 C13 H18 109.538 1.50 +M5D H17 C13 H18 108.159 1.50 +M5D C16 C14 O15 119.311 1.50 +M5D C16 C14 N11 118.947 1.50 +M5D O15 C14 N11 121.742 1.50 +M5D C9 C22 H19 109.472 1.50 +M5D C9 C22 H20 109.472 1.50 +M5D C9 C22 H21 109.472 1.50 +M5D H19 C22 H20 109.376 1.50 +M5D H19 C22 H21 109.376 1.50 +M5D H20 C22 H21 109.376 1.50 +M5D C29 C25 C26 107.755 3.00 +M5D C29 C25 C1 125.999 3.00 +M5D C26 C25 C1 126.245 1.50 +M5D N27 C26 C25 109.332 3.00 +M5D N27 C26 H22 125.342 1.50 +M5D C25 C26 H22 125.326 1.50 +M5D N28 N27 C26 104.773 1.50 +M5D C30 N28 N27 121.032 1.50 +M5D C30 N28 C29 128.243 1.50 +M5D N27 N28 C29 110.725 1.50 +M5D N28 C29 C25 107.415 1.50 +M5D N28 C29 H23 126.367 3.00 +M5D C25 C29 H23 126.218 1.66 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -248,34 +305,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -M5D const_sp2_sp2_4 C25 C1 C2 C23 0.000 5.0 2 -M5D sp2_sp2_6 C16 C14 N11 C12 0.000 5.0 2 -M5D sp2_sp2_4 N6 C1 C25 C26 180.000 5.0 2 -M5D sp2_sp3_28 C29 N28 C30 H13 -30.000 10.0 6 -M5D sp2_sp3_16 C5 N7 C13 C12 180.000 10.0 6 -M5D sp2_sp3_5 C14 N11 C9 C22 -60.000 10.0 6 -M5D sp3_sp3_58 H20 C22 C9 N11 60.000 10.0 3 -M5D sp2_sp2_10 C4 C5 N7 C13 0.000 5.0 2 -M5D sp3_sp3_47 C18 C16 C19 C21 -60.000 10.0 3 -M5D const_sp2_sp2_8 H1 C4 N3 C2 180.000 5.0 2 -M5D const_30 C1 C25 C26 H22 0.000 10.0 2 -M5D const_17 C1 C25 C29 N28 180.000 10.0 2 -M5D sp3_sp3_37 C18 C19 C21 H10 180.000 10.0 3 -M5D const_26 H22 C26 N27 N28 180.000 10.0 2 -M5D const_22 H23 C29 N28 C30 0.000 10.0 2 -M5D const_sp2_sp2_9 N3 C4 C5 N6 0.000 5.0 2 -M5D const_11 H1 C4 C5 N6 180.000 10.0 2 -M5D const_15 C26 C25 C29 N28 0.000 10.0 2 -M5D sp2_sp2_12 N6 C5 N7 C13 180.000 5.0 2 -M5D sp2_sp3_34 N7 C8 C9 H16 180.000 10.0 6 -M5D sp3_sp3_2 N7 C8 C9 C22 180.000 10.0 3 -M5D sp2_sp3_10 C14 N11 C12 C13 180.000 10.0 6 -M5D sp3_sp3_10 N11 C12 C13 N7 -60.000 10.0 3 -M5D sp2_sp3_22 N11 C14 C16 C18 180.000 10.0 6 -M5D sp3_sp3_23 C14 C16 C18 H7 60.000 10.0 3 -M5D sp3_sp3_53 H6 C16 C19 C21 60.000 10.0 3 -M5D sp3_sp3_30 C16 C18 C19 H9 180.000 10.0 3 -M5D sp3_sp3_39 C18 C19 C21 H12 60.000 10.0 3 +M5D const_0 C25 C1 C2 C23 0.000 0.0 1 +M5D const_1 C25 C1 N6 C5 180.000 0.0 1 +M5D sp2_sp2_1 C2 C1 C25 C26 0.000 5.0 2 +M5D sp2_sp3_1 N27 N28 C30 H14 -90.000 20.0 6 +M5D sp2_sp3_2 C5 N7 C13 C12 180.000 20.0 6 +M5D sp2_sp3_3 C14 N11 C9 C22 -60.000 20.0 6 +M5D sp3_sp3_1 H19 C22 C9 C8 -60.000 10.0 3 +M5D sp2_sp2_2 O15 C14 N11 C12 180.000 5.0 2 +M5D const_2 C23 C2 N3 C4 180.000 0.0 1 +M5D const_3 C29 C25 C26 H22 180.000 0.0 1 +M5D const_4 C26 C25 C29 N28 0.000 0.0 1 +M5D const_5 C25 C26 N27 N28 0.000 0.0 1 +M5D const_6 C26 N27 N28 C30 180.000 0.0 1 +M5D const_7 C25 C29 N28 C30 180.000 0.0 1 +M5D const_8 C5 C4 N3 C2 0.000 0.0 1 +M5D const_9 N3 C4 C5 N6 0.000 0.0 1 +M5D const_10 C4 C5 N6 C1 0.000 0.0 1 +M5D sp2_sp2_3 C4 C5 N7 C13 0.000 5.0 2 +M5D sp2_sp3_4 C5 N7 C8 H2 -60.000 20.0 6 +M5D sp3_sp3_2 N7 C8 C9 C22 180.000 10.0 3 +M5D sp2_sp3_5 C14 N11 C12 C13 180.000 20.0 6 +M5D sp3_sp3_3 N11 C12 C13 N7 -60.000 10.0 3 +M5D sp2_sp3_6 O15 C14 C16 C19 120.000 20.0 6 +M5D sp3_sp3_4 C14 C16 C18 C19 -60.000 10.0 3 +M5D sp3_sp3_5 C14 C16 C19 C21 180.000 10.0 3 +M5D sp3_sp3_6 C16 C18 C19 C21 -60.000 10.0 3 +M5D sp3_sp3_7 C18 C19 C21 H10 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -284,64 +341,93 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -M5D chir_1 C16 C14 C19 C18 negative -M5D chir_2 C19 C16 C18 C21 negative -M5D chir_3 C9 N11 C8 C22 negative +M5D chir_1 C16 C14 C19 C18 negative +M5D chir_2 C19 C16 C18 C21 negative +M5D chir_3 C9 N11 C8 C22 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -M5D plan-1 C1 0.020 -M5D plan-1 C2 0.020 -M5D plan-1 C23 0.020 -M5D plan-1 C25 0.020 -M5D plan-1 C4 0.020 -M5D plan-1 C5 0.020 -M5D plan-1 H1 0.020 -M5D plan-1 N3 0.020 -M5D plan-1 N6 0.020 -M5D plan-1 N7 0.020 -M5D plan-2 C1 0.020 -M5D plan-2 C25 0.020 -M5D plan-2 C26 0.020 -M5D plan-2 C29 0.020 -M5D plan-2 C30 0.020 -M5D plan-2 H22 0.020 -M5D plan-2 H23 0.020 -M5D plan-2 N27 0.020 -M5D plan-2 N28 0.020 -M5D plan-3 C13 0.020 -M5D plan-3 C5 0.020 -M5D plan-3 C8 0.020 -M5D plan-3 N7 0.020 -M5D plan-4 C12 0.020 -M5D plan-4 C14 0.020 -M5D plan-4 C9 0.020 -M5D plan-4 N11 0.020 -M5D plan-5 C14 0.020 -M5D plan-5 C16 0.020 -M5D plan-5 N11 0.020 -M5D plan-5 O15 0.020 +M5D plan-1 C1 0.020 +M5D plan-1 C2 0.020 +M5D plan-1 C23 0.020 +M5D plan-1 C25 0.020 +M5D plan-1 C4 0.020 +M5D plan-1 C5 0.020 +M5D plan-1 H1 0.020 +M5D plan-1 N3 0.020 +M5D plan-1 N6 0.020 +M5D plan-1 N7 0.020 +M5D plan-2 C1 0.020 +M5D plan-2 C25 0.020 +M5D plan-2 C26 0.020 +M5D plan-2 C29 0.020 +M5D plan-2 C30 0.020 +M5D plan-2 H22 0.020 +M5D plan-2 H23 0.020 +M5D plan-2 N27 0.020 +M5D plan-2 N28 0.020 +M5D plan-3 C13 0.020 +M5D plan-3 C5 0.020 +M5D plan-3 C8 0.020 +M5D plan-3 N7 0.020 +M5D plan-4 C12 0.020 +M5D plan-4 C14 0.020 +M5D plan-4 C9 0.020 +M5D plan-4 N11 0.020 +M5D plan-5 C14 0.020 +M5D plan-5 C16 0.020 +M5D plan-5 N11 0.020 +M5D plan-5 O15 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +M5D ring-1 C1 YES +M5D ring-1 C2 YES +M5D ring-1 C4 YES +M5D ring-1 C5 YES +M5D ring-1 N3 YES +M5D ring-1 N6 YES +M5D ring-2 C8 NO +M5D ring-2 C12 NO +M5D ring-2 N7 NO +M5D ring-2 C9 NO +M5D ring-2 N11 NO +M5D ring-2 C13 NO +M5D ring-3 C25 YES +M5D ring-3 C26 YES +M5D ring-3 N27 YES +M5D ring-3 N28 YES +M5D ring-3 C29 YES +M5D ring-4 C16 NO +M5D ring-4 C18 NO +M5D ring-4 C19 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -M5D SMILES ACDLabs 12.01 c1(nc(cnc1C#N)N2CC(N(CC2)C(C3C(C3)C)=O)C)c4cnn(C)c4 -M5D InChI InChI 1.03 InChI=1S/C19H23N7O/c1-12-6-15(12)19(27)26-5-4-25(10-13(26)2)17-9-21-16(7-20)18(23-17)14-8-22-24(3)11-14/h8-9,11-13,15H,4-6,10H2,1-3H3/t12-,13-,15-/m1/s1 -M5D InChIKey InChI 1.03 GXEXIUKEWXZCEF-UMVBOHGHSA-N -M5D SMILES_CANONICAL CACTVS 3.385 C[C@@H]1C[C@H]1C(=O)N2CCN(C[C@H]2C)c3cnc(C#N)c(n3)c4cnn(C)c4 -M5D SMILES CACTVS 3.385 C[CH]1C[CH]1C(=O)N2CCN(C[CH]2C)c3cnc(C#N)c(n3)c4cnn(C)c4 -M5D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@@H]1C[C@H]1C(=O)N2CCN(C[C@H]2C)c3cnc(c(n3)c4cnn(c4)C)C#N -M5D SMILES "OpenEye OEToolkits" 2.0.7 CC1CC1C(=O)N2CCN(CC2C)c3cnc(c(n3)c4cnn(c4)C)C#N +M5D SMILES ACDLabs 12.01 "c1(nc(cnc1C#N)N2CC(N(CC2)C(C3C(C3)C)=O)C)c4cnn(C)c4" +M5D InChI InChI 1.03 "InChI=1S/C19H23N7O/c1-12-6-15(12)19(27)26-5-4-25(10-13(26)2)17-9-21-16(7-20)18(23-17)14-8-22-24(3)11-14/h8-9,11-13,15H,4-6,10H2,1-3H3/t12-,13-,15-/m1/s1" +M5D InChIKey InChI 1.03 GXEXIUKEWXZCEF-UMVBOHGHSA-N +M5D SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1C[C@H]1C(=O)N2CCN(C[C@H]2C)c3cnc(C#N)c(n3)c4cnn(C)c4" +M5D SMILES CACTVS 3.385 "C[CH]1C[CH]1C(=O)N2CCN(C[CH]2C)c3cnc(C#N)c(n3)c4cnn(C)c4" +M5D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1C[C@H]1C(=O)N2CCN(C[C@H]2C)c3cnc(c(n3)c4cnn(c4)C)C#N" +M5D SMILES "OpenEye OEToolkits" 2.0.7 "CC1CC1C(=O)N2CCN(CC2C)c3cnc(c(n3)c4cnn(c4)C)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -M5D acedrg 243 "dictionary generator" -M5D acedrg_database 11 "data source" -M5D rdkit 2017.03.2 "Chemoinformatics tool" -M5D refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +M5D acedrg 326 "dictionary generator" +M5D acedrg_database 12 "data source" +M5D rdkit 2023.03.3 "Chemoinformatics tool" +M5D servalcat 0.4.120 'optimization tool' diff --git a/m/M5V.cif b/m/M5V.cif index cbca798bc..e4ac07216 100644 --- a/m/M5V.cif +++ b/m/M5V.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,123 +7,175 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -M5V M5V 4-[(1S,4S)-5-(3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carbonitrile NON-POLYMER 45 28 . -# +M5V M5V "4-[(1S,4S)-5-(3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carbonitrile" NON-POLYMER 45 28 . + data_comp_M5V -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -M5V C2 C CH2 0 40.967 12.668 35.481 -M5V C3 C CH1 0 42.096 13.705 35.436 -M5V C4 C CH2 0 41.578 14.733 36.455 -M5V C5 C CH1 0 40.242 14.912 35.715 -M5V C6 C CH2 0 40.745 15.339 34.328 -M5V C8 C CR6 0 42.857 14.525 33.147 -M5V C11 C CR16 0 44.642 14.518 30.990 -M5V C12 C CR6 0 44.302 13.343 31.632 -M5V C15 C CR6 0 38.466 13.126 35.340 -M5V C17 C CR6 0 36.520 13.646 34.148 -M5V C19 C CR16 0 36.533 11.690 35.349 -M5V C21 C CSP 0 38.467 10.988 36.653 -M5V N22 N NSP 0 38.983 10.182 37.291 -M5V C23 C CR6 0 35.802 14.597 33.254 -M5V C24 C CR16 0 36.107 15.969 33.234 -M5V C27 C CR16 0 34.140 15.081 31.593 -M5V N1 N NT 0 39.774 13.507 35.713 -M5V N7 N NR5 0 41.964 14.527 34.228 -M5V C9 C CR16 0 43.199 15.722 32.498 -M5V C10 C CR16 0 44.087 15.709 31.427 -M5V CL1 CL CL 0 44.993 11.841 31.091 -M5V C14 C CR16 0 43.423 13.337 32.696 -M5V N16 N NRD6 0 37.773 13.956 34.525 -M5V N18 N NRD6 0 35.872 12.533 34.540 -M5V C20 C CR6 0 37.835 11.945 35.781 -M5V N25 N NRD6 0 35.484 16.875 32.445 -M5V C26 C CR16 0 34.515 16.410 31.642 -M5V C28 C CR16 0 34.787 14.172 32.403 -M5V H1 H H 0 40.888 12.180 34.635 -M5V H2 H H 0 41.091 12.031 36.215 -M5V H3 H H 0 43.017 13.344 35.589 -M5V H4 H H 0 41.472 14.361 37.356 -M5V H5 H H 0 42.116 15.554 36.483 -M5V H6 H H 0 39.586 15.544 36.131 -M5V H7 H H 0 40.969 16.292 34.285 -M5V H8 H H 0 40.122 15.102 33.610 -M5V H9 H H 0 45.242 14.509 30.266 -M5V H10 H H 0 36.103 10.901 35.636 -M5V H11 H H 0 36.791 16.285 33.804 -M5V H12 H H 0 33.454 14.797 31.013 -M5V H13 H H 0 42.826 16.542 32.789 -M5V H14 H H 0 44.310 16.512 31.000 -M5V H15 H H 0 43.203 12.524 33.121 -M5V H16 H H 0 34.068 17.024 31.085 -M5V H17 H H 0 34.539 13.263 32.375 +M5V C2 C1 C CH2 0 -0.100 -0.154 2.642 +M5V C3 C2 C CH1 0 0.429 -1.586 2.451 +M5V C4 C3 C CH2 0 1.933 -1.284 2.284 +M5V C5 C4 C CH1 0 1.669 -0.435 1.027 +M5V C6 C5 C CH2 0 1.034 -1.507 0.127 +M5V C8 C6 C CR6 0 -1.025 -2.981 0.745 +M5V C11 C7 C CR16 0 -3.153 -4.689 0.048 +M5V C12 C8 C CR6 0 -2.226 -4.301 -0.889 +M5V C15 C9 C CR6 0 0.307 1.761 0.933 +M5V C17 C10 C CR6 0 0.465 3.000 -1.055 +M5V C19 C11 C CR16 0 -0.533 4.009 0.730 +M5V C21 C12 C CSP 0 -0.772 2.891 2.876 +M5V N22 N1 N NSP 0 -1.130 2.908 3.961 +M5V C23 C13 C CR6 0 0.912 3.047 -2.494 +M5V C24 C14 C CR16 0 0.679 4.149 -3.316 +M5V C27 C15 C CR16 0 1.971 2.034 -4.388 +M5V N1 N2 N NH0 0 0.639 0.498 1.542 +M5V N7 N3 N NH0 0 0.084 -2.093 1.098 +M5V C9 C16 C CR16 0 -1.979 -3.392 1.690 +M5V C10 C17 C CR16 0 -3.024 -4.229 1.338 +M5V CL1 CL1 CL CL 0 -2.374 -4.875 -2.526 +M5V C14 C18 C CR16 0 -1.181 -3.469 -0.563 +M5V N16 N4 N N20 0 0.704 1.883 -0.351 +M5V N18 N5 N N20 0 -0.147 4.078 -0.542 +M5V C20 C19 C CR6 0 -0.325 2.880 1.511 +M5V N25 N6 N N20 0 1.061 4.224 -4.607 +M5V C26 C20 C CR16 0 1.698 3.165 -5.113 +M5V C28 C21 C CR16 0 1.575 1.976 -3.079 +M5V H1 H1 H H 0 -1.070 -0.102 2.510 +M5V H2 H2 H H 0 0.136 0.220 3.521 +M5V H3 H3 H H 0 0.196 -2.206 3.186 +M5V H4 H4 H H 0 2.319 -0.766 3.030 +M5V H5 H5 H H 0 2.476 -2.090 2.113 +M5V H6 H6 H H 0 2.458 0.015 0.633 +M5V H7 H7 H H 0 0.570 -1.107 -0.640 +M5V H8 H8 H H 0 1.690 -2.167 -0.192 +M5V H9 H9 H H 0 -3.862 -5.260 -0.188 +M5V H10 H10 H H 0 -0.964 4.751 1.120 +M5V H11 H11 H H 0 0.229 4.894 -2.954 +M5V H12 H12 H H 0 2.423 1.310 -4.784 +M5V H13 H13 H H 0 -1.921 -3.089 2.588 +M5V H14 H14 H H 0 -3.650 -4.486 1.990 +M5V H15 H15 H H 0 -0.568 -3.225 -1.232 +M5V H16 H16 H H 0 1.972 3.200 -6.014 +M5V H17 H17 H H 0 1.760 1.203 -2.576 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +M5V C2 C[5,6](C[5,5,6]C[5,5]N[5,6]H)(N[5,6]C[5,5,6]C[6a])(H)2{1|C<4>,1|N<2>,2|C<3>,3|H<1>} +M5V C3 C[5,5,6](N[5,6]C[5,6]C[6a])(C[5,5]C[5,5,6]HH)(C[5,6]N[5,6]HH)(H){3|C<3>,3|H<1>} +M5V C4 C[5,5](C[5,5,6]C[5,6]N[5,6]H)2(H)2{2|C<3>,4|H<1>} +M5V C5 C[5,5,6](N[5,6]C[5,6]C[6a])(C[5,5]C[5,5,6]HH)(C[5,6]N[5,6]HH)(H){1|N<2>,2|C<3>,3|H<1>} +M5V C6 C[5,6](C[5,5,6]C[5,5]N[5,6]H)(N[5,6]C[5,5,6]C[6a])(H)2{1|C<4>,3|C<3>,3|H<1>} +M5V C8 C[6a](N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]H)2{1|Cl<1>,1|C<3>,3|C<4>,4|H<1>} +M5V C11 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +M5V C12 C[6a](C[6a]C[6a]H)2(Cl){1|C<3>,1|H<1>,1|N<3>} +M5V C15 C[6a](N[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]C)(N[6a]C[6a]){1|C<3>,1|N<2>,3|C<4>,4|H<1>} +M5V C17 C[6a](C[6a]C[6a]2)(N[6a]C[6a])2{1|N<2>,1|N<3>,2|C<3>,3|H<1>} +M5V C19 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,1|N<2>,1|N<3>} +M5V C21 C(C[6a]C[6a]2)(N) +M5V N22 N(CC[6a]) +M5V C23 C[6a](C[6a]C[6a]H)(C[6a]N[6a]2)(C[6a]N[6a]H){1|H<1>,3|C<3>} +M5V C24 C[6a](C[6a]C[6a]2)(N[6a]C[6a])(H){1|C<3>,2|H<1>,2|N<2>} +M5V C27 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){2|C<3>} +M5V N1 N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(C[6a]C[6a]N[6a]){1|C<2>,1|N<3>,2|C<3>,5|H<1>} +M5V N7 N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(C[6a]C[6a]2){1|N<3>,2|C<3>,7|H<1>} +M5V C9 C[6a](C[6a]N[5,6]C[6a])(C[6a]C[6a]H)(H){1|C<3>,2|C<4>,2|H<1>} +M5V C10 C[6a](C[6a]C[6a]H)2(H){1|Cl<1>,1|C<3>,1|N<3>} +M5V CL1 Cl(C[6a]C[6a]2) +M5V C14 C[6a](C[6a]N[5,6]C[6a])(C[6a]C[6a]Cl)(H){1|C<3>,2|C<4>,2|H<1>} +M5V N16 N[6a](C[6a]N[5,6]C[6a])(C[6a]C[6a]N[6a]){1|C<2>,2|C<4>,3|C<3>} +M5V N18 N[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H){1|C<2>,3|C<3>} +M5V C20 C[6a](C[6a]N[5,6]N[6a])(C[6a]N[6a]H)(CN){1|C<3>,2|C<4>} +M5V N25 N[6a](C[6a]C[6a]H)2{1|H<1>,2|C<3>} +M5V C26 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +M5V C28 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|N<2>} +M5V H1 H(C[5,6]C[5,5,6]N[5,6]H) +M5V H2 H(C[5,6]C[5,5,6]N[5,6]H) +M5V H3 H(C[5,5,6]C[5,5]C[5,6]N[5,6]) +M5V H4 H(C[5,5]C[5,5,6]2H) +M5V H5 H(C[5,5]C[5,5,6]2H) +M5V H6 H(C[5,5,6]C[5,5]C[5,6]N[5,6]) +M5V H7 H(C[5,6]C[5,5,6]N[5,6]H) +M5V H8 H(C[5,6]C[5,5,6]N[5,6]H) +M5V H9 H(C[6a]C[6a]2) +M5V H10 H(C[6a]C[6a]N[6a]) +M5V H11 H(C[6a]C[6a]N[6a]) +M5V H12 H(C[6a]C[6a]2) +M5V H13 H(C[6a]C[6a]2) +M5V H14 H(C[6a]C[6a]2) +M5V H15 H(C[6a]C[6a]2) +M5V H16 H(C[6a]C[6a]N[6a]) +M5V H17 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -M5V C11 C10 DOUBLE y 1.377 0.0128 1.377 0.0128 -M5V C9 C10 SINGLE y 1.387 0.0100 1.387 0.0100 -M5V C11 C12 SINGLE y 1.376 0.0105 1.376 0.0105 -M5V C8 C9 DOUBLE y 1.401 0.0100 1.401 0.0100 -M5V C12 CL1 SINGLE n 1.740 0.0100 1.740 0.0100 -M5V C12 C14 DOUBLE y 1.377 0.0108 1.377 0.0108 -M5V C27 C26 DOUBLE y 1.374 0.0152 1.374 0.0152 -M5V N25 C26 SINGLE y 1.336 0.0134 1.336 0.0134 -M5V C27 C28 SINGLE y 1.374 0.0100 1.374 0.0100 -M5V C24 N25 DOUBLE y 1.342 0.0200 1.342 0.0200 -M5V C23 C28 DOUBLE y 1.382 0.0112 1.382 0.0112 -M5V C23 C24 SINGLE y 1.387 0.0184 1.387 0.0184 -M5V C17 C23 SINGLE n 1.484 0.0100 1.484 0.0100 -M5V C8 C14 SINGLE y 1.385 0.0135 1.385 0.0135 -M5V C8 N7 SINGLE n 1.396 0.0200 1.396 0.0200 -M5V C17 N18 SINGLE y 1.339 0.0100 1.339 0.0100 -M5V C19 N18 DOUBLE y 1.338 0.0130 1.338 0.0130 -M5V C17 N16 DOUBLE y 1.337 0.0100 1.337 0.0100 -M5V C19 C20 SINGLE y 1.395 0.0100 1.395 0.0100 -M5V C6 N7 SINGLE n 1.470 0.0105 1.470 0.0105 -M5V C5 C6 SINGLE n 1.533 0.0142 1.533 0.0142 -M5V C15 N16 SINGLE y 1.344 0.0127 1.344 0.0127 -M5V C3 N7 SINGLE n 1.469 0.0104 1.469 0.0104 -M5V C15 C20 DOUBLE y 1.402 0.0133 1.402 0.0133 -M5V C21 C20 SINGLE n 1.440 0.0102 1.440 0.0102 -M5V C15 N1 SINGLE n 1.396 0.0200 1.396 0.0200 -M5V C21 N22 TRIPLE n 1.149 0.0200 1.149 0.0200 -M5V C5 N1 SINGLE n 1.475 0.0132 1.475 0.0132 -M5V C4 C5 SINGLE n 1.536 0.0143 1.536 0.0143 -M5V C2 N1 SINGLE n 1.472 0.0111 1.472 0.0111 -M5V C2 C3 SINGLE n 1.533 0.0142 1.533 0.0142 -M5V C3 C4 SINGLE n 1.536 0.0143 1.536 0.0143 -M5V C2 H1 SINGLE n 1.089 0.0100 0.980 0.0151 -M5V C2 H2 SINGLE n 1.089 0.0100 0.980 0.0151 -M5V C3 H3 SINGLE n 1.089 0.0100 1.001 0.0139 -M5V C4 H4 SINGLE n 1.089 0.0100 0.980 0.0175 -M5V C4 H5 SINGLE n 1.089 0.0100 0.980 0.0175 -M5V C5 H6 SINGLE n 1.089 0.0100 1.001 0.0139 -M5V C6 H7 SINGLE n 1.089 0.0100 0.980 0.0151 -M5V C6 H8 SINGLE n 1.089 0.0100 0.980 0.0151 -M5V C11 H9 SINGLE n 1.082 0.0130 0.941 0.0166 -M5V C19 H10 SINGLE n 1.082 0.0130 0.943 0.0188 -M5V C24 H11 SINGLE n 1.082 0.0130 0.944 0.0103 -M5V C27 H12 SINGLE n 1.082 0.0130 0.942 0.0155 -M5V C9 H13 SINGLE n 1.082 0.0130 0.946 0.0100 -M5V C10 H14 SINGLE n 1.082 0.0130 0.937 0.0130 -M5V C14 H15 SINGLE n 1.082 0.0130 0.943 0.0168 -M5V C26 H16 SINGLE n 1.082 0.0130 0.942 0.0166 -M5V C28 H17 SINGLE n 1.082 0.0130 0.943 0.0105 +M5V C11 C10 DOUBLE y 1.378 0.0130 1.378 0.0130 +M5V C9 C10 SINGLE y 1.383 0.0108 1.383 0.0108 +M5V C11 C12 SINGLE y 1.376 0.0105 1.376 0.0105 +M5V C8 C9 DOUBLE y 1.392 0.0135 1.392 0.0135 +M5V C12 CL1 SINGLE n 1.741 0.0100 1.741 0.0100 +M5V C12 C14 DOUBLE y 1.376 0.0128 1.376 0.0128 +M5V C27 C26 DOUBLE y 1.373 0.0197 1.373 0.0197 +M5V N25 C26 SINGLE y 1.337 0.0123 1.337 0.0123 +M5V C27 C28 SINGLE y 1.369 0.0160 1.369 0.0160 +M5V C24 N25 DOUBLE y 1.348 0.0200 1.348 0.0200 +M5V C23 C28 DOUBLE y 1.384 0.0107 1.384 0.0107 +M5V C23 C24 SINGLE y 1.386 0.0161 1.386 0.0161 +M5V C17 C23 SINGLE n 1.484 0.0150 1.484 0.0150 +M5V C8 C14 SINGLE y 1.392 0.0135 1.392 0.0135 +M5V C8 N7 SINGLE n 1.397 0.0200 1.397 0.0200 +M5V C17 N18 SINGLE y 1.341 0.0100 1.341 0.0100 +M5V C19 N18 DOUBLE y 1.334 0.0106 1.334 0.0106 +M5V C17 N16 DOUBLE y 1.337 0.0125 1.337 0.0125 +M5V C19 C20 SINGLE y 1.393 0.0149 1.393 0.0149 +M5V C6 N7 SINGLE n 1.471 0.0104 1.471 0.0104 +M5V C5 C6 SINGLE n 1.532 0.0151 1.532 0.0151 +M5V C15 N16 SINGLE y 1.342 0.0121 1.342 0.0121 +M5V C3 N7 SINGLE n 1.471 0.0124 1.471 0.0124 +M5V C15 C20 DOUBLE y 1.402 0.0110 1.402 0.0110 +M5V C21 C20 SINGLE n 1.436 0.0100 1.436 0.0100 +M5V C15 N1 SINGLE n 1.399 0.0200 1.399 0.0200 +M5V C21 N22 TRIPLE n 1.143 0.0104 1.143 0.0104 +M5V C5 N1 SINGLE n 1.471 0.0124 1.471 0.0124 +M5V C4 C5 SINGLE n 1.544 0.0191 1.544 0.0191 +M5V C2 N1 SINGLE n 1.471 0.0104 1.471 0.0104 +M5V C2 C3 SINGLE n 1.532 0.0151 1.532 0.0151 +M5V C3 C4 SINGLE n 1.544 0.0191 1.544 0.0191 +M5V C2 H1 SINGLE n 1.092 0.0100 0.981 0.0174 +M5V C2 H2 SINGLE n 1.092 0.0100 0.981 0.0174 +M5V C3 H3 SINGLE n 1.092 0.0100 0.990 0.0150 +M5V C4 H4 SINGLE n 1.092 0.0100 0.983 0.0192 +M5V C4 H5 SINGLE n 1.092 0.0100 0.983 0.0192 +M5V C5 H6 SINGLE n 1.092 0.0100 0.990 0.0150 +M5V C6 H7 SINGLE n 1.092 0.0100 0.981 0.0174 +M5V C6 H8 SINGLE n 1.092 0.0100 0.981 0.0174 +M5V C11 H9 SINGLE n 1.085 0.0150 0.941 0.0164 +M5V C19 H10 SINGLE n 1.085 0.0150 0.943 0.0180 +M5V C24 H11 SINGLE n 1.085 0.0150 0.943 0.0104 +M5V C27 H12 SINGLE n 1.085 0.0150 0.941 0.0160 +M5V C9 H13 SINGLE n 1.085 0.0150 0.950 0.0100 +M5V C10 H14 SINGLE n 1.085 0.0150 0.940 0.0187 +M5V C14 H15 SINGLE n 1.085 0.0150 0.942 0.0173 +M5V C26 H16 SINGLE n 1.085 0.0150 0.942 0.0182 +M5V C28 H17 SINGLE n 1.085 0.0150 0.941 0.0106 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -132,91 +183,92 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -M5V N1 C2 C3 103.037 1.50 -M5V N1 C2 H1 110.286 1.84 -M5V N1 C2 H2 110.286 1.84 -M5V C3 C2 H1 111.542 1.50 -M5V C3 C2 H2 111.542 1.50 -M5V H1 C2 H2 109.220 1.50 -M5V N7 C3 C2 111.831 3.00 -M5V N7 C3 C4 101.667 2.92 -M5V N7 C3 H3 112.561 2.15 -M5V C2 C3 C4 101.758 1.50 -M5V C2 C3 H3 114.153 1.79 -M5V C4 C3 H3 116.066 1.50 -M5V C5 C4 C3 94.428 1.50 -M5V C5 C4 H4 112.708 1.50 -M5V C5 C4 H5 112.708 1.50 -M5V C3 C4 H4 112.708 1.50 -M5V C3 C4 H5 112.708 1.50 -M5V H4 C4 H5 110.258 1.50 -M5V C6 C5 N1 111.119 3.00 -M5V C6 C5 C4 101.758 1.50 -M5V C6 C5 H6 114.153 1.79 -M5V N1 C5 C4 102.511 2.22 -M5V N1 C5 H6 112.716 1.92 -M5V C4 C5 H6 116.066 1.50 -M5V N7 C6 C5 111.112 3.00 -M5V N7 C6 H7 109.205 1.50 -M5V N7 C6 H8 109.205 1.50 -M5V C5 C6 H7 111.542 1.50 -M5V C5 C6 H8 111.542 1.50 -M5V H7 C6 H8 109.220 1.50 -M5V C9 C8 C14 119.133 1.50 -M5V C9 C8 N7 120.433 1.50 -M5V C14 C8 N7 120.433 1.50 -M5V C10 C11 C12 118.739 1.50 -M5V C10 C11 H9 120.640 1.50 -M5V C12 C11 H9 120.621 1.50 -M5V C11 C12 CL1 119.585 1.50 -M5V C11 C12 C14 121.134 1.50 -M5V CL1 C12 C14 119.281 1.50 -M5V N16 C15 C20 118.884 2.48 -M5V N16 C15 N1 118.138 1.62 -M5V C20 C15 N1 122.979 1.52 -M5V C23 C17 N18 118.067 1.50 -M5V C23 C17 N16 118.067 1.50 -M5V N18 C17 N16 123.866 1.50 -M5V N18 C19 C20 122.725 1.50 -M5V N18 C19 H10 118.703 1.50 -M5V C20 C19 H10 118.572 1.50 -M5V C20 C21 N22 177.968 1.50 -M5V C28 C23 C24 117.446 1.50 -M5V C28 C23 C17 121.092 1.50 -M5V C24 C23 C17 121.462 1.79 -M5V N25 C24 C23 124.338 1.50 -M5V N25 C24 H11 117.737 1.50 -M5V C23 C24 H11 117.925 1.50 -M5V C26 C27 C28 118.735 1.50 -M5V C26 C27 H12 120.698 1.50 -M5V C28 C27 H12 120.567 1.50 -M5V C15 N1 C5 122.112 2.09 -M5V C15 N1 C2 120.897 2.22 -M5V C5 N1 C2 108.255 3.00 -M5V C8 N7 C6 120.926 2.14 -M5V C8 N7 C3 120.926 2.14 -M5V C6 N7 C3 118.148 3.00 -M5V C10 C9 C8 120.374 1.50 -M5V C10 C9 H13 119.813 1.50 -M5V C8 C9 H13 119.813 1.50 -M5V C11 C10 C9 120.195 1.50 -M5V C11 C10 H14 120.009 1.50 -M5V C9 C10 H14 119.796 1.50 -M5V C12 C14 C8 120.425 1.50 -M5V C12 C14 H15 120.050 1.50 -M5V C8 C14 H15 119.525 1.50 -M5V C17 N16 C15 118.261 1.50 -M5V C17 N18 C19 116.691 1.50 -M5V C19 C20 C15 119.574 1.50 -M5V C19 C20 C21 118.506 3.00 -M5V C15 C20 C21 121.920 1.58 -M5V C26 N25 C24 116.618 1.50 -M5V C27 C26 N25 123.345 1.50 -M5V C27 C26 H16 118.555 1.50 -M5V N25 C26 H16 118.100 1.50 -M5V C27 C28 C23 119.518 1.50 -M5V C27 C28 H17 120.228 1.50 -M5V C23 C28 H17 120.255 1.50 +M5V N1 C2 C3 102.092 3.00 +M5V N1 C2 H1 111.385 1.50 +M5V N1 C2 H2 111.385 1.50 +M5V C3 C2 H1 111.542 1.50 +M5V C3 C2 H2 111.542 1.50 +M5V H1 C2 H2 109.271 1.50 +M5V N7 C3 C2 111.970 3.00 +M5V N7 C3 C4 101.701 3.00 +M5V N7 C3 H3 112.735 3.00 +M5V C2 C3 C4 101.633 3.00 +M5V C2 C3 H3 114.250 1.50 +M5V C4 C3 H3 115.974 1.50 +M5V C5 C4 C3 94.193 1.50 +M5V C5 C4 H4 112.866 1.50 +M5V C5 C4 H5 112.866 1.50 +M5V C3 C4 H4 112.866 1.50 +M5V C3 C4 H5 112.866 1.50 +M5V H4 C4 H5 110.308 1.50 +M5V C6 C5 N1 111.970 3.00 +M5V C6 C5 C4 101.633 3.00 +M5V C6 C5 H6 114.250 1.50 +M5V N1 C5 C4 101.701 3.00 +M5V N1 C5 H6 112.735 3.00 +M5V C4 C5 H6 115.974 1.50 +M5V N7 C6 C5 103.830 3.00 +M5V N7 C6 H7 111.385 1.50 +M5V N7 C6 H8 111.385 1.50 +M5V C5 C6 H7 111.542 1.50 +M5V C5 C6 H8 111.542 1.50 +M5V H7 C6 H8 109.271 1.50 +M5V C9 C8 C14 119.107 1.50 +M5V C9 C8 N7 120.447 3.00 +M5V C14 C8 N7 120.447 3.00 +M5V C10 C11 C12 118.698 1.50 +M5V C10 C11 H9 120.681 1.50 +M5V C12 C11 H9 120.621 1.50 +M5V C11 C12 CL1 119.567 1.50 +M5V C11 C12 C14 121.160 1.50 +M5V CL1 C12 C14 119.273 1.50 +M5V N16 C15 C20 119.120 3.00 +M5V N16 C15 N1 118.029 3.00 +M5V C20 C15 N1 122.851 3.00 +M5V C23 C17 N18 118.156 1.50 +M5V C23 C17 N16 118.156 1.50 +M5V N18 C17 N16 123.687 1.50 +M5V N18 C19 C20 122.428 1.50 +M5V N18 C19 H10 119.151 1.50 +M5V C20 C19 H10 118.421 1.50 +M5V C20 C21 N22 180.000 3.00 +M5V C28 C23 C24 117.529 1.50 +M5V C28 C23 C17 120.568 1.50 +M5V C24 C23 C17 121.903 1.50 +M5V N25 C24 C23 123.824 3.00 +M5V N25 C24 H11 117.900 1.50 +M5V C23 C24 H11 118.276 1.50 +M5V C26 C27 C28 118.672 1.50 +M5V C26 C27 H12 120.672 1.50 +M5V C28 C27 H12 120.656 1.50 +M5V C15 N1 C5 124.142 3.00 +M5V C15 N1 C2 124.142 3.00 +M5V C5 N1 C2 111.715 1.50 +M5V C8 N7 C6 124.002 3.00 +M5V C8 N7 C3 124.002 3.00 +M5V C6 N7 C3 111.997 1.50 +M5V C10 C9 C8 120.386 1.50 +M5V C10 C9 H13 119.802 1.50 +M5V C8 C9 H13 119.811 1.50 +M5V C11 C10 C9 120.208 1.50 +M5V C11 C10 H14 119.998 1.50 +M5V C9 C10 H14 119.793 1.50 +M5V C12 C14 C8 120.441 1.50 +M5V C12 C14 H15 120.001 1.50 +M5V C8 C14 H15 119.558 1.50 +M5V C17 N16 C15 118.292 1.50 +M5V C17 N18 C19 116.680 1.50 +M5V C19 C20 C15 119.793 3.00 +M5V C19 C20 C21 120.065 1.50 +M5V C15 C20 C21 120.142 1.69 +M5V C26 N25 C24 116.707 1.50 +M5V C27 C26 N25 123.110 2.84 +M5V C27 C26 H16 118.659 1.50 +M5V N25 C26 H16 118.231 1.50 +M5V C27 C28 C23 120.159 3.00 +M5V C27 C28 H17 119.970 1.50 +M5V C23 C28 H17 119.871 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -227,36 +279,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -M5V sp3_sp3_28 N1 C2 C3 N7 180.000 10.0 3 -M5V sp2_sp3_4 C15 N1 C2 C3 180.000 10.0 6 -M5V const_27 C20 C19 N18 C17 0.000 10.0 2 -M5V const_30 N18 C19 C20 C21 180.000 10.0 2 -M5V other_tor_1 N22 C21 C20 C19 90.000 10.0 1 -M5V const_49 C28 C23 C24 N25 0.000 10.0 2 -M5V const_33 C24 C23 C28 C27 0.000 10.0 2 -M5V const_47 C23 C24 N25 C26 0.000 10.0 2 -M5V const_41 N25 C26 C27 C28 0.000 10.0 2 -M5V const_37 C26 C27 C28 C23 0.000 10.0 2 -M5V const_sp2_sp2_5 C11 C10 C9 C8 0.000 5.0 2 -M5V sp2_sp3_22 C8 N7 C3 C2 180.000 10.0 6 -M5V sp3_sp3_10 N7 C3 C4 C5 -60.000 10.0 3 -M5V const_45 C27 C26 N25 C24 0.000 10.0 2 -M5V sp3_sp3_1 C3 C4 C5 C6 60.000 10.0 3 -M5V sp2_sp3_10 C15 N1 C5 C6 180.000 10.0 6 -M5V sp3_sp3_19 N1 C5 C6 N7 60.000 10.0 3 -M5V sp2_sp3_16 C8 N7 C6 C5 180.000 10.0 6 -M5V sp2_sp2_5 C9 C8 N7 C6 180.000 5.0 2 -M5V const_sp2_sp2_1 C14 C8 C9 C10 0.000 5.0 2 -M5V const_53 C12 C14 C8 C9 0.000 10.0 2 -M5V const_sp2_sp2_9 C9 C10 C11 C12 0.000 5.0 2 -M5V const_14 C10 C11 C12 CL1 180.000 10.0 2 -M5V const_19 CL1 C12 C14 C8 180.000 10.0 2 -M5V sp2_sp2_11 N16 C15 N1 C5 0.000 5.0 2 -M5V const_21 C20 C15 N16 C17 0.000 10.0 2 -M5V const_58 N16 C15 C20 C21 180.000 10.0 2 -M5V sp2_sp2_1 N18 C17 C23 C28 180.000 5.0 2 -M5V const_24 C23 C17 N16 C15 180.000 10.0 2 -M5V const_26 C23 C17 N18 C19 180.000 10.0 2 +M5V sp3_sp3_1 N1 C2 C3 N7 180.000 10.0 3 +M5V sp2_sp3_1 C15 N1 C2 C3 180.000 20.0 6 +M5V const_0 C20 C19 N18 C17 0.000 0.0 1 +M5V const_1 N18 C19 C20 C21 180.000 0.0 1 +M5V const_2 C28 C23 C24 N25 0.000 0.0 1 +M5V const_3 C24 C23 C28 C27 0.000 0.0 1 +M5V const_4 C23 C24 N25 C26 0.000 0.0 1 +M5V const_5 N25 C26 C27 C28 0.000 0.0 1 +M5V const_6 C26 C27 C28 C23 0.000 0.0 1 +M5V const_7 C11 C10 C9 C8 0.000 0.0 1 +M5V sp2_sp3_2 C8 N7 C3 C2 180.000 20.0 6 +M5V sp3_sp3_2 N7 C3 C4 C5 -60.000 10.0 3 +M5V const_8 C27 C26 N25 C24 0.000 0.0 1 +M5V sp3_sp3_3 C3 C4 C5 C6 60.000 10.0 3 +M5V sp2_sp3_3 C15 N1 C5 C6 180.000 20.0 6 +M5V sp3_sp3_4 N1 C5 C6 N7 60.000 10.0 3 +M5V sp2_sp3_4 C8 N7 C6 C5 180.000 20.0 6 +M5V sp2_sp2_1 C9 C8 N7 C6 180.000 5.0 2 +M5V const_9 C14 C8 C9 C10 0.000 0.0 1 +M5V const_10 C12 C14 C8 C9 0.000 0.0 1 +M5V const_11 C9 C10 C11 C12 0.000 0.0 1 +M5V const_12 C10 C11 C12 CL1 180.000 0.0 1 +M5V const_13 CL1 C12 C14 C8 180.000 0.0 1 +M5V sp2_sp2_2 N16 C15 N1 C5 0.000 5.0 2 +M5V const_14 C20 C15 N16 C17 0.000 0.0 1 +M5V const_15 N16 C15 C20 C21 180.000 0.0 1 +M5V sp2_sp2_3 N18 C17 C23 C28 180.000 5.0 2 +M5V const_16 C23 C17 N16 C15 180.000 0.0 1 +M5V const_17 C23 C17 N18 C19 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -265,69 +317,116 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -M5V chir_1 C3 N7 C2 C4 positive -M5V chir_2 C5 N1 C6 C4 positive +M5V chir_1 C3 N7 C2 C4 positive +M5V chir_2 C5 N1 C6 C4 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -M5V plan-1 C15 0.020 -M5V plan-1 C17 0.020 -M5V plan-1 C19 0.020 -M5V plan-1 C20 0.020 -M5V plan-1 C21 0.020 -M5V plan-1 C23 0.020 -M5V plan-1 H10 0.020 -M5V plan-1 N1 0.020 -M5V plan-1 N16 0.020 -M5V plan-1 N18 0.020 -M5V plan-2 C17 0.020 -M5V plan-2 C23 0.020 -M5V plan-2 C24 0.020 -M5V plan-2 C26 0.020 -M5V plan-2 C27 0.020 -M5V plan-2 C28 0.020 -M5V plan-2 H11 0.020 -M5V plan-2 H12 0.020 -M5V plan-2 H16 0.020 -M5V plan-2 H17 0.020 -M5V plan-2 N25 0.020 -M5V plan-3 C10 0.020 -M5V plan-3 C11 0.020 -M5V plan-3 C12 0.020 -M5V plan-3 C14 0.020 -M5V plan-3 C8 0.020 -M5V plan-3 C9 0.020 -M5V plan-3 CL1 0.020 -M5V plan-3 H13 0.020 -M5V plan-3 H14 0.020 -M5V plan-3 H15 0.020 -M5V plan-3 H9 0.020 -M5V plan-3 N7 0.020 -M5V plan-4 C3 0.020 -M5V plan-4 C6 0.020 -M5V plan-4 C8 0.020 -M5V plan-4 N7 0.020 +M5V plan-1 C15 0.020 +M5V plan-1 C17 0.020 +M5V plan-1 C19 0.020 +M5V plan-1 C20 0.020 +M5V plan-1 C21 0.020 +M5V plan-1 C23 0.020 +M5V plan-1 H10 0.020 +M5V plan-1 N1 0.020 +M5V plan-1 N16 0.020 +M5V plan-1 N18 0.020 +M5V plan-2 C17 0.020 +M5V plan-2 C23 0.020 +M5V plan-2 C24 0.020 +M5V plan-2 C26 0.020 +M5V plan-2 C27 0.020 +M5V plan-2 C28 0.020 +M5V plan-2 H11 0.020 +M5V plan-2 H12 0.020 +M5V plan-2 H16 0.020 +M5V plan-2 H17 0.020 +M5V plan-2 N25 0.020 +M5V plan-3 C10 0.020 +M5V plan-3 C11 0.020 +M5V plan-3 C12 0.020 +M5V plan-3 C14 0.020 +M5V plan-3 C8 0.020 +M5V plan-3 C9 0.020 +M5V plan-3 CL1 0.020 +M5V plan-3 H13 0.020 +M5V plan-3 H14 0.020 +M5V plan-3 H15 0.020 +M5V plan-3 H9 0.020 +M5V plan-3 N7 0.020 +M5V plan-4 C15 0.020 +M5V plan-4 C2 0.020 +M5V plan-4 C5 0.020 +M5V plan-4 N1 0.020 +M5V plan-5 C3 0.020 +M5V plan-5 C6 0.020 +M5V plan-5 C8 0.020 +M5V plan-5 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +M5V ring-1 C2 NO +M5V ring-1 C3 NO +M5V ring-1 C5 NO +M5V ring-1 C6 NO +M5V ring-1 N1 NO +M5V ring-1 N7 NO +M5V ring-2 C2 NO +M5V ring-2 C3 NO +M5V ring-2 C4 NO +M5V ring-2 C5 NO +M5V ring-2 N1 NO +M5V ring-3 C15 YES +M5V ring-3 C17 YES +M5V ring-3 C19 YES +M5V ring-3 N16 YES +M5V ring-3 N18 YES +M5V ring-3 C20 YES +M5V ring-4 C23 YES +M5V ring-4 C24 YES +M5V ring-4 C27 YES +M5V ring-4 N25 YES +M5V ring-4 C26 YES +M5V ring-4 C28 YES +M5V ring-5 C3 NO +M5V ring-5 C4 NO +M5V ring-5 C5 NO +M5V ring-5 C6 NO +M5V ring-5 N7 NO +M5V ring-6 C8 YES +M5V ring-6 C11 YES +M5V ring-6 C12 YES +M5V ring-6 C9 YES +M5V ring-6 C10 YES +M5V ring-6 C14 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -M5V SMILES ACDLabs 12.01 C1N(C2CC1N(C2)c3cc(ccc3)Cl)c5nc(c4cnccc4)ncc5C#N -M5V InChI InChI 1.03 InChI=1S/C21H17ClN6/c22-16-4-1-5-17(7-16)27-12-19-8-18(27)13-28(19)21-15(9-23)11-25-20(26-21)14-3-2-6-24-10-14/h1-7,10-11,18-19H,8,12-13H2/t18-,19-/m0/s1 -M5V InChIKey InChI 1.03 LYMCCCUAFBZMES-OALUTQOASA-N -M5V SMILES_CANONICAL CACTVS 3.385 Clc1cccc(c1)N2C[C@@H]3C[C@H]2CN3c4nc(ncc4C#N)c5cccnc5 -M5V SMILES CACTVS 3.385 Clc1cccc(c1)N2C[CH]3C[CH]2CN3c4nc(ncc4C#N)c5cccnc5 -M5V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(cc(c1)Cl)N2C[C@@H]3C[C@H]2CN3c4c(cnc(n4)c5cccnc5)C#N -M5V SMILES "OpenEye OEToolkits" 2.0.7 c1cc(cc(c1)Cl)N2CC3CC2CN3c4c(cnc(n4)c5cccnc5)C#N +M5V SMILES ACDLabs 12.01 "C1N(C2CC1N(C2)c3cc(ccc3)Cl)c5nc(c4cnccc4)ncc5C#N" +M5V InChI InChI 1.03 "InChI=1S/C21H17ClN6/c22-16-4-1-5-17(7-16)27-12-19-8-18(27)13-28(19)21-15(9-23)11-25-20(26-21)14-3-2-6-24-10-14/h1-7,10-11,18-19H,8,12-13H2/t18-,19-/m0/s1" +M5V InChIKey InChI 1.03 LYMCCCUAFBZMES-OALUTQOASA-N +M5V SMILES_CANONICAL CACTVS 3.385 "Clc1cccc(c1)N2C[C@@H]3C[C@H]2CN3c4nc(ncc4C#N)c5cccnc5" +M5V SMILES CACTVS 3.385 "Clc1cccc(c1)N2C[CH]3C[CH]2CN3c4nc(ncc4C#N)c5cccnc5" +M5V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)N2C[C@@H]3C[C@H]2CN3c4c(cnc(n4)c5cccnc5)C#N" +M5V SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)N2CC3CC2CN3c4c(cnc(n4)c5cccnc5)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -M5V acedrg 243 "dictionary generator" -M5V acedrg_database 11 "data source" -M5V rdkit 2017.03.2 "Chemoinformatics tool" -M5V refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +M5V acedrg 326 "dictionary generator" +M5V acedrg_database 12 "data source" +M5V rdkit 2023.03.3 "Chemoinformatics tool" +M5V servalcat 0.4.120 'optimization tool' diff --git a/m/M6A.cif b/m/M6A.cif index 2a65960b6..02b65f735 100644 --- a/m/M6A.cif +++ b/m/M6A.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,242 +7,355 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -M6A M6A "(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {2-[N'-(methylcarbamoyl)carbamimidamido]ethyl}carbamate" NON-POLYMER 106 48 . -# +M6A M6A "(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {2-[N'-(methylcarbamoyl)carbamimidamido]ethyl}carbamate" NON-POLYMER 106 48 . + data_comp_M6A -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -M6A C19 C CH3 0 -20.605 -7.432 -32.587 -M6A N5 N NH1 0 -21.056 -6.525 -31.558 -M6A C18 C C 0 -20.485 -5.313 -31.363 -M6A O5 O O 0 -19.537 -4.908 -32.049 -M6A N4 N NH1 0 -21.000 -4.489 -30.343 -M6A C17 C C 0 -20.637 -3.227 -29.933 -M6A N3 N NH2 1 -21.340 -2.675 -28.957 -M6A N2 N NH1 0 -19.626 -2.596 -30.548 -M6A C16 C CH2 0 -19.063 -1.295 -30.212 -M6A C15 C CH2 0 -19.524 -0.226 -31.183 -M6A N1 N NH1 0 -20.776 0.398 -30.797 -M6A C14 C C 0 -21.235 1.505 -31.413 -M6A O4 O O 0 -20.683 2.054 -32.342 -M6A O3 O O2 0 -22.370 1.935 -30.818 -M6A C3 C CH1 0 -23.482 2.403 -31.657 -M6A C4 C CH1 0 -24.697 1.496 -31.355 -M6A C29 C CH3 0 -24.958 1.397 -29.838 -M6A C2 C CH1 0 -23.648 3.917 -31.407 -M6A C28 C CH3 0 -22.334 4.699 -31.530 -M6A C1 C C 0 -24.672 4.528 -32.369 -M6A O1 O O 0 -24.412 4.760 -33.524 -M6A O2 O O2 0 -25.864 4.739 -31.764 -M6A C13 C CH1 0 -26.901 5.544 -32.409 -M6A C26 C CH2 0 -27.152 6.728 -31.486 -M6A C27 C CH3 0 -26.072 7.783 -31.544 -M6A C12 C CT 0 -28.116 4.627 -32.729 -M6A O10 O OH1 0 -29.126 5.468 -33.324 -M6A C33 C CH3 0 -28.715 4.047 -31.451 -M6A C11 C CH1 0 -27.733 3.512 -33.731 -M6A C10 C CH1 0 -28.750 2.397 -34.018 -M6A C32 C CH3 0 -30.113 2.914 -34.480 -M6A O9 O O2 0 -27.385 4.158 -34.980 -M6A C23 C CT 0 -26.940 3.294 -36.036 -M6A C24 C CH3 0 -25.500 3.680 -36.347 -M6A C25 C CH3 0 -27.847 3.474 -37.247 -M6A O8 O O2 0 -26.923 1.922 -35.613 -M6A C9 C CH1 0 -28.127 1.399 -35.010 -M6A C8 C CH1 0 -27.755 0.009 -34.468 -M6A C31 C CH3 0 -29.041 -0.785 -34.221 -M6A C7 C CH2 0 -26.862 -0.015 -33.207 -M6A C6 C CT 0 -25.333 -0.106 -33.376 -M6A O7 O OH1 0 -24.890 0.933 -34.268 -M6A C30 C CH3 0 -24.946 -1.450 -33.979 -M6A C5 C CH1 0 -24.578 0.112 -32.032 -M6A O6 O O2 0 -25.040 -0.952 -31.152 -M6A C20 C CH2 0 -24.025 -1.801 -30.640 -M6A C21 C CSP 0 -24.569 -2.790 -29.710 -M6A C22 C CSP 0 -24.940 -3.577 -28.926 -M6A H1 H H 0 -19.664 -7.637 -32.466 -M6A H2 H H 0 -20.725 -7.032 -33.464 -M6A H3 H H 0 -21.111 -8.260 -32.552 -M6A H4 H H 0 -21.736 -6.778 -31.036 -M6A H5 H H 0 -21.664 -4.850 -29.898 -M6A H6 H H 0 -21.958 -3.143 -28.542 -M6A H58 H H 0 -21.220 -1.838 -28.740 -M6A H7 H H 0 -19.265 -3.003 -31.226 -M6A H8 H H 0 -18.087 -1.357 -30.247 -M6A H9 H H 0 -19.309 -1.042 -29.301 -M6A H10 H H 0 -19.631 -0.624 -32.072 -M6A H11 H H 0 -18.832 0.464 -31.248 -M6A H12 H H 0 -21.244 0.044 -30.151 -M6A H13 H H 0 -23.247 2.291 -32.613 -M6A H14 H H 0 -25.485 1.941 -31.736 -M6A H15 H H 0 -24.903 2.279 -29.437 -M6A H16 H H 0 -24.297 0.815 -29.425 -M6A H17 H H 0 -25.849 1.035 -29.685 -M6A H18 H H 0 -23.992 4.029 -30.500 -M6A H19 H H 0 -21.755 4.487 -30.778 -M6A H20 H H 0 -22.521 5.654 -31.530 -M6A H21 H H 0 -21.889 4.458 -32.360 -M6A H22 H H 0 -26.566 5.903 -33.267 -M6A H23 H H 0 -27.222 6.398 -30.565 -M6A H24 H H 0 -28.010 7.142 -31.722 -M6A H25 H H 0 -26.326 8.541 -30.989 -M6A H26 H H 0 -25.955 8.080 -32.463 -M6A H27 H H 0 -25.235 7.409 -31.217 -M6A H28 H H 0 -28.847 5.793 -34.057 -M6A H29 H H 0 -28.869 4.755 -30.804 -M6A H30 H H 0 -28.103 3.392 -31.072 -M6A H31 H H 0 -29.563 3.616 -31.652 -M6A H32 H H 0 -26.928 3.075 -33.369 -M6A H33 H H 0 -28.906 1.912 -33.174 -M6A H34 H H 0 -30.616 3.239 -33.716 -M6A H35 H H 0 -30.620 2.203 -34.904 -M6A H36 H H 0 -30.002 3.641 -35.111 -M6A H37 H H 0 -25.410 4.647 -36.318 -M6A H38 H H 0 -25.265 3.359 -37.234 -M6A H39 H H 0 -24.906 3.280 -35.692 -M6A H40 H H 0 -28.766 3.288 -37.002 -M6A H41 H H 0 -27.570 2.862 -37.950 -M6A H42 H H 0 -27.777 4.389 -37.569 -M6A H43 H H 0 -28.788 1.251 -35.746 -M6A H44 H H 0 -27.257 -0.459 -35.186 -M6A H45 H H 0 -29.589 -0.781 -35.025 -M6A H46 H H 0 -29.537 -0.379 -33.489 -M6A H47 H H 0 -28.818 -1.704 -33.991 -M6A H48 H H 0 -27.140 -0.782 -32.663 -M6A H49 H H 0 -27.057 0.783 -32.685 -M6A H50 H H 0 -25.288 1.652 -34.084 -M6A H51 H H 0 -25.437 -2.161 -33.534 -M6A H52 H H 0 -23.992 -1.598 -33.866 -M6A H53 H H 0 -25.160 -1.454 -34.926 -M6A H54 H H 0 -23.613 -0.034 -32.219 -M6A H55 H H 0 -23.349 -1.255 -30.178 -M6A H56 H H 0 -23.584 -2.266 -31.389 -M6A H57 H H 0 -25.275 -4.204 -28.293 +M6A C19 C1 C CH3 0 -20.680 -6.903 -32.847 +M6A N5 N1 N NH1 0 -21.076 -6.069 -31.730 +M6A C18 C2 C C 0 -20.479 -4.914 -31.336 +M6A O5 O1 O O 0 -19.503 -4.441 -31.905 +M6A N4 N2 N NH1 0 -20.988 -4.213 -30.229 +M6A C17 C3 C C 0 -20.627 -3.034 -29.584 +M6A N3 N3 N NH2 1 -21.367 -2.651 -28.549 +M6A N2 N4 N NH1 0 -19.563 -2.396 -30.086 +M6A C16 C4 C CH2 0 -18.940 -1.156 -29.636 +M6A C15 C5 C CH2 0 -19.261 0.014 -30.551 +M6A N1 N5 N NH1 0 -20.566 0.612 -30.302 +M6A C14 C6 C C 0 -21.306 1.202 -31.275 +M6A O4 O2 O O 0 -20.976 1.275 -32.448 +M6A O3 O3 O O 0 -22.487 1.702 -30.724 +M6A C3 C7 C CH1 0 -23.519 2.320 -31.591 +M6A C4 C8 C CH1 0 -24.775 1.422 -31.459 +M6A C29 C9 C CH3 0 -25.309 1.314 -30.002 +M6A C2 C10 C CH1 0 -23.636 3.845 -31.307 +M6A C28 C11 C CH3 0 -22.273 4.570 -31.229 +M6A C1 C12 C C 0 -24.486 4.556 -32.353 +M6A O1 O4 O O 0 -24.091 4.845 -33.457 +M6A O2 O5 O O 0 -25.729 4.817 -31.874 +M6A C13 C13 C CH1 0 -26.755 5.561 -32.616 +M6A C26 C14 C CH2 0 -26.818 6.919 -31.912 +M6A C27 C15 C CH3 0 -25.818 7.978 -32.343 +M6A C12 C16 C CT 0 -28.018 4.644 -32.736 +M6A O10 O6 O OH1 0 -29.124 5.474 -33.168 +M6A C33 C17 C CH3 0 -28.510 4.169 -31.346 +M6A C11 C18 C CH1 0 -27.832 3.471 -33.753 +M6A C10 C19 C CH1 0 -28.869 2.322 -33.953 +M6A C32 C20 C CH3 0 -30.300 2.768 -34.309 +M6A O9 O7 O O2 0 -27.622 4.114 -35.040 +M6A C23 C21 C CT 0 -27.115 3.299 -36.110 +M6A C24 C22 C CH3 0 -25.653 3.668 -36.312 +M6A C25 C23 C CH3 0 -27.962 3.596 -37.342 +M6A O8 O8 O O2 0 -27.158 1.909 -35.732 +M6A C9 C24 C CH1 0 -28.302 1.352 -35.033 +M6A C8 C25 C CH1 0 -27.874 -0.082 -34.620 +M6A C31 C26 C CH3 0 -29.120 -0.969 -34.430 +M6A C7 C27 C CH2 0 -26.895 -0.286 -33.427 +M6A C6 C28 C CT 0 -25.348 -0.214 -33.555 +M6A O7 O9 O OH1 0 -24.948 0.841 -34.472 +M6A C30 C29 C CH3 0 -24.781 -1.430 -34.320 +M6A C5 C30 C CH1 0 -24.609 -0.011 -32.189 +M6A O6 O10 O O2 0 -24.986 -1.096 -31.326 +M6A C20 C31 C CH2 0 -23.953 -1.929 -30.788 +M6A C21 C32 C CSP 0 -24.508 -2.930 -29.869 +M6A C22 C33 C CSP 0 -24.953 -3.732 -29.131 +M6A H1 H1 H H 0 -19.950 -6.514 -33.353 +M6A H2 H2 H H 0 -21.435 -7.027 -33.444 +M6A H3 H3 H H 0 -20.399 -7.772 -32.521 +M6A H4 H4 H H 0 -21.761 -6.337 -31.272 +M6A H5 H5 H H 0 -21.681 -4.611 -29.876 +M6A H6 H6 H H 0 -22.043 -3.152 -28.275 +M6A H58 H58 H H 0 -21.203 -1.892 -28.135 +M6A H7 H7 H H 0 -19.168 -2.753 -30.773 +M6A H8 H8 H H 0 -19.237 -0.948 -28.729 +M6A H9 H9 H H 0 -17.969 -1.282 -29.609 +M6A H10 H10 H H 0 -18.574 0.701 -30.439 +M6A H11 H11 H H 0 -19.219 -0.298 -31.478 +M6A H12 H12 H H 0 -20.884 0.606 -29.487 +M6A H13 H13 H H 0 -23.214 2.246 -32.530 +M6A H14 H14 H H 0 -25.490 1.895 -31.957 +M6A H15 H15 H H 0 -25.442 2.199 -29.626 +M6A H16 H16 H H 0 -24.670 0.825 -29.457 +M6A H17 H17 H H 0 -26.159 0.841 -30.002 +M6A H18 H18 H H 0 -24.079 3.959 -30.421 +M6A H19 H19 H H 0 -21.745 4.202 -30.500 +M6A H20 H20 H H 0 -22.419 5.518 -31.071 +M6A H21 H21 H H 0 -21.793 4.454 -32.066 +M6A H22 H22 H H 0 -26.429 5.741 -33.537 +M6A H23 H23 H H 0 -26.703 6.774 -30.950 +M6A H24 H24 H H 0 -27.711 7.298 -32.048 +M6A H25 H25 H H 0 -25.958 8.790 -31.821 +M6A H26 H26 H H 0 -25.940 8.178 -33.291 +M6A H27 H27 H H 0 -24.910 7.651 -32.196 +M6A H28 H28 H H 0 -29.004 5.829 -33.925 +M6A H29 H29 H H 0 -29.382 3.741 -31.430 +M6A H30 H30 H H 0 -28.605 4.929 -30.742 +M6A H31 H31 H H 0 -27.875 3.533 -30.968 +M6A H32 H32 H H 0 -26.991 3.016 -33.487 +M6A H33 H33 H H 0 -28.919 1.834 -33.102 +M6A H34 H34 H H 0 -30.655 3.328 -33.599 +M6A H35 H35 H H 0 -30.881 1.995 -34.412 +M6A H36 H36 H H 0 -30.299 3.277 -35.138 +M6A H37 H37 H H 0 -25.275 3.131 -37.030 +M6A H38 H38 H H 0 -25.161 3.500 -35.494 +M6A H39 H39 H H 0 -25.580 4.612 -36.539 +M6A H40 H40 H H 0 -27.858 4.530 -37.596 +M6A H41 H41 H H 0 -28.898 3.426 -37.145 +M6A H42 H42 H H 0 -27.680 3.026 -38.078 +M6A H43 H43 H H 0 -29.007 1.237 -35.716 +M6A H44 H44 H H 0 -27.392 -0.457 -35.404 +M6A H45 H45 H H 0 -28.851 -1.900 -34.344 +M6A H46 H46 H H 0 -29.709 -0.889 -35.200 +M6A H47 H47 H H 0 -29.600 -0.697 -33.628 +M6A H48 H48 H H 0 -27.092 -1.161 -33.033 +M6A H49 H49 H H 0 -27.159 0.348 -32.731 +M6A H50 H50 H H 0 -25.293 1.567 -34.252 +M6A H51 H51 H H 0 -24.974 -2.249 -33.824 +M6A H52 H52 H H 0 -23.816 -1.335 -34.423 +M6A H53 H53 H H 0 -25.190 -1.485 -35.204 +M6A H54 H54 H H 0 -23.648 -0.117 -32.379 +M6A H55 H55 H H 0 -23.301 -1.373 -30.307 +M6A H56 H56 H H 0 -23.485 -2.384 -31.522 +M6A H57 H57 H H 0 -25.314 -4.381 -28.534 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +M6A C19 C(NCH)(H)3 +M6A N5 N(CH3)(CNO)(H) +M6A C18 C(NCH)2(O) +M6A O5 O(CNN) +M6A N4 N(CNN)(CNO)(H) +M6A C17 C(NCH)2(NHH) +M6A N3 N(CNN)(H)2 +M6A N2 N(CCHH)(CNN)(H) +M6A C16 C(CHHN)(NCH)(H)2 +M6A C15 C(CHHN)(NCH)(H)2 +M6A N1 N(CCHH)(COO)(H) +M6A C14 C(NCH)(OC)(O) +M6A O4 O(CNO) +M6A O3 O(CCCH)(CNO) +M6A C3 C(CCCH)2(OC)(H) +M6A C4 C(CCHO)2(CH3)(H) +M6A C29 C(CCCH)(H)3 +M6A C2 C(CCHO)(CH3)(COO)(H) +M6A C28 C(CCCH)(H)3 +M6A C1 C(CCCH)(OC)(O) +M6A O1 O(CCO) +M6A O2 O(CCCH)(CCO) +M6A C13 C(CC[6]CO)(CCHH)(OC)(H) +M6A C26 C(CCHO)(CH3)(H)2 +M6A C27 C(CCHH)(H)3 +M6A C12 C(C[6]C[6]O[6]H)(CCHO)(CH3)(OH) +M6A O10 O(CC[6]CC)(H) +M6A C33 C(CC[6]CO)(H)3 +M6A C11 C[6](C[6]C[6]CH)(O[6]C[6])(CCCO)(H){1|H<1>,1|O<2>,3|C<4>} +M6A C10 C[6](C[6]O[6]CH)2(CH3)(H){1|C<4>} +M6A C32 C(C[6]C[6]2H)(H)3 +M6A O9 O[6](C[6]C[6]CH)(C[6]O[6]CC){1|H<1>,2|C<4>} +M6A C23 C[6](O[6]C[6])2(CH3)2{2|H<1>,3|C<4>} +M6A C24 C(C[6]O[6]2C)(H)3 +M6A C25 C(C[6]O[6]2C)(H)3 +M6A O8 O[6](C[6]C[6]CH)(C[6]O[6]CC){1|H<1>,2|C<4>} +M6A C9 C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H){1|H<1>,1|O<2>,3|C<4>} +M6A C8 C(C[6]C[6]O[6]H)(CCHH)(CH3)(H) +M6A C31 C(CC[6]CH)(H)3 +M6A C7 C(CC[6]CH)(CCCO)(H)2 +M6A C6 C(CCHH)(CCHO)(CH3)(OH) +M6A O7 O(CC3)(H) +M6A C30 C(CCCO)(H)3 +M6A C5 C(CCCH)(CCCO)(OC)(H) +M6A O6 O(CCCH)(CCHH) +M6A C20 C(CC)(OC)(H)2 +M6A C21 C(CHHO)(CH) +M6A C22 C(CC)(H) +M6A H1 H(CHHN) +M6A H2 H(CHHN) +M6A H3 H(CHHN) +M6A H4 H(NCC) +M6A H5 H(NCC) +M6A H6 H(NCH) +M6A H58 H(NCH) +M6A H7 H(NCC) +M6A H8 H(CCHN) +M6A H9 H(CCHN) +M6A H10 H(CCHN) +M6A H11 H(CCHN) +M6A H12 H(NCC) +M6A H13 H(CCCO) +M6A H14 H(CC3) +M6A H15 H(CCHH) +M6A H16 H(CCHH) +M6A H17 H(CCHH) +M6A H18 H(CC3) +M6A H19 H(CCHH) +M6A H20 H(CCHH) +M6A H21 H(CCHH) +M6A H22 H(CCCO) +M6A H23 H(CCCH) +M6A H24 H(CCCH) +M6A H25 H(CCHH) +M6A H26 H(CCHH) +M6A H27 H(CCHH) +M6A H28 H(OC) +M6A H29 H(CCHH) +M6A H30 H(CCHH) +M6A H31 H(CCHH) +M6A H32 H(C[6]C[6]O[6]C) +M6A H33 H(C[6]C[6]2C) +M6A H34 H(CC[6]HH) +M6A H35 H(CC[6]HH) +M6A H36 H(CC[6]HH) +M6A H37 H(CC[6]HH) +M6A H38 H(CC[6]HH) +M6A H39 H(CC[6]HH) +M6A H40 H(CC[6]HH) +M6A H41 H(CC[6]HH) +M6A H42 H(CC[6]HH) +M6A H43 H(C[6]C[6]O[6]C) +M6A H44 H(CC[6]CC) +M6A H45 H(CCHH) +M6A H46 H(CCHH) +M6A H47 H(CCHH) +M6A H48 H(CCCH) +M6A H49 H(CCCH) +M6A H50 H(OC) +M6A H51 H(CCHH) +M6A H52 H(CCHH) +M6A H53 H(CCHH) +M6A H54 H(CCCO) +M6A H55 H(CCHO) +M6A H56 H(CCHO) +M6A H57 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -M6A C23 C25 SINGLE n 1.520 0.0136 1.520 0.0136 -M6A C23 C24 SINGLE n 1.520 0.0136 1.520 0.0136 -M6A C23 O8 SINGLE n 1.429 0.0100 1.429 0.0100 -M6A O9 C23 SINGLE n 1.429 0.0100 1.429 0.0100 -M6A O8 C9 SINGLE n 1.438 0.0100 1.438 0.0100 -M6A C6 O7 SINGLE n 1.437 0.0141 1.437 0.0141 -M6A C9 C8 SINGLE n 1.531 0.0100 1.531 0.0100 -M6A C10 C9 SINGLE n 1.530 0.0100 1.530 0.0100 -M6A C6 C30 SINGLE n 1.520 0.0101 1.520 0.0101 -M6A C11 O9 SINGLE n 1.437 0.0151 1.437 0.0151 -M6A C8 C31 SINGLE n 1.528 0.0100 1.528 0.0100 -M6A C8 C7 SINGLE n 1.535 0.0100 1.535 0.0100 -M6A C7 C6 SINGLE n 1.533 0.0100 1.533 0.0100 -M6A C6 C5 SINGLE n 1.547 0.0100 1.547 0.0100 -M6A C10 C32 SINGLE n 1.526 0.0100 1.526 0.0100 -M6A C11 C10 SINGLE n 1.530 0.0100 1.530 0.0100 -M6A C12 C11 SINGLE n 1.537 0.0100 1.537 0.0100 -M6A C1 O1 DOUBLE n 1.203 0.0150 1.203 0.0150 -M6A C4 C5 SINGLE n 1.533 0.0100 1.533 0.0100 -M6A C5 O6 SINGLE n 1.439 0.0183 1.439 0.0183 -M6A C12 O10 SINGLE n 1.441 0.0113 1.441 0.0113 -M6A C14 O4 DOUBLE n 1.210 0.0102 1.210 0.0102 -M6A C13 C12 SINGLE n 1.548 0.0100 1.548 0.0100 -M6A C12 C33 SINGLE n 1.522 0.0100 1.522 0.0100 -M6A C13 C26 SINGLE n 1.519 0.0116 1.519 0.0116 -M6A O2 C13 SINGLE n 1.454 0.0123 1.454 0.0123 -M6A C1 O2 SINGLE n 1.343 0.0132 1.343 0.0132 -M6A C2 C1 SINGLE n 1.521 0.0200 1.521 0.0200 -M6A C3 C4 SINGLE n 1.537 0.0114 1.537 0.0114 -M6A C4 C29 SINGLE n 1.534 0.0118 1.534 0.0118 -M6A O6 C20 SINGLE n 1.418 0.0110 1.418 0.0110 -M6A C3 C2 SINGLE n 1.536 0.0100 1.536 0.0100 -M6A O3 C3 SINGLE n 1.459 0.0134 1.459 0.0134 -M6A C26 C27 SINGLE n 1.511 0.0200 1.511 0.0200 -M6A C20 C21 SINGLE n 1.462 0.0100 1.462 0.0100 -M6A C14 O3 SINGLE n 1.347 0.0100 1.347 0.0100 -M6A N1 C14 SINGLE n 1.340 0.0141 1.340 0.0141 -M6A C2 C28 SINGLE n 1.531 0.0104 1.531 0.0104 -M6A C21 C22 TRIPLE n 1.171 0.0134 1.171 0.0134 -M6A C19 N5 SINGLE n 1.443 0.0100 1.443 0.0100 -M6A C18 O5 DOUBLE n 1.235 0.0158 1.235 0.0158 -M6A C15 N1 SINGLE n 1.448 0.0100 1.448 0.0100 -M6A C16 C15 SINGLE n 1.513 0.0183 1.513 0.0183 -M6A N5 C18 SINGLE n 1.345 0.0158 1.345 0.0158 -M6A C18 N4 SINGLE n 1.399 0.0142 1.399 0.0142 -M6A N2 C16 SINGLE n 1.453 0.0100 1.453 0.0100 -M6A C17 N2 SINGLE n 1.331 0.0100 1.331 0.0100 -M6A N4 C17 SINGLE n 1.361 0.0133 1.361 0.0133 -M6A C17 N3 DOUBLE n 1.318 0.0103 1.318 0.0103 -M6A C19 H1 SINGLE n 1.089 0.0100 0.971 0.0198 -M6A C19 H2 SINGLE n 1.089 0.0100 0.971 0.0198 -M6A C19 H3 SINGLE n 1.089 0.0100 0.971 0.0198 -M6A N5 H4 SINGLE n 1.016 0.0100 0.894 0.0200 -M6A N4 H5 SINGLE n 1.016 0.0100 0.878 0.0200 -M6A N3 H6 SINGLE n 1.016 0.0100 0.879 0.0200 -M6A N3 H58 SINGLE n 1.016 0.0100 0.879 0.0200 -M6A N2 H7 SINGLE n 1.016 0.0100 0.872 0.0200 -M6A C16 H8 SINGLE n 1.089 0.0100 0.979 0.0148 -M6A C16 H9 SINGLE n 1.089 0.0100 0.979 0.0148 -M6A C15 H10 SINGLE n 1.089 0.0100 0.979 0.0148 -M6A C15 H11 SINGLE n 1.089 0.0100 0.979 0.0148 -M6A N1 H12 SINGLE n 1.016 0.0100 0.872 0.0200 -M6A C3 H13 SINGLE n 1.089 0.0100 0.991 0.0106 -M6A C4 H14 SINGLE n 1.089 0.0100 0.988 0.0186 -M6A C29 H15 SINGLE n 1.089 0.0100 0.973 0.0146 -M6A C29 H16 SINGLE n 1.089 0.0100 0.973 0.0146 -M6A C29 H17 SINGLE n 1.089 0.0100 0.973 0.0146 -M6A C2 H18 SINGLE n 1.089 0.0100 0.979 0.0200 -M6A C28 H19 SINGLE n 1.089 0.0100 0.973 0.0141 -M6A C28 H20 SINGLE n 1.089 0.0100 0.973 0.0141 -M6A C28 H21 SINGLE n 1.089 0.0100 0.973 0.0141 -M6A C13 H22 SINGLE n 1.089 0.0100 0.990 0.0148 -M6A C26 H23 SINGLE n 1.089 0.0100 0.981 0.0160 -M6A C26 H24 SINGLE n 1.089 0.0100 0.981 0.0160 -M6A C27 H25 SINGLE n 1.089 0.0100 0.973 0.0157 -M6A C27 H26 SINGLE n 1.089 0.0100 0.973 0.0157 -M6A C27 H27 SINGLE n 1.089 0.0100 0.973 0.0157 -M6A O10 H28 SINGLE n 0.970 0.0120 0.848 0.0200 -M6A C33 H29 SINGLE n 1.089 0.0100 0.973 0.0146 -M6A C33 H30 SINGLE n 1.089 0.0100 0.973 0.0146 -M6A C33 H31 SINGLE n 1.089 0.0100 0.973 0.0146 -M6A C11 H32 SINGLE n 1.089 0.0100 0.989 0.0172 -M6A C10 H33 SINGLE n 1.089 0.0100 0.988 0.0159 -M6A C32 H34 SINGLE n 1.089 0.0100 0.971 0.0171 -M6A C32 H35 SINGLE n 1.089 0.0100 0.971 0.0171 -M6A C32 H36 SINGLE n 1.089 0.0100 0.971 0.0171 -M6A C24 H37 SINGLE n 1.089 0.0100 0.972 0.0169 -M6A C24 H38 SINGLE n 1.089 0.0100 0.972 0.0169 -M6A C24 H39 SINGLE n 1.089 0.0100 0.972 0.0169 -M6A C25 H40 SINGLE n 1.089 0.0100 0.972 0.0169 -M6A C25 H41 SINGLE n 1.089 0.0100 0.972 0.0169 -M6A C25 H42 SINGLE n 1.089 0.0100 0.972 0.0169 -M6A C9 H43 SINGLE n 1.089 0.0100 1.000 0.0100 -M6A C8 H44 SINGLE n 1.089 0.0100 0.991 0.0104 -M6A C31 H45 SINGLE n 1.089 0.0100 0.973 0.0146 -M6A C31 H46 SINGLE n 1.089 0.0100 0.973 0.0146 -M6A C31 H47 SINGLE n 1.089 0.0100 0.973 0.0146 -M6A C7 H48 SINGLE n 1.089 0.0100 0.981 0.0160 -M6A C7 H49 SINGLE n 1.089 0.0100 0.981 0.0160 -M6A O7 H50 SINGLE n 0.970 0.0120 0.848 0.0200 -M6A C30 H51 SINGLE n 1.089 0.0100 0.972 0.0148 -M6A C30 H52 SINGLE n 1.089 0.0100 0.972 0.0148 -M6A C30 H53 SINGLE n 1.089 0.0100 0.972 0.0148 -M6A C5 H54 SINGLE n 1.089 0.0100 0.992 0.0184 -M6A C20 H55 SINGLE n 1.089 0.0100 0.985 0.0100 -M6A C20 H56 SINGLE n 1.089 0.0100 0.985 0.0100 -M6A C22 H57 SINGLE n 1.048 0.0100 0.950 0.0200 +M6A C23 C25 SINGLE n 1.516 0.0100 1.516 0.0100 +M6A C23 C24 SINGLE n 1.516 0.0100 1.516 0.0100 +M6A C23 O8 SINGLE n 1.429 0.0100 1.429 0.0100 +M6A O9 C23 SINGLE n 1.429 0.0100 1.429 0.0100 +M6A O8 C9 SINGLE n 1.439 0.0100 1.439 0.0100 +M6A C6 O7 SINGLE n 1.441 0.0145 1.441 0.0145 +M6A C9 C8 SINGLE n 1.531 0.0100 1.531 0.0100 +M6A C10 C9 SINGLE n 1.532 0.0105 1.532 0.0105 +M6A C6 C30 SINGLE n 1.520 0.0156 1.520 0.0156 +M6A C11 O9 SINGLE n 1.435 0.0119 1.435 0.0119 +M6A C8 C31 SINGLE n 1.529 0.0100 1.529 0.0100 +M6A C8 C7 SINGLE n 1.526 0.0130 1.526 0.0130 +M6A C7 C6 SINGLE n 1.535 0.0100 1.535 0.0100 +M6A C6 C5 SINGLE n 1.543 0.0100 1.543 0.0100 +M6A C10 C32 SINGLE n 1.532 0.0100 1.532 0.0100 +M6A C11 C10 SINGLE n 1.532 0.0116 1.532 0.0116 +M6A C12 C11 SINGLE n 1.540 0.0100 1.540 0.0100 +M6A C1 O1 DOUBLE n 1.204 0.0100 1.204 0.0100 +M6A C4 C5 SINGLE n 1.539 0.0190 1.539 0.0190 +M6A C5 O6 SINGLE n 1.423 0.0100 1.423 0.0100 +M6A C12 O10 SINGLE n 1.436 0.0159 1.436 0.0159 +M6A C14 O4 DOUBLE n 1.217 0.0100 1.217 0.0100 +M6A C13 C12 SINGLE n 1.545 0.0100 1.545 0.0100 +M6A C12 C33 SINGLE n 1.520 0.0156 1.520 0.0156 +M6A C13 C26 SINGLE n 1.521 0.0100 1.521 0.0100 +M6A O2 C13 SINGLE n 1.455 0.0121 1.455 0.0121 +M6A C1 O2 SINGLE n 1.345 0.0130 1.345 0.0130 +M6A C2 C1 SINGLE n 1.517 0.0100 1.517 0.0100 +M6A C3 C4 SINGLE n 1.532 0.0100 1.532 0.0100 +M6A C4 C29 SINGLE n 1.526 0.0167 1.526 0.0167 +M6A O6 C20 SINGLE n 1.421 0.0111 1.421 0.0111 +M6A C3 C2 SINGLE n 1.534 0.0120 1.534 0.0120 +M6A O3 C3 SINGLE n 1.463 0.0131 1.463 0.0131 +M6A C26 C27 SINGLE n 1.511 0.0200 1.511 0.0200 +M6A C20 C21 SINGLE n 1.468 0.0100 1.468 0.0100 +M6A C14 O3 SINGLE n 1.360 0.0192 1.360 0.0192 +M6A N1 C14 SINGLE n 1.346 0.0125 1.346 0.0125 +M6A C2 C28 SINGLE n 1.523 0.0200 1.523 0.0200 +M6A C21 C22 TRIPLE n 1.177 0.0139 1.177 0.0139 +M6A C19 N5 SINGLE n 1.446 0.0100 1.446 0.0100 +M6A C18 O5 DOUBLE n 1.219 0.0160 1.219 0.0160 +M6A C15 N1 SINGLE n 1.450 0.0100 1.450 0.0100 +M6A C16 C15 SINGLE n 1.512 0.0200 1.512 0.0200 +M6A N5 C18 SINGLE n 1.345 0.0130 1.345 0.0130 +M6A C18 N4 SINGLE n 1.393 0.0135 1.393 0.0135 +M6A N2 C16 SINGLE n 1.454 0.0103 1.454 0.0103 +M6A C17 N2 SINGLE n 1.326 0.0100 1.326 0.0100 +M6A N4 C17 SINGLE n 1.380 0.0100 1.380 0.0100 +M6A C17 N3 DOUBLE n 1.321 0.0100 1.321 0.0100 +M6A C19 H1 SINGLE n 1.092 0.0100 0.970 0.0200 +M6A C19 H2 SINGLE n 1.092 0.0100 0.970 0.0200 +M6A C19 H3 SINGLE n 1.092 0.0100 0.970 0.0200 +M6A N5 H4 SINGLE n 1.013 0.0120 0.866 0.0200 +M6A N4 H5 SINGLE n 1.013 0.0120 0.873 0.0182 +M6A N3 H6 SINGLE n 1.013 0.0120 0.884 0.0200 +M6A N3 H58 SINGLE n 1.013 0.0120 0.884 0.0200 +M6A N2 H7 SINGLE n 1.013 0.0120 0.871 0.0200 +M6A C16 H8 SINGLE n 1.092 0.0100 0.979 0.0186 +M6A C16 H9 SINGLE n 1.092 0.0100 0.979 0.0186 +M6A C15 H10 SINGLE n 1.092 0.0100 0.979 0.0186 +M6A C15 H11 SINGLE n 1.092 0.0100 0.979 0.0186 +M6A N1 H12 SINGLE n 1.013 0.0120 0.871 0.0200 +M6A C3 H13 SINGLE n 1.092 0.0100 0.991 0.0101 +M6A C4 H14 SINGLE n 1.092 0.0100 0.992 0.0178 +M6A C29 H15 SINGLE n 1.092 0.0100 0.972 0.0156 +M6A C29 H16 SINGLE n 1.092 0.0100 0.972 0.0156 +M6A C29 H17 SINGLE n 1.092 0.0100 0.972 0.0156 +M6A C2 H18 SINGLE n 1.092 0.0100 0.997 0.0100 +M6A C28 H19 SINGLE n 1.092 0.0100 0.972 0.0148 +M6A C28 H20 SINGLE n 1.092 0.0100 0.972 0.0148 +M6A C28 H21 SINGLE n 1.092 0.0100 0.972 0.0148 +M6A C13 H22 SINGLE n 1.092 0.0100 0.993 0.0200 +M6A C26 H23 SINGLE n 1.092 0.0100 0.980 0.0118 +M6A C26 H24 SINGLE n 1.092 0.0100 0.980 0.0118 +M6A C27 H25 SINGLE n 1.092 0.0100 0.976 0.0140 +M6A C27 H26 SINGLE n 1.092 0.0100 0.976 0.0140 +M6A C27 H27 SINGLE n 1.092 0.0100 0.976 0.0140 +M6A O10 H28 SINGLE n 0.972 0.0180 0.838 0.0200 +M6A C33 H29 SINGLE n 1.092 0.0100 0.975 0.0146 +M6A C33 H30 SINGLE n 1.092 0.0100 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113.226 3.00 +M6A C11 C12 C33 111.035 1.94 +M6A O10 C12 C13 107.943 3.00 +M6A O10 C12 C33 107.642 3.00 +M6A C13 C12 C33 110.834 2.99 +M6A C12 O10 H28 108.876 3.00 +M6A C12 C33 H29 109.497 1.50 +M6A C12 C33 H30 109.497 1.50 +M6A C12 C33 H31 109.497 1.50 +M6A H29 C33 H30 109.398 2.27 +M6A H29 C33 H31 109.398 2.27 +M6A H30 C33 H31 109.398 2.27 +M6A O9 C11 C10 110.469 1.78 +M6A O9 C11 C12 107.600 2.68 +M6A O9 C11 H32 108.974 1.50 +M6A C10 C11 C12 111.156 3.00 +M6A C10 C11 H32 108.398 2.44 +M6A C12 C11 H32 108.127 1.50 +M6A C9 C10 C32 111.546 1.50 +M6A C9 C10 C11 106.514 1.50 +M6A C9 C10 H33 108.422 1.50 +M6A C32 C10 C11 112.087 2.94 +M6A C32 C10 H33 109.137 1.50 +M6A C11 C10 H33 107.839 1.50 +M6A C10 C32 H34 110.153 2.48 +M6A C10 C32 H35 110.153 2.48 +M6A C10 C32 H36 110.153 2.48 +M6A H34 C32 H35 109.302 2.22 +M6A H34 C32 H36 109.302 2.22 +M6A H35 C32 H36 109.302 2.22 +M6A C23 O9 C11 114.100 1.60 +M6A C25 C23 C24 113.290 1.50 +M6A C25 C23 O8 108.688 3.00 +M6A C25 C23 O9 108.688 3.00 +M6A C24 C23 O8 108.688 3.00 +M6A C24 C23 O9 108.688 3.00 +M6A O8 C23 O9 109.620 1.50 +M6A C23 C24 H37 109.460 1.50 +M6A C23 C24 H38 109.460 1.50 +M6A C23 C24 H39 109.460 1.50 +M6A H37 C24 H38 109.461 1.96 +M6A H37 C24 H39 109.461 1.96 +M6A H38 C24 H39 109.461 1.96 +M6A C23 C25 H40 109.460 1.50 +M6A C23 C25 H41 109.460 1.50 +M6A C23 C25 H42 109.460 1.50 +M6A H40 C25 H41 109.461 1.96 +M6A H40 C25 H42 109.461 1.96 +M6A H41 C25 H42 109.461 1.96 +M6A C23 O8 C9 113.705 2.22 +M6A O8 C9 C8 107.615 3.00 +M6A O8 C9 C10 109.246 1.96 +M6A O8 C9 H43 108.909 1.50 +M6A C8 C9 C10 116.611 1.50 +M6A C8 C9 H43 107.830 1.50 +M6A C10 C9 H43 108.607 1.50 +M6A C9 C8 C31 109.364 1.50 +M6A C9 C8 C7 111.617 3.00 +M6A C9 C8 H44 107.587 1.50 +M6A C31 C8 C7 110.741 3.00 +M6A C31 C8 H44 107.575 1.50 +M6A C7 C8 H44 106.875 2.02 +M6A C8 C31 H45 109.472 1.50 +M6A C8 C31 H46 109.472 1.50 +M6A C8 C31 H47 109.472 1.50 +M6A H45 C31 H46 109.348 1.81 +M6A H45 C31 H47 109.348 1.81 +M6A H46 C31 H47 109.348 1.81 +M6A C8 C7 C6 117.867 3.00 +M6A C8 C7 H48 108.306 1.50 +M6A C8 C7 H49 108.306 1.50 +M6A C6 C7 H48 108.254 1.50 +M6A C6 C7 H49 108.254 1.50 +M6A H48 C7 H49 107.693 2.03 +M6A O7 C6 C30 108.585 3.00 +M6A O7 C6 C7 107.503 3.00 +M6A O7 C6 C5 107.770 3.00 +M6A C30 C6 C7 111.197 2.43 +M6A C30 C6 C5 111.283 2.33 +M6A C7 C6 C5 111.057 2.01 +M6A C6 O7 H50 109.216 1.50 +M6A C6 C30 H51 109.476 1.50 +M6A C6 C30 H52 109.476 1.50 +M6A C6 C30 H53 109.476 1.50 +M6A H51 C30 H52 109.423 1.92 +M6A H51 C30 H53 109.423 1.92 +M6A H52 C30 H53 109.423 1.92 +M6A C6 C5 C4 110.837 3.00 +M6A C6 C5 O6 108.733 2.08 +M6A C6 C5 H54 107.933 1.50 +M6A C4 C5 O6 109.700 3.00 +M6A C4 C5 H54 108.099 1.50 +M6A O6 C5 H54 108.716 2.22 +M6A C5 O6 C20 114.638 1.50 +M6A O6 C20 C21 112.207 2.42 +M6A O6 C20 H55 109.178 1.50 +M6A O6 C20 H56 109.178 1.50 +M6A C21 C20 H55 109.724 1.50 +M6A C21 C20 H56 109.724 1.50 +M6A H55 C20 H56 108.267 1.56 +M6A C20 C21 C22 180.000 3.00 +M6A C21 C22 H57 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -459,52 +572,51 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -M6A sp2_sp3_7 C18 N5 C19 H1 0.000 10.0 6 -M6A sp2_sp2_7 O4 C14 N1 C15 0.000 5.0 2 -M6A sp2_sp2_3 O4 C14 O3 C3 180.000 5.0 2 -M6A sp3_sp3_199 C4 C3 O3 C14 180.000 10.0 3 -M6A sp3_sp3_169 C2 C3 C4 C5 180.000 10.0 3 -M6A sp3_sp3_190 C1 C2 C3 C4 180.000 10.0 3 -M6A sp3_sp3_178 H15 C29 C4 C5 180.000 10.0 3 -M6A sp3_sp3_124 C3 C4 C5 C6 180.000 10.0 3 -M6A sp3_sp3_214 C1 C2 C28 H19 180.000 10.0 3 -M6A sp2_sp3_1 O1 C1 C2 C3 0.000 10.0 6 -M6A sp2_sp2_1 O1 C1 O2 C13 180.000 5.0 2 -M6A sp2_sp2_11 O5 C18 N5 C19 0.000 5.0 2 -M6A sp3_sp3_166 C12 C13 O2 C1 180.000 10.0 3 -M6A sp3_sp3_157 C12 C13 C26 C27 180.000 10.0 3 -M6A sp3_sp3_142 O10 C12 C13 C26 60.000 10.0 3 -M6A sp3_sp3_202 C13 C26 C27 H25 180.000 10.0 3 -M6A sp3_sp3_137 C13 C12 O10 H28 60.000 10.0 3 -M6A sp3_sp3_151 O10 C12 C33 H29 60.000 10.0 3 -M6A sp3_sp3_115 O9 C11 C12 O10 180.000 10.0 3 -M6A sp3_sp3_110 C32 C10 C11 C12 180.000 10.0 3 -M6A sp3_sp3_2 C12 C11 O9 C23 -60.000 10.0 3 -M6A sp3_sp3_97 C9 C10 C32 H34 180.000 10.0 3 -M6A sp3_sp3_17 C32 C10 C9 C8 60.000 10.0 3 -M6A sp2_sp2_15 O5 C18 N4 C17 0.000 5.0 2 -M6A sp3_sp3_6 C25 C23 O9 C11 60.000 10.0 3 -M6A sp3_sp3_37 C25 C23 C24 H37 -60.000 10.0 3 -M6A sp3_sp3_28 C24 C23 C25 H40 -60.000 10.0 3 -M6A sp3_sp3_8 C25 C23 O8 C9 -60.000 10.0 3 -M6A sp3_sp3_11 C8 C9 O8 C23 180.000 10.0 3 -M6A sp3_sp3_43 C31 C8 C9 O8 180.000 10.0 3 -M6A sp3_sp3_62 H45 C31 C8 C7 -60.000 10.0 3 -M6A sp3_sp3_71 C6 C7 C8 C31 -60.000 10.0 3 -M6A sp3_sp3_79 O7 C6 C7 C8 180.000 10.0 3 -M6A sp3_sp3_40 C30 C6 O7 H50 180.000 10.0 3 -M6A sp3_sp3_52 H51 C30 C6 O7 180.000 10.0 3 -M6A sp3_sp3_88 C4 C5 C6 O7 180.000 10.0 3 -M6A sp3_sp3_133 C6 C5 O6 C20 180.000 10.0 3 -M6A sp3_sp3_187 C21 C20 O6 C5 180.000 10.0 3 -M6A sp3_sp3_211 C22 C21 C20 O6 180.000 10.0 3 -M6A other_tor_1 C20 C21 C22 H57 180.000 10.0 1 -M6A sp2_sp2_21 N2 C17 N4 C18 180.000 5.0 2 -M6A sp2_sp2_25 N2 C17 N3 H6 180.000 5.0 2 -M6A sp2_sp2_17 N4 C17 N2 C16 180.000 5.0 2 -M6A sp2_sp3_20 C17 N2 C16 C15 120.000 10.0 6 -M6A sp3_sp3_223 N1 C15 C16 N2 180.000 10.0 3 -M6A sp2_sp3_14 C14 N1 C15 C16 120.000 10.0 6 +M6A sp2_sp3_1 C18 N5 C19 H1 0.000 20.0 6 +M6A sp2_sp2_1 O4 C14 N1 C15 0.000 5.0 2 +M6A sp2_sp2_2 O4 C14 O3 C3 180.000 5.0 2 +M6A sp2_sp3_2 C4 C3 O3 C14 180.000 20.0 3 +M6A sp3_sp3_1 C2 C3 C4 C5 180.000 10.0 3 +M6A sp3_sp3_2 C1 C2 C3 C4 180.000 10.0 3 +M6A sp3_sp3_3 H15 C29 C4 C5 180.000 10.0 3 +M6A sp3_sp3_4 C3 C4 C5 C6 180.000 10.0 3 +M6A sp3_sp3_5 C1 C2 C28 H19 180.000 10.0 3 +M6A sp2_sp3_3 O1 C1 C2 C3 0.000 20.0 6 +M6A sp2_sp2_3 O1 C1 O2 C13 180.000 5.0 2 +M6A sp2_sp2_4 O5 C18 N5 C19 0.000 5.0 2 +M6A sp2_sp3_4 C12 C13 O2 C1 180.000 20.0 3 +M6A sp3_sp3_6 C12 C13 C26 C27 180.000 10.0 3 +M6A sp3_sp3_7 O10 C12 C13 C26 60.000 10.0 3 +M6A sp3_sp3_8 C13 C26 C27 H25 180.000 10.0 3 +M6A sp3_sp3_9 C13 C12 O10 H28 60.000 10.0 3 +M6A sp3_sp3_10 O10 C12 C33 H29 60.000 10.0 3 +M6A sp3_sp3_11 O9 C11 C12 O10 180.000 10.0 3 +M6A sp3_sp3_12 C32 C10 C11 C12 180.000 10.0 3 +M6A sp3_sp3_13 C12 C11 O9 C23 -60.000 10.0 3 +M6A sp3_sp3_14 C9 C10 C32 H34 180.000 10.0 3 +M6A sp3_sp3_15 C32 C10 C9 C8 60.000 10.0 3 +M6A sp2_sp2_5 O5 C18 N4 C17 0.000 5.0 2 +M6A sp3_sp3_16 C25 C23 O9 C11 60.000 10.0 3 +M6A sp3_sp3_17 C25 C23 C24 H37 -60.000 10.0 3 +M6A sp3_sp3_18 C24 C23 C25 H40 -60.000 10.0 3 +M6A sp3_sp3_19 C25 C23 O8 C9 -60.000 10.0 3 +M6A sp3_sp3_20 C8 C9 O8 C23 180.000 10.0 3 +M6A sp3_sp3_21 C31 C8 C9 O8 180.000 10.0 3 +M6A sp3_sp3_22 H45 C31 C8 C7 -60.000 10.0 3 +M6A sp3_sp3_23 C6 C7 C8 C31 -60.000 10.0 3 +M6A sp3_sp3_24 O7 C6 C7 C8 180.000 10.0 3 +M6A sp3_sp3_25 C30 C6 O7 H50 180.000 10.0 3 +M6A sp3_sp3_26 H51 C30 C6 O7 180.000 10.0 3 +M6A sp3_sp3_27 C4 C5 C6 O7 180.000 10.0 3 +M6A sp3_sp3_28 C6 C5 O6 C20 180.000 10.0 3 +M6A sp3_sp3_29 C21 C20 O6 C5 180.000 10.0 3 +M6A sp2_sp2_6 N2 C17 N4 C18 180.000 5.0 2 +M6A sp2_sp2_7 N2 C17 N3 H6 180.000 5.0 2 +M6A sp2_sp2_8 N4 C17 N2 C16 180.000 5.0 2 +M6A sp2_sp3_5 C17 N2 C16 C15 120.000 20.0 6 +M6A sp3_sp3_30 N1 C15 C16 N2 180.000 10.0 3 +M6A sp2_sp3_6 C14 N1 C15 C16 120.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -513,78 +625,95 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -M6A chir_1 C3 O3 C2 C4 positive -M6A chir_2 C4 C5 C3 C29 positive -M6A chir_3 C2 C1 C3 C28 negative -M6A chir_4 C13 O2 C12 C26 negative -M6A chir_5 C12 O10 C11 C13 negative -M6A chir_6 C11 O9 C12 C10 negative -M6A chir_7 C10 C11 C9 C32 positive -M6A chir_8 C23 O9 O8 C25 both -M6A chir_9 C9 O8 C10 C8 positive -M6A chir_10 C8 C9 C7 C31 negative -M6A chir_11 C6 O7 C5 C7 negative -M6A chir_12 C5 O6 C6 C4 negative +M6A chir_1 C3 O3 C2 C4 positive +M6A chir_2 C4 C5 C3 C29 positive +M6A chir_3 C2 C1 C3 C28 negative +M6A chir_4 C13 O2 C12 C26 negative +M6A chir_5 C12 O10 C11 C13 negative +M6A chir_6 C11 O9 C12 C10 negative +M6A chir_7 C10 C11 C9 C32 positive +M6A chir_8 C9 O8 C10 C8 positive +M6A chir_9 C8 C9 C7 C31 negative +M6A chir_10 C6 O7 C5 C7 negative +M6A chir_11 C5 O6 C6 C4 negative +M6A chir_12 C23 O9 O8 C25 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -M6A plan-1 C18 0.020 -M6A plan-1 C19 0.020 -M6A plan-1 H4 0.020 -M6A plan-1 N5 0.020 -M6A plan-2 C18 0.020 -M6A plan-2 N4 0.020 -M6A plan-2 N5 0.020 -M6A plan-2 O5 0.020 -M6A plan-3 C17 0.020 -M6A plan-3 C18 0.020 -M6A plan-3 H5 0.020 -M6A plan-3 N4 0.020 -M6A plan-4 C17 0.020 -M6A plan-4 N2 0.020 -M6A plan-4 N3 0.020 -M6A plan-4 N4 0.020 -M6A plan-5 C17 0.020 -M6A plan-5 H58 0.020 -M6A plan-5 H6 0.020 -M6A plan-5 N3 0.020 -M6A plan-6 C16 0.020 -M6A plan-6 C17 0.020 -M6A plan-6 H7 0.020 -M6A plan-6 N2 0.020 -M6A plan-7 C14 0.020 -M6A plan-7 C15 0.020 -M6A plan-7 H12 0.020 -M6A plan-7 N1 0.020 -M6A plan-8 C14 0.020 -M6A plan-8 N1 0.020 -M6A plan-8 O3 0.020 -M6A plan-8 O4 0.020 -M6A plan-9 C1 0.020 -M6A plan-9 C2 0.020 -M6A plan-9 O1 0.020 -M6A plan-9 O2 0.020 +M6A plan-1 C18 0.020 +M6A plan-1 C19 0.020 +M6A plan-1 H4 0.020 +M6A plan-1 N5 0.020 +M6A plan-2 C18 0.020 +M6A plan-2 N4 0.020 +M6A plan-2 N5 0.020 +M6A plan-2 O5 0.020 +M6A plan-3 C17 0.020 +M6A plan-3 C18 0.020 +M6A plan-3 H5 0.020 +M6A plan-3 N4 0.020 +M6A plan-4 C17 0.020 +M6A plan-4 N2 0.020 +M6A plan-4 N3 0.020 +M6A plan-4 N4 0.020 +M6A plan-5 C17 0.020 +M6A plan-5 H58 0.020 +M6A plan-5 H6 0.020 +M6A plan-5 N3 0.020 +M6A plan-6 C16 0.020 +M6A plan-6 C17 0.020 +M6A plan-6 H7 0.020 +M6A plan-6 N2 0.020 +M6A plan-7 C14 0.020 +M6A plan-7 C15 0.020 +M6A plan-7 H12 0.020 +M6A plan-7 N1 0.020 +M6A plan-8 C14 0.020 +M6A plan-8 N1 0.020 +M6A plan-8 O3 0.020 +M6A plan-8 O4 0.020 +M6A plan-9 C1 0.020 +M6A plan-9 C2 0.020 +M6A plan-9 O1 0.020 +M6A plan-9 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +M6A ring-1 C11 NO +M6A ring-1 C10 NO +M6A ring-1 O9 NO +M6A ring-1 C23 NO +M6A ring-1 O8 NO +M6A ring-1 C9 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -M6A SMILES ACDLabs 12.01 CNC(N\C(=N)NCCNC(OC2C(C)C(OC(CC)C(C)(O)C1C(C)C(OC(O1)(C)C)C(C)CC(C(C2C)OCC#C)(O)C)=O)=O)=O -M6A InChI InChI 1.03 InChI=1S/C33H57N5O10/c1-12-16-44-25-20(5)24(46-30(41)37-15-14-36-28(34)38-29(40)35-11)21(6)27(39)45-22(13-2)33(10,43)26-19(4)23(47-31(7,8)48-26)18(3)17-32(25,9)42/h1,18-26,42-43H,13-17H2,2-11H3,(H,37,41)(H4,34,35,36,38,40)/t18-,19+,20+,21-,22-,23+,24+,25-,26-,32-,33-/m1/s1 -M6A InChIKey InChI 1.03 SBGLRABPWTXSFY-LHLJHVOGSA-N -M6A SMILES_CANONICAL CACTVS 3.385 CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=N)NC(=O)NC)[C@H](C)[C@@H](OCC#C)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@]1(C)O -M6A SMILES CACTVS 3.385 CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCNC(=N)NC(=O)NC)[CH](C)[CH](OCC#C)[C](C)(O)C[CH](C)[CH]2OC(C)(C)O[CH]([CH]2C)[C]1(C)O -M6A SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[H]/N=C(\NCCNC(=O)O[C@H]1[C@@H]([C@H]([C@](C[C@H]([C@H]2[C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]1C)CC)(C)O)OC(O2)(C)C)C)C)(C)O)OCC#C)C)/NC(=O)NC" -M6A SMILES "OpenEye OEToolkits" 1.9.2 CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC(=O)NCCNC(=N)NC(=O)NC)C)OCC#C)(C)O)C)OC(O2)(C)C)C)(C)O +M6A SMILES ACDLabs 12.01 "CNC(N\C(=N)NCCNC(OC2C(C)C(OC(CC)C(C)(O)C1C(C)C(OC(O1)(C)C)C(C)CC(C(C2C)OCC#C)(O)C)=O)=O)=O" +M6A InChI InChI 1.03 +;InChI=1S/C33H57N5O10/c1-12-16-44-25-20(5)24(46-30(41)37-15-14-36-28(34)38-29(40)35-11)21(6)27(39)45-22(13-2)33(10,43)26-19(4)23(47-31(7,8)48-26)18(3)17-32(25,9)42/h1,18-26,42-43H,13-17H2,2-11H3,(H,37,41)(H4,34,35,36,38,40)/t18-,19+,20+,21-,22-,23+,24+,25-,26-,32-,33-/m1/s1 +; +M6A InChIKey InChI 1.03 SBGLRABPWTXSFY-LHLJHVOGSA-N +M6A SMILES_CANONICAL CACTVS 3.385 "CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=N)NC(=O)NC)[C@H](C)[C@@H](OCC#C)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@]1(C)O" +M6A SMILES CACTVS 3.385 "CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCNC(=N)NC(=O)NC)[CH](C)[CH](OCC#C)[C](C)(O)C[CH](C)[CH]2OC(C)(C)O[CH]([CH]2C)[C]1(C)O" +M6A SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[H]/N=C(\NCCNC(=O)O[C@H]1[C@@H]([C@H]([C@](C[C@H]([C@H]2[C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]1C)CC)(C)O)OC(O2)(C)C)C)C)(C)O)OCC#C)C)/NC(=O)NC" +M6A SMILES "OpenEye OEToolkits" 1.9.2 "CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC(=O)NCCNC(=N)NC(=O)NC)C)OCC#C)(C)O)C)OC(O2)(C)C)C)(C)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -M6A acedrg 243 "dictionary generator" -M6A acedrg_database 11 "data source" -M6A rdkit 2017.03.2 "Chemoinformatics tool" -M6A refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +M6A acedrg 326 "dictionary generator" +M6A acedrg_database 12 "data source" +M6A rdkit 2023.03.3 "Chemoinformatics tool" +M6A servalcat 0.4.120 'optimization tool' diff --git a/m/M6B.cif b/m/M6B.cif index 2206186f0..7816839b8 100644 --- a/m/M6B.cif +++ b/m/M6B.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,248 +7,364 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -M6B M6B "(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {3-[N'-(methylcarbamoyl)carbamimidamido]propyl}carbamate" NON-POLYMER 109 49 . -# +M6B M6B "(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {3-[N'-(methylcarbamoyl)carbamimidamido]propyl}carbamate" NON-POLYMER 109 49 . + data_comp_M6B -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -M6B C20 C CH3 0 -25.065 -6.053 -33.290 -M6B N5 N NH1 0 -24.687 -5.834 -31.914 -M6B C19 C C 0 -23.615 -5.081 -31.572 -M6B O5 O O 0 -22.876 -4.556 -32.416 -M6B N4 N NH1 0 -23.357 -4.871 -30.203 -M6B C18 C C 0 -22.393 -4.117 -29.580 -M6B N3 N NH2 1 -22.397 -4.055 -28.259 -M6B N2 N NH1 0 -21.461 -3.491 -30.307 -M6B C17 C CH2 0 -20.520 -2.492 -29.804 -M6B C16 C CH2 0 -19.837 -1.750 -30.942 -M6B C15 C CH2 0 -19.477 -0.318 -30.593 -M6B N1 N NH1 0 -20.638 0.565 -30.614 -M6B C14 C C 0 -21.148 1.066 -31.758 -M6B O4 O O 0 -20.711 0.829 -32.863 -M6B O3 O O2 0 -22.188 1.884 -31.475 -M6B C3 C CH1 0 -23.119 2.290 -32.538 -M6B C4 C CH1 0 -24.531 1.809 -32.131 -M6B C30 C CH3 0 -24.915 2.308 -30.723 -M6B C2 C CH1 0 -22.929 3.803 -32.765 -M6B C29 C CH3 0 -21.464 4.192 -33.000 -M6B C1 C C 0 -23.773 4.288 -33.949 -M6B O1 O O 0 -23.490 4.019 -35.091 -M6B O2 O O2 0 -24.841 5.010 -33.537 -M6B C13 C CH1 0 -25.704 5.694 -34.501 -M6B C27 C CH2 0 -25.555 7.185 -34.229 -M6B C28 C CH3 0 -24.171 7.719 -34.520 -M6B C12 C CT 0 -27.136 5.094 -34.397 -M6B O10 O OH1 0 -28.016 5.914 -35.194 -M6B C34 C CH3 0 -27.656 5.145 -32.964 -M6B C11 C CH1 0 -27.165 3.648 -34.946 -M6B C10 C CH1 0 -28.427 2.801 -34.720 -M6B C33 C CH3 0 -29.709 3.465 -35.225 -M6B O9 O O2 0 -26.903 3.719 -36.368 -M6B C24 C CT 0 -26.788 2.458 -37.045 -M6B C25 C CH3 0 -25.348 2.355 -37.524 -M6B C26 C CH3 0 -27.789 2.408 -38.193 -M6B O8 O O2 0 -27.012 1.364 -36.142 -M6B C9 C CH1 0 -28.211 1.408 -35.338 -M6B C8 C CH1 0 -28.127 0.209 -34.375 -M6B C32 C CH3 0 -29.525 -0.086 -33.824 -M6B C7 C CH2 0 -27.121 0.325 -33.209 -M6B C6 C CT 0 -25.686 -0.195 -33.422 -M6B O7 O OH1 0 -25.154 0.326 -34.653 -M6B C31 C CH3 0 -25.684 -1.715 -33.514 -M6B C5 C CH1 0 -24.715 0.283 -32.303 -M6B O6 O O2 0 -25.188 -0.345 -31.079 -M6B C21 C CH2 0 -24.184 -0.974 -30.296 -M6B C22 C CSP 0 -24.710 -1.436 -29.013 -M6B C23 C CSP 0 -25.141 -1.863 -28.011 -M6B H1 H H 0 -25.145 -5.205 -33.757 -M6B H2 H H 0 -25.919 -6.513 -33.335 -M6B H3 H H 0 -24.397 -6.594 -33.742 -M6B H4 H H 0 -25.180 -6.211 -31.271 -M6B H5 H H 0 -23.903 -5.300 -29.666 -M6B H6 H H 0 -23.035 -4.452 -27.802 -M6B H60 H H 0 -21.755 -3.636 -27.834 -M6B H7 H H 0 -21.385 -3.724 -31.142 -M6B H8 H H 0 -19.843 -2.935 -29.249 -M6B H9 H H 0 -21.003 -1.851 -29.238 -M6B H10 H H 0 -20.426 -1.746 -31.724 -M6B H11 H H 0 -19.022 -2.232 -31.189 -M6B H12 H H 0 -18.806 0.013 -31.228 -M6B H13 H H 0 -19.077 -0.295 -29.697 -M6B H14 H H 0 -21.012 0.773 -29.852 -M6B H15 H H 0 -22.878 1.840 -33.388 -M6B H16 H H 0 -25.156 2.246 -32.744 -M6B H17 H H 0 -24.807 3.272 -30.676 -M6B H18 H H 0 -24.348 1.888 -30.053 -M6B H19 H H 0 -25.846 2.086 -30.543 -M6B H20 H H 0 -23.246 4.263 -31.965 -M6B H21 H H 0 -20.977 4.152 -32.159 -M6B H22 H H 0 -21.418 5.097 -33.355 -M6B H23 H H 0 -21.062 3.575 -33.636 -M6B H24 H H 0 -25.381 5.528 -35.420 -M6B H25 H H 0 -25.767 7.356 -33.288 -M6B H26 H H 0 -26.203 7.674 -34.778 -M6B H27 H H 0 -24.195 8.691 -34.543 -M6B H28 H H 0 -23.866 7.383 -35.381 -M6B H29 H H 0 -23.557 7.427 -33.824 -M6B H30 H H 0 -27.773 5.904 -36.007 -M6B H31 H H 0 -27.419 5.992 -32.552 -M6B H32 H H 0 -27.263 4.418 -32.450 -M6B H33 H H 0 -28.623 5.053 -32.963 -M6B H34 H H 0 -26.416 3.173 -34.513 -M6B H35 H H 0 -28.537 2.681 -33.748 -M6B H36 H H 0 -29.991 4.155 -34.605 -M6B H37 H H 0 -30.422 2.809 -35.301 -M6B H38 H H 0 -29.559 3.868 -36.094 -M6B H39 H H 0 -25.072 3.205 -37.908 -M6B H40 H H 0 -25.282 1.658 -38.199 -M6B H41 H H 0 -24.770 2.136 -36.775 -M6B H42 H H 0 -28.577 2.924 -37.961 -M6B H43 H H 0 -28.043 1.485 -38.360 -M6B H44 H H 0 -27.383 2.782 -38.994 -M6B H45 H H 0 -28.983 1.226 -35.948 -M6B H46 H H 0 -27.854 -0.576 -34.913 -M6B H47 H H 0 -30.168 -0.117 -34.553 -M6B H48 H H 0 -29.781 0.613 -33.197 -M6B H49 H H 0 -29.519 -0.944 -33.365 -M6B H50 H H 0 -27.495 -0.159 -32.442 -M6B H51 H H 0 -27.068 1.260 -32.948 -M6B H52 H H 0 -25.394 1.126 -34.750 -M6B H53 H H 0 -26.257 -2.087 -32.822 -M6B H54 H H 0 -24.779 -2.048 -33.396 -M6B H55 H H 0 -26.015 -1.986 -34.387 -M6B H56 H H 0 -23.824 -0.096 -32.520 -M6B H57 H H 0 -23.451 -0.336 -30.138 -M6B H58 H H 0 -23.819 -1.741 -30.795 -M6B H59 H H 0 -25.511 -2.184 -27.196 +M6B C20 C1 C CH3 0 -23.812 -5.732 -34.538 +M6B N5 N1 N NH1 0 -23.625 -5.716 -33.100 +M6B C19 C2 C C 0 -22.787 -4.903 -32.406 +M6B O5 O1 O O 0 -22.066 -4.072 -32.944 +M6B N4 N2 N NH1 0 -22.737 -4.998 -31.005 +M6B C18 C3 C C 0 -22.023 -4.325 -30.019 +M6B N3 N3 N NH2 1 -22.253 -4.641 -28.750 +M6B N2 N4 N NH1 0 -21.129 -3.427 -30.445 +M6B C17 C4 C CH2 0 -20.417 -2.416 -29.643 +M6B C16 C5 C CH2 0 -19.862 -1.286 -30.503 +M6B C15 C6 C CH2 0 -19.775 0.090 -29.856 +M6B N1 N5 N NH1 0 -21.041 0.831 -29.912 +M6B C14 C7 C C 0 -21.481 1.487 -31.013 +M6B O4 O2 O O 0 -20.871 1.546 -32.069 +M6B O3 O3 O O 0 -22.743 2.026 -30.764 +M6B C3 C8 C CH1 0 -23.557 2.572 -31.876 +M6B C4 C9 C CH1 0 -24.847 1.714 -31.904 +M6B C30 C10 C CH3 0 -25.681 1.804 -30.594 +M6B C2 C11 C CH1 0 -23.665 4.120 -31.780 +M6B C29 C12 C CH3 0 -22.311 4.824 -31.535 +M6B C1 C13 C C 0 -24.292 4.724 -33.030 +M6B O1 O4 O O 0 -23.694 4.905 -34.064 +M6B O2 O5 O O 0 -25.600 5.023 -32.821 +M6B C13 C14 C CH1 0 -26.460 5.684 -33.811 +M6B C27 C15 C CH2 0 -26.602 7.116 -33.291 +M6B C28 C16 C CH3 0 -25.547 8.123 -33.717 +M6B C12 C17 C CT 0 -27.710 4.770 -34.043 +M6B O10 O6 O OH1 0 -28.700 5.554 -34.755 +M6B C34 C18 C CH3 0 -28.448 4.469 -32.715 +M6B C11 C19 C CH1 0 -27.388 3.483 -34.870 +M6B C10 C20 C CH1 0 -28.410 2.331 -35.116 +M6B C33 C21 C CH3 0 -29.742 2.746 -35.769 +M6B O9 O7 O O2 0 -26.939 3.964 -36.166 +M6B C24 C22 C CT 0 -26.267 3.022 -37.019 +M6B C25 C23 C CH3 0 -24.784 3.357 -36.982 +M6B C26 C24 C CH3 0 -26.860 3.174 -38.416 +M6B O8 O8 O O2 0 -26.424 1.687 -36.498 +M6B C9 C25 C CH1 0 -27.694 1.232 -35.960 +M6B C8 C26 C CH1 0 -27.399 -0.149 -35.318 +M6B C32 C27 C CH3 0 -28.690 -0.988 -35.253 +M6B C7 C28 C CH2 0 -26.651 -0.225 -33.954 +M6B C6 C29 C CT 0 -25.104 -0.201 -33.821 +M6B O7 O9 O OH1 0 -24.507 0.698 -34.796 +M6B C31 C30 C CH3 0 -24.473 -1.530 -34.292 +M6B C5 C31 C CH1 0 -24.592 0.192 -32.394 +M6B O6 O10 O O2 0 -25.121 -0.765 -31.463 +M6B C21 C32 C CH2 0 -24.205 -1.477 -30.624 +M6B C22 C33 C CSP 0 -24.921 -2.341 -29.677 +M6B C23 C34 C CSP 0 -25.495 -3.033 -28.917 +M6B H1 H1 H H 0 -23.266 -5.068 -34.985 +M6B H2 H2 H H 0 -24.743 -5.555 -34.746 +M6B H3 H3 H H 0 -23.580 -6.607 -34.886 +M6B H4 H4 H H 0 -24.096 -6.282 -32.644 +M6B H5 H5 H H 0 -23.266 -5.619 -30.693 +M6B H6 H6 H H 0 -22.886 -5.224 -28.545 +M6B H60 H60 H H 0 -21.764 -4.289 -28.106 +M6B H7 H7 H H 0 -20.902 -3.478 -31.285 +M6B H8 H8 H H 0 -21.034 -2.051 -28.974 +M6B H9 H9 H H 0 -19.681 -2.848 -29.164 +M6B H10 H10 H H 0 -18.965 -1.541 -30.804 +M6B H11 H11 H H 0 -20.409 -1.210 -31.311 +M6B H12 H12 H H 0 -19.082 0.612 -30.308 +M6B H13 H13 H H 0 -19.504 -0.005 -28.919 +M6B H14 H14 H H 0 -21.537 0.850 -29.194 +M6B H15 H15 H H 0 -23.077 2.388 -32.724 +M6B H16 H16 H H 0 -25.420 2.125 -32.597 +M6B H17 H17 H H 0 -25.873 2.733 -30.381 +M6B H18 H18 H H 0 -25.184 1.403 -29.862 +M6B H19 H19 H H 0 -26.522 1.329 -30.710 +M6B H20 H20 H H 0 -24.252 4.338 -31.005 +M6B H21 H21 H H 0 -21.932 4.526 -30.691 +M6B H22 H22 H H 0 -22.447 5.786 -31.503 +M6B H23 H23 H H 0 -21.695 4.611 -32.257 +M6B H24 H24 H H 0 -25.974 5.748 -34.675 +M6B H25 H25 H H 0 -27.468 7.469 -33.582 +M6B H26 H26 H H 0 -26.610 7.091 -32.311 +M6B H27 H27 H H 0 -25.746 8.991 -33.318 +M6B H28 H28 H H 0 -25.549 8.206 -34.690 +M6B H29 H29 H H 0 -24.668 7.823 -33.419 +M6B H30 H30 H H 0 -28.440 5.815 -35.515 +M6B H31 H31 H H 0 -29.305 4.042 -32.900 +M6B H32 H32 H H 0 -28.622 5.296 -32.228 +M6B H33 H33 H H 0 -27.906 3.876 -32.162 +M6B H34 H34 H H 0 -26.620 3.054 -34.411 +M6B H35 H35 H H 0 -28.624 1.948 -34.237 +M6B H36 H36 H H 0 -30.198 3.390 -35.202 +M6B H37 H37 H H 0 -30.320 1.972 -35.885 +M6B H38 H38 H H 0 -29.581 3.154 -36.637 +M6B H39 H39 H H 0 -24.291 2.727 -37.536 +M6B H40 H40 H H 0 -24.462 3.301 -36.069 +M6B H41 H41 H H 0 -24.642 4.261 -37.314 +M6B H42 H42 H H 0 -26.686 4.070 -38.752 +M6B H43 H43 H H 0 -27.820 3.032 -38.381 +M6B H44 H44 H H 0 -26.460 2.519 -39.014 +M6B H45 H45 H H 0 -28.269 1.049 -36.742 +M6B H46 H46 H H 0 -26.801 -0.622 -35.954 +M6B H47 H47 H H 0 -28.475 -1.907 -35.016 +M6B H48 H48 H H 0 -29.132 -0.990 -36.121 +M6B H49 H49 H H 0 -29.293 -0.616 -34.586 +M6B H50 H50 H H 0 -26.950 -1.041 -33.500 +M6B H51 H51 H H 0 -27.004 0.495 -33.395 +M6B H52 H52 H H 0 -24.846 1.457 -34.740 +M6B H53 H53 H H 0 -24.783 -2.261 -33.724 +M6B H54 H54 H H 0 -23.500 -1.471 -34.241 +M6B H55 H55 H H 0 -24.731 -1.708 -35.216 +M6B H56 H56 H H 0 -23.614 0.065 -32.411 +M6B H57 H57 H H 0 -23.652 -0.836 -30.124 +M6B H58 H58 H H 0 -23.611 -2.025 -31.181 +M6B H59 H59 H H 0 -25.961 -3.592 -28.302 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +M6B C20 C(NCH)(H)3 +M6B N5 N(CH3)(CNO)(H) +M6B C19 C(NCH)2(O) +M6B O5 O(CNN) +M6B N4 N(CNN)(CNO)(H) +M6B C18 C(NCH)2(NHH) +M6B N3 N(CNN)(H)2 +M6B N2 N(CCHH)(CNN)(H) +M6B C17 C(CCHH)(NCH)(H)2 +M6B C16 C(CHHN)2(H)2 +M6B C15 C(CCHH)(NCH)(H)2 +M6B N1 N(CCHH)(COO)(H) +M6B C14 C(NCH)(OC)(O) +M6B O4 O(CNO) +M6B O3 O(CCCH)(CNO) +M6B C3 C(CCCH)2(OC)(H) +M6B C4 C(CCHO)2(CH3)(H) +M6B C30 C(CCCH)(H)3 +M6B C2 C(CCHO)(CH3)(COO)(H) +M6B C29 C(CCCH)(H)3 +M6B C1 C(CCCH)(OC)(O) +M6B O1 O(CCO) +M6B O2 O(CCCH)(CCO) +M6B C13 C(CC[6]CO)(CCHH)(OC)(H) +M6B C27 C(CCHO)(CH3)(H)2 +M6B C28 C(CCHH)(H)3 +M6B C12 C(C[6]C[6]O[6]H)(CCHO)(CH3)(OH) +M6B O10 O(CC[6]CC)(H) +M6B C34 C(CC[6]CO)(H)3 +M6B C11 C[6](C[6]C[6]CH)(O[6]C[6])(CCCO)(H){1|H<1>,1|O<2>,3|C<4>} +M6B C10 C[6](C[6]O[6]CH)2(CH3)(H){1|C<4>} +M6B C33 C(C[6]C[6]2H)(H)3 +M6B O9 O[6](C[6]C[6]CH)(C[6]O[6]CC){1|H<1>,2|C<4>} +M6B C24 C[6](O[6]C[6])2(CH3)2{2|H<1>,3|C<4>} +M6B C25 C(C[6]O[6]2C)(H)3 +M6B C26 C(C[6]O[6]2C)(H)3 +M6B O8 O[6](C[6]C[6]CH)(C[6]O[6]CC){1|H<1>,2|C<4>} +M6B C9 C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H){1|H<1>,1|O<2>,3|C<4>} +M6B C8 C(C[6]C[6]O[6]H)(CCHH)(CH3)(H) +M6B C32 C(CC[6]CH)(H)3 +M6B C7 C(CC[6]CH)(CCCO)(H)2 +M6B C6 C(CCHH)(CCHO)(CH3)(OH) +M6B O7 O(CC3)(H) +M6B C31 C(CCCO)(H)3 +M6B C5 C(CCCH)(CCCO)(OC)(H) +M6B O6 O(CCCH)(CCHH) +M6B C21 C(CC)(OC)(H)2 +M6B C22 C(CHHO)(CH) +M6B C23 C(CC)(H) +M6B H1 H(CHHN) +M6B H2 H(CHHN) +M6B H3 H(CHHN) +M6B H4 H(NCC) +M6B H5 H(NCC) +M6B H6 H(NCH) +M6B H60 H(NCH) +M6B H7 H(NCC) +M6B H8 H(CCHN) +M6B H9 H(CCHN) +M6B H10 H(CCCH) +M6B H11 H(CCCH) +M6B H12 H(CCHN) +M6B H13 H(CCHN) +M6B H14 H(NCC) +M6B H15 H(CCCO) +M6B H16 H(CC3) +M6B H17 H(CCHH) +M6B H18 H(CCHH) +M6B H19 H(CCHH) +M6B H20 H(CC3) +M6B H21 H(CCHH) +M6B H22 H(CCHH) +M6B H23 H(CCHH) +M6B H24 H(CCCO) +M6B H25 H(CCCH) +M6B H26 H(CCCH) +M6B H27 H(CCHH) +M6B H28 H(CCHH) +M6B H29 H(CCHH) +M6B H30 H(OC) +M6B H31 H(CCHH) +M6B H32 H(CCHH) +M6B H33 H(CCHH) +M6B H34 H(C[6]C[6]O[6]C) +M6B H35 H(C[6]C[6]2C) +M6B H36 H(CC[6]HH) +M6B H37 H(CC[6]HH) +M6B H38 H(CC[6]HH) +M6B H39 H(CC[6]HH) +M6B H40 H(CC[6]HH) +M6B H41 H(CC[6]HH) +M6B H42 H(CC[6]HH) +M6B H43 H(CC[6]HH) +M6B H44 H(CC[6]HH) +M6B H45 H(C[6]C[6]O[6]C) +M6B H46 H(CC[6]CC) +M6B H47 H(CCHH) +M6B H48 H(CCHH) +M6B H49 H(CCHH) +M6B H50 H(CCCH) +M6B H51 H(CCCH) +M6B H52 H(OC) +M6B H53 H(CCHH) +M6B H54 H(CCHH) +M6B H55 H(CCHH) +M6B H56 H(CCCO) +M6B H57 H(CCHO) +M6B H58 H(CCHO) +M6B H59 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -M6B C24 C26 SINGLE n 1.520 0.0136 1.520 0.0136 -M6B C24 C25 SINGLE n 1.520 0.0136 1.520 0.0136 -M6B C24 O8 SINGLE n 1.429 0.0100 1.429 0.0100 -M6B O9 C24 SINGLE n 1.429 0.0100 1.429 0.0100 -M6B O8 C9 SINGLE n 1.438 0.0100 1.438 0.0100 -M6B C11 O9 SINGLE n 1.437 0.0151 1.437 0.0151 -M6B C9 C8 SINGLE n 1.531 0.0100 1.531 0.0100 -M6B C10 C9 SINGLE n 1.530 0.0100 1.530 0.0100 -M6B C6 O7 SINGLE n 1.437 0.0141 1.437 0.0141 -M6B C27 C28 SINGLE n 1.511 0.0200 1.511 0.0200 -M6B C1 O1 DOUBLE n 1.203 0.0150 1.203 0.0150 -M6B C11 C10 SINGLE n 1.530 0.0100 1.530 0.0100 -M6B C12 C11 SINGLE n 1.537 0.0100 1.537 0.0100 -M6B C6 C31 SINGLE n 1.520 0.0101 1.520 0.0101 -M6B C8 C32 SINGLE n 1.528 0.0100 1.528 0.0100 -M6B C8 C7 SINGLE n 1.535 0.0100 1.535 0.0100 -M6B C12 O10 SINGLE n 1.441 0.0113 1.441 0.0113 -M6B C10 C33 SINGLE n 1.526 0.0100 1.526 0.0100 -M6B C13 C27 SINGLE n 1.519 0.0116 1.519 0.0116 -M6B C13 C12 SINGLE n 1.548 0.0100 1.548 0.0100 -M6B O2 C13 SINGLE n 1.454 0.0123 1.454 0.0123 -M6B C7 C6 SINGLE n 1.533 0.0100 1.533 0.0100 -M6B C6 C5 SINGLE n 1.547 0.0100 1.547 0.0100 -M6B C12 C34 SINGLE n 1.522 0.0100 1.522 0.0100 -M6B C1 O2 SINGLE n 1.343 0.0132 1.343 0.0132 -M6B C2 C1 SINGLE n 1.521 0.0200 1.521 0.0200 -M6B C14 O4 DOUBLE n 1.210 0.0102 1.210 0.0102 -M6B C4 C5 SINGLE n 1.533 0.0100 1.533 0.0100 -M6B C5 O6 SINGLE n 1.439 0.0183 1.439 0.0183 -M6B C2 C29 SINGLE n 1.531 0.0104 1.531 0.0104 -M6B C3 C2 SINGLE n 1.536 0.0100 1.536 0.0100 -M6B C3 C4 SINGLE n 1.537 0.0114 1.537 0.0114 -M6B O3 C3 SINGLE n 1.459 0.0134 1.459 0.0134 -M6B C4 C30 SINGLE n 1.534 0.0118 1.534 0.0118 -M6B C14 O3 SINGLE n 1.347 0.0100 1.347 0.0100 -M6B N1 C14 SINGLE n 1.340 0.0141 1.340 0.0141 -M6B O6 C21 SINGLE n 1.418 0.0110 1.418 0.0110 -M6B C22 C23 TRIPLE n 1.171 0.0134 1.171 0.0134 -M6B C21 C22 SINGLE n 1.462 0.0100 1.462 0.0100 -M6B C16 C15 SINGLE n 1.517 0.0117 1.517 0.0117 -M6B C15 N1 SINGLE n 1.455 0.0131 1.455 0.0131 -M6B C17 C16 SINGLE n 1.517 0.0117 1.517 0.0117 -M6B C20 N5 SINGLE n 1.443 0.0100 1.443 0.0100 -M6B C19 O5 DOUBLE n 1.235 0.0158 1.235 0.0158 -M6B N5 C19 SINGLE n 1.345 0.0158 1.345 0.0158 -M6B C19 N4 SINGLE n 1.399 0.0142 1.399 0.0142 -M6B N2 C17 SINGLE n 1.456 0.0136 1.456 0.0136 -M6B C18 N2 SINGLE n 1.331 0.0100 1.331 0.0100 -M6B N4 C18 SINGLE n 1.361 0.0133 1.361 0.0133 -M6B C18 N3 DOUBLE n 1.318 0.0103 1.318 0.0103 -M6B C20 H1 SINGLE n 1.089 0.0100 0.971 0.0198 -M6B C20 H2 SINGLE n 1.089 0.0100 0.971 0.0198 -M6B C20 H3 SINGLE n 1.089 0.0100 0.971 0.0198 -M6B N5 H4 SINGLE n 1.016 0.0100 0.894 0.0200 -M6B N4 H5 SINGLE n 1.016 0.0100 0.878 0.0200 -M6B N3 H6 SINGLE n 1.016 0.0100 0.879 0.0200 -M6B N3 H60 SINGLE n 1.016 0.0100 0.879 0.0200 -M6B N2 H7 SINGLE n 1.016 0.0100 0.872 0.0200 -M6B C17 H8 SINGLE n 1.089 0.0100 0.981 0.0152 -M6B C17 H9 SINGLE n 1.089 0.0100 0.981 0.0152 -M6B C16 H10 SINGLE n 1.089 0.0100 0.979 0.0161 -M6B C16 H11 SINGLE n 1.089 0.0100 0.979 0.0161 -M6B C15 H12 SINGLE n 1.089 0.0100 0.981 0.0152 -M6B C15 H13 SINGLE n 1.089 0.0100 0.981 0.0152 -M6B N1 H14 SINGLE n 1.016 0.0100 0.872 0.0200 -M6B C3 H15 SINGLE n 1.089 0.0100 0.991 0.0106 -M6B C4 H16 SINGLE n 1.089 0.0100 0.988 0.0186 -M6B C30 H17 SINGLE n 1.089 0.0100 0.973 0.0146 -M6B C30 H18 SINGLE n 1.089 0.0100 0.973 0.0146 -M6B C30 H19 SINGLE n 1.089 0.0100 0.973 0.0146 -M6B C2 H20 SINGLE n 1.089 0.0100 0.979 0.0200 -M6B C29 H21 SINGLE n 1.089 0.0100 0.973 0.0141 -M6B C29 H22 SINGLE n 1.089 0.0100 0.973 0.0141 -M6B C29 H23 SINGLE n 1.089 0.0100 0.973 0.0141 -M6B C13 H24 SINGLE n 1.089 0.0100 0.990 0.0148 -M6B C27 H25 SINGLE n 1.089 0.0100 0.981 0.0160 -M6B C27 H26 SINGLE n 1.089 0.0100 0.981 0.0160 -M6B C28 H27 SINGLE n 1.089 0.0100 0.973 0.0157 -M6B C28 H28 SINGLE n 1.089 0.0100 0.973 0.0157 -M6B C28 H29 SINGLE n 1.089 0.0100 0.973 0.0157 -M6B O10 H30 SINGLE n 0.970 0.0120 0.848 0.0200 -M6B C34 H31 SINGLE n 1.089 0.0100 0.973 0.0146 -M6B C34 H32 SINGLE n 1.089 0.0100 0.973 0.0146 -M6B C34 H33 SINGLE n 1.089 0.0100 0.973 0.0146 -M6B C11 H34 SINGLE n 1.089 0.0100 0.989 0.0172 -M6B C10 H35 SINGLE n 1.089 0.0100 0.988 0.0159 -M6B C33 H36 SINGLE n 1.089 0.0100 0.971 0.0171 -M6B C33 H37 SINGLE n 1.089 0.0100 0.971 0.0171 -M6B C33 H38 SINGLE n 1.089 0.0100 0.971 0.0171 -M6B C25 H39 SINGLE n 1.089 0.0100 0.972 0.0169 -M6B C25 H40 SINGLE n 1.089 0.0100 0.972 0.0169 -M6B C25 H41 SINGLE n 1.089 0.0100 0.972 0.0169 -M6B C26 H42 SINGLE n 1.089 0.0100 0.972 0.0169 -M6B C26 H43 SINGLE n 1.089 0.0100 0.972 0.0169 -M6B C26 H44 SINGLE n 1.089 0.0100 0.972 0.0169 -M6B C9 H45 SINGLE n 1.089 0.0100 1.000 0.0100 -M6B C8 H46 SINGLE n 1.089 0.0100 0.991 0.0104 -M6B C32 H47 SINGLE n 1.089 0.0100 0.973 0.0146 -M6B C32 H48 SINGLE n 1.089 0.0100 0.973 0.0146 -M6B C32 H49 SINGLE n 1.089 0.0100 0.973 0.0146 -M6B C7 H50 SINGLE n 1.089 0.0100 0.981 0.0160 -M6B C7 H51 SINGLE n 1.089 0.0100 0.981 0.0160 -M6B O7 H52 SINGLE n 0.970 0.0120 0.848 0.0200 -M6B C31 H53 SINGLE n 1.089 0.0100 0.972 0.0148 -M6B C31 H54 SINGLE n 1.089 0.0100 0.972 0.0148 -M6B C31 H55 SINGLE n 1.089 0.0100 0.972 0.0148 -M6B C5 H56 SINGLE n 1.089 0.0100 0.992 0.0184 -M6B C21 H57 SINGLE n 1.089 0.0100 0.985 0.0100 -M6B C21 H58 SINGLE n 1.089 0.0100 0.985 0.0100 -M6B C23 H59 SINGLE n 1.048 0.0100 0.950 0.0200 +M6B C24 C26 SINGLE n 1.516 0.0100 1.516 0.0100 +M6B C24 C25 SINGLE n 1.516 0.0100 1.516 0.0100 +M6B C24 O8 SINGLE n 1.429 0.0100 1.429 0.0100 +M6B O9 C24 SINGLE n 1.429 0.0100 1.429 0.0100 +M6B O8 C9 SINGLE n 1.439 0.0100 1.439 0.0100 +M6B C11 O9 SINGLE n 1.435 0.0119 1.435 0.0119 +M6B C9 C8 SINGLE n 1.531 0.0100 1.531 0.0100 +M6B C10 C9 SINGLE n 1.532 0.0105 1.532 0.0105 +M6B C6 O7 SINGLE n 1.441 0.0145 1.441 0.0145 +M6B C27 C28 SINGLE n 1.511 0.0200 1.511 0.0200 +M6B C1 O1 DOUBLE n 1.204 0.0100 1.204 0.0100 +M6B C11 C10 SINGLE n 1.532 0.0116 1.532 0.0116 +M6B C12 C11 SINGLE n 1.540 0.0100 1.540 0.0100 +M6B C6 C31 SINGLE n 1.520 0.0156 1.520 0.0156 +M6B C8 C32 SINGLE n 1.529 0.0100 1.529 0.0100 +M6B C8 C7 SINGLE n 1.526 0.0130 1.526 0.0130 +M6B C12 O10 SINGLE n 1.436 0.0159 1.436 0.0159 +M6B C10 C33 SINGLE n 1.532 0.0100 1.532 0.0100 +M6B C13 C27 SINGLE n 1.521 0.0100 1.521 0.0100 +M6B C13 C12 SINGLE n 1.545 0.0100 1.545 0.0100 +M6B O2 C13 SINGLE n 1.455 0.0121 1.455 0.0121 +M6B C7 C6 SINGLE n 1.535 0.0100 1.535 0.0100 +M6B C6 C5 SINGLE n 1.543 0.0100 1.543 0.0100 +M6B C12 C34 SINGLE n 1.520 0.0156 1.520 0.0156 +M6B C1 O2 SINGLE n 1.345 0.0130 1.345 0.0130 +M6B C2 C1 SINGLE n 1.517 0.0100 1.517 0.0100 +M6B C14 O4 DOUBLE n 1.217 0.0100 1.217 0.0100 +M6B C4 C5 SINGLE n 1.539 0.0190 1.539 0.0190 +M6B C5 O6 SINGLE n 1.423 0.0100 1.423 0.0100 +M6B C2 C29 SINGLE n 1.523 0.0200 1.523 0.0200 +M6B C3 C2 SINGLE n 1.534 0.0120 1.534 0.0120 +M6B C3 C4 SINGLE n 1.532 0.0100 1.532 0.0100 +M6B O3 C3 SINGLE n 1.463 0.0131 1.463 0.0131 +M6B C4 C30 SINGLE n 1.526 0.0167 1.526 0.0167 +M6B C14 O3 SINGLE n 1.360 0.0192 1.360 0.0192 +M6B N1 C14 SINGLE n 1.346 0.0125 1.346 0.0125 +M6B O6 C21 SINGLE n 1.421 0.0111 1.421 0.0111 +M6B C22 C23 TRIPLE n 1.177 0.0139 1.177 0.0139 +M6B C21 C22 SINGLE n 1.468 0.0100 1.468 0.0100 +M6B C16 C15 SINGLE n 1.517 0.0120 1.517 0.0120 +M6B C15 N1 SINGLE n 1.464 0.0100 1.464 0.0100 +M6B C17 C16 SINGLE n 1.517 0.0120 1.517 0.0120 +M6B C20 N5 SINGLE n 1.446 0.0100 1.446 0.0100 +M6B C19 O5 DOUBLE n 1.219 0.0160 1.219 0.0160 +M6B N5 C19 SINGLE n 1.345 0.0130 1.345 0.0130 +M6B C19 N4 SINGLE n 1.393 0.0135 1.393 0.0135 +M6B N2 C17 SINGLE n 1.467 0.0100 1.467 0.0100 +M6B C18 N2 SINGLE n 1.326 0.0100 1.326 0.0100 +M6B N4 C18 SINGLE n 1.380 0.0100 1.380 0.0100 +M6B C18 N3 DOUBLE n 1.321 0.0100 1.321 0.0100 +M6B C20 H1 SINGLE n 1.092 0.0100 0.970 0.0200 +M6B C20 H2 SINGLE n 1.092 0.0100 0.970 0.0200 +M6B C20 H3 SINGLE n 1.092 0.0100 0.970 0.0200 +M6B N5 H4 SINGLE n 1.013 0.0120 0.866 0.0200 +M6B N4 H5 SINGLE n 1.013 0.0120 0.873 0.0182 +M6B N3 H6 SINGLE n 1.013 0.0120 0.884 0.0200 +M6B N3 H60 SINGLE n 1.013 0.0120 0.884 0.0200 +M6B N2 H7 SINGLE n 1.013 0.0120 0.871 0.0200 +M6B C17 H8 SINGLE n 1.092 0.0100 0.979 0.0175 +M6B C17 H9 SINGLE n 1.092 0.0100 0.979 0.0175 +M6B C16 H10 SINGLE n 1.092 0.0100 0.979 0.0176 +M6B C16 H11 SINGLE n 1.092 0.0100 0.979 0.0176 +M6B C15 H12 SINGLE n 1.092 0.0100 0.979 0.0175 +M6B C15 H13 SINGLE n 1.092 0.0100 0.979 0.0175 +M6B N1 H14 SINGLE n 1.013 0.0120 0.871 0.0200 +M6B C3 H15 SINGLE n 1.092 0.0100 0.991 0.0101 +M6B C4 H16 SINGLE n 1.092 0.0100 0.992 0.0178 +M6B C30 H17 SINGLE n 1.092 0.0100 0.972 0.0156 +M6B C30 H18 SINGLE n 1.092 0.0100 0.972 0.0156 +M6B C30 H19 SINGLE n 1.092 0.0100 0.972 0.0156 +M6B C2 H20 SINGLE n 1.092 0.0100 0.997 0.0100 +M6B C29 H21 SINGLE n 1.092 0.0100 0.972 0.0148 +M6B C29 H22 SINGLE n 1.092 0.0100 0.972 0.0148 +M6B C29 H23 SINGLE n 1.092 0.0100 0.972 0.0148 +M6B C13 H24 SINGLE n 1.092 0.0100 0.993 0.0200 +M6B C27 H25 SINGLE n 1.092 0.0100 0.980 0.0118 +M6B C27 H26 SINGLE n 1.092 0.0100 0.980 0.0118 +M6B C28 H27 SINGLE n 1.092 0.0100 0.976 0.0140 +M6B C28 H28 SINGLE n 1.092 0.0100 0.976 0.0140 +M6B C28 H29 SINGLE n 1.092 0.0100 0.976 0.0140 +M6B O10 H30 SINGLE n 0.972 0.0180 0.838 0.0200 +M6B C34 H31 SINGLE n 1.092 0.0100 0.975 0.0146 +M6B C34 H32 SINGLE n 1.092 0.0100 0.975 0.0146 +M6B C34 H33 SINGLE n 1.092 0.0100 0.975 0.0146 +M6B C11 H34 SINGLE n 1.092 0.0100 0.989 0.0174 +M6B C10 H35 SINGLE n 1.092 0.0100 0.983 0.0117 +M6B C33 H36 SINGLE n 1.092 0.0100 0.972 0.0143 +M6B C33 H37 SINGLE n 1.092 0.0100 0.972 0.0143 +M6B C33 H38 SINGLE n 1.092 0.0100 0.972 0.0143 +M6B C25 H39 SINGLE n 1.092 0.0100 0.972 0.0162 +M6B C25 H40 SINGLE n 1.092 0.0100 0.972 0.0162 +M6B C25 H41 SINGLE n 1.092 0.0100 0.972 0.0162 +M6B C26 H42 SINGLE n 1.092 0.0100 0.972 0.0162 +M6B C26 H43 SINGLE n 1.092 0.0100 0.972 0.0162 +M6B C26 H44 SINGLE n 1.092 0.0100 0.972 0.0162 +M6B C9 H45 SINGLE n 1.092 0.0100 0.987 0.0111 +M6B C8 H46 SINGLE n 1.092 0.0100 0.994 0.0151 +M6B C32 H47 SINGLE n 1.092 0.0100 0.972 0.0156 +M6B C32 H48 SINGLE n 1.092 0.0100 0.972 0.0156 +M6B C32 H49 SINGLE n 1.092 0.0100 0.972 0.0156 +M6B C7 H50 SINGLE n 1.092 0.0100 0.979 0.0102 +M6B C7 H51 SINGLE n 1.092 0.0100 0.979 0.0102 +M6B O7 H52 SINGLE n 0.972 0.0180 0.838 0.0200 +M6B C31 H53 SINGLE n 1.092 0.0100 0.975 0.0146 +M6B C31 H54 SINGLE n 1.092 0.0100 0.975 0.0146 +M6B C31 H55 SINGLE n 1.092 0.0100 0.975 0.0146 +M6B C5 H56 SINGLE n 1.092 0.0100 0.985 0.0100 +M6B C21 H57 SINGLE n 1.092 0.0100 0.980 0.0185 +M6B C21 H58 SINGLE n 1.092 0.0100 0.980 0.0185 +M6B C23 H59 SINGLE n 1.044 0.0220 0.953 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -257,210 +372,211 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -M6B N5 C20 H1 110.997 1.85 -M6B N5 C20 H2 110.997 1.85 -M6B N5 C20 H3 110.997 1.85 -M6B H1 C20 H2 109.279 1.79 -M6B H1 C20 H3 109.279 1.79 -M6B H2 C20 H3 109.279 1.79 -M6B C20 N5 C19 121.744 2.00 -M6B C20 N5 H4 118.977 1.50 -M6B C19 N5 H4 119.279 2.29 -M6B O5 C19 N5 122.453 1.50 -M6B O5 C19 N4 119.777 1.77 -M6B N5 C19 N4 117.770 1.50 -M6B C19 N4 C18 127.642 3.00 -M6B C19 N4 H5 115.946 2.37 -M6B C18 N4 H5 116.412 1.80 -M6B N2 C18 N4 118.530 3.00 -M6B N2 C18 N3 121.095 1.50 -M6B N4 C18 N3 120.375 2.74 -M6B C18 N3 H6 119.689 1.50 -M6B C18 N3 H60 119.689 1.50 -M6B H6 N3 H60 120.621 2.09 -M6B C17 N2 C18 124.700 1.50 -M6B C17 N2 H7 117.853 1.50 -M6B C18 N2 H7 117.447 2.01 -M6B C16 C17 N2 110.271 1.50 -M6B C16 C17 H8 109.350 1.50 -M6B C16 C17 H9 109.350 1.50 -M6B N2 C17 H8 109.183 1.50 -M6B N2 C17 H9 109.183 1.50 -M6B H8 C17 H9 107.877 1.50 -M6B C15 C16 C17 113.258 1.75 -M6B C15 C16 H10 108.958 1.50 -M6B C15 C16 H11 108.958 1.50 -M6B C17 C16 H10 108.958 1.50 -M6B C17 C16 H11 108.958 1.50 -M6B H10 C16 H11 107.594 1.73 -M6B C16 C15 N1 112.309 1.89 -M6B C16 C15 H12 109.350 1.50 -M6B C16 C15 H13 109.350 1.50 -M6B N1 C15 H12 109.015 1.50 -M6B N1 C15 H13 109.015 1.50 -M6B H12 C15 H13 107.877 1.50 -M6B C14 N1 C15 121.872 1.50 -M6B C14 N1 H14 119.301 1.50 -M6B C15 N1 H14 118.828 1.50 -M6B O4 C14 O3 125.284 1.50 -M6B O4 C14 N1 124.620 1.50 -M6B O3 C14 N1 110.098 1.50 -M6B C3 O3 C14 116.876 1.50 -M6B C2 C3 C4 116.131 2.20 -M6B C2 C3 O3 106.864 2.42 -M6B C2 C3 H15 107.902 1.50 -M6B C4 C3 O3 107.304 1.57 -M6B C4 C3 H15 108.887 1.50 -M6B O3 C3 H15 109.221 1.50 -M6B C5 C4 C3 112.308 2.04 -M6B C5 C4 C30 111.475 1.50 -M6B C5 C4 H16 107.173 1.50 -M6B C3 C4 C30 110.589 1.50 -M6B C3 C4 H16 107.580 1.50 -M6B C30 C4 H16 107.070 1.50 -M6B C4 C30 H17 109.455 1.50 -M6B C4 C30 H18 109.455 1.50 -M6B C4 C30 H19 109.455 1.50 -M6B H17 C30 H18 109.411 1.50 -M6B H17 C30 H19 109.411 1.50 -M6B H18 C30 H19 109.411 1.50 -M6B C1 C2 C29 110.113 2.62 -M6B C1 C2 C3 110.587 2.32 -M6B C1 C2 H20 107.456 2.04 -M6B C29 C2 C3 112.124 1.77 -M6B C29 C2 H20 109.059 1.50 -M6B C3 C2 H20 107.398 1.50 -M6B C2 C29 H21 109.532 1.50 -M6B C2 C29 H22 109.532 1.50 -M6B C2 C29 H23 109.532 1.50 -M6B H21 C29 H22 109.411 1.50 -M6B H21 C29 H23 109.411 1.50 -M6B H22 C29 H23 109.411 1.50 -M6B O1 C1 O2 124.099 2.59 -M6B O1 C1 C2 123.936 2.15 -M6B O2 C1 C2 111.965 1.81 -M6B C13 O2 C1 117.944 1.50 -M6B C27 C13 C12 115.251 1.66 -M6B C27 C13 O2 107.570 1.96 -M6B C27 C13 H24 108.603 1.50 -M6B C12 C13 O2 108.239 1.94 -M6B C12 C13 H24 107.911 1.50 -M6B O2 C13 H24 109.221 1.50 -M6B C28 C27 C13 113.852 1.50 -M6B C28 C27 H25 108.955 1.50 -M6B C28 C27 H26 108.955 1.50 -M6B C13 C27 H25 108.468 1.50 -M6B C13 C27 H26 108.468 1.50 -M6B H25 C27 H26 107.797 1.50 -M6B C27 C28 H27 109.517 1.50 -M6B C27 C28 H28 109.517 1.50 -M6B C27 C28 H29 109.517 1.50 -M6B H27 C28 H28 109.380 1.50 -M6B H27 C28 H29 109.380 1.50 -M6B H28 C28 H29 109.380 1.50 -M6B C11 C12 O10 108.026 1.61 -M6B C11 C12 C13 113.198 2.74 -M6B C11 C12 C34 111.120 1.50 -M6B O10 C12 C13 107.749 2.75 -M6B O10 C12 C34 107.541 2.05 -M6B C13 C12 C34 111.214 1.72 -M6B C12 O10 H30 109.626 3.00 -M6B C12 C34 H31 109.614 1.50 -M6B C12 C34 H32 109.614 1.50 -M6B C12 C34 H33 109.614 1.50 -M6B H31 C34 H32 109.387 1.50 -M6B H31 C34 H33 109.387 1.50 -M6B H32 C34 H33 109.387 1.50 -M6B O9 C11 C10 110.400 1.50 -M6B O9 C11 C12 106.906 1.50 -M6B O9 C11 H34 108.995 1.50 -M6B C10 C11 C12 111.163 2.25 -M6B C10 C11 H34 108.255 1.50 -M6B C12 C11 H34 108.115 1.50 -M6B C9 C10 C11 111.124 1.57 -M6B C9 C10 C33 112.224 1.57 -M6B C9 C10 H35 107.888 1.50 -M6B C11 C10 C33 112.224 1.57 -M6B C11 C10 H35 107.888 1.50 -M6B C33 C10 H35 107.856 1.50 -M6B C10 C33 H36 110.552 1.95 -M6B C10 C33 H37 110.552 1.95 -M6B C10 C33 H38 110.552 1.95 -M6B H36 C33 H37 109.342 1.50 -M6B H36 C33 H38 109.342 1.50 -M6B H37 C33 H38 109.342 1.50 -M6B C24 O9 C11 114.100 1.50 -M6B C26 C24 C25 113.181 1.50 -M6B C26 C24 O8 108.688 3.00 -M6B C26 C24 O9 108.688 3.00 -M6B C25 C24 O8 108.688 3.00 -M6B C25 C24 O9 108.688 3.00 -M6B O8 C24 O9 109.620 1.50 -M6B C24 C25 H39 109.412 1.50 -M6B C24 C25 H40 109.412 1.50 -M6B C24 C25 H41 109.412 1.50 -M6B H39 C25 H40 109.505 1.50 -M6B H39 C25 H41 109.505 1.50 -M6B H40 C25 H41 109.505 1.50 -M6B C24 C26 H42 109.412 1.50 -M6B C24 C26 H43 109.412 1.50 -M6B C24 C26 H44 109.412 1.50 -M6B H42 C26 H43 109.505 1.50 -M6B H42 C26 H44 109.505 1.50 -M6B H43 C26 H44 109.505 1.50 -M6B C24 O8 C9 114.100 1.50 -M6B O8 C9 C8 108.001 2.29 -M6B O8 C9 C10 110.400 1.50 -M6B O8 C9 H45 108.995 1.50 -M6B C8 C9 C10 116.428 1.50 -M6B C8 C9 H45 107.839 1.50 -M6B C10 C9 H45 108.255 1.50 -M6B C9 C8 C32 109.364 1.50 -M6B C9 C8 C7 111.617 2.15 -M6B C9 C8 H46 107.587 1.50 -M6B C32 C8 C7 110.825 1.87 -M6B C32 C8 H46 107.831 1.50 -M6B C7 C8 H46 106.844 1.50 -M6B C8 C32 H47 109.476 1.50 -M6B C8 C32 H48 109.476 1.50 -M6B C8 C32 H49 109.476 1.50 -M6B H47 C32 H48 109.356 1.50 -M6B H47 C32 H49 109.356 1.50 -M6B H48 C32 H49 109.356 1.50 -M6B C8 C7 C6 111.094 2.85 -M6B C8 C7 H50 108.303 1.50 -M6B C8 C7 H51 108.303 1.50 -M6B C6 C7 H50 108.201 1.50 -M6B C6 C7 H51 108.201 1.50 -M6B H50 C7 H51 107.715 1.50 -M6B O7 C6 C31 109.714 1.50 -M6B O7 C6 C7 107.760 2.12 -M6B O7 C6 C5 107.804 2.98 -M6B C31 C6 C7 111.119 1.58 -M6B C31 C6 C5 111.297 1.84 -M6B C7 C6 C5 111.264 1.50 -M6B C6 O7 H52 109.053 1.50 -M6B C6 C31 H53 109.470 1.50 -M6B C6 C31 H54 109.470 1.50 -M6B C6 C31 H55 109.470 1.50 -M6B H53 C31 H54 109.441 1.50 -M6B H53 C31 H55 109.441 1.50 -M6B H54 C31 H55 109.441 1.50 -M6B C6 C5 C4 111.094 2.85 -M6B C6 C5 O6 109.482 3.00 -M6B C6 C5 H56 107.955 1.50 -M6B C4 C5 O6 109.862 2.13 -M6B C4 C5 H56 108.131 1.50 -M6B O6 C5 H56 108.915 1.50 -M6B C5 O6 C21 114.178 1.50 -M6B O6 C21 C22 111.929 1.50 -M6B O6 C21 H57 109.361 1.50 -M6B O6 C21 H58 109.361 1.50 -M6B C22 C21 H57 109.570 1.50 -M6B C22 C21 H58 109.570 1.50 -M6B H57 C21 H58 108.277 1.50 -M6B C23 C22 C21 177.445 1.50 -M6B C22 C23 H59 179.396 1.50 +M6B N5 C20 H1 110.442 3.00 +M6B N5 C20 H2 110.442 3.00 +M6B N5 C20 H3 110.442 3.00 +M6B H1 C20 H2 109.325 3.00 +M6B H1 C20 H3 109.325 3.00 +M6B H2 C20 H3 109.325 3.00 +M6B C20 N5 C19 121.500 3.00 +M6B C20 N5 H4 119.006 2.04 +M6B C19 N5 H4 119.494 3.00 +M6B O5 C19 N5 122.213 1.50 +M6B O5 C19 N4 119.765 3.00 +M6B N5 C19 N4 118.022 2.69 +M6B C19 N4 C18 127.614 3.00 +M6B C19 N4 H5 115.862 3.00 +M6B C18 N4 H5 116.524 3.00 +M6B N2 C18 N4 114.849 1.50 +M6B N2 C18 N3 123.900 2.52 +M6B N4 C18 N3 121.251 3.00 +M6B C18 N3 H6 119.635 1.50 +M6B C18 N3 H60 119.635 1.50 +M6B H6 N3 H60 120.731 3.00 +M6B C17 N2 C18 125.309 2.48 +M6B C17 N2 H7 117.915 2.37 +M6B C18 N2 H7 116.777 2.02 +M6B C16 C17 N2 110.338 1.50 +M6B C16 C17 H8 109.341 1.50 +M6B C16 C17 H9 109.341 1.50 +M6B N2 C17 H8 109.193 1.50 +M6B N2 C17 H9 109.193 1.50 +M6B H8 C17 H9 107.932 1.94 +M6B C15 C16 C17 113.297 3.00 +M6B C15 C16 H10 108.968 1.50 +M6B C15 C16 H11 108.968 1.50 +M6B C17 C16 H10 108.968 1.50 +M6B C17 C16 H11 108.968 1.50 +M6B H10 C16 H11 107.601 2.35 +M6B C16 C15 N1 112.200 2.75 +M6B C16 C15 H12 109.341 1.50 +M6B C16 C15 H13 109.341 1.50 +M6B N1 C15 H12 109.114 1.50 +M6B N1 C15 H13 109.114 1.50 +M6B H12 C15 H13 107.932 1.94 +M6B C14 N1 C15 122.240 1.82 +M6B C14 N1 H14 119.022 3.00 +M6B C15 N1 H14 118.738 1.50 +M6B O4 C14 O3 125.337 1.68 +M6B O4 C14 N1 124.636 1.50 +M6B O3 C14 N1 110.027 1.50 +M6B C3 O3 C14 116.784 1.50 +M6B C2 C3 C4 116.400 3.00 +M6B C2 C3 O3 107.170 3.00 +M6B C2 C3 H15 108.461 1.50 +M6B C4 C3 O3 107.515 3.00 +M6B C4 C3 H15 108.755 1.50 +M6B O3 C3 H15 109.256 2.18 +M6B C5 C4 C3 112.576 3.00 +M6B C5 C4 C30 111.417 2.14 +M6B C5 C4 H16 107.193 1.50 +M6B C3 C4 C30 111.102 1.50 +M6B C3 C4 H16 107.320 1.50 +M6B C30 C4 H16 107.213 1.50 +M6B C4 C30 H17 109.508 1.50 +M6B C4 C30 H18 109.508 1.50 +M6B C4 C30 H19 109.508 1.50 +M6B H17 C30 H18 109.390 1.50 +M6B H17 C30 H19 109.390 1.50 +M6B H18 C30 H19 109.390 1.50 +M6B C1 C2 C29 108.517 2.82 +M6B C1 C2 C3 112.061 1.58 +M6B C1 C2 H20 108.221 1.50 +M6B C29 C2 C3 111.352 1.50 +M6B C29 C2 H20 108.186 1.50 +M6B C3 C2 H20 107.922 1.50 +M6B C2 C29 H21 109.475 1.50 +M6B C2 C29 H22 109.475 1.50 +M6B C2 C29 H23 109.475 1.50 +M6B H21 C29 H22 109.390 1.50 +M6B H21 C29 H23 109.390 1.50 +M6B H22 C29 H23 109.390 1.50 +M6B O1 C1 O2 123.546 2.84 +M6B O1 C1 C2 124.586 1.50 +M6B O2 C1 C2 111.868 1.50 +M6B C13 O2 C1 117.924 1.97 +M6B C27 C13 C12 115.701 3.00 +M6B C27 C13 O2 107.219 3.00 +M6B C27 C13 H24 108.640 2.13 +M6B C12 C13 O2 106.409 1.71 +M6B C12 C13 H24 108.228 1.50 +M6B O2 C13 H24 109.256 2.18 +M6B C28 C27 C13 113.999 3.00 +M6B C28 C27 H25 108.894 2.82 +M6B C28 C27 H26 108.894 2.82 +M6B C13 C27 H25 108.489 1.50 +M6B C13 C27 H26 108.489 1.50 +M6B H25 C27 H26 107.875 1.50 +M6B C27 C28 H27 109.573 1.50 +M6B C27 C28 H28 109.573 1.50 +M6B C27 C28 H29 109.573 1.50 +M6B H27 C28 H28 109.381 1.50 +M6B H27 C28 H29 109.381 1.50 +M6B H28 C28 H29 109.381 1.50 +M6B C11 C12 O10 107.998 3.00 +M6B C11 C12 C13 113.226 3.00 +M6B C11 C12 C34 111.035 1.94 +M6B O10 C12 C13 107.943 3.00 +M6B O10 C12 C34 107.642 3.00 +M6B C13 C12 C34 110.834 2.99 +M6B C12 O10 H30 108.876 3.00 +M6B C12 C34 H31 109.497 1.50 +M6B C12 C34 H32 109.497 1.50 +M6B C12 C34 H33 109.497 1.50 +M6B H31 C34 H32 109.398 2.27 +M6B H31 C34 H33 109.398 2.27 +M6B H32 C34 H33 109.398 2.27 +M6B O9 C11 C10 110.469 1.78 +M6B O9 C11 C12 107.600 2.68 +M6B O9 C11 H34 108.974 1.50 +M6B C10 C11 C12 111.156 3.00 +M6B C10 C11 H34 108.398 2.44 +M6B C12 C11 H34 108.127 1.50 +M6B C9 C10 C11 106.514 1.50 +M6B C9 C10 C33 111.546 1.50 +M6B C9 C10 H35 108.422 1.50 +M6B C11 C10 C33 112.087 2.94 +M6B C11 C10 H35 107.839 1.50 +M6B C33 C10 H35 109.137 1.50 +M6B C10 C33 H36 110.153 2.48 +M6B C10 C33 H37 110.153 2.48 +M6B C10 C33 H38 110.153 2.48 +M6B H36 C33 H37 109.302 2.22 +M6B H36 C33 H38 109.302 2.22 +M6B H37 C33 H38 109.302 2.22 +M6B C24 O9 C11 114.100 1.60 +M6B C26 C24 C25 113.290 1.50 +M6B C26 C24 O8 108.688 3.00 +M6B C26 C24 O9 108.688 3.00 +M6B C25 C24 O8 108.688 3.00 +M6B C25 C24 O9 108.688 3.00 +M6B O8 C24 O9 109.620 1.50 +M6B C24 C25 H39 109.460 1.50 +M6B C24 C25 H40 109.460 1.50 +M6B C24 C25 H41 109.460 1.50 +M6B H39 C25 H40 109.461 1.96 +M6B H39 C25 H41 109.461 1.96 +M6B H40 C25 H41 109.461 1.96 +M6B C24 C26 H42 109.460 1.50 +M6B C24 C26 H43 109.460 1.50 +M6B C24 C26 H44 109.460 1.50 +M6B H42 C26 H43 109.461 1.96 +M6B H42 C26 H44 109.461 1.96 +M6B H43 C26 H44 109.461 1.96 +M6B C24 O8 C9 113.705 2.22 +M6B O8 C9 C8 107.615 3.00 +M6B O8 C9 C10 109.246 1.96 +M6B O8 C9 H45 108.909 1.50 +M6B C8 C9 C10 116.611 1.50 +M6B C8 C9 H45 107.830 1.50 +M6B C10 C9 H45 108.607 1.50 +M6B C9 C8 C32 109.364 1.50 +M6B C9 C8 C7 111.617 3.00 +M6B C9 C8 H46 107.587 1.50 +M6B C32 C8 C7 110.741 3.00 +M6B C32 C8 H46 107.575 1.50 +M6B C7 C8 H46 106.875 2.02 +M6B C8 C32 H47 109.472 1.50 +M6B C8 C32 H48 109.472 1.50 +M6B C8 C32 H49 109.472 1.50 +M6B H47 C32 H48 109.348 1.81 +M6B H47 C32 H49 109.348 1.81 +M6B H48 C32 H49 109.348 1.81 +M6B C8 C7 C6 117.867 3.00 +M6B C8 C7 H50 108.306 1.50 +M6B C8 C7 H51 108.306 1.50 +M6B C6 C7 H50 108.254 1.50 +M6B C6 C7 H51 108.254 1.50 +M6B H50 C7 H51 107.693 2.03 +M6B O7 C6 C31 108.585 3.00 +M6B O7 C6 C7 107.503 3.00 +M6B O7 C6 C5 107.770 3.00 +M6B C31 C6 C7 111.197 2.43 +M6B C31 C6 C5 111.283 2.33 +M6B C7 C6 C5 111.057 2.01 +M6B C6 O7 H52 109.216 1.50 +M6B C6 C31 H53 109.476 1.50 +M6B C6 C31 H54 109.476 1.50 +M6B C6 C31 H55 109.476 1.50 +M6B H53 C31 H54 109.423 1.92 +M6B H53 C31 H55 109.423 1.92 +M6B H54 C31 H55 109.423 1.92 +M6B C6 C5 C4 110.837 3.00 +M6B C6 C5 O6 108.733 2.08 +M6B C6 C5 H56 107.933 1.50 +M6B C4 C5 O6 109.700 3.00 +M6B C4 C5 H56 108.099 1.50 +M6B O6 C5 H56 108.716 2.22 +M6B C5 O6 C21 114.638 1.50 +M6B O6 C21 C22 112.207 2.42 +M6B O6 C21 H57 109.178 1.50 +M6B O6 C21 H58 109.178 1.50 +M6B C22 C21 H57 109.724 1.50 +M6B C22 C21 H58 109.724 1.50 +M6B H57 C21 H58 108.267 1.56 +M6B C23 C22 C21 180.000 3.00 +M6B C22 C23 H59 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -471,53 +587,52 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -M6B sp2_sp3_13 C19 N5 C20 H1 0.000 10.0 6 -M6B sp2_sp3_8 C14 N1 C15 C16 120.000 10.0 6 -M6B sp2_sp2_7 O4 C14 N1 C15 0.000 5.0 2 -M6B sp2_sp2_3 O4 C14 O3 C3 180.000 5.0 2 -M6B sp3_sp3_205 C2 C3 O3 C14 180.000 10.0 3 -M6B sp3_sp3_196 C2 C3 C4 C5 180.000 10.0 3 -M6B sp3_sp3_187 C1 C2 C3 C4 180.000 10.0 3 -M6B sp3_sp3_208 H17 C30 C4 C5 180.000 10.0 3 -M6B sp3_sp3_166 C3 C4 C5 C6 180.000 10.0 3 -M6B sp3_sp3_178 C1 C2 C29 H21 180.000 10.0 3 -M6B sp2_sp3_1 O1 C1 C2 C29 0.000 10.0 6 -M6B sp2_sp2_11 O5 C19 N5 C20 0.000 5.0 2 -M6B sp2_sp2_1 O1 C1 O2 C13 180.000 5.0 2 -M6B sp3_sp3_136 C27 C13 O2 C1 180.000 10.0 3 -M6B sp3_sp3_118 C12 C13 C27 C28 180.000 10.0 3 -M6B sp3_sp3_130 O10 C12 C13 C27 60.000 10.0 3 -M6B sp3_sp3_52 C13 C27 C28 H27 180.000 10.0 3 -M6B sp3_sp3_107 C13 C12 O10 H30 60.000 10.0 3 -M6B sp3_sp3_160 O10 C12 C34 H31 60.000 10.0 3 -M6B sp3_sp3_70 O9 C11 C12 O10 180.000 10.0 3 -M6B sp3_sp3_65 C33 C10 C11 C12 180.000 10.0 3 -M6B sp3_sp3_2 C12 C11 O9 C24 -60.000 10.0 3 -M6B sp2_sp2_15 O5 C19 N4 C18 0.000 5.0 2 -M6B sp3_sp3_109 C9 C10 C33 H36 180.000 10.0 3 -M6B sp3_sp3_17 C33 C10 C9 C8 60.000 10.0 3 -M6B sp3_sp3_6 C26 C24 O9 C11 60.000 10.0 3 -M6B sp3_sp3_37 C26 C24 C25 H39 -60.000 10.0 3 -M6B sp3_sp3_28 C25 C24 C26 H42 -60.000 10.0 3 -M6B sp3_sp3_8 C26 C24 O8 C9 -60.000 10.0 3 -M6B sp3_sp3_11 C8 C9 O8 C24 180.000 10.0 3 -M6B sp3_sp3_40 C32 C8 C9 O8 180.000 10.0 3 -M6B sp3_sp3_89 H47 C32 C8 C7 -60.000 10.0 3 -M6B sp3_sp3_98 C6 C7 C8 C32 -60.000 10.0 3 -M6B sp3_sp3_139 O7 C6 C7 C8 180.000 10.0 3 -M6B sp3_sp3_49 C31 C6 O7 H52 180.000 10.0 3 -M6B sp3_sp3_79 H53 C31 C6 O7 180.000 10.0 3 -M6B sp3_sp3_148 C4 C5 C6 O7 180.000 10.0 3 -M6B sp3_sp3_175 C6 C5 O6 C21 180.000 10.0 3 -M6B sp3_sp3_217 C22 C21 O6 C5 180.000 10.0 3 -M6B sp3_sp3_220 C23 C22 C21 O6 180.000 10.0 3 -M6B other_tor_1 C21 C22 C23 H59 180.000 10.0 1 -M6B sp2_sp2_21 N2 C18 N4 C19 180.000 5.0 2 -M6B sp2_sp2_25 N2 C18 N3 H6 180.000 5.0 2 -M6B sp2_sp2_17 N4 C18 N2 C17 180.000 5.0 2 -M6B sp2_sp3_20 C18 N2 C17 C16 120.000 10.0 6 -M6B sp3_sp3_232 C15 C16 C17 N2 180.000 10.0 3 -M6B sp3_sp3_223 N1 C15 C16 C17 180.000 10.0 3 +M6B sp2_sp3_1 C19 N5 C20 H1 0.000 20.0 6 +M6B sp2_sp3_2 C14 N1 C15 C16 120.000 20.0 6 +M6B sp2_sp2_1 O4 C14 N1 C15 0.000 5.0 2 +M6B sp2_sp2_2 O4 C14 O3 C3 180.000 5.0 2 +M6B sp2_sp3_3 C2 C3 O3 C14 180.000 20.0 3 +M6B sp3_sp3_1 C2 C3 C4 C5 180.000 10.0 3 +M6B sp3_sp3_2 C1 C2 C3 C4 180.000 10.0 3 +M6B sp3_sp3_3 H17 C30 C4 C5 180.000 10.0 3 +M6B sp3_sp3_4 C3 C4 C5 C6 180.000 10.0 3 +M6B sp3_sp3_5 C1 C2 C29 H21 180.000 10.0 3 +M6B sp2_sp3_4 O1 C1 C2 C29 0.000 20.0 6 +M6B sp2_sp2_3 O5 C19 N5 C20 0.000 5.0 2 +M6B sp2_sp2_4 O1 C1 O2 C13 180.000 5.0 2 +M6B sp2_sp3_5 C27 C13 O2 C1 180.000 20.0 3 +M6B sp3_sp3_6 C12 C13 C27 C28 180.000 10.0 3 +M6B sp3_sp3_7 O10 C12 C13 C27 60.000 10.0 3 +M6B sp3_sp3_8 C13 C27 C28 H27 180.000 10.0 3 +M6B sp3_sp3_9 C13 C12 O10 H30 60.000 10.0 3 +M6B sp3_sp3_10 O10 C12 C34 H31 60.000 10.0 3 +M6B sp3_sp3_11 O9 C11 C12 O10 180.000 10.0 3 +M6B sp3_sp3_12 C33 C10 C11 C12 180.000 10.0 3 +M6B sp3_sp3_13 C12 C11 O9 C24 -60.000 10.0 3 +M6B sp2_sp2_5 O5 C19 N4 C18 0.000 5.0 2 +M6B sp3_sp3_14 C9 C10 C33 H36 180.000 10.0 3 +M6B sp3_sp3_15 C33 C10 C9 C8 60.000 10.0 3 +M6B sp3_sp3_16 C26 C24 O9 C11 60.000 10.0 3 +M6B sp3_sp3_17 C26 C24 C25 H39 -60.000 10.0 3 +M6B sp3_sp3_18 C25 C24 C26 H42 -60.000 10.0 3 +M6B sp3_sp3_19 C26 C24 O8 C9 -60.000 10.0 3 +M6B sp3_sp3_20 C8 C9 O8 C24 180.000 10.0 3 +M6B sp3_sp3_21 C32 C8 C9 O8 180.000 10.0 3 +M6B sp3_sp3_22 H47 C32 C8 C7 -60.000 10.0 3 +M6B sp3_sp3_23 C6 C7 C8 C32 -60.000 10.0 3 +M6B sp3_sp3_24 O7 C6 C7 C8 180.000 10.0 3 +M6B sp3_sp3_25 C31 C6 O7 H52 180.000 10.0 3 +M6B sp3_sp3_26 H53 C31 C6 O7 180.000 10.0 3 +M6B sp3_sp3_27 C4 C5 C6 O7 180.000 10.0 3 +M6B sp3_sp3_28 C6 C5 O6 C21 180.000 10.0 3 +M6B sp3_sp3_29 C22 C21 O6 C5 180.000 10.0 3 +M6B sp2_sp2_6 N2 C18 N4 C19 180.000 5.0 2 +M6B sp2_sp2_7 N2 C18 N3 H6 180.000 5.0 2 +M6B sp2_sp2_8 N4 C18 N2 C17 180.000 5.0 2 +M6B sp2_sp3_6 C18 N2 C17 C16 120.000 20.0 6 +M6B sp3_sp3_30 C15 C16 C17 N2 180.000 10.0 3 +M6B sp3_sp3_31 N1 C15 C16 C17 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -526,78 +641,95 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -M6B chir_1 C3 O3 C2 C4 positive -M6B chir_2 C4 C5 C3 C30 positive -M6B chir_3 C2 C1 C3 C29 negative -M6B chir_4 C13 O2 C12 C27 negative -M6B chir_5 C12 O10 C11 C13 negative -M6B chir_6 C11 O9 C12 C10 negative -M6B chir_7 C10 C11 C9 C33 positive -M6B chir_8 C24 O9 O8 C26 both -M6B chir_9 C9 O8 C10 C8 positive -M6B chir_10 C8 C9 C7 C32 negative -M6B chir_11 C6 O7 C5 C7 negative -M6B chir_12 C5 O6 C6 C4 negative +M6B chir_1 C3 O3 C2 C4 positive +M6B chir_2 C4 C5 C3 C30 positive +M6B chir_3 C2 C1 C3 C29 negative +M6B chir_4 C13 O2 C12 C27 negative +M6B chir_5 C12 O10 C11 C13 negative +M6B chir_6 C11 O9 C12 C10 negative +M6B chir_7 C10 C11 C9 C33 positive +M6B chir_8 C9 O8 C10 C8 positive +M6B chir_9 C8 C9 C7 C32 negative +M6B chir_10 C6 O7 C5 C7 negative +M6B chir_11 C5 O6 C6 C4 negative +M6B chir_12 C24 O9 O8 C26 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -M6B plan-1 C19 0.020 -M6B plan-1 C20 0.020 -M6B plan-1 H4 0.020 -M6B plan-1 N5 0.020 -M6B plan-2 C19 0.020 -M6B plan-2 N4 0.020 -M6B plan-2 N5 0.020 -M6B plan-2 O5 0.020 -M6B plan-3 C18 0.020 -M6B plan-3 C19 0.020 -M6B plan-3 H5 0.020 -M6B plan-3 N4 0.020 -M6B plan-4 C18 0.020 -M6B plan-4 N2 0.020 -M6B plan-4 N3 0.020 -M6B plan-4 N4 0.020 -M6B plan-5 C18 0.020 -M6B plan-5 H6 0.020 -M6B plan-5 H60 0.020 -M6B plan-5 N3 0.020 -M6B plan-6 C17 0.020 -M6B plan-6 C18 0.020 -M6B plan-6 H7 0.020 -M6B plan-6 N2 0.020 -M6B plan-7 C14 0.020 -M6B plan-7 C15 0.020 -M6B plan-7 H14 0.020 -M6B plan-7 N1 0.020 -M6B plan-8 C14 0.020 -M6B plan-8 N1 0.020 -M6B plan-8 O3 0.020 -M6B plan-8 O4 0.020 -M6B plan-9 C1 0.020 -M6B plan-9 C2 0.020 -M6B plan-9 O1 0.020 -M6B plan-9 O2 0.020 +M6B plan-1 C19 0.020 +M6B plan-1 C20 0.020 +M6B plan-1 H4 0.020 +M6B plan-1 N5 0.020 +M6B plan-2 C19 0.020 +M6B plan-2 N4 0.020 +M6B plan-2 N5 0.020 +M6B plan-2 O5 0.020 +M6B plan-3 C18 0.020 +M6B plan-3 C19 0.020 +M6B plan-3 H5 0.020 +M6B plan-3 N4 0.020 +M6B plan-4 C18 0.020 +M6B plan-4 N2 0.020 +M6B plan-4 N3 0.020 +M6B plan-4 N4 0.020 +M6B plan-5 C18 0.020 +M6B plan-5 H6 0.020 +M6B plan-5 H60 0.020 +M6B plan-5 N3 0.020 +M6B plan-6 C17 0.020 +M6B plan-6 C18 0.020 +M6B plan-6 H7 0.020 +M6B plan-6 N2 0.020 +M6B plan-7 C14 0.020 +M6B plan-7 C15 0.020 +M6B plan-7 H14 0.020 +M6B plan-7 N1 0.020 +M6B plan-8 C14 0.020 +M6B plan-8 N1 0.020 +M6B plan-8 O3 0.020 +M6B plan-8 O4 0.020 +M6B plan-9 C1 0.020 +M6B plan-9 C2 0.020 +M6B plan-9 O1 0.020 +M6B plan-9 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +M6B ring-1 C11 NO +M6B ring-1 C10 NO +M6B ring-1 O9 NO +M6B ring-1 C24 NO +M6B ring-1 O8 NO +M6B ring-1 C9 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -M6B SMILES ACDLabs 12.01 CNC(N\C(=N)NCCCNC(OC2C(C)C(OC(C(C)(O)C1C(C)C(OC(O1)(C)C)C(C)CC(C(C2C)OCC#C)(O)C)CC)=O)=O)=O -M6B InChI InChI 1.03 InChI=1S/C34H59N5O10/c1-12-17-45-26-21(5)25(47-31(42)38-16-14-15-37-29(35)39-30(41)36-11)22(6)28(40)46-23(13-2)34(10,44)27-20(4)24(48-32(7,8)49-27)19(3)18-33(26,9)43/h1,19-27,43-44H,13-18H2,2-11H3,(H,38,42)(H4,35,36,37,39,41)/t19-,20+,21+,22-,23-,24+,25+,26-,27-,33-,34-/m1/s1 -M6B InChIKey InChI 1.03 DJXCCVYRAMGGTR-CTVLDKPJSA-N -M6B SMILES_CANONICAL CACTVS 3.385 CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCNC(=N)NC(=O)NC)[C@H](C)[C@@H](OCC#C)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@]1(C)O -M6B SMILES CACTVS 3.385 CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCNC(=N)NC(=O)NC)[CH](C)[CH](OCC#C)[C](C)(O)C[CH](C)[CH]2OC(C)(C)O[CH]([CH]2C)[C]1(C)O -M6B SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[H]/N=C(\NCCCNC(=O)O[C@H]1[C@@H]([C@H]([C@](C[C@H]([C@H]2[C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]1C)CC)(C)O)OC(O2)(C)C)C)C)(C)O)OCC#C)C)/NC(=O)NC" -M6B SMILES "OpenEye OEToolkits" 1.9.2 CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC(=O)NCCCNC(=N)NC(=O)NC)C)OCC#C)(C)O)C)OC(O2)(C)C)C)(C)O +M6B SMILES ACDLabs 12.01 "CNC(N\C(=N)NCCCNC(OC2C(C)C(OC(C(C)(O)C1C(C)C(OC(O1)(C)C)C(C)CC(C(C2C)OCC#C)(O)C)CC)=O)=O)=O" +M6B InChI InChI 1.03 +;InChI=1S/C34H59N5O10/c1-12-17-45-26-21(5)25(47-31(42)38-16-14-15-37-29(35)39-30(41)36-11)22(6)28(40)46-23(13-2)34(10,44)27-20(4)24(48-32(7,8)49-27)19(3)18-33(26,9)43/h1,19-27,43-44H,13-18H2,2-11H3,(H,38,42)(H4,35,36,37,39,41)/t19-,20+,21+,22-,23-,24+,25+,26-,27-,33-,34-/m1/s1 +; +M6B InChIKey InChI 1.03 DJXCCVYRAMGGTR-CTVLDKPJSA-N +M6B SMILES_CANONICAL CACTVS 3.385 "CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCNC(=N)NC(=O)NC)[C@H](C)[C@@H](OCC#C)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@]1(C)O" +M6B SMILES CACTVS 3.385 "CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCNC(=N)NC(=O)NC)[CH](C)[CH](OCC#C)[C](C)(O)C[CH](C)[CH]2OC(C)(C)O[CH]([CH]2C)[C]1(C)O" +M6B SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[H]/N=C(\NCCCNC(=O)O[C@H]1[C@@H]([C@H]([C@](C[C@H]([C@H]2[C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]1C)CC)(C)O)OC(O2)(C)C)C)C)(C)O)OCC#C)C)/NC(=O)NC" +M6B SMILES "OpenEye OEToolkits" 1.9.2 "CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC(=O)NCCCNC(=N)NC(=O)NC)C)OCC#C)(C)O)C)OC(O2)(C)C)C)(C)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -M6B acedrg 243 "dictionary generator" -M6B acedrg_database 11 "data source" -M6B rdkit 2017.03.2 "Chemoinformatics tool" -M6B refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +M6B acedrg 326 "dictionary generator" +M6B acedrg_database 12 "data source" +M6B rdkit 2023.03.3 "Chemoinformatics tool" +M6B servalcat 0.4.120 'optimization tool' diff --git a/m/M6E.cif b/m/M6E.cif index b0f1de26c..1ccbeaa10 100644 --- a/m/M6E.cif +++ b/m/M6E.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,272 +7,400 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -M6E M6E "(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {7-[N'-(methylcarbamoyl)carbamimidamido]heptyl}carbamate" NON-POLYMER 121 53 . -# +M6E M6E "(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {7-[N'-(methylcarbamoyl)carbamimidamido]heptyl}carbamate" NON-POLYMER 121 53 . + data_comp_M6E -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -M6E C24 C CH3 0 -18.677 -6.872 -30.414 -M6E N5 N NH1 0 -19.065 -5.874 -29.444 -M6E C23 C C 0 -19.188 -4.565 -29.766 -M6E O5 O O 0 -18.981 -4.141 -30.912 -M6E N4 N NH1 0 -19.561 -3.661 -28.751 -M6E C22 C C 0 -19.749 -2.300 -28.793 -M6E N3 N NH2 1 -19.578 -1.642 -29.930 -M6E N2 N NH1 0 -20.082 -1.687 -27.648 -M6E C16 C CH2 0 -23.997 2.999 -27.261 -M6E C15 C CH2 0 -23.564 4.189 -26.422 -M6E N1 N NH1 0 -24.227 4.240 -25.125 -M6E C14 C C 0 -24.142 5.316 -24.318 -M6E O4 O O 0 -23.510 6.317 -24.572 -M6E O3 O O2 0 -24.881 5.123 -23.204 -M6E C3 C CH1 0 -24.257 5.342 -21.893 -M6E C4 C CH1 0 -25.089 6.421 -21.160 -M6E C34 C CH3 0 -26.576 6.026 -21.075 -M6E C2 C CH1 0 -24.123 3.968 -21.207 -M6E C33 C CH3 0 -23.313 2.972 -22.046 -M6E C1 C C 0 -23.488 4.092 -19.812 -M6E O1 O O 0 -22.294 4.157 -19.646 -M6E O2 O O2 0 -24.430 4.147 -18.841 -M6E C13 C CH1 0 -24.070 4.000 -17.430 -M6E C31 C CH2 0 -24.542 2.612 -17.018 -M6E C32 C CH3 0 -23.684 1.492 -17.562 -M6E C12 C CT 0 -24.650 5.203 -16.632 -M6E O10 O OH1 0 -24.304 4.970 -15.248 -M6E C38 C CH3 0 -26.171 5.256 -16.764 -M6E C11 C CH1 0 -23.988 6.523 -17.093 -M6E C10 C CH1 0 -24.584 7.861 -16.627 -M6E C37 C CH3 0 -24.696 7.981 -15.106 -M6E O9 O O2 0 -22.601 6.474 -16.684 -M6E C28 C CT 0 -21.784 7.570 -17.117 -M6E C29 C CH3 0 -20.782 6.985 -18.097 -M6E C30 C CH3 0 -21.112 8.222 -15.918 -M6E O8 O O2 0 -22.549 8.538 -17.851 -M6E C9 C CH1 0 -23.771 9.013 -17.245 -M6E C8 C CH1 0 -24.470 9.875 -18.312 -M6E C36 C CH3 0 -25.522 10.749 -17.626 -M6E C7 C CH2 0 -25.099 9.113 -19.499 -M6E C6 C CT 0 -24.246 8.900 -20.765 -M6E O7 O OH1 0 -22.950 8.388 -20.403 -M6E C35 C CH3 0 -24.042 10.222 -21.493 -M6E C5 C CH1 0 -24.875 7.846 -21.723 -M6E O6 O O2 0 -26.122 8.430 -22.193 -M6E C25 C CH2 0 -26.362 8.301 -23.586 -M6E C26 C CSP 0 -27.699 8.768 -23.949 -M6E C27 C CSP 0 -28.749 9.134 -24.321 -M6E C17 C CH2 0 -23.256 2.899 -28.583 -M6E C18 C CH2 0 -23.243 1.512 -29.199 -M6E C19 C CH2 0 -21.932 0.764 -29.064 -M6E C20 C CH2 0 -21.658 0.233 -27.669 -M6E C21 C CH2 0 -20.236 -0.250 -27.435 -M6E H1 H H 0 -17.761 -6.722 -30.704 -M6E H2 H H 0 -19.259 -6.832 -31.191 -M6E H3 H H 0 -18.738 -7.760 -30.026 -M6E H4 H H 0 -19.228 -6.136 -28.605 -M6E H5 H H 0 -19.692 -4.040 -27.970 -M6E H6 H H 0 -19.717 -0.782 -29.970 -M6E H68 H H 0 -19.320 -2.070 -30.651 -M6E H7 H H 0 -20.228 -2.200 -26.957 -M6E H8 H H 0 -24.959 3.071 -27.440 -M6E H9 H H 0 -23.848 2.178 -26.746 -M6E H10 H H 0 -23.761 5.015 -26.914 -M6E H11 H H 0 -22.594 4.147 -26.281 -M6E H12 H H 0 -24.693 3.546 -24.867 -M6E H13 H H 0 -23.337 5.692 -22.018 -M6E H14 H H 0 -24.769 6.430 -20.238 -M6E H15 H H 0 -27.056 6.680 -20.538 -M6E H16 H H 0 -26.658 5.153 -20.656 -M6E H17 H H 0 -26.965 5.991 -21.966 -M6E H18 H H 0 -25.026 3.611 -21.089 -M6E H19 H H 0 -23.091 2.194 -21.507 -M6E H20 H H 0 -22.494 3.398 -22.353 -M6E H21 H H 0 -23.839 2.691 -22.815 -M6E H22 H H 0 -23.087 4.025 -17.327 -M6E H23 H H 0 -25.461 2.488 -17.336 -M6E H24 H H 0 -24.552 2.554 -16.040 -M6E H25 H H 0 -23.972 0.646 -17.177 -M6E H26 H H 0 -22.753 1.653 -17.330 -M6E H27 H H 0 -23.774 1.454 -18.530 -M6E H28 H H 0 -24.940 5.130 -14.709 -M6E H29 H H 0 -26.533 5.943 -16.181 -M6E H30 H H 0 -26.555 4.399 -16.515 -M6E H31 H H 0 -26.412 5.460 -17.684 -M6E H32 H H 0 -24.021 6.523 -18.077 -M6E H33 H H 0 -25.500 7.922 -16.984 -M6E H34 H H 0 -24.841 8.906 -14.851 -M6E H35 H H 0 -23.885 7.660 -14.683 -M6E H36 H H 0 -25.444 7.452 -14.788 -M6E H37 H H 0 -20.205 6.355 -17.632 -M6E H38 H H 0 -20.243 7.700 -18.474 -M6E H39 H H 0 -21.256 6.525 -18.809 -M6E H40 H H 0 -21.784 8.479 -15.266 -M6E H41 H H 0 -20.625 9.011 -16.210 -M6E H42 H H 0 -20.493 7.591 -15.513 -M6E H43 H H 0 -23.513 9.632 -16.504 -M6E H44 H H 0 -23.784 10.483 -18.689 -M6E H45 H H 0 -25.113 11.244 -16.895 -M6E H46 H H 0 -26.235 10.186 -17.277 -M6E H47 H H 0 -25.893 11.378 -18.269 -M6E H48 H H 0 -25.908 9.595 -19.771 -M6E H49 H H 0 -25.387 8.241 -19.179 -M6E H50 H H 0 -23.029 7.826 -19.780 -M6E H51 H H 0 -24.883 10.706 -21.538 -M6E H52 H H 0 -23.719 10.052 -22.393 -M6E H53 H H 0 -23.388 10.757 -21.013 -M6E H54 H H 0 -24.260 7.767 -22.495 -M6E H55 H H 0 -26.265 7.356 -23.846 -M6E H56 H H 0 -25.689 8.824 -24.080 -M6E H57 H H 0 -29.576 9.486 -24.638 -M6E H58 H H 0 -22.331 3.196 -28.449 -M6E H59 H H 0 -23.673 3.517 -29.221 -M6E H60 H H 0 -23.456 1.594 -30.153 -M6E H61 H H 0 -23.952 0.974 -28.785 -M6E H62 H H 0 -21.200 1.360 -29.328 -M6E H63 H H 0 -21.940 0.009 -29.691 -M6E H64 H H 0 -22.273 -0.511 -27.490 -M6E H65 H H 0 -21.855 0.940 -27.019 -M6E H66 H H 0 -19.622 0.241 -28.020 -M6E H67 H H 0 -19.984 -0.043 -26.509 +M6E C24 C1 C CH3 0 -16.647 -5.548 -28.064 +M6E N5 N1 N NH1 0 -17.541 -4.533 -27.542 +M6E C23 C2 C C 0 -17.850 -3.352 -28.137 +M6E O5 O1 O O 0 -17.393 -3.014 -29.222 +M6E N4 N2 N NH1 0 -18.727 -2.461 -27.494 +M6E C22 C3 C C 0 -19.198 -1.203 -27.854 +M6E N3 N3 N NH2 1 -18.801 -0.655 -28.997 +M6E N2 N4 N NH1 0 -20.002 -0.623 -26.956 +M6E C16 C4 C CH2 0 -24.825 3.454 -27.447 +M6E C15 C5 C CH2 0 -25.128 4.915 -27.101 +M6E N1 N5 N NH1 0 -25.604 5.072 -25.721 +M6E C14 C6 C C 0 -24.786 5.178 -24.646 +M6E O4 O2 O O 0 -23.572 5.288 -24.710 +M6E O3 O3 O O 0 -25.544 5.080 -23.481 +M6E C3 C7 C CH1 0 -24.890 5.065 -22.152 +M6E C4 C8 C CH1 0 -25.384 6.327 -21.402 +M6E C34 C9 C CH3 0 -26.931 6.385 -21.244 +M6E C2 C10 C CH1 0 -25.084 3.668 -21.500 +M6E C33 C11 C CH3 0 -24.706 2.489 -22.429 +M6E C1 C12 C C 0 -24.288 3.516 -20.210 +M6E O1 O4 O O 0 -23.101 3.299 -20.173 +M6E O2 O5 O O 0 -25.088 3.687 -19.126 +M6E C13 C13 C CH1 0 -24.650 3.477 -17.739 +M6E C31 C14 C CH2 0 -25.250 2.114 -17.379 +M6E C32 C15 C CH3 0 -24.440 0.875 -17.716 +M6E C12 C16 C CT 0 -24.985 4.770 -16.925 +M6E O10 O6 O OH1 0 -24.697 4.361 -15.565 +M6E C38 C17 C CH3 0 -26.502 5.102 -16.995 +M6E C11 C18 C CH1 0 -24.074 5.982 -17.308 +M6E C10 C19 C CH1 0 -24.297 7.448 -16.822 +M6E C37 C20 C CH3 0 -24.367 7.652 -15.297 +M6E O9 O7 O O2 0 -22.730 5.585 -16.924 +M6E C28 C21 C CT 0 -21.641 6.341 -17.477 +M6E C29 C22 C CH3 0 -21.023 5.514 -18.592 +M6E C30 C23 C CH3 0 -20.666 6.599 -16.335 +M6E O8 O8 O O2 0 -22.128 7.557 -18.075 +M6E C9 C24 C CH1 0 -23.177 8.338 -17.445 +M6E C8 C25 C CH1 0 -23.557 9.426 -18.484 +M6E C36 C26 C CH3 0 -24.227 10.623 -17.781 +M6E C7 C27 C CH2 0 -24.370 9.025 -19.750 +M6E C6 C28 C CT 0 -23.733 8.445 -21.041 +M6E O7 O9 O OH1 0 -22.738 7.427 -20.742 +M6E C35 C29 C CH3 0 -22.961 9.532 -21.830 +M6E C5 C30 C CH1 0 -24.752 7.704 -21.968 +M6E O6 O10 O O2 0 -25.772 8.641 -22.351 +M6E C25 C31 C CH2 0 -26.016 8.851 -23.746 +M6E C26 C32 C CSP 0 -27.235 9.641 -23.955 +M6E C27 C33 C CSP 0 -28.216 10.270 -24.123 +M6E C17 C34 C CH2 0 -24.130 3.224 -28.789 +M6E C18 C35 C CH2 0 -23.673 1.793 -29.089 +M6E C19 C36 C CH2 0 -22.235 1.404 -28.732 +M6E C20 C37 C CH2 0 -21.980 0.896 -27.312 +M6E C21 C38 C CH2 0 -20.509 0.757 -26.892 +M6E H1 H1 H H 0 -16.168 -5.243 -28.849 +M6E H2 H2 H H 0 -17.156 -6.339 -28.303 +M6E H3 H3 H H 0 -16.000 -5.792 -27.385 +M6E H4 H4 H H 0 -17.911 -4.701 -26.777 +M6E H5 H5 H H 0 -19.017 -2.769 -26.730 +M6E H6 H6 H H 0 -19.120 0.126 -29.253 +M6E H68 H68 H H 0 -18.210 -1.067 -29.507 +M6E H7 H7 H H 0 -20.293 -1.131 -26.311 +M6E H8 H8 H H 0 -24.266 3.075 -26.734 +M6E H9 H9 H H 0 -25.670 2.953 -27.449 +M6E H10 H10 H H 0 -25.814 5.250 -27.714 +M6E H11 H11 H H 0 -24.323 5.459 -27.228 +M6E H12 H12 H H 0 -26.466 5.103 -25.587 +M6E H13 H13 H H 0 -23.914 5.172 -22.283 +M6E H14 H14 H H 0 -25.041 6.234 -20.478 +M6E H15 H15 H H 0 -27.175 7.158 -20.706 +M6E H16 H16 H H 0 -27.252 5.582 -20.802 +M6E H17 H17 H H 0 -27.348 6.460 -22.119 +M6E H18 H18 H H 0 -26.050 3.567 -21.279 +M6E H19 H19 H H 0 -24.809 1.651 -21.948 +M6E H20 H20 H H 0 -23.782 2.583 -22.718 +M6E H21 H21 H H 0 -25.289 2.484 -23.207 +M6E H22 H22 H H 0 -23.663 3.362 -17.721 +M6E H23 H23 H H 0 -26.119 2.030 -17.826 +M6E H24 H24 H H 0 -25.416 2.091 -16.414 +M6E H25 H25 H H 0 -24.931 0.078 -17.439 +M6E H26 H26 H H 0 -23.584 0.905 -17.248 +M6E H27 H27 H H 0 -24.281 0.838 -18.678 +M6E H28 H28 H H 0 -25.021 4.847 -14.965 +M6E H29 H29 H H 0 -26.710 5.837 -16.390 +M6E H30 H30 H H 0 -27.030 4.329 -16.725 +M6E H31 H31 H H 0 -26.743 5.359 -17.905 +M6E H32 H32 H H 0 -24.112 6.042 -18.299 +M6E H33 H33 H H 0 -25.157 7.740 -17.195 +M6E H34 H34 H H 0 -24.479 8.594 -15.081 +M6E H35 H35 H H 0 -23.555 7.324 -14.874 +M6E H36 H36 H H 0 -25.127 7.165 -14.940 +M6E H37 H37 H H 0 -20.240 5.971 -18.946 +M6E H38 H38 H H 0 -21.673 5.397 -19.304 +M6E H39 H39 H H 0 -20.763 4.641 -18.249 +M6E H40 H40 H H 0 -20.323 5.752 -15.998 +M6E H41 H41 H H 0 -21.122 7.062 -15.613 +M6E H42 H42 H H 0 -19.927 7.146 -16.652 +M6E H43 H43 H H 0 -22.743 8.820 -16.699 +M6E H44 H44 H H 0 -22.697 9.771 -18.843 +M6E H45 H45 H H 0 -23.695 10.902 -17.015 +M6E H46 H46 H H 0 -25.118 10.373 -17.479 +M6E H47 H47 H H 0 -24.297 11.370 -18.399 +M6E H48 H48 H H 0 -25.058 8.397 -19.454 +M6E H49 H49 H H 0 -24.879 9.814 -20.031 +M6E H50 H50 H H 0 -22.068 7.765 -20.361 +M6E H51 H51 H H 0 -22.292 9.947 -21.254 +M6E H52 H52 H H 0 -23.583 10.216 -22.144 +M6E H53 H53 H H 0 -22.512 9.127 -22.596 +M6E H54 H54 H H 0 -24.255 7.468 -22.787 +M6E H55 H55 H H 0 -25.250 9.322 -24.141 +M6E H56 H56 H H 0 -26.110 7.985 -24.199 +M6E H57 H57 H H 0 -29.011 10.779 -24.258 +M6E H58 H58 H H 0 -24.745 3.501 -29.503 +M6E H59 H59 H H 0 -23.349 3.820 -28.843 +M6E H60 H60 H H 0 -24.284 1.168 -28.637 +M6E H61 H61 H H 0 -23.790 1.640 -30.052 +M6E H62 H62 H H 0 -21.654 2.181 -28.894 +M6E H63 H63 H H 0 -21.947 0.706 -29.360 +M6E H64 H64 H H 0 -22.416 0.021 -27.218 +M6E H65 H65 H H 0 -22.424 1.504 -26.680 +M6E H66 H66 H H 0 -19.943 1.334 -27.444 +M6E H67 H67 H H 0 -20.430 1.076 -25.970 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +M6E C24 C(NCH)(H)3 +M6E N5 N(CH3)(CNO)(H) +M6E C23 C(NCH)2(O) +M6E O5 O(CNN) +M6E N4 N(CNN)(CNO)(H) +M6E C22 C(NCH)2(NHH) +M6E N3 N(CNN)(H)2 +M6E N2 N(CCHH)(CNN)(H) +M6E C16 C(CCHH)(CHHN)(H)2 +M6E C15 C(CCHH)(NCH)(H)2 +M6E N1 N(CCHH)(COO)(H) +M6E C14 C(NCH)(OC)(O) +M6E O4 O(CNO) +M6E O3 O(CCCH)(CNO) +M6E C3 C(CCCH)2(OC)(H) +M6E C4 C(CCHO)2(CH3)(H) +M6E C34 C(CCCH)(H)3 +M6E C2 C(CCHO)(CH3)(COO)(H) +M6E C33 C(CCCH)(H)3 +M6E C1 C(CCCH)(OC)(O) +M6E O1 O(CCO) +M6E O2 O(CCCH)(CCO) +M6E C13 C(CC[6]CO)(CCHH)(OC)(H) +M6E C31 C(CCHO)(CH3)(H)2 +M6E C32 C(CCHH)(H)3 +M6E C12 C(C[6]C[6]O[6]H)(CCHO)(CH3)(OH) +M6E O10 O(CC[6]CC)(H) +M6E C38 C(CC[6]CO)(H)3 +M6E C11 C[6](C[6]C[6]CH)(O[6]C[6])(CCCO)(H){1|H<1>,1|O<2>,3|C<4>} +M6E C10 C[6](C[6]O[6]CH)2(CH3)(H){1|C<4>} +M6E C37 C(C[6]C[6]2H)(H)3 +M6E O9 O[6](C[6]C[6]CH)(C[6]O[6]CC){1|H<1>,2|C<4>} +M6E C28 C[6](O[6]C[6])2(CH3)2{2|H<1>,3|C<4>} +M6E C29 C(C[6]O[6]2C)(H)3 +M6E C30 C(C[6]O[6]2C)(H)3 +M6E O8 O[6](C[6]C[6]CH)(C[6]O[6]CC){1|H<1>,2|C<4>} +M6E C9 C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H){1|H<1>,1|O<2>,3|C<4>} +M6E C8 C(C[6]C[6]O[6]H)(CCHH)(CH3)(H) +M6E C36 C(CC[6]CH)(H)3 +M6E C7 C(CC[6]CH)(CCCO)(H)2 +M6E C6 C(CCHH)(CCHO)(CH3)(OH) +M6E O7 O(CC3)(H) +M6E C35 C(CCCO)(H)3 +M6E C5 C(CCCH)(CCCO)(OC)(H) +M6E O6 O(CCCH)(CCHH) +M6E C25 C(CC)(OC)(H)2 +M6E C26 C(CHHO)(CH) +M6E C27 C(CC)(H) +M6E C17 C(CCHH)2(H)2 +M6E C18 C(CCHH)2(H)2 +M6E C19 C(CCHH)2(H)2 +M6E C20 C(CCHH)(CHHN)(H)2 +M6E C21 C(CCHH)(NCH)(H)2 +M6E H1 H(CHHN) +M6E H2 H(CHHN) +M6E H3 H(CHHN) +M6E H4 H(NCC) +M6E H5 H(NCC) +M6E H6 H(NCH) +M6E H68 H(NCH) +M6E H7 H(NCC) +M6E H8 H(CCCH) +M6E H9 H(CCCH) +M6E H10 H(CCHN) +M6E H11 H(CCHN) +M6E H12 H(NCC) +M6E H13 H(CCCO) +M6E H14 H(CC3) +M6E H15 H(CCHH) +M6E H16 H(CCHH) +M6E H17 H(CCHH) +M6E H18 H(CC3) +M6E H19 H(CCHH) +M6E H20 H(CCHH) +M6E H21 H(CCHH) +M6E H22 H(CCCO) +M6E H23 H(CCCH) +M6E H24 H(CCCH) +M6E H25 H(CCHH) +M6E H26 H(CCHH) +M6E H27 H(CCHH) +M6E H28 H(OC) +M6E H29 H(CCHH) +M6E H30 H(CCHH) +M6E H31 H(CCHH) +M6E H32 H(C[6]C[6]O[6]C) +M6E H33 H(C[6]C[6]2C) +M6E H34 H(CC[6]HH) +M6E H35 H(CC[6]HH) +M6E H36 H(CC[6]HH) +M6E H37 H(CC[6]HH) +M6E H38 H(CC[6]HH) +M6E H39 H(CC[6]HH) +M6E H40 H(CC[6]HH) +M6E H41 H(CC[6]HH) +M6E H42 H(CC[6]HH) +M6E H43 H(C[6]C[6]O[6]C) +M6E H44 H(CC[6]CC) +M6E H45 H(CCHH) +M6E H46 H(CCHH) +M6E H47 H(CCHH) +M6E H48 H(CCCH) +M6E H49 H(CCCH) +M6E H50 H(OC) +M6E H51 H(CCHH) +M6E H52 H(CCHH) +M6E H53 H(CCHH) +M6E H54 H(CCCO) +M6E H55 H(CCHO) +M6E H56 H(CCHO) +M6E H57 H(CC) +M6E H58 H(CCCH) +M6E H59 H(CCCH) +M6E H60 H(CCCH) +M6E H61 H(CCCH) +M6E H62 H(CCCH) +M6E H63 H(CCCH) +M6E H64 H(CCCH) +M6E H65 H(CCCH) +M6E H66 H(CCHN) +M6E H67 H(CCHN) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -M6E C24 N5 SINGLE n 1.443 0.0100 1.443 0.0100 -M6E C23 O5 DOUBLE n 1.235 0.0158 1.235 0.0158 -M6E N5 C23 SINGLE n 1.345 0.0158 1.345 0.0158 -M6E C23 N4 SINGLE n 1.399 0.0142 1.399 0.0142 -M6E C22 N3 DOUBLE n 1.318 0.0103 1.318 0.0103 -M6E N4 C22 SINGLE n 1.361 0.0133 1.361 0.0133 -M6E C22 N2 SINGLE n 1.331 0.0100 1.331 0.0100 -M6E C18 C19 SINGLE n 1.509 0.0200 1.509 0.0200 -M6E C17 C18 SINGLE n 1.509 0.0200 1.509 0.0200 -M6E C19 C20 SINGLE n 1.514 0.0200 1.514 0.0200 -M6E C16 C17 SINGLE n 1.514 0.0200 1.514 0.0200 -M6E N2 C21 SINGLE n 1.456 0.0136 1.456 0.0136 -M6E C16 C15 SINGLE n 1.517 0.0143 1.517 0.0143 -M6E C15 N1 SINGLE n 1.455 0.0131 1.455 0.0131 -M6E C20 C21 SINGLE n 1.517 0.0143 1.517 0.0143 -M6E N1 C14 SINGLE n 1.340 0.0141 1.340 0.0141 -M6E C14 O4 DOUBLE n 1.210 0.0102 1.210 0.0102 -M6E C14 O3 SINGLE n 1.347 0.0100 1.347 0.0100 -M6E C26 C27 TRIPLE n 1.171 0.0134 1.171 0.0134 -M6E C25 C26 SINGLE n 1.462 0.0100 1.462 0.0100 -M6E O6 C25 SINGLE n 1.418 0.0110 1.418 0.0110 -M6E O3 C3 SINGLE n 1.459 0.0134 1.459 0.0134 -M6E C2 C33 SINGLE n 1.531 0.0104 1.531 0.0104 -M6E C3 C2 SINGLE n 1.536 0.0100 1.536 0.0100 -M6E C3 C4 SINGLE n 1.537 0.0114 1.537 0.0114 -M6E C5 O6 SINGLE n 1.439 0.0183 1.439 0.0183 -M6E C4 C5 SINGLE n 1.533 0.0100 1.533 0.0100 -M6E C6 C5 SINGLE n 1.547 0.0100 1.547 0.0100 -M6E C2 C1 SINGLE n 1.521 0.0200 1.521 0.0200 -M6E C4 C34 SINGLE n 1.534 0.0118 1.534 0.0118 -M6E C6 C35 SINGLE n 1.520 0.0101 1.520 0.0101 -M6E C6 O7 SINGLE n 1.437 0.0141 1.437 0.0141 -M6E C7 C6 SINGLE n 1.533 0.0100 1.533 0.0100 -M6E C1 O1 DOUBLE n 1.203 0.0150 1.203 0.0150 -M6E C1 O2 SINGLE n 1.343 0.0132 1.343 0.0132 -M6E C8 C7 SINGLE n 1.535 0.0100 1.535 0.0100 -M6E O2 C13 SINGLE n 1.454 0.0123 1.454 0.0123 -M6E C8 C36 SINGLE n 1.528 0.0100 1.528 0.0100 -M6E C9 C8 SINGLE n 1.531 0.0100 1.531 0.0100 -M6E C28 C29 SINGLE n 1.520 0.0136 1.520 0.0136 -M6E C13 C31 SINGLE n 1.519 0.0116 1.519 0.0116 -M6E C13 C12 SINGLE n 1.548 0.0100 1.548 0.0100 -M6E O8 C9 SINGLE n 1.438 0.0100 1.438 0.0100 -M6E C28 O8 SINGLE n 1.429 0.0100 1.429 0.0100 -M6E C12 C38 SINGLE n 1.522 0.0100 1.522 0.0100 -M6E C31 C32 SINGLE n 1.511 0.0200 1.511 0.0200 -M6E C12 C11 SINGLE n 1.537 0.0100 1.537 0.0100 -M6E C11 C10 SINGLE n 1.530 0.0100 1.530 0.0100 -M6E C11 O9 SINGLE n 1.437 0.0151 1.437 0.0151 -M6E C10 C9 SINGLE n 1.530 0.0100 1.530 0.0100 -M6E O9 C28 SINGLE n 1.429 0.0100 1.429 0.0100 -M6E C28 C30 SINGLE n 1.520 0.0136 1.520 0.0136 -M6E C12 O10 SINGLE n 1.441 0.0113 1.441 0.0113 -M6E C10 C37 SINGLE n 1.526 0.0100 1.526 0.0100 -M6E C24 H1 SINGLE n 1.089 0.0100 0.971 0.0198 -M6E C24 H2 SINGLE n 1.089 0.0100 0.971 0.0198 -M6E C24 H3 SINGLE n 1.089 0.0100 0.971 0.0198 -M6E N5 H4 SINGLE n 1.016 0.0100 0.894 0.0200 -M6E N4 H5 SINGLE n 1.016 0.0100 0.878 0.0200 -M6E N3 H6 SINGLE n 1.016 0.0100 0.879 0.0200 -M6E N3 H68 SINGLE n 1.016 0.0100 0.879 0.0200 -M6E N2 H7 SINGLE n 1.016 0.0100 0.872 0.0200 -M6E C16 H8 SINGLE n 1.089 0.0100 0.981 0.0160 -M6E C16 H9 SINGLE n 1.089 0.0100 0.981 0.0160 -M6E C15 H10 SINGLE n 1.089 0.0100 0.981 0.0152 -M6E C15 H11 SINGLE n 1.089 0.0100 0.981 0.0152 -M6E N1 H12 SINGLE n 1.016 0.0100 0.872 0.0200 -M6E C3 H13 SINGLE n 1.089 0.0100 0.991 0.0106 -M6E C4 H14 SINGLE n 1.089 0.0100 0.988 0.0186 -M6E C34 H15 SINGLE n 1.089 0.0100 0.973 0.0146 -M6E C34 H16 SINGLE n 1.089 0.0100 0.973 0.0146 -M6E C34 H17 SINGLE n 1.089 0.0100 0.973 0.0146 -M6E C2 H18 SINGLE n 1.089 0.0100 0.979 0.0200 -M6E C33 H19 SINGLE n 1.089 0.0100 0.973 0.0141 -M6E C33 H20 SINGLE n 1.089 0.0100 0.973 0.0141 -M6E C33 H21 SINGLE n 1.089 0.0100 0.973 0.0141 -M6E C13 H22 SINGLE n 1.089 0.0100 0.990 0.0148 -M6E C31 H23 SINGLE n 1.089 0.0100 0.981 0.0160 -M6E C31 H24 SINGLE n 1.089 0.0100 0.981 0.0160 -M6E C32 H25 SINGLE n 1.089 0.0100 0.973 0.0157 -M6E C32 H26 SINGLE n 1.089 0.0100 0.973 0.0157 -M6E C32 H27 SINGLE n 1.089 0.0100 0.973 0.0157 -M6E O10 H28 SINGLE n 0.970 0.0120 0.848 0.0200 -M6E C38 H29 SINGLE n 1.089 0.0100 0.973 0.0146 -M6E C38 H30 SINGLE n 1.089 0.0100 0.973 0.0146 -M6E C38 H31 SINGLE n 1.089 0.0100 0.973 0.0146 -M6E C11 H32 SINGLE n 1.089 0.0100 0.989 0.0172 -M6E C10 H33 SINGLE n 1.089 0.0100 0.988 0.0159 -M6E C37 H34 SINGLE n 1.089 0.0100 0.971 0.0171 -M6E C37 H35 SINGLE n 1.089 0.0100 0.971 0.0171 -M6E C37 H36 SINGLE n 1.089 0.0100 0.971 0.0171 -M6E C29 H37 SINGLE n 1.089 0.0100 0.972 0.0169 -M6E C29 H38 SINGLE n 1.089 0.0100 0.972 0.0169 -M6E C29 H39 SINGLE n 1.089 0.0100 0.972 0.0169 -M6E C30 H40 SINGLE n 1.089 0.0100 0.972 0.0169 -M6E C30 H41 SINGLE n 1.089 0.0100 0.972 0.0169 -M6E C30 H42 SINGLE n 1.089 0.0100 0.972 0.0169 -M6E C9 H43 SINGLE n 1.089 0.0100 1.000 0.0100 -M6E C8 H44 SINGLE n 1.089 0.0100 0.991 0.0104 -M6E C36 H45 SINGLE n 1.089 0.0100 0.973 0.0146 -M6E C36 H46 SINGLE n 1.089 0.0100 0.973 0.0146 -M6E C36 H47 SINGLE n 1.089 0.0100 0.973 0.0146 -M6E C7 H48 SINGLE n 1.089 0.0100 0.981 0.0160 -M6E C7 H49 SINGLE n 1.089 0.0100 0.981 0.0160 -M6E O7 H50 SINGLE n 0.970 0.0120 0.848 0.0200 -M6E C35 H51 SINGLE n 1.089 0.0100 0.972 0.0148 -M6E C35 H52 SINGLE n 1.089 0.0100 0.972 0.0148 -M6E C35 H53 SINGLE n 1.089 0.0100 0.972 0.0148 -M6E C5 H54 SINGLE n 1.089 0.0100 0.992 0.0184 -M6E C25 H55 SINGLE n 1.089 0.0100 0.985 0.0100 -M6E C25 H56 SINGLE n 1.089 0.0100 0.985 0.0100 -M6E C27 H57 SINGLE n 1.048 0.0100 0.950 0.0200 -M6E C17 H58 SINGLE n 1.089 0.0100 0.981 0.0163 -M6E C17 H59 SINGLE n 1.089 0.0100 0.981 0.0163 -M6E C18 H60 SINGLE n 1.089 0.0100 0.981 0.0163 -M6E C18 H61 SINGLE n 1.089 0.0100 0.981 0.0163 -M6E C19 H62 SINGLE n 1.089 0.0100 0.981 0.0163 -M6E C19 H63 SINGLE n 1.089 0.0100 0.981 0.0163 -M6E C20 H64 SINGLE n 1.089 0.0100 0.981 0.0160 -M6E C20 H65 SINGLE n 1.089 0.0100 0.981 0.0160 -M6E C21 H66 SINGLE n 1.089 0.0100 0.981 0.0152 -M6E C21 H67 SINGLE n 1.089 0.0100 0.981 0.0152 +M6E C24 N5 SINGLE n 1.446 0.0100 1.446 0.0100 +M6E C23 O5 DOUBLE n 1.219 0.0160 1.219 0.0160 +M6E N5 C23 SINGLE n 1.345 0.0130 1.345 0.0130 +M6E C23 N4 SINGLE n 1.393 0.0135 1.393 0.0135 +M6E C22 N3 DOUBLE n 1.321 0.0100 1.321 0.0100 +M6E N4 C22 SINGLE n 1.380 0.0100 1.380 0.0100 +M6E C22 N2 SINGLE n 1.326 0.0100 1.326 0.0100 +M6E C18 C19 SINGLE n 1.523 0.0122 1.523 0.0122 +M6E C17 C18 SINGLE n 1.523 0.0122 1.523 0.0122 +M6E C19 C20 SINGLE n 1.525 0.0102 1.525 0.0102 +M6E C16 C17 SINGLE n 1.525 0.0102 1.525 0.0102 +M6E N2 C21 SINGLE n 1.467 0.0100 1.467 0.0100 +M6E C16 C15 SINGLE n 1.521 0.0200 1.521 0.0200 +M6E C15 N1 SINGLE n 1.464 0.0100 1.464 0.0100 +M6E C20 C21 SINGLE n 1.521 0.0200 1.521 0.0200 +M6E N1 C14 SINGLE n 1.346 0.0125 1.346 0.0125 +M6E C14 O4 DOUBLE n 1.217 0.0100 1.217 0.0100 +M6E C14 O3 SINGLE n 1.360 0.0192 1.360 0.0192 +M6E C26 C27 TRIPLE n 1.177 0.0139 1.177 0.0139 +M6E C25 C26 SINGLE n 1.468 0.0100 1.468 0.0100 +M6E O6 C25 SINGLE n 1.421 0.0111 1.421 0.0111 +M6E O3 C3 SINGLE n 1.463 0.0131 1.463 0.0131 +M6E C2 C33 SINGLE n 1.523 0.0200 1.523 0.0200 +M6E C3 C2 SINGLE n 1.534 0.0120 1.534 0.0120 +M6E C3 C4 SINGLE n 1.532 0.0100 1.532 0.0100 +M6E C5 O6 SINGLE n 1.423 0.0100 1.423 0.0100 +M6E C4 C5 SINGLE n 1.539 0.0190 1.539 0.0190 +M6E C6 C5 SINGLE n 1.543 0.0100 1.543 0.0100 +M6E C2 C1 SINGLE n 1.517 0.0100 1.517 0.0100 +M6E C4 C34 SINGLE n 1.526 0.0167 1.526 0.0167 +M6E C6 C35 SINGLE n 1.520 0.0156 1.520 0.0156 +M6E C6 O7 SINGLE n 1.441 0.0145 1.441 0.0145 +M6E C7 C6 SINGLE n 1.535 0.0100 1.535 0.0100 +M6E C1 O1 DOUBLE n 1.204 0.0100 1.204 0.0100 +M6E C1 O2 SINGLE n 1.345 0.0130 1.345 0.0130 +M6E C8 C7 SINGLE n 1.526 0.0130 1.526 0.0130 +M6E O2 C13 SINGLE n 1.455 0.0121 1.455 0.0121 +M6E C8 C36 SINGLE n 1.529 0.0100 1.529 0.0100 +M6E C9 C8 SINGLE n 1.531 0.0100 1.531 0.0100 +M6E C28 C29 SINGLE n 1.516 0.0100 1.516 0.0100 +M6E C13 C31 SINGLE n 1.521 0.0100 1.521 0.0100 +M6E C13 C12 SINGLE n 1.545 0.0100 1.545 0.0100 +M6E O8 C9 SINGLE n 1.439 0.0100 1.439 0.0100 +M6E C28 O8 SINGLE n 1.429 0.0100 1.429 0.0100 +M6E C12 C38 SINGLE n 1.520 0.0156 1.520 0.0156 +M6E C31 C32 SINGLE n 1.511 0.0200 1.511 0.0200 +M6E C12 C11 SINGLE n 1.540 0.0100 1.540 0.0100 +M6E C11 C10 SINGLE n 1.532 0.0116 1.532 0.0116 +M6E C11 O9 SINGLE n 1.435 0.0119 1.435 0.0119 +M6E C10 C9 SINGLE n 1.532 0.0105 1.532 0.0105 +M6E O9 C28 SINGLE n 1.429 0.0100 1.429 0.0100 +M6E C28 C30 SINGLE n 1.516 0.0100 1.516 0.0100 +M6E C12 O10 SINGLE n 1.436 0.0159 1.436 0.0159 +M6E C10 C37 SINGLE n 1.532 0.0100 1.532 0.0100 +M6E C24 H1 SINGLE n 1.092 0.0100 0.970 0.0200 +M6E C24 H2 SINGLE n 1.092 0.0100 0.970 0.0200 +M6E C24 H3 SINGLE n 1.092 0.0100 0.970 0.0200 +M6E N5 H4 SINGLE n 1.013 0.0120 0.866 0.0200 +M6E N4 H5 SINGLE n 1.013 0.0120 0.873 0.0182 +M6E N3 H6 SINGLE n 1.013 0.0120 0.884 0.0200 +M6E N3 H68 SINGLE n 1.013 0.0120 0.884 0.0200 +M6E N2 H7 SINGLE n 1.013 0.0120 0.871 0.0200 +M6E C16 H8 SINGLE n 1.092 0.0100 0.982 0.0161 +M6E C16 H9 SINGLE n 1.092 0.0100 0.982 0.0161 +M6E C15 H10 SINGLE n 1.092 0.0100 0.979 0.0175 +M6E C15 H11 SINGLE n 1.092 0.0100 0.979 0.0175 +M6E N1 H12 SINGLE n 1.013 0.0120 0.871 0.0200 +M6E C3 H13 SINGLE n 1.092 0.0100 0.991 0.0101 +M6E C4 H14 SINGLE n 1.092 0.0100 0.992 0.0178 +M6E C34 H15 SINGLE n 1.092 0.0100 0.972 0.0156 +M6E C34 H16 SINGLE n 1.092 0.0100 0.972 0.0156 +M6E C34 H17 SINGLE n 1.092 0.0100 0.972 0.0156 +M6E C2 H18 SINGLE n 1.092 0.0100 0.997 0.0100 +M6E C33 H19 SINGLE n 1.092 0.0100 0.972 0.0148 +M6E C33 H20 SINGLE n 1.092 0.0100 0.972 0.0148 +M6E C33 H21 SINGLE n 1.092 0.0100 0.972 0.0148 +M6E C13 H22 SINGLE n 1.092 0.0100 0.993 0.0200 +M6E C31 H23 SINGLE n 1.092 0.0100 0.980 0.0118 +M6E C31 H24 SINGLE n 1.092 0.0100 0.980 0.0118 +M6E C32 H25 SINGLE n 1.092 0.0100 0.976 0.0140 +M6E C32 H26 SINGLE n 1.092 0.0100 0.976 0.0140 +M6E C32 H27 SINGLE n 1.092 0.0100 0.976 0.0140 +M6E O10 H28 SINGLE n 0.972 0.0180 0.838 0.0200 +M6E C38 H29 SINGLE n 1.092 0.0100 0.975 0.0146 +M6E C38 H30 SINGLE n 1.092 0.0100 0.975 0.0146 +M6E C38 H31 SINGLE n 1.092 0.0100 0.975 0.0146 +M6E C11 H32 SINGLE n 1.092 0.0100 0.989 0.0174 +M6E C10 H33 SINGLE n 1.092 0.0100 0.983 0.0117 +M6E C37 H34 SINGLE n 1.092 0.0100 0.972 0.0143 +M6E C37 H35 SINGLE n 1.092 0.0100 0.972 0.0143 +M6E C37 H36 SINGLE n 1.092 0.0100 0.972 0.0143 +M6E C29 H37 SINGLE n 1.092 0.0100 0.972 0.0162 +M6E C29 H38 SINGLE n 1.092 0.0100 0.972 0.0162 +M6E C29 H39 SINGLE n 1.092 0.0100 0.972 0.0162 +M6E C30 H40 SINGLE n 1.092 0.0100 0.972 0.0162 +M6E C30 H41 SINGLE n 1.092 0.0100 0.972 0.0162 +M6E C30 H42 SINGLE n 1.092 0.0100 0.972 0.0162 +M6E C9 H43 SINGLE n 1.092 0.0100 0.987 0.0111 +M6E C8 H44 SINGLE n 1.092 0.0100 0.994 0.0151 +M6E C36 H45 SINGLE n 1.092 0.0100 0.972 0.0156 +M6E C36 H46 SINGLE n 1.092 0.0100 0.972 0.0156 +M6E C36 H47 SINGLE n 1.092 0.0100 0.972 0.0156 +M6E C7 H48 SINGLE n 1.092 0.0100 0.979 0.0102 +M6E C7 H49 SINGLE n 1.092 0.0100 0.979 0.0102 +M6E O7 H50 SINGLE n 0.972 0.0180 0.838 0.0200 +M6E C35 H51 SINGLE n 1.092 0.0100 0.975 0.0146 +M6E C35 H52 SINGLE n 1.092 0.0100 0.975 0.0146 +M6E C35 H53 SINGLE n 1.092 0.0100 0.975 0.0146 +M6E C5 H54 SINGLE n 1.092 0.0100 0.985 0.0100 +M6E C25 H55 SINGLE n 1.092 0.0100 0.980 0.0185 +M6E C25 H56 SINGLE n 1.092 0.0100 0.980 0.0185 +M6E C27 H57 SINGLE n 1.044 0.0220 0.953 0.0200 +M6E C17 H58 SINGLE n 1.092 0.0100 0.982 0.0163 +M6E C17 H59 SINGLE n 1.092 0.0100 0.982 0.0163 +M6E C18 H60 SINGLE n 1.092 0.0100 0.982 0.0163 +M6E C18 H61 SINGLE n 1.092 0.0100 0.982 0.0163 +M6E C19 H62 SINGLE n 1.092 0.0100 0.982 0.0163 +M6E C19 H63 SINGLE n 1.092 0.0100 0.982 0.0163 +M6E C20 H64 SINGLE n 1.092 0.0100 0.982 0.0161 +M6E C20 H65 SINGLE n 1.092 0.0100 0.982 0.0161 +M6E C21 H66 SINGLE n 1.092 0.0100 0.979 0.0175 +M6E C21 H67 SINGLE n 1.092 0.0100 0.979 0.0175 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -281,234 +408,235 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -M6E N5 C24 H1 110.997 1.85 -M6E N5 C24 H2 110.997 1.85 -M6E N5 C24 H3 110.997 1.85 -M6E H1 C24 H2 109.279 1.79 -M6E H1 C24 H3 109.279 1.79 -M6E H2 C24 H3 109.279 1.79 -M6E C24 N5 C23 121.744 2.00 -M6E C24 N5 H4 118.977 1.50 -M6E C23 N5 H4 119.279 2.29 -M6E O5 C23 N5 122.453 1.50 -M6E O5 C23 N4 119.777 1.77 -M6E N5 C23 N4 117.770 1.50 -M6E C23 N4 C22 127.642 3.00 -M6E C23 N4 H5 115.946 2.37 -M6E C22 N4 H5 116.412 1.80 -M6E N3 C22 N4 120.375 2.74 -M6E N3 C22 N2 121.095 1.50 -M6E N4 C22 N2 118.530 3.00 -M6E C22 N3 H6 119.689 1.50 -M6E C22 N3 H68 119.689 1.50 -M6E H6 N3 H68 120.621 2.09 -M6E C22 N2 C21 124.700 1.50 -M6E C22 N2 H7 117.447 2.01 -M6E C21 N2 H7 117.853 1.50 -M6E C17 C16 C15 113.159 3.00 -M6E C17 C16 H8 109.041 1.50 -M6E C17 C16 H9 109.041 1.50 -M6E C15 C16 H8 108.956 1.50 -M6E C15 C16 H9 108.956 1.50 -M6E H8 C16 H9 107.927 1.57 -M6E C16 C15 N1 112.766 1.50 -M6E C16 C15 H10 109.197 1.51 -M6E C16 C15 H11 109.197 1.51 -M6E N1 C15 H10 109.015 1.50 -M6E N1 C15 H11 109.015 1.50 -M6E H10 C15 H11 107.877 1.50 -M6E C15 N1 C14 121.872 1.50 -M6E C15 N1 H12 118.828 1.50 -M6E C14 N1 H12 119.301 1.50 -M6E N1 C14 O4 124.619 1.50 -M6E N1 C14 O3 110.098 1.50 -M6E O4 C14 O3 125.285 1.50 -M6E C14 O3 C3 116.876 1.50 -M6E O3 C3 C2 106.864 2.42 -M6E O3 C3 C4 107.304 1.57 -M6E O3 C3 H13 109.221 1.50 -M6E C2 C3 C4 116.131 2.20 -M6E C2 C3 H13 107.902 1.50 -M6E C4 C3 H13 108.887 1.50 -M6E C3 C4 C5 112.308 2.04 -M6E C3 C4 C34 110.589 1.50 -M6E C3 C4 H14 107.580 1.50 -M6E C5 C4 C34 111.475 1.50 -M6E C5 C4 H14 107.173 1.50 -M6E C34 C4 H14 107.070 1.50 -M6E C4 C34 H15 109.455 1.50 -M6E C4 C34 H16 109.455 1.50 -M6E C4 C34 H17 109.455 1.50 -M6E H15 C34 H16 109.411 1.50 -M6E H15 C34 H17 109.411 1.50 -M6E H16 C34 H17 109.411 1.50 -M6E C33 C2 C3 112.124 1.77 -M6E C33 C2 C1 110.113 2.62 -M6E C33 C2 H18 109.059 1.50 -M6E C3 C2 C1 110.587 2.32 -M6E C3 C2 H18 107.398 1.50 -M6E C1 C2 H18 107.456 2.04 -M6E C2 C33 H19 109.532 1.50 -M6E C2 C33 H20 109.532 1.50 -M6E C2 C33 H21 109.532 1.50 -M6E H19 C33 H20 109.411 1.50 -M6E H19 C33 H21 109.411 1.50 -M6E H20 C33 H21 109.411 1.50 -M6E C2 C1 O1 123.936 2.15 -M6E C2 C1 O2 111.965 1.81 -M6E O1 C1 O2 124.099 2.59 -M6E C1 O2 C13 117.944 1.50 -M6E O2 C13 C31 107.570 1.96 -M6E O2 C13 C12 108.239 1.94 -M6E O2 C13 H22 109.221 1.50 -M6E C31 C13 C12 115.251 1.66 -M6E C31 C13 H22 108.603 1.50 -M6E C12 C13 H22 107.911 1.50 -M6E C13 C31 C32 113.852 1.50 -M6E C13 C31 H23 108.468 1.50 -M6E C13 C31 H24 108.468 1.50 -M6E C32 C31 H23 108.955 1.50 -M6E C32 C31 H24 108.955 1.50 -M6E H23 C31 H24 107.797 1.50 -M6E C31 C32 H25 109.517 1.50 -M6E C31 C32 H26 109.517 1.50 -M6E C31 C32 H27 109.517 1.50 -M6E H25 C32 H26 109.380 1.50 -M6E H25 C32 H27 109.380 1.50 -M6E H26 C32 H27 109.380 1.50 -M6E C13 C12 C38 111.214 1.72 -M6E C13 C12 C11 113.198 2.74 -M6E C13 C12 O10 107.749 2.75 -M6E C38 C12 C11 111.120 1.50 -M6E C38 C12 O10 107.541 2.05 -M6E C11 C12 O10 108.026 1.61 -M6E C12 O10 H28 109.626 3.00 -M6E C12 C38 H29 109.614 1.50 -M6E C12 C38 H30 109.614 1.50 -M6E C12 C38 H31 109.614 1.50 -M6E H29 C38 H30 109.387 1.50 -M6E H29 C38 H31 109.387 1.50 -M6E H30 C38 H31 109.387 1.50 -M6E C12 C11 C10 111.163 2.25 -M6E C12 C11 O9 106.906 1.50 -M6E C12 C11 H32 108.115 1.50 -M6E C10 C11 O9 110.400 1.50 -M6E C10 C11 H32 108.255 1.50 -M6E O9 C11 H32 108.995 1.50 -M6E C11 C10 C9 111.124 1.57 -M6E C11 C10 C37 112.224 1.57 -M6E C11 C10 H33 107.888 1.50 -M6E C9 C10 C37 112.224 1.57 -M6E C9 C10 H33 107.888 1.50 -M6E C37 C10 H33 107.856 1.50 -M6E C10 C37 H34 110.552 1.95 -M6E C10 C37 H35 110.552 1.95 -M6E C10 C37 H36 110.552 1.95 -M6E H34 C37 H35 109.342 1.50 -M6E H34 C37 H36 109.342 1.50 -M6E H35 C37 H36 109.342 1.50 -M6E C11 O9 C28 114.100 1.50 -M6E C29 C28 O8 108.688 3.00 -M6E C29 C28 O9 108.688 3.00 -M6E C29 C28 C30 113.181 1.50 -M6E O8 C28 O9 109.620 1.50 -M6E O8 C28 C30 108.688 3.00 -M6E O9 C28 C30 108.688 3.00 -M6E C28 C29 H37 109.412 1.50 -M6E C28 C29 H38 109.412 1.50 -M6E C28 C29 H39 109.412 1.50 -M6E H37 C29 H38 109.505 1.50 -M6E H37 C29 H39 109.505 1.50 -M6E H38 C29 H39 109.505 1.50 -M6E C28 C30 H40 109.412 1.50 -M6E C28 C30 H41 109.412 1.50 -M6E C28 C30 H42 109.412 1.50 -M6E H40 C30 H41 109.505 1.50 -M6E H40 C30 H42 109.505 1.50 -M6E H41 C30 H42 109.505 1.50 -M6E C9 O8 C28 114.100 1.50 -M6E C8 C9 O8 108.001 2.29 -M6E C8 C9 C10 116.428 1.50 -M6E C8 C9 H43 107.839 1.50 -M6E O8 C9 C10 110.400 1.50 -M6E O8 C9 H43 108.995 1.50 -M6E C10 C9 H43 108.255 1.50 -M6E C7 C8 C36 110.825 1.87 -M6E C7 C8 C9 111.617 2.15 -M6E C7 C8 H44 106.844 1.50 -M6E C36 C8 C9 109.364 1.50 -M6E C36 C8 H44 107.831 1.50 -M6E C9 C8 H44 107.587 1.50 -M6E C8 C36 H45 109.476 1.50 -M6E C8 C36 H46 109.476 1.50 -M6E C8 C36 H47 109.476 1.50 -M6E H45 C36 H46 109.356 1.50 -M6E H45 C36 H47 109.356 1.50 -M6E H46 C36 H47 109.356 1.50 -M6E C6 C7 C8 111.094 2.85 -M6E C6 C7 H48 108.201 1.50 -M6E C6 C7 H49 108.201 1.50 -M6E C8 C7 H48 108.303 1.50 -M6E C8 C7 H49 108.303 1.50 -M6E H48 C7 H49 107.715 1.50 -M6E C5 C6 C35 111.297 1.84 -M6E C5 C6 O7 107.804 2.98 -M6E C5 C6 C7 111.264 1.50 -M6E C35 C6 O7 109.714 1.50 -M6E C35 C6 C7 111.119 1.58 -M6E O7 C6 C7 107.760 2.12 -M6E C6 O7 H50 109.053 1.50 -M6E C6 C35 H51 109.470 1.50 -M6E C6 C35 H52 109.470 1.50 -M6E C6 C35 H53 109.470 1.50 -M6E H51 C35 H52 109.441 1.50 -M6E H51 C35 H53 109.441 1.50 -M6E H52 C35 H53 109.441 1.50 -M6E O6 C5 C4 109.862 2.13 -M6E O6 C5 C6 109.482 3.00 -M6E O6 C5 H54 108.915 1.50 -M6E C4 C5 C6 111.094 2.85 -M6E C4 C5 H54 108.131 1.50 -M6E C6 C5 H54 107.955 1.50 -M6E C25 O6 C5 114.178 1.50 -M6E C26 C25 O6 111.929 1.50 -M6E C26 C25 H55 109.570 1.50 -M6E C26 C25 H56 109.570 1.50 -M6E O6 C25 H55 109.361 1.50 -M6E O6 C25 H56 109.361 1.50 -M6E H55 C25 H56 108.277 1.50 -M6E C27 C26 C25 177.445 1.50 -M6E C26 C27 H57 179.396 1.50 -M6E C18 C17 C16 113.853 2.32 -M6E C18 C17 H58 108.698 1.50 -M6E C18 C17 H59 108.698 1.50 -M6E C16 C17 H58 108.806 1.50 -M6E C16 C17 H59 108.806 1.50 -M6E H58 C17 H59 107.646 1.50 -M6E C19 C18 C17 114.243 1.69 -M6E C19 C18 H60 108.698 1.50 -M6E C19 C18 H61 108.698 1.50 -M6E C17 C18 H60 108.698 1.50 -M6E C17 C18 H61 108.698 1.50 -M6E H60 C18 H61 107.646 1.50 -M6E C18 C19 C20 113.853 2.32 -M6E C18 C19 H62 108.698 1.50 -M6E C18 C19 H63 108.698 1.50 -M6E C20 C19 H62 108.806 1.50 -M6E C20 C19 H63 108.806 1.50 -M6E H62 C19 H63 107.646 1.50 -M6E C19 C20 C21 113.159 3.00 -M6E C19 C20 H64 109.041 1.50 -M6E C19 C20 H65 109.041 1.50 -M6E C21 C20 H64 108.956 1.50 -M6E C21 C20 H65 108.956 1.50 -M6E H64 C20 H65 107.927 1.57 -M6E N2 C21 C20 112.382 2.90 -M6E N2 C21 H66 109.183 1.50 -M6E N2 C21 H67 109.183 1.50 -M6E C20 C21 H66 109.197 1.51 -M6E C20 C21 H67 109.197 1.51 -M6E H66 C21 H67 107.877 1.50 +M6E N5 C24 H1 110.442 3.00 +M6E N5 C24 H2 110.442 3.00 +M6E N5 C24 H3 110.442 3.00 +M6E H1 C24 H2 109.325 3.00 +M6E H1 C24 H3 109.325 3.00 +M6E H2 C24 H3 109.325 3.00 +M6E C24 N5 C23 121.500 3.00 +M6E C24 N5 H4 119.006 2.04 +M6E C23 N5 H4 119.494 3.00 +M6E O5 C23 N5 122.213 1.50 +M6E O5 C23 N4 119.765 3.00 +M6E N5 C23 N4 118.022 2.69 +M6E C23 N4 C22 127.614 3.00 +M6E C23 N4 H5 115.862 3.00 +M6E C22 N4 H5 116.524 3.00 +M6E N3 C22 N4 121.251 3.00 +M6E N3 C22 N2 123.900 2.52 +M6E N4 C22 N2 114.849 1.50 +M6E C22 N3 H6 119.635 1.50 +M6E C22 N3 H68 119.635 1.50 +M6E H6 N3 H68 120.731 3.00 +M6E C22 N2 C21 125.309 2.48 +M6E C22 N2 H7 116.777 2.02 +M6E C21 N2 H7 117.915 2.37 +M6E C17 C16 C15 113.186 3.00 +M6E C17 C16 H8 108.993 1.92 +M6E C17 C16 H9 108.993 1.92 +M6E C15 C16 H8 108.991 1.50 +M6E C15 C16 H9 108.991 1.50 +M6E H8 C16 H9 107.958 2.23 +M6E C16 C15 N1 112.629 1.63 +M6E C16 C15 H10 109.172 2.35 +M6E C16 C15 H11 109.172 2.35 +M6E N1 C15 H10 109.114 1.50 +M6E N1 C15 H11 109.114 1.50 +M6E H10 C15 H11 107.932 1.94 +M6E C15 N1 C14 122.240 1.82 +M6E C15 N1 H12 118.738 1.50 +M6E C14 N1 H12 119.022 3.00 +M6E N1 C14 O4 124.636 1.50 +M6E N1 C14 O3 110.027 1.50 +M6E O4 C14 O3 125.337 1.68 +M6E C14 O3 C3 116.784 1.50 +M6E O3 C3 C2 107.170 3.00 +M6E O3 C3 C4 107.515 3.00 +M6E O3 C3 H13 109.256 2.18 +M6E C2 C3 C4 116.400 3.00 +M6E C2 C3 H13 108.461 1.50 +M6E C4 C3 H13 108.755 1.50 +M6E C3 C4 C5 112.576 3.00 +M6E C3 C4 C34 111.102 1.50 +M6E C3 C4 H14 107.320 1.50 +M6E C5 C4 C34 111.417 2.14 +M6E C5 C4 H14 107.193 1.50 +M6E C34 C4 H14 107.213 1.50 +M6E C4 C34 H15 109.508 1.50 +M6E C4 C34 H16 109.508 1.50 +M6E C4 C34 H17 109.508 1.50 +M6E H15 C34 H16 109.390 1.50 +M6E H15 C34 H17 109.390 1.50 +M6E H16 C34 H17 109.390 1.50 +M6E C33 C2 C3 111.352 1.50 +M6E C33 C2 C1 108.517 2.82 +M6E C33 C2 H18 108.186 1.50 +M6E C3 C2 C1 112.061 1.58 +M6E C3 C2 H18 107.922 1.50 +M6E C1 C2 H18 108.221 1.50 +M6E C2 C33 H19 109.475 1.50 +M6E C2 C33 H20 109.475 1.50 +M6E C2 C33 H21 109.475 1.50 +M6E H19 C33 H20 109.390 1.50 +M6E H19 C33 H21 109.390 1.50 +M6E H20 C33 H21 109.390 1.50 +M6E C2 C1 O1 124.586 1.50 +M6E C2 C1 O2 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+M6E C18 C19 H62 108.648 1.50 +M6E C18 C19 H63 108.648 1.50 +M6E C20 C19 H62 108.819 1.50 +M6E C20 C19 H63 108.819 1.50 +M6E H62 C19 H63 107.566 1.82 +M6E C19 C20 C21 113.186 3.00 +M6E C19 C20 H64 108.993 1.92 +M6E C19 C20 H65 108.993 1.92 +M6E C21 C20 H64 108.991 1.50 +M6E C21 C20 H65 108.991 1.50 +M6E H64 C20 H65 107.958 2.23 +M6E N2 C21 C20 112.275 3.00 +M6E N2 C21 H66 109.193 1.50 +M6E N2 C21 H67 109.193 1.50 +M6E C20 C21 H66 109.172 2.35 +M6E C20 C21 H67 109.172 2.35 +M6E H66 C21 H67 107.932 1.94 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -519,57 +647,56 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -M6E sp2_sp3_1 C23 N5 C24 H1 0.000 10.0 6 -M6E sp2_sp2_23 O4 C14 N1 C15 0.000 5.0 2 -M6E sp2_sp2_25 N1 C14 O3 C3 180.000 5.0 2 -M6E sp3_sp3_88 C2 C3 O3 C14 180.000 10.0 3 -M6E sp3_sp3_109 O3 C3 C4 C5 180.000 10.0 3 -M6E sp3_sp3_100 C33 C2 C3 O3 180.000 10.0 3 -M6E sp3_sp3_139 H15 C34 C4 C3 180.000 10.0 3 -M6E sp3_sp3_121 C3 C4 C5 O6 180.000 10.0 3 -M6E sp3_sp3_91 C3 C2 C33 H19 180.000 10.0 3 -M6E sp2_sp3_19 O1 C1 C2 C33 0.000 10.0 6 -M6E sp2_sp2_27 C2 C1 O2 C13 180.000 5.0 2 -M6E sp2_sp2_3 O5 C23 N5 C24 0.000 5.0 2 -M6E sp3_sp3_178 C31 C13 O2 C1 180.000 10.0 3 -M6E sp3_sp3_208 O2 C13 C31 C32 180.000 10.0 3 -M6E sp3_sp3_217 C38 C12 C13 O2 180.000 10.0 3 -M6E sp3_sp3_235 C13 C31 C32 H25 180.000 10.0 3 -M6E sp3_sp3_265 C13 C12 O10 H28 180.000 10.0 3 -M6E sp3_sp3_226 C13 C12 C38 H29 180.000 10.0 3 -M6E sp3_sp3_244 C10 C11 C12 C13 180.000 10.0 3 -M6E sp3_sp3_5 C37 C10 C11 C12 60.000 10.0 3 -M6E sp3_sp3_254 C12 C11 O9 C28 60.000 10.0 3 -M6E sp3_sp3_268 C11 C10 C37 H34 180.000 10.0 3 -M6E sp3_sp3_14 C37 C10 C9 C8 -60.000 10.0 3 -M6E sp2_sp2_7 O5 C23 N4 C22 0.000 5.0 2 -M6E sp3_sp3_27 C29 C28 O9 C11 180.000 10.0 3 -M6E sp3_sp3_205 C30 C28 C29 H37 -60.000 10.0 3 -M6E sp3_sp3_262 C29 C28 C30 H40 -60.000 10.0 3 -M6E sp3_sp3_23 C29 C28 O8 C9 180.000 10.0 3 -M6E sp3_sp3_20 C8 C9 O8 C28 -60.000 10.0 3 -M6E sp3_sp3_190 C7 C8 C9 O8 180.000 10.0 3 -M6E sp3_sp3_181 H45 C36 C8 C7 180.000 10.0 3 -M6E sp3_sp3_169 C6 C7 C8 C36 180.000 10.0 3 -M6E sp3_sp3_160 C5 C6 C7 C8 180.000 10.0 3 -M6E sp3_sp3_157 C5 C6 O7 H50 180.000 10.0 3 -M6E sp3_sp3_148 H51 C35 C6 C5 180.000 10.0 3 -M6E sp3_sp3_130 O6 C5 C6 C35 180.000 10.0 3 -M6E sp3_sp3_118 C4 C5 O6 C25 180.000 10.0 3 -M6E sp3_sp3_85 C26 C25 O6 C5 180.000 10.0 3 -M6E sp3_sp3_82 C27 C26 C25 O6 180.000 10.0 3 -M6E other_tor_1 C25 C26 C27 H57 180.000 10.0 1 -M6E sp3_sp3_37 C16 C17 C18 C19 180.000 10.0 3 -M6E sp3_sp3_28 C17 C18 C19 C20 180.000 10.0 3 -M6E sp2_sp2_15 N3 C22 N4 C23 0.000 5.0 2 -M6E sp3_sp3_46 C18 C19 C20 C21 180.000 10.0 3 -M6E sp3_sp3_73 C19 C20 C21 N2 180.000 10.0 3 -M6E sp2_sp2_9 N4 C22 N3 H6 180.000 5.0 2 -M6E sp2_sp2_19 N3 C22 N2 C21 0.000 5.0 2 -M6E sp2_sp3_8 C22 N2 C21 C20 120.000 10.0 6 -M6E sp3_sp3_55 C15 C16 C17 C18 180.000 10.0 3 -M6E sp3_sp3_64 N1 C15 C16 C17 180.000 10.0 3 -M6E sp2_sp3_14 C14 N1 C15 C16 120.000 10.0 6 +M6E sp2_sp3_1 C23 N5 C24 H1 0.000 20.0 6 +M6E sp2_sp2_1 O4 C14 N1 C15 0.000 5.0 2 +M6E sp2_sp2_2 N1 C14 O3 C3 180.000 5.0 2 +M6E sp2_sp3_2 C2 C3 O3 C14 180.000 20.0 3 +M6E sp3_sp3_1 O3 C3 C4 C5 180.000 10.0 3 +M6E sp3_sp3_2 C33 C2 C3 O3 180.000 10.0 3 +M6E sp3_sp3_3 H15 C34 C4 C3 180.000 10.0 3 +M6E sp3_sp3_4 C3 C4 C5 O6 180.000 10.0 3 +M6E sp3_sp3_5 C3 C2 C33 H19 180.000 10.0 3 +M6E sp2_sp3_3 O1 C1 C2 C33 0.000 20.0 6 +M6E sp2_sp2_3 C2 C1 O2 C13 180.000 5.0 2 +M6E sp2_sp2_4 O5 C23 N5 C24 0.000 5.0 2 +M6E sp2_sp3_4 C31 C13 O2 C1 180.000 20.0 3 +M6E sp3_sp3_6 O2 C13 C31 C32 180.000 10.0 3 +M6E sp3_sp3_7 C38 C12 C13 O2 180.000 10.0 3 +M6E sp3_sp3_8 C13 C31 C32 H25 180.000 10.0 3 +M6E sp3_sp3_9 C13 C12 O10 H28 180.000 10.0 3 +M6E sp3_sp3_10 C13 C12 C38 H29 180.000 10.0 3 +M6E sp3_sp3_11 C10 C11 C12 C13 180.000 10.0 3 +M6E sp3_sp3_12 C37 C10 C11 C12 60.000 10.0 3 +M6E sp3_sp3_13 C12 C11 O9 C28 60.000 10.0 3 +M6E sp3_sp3_14 C11 C10 C37 H34 180.000 10.0 3 +M6E sp3_sp3_15 C37 C10 C9 C8 -60.000 10.0 3 +M6E sp2_sp2_5 O5 C23 N4 C22 0.000 5.0 2 +M6E sp3_sp3_16 C29 C28 O9 C11 180.000 10.0 3 +M6E sp3_sp3_17 C30 C28 C29 H37 -60.000 10.0 3 +M6E sp3_sp3_18 C29 C28 C30 H40 -60.000 10.0 3 +M6E sp3_sp3_19 C29 C28 O8 C9 180.000 10.0 3 +M6E sp3_sp3_20 C8 C9 O8 C28 -60.000 10.0 3 +M6E sp3_sp3_21 C7 C8 C9 O8 180.000 10.0 3 +M6E sp3_sp3_22 H45 C36 C8 C7 180.000 10.0 3 +M6E sp3_sp3_23 C6 C7 C8 C36 180.000 10.0 3 +M6E sp3_sp3_24 C5 C6 C7 C8 180.000 10.0 3 +M6E sp3_sp3_25 C5 C6 O7 H50 180.000 10.0 3 +M6E sp3_sp3_26 H51 C35 C6 C5 180.000 10.0 3 +M6E sp3_sp3_27 O6 C5 C6 C35 180.000 10.0 3 +M6E sp3_sp3_28 C4 C5 O6 C25 180.000 10.0 3 +M6E sp3_sp3_29 C26 C25 O6 C5 180.000 10.0 3 +M6E sp3_sp3_30 C16 C17 C18 C19 180.000 10.0 3 +M6E sp3_sp3_31 C17 C18 C19 C20 180.000 10.0 3 +M6E sp2_sp2_6 N3 C22 N4 C23 0.000 5.0 2 +M6E sp3_sp3_32 C18 C19 C20 C21 180.000 10.0 3 +M6E sp3_sp3_33 C19 C20 C21 N2 180.000 10.0 3 +M6E sp2_sp2_7 N4 C22 N3 H6 180.000 5.0 2 +M6E sp2_sp2_8 N3 C22 N2 C21 0.000 5.0 2 +M6E sp2_sp3_5 C22 N2 C21 C20 120.000 20.0 6 +M6E sp3_sp3_34 C15 C16 C17 C18 180.000 10.0 3 +M6E sp3_sp3_35 N1 C15 C16 C17 180.000 10.0 3 +M6E sp2_sp3_6 C14 N1 C15 C16 120.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -578,78 +705,95 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -M6E chir_1 C3 O3 C2 C4 positive -M6E chir_2 C4 C5 C3 C34 positive -M6E chir_3 C2 C1 C3 C33 negative -M6E chir_4 C13 O2 C12 C31 negative -M6E chir_5 C12 O10 C11 C13 negative -M6E chir_6 C11 O9 C12 C10 negative -M6E chir_7 C10 C11 C9 C37 positive -M6E chir_8 C28 O9 O8 C29 both -M6E chir_9 C9 O8 C10 C8 positive -M6E chir_10 C8 C9 C7 C36 negative -M6E chir_11 C6 O7 C5 C7 negative -M6E chir_12 C5 O6 C6 C4 negative +M6E chir_1 C3 O3 C2 C4 positive +M6E chir_2 C4 C5 C3 C34 positive +M6E chir_3 C2 C1 C3 C33 negative +M6E chir_4 C13 O2 C12 C31 negative +M6E chir_5 C12 O10 C11 C13 negative +M6E chir_6 C11 O9 C12 C10 negative +M6E chir_7 C10 C11 C9 C37 positive +M6E chir_8 C9 O8 C10 C8 positive +M6E chir_9 C8 C9 C7 C36 negative +M6E chir_10 C6 O7 C5 C7 negative +M6E chir_11 C5 O6 C6 C4 negative +M6E chir_12 C28 O9 O8 C29 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -M6E plan-1 C23 0.020 -M6E plan-1 C24 0.020 -M6E plan-1 H4 0.020 -M6E plan-1 N5 0.020 -M6E plan-2 C23 0.020 -M6E plan-2 N4 0.020 -M6E plan-2 N5 0.020 -M6E plan-2 O5 0.020 -M6E plan-3 C22 0.020 -M6E plan-3 C23 0.020 -M6E plan-3 H5 0.020 -M6E plan-3 N4 0.020 -M6E plan-4 C22 0.020 -M6E plan-4 N2 0.020 -M6E plan-4 N3 0.020 -M6E plan-4 N4 0.020 -M6E plan-5 C22 0.020 -M6E plan-5 H6 0.020 -M6E plan-5 H68 0.020 -M6E plan-5 N3 0.020 -M6E plan-6 C21 0.020 -M6E plan-6 C22 0.020 -M6E plan-6 H7 0.020 -M6E plan-6 N2 0.020 -M6E plan-7 C14 0.020 -M6E plan-7 C15 0.020 -M6E plan-7 H12 0.020 -M6E plan-7 N1 0.020 -M6E plan-8 C14 0.020 -M6E plan-8 N1 0.020 -M6E plan-8 O3 0.020 -M6E plan-8 O4 0.020 -M6E plan-9 C1 0.020 -M6E plan-9 C2 0.020 -M6E plan-9 O1 0.020 -M6E plan-9 O2 0.020 +M6E plan-1 C23 0.020 +M6E plan-1 C24 0.020 +M6E plan-1 H4 0.020 +M6E plan-1 N5 0.020 +M6E plan-2 C23 0.020 +M6E plan-2 N4 0.020 +M6E plan-2 N5 0.020 +M6E plan-2 O5 0.020 +M6E plan-3 C22 0.020 +M6E plan-3 C23 0.020 +M6E plan-3 H5 0.020 +M6E plan-3 N4 0.020 +M6E plan-4 C22 0.020 +M6E plan-4 N2 0.020 +M6E plan-4 N3 0.020 +M6E plan-4 N4 0.020 +M6E plan-5 C22 0.020 +M6E plan-5 H6 0.020 +M6E plan-5 H68 0.020 +M6E plan-5 N3 0.020 +M6E plan-6 C21 0.020 +M6E plan-6 C22 0.020 +M6E plan-6 H7 0.020 +M6E plan-6 N2 0.020 +M6E plan-7 C14 0.020 +M6E plan-7 C15 0.020 +M6E plan-7 H12 0.020 +M6E plan-7 N1 0.020 +M6E plan-8 C14 0.020 +M6E plan-8 N1 0.020 +M6E plan-8 O3 0.020 +M6E plan-8 O4 0.020 +M6E plan-9 C1 0.020 +M6E plan-9 C2 0.020 +M6E plan-9 O1 0.020 +M6E plan-9 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +M6E ring-1 C11 NO +M6E ring-1 C10 NO +M6E ring-1 O9 NO +M6E ring-1 C28 NO +M6E ring-1 O8 NO +M6E ring-1 C9 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -M6E SMILES ACDLabs 12.01 CNC(N/C(NCCCCCCCNC(=O)OC2C(C(=O)OC(CC)C(O)(C)C1C(C)C(OC(O1)(C)C)C(C)CC(O)(C)C(C2C)OCC#C)C)=N)=O -M6E InChI InChI 1.03 InChI=1S/C38H67N5O10/c1-12-21-49-30-25(5)29(51-35(46)42-20-18-16-14-15-17-19-41-33(39)43-34(45)40-11)26(6)32(44)50-27(13-2)38(10,48)31-24(4)28(52-36(7,8)53-31)23(3)22-37(30,9)47/h1,23-31,47-48H,13-22H2,2-11H3,(H,42,46)(H4,39,40,41,43,45)/t23-,24+,25+,26-,27-,28+,29+,30-,31-,37-,38-/m1/s1 -M6E InChIKey InChI 1.03 AQAYUMFDPSWMFV-BLJMIVIQSA-N -M6E SMILES_CANONICAL CACTVS 3.385 CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCCCCCNC(=N)NC(=O)NC)[C@H](C)[C@@H](OCC#C)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@]1(C)O -M6E SMILES CACTVS 3.385 CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCCCCCNC(=N)NC(=O)NC)[CH](C)[CH](OCC#C)[C](C)(O)C[CH](C)[CH]2OC(C)(C)O[CH]([CH]2C)[C]1(C)O -M6E SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[H]/N=C(/NCCCCCCCNC(=O)O[C@H]1[C@@H]([C@H]([C@](C[C@H]([C@H]2[C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]1C)CC)(C)O)OC(O2)(C)C)C)C)(C)O)OCC#C)C)\NC(=O)NC" -M6E SMILES "OpenEye OEToolkits" 1.9.2 CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC(=O)NCCCCCCCNC(=N)NC(=O)NC)C)OCC#C)(C)O)C)OC(O2)(C)C)C)(C)O +M6E SMILES ACDLabs 12.01 "CNC(N/C(NCCCCCCCNC(=O)OC2C(C(=O)OC(CC)C(O)(C)C1C(C)C(OC(O1)(C)C)C(C)CC(O)(C)C(C2C)OCC#C)C)=N)=O" +M6E InChI InChI 1.03 +;InChI=1S/C38H67N5O10/c1-12-21-49-30-25(5)29(51-35(46)42-20-18-16-14-15-17-19-41-33(39)43-34(45)40-11)26(6)32(44)50-27(13-2)38(10,48)31-24(4)28(52-36(7,8)53-31)23(3)22-37(30,9)47/h1,23-31,47-48H,13-22H2,2-11H3,(H,42,46)(H4,39,40,41,43,45)/t23-,24+,25+,26-,27-,28+,29+,30-,31-,37-,38-/m1/s1 +; +M6E InChIKey InChI 1.03 AQAYUMFDPSWMFV-BLJMIVIQSA-N +M6E SMILES_CANONICAL CACTVS 3.385 "CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCCCCCNC(=N)NC(=O)NC)[C@H](C)[C@@H](OCC#C)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@]1(C)O" +M6E SMILES CACTVS 3.385 "CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCCCCCNC(=N)NC(=O)NC)[CH](C)[CH](OCC#C)[C](C)(O)C[CH](C)[CH]2OC(C)(C)O[CH]([CH]2C)[C]1(C)O" +M6E SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[H]/N=C(/NCCCCCCCNC(=O)O[C@H]1[C@@H]([C@H]([C@](C[C@H]([C@H]2[C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]1C)CC)(C)O)OC(O2)(C)C)C)C)(C)O)OCC#C)C)\NC(=O)NC" +M6E SMILES "OpenEye OEToolkits" 1.9.2 "CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC(=O)NCCCCCCCNC(=N)NC(=O)NC)C)OCC#C)(C)O)C)OC(O2)(C)C)C)(C)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -M6E acedrg 243 "dictionary generator" -M6E acedrg_database 11 "data source" -M6E rdkit 2017.03.2 "Chemoinformatics tool" -M6E refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +M6E acedrg 326 "dictionary generator" +M6E acedrg_database 12 "data source" +M6E rdkit 2023.03.3 "Chemoinformatics tool" +M6E servalcat 0.4.120 'optimization tool' diff --git a/m/M6F.cif b/m/M6F.cif index 58a541e67..832a8ff8e 100644 --- a/m/M6F.cif +++ b/m/M6F.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,233 +7,342 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -M6F M6F "(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,10,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-6-(prop-2-yn-1-yloxy)oxacyclotetradecan-4-yl {3-[N'-(methylcarbamoyl)carbamimidamido]propyl}carbamate" NON-POLYMER 102 46 . -# +M6F M6F "(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,10,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-6-(prop-2-yn-1-yloxy)oxacyclotetradecan-4-yl {3-[N'-(methylcarbamoyl)carbamimidamido]propyl}carbamate" NON-POLYMER 102 46 . + data_comp_M6F -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -M6F N1 N NH1 0 -20.284 1.880 -30.605 -M6F C2 C CH1 0 -23.730 4.591 -31.763 -M6F C3 C CH1 0 -23.371 3.105 -31.956 -M6F O4 O O 0 -20.852 2.105 -32.787 -M6F C5 C CH1 0 -24.219 0.700 -32.296 -M6F O1 O O 0 -24.753 5.248 -33.840 -M6F C1 C C 0 -24.896 4.996 -32.669 -M6F C29 C CH3 0 -22.535 5.520 -32.012 -M6F O3 O O2 0 -22.199 2.860 -31.102 -M6F C14 C C 0 -21.094 2.268 -31.610 -M6F C15 C CH2 0 -19.020 1.190 -30.837 -M6F C16 C CH2 0 -19.216 -0.283 -31.140 -M6F C17 C CH2 0 -19.729 -1.074 -29.949 -M6F N2 N NH1 0 -20.011 -2.458 -30.320 -M6F C18 C C 0 -20.509 -3.396 -29.506 -M6F N3 N NH2 1 -20.785 -3.136 -28.238 -M6F N4 N NH1 0 -20.743 -4.666 -29.973 -M6F C19 C C 0 -20.549 -5.230 -31.249 -M6F O5 O O 0 -20.093 -4.526 -32.160 -M6F N5 N NH1 0 -20.872 -6.532 -31.431 -M6F C20 C CH3 0 -20.708 -7.196 -32.702 -M6F O2 O O2 0 -26.068 4.985 -31.997 -M6F C13 C CH1 0 -27.243 5.695 -32.532 -M6F C27 C CH2 0 -27.575 6.771 -31.501 -M6F C28 C CH3 0 -26.591 7.918 -31.488 -M6F C12 C CT 0 -28.355 4.648 -32.848 -M6F O10 O OH1 0 -29.503 5.405 -33.339 -M6F C34 C CH3 0 -28.792 3.894 -31.591 -M6F C11 C CH1 0 -27.882 3.677 -33.960 -M6F O9 O OH1 0 -27.704 4.438 -35.164 -M6F O8 O OH1 0 -26.892 2.039 -35.916 -M6F C9 C CH1 0 -27.991 1.430 -35.237 -M6F C10 C CH1 0 -28.729 2.435 -34.303 -M6F C33 C CH3 0 -30.117 2.793 -34.865 -M6F C8 C CH1 0 -27.473 0.126 -34.583 -M6F C32 C CH3 0 -28.631 -0.793 -34.209 -M6F C7 C CH2 0 -26.526 0.325 -33.378 -M6F C6 C CT 0 -25.009 0.449 -33.614 -M6F O7 O OH1 0 -24.797 1.596 -34.455 -M6F C31 C CH3 0 -24.472 -0.793 -34.316 -M6F C4 C CH1 0 -24.451 2.057 -31.597 -M6F C30 C CH3 0 -24.607 1.927 -30.070 -M6F O6 O O2 0 -24.523 -0.418 -31.416 -M6F C21 C CH2 0 -23.399 -1.159 -30.964 -M6F C22 C CSP 0 -23.784 -2.196 -30.009 -M6F C23 C CSP 0 -24.113 -2.989 -29.212 -M6F H1 H H 0 -20.519 2.044 -29.779 -M6F H2 H H 0 -24.024 4.703 -30.836 -M6F H3 H H 0 -23.126 2.990 -32.908 -M6F H4 H H 0 -23.257 0.658 -32.530 -M6F H5 H H 0 -21.949 5.512 -31.236 -M6F H6 H H 0 -22.851 6.427 -32.167 -M6F H7 H H 0 -22.042 5.212 -32.793 -M6F H8 H H 0 -18.457 1.283 -30.039 -M6F H9 H H 0 -18.550 1.617 -31.585 -M6F H10 H H 0 -18.363 -0.665 -31.431 -M6F H11 H H 0 -19.849 -0.376 -31.880 -M6F H12 H H 0 -20.548 -0.656 -29.607 -M6F H13 H H 0 -19.059 -1.060 -29.233 -M6F H14 H H 0 -19.839 -2.691 -31.141 -M6F H15 H H 0 -21.115 -3.767 -27.722 -M6F H56 H H 0 -20.638 -2.338 -27.908 -M6F H16 H H 0 -21.069 -5.228 -29.382 -M6F H17 H H 0 -21.199 -7.002 -30.744 -M6F H18 H H 0 -19.780 -7.154 -32.987 -M6F H19 H H 0 -21.260 -6.771 -33.378 -M6F H20 H H 0 -20.969 -8.129 -32.631 -M6F H21 H H 0 -27.025 6.158 -33.379 -M6F H22 H H 0 -27.589 6.361 -30.610 -M6F H23 H H 0 -28.469 7.126 -31.681 -M6F H24 H H 0 -26.910 8.613 -30.886 -M6F H25 H H 0 -26.506 8.283 -32.386 -M6F H26 H H 0 -25.724 7.600 -31.185 -M6F H27 H H 0 -29.985 5.679 -32.696 -M6F H28 H H 0 -28.966 4.519 -30.869 -M6F H29 H H 0 -28.090 3.279 -31.319 -M6F H30 H H 0 -29.604 3.393 -31.775 -M6F H31 H H 0 -26.989 3.346 -33.692 -M6F H32 H H 0 -26.892 4.670 -35.244 -M6F H33 H H 0 -27.173 2.546 -36.535 -M6F H34 H H 0 -28.635 1.155 -35.938 -M6F H35 H H 0 -28.893 1.958 -33.458 -M6F H36 H H 0 -30.640 3.246 -34.183 -M6F H37 H H 0 -30.581 1.980 -35.130 -M6F H38 H H 0 -30.021 3.374 -35.639 -M6F H39 H H 0 -26.964 -0.341 -35.288 -M6F H40 H H 0 -28.287 -1.672 -33.972 -M6F H41 H H 0 -29.238 -0.880 -34.965 -M6F H42 H H 0 -29.112 -0.420 -33.451 -M6F H43 H H 0 -26.662 -0.434 -32.772 -M6F H44 H H 0 -26.816 1.121 -32.896 -M6F H45 H H 0 -23.976 1.640 -34.670 -M6F H46 H H 0 -23.509 -0.850 -34.199 -M6F H47 H H 0 -24.676 -0.743 -35.264 -M6F H48 H H 0 -24.890 -1.585 -33.937 -M6F H49 H H 0 -25.308 2.407 -31.924 -M6F H50 H H 0 -24.596 2.810 -29.665 -M6F H51 H H 0 -23.875 1.399 -29.706 -M6F H52 H H 0 -25.453 1.492 -29.865 -M6F H53 H H 0 -22.757 -0.545 -30.538 -M6F H54 H H 0 -22.955 -1.576 -31.738 -M6F H55 H H 0 -24.373 -3.625 -28.554 +M6F N1 N1 N NH1 0 -20.226 1.875 -30.924 +M6F C2 C1 C CH1 0 -23.725 4.718 -31.807 +M6F C3 C2 C CH1 0 -23.413 3.216 -32.049 +M6F O4 O1 O O 0 -20.889 2.256 -33.073 +M6F C5 C3 C CH1 0 -24.200 0.726 -32.460 +M6F O1 O2 O O 0 -24.875 5.504 -33.783 +M6F C1 C4 C C 0 -24.925 5.199 -32.616 +M6F C29 C5 C CH3 0 -22.529 5.650 -32.113 +M6F O3 O3 O O 0 -22.217 2.854 -31.252 +M6F C14 C6 C C 0 -21.075 2.348 -31.870 +M6F C15 C7 C CH2 0 -19.029 1.076 -31.217 +M6F C16 C8 C CH2 0 -19.327 -0.415 -31.266 +M6F C17 C9 C CH2 0 -19.468 -1.098 -29.912 +M6F N2 N2 N NH1 0 -19.909 -2.497 -30.050 +M6F C18 C10 C C 0 -20.747 -3.191 -29.271 +M6F N3 N3 N NH2 1 -21.289 -2.769 -28.133 +M6F N4 N4 N NH1 0 -21.043 -4.486 -29.683 +M6F C19 C11 C C 0 -20.653 -5.278 -30.776 +M6F O5 O4 O O 0 -19.893 -4.777 -31.596 +M6F N5 N5 N NH1 0 -21.118 -6.550 -30.879 +M6F C20 C12 C CH3 0 -20.808 -7.498 -31.931 +M6F O2 O5 O O 0 -26.044 5.223 -31.849 +M6F C13 C13 C CH1 0 -27.346 5.737 -32.297 +M6F C27 C14 C CH2 0 -27.655 6.821 -31.261 +M6F C28 C15 C CH3 0 -27.082 8.207 -31.504 +M6F C12 C16 C CT 0 -28.306 4.530 -32.565 +M6F O10 O6 O OH1 0 -29.617 5.074 -32.813 +M6F C34 C17 C CH3 0 -28.422 3.613 -31.336 +M6F C11 C18 C CH1 0 -27.949 3.743 -33.872 +M6F O9 O7 O OH1 0 -27.999 4.613 -35.032 +M6F O8 O8 O OH1 0 -26.873 2.217 -36.014 +M6F C9 C19 C CH1 0 -27.965 1.542 -35.381 +M6F C10 C20 C CH1 0 -28.735 2.443 -34.365 +M6F C33 C21 C CH3 0 -30.166 2.718 -34.873 +M6F C8 C22 C CH1 0 -27.358 0.168 -34.966 +M6F C32 C23 C CH3 0 -28.453 -0.907 -34.814 +M6F C7 C24 C CH2 0 -26.406 0.186 -33.739 +M6F C6 C25 C CT 0 -24.882 0.475 -33.849 +M6F O7 O9 O OH1 0 -24.621 1.599 -34.740 +M6F C31 C26 C CH3 0 -24.131 -0.628 -34.629 +M6F C4 C27 C CH1 0 -24.486 2.142 -31.740 +M6F C30 C28 C CH3 0 -24.797 2.014 -30.221 +M6F O6 O10 O O2 0 -24.527 -0.377 -31.599 +M6F C21 C29 C CH2 0 -23.464 -1.196 -31.101 +M6F C22 C30 C CSP 0 -23.984 -2.274 -30.251 +M6F C23 C31 C CSP 0 -24.403 -3.138 -29.571 +M6F H1 H1 H H 0 -20.398 2.061 -30.089 +M6F H2 H2 H H 0 -23.944 4.828 -30.841 +M6F H3 H3 H H 0 -23.187 3.133 -33.011 +M6F H4 H4 H H 0 -23.228 0.686 -32.616 +M6F H5 H5 H H 0 -21.778 5.424 -31.537 +M6F H6 H6 H H 0 -22.789 6.573 -31.953 +M6F H7 H7 H H 0 -22.264 5.548 -33.043 +M6F H8 H8 H H 0 -18.654 1.358 -32.077 +M6F H9 H9 H H 0 -18.352 1.254 -30.531 +M6F H10 H10 H H 0 -18.613 -0.860 -31.767 +M6F H11 H11 H H 0 -20.154 -0.552 -31.772 +M6F H12 H12 H H 0 -20.116 -0.606 -29.369 +M6F H13 H13 H H 0 -18.606 -1.076 -29.447 +M6F H14 H14 H H 0 -19.549 -2.931 -30.714 +M6F H15 H15 H H 0 -21.861 -3.283 -27.695 +M6F H56 H56 H H 0 -21.068 -1.987 -27.793 +M6F H16 H16 H H 0 -21.594 -4.906 -29.152 +M6F H17 H17 H H 0 -21.653 -6.827 -30.256 +M6F H18 H18 H H 0 -20.231 -7.115 -32.609 +M6F H19 H19 H H 0 -21.629 -7.791 -32.356 +M6F H20 H20 H H 0 -20.365 -8.272 -31.551 +M6F H21 H21 H H 0 -27.225 6.214 -33.158 +M6F H22 H22 H H 0 -27.338 6.514 -30.386 +M6F H23 H23 H H 0 -28.627 6.924 -31.201 +M6F H24 H24 H H 0 -27.346 8.802 -30.777 +M6F H25 H25 H H 0 -27.423 8.559 -32.349 +M6F H26 H26 H H 0 -26.108 8.158 -31.544 +M6F H27 H27 H H 0 -30.009 5.297 -32.100 +M6F H28 H28 H H 0 -28.617 4.136 -30.536 +M6F H29 H29 H H 0 -27.587 3.127 -31.201 +M6F H30 H30 H H 0 -29.145 2.973 -31.461 +M6F H31 H31 H H 0 -26.993 3.487 -33.785 +M6F H32 H32 H H 0 -27.257 5.045 -35.120 +M6F H33 H33 H H 0 -27.151 2.800 -36.593 +M6F H34 H34 H H 0 -28.604 1.343 -36.117 +M6F H35 H35 H H 0 -28.861 1.887 -33.557 +M6F H36 H36 H H 0 -30.657 3.232 -34.213 +M6F H37 H37 H H 0 -30.628 1.875 -35.023 +M6F H38 H38 H H 0 -30.131 3.218 -35.707 +M6F H39 H39 H H 0 -26.811 -0.123 -35.733 +M6F H40 H40 H H 0 -28.043 -1.773 -34.645 +M6F H41 H41 H H 0 -28.978 -0.960 -35.632 +M6F H42 H42 H H 0 -29.037 -0.678 -34.071 +M6F H43 H43 H H 0 -26.484 -0.689 -33.304 +M6F H44 H44 H H 0 -26.774 0.824 -33.095 +M6F H45 H45 H H 0 -25.093 2.263 -34.533 +M6F H46 H46 H H 0 -24.218 -1.479 -34.160 +M6F H47 H47 H H 0 -23.186 -0.396 -34.705 +M6F H48 H48 H H 0 -24.506 -0.714 -35.525 +M6F H49 H49 H H 0 -25.326 2.477 -32.145 +M6F H50 H50 H H 0 -24.956 2.892 -29.834 +M6F H51 H51 H H 0 -24.046 1.594 -29.769 +M6F H52 H52 H H 0 -25.592 1.469 -30.098 +M6F H53 H53 H H 0 -22.842 -0.642 -30.580 +M6F H54 H54 H H 0 -22.970 -1.585 -31.855 +M6F H55 H55 H H 0 -24.742 -3.838 -29.019 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +M6F N1 N(CCHH)(COO)(H) +M6F C2 C(CCHO)(CH3)(COO)(H) +M6F C3 C(CCCH)2(OC)(H) +M6F O4 O(CNO) +M6F C5 C(CCCH)(CCCO)(OC)(H) +M6F O1 O(CCO) +M6F C1 C(CCCH)(OC)(O) +M6F C29 C(CCCH)(H)3 +M6F O3 O(CCCH)(CNO) +M6F C14 C(NCH)(OC)(O) +M6F C15 C(CCHH)(NCH)(H)2 +M6F C16 C(CHHN)2(H)2 +M6F C17 C(CCHH)(NCH)(H)2 +M6F N2 N(CCHH)(CNN)(H) +M6F C18 C(NCH)2(NHH) +M6F N3 N(CNN)(H)2 +M6F N4 N(CNN)(CNO)(H) +M6F C19 C(NCH)2(O) +M6F O5 O(CNN) +M6F N5 N(CH3)(CNO)(H) +M6F C20 C(NCH)(H)3 +M6F O2 O(CCCH)(CCO) +M6F C13 C(CCCO)(CCHH)(OC)(H) +M6F C27 C(CCHO)(CH3)(H)2 +M6F C28 C(CCHH)(H)3 +M6F C12 C(CCHO)2(CH3)(OH) +M6F O10 O(CC3)(H) +M6F C34 C(CCCO)(H)3 +M6F C11 C(CCCH)(CCCO)(OH)(H) +M6F O9 O(CCCH)(H) +M6F O8 O(CCCH)(H) +M6F C9 C(CCCH)2(OH)(H) +M6F C10 C(CCHO)2(CH3)(H) +M6F C33 C(CCCH)(H)3 +M6F C8 C(CCHH)(CCHO)(CH3)(H) +M6F C32 C(CCCH)(H)3 +M6F C7 C(CCCH)(CCCO)(H)2 +M6F C6 C(CCHH)(CCHO)(CH3)(OH) +M6F O7 O(CC3)(H) +M6F C31 C(CCCO)(H)3 +M6F C4 C(CCHO)2(CH3)(H) +M6F C30 C(CCCH)(H)3 +M6F O6 O(CCCH)(CCHH) +M6F C21 C(CC)(OC)(H)2 +M6F C22 C(CHHO)(CH) +M6F C23 C(CC)(H) +M6F H1 H(NCC) +M6F H2 H(CC3) +M6F H3 H(CCCO) +M6F H4 H(CCCO) +M6F H5 H(CCHH) +M6F H6 H(CCHH) +M6F H7 H(CCHH) +M6F H8 H(CCHN) +M6F H9 H(CCHN) +M6F H10 H(CCCH) +M6F H11 H(CCCH) +M6F H12 H(CCHN) +M6F H13 H(CCHN) +M6F H14 H(NCC) +M6F H15 H(NCH) +M6F H56 H(NCH) +M6F H16 H(NCC) +M6F H17 H(NCC) +M6F H18 H(CHHN) +M6F H19 H(CHHN) +M6F H20 H(CHHN) +M6F H21 H(CCCO) +M6F H22 H(CCCH) +M6F H23 H(CCCH) +M6F H24 H(CCHH) +M6F H25 H(CCHH) +M6F H26 H(CCHH) +M6F H27 H(OC) +M6F H28 H(CCHH) +M6F H29 H(CCHH) +M6F H30 H(CCHH) +M6F H31 H(CCCO) +M6F H32 H(OC) +M6F H33 H(OC) +M6F H34 H(CCCO) +M6F H35 H(CC3) +M6F H36 H(CCHH) +M6F H37 H(CCHH) +M6F H38 H(CCHH) +M6F H39 H(CC3) +M6F H40 H(CCHH) +M6F H41 H(CCHH) +M6F H42 H(CCHH) +M6F H43 H(CCCH) +M6F H44 H(CCCH) +M6F H45 H(OC) +M6F H46 H(CCHH) +M6F H47 H(CCHH) +M6F H48 H(CCHH) +M6F H49 H(CC3) +M6F H50 H(CCHH) +M6F H51 H(CCHH) +M6F H52 H(CCHH) +M6F H53 H(CCHO) +M6F H54 H(CCHO) +M6F H55 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -M6F O8 C9 SINGLE n 1.424 0.0199 1.424 0.0199 -M6F C9 C8 SINGLE n 1.539 0.0128 1.539 0.0128 -M6F C9 C10 SINGLE n 1.542 0.0135 1.542 0.0135 -M6F C6 C31 SINGLE n 1.520 0.0101 1.520 0.0101 -M6F C6 O7 SINGLE n 1.437 0.0141 1.437 0.0141 -M6F C11 O9 SINGLE n 1.424 0.0199 1.424 0.0199 -M6F C8 C32 SINGLE n 1.521 0.0151 1.521 0.0151 -M6F C8 C7 SINGLE n 1.537 0.0100 1.537 0.0100 -M6F C10 C33 SINGLE n 1.534 0.0118 1.534 0.0118 -M6F C7 C6 SINGLE n 1.533 0.0100 1.533 0.0100 -M6F C5 C6 SINGLE n 1.547 0.0100 1.547 0.0100 -M6F C11 C10 SINGLE n 1.533 0.0100 1.533 0.0100 -M6F C12 C11 SINGLE n 1.540 0.0100 1.540 0.0100 -M6F O1 C1 DOUBLE n 1.203 0.0150 1.203 0.0150 -M6F C5 C4 SINGLE n 1.533 0.0100 1.533 0.0100 -M6F C5 O6 SINGLE n 1.439 0.0183 1.439 0.0183 -M6F O4 C14 DOUBLE n 1.210 0.0102 1.210 0.0102 -M6F C12 O10 SINGLE n 1.450 0.0200 1.450 0.0200 -M6F C13 C12 SINGLE n 1.540 0.0166 1.540 0.0166 -M6F C12 C34 SINGLE n 1.522 0.0137 1.522 0.0137 -M6F C3 C4 SINGLE n 1.537 0.0114 1.537 0.0114 -M6F C4 C30 SINGLE n 1.534 0.0118 1.534 0.0118 -M6F O2 C13 SINGLE n 1.464 0.0150 1.464 0.0150 -M6F C13 C27 SINGLE n 1.524 0.0107 1.524 0.0107 -M6F C1 O2 SINGLE n 1.343 0.0132 1.343 0.0132 -M6F C2 C1 SINGLE n 1.521 0.0200 1.521 0.0200 -M6F O6 C21 SINGLE n 1.418 0.0110 1.418 0.0110 -M6F C2 C3 SINGLE n 1.536 0.0100 1.536 0.0100 -M6F C3 O3 SINGLE n 1.459 0.0134 1.459 0.0134 -M6F C21 C22 SINGLE n 1.462 0.0100 1.462 0.0100 -M6F O3 C14 SINGLE n 1.347 0.0100 1.347 0.0100 -M6F N1 C14 SINGLE n 1.340 0.0141 1.340 0.0141 -M6F C2 C29 SINGLE n 1.531 0.0104 1.531 0.0104 -M6F C22 C23 TRIPLE n 1.171 0.0134 1.171 0.0134 -M6F C27 C28 SINGLE n 1.511 0.0200 1.511 0.0200 -M6F C15 C16 SINGLE n 1.517 0.0117 1.517 0.0117 -M6F N1 C15 SINGLE n 1.455 0.0131 1.455 0.0131 -M6F C16 C17 SINGLE n 1.517 0.0117 1.517 0.0117 -M6F N5 C20 SINGLE n 1.443 0.0100 1.443 0.0100 -M6F C19 O5 DOUBLE n 1.235 0.0158 1.235 0.0158 -M6F C19 N5 SINGLE n 1.345 0.0158 1.345 0.0158 -M6F N4 C19 SINGLE n 1.399 0.0142 1.399 0.0142 -M6F C17 N2 SINGLE n 1.456 0.0136 1.456 0.0136 -M6F N2 C18 SINGLE n 1.331 0.0100 1.331 0.0100 -M6F C18 N4 SINGLE n 1.361 0.0133 1.361 0.0133 -M6F C18 N3 DOUBLE n 1.318 0.0103 1.318 0.0103 -M6F N1 H1 SINGLE n 1.016 0.0100 0.872 0.0200 -M6F C2 H2 SINGLE n 1.089 0.0100 0.979 0.0200 -M6F C3 H3 SINGLE n 1.089 0.0100 0.991 0.0106 -M6F C5 H4 SINGLE n 1.089 0.0100 0.992 0.0184 -M6F C29 H5 SINGLE n 1.089 0.0100 0.973 0.0141 -M6F C29 H6 SINGLE n 1.089 0.0100 0.973 0.0141 -M6F C29 H7 SINGLE n 1.089 0.0100 0.973 0.0141 -M6F C15 H8 SINGLE n 1.089 0.0100 0.981 0.0152 -M6F C15 H9 SINGLE n 1.089 0.0100 0.981 0.0152 -M6F C16 H10 SINGLE n 1.089 0.0100 0.979 0.0161 -M6F C16 H11 SINGLE n 1.089 0.0100 0.979 0.0161 -M6F C17 H12 SINGLE n 1.089 0.0100 0.981 0.0152 -M6F C17 H13 SINGLE n 1.089 0.0100 0.981 0.0152 -M6F N2 H14 SINGLE n 1.016 0.0100 0.872 0.0200 -M6F N3 H15 SINGLE n 1.016 0.0100 0.879 0.0200 -M6F N3 H56 SINGLE n 1.016 0.0100 0.879 0.0200 -M6F N4 H16 SINGLE n 1.016 0.0100 0.878 0.0200 -M6F N5 H17 SINGLE n 1.016 0.0100 0.894 0.0200 -M6F C20 H18 SINGLE n 1.089 0.0100 0.971 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SINGLE n 1.092 0.0100 0.979 0.0102 +M6F C7 H44 SINGLE n 1.092 0.0100 0.979 0.0102 +M6F O7 H45 SINGLE n 0.972 0.0180 0.838 0.0200 +M6F C31 H46 SINGLE n 1.092 0.0100 0.975 0.0146 +M6F C31 H47 SINGLE n 1.092 0.0100 0.975 0.0146 +M6F C31 H48 SINGLE n 1.092 0.0100 0.975 0.0146 +M6F C4 H49 SINGLE n 1.092 0.0100 0.992 0.0178 +M6F C30 H50 SINGLE n 1.092 0.0100 0.972 0.0156 +M6F C30 H51 SINGLE n 1.092 0.0100 0.972 0.0156 +M6F C30 H52 SINGLE n 1.092 0.0100 0.972 0.0156 +M6F C21 H53 SINGLE n 1.092 0.0100 0.980 0.0185 +M6F C21 H54 SINGLE n 1.092 0.0100 0.980 0.0185 +M6F C23 H55 SINGLE n 1.044 0.0220 0.953 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -242,192 +350,193 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -M6F C14 N1 C15 121.872 1.50 -M6F C14 N1 H1 119.301 1.50 -M6F C15 N1 H1 118.828 1.50 -M6F C1 C2 C3 110.587 2.32 -M6F C1 C2 C29 110.113 2.62 -M6F C1 C2 H2 107.456 2.04 -M6F C3 C2 C29 112.124 1.77 -M6F C3 C2 H2 107.398 1.50 -M6F C29 C2 H2 109.059 1.50 -M6F C4 C3 C2 116.131 2.20 -M6F C4 C3 O3 107.304 1.57 -M6F C4 C3 H3 108.887 1.50 -M6F C2 C3 O3 106.864 2.42 -M6F C2 C3 H3 107.902 1.50 -M6F O3 C3 H3 109.221 1.50 -M6F C6 C5 C4 111.094 2.85 -M6F C6 C5 O6 109.482 3.00 -M6F C6 C5 H4 107.955 1.50 -M6F C4 C5 O6 109.862 2.13 -M6F C4 C5 H4 108.131 1.50 -M6F O6 C5 H4 108.915 1.50 -M6F O1 C1 O2 124.099 2.59 -M6F O1 C1 C2 123.936 2.15 -M6F O2 C1 C2 111.965 1.81 -M6F C2 C29 H5 109.532 1.50 -M6F C2 C29 H6 109.532 1.50 -M6F C2 C29 H7 109.532 1.50 -M6F H5 C29 H6 109.411 1.50 -M6F H5 C29 H7 109.411 1.50 -M6F H6 C29 H7 109.411 1.50 -M6F C3 O3 C14 116.876 1.50 -M6F O4 C14 O3 125.284 1.50 -M6F O4 C14 N1 124.620 1.50 -M6F O3 C14 N1 110.098 1.50 -M6F C16 C15 N1 112.309 1.89 -M6F C16 C15 H8 109.350 1.50 -M6F C16 C15 H9 109.350 1.50 -M6F N1 C15 H8 109.015 1.50 -M6F N1 C15 H9 109.015 1.50 -M6F H8 C15 H9 107.877 1.50 -M6F C15 C16 C17 113.258 1.75 -M6F C15 C16 H10 108.958 1.50 -M6F C15 C16 H11 108.958 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C12 C13 O2 108.520 1.92 -M6F C12 C13 C27 115.046 1.83 -M6F C12 C13 H21 107.955 1.50 -M6F O2 C13 C27 107.570 1.96 -M6F O2 C13 H21 109.829 2.59 -M6F C27 C13 H21 108.603 1.50 -M6F C13 C27 C28 113.852 1.50 -M6F C13 C27 H22 108.761 1.50 -M6F C13 C27 H23 108.761 1.50 -M6F C28 C27 H22 108.955 1.50 -M6F C28 C27 H23 108.955 1.50 -M6F H22 C27 H23 107.797 1.50 -M6F C27 C28 H24 109.517 1.50 -M6F C27 C28 H25 109.517 1.50 -M6F C27 C28 H26 109.517 1.50 -M6F H24 C28 H25 109.380 1.50 -M6F H24 C28 H26 109.380 1.50 -M6F H25 C28 H26 109.380 1.50 -M6F C11 C12 O10 107.804 2.98 -M6F C11 C12 C13 110.498 2.42 -M6F C11 C12 C34 111.297 1.84 -M6F O10 C12 C13 107.804 2.98 -M6F O10 C12 C34 107.001 2.05 -M6F C13 C12 C34 111.297 1.84 -M6F C12 O10 H27 110.334 1.50 -M6F C12 C34 H28 109.752 1.50 -M6F C12 C34 H29 109.752 1.50 -M6F C12 C34 H30 109.752 1.50 -M6F H28 C34 H29 109.441 1.50 -M6F H28 C34 H30 109.441 1.50 -M6F H29 C34 H30 109.441 1.50 -M6F O9 C11 C10 109.580 2.17 -M6F O9 C11 C12 109.035 2.40 -M6F O9 C11 H31 108.183 1.96 -M6F C10 C11 C12 111.094 2.85 -M6F C10 C11 H31 108.131 1.50 -M6F C12 C11 H31 107.955 1.50 -M6F C11 O9 H32 109.265 3.00 -M6F C9 O8 H33 110.295 3.00 -M6F O8 C9 C8 108.702 3.00 -M6F O8 C9 C10 109.669 1.94 -M6F O8 C9 H34 108.007 1.50 -M6F C8 C9 C10 115.540 1.50 -M6F C8 C9 H34 107.756 1.50 -M6F C10 C9 H34 107.659 1.50 -M6F C9 C10 C33 111.031 1.54 -M6F C9 C10 C11 112.308 2.04 -M6F C9 C10 H35 107.296 1.50 -M6F C33 C10 C11 111.475 1.50 -M6F C33 C10 H35 107.070 1.50 -M6F C11 C10 H35 107.173 1.50 -M6F C10 C33 H36 109.455 1.50 -M6F C10 C33 H37 109.455 1.50 -M6F C10 C33 H38 109.455 1.50 -M6F H36 C33 H37 109.411 1.50 -M6F H36 C33 H38 109.411 1.50 -M6F H37 C33 H38 109.411 1.50 -M6F C9 C8 C32 112.188 1.82 -M6F C9 C8 C7 113.128 1.50 -M6F C9 C8 H39 106.729 1.51 -M6F C32 C8 C7 111.118 1.50 -M6F C32 C8 H39 107.528 1.50 -M6F C7 C8 H39 107.675 1.50 -M6F C8 C32 H40 109.636 1.50 -M6F C8 C32 H41 109.636 1.50 -M6F C8 C32 H42 109.636 1.50 -M6F H40 C32 H41 109.411 1.50 -M6F H40 C32 H42 109.411 1.50 -M6F H41 C32 H42 109.411 1.50 -M6F C8 C7 C6 117.727 1.64 -M6F C8 C7 H43 108.471 1.50 -M6F C8 C7 H44 108.471 1.50 -M6F C6 C7 H43 108.201 1.50 -M6F C6 C7 H44 108.201 1.50 -M6F H43 C7 H44 107.729 1.50 -M6F C31 C6 O7 109.714 1.50 -M6F C31 C6 C7 111.119 1.58 -M6F C31 C6 C5 111.297 1.84 -M6F O7 C6 C7 107.760 2.12 -M6F O7 C6 C5 107.804 2.98 -M6F C7 C6 C5 111.264 1.50 -M6F C6 O7 H45 109.053 1.50 -M6F C6 C31 H46 109.470 1.50 -M6F C6 C31 H47 109.470 1.50 -M6F C6 C31 H48 109.470 1.50 -M6F H46 C31 H47 109.441 1.50 -M6F H46 C31 H48 109.441 1.50 -M6F H47 C31 H48 109.441 1.50 -M6F C5 C4 C3 112.308 2.04 -M6F C5 C4 C30 111.475 1.50 -M6F C5 C4 H49 107.173 1.50 -M6F C3 C4 C30 110.589 1.50 -M6F C3 C4 H49 107.580 1.50 -M6F C30 C4 H49 107.070 1.50 -M6F C4 C30 H50 109.455 1.50 -M6F C4 C30 H51 109.455 1.50 -M6F C4 C30 H52 109.455 1.50 -M6F H50 C30 H51 109.411 1.50 -M6F H50 C30 H52 109.411 1.50 -M6F H51 C30 H52 109.411 1.50 -M6F C5 O6 C21 114.178 1.50 -M6F O6 C21 C22 111.929 1.50 -M6F O6 C21 H53 109.361 1.50 -M6F O6 C21 H54 109.361 1.50 -M6F C22 C21 H53 109.570 1.50 -M6F C22 C21 H54 109.570 1.50 -M6F H53 C21 H54 108.277 1.50 -M6F C21 C22 C23 177.445 1.50 -M6F C22 C23 H55 179.396 1.50 +M6F C14 N1 C15 122.240 1.82 +M6F C14 N1 H1 119.022 3.00 +M6F C15 N1 H1 118.738 1.50 +M6F C1 C2 C3 112.061 1.58 +M6F C1 C2 C29 108.517 2.82 +M6F C1 C2 H2 108.221 1.50 +M6F C3 C2 C29 111.352 1.50 +M6F C3 C2 H2 107.922 1.50 +M6F C29 C2 H2 108.186 1.50 +M6F C4 C3 C2 116.400 3.00 +M6F C4 C3 O3 107.515 3.00 +M6F C4 C3 H3 108.755 1.50 +M6F C2 C3 O3 107.170 3.00 +M6F C2 C3 H3 108.461 1.50 +M6F O3 C3 H3 109.256 2.18 +M6F C6 C5 C4 110.837 3.00 +M6F C6 C5 O6 108.733 2.08 +M6F C6 C5 H4 107.933 1.50 +M6F C4 C5 O6 109.700 3.00 +M6F C4 C5 H4 108.099 1.50 +M6F O6 C5 H4 108.716 2.22 +M6F O1 C1 O2 123.546 2.84 +M6F O1 C1 C2 124.586 1.50 +M6F O2 C1 C2 111.868 1.50 +M6F C2 C29 H5 109.475 1.50 +M6F C2 C29 H6 109.475 1.50 +M6F C2 C29 H7 109.475 1.50 +M6F H5 C29 H6 109.390 1.50 +M6F H5 C29 H7 109.390 1.50 +M6F H6 C29 H7 109.390 1.50 +M6F C3 O3 C14 116.784 1.50 +M6F O4 C14 O3 125.337 1.68 +M6F O4 C14 N1 124.636 1.50 +M6F O3 C14 N1 110.027 1.50 +M6F C16 C15 N1 112.200 2.75 +M6F C16 C15 H8 109.341 1.50 +M6F C16 C15 H9 109.341 1.50 +M6F N1 C15 H8 109.114 1.50 +M6F N1 C15 H9 109.114 1.50 +M6F H8 C15 H9 107.932 1.94 +M6F C15 C16 C17 113.297 3.00 +M6F C15 C16 H10 108.968 1.50 +M6F C15 C16 H11 108.968 1.50 +M6F C17 C16 H10 108.968 1.50 +M6F C17 C16 H11 108.968 1.50 +M6F H10 C16 H11 107.601 2.35 +M6F C16 C17 N2 110.338 1.50 +M6F C16 C17 H12 109.341 1.50 +M6F C16 C17 H13 109.341 1.50 +M6F N2 C17 H12 109.193 1.50 +M6F N2 C17 H13 109.193 1.50 +M6F H12 C17 H13 107.932 1.94 +M6F C17 N2 C18 125.309 2.48 +M6F C17 N2 H14 117.915 2.37 +M6F C18 N2 H14 116.777 2.02 +M6F N2 C18 N4 114.849 1.50 +M6F N2 C18 N3 123.900 2.52 +M6F N4 C18 N3 121.251 3.00 +M6F C18 N3 H15 119.635 1.50 +M6F C18 N3 H56 119.635 1.50 +M6F H15 N3 H56 120.731 3.00 +M6F C19 N4 C18 127.614 3.00 +M6F C19 N4 H16 115.862 3.00 +M6F C18 N4 H16 116.524 3.00 +M6F O5 C19 N5 122.213 1.50 +M6F O5 C19 N4 119.765 3.00 +M6F N5 C19 N4 118.022 2.69 +M6F C20 N5 C19 121.500 3.00 +M6F C20 N5 H17 119.006 2.04 +M6F C19 N5 H17 119.494 3.00 +M6F N5 C20 H18 110.442 3.00 +M6F N5 C20 H19 110.442 3.00 +M6F N5 C20 H20 110.442 3.00 +M6F H18 C20 H19 109.325 3.00 +M6F H18 C20 H20 109.325 3.00 +M6F H19 C20 H20 109.325 3.00 +M6F C13 O2 C1 117.924 1.97 +M6F C12 C13 O2 107.721 1.50 +M6F C12 C13 C27 115.532 3.00 +M6F C12 C13 H21 107.933 1.50 +M6F O2 C13 C27 107.219 3.00 +M6F O2 C13 H21 108.989 1.50 +M6F C27 C13 H21 108.640 2.13 +M6F C13 C27 C28 113.999 3.00 +M6F C13 C27 H22 108.489 1.50 +M6F C13 C27 H23 108.489 1.50 +M6F C28 C27 H22 108.894 2.82 +M6F C28 C27 H23 108.894 2.82 +M6F H22 C27 H23 107.875 1.50 +M6F C27 C28 H24 109.573 1.50 +M6F C27 C28 H25 109.573 1.50 +M6F C27 C28 H26 109.573 1.50 +M6F H24 C28 H25 109.381 1.50 +M6F H24 C28 H26 109.381 1.50 +M6F H25 C28 H26 109.381 1.50 +M6F C11 C12 O10 107.770 3.00 +M6F C11 C12 C13 110.381 3.00 +M6F C11 C12 C34 111.283 2.33 +M6F O10 C12 C13 107.770 3.00 +M6F O10 C12 C34 106.831 1.50 +M6F C13 C12 C34 111.283 2.33 +M6F C12 O10 H27 110.084 1.50 +M6F C12 C34 H28 110.033 1.50 +M6F C12 C34 H29 110.033 1.50 +M6F C12 C34 H30 110.033 1.50 +M6F H28 C34 H29 109.423 1.92 +M6F H28 C34 H30 109.423 1.92 +M6F H29 C34 H30 109.423 1.92 +M6F O9 C11 C10 109.551 3.00 +M6F O9 C11 C12 109.446 2.70 +M6F O9 C11 H31 106.120 1.70 +M6F C10 C11 C12 110.837 3.00 +M6F C10 C11 H31 108.099 1.50 +M6F C12 C11 H31 107.933 1.50 +M6F C11 O9 H32 109.706 1.50 +M6F C9 O8 H33 109.787 3.00 +M6F O8 C9 C8 109.155 3.00 +M6F O8 C9 C10 109.633 3.00 +M6F O8 C9 H34 107.958 1.50 +M6F C8 C9 C10 115.503 3.00 +M6F C8 C9 H34 107.953 1.50 +M6F C10 C9 H34 107.662 1.50 +M6F C9 C10 C33 111.067 2.01 +M6F C9 C10 C11 112.576 3.00 +M6F C9 C10 H35 107.343 1.50 +M6F C33 C10 C11 111.417 2.14 +M6F C33 C10 H35 107.213 1.50 +M6F C11 C10 H35 107.193 1.50 +M6F C10 C33 H36 109.508 1.50 +M6F C10 C33 H37 109.508 1.50 +M6F C10 C33 H38 109.508 1.50 +M6F H36 C33 H37 109.390 1.50 +M6F H36 C33 H38 109.390 1.50 +M6F H37 C33 H38 109.390 1.50 +M6F C9 C8 C32 111.062 3.00 +M6F C9 C8 C7 112.369 1.50 +M6F C9 C8 H39 107.246 1.50 +M6F C32 C8 C7 111.084 3.00 +M6F C32 C8 H39 107.344 1.50 +M6F C7 C8 H39 107.672 1.76 +M6F C8 C32 H40 109.566 1.50 +M6F C8 C32 H41 109.566 1.50 +M6F C8 C32 H42 109.566 1.50 +M6F H40 C32 H41 109.390 1.50 +M6F H40 C32 H42 109.390 1.50 +M6F H41 C32 H42 109.390 1.50 +M6F C8 C7 C6 117.995 2.36 +M6F C8 C7 H43 108.447 1.50 +M6F C8 C7 H44 108.447 1.50 +M6F C6 C7 H43 108.254 1.50 +M6F C6 C7 H44 108.254 1.50 +M6F H43 C7 H44 107.289 1.50 +M6F C31 C6 O7 108.585 3.00 +M6F C31 C6 C7 111.197 2.43 +M6F C31 C6 C5 111.283 2.33 +M6F O7 C6 C7 107.503 3.00 +M6F O7 C6 C5 107.770 3.00 +M6F C7 C6 C5 111.057 2.01 +M6F C6 O7 H45 109.216 1.50 +M6F C6 C31 H46 109.476 1.50 +M6F C6 C31 H47 109.476 1.50 +M6F C6 C31 H48 109.476 1.50 +M6F H46 C31 H47 109.423 1.92 +M6F H46 C31 H48 109.423 1.92 +M6F H47 C31 H48 109.423 1.92 +M6F C5 C4 C3 112.576 3.00 +M6F C5 C4 C30 111.417 2.14 +M6F C5 C4 H49 107.193 1.50 +M6F C3 C4 C30 111.102 1.50 +M6F C3 C4 H49 107.320 1.50 +M6F C30 C4 H49 107.213 1.50 +M6F C4 C30 H50 109.508 1.50 +M6F C4 C30 H51 109.508 1.50 +M6F C4 C30 H52 109.508 1.50 +M6F H50 C30 H51 109.390 1.50 +M6F H50 C30 H52 109.390 1.50 +M6F H51 C30 H52 109.390 1.50 +M6F C5 O6 C21 114.638 1.50 +M6F O6 C21 C22 112.207 2.42 +M6F O6 C21 H53 109.178 1.50 +M6F O6 C21 H54 109.178 1.50 +M6F C22 C21 H53 109.724 1.50 +M6F C22 C21 H54 109.724 1.50 +M6F H53 C21 H54 108.267 1.56 +M6F C21 C22 C23 180.000 3.00 +M6F C22 C23 H55 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -438,49 +547,48 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -M6F sp2_sp3_8 C14 N1 C15 C16 120.000 10.0 6 -M6F sp2_sp2_7 O4 C14 N1 C15 0.000 5.0 2 -M6F sp3_sp3_199 N1 C15 C16 C17 180.000 10.0 3 -M6F sp3_sp3_208 C15 C16 C17 N2 180.000 10.0 3 -M6F sp2_sp3_20 C18 N2 C17 C16 120.000 10.0 6 -M6F sp2_sp2_17 N4 C18 N2 C17 180.000 5.0 2 -M6F sp2_sp2_25 N2 C18 N3 H15 180.000 5.0 2 -M6F sp2_sp2_21 N2 C18 N4 C19 180.000 5.0 2 -M6F sp2_sp2_15 O5 C19 N4 C18 0.000 5.0 2 -M6F sp2_sp2_11 O5 C19 N5 C20 0.000 5.0 2 -M6F sp2_sp3_13 C19 N5 C20 H18 0.000 10.0 6 -M6F sp3_sp3_166 C1 C2 C3 C4 180.000 10.0 3 -M6F sp2_sp3_1 O1 C1 C2 C3 0.000 10.0 6 -M6F sp3_sp3_181 C1 C2 C29 H5 180.000 10.0 3 -M6F sp3_sp3_151 C12 C13 O2 C1 180.000 10.0 3 -M6F sp3_sp3_154 C12 C13 C27 C28 180.000 10.0 3 -M6F sp3_sp3_115 C11 C12 C13 O2 180.000 10.0 3 -M6F sp3_sp3_190 C13 C27 C28 H24 180.000 10.0 3 -M6F sp3_sp3_112 C11 C12 O10 H27 180.000 10.0 3 -M6F sp3_sp3_124 C11 C12 C34 H28 180.000 10.0 3 -M6F sp3_sp3_91 O9 C11 C12 O10 180.000 10.0 3 -M6F sp3_sp3_34 C10 C11 O9 H32 180.000 10.0 3 -M6F sp3_sp3_82 C9 C10 C11 O9 180.000 10.0 3 -M6F sp3_sp3_133 C2 C3 C4 C5 180.000 10.0 3 -M6F sp3_sp3_175 C4 C3 O3 C14 180.000 10.0 3 -M6F sp3_sp3_1 C8 C9 O8 H33 180.000 10.0 3 -M6F sp3_sp3_13 C33 C10 C9 O8 180.000 10.0 3 -M6F sp3_sp3_4 C32 C8 C9 O8 180.000 10.0 3 -M6F sp3_sp3_55 C9 C10 C33 H36 180.000 10.0 3 -M6F sp3_sp3_37 H40 C32 C8 C9 180.000 10.0 3 -M6F sp3_sp3_46 C6 C7 C8 C9 180.000 10.0 3 -M6F sp3_sp3_64 C31 C6 C7 C8 180.000 10.0 3 -M6F sp3_sp3_31 C31 C6 O7 H45 180.000 10.0 3 -M6F sp3_sp3_22 H46 C31 C6 O7 180.000 10.0 3 -M6F sp3_sp3_142 H50 C30 C4 C5 180.000 10.0 3 -M6F sp3_sp3_163 C22 C21 O6 C5 180.000 10.0 3 -M6F sp3_sp3_178 C23 C22 C21 O6 180.000 10.0 3 -M6F other_tor_1 C21 C22 C23 H55 180.000 10.0 1 -M6F sp3_sp3_73 C4 C5 C6 C31 180.000 10.0 3 -M6F sp3_sp3_100 C3 C4 C5 C6 180.000 10.0 3 -M6F sp3_sp3_109 C6 C5 O6 C21 180.000 10.0 3 -M6F sp2_sp2_1 O1 C1 O2 C13 180.000 5.0 2 -M6F sp2_sp2_3 O4 C14 O3 C3 180.000 5.0 2 +M6F sp2_sp3_1 C14 N1 C15 C16 120.000 20.0 6 +M6F sp2_sp2_1 O4 C14 N1 C15 0.000 5.0 2 +M6F sp3_sp3_1 N1 C15 C16 C17 180.000 10.0 3 +M6F sp3_sp3_2 C15 C16 C17 N2 180.000 10.0 3 +M6F sp2_sp3_2 C18 N2 C17 C16 120.000 20.0 6 +M6F sp2_sp2_2 N4 C18 N2 C17 180.000 5.0 2 +M6F sp2_sp2_3 N2 C18 N3 H15 180.000 5.0 2 +M6F sp2_sp2_4 N2 C18 N4 C19 180.000 5.0 2 +M6F sp2_sp2_5 O5 C19 N4 C18 0.000 5.0 2 +M6F sp2_sp2_6 O5 C19 N5 C20 0.000 5.0 2 +M6F sp2_sp3_3 C19 N5 C20 H18 0.000 20.0 6 +M6F sp3_sp3_3 C1 C2 C3 C4 180.000 10.0 3 +M6F sp2_sp3_4 O1 C1 C2 C3 0.000 20.0 6 +M6F sp3_sp3_4 C1 C2 C29 H5 180.000 10.0 3 +M6F sp2_sp3_5 C12 C13 O2 C1 180.000 20.0 3 +M6F sp3_sp3_5 C12 C13 C27 C28 180.000 10.0 3 +M6F sp3_sp3_6 C11 C12 C13 O2 180.000 10.0 3 +M6F sp3_sp3_7 C13 C27 C28 H24 180.000 10.0 3 +M6F sp3_sp3_8 C11 C12 O10 H27 180.000 10.0 3 +M6F sp3_sp3_9 C11 C12 C34 H28 180.000 10.0 3 +M6F sp3_sp3_10 O9 C11 C12 O10 180.000 10.0 3 +M6F sp3_sp3_11 C10 C11 O9 H32 180.000 10.0 3 +M6F sp3_sp3_12 C9 C10 C11 O9 180.000 10.0 3 +M6F sp3_sp3_13 C2 C3 C4 C5 180.000 10.0 3 +M6F sp2_sp3_6 C4 C3 O3 C14 180.000 20.0 3 +M6F sp3_sp3_14 C8 C9 O8 H33 180.000 10.0 3 +M6F sp3_sp3_15 C33 C10 C9 O8 180.000 10.0 3 +M6F sp3_sp3_16 C32 C8 C9 O8 180.000 10.0 3 +M6F sp3_sp3_17 C9 C10 C33 H36 180.000 10.0 3 +M6F sp3_sp3_18 H40 C32 C8 C9 180.000 10.0 3 +M6F sp3_sp3_19 C6 C7 C8 C9 180.000 10.0 3 +M6F sp3_sp3_20 C31 C6 C7 C8 180.000 10.0 3 +M6F sp3_sp3_21 C31 C6 O7 H45 180.000 10.0 3 +M6F sp3_sp3_22 H46 C31 C6 O7 180.000 10.0 3 +M6F sp3_sp3_23 H50 C30 C4 C5 180.000 10.0 3 +M6F sp3_sp3_24 C22 C21 O6 C5 180.000 10.0 3 +M6F sp3_sp3_25 C4 C5 C6 C31 180.000 10.0 3 +M6F sp3_sp3_26 C3 C4 C5 C6 180.000 10.0 3 +M6F sp3_sp3_27 C6 C5 O6 C21 180.000 10.0 3 +M6F sp2_sp2_7 O1 C1 O2 C13 180.000 5.0 2 +M6F sp2_sp2_8 O4 C14 O3 C3 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -489,77 +597,82 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -M6F chir_1 C2 C1 C3 C29 negative -M6F chir_2 C3 O3 C2 C4 positive -M6F chir_3 C5 O6 C6 C4 negative -M6F chir_4 C13 O2 C12 C27 negative -M6F chir_5 C12 O10 C13 C11 positive -M6F chir_6 C11 O9 C12 C10 negative -M6F chir_7 C9 O8 C10 C8 positive -M6F chir_8 C10 C11 C9 C33 positive -M6F chir_9 C8 C9 C7 C32 negative -M6F chir_10 C6 O7 C5 C7 negative -M6F chir_11 C4 C5 C3 C30 positive +M6F chir_1 C2 C1 C3 C29 negative +M6F chir_2 C3 O3 C2 C4 positive +M6F chir_3 C5 O6 C6 C4 negative +M6F chir_4 C13 O2 C12 C27 negative +M6F chir_5 C12 O10 C13 C11 positive +M6F chir_6 C11 O9 C12 C10 negative +M6F chir_7 C9 O8 C10 C8 positive +M6F chir_8 C10 C11 C9 C33 positive +M6F chir_9 C8 C9 C7 C32 negative +M6F chir_10 C6 O7 C5 C7 negative +M6F chir_11 C4 C5 C3 C30 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -M6F plan-1 C14 0.020 -M6F plan-1 C15 0.020 -M6F plan-1 H1 0.020 -M6F plan-1 N1 0.020 -M6F plan-2 C1 0.020 -M6F plan-2 C2 0.020 -M6F plan-2 O1 0.020 -M6F plan-2 O2 0.020 -M6F plan-3 C14 0.020 -M6F plan-3 N1 0.020 -M6F plan-3 O3 0.020 -M6F plan-3 O4 0.020 -M6F plan-4 C17 0.020 -M6F plan-4 C18 0.020 -M6F plan-4 H14 0.020 -M6F plan-4 N2 0.020 -M6F plan-5 C18 0.020 -M6F plan-5 N2 0.020 -M6F plan-5 N3 0.020 -M6F plan-5 N4 0.020 -M6F plan-6 C18 0.020 -M6F plan-6 H15 0.020 -M6F plan-6 H56 0.020 -M6F plan-6 N3 0.020 -M6F plan-7 C18 0.020 -M6F plan-7 C19 0.020 -M6F plan-7 H16 0.020 -M6F plan-7 N4 0.020 -M6F plan-8 C19 0.020 -M6F plan-8 N4 0.020 -M6F plan-8 N5 0.020 -M6F plan-8 O5 0.020 -M6F plan-9 C19 0.020 -M6F plan-9 C20 0.020 -M6F plan-9 H17 0.020 -M6F plan-9 N5 0.020 +M6F plan-1 C14 0.020 +M6F plan-1 C15 0.020 +M6F plan-1 H1 0.020 +M6F plan-1 N1 0.020 +M6F plan-2 C1 0.020 +M6F plan-2 C2 0.020 +M6F plan-2 O1 0.020 +M6F plan-2 O2 0.020 +M6F plan-3 C14 0.020 +M6F plan-3 N1 0.020 +M6F plan-3 O3 0.020 +M6F plan-3 O4 0.020 +M6F plan-4 C17 0.020 +M6F plan-4 C18 0.020 +M6F plan-4 H14 0.020 +M6F plan-4 N2 0.020 +M6F plan-5 C18 0.020 +M6F plan-5 N2 0.020 +M6F plan-5 N3 0.020 +M6F plan-5 N4 0.020 +M6F plan-6 C18 0.020 +M6F plan-6 H15 0.020 +M6F plan-6 H56 0.020 +M6F plan-6 N3 0.020 +M6F plan-7 C18 0.020 +M6F plan-7 C19 0.020 +M6F plan-7 H16 0.020 +M6F plan-7 N4 0.020 +M6F plan-8 C19 0.020 +M6F plan-8 N4 0.020 +M6F plan-8 N5 0.020 +M6F plan-8 O5 0.020 +M6F plan-9 C19 0.020 +M6F plan-9 C20 0.020 +M6F plan-9 H17 0.020 +M6F plan-9 N5 0.020 + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -M6F SMILES ACDLabs 12.01 N(C(=O)OC1C(C(=O)OC(CC)C(C)(O)C(O)C(C(O)C(C)CC(C(C1C)OCC#C)(O)C)C)C)CCCN\C(=N)NC(=O)NC -M6F InChI InChI 1.03 InChI=1S/C31H55N5O10/c1-10-15-44-25-19(5)23(46-29(41)35-14-12-13-34-27(32)36-28(40)33-9)20(6)26(39)45-21(11-2)31(8,43)24(38)18(4)22(37)17(3)16-30(25,7)42/h1,17-25,37-38,42-43H,11-16H2,2-9H3,(H,35,41)(H4,32,33,34,36,40)/t17-,18+,19+,20-,21-,22+,23+,24-,25-,30-,31-/m1/s1 -M6F InChIKey InChI 1.03 BOCNNNRHDZJQLM-BKUHWZEQSA-N -M6F SMILES_CANONICAL CACTVS 3.385 CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCNC(=N)NC(=O)NC)[C@H](C)[C@@H](OCC#C)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O -M6F SMILES CACTVS 3.385 CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCNC(=N)NC(=O)NC)[CH](C)[CH](OCC#C)[C](C)(O)C[CH](C)[CH](O)[CH](C)[CH](O)[C]1(C)O -M6F SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[H]/N=C(\NCCCNC(=O)O[C@H]1[C@@H]([C@H]([C@](C[C@H]([C@@H]([C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]1C)CC)(C)O)O)C)O)C)(C)O)OCC#C)C)/NC(=O)NC" -M6F SMILES "OpenEye OEToolkits" 1.9.2 CCC1C(C(C(C(C(CC(C(C(C(C(C(=O)O1)C)OC(=O)NCCCNC(=N)NC(=O)NC)C)OCC#C)(C)O)C)O)C)O)(C)O +M6F SMILES ACDLabs 12.01 "N(C(=O)OC1C(C(=O)OC(CC)C(C)(O)C(O)C(C(O)C(C)CC(C(C1C)OCC#C)(O)C)C)C)CCCN\C(=N)NC(=O)NC" +M6F InChI InChI 1.03 +;InChI=1S/C31H55N5O10/c1-10-15-44-25-19(5)23(46-29(41)35-14-12-13-34-27(32)36-28(40)33-9)20(6)26(39)45-21(11-2)31(8,43)24(38)18(4)22(37)17(3)16-30(25,7)42/h1,17-25,37-38,42-43H,11-16H2,2-9H3,(H,35,41)(H4,32,33,34,36,40)/t17-,18+,19+,20-,21-,22+,23+,24-,25-,30-,31-/m1/s1 +; +M6F InChIKey InChI 1.03 BOCNNNRHDZJQLM-BKUHWZEQSA-N +M6F SMILES_CANONICAL CACTVS 3.385 "CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCNC(=N)NC(=O)NC)[C@H](C)[C@@H](OCC#C)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O" +M6F SMILES CACTVS 3.385 "CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCNC(=N)NC(=O)NC)[CH](C)[CH](OCC#C)[C](C)(O)C[CH](C)[CH](O)[CH](C)[CH](O)[C]1(C)O" +M6F SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[H]/N=C(\NCCCNC(=O)O[C@H]1[C@@H]([C@H]([C@](C[C@H]([C@@H]([C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]1C)CC)(C)O)O)C)O)C)(C)O)OCC#C)C)/NC(=O)NC" +M6F SMILES "OpenEye OEToolkits" 1.9.2 "CCC1C(C(C(C(C(CC(C(C(C(C(C(=O)O1)C)OC(=O)NCCCNC(=N)NC(=O)NC)C)OCC#C)(C)O)C)O)C)O)(C)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -M6F acedrg 243 "dictionary generator" -M6F acedrg_database 11 "data source" -M6F rdkit 2017.03.2 "Chemoinformatics tool" -M6F refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +M6F acedrg 326 "dictionary generator" +M6F acedrg_database 12 "data source" +M6F rdkit 2023.03.3 "Chemoinformatics tool" +M6F servalcat 0.4.120 'optimization tool' diff --git a/m/M6G.cif b/m/M6G.cif index 749c5ce31..fcb59ff40 100644 --- a/m/M6G.cif +++ b/m/M6G.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,260 +7,382 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -M6G M6G "(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {5-[N'-(methylcarbamoyl)carbamimidamido]pentyl}carbamate" NON-POLYMER 115 51 . -# +M6G M6G "(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {5-[N'-(methylcarbamoyl)carbamimidamido]pentyl}carbamate" NON-POLYMER 115 51 . + data_comp_M6G -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -M6G C1 C C 0 -26.460 4.425 -33.864 -M6G C2 C CH1 0 -25.301 4.181 -32.887 -M6G C3 C CH1 0 -24.650 2.805 -33.128 -M6G C4 C CH1 0 -25.544 1.556 -32.934 -M6G C5 C CH1 0 -24.945 0.279 -33.566 -M6G C6 C CT 0 -25.751 -0.353 -34.737 -M6G O1 O O 0 -26.286 4.823 -34.989 -M6G O2 O O2 0 -27.652 4.115 -33.302 -M6G O3 O O2 0 -23.519 2.685 -32.199 -M6G O4 O O 0 -21.895 1.986 -33.635 -M6G O5 O O 0 -21.715 -3.222 -30.299 -M6G O6 O O2 0 -24.757 -0.785 -32.586 -M6G C22 C CH3 0 -23.797 -5.041 -29.894 -M6G N5 N NH1 0 -23.197 -4.203 -28.883 -M6G C21 C C 0 -22.189 -3.343 -29.162 -M6G N4 N NH1 0 -21.674 -2.556 -28.113 -M6G C20 C C 0 -20.699 -1.588 -28.109 -M6G N3 N NH2 1 -20.363 -1.050 -26.947 -M6G N2 N NH1 0 -20.106 -1.218 -29.250 -M6G C16 C CH2 0 -19.267 2.478 -31.202 -M6G C15 C CH2 0 -19.999 3.457 -32.103 -M6G N1 N NH1 0 -21.448 3.414 -31.926 -M6G C14 C C 0 -22.260 2.651 -32.689 -M6G C32 C CH3 0 -25.936 1.366 -31.455 -M6G C31 C CH3 0 -24.296 5.335 -32.990 -M6G C13 C CH1 0 -28.909 4.464 -33.963 -M6G C29 C CH2 0 -29.461 5.676 -33.222 -M6G C30 C CH3 0 -28.756 6.970 -33.559 -M6G C12 C CT 0 -29.806 3.194 -34.010 -M6G O10 O OH1 0 -31.099 3.590 -34.511 -M6G C36 C CH3 0 -30.028 2.628 -32.611 -M6G C11 C CH1 0 -29.209 2.129 -34.960 -M6G C10 C CH1 0 -29.820 0.719 -34.956 -M6G C35 C CH3 0 -31.327 0.704 -35.223 -M6G O9 O O2 0 -29.283 2.659 -36.303 -M6G C26 C CT 0 -28.699 1.845 -37.330 -M6G C27 C CH3 0 -27.501 2.619 -37.856 -M6G C28 C CH3 0 -29.737 1.572 -38.410 -M6G O8 O O2 0 -28.182 0.614 -36.804 -M6G C9 C CH1 0 -29.046 -0.165 -35.949 -M6G C8 C CH1 0 -28.163 -1.277 -35.357 -M6G C34 C CH3 0 -29.066 -2.382 -34.805 -M6G C7 C CH2 0 -27.138 -0.846 -34.284 -M6G O7 O OH1 0 -25.934 0.686 -35.715 -M6G C33 C CH3 0 -24.959 -1.491 -35.369 -M6G C23 C CH2 0 -23.456 -0.893 -32.028 -M6G C24 C CSP 0 -22.535 -1.596 -32.921 -M6G C25 C CSP 0 -21.753 -2.127 -33.613 -M6G C17 C CH2 0 -19.515 1.020 -31.542 -M6G C18 C CH2 0 -18.616 0.045 -30.808 -M6G C19 C CH2 0 -19.053 -0.212 -29.375 -M6G H1 H H 0 -25.673 4.175 -31.983 -M6G H2 H H 0 -24.317 2.806 -34.061 -M6G H3 H H 0 -26.383 1.741 -33.404 -M6G H4 H H 0 -24.059 0.523 -33.935 -M6G H5 H H 0 -23.156 -5.698 -30.211 -M6G H6 H H 0 -24.088 -4.503 -30.648 -M6G H7 H H 0 -24.567 -5.508 -29.531 -M6G H8 H H 0 -23.506 -4.258 -28.046 -M6G H9 H H 0 -22.046 -2.717 -27.334 -M6G H10 H H 0 -20.772 -1.303 -26.211 -M6G H64 H H 0 -19.730 -0.446 -26.905 -M6G H11 H H 0 -20.373 -1.604 -29.982 -M6G H12 H H 0 -19.542 2.638 -30.274 -M6G H13 H H 0 -18.304 2.657 -31.261 -M6G H14 H H 0 -19.775 3.266 -33.038 -M6G H15 H H 0 -19.686 4.366 -31.904 -M6G H16 H H 0 -21.800 3.909 -31.297 -M6G H17 H H 0 -26.574 0.635 -31.379 -M6G H18 H H 0 -26.348 2.180 -31.119 -M6G H19 H H 0 -25.147 1.163 -30.922 -M6G H20 H H 0 -23.741 5.213 -33.779 -M6G H21 H H 0 -23.732 5.348 -32.197 -M6G H22 H H 0 -24.773 6.181 -33.058 -M6G H23 H H 0 -28.736 4.737 -34.897 -M6G H24 H H 0 -29.381 5.515 -32.258 -M6G H25 H H 0 -30.413 5.774 -33.431 -M6G H26 H H 0 -29.227 7.714 -33.145 -M6G H27 H H 0 -28.744 7.093 -34.525 -M6G H28 H H 0 -27.843 6.940 -33.226 -M6G H29 H H 0 -31.029 3.904 -35.297 -M6G H30 H H 0 -29.234 2.142 -32.327 -M6G H31 H H 0 -30.788 2.022 -32.619 -M6G H32 H H 0 -30.205 3.348 -31.984 -M6G H33 H H 0 -28.258 2.032 -34.715 -M6G H34 H H 0 -29.689 0.338 -34.057 -M6G H35 H H 0 -31.806 0.984 -34.428 -M6G H36 H H 0 -31.619 -0.191 -35.460 -M6G H37 H H 0 -31.546 1.309 -35.949 -M6G H38 H H 0 -26.908 2.838 -37.117 -M6G H39 H H 0 -27.806 3.438 -38.281 -M6G H40 H H 0 -27.024 2.074 -38.505 -M6G H41 H H 0 -29.343 1.015 -39.102 -M6G H42 H H 0 -30.027 2.414 -38.799 -M6G H43 H H 0 -30.500 1.115 -38.022 -M6G H44 H H 0 -29.715 -0.616 -36.539 -M6G H45 H H 0 -27.648 -1.669 -36.107 -M6G H46 H H 0 -29.550 -2.050 -34.029 -M6G H47 H H 0 -28.524 -3.147 -34.544 -M6G H48 H H 0 -29.702 -2.659 -35.487 -M6G H49 H H 0 -27.543 -0.146 -33.742 -M6G H50 H H 0 -26.992 -1.613 -33.690 -M6G H51 H H 0 -25.177 0.939 -36.005 -M6G H52 H H 0 -24.023 -1.239 -35.440 -M6G H53 H H 0 -25.309 -1.675 -36.257 -M6G H54 H H 0 -25.038 -2.288 -34.819 -M6G H55 H H 0 -23.514 -1.382 -31.174 -M6G H56 H H 0 -23.104 0.007 -31.837 -M6G H57 H H 0 -21.089 -2.498 -34.187 -M6G H58 H H 0 -19.391 0.897 -32.508 -M6G H59 H H 0 -20.449 0.803 -31.334 -M6G H60 H H 0 -17.702 0.399 -30.800 -M6G H61 H H 0 -18.603 -0.806 -31.296 -M6G H62 H H 0 -18.275 -0.503 -28.854 -M6G H63 H H 0 -19.372 0.629 -28.986 +M6G C1 C1 C C 0 -26.600 4.625 -33.928 +M6G C2 C2 C CH1 0 -25.450 4.434 -32.946 +M6G C3 C3 C CH1 0 -24.754 3.056 -33.126 +M6G C4 C4 C CH1 0 -25.541 1.761 -32.800 +M6G C5 C5 C CH1 0 -24.869 0.427 -33.429 +M6G C6 C6 C CT 0 -25.633 -0.266 -34.608 +M6G O1 O1 O O 0 -26.451 4.893 -35.096 +M6G O2 O2 O O 0 -27.798 4.453 -33.312 +M6G O3 O3 O O 0 -23.508 3.002 -32.325 +M6G O4 O4 O O 0 -22.071 2.856 -34.157 +M6G O5 O5 O O 0 -21.479 -3.617 -30.359 +M6G O6 O6 O O2 0 -24.603 -0.574 -32.433 +M6G C22 C7 C CH3 0 -24.014 -4.989 -30.498 +M6G N5 N1 N NH1 0 -23.571 -3.980 -29.557 +M6G C21 C8 C C 0 -22.362 -3.362 -29.550 +M6G N4 N2 N NH1 0 -22.100 -2.363 -28.596 +M6G C20 C9 C C 0 -21.023 -1.516 -28.361 +M6G N3 N3 N NH2 1 -21.087 -0.704 -27.311 +M6G N2 N4 N NH1 0 -19.990 -1.629 -29.203 +M6G C16 C10 C CH2 0 -19.050 1.901 -31.377 +M6G C15 C11 C CH2 0 -19.850 2.808 -32.320 +M6G N1 N5 N NH1 0 -21.287 2.856 -32.013 +M6G C14 C12 C C 0 -22.266 2.895 -32.952 +M6G C32 C13 C CH3 0 -25.907 1.622 -31.294 +M6G C31 C14 C CH3 0 -24.492 5.638 -33.098 +M6G C13 C15 C CH1 0 -29.096 4.642 -33.973 +M6G C29 C16 C CH2 0 -29.621 5.962 -33.402 +M6G C30 C17 C CH3 0 -29.159 7.247 -34.067 +M6G C12 C18 C CT 0 -29.906 3.310 -33.824 +M6G O10 O7 O OH1 0 -31.284 3.593 -34.170 +M6G C36 C19 C CH3 0 -30.041 2.890 -32.338 +M6G C11 C20 C CH1 0 -29.377 2.160 -34.741 +M6G C10 C21 C CH1 0 -29.894 0.690 -34.673 +M6G C35 C22 C CH3 0 -31.413 0.506 -34.854 +M6G O9 O8 O O2 0 -29.567 2.638 -36.100 +M6G C26 C23 C CT 0 -28.884 1.930 -37.148 +M6G C27 C24 C CH3 0 -27.717 2.801 -37.591 +M6G C28 C25 C CH3 0 -29.889 1.700 -38.271 +M6G O8 O9 O O2 0 -28.342 0.696 -36.636 +M6G C9 C26 C CH1 0 -29.103 -0.143 -35.727 +M6G C8 C27 C CH1 0 -28.114 -1.238 -35.246 +M6G C34 C28 C CH3 0 -28.893 -2.480 -34.768 +M6G C7 C29 C CH2 0 -27.005 -0.881 -34.213 +M6G O7 O10 O OH1 0 -25.781 0.699 -35.686 +M6G C33 C30 C CH3 0 -24.734 -1.294 -35.326 +M6G C23 C31 C CH2 0 -23.277 -0.692 -31.899 +M6G C24 C32 C CSP 0 -22.425 -1.601 -32.676 +M6G C25 C33 C CSP 0 -21.743 -2.331 -33.299 +M6G C17 C34 C CH2 0 -19.219 0.397 -31.603 +M6G C18 C35 C CH2 0 -18.333 -0.521 -30.759 +M6G C19 C36 C CH2 0 -18.786 -0.789 -29.315 +M6G H1 H1 H H 0 -25.824 4.471 -32.023 +M6G H2 H2 H H 0 -24.506 3.005 -34.084 +M6G H3 H3 H H 0 -26.411 1.863 -33.260 +M6G H4 H4 H H 0 -23.998 0.702 -33.800 +M6G H5 H5 H H 0 -23.328 -5.212 -31.145 +M6G H6 H6 H H 0 -24.794 -4.666 -30.977 +M6G H7 H7 H H 0 -24.260 -5.795 -30.019 +M6G H8 H8 H H 0 -24.136 -3.753 -28.940 +M6G H9 H9 H H 0 -22.759 -2.260 -28.032 +M6G H10 H10 H H 0 -21.825 -0.663 -26.825 +M6G H64 H64 H H 0 -20.388 -0.221 -27.076 +M6G H11 H11 H H 0 -20.005 -2.310 -29.744 +M6G H12 H12 H H 0 -19.310 2.105 -30.452 +M6G H13 H13 H H 0 -18.097 2.124 -31.466 +M6G H14 H14 H H 0 -19.484 3.714 -32.260 +M6G H15 H15 H H 0 -19.720 2.500 -33.241 +M6G H16 H16 H H 0 -21.531 2.872 -31.173 +M6G H17 H17 H H 0 -26.442 0.820 -31.162 +M6G H18 H18 H H 0 -26.420 2.394 -31.003 +M6G H19 H19 H H 0 -25.095 1.556 -30.763 +M6G H20 H20 H H 0 -23.800 5.597 -32.417 +M6G H21 H21 H H 0 -24.993 6.465 -32.994 +M6G H22 H22 H H 0 -24.081 5.620 -33.979 +M6G H23 H23 H H 0 -28.952 4.796 -34.943 +M6G H24 H24 H H 0 -30.599 5.954 -33.448 +M6G H25 H25 H H 0 -29.372 6.010 -32.456 +M6G H26 H26 H H 0 -29.557 8.012 -33.610 +M6G H27 H27 H H 0 -29.436 7.249 -35.003 +M6G H28 H28 H H 0 -28.186 7.311 -34.018 +M6G H29 H29 H H 0 -31.385 3.855 -34.966 +M6G H30 H30 H H 0 -30.680 2.159 -32.256 +M6G H31 H31 H H 0 -30.366 3.637 -31.803 +M6G H32 H32 H H 0 -29.175 2.600 -31.996 +M6G H33 H33 H H 0 -28.401 2.100 -34.561 +M6G H34 H34 H H 0 -29.663 0.348 -33.781 +M6G H35 H35 H H 0 -31.887 0.990 -34.158 +M6G H36 H36 H H 0 -31.652 -0.435 -34.794 +M6G H37 H37 H H 0 -31.694 0.849 -35.720 +M6G H38 H38 H H 0 -27.214 2.345 -38.288 +M6G H39 H39 H H 0 -27.135 2.970 -36.834 +M6G H40 H40 H H 0 -28.050 3.649 -37.932 +M6G H41 H41 H H 0 -30.190 2.555 -38.625 +M6G H42 H42 H H 0 -30.658 1.214 -37.928 +M6G H43 H43 H H 0 -29.473 1.182 -38.982 +M6G H44 H44 H H 0 -29.771 -0.611 -36.285 +M6G H45 H45 H H 0 -27.616 -1.527 -36.055 +M6G H46 H46 H H 0 -28.278 -3.223 -34.637 +M6G H47 H47 H H 0 -29.552 -2.739 -35.435 +M6G H48 H48 H H 0 -29.345 -2.285 -33.928 +M6G H49 H49 H H 0 -26.802 -1.694 -33.706 +M6G H50 H50 H H 0 -27.413 -0.288 -33.552 +M6G H51 H51 H H 0 -26.352 1.274 -35.488 +M6G H52 H52 H H 0 -24.536 -2.036 -34.723 +M6G H53 H53 H H 0 -23.899 -0.869 -35.599 +M6G H54 H54 H H 0 -25.189 -1.635 -36.119 +M6G H55 H55 H H 0 -23.345 -1.027 -30.982 +M6G H56 H56 H H 0 -22.854 0.194 -31.856 +M6G H57 H57 H H 0 -21.191 -2.922 -33.803 +M6G H58 H58 H H 0 -19.041 0.205 -32.550 +M6G H59 H59 H H 0 -20.160 0.163 -31.440 +M6G H60 H60 H H 0 -17.425 -0.147 -30.735 +M6G H61 H61 H H 0 -18.267 -1.383 -31.225 +M6G H62 H62 H H 0 -18.950 0.070 -28.877 +M6G H63 H63 H H 0 -18.050 -1.225 -28.838 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +M6G C1 C(CCCH)(OC)(O) +M6G C2 C(CCHO)(CH3)(COO)(H) +M6G C3 C(CCCH)2(OC)(H) +M6G C4 C(CCHO)2(CH3)(H) +M6G C5 C(CCCH)(CCCO)(OC)(H) +M6G C6 C(CCHH)(CCHO)(CH3)(OH) +M6G O1 O(CCO) +M6G O2 O(CCCH)(CCO) +M6G O3 O(CCCH)(CNO) +M6G O4 O(CNO) +M6G O5 O(CNN) +M6G O6 O(CCCH)(CCHH) +M6G C22 C(NCH)(H)3 +M6G N5 N(CH3)(CNO)(H) +M6G C21 C(NCH)2(O) +M6G N4 N(CNN)(CNO)(H) +M6G C20 C(NCH)2(NHH) +M6G N3 N(CNN)(H)2 +M6G N2 N(CCHH)(CNN)(H) +M6G C16 C(CCHH)(CHHN)(H)2 +M6G C15 C(CCHH)(NCH)(H)2 +M6G N1 N(CCHH)(COO)(H) +M6G C14 C(NCH)(OC)(O) +M6G C32 C(CCCH)(H)3 +M6G C31 C(CCCH)(H)3 +M6G C13 C(CC[6]CO)(CCHH)(OC)(H) +M6G C29 C(CCHO)(CH3)(H)2 +M6G C30 C(CCHH)(H)3 +M6G C12 C(C[6]C[6]O[6]H)(CCHO)(CH3)(OH) +M6G O10 O(CC[6]CC)(H) +M6G C36 C(CC[6]CO)(H)3 +M6G C11 C[6](C[6]C[6]CH)(O[6]C[6])(CCCO)(H){1|H<1>,1|O<2>,3|C<4>} +M6G C10 C[6](C[6]O[6]CH)2(CH3)(H){1|C<4>} +M6G C35 C(C[6]C[6]2H)(H)3 +M6G O9 O[6](C[6]C[6]CH)(C[6]O[6]CC){1|H<1>,2|C<4>} +M6G C26 C[6](O[6]C[6])2(CH3)2{2|H<1>,3|C<4>} +M6G C27 C(C[6]O[6]2C)(H)3 +M6G C28 C(C[6]O[6]2C)(H)3 +M6G O8 O[6](C[6]C[6]CH)(C[6]O[6]CC){1|H<1>,2|C<4>} +M6G C9 C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H){1|H<1>,1|O<2>,3|C<4>} +M6G C8 C(C[6]C[6]O[6]H)(CCHH)(CH3)(H) +M6G C34 C(CC[6]CH)(H)3 +M6G C7 C(CC[6]CH)(CCCO)(H)2 +M6G O7 O(CC3)(H) +M6G C33 C(CCCO)(H)3 +M6G C23 C(CC)(OC)(H)2 +M6G C24 C(CHHO)(CH) +M6G C25 C(CC)(H) +M6G C17 C(CCHH)2(H)2 +M6G C18 C(CCHH)(CHHN)(H)2 +M6G C19 C(CCHH)(NCH)(H)2 +M6G H1 H(CC3) +M6G H2 H(CCCO) +M6G H3 H(CC3) +M6G H4 H(CCCO) +M6G H5 H(CHHN) +M6G H6 H(CHHN) +M6G H7 H(CHHN) +M6G H8 H(NCC) +M6G H9 H(NCC) +M6G H10 H(NCH) +M6G H64 H(NCH) +M6G H11 H(NCC) +M6G H12 H(CCCH) +M6G H13 H(CCCH) +M6G H14 H(CCHN) +M6G H15 H(CCHN) +M6G H16 H(NCC) +M6G H17 H(CCHH) +M6G H18 H(CCHH) +M6G H19 H(CCHH) +M6G H20 H(CCHH) +M6G H21 H(CCHH) +M6G H22 H(CCHH) +M6G H23 H(CCCO) +M6G H24 H(CCCH) +M6G H25 H(CCCH) +M6G H26 H(CCHH) +M6G H27 H(CCHH) +M6G H28 H(CCHH) +M6G H29 H(OC) +M6G H30 H(CCHH) +M6G H31 H(CCHH) +M6G H32 H(CCHH) +M6G H33 H(C[6]C[6]O[6]C) +M6G H34 H(C[6]C[6]2C) +M6G H35 H(CC[6]HH) +M6G H36 H(CC[6]HH) +M6G H37 H(CC[6]HH) +M6G H38 H(CC[6]HH) +M6G H39 H(CC[6]HH) +M6G H40 H(CC[6]HH) +M6G H41 H(CC[6]HH) +M6G H42 H(CC[6]HH) +M6G H43 H(CC[6]HH) +M6G H44 H(C[6]C[6]O[6]C) +M6G H45 H(CC[6]CC) +M6G H46 H(CCHH) +M6G H47 H(CCHH) +M6G H48 H(CCHH) +M6G H49 H(CCCH) +M6G H50 H(CCCH) +M6G H51 H(OC) +M6G H52 H(CCHH) +M6G H53 H(CCHH) +M6G H54 H(CCHH) +M6G H55 H(CCHO) +M6G H56 H(CCHO) +M6G H57 H(CC) +M6G H58 H(CCCH) +M6G H59 H(CCCH) +M6G H60 H(CCCH) +M6G H61 H(CCCH) +M6G H62 H(CCHN) +M6G H63 H(CCHN) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -M6G C26 C28 SINGLE n 1.520 0.0136 1.520 0.0136 -M6G C26 C27 SINGLE n 1.520 0.0136 1.520 0.0136 -M6G C26 O8 SINGLE n 1.429 0.0100 1.429 0.0100 -M6G O9 C26 SINGLE n 1.429 0.0100 1.429 0.0100 -M6G O8 C9 SINGLE n 1.438 0.0100 1.438 0.0100 -M6G C11 O9 SINGLE n 1.437 0.0151 1.437 0.0151 -M6G C9 C8 SINGLE n 1.531 0.0100 1.531 0.0100 -M6G C10 C9 SINGLE n 1.530 0.0100 1.530 0.0100 -M6G C6 O7 SINGLE n 1.437 0.0141 1.437 0.0141 -M6G C1 O1 DOUBLE n 1.203 0.0150 1.203 0.0150 -M6G C11 C10 SINGLE n 1.530 0.0100 1.530 0.0100 -M6G C12 C11 SINGLE n 1.537 0.0100 1.537 0.0100 -M6G C8 C34 SINGLE n 1.528 0.0100 1.528 0.0100 -M6G C8 C7 SINGLE n 1.535 0.0100 1.535 0.0100 -M6G C6 C33 SINGLE n 1.520 0.0101 1.520 0.0101 -M6G C12 O10 SINGLE n 1.441 0.0113 1.441 0.0113 -M6G C10 C35 SINGLE n 1.526 0.0100 1.526 0.0100 -M6G C29 C30 SINGLE n 1.511 0.0200 1.511 0.0200 -M6G C13 C12 SINGLE n 1.548 0.0100 1.548 0.0100 -M6G C13 C29 SINGLE n 1.519 0.0116 1.519 0.0116 -M6G O2 C13 SINGLE n 1.454 0.0123 1.454 0.0123 -M6G C6 C7 SINGLE n 1.533 0.0100 1.533 0.0100 -M6G C5 C6 SINGLE n 1.547 0.0100 1.547 0.0100 -M6G C1 O2 SINGLE n 1.343 0.0132 1.343 0.0132 -M6G C1 C2 SINGLE n 1.521 0.0200 1.521 0.0200 -M6G O4 C14 DOUBLE n 1.210 0.0102 1.210 0.0102 -M6G C12 C36 SINGLE n 1.522 0.0100 1.522 0.0100 -M6G C2 C31 SINGLE n 1.531 0.0104 1.531 0.0104 -M6G C2 C3 SINGLE n 1.536 0.0100 1.536 0.0100 -M6G C3 C4 SINGLE n 1.537 0.0114 1.537 0.0114 -M6G C3 O3 SINGLE n 1.459 0.0134 1.459 0.0134 -M6G C4 C5 SINGLE n 1.533 0.0100 1.533 0.0100 -M6G C5 O6 SINGLE n 1.439 0.0183 1.439 0.0183 -M6G O3 C14 SINGLE n 1.347 0.0100 1.347 0.0100 -M6G N1 C14 SINGLE n 1.340 0.0141 1.340 0.0141 -M6G C4 C32 SINGLE n 1.534 0.0118 1.534 0.0118 -M6G C15 N1 SINGLE n 1.455 0.0131 1.455 0.0131 -M6G C16 C15 SINGLE n 1.517 0.0143 1.517 0.0143 -M6G C24 C25 TRIPLE n 1.171 0.0134 1.171 0.0134 -M6G O6 C23 SINGLE n 1.418 0.0110 1.418 0.0110 -M6G C23 C24 SINGLE n 1.462 0.0100 1.462 0.0100 -M6G C16 C17 SINGLE n 1.514 0.0200 1.514 0.0200 -M6G C17 C18 SINGLE n 1.514 0.0200 1.514 0.0200 -M6G C22 N5 SINGLE n 1.443 0.0100 1.443 0.0100 -M6G O5 C21 DOUBLE n 1.235 0.0158 1.235 0.0158 -M6G C18 C19 SINGLE n 1.517 0.0143 1.517 0.0143 -M6G N5 C21 SINGLE n 1.345 0.0158 1.345 0.0158 -M6G C21 N4 SINGLE n 1.399 0.0142 1.399 0.0142 -M6G N2 C19 SINGLE n 1.456 0.0136 1.456 0.0136 -M6G C20 N2 SINGLE n 1.331 0.0100 1.331 0.0100 -M6G N4 C20 SINGLE n 1.361 0.0133 1.361 0.0133 -M6G C20 N3 DOUBLE n 1.318 0.0103 1.318 0.0103 -M6G C2 H1 SINGLE n 1.089 0.0100 0.979 0.0200 -M6G C3 H2 SINGLE n 1.089 0.0100 0.991 0.0106 -M6G C4 H3 SINGLE n 1.089 0.0100 0.988 0.0186 -M6G C5 H4 SINGLE n 1.089 0.0100 0.992 0.0184 -M6G C22 H5 SINGLE n 1.089 0.0100 0.971 0.0198 -M6G C22 H6 SINGLE n 1.089 0.0100 0.971 0.0198 -M6G C22 H7 SINGLE n 1.089 0.0100 0.971 0.0198 -M6G N5 H8 SINGLE n 1.016 0.0100 0.894 0.0200 -M6G N4 H9 SINGLE n 1.016 0.0100 0.878 0.0200 -M6G N3 H10 SINGLE n 1.016 0.0100 0.879 0.0200 -M6G N3 H64 SINGLE n 1.016 0.0100 0.879 0.0200 -M6G N2 H11 SINGLE n 1.016 0.0100 0.872 0.0200 -M6G C16 H12 SINGLE n 1.089 0.0100 0.981 0.0160 -M6G C16 H13 SINGLE n 1.089 0.0100 0.981 0.0160 -M6G C15 H14 SINGLE n 1.089 0.0100 0.981 0.0152 -M6G C15 H15 SINGLE n 1.089 0.0100 0.981 0.0152 -M6G N1 H16 SINGLE n 1.016 0.0100 0.872 0.0200 -M6G C32 H17 SINGLE n 1.089 0.0100 0.973 0.0146 -M6G C32 H18 SINGLE n 1.089 0.0100 0.973 0.0146 -M6G C32 H19 SINGLE n 1.089 0.0100 0.973 0.0146 -M6G C31 H20 SINGLE n 1.089 0.0100 0.973 0.0141 -M6G C31 H21 SINGLE n 1.089 0.0100 0.973 0.0141 -M6G C31 H22 SINGLE n 1.089 0.0100 0.973 0.0141 -M6G C13 H23 SINGLE n 1.089 0.0100 0.990 0.0148 -M6G C29 H24 SINGLE n 1.089 0.0100 0.981 0.0160 -M6G C29 H25 SINGLE n 1.089 0.0100 0.981 0.0160 -M6G C30 H26 SINGLE n 1.089 0.0100 0.973 0.0157 -M6G C30 H27 SINGLE n 1.089 0.0100 0.973 0.0157 -M6G C30 H28 SINGLE n 1.089 0.0100 0.973 0.0157 -M6G O10 H29 SINGLE n 0.970 0.0120 0.848 0.0200 -M6G C36 H30 SINGLE n 1.089 0.0100 0.973 0.0146 -M6G C36 H31 SINGLE n 1.089 0.0100 0.973 0.0146 -M6G C36 H32 SINGLE n 1.089 0.0100 0.973 0.0146 -M6G C11 H33 SINGLE n 1.089 0.0100 0.989 0.0172 -M6G C10 H34 SINGLE n 1.089 0.0100 0.988 0.0159 -M6G C35 H35 SINGLE n 1.089 0.0100 0.971 0.0171 -M6G C35 H36 SINGLE n 1.089 0.0100 0.971 0.0171 -M6G C35 H37 SINGLE n 1.089 0.0100 0.971 0.0171 -M6G C27 H38 SINGLE n 1.089 0.0100 0.972 0.0169 -M6G C27 H39 SINGLE n 1.089 0.0100 0.972 0.0169 -M6G C27 H40 SINGLE n 1.089 0.0100 0.972 0.0169 -M6G C28 H41 SINGLE n 1.089 0.0100 0.972 0.0169 -M6G C28 H42 SINGLE n 1.089 0.0100 0.972 0.0169 -M6G C28 H43 SINGLE n 1.089 0.0100 0.972 0.0169 -M6G C9 H44 SINGLE n 1.089 0.0100 1.000 0.0100 -M6G C8 H45 SINGLE n 1.089 0.0100 0.991 0.0104 -M6G C34 H46 SINGLE n 1.089 0.0100 0.973 0.0146 -M6G C34 H47 SINGLE n 1.089 0.0100 0.973 0.0146 -M6G C34 H48 SINGLE n 1.089 0.0100 0.973 0.0146 -M6G C7 H49 SINGLE n 1.089 0.0100 0.981 0.0160 -M6G C7 H50 SINGLE n 1.089 0.0100 0.981 0.0160 -M6G O7 H51 SINGLE n 0.970 0.0120 0.848 0.0200 -M6G C33 H52 SINGLE n 1.089 0.0100 0.972 0.0148 -M6G C33 H53 SINGLE n 1.089 0.0100 0.972 0.0148 -M6G C33 H54 SINGLE n 1.089 0.0100 0.972 0.0148 -M6G C23 H55 SINGLE n 1.089 0.0100 0.985 0.0100 -M6G C23 H56 SINGLE n 1.089 0.0100 0.985 0.0100 -M6G C25 H57 SINGLE n 1.048 0.0100 0.950 0.0200 -M6G C17 H58 SINGLE n 1.089 0.0100 0.981 0.0163 -M6G C17 H59 SINGLE n 1.089 0.0100 0.981 0.0163 -M6G C18 H60 SINGLE n 1.089 0.0100 0.981 0.0160 -M6G C18 H61 SINGLE n 1.089 0.0100 0.981 0.0160 -M6G C19 H62 SINGLE n 1.089 0.0100 0.981 0.0152 -M6G C19 H63 SINGLE n 1.089 0.0100 0.981 0.0152 +M6G C26 C28 SINGLE n 1.516 0.0100 1.516 0.0100 +M6G C26 C27 SINGLE n 1.516 0.0100 1.516 0.0100 +M6G C26 O8 SINGLE n 1.429 0.0100 1.429 0.0100 +M6G O9 C26 SINGLE n 1.429 0.0100 1.429 0.0100 +M6G O8 C9 SINGLE n 1.439 0.0100 1.439 0.0100 +M6G C11 O9 SINGLE n 1.435 0.0119 1.435 0.0119 +M6G C9 C8 SINGLE n 1.531 0.0100 1.531 0.0100 +M6G C10 C9 SINGLE n 1.532 0.0105 1.532 0.0105 +M6G C6 O7 SINGLE n 1.441 0.0145 1.441 0.0145 +M6G C1 O1 DOUBLE n 1.204 0.0100 1.204 0.0100 +M6G C11 C10 SINGLE n 1.532 0.0116 1.532 0.0116 +M6G C12 C11 SINGLE n 1.540 0.0100 1.540 0.0100 +M6G C8 C34 SINGLE n 1.529 0.0100 1.529 0.0100 +M6G C8 C7 SINGLE n 1.526 0.0130 1.526 0.0130 +M6G C6 C33 SINGLE n 1.520 0.0156 1.520 0.0156 +M6G C12 O10 SINGLE n 1.436 0.0159 1.436 0.0159 +M6G C10 C35 SINGLE n 1.532 0.0100 1.532 0.0100 +M6G C29 C30 SINGLE n 1.511 0.0200 1.511 0.0200 +M6G C13 C12 SINGLE n 1.545 0.0100 1.545 0.0100 +M6G C13 C29 SINGLE n 1.521 0.0100 1.521 0.0100 +M6G O2 C13 SINGLE n 1.455 0.0121 1.455 0.0121 +M6G C6 C7 SINGLE n 1.535 0.0100 1.535 0.0100 +M6G C5 C6 SINGLE n 1.543 0.0100 1.543 0.0100 +M6G C1 O2 SINGLE n 1.345 0.0130 1.345 0.0130 +M6G C1 C2 SINGLE n 1.517 0.0100 1.517 0.0100 +M6G O4 C14 DOUBLE n 1.217 0.0100 1.217 0.0100 +M6G C12 C36 SINGLE n 1.520 0.0156 1.520 0.0156 +M6G C2 C31 SINGLE n 1.523 0.0200 1.523 0.0200 +M6G C2 C3 SINGLE n 1.534 0.0120 1.534 0.0120 +M6G C3 C4 SINGLE n 1.532 0.0100 1.532 0.0100 +M6G C3 O3 SINGLE n 1.463 0.0131 1.463 0.0131 +M6G C4 C5 SINGLE n 1.539 0.0190 1.539 0.0190 +M6G C5 O6 SINGLE n 1.423 0.0100 1.423 0.0100 +M6G O3 C14 SINGLE n 1.360 0.0192 1.360 0.0192 +M6G N1 C14 SINGLE n 1.346 0.0125 1.346 0.0125 +M6G C4 C32 SINGLE n 1.526 0.0167 1.526 0.0167 +M6G C15 N1 SINGLE n 1.464 0.0100 1.464 0.0100 +M6G C16 C15 SINGLE n 1.521 0.0200 1.521 0.0200 +M6G C24 C25 TRIPLE n 1.177 0.0139 1.177 0.0139 +M6G O6 C23 SINGLE n 1.421 0.0111 1.421 0.0111 +M6G C23 C24 SINGLE n 1.468 0.0100 1.468 0.0100 +M6G C16 C17 SINGLE n 1.525 0.0102 1.525 0.0102 +M6G C17 C18 SINGLE n 1.525 0.0102 1.525 0.0102 +M6G C22 N5 SINGLE n 1.446 0.0100 1.446 0.0100 +M6G O5 C21 DOUBLE n 1.219 0.0160 1.219 0.0160 +M6G C18 C19 SINGLE n 1.521 0.0200 1.521 0.0200 +M6G N5 C21 SINGLE n 1.345 0.0130 1.345 0.0130 +M6G C21 N4 SINGLE n 1.393 0.0135 1.393 0.0135 +M6G N2 C19 SINGLE n 1.467 0.0100 1.467 0.0100 +M6G C20 N2 SINGLE n 1.326 0.0100 1.326 0.0100 +M6G N4 C20 SINGLE n 1.380 0.0100 1.380 0.0100 +M6G C20 N3 DOUBLE n 1.321 0.0100 1.321 0.0100 +M6G C2 H1 SINGLE n 1.092 0.0100 0.997 0.0100 +M6G C3 H2 SINGLE n 1.092 0.0100 0.991 0.0101 +M6G C4 H3 SINGLE n 1.092 0.0100 0.992 0.0178 +M6G C5 H4 SINGLE n 1.092 0.0100 0.985 0.0100 +M6G C22 H5 SINGLE n 1.092 0.0100 0.970 0.0200 +M6G C22 H6 SINGLE n 1.092 0.0100 0.970 0.0200 +M6G C22 H7 SINGLE n 1.092 0.0100 0.970 0.0200 +M6G N5 H8 SINGLE n 1.013 0.0120 0.866 0.0200 +M6G N4 H9 SINGLE n 1.013 0.0120 0.873 0.0182 +M6G N3 H10 SINGLE n 1.013 0.0120 0.884 0.0200 +M6G N3 H64 SINGLE n 1.013 0.0120 0.884 0.0200 +M6G N2 H11 SINGLE n 1.013 0.0120 0.871 0.0200 +M6G C16 H12 SINGLE n 1.092 0.0100 0.982 0.0161 +M6G C16 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +M6G C15 H14 SINGLE n 1.092 0.0100 0.979 0.0175 +M6G C15 H15 SINGLE n 1.092 0.0100 0.979 0.0175 +M6G N1 H16 SINGLE n 1.013 0.0120 0.871 0.0200 +M6G C32 H17 SINGLE n 1.092 0.0100 0.972 0.0156 +M6G C32 H18 SINGLE n 1.092 0.0100 0.972 0.0156 +M6G C32 H19 SINGLE n 1.092 0.0100 0.972 0.0156 +M6G C31 H20 SINGLE n 1.092 0.0100 0.972 0.0148 +M6G C31 H21 SINGLE n 1.092 0.0100 0.972 0.0148 +M6G C31 H22 SINGLE n 1.092 0.0100 0.972 0.0148 +M6G C13 H23 SINGLE n 1.092 0.0100 0.993 0.0200 +M6G C29 H24 SINGLE n 1.092 0.0100 0.980 0.0118 +M6G C29 H25 SINGLE n 1.092 0.0100 0.980 0.0118 +M6G C30 H26 SINGLE n 1.092 0.0100 0.976 0.0140 +M6G C30 H27 SINGLE n 1.092 0.0100 0.976 0.0140 +M6G C30 H28 SINGLE n 1.092 0.0100 0.976 0.0140 +M6G O10 H29 SINGLE n 0.972 0.0180 0.838 0.0200 +M6G C36 H30 SINGLE n 1.092 0.0100 0.975 0.0146 +M6G C36 H31 SINGLE n 1.092 0.0100 0.975 0.0146 +M6G C36 H32 SINGLE n 1.092 0.0100 0.975 0.0146 +M6G C11 H33 SINGLE n 1.092 0.0100 0.989 0.0174 +M6G C10 H34 SINGLE n 1.092 0.0100 0.983 0.0117 +M6G C35 H35 SINGLE n 1.092 0.0100 0.972 0.0143 +M6G C35 H36 SINGLE n 1.092 0.0100 0.972 0.0143 +M6G C35 H37 SINGLE n 1.092 0.0100 0.972 0.0143 +M6G C27 H38 SINGLE n 1.092 0.0100 0.972 0.0162 +M6G C27 H39 SINGLE n 1.092 0.0100 0.972 0.0162 +M6G C27 H40 SINGLE n 1.092 0.0100 0.972 0.0162 +M6G C28 H41 SINGLE n 1.092 0.0100 0.972 0.0162 +M6G C28 H42 SINGLE n 1.092 0.0100 0.972 0.0162 +M6G C28 H43 SINGLE n 1.092 0.0100 0.972 0.0162 +M6G C9 H44 SINGLE n 1.092 0.0100 0.987 0.0111 +M6G C8 H45 SINGLE n 1.092 0.0100 0.994 0.0151 +M6G C34 H46 SINGLE n 1.092 0.0100 0.972 0.0156 +M6G C34 H47 SINGLE n 1.092 0.0100 0.972 0.0156 +M6G C34 H48 SINGLE n 1.092 0.0100 0.972 0.0156 +M6G C7 H49 SINGLE n 1.092 0.0100 0.979 0.0102 +M6G C7 H50 SINGLE n 1.092 0.0100 0.979 0.0102 +M6G O7 H51 SINGLE n 0.972 0.0180 0.838 0.0200 +M6G C33 H52 SINGLE n 1.092 0.0100 0.975 0.0146 +M6G C33 H53 SINGLE n 1.092 0.0100 0.975 0.0146 +M6G C33 H54 SINGLE n 1.092 0.0100 0.975 0.0146 +M6G C23 H55 SINGLE n 1.092 0.0100 0.980 0.0185 +M6G C23 H56 SINGLE n 1.092 0.0100 0.980 0.0185 +M6G C25 H57 SINGLE n 1.044 0.0220 0.953 0.0200 +M6G C17 H58 SINGLE n 1.092 0.0100 0.982 0.0163 +M6G C17 H59 SINGLE n 1.092 0.0100 0.982 0.0163 +M6G C18 H60 SINGLE n 1.092 0.0100 0.982 0.0161 +M6G C18 H61 SINGLE n 1.092 0.0100 0.982 0.0161 +M6G C19 H62 SINGLE n 1.092 0.0100 0.979 0.0175 +M6G C19 H63 SINGLE n 1.092 0.0100 0.979 0.0175 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -269,222 +390,223 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -M6G O1 C1 O2 124.099 2.59 -M6G O1 C1 C2 123.936 2.15 -M6G O2 C1 C2 111.965 1.81 -M6G C1 C2 C31 110.113 2.62 -M6G C1 C2 C3 110.587 2.32 -M6G C1 C2 H1 107.456 2.04 -M6G C31 C2 C3 112.124 1.77 -M6G C31 C2 H1 109.059 1.50 -M6G C3 C2 H1 107.398 1.50 -M6G C2 C3 C4 116.131 2.20 -M6G C2 C3 O3 106.864 2.42 -M6G C2 C3 H2 107.902 1.50 -M6G C4 C3 O3 107.304 1.57 -M6G C4 C3 H2 108.887 1.50 -M6G O3 C3 H2 109.221 1.50 -M6G C3 C4 C5 112.308 2.04 -M6G C3 C4 C32 110.589 1.50 -M6G C3 C4 H3 107.580 1.50 -M6G C5 C4 C32 111.475 1.50 -M6G C5 C4 H3 107.173 1.50 -M6G C32 C4 H3 107.070 1.50 -M6G C6 C5 C4 111.094 2.85 -M6G C6 C5 O6 109.482 3.00 -M6G C6 C5 H4 107.955 1.50 -M6G C4 C5 O6 109.862 2.13 -M6G C4 C5 H4 108.131 1.50 -M6G O6 C5 H4 108.915 1.50 -M6G O7 C6 C33 109.714 1.50 -M6G O7 C6 C7 107.760 2.12 -M6G O7 C6 C5 107.804 2.98 -M6G C33 C6 C7 111.119 1.58 -M6G C33 C6 C5 111.297 1.84 -M6G C7 C6 C5 111.264 1.50 -M6G C13 O2 C1 117.944 1.50 -M6G C3 O3 C14 116.876 1.50 -M6G C5 O6 C23 114.178 1.50 -M6G N5 C22 H5 110.997 1.85 -M6G N5 C22 H6 110.997 1.85 -M6G N5 C22 H7 110.997 1.85 -M6G H5 C22 H6 109.279 1.79 -M6G H5 C22 H7 109.279 1.79 -M6G H6 C22 H7 109.279 1.79 -M6G C22 N5 C21 121.744 2.00 -M6G C22 N5 H8 118.977 1.50 -M6G C21 N5 H8 119.279 2.29 -M6G O5 C21 N5 122.453 1.50 -M6G O5 C21 N4 119.777 1.77 -M6G N5 C21 N4 117.770 1.50 -M6G C21 N4 C20 127.642 3.00 -M6G C21 N4 H9 115.946 2.37 -M6G C20 N4 H9 116.412 1.80 -M6G N2 C20 N4 118.530 3.00 -M6G N2 C20 N3 121.095 1.50 -M6G N4 C20 N3 120.375 2.74 -M6G C20 N3 H10 119.689 1.50 -M6G C20 N3 H64 119.689 1.50 -M6G H10 N3 H64 120.621 2.09 -M6G C19 N2 C20 124.700 1.50 -M6G C19 N2 H11 117.853 1.50 -M6G C20 N2 H11 117.447 2.01 -M6G C15 C16 C17 113.159 3.00 -M6G C15 C16 H12 108.956 1.50 -M6G C15 C16 H13 108.956 1.50 -M6G C17 C16 H12 109.041 1.50 -M6G C17 C16 H13 109.041 1.50 -M6G H12 C16 H13 107.927 1.57 -M6G N1 C15 C16 112.766 1.50 -M6G N1 C15 H14 109.015 1.50 -M6G N1 C15 H15 109.015 1.50 -M6G C16 C15 H14 109.197 1.51 -M6G C16 C15 H15 109.197 1.51 -M6G H14 C15 H15 107.877 1.50 -M6G C14 N1 C15 121.872 1.50 -M6G C14 N1 H16 119.301 1.50 -M6G C15 N1 H16 118.828 1.50 -M6G O4 C14 O3 125.284 1.50 -M6G O4 C14 N1 124.620 1.50 -M6G O3 C14 N1 110.098 1.50 -M6G C4 C32 H17 109.455 1.50 -M6G C4 C32 H18 109.455 1.50 -M6G C4 C32 H19 109.455 1.50 -M6G H17 C32 H18 109.411 1.50 -M6G H17 C32 H19 109.411 1.50 -M6G H18 C32 H19 109.411 1.50 -M6G C2 C31 H20 109.532 1.50 -M6G C2 C31 H21 109.532 1.50 -M6G C2 C31 H22 109.532 1.50 -M6G H20 C31 H21 109.411 1.50 -M6G H20 C31 H22 109.411 1.50 -M6G H21 C31 H22 109.411 1.50 -M6G C12 C13 C29 115.251 1.66 -M6G C12 C13 O2 108.239 1.94 -M6G C12 C13 H23 107.911 1.50 -M6G C29 C13 O2 107.570 1.96 -M6G C29 C13 H23 108.603 1.50 -M6G O2 C13 H23 109.221 1.50 -M6G C30 C29 C13 113.852 1.50 -M6G C30 C29 H24 108.955 1.50 -M6G C30 C29 H25 108.955 1.50 -M6G C13 C29 H24 108.468 1.50 -M6G C13 C29 H25 108.468 1.50 -M6G H24 C29 H25 107.797 1.50 -M6G C29 C30 H26 109.517 1.50 -M6G C29 C30 H27 109.517 1.50 -M6G C29 C30 H28 109.517 1.50 -M6G H26 C30 H27 109.380 1.50 -M6G H26 C30 H28 109.380 1.50 -M6G H27 C30 H28 109.380 1.50 -M6G C11 C12 O10 108.026 1.61 -M6G C11 C12 C13 113.198 2.74 -M6G C11 C12 C36 111.120 1.50 -M6G O10 C12 C13 107.749 2.75 -M6G O10 C12 C36 107.541 2.05 -M6G C13 C12 C36 111.214 1.72 -M6G C12 O10 H29 109.626 3.00 -M6G C12 C36 H30 109.614 1.50 -M6G C12 C36 H31 109.614 1.50 -M6G C12 C36 H32 109.614 1.50 -M6G H30 C36 H31 109.387 1.50 -M6G H30 C36 H32 109.387 1.50 -M6G H31 C36 H32 109.387 1.50 -M6G O9 C11 C10 110.400 1.50 -M6G O9 C11 C12 106.906 1.50 -M6G O9 C11 H33 108.995 1.50 -M6G C10 C11 C12 111.163 2.25 -M6G C10 C11 H33 108.255 1.50 -M6G C12 C11 H33 108.115 1.50 -M6G C9 C10 C11 111.124 1.57 -M6G C9 C10 C35 112.224 1.57 -M6G C9 C10 H34 107.888 1.50 -M6G C11 C10 C35 112.224 1.57 -M6G C11 C10 H34 107.888 1.50 -M6G C35 C10 H34 107.856 1.50 -M6G C10 C35 H35 110.552 1.95 -M6G C10 C35 H36 110.552 1.95 -M6G C10 C35 H37 110.552 1.95 -M6G H35 C35 H36 109.342 1.50 -M6G H35 C35 H37 109.342 1.50 -M6G H36 C35 H37 109.342 1.50 -M6G C26 O9 C11 114.100 1.50 -M6G C28 C26 C27 113.181 1.50 -M6G C28 C26 O8 108.688 3.00 -M6G C28 C26 O9 108.688 3.00 -M6G C27 C26 O8 108.688 3.00 -M6G C27 C26 O9 108.688 3.00 -M6G O8 C26 O9 109.620 1.50 -M6G C26 C27 H38 109.412 1.50 -M6G C26 C27 H39 109.412 1.50 -M6G C26 C27 H40 109.412 1.50 -M6G H38 C27 H39 109.505 1.50 -M6G H38 C27 H40 109.505 1.50 -M6G H39 C27 H40 109.505 1.50 -M6G C26 C28 H41 109.412 1.50 -M6G C26 C28 H42 109.412 1.50 -M6G C26 C28 H43 109.412 1.50 -M6G H41 C28 H42 109.505 1.50 -M6G H41 C28 H43 109.505 1.50 -M6G H42 C28 H43 109.505 1.50 -M6G C26 O8 C9 114.100 1.50 -M6G O8 C9 C8 108.001 2.29 -M6G O8 C9 C10 110.400 1.50 -M6G O8 C9 H44 108.995 1.50 -M6G C8 C9 C10 116.428 1.50 -M6G C8 C9 H44 107.839 1.50 -M6G C10 C9 H44 108.255 1.50 -M6G C9 C8 C34 109.364 1.50 -M6G C9 C8 C7 111.617 2.15 -M6G C9 C8 H45 107.587 1.50 -M6G C34 C8 C7 110.825 1.87 -M6G C34 C8 H45 107.831 1.50 -M6G C7 C8 H45 106.844 1.50 -M6G C8 C34 H46 109.476 1.50 -M6G C8 C34 H47 109.476 1.50 -M6G C8 C34 H48 109.476 1.50 -M6G H46 C34 H47 109.356 1.50 -M6G H46 C34 H48 109.356 1.50 -M6G H47 C34 H48 109.356 1.50 -M6G C8 C7 C6 111.094 2.85 -M6G C8 C7 H49 108.303 1.50 -M6G C8 C7 H50 108.303 1.50 -M6G C6 C7 H49 108.201 1.50 -M6G C6 C7 H50 108.201 1.50 -M6G H49 C7 H50 107.715 1.50 -M6G C6 O7 H51 109.053 1.50 -M6G C6 C33 H52 109.470 1.50 -M6G C6 C33 H53 109.470 1.50 -M6G C6 C33 H54 109.470 1.50 -M6G H52 C33 H53 109.441 1.50 -M6G H52 C33 H54 109.441 1.50 -M6G H53 C33 H54 109.441 1.50 -M6G O6 C23 C24 111.929 1.50 -M6G O6 C23 H55 109.361 1.50 -M6G O6 C23 H56 109.361 1.50 -M6G C24 C23 H55 109.570 1.50 -M6G C24 C23 H56 109.570 1.50 -M6G H55 C23 H56 108.277 1.50 -M6G C25 C24 C23 177.445 1.50 -M6G C24 C25 H57 179.396 1.50 -M6G C16 C17 C18 114.119 3.00 -M6G C16 C17 H58 108.806 1.50 -M6G C16 C17 H59 108.806 1.50 -M6G C18 C17 H58 108.806 1.50 -M6G C18 C17 H59 108.806 1.50 -M6G H58 C17 H59 107.646 1.50 -M6G C17 C18 C19 113.159 3.00 -M6G C17 C18 H60 109.041 1.50 -M6G C17 C18 H61 109.041 1.50 -M6G C19 C18 H60 108.956 1.50 -M6G C19 C18 H61 108.956 1.50 -M6G H60 C18 H61 107.927 1.57 -M6G C18 C19 N2 112.382 2.90 -M6G C18 C19 H62 109.197 1.51 -M6G C18 C19 H63 109.197 1.51 -M6G N2 C19 H62 109.183 1.50 -M6G N2 C19 H63 109.183 1.50 -M6G H62 C19 H63 107.877 1.50 +M6G O1 C1 O2 123.546 2.84 +M6G O1 C1 C2 124.586 1.50 +M6G O2 C1 C2 111.868 1.50 +M6G C1 C2 C31 108.517 2.82 +M6G C1 C2 C3 112.061 1.58 +M6G C1 C2 H1 108.221 1.50 +M6G C31 C2 C3 111.352 1.50 +M6G C31 C2 H1 108.186 1.50 +M6G C3 C2 H1 107.922 1.50 +M6G C2 C3 C4 116.400 3.00 +M6G C2 C3 O3 107.170 3.00 +M6G C2 C3 H2 108.461 1.50 +M6G C4 C3 O3 107.515 3.00 +M6G C4 C3 H2 108.755 1.50 +M6G O3 C3 H2 109.256 2.18 +M6G C3 C4 C5 112.576 3.00 +M6G C3 C4 C32 111.102 1.50 +M6G C3 C4 H3 107.320 1.50 +M6G C5 C4 C32 111.417 2.14 +M6G C5 C4 H3 107.193 1.50 +M6G C32 C4 H3 107.213 1.50 +M6G C6 C5 C4 110.837 3.00 +M6G C6 C5 O6 108.733 2.08 +M6G C6 C5 H4 107.933 1.50 +M6G C4 C5 O6 109.700 3.00 +M6G C4 C5 H4 108.099 1.50 +M6G O6 C5 H4 108.716 2.22 +M6G O7 C6 C33 108.585 3.00 +M6G O7 C6 C7 107.503 3.00 +M6G O7 C6 C5 107.770 3.00 +M6G C33 C6 C7 111.197 2.43 +M6G C33 C6 C5 111.283 2.33 +M6G C7 C6 C5 111.057 2.01 +M6G C13 O2 C1 117.924 1.97 +M6G C3 O3 C14 116.784 1.50 +M6G C5 O6 C23 114.638 1.50 +M6G N5 C22 H5 110.442 3.00 +M6G N5 C22 H6 110.442 3.00 +M6G N5 C22 H7 110.442 3.00 +M6G H5 C22 H6 109.325 3.00 +M6G H5 C22 H7 109.325 3.00 +M6G H6 C22 H7 109.325 3.00 +M6G C22 N5 C21 121.500 3.00 +M6G C22 N5 H8 119.006 2.04 +M6G C21 N5 H8 119.494 3.00 +M6G O5 C21 N5 122.213 1.50 +M6G O5 C21 N4 119.765 3.00 +M6G N5 C21 N4 118.022 2.69 +M6G C21 N4 C20 127.614 3.00 +M6G C21 N4 H9 115.862 3.00 +M6G C20 N4 H9 116.524 3.00 +M6G N2 C20 N4 114.849 1.50 +M6G N2 C20 N3 123.900 2.52 +M6G N4 C20 N3 121.251 3.00 +M6G C20 N3 H10 119.635 1.50 +M6G C20 N3 H64 119.635 1.50 +M6G H10 N3 H64 120.731 3.00 +M6G C19 N2 C20 125.309 2.48 +M6G C19 N2 H11 117.915 2.37 +M6G C20 N2 H11 116.777 2.02 +M6G C15 C16 C17 113.186 3.00 +M6G C15 C16 H12 108.991 1.50 +M6G C15 C16 H13 108.991 1.50 +M6G C17 C16 H12 108.993 1.92 +M6G C17 C16 H13 108.993 1.92 +M6G H12 C16 H13 107.958 2.23 +M6G N1 C15 C16 112.629 1.63 +M6G N1 C15 H14 109.114 1.50 +M6G N1 C15 H15 109.114 1.50 +M6G C16 C15 H14 109.172 2.35 +M6G C16 C15 H15 109.172 2.35 +M6G H14 C15 H15 107.932 1.94 +M6G C14 N1 C15 122.240 1.82 +M6G C14 N1 H16 119.022 3.00 +M6G C15 N1 H16 118.738 1.50 +M6G O4 C14 O3 125.337 1.68 +M6G O4 C14 N1 124.636 1.50 +M6G O3 C14 N1 110.027 1.50 +M6G C4 C32 H17 109.508 1.50 +M6G C4 C32 H18 109.508 1.50 +M6G C4 C32 H19 109.508 1.50 +M6G H17 C32 H18 109.390 1.50 +M6G H17 C32 H19 109.390 1.50 +M6G H18 C32 H19 109.390 1.50 +M6G C2 C31 H20 109.475 1.50 +M6G C2 C31 H21 109.475 1.50 +M6G C2 C31 H22 109.475 1.50 +M6G H20 C31 H21 109.390 1.50 +M6G H20 C31 H22 109.390 1.50 +M6G H21 C31 H22 109.390 1.50 +M6G C12 C13 C29 115.701 3.00 +M6G C12 C13 O2 106.409 1.71 +M6G C12 C13 H23 108.228 1.50 +M6G C29 C13 O2 107.219 3.00 +M6G C29 C13 H23 108.640 2.13 +M6G O2 C13 H23 109.256 2.18 +M6G C30 C29 C13 113.999 3.00 +M6G C30 C29 H24 108.894 2.82 +M6G C30 C29 H25 108.894 2.82 +M6G C13 C29 H24 108.489 1.50 +M6G C13 C29 H25 108.489 1.50 +M6G H24 C29 H25 107.875 1.50 +M6G C29 C30 H26 109.573 1.50 +M6G C29 C30 H27 109.573 1.50 +M6G C29 C30 H28 109.573 1.50 +M6G H26 C30 H27 109.381 1.50 +M6G H26 C30 H28 109.381 1.50 +M6G H27 C30 H28 109.381 1.50 +M6G C11 C12 O10 107.998 3.00 +M6G C11 C12 C13 113.226 3.00 +M6G C11 C12 C36 111.035 1.94 +M6G O10 C12 C13 107.943 3.00 +M6G O10 C12 C36 107.642 3.00 +M6G C13 C12 C36 110.834 2.99 +M6G C12 O10 H29 108.876 3.00 +M6G C12 C36 H30 109.497 1.50 +M6G C12 C36 H31 109.497 1.50 +M6G C12 C36 H32 109.497 1.50 +M6G H30 C36 H31 109.398 2.27 +M6G H30 C36 H32 109.398 2.27 +M6G H31 C36 H32 109.398 2.27 +M6G O9 C11 C10 110.469 1.78 +M6G O9 C11 C12 107.600 2.68 +M6G O9 C11 H33 108.974 1.50 +M6G C10 C11 C12 111.156 3.00 +M6G C10 C11 H33 108.398 2.44 +M6G C12 C11 H33 108.127 1.50 +M6G C9 C10 C11 106.514 1.50 +M6G C9 C10 C35 111.546 1.50 +M6G C9 C10 H34 108.422 1.50 +M6G C11 C10 C35 112.087 2.94 +M6G C11 C10 H34 107.839 1.50 +M6G C35 C10 H34 109.137 1.50 +M6G C10 C35 H35 110.153 2.48 +M6G C10 C35 H36 110.153 2.48 +M6G C10 C35 H37 110.153 2.48 +M6G H35 C35 H36 109.302 2.22 +M6G H35 C35 H37 109.302 2.22 +M6G H36 C35 H37 109.302 2.22 +M6G C26 O9 C11 114.100 1.60 +M6G C28 C26 C27 113.290 1.50 +M6G C28 C26 O8 108.688 3.00 +M6G C28 C26 O9 108.688 3.00 +M6G C27 C26 O8 108.688 3.00 +M6G C27 C26 O9 108.688 3.00 +M6G O8 C26 O9 109.620 1.50 +M6G C26 C27 H38 109.460 1.50 +M6G C26 C27 H39 109.460 1.50 +M6G C26 C27 H40 109.460 1.50 +M6G H38 C27 H39 109.461 1.96 +M6G H38 C27 H40 109.461 1.96 +M6G H39 C27 H40 109.461 1.96 +M6G C26 C28 H41 109.460 1.50 +M6G C26 C28 H42 109.460 1.50 +M6G C26 C28 H43 109.460 1.50 +M6G H41 C28 H42 109.461 1.96 +M6G H41 C28 H43 109.461 1.96 +M6G H42 C28 H43 109.461 1.96 +M6G C26 O8 C9 113.705 2.22 +M6G O8 C9 C8 107.615 3.00 +M6G O8 C9 C10 109.246 1.96 +M6G O8 C9 H44 108.909 1.50 +M6G C8 C9 C10 116.611 1.50 +M6G C8 C9 H44 107.830 1.50 +M6G C10 C9 H44 108.607 1.50 +M6G C9 C8 C34 109.364 1.50 +M6G C9 C8 C7 111.617 3.00 +M6G C9 C8 H45 107.587 1.50 +M6G C34 C8 C7 110.741 3.00 +M6G C34 C8 H45 107.575 1.50 +M6G C7 C8 H45 106.875 2.02 +M6G C8 C34 H46 109.472 1.50 +M6G C8 C34 H47 109.472 1.50 +M6G C8 C34 H48 109.472 1.50 +M6G H46 C34 H47 109.348 1.81 +M6G H46 C34 H48 109.348 1.81 +M6G H47 C34 H48 109.348 1.81 +M6G C8 C7 C6 117.867 3.00 +M6G C8 C7 H49 108.306 1.50 +M6G C8 C7 H50 108.306 1.50 +M6G C6 C7 H49 108.254 1.50 +M6G C6 C7 H50 108.254 1.50 +M6G H49 C7 H50 107.693 2.03 +M6G C6 O7 H51 109.216 1.50 +M6G C6 C33 H52 109.476 1.50 +M6G C6 C33 H53 109.476 1.50 +M6G C6 C33 H54 109.476 1.50 +M6G H52 C33 H53 109.423 1.92 +M6G H52 C33 H54 109.423 1.92 +M6G H53 C33 H54 109.423 1.92 +M6G O6 C23 C24 112.207 2.42 +M6G O6 C23 H55 109.178 1.50 +M6G O6 C23 H56 109.178 1.50 +M6G C24 C23 H55 109.724 1.50 +M6G C24 C23 H56 109.724 1.50 +M6G H55 C23 H56 108.267 1.56 +M6G C25 C24 C23 180.000 3.00 +M6G C24 C25 H57 180.000 3.00 +M6G C16 C17 C18 113.616 3.00 +M6G C16 C17 H58 108.819 1.50 +M6G C16 C17 H59 108.819 1.50 +M6G C18 C17 H58 108.819 1.50 +M6G C18 C17 H59 108.819 1.50 +M6G H58 C17 H59 107.566 1.82 +M6G C17 C18 C19 113.186 3.00 +M6G C17 C18 H60 108.993 1.92 +M6G C17 C18 H61 108.993 1.92 +M6G C19 C18 H60 108.991 1.50 +M6G C19 C18 H61 108.991 1.50 +M6G H60 C18 H61 107.958 2.23 +M6G C18 C19 N2 112.275 3.00 +M6G C18 C19 H62 109.172 2.35 +M6G C18 C19 H63 109.172 2.35 +M6G N2 C19 H62 109.193 1.50 +M6G N2 C19 H63 109.193 1.50 +M6G H62 C19 H63 107.932 1.94 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -495,55 +617,54 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -M6G sp2_sp3_1 O1 C1 C2 C31 0.000 10.0 6 -M6G sp2_sp2_1 O1 C1 O2 C13 180.000 5.0 2 -M6G sp3_sp3_226 C24 C23 O6 C5 180.000 10.0 3 -M6G sp2_sp3_13 C21 N5 C22 H5 0.000 10.0 6 -M6G sp2_sp2_11 O5 C21 N5 C22 0.000 5.0 2 -M6G sp2_sp2_15 O5 C21 N4 C20 0.000 5.0 2 -M6G sp2_sp2_21 N2 C20 N4 C21 180.000 5.0 2 -M6G sp2_sp2_25 N2 C20 N3 H10 180.000 5.0 2 -M6G sp2_sp2_17 N4 C20 N2 C19 180.000 5.0 2 -M6G sp2_sp3_20 C20 N2 C19 C18 120.000 10.0 6 -M6G sp3_sp3_217 N1 C15 C16 C17 180.000 10.0 3 -M6G sp3_sp3_232 C15 C16 C17 C18 180.000 10.0 3 -M6G sp3_sp3_175 C1 C2 C3 C4 180.000 10.0 3 -M6G sp3_sp3_166 C1 C2 C31 H20 180.000 10.0 3 -M6G sp2_sp3_8 C14 N1 C15 C16 120.000 10.0 6 -M6G sp2_sp2_7 O4 C14 N1 C15 0.000 5.0 2 -M6G sp3_sp3_127 C12 C13 C29 C30 180.000 10.0 3 -M6G sp3_sp3_121 O10 C12 C13 C29 60.000 10.0 3 -M6G sp3_sp3_109 C13 C29 C30 H26 180.000 10.0 3 -M6G sp3_sp3_98 C13 C12 O10 H29 60.000 10.0 3 -M6G sp3_sp3_160 O10 C12 C36 H30 60.000 10.0 3 -M6G sp3_sp3_61 O9 C11 C12 O10 180.000 10.0 3 -M6G sp3_sp3_184 C2 C3 C4 C5 180.000 10.0 3 -M6G sp3_sp3_193 C2 C3 O3 C14 180.000 10.0 3 -M6G sp3_sp3_56 C35 C10 C11 C12 180.000 10.0 3 -M6G sp3_sp3_2 C12 C11 O9 C26 -60.000 10.0 3 -M6G sp3_sp3_100 C9 C10 C35 H35 180.000 10.0 3 -M6G sp3_sp3_17 C35 C10 C9 C8 60.000 10.0 3 -M6G sp3_sp3_6 C28 C26 O9 C11 60.000 10.0 3 -M6G sp3_sp3_37 C28 C26 C27 H38 -60.000 10.0 3 -M6G sp3_sp3_28 C27 C26 C28 H41 -60.000 10.0 3 -M6G sp3_sp3_8 C28 C26 O8 C9 -60.000 10.0 3 -M6G sp3_sp3_11 C8 C9 O8 C26 180.000 10.0 3 -M6G sp3_sp3_40 C34 C8 C9 O8 180.000 10.0 3 -M6G sp3_sp3_208 H17 C32 C4 C3 180.000 10.0 3 -M6G sp3_sp3_196 C3 C4 C5 C6 180.000 10.0 3 -M6G sp3_sp3_71 H46 C34 C8 C7 -60.000 10.0 3 -M6G sp3_sp3_80 C6 C7 C8 C34 -60.000 10.0 3 -M6G sp3_sp3_229 C25 C24 C23 O6 180.000 10.0 3 -M6G other_tor_1 C23 C24 C25 H57 180.000 10.0 1 -M6G sp3_sp3_241 C16 C17 C18 C19 180.000 10.0 3 -M6G sp3_sp3_250 C17 C18 C19 N2 180.000 10.0 3 -M6G sp3_sp3_205 C6 C5 O6 C23 180.000 10.0 3 -M6G sp3_sp3_148 C4 C5 C6 O7 180.000 10.0 3 -M6G sp3_sp3_139 O7 C6 C7 C8 180.000 10.0 3 -M6G sp3_sp3_49 C33 C6 O7 H51 180.000 10.0 3 -M6G sp3_sp3_88 H52 C33 C6 O7 180.000 10.0 3 -M6G sp3_sp3_136 C12 C13 O2 C1 180.000 10.0 3 -M6G sp2_sp2_3 O4 C14 O3 C3 180.000 5.0 2 +M6G sp2_sp3_1 O1 C1 C2 C31 0.000 20.0 6 +M6G sp2_sp2_1 O1 C1 O2 C13 180.000 5.0 2 +M6G sp3_sp3_1 C24 C23 O6 C5 180.000 10.0 3 +M6G sp2_sp3_2 C21 N5 C22 H5 0.000 20.0 6 +M6G sp2_sp2_2 O5 C21 N5 C22 0.000 5.0 2 +M6G sp2_sp2_3 O5 C21 N4 C20 0.000 5.0 2 +M6G sp2_sp2_4 N2 C20 N4 C21 180.000 5.0 2 +M6G sp2_sp2_5 N2 C20 N3 H10 180.000 5.0 2 +M6G sp2_sp2_6 N4 C20 N2 C19 180.000 5.0 2 +M6G sp2_sp3_3 C20 N2 C19 C18 120.000 20.0 6 +M6G sp3_sp3_2 N1 C15 C16 C17 180.000 10.0 3 +M6G sp3_sp3_3 C15 C16 C17 C18 180.000 10.0 3 +M6G sp3_sp3_4 C1 C2 C3 C4 180.000 10.0 3 +M6G sp3_sp3_5 C1 C2 C31 H20 180.000 10.0 3 +M6G sp2_sp3_4 C14 N1 C15 C16 120.000 20.0 6 +M6G sp2_sp2_7 O4 C14 N1 C15 0.000 5.0 2 +M6G sp3_sp3_6 C12 C13 C29 C30 180.000 10.0 3 +M6G sp3_sp3_7 O10 C12 C13 C29 60.000 10.0 3 +M6G sp3_sp3_8 C13 C29 C30 H26 180.000 10.0 3 +M6G sp3_sp3_9 C13 C12 O10 H29 60.000 10.0 3 +M6G sp3_sp3_10 O10 C12 C36 H30 60.000 10.0 3 +M6G sp3_sp3_11 O9 C11 C12 O10 180.000 10.0 3 +M6G sp3_sp3_12 C2 C3 C4 C5 180.000 10.0 3 +M6G sp2_sp3_5 C2 C3 O3 C14 180.000 20.0 3 +M6G sp3_sp3_13 C35 C10 C11 C12 180.000 10.0 3 +M6G sp3_sp3_14 C12 C11 O9 C26 -60.000 10.0 3 +M6G sp3_sp3_15 C9 C10 C35 H35 180.000 10.0 3 +M6G sp3_sp3_16 C35 C10 C9 C8 60.000 10.0 3 +M6G sp3_sp3_17 C28 C26 O9 C11 60.000 10.0 3 +M6G sp3_sp3_18 C28 C26 C27 H38 -60.000 10.0 3 +M6G sp3_sp3_19 C27 C26 C28 H41 -60.000 10.0 3 +M6G sp3_sp3_20 C28 C26 O8 C9 -60.000 10.0 3 +M6G sp3_sp3_21 C8 C9 O8 C26 180.000 10.0 3 +M6G sp3_sp3_22 C34 C8 C9 O8 180.000 10.0 3 +M6G sp3_sp3_23 H17 C32 C4 C3 180.000 10.0 3 +M6G sp3_sp3_24 C3 C4 C5 C6 180.000 10.0 3 +M6G sp3_sp3_25 H46 C34 C8 C7 -60.000 10.0 3 +M6G sp3_sp3_26 C6 C7 C8 C34 -60.000 10.0 3 +M6G sp3_sp3_27 C16 C17 C18 C19 180.000 10.0 3 +M6G sp3_sp3_28 C17 C18 C19 N2 180.000 10.0 3 +M6G sp3_sp3_29 C6 C5 O6 C23 180.000 10.0 3 +M6G sp3_sp3_30 C4 C5 C6 O7 180.000 10.0 3 +M6G sp3_sp3_31 O7 C6 C7 C8 180.000 10.0 3 +M6G sp3_sp3_32 C33 C6 O7 H51 180.000 10.0 3 +M6G sp3_sp3_33 H52 C33 C6 O7 180.000 10.0 3 +M6G sp2_sp3_6 C12 C13 O2 C1 180.000 20.0 3 +M6G sp2_sp2_8 O4 C14 O3 C3 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -552,78 +673,95 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -M6G chir_1 C2 C1 C3 C31 negative -M6G chir_2 C3 O3 C2 C4 positive -M6G chir_3 C4 C5 C3 C32 positive -M6G chir_4 C5 O6 C6 C4 negative -M6G chir_5 C6 O7 C5 C7 negative -M6G chir_6 C13 O2 C12 C29 negative -M6G chir_7 C12 O10 C11 C13 negative -M6G chir_8 C11 O9 C12 C10 negative -M6G chir_9 C10 C11 C9 C35 positive -M6G chir_10 C26 O9 O8 C28 both -M6G chir_11 C9 O8 C10 C8 positive -M6G chir_12 C8 C9 C7 C34 negative +M6G chir_1 C2 C1 C3 C31 negative +M6G chir_2 C3 O3 C2 C4 positive +M6G chir_3 C4 C5 C3 C32 positive +M6G chir_4 C5 O6 C6 C4 negative +M6G chir_5 C6 O7 C5 C7 negative +M6G chir_6 C13 O2 C12 C29 negative +M6G chir_7 C12 O10 C11 C13 negative +M6G chir_8 C11 O9 C12 C10 negative +M6G chir_9 C10 C11 C9 C35 positive +M6G chir_10 C9 O8 C10 C8 positive +M6G chir_11 C8 C9 C7 C34 negative +M6G chir_12 C26 O9 O8 C28 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -M6G plan-1 C1 0.020 -M6G plan-1 C2 0.020 -M6G plan-1 O1 0.020 -M6G plan-1 O2 0.020 -M6G plan-2 C21 0.020 -M6G plan-2 C22 0.020 -M6G plan-2 H8 0.020 -M6G plan-2 N5 0.020 -M6G plan-3 C21 0.020 -M6G plan-3 N4 0.020 -M6G plan-3 N5 0.020 -M6G plan-3 O5 0.020 -M6G plan-4 C20 0.020 -M6G plan-4 C21 0.020 -M6G plan-4 H9 0.020 -M6G plan-4 N4 0.020 -M6G plan-5 C20 0.020 -M6G plan-5 N2 0.020 -M6G plan-5 N3 0.020 -M6G plan-5 N4 0.020 -M6G plan-6 C20 0.020 -M6G plan-6 H10 0.020 -M6G plan-6 H64 0.020 -M6G plan-6 N3 0.020 -M6G plan-7 C19 0.020 -M6G plan-7 C20 0.020 -M6G plan-7 H11 0.020 -M6G plan-7 N2 0.020 -M6G plan-8 C14 0.020 -M6G plan-8 C15 0.020 -M6G plan-8 H16 0.020 -M6G plan-8 N1 0.020 -M6G plan-9 C14 0.020 -M6G plan-9 N1 0.020 -M6G plan-9 O3 0.020 -M6G plan-9 O4 0.020 +M6G plan-1 C1 0.020 +M6G plan-1 C2 0.020 +M6G plan-1 O1 0.020 +M6G plan-1 O2 0.020 +M6G plan-2 C21 0.020 +M6G plan-2 C22 0.020 +M6G plan-2 H8 0.020 +M6G plan-2 N5 0.020 +M6G plan-3 C21 0.020 +M6G plan-3 N4 0.020 +M6G plan-3 N5 0.020 +M6G plan-3 O5 0.020 +M6G plan-4 C20 0.020 +M6G plan-4 C21 0.020 +M6G plan-4 H9 0.020 +M6G plan-4 N4 0.020 +M6G plan-5 C20 0.020 +M6G plan-5 N2 0.020 +M6G plan-5 N3 0.020 +M6G plan-5 N4 0.020 +M6G plan-6 C20 0.020 +M6G plan-6 H10 0.020 +M6G plan-6 H64 0.020 +M6G plan-6 N3 0.020 +M6G plan-7 C19 0.020 +M6G plan-7 C20 0.020 +M6G plan-7 H11 0.020 +M6G plan-7 N2 0.020 +M6G plan-8 C14 0.020 +M6G plan-8 C15 0.020 +M6G plan-8 H16 0.020 +M6G plan-8 N1 0.020 +M6G plan-9 C14 0.020 +M6G plan-9 N1 0.020 +M6G plan-9 O3 0.020 +M6G plan-9 O4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +M6G ring-1 C11 NO +M6G ring-1 C10 NO +M6G ring-1 O9 NO +M6G ring-1 C26 NO +M6G ring-1 O8 NO +M6G ring-1 C9 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -M6G SMILES ACDLabs 12.01 C2(OC(C(C)(O)C1C(C)C(OC(O1)(C)C)C(C)CC(C(C(C(C2C)OC(=O)NCCCCCNC(/NC(=O)NC)=N)C)OCC#C)(O)C)CC)=O -M6G InChI InChI 1.03 InChI=1S/C36H63N5O10/c1-12-19-47-28-23(5)27(49-33(44)40-18-16-14-15-17-39-31(37)41-32(43)38-11)24(6)30(42)48-25(13-2)36(10,46)29-22(4)26(50-34(7,8)51-29)21(3)20-35(28,9)45/h1,21-29,45-46H,13-20H2,2-11H3,(H,40,44)(H4,37,38,39,41,43)/t21-,22+,23+,24-,25-,26+,27+,28-,29-,35-,36-/m1/s1 -M6G InChIKey InChI 1.03 JESMGDFXUFCWJZ-DREZOQDVSA-N -M6G SMILES_CANONICAL CACTVS 3.385 CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCCCNC(=N)NC(=O)NC)[C@H](C)[C@@H](OCC#C)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@]1(C)O -M6G SMILES CACTVS 3.385 CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCCCNC(=N)NC(=O)NC)[CH](C)[CH](OCC#C)[C](C)(O)C[CH](C)[CH]2OC(C)(C)O[CH]([CH]2C)[C]1(C)O -M6G SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[H]/N=C(\NCCCCCNC(=O)O[C@H]1[C@@H]([C@H]([C@](C[C@H]([C@H]2[C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]1C)CC)(C)O)OC(O2)(C)C)C)C)(C)O)OCC#C)C)/NC(=O)NC" -M6G SMILES "OpenEye OEToolkits" 1.9.2 CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC(=O)NCCCCCNC(=N)NC(=O)NC)C)OCC#C)(C)O)C)OC(O2)(C)C)C)(C)O +M6G SMILES ACDLabs 12.01 "C2(OC(C(C)(O)C1C(C)C(OC(O1)(C)C)C(C)CC(C(C(C(C2C)OC(=O)NCCCCCNC(/NC(=O)NC)=N)C)OCC#C)(O)C)CC)=O" +M6G InChI InChI 1.03 +;InChI=1S/C36H63N5O10/c1-12-19-47-28-23(5)27(49-33(44)40-18-16-14-15-17-39-31(37)41-32(43)38-11)24(6)30(42)48-25(13-2)36(10,46)29-22(4)26(50-34(7,8)51-29)21(3)20-35(28,9)45/h1,21-29,45-46H,13-20H2,2-11H3,(H,40,44)(H4,37,38,39,41,43)/t21-,22+,23+,24-,25-,26+,27+,28-,29-,35-,36-/m1/s1 +; +M6G InChIKey InChI 1.03 JESMGDFXUFCWJZ-DREZOQDVSA-N +M6G SMILES_CANONICAL CACTVS 3.385 "CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCCCNC(=N)NC(=O)NC)[C@H](C)[C@@H](OCC#C)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@]1(C)O" +M6G SMILES CACTVS 3.385 "CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCCCNC(=N)NC(=O)NC)[CH](C)[CH](OCC#C)[C](C)(O)C[CH](C)[CH]2OC(C)(C)O[CH]([CH]2C)[C]1(C)O" +M6G SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[H]/N=C(\NCCCCCNC(=O)O[C@H]1[C@@H]([C@H]([C@](C[C@H]([C@H]2[C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]1C)CC)(C)O)OC(O2)(C)C)C)C)(C)O)OCC#C)C)/NC(=O)NC" +M6G SMILES "OpenEye OEToolkits" 1.9.2 "CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC(=O)NCCCCCNC(=N)NC(=O)NC)C)OCC#C)(C)O)C)OC(O2)(C)C)C)(C)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -M6G acedrg 243 "dictionary generator" -M6G acedrg_database 11 "data source" -M6G rdkit 2017.03.2 "Chemoinformatics tool" -M6G refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +M6G acedrg 326 "dictionary generator" +M6G acedrg_database 12 "data source" +M6G rdkit 2023.03.3 "Chemoinformatics tool" +M6G servalcat 0.4.120 'optimization tool' diff --git a/m/M6V.cif b/m/M6V.cif index 19209a6bf..ce3364f2c 100644 --- a/m/M6V.cif +++ b/m/M6V.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,254 +7,373 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -M6V M6V "(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {4-[N'-(methylcarbamoyl)carbamimidamido]butyl}carbamate" NON-POLYMER 112 50 . -# +M6V M6V "(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {4-[N'-(methylcarbamoyl)carbamimidamido]butyl}carbamate" NON-POLYMER 112 50 . + data_comp_M6V -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -M6V N1 N NH1 0 -20.687 3.131 -33.554 -M6V C2 C CH1 0 -24.530 4.660 -35.465 -M6V N3 N NH2 1 -18.964 -0.795 -29.242 -M6V C4 C CH1 0 -24.882 3.311 -33.224 -M6V C5 C CH1 0 -24.580 1.947 -32.561 -M6V C6 C CT 0 -25.665 0.839 -32.707 -M6V C21 C CH3 0 -22.033 -1.898 -25.026 -M6V N5 N NH1 0 -21.388 -0.795 -25.700 -M6V C20 C C 0 -20.641 -0.969 -26.816 -M6V O5 O O 0 -20.460 -2.083 -27.326 -M6V N4 N NH1 0 -20.060 0.167 -27.412 -M6V C19 C C 0 -19.280 0.281 -28.538 -M6V N2 N NH1 0 -18.889 1.509 -28.902 -M6V C16 C CH2 0 -18.507 2.523 -32.540 -M6V C15 C CH2 0 -19.417 2.443 -33.752 -M6V C14 C C 0 -21.642 3.159 -34.503 -M6V O4 O O 0 -21.548 2.621 -35.584 -M6V O3 O O2 0 -22.687 3.910 -34.087 -M6V C3 C CH1 0 -24.049 3.553 -34.506 -M6V C31 C CH3 0 -24.764 4.498 -32.247 -M6V C30 C CH3 0 -23.578 4.879 -36.647 -M6V C1 C C 0 -25.934 4.366 -36.010 -M6V O1 O O 0 -26.131 3.555 -36.880 -M6V O2 O O2 0 -26.878 5.102 -35.377 -M6V C13 C CH1 0 -28.249 5.164 -35.885 -M6V C28 C CH2 0 -28.489 6.615 -36.278 -M6V C29 C CH3 0 -27.803 7.016 -37.564 -M6V C12 C CT 0 -29.204 4.555 -34.818 -M6V O10 O OH1 0 -30.553 4.721 -35.301 -M6V C35 C CH3 0 -29.106 5.315 -33.499 -M6V C11 C CH1 0 -28.925 3.046 -34.622 -M6V C10 C CH1 0 -29.602 2.318 -33.451 -M6V C34 C CH3 0 -31.126 2.454 -33.446 -M6V O9 O O2 0 -29.281 2.376 -35.856 -M6V C25 C CT 0 -29.010 0.967 -35.903 -M6V C26 C CH3 0 -27.951 0.764 -36.976 -M6V C27 C CH3 0 -30.295 0.211 -36.215 -M6V O8 O O2 0 -28.443 0.507 -34.666 -M6V C9 C CH1 0 -29.148 0.847 -33.451 -M6V C8 C CH1 0 -28.249 0.383 -32.292 -M6V C33 C CH3 0 -29.100 0.276 -31.023 -M6V C7 C CH2 0 -26.987 1.229 -32.016 -M6V O7 O OH1 0 -25.882 0.673 -34.120 -M6V C32 C CH3 0 -25.150 -0.482 -32.152 -M6V O6 O O2 0 -24.344 2.078 -31.126 -M6V C22 C CH2 0 -22.984 2.080 -30.710 -M6V C23 C CSP 0 -22.445 0.726 -30.595 -M6V C24 C CSP 0 -22.055 -0.377 -30.529 -M6V C17 C CH2 0 -19.036 1.728 -31.360 -M6V C18 C CH2 0 -18.167 1.859 -30.122 -M6V H1 H H 0 -20.824 3.542 -32.795 -M6V H2 H H 0 -24.581 5.490 -34.952 -M6V H3 H H 0 -18.446 -0.729 -29.943 -M6V H62 H H 0 -19.277 -1.580 -29.010 -M6V H4 H H 0 -25.821 3.294 -33.504 -M6V H5 H H 0 -23.754 1.593 -32.984 -M6V H6 H H 0 -21.370 -2.510 -24.669 -M6V H7 H H 0 -22.602 -2.384 -25.645 -M6V H8 H H 0 -22.580 -1.571 -24.294 -M6V H9 H H 0 -21.488 0.027 -25.364 -M6V H10 H H 0 -20.228 0.917 -26.988 -M6V H11 H H 0 -19.078 2.164 -28.358 -M6V H12 H H 0 -18.409 3.463 -32.276 -M6V H13 H H 0 -17.619 2.183 -32.784 -M6V H14 H H 0 -18.959 2.838 -34.525 -M6V H15 H H 0 -19.595 1.501 -33.958 -M6V H16 H H 0 -24.031 2.708 -35.023 -M6V H17 H H 0 -25.416 4.396 -31.532 -M6V H18 H H 0 -24.942 5.329 -32.719 -M6V H19 H H 0 -23.869 4.531 -31.868 -M6V H20 H H 0 -22.766 5.315 -36.336 -M6V H21 H H 0 -24.008 5.442 -37.315 -M6V H22 H H 0 -23.351 4.021 -37.045 -M6V H23 H H 0 -28.332 4.617 -36.704 -M6V H24 H H 0 -28.165 7.193 -35.555 -M6V H25 H H 0 -29.452 6.767 -36.375 -M6V H26 H H 0 -28.059 7.924 -37.800 -M6V H27 H H 0 -28.068 6.409 -38.277 -M6V H28 H H 0 -26.838 6.972 -37.445 -M6V H29 H H 0 -30.660 4.301 -36.030 -M6V H30 H H 0 -29.152 6.271 -33.660 -M6V H31 H H 0 -28.263 5.102 -33.062 -M6V H32 H H 0 -29.841 5.058 -32.917 -M6V H33 H H 0 -27.952 2.958 -34.489 -M6V H34 H H 0 -29.280 2.728 -32.616 -M6V H35 H H 0 -31.377 3.330 -33.116 -M6V H36 H H 0 -31.524 1.781 -32.870 -M6V H37 H H 0 -31.476 2.347 -34.344 -M6V H38 H H 0 -28.185 1.283 -37.764 -M6V H39 H H 0 -27.906 -0.178 -37.210 -M6V H40 H H 0 -27.088 1.056 -36.640 -M6V H41 H H 0 -30.988 0.471 -35.589 -M6V H42 H H 0 -30.132 -0.744 -36.141 -M6V H43 H H 0 -30.581 0.422 -37.120 -M6V H44 H H 0 -29.970 0.278 -33.417 -M6V H45 H H 0 -27.941 -0.532 -32.513 -M6V H46 H H 0 -29.878 -0.282 -31.196 -M6V H47 H H 0 -29.392 1.163 -30.752 -M6V H48 H H 0 -28.573 -0.124 -30.309 -M6V H49 H H 0 -27.185 2.152 -32.248 -M6V H50 H H 0 -26.823 1.212 -31.049 -M6V H51 H H 0 -26.440 1.241 -34.390 -M6V H52 H H 0 -25.194 -0.468 -31.181 -M6V H53 H H 0 -24.229 -0.617 -32.432 -M6V H54 H H 0 -25.697 -1.210 -32.489 -M6V H55 H H 0 -22.919 2.528 -29.835 -M6V H56 H H 0 -22.444 2.594 -31.353 -M6V H57 H H 0 -21.750 -1.279 -30.528 -M6V H58 H H 0 -19.093 0.782 -31.613 -M6V H59 H H 0 -19.941 2.038 -31.147 -M6V H60 H H 0 -17.381 1.280 -30.213 -M6V H61 H H 0 -17.850 2.784 -30.050 +M6V N1 N1 N NH1 0 -20.618 3.815 -32.673 +M6V C2 C1 C CH1 0 -24.536 5.696 -34.012 +M6V N3 N2 N NH2 1 -18.487 -2.102 -30.283 +M6V C4 C2 C CH1 0 -25.053 3.417 -32.697 +M6V C5 C3 C CH1 0 -24.700 1.836 -32.695 +M6V C6 C4 C CT 0 -25.708 0.883 -33.424 +M6V C21 C5 C CH3 0 -21.848 -5.225 -27.378 +M6V N5 N3 N NH1 0 -21.402 -3.865 -27.609 +M6V C20 C6 C C 0 -20.455 -3.470 -28.498 +M6V O5 O1 O O 0 -19.857 -4.252 -29.227 +M6V N4 N4 N NH1 0 -20.134 -2.106 -28.603 +M6V C19 C7 C C 0 -19.230 -1.427 -29.414 +M6V N2 N5 N NH1 0 -19.198 -0.102 -29.236 +M6V C16 C8 C CH2 0 -18.547 2.757 -31.724 +M6V C15 C9 C CH2 0 -19.276 3.290 -32.964 +M6V C14 C10 C C 0 -21.688 3.671 -33.495 +M6V O4 O2 O O 0 -21.664 3.088 -34.567 +M6V O3 O3 O O 0 -22.799 4.291 -32.921 +M6V C3 C11 C CH1 0 -24.116 4.257 -33.601 +M6V C31 C12 C CH3 0 -25.236 4.014 -31.272 +M6V C30 C13 C CH3 0 -23.426 6.479 -34.752 +M6V C1 C14 C C 0 -25.780 5.702 -34.891 +M6V O1 O4 O O 0 -25.773 5.437 -36.069 +M6V O2 O5 O O 0 -26.880 6.046 -34.173 +M6V C13 C15 C CH1 0 -28.218 6.223 -34.753 +M6V C28 C16 C CH2 0 -28.433 7.739 -34.746 +M6V C29 C17 C CH3 0 -27.867 8.536 -35.908 +M6V C12 C18 C CT 0 -29.196 5.258 -34.003 +M6V O10 O6 O OH1 0 -30.547 5.652 -34.347 +M6V C35 C19 C CH3 0 -29.179 5.509 -32.474 +M6V C11 C20 C CH1 0 -28.993 3.754 -34.379 +M6V C10 C21 C CH1 0 -29.729 2.577 -33.666 +M6V C34 C22 C CH3 0 -31.268 2.651 -33.669 +M6V O9 O7 O O2 0 -29.286 3.671 -35.800 +M6V C25 C23 C CT 0 -28.881 2.474 -36.486 +M6V C26 C24 C CH3 0 -27.659 2.822 -37.322 +M6V C27 C25 C CH3 0 -30.058 2.025 -37.344 +M6V O8 O8 O O2 0 -28.481 1.470 -35.531 +M6V C9 C26 C CH1 0 -29.235 1.247 -34.310 +M6V C8 C27 C CH1 0 -28.378 0.265 -33.466 +M6V C33 C28 C CH3 0 -29.274 -0.497 -32.471 +M6V C7 C29 C CH2 0 -27.100 0.781 -32.740 +M6V O7 O9 O OH1 0 -25.836 1.313 -34.807 +M6V C32 C30 C CH3 0 -25.087 -0.510 -33.659 +M6V O6 O10 O O2 0 -24.495 1.319 -31.369 +M6V C22 C31 C CH2 0 -23.157 1.160 -30.878 +M6V C23 C32 C CSP 0 -22.578 -0.149 -31.206 +M6V C24 C33 C CSP 0 -22.115 -1.200 -31.465 +M6V C17 C34 C CH2 0 -19.073 1.414 -31.198 +M6V C18 C35 C CH2 0 -18.391 0.918 -29.921 +M6V H1 H1 H H 0 -20.736 4.260 -31.930 +M6V H2 H2 H H 0 -24.746 6.202 -33.179 +M6V H3 H3 H H 0 -17.915 -1.681 -30.805 +M6V H62 H62 H H 0 -18.559 -2.979 -30.344 +M6V H4 H4 H H 0 -25.947 3.489 -33.113 +M6V H5 H5 H H 0 -23.845 1.740 -33.177 +M6V H6 H6 H H 0 -21.360 -5.867 -27.916 +M6V H7 H7 H H 0 -22.791 -5.299 -27.592 +M6V H8 H8 H H 0 -21.725 -5.452 -26.443 +M6V H9 H9 H H 0 -21.780 -3.249 -27.132 +M6V H10 H10 H H 0 -20.595 -1.609 -28.052 +M6V H11 H11 H H 0 -19.727 0.223 -28.625 +M6V H12 H12 H H 0 -18.618 3.427 -31.008 +M6V H13 H13 H H 0 -17.593 2.659 -31.940 +M6V H14 H14 H H 0 -18.736 4.006 -33.357 +M6V H15 H15 H H 0 -19.340 2.573 -33.628 +M6V H16 H16 H H 0 -24.012 3.754 -34.449 +M6V H17 H17 H H 0 -25.874 3.476 -30.773 +M6V H18 H18 H H 0 -25.572 4.924 -31.332 +M6V H19 H19 H H 0 -24.384 4.016 -30.805 +M6V H20 H20 H H 0 -22.651 6.579 -34.174 +M6V H21 H21 H H 0 -23.759 7.359 -34.996 +M6V H22 H22 H H 0 -23.168 5.999 -35.557 +M6V H23 H23 H H 0 -28.202 5.949 -35.708 +M6V H24 H24 H H 0 -28.047 8.102 -33.921 +M6V H25 H25 H H 0 -29.396 7.916 -34.723 +M6V H26 H26 H H 0 -28.064 9.484 -35.780 +M6V H27 H27 H H 0 -28.273 8.232 -36.742 +M6V H28 H28 H H 0 -26.900 8.410 -35.954 +M6V H29 H29 H H 0 -30.719 5.584 -35.172 +M6V H30 H30 H H 0 -29.905 5.016 -32.048 +M6V H31 H31 H H 0 -29.308 6.457 -32.284 +M6V H32 H32 H H 0 -28.328 5.216 -32.099 +M6V H33 H33 H H 0 -28.026 3.572 -34.246 +M6V H34 H34 H H 0 -29.439 2.587 -32.728 +M6V H35 H35 H H 0 -31.558 3.459 -33.213 +M6V H36 H36 H H 0 -31.647 1.883 -33.208 +M6V H37 H37 H H 0 -31.604 2.670 -34.582 +M6V H38 H38 H H 0 -27.350 2.031 -37.798 +M6V H39 H39 H H 0 -26.951 3.144 -36.743 +M6V H40 H40 H H 0 -27.886 3.518 -37.963 +M6V H41 H41 H H 0 -30.259 2.705 -38.010 +M6V H42 H42 H H 0 -30.841 1.894 -36.783 +M6V H43 H43 H H 0 -29.838 1.188 -37.789 +M6V H44 H44 H H 0 -30.039 0.739 -34.578 +M6V H45 H45 H H 0 -28.041 -0.418 -34.104 +M6V H46 H46 H H 0 -28.773 -1.228 -32.070 +M6V H47 H47 H H 0 -30.047 -0.868 -32.932 +M6V H48 H48 H H 0 -29.577 0.106 -31.770 +M6V H49 H49 H H 0 -26.970 0.225 -31.943 +M6V H50 H50 H H 0 -27.315 1.663 -32.378 +M6V H51 H51 H H 0 -26.276 2.019 -34.856 +M6V H52 H52 H H 0 -24.936 -0.951 -32.802 +M6V H53 H53 H H 0 -24.236 -0.418 -34.129 +M6V H54 H54 H H 0 -25.689 -1.054 -34.200 +M6V H55 H55 H H 0 -23.172 1.265 -29.904 +M6V H56 H56 H H 0 -22.582 1.871 -31.240 +M6V H57 H57 H H 0 -21.740 -2.051 -31.675 +M6V H58 H58 H H 0 -18.958 0.735 -31.899 +M6V H59 H59 H H 0 -20.037 1.498 -31.027 +M6V H60 H60 H H 0 -18.244 1.669 -29.309 +M6V H61 H61 H H 0 -17.517 0.542 -30.148 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +M6V N1 N(CCHH)(COO)(H) +M6V C2 C(CCHO)(CH3)(COO)(H) +M6V N3 N(CNN)(H)2 +M6V C4 C(CCHO)2(CH3)(H) +M6V C5 C(CCCH)(CCCO)(OC)(H) +M6V C6 C(CCHH)(CCHO)(CH3)(OH) +M6V C21 C(NCH)(H)3 +M6V N5 N(CH3)(CNO)(H) +M6V C20 C(NCH)2(O) +M6V O5 O(CNN) +M6V N4 N(CNN)(CNO)(H) +M6V C19 C(NCH)2(NHH) +M6V N2 N(CCHH)(CNN)(H) +M6V C16 C(CCHH)(CHHN)(H)2 +M6V C15 C(CCHH)(NCH)(H)2 +M6V C14 C(NCH)(OC)(O) +M6V O4 O(CNO) +M6V O3 O(CCCH)(CNO) +M6V C3 C(CCCH)2(OC)(H) +M6V C31 C(CCCH)(H)3 +M6V C30 C(CCCH)(H)3 +M6V C1 C(CCCH)(OC)(O) +M6V O1 O(CCO) +M6V O2 O(CCCH)(CCO) +M6V C13 C(CC[6]CO)(CCHH)(OC)(H) +M6V C28 C(CCHO)(CH3)(H)2 +M6V C29 C(CCHH)(H)3 +M6V C12 C(C[6]C[6]O[6]H)(CCHO)(CH3)(OH) +M6V O10 O(CC[6]CC)(H) +M6V C35 C(CC[6]CO)(H)3 +M6V C11 C[6](C[6]C[6]CH)(O[6]C[6])(CCCO)(H){1|H<1>,1|O<2>,3|C<4>} +M6V C10 C[6](C[6]O[6]CH)2(CH3)(H){1|C<4>} +M6V C34 C(C[6]C[6]2H)(H)3 +M6V O9 O[6](C[6]C[6]CH)(C[6]O[6]CC){1|H<1>,2|C<4>} +M6V C25 C[6](O[6]C[6])2(CH3)2{2|H<1>,3|C<4>} +M6V C26 C(C[6]O[6]2C)(H)3 +M6V C27 C(C[6]O[6]2C)(H)3 +M6V O8 O[6](C[6]C[6]CH)(C[6]O[6]CC){1|H<1>,2|C<4>} +M6V C9 C[6](C[6]C[6]CH)(O[6]C[6])(CCCH)(H){1|H<1>,1|O<2>,3|C<4>} +M6V C8 C(C[6]C[6]O[6]H)(CCHH)(CH3)(H) +M6V C33 C(CC[6]CH)(H)3 +M6V C7 C(CC[6]CH)(CCCO)(H)2 +M6V O7 O(CC3)(H) +M6V C32 C(CCCO)(H)3 +M6V O6 O(CCCH)(CCHH) +M6V C22 C(CC)(OC)(H)2 +M6V C23 C(CHHO)(CH) +M6V C24 C(CC)(H) +M6V C17 C(CCHH)(CHHN)(H)2 +M6V C18 C(CCHH)(NCH)(H)2 +M6V H1 H(NCC) +M6V H2 H(CC3) +M6V H3 H(NCH) +M6V H62 H(NCH) +M6V H4 H(CC3) +M6V H5 H(CCCO) +M6V H6 H(CHHN) +M6V H7 H(CHHN) +M6V H8 H(CHHN) +M6V H9 H(NCC) +M6V H10 H(NCC) +M6V H11 H(NCC) +M6V H12 H(CCCH) +M6V H13 H(CCCH) +M6V H14 H(CCHN) +M6V H15 H(CCHN) +M6V H16 H(CCCO) +M6V H17 H(CCHH) +M6V H18 H(CCHH) +M6V H19 H(CCHH) +M6V H20 H(CCHH) +M6V H21 H(CCHH) +M6V H22 H(CCHH) +M6V H23 H(CCCO) +M6V H24 H(CCCH) +M6V H25 H(CCCH) +M6V H26 H(CCHH) +M6V H27 H(CCHH) +M6V H28 H(CCHH) +M6V H29 H(OC) +M6V H30 H(CCHH) +M6V H31 H(CCHH) +M6V H32 H(CCHH) +M6V H33 H(C[6]C[6]O[6]C) +M6V H34 H(C[6]C[6]2C) +M6V H35 H(CC[6]HH) +M6V H36 H(CC[6]HH) +M6V H37 H(CC[6]HH) +M6V H38 H(CC[6]HH) +M6V H39 H(CC[6]HH) +M6V H40 H(CC[6]HH) +M6V H41 H(CC[6]HH) +M6V H42 H(CC[6]HH) +M6V H43 H(CC[6]HH) +M6V H44 H(C[6]C[6]O[6]C) +M6V H45 H(CC[6]CC) +M6V H46 H(CCHH) +M6V H47 H(CCHH) +M6V H48 H(CCHH) +M6V H49 H(CCCH) +M6V H50 H(CCCH) +M6V H51 H(OC) +M6V H52 H(CCHH) +M6V H53 H(CCHH) +M6V H54 H(CCHH) +M6V H55 H(CCHO) +M6V H56 H(CCHO) +M6V H57 H(CC) +M6V H58 H(CCCH) +M6V H59 H(CCCH) +M6V H60 H(CCHN) +M6V H61 H(CCHN) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -M6V C25 C27 SINGLE n 1.520 0.0136 1.520 0.0136 -M6V C25 C26 SINGLE n 1.520 0.0136 1.520 0.0136 -M6V C25 O8 SINGLE n 1.429 0.0100 1.429 0.0100 -M6V O9 C25 SINGLE n 1.429 0.0100 1.429 0.0100 -M6V O8 C9 SINGLE n 1.438 0.0100 1.438 0.0100 -M6V C11 O9 SINGLE n 1.437 0.0151 1.437 0.0151 -M6V C1 O1 DOUBLE n 1.203 0.0150 1.203 0.0150 -M6V C6 O7 SINGLE n 1.437 0.0141 1.437 0.0141 -M6V C9 C8 SINGLE n 1.531 0.0100 1.531 0.0100 -M6V C10 C9 SINGLE n 1.530 0.0100 1.530 0.0100 -M6V C11 C10 SINGLE n 1.530 0.0100 1.530 0.0100 -M6V C12 C11 SINGLE n 1.537 0.0100 1.537 0.0100 -M6V C6 C32 SINGLE n 1.520 0.0101 1.520 0.0101 -M6V C2 C30 SINGLE n 1.531 0.0104 1.531 0.0104 -M6V C8 C33 SINGLE n 1.528 0.0100 1.528 0.0100 -M6V C8 C7 SINGLE n 1.535 0.0100 1.535 0.0100 -M6V C12 O10 SINGLE n 1.441 0.0113 1.441 0.0113 -M6V C10 C34 SINGLE n 1.526 0.0100 1.526 0.0100 -M6V C2 C1 SINGLE n 1.521 0.0200 1.521 0.0200 -M6V C1 O2 SINGLE n 1.343 0.0132 1.343 0.0132 -M6V C6 C7 SINGLE n 1.533 0.0100 1.533 0.0100 -M6V C5 C6 SINGLE n 1.547 0.0100 1.547 0.0100 -M6V C13 C12 SINGLE n 1.548 0.0100 1.548 0.0100 -M6V C13 C28 SINGLE n 1.519 0.0116 1.519 0.0116 -M6V O2 C13 SINGLE n 1.454 0.0123 1.454 0.0123 -M6V C28 C29 SINGLE n 1.511 0.0200 1.511 0.0200 -M6V C12 C35 SINGLE n 1.522 0.0100 1.522 0.0100 -M6V C14 O4 DOUBLE n 1.210 0.0102 1.210 0.0102 -M6V C2 C3 SINGLE n 1.536 0.0100 1.536 0.0100 -M6V C4 C3 SINGLE n 1.537 0.0114 1.537 0.0114 -M6V O3 C3 SINGLE n 1.459 0.0134 1.459 0.0134 -M6V C4 C5 SINGLE n 1.533 0.0100 1.533 0.0100 -M6V C5 O6 SINGLE n 1.439 0.0183 1.439 0.0183 -M6V C4 C31 SINGLE n 1.534 0.0118 1.534 0.0118 -M6V C14 O3 SINGLE n 1.347 0.0100 1.347 0.0100 -M6V N1 C14 SINGLE n 1.340 0.0141 1.340 0.0141 -M6V C23 C24 TRIPLE n 1.171 0.0134 1.171 0.0134 -M6V O6 C22 SINGLE n 1.418 0.0110 1.418 0.0110 -M6V N1 C15 SINGLE n 1.455 0.0131 1.455 0.0131 -M6V C16 C15 SINGLE n 1.517 0.0143 1.517 0.0143 -M6V C22 C23 SINGLE n 1.462 0.0100 1.462 0.0100 -M6V C21 N5 SINGLE n 1.443 0.0100 1.443 0.0100 -M6V C20 O5 DOUBLE n 1.235 0.0158 1.235 0.0158 -M6V C16 C17 SINGLE n 1.519 0.0150 1.519 0.0150 -M6V N5 C20 SINGLE n 1.345 0.0158 1.345 0.0158 -M6V C17 C18 SINGLE n 1.517 0.0143 1.517 0.0143 -M6V C20 N4 SINGLE n 1.399 0.0142 1.399 0.0142 -M6V N3 C19 DOUBLE n 1.318 0.0103 1.318 0.0103 -M6V N4 C19 SINGLE n 1.361 0.0133 1.361 0.0133 -M6V C19 N2 SINGLE n 1.331 0.0100 1.331 0.0100 -M6V N2 C18 SINGLE n 1.456 0.0136 1.456 0.0136 -M6V N1 H1 SINGLE n 1.016 0.0100 0.872 0.0200 -M6V C2 H2 SINGLE n 1.089 0.0100 0.979 0.0200 -M6V N3 H3 SINGLE n 1.016 0.0100 0.879 0.0200 -M6V N3 H62 SINGLE n 1.016 0.0100 0.879 0.0200 -M6V C4 H4 SINGLE n 1.089 0.0100 0.988 0.0186 -M6V C5 H5 SINGLE n 1.089 0.0100 0.992 0.0184 -M6V C21 H6 SINGLE n 1.089 0.0100 0.971 0.0198 -M6V C21 H7 SINGLE n 1.089 0.0100 0.971 0.0198 -M6V C21 H8 SINGLE n 1.089 0.0100 0.971 0.0198 -M6V N5 H9 SINGLE n 1.016 0.0100 0.894 0.0200 -M6V N4 H10 SINGLE n 1.016 0.0100 0.878 0.0200 -M6V N2 H11 SINGLE n 1.016 0.0100 0.872 0.0200 -M6V C16 H12 SINGLE n 1.089 0.0100 0.981 0.0160 -M6V C16 H13 SINGLE n 1.089 0.0100 0.981 0.0160 -M6V C15 H14 SINGLE n 1.089 0.0100 0.981 0.0152 -M6V C15 H15 SINGLE n 1.089 0.0100 0.981 0.0152 -M6V C3 H16 SINGLE n 1.089 0.0100 0.991 0.0106 -M6V C31 H17 SINGLE n 1.089 0.0100 0.973 0.0146 -M6V C31 H18 SINGLE n 1.089 0.0100 0.973 0.0146 -M6V C31 H19 SINGLE n 1.089 0.0100 0.973 0.0146 -M6V C30 H20 SINGLE n 1.089 0.0100 0.973 0.0141 -M6V C30 H21 SINGLE n 1.089 0.0100 0.973 0.0141 -M6V C30 H22 SINGLE n 1.089 0.0100 0.973 0.0141 -M6V C13 H23 SINGLE n 1.089 0.0100 0.990 0.0148 -M6V C28 H24 SINGLE n 1.089 0.0100 0.981 0.0160 -M6V C28 H25 SINGLE n 1.089 0.0100 0.981 0.0160 -M6V C29 H26 SINGLE n 1.089 0.0100 0.973 0.0157 -M6V C29 H27 SINGLE n 1.089 0.0100 0.973 0.0157 -M6V C29 H28 SINGLE n 1.089 0.0100 0.973 0.0157 -M6V O10 H29 SINGLE n 0.970 0.0120 0.848 0.0200 -M6V C35 H30 SINGLE n 1.089 0.0100 0.973 0.0146 -M6V C35 H31 SINGLE n 1.089 0.0100 0.973 0.0146 -M6V C35 H32 SINGLE n 1.089 0.0100 0.973 0.0146 -M6V C11 H33 SINGLE n 1.089 0.0100 0.989 0.0172 -M6V C10 H34 SINGLE n 1.089 0.0100 0.988 0.0159 -M6V C34 H35 SINGLE n 1.089 0.0100 0.971 0.0171 -M6V C34 H36 SINGLE n 1.089 0.0100 0.971 0.0171 -M6V C34 H37 SINGLE n 1.089 0.0100 0.971 0.0171 -M6V C26 H38 SINGLE n 1.089 0.0100 0.972 0.0169 -M6V C26 H39 SINGLE n 1.089 0.0100 0.972 0.0169 -M6V C26 H40 SINGLE n 1.089 0.0100 0.972 0.0169 -M6V C27 H41 SINGLE n 1.089 0.0100 0.972 0.0169 -M6V C27 H42 SINGLE n 1.089 0.0100 0.972 0.0169 -M6V C27 H43 SINGLE n 1.089 0.0100 0.972 0.0169 -M6V C9 H44 SINGLE n 1.089 0.0100 1.000 0.0100 -M6V C8 H45 SINGLE n 1.089 0.0100 0.991 0.0104 -M6V C33 H46 SINGLE n 1.089 0.0100 0.973 0.0146 -M6V C33 H47 SINGLE n 1.089 0.0100 0.973 0.0146 -M6V C33 H48 SINGLE n 1.089 0.0100 0.973 0.0146 -M6V C7 H49 SINGLE n 1.089 0.0100 0.981 0.0160 -M6V C7 H50 SINGLE n 1.089 0.0100 0.981 0.0160 -M6V O7 H51 SINGLE n 0.970 0.0120 0.848 0.0200 -M6V C32 H52 SINGLE n 1.089 0.0100 0.972 0.0148 -M6V C32 H53 SINGLE n 1.089 0.0100 0.972 0.0148 -M6V C32 H54 SINGLE n 1.089 0.0100 0.972 0.0148 -M6V C22 H55 SINGLE n 1.089 0.0100 0.985 0.0100 -M6V C22 H56 SINGLE n 1.089 0.0100 0.985 0.0100 -M6V C24 H57 SINGLE n 1.048 0.0100 0.950 0.0200 -M6V C17 H58 SINGLE n 1.089 0.0100 0.981 0.0160 -M6V C17 H59 SINGLE n 1.089 0.0100 0.981 0.0160 -M6V C18 H60 SINGLE n 1.089 0.0100 0.981 0.0152 -M6V C18 H61 SINGLE n 1.089 0.0100 0.981 0.0152 +M6V C25 C27 SINGLE n 1.516 0.0100 1.516 0.0100 +M6V C25 C26 SINGLE n 1.516 0.0100 1.516 0.0100 +M6V C25 O8 SINGLE n 1.429 0.0100 1.429 0.0100 +M6V O9 C25 SINGLE n 1.429 0.0100 1.429 0.0100 +M6V O8 C9 SINGLE n 1.439 0.0100 1.439 0.0100 +M6V C11 O9 SINGLE n 1.435 0.0119 1.435 0.0119 +M6V C1 O1 DOUBLE n 1.204 0.0100 1.204 0.0100 +M6V C6 O7 SINGLE n 1.441 0.0145 1.441 0.0145 +M6V C9 C8 SINGLE n 1.531 0.0100 1.531 0.0100 +M6V C10 C9 SINGLE n 1.532 0.0105 1.532 0.0105 +M6V C11 C10 SINGLE n 1.532 0.0116 1.532 0.0116 +M6V C12 C11 SINGLE n 1.540 0.0100 1.540 0.0100 +M6V C6 C32 SINGLE n 1.520 0.0156 1.520 0.0156 +M6V C2 C30 SINGLE n 1.523 0.0200 1.523 0.0200 +M6V C8 C33 SINGLE n 1.529 0.0100 1.529 0.0100 +M6V C8 C7 SINGLE n 1.526 0.0130 1.526 0.0130 +M6V C12 O10 SINGLE n 1.436 0.0159 1.436 0.0159 +M6V C10 C34 SINGLE n 1.532 0.0100 1.532 0.0100 +M6V C2 C1 SINGLE n 1.517 0.0100 1.517 0.0100 +M6V C1 O2 SINGLE n 1.345 0.0130 1.345 0.0130 +M6V C6 C7 SINGLE n 1.535 0.0100 1.535 0.0100 +M6V C5 C6 SINGLE n 1.543 0.0100 1.543 0.0100 +M6V C13 C12 SINGLE n 1.545 0.0100 1.545 0.0100 +M6V C13 C28 SINGLE n 1.521 0.0100 1.521 0.0100 +M6V O2 C13 SINGLE n 1.455 0.0121 1.455 0.0121 +M6V C28 C29 SINGLE n 1.511 0.0200 1.511 0.0200 +M6V C12 C35 SINGLE n 1.520 0.0156 1.520 0.0156 +M6V C14 O4 DOUBLE n 1.217 0.0100 1.217 0.0100 +M6V C2 C3 SINGLE n 1.534 0.0120 1.534 0.0120 +M6V C4 C3 SINGLE n 1.532 0.0100 1.532 0.0100 +M6V O3 C3 SINGLE n 1.463 0.0131 1.463 0.0131 +M6V C4 C5 SINGLE n 1.539 0.0190 1.539 0.0190 +M6V C5 O6 SINGLE n 1.423 0.0100 1.423 0.0100 +M6V C4 C31 SINGLE n 1.526 0.0167 1.526 0.0167 +M6V C14 O3 SINGLE n 1.360 0.0192 1.360 0.0192 +M6V N1 C14 SINGLE n 1.346 0.0125 1.346 0.0125 +M6V C23 C24 TRIPLE n 1.177 0.0139 1.177 0.0139 +M6V O6 C22 SINGLE n 1.421 0.0111 1.421 0.0111 +M6V N1 C15 SINGLE n 1.464 0.0100 1.464 0.0100 +M6V C16 C15 SINGLE n 1.521 0.0200 1.521 0.0200 +M6V C22 C23 SINGLE n 1.468 0.0100 1.468 0.0100 +M6V C21 N5 SINGLE n 1.446 0.0100 1.446 0.0100 +M6V C20 O5 DOUBLE n 1.219 0.0160 1.219 0.0160 +M6V C16 C17 SINGLE n 1.519 0.0200 1.519 0.0200 +M6V N5 C20 SINGLE n 1.345 0.0130 1.345 0.0130 +M6V C17 C18 SINGLE n 1.521 0.0200 1.521 0.0200 +M6V C20 N4 SINGLE n 1.393 0.0135 1.393 0.0135 +M6V N3 C19 DOUBLE n 1.321 0.0100 1.321 0.0100 +M6V N4 C19 SINGLE n 1.380 0.0100 1.380 0.0100 +M6V C19 N2 SINGLE n 1.326 0.0100 1.326 0.0100 +M6V N2 C18 SINGLE n 1.467 0.0100 1.467 0.0100 +M6V N1 H1 SINGLE n 1.013 0.0120 0.871 0.0200 +M6V C2 H2 SINGLE n 1.092 0.0100 0.997 0.0100 +M6V N3 H3 SINGLE n 1.013 0.0120 0.884 0.0200 +M6V N3 H62 SINGLE n 1.013 0.0120 0.884 0.0200 +M6V C4 H4 SINGLE n 1.092 0.0100 0.992 0.0178 +M6V C5 H5 SINGLE n 1.092 0.0100 0.985 0.0100 +M6V C21 H6 SINGLE n 1.092 0.0100 0.970 0.0200 +M6V C21 H7 SINGLE n 1.092 0.0100 0.970 0.0200 +M6V C21 H8 SINGLE n 1.092 0.0100 0.970 0.0200 +M6V N5 H9 SINGLE n 1.013 0.0120 0.866 0.0200 +M6V N4 H10 SINGLE n 1.013 0.0120 0.873 0.0182 +M6V N2 H11 SINGLE n 1.013 0.0120 0.871 0.0200 +M6V C16 H12 SINGLE n 1.092 0.0100 0.982 0.0161 +M6V C16 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +M6V C15 H14 SINGLE n 1.092 0.0100 0.979 0.0175 +M6V C15 H15 SINGLE n 1.092 0.0100 0.979 0.0175 +M6V C3 H16 SINGLE n 1.092 0.0100 0.991 0.0101 +M6V C31 H17 SINGLE n 1.092 0.0100 0.972 0.0156 +M6V C31 H18 SINGLE n 1.092 0.0100 0.972 0.0156 +M6V C31 H19 SINGLE n 1.092 0.0100 0.972 0.0156 +M6V C30 H20 SINGLE n 1.092 0.0100 0.972 0.0148 +M6V C30 H21 SINGLE n 1.092 0.0100 0.972 0.0148 +M6V C30 H22 SINGLE n 1.092 0.0100 0.972 0.0148 +M6V C13 H23 SINGLE n 1.092 0.0100 0.993 0.0200 +M6V C28 H24 SINGLE n 1.092 0.0100 0.980 0.0118 +M6V C28 H25 SINGLE n 1.092 0.0100 0.980 0.0118 +M6V C29 H26 SINGLE n 1.092 0.0100 0.976 0.0140 +M6V C29 H27 SINGLE n 1.092 0.0100 0.976 0.0140 +M6V C29 H28 SINGLE n 1.092 0.0100 0.976 0.0140 +M6V O10 H29 SINGLE n 0.972 0.0180 0.838 0.0200 +M6V C35 H30 SINGLE n 1.092 0.0100 0.975 0.0146 +M6V C35 H31 SINGLE n 1.092 0.0100 0.975 0.0146 +M6V C35 H32 SINGLE n 1.092 0.0100 0.975 0.0146 +M6V C11 H33 SINGLE n 1.092 0.0100 0.989 0.0174 +M6V C10 H34 SINGLE n 1.092 0.0100 0.983 0.0117 +M6V C34 H35 SINGLE n 1.092 0.0100 0.972 0.0143 +M6V C34 H36 SINGLE n 1.092 0.0100 0.972 0.0143 +M6V C34 H37 SINGLE n 1.092 0.0100 0.972 0.0143 +M6V C26 H38 SINGLE n 1.092 0.0100 0.972 0.0162 +M6V C26 H39 SINGLE n 1.092 0.0100 0.972 0.0162 +M6V C26 H40 SINGLE n 1.092 0.0100 0.972 0.0162 +M6V C27 H41 SINGLE n 1.092 0.0100 0.972 0.0162 +M6V C27 H42 SINGLE n 1.092 0.0100 0.972 0.0162 +M6V C27 H43 SINGLE n 1.092 0.0100 0.972 0.0162 +M6V C9 H44 SINGLE n 1.092 0.0100 0.987 0.0111 +M6V C8 H45 SINGLE n 1.092 0.0100 0.994 0.0151 +M6V C33 H46 SINGLE n 1.092 0.0100 0.972 0.0156 +M6V C33 H47 SINGLE n 1.092 0.0100 0.972 0.0156 +M6V C33 H48 SINGLE n 1.092 0.0100 0.972 0.0156 +M6V C7 H49 SINGLE n 1.092 0.0100 0.979 0.0102 +M6V C7 H50 SINGLE n 1.092 0.0100 0.979 0.0102 +M6V O7 H51 SINGLE n 0.972 0.0180 0.838 0.0200 +M6V C32 H52 SINGLE n 1.092 0.0100 0.975 0.0146 +M6V C32 H53 SINGLE n 1.092 0.0100 0.975 0.0146 +M6V C32 H54 SINGLE n 1.092 0.0100 0.975 0.0146 +M6V C22 H55 SINGLE n 1.092 0.0100 0.980 0.0185 +M6V C22 H56 SINGLE n 1.092 0.0100 0.980 0.0185 +M6V C24 H57 SINGLE n 1.044 0.0220 0.953 0.0200 +M6V C17 H58 SINGLE n 1.092 0.0100 0.982 0.0161 +M6V C17 H59 SINGLE n 1.092 0.0100 0.982 0.0161 +M6V C18 H60 SINGLE n 1.092 0.0100 0.979 0.0175 +M6V C18 H61 SINGLE n 1.092 0.0100 0.979 0.0175 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -263,216 +381,217 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -M6V C14 N1 C15 121.872 1.50 -M6V C14 N1 H1 119.301 1.50 -M6V C15 N1 H1 118.828 1.50 -M6V C30 C2 C1 110.113 2.62 -M6V C30 C2 C3 112.124 1.77 -M6V C30 C2 H2 109.059 1.50 -M6V C1 C2 C3 110.587 2.32 -M6V C1 C2 H2 107.456 2.04 -M6V C3 C2 H2 107.398 1.50 -M6V C19 N3 H3 119.689 1.50 -M6V C19 N3 H62 119.689 1.50 -M6V H3 N3 H62 120.621 2.09 -M6V C3 C4 C5 112.308 2.04 -M6V C3 C4 C31 110.589 1.50 -M6V C3 C4 H4 107.580 1.50 -M6V C5 C4 C31 111.475 1.50 -M6V C5 C4 H4 107.173 1.50 -M6V C31 C4 H4 107.070 1.50 -M6V C6 C5 C4 111.094 2.85 -M6V C6 C5 O6 109.482 3.00 -M6V C6 C5 H5 107.955 1.50 -M6V C4 C5 O6 109.862 2.13 -M6V C4 C5 H5 108.131 1.50 -M6V O6 C5 H5 108.915 1.50 -M6V O7 C6 C32 109.714 1.50 -M6V O7 C6 C7 107.760 2.12 -M6V O7 C6 C5 107.804 2.98 -M6V C32 C6 C7 111.119 1.58 -M6V C32 C6 C5 111.297 1.84 -M6V C7 C6 C5 111.264 1.50 -M6V N5 C21 H6 110.997 1.85 -M6V N5 C21 H7 110.997 1.85 -M6V N5 C21 H8 110.997 1.85 -M6V H6 C21 H7 109.279 1.79 -M6V H6 C21 H8 109.279 1.79 -M6V H7 C21 H8 109.279 1.79 -M6V C21 N5 C20 121.744 2.00 -M6V C21 N5 H9 118.977 1.50 -M6V C20 N5 H9 119.279 2.29 -M6V O5 C20 N5 122.453 1.50 -M6V O5 C20 N4 119.777 1.77 -M6V N5 C20 N4 117.770 1.50 -M6V C20 N4 C19 127.642 3.00 -M6V C20 N4 H10 115.946 2.37 -M6V C19 N4 H10 116.412 1.80 -M6V N3 C19 N4 120.375 2.74 -M6V N3 C19 N2 121.095 1.50 -M6V N4 C19 N2 118.530 3.00 -M6V C19 N2 C18 124.700 1.50 -M6V C19 N2 H11 117.447 2.01 -M6V C18 N2 H11 117.853 1.50 -M6V C15 C16 C17 112.652 1.50 -M6V C15 C16 H12 108.956 1.50 -M6V C15 C16 H13 108.956 1.50 -M6V C17 C16 H12 108.999 1.50 -M6V C17 C16 H13 108.999 1.50 -M6V H12 C16 H13 107.927 1.57 -M6V N1 C15 C16 112.766 1.50 -M6V N1 C15 H14 109.015 1.50 -M6V N1 C15 H15 109.015 1.50 -M6V C16 C15 H14 109.197 1.51 -M6V C16 C15 H15 109.197 1.51 -M6V H14 C15 H15 107.877 1.50 -M6V O4 C14 O3 125.284 1.50 -M6V O4 C14 N1 124.620 1.50 -M6V O3 C14 N1 110.098 1.50 -M6V C3 O3 C14 116.876 1.50 -M6V C2 C3 C4 116.131 2.20 -M6V C2 C3 O3 106.864 2.42 -M6V C2 C3 H16 107.902 1.50 -M6V C4 C3 O3 107.304 1.57 -M6V C4 C3 H16 108.887 1.50 -M6V O3 C3 H16 109.221 1.50 -M6V C4 C31 H17 109.455 1.50 -M6V C4 C31 H18 109.455 1.50 -M6V C4 C31 H19 109.455 1.50 -M6V H17 C31 H18 109.411 1.50 -M6V H17 C31 H19 109.411 1.50 -M6V H18 C31 H19 109.411 1.50 -M6V C2 C30 H20 109.532 1.50 -M6V C2 C30 H21 109.532 1.50 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108.221 1.50 +M6V C3 C2 H2 107.922 1.50 +M6V C19 N3 H3 119.635 1.50 +M6V C19 N3 H62 119.635 1.50 +M6V H3 N3 H62 120.731 3.00 +M6V C3 C4 C5 112.576 3.00 +M6V C3 C4 C31 111.102 1.50 +M6V C3 C4 H4 107.320 1.50 +M6V C5 C4 C31 111.417 2.14 +M6V C5 C4 H4 107.193 1.50 +M6V C31 C4 H4 107.213 1.50 +M6V C6 C5 C4 110.837 3.00 +M6V C6 C5 O6 108.733 2.08 +M6V C6 C5 H5 107.933 1.50 +M6V C4 C5 O6 109.700 3.00 +M6V C4 C5 H5 108.099 1.50 +M6V O6 C5 H5 108.716 2.22 +M6V O7 C6 C32 108.585 3.00 +M6V O7 C6 C7 107.503 3.00 +M6V O7 C6 C5 107.770 3.00 +M6V C32 C6 C7 111.197 2.43 +M6V C32 C6 C5 111.283 2.33 +M6V C7 C6 C5 111.057 2.01 +M6V N5 C21 H6 110.442 3.00 +M6V N5 C21 H7 110.442 3.00 +M6V N5 C21 H8 110.442 3.00 +M6V H6 C21 H7 109.325 3.00 +M6V H6 C21 H8 109.325 3.00 +M6V H7 C21 H8 109.325 3.00 +M6V C21 N5 C20 121.500 3.00 +M6V C21 N5 H9 119.006 2.04 +M6V C20 N5 H9 119.494 3.00 +M6V O5 C20 N5 122.213 1.50 +M6V O5 C20 N4 119.765 3.00 +M6V N5 C20 N4 118.022 2.69 +M6V C20 N4 C19 127.614 3.00 +M6V C20 N4 H10 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H18 C31 H19 109.390 1.50 +M6V C2 C30 H20 109.475 1.50 +M6V C2 C30 H21 109.475 1.50 +M6V C2 C30 H22 109.475 1.50 +M6V H20 C30 H21 109.390 1.50 +M6V H20 C30 H22 109.390 1.50 +M6V H21 C30 H22 109.390 1.50 +M6V O1 C1 C2 124.586 1.50 +M6V O1 C1 O2 123.546 2.84 +M6V C2 C1 O2 111.868 1.50 +M6V C1 O2 C13 117.924 1.97 +M6V C12 C13 C28 115.701 3.00 +M6V C12 C13 O2 106.409 1.71 +M6V C12 C13 H23 108.228 1.50 +M6V C28 C13 O2 107.219 3.00 +M6V C28 C13 H23 108.640 2.13 +M6V O2 C13 H23 109.256 2.18 +M6V C13 C28 C29 113.999 3.00 +M6V C13 C28 H24 108.489 1.50 +M6V C13 C28 H25 108.489 1.50 +M6V C29 C28 H24 108.894 2.82 +M6V C29 C28 H25 108.894 2.82 +M6V H24 C28 H25 107.875 1.50 +M6V C28 C29 H26 109.573 1.50 +M6V C28 C29 H27 109.573 1.50 +M6V C28 C29 H28 109.573 1.50 +M6V H26 C29 H27 109.381 1.50 +M6V H26 C29 H28 109.381 1.50 +M6V H27 C29 H28 109.381 1.50 +M6V C11 C12 O10 107.998 3.00 +M6V C11 C12 C13 113.226 3.00 +M6V C11 C12 C35 111.035 1.94 +M6V O10 C12 C13 107.943 3.00 +M6V O10 C12 C35 107.642 3.00 +M6V C13 C12 C35 110.834 2.99 +M6V C12 O10 H29 108.876 3.00 +M6V C12 C35 H30 109.497 1.50 +M6V C12 C35 H31 109.497 1.50 +M6V C12 C35 H32 109.497 1.50 +M6V H30 C35 H31 109.398 2.27 +M6V H30 C35 H32 109.398 2.27 +M6V H31 C35 H32 109.398 2.27 +M6V O9 C11 C10 110.469 1.78 +M6V O9 C11 C12 107.600 2.68 +M6V O9 C11 H33 108.974 1.50 +M6V C10 C11 C12 111.156 3.00 +M6V C10 C11 H33 108.398 2.44 +M6V C12 C11 H33 108.127 1.50 +M6V C9 C10 C11 106.514 1.50 +M6V C9 C10 C34 111.546 1.50 +M6V C9 C10 H34 108.422 1.50 +M6V C11 C10 C34 112.087 2.94 +M6V C11 C10 H34 107.839 1.50 +M6V C34 C10 H34 109.137 1.50 +M6V C10 C34 H35 110.153 2.48 +M6V C10 C34 H36 110.153 2.48 +M6V C10 C34 H37 110.153 2.48 +M6V H35 C34 H36 109.302 2.22 +M6V H35 C34 H37 109.302 2.22 +M6V H36 C34 H37 109.302 2.22 +M6V C25 O9 C11 114.100 1.60 +M6V C27 C25 C26 113.290 1.50 +M6V C27 C25 O8 108.688 3.00 +M6V C27 C25 O9 108.688 3.00 +M6V C26 C25 O8 108.688 3.00 +M6V C26 C25 O9 108.688 3.00 +M6V O8 C25 O9 109.620 1.50 +M6V C25 C26 H38 109.460 1.50 +M6V C25 C26 H39 109.460 1.50 +M6V C25 C26 H40 109.460 1.50 +M6V H38 C26 H39 109.461 1.96 +M6V H38 C26 H40 109.461 1.96 +M6V H39 C26 H40 109.461 1.96 +M6V C25 C27 H41 109.460 1.50 +M6V C25 C27 H42 109.460 1.50 +M6V C25 C27 H43 109.460 1.50 +M6V H41 C27 H42 109.461 1.96 +M6V H41 C27 H43 109.461 1.96 +M6V H42 C27 H43 109.461 1.96 +M6V C25 O8 C9 113.705 2.22 +M6V O8 C9 C8 107.615 3.00 +M6V O8 C9 C10 109.246 1.96 +M6V O8 C9 H44 108.909 1.50 +M6V C8 C9 C10 116.611 1.50 +M6V C8 C9 H44 107.830 1.50 +M6V C10 C9 H44 108.607 1.50 +M6V C9 C8 C33 109.364 1.50 +M6V C9 C8 C7 111.617 3.00 +M6V C9 C8 H45 107.587 1.50 +M6V C33 C8 C7 110.741 3.00 +M6V C33 C8 H45 107.575 1.50 +M6V C7 C8 H45 106.875 2.02 +M6V C8 C33 H46 109.472 1.50 +M6V C8 C33 H47 109.472 1.50 +M6V C8 C33 H48 109.472 1.50 +M6V H46 C33 H47 109.348 1.81 +M6V H46 C33 H48 109.348 1.81 +M6V H47 C33 H48 109.348 1.81 +M6V C8 C7 C6 117.867 3.00 +M6V C8 C7 H49 108.306 1.50 +M6V C8 C7 H50 108.306 1.50 +M6V C6 C7 H49 108.254 1.50 +M6V C6 C7 H50 108.254 1.50 +M6V H49 C7 H50 107.693 2.03 +M6V C6 O7 H51 109.216 1.50 +M6V C6 C32 H52 109.476 1.50 +M6V C6 C32 H53 109.476 1.50 +M6V C6 C32 H54 109.476 1.50 +M6V H52 C32 H53 109.423 1.92 +M6V H52 C32 H54 109.423 1.92 +M6V H53 C32 H54 109.423 1.92 +M6V C5 O6 C22 114.638 1.50 +M6V O6 C22 C23 112.207 2.42 +M6V O6 C22 H55 109.178 1.50 +M6V O6 C22 H56 109.178 1.50 +M6V C23 C22 H55 109.724 1.50 +M6V C23 C22 H56 109.724 1.50 +M6V H55 C22 H56 108.267 1.56 +M6V C24 C23 C22 180.000 3.00 +M6V C23 C24 H57 180.000 3.00 +M6V C16 C17 C18 112.862 2.37 +M6V C16 C17 H58 108.910 1.50 +M6V C16 C17 H59 108.910 1.50 +M6V C18 C17 H58 108.991 1.50 +M6V C18 C17 H59 108.991 1.50 +M6V H58 C17 H59 107.958 2.23 +M6V C17 C18 N2 112.275 3.00 +M6V C17 C18 H60 109.172 2.35 +M6V C17 C18 H61 109.172 2.35 +M6V N2 C18 H60 109.193 1.50 +M6V N2 C18 H61 109.193 1.50 +M6V H60 C18 H61 107.932 1.94 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -483,54 +602,53 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -M6V sp2_sp3_8 C14 N1 C15 C16 120.000 10.0 6 -M6V sp2_sp2_7 O4 C14 N1 C15 0.000 5.0 2 -M6V sp2_sp2_23 N3 C19 N4 C20 0.000 5.0 2 -M6V sp2_sp2_27 N3 C19 N2 C18 0.000 5.0 2 -M6V sp2_sp3_20 C19 N2 C18 C17 120.000 10.0 6 -M6V sp3_sp3_220 N1 C15 C16 C17 180.000 10.0 3 -M6V sp3_sp3_232 C15 C16 C17 C18 180.000 10.0 3 -M6V sp2_sp2_3 O4 C14 O3 C3 180.000 5.0 2 -M6V sp3_sp3_193 C2 C3 O3 C14 180.000 10.0 3 -M6V sp3_sp3_175 C30 C2 C3 C4 180.000 10.0 3 -M6V sp3_sp3_79 C1 C2 C30 H20 180.000 10.0 3 -M6V sp2_sp3_1 O1 C1 C2 C30 0.000 10.0 6 -M6V sp2_sp2_1 O1 C1 O2 C13 180.000 5.0 2 -M6V sp3_sp3_154 C12 C13 O2 C1 180.000 10.0 3 -M6V sp3_sp3_145 C12 C13 C28 C29 180.000 10.0 3 -M6V sp3_sp3_139 O10 C12 C13 C28 60.000 10.0 3 -M6V sp3_sp3_157 C13 C28 C29 H26 180.000 10.0 3 -M6V sp3_sp3_107 C13 C12 O10 H29 60.000 10.0 3 -M6V sp3_sp3_169 O10 C12 C35 H30 60.000 10.0 3 -M6V sp3_sp3_61 O9 C11 C12 O10 180.000 10.0 3 -M6V sp2_sp2_17 N4 C19 N3 H3 180.000 5.0 2 -M6V sp3_sp3_56 C34 C10 C11 C12 180.000 10.0 3 -M6V sp3_sp3_2 C12 C11 O9 C25 -60.000 10.0 3 -M6V sp3_sp3_109 C9 C10 C34 H35 180.000 10.0 3 -M6V sp3_sp3_17 C34 C10 C9 C8 60.000 10.0 3 -M6V sp3_sp3_6 C27 C25 O9 C11 60.000 10.0 3 -M6V sp3_sp3_37 C27 C25 C26 H38 -60.000 10.0 3 -M6V sp3_sp3_28 C26 C25 C27 H41 -60.000 10.0 3 -M6V sp3_sp3_8 C27 C25 O8 C9 -60.000 10.0 3 -M6V sp3_sp3_11 C8 C9 O8 C25 180.000 10.0 3 -M6V sp3_sp3_43 C33 C8 C9 O8 180.000 10.0 3 -M6V sp3_sp3_89 H46 C33 C8 C7 -60.000 10.0 3 -M6V sp3_sp3_98 C6 C7 C8 C33 -60.000 10.0 3 -M6V sp3_sp3_184 C2 C3 C4 C5 180.000 10.0 3 -M6V sp3_sp3_208 H17 C31 C4 C3 180.000 10.0 3 -M6V sp3_sp3_196 C3 C4 C5 C6 180.000 10.0 3 -M6V sp3_sp3_217 C23 C22 O6 C5 180.000 10.0 3 -M6V sp3_sp3_229 C24 C23 C22 O6 180.000 10.0 3 -M6V other_tor_1 C22 C23 C24 H57 180.000 10.0 1 -M6V sp3_sp3_241 C16 C17 C18 N2 180.000 10.0 3 -M6V sp3_sp3_205 C6 C5 O6 C22 180.000 10.0 3 -M6V sp3_sp3_127 C4 C5 C6 O7 180.000 10.0 3 -M6V sp3_sp3_118 O7 C6 C7 C8 180.000 10.0 3 -M6V sp3_sp3_40 C32 C6 O7 H51 180.000 10.0 3 -M6V sp3_sp3_70 H52 C32 C6 O7 180.000 10.0 3 -M6V sp2_sp3_13 C20 N5 C21 H6 0.000 10.0 6 -M6V sp2_sp2_11 O5 C20 N5 C21 0.000 5.0 2 -M6V sp2_sp2_15 O5 C20 N4 C19 0.000 5.0 2 +M6V sp2_sp3_1 C14 N1 C15 C16 120.000 20.0 6 +M6V sp2_sp2_1 O4 C14 N1 C15 0.000 5.0 2 +M6V sp2_sp2_2 N3 C19 N4 C20 0.000 5.0 2 +M6V sp2_sp2_3 N3 C19 N2 C18 0.000 5.0 2 +M6V sp2_sp3_2 C19 N2 C18 C17 120.000 20.0 6 +M6V sp3_sp3_1 N1 C15 C16 C17 180.000 10.0 3 +M6V sp3_sp3_2 C15 C16 C17 C18 180.000 10.0 3 +M6V sp2_sp2_4 O4 C14 O3 C3 180.000 5.0 2 +M6V sp2_sp3_3 C2 C3 O3 C14 180.000 20.0 3 +M6V sp3_sp3_3 C30 C2 C3 C4 180.000 10.0 3 +M6V sp3_sp3_4 C1 C2 C30 H20 180.000 10.0 3 +M6V sp2_sp3_4 O1 C1 C2 C30 0.000 20.0 6 +M6V sp2_sp2_5 O1 C1 O2 C13 180.000 5.0 2 +M6V sp2_sp3_5 C12 C13 O2 C1 180.000 20.0 3 +M6V sp3_sp3_5 C12 C13 C28 C29 180.000 10.0 3 +M6V sp3_sp3_6 O10 C12 C13 C28 60.000 10.0 3 +M6V sp3_sp3_7 C13 C28 C29 H26 180.000 10.0 3 +M6V sp3_sp3_8 C13 C12 O10 H29 60.000 10.0 3 +M6V sp3_sp3_9 O10 C12 C35 H30 60.000 10.0 3 +M6V sp3_sp3_10 O9 C11 C12 O10 180.000 10.0 3 +M6V sp2_sp2_6 N4 C19 N3 H3 180.000 5.0 2 +M6V sp3_sp3_11 C34 C10 C11 C12 180.000 10.0 3 +M6V sp3_sp3_12 C12 C11 O9 C25 -60.000 10.0 3 +M6V sp3_sp3_13 C9 C10 C34 H35 180.000 10.0 3 +M6V sp3_sp3_14 C34 C10 C9 C8 60.000 10.0 3 +M6V sp3_sp3_15 C27 C25 O9 C11 60.000 10.0 3 +M6V sp3_sp3_16 C27 C25 C26 H38 -60.000 10.0 3 +M6V sp3_sp3_17 C26 C25 C27 H41 -60.000 10.0 3 +M6V sp3_sp3_18 C27 C25 O8 C9 -60.000 10.0 3 +M6V sp3_sp3_19 C8 C9 O8 C25 180.000 10.0 3 +M6V sp3_sp3_20 C33 C8 C9 O8 180.000 10.0 3 +M6V sp3_sp3_21 H46 C33 C8 C7 -60.000 10.0 3 +M6V sp3_sp3_22 C6 C7 C8 C33 -60.000 10.0 3 +M6V sp3_sp3_23 C2 C3 C4 C5 180.000 10.0 3 +M6V sp3_sp3_24 H17 C31 C4 C3 180.000 10.0 3 +M6V sp3_sp3_25 C3 C4 C5 C6 180.000 10.0 3 +M6V sp3_sp3_26 C23 C22 O6 C5 180.000 10.0 3 +M6V sp3_sp3_27 C16 C17 C18 N2 180.000 10.0 3 +M6V sp3_sp3_28 C6 C5 O6 C22 180.000 10.0 3 +M6V sp3_sp3_29 C4 C5 C6 O7 180.000 10.0 3 +M6V sp3_sp3_30 O7 C6 C7 C8 180.000 10.0 3 +M6V sp3_sp3_31 C32 C6 O7 H51 180.000 10.0 3 +M6V sp3_sp3_32 H52 C32 C6 O7 180.000 10.0 3 +M6V sp2_sp3_6 C20 N5 C21 H6 0.000 20.0 6 +M6V sp2_sp2_7 O5 C20 N5 C21 0.000 5.0 2 +M6V sp2_sp2_8 O5 C20 N4 C19 0.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -539,78 +657,95 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -M6V chir_1 C2 C1 C3 C30 negative -M6V chir_2 C4 C5 C3 C31 positive -M6V chir_3 C5 O6 C6 C4 negative -M6V chir_4 C6 O7 C5 C7 negative -M6V chir_5 C3 O3 C2 C4 positive -M6V chir_6 C13 O2 C12 C28 negative -M6V chir_7 C12 O10 C11 C13 negative -M6V chir_8 C11 O9 C12 C10 negative -M6V chir_9 C10 C11 C9 C34 positive -M6V chir_10 C25 O9 O8 C27 both -M6V chir_11 C9 O8 C10 C8 positive -M6V chir_12 C8 C9 C7 C33 negative +M6V chir_1 C2 C1 C3 C30 negative +M6V chir_2 C4 C5 C3 C31 positive +M6V chir_3 C5 O6 C6 C4 negative +M6V chir_4 C6 O7 C5 C7 negative +M6V chir_5 C3 O3 C2 C4 positive +M6V chir_6 C13 O2 C12 C28 negative +M6V chir_7 C12 O10 C11 C13 negative +M6V chir_8 C11 O9 C12 C10 negative +M6V chir_9 C10 C11 C9 C34 positive +M6V chir_10 C9 O8 C10 C8 positive +M6V chir_11 C8 C9 C7 C33 negative +M6V chir_12 C25 O9 O8 C27 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -M6V plan-1 C14 0.020 -M6V plan-1 C15 0.020 -M6V plan-1 H1 0.020 -M6V plan-1 N1 0.020 -M6V plan-2 C19 0.020 -M6V plan-2 H3 0.020 -M6V plan-2 H62 0.020 -M6V plan-2 N3 0.020 -M6V plan-3 C20 0.020 -M6V plan-3 C21 0.020 -M6V plan-3 H9 0.020 -M6V plan-3 N5 0.020 -M6V plan-4 C20 0.020 -M6V plan-4 N4 0.020 -M6V plan-4 N5 0.020 -M6V plan-4 O5 0.020 -M6V plan-5 C19 0.020 -M6V plan-5 C20 0.020 -M6V plan-5 H10 0.020 -M6V plan-5 N4 0.020 -M6V plan-6 C19 0.020 -M6V plan-6 N2 0.020 -M6V plan-6 N3 0.020 -M6V plan-6 N4 0.020 -M6V plan-7 C18 0.020 -M6V plan-7 C19 0.020 -M6V plan-7 H11 0.020 -M6V plan-7 N2 0.020 -M6V plan-8 C14 0.020 -M6V plan-8 N1 0.020 -M6V plan-8 O3 0.020 -M6V plan-8 O4 0.020 -M6V plan-9 C1 0.020 -M6V plan-9 C2 0.020 -M6V plan-9 O1 0.020 -M6V plan-9 O2 0.020 +M6V plan-1 C14 0.020 +M6V plan-1 C15 0.020 +M6V plan-1 H1 0.020 +M6V plan-1 N1 0.020 +M6V plan-2 C19 0.020 +M6V plan-2 H3 0.020 +M6V plan-2 H62 0.020 +M6V plan-2 N3 0.020 +M6V plan-3 C20 0.020 +M6V plan-3 C21 0.020 +M6V plan-3 H9 0.020 +M6V plan-3 N5 0.020 +M6V plan-4 C20 0.020 +M6V plan-4 N4 0.020 +M6V plan-4 N5 0.020 +M6V plan-4 O5 0.020 +M6V plan-5 C19 0.020 +M6V plan-5 C20 0.020 +M6V plan-5 H10 0.020 +M6V plan-5 N4 0.020 +M6V plan-6 C19 0.020 +M6V plan-6 N2 0.020 +M6V plan-6 N3 0.020 +M6V plan-6 N4 0.020 +M6V plan-7 C18 0.020 +M6V plan-7 C19 0.020 +M6V plan-7 H11 0.020 +M6V plan-7 N2 0.020 +M6V plan-8 C14 0.020 +M6V plan-8 N1 0.020 +M6V plan-8 O3 0.020 +M6V plan-8 O4 0.020 +M6V plan-9 C1 0.020 +M6V plan-9 C2 0.020 +M6V plan-9 O1 0.020 +M6V plan-9 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +M6V ring-1 C11 NO +M6V ring-1 C10 NO +M6V ring-1 O9 NO +M6V ring-1 C25 NO +M6V ring-1 O8 NO +M6V ring-1 C9 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -M6V SMILES ACDLabs 12.01 N(CCCCNC(=N)/NC(NC)=O)C(OC2C(C)C(OC(C(C)(O)C1C(C)C(OC(O1)(C)C)C(C)CC(C(C2C)OCC#C)(O)C)CC)=O)=O -M6V InChI InChI 1.03 InChI=1S/C35H61N5O10/c1-12-18-46-27-22(5)26(48-32(43)39-17-15-14-16-38-30(36)40-31(42)37-11)23(6)29(41)47-24(13-2)35(10,45)28-21(4)25(49-33(7,8)50-28)20(3)19-34(27,9)44/h1,20-28,44-45H,13-19H2,2-11H3,(H,39,43)(H4,36,37,38,40,42)/t20-,21+,22+,23-,24-,25+,26+,27-,28-,34-,35-/m1/s1 -M6V InChIKey InChI 1.03 IRLKKNSSXICGJE-BWSSOXMQSA-N -M6V SMILES_CANONICAL CACTVS 3.385 CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCCNC(=N)NC(=O)NC)[C@H](C)[C@@H](OCC#C)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@]1(C)O -M6V SMILES CACTVS 3.385 CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCCNC(=N)NC(=O)NC)[CH](C)[CH](OCC#C)[C](C)(O)C[CH](C)[CH]2OC(C)(C)O[CH]([CH]2C)[C]1(C)O -M6V SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[H]/N=C(/NCCCCNC(=O)O[C@H]1[C@@H]([C@H]([C@](C[C@H]([C@H]2[C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]1C)CC)(C)O)OC(O2)(C)C)C)C)(C)O)OCC#C)C)\NC(=O)NC" -M6V SMILES "OpenEye OEToolkits" 1.9.2 CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC(=O)NCCCCNC(=N)NC(=O)NC)C)OCC#C)(C)O)C)OC(O2)(C)C)C)(C)O +M6V SMILES ACDLabs 12.01 "N(CCCCNC(=N)/NC(NC)=O)C(OC2C(C)C(OC(C(C)(O)C1C(C)C(OC(O1)(C)C)C(C)CC(C(C2C)OCC#C)(O)C)CC)=O)=O" +M6V InChI InChI 1.03 +;InChI=1S/C35H61N5O10/c1-12-18-46-27-22(5)26(48-32(43)39-17-15-14-16-38-30(36)40-31(42)37-11)23(6)29(41)47-24(13-2)35(10,45)28-21(4)25(49-33(7,8)50-28)20(3)19-34(27,9)44/h1,20-28,44-45H,13-19H2,2-11H3,(H,39,43)(H4,36,37,38,40,42)/t20-,21+,22+,23-,24-,25+,26+,27-,28-,34-,35-/m1/s1 +; +M6V InChIKey InChI 1.03 IRLKKNSSXICGJE-BWSSOXMQSA-N +M6V SMILES_CANONICAL CACTVS 3.385 "CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCCNC(=N)NC(=O)NC)[C@H](C)[C@@H](OCC#C)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@]1(C)O" +M6V SMILES CACTVS 3.385 "CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCCNC(=N)NC(=O)NC)[CH](C)[CH](OCC#C)[C](C)(O)C[CH](C)[CH]2OC(C)(C)O[CH]([CH]2C)[C]1(C)O" +M6V SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[H]/N=C(/NCCCCNC(=O)O[C@H]1[C@@H]([C@H]([C@](C[C@H]([C@H]2[C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]1C)CC)(C)O)OC(O2)(C)C)C)C)(C)O)OCC#C)C)\NC(=O)NC" +M6V SMILES "OpenEye OEToolkits" 1.9.2 "CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC(=O)NCCCCNC(=N)NC(=O)NC)C)OCC#C)(C)O)C)OC(O2)(C)C)C)(C)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -M6V acedrg 243 "dictionary generator" -M6V acedrg_database 11 "data source" -M6V rdkit 2017.03.2 "Chemoinformatics tool" -M6V refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +M6V acedrg 326 "dictionary generator" +M6V acedrg_database 12 "data source" +M6V rdkit 2023.03.3 "Chemoinformatics tool" +M6V servalcat 0.4.120 'optimization tool' diff --git a/m/M7D.cif b/m/M7D.cif index 3ab5707dc..7a212c581 100644 --- a/m/M7D.cif +++ b/m/M7D.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,124 +7,177 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -M7D M7D N-{3-[(3R)-1-amino-3-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide NON-POLYMER 46 29 . -# +M7D M7D "N-{3-[(3R)-1-amino-3-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide" NON-POLYMER 46 29 . + data_comp_M7D -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -M7D C2 C CSP 0 -30.325 -46.788 15.851 -M7D C3 C CR6 0 -31.542 -46.247 16.398 -M7D C4 C CR16 0 -32.122 -45.054 15.938 -M7D C5 C CR16 0 -33.296 -44.595 16.516 -M7D C6 C CR6 0 -33.868 -45.338 17.539 -M7D C8 C CR16 0 -32.194 -46.922 17.435 -M7D C12 C CR6 0 -37.524 -45.582 18.371 -M7D C15 C CR6 0 -40.224 -45.190 18.673 -M7D C17 C CR16 0 -39.633 -44.862 17.473 -M7D C18 C CR16 0 -38.270 -45.063 17.321 -M7D C19 C CT 0 -40.195 -46.074 21.092 -M7D C24 C CR56 0 -38.725 -44.815 23.221 -M7D C27 C CR15 0 -39.750 -42.836 23.025 -M7D C13 C CR16 0 -38.131 -45.908 19.580 -M7D C14 C CR6 0 -39.505 -45.710 19.756 -M7D C20 C CH3 0 -41.311 -47.091 20.854 -M7D C22 C CR6 0 -38.532 -46.189 22.969 -M7D C25 C CR15 0 -38.004 -43.863 23.954 -M7D C26 C CR15 0 -38.657 -42.652 23.825 -M7D C29 C CH2 0 -40.802 -44.832 21.780 -M7D C9 C C 0 -35.142 -44.865 18.186 -M7D F16 F F 0 -41.557 -44.971 18.767 -M7D N1 N NSP 0 -29.341 -47.220 15.444 -M7D N11 N NH1 0 -36.131 -45.791 18.217 -M7D N21 N NRD6 0 -39.258 -46.776 22.009 -M7D N23 N NH2 0 -37.645 -46.934 23.618 -M7D N28 N NT 0 -39.801 -44.161 22.624 -M7D N7 N NRD6 0 -33.334 -46.481 18.000 -M7D O10 O O 0 -35.230 -43.725 18.636 -M7D H1 H H 0 -31.714 -44.568 15.240 -M7D H2 H H 0 -33.695 -43.799 16.218 -M7D H3 H H 0 -31.817 -47.726 17.757 -M7D H4 H H 0 -40.148 -44.510 16.769 -M7D H5 H H 0 -37.851 -44.846 16.509 -M7D H6 H H 0 -40.376 -42.169 22.770 -M7D H7 H H 0 -37.613 -46.258 20.272 -M7D H8 H H 0 -41.498 -47.568 21.676 -M7D H9 H H 0 -41.035 -47.722 20.174 -M7D H10 H H 0 -42.113 -46.635 20.564 -M7D H11 H H 0 -37.218 -44.021 24.453 -M7D H12 H H 0 -38.396 -41.837 24.219 -M7D H13 H H 0 -41.129 -44.199 21.110 -M7D H14 H H 0 -41.558 -45.108 22.343 -M7D H15 H H 0 -35.875 -46.628 18.141 -M7D H16 H H 0 -37.878 -47.711 23.937 -M7D H17 H H 0 -36.829 -46.646 23.725 +M7D C2 C1 C CSP 0 -30.191 -47.085 16.800 +M7D C3 C2 C CR6 0 -31.479 -46.450 16.877 +M7D C4 C3 C CR16 0 -31.748 -45.270 16.199 +M7D C5 C4 C CR16 0 -32.997 -44.704 16.304 +M7D C6 C5 C CR6 0 -33.949 -45.328 17.099 +M7D C8 C6 C CR16 0 -32.499 -47.017 17.647 +M7D C12 C7 C CR6 0 -37.576 -45.305 18.250 +M7D C15 C8 C CR6 0 -40.281 -45.141 18.702 +M7D C17 C9 C CR16 0 -39.782 -44.740 17.486 +M7D C18 C10 C CR16 0 -38.424 -44.805 17.268 +M7D C19 C11 C CT 0 -40.021 -46.083 21.117 +M7D C24 C12 C CR56 0 -38.627 -44.708 23.243 +M7D C27 C13 C CR15 0 -39.872 -42.858 23.075 +M7D C13 C14 C CR16 0 -38.105 -45.691 19.483 +M7D C14 C15 C CR6 0 -39.479 -45.628 19.740 +M7D C20 C16 C CH3 0 -40.946 -47.287 20.951 +M7D C22 C17 C CR6 0 -38.305 -46.058 22.977 +M7D C25 C18 C CR15 0 -37.984 -43.674 23.946 +M7D C26 C19 C CR15 0 -38.773 -42.546 23.835 +M7D C29 C20 C CH2 0 -40.725 -44.939 21.901 +M7D C9 C21 C C 0 -35.333 -44.734 17.228 +M7D F16 F1 F F 0 -41.624 -45.040 18.858 +M7D N1 N1 N NSP 0 -29.167 -47.589 16.738 +M7D N11 N2 N NH1 0 -36.161 -45.388 18.088 +M7D N21 N3 N N20 0 -38.983 -46.701 22.012 +M7D N23 N4 N NH2 0 -37.344 -46.720 23.604 +M7D N28 N5 N NH0 0 -39.781 -44.168 22.691 +M7D N7 N6 N N20 0 -33.709 -46.474 17.756 +M7D O10 O1 O O 0 -35.648 -43.748 16.571 +M7D H1 H1 H H 0 -31.085 -44.858 15.669 +M7D H2 H2 H H 0 -33.192 -43.910 15.857 +M7D H3 H3 H H 0 -32.326 -47.820 18.113 +M7D H4 H4 H H 0 -40.359 -44.420 16.820 +M7D H5 H5 H H 0 -38.079 -44.546 16.434 +M7D H6 H6 H H 0 -40.572 -42.264 22.846 +M7D H7 H7 H H 0 -37.524 -46.009 20.144 +M7D H8 H8 H H 0 -41.232 -47.607 21.823 +M7D H9 H9 H H 0 -40.474 -47.996 20.487 +M7D H10 H10 H H 0 -41.726 -47.033 20.435 +M7D H11 H11 H H 0 -37.169 -43.740 24.414 +M7D H12 H12 H H 0 -38.592 -41.707 24.215 +M7D H13 H13 H H 0 -41.405 -45.314 22.502 +M7D H14 H14 H H 0 -41.180 -44.340 21.276 +M7D H15 H15 H H 0 -35.753 -45.955 18.618 +M7D H16 H16 H H 0 -37.157 -47.556 23.388 +M7D H17 H17 H H 0 -36.880 -46.334 24.248 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +M7D C2 C(C[6a]C[6a]2)(N) +M7D C3 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN){1|C<3>,1|H<1>} +M7D C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +M7D C5 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<2>,1|C<3>} +M7D C6 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNO){1|C<3>,2|H<1>} +M7D C8 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +M7D C12 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|C<4>,1|H<1>} +M7D C15 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(F){1|C<3>,1|N<2>,2|C<4>,2|H<1>} +M7D C17 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +M7D C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +M7D C19 C[6](C[6]N[5a,6]HH)(C[6a]C[6a]2)(N[6]C[6])(CH3){1|F<1>,1|H<1>,1|N<3>,4|C<3>} +M7D C24 C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]N){1|C<4>,4|H<1>} +M7D C27 C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,3|H<1>} +M7D C13 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>,1|N<2>,2|C<4>} +M7D C14 C[6a](C[6]C[6]N[6]C)(C[6a]C[6a]F)(C[6a]C[6a]H){2|C<3>,2|N<3>,3|H<1>} +M7D C20 C(C[6]C[6a]C[6]N[6])(H)3 +M7D C22 C[6](C[5a,6]N[5a,6]C[5a])(N[6]C[6])(NHH){1|H<1>,2|C<4>,3|C<3>} +M7D C25 C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|N<2>,1|N<3>} +M7D C26 C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>} +M7D C29 C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]N[6]C)(H)2{1|H<1>,5|C<3>} +M7D C9 C(C[6a]C[6a]N[6a])(NC[6a]H)(O) +M7D F16 F(C[6a]C[6a]2) +M7D N1 N(CC[6a]) +M7D N11 N(C[6a]C[6a]2)(CC[6a]O)(H) +M7D N21 N[6](C[6]C[6a]C[6]C)(C[6]C[5a,6]N){1|N<3>,2|H<1>,3|C<3>} +M7D N23 N(C[6]C[5a,6]N[6])(H)2 +M7D N28 N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,1|N<3>,2|H<1>} +M7D N7 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +M7D O10 O(CC[6a]N) +M7D H1 H(C[6a]C[6a]2) +M7D H2 H(C[6a]C[6a]2) +M7D H3 H(C[6a]C[6a]N[6a]) +M7D H4 H(C[6a]C[6a]2) +M7D H5 H(C[6a]C[6a]2) +M7D H6 H(C[5a]N[5a,6]C[5a]) +M7D H7 H(C[6a]C[6a]2) +M7D H8 H(CC[6]HH) +M7D H9 H(CC[6]HH) +M7D H10 H(CC[6]HH) +M7D H11 H(C[5a]C[5a,6]C[5a]) +M7D H12 H(C[5a]C[5a]2) +M7D H13 H(C[6]N[5a,6]C[6]H) +M7D H14 H(C[6]N[5a,6]C[6]H) +M7D H15 H(NC[6a]C) +M7D H16 H(NC[6]H) +M7D H17 H(NC[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -M7D C9 O10 DOUBLE n 1.228 0.0106 1.228 0.0106 -M7D C4 C5 SINGLE y 1.383 0.0120 1.383 0.0120 -M7D C5 C6 DOUBLE y 1.385 0.0100 1.385 0.0100 -M7D C3 C4 DOUBLE y 1.399 0.0124 1.399 0.0124 -M7D C6 C9 SINGLE n 1.503 0.0100 1.503 0.0100 -M7D C9 N11 SINGLE n 1.352 0.0123 1.352 0.0123 -M7D C6 N7 SINGLE y 1.338 0.0100 1.338 0.0100 -M7D C2 C3 SINGLE n 1.440 0.0102 1.440 0.0102 -M7D C3 C8 SINGLE y 1.395 0.0100 1.395 0.0100 -M7D C2 N1 TRIPLE n 1.149 0.0200 1.149 0.0200 -M7D C17 C18 SINGLE y 1.385 0.0100 1.385 0.0100 -M7D C12 C18 DOUBLE y 1.388 0.0100 1.388 0.0100 -M7D C15 C17 DOUBLE y 1.374 0.0100 1.374 0.0100 -M7D C8 N7 DOUBLE y 1.338 0.0130 1.338 0.0130 -M7D C12 N11 SINGLE n 1.417 0.0100 1.417 0.0100 -M7D C12 C13 SINGLE y 1.388 0.0100 1.388 0.0100 -M7D C15 F16 SINGLE n 1.351 0.0200 1.351 0.0200 -M7D C15 C14 SINGLE y 1.388 0.0100 1.388 0.0100 -M7D C13 C14 DOUBLE y 1.388 0.0100 1.388 0.0100 -M7D C19 C14 SINGLE n 1.533 0.0100 1.533 0.0100 -M7D C19 C20 SINGLE n 1.523 0.0105 1.523 0.0105 -M7D C19 N21 SINGLE n 1.466 0.0158 1.466 0.0158 -M7D C19 C29 SINGLE n 1.523 0.0155 1.523 0.0155 -M7D C22 N21 DOUBLE n 1.319 0.0200 1.319 0.0200 -M7D C29 N28 SINGLE n 1.469 0.0100 1.469 0.0100 -M7D C27 N28 SINGLE y 1.390 0.0188 1.390 0.0188 -M7D C24 N28 SINGLE y 1.404 0.0200 1.404 0.0200 -M7D C24 C22 SINGLE n 1.409 0.0200 1.409 0.0200 -M7D C22 N23 SINGLE n 1.328 0.0120 1.328 0.0120 -M7D C27 C26 DOUBLE y 1.364 0.0187 1.364 0.0187 -M7D C24 C25 DOUBLE y 1.401 0.0102 1.401 0.0102 -M7D C25 C26 SINGLE y 1.379 0.0107 1.379 0.0107 -M7D C4 H1 SINGLE n 1.082 0.0130 0.943 0.0178 -M7D C5 H2 SINGLE n 1.082 0.0130 0.939 0.0148 -M7D C8 H3 SINGLE n 1.082 0.0130 0.945 0.0109 -M7D C17 H4 SINGLE n 1.082 0.0130 0.941 0.0167 -M7D C18 H5 SINGLE n 1.082 0.0130 0.939 0.0128 -M7D C27 H6 SINGLE n 1.082 0.0130 0.950 0.0100 -M7D C13 H7 SINGLE n 1.082 0.0130 0.934 0.0100 -M7D C20 H8 SINGLE n 1.089 0.0100 0.968 0.0100 -M7D C20 H9 SINGLE n 1.089 0.0100 0.968 0.0100 -M7D C20 H10 SINGLE n 1.089 0.0100 0.968 0.0100 -M7D C25 H11 SINGLE n 1.082 0.0130 0.944 0.0107 -M7D C26 H12 SINGLE n 1.082 0.0130 0.942 0.0104 -M7D C29 H13 SINGLE n 1.089 0.0100 0.982 0.0165 -M7D C29 H14 SINGLE n 1.089 0.0100 0.982 0.0165 -M7D N11 H15 SINGLE n 1.016 0.0100 0.876 0.0200 -M7D N23 H16 SINGLE n 1.016 0.0100 0.872 0.0200 -M7D N23 H17 SINGLE n 1.016 0.0100 0.872 0.0200 +M7D C9 O10 DOUBLE n 1.224 0.0100 1.224 0.0100 +M7D C4 C5 SINGLE y 1.377 0.0100 1.377 0.0100 +M7D C5 C6 DOUBLE y 1.385 0.0100 1.385 0.0100 +M7D C3 C4 DOUBLE y 1.390 0.0100 1.390 0.0100 +M7D C6 C9 SINGLE n 1.503 0.0100 1.503 0.0100 +M7D C9 N11 SINGLE n 1.350 0.0115 1.350 0.0115 +M7D C6 N7 SINGLE y 1.338 0.0100 1.338 0.0100 +M7D C2 C3 SINGLE n 1.438 0.0100 1.438 0.0100 +M7D C3 C8 SINGLE y 1.399 0.0107 1.399 0.0107 +M7D C2 N1 TRIPLE n 1.143 0.0104 1.143 0.0104 +M7D C17 C18 SINGLE y 1.381 0.0107 1.381 0.0107 +M7D C12 C18 DOUBLE y 1.389 0.0105 1.389 0.0105 +M7D C15 C17 DOUBLE y 1.377 0.0100 1.377 0.0100 +M7D C8 N7 DOUBLE y 1.330 0.0100 1.330 0.0100 +M7D C12 N11 SINGLE n 1.417 0.0100 1.417 0.0100 +M7D C12 C13 SINGLE y 1.391 0.0100 1.391 0.0100 +M7D C15 F16 SINGLE n 1.353 0.0200 1.353 0.0200 +M7D C15 C14 SINGLE y 1.389 0.0100 1.389 0.0100 +M7D C13 C14 DOUBLE y 1.391 0.0100 1.391 0.0100 +M7D C19 C14 SINGLE n 1.532 0.0100 1.532 0.0100 +M7D C19 C20 SINGLE n 1.520 0.0100 1.520 0.0100 +M7D C19 N21 SINGLE n 1.483 0.0162 1.483 0.0162 +M7D C19 C29 SINGLE n 1.544 0.0100 1.544 0.0100 +M7D C22 N21 DOUBLE n 1.324 0.0200 1.324 0.0200 +M7D C29 N28 SINGLE n 1.447 0.0200 1.447 0.0200 +M7D C27 N28 SINGLE y 1.368 0.0100 1.368 0.0100 +M7D C24 N28 SINGLE y 1.394 0.0114 1.394 0.0114 +M7D C24 C22 SINGLE n 1.410 0.0200 1.410 0.0200 +M7D C22 N23 SINGLE n 1.323 0.0110 1.323 0.0110 +M7D C27 C26 DOUBLE y 1.368 0.0149 1.368 0.0149 +M7D C24 C25 DOUBLE y 1.407 0.0109 1.407 0.0109 +M7D C25 C26 SINGLE y 1.379 0.0115 1.379 0.0115 +M7D C4 H1 SINGLE n 1.085 0.0150 0.943 0.0163 +M7D C5 H2 SINGLE n 1.085 0.0150 0.933 0.0200 +M7D C8 H3 SINGLE n 1.085 0.0150 0.944 0.0108 +M7D C17 H4 SINGLE n 1.085 0.0150 0.938 0.0142 +M7D C18 H5 SINGLE n 1.085 0.0150 0.940 0.0138 +M7D C27 H6 SINGLE n 1.085 0.0150 0.946 0.0100 +M7D C13 H7 SINGLE n 1.085 0.0150 0.936 0.0100 +M7D C20 H8 SINGLE n 1.092 0.0100 0.970 0.0148 +M7D C20 H9 SINGLE n 1.092 0.0100 0.970 0.0148 +M7D C20 H10 SINGLE n 1.092 0.0100 0.970 0.0148 +M7D C25 H11 SINGLE n 1.085 0.0150 0.942 0.0113 +M7D C26 H12 SINGLE n 1.085 0.0150 0.939 0.0102 +M7D C29 H13 SINGLE n 1.092 0.0100 0.981 0.0170 +M7D C29 H14 SINGLE n 1.092 0.0100 0.981 0.0170 +M7D N11 H15 SINGLE n 1.013 0.0120 0.873 0.0200 +M7D N23 H16 SINGLE n 1.013 0.0120 0.882 0.0200 +M7D N23 H17 SINGLE n 1.013 0.0120 0.882 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -133,87 +185,88 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -M7D C3 C2 N1 177.968 1.50 -M7D C4 C3 C2 122.884 1.50 -M7D C4 C3 C8 117.629 1.50 -M7D C2 C3 C8 119.486 3.00 -M7D C5 C4 C3 119.753 1.50 -M7D C5 C4 H1 120.178 1.50 -M7D C3 C4 H1 120.069 1.50 -M7D C4 C5 C6 118.884 1.50 -M7D C4 C5 H2 120.395 1.50 -M7D C6 C5 H2 120.720 1.50 -M7D C5 C6 C9 119.732 1.50 -M7D C5 C6 N7 123.193 1.50 -M7D C9 C6 N7 117.075 1.50 -M7D C3 C8 N7 123.009 1.50 -M7D C3 C8 H3 118.570 1.50 -M7D N7 C8 H3 118.421 1.50 -M7D C18 C12 N11 119.774 2.93 -M7D C18 C12 C13 120.147 2.01 -M7D N11 C12 C13 120.080 3.00 -M7D C17 C15 F16 117.947 1.50 -M7D C17 C15 C14 122.768 1.50 -M7D F16 C15 C14 119.285 1.50 -M7D C18 C17 C15 118.676 1.50 -M7D C18 C17 H4 120.804 1.50 -M7D C15 C17 H4 120.520 1.50 -M7D C17 C18 C12 120.192 1.50 -M7D C17 C18 H5 119.874 1.50 -M7D C12 C18 H5 119.935 1.50 -M7D C14 C19 C20 111.270 1.62 -M7D C14 C19 N21 110.460 2.74 -M7D C14 C19 C29 112.164 2.36 -M7D C20 C19 N21 109.088 1.95 -M7D C20 C19 C29 111.163 2.25 -M7D N21 C19 C29 112.961 3.00 -M7D N28 C24 C22 120.241 1.50 -M7D N28 C24 C25 107.653 1.50 -M7D C22 C24 C25 132.106 2.44 -M7D N28 C27 C26 109.213 1.70 -M7D N28 C27 H6 124.704 1.50 -M7D C26 C27 H6 126.083 1.50 -M7D C12 C13 C14 119.303 1.50 -M7D C12 C13 H7 120.634 1.50 -M7D C14 C13 H7 120.063 1.50 -M7D C15 C14 C13 118.915 1.66 -M7D C15 C14 C19 120.542 1.50 -M7D C13 C14 C19 120.542 1.50 -M7D C19 C20 H8 109.467 1.50 -M7D C19 C20 H9 109.467 1.50 -M7D C19 C20 H10 109.467 1.50 -M7D H8 C20 H9 109.460 1.50 -M7D H8 C20 H10 109.460 1.50 -M7D H9 C20 H10 109.460 1.50 -M7D N21 C22 C24 118.331 3.00 -M7D N21 C22 N23 118.106 1.93 -M7D C24 C22 N23 123.563 1.50 -M7D C24 C25 C26 107.248 1.50 -M7D C24 C25 H11 126.408 1.50 -M7D C26 C25 H11 126.343 1.50 -M7D C27 C26 C25 107.804 1.50 -M7D C27 C26 H12 125.878 1.50 -M7D C25 C26 H12 126.318 1.50 -M7D C19 C29 N28 106.882 2.39 -M7D C19 C29 H13 109.200 1.50 -M7D C19 C29 H14 109.200 1.50 -M7D N28 C29 H13 109.227 1.50 -M7D N28 C29 H14 109.227 1.50 -M7D H13 C29 H14 108.604 1.50 -M7D O10 C9 C6 121.024 1.50 -M7D O10 C9 N11 125.177 1.50 -M7D C6 C9 N11 113.799 1.50 -M7D C9 N11 C12 128.122 1.50 -M7D C9 N11 H15 115.558 1.81 -M7D C12 N11 H15 116.320 1.66 -M7D C19 N21 C22 118.328 2.71 -M7D C22 N23 H16 120.023 1.50 -M7D C22 N23 H17 120.023 1.50 -M7D H16 N23 H17 119.954 1.61 -M7D C29 N28 C27 124.744 3.00 -M7D C29 N28 C24 123.427 1.66 -M7D C27 N28 C24 107.156 1.50 -M7D C6 N7 C8 117.532 1.50 +M7D C3 C2 N1 180.000 3.00 +M7D C4 C3 C2 121.287 1.50 +M7D C4 C3 C8 118.749 1.50 +M7D C2 C3 C8 119.964 1.50 +M7D C5 C4 C3 119.826 1.50 +M7D C5 C4 H1 119.812 1.50 +M7D C3 C4 H1 120.362 1.50 +M7D C4 C5 C6 118.775 1.50 +M7D C4 C5 H2 120.510 1.50 +M7D C6 C5 H2 120.715 1.50 +M7D C5 C6 C9 119.691 1.50 +M7D C5 C6 N7 123.154 1.50 +M7D C9 C6 N7 117.154 1.50 +M7D C3 C8 N7 122.636 1.50 +M7D C3 C8 H3 119.020 1.50 +M7D N7 C8 H3 118.344 1.50 +M7D C18 C12 N11 119.864 3.00 +M7D C18 C12 C13 119.954 3.00 +M7D N11 C12 C13 120.182 3.00 +M7D C17 C15 F16 117.967 1.50 +M7D C17 C15 C14 122.951 1.50 +M7D F16 C15 C14 119.082 1.50 +M7D C18 C17 C15 118.684 1.50 +M7D C18 C17 H4 120.895 1.50 +M7D C15 C17 H4 120.422 1.50 +M7D C17 C18 C12 120.204 1.50 +M7D C17 C18 H5 119.905 1.50 +M7D C12 C18 H5 119.887 1.50 +M7D C14 C19 C20 109.610 2.89 +M7D C14 C19 N21 110.843 3.00 +M7D C14 C19 C29 111.905 3.00 +M7D C20 C19 N21 108.799 3.00 +M7D C20 C19 C29 110.063 1.50 +M7D N21 C19 C29 111.943 3.00 +M7D N28 C24 C22 120.504 1.50 +M7D N28 C24 C25 107.806 1.50 +M7D C22 C24 C25 131.690 3.00 +M7D N28 C27 C26 108.302 1.50 +M7D N28 C27 H6 125.818 1.50 +M7D C26 C27 H6 125.880 1.50 +M7D C12 C13 C14 119.270 1.50 +M7D C12 C13 H7 120.428 1.50 +M7D C14 C13 H7 120.302 1.50 +M7D C15 C14 C13 118.942 2.58 +M7D C15 C14 C19 120.529 3.00 +M7D C13 C14 C19 120.529 3.00 +M7D C19 C20 H8 109.454 1.50 +M7D C19 C20 H9 109.454 1.50 +M7D C19 C20 H10 109.454 1.50 +M7D H8 C20 H9 109.419 1.50 +M7D H8 C20 H10 109.419 1.50 +M7D H9 C20 H10 109.419 1.50 +M7D N21 C22 C24 118.310 3.00 +M7D N21 C22 N23 118.094 3.00 +M7D C24 C22 N23 123.596 1.50 +M7D C24 C25 C26 107.363 1.50 +M7D C24 C25 H11 126.346 1.50 +M7D C26 C25 H11 126.292 1.50 +M7D C27 C26 C25 107.839 1.50 +M7D C27 C26 H12 125.857 1.50 +M7D C25 C26 H12 126.304 1.50 +M7D C19 C29 N28 109.097 2.60 +M7D C19 C29 H13 109.832 1.50 +M7D C19 C29 H14 109.832 1.50 +M7D N28 C29 H13 109.760 1.50 +M7D N28 C29 H14 109.760 1.50 +M7D H13 C29 H14 108.317 1.50 +M7D O10 C9 C6 120.979 1.50 +M7D O10 C9 N11 125.063 1.50 +M7D C6 C9 N11 113.958 1.50 +M7D C9 N11 C12 127.949 1.50 +M7D C9 N11 H15 115.675 3.00 +M7D C12 N11 H15 116.376 3.00 +M7D C19 N21 C22 118.677 3.00 +M7D C22 N23 H16 120.165 3.00 +M7D C22 N23 H17 120.165 3.00 +M7D H16 N23 H17 119.670 3.00 +M7D C29 N28 C27 127.344 1.90 +M7D C29 N28 C24 123.966 1.52 +M7D C27 N28 C24 108.690 1.50 +M7D C6 N7 C8 116.859 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -224,35 +277,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -M7D other_tor_1 N1 C2 C3 C4 90.000 10.0 1 -M7D sp2_sp3_10 C15 C14 C19 C20 150.000 10.0 6 -M7D sp3_sp3_1 C14 C19 C20 H8 180.000 10.0 3 -M7D sp3_sp3_16 C20 C19 C29 N28 -60.000 10.0 3 -M7D sp2_sp3_3 C22 N21 C19 C20 -120.000 10.0 6 -M7D sp2_sp2_5 N23 C22 C24 N28 180.000 5.0 2 -M7D const_61 N28 C24 C25 C26 0.000 10.0 2 -M7D const_21 C22 C24 N28 C29 0.000 10.0 2 -M7D const_29 C25 C26 C27 N28 0.000 10.0 2 -M7D const_26 C26 C27 N28 C29 180.000 10.0 2 -M7D const_17 C12 C13 C14 C15 0.000 10.0 2 -M7D sp2_sp2_2 N23 C22 N21 C19 180.000 5.0 2 -M7D sp2_sp2_21 N21 C22 N23 H16 0.000 5.0 2 -M7D const_33 C24 C25 C26 C27 0.000 10.0 2 -M7D sp2_sp3_7 C27 N28 C29 C19 180.000 10.0 6 -M7D const_39 C2 C3 C4 C5 180.000 10.0 2 -M7D const_55 C2 C3 C8 N7 180.000 10.0 2 -M7D sp2_sp2_13 O10 C9 N11 C12 0.000 5.0 2 -M7D const_41 C3 C4 C5 C6 0.000 10.0 2 -M7D const_46 C4 C5 C6 C9 180.000 10.0 2 -M7D sp2_sp2_8 C5 C6 C9 O10 0.000 5.0 2 -M7D const_50 C9 C6 N7 C8 180.000 10.0 2 -M7D const_51 C3 C8 N7 C6 0.000 10.0 2 -M7D const_59 N11 C12 C13 C14 180.000 10.0 2 -M7D sp2_sp2_15 C18 C12 N11 C9 180.000 5.0 2 -M7D const_sp2_sp2_3 N11 C12 C18 C17 180.000 5.0 2 -M7D const_14 C13 C14 C15 F16 180.000 10.0 2 -M7D const_11 F16 C15 C17 C18 180.000 10.0 2 -M7D const_sp2_sp2_5 C15 C17 C18 C12 0.000 5.0 2 +M7D sp2_sp3_1 C15 C14 C19 C20 150.000 20.0 6 +M7D sp3_sp3_1 C14 C19 C20 H8 180.000 10.0 3 +M7D sp3_sp3_2 C20 C19 C29 N28 -60.000 10.0 3 +M7D sp2_sp3_2 C22 N21 C19 C20 -120.000 20.0 6 +M7D sp2_sp2_1 N23 C22 C24 N28 180.000 5.0 1 +M7D const_0 N28 C24 C25 C26 0.000 0.0 1 +M7D const_1 C22 C24 N28 C29 0.000 0.0 1 +M7D const_2 C25 C26 C27 N28 0.000 0.0 1 +M7D const_3 C26 C27 N28 C29 180.000 0.0 1 +M7D const_4 C12 C13 C14 C15 0.000 0.0 1 +M7D sp2_sp2_2 N23 C22 N21 C19 180.000 5.0 1 +M7D sp2_sp2_3 N21 C22 N23 H16 0.000 5.0 2 +M7D const_5 C24 C25 C26 C27 0.000 0.0 1 +M7D sp2_sp3_3 C27 N28 C29 C19 180.000 20.0 6 +M7D const_6 C2 C3 C4 C5 180.000 0.0 1 +M7D const_7 C2 C3 C8 N7 180.000 0.0 1 +M7D sp2_sp2_4 O10 C9 N11 C12 0.000 5.0 2 +M7D const_8 C3 C4 C5 C6 0.000 0.0 1 +M7D const_9 C4 C5 C6 C9 180.000 0.0 1 +M7D sp2_sp2_5 C5 C6 C9 O10 0.000 5.0 2 +M7D const_10 C9 C6 N7 C8 180.000 0.0 1 +M7D const_11 C3 C8 N7 C6 0.000 0.0 1 +M7D const_12 N11 C12 C13 C14 180.000 0.0 1 +M7D sp2_sp2_6 C18 C12 N11 C9 180.000 5.0 2 +M7D const_13 N11 C12 C18 C17 180.000 0.0 1 +M7D const_14 C13 C14 C15 F16 180.000 0.0 1 +M7D const_15 F16 C15 C17 C18 180.000 0.0 1 +M7D const_16 C15 C17 C18 C12 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -261,80 +314,112 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -M7D chir_1 C19 N21 C29 C14 negative +M7D chir_1 C19 N21 C29 C14 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -M7D plan-1 C22 0.020 -M7D plan-1 C24 0.020 -M7D plan-1 C25 0.020 -M7D plan-1 C26 0.020 -M7D plan-1 C27 0.020 -M7D plan-1 C29 0.020 -M7D plan-1 H11 0.020 -M7D plan-1 H12 0.020 -M7D plan-1 H6 0.020 -M7D plan-1 N28 0.020 -M7D plan-2 C12 0.020 -M7D plan-2 C13 0.020 -M7D plan-2 C14 0.020 -M7D plan-2 C15 0.020 -M7D plan-2 C17 0.020 -M7D plan-2 C18 0.020 -M7D plan-2 C19 0.020 -M7D plan-2 F16 0.020 -M7D plan-2 H4 0.020 -M7D plan-2 H5 0.020 -M7D plan-2 H7 0.020 -M7D plan-2 N11 0.020 -M7D plan-3 C2 0.020 -M7D plan-3 C3 0.020 -M7D plan-3 C4 0.020 -M7D plan-3 C5 0.020 -M7D plan-3 C6 0.020 -M7D plan-3 C8 0.020 -M7D plan-3 C9 0.020 -M7D plan-3 H1 0.020 -M7D plan-3 H2 0.020 -M7D plan-3 H3 0.020 -M7D plan-3 N7 0.020 -M7D plan-4 C22 0.020 -M7D plan-4 C24 0.020 -M7D plan-4 N21 0.020 -M7D plan-4 N23 0.020 -M7D plan-5 C6 0.020 -M7D plan-5 C9 0.020 -M7D plan-5 N11 0.020 -M7D plan-5 O10 0.020 -M7D plan-6 C12 0.020 -M7D plan-6 C9 0.020 -M7D plan-6 H15 0.020 -M7D plan-6 N11 0.020 -M7D plan-7 C22 0.020 -M7D plan-7 H16 0.020 -M7D plan-7 H17 0.020 -M7D plan-7 N23 0.020 +M7D plan-1 C22 0.020 +M7D plan-1 C24 0.020 +M7D plan-1 C25 0.020 +M7D plan-1 C26 0.020 +M7D plan-1 C27 0.020 +M7D plan-1 C29 0.020 +M7D plan-1 H11 0.020 +M7D plan-1 H12 0.020 +M7D plan-1 H6 0.020 +M7D plan-1 N28 0.020 +M7D plan-2 C12 0.020 +M7D plan-2 C13 0.020 +M7D plan-2 C14 0.020 +M7D plan-2 C15 0.020 +M7D plan-2 C17 0.020 +M7D plan-2 C18 0.020 +M7D plan-2 C19 0.020 +M7D plan-2 F16 0.020 +M7D plan-2 H4 0.020 +M7D plan-2 H5 0.020 +M7D plan-2 H7 0.020 +M7D plan-2 N11 0.020 +M7D plan-3 C2 0.020 +M7D plan-3 C3 0.020 +M7D plan-3 C4 0.020 +M7D plan-3 C5 0.020 +M7D plan-3 C6 0.020 +M7D plan-3 C8 0.020 +M7D plan-3 C9 0.020 +M7D plan-3 H1 0.020 +M7D plan-3 H2 0.020 +M7D plan-3 H3 0.020 +M7D plan-3 N7 0.020 +M7D plan-4 C22 0.020 +M7D plan-4 C24 0.020 +M7D plan-4 N21 0.020 +M7D plan-4 N23 0.020 +M7D plan-5 C6 0.020 +M7D plan-5 C9 0.020 +M7D plan-5 N11 0.020 +M7D plan-5 O10 0.020 +M7D plan-6 C12 0.020 +M7D plan-6 C9 0.020 +M7D plan-6 H15 0.020 +M7D plan-6 N11 0.020 +M7D plan-7 C22 0.020 +M7D plan-7 H16 0.020 +M7D plan-7 H17 0.020 +M7D plan-7 N23 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +M7D ring-1 C19 NO +M7D ring-1 C24 NO +M7D ring-1 C22 NO +M7D ring-1 C29 NO +M7D ring-1 N21 NO +M7D ring-1 N28 NO +M7D ring-2 C24 YES +M7D ring-2 C27 YES +M7D ring-2 C25 YES +M7D ring-2 C26 YES +M7D ring-2 N28 YES +M7D ring-3 C12 YES +M7D ring-3 C15 YES +M7D ring-3 C17 YES +M7D ring-3 C18 YES +M7D ring-3 C13 YES +M7D ring-3 C14 YES +M7D ring-4 C3 YES +M7D ring-4 C4 YES +M7D ring-4 C5 YES +M7D ring-4 C6 YES +M7D ring-4 C8 YES +M7D ring-4 N7 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -M7D SMILES ACDLabs 12.01 C(#N)c1cnc(cc1)C(Nc2cc(c(F)cc2)C4(N=C(c3cccn3C4)N)C)=O -M7D InChI InChI 1.03 InChI=1S/C21H17FN6O/c1-21(12-28-8-2-3-18(28)19(24)27-21)15-9-14(5-6-16(15)22)26-20(29)17-7-4-13(10-23)11-25-17/h2-9,11H,12H2,1H3,(H2,24,27)(H,26,29)/t21-/m0/s1 -M7D InChIKey InChI 1.03 FZFJUKOAGOAQFB-NRFANRHFSA-N -M7D SMILES_CANONICAL CACTVS 3.385 C[C@]1(Cn2cccc2C(=N1)N)c3cc(NC(=O)c4ccc(cn4)C#N)ccc3F -M7D SMILES CACTVS 3.385 C[C]1(Cn2cccc2C(=N1)N)c3cc(NC(=O)c4ccc(cn4)C#N)ccc3F -M7D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@]1(Cn2cccc2C(=N1)N)c3cc(ccc3F)NC(=O)c4ccc(cn4)C#N -M7D SMILES "OpenEye OEToolkits" 2.0.7 CC1(Cn2cccc2C(=N1)N)c3cc(ccc3F)NC(=O)c4ccc(cn4)C#N +M7D SMILES ACDLabs 12.01 "C(#N)c1cnc(cc1)C(Nc2cc(c(F)cc2)C4(N=C(c3cccn3C4)N)C)=O" +M7D InChI InChI 1.03 "InChI=1S/C21H17FN6O/c1-21(12-28-8-2-3-18(28)19(24)27-21)15-9-14(5-6-16(15)22)26-20(29)17-7-4-13(10-23)11-25-17/h2-9,11H,12H2,1H3,(H2,24,27)(H,26,29)/t21-/m0/s1" +M7D InChIKey InChI 1.03 FZFJUKOAGOAQFB-NRFANRHFSA-N +M7D SMILES_CANONICAL CACTVS 3.385 "C[C@]1(Cn2cccc2C(=N1)N)c3cc(NC(=O)c4ccc(cn4)C#N)ccc3F" +M7D SMILES CACTVS 3.385 "C[C]1(Cn2cccc2C(=N1)N)c3cc(NC(=O)c4ccc(cn4)C#N)ccc3F" +M7D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@]1(Cn2cccc2C(=N1)N)c3cc(ccc3F)NC(=O)c4ccc(cn4)C#N" +M7D SMILES "OpenEye OEToolkits" 2.0.7 "CC1(Cn2cccc2C(=N1)N)c3cc(ccc3F)NC(=O)c4ccc(cn4)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -M7D acedrg 243 "dictionary generator" -M7D acedrg_database 11 "data source" -M7D rdkit 2017.03.2 "Chemoinformatics tool" -M7D refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +M7D acedrg 326 "dictionary generator" +M7D acedrg_database 12 "data source" +M7D rdkit 2023.03.3 "Chemoinformatics tool" +M7D servalcat 0.4.120 'optimization tool' diff --git a/m/M83.cif b/m/M83.cif index e2df69dab..add399b78 100644 --- a/m/M83.cif +++ b/m/M83.cif @@ -13,68 +13,96 @@ data_comp_M83 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -M83 O1 O O 0 36.386 4.037 32.498 -M83 C10 C C 0 36.889 3.197 33.222 -M83 O O OC -1 38.009 2.742 33.089 -M83 C9 C CR5 0 36.087 2.699 34.333 -M83 C8 C CR15 0 34.834 2.202 34.455 -M83 C7 C CR15 0 34.646 1.891 35.819 -M83 O2 O O2 0 36.692 2.716 35.563 -M83 C6 C CR5 0 35.794 2.212 36.467 -M83 C5 C CR6 0 36.211 2.127 37.863 -M83 C4 C CR16 0 37.549 2.213 38.228 -M83 C3 C CR16 0 37.926 2.127 39.559 -M83 C2 C CR16 0 36.984 1.952 40.551 -M83 C11 C CR16 0 35.259 1.947 38.869 -M83 C1 C CR6 0 35.641 1.861 40.209 -M83 C C CSP 0 34.642 1.676 41.234 -M83 N N NSP 0 33.849 1.492 42.048 -M83 H2 H H 0 34.210 2.085 33.766 -M83 H3 H H 0 33.871 1.529 36.206 -M83 H4 H H 0 38.209 2.332 37.567 -M83 H5 H H 0 38.841 2.190 39.789 -M83 H6 H H 0 37.252 1.895 41.451 -M83 H7 H H 0 34.357 1.886 38.641 +M83 O1 O1 O O 0 36.380 3.009 31.988 +M83 C10 C1 C C 0 36.934 2.969 33.120 +M83 O O2 O OC -1 38.158 3.194 33.332 +M83 C9 C2 C CR5 0 36.081 2.632 34.280 +M83 C8 C3 C CR15 0 34.766 2.336 34.446 +M83 C7 C4 C CR15 0 34.559 2.105 35.820 +M83 O2 O3 O O 0 36.701 2.594 35.497 +M83 C6 C5 C CR5 0 35.756 2.268 36.441 +M83 C5 C6 C CR6 0 36.190 2.167 37.834 +M83 C4 C7 C CR16 0 37.514 2.392 38.203 +M83 C3 C8 C CR16 0 37.909 2.292 39.526 +M83 C2 C9 C CR16 0 37.000 1.968 40.513 +M83 C11 C10 C CR16 0 35.282 1.841 38.837 +M83 C1 C11 C CR6 0 35.675 1.740 40.166 +M83 C C12 C CSP 0 34.707 1.400 41.182 +M83 N N1 N NSP 0 33.941 1.130 41.986 +M83 H2 H2 H H 0 34.114 2.294 33.767 +M83 H3 H3 H H 0 33.741 1.879 36.229 +M83 H4 H4 H H 0 38.151 2.614 37.549 +M83 H5 H5 H H 0 38.815 2.449 39.756 +M83 H6 H6 H H 0 37.279 1.902 41.411 +M83 H7 H7 H H 0 34.387 1.686 38.610 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +M83 O1 O(CC[5a]O) +M83 C10 C(C[5a]C[5a]O[5a])(O)2 +M83 O O(CC[5a]O) +M83 C9 C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){1|C<3>,1|H<1>} +M83 C8 C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>} +M83 C7 C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){3|C<3>} +M83 O2 O[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>} +M83 C6 C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){3|C<3>,3|H<1>} +M83 C5 C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|C<2>,2|H<1>,3|C<3>} +M83 C4 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|O<2>,2|C<3>,2|H<1>} +M83 C3 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|C<3>} +M83 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +M83 C11 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|O<2>,2|C<3>,2|H<1>} +M83 C1 C[6a](C[6a]C[6a]H)2(CN){1|H<1>,2|C<3>} +M83 C C(C[6a]C[6a]2)(N) +M83 N N(CC[6a]) +M83 H2 H(C[5a]C[5a]2) +M83 H3 H(C[5a]C[5a]2) +M83 H4 H(C[6a]C[6a]2) +M83 H5 H(C[6a]C[6a]2) +M83 H6 H(C[6a]C[6a]2) +M83 H7 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -M83 O1 C10 DOUBLE n 1.217 0.0200 1.217 0.0200 -M83 C10 O SINGLE n 1.217 0.0200 1.217 0.0200 -M83 C10 C9 SINGLE n 1.458 0.0200 1.458 0.0200 -M83 C9 C8 DOUBLE y 1.353 0.0100 1.353 0.0100 -M83 C9 O2 SINGLE y 1.372 0.0132 1.372 0.0132 -M83 C8 C7 SINGLE y 1.411 0.0100 1.411 0.0100 -M83 O2 C6 SINGLE y 1.370 0.0100 1.370 0.0100 -M83 C7 C6 DOUBLE y 1.356 0.0100 1.356 0.0100 -M83 C6 C5 SINGLE n 1.455 0.0100 1.455 0.0100 -M83 C5 C4 DOUBLE y 1.384 0.0100 1.384 0.0100 -M83 C5 C11 SINGLE y 1.392 0.0100 1.392 0.0100 -M83 C4 C3 SINGLE y 1.383 0.0100 1.383 0.0100 -M83 C11 C1 DOUBLE y 1.392 0.0100 1.392 0.0100 -M83 C3 C2 DOUBLE y 1.377 0.0100 1.377 0.0100 -M83 C2 C1 SINGLE y 1.386 0.0100 1.386 0.0100 -M83 C1 C SINGLE n 1.443 0.0100 1.443 0.0100 -M83 C N TRIPLE n 1.149 0.0200 1.149 0.0200 -M83 C8 H2 SINGLE n 1.082 0.0130 0.937 0.0166 -M83 C7 H3 SINGLE n 1.082 0.0130 0.939 0.0104 -M83 C4 H4 SINGLE n 1.082 0.0130 0.942 0.0133 -M83 C3 H5 SINGLE n 1.082 0.0130 0.945 0.0124 -M83 C2 H6 SINGLE n 1.082 0.0130 0.941 0.0168 -M83 C11 H7 SINGLE n 1.082 0.0130 0.932 0.0100 +M83 O1 C10 DOUBLE n 1.261 0.0131 1.261 0.0131 +M83 C10 O SINGLE n 1.261 0.0131 1.261 0.0131 +M83 C10 C9 SINGLE n 1.477 0.0100 1.477 0.0100 +M83 C9 C8 DOUBLE y 1.359 0.0104 1.359 0.0104 +M83 C9 O2 SINGLE y 1.366 0.0100 1.366 0.0100 +M83 C8 C7 SINGLE y 1.409 0.0100 1.409 0.0100 +M83 O2 C6 SINGLE y 1.373 0.0100 1.373 0.0100 +M83 C7 C6 DOUBLE y 1.356 0.0100 1.356 0.0100 +M83 C6 C5 SINGLE n 1.455 0.0100 1.455 0.0100 +M83 C5 C4 DOUBLE y 1.389 0.0100 1.389 0.0100 +M83 C5 C11 SINGLE y 1.389 0.0100 1.389 0.0100 +M83 C4 C3 SINGLE y 1.384 0.0100 1.384 0.0100 +M83 C11 C1 DOUBLE y 1.390 0.0100 1.390 0.0100 +M83 C3 C2 DOUBLE y 1.382 0.0121 1.382 0.0121 +M83 C2 C1 SINGLE y 1.390 0.0127 1.390 0.0127 +M83 C1 C SINGLE n 1.443 0.0100 1.443 0.0100 +M83 C N TRIPLE n 1.143 0.0104 1.143 0.0104 +M83 C8 H2 SINGLE n 1.085 0.0150 0.942 0.0134 +M83 C7 H3 SINGLE n 1.085 0.0150 0.942 0.0100 +M83 C4 H4 SINGLE n 1.085 0.0150 0.940 0.0130 +M83 C3 H5 SINGLE n 1.085 0.0150 0.948 0.0134 +M83 C2 H6 SINGLE n 1.085 0.0150 0.943 0.0163 +M83 C11 H7 SINGLE n 1.085 0.0150 0.937 0.0100 loop_ _chem_comp_angle.comp_id @@ -83,41 +111,41 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -M83 O1 C10 O 124.973 1.50 -M83 O1 C10 C9 117.513 1.50 -M83 O C10 C9 117.513 1.50 -M83 C10 C9 C8 134.695 1.50 -M83 C10 C9 O2 115.909 1.50 -M83 C8 C9 O2 109.397 1.50 -M83 C9 C8 C7 106.552 1.50 -M83 C9 C8 H2 126.775 1.50 -M83 C7 C8 H2 126.673 1.50 -M83 C8 C7 C6 106.911 1.50 -M83 C8 C7 H3 126.527 1.50 -M83 C6 C7 H3 126.562 1.50 -M83 C9 O2 C6 107.554 1.50 -M83 O2 C6 C7 109.586 1.50 -M83 O2 C6 C5 116.868 1.50 -M83 C7 C6 C5 133.546 1.50 -M83 C6 C5 C4 120.725 1.50 -M83 C6 C5 C11 120.657 1.50 -M83 C4 C5 C11 118.623 1.50 -M83 C5 C4 C3 120.738 1.50 -M83 C5 C4 H4 119.561 1.50 -M83 C3 C4 H4 119.700 1.50 -M83 C4 C3 C2 120.936 1.50 -M83 C4 C3 H5 119.477 1.50 -M83 C2 C3 H5 119.588 1.50 -M83 C3 C2 C1 119.517 1.50 -M83 C3 C2 H6 120.001 1.50 -M83 C1 C2 H6 120.482 1.50 -M83 C5 C11 C1 120.492 1.50 -M83 C5 C11 H7 119.484 1.50 -M83 C1 C11 H7 120.024 1.50 -M83 C11 C1 C2 119.694 1.50 -M83 C11 C1 C 120.078 1.50 -M83 C2 C1 C 120.228 1.50 -M83 C1 C N 177.968 1.50 +M83 O1 C10 O 125.047 1.50 +M83 O1 C10 C9 117.477 1.50 +M83 O C10 C9 117.477 1.50 +M83 C10 C9 C8 135.162 1.98 +M83 C10 C9 O2 115.690 1.59 +M83 C8 C9 O2 109.148 1.50 +M83 C9 C8 C7 107.287 1.50 +M83 C9 C8 H2 126.278 1.50 +M83 C7 C8 H2 126.435 1.50 +M83 C8 C7 C6 106.933 1.50 +M83 C8 C7 H3 126.409 1.50 +M83 C6 C7 H3 126.658 1.50 +M83 C9 O2 C6 107.363 1.50 +M83 O2 C6 C7 109.269 1.50 +M83 O2 C6 C5 116.886 1.50 +M83 C7 C6 C5 133.845 1.50 +M83 C6 C5 C4 120.626 1.50 +M83 C6 C5 C11 120.837 1.50 +M83 C4 C5 C11 118.537 1.50 +M83 C5 C4 C3 120.712 1.50 +M83 C5 C4 H4 119.588 1.50 +M83 C3 C4 H4 119.700 1.50 +M83 C4 C3 C2 120.704 1.50 +M83 C4 C3 H5 119.604 1.50 +M83 C2 C3 H5 119.692 1.50 +M83 C3 C2 C1 119.282 1.50 +M83 C3 C2 H6 120.145 1.50 +M83 C1 C2 H6 120.574 1.50 +M83 C5 C11 C1 121.153 1.50 +M83 C5 C11 H7 119.161 1.50 +M83 C1 C11 H7 119.686 1.50 +M83 C11 C1 C2 119.613 1.50 +M83 C11 C1 C 120.121 1.50 +M83 C2 C1 C 120.266 1.50 +M83 C1 C N 180.000 3.00 loop_ _chem_comp_tor.comp_id @@ -129,51 +157,67 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -M83 const_sp2_sp2_9 C1 C2 C3 C4 0.000 5.0 2 -M83 const_15 C C1 C2 C3 180.000 10.0 2 -M83 const_19 C C1 C11 C5 180.000 10.0 2 -M83 other_tor_1 N C C1 C11 90.000 10.0 1 -M83 sp2_sp2_1 O1 C10 C9 C8 180.000 5.0 2 -M83 const_22 C7 C8 C9 C10 180.000 10.0 2 -M83 const_36 C10 C9 O2 C6 180.000 10.0 2 -M83 const_25 C6 C7 C8 C9 0.000 10.0 2 -M83 const_29 O2 C6 C7 C8 0.000 10.0 2 -M83 const_33 C7 C6 O2 C9 0.000 10.0 2 -M83 sp2_sp2_6 C4 C5 C6 O2 0.000 5.0 2 -M83 const_38 C1 C11 C5 C6 180.000 10.0 2 -M83 const_sp2_sp2_2 C3 C4 C5 C6 180.000 5.0 2 -M83 const_sp2_sp2_5 C2 C3 C4 C5 0.000 5.0 2 +M83 const_0 C1 C2 C3 C4 0.000 0.0 1 +M83 const_1 C C1 C2 C3 180.000 0.0 1 +M83 const_2 C C1 C11 C5 180.000 0.0 1 +M83 sp2_sp2_1 O1 C10 C9 C8 180.000 5.0 2 +M83 const_3 C7 C8 C9 C10 180.000 0.0 1 +M83 const_4 C10 C9 O2 C6 180.000 0.0 1 +M83 const_5 C6 C7 C8 C9 0.000 0.0 1 +M83 const_6 O2 C6 C7 C8 0.000 0.0 1 +M83 const_7 C7 C6 O2 C9 0.000 0.0 1 +M83 sp2_sp2_2 C4 C5 C6 O2 0.000 5.0 2 +M83 const_8 C1 C11 C5 C6 180.000 0.0 1 +M83 const_9 C3 C4 C5 C6 180.000 0.0 1 +M83 const_10 C2 C3 C4 C5 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -M83 plan-1 C 0.020 -M83 plan-1 C1 0.020 +M83 plan-1 C 0.020 +M83 plan-1 C1 0.020 M83 plan-1 C11 0.020 -M83 plan-1 C2 0.020 -M83 plan-1 C3 0.020 -M83 plan-1 C4 0.020 -M83 plan-1 C5 0.020 -M83 plan-1 C6 0.020 -M83 plan-1 H4 0.020 -M83 plan-1 H5 0.020 -M83 plan-1 H6 0.020 -M83 plan-1 H7 0.020 +M83 plan-1 C2 0.020 +M83 plan-1 C3 0.020 +M83 plan-1 C4 0.020 +M83 plan-1 C5 0.020 +M83 plan-1 C6 0.020 +M83 plan-1 H4 0.020 +M83 plan-1 H5 0.020 +M83 plan-1 H6 0.020 +M83 plan-1 H7 0.020 M83 plan-2 C10 0.020 -M83 plan-2 C5 0.020 -M83 plan-2 C6 0.020 -M83 plan-2 C7 0.020 -M83 plan-2 C8 0.020 -M83 plan-2 C9 0.020 -M83 plan-2 H2 0.020 -M83 plan-2 H3 0.020 -M83 plan-2 O2 0.020 +M83 plan-2 C5 0.020 +M83 plan-2 C6 0.020 +M83 plan-2 C7 0.020 +M83 plan-2 C8 0.020 +M83 plan-2 C9 0.020 +M83 plan-2 H2 0.020 +M83 plan-2 H3 0.020 +M83 plan-2 O2 0.020 M83 plan-3 C10 0.020 -M83 plan-3 C9 0.020 -M83 plan-3 O 0.020 -M83 plan-3 O1 0.020 +M83 plan-3 C9 0.020 +M83 plan-3 O 0.020 +M83 plan-3 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +M83 ring-1 C5 YES +M83 ring-1 C4 YES +M83 ring-1 C3 YES +M83 ring-1 C2 YES +M83 ring-1 C11 YES +M83 ring-1 C1 YES +M83 ring-2 C9 YES +M83 ring-2 C8 YES +M83 ring-2 C7 YES +M83 ring-2 O2 YES +M83 ring-2 C6 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -181,19 +225,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -M83 InChI InChI 1.03 InChI=1S/C12H7NO3/c13-7-8-2-1-3-9(6-8)10-4-5-11(16-10)12(14)15/h1-6H,(H,14,15) -M83 InChIKey InChI 1.03 ZBBYBWMLIOUQRN-UHFFFAOYSA-N -M83 SMILES_CANONICAL CACTVS 3.385 OC(=O)c1oc(cc1)c2cccc(c2)C#N -M83 SMILES CACTVS 3.385 OC(=O)c1oc(cc1)c2cccc(c2)C#N -M83 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(cc(c1)c2ccc(o2)C(=O)O)C#N -M83 SMILES "OpenEye OEToolkits" 2.0.7 c1cc(cc(c1)c2ccc(o2)C(=O)O)C#N +M83 InChI InChI 1.03 "InChI=1S/C12H7NO3/c13-7-8-2-1-3-9(6-8)10-4-5-11(16-10)12(14)15/h1-6H,(H,14,15)" +M83 InChIKey InChI 1.03 ZBBYBWMLIOUQRN-UHFFFAOYSA-N +M83 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1oc(cc1)c2cccc(c2)C#N" +M83 SMILES CACTVS 3.385 "OC(=O)c1oc(cc1)c2cccc(c2)C#N" +M83 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)c2ccc(o2)C(=O)O)C#N" +M83 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)c2ccc(o2)C(=O)O)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -M83 acedrg 243 "dictionary generator" -M83 acedrg_database 11 "data source" -M83 rdkit 2017.03.2 "Chemoinformatics tool" -M83 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +M83 acedrg 326 "dictionary generator" +M83 acedrg_database 12 "data source" +M83 rdkit 2023.03.3 "Chemoinformatics tool" +M83 servalcat 0.4.120 'optimization tool' diff --git a/m/M8K.cif b/m/M8K.cif index 8ea29ed72..7e4e686ae 100644 --- a/m/M8K.cif +++ b/m/M8K.cif @@ -7,128 +7,182 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -M8K M8K 4-cyano-~{N}-[2-(piperidin-1-ylmethyl)-1~{H}-benzimidazol-5-yl]benzamide NON-POLYMER 48 27 . +M8K M8K "4-cyano-~{N}-[2-(piperidin-1-ylmethyl)-1~{H}-benzimidazol-5-yl]benzamide" NON-POLYMER 48 27 . data_comp_M8K loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -M8K N1 N NH1 0 0.217 15.181 16.220 -M8K C2 C CR16 0 2.631 13.692 12.556 -M8K N3 N NR5 0 -4.386 15.610 19.189 -M8K C4 C CR6 0 1.605 15.081 14.238 -M8K N4 N NT 0 -6.629 12.992 19.464 -M8K C5 C CR16 0 2.862 15.534 14.615 -M8K C6 C CR16 0 4.002 15.073 13.971 -M8K O O O 0 -0.411 16.317 14.355 -M8K C7 C C 0 0.381 15.582 14.936 -M8K C3 C CR16 0 1.500 14.158 13.205 -M8K C1 C CR6 0 3.886 14.149 12.939 -M8K C C CSP 0 5.066 13.667 12.266 -M8K N N NSP 0 6.052 13.311 11.793 -M8K C8 C CR6 0 -0.939 15.337 17.021 -M8K C13 C CR16 0 -2.054 14.574 16.748 -M8K C12 C CR56 0 -3.172 14.755 17.559 -M8K N2 N NRD5 0 -4.421 14.142 17.529 -M8K C14 C CR5 0 -5.106 14.683 18.517 -M8K C11 C CR56 0 -3.141 15.683 18.603 -M8K C10 C CR16 0 -2.011 16.451 18.873 -M8K C9 C CR16 0 -0.912 16.267 18.070 -M8K C15 C CH2 0 -6.513 14.331 18.873 -M8K C20 C CH2 0 -6.309 13.012 20.898 -M8K C19 C CH2 0 -6.258 11.610 21.487 -M8K C18 C CH2 0 -6.872 10.573 20.563 -M8K C17 C CH2 0 -8.159 11.091 19.948 -M8K C16 C CH2 0 -7.977 12.442 19.268 -M8K H1 H H 0 0.897 14.785 16.609 -M8K H2 H H 0 2.545 13.067 11.858 -M8K H3 H H 0 -4.666 16.081 19.879 -M8K H5 H H 0 2.944 16.159 15.313 -M8K H6 H H 0 4.849 15.387 14.235 -M8K H7 H H 0 0.652 13.846 12.943 -M8K H8 H H 0 -2.060 13.957 16.047 -M8K H10 H H 0 -1.999 17.066 19.571 -M8K H11 H H 0 -0.137 16.769 18.227 -M8K H12 H H 0 -6.864 15.007 19.514 -M8K H13 H H 0 -7.069 14.378 18.048 -M8K H14 H H 0 -5.447 13.444 21.032 -M8K H15 H H 0 -6.980 13.534 21.370 -M8K H16 H H 0 -6.737 11.604 22.342 -M8K H17 H H 0 -5.324 11.370 21.665 -M8K H18 H H 0 -7.060 9.756 21.072 -M8K H19 H H 0 -6.235 10.344 19.853 -M8K H20 H H 0 -8.840 11.173 20.648 -M8K H21 H H 0 -8.485 10.442 19.289 -M8K H22 H H 0 -8.147 12.342 18.315 -M8K H23 H H 0 -8.632 13.069 19.623 +M8K N1 N1 N NH1 0 0.018 15.342 15.975 +M8K C2 C1 C CR16 0 2.940 13.988 12.288 +M8K N3 N2 N NH1 0 -4.349 15.577 19.366 +M8K C4 C2 C CR6 0 1.587 14.712 14.159 +M8K N4 N3 N N30 0 -6.721 13.095 19.554 +M8K C5 C3 C CR16 0 2.760 15.083 14.813 +M8K C6 C4 C CR16 0 3.996 14.915 14.226 +M8K O O1 O O 0 -0.772 14.502 14.021 +M8K C7 C5 C C 0 0.185 14.852 14.706 +M8K C3 C6 C CR16 0 1.707 14.163 12.885 +M8K C1 C7 C CR6 0 4.090 14.365 12.958 +M8K C C8 C CSP 0 5.378 14.187 12.340 +M8K N N4 N NSP 0 6.400 14.045 11.849 +M8K C8 C9 C CR6 0 -1.099 15.403 16.863 +M8K C13 C10 C CR16 0 -2.300 14.770 16.604 +M8K C12 C11 C CR56 0 -3.328 14.899 17.529 +M8K N2 N5 N N20 0 -4.618 14.372 17.525 +M8K C14 C12 C CR5 0 -5.186 14.802 18.639 +M8K C11 C13 C CR56 0 -3.151 15.659 18.684 +M8K C10 C14 C CR16 0 -1.956 16.305 18.953 +M8K C9 C15 C CR16 0 -0.947 16.170 18.034 +M8K C15 C16 C CH2 0 -6.587 14.477 19.039 +M8K C20 C17 C CH2 0 -6.543 13.019 21.024 +M8K C19 C18 C CH2 0 -6.584 11.586 21.557 +M8K C18 C19 C CH2 0 -6.927 10.565 20.478 +M8K C17 C20 C CH2 0 -8.120 11.010 19.640 +M8K C16 C21 C CH2 0 -7.981 12.443 19.125 +M8K H1 H1 H H 0 0.712 15.728 16.315 +M8K H2 H2 H H 0 2.993 13.613 11.424 +M8K H3 H3 H H 0 -4.540 15.955 20.132 +M8K H5 H5 H H 0 2.720 15.457 15.673 +M8K H6 H6 H H 0 4.774 15.174 14.690 +M8K H7 H7 H H 0 0.937 13.900 12.414 +M8K H8 H8 H H 0 -2.424 14.254 15.834 +M8K H10 H10 H H 0 -1.838 16.819 19.735 +M8K H11 H11 H H 0 -0.126 16.600 18.194 +M8K H12 H12 H H 0 -7.161 14.598 18.253 +M8K H13 H13 H H 0 -6.875 15.120 19.722 +M8K H14 H14 H H 0 -7.239 13.543 21.466 +M8K H15 H15 H H 0 -5.681 13.414 21.254 +M8K H16 H16 H H 0 -7.251 11.532 22.275 +M8K H17 H17 H H 0 -5.711 11.364 21.945 +M8K H18 H18 H H 0 -6.151 10.432 19.896 +M8K H19 H19 H H 0 -7.133 9.706 20.901 +M8K H20 H20 H H 0 -8.220 10.404 18.875 +M8K H21 H21 H H 0 -8.937 10.942 20.179 +M8K H22 H22 H H 0 -8.006 12.427 18.150 +M8K H23 H23 H H 0 -8.743 12.969 19.435 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +M8K N1 N(C[6a]C[6a]2)(CC[6a]O)(H) +M8K C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +M8K N3 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>} +M8K C4 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +M8K N4 N[6](C[6]C[6]HH)2(CC[5a]HH){1|C<4>,4|H<1>} +M8K C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +M8K C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +M8K O O(CC[6a]N) +M8K C7 C(C[6a]C[6a]2)(NC[6a]H)(O) +M8K C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +M8K C1 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +M8K C C(C[6a]C[6a]2)(N) +M8K N N(CC[6a]) +M8K C8 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(NCH){1|C<3>,1|H<1>,1|N<2>} +M8K C13 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]N)(H){1|H<1>,1|N<3>,2|C<3>} +M8K C12 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,2|H<1>} +M8K N2 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){2|C<3>,2|H<1>} +M8K C14 C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CN[6]HH){2|C<3>} +M8K C11 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>} +M8K C10 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +M8K C9 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +M8K C15 C(C[5a]N[5a]2)(N[6]C[6]2)(H)2 +M8K C20 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +M8K C19 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +M8K C18 C[6](C[6]C[6]HH)2(H)2{1|N<3>,4|H<1>} +M8K C17 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +M8K C16 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +M8K H1 H(NC[6a]C) +M8K H2 H(C[6a]C[6a]2) +M8K H3 H(N[5a]C[5a,6a]C[5a]) +M8K H5 H(C[6a]C[6a]2) +M8K H6 H(C[6a]C[6a]2) +M8K H7 H(C[6a]C[6a]2) +M8K H8 H(C[6a]C[5a,6a]C[6a]) +M8K H10 H(C[6a]C[5a,6a]C[6a]) +M8K H11 H(C[6a]C[6a]2) +M8K H12 H(CC[5a]N[6]H) +M8K H13 H(CC[5a]N[6]H) +M8K H14 H(C[6]C[6]N[6]H) +M8K H15 H(C[6]C[6]N[6]H) +M8K H16 H(C[6]C[6]2H) +M8K H17 H(C[6]C[6]2H) +M8K H18 H(C[6]C[6]2H) +M8K H19 H(C[6]C[6]2H) +M8K H20 H(C[6]C[6]2H) +M8K H21 H(C[6]C[6]2H) +M8K H22 H(C[6]C[6]N[6]H) +M8K H23 H(C[6]C[6]N[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -M8K C N TRIPLE n 1.149 0.0200 1.149 0.0200 -M8K C1 C SINGLE n 1.441 0.0112 1.441 0.0112 -M8K C2 C1 DOUBLE y 1.386 0.0109 1.386 0.0109 -M8K C2 C3 SINGLE y 1.381 0.0100 1.381 0.0100 -M8K C6 C1 SINGLE y 1.386 0.0109 1.386 0.0109 -M8K C4 C3 DOUBLE y 1.385 0.0100 1.385 0.0100 -M8K O C7 DOUBLE n 1.226 0.0100 1.226 0.0100 -M8K C5 C6 DOUBLE y 1.383 0.0120 1.383 0.0120 -M8K C4 C5 SINGLE y 1.385 0.0100 1.385 0.0100 -M8K C4 C7 SINGLE n 1.494 0.0100 1.494 0.0100 -M8K N1 C7 SINGLE n 1.351 0.0126 1.351 0.0126 -M8K N1 C8 SINGLE n 1.413 0.0145 1.413 0.0145 -M8K C8 C13 DOUBLE y 1.374 0.0100 1.374 0.0100 +M8K C N TRIPLE n 1.143 0.0104 1.143 0.0104 +M8K C1 C SINGLE n 1.440 0.0107 1.440 0.0107 +M8K C2 C1 DOUBLE y 1.388 0.0115 1.388 0.0115 +M8K C2 C3 SINGLE y 1.381 0.0100 1.381 0.0100 +M8K C6 C1 SINGLE y 1.388 0.0115 1.388 0.0115 +M8K C4 C3 DOUBLE y 1.386 0.0100 1.386 0.0100 +M8K O C7 DOUBLE n 1.226 0.0100 1.226 0.0100 +M8K C5 C6 DOUBLE y 1.378 0.0100 1.378 0.0100 +M8K C4 C5 SINGLE y 1.386 0.0100 1.386 0.0100 +M8K C4 C7 SINGLE n 1.496 0.0100 1.496 0.0100 +M8K N1 C7 SINGLE n 1.353 0.0118 1.353 0.0118 +M8K N1 C8 SINGLE n 1.415 0.0110 1.415 0.0110 +M8K C8 C13 DOUBLE y 1.376 0.0100 1.376 0.0100 M8K C13 C12 SINGLE y 1.390 0.0100 1.390 0.0100 -M8K C8 C9 SINGLE y 1.395 0.0130 1.395 0.0130 -M8K C12 N2 SINGLE y 1.392 0.0100 1.392 0.0100 -M8K N2 C14 DOUBLE y 1.317 0.0100 1.317 0.0100 +M8K C8 C9 SINGLE y 1.397 0.0132 1.397 0.0132 +M8K C12 N2 SINGLE y 1.395 0.0100 1.395 0.0100 +M8K N2 C14 DOUBLE y 1.322 0.0100 1.322 0.0100 M8K C12 C11 DOUBLE y 1.397 0.0100 1.397 0.0100 -M8K C10 C9 DOUBLE y 1.369 0.0100 1.369 0.0100 -M8K C14 C15 SINGLE n 1.493 0.0100 1.493 0.0100 -M8K N3 C14 SINGLE y 1.351 0.0100 1.351 0.0100 -M8K C11 C10 SINGLE y 1.389 0.0100 1.389 0.0100 -M8K N3 C11 SINGLE y 1.378 0.0100 1.378 0.0100 -M8K N4 C15 SINGLE n 1.464 0.0100 1.464 0.0100 -M8K N4 C16 SINGLE n 1.464 0.0100 1.464 0.0100 -M8K N4 C20 SINGLE n 1.464 0.0100 1.464 0.0100 -M8K C17 C16 SINGLE n 1.513 0.0163 1.513 0.0163 -M8K C18 C17 SINGLE n 1.515 0.0113 1.515 0.0113 -M8K C20 C19 SINGLE n 1.513 0.0163 1.513 0.0163 -M8K C19 C18 SINGLE n 1.515 0.0113 1.515 0.0113 -M8K N1 H1 SINGLE n 1.016 0.0100 0.876 0.0200 -M8K C2 H2 SINGLE n 1.082 0.0130 0.941 0.0168 -M8K N3 H3 SINGLE n 1.016 0.0100 0.881 0.0200 -M8K C5 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -M8K C6 H6 SINGLE n 1.082 0.0130 0.941 0.0168 -M8K C3 H7 SINGLE n 1.082 0.0130 0.941 0.0168 -M8K C13 H8 SINGLE n 1.082 0.0130 0.934 0.0100 -M8K C10 H10 SINGLE n 1.082 0.0130 0.930 0.0100 -M8K C9 H11 SINGLE n 1.082 0.0130 0.937 0.0200 -M8K C15 H12 SINGLE n 1.089 0.0100 0.995 0.0100 -M8K C15 H13 SINGLE n 1.089 0.0100 0.995 0.0100 -M8K C20 H14 SINGLE n 1.089 0.0100 0.973 0.0129 -M8K C20 H15 SINGLE n 1.089 0.0100 0.973 0.0129 -M8K C19 H16 SINGLE n 1.089 0.0100 0.980 0.0120 -M8K C19 H17 SINGLE n 1.089 0.0100 0.980 0.0120 -M8K C18 H18 SINGLE n 1.089 0.0100 0.981 0.0121 -M8K C18 H19 SINGLE n 1.089 0.0100 0.981 0.0121 -M8K C17 H20 SINGLE n 1.089 0.0100 0.980 0.0120 -M8K C17 H21 SINGLE n 1.089 0.0100 0.980 0.0120 -M8K C16 H22 SINGLE n 1.089 0.0100 0.973 0.0129 -M8K C16 H23 SINGLE n 1.089 0.0100 0.973 0.0129 +M8K C10 C9 DOUBLE y 1.371 0.0100 1.371 0.0100 +M8K C14 C15 SINGLE n 1.492 0.0100 1.492 0.0100 +M8K N3 C14 SINGLE y 1.351 0.0123 1.351 0.0123 +M8K C11 C10 SINGLE y 1.388 0.0100 1.388 0.0100 +M8K N3 C11 SINGLE y 1.379 0.0100 1.379 0.0100 +M8K N4 C15 SINGLE n 1.466 0.0100 1.466 0.0100 +M8K N4 C16 SINGLE n 1.466 0.0100 1.466 0.0100 +M8K N4 C20 SINGLE n 1.466 0.0100 1.466 0.0100 +M8K C17 C16 SINGLE n 1.519 0.0124 1.519 0.0124 +M8K C18 C17 SINGLE n 1.517 0.0127 1.517 0.0127 +M8K C20 C19 SINGLE n 1.519 0.0124 1.519 0.0124 +M8K C19 C18 SINGLE n 1.517 0.0127 1.517 0.0127 +M8K N1 H1 SINGLE n 1.013 0.0120 0.873 0.0200 +M8K C2 H2 SINGLE n 1.085 0.0150 0.943 0.0163 +M8K N3 H3 SINGLE n 1.013 0.0120 0.876 0.0200 +M8K C5 H5 SINGLE n 1.085 0.0150 0.942 0.0169 +M8K C6 H6 SINGLE n 1.085 0.0150 0.943 0.0163 +M8K C3 H7 SINGLE n 1.085 0.0150 0.942 0.0169 +M8K C13 H8 SINGLE n 1.085 0.0150 0.937 0.0105 +M8K C10 H10 SINGLE n 1.085 0.0150 0.943 0.0200 +M8K C9 H11 SINGLE n 1.085 0.0150 0.941 0.0200 +M8K C15 H12 SINGLE n 1.092 0.0100 0.979 0.0184 +M8K C15 H13 SINGLE n 1.092 0.0100 0.979 0.0184 +M8K C20 H14 SINGLE n 1.092 0.0100 0.973 0.0187 +M8K C20 H15 SINGLE n 1.092 0.0100 0.973 0.0187 +M8K C19 H16 SINGLE n 1.092 0.0100 0.981 0.0167 +M8K C19 H17 SINGLE n 1.092 0.0100 0.981 0.0167 +M8K C18 H18 SINGLE n 1.092 0.0100 0.979 0.0131 +M8K C18 H19 SINGLE n 1.092 0.0100 0.979 0.0131 +M8K C17 H20 SINGLE n 1.092 0.0100 0.981 0.0167 +M8K C17 H21 SINGLE n 1.092 0.0100 0.981 0.0167 +M8K C16 H22 SINGLE n 1.092 0.0100 0.973 0.0187 +M8K C16 H23 SINGLE n 1.092 0.0100 0.973 0.0187 loop_ _chem_comp_angle.comp_id @@ -137,95 +191,95 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -M8K C7 N1 C8 126.658 2.29 -M8K C7 N1 H1 117.054 2.38 -M8K C8 N1 H1 116.288 2.05 -M8K C1 C2 C3 119.833 1.50 -M8K C1 C2 H2 120.346 1.50 -M8K C3 C2 H2 119.821 1.50 -M8K C14 N3 C11 107.571 1.50 -M8K C14 N3 H3 126.037 1.81 -M8K C11 N3 H3 126.392 1.62 -M8K C3 C4 C5 119.030 1.50 -M8K C3 C4 C7 120.485 2.90 -M8K C5 C4 C7 120.485 2.90 -M8K C15 N4 C16 110.398 1.50 -M8K C15 N4 C20 110.398 1.50 -M8K C16 N4 C20 109.128 1.50 -M8K C6 C5 C4 120.600 1.50 -M8K C6 C5 H5 119.603 1.50 -M8K C4 C5 H5 119.797 1.50 -M8K C1 C6 C5 119.833 1.50 -M8K C1 C6 H6 120.346 1.50 -M8K C5 C6 H6 119.821 1.50 -M8K O C7 C4 120.916 1.50 -M8K O C7 N1 123.137 1.50 -M8K C4 C7 N1 115.948 1.50 -M8K C2 C3 C4 120.600 1.50 -M8K C2 C3 H7 119.603 1.50 -M8K C4 C3 H7 119.797 1.50 -M8K C C1 C2 119.949 1.50 -M8K C C1 C6 119.949 1.50 -M8K C2 C1 C6 120.103 1.50 -M8K N C C1 177.968 1.50 -M8K N1 C8 C13 119.073 2.92 -M8K N1 C8 C9 119.021 3.00 -M8K C13 C8 C9 121.905 2.27 -M8K C8 C13 C12 117.565 1.50 -M8K C8 C13 H8 121.292 1.50 -M8K C12 C13 H8 121.142 1.50 -M8K C13 C12 N2 129.999 1.50 -M8K C13 C12 C11 120.393 1.50 -M8K N2 C12 C11 109.608 1.50 -M8K C12 N2 C14 105.837 1.50 -M8K N2 C14 C15 125.122 1.99 -M8K N2 C14 N3 111.657 1.50 -M8K C15 C14 N3 123.221 1.56 -M8K C12 C11 C10 122.295 1.50 -M8K C12 C11 N3 105.328 1.50 -M8K C10 C11 N3 132.377 1.50 -M8K C9 C10 C11 117.357 1.50 -M8K C9 C10 H10 121.222 1.50 -M8K C11 C10 H10 121.422 1.50 -M8K C8 C9 C10 120.485 1.50 -M8K C8 C9 H11 119.898 1.50 -M8K C10 C9 H11 119.617 1.50 -M8K C14 C15 N4 111.662 2.68 -M8K C14 C15 H12 108.978 1.50 -M8K C14 C15 H13 108.978 1.50 -M8K N4 C15 H12 108.883 1.50 -M8K N4 C15 H13 108.883 1.50 -M8K H12 C15 H13 107.917 1.50 -M8K N4 C20 C19 111.082 1.50 -M8K N4 C20 H14 109.490 1.50 -M8K N4 C20 H15 109.490 1.50 -M8K C19 C20 H14 109.566 1.50 -M8K C19 C20 H15 109.566 1.50 -M8K H14 C20 H15 108.159 1.50 -M8K C20 C19 C18 111.021 1.50 -M8K C20 C19 H16 109.380 1.50 -M8K C20 C19 H17 109.380 1.50 -M8K C18 C19 H16 109.453 1.50 -M8K C18 C19 H17 109.453 1.50 -M8K H16 C19 H17 108.022 1.50 -M8K C17 C18 C19 110.168 1.50 -M8K C17 C18 H18 109.613 1.50 -M8K C17 C18 H19 109.613 1.50 -M8K C19 C18 H18 109.613 1.50 -M8K C19 C18 H19 109.613 1.50 -M8K H18 C18 H19 108.036 1.50 -M8K C16 C17 C18 111.021 1.50 -M8K C16 C17 H20 109.380 1.50 -M8K C16 C17 H21 109.380 1.50 -M8K C18 C17 H20 109.453 1.50 -M8K C18 C17 H21 109.453 1.50 -M8K H20 C17 H21 108.022 1.50 -M8K N4 C16 C17 111.082 1.50 -M8K N4 C16 H22 109.490 1.50 -M8K N4 C16 H23 109.490 1.50 -M8K C17 C16 H22 109.566 1.50 -M8K C17 C16 H23 109.566 1.50 -M8K H22 C16 H23 108.159 1.50 +M8K C7 N1 C8 126.563 3.00 +M8K C7 N1 H1 117.079 3.00 +M8K C8 N1 H1 116.359 3.00 +M8K C1 C2 C3 119.793 1.50 +M8K C1 C2 H2 120.342 1.50 +M8K C3 C2 H2 119.865 1.50 +M8K C14 N3 C11 107.579 1.50 +M8K C14 N3 H3 125.757 3.00 +M8K C11 N3 H3 126.664 3.00 +M8K C3 C4 C5 119.093 1.50 +M8K C3 C4 C7 120.458 3.00 +M8K C5 C4 C7 120.458 3.00 +M8K C15 N4 C16 110.461 1.79 +M8K C15 N4 C20 110.461 1.79 +M8K C16 N4 C20 109.264 1.69 +M8K C6 C5 C4 120.598 1.50 +M8K C6 C5 H5 119.608 1.50 +M8K C4 C5 H5 119.794 1.50 +M8K C1 C6 C5 119.793 1.50 +M8K C1 C6 H6 120.342 1.50 +M8K C5 C6 H6 119.865 1.50 +M8K O C7 C4 120.994 1.50 +M8K O C7 N1 123.159 1.50 +M8K C4 C7 N1 115.847 1.50 +M8K C2 C3 C4 120.598 1.50 +M8K C2 C3 H7 119.608 1.50 +M8K C4 C3 H7 119.794 1.50 +M8K C C1 C2 119.942 1.50 +M8K C C1 C6 119.942 1.50 +M8K C2 C1 C6 120.117 1.50 +M8K N C C1 180.000 3.00 +M8K N1 C8 C13 119.040 3.00 +M8K N1 C8 C9 118.967 3.00 +M8K C13 C8 C9 121.993 3.00 +M8K C8 C13 C12 117.304 1.50 +M8K C8 C13 H8 121.432 1.50 +M8K C12 C13 H8 121.264 1.74 +M8K C13 C12 N2 130.370 2.30 +M8K C13 C12 C11 120.288 1.50 +M8K N2 C12 C11 109.342 1.50 +M8K C12 N2 C14 106.029 1.50 +M8K N2 C14 C15 124.623 3.00 +M8K N2 C14 N3 111.585 1.50 +M8K C15 C14 N3 123.792 1.51 +M8K C12 C11 C10 122.099 1.50 +M8K C12 C11 N3 105.464 1.50 +M8K C10 C11 N3 132.437 1.50 +M8K C9 C10 C11 117.150 1.50 +M8K C9 C10 H10 121.272 1.50 +M8K C11 C10 H10 121.577 1.50 +M8K C8 C9 C10 121.166 1.50 +M8K C8 C9 H11 119.196 1.50 +M8K C10 C9 H11 119.638 1.50 +M8K C14 C15 N4 112.459 3.00 +M8K C14 C15 H12 108.777 1.50 +M8K C14 C15 H13 108.777 1.50 +M8K N4 C15 H12 109.113 1.50 +M8K N4 C15 H13 109.113 1.50 +M8K H12 C15 H13 108.242 1.50 +M8K N4 C20 C19 111.316 1.50 +M8K N4 C20 H14 108.700 2.37 +M8K N4 C20 H15 108.700 2.37 +M8K C19 C20 H14 109.570 1.50 +M8K C19 C20 H15 109.570 1.50 +M8K H14 C20 H15 108.220 1.50 +M8K C20 C19 C18 111.106 1.50 +M8K C20 C19 H16 109.342 1.50 +M8K C20 C19 H17 109.342 1.50 +M8K C18 C19 H16 109.441 1.50 +M8K C18 C19 H17 109.441 1.50 +M8K H16 C19 H17 107.996 1.76 +M8K C17 C18 C19 110.188 1.50 +M8K C17 C18 H18 109.593 1.50 +M8K C17 C18 H19 109.593 1.50 +M8K C19 C18 H18 109.593 1.50 +M8K C19 C18 H19 109.593 1.50 +M8K H18 C18 H19 108.037 1.50 +M8K C16 C17 C18 111.106 1.50 +M8K C16 C17 H20 109.342 1.50 +M8K C16 C17 H21 109.342 1.50 +M8K C18 C17 H20 109.441 1.50 +M8K C18 C17 H21 109.441 1.50 +M8K H20 C17 H21 107.996 1.76 +M8K N4 C16 C17 111.316 1.50 +M8K N4 C16 H22 108.700 2.37 +M8K N4 C16 H23 108.700 2.37 +M8K C17 C16 H22 109.570 1.50 +M8K C17 C16 H23 109.570 1.50 +M8K H22 C16 H23 108.220 1.50 loop_ _chem_comp_tor.comp_id @@ -237,34 +291,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -M8K sp2_sp2_9 C13 C8 N1 C7 180.000 5.0 2 -M8K sp2_sp2_7 O C7 N1 C8 0.000 5.0 2 -M8K other_tor_1 N C C1 C2 90.000 10.0 1 -M8K const_sp2_sp2_2 C12 C13 C8 N1 180.000 5.0 2 -M8K const_55 N1 C8 C9 C10 180.000 10.0 2 -M8K const_sp2_sp2_7 N2 C12 C13 C8 180.000 5.0 2 -M8K const_28 C13 C12 N2 C14 180.000 10.0 2 -M8K const_sp2_sp2_9 C10 C11 C12 C13 0.000 5.0 2 -M8K const_26 C15 C14 N2 C12 180.000 10.0 2 -M8K sp2_sp3_2 N2 C14 C15 N4 -90.000 10.0 6 -M8K const_13 C9 C10 C11 C12 0.000 10.0 2 -M8K const_17 C11 C10 C9 C8 0.000 10.0 2 -M8K const_31 C C1 C2 C3 180.000 10.0 2 -M8K const_49 C1 C2 C3 C4 0.000 10.0 2 -M8K sp3_sp3_34 C18 C19 C20 N4 60.000 10.0 3 -M8K sp3_sp3_25 C17 C18 C19 C20 -60.000 10.0 3 -M8K sp3_sp3_16 C16 C17 C18 C19 60.000 10.0 3 -M8K sp3_sp3_7 N4 C16 C17 C18 -60.000 10.0 3 -M8K const_23 C15 C14 N3 C11 180.000 10.0 2 -M8K const_57 C12 C11 N3 C14 0.000 10.0 2 -M8K const_43 C7 C4 C5 C6 180.000 10.0 2 -M8K sp2_sp2_2 C3 C4 C7 O 0.000 5.0 2 -M8K const_46 C2 C3 C4 C7 180.000 10.0 2 -M8K sp3_sp3_44 C14 C15 N4 C16 -60.000 10.0 3 -M8K sp3_sp3_50 C19 C20 N4 C15 -60.000 10.0 3 -M8K sp3_sp3_2 C17 C16 N4 C15 180.000 10.0 3 -M8K const_37 C4 C5 C6 C1 0.000 10.0 2 -M8K const_35 C C1 C6 C5 180.000 10.0 2 +M8K sp2_sp2_1 C13 C8 N1 C7 180.000 5.0 2 +M8K sp2_sp2_2 O C7 N1 C8 0.000 5.0 2 +M8K const_0 C12 C13 C8 N1 180.000 0.0 1 +M8K const_1 N1 C8 C9 C10 180.000 0.0 1 +M8K const_2 N2 C12 C13 C8 180.000 0.0 1 +M8K const_3 C13 C12 N2 C14 180.000 0.0 1 +M8K const_4 C10 C11 C12 C13 0.000 0.0 1 +M8K const_5 C15 C14 N2 C12 180.000 0.0 1 +M8K sp2_sp3_1 N2 C14 C15 N4 -90.000 20.0 6 +M8K const_6 C9 C10 C11 C12 0.000 0.0 1 +M8K const_7 C11 C10 C9 C8 0.000 0.0 1 +M8K const_8 C C1 C2 C3 180.000 0.0 1 +M8K const_9 C1 C2 C3 C4 0.000 0.0 1 +M8K sp3_sp3_1 C18 C19 C20 N4 60.000 10.0 3 +M8K sp3_sp3_2 C17 C18 C19 C20 -60.000 10.0 3 +M8K sp3_sp3_3 C16 C17 C18 C19 60.000 10.0 3 +M8K sp3_sp3_4 N4 C16 C17 C18 -60.000 10.0 3 +M8K const_10 C15 C14 N3 C11 180.000 0.0 1 +M8K const_11 C12 C11 N3 C14 0.000 0.0 1 +M8K const_12 C7 C4 C5 C6 180.000 0.0 1 +M8K sp2_sp2_3 C3 C4 C7 O 0.000 5.0 2 +M8K const_13 C2 C3 C4 C7 180.000 0.0 1 +M8K sp3_sp3_5 C14 C15 N4 C16 -60.000 10.0 3 +M8K sp3_sp3_6 C19 C20 N4 C15 -60.000 10.0 3 +M8K sp3_sp3_7 C17 C16 N4 C15 180.000 10.0 3 +M8K const_14 C4 C5 C6 C1 0.000 0.0 1 +M8K const_15 C C1 C6 C5 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -281,41 +334,76 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -M8K plan-1 C10 0.020 -M8K plan-1 C11 0.020 -M8K plan-1 C12 0.020 -M8K plan-1 C13 0.020 -M8K plan-1 C14 0.020 -M8K plan-1 C15 0.020 -M8K plan-1 C8 0.020 -M8K plan-1 C9 0.020 -M8K plan-1 H10 0.020 -M8K plan-1 H11 0.020 -M8K plan-1 H3 0.020 -M8K plan-1 H8 0.020 -M8K plan-1 N1 0.020 -M8K plan-1 N2 0.020 -M8K plan-1 N3 0.020 -M8K plan-2 C 0.020 -M8K plan-2 C1 0.020 -M8K plan-2 C2 0.020 -M8K plan-2 C3 0.020 -M8K plan-2 C4 0.020 -M8K plan-2 C5 0.020 -M8K plan-2 C6 0.020 -M8K plan-2 C7 0.020 -M8K plan-2 H2 0.020 -M8K plan-2 H5 0.020 -M8K plan-2 H6 0.020 -M8K plan-2 H7 0.020 -M8K plan-3 C7 0.020 -M8K plan-3 C8 0.020 -M8K plan-3 H1 0.020 -M8K plan-3 N1 0.020 -M8K plan-4 C4 0.020 -M8K plan-4 C7 0.020 -M8K plan-4 N1 0.020 -M8K plan-4 O 0.020 +M8K plan-1 C 0.020 +M8K plan-1 C1 0.020 +M8K plan-1 C2 0.020 +M8K plan-1 C3 0.020 +M8K plan-1 C4 0.020 +M8K plan-1 C5 0.020 +M8K plan-1 C6 0.020 +M8K plan-1 C7 0.020 +M8K plan-1 H2 0.020 +M8K plan-1 H5 0.020 +M8K plan-1 H6 0.020 +M8K plan-1 H7 0.020 +M8K plan-2 C10 0.020 +M8K plan-2 C11 0.020 +M8K plan-2 C12 0.020 +M8K plan-2 C13 0.020 +M8K plan-2 C8 0.020 +M8K plan-2 C9 0.020 +M8K plan-2 H10 0.020 +M8K plan-2 H11 0.020 +M8K plan-2 H8 0.020 +M8K plan-2 N1 0.020 +M8K plan-2 N2 0.020 +M8K plan-2 N3 0.020 +M8K plan-3 C10 0.020 +M8K plan-3 C11 0.020 +M8K plan-3 C12 0.020 +M8K plan-3 C13 0.020 +M8K plan-3 C14 0.020 +M8K plan-3 C15 0.020 +M8K plan-3 H3 0.020 +M8K plan-3 N2 0.020 +M8K plan-3 N3 0.020 +M8K plan-4 C7 0.020 +M8K plan-4 C8 0.020 +M8K plan-4 H1 0.020 +M8K plan-4 N1 0.020 +M8K plan-5 C4 0.020 +M8K plan-5 C7 0.020 +M8K plan-5 N1 0.020 +M8K plan-5 O 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +M8K ring-1 C2 YES +M8K ring-1 C4 YES +M8K ring-1 C5 YES +M8K ring-1 C6 YES +M8K ring-1 C3 YES +M8K ring-1 C1 YES +M8K ring-2 C8 YES +M8K ring-2 C13 YES +M8K ring-2 C12 YES +M8K ring-2 C11 YES +M8K ring-2 C10 YES +M8K ring-2 C9 YES +M8K ring-3 N3 YES +M8K ring-3 C12 YES +M8K ring-3 N2 YES +M8K ring-3 C14 YES +M8K ring-3 C11 YES +M8K ring-4 N4 NO +M8K ring-4 C20 NO +M8K ring-4 C19 NO +M8K ring-4 C18 NO +M8K ring-4 C17 NO +M8K ring-4 C16 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -323,19 +411,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -M8K InChI InChI 1.03 InChI=1S/C21H21N5O/c22-13-15-4-6-16(7-5-15)21(27)23-17-8-9-18-19(12-17)25-20(24-18)14-26-10-2-1-3-11-26/h4-9,12H,1-3,10-11,14H2,(H,23,27)(H,24,25) -M8K InChIKey InChI 1.03 PYUJNKLBJTZGDT-UHFFFAOYSA-N -M8K SMILES_CANONICAL CACTVS 3.385 O=C(Nc1ccc2[nH]c(CN3CCCCC3)nc2c1)c4ccc(cc4)C#N -M8K SMILES CACTVS 3.385 O=C(Nc1ccc2[nH]c(CN3CCCCC3)nc2c1)c4ccc(cc4)C#N -M8K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(ccc1C#N)C(=O)Nc2ccc3c(c2)nc([nH]3)CN4CCCCC4 -M8K SMILES "OpenEye OEToolkits" 2.0.7 c1cc(ccc1C#N)C(=O)Nc2ccc3c(c2)nc([nH]3)CN4CCCCC4 +M8K InChI InChI 1.03 "InChI=1S/C21H21N5O/c22-13-15-4-6-16(7-5-15)21(27)23-17-8-9-18-19(12-17)25-20(24-18)14-26-10-2-1-3-11-26/h4-9,12H,1-3,10-11,14H2,(H,23,27)(H,24,25)" +M8K InChIKey InChI 1.03 PYUJNKLBJTZGDT-UHFFFAOYSA-N +M8K SMILES_CANONICAL CACTVS 3.385 "O=C(Nc1ccc2[nH]c(CN3CCCCC3)nc2c1)c4ccc(cc4)C#N" +M8K SMILES CACTVS 3.385 "O=C(Nc1ccc2[nH]c(CN3CCCCC3)nc2c1)c4ccc(cc4)C#N" +M8K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C#N)C(=O)Nc2ccc3c(c2)nc([nH]3)CN4CCCCC4" +M8K SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C#N)C(=O)Nc2ccc3c(c2)nc([nH]3)CN4CCCCC4" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -M8K acedrg 243 "dictionary generator" -M8K acedrg_database 11 "data source" -M8K rdkit 2017.03.2 "Chemoinformatics tool" -M8K refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +M8K acedrg 326 "dictionary generator" +M8K acedrg_database 12 "data source" +M8K rdkit 2023.03.3 "Chemoinformatics tool" +M8K servalcat 0.4.120 'optimization tool' diff --git a/m/M9A.cif b/m/M9A.cif index e66eac5d9..0c83e22b3 100644 --- a/m/M9A.cif +++ b/m/M9A.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,126 +7,180 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -M9A M9A 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-7-fluoronaphthalene-2-carbonitrile NON-POLYMER 47 31 . -# +M9A M9A "5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-7-fluoronaphthalene-2-carbonitrile" NON-POLYMER 47 31 . + data_comp_M9A -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -M9A C1 C CR6 0 440.654 -9.762 229.449 -M9A N1 N NR6 0 435.827 -12.635 224.852 -M9A O1 O O2 0 436.326 -10.110 223.525 -M9A C2 C CR16 0 440.205 -10.632 228.442 -M9A N2 N NR6 0 437.290 -14.349 225.465 -M9A O2 O O 0 438.338 -14.401 227.469 -M9A C3 C CR16 0 439.585 -10.156 227.314 -M9A O3 O O 0 436.289 -14.387 223.427 -M9A C4 C CR66 0 439.377 -8.760 227.132 -M9A C5 C CR6 0 438.742 -8.215 225.974 -M9A C6 C CR6 0 438.328 -8.881 223.628 -M9A C7 C CR16 0 439.344 -8.165 223.028 -M9A C8 C CR16 0 439.328 -7.935 221.654 -M9A C9 C CR16 0 438.307 -8.434 220.883 -M9A C10 C CR16 0 437.283 -9.167 221.475 -M9A C11 C CR6 0 437.289 -9.405 222.847 -M9A C12 C CH2 0 435.650 -11.178 222.854 -M9A C13 C CH2 0 434.915 -11.993 223.883 -M9A C14 C CR16 0 436.057 -12.050 226.072 -M9A C15 C CR16 0 436.880 -12.584 226.993 -M9A C16 C CR6 0 437.563 -13.815 226.712 -M9A C17 C CR6 0 436.454 -13.827 224.502 -M9A C18 C CR16 0 438.565 -6.856 225.869 -M9A C19 C CR6 0 439.015 -6.018 226.864 -M9A C20 C CR16 0 439.629 -6.478 227.983 -M9A C21 C CR66 0 439.829 -7.872 228.149 -M9A C22 C CR16 0 440.466 -8.401 229.301 -M9A N N NSP 0 441.785 -10.691 231.584 -M9A C C CSP 0 441.302 -10.283 230.625 -M9A O O O2 0 438.312 -9.137 225.009 -M9A F F F 0 438.830 -4.677 226.718 -M9A H1 H H 0 440.332 -11.563 228.540 -M9A H2 H H 0 437.696 -15.113 225.254 -M9A H3 H H 0 439.296 -10.766 226.657 -M9A H4 H H 0 440.047 -7.817 223.549 -M9A H5 H H 0 440.022 -7.438 221.255 -M9A H6 H H 0 438.297 -8.281 219.953 -M9A H7 H H 0 436.585 -9.505 220.941 -M9A H8 H H 0 436.300 -11.750 222.374 -M9A H9 H H 0 435.007 -10.812 222.196 -M9A H10 H H 0 434.290 -11.408 224.366 -M9A H11 H H 0 434.382 -12.682 223.428 -M9A H12 H H 0 435.623 -11.250 226.273 -M9A H13 H H 0 437.007 -12.155 227.814 -M9A H14 H H 0 438.145 -6.498 225.104 -M9A H15 H H 0 439.925 -5.881 228.651 -M9A H16 H H 0 440.765 -7.810 229.976 +M9A C1 C1 C CR6 0 440.369 -9.887 229.424 +M9A N1 N1 N NH0 0 435.902 -12.616 224.991 +M9A O1 O1 O O 0 436.676 -10.285 223.527 +M9A C2 C2 C CR16 0 439.929 -10.691 228.348 +M9A N2 N2 N NH1 0 437.261 -14.443 225.498 +M9A O2 O2 O O 0 438.350 -14.633 227.472 +M9A C3 C3 C CR16 0 439.422 -10.120 227.216 +M9A O3 O3 O O 0 436.209 -14.341 223.492 +M9A C4 C4 C CR66 0 439.327 -8.710 227.098 +M9A C5 C5 C CR6 0 438.804 -8.050 225.953 +M9A C6 C6 C CR6 0 438.393 -8.702 223.488 +M9A C7 C7 C CR16 0 439.228 -7.806 222.851 +M9A C8 C8 C CR16 0 439.170 -7.660 221.476 +M9A C9 C9 C CR16 0 438.270 -8.382 220.750 +M9A C10 C10 C CR16 0 437.416 -9.273 221.382 +M9A C11 C11 C CR6 0 437.456 -9.445 222.766 +M9A C12 C12 C CH2 0 435.685 -11.155 222.950 +M9A C13 C13 C CH2 0 434.994 -11.889 224.079 +M9A C14 C14 C CR16 0 436.191 -12.110 226.228 +M9A C15 C15 C CR16 0 436.989 -12.721 227.094 +M9A C16 C16 C CR6 0 437.594 -13.975 226.754 +M9A C17 C17 C CR6 0 436.436 -13.836 224.581 +M9A C18 C18 C CR16 0 438.774 -6.681 225.908 +M9A C19 C19 C CR6 0 439.196 -5.938 226.979 +M9A C20 C20 C CR16 0 439.692 -6.495 228.107 +M9A C21 C21 C CR66 0 439.769 -7.910 228.185 +M9A C22 C22 C CR16 0 440.287 -8.525 229.346 +M9A N N3 N NSP 0 441.325 -11.011 231.548 +M9A C C23 C CSP 0 440.902 -10.515 230.609 +M9A O O4 O O 0 438.404 -8.890 224.889 +M9A F F1 F F 0 439.120 -4.583 226.895 +M9A H1 H1 H H 0 439.985 -11.632 228.409 +M9A H2 H2 H H 0 437.607 -15.205 225.253 +M9A H3 H3 H H 0 439.133 -10.675 226.511 +M9A H4 H4 H H 0 439.859 -7.313 223.346 +M9A H5 H5 H H 0 439.752 -7.054 221.044 +M9A H6 H6 H H 0 438.227 -8.278 219.813 +M9A H7 H7 H H 0 436.801 -9.762 220.864 +M9A H8 H8 H H 0 436.118 -11.797 222.337 +M9A H9 H9 H H 0 435.028 -10.623 222.438 +M9A H10 H10 H H 0 434.361 -12.527 223.693 +M9A H11 H11 H H 0 434.471 -11.242 224.594 +M9A H12 H12 H H 0 435.813 -11.292 226.475 +M9A H13 H13 H H 0 437.164 -12.328 227.929 +M9A H14 H14 H H 0 438.422 -6.252 225.148 +M9A H15 H15 H H 0 439.983 -5.963 228.822 +M9A H16 H16 H H 0 440.584 -7.988 230.062 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +M9A C1 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CN){1|H<1>,2|C<3>} +M9A N1 N[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CCHH){1|C<3>,2|H<1>} +M9A O1 O(C[6a]C[6a]2)(CCHH) +M9A C2 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +M9A N2 N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +M9A O2 O(C[6a]C[6a]N[6a]) +M9A C3 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|O<2>,3|C<3>} +M9A O3 O(C[6a]N[6a]2) +M9A C4 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]O){2|C<3>,4|H<1>} +M9A C5 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OC[6a]){1|F<1>,1|H<1>,3|C<3>} +M9A C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC[6a]){1|C<3>,2|H<1>} +M9A C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +M9A C8 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +M9A C9 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +M9A C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +M9A C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,2|H<1>} +M9A C12 C(CN[6a]HH)(OC[6a])(H)2 +M9A C13 C(N[6a]C[6a]2)(CHHO)(H)2 +M9A C14 C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(H){1|N<3>,2|O<1>} +M9A C15 C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +M9A C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +M9A C17 C[6a](N[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|O<1>} +M9A C18 C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]F)(H){1|H<1>,2|C<3>} +M9A C19 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(F){1|O<2>,2|C<3>} +M9A C20 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]F)(H){2|H<1>,3|C<3>} +M9A C21 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{1|C<2>,1|F<1>,1|H<1>,1|O<2>,2|C<3>} +M9A C22 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +M9A N N(CC[6a]) +M9A C C(C[6a]C[6a]2)(N) +M9A O O(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2) +M9A F F(C[6a]C[6a]2) +M9A H1 H(C[6a]C[6a]2) +M9A H2 H(N[6a]C[6a]2) +M9A H3 H(C[6a]C[6a,6a]C[6a]) +M9A H4 H(C[6a]C[6a]2) +M9A H5 H(C[6a]C[6a]2) +M9A H6 H(C[6a]C[6a]2) +M9A H7 H(C[6a]C[6a]2) +M9A H8 H(CCHO) +M9A H9 H(CCHO) +M9A H10 H(CN[6a]CH) +M9A H11 H(CN[6a]CH) +M9A H12 H(C[6a]C[6a]N[6a]) +M9A H13 H(C[6a]C[6a]2) +M9A H14 H(C[6a]C[6a]2) +M9A H15 H(C[6a]C[6a,6a]C[6a]) +M9A H16 H(C[6a]C[6a,6a]C[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -M9A C8 C9 SINGLE y 1.373 0.0107 1.373 0.0107 -M9A C9 C10 DOUBLE y 1.390 0.0100 1.390 0.0100 -M9A C7 C8 DOUBLE y 1.390 0.0100 1.390 0.0100 -M9A C10 C11 SINGLE y 1.386 0.0100 1.386 0.0100 -M9A C6 C7 SINGLE y 1.372 0.0100 1.372 0.0100 -M9A C6 C11 DOUBLE y 1.392 0.0100 1.392 0.0100 -M9A O1 C11 SINGLE n 1.367 0.0100 1.367 0.0100 -M9A O3 C17 DOUBLE n 1.222 0.0104 1.222 0.0104 -M9A O1 C12 SINGLE n 1.427 0.0103 1.427 0.0103 -M9A C12 C13 SINGLE n 1.504 0.0170 1.504 0.0170 -M9A C6 O SINGLE n 1.393 0.0126 1.393 0.0126 -M9A N2 C17 SINGLE y 1.373 0.0104 1.373 0.0104 -M9A N1 C17 SINGLE y 1.383 0.0100 1.383 0.0100 -M9A N1 C13 SINGLE n 1.471 0.0138 1.471 0.0138 -M9A N2 C16 SINGLE y 1.381 0.0100 1.381 0.0100 -M9A C5 O SINGLE n 1.385 0.0153 1.385 0.0153 -M9A N1 C14 SINGLE y 1.367 0.0110 1.367 0.0110 -M9A C5 C18 DOUBLE y 1.366 0.0102 1.366 0.0102 -M9A C18 C19 SINGLE y 1.373 0.0103 1.373 0.0103 -M9A C4 C5 SINGLE y 1.417 0.0120 1.417 0.0120 -M9A O2 C16 DOUBLE n 1.231 0.0100 1.231 0.0100 -M9A C15 C16 SINGLE y 1.434 0.0100 1.434 0.0100 -M9A C14 C15 DOUBLE y 1.343 0.0119 1.343 0.0119 -M9A C19 F SINGLE n 1.361 0.0100 1.361 0.0100 -M9A C19 C20 DOUBLE y 1.354 0.0100 1.354 0.0100 -M9A C3 C4 DOUBLE y 1.415 0.0122 1.415 0.0122 -M9A C4 C21 SINGLE y 1.417 0.0100 1.417 0.0100 -M9A C2 C3 SINGLE y 1.366 0.0125 1.366 0.0125 -M9A C20 C21 SINGLE y 1.415 0.0105 1.415 0.0105 -M9A C21 C22 DOUBLE y 1.415 0.0115 1.415 0.0115 -M9A C1 C2 DOUBLE y 1.399 0.0124 1.399 0.0124 -M9A C1 C22 SINGLE y 1.378 0.0100 1.378 0.0100 -M9A C1 C SINGLE n 1.440 0.0102 1.440 0.0102 -M9A N C TRIPLE n 1.149 0.0200 1.149 0.0200 -M9A C2 H1 SINGLE n 1.082 0.0130 0.945 0.0184 -M9A N2 H2 SINGLE n 1.016 0.0100 0.889 0.0200 -M9A C3 H3 SINGLE n 1.082 0.0130 0.943 0.0175 -M9A C7 H4 SINGLE n 1.082 0.0130 0.942 0.0174 -M9A C8 H5 SINGLE n 1.082 0.0130 0.943 0.0183 -M9A C9 H6 SINGLE n 1.082 0.0130 0.943 0.0183 -M9A C10 H7 SINGLE n 1.082 0.0130 0.942 0.0174 -M9A C12 H8 SINGLE n 1.089 0.0100 0.990 0.0100 -M9A C12 H9 SINGLE n 1.089 0.0100 0.990 0.0100 -M9A C13 H10 SINGLE n 1.089 0.0100 0.983 0.0100 -M9A C13 H11 SINGLE n 1.089 0.0100 0.983 0.0100 -M9A C14 H12 SINGLE n 1.082 0.0130 0.933 0.0100 -M9A C15 H13 SINGLE n 1.082 0.0130 0.935 0.0100 -M9A C18 H14 SINGLE n 1.082 0.0130 0.943 0.0168 -M9A C20 H15 SINGLE n 1.082 0.0130 0.943 0.0200 -M9A C22 H16 SINGLE n 1.082 0.0130 0.945 0.0162 +M9A C8 C9 SINGLE y 1.371 0.0139 1.371 0.0139 +M9A C9 C10 DOUBLE y 1.389 0.0128 1.389 0.0128 +M9A C7 C8 DOUBLE y 1.389 0.0128 1.389 0.0128 +M9A C10 C11 SINGLE y 1.386 0.0102 1.386 0.0102 +M9A C6 C7 SINGLE y 1.373 0.0138 1.373 0.0138 +M9A C6 C11 DOUBLE y 1.391 0.0100 1.391 0.0100 +M9A O1 C11 SINGLE n 1.366 0.0103 1.366 0.0103 +M9A O3 C17 DOUBLE n 1.221 0.0110 1.221 0.0110 +M9A O1 C12 SINGLE n 1.431 0.0120 1.431 0.0120 +M9A C12 C13 SINGLE n 1.508 0.0133 1.508 0.0133 +M9A C6 O SINGLE n 1.386 0.0185 1.386 0.0185 +M9A N2 C17 SINGLE y 1.375 0.0100 1.375 0.0100 +M9A N1 C17 SINGLE y 1.381 0.0163 1.381 0.0163 +M9A N1 C13 SINGLE n 1.472 0.0100 1.472 0.0100 +M9A N2 C16 SINGLE y 1.382 0.0100 1.382 0.0100 +M9A C5 O SINGLE n 1.393 0.0153 1.393 0.0153 +M9A N1 C14 SINGLE y 1.364 0.0100 1.364 0.0100 +M9A C5 C18 DOUBLE y 1.366 0.0100 1.366 0.0100 +M9A C18 C19 SINGLE y 1.373 0.0119 1.373 0.0119 +M9A C4 C5 SINGLE y 1.410 0.0150 1.410 0.0150 +M9A O2 C16 DOUBLE n 1.233 0.0100 1.233 0.0100 +M9A C15 C16 SINGLE y 1.435 0.0100 1.435 0.0100 +M9A C14 C15 DOUBLE y 1.327 0.0100 1.327 0.0100 +M9A C19 F SINGLE n 1.359 0.0100 1.359 0.0100 +M9A C19 C20 DOUBLE y 1.355 0.0100 1.355 0.0100 +M9A C3 C4 DOUBLE y 1.416 0.0110 1.416 0.0110 +M9A C4 C21 SINGLE y 1.418 0.0100 1.418 0.0100 +M9A C2 C3 SINGLE y 1.364 0.0100 1.364 0.0100 +M9A C20 C21 SINGLE y 1.420 0.0100 1.420 0.0100 +M9A C21 C22 DOUBLE y 1.413 0.0100 1.413 0.0100 +M9A C1 C2 DOUBLE y 1.414 0.0100 1.414 0.0100 +M9A C1 C22 SINGLE y 1.368 0.0100 1.368 0.0100 +M9A C1 C SINGLE n 1.443 0.0100 1.443 0.0100 +M9A N C TRIPLE n 1.143 0.0104 1.143 0.0104 +M9A C2 H1 SINGLE n 1.085 0.0150 0.944 0.0182 +M9A N2 H2 SINGLE n 1.013 0.0120 0.872 0.0200 +M9A C3 H3 SINGLE n 1.085 0.0150 0.943 0.0114 +M9A C7 H4 SINGLE n 1.085 0.0150 0.943 0.0190 +M9A C8 H5 SINGLE n 1.085 0.0150 0.944 0.0200 +M9A C9 H6 SINGLE n 1.085 0.0150 0.944 0.0200 +M9A C10 H7 SINGLE n 1.085 0.0150 0.943 0.0190 +M9A C12 H8 SINGLE n 1.092 0.0100 0.988 0.0100 +M9A C12 H9 SINGLE n 1.092 0.0100 0.988 0.0100 +M9A C13 H10 SINGLE n 1.092 0.0100 0.978 0.0135 +M9A C13 H11 SINGLE n 1.092 0.0100 0.978 0.0135 +M9A C14 H12 SINGLE n 1.085 0.0150 0.934 0.0100 +M9A C15 H13 SINGLE n 1.085 0.0150 0.939 0.0100 +M9A C18 H14 SINGLE n 1.085 0.0150 0.942 0.0173 +M9A C20 H15 SINGLE n 1.085 0.0150 0.938 0.0108 +M9A C22 H16 SINGLE n 1.085 0.0150 0.943 0.0157 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -135,87 +188,88 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -M9A C2 C1 C22 118.967 1.50 -M9A C2 C1 C 120.542 1.50 -M9A C22 C1 C 120.490 1.50 -M9A C17 N1 C13 118.165 1.50 -M9A C17 N1 C14 121.057 1.50 -M9A C13 N1 C14 120.778 1.50 -M9A C11 O1 C12 117.255 1.53 -M9A C3 C2 C1 120.912 1.50 -M9A C3 C2 H1 119.370 1.50 -M9A C1 C2 H1 119.718 1.50 -M9A C17 N2 C16 126.946 1.50 -M9A C17 N2 H2 115.970 1.50 -M9A C16 N2 H2 117.080 1.73 -M9A C4 C3 C2 120.764 1.50 -M9A C4 C3 H3 119.693 1.50 -M9A C2 C3 H3 119.542 1.50 -M9A C5 C4 C3 121.751 1.50 -M9A C5 C4 C21 118.844 1.50 -M9A C3 C4 C21 119.405 1.50 -M9A O C5 C18 123.164 2.15 -M9A O C5 C4 116.454 1.66 -M9A C18 C5 C4 120.382 1.50 -M9A C7 C6 C11 119.680 1.50 -M9A C7 C6 O 120.651 3.00 -M9A C11 C6 O 119.669 2.23 -M9A C8 C7 C6 119.955 1.50 -M9A C8 C7 H4 120.092 1.50 -M9A C6 C7 H4 119.953 1.50 -M9A C9 C8 C7 120.648 1.50 -M9A C9 C8 H5 119.861 1.50 -M9A C7 C8 H5 119.492 1.50 -M9A C8 C9 C10 120.648 1.50 -M9A C8 C9 H6 119.861 1.50 -M9A C10 C9 H6 119.492 1.50 -M9A C9 C10 C11 120.251 1.50 -M9A C9 C10 H7 120.019 1.50 -M9A C11 C10 H7 119.730 1.50 -M9A C10 C11 C6 118.818 1.50 -M9A C10 C11 O1 124.866 1.50 -M9A C6 C11 O1 116.316 2.33 -M9A O1 C12 C13 107.560 1.73 -M9A O1 C12 H8 109.991 1.50 -M9A O1 C12 H9 109.991 1.50 -M9A C13 C12 H8 109.619 1.50 -M9A C13 C12 H9 109.619 1.50 -M9A H8 C12 H9 108.319 1.50 -M9A C12 C13 N1 112.567 1.89 -M9A C12 C13 H10 109.062 1.50 -M9A C12 C13 H11 109.062 1.50 -M9A N1 C13 H10 108.980 1.50 -M9A N1 C13 H11 108.980 1.50 -M9A H10 C13 H11 107.833 1.50 -M9A N1 C14 C15 122.666 1.50 -M9A N1 C14 H12 118.649 1.50 -M9A C15 C14 H12 118.685 1.50 -M9A C16 C15 C14 119.971 1.50 -M9A C16 C15 H13 119.958 1.50 -M9A C14 C15 H13 120.072 1.50 -M9A N2 C16 O2 119.489 1.50 -M9A N2 C16 C15 114.483 1.50 -M9A O2 C16 C15 126.028 1.50 -M9A O3 C17 N2 122.187 1.50 -M9A O3 C17 N1 122.932 1.50 -M9A N2 C17 N1 114.881 1.50 -M9A C5 C18 C19 119.785 1.50 -M9A C5 C18 H14 119.666 1.50 -M9A C19 C18 H14 120.550 1.50 -M9A C18 C19 F 118.530 1.50 -M9A C18 C19 C20 122.426 1.50 -M9A F C19 C20 119.044 1.50 -M9A C19 C20 C21 119.607 1.50 -M9A C19 C20 H15 120.710 1.50 -M9A C21 C20 H15 119.684 1.50 -M9A C4 C21 C20 118.956 1.50 -M9A C4 C21 C22 119.271 1.50 -M9A C20 C21 C22 121.773 1.50 -M9A C21 C22 C1 120.680 1.50 -M9A C21 C22 H16 119.397 1.50 -M9A C1 C22 H16 119.923 1.50 -M9A C1 C N 177.968 1.50 -M9A C6 O C5 118.135 1.83 +M9A C2 C1 C22 120.288 1.50 +M9A C2 C1 C 119.438 1.50 +M9A C22 C1 C 120.273 1.50 +M9A C17 N1 C13 118.246 1.50 +M9A C17 N1 C14 121.008 1.50 +M9A C13 N1 C14 120.745 1.50 +M9A C11 O1 C12 117.353 2.02 +M9A C3 C2 C1 120.011 1.50 +M9A C3 C2 H1 119.745 1.50 +M9A C1 C2 H1 120.243 1.50 +M9A C17 N2 C16 126.957 1.50 +M9A C17 N2 H2 115.864 2.73 +M9A C16 N2 H2 117.183 3.00 +M9A C4 C3 C2 120.146 1.50 +M9A C4 C3 H3 120.021 1.50 +M9A C2 C3 H3 119.833 1.50 +M9A C5 C4 C3 123.035 1.94 +M9A C5 C4 C21 117.754 1.50 +M9A C3 C4 C21 119.211 1.50 +M9A O C5 C18 122.612 3.00 +M9A O C5 C4 116.588 2.87 +M9A C18 C5 C4 120.799 1.50 +M9A C7 C6 C11 120.885 1.50 +M9A C7 C6 O 120.179 3.00 +M9A C11 C6 O 118.936 3.00 +M9A C8 C7 C6 119.598 1.50 +M9A C8 C7 H4 120.249 1.50 +M9A C6 C7 H4 120.153 1.50 +M9A C9 C8 C7 120.473 1.50 +M9A C9 C8 H5 119.959 1.50 +M9A C7 C8 H5 119.569 1.50 +M9A C8 C9 C10 120.473 1.50 +M9A C8 C9 H6 119.959 1.50 +M9A C10 C9 H6 119.569 1.50 +M9A C9 C10 C11 120.069 1.50 +M9A C9 C10 H7 120.131 1.50 +M9A C11 C10 H7 119.799 1.50 +M9A C10 C11 C6 118.502 1.50 +M9A C10 C11 O1 125.009 2.84 +M9A C6 C11 O1 116.489 1.50 +M9A O1 C12 C13 106.136 1.50 +M9A O1 C12 H8 109.849 1.50 +M9A O1 C12 H9 109.849 1.50 +M9A C13 C12 H8 110.465 1.50 +M9A C13 C12 H9 110.465 1.50 +M9A H8 C12 H9 108.657 1.50 +M9A C12 C13 N1 112.456 2.03 +M9A C12 C13 H10 109.172 1.50 +M9A C12 C13 H11 109.172 1.50 +M9A N1 C13 H10 108.972 1.50 +M9A N1 C13 H11 108.972 1.50 +M9A H10 C13 H11 107.892 1.50 +M9A N1 C14 C15 122.741 1.50 +M9A N1 C14 H12 118.629 1.50 +M9A C15 C14 H12 118.630 1.50 +M9A C16 C15 C14 119.994 1.50 +M9A C16 C15 H13 119.928 1.50 +M9A C14 C15 H13 120.078 1.50 +M9A N2 C16 O2 119.668 1.50 +M9A N2 C16 C15 114.496 1.50 +M9A O2 C16 C15 125.836 1.50 +M9A O3 C17 N2 122.243 1.50 +M9A O3 C17 N1 122.959 1.50 +M9A N2 C17 N1 114.799 1.50 +M9A C5 C18 C19 120.320 1.61 +M9A C5 C18 H14 119.396 1.50 +M9A C19 C18 H14 120.284 1.50 +M9A C18 C19 F 118.252 1.50 +M9A C18 C19 C20 123.007 1.50 +M9A F C19 C20 118.741 1.50 +M9A C19 C20 C21 118.623 1.50 +M9A C19 C20 H15 121.016 1.50 +M9A C21 C20 H15 120.361 1.50 +M9A C4 C21 C20 119.498 1.50 +M9A C4 C21 C22 120.011 1.50 +M9A C20 C21 C22 120.492 1.50 +M9A C21 C22 C1 120.333 1.50 +M9A C21 C22 H16 119.456 1.50 +M9A C1 C22 H16 120.212 1.50 +M9A C1 C N 180.000 3.00 +M9A C6 O C5 117.700 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -226,102 +280,140 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -M9A const_91 C C1 C22 C21 180.000 10.0 2 -M9A other_tor_1 N C C1 C2 90.000 10.0 1 -M9A const_63 C C1 C2 C3 180.000 10.0 2 -M9A const_sp2_sp2_3 O C6 C7 C8 180.000 5.0 2 -M9A const_84 O1 C11 C6 O 0.000 10.0 2 -M9A sp2_sp2_3 C7 C6 O C5 180.000 5.0 2 -M9A const_sp2_sp2_5 C6 C7 C8 C9 0.000 5.0 2 -M9A const_sp2_sp2_9 C7 C8 C9 C10 0.000 5.0 2 -M9A const_13 C11 C10 C9 C8 0.000 10.0 2 -M9A const_18 C9 C10 C11 O1 180.000 10.0 2 -M9A sp3_sp3_4 O1 C12 C13 N1 180.000 10.0 3 -M9A const_37 N1 C14 C15 C16 0.000 10.0 2 -M9A const_34 C14 C15 C16 O2 180.000 10.0 2 -M9A sp2_sp3_2 C17 N1 C13 C12 -90.000 10.0 6 -M9A const_86 C15 C14 N1 C13 180.000 10.0 2 -M9A const_24 O3 C17 N1 C13 0.000 10.0 2 -M9A const_50 C5 C18 C19 F 180.000 10.0 2 -M9A const_55 F C19 C20 C21 180.000 10.0 2 -M9A const_57 C19 C20 C21 C4 0.000 10.0 2 -M9A const_77 C4 C21 C22 C1 0.000 10.0 2 -M9A sp2_sp2_1 C10 C11 O1 C12 180.000 5.0 2 -M9A sp3_sp3_1 C13 C12 O1 C11 180.000 10.0 3 -M9A const_65 C1 C2 C3 C4 0.000 10.0 2 -M9A const_31 O2 C16 N2 C17 180.000 10.0 2 -M9A const_27 O3 C17 N2 C16 180.000 10.0 2 -M9A const_70 C2 C3 C4 C5 180.000 10.0 2 -M9A const_73 C20 C21 C4 C5 0.000 10.0 2 -M9A const_44 C3 C4 C5 O 0.000 10.0 2 -M9A const_46 C19 C18 C5 O 180.000 10.0 2 -M9A sp2_sp2_5 C18 C5 O C6 180.000 5.0 2 +M9A const_0 C C1 C22 C21 180.000 0.0 1 +M9A const_1 C C1 C2 C3 180.000 0.0 1 +M9A const_2 O C6 C7 C8 180.000 0.0 1 +M9A const_3 O1 C11 C6 O 0.000 0.0 1 +M9A sp2_sp2_1 C7 C6 O C5 180.000 5.0 2 +M9A const_4 C6 C7 C8 C9 0.000 0.0 1 +M9A const_5 C7 C8 C9 C10 0.000 0.0 1 +M9A const_6 C11 C10 C9 C8 0.000 0.0 1 +M9A const_7 C9 C10 C11 O1 180.000 0.0 1 +M9A sp3_sp3_1 O1 C12 C13 N1 180.000 10.0 3 +M9A const_8 N1 C14 C15 C16 0.000 0.0 1 +M9A const_9 C14 C15 C16 O2 180.000 0.0 1 +M9A sp2_sp3_1 C17 N1 C13 C12 -90.000 20.0 6 +M9A const_10 C15 C14 N1 C13 180.000 0.0 1 +M9A const_11 O3 C17 N1 C13 0.000 0.0 1 +M9A const_12 C5 C18 C19 F 180.000 0.0 1 +M9A const_13 F C19 C20 C21 180.000 0.0 1 +M9A const_14 C19 C20 C21 C4 0.000 0.0 1 +M9A const_15 C4 C21 C22 C1 0.000 0.0 1 +M9A sp2_sp2_2 C10 C11 O1 C12 180.000 5.0 2 +M9A sp2_sp3_2 C13 C12 O1 C11 180.000 20.0 3 +M9A const_16 C1 C2 C3 C4 0.000 0.0 1 +M9A const_17 O2 C16 N2 C17 180.000 0.0 1 +M9A const_18 O3 C17 N2 C16 180.000 0.0 1 +M9A const_19 C2 C3 C4 C5 180.000 0.0 1 +M9A const_20 C20 C21 C4 C5 0.000 0.0 1 +M9A const_21 C3 C4 C5 O 0.000 0.0 1 +M9A const_22 C19 C18 C5 O 180.000 0.0 1 +M9A sp2_sp2_3 C18 C5 O C6 180.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -M9A plan-1 C 0.020 -M9A plan-1 C1 0.020 -M9A plan-1 C18 0.020 -M9A plan-1 C19 0.020 -M9A plan-1 C2 0.020 -M9A plan-1 C20 0.020 -M9A plan-1 C21 0.020 -M9A plan-1 C22 0.020 -M9A plan-1 C3 0.020 -M9A plan-1 C4 0.020 -M9A plan-1 C5 0.020 -M9A plan-1 F 0.020 -M9A plan-1 H1 0.020 -M9A plan-1 H14 0.020 -M9A plan-1 H15 0.020 -M9A plan-1 H16 0.020 -M9A plan-1 H3 0.020 -M9A plan-1 O 0.020 -M9A plan-2 C10 0.020 -M9A plan-2 C11 0.020 -M9A plan-2 C6 0.020 -M9A plan-2 C7 0.020 -M9A plan-2 C8 0.020 -M9A plan-2 C9 0.020 -M9A plan-2 H4 0.020 -M9A plan-2 H5 0.020 -M9A plan-2 H6 0.020 -M9A plan-2 H7 0.020 -M9A plan-2 O 0.020 -M9A plan-2 O1 0.020 -M9A plan-3 C13 0.020 -M9A plan-3 C14 0.020 -M9A plan-3 C15 0.020 -M9A plan-3 C16 0.020 -M9A plan-3 C17 0.020 -M9A plan-3 H12 0.020 -M9A plan-3 H13 0.020 -M9A plan-3 H2 0.020 -M9A plan-3 N1 0.020 -M9A plan-3 N2 0.020 -M9A plan-3 O2 0.020 -M9A plan-3 O3 0.020 +M9A plan-1 C 0.020 +M9A plan-1 C1 0.020 +M9A plan-1 C2 0.020 +M9A plan-1 C20 0.020 +M9A plan-1 C21 0.020 +M9A plan-1 C22 0.020 +M9A plan-1 C3 0.020 +M9A plan-1 C4 0.020 +M9A plan-1 C5 0.020 +M9A plan-1 H1 0.020 +M9A plan-1 H16 0.020 +M9A plan-1 H3 0.020 +M9A plan-2 C10 0.020 +M9A plan-2 C11 0.020 +M9A plan-2 C6 0.020 +M9A plan-2 C7 0.020 +M9A plan-2 C8 0.020 +M9A plan-2 C9 0.020 +M9A plan-2 H4 0.020 +M9A plan-2 H5 0.020 +M9A plan-2 H6 0.020 +M9A plan-2 H7 0.020 +M9A plan-2 O 0.020 +M9A plan-2 O1 0.020 +M9A plan-3 C13 0.020 +M9A plan-3 C14 0.020 +M9A plan-3 C15 0.020 +M9A plan-3 C16 0.020 +M9A plan-3 C17 0.020 +M9A plan-3 H12 0.020 +M9A plan-3 H13 0.020 +M9A plan-3 H2 0.020 +M9A plan-3 N1 0.020 +M9A plan-3 N2 0.020 +M9A plan-3 O2 0.020 +M9A plan-3 O3 0.020 +M9A plan-4 C18 0.020 +M9A plan-4 C19 0.020 +M9A plan-4 C20 0.020 +M9A plan-4 C21 0.020 +M9A plan-4 C22 0.020 +M9A plan-4 C3 0.020 +M9A plan-4 C4 0.020 +M9A plan-4 C5 0.020 +M9A plan-4 F 0.020 +M9A plan-4 H14 0.020 +M9A plan-4 H15 0.020 +M9A plan-4 O 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +M9A ring-1 C1 YES +M9A ring-1 C2 YES +M9A ring-1 C3 YES +M9A ring-1 C4 YES +M9A ring-1 C21 YES +M9A ring-1 C22 YES +M9A ring-2 C6 YES +M9A ring-2 C7 YES +M9A ring-2 C8 YES +M9A ring-2 C9 YES +M9A ring-2 C10 YES +M9A ring-2 C11 YES +M9A ring-3 N1 YES +M9A ring-3 N2 YES +M9A ring-3 C14 YES +M9A ring-3 C15 YES +M9A ring-3 C16 YES +M9A ring-3 C17 YES +M9A ring-4 C4 YES +M9A ring-4 C5 YES +M9A ring-4 C18 YES +M9A ring-4 C19 YES +M9A ring-4 C20 YES +M9A ring-4 C21 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -M9A SMILES ACDLabs 12.01 c4(C#N)ccc1c(cc(cc1Oc3ccccc3OCCN2C=CC(NC2=O)=O)F)c4 -M9A InChI InChI 1.03 InChI=1S/C23H16FN3O4/c24-17-12-16-11-15(14-25)5-6-18(16)21(13-17)31-20-4-2-1-3-19(20)30-10-9-27-8-7-22(28)26-23(27)29/h1-8,11-13H,9-10H2,(H,26,28,29) -M9A InChIKey InChI 1.03 CZZSYVLCOGCXLL-UHFFFAOYSA-N -M9A SMILES_CANONICAL CACTVS 3.385 Fc1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c4ccc(cc4c1)C#N -M9A SMILES CACTVS 3.385 Fc1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c4ccc(cc4c1)C#N -M9A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3cc(cc4c3ccc(c4)C#N)F -M9A SMILES "OpenEye OEToolkits" 2.0.7 c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3cc(cc4c3ccc(c4)C#N)F +M9A SMILES ACDLabs 12.01 "c4(C#N)ccc1c(cc(cc1Oc3ccccc3OCCN2C=CC(NC2=O)=O)F)c4" +M9A InChI InChI 1.03 "InChI=1S/C23H16FN3O4/c24-17-12-16-11-15(14-25)5-6-18(16)21(13-17)31-20-4-2-1-3-19(20)30-10-9-27-8-7-22(28)26-23(27)29/h1-8,11-13H,9-10H2,(H,26,28,29)" +M9A InChIKey InChI 1.03 CZZSYVLCOGCXLL-UHFFFAOYSA-N +M9A SMILES_CANONICAL CACTVS 3.385 "Fc1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c4ccc(cc4c1)C#N" +M9A SMILES CACTVS 3.385 "Fc1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c4ccc(cc4c1)C#N" +M9A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3cc(cc4c3ccc(c4)C#N)F" +M9A SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3cc(cc4c3ccc(c4)C#N)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -M9A acedrg 243 "dictionary generator" -M9A acedrg_database 11 "data source" -M9A rdkit 2017.03.2 "Chemoinformatics tool" -M9A refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +M9A acedrg 326 "dictionary generator" +M9A acedrg_database 12 "data source" +M9A rdkit 2023.03.3 "Chemoinformatics tool" +M9A servalcat 0.4.120 'optimization tool' diff --git a/m/M9J.cif b/m/M9J.cif index 4b8d403e4..ef007fca4 100644 --- a/m/M9J.cif +++ b/m/M9J.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,205 +7,297 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -M9J M9J N-(cyclobutylmethyl)-3-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-2-(1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indol-5-yl)-1,3-thiazol-4-yl}prop-2-yn-1-amine NON-POLYMER 85 40 . -# +M9J M9J "N-(cyclobutylmethyl)-3-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-2-(1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indol-5-yl)-1,3-thiazol-4-yl}prop-2-yn-1-amine" NON-POLYMER 85 40 . + data_comp_M9J -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -M9J C33 C CH2 0 -26.507 -51.984 -48.027 -M9J C32 C CH2 0 -25.675 -52.205 -46.761 -M9J C31 C CH2 0 -26.464 -52.947 -45.693 -M9J C30 C CH2 0 -27.089 -54.220 -46.240 -M9J C29 C CH2 0 -27.891 -53.942 -47.513 -M9J C4 C CT 0 -27.049 -53.294 -48.644 -M9J N N NT 0 -27.873 -53.002 -49.832 -M9J C3 C CH2 0 -27.263 -52.461 -51.062 -M9J C2 C CH2 0 -28.444 -52.172 -51.947 -M9J C1 C CH2 0 -29.466 -51.636 -50.980 -M9J C C CH2 0 -29.221 -52.412 -49.695 -M9J C5 C CR5 0 -25.957 -54.224 -49.123 -M9J S S S2 0 -26.225 -55.875 -49.276 -M9J C15 C CR5 0 -24.726 -56.328 -49.856 -M9J N2 N NRD5 0 -23.941 -55.215 -49.976 -M9J C6 C CR5 0 -24.615 -54.056 -49.584 -M9J C7 C CSP 0 -23.912 -52.818 -49.663 -M9J C8 C CSP 0 -23.275 -51.812 -49.723 -M9J C9 C CH2 0 -22.438 -50.610 -49.732 -M9J N1 N NT1 0 -22.727 -49.732 -48.587 -M9J C10 C CH2 0 -21.865 -48.549 -48.503 -M9J C11 C CH1 0 -22.346 -47.458 -49.444 -M9J C14 C CH2 0 -21.638 -46.100 -49.356 -M9J C13 C CH2 0 -22.860 -45.536 -48.641 -M9J C12 C CH2 0 -23.662 -46.754 -49.087 -M9J C16 C CR6 0 -24.321 -57.695 -50.178 -M9J C28 C CR16 0 -25.260 -58.626 -50.640 -M9J C27 C CR56 0 -24.849 -59.924 -50.946 -M9J C19 C CR56 0 -23.490 -60.270 -50.787 -M9J C18 C CR16 0 -22.548 -59.347 -50.331 -M9J C17 C CR16 0 -22.979 -58.067 -50.033 -M9J C26 C CR15 0 -25.509 -61.101 -51.423 -M9J C25 C CR15 0 -24.571 -62.079 -51.533 -M9J N3 N NR5 0 -23.343 -61.593 -51.149 -M9J C20 C CH2 0 -22.103 -62.365 -51.145 -M9J C21 C CH1 0 -21.777 -62.982 -49.778 -M9J C24 C CH2 0 -21.116 -62.021 -48.782 -M9J C23 C CH2 0 -20.375 -62.936 -47.816 -M9J C22 C CH2 0 -19.986 -64.154 -48.653 -M9J N4 N NT1 0 -20.800 -64.086 -49.873 -M9J H1 H H 0 -27.268 -51.409 -47.804 -M9J H2 H H 0 -25.969 -51.511 -48.691 -M9J H3 H H 0 -24.869 -52.714 -46.981 -M9J H4 H H 0 -25.393 -51.337 -46.407 -M9J H5 H H 0 -27.171 -52.362 -45.347 -M9J H6 H H 0 -25.867 -53.173 -44.948 -M9J H7 H H 0 -27.683 -54.603 -45.563 -M9J H8 H H 0 -26.385 -54.875 -46.425 -M9J H9 H H 0 -28.622 -53.335 -47.281 -M9J H10 H H 0 -28.293 -54.773 -47.838 -M9J H12 H H 0 -26.759 -51.646 -50.878 -M9J H13 H H 0 -26.671 -53.113 -51.484 -M9J H14 H H 0 -28.766 -52.986 -52.384 -M9J H15 H H 0 -28.221 -51.507 -52.628 -M9J H16 H H 0 -30.373 -51.789 -51.313 -M9J H17 H H 0 -29.338 -50.676 -50.838 -M9J H18 H H 0 -29.265 -51.814 -48.925 -M9J H19 H H 0 -29.892 -53.113 -49.584 -M9J H20 H H 0 -22.590 -50.114 -50.565 -M9J H21 H H 0 -21.492 -50.873 -49.705 -M9J H22 H H 0 -22.685 -50.168 -47.820 -M9J H24 H H 0 -20.942 -48.793 -48.730 -M9J H25 H H 0 -21.866 -48.208 -47.583 -M9J H26 H H 0 -22.376 -47.756 -50.395 -M9J H27 H H 0 -20.826 -46.111 -48.807 -M9J H28 H H 0 -21.461 -45.687 -50.228 -M9J H29 H H 0 -23.186 -44.683 -49.020 -M9J H30 H H 0 -22.752 -45.466 -47.661 -M9J H31 H H 0 -24.161 -47.188 -48.363 -M9J H32 H H 0 -24.244 -46.586 -49.857 -M9J H33 H H 0 -26.164 -58.376 -50.741 -M9J H34 H H 0 -21.646 -59.587 -50.229 -M9J H35 H H 0 -22.356 -57.440 -49.727 -M9J H36 H H 0 -26.423 -61.183 -51.624 -M9J H37 H H 0 -24.731 -62.948 -51.822 -M9J H38 H H 0 -21.369 -61.787 -51.411 -M9J H39 H H 0 -22.173 -63.078 -51.800 -M9J H40 H H 0 -22.622 -63.331 -49.395 -M9J H41 H H 0 -20.494 -61.417 -49.237 -M9J H42 H H 0 -21.791 -61.488 -48.312 -M9J H43 H H 0 -20.953 -63.197 -47.071 -M9J H44 H H 0 -19.579 -62.492 -47.459 -M9J H45 H H 0 -20.170 -64.983 -48.163 -M9J H46 H H 0 -19.030 -64.130 -48.874 -M9J H47 H H 0 -20.240 -63.947 -50.532 +M9J C33 C1 C CH2 0 -24.262 -52.647 -46.525 +M9J C32 C2 C CH2 0 -24.155 -53.653 -45.383 +M9J C31 C3 C CH2 0 -25.405 -53.636 -44.513 +M9J C30 C4 C CH2 0 -26.682 -53.838 -45.328 +M9J C29 C5 C CH2 0 -26.763 -52.956 -46.575 +M9J C4 C6 C CT 0 -25.485 -52.847 -47.469 +M9J N N1 N N30 0 -25.680 -51.685 -48.452 +M9J C3 C7 C CH2 0 -26.636 -51.770 -49.599 +M9J C2 C8 C CH2 0 -27.262 -50.398 -49.697 +M9J C1 C9 C CH2 0 -26.180 -49.474 -49.208 +M9J C C10 C CH2 0 -25.536 -50.244 -48.080 +M9J C5 C11 C CR5 0 -25.175 -54.056 -48.340 +M9J S S1 S S2 0 -25.995 -55.583 -48.281 +M9J C15 C12 C CR5 0 -25.055 -56.303 -49.546 +M9J N2 N2 N N20 0 -24.152 -55.452 -49.980 +M9J C6 C13 C CR5 0 -24.193 -54.231 -49.364 +M9J C7 C14 C CSP 0 -23.259 -53.256 -49.814 +M9J C8 C15 C CSP 0 -22.509 -52.403 -50.187 +M9J C9 C16 C CH2 0 -21.652 -51.291 -50.614 +M9J N1 N3 N N31 0 -22.399 -50.014 -50.584 +M9J C10 C17 C CH2 0 -21.623 -48.759 -50.511 +M9J C11 C18 C CH1 0 -22.486 -47.547 -50.184 +M9J C14 C19 C CH2 0 -21.839 -46.148 -50.217 +M9J C13 C20 C CH2 0 -22.509 -45.820 -48.870 +M9J C12 C21 C CH2 0 -22.883 -47.302 -48.711 +M9J C16 C22 C CR6 0 -25.203 -57.692 -50.024 +M9J C28 C23 C CR16 0 -26.292 -58.466 -49.663 +M9J C27 C24 C CR56 0 -26.409 -59.780 -50.131 +M9J C19 C25 C CR56 0 -25.415 -60.305 -50.979 +M9J C18 C26 C CR16 0 -24.315 -59.545 -51.361 +M9J C17 C27 C CR16 0 -24.227 -58.255 -50.891 +M9J C26 C28 C CR15 0 -27.373 -60.812 -49.946 +M9J C25 C29 C CR15 0 -26.962 -61.893 -50.652 +M9J N3 N4 N NH0 0 -25.773 -61.610 -51.290 +M9J C20 C30 C CH2 0 -25.051 -62.571 -52.134 +M9J C21 C31 C CH1 0 -24.132 -63.503 -51.328 +M9J C24 C32 C CH2 0 -22.885 -62.898 -50.674 +M9J C23 C33 C CH2 0 -21.938 -64.070 -50.476 +M9J C22 C34 C CH2 0 -22.385 -65.120 -51.448 +M9J N4 N5 N N31 0 -23.550 -64.567 -52.171 +M9J H1 H1 H H 0 -24.303 -51.748 -46.133 +M9J H2 H2 H H 0 -23.439 -52.691 -47.058 +M9J H3 H3 H H 0 -23.374 -53.434 -44.831 +M9J H4 H4 H H 0 -24.023 -54.554 -45.749 +M9J H5 H5 H H 0 -25.458 -52.778 -44.037 +M9J H6 H6 H H 0 -25.337 -54.348 -43.839 +M9J H7 H7 H H 0 -26.744 -54.778 -45.591 +M9J H8 H8 H H 0 -27.454 -53.643 -44.755 +M9J H9 H9 H H 0 -27.501 -53.287 -47.133 +M9J H10 H10 H H 0 -27.011 -52.052 -46.286 +M9J H12 H12 H H 0 -26.153 -51.997 -50.442 +M9J H13 H13 H H 0 -27.335 -52.463 -49.438 +M9J H14 H14 H H 0 -28.063 -50.334 -49.135 +M9J H15 H15 H H 0 -27.506 -50.191 -50.623 +M9J H16 H16 H H 0 -26.560 -48.632 -48.884 +M9J H17 H17 H H 0 -25.532 -49.280 -49.918 +M9J H18 H18 H H 0 -25.995 -50.052 -47.215 +M9J H19 H19 H H 0 -24.573 -49.995 -47.992 +M9J H20 H20 H H 0 -21.333 -51.458 -51.528 +M9J H21 H21 H H 0 -20.874 -51.235 -50.016 +M9J H22 H22 H H 0 -23.020 -50.047 -49.960 +M9J H24 H24 H H 0 -20.921 -48.844 -49.828 +M9J H25 H25 H H 0 -21.177 -48.608 -51.372 +M9J H26 H26 H H 0 -23.299 -47.549 -50.750 +M9J H27 H27 H H 0 -22.155 -45.582 -50.966 +M9J H28 H28 H H 0 -20.850 -46.158 -50.179 +M9J H29 H29 H H 0 -23.289 -45.217 -48.945 +M9J H30 H30 H H 0 -21.881 -45.492 -48.181 +M9J H31 H31 H H 0 -22.321 -47.788 -48.055 +M9J H32 H32 H H 0 -23.843 -47.454 -48.528 +M9J H33 H33 H H 0 -26.951 -58.113 -49.096 +M9J H34 H34 H H 0 -23.652 -59.896 -51.929 +M9J H35 H35 H H 0 -23.481 -57.741 -51.144 +M9J H36 H36 H H 0 -28.156 -60.755 -49.427 +M9J H37 H37 H H 0 -27.413 -62.710 -50.701 +M9J H38 H38 H H 0 -25.695 -63.111 -52.617 +M9J H39 H39 H H 0 -24.519 -62.091 -52.786 +M9J H40 H40 H H 0 -24.703 -63.919 -50.630 +M9J H41 H41 H H 0 -23.111 -62.483 -49.813 +M9J H42 H42 H H 0 -22.479 -62.217 -51.255 +M9J H43 H43 H H 0 -21.014 -63.802 -50.659 +M9J H44 H44 H H 0 -21.991 -64.406 -49.558 +M9J H45 H45 H H 0 -21.671 -65.333 -52.070 +M9J H46 H46 H H 0 -22.633 -65.933 -50.980 +M9J H47 H47 H H 0 -24.140 -65.201 -52.366 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +M9J C33 C[6](C[6]C[5a]C[6]N[5])(C[6]C[6]HH)(H)2{1|C<3>,1|S<2>,3|C<4>,4|H<1>} +M9J C32 C[6](C[6]C[6]HH)2(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>} +M9J C31 C[6](C[6]C[6]HH)2(H)2{1|C<4>,4|H<1>} +M9J C30 C[6](C[6]C[6]HH)2(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>} +M9J C29 C[6](C[6]C[5a]C[6]N[5])(C[6]C[6]HH)(H)2{1|C<3>,1|S<2>,3|C<4>,4|H<1>} +M9J C4 C[6](C[5a]C[5a]S[5a])(C[6]C[6]HH)2(N[5]C[5]2){1|C<2>,1|C<3>,1|N<2>,3|C<4>,8|H<1>} +M9J N N[5](C[6]C[5a]C[6]2)(C[5]C[5]HH)2{1|C<3>,1|S<2>,2|C<4>,8|H<1>} +M9J C3 C[5](N[5]C[5]C[6])(C[5]C[5]HH)(H)2{1|C<3>,2|C<4>,4|H<1>} +M9J C2 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<4>,2|H<1>} +M9J C1 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<4>,2|H<1>} +M9J C C[5](N[5]C[5]C[6])(C[5]C[5]HH)(H)2{1|C<3>,2|C<4>,4|H<1>} +M9J C5 C[5a](C[6]C[6]2N[5])(C[5a]N[5a]C)(S[5a]C[5a]){1|C<3>,4|C<4>,4|H<1>} +M9J S S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C[6]){1|C<2>,1|N<3>,2|C<3>,2|C<4>} +M9J C15 C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<2>,1|C<4>,2|C<3>,2|H<1>} +M9J N2 N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C){1|C<4>,2|C<3>} +M9J C6 C[5a](C[5a]S[5a]C[6])(N[5a]C[5a])(CC){1|C<3>,1|N<3>,2|C<4>} +M9J C7 C(C[5a]C[5a]N[5a])(CC) +M9J C8 C(CC[5a])(CHHN) +M9J C9 C(NCH)(CC)(H)2 +M9J N1 N(CC[4]HH)(CCHH)(H) +M9J C10 C(C[4]C[4]2H)(NCH)(H)2 +M9J C11 C[4](C[4]C[4]HH)2(CHHN)(H){2|H<1>} +M9J C14 C[4](C[4]C[4]CH)(C[4]C[4]HH)(H)2{2|H<1>} +M9J C13 C[4](C[4]C[4]HH)2(H)2{1|C<4>,1|H<1>} +M9J C12 C[4](C[4]C[4]CH)(C[4]C[4]HH)(H)2{2|H<1>} +M9J C16 C[6a](C[5a]N[5a]S[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,4|C<3>} +M9J C28 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[5a]C[6a])(H){1|N<2>,1|N<3>,1|S<2>,2|C<3>,2|H<1>} +M9J C27 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>} +M9J C19 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,4|H<1>} +M9J C18 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,4|C<3>} +M9J C17 C[6a](C[6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|S<2>} +M9J C26 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>} +M9J C25 C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>} +M9J N3 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[5]HH){2|C<3>,2|H<1>} +M9J C20 C(N[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(H)2 +M9J C21 C[5](C[5]C[5]HH)(N[5]C[5]H)(CN[5a]HH)(H){4|H<1>} +M9J C24 C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{3|H<1>} +M9J C23 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<4>,2|H<1>} +M9J C22 C[5](C[5]C[5]HH)(N[5]C[5]H)(H)2{1|C<4>,3|H<1>} +M9J N4 N[5](C[5]C[5]CH)(C[5]C[5]HH)(H){4|H<1>} +M9J H1 H(C[6]C[6]2H) +M9J H2 H(C[6]C[6]2H) +M9J H3 H(C[6]C[6]2H) +M9J H4 H(C[6]C[6]2H) +M9J H5 H(C[6]C[6]2H) +M9J H6 H(C[6]C[6]2H) +M9J H7 H(C[6]C[6]2H) +M9J H8 H(C[6]C[6]2H) +M9J H9 H(C[6]C[6]2H) +M9J H10 H(C[6]C[6]2H) +M9J H12 H(C[5]C[5]N[5]H) +M9J H13 H(C[5]C[5]N[5]H) +M9J H14 H(C[5]C[5]2H) +M9J H15 H(C[5]C[5]2H) +M9J H16 H(C[5]C[5]2H) +M9J H17 H(C[5]C[5]2H) +M9J H18 H(C[5]C[5]N[5]H) +M9J H19 H(C[5]C[5]N[5]H) +M9J H20 H(CCHN) +M9J H21 H(CCHN) +M9J H22 H(NCC) +M9J H24 H(CC[4]HN) +M9J H25 H(CC[4]HN) +M9J H26 H(C[4]C[4]2C) +M9J H27 H(C[4]C[4]2H) +M9J H28 H(C[4]C[4]2H) +M9J H29 H(C[4]C[4]2H) +M9J H30 H(C[4]C[4]2H) +M9J H31 H(C[4]C[4]2H) +M9J H32 H(C[4]C[4]2H) +M9J H33 H(C[6a]C[5a,6a]C[6a]) +M9J H34 H(C[6a]C[5a,6a]C[6a]) +M9J H35 H(C[6a]C[6a]2) +M9J H36 H(C[5a]C[5a,6a]C[5a]) +M9J H37 H(C[5a]C[5a]N[5a]) +M9J H38 H(CN[5a]C[5]H) +M9J H39 H(CN[5a]C[5]H) +M9J H40 H(C[5]C[5]N[5]C) +M9J H41 H(C[5]C[5]2H) +M9J H42 H(C[5]C[5]2H) +M9J H43 H(C[5]C[5]2H) +M9J H44 H(C[5]C[5]2H) +M9J H45 H(C[5]C[5]N[5]H) +M9J H46 H(C[5]C[5]N[5]H) +M9J H47 H(N[5]C[5]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -M9J C11 C14 SINGLE n 1.533 0.0156 1.533 0.0156 -M9J C14 C13 SINGLE n 1.526 0.0176 1.526 0.0176 -M9J C22 N4 SINGLE n 1.466 0.0121 1.466 0.0121 -M9J C23 C22 SINGLE n 1.524 0.0200 1.524 0.0200 -M9J C21 N4 SINGLE n 1.475 0.0100 1.475 0.0100 -M9J C20 C21 SINGLE n 1.534 0.0100 1.534 0.0100 -M9J N3 C20 SINGLE n 1.459 0.0140 1.459 0.0140 -M9J C18 C17 DOUBLE y 1.378 0.0100 1.378 0.0100 -M9J C19 C18 SINGLE y 1.392 0.0100 1.392 0.0100 -M9J C10 C11 SINGLE n 1.519 0.0100 1.519 0.0100 -M9J C11 C12 SINGLE n 1.533 0.0156 1.533 0.0156 -M9J C8 C9 SINGLE n 1.464 0.0133 1.464 0.0133 -M9J C9 N1 SINGLE n 1.469 0.0136 1.469 0.0136 -M9J N1 C10 SINGLE n 1.465 0.0114 1.465 0.0114 -M9J C13 C12 SINGLE n 1.526 0.0176 1.526 0.0176 -M9J C21 C24 SINGLE n 1.535 0.0123 1.535 0.0123 -M9J C16 C17 SINGLE y 1.393 0.0100 1.393 0.0100 -M9J C19 N3 SINGLE y 1.380 0.0115 1.380 0.0115 -M9J C25 N3 SINGLE y 1.372 0.0110 1.372 0.0110 -M9J C24 C23 SINGLE n 1.523 0.0139 1.523 0.0139 -M9J C27 C19 DOUBLE y 1.412 0.0100 1.412 0.0100 -M9J C7 C8 TRIPLE n 1.192 0.0100 1.192 0.0100 -M9J C6 C7 SINGLE n 1.425 0.0114 1.425 0.0114 -M9J C3 C2 SINGLE n 1.515 0.0199 1.515 0.0199 -M9J C2 C1 SINGLE n 1.518 0.0200 1.518 0.0200 -M9J N2 C6 SINGLE y 1.361 0.0200 1.361 0.0200 -M9J C15 N2 DOUBLE y 1.356 0.0200 1.356 0.0200 -M9J C26 C25 DOUBLE y 1.356 0.0149 1.356 0.0149 -M9J C15 C16 SINGLE n 1.458 0.0100 1.458 0.0100 -M9J C16 C28 DOUBLE y 1.393 0.0100 1.393 0.0100 -M9J C28 C27 SINGLE y 1.393 0.0100 1.393 0.0100 -M9J C27 C26 SINGLE y 1.431 0.0100 1.431 0.0100 -M9J N C3 SINGLE n 1.467 0.0122 1.467 0.0122 -M9J C5 C6 DOUBLE y 1.390 0.0200 1.390 0.0200 -M9J S C15 SINGLE y 1.695 0.0200 1.695 0.0200 -M9J C1 C SINGLE n 1.515 0.0199 1.515 0.0199 -M9J C5 S SINGLE y 1.695 0.0200 1.695 0.0200 -M9J C4 C5 SINGLE n 1.500 0.0100 1.500 0.0100 -M9J N C SINGLE n 1.467 0.0122 1.467 0.0122 -M9J C4 N SINGLE n 1.460 0.0119 1.460 0.0119 -M9J C33 C4 SINGLE n 1.541 0.0107 1.541 0.0107 -M9J C33 C32 SINGLE n 1.527 0.0100 1.527 0.0100 -M9J C29 C4 SINGLE n 1.541 0.0107 1.541 0.0107 -M9J C32 C31 SINGLE n 1.517 0.0130 1.517 0.0130 -M9J C30 C29 SINGLE n 1.527 0.0100 1.527 0.0100 -M9J C31 C30 SINGLE n 1.516 0.0136 1.516 0.0136 -M9J C33 H1 SINGLE n 1.089 0.0100 0.981 0.0170 -M9J C33 H2 SINGLE n 1.089 0.0100 0.981 0.0170 -M9J C32 H3 SINGLE n 1.089 0.0100 0.979 0.0114 -M9J C32 H4 SINGLE n 1.089 0.0100 0.979 0.0114 -M9J C31 H5 SINGLE n 1.089 0.0100 0.981 0.0138 -M9J C31 H6 SINGLE n 1.089 0.0100 0.981 0.0138 -M9J C30 H7 SINGLE n 1.089 0.0100 0.979 0.0114 -M9J C30 H8 SINGLE n 1.089 0.0100 0.979 0.0114 -M9J C29 H9 SINGLE n 1.089 0.0100 0.981 0.0170 -M9J C29 H10 SINGLE n 1.089 0.0100 0.981 0.0170 -M9J C3 H12 SINGLE n 1.089 0.0100 0.976 0.0100 -M9J C3 H13 SINGLE n 1.089 0.0100 0.976 0.0100 -M9J C2 H14 SINGLE n 1.089 0.0100 0.978 0.0105 -M9J C2 H15 SINGLE n 1.089 0.0100 0.978 0.0105 -M9J C1 H16 SINGLE n 1.089 0.0100 0.978 0.0105 -M9J C1 H17 SINGLE n 1.089 0.0100 0.978 0.0105 -M9J C H18 SINGLE n 1.089 0.0100 0.976 0.0100 -M9J C H19 SINGLE n 1.089 0.0100 0.976 0.0100 -M9J C9 H20 SINGLE n 1.089 0.0100 0.981 0.0131 -M9J C9 H21 SINGLE n 1.089 0.0100 0.981 0.0131 -M9J N1 H22 SINGLE n 1.036 0.0160 0.882 0.0200 -M9J C10 H24 SINGLE n 1.089 0.0100 0.981 0.0150 -M9J C10 H25 SINGLE n 1.089 0.0100 0.981 0.0150 -M9J C11 H26 SINGLE n 1.089 0.0100 0.997 0.0130 -M9J C14 H27 SINGLE n 1.089 0.0100 0.980 0.0107 -M9J C14 H28 SINGLE n 1.089 0.0100 0.980 0.0107 -M9J C13 H29 SINGLE n 1.089 0.0100 0.988 0.0100 -M9J C13 H30 SINGLE n 1.089 0.0100 0.988 0.0100 -M9J C12 H31 SINGLE n 1.089 0.0100 0.980 0.0107 -M9J C12 H32 SINGLE n 1.089 0.0100 0.980 0.0107 -M9J C28 H33 SINGLE n 1.082 0.0130 0.944 0.0180 -M9J C18 H34 SINGLE n 1.082 0.0130 0.939 0.0121 -M9J C17 H35 SINGLE n 1.082 0.0130 0.935 0.0100 -M9J C26 H36 SINGLE n 1.082 0.0130 0.939 0.0147 -M9J C25 H37 SINGLE n 1.082 0.0130 0.930 0.0100 -M9J C20 H38 SINGLE n 1.089 0.0100 0.971 0.0119 -M9J C20 H39 SINGLE n 1.089 0.0100 0.971 0.0119 -M9J C21 H40 SINGLE n 1.089 0.0100 0.990 0.0135 -M9J C24 H41 SINGLE n 1.089 0.0100 0.979 0.0105 -M9J C24 H42 SINGLE n 1.089 0.0100 0.979 0.0105 -M9J C23 H43 SINGLE n 1.089 0.0100 0.978 0.0105 -M9J C23 H44 SINGLE n 1.089 0.0100 0.978 0.0105 -M9J C22 H45 SINGLE n 1.089 0.0100 0.980 0.0107 -M9J C22 H46 SINGLE n 1.089 0.0100 0.980 0.0107 -M9J N4 H47 SINGLE n 1.036 0.0160 0.874 0.0200 +M9J C11 C14 SINGLE n 1.531 0.0200 1.531 0.0200 +M9J C14 C13 SINGLE n 1.534 0.0179 1.534 0.0179 +M9J C22 N4 SINGLE n 1.477 0.0100 1.477 0.0100 +M9J C23 C22 SINGLE n 1.497 0.0200 1.497 0.0200 +M9J C21 N4 SINGLE n 1.476 0.0143 1.476 0.0143 +M9J C20 C21 SINGLE n 1.534 0.0114 1.534 0.0114 +M9J N3 C20 SINGLE n 1.465 0.0133 1.465 0.0133 +M9J C18 C17 DOUBLE y 1.376 0.0105 1.376 0.0105 +M9J C19 C18 SINGLE y 1.391 0.0100 1.391 0.0100 +M9J C10 C11 SINGLE n 1.518 0.0100 1.518 0.0100 +M9J C11 C12 SINGLE n 1.531 0.0200 1.531 0.0200 +M9J C8 C9 SINGLE n 1.467 0.0100 1.467 0.0100 +M9J C9 N1 SINGLE n 1.469 0.0153 1.469 0.0153 +M9J N1 C10 SINGLE n 1.465 0.0150 1.465 0.0150 +M9J C13 C12 SINGLE n 1.534 0.0179 1.534 0.0179 +M9J C21 C24 SINGLE n 1.531 0.0135 1.531 0.0135 +M9J C16 C17 SINGLE y 1.411 0.0173 1.411 0.0173 +M9J C19 N3 SINGLE y 1.385 0.0106 1.385 0.0106 +M9J C25 N3 SINGLE y 1.377 0.0176 1.377 0.0176 +M9J C24 C23 SINGLE n 1.519 0.0195 1.519 0.0195 +M9J C27 C19 DOUBLE y 1.410 0.0100 1.410 0.0100 +M9J C7 C8 TRIPLE n 1.196 0.0100 1.196 0.0100 +M9J C6 C7 SINGLE n 1.423 0.0100 1.423 0.0100 +M9J C3 C2 SINGLE n 1.514 0.0200 1.514 0.0200 +M9J C2 C1 SINGLE n 1.518 0.0200 1.518 0.0200 +M9J N2 C6 SINGLE y 1.347 0.0200 1.347 0.0200 +M9J C15 N2 DOUBLE y 1.312 0.0200 1.312 0.0200 +M9J C26 C25 DOUBLE y 1.355 0.0117 1.355 0.0117 +M9J C15 C16 SINGLE n 1.468 0.0100 1.468 0.0100 +M9J C16 C28 DOUBLE y 1.372 0.0170 1.372 0.0170 +M9J C28 C27 SINGLE y 1.400 0.0111 1.400 0.0111 +M9J C27 C26 SINGLE y 1.425 0.0100 1.425 0.0100 +M9J N C3 SINGLE n 1.469 0.0148 1.469 0.0148 +M9J C5 C6 DOUBLE y 1.388 0.0200 1.388 0.0200 +M9J S C15 SINGLE y 1.737 0.0100 1.737 0.0100 +M9J C1 C SINGLE n 1.514 0.0200 1.514 0.0200 +M9J C5 S SINGLE y 1.733 0.0100 1.733 0.0100 +M9J C4 C5 SINGLE n 1.504 0.0108 1.504 0.0108 +M9J N C SINGLE n 1.469 0.0148 1.469 0.0148 +M9J C4 N SINGLE n 1.465 0.0184 1.465 0.0184 +M9J C33 C4 SINGLE n 1.543 0.0100 1.543 0.0100 +M9J C33 C32 SINGLE n 1.520 0.0100 1.520 0.0100 +M9J C29 C4 SINGLE n 1.543 0.0100 1.543 0.0100 +M9J C32 C31 SINGLE n 1.520 0.0108 1.520 0.0108 +M9J C30 C29 SINGLE n 1.520 0.0100 1.520 0.0100 +M9J C31 C30 SINGLE n 1.515 0.0198 1.515 0.0198 +M9J C33 H1 SINGLE n 1.092 0.0100 0.983 0.0200 +M9J C33 H2 SINGLE n 1.092 0.0100 0.983 0.0200 +M9J C32 H3 SINGLE n 1.092 0.0100 0.981 0.0200 +M9J C32 H4 SINGLE n 1.092 0.0100 0.981 0.0200 +M9J C31 H5 SINGLE n 1.092 0.0100 0.982 0.0143 +M9J C31 H6 SINGLE n 1.092 0.0100 0.982 0.0143 +M9J C30 H7 SINGLE n 1.092 0.0100 0.981 0.0200 +M9J C30 H8 SINGLE n 1.092 0.0100 0.981 0.0200 +M9J C29 H9 SINGLE n 1.092 0.0100 0.983 0.0200 +M9J C29 H10 SINGLE n 1.092 0.0100 0.983 0.0200 +M9J C3 H12 SINGLE n 1.092 0.0100 0.998 0.0200 +M9J C3 H13 SINGLE n 1.092 0.0100 0.998 0.0200 +M9J C2 H14 SINGLE n 1.092 0.0100 0.979 0.0200 +M9J C2 H15 SINGLE n 1.092 0.0100 0.979 0.0200 +M9J C1 H16 SINGLE n 1.092 0.0100 0.979 0.0200 +M9J C1 H17 SINGLE n 1.092 0.0100 0.979 0.0200 +M9J C H18 SINGLE n 1.092 0.0100 0.998 0.0200 +M9J C H19 SINGLE n 1.092 0.0100 0.998 0.0200 +M9J C9 H20 SINGLE n 1.092 0.0100 0.982 0.0153 +M9J C9 H21 SINGLE n 1.092 0.0100 0.982 0.0153 +M9J N1 H22 SINGLE n 1.018 0.0520 0.874 0.0200 +M9J C10 H24 SINGLE n 1.092 0.0100 0.981 0.0171 +M9J C10 H25 SINGLE n 1.092 0.0100 0.981 0.0171 +M9J C11 H26 SINGLE n 1.092 0.0100 0.987 0.0200 +M9J C14 H27 SINGLE n 1.092 0.0100 0.990 0.0100 +M9J C14 H28 SINGLE n 1.092 0.0100 0.990 0.0100 +M9J C13 H29 SINGLE n 1.092 0.0100 0.988 0.0100 +M9J C13 H30 SINGLE n 1.092 0.0100 0.988 0.0100 +M9J C12 H31 SINGLE n 1.092 0.0100 0.990 0.0100 +M9J C12 H32 SINGLE n 1.092 0.0100 0.990 0.0100 +M9J C28 H33 SINGLE n 1.085 0.0150 0.941 0.0159 +M9J C18 H34 SINGLE n 1.085 0.0150 0.941 0.0120 +M9J C17 H35 SINGLE n 1.085 0.0150 0.940 0.0101 +M9J C26 H36 SINGLE n 1.085 0.0150 0.941 0.0100 +M9J C25 H37 SINGLE n 1.085 0.0150 0.934 0.0100 +M9J C20 H38 SINGLE n 1.092 0.0100 0.969 0.0100 +M9J C20 H39 SINGLE n 1.092 0.0100 0.969 0.0100 +M9J C21 H40 SINGLE n 1.092 0.0100 0.991 0.0163 +M9J C24 H41 SINGLE n 1.092 0.0100 0.982 0.0160 +M9J C24 H42 SINGLE n 1.092 0.0100 0.982 0.0160 +M9J C23 H43 SINGLE n 1.092 0.0100 0.979 0.0200 +M9J C23 H44 SINGLE n 1.092 0.0100 0.979 0.0200 +M9J C22 H45 SINGLE n 1.092 0.0100 0.970 0.0200 +M9J C22 H46 SINGLE n 1.092 0.0100 0.970 0.0200 +M9J N4 H47 SINGLE n 1.018 0.0520 0.886 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -214,181 +305,182 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -M9J C4 C33 C32 112.928 1.50 -M9J C4 C33 H1 108.876 1.50 -M9J C4 C33 H2 108.876 1.50 -M9J C32 C33 H1 109.388 1.50 -M9J C32 C33 H2 109.388 1.50 -M9J H1 C33 H2 108.019 1.50 -M9J C33 C32 C31 111.169 1.50 -M9J C33 C32 H3 109.388 1.50 -M9J C33 C32 H4 109.388 1.50 -M9J C31 C32 H3 109.386 1.50 -M9J C31 C32 H4 109.386 1.50 -M9J H3 C32 H4 108.036 1.50 -M9J C32 C31 C30 111.038 1.50 -M9J C32 C31 H5 109.386 1.50 -M9J C32 C31 H6 109.386 1.50 -M9J C30 C31 H5 109.386 1.50 -M9J C30 C31 H6 109.386 1.50 -M9J H5 C31 H6 108.036 1.50 -M9J C29 C30 C31 111.169 1.50 -M9J C29 C30 H7 109.388 1.50 -M9J C29 C30 H8 109.388 1.50 -M9J C31 C30 H7 109.386 1.50 -M9J C31 C30 H8 109.386 1.50 -M9J H7 C30 H8 108.036 1.50 -M9J C4 C29 C30 112.928 1.50 -M9J C4 C29 H9 108.876 1.50 -M9J C4 C29 H10 108.876 1.50 -M9J C30 C29 H9 109.388 1.50 -M9J C30 C29 H10 109.388 1.50 -M9J H9 C29 H10 108.019 1.50 -M9J C5 C4 N 109.471 3.00 -M9J C5 C4 C33 111.427 1.75 -M9J C5 C4 C29 111.427 1.75 -M9J N C4 C33 112.383 2.26 -M9J N C4 C29 112.383 2.26 -M9J C33 C4 C29 108.510 1.50 -M9J C3 N C 107.765 2.89 -M9J C3 N C4 118.367 3.00 -M9J C N C4 118.367 3.00 -M9J C2 C3 N 103.824 1.50 -M9J C2 C3 H12 111.080 1.50 -M9J C2 C3 H13 111.080 1.50 -M9J N C3 H12 111.004 1.50 -M9J N C3 H13 111.004 1.50 -M9J H12 C3 H13 109.074 1.50 -M9J C3 C2 C1 104.173 1.82 -M9J C3 C2 H14 110.867 1.50 -M9J C3 C2 H15 110.867 1.50 -M9J C1 C2 H14 110.800 1.50 -M9J C1 C2 H15 110.800 1.50 -M9J H14 C2 H15 108.899 1.50 -M9J C2 C1 C 104.173 1.82 -M9J C2 C1 H16 110.800 1.50 -M9J C2 C1 H17 110.800 1.50 -M9J C C1 H16 110.867 1.50 -M9J C C1 H17 110.867 1.50 -M9J H16 C1 H17 108.899 1.50 -M9J C1 C N 103.824 1.50 -M9J C1 C H18 111.080 1.50 -M9J C1 C H19 111.080 1.50 -M9J N C H18 111.004 1.50 -M9J N C H19 111.004 1.50 -M9J H18 C H19 109.074 1.50 -M9J C6 C5 S 108.329 3.00 -M9J C6 C5 C4 130.401 3.00 -M9J S C5 C4 121.269 3.00 -M9J C15 S C5 108.329 3.00 -M9J N2 C15 C16 128.400 3.00 -M9J N2 C15 S 108.329 3.00 -M9J C16 C15 S 123.271 3.00 -M9J C6 N2 C15 105.946 1.50 -M9J C7 C6 N2 122.581 1.64 -M9J C7 C6 C5 128.354 2.48 -M9J N2 C6 C5 109.065 2.56 -M9J C8 C7 C6 177.524 1.50 -M9J C9 C8 C7 180.000 3.00 -M9J C8 C9 N1 111.850 1.90 -M9J C8 C9 H20 109.370 1.50 -M9J C8 C9 H21 109.370 1.50 -M9J N1 C9 H20 109.140 1.50 -M9J N1 C9 H21 109.140 1.50 -M9J H20 C9 H21 107.977 1.50 -M9J C9 N1 C10 112.615 2.70 -M9J C9 N1 H22 111.861 3.00 -M9J C10 N1 H22 108.898 3.00 -M9J C11 C10 N1 109.471 3.00 -M9J C11 C10 H24 109.099 1.98 -M9J C11 C10 H25 109.099 1.98 -M9J N1 C10 H24 109.366 1.50 -M9J N1 C10 H25 109.366 1.50 -M9J H24 C10 H25 107.642 1.62 -M9J C14 C11 C10 116.375 2.94 -M9J C14 C11 C12 88.325 1.50 -M9J C14 C11 H26 109.260 1.50 -M9J C10 C11 C12 116.375 2.94 -M9J C10 C11 H26 111.535 2.44 -M9J C12 C11 H26 109.260 1.50 -M9J C11 C14 C13 89.001 1.50 -M9J C11 C14 H27 113.819 1.50 -M9J C11 C14 H28 113.819 1.50 -M9J C13 C14 H27 113.877 1.50 -M9J C13 C14 H28 113.877 1.50 -M9J H27 C14 H28 110.670 1.50 -M9J C14 C13 C12 89.467 1.50 -M9J C14 C13 H29 113.763 1.50 -M9J C14 C13 H30 113.763 1.50 -M9J C12 C13 H29 113.763 1.50 -M9J C12 C13 H30 113.763 1.50 -M9J H29 C13 H30 110.794 1.50 -M9J C11 C12 C13 89.001 1.50 -M9J C11 C12 H31 113.819 1.50 -M9J C11 C12 H32 113.819 1.50 -M9J C13 C12 H31 113.877 1.50 -M9J C13 C12 H32 113.877 1.50 -M9J H31 C12 H32 110.670 1.50 -M9J C17 C16 C15 120.119 1.50 -M9J C17 C16 C28 119.762 1.64 -M9J C15 C16 C28 120.119 1.50 -M9J C16 C28 C27 119.596 1.58 -M9J C16 C28 H33 119.705 1.50 -M9J C27 C28 H33 120.699 1.50 -M9J C19 C27 C28 119.605 1.50 -M9J C19 C27 C26 106.590 1.50 -M9J C28 C27 C26 133.805 1.50 -M9J C18 C19 N3 129.673 1.50 -M9J C18 C19 C27 122.369 1.50 -M9J N3 C19 C27 107.957 1.50 -M9J C17 C18 C19 118.066 1.50 -M9J C17 C18 H34 120.911 1.50 -M9J C19 C18 H34 121.023 1.50 -M9J C18 C17 C16 120.602 1.50 -M9J C18 C17 H35 119.516 1.50 -M9J C16 C17 H35 119.882 1.50 -M9J C25 C26 C27 107.653 1.50 -M9J C25 C26 H36 126.126 1.50 -M9J C27 C26 H36 126.220 1.50 -M9J N3 C25 C26 109.459 1.50 -M9J N3 C25 H37 124.932 1.50 -M9J C26 C25 H37 125.609 1.50 -M9J C20 N3 C19 126.657 1.50 -M9J C20 N3 C25 125.003 1.85 -M9J C19 N3 C25 108.340 1.50 -M9J C21 C20 N3 112.896 1.50 -M9J C21 C20 H38 108.686 1.50 -M9J C21 C20 H39 108.686 1.50 -M9J N3 C20 H38 109.016 1.50 -M9J N3 C20 H39 109.016 1.50 -M9J H38 C20 H39 107.855 1.50 -M9J N4 C21 C20 111.633 2.37 -M9J N4 C21 C24 103.453 1.87 -M9J N4 C21 H40 108.836 1.79 -M9J C20 C21 C24 113.745 2.48 -M9J C20 C21 H40 106.994 2.93 -M9J C24 C21 H40 109.529 1.50 -M9J C21 C24 C23 104.634 1.50 -M9J C21 C24 H41 110.817 1.50 -M9J C21 C24 H42 110.817 1.50 -M9J C23 C24 H41 110.886 1.50 -M9J C23 C24 H42 110.886 1.50 -M9J H41 C24 H42 108.922 1.50 -M9J C22 C23 C24 104.503 1.95 -M9J C22 C23 H43 110.804 1.50 -M9J C22 C23 H44 110.804 1.50 -M9J C24 C23 H43 110.864 1.50 -M9J C24 C23 H44 110.864 1.50 -M9J H43 C23 H44 108.899 1.50 -M9J N4 C22 C23 105.071 2.33 -M9J N4 C22 H45 110.738 1.50 -M9J N4 C22 H46 110.738 1.50 -M9J C23 C22 H45 110.867 1.50 -M9J C23 C22 H46 110.867 1.50 -M9J H45 C22 H46 108.731 1.50 -M9J C22 N4 C21 109.056 3.00 -M9J C22 N4 H47 106.136 2.25 -M9J C21 N4 H47 110.078 2.70 +M9J C4 C33 C32 112.520 1.70 +M9J C4 C33 H1 109.018 1.50 +M9J C4 C33 H2 109.018 1.50 +M9J C32 C33 H1 109.375 1.50 +M9J C32 C33 H2 109.375 1.50 +M9J H1 C33 H2 108.004 1.50 +M9J C33 C32 C31 111.225 1.74 +M9J C33 C32 H3 109.375 1.50 +M9J C33 C32 H4 109.375 1.50 +M9J C31 C32 H3 109.360 1.50 +M9J C31 C32 H4 109.360 1.50 +M9J H3 C32 H4 108.037 1.50 +M9J C32 C31 C30 111.147 2.99 +M9J C32 C31 H5 109.360 1.50 +M9J C32 C31 H6 109.360 1.50 +M9J C30 C31 H5 109.360 1.50 +M9J C30 C31 H6 109.360 1.50 +M9J H5 C31 H6 108.037 1.50 +M9J C29 C30 C31 111.225 1.74 +M9J C29 C30 H7 109.375 1.50 +M9J C29 C30 H8 109.375 1.50 +M9J C31 C30 H7 109.360 1.50 +M9J C31 C30 H8 109.360 1.50 +M9J H7 C30 H8 108.037 1.50 +M9J C4 C29 C30 112.520 1.70 +M9J C4 C29 H9 109.018 1.50 +M9J C4 C29 H10 109.018 1.50 +M9J C30 C29 H9 109.375 1.50 +M9J C30 C29 H10 109.375 1.50 +M9J H9 C29 H10 108.004 1.50 +M9J C5 C4 N 111.267 3.00 +M9J C5 C4 C33 111.368 3.00 +M9J C5 C4 C29 111.368 3.00 +M9J N C4 C33 112.673 3.00 +M9J N C4 C29 112.673 3.00 +M9J C33 C4 C29 108.800 2.17 +M9J C3 N C 107.129 3.00 +M9J C3 N C4 116.439 3.00 +M9J C N C4 116.439 3.00 +M9J C2 C3 N 103.598 1.52 +M9J C2 C3 H12 111.040 1.50 +M9J C2 C3 H13 111.040 1.50 +M9J N C3 H12 111.037 1.50 +M9J N C3 H13 111.037 1.50 +M9J H12 C3 H13 109.005 1.50 +M9J C3 C2 C1 104.545 3.00 +M9J C3 C2 H14 110.825 1.50 +M9J C3 C2 H15 110.825 1.50 +M9J C1 C2 H14 110.771 1.50 +M9J C1 C2 H15 110.771 1.50 +M9J H14 C2 H15 108.871 1.50 +M9J C2 C1 C 104.545 3.00 +M9J C2 C1 H16 110.771 1.50 +M9J C2 C1 H17 110.771 1.50 +M9J C C1 H16 110.825 1.50 +M9J C C1 H17 110.825 1.50 +M9J H16 C1 H17 108.871 1.50 +M9J C1 C N 103.598 1.52 +M9J C1 C H18 111.040 1.50 +M9J C1 C H19 111.040 1.50 +M9J N C H18 111.037 1.50 +M9J N C H19 111.037 1.50 +M9J H18 C H19 109.005 1.50 +M9J C6 C5 S 108.827 3.00 +M9J C6 C5 C4 129.147 3.00 +M9J S C5 C4 122.026 2.03 +M9J C15 S C5 103.822 3.00 +M9J N2 C15 C16 124.406 1.50 +M9J N2 C15 S 112.585 1.50 +M9J C16 C15 S 123.008 1.89 +M9J C6 N2 C15 106.030 3.00 +M9J C7 C6 N2 123.743 3.00 +M9J C7 C6 C5 127.520 3.00 +M9J N2 C6 C5 108.737 3.00 +M9J C8 C7 C6 180.000 3.00 +M9J C9 C8 C7 180.000 3.00 +M9J C8 C9 N1 112.422 3.00 +M9J C8 C9 H20 109.212 1.50 +M9J C8 C9 H21 109.212 1.50 +M9J N1 C9 H20 109.059 1.56 +M9J N1 C9 H21 109.059 1.56 +M9J H20 C9 H21 108.247 1.97 +M9J C9 N1 C10 112.451 3.00 +M9J C9 N1 H22 111.478 3.00 +M9J C10 N1 H22 110.323 3.00 +M9J C11 C10 N1 111.403 3.00 +M9J C11 C10 H24 109.054 1.50 +M9J C11 C10 H25 109.054 1.50 +M9J N1 C10 H24 109.302 1.50 +M9J N1 C10 H25 109.302 1.50 +M9J H24 C10 H25 108.261 3.00 +M9J C14 C11 C10 117.775 1.50 +M9J C14 C11 C12 88.272 1.50 +M9J C14 C11 H26 109.268 1.50 +M9J C10 C11 C12 117.775 1.50 +M9J C10 C11 H26 110.094 1.50 +M9J C12 C11 H26 109.268 1.50 +M9J C11 C14 C13 88.499 1.50 +M9J C11 C14 H27 113.809 1.50 +M9J C11 C14 H28 113.809 1.50 +M9J C13 C14 H27 113.864 1.50 +M9J C13 C14 H28 113.864 1.50 +M9J H27 C14 H28 110.878 1.50 +M9J C14 C13 C12 88.638 1.50 +M9J C14 C13 H29 113.864 1.50 +M9J C14 C13 H30 113.864 1.50 +M9J C12 C13 H29 113.864 1.50 +M9J C12 C13 H30 113.864 1.50 +M9J H29 C13 H30 110.766 1.50 +M9J C11 C12 C13 88.499 1.50 +M9J C11 C12 H31 113.809 1.50 +M9J C11 C12 H32 113.809 1.50 +M9J C13 C12 H31 113.864 1.50 +M9J C13 C12 H32 113.864 1.50 +M9J H31 C12 H32 110.878 1.50 +M9J C17 C16 C15 120.518 1.87 +M9J C17 C16 C28 119.145 1.50 +M9J C15 C16 C28 120.337 2.15 +M9J C16 C28 C27 119.539 2.56 +M9J C16 C28 H33 119.894 1.50 +M9J C27 C28 H33 120.567 1.50 +M9J C19 C27 C28 119.365 1.50 +M9J C19 C27 C26 106.549 1.50 +M9J C28 C27 C26 134.086 3.00 +M9J C18 C19 N3 129.910 2.15 +M9J C18 C19 C27 122.196 1.50 +M9J N3 C19 C27 107.894 1.50 +M9J C17 C18 C19 117.961 1.50 +M9J C17 C18 H34 120.904 1.50 +M9J C19 C18 H34 121.136 1.50 +M9J C18 C17 C16 121.794 1.50 +M9J C18 C17 H35 118.703 1.50 +M9J C16 C17 H35 119.502 1.50 +M9J C25 C26 C27 107.717 1.50 +M9J C25 C26 H36 126.082 1.50 +M9J C27 C26 H36 126.201 1.50 +M9J N3 C25 C26 109.626 1.50 +M9J N3 C25 H37 124.893 1.50 +M9J C26 C25 H37 125.481 1.83 +M9J C20 N3 C19 126.616 2.29 +M9J C20 N3 C25 125.169 3.00 +M9J C19 N3 C25 108.214 1.50 +M9J C21 C20 N3 112.385 2.98 +M9J C21 C20 H38 108.887 1.50 +M9J C21 C20 H39 108.887 1.50 +M9J N3 C20 H38 109.063 1.50 +M9J N3 C20 H39 109.063 1.50 +M9J H38 C20 H39 107.932 1.50 +M9J N4 C21 C20 111.860 3.00 +M9J N4 C21 C24 103.465 3.00 +M9J N4 C21 H40 109.010 2.86 +M9J C20 C21 C24 116.765 2.42 +M9J C20 C21 H40 108.006 3.00 +M9J C24 C21 H40 109.579 1.81 +M9J C21 C24 C23 104.723 1.63 +M9J C21 C24 H41 110.787 1.50 +M9J C21 C24 H42 110.787 1.50 +M9J C23 C24 H41 110.891 1.59 +M9J C23 C24 H42 110.891 1.59 +M9J H41 C24 H42 108.880 2.25 +M9J C22 C23 C24 104.486 3.00 +M9J C22 C23 H43 110.795 1.50 +M9J C22 C23 H44 110.795 1.50 +M9J C24 C23 H43 110.897 1.50 +M9J C24 C23 H44 110.897 1.50 +M9J H43 C23 H44 108.871 1.50 +M9J N4 C22 C23 105.453 3.00 +M9J N4 C22 H45 110.682 1.50 +M9J N4 C22 H46 110.682 1.50 +M9J C23 C22 H45 110.755 1.50 +M9J C23 C22 H46 110.755 1.50 +M9J H45 C22 H46 108.734 1.82 +M9J C22 N4 C21 106.053 3.00 +M9J C22 N4 H47 111.803 3.00 +M9J C21 N4 H47 112.222 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -399,52 +491,50 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -M9J sp3_sp3_199 C31 C32 C33 C4 180.000 10.0 3 -M9J sp3_sp3_92 C32 C33 C4 C5 180.000 10.0 3 -M9J const_51 C6 C5 S C15 0.000 10.0 2 -M9J const_sp2_sp2_2 S C5 C6 C7 180.000 5.0 2 -M9J const_sp2_sp2_9 N2 C15 S C5 0.000 5.0 2 -M9J const_sp2_sp2_8 C16 C15 N2 C6 180.000 5.0 2 -M9J sp2_sp2_1 N2 C15 C16 C17 180.000 5.0 2 -M9J const_sp2_sp2_6 C7 C6 N2 C15 180.000 5.0 2 -M9J other_tor_2 C8 C7 C6 N2 90.000 10.0 1 -M9J other_tor_1 C6 C7 C8 C9 180.000 10.0 1 -M9J sp3_sp3_163 C7 C8 C9 N1 180.000 10.0 3 -M9J sp3_sp3_167 C8 C9 N1 C10 -60.000 10.0 3 -M9J sp3_sp3_172 C11 C10 N1 C9 180.000 10.0 3 -M9J sp3_sp3_127 C30 C31 C32 C33 60.000 10.0 3 -M9J sp3_sp3_146 N1 C10 C11 C14 -60.000 10.0 3 -M9J sp3_sp3_7 C10 C11 C14 C13 180.000 10.0 3 -M9J sp3_sp3_157 C10 C11 C12 C13 60.000 10.0 3 -M9J sp3_sp3_10 C12 C13 C14 C11 -60.000 10.0 3 -M9J sp3_sp3_19 C11 C12 C13 C14 60.000 10.0 3 -M9J const_43 C17 C16 C28 C27 0.000 10.0 2 -M9J const_13 C15 C16 C17 C18 180.000 10.0 2 -M9J const_27 C19 C27 C28 C16 0.000 10.0 2 -M9J const_23 C18 C19 C27 C28 0.000 10.0 2 -M9J const_47 C25 C26 C27 C19 0.000 10.0 2 -M9J const_20 C17 C18 C19 N3 180.000 10.0 2 -M9J const_34 C18 C19 N3 C20 0.000 10.0 2 -M9J const_15 C16 C17 C18 C19 0.000 10.0 2 -M9J sp3_sp3_118 C29 C30 C31 C32 -60.000 10.0 3 -M9J const_39 N3 C25 C26 C27 0.000 10.0 2 -M9J const_36 C26 C25 N3 C20 180.000 10.0 2 -M9J sp2_sp3_2 C19 N3 C20 C21 -90.000 10.0 6 -M9J sp3_sp3_136 N3 C20 C21 N4 180.000 10.0 3 -M9J sp3_sp3_181 C20 C21 C24 C23 60.000 10.0 3 -M9J sp3_sp3_63 C20 C21 N4 C22 -60.000 10.0 3 -M9J sp3_sp3_82 C22 C23 C24 C21 -60.000 10.0 3 -M9J sp3_sp3_73 N4 C22 C23 C24 60.000 10.0 3 -M9J sp3_sp3_67 C23 C22 N4 C21 -60.000 10.0 3 -M9J sp3_sp3_109 C4 C29 C30 C31 60.000 10.0 3 -M9J sp3_sp3_102 C30 C29 C4 C5 180.000 10.0 3 -M9J sp2_sp3_7 C6 C5 C4 N 150.000 10.0 6 -M9J sp3_sp3_196 C5 C4 N C3 180.000 10.0 3 -M9J sp3_sp3_187 C1 C N C3 180.000 10.0 3 -M9J sp3_sp3_28 C2 C3 N C 60.000 10.0 3 -M9J sp3_sp3_34 C1 C2 C3 N -60.000 10.0 3 -M9J sp3_sp3_43 C C1 C2 C3 60.000 10.0 3 -M9J sp3_sp3_52 N C C1 C2 -60.000 10.0 3 +M9J sp3_sp3_1 C31 C32 C33 C4 180.000 10.0 3 +M9J sp3_sp3_2 C32 C33 C4 C5 180.000 10.0 3 +M9J const_0 C6 C5 S C15 0.000 0.0 1 +M9J const_1 S C5 C6 C7 180.000 0.0 1 +M9J const_2 N2 C15 S C5 0.000 0.0 1 +M9J const_3 C16 C15 N2 C6 180.000 0.0 1 +M9J sp2_sp2_1 N2 C15 C16 C17 180.000 5.0 2 +M9J const_4 C7 C6 N2 C15 180.000 0.0 1 +M9J sp3_sp3_3 C8 C9 N1 C10 -60.000 10.0 3 +M9J sp3_sp3_4 C11 C10 N1 C9 180.000 10.0 3 +M9J sp3_sp3_5 C30 C31 C32 C33 60.000 10.0 3 +M9J sp3_sp3_6 N1 C10 C11 C14 -60.000 10.0 3 +M9J sp3_sp3_7 C10 C11 C14 C13 180.000 10.0 3 +M9J sp3_sp3_8 C10 C11 C12 C13 60.000 10.0 3 +M9J sp3_sp3_9 C12 C13 C14 C11 -60.000 10.0 3 +M9J sp3_sp3_10 C11 C12 C13 C14 60.000 10.0 3 +M9J const_5 C17 C16 C28 C27 0.000 0.0 1 +M9J const_6 C15 C16 C17 C18 180.000 0.0 1 +M9J const_7 C19 C27 C28 C16 0.000 0.0 1 +M9J const_8 C18 C19 C27 C28 0.000 0.0 1 +M9J const_9 C25 C26 C27 C19 0.000 0.0 1 +M9J const_10 C17 C18 C19 N3 180.000 0.0 1 +M9J const_11 C18 C19 N3 C20 0.000 0.0 1 +M9J const_12 C16 C17 C18 C19 0.000 0.0 1 +M9J sp3_sp3_11 C29 C30 C31 C32 -60.000 10.0 3 +M9J const_13 N3 C25 C26 C27 0.000 0.0 1 +M9J const_14 C26 C25 N3 C20 180.000 0.0 1 +M9J sp2_sp3_1 C19 N3 C20 C21 -90.000 20.0 6 +M9J sp3_sp3_12 N3 C20 C21 N4 180.000 10.0 3 +M9J sp3_sp3_13 C20 C21 C24 C23 60.000 10.0 3 +M9J sp3_sp3_14 C20 C21 N4 C22 -60.000 10.0 3 +M9J sp3_sp3_15 C22 C23 C24 C21 -60.000 10.0 3 +M9J sp3_sp3_16 N4 C22 C23 C24 60.000 10.0 3 +M9J sp3_sp3_17 C23 C22 N4 C21 -60.000 10.0 3 +M9J sp3_sp3_18 C4 C29 C30 C31 60.000 10.0 3 +M9J sp3_sp3_19 C30 C29 C4 C5 180.000 10.0 3 +M9J sp2_sp3_2 C6 C5 C4 N 150.000 20.0 6 +M9J sp3_sp3_20 C5 C4 N C3 180.000 10.0 3 +M9J sp3_sp3_21 C1 C N C3 180.000 10.0 3 +M9J sp3_sp3_22 C2 C3 N C 60.000 10.0 3 +M9J sp3_sp3_23 C1 C2 C3 N -60.000 10.0 3 +M9J sp3_sp3_24 C C1 C2 C3 60.000 10.0 3 +M9J sp3_sp3_25 N C C1 C2 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -453,60 +543,111 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -M9J chir_1 C4 N C5 C33 both -M9J chir_2 N C4 C3 C both -M9J chir_3 C11 C10 C14 C12 both -M9J chir_4 C21 N4 C20 C24 positive -M9J chir_5 N1 C9 C10 H22 both -M9J chir_6 N4 C21 C22 H47 both +M9J chir_1 C21 N4 C20 C24 positive +M9J chir_2 C4 N C5 C33 both +M9J chir_3 N C4 C3 C both +M9J chir_4 C11 C10 C14 C12 both +M9J chir_5 N1 C9 C10 H22 both +M9J chir_6 N4 C21 C22 H47 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -M9J plan-1 C15 0.020 -M9J plan-1 C16 0.020 -M9J plan-1 C17 0.020 -M9J plan-1 C18 0.020 -M9J plan-1 C19 0.020 -M9J plan-1 C20 0.020 -M9J plan-1 C25 0.020 -M9J plan-1 C26 0.020 -M9J plan-1 C27 0.020 -M9J plan-1 C28 0.020 -M9J plan-1 H33 0.020 -M9J plan-1 H34 0.020 -M9J plan-1 H35 0.020 -M9J plan-1 H36 0.020 -M9J plan-1 H37 0.020 -M9J plan-1 N3 0.020 -M9J plan-2 C15 0.020 -M9J plan-2 C16 0.020 -M9J plan-2 C4 0.020 -M9J plan-2 C5 0.020 -M9J plan-2 C6 0.020 -M9J plan-2 C7 0.020 -M9J plan-2 N2 0.020 -M9J plan-2 S 0.020 +M9J plan-1 C15 0.020 +M9J plan-1 C16 0.020 +M9J plan-1 C4 0.020 +M9J plan-1 C5 0.020 +M9J plan-1 C6 0.020 +M9J plan-1 C7 0.020 +M9J plan-1 N2 0.020 +M9J plan-1 S 0.020 +M9J plan-2 C15 0.020 +M9J plan-2 C16 0.020 +M9J plan-2 C17 0.020 +M9J plan-2 C18 0.020 +M9J plan-2 C19 0.020 +M9J plan-2 C26 0.020 +M9J plan-2 C27 0.020 +M9J plan-2 C28 0.020 +M9J plan-2 H33 0.020 +M9J plan-2 H34 0.020 +M9J plan-2 H35 0.020 +M9J plan-2 N3 0.020 +M9J plan-3 C18 0.020 +M9J plan-3 C19 0.020 +M9J plan-3 C20 0.020 +M9J plan-3 C25 0.020 +M9J plan-3 C26 0.020 +M9J plan-3 C27 0.020 +M9J plan-3 C28 0.020 +M9J plan-3 H36 0.020 +M9J plan-3 H37 0.020 +M9J plan-3 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +M9J ring-1 C33 NO +M9J ring-1 C32 NO +M9J ring-1 C31 NO +M9J ring-1 C30 NO +M9J ring-1 C29 NO +M9J ring-1 C4 NO +M9J ring-2 N NO +M9J ring-2 C3 NO +M9J ring-2 C2 NO +M9J ring-2 C1 NO +M9J ring-2 C NO +M9J ring-3 C5 YES +M9J ring-3 S YES +M9J ring-3 C15 YES +M9J ring-3 N2 YES +M9J ring-3 C6 YES +M9J ring-4 C11 NO +M9J ring-4 C14 NO +M9J ring-4 C13 NO +M9J ring-4 C12 NO +M9J ring-5 C16 YES +M9J ring-5 C28 YES +M9J ring-5 C27 YES +M9J ring-5 C19 YES +M9J ring-5 C18 YES +M9J ring-5 C17 YES +M9J ring-6 C27 YES +M9J ring-6 C19 YES +M9J ring-6 C26 YES +M9J ring-6 C25 YES +M9J ring-6 N3 YES +M9J ring-7 C21 NO +M9J ring-7 C24 NO +M9J ring-7 C23 NO +M9J ring-7 C22 NO +M9J ring-7 N4 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -M9J SMILES ACDLabs 12.01 C1C(CCCC1)(N2CCCC2)c3sc(nc3C#CCNCC4CCC4)c6cc5ccn(c5cc6)CC7CCCN7 -M9J InChI InChI 1.03 InChI=1S/C34H45N5S/c1-2-16-34(17-3-1,39-20-4-5-21-39)32-30(12-8-18-35-24-26-9-6-10-26)37-33(40-32)28-13-14-31-27(23-28)15-22-38(31)25-29-11-7-19-36-29/h13-15,22-23,26,29,35-36H,1-7,9-11,16-21,24-25H2/t29-/m0/s1 -M9J InChIKey InChI 1.03 FHCOGWJRKLTMNQ-LJAQVGFWSA-N -M9J SMILES_CANONICAL CACTVS 3.385 C1CCC(CC1)(N2CCCC2)c3sc(nc3C#CCNCC4CCC4)c5ccc6n(C[C@@H]7CCCN7)ccc6c5 -M9J SMILES CACTVS 3.385 C1CCC(CC1)(N2CCCC2)c3sc(nc3C#CCNCC4CCC4)c5ccc6n(C[CH]7CCCN7)ccc6c5 -M9J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc2c(ccn2C[C@@H]3CCCN3)cc1c4nc(c(s4)C5(CCCCC5)N6CCCC6)C#CCNCC7CCC7 -M9J SMILES "OpenEye OEToolkits" 2.0.7 c1cc2c(ccn2CC3CCCN3)cc1c4nc(c(s4)C5(CCCCC5)N6CCCC6)C#CCNCC7CCC7 +M9J SMILES ACDLabs 12.01 "C1C(CCCC1)(N2CCCC2)c3sc(nc3C#CCNCC4CCC4)c6cc5ccn(c5cc6)CC7CCCN7" +M9J InChI InChI 1.03 "InChI=1S/C34H45N5S/c1-2-16-34(17-3-1,39-20-4-5-21-39)32-30(12-8-18-35-24-26-9-6-10-26)37-33(40-32)28-13-14-31-27(23-28)15-22-38(31)25-29-11-7-19-36-29/h13-15,22-23,26,29,35-36H,1-7,9-11,16-21,24-25H2/t29-/m0/s1" +M9J InChIKey InChI 1.03 FHCOGWJRKLTMNQ-LJAQVGFWSA-N +M9J SMILES_CANONICAL CACTVS 3.385 "C1CCC(CC1)(N2CCCC2)c3sc(nc3C#CCNCC4CCC4)c5ccc6n(C[C@@H]7CCCN7)ccc6c5" +M9J SMILES CACTVS 3.385 "C1CCC(CC1)(N2CCCC2)c3sc(nc3C#CCNCC4CCC4)c5ccc6n(C[CH]7CCCN7)ccc6c5" +M9J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(ccn2C[C@@H]3CCCN3)cc1c4nc(c(s4)C5(CCCCC5)N6CCCC6)C#CCNCC7CCC7" +M9J SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(ccn2CC3CCCN3)cc1c4nc(c(s4)C5(CCCCC5)N6CCCC6)C#CCNCC7CCC7" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -M9J acedrg 243 "dictionary generator" -M9J acedrg_database 11 "data source" -M9J rdkit 2017.03.2 "Chemoinformatics tool" -M9J refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +M9J acedrg 326 "dictionary generator" +M9J acedrg_database 12 "data source" +M9J rdkit 2023.03.3 "Chemoinformatics tool" +M9J servalcat 0.4.120 'optimization tool' diff --git a/m/M9Y.cif b/m/M9Y.cif index 6c253baf7..db6a5bc2f 100644 --- a/m/M9Y.cif +++ b/m/M9Y.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,202 +7,293 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -M9Y M9Y 3-(2-{1-[2-(piperidin-4-yl)ethyl]-1H-indol-5-yl}-5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-yn-1-amine NON-POLYMER 84 42 . -# +M9Y M9Y "3-(2-{1-[2-(piperidin-4-yl)ethyl]-1H-indol-5-yl}-5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-yn-1-amine" NON-POLYMER 84 42 . + data_comp_M9Y -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -M9Y F2 F F 0 -4.858 -17.395 -45.569 -M9Y C C CT 0 -4.268 -17.608 -46.746 -M9Y F F F 0 -5.195 -17.408 -47.683 -M9Y F1 F F 0 -3.953 -18.903 -46.789 -M9Y C1 C CH2 0 -3.063 -16.730 -46.946 -M9Y N N NT1 0 -3.303 -15.358 -46.486 -M9Y C2 C CH2 0 -3.912 -14.463 -47.484 -M9Y C3 C CSP 0 -3.996 -13.085 -46.996 -M9Y C4 C CSP 0 -4.052 -11.936 -46.676 -M9Y C5 C CR5 0 -4.021 -10.571 -46.267 -M9Y N3 N NRD5 0 -4.076 -9.590 -47.262 -M9Y C7 C CR5 0 -4.036 -8.320 -46.743 -M9Y S S S2 0 -3.925 -8.444 -45.078 -M9Y C6 C CR5 0 -3.939 -10.114 -44.919 -M9Y C23 C CT 0 -3.850 -10.807 -43.579 -M9Y C32 C CH2 0 -4.330 -9.883 -42.430 -M9Y C31 C CH2 0 -4.308 -10.558 -41.057 -M9Y C30 C CH2 0 -5.166 -11.811 -41.040 -M9Y C29 C CH2 0 -4.788 -12.746 -42.175 -M9Y C28 C CH2 0 -4.802 -12.024 -43.523 -M9Y N4 N NT 0 -2.446 -11.202 -43.372 -M9Y C27 C CH2 0 -1.380 -10.211 -43.146 -M9Y C26 C CH2 0 -0.107 -11.034 -43.003 -M9Y C25 C CH2 0 -0.457 -12.414 -43.526 -M9Y C24 C CH2 0 -1.790 -12.224 -44.202 -M9Y C8 C CR6 0 -4.071 -7.074 -47.510 -M9Y C22 C CR16 0 -4.134 -5.834 -46.861 -M9Y C21 C CR56 0 -4.165 -4.659 -47.613 -M9Y C11 C CR56 0 -4.131 -4.740 -49.020 -M9Y C10 C CR16 0 -4.067 -5.970 -49.675 -M9Y C9 C CR16 0 -4.038 -7.121 -48.910 -M9Y C20 C CR15 0 -4.227 -3.268 -47.288 -M9Y C19 C CR15 0 -4.226 -2.571 -48.454 -M9Y N1 N NR5 0 -4.178 -3.435 -49.522 -M9Y C12 C CH2 0 -4.154 -3.057 -50.937 -M9Y C13 C CH2 0 -5.305 -2.154 -51.359 -M9Y C14 C CH1 0 -6.567 -2.841 -51.883 -M9Y C18 C CH2 0 -7.473 -1.878 -52.644 -M9Y C17 C CH2 0 -8.216 -0.941 -51.745 -M9Y N2 N NT1 0 -9.005 -1.701 -50.766 -M9Y C16 C CH2 0 -8.155 -2.557 -49.928 -M9Y C15 C CH2 0 -7.371 -3.516 -50.775 -M9Y H1 H H 0 -2.827 -16.725 -47.898 -M9Y H2 H H 0 -2.308 -17.110 -46.451 -M9Y H3 H H 0 -2.540 -15.038 -46.179 -M9Y H5 H H 0 -4.812 -14.786 -47.701 -M9Y H6 H H 0 -3.377 -14.483 -48.306 -M9Y H7 H H 0 -3.769 -9.082 -42.393 -M9Y H8 H H 0 -5.248 -9.595 -42.625 -M9Y H9 H H 0 -4.640 -9.930 -40.383 -M9Y H10 H H 0 -3.387 -10.792 -40.823 -M9Y H11 H H 0 -6.111 -11.561 -41.125 -M9Y H12 H H 0 -5.049 -12.275 -40.183 -M9Y H13 H H 0 -5.421 -13.493 -42.202 -M9Y H14 H H 0 -3.896 -13.113 -42.010 -M9Y H15 H H 0 -4.559 -12.660 -44.221 -M9Y H16 H H 0 -5.714 -11.714 -43.709 -M9Y H18 H H 0 -1.310 -9.594 -43.899 -M9Y H19 H H 0 -1.544 -9.698 -42.332 -M9Y H20 H H 0 0.172 -11.080 -42.067 -M9Y H21 H H 0 0.619 -10.641 -43.528 -M9Y H22 H H 0 -0.525 -13.057 -42.792 -M9Y H23 H H 0 0.216 -12.727 -44.162 -M9Y H24 H H 0 -1.674 -11.911 -45.119 -M9Y H25 H H 0 -2.296 -13.058 -44.210 -M9Y H26 H H 0 -4.157 -5.794 -45.921 -M9Y H27 H H 0 -4.045 -6.018 -50.613 -M9Y H28 H H 0 -3.995 -7.948 -49.344 -M9Y H29 H H 0 -4.261 -2.901 -46.425 -M9Y H30 H H 0 -4.265 -1.644 -48.526 -M9Y H31 H H 0 -4.173 -3.864 -51.485 -M9Y H32 H H 0 -3.312 -2.595 -51.119 -M9Y H33 H H 0 -4.976 -1.555 -52.062 -M9Y H34 H H 0 -5.560 -1.587 -50.602 -M9Y H35 H H 0 -6.279 -3.538 -52.511 -M9Y H36 H H 0 -6.939 -1.359 -53.267 -M9Y H37 H H 0 -8.114 -2.390 -53.160 -M9Y H38 H H 0 -8.810 -0.381 -52.270 -M9Y H39 H H 0 -7.589 -0.367 -51.275 -M9Y H40 H H 0 -9.429 -1.123 -50.238 -M9Y H42 H H 0 -8.715 -3.050 -49.307 -M9Y H43 H H 0 -7.549 -1.999 -49.413 -M9Y H44 H H 0 -6.767 -4.016 -50.205 -M9Y H45 H H 0 -7.986 -4.149 -51.177 +M9Y F2 F1 F F 0 -4.794 -17.764 -45.744 +M9Y C C1 C CT 0 -4.129 -17.729 -46.890 +M9Y F F2 F F 0 -5.025 -17.528 -47.845 +M9Y F1 F3 F F 0 -3.636 -18.945 -47.081 +M9Y C1 C2 C CH2 0 -3.056 -16.679 -46.890 +M9Y N N1 N N31 0 -3.576 -15.335 -46.541 +M9Y C2 C3 C CH2 0 -3.810 -14.349 -47.621 +M9Y C3 C4 C CSP 0 -3.869 -12.974 -47.112 +M9Y C4 C5 C CSP 0 -3.898 -11.859 -46.682 +M9Y C5 C6 C CR5 0 -3.930 -10.536 -46.157 +M9Y N3 N2 N N20 0 -3.975 -9.555 -47.111 +M9Y C7 C7 C CR5 0 -4.004 -8.334 -46.632 +M9Y S S1 S S2 0 -3.969 -8.377 -44.901 +M9Y C6 C8 C CR5 0 -3.932 -10.107 -44.785 +M9Y C23 C9 C CT 0 -3.872 -10.847 -43.457 +M9Y C32 C10 C CH2 0 -4.478 -9.956 -42.327 +M9Y C31 C11 C CH2 0 -4.583 -10.645 -40.970 +M9Y C30 C12 C CH2 0 -5.404 -11.927 -41.040 +M9Y C29 C13 C CH2 0 -4.962 -12.833 -42.191 +M9Y C28 C14 C CH2 0 -4.836 -12.072 -43.508 +M9Y N4 N3 N N30 0 -2.406 -11.197 -43.175 +M9Y C27 C15 C CH2 0 -1.349 -10.168 -42.953 +M9Y C26 C16 C CH2 0 -0.122 -10.971 -42.586 +M9Y C25 C17 C CH2 0 -0.318 -12.321 -43.239 +M9Y C24 C18 C CH2 0 -1.666 -12.252 -43.923 +M9Y C8 C19 C CR6 0 -4.046 -7.106 -47.447 +M9Y C22 C20 C CR16 0 -4.027 -5.854 -46.861 +M9Y C21 C21 C CR56 0 -4.054 -4.703 -47.654 +M9Y C11 C22 C CR56 0 -4.100 -4.824 -49.057 +M9Y C10 C23 C CR16 0 -4.119 -6.074 -49.670 +M9Y C9 C24 C CR16 0 -4.087 -7.190 -48.866 +M9Y C20 C25 C CR15 0 -4.045 -3.310 -47.363 +M9Y C19 C26 C CR15 0 -4.073 -2.647 -48.542 +M9Y N1 N4 N NH0 0 -4.124 -3.543 -49.598 +M9Y C12 C27 C CH2 0 -4.152 -3.175 -51.017 +M9Y C13 C28 C CH2 0 -5.270 -2.210 -51.448 +M9Y C14 C29 C CH1 0 -6.654 -2.781 -51.885 +M9Y C18 C30 C CH2 0 -7.510 -1.767 -52.656 +M9Y C17 C31 C CH2 0 -8.274 -0.781 -51.770 +M9Y N2 N5 N N31 0 -9.075 -1.485 -50.749 +M9Y C16 C32 C CH2 0 -8.282 -2.412 -49.917 +M9Y C15 C33 C CH2 0 -7.504 -3.413 -50.774 +M9Y H1 H1 H H 0 -2.634 -16.657 -47.776 +M9Y H2 H2 H H 0 -2.369 -16.936 -46.238 +M9Y H3 H3 H H 0 -3.049 -15.005 -45.919 +M9Y H5 H5 H H 0 -4.657 -14.563 -48.070 +M9Y H6 H6 H H 0 -3.088 -14.411 -48.284 +M9Y H7 H7 H H 0 -5.378 -9.658 -42.602 +M9Y H8 H8 H H 0 -3.930 -9.152 -42.217 +M9Y H9 H9 H H 0 -4.998 -10.031 -40.327 +M9Y H10 H10 H H 0 -3.682 -10.857 -40.645 +M9Y H11 H11 H H 0 -5.314 -12.415 -40.193 +M9Y H12 H12 H H 0 -6.352 -11.698 -41.156 +M9Y H13 H13 H H 0 -4.096 -13.237 -41.968 +M9Y H14 H14 H H 0 -5.614 -13.558 -42.299 +M9Y H15 H15 H H 0 -4.523 -12.695 -44.193 +M9Y H16 H16 H H 0 -5.730 -11.762 -43.786 +M9Y H18 H18 H H 0 -1.593 -9.551 -42.211 +M9Y H19 H19 H H 0 -1.191 -9.627 -43.781 +M9Y H20 H20 H H 0 0.689 -10.538 -42.924 +M9Y H21 H21 H H 0 -0.048 -11.064 -41.614 +M9Y H22 H22 H H 0 0.392 -12.496 -43.890 +M9Y H23 H23 H H 0 -0.308 -13.033 -42.566 +M9Y H24 H24 H H 0 -1.567 -12.009 -44.889 +M9Y H25 H25 H H 0 -2.132 -13.132 -43.862 +M9Y H26 H26 H H 0 -3.992 -5.774 -45.926 +M9Y H27 H27 H H 0 -4.151 -6.159 -50.606 +M9Y H28 H28 H H 0 -4.100 -8.034 -49.279 +M9Y H29 H29 H H 0 -4.015 -2.920 -46.507 +M9Y H30 H30 H H 0 -4.080 -1.718 -48.633 +M9Y H31 H31 H H 0 -3.292 -2.760 -51.237 +M9Y H32 H32 H H 0 -4.224 -3.990 -51.553 +M9Y H33 H33 H H 0 -5.426 -1.579 -50.714 +M9Y H34 H34 H H 0 -4.915 -1.682 -52.196 +M9Y H35 H35 H H 0 -6.439 -3.505 -52.520 +M9Y H36 H36 H H 0 -6.937 -1.259 -53.271 +M9Y H37 H37 H H 0 -8.159 -2.260 -53.204 +M9Y H38 H38 H H 0 -8.873 -0.238 -52.327 +M9Y H39 H39 H H 0 -7.640 -0.176 -51.326 +M9Y H40 H40 H H 0 -9.744 -1.928 -51.141 +M9Y H42 H42 H H 0 -8.889 -2.899 -49.318 +M9Y H43 H43 H H 0 -7.657 -1.897 -49.362 +M9Y H44 H44 H H 0 -6.924 -3.944 -50.186 +M9Y H45 H45 H H 0 -8.144 -4.032 -51.187 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +M9Y F2 F(CCFF) +M9Y C C(CHHN)(F)3 +M9Y F F(CCFF) +M9Y F1 F(CCFF) +M9Y C1 C(CF3)(NCH)(H)2 +M9Y N N(CCHH)2(H) +M9Y C2 C(NCH)(CC)(H)2 +M9Y C3 C(CC[5a])(CHHN) +M9Y C4 C(C[5a]C[5a]N[5a])(CC) +M9Y C5 C[5a](C[5a]S[5a]C[6])(N[5a]C[5a])(CC){1|C<3>,1|N<3>,2|C<4>} +M9Y N3 N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C){1|C<4>,2|C<3>} +M9Y C7 C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<2>,1|C<4>,2|C<3>,2|H<1>} +M9Y S S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C[6]){1|C<2>,1|N<3>,2|C<3>,2|C<4>} +M9Y C6 C[5a](C[6]C[6]2N[5])(C[5a]N[5a]C)(S[5a]C[5a]){1|C<3>,4|C<4>,4|H<1>} +M9Y C23 C[6](C[5a]C[5a]S[5a])(C[6]C[6]HH)2(N[5]C[5]2){1|C<2>,1|C<3>,1|N<2>,3|C<4>,8|H<1>} +M9Y C32 C[6](C[6]C[5a]C[6]N[5])(C[6]C[6]HH)(H)2{1|C<3>,1|S<2>,3|C<4>,4|H<1>} +M9Y C31 C[6](C[6]C[6]HH)2(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>} +M9Y C30 C[6](C[6]C[6]HH)2(H)2{1|C<4>,4|H<1>} +M9Y C29 C[6](C[6]C[6]HH)2(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>} +M9Y C28 C[6](C[6]C[5a]C[6]N[5])(C[6]C[6]HH)(H)2{1|C<3>,1|S<2>,3|C<4>,4|H<1>} +M9Y N4 N[5](C[6]C[5a]C[6]2)(C[5]C[5]HH)2{1|C<3>,1|S<2>,2|C<4>,8|H<1>} +M9Y C27 C[5](N[5]C[5]C[6])(C[5]C[5]HH)(H)2{1|C<3>,2|C<4>,4|H<1>} +M9Y C26 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<4>,2|H<1>} +M9Y C25 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<4>,2|H<1>} +M9Y C24 C[5](N[5]C[5]C[6])(C[5]C[5]HH)(H)2{1|C<3>,2|C<4>,4|H<1>} +M9Y C8 C[6a](C[5a]N[5a]S[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,4|C<3>} +M9Y C22 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[5a]C[6a])(H){1|N<2>,1|N<3>,1|S<2>,2|C<3>,2|H<1>} +M9Y C21 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>} +M9Y C11 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,4|H<1>} +M9Y C10 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,4|C<3>} +M9Y C9 C[6a](C[6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|S<2>} +M9Y C20 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>} +M9Y C19 C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>} +M9Y N1 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH){2|C<3>,2|H<1>} +M9Y C12 C(N[5a]C[5a,6a]C[5a])(CC[6]HH)(H)2 +M9Y C13 C(C[6]C[6]2H)(CN[5a]HH)(H)2 +M9Y C14 C[6](C[6]C[6]HH)2(CCHH)(H){1|N<3>,4|H<1>} +M9Y C18 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<4>,3|H<1>} +M9Y C17 C[6](C[6]C[6]HH)(N[6]C[6]H)(H)2{2|C<4>,3|H<1>} +M9Y N2 N[6](C[6]C[6]HH)2(H){1|C<4>,4|H<1>} +M9Y C16 C[6](C[6]C[6]HH)(N[6]C[6]H)(H)2{2|C<4>,3|H<1>} +M9Y C15 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<4>,3|H<1>} +M9Y H1 H(CCHN) +M9Y H2 H(CCHN) +M9Y H3 H(NCC) +M9Y H5 H(CCHN) +M9Y H6 H(CCHN) +M9Y H7 H(C[6]C[6]2H) +M9Y H8 H(C[6]C[6]2H) +M9Y H9 H(C[6]C[6]2H) +M9Y H10 H(C[6]C[6]2H) +M9Y H11 H(C[6]C[6]2H) +M9Y H12 H(C[6]C[6]2H) +M9Y H13 H(C[6]C[6]2H) +M9Y H14 H(C[6]C[6]2H) +M9Y H15 H(C[6]C[6]2H) +M9Y H16 H(C[6]C[6]2H) +M9Y H18 H(C[5]C[5]N[5]H) +M9Y H19 H(C[5]C[5]N[5]H) +M9Y H20 H(C[5]C[5]2H) +M9Y H21 H(C[5]C[5]2H) +M9Y H22 H(C[5]C[5]2H) +M9Y H23 H(C[5]C[5]2H) +M9Y H24 H(C[5]C[5]N[5]H) +M9Y H25 H(C[5]C[5]N[5]H) +M9Y H26 H(C[6a]C[5a,6a]C[6a]) +M9Y H27 H(C[6a]C[5a,6a]C[6a]) +M9Y H28 H(C[6a]C[6a]2) +M9Y H29 H(C[5a]C[5a,6a]C[5a]) +M9Y H30 H(C[5a]C[5a]N[5a]) +M9Y H31 H(CN[5a]CH) +M9Y H32 H(CN[5a]CH) +M9Y H33 H(CC[6]CH) +M9Y H34 H(CC[6]CH) +M9Y H35 H(C[6]C[6]2C) +M9Y H36 H(C[6]C[6]2H) +M9Y H37 H(C[6]C[6]2H) +M9Y H38 H(C[6]C[6]N[6]H) +M9Y H39 H(C[6]C[6]N[6]H) +M9Y H40 H(N[6]C[6]2) +M9Y H42 H(C[6]C[6]N[6]H) +M9Y H43 H(C[6]C[6]N[6]H) +M9Y H44 H(C[6]C[6]2H) +M9Y H45 H(C[6]C[6]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -M9Y C18 C17 SINGLE n 1.493 0.0174 1.493 0.0174 -M9Y C14 C18 SINGLE n 1.523 0.0100 1.523 0.0100 -M9Y C17 N2 SINGLE n 1.467 0.0100 1.467 0.0100 -M9Y C14 C15 SINGLE n 1.523 0.0100 1.523 0.0100 -M9Y C13 C14 SINGLE n 1.526 0.0115 1.526 0.0115 -M9Y N2 C16 SINGLE n 1.467 0.0100 1.467 0.0100 -M9Y C16 C15 SINGLE n 1.493 0.0174 1.493 0.0174 -M9Y C12 C13 SINGLE n 1.517 0.0146 1.517 0.0146 -M9Y N1 C12 SINGLE n 1.461 0.0100 1.461 0.0100 -M9Y C F1 SINGLE n 1.333 0.0100 1.333 0.0100 -M9Y C11 C10 DOUBLE y 1.392 0.0100 1.392 0.0100 -M9Y C10 C9 SINGLE y 1.378 0.0100 1.378 0.0100 -M9Y C11 N1 SINGLE y 1.395 0.0127 1.395 0.0127 -M9Y C19 N1 SINGLE y 1.372 0.0110 1.372 0.0110 -M9Y C C1 SINGLE n 1.503 0.0141 1.503 0.0141 -M9Y C1 N SINGLE n 1.464 0.0116 1.464 0.0116 -M9Y C21 C11 SINGLE y 1.412 0.0100 1.412 0.0100 -M9Y C F SINGLE n 1.333 0.0100 1.333 0.0100 -M9Y F2 C SINGLE n 1.333 0.0100 1.333 0.0100 -M9Y C8 C9 DOUBLE y 1.393 0.0100 1.393 0.0100 -M9Y C20 C19 DOUBLE y 1.356 0.0149 1.356 0.0149 -M9Y N C2 SINGLE n 1.469 0.0136 1.469 0.0136 -M9Y C21 C20 SINGLE y 1.431 0.0100 1.431 0.0100 -M9Y C22 C21 DOUBLE y 1.393 0.0100 1.393 0.0100 -M9Y C8 C22 SINGLE y 1.393 0.0100 1.393 0.0100 -M9Y C7 C8 SINGLE n 1.458 0.0100 1.458 0.0100 -M9Y C2 C3 SINGLE n 1.464 0.0133 1.464 0.0133 -M9Y N3 C7 DOUBLE y 1.356 0.0200 1.356 0.0200 -M9Y C5 N3 SINGLE y 1.361 0.0200 1.361 0.0200 -M9Y C3 C4 TRIPLE n 1.192 0.0100 1.192 0.0100 -M9Y C7 S SINGLE y 1.695 0.0200 1.695 0.0200 -M9Y C4 C5 SINGLE n 1.425 0.0114 1.425 0.0114 -M9Y C5 C6 DOUBLE y 1.390 0.0200 1.390 0.0200 -M9Y S C6 SINGLE y 1.695 0.0200 1.695 0.0200 -M9Y C6 C23 SINGLE n 1.500 0.0100 1.500 0.0100 -M9Y C23 C28 SINGLE n 1.541 0.0107 1.541 0.0107 -M9Y C29 C28 SINGLE n 1.527 0.0100 1.527 0.0100 -M9Y C23 C32 SINGLE n 1.541 0.0107 1.541 0.0107 -M9Y C23 N4 SINGLE n 1.460 0.0119 1.460 0.0119 -M9Y N4 C24 SINGLE n 1.467 0.0122 1.467 0.0122 -M9Y C25 C24 SINGLE n 1.515 0.0199 1.515 0.0199 -M9Y C30 C29 SINGLE n 1.516 0.0136 1.516 0.0136 -M9Y C32 C31 SINGLE n 1.527 0.0100 1.527 0.0100 -M9Y N4 C27 SINGLE n 1.467 0.0122 1.467 0.0122 -M9Y C31 C30 SINGLE n 1.517 0.0130 1.517 0.0130 -M9Y C26 C25 SINGLE n 1.518 0.0200 1.518 0.0200 -M9Y C27 C26 SINGLE n 1.515 0.0199 1.515 0.0199 -M9Y C1 H1 SINGLE n 1.089 0.0100 0.980 0.0143 -M9Y C1 H2 SINGLE n 1.089 0.0100 0.980 0.0143 -M9Y N H3 SINGLE n 1.036 0.0160 0.882 0.0200 -M9Y C2 H5 SINGLE n 1.089 0.0100 0.981 0.0131 -M9Y C2 H6 SINGLE n 1.089 0.0100 0.981 0.0131 -M9Y C32 H7 SINGLE n 1.089 0.0100 0.981 0.0170 -M9Y C32 H8 SINGLE n 1.089 0.0100 0.981 0.0170 -M9Y C31 H9 SINGLE n 1.089 0.0100 0.979 0.0114 -M9Y C31 H10 SINGLE n 1.089 0.0100 0.979 0.0114 -M9Y C30 H11 SINGLE n 1.089 0.0100 0.981 0.0138 -M9Y C30 H12 SINGLE n 1.089 0.0100 0.981 0.0138 -M9Y C29 H13 SINGLE n 1.089 0.0100 0.979 0.0114 -M9Y C29 H14 SINGLE n 1.089 0.0100 0.979 0.0114 -M9Y C28 H15 SINGLE n 1.089 0.0100 0.981 0.0170 -M9Y C28 H16 SINGLE n 1.089 0.0100 0.981 0.0170 -M9Y C27 H18 SINGLE n 1.089 0.0100 0.976 0.0100 -M9Y C27 H19 SINGLE n 1.089 0.0100 0.976 0.0100 -M9Y C26 H20 SINGLE n 1.089 0.0100 0.978 0.0105 -M9Y C26 H21 SINGLE n 1.089 0.0100 0.978 0.0105 -M9Y C25 H22 SINGLE n 1.089 0.0100 0.978 0.0105 -M9Y C25 H23 SINGLE n 1.089 0.0100 0.978 0.0105 -M9Y C24 H24 SINGLE n 1.089 0.0100 0.976 0.0100 -M9Y C24 H25 SINGLE n 1.089 0.0100 0.976 0.0100 -M9Y C22 H26 SINGLE n 1.082 0.0130 0.944 0.0180 -M9Y C10 H27 SINGLE n 1.082 0.0130 0.939 0.0121 -M9Y C9 H28 SINGLE n 1.082 0.0130 0.935 0.0100 -M9Y C20 H29 SINGLE n 1.082 0.0130 0.939 0.0147 -M9Y C19 H30 SINGLE n 1.082 0.0130 0.930 0.0100 -M9Y C12 H31 SINGLE n 1.089 0.0100 0.978 0.0180 -M9Y C12 H32 SINGLE n 1.089 0.0100 0.978 0.0180 -M9Y C13 H33 SINGLE n 1.089 0.0100 0.981 0.0140 -M9Y C13 H34 SINGLE n 1.089 0.0100 0.981 0.0140 -M9Y C14 H35 SINGLE n 1.089 0.0100 0.981 0.0100 -M9Y C18 H36 SINGLE n 1.089 0.0100 0.970 0.0100 -M9Y C18 H37 SINGLE n 1.089 0.0100 0.970 0.0100 -M9Y C17 H38 SINGLE n 1.089 0.0100 0.971 0.0100 -M9Y C17 H39 SINGLE n 1.089 0.0100 0.971 0.0100 -M9Y N2 H40 SINGLE n 1.036 0.0160 0.890 0.0200 -M9Y C16 H42 SINGLE n 1.089 0.0100 0.971 0.0100 -M9Y C16 H43 SINGLE n 1.089 0.0100 0.971 0.0100 -M9Y C15 H44 SINGLE n 1.089 0.0100 0.970 0.0100 -M9Y C15 H45 SINGLE n 1.089 0.0100 0.970 0.0100 +M9Y C18 C17 SINGLE n 1.509 0.0173 1.509 0.0173 +M9Y C14 C18 SINGLE n 1.523 0.0100 1.523 0.0100 +M9Y C17 N2 SINGLE n 1.468 0.0100 1.468 0.0100 +M9Y C14 C15 SINGLE n 1.523 0.0100 1.523 0.0100 +M9Y C13 C14 SINGLE n 1.529 0.0163 1.529 0.0163 +M9Y N2 C16 SINGLE n 1.468 0.0100 1.468 0.0100 +M9Y C16 C15 SINGLE n 1.509 0.0173 1.509 0.0173 +M9Y C12 C13 SINGLE n 1.516 0.0200 1.516 0.0200 +M9Y N1 C12 SINGLE n 1.461 0.0100 1.461 0.0100 +M9Y C F1 SINGLE n 1.325 0.0144 1.325 0.0144 +M9Y C11 C10 DOUBLE y 1.391 0.0100 1.391 0.0100 +M9Y C10 C9 SINGLE y 1.376 0.0105 1.376 0.0105 +M9Y C11 N1 SINGLE y 1.385 0.0106 1.385 0.0106 +M9Y C19 N1 SINGLE y 1.377 0.0176 1.377 0.0176 +M9Y C C1 SINGLE n 1.502 0.0200 1.502 0.0200 +M9Y C1 N SINGLE n 1.464 0.0200 1.464 0.0200 +M9Y C21 C11 SINGLE y 1.410 0.0100 1.410 0.0100 +M9Y C F SINGLE n 1.325 0.0144 1.325 0.0144 +M9Y F2 C SINGLE n 1.325 0.0144 1.325 0.0144 +M9Y C8 C9 DOUBLE y 1.411 0.0173 1.411 0.0173 +M9Y C20 C19 DOUBLE y 1.355 0.0117 1.355 0.0117 +M9Y N C2 SINGLE n 1.469 0.0153 1.469 0.0153 +M9Y C21 C20 SINGLE y 1.425 0.0100 1.425 0.0100 +M9Y C22 C21 DOUBLE y 1.400 0.0111 1.400 0.0111 +M9Y C8 C22 SINGLE y 1.372 0.0170 1.372 0.0170 +M9Y C7 C8 SINGLE n 1.468 0.0100 1.468 0.0100 +M9Y C2 C3 SINGLE n 1.467 0.0100 1.467 0.0100 +M9Y N3 C7 DOUBLE y 1.312 0.0200 1.312 0.0200 +M9Y C5 N3 SINGLE y 1.347 0.0200 1.347 0.0200 +M9Y C3 C4 TRIPLE n 1.196 0.0100 1.196 0.0100 +M9Y C7 S SINGLE y 1.737 0.0100 1.737 0.0100 +M9Y C4 C5 SINGLE n 1.423 0.0100 1.423 0.0100 +M9Y C5 C6 DOUBLE y 1.388 0.0200 1.388 0.0200 +M9Y S C6 SINGLE y 1.733 0.0100 1.733 0.0100 +M9Y C6 C23 SINGLE n 1.504 0.0108 1.504 0.0108 +M9Y C23 C28 SINGLE n 1.543 0.0100 1.543 0.0100 +M9Y C29 C28 SINGLE n 1.520 0.0100 1.520 0.0100 +M9Y C23 C32 SINGLE n 1.543 0.0100 1.543 0.0100 +M9Y C23 N4 SINGLE n 1.465 0.0184 1.465 0.0184 +M9Y N4 C24 SINGLE n 1.469 0.0148 1.469 0.0148 +M9Y C25 C24 SINGLE n 1.514 0.0200 1.514 0.0200 +M9Y C30 C29 SINGLE n 1.515 0.0198 1.515 0.0198 +M9Y C32 C31 SINGLE n 1.520 0.0100 1.520 0.0100 +M9Y N4 C27 SINGLE n 1.469 0.0148 1.469 0.0148 +M9Y C31 C30 SINGLE n 1.520 0.0108 1.520 0.0108 +M9Y C26 C25 SINGLE n 1.518 0.0200 1.518 0.0200 +M9Y C27 C26 SINGLE n 1.514 0.0200 1.514 0.0200 +M9Y C1 H1 SINGLE n 1.092 0.0100 0.981 0.0171 +M9Y C1 H2 SINGLE n 1.092 0.0100 0.981 0.0171 +M9Y N H3 SINGLE n 1.018 0.0520 0.874 0.0200 +M9Y C2 H5 SINGLE n 1.092 0.0100 0.982 0.0153 +M9Y C2 H6 SINGLE n 1.092 0.0100 0.982 0.0153 +M9Y C32 H7 SINGLE n 1.092 0.0100 0.983 0.0200 +M9Y C32 H8 SINGLE n 1.092 0.0100 0.983 0.0200 +M9Y C31 H9 SINGLE n 1.092 0.0100 0.981 0.0200 +M9Y C31 H10 SINGLE n 1.092 0.0100 0.981 0.0200 +M9Y C30 H11 SINGLE n 1.092 0.0100 0.982 0.0143 +M9Y C30 H12 SINGLE n 1.092 0.0100 0.982 0.0143 +M9Y C29 H13 SINGLE n 1.092 0.0100 0.981 0.0200 +M9Y C29 H14 SINGLE n 1.092 0.0100 0.981 0.0200 +M9Y C28 H15 SINGLE n 1.092 0.0100 0.983 0.0200 +M9Y C28 H16 SINGLE n 1.092 0.0100 0.983 0.0200 +M9Y C27 H18 SINGLE n 1.092 0.0100 0.998 0.0200 +M9Y C27 H19 SINGLE n 1.092 0.0100 0.998 0.0200 +M9Y C26 H20 SINGLE n 1.092 0.0100 0.979 0.0200 +M9Y C26 H21 SINGLE n 1.092 0.0100 0.979 0.0200 +M9Y C25 H22 SINGLE n 1.092 0.0100 0.979 0.0200 +M9Y C25 H23 SINGLE n 1.092 0.0100 0.979 0.0200 +M9Y C24 H24 SINGLE n 1.092 0.0100 0.998 0.0200 +M9Y C24 H25 SINGLE n 1.092 0.0100 0.998 0.0200 +M9Y C22 H26 SINGLE n 1.085 0.0150 0.941 0.0159 +M9Y C10 H27 SINGLE n 1.085 0.0150 0.941 0.0120 +M9Y C9 H28 SINGLE n 1.085 0.0150 0.940 0.0101 +M9Y C20 H29 SINGLE n 1.085 0.0150 0.941 0.0100 +M9Y C19 H30 SINGLE n 1.085 0.0150 0.934 0.0100 +M9Y C12 H31 SINGLE n 1.092 0.0100 0.979 0.0105 +M9Y C12 H32 SINGLE n 1.092 0.0100 0.979 0.0105 +M9Y C13 H33 SINGLE n 1.092 0.0100 0.981 0.0145 +M9Y C13 H34 SINGLE n 1.092 0.0100 0.981 0.0145 +M9Y C14 H35 SINGLE n 1.092 0.0100 0.986 0.0100 +M9Y C18 H36 SINGLE n 1.092 0.0100 0.982 0.0100 +M9Y C18 H37 SINGLE n 1.092 0.0100 0.982 0.0100 +M9Y C17 H38 SINGLE n 1.092 0.0100 0.982 0.0100 +M9Y C17 H39 SINGLE n 1.092 0.0100 0.982 0.0100 +M9Y N2 H40 SINGLE n 1.018 0.0520 0.884 0.0200 +M9Y C16 H42 SINGLE n 1.092 0.0100 0.982 0.0100 +M9Y C16 H43 SINGLE n 1.092 0.0100 0.982 0.0100 +M9Y C15 H44 SINGLE n 1.092 0.0100 0.982 0.0100 +M9Y C15 H45 SINGLE n 1.092 0.0100 0.982 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -211,175 +301,176 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -M9Y F1 C C1 112.028 1.50 -M9Y F1 C F 106.759 1.50 -M9Y F1 C F2 106.759 1.50 -M9Y C1 C F 112.028 1.50 -M9Y C1 C F2 112.028 1.50 -M9Y F C F2 106.759 1.50 -M9Y C C1 N 111.498 1.50 -M9Y C C1 H1 108.942 1.50 -M9Y C C1 H2 108.942 1.50 -M9Y N C1 H1 109.402 1.50 -M9Y N C1 H2 109.402 1.50 -M9Y H1 C1 H2 107.873 1.50 -M9Y C1 N C2 112.615 2.70 -M9Y C1 N H3 108.280 3.00 -M9Y C2 N H3 111.861 3.00 -M9Y N C2 C3 111.850 1.90 -M9Y N C2 H5 109.140 1.50 -M9Y N C2 H6 109.140 1.50 -M9Y C3 C2 H5 109.370 1.50 -M9Y C3 C2 H6 109.370 1.50 -M9Y H5 C2 H6 107.977 1.50 -M9Y C2 C3 C4 180.000 3.00 -M9Y C3 C4 C5 177.524 1.50 -M9Y N3 C5 C4 122.581 1.64 -M9Y N3 C5 C6 109.065 2.56 -M9Y C4 C5 C6 128.354 2.48 -M9Y C7 N3 C5 105.946 1.50 -M9Y C8 C7 N3 128.400 3.00 -M9Y C8 C7 S 123.271 3.00 -M9Y N3 C7 S 108.329 3.00 -M9Y C7 S C6 108.329 3.00 -M9Y C5 C6 S 108.329 3.00 -M9Y C5 C6 C23 130.401 3.00 -M9Y S C6 C23 121.269 3.00 -M9Y C6 C23 C28 111.427 1.75 -M9Y C6 C23 C32 111.427 1.75 -M9Y C6 C23 N4 109.471 3.00 -M9Y C28 C23 C32 108.510 1.50 -M9Y C28 C23 N4 112.383 2.26 -M9Y C32 C23 N4 112.383 2.26 -M9Y C23 C32 C31 112.928 1.50 -M9Y C23 C32 H7 108.876 1.50 -M9Y C23 C32 H8 108.876 1.50 -M9Y C31 C32 H7 109.388 1.50 -M9Y C31 C32 H8 109.388 1.50 -M9Y H7 C32 H8 108.019 1.50 -M9Y C32 C31 C30 111.169 1.50 -M9Y C32 C31 H9 109.388 1.50 -M9Y C32 C31 H10 109.388 1.50 -M9Y C30 C31 H9 109.386 1.50 -M9Y C30 C31 H10 109.386 1.50 -M9Y H9 C31 H10 108.036 1.50 -M9Y C29 C30 C31 111.038 1.50 -M9Y C29 C30 H11 109.386 1.50 -M9Y C29 C30 H12 109.386 1.50 -M9Y C31 C30 H11 109.386 1.50 -M9Y C31 C30 H12 109.386 1.50 -M9Y H11 C30 H12 108.036 1.50 -M9Y C28 C29 C30 111.169 1.50 -M9Y C28 C29 H13 109.388 1.50 -M9Y C28 C29 H14 109.388 1.50 -M9Y C30 C29 H13 109.386 1.50 -M9Y C30 C29 H14 109.386 1.50 -M9Y H13 C29 H14 108.036 1.50 -M9Y C23 C28 C29 112.928 1.50 -M9Y C23 C28 H15 108.876 1.50 -M9Y C23 C28 H16 108.876 1.50 -M9Y C29 C28 H15 109.388 1.50 -M9Y C29 C28 H16 109.388 1.50 -M9Y H15 C28 H16 108.019 1.50 -M9Y C23 N4 C24 118.367 3.00 -M9Y C23 N4 C27 118.367 3.00 -M9Y C24 N4 C27 107.765 2.89 -M9Y N4 C27 C26 103.824 1.50 -M9Y N4 C27 H18 111.004 1.50 -M9Y N4 C27 H19 111.004 1.50 -M9Y C26 C27 H18 111.080 1.50 -M9Y C26 C27 H19 111.080 1.50 -M9Y H18 C27 H19 109.074 1.50 -M9Y C25 C26 C27 104.173 1.82 -M9Y C25 C26 H20 110.800 1.50 -M9Y C25 C26 H21 110.800 1.50 -M9Y C27 C26 H20 110.867 1.50 -M9Y C27 C26 H21 110.867 1.50 -M9Y H20 C26 H21 108.899 1.50 -M9Y C24 C25 C26 104.173 1.82 -M9Y C24 C25 H22 110.867 1.50 -M9Y C24 C25 H23 110.867 1.50 -M9Y C26 C25 H22 110.800 1.50 -M9Y C26 C25 H23 110.800 1.50 -M9Y H22 C25 H23 108.899 1.50 -M9Y N4 C24 C25 103.824 1.50 -M9Y N4 C24 H24 111.004 1.50 -M9Y N4 C24 H25 111.004 1.50 -M9Y C25 C24 H24 111.080 1.50 -M9Y C25 C24 H25 111.080 1.50 -M9Y H24 C24 H25 109.074 1.50 -M9Y C9 C8 C22 119.762 1.64 -M9Y C9 C8 C7 120.119 1.50 -M9Y C22 C8 C7 120.119 1.50 -M9Y C21 C22 C8 119.596 1.58 -M9Y C21 C22 H26 120.699 1.50 -M9Y C8 C22 H26 119.705 1.50 -M9Y C11 C21 C20 106.590 1.50 -M9Y C11 C21 C22 119.605 1.50 -M9Y C20 C21 C22 133.805 1.50 -M9Y C10 C11 N1 129.673 1.50 -M9Y C10 C11 C21 122.369 1.50 -M9Y N1 C11 C21 107.957 1.50 -M9Y C11 C10 C9 118.066 1.50 -M9Y C11 C10 H27 121.023 1.50 -M9Y C9 C10 H27 120.911 1.50 -M9Y C10 C9 C8 120.602 1.50 -M9Y C10 C9 H28 119.516 1.50 -M9Y C8 C9 H28 119.882 1.50 -M9Y C19 C20 C21 107.653 1.50 -M9Y C19 C20 H29 126.126 1.50 -M9Y C21 C20 H29 126.220 1.50 -M9Y N1 C19 C20 109.459 1.50 -M9Y N1 C19 H30 124.932 1.50 -M9Y C20 C19 H30 125.609 1.50 -M9Y C12 N1 C11 125.290 1.70 -M9Y C12 N1 C19 126.369 1.50 -M9Y C11 N1 C19 108.340 1.50 -M9Y C13 C12 N1 112.996 1.50 -M9Y C13 C12 H31 108.974 1.50 -M9Y C13 C12 H32 108.974 1.50 -M9Y N1 C12 H31 108.820 1.50 -M9Y N1 C12 H32 108.820 1.50 -M9Y H31 C12 H32 107.991 1.50 -M9Y C14 C13 C12 116.735 2.08 -M9Y C14 C13 H33 108.361 1.50 -M9Y C14 C13 H34 108.361 1.50 -M9Y C12 C13 H33 108.941 1.50 -M9Y C12 C13 H34 108.941 1.50 -M9Y H33 C13 H34 107.474 1.50 -M9Y C18 C14 C15 109.024 1.50 -M9Y C18 C14 C13 111.907 1.50 -M9Y C18 C14 H35 107.879 1.50 -M9Y C15 C14 C13 111.907 1.50 -M9Y C15 C14 H35 107.879 1.50 -M9Y C13 C14 H35 107.292 1.50 -M9Y C17 C18 C14 113.138 1.50 -M9Y C17 C18 H36 108.959 1.50 -M9Y C17 C18 H37 108.959 1.50 -M9Y C14 C18 H36 109.093 1.50 -M9Y C14 C18 H37 109.093 1.50 -M9Y H36 C18 H37 107.890 1.50 -M9Y C18 C17 N2 110.029 1.50 -M9Y C18 C17 H38 109.651 1.50 -M9Y C18 C17 H39 109.651 1.50 -M9Y N2 C17 H38 109.046 1.50 -M9Y N2 C17 H39 109.046 1.50 -M9Y H38 C17 H39 108.210 1.50 -M9Y C17 N2 C16 111.207 1.50 -M9Y C17 N2 H40 108.409 1.90 -M9Y C16 N2 H40 108.409 1.90 -M9Y N2 C16 C15 110.029 1.50 -M9Y N2 C16 H42 109.046 1.50 -M9Y N2 C16 H43 109.046 1.50 -M9Y C15 C16 H42 109.651 1.50 -M9Y C15 C16 H43 109.651 1.50 -M9Y H42 C16 H43 108.210 1.50 -M9Y C14 C15 C16 113.138 1.50 -M9Y C14 C15 H44 109.093 1.50 -M9Y C14 C15 H45 109.093 1.50 -M9Y C16 C15 H44 108.959 1.50 -M9Y C16 C15 H45 108.959 1.50 -M9Y H44 C15 H45 107.890 1.50 +M9Y F1 C C1 112.028 1.50 +M9Y F1 C F 106.653 1.50 +M9Y F1 C F2 106.653 1.50 +M9Y C1 C F 112.028 1.50 +M9Y C1 C F2 112.028 1.50 +M9Y F C F2 106.653 1.50 +M9Y C C1 N 112.261 3.00 +M9Y C C1 H1 109.022 1.90 +M9Y C C1 H2 109.022 1.90 +M9Y N C1 H1 109.328 1.50 +M9Y N C1 H2 109.328 1.50 +M9Y H1 C1 H2 108.003 1.50 +M9Y C1 N C2 112.451 3.00 +M9Y C1 N H3 108.653 3.00 +M9Y C2 N H3 111.478 3.00 +M9Y N C2 C3 112.422 3.00 +M9Y N C2 H5 109.059 1.56 +M9Y N C2 H6 109.059 1.56 +M9Y C3 C2 H5 109.212 1.50 +M9Y C3 C2 H6 109.212 1.50 +M9Y H5 C2 H6 108.247 1.97 +M9Y C2 C3 C4 180.000 3.00 +M9Y C3 C4 C5 180.000 3.00 +M9Y N3 C5 C4 123.743 3.00 +M9Y N3 C5 C6 108.737 3.00 +M9Y C4 C5 C6 127.520 3.00 +M9Y C7 N3 C5 106.030 3.00 +M9Y C8 C7 N3 124.406 1.50 +M9Y C8 C7 S 123.008 1.89 +M9Y N3 C7 S 112.585 1.50 +M9Y C7 S C6 103.822 3.00 +M9Y C5 C6 S 108.827 3.00 +M9Y C5 C6 C23 129.147 3.00 +M9Y S C6 C23 122.026 2.03 +M9Y C6 C23 C28 111.368 3.00 +M9Y C6 C23 C32 111.368 3.00 +M9Y C6 C23 N4 111.267 3.00 +M9Y C28 C23 C32 108.800 2.17 +M9Y C28 C23 N4 112.673 3.00 +M9Y C32 C23 N4 112.673 3.00 +M9Y C23 C32 C31 112.520 1.70 +M9Y C23 C32 H7 109.018 1.50 +M9Y C23 C32 H8 109.018 1.50 +M9Y C31 C32 H7 109.375 1.50 +M9Y C31 C32 H8 109.375 1.50 +M9Y H7 C32 H8 108.004 1.50 +M9Y C32 C31 C30 111.225 1.74 +M9Y C32 C31 H9 109.375 1.50 +M9Y C32 C31 H10 109.375 1.50 +M9Y C30 C31 H9 109.360 1.50 +M9Y C30 C31 H10 109.360 1.50 +M9Y H9 C31 H10 108.037 1.50 +M9Y C29 C30 C31 111.147 2.99 +M9Y C29 C30 H11 109.360 1.50 +M9Y C29 C30 H12 109.360 1.50 +M9Y C31 C30 H11 109.360 1.50 +M9Y C31 C30 H12 109.360 1.50 +M9Y H11 C30 H12 108.037 1.50 +M9Y C28 C29 C30 111.225 1.74 +M9Y C28 C29 H13 109.375 1.50 +M9Y C28 C29 H14 109.375 1.50 +M9Y C30 C29 H13 109.360 1.50 +M9Y C30 C29 H14 109.360 1.50 +M9Y H13 C29 H14 108.037 1.50 +M9Y C23 C28 C29 112.520 1.70 +M9Y C23 C28 H15 109.018 1.50 +M9Y C23 C28 H16 109.018 1.50 +M9Y C29 C28 H15 109.375 1.50 +M9Y C29 C28 H16 109.375 1.50 +M9Y H15 C28 H16 108.004 1.50 +M9Y C23 N4 C24 116.439 3.00 +M9Y C23 N4 C27 116.439 3.00 +M9Y C24 N4 C27 107.129 3.00 +M9Y N4 C27 C26 103.598 1.52 +M9Y N4 C27 H18 111.037 1.50 +M9Y N4 C27 H19 111.037 1.50 +M9Y C26 C27 H18 111.040 1.50 +M9Y C26 C27 H19 111.040 1.50 +M9Y H18 C27 H19 109.005 1.50 +M9Y C25 C26 C27 104.545 3.00 +M9Y C25 C26 H20 110.771 1.50 +M9Y C25 C26 H21 110.771 1.50 +M9Y C27 C26 H20 110.825 1.50 +M9Y C27 C26 H21 110.825 1.50 +M9Y H20 C26 H21 108.871 1.50 +M9Y C24 C25 C26 104.545 3.00 +M9Y C24 C25 H22 110.825 1.50 +M9Y C24 C25 H23 110.825 1.50 +M9Y C26 C25 H22 110.771 1.50 +M9Y C26 C25 H23 110.771 1.50 +M9Y H22 C25 H23 108.871 1.50 +M9Y N4 C24 C25 103.598 1.52 +M9Y N4 C24 H24 111.037 1.50 +M9Y N4 C24 H25 111.037 1.50 +M9Y C25 C24 H24 111.040 1.50 +M9Y C25 C24 H25 111.040 1.50 +M9Y H24 C24 H25 109.005 1.50 +M9Y C9 C8 C22 119.145 1.50 +M9Y C9 C8 C7 120.518 1.87 +M9Y C22 C8 C7 120.337 2.15 +M9Y C21 C22 C8 119.539 2.56 +M9Y C21 C22 H26 120.567 1.50 +M9Y C8 C22 H26 119.894 1.50 +M9Y C11 C21 C20 106.512 1.50 +M9Y C11 C21 C22 119.365 1.50 +M9Y C20 C21 C22 134.122 3.00 +M9Y C10 C11 N1 129.932 1.50 +M9Y C10 C11 C21 122.196 1.50 +M9Y N1 C11 C21 107.871 1.50 +M9Y C11 C10 C9 117.961 1.50 +M9Y C11 C10 H27 121.136 1.50 +M9Y C9 C10 H27 120.904 1.50 +M9Y C10 C9 C8 121.794 1.50 +M9Y C10 C9 H28 118.703 1.50 +M9Y C8 C9 H28 119.502 1.50 +M9Y C19 C20 C21 107.680 1.50 +M9Y C19 C20 H29 126.101 1.50 +M9Y C21 C20 H29 126.219 1.50 +M9Y N1 C19 C20 110.011 1.50 +M9Y N1 C19 H30 124.822 1.50 +M9Y C20 C19 H30 125.167 1.83 +M9Y C12 N1 C11 125.768 2.75 +M9Y C12 N1 C19 126.307 2.14 +M9Y C11 N1 C19 107.925 1.50 +M9Y C13 C12 N1 112.844 2.87 +M9Y C13 C12 H31 108.917 1.50 +M9Y C13 C12 H32 108.917 1.50 +M9Y N1 C12 H31 108.839 1.50 +M9Y N1 C12 H32 108.839 1.50 +M9Y H31 C12 H32 107.982 1.50 +M9Y C14 C13 C12 115.555 3.00 +M9Y C14 C13 H33 108.451 1.50 +M9Y C14 C13 H34 108.451 1.50 +M9Y C12 C13 H33 108.534 1.50 +M9Y C12 C13 H34 108.534 1.50 +M9Y H33 C13 H34 107.572 1.50 +M9Y C18 C14 C15 108.885 1.50 +M9Y C18 C14 C13 111.923 2.92 +M9Y C18 C14 H35 107.840 1.50 +M9Y C15 C14 C13 111.923 2.92 +M9Y C15 C14 H35 107.840 1.50 +M9Y C13 C14 H35 107.182 2.08 +M9Y C17 C18 C14 113.138 1.50 +M9Y C17 C18 H36 109.180 1.50 +M9Y C17 C18 H37 109.180 1.50 +M9Y C14 C18 H36 109.079 1.50 +M9Y C14 C18 H37 109.079 1.50 +M9Y H36 C18 H37 107.941 1.50 +M9Y C18 C17 N2 110.027 1.50 +M9Y C18 C17 H38 109.656 1.50 +M9Y C18 C17 H39 109.656 1.50 +M9Y N2 C17 H38 109.208 1.50 +M9Y N2 C17 H39 109.208 1.50 +M9Y H38 C17 H39 108.333 1.56 +M9Y C17 N2 C16 111.183 1.50 +M9Y C17 N2 H40 108.616 3.00 +M9Y C16 N2 H40 108.616 3.00 +M9Y N2 C16 C15 110.027 1.50 +M9Y N2 C16 H42 109.208 1.50 +M9Y N2 C16 H43 109.208 1.50 +M9Y C15 C16 H42 109.656 1.50 +M9Y C15 C16 H43 109.656 1.50 +M9Y H42 C16 H43 108.333 1.56 +M9Y C14 C15 C16 113.138 1.50 +M9Y C14 C15 H44 109.079 1.50 +M9Y C14 C15 H45 109.079 1.50 +M9Y C16 C15 H44 109.180 1.50 +M9Y C16 C15 H45 109.180 1.50 +M9Y H44 C15 H45 107.941 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -390,50 +481,48 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -M9Y const_36 C8 C7 N3 C5 180.000 10.0 2 -M9Y const_38 C8 C7 S C6 180.000 10.0 2 -M9Y sp2_sp2_1 N3 C7 C8 C9 180.000 5.0 2 -M9Y const_39 C5 C6 S C7 0.000 10.0 2 -M9Y sp2_sp3_8 C5 C6 C23 C28 -90.000 10.0 6 -M9Y sp3_sp3_175 C6 C23 C32 C31 -60.000 10.0 3 -M9Y sp3_sp3_43 C6 C23 C28 C29 -60.000 10.0 3 -M9Y sp3_sp3_181 C6 C23 N4 C24 180.000 10.0 3 -M9Y sp3_sp3_76 C30 C31 C32 C23 60.000 10.0 3 -M9Y sp3_sp3_67 C29 C30 C31 C32 -60.000 10.0 3 -M9Y sp3_sp3_58 C28 C29 C30 C31 60.000 10.0 3 -M9Y sp3_sp3_49 C23 C28 C29 C30 -60.000 10.0 3 -M9Y sp3_sp3_145 F1 C C1 N 180.000 10.0 3 -M9Y sp3_sp3_185 C26 C27 N4 C23 -60.000 10.0 3 -M9Y sp3_sp3_86 C25 C24 N4 C23 180.000 10.0 3 -M9Y sp3_sp3_109 C25 C26 C27 N4 -60.000 10.0 3 -M9Y sp3_sp3_100 C24 C25 C26 C27 60.000 10.0 3 -M9Y sp3_sp3_91 N4 C24 C25 C26 -60.000 10.0 3 -M9Y const_45 C21 C22 C8 C9 0.000 10.0 2 -M9Y const_sp2_sp2_1 C22 C8 C9 C10 0.000 5.0 2 -M9Y const_17 C11 C21 C22 C8 0.000 10.0 2 -M9Y const_14 C10 C11 C21 C20 180.000 10.0 2 -M9Y const_41 C19 C20 C21 C11 0.000 10.0 2 -M9Y const_10 C9 C10 C11 N1 180.000 10.0 2 -M9Y const_24 C10 C11 N1 C12 0.000 10.0 2 -M9Y const_sp2_sp2_5 C11 C10 C9 C8 0.000 5.0 2 -M9Y const_29 N1 C19 C20 C21 0.000 10.0 2 -M9Y const_26 C20 C19 N1 C12 180.000 10.0 2 -M9Y sp2_sp3_2 C11 N1 C12 C13 -90.000 10.0 6 -M9Y sp3_sp3_136 N1 C12 C13 C14 180.000 10.0 3 -M9Y sp3_sp3_128 C12 C13 C14 C18 -60.000 10.0 3 -M9Y sp3_sp3_7 C13 C14 C18 C17 180.000 10.0 3 -M9Y sp3_sp3_121 C13 C14 C15 C16 60.000 10.0 3 -M9Y sp3_sp3_10 N2 C17 C18 C14 -60.000 10.0 3 -M9Y sp3_sp3_19 C18 C17 N2 C16 60.000 10.0 3 -M9Y sp3_sp3_25 C15 C16 N2 C17 -60.000 10.0 3 -M9Y sp3_sp3_31 C14 C15 C16 N2 60.000 10.0 3 -M9Y sp3_sp3_155 C C1 N C2 -60.000 10.0 3 -M9Y sp3_sp3_160 C3 C2 N C1 180.000 10.0 3 -M9Y sp3_sp3_166 C4 C3 C2 N 180.000 10.0 3 -M9Y other_tor_1 C2 C3 C4 C5 180.000 10.0 1 -M9Y other_tor_2 C3 C4 C5 N3 90.000 10.0 1 -M9Y const_34 C4 C5 N3 C7 180.000 10.0 2 -M9Y const_51 C4 C5 C6 S 180.000 10.0 2 +M9Y const_0 C8 C7 N3 C5 180.000 0.0 1 +M9Y const_1 C8 C7 S C6 180.000 0.0 1 +M9Y sp2_sp2_1 N3 C7 C8 C9 180.000 5.0 2 +M9Y const_2 C5 C6 S C7 0.000 0.0 1 +M9Y sp2_sp3_1 C5 C6 C23 C28 -90.000 20.0 6 +M9Y sp3_sp3_1 C6 C23 C32 C31 -60.000 10.0 3 +M9Y sp3_sp3_2 C6 C23 C28 C29 -60.000 10.0 3 +M9Y sp3_sp3_3 C6 C23 N4 C24 180.000 10.0 3 +M9Y sp3_sp3_4 C30 C31 C32 C23 60.000 10.0 3 +M9Y sp3_sp3_5 C29 C30 C31 C32 -60.000 10.0 3 +M9Y sp3_sp3_6 C28 C29 C30 C31 60.000 10.0 3 +M9Y sp3_sp3_7 C23 C28 C29 C30 -60.000 10.0 3 +M9Y sp3_sp3_8 F1 C C1 N 180.000 10.0 3 +M9Y sp3_sp3_9 C26 C27 N4 C23 -60.000 10.0 3 +M9Y sp3_sp3_10 C25 C24 N4 C23 180.000 10.0 3 +M9Y sp3_sp3_11 C25 C26 C27 N4 -60.000 10.0 3 +M9Y sp3_sp3_12 C24 C25 C26 C27 60.000 10.0 3 +M9Y sp3_sp3_13 N4 C24 C25 C26 -60.000 10.0 3 +M9Y const_3 C21 C22 C8 C9 0.000 0.0 1 +M9Y const_4 C22 C8 C9 C10 0.000 0.0 1 +M9Y const_5 C11 C21 C22 C8 0.000 0.0 1 +M9Y const_6 C10 C11 C21 C20 180.000 0.0 1 +M9Y const_7 C19 C20 C21 C11 0.000 0.0 1 +M9Y const_8 C9 C10 C11 N1 180.000 0.0 1 +M9Y const_9 C10 C11 N1 C12 0.000 0.0 1 +M9Y const_10 C11 C10 C9 C8 0.000 0.0 1 +M9Y const_11 N1 C19 C20 C21 0.000 0.0 1 +M9Y const_12 C20 C19 N1 C12 180.000 0.0 1 +M9Y sp2_sp3_2 C11 N1 C12 C13 -90.000 20.0 6 +M9Y sp3_sp3_14 N1 C12 C13 C14 180.000 10.0 3 +M9Y sp3_sp3_15 C12 C13 C14 C18 -60.000 10.0 3 +M9Y sp3_sp3_16 C13 C14 C18 C17 180.000 10.0 3 +M9Y sp3_sp3_17 C13 C14 C15 C16 60.000 10.0 3 +M9Y sp3_sp3_18 N2 C17 C18 C14 -60.000 10.0 3 +M9Y sp3_sp3_19 C18 C17 N2 C16 60.000 10.0 3 +M9Y sp3_sp3_20 C15 C16 N2 C17 -60.000 10.0 3 +M9Y sp3_sp3_21 C14 C15 C16 N2 60.000 10.0 3 +M9Y sp3_sp3_22 C C1 N C2 -60.000 10.0 3 +M9Y sp3_sp3_23 C3 C2 N C1 180.000 10.0 3 +M9Y const_13 C4 C5 N3 C7 180.000 0.0 1 +M9Y const_14 C4 C5 C6 S 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -442,60 +531,108 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -M9Y chir_1 C F1 F F2 both -M9Y chir_2 C23 N4 C6 C28 both -M9Y chir_3 N4 C23 C24 C27 both -M9Y chir_4 C14 C13 C18 C15 both -M9Y chir_5 N C1 C2 H3 both -M9Y chir_6 N2 C17 C16 H40 both +M9Y chir_1 C F1 F F2 both +M9Y chir_2 C23 N4 C6 C28 both +M9Y chir_3 N4 C23 C24 C27 both +M9Y chir_4 C14 C13 C18 C15 both +M9Y chir_5 N C1 C2 H3 both +M9Y chir_6 N2 C17 C16 H40 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -M9Y plan-1 C10 0.020 -M9Y plan-1 C11 0.020 -M9Y plan-1 C12 0.020 -M9Y plan-1 C19 0.020 -M9Y plan-1 C20 0.020 -M9Y plan-1 C21 0.020 -M9Y plan-1 C22 0.020 -M9Y plan-1 C7 0.020 -M9Y plan-1 C8 0.020 -M9Y plan-1 C9 0.020 -M9Y plan-1 H26 0.020 -M9Y plan-1 H27 0.020 -M9Y plan-1 H28 0.020 -M9Y plan-1 H29 0.020 -M9Y plan-1 H30 0.020 -M9Y plan-1 N1 0.020 -M9Y plan-2 C23 0.020 -M9Y plan-2 C4 0.020 -M9Y plan-2 C5 0.020 -M9Y plan-2 C6 0.020 -M9Y plan-2 C7 0.020 -M9Y plan-2 C8 0.020 -M9Y plan-2 N3 0.020 -M9Y plan-2 S 0.020 +M9Y plan-1 C23 0.020 +M9Y plan-1 C4 0.020 +M9Y plan-1 C5 0.020 +M9Y plan-1 C6 0.020 +M9Y plan-1 C7 0.020 +M9Y plan-1 C8 0.020 +M9Y plan-1 N3 0.020 +M9Y plan-1 S 0.020 +M9Y plan-2 C10 0.020 +M9Y plan-2 C11 0.020 +M9Y plan-2 C20 0.020 +M9Y plan-2 C21 0.020 +M9Y plan-2 C22 0.020 +M9Y plan-2 C7 0.020 +M9Y plan-2 C8 0.020 +M9Y plan-2 C9 0.020 +M9Y plan-2 H26 0.020 +M9Y plan-2 H27 0.020 +M9Y plan-2 H28 0.020 +M9Y plan-2 N1 0.020 +M9Y plan-3 C10 0.020 +M9Y plan-3 C11 0.020 +M9Y plan-3 C12 0.020 +M9Y plan-3 C19 0.020 +M9Y plan-3 C20 0.020 +M9Y plan-3 C21 0.020 +M9Y plan-3 C22 0.020 +M9Y plan-3 H29 0.020 +M9Y plan-3 H30 0.020 +M9Y plan-3 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +M9Y ring-1 C5 YES +M9Y ring-1 N3 YES +M9Y ring-1 C7 YES +M9Y ring-1 S YES +M9Y ring-1 C6 YES +M9Y ring-2 C23 NO +M9Y ring-2 C32 NO +M9Y ring-2 C31 NO +M9Y ring-2 C30 NO +M9Y ring-2 C29 NO +M9Y ring-2 C28 NO +M9Y ring-3 N4 NO +M9Y ring-3 C27 NO +M9Y ring-3 C26 NO +M9Y ring-3 C25 NO +M9Y ring-3 C24 NO +M9Y ring-4 C8 YES +M9Y ring-4 C22 YES +M9Y ring-4 C21 YES +M9Y ring-4 C11 YES +M9Y ring-4 C10 YES +M9Y ring-4 C9 YES +M9Y ring-5 C21 YES +M9Y ring-5 C11 YES +M9Y ring-5 C20 YES +M9Y ring-5 C19 YES +M9Y ring-5 N1 YES +M9Y ring-6 C14 NO +M9Y ring-6 C18 NO +M9Y ring-6 C17 NO +M9Y ring-6 N2 NO +M9Y ring-6 C16 NO +M9Y ring-6 C15 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -M9Y SMILES ACDLabs 12.01 FC(F)(F)CNCC#Cc1c(sc(n1)c3cc2ccn(c2cc3)CCC4CCNCC4)C5(CCCCC5)N6CCCC6 -M9Y InChI InChI 1.03 InChI=1S/C33H42F3N5S/c34-33(35,36)24-38-16-6-7-28-30(32(14-2-1-3-15-32)41-19-4-5-20-41)42-31(39-28)27-8-9-29-26(23-27)13-22-40(29)21-12-25-10-17-37-18-11-25/h8-9,13,22-23,25,37-38H,1-5,10-12,14-21,24H2 -M9Y InChIKey InChI 1.03 RQISOXZUFXHDIM-UHFFFAOYSA-N -M9Y SMILES_CANONICAL CACTVS 3.385 FC(F)(F)CNCC#Cc1nc(sc1C2(CCCCC2)N3CCCC3)c4ccc5n(CCC6CCNCC6)ccc5c4 -M9Y SMILES CACTVS 3.385 FC(F)(F)CNCC#Cc1nc(sc1C2(CCCCC2)N3CCCC3)c4ccc5n(CCC6CCNCC6)ccc5c4 -M9Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc2c(ccn2CCC3CCNCC3)cc1c4nc(c(s4)C5(CCCCC5)N6CCCC6)C#CCNCC(F)(F)F -M9Y SMILES "OpenEye OEToolkits" 2.0.7 c1cc2c(ccn2CCC3CCNCC3)cc1c4nc(c(s4)C5(CCCCC5)N6CCCC6)C#CCNCC(F)(F)F +M9Y SMILES ACDLabs 12.01 "FC(F)(F)CNCC#Cc1c(sc(n1)c3cc2ccn(c2cc3)CCC4CCNCC4)C5(CCCCC5)N6CCCC6" +M9Y InChI InChI 1.03 "InChI=1S/C33H42F3N5S/c34-33(35,36)24-38-16-6-7-28-30(32(14-2-1-3-15-32)41-19-4-5-20-41)42-31(39-28)27-8-9-29-26(23-27)13-22-40(29)21-12-25-10-17-37-18-11-25/h8-9,13,22-23,25,37-38H,1-5,10-12,14-21,24H2" +M9Y InChIKey InChI 1.03 RQISOXZUFXHDIM-UHFFFAOYSA-N +M9Y SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)CNCC#Cc1nc(sc1C2(CCCCC2)N3CCCC3)c4ccc5n(CCC6CCNCC6)ccc5c4" +M9Y SMILES CACTVS 3.385 "FC(F)(F)CNCC#Cc1nc(sc1C2(CCCCC2)N3CCCC3)c4ccc5n(CCC6CCNCC6)ccc5c4" +M9Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(ccn2CCC3CCNCC3)cc1c4nc(c(s4)C5(CCCCC5)N6CCCC6)C#CCNCC(F)(F)F" +M9Y SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(ccn2CCC3CCNCC3)cc1c4nc(c(s4)C5(CCCCC5)N6CCCC6)C#CCNCC(F)(F)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -M9Y acedrg 243 "dictionary generator" -M9Y acedrg_database 11 "data source" -M9Y rdkit 2017.03.2 "Chemoinformatics tool" -M9Y refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +M9Y acedrg 326 "dictionary generator" +M9Y acedrg_database 12 "data source" +M9Y rdkit 2023.03.3 "Chemoinformatics tool" +M9Y servalcat 0.4.120 'optimization tool' diff --git a/m/MB9.cif b/m/MB9.cif index f5e01037e..e841968b2 100644 --- a/m/MB9.cif +++ b/m/MB9.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,112 +7,159 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MB9 MB9 "(4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile" NON-POLYMER 40 23 . -# +MB9 MB9 "(4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile" NON-POLYMER 40 23 . + data_comp_MB9 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MB9 C1K C CH2 0 -15.207 33.840 -0.997 -MB9 C1I C CH2 0 -14.077 33.678 -2.005 -MB9 N1M N NT1 0 -13.270 34.898 -2.133 -MB9 C1J C CH2 0 -14.116 36.032 -2.524 -MB9 C1L C CH2 0 -15.188 36.293 -1.478 -MB9 C1W C CT 0 -16.102 35.076 -1.235 -MB9 N1N N NR6 0 -16.950 34.875 -2.430 -MB9 C1O C CR6 0 -18.072 35.547 -2.751 -MB9 O1C O O 0 -18.599 35.407 -3.862 -MB9 C1Q C CR56 0 -18.588 36.428 -1.698 -MB9 N1V N NT 0 -19.603 37.403 -1.756 -MB9 C1A C CH3 0 -20.369 37.818 -2.931 -MB9 C1T C CR56 0 -19.735 37.953 -0.469 -MB9 C1H C CR16 0 -20.580 38.956 0.007 -MB9 C1P C CR6 0 -20.495 39.294 1.348 -MB9 CL1D CL CL 0 -21.540 40.545 1.970 -MB9 C1F C CR16 0 -19.601 38.665 2.218 -MB9 C1G C CR16 0 -18.762 37.669 1.747 -MB9 C1S C CR56 0 -18.819 37.299 0.390 -MB9 C1R C CR56 0 -18.115 36.339 -0.408 -MB9 C1U C CH1 0 -17.041 35.365 -0.032 -MB9 C1E C CSP 0 -17.727 34.168 0.476 -MB9 N1B N NSP 0 -18.212 33.216 0.896 -MB9 H1K H H 0 -15.764 33.038 -1.026 -MB9 H1KA H H 0 -14.825 33.901 -0.098 -MB9 H1I H H 0 -13.497 32.940 -1.724 -MB9 H1IA H H 0 -14.453 33.450 -2.880 -MB9 HN1M H H 0 -12.640 34.773 -2.750 -MB9 H1J H H 0 -14.539 35.838 -3.387 -MB9 H1JA H H 0 -13.559 36.831 -2.629 -MB9 H1L H H 0 -15.735 37.051 -1.766 -MB9 H1LA H H 0 -14.759 36.540 -0.635 -MB9 HN1N H H 0 -16.689 34.249 -2.984 -MB9 H1A H H 0 -20.711 38.713 -2.797 -MB9 H1AA H H 0 -21.107 37.207 -3.066 -MB9 H1AB H H 0 -19.794 37.808 -3.709 -MB9 H1H H H 0 -21.180 39.382 -0.564 -MB9 H1F H H 0 -19.566 38.915 3.123 -MB9 H1G H H 0 -18.153 37.237 2.328 -MB9 H1U H H 0 -16.514 35.747 0.701 +MB9 C1K C1K C CH2 0 -15.170 33.842 -0.967 +MB9 C1I C1I C CH2 0 -14.031 33.669 -1.965 +MB9 N1M N1M N N31 0 -13.249 34.907 -2.179 +MB9 C1J C1J C CH2 0 -14.098 36.062 -2.545 +MB9 C1L C1L C CH2 0 -15.199 36.306 -1.522 +MB9 C1W C1W C CT 0 -16.105 35.063 -1.246 +MB9 N1N N1N N NH1 0 -16.988 34.859 -2.425 +MB9 C1O C1O C CR6 0 -18.178 35.457 -2.721 +MB9 O1C O1C O O 0 -18.722 35.235 -3.811 +MB9 C1Q C1Q C CR56 0 -18.688 36.366 -1.682 +MB9 N1V N1V N NH0 0 -19.692 37.325 -1.711 +MB9 C1A C1A C CH3 0 -20.498 37.725 -2.862 +MB9 C1T C1T C CR56 0 -19.791 37.895 -0.453 +MB9 C1H C1H C CR16 0 -20.631 38.905 0.018 +MB9 C1P C1P C CR6 0 -20.503 39.265 1.344 +MB9 CL1D CL1D CL CL 0 -21.535 40.524 1.973 +MB9 C1F C1F C CR16 0 -19.585 38.669 2.206 +MB9 C1G C1G C CR16 0 -18.755 37.669 1.743 +MB9 C1S C1S C CR56 0 -18.852 37.273 0.402 +MB9 C1R C1R C CR56 0 -18.166 36.303 -0.391 +MB9 C1U C1U C CH1 0 -17.079 35.326 -0.058 +MB9 C1E C1E C CSP 0 -17.792 34.144 0.451 +MB9 N1B N1B N NSP 0 -18.344 33.228 0.846 +MB9 H1K H1K H H 0 -14.786 33.933 -0.070 +MB9 H1KA H1KA H H 0 -15.710 33.025 -0.972 +MB9 H1I H1I H H 0 -14.397 33.368 -2.825 +MB9 H1IA H1IA H H 0 -13.427 32.968 -1.643 +MB9 HN1M HN1M H H 0 -12.632 34.775 -2.798 +MB9 H1J H1J H H 0 -14.498 35.906 -3.427 +MB9 H1JA H1JA H H 0 -13.535 36.861 -2.612 +MB9 H1L H1L H H 0 -15.761 37.042 -1.839 +MB9 H1LA H1LA H H 0 -14.785 36.593 -0.681 +MB9 HN1N HN1N H H 0 -16.726 34.284 -3.028 +MB9 H1A H1A H H 0 -21.396 37.941 -2.573 +MB9 H1AA H1AA H H 0 -20.537 37.002 -3.501 +MB9 H1AB H1AB H H 0 -20.100 38.502 -3.279 +MB9 H1H H1H H H 0 -21.256 39.319 -0.540 +MB9 H1F H1F H H 0 -19.529 38.943 3.100 +MB9 H1G H1G H H 0 -18.126 37.258 2.316 +MB9 H1U H1U H H 0 -16.557 35.674 0.682 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MB9 C1K C[6](C[6,6]C[6]2N[6])(C[6]N[6]HH)(H)2{1|C<2>,1|C<4>,2|C<3>,5|H<1>} +MB9 C1I C[6](C[6]C[6,6]HH)(N[6]C[6]H)(H)2{1|N<3>,2|C<4>,2|H<1>} +MB9 N1M N[6](C[6]C[6]HH)2(H){1|C<4>,4|H<1>} +MB9 C1J C[6](C[6]C[6,6]HH)(N[6]C[6]H)(H)2{1|N<3>,2|C<4>,2|H<1>} +MB9 C1L C[6](C[6,6]C[6]2N[6])(C[6]N[6]HH)(H)2{1|C<2>,1|C<4>,2|C<3>,5|H<1>} +MB9 C1W C[6,6](C[6]C[5a,6]CH)(C[6]C[6]HH)2(N[6]C[6]H){1|N<3>,1|O<1>,2|C<3>,4|H<1>} +MB9 N1N N[6](C[6]C[5a,6]O)(C[6,6]C[6]3)(H){1|C<2>,1|C<3>,1|N<3>,2|C<4>,5|H<1>} +MB9 C1O C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6,6]H)(O){2|C<3>,4|C<4>} +MB9 O1C O(C[6]C[5a,6]N[6]) +MB9 C1Q C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]N[6]O){1|C<2>,1|C<4>,2|C<3>,2|H<1>} +MB9 N1V N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CH3){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>} +MB9 C1A C(N[5a]C[5a,6a]C[5a,6])(H)3 +MB9 C1T C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>} +MB9 C1H C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]Cl)(H){1|C<4>,1|H<1>,3|C<3>} +MB9 C1P C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(Cl){1|C<3>,1|H<1>,1|N<3>} +MB9 CL1D Cl(C[6a]C[6a]2) +MB9 C1F C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]Cl)(H){1|H<1>,2|C<3>} +MB9 C1G C[6a](C[5a,6a]C[5a,6a]C[5a,6])(C[6a]C[6a]H)(H){1|Cl<1>,1|C<4>,1|N<3>,2|C<3>} +MB9 C1S C[5a,6a](C[5a,6]C[5a,6]C[6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<2>,2|C<3>,2|C<4>,3|H<1>} +MB9 C1R C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]C[6])(C[6]C[6,6]CH){1|H<1>,1|N<3>,1|O<1>,2|C<3>,3|C<4>} +MB9 C1U C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6,6]C[6]2N[6])(CN)(H){1|N<3>,2|C<4>,3|C<3>,5|H<1>} +MB9 C1E C(C[6]C[5a,6]C[6,6]H)(N) +MB9 N1B N(CC[6]) +MB9 H1K H(C[6]C[6,6]C[6]H) +MB9 H1KA H(C[6]C[6,6]C[6]H) +MB9 H1I H(C[6]C[6]N[6]H) +MB9 H1IA H(C[6]C[6]N[6]H) +MB9 HN1M H(N[6]C[6]2) +MB9 H1J H(C[6]C[6]N[6]H) +MB9 H1JA H(C[6]C[6]N[6]H) +MB9 H1L H(C[6]C[6,6]C[6]H) +MB9 H1LA H(C[6]C[6,6]C[6]H) +MB9 HN1N H(N[6]C[6,6]C[6]) +MB9 H1A H(CN[5a]HH) +MB9 H1AA H(CN[5a]HH) +MB9 H1AB H(CN[5a]HH) +MB9 H1H H(C[6a]C[5a,6a]C[6a]) +MB9 H1F H(C[6a]C[6a]2) +MB9 H1G H(C[6a]C[5a,6a]C[6a]) +MB9 H1U H(C[6]C[5a,6]C[6,6]C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MB9 C1K C1I SINGLE n 1.520 0.0100 1.520 0.0100 -MB9 C1K C1W SINGLE n 1.537 0.0106 1.537 0.0106 -MB9 C1I N1M SINGLE n 1.467 0.0111 1.467 0.0111 -MB9 N1M C1J SINGLE n 1.467 0.0111 1.467 0.0111 -MB9 C1J C1L SINGLE n 1.520 0.0100 1.520 0.0100 -MB9 C1L C1W SINGLE n 1.537 0.0106 1.537 0.0106 -MB9 C1W N1N SINGLE n 1.461 0.0161 1.461 0.0161 -MB9 C1W C1U SINGLE n 1.536 0.0155 1.536 0.0155 -MB9 N1N C1O SINGLE n 1.337 0.0122 1.337 0.0122 -MB9 C1O O1C DOUBLE n 1.237 0.0100 1.237 0.0100 -MB9 C1O C1Q SINGLE n 1.451 0.0200 1.451 0.0200 -MB9 C1Q N1V SINGLE y 1.404 0.0200 1.404 0.0200 -MB9 C1Q C1R DOUBLE y 1.374 0.0116 1.374 0.0116 -MB9 N1V C1A SINGLE n 1.461 0.0100 1.461 0.0100 -MB9 N1V C1T SINGLE y 1.408 0.0200 1.408 0.0200 -MB9 C1T C1H DOUBLE y 1.392 0.0100 1.392 0.0100 -MB9 C1T C1S SINGLE y 1.413 0.0100 1.413 0.0100 -MB9 C1H C1P SINGLE y 1.385 0.0100 1.385 0.0100 -MB9 C1P CL1D SINGLE n 1.744 0.0100 1.744 0.0100 -MB9 C1P C1F DOUBLE y 1.395 0.0100 1.395 0.0100 -MB9 C1F C1G SINGLE y 1.380 0.0100 1.380 0.0100 -MB9 C1G C1S DOUBLE y 1.401 0.0100 1.401 0.0100 -MB9 C1S C1R SINGLE y 1.433 0.0100 1.433 0.0100 -MB9 C1R C1U SINGLE n 1.496 0.0100 1.496 0.0100 -MB9 C1U C1E SINGLE n 1.468 0.0121 1.468 0.0121 -MB9 C1E N1B TRIPLE n 1.149 0.0200 1.149 0.0200 -MB9 C1K H1K SINGLE n 1.089 0.0100 0.978 0.0154 -MB9 C1K H1KA SINGLE n 1.089 0.0100 0.978 0.0154 -MB9 C1I H1I SINGLE n 1.089 0.0100 0.980 0.0172 -MB9 C1I H1IA SINGLE n 1.089 0.0100 0.980 0.0172 -MB9 N1M HN1M SINGLE n 1.036 0.0160 0.890 0.0200 -MB9 C1J H1J SINGLE n 1.089 0.0100 0.980 0.0172 -MB9 C1J H1JA SINGLE n 1.089 0.0100 0.980 0.0172 -MB9 C1L H1L SINGLE n 1.089 0.0100 0.978 0.0154 -MB9 C1L H1LA SINGLE n 1.089 0.0100 0.978 0.0154 -MB9 N1N HN1N SINGLE n 1.016 0.0100 0.875 0.0200 -MB9 C1A H1A SINGLE n 1.089 0.0100 0.968 0.0100 -MB9 C1A H1AA SINGLE n 1.089 0.0100 0.968 0.0100 -MB9 C1A H1AB SINGLE n 1.089 0.0100 0.968 0.0100 -MB9 C1H H1H SINGLE n 1.082 0.0130 0.932 0.0200 -MB9 C1F H1F SINGLE n 1.082 0.0130 0.939 0.0105 -MB9 C1G H1G SINGLE n 1.082 0.0130 0.946 0.0118 -MB9 C1U H1U SINGLE n 1.089 0.0100 0.980 0.0100 +MB9 C1K C1I SINGLE n 1.513 0.0142 1.513 0.0142 +MB9 C1K C1W SINGLE n 1.544 0.0122 1.544 0.0122 +MB9 C1I N1M SINGLE n 1.465 0.0166 1.465 0.0166 +MB9 N1M C1J SINGLE n 1.465 0.0166 1.465 0.0166 +MB9 C1J C1L SINGLE n 1.513 0.0142 1.513 0.0142 +MB9 C1L C1W SINGLE n 1.544 0.0122 1.544 0.0122 +MB9 C1W N1N SINGLE n 1.459 0.0168 1.459 0.0168 +MB9 C1W C1U SINGLE n 1.546 0.0100 1.546 0.0100 +MB9 N1N C1O SINGLE n 1.357 0.0100 1.357 0.0100 +MB9 C1O O1C DOUBLE n 1.238 0.0100 1.238 0.0100 +MB9 C1O C1Q SINGLE n 1.454 0.0169 1.454 0.0169 +MB9 C1Q N1V SINGLE y 1.379 0.0109 1.379 0.0109 +MB9 C1Q C1R DOUBLE y 1.402 0.0200 1.402 0.0200 +MB9 N1V C1A SINGLE n 1.458 0.0100 1.458 0.0100 +MB9 N1V C1T SINGLE y 1.376 0.0116 1.376 0.0116 +MB9 C1T C1H DOUBLE y 1.392 0.0100 1.392 0.0100 +MB9 C1T C1S SINGLE y 1.414 0.0100 1.414 0.0100 +MB9 C1H C1P SINGLE y 1.381 0.0100 1.381 0.0100 +MB9 C1P CL1D SINGLE n 1.745 0.0100 1.745 0.0100 +MB9 C1P C1F DOUBLE y 1.395 0.0100 1.395 0.0100 +MB9 C1F C1G SINGLE y 1.380 0.0100 1.380 0.0100 +MB9 C1G C1S DOUBLE y 1.401 0.0100 1.401 0.0100 +MB9 C1S C1R SINGLE y 1.433 0.0100 1.433 0.0100 +MB9 C1R C1U SINGLE n 1.497 0.0100 1.497 0.0100 +MB9 C1U C1E SINGLE n 1.469 0.0100 1.469 0.0100 +MB9 C1E N1B TRIPLE n 1.140 0.0112 1.140 0.0112 +MB9 C1K H1K SINGLE n 1.092 0.0100 0.979 0.0160 +MB9 C1K H1KA SINGLE n 1.092 0.0100 0.979 0.0160 +MB9 C1I H1I SINGLE n 1.092 0.0100 0.980 0.0172 +MB9 C1I H1IA SINGLE n 1.092 0.0100 0.980 0.0172 +MB9 N1M HN1M SINGLE n 1.018 0.0520 0.884 0.0200 +MB9 C1J H1J SINGLE n 1.092 0.0100 0.980 0.0172 +MB9 C1J H1JA SINGLE n 1.092 0.0100 0.980 0.0172 +MB9 C1L H1L SINGLE n 1.092 0.0100 0.979 0.0160 +MB9 C1L H1LA SINGLE n 1.092 0.0100 0.979 0.0160 +MB9 N1N HN1N SINGLE n 1.013 0.0120 0.871 0.0200 +MB9 C1A H1A SINGLE n 1.092 0.0100 0.967 0.0104 +MB9 C1A H1AA SINGLE n 1.092 0.0100 0.967 0.0104 +MB9 C1A H1AB SINGLE n 1.092 0.0100 0.967 0.0104 +MB9 C1H H1H SINGLE n 1.085 0.0150 0.935 0.0180 +MB9 C1F H1F SINGLE n 1.085 0.0150 0.937 0.0101 +MB9 C1G H1G SINGLE n 1.085 0.0150 0.945 0.0148 +MB9 C1U H1U SINGLE n 1.092 0.0100 0.968 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -121,85 +167,86 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MB9 C1I C1K C1W 112.392 2.23 -MB9 C1I C1K H1K 109.411 1.50 -MB9 C1I C1K H1KA 109.411 1.50 -MB9 C1W C1K H1K 108.986 1.50 -MB9 C1W C1K H1KA 108.986 1.50 -MB9 H1K C1K H1KA 107.853 1.50 -MB9 C1K C1I N1M 111.216 1.96 -MB9 C1K C1I H1I 109.535 1.50 -MB9 C1K C1I H1IA 109.535 1.50 -MB9 N1M C1I H1I 109.326 1.50 -MB9 N1M C1I H1IA 109.326 1.50 -MB9 H1I C1I H1IA 108.200 1.50 -MB9 C1I N1M C1J 110.415 1.50 -MB9 C1I N1M HN1M 109.383 3.00 -MB9 C1J N1M HN1M 109.383 3.00 -MB9 N1M C1J C1L 111.216 1.96 -MB9 N1M C1J H1J 109.326 1.50 -MB9 N1M C1J H1JA 109.326 1.50 -MB9 C1L C1J H1J 109.535 1.50 -MB9 C1L C1J H1JA 109.535 1.50 -MB9 H1J C1J H1JA 108.200 1.50 -MB9 C1J C1L C1W 112.392 2.23 -MB9 C1J C1L H1L 109.411 1.50 -MB9 C1J C1L H1LA 109.411 1.50 -MB9 C1W C1L H1L 108.986 1.50 -MB9 C1W C1L H1LA 108.986 1.50 -MB9 H1L C1L H1LA 107.853 1.50 -MB9 C1K C1W C1L 109.649 2.11 -MB9 C1K C1W N1N 111.005 2.13 -MB9 C1K C1W C1U 112.399 2.36 -MB9 C1L C1W N1N 111.005 2.13 -MB9 C1L C1W C1U 112.399 2.36 -MB9 N1N C1W C1U 107.003 1.85 -MB9 C1W N1N C1O 123.636 3.00 -MB9 C1W N1N HN1N 118.103 2.25 -MB9 C1O N1N HN1N 118.261 1.50 -MB9 N1N C1O O1C 121.573 1.50 -MB9 N1N C1O C1Q 112.967 2.30 -MB9 O1C C1O C1Q 125.459 2.38 -MB9 C1O C1Q N1V 128.588 3.00 -MB9 C1O C1Q C1R 123.126 2.17 -MB9 N1V C1Q C1R 108.287 1.82 -MB9 C1Q N1V C1A 126.456 3.00 -MB9 C1Q N1V C1T 107.579 1.50 -MB9 C1A N1V C1T 123.873 2.87 -MB9 N1V C1A H1A 109.432 1.50 -MB9 N1V C1A H1AA 109.432 1.50 -MB9 N1V C1A H1AB 109.432 1.50 -MB9 H1A C1A H1AA 109.470 1.50 -MB9 H1A C1A H1AB 109.470 1.50 -MB9 H1AA C1A H1AB 109.470 1.50 -MB9 N1V C1T C1H 130.176 1.50 -MB9 N1V C1T C1S 108.568 1.68 -MB9 C1H C1T C1S 121.255 1.50 -MB9 C1T C1H C1P 118.638 1.50 -MB9 C1T C1H H1H 120.272 1.50 -MB9 C1P C1H H1H 121.090 1.50 -MB9 C1H C1P CL1D 118.477 1.50 -MB9 C1H C1P C1F 122.989 1.50 -MB9 CL1D C1P C1F 118.534 1.50 -MB9 C1P C1F C1G 119.906 1.50 -MB9 C1P C1F H1F 120.305 1.50 -MB9 C1G C1F H1F 119.789 1.50 -MB9 C1F C1G C1S 118.447 1.50 -MB9 C1F C1G H1G 121.124 1.50 -MB9 C1S C1G H1G 120.429 1.50 -MB9 C1T C1S C1G 118.764 1.50 -MB9 C1T C1S C1R 106.820 1.50 -MB9 C1G C1S C1R 134.416 1.50 -MB9 C1Q C1R C1S 106.493 1.50 -MB9 C1Q C1R C1U 123.247 2.35 -MB9 C1S C1R C1U 130.261 1.70 -MB9 C1W C1U C1R 110.406 1.50 -MB9 C1W C1U C1E 111.459 1.84 -MB9 C1W C1U H1U 108.918 1.50 -MB9 C1R C1U C1E 109.471 3.00 -MB9 C1R C1U H1U 108.666 1.50 -MB9 C1E C1U H1U 108.172 1.50 -MB9 C1U C1E N1B 177.116 1.87 +MB9 C1I C1K C1W 113.177 1.50 +MB9 C1I C1K H1K 109.234 1.50 +MB9 C1I C1K H1KA 109.234 1.50 +MB9 C1W C1K H1K 109.061 1.50 +MB9 C1W C1K H1KA 109.061 1.50 +MB9 H1K C1K H1KA 107.838 1.50 +MB9 C1K C1I N1M 111.391 3.00 +MB9 C1K C1I H1I 109.663 1.50 +MB9 C1K C1I H1IA 109.663 1.50 +MB9 N1M C1I H1I 109.249 1.50 +MB9 N1M C1I H1IA 109.249 1.50 +MB9 H1I C1I H1IA 107.881 1.50 +MB9 C1I N1M C1J 110.704 1.50 +MB9 C1I N1M HN1M 110.291 3.00 +MB9 C1J N1M HN1M 110.291 3.00 +MB9 N1M C1J C1L 111.391 3.00 +MB9 N1M C1J H1J 109.249 1.50 +MB9 N1M C1J H1JA 109.249 1.50 +MB9 C1L C1J H1J 109.663 1.50 +MB9 C1L C1J H1JA 109.663 1.50 +MB9 H1J C1J H1JA 107.881 1.50 +MB9 C1J C1L C1W 113.177 1.50 +MB9 C1J C1L H1L 109.234 1.50 +MB9 C1J C1L H1LA 109.234 1.50 +MB9 C1W C1L H1L 109.061 1.50 +MB9 C1W C1L H1LA 109.061 1.50 +MB9 H1L C1L H1LA 107.838 1.50 +MB9 C1K C1W C1L 107.815 1.50 +MB9 C1K C1W N1N 110.981 3.00 +MB9 C1K C1W C1U 111.430 1.50 +MB9 C1L C1W N1N 110.981 3.00 +MB9 C1L C1W C1U 111.430 1.50 +MB9 N1N C1W C1U 107.103 3.00 +MB9 C1W N1N C1O 123.829 3.00 +MB9 C1W N1N HN1N 118.456 3.00 +MB9 C1O N1N HN1N 117.715 3.00 +MB9 N1N C1O O1C 121.088 1.50 +MB9 N1N C1O C1Q 114.209 1.50 +MB9 O1C C1O C1Q 124.703 3.00 +MB9 C1O C1Q N1V 127.732 3.00 +MB9 C1O C1Q C1R 123.194 1.50 +MB9 N1V C1Q C1R 109.075 1.50 +MB9 C1Q N1V C1A 127.172 1.50 +MB9 C1Q N1V C1T 108.008 1.50 +MB9 C1A N1V C1T 124.820 1.50 +MB9 N1V C1A H1A 109.471 1.50 +MB9 N1V C1A H1AA 109.471 1.50 +MB9 N1V C1A H1AB 109.471 1.50 +MB9 H1A C1A H1AA 109.439 1.50 +MB9 H1A C1A H1AB 109.439 1.50 +MB9 H1AA C1A H1AB 109.439 1.50 +MB9 N1V C1T C1H 129.775 1.50 +MB9 N1V C1T C1S 108.664 1.50 +MB9 C1H C1T C1S 121.561 1.50 +MB9 C1T C1H C1P 117.240 1.50 +MB9 C1T C1H H1H 121.043 1.50 +MB9 C1P C1H H1H 121.717 1.50 +MB9 C1H C1P CL1D 118.529 1.50 +MB9 C1H C1P C1F 123.165 1.50 +MB9 CL1D C1P C1F 118.297 1.50 +MB9 C1P C1F C1G 120.209 1.50 +MB9 C1P C1F H1F 120.155 1.50 +MB9 C1G C1F H1F 119.636 1.50 +MB9 C1F C1G C1S 118.683 1.50 +MB9 C1F C1G H1G 120.931 1.50 +MB9 C1S C1G H1G 120.386 1.50 +MB9 C1T C1S C1G 119.142 1.50 +MB9 C1T C1S C1R 107.100 1.50 +MB9 C1G C1S C1R 133.758 1.50 +MB9 C1Q C1R C1S 107.153 1.50 +MB9 C1Q C1R C1U 123.585 3.00 +MB9 C1S C1R C1U 129.262 3.00 +MB9 C1W C1U C1R 110.192 2.42 +MB9 C1W C1U C1E 110.654 3.00 +MB9 C1W C1U H1U 107.301 1.50 +MB9 C1R C1U C1E 110.245 3.00 +MB9 C1R C1U H1U 108.875 1.50 +MB9 C1E C1U H1U 107.178 3.00 +MB9 C1U C1E N1B 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -210,28 +257,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MB9 sp3_sp3_1 N1M C1I C1K C1W 60.000 10.0 3 -MB9 sp3_sp3_40 C1I C1K C1W C1L 180.000 10.0 3 -MB9 sp2_sp3_13 C1Q N1V C1A H1A 150.000 10.0 6 -MB9 const_32 C1H C1T N1V C1A 0.000 10.0 2 -MB9 const_sp2_sp2_2 C1P C1H C1T N1V 180.000 5.0 2 -MB9 const_34 C1G C1S C1T N1V 180.000 10.0 2 -MB9 const_sp2_sp2_6 C1T C1H C1P CL1D 180.000 5.0 2 -MB9 const_10 C1G C1F C1P CL1D 180.000 10.0 2 -MB9 const_13 C1P C1F C1G C1S 0.000 10.0 2 -MB9 const_17 C1F C1G C1S C1T 0.000 10.0 2 -MB9 const_37 C1Q C1R C1S C1T 0.000 10.0 2 -MB9 sp2_sp3_8 C1Q C1R C1U C1E 120.000 10.0 6 -MB9 sp3_sp3_10 C1K C1I N1M C1J -60.000 10.0 3 -MB9 sp3_sp3_16 C1L C1J N1M C1I 60.000 10.0 3 -MB9 sp3_sp3_22 N1M C1J C1L C1W -60.000 10.0 3 -MB9 sp3_sp3_31 C1J C1L C1W C1K 60.000 10.0 3 -MB9 sp3_sp3_53 C1E C1U C1W C1K 180.000 10.0 3 -MB9 sp2_sp3_3 C1O N1N C1W C1K -120.000 10.0 6 -MB9 sp2_sp2_3 O1C C1O N1N C1W 180.000 5.0 2 -MB9 sp2_sp2_8 O1C C1O C1Q N1V 0.000 5.0 2 -MB9 const_28 C1O C1Q N1V C1A 0.000 10.0 2 -MB9 const_22 C1O C1Q C1R C1S 180.000 10.0 2 +MB9 sp3_sp3_1 N1M C1I C1K C1W 60.000 10.0 3 +MB9 sp3_sp3_2 C1I C1K C1W C1L 180.000 10.0 3 +MB9 sp2_sp3_1 C1Q N1V C1A H1A 150.000 20.0 6 +MB9 const_0 C1H C1T N1V C1A 0.000 0.0 1 +MB9 const_1 C1P C1H C1T N1V 180.000 0.0 1 +MB9 const_2 C1G C1S C1T N1V 180.000 0.0 1 +MB9 const_3 C1T C1H C1P CL1D 180.000 0.0 1 +MB9 const_4 C1G C1F C1P CL1D 180.000 0.0 1 +MB9 const_5 C1P C1F C1G C1S 0.000 0.0 1 +MB9 const_6 C1F C1G C1S C1T 0.000 0.0 1 +MB9 const_7 C1Q C1R C1S C1T 0.000 0.0 1 +MB9 sp2_sp3_2 C1Q C1R C1U C1E 120.000 20.0 6 +MB9 sp3_sp3_3 C1K C1I N1M C1J -60.000 10.0 3 +MB9 sp3_sp3_4 C1L C1J N1M C1I 60.000 10.0 3 +MB9 sp3_sp3_5 N1M C1J C1L C1W -60.000 10.0 3 +MB9 sp3_sp3_6 C1J C1L C1W C1K 60.000 10.0 3 +MB9 sp3_sp3_7 C1E C1U C1W C1K 180.000 10.0 3 +MB9 sp2_sp3_3 C1O N1N C1W C1K -120.000 20.0 6 +MB9 sp2_sp2_1 O1C C1O N1N C1W 180.000 5.0 1 +MB9 sp2_sp2_2 O1C C1O C1Q N1V 0.000 5.0 1 +MB9 const_8 C1O C1Q N1V C1A 0.000 0.0 1 +MB9 const_9 C1O C1Q C1R C1S 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -240,57 +288,95 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -MB9 chir_1 C1W N1N C1U C1K both -MB9 chir_2 C1U C1E C1W C1R negative -MB9 chir_3 N1M C1I C1J HN1M both +MB9 chir_1 C1U C1E C1W C1R negative +MB9 chir_2 C1W N1N C1U C1K both +MB9 chir_3 N1M C1I C1J HN1M both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -MB9 plan-1 C1A 0.020 -MB9 plan-1 C1F 0.020 -MB9 plan-1 C1G 0.020 -MB9 plan-1 C1H 0.020 -MB9 plan-1 C1O 0.020 -MB9 plan-1 C1P 0.020 -MB9 plan-1 C1Q 0.020 -MB9 plan-1 C1R 0.020 -MB9 plan-1 C1S 0.020 -MB9 plan-1 C1T 0.020 -MB9 plan-1 C1U 0.020 -MB9 plan-1 CL1D 0.020 -MB9 plan-1 H1F 0.020 -MB9 plan-1 H1G 0.020 -MB9 plan-1 H1H 0.020 -MB9 plan-1 N1V 0.020 -MB9 plan-2 C1O 0.020 -MB9 plan-2 C1W 0.020 -MB9 plan-2 HN1N 0.020 -MB9 plan-2 N1N 0.020 -MB9 plan-3 C1O 0.020 -MB9 plan-3 C1Q 0.020 -MB9 plan-3 N1N 0.020 -MB9 plan-3 O1C 0.020 +MB9 plan-1 C1A 0.020 +MB9 plan-1 C1G 0.020 +MB9 plan-1 C1H 0.020 +MB9 plan-1 C1O 0.020 +MB9 plan-1 C1Q 0.020 +MB9 plan-1 C1R 0.020 +MB9 plan-1 C1S 0.020 +MB9 plan-1 C1T 0.020 +MB9 plan-1 C1U 0.020 +MB9 plan-1 N1V 0.020 +MB9 plan-2 C1F 0.020 +MB9 plan-2 C1G 0.020 +MB9 plan-2 C1H 0.020 +MB9 plan-2 C1P 0.020 +MB9 plan-2 C1R 0.020 +MB9 plan-2 C1S 0.020 +MB9 plan-2 C1T 0.020 +MB9 plan-2 CL1D 0.020 +MB9 plan-2 H1F 0.020 +MB9 plan-2 H1G 0.020 +MB9 plan-2 H1H 0.020 +MB9 plan-2 N1V 0.020 +MB9 plan-3 C1O 0.020 +MB9 plan-3 C1W 0.020 +MB9 plan-3 HN1N 0.020 +MB9 plan-3 N1N 0.020 +MB9 plan-4 C1O 0.020 +MB9 plan-4 C1Q 0.020 +MB9 plan-4 N1N 0.020 +MB9 plan-4 O1C 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MB9 ring-1 C1K NO +MB9 ring-1 C1I NO +MB9 ring-1 N1M NO +MB9 ring-1 C1J NO +MB9 ring-1 C1L NO +MB9 ring-1 C1W NO +MB9 ring-2 C1Q YES +MB9 ring-2 N1V YES +MB9 ring-2 C1T YES +MB9 ring-2 C1S YES +MB9 ring-2 C1R YES +MB9 ring-3 C1T YES +MB9 ring-3 C1H YES +MB9 ring-3 C1P YES +MB9 ring-3 C1F YES +MB9 ring-3 C1G YES +MB9 ring-3 C1S YES +MB9 ring-4 C1W NO +MB9 ring-4 N1N NO +MB9 ring-4 C1O NO +MB9 ring-4 C1Q NO +MB9 ring-4 C1R NO +MB9 ring-4 C1U NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -MB9 SMILES ACDLabs 10.04 Clc4ccc3c(n(c2C(=O)NC1(CCNCC1)C(C#N)c23)C)c4 -MB9 SMILES_CANONICAL CACTVS 3.341 Cn1c2cc(Cl)ccc2c3[C@@H](C#N)C4(CCNCC4)NC(=O)c13 -MB9 SMILES CACTVS 3.341 Cn1c2cc(Cl)ccc2c3[CH](C#N)C4(CCNCC4)NC(=O)c13 -MB9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1c2cc(ccc2c3c1C(=O)NC4([C@@H]3C#N)CCNCC4)Cl -MB9 SMILES "OpenEye OEToolkits" 1.5.0 Cn1c2cc(ccc2c3c1C(=O)NC4(C3C#N)CCNCC4)Cl -MB9 InChI InChI 1.03 InChI=1S/C17H17ClN4O/c1-22-13-8-10(18)2-3-11(13)14-12(9-19)17(4-6-20-7-5-17)21-16(23)15(14)22/h2-3,8,12,20H,4-7H2,1H3,(H,21,23)/t12-/m1/s1 -MB9 InChIKey InChI 1.03 LPFQFJAOMCGYCP-GFCCVEGCSA-N +MB9 SMILES ACDLabs 10.04 "Clc4ccc3c(n(c2C(=O)NC1(CCNCC1)C(C#N)c23)C)c4" +MB9 SMILES_CANONICAL CACTVS 3.341 "Cn1c2cc(Cl)ccc2c3[C@@H](C#N)C4(CCNCC4)NC(=O)c13" +MB9 SMILES CACTVS 3.341 "Cn1c2cc(Cl)ccc2c3[CH](C#N)C4(CCNCC4)NC(=O)c13" +MB9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cn1c2cc(ccc2c3c1C(=O)NC4([C@@H]3C#N)CCNCC4)Cl" +MB9 SMILES "OpenEye OEToolkits" 1.5.0 "Cn1c2cc(ccc2c3c1C(=O)NC4(C3C#N)CCNCC4)Cl" +MB9 InChI InChI 1.03 "InChI=1S/C17H17ClN4O/c1-22-13-8-10(18)2-3-11(13)14-12(9-19)17(4-6-20-7-5-17)21-16(23)15(14)22/h2-3,8,12,20H,4-7H2,1H3,(H,21,23)/t12-/m1/s1" +MB9 InChIKey InChI 1.03 LPFQFJAOMCGYCP-GFCCVEGCSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MB9 acedrg 243 "dictionary generator" -MB9 acedrg_database 11 "data source" -MB9 rdkit 2017.03.2 "Chemoinformatics tool" -MB9 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MB9 acedrg 326 "dictionary generator" +MB9 acedrg_database 12 "data source" +MB9 rdkit 2023.03.3 "Chemoinformatics tool" +MB9 servalcat 0.4.120 'optimization tool' diff --git a/m/MBX.cif b/m/MBX.cif index cb0325a2a..574b719bb 100644 --- a/m/MBX.cif +++ b/m/MBX.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,172 +7,249 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MBX MBX ~{N}-[4-[2-[[5-cyano-8-[(2~{S},6~{S})-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]prop-2-enamide NON-POLYMER 70 36 . -# +MBX MBX "~{N}-[4-[2-[[5-cyano-8-[(2~{S},6~{S})-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]prop-2-enamide" NON-POLYMER 70 36 . + data_comp_MBX -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MBX N1 N NSP 0 12.282 17.905 11.905 -MBX C1 C CSP 0 12.007 17.957 10.788 -MBX C2 C CR6 0 11.668 17.881 9.389 -MBX C7 C CR6 0 12.035 16.729 8.649 -MBX N6 N NRD6 0 11.752 16.606 7.355 -MBX C5 C CR6 0 11.097 17.584 6.701 -MBX N17 N NR6 0 10.848 17.363 5.368 -MBX C22 C CH2 0 11.934 17.185 4.396 -MBX C21 C CH1 0 11.440 17.302 2.967 -MBX O20 O O2 0 10.464 18.353 2.906 -MBX C19 C CH1 0 9.246 18.101 3.628 -MBX C18 C CH2 0 9.495 17.195 4.823 -MBX C4 C CR66 0 10.694 18.773 7.369 -MBX C8 C CH2 0 9.958 19.871 6.639 -MBX O8 O O2 0 10.000 21.131 7.323 -MBX C30 C CT 0 9.666 21.110 8.740 -MBX C6 C CH2 0 10.579 20.158 9.508 -MBX C3 C CR66 0 10.979 18.917 8.739 -MBX S8 S S2 0 12.907 15.362 9.366 -MBX C9 C CH2 0 14.678 15.217 9.022 -MBX C10 C CH2 0 14.986 15.068 7.541 -MBX C11 C CR6 0 16.241 15.782 7.086 -MBX C16 C CR16 0 17.485 15.433 7.596 -MBX C15 C CR16 0 18.643 16.077 7.187 -MBX C14 C CR6 0 18.576 17.097 6.246 -MBX C13 C CR16 0 17.339 17.458 5.724 -MBX C12 C CR16 0 16.191 16.804 6.144 -MBX C17 C CH3 0 8.268 17.522 2.634 -MBX C24 C CH3 0 12.528 17.652 1.980 -MBX C25 C CH3 0 9.885 22.543 9.207 -MBX C26 C CH3 0 8.200 20.730 8.909 -MBX N27 N NH1 0 19.761 17.748 5.832 -MBX C28 C C 0 20.216 17.925 4.574 -MBX O30 O O 0 19.843 17.214 3.633 -MBX C20 C C1 0 21.202 19.025 4.411 -MBX C23 C C2 0 21.766 19.315 3.258 -MBX H1 H H 0 12.625 17.863 4.555 -MBX H2 H H 0 12.342 16.302 4.524 -MBX H3 H H 0 11.022 16.447 2.694 -MBX H4 H H 0 8.891 18.963 3.957 -MBX H5 H H 0 8.835 17.400 5.520 -MBX H6 H H 0 9.366 16.259 4.556 -MBX H7 H H 0 10.355 19.987 5.753 -MBX H8 H H 0 9.026 19.603 6.511 -MBX H9 H H 0 10.121 19.887 10.333 -MBX H10 H H 0 11.394 20.640 9.770 -MBX H11 H H 0 15.034 14.437 9.498 -MBX H12 H H 0 15.135 16.014 9.366 -MBX H13 H H 0 14.225 15.408 7.023 -MBX H14 H H 0 15.079 14.113 7.337 -MBX H15 H H 0 17.544 14.742 8.236 -MBX H16 H H 0 19.476 15.824 7.546 -MBX H17 H H 0 17.283 18.148 5.085 -MBX H18 H H 0 15.359 17.059 5.783 -MBX H19 H H 0 7.524 17.117 3.109 -MBX H20 H H 0 8.712 16.847 2.095 -MBX H21 H H 0 7.936 18.228 2.056 -MBX H22 H H 0 13.232 16.984 2.023 -MBX H23 H H 0 12.896 18.523 2.198 -MBX H24 H H 0 12.158 17.672 1.083 -MBX H25 H H 0 9.836 22.582 10.176 -MBX H26 H H 0 9.200 23.118 8.828 -MBX H27 H H 0 10.759 22.851 8.917 -MBX H28 H H 0 8.103 19.766 8.841 -MBX H29 H H 0 7.671 21.155 8.215 -MBX H30 H H 0 7.884 21.023 9.779 -MBX H31 H H 0 20.262 18.055 6.482 -MBX H32 H H 0 21.421 19.529 5.173 -MBX H33 H H 0 22.392 20.025 3.201 -MBX H34 H H 0 21.551 18.818 2.479 +MBX N1 N1 N NSP 0 12.694 18.751 11.594 +MBX C1 C1 C CSP 0 12.299 18.527 10.547 +MBX C2 C2 C CR6 0 11.802 18.243 9.228 +MBX C7 C3 C CR6 0 12.401 17.227 8.482 +MBX N6 N2 N N20 0 11.960 16.905 7.269 +MBX C5 C4 C CR6 0 10.978 17.587 6.649 +MBX N17 N3 N NH0 0 10.671 17.057 5.354 +MBX C22 C5 C CH2 0 11.785 16.618 4.493 +MBX C21 C6 C CH1 0 11.532 16.756 3.001 +MBX O20 O1 O O2 0 10.556 17.790 2.721 +MBX C19 C7 C CH1 0 9.285 17.713 3.421 +MBX C18 C8 C CH2 0 9.360 16.904 4.707 +MBX C4 C9 C CR66 0 10.282 18.626 7.382 +MBX C8 C10 C CH2 0 9.156 19.506 6.907 +MBX O8 O2 O O2 0 9.279 20.889 7.258 +MBX C30 C11 C CT 0 9.585 21.266 8.612 +MBX C6 C12 C CH2 0 10.073 20.071 9.457 +MBX C3 C13 C CR66 0 10.740 18.969 8.665 +MBX S8 S1 S S2 0 13.735 16.351 9.231 +MBX C9 C14 C CH2 0 14.081 14.918 8.176 +MBX C10 C15 C CH2 0 14.703 15.148 6.807 +MBX C11 C16 C CR6 0 16.062 15.808 6.701 +MBX C16 C17 C CR16 0 17.210 15.179 7.167 +MBX C15 C18 C CR16 0 18.458 15.765 7.047 +MBX C14 C19 C CR6 0 18.605 17.009 6.442 +MBX C13 C20 C CR16 0 17.466 17.629 5.937 +MBX C12 C21 C CR16 0 16.222 17.037 6.071 +MBX C17 C22 C CH3 0 8.273 17.199 2.422 +MBX C24 C23 C CH3 0 12.751 17.133 2.194 +MBX C25 C24 C CH3 0 10.680 22.318 8.435 +MBX C26 C25 C CH3 0 8.305 21.894 9.165 +MBX N27 N4 N NH1 0 19.933 17.516 6.346 +MBX C28 C26 C C 0 20.451 18.549 5.616 +MBX O30 O3 O O 0 19.775 19.258 4.865 +MBX C20 C27 C C1 0 21.920 18.756 5.758 +MBX C23 C28 C C2 0 22.584 19.676 5.093 +MBX H1 H1 H H 0 12.589 17.136 4.728 +MBX H2 H2 H H 0 11.979 15.675 4.690 +MBX H3 H3 H H 0 11.194 15.893 2.661 +MBX H4 H4 H H 0 9.025 18.627 3.672 +MBX H5 H5 H H 0 9.191 15.949 4.520 +MBX H6 H6 H H 0 8.655 17.205 5.317 +MBX H7 H7 H H 0 8.308 19.162 7.258 +MBX H8 H8 H H 0 9.107 19.457 5.932 +MBX H9 H9 H H 0 9.313 19.687 9.938 +MBX H10 H10 H H 0 10.692 20.415 10.130 +MBX H11 H11 H H 0 14.664 14.307 8.676 +MBX H12 H12 H H 0 13.243 14.424 8.051 +MBX H13 H13 H H 0 14.769 14.274 6.368 +MBX H14 H14 H H 0 14.068 15.675 6.278 +MBX H15 H15 H H 0 17.135 14.338 7.590 +MBX H16 H16 H H 0 19.214 15.317 7.385 +MBX H17 H17 H H 0 17.533 18.469 5.525 +MBX H18 H18 H H 0 15.464 17.484 5.731 +MBX H19 H19 H H 0 7.391 17.167 2.829 +MBX H20 H20 H H 0 8.528 16.307 2.129 +MBX H21 H21 H H 0 8.253 17.797 1.656 +MBX H22 H22 H H 0 13.444 16.461 2.311 +MBX H23 H23 H H 0 13.085 17.998 2.488 +MBX H24 H24 H H 0 12.506 17.184 1.255 +MBX H25 H25 H H 0 10.909 22.705 9.299 +MBX H26 H26 H H 0 10.367 23.021 7.840 +MBX H27 H27 H H 0 11.471 21.903 8.049 +MBX H28 H28 H H 0 8.003 22.602 8.569 +MBX H29 H29 H H 0 8.474 22.265 10.049 +MBX H30 H30 H H 0 7.611 21.215 9.229 +MBX H31 H31 H H 0 20.506 17.100 6.861 +MBX H32 H32 H H 0 22.384 18.196 6.352 +MBX H33 H33 H H 0 23.520 19.768 5.215 +MBX H34 H34 H H 0 22.136 20.251 4.488 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MBX N1 N(CC[6a]) +MBX C1 C(C[6a]C[6,6a]C[6a])(N) +MBX C2 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]N[6a]S)(CN){1|C<3>,2|C<4>,2|H<1>} +MBX C7 C[6a](C[6a]C[6,6a]C)(N[6a]C[6a])(SC){1|C<3>,1|C<4>,1|N<3>} +MBX N6 N[6a](C[6a]C[6,6a]N[6])(C[6a]C[6a]S){1|C<2>,1|C<3>,3|C<4>} +MBX C5 C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a])(N[6]C[6]2){1|C<3>,1|O<2>,1|S<2>,3|C<4>,6|H<1>} +MBX N17 N[6](C[6a]C[6,6a]N[6a])(C[6]C[6]HH)2{1|O<2>,2|C<3>,2|H<1>,3|C<4>} +MBX C22 C[6](N[6]C[6a]C[6])(C[6]O[6]CH)(H)2{1|C<3>,1|C<4>,1|N<2>,2|H<1>} +MBX C21 C[6](C[6]N[6]HH)(O[6]C[6])(CH3)(H){1|C<3>,1|H<1>,2|C<4>} +MBX O20 O[6](C[6]C[6]CH)2{1|N<3>,4|H<1>} +MBX C19 C[6](C[6]N[6]HH)(O[6]C[6])(CH3)(H){1|C<3>,1|H<1>,2|C<4>} +MBX C18 C[6](N[6]C[6a]C[6])(C[6]O[6]CH)(H)2{1|C<3>,1|C<4>,1|N<2>,2|H<1>} +MBX C4 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]N[6a]N[6])(C[6]O[6]HH){1|C<2>,1|C<3>,2|H<1>,3|C<4>} +MBX C8 C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(H)2{1|C<3>,1|N<2>,1|N<3>,3|C<4>} +MBX O8 O[6](C[6]C[6,6a]HH)(C[6]C[6]CC){2|C<3>,2|H<1>} +MBX C30 C[6](C[6]C[6,6a]HH)(O[6]C[6])(CH3)2{2|C<3>,2|H<1>} +MBX C6 C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CC)(H)2{1|C<2>,1|C<4>,2|C<3>} +MBX C3 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]C)(C[6]C[6]HH){1|N<2>,1|N<3>,1|O<2>,1|S<2>,2|C<4>,2|H<1>} +MBX S8 S(C[6a]C[6a]N[6a])(CCHH) +MBX C9 C(CC[6a]HH)(SC[6a])(H)2 +MBX C10 C(C[6a]C[6a]2)(CHHS)(H)2 +MBX C11 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +MBX C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +MBX C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +MBX C14 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +MBX C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +MBX C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +MBX C17 C(C[6]C[6]O[6]H)(H)3 +MBX C24 C(C[6]C[6]O[6]H)(H)3 +MBX C25 C(C[6]C[6]O[6]C)(H)3 +MBX C26 C(C[6]C[6]O[6]C)(H)3 +MBX N27 N(C[6a]C[6a]2)(CCO)(H) +MBX C28 C(NC[6a]H)(CCH)(O) +MBX O30 O(CCN) +MBX C20 C(CHH)(CNO)(H) +MBX C23 C(CCH)(H)2 +MBX H1 H(C[6]C[6]N[6]H) +MBX H2 H(C[6]C[6]N[6]H) +MBX H3 H(C[6]C[6]O[6]C) +MBX H4 H(C[6]C[6]O[6]C) +MBX H5 H(C[6]C[6]N[6]H) +MBX H6 H(C[6]C[6]N[6]H) +MBX H7 H(C[6]C[6,6a]O[6]H) +MBX H8 H(C[6]C[6,6a]O[6]H) +MBX H9 H(C[6]C[6,6a]C[6]H) +MBX H10 H(C[6]C[6,6a]C[6]H) +MBX H11 H(CCHS) +MBX H12 H(CCHS) +MBX H13 H(CC[6a]CH) +MBX H14 H(CC[6a]CH) +MBX H15 H(C[6a]C[6a]2) +MBX H16 H(C[6a]C[6a]2) +MBX H17 H(C[6a]C[6a]2) +MBX H18 H(C[6a]C[6a]2) +MBX H19 H(CC[6]HH) +MBX H20 H(CC[6]HH) +MBX H21 H(CC[6]HH) +MBX H22 H(CC[6]HH) +MBX H23 H(CC[6]HH) +MBX H24 H(CC[6]HH) +MBX H25 H(CC[6]HH) +MBX H26 H(CC[6]HH) +MBX H27 H(CC[6]HH) +MBX H28 H(CC[6]HH) +MBX H29 H(CC[6]HH) +MBX H30 H(CC[6]HH) +MBX H31 H(NC[6a]C) +MBX H32 H(CCC) +MBX H33 H(CCH) +MBX H34 H(CCH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MBX C20 C23 DOUBLE n 1.310 0.0200 1.310 0.0200 -MBX C28 C20 SINGLE n 1.483 0.0100 1.483 0.0100 -MBX C28 O30 DOUBLE n 1.236 0.0100 1.236 0.0100 -MBX C19 C17 SINGLE n 1.510 0.0100 1.510 0.0100 -MBX N27 C28 SINGLE n 1.345 0.0116 1.345 0.0116 -MBX O20 C19 SINGLE n 1.434 0.0100 1.434 0.0100 -MBX C21 O20 SINGLE n 1.434 0.0100 1.434 0.0100 -MBX C21 C24 SINGLE n 1.510 0.0100 1.510 0.0100 -MBX C19 C18 SINGLE n 1.514 0.0100 1.514 0.0100 -MBX C22 C21 SINGLE n 1.514 0.0100 1.514 0.0100 -MBX C14 N27 SINGLE n 1.413 0.0100 1.413 0.0100 -MBX C14 C13 DOUBLE y 1.386 0.0100 1.386 0.0100 -MBX C13 C12 SINGLE y 1.383 0.0100 1.383 0.0100 -MBX N17 C18 SINGLE n 1.463 0.0105 1.463 0.0105 -MBX C15 C14 SINGLE y 1.386 0.0100 1.386 0.0100 -MBX N17 C22 SINGLE n 1.463 0.0105 1.463 0.0105 -MBX C11 C12 DOUBLE y 1.385 0.0110 1.385 0.0110 -MBX C5 N17 SINGLE n 1.364 0.0191 1.364 0.0191 -MBX C16 C15 DOUBLE y 1.383 0.0100 1.383 0.0100 -MBX C11 C16 SINGLE y 1.385 0.0110 1.385 0.0110 -MBX C10 C11 SINGLE n 1.513 0.0100 1.513 0.0100 -MBX C4 C8 SINGLE n 1.503 0.0120 1.503 0.0120 -MBX C8 O8 SINGLE n 1.430 0.0100 1.430 0.0100 -MBX C5 C4 SINGLE y 1.405 0.0135 1.405 0.0135 -MBX N6 C5 DOUBLE y 1.339 0.0119 1.339 0.0119 -MBX C9 C10 SINGLE n 1.512 0.0200 1.512 0.0200 -MBX C4 C3 DOUBLE y 1.396 0.0121 1.396 0.0121 -MBX C7 N6 SINGLE y 1.325 0.0125 1.325 0.0125 -MBX O8 C30 SINGLE n 1.448 0.0156 1.448 0.0156 -MBX S8 C9 SINGLE n 1.809 0.0191 1.809 0.0191 -MBX C30 C26 SINGLE n 1.522 0.0100 1.522 0.0100 -MBX C30 C25 SINGLE n 1.522 0.0100 1.522 0.0100 -MBX C30 C6 SINGLE n 1.517 0.0161 1.517 0.0161 -MBX C7 S8 SINGLE n 1.772 0.0127 1.772 0.0127 -MBX C2 C7 DOUBLE y 1.412 0.0116 1.412 0.0116 -MBX C2 C3 SINGLE y 1.398 0.0110 1.398 0.0110 -MBX C6 C3 SINGLE n 1.508 0.0100 1.508 0.0100 -MBX C1 C2 SINGLE n 1.439 0.0100 1.439 0.0100 -MBX N1 C1 TRIPLE n 1.149 0.0200 1.149 0.0200 -MBX C22 H1 SINGLE n 1.089 0.0100 0.981 0.0161 -MBX C22 H2 SINGLE n 1.089 0.0100 0.981 0.0161 -MBX C21 H3 SINGLE n 1.089 0.0100 0.989 0.0172 -MBX C19 H4 SINGLE n 1.089 0.0100 0.989 0.0172 -MBX C18 H5 SINGLE n 1.089 0.0100 0.981 0.0161 -MBX C18 H6 SINGLE n 1.089 0.0100 0.981 0.0161 -MBX C8 H7 SINGLE n 1.089 0.0100 0.978 0.0110 -MBX C8 H8 SINGLE n 1.089 0.0100 0.978 0.0110 -MBX C6 H9 SINGLE n 1.089 0.0100 0.982 0.0193 -MBX C6 H10 SINGLE n 1.089 0.0100 0.982 0.0193 -MBX C9 H11 SINGLE n 1.089 0.0100 0.981 0.0167 -MBX C9 H12 SINGLE n 1.089 0.0100 0.981 0.0167 -MBX C10 H13 SINGLE n 1.089 0.0100 0.981 0.0102 -MBX C10 H14 SINGLE n 1.089 0.0100 0.981 0.0102 -MBX C16 H15 SINGLE n 1.082 0.0130 0.943 0.0173 -MBX C15 H16 SINGLE n 1.082 0.0130 0.942 0.0183 -MBX C13 H17 SINGLE n 1.082 0.0130 0.942 0.0183 -MBX C12 H18 SINGLE n 1.082 0.0130 0.943 0.0173 -MBX C17 H19 SINGLE n 1.089 0.0100 0.971 0.0171 -MBX C17 H20 SINGLE n 1.089 0.0100 0.971 0.0171 -MBX C17 H21 SINGLE n 1.089 0.0100 0.971 0.0171 -MBX C24 H22 SINGLE n 1.089 0.0100 0.971 0.0171 -MBX C24 H23 SINGLE n 1.089 0.0100 0.971 0.0171 -MBX C24 H24 SINGLE n 1.089 0.0100 0.971 0.0171 -MBX C25 H25 SINGLE n 1.089 0.0100 0.971 0.0171 -MBX C25 H26 SINGLE n 1.089 0.0100 0.971 0.0171 -MBX C25 H27 SINGLE n 1.089 0.0100 0.971 0.0171 -MBX C26 H28 SINGLE n 1.089 0.0100 0.971 0.0171 -MBX C26 H29 SINGLE n 1.089 0.0100 0.971 0.0171 -MBX C26 H30 SINGLE n 1.089 0.0100 0.971 0.0171 -MBX N27 H31 SINGLE n 1.016 0.0100 0.876 0.0200 -MBX C20 H32 SINGLE n 1.082 0.0130 0.940 0.0118 -MBX C23 H33 SINGLE n 1.082 0.0130 0.948 0.0200 -MBX C23 H34 SINGLE n 1.082 0.0130 0.948 0.0200 +MBX C20 C23 DOUBLE n 1.306 0.0200 1.306 0.0200 +MBX C28 C20 SINGLE n 1.480 0.0121 1.480 0.0121 +MBX C28 O30 DOUBLE n 1.230 0.0186 1.230 0.0186 +MBX C19 C17 SINGLE n 1.507 0.0100 1.507 0.0100 +MBX N27 C28 SINGLE n 1.348 0.0136 1.348 0.0136 +MBX O20 C19 SINGLE n 1.437 0.0115 1.437 0.0115 +MBX C21 O20 SINGLE n 1.437 0.0115 1.437 0.0115 +MBX C21 C24 SINGLE n 1.507 0.0100 1.507 0.0100 +MBX C19 C18 SINGLE n 1.511 0.0100 1.511 0.0100 +MBX C22 C21 SINGLE n 1.511 0.0100 1.511 0.0100 +MBX C14 N27 SINGLE n 1.412 0.0107 1.412 0.0107 +MBX C14 C13 DOUBLE y 1.387 0.0100 1.387 0.0100 +MBX C13 C12 SINGLE y 1.384 0.0100 1.384 0.0100 +MBX N17 C18 SINGLE n 1.460 0.0101 1.460 0.0101 +MBX C15 C14 SINGLE y 1.387 0.0100 1.387 0.0100 +MBX N17 C22 SINGLE n 1.460 0.0101 1.460 0.0101 +MBX C11 C12 DOUBLE y 1.390 0.0116 1.390 0.0116 +MBX C5 N17 SINGLE n 1.369 0.0200 1.369 0.0200 +MBX C16 C15 DOUBLE y 1.384 0.0100 1.384 0.0100 +MBX C11 C16 SINGLE y 1.390 0.0116 1.390 0.0116 +MBX C10 C11 SINGLE n 1.511 0.0103 1.511 0.0103 +MBX C4 C8 SINGLE n 1.500 0.0100 1.500 0.0100 +MBX C8 O8 SINGLE n 1.427 0.0114 1.427 0.0114 +MBX C5 C4 SINGLE y 1.398 0.0200 1.398 0.0200 +MBX N6 C5 DOUBLE y 1.339 0.0118 1.339 0.0118 +MBX C9 C10 SINGLE n 1.513 0.0157 1.513 0.0157 +MBX C4 C3 DOUBLE y 1.395 0.0155 1.395 0.0155 +MBX C7 N6 SINGLE y 1.330 0.0100 1.330 0.0100 +MBX O8 C30 SINGLE n 1.430 0.0200 1.430 0.0200 +MBX S8 C9 SINGLE n 1.807 0.0125 1.807 0.0125 +MBX C30 C26 SINGLE n 1.521 0.0100 1.521 0.0100 +MBX C30 C25 SINGLE n 1.521 0.0100 1.521 0.0100 +MBX C30 C6 SINGLE n 1.517 0.0175 1.517 0.0175 +MBX C7 S8 SINGLE n 1.758 0.0100 1.758 0.0100 +MBX C2 C7 DOUBLE y 1.399 0.0100 1.399 0.0100 +MBX C2 C3 SINGLE y 1.403 0.0100 1.403 0.0100 +MBX C6 C3 SINGLE n 1.506 0.0100 1.506 0.0100 +MBX C1 C2 SINGLE n 1.437 0.0100 1.437 0.0100 +MBX N1 C1 TRIPLE n 1.141 0.0200 1.141 0.0200 +MBX C22 H1 SINGLE n 1.092 0.0100 0.983 0.0160 +MBX C22 H2 SINGLE n 1.092 0.0100 0.983 0.0160 +MBX C21 H3 SINGLE n 1.092 0.0100 0.983 0.0200 +MBX C19 H4 SINGLE n 1.092 0.0100 0.983 0.0200 +MBX C18 H5 SINGLE n 1.092 0.0100 0.983 0.0160 +MBX C18 H6 SINGLE n 1.092 0.0100 0.983 0.0160 +MBX C8 H7 SINGLE n 1.092 0.0100 0.979 0.0110 +MBX C8 H8 SINGLE n 1.092 0.0100 0.979 0.0110 +MBX C6 H9 SINGLE n 1.092 0.0100 0.977 0.0100 +MBX C6 H10 SINGLE n 1.092 0.0100 0.977 0.0100 +MBX C9 H11 SINGLE n 1.092 0.0100 0.981 0.0200 +MBX C9 H12 SINGLE n 1.092 0.0100 0.981 0.0200 +MBX C10 H13 SINGLE n 1.092 0.0100 0.981 0.0100 +MBX C10 H14 SINGLE n 1.092 0.0100 0.981 0.0100 +MBX C16 H15 SINGLE n 1.085 0.0150 0.944 0.0143 +MBX C15 H16 SINGLE n 1.085 0.0150 0.942 0.0183 +MBX C13 H17 SINGLE n 1.085 0.0150 0.942 0.0183 +MBX C12 H18 SINGLE n 1.085 0.0150 0.944 0.0143 +MBX C17 H19 SINGLE n 1.092 0.0100 0.972 0.0143 +MBX C17 H20 SINGLE n 1.092 0.0100 0.972 0.0143 +MBX C17 H21 SINGLE n 1.092 0.0100 0.972 0.0143 +MBX C24 H22 SINGLE n 1.092 0.0100 0.972 0.0143 +MBX C24 H23 SINGLE n 1.092 0.0100 0.972 0.0143 +MBX C24 H24 SINGLE n 1.092 0.0100 0.972 0.0143 +MBX C25 H25 SINGLE n 1.092 0.0100 0.972 0.0162 +MBX C25 H26 SINGLE n 1.092 0.0100 0.972 0.0162 +MBX C25 H27 SINGLE n 1.092 0.0100 0.972 0.0162 +MBX C26 H28 SINGLE n 1.092 0.0100 0.972 0.0162 +MBX C26 H29 SINGLE n 1.092 0.0100 0.972 0.0162 +MBX C26 H30 SINGLE n 1.092 0.0100 0.972 0.0162 +MBX N27 H31 SINGLE n 1.013 0.0120 0.873 0.0200 +MBX C20 H32 SINGLE n 1.085 0.0150 0.939 0.0171 +MBX C23 H33 SINGLE n 1.085 0.0150 0.948 0.0200 +MBX C23 H34 SINGLE n 1.085 0.0150 0.948 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -181,137 +257,138 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MBX C2 C1 N1 177.968 1.50 -MBX C7 C2 C3 120.022 1.50 -MBX C7 C2 C1 119.286 1.50 -MBX C3 C2 C1 120.691 1.81 -MBX N6 C7 S8 117.414 3.00 -MBX N6 C7 C2 121.726 1.50 -MBX S8 C7 C2 120.861 2.83 -MBX C5 N6 C7 118.471 1.50 -MBX N17 C5 C4 121.252 1.63 -MBX N17 C5 N6 118.030 1.50 -MBX C4 C5 N6 120.718 1.50 -MBX C18 N17 C22 113.451 1.54 -MBX C18 N17 C5 123.274 1.77 -MBX C22 N17 C5 123.274 1.77 -MBX C21 C22 N17 110.160 1.50 -MBX C21 C22 H1 109.458 1.50 -MBX C21 C22 H2 109.458 1.50 -MBX N17 C22 H1 109.564 1.50 -MBX N17 C22 H2 109.564 1.50 -MBX H1 C22 H2 108.194 1.50 -MBX O20 C21 C24 106.806 1.50 -MBX O20 C21 C22 108.617 1.50 -MBX O20 C21 H3 108.995 1.50 -MBX C24 C21 C22 113.413 1.50 -MBX C24 C21 H3 109.046 1.50 -MBX C22 C21 H3 108.876 1.50 -MBX C19 O20 C21 113.554 1.50 -MBX C17 C19 O20 106.806 1.50 -MBX C17 C19 C18 113.413 1.50 -MBX C17 C19 H4 109.046 1.50 -MBX O20 C19 C18 108.617 1.50 -MBX O20 C19 H4 108.995 1.50 -MBX C18 C19 H4 108.876 1.50 -MBX C19 C18 N17 110.160 1.50 -MBX C19 C18 H5 109.458 1.50 -MBX C19 C18 H6 109.458 1.50 -MBX N17 C18 H5 109.564 1.50 -MBX N17 C18 H6 109.564 1.50 -MBX H5 C18 H6 108.194 1.50 -MBX C8 C4 C5 120.896 2.12 -MBX C8 C4 C3 119.387 2.37 -MBX C5 C4 C3 119.717 1.50 -MBX C4 C8 O8 111.532 1.59 -MBX C4 C8 H7 109.420 1.50 -MBX C4 C8 H8 109.420 1.50 -MBX O8 C8 H7 109.249 1.50 -MBX O8 C8 H8 109.249 1.50 -MBX H7 C8 H8 107.947 1.50 -MBX C8 O8 C30 111.559 2.21 -MBX O8 C30 C26 106.927 3.00 -MBX O8 C30 C25 106.927 3.00 -MBX O8 C30 C6 110.767 1.50 -MBX C26 C30 C25 110.618 1.50 -MBX C26 C30 C6 111.163 2.25 -MBX C25 C30 C6 111.163 2.25 -MBX C30 C6 C3 111.445 2.09 -MBX C30 C6 H9 109.200 1.50 -MBX C30 C6 H10 109.200 1.50 -MBX C3 C6 H9 109.223 1.50 -MBX C3 C6 H10 109.223 1.50 -MBX H9 C6 H10 107.873 1.50 -MBX C4 C3 C2 119.346 1.50 -MBX C4 C3 C6 120.669 1.50 -MBX C2 C3 C6 119.985 1.82 -MBX C9 S8 C7 120.000 3.00 -MBX C10 C9 S8 112.239 3.00 -MBX C10 C9 H11 108.878 1.50 -MBX C10 C9 H12 108.878 1.50 -MBX S8 C9 H11 109.066 1.50 -MBX S8 C9 H12 109.066 1.50 -MBX H11 C9 H12 107.922 1.50 -MBX C11 C10 C9 114.018 1.72 -MBX C11 C10 H13 108.778 1.50 -MBX C11 C10 H14 108.778 1.50 -MBX C9 C10 H13 108.745 1.50 -MBX C9 C10 H14 108.745 1.50 -MBX H13 C10 H14 107.749 1.50 -MBX C12 C11 C16 117.835 1.50 -MBX C12 C11 C10 121.083 1.50 -MBX C16 C11 C10 121.083 1.50 -MBX C15 C16 C11 121.431 1.50 -MBX C15 C16 H15 119.241 1.50 -MBX C11 C16 H15 119.328 1.50 -MBX C14 C15 C16 119.999 1.50 -MBX C14 C15 H16 119.900 1.50 -MBX C16 C15 H16 120.101 1.50 -MBX N27 C14 C13 120.347 3.00 -MBX N27 C14 C15 120.347 3.00 -MBX C13 C14 C15 119.305 1.50 -MBX C14 C13 C12 119.999 1.50 -MBX C14 C13 H17 119.900 1.50 -MBX C12 C13 H17 120.101 1.50 -MBX C13 C12 C11 121.431 1.50 -MBX C13 C12 H18 119.241 1.50 -MBX C11 C12 H18 119.328 1.50 -MBX C19 C17 H19 109.484 1.50 -MBX C19 C17 H20 109.484 1.50 -MBX C19 C17 H21 109.484 1.50 -MBX H19 C17 H20 109.383 1.59 -MBX H19 C17 H21 109.383 1.59 -MBX H20 C17 H21 109.383 1.59 -MBX C21 C24 H22 109.484 1.50 -MBX C21 C24 H23 109.484 1.50 -MBX C21 C24 H24 109.484 1.50 -MBX H22 C24 H23 109.383 1.59 -MBX H22 C24 H24 109.383 1.59 -MBX H23 C24 H24 109.383 1.59 -MBX C30 C25 H25 109.663 1.50 -MBX C30 C25 H26 109.663 1.50 -MBX C30 C25 H27 109.663 1.50 -MBX H25 C25 H26 109.372 1.50 -MBX H25 C25 H27 109.372 1.50 -MBX H26 C25 H27 109.372 1.50 -MBX C30 C26 H28 109.663 1.50 -MBX C30 C26 H29 109.663 1.50 -MBX C30 C26 H30 109.663 1.50 -MBX H28 C26 H29 109.372 1.50 -MBX H28 C26 H30 109.372 1.50 -MBX H29 C26 H30 109.372 1.50 -MBX C28 N27 C14 127.999 1.50 -MBX C28 N27 H31 116.411 1.89 -MBX C14 N27 H31 115.589 1.69 -MBX C20 C28 O30 122.818 1.77 -MBX C20 C28 N27 114.610 1.50 -MBX O30 C28 N27 122.572 1.50 -MBX C23 C20 C28 122.226 1.50 -MBX C23 C20 H32 120.041 1.50 -MBX C28 C20 H32 117.733 2.14 -MBX C20 C23 H33 120.127 1.50 -MBX C20 C23 H34 120.127 1.50 -MBX H33 C23 H34 119.746 2.15 +MBX C2 C1 N1 180.000 3.00 +MBX C7 C2 C3 119.408 1.50 +MBX C7 C2 C1 119.928 1.50 +MBX C3 C2 C1 120.664 1.50 +MBX N6 C7 S8 119.088 3.00 +MBX N6 C7 C2 121.717 1.50 +MBX S8 C7 C2 119.195 1.50 +MBX C5 N6 C7 118.558 1.50 +MBX N17 C5 C4 121.405 3.00 +MBX N17 C5 N6 117.367 1.50 +MBX C4 C5 N6 121.228 1.50 +MBX C18 N17 C22 113.941 3.00 +MBX C18 N17 C5 123.029 3.00 +MBX C22 N17 C5 123.029 3.00 +MBX C21 C22 N17 110.123 2.57 +MBX C21 C22 H1 109.545 1.50 +MBX C21 C22 H2 109.545 1.50 +MBX N17 C22 H1 109.612 1.50 +MBX N17 C22 H2 109.612 1.50 +MBX H1 C22 H2 108.161 1.50 +MBX O20 C21 C24 107.587 3.00 +MBX O20 C21 C22 109.096 2.34 +MBX O20 C21 H3 109.113 1.50 +MBX C24 C21 C22 113.492 1.50 +MBX C24 C21 H3 109.326 1.50 +MBX C22 C21 H3 108.873 1.72 +MBX C19 O20 C21 112.149 1.50 +MBX C17 C19 O20 107.587 3.00 +MBX C17 C19 C18 113.492 1.50 +MBX C17 C19 H4 109.326 1.50 +MBX O20 C19 C18 109.096 2.34 +MBX O20 C19 H4 109.113 1.50 +MBX C18 C19 H4 108.873 1.72 +MBX C19 C18 N17 110.123 2.57 +MBX C19 C18 H5 109.545 1.50 +MBX C19 C18 H6 109.545 1.50 +MBX N17 C18 H5 109.612 1.50 +MBX N17 C18 H6 109.612 1.50 +MBX H5 C18 H6 108.161 1.50 +MBX C8 C4 C5 120.908 3.00 +MBX C8 C4 C3 119.726 2.92 +MBX C5 C4 C3 119.367 1.50 +MBX C4 C8 O8 111.959 2.27 +MBX C4 C8 H7 109.283 1.50 +MBX C4 C8 H8 109.283 1.50 +MBX O8 C8 H7 109.121 1.50 +MBX O8 C8 H8 109.121 1.50 +MBX H7 C8 H8 107.948 1.50 +MBX C8 O8 C30 111.490 3.00 +MBX O8 C30 C26 107.450 3.00 +MBX O8 C30 C25 107.450 3.00 +MBX O8 C30 C6 111.713 3.00 +MBX C26 C30 C25 110.415 1.50 +MBX C26 C30 C6 110.536 2.35 +MBX C25 C30 C6 110.536 2.35 +MBX C30 C6 C3 111.466 3.00 +MBX C30 C6 H9 108.538 2.10 +MBX C30 C6 H10 108.538 2.10 +MBX C3 C6 H9 109.215 1.50 +MBX C3 C6 H10 109.215 1.50 +MBX H9 C6 H10 107.850 1.50 +MBX C4 C3 C2 119.722 1.50 +MBX C4 C3 C6 120.762 1.75 +MBX C2 C3 C6 119.516 1.50 +MBX C9 S8 C7 102.807 1.50 +MBX C10 C9 S8 112.865 3.00 +MBX C10 C9 H11 109.106 1.50 +MBX C10 C9 H12 109.106 1.50 +MBX S8 C9 H11 108.986 1.50 +MBX S8 C9 H12 108.986 1.50 +MBX H11 C9 H12 107.951 2.75 +MBX C11 C10 C9 114.029 2.99 +MBX C11 C10 H13 108.856 1.50 +MBX C11 C10 H14 108.856 1.50 +MBX C9 C10 H13 108.744 1.50 +MBX C9 C10 H14 108.744 1.50 +MBX H13 C10 H14 107.763 1.50 +MBX C12 C11 C16 117.892 1.50 +MBX C12 C11 C10 121.054 1.50 +MBX C16 C11 C10 121.054 1.50 +MBX C15 C16 C11 121.400 1.50 +MBX C15 C16 H15 119.253 1.50 +MBX C11 C16 H15 119.347 1.50 +MBX C14 C15 C16 120.030 1.50 +MBX C14 C15 H16 119.874 1.50 +MBX C16 C15 H16 120.097 1.50 +MBX N27 C14 C13 120.375 3.00 +MBX N27 C14 C15 120.375 3.00 +MBX C13 C14 C15 119.250 1.50 +MBX C14 C13 C12 120.030 1.50 +MBX C14 C13 H17 119.874 1.50 +MBX C12 C13 H17 120.097 1.50 +MBX C13 C12 C11 121.400 1.50 +MBX C13 C12 H18 119.253 1.50 +MBX C11 C12 H18 119.347 1.50 +MBX C19 C17 H19 109.078 2.54 +MBX C19 C17 H20 109.078 2.54 +MBX C19 C17 H21 109.078 2.54 +MBX H19 C17 H20 109.418 1.50 +MBX H19 C17 H21 109.418 1.50 +MBX H20 C17 H21 109.418 1.50 +MBX C21 C24 H22 109.078 2.54 +MBX C21 C24 H23 109.078 2.54 +MBX C21 C24 H24 109.078 2.54 +MBX H22 C24 H23 109.418 1.50 +MBX H22 C24 H24 109.418 1.50 +MBX H23 C24 H24 109.418 1.50 +MBX C30 C25 H25 109.463 1.50 +MBX C30 C25 H26 109.463 1.50 +MBX C30 C25 H27 109.463 1.50 +MBX H25 C25 H26 109.419 1.50 +MBX H25 C25 H27 109.419 1.50 +MBX H26 C25 H27 109.419 1.50 +MBX C30 C26 H28 109.463 1.50 +MBX C30 C26 H29 109.463 1.50 +MBX C30 C26 H30 109.463 1.50 +MBX H28 C26 H29 109.419 1.50 +MBX H28 C26 H30 109.419 1.50 +MBX H29 C26 H30 109.419 1.50 +MBX C28 N27 C14 127.926 1.52 +MBX C28 N27 H31 116.421 3.00 +MBX C14 N27 H31 115.653 3.00 +MBX C20 C28 O30 122.856 3.00 +MBX C20 C28 N27 114.564 1.73 +MBX O30 C28 N27 122.580 1.50 +MBX C23 C20 C28 122.011 1.50 +MBX C23 C20 H32 119.995 1.57 +MBX C28 C20 H32 117.994 3.00 +MBX C20 C23 H33 120.169 1.50 +MBX C20 C23 H34 120.169 1.50 +MBX H33 C23 H34 119.663 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -322,43 +399,43 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MBX sp3_sp3_2 N17 C18 C19 C17 60.000 10.0 3 -MBX sp3_sp3_40 H19 C17 C19 O20 180.000 10.0 3 -MBX sp2_sp3_10 C5 C4 C8 O8 180.000 10.0 6 -MBX const_34 C2 C3 C4 C8 180.000 10.0 2 -MBX sp3_sp3_25 C4 C8 O8 C30 -60.000 10.0 3 -MBX sp3_sp3_30 C26 C30 O8 C8 180.000 10.0 3 -MBX sp3_sp3_34 C26 C30 C6 C3 180.000 10.0 3 -MBX sp3_sp3_81 H25 C25 C30 C26 60.000 10.0 3 -MBX sp3_sp3_72 H28 C26 C30 C25 60.000 10.0 3 -MBX sp2_sp3_13 C4 C3 C6 C30 0.000 10.0 6 -MBX sp3_sp3_67 C10 C9 S8 C7 180.000 10.0 3 -MBX sp3_sp3_58 C11 C10 C9 S8 180.000 10.0 3 -MBX other_tor_1 N1 C1 C2 C7 90.000 10.0 1 -MBX sp2_sp3_26 C12 C11 C10 C9 -90.000 10.0 6 -MBX const_39 C10 C11 C16 C15 180.000 10.0 2 -MBX const_sp2_sp2_3 C10 C11 C12 C13 180.000 5.0 2 -MBX const_17 C14 C15 C16 C11 0.000 10.0 2 -MBX const_15 N27 C14 C15 C16 180.000 10.0 2 -MBX const_10 C12 C13 C14 N27 180.000 10.0 2 -MBX sp2_sp2_13 C13 C14 N27 C28 180.000 5.0 2 -MBX const_sp2_sp2_5 C11 C12 C13 C14 0.000 5.0 2 -MBX const_43 C1 C2 C3 C4 180.000 10.0 2 -MBX const_24 C1 C2 C7 S8 0.000 10.0 2 -MBX sp2_sp2_9 C20 C28 N27 C14 180.000 5.0 2 -MBX sp2_sp2_6 C23 C20 C28 O30 0.000 5.0 2 -MBX sp2_sp2_1 C28 C20 C23 H33 180.000 5.0 2 -MBX sp2_sp2_21 N6 C7 S8 C9 180.000 5.0 2 -MBX const_26 S8 C7 N6 C5 180.000 10.0 2 -MBX const_28 N17 C5 N6 C7 180.000 10.0 2 -MBX const_32 C8 C4 C5 N17 0.000 10.0 2 -MBX sp2_sp2_17 C4 C5 N17 C18 180.000 5.0 2 -MBX sp2_sp3_1 C22 N17 C18 C19 0.000 10.0 6 -MBX sp2_sp3_19 C18 N17 C22 C21 0.000 10.0 6 -MBX sp3_sp3_19 C24 C21 C22 N17 -60.000 10.0 3 -MBX sp3_sp3_49 O20 C21 C24 H22 180.000 10.0 3 -MBX sp3_sp3_14 C24 C21 O20 C19 180.000 10.0 3 -MBX sp3_sp3_11 C17 C19 O20 C21 -60.000 10.0 3 +MBX sp3_sp3_1 N17 C18 C19 C17 60.000 10.0 3 +MBX sp3_sp3_2 H19 C17 C19 O20 180.000 10.0 3 +MBX sp2_sp3_1 C5 C4 C8 O8 180.000 20.0 6 +MBX const_0 C2 C3 C4 C8 180.000 0.0 1 +MBX sp3_sp3_3 C4 C8 O8 C30 -60.000 10.0 3 +MBX sp3_sp3_4 C26 C30 O8 C8 180.000 10.0 3 +MBX sp3_sp3_5 C26 C30 C6 C3 180.000 10.0 3 +MBX sp3_sp3_6 H25 C25 C30 C26 60.000 10.0 3 +MBX sp3_sp3_7 H28 C26 C30 C25 60.000 10.0 3 +MBX sp2_sp3_2 C4 C3 C6 C30 0.000 20.0 6 +MBX sp2_sp3_3 C10 C9 S8 C7 180.000 20.0 3 +MBX sp3_sp3_8 C11 C10 C9 S8 180.000 10.0 3 +MBX sp2_sp3_4 C12 C11 C10 C9 -90.000 20.0 6 +MBX const_1 C10 C11 C16 C15 180.000 0.0 1 +MBX const_2 C10 C11 C12 C13 180.000 0.0 1 +MBX const_3 C14 C15 C16 C11 0.000 0.0 1 +MBX const_4 N27 C14 C15 C16 180.000 0.0 1 +MBX const_5 C12 C13 C14 N27 180.000 0.0 1 +MBX sp2_sp2_1 C13 C14 N27 C28 180.000 5.0 2 +MBX const_6 C11 C12 C13 C14 0.000 0.0 1 +MBX const_7 C1 C2 C3 C4 180.000 0.0 1 +MBX const_8 C1 C2 C7 S8 0.000 0.0 1 +MBX sp2_sp2_2 C20 C28 N27 C14 180.000 5.0 2 +MBX sp2_sp2_3 C23 C20 C28 O30 0.000 5.0 2 +MBX sp2_sp2_4 C28 C20 C23 H33 180.000 5.0 2 +MBX sp2_sp2_5 N6 C7 S8 C9 180.000 5.0 2 +MBX const_9 S8 C7 N6 C5 180.000 0.0 1 +MBX const_10 N17 C5 N6 C7 180.000 0.0 1 +MBX const_11 C8 C4 C5 N17 0.000 0.0 1 +MBX sp2_sp2_6 C4 C5 N17 C18 180.000 5.0 2 +MBX sp2_sp3_5 C22 N17 C18 C19 0.000 20.0 6 +MBX sp2_sp3_6 C18 N17 C22 C21 0.000 20.0 6 +MBX sp3_sp3_9 C24 C21 C22 N17 -60.000 10.0 3 +MBX sp3_sp3_10 O20 C21 C24 H22 180.000 10.0 3 +MBX sp3_sp3_11 C24 C21 O20 C19 180.000 10.0 3 +MBX sp3_sp3_12 C17 C19 O20 C21 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -367,75 +444,108 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -MBX chir_1 C21 O20 C22 C24 positive -MBX chir_2 C19 O20 C18 C17 positive -MBX chir_3 C30 O8 C6 C26 both +MBX chir_1 C21 O20 C22 C24 positive +MBX chir_2 C19 O20 C18 C17 positive +MBX chir_3 C30 O8 C6 C26 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -MBX plan-1 C1 0.020 -MBX plan-1 C2 0.020 -MBX plan-1 C3 0.020 -MBX plan-1 C4 0.020 -MBX plan-1 C5 0.020 -MBX plan-1 C6 0.020 -MBX plan-1 C7 0.020 -MBX plan-1 C8 0.020 -MBX plan-1 N17 0.020 -MBX plan-1 N6 0.020 -MBX plan-1 S8 0.020 -MBX plan-2 C10 0.020 -MBX plan-2 C11 0.020 -MBX plan-2 C12 0.020 -MBX plan-2 C13 0.020 -MBX plan-2 C14 0.020 -MBX plan-2 C15 0.020 -MBX plan-2 C16 0.020 -MBX plan-2 H15 0.020 -MBX plan-2 H16 0.020 -MBX plan-2 H17 0.020 -MBX plan-2 H18 0.020 -MBX plan-2 N27 0.020 -MBX plan-3 C18 0.020 -MBX plan-3 C22 0.020 -MBX plan-3 C5 0.020 -MBX plan-3 N17 0.020 -MBX plan-4 C14 0.020 -MBX plan-4 C28 0.020 -MBX plan-4 H31 0.020 -MBX plan-4 N27 0.020 -MBX plan-5 C20 0.020 -MBX plan-5 C28 0.020 -MBX plan-5 N27 0.020 -MBX plan-5 O30 0.020 -MBX plan-6 C20 0.020 -MBX plan-6 C23 0.020 -MBX plan-6 C28 0.020 -MBX plan-6 H32 0.020 -MBX plan-7 C20 0.020 -MBX plan-7 C23 0.020 -MBX plan-7 H33 0.020 -MBX plan-7 H34 0.020 +MBX plan-1 C1 0.020 +MBX plan-1 C2 0.020 +MBX plan-1 C3 0.020 +MBX plan-1 C4 0.020 +MBX plan-1 C5 0.020 +MBX plan-1 C6 0.020 +MBX plan-1 C7 0.020 +MBX plan-1 C8 0.020 +MBX plan-1 N17 0.020 +MBX plan-1 N6 0.020 +MBX plan-1 S8 0.020 +MBX plan-2 C10 0.020 +MBX plan-2 C11 0.020 +MBX plan-2 C12 0.020 +MBX plan-2 C13 0.020 +MBX plan-2 C14 0.020 +MBX plan-2 C15 0.020 +MBX plan-2 C16 0.020 +MBX plan-2 H15 0.020 +MBX plan-2 H16 0.020 +MBX plan-2 H17 0.020 +MBX plan-2 H18 0.020 +MBX plan-2 N27 0.020 +MBX plan-3 C18 0.020 +MBX plan-3 C22 0.020 +MBX plan-3 C5 0.020 +MBX plan-3 N17 0.020 +MBX plan-4 C14 0.020 +MBX plan-4 C28 0.020 +MBX plan-4 H31 0.020 +MBX plan-4 N27 0.020 +MBX plan-5 C20 0.020 +MBX plan-5 C28 0.020 +MBX plan-5 N27 0.020 +MBX plan-5 O30 0.020 +MBX plan-6 C20 0.020 +MBX plan-6 C23 0.020 +MBX plan-6 C28 0.020 +MBX plan-6 H32 0.020 +MBX plan-7 C20 0.020 +MBX plan-7 C23 0.020 +MBX plan-7 H33 0.020 +MBX plan-7 H34 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MBX ring-1 N17 NO +MBX ring-1 C22 NO +MBX ring-1 C21 NO +MBX ring-1 O20 NO +MBX ring-1 C19 NO +MBX ring-1 C18 NO +MBX ring-2 C4 NO +MBX ring-2 C8 NO +MBX ring-2 O8 NO +MBX ring-2 C30 NO +MBX ring-2 C6 NO +MBX ring-2 C3 NO +MBX ring-3 C2 YES +MBX ring-3 C7 YES +MBX ring-3 N6 YES +MBX ring-3 C5 YES +MBX ring-3 C4 YES +MBX ring-3 C3 YES +MBX ring-4 C11 YES +MBX ring-4 C16 YES +MBX ring-4 C15 YES +MBX ring-4 C14 YES +MBX ring-4 C13 YES +MBX ring-4 C12 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -MBX InChI InChI 1.03 InChI=1S/C28H34N4O3S/c1-6-25(33)30-21-9-7-20(8-10-21)11-12-36-27-23(14-29)22-13-28(4,5)34-17-24(22)26(31-27)32-15-18(2)35-19(3)16-32/h6-10,18-19H,1,11-13,15-17H2,2-5H3,(H,30,33)/t18-,19-/m0/s1 -MBX InChIKey InChI 1.03 NFJHNJQFJCYWCB-OALUTQOASA-N -MBX SMILES_CANONICAL CACTVS 3.385 C[C@H]1CN(C[C@H](C)O1)c2nc(SCCc3ccc(NC(=O)C=C)cc3)c(C#N)c4CC(C)(C)OCc24 -MBX SMILES CACTVS 3.385 C[CH]1CN(C[CH](C)O1)c2nc(SCCc3ccc(NC(=O)C=C)cc3)c(C#N)c4CC(C)(C)OCc24 -MBX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 C[C@H]1CN(C[C@@H](O1)C)c2c3c(c(c(n2)SCCc4ccc(cc4)NC(=O)C=C)C#N)CC(OC3)(C)C -MBX SMILES "OpenEye OEToolkits" 2.0.4 CC1CN(CC(O1)C)c2c3c(c(c(n2)SCCc4ccc(cc4)NC(=O)C=C)C#N)CC(OC3)(C)C +MBX InChI InChI 1.03 "InChI=1S/C28H34N4O3S/c1-6-25(33)30-21-9-7-20(8-10-21)11-12-36-27-23(14-29)22-13-28(4,5)34-17-24(22)26(31-27)32-15-18(2)35-19(3)16-32/h6-10,18-19H,1,11-13,15-17H2,2-5H3,(H,30,33)/t18-,19-/m0/s1" +MBX InChIKey InChI 1.03 NFJHNJQFJCYWCB-OALUTQOASA-N +MBX SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CN(C[C@H](C)O1)c2nc(SCCc3ccc(NC(=O)C=C)cc3)c(C#N)c4CC(C)(C)OCc24" +MBX SMILES CACTVS 3.385 "C[CH]1CN(C[CH](C)O1)c2nc(SCCc3ccc(NC(=O)C=C)cc3)c(C#N)c4CC(C)(C)OCc24" +MBX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@H]1CN(C[C@@H](O1)C)c2c3c(c(c(n2)SCCc4ccc(cc4)NC(=O)C=C)C#N)CC(OC3)(C)C" +MBX SMILES "OpenEye OEToolkits" 2.0.4 "CC1CN(CC(O1)C)c2c3c(c(c(n2)SCCc4ccc(cc4)NC(=O)C=C)C#N)CC(OC3)(C)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MBX acedrg 243 "dictionary generator" -MBX acedrg_database 11 "data source" -MBX rdkit 2017.03.2 "Chemoinformatics tool" -MBX refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MBX acedrg 326 "dictionary generator" +MBX acedrg_database 12 "data source" +MBX rdkit 2023.03.3 "Chemoinformatics tool" +MBX servalcat 0.4.120 'optimization tool' diff --git a/m/MFZ.cif b/m/MFZ.cif index ae9f6f027..9de2774ff 100644 --- a/m/MFZ.cif +++ b/m/MFZ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,74 +7,103 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MFZ MFZ 3-(4,7-dichloro-1H-indol-3-yl)prop-2-yn-1-ol NON-POLYMER 22 15 . -# +MFZ MFZ "3-(4,7-dichloro-1H-indol-3-yl)prop-2-yn-1-ol" NON-POLYMER 22 15 . + data_comp_MFZ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MFZ O1 O OH1 0 22.718 8.758 59.002 -MFZ C2 C CH2 0 23.736 9.573 59.556 -MFZ C3 C CSP 0 24.665 8.762 60.345 -MFZ C4 C CSP 0 25.427 8.111 60.990 -MFZ C5 C CR5 0 26.304 7.287 61.746 -MFZ C6 C CR15 0 27.590 7.635 62.105 -MFZ N7 N NR5 0 28.133 6.607 62.822 -MFZ C9 C CR56 0 27.221 5.587 62.939 -MFZ C10 C CR6 0 27.296 4.345 63.568 -MFZ CL1 CL CL 0 28.732 3.851 64.394 -MFZ C12 C CR16 0 26.199 3.498 63.526 -MFZ C13 C CR16 0 25.037 3.876 62.868 -MFZ C14 C CR6 0 24.946 5.109 62.238 -MFZ CL2 CL CL 0 23.490 5.546 61.430 -MFZ C16 C CR56 0 26.046 5.973 62.272 -MFZ HO1 H H 0 22.188 9.245 58.554 -MFZ H2 H H 0 23.326 10.264 60.134 -MFZ H2A H H 0 24.228 10.026 58.826 -MFZ H6 H H 0 28.037 8.438 61.902 -MFZ HN7 H H 0 28.945 6.605 63.156 -MFZ H12 H H 0 26.241 2.656 63.948 -MFZ H13 H H 0 24.301 3.287 62.850 +MFZ O1 O1 O OH1 0 22.746 8.897 58.984 +MFZ C2 C2 C CH2 0 23.790 9.650 59.545 +MFZ C3 C3 C CSP 0 24.688 8.801 60.329 +MFZ C4 C4 C CSP 0 25.423 8.107 60.969 +MFZ C5 C5 C CR5 0 26.299 7.278 61.733 +MFZ C6 C6 C CR15 0 27.589 7.625 62.094 +MFZ N7 N7 N NH1 0 28.134 6.602 62.817 +MFZ C9 C9 C CR56 0 27.220 5.583 62.938 +MFZ C10 C10 C CR6 0 27.298 4.346 63.574 +MFZ CL1 CL1 CL CL 0 28.752 3.879 64.399 +MFZ C12 C12 C CR16 0 26.211 3.492 63.543 +MFZ C13 C13 C CR16 0 25.058 3.861 62.890 +MFZ C14 C14 C CR6 0 24.970 5.075 62.262 +MFZ CL2 CL2 CL CL 0 23.481 5.475 61.455 +MFZ C16 C16 C CR56 0 26.043 5.972 62.265 +MFZ HO1 HO1 H H 0 22.259 9.431 58.544 +MFZ H2 H2 H H 0 23.410 10.356 60.128 +MFZ H2A H2A H H 0 24.302 10.095 58.823 +MFZ H6 H6 H H 0 28.022 8.429 61.880 +MFZ HN7 HN7 H H 0 28.943 6.601 63.151 +MFZ H12 H12 H H 0 26.261 2.661 63.969 +MFZ H13 H13 H H 0 24.326 3.277 62.874 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MFZ O1 O(CCHH)(H) +MFZ C2 C(CC)(OH)(H)2 +MFZ C3 C(CC[5a])(CHHO) +MFZ C4 C(C[5a]C[5a,6a]C[5a])(CC) +MFZ C5 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC){1|Cl<1>,1|H<1>,2|C<3>} +MFZ C6 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>} +MFZ N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|Cl<1>,1|C<2>,2|C<3>} +MFZ C9 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]Cl)(N[5a]C[5a]H){1|Cl<1>,1|C<2>,1|C<3>,2|H<1>} +MFZ C10 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(Cl){2|H<1>,3|C<3>} +MFZ CL1 Cl(C[6a]C[5a,6a]C[6a]) +MFZ C12 C[6a](C[6a]C[5a,6a]Cl)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|N<3>} +MFZ C13 C[6a](C[6a]C[5a,6a]Cl)(C[6a]C[6a]H)(H){1|Cl<1>,2|C<3>} +MFZ C14 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(Cl){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +MFZ CL2 Cl(C[6a]C[5a,6a]C[6a]) +MFZ C16 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Cl)(C[5a]C[5a]C){1|Cl<1>,1|C<3>,3|H<1>} +MFZ HO1 H(OC) +MFZ H2 H(CCHO) +MFZ H2A H(CCHO) +MFZ H6 H(C[5a]C[5a]N[5a]) +MFZ HN7 H(N[5a]C[5a,6a]C[5a]) +MFZ H12 H(C[6a]C[6a]2) +MFZ H13 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MFZ O1 C2 SINGLE n 1.417 0.0200 1.417 0.0200 -MFZ C2 C3 SINGLE n 1.464 0.0100 1.464 0.0100 -MFZ C3 C4 TRIPLE n 1.192 0.0100 1.192 0.0100 -MFZ C4 C5 SINGLE n 1.421 0.0102 1.421 0.0102 -MFZ C5 C6 DOUBLE y 1.379 0.0200 1.379 0.0200 -MFZ C5 C16 SINGLE y 1.438 0.0100 1.438 0.0100 -MFZ C6 N7 SINGLE y 1.364 0.0124 1.364 0.0124 -MFZ N7 C9 SINGLE y 1.373 0.0100 1.373 0.0100 -MFZ C9 C10 SINGLE y 1.391 0.0100 1.391 0.0100 -MFZ C9 C16 DOUBLE y 1.403 0.0100 1.403 0.0100 -MFZ C10 CL1 SINGLE n 1.729 0.0119 1.729 0.0119 -MFZ C10 C12 DOUBLE y 1.380 0.0128 1.380 0.0128 -MFZ C12 C13 SINGLE y 1.380 0.0129 1.380 0.0129 -MFZ C13 C14 DOUBLE y 1.380 0.0128 1.380 0.0128 -MFZ C14 CL2 SINGLE n 1.721 0.0100 1.721 0.0100 -MFZ C14 C16 SINGLE y 1.394 0.0100 1.394 0.0100 -MFZ O1 HO1 SINGLE n 0.970 0.0120 0.848 0.0200 -MFZ C2 H2 SINGLE n 1.089 0.0100 0.990 0.0100 -MFZ C2 H2A SINGLE n 1.089 0.0100 0.990 0.0100 -MFZ C6 H6 SINGLE n 1.082 0.0130 0.941 0.0142 -MFZ N7 HN7 SINGLE n 1.016 0.0100 0.878 0.0200 -MFZ C12 H12 SINGLE n 1.082 0.0130 0.943 0.0168 -MFZ C13 H13 SINGLE n 1.082 0.0130 0.943 0.0168 +MFZ O1 C2 SINGLE n 1.404 0.0200 1.404 0.0200 +MFZ C2 C3 SINGLE n 1.464 0.0100 1.464 0.0100 +MFZ C3 C4 TRIPLE n 1.196 0.0100 1.196 0.0100 +MFZ C4 C5 SINGLE n 1.427 0.0100 1.427 0.0100 +MFZ C5 C6 DOUBLE y 1.385 0.0142 1.385 0.0142 +MFZ C5 C16 SINGLE y 1.433 0.0200 1.433 0.0200 +MFZ C6 N7 SINGLE y 1.365 0.0124 1.365 0.0124 +MFZ N7 C9 SINGLE y 1.373 0.0100 1.373 0.0100 +MFZ C9 C10 SINGLE y 1.394 0.0100 1.394 0.0100 +MFZ C9 C16 DOUBLE y 1.410 0.0100 1.410 0.0100 +MFZ C10 CL1 SINGLE n 1.735 0.0100 1.735 0.0100 +MFZ C10 C12 DOUBLE y 1.383 0.0100 1.383 0.0100 +MFZ C12 C13 SINGLE y 1.378 0.0161 1.378 0.0161 +MFZ C13 C14 DOUBLE y 1.369 0.0125 1.369 0.0125 +MFZ C14 CL2 SINGLE n 1.740 0.0100 1.740 0.0100 +MFZ C14 C16 SINGLE y 1.396 0.0100 1.396 0.0100 +MFZ O1 HO1 SINGLE n 0.972 0.0180 0.846 0.0200 +MFZ C2 H2 SINGLE n 1.092 0.0100 0.991 0.0199 +MFZ C2 H2A SINGLE n 1.092 0.0100 0.991 0.0199 +MFZ C6 H6 SINGLE n 1.085 0.0150 0.938 0.0112 +MFZ N7 HN7 SINGLE n 1.013 0.0120 0.875 0.0200 +MFZ C12 H12 SINGLE n 1.085 0.0150 0.936 0.0100 +MFZ C13 H13 SINGLE n 1.085 0.0150 0.936 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -83,42 +111,43 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MFZ C2 O1 HO1 109.016 3.00 -MFZ O1 C2 C3 109.984 1.89 -MFZ O1 C2 H2 109.175 1.50 -MFZ O1 C2 H2A 109.175 1.50 -MFZ C3 C2 H2 109.370 1.50 -MFZ C3 C2 H2A 109.370 1.50 -MFZ H2 C2 H2A 108.291 1.50 -MFZ C2 C3 C4 180.000 3.00 -MFZ C3 C4 C5 177.524 1.50 -MFZ C4 C5 C6 125.728 1.89 -MFZ C4 C5 C16 126.292 3.00 -MFZ C6 C5 C16 107.980 1.50 -MFZ C5 C6 N7 107.814 1.50 -MFZ C5 C6 H6 127.379 1.50 -MFZ N7 C6 H6 124.807 1.50 -MFZ C6 N7 C9 108.922 1.50 -MFZ C6 N7 HN7 125.190 1.77 -MFZ C9 N7 HN7 125.888 1.93 -MFZ N7 C9 C10 131.825 1.50 -MFZ N7 C9 C16 107.632 1.50 -MFZ C10 C9 C16 120.543 1.63 -MFZ C9 C10 CL1 120.983 1.50 -MFZ C9 C10 C12 119.160 1.50 -MFZ CL1 C10 C12 119.857 1.50 -MFZ C10 C12 C13 120.297 1.50 -MFZ C10 C12 H12 119.984 1.50 -MFZ C13 C12 H12 119.719 1.50 -MFZ C12 C13 C14 120.297 1.50 -MFZ C12 C13 H13 119.719 1.50 -MFZ C14 C13 H13 119.984 1.50 -MFZ C13 C14 CL2 120.230 1.50 -MFZ C13 C14 C16 119.160 1.50 -MFZ CL2 C14 C16 120.610 1.50 -MFZ C5 C16 C9 107.652 2.91 -MFZ C5 C16 C14 131.805 2.09 -MFZ C9 C16 C14 120.543 1.63 +MFZ C2 O1 HO1 107.298 3.00 +MFZ O1 C2 C3 110.212 3.00 +MFZ O1 C2 H2 109.176 1.65 +MFZ O1 C2 H2A 109.176 1.65 +MFZ C3 C2 H2 109.299 1.50 +MFZ C3 C2 H2A 109.299 1.50 +MFZ H2 C2 H2A 107.686 1.50 +MFZ C2 C3 C4 180.000 3.00 +MFZ C3 C4 C5 180.000 3.00 +MFZ C4 C5 C6 125.857 3.00 +MFZ C4 C5 C16 126.338 3.00 +MFZ C6 C5 C16 107.805 1.50 +MFZ C5 C6 N7 108.041 3.00 +MFZ C5 C6 H6 126.421 3.00 +MFZ N7 C6 H6 125.537 1.81 +MFZ C6 N7 C9 108.920 1.50 +MFZ C6 N7 HN7 125.254 3.00 +MFZ C9 N7 HN7 125.826 3.00 +MFZ N7 C9 C10 131.742 1.50 +MFZ N7 C9 C16 107.730 1.50 +MFZ C10 C9 C16 120.528 2.50 +MFZ C9 C10 CL1 120.153 1.50 +MFZ C9 C10 C12 119.731 1.50 +MFZ CL1 C10 C12 120.117 2.60 +MFZ C10 C12 C13 120.469 1.50 +MFZ C10 C12 H12 119.697 1.50 +MFZ C13 C12 H12 119.833 1.50 +MFZ C12 C13 C14 120.469 1.50 +MFZ C12 C13 H13 119.799 1.50 +MFZ C14 C13 H13 119.732 1.50 +MFZ C13 C14 CL2 118.652 1.50 +MFZ C13 C14 C16 121.067 1.50 +MFZ CL2 C14 C16 120.281 1.50 +MFZ C5 C16 C9 107.504 1.88 +MFZ C5 C16 C14 134.761 3.00 +MFZ C9 C16 C14 117.735 2.16 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -129,59 +158,82 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MFZ sp3_sp3_1 C3 C2 O1 HO1 180.000 10.0 3 -MFZ const_sp2_sp2_9 C10 C12 C13 C14 0.000 5.0 2 -MFZ const_14 C12 C13 C14 CL2 180.000 10.0 2 -MFZ const_20 CL2 C14 C16 C5 0.000 10.0 2 -MFZ sp3_sp3_4 C4 C3 C2 O1 180.000 10.0 3 -MFZ other_tor_1 C2 C3 C4 C5 180.000 10.0 1 -MFZ other_tor_2 C3 C4 C5 C6 90.000 10.0 1 -MFZ const_38 C9 C16 C5 C4 180.000 10.0 2 -MFZ const_23 C4 C5 C6 N7 180.000 10.0 2 -MFZ const_25 C5 C6 N7 C9 0.000 10.0 2 -MFZ const_31 C10 C9 N7 C6 180.000 10.0 2 -MFZ const_33 C5 C16 C9 N7 0.000 10.0 2 -MFZ const_sp2_sp2_4 CL1 C10 C9 N7 0.000 5.0 2 -MFZ const_sp2_sp2_7 CL1 C10 C12 C13 180.000 5.0 2 +MFZ sp3_sp3_1 C3 C2 O1 HO1 180.000 10.0 3 +MFZ const_0 C10 C12 C13 C14 0.000 0.0 1 +MFZ const_1 C12 C13 C14 CL2 180.000 0.0 1 +MFZ const_2 CL2 C14 C16 C5 0.000 0.0 1 +MFZ const_3 C9 C16 C5 C4 180.000 0.0 1 +MFZ const_4 C4 C5 C6 N7 180.000 0.0 1 +MFZ const_5 C5 C6 N7 C9 0.000 0.0 1 +MFZ const_6 C10 C9 N7 C6 180.000 0.0 1 +MFZ const_7 C5 C16 C9 N7 0.000 0.0 1 +MFZ const_8 CL1 C10 C9 N7 0.000 0.0 1 +MFZ const_9 CL1 C10 C12 C13 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -MFZ plan-1 C10 0.020 -MFZ plan-1 C12 0.020 -MFZ plan-1 C13 0.020 -MFZ plan-1 C14 0.020 -MFZ plan-1 C16 0.020 -MFZ plan-1 C4 0.020 -MFZ plan-1 C5 0.020 -MFZ plan-1 C6 0.020 -MFZ plan-1 C9 0.020 -MFZ plan-1 CL1 0.020 -MFZ plan-1 CL2 0.020 -MFZ plan-1 H12 0.020 -MFZ plan-1 H13 0.020 -MFZ plan-1 H6 0.020 -MFZ plan-1 HN7 0.020 -MFZ plan-1 N7 0.020 +MFZ plan-1 C10 0.020 +MFZ plan-1 C12 0.020 +MFZ plan-1 C13 0.020 +MFZ plan-1 C14 0.020 +MFZ plan-1 C16 0.020 +MFZ plan-1 C5 0.020 +MFZ plan-1 C9 0.020 +MFZ plan-1 CL1 0.020 +MFZ plan-1 CL2 0.020 +MFZ plan-1 H12 0.020 +MFZ plan-1 H13 0.020 +MFZ plan-1 N7 0.020 +MFZ plan-2 C10 0.020 +MFZ plan-2 C14 0.020 +MFZ plan-2 C16 0.020 +MFZ plan-2 C4 0.020 +MFZ plan-2 C5 0.020 +MFZ plan-2 C6 0.020 +MFZ plan-2 C9 0.020 +MFZ plan-2 H6 0.020 +MFZ plan-2 HN7 0.020 +MFZ plan-2 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MFZ ring-1 C9 YES +MFZ ring-1 C10 YES +MFZ ring-1 C12 YES +MFZ ring-1 C13 YES +MFZ ring-1 C14 YES +MFZ ring-1 C16 YES +MFZ ring-2 C5 YES +MFZ ring-2 C6 YES +MFZ ring-2 N7 YES +MFZ ring-2 C9 YES +MFZ ring-2 C16 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -MFZ InChI InChI 1.03 InChI=1S/C11H7Cl2NO/c12-8-3-4-9(13)11-10(8)7(6-14-11)2-1-5-15/h3-4,6,14-15H,5H2 -MFZ InChIKey InChI 1.03 VIZAOCOKGQUJRZ-UHFFFAOYSA-N -MFZ SMILES_CANONICAL CACTVS 3.385 OCC#Cc1c[nH]c2c(Cl)ccc(Cl)c12 -MFZ SMILES CACTVS 3.385 OCC#Cc1c[nH]c2c(Cl)ccc(Cl)c12 -MFZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(c2c(c1Cl)c(c[nH]2)C#CCO)Cl -MFZ SMILES "OpenEye OEToolkits" 1.7.6 c1cc(c2c(c1Cl)c(c[nH]2)C#CCO)Cl +MFZ InChI InChI 1.03 "InChI=1S/C11H7Cl2NO/c12-8-3-4-9(13)11-10(8)7(6-14-11)2-1-5-15/h3-4,6,14-15H,5H2" +MFZ InChIKey InChI 1.03 VIZAOCOKGQUJRZ-UHFFFAOYSA-N +MFZ SMILES_CANONICAL CACTVS 3.385 "OCC#Cc1c[nH]c2c(Cl)ccc(Cl)c12" +MFZ SMILES CACTVS 3.385 "OCC#Cc1c[nH]c2c(Cl)ccc(Cl)c12" +MFZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c2c(c1Cl)c(c[nH]2)C#CCO)Cl" +MFZ SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c2c(c1Cl)c(c[nH]2)C#CCO)Cl" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MFZ acedrg 243 "dictionary generator" -MFZ acedrg_database 11 "data source" -MFZ rdkit 2017.03.2 "Chemoinformatics tool" -MFZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MFZ acedrg 326 "dictionary generator" +MFZ acedrg_database 12 "data source" +MFZ rdkit 2023.03.3 "Chemoinformatics tool" +MFZ servalcat 0.4.120 'optimization tool' diff --git a/m/MG9.cif b/m/MG9.cif index 51e57f61a..2264beec0 100644 --- a/m/MG9.cif +++ b/m/MG9.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,141 +7,203 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MG9 MG9 2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol NON-POLYMER 55 35 . -# +MG9 MG9 "2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol" NON-POLYMER 55 35 . + data_comp_MG9 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MG9 C13 C CR16 0 44.305 -21.200 -16.139 -MG9 C12 C CR16 0 44.952 -20.294 -16.963 -MG9 C11 C CR6 0 44.854 -18.915 -16.665 -MG9 N4 N NH2 0 45.461 -17.983 -17.429 -MG9 N3 N NRD6 0 44.138 -18.473 -15.587 -MG9 C10 C CR16 0 43.522 -19.382 -14.807 -MG9 C9 C CR6 0 43.582 -20.750 -15.040 -MG9 S1 S S3 0 42.741 -21.889 -13.979 -MG9 O1 O O 0 43.399 -23.154 -14.079 -MG9 O2 O O 0 42.606 -21.280 -12.692 -MG9 N2 N NT 0 41.232 -22.075 -14.594 -MG9 C3 C CH2 0 40.342 -20.898 -14.492 -MG9 C2 C CH1 0 38.906 -21.232 -14.874 -MG9 C6 C CSP 0 38.273 -22.047 -13.816 -MG9 C7 C CSP 0 37.708 -22.672 -12.976 -MG9 C8 C CH3 0 36.993 -23.464 -11.978 -MG9 C4 C CH2 0 41.148 -22.747 -15.906 -MG9 C1 C CH2 0 39.723 -23.106 -16.259 -MG9 N1 N NR6 0 38.869 -21.918 -16.171 -MG9 C5 C CR6 0 38.122 -21.414 -17.231 -MG9 C14 C CR16 0 36.735 -21.259 -17.130 -MG9 C15 C CR16 0 36.005 -20.749 -18.190 -MG9 C18 C CR16 0 38.749 -21.037 -18.424 -MG9 C17 C CR16 0 38.011 -20.530 -19.478 -MG9 C16 C CR6 0 36.622 -20.378 -19.391 -MG9 C19 C CT 0 35.807 -19.805 -20.563 -MG9 C20 C CT 0 36.039 -20.596 -21.890 -MG9 F6 F F 0 35.088 -20.342 -22.793 -MG9 F4 F F 0 36.035 -21.917 -21.690 -MG9 F5 F F 0 37.204 -20.298 -22.474 -MG9 C21 C CT 0 36.101 -18.286 -20.736 -MG9 F3 F F 0 37.350 -18.049 -21.147 -MG9 F1 F F 0 35.936 -17.615 -19.592 -MG9 F2 F F 0 35.288 -17.721 -21.633 -MG9 O3 O OH1 0 34.397 -19.900 -20.299 -MG9 H1 H H 0 44.361 -22.120 -16.325 -MG9 H2 H H 0 45.449 -20.590 -17.710 -MG9 H3 H H 0 45.331 -17.130 -17.267 -MG9 H4 H H 0 45.983 -18.232 -18.089 -MG9 H5 H H 0 43.032 -19.074 -14.070 -MG9 H6 H H 0 40.352 -20.553 -13.576 -MG9 H7 H H 0 40.673 -20.190 -15.084 -MG9 H8 H H 0 38.399 -20.383 -14.940 -MG9 H9 H H 0 36.218 -22.969 -11.666 -MG9 H10 H H 0 37.581 -23.649 -11.228 -MG9 H11 H H 0 36.702 -24.301 -12.375 -MG9 H12 H H 0 41.684 -23.565 -15.897 -MG9 H13 H H 0 41.511 -22.159 -16.598 -MG9 H14 H H 0 39.397 -23.799 -15.649 -MG9 H15 H H 0 39.694 -23.466 -17.171 -MG9 H16 H H 0 36.299 -21.503 -16.341 -MG9 H17 H H 0 35.073 -20.659 -18.091 -MG9 H18 H H 0 39.675 -21.132 -18.509 -MG9 H19 H H 0 38.462 -20.284 -20.267 -MG9 H20 H H 0 33.911 -19.579 -20.923 +MG9 C13 C13 C CR16 0 44.733 -21.216 -15.729 +MG9 C12 C12 C CR16 0 45.523 -20.311 -16.396 +MG9 C11 C11 C CR6 0 45.388 -18.941 -16.103 +MG9 N4 N4 N NH2 0 46.136 -18.006 -16.722 +MG9 N3 N3 N N20 0 44.497 -18.508 -15.183 +MG9 C10 C10 C CR16 0 43.733 -19.405 -14.542 +MG9 C9 C9 C CR6 0 43.812 -20.766 -14.779 +MG9 S1 S1 S S3 0 42.771 -21.896 -13.901 +MG9 O1 O1 O O 0 43.341 -23.203 -14.007 +MG9 O2 O2 O O 0 42.557 -21.359 -12.592 +MG9 N2 N2 N N30 0 41.319 -21.934 -14.675 +MG9 C3 C3 C CH2 0 40.355 -20.830 -14.447 +MG9 C2 C2 C CH1 0 38.944 -21.133 -14.949 +MG9 C6 C6 C CSP 0 38.204 -21.932 -13.963 +MG9 C7 C7 C CSP 0 37.580 -22.567 -13.173 +MG9 C8 C8 C CH3 0 36.800 -23.336 -12.207 +MG9 C4 C4 C CH2 0 41.302 -22.448 -16.065 +MG9 C1 C1 C CH2 0 39.903 -22.924 -16.398 +MG9 N1 N1 N NH0 0 38.934 -21.815 -16.270 +MG9 C5 C5 C CR6 0 38.109 -21.327 -17.372 +MG9 C14 C14 C CR16 0 36.776 -20.936 -17.168 +MG9 C15 C15 C CR16 0 35.967 -20.501 -18.202 +MG9 C18 C18 C CR16 0 38.535 -21.338 -18.711 +MG9 C17 C17 C CR16 0 37.731 -20.891 -19.744 +MG9 C16 C16 C CR6 0 36.412 -20.483 -19.524 +MG9 C19 C19 C CT 0 35.485 -19.979 -20.664 +MG9 C20 C20 C CT 0 35.599 -20.818 -21.973 +MG9 F6 F6 F F 0 34.568 -20.577 -22.783 +MG9 F4 F4 F F 0 35.588 -22.129 -21.731 +MG9 F5 F5 F F 0 36.694 -20.565 -22.691 +MG9 C21 C21 C CT 0 35.743 -18.477 -20.924 +MG9 F3 F3 F F 0 36.979 -18.237 -21.363 +MG9 F1 F1 F F 0 35.578 -17.745 -19.822 +MG9 F2 F2 F F 0 34.909 -17.980 -21.838 +MG9 O3 O3 O OH1 0 34.133 -20.080 -20.290 +MG9 H1 H1 H H 0 44.811 -22.130 -15.916 +MG9 H2 H2 H H 0 46.149 -20.596 -17.039 +MG9 H3 H3 H H 0 46.033 -17.159 -16.521 +MG9 H4 H4 H H 0 46.726 -18.238 -17.327 +MG9 H5 H5 H H 0 43.118 -19.092 -13.908 +MG9 H6 H6 H H 0 40.309 -20.635 -13.489 +MG9 H7 H7 H H 0 40.682 -20.024 -14.897 +MG9 H8 H8 H H 0 38.482 -20.288 -15.031 +MG9 H9 H9 H H 0 35.849 -23.222 -12.373 +MG9 H10 H10 H H 0 36.993 -23.038 -11.303 +MG9 H11 H11 H H 0 37.015 -24.280 -12.274 +MG9 H12 H12 H H 0 41.569 -21.744 -16.688 +MG9 H13 H13 H H 0 41.929 -23.192 -16.158 +MG9 H14 H14 H H 0 39.892 -23.284 -17.306 +MG9 H15 H15 H H 0 39.656 -23.649 -15.786 +MG9 H16 H16 H H 0 36.426 -20.935 -16.296 +MG9 H17 H17 H H 0 35.089 -20.222 -18.001 +MG9 H18 H18 H H 0 39.416 -21.596 -18.909 +MG9 H19 H19 H H 0 38.083 -20.889 -20.617 +MG9 H20 H20 H H 0 33.520 -19.817 -20.809 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MG9 C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,1|N<2>,1|N<3>} +MG9 C12 C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(H){1|C<3>,1|S<4>} +MG9 C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHH){1|C<3>,2|H<1>} +MG9 N4 N(C[6a]C[6a]N[6a])(H)2 +MG9 N3 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,1|H<1>,1|S<4>} +MG9 C10 C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +MG9 C9 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(SN[6]OO){1|C<3>,1|H<1>} +MG9 S1 S(C[6a]C[6a]2)(N[6]C[6]2)(O)2 +MG9 O1 O(SC[6a]N[6]O) +MG9 O2 O(SC[6a]N[6]O) +MG9 N2 N[6](C[6]C[6]HH)2(SC[6a]OO){1|C<2>,1|N<3>,3|H<1>} +MG9 C3 C[6](C[6]N[6]CH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>} +MG9 C2 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(CC)(H){1|C<4>,1|S<4>,2|C<3>,2|H<1>} +MG9 C6 C(C[6]C[6]N[6]H)(CC) +MG9 C7 C(CC[6])(CH3) +MG9 C8 C(CC)(H)3 +MG9 C4 C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>} +MG9 C1 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<2>,1|C<4>,1|H<1>,1|S<4>,2|C<3>} +MG9 N1 N[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH){1|N<3>,2|C<3>,6|H<1>} +MG9 C5 C[6a](C[6a]C[6a]H)2(N[6]C[6]2){1|C<2>,1|C<3>,2|C<4>,5|H<1>} +MG9 C14 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,3|C<4>} +MG9 C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +MG9 C18 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,3|C<4>} +MG9 C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +MG9 C16 C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>} +MG9 C19 C(C[6a]C[6a]2)(CF3)2(OH) +MG9 C20 C(CC[6a]CO)(F)3 +MG9 F6 F(CCFF) +MG9 F4 F(CCFF) +MG9 F5 F(CCFF) +MG9 C21 C(CC[6a]CO)(F)3 +MG9 F3 F(CCFF) +MG9 F1 F(CCFF) +MG9 F2 F(CCFF) +MG9 O3 O(CC[6a]CC)(H) +MG9 H1 H(C[6a]C[6a]2) +MG9 H2 H(C[6a]C[6a]2) +MG9 H3 H(NC[6a]H) +MG9 H4 H(NC[6a]H) +MG9 H5 H(C[6a]C[6a]N[6a]) +MG9 H6 H(C[6]C[6]N[6]H) +MG9 H7 H(C[6]C[6]N[6]H) +MG9 H8 H(C[6]C[6]N[6]C) +MG9 H9 H(CCHH) +MG9 H10 H(CCHH) +MG9 H11 H(CCHH) +MG9 H12 H(C[6]C[6]N[6]H) +MG9 H13 H(C[6]C[6]N[6]H) +MG9 H14 H(C[6]C[6]N[6]H) +MG9 H15 H(C[6]C[6]N[6]H) +MG9 H16 H(C[6a]C[6a]2) +MG9 H17 H(C[6a]C[6a]2) +MG9 H18 H(C[6a]C[6a]2) +MG9 H19 H(C[6a]C[6a]2) +MG9 H20 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MG9 C21 F3 SINGLE n 1.336 0.0106 1.336 0.0106 -MG9 C21 F2 SINGLE n 1.336 0.0106 1.336 0.0106 -MG9 C20 F6 SINGLE n 1.336 0.0106 1.336 0.0106 -MG9 C20 F5 SINGLE n 1.336 0.0106 1.336 0.0106 -MG9 C21 F1 SINGLE n 1.336 0.0106 1.336 0.0106 -MG9 C19 C21 SINGLE n 1.546 0.0145 1.546 0.0145 -MG9 C19 C20 SINGLE n 1.546 0.0145 1.546 0.0145 -MG9 C20 F4 SINGLE n 1.336 0.0106 1.336 0.0106 -MG9 C19 O3 SINGLE n 1.426 0.0153 1.426 0.0153 -MG9 C16 C19 SINGLE n 1.528 0.0100 1.528 0.0100 -MG9 C17 C16 DOUBLE y 1.391 0.0100 1.391 0.0100 -MG9 C18 C17 SINGLE y 1.380 0.0100 1.380 0.0100 -MG9 C15 C16 SINGLE y 1.391 0.0100 1.391 0.0100 -MG9 C5 C18 DOUBLE y 1.398 0.0124 1.398 0.0124 -MG9 C14 C15 DOUBLE y 1.380 0.0100 1.380 0.0100 -MG9 C5 C14 SINGLE y 1.398 0.0124 1.398 0.0124 -MG9 N1 C5 SINGLE n 1.388 0.0200 1.388 0.0200 -MG9 C1 N1 SINGLE n 1.464 0.0109 1.464 0.0109 -MG9 C4 C1 SINGLE n 1.511 0.0100 1.511 0.0100 -MG9 C2 N1 SINGLE n 1.465 0.0112 1.465 0.0112 -MG9 N2 C4 SINGLE n 1.471 0.0100 1.471 0.0100 -MG9 C13 C12 DOUBLE y 1.382 0.0100 1.382 0.0100 -MG9 C12 C11 SINGLE y 1.399 0.0200 1.399 0.0200 -MG9 C13 C9 SINGLE y 1.388 0.0100 1.388 0.0100 -MG9 C3 C2 SINGLE n 1.520 0.0115 1.520 0.0115 -MG9 C2 C6 SINGLE n 1.477 0.0100 1.477 0.0100 -MG9 C11 N4 SINGLE n 1.345 0.0200 1.345 0.0200 -MG9 N2 C3 SINGLE n 1.473 0.0100 1.473 0.0100 -MG9 S1 N2 SINGLE n 1.636 0.0105 1.636 0.0105 -MG9 C11 N3 DOUBLE y 1.350 0.0190 1.350 0.0190 -MG9 C6 C7 TRIPLE n 1.189 0.0100 1.189 0.0100 -MG9 S1 O1 DOUBLE n 1.429 0.0100 1.429 0.0100 -MG9 C9 S1 SINGLE n 1.768 0.0100 1.768 0.0100 -MG9 C10 C9 DOUBLE y 1.382 0.0133 1.382 0.0133 -MG9 C7 C8 SINGLE n 1.461 0.0100 1.461 0.0100 -MG9 S1 O2 DOUBLE n 1.429 0.0100 1.429 0.0100 -MG9 N3 C10 SINGLE y 1.342 0.0100 1.342 0.0100 -MG9 C13 H1 SINGLE n 1.082 0.0130 0.940 0.0163 -MG9 C12 H2 SINGLE n 1.082 0.0130 0.945 0.0200 -MG9 N4 H3 SINGLE n 1.016 0.0100 0.877 0.0200 -MG9 N4 H4 SINGLE n 1.016 0.0100 0.877 0.0200 -MG9 C10 H5 SINGLE n 1.082 0.0130 0.937 0.0100 -MG9 C3 H6 SINGLE n 1.089 0.0100 0.980 0.0149 -MG9 C3 H7 SINGLE n 1.089 0.0100 0.980 0.0149 -MG9 C2 H8 SINGLE n 1.089 0.0100 0.990 0.0186 -MG9 C8 H9 SINGLE n 1.089 0.0100 0.971 0.0200 -MG9 C8 H10 SINGLE n 1.089 0.0100 0.971 0.0200 -MG9 C8 H11 SINGLE n 1.089 0.0100 0.971 0.0200 -MG9 C4 H12 SINGLE n 1.089 0.0100 0.978 0.0101 -MG9 C4 H13 SINGLE n 1.089 0.0100 0.978 0.0101 -MG9 C1 H14 SINGLE n 1.089 0.0100 0.980 0.0193 -MG9 C1 H15 SINGLE n 1.089 0.0100 0.980 0.0193 -MG9 C14 H16 SINGLE n 1.082 0.0130 0.934 0.0100 -MG9 C15 H17 SINGLE n 1.082 0.0130 0.943 0.0173 -MG9 C18 H18 SINGLE n 1.082 0.0130 0.934 0.0100 -MG9 C17 H19 SINGLE n 1.082 0.0130 0.943 0.0173 -MG9 O3 H20 SINGLE n 0.970 0.0120 0.848 0.0200 +MG9 C21 F3 SINGLE n 1.334 0.0117 1.334 0.0117 +MG9 C21 F2 SINGLE n 1.334 0.0117 1.334 0.0117 +MG9 C20 F6 SINGLE n 1.334 0.0117 1.334 0.0117 +MG9 C20 F5 SINGLE n 1.334 0.0117 1.334 0.0117 +MG9 C21 F1 SINGLE n 1.334 0.0117 1.334 0.0117 +MG9 C19 C21 SINGLE n 1.537 0.0164 1.537 0.0164 +MG9 C19 C20 SINGLE n 1.537 0.0164 1.537 0.0164 +MG9 C20 F4 SINGLE n 1.334 0.0117 1.334 0.0117 +MG9 C19 O3 SINGLE n 1.399 0.0145 1.399 0.0145 +MG9 C16 C19 SINGLE n 1.538 0.0100 1.538 0.0100 +MG9 C17 C16 DOUBLE y 1.392 0.0122 1.392 0.0122 +MG9 C18 C17 SINGLE y 1.383 0.0100 1.383 0.0100 +MG9 C15 C16 SINGLE y 1.392 0.0122 1.392 0.0122 +MG9 C5 C18 DOUBLE y 1.397 0.0117 1.397 0.0117 +MG9 C14 C15 DOUBLE y 1.383 0.0100 1.383 0.0100 +MG9 C5 C14 SINGLE y 1.397 0.0117 1.397 0.0117 +MG9 N1 C5 SINGLE n 1.399 0.0200 1.399 0.0200 +MG9 C1 N1 SINGLE n 1.465 0.0108 1.465 0.0108 +MG9 C4 C1 SINGLE n 1.512 0.0105 1.512 0.0105 +MG9 C2 N1 SINGLE n 1.465 0.0128 1.465 0.0128 +MG9 N2 C4 SINGLE n 1.473 0.0100 1.473 0.0100 +MG9 C13 C12 DOUBLE y 1.375 0.0100 1.375 0.0100 +MG9 C12 C11 SINGLE y 1.403 0.0147 1.403 0.0147 +MG9 C13 C9 SINGLE y 1.397 0.0136 1.397 0.0136 +MG9 C3 C2 SINGLE n 1.518 0.0117 1.518 0.0117 +MG9 C2 C6 SINGLE n 1.467 0.0100 1.467 0.0100 +MG9 C11 N4 SINGLE n 1.340 0.0172 1.340 0.0172 +MG9 N2 C3 SINGLE n 1.473 0.0100 1.473 0.0100 +MG9 S1 N2 SINGLE n 1.637 0.0100 1.637 0.0100 +MG9 C11 N3 DOUBLE y 1.348 0.0139 1.348 0.0139 +MG9 C6 C7 TRIPLE n 1.190 0.0100 1.190 0.0100 +MG9 S1 O1 DOUBLE n 1.429 0.0100 1.429 0.0100 +MG9 C9 S1 SINGLE n 1.760 0.0145 1.760 0.0145 +MG9 C10 C9 DOUBLE y 1.384 0.0145 1.384 0.0145 +MG9 C7 C8 SINGLE n 1.461 0.0100 1.461 0.0100 +MG9 S1 O2 DOUBLE n 1.429 0.0100 1.429 0.0100 +MG9 N3 C10 SINGLE y 1.341 0.0100 1.341 0.0100 +MG9 C13 H1 SINGLE n 1.085 0.0150 0.937 0.0168 +MG9 C12 H2 SINGLE n 1.085 0.0150 0.942 0.0200 +MG9 N4 H3 SINGLE n 1.013 0.0120 0.875 0.0200 +MG9 N4 H4 SINGLE n 1.013 0.0120 0.875 0.0200 +MG9 C10 H5 SINGLE n 1.085 0.0150 0.937 0.0100 +MG9 C3 H6 SINGLE n 1.092 0.0100 0.979 0.0162 +MG9 C3 H7 SINGLE n 1.092 0.0100 0.979 0.0162 +MG9 C2 H8 SINGLE n 1.092 0.0100 0.968 0.0200 +MG9 C8 H9 SINGLE n 1.092 0.0100 0.971 0.0200 +MG9 C8 H10 SINGLE n 1.092 0.0100 0.971 0.0200 +MG9 C8 H11 SINGLE n 1.092 0.0100 0.971 0.0200 +MG9 C4 H12 SINGLE n 1.092 0.0100 0.977 0.0110 +MG9 C4 H13 SINGLE n 1.092 0.0100 0.977 0.0110 +MG9 C1 H14 SINGLE n 1.092 0.0100 0.979 0.0176 +MG9 C1 H15 SINGLE n 1.092 0.0100 0.979 0.0176 +MG9 C14 H16 SINGLE n 1.085 0.0150 0.940 0.0156 +MG9 C15 H17 SINGLE n 1.085 0.0150 0.944 0.0143 +MG9 C18 H18 SINGLE n 1.085 0.0150 0.940 0.0156 +MG9 C17 H19 SINGLE n 1.085 0.0150 0.944 0.0143 +MG9 O3 H20 SINGLE n 0.972 0.0180 0.840 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -150,106 +211,107 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MG9 C12 C13 C9 120.189 1.50 -MG9 C12 C13 H1 119.733 1.50 -MG9 C9 C13 H1 120.077 1.50 -MG9 C13 C12 C11 118.719 1.50 -MG9 C13 C12 H2 120.660 1.50 -MG9 C11 C12 H2 120.621 1.50 -MG9 C12 C11 N4 121.639 1.50 -MG9 C12 C11 N3 121.232 1.50 -MG9 N4 C11 N3 117.129 1.95 -MG9 C11 N4 H3 119.818 1.59 -MG9 C11 N4 H4 119.818 1.59 -MG9 H3 N4 H4 120.363 1.85 -MG9 C11 N3 C10 117.774 1.50 -MG9 C9 C10 N3 123.185 1.50 -MG9 C9 C10 H5 118.411 1.50 -MG9 N3 C10 H5 118.405 1.50 -MG9 C13 C9 S1 120.607 1.50 -MG9 C13 C9 C10 118.901 1.50 -MG9 S1 C9 C10 120.492 1.50 -MG9 N2 S1 O1 106.552 1.50 -MG9 N2 S1 C9 107.501 1.50 -MG9 N2 S1 O2 106.552 1.50 -MG9 O1 S1 C9 107.830 1.50 -MG9 O1 S1 O2 119.764 1.50 -MG9 C9 S1 O2 107.830 1.50 -MG9 C4 N2 C3 112.437 1.50 -MG9 C4 N2 S1 116.783 1.50 -MG9 C3 N2 S1 117.503 2.12 -MG9 C2 C3 N2 110.258 1.51 -MG9 C2 C3 H6 109.312 1.50 -MG9 C2 C3 H7 109.312 1.50 -MG9 N2 C3 H6 109.668 1.50 -MG9 N2 C3 H7 109.668 1.50 -MG9 H6 C3 H7 108.200 1.50 -MG9 N1 C2 C3 110.160 1.50 -MG9 N1 C2 C6 110.476 1.50 -MG9 N1 C2 H8 109.078 1.50 -MG9 C3 C2 C6 109.549 1.94 -MG9 C3 C2 H8 108.511 1.50 -MG9 C6 C2 H8 107.865 1.50 -MG9 C2 C6 C7 176.950 1.93 -MG9 C6 C7 C8 178.169 1.50 -MG9 C7 C8 H9 109.471 1.50 -MG9 C7 C8 H10 109.471 1.50 -MG9 C7 C8 H11 109.471 1.50 -MG9 H9 C8 H10 109.163 2.69 -MG9 H9 C8 H11 109.163 2.69 -MG9 H10 C8 H11 109.163 2.69 -MG9 C1 C4 N2 110.691 1.50 -MG9 C1 C4 H12 109.477 1.50 -MG9 C1 C4 H13 109.477 1.50 -MG9 N2 C4 H12 109.891 1.50 -MG9 N2 C4 H13 109.891 1.50 -MG9 H12 C4 H13 108.243 1.50 -MG9 N1 C1 C4 110.454 1.50 -MG9 N1 C1 H14 109.564 1.50 -MG9 N1 C1 H15 109.564 1.50 -MG9 C4 C1 H14 109.522 1.50 -MG9 C4 C1 H15 109.522 1.50 -MG9 H14 C1 H15 108.196 1.50 -MG9 C5 N1 C1 124.282 1.63 -MG9 C5 N1 C2 120.758 3.00 -MG9 C1 N1 C2 114.960 2.92 -MG9 C18 C5 C14 119.028 1.78 -MG9 C18 C5 N1 120.486 1.79 -MG9 C14 C5 N1 120.486 1.79 -MG9 C15 C14 C5 120.507 1.50 -MG9 C15 C14 H16 119.840 1.50 -MG9 C5 C14 H16 119.653 1.50 -MG9 C16 C15 C14 120.857 1.50 -MG9 C16 C15 H17 119.776 1.50 -MG9 C14 C15 H17 119.368 1.50 -MG9 C17 C18 C5 120.507 1.50 -MG9 C17 C18 H18 119.840 1.50 -MG9 C5 C18 H18 119.653 1.50 -MG9 C16 C17 C18 120.857 1.50 -MG9 C16 C17 H19 119.776 1.50 -MG9 C18 C17 H19 119.368 1.50 -MG9 C19 C16 C17 120.877 1.60 -MG9 C19 C16 C15 120.877 1.60 -MG9 C17 C16 C15 118.245 1.50 -MG9 C21 C19 C20 110.452 1.50 -MG9 C21 C19 O3 106.291 3.00 -MG9 C21 C19 C16 109.671 1.82 -MG9 C20 C19 O3 106.291 3.00 -MG9 C20 C19 C16 109.671 1.82 -MG9 O3 C19 C16 109.518 2.08 -MG9 F6 C20 F5 106.879 1.50 -MG9 F6 C20 C19 111.718 1.50 -MG9 F6 C20 F4 106.879 1.50 -MG9 F5 C20 C19 111.718 1.50 -MG9 F5 C20 F4 106.879 1.50 -MG9 C19 C20 F4 111.718 1.50 -MG9 F3 C21 F2 106.879 1.50 -MG9 F3 C21 F1 106.879 1.50 -MG9 F3 C21 C19 111.718 1.50 -MG9 F2 C21 F1 106.879 1.50 -MG9 F2 C21 C19 111.718 1.50 -MG9 F1 C21 C19 111.718 1.50 -MG9 C19 O3 H20 109.306 3.00 +MG9 C12 C13 C9 120.155 1.50 +MG9 C12 C13 H1 119.820 1.50 +MG9 C9 C13 H1 120.024 1.50 +MG9 C13 C12 C11 118.752 1.50 +MG9 C13 C12 H2 120.964 1.50 +MG9 C11 C12 H2 120.284 2.38 +MG9 C12 C11 N4 121.764 1.50 +MG9 C12 C11 N3 120.662 2.63 +MG9 N4 C11 N3 117.571 2.20 +MG9 C11 N4 H3 119.693 3.00 +MG9 C11 N4 H4 119.693 3.00 +MG9 H3 N4 H4 120.613 3.00 +MG9 C11 N3 C10 118.061 2.11 +MG9 C9 C10 N3 123.069 1.50 +MG9 C9 C10 H5 118.683 1.50 +MG9 N3 C10 H5 118.248 1.50 +MG9 C13 C9 S1 120.508 1.50 +MG9 C13 C9 C10 119.300 1.50 +MG9 S1 C9 C10 120.192 1.50 +MG9 N2 S1 O1 106.573 1.50 +MG9 N2 S1 C9 107.268 2.13 +MG9 N2 S1 O2 106.573 1.50 +MG9 O1 S1 C9 107.980 1.50 +MG9 O1 S1 O2 119.769 1.50 +MG9 C9 S1 O2 107.980 1.50 +MG9 C4 N2 C3 112.474 1.50 +MG9 C4 N2 S1 117.112 1.91 +MG9 C3 N2 S1 117.438 3.00 +MG9 C2 C3 N2 109.818 2.32 +MG9 C2 C3 H6 109.272 1.50 +MG9 C2 C3 H7 109.272 1.50 +MG9 N2 C3 H6 109.359 1.50 +MG9 N2 C3 H7 109.359 1.50 +MG9 H6 C3 H7 108.153 1.50 +MG9 N1 C2 C3 110.123 2.57 +MG9 N1 C2 C6 110.127 2.66 +MG9 N1 C2 H8 109.119 1.50 +MG9 C3 C2 C6 109.580 3.00 +MG9 C3 C2 H8 108.643 1.50 +MG9 C6 C2 H8 107.897 1.50 +MG9 C2 C6 C7 180.000 3.00 +MG9 C6 C7 C8 180.000 3.00 +MG9 C7 C8 H9 110.742 3.00 +MG9 C7 C8 H10 110.742 3.00 +MG9 C7 C8 H11 110.742 3.00 +MG9 H9 C8 H10 108.952 3.00 +MG9 H9 C8 H11 108.952 3.00 +MG9 H10 C8 H11 108.952 3.00 +MG9 C1 C4 N2 108.695 1.50 +MG9 C1 C4 H12 109.777 1.50 +MG9 C1 C4 H13 109.777 1.50 +MG9 N2 C4 H12 109.875 1.50 +MG9 N2 C4 H13 109.875 1.50 +MG9 H12 C4 H13 108.425 1.50 +MG9 N1 C1 C4 110.333 1.50 +MG9 N1 C1 H14 109.612 1.50 +MG9 N1 C1 H15 109.612 1.50 +MG9 C4 C1 H14 109.376 1.50 +MG9 C4 C1 H15 109.376 1.50 +MG9 H14 C1 H15 108.159 1.50 +MG9 C5 N1 C1 120.975 3.00 +MG9 C5 N1 C2 121.567 3.00 +MG9 C1 N1 C2 117.458 3.00 +MG9 C18 C5 C14 119.210 3.00 +MG9 C18 C5 N1 120.395 2.31 +MG9 C14 C5 N1 120.395 2.31 +MG9 C15 C14 C5 120.339 2.21 +MG9 C15 C14 H16 119.910 1.50 +MG9 C5 C14 H16 119.751 1.50 +MG9 C16 C15 C14 120.890 1.50 +MG9 C16 C15 H17 119.659 1.50 +MG9 C14 C15 H17 119.451 1.50 +MG9 C17 C18 C5 120.339 2.21 +MG9 C17 C18 H18 119.910 1.50 +MG9 C5 C18 H18 119.751 1.50 +MG9 C16 C17 C18 120.890 1.50 +MG9 C16 C17 H19 119.659 1.50 +MG9 C18 C17 H19 119.451 1.50 +MG9 C19 C16 C17 120.834 1.50 +MG9 C19 C16 C15 120.834 1.50 +MG9 C17 C16 C15 118.333 1.50 +MG9 C21 C19 C20 110.668 1.50 +MG9 C21 C19 O3 107.538 3.00 +MG9 C21 C19 C16 110.006 1.50 +MG9 C20 C19 O3 107.538 3.00 +MG9 C20 C19 C16 110.006 1.50 +MG9 O3 C19 C16 110.829 3.00 +MG9 F6 C20 F5 106.833 1.50 +MG9 F6 C20 C19 111.906 2.60 +MG9 F6 C20 F4 106.833 1.50 +MG9 F5 C20 C19 111.906 2.60 +MG9 F5 C20 F4 106.833 1.50 +MG9 C19 C20 F4 111.906 2.60 +MG9 F3 C21 F2 106.833 1.50 +MG9 F3 C21 F1 106.833 1.50 +MG9 F3 C21 C19 111.906 2.60 +MG9 F2 C21 F1 106.833 1.50 +MG9 F2 C21 C19 111.906 2.60 +MG9 F1 C21 C19 111.906 2.60 +MG9 C19 O3 H20 117.597 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -260,34 +322,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MG9 const_sp2_sp2_1 C11 C12 C13 C9 0.000 5.0 2 -MG9 const_42 C12 C13 C9 S1 180.000 10.0 2 -MG9 sp3_sp3_47 C2 C3 N2 S1 -60.000 10.0 3 -MG9 sp3_sp3_2 C1 C4 N2 S1 180.000 10.0 3 -MG9 sp3_sp3_19 C6 C2 C3 N2 -60.000 10.0 3 -MG9 sp2_sp3_11 C5 N1 C2 C6 -60.000 10.0 6 -MG9 other_tor_1 C2 C6 C7 C8 180.000 10.0 1 -MG9 sp3_sp3_58 C6 C7 C8 H9 180.000 10.0 3 -MG9 sp3_sp3_7 N1 C1 C4 N2 -60.000 10.0 3 -MG9 sp2_sp3_4 C5 N1 C1 C4 180.000 10.0 6 -MG9 sp2_sp2_1 C18 C5 N1 C1 180.000 5.0 2 -MG9 const_37 C15 C14 C5 C18 0.000 10.0 2 -MG9 const_17 C17 C18 C5 C14 0.000 10.0 2 -MG9 const_sp2_sp2_7 N4 C11 C12 C13 180.000 5.0 2 -MG9 const_33 C5 C14 C15 C16 0.000 10.0 2 -MG9 const_30 C14 C15 C16 C19 180.000 10.0 2 -MG9 const_21 C16 C17 C18 C5 0.000 10.0 2 -MG9 const_27 C19 C16 C17 C18 180.000 10.0 2 -MG9 sp2_sp3_14 C17 C16 C19 C21 -90.000 10.0 6 -MG9 sp3_sp3_34 C21 C19 C20 F6 180.000 10.0 3 -MG9 sp3_sp3_28 C20 C19 C21 F3 60.000 10.0 3 -MG9 sp3_sp3_44 C21 C19 O3 H20 60.000 10.0 3 -MG9 sp2_sp2_5 C12 C11 N4 H3 180.000 5.0 2 -MG9 const_10 N4 C11 N3 C10 180.000 10.0 2 -MG9 const_11 C9 C10 N3 C11 0.000 10.0 2 -MG9 const_14 N3 C10 C9 S1 180.000 10.0 2 -MG9 sp2_sp3_19 C13 C9 S1 O1 150.000 10.0 6 -MG9 sp3_sp3_53 C4 N2 S1 O1 -60.000 10.0 3 +MG9 const_0 C11 C12 C13 C9 0.000 0.0 1 +MG9 const_1 C12 C13 C9 S1 180.000 0.0 1 +MG9 sp3_sp3_1 C2 C3 N2 S1 -60.000 10.0 3 +MG9 sp3_sp3_2 C1 C4 N2 S1 180.000 10.0 3 +MG9 sp3_sp3_3 C6 C2 C3 N2 -60.000 10.0 3 +MG9 sp2_sp3_1 C5 N1 C2 C6 -60.000 20.0 6 +MG9 sp3_sp3_4 N1 C1 C4 N2 -60.000 10.0 3 +MG9 sp2_sp3_2 C5 N1 C1 C4 180.000 20.0 6 +MG9 sp2_sp2_1 C18 C5 N1 C1 180.000 5.0 2 +MG9 const_2 C15 C14 C5 C18 0.000 0.0 1 +MG9 const_3 C17 C18 C5 C14 0.000 0.0 1 +MG9 const_4 N4 C11 C12 C13 180.000 0.0 1 +MG9 const_5 C5 C14 C15 C16 0.000 0.0 1 +MG9 const_6 C14 C15 C16 C19 180.000 0.0 1 +MG9 const_7 C16 C17 C18 C5 0.000 0.0 1 +MG9 const_8 C19 C16 C17 C18 180.000 0.0 1 +MG9 sp2_sp3_3 C17 C16 C19 C21 -90.000 20.0 6 +MG9 sp3_sp3_5 C21 C19 C20 F6 180.000 10.0 3 +MG9 sp3_sp3_6 C20 C19 C21 F3 60.000 10.0 3 +MG9 sp3_sp3_7 C21 C19 O3 H20 60.000 10.0 3 +MG9 sp2_sp2_2 C12 C11 N4 H3 180.000 5.0 2 +MG9 const_9 N4 C11 N3 C10 180.000 0.0 1 +MG9 const_10 C9 C10 N3 C11 0.000 0.0 1 +MG9 const_11 N3 C10 C9 S1 180.000 0.0 1 +MG9 sp2_sp3_4 C13 C9 S1 O1 150.000 20.0 6 +MG9 sp3_sp3_8 C4 N2 S1 O1 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -296,67 +357,94 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -MG9 chir_1 S1 O1 O2 N2 both -MG9 chir_2 N2 S1 C3 C4 negative -MG9 chir_3 C2 N1 C3 C6 positive -MG9 chir_4 C19 O3 C21 C20 both -MG9 chir_5 C20 F6 F5 F4 both -MG9 chir_6 C21 F3 F2 F1 both +MG9 chir_1 C2 N1 C3 C6 positive +MG9 chir_2 S1 O1 O2 N2 both +MG9 chir_3 N2 S1 C3 C4 both +MG9 chir_4 C19 O3 C21 C20 both +MG9 chir_5 C20 F6 F5 F4 both +MG9 chir_6 C21 F3 F2 F1 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -MG9 plan-1 C10 0.020 -MG9 plan-1 C11 0.020 -MG9 plan-1 C12 0.020 -MG9 plan-1 C13 0.020 -MG9 plan-1 C9 0.020 -MG9 plan-1 H1 0.020 -MG9 plan-1 H2 0.020 -MG9 plan-1 H5 0.020 -MG9 plan-1 N3 0.020 -MG9 plan-1 N4 0.020 -MG9 plan-1 S1 0.020 -MG9 plan-2 C14 0.020 -MG9 plan-2 C15 0.020 -MG9 plan-2 C16 0.020 -MG9 plan-2 C17 0.020 -MG9 plan-2 C18 0.020 -MG9 plan-2 C19 0.020 -MG9 plan-2 C5 0.020 -MG9 plan-2 H16 0.020 -MG9 plan-2 H17 0.020 -MG9 plan-2 H18 0.020 -MG9 plan-2 H19 0.020 -MG9 plan-2 N1 0.020 -MG9 plan-3 C11 0.020 -MG9 plan-3 H3 0.020 -MG9 plan-3 H4 0.020 -MG9 plan-3 N4 0.020 -MG9 plan-4 C1 0.020 -MG9 plan-4 C2 0.020 -MG9 plan-4 C5 0.020 -MG9 plan-4 N1 0.020 +MG9 plan-1 C10 0.020 +MG9 plan-1 C11 0.020 +MG9 plan-1 C12 0.020 +MG9 plan-1 C13 0.020 +MG9 plan-1 C9 0.020 +MG9 plan-1 H1 0.020 +MG9 plan-1 H2 0.020 +MG9 plan-1 H5 0.020 +MG9 plan-1 N3 0.020 +MG9 plan-1 N4 0.020 +MG9 plan-1 S1 0.020 +MG9 plan-2 C14 0.020 +MG9 plan-2 C15 0.020 +MG9 plan-2 C16 0.020 +MG9 plan-2 C17 0.020 +MG9 plan-2 C18 0.020 +MG9 plan-2 C19 0.020 +MG9 plan-2 C5 0.020 +MG9 plan-2 H16 0.020 +MG9 plan-2 H17 0.020 +MG9 plan-2 H18 0.020 +MG9 plan-2 H19 0.020 +MG9 plan-2 N1 0.020 +MG9 plan-3 C11 0.020 +MG9 plan-3 H3 0.020 +MG9 plan-3 H4 0.020 +MG9 plan-3 N4 0.020 +MG9 plan-4 C1 0.020 +MG9 plan-4 C2 0.020 +MG9 plan-4 C5 0.020 +MG9 plan-4 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MG9 ring-1 C13 YES +MG9 ring-1 C12 YES +MG9 ring-1 C11 YES +MG9 ring-1 N3 YES +MG9 ring-1 C10 YES +MG9 ring-1 C9 YES +MG9 ring-2 N2 NO +MG9 ring-2 C3 NO +MG9 ring-2 C2 NO +MG9 ring-2 C4 NO +MG9 ring-2 C1 NO +MG9 ring-2 N1 NO +MG9 ring-3 C5 YES +MG9 ring-3 C14 YES +MG9 ring-3 C15 YES +MG9 ring-3 C18 YES +MG9 ring-3 C17 YES +MG9 ring-3 C16 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -MG9 SMILES ACDLabs 12.01 O=S(=O)(c1ccc(nc1)N)N3CC(C#CC)N(c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)CC3 -MG9 InChI InChI 1.03 InChI=1S/C21H20F6N4O3S/c1-2-3-16-13-30(35(33,34)17-8-9-18(28)29-12-17)10-11-31(16)15-6-4-14(5-7-15)19(32,20(22,23)24)21(25,26)27/h4-9,12,16,32H,10-11,13H2,1H3,(H2,28,29)/t16-/m0/s1 -MG9 InChIKey InChI 1.03 SIFKNECWLVONIH-INIZCTEOSA-N -MG9 SMILES_CANONICAL CACTVS 3.385 CC#C[C@H]1CN(CCN1c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3 -MG9 SMILES CACTVS 3.385 CC#C[CH]1CN(CCN1c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3 -MG9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CC#C[C@H]1CN(CCN1c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c3ccc(nc3)N -MG9 SMILES "OpenEye OEToolkits" 1.7.6 CC#CC1CN(CCN1c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c3ccc(nc3)N +MG9 SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(nc1)N)N3CC(C#CC)N(c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)CC3" +MG9 InChI InChI 1.03 "InChI=1S/C21H20F6N4O3S/c1-2-3-16-13-30(35(33,34)17-8-9-18(28)29-12-17)10-11-31(16)15-6-4-14(5-7-15)19(32,20(22,23)24)21(25,26)27/h4-9,12,16,32H,10-11,13H2,1H3,(H2,28,29)/t16-/m0/s1" +MG9 InChIKey InChI 1.03 SIFKNECWLVONIH-INIZCTEOSA-N +MG9 SMILES_CANONICAL CACTVS 3.385 "CC#C[C@H]1CN(CCN1c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3" +MG9 SMILES CACTVS 3.385 "CC#C[CH]1CN(CCN1c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3" +MG9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC#C[C@H]1CN(CCN1c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c3ccc(nc3)N" +MG9 SMILES "OpenEye OEToolkits" 1.7.6 "CC#CC1CN(CCN1c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c3ccc(nc3)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MG9 acedrg 243 "dictionary generator" -MG9 acedrg_database 11 "data source" -MG9 rdkit 2017.03.2 "Chemoinformatics tool" -MG9 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MG9 acedrg 326 "dictionary generator" +MG9 acedrg_database 12 "data source" +MG9 rdkit 2023.03.3 "Chemoinformatics tool" +MG9 servalcat 0.4.120 'optimization tool' diff --git a/m/MIL.cif b/m/MIL.cif index 3669445ac..276e8aaac 100644 --- a/m/MIL.cif +++ b/m/MIL.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,80 +7,112 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MIL MIL MILRINONE NON-POLYMER 25 16 . -# +MIL MIL MILRINONE NON-POLYMER 25 16 . + data_comp_MIL -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MIL C1 C CR6 0 21.879 43.176 24.561 -MIL C2 C CR6 0 22.188 44.193 23.624 -MIL C4 C CR6 0 22.202 42.569 21.823 -MIL C5 C CR6 0 21.889 41.536 22.777 -MIL C6 C CR16 0 21.734 41.859 24.126 -MIL C2A C CH3 0 22.361 45.628 24.009 -MIL C5A C CSP 0 21.743 40.183 22.304 -MIL "C1'" C CR6 0 21.705 43.474 26.011 -MIL "C2'" C CR16 0 20.608 44.172 26.481 -MIL "C3'" C CR16 0 20.484 44.426 27.836 -MIL "C5'" C CR16 0 22.433 43.352 28.288 -MIL "C6'" C CR16 0 22.632 43.058 26.950 -MIL O4 O O 0 22.357 42.371 20.609 -MIL N3 N NR6 0 22.337 43.858 22.304 -MIL N5A N NSP 0 21.640 39.091 21.962 -MIL "N4'" N NRD6 0 21.377 44.029 28.747 -MIL H6 H H 0 21.529 41.183 24.749 -MIL H2A1 H H 0 22.603 46.153 23.233 -MIL H2A2 H H 0 23.060 45.702 24.675 -MIL H2A3 H H 0 21.531 45.965 24.377 -MIL "H2'" H H 0 19.943 44.480 25.879 -MIL "H3'" H H 0 19.728 44.907 28.137 -MIL "H5'" H H 0 23.079 43.060 28.914 -MIL "H6'" H H 0 23.402 42.574 26.681 -MIL HN3 H H 0 22.527 44.486 21.721 +MIL C1 C1 C CR6 0 21.842 43.242 24.551 +MIL C2 C2 C CR6 0 21.883 44.212 23.520 +MIL C4 C4 C CR6 0 22.047 42.503 21.800 +MIL C5 C5 C CR6 0 21.931 41.532 22.794 +MIL C6 C6 C CR16 0 21.802 41.904 24.135 +MIL C2A C2A C CH3 0 21.928 45.692 23.756 +MIL C5A C5A C CSP 0 21.943 40.156 22.389 +MIL "C1'" C1' C CR6 0 21.634 43.472 26.020 +MIL "C2'" C2' C CR16 0 20.721 44.380 26.526 +MIL "C3'" C3' C CR16 0 20.602 44.563 27.889 +MIL "C5'" C5' C CR16 0 22.284 43.121 28.302 +MIL "C6'" C6' C CR16 0 22.461 42.874 26.955 +MIL O4 O4 O O 0 22.160 42.256 20.596 +MIL N3 N3 N NH1 0 22.030 43.813 22.224 +MIL N5A N5A N NSP 0 21.953 39.060 22.066 +MIL "N4'" N4' N N20 0 21.372 43.957 28.788 +MIL H6 H6 H H 0 21.726 41.227 24.796 +MIL H2A1 H2A1 H H 0 22.399 46.132 23.032 +MIL H2A2 H2A2 H H 0 22.398 45.875 24.583 +MIL H2A3 H2A3 H H 0 21.025 46.039 23.813 +MIL "H2'" H2' H H 0 20.126 44.827 25.945 +MIL "H3'" H3' H H 0 19.944 45.162 28.204 +MIL "H5'" H5' H H 0 22.846 42.675 28.916 +MIL "H6'" H6' H H 0 23.128 42.263 26.678 +MIL HN3 HN3 H H 0 22.106 44.430 21.572 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MIL C1 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]C){1|C<2>,3|C<3>,3|H<1>} +MIL C2 C[6a](C[6a]C[6a]2)(N[6a]C[6a]H)(CH3){1|H<1>,1|O<1>,3|C<3>} +MIL C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|H<1>} +MIL C5 C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CN){1|H<1>,2|C<3>} +MIL C6 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>} +MIL C2A C(C[6a]C[6a]N[6a])(H)3 +MIL C5A C(C[6a]C[6a]2)(N) +MIL "C1'" C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<3>,1|C<4>,1|N<2>,1|N<3>,3|H<1>} +MIL "C2'" C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +MIL "C3'" C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +MIL "C5'" C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +MIL "C6'" C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +MIL O4 O(C[6a]C[6a]N[6a]) +MIL N3 N[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<2>,2|C<3>} +MIL N5A N(CC[6a]) +MIL "N4'" N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +MIL H6 H(C[6a]C[6a]2) +MIL H2A1 H(CC[6a]HH) +MIL H2A2 H(CC[6a]HH) +MIL H2A3 H(CC[6a]HH) +MIL "H2'" H(C[6a]C[6a]2) +MIL "H3'" H(C[6a]C[6a]N[6a]) +MIL "H5'" H(C[6a]C[6a]N[6a]) +MIL "H6'" H(C[6a]C[6a]2) +MIL HN3 H(N[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MIL C1 C2 DOUBLE y 1.405 0.0158 1.405 0.0158 -MIL C1 C6 SINGLE y 1.385 0.0150 1.385 0.0150 -MIL C1 "C1'" SINGLE n 1.489 0.0100 1.489 0.0100 -MIL C2 C2A SINGLE n 1.494 0.0100 1.494 0.0100 -MIL C2 N3 SINGLE y 1.363 0.0124 1.363 0.0124 -MIL C4 C5 SINGLE y 1.437 0.0100 1.437 0.0100 -MIL C4 O4 DOUBLE n 1.239 0.0100 1.239 0.0100 -MIL C4 N3 SINGLE y 1.379 0.0100 1.379 0.0100 -MIL C5 C6 DOUBLE y 1.390 0.0116 1.390 0.0116 -MIL C5 C5A SINGLE n 1.440 0.0102 1.440 0.0102 -MIL C5A N5A TRIPLE n 1.149 0.0200 1.149 0.0200 -MIL "C1'" "C2'" DOUBLE y 1.379 0.0100 1.379 0.0100 -MIL "C1'" "C6'" SINGLE y 1.379 0.0100 1.379 0.0100 -MIL "C2'" "C3'" SINGLE y 1.381 0.0100 1.381 0.0100 -MIL "C3'" "N4'" DOUBLE y 1.332 0.0107 1.332 0.0107 -MIL "C5'" "C6'" DOUBLE y 1.381 0.0100 1.381 0.0100 -MIL "C5'" "N4'" SINGLE y 1.332 0.0107 1.332 0.0107 -MIL C6 H6 SINGLE n 1.082 0.0130 0.942 0.0131 -MIL C2A H2A1 SINGLE n 1.089 0.0100 0.968 0.0196 -MIL C2A H2A2 SINGLE n 1.089 0.0100 0.968 0.0196 -MIL C2A H2A3 SINGLE n 1.089 0.0100 0.968 0.0196 -MIL "C2'" "H2'" SINGLE n 1.082 0.0130 0.948 0.0200 -MIL "C3'" "H3'" SINGLE n 1.082 0.0130 0.945 0.0200 -MIL "C5'" "H5'" SINGLE n 1.082 0.0130 0.945 0.0200 -MIL "C6'" "H6'" SINGLE n 1.082 0.0130 0.948 0.0200 -MIL N3 HN3 SINGLE n 1.016 0.0100 0.876 0.0200 +MIL C1 C2 DOUBLE y 1.406 0.0106 1.406 0.0106 +MIL C1 C6 SINGLE y 1.395 0.0111 1.395 0.0111 +MIL C1 "C1'" SINGLE n 1.491 0.0100 1.491 0.0100 +MIL C2 C2A SINGLE n 1.496 0.0100 1.496 0.0100 +MIL C2 N3 SINGLE y 1.360 0.0125 1.360 0.0125 +MIL C4 C5 SINGLE y 1.400 0.0148 1.400 0.0148 +MIL C4 O4 DOUBLE n 1.234 0.0121 1.234 0.0121 +MIL C4 N3 SINGLE y 1.379 0.0100 1.379 0.0100 +MIL C5 C6 DOUBLE y 1.399 0.0100 1.399 0.0100 +MIL C5 C5A SINGLE n 1.434 0.0100 1.434 0.0100 +MIL C5A N5A TRIPLE n 1.143 0.0104 1.143 0.0104 +MIL "C1'" "C2'" DOUBLE y 1.379 0.0100 1.379 0.0100 +MIL "C1'" "C6'" SINGLE y 1.379 0.0100 1.379 0.0100 +MIL "C2'" "C3'" SINGLE y 1.381 0.0109 1.381 0.0109 +MIL "C3'" "N4'" DOUBLE y 1.332 0.0124 1.332 0.0124 +MIL "C5'" "C6'" DOUBLE y 1.381 0.0109 1.381 0.0109 +MIL "C5'" "N4'" SINGLE y 1.332 0.0124 1.332 0.0124 +MIL C6 H6 SINGLE n 1.085 0.0150 0.950 0.0200 +MIL C2A H2A1 SINGLE n 1.092 0.0100 0.969 0.0191 +MIL C2A H2A2 SINGLE n 1.092 0.0100 0.969 0.0191 +MIL C2A H2A3 SINGLE n 1.092 0.0100 0.969 0.0191 +MIL "C2'" "H2'" SINGLE n 1.085 0.0150 0.946 0.0200 +MIL "C3'" "H3'" SINGLE n 1.085 0.0150 0.944 0.0200 +MIL "C5'" "H5'" SINGLE n 1.085 0.0150 0.944 0.0200 +MIL "C6'" "H6'" SINGLE n 1.085 0.0150 0.946 0.0200 +MIL N3 HN3 SINGLE n 1.013 0.0120 0.901 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -89,47 +120,48 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MIL C2 C1 C6 119.501 1.61 -MIL C2 C1 "C1'" 121.097 2.46 -MIL C6 C1 "C1'" 119.402 1.53 -MIL C1 C2 C2A 122.770 1.50 -MIL C1 C2 N3 119.583 1.50 -MIL C2A C2 N3 117.647 1.50 -MIL C5 C4 O4 123.825 1.50 -MIL C5 C4 N3 117.663 2.25 -MIL O4 C4 N3 118.512 1.50 -MIL C4 C5 C6 119.732 1.50 -MIL C4 C5 C5A 118.272 1.50 -MIL C6 C5 C5A 121.995 1.50 -MIL C1 C6 C5 119.868 1.50 -MIL C1 C6 H6 119.910 1.50 -MIL C5 C6 H6 120.221 1.50 -MIL C2 C2A H2A1 109.504 1.50 -MIL C2 C2A H2A2 109.504 1.50 -MIL C2 C2A H2A3 109.504 1.50 -MIL H2A1 C2A H2A2 109.339 1.66 -MIL H2A1 C2A H2A3 109.339 1.66 -MIL H2A2 C2A H2A3 109.339 1.66 -MIL C5 C5A N5A 177.968 1.50 -MIL C1 "C1'" "C2'" 121.708 1.52 -MIL C1 "C1'" "C6'" 121.708 1.52 -MIL "C2'" "C1'" "C6'" 116.585 1.50 -MIL "C1'" "C2'" "C3'" 119.674 1.50 -MIL "C1'" "C2'" "H2'" 120.360 1.50 -MIL "C3'" "C2'" "H2'" 119.966 1.50 -MIL "C2'" "C3'" "N4'" 123.770 1.50 -MIL "C2'" "C3'" "H3'" 118.343 1.50 -MIL "N4'" "C3'" "H3'" 117.887 1.50 -MIL "C6'" "C5'" "N4'" 123.770 1.50 -MIL "C6'" "C5'" "H5'" 118.343 1.50 -MIL "N4'" "C5'" "H5'" 117.887 1.50 -MIL "C1'" "C6'" "C5'" 119.674 1.50 -MIL "C1'" "C6'" "H6'" 120.360 1.50 -MIL "C5'" "C6'" "H6'" 119.966 1.50 -MIL C2 N3 C4 123.653 1.50 -MIL C2 N3 HN3 118.812 2.27 -MIL C4 N3 HN3 117.535 1.78 -MIL "C3'" "N4'" "C5'" 116.528 1.50 +MIL C2 C1 C6 119.510 3.00 +MIL C2 C1 "C1'" 121.071 3.00 +MIL C6 C1 "C1'" 119.419 3.00 +MIL C1 C2 C2A 123.000 1.50 +MIL C1 C2 N3 119.560 1.50 +MIL C2A C2 N3 117.440 1.50 +MIL C5 C4 O4 124.441 1.50 +MIL C5 C4 N3 115.995 1.50 +MIL O4 C4 N3 119.564 1.50 +MIL C4 C5 C6 119.835 1.78 +MIL C4 C5 C5A 118.135 2.05 +MIL C6 C5 C5A 122.030 1.50 +MIL C1 C6 C5 121.358 1.50 +MIL C1 C6 H6 118.707 1.50 +MIL C5 C6 H6 119.935 1.50 +MIL C2 C2A H2A1 109.472 1.50 +MIL C2 C2A H2A2 109.472 1.50 +MIL C2 C2A H2A3 109.472 1.50 +MIL H2A1 C2A H2A2 109.327 3.00 +MIL H2A1 C2A H2A3 109.327 3.00 +MIL H2A2 C2A H2A3 109.327 3.00 +MIL C5 C5A N5A 180.000 3.00 +MIL C1 "C1'" "C2'" 121.674 2.79 +MIL C1 "C1'" "C6'" 121.674 2.79 +MIL "C2'" "C1'" "C6'" 116.652 1.51 +MIL "C1'" "C2'" "C3'" 119.648 1.50 +MIL "C1'" "C2'" "H2'" 120.311 1.50 +MIL "C3'" "C2'" "H2'" 120.042 1.50 +MIL "C2'" "C3'" "N4'" 123.691 1.50 +MIL "C2'" "C3'" "H3'" 118.318 1.65 +MIL "N4'" "C3'" "H3'" 117.991 1.50 +MIL "C6'" "C5'" "N4'" 123.691 1.50 +MIL "C6'" "C5'" "H5'" 118.318 1.65 +MIL "N4'" "C5'" "H5'" 117.991 1.50 +MIL "C1'" "C6'" "C5'" 119.648 1.50 +MIL "C1'" "C6'" "H6'" 120.311 1.50 +MIL "C5'" "C6'" "H6'" 120.042 1.50 +MIL C2 N3 C4 123.742 1.50 +MIL C2 N3 HN3 119.391 3.00 +MIL C4 N3 HN3 116.867 3.00 +MIL "C3'" "N4'" "C5'" 116.670 2.24 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -140,68 +172,88 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MIL const_18 C6 C1 C2 C2A 180.000 10.0 2 -MIL const_37 C2 C1 C6 C5 0.000 10.0 2 -MIL sp2_sp2_1 C2 C1 "C1'" "C2'" 180.000 5.0 2 -MIL const_13 "N4'" "C5'" "C6'" "C1'" 0.000 10.0 2 -MIL const_11 "C6'" "C5'" "N4'" "C3'" 0.000 10.0 2 -MIL const_23 C2A C2 N3 C4 180.000 10.0 2 -MIL sp2_sp3_1 C1 C2 C2A H2A1 150.000 10.0 6 -MIL const_27 O4 C4 N3 C2 180.000 10.0 2 -MIL const_32 O4 C4 C5 C5A 0.000 10.0 2 -MIL const_35 C5A C5 C6 C1 180.000 10.0 2 -MIL other_tor_1 N5A C5A C5 C4 90.000 10.0 1 -MIL const_43 C1 "C1'" "C6'" "C5'" 180.000 10.0 2 -MIL const_sp2_sp2_3 C1 "C1'" "C2'" "C3'" 180.000 5.0 2 -MIL const_sp2_sp2_5 "C1'" "C2'" "C3'" "N4'" 0.000 5.0 2 -MIL const_sp2_sp2_9 "C2'" "C3'" "N4'" "C5'" 0.000 5.0 2 +MIL const_0 C6 C1 C2 C2A 180.000 0.0 1 +MIL const_1 C2 C1 C6 C5 0.000 0.0 1 +MIL sp2_sp2_1 C2 C1 "C1'" "C2'" 180.000 5.0 2 +MIL const_2 "N4'" "C5'" "C6'" "C1'" 0.000 0.0 1 +MIL const_3 "C6'" "C5'" "N4'" "C3'" 0.000 0.0 1 +MIL const_4 C2A C2 N3 C4 180.000 0.0 1 +MIL sp2_sp3_1 C1 C2 C2A H2A1 150.000 20.0 6 +MIL const_5 O4 C4 N3 C2 180.000 0.0 1 +MIL const_6 O4 C4 C5 C5A 0.000 0.0 1 +MIL const_7 C5A C5 C6 C1 180.000 0.0 1 +MIL const_8 C1 "C1'" "C6'" "C5'" 180.000 0.0 1 +MIL const_9 C1 "C1'" "C2'" "C3'" 180.000 0.0 1 +MIL const_10 "C1'" "C2'" "C3'" "N4'" 0.000 0.0 1 +MIL const_11 "C2'" "C3'" "N4'" "C5'" 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -MIL plan-1 C1 0.020 -MIL plan-1 "C1'" 0.020 -MIL plan-1 C2 0.020 -MIL plan-1 C2A 0.020 -MIL plan-1 C4 0.020 -MIL plan-1 C5 0.020 -MIL plan-1 C5A 0.020 -MIL plan-1 C6 0.020 -MIL plan-1 H6 0.020 -MIL plan-1 HN3 0.020 -MIL plan-1 N3 0.020 -MIL plan-1 O4 0.020 -MIL plan-2 C1 0.020 -MIL plan-2 "C1'" 0.020 -MIL plan-2 "C2'" 0.020 -MIL plan-2 "C3'" 0.020 -MIL plan-2 "C5'" 0.020 -MIL plan-2 "C6'" 0.020 -MIL plan-2 "H2'" 0.020 -MIL plan-2 "H3'" 0.020 -MIL plan-2 "H5'" 0.020 -MIL plan-2 "H6'" 0.020 -MIL plan-2 "N4'" 0.020 +MIL plan-1 C1 0.020 +MIL plan-1 "C1'" 0.020 +MIL plan-1 C2 0.020 +MIL plan-1 C2A 0.020 +MIL plan-1 C4 0.020 +MIL plan-1 C5 0.020 +MIL plan-1 C5A 0.020 +MIL plan-1 C6 0.020 +MIL plan-1 H6 0.020 +MIL plan-1 HN3 0.020 +MIL plan-1 N3 0.020 +MIL plan-1 O4 0.020 +MIL plan-2 C1 0.020 +MIL plan-2 "C1'" 0.020 +MIL plan-2 "C2'" 0.020 +MIL plan-2 "C3'" 0.020 +MIL plan-2 "C5'" 0.020 +MIL plan-2 "C6'" 0.020 +MIL plan-2 "H2'" 0.020 +MIL plan-2 "H3'" 0.020 +MIL plan-2 "H5'" 0.020 +MIL plan-2 "H6'" 0.020 +MIL plan-2 "N4'" 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MIL ring-1 C1 YES +MIL ring-1 C2 YES +MIL ring-1 C4 YES +MIL ring-1 C5 YES +MIL ring-1 C6 YES +MIL ring-1 N3 YES +MIL ring-2 C1' YES +MIL ring-2 C2' YES +MIL ring-2 C3' YES +MIL ring-2 C5' YES +MIL ring-2 C6' YES +MIL ring-2 N4' YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -MIL SMILES ACDLabs 10.04 N#CC1=CC(=C(NC1=O)C)c2ccncc2 -MIL SMILES_CANONICAL CACTVS 3.341 CC1=C(C=C(C#N)C(=O)N1)c2ccncc2 -MIL SMILES CACTVS 3.341 CC1=C(C=C(C#N)C(=O)N1)c2ccncc2 -MIL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=C(C=C(C(=O)N1)C#N)c2ccncc2 -MIL SMILES "OpenEye OEToolkits" 1.5.0 CC1=C(C=C(C(=O)N1)C#N)c2ccncc2 -MIL InChI InChI 1.03 InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16) -MIL InChIKey InChI 1.03 PZRHRDRVRGEVNW-UHFFFAOYSA-N +MIL SMILES ACDLabs 10.04 "N#CC1=CC(=C(NC1=O)C)c2ccncc2" +MIL SMILES_CANONICAL CACTVS 3.341 "CC1=C(C=C(C#N)C(=O)N1)c2ccncc2" +MIL SMILES CACTVS 3.341 "CC1=C(C=C(C#N)C(=O)N1)c2ccncc2" +MIL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=C(C=C(C(=O)N1)C#N)c2ccncc2" +MIL SMILES "OpenEye OEToolkits" 1.5.0 "CC1=C(C=C(C(=O)N1)C#N)c2ccncc2" +MIL InChI InChI 1.03 "InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)" +MIL InChIKey InChI 1.03 PZRHRDRVRGEVNW-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MIL acedrg 243 "dictionary generator" -MIL acedrg_database 11 "data source" -MIL rdkit 2017.03.2 "Chemoinformatics tool" -MIL refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MIL acedrg 326 "dictionary generator" +MIL acedrg_database 12 "data source" +MIL rdkit 2023.03.3 "Chemoinformatics tool" +MIL servalcat 0.4.120 'optimization tool' diff --git a/m/MJP.cif b/m/MJP.cif index 4e86cb0a4..fa7fe7783 100644 --- a/m/MJP.cif +++ b/m/MJP.cif @@ -7,107 +7,151 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MJP MJP 2-azanyl-N-[4-[(3-cyano-1H-indol-5-yl)oxy]phenyl]ethanamide NON-POLYMER 38 23 . +MJP MJP "2-azanyl-N-[4-[(3-cyano-1H-indol-5-yl)oxy]phenyl]ethanamide" NON-POLYMER 38 23 . data_comp_MJP loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MJP N3 N NSP 0 -45.393 -42.411 -11.525 -MJP C16 C CSP 0 -44.277 -42.154 -11.641 -MJP C14 C CR5 0 -42.889 -41.841 -11.675 -MJP C15 C CR15 0 -41.868 -42.653 -11.223 -MJP N2 N NR5 0 -40.679 -42.007 -11.426 -MJP C11 C CR56 0 -40.905 -40.781 -12.006 -MJP C10 C CR16 0 -40.010 -39.783 -12.394 -MJP C9 C CR16 0 -40.527 -38.638 -12.958 -MJP C12 C CR56 0 -42.289 -40.639 -12.180 -MJP C13 C CR16 0 -42.792 -39.465 -12.758 -MJP C8 C CR6 0 -41.903 -38.478 -13.145 -MJP O1 O O2 0 -42.401 -37.309 -13.714 -MJP C2 C CR6 0 -41.913 -36.769 -14.901 -MJP C1 C CR16 0 -41.765 -37.537 -16.042 -MJP C3 C CR16 0 -41.586 -35.426 -14.908 -MJP C4 C CR16 0 -41.099 -34.845 -16.069 -MJP C5 C CR6 0 -40.942 -35.602 -17.226 -MJP C C CR16 0 -41.275 -36.953 -17.201 -MJP N N NH1 0 -40.440 -34.988 -18.398 -MJP C6 C C 0 -40.935 -35.053 -19.652 -MJP O O O 0 -42.034 -35.518 -19.945 -MJP C7 C CH2 0 -40.027 -34.491 -20.722 -MJP N1 N NT3 1 -38.805 -35.310 -20.850 -MJP H15 H H 0 -41.951 -43.508 -10.837 -MJP H2 H H 0 -39.890 -42.330 -11.216 -MJP H10 H H 0 -39.082 -39.889 -12.272 -MJP H9 H H 0 -39.935 -37.954 -13.225 -MJP H13 H H 0 -43.721 -39.353 -12.882 -MJP H1 H H 0 -41.990 -38.452 -16.036 -MJP H3 H H 0 -41.690 -34.907 -14.130 -MJP H4 H H 0 -40.874 -33.930 -16.075 -MJP H H H 0 -41.172 -37.474 -17.980 -MJP HA H H 0 -39.720 -34.502 -18.288 -MJP H71C H H 0 -39.778 -33.557 -20.487 -MJP H72C H H 0 -40.510 -34.477 -21.591 -MJP H11N H H 0 -38.291 -34.987 -21.529 -MJP H12N H H 0 -39.026 -36.175 -21.031 -MJP H5 H H 0 -38.326 -35.278 -20.075 +MJP N3 N3 N NSP 0 -7.399 2.450 -0.125 +MJP C16 C16 C CSP 0 -6.891 1.493 0.238 +MJP C14 C14 C CR5 0 -6.261 0.303 0.692 +MJP C15 C15 C CR15 0 -6.865 -0.734 1.384 +MJP N2 N2 N NH1 0 -5.926 -1.694 1.638 +MJP C11 C11 C CR56 0 -4.713 -1.303 1.123 +MJP C10 C10 C CR16 0 -3.482 -1.947 1.139 +MJP C9 C9 C CR16 0 -2.420 -1.312 0.545 +MJP C12 C12 C CR56 0 -4.888 -0.045 0.517 +MJP C13 C13 C CR16 0 -3.794 0.581 -0.089 +MJP C8 C8 C CR6 0 -2.571 -0.060 -0.083 +MJP O1 O1 O O 0 -1.515 0.636 -0.698 +MJP C2 C2 C CR6 0 -0.118 0.570 -0.562 +MJP C1 C1 C CR16 0 0.610 1.041 -1.634 +MJP C3 C3 C CR16 0 0.528 0.202 0.601 +MJP C4 C4 C CR16 0 1.908 0.207 0.652 +MJP C5 C5 C CR6 0 2.666 0.626 -0.435 +MJP C C C CR16 0 1.993 1.038 -1.581 +MJP N N N NH1 0 4.080 0.596 -0.265 +MJP C6 C6 C C 0 5.094 0.879 -1.135 +MJP O O O O 0 4.989 1.272 -2.301 +MJP C7 C7 C CH2 0 6.490 0.658 -0.589 +MJP N1 N1 N NT3 1 6.760 -0.781 -0.408 +MJP H15 H15 H H 0 -7.767 -0.776 1.638 +MJP H2 H2 H H 0 -6.076 -2.443 2.065 +MJP H10 H10 H H 0 -3.376 -2.789 1.548 +MJP H9 H9 H H 0 -1.583 -1.738 0.539 +MJP H13 H13 H H 0 -3.894 1.423 -0.499 +MJP H1 H1 H H 0 0.171 1.309 -2.423 +MJP H3 H3 H H 0 0.035 -0.093 1.345 +MJP H4 H4 H H 0 2.339 -0.078 1.440 +MJP H H H H 0 2.479 1.329 -2.330 +MJP HA HA H H 0 4.347 0.361 0.544 +MJP H71C H71C H H 0 6.577 1.132 0.300 +MJP H72C H72C H H 0 7.165 1.049 -1.233 +MJP H11N H11N H H 0 7.603 -0.896 -0.100 +MJP H12N H12N H H 0 6.675 -1.216 -1.198 +MJP H5 H5 H H 0 6.181 -1.137 0.189 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MJP N3 N(CC[5a]) +MJP C16 C(C[5a]C[5a,6a]C[5a])(N) +MJP C14 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN){2|C<3>,2|H<1>} +MJP C15 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>} +MJP N2 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<2>,1|H<1>,2|C<3>} +MJP C11 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<2>,1|C<3>,3|H<1>} +MJP C10 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +MJP C9 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +MJP C12 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|O<2>,3|H<1>} +MJP C13 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]O)(H){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +MJP C8 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(OC[6a]){1|H<1>,2|C<3>} +MJP O1 O(C[6a]C[6a]2)2 +MJP C2 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,2|H<1>} +MJP C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +MJP C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +MJP C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +MJP C5 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +MJP C C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +MJP N N(C[6a]C[6a]2)(CCO)(H) +MJP C6 C(NC[6a]H)(CHHN)(O) +MJP O O(CCN) +MJP C7 C(NH3)(CNO)(H)2 +MJP N1 N(CCHH)(H)3 +MJP H15 H(C[5a]C[5a]N[5a]) +MJP H2 H(N[5a]C[5a,6a]C[5a]) +MJP H10 H(C[6a]C[5a,6a]C[6a]) +MJP H9 H(C[6a]C[6a]2) +MJP H13 H(C[6a]C[5a,6a]C[6a]) +MJP H1 H(C[6a]C[6a]2) +MJP H3 H(C[6a]C[6a]2) +MJP H4 H(C[6a]C[6a]2) +MJP H H(C[6a]C[6a]2) +MJP HA H(NC[6a]C) +MJP H71C H(CCHN) +MJP H72C H(CCHN) +MJP H11N H(NCHH) +MJP H12N H(NCHH) +MJP H5 H(NCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MJP N3 C16 TRIPLE n 1.149 0.0200 1.149 0.0200 -MJP C16 C14 SINGLE n 1.423 0.0100 1.423 0.0100 -MJP C14 C15 DOUBLE y 1.379 0.0200 1.379 0.0200 -MJP C14 C12 SINGLE y 1.438 0.0100 1.438 0.0100 -MJP C15 N2 SINGLE y 1.364 0.0124 1.364 0.0124 -MJP N2 C11 SINGLE y 1.373 0.0100 1.373 0.0100 -MJP C11 C10 SINGLE y 1.392 0.0100 1.392 0.0100 -MJP C11 C12 DOUBLE y 1.403 0.0100 1.403 0.0100 -MJP C10 C9 DOUBLE y 1.373 0.0100 1.373 0.0100 -MJP C9 C8 SINGLE y 1.387 0.0131 1.387 0.0131 -MJP C12 C13 SINGLE y 1.398 0.0100 1.398 0.0100 -MJP C13 C8 DOUBLE y 1.379 0.0100 1.379 0.0100 -MJP C8 O1 SINGLE n 1.388 0.0129 1.388 0.0129 -MJP O1 C2 SINGLE n 1.390 0.0100 1.390 0.0100 -MJP C2 C1 DOUBLE y 1.377 0.0120 1.377 0.0120 -MJP C2 C3 SINGLE y 1.377 0.0120 1.377 0.0120 -MJP C1 C SINGLE y 1.383 0.0100 1.383 0.0100 -MJP C3 C4 DOUBLE y 1.383 0.0100 1.383 0.0100 -MJP C4 C5 SINGLE y 1.388 0.0100 1.388 0.0100 -MJP C5 C DOUBLE y 1.388 0.0100 1.388 0.0100 -MJP C5 N SINGLE n 1.414 0.0100 1.414 0.0100 -MJP N C6 SINGLE n 1.347 0.0100 1.347 0.0100 -MJP C6 O DOUBLE n 1.228 0.0107 1.228 0.0107 -MJP C6 C7 SINGLE n 1.510 0.0103 1.510 0.0103 -MJP C7 N1 SINGLE n 1.476 0.0100 1.476 0.0100 -MJP C15 H15 SINGLE n 1.082 0.0130 0.941 0.0142 -MJP N2 H2 SINGLE n 1.016 0.0100 0.878 0.0200 -MJP C10 H10 SINGLE n 1.082 0.0130 0.942 0.0200 -MJP C9 H9 SINGLE n 1.082 0.0130 0.943 0.0200 -MJP C13 H13 SINGLE n 1.082 0.0130 0.944 0.0200 -MJP C1 H1 SINGLE n 1.082 0.0130 0.942 0.0151 -MJP C3 H3 SINGLE n 1.082 0.0130 0.942 0.0151 -MJP C4 H4 SINGLE n 1.082 0.0130 0.942 0.0170 -MJP C H SINGLE n 1.082 0.0130 0.942 0.0170 -MJP N HA SINGLE n 1.016 0.0100 0.874 0.0200 -MJP C7 H71C SINGLE n 1.089 0.0100 0.994 0.0200 -MJP C7 H72C SINGLE n 1.089 0.0100 0.994 0.0200 -MJP N1 H11N SINGLE n 1.036 0.0160 0.911 0.0200 -MJP N1 H12N SINGLE n 1.036 0.0160 0.911 0.0200 -MJP N1 H5 SINGLE n 1.036 0.0160 0.911 0.0200 +MJP N3 C16 TRIPLE n 1.143 0.0100 1.143 0.0100 +MJP C16 C14 SINGLE n 1.421 0.0100 1.421 0.0100 +MJP C14 C15 DOUBLE y 1.385 0.0142 1.385 0.0142 +MJP C14 C12 SINGLE y 1.433 0.0200 1.433 0.0200 +MJP C15 N2 SINGLE y 1.365 0.0124 1.365 0.0124 +MJP N2 C11 SINGLE y 1.373 0.0100 1.373 0.0100 +MJP C11 C10 SINGLE y 1.392 0.0100 1.392 0.0100 +MJP C11 C12 DOUBLE y 1.410 0.0100 1.410 0.0100 +MJP C10 C9 DOUBLE y 1.373 0.0100 1.373 0.0100 +MJP C9 C8 SINGLE y 1.404 0.0107 1.404 0.0107 +MJP C12 C13 SINGLE y 1.398 0.0100 1.398 0.0100 +MJP C13 C8 DOUBLE y 1.379 0.0100 1.379 0.0100 +MJP C8 O1 SINGLE n 1.390 0.0161 1.390 0.0161 +MJP O1 C2 SINGLE n 1.393 0.0141 1.393 0.0141 +MJP C2 C1 DOUBLE y 1.379 0.0100 1.379 0.0100 +MJP C2 C3 SINGLE y 1.379 0.0100 1.379 0.0100 +MJP C1 C SINGLE y 1.383 0.0100 1.383 0.0100 +MJP C3 C4 DOUBLE y 1.383 0.0100 1.383 0.0100 +MJP C4 C5 SINGLE y 1.387 0.0100 1.387 0.0100 +MJP C5 C DOUBLE y 1.387 0.0100 1.387 0.0100 +MJP C5 N SINGLE n 1.414 0.0100 1.414 0.0100 +MJP N C6 SINGLE n 1.352 0.0131 1.352 0.0131 +MJP C6 O DOUBLE n 1.234 0.0150 1.234 0.0150 +MJP C6 C7 SINGLE n 1.511 0.0104 1.511 0.0104 +MJP C7 N1 SINGLE n 1.475 0.0100 1.475 0.0100 +MJP C15 H15 SINGLE n 1.085 0.0150 0.938 0.0112 +MJP N2 H2 SINGLE n 1.013 0.0120 0.875 0.0200 +MJP C10 H10 SINGLE n 1.085 0.0150 0.942 0.0198 +MJP C9 H9 SINGLE n 1.085 0.0150 0.941 0.0192 +MJP C13 H13 SINGLE n 1.085 0.0150 0.942 0.0200 +MJP C1 H1 SINGLE n 1.085 0.0150 0.942 0.0153 +MJP C3 H3 SINGLE n 1.085 0.0150 0.942 0.0153 +MJP C4 H4 SINGLE n 1.085 0.0150 0.942 0.0165 +MJP C H SINGLE n 1.085 0.0150 0.942 0.0165 +MJP N HA SINGLE n 1.013 0.0120 0.879 0.0200 +MJP C7 H71C SINGLE n 1.092 0.0100 1.011 0.0200 +MJP C7 H72C SINGLE n 1.092 0.0100 1.011 0.0200 +MJP N1 H11N SINGLE n 1.018 0.0520 0.905 0.0200 +MJP N1 H12N SINGLE n 1.018 0.0520 0.905 0.0200 +MJP N1 H5 SINGLE n 1.018 0.0520 0.905 0.0200 loop_ _chem_comp_angle.comp_id @@ -116,71 +160,71 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MJP N3 C16 C14 178.257 1.50 -MJP C16 C14 C15 125.292 2.24 -MJP C16 C14 C12 126.685 1.50 -MJP C15 C14 C12 108.023 1.50 -MJP C14 C15 N2 107.858 1.50 -MJP C14 C15 H15 127.357 1.50 -MJP N2 C15 H15 124.785 1.50 -MJP C15 N2 C11 109.230 1.50 -MJP C15 N2 H2 125.237 1.77 -MJP C11 N2 H2 125.539 1.60 -MJP N2 C11 C10 130.093 1.50 -MJP N2 C11 C12 107.651 1.50 -MJP C10 C11 C12 122.257 1.50 -MJP C11 C10 C9 117.798 1.50 -MJP C11 C10 H10 121.102 1.50 -MJP C9 C10 H10 121.100 1.50 -MJP C10 C9 C8 120.881 1.50 -MJP C10 C9 H9 119.283 1.50 -MJP C8 C9 H9 119.836 1.50 -MJP C14 C12 C11 107.231 1.50 -MJP C14 C12 C13 133.415 1.50 -MJP C11 C12 C13 119.355 1.50 -MJP C12 C13 C8 118.662 1.50 -MJP C12 C13 H13 120.547 1.50 -MJP C8 C13 H13 120.791 1.50 -MJP C9 C8 C13 121.048 1.50 -MJP C9 C8 O1 118.897 3.00 -MJP C13 C8 O1 120.056 1.68 -MJP C8 O1 C2 118.469 2.57 -MJP O1 C2 C1 119.534 3.00 -MJP O1 C2 C3 119.534 3.00 -MJP C1 C2 C3 120.932 1.50 -MJP C2 C1 C 119.499 1.50 -MJP C2 C1 H1 120.426 1.50 -MJP C C1 H1 120.075 1.50 -MJP C2 C3 C4 119.499 1.50 -MJP C2 C3 H3 120.426 1.50 -MJP C4 C3 H3 120.075 1.50 -MJP C3 C4 C5 120.421 1.50 -MJP C3 C4 H4 119.799 1.50 -MJP C5 C4 H4 119.780 1.50 -MJP C4 C5 C 119.227 1.50 -MJP C4 C5 N 120.386 3.00 -MJP C C5 N 120.386 3.00 -MJP C1 C C5 120.421 1.50 -MJP C1 C H 119.799 1.50 -MJP C5 C H 119.780 1.50 -MJP C5 N C6 127.836 1.50 -MJP C5 N HA 115.885 1.69 -MJP C6 N HA 116.280 1.51 -MJP N C6 O 124.548 1.50 -MJP N C6 C7 114.403 1.50 -MJP O C6 C7 121.049 1.50 -MJP C6 C7 N1 109.935 2.65 -MJP C6 C7 H71C 109.604 1.50 -MJP C6 C7 H72C 109.604 1.50 -MJP N1 C7 H71C 109.735 1.50 -MJP N1 C7 H72C 109.735 1.50 -MJP H71C C7 H72C 108.732 2.06 -MJP C7 N1 H11N 109.626 2.48 -MJP C7 N1 H12N 109.626 2.48 -MJP C7 N1 H5 109.626 2.48 -MJP H11N N1 H12N 109.021 2.83 -MJP H11N N1 H5 109.021 2.83 -MJP H12N N1 H5 109.021 2.83 +MJP N3 C16 C14 180.000 3.00 +MJP C16 C14 C15 126.156 3.00 +MJP C16 C14 C12 126.008 2.00 +MJP C15 C14 C12 107.836 1.50 +MJP C14 C15 N2 108.072 3.00 +MJP C14 C15 H15 126.406 3.00 +MJP N2 C15 H15 125.522 1.81 +MJP C15 N2 C11 109.249 1.50 +MJP C15 N2 H2 125.270 3.00 +MJP C11 N2 H2 125.480 3.00 +MJP N2 C11 C10 130.126 1.50 +MJP N2 C11 C12 107.630 1.50 +MJP C10 C11 C12 122.244 1.50 +MJP C11 C10 C9 117.812 1.50 +MJP C11 C10 H10 121.165 1.50 +MJP C9 C10 H10 121.028 1.50 +MJP C10 C9 C8 120.829 1.50 +MJP C10 C9 H9 119.338 1.50 +MJP C8 C9 H9 119.833 1.50 +MJP C14 C12 C11 107.212 1.50 +MJP C14 C12 C13 133.301 3.00 +MJP C11 C12 C13 119.487 1.50 +MJP C12 C13 C8 118.603 1.50 +MJP C12 C13 H13 120.530 1.50 +MJP C8 C13 H13 120.867 1.50 +MJP C9 C8 C13 121.020 1.50 +MJP C9 C8 O1 118.534 3.00 +MJP C13 C8 O1 120.446 3.00 +MJP C8 O1 C2 118.073 3.00 +MJP O1 C2 C1 119.491 3.00 +MJP O1 C2 C3 119.491 3.00 +MJP C1 C2 C3 121.017 1.50 +MJP C2 C1 C 119.430 1.50 +MJP C2 C1 H1 120.417 1.50 +MJP C C1 H1 120.153 1.50 +MJP C2 C3 C4 119.430 1.50 +MJP C2 C3 H3 120.417 1.50 +MJP C4 C3 H3 120.153 1.50 +MJP C3 C4 C5 120.449 1.50 +MJP C3 C4 H4 119.790 1.50 +MJP C5 C4 H4 119.762 1.50 +MJP C4 C5 C 119.225 1.50 +MJP C4 C5 N 120.387 3.00 +MJP C C5 N 120.387 3.00 +MJP C1 C C5 120.449 1.50 +MJP C1 C H 119.790 1.50 +MJP C5 C H 119.762 1.50 +MJP C5 N C6 128.034 1.50 +MJP C5 N HA 115.851 3.00 +MJP C6 N HA 116.115 3.00 +MJP N C6 O 125.739 1.50 +MJP N C6 C7 114.071 1.50 +MJP O C6 C7 120.190 3.00 +MJP C6 C7 N1 109.752 3.00 +MJP C6 C7 H71C 109.113 1.50 +MJP C6 C7 H72C 109.113 1.50 +MJP N1 C7 H71C 109.479 1.50 +MJP N1 C7 H72C 109.479 1.50 +MJP H71C C7 H72C 108.917 2.82 +MJP C7 N1 H11N 109.884 3.00 +MJP C7 N1 H12N 109.884 3.00 +MJP C7 N1 H5 109.884 3.00 +MJP H11N N1 H12N 109.089 3.00 +MJP H11N N1 H5 109.089 3.00 +MJP H12N N1 H5 109.089 3.00 loop_ _chem_comp_tor.comp_id @@ -192,29 +236,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MJP sp2_sp2_1 C9 C8 O1 C2 180.000 5.0 2 -MJP sp2_sp2_3 C1 C2 O1 C8 180.000 5.0 2 -MJP const_38 C C1 C2 O1 180.000 10.0 2 -MJP const_63 O1 C2 C3 C4 180.000 10.0 2 -MJP const_41 C5 C C1 C2 0.000 10.0 2 -MJP const_53 C2 C3 C4 C5 0.000 10.0 2 -MJP const_50 C3 C4 C5 N 180.000 10.0 2 -MJP const_46 C1 C C5 N 180.000 10.0 2 -MJP sp2_sp2_5 C4 C5 N C6 180.000 5.0 2 -MJP sp2_sp2_11 O C6 N C5 0.000 5.0 2 -MJP sp2_sp3_2 N C6 C7 N1 120.000 10.0 6 -MJP other_tor_1 N3 C16 C14 C15 90.000 10.0 1 -MJP sp3_sp3_1 C6 C7 N1 H11N 180.000 10.0 3 -MJP const_23 C16 C14 C15 N2 180.000 10.0 2 -MJP const_58 C11 C12 C14 C16 180.000 10.0 2 -MJP const_25 C14 C15 N2 C11 0.000 10.0 2 -MJP const_31 C10 C11 N2 C15 180.000 10.0 2 -MJP const_sp2_sp2_2 C9 C10 C11 N2 180.000 5.0 2 -MJP const_33 N2 C11 C12 C14 0.000 10.0 2 -MJP const_sp2_sp2_5 C11 C10 C9 C8 0.000 5.0 2 -MJP const_11 O1 C8 C9 C10 180.000 10.0 2 -MJP const_19 C14 C12 C13 C8 180.000 10.0 2 -MJP const_14 C12 C13 C8 O1 180.000 10.0 2 +MJP sp2_sp2_1 C9 C8 O1 C2 180.000 5.0 2 +MJP sp2_sp2_2 C1 C2 O1 C8 180.000 5.0 2 +MJP const_0 C C1 C2 O1 180.000 0.0 1 +MJP const_1 O1 C2 C3 C4 180.000 0.0 1 +MJP const_2 C5 C C1 C2 0.000 0.0 1 +MJP const_3 C2 C3 C4 C5 0.000 0.0 1 +MJP const_4 C3 C4 C5 N 180.000 0.0 1 +MJP const_5 C1 C C5 N 180.000 0.0 1 +MJP sp2_sp2_3 C4 C5 N C6 180.000 5.0 2 +MJP sp2_sp2_4 O C6 N C5 0.000 5.0 2 +MJP sp2_sp3_1 N C6 C7 N1 120.000 20.0 6 +MJP sp3_sp3_1 C6 C7 N1 H11N 180.000 10.0 3 +MJP const_6 C16 C14 C15 N2 180.000 0.0 1 +MJP const_7 C11 C12 C14 C16 180.000 0.0 1 +MJP const_8 C14 C15 N2 C11 0.000 0.0 1 +MJP const_9 C10 C11 N2 C15 180.000 0.0 1 +MJP const_10 C9 C10 C11 N2 180.000 0.0 1 +MJP const_11 N2 C11 C12 C14 0.000 0.0 1 +MJP const_12 C11 C10 C9 C8 0.000 0.0 1 +MJP const_13 O1 C8 C9 C10 180.000 0.0 1 +MJP const_14 C14 C12 C13 C8 180.000 0.0 1 +MJP const_15 C12 C13 C8 O1 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -226,37 +269,66 @@ MJP plan-1 C11 0.020 MJP plan-1 C12 0.020 MJP plan-1 C13 0.020 MJP plan-1 C14 0.020 -MJP plan-1 C15 0.020 -MJP plan-1 C16 0.020 -MJP plan-1 C8 0.020 -MJP plan-1 C9 0.020 +MJP plan-1 C8 0.020 +MJP plan-1 C9 0.020 MJP plan-1 H10 0.020 MJP plan-1 H13 0.020 -MJP plan-1 H15 0.020 -MJP plan-1 H2 0.020 -MJP plan-1 H9 0.020 -MJP plan-1 N2 0.020 -MJP plan-1 O1 0.020 -MJP plan-2 C 0.020 -MJP plan-2 C1 0.020 -MJP plan-2 C2 0.020 -MJP plan-2 C3 0.020 -MJP plan-2 C4 0.020 -MJP plan-2 C5 0.020 -MJP plan-2 H 0.020 -MJP plan-2 H1 0.020 -MJP plan-2 H3 0.020 -MJP plan-2 H4 0.020 -MJP plan-2 N 0.020 -MJP plan-2 O1 0.020 -MJP plan-3 C5 0.020 -MJP plan-3 C6 0.020 -MJP plan-3 HA 0.020 -MJP plan-3 N 0.020 -MJP plan-4 C6 0.020 -MJP plan-4 C7 0.020 -MJP plan-4 N 0.020 -MJP plan-4 O 0.020 +MJP plan-1 H9 0.020 +MJP plan-1 N2 0.020 +MJP plan-1 O1 0.020 +MJP plan-2 C 0.020 +MJP plan-2 C1 0.020 +MJP plan-2 C2 0.020 +MJP plan-2 C3 0.020 +MJP plan-2 C4 0.020 +MJP plan-2 C5 0.020 +MJP plan-2 H 0.020 +MJP plan-2 H1 0.020 +MJP plan-2 H3 0.020 +MJP plan-2 H4 0.020 +MJP plan-2 N 0.020 +MJP plan-2 O1 0.020 +MJP plan-3 C10 0.020 +MJP plan-3 C11 0.020 +MJP plan-3 C12 0.020 +MJP plan-3 C13 0.020 +MJP plan-3 C14 0.020 +MJP plan-3 C15 0.020 +MJP plan-3 C16 0.020 +MJP plan-3 H15 0.020 +MJP plan-3 H2 0.020 +MJP plan-3 N2 0.020 +MJP plan-4 C5 0.020 +MJP plan-4 C6 0.020 +MJP plan-4 HA 0.020 +MJP plan-4 N 0.020 +MJP plan-5 C6 0.020 +MJP plan-5 C7 0.020 +MJP plan-5 N 0.020 +MJP plan-5 O 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MJP ring-1 C11 YES +MJP ring-1 C10 YES +MJP ring-1 C9 YES +MJP ring-1 C12 YES +MJP ring-1 C13 YES +MJP ring-1 C8 YES +MJP ring-2 C2 YES +MJP ring-2 C1 YES +MJP ring-2 C3 YES +MJP ring-2 C4 YES +MJP ring-2 C5 YES +MJP ring-2 C YES +MJP ring-3 C14 YES +MJP ring-3 C15 YES +MJP ring-3 N2 YES +MJP ring-3 C11 YES +MJP ring-3 C12 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -264,20 +336,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -MJP SMILES ACDLabs 12.01 O=C(Nc3ccc(Oc1cc2c(cc1)ncc2C#N)cc3)CN -MJP InChI InChI 1.03 InChI=1S/C17H14N4O2/c18-8-11-10-20-16-6-5-14(7-15(11)16)23-13-3-1-12(2-4-13)21-17(22)9-19/h1-7,10,20H,9,19H2,(H,21,22) -MJP InChIKey InChI 1.03 FTYQKBVNGALNLT-UHFFFAOYSA-N -MJP SMILES_CANONICAL CACTVS 3.385 NCC(=O)Nc1ccc(Oc2ccc3[nH]cc(C#N)c3c2)cc1 -MJP SMILES CACTVS 3.385 NCC(=O)Nc1ccc(Oc2ccc3[nH]cc(C#N)c3c2)cc1 -MJP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(ccc1NC(=O)CN)Oc2ccc3c(c2)c(c[nH]3)C#N -MJP SMILES "OpenEye OEToolkits" 1.7.6 c1cc(ccc1NC(=O)CN)Oc2ccc3c(c2)c(c[nH]3)C#N +MJP SMILES ACDLabs 12.01 "O=C(Nc3ccc(Oc1cc2c(cc1)ncc2C#N)cc3)CN" +MJP InChI InChI 1.03 "InChI=1S/C17H14N4O2/c18-8-11-10-20-16-6-5-14(7-15(11)16)23-13-3-1-12(2-4-13)21-17(22)9-19/h1-7,10,20H,9,19H2,(H,21,22)" +MJP InChIKey InChI 1.03 FTYQKBVNGALNLT-UHFFFAOYSA-N +MJP SMILES_CANONICAL CACTVS 3.385 "NCC(=O)Nc1ccc(Oc2ccc3[nH]cc(C#N)c3c2)cc1" +MJP SMILES CACTVS 3.385 "NCC(=O)Nc1ccc(Oc2ccc3[nH]cc(C#N)c3c2)cc1" +MJP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1NC(=O)CN)Oc2ccc3c(c2)c(c[nH]3)C#N" +MJP SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1NC(=O)CN)Oc2ccc3c(c2)c(c[nH]3)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MJP acedrg 243 "dictionary generator" -MJP acedrg_database 11 "data source" -MJP rdkit 2017.03.2 "Chemoinformatics tool" -MJP refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MJP acedrg 326 "dictionary generator" +MJP acedrg_database 12 "data source" +MJP rdkit 2023.03.3 "Chemoinformatics tool" +MJP servalcat 0.4.120 'optimization tool' diff --git a/m/MLG.cif b/m/MLG.cif index 4b8fddb14..90c4b1311 100644 --- a/m/MLG.cif +++ b/m/MLG.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,93 +7,132 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MLG MLG N-[3-(2,4-DICHLOROPHENOXY)PROPYL]-N-METHYL-N-PROP-2-YNYLAMINE NON-POLYMER 32 17 . -# +MLG MLG "N-[3-(2,4-DICHLOROPHENOXY)PROPYL]-N-METHYL-N-PROP-2-YNYLAMINE" NON-POLYMER 32 17 . + data_comp_MLG -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MLG C06 C CR16 0 56.777 12.334 147.132 -MLG C05 C CR16 0 58.147 12.213 146.938 -MLG C04 C CR6 0 58.806 13.121 146.142 -MLG CL08 CL CL 0 60.520 12.968 145.901 -MLG C03 C CR16 0 58.127 14.159 145.527 -MLG C02 C CR6 0 56.763 14.275 145.723 -MLG CL07 CL CL 0 55.916 15.574 144.953 -MLG C01 C CR6 0 56.062 13.371 146.526 -MLG O09 O O2 0 54.713 13.597 146.637 -MLG C11 C CH2 0 52.484 13.268 147.414 -MLG C10 C CH2 0 53.899 12.762 147.472 -MLG C12 C CH2 0 51.530 12.407 148.237 -MLG N13 N NT 0 50.124 12.857 148.192 -MLG C17 C CH3 0 49.194 11.733 148.321 -MLG C14 C CH2 0 49.822 13.969 149.111 -MLG C15 C CSP 0 48.724 14.829 148.660 -MLG C16 C CSP 0 47.822 15.500 148.307 -MLG H06 H H 0 56.336 11.713 147.674 -MLG H05 H H 0 58.621 11.514 147.349 -MLG H03 H H 0 58.581 14.775 144.986 -MLG H111 H H 0 52.185 13.279 146.480 -MLG H112 H H 0 52.459 14.190 147.747 -MLG H101 H H 0 54.228 12.789 148.394 -MLG H102 H H 0 53.938 11.836 147.156 -MLG H121 H H 0 51.835 12.407 149.169 -MLG H122 H H 0 51.588 11.485 147.909 -MLG H171 H H 0 48.276 12.064 148.363 -MLG H172 H H 0 49.396 11.235 149.138 -MLG H173 H H 0 49.288 11.141 147.549 -MLG H141 H H 0 50.628 14.519 149.220 -MLG H142 H H 0 49.595 13.598 149.991 -MLG H16 H H 0 47.090 16.036 148.025 +MLG C06 C06 C CR16 0 56.927 12.325 147.103 +MLG C05 C05 C CR16 0 58.289 12.273 146.856 +MLG C04 C04 C CR6 0 58.869 13.210 146.041 +MLG CL08 CL08 CL CL 0 60.579 13.142 145.735 +MLG C03 C03 C CR16 0 58.121 14.212 145.456 +MLG C02 C02 C CR6 0 56.766 14.259 145.704 +MLG CL07 CL07 CL CL 0 55.813 15.510 144.977 +MLG C01 C01 C CR6 0 56.141 13.319 146.528 +MLG O09 O09 O O 0 54.785 13.491 146.687 +MLG C11 C11 C CH2 0 52.474 13.213 147.373 +MLG C10 C10 C CH2 0 53.892 12.695 147.497 +MLG C12 C12 C CH2 0 51.489 12.448 148.252 +MLG N13 N13 N N30 0 50.070 12.918 148.142 +MLG C17 C17 C CH3 0 49.108 11.806 147.911 +MLG C14 C14 C CH2 0 49.672 13.903 149.178 +MLG C15 C15 C CSP 0 48.583 14.810 148.790 +MLG C16 C16 C CSP 0 47.714 15.539 148.477 +MLG H06 H06 H H 0 56.541 11.684 147.657 +MLG H05 H05 H H 0 58.812 11.598 147.247 +MLG H03 H03 H H 0 58.523 14.851 144.899 +MLG H111 H111 H H 0 52.187 13.143 146.436 +MLG H112 H112 H H 0 52.454 14.163 147.621 +MLG H101 H101 H H 0 54.181 12.734 148.437 +MLG H102 H102 H H 0 53.931 11.757 147.203 +MLG H121 H121 H H 0 51.785 12.509 149.188 +MLG H122 H122 H H 0 51.545 11.501 147.991 +MLG H171 H171 H H 0 48.209 12.164 147.792 +MLG H172 H172 H H 0 49.113 11.201 148.677 +MLG H173 H173 H H 0 49.361 11.311 147.107 +MLG H141 H141 H H 0 50.454 14.447 149.411 +MLG H142 H142 H H 0 49.407 13.416 149.987 +MLG H16 H16 H H 0 47.011 16.131 148.224 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MLG C06 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){2|Cl<1>,1|C<3>} +MLG C05 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +MLG C04 C[6a](C[6a]C[6a]H)2(Cl){1|Cl<1>,1|C<3>,1|H<1>} +MLG CL08 Cl(C[6a]C[6a]2) +MLG C03 C[6a](C[6a]C[6a]Cl)2(H){1|C<3>,1|H<1>,1|O<2>} +MLG C02 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(Cl){1|Cl<1>,1|C<3>,1|H<1>} +MLG CL07 Cl(C[6a]C[6a]2) +MLG C01 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +MLG O09 O(C[6a]C[6a]2)(CCHH) +MLG C11 C(CHHN)(CHHO)(H)2 +MLG C10 C(OC[6a])(CCHH)(H)2 +MLG C12 C(CCHH)(NCC)(H)2 +MLG N13 N(CCHH)2(CH3) +MLG C17 C(NCC)(H)3 +MLG C14 C(NCC)(CC)(H)2 +MLG C15 C(CHHN)(CH) +MLG C16 C(CC)(H) +MLG H06 H(C[6a]C[6a]2) +MLG H05 H(C[6a]C[6a]2) +MLG H03 H(C[6a]C[6a]2) +MLG H111 H(CCCH) +MLG H112 H(CCCH) +MLG H101 H(CCHO) +MLG H102 H(CCHO) +MLG H121 H(CCHN) +MLG H122 H(CCHN) +MLG H171 H(CHHN) +MLG H172 H(CHHN) +MLG H173 H(CHHN) +MLG H141 H(CCHN) +MLG H142 H(CCHN) +MLG H16 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MLG C06 C05 DOUBLE y 1.385 0.0100 1.385 0.0100 -MLG C06 C01 SINGLE y 1.389 0.0100 1.389 0.0100 -MLG C05 C04 SINGLE y 1.373 0.0100 1.373 0.0100 -MLG C04 CL08 SINGLE n 1.738 0.0100 1.738 0.0100 -MLG C04 C03 DOUBLE y 1.383 0.0100 1.383 0.0100 -MLG C03 C02 SINGLE y 1.379 0.0100 1.379 0.0100 -MLG C02 CL07 SINGLE n 1.731 0.0100 1.731 0.0100 -MLG C02 C01 DOUBLE y 1.392 0.0100 1.392 0.0100 -MLG C01 O09 SINGLE n 1.367 0.0103 1.367 0.0103 -MLG O09 C10 SINGLE n 1.432 0.0101 1.432 0.0101 -MLG C11 C10 SINGLE n 1.504 0.0100 1.504 0.0100 -MLG C11 C12 SINGLE n 1.526 0.0100 1.526 0.0100 -MLG C12 N13 SINGLE n 1.470 0.0138 1.470 0.0138 -MLG N13 C17 SINGLE n 1.461 0.0113 1.461 0.0113 -MLG N13 C14 SINGLE n 1.467 0.0139 1.467 0.0139 -MLG C14 C15 SINGLE n 1.466 0.0100 1.466 0.0100 -MLG C15 C16 TRIPLE n 1.178 0.0107 1.178 0.0107 -MLG C06 H06 SINGLE n 1.082 0.0130 0.935 0.0105 -MLG C05 H05 SINGLE n 1.082 0.0130 0.939 0.0186 -MLG C03 H03 SINGLE n 1.082 0.0130 0.937 0.0113 -MLG C11 H111 SINGLE n 1.089 0.0100 0.981 0.0122 -MLG C11 H112 SINGLE n 1.089 0.0100 0.981 0.0122 -MLG C10 H101 SINGLE n 1.089 0.0100 0.979 0.0131 -MLG C10 H102 SINGLE n 1.089 0.0100 0.979 0.0131 -MLG C12 H121 SINGLE n 1.089 0.0100 0.980 0.0143 -MLG C12 H122 SINGLE n 1.089 0.0100 0.980 0.0143 -MLG C17 H171 SINGLE n 1.089 0.0100 0.977 0.0113 -MLG C17 H172 SINGLE n 1.089 0.0100 0.977 0.0113 -MLG C17 H173 SINGLE n 1.089 0.0100 0.977 0.0113 -MLG C14 H141 SINGLE n 1.089 0.0100 0.981 0.0131 -MLG C14 H142 SINGLE n 1.089 0.0100 0.981 0.0131 -MLG C16 H16 SINGLE n 1.048 0.0100 0.950 0.0200 +MLG C06 C05 DOUBLE y 1.384 0.0100 1.384 0.0100 +MLG C06 C01 SINGLE y 1.386 0.0100 1.386 0.0100 +MLG C05 C04 SINGLE y 1.372 0.0100 1.372 0.0100 +MLG C04 CL08 SINGLE n 1.738 0.0100 1.738 0.0100 +MLG C04 C03 DOUBLE y 1.383 0.0111 1.383 0.0111 +MLG C03 C02 SINGLE y 1.379 0.0100 1.379 0.0100 +MLG C02 CL07 SINGLE n 1.732 0.0100 1.732 0.0100 +MLG C02 C01 DOUBLE y 1.396 0.0100 1.396 0.0100 +MLG C01 O09 SINGLE n 1.369 0.0111 1.369 0.0111 +MLG O09 C10 SINGLE n 1.439 0.0123 1.439 0.0123 +MLG C11 C10 SINGLE n 1.504 0.0189 1.504 0.0189 +MLG C11 C12 SINGLE n 1.521 0.0100 1.521 0.0100 +MLG C12 N13 SINGLE n 1.471 0.0150 1.471 0.0150 +MLG N13 C17 SINGLE n 1.461 0.0166 1.461 0.0166 +MLG N13 C14 SINGLE n 1.469 0.0112 1.469 0.0112 +MLG C14 C15 SINGLE n 1.468 0.0109 1.468 0.0109 +MLG C15 C16 TRIPLE n 1.177 0.0139 1.177 0.0139 +MLG C06 H06 SINGLE n 1.085 0.0150 0.932 0.0184 +MLG C05 H05 SINGLE n 1.085 0.0150 0.939 0.0157 +MLG C03 H03 SINGLE n 1.085 0.0150 0.938 0.0158 +MLG C11 H111 SINGLE n 1.092 0.0100 0.982 0.0161 +MLG C11 H112 SINGLE n 1.092 0.0100 0.982 0.0161 +MLG C10 H101 SINGLE n 1.092 0.0100 0.983 0.0200 +MLG C10 H102 SINGLE n 1.092 0.0100 0.983 0.0200 +MLG C12 H121 SINGLE n 1.092 0.0100 0.980 0.0176 +MLG C12 H122 SINGLE n 1.092 0.0100 0.980 0.0176 +MLG C17 H171 SINGLE n 1.092 0.0100 0.974 0.0200 +MLG C17 H172 SINGLE n 1.092 0.0100 0.974 0.0200 +MLG C17 H173 SINGLE n 1.092 0.0100 0.974 0.0200 +MLG C14 H141 SINGLE n 1.092 0.0100 0.980 0.0127 +MLG C14 H142 SINGLE n 1.092 0.0100 0.980 0.0127 +MLG C16 H16 SINGLE n 1.044 0.0220 0.953 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -102,60 +140,61 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MLG C05 C06 C01 120.061 1.50 -MLG C05 C06 H06 119.955 1.50 -MLG C01 C06 H06 119.983 1.50 -MLG C06 C05 C04 119.543 1.50 -MLG C06 C05 H05 120.151 1.50 -MLG C04 C05 H05 120.306 1.50 -MLG C05 C04 CL08 119.461 1.50 -MLG C05 C04 C03 121.523 1.50 -MLG CL08 C04 C03 119.016 1.50 -MLG C04 C03 C02 119.042 1.50 -MLG C04 C03 H03 120.681 1.50 -MLG C02 C03 H03 120.278 1.50 -MLG C03 C02 CL07 119.331 1.50 -MLG C03 C02 C01 121.407 1.50 -MLG CL07 C02 C01 119.261 1.50 -MLG C06 C01 C02 118.424 1.50 -MLG C06 C01 O09 125.185 1.50 -MLG C02 C01 O09 116.391 1.50 -MLG C01 O09 C10 117.464 1.77 -MLG C10 C11 C12 112.303 1.50 -MLG C10 C11 H111 109.121 1.50 -MLG C10 C11 H112 109.121 1.50 -MLG C12 C11 H111 109.207 1.50 -MLG C12 C11 H112 109.207 1.50 -MLG H111 C11 H112 107.717 1.50 -MLG O09 C10 C11 108.230 2.17 -MLG O09 C10 H101 109.943 1.50 -MLG O09 C10 H102 109.943 1.50 -MLG C11 C10 H101 110.092 1.50 -MLG C11 C10 H102 110.092 1.50 -MLG H101 C10 H102 108.474 1.50 -MLG C11 C12 N13 113.952 1.84 -MLG C11 C12 H121 108.639 1.50 -MLG C11 C12 H122 108.639 1.50 -MLG N13 C12 H121 109.022 1.50 -MLG N13 C12 H122 109.022 1.50 -MLG H121 C12 H122 107.673 1.50 -MLG C12 N13 C17 111.105 1.50 -MLG C12 N13 C14 112.615 2.70 -MLG C17 N13 C14 112.615 2.70 -MLG N13 C17 H171 109.480 1.50 -MLG N13 C17 H172 109.480 1.50 -MLG N13 C17 H173 109.480 1.50 -MLG H171 C17 H172 109.408 1.50 -MLG H171 C17 H173 109.408 1.50 -MLG H172 C17 H173 109.408 1.50 -MLG N13 C14 C15 113.873 1.50 -MLG N13 C14 H141 108.777 1.50 -MLG N13 C14 H142 108.777 1.50 -MLG C15 C14 H141 109.136 1.50 -MLG C15 C14 H142 109.136 1.50 -MLG H141 C14 H142 107.969 1.50 -MLG C14 C15 C16 178.777 1.50 -MLG C15 C16 H16 179.517 1.50 +MLG C05 C06 C01 120.026 1.50 +MLG C05 C06 H06 120.003 1.50 +MLG C01 C06 H06 119.972 1.50 +MLG C06 C05 C04 119.549 1.50 +MLG C06 C05 H05 120.144 1.50 +MLG C04 C05 H05 120.307 1.50 +MLG C05 C04 CL08 119.467 1.50 +MLG C05 C04 C03 121.570 1.50 +MLG CL08 C04 C03 118.963 1.50 +MLG C04 C03 C02 119.072 1.50 +MLG C04 C03 H03 120.717 1.50 +MLG C02 C03 H03 120.211 1.50 +MLG C03 C02 CL07 119.431 1.50 +MLG C03 C02 C01 121.289 1.50 +MLG CL07 C02 C01 119.280 1.50 +MLG C06 C01 C02 118.485 1.50 +MLG C06 C01 O09 125.104 1.50 +MLG C02 C01 O09 116.419 1.50 +MLG C01 O09 C10 117.354 3.00 +MLG C10 C11 C12 111.378 1.50 +MLG C10 C11 H111 109.167 1.50 +MLG C10 C11 H112 109.167 1.50 +MLG C12 C11 H111 109.129 2.16 +MLG C12 C11 H112 109.129 2.16 +MLG H111 C11 H112 107.742 1.50 +MLG O09 C10 C11 109.837 3.00 +MLG O09 C10 H101 109.949 1.50 +MLG O09 C10 H102 109.949 1.50 +MLG C11 C10 H101 109.891 1.50 +MLG C11 C10 H102 109.891 1.50 +MLG H101 C10 H102 108.429 1.50 +MLG C11 C12 N13 113.942 3.00 +MLG C11 C12 H121 108.219 3.00 +MLG C11 C12 H122 108.219 3.00 +MLG N13 C12 H121 108.850 1.50 +MLG N13 C12 H122 108.850 1.50 +MLG H121 C12 H122 107.637 1.50 +MLG C12 N13 C17 110.769 1.95 +MLG C12 N13 C14 112.636 1.50 +MLG C17 N13 C14 112.451 3.00 +MLG N13 C17 H171 109.484 1.50 +MLG N13 C17 H172 109.484 1.50 +MLG N13 C17 H173 109.484 1.50 +MLG H171 C17 H172 109.430 1.62 +MLG H171 C17 H173 109.430 1.62 +MLG H172 C17 H173 109.430 1.62 +MLG N13 C14 C15 114.951 1.50 +MLG N13 C14 H141 108.367 1.50 +MLG N13 C14 H142 108.367 1.50 +MLG C15 C14 H141 109.146 1.50 +MLG C15 C14 H142 109.146 1.50 +MLG H141 C14 H142 107.645 1.50 +MLG C14 C15 C16 180.000 3.00 +MLG C15 C16 H16 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -166,21 +205,20 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MLG const_sp2_sp2_1 C04 C05 C06 C01 0.000 5.0 2 -MLG const_23 O09 C01 C06 C05 180.000 10.0 2 -MLG sp3_sp3_22 C11 C12 N13 C17 180.000 10.0 3 -MLG sp3_sp3_28 H171 C17 N13 C12 180.000 10.0 3 -MLG sp3_sp3_34 C15 C14 N13 C12 180.000 10.0 3 -MLG sp3_sp3_40 C16 C15 C14 N13 180.000 10.0 3 -MLG other_tor_1 C14 C15 C16 H16 180.000 10.0 1 -MLG const_sp2_sp2_7 CL08 C04 C05 C06 180.000 5.0 2 -MLG const_10 C02 C03 C04 CL08 180.000 10.0 2 -MLG const_15 CL07 C02 C03 C04 180.000 10.0 2 -MLG const_20 O09 C01 C02 CL07 0.000 10.0 2 -MLG sp2_sp2_1 C06 C01 O09 C10 180.000 5.0 2 -MLG sp3_sp3_1 C11 C10 O09 C01 180.000 10.0 3 -MLG sp3_sp3_4 O09 C10 C11 C12 180.000 10.0 3 -MLG sp3_sp3_13 C10 C11 C12 N13 180.000 10.0 3 +MLG const_0 C04 C05 C06 C01 0.000 0.0 1 +MLG const_1 O09 C01 C06 C05 180.000 0.0 1 +MLG sp3_sp3_1 C11 C12 N13 C17 -60.000 10.0 3 +MLG sp3_sp3_2 H171 C17 N13 C12 180.000 10.0 3 +MLG sp3_sp3_3 C15 C14 N13 C12 -60.000 10.0 3 +MLG const_2 CL08 C04 C05 C06 180.000 0.0 1 +MLG const_3 C02 C03 C04 CL08 180.000 0.0 1 +MLG const_4 CL07 C02 C03 C04 180.000 0.0 1 +MLG const_5 O09 C01 C02 CL07 0.000 0.0 1 +MLG sp2_sp2_1 C06 C01 O09 C10 180.000 5.0 2 +MLG sp2_sp3_1 C11 C10 O09 C01 180.000 20.0 3 +MLG sp3_sp3_4 O09 C10 C11 C12 180.000 10.0 3 +MLG sp3_sp3_5 C10 C11 C12 N13 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -189,43 +227,58 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -MLG chir_1 N13 C14 C12 C17 negative +MLG chir_1 N13 C14 C12 C17 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -MLG plan-1 C01 0.020 -MLG plan-1 C02 0.020 -MLG plan-1 C03 0.020 -MLG plan-1 C04 0.020 -MLG plan-1 C05 0.020 -MLG plan-1 C06 0.020 -MLG plan-1 CL07 0.020 -MLG plan-1 CL08 0.020 -MLG plan-1 H03 0.020 -MLG plan-1 H05 0.020 -MLG plan-1 H06 0.020 -MLG plan-1 O09 0.020 +MLG plan-1 C01 0.020 +MLG plan-1 C02 0.020 +MLG plan-1 C03 0.020 +MLG plan-1 C04 0.020 +MLG plan-1 C05 0.020 +MLG plan-1 C06 0.020 +MLG plan-1 CL07 0.020 +MLG plan-1 CL08 0.020 +MLG plan-1 H03 0.020 +MLG plan-1 H05 0.020 +MLG plan-1 H06 0.020 +MLG plan-1 O09 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MLG ring-1 C06 YES +MLG ring-1 C05 YES +MLG ring-1 C04 YES +MLG ring-1 C03 YES +MLG ring-1 C02 YES +MLG ring-1 C01 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -MLG SMILES ACDLabs 10.04 Clc1cc(Cl)ccc1OCCCN(CC#C)C -MLG SMILES_CANONICAL CACTVS 3.341 CN(CCCOc1ccc(Cl)cc1Cl)CC#C -MLG SMILES CACTVS 3.341 CN(CCCOc1ccc(Cl)cc1Cl)CC#C -MLG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[N@](CCCOc1ccc(cc1Cl)Cl)CC#C -MLG SMILES "OpenEye OEToolkits" 1.5.0 CN(CCCOc1ccc(cc1Cl)Cl)CC#C -MLG InChI InChI 1.03 InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3 -MLG InChIKey InChI 1.03 BTFHLQRNAMSNLC-UHFFFAOYSA-N +MLG SMILES ACDLabs 10.04 "Clc1cc(Cl)ccc1OCCCN(CC#C)C" +MLG SMILES_CANONICAL CACTVS 3.341 "CN(CCCOc1ccc(Cl)cc1Cl)CC#C" +MLG SMILES CACTVS 3.341 "CN(CCCOc1ccc(Cl)cc1Cl)CC#C" +MLG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[N@](CCCOc1ccc(cc1Cl)Cl)CC#C" +MLG SMILES "OpenEye OEToolkits" 1.5.0 "CN(CCCOc1ccc(cc1Cl)Cl)CC#C" +MLG InChI InChI 1.03 "InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3" +MLG InChIKey InChI 1.03 BTFHLQRNAMSNLC-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MLG acedrg 243 "dictionary generator" -MLG acedrg_database 11 "data source" -MLG rdkit 2017.03.2 "Chemoinformatics tool" -MLG refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MLG acedrg 326 "dictionary generator" +MLG acedrg_database 12 "data source" +MLG rdkit 2023.03.3 "Chemoinformatics tool" +MLG servalcat 0.4.120 'optimization tool' diff --git a/m/MQ0.cif b/m/MQ0.cif index f0335825b..3385b5f13 100644 --- a/m/MQ0.cif +++ b/m/MQ0.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,128 +7,183 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MQ0 MQ0 4-(3,3-diphenylpropylamino)cinnoline-3-carbonitrile NON-POLYMER 48 28 . -# +MQ0 MQ0 "4-(3,3-diphenylpropylamino)cinnoline-3-carbonitrile" NON-POLYMER 48 28 . + data_comp_MQ0 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MQ0 C1 C CR16 0 26.556 11.958 30.919 -MQ0 C2 C CR16 0 25.688 11.380 30.034 -MQ0 C3 C CR16 0 24.303 11.394 30.288 -MQ0 C4 C CR16 0 23.804 11.984 31.414 -MQ0 C5 C CR66 0 24.677 12.591 32.346 -MQ0 N6 N NRD6 0 24.159 13.187 33.484 -MQ0 N7 N NRD6 0 24.941 13.761 34.373 -MQ0 C8 C CR6 0 26.286 13.800 34.223 -MQ0 C9 C CR6 0 26.916 13.202 33.074 -MQ0 C10 C CR66 0 26.079 12.580 32.097 -MQ0 N11 N NH1 0 28.280 13.241 32.906 -MQ0 C12 C CH2 0 29.371 12.826 33.782 -MQ0 C13 C CH2 0 29.062 11.623 34.678 -MQ0 C16 C CR6 0 29.906 9.254 35.166 -MQ0 C15 C CH1 0 29.471 10.257 34.097 -MQ0 C17 C CR16 0 31.077 8.511 35.008 -MQ0 C18 C CR16 0 31.478 7.596 35.974 -MQ0 C19 C CR16 0 30.717 7.408 37.110 -MQ0 C20 C CSP 0 27.044 14.462 35.267 -MQ0 N19 N NSP 0 27.595 14.959 36.145 -MQ0 C21 C CR16 0 29.556 8.131 37.285 -MQ0 C22 C CR16 0 29.151 9.047 36.321 -MQ0 C23 C CR6 0 28.414 9.639 33.180 -MQ0 C24 C CR16 0 28.703 9.352 31.845 -MQ0 C25 C CR16 0 27.747 8.780 31.015 -MQ0 C26 C CR16 0 26.492 8.480 31.506 -MQ0 C27 C CR16 0 26.188 8.752 32.823 -MQ0 C28 C CR16 0 27.142 9.321 33.657 -MQ0 H1 H H 0 27.479 11.943 30.742 -MQ0 H2 H H 0 26.019 10.967 29.252 -MQ0 H3 H H 0 23.711 10.992 29.673 -MQ0 H4 H H 0 22.872 11.989 31.574 -MQ0 H5 H H 0 28.543 13.586 32.140 -MQ0 H6 H H 0 29.614 13.583 34.354 -MQ0 H7 H H 0 30.151 12.620 33.229 -MQ0 H8 H H 0 28.104 11.610 34.883 -MQ0 H9 H H 0 29.535 11.754 35.529 -MQ0 H10 H H 0 30.268 10.421 33.534 -MQ0 H11 H H 0 31.605 8.631 34.235 -MQ0 H12 H H 0 32.273 7.102 35.852 -MQ0 H13 H H 0 30.990 6.786 37.766 -MQ0 H14 H H 0 29.034 8.004 38.061 -MQ0 H15 H H 0 28.354 9.535 36.452 -MQ0 H16 H H 0 29.558 9.551 31.499 -MQ0 H17 H H 0 27.956 8.597 30.113 -MQ0 H18 H H 0 25.842 8.094 30.940 -MQ0 H19 H H 0 25.330 8.548 33.160 -MQ0 H20 H H 0 26.923 9.504 34.556 +MQ0 C1 C1 C CR16 0 26.414 11.990 30.706 +MQ0 C2 C2 C CR16 0 25.509 11.607 29.762 +MQ0 C3 C3 C CR16 0 24.139 11.796 29.984 +MQ0 C4 C4 C CR16 0 23.696 12.359 31.140 +MQ0 C5 C5 C CR66 0 24.607 12.761 32.120 +MQ0 N6 N1 N N20 0 24.116 13.325 33.264 +MQ0 N7 N2 N N20 0 24.931 13.714 34.194 +MQ0 C8 C6 C CR6 0 26.261 13.598 34.116 +MQ0 C9 C7 C CR6 0 26.878 13.011 32.981 +MQ0 C10 C8 C CR66 0 25.993 12.589 31.916 +MQ0 N11 N3 N NH1 0 28.269 12.879 32.820 +MQ0 C12 C9 C CH2 0 29.389 12.799 33.754 +MQ0 C13 C10 C CH2 0 29.298 11.647 34.761 +MQ0 C16 C11 C CR6 0 30.037 9.227 35.231 +MQ0 C15 C12 C CH1 0 29.595 10.243 34.166 +MQ0 C17 C13 C CR16 0 31.166 8.452 34.981 +MQ0 C18 C14 C CR16 0 31.613 7.512 35.895 +MQ0 C19 C15 C CR16 0 30.936 7.319 37.074 +MQ0 C20 C16 C CSP 0 26.902 14.122 35.303 +MQ0 N19 N4 N NSP 0 27.408 14.536 36.241 +MQ0 C21 C17 C CR16 0 29.815 8.062 37.344 +MQ0 C22 C18 C CR16 0 29.365 9.004 36.432 +MQ0 C23 C19 C CR6 0 28.447 9.658 33.328 +MQ0 C24 C20 C CR16 0 28.717 9.236 32.028 +MQ0 C25 C21 C CR16 0 27.728 8.684 31.229 +MQ0 C26 C22 C CR16 0 26.452 8.531 31.714 +MQ0 C27 C23 C CR16 0 26.160 8.927 32.995 +MQ0 C28 C24 C CR16 0 27.148 9.476 33.798 +MQ0 H1 H1 H H 0 27.329 11.853 30.542 +MQ0 H2 H2 H H 0 25.805 11.213 28.957 +MQ0 H3 H3 H H 0 23.517 11.530 29.326 +MQ0 H4 H4 H H 0 22.771 12.485 31.277 +MQ0 H5 H5 H H 0 28.572 12.914 32.003 +MQ0 H6 H6 H H 0 29.446 13.646 34.250 +MQ0 H7 H7 H H 0 30.222 12.708 33.238 +MQ0 H8 H8 H H 0 28.412 11.648 35.145 +MQ0 H9 H9 H H 0 29.929 11.820 35.473 +MQ0 H10 H10 H H 0 30.356 10.362 33.564 +MQ0 H11 H11 H H 0 31.643 8.574 34.175 +MQ0 H12 H12 H H 0 32.385 7.003 35.706 +MQ0 H13 H13 H H 0 31.241 6.678 37.696 +MQ0 H14 H14 H H 0 29.347 7.932 38.154 +MQ0 H15 H15 H H 0 28.590 9.504 36.633 +MQ0 H16 H16 H H 0 29.588 9.335 31.679 +MQ0 H17 H17 H H 0 27.932 8.416 30.348 +MQ0 H18 H18 H H 0 25.779 8.157 31.168 +MQ0 H19 H19 H H 0 25.285 8.823 33.332 +MQ0 H20 H20 H H 0 26.932 9.744 34.677 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MQ0 C1 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +MQ0 C2 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +MQ0 C3 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +MQ0 C4 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +MQ0 C5 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]N[6a]){1|N<3>,2|C<3>,2|H<1>} +MQ0 N6 N[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]){1|C<2>,1|H<1>,3|C<3>} +MQ0 N7 N[6a](N[6a]C[6a,6a])(C[6a]C[6a]C){1|N<3>,2|C<3>} +MQ0 C8 C[6a](C[6a]C[6a,6a]N)(N[6a]N[6a])(CN){2|C<3>} +MQ0 C9 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]C)(NCH){1|H<1>,1|N<2>,2|C<3>} +MQ0 C10 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|C<2>,1|C<3>,1|N<2>,2|H<1>} +MQ0 N11 N(C[6a]C[6a,6a]C[6a])(CCHH)(H) +MQ0 C12 C(NC[6a]H)(CCHH)(H)2 +MQ0 C13 C(CC[6a]2H)(CHHN)(H)2 +MQ0 C16 C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>} +MQ0 C15 C(C[6a]C[6a]2)2(CCHH)(H) +MQ0 C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +MQ0 C18 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +MQ0 C19 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +MQ0 C20 C(C[6a]C[6a]N[6a])(N) +MQ0 N19 N(CC[6a]) +MQ0 C21 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +MQ0 C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +MQ0 C23 C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>} +MQ0 C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +MQ0 C25 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +MQ0 C26 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +MQ0 C27 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +MQ0 C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +MQ0 H1 H(C[6a]C[6a,6a]C[6a]) +MQ0 H2 H(C[6a]C[6a]2) +MQ0 H3 H(C[6a]C[6a]2) +MQ0 H4 H(C[6a]C[6a,6a]C[6a]) +MQ0 H5 H(NC[6a]C) +MQ0 H6 H(CCHN) +MQ0 H7 H(CCHN) +MQ0 H8 H(CCCH) +MQ0 H9 H(CCCH) +MQ0 H10 H(CC[6a]2C) +MQ0 H11 H(C[6a]C[6a]2) +MQ0 H12 H(C[6a]C[6a]2) +MQ0 H13 H(C[6a]C[6a]2) +MQ0 H14 H(C[6a]C[6a]2) +MQ0 H15 H(C[6a]C[6a]2) +MQ0 H16 H(C[6a]C[6a]2) +MQ0 H17 H(C[6a]C[6a]2) +MQ0 H18 H(C[6a]C[6a]2) +MQ0 H19 H(C[6a]C[6a]2) +MQ0 H20 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MQ0 C2 C3 SINGLE y 1.403 0.0120 1.403 0.0120 -MQ0 C3 C4 DOUBLE y 1.361 0.0100 1.361 0.0100 -MQ0 C1 C2 DOUBLE y 1.363 0.0129 1.363 0.0129 -MQ0 C4 C5 SINGLE y 1.410 0.0100 1.410 0.0100 -MQ0 C1 C10 SINGLE y 1.411 0.0100 1.411 0.0100 -MQ0 C5 C10 DOUBLE y 1.421 0.0106 1.421 0.0106 -MQ0 C5 N6 SINGLE y 1.380 0.0119 1.380 0.0119 -MQ0 C9 C10 SINGLE y 1.425 0.0132 1.425 0.0132 -MQ0 C24 C25 DOUBLE y 1.386 0.0100 1.386 0.0100 -MQ0 C25 C26 SINGLE y 1.376 0.0124 1.376 0.0124 -MQ0 C23 C24 SINGLE y 1.391 0.0100 1.391 0.0100 -MQ0 N6 N7 DOUBLE y 1.288 0.0200 1.288 0.0200 -MQ0 C9 N11 SINGLE n 1.361 0.0179 1.361 0.0179 -MQ0 C8 C9 DOUBLE y 1.417 0.0200 1.417 0.0200 -MQ0 C26 C27 DOUBLE y 1.374 0.0127 1.374 0.0127 -MQ0 N11 C12 SINGLE n 1.456 0.0100 1.456 0.0100 -MQ0 N7 C8 SINGLE y 1.333 0.0179 1.333 0.0179 -MQ0 C15 C23 SINGLE n 1.526 0.0100 1.526 0.0100 -MQ0 C23 C28 DOUBLE y 1.391 0.0100 1.391 0.0100 -MQ0 C8 C20 SINGLE n 1.449 0.0100 1.449 0.0100 -MQ0 C12 C13 SINGLE n 1.527 0.0100 1.527 0.0100 -MQ0 C27 C28 SINGLE y 1.386 0.0100 1.386 0.0100 -MQ0 C13 C15 SINGLE n 1.535 0.0100 1.535 0.0100 -MQ0 C16 C15 SINGLE n 1.526 0.0100 1.526 0.0100 -MQ0 C16 C17 DOUBLE y 1.391 0.0100 1.391 0.0100 -MQ0 C17 C18 SINGLE y 1.386 0.0100 1.386 0.0100 -MQ0 C20 N19 TRIPLE n 1.149 0.0200 1.149 0.0200 -MQ0 C16 C22 SINGLE y 1.391 0.0100 1.391 0.0100 -MQ0 C18 C19 DOUBLE y 1.376 0.0124 1.376 0.0124 -MQ0 C21 C22 DOUBLE y 1.386 0.0100 1.386 0.0100 -MQ0 C19 C21 SINGLE y 1.374 0.0127 1.374 0.0127 -MQ0 C1 H1 SINGLE n 1.082 0.0130 0.940 0.0117 -MQ0 C2 H2 SINGLE n 1.082 0.0130 0.944 0.0184 -MQ0 C3 H3 SINGLE n 1.082 0.0130 0.944 0.0200 -MQ0 C4 H4 SINGLE n 1.082 0.0130 0.946 0.0200 -MQ0 N11 H5 SINGLE n 1.016 0.0100 0.880 0.0200 -MQ0 C12 H6 SINGLE n 1.089 0.0100 0.979 0.0121 -MQ0 C12 H7 SINGLE n 1.089 0.0100 0.979 0.0121 -MQ0 C13 H8 SINGLE n 1.089 0.0100 0.982 0.0155 -MQ0 C13 H9 SINGLE n 1.089 0.0100 0.982 0.0155 -MQ0 C15 H10 SINGLE n 1.089 0.0100 0.990 0.0187 -MQ0 C17 H11 SINGLE n 1.082 0.0130 0.944 0.0174 -MQ0 C18 H12 SINGLE n 1.082 0.0130 0.944 0.0175 -MQ0 C19 H13 SINGLE n 1.082 0.0130 0.944 0.0161 -MQ0 C21 H14 SINGLE n 1.082 0.0130 0.944 0.0175 -MQ0 C22 H15 SINGLE n 1.082 0.0130 0.944 0.0174 -MQ0 C24 H16 SINGLE n 1.082 0.0130 0.944 0.0174 -MQ0 C25 H17 SINGLE n 1.082 0.0130 0.944 0.0175 -MQ0 C26 H18 SINGLE n 1.082 0.0130 0.944 0.0161 -MQ0 C27 H19 SINGLE n 1.082 0.0130 0.944 0.0175 -MQ0 C28 H20 SINGLE n 1.082 0.0130 0.944 0.0174 +MQ0 C2 C3 SINGLE y 1.403 0.0128 1.403 0.0128 +MQ0 C3 C4 DOUBLE y 1.361 0.0106 1.361 0.0106 +MQ0 C1 C2 DOUBLE y 1.364 0.0111 1.364 0.0111 +MQ0 C4 C5 SINGLE y 1.394 0.0185 1.394 0.0185 +MQ0 C1 C10 SINGLE y 1.411 0.0100 1.411 0.0100 +MQ0 C5 C10 DOUBLE y 1.410 0.0127 1.410 0.0127 +MQ0 C5 N6 SINGLE y 1.372 0.0150 1.372 0.0150 +MQ0 C9 C10 SINGLE y 1.425 0.0174 1.425 0.0174 +MQ0 C24 C25 DOUBLE y 1.386 0.0131 1.386 0.0131 +MQ0 C25 C26 SINGLE y 1.376 0.0151 1.376 0.0151 +MQ0 C23 C24 SINGLE y 1.389 0.0100 1.389 0.0100 +MQ0 N6 N7 DOUBLE y 1.301 0.0200 1.301 0.0200 +MQ0 C9 N11 SINGLE n 1.364 0.0200 1.364 0.0200 +MQ0 C8 C9 DOUBLE y 1.386 0.0200 1.386 0.0200 +MQ0 C26 C27 DOUBLE y 1.375 0.0155 1.375 0.0155 +MQ0 N11 C12 SINGLE n 1.457 0.0100 1.457 0.0100 +MQ0 N7 C8 SINGLE y 1.335 0.0191 1.335 0.0191 +MQ0 C15 C23 SINGLE n 1.527 0.0100 1.527 0.0100 +MQ0 C23 C28 DOUBLE y 1.389 0.0100 1.389 0.0100 +MQ0 C8 C20 SINGLE n 1.447 0.0101 1.447 0.0101 +MQ0 C12 C13 SINGLE n 1.527 0.0100 1.527 0.0100 +MQ0 C27 C28 SINGLE y 1.386 0.0131 1.386 0.0131 +MQ0 C13 C15 SINGLE n 1.541 0.0100 1.541 0.0100 +MQ0 C16 C15 SINGLE n 1.527 0.0100 1.527 0.0100 +MQ0 C16 C17 DOUBLE y 1.389 0.0100 1.389 0.0100 +MQ0 C17 C18 SINGLE y 1.386 0.0131 1.386 0.0131 +MQ0 C20 N19 TRIPLE n 1.143 0.0100 1.143 0.0100 +MQ0 C16 C22 SINGLE y 1.389 0.0100 1.389 0.0100 +MQ0 C18 C19 DOUBLE y 1.376 0.0151 1.376 0.0151 +MQ0 C21 C22 DOUBLE y 1.386 0.0131 1.386 0.0131 +MQ0 C19 C21 SINGLE y 1.375 0.0155 1.375 0.0155 +MQ0 C1 H1 SINGLE n 1.085 0.0150 0.942 0.0160 +MQ0 C2 H2 SINGLE n 1.085 0.0150 0.944 0.0200 +MQ0 C3 H3 SINGLE n 1.085 0.0150 0.944 0.0200 +MQ0 C4 H4 SINGLE n 1.085 0.0150 0.944 0.0200 +MQ0 N11 H5 SINGLE n 1.013 0.0120 0.877 0.0200 +MQ0 C12 H6 SINGLE n 1.092 0.0100 0.984 0.0102 +MQ0 C12 H7 SINGLE n 1.092 0.0100 0.984 0.0102 +MQ0 C13 H8 SINGLE n 1.092 0.0100 0.967 0.0171 +MQ0 C13 H9 SINGLE n 1.092 0.0100 0.967 0.0171 +MQ0 C15 H10 SINGLE n 1.092 0.0100 0.975 0.0198 +MQ0 C17 H11 SINGLE n 1.085 0.0150 0.944 0.0143 +MQ0 C18 H12 SINGLE n 1.085 0.0150 0.944 0.0180 +MQ0 C19 H13 SINGLE n 1.085 0.0150 0.944 0.0170 +MQ0 C21 H14 SINGLE n 1.085 0.0150 0.944 0.0180 +MQ0 C22 H15 SINGLE n 1.085 0.0150 0.944 0.0143 +MQ0 C24 H16 SINGLE n 1.085 0.0150 0.944 0.0143 +MQ0 C25 H17 SINGLE n 1.085 0.0150 0.944 0.0180 +MQ0 C26 H18 SINGLE n 1.085 0.0150 0.944 0.0170 +MQ0 C27 H19 SINGLE n 1.085 0.0150 0.944 0.0180 +MQ0 C28 H20 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -137,90 +191,91 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MQ0 C2 C1 C10 121.095 1.50 -MQ0 C2 C1 H1 119.574 1.50 -MQ0 C10 C1 H1 119.331 1.50 -MQ0 C3 C2 C1 120.123 1.50 -MQ0 C3 C2 H2 119.910 1.50 -MQ0 C1 C2 H2 119.967 1.50 -MQ0 C2 C3 C4 120.519 1.50 -MQ0 C2 C3 H3 119.814 1.50 -MQ0 C4 C3 H3 119.667 1.50 -MQ0 C3 C4 C5 119.963 1.50 -MQ0 C3 C4 H4 120.271 1.50 -MQ0 C5 C4 H4 119.766 1.50 -MQ0 C4 C5 C10 119.180 1.50 -MQ0 C4 C5 N6 119.394 1.50 -MQ0 C10 C5 N6 121.426 1.50 -MQ0 C5 N6 N7 119.916 1.50 -MQ0 N6 N7 C8 119.619 1.50 -MQ0 C9 C8 N7 120.661 1.50 -MQ0 C9 C8 C20 121.611 1.50 -MQ0 N7 C8 C20 117.728 1.50 -MQ0 C10 C9 N11 120.560 1.59 -MQ0 C10 C9 C8 120.017 1.50 -MQ0 N11 C9 C8 119.423 2.27 -MQ0 C1 C10 C5 119.120 1.50 -MQ0 C1 C10 C9 122.518 1.55 -MQ0 C5 C10 C9 118.362 1.50 -MQ0 C9 N11 C12 124.747 3.00 -MQ0 C9 N11 H5 118.107 3.00 -MQ0 C12 N11 H5 117.146 2.51 -MQ0 N11 C12 C13 111.831 1.79 -MQ0 N11 C12 H6 108.989 1.50 -MQ0 N11 C12 H7 108.989 1.50 -MQ0 C13 C12 H6 109.077 1.50 -MQ0 C13 C12 H7 109.077 1.50 -MQ0 H6 C12 H7 107.909 1.50 -MQ0 C12 C13 C15 111.094 2.85 -MQ0 C12 C13 H8 108.829 1.50 -MQ0 C12 C13 H9 108.829 1.50 -MQ0 C15 C13 H8 108.952 1.50 -MQ0 C15 C13 H9 108.952 1.50 -MQ0 H8 C13 H9 107.715 1.50 -MQ0 C15 C16 C17 120.871 1.77 -MQ0 C15 C16 C22 120.871 1.77 -MQ0 C17 C16 C22 118.258 1.50 -MQ0 C23 C15 C13 112.726 1.52 -MQ0 C23 C15 C16 111.144 1.76 -MQ0 C23 C15 H10 106.754 1.50 -MQ0 C13 C15 C16 112.726 1.52 -MQ0 C13 C15 H10 106.788 1.50 -MQ0 C16 C15 H10 106.754 1.50 -MQ0 C16 C17 C18 120.763 1.50 -MQ0 C16 C17 H11 119.589 1.50 -MQ0 C18 C17 H11 119.648 1.50 -MQ0 C17 C18 C19 120.166 1.50 -MQ0 C17 C18 H12 119.872 1.50 -MQ0 C19 C18 H12 119.962 1.50 -MQ0 C18 C19 C21 119.884 1.50 -MQ0 C18 C19 H13 120.058 1.50 -MQ0 C21 C19 H13 120.058 1.50 -MQ0 C8 C20 N19 177.968 1.50 -MQ0 C22 C21 C19 120.166 1.50 -MQ0 C22 C21 H14 119.872 1.50 -MQ0 C19 C21 H14 119.962 1.50 -MQ0 C16 C22 C21 120.763 1.50 -MQ0 C16 C22 H15 119.589 1.50 -MQ0 C21 C22 H15 119.648 1.50 -MQ0 C24 C23 C15 120.871 1.77 -MQ0 C24 C23 C28 118.258 1.50 -MQ0 C15 C23 C28 120.871 1.77 -MQ0 C25 C24 C23 120.763 1.50 -MQ0 C25 C24 H16 119.648 1.50 -MQ0 C23 C24 H16 119.589 1.50 -MQ0 C24 C25 C26 120.166 1.50 -MQ0 C24 C25 H17 119.872 1.50 -MQ0 C26 C25 H17 119.962 1.50 -MQ0 C25 C26 C27 119.884 1.50 -MQ0 C25 C26 H18 120.058 1.50 -MQ0 C27 C26 H18 120.058 1.50 -MQ0 C26 C27 C28 120.166 1.50 -MQ0 C26 C27 H19 119.962 1.50 -MQ0 C28 C27 H19 119.872 1.50 -MQ0 C23 C28 C27 120.763 1.50 -MQ0 C23 C28 H20 119.589 1.50 -MQ0 C27 C28 H20 119.648 1.50 +MQ0 C2 C1 C10 120.903 1.50 +MQ0 C2 C1 H1 119.618 1.50 +MQ0 C10 C1 H1 119.479 1.50 +MQ0 C3 C2 C1 120.250 1.50 +MQ0 C3 C2 H2 119.860 1.50 +MQ0 C1 C2 H2 119.890 1.50 +MQ0 C2 C3 C4 120.644 1.50 +MQ0 C2 C3 H3 119.759 1.50 +MQ0 C4 C3 H3 119.597 1.50 +MQ0 C3 C4 C5 119.672 1.50 +MQ0 C3 C4 H4 120.163 1.50 +MQ0 C5 C4 H4 120.165 1.50 +MQ0 C4 C5 C10 119.330 1.50 +MQ0 C4 C5 N6 118.747 1.60 +MQ0 C10 C5 N6 121.922 1.50 +MQ0 C5 N6 N7 119.724 1.50 +MQ0 N6 N7 C8 119.891 3.00 +MQ0 C9 C8 N7 120.983 2.43 +MQ0 C9 C8 C20 121.990 3.00 +MQ0 N7 C8 C20 117.027 2.55 +MQ0 C10 C9 N11 120.844 3.00 +MQ0 C10 C9 C8 118.824 1.50 +MQ0 N11 C9 C8 120.332 3.00 +MQ0 C1 C10 C5 119.201 1.50 +MQ0 C1 C10 C9 122.143 2.12 +MQ0 C5 C10 C9 118.656 1.50 +MQ0 C9 N11 C12 124.539 3.00 +MQ0 C9 N11 H5 118.111 3.00 +MQ0 C12 N11 H5 117.351 3.00 +MQ0 N11 C12 C13 111.943 3.00 +MQ0 N11 C12 H6 109.349 2.14 +MQ0 N11 C12 H7 109.349 2.14 +MQ0 C13 C12 H6 109.072 1.50 +MQ0 C13 C12 H7 109.072 1.50 +MQ0 H6 C12 H7 107.923 1.50 +MQ0 C12 C13 C15 112.086 1.50 +MQ0 C12 C13 H8 108.853 1.50 +MQ0 C12 C13 H9 108.853 1.50 +MQ0 C15 C13 H8 109.241 1.50 +MQ0 C15 C13 H9 109.241 1.50 +MQ0 H8 C13 H9 108.553 1.50 +MQ0 C15 C16 C17 120.972 3.00 +MQ0 C15 C16 C22 120.972 3.00 +MQ0 C17 C16 C22 118.056 1.50 +MQ0 C23 C15 C13 111.639 1.50 +MQ0 C23 C15 C16 110.593 1.50 +MQ0 C23 C15 H10 106.957 1.50 +MQ0 C13 C15 C16 111.639 1.50 +MQ0 C13 C15 H10 106.997 1.50 +MQ0 C16 C15 H10 106.957 1.50 +MQ0 C16 C17 C18 120.865 1.50 +MQ0 C16 C17 H11 119.496 1.50 +MQ0 C18 C17 H11 119.639 1.50 +MQ0 C17 C18 C19 120.173 1.50 +MQ0 C17 C18 H12 119.858 1.50 +MQ0 C19 C18 H12 119.968 1.50 +MQ0 C18 C19 C21 119.866 1.50 +MQ0 C18 C19 H13 120.067 1.50 +MQ0 C21 C19 H13 120.067 1.50 +MQ0 C8 C20 N19 180.000 3.00 +MQ0 C22 C21 C19 120.173 1.50 +MQ0 C22 C21 H14 119.858 1.50 +MQ0 C19 C21 H14 119.968 1.50 +MQ0 C16 C22 C21 120.865 1.50 +MQ0 C16 C22 H15 119.496 1.50 +MQ0 C21 C22 H15 119.639 1.50 +MQ0 C24 C23 C15 120.972 3.00 +MQ0 C24 C23 C28 118.056 1.50 +MQ0 C15 C23 C28 120.972 3.00 +MQ0 C25 C24 C23 120.865 1.50 +MQ0 C25 C24 H16 119.639 1.50 +MQ0 C23 C24 H16 119.496 1.50 +MQ0 C24 C25 C26 120.173 1.50 +MQ0 C24 C25 H17 119.858 1.50 +MQ0 C26 C25 H17 119.968 1.50 +MQ0 C25 C26 C27 119.866 1.50 +MQ0 C25 C26 H18 120.067 1.50 +MQ0 C27 C26 H18 120.067 1.50 +MQ0 C26 C27 C28 120.173 1.50 +MQ0 C26 C27 H19 119.968 1.50 +MQ0 C28 C27 H19 119.858 1.50 +MQ0 C23 C28 C27 120.865 1.50 +MQ0 C23 C28 H20 119.496 1.50 +MQ0 C27 C28 H20 119.639 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -231,36 +286,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MQ0 const_sp2_sp2_1 C10 C1 C2 C3 0.000 5.0 2 -MQ0 const_72 C2 C1 C10 C5 0.000 10.0 2 -MQ0 sp2_sp3_2 C9 N11 C12 C13 120.000 10.0 6 -MQ0 sp3_sp3_1 N11 C12 C13 C15 180.000 10.0 3 -MQ0 sp3_sp3_11 C12 C13 C15 C23 -60.000 10.0 3 -MQ0 sp2_sp3_14 C17 C16 C15 C13 -90.000 10.0 6 -MQ0 const_34 C15 C16 C17 C18 180.000 10.0 2 -MQ0 const_84 C15 C16 C22 C21 180.000 10.0 2 -MQ0 sp2_sp3_7 C24 C23 C15 C13 150.000 10.0 6 -MQ0 const_36 C16 C17 C18 C19 0.000 10.0 2 -MQ0 const_40 C17 C18 C19 C21 0.000 10.0 2 -MQ0 const_44 C18 C19 C21 C22 0.000 10.0 2 -MQ0 const_sp2_sp2_5 C1 C2 C3 C4 0.000 5.0 2 -MQ0 const_48 C19 C21 C22 C16 0.000 10.0 2 -MQ0 const_54 C15 C23 C24 C25 180.000 10.0 2 -MQ0 const_80 C15 C23 C28 C27 180.000 10.0 2 -MQ0 const_56 C23 C24 C25 C26 0.000 10.0 2 -MQ0 const_60 C24 C25 C26 C27 0.000 10.0 2 -MQ0 const_64 C25 C26 C27 C28 0.000 10.0 2 -MQ0 const_68 C26 C27 C28 C23 0.000 10.0 2 -MQ0 const_sp2_sp2_9 C2 C3 C4 C5 0.000 5.0 2 -MQ0 const_13 C3 C4 C5 C10 0.000 10.0 2 -MQ0 const_77 C4 C5 N6 N7 180.000 10.0 2 -MQ0 const_17 C1 C10 C5 C4 0.000 10.0 2 -MQ0 const_31 C5 N6 N7 C8 0.000 10.0 2 -MQ0 const_30 C20 C8 N7 N6 180.000 10.0 2 -MQ0 other_tor_1 N19 C20 C8 C9 90.000 10.0 1 -MQ0 const_28 C20 C8 C9 N11 0.000 10.0 2 -MQ0 sp2_sp2_1 C10 C9 N11 C12 180.000 5.0 2 -MQ0 const_24 C1 C10 C9 N11 0.000 10.0 2 +MQ0 const_0 C10 C1 C2 C3 0.000 0.0 1 +MQ0 const_1 C2 C1 C10 C5 0.000 0.0 1 +MQ0 sp2_sp3_1 C9 N11 C12 C13 120.000 20.0 6 +MQ0 sp3_sp3_1 N11 C12 C13 C15 180.000 10.0 3 +MQ0 sp3_sp3_2 C12 C13 C15 C23 -60.000 10.0 3 +MQ0 sp2_sp3_2 C17 C16 C15 C13 -90.000 20.0 6 +MQ0 const_2 C15 C16 C17 C18 180.000 0.0 1 +MQ0 const_3 C15 C16 C22 C21 180.000 0.0 1 +MQ0 sp2_sp3_3 C24 C23 C15 C13 150.000 20.0 6 +MQ0 const_4 C16 C17 C18 C19 0.000 0.0 1 +MQ0 const_5 C17 C18 C19 C21 0.000 0.0 1 +MQ0 const_6 C18 C19 C21 C22 0.000 0.0 1 +MQ0 const_7 C1 C2 C3 C4 0.000 0.0 1 +MQ0 const_8 C19 C21 C22 C16 0.000 0.0 1 +MQ0 const_9 C15 C23 C24 C25 180.000 0.0 1 +MQ0 const_10 C15 C23 C28 C27 180.000 0.0 1 +MQ0 const_11 C23 C24 C25 C26 0.000 0.0 1 +MQ0 const_12 C24 C25 C26 C27 0.000 0.0 1 +MQ0 const_13 C25 C26 C27 C28 0.000 0.0 1 +MQ0 const_14 C26 C27 C28 C23 0.000 0.0 1 +MQ0 const_15 C2 C3 C4 C5 0.000 0.0 1 +MQ0 const_16 C3 C4 C5 C10 0.000 0.0 1 +MQ0 const_17 C4 C5 N6 N7 180.000 0.0 1 +MQ0 const_18 C1 C10 C5 C4 0.000 0.0 1 +MQ0 const_19 C5 N6 N7 C8 0.000 0.0 1 +MQ0 const_20 C20 C8 N7 N6 180.000 0.0 1 +MQ0 const_21 C20 C8 C9 N11 0.000 0.0 1 +MQ0 sp2_sp2_1 C10 C9 N11 C12 180.000 5.0 2 +MQ0 const_22 C1 C10 C9 N11 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -269,74 +324,113 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -MQ0 chir_1 C15 C23 C16 C13 both +MQ0 chir_1 C15 C23 C16 C13 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -MQ0 plan-1 C1 0.020 -MQ0 plan-1 C10 0.020 -MQ0 plan-1 C2 0.020 -MQ0 plan-1 C20 0.020 -MQ0 plan-1 C3 0.020 -MQ0 plan-1 C4 0.020 -MQ0 plan-1 C5 0.020 -MQ0 plan-1 C8 0.020 -MQ0 plan-1 C9 0.020 -MQ0 plan-1 H1 0.020 -MQ0 plan-1 H2 0.020 -MQ0 plan-1 H3 0.020 -MQ0 plan-1 H4 0.020 -MQ0 plan-1 N11 0.020 -MQ0 plan-1 N6 0.020 -MQ0 plan-1 N7 0.020 -MQ0 plan-2 C15 0.020 -MQ0 plan-2 C16 0.020 -MQ0 plan-2 C17 0.020 -MQ0 plan-2 C18 0.020 -MQ0 plan-2 C19 0.020 -MQ0 plan-2 C21 0.020 -MQ0 plan-2 C22 0.020 -MQ0 plan-2 H11 0.020 -MQ0 plan-2 H12 0.020 -MQ0 plan-2 H13 0.020 -MQ0 plan-2 H14 0.020 -MQ0 plan-2 H15 0.020 -MQ0 plan-3 C15 0.020 -MQ0 plan-3 C23 0.020 -MQ0 plan-3 C24 0.020 -MQ0 plan-3 C25 0.020 -MQ0 plan-3 C26 0.020 -MQ0 plan-3 C27 0.020 -MQ0 plan-3 C28 0.020 -MQ0 plan-3 H16 0.020 -MQ0 plan-3 H17 0.020 -MQ0 plan-3 H18 0.020 -MQ0 plan-3 H19 0.020 -MQ0 plan-3 H20 0.020 -MQ0 plan-4 C12 0.020 -MQ0 plan-4 C9 0.020 -MQ0 plan-4 H5 0.020 -MQ0 plan-4 N11 0.020 +MQ0 plan-1 C1 0.020 +MQ0 plan-1 C10 0.020 +MQ0 plan-1 C2 0.020 +MQ0 plan-1 C3 0.020 +MQ0 plan-1 C4 0.020 +MQ0 plan-1 C5 0.020 +MQ0 plan-1 C9 0.020 +MQ0 plan-1 H1 0.020 +MQ0 plan-1 H2 0.020 +MQ0 plan-1 H3 0.020 +MQ0 plan-1 H4 0.020 +MQ0 plan-1 N6 0.020 +MQ0 plan-2 C15 0.020 +MQ0 plan-2 C16 0.020 +MQ0 plan-2 C17 0.020 +MQ0 plan-2 C18 0.020 +MQ0 plan-2 C19 0.020 +MQ0 plan-2 C21 0.020 +MQ0 plan-2 C22 0.020 +MQ0 plan-2 H11 0.020 +MQ0 plan-2 H12 0.020 +MQ0 plan-2 H13 0.020 +MQ0 plan-2 H14 0.020 +MQ0 plan-2 H15 0.020 +MQ0 plan-3 C15 0.020 +MQ0 plan-3 C23 0.020 +MQ0 plan-3 C24 0.020 +MQ0 plan-3 C25 0.020 +MQ0 plan-3 C26 0.020 +MQ0 plan-3 C27 0.020 +MQ0 plan-3 C28 0.020 +MQ0 plan-3 H16 0.020 +MQ0 plan-3 H17 0.020 +MQ0 plan-3 H18 0.020 +MQ0 plan-3 H19 0.020 +MQ0 plan-3 H20 0.020 +MQ0 plan-4 C1 0.020 +MQ0 plan-4 C10 0.020 +MQ0 plan-4 C20 0.020 +MQ0 plan-4 C4 0.020 +MQ0 plan-4 C5 0.020 +MQ0 plan-4 C8 0.020 +MQ0 plan-4 C9 0.020 +MQ0 plan-4 N11 0.020 +MQ0 plan-4 N6 0.020 +MQ0 plan-4 N7 0.020 +MQ0 plan-5 C12 0.020 +MQ0 plan-5 C9 0.020 +MQ0 plan-5 H5 0.020 +MQ0 plan-5 N11 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MQ0 ring-1 C1 YES +MQ0 ring-1 C2 YES +MQ0 ring-1 C3 YES +MQ0 ring-1 C4 YES +MQ0 ring-1 C5 YES +MQ0 ring-1 C10 YES +MQ0 ring-2 C16 YES +MQ0 ring-2 C17 YES +MQ0 ring-2 C18 YES +MQ0 ring-2 C19 YES +MQ0 ring-2 C21 YES +MQ0 ring-2 C22 YES +MQ0 ring-3 C23 YES +MQ0 ring-3 C24 YES +MQ0 ring-3 C25 YES +MQ0 ring-3 C26 YES +MQ0 ring-3 C27 YES +MQ0 ring-3 C28 YES +MQ0 ring-4 C5 YES +MQ0 ring-4 N6 YES +MQ0 ring-4 N7 YES +MQ0 ring-4 C8 YES +MQ0 ring-4 C9 YES +MQ0 ring-4 C10 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -MQ0 InChI InChI 1.03 InChI=1S/C24H20N4/c25-17-23-24(21-13-7-8-14-22(21)27-28-23)26-16-15-20(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14,20H,15-16H2,(H,26,27) -MQ0 InChIKey InChI 1.03 OKYZTEUAKHHRRB-UHFFFAOYSA-N -MQ0 SMILES_CANONICAL CACTVS 3.385 N#Cc1nnc2ccccc2c1NCCC(c3ccccc3)c4ccccc4 -MQ0 SMILES CACTVS 3.385 N#Cc1nnc2ccccc2c1NCCC(c3ccccc3)c4ccccc4 -MQ0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1ccc(cc1)C(CCNc2c3ccccc3nnc2C#N)c4ccccc4 -MQ0 SMILES "OpenEye OEToolkits" 2.0.6 c1ccc(cc1)C(CCNc2c3ccccc3nnc2C#N)c4ccccc4 +MQ0 InChI InChI 1.03 "InChI=1S/C24H20N4/c25-17-23-24(21-13-7-8-14-22(21)27-28-23)26-16-15-20(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14,20H,15-16H2,(H,26,27)" +MQ0 InChIKey InChI 1.03 OKYZTEUAKHHRRB-UHFFFAOYSA-N +MQ0 SMILES_CANONICAL CACTVS 3.385 "N#Cc1nnc2ccccc2c1NCCC(c3ccccc3)c4ccccc4" +MQ0 SMILES CACTVS 3.385 "N#Cc1nnc2ccccc2c1NCCC(c3ccccc3)c4ccccc4" +MQ0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(CCNc2c3ccccc3nnc2C#N)c4ccccc4" +MQ0 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(CCNc2c3ccccc3nnc2C#N)c4ccccc4" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MQ0 acedrg 243 "dictionary generator" -MQ0 acedrg_database 11 "data source" -MQ0 rdkit 2017.03.2 "Chemoinformatics tool" -MQ0 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MQ0 acedrg 326 "dictionary generator" +MQ0 acedrg_database 12 "data source" +MQ0 rdkit 2023.03.3 "Chemoinformatics tool" +MQ0 servalcat 0.4.120 'optimization tool' diff --git a/m/MRA.cif b/m/MRA.cif index 9c16ae615..bc14024e4 100644 --- a/m/MRA.cif +++ b/m/MRA.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,106 +7,151 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MRA MRA 2-[(4-ETHYNYL-2-FLUOROPHENYL)AMINO]-3,4-DIFLUORO-N-(2-HYDROXYETHOXY)BENZAMIDE NON-POLYMER 38 25 . -# +MRA MRA "2-[(4-ETHYNYL-2-FLUOROPHENYL)AMINO]-3,4-DIFLUORO-N-(2-HYDROXYETHOXY)BENZAMIDE" NON-POLYMER 38 25 . + data_comp_MRA -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MRA C1 C CR16 0 46.010 27.540 -8.382 -MRA C2 C CR6 0 47.382 27.396 -8.344 -MRA C3 C CR6 0 48.087 27.326 -7.147 -MRA C4 C CR16 0 47.370 27.403 -5.946 -MRA C5 C CR16 0 45.998 27.547 -5.970 -MRA C6 C CR6 0 45.302 27.617 -7.180 -MRA C7 C CSP 0 43.868 27.767 -7.189 -MRA C8 C CSP 0 42.694 27.851 -7.204 -MRA N1 N NH1 0 49.488 27.178 -7.164 -MRA C9 C CR6 0 50.284 26.416 -6.300 -MRA C10 C CR6 0 51.283 27.039 -5.510 -MRA C11 C CR16 0 52.061 26.247 -4.666 -MRA C12 C CR16 0 51.870 24.875 -4.583 -MRA C13 C CR6 0 50.897 24.285 -5.353 -MRA C14 C CR6 0 50.108 25.030 -6.204 -MRA F1 F F 0 49.170 24.414 -6.939 -MRA F2 F F 0 50.688 22.951 -5.294 -MRA C15 C C 0 51.540 28.514 -5.559 -MRA O1 O O 0 51.816 29.073 -6.630 -MRA N2 N NH1 0 51.466 29.149 -4.393 -MRA O2 O O2 0 51.758 30.518 -4.386 -MRA C16 C CH2 0 53.142 30.744 -4.052 -MRA C17 C CH2 0 53.489 32.198 -3.975 -MRA O3 O OH1 0 52.932 32.817 -2.832 -MRA F3 F F 0 48.058 27.323 -9.515 -MRA H1 H H 0 45.549 27.587 -9.205 -MRA H4 H H 0 47.826 27.358 -5.123 -MRA H5 H H 0 45.526 27.598 -5.158 -MRA H8 H H 0 41.754 27.888 -7.196 -MRA HN1 H H 0 49.911 27.609 -7.792 -MRA H11 H H 0 52.726 26.654 -4.139 -MRA H12 H H 0 52.400 24.350 -4.007 -MRA HN2 H H 0 51.244 28.775 -3.636 -MRA H161 H H 0 53.709 30.309 -4.732 -MRA H162 H H 0 53.335 30.315 -3.186 -MRA H171 H H 0 53.159 32.656 -4.776 -MRA H172 H H 0 54.463 32.301 -3.948 -MRA HO3 H H 0 53.179 33.625 -2.803 +MRA C1 C1 C CR16 0 2.472 -3.267 1.607 +MRA C2 C2 C CR6 0 1.451 -2.585 0.997 +MRA C3 C3 C CR6 0 1.664 -1.529 0.126 +MRA C4 C4 C CR16 0 2.983 -1.092 -0.041 +MRA C5 C5 C CR16 0 4.022 -1.762 0.564 +MRA C6 C6 C CR6 0 3.789 -2.851 1.398 +MRA C7 C7 C CSP 0 4.879 -3.542 2.038 +MRA C8 C8 C CSP 0 5.769 -4.106 2.559 +MRA N1 N1 N NH1 0 0.552 -0.860 -0.440 +MRA C9 C9 C CR6 0 0.373 -0.019 -1.563 +MRA C10 C10 C CR6 0 -0.509 1.097 -1.490 +MRA C11 C11 C CR16 0 -0.612 1.924 -2.616 +MRA C12 C12 C CR16 0 0.099 1.680 -3.776 +MRA C13 C13 C CR6 0 0.946 0.608 -3.825 +MRA C14 C14 C CR6 0 1.115 -0.215 -2.739 +MRA F1 F1 F F 0 1.939 -1.268 -2.863 +MRA F2 F2 F F 0 1.655 0.344 -4.943 +MRA C15 C15 C C 0 -1.274 1.379 -0.219 +MRA O1 O1 O O 0 -0.995 0.740 0.805 +MRA N2 N2 N NH1 0 -2.267 2.266 -0.199 +MRA O2 O2 O O2 0 -2.976 2.476 1.003 +MRA C16 C16 C CH2 0 -4.311 1.951 0.917 +MRA C17 C17 C CH2 0 -4.997 1.934 2.237 +MRA O3 O3 O OH1 0 -5.578 3.190 2.549 +MRA F3 F3 F F 0 0.179 -3.001 1.194 +MRA H1 H1 H H 0 2.288 -3.995 2.162 +MRA H4 H4 H H 0 3.162 -0.364 -0.611 +MRA H5 H5 H H 0 4.908 -1.471 0.414 +MRA H8 H8 H H 0 6.483 -4.558 2.977 +MRA HN1 HN1 H H 0 -0.189 -1.043 -0.022 +MRA H11 H11 H H 0 -1.188 2.661 -2.594 +MRA H12 H12 H H 0 0.005 2.246 -4.527 +MRA HN2 HN2 H H 0 -2.503 2.727 -0.885 +MRA H161 H161 H H 0 -4.276 1.038 0.558 +MRA H162 H162 H H 0 -4.828 2.498 0.288 +MRA H171 H171 H H 0 -4.354 1.697 2.938 +MRA H172 H172 H H 0 -5.699 1.250 2.232 +MRA HO3 HO3 H H 0 -5.956 3.138 3.304 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MRA C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<3>,1|H<1>,1|N<3>} +MRA C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(F){1|C<2>,1|C<3>,1|H<1>} +MRA C3 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(NC[6a]H){1|C<3>,2|H<1>} +MRA C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|F<1>} +MRA C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +MRA C6 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|F<1>,1|H<1>} +MRA C7 C(C[6a]C[6a]2)(CH) +MRA C8 C(CC[6a])(H) +MRA N1 N(C[6a]C[6a]2)2(H) +MRA C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(NC[6a]H){1|C<3>,1|F<1>,1|H<1>} +MRA C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CNO){1|C<3>,1|F<1>,1|H<1>} +MRA C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|N<3>} +MRA C12 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|F<1>,2|C<3>} +MRA C13 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(F){1|C<3>,1|H<1>,1|N<3>} +MRA C14 C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(F){1|H<1>,2|C<3>} +MRA F1 F(C[6a]C[6a]2) +MRA F2 F(C[6a]C[6a]2) +MRA C15 C(C[6a]C[6a]2)(NHO)(O) +MRA O1 O(CC[6a]N) +MRA N2 N(CC[6a]O)(OC)(H) +MRA O2 O(CCHH)(NCH) +MRA C16 C(CHHO)(ON)(H)2 +MRA C17 C(CHHO)(OH)(H)2 +MRA O3 O(CCHH)(H) +MRA F3 F(C[6a]C[6a]2) +MRA H1 H(C[6a]C[6a]2) +MRA H4 H(C[6a]C[6a]2) +MRA H5 H(C[6a]C[6a]2) +MRA H8 H(CC) +MRA HN1 H(NC[6a]2) +MRA H11 H(C[6a]C[6a]2) +MRA H12 H(C[6a]C[6a]2) +MRA HN2 H(NCO) +MRA H161 H(CCHO) +MRA H162 H(CCHO) +MRA H171 H(CCHO) +MRA H172 H(CCHO) +MRA HO3 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MRA C1 C2 DOUBLE y 1.375 0.0112 1.375 0.0112 -MRA C1 C6 SINGLE y 1.394 0.0100 1.394 0.0100 -MRA C2 F3 SINGLE n 1.354 0.0100 1.354 0.0100 -MRA C2 C3 SINGLE y 1.384 0.0119 1.384 0.0119 -MRA C3 N1 SINGLE n 1.400 0.0200 1.400 0.0200 -MRA C3 C4 DOUBLE y 1.397 0.0100 1.397 0.0100 -MRA C4 C5 SINGLE y 1.377 0.0100 1.377 0.0100 -MRA C5 C6 DOUBLE y 1.394 0.0102 1.394 0.0102 -MRA C6 C7 SINGLE n 1.442 0.0134 1.442 0.0134 -MRA C7 C8 TRIPLE n 1.177 0.0147 1.177 0.0147 -MRA N1 C9 SINGLE n 1.392 0.0200 1.392 0.0200 -MRA C9 C14 SINGLE y 1.395 0.0133 1.395 0.0133 -MRA C9 C10 DOUBLE y 1.411 0.0108 1.411 0.0108 -MRA C10 C15 SINGLE n 1.496 0.0103 1.496 0.0103 -MRA C10 C11 SINGLE y 1.385 0.0124 1.385 0.0124 -MRA C11 C12 DOUBLE y 1.383 0.0100 1.383 0.0100 -MRA C12 C13 SINGLE y 1.371 0.0101 1.371 0.0101 -MRA C13 C14 DOUBLE y 1.376 0.0100 1.376 0.0100 -MRA C13 F2 SINGLE n 1.352 0.0100 1.352 0.0100 -MRA C14 F1 SINGLE n 1.342 0.0100 1.342 0.0100 -MRA C15 O1 DOUBLE n 1.238 0.0100 1.238 0.0100 -MRA C15 N2 SINGLE n 1.327 0.0100 1.327 0.0100 -MRA N2 O2 SINGLE n 1.398 0.0102 1.398 0.0102 -MRA O2 C16 SINGLE n 1.442 0.0100 1.442 0.0100 -MRA C16 C17 SINGLE n 1.496 0.0200 1.496 0.0200 -MRA C17 O3 SINGLE n 1.414 0.0200 1.414 0.0200 -MRA C1 H1 SINGLE n 1.082 0.0130 0.944 0.0200 -MRA C4 H4 SINGLE n 1.082 0.0130 0.942 0.0186 -MRA C5 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -MRA C8 H8 SINGLE n 1.048 0.0100 0.940 0.0200 -MRA N1 HN1 SINGLE n 1.016 0.0100 0.870 0.0200 -MRA C11 H11 SINGLE n 1.082 0.0130 0.941 0.0168 -MRA C12 H12 SINGLE n 1.082 0.0130 0.942 0.0184 -MRA N2 HN2 SINGLE n 1.016 0.0100 0.872 0.0200 -MRA C16 H161 SINGLE n 1.089 0.0100 0.986 0.0100 -MRA C16 H162 SINGLE n 1.089 0.0100 0.986 0.0100 -MRA C17 H171 SINGLE n 1.089 0.0100 0.980 0.0144 -MRA C17 H172 SINGLE n 1.089 0.0100 0.980 0.0144 -MRA O3 HO3 SINGLE n 0.970 0.0120 0.846 0.0200 +MRA C1 C2 DOUBLE y 1.370 0.0100 1.370 0.0100 +MRA C1 C6 SINGLE y 1.398 0.0129 1.398 0.0129 +MRA C2 F3 SINGLE n 1.353 0.0107 1.353 0.0107 +MRA C2 C3 SINGLE y 1.383 0.0105 1.383 0.0105 +MRA C3 N1 SINGLE n 1.403 0.0147 1.403 0.0147 +MRA C3 C4 DOUBLE y 1.397 0.0100 1.397 0.0100 +MRA C4 C5 SINGLE y 1.378 0.0104 1.378 0.0104 +MRA C5 C6 DOUBLE y 1.393 0.0121 1.393 0.0121 +MRA C6 C7 SINGLE n 1.440 0.0100 1.440 0.0100 +MRA C7 C8 TRIPLE n 1.175 0.0200 1.175 0.0200 +MRA N1 C9 SINGLE n 1.384 0.0200 1.384 0.0200 +MRA C9 C14 SINGLE y 1.395 0.0149 1.395 0.0149 +MRA C9 C10 DOUBLE y 1.414 0.0100 1.414 0.0100 +MRA C10 C15 SINGLE n 1.496 0.0100 1.496 0.0100 +MRA C10 C11 SINGLE y 1.390 0.0112 1.390 0.0112 +MRA C11 C12 DOUBLE y 1.383 0.0100 1.383 0.0100 +MRA C12 C13 SINGLE y 1.371 0.0100 1.371 0.0100 +MRA C13 C14 DOUBLE y 1.377 0.0100 1.377 0.0100 +MRA C13 F2 SINGLE n 1.350 0.0100 1.350 0.0100 +MRA C14 F1 SINGLE n 1.343 0.0100 1.343 0.0100 +MRA C15 O1 DOUBLE n 1.238 0.0100 1.238 0.0100 +MRA C15 N2 SINGLE n 1.324 0.0100 1.324 0.0100 +MRA N2 O2 SINGLE n 1.404 0.0144 1.404 0.0144 +MRA O2 C16 SINGLE n 1.434 0.0111 1.434 0.0111 +MRA C16 C17 SINGLE n 1.488 0.0200 1.488 0.0200 +MRA C17 O3 SINGLE n 1.418 0.0127 1.418 0.0127 +MRA C1 H1 SINGLE n 1.085 0.0150 0.934 0.0109 +MRA C4 H4 SINGLE n 1.085 0.0150 0.942 0.0189 +MRA C5 H5 SINGLE n 1.085 0.0150 0.944 0.0152 +MRA C8 H8 SINGLE n 1.044 0.0220 0.943 0.0200 +MRA N1 HN1 SINGLE n 1.013 0.0120 0.870 0.0200 +MRA C11 H11 SINGLE n 1.085 0.0150 0.937 0.0100 +MRA C12 H12 SINGLE n 1.085 0.0150 0.945 0.0200 +MRA N2 HN2 SINGLE n 1.013 0.0120 0.860 0.0100 +MRA C16 H161 SINGLE n 1.092 0.0100 0.981 0.0174 +MRA C16 H162 SINGLE n 1.092 0.0100 0.981 0.0174 +MRA C17 H171 SINGLE n 1.092 0.0100 0.980 0.0132 +MRA C17 H172 SINGLE n 1.092 0.0100 0.980 0.0132 +MRA O3 HO3 SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -115,67 +159,68 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MRA C2 C1 C6 118.643 1.50 -MRA C2 C1 H1 121.212 1.50 -MRA C6 C1 H1 120.145 1.50 -MRA C1 C2 F3 118.778 1.50 -MRA C1 C2 C3 121.814 1.82 -MRA F3 C2 C3 119.408 1.50 -MRA C2 C3 N1 120.829 3.00 -MRA C2 C3 C4 118.604 1.59 -MRA N1 C3 C4 120.567 2.70 -MRA C3 C4 C5 120.124 1.50 -MRA C3 C4 H4 119.761 1.50 -MRA C5 C4 H4 120.120 1.50 -MRA C4 C5 C6 121.408 1.50 -MRA C4 C5 H5 119.126 1.50 -MRA C6 C5 H5 119.466 1.50 -MRA C1 C6 C5 119.401 1.50 -MRA C1 C6 C7 120.226 1.50 -MRA C5 C6 C7 120.373 1.50 -MRA C6 C7 C8 178.059 1.50 -MRA C7 C8 H8 178.126 3.00 -MRA C3 N1 C9 126.603 2.45 -MRA C3 N1 HN1 116.699 2.39 -MRA C9 N1 HN1 116.699 2.39 -MRA N1 C9 C14 120.270 3.00 -MRA N1 C9 C10 119.974 1.50 -MRA C14 C9 C10 119.756 1.80 -MRA C9 C10 C15 121.692 2.15 -MRA C9 C10 C11 118.451 1.50 -MRA C15 C10 C11 119.856 2.89 -MRA C10 C11 C12 120.569 1.50 -MRA C10 C11 H11 119.544 1.50 -MRA C12 C11 H11 119.886 1.50 -MRA C11 C12 C13 118.700 1.50 -MRA C11 C12 H12 120.890 1.50 -MRA C13 C12 H12 120.409 1.50 -MRA C12 C13 C14 121.550 1.50 -MRA C12 C13 F2 120.423 1.50 -MRA C14 C13 F2 118.027 1.50 -MRA C9 C14 C13 120.973 1.53 -MRA C9 C14 F1 119.703 1.50 -MRA C13 C14 F1 119.324 1.50 -MRA C10 C15 O1 121.266 1.50 -MRA C10 C15 N2 115.202 1.50 -MRA O1 C15 N2 123.533 1.50 -MRA C15 N2 O2 116.483 2.10 -MRA C15 N2 HN2 124.298 3.00 -MRA O2 N2 HN2 119.219 3.00 -MRA N2 O2 C16 110.591 2.29 -MRA O2 C16 C17 113.096 1.64 -MRA O2 C16 H161 109.064 1.50 -MRA O2 C16 H162 109.064 1.50 -MRA C17 C16 H161 109.701 1.50 -MRA C17 C16 H162 109.701 1.50 -MRA H161 C16 H162 107.840 1.50 -MRA C16 C17 O3 112.772 3.00 -MRA C16 C17 H171 109.701 1.50 -MRA C16 C17 H172 109.701 1.50 -MRA O3 C17 H171 109.012 1.50 -MRA O3 C17 H172 109.012 1.50 -MRA H171 C17 H172 108.093 1.50 -MRA C17 O3 HO3 109.347 1.86 +MRA C2 C1 C6 118.938 1.50 +MRA C2 C1 H1 120.481 1.50 +MRA C6 C1 H1 120.573 1.50 +MRA C1 C2 F3 119.376 1.50 +MRA C1 C2 C3 122.029 2.86 +MRA F3 C2 C3 118.595 1.50 +MRA C2 C3 N1 120.597 3.00 +MRA C2 C3 C4 118.582 2.52 +MRA N1 C3 C4 120.821 3.00 +MRA C3 C4 C5 120.254 1.50 +MRA C3 C4 H4 119.705 1.50 +MRA C5 C4 H4 120.040 1.50 +MRA C4 C5 C6 121.333 1.50 +MRA C4 C5 H5 119.167 1.50 +MRA C6 C5 H5 119.500 1.50 +MRA C1 C6 C5 118.870 1.94 +MRA C1 C6 C7 120.159 1.50 +MRA C5 C6 C7 120.970 1.50 +MRA C6 C7 C8 180.000 3.00 +MRA C7 C8 H8 180.000 3.00 +MRA C3 N1 C9 126.535 3.00 +MRA C3 N1 HN1 116.733 3.00 +MRA C9 N1 HN1 116.733 3.00 +MRA N1 C9 C14 120.062 3.00 +MRA N1 C9 C10 120.280 1.50 +MRA C14 C9 C10 119.658 3.00 +MRA C9 C10 C15 121.607 3.00 +MRA C9 C10 C11 118.559 2.03 +MRA C15 C10 C11 119.833 3.00 +MRA C10 C11 C12 120.505 1.50 +MRA C10 C11 H11 119.618 1.50 +MRA C12 C11 H11 119.877 1.50 +MRA C11 C12 C13 118.713 1.50 +MRA C11 C12 H12 120.849 1.50 +MRA C13 C12 H12 120.438 1.50 +MRA C12 C13 C14 121.449 1.50 +MRA C12 C13 F2 120.418 1.50 +MRA C14 C13 F2 118.132 1.50 +MRA C9 C14 C13 121.115 1.50 +MRA C9 C14 F1 119.339 1.93 +MRA C13 C14 F1 119.547 1.50 +MRA C10 C15 O1 120.684 1.80 +MRA C10 C15 N2 115.768 2.16 +MRA O1 C15 N2 123.548 1.86 +MRA C15 N2 O2 118.703 1.50 +MRA C15 N2 HN2 122.313 1.50 +MRA O2 N2 HN2 118.984 3.00 +MRA N2 O2 C16 110.147 1.50 +MRA O2 C16 C17 113.334 2.60 +MRA O2 C16 H161 109.241 1.50 +MRA O2 C16 H162 109.241 1.50 +MRA C17 C16 H161 109.663 1.50 +MRA C17 C16 H162 109.663 1.50 +MRA H161 C16 H162 107.814 1.50 +MRA C16 C17 O3 112.302 3.00 +MRA C16 C17 H171 109.663 1.50 +MRA C16 C17 H172 109.663 1.50 +MRA O3 C17 H171 109.097 1.50 +MRA O3 C17 H172 109.097 1.50 +MRA H171 C17 H172 108.164 2.89 +MRA C17 O3 HO3 109.026 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -186,87 +231,106 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MRA const_22 C6 C1 C2 F3 180.000 10.0 2 -MRA const_42 C2 C1 C6 C7 180.000 10.0 2 -MRA const_19 C15 C10 C11 C12 180.000 10.0 2 -MRA sp2_sp2_10 C9 C10 C15 O1 0.000 5.0 2 -MRA const_13 C10 C11 C12 C13 0.000 10.0 2 -MRA const_10 C11 C12 C13 F2 180.000 10.0 2 -MRA const_sp2_sp2_8 F2 C13 C14 F1 0.000 5.0 2 -MRA sp2_sp2_15 O1 C15 N2 O2 0.000 5.0 2 -MRA const_28 F3 C2 C3 N1 0.000 10.0 2 -MRA sp3_sp3_1 C17 C16 O2 N2 180.000 10.0 3 -MRA sp3_sp3_4 O2 C16 C17 O3 180.000 10.0 3 -MRA sp3_sp3_13 C16 C17 O3 HO3 180.000 10.0 3 -MRA const_31 N1 C3 C4 C5 180.000 10.0 2 -MRA sp2_sp2_1 C2 C3 N1 C9 180.000 5.0 2 -MRA const_33 C3 C4 C5 C6 0.000 10.0 2 -MRA const_38 C4 C5 C6 C7 180.000 10.0 2 -MRA other_tor_1 C8 C7 C6 C1 90.000 10.0 1 -MRA other_tor_3 C6 C7 C8 H8 180.000 10.0 1 -MRA sp2_sp2_5 C14 C9 N1 C3 180.000 5.0 2 -MRA const_48 C15 C10 C9 N1 0.000 10.0 2 -MRA const_sp2_sp2_4 F1 C14 C9 N1 0.000 5.0 2 +MRA const_0 C6 C1 C2 F3 180.000 0.0 1 +MRA const_1 C2 C1 C6 C7 180.000 0.0 1 +MRA const_2 C15 C10 C11 C12 180.000 0.0 1 +MRA sp2_sp2_1 C9 C10 C15 O1 0.000 5.0 2 +MRA const_3 C10 C11 C12 C13 0.000 0.0 1 +MRA const_4 C11 C12 C13 F2 180.000 0.0 1 +MRA const_5 F2 C13 C14 F1 0.000 0.0 1 +MRA sp2_sp2_2 O1 C15 N2 O2 0.000 5.0 2 +MRA const_6 F3 C2 C3 N1 0.000 0.0 1 +MRA sp3_sp3_1 C17 C16 O2 N2 180.000 10.0 3 +MRA sp3_sp3_2 O2 C16 C17 O3 180.000 10.0 3 +MRA sp3_sp3_3 C16 C17 O3 HO3 180.000 10.0 3 +MRA const_7 N1 C3 C4 C5 180.000 0.0 1 +MRA sp2_sp2_3 C2 C3 N1 C9 180.000 5.0 2 +MRA const_8 C3 C4 C5 C6 0.000 0.0 1 +MRA const_9 C4 C5 C6 C7 180.000 0.0 1 +MRA sp2_sp2_4 C14 C9 N1 C3 180.000 5.0 2 +MRA const_10 C15 C10 C9 N1 0.000 0.0 1 +MRA const_11 F1 C14 C9 N1 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -MRA plan-1 C1 0.020 -MRA plan-1 C2 0.020 -MRA plan-1 C3 0.020 -MRA plan-1 C4 0.020 -MRA plan-1 C5 0.020 -MRA plan-1 C6 0.020 -MRA plan-1 C7 0.020 -MRA plan-1 F3 0.020 -MRA plan-1 H1 0.020 -MRA plan-1 H4 0.020 -MRA plan-1 H5 0.020 -MRA plan-1 N1 0.020 -MRA plan-2 C10 0.020 -MRA plan-2 C11 0.020 -MRA plan-2 C12 0.020 -MRA plan-2 C13 0.020 -MRA plan-2 C14 0.020 -MRA plan-2 C15 0.020 -MRA plan-2 C9 0.020 -MRA plan-2 F1 0.020 -MRA plan-2 F2 0.020 -MRA plan-2 H11 0.020 -MRA plan-2 H12 0.020 -MRA plan-2 N1 0.020 -MRA plan-3 C3 0.020 -MRA plan-3 C9 0.020 -MRA plan-3 HN1 0.020 -MRA plan-3 N1 0.020 -MRA plan-4 C10 0.020 -MRA plan-4 C15 0.020 -MRA plan-4 N2 0.020 -MRA plan-4 O1 0.020 -MRA plan-5 C15 0.020 -MRA plan-5 HN2 0.020 -MRA plan-5 N2 0.020 -MRA plan-5 O2 0.020 +MRA plan-1 C1 0.020 +MRA plan-1 C2 0.020 +MRA plan-1 C3 0.020 +MRA plan-1 C4 0.020 +MRA plan-1 C5 0.020 +MRA plan-1 C6 0.020 +MRA plan-1 C7 0.020 +MRA plan-1 F3 0.020 +MRA plan-1 H1 0.020 +MRA plan-1 H4 0.020 +MRA plan-1 H5 0.020 +MRA plan-1 N1 0.020 +MRA plan-2 C10 0.020 +MRA plan-2 C11 0.020 +MRA plan-2 C12 0.020 +MRA plan-2 C13 0.020 +MRA plan-2 C14 0.020 +MRA plan-2 C15 0.020 +MRA plan-2 C9 0.020 +MRA plan-2 F1 0.020 +MRA plan-2 F2 0.020 +MRA plan-2 H11 0.020 +MRA plan-2 H12 0.020 +MRA plan-2 N1 0.020 +MRA plan-3 C3 0.020 +MRA plan-3 C9 0.020 +MRA plan-3 HN1 0.020 +MRA plan-3 N1 0.020 +MRA plan-4 C10 0.020 +MRA plan-4 C15 0.020 +MRA plan-4 N2 0.020 +MRA plan-4 O1 0.020 +MRA plan-5 C15 0.020 +MRA plan-5 HN2 0.020 +MRA plan-5 N2 0.020 +MRA plan-5 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MRA ring-1 C1 YES +MRA ring-1 C2 YES +MRA ring-1 C3 YES +MRA ring-1 C4 YES +MRA ring-1 C5 YES +MRA ring-1 C6 YES +MRA ring-2 C9 YES +MRA ring-2 C10 YES +MRA ring-2 C11 YES +MRA ring-2 C12 YES +MRA ring-2 C13 YES +MRA ring-2 C14 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -MRA SMILES ACDLabs 10.04 O=C(NOCCO)c1c(c(F)c(F)cc1)Nc2ccc(C#C)cc2F -MRA SMILES_CANONICAL CACTVS 3.341 OCCONC(=O)c1ccc(F)c(F)c1Nc2ccc(cc2F)C#C -MRA SMILES CACTVS 3.341 OCCONC(=O)c1ccc(F)c(F)c1Nc2ccc(cc2F)C#C -MRA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C#Cc1ccc(c(c1)F)Nc2c(ccc(c2F)F)C(=O)NOCCO -MRA SMILES "OpenEye OEToolkits" 1.5.0 C#Cc1ccc(c(c1)F)Nc2c(ccc(c2F)F)C(=O)NOCCO -MRA InChI InChI 1.03 InChI=1S/C17H13F3N2O3/c1-2-10-3-6-14(13(19)9-10)21-16-11(4-5-12(18)15(16)20)17(24)22-25-8-7-23/h1,3-6,9,21,23H,7-8H2,(H,22,24) -MRA InChIKey InChI 1.03 AMNKRBRQQAMACZ-UHFFFAOYSA-N +MRA SMILES ACDLabs 10.04 "O=C(NOCCO)c1c(c(F)c(F)cc1)Nc2ccc(C#C)cc2F" +MRA SMILES_CANONICAL CACTVS 3.341 "OCCONC(=O)c1ccc(F)c(F)c1Nc2ccc(cc2F)C#C" +MRA SMILES CACTVS 3.341 "OCCONC(=O)c1ccc(F)c(F)c1Nc2ccc(cc2F)C#C" +MRA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C#Cc1ccc(c(c1)F)Nc2c(ccc(c2F)F)C(=O)NOCCO" +MRA SMILES "OpenEye OEToolkits" 1.5.0 "C#Cc1ccc(c(c1)F)Nc2c(ccc(c2F)F)C(=O)NOCCO" +MRA InChI InChI 1.03 "InChI=1S/C17H13F3N2O3/c1-2-10-3-6-14(13(19)9-10)21-16-11(4-5-12(18)15(16)20)17(24)22-25-8-7-23/h1,3-6,9,21,23H,7-8H2,(H,22,24)" +MRA InChIKey InChI 1.03 AMNKRBRQQAMACZ-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MRA acedrg 243 "dictionary generator" -MRA acedrg_database 11 "data source" -MRA rdkit 2017.03.2 "Chemoinformatics tool" -MRA refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MRA acedrg 326 "dictionary generator" +MRA acedrg_database 12 "data source" +MRA rdkit 2023.03.3 "Chemoinformatics tool" +MRA servalcat 0.4.120 'optimization tool' diff --git a/m/MS4.cif b/m/MS4.cif index f9957d67b..36fd9f414 100644 --- a/m/MS4.cif +++ b/m/MS4.cif @@ -13,101 +13,145 @@ data_comp_MS4 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MS4 S2 S S3 0 -17.638 10.508 -15.870 -MS4 O1 O O 0 -16.877 9.725 -14.971 -MS4 O2 O O 0 -17.867 10.033 -17.182 -MS4 O3 O O2 0 -16.842 11.897 -16.059 -MS4 N1 N NT2 0 -19.041 10.891 -15.199 -MS4 N3 N NRD5 0 -15.908 15.400 -6.024 -MS4 N4 N NRD5 0 -14.999 14.450 -7.857 -MS4 N5 N NT 0 -14.801 15.800 -7.871 -MS4 N6 N NSP 0 -18.514 17.951 -14.049 -MS4 C1 C CR15 0 -15.660 14.276 -6.734 -MS4 C2 C CR15 0 -15.360 16.346 -6.763 -MS4 C3 C CR6 0 -15.052 16.749 -10.117 -MS4 C4 C CR16 0 -15.711 17.968 -10.178 -MS4 C5 C CR16 0 -16.582 18.250 -11.200 -MS4 C6 C CR6 0 -16.821 17.297 -12.199 -MS4 C7 C CR6 0 -16.169 16.041 -12.167 -MS4 C8 C CR16 0 -15.293 15.798 -11.109 -MS4 C9 C CSP 0 -17.750 17.653 -13.245 -MS4 CL CL CL 0 -15.977 14.510 -17.135 -MS4 C12 C CR16 0 -16.109 15.195 -14.536 -MS4 C13 C CR6 0 -16.284 14.174 -15.460 -MS4 C14 C CR6 0 -16.700 12.897 -15.073 -MS4 C15 C CR16 0 -16.926 12.665 -13.715 -MS4 C16 C CR16 0 -16.759 13.688 -12.794 -MS4 CAO C CH2 0 -14.097 16.443 -8.977 -MS4 CAV C CR6 0 -16.359 14.968 -13.177 -MS4 H11N H H 0 -19.496 11.464 -15.662 -MS4 H12N H H 0 -19.485 10.199 -14.923 -MS4 H1 H H 0 -15.938 13.428 -6.445 -MS4 H2 H H 0 -15.356 17.258 -6.550 -MS4 H4 H H 0 -15.555 18.614 -9.509 -MS4 H5 H H 0 -17.017 19.085 -11.226 -MS4 H8 H H 0 -14.848 14.966 -11.067 -MS4 H12 H H 0 -15.837 16.048 -14.826 -MS4 H15 H H 0 -17.202 11.821 -13.421 -MS4 H16 H H 0 -16.923 13.511 -11.880 -MS4 HAO1 H H 0 -13.386 15.852 -9.296 -MS4 HAO2 H H 0 -13.687 17.273 -8.662 +MS4 S2 S2 S S3 0 -17.519 10.342 -15.820 +MS4 O1 O1 O O 0 -16.507 9.770 -15.017 +MS4 O2 O2 O O 0 -17.742 9.857 -17.128 +MS4 O3 O3 O O 0 -17.145 11.895 -16.033 +MS4 N1 N1 N N32 0 -18.907 10.312 -15.020 +MS4 N3 N3 N N20 0 -15.990 15.504 -6.000 +MS4 N4 N4 N N20 0 -15.016 14.489 -7.744 +MS4 N5 N5 N NH0 0 -14.868 15.838 -7.827 +MS4 N6 N6 N NSP 0 -18.387 18.020 -14.132 +MS4 C1 C1 C CR15 0 -15.696 14.351 -6.628 +MS4 C2 C2 C CR15 0 -15.452 16.413 -6.787 +MS4 C3 C3 C CR6 0 -15.076 16.766 -10.112 +MS4 C4 C4 C CR16 0 -15.654 18.017 -10.235 +MS4 C5 C5 C CR16 0 -16.487 18.304 -11.284 +MS4 C6 C6 C CR6 0 -16.745 17.340 -12.259 +MS4 C7 C7 C CR6 0 -16.232 16.030 -12.131 +MS4 C8 C8 C CR16 0 -15.355 15.799 -11.071 +MS4 C9 C9 C CSP 0 -17.660 17.719 -13.303 +MS4 CL CL CL CL 0 -16.502 14.527 -17.128 +MS4 C12 C12 C CR16 0 -16.400 15.198 -14.522 +MS4 C13 C13 C CR6 0 -16.612 14.175 -15.431 +MS4 C14 C14 C CR6 0 -16.926 12.883 -15.013 +MS4 C15 C15 C CR16 0 -17.006 12.632 -13.649 +MS4 C16 C16 C CR16 0 -16.783 13.654 -12.744 +MS4 CAO CAO C CH2 0 -14.152 16.449 -8.946 +MS4 CAV CAV C CR6 0 -16.432 14.947 -13.144 +MS4 H11N H11N H H 0 -19.558 10.650 -15.464 +MS4 H12N H12N H H 0 -19.075 9.548 -14.668 +MS4 H1 H1 H H 0 -15.957 13.509 -6.295 +MS4 H2 H2 H H 0 -15.476 17.341 -6.635 +MS4 H4 H4 H H 0 -15.469 18.681 -9.590 +MS4 H5 H5 H H 0 -16.873 19.164 -11.355 +MS4 H8 H8 H H 0 -14.962 14.947 -10.983 +MS4 H12 H12 H H 0 -16.170 16.052 -14.836 +MS4 H15 H15 H H 0 -17.215 11.774 -13.338 +MS4 H16 H16 H H 0 -16.840 13.457 -11.822 +MS4 HAO1 HAO1 H H 0 -13.448 15.838 -9.246 +MS4 HAO2 HAO2 H H 0 -13.722 17.274 -8.637 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MS4 S2 S(OC[6a])(NHH)(O)2 +MS4 O1 O(SNOO) +MS4 O2 O(SNOO) +MS4 O3 O(C[6a]C[6a]2)(SNOO) +MS4 N1 N(SO3)(H)2 +MS4 N3 N[5a](C[5a]N[5a]H)2{1|C<4>} +MS4 N4 N[5a](C[5a]N[5a]H)(N[5a]C[5a]C){1|H<1>} +MS4 N5 N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]HH){1|H<1>} +MS4 N6 N(CC[6a]) +MS4 C1 C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|C<4>,1|H<1>} +MS4 C2 C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H){1|H<1>} +MS4 C3 C[6a](C[6a]C[6a]H)2(CN[5a]HH){1|H<1>,2|C<3>} +MS4 C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +MS4 C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<4>,2|C<3>} +MS4 C6 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CN){2|H<1>,3|C<3>} +MS4 C7 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>} +MS4 C8 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){1|C<2>,1|H<1>,3|C<3>} +MS4 C9 C(C[6a]C[6a]2)(N) +MS4 CL Cl(C[6a]C[6a]2) +MS4 C12 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]2)(H){1|H<1>,1|O<2>,3|C<3>} +MS4 C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(Cl){1|H<1>,2|C<3>} +MS4 C14 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(OS){1|C<3>,2|H<1>} +MS4 C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|Cl<1>,2|C<3>} +MS4 C16 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +MS4 CAO C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2 +MS4 CAV C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|Cl<1>,1|C<2>,2|H<1>,3|C<3>} +MS4 H11N H(NHS) +MS4 H12N H(NHS) +MS4 H1 H(C[5a]N[5a]2) +MS4 H2 H(C[5a]N[5a]2) +MS4 H4 H(C[6a]C[6a]2) +MS4 H5 H(C[6a]C[6a]2) +MS4 H8 H(C[6a]C[6a]2) +MS4 H12 H(C[6a]C[6a]2) +MS4 H15 H(C[6a]C[6a]2) +MS4 H16 H(C[6a]C[6a]2) +MS4 HAO1 H(CC[6a]N[5a]H) +MS4 HAO2 H(CC[6a]N[5a]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MS4 S2 O1 DOUBLE n 1.414 0.0100 1.414 0.0100 -MS4 S2 O2 DOUBLE n 1.414 0.0100 1.414 0.0100 -MS4 S2 O3 SINGLE n 1.597 0.0200 1.597 0.0200 -MS4 S2 N1 SINGLE n 1.601 0.0186 1.601 0.0186 -MS4 O3 C14 SINGLE n 1.405 0.0100 1.405 0.0100 -MS4 N3 C1 SINGLE y 1.346 0.0118 1.346 0.0118 -MS4 N3 C2 DOUBLE y 1.317 0.0100 1.317 0.0100 -MS4 N4 N5 SINGLE y 1.369 0.0100 1.369 0.0100 -MS4 N4 C1 DOUBLE y 1.314 0.0100 1.314 0.0100 -MS4 N5 C2 SINGLE y 1.364 0.0162 1.364 0.0162 -MS4 N5 CAO SINGLE n 1.460 0.0129 1.460 0.0129 -MS4 N6 C9 TRIPLE n 1.149 0.0200 1.149 0.0200 -MS4 C3 C4 DOUBLE y 1.384 0.0100 1.384 0.0100 -MS4 C3 C8 SINGLE y 1.391 0.0100 1.391 0.0100 -MS4 C3 CAO SINGLE n 1.519 0.0100 1.519 0.0100 -MS4 C4 C5 SINGLE y 1.369 0.0100 1.369 0.0100 -MS4 C5 C6 DOUBLE y 1.398 0.0100 1.398 0.0100 -MS4 C6 C7 SINGLE y 1.409 0.0108 1.409 0.0108 -MS4 C6 C9 SINGLE n 1.442 0.0100 1.442 0.0100 -MS4 C7 C8 DOUBLE y 1.391 0.0100 1.391 0.0100 -MS4 C7 CAV SINGLE n 1.484 0.0100 1.484 0.0100 -MS4 CL C13 SINGLE n 1.735 0.0100 1.735 0.0100 -MS4 C12 C13 DOUBLE y 1.385 0.0100 1.385 0.0100 -MS4 C12 CAV SINGLE y 1.395 0.0132 1.395 0.0132 -MS4 C13 C14 SINGLE y 1.392 0.0100 1.392 0.0100 -MS4 C14 C15 DOUBLE y 1.388 0.0104 1.388 0.0104 -MS4 C15 C16 SINGLE y 1.383 0.0100 1.383 0.0100 -MS4 C16 CAV DOUBLE y 1.392 0.0100 1.392 0.0100 -MS4 N1 H11N SINGLE n 1.036 0.0160 0.867 0.0200 -MS4 N1 H12N SINGLE n 1.036 0.0160 0.867 0.0200 -MS4 C1 H1 SINGLE n 1.082 0.0130 0.938 0.0200 -MS4 C2 H2 SINGLE n 1.082 0.0130 0.937 0.0200 -MS4 C4 H4 SINGLE n 1.082 0.0130 0.943 0.0173 -MS4 C5 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -MS4 C8 H8 SINGLE n 1.082 0.0130 0.944 0.0200 -MS4 C12 H12 SINGLE n 1.082 0.0130 0.941 0.0106 -MS4 C15 H15 SINGLE n 1.082 0.0130 0.937 0.0135 -MS4 C16 H16 SINGLE n 1.082 0.0130 0.945 0.0186 -MS4 CAO HAO1 SINGLE n 1.089 0.0100 0.978 0.0118 -MS4 CAO HAO2 SINGLE n 1.089 0.0100 0.978 0.0118 +MS4 S2 O1 DOUBLE n 1.413 0.0100 1.413 0.0100 +MS4 S2 O2 DOUBLE n 1.413 0.0100 1.413 0.0100 +MS4 S2 O3 SINGLE n 1.597 0.0200 1.597 0.0200 +MS4 S2 N1 SINGLE n 1.601 0.0173 1.601 0.0173 +MS4 O3 C14 SINGLE n 1.424 0.0142 1.424 0.0142 +MS4 N3 C1 SINGLE y 1.347 0.0119 1.347 0.0119 +MS4 N3 C2 DOUBLE y 1.318 0.0100 1.318 0.0100 +MS4 N4 N5 SINGLE y 1.359 0.0100 1.359 0.0100 +MS4 N4 C1 DOUBLE y 1.314 0.0100 1.314 0.0100 +MS4 N5 C2 SINGLE y 1.323 0.0100 1.323 0.0100 +MS4 N5 CAO SINGLE n 1.462 0.0100 1.462 0.0100 +MS4 N6 C9 TRIPLE n 1.143 0.0104 1.143 0.0104 +MS4 C3 C4 DOUBLE y 1.384 0.0100 1.384 0.0100 +MS4 C3 C8 SINGLE y 1.386 0.0200 1.386 0.0200 +MS4 C3 CAO SINGLE n 1.519 0.0100 1.519 0.0100 +MS4 C4 C5 SINGLE y 1.372 0.0100 1.372 0.0100 +MS4 C5 C6 DOUBLE y 1.395 0.0100 1.395 0.0100 +MS4 C6 C7 SINGLE y 1.406 0.0100 1.406 0.0100 +MS4 C6 C9 SINGLE n 1.438 0.0106 1.438 0.0106 +MS4 C7 C8 DOUBLE y 1.390 0.0100 1.390 0.0100 +MS4 C7 CAV SINGLE n 1.485 0.0100 1.485 0.0100 +MS4 CL C13 SINGLE n 1.736 0.0100 1.736 0.0100 +MS4 C12 C13 DOUBLE y 1.385 0.0100 1.385 0.0100 +MS4 C12 CAV SINGLE y 1.395 0.0123 1.395 0.0123 +MS4 C13 C14 SINGLE y 1.395 0.0101 1.395 0.0101 +MS4 C14 C15 DOUBLE y 1.387 0.0100 1.387 0.0100 +MS4 C15 C16 SINGLE y 1.383 0.0100 1.383 0.0100 +MS4 C16 CAV DOUBLE y 1.393 0.0106 1.393 0.0106 +MS4 N1 H11N SINGLE n 1.018 0.0520 0.858 0.0200 +MS4 N1 H12N SINGLE n 1.018 0.0520 0.858 0.0200 +MS4 C1 H1 SINGLE n 1.085 0.0150 0.943 0.0200 +MS4 C2 H2 SINGLE n 1.085 0.0150 0.940 0.0200 +MS4 C4 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +MS4 C5 H5 SINGLE n 1.085 0.0150 0.946 0.0150 +MS4 C8 H8 SINGLE n 1.085 0.0150 0.943 0.0173 +MS4 C12 H12 SINGLE n 1.085 0.0150 0.939 0.0106 +MS4 C15 H15 SINGLE n 1.085 0.0150 0.937 0.0134 +MS4 C16 H16 SINGLE n 1.085 0.0150 0.945 0.0190 +MS4 CAO HAO1 SINGLE n 1.092 0.0100 0.979 0.0121 +MS4 CAO HAO2 SINGLE n 1.092 0.0100 0.979 0.0121 loop_ _chem_comp_angle.comp_id @@ -116,70 +160,70 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MS4 O1 S2 O2 119.897 1.50 -MS4 O1 S2 O3 106.358 2.60 -MS4 O1 S2 N1 109.712 1.50 -MS4 O2 S2 O3 106.358 2.60 -MS4 O2 S2 N1 109.712 1.50 -MS4 O3 S2 N1 104.512 2.36 -MS4 S2 O3 C14 119.564 1.78 -MS4 S2 N1 H11N 113.192 3.00 -MS4 S2 N1 H12N 113.192 3.00 -MS4 H11N N1 H12N 115.347 3.00 -MS4 C1 N3 C2 102.344 1.50 -MS4 N5 N4 C1 104.747 1.50 -MS4 N4 N5 C2 111.346 1.50 -MS4 N4 N5 CAO 118.244 2.18 -MS4 C2 N5 CAO 124.795 3.00 -MS4 N3 C1 N4 115.547 1.50 -MS4 N3 C1 H1 122.363 1.50 -MS4 N4 C1 H1 122.090 1.50 -MS4 N3 C2 N5 111.544 1.94 -MS4 N3 C2 H2 124.342 1.50 -MS4 N5 C2 H2 124.115 2.19 -MS4 C4 C3 C8 118.611 1.50 -MS4 C4 C3 CAO 120.685 1.50 -MS4 C8 C3 CAO 120.704 1.50 -MS4 C3 C4 C5 120.816 1.50 -MS4 C3 C4 H4 119.614 1.50 -MS4 C5 C4 H4 119.576 1.50 -MS4 C4 C5 C6 119.917 1.50 -MS4 C4 C5 H5 119.771 1.50 -MS4 C6 C5 H5 120.312 1.50 -MS4 C5 C6 C7 121.212 1.50 -MS4 C5 C6 C9 117.701 1.50 -MS4 C7 C6 C9 121.087 1.50 -MS4 C6 C7 C8 117.955 1.50 -MS4 C6 C7 CAV 123.012 1.76 -MS4 C8 C7 CAV 119.033 1.50 -MS4 C3 C8 C7 121.484 1.50 -MS4 C3 C8 H8 119.547 1.50 -MS4 C7 C8 H8 118.969 1.50 -MS4 N6 C9 C6 177.968 1.50 -MS4 C13 C12 CAV 120.149 1.50 -MS4 C13 C12 H12 119.968 1.50 -MS4 CAV C12 H12 119.883 1.50 -MS4 CL C13 C12 118.871 1.50 -MS4 CL C13 C14 119.798 1.50 -MS4 C12 C13 C14 121.331 1.50 -MS4 O3 C14 C13 120.706 1.50 -MS4 O3 C14 C15 120.436 1.80 -MS4 C13 C14 C15 118.859 1.50 -MS4 C14 C15 C16 119.867 1.50 -MS4 C14 C15 H15 119.767 1.50 -MS4 C16 C15 H15 120.365 1.50 -MS4 C15 C16 CAV 121.678 1.50 -MS4 C15 C16 H16 119.018 1.50 -MS4 CAV C16 H16 119.304 1.50 -MS4 N5 CAO C3 111.971 2.43 -MS4 N5 CAO HAO1 109.096 1.50 -MS4 N5 CAO HAO2 109.096 1.50 -MS4 C3 CAO HAO1 109.138 1.50 -MS4 C3 CAO HAO2 109.138 1.50 -MS4 HAO1 CAO HAO2 107.929 1.50 -MS4 C7 CAV C12 120.744 1.52 -MS4 C7 CAV C16 121.141 1.50 -MS4 C12 CAV C16 118.116 1.50 +MS4 O1 S2 O2 120.547 1.50 +MS4 O1 S2 O3 106.024 3.00 +MS4 O1 S2 N1 109.314 1.50 +MS4 O2 S2 O3 106.024 3.00 +MS4 O2 S2 N1 109.314 1.50 +MS4 O3 S2 N1 105.582 3.00 +MS4 S2 O3 C14 121.464 1.83 +MS4 S2 N1 H11N 113.039 3.00 +MS4 S2 N1 H12N 113.039 3.00 +MS4 H11N N1 H12N 114.441 3.00 +MS4 C1 N3 C2 103.417 1.50 +MS4 N5 N4 C1 101.992 1.50 +MS4 N4 N5 C2 109.133 1.50 +MS4 N4 N5 CAO 121.206 1.50 +MS4 C2 N5 CAO 129.660 1.50 +MS4 N3 C1 N4 115.097 1.50 +MS4 N3 C1 H1 122.551 1.50 +MS4 N4 C1 H1 122.352 1.50 +MS4 N3 C2 N5 110.361 1.50 +MS4 N3 C2 H2 125.052 1.50 +MS4 N5 C2 H2 124.587 1.50 +MS4 C4 C3 C8 118.618 1.50 +MS4 C4 C3 CAO 120.680 1.62 +MS4 C8 C3 CAO 120.702 2.22 +MS4 C3 C4 C5 120.727 1.50 +MS4 C3 C4 H4 119.653 1.50 +MS4 C5 C4 H4 119.620 1.50 +MS4 C4 C5 C6 120.007 1.50 +MS4 C4 C5 H5 119.884 1.50 +MS4 C6 C5 H5 120.109 1.50 +MS4 C5 C6 C7 120.973 1.50 +MS4 C5 C6 C9 117.954 1.50 +MS4 C7 C6 C9 121.073 1.50 +MS4 C6 C7 C8 118.279 1.50 +MS4 C6 C7 CAV 122.278 1.57 +MS4 C8 C7 CAV 119.443 1.50 +MS4 C3 C8 C7 121.396 1.50 +MS4 C3 C8 H8 119.561 1.50 +MS4 C7 C8 H8 119.043 1.50 +MS4 N6 C9 C6 180.000 3.00 +MS4 C13 C12 CAV 119.821 1.50 +MS4 C13 C12 H12 120.039 1.50 +MS4 CAV C12 H12 120.139 1.50 +MS4 CL C13 C12 119.131 1.50 +MS4 CL C13 C14 119.938 1.50 +MS4 C12 C13 C14 120.931 1.50 +MS4 O3 C14 C13 119.905 1.50 +MS4 O3 C14 C15 119.781 3.00 +MS4 C13 C14 C15 120.314 1.50 +MS4 C14 C15 C16 119.487 1.50 +MS4 C14 C15 H15 120.177 2.00 +MS4 C16 C15 H15 120.336 1.50 +MS4 C15 C16 CAV 121.330 1.50 +MS4 C15 C16 H16 119.208 1.50 +MS4 CAV C16 H16 119.469 1.50 +MS4 N5 CAO C3 112.149 1.50 +MS4 N5 CAO HAO1 109.011 1.50 +MS4 N5 CAO HAO2 109.011 1.50 +MS4 C3 CAO HAO1 109.157 1.50 +MS4 C3 CAO HAO2 109.157 1.50 +MS4 HAO1 CAO HAO2 107.955 1.50 +MS4 C7 CAV C12 120.736 2.79 +MS4 C7 CAV C16 121.155 1.50 +MS4 C12 CAV C16 118.109 1.50 loop_ _chem_comp_tor.comp_id @@ -191,30 +235,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MS4 sp3_sp3_1 O1 S2 O3 C14 90.000 10.0 3 -MS4 sp3_sp3_4 H11N N1 S2 O1 180.000 10.0 3 -MS4 const_33 CAO C3 C4 C5 180.000 10.0 2 -MS4 const_55 CAO C3 C8 C7 180.000 10.0 2 -MS4 sp2_sp3_8 C4 C3 CAO N5 -90.000 10.0 6 -MS4 const_35 C3 C4 C5 C6 0.000 10.0 2 -MS4 const_40 C4 C5 C6 C9 180.000 10.0 2 -MS4 const_45 C9 C6 C7 C8 180.000 10.0 2 -MS4 other_tor_1 N6 C9 C6 C5 90.000 10.0 1 -MS4 const_47 C6 C7 C8 C3 0.000 10.0 2 -MS4 sp2_sp2_3 C6 C7 CAV C12 180.000 5.0 2 -MS4 const_sp2_sp2_2 CAV C12 C13 CL 180.000 5.0 2 -MS4 const_58 C13 C12 CAV C7 180.000 10.0 2 -MS4 const_sp2_sp2_8 CL C13 C14 O3 0.000 5.0 2 -MS4 const_11 O3 C14 C15 C16 180.000 10.0 2 -MS4 const_13 C14 C15 C16 CAV 0.000 10.0 2 -MS4 const_18 C15 C16 CAV C7 180.000 10.0 2 -MS4 sp2_sp2_1 C13 C14 O3 S2 180.000 5.0 2 -MS4 const_51 N5 C2 N3 C1 0.000 10.0 2 -MS4 const_21 N4 C1 N3 C2 0.000 10.0 2 -MS4 const_26 C1 N4 N5 CAO 180.000 10.0 2 -MS4 const_23 N3 C1 N4 N5 0.000 10.0 2 -MS4 const_28 N3 C2 N5 CAO 180.000 10.0 2 -MS4 sp2_sp3_2 N4 N5 CAO C3 -90.000 10.0 6 +MS4 sp2_sp3_1 O1 S2 O3 C14 90.000 20.0 3 +MS4 sp3_sp3_1 H11N N1 S2 O1 180.000 10.0 3 +MS4 const_0 CAO C3 C4 C5 180.000 0.0 1 +MS4 const_1 CAO C3 C8 C7 180.000 0.0 1 +MS4 sp2_sp3_2 C4 C3 CAO N5 -90.000 20.0 6 +MS4 const_2 C3 C4 C5 C6 0.000 0.0 1 +MS4 const_3 C4 C5 C6 C9 180.000 0.0 1 +MS4 const_4 C9 C6 C7 C8 180.000 0.0 1 +MS4 const_5 C6 C7 C8 C3 0.000 0.0 1 +MS4 sp2_sp2_1 C6 C7 CAV C12 180.000 5.0 2 +MS4 const_6 CAV C12 C13 CL 180.000 0.0 1 +MS4 const_7 C13 C12 CAV C7 180.000 0.0 1 +MS4 const_8 CL C13 C14 O3 0.000 0.0 1 +MS4 const_9 O3 C14 C15 C16 180.000 0.0 1 +MS4 const_10 C14 C15 C16 CAV 0.000 0.0 1 +MS4 const_11 C15 C16 CAV C7 180.000 0.0 1 +MS4 sp2_sp2_2 C13 C14 O3 S2 180.000 5.0 2 +MS4 const_12 N5 C2 N3 C1 0.000 0.0 1 +MS4 const_13 N4 C1 N3 C2 0.000 0.0 1 +MS4 const_14 C1 N4 N5 CAO 180.000 0.0 1 +MS4 const_15 N3 C1 N4 N5 0.000 0.0 1 +MS4 const_16 N3 C2 N5 CAO 180.000 0.0 1 +MS4 sp2_sp3_3 N4 N5 CAO C3 -90.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -231,38 +274,61 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -MS4 plan-1 C1 0.020 -MS4 plan-1 C2 0.020 +MS4 plan-1 C1 0.020 +MS4 plan-1 C2 0.020 MS4 plan-1 CAO 0.020 -MS4 plan-1 H1 0.020 -MS4 plan-1 H2 0.020 -MS4 plan-1 N3 0.020 -MS4 plan-1 N4 0.020 -MS4 plan-1 N5 0.020 -MS4 plan-2 C3 0.020 -MS4 plan-2 C4 0.020 -MS4 plan-2 C5 0.020 -MS4 plan-2 C6 0.020 -MS4 plan-2 C7 0.020 -MS4 plan-2 C8 0.020 -MS4 plan-2 C9 0.020 +MS4 plan-1 H1 0.020 +MS4 plan-1 H2 0.020 +MS4 plan-1 N3 0.020 +MS4 plan-1 N4 0.020 +MS4 plan-1 N5 0.020 +MS4 plan-2 C3 0.020 +MS4 plan-2 C4 0.020 +MS4 plan-2 C5 0.020 +MS4 plan-2 C6 0.020 +MS4 plan-2 C7 0.020 +MS4 plan-2 C8 0.020 +MS4 plan-2 C9 0.020 MS4 plan-2 CAO 0.020 MS4 plan-2 CAV 0.020 -MS4 plan-2 H4 0.020 -MS4 plan-2 H5 0.020 -MS4 plan-2 H8 0.020 +MS4 plan-2 H4 0.020 +MS4 plan-2 H5 0.020 +MS4 plan-2 H8 0.020 MS4 plan-3 C12 0.020 MS4 plan-3 C13 0.020 MS4 plan-3 C14 0.020 MS4 plan-3 C15 0.020 MS4 plan-3 C16 0.020 -MS4 plan-3 C7 0.020 +MS4 plan-3 C7 0.020 MS4 plan-3 CAV 0.020 -MS4 plan-3 CL 0.020 +MS4 plan-3 CL 0.020 MS4 plan-3 H12 0.020 MS4 plan-3 H15 0.020 MS4 plan-3 H16 0.020 -MS4 plan-3 O3 0.020 +MS4 plan-3 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MS4 ring-1 N3 YES +MS4 ring-1 N4 YES +MS4 ring-1 N5 YES +MS4 ring-1 C1 YES +MS4 ring-1 C2 YES +MS4 ring-2 C3 YES +MS4 ring-2 C4 YES +MS4 ring-2 C5 YES +MS4 ring-2 C6 YES +MS4 ring-2 C7 YES +MS4 ring-2 C8 YES +MS4 ring-3 C12 YES +MS4 ring-3 C13 YES +MS4 ring-3 C14 YES +MS4 ring-3 C15 YES +MS4 ring-3 C16 YES +MS4 ring-3 CAV YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -270,20 +336,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -MS4 SMILES ACDLabs 10.04 O=S(=O)(Oc3ccc(c1cc(ccc1C#N)Cn2ncnc2)cc3Cl)N -MS4 SMILES_CANONICAL CACTVS 3.352 N[S](=O)(=O)Oc1ccc(cc1Cl)c2cc(Cn3cncn3)ccc2C#N -MS4 SMILES CACTVS 3.352 N[S](=O)(=O)Oc1ccc(cc1Cl)c2cc(Cn3cncn3)ccc2C#N -MS4 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 c1cc(c(cc1Cn2cncn2)c3ccc(c(c3)Cl)OS(=O)(=O)N)C#N -MS4 SMILES "OpenEye OEToolkits" 1.6.1 c1cc(c(cc1Cn2cncn2)c3ccc(c(c3)Cl)OS(=O)(=O)N)C#N -MS4 InChI InChI 1.03 InChI=1S/C16H12ClN5O3S/c17-15-6-12(3-4-16(15)25-26(19,23)24)14-5-11(1-2-13(14)7-18)8-22-10-20-9-21-22/h1-6,9-10H,8H2,(H2,19,23,24) -MS4 InChIKey InChI 1.03 ZUTFDMVDCHXOFA-UHFFFAOYSA-N +MS4 SMILES ACDLabs 10.04 "O=S(=O)(Oc3ccc(c1cc(ccc1C#N)Cn2ncnc2)cc3Cl)N" +MS4 SMILES_CANONICAL CACTVS 3.352 "N[S](=O)(=O)Oc1ccc(cc1Cl)c2cc(Cn3cncn3)ccc2C#N" +MS4 SMILES CACTVS 3.352 "N[S](=O)(=O)Oc1ccc(cc1Cl)c2cc(Cn3cncn3)ccc2C#N" +MS4 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cc(c(cc1Cn2cncn2)c3ccc(c(c3)Cl)OS(=O)(=O)N)C#N" +MS4 SMILES "OpenEye OEToolkits" 1.6.1 "c1cc(c(cc1Cn2cncn2)c3ccc(c(c3)Cl)OS(=O)(=O)N)C#N" +MS4 InChI InChI 1.03 "InChI=1S/C16H12ClN5O3S/c17-15-6-12(3-4-16(15)25-26(19,23)24)14-5-11(1-2-13(14)7-18)8-22-10-20-9-21-22/h1-6,9-10H,8H2,(H2,19,23,24)" +MS4 InChIKey InChI 1.03 ZUTFDMVDCHXOFA-UHFFFAOYSA-N loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MS4 acedrg 243 "dictionary generator" -MS4 acedrg_database 11 "data source" -MS4 rdkit 2017.03.2 "Chemoinformatics tool" -MS4 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MS4 acedrg 326 "dictionary generator" +MS4 acedrg_database 12 "data source" +MS4 rdkit 2023.03.3 "Chemoinformatics tool" +MS4 servalcat 0.4.120 'optimization tool' diff --git a/m/MSD.cif b/m/MSD.cif index c7b73e6c8..fd09d2bfa 100644 --- a/m/MSD.cif +++ b/m/MSD.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,121 +7,173 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MSD MSD 1-[2-(3-ACETYL-2-HYDROXY-6-METHOXY-PHENYL)-CYCLOPROPYL]-3-(5-CYANO-PYRIDIN-2-YL)-THIOUREA NON-POLYMER 45 27 . -# +MSD MSD "1-[2-(3-ACETYL-2-HYDROXY-6-METHOXY-PHENYL)-CYCLOPROPYL]-3-(5-CYANO-PYRIDIN-2-YL)-THIOUREA" NON-POLYMER 45 27 . + data_comp_MSD -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MSD C2 C CR6 0 -6.444 142.396 173.258 -MSD C3 C CR16 0 -7.717 142.957 173.399 -MSD N4 N NRD6 0 -8.695 142.794 172.502 -MSD C5 C CR6 0 -8.444 142.052 171.411 -MSD C6 C CR16 0 -7.207 141.448 171.177 -MSD C7 C CR16 0 -6.201 141.625 172.111 -MSD N8 N NH1 0 -9.500 141.904 170.495 -MSD C9 C C 0 -10.787 141.580 170.705 -MSD S10 S S1 0 -11.442 140.135 170.137 -MSD N11 N NH1 0 -11.466 142.499 171.413 -MSD C12 C CH1 0 -12.844 142.374 171.852 -MSD C13 C CH2 0 -13.449 143.561 172.549 -MSD C14 C CH1 0 -13.130 142.331 173.351 -MSD C15 C CR6 0 -12.017 142.249 174.348 -MSD C16 C CR6 0 -11.187 141.114 174.388 -MSD C18 C CR16 0 -10.147 141.024 175.304 -MSD C19 C CR16 0 -9.925 142.053 176.200 -MSD C20 C CR6 0 -10.721 143.209 176.216 -MSD C21 C CR6 0 -11.777 143.301 175.278 -MSD O22 O OH1 0 -12.560 144.433 175.296 -MSD C23 C C 0 -10.436 144.276 177.192 -MSD O24 O O 0 -10.351 145.436 176.816 -MSD C25 C CH3 0 -10.247 143.951 178.640 -MSD O41 O O2 0 -11.412 140.097 173.498 -MSD C42 C CSP 0 -5.448 142.623 174.273 -MSD N43 N NSP 0 -4.682 142.809 175.109 -MSD C44 C CH3 0 -11.732 138.808 174.019 -MSD HC3 H H 0 -7.896 143.477 174.160 -MSD HC6 H H 0 -7.059 140.931 170.399 -MSD HC7 H H 0 -5.354 141.228 171.978 -MSD HN8 H H 0 -9.277 142.045 169.673 -MSD H11N H H 0 -11.043 143.235 171.616 -MSD H12C H H 0 -13.448 141.848 171.277 -MSD H131 H H 0 -12.884 144.343 172.673 -MSD H132 H H 0 -14.386 143.757 172.376 -MSD H14C H H 0 -13.912 141.792 173.582 -MSD H18C H H 0 -9.596 140.259 175.318 -MSD H19C H H 0 -9.219 141.978 176.816 -MSD H22O H H 0 -13.097 144.575 175.954 -MSD H251 H H 0 -10.803 143.192 178.878 -MSD H252 H H 0 -10.498 144.715 179.181 -MSD H253 H H 0 -9.317 143.731 178.806 -MSD H441 H H 0 -12.407 138.894 174.713 -MSD H442 H H 0 -10.933 138.403 174.393 -MSD H443 H H 0 -12.074 138.248 173.304 +MSD C2 C2 C CR6 0 -6.635 143.033 173.119 +MSD C3 C3 C CR16 0 -8.005 143.192 173.335 +MSD N4 N4 N N20 0 -8.934 142.673 172.541 +MSD C5 C5 C CR6 0 -8.537 141.961 171.479 +MSD C6 C6 C CR16 0 -7.190 141.747 171.181 +MSD C7 C7 C CR16 0 -6.236 142.292 172.014 +MSD N8 N8 N NH1 0 -9.568 141.429 170.668 +MSD C9 C9 C C 0 -10.959 141.504 170.702 +MSD S10 S10 S S1 0 -11.837 140.545 169.628 +MSD N11 N11 N NH1 0 -11.502 142.391 171.555 +MSD C12 C12 C CH1 0 -12.886 142.532 171.984 +MSD C13 C13 C CH2 0 -13.347 143.769 172.691 +MSD C14 C14 C CH1 0 -13.176 142.510 173.496 +MSD C15 C15 C CR6 0 -12.092 142.227 174.487 +MSD C16 C16 C CR6 0 -11.503 140.950 174.529 +MSD C18 C18 C CR16 0 -10.498 140.674 175.455 +MSD C19 C19 C CR16 0 -10.084 141.644 176.342 +MSD C20 C20 C CR6 0 -10.633 142.935 176.373 +MSD C21 C21 C CR6 0 -11.658 143.218 175.429 +MSD O22 O22 O OH1 0 -12.272 144.434 175.366 +MSD C23 C23 C C 0 -10.185 144.011 177.347 +MSD O24 O24 O O 0 -10.704 145.119 177.302 +MSD C25 C25 C CH3 0 -9.119 143.809 178.386 +MSD O41 O41 O O 0 -12.014 140.075 173.592 +MSD C42 C42 C CSP 0 -5.683 143.623 174.020 +MSD N43 N43 N NSP 0 -4.928 144.093 174.738 +MSD C44 C44 C CH3 0 -11.560 138.721 173.468 +MSD HC3 HC3 H H 0 -8.290 143.690 174.078 +MSD HC6 HC6 H H 0 -6.938 141.241 170.428 +MSD HC7 HC7 H H 0 -5.319 142.158 171.829 +MSD HN8 HN8 H H 0 -9.271 140.948 169.992 +MSD H11N H11N H H 0 -10.967 142.995 171.889 +MSD H12C H12C H H 0 -13.557 142.086 171.417 +MSD H131 H131 H H 0 -14.256 144.076 172.519 +MSD H132 H132 H H 0 -12.696 144.483 172.812 +MSD H14C H14C H H 0 -14.022 142.066 173.717 +MSD H18C H18C H H 0 -10.091 139.825 175.483 +MSD H19C H19C H H 0 -9.405 141.422 176.952 +MSD H22O H22O H H 0 -12.008 145.020 175.928 +MSD H251 H251 H H 0 -9.267 144.424 179.124 +MSD H252 H252 H H 0 -8.248 143.984 177.994 +MSD H253 H253 H H 0 -9.141 142.902 178.728 +MSD H441 H441 H H 0 -12.052 138.282 172.755 +MSD H442 H442 H H 0 -11.713 138.248 174.303 +MSD H443 H443 H H 0 -10.612 138.712 173.257 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MSD C2 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN){1|C<3>,1|H<1>} +MSD C3 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +MSD N4 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<2>,1|C<3>,1|H<1>} +MSD C5 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NCH){1|C<3>,2|H<1>} +MSD C6 C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(H){1|C<2>,1|C<3>} +MSD C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>} +MSD N8 N(C[6a]C[6a]N[6a])(CNS)(H) +MSD C9 C(NC[6a]H)(NC[3]H)(S) +MSD S10 S(CNN) +MSD N11 N(C[3]C[3]2H)(CNS)(H) +MSD C12 C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(NCH)(H){2|C<3>} +MSD C13 C[3](C[3]C[6a]C[3]H)(C[3]C[3]HN)(H)2{2|C<3>} +MSD C14 C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HN)(H){2|C<3>,2|O<2>} +MSD C15 C[6a](C[6a]C[6a]O)2(C[3]C[3]2H){1|N<3>,2|C<3>,4|H<1>} +MSD C16 C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(OC){1|C<3>,1|O<2>,2|C<4>,2|H<1>} +MSD C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<4>,2|C<3>} +MSD C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|O<2>} +MSD C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCO){1|C<3>,1|C<4>,1|H<1>} +MSD C21 C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]C)(OH){1|C<3>,1|O<2>,2|C<4>,2|H<1>} +MSD O22 O(C[6a]C[6a]2)(H) +MSD C23 C(C[6a]C[6a]2)(CH3)(O) +MSD O24 O(CC[6a]C) +MSD C25 C(CC[6a]O)(H)3 +MSD O41 O(C[6a]C[6a]2)(CH3) +MSD C42 C(C[6a]C[6a]2)(N) +MSD N43 N(CC[6a]) +MSD C44 C(OC[6a])(H)3 +MSD HC3 H(C[6a]C[6a]N[6a]) +MSD HC6 H(C[6a]C[6a]2) +MSD HC7 H(C[6a]C[6a]2) +MSD HN8 H(NC[6a]C) +MSD H11N H(NC[3]C) +MSD H12C H(C[3]C[3]2N) +MSD H131 H(C[3]C[3]2H) +MSD H132 H(C[3]C[3]2H) +MSD H14C H(C[3]C[6a]C[3]2) +MSD H18C H(C[6a]C[6a]2) +MSD H19C H(C[6a]C[6a]2) +MSD H22O H(OC[6a]) +MSD H251 H(CCHH) +MSD H252 H(CCHH) +MSD H253 H(CCHH) +MSD H441 H(CHHO) +MSD H442 H(CHHO) +MSD H443 H(CHHO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MSD C2 C3 DOUBLE y 1.395 0.0100 1.395 0.0100 -MSD C2 C7 SINGLE y 1.399 0.0124 1.399 0.0124 -MSD C2 C42 SINGLE n 1.440 0.0102 1.440 0.0102 -MSD C3 N4 SINGLE y 1.333 0.0100 1.333 0.0100 -MSD N4 C5 DOUBLE y 1.337 0.0100 1.337 0.0100 -MSD C5 C6 SINGLE y 1.393 0.0105 1.393 0.0105 -MSD C5 N8 SINGLE n 1.405 0.0100 1.405 0.0100 -MSD C6 C7 DOUBLE y 1.381 0.0100 1.381 0.0100 -MSD N8 C9 SINGLE n 1.342 0.0100 1.342 0.0100 -MSD C9 S10 DOUBLE n 1.682 0.0143 1.682 0.0143 -MSD C9 N11 SINGLE n 1.332 0.0148 1.332 0.0148 -MSD N11 C12 SINGLE n 1.443 0.0200 1.443 0.0200 -MSD C12 C13 SINGLE n 1.506 0.0108 1.506 0.0108 -MSD C12 C14 SINGLE n 1.514 0.0184 1.514 0.0184 -MSD C13 C14 SINGLE n 1.502 0.0110 1.502 0.0110 -MSD C14 C15 SINGLE n 1.492 0.0100 1.492 0.0100 -MSD C15 C16 DOUBLE y 1.399 0.0100 1.399 0.0100 -MSD C15 C21 SINGLE y 1.409 0.0139 1.409 0.0139 -MSD C16 C18 SINGLE y 1.385 0.0100 1.385 0.0100 -MSD C16 O41 SINGLE n 1.368 0.0100 1.368 0.0100 -MSD C18 C19 DOUBLE y 1.380 0.0100 1.380 0.0100 -MSD C19 C20 SINGLE y 1.400 0.0131 1.400 0.0131 -MSD C20 C21 DOUBLE y 1.409 0.0111 1.409 0.0111 -MSD C20 C23 SINGLE n 1.470 0.0188 1.470 0.0188 -MSD C21 O22 SINGLE n 1.374 0.0155 1.374 0.0155 -MSD C23 O24 DOUBLE n 1.222 0.0126 1.222 0.0126 -MSD C23 C25 SINGLE n 1.496 0.0103 1.496 0.0103 -MSD O41 C44 SINGLE n 1.424 0.0117 1.424 0.0117 -MSD C42 N43 TRIPLE n 1.149 0.0200 1.149 0.0200 -MSD C3 HC3 SINGLE n 1.082 0.0130 0.939 0.0164 -MSD C6 HC6 SINGLE n 1.082 0.0130 0.945 0.0200 -MSD C7 HC7 SINGLE n 1.082 0.0130 0.945 0.0100 -MSD N8 HN8 SINGLE n 1.016 0.0100 0.863 0.0200 -MSD N11 H11N SINGLE n 1.016 0.0100 0.872 0.0200 -MSD C12 H12C SINGLE n 1.089 0.0100 0.987 0.0159 -MSD C13 H131 SINGLE n 1.089 0.0100 0.973 0.0200 -MSD C13 H132 SINGLE n 1.089 0.0100 0.973 0.0200 -MSD C14 H14C SINGLE n 1.089 0.0100 0.977 0.0200 -MSD C18 H18C SINGLE n 1.082 0.0130 0.943 0.0200 -MSD C19 H19C SINGLE n 1.082 0.0130 0.940 0.0176 -MSD O22 H22O SINGLE n 0.966 0.0059 0.861 0.0200 -MSD C25 H251 SINGLE n 1.089 0.0100 0.970 0.0200 -MSD C25 H252 SINGLE n 1.089 0.0100 0.970 0.0200 -MSD C25 H253 SINGLE n 1.089 0.0100 0.970 0.0200 -MSD C44 H441 SINGLE n 1.089 0.0100 0.971 0.0157 -MSD C44 H442 SINGLE n 1.089 0.0100 0.971 0.0157 -MSD C44 H443 SINGLE n 1.089 0.0100 0.971 0.0157 +MSD C2 C3 DOUBLE y 1.398 0.0100 1.398 0.0100 +MSD C2 C7 SINGLE y 1.390 0.0100 1.390 0.0100 +MSD C2 C42 SINGLE n 1.438 0.0100 1.438 0.0100 +MSD C3 N4 SINGLE y 1.329 0.0100 1.329 0.0100 +MSD N4 C5 DOUBLE y 1.336 0.0112 1.336 0.0112 +MSD C5 C6 SINGLE y 1.392 0.0109 1.392 0.0109 +MSD C5 N8 SINGLE n 1.406 0.0121 1.406 0.0121 +MSD C6 C7 DOUBLE y 1.378 0.0100 1.378 0.0100 +MSD N8 C9 SINGLE n 1.365 0.0200 1.365 0.0200 +MSD C9 S10 DOUBLE n 1.674 0.0190 1.674 0.0190 +MSD C9 N11 SINGLE n 1.332 0.0133 1.332 0.0133 +MSD N11 C12 SINGLE n 1.446 0.0139 1.446 0.0139 +MSD C12 C13 SINGLE n 1.500 0.0118 1.500 0.0118 +MSD C12 C14 SINGLE n 1.532 0.0114 1.532 0.0114 +MSD C13 C14 SINGLE n 1.495 0.0142 1.495 0.0142 +MSD C14 C15 SINGLE n 1.484 0.0100 1.484 0.0100 +MSD C15 C16 DOUBLE y 1.401 0.0101 1.401 0.0101 +MSD C15 C21 SINGLE y 1.416 0.0146 1.416 0.0146 +MSD C16 C18 SINGLE y 1.389 0.0100 1.389 0.0100 +MSD C16 O41 SINGLE n 1.370 0.0100 1.370 0.0100 +MSD C18 C19 DOUBLE y 1.381 0.0103 1.381 0.0103 +MSD C19 C20 SINGLE y 1.398 0.0114 1.398 0.0114 +MSD C20 C21 DOUBLE y 1.406 0.0131 1.406 0.0131 +MSD C20 C23 SINGLE n 1.473 0.0184 1.473 0.0184 +MSD C21 O22 SINGLE n 1.360 0.0105 1.360 0.0105 +MSD C23 O24 DOUBLE n 1.222 0.0143 1.222 0.0143 +MSD C23 C25 SINGLE n 1.496 0.0107 1.496 0.0107 +MSD O41 C44 SINGLE n 1.424 0.0142 1.424 0.0142 +MSD C42 N43 TRIPLE n 1.143 0.0104 1.143 0.0104 +MSD C3 HC3 SINGLE n 1.085 0.0150 0.939 0.0135 +MSD C6 HC6 SINGLE n 1.085 0.0150 0.942 0.0200 +MSD C7 HC7 SINGLE n 1.085 0.0150 0.945 0.0100 +MSD N8 HN8 SINGLE n 1.013 0.0120 0.879 0.0200 +MSD N11 H11N SINGLE n 1.013 0.0120 0.871 0.0200 +MSD C12 H12C SINGLE n 1.092 0.0100 0.987 0.0200 +MSD C13 H131 SINGLE n 1.092 0.0100 0.975 0.0179 +MSD C13 H132 SINGLE n 1.092 0.0100 0.975 0.0179 +MSD C14 H14C SINGLE n 1.092 0.0100 0.980 0.0185 +MSD C18 H18C SINGLE n 1.085 0.0150 0.944 0.0200 +MSD C19 H19C SINGLE n 1.085 0.0150 0.942 0.0169 +MSD O22 H22O SINGLE n 0.966 0.0059 0.858 0.0200 +MSD C25 H251 SINGLE n 1.092 0.0100 0.971 0.0200 +MSD C25 H252 SINGLE n 1.092 0.0100 0.971 0.0200 +MSD C25 H253 SINGLE n 1.092 0.0100 0.971 0.0200 +MSD C44 H441 SINGLE n 1.092 0.0100 0.971 0.0159 +MSD C44 H442 SINGLE n 1.092 0.0100 0.971 0.0159 +MSD C44 H443 SINGLE n 1.092 0.0100 0.971 0.0159 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -130,85 +181,86 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MSD C3 C2 C7 117.851 1.50 -MSD C3 C2 C42 119.375 3.00 -MSD C7 C2 C42 122.774 1.50 -MSD C2 C3 N4 123.231 1.50 -MSD C2 C3 HC3 118.563 1.50 -MSD N4 C3 HC3 118.206 1.50 -MSD C3 N4 C5 117.605 1.50 -MSD N4 C5 C6 122.788 1.50 -MSD N4 C5 N8 116.779 3.00 -MSD C6 C5 N8 120.434 3.00 -MSD C5 C6 C7 118.551 1.50 -MSD C5 C6 HC6 120.758 1.50 -MSD C7 C6 HC6 120.691 1.50 -MSD C2 C7 C6 119.974 1.50 -MSD C2 C7 HC7 119.985 1.50 -MSD C6 C7 HC7 120.040 1.50 -MSD C5 N8 C9 130.198 2.85 -MSD C5 N8 HN8 114.082 1.50 -MSD C9 N8 HN8 115.720 2.13 -MSD N8 C9 S10 123.724 2.83 -MSD N8 C9 N11 113.668 2.00 -MSD S10 C9 N11 122.609 1.73 -MSD C9 N11 C12 121.907 2.85 -MSD C9 N11 H11N 118.774 2.02 -MSD C12 N11 H11N 119.320 1.50 -MSD N11 C12 C13 118.171 2.10 -MSD N11 C12 C14 118.171 2.10 -MSD N11 C12 H12C 116.114 1.50 -MSD C13 C12 C14 58.975 1.50 -MSD C13 C12 H12C 116.756 1.50 -MSD C14 C12 H12C 115.443 2.32 -MSD C12 C13 C14 61.679 1.50 -MSD C12 C13 H131 117.644 1.50 -MSD C12 C13 H132 117.644 1.50 -MSD C14 C13 H131 117.642 1.50 -MSD C14 C13 H132 117.642 1.50 -MSD H131 C13 H132 114.868 1.50 -MSD C12 C14 C13 59.656 1.50 -MSD C12 C14 C15 121.561 1.98 -MSD C12 C14 H14C 113.846 1.99 -MSD C13 C14 C15 122.784 1.68 -MSD C13 C14 H14C 114.403 1.50 -MSD C15 C14 H14C 114.411 1.50 -MSD C14 C15 C16 120.720 1.80 -MSD C14 C15 C21 120.720 1.80 -MSD C16 C15 C21 118.560 1.50 -MSD C15 C16 C18 120.246 1.50 -MSD C15 C16 O41 118.002 2.02 -MSD C18 C16 O41 121.752 3.00 -MSD C16 C18 C19 119.823 1.50 -MSD C16 C18 H18C 120.019 1.50 -MSD C19 C18 H18C 120.157 1.50 -MSD C18 C19 C20 122.261 1.50 -MSD C18 C19 H19C 119.037 1.50 -MSD C20 C19 H19C 118.703 1.50 -MSD C19 C20 C21 118.407 1.50 -MSD C19 C20 C23 120.454 2.59 -MSD C21 C20 C23 121.138 2.54 -MSD C15 C21 C20 120.703 1.50 -MSD C15 C21 O22 119.648 3.00 -MSD C20 C21 O22 119.648 3.00 -MSD C21 O22 H22O 120.000 3.00 -MSD C20 C23 O24 119.811 1.50 -MSD C20 C23 C25 120.431 1.50 -MSD O24 C23 C25 119.758 1.50 -MSD C23 C25 H251 109.610 1.50 -MSD C23 C25 H252 109.610 1.50 -MSD C23 C25 H253 109.610 1.50 -MSD H251 C25 H252 109.315 1.55 -MSD H251 C25 H253 109.315 1.55 -MSD H252 C25 H253 109.315 1.55 -MSD C16 O41 C44 117.273 1.50 -MSD C2 C42 N43 177.968 1.50 -MSD O41 C44 H441 109.428 1.50 -MSD O41 C44 H442 109.428 1.50 -MSD O41 C44 H443 109.428 1.50 -MSD H441 C44 H442 109.509 1.50 -MSD H441 C44 H443 109.509 1.50 -MSD H442 C44 H443 109.509 1.50 +MSD C3 C2 C7 118.599 1.50 +MSD C3 C2 C42 120.039 1.50 +MSD C7 C2 C42 121.362 1.50 +MSD C2 C3 N4 123.943 1.50 +MSD C2 C3 HC3 118.441 1.50 +MSD N4 C3 HC3 117.616 1.50 +MSD C3 N4 C5 117.397 2.11 +MSD N4 C5 C6 122.297 1.50 +MSD N4 C5 N8 116.677 3.00 +MSD C6 C5 N8 121.026 3.00 +MSD C5 C6 C7 118.087 1.50 +MSD C5 C6 HC6 120.971 1.50 +MSD C7 C6 HC6 120.942 1.50 +MSD C2 C7 C6 119.676 1.50 +MSD C2 C7 HC7 120.622 1.50 +MSD C6 C7 HC7 119.702 1.50 +MSD C5 N8 C9 130.276 3.00 +MSD C5 N8 HN8 114.145 1.50 +MSD C9 N8 HN8 115.579 3.00 +MSD N8 C9 S10 122.574 3.00 +MSD N8 C9 N11 114.851 3.00 +MSD S10 C9 N11 122.574 3.00 +MSD C9 N11 C12 123.611 3.00 +MSD C9 N11 H11N 118.989 3.00 +MSD C12 N11 H11N 117.400 3.00 +MSD N11 C12 C13 119.498 3.00 +MSD N11 C12 C14 117.852 3.00 +MSD N11 C12 H12C 115.481 1.50 +MSD C13 C12 C14 58.901 1.50 +MSD C13 C12 H12C 116.168 1.50 +MSD C14 C12 H12C 115.575 1.50 +MSD C12 C13 C14 61.446 1.50 +MSD C12 C13 H131 117.661 1.50 +MSD C12 C13 H132 117.661 1.50 +MSD C14 C13 H131 117.699 1.50 +MSD C14 C13 H132 117.699 1.50 +MSD H131 C13 H132 114.850 2.58 +MSD C12 C14 C13 59.653 1.50 +MSD C12 C14 C15 121.690 3.00 +MSD C12 C14 H14C 113.578 1.50 +MSD C13 C14 C15 122.671 2.42 +MSD C13 C14 H14C 114.518 1.50 +MSD C15 C14 H14C 114.330 1.54 +MSD C14 C15 C16 120.690 1.50 +MSD C14 C15 C21 120.690 1.50 +MSD C16 C15 C21 118.619 1.56 +MSD C15 C16 C18 120.280 2.62 +MSD C15 C16 O41 116.492 3.00 +MSD C18 C16 O41 123.229 1.50 +MSD C16 C18 C19 119.948 1.50 +MSD C16 C18 H18C 120.104 1.50 +MSD C19 C18 H18C 119.948 1.50 +MSD C18 C19 C20 122.495 1.50 +MSD C18 C19 H19C 118.937 1.50 +MSD C20 C19 H19C 118.568 1.50 +MSD C19 C20 C21 118.502 1.50 +MSD C19 C20 C23 120.202 3.00 +MSD C21 C20 C23 121.296 3.00 +MSD C15 C21 C20 120.156 3.00 +MSD C15 C21 O22 117.794 1.50 +MSD C20 C21 O22 122.051 2.39 +MSD C21 O22 H22O 109.451 3.00 +MSD C20 C23 O24 119.783 1.50 +MSD C20 C23 C25 120.398 1.50 +MSD O24 C23 C25 119.818 2.11 +MSD C23 C25 H251 109.588 2.17 +MSD C23 C25 H252 109.588 2.17 +MSD C23 C25 H253 109.588 2.17 +MSD H251 C25 H252 109.325 2.06 +MSD H251 C25 H253 109.325 2.06 +MSD H252 C25 H253 109.325 2.06 +MSD C16 O41 C44 117.371 1.50 +MSD C2 C42 N43 180.000 3.00 +MSD O41 C44 H441 109.437 1.50 +MSD O41 C44 H442 109.437 1.50 +MSD O41 C44 H443 109.437 1.50 +MSD H441 C44 H442 109.501 1.55 +MSD H441 C44 H443 109.501 1.55 +MSD H442 C44 H443 109.501 1.55 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -219,31 +271,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MSD const_23 C42 C2 C3 N4 180.000 10.0 2 -MSD sp2_sp2_1 C6 C5 N8 C9 180.000 5.0 2 -MSD other_tor_1 N43 C42 C2 C3 90.000 10.0 1 -MSD sp3_sp3_1 N11 C12 C13 C14 60.000 10.0 3 -MSD sp3_sp3_21 N11 C12 C14 H14C 60.000 10.0 3 -MSD sp2_sp3_10 C21 C15 C14 C12 -30.000 10.0 6 -MSD const_sp2_sp2_6 C15 C16 C18 H18C 180.000 5.0 2 -MSD sp2_sp2_15 C19 C20 C23 C25 180.000 5.0 2 -MSD const_sp2_sp2_9 C16 C18 C19 C20 0.000 5.0 2 -MSD sp2_sp2_16 C19 C20 C23 O24 0.000 5.0 2 -MSD const_11 H18C C18 C19 C20 180.000 10.0 2 -MSD const_16 H19C C19 C20 C23 0.000 10.0 2 -MSD const_22 C7 C2 C3 HC3 180.000 10.0 2 -MSD sp2_sp2_19 C15 C21 O22 H22O 180.000 5.0 2 -MSD sp2_sp3_14 C20 C23 C25 H252 120.000 10.0 6 -MSD const_27 C6 C5 N4 C3 0.000 10.0 2 -MSD sp3_sp3_28 O41 C44 O41 C16 180.000 10.0 3 -MSD sp3_sp3_29 H441 C44 O41 C16 -60.000 10.0 3 -MSD const_30 N4 C5 C6 HC6 180.000 10.0 2 -MSD const_33 C5 C6 C7 C2 0.000 10.0 2 -MSD sp2_sp2_5 N11 C9 N8 C5 180.000 5.0 2 -MSD const_35 HC6 C6 C7 C2 180.000 10.0 2 -MSD sp2_sp2_9 N8 C9 N11 C12 180.000 5.0 2 -MSD sp2_sp2_11 S10 C9 N11 C12 0.000 5.0 2 -MSD sp2_sp3_3 C9 N11 C12 H12C -120.000 10.0 6 +MSD const_0 C42 C2 C3 N4 180.000 0.0 1 +MSD const_1 C42 C2 C7 C6 180.000 0.0 1 +MSD sp3_sp3_1 N11 C12 C13 C14 60.000 10.0 3 +MSD sp3_sp3_2 N11 C12 C14 C13 180.000 10.0 3 +MSD sp2_sp3_1 C16 C15 C14 C13 -90.000 20.0 6 +MSD const_2 C14 C15 C16 O41 0.000 0.0 1 +MSD sp2_sp2_1 C15 C16 O41 C44 180.000 5.0 2 +MSD const_3 O41 C16 C18 C19 180.000 0.0 1 +MSD sp2_sp2_2 C18 C16 O41 C44 0.000 5.0 2 +MSD const_4 C16 C18 C19 C20 0.000 0.0 1 +MSD const_5 C18 C19 C20 C23 180.000 0.0 1 +MSD const_6 C23 C20 C21 O22 0.000 0.0 1 +MSD sp2_sp2_3 C21 C20 C23 C25 0.000 5.0 2 +MSD sp2_sp2_4 C20 C21 O22 H22O 0.000 5.0 2 +MSD const_7 C2 C3 N4 C5 0.000 0.0 1 +MSD sp2_sp3_2 O24 C23 C25 H252 -60.000 20.0 6 +MSD sp2_sp3_3 H442 C44 O41 C16 60.000 20.0 3 +MSD const_8 N8 C5 N4 C3 180.000 0.0 1 +MSD const_9 N8 C5 C6 C7 180.000 0.0 1 +MSD sp2_sp2_5 N4 C5 N8 C9 0.000 5.0 2 +MSD const_10 C5 C6 C7 C2 0.000 0.0 1 +MSD sp2_sp2_6 S10 C9 N8 C5 0.000 5.0 2 +MSD sp2_sp2_7 N8 C9 N11 C12 180.000 5.0 2 +MSD sp2_sp3_4 C9 N11 C12 C13 0.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -252,71 +304,95 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -MSD chir_1 C12 N11 C14 C13 negative -MSD chir_2 C14 C12 C15 C13 negative +MSD chir_1 C12 N11 C14 C13 negative +MSD chir_2 C14 C12 C15 C13 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -MSD plan-1 C2 0.020 -MSD plan-1 C3 0.020 -MSD plan-1 C42 0.020 -MSD plan-1 C5 0.020 -MSD plan-1 C6 0.020 -MSD plan-1 C7 0.020 -MSD plan-1 HC3 0.020 -MSD plan-1 HC6 0.020 -MSD plan-1 HC7 0.020 -MSD plan-1 N4 0.020 -MSD plan-1 N8 0.020 -MSD plan-2 C14 0.020 -MSD plan-2 C15 0.020 -MSD plan-2 C16 0.020 -MSD plan-2 C18 0.020 -MSD plan-2 C19 0.020 -MSD plan-2 C20 0.020 -MSD plan-2 C21 0.020 -MSD plan-2 C23 0.020 -MSD plan-2 H18C 0.020 -MSD plan-2 H19C 0.020 -MSD plan-2 O22 0.020 -MSD plan-2 O41 0.020 -MSD plan-3 C5 0.020 -MSD plan-3 C9 0.020 -MSD plan-3 HN8 0.020 -MSD plan-3 N8 0.020 -MSD plan-4 C9 0.020 -MSD plan-4 N11 0.020 -MSD plan-4 N8 0.020 -MSD plan-4 S10 0.020 -MSD plan-5 C12 0.020 -MSD plan-5 C9 0.020 -MSD plan-5 H11N 0.020 -MSD plan-5 N11 0.020 -MSD plan-6 C20 0.020 -MSD plan-6 C23 0.020 -MSD plan-6 C25 0.020 -MSD plan-6 O24 0.020 +MSD plan-1 C2 0.020 +MSD plan-1 C3 0.020 +MSD plan-1 C42 0.020 +MSD plan-1 C5 0.020 +MSD plan-1 C6 0.020 +MSD plan-1 C7 0.020 +MSD plan-1 HC3 0.020 +MSD plan-1 HC6 0.020 +MSD plan-1 HC7 0.020 +MSD plan-1 N4 0.020 +MSD plan-1 N8 0.020 +MSD plan-2 C14 0.020 +MSD plan-2 C15 0.020 +MSD plan-2 C16 0.020 +MSD plan-2 C18 0.020 +MSD plan-2 C19 0.020 +MSD plan-2 C20 0.020 +MSD plan-2 C21 0.020 +MSD plan-2 C23 0.020 +MSD plan-2 H18C 0.020 +MSD plan-2 H19C 0.020 +MSD plan-2 O22 0.020 +MSD plan-2 O41 0.020 +MSD plan-3 C5 0.020 +MSD plan-3 C9 0.020 +MSD plan-3 HN8 0.020 +MSD plan-3 N8 0.020 +MSD plan-4 C9 0.020 +MSD plan-4 N11 0.020 +MSD plan-4 N8 0.020 +MSD plan-4 S10 0.020 +MSD plan-5 C12 0.020 +MSD plan-5 C9 0.020 +MSD plan-5 H11N 0.020 +MSD plan-5 N11 0.020 +MSD plan-6 C20 0.020 +MSD plan-6 C23 0.020 +MSD plan-6 C25 0.020 +MSD plan-6 O24 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MSD ring-1 C2 YES +MSD ring-1 C3 YES +MSD ring-1 N4 YES +MSD ring-1 C5 YES +MSD ring-1 C6 YES +MSD ring-1 C7 YES +MSD ring-2 C12 NO +MSD ring-2 C13 NO +MSD ring-2 C14 NO +MSD ring-3 C15 YES +MSD ring-3 C16 YES +MSD ring-3 C18 YES +MSD ring-3 C19 YES +MSD ring-3 C20 YES +MSD ring-3 C21 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -MSD SMILES ACDLabs 10.04 S=C(Nc1ncc(C#N)cc1)NC3CC3c2c(OC)ccc(C(=O)C)c2O -MSD SMILES_CANONICAL CACTVS 3.341 COc1ccc(C(C)=O)c(O)c1[C@H]2C[C@H]2NC(=S)Nc3ccc(cn3)C#N -MSD SMILES CACTVS 3.341 COc1ccc(C(C)=O)c(O)c1[CH]2C[CH]2NC(=S)Nc3ccc(cn3)C#N -MSD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)c1ccc(c(c1O)[C@H]2C[C@H]2NC(=S)Nc3ccc(cn3)C#N)OC -MSD SMILES "OpenEye OEToolkits" 1.5.0 CC(=O)c1ccc(c(c1O)C2CC2NC(=S)Nc3ccc(cn3)C#N)OC -MSD InChI InChI 1.03 InChI=1S/C19H18N4O3S/c1-10(24)12-4-5-15(26-2)17(18(12)25)13-7-14(13)22-19(27)23-16-6-3-11(8-20)9-21-16/h3-6,9,13-14,25H,7H2,1-2H3,(H2,21,22,23,27)/t13-,14+/m0/s1 -MSD InChIKey InChI 1.03 FSRLCMRWYUJTNT-UONOGXRCSA-N +MSD SMILES ACDLabs 10.04 "S=C(Nc1ncc(C#N)cc1)NC3CC3c2c(OC)ccc(C(=O)C)c2O" +MSD SMILES_CANONICAL CACTVS 3.341 "COc1ccc(C(C)=O)c(O)c1[C@H]2C[C@H]2NC(=S)Nc3ccc(cn3)C#N" +MSD SMILES CACTVS 3.341 "COc1ccc(C(C)=O)c(O)c1[CH]2C[CH]2NC(=S)Nc3ccc(cn3)C#N" +MSD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)c1ccc(c(c1O)[C@H]2C[C@H]2NC(=S)Nc3ccc(cn3)C#N)OC" +MSD SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)c1ccc(c(c1O)C2CC2NC(=S)Nc3ccc(cn3)C#N)OC" +MSD InChI InChI 1.03 "InChI=1S/C19H18N4O3S/c1-10(24)12-4-5-15(26-2)17(18(12)25)13-7-14(13)22-19(27)23-16-6-3-11(8-20)9-21-16/h3-6,9,13-14,25H,7H2,1-2H3,(H2,21,22,23,27)/t13-,14+/m0/s1" +MSD InChIKey InChI 1.03 FSRLCMRWYUJTNT-UONOGXRCSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MSD acedrg 243 "dictionary generator" -MSD acedrg_database 11 "data source" -MSD rdkit 2017.03.2 "Chemoinformatics tool" -MSD refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MSD acedrg 326 "dictionary generator" +MSD acedrg_database 12 "data source" +MSD rdkit 2023.03.3 "Chemoinformatics tool" +MSD servalcat 0.4.120 'optimization tool' diff --git a/m/MTC.cif b/m/MTC.cif index 04735a24c..2c4fbd940 100644 --- a/m/MTC.cif +++ b/m/MTC.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,116 +7,166 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MTC MTC "[1,8-DIHYDROXY-11-OXO-13-(2-METHYLTRITHIO-ETHYLIDENE)-BICYCLO[7.3.1]TRIDECA-4,9-DIENE-2,6-DIYN-10-YL]-CARBAMIC ACID METHYL ESTER" NON-POLYMER 43 26 . -# +MTC MTC "[1,8-DIHYDROXY-11-OXO-13-(2-METHYLTRITHIO-ETHYLIDENE)-BICYCLO[7.3.1]TRIDECA-4,9-DIENE-2,6-DIYN-10-YL]-CARBAMIC ACID METHYL ESTER" NON-POLYMER 43 26 . + data_comp_MTC -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MTC C1 C CH2 0 4.177 8.445 -5.110 -MTC C2 C CSP 0 3.937 6.991 -4.965 -MTC C3 C CSP 0 3.158 5.800 -5.181 -MTC C4 C C1 0 2.451 4.833 -6.070 -MTC C5 C C1 0 2.212 5.039 -7.418 -MTC C6 C CSP 0 2.645 6.228 -8.106 -MTC C7 C CSP 0 3.292 7.163 -8.588 -MTC C8 C CT 0 3.916 8.490 -8.829 -MTC C9 C CH2 0 5.341 8.279 -9.345 -MTC C10 C CR6 0 6.315 7.904 -8.257 -MTC C11 C CR6 0 5.944 8.052 -6.871 -MTC C12 C CR6 0 4.676 8.587 -6.525 -MTC C13 C CR6 0 3.953 9.236 -7.495 -MTC C14 C C1 0 3.151 10.295 -7.290 -MTC C15 C CH2 0 3.390 11.372 -6.257 -MTC C16 C CH3 0 6.670 11.831 -8.115 -MTC C17 C C 0 7.831 8.280 -5.290 -MTC C18 C CH3 0 9.988 7.516 -4.666 -MTC O8 O OH1 0 3.219 9.170 -9.837 -MTC O10 O O 0 7.406 7.442 -8.592 -MTC O71 O O 0 8.048 9.462 -5.428 -MTC O72 O O2 0 8.552 7.445 -4.522 -MTC N11 N NH1 0 6.806 7.587 -5.877 -MTC S1 S S2 0 3.061 13.058 -6.898 -MTC S2 S S2 0 4.884 13.962 -6.907 -MTC S3 S S2 0 5.838 13.348 -8.595 -MTC H11A H H 0 3.339 8.942 -4.965 -MTC H12 H H 0 4.852 8.751 -4.468 -MTC H4 H H 0 2.142 3.979 -5.715 -MTC H5 H H 0 1.718 4.366 -7.931 -MTC H91 H H 0 5.340 7.569 -10.022 -MTC H92 H H 0 5.655 9.103 -9.772 -MTC H14 H H 0 2.356 10.348 -7.805 -MTC H151 H H 0 4.317 11.347 -5.961 -MTC H152 H H 0 2.813 11.221 -5.487 -MTC H161 H H 0 6.978 11.372 -8.907 -MTC H162 H H 0 6.052 11.267 -7.632 -MTC H163 H H 0 7.424 12.046 -7.550 -MTC H181 H H 0 10.299 8.390 -4.381 -MTC H182 H H 0 10.230 7.371 -5.595 -MTC H183 H H 0 10.400 6.831 -4.115 -MTC HO8 H H 0 2.378 9.059 -9.770 -MTC H11 H H 0 6.668 6.774 -5.596 +MTC C1 C1 C CH2 0 -0.828 -0.388 1.711 +MTC C2 C2 C CSP 0 -1.819 0.596 2.141 +MTC C3 C3 C CSP 0 -2.573 1.510 2.298 +MTC C4 C4 C C1 0 -3.335 2.714 2.208 +MTC C5 C5 C C1 0 -3.063 3.592 1.209 +MTC C6 C6 C CSP 0 -2.012 3.280 0.294 +MTC C7 C7 C CSP 0 -1.103 2.830 -0.339 +MTC C8 C8 C CT 0 0.025 2.124 -0.982 +MTC C9 C9 C CH2 0 -0.467 1.493 -2.299 +MTC C10 C10 C CR6 0 -0.968 0.079 -2.166 +MTC C11 C11 C CR6 0 -0.983 -0.667 -0.865 +MTC C12 C12 C CR6 0 -0.444 0.021 0.301 +MTC C13 C13 C CR6 0 0.497 1.043 0.049 +MTC C14 C14 C C1 0 1.620 1.333 0.739 +MTC C15 C15 C CH2 0 2.597 0.360 1.360 +MTC C16 C16 C CH3 0 6.300 -0.718 1.679 +MTC C17 C17 C C 0 -2.553 -2.636 -1.468 +MTC C18 C18 C CH3 0 -3.744 -4.722 -1.454 +MTC O8 O8 O OH1 0 0.930 3.143 -1.308 +MTC O10 O10 O O 0 -1.353 -0.428 -3.209 +MTC O71 O71 O O 0 -3.163 -2.226 -2.435 +MTC O72 O72 O O 0 -2.748 -3.837 -0.891 +MTC N11 N11 N NH1 0 -1.585 -1.962 -0.757 +MTC S1 S1 S S2 0 2.886 0.686 3.138 +MTC S2 S2 S S2 0 4.777 1.440 3.182 +MTC S3 S3 S S2 0 6.035 -0.148 3.380 +MTC H11A H11A H H 0 -1.224 -1.278 1.750 +MTC H12 H12 H H 0 -0.070 -0.370 2.325 +MTC H4 H4 H H 0 -4.021 2.897 2.837 +MTC H5 H5 H H 0 -3.566 4.392 1.129 +MTC H91 H91 H H 0 0.269 1.494 -2.946 +MTC H92 H92 H H 0 -1.188 2.044 -2.672 +MTC H14 H14 H H 0 1.807 2.255 0.893 +MTC H151 H151 H H 0 3.475 0.424 0.892 +MTC H152 H152 H H 0 2.247 -0.569 1.271 +MTC H161 H161 H H 0 6.884 -1.499 1.685 +MTC H162 H162 H H 0 6.715 -0.006 1.158 +MTC H163 H163 H H 0 5.443 -0.956 1.279 +MTC H181 H181 H H 0 -4.606 -4.275 -1.469 +MTC H182 H182 H H 0 -3.808 -5.522 -0.907 +MTC H183 H183 H H 0 -3.484 -4.967 -2.356 +MTC HO8 HO8 H H 0 1.647 2.841 -1.652 +MTC H11 H11 H H 0 -1.182 -2.439 -0.149 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MTC C1 C(C[6]C[6]2)(CC)(H)2 +MTC C2 C(CC[6]HH)(CC) +MTC C3 C(CCH)(CC) +MTC C4 C(CCH)(CC)(H) +MTC C5 C(CCH)(CC)(H) +MTC C6 C(CC[6])(CCH) +MTC C7 C(C[6]C[6]2O)(CC) +MTC C8 C[6](C[6]C[6]HH)(C[6]C[6]C)(CC)(OH){1|C<3>,1|C<4>,1|O<1>} +MTC C9 C[6](C[6]C[6]CO)(C[6]C[6]O)(H)2{1|N<3>,2|C<3>} +MTC C10 C[6](C[6]C[6]HH)(C[6]C[6]N)(O){1|C<2>,1|C<3>,1|C<4>,1|O<2>} +MTC C11 C[6](C[6]C[6]C)(C[6]C[6]O)(NCH){1|C<3>,1|C<4>,2|H<1>} +MTC C12 C[6](C[6]C[6]C)(C[6]C[6]N)(CCHH){1|C<2>,1|C<4>,1|O<1>,1|O<2>} +MTC C13 C[6](C[6]C[6]CO)(C[6]C[6]C)(CCH){1|C<3>,1|N<3>,2|H<1>} +MTC C14 C(C[6]C[6]2)(CHHS)(H) +MTC C15 C(CC[6]H)(SS)(H)2 +MTC C16 C(SS)(H)3 +MTC C17 C(NC[6]H)(OC)(O) +MTC C18 C(OC)(H)3 +MTC O8 O(C[6]C[6]2C)(H) +MTC O10 O(C[6]C[6]2) +MTC O71 O(CNO) +MTC O72 O(CH3)(CNO) +MTC N11 N(C[6]C[6]2)(COO)(H) +MTC S1 S(CCHH)(SS) +MTC S2 S(SC)2 +MTC S3 S(CH3)(SS) +MTC H11A H(CC[6]CH) +MTC H12 H(CC[6]CH) +MTC H4 H(CCC) +MTC H5 H(CCC) +MTC H91 H(C[6]C[6]2H) +MTC H92 H(C[6]C[6]2H) +MTC H14 H(CC[6]C) +MTC H151 H(CCHS) +MTC H152 H(CCHS) +MTC H161 H(CHHS) +MTC H162 H(CHHS) +MTC H163 H(CHHS) +MTC H181 H(CHHO) +MTC H182 H(CHHO) +MTC H183 H(CHHO) +MTC HO8 H(OC[6]) +MTC H11 H(NC[6]C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MTC C1 C2 SINGLE n 1.466 0.0100 1.466 0.0100 -MTC C1 C12 SINGLE n 1.503 0.0100 1.503 0.0100 -MTC C2 C3 TRIPLE n 1.208 0.0200 1.208 0.0200 -MTC C3 C4 SINGLE n 1.426 0.0200 1.426 0.0200 -MTC C4 C5 DOUBLE n 1.355 0.0200 1.355 0.0200 -MTC C5 C6 SINGLE n 1.423 0.0100 1.423 0.0100 -MTC C6 C7 TRIPLE n 1.188 0.0200 1.188 0.0200 -MTC C7 C8 SINGLE n 1.478 0.0100 1.478 0.0100 -MTC C8 C9 SINGLE n 1.522 0.0171 1.522 0.0171 -MTC C8 C13 SINGLE n 1.513 0.0124 1.513 0.0124 -MTC C8 O8 SINGLE n 1.396 0.0100 1.396 0.0100 -MTC C9 C10 SINGLE n 1.505 0.0100 1.505 0.0100 -MTC C10 C11 SINGLE n 1.426 0.0200 1.426 0.0200 -MTC C10 O10 DOUBLE n 1.230 0.0200 1.230 0.0200 -MTC C11 C12 DOUBLE n 1.385 0.0200 1.385 0.0200 -MTC C11 N11 SINGLE n 1.392 0.0131 1.392 0.0131 -MTC C12 C13 SINGLE n 1.353 0.0129 1.353 0.0129 -MTC C13 C14 DOUBLE n 1.335 0.0100 1.335 0.0100 -MTC C14 C15 SINGLE n 1.508 0.0117 1.508 0.0117 -MTC C15 S1 SINGLE n 1.834 0.0100 1.834 0.0100 -MTC C16 S3 SINGLE n 1.796 0.0189 1.796 0.0189 -MTC C17 O71 DOUBLE n 1.208 0.0112 1.208 0.0112 -MTC C17 O72 SINGLE n 1.340 0.0123 1.340 0.0123 -MTC C17 N11 SINGLE n 1.365 0.0120 1.365 0.0120 -MTC C18 O72 SINGLE n 1.443 0.0101 1.443 0.0101 -MTC S1 S2 SINGLE n 2.034 0.0120 2.034 0.0120 -MTC S2 S3 SINGLE n 2.034 0.0120 2.034 0.0120 -MTC C1 H11A SINGLE n 1.089 0.0100 0.978 0.0106 -MTC C1 H12 SINGLE n 1.089 0.0100 0.978 0.0106 -MTC C4 H4 SINGLE n 1.082 0.0130 0.949 0.0165 -MTC C5 H5 SINGLE n 1.082 0.0130 0.949 0.0165 -MTC C9 H91 SINGLE n 1.089 0.0100 0.980 0.0165 -MTC C9 H92 SINGLE n 1.089 0.0100 0.980 0.0165 -MTC C14 H14 SINGLE n 1.082 0.0130 0.949 0.0187 -MTC C15 H151 SINGLE n 1.089 0.0100 0.974 0.0194 -MTC C15 H152 SINGLE n 1.089 0.0100 0.974 0.0194 -MTC C16 H161 SINGLE n 1.089 0.0100 0.966 0.0169 -MTC C16 H162 SINGLE n 1.089 0.0100 0.966 0.0169 -MTC C16 H163 SINGLE n 1.089 0.0100 0.966 0.0169 -MTC C18 H181 SINGLE n 1.089 0.0100 0.970 0.0175 -MTC C18 H182 SINGLE n 1.089 0.0100 0.970 0.0175 -MTC C18 H183 SINGLE n 1.089 0.0100 0.970 0.0175 -MTC O8 HO8 SINGLE n 0.970 0.0120 0.848 0.0200 -MTC N11 H11 SINGLE n 1.016 0.0100 0.869 0.0103 +MTC C1 C2 SINGLE n 1.462 0.0100 1.462 0.0100 +MTC C1 C12 SINGLE n 1.503 0.0108 1.503 0.0108 +MTC C2 C3 TRIPLE n 1.196 0.0100 1.196 0.0100 +MTC C3 C4 SINGLE n 1.426 0.0100 1.426 0.0100 +MTC C4 C5 DOUBLE n 1.344 0.0200 1.344 0.0200 +MTC C5 C6 SINGLE n 1.426 0.0100 1.426 0.0100 +MTC C6 C7 TRIPLE n 1.195 0.0100 1.195 0.0100 +MTC C7 C8 SINGLE n 1.476 0.0104 1.476 0.0104 +MTC C8 C9 SINGLE n 1.523 0.0192 1.523 0.0192 +MTC C8 C13 SINGLE n 1.530 0.0167 1.530 0.0167 +MTC C8 O8 SINGLE n 1.394 0.0117 1.394 0.0117 +MTC C9 C10 SINGLE n 1.505 0.0100 1.505 0.0100 +MTC C10 C11 SINGLE n 1.482 0.0142 1.482 0.0142 +MTC C10 O10 DOUBLE n 1.222 0.0100 1.222 0.0100 +MTC C11 C12 DOUBLE n 1.396 0.0200 1.396 0.0200 +MTC C11 N11 SINGLE n 1.392 0.0190 1.392 0.0190 +MTC C12 C13 SINGLE n 1.356 0.0179 1.356 0.0179 +MTC C13 C14 DOUBLE n 1.338 0.0100 1.338 0.0100 +MTC C14 C15 SINGLE n 1.507 0.0136 1.507 0.0136 +MTC C15 S1 SINGLE n 1.830 0.0128 1.830 0.0128 +MTC C16 S3 SINGLE n 1.814 0.0130 1.814 0.0130 +MTC C17 O71 DOUBLE n 1.212 0.0109 1.212 0.0109 +MTC C17 O72 SINGLE n 1.339 0.0105 1.339 0.0105 +MTC C17 N11 SINGLE n 1.365 0.0136 1.365 0.0136 +MTC C18 O72 SINGLE n 1.443 0.0100 1.443 0.0100 +MTC S1 S2 SINGLE n 2.036 0.0125 2.036 0.0125 +MTC S2 S3 SINGLE n 2.036 0.0125 2.036 0.0125 +MTC C1 H11A SINGLE n 1.092 0.0100 0.980 0.0200 +MTC C1 H12 SINGLE n 1.092 0.0100 0.980 0.0200 +MTC C4 H4 SINGLE n 1.085 0.0150 0.949 0.0200 +MTC C5 H5 SINGLE n 1.085 0.0150 0.949 0.0200 +MTC C9 H91 SINGLE n 1.092 0.0100 0.980 0.0174 +MTC C9 H92 SINGLE n 1.092 0.0100 0.980 0.0174 +MTC C14 H14 SINGLE n 1.085 0.0150 0.952 0.0188 +MTC C15 H151 SINGLE n 1.092 0.0100 0.997 0.0200 +MTC C15 H152 SINGLE n 1.092 0.0100 0.997 0.0200 +MTC C16 H161 SINGLE n 1.092 0.0100 0.975 0.0110 +MTC C16 H162 SINGLE n 1.092 0.0100 0.975 0.0110 +MTC C16 H163 SINGLE n 1.092 0.0100 0.975 0.0110 +MTC C18 H181 SINGLE n 1.092 0.0100 0.971 0.0163 +MTC C18 H182 SINGLE n 1.092 0.0100 0.971 0.0163 +MTC C18 H183 SINGLE n 1.092 0.0100 0.971 0.0163 +MTC O8 HO8 SINGLE n 0.972 0.0180 0.846 0.0200 +MTC N11 H11 SINGLE n 1.013 0.0120 0.872 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -125,78 +174,79 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MTC C2 C1 C12 109.471 3.00 -MTC C2 C1 H11A 109.196 1.50 -MTC C2 C1 H12 109.196 1.50 -MTC C12 C1 H11A 109.643 1.50 -MTC C12 C1 H12 109.643 1.50 -MTC H11A C1 H12 108.188 1.50 -MTC C1 C2 C3 180.000 3.00 -MTC C2 C3 C4 173.864 2.06 -MTC C3 C4 C5 121.955 1.96 -MTC C3 C4 H4 119.093 1.79 -MTC C5 C4 H4 118.952 1.60 -MTC C4 C5 C6 121.532 2.85 -MTC C4 C5 H5 120.212 1.60 -MTC C6 C5 H5 118.256 1.50 -MTC C5 C6 C7 180.000 3.00 -MTC C6 C7 C8 176.950 1.93 -MTC C7 C8 C9 109.549 1.94 -MTC C7 C8 C13 108.942 2.57 -MTC C7 C8 O8 109.070 2.23 -MTC C9 C8 C13 112.021 2.38 -MTC C9 C8 O8 109.247 2.43 -MTC C13 C8 O8 109.527 2.40 -MTC C8 C9 C10 112.021 2.38 -MTC C8 C9 H91 109.200 1.50 -MTC C8 C9 H92 109.200 1.50 -MTC C10 C9 H91 108.626 1.50 -MTC C10 C9 H92 108.626 1.50 -MTC H91 C9 H92 107.992 1.50 -MTC C9 C10 C11 119.150 3.00 -MTC C9 C10 O10 118.780 1.93 -MTC C11 C10 O10 122.070 1.80 -MTC C10 C11 C12 119.277 1.50 -MTC C10 C11 N11 120.517 2.97 -MTC C12 C11 N11 120.206 1.94 -MTC C1 C12 C11 120.951 1.50 -MTC C1 C12 C13 120.734 2.28 -MTC C11 C12 C13 118.314 1.50 -MTC C8 C13 C12 119.043 3.00 -MTC C8 C13 C14 118.823 3.00 -MTC C12 C13 C14 122.133 2.41 -MTC C13 C14 C15 123.033 3.00 -MTC C13 C14 H14 117.804 1.50 -MTC C15 C14 H14 119.163 1.50 -MTC C14 C15 S1 111.968 3.00 -MTC C14 C15 H151 109.364 1.50 -MTC C14 C15 H152 109.364 1.50 -MTC S1 C15 H151 107.117 3.00 -MTC S1 C15 H152 107.117 3.00 -MTC H151 C15 H152 108.193 1.80 -MTC S3 C16 H161 109.066 1.50 -MTC S3 C16 H162 109.066 1.50 -MTC S3 C16 H163 109.066 1.50 -MTC H161 C16 H162 109.484 1.50 -MTC H161 C16 H163 109.484 1.50 -MTC H162 C16 H163 109.484 1.50 -MTC O71 C17 O72 125.290 1.50 -MTC O71 C17 N11 125.610 1.50 -MTC O72 C17 N11 109.091 1.50 -MTC O72 C18 H181 109.384 1.50 -MTC O72 C18 H182 109.384 1.50 -MTC O72 C18 H183 109.384 1.50 -MTC H181 C18 H182 109.532 1.53 -MTC H181 C18 H183 109.532 1.53 -MTC H182 C18 H183 109.532 1.53 -MTC C8 O8 HO8 109.130 3.00 -MTC C17 O72 C18 115.576 1.50 -MTC C11 N11 C17 126.738 1.53 -MTC C11 N11 H11 116.681 1.50 -MTC C17 N11 H11 116.581 1.50 -MTC C15 S1 S2 104.459 2.07 -MTC S1 S2 S3 106.811 1.50 -MTC C16 S3 S2 104.459 2.07 +MTC C2 C1 C12 110.454 3.00 +MTC C2 C1 H11A 109.151 1.50 +MTC C2 C1 H12 109.151 1.50 +MTC C12 C1 H11A 109.316 2.55 +MTC C12 C1 H12 109.316 2.55 +MTC H11A C1 H12 108.202 2.67 +MTC C1 C2 C3 180.000 3.00 +MTC C2 C3 C4 180.000 3.00 +MTC C3 C4 C5 121.762 3.00 +MTC C3 C4 H4 119.011 2.06 +MTC C5 C4 H4 119.227 1.92 +MTC C4 C5 C6 121.292 3.00 +MTC C4 C5 H5 119.334 1.92 +MTC C6 C5 H5 119.374 3.00 +MTC C5 C6 C7 180.000 3.00 +MTC C6 C7 C8 180.000 3.00 +MTC C7 C8 C9 109.580 3.00 +MTC C7 C8 C13 109.351 3.00 +MTC C7 C8 O8 108.956 3.00 +MTC C9 C8 C13 112.013 3.00 +MTC C9 C8 O8 109.292 3.00 +MTC C13 C8 O8 109.432 3.00 +MTC C8 C9 C10 112.013 3.00 +MTC C8 C9 H91 109.124 1.50 +MTC C8 C9 H92 109.124 1.50 +MTC C10 C9 H91 108.649 1.50 +MTC C10 C9 H92 108.649 1.50 +MTC H91 C9 H92 107.949 1.50 +MTC C9 C10 C11 118.931 3.00 +MTC C9 C10 O10 120.285 3.00 +MTC C11 C10 O10 120.784 1.50 +MTC C10 C11 C12 120.168 2.73 +MTC C10 C11 N11 119.524 3.00 +MTC C12 C11 N11 120.308 2.73 +MTC C1 C12 C11 120.990 1.60 +MTC C1 C12 C13 120.582 3.00 +MTC C11 C12 C13 118.428 2.73 +MTC C8 C13 C12 119.138 3.00 +MTC C8 C13 C14 118.543 3.00 +MTC C12 C13 C14 122.319 3.00 +MTC C13 C14 C15 122.369 3.00 +MTC C13 C14 H14 118.055 3.00 +MTC C15 C14 H14 119.575 2.61 +MTC C14 C15 S1 112.021 3.00 +MTC C14 C15 H151 109.415 1.50 +MTC C14 C15 H152 109.415 1.50 +MTC S1 C15 H151 107.117 3.00 +MTC S1 C15 H152 107.117 3.00 +MTC H151 C15 H152 108.424 3.00 +MTC S3 C16 H161 109.531 1.50 +MTC S3 C16 H162 109.531 1.50 +MTC S3 C16 H163 109.531 1.50 +MTC H161 C16 H162 109.515 1.50 +MTC H161 C16 H163 109.515 1.50 +MTC H162 C16 H163 109.515 1.50 +MTC O71 C17 O72 124.291 1.50 +MTC O71 C17 N11 126.313 1.94 +MTC O72 C17 N11 109.397 1.50 +MTC O72 C18 H181 109.413 1.50 +MTC O72 C18 H182 109.413 1.50 +MTC O72 C18 H183 109.413 1.50 +MTC H181 C18 H182 109.526 2.98 +MTC H181 C18 H183 109.526 2.98 +MTC H182 C18 H183 109.526 2.98 +MTC C8 O8 HO8 107.837 3.00 +MTC C17 O72 C18 115.947 1.50 +MTC C11 N11 C17 126.637 2.83 +MTC C11 N11 H11 116.686 3.00 +MTC C17 N11 H11 116.677 1.50 +MTC C15 S1 S2 103.514 1.50 +MTC S1 S2 S3 106.713 1.50 +MTC C16 S3 S2 104.141 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -207,30 +257,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MTC sp3_sp3_10 C3 C2 C1 C12 180.000 10.0 3 -MTC sp2_sp3_8 C11 C12 C1 C2 -90.000 10.0 6 -MTC sp2_sp2_8 N11 C11 C12 C1 0.000 5.0 2 -MTC sp2_sp2_17 C10 C11 N11 C17 180.000 5.0 2 -MTC sp2_sp2_12 C1 C12 C13 C14 0.000 5.0 2 -MTC sp2_sp2_21 C8 C13 C14 C15 180.000 5.0 2 -MTC sp2_sp3_20 C13 C14 C15 S1 120.000 10.0 6 -MTC sp3_sp3_16 C14 C15 S1 S2 180.000 10.0 3 -MTC sp3_sp3_19 H161 C16 S3 S2 180.000 10.0 3 -MTC sp2_sp2_25 O71 C17 O72 C18 180.000 5.0 2 -MTC sp2_sp2_29 O71 C17 N11 C11 0.000 5.0 2 -MTC sp3_sp3_23 H181 C18 O72 C17 -60.000 10.0 3 -MTC other_tor_1 C1 C2 C3 C4 180.000 10.0 1 -MTC sp3_sp3_26 C15 S1 S2 S3 180.000 10.0 3 -MTC sp3_sp3_27 S1 S2 S3 C16 180.000 10.0 3 -MTC other_tor_2 C2 C3 C4 C5 90.000 10.0 1 -MTC sp2_sp2_13 C3 C4 C5 C6 180.000 5.0 2 -MTC other_tor_4 C7 C6 C5 C4 90.000 10.0 1 -MTC other_tor_6 C5 C6 C7 C8 180.000 10.0 1 -MTC sp2_sp3_17 C14 C13 C8 C7 -60.000 10.0 6 -MTC sp3_sp3_13 C7 C8 O8 HO8 180.000 10.0 3 -MTC sp3_sp3_4 C7 C8 C9 C10 -60.000 10.0 3 -MTC sp2_sp3_4 O10 C10 C9 C8 180.000 10.0 6 -MTC sp2_sp2_4 O10 C10 C11 N11 0.000 5.0 2 +MTC sp2_sp3_1 C11 C12 C1 C2 -90.000 20.0 6 +MTC sp2_sp2_1 N11 C11 C12 C1 0.000 5.0 1 +MTC sp2_sp2_2 C10 C11 N11 C17 180.000 5.0 2 +MTC sp2_sp2_3 C1 C12 C13 C14 0.000 5.0 1 +MTC sp2_sp2_4 C8 C13 C14 C15 180.000 5.0 2 +MTC sp2_sp3_2 C13 C14 C15 S1 120.000 20.0 6 +MTC sp3_sp3_1 C14 C15 S1 S2 180.000 10.0 3 +MTC sp3_sp3_2 H161 C16 S3 S2 180.000 10.0 3 +MTC sp2_sp2_5 O71 C17 O72 C18 180.000 5.0 2 +MTC sp2_sp2_6 O71 C17 N11 C11 0.000 5.0 2 +MTC sp2_sp3_3 H181 C18 O72 C17 -60.000 20.0 3 +MTC sp3_sp3_3 C15 S1 S2 S3 180.000 10.0 3 +MTC sp3_sp3_4 S1 S2 S3 C16 180.000 10.0 3 +MTC sp2_sp2_7 C3 C4 C5 C6 180.000 5.0 2 +MTC sp2_sp3_4 C14 C13 C8 C7 -60.000 20.0 6 +MTC sp3_sp3_5 C7 C8 O8 HO8 180.000 10.0 3 +MTC sp3_sp3_6 C7 C8 C9 C10 -60.000 10.0 3 +MTC sp2_sp3_5 O10 C10 C9 C8 180.000 20.0 6 +MTC sp2_sp2_8 O10 C10 C11 N11 0.000 5.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -239,67 +285,82 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -MTC chir_1 C8 O8 C7 C13 positive +MTC chir_1 C8 O8 C7 C13 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -MTC plan-1 C3 0.020 -MTC plan-1 C4 0.020 -MTC plan-1 C5 0.020 -MTC plan-1 H4 0.020 -MTC plan-2 C4 0.020 -MTC plan-2 C5 0.020 -MTC plan-2 C6 0.020 -MTC plan-2 H5 0.020 -MTC plan-3 C10 0.020 -MTC plan-3 C11 0.020 -MTC plan-3 C9 0.020 -MTC plan-3 O10 0.020 -MTC plan-4 C10 0.020 -MTC plan-4 C11 0.020 -MTC plan-4 C12 0.020 -MTC plan-4 N11 0.020 -MTC plan-5 C1 0.020 -MTC plan-5 C11 0.020 -MTC plan-5 C12 0.020 -MTC plan-5 C13 0.020 -MTC plan-6 C12 0.020 -MTC plan-6 C13 0.020 -MTC plan-6 C14 0.020 -MTC plan-6 C8 0.020 -MTC plan-7 C13 0.020 -MTC plan-7 C14 0.020 -MTC plan-7 C15 0.020 -MTC plan-7 H14 0.020 -MTC plan-8 C17 0.020 -MTC plan-8 N11 0.020 -MTC plan-8 O71 0.020 -MTC plan-8 O72 0.020 -MTC plan-9 C11 0.020 -MTC plan-9 C17 0.020 -MTC plan-9 H11 0.020 -MTC plan-9 N11 0.020 +MTC plan-1 C3 0.020 +MTC plan-1 C4 0.020 +MTC plan-1 C5 0.020 +MTC plan-1 H4 0.020 +MTC plan-2 C4 0.020 +MTC plan-2 C5 0.020 +MTC plan-2 C6 0.020 +MTC plan-2 H5 0.020 +MTC plan-3 C10 0.020 +MTC plan-3 C11 0.020 +MTC plan-3 C9 0.020 +MTC plan-3 O10 0.020 +MTC plan-4 C10 0.020 +MTC plan-4 C11 0.020 +MTC plan-4 C12 0.020 +MTC plan-4 N11 0.020 +MTC plan-5 C1 0.020 +MTC plan-5 C11 0.020 +MTC plan-5 C12 0.020 +MTC plan-5 C13 0.020 +MTC plan-6 C12 0.020 +MTC plan-6 C13 0.020 +MTC plan-6 C14 0.020 +MTC plan-6 C8 0.020 +MTC plan-7 C13 0.020 +MTC plan-7 C14 0.020 +MTC plan-7 C15 0.020 +MTC plan-7 H14 0.020 +MTC plan-8 C17 0.020 +MTC plan-8 N11 0.020 +MTC plan-8 O71 0.020 +MTC plan-8 O72 0.020 +MTC plan-9 C11 0.020 +MTC plan-9 C17 0.020 +MTC plan-9 H11 0.020 +MTC plan-9 N11 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MTC ring-1 C8 NO +MTC ring-1 C9 NO +MTC ring-1 C10 NO +MTC ring-1 C11 NO +MTC ring-1 C12 NO +MTC ring-1 C13 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -MTC SMILES ACDLabs 10.04 O=C(OC)NC2=C1\C(=C/CSSSC)C(C#CC=CC#CC1)(O)CC2=O -MTC SMILES_CANONICAL CACTVS 3.341 COC(=O)NC1=C2CC#C\C=C/C#C[C@](O)(CC1=O)\C2=C\CSSSC -MTC SMILES CACTVS 3.341 COC(=O)NC1=C2CC#CC=CC#C[C](O)(CC1=O)C2=CCSSSC -MTC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COC(=O)NC1=C\2CC#C\C=C/C#C[C@@](/C2=C/CSSSC)(CC1=O)O -MTC SMILES "OpenEye OEToolkits" 1.5.0 COC(=O)NC1=C2CC#CC=CC#CC(C2=CCSSSC)(CC1=O)O -MTC InChI InChI 1.03 InChI=1S/C18H17NO4S3/c1-23-17(21)19-16-13-8-6-4-3-5-7-10-18(22,12-15(16)20)14(13)9-11-25-26-24-2/h3,5,9,22H,8,11-12H2,1-2H3,(H,19,21)/b5-3-,14-9+/t18-/m0/s1 -MTC InChIKey InChI 1.03 PNQXYYVQKWQRKL-LUWMVQLVSA-N +MTC SMILES ACDLabs 10.04 "O=C(OC)NC2=C1\C(=C/CSSSC)C(C#CC=CC#CC1)(O)CC2=O" +MTC SMILES_CANONICAL CACTVS 3.341 "COC(=O)NC1=C2CC#C\C=C/C#C[C@](O)(CC1=O)\C2=C\CSSSC" +MTC SMILES CACTVS 3.341 "COC(=O)NC1=C2CC#CC=CC#C[C](O)(CC1=O)C2=CCSSSC" +MTC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COC(=O)NC1=C\2CC#C\C=C/C#C[C@@](/C2=C/CSSSC)(CC1=O)O" +MTC SMILES "OpenEye OEToolkits" 1.5.0 "COC(=O)NC1=C2CC#CC=CC#CC(C2=CCSSSC)(CC1=O)O" +MTC InChI InChI 1.03 "InChI=1S/C18H17NO4S3/c1-23-17(21)19-16-13-8-6-4-3-5-7-10-18(22,12-15(16)20)14(13)9-11-25-26-24-2/h3,5,9,22H,8,11-12H2,1-2H3,(H,19,21)/b5-3-,14-9+/t18-/m0/s1" +MTC InChIKey InChI 1.03 PNQXYYVQKWQRKL-LUWMVQLVSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MTC acedrg 243 "dictionary generator" -MTC acedrg_database 11 "data source" -MTC rdkit 2017.03.2 "Chemoinformatics tool" -MTC refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MTC acedrg 326 "dictionary generator" +MTC acedrg_database 12 "data source" +MTC rdkit 2023.03.3 "Chemoinformatics tool" +MTC servalcat 0.4.120 'optimization tool' diff --git a/n/N05.cif b/n/N05.cif index ce79d6154..e46abf47e 100644 --- a/n/N05.cif +++ b/n/N05.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,158 +7,228 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -N05 N05 "3-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidin-4-yl]propanoic acid" NON-POLYMER 63 34 . -# +N05 N05 "3-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidin-4-yl]propanoic acid" NON-POLYMER 63 34 . + data_comp_N05 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -N05 O33 O OC -1 38.259 42.713 26.743 -N05 C31 C C 0 38.713 43.765 26.249 -N05 O32 O O 0 39.919 44.080 26.287 -N05 C30 C CH2 0 37.744 44.712 25.564 -N05 C29 C CH2 0 37.416 44.348 24.112 -N05 C26 C CH1 0 36.620 45.407 23.356 -N05 C25 C CH2 0 36.642 45.160 21.849 -N05 C24 C CH2 0 35.804 46.168 21.085 -N05 C27 C CH2 0 35.175 45.487 23.841 -N05 C28 C CH2 0 34.368 46.505 23.061 -N05 N23 N NR6 0 34.420 46.202 21.612 -N05 C19 C CR6 0 33.297 45.960 20.840 -N05 C34 C CR16 0 33.052 46.707 19.684 -N05 C18 C CR6 0 31.933 46.444 18.942 -N05 F21 F F 0 31.699 47.174 17.817 -N05 C17 C CR16 0 31.038 45.465 19.291 -N05 C20 C CR16 0 32.389 44.957 21.208 -N05 C16 C CR6 0 31.237 44.713 20.454 -N05 C4 C CT 0 30.270 43.571 20.903 -N05 C14 C CH1 0 28.874 43.571 20.180 -N05 C22 C CH3 0 28.007 42.328 20.411 -N05 C15 C CH3 0 28.007 44.799 20.457 -N05 C3 C CR6 0 30.939 42.241 20.518 -N05 C8 C CSP 0 31.470 42.091 19.215 -N05 N9 N NSP 0 31.854 41.970 18.139 -N05 C2 C CR6 0 31.030 41.150 21.391 -N05 N7 N NH2 0 31.572 39.951 21.150 -N05 C5 C CR56 0 30.055 43.595 22.396 -N05 C10 C CR5 0 29.747 44.579 23.311 -N05 C13 C CH3 0 29.469 46.031 23.136 -N05 N11 N NR5 0 29.717 43.971 24.512 -N05 N12 N NRD5 0 30.005 42.642 24.420 -N05 C6 C CR56 0 30.217 42.423 23.139 -N05 O1 O O2 0 30.541 41.181 22.666 -N05 H2 H H 0 38.125 45.616 25.584 -N05 H3 H H 0 36.910 44.731 26.081 -N05 H4 H H 0 36.904 43.511 24.104 -N05 H5 H H 0 38.255 44.187 23.629 -N05 H6 H H 0 37.042 46.276 23.524 -N05 H7 H H 0 37.567 45.202 21.535 -N05 H8 H H 0 36.309 44.259 21.671 -N05 H9 H H 0 35.788 45.926 20.134 -N05 H10 H H 0 36.206 47.059 21.169 -N05 H11 H H 0 35.169 45.727 24.788 -N05 H12 H H 0 34.761 44.607 23.753 -N05 H13 H H 0 34.732 47.402 23.218 -N05 H14 H H 0 33.436 46.492 23.369 -N05 H15 H H 0 33.657 47.382 19.425 -N05 H16 H H 0 30.283 45.320 18.761 -N05 H17 H H 0 32.554 44.454 21.988 -N05 H18 H H 0 29.037 43.578 19.209 -N05 H19 H H 0 28.052 42.051 21.340 -N05 H20 H H 0 28.317 41.602 19.843 -N05 H21 H H 0 27.082 42.529 20.185 -N05 H22 H H 0 28.549 45.605 20.453 -N05 H23 H H 0 27.578 44.705 21.326 -N05 H24 H H 0 27.322 44.873 19.770 -N05 H25 H H 0 31.098 39.231 21.256 -N05 H26 H H 0 32.396 39.891 20.887 -N05 H27 H H 0 29.707 46.504 23.946 -N05 H28 H H 0 28.527 46.160 22.954 -N05 H29 H H 0 29.990 46.377 22.398 -N05 H30 H H 0 29.532 44.374 25.290 +N05 O33 O1 O OC -1 38.814 43.370 27.126 +N05 C31 C1 C C 0 39.318 44.167 26.308 +N05 O32 O2 O O 0 40.540 44.217 26.053 +N05 C30 C2 C CH2 0 38.393 45.129 25.585 +N05 C29 C3 C CH2 0 37.896 44.609 24.232 +N05 C26 C4 C CH1 0 36.775 45.457 23.577 +N05 C25 C5 C CH2 0 36.883 45.518 22.047 +N05 C24 C6 C CH2 0 35.772 46.343 21.404 +N05 C27 C7 C CH2 0 35.360 44.995 23.954 +N05 C28 C8 C CH2 0 34.276 45.851 23.307 +N05 N23 N1 N NH0 0 34.413 45.894 21.822 +N05 C19 C9 C CR6 0 33.286 45.687 20.887 +N05 C34 C10 C CR16 0 33.246 46.313 19.632 +N05 C18 C11 C CR6 0 32.184 46.085 18.788 +N05 F21 F1 F F 0 32.164 46.732 17.592 +N05 C17 C12 C CR16 0 31.159 45.231 19.092 +N05 C20 C13 C CR16 0 32.236 44.796 21.165 +N05 C16 C14 C CR6 0 31.140 44.573 20.322 +N05 C4 C15 C CT 0 30.029 43.565 20.765 +N05 C14 C16 C CH1 0 28.592 43.647 20.061 +N05 C22 C17 C CH3 0 27.534 42.562 20.426 +N05 C15 C18 C CH3 0 27.862 45.014 20.106 +N05 C3 C19 C CR6 0 30.616 42.183 20.339 +N05 C8 C20 C CSP 0 31.137 42.020 19.027 +N05 N9 N2 N NSP 0 31.555 41.888 17.970 +N05 C2 C21 C CR6 0 30.603 41.090 21.160 +N05 N7 N3 N NH2 0 30.942 39.827 20.866 +N05 C5 C22 C CR56 0 29.841 43.578 22.272 +N05 C10 C23 C CR5 0 29.590 44.518 23.258 +N05 C13 C24 C CH3 0 29.396 45.993 23.240 +N05 N11 N4 N NH1 0 29.559 43.846 24.424 +N05 N12 N5 N N20 0 29.772 42.510 24.293 +N05 C6 C25 C CR56 0 29.930 42.374 22.990 +N05 O1 O3 O O 0 30.205 41.140 22.472 +N05 H2 H2 H H 0 37.622 45.313 26.164 +N05 H3 H3 H H 0 38.871 45.975 25.443 +N05 H4 H4 H H 0 38.662 44.571 23.618 +N05 H5 H5 H H 0 37.571 43.689 24.349 +N05 H6 H6 H H 0 36.878 46.381 23.909 +N05 H7 H7 H H 0 37.748 45.909 21.806 +N05 H8 H8 H H 0 36.856 44.608 21.685 +N05 H9 H9 H H 0 35.891 47.293 21.644 +N05 H10 H10 H H 0 35.862 46.269 20.426 +N05 H11 H11 H H 0 35.240 44.062 23.680 +N05 H12 H12 H H 0 35.260 45.035 24.927 +N05 H13 H13 H H 0 33.395 45.491 23.557 +N05 H14 H14 H H 0 34.331 46.769 23.665 +N05 H15 H15 H H 0 33.919 46.928 19.361 +N05 H16 H16 H H 0 30.461 45.105 18.479 +N05 H17 H17 H H 0 32.246 44.349 21.989 +N05 H18 H18 H H 0 28.741 43.502 19.092 +N05 H19 H19 H H 0 26.764 42.638 19.835 +N05 H20 H20 H H 0 27.245 42.677 21.348 +N05 H21 H21 H H 0 27.917 41.677 20.321 +N05 H22 H22 H H 0 28.495 45.732 19.949 +N05 H23 H23 H H 0 27.449 45.144 20.978 +N05 H24 H24 H H 0 27.175 45.044 19.417 +N05 H25 H25 H H 0 30.902 39.202 21.476 +N05 H26 H26 H H 0 31.202 39.606 20.065 +N05 H27 H27 H H 0 28.631 46.224 23.784 +N05 H28 H28 H H 0 29.251 46.296 22.335 +N05 H29 H29 H H 0 30.184 46.424 23.597 +N05 H30 H30 H H 0 29.414 44.210 25.209 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +N05 O33 O(CCO) +N05 C31 C(CCHH)(O)2 +N05 O32 O(CCO) +N05 C30 C(CC[6]HH)(COO)(H)2 +N05 C29 C(C[6]C[6]2H)(CCHH)(H)2 +N05 C26 C[6](C[6]C[6]HH)2(CCHH)(H){1|N<3>,4|H<1>} +N05 C25 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +N05 C24 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{2|C<3>,2|C<4>,3|H<1>} +N05 C27 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +N05 C28 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{2|C<3>,2|C<4>,3|H<1>} +N05 N23 N[6](C[6a]C[6a]2)(C[6]C[6]HH)2{1|C<4>,2|C<3>,6|H<1>} +N05 C19 C[6a](C[6a]C[6a]H)2(N[6]C[6]2){1|C<3>,1|F<1>,3|C<4>,4|H<1>} +N05 C34 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]F)(H){1|C<3>,2|C<4>,2|H<1>} +N05 C18 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|C<4>,1|N<3>} +N05 F21 F(C[6a]C[6a]2) +N05 C17 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]F)(H){1|C<4>,2|H<1>,3|C<3>} +N05 C20 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]N[6])(H){2|H<1>,3|C<3>,3|C<4>} +N05 C16 C[6a](C[6]C[5a,6]C[6]C)(C[6a]C[6a]H)2{1|C<2>,1|F<1>,1|N<3>,4|C<3>} +N05 C4 C[6](C[5a,6]C[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]C)(CCCH){1|C<4>,1|N<2>,1|O<2>,2|C<3>,2|H<1>,2|N<3>} +N05 C14 C(C[6]C[5a,6]C[6a]C[6])(CH3)2(H) +N05 C22 C(CC[6]CH)(H)3 +N05 C15 C(CC[6]CH)(H)3 +N05 C3 C[6](C[6]C[5a,6]C[6a]C)(C[6]O[6]N)(CN){4|C<3>} +N05 C8 C(C[6]C[6]2)(N) +N05 N9 N(CC[6]) +N05 C2 C[6](O[6]C[5a,6])(C[6]C[6]C)(NHH){1|C<4>,1|N<2>,2|C<3>} +N05 N7 N(C[6]C[6]O[6])(H)2 +N05 C5 C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]C)(C[5a]N[5a]C){1|C<2>,1|H<1>,3|C<3>} +N05 C10 C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3){1|C<4>,1|O<2>,2|C<3>} +N05 C13 C(C[5a]C[5a,6]N[5a])(H)3 +N05 N11 N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<4>,1|O<2>} +N05 N12 N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H){1|C<3>,2|C<4>} +N05 C6 C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a])(O[6]C[6]){1|H<1>,1|N<3>,2|C<3>,2|C<4>} +N05 O1 O[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]N){1|C<2>,1|C<3>,1|C<4>,1|N<3>} +N05 H2 H(CCCH) +N05 H3 H(CCCH) +N05 H4 H(CC[6]CH) +N05 H5 H(CC[6]CH) +N05 H6 H(C[6]C[6]2C) +N05 H7 H(C[6]C[6]2H) +N05 H8 H(C[6]C[6]2H) +N05 H9 H(C[6]C[6]N[6]H) +N05 H10 H(C[6]C[6]N[6]H) +N05 H11 H(C[6]C[6]2H) +N05 H12 H(C[6]C[6]2H) +N05 H13 H(C[6]C[6]N[6]H) +N05 H14 H(C[6]C[6]N[6]H) +N05 H15 H(C[6a]C[6a]2) +N05 H16 H(C[6a]C[6a]2) +N05 H17 H(C[6a]C[6a]2) +N05 H18 H(CC[6]CC) +N05 H19 H(CCHH) +N05 H20 H(CCHH) +N05 H21 H(CCHH) +N05 H22 H(CCHH) +N05 H23 H(CCHH) +N05 H24 H(CCHH) +N05 H25 H(NC[6]H) +N05 H26 H(NC[6]H) +N05 H27 H(CC[5a]HH) +N05 H28 H(CC[5a]HH) +N05 H29 H(CC[5a]HH) +N05 H30 H(N[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -N05 C8 N9 TRIPLE n 1.149 0.0200 1.149 0.0200 -N05 C18 F21 SINGLE n 1.361 0.0100 1.361 0.0100 -N05 C3 C8 SINGLE n 1.413 0.0100 1.413 0.0100 -N05 C18 C17 SINGLE y 1.368 0.0100 1.368 0.0100 -N05 C34 C18 DOUBLE y 1.368 0.0111 1.368 0.0111 -N05 C17 C16 DOUBLE y 1.387 0.0100 1.387 0.0100 -N05 C2 N7 SINGLE n 1.337 0.0100 1.337 0.0100 -N05 C3 C2 DOUBLE n 1.373 0.0200 1.373 0.0200 -N05 C4 C3 SINGLE n 1.510 0.0182 1.510 0.0182 -N05 C14 C22 SINGLE n 1.522 0.0129 1.522 0.0129 -N05 C4 C14 SINGLE n 1.540 0.0145 1.540 0.0145 -N05 C14 C15 SINGLE n 1.522 0.0129 1.522 0.0129 -N05 C2 O1 SINGLE n 1.362 0.0100 1.362 0.0100 -N05 C19 C34 SINGLE y 1.398 0.0122 1.398 0.0122 -N05 C16 C4 SINGLE n 1.547 0.0100 1.547 0.0100 -N05 C20 C16 SINGLE y 1.387 0.0100 1.387 0.0100 -N05 C4 C5 SINGLE n 1.500 0.0100 1.500 0.0100 -N05 C19 C20 DOUBLE y 1.398 0.0122 1.398 0.0122 -N05 N23 C19 SINGLE n 1.379 0.0200 1.379 0.0200 -N05 C6 O1 SINGLE n 1.368 0.0100 1.368 0.0100 -N05 C24 N23 SINGLE n 1.475 0.0200 1.475 0.0200 -N05 C25 C24 SINGLE n 1.512 0.0167 1.512 0.0167 -N05 C5 C6 SINGLE y 1.396 0.0200 1.396 0.0200 -N05 C5 C10 DOUBLE y 1.381 0.0187 1.381 0.0187 -N05 C28 N23 SINGLE n 1.475 0.0200 1.475 0.0200 -N05 N12 C6 DOUBLE y 1.314 0.0100 1.314 0.0100 -N05 C26 C25 SINGLE n 1.524 0.0100 1.524 0.0100 -N05 C10 C13 SINGLE n 1.487 0.0100 1.487 0.0100 -N05 C10 N11 SINGLE y 1.348 0.0100 1.348 0.0100 -N05 C27 C28 SINGLE n 1.512 0.0167 1.512 0.0167 -N05 N11 N12 SINGLE y 1.361 0.0100 1.361 0.0100 -N05 C26 C27 SINGLE n 1.524 0.0100 1.524 0.0100 -N05 C29 C26 SINGLE n 1.525 0.0100 1.525 0.0100 -N05 C30 C29 SINGLE n 1.532 0.0123 1.532 0.0123 -N05 C31 C30 SINGLE n 1.519 0.0109 1.519 0.0109 -N05 C31 O32 DOUBLE n 1.247 0.0187 1.247 0.0187 -N05 O33 C31 SINGLE n 1.247 0.0187 1.247 0.0187 -N05 C30 H2 SINGLE n 1.089 0.0100 0.981 0.0185 -N05 C30 H3 SINGLE n 1.089 0.0100 0.981 0.0185 -N05 C29 H4 SINGLE n 1.089 0.0100 0.981 0.0200 -N05 C29 H5 SINGLE n 1.089 0.0100 0.981 0.0200 -N05 C26 H6 SINGLE n 1.089 0.0100 0.981 0.0100 -N05 C25 H7 SINGLE n 1.089 0.0100 0.977 0.0102 -N05 C25 H8 SINGLE n 1.089 0.0100 0.977 0.0102 -N05 C24 H9 SINGLE n 1.089 0.0100 0.981 0.0110 -N05 C24 H10 SINGLE n 1.089 0.0100 0.981 0.0110 -N05 C27 H11 SINGLE n 1.089 0.0100 0.977 0.0102 -N05 C27 H12 SINGLE n 1.089 0.0100 0.977 0.0102 -N05 C28 H13 SINGLE n 1.089 0.0100 0.981 0.0110 -N05 C28 H14 SINGLE n 1.089 0.0100 0.981 0.0110 -N05 C34 H15 SINGLE n 1.082 0.0130 0.943 0.0168 -N05 C17 H16 SINGLE n 1.082 0.0130 0.940 0.0200 -N05 C20 H17 SINGLE n 1.082 0.0130 0.943 0.0168 -N05 C14 H18 SINGLE n 1.089 0.0100 0.988 0.0188 -N05 C22 H19 SINGLE n 1.089 0.0100 0.973 0.0146 -N05 C22 H20 SINGLE n 1.089 0.0100 0.973 0.0146 -N05 C22 H21 SINGLE n 1.089 0.0100 0.973 0.0146 -N05 C15 H22 SINGLE n 1.089 0.0100 0.973 0.0146 -N05 C15 H23 SINGLE n 1.089 0.0100 0.973 0.0146 -N05 C15 H24 SINGLE n 1.089 0.0100 0.973 0.0146 -N05 N7 H25 SINGLE n 1.016 0.0100 0.868 0.0193 -N05 N7 H26 SINGLE n 1.016 0.0100 0.868 0.0193 -N05 C13 H27 SINGLE n 1.089 0.0100 0.968 0.0120 -N05 C13 H28 SINGLE n 1.089 0.0100 0.968 0.0120 -N05 C13 H29 SINGLE n 1.089 0.0100 0.968 0.0120 -N05 N11 H30 SINGLE n 1.016 0.0100 0.896 0.0200 +N05 C8 N9 TRIPLE n 1.144 0.0144 1.144 0.0144 +N05 C18 F21 SINGLE n 1.360 0.0122 1.360 0.0122 +N05 C3 C8 SINGLE n 1.416 0.0100 1.416 0.0100 +N05 C18 C17 SINGLE y 1.372 0.0102 1.372 0.0102 +N05 C34 C18 DOUBLE y 1.379 0.0100 1.379 0.0100 +N05 C17 C16 DOUBLE y 1.389 0.0100 1.389 0.0100 +N05 C2 N7 SINGLE n 1.336 0.0100 1.336 0.0100 +N05 C3 C2 DOUBLE n 1.358 0.0100 1.358 0.0100 +N05 C4 C3 SINGLE n 1.522 0.0165 1.522 0.0165 +N05 C14 C22 SINGLE n 1.526 0.0167 1.526 0.0167 +N05 C4 C14 SINGLE n 1.542 0.0152 1.542 0.0152 +N05 C14 C15 SINGLE n 1.526 0.0167 1.526 0.0167 +N05 C2 O1 SINGLE n 1.368 0.0100 1.368 0.0100 +N05 C19 C34 SINGLE y 1.395 0.0113 1.395 0.0113 +N05 C16 C4 SINGLE n 1.543 0.0100 1.543 0.0100 +N05 C20 C16 SINGLE y 1.391 0.0100 1.391 0.0100 +N05 C4 C5 SINGLE n 1.505 0.0100 1.505 0.0100 +N05 C19 C20 DOUBLE y 1.393 0.0113 1.393 0.0113 +N05 N23 C19 SINGLE n 1.402 0.0200 1.402 0.0200 +N05 C6 O1 SINGLE n 1.367 0.0100 1.367 0.0100 +N05 C24 N23 SINGLE n 1.466 0.0130 1.466 0.0130 +N05 C25 C24 SINGLE n 1.520 0.0100 1.520 0.0100 +N05 C5 C6 SINGLE y 1.395 0.0200 1.395 0.0200 +N05 C5 C10 DOUBLE y 1.379 0.0100 1.379 0.0100 +N05 C28 N23 SINGLE n 1.466 0.0130 1.466 0.0130 +N05 N12 C6 DOUBLE y 1.320 0.0100 1.320 0.0100 +N05 C26 C25 SINGLE n 1.527 0.0100 1.527 0.0100 +N05 C10 C13 SINGLE n 1.486 0.0100 1.486 0.0100 +N05 C10 N11 SINGLE y 1.348 0.0100 1.348 0.0100 +N05 C27 C28 SINGLE n 1.520 0.0100 1.520 0.0100 +N05 N11 N12 SINGLE y 1.361 0.0100 1.361 0.0100 +N05 C26 C27 SINGLE n 1.527 0.0100 1.527 0.0100 +N05 C29 C26 SINGLE n 1.522 0.0166 1.522 0.0166 +N05 C30 C29 SINGLE n 1.521 0.0188 1.521 0.0188 +N05 C31 C30 SINGLE n 1.518 0.0135 1.518 0.0135 +N05 C31 O32 DOUBLE n 1.249 0.0161 1.249 0.0161 +N05 O33 C31 SINGLE n 1.249 0.0161 1.249 0.0161 +N05 C30 H2 SINGLE n 1.092 0.0100 0.981 0.0172 +N05 C30 H3 SINGLE n 1.092 0.0100 0.981 0.0172 +N05 C29 H4 SINGLE n 1.092 0.0100 0.981 0.0145 +N05 C29 H5 SINGLE n 1.092 0.0100 0.981 0.0145 +N05 C26 H6 SINGLE n 1.092 0.0100 0.986 0.0100 +N05 C25 H7 SINGLE n 1.092 0.0100 0.979 0.0100 +N05 C25 H8 SINGLE n 1.092 0.0100 0.979 0.0100 +N05 C24 H9 SINGLE n 1.092 0.0100 0.986 0.0112 +N05 C24 H10 SINGLE n 1.092 0.0100 0.986 0.0112 +N05 C27 H11 SINGLE n 1.092 0.0100 0.979 0.0100 +N05 C27 H12 SINGLE n 1.092 0.0100 0.979 0.0100 +N05 C28 H13 SINGLE n 1.092 0.0100 0.986 0.0112 +N05 C28 H14 SINGLE n 1.092 0.0100 0.986 0.0112 +N05 C34 H15 SINGLE n 1.085 0.0150 0.954 0.0200 +N05 C17 H16 SINGLE n 1.085 0.0150 0.940 0.0182 +N05 C20 H17 SINGLE n 1.085 0.0150 0.942 0.0153 +N05 C14 H18 SINGLE n 1.092 0.0100 0.992 0.0178 +N05 C22 H19 SINGLE n 1.092 0.0100 0.972 0.0156 +N05 C22 H20 SINGLE n 1.092 0.0100 0.972 0.0156 +N05 C22 H21 SINGLE n 1.092 0.0100 0.972 0.0156 +N05 C15 H22 SINGLE n 1.092 0.0100 0.972 0.0156 +N05 C15 H23 SINGLE n 1.092 0.0100 0.972 0.0156 +N05 C15 H24 SINGLE n 1.092 0.0100 0.972 0.0156 +N05 N7 H25 SINGLE n 1.013 0.0120 0.872 0.0200 +N05 N7 H26 SINGLE n 1.013 0.0120 0.872 0.0200 +N05 C13 H27 SINGLE n 1.092 0.0100 0.967 0.0110 +N05 C13 H28 SINGLE n 1.092 0.0100 0.967 0.0110 +N05 C13 H29 SINGLE n 1.092 0.0100 0.967 0.0110 +N05 N11 H30 SINGLE n 1.013 0.0120 0.877 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -167,126 +236,127 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -N05 C30 C31 O32 118.187 1.67 -N05 C30 C31 O33 118.187 1.67 -N05 O32 C31 O33 123.625 1.50 -N05 C29 C30 C31 114.504 2.22 -N05 C29 C30 H2 108.701 1.50 -N05 C29 C30 H3 108.701 1.50 -N05 C31 C30 H2 108.416 1.50 -N05 C31 C30 H3 108.416 1.50 -N05 H2 C30 H3 107.544 1.50 -N05 C26 C29 C30 114.301 2.00 -N05 C26 C29 H4 108.473 1.50 -N05 C26 C29 H5 108.473 1.50 -N05 C30 C29 H4 108.885 1.50 -N05 C30 C29 H5 108.885 1.50 -N05 H4 C29 H5 107.696 1.50 -N05 C25 C26 C27 109.024 1.50 -N05 C25 C26 C29 112.003 1.50 -N05 C25 C26 H6 107.879 1.50 -N05 C27 C26 C29 112.003 1.50 -N05 C27 C26 H6 107.879 1.50 -N05 C29 C26 H6 107.857 1.50 -N05 C24 C25 C26 111.945 1.50 -N05 C24 C25 H7 109.561 1.50 -N05 C24 C25 H8 109.561 1.50 -N05 C26 C25 H7 109.093 1.50 -N05 C26 C25 H8 109.093 1.50 -N05 H7 C25 H8 107.890 1.50 -N05 N23 C24 C25 110.478 1.50 -N05 N23 C24 H9 109.189 1.50 -N05 N23 C24 H10 109.189 1.50 -N05 C25 C24 H9 109.381 1.50 -N05 C25 C24 H10 109.381 1.50 -N05 H9 C24 H10 108.202 1.50 -N05 C28 C27 C26 111.945 1.50 -N05 C28 C27 H11 109.561 1.50 -N05 C28 C27 H12 109.561 1.50 -N05 C26 C27 H11 109.093 1.50 -N05 C26 C27 H12 109.093 1.50 -N05 H11 C27 H12 107.890 1.50 -N05 N23 C28 C27 110.478 1.50 -N05 N23 C28 H13 109.189 1.50 -N05 N23 C28 H14 109.189 1.50 -N05 C27 C28 H13 109.381 1.50 -N05 C27 C28 H14 109.381 1.50 -N05 H13 C28 H14 108.202 1.50 -N05 C19 N23 C24 123.474 1.63 -N05 C19 N23 C28 123.474 1.63 -N05 C24 N23 C28 113.053 1.54 -N05 C34 C19 C20 119.380 1.81 -N05 C34 C19 N23 120.310 1.79 -N05 C20 C19 N23 120.310 1.79 -N05 C18 C34 C19 120.366 1.50 -N05 C18 C34 H15 120.372 1.50 -N05 C19 C34 H15 119.263 1.50 -N05 F21 C18 C17 118.693 1.50 -N05 F21 C18 C34 118.925 1.50 -N05 C17 C18 C34 122.382 1.50 -N05 C18 C17 C16 119.258 1.50 -N05 C18 C17 H16 120.819 1.50 -N05 C16 C17 H16 119.923 1.50 -N05 C16 C20 C19 119.915 1.53 -N05 C16 C20 H17 119.886 1.50 -N05 C19 C20 H17 120.200 1.50 -N05 C17 C16 C4 120.650 1.78 -N05 C17 C16 C20 118.700 1.50 -N05 C4 C16 C20 120.650 1.78 -N05 C3 C4 C14 110.115 2.66 -N05 C3 C4 C16 111.501 2.34 -N05 C3 C4 C5 110.054 2.92 -N05 C14 C4 C16 110.263 2.03 -N05 C14 C4 C5 111.002 2.24 -N05 C16 C4 C5 112.967 1.87 -N05 C22 C14 C4 113.198 2.74 -N05 C22 C14 C15 110.284 1.50 -N05 C22 C14 H18 107.250 1.50 -N05 C4 C14 C15 113.198 2.74 -N05 C4 C14 H18 109.342 1.50 -N05 C15 C14 H18 107.250 1.50 -N05 C14 C22 H19 109.595 1.50 -N05 C14 C22 H20 109.595 1.50 -N05 C14 C22 H21 109.595 1.50 -N05 H19 C22 H20 109.356 1.50 -N05 H19 C22 H21 109.356 1.50 -N05 H20 C22 H21 109.356 1.50 -N05 C14 C15 H22 109.595 1.50 -N05 C14 C15 H23 109.595 1.50 -N05 C14 C15 H24 109.595 1.50 -N05 H22 C15 H23 109.356 1.50 -N05 H22 C15 H24 109.356 1.50 -N05 H23 C15 H24 109.356 1.50 -N05 C8 C3 C2 118.787 1.50 -N05 C8 C3 C4 119.591 2.34 -N05 C2 C3 C4 121.623 3.00 -N05 N9 C8 C3 177.512 1.74 -N05 N7 C2 C3 127.668 1.50 -N05 N7 C2 O1 109.961 1.50 -N05 C3 C2 O1 122.371 1.50 -N05 C2 N7 H25 120.064 1.50 -N05 C2 N7 H26 120.064 1.50 -N05 H25 N7 H26 119.872 1.63 -N05 C4 C5 C6 121.895 2.35 -N05 C4 C5 C10 130.562 2.34 -N05 C6 C5 C10 107.543 1.55 -N05 C5 C10 C13 129.337 1.75 -N05 C5 C10 N11 107.798 1.64 -N05 C13 C10 N11 122.865 1.50 -N05 C10 C13 H27 109.478 1.50 -N05 C10 C13 H28 109.478 1.50 -N05 C10 C13 H29 109.478 1.50 -N05 H27 C13 H28 109.368 1.50 -N05 H27 C13 H29 109.368 1.50 -N05 H28 C13 H29 109.368 1.50 -N05 C10 N11 N12 112.104 1.50 -N05 C10 N11 H30 125.186 1.50 -N05 N12 N11 H30 122.711 2.50 -N05 C6 N12 N11 103.666 1.50 -N05 O1 C6 C5 129.470 1.70 -N05 O1 C6 N12 121.641 1.50 -N05 C5 C6 N12 108.889 2.33 -N05 C2 O1 C6 115.727 1.50 +N05 C30 C31 O32 118.194 3.00 +N05 C30 C31 O33 118.194 3.00 +N05 O32 C31 O33 123.612 1.82 +N05 C29 C30 C31 113.560 3.00 +N05 C29 C30 H2 108.829 1.50 +N05 C29 C30 H3 108.829 1.50 +N05 C31 C30 H2 108.531 1.50 +N05 C31 C30 H3 108.531 1.50 +N05 H2 C30 H3 107.755 1.50 +N05 C26 C29 C30 113.667 1.50 +N05 C26 C29 H4 108.442 1.50 +N05 C26 C29 H5 108.442 1.50 +N05 C30 C29 H4 108.913 1.50 +N05 C30 C29 H5 108.913 1.50 +N05 H4 C29 H5 107.697 1.50 +N05 C25 C26 C27 108.885 1.50 +N05 C25 C26 C29 112.099 1.89 +N05 C25 C26 H6 107.840 1.50 +N05 C27 C26 C29 112.099 1.89 +N05 C27 C26 H6 107.840 1.50 +N05 C29 C26 H6 107.708 1.50 +N05 C24 C25 C26 112.013 1.50 +N05 C24 C25 H7 109.321 1.50 +N05 C24 C25 H8 109.321 1.50 +N05 C26 C25 H7 109.079 1.50 +N05 C26 C25 H8 109.079 1.50 +N05 H7 C25 H8 107.941 1.50 +N05 N23 C24 C25 110.495 1.50 +N05 N23 C24 H9 109.518 1.50 +N05 N23 C24 H10 109.518 1.50 +N05 C25 C24 H9 109.494 1.50 +N05 C25 C24 H10 109.494 1.50 +N05 H9 C24 H10 108.210 1.50 +N05 C28 C27 C26 112.013 1.50 +N05 C28 C27 H11 109.321 1.50 +N05 C28 C27 H12 109.321 1.50 +N05 C26 C27 H11 109.079 1.50 +N05 C26 C27 H12 109.079 1.50 +N05 H11 C27 H12 107.941 1.50 +N05 N23 C28 C27 110.495 1.50 +N05 N23 C28 H13 109.518 1.50 +N05 N23 C28 H14 109.518 1.50 +N05 C27 C28 H13 109.494 1.50 +N05 C27 C28 H14 109.494 1.50 +N05 H13 C28 H14 108.210 1.50 +N05 C19 N23 C24 122.685 3.00 +N05 C19 N23 C28 122.685 3.00 +N05 C24 N23 C28 114.630 2.38 +N05 C34 C19 C20 119.653 3.00 +N05 C34 C19 N23 120.174 2.31 +N05 C20 C19 N23 120.174 2.31 +N05 C18 C34 C19 118.926 1.50 +N05 C18 C34 H15 119.726 1.50 +N05 C19 C34 H15 121.348 1.50 +N05 F21 C18 C17 119.027 1.50 +N05 F21 C18 C34 118.382 1.50 +N05 C17 C18 C34 122.592 1.50 +N05 C18 C17 C16 119.589 1.50 +N05 C18 C17 H16 120.629 1.50 +N05 C16 C17 H16 119.782 1.50 +N05 C16 C20 C19 120.328 3.00 +N05 C16 C20 H17 119.662 1.50 +N05 C19 C20 H17 120.010 1.50 +N05 C17 C16 C4 120.544 3.00 +N05 C17 C16 C20 118.913 1.50 +N05 C4 C16 C20 120.544 3.00 +N05 C3 C4 C14 109.982 3.00 +N05 C3 C4 C16 108.926 3.00 +N05 C3 C4 C5 109.066 3.00 +N05 C14 C4 C16 110.218 3.00 +N05 C14 C4 C5 110.911 3.00 +N05 C16 C4 C5 112.017 2.58 +N05 C22 C14 C4 113.226 3.00 +N05 C22 C14 C15 110.590 1.91 +N05 C22 C14 H18 107.442 1.84 +N05 C4 C14 C15 113.226 3.00 +N05 C4 C14 H18 109.325 1.50 +N05 C15 C14 H18 107.442 1.84 +N05 C14 C22 H19 109.562 1.50 +N05 C14 C22 H20 109.562 1.50 +N05 C14 C22 H21 109.562 1.50 +N05 H19 C22 H20 109.348 1.81 +N05 H19 C22 H21 109.348 1.81 +N05 H20 C22 H21 109.348 1.81 +N05 C14 C15 H22 109.562 1.50 +N05 C14 C15 H23 109.562 1.50 +N05 C14 C15 H24 109.562 1.50 +N05 H22 C15 H23 109.348 1.81 +N05 H22 C15 H24 109.348 1.81 +N05 H23 C15 H24 109.348 1.81 +N05 C8 C3 C2 119.012 1.50 +N05 C8 C3 C4 119.001 3.00 +N05 C2 C3 C4 121.987 3.00 +N05 N9 C8 C3 180.000 3.00 +N05 N7 C2 C3 127.521 1.50 +N05 N7 C2 O1 109.594 1.50 +N05 C3 C2 O1 122.885 1.50 +N05 C2 N7 H25 120.116 1.96 +N05 C2 N7 H26 120.116 1.96 +N05 H25 N7 H26 119.768 3.00 +N05 C4 C5 C6 123.845 3.00 +N05 C4 C5 C10 131.581 3.00 +N05 C6 C5 C10 104.574 1.50 +N05 C5 C10 C13 131.813 1.50 +N05 C5 C10 N11 106.701 1.50 +N05 C13 C10 N11 121.486 1.50 +N05 C10 C13 H27 109.472 1.50 +N05 C10 C13 H28 109.472 1.50 +N05 C10 C13 H29 109.472 1.50 +N05 H27 C13 H28 109.401 1.50 +N05 H27 C13 H29 109.401 1.50 +N05 H28 C13 H29 109.401 1.50 +N05 C10 N11 N12 113.577 1.50 +N05 C10 N11 H30 125.025 3.00 +N05 N12 N11 H30 121.398 3.00 +N05 C6 N12 N11 101.909 1.50 +N05 O1 C6 C5 126.691 1.50 +N05 O1 C6 N12 120.069 1.50 +N05 C5 C6 N12 113.240 1.50 +N05 C2 O1 C6 115.413 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -297,39 +367,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -N05 sp2_sp2_13 C34 C19 N23 C24 180.000 5.0 2 -N05 const_13 C20 C19 C34 C18 0.000 10.0 2 -N05 const_33 C34 C19 C20 C16 0.000 10.0 2 -N05 const_19 F21 C18 C34 C19 180.000 10.0 2 -N05 const_22 C16 C17 C18 F21 180.000 10.0 2 -N05 const_27 C4 C16 C17 C18 180.000 10.0 2 -N05 const_29 C17 C16 C20 C19 0.000 10.0 2 -N05 sp2_sp3_20 C17 C16 C4 C14 -90.000 10.0 6 -N05 sp3_sp3_40 C22 C14 C4 C3 60.000 10.0 3 -N05 sp2_sp3_17 C8 C3 C4 C14 -60.000 10.0 6 -N05 sp2_sp3_26 C6 C5 C4 C14 120.000 10.0 6 -N05 sp3_sp3_31 C15 C14 C22 H19 60.000 10.0 3 -N05 sp3_sp3_46 C22 C14 C15 H22 180.000 10.0 3 -N05 sp2_sp3_38 O32 C31 C30 C29 120.000 10.0 6 -N05 other_tor_1 N9 C8 C3 C2 90.000 10.0 1 -N05 sp2_sp2_4 N7 C2 C3 C8 0.000 5.0 2 -N05 sp2_sp2_9 C3 C2 N7 H25 180.000 5.0 2 -N05 sp2_sp2_6 N7 C2 O1 C6 180.000 5.0 2 -N05 const_40 C13 C10 C5 C4 0.000 10.0 2 -N05 const_sp2_sp2_1 C4 C5 C6 O1 0.000 5.0 2 -N05 sp2_sp3_31 C5 C10 C13 H27 150.000 10.0 6 -N05 const_11 C13 C10 N11 N12 180.000 10.0 2 -N05 const_sp2_sp2_7 C10 N11 N12 C6 0.000 5.0 2 -N05 const_sp2_sp2_6 O1 C6 N12 N11 180.000 5.0 2 -N05 sp2_sp2_7 C5 C6 O1 C2 0.000 5.0 2 -N05 sp3_sp3_73 C26 C29 C30 C31 180.000 10.0 3 -N05 sp3_sp3_67 C25 C26 C29 C30 60.000 10.0 3 -N05 sp3_sp3_3 C24 C25 C26 C29 -60.000 10.0 3 -N05 sp3_sp3_58 C29 C26 C27 C28 60.000 10.0 3 -N05 sp3_sp3_10 N23 C24 C25 C26 -60.000 10.0 3 -N05 sp2_sp3_4 C19 N23 C24 C25 180.000 10.0 6 -N05 sp3_sp3_19 C26 C27 C28 N23 60.000 10.0 3 -N05 sp2_sp3_10 C19 N23 C28 C27 180.000 10.0 6 +N05 sp2_sp2_1 C34 C19 N23 C24 180.000 5.0 2 +N05 const_0 C20 C19 C34 C18 0.000 0.0 1 +N05 const_1 C34 C19 C20 C16 0.000 0.0 1 +N05 const_2 F21 C18 C34 C19 180.000 0.0 1 +N05 const_3 C16 C17 C18 F21 180.000 0.0 1 +N05 const_4 C4 C16 C17 C18 180.000 0.0 1 +N05 const_5 C17 C16 C20 C19 0.000 0.0 1 +N05 sp2_sp3_1 C17 C16 C4 C14 -90.000 20.0 6 +N05 sp3_sp3_1 C22 C14 C4 C3 60.000 10.0 3 +N05 sp2_sp3_2 C8 C3 C4 C14 -60.000 20.0 6 +N05 sp2_sp3_3 C6 C5 C4 C14 120.000 20.0 6 +N05 sp3_sp3_2 C15 C14 C22 H19 60.000 10.0 3 +N05 sp3_sp3_3 C22 C14 C15 H22 180.000 10.0 3 +N05 sp2_sp3_4 O32 C31 C30 C29 120.000 20.0 6 +N05 sp2_sp2_2 N7 C2 C3 C8 0.000 5.0 1 +N05 sp2_sp2_3 C3 C2 N7 H25 180.000 5.0 2 +N05 sp2_sp2_4 N7 C2 O1 C6 180.000 5.0 1 +N05 const_6 C13 C10 C5 C4 0.000 0.0 1 +N05 const_7 C4 C5 C6 O1 0.000 0.0 1 +N05 sp2_sp3_5 C5 C10 C13 H27 150.000 20.0 6 +N05 const_8 C13 C10 N11 N12 180.000 0.0 1 +N05 const_9 C10 N11 N12 C6 0.000 0.0 1 +N05 const_10 O1 C6 N12 N11 180.000 0.0 1 +N05 sp2_sp2_5 C5 C6 O1 C2 0.000 5.0 1 +N05 sp3_sp3_4 C26 C29 C30 C31 180.000 10.0 3 +N05 sp3_sp3_5 C25 C26 C29 C30 60.000 10.0 3 +N05 sp3_sp3_6 C24 C25 C26 C29 -60.000 10.0 3 +N05 sp3_sp3_7 C29 C26 C27 C28 60.000 10.0 3 +N05 sp3_sp3_8 N23 C24 C25 C26 -60.000 10.0 3 +N05 sp2_sp3_6 C19 N23 C24 C25 180.000 20.0 6 +N05 sp3_sp3_9 C26 C27 C28 N23 60.000 10.0 3 +N05 sp2_sp3_7 C19 N23 C28 C27 180.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -338,73 +408,105 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -N05 chir_1 C26 C25 C27 C29 both -N05 chir_2 C4 C5 C3 C16 positive -N05 chir_3 C14 C4 C22 C15 both +N05 chir_1 C4 C5 C3 C16 positive +N05 chir_2 C26 C25 C27 C29 both +N05 chir_3 C14 C4 C22 C15 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -N05 plan-1 C16 0.020 -N05 plan-1 C17 0.020 -N05 plan-1 C18 0.020 -N05 plan-1 C19 0.020 -N05 plan-1 C20 0.020 -N05 plan-1 C34 0.020 -N05 plan-1 C4 0.020 -N05 plan-1 F21 0.020 -N05 plan-1 H15 0.020 -N05 plan-1 H16 0.020 -N05 plan-1 H17 0.020 -N05 plan-1 N23 0.020 -N05 plan-2 C10 0.020 -N05 plan-2 C13 0.020 -N05 plan-2 C4 0.020 -N05 plan-2 C5 0.020 -N05 plan-2 C6 0.020 -N05 plan-2 H30 0.020 -N05 plan-2 N11 0.020 -N05 plan-2 N12 0.020 -N05 plan-2 O1 0.020 -N05 plan-3 C30 0.020 -N05 plan-3 C31 0.020 -N05 plan-3 O32 0.020 -N05 plan-3 O33 0.020 -N05 plan-4 C19 0.020 -N05 plan-4 C24 0.020 -N05 plan-4 C28 0.020 -N05 plan-4 N23 0.020 -N05 plan-5 C2 0.020 -N05 plan-5 C3 0.020 -N05 plan-5 C4 0.020 -N05 plan-5 C8 0.020 -N05 plan-6 C2 0.020 -N05 plan-6 C3 0.020 -N05 plan-6 N7 0.020 -N05 plan-6 O1 0.020 -N05 plan-7 C2 0.020 -N05 plan-7 H25 0.020 -N05 plan-7 H26 0.020 -N05 plan-7 N7 0.020 +N05 plan-1 C16 0.020 +N05 plan-1 C17 0.020 +N05 plan-1 C18 0.020 +N05 plan-1 C19 0.020 +N05 plan-1 C20 0.020 +N05 plan-1 C34 0.020 +N05 plan-1 C4 0.020 +N05 plan-1 F21 0.020 +N05 plan-1 H15 0.020 +N05 plan-1 H16 0.020 +N05 plan-1 H17 0.020 +N05 plan-1 N23 0.020 +N05 plan-2 C10 0.020 +N05 plan-2 C13 0.020 +N05 plan-2 C4 0.020 +N05 plan-2 C5 0.020 +N05 plan-2 C6 0.020 +N05 plan-2 H30 0.020 +N05 plan-2 N11 0.020 +N05 plan-2 N12 0.020 +N05 plan-2 O1 0.020 +N05 plan-3 C30 0.020 +N05 plan-3 C31 0.020 +N05 plan-3 O32 0.020 +N05 plan-3 O33 0.020 +N05 plan-4 C19 0.020 +N05 plan-4 C24 0.020 +N05 plan-4 C28 0.020 +N05 plan-4 N23 0.020 +N05 plan-5 C2 0.020 +N05 plan-5 C3 0.020 +N05 plan-5 C4 0.020 +N05 plan-5 C8 0.020 +N05 plan-6 C2 0.020 +N05 plan-6 C3 0.020 +N05 plan-6 N7 0.020 +N05 plan-6 O1 0.020 +N05 plan-7 C2 0.020 +N05 plan-7 H25 0.020 +N05 plan-7 H26 0.020 +N05 plan-7 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +N05 ring-1 C26 NO +N05 ring-1 C25 NO +N05 ring-1 C24 NO +N05 ring-1 C27 NO +N05 ring-1 C28 NO +N05 ring-1 N23 NO +N05 ring-2 C19 YES +N05 ring-2 C34 YES +N05 ring-2 C18 YES +N05 ring-2 C17 YES +N05 ring-2 C20 YES +N05 ring-2 C16 YES +N05 ring-3 C4 NO +N05 ring-3 C3 NO +N05 ring-3 C2 NO +N05 ring-3 C5 NO +N05 ring-3 C6 NO +N05 ring-3 O1 NO +N05 ring-4 C5 YES +N05 ring-4 C10 YES +N05 ring-4 N11 YES +N05 ring-4 N12 YES +N05 ring-4 C6 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -N05 InChI InChI 1.03 InChI=1S/C25H30FN5O3/c1-14(2)25(20(13-27)23(28)34-24-22(25)15(3)29-30-24)17-10-18(26)12-19(11-17)31-8-6-16(7-9-31)4-5-21(32)33/h10-12,14,16H,4-9,28H2,1-3H3,(H,29,30)(H,32,33)/t25-/m0/s1 -N05 InChIKey InChI 1.03 MARQRCANXIMJDC-VWLOTQADSA-N -N05 SMILES_CANONICAL CACTVS 3.385 CC(C)[C@]1(c2cc(F)cc(c2)N3CCC(CC3)CCC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N -N05 SMILES CACTVS 3.385 CC(C)[C]1(c2cc(F)cc(c2)N3CCC(CC3)CCC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N -N05 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)F)N4CCC(CC4)CCC(=O)O)C(C)C)C#N)N -N05 SMILES "OpenEye OEToolkits" 2.0.6 Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)F)N4CCC(CC4)CCC(=O)O)C(C)C)C#N)N +N05 InChI InChI 1.03 "InChI=1S/C25H30FN5O3/c1-14(2)25(20(13-27)23(28)34-24-22(25)15(3)29-30-24)17-10-18(26)12-19(11-17)31-8-6-16(7-9-31)4-5-21(32)33/h10-12,14,16H,4-9,28H2,1-3H3,(H,29,30)(H,32,33)/t25-/m0/s1" +N05 InChIKey InChI 1.03 MARQRCANXIMJDC-VWLOTQADSA-N +N05 SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@]1(c2cc(F)cc(c2)N3CCC(CC3)CCC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N" +N05 SMILES CACTVS 3.385 "CC(C)[C]1(c2cc(F)cc(c2)N3CCC(CC3)CCC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N" +N05 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)F)N4CCC(CC4)CCC(=O)O)C(C)C)C#N)N" +N05 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)F)N4CCC(CC4)CCC(=O)O)C(C)C)C#N)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -N05 acedrg 243 "dictionary generator" -N05 acedrg_database 11 "data source" -N05 rdkit 2017.03.2 "Chemoinformatics tool" -N05 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +N05 acedrg 326 "dictionary generator" +N05 acedrg_database 12 "data source" +N05 rdkit 2023.03.3 "Chemoinformatics tool" +N05 servalcat 0.4.120 'optimization tool' diff --git a/n/N22.cif b/n/N22.cif index 3c3ab8423..23dfeed18 100644 --- a/n/N22.cif +++ b/n/N22.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,116 +7,166 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -N22 N22 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine NON-POLYMER 43 23 . -# +N22 N22 "5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine" NON-POLYMER 43 23 . + data_comp_N22 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -N22 C8 C CH3 0 28.595 6.472 37.393 -N22 C7 C CH2 0 29.903 6.970 36.826 -N22 C5 C CR6 0 30.321 6.245 35.573 -N22 N4 N NRD6 0 31.302 5.339 35.730 -N22 C3 C CR6 0 31.732 4.646 34.646 -N22 N8 N NH2 0 32.707 3.754 34.827 -N22 N2 N NRD6 0 31.246 4.790 33.397 -N22 C1 C CR6 0 30.265 5.685 33.208 -N22 N7 N NH2 0 29.785 5.825 31.960 -N22 C6 C CR6 0 29.764 6.453 34.313 -N22 C9 C CSP 0 28.709 7.416 34.118 -N22 C10 C CSP 0 27.906 8.286 33.936 -N22 C11 C CH2 0 26.964 9.400 33.783 -N22 C13 C CR6 0 26.450 9.874 35.136 -N22 C18 C CR16 0 27.050 10.988 35.760 -N22 C17 C CR6 0 26.600 11.446 36.992 -N22 O2 O O2 0 27.194 12.530 37.588 -N22 C4 C CH3 0 26.987 13.811 36.998 -N22 C16 C CR16 0 25.545 10.800 37.624 -N22 C15 C CR16 0 24.941 9.704 37.027 -N22 C14 C CR6 0 25.385 9.236 35.796 -N22 O10 O O2 0 24.832 8.162 35.151 -N22 C2 C CH3 0 24.746 6.919 35.845 -N22 H8 H H 0 28.277 7.094 38.069 -N22 H8A H H 0 28.728 5.597 37.795 -N22 H8B H H 0 27.937 6.404 36.682 -N22 H7 H H 0 30.602 6.863 37.507 -N22 H7A H H 0 29.822 7.928 36.632 -N22 HN8 H H 0 32.629 2.948 34.491 -N22 HN8A H H 0 33.423 3.977 35.282 -N22 HN7 H H 0 29.424 5.137 31.552 -N22 HN7A H H 0 29.834 6.602 31.558 -N22 H11 H H 0 26.209 9.129 33.226 -N22 H11A H H 0 27.406 10.148 33.336 -N22 H18 H H 0 27.767 11.426 35.327 -N22 H4 H H 0 26.034 13.986 36.929 -N22 H4A H H 0 27.385 13.827 36.113 -N22 H4B H H 0 27.402 14.492 37.553 -N22 H16 H H 0 25.238 11.106 38.460 -N22 H15 H H 0 24.226 9.270 37.464 -N22 H2 H H 0 24.096 6.994 36.563 -N22 H2A H H 0 25.614 6.693 36.217 -N22 H2B H H 0 24.468 6.224 35.227 +N22 C8 C8 C CH3 0 28.397 5.888 37.327 +N22 C7 C7 C CH2 0 29.634 6.642 36.889 +N22 C5 C5 C CR6 0 30.245 6.121 35.618 +N22 N4 N4 N N20 0 31.231 5.219 35.768 +N22 C3 C3 C CR6 0 31.803 4.727 34.648 +N22 N8 N8 N NH2 0 32.795 3.822 34.808 +N22 N2 N2 N N20 0 31.480 5.052 33.385 +N22 C1 C1 C CR6 0 30.498 5.948 33.210 +N22 N7 N7 N NH2 0 30.188 6.262 31.941 +N22 C6 C6 C CR6 0 29.839 6.519 34.344 +N22 C9 C9 C CSP 0 28.785 7.482 34.171 +N22 C10 C10 C CSP 0 27.910 8.283 34.025 +N22 C11 C11 C CH2 0 26.840 9.269 33.847 +N22 C13 C13 C CR6 0 26.360 9.842 35.177 +N22 C18 C18 C CR16 0 26.756 11.108 35.568 +N22 C17 C17 C CR6 0 26.343 11.667 36.772 +N22 O2 O2 O O 0 26.630 12.899 37.321 +N22 C4 C4 C CH3 0 27.474 13.842 36.652 +N22 C16 C16 C CR16 0 25.516 10.926 37.598 +N22 C15 C15 C CR16 0 25.108 9.660 37.233 +N22 C14 C14 C CR6 0 25.524 9.107 36.027 +N22 O10 O10 O O 0 25.181 7.846 35.553 +N22 C2 C2 C CH3 0 24.353 6.856 36.170 +N22 H8 H8 H H 0 28.055 6.274 38.148 +N22 H8A H8A H H 0 28.622 4.956 37.478 +N22 H8B H8B H H 0 27.719 5.948 36.635 +N22 H7 H7 H H 0 30.300 6.588 37.608 +N22 H7A H7A H H 0 29.431 7.596 36.789 +N22 HN8 HN8 H H 0 33.197 3.474 34.108 +N22 HN8A HN8A H H 0 33.043 3.576 35.614 +N22 HN7 HN7 H H 0 30.623 5.883 31.281 +N22 HN7A HN7A H H 0 29.560 6.837 31.748 +N22 H11 H11 H H 0 26.088 8.843 33.382 +N22 H11A H11A H H 0 27.173 9.995 33.277 +N22 H18 H18 H H 0 27.321 11.596 34.989 +N22 H4 H4 H H 0 28.353 13.452 36.517 +N22 H4A H4A H H 0 27.556 14.643 37.194 +N22 H4B H4B H H 0 27.085 14.072 35.792 +N22 H16 H16 H H 0 25.227 11.290 38.419 +N22 H15 H15 H H 0 24.545 9.174 37.811 +N22 H2 H2 H H 0 24.734 6.604 37.027 +N22 H2A H2A H H 0 24.301 6.074 35.596 +N22 H2B H2B H H 0 23.463 7.218 36.305 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +N22 C8 C(CC[6a]HH)(H)3 +N22 C7 C(C[6a]C[6a]N[6a])(CH3)(H)2 +N22 C5 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH){1|N<2>,2|N<3>} +N22 N4 N[6a](C[6a]C[6a]C)(C[6a]N[6a]N){1|C<2>,1|C<3>} +N22 C3 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|C<4>,1|N<3>} +N22 N8 N(C[6a]N[6a]2)(H)2 +N22 N2 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +N22 C1 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<4>,1|N<2>,1|N<3>} +N22 N7 N(C[6a]C[6a]N[6a])(H)2 +N22 C6 C[6a](C[6a]N[6a]C)(C[6a]N[6a]N)(CC){1|C<3>} +N22 C9 C(C[6a]C[6a]2)(CC) +N22 C10 C(CC[6a]HH)(CC[6a]) +N22 C11 C(C[6a]C[6a]2)(CC)(H)2 +N22 C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,1|H<1>,1|O<2>} +N22 C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +N22 C17 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|C<4>,1|H<1>} +N22 O2 O(C[6a]C[6a]2)(CH3) +N22 C4 C(OC[6a])(H)3 +N22 C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +N22 C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|O<2>} +N22 C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +N22 O10 O(C[6a]C[6a]2)(CH3) +N22 C2 C(OC[6a])(H)3 +N22 H8 H(CCHH) +N22 H8A H(CCHH) +N22 H8B H(CCHH) +N22 H7 H(CC[6a]CH) +N22 H7A H(CC[6a]CH) +N22 HN8 H(NC[6a]H) +N22 HN8A H(NC[6a]H) +N22 HN7 H(NC[6a]H) +N22 HN7A H(NC[6a]H) +N22 H11 H(CC[6a]CH) +N22 H11A H(CC[6a]CH) +N22 H18 H(C[6a]C[6a]2) +N22 H4 H(CHHO) +N22 H4A H(CHHO) +N22 H4B H(CHHO) +N22 H16 H(C[6a]C[6a]2) +N22 H15 H(C[6a]C[6a]2) +N22 H2 H(CHHO) +N22 H2A H(CHHO) +N22 H2B H(CHHO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -N22 C8 C7 SINGLE n 1.509 0.0200 1.509 0.0200 -N22 C7 C5 SINGLE n 1.504 0.0100 1.504 0.0100 -N22 C5 N4 DOUBLE y 1.339 0.0100 1.339 0.0100 -N22 C5 C6 SINGLE y 1.376 0.0200 1.376 0.0200 -N22 N4 C3 SINGLE y 1.350 0.0100 1.350 0.0100 -N22 C3 N8 SINGLE n 1.334 0.0100 1.334 0.0100 -N22 C3 N2 DOUBLE y 1.342 0.0100 1.342 0.0100 -N22 N2 C1 SINGLE y 1.339 0.0100 1.339 0.0100 -N22 C1 N7 SINGLE n 1.343 0.0100 1.343 0.0100 -N22 C1 C6 DOUBLE y 1.433 0.0100 1.433 0.0100 -N22 C6 C9 SINGLE n 1.439 0.0120 1.439 0.0120 -N22 C9 C10 TRIPLE n 1.195 0.0100 1.195 0.0100 -N22 C10 C11 SINGLE n 1.466 0.0100 1.466 0.0100 -N22 C11 C13 SINGLE n 1.520 0.0100 1.520 0.0100 -N22 C13 C18 DOUBLE y 1.404 0.0139 1.404 0.0139 -N22 C13 C14 SINGLE y 1.398 0.0100 1.398 0.0100 -N22 C18 C17 SINGLE y 1.386 0.0100 1.386 0.0100 -N22 C17 O2 SINGLE n 1.372 0.0100 1.372 0.0100 -N22 C17 C16 DOUBLE y 1.386 0.0109 1.386 0.0109 -N22 O2 C4 SINGLE n 1.424 0.0117 1.424 0.0117 -N22 C16 C15 SINGLE y 1.383 0.0100 1.383 0.0100 -N22 C15 C14 DOUBLE y 1.385 0.0100 1.385 0.0100 -N22 C14 O10 SINGLE n 1.365 0.0147 1.365 0.0147 -N22 O10 C2 SINGLE n 1.424 0.0117 1.424 0.0117 -N22 C8 H8 SINGLE n 1.089 0.0100 0.972 0.0140 -N22 C8 H8A SINGLE n 1.089 0.0100 0.972 0.0140 -N22 C8 H8B SINGLE n 1.089 0.0100 0.972 0.0140 -N22 C7 H7 SINGLE n 1.089 0.0100 0.981 0.0150 -N22 C7 H7A SINGLE n 1.089 0.0100 0.981 0.0150 -N22 N8 HN8 SINGLE n 1.016 0.0100 0.877 0.0200 -N22 N8 HN8A SINGLE n 1.016 0.0100 0.877 0.0200 -N22 N7 HN7 SINGLE n 1.016 0.0100 0.877 0.0200 -N22 N7 HN7A SINGLE n 1.016 0.0100 0.877 0.0200 -N22 C11 H11 SINGLE n 1.089 0.0100 0.977 0.0103 -N22 C11 H11A SINGLE n 1.089 0.0100 0.977 0.0103 -N22 C18 H18 SINGLE n 1.082 0.0130 0.945 0.0164 -N22 C4 H4 SINGLE n 1.089 0.0100 0.971 0.0157 -N22 C4 H4A SINGLE n 1.089 0.0100 0.971 0.0157 -N22 C4 H4B SINGLE n 1.089 0.0100 0.971 0.0157 -N22 C16 H16 SINGLE n 1.082 0.0130 0.942 0.0174 -N22 C15 H15 SINGLE n 1.082 0.0130 0.944 0.0200 -N22 C2 H2 SINGLE n 1.089 0.0100 0.971 0.0157 -N22 C2 H2A SINGLE n 1.089 0.0100 0.971 0.0157 -N22 C2 H2B SINGLE n 1.089 0.0100 0.971 0.0157 +N22 C8 C7 SINGLE n 1.512 0.0200 1.512 0.0200 +N22 C7 C5 SINGLE n 1.501 0.0100 1.501 0.0100 +N22 C5 N4 DOUBLE y 1.344 0.0128 1.344 0.0128 +N22 C5 C6 SINGLE y 1.392 0.0100 1.392 0.0100 +N22 N4 C3 SINGLE y 1.350 0.0100 1.350 0.0100 +N22 C3 N8 SINGLE n 1.350 0.0100 1.350 0.0100 +N22 C3 N2 DOUBLE y 1.343 0.0100 1.343 0.0100 +N22 N2 C1 SINGLE y 1.340 0.0100 1.340 0.0100 +N22 C1 N7 SINGLE n 1.340 0.0100 1.340 0.0100 +N22 C1 C6 DOUBLE y 1.426 0.0115 1.426 0.0115 +N22 C6 C9 SINGLE n 1.437 0.0100 1.437 0.0100 +N22 C9 C10 TRIPLE n 1.195 0.0153 1.195 0.0153 +N22 C10 C11 SINGLE n 1.466 0.0100 1.466 0.0100 +N22 C11 C13 SINGLE n 1.522 0.0100 1.522 0.0100 +N22 C13 C18 DOUBLE y 1.381 0.0100 1.381 0.0100 +N22 C13 C14 SINGLE y 1.398 0.0100 1.398 0.0100 +N22 C18 C17 SINGLE y 1.384 0.0108 1.384 0.0108 +N22 C17 O2 SINGLE n 1.371 0.0100 1.371 0.0100 +N22 C17 C16 DOUBLE y 1.385 0.0121 1.385 0.0121 +N22 O2 C4 SINGLE n 1.424 0.0142 1.424 0.0142 +N22 C16 C15 SINGLE y 1.381 0.0132 1.381 0.0132 +N22 C15 C14 DOUBLE y 1.385 0.0100 1.385 0.0100 +N22 C14 O10 SINGLE n 1.370 0.0173 1.370 0.0173 +N22 O10 C2 SINGLE n 1.424 0.0142 1.424 0.0142 +N22 C8 H8 SINGLE n 1.092 0.0100 0.970 0.0138 +N22 C8 H8A SINGLE n 1.092 0.0100 0.970 0.0138 +N22 C8 H8B SINGLE n 1.092 0.0100 0.970 0.0138 +N22 C7 H7 SINGLE n 1.092 0.0100 0.981 0.0200 +N22 C7 H7A SINGLE n 1.092 0.0100 0.981 0.0200 +N22 N8 HN8 SINGLE n 1.013 0.0120 0.877 0.0200 +N22 N8 HN8A SINGLE n 1.013 0.0120 0.877 0.0200 +N22 N7 HN7 SINGLE n 1.013 0.0120 0.875 0.0200 +N22 N7 HN7A SINGLE n 1.013 0.0120 0.875 0.0200 +N22 C11 H11 SINGLE n 1.092 0.0100 0.981 0.0102 +N22 C11 H11A SINGLE n 1.092 0.0100 0.981 0.0102 +N22 C18 H18 SINGLE n 1.085 0.0150 0.945 0.0144 +N22 C4 H4 SINGLE n 1.092 0.0100 0.971 0.0159 +N22 C4 H4A SINGLE n 1.092 0.0100 0.971 0.0159 +N22 C4 H4B SINGLE n 1.092 0.0100 0.971 0.0159 +N22 C16 H16 SINGLE n 1.085 0.0150 0.943 0.0190 +N22 C15 H15 SINGLE n 1.085 0.0150 0.943 0.0178 +N22 C2 H2 SINGLE n 1.092 0.0100 0.971 0.0159 +N22 C2 H2A SINGLE n 1.092 0.0100 0.971 0.0159 +N22 C2 H2B SINGLE n 1.092 0.0100 0.971 0.0159 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -125,78 +174,79 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -N22 C7 C8 H8 109.510 1.50 -N22 C7 C8 H8A 109.510 1.50 -N22 C7 C8 H8B 109.510 1.50 -N22 H8 C8 H8A 109.417 1.50 -N22 H8 C8 H8B 109.417 1.50 -N22 H8A C8 H8B 109.417 1.50 -N22 C8 C7 C5 113.109 2.01 -N22 C8 C7 H7 108.961 1.50 -N22 C8 C7 H7A 108.961 1.50 -N22 C5 C7 H7 108.900 1.50 -N22 C5 C7 H7A 108.900 1.50 -N22 H7 C7 H7A 107.833 1.50 -N22 C7 C5 N4 115.998 1.50 -N22 C7 C5 C6 123.654 3.00 -N22 N4 C5 C6 120.348 1.50 -N22 C5 N4 C3 117.291 1.50 -N22 N4 C3 N8 118.051 1.50 -N22 N4 C3 N2 124.155 1.50 -N22 N8 C3 N2 117.794 1.50 -N22 C3 N8 HN8 119.826 1.50 -N22 C3 N8 HN8A 119.826 1.50 -N22 HN8 N8 HN8A 120.348 1.96 -N22 C3 N2 C1 117.338 1.50 -N22 N2 C1 N7 117.395 1.55 -N22 N2 C1 C6 120.975 1.50 -N22 N7 C1 C6 121.629 1.50 -N22 C1 N7 HN7 119.860 1.50 -N22 C1 N7 HN7A 119.860 1.50 -N22 HN7 N7 HN7A 120.280 1.85 -N22 C5 C6 C1 119.892 1.50 -N22 C5 C6 C9 120.054 1.50 -N22 C1 C6 C9 120.054 1.50 -N22 C6 C9 C10 176.822 1.59 -N22 C9 C10 C11 180.000 3.00 -N22 C10 C11 C13 110.391 2.26 -N22 C10 C11 H11 110.098 1.50 -N22 C10 C11 H11A 110.098 1.50 -N22 C13 C11 H11 108.985 1.50 -N22 C13 C11 H11A 108.985 1.50 -N22 H11 C11 H11A 107.820 1.50 -N22 C11 C13 C18 120.598 1.50 -N22 C11 C13 C14 120.994 1.50 -N22 C18 C13 C14 118.408 1.50 -N22 C13 C18 C17 120.791 1.50 -N22 C13 C18 H18 119.103 1.50 -N22 C17 C18 H18 120.106 1.50 -N22 C18 C17 O2 120.052 3.00 -N22 C18 C17 C16 120.017 1.50 -N22 O2 C17 C16 119.930 3.00 -N22 C17 O2 C4 117.529 1.50 -N22 O2 C4 H4 109.428 1.50 -N22 O2 C4 H4A 109.428 1.50 -N22 O2 C4 H4B 109.428 1.50 -N22 H4 C4 H4A 109.509 1.50 -N22 H4 C4 H4B 109.509 1.50 -N22 H4A C4 H4B 109.509 1.50 -N22 C17 C16 C15 120.124 1.50 -N22 C17 C16 H16 120.031 1.50 -N22 C15 C16 H16 119.845 1.50 -N22 C16 C15 C14 120.150 1.50 -N22 C16 C15 H15 119.833 1.50 -N22 C14 C15 H15 120.017 1.50 -N22 C13 C14 C15 120.509 1.50 -N22 C13 C14 O10 115.419 1.50 -N22 C15 C14 O10 124.072 1.50 -N22 C14 O10 C2 118.009 1.50 -N22 O10 C2 H2 109.428 1.50 -N22 O10 C2 H2A 109.428 1.50 -N22 O10 C2 H2B 109.428 1.50 -N22 H2 C2 H2A 109.509 1.50 -N22 H2 C2 H2B 109.509 1.50 -N22 H2A C2 H2B 109.509 1.50 +N22 C7 C8 H8 109.516 1.50 +N22 C7 C8 H8A 109.516 1.50 +N22 C7 C8 H8B 109.516 1.50 +N22 H8 C8 H8A 109.418 1.57 +N22 H8 C8 H8B 109.418 1.57 +N22 H8A C8 H8B 109.418 1.57 +N22 C8 C7 C5 112.756 3.00 +N22 C8 C7 H7 109.226 3.00 +N22 C8 C7 H7A 109.226 3.00 +N22 C5 C7 H7 108.956 1.50 +N22 C5 C7 H7A 108.956 1.50 +N22 H7 C7 H7A 106.738 3.00 +N22 C7 C5 N4 116.852 2.16 +N22 C7 C5 C6 122.658 1.50 +N22 N4 C5 C6 120.490 1.50 +N22 C5 N4 C3 116.811 1.50 +N22 N4 C3 N8 117.248 1.50 +N22 N4 C3 N2 125.941 1.50 +N22 N8 C3 N2 116.812 1.50 +N22 C3 N8 HN8 119.879 3.00 +N22 C3 N8 HN8A 119.879 3.00 +N22 HN8 N8 HN8A 120.242 3.00 +N22 C3 N2 C1 116.740 1.50 +N22 N2 C1 N7 117.095 1.50 +N22 N2 C1 C6 120.470 1.50 +N22 N7 C1 C6 122.435 1.50 +N22 C1 N7 HN7 119.897 3.00 +N22 C1 N7 HN7A 119.897 3.00 +N22 HN7 N7 HN7A 120.206 3.00 +N22 C5 C6 C1 119.549 2.35 +N22 C5 C6 C9 120.153 2.34 +N22 C1 C6 C9 120.298 1.50 +N22 C6 C9 C10 180.000 3.00 +N22 C9 C10 C11 180.000 3.00 +N22 C10 C11 C13 111.099 3.00 +N22 C10 C11 H11 108.778 1.50 +N22 C10 C11 H11A 108.778 1.50 +N22 C13 C11 H11 109.100 1.50 +N22 C13 C11 H11A 109.100 1.50 +N22 H11 C11 H11A 108.071 1.50 +N22 C11 C13 C18 121.039 2.39 +N22 C11 C13 C14 120.742 3.00 +N22 C18 C13 C14 118.219 1.50 +N22 C13 C18 C17 121.402 1.50 +N22 C13 C18 H18 118.879 1.50 +N22 C17 C18 H18 119.719 1.50 +N22 C18 C17 O2 120.412 3.00 +N22 C18 C17 C16 119.785 1.50 +N22 O2 C17 C16 119.802 3.00 +N22 C17 O2 C4 117.513 1.50 +N22 O2 C4 H4 109.437 1.50 +N22 O2 C4 H4A 109.437 1.50 +N22 O2 C4 H4B 109.437 1.50 +N22 H4 C4 H4A 109.501 1.55 +N22 H4 C4 H4B 109.501 1.55 +N22 H4A C4 H4B 109.501 1.55 +N22 C17 C16 C15 120.141 1.50 +N22 C17 C16 H16 120.025 1.50 +N22 C15 C16 H16 119.834 1.50 +N22 C16 C15 C14 120.076 1.50 +N22 C16 C15 H15 119.872 1.50 +N22 C14 C15 H15 120.052 1.50 +N22 C13 C14 C15 120.376 1.50 +N22 C13 C14 O10 115.498 1.50 +N22 C15 C14 O10 124.126 1.50 +N22 C14 O10 C2 117.934 2.75 +N22 O10 C2 H2 109.437 1.50 +N22 O10 C2 H2A 109.437 1.50 +N22 O10 C2 H2B 109.437 1.50 +N22 H2 C2 H2A 109.501 1.55 +N22 H2 C2 H2B 109.501 1.55 +N22 H2A C2 H2B 109.501 1.55 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -207,84 +257,102 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -N22 sp3_sp3_1 C5 C7 C8 H8 180.000 10.0 3 -N22 other_tor_3 C11 C10 C9 C6 180.000 10.0 1 -N22 sp3_sp3_10 C9 C10 C11 C13 180.000 10.0 3 -N22 sp2_sp3_8 C18 C13 C11 C10 -90.000 10.0 6 -N22 const_sp2_sp2_3 C11 C13 C18 C17 180.000 5.0 2 -N22 const_40 C11 C13 C14 O10 0.000 10.0 2 -N22 const_sp2_sp2_7 O2 C17 C18 C13 180.000 5.0 2 -N22 sp2_sp2_9 C18 C17 O2 C4 180.000 5.0 2 -N22 const_10 C15 C16 C17 O2 180.000 10.0 2 -N22 sp3_sp3_14 H4 C4 O2 C17 -60.000 10.0 3 -N22 const_13 C14 C15 C16 C17 0.000 10.0 2 -N22 const_19 O10 C14 C15 C16 180.000 10.0 2 -N22 sp2_sp3_2 N4 C5 C7 C8 -90.000 10.0 6 -N22 sp2_sp2_11 C13 C14 O10 C2 180.000 5.0 2 -N22 sp3_sp3_18 H2 C2 O10 C14 -60.000 10.0 3 -N22 const_22 C7 C5 N4 C3 180.000 10.0 2 -N22 const_36 C7 C5 C6 C9 0.000 10.0 2 -N22 const_24 N8 C3 N4 C5 180.000 10.0 2 -N22 sp2_sp2_1 N4 C3 N8 HN8 180.000 5.0 2 -N22 const_26 N8 C3 N2 C1 180.000 10.0 2 -N22 const_28 N7 C1 N2 C3 180.000 10.0 2 -N22 sp2_sp2_7 N2 C1 N7 HN7 0.000 5.0 2 -N22 const_32 N7 C1 C6 C9 0.000 10.0 2 -N22 other_tor_1 C10 C9 C6 C5 90.000 10.0 1 +N22 sp3_sp3_1 C5 C7 C8 H8 180.000 10.0 3 +N22 sp2_sp3_1 C18 C13 C11 C10 -90.000 20.0 6 +N22 const_0 C11 C13 C18 C17 180.000 0.0 1 +N22 const_1 C11 C13 C14 O10 0.000 0.0 1 +N22 const_2 O2 C17 C18 C13 180.000 0.0 1 +N22 sp2_sp2_1 C18 C17 O2 C4 180.000 5.0 2 +N22 const_3 C15 C16 C17 O2 180.000 0.0 1 +N22 sp2_sp3_2 H4 C4 O2 C17 -60.000 20.0 3 +N22 const_4 C14 C15 C16 C17 0.000 0.0 1 +N22 const_5 O10 C14 C15 C16 180.000 0.0 1 +N22 sp2_sp3_3 N4 C5 C7 C8 -90.000 20.0 6 +N22 sp2_sp2_2 C13 C14 O10 C2 180.000 5.0 2 +N22 sp2_sp3_4 H2 C2 O10 C14 -60.000 20.0 3 +N22 const_6 C7 C5 N4 C3 180.000 0.0 1 +N22 const_7 C7 C5 C6 C9 0.000 0.0 1 +N22 const_8 N8 C3 N4 C5 180.000 0.0 1 +N22 sp2_sp2_3 N4 C3 N8 HN8 180.000 5.0 2 +N22 const_9 N8 C3 N2 C1 180.000 0.0 1 +N22 const_10 N7 C1 N2 C3 180.000 0.0 1 +N22 sp2_sp2_4 N2 C1 N7 HN7 0.000 5.0 2 +N22 const_11 N7 C1 C6 C9 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -N22 plan-1 C11 0.020 -N22 plan-1 C13 0.020 -N22 plan-1 C14 0.020 -N22 plan-1 C15 0.020 -N22 plan-1 C16 0.020 -N22 plan-1 C17 0.020 -N22 plan-1 C18 0.020 -N22 plan-1 H15 0.020 -N22 plan-1 H16 0.020 -N22 plan-1 H18 0.020 -N22 plan-1 O10 0.020 -N22 plan-1 O2 0.020 -N22 plan-2 C1 0.020 -N22 plan-2 C3 0.020 -N22 plan-2 C5 0.020 -N22 plan-2 C6 0.020 -N22 plan-2 C7 0.020 -N22 plan-2 C9 0.020 -N22 plan-2 N2 0.020 -N22 plan-2 N4 0.020 -N22 plan-2 N7 0.020 -N22 plan-2 N8 0.020 -N22 plan-3 C3 0.020 -N22 plan-3 HN8 0.020 -N22 plan-3 HN8A 0.020 -N22 plan-3 N8 0.020 -N22 plan-4 C1 0.020 -N22 plan-4 HN7 0.020 -N22 plan-4 HN7A 0.020 -N22 plan-4 N7 0.020 +N22 plan-1 C11 0.020 +N22 plan-1 C13 0.020 +N22 plan-1 C14 0.020 +N22 plan-1 C15 0.020 +N22 plan-1 C16 0.020 +N22 plan-1 C17 0.020 +N22 plan-1 C18 0.020 +N22 plan-1 H15 0.020 +N22 plan-1 H16 0.020 +N22 plan-1 H18 0.020 +N22 plan-1 O10 0.020 +N22 plan-1 O2 0.020 +N22 plan-2 C1 0.020 +N22 plan-2 C3 0.020 +N22 plan-2 C5 0.020 +N22 plan-2 C6 0.020 +N22 plan-2 C7 0.020 +N22 plan-2 C9 0.020 +N22 plan-2 N2 0.020 +N22 plan-2 N4 0.020 +N22 plan-2 N7 0.020 +N22 plan-2 N8 0.020 +N22 plan-3 C3 0.020 +N22 plan-3 HN8 0.020 +N22 plan-3 HN8A 0.020 +N22 plan-3 N8 0.020 +N22 plan-4 C1 0.020 +N22 plan-4 HN7 0.020 +N22 plan-4 HN7A 0.020 +N22 plan-4 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +N22 ring-1 C13 YES +N22 ring-1 C18 YES +N22 ring-1 C17 YES +N22 ring-1 C16 YES +N22 ring-1 C15 YES +N22 ring-1 C14 YES +N22 ring-2 C5 YES +N22 ring-2 N4 YES +N22 ring-2 C3 YES +N22 ring-2 N2 YES +N22 ring-2 C1 YES +N22 ring-2 C6 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -N22 SMILES ACDLabs 10.04 n2c(c(C#CCc1cc(OC)ccc1OC)c(nc2N)N)CC -N22 SMILES_CANONICAL CACTVS 3.341 CCc1nc(N)nc(N)c1C#CCc2cc(OC)ccc2OC -N22 SMILES CACTVS 3.341 CCc1nc(N)nc(N)c1C#CCc2cc(OC)ccc2OC -N22 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC -N22 SMILES "OpenEye OEToolkits" 1.5.0 CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC -N22 InChI InChI 1.03 InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21) -N22 InChIKey InChI 1.03 NNFDQABYXZBKRK-UHFFFAOYSA-N +N22 SMILES ACDLabs 10.04 "n2c(c(C#CCc1cc(OC)ccc1OC)c(nc2N)N)CC" +N22 SMILES_CANONICAL CACTVS 3.341 "CCc1nc(N)nc(N)c1C#CCc2cc(OC)ccc2OC" +N22 SMILES CACTVS 3.341 "CCc1nc(N)nc(N)c1C#CCc2cc(OC)ccc2OC" +N22 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC" +N22 SMILES "OpenEye OEToolkits" 1.5.0 "CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC" +N22 InChI InChI 1.03 "InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)" +N22 InChIKey InChI 1.03 NNFDQABYXZBKRK-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -N22 acedrg 243 "dictionary generator" -N22 acedrg_database 11 "data source" -N22 rdkit 2017.03.2 "Chemoinformatics tool" -N22 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +N22 acedrg 326 "dictionary generator" +N22 acedrg_database 12 "data source" +N22 rdkit 2023.03.3 "Chemoinformatics tool" +N22 servalcat 0.4.120 'optimization tool' diff --git a/n/N37.cif b/n/N37.cif index ec76efebb..68ad0f198 100644 --- a/n/N37.cif +++ b/n/N37.cif @@ -7,160 +7,230 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -N37 N37 9-{9-amino-6-[(3-carbamoylphenyl)ethynyl]-5,6,7,8,9-pentadeoxy-D-glycero-alpha-L-talo-decofuranuronosyl}-9H-purin-6-amine NON-POLYMER 64 37 . +N37 N37 "9-{9-amino-6-[(3-carbamoylphenyl)ethynyl]-5,6,7,8,9-pentadeoxy-D-glycero-alpha-L-talo-decofuranuronosyl}-9H-purin-6-amine" NON-POLYMER 64 37 . data_comp_N37 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -N37 C1 C CR56 0 -3.768 -2.716 -9.897 -N37 C2 C CR16 0 -5.866 -2.761 -10.602 -N37 C3 C CR6 0 -4.340 -1.670 -11.966 -N37 C4 C CR56 0 -3.356 -2.002 -11.009 -N37 C5 C CR15 0 -1.614 -2.306 -9.821 -N37 C6 C CH1 0 -2.545 -3.609 -7.856 -N37 C7 C CH1 0 -1.865 -4.974 -7.949 -N37 C8 C CH1 0 -0.406 -4.621 -7.646 -N37 C9 C CH1 0 -0.567 -3.518 -6.600 -N37 C10 C CH2 0 0.575 -2.514 -6.550 -N37 C11 C CH1 0 1.920 -3.020 -6.040 -N37 C12 C CH2 0 1.936 -3.348 -4.551 -N37 C13 C CH2 0 3.214 -3.998 -4.044 -N37 C14 C CH1 0 3.062 -4.781 -2.735 -N37 C15 C C 0 4.292 -5.659 -2.474 -N37 C16 C CSP 0 2.944 -2.004 -6.311 -N37 C17 C CSP 0 3.774 -1.170 -6.500 -N37 C18 C CR6 0 4.767 -0.138 -6.655 -N37 C19 C CR16 0 5.814 -0.017 -5.732 -N37 C20 C CR16 0 6.764 0.974 -5.881 -N37 C21 C CR16 0 6.689 1.858 -6.945 -N37 C22 C CR6 0 5.657 1.756 -7.873 -N37 C23 C CR16 0 4.698 0.759 -7.726 -N37 C24 C C 0 5.564 2.707 -9.030 -N37 N1 N NR5 0 -2.639 -2.908 -9.134 -N37 N2 N NRD6 0 -5.024 -3.129 -9.636 -N37 N3 N NRD6 0 -5.614 -2.073 -11.727 -N37 N4 N NH2 0 -4.084 -0.988 -13.079 -N37 N5 N NRD5 0 -1.993 -1.751 -10.944 -N37 N6 N NT3 1 2.875 -3.848 -1.590 -N37 N7 N NH2 0 4.475 3.458 -9.140 -N37 O1 O O2 0 -1.781 -2.824 -6.967 -N37 O2 O OH1 0 -2.422 -5.878 -7.019 -N37 O3 O OH1 0 0.305 -5.764 -7.176 -N37 O4 O OC -1 5.303 -5.097 -2.008 -N37 O5 O O 0 4.195 -6.872 -2.748 -N37 O6 O O 0 6.494 2.772 -9.849 -N37 H1 H H 0 -6.766 -3.021 -10.478 -N37 H2 H H 0 -0.725 -2.290 -9.512 -N37 H3 H H 0 -3.448 -3.732 -7.487 -N37 H4 H H 0 -1.948 -5.339 -8.870 -N37 H5 H H 0 0.035 -4.262 -8.458 -N37 H6 H H 0 -0.687 -3.922 -5.708 -N37 H7 H H 0 0.296 -1.765 -5.982 -N37 H8 H H 0 0.703 -2.158 -7.455 -N37 H9 H H 0 2.148 -3.836 -6.535 -N37 H10 H H 0 1.185 -3.946 -4.357 -N37 H11 H H 0 1.787 -2.518 -4.051 -N37 H12 H H 0 3.890 -3.301 -3.911 -N37 H13 H H 0 3.549 -4.609 -4.735 -N37 H14 H H 0 2.267 -5.360 -2.798 -N37 H15 H H 0 5.871 -0.614 -5.007 -N37 H16 H H 0 7.468 1.049 -5.255 -N37 H17 H H 0 7.341 2.530 -7.039 -N37 H18 H H 0 3.993 0.686 -8.355 -N37 H19 H H 0 -4.451 -1.238 -13.836 -N37 H20 H H 0 -3.551 -0.292 -13.050 -N37 H21 H H 0 2.806 -4.317 -0.811 -N37 H22 H H 0 2.115 -3.359 -1.704 -N37 H23 H H 0 3.585 -3.281 -1.531 -N37 H24 H H 0 4.394 4.031 -9.818 -N37 H25 H H 0 3.816 3.398 -8.542 -N37 H26 H H 0 -2.002 -6.615 -7.063 -N37 H27 H H 0 0.666 -5.631 -6.420 +N37 C1 C1 C CR56 0 -3.467 -2.657 -9.987 +N37 C2 C2 C CR16 0 -5.572 -2.004 -10.096 +N37 C3 C3 C CR6 0 -4.142 -1.138 -11.699 +N37 C4 C4 C CR56 0 -3.124 -1.891 -11.085 +N37 C5 C5 C CR15 0 -1.338 -2.855 -10.457 +N37 C6 C6 C CH1 0 -2.204 -4.196 -8.436 +N37 C7 C7 C CH1 0 -1.365 -5.466 -8.628 +N37 C8 C8 C CH1 0 0.002 -5.064 -8.049 +N37 C9 C9 C CH1 0 -0.355 -4.054 -6.953 +N37 C10 C10 C CH2 0 0.594 -2.883 -6.657 +N37 C11 C11 C CH1 0 1.944 -3.155 -5.968 +N37 C12 C12 C CH2 0 1.901 -3.533 -4.469 +N37 C13 C13 C CH2 0 3.178 -4.133 -3.868 +N37 C14 C14 C CH1 0 3.052 -4.798 -2.487 +N37 C15 C15 C C 0 4.336 -5.589 -2.167 +N37 C16 C16 C CSP 0 2.803 -1.964 -6.133 +N37 C17 C17 C CSP 0 3.524 -1.025 -6.250 +N37 C18 C18 C CR6 0 4.438 0.089 -6.371 +N37 C19 C19 C CR16 0 5.491 0.240 -5.471 +N37 C20 C20 C CR16 0 6.357 1.305 -5.599 +N37 C21 C21 C CR16 0 6.190 2.226 -6.616 +N37 C22 C22 C CR6 0 5.148 2.104 -7.535 +N37 C23 C23 C CR16 0 4.275 1.023 -7.397 +N37 C24 C24 C C 0 5.030 3.160 -8.627 +N37 N1 N1 N NH0 0 -2.311 -3.287 -9.586 +N37 N2 N2 N N20 0 -4.692 -2.754 -9.441 +N37 N3 N3 N N20 0 -5.385 -1.219 -11.163 +N37 N4 N4 N NH2 0 -3.947 -0.357 -12.762 +N37 N5 N5 N N20 0 -1.775 -2.028 -11.374 +N37 N6 N6 N NT3 1 2.789 -3.826 -1.386 +N37 N7 N7 N NH2 0 4.041 3.102 -9.517 +N37 O1 O1 O O2 0 -1.611 -3.472 -7.364 +N37 O2 O2 O OH1 0 -1.982 -6.549 -7.960 +N37 O3 O3 O OH1 0 0.692 -6.187 -7.511 +N37 O4 O4 O OC -1 5.338 -4.940 -1.781 +N37 O5 O5 O O 0 4.290 -6.831 -2.317 +N37 O6 O6 O O 0 5.863 4.080 -8.682 +N37 H1 H1 H H 0 -6.456 -2.027 -9.761 +N37 H2 H2 H H 0 -0.442 -3.136 -10.405 +N37 H3 H3 H H 0 -3.138 -4.469 -8.143 +N37 H4 H4 H H 0 -1.277 -5.663 -9.595 +N37 H5 H5 H H 0 0.555 -4.637 -8.753 +N37 H6 H6 H H 0 -0.511 -4.544 -6.107 +N37 H7 H7 H H 0 0.102 -2.240 -6.102 +N37 H8 H8 H H 0 0.780 -2.434 -7.510 +N37 H9 H9 H H 0 2.379 -3.898 -6.455 +N37 H10 H10 H H 0 1.169 -4.174 -4.333 +N37 H11 H11 H H 0 1.673 -2.727 -3.958 +N37 H12 H12 H H 0 3.849 -3.421 -3.801 +N37 H13 H13 H H 0 3.529 -4.804 -4.494 +N37 H14 H14 H H 0 2.294 -5.437 -2.516 +N37 H15 H15 H H 0 5.611 -0.385 -4.775 +N37 H16 H16 H H 0 7.072 1.407 -4.985 +N37 H17 H17 H H 0 6.793 2.945 -6.683 +N37 H18 H18 H H 0 3.560 0.913 -8.004 +N37 H19 H19 H H 0 -4.618 0.095 -13.110 +N37 H20 H20 H H 0 -3.144 -0.291 -13.117 +N37 H21 H21 H H 0 2.772 -4.263 -0.597 +N37 H22 H22 H H 0 1.989 -3.422 -1.487 +N37 H23 H23 H H 0 3.434 -3.197 -1.348 +N37 H24 H24 H H 0 3.998 3.731 -10.146 +N37 H25 H25 H H 0 3.415 2.479 -9.527 +N37 H26 H26 H H 0 -1.596 -7.272 -8.151 +N37 H27 H27 H H 0 1.490 -5.989 -7.328 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +N37 C1 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +N37 C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +N37 C3 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +N37 C4 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +N37 C5 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +N37 C6 C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +N37 C7 C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +N37 C8 C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +N37 C9 C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(H){1|N<3>,1|O<2>,2|H<1>} +N37 C10 C(C[5]C[5]O[5]H)(CCCH)(H)2 +N37 C11 C(CC[5]HH)(CCHH)(CC)(H) +N37 C12 C(CCCH)(CCHH)(H)2 +N37 C13 C(CCHH)(CCHN)(H)2 +N37 C14 C(CCHH)(NH3)(COO)(H) +N37 C15 C(CCHN)(O)2 +N37 C16 C(CC[6a])(CCCH) +N37 C17 C(C[6a]C[6a]2)(CC) +N37 C18 C[6a](C[6a]C[6a]H)2(CC){1|H<1>,2|C<3>} +N37 C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +N37 C20 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|C<3>} +N37 C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +N37 C22 C[6a](C[6a]C[6a]H)2(CNO){1|C<2>,1|C<3>,1|H<1>} +N37 C23 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +N37 C24 C(C[6a]C[6a]2)(NHH)(O) +N37 N1 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +N37 N2 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +N37 N3 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +N37 N4 N(C[6a]C[5a,6a]N[6a])(H)2 +N37 N5 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +N37 N6 N(CCCH)(H)3 +N37 N7 N(CC[6a]O)(H)2 +N37 O1 O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +N37 O2 O(C[5]C[5]2H)(H) +N37 O3 O(C[5]C[5]2H)(H) +N37 O4 O(CCO) +N37 O5 O(CCO) +N37 O6 O(CC[6a]N) +N37 H1 H(C[6a]N[6a]2) +N37 H2 H(C[5a]N[5a]2) +N37 H3 H(C[5]N[5a]C[5]O[5]) +N37 H4 H(C[5]C[5]2O) +N37 H5 H(C[5]C[5]2O) +N37 H6 H(C[5]C[5]O[5]C) +N37 H7 H(CC[5]CH) +N37 H8 H(CC[5]CH) +N37 H9 H(CC3) +N37 H10 H(CCCH) +N37 H11 H(CCCH) +N37 H12 H(CCCH) +N37 H13 H(CCCH) +N37 H14 H(CCCN) +N37 H15 H(C[6a]C[6a]2) +N37 H16 H(C[6a]C[6a]2) +N37 H17 H(C[6a]C[6a]2) +N37 H18 H(C[6a]C[6a]2) +N37 H19 H(NC[6a]H) +N37 H20 H(NC[6a]H) +N37 H21 H(NCHH) +N37 H22 H(NCHH) +N37 H23 H(NCHH) +N37 H24 H(NCH) +N37 H25 H(NCH) +N37 H26 H(OC[5]) +N37 H27 H(OC[5]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -N37 C3 N4 SINGLE n 1.330 0.0100 1.330 0.0100 -N37 C5 N5 DOUBLE y 1.310 0.0100 1.310 0.0100 +N37 C3 N4 SINGLE n 1.332 0.0107 1.332 0.0107 +N37 C5 N5 DOUBLE y 1.311 0.0100 1.311 0.0100 N37 C4 N5 SINGLE y 1.388 0.0100 1.388 0.0100 -N37 C3 C4 DOUBLE y 1.408 0.0100 1.408 0.0100 -N37 C3 N3 SINGLE y 1.354 0.0100 1.354 0.0100 -N37 C5 N1 SINGLE y 1.372 0.0100 1.372 0.0100 -N37 C1 C4 SINGLE y 1.381 0.0100 1.381 0.0100 -N37 C2 N3 DOUBLE y 1.339 0.0100 1.339 0.0100 +N37 C3 C4 DOUBLE y 1.407 0.0100 1.407 0.0100 +N37 C3 N3 SINGLE y 1.355 0.0106 1.355 0.0106 +N37 C5 N1 SINGLE y 1.371 0.0100 1.371 0.0100 +N37 C1 C4 SINGLE y 1.382 0.0100 1.382 0.0100 +N37 C2 N3 DOUBLE y 1.338 0.0100 1.338 0.0100 N37 C1 N1 SINGLE y 1.374 0.0101 1.374 0.0101 -N37 C6 N1 SINGLE n 1.458 0.0100 1.458 0.0100 -N37 C1 N2 DOUBLE y 1.343 0.0100 1.343 0.0100 -N37 C7 O2 SINGLE n 1.411 0.0100 1.411 0.0100 -N37 C6 C7 SINGLE n 1.525 0.0100 1.525 0.0100 -N37 C7 C8 SINGLE n 1.531 0.0100 1.531 0.0100 -N37 C2 N2 SINGLE y 1.330 0.0100 1.330 0.0100 -N37 C6 O1 SINGLE n 1.409 0.0100 1.409 0.0100 -N37 C8 C9 SINGLE n 1.528 0.0117 1.528 0.0117 +N37 C6 N1 SINGLE n 1.462 0.0102 1.462 0.0102 +N37 C1 N2 DOUBLE y 1.344 0.0100 1.344 0.0100 +N37 C7 O2 SINGLE n 1.412 0.0100 1.412 0.0100 +N37 C6 C7 SINGLE n 1.528 0.0100 1.528 0.0100 +N37 C7 C8 SINGLE n 1.532 0.0103 1.532 0.0103 +N37 C2 N2 SINGLE y 1.329 0.0100 1.329 0.0100 +N37 C6 O1 SINGLE n 1.423 0.0100 1.423 0.0100 +N37 C8 C9 SINGLE n 1.527 0.0118 1.527 0.0118 N37 C8 O3 SINGLE n 1.422 0.0100 1.422 0.0100 -N37 C24 O6 DOUBLE n 1.241 0.0105 1.241 0.0105 -N37 C9 O1 SINGLE n 1.447 0.0100 1.447 0.0100 -N37 C24 N7 SINGLE n 1.326 0.0100 1.326 0.0100 -N37 C22 C24 SINGLE n 1.500 0.0100 1.500 0.0100 -N37 C9 C10 SINGLE n 1.516 0.0192 1.516 0.0192 -N37 C10 C11 SINGLE n 1.522 0.0145 1.522 0.0145 -N37 C22 C23 DOUBLE y 1.388 0.0100 1.388 0.0100 -N37 C18 C23 SINGLE y 1.385 0.0196 1.385 0.0196 +N37 C24 O6 DOUBLE n 1.240 0.0103 1.240 0.0103 +N37 C9 O1 SINGLE n 1.446 0.0106 1.446 0.0106 +N37 C24 N7 SINGLE n 1.327 0.0100 1.327 0.0100 +N37 C22 C24 SINGLE n 1.502 0.0129 1.502 0.0129 +N37 C9 C10 SINGLE n 1.513 0.0200 1.513 0.0200 +N37 C10 C11 SINGLE n 1.533 0.0100 1.533 0.0100 +N37 C22 C23 DOUBLE y 1.390 0.0100 1.390 0.0100 +N37 C18 C23 SINGLE y 1.396 0.0100 1.396 0.0100 N37 C21 C22 SINGLE y 1.389 0.0100 1.389 0.0100 -N37 C11 C16 SINGLE n 1.467 0.0100 1.467 0.0100 -N37 C11 C12 SINGLE n 1.522 0.0178 1.522 0.0178 -N37 C16 C17 TRIPLE n 1.192 0.0100 1.192 0.0100 -N37 C17 C18 SINGLE n 1.440 0.0134 1.440 0.0134 -N37 C18 C19 DOUBLE y 1.398 0.0100 1.398 0.0100 -N37 C20 C21 DOUBLE y 1.381 0.0104 1.381 0.0104 -N37 C19 C20 SINGLE y 1.377 0.0100 1.377 0.0100 -N37 C12 C13 SINGLE n 1.518 0.0193 1.518 0.0193 -N37 C13 C14 SINGLE n 1.532 0.0100 1.532 0.0100 -N37 C14 N6 SINGLE n 1.488 0.0100 1.488 0.0100 -N37 C14 C15 SINGLE n 1.533 0.0100 1.533 0.0100 -N37 C15 O5 DOUBLE n 1.247 0.0187 1.247 0.0187 -N37 C15 O4 SINGLE n 1.247 0.0187 1.247 0.0187 -N37 C2 H1 SINGLE n 1.082 0.0130 0.945 0.0200 -N37 C5 H2 SINGLE n 1.082 0.0130 0.942 0.0170 -N37 C6 H3 SINGLE n 1.089 0.0100 0.984 0.0200 -N37 C7 H4 SINGLE n 1.089 0.0100 0.994 0.0200 -N37 C8 H5 SINGLE n 1.089 0.0100 0.992 0.0200 -N37 C9 H6 SINGLE n 1.089 0.0100 0.989 0.0197 -N37 C10 H7 SINGLE n 1.089 0.0100 0.980 0.0160 -N37 C10 H8 SINGLE n 1.089 0.0100 0.980 0.0160 -N37 C11 H9 SINGLE n 1.089 0.0100 0.983 0.0200 -N37 C12 H10 SINGLE n 1.089 0.0100 0.980 0.0146 -N37 C12 H11 SINGLE n 1.089 0.0100 0.980 0.0146 -N37 C13 H12 SINGLE n 1.089 0.0100 0.980 0.0160 -N37 C13 H13 SINGLE n 1.089 0.0100 0.980 0.0160 -N37 C14 H14 SINGLE n 1.089 0.0100 0.985 0.0200 -N37 C19 H15 SINGLE n 1.082 0.0130 0.941 0.0168 -N37 C20 H16 SINGLE n 1.082 0.0130 0.945 0.0124 -N37 C21 H17 SINGLE n 1.082 0.0130 0.941 0.0168 -N37 C23 H18 SINGLE n 1.082 0.0130 0.948 0.0147 -N37 N4 H19 SINGLE n 1.016 0.0100 0.877 0.0200 -N37 N4 H20 SINGLE n 1.016 0.0100 0.877 0.0200 -N37 N6 H21 SINGLE n 1.036 0.0160 0.911 0.0200 -N37 N6 H22 SINGLE n 1.036 0.0160 0.911 0.0200 -N37 N6 H23 SINGLE n 1.036 0.0160 0.911 0.0200 -N37 N7 H24 SINGLE n 1.016 0.0100 0.891 0.0200 -N37 N7 H25 SINGLE n 1.016 0.0100 0.891 0.0200 -N37 O2 H26 SINGLE n 0.970 0.0120 0.849 0.0200 -N37 O3 H27 SINGLE n 0.970 0.0120 0.849 0.0200 +N37 C11 C16 SINGLE n 1.471 0.0177 1.471 0.0177 +N37 C11 C12 SINGLE n 1.523 0.0194 1.523 0.0194 +N37 C16 C17 TRIPLE n 1.189 0.0100 1.189 0.0100 +N37 C17 C18 SINGLE n 1.446 0.0100 1.446 0.0100 +N37 C18 C19 DOUBLE y 1.396 0.0100 1.396 0.0100 +N37 C20 C21 DOUBLE y 1.382 0.0111 1.382 0.0111 +N37 C19 C20 SINGLE y 1.382 0.0121 1.382 0.0121 +N37 C12 C13 SINGLE n 1.528 0.0104 1.528 0.0104 +N37 C13 C14 SINGLE n 1.533 0.0100 1.533 0.0100 +N37 C14 N6 SINGLE n 1.487 0.0100 1.487 0.0100 +N37 C14 C15 SINGLE n 1.538 0.0113 1.538 0.0113 +N37 C15 O5 DOUBLE n 1.251 0.0183 1.251 0.0183 +N37 C15 O4 SINGLE n 1.251 0.0183 1.251 0.0183 +N37 C2 H1 SINGLE n 1.085 0.0150 0.946 0.0200 +N37 C5 H2 SINGLE n 1.085 0.0150 0.942 0.0168 +N37 C6 H3 SINGLE n 1.092 0.0100 1.016 0.0200 +N37 C7 H4 SINGLE n 1.092 0.0100 0.991 0.0200 +N37 C8 H5 SINGLE n 1.092 0.0100 0.991 0.0200 +N37 C9 H6 SINGLE n 1.092 0.0100 0.989 0.0200 +N37 C10 H7 SINGLE n 1.092 0.0100 0.981 0.0162 +N37 C10 H8 SINGLE n 1.092 0.0100 0.981 0.0162 +N37 C11 H9 SINGLE n 1.092 0.0100 0.989 0.0144 +N37 C12 H10 SINGLE n 1.092 0.0100 0.981 0.0162 +N37 C12 H11 SINGLE n 1.092 0.0100 0.981 0.0162 +N37 C13 H12 SINGLE n 1.092 0.0100 0.981 0.0141 +N37 C13 H13 SINGLE n 1.092 0.0100 0.981 0.0141 +N37 C14 H14 SINGLE n 1.092 0.0100 0.991 0.0200 +N37 C19 H15 SINGLE n 1.085 0.0150 0.943 0.0163 +N37 C20 H16 SINGLE n 1.085 0.0150 0.948 0.0134 +N37 C21 H17 SINGLE n 1.085 0.0150 0.942 0.0169 +N37 C23 H18 SINGLE n 1.085 0.0150 0.947 0.0149 +N37 N4 H19 SINGLE n 1.013 0.0120 0.880 0.0200 +N37 N4 H20 SINGLE n 1.013 0.0120 0.880 0.0200 +N37 N6 H21 SINGLE n 1.018 0.0520 0.902 0.0102 +N37 N6 H22 SINGLE n 1.018 0.0520 0.902 0.0102 +N37 N6 H23 SINGLE n 1.018 0.0520 0.902 0.0102 +N37 N7 H24 SINGLE n 1.013 0.0120 0.889 0.0200 +N37 N7 H25 SINGLE n 1.013 0.0120 0.889 0.0200 +N37 O2 H26 SINGLE n 0.972 0.0180 0.839 0.0200 +N37 O3 H27 SINGLE n 0.972 0.0180 0.839 0.0200 loop_ _chem_comp_angle.comp_id @@ -169,122 +239,122 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -N37 C4 C1 N1 105.616 1.50 -N37 C4 C1 N2 126.489 1.50 -N37 N1 C1 N2 127.895 1.50 -N37 N3 C2 N2 129.332 1.50 -N37 N3 C2 H1 115.313 1.50 -N37 N2 C2 H1 115.355 1.50 -N37 N4 C3 C4 123.792 1.50 -N37 N4 C3 N3 118.799 1.50 -N37 C4 C3 N3 117.409 1.50 -N37 N5 C4 C3 132.250 1.50 -N37 N5 C4 C1 110.483 1.50 -N37 C3 C4 C1 117.267 1.50 -N37 N5 C5 N1 113.469 1.50 -N37 N5 C5 H2 123.326 1.50 -N37 N1 C5 H2 123.206 1.50 -N37 N1 C6 C7 113.824 1.50 -N37 N1 C6 O1 108.477 1.50 -N37 N1 C6 H3 109.561 1.50 -N37 C7 C6 O1 106.047 1.50 -N37 C7 C6 H3 109.015 1.50 -N37 O1 C6 H3 109.807 1.50 -N37 O2 C7 C6 111.715 2.69 -N37 O2 C7 C8 112.782 2.45 -N37 O2 C7 H4 110.448 1.97 -N37 C6 C7 C8 101.239 1.50 -N37 C6 C7 H4 110.636 1.70 -N37 C8 C7 H4 110.596 1.51 -N37 C7 C8 C9 102.352 1.50 -N37 C7 C8 O3 111.581 2.83 -N37 C7 C8 H5 110.504 1.75 -N37 C9 C8 O3 110.985 2.41 -N37 C9 C8 H5 110.624 1.81 -N37 O3 C8 H5 110.380 1.67 -N37 C8 C9 O1 105.508 1.50 -N37 C8 C9 C10 114.308 1.50 -N37 C8 C9 H6 109.143 1.50 -N37 O1 C9 C10 109.832 2.52 -N37 O1 C9 H6 109.115 1.50 -N37 C10 C9 H6 108.791 1.87 -N37 C9 C10 C11 116.260 1.50 -N37 C9 C10 H7 108.430 1.50 -N37 C9 C10 H8 108.430 1.50 -N37 C11 C10 H7 108.492 1.50 -N37 C11 C10 H8 108.492 1.50 -N37 H7 C10 H8 107.535 1.50 -N37 C10 C11 C16 110.326 2.62 -N37 C10 C11 C12 113.886 2.49 -N37 C10 C11 H9 108.563 1.50 -N37 C16 C11 C12 110.326 2.62 -N37 C16 C11 H9 109.370 1.50 -N37 C12 C11 H9 108.563 1.50 -N37 C11 C12 C13 115.074 1.99 -N37 C11 C12 H10 108.492 1.50 -N37 C11 C12 H11 108.492 1.50 -N37 C13 C12 H10 108.801 1.50 -N37 C13 C12 H11 108.801 1.50 -N37 H10 C12 H11 107.657 1.50 -N37 C12 C13 C14 114.586 1.50 -N37 C12 C13 H12 108.801 1.50 -N37 C12 C13 H13 108.801 1.50 -N37 C14 C13 H12 108.549 1.50 -N37 C14 C13 H13 108.549 1.50 -N37 H12 C13 H13 107.844 1.50 -N37 C13 C14 N6 110.374 1.62 -N37 C13 C14 C15 111.037 2.40 -N37 C13 C14 H14 108.967 1.50 -N37 N6 C14 C15 109.241 1.50 -N37 N6 C14 H14 108.487 1.50 -N37 C15 C14 H14 108.824 1.50 -N37 C14 C15 O5 117.124 1.50 -N37 C14 C15 O4 117.124 1.50 -N37 O5 C15 O4 125.752 1.50 +N37 C4 C1 N1 105.797 1.50 +N37 C4 C1 N2 126.355 1.50 +N37 N1 C1 N2 127.848 1.50 +N37 N3 C2 N2 129.210 1.50 +N37 N3 C2 H1 115.363 1.50 +N37 N2 C2 H1 115.427 1.50 +N37 N4 C3 C4 123.773 1.50 +N37 N4 C3 N3 118.852 1.50 +N37 C4 C3 N3 117.375 1.50 +N37 N5 C4 C3 131.998 1.50 +N37 N5 C4 C1 110.646 1.50 +N37 C3 C4 C1 117.356 1.50 +N37 N5 C5 N1 113.692 1.50 +N37 N5 C5 H2 123.359 1.50 +N37 N1 C5 H2 122.949 1.50 +N37 N1 C6 C7 113.380 2.77 +N37 N1 C6 O1 108.577 1.50 +N37 N1 C6 H3 109.411 1.50 +N37 C7 C6 O1 106.114 1.65 +N37 C7 C6 H3 109.222 1.50 +N37 O1 C6 H3 109.833 2.53 +N37 O2 C7 C6 110.814 3.00 +N37 O2 C7 C8 112.677 3.00 +N37 O2 C7 H4 110.904 1.50 +N37 C6 C7 C8 101.406 1.50 +N37 C6 C7 H4 110.342 1.91 +N37 C8 C7 H4 110.788 1.91 +N37 C7 C8 C9 102.511 1.50 +N37 C7 C8 O3 111.671 3.00 +N37 C7 C8 H5 110.454 1.85 +N37 C9 C8 O3 110.821 3.00 +N37 C9 C8 H5 110.726 2.46 +N37 O3 C8 H5 110.541 2.08 +N37 C8 C9 O1 105.543 1.50 +N37 C8 C9 C10 116.498 2.80 +N37 C8 C9 H6 109.150 1.50 +N37 O1 C9 C10 109.785 3.00 +N37 O1 C9 H6 109.056 2.47 +N37 C10 C9 H6 108.886 2.21 +N37 C9 C10 C11 116.253 2.63 +N37 C9 C10 H7 108.460 1.50 +N37 C9 C10 H8 108.460 1.50 +N37 C11 C10 H7 108.480 1.50 +N37 C11 C10 H8 108.480 1.50 +N37 H7 C10 H8 107.701 1.50 +N37 C10 C11 C16 110.534 3.00 +N37 C10 C11 C12 113.452 3.00 +N37 C10 C11 H9 108.579 2.10 +N37 C16 C11 C12 110.534 3.00 +N37 C16 C11 H9 108.042 1.50 +N37 C12 C11 H9 108.304 1.50 +N37 C11 C12 C13 114.981 3.00 +N37 C11 C12 H10 108.686 1.50 +N37 C11 C12 H11 108.686 1.50 +N37 C13 C12 H10 108.791 1.50 +N37 C13 C12 H11 108.791 1.50 +N37 H10 C12 H11 107.516 1.50 +N37 C12 C13 C14 114.440 2.63 +N37 C12 C13 H12 108.791 1.50 +N37 C12 C13 H13 108.791 1.50 +N37 C14 C13 H12 108.677 1.74 +N37 C14 C13 H13 108.677 1.74 +N37 H12 C13 H13 107.655 1.50 +N37 C13 C14 N6 110.440 2.46 +N37 C13 C14 C15 111.059 3.00 +N37 C13 C14 H14 109.080 2.33 +N37 N6 C14 C15 109.258 1.50 +N37 N6 C14 H14 108.387 1.58 +N37 C15 C14 H14 108.774 1.79 +N37 C14 C15 O5 117.148 1.60 +N37 C14 C15 O4 117.148 1.60 +N37 O5 C15 O4 125.704 1.50 N37 C11 C16 C17 180.000 3.00 -N37 C16 C17 C18 177.148 2.11 -N37 C23 C18 C17 120.510 1.50 -N37 C23 C18 C19 119.054 1.50 -N37 C17 C18 C19 120.437 1.50 -N37 C18 C19 C20 120.311 1.50 -N37 C18 C19 H15 119.873 1.50 -N37 C20 C19 H15 119.816 1.50 -N37 C21 C20 C19 120.238 1.50 -N37 C21 C20 H16 119.881 1.50 -N37 C19 C20 H16 119.881 1.50 -N37 C22 C21 C20 120.412 1.50 -N37 C22 C21 H17 119.868 1.50 -N37 C20 C21 H17 119.719 1.50 -N37 C24 C22 C23 119.496 2.43 -N37 C24 C22 C21 120.932 2.37 -N37 C23 C22 C21 119.572 1.50 -N37 C22 C23 C18 120.413 1.50 -N37 C22 C23 H18 119.835 1.50 -N37 C18 C23 H18 119.752 1.50 -N37 O6 C24 N7 122.155 1.50 -N37 O6 C24 C22 119.820 1.50 -N37 N7 C24 C22 118.026 1.50 -N37 C5 N1 C1 105.693 1.50 -N37 C5 N1 C6 126.848 1.91 -N37 C1 N1 C6 127.459 1.80 -N37 C1 N2 C2 110.982 1.50 -N37 C3 N3 C2 118.521 1.50 -N37 C3 N4 H19 119.723 1.50 -N37 C3 N4 H20 119.723 1.50 -N37 H19 N4 H20 120.554 1.88 -N37 C5 N5 C4 104.739 1.50 -N37 C14 N6 H21 110.062 1.93 -N37 C14 N6 H22 110.062 1.93 -N37 C14 N6 H23 110.062 1.93 -N37 H21 N6 H22 109.028 2.41 -N37 H21 N6 H23 109.028 2.41 -N37 H22 N6 H23 109.028 2.41 -N37 C24 N7 H24 120.236 2.75 -N37 C24 N7 H25 120.236 2.75 -N37 H24 N7 H25 119.529 2.83 -N37 C6 O1 C9 109.426 1.50 -N37 C7 O2 H26 109.103 2.13 -N37 C8 O3 H27 108.744 3.00 +N37 C16 C17 C18 180.000 3.00 +N37 C23 C18 C17 119.990 1.50 +N37 C23 C18 C19 119.319 1.50 +N37 C17 C18 C19 120.691 1.50 +N37 C18 C19 C20 120.107 1.50 +N37 C18 C19 H15 119.967 1.50 +N37 C20 C19 H15 119.926 1.50 +N37 C21 C20 C19 120.211 1.50 +N37 C21 C20 H16 119.890 1.50 +N37 C19 C20 H16 119.890 1.50 +N37 C22 C21 C20 120.312 1.50 +N37 C22 C21 H17 119.913 1.50 +N37 C20 C21 H17 119.775 1.50 +N37 C24 C22 C23 119.595 3.00 +N37 C24 C22 C21 120.954 3.00 +N37 C23 C22 C21 119.452 1.50 +N37 C22 C23 C18 120.609 1.50 +N37 C22 C23 H18 119.709 1.50 +N37 C18 C23 H18 119.682 1.50 +N37 O6 C24 N7 122.350 1.50 +N37 O6 C24 C22 119.706 1.50 +N37 N7 C24 C22 117.945 1.50 +N37 C5 N1 C1 105.958 1.50 +N37 C5 N1 C6 127.072 3.00 +N37 C1 N1 C6 126.969 2.94 +N37 C1 N2 C2 111.101 1.50 +N37 C3 N3 C2 118.603 1.50 +N37 C3 N4 H19 119.818 3.00 +N37 C3 N4 H20 119.818 3.00 +N37 H19 N4 H20 120.363 3.00 +N37 C5 N5 C4 103.906 1.50 +N37 C14 N6 H21 109.990 3.00 +N37 C14 N6 H22 109.990 3.00 +N37 C14 N6 H23 109.990 3.00 +N37 H21 N6 H22 109.032 3.00 +N37 H21 N6 H23 109.032 3.00 +N37 H22 N6 H23 109.032 3.00 +N37 C24 N7 H24 120.142 3.00 +N37 C24 N7 H25 120.142 3.00 +N37 H24 N7 H25 119.717 3.00 +N37 C6 O1 C9 109.526 3.00 +N37 C7 O2 H26 109.217 3.00 +N37 C8 O3 H27 109.389 3.00 loop_ _chem_comp_tor.comp_id @@ -296,42 +366,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -N37 const_43 C4 C1 N1 C5 0.000 10.0 2 -N37 const_47 C4 C1 N2 C2 0.000 10.0 2 -N37 const_21 N1 C1 C4 N5 0.000 10.0 2 -N37 sp3_sp3_58 C10 C11 C12 C13 180.000 10.0 3 -N37 sp3_sp3_67 C11 C12 C13 C14 180.000 10.0 3 -N37 sp3_sp3_76 C12 C13 C14 N6 180.000 10.0 3 -N37 sp2_sp3_7 O5 C15 C14 C13 0.000 10.0 6 -N37 sp3_sp3_85 C13 C14 N6 H21 180.000 10.0 3 -N37 other_tor_1 C11 C16 C17 C18 180.000 10.0 1 -N37 other_tor_2 C16 C17 C18 C23 90.000 10.0 1 -N37 const_51 C17 C18 C19 C20 180.000 10.0 2 -N37 const_sp2_sp2_3 C17 C18 C23 C22 180.000 5.0 2 -N37 const_17 C18 C19 C20 C21 0.000 10.0 2 -N37 const_13 C19 C20 C21 C22 0.000 10.0 2 -N37 const_33 N3 C2 N2 C1 0.000 10.0 2 -N37 const_31 N2 C2 N3 C3 0.000 10.0 2 -N37 const_10 C20 C21 C22 C24 180.000 10.0 2 -N37 const_sp2_sp2_7 C24 C22 C23 C18 180.000 5.0 2 -N37 sp2_sp2_10 C23 C22 C24 O6 0.000 5.0 2 -N37 sp2_sp2_7 O6 C24 N7 H24 0.000 5.0 2 -N37 const_30 N4 C3 N3 C2 180.000 10.0 2 -N37 sp2_sp2_1 C4 C3 N4 H19 180.000 5.0 2 -N37 const_28 N4 C3 C4 N5 0.000 10.0 2 -N37 const_36 C3 C4 N5 C5 180.000 10.0 2 -N37 const_39 N5 C5 N1 C1 0.000 10.0 2 -N37 const_37 N1 C5 N5 C4 0.000 10.0 2 -N37 sp2_sp3_1 C5 N1 C6 C7 150.000 10.0 6 -N37 sp3_sp3_35 N1 C6 O1 C9 60.000 10.0 3 -N37 sp3_sp3_5 N1 C6 C7 O2 60.000 10.0 3 -N37 sp3_sp3_31 C6 C7 O2 H26 180.000 10.0 3 -N37 sp3_sp3_14 O2 C7 C8 O3 -60.000 10.0 3 -N37 sp3_sp3_37 C7 C8 O3 H27 180.000 10.0 3 -N37 sp3_sp3_23 O3 C8 C9 C10 60.000 10.0 3 -N37 sp3_sp3_29 C10 C9 O1 C6 180.000 10.0 3 -N37 sp3_sp3_40 C11 C10 C9 C8 180.000 10.0 3 -N37 sp3_sp3_49 C9 C10 C11 C16 180.000 10.0 3 +N37 const_0 C4 C1 N1 C5 0.000 0.0 1 +N37 const_1 C4 C1 N2 C2 0.000 0.0 1 +N37 const_2 N1 C1 C4 N5 0.000 0.0 1 +N37 sp3_sp3_1 C10 C11 C12 C13 180.000 10.0 3 +N37 sp3_sp3_2 C11 C12 C13 C14 180.000 10.0 3 +N37 sp3_sp3_3 C12 C13 C14 N6 180.000 10.0 3 +N37 sp2_sp3_1 O5 C15 C14 C13 0.000 20.0 6 +N37 sp3_sp3_4 C13 C14 N6 H21 180.000 10.0 3 +N37 const_3 C17 C18 C19 C20 180.000 0.0 1 +N37 const_4 C17 C18 C23 C22 180.000 0.0 1 +N37 const_5 C18 C19 C20 C21 0.000 0.0 1 +N37 const_6 C19 C20 C21 C22 0.000 0.0 1 +N37 const_7 N3 C2 N2 C1 0.000 0.0 1 +N37 const_8 N2 C2 N3 C3 0.000 0.0 1 +N37 const_9 C20 C21 C22 C24 180.000 0.0 1 +N37 const_10 C24 C22 C23 C18 180.000 0.0 1 +N37 sp2_sp2_1 C23 C22 C24 O6 0.000 5.0 2 +N37 sp2_sp2_2 O6 C24 N7 H24 0.000 5.0 2 +N37 const_11 N4 C3 N3 C2 180.000 0.0 1 +N37 sp2_sp2_3 C4 C3 N4 H19 180.000 5.0 2 +N37 const_12 N4 C3 C4 N5 0.000 0.0 1 +N37 const_13 C3 C4 N5 C5 180.000 0.0 1 +N37 const_14 N5 C5 N1 C1 0.000 0.0 1 +N37 const_15 N1 C5 N5 C4 0.000 0.0 1 +N37 sp2_sp3_2 C5 N1 C6 C7 150.000 20.0 6 +N37 sp3_sp3_5 N1 C6 O1 C9 60.000 10.0 3 +N37 sp3_sp3_6 N1 C6 C7 O2 60.000 10.0 3 +N37 sp3_sp3_7 C6 C7 O2 H26 180.000 10.0 3 +N37 sp3_sp3_8 O2 C7 C8 O3 -60.000 10.0 3 +N37 sp3_sp3_9 C7 C8 O3 H27 180.000 10.0 3 +N37 sp3_sp3_10 O3 C8 C9 C10 60.000 10.0 3 +N37 sp3_sp3_11 C10 C9 O1 C6 180.000 10.0 3 +N37 sp3_sp3_12 C11 C10 C9 C8 180.000 10.0 3 +N37 sp3_sp3_13 C9 C10 C11 C16 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -357,43 +425,77 @@ N37 plan-1 C1 0.020 N37 plan-1 C2 0.020 N37 plan-1 C3 0.020 N37 plan-1 C4 0.020 -N37 plan-1 C5 0.020 -N37 plan-1 C6 0.020 N37 plan-1 H1 0.020 -N37 plan-1 H2 0.020 N37 plan-1 N1 0.020 N37 plan-1 N2 0.020 N37 plan-1 N3 0.020 N37 plan-1 N4 0.020 N37 plan-1 N5 0.020 -N37 plan-2 C17 0.020 -N37 plan-2 C18 0.020 -N37 plan-2 C19 0.020 -N37 plan-2 C20 0.020 -N37 plan-2 C21 0.020 -N37 plan-2 C22 0.020 -N37 plan-2 C23 0.020 -N37 plan-2 C24 0.020 -N37 plan-2 H15 0.020 -N37 plan-2 H16 0.020 -N37 plan-2 H17 0.020 -N37 plan-2 H18 0.020 -N37 plan-3 C14 0.020 -N37 plan-3 C15 0.020 -N37 plan-3 O4 0.020 -N37 plan-3 O5 0.020 -N37 plan-4 C22 0.020 -N37 plan-4 C24 0.020 -N37 plan-4 N7 0.020 -N37 plan-4 O6 0.020 -N37 plan-5 C3 0.020 -N37 plan-5 H19 0.020 -N37 plan-5 H20 0.020 -N37 plan-5 N4 0.020 -N37 plan-6 C24 0.020 -N37 plan-6 H24 0.020 -N37 plan-6 H25 0.020 -N37 plan-6 N7 0.020 +N37 plan-2 C1 0.020 +N37 plan-2 C3 0.020 +N37 plan-2 C4 0.020 +N37 plan-2 C5 0.020 +N37 plan-2 C6 0.020 +N37 plan-2 H2 0.020 +N37 plan-2 N1 0.020 +N37 plan-2 N2 0.020 +N37 plan-2 N5 0.020 +N37 plan-3 C17 0.020 +N37 plan-3 C18 0.020 +N37 plan-3 C19 0.020 +N37 plan-3 C20 0.020 +N37 plan-3 C21 0.020 +N37 plan-3 C22 0.020 +N37 plan-3 C23 0.020 +N37 plan-3 C24 0.020 +N37 plan-3 H15 0.020 +N37 plan-3 H16 0.020 +N37 plan-3 H17 0.020 +N37 plan-3 H18 0.020 +N37 plan-4 C14 0.020 +N37 plan-4 C15 0.020 +N37 plan-4 O4 0.020 +N37 plan-4 O5 0.020 +N37 plan-5 C22 0.020 +N37 plan-5 C24 0.020 +N37 plan-5 N7 0.020 +N37 plan-5 O6 0.020 +N37 plan-6 C3 0.020 +N37 plan-6 H19 0.020 +N37 plan-6 H20 0.020 +N37 plan-6 N4 0.020 +N37 plan-7 C24 0.020 +N37 plan-7 H24 0.020 +N37 plan-7 H25 0.020 +N37 plan-7 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +N37 ring-1 C1 YES +N37 ring-1 C2 YES +N37 ring-1 C3 YES +N37 ring-1 C4 YES +N37 ring-1 N2 YES +N37 ring-1 N3 YES +N37 ring-2 C1 YES +N37 ring-2 C4 YES +N37 ring-2 C5 YES +N37 ring-2 N1 YES +N37 ring-2 N5 YES +N37 ring-3 C18 YES +N37 ring-3 C19 YES +N37 ring-3 C20 YES +N37 ring-3 C21 YES +N37 ring-3 C22 YES +N37 ring-3 C23 YES +N37 ring-4 C6 NO +N37 ring-4 C7 NO +N37 ring-4 C8 NO +N37 ring-4 C9 NO +N37 ring-4 O1 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -401,23 +503,23 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -N37 SMILES ACDLabs 12.01 c12ncnc(c1ncn2C3OC(C(C3O)O)CC(C#Cc4cccc(c4)C(N)=O)CCC(N)C(O)=O)N -N37 InChI InChI 1.03 InChI=1S/C24H27N7O6/c25-15(24(35)36)7-6-13(5-4-12-2-1-3-14(8-12)21(27)34)9-16-18(32)19(33)23(37-16)31-11-30-17-20(26)28-10-29-22(17)31/h1-3,8,10-11,13,15-16,18-19,23,32-33H,6-7,9,25H2,(H2,27,34)(H,35,36)(H2,26,28,29)/t13-,15-,16+,18+,19+,23+/m0/s1 +N37 SMILES ACDLabs 12.01 "c12ncnc(c1ncn2C3OC(C(C3O)O)CC(C#Cc4cccc(c4)C(N)=O)CCC(N)C(O)=O)N" +N37 InChI InChI 1.03 "InChI=1S/C24H27N7O6/c25-15(24(35)36)7-6-13(5-4-12-2-1-3-14(8-12)21(27)34)9-16-18(32)19(33)23(37-16)31-11-30-17-20(26)28-10-29-22(17)31/h1-3,8,10-11,13,15-16,18-19,23,32-33H,6-7,9,25H2,(H2,27,34)(H,35,36)(H2,26,28,29)/t13-,15-,16+,18+,19+,23+/m0/s1" N37 InChIKey InChI 1.03 QRKSTGPKAQGBDD-GGPTZFPQSA-N -N37 SMILES_CANONICAL CACTVS 3.385 N[C@@H](CC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C#Cc4cccc(c4)C(N)=O)C(O)=O -N37 SMILES CACTVS 3.385 N[CH](CC[CH](C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C#Cc4cccc(c4)C(N)=O)C(O)=O -N37 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(cc(c1)C(=O)N)C#C[C@@H](CC[C@@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O -N37 SMILES "OpenEye OEToolkits" 2.0.7 c1cc(cc(c1)C(=O)N)C#CC(CCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O +N37 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C#Cc4cccc(c4)C(N)=O)C(O)=O" +N37 SMILES CACTVS 3.385 "N[CH](CC[CH](C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C#Cc4cccc(c4)C(N)=O)C(O)=O" +N37 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(=O)N)C#C[C@@H](CC[C@@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O" +N37 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(=O)N)C#CC(CCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -N37 acedrg 243 "dictionary generator" -N37 acedrg_database 11 "data source" -N37 rdkit 2017.03.2 "Chemoinformatics tool" -N37 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +N37 acedrg 326 "dictionary generator" +N37 acedrg_database 12 "data source" +N37 rdkit 2023.03.3 "Chemoinformatics tool" +N37 servalcat 0.4.120 'optimization tool' loop_ _chem_comp_alias.comp_id diff --git a/n/N48.cif b/n/N48.cif index 3648beb28..0e572f66b 100644 --- a/n/N48.cif +++ b/n/N48.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,119 +7,170 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -N48 N48 4-cyano-N-(7-methoxy-1,4-dimethyl-2-oxo-1,2-dihydroquinolin-6-yl)benzene-1-sulfonamide NON-POLYMER 44 27 . -# +N48 N48 "4-cyano-N-(7-methoxy-1,4-dimethyl-2-oxo-1,2-dihydroquinolin-6-yl)benzene-1-sulfonamide" NON-POLYMER 44 27 . + data_comp_N48 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -N48 O3 O O 0 -0.542 -15.457 -14.765 -N48 C14 C CR6 0 -1.164 -16.031 -13.849 -N48 C13 C CR16 0 -1.118 -17.463 -13.722 -N48 C12 C CR6 0 -1.790 -18.091 -12.731 -N48 C18 C CH3 0 -1.712 -19.595 -12.642 -N48 N2 N NR6 0 -1.901 -15.276 -12.952 -N48 C15 C CH3 0 -1.883 -13.815 -13.167 -N48 C16 C CR66 0 -2.615 -15.896 -11.907 -N48 C17 C CR16 0 -3.379 -15.154 -10.975 -N48 C1 C CR6 0 -4.070 -15.793 -9.948 -N48 O O O2 0 -4.846 -15.177 -8.997 -N48 C C CH3 0 -4.685 -13.782 -8.743 -N48 C11 C CR66 0 -2.568 -17.309 -11.784 -N48 C10 C CR16 0 -3.281 -17.934 -10.733 -N48 C2 C CR6 0 -4.030 -17.198 -9.834 -N48 N N NH1 0 -4.753 -17.812 -8.764 -N48 S S S3 0 -5.414 -19.301 -8.720 -N48 O1 O O 0 -4.336 -20.205 -8.465 -N48 O2 O O 0 -6.504 -19.233 -7.797 -N48 C3 C CR6 0 -6.072 -19.637 -10.316 -N48 C8 C CR16 0 -6.882 -18.697 -10.928 -N48 C7 C CR16 0 -7.404 -18.953 -12.184 -N48 C6 C CR6 0 -7.118 -20.152 -12.830 -N48 C9 C CSP 0 -7.662 -20.420 -14.137 -N48 N1 N NSP 0 -8.047 -20.619 -15.201 -N48 C5 C CR16 0 -6.302 -21.091 -12.204 -N48 C4 C CR16 0 -5.781 -20.833 -10.948 -N48 H1 H H 0 -0.612 -17.964 -14.339 -N48 H2 H H 0 -1.386 -19.855 -11.763 -N48 H3 H H 0 -1.108 -19.944 -13.320 -N48 H4 H H 0 -2.597 -19.977 -12.779 -N48 H5 H H 0 -2.378 -13.354 -12.485 -N48 H6 H H 0 -2.277 -13.613 -14.031 -N48 H7 H H 0 -0.965 -13.497 -13.150 -N48 H8 H H 0 -3.425 -14.213 -11.039 -N48 H9 H H 0 -5.001 -13.276 -9.510 -N48 H10 H H 0 -3.746 -13.586 -8.589 -N48 H11 H H 0 -5.200 -13.536 -7.958 -N48 H12 H H 0 -3.254 -18.867 -10.651 -N48 H13 H H 0 -4.853 -17.343 -8.046 -N48 H14 H H 0 -7.076 -17.883 -10.490 -N48 H15 H H 0 -7.953 -18.311 -12.596 -N48 H16 H H 0 -6.102 -21.904 -12.630 -N48 H17 H H 0 -5.229 -21.473 -10.527 +N48 O3 O1 O O 0 -0.197 -15.409 -14.635 +N48 C14 C1 C CR6 0 -0.912 -15.959 -13.787 +N48 C13 C2 C CR16 0 -1.056 -17.372 -13.775 +N48 C12 C3 C CR6 0 -1.815 -18.037 -12.879 +N48 C18 C4 C CH3 0 -1.897 -19.544 -12.958 +N48 N2 N1 N NH0 0 -1.603 -15.223 -12.822 +N48 C15 C5 C CH3 0 -1.449 -13.756 -12.845 +N48 C16 C6 C CR66 0 -2.411 -15.858 -11.867 +N48 C17 C7 C CR16 0 -3.114 -15.123 -10.884 +N48 C1 C8 C CR6 0 -3.903 -15.765 -9.960 +N48 O O2 O O 0 -4.668 -15.281 -8.927 +N48 C C9 C CH3 0 -4.751 -13.885 -8.623 +N48 C11 C10 C CR66 0 -2.526 -17.282 -11.887 +N48 C10 C11 C CR16 0 -3.353 -17.904 -10.911 +N48 C2 C12 C CR6 0 -4.009 -17.157 -9.967 +N48 N N2 N NH1 0 -4.872 -17.714 -8.970 +N48 S S1 S S3 0 -5.425 -19.239 -8.793 +N48 O1 O3 O O 0 -4.273 -20.048 -8.536 +N48 O2 O4 O O 0 -6.474 -19.187 -7.823 +N48 C3 C13 C CR6 0 -6.129 -19.696 -10.339 +N48 C8 C14 C CR16 0 -7.041 -18.842 -10.944 +N48 C7 C15 C CR16 0 -7.594 -19.182 -12.164 +N48 C6 C16 C CR6 0 -7.231 -20.372 -12.784 +N48 C9 C17 C CSP 0 -7.808 -20.726 -14.055 +N48 N1 N3 N NSP 0 -8.263 -21.006 -15.066 +N48 C5 C18 C CR16 0 -6.311 -21.221 -12.178 +N48 C4 C19 C CR16 0 -5.757 -20.883 -10.958 +N48 H1 H1 H H 0 -0.588 -17.865 -14.427 +N48 H2 H2 H H 0 -1.629 -19.933 -12.111 +N48 H3 H3 H H 0 -1.314 -19.884 -13.656 +N48 H4 H4 H H 0 -2.809 -19.811 -13.154 +N48 H5 H5 H H 0 -2.318 -13.336 -12.942 +N48 H6 H6 H H 0 -0.899 -13.475 -13.589 +N48 H7 H7 H H 0 -1.028 -13.460 -12.024 +N48 H8 H8 H H 0 -3.048 -14.190 -10.859 +N48 H9 H9 H H 0 -3.864 -13.546 -8.420 +N48 H10 H10 H H 0 -5.330 -13.756 -7.855 +N48 H11 H11 H H 0 -5.113 -13.409 -9.387 +N48 H12 H12 H H 0 -3.442 -18.839 -10.901 +N48 H13 H13 H H 0 -5.152 -17.184 -8.356 +N48 H14 H14 H H 0 -7.283 -18.040 -10.523 +N48 H15 H15 H H 0 -8.217 -18.602 -12.570 +N48 H16 H16 H H 0 -6.063 -22.029 -12.594 +N48 H17 H17 H H 0 -5.139 -21.455 -10.550 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +N48 O3 O(C[6a]C[6a]N[6a]) +N48 C14 C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]H)(O){1|C<4>,2|C<3>} +N48 C13 C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]O)(H){1|C<4>,2|C<3>} +N48 C12 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CH3){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +N48 C18 C(C[6a]C[6a,6a]C[6a])(H)3 +N48 N2 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CH3){2|H<1>,3|C<3>} +N48 C15 C(N[6a]C[6a,6a]C[6a])(H)3 +N48 C16 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]C){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>} +N48 C17 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]O)(H){1|C<4>,1|N<3>,3|C<3>} +N48 C1 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(OC){1|C<3>,1|H<1>,1|N<3>} +N48 O O(C[6a]C[6a]2)(CH3) +N48 C C(OC[6a])(H)3 +N48 C11 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|C<4>,1|N<3>,2|C<3>,2|H<1>} +N48 C10 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(H){1|C<4>,1|N<3>,1|O<2>,2|C<3>} +N48 C2 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(NHS){1|H<1>,2|C<3>} +N48 N N(C[6a]C[6a]2)(SC[6a]OO)(H) +N48 S S(C[6a]C[6a]2)(NC[6a]H)(O)2 +N48 O1 O(SC[6a]NO) +N48 O2 O(SC[6a]NO) +N48 C3 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +N48 C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>} +N48 C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +N48 C6 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +N48 C9 C(C[6a]C[6a]2)(N) +N48 N1 N(CC[6a]) +N48 C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +N48 C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>} +N48 H1 H(C[6a]C[6a]2) +N48 H2 H(CC[6a]HH) +N48 H3 H(CC[6a]HH) +N48 H4 H(CC[6a]HH) +N48 H5 H(CN[6a]HH) +N48 H6 H(CN[6a]HH) +N48 H7 H(CN[6a]HH) +N48 H8 H(C[6a]C[6a,6a]C[6a]) +N48 H9 H(CHHO) +N48 H10 H(CHHO) +N48 H11 H(CHHO) +N48 H12 H(C[6a]C[6a,6a]C[6a]) +N48 H13 H(NC[6a]S) +N48 H14 H(C[6a]C[6a]2) +N48 H15 H(C[6a]C[6a]2) +N48 H16 H(C[6a]C[6a]2) +N48 H17 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -N48 C9 N1 TRIPLE n 1.149 0.0200 1.149 0.0200 -N48 O3 C14 DOUBLE n 1.244 0.0117 1.244 0.0117 -N48 C6 C9 SINGLE n 1.441 0.0112 1.441 0.0112 -N48 C14 C13 SINGLE y 1.439 0.0111 1.439 0.0111 -N48 C14 N2 SINGLE y 1.378 0.0100 1.378 0.0100 -N48 C13 C12 DOUBLE y 1.350 0.0103 1.350 0.0103 -N48 N2 C15 SINGLE n 1.467 0.0100 1.467 0.0100 -N48 N2 C16 SINGLE y 1.392 0.0100 1.392 0.0100 -N48 C6 C5 DOUBLE y 1.390 0.0100 1.390 0.0100 -N48 C7 C6 SINGLE y 1.390 0.0100 1.390 0.0100 -N48 C12 C18 SINGLE n 1.502 0.0139 1.502 0.0139 -N48 C12 C11 SINGLE y 1.444 0.0113 1.444 0.0113 -N48 C5 C4 SINGLE y 1.380 0.0100 1.380 0.0100 -N48 C8 C7 DOUBLE y 1.380 0.0100 1.380 0.0100 -N48 C16 C11 DOUBLE y 1.404 0.0111 1.404 0.0111 -N48 C16 C17 SINGLE y 1.404 0.0100 1.404 0.0100 -N48 C11 C10 SINGLE y 1.405 0.0125 1.405 0.0125 -N48 C17 C1 DOUBLE y 1.386 0.0100 1.386 0.0100 -N48 C3 C4 DOUBLE y 1.378 0.0100 1.378 0.0100 -N48 C3 C8 SINGLE y 1.378 0.0100 1.378 0.0100 -N48 C10 C2 DOUBLE y 1.378 0.0104 1.378 0.0104 -N48 S C3 SINGLE n 1.757 0.0100 1.757 0.0100 -N48 C1 C2 SINGLE y 1.403 0.0142 1.403 0.0142 -N48 C1 O SINGLE n 1.368 0.0100 1.368 0.0100 -N48 C2 N SINGLE n 1.422 0.0124 1.422 0.0124 -N48 O C SINGLE n 1.424 0.0117 1.424 0.0117 -N48 S O1 DOUBLE n 1.430 0.0100 1.430 0.0100 -N48 N S SINGLE n 1.627 0.0106 1.627 0.0106 -N48 S O2 DOUBLE n 1.430 0.0100 1.430 0.0100 -N48 C13 H1 SINGLE n 1.082 0.0130 0.943 0.0168 -N48 C18 H2 SINGLE n 1.089 0.0100 0.973 0.0200 -N48 C18 H3 SINGLE n 1.089 0.0100 0.973 0.0200 -N48 C18 H4 SINGLE n 1.089 0.0100 0.973 0.0200 -N48 C15 H5 SINGLE n 1.089 0.0100 0.971 0.0182 -N48 C15 H6 SINGLE n 1.089 0.0100 0.971 0.0182 -N48 C15 H7 SINGLE n 1.089 0.0100 0.971 0.0182 -N48 C17 H8 SINGLE n 1.082 0.0130 0.947 0.0100 -N48 C H9 SINGLE n 1.089 0.0100 0.971 0.0157 -N48 C H10 SINGLE n 1.089 0.0100 0.971 0.0157 -N48 C H11 SINGLE n 1.089 0.0100 0.971 0.0157 -N48 C10 H12 SINGLE n 1.082 0.0130 0.940 0.0175 -N48 N H13 SINGLE n 1.016 0.0100 0.863 0.0160 -N48 C8 H14 SINGLE n 1.082 0.0130 0.945 0.0130 -N48 C7 H15 SINGLE n 1.082 0.0130 0.940 0.0144 -N48 C5 H16 SINGLE n 1.082 0.0130 0.940 0.0144 -N48 C4 H17 SINGLE n 1.082 0.0130 0.945 0.0130 +N48 C9 N1 TRIPLE n 1.143 0.0104 1.143 0.0104 +N48 O3 C14 DOUBLE n 1.237 0.0120 1.237 0.0120 +N48 C6 C9 SINGLE n 1.440 0.0107 1.440 0.0107 +N48 C14 C13 SINGLE y 1.423 0.0111 1.423 0.0111 +N48 C14 N2 SINGLE y 1.388 0.0143 1.388 0.0143 +N48 C13 C12 DOUBLE y 1.349 0.0100 1.349 0.0100 +N48 N2 C15 SINGLE n 1.468 0.0100 1.468 0.0100 +N48 N2 C16 SINGLE y 1.393 0.0100 1.393 0.0100 +N48 C6 C5 DOUBLE y 1.391 0.0100 1.391 0.0100 +N48 C7 C6 SINGLE y 1.391 0.0100 1.391 0.0100 +N48 C12 C18 SINGLE n 1.501 0.0141 1.501 0.0141 +N48 C12 C11 SINGLE y 1.429 0.0100 1.429 0.0100 +N48 C5 C4 SINGLE y 1.382 0.0100 1.382 0.0100 +N48 C8 C7 DOUBLE y 1.382 0.0100 1.382 0.0100 +N48 C16 C11 DOUBLE y 1.425 0.0131 1.425 0.0131 +N48 C16 C17 SINGLE y 1.405 0.0117 1.405 0.0117 +N48 C11 C10 SINGLE y 1.419 0.0124 1.419 0.0124 +N48 C17 C1 DOUBLE y 1.367 0.0104 1.367 0.0104 +N48 C3 C4 DOUBLE y 1.387 0.0100 1.387 0.0100 +N48 C3 C8 SINGLE y 1.387 0.0100 1.387 0.0100 +N48 C10 C2 DOUBLE y 1.370 0.0114 1.370 0.0114 +N48 S C3 SINGLE n 1.755 0.0113 1.755 0.0113 +N48 C1 C2 SINGLE y 1.396 0.0100 1.396 0.0100 +N48 C1 O SINGLE n 1.366 0.0100 1.366 0.0100 +N48 C2 N SINGLE n 1.423 0.0122 1.423 0.0122 +N48 O C SINGLE n 1.424 0.0142 1.424 0.0142 +N48 S O1 DOUBLE n 1.430 0.0100 1.430 0.0100 +N48 N S SINGLE n 1.628 0.0112 1.628 0.0112 +N48 S O2 DOUBLE n 1.430 0.0100 1.430 0.0100 +N48 C13 H1 SINGLE n 1.085 0.0150 0.942 0.0153 +N48 C18 H2 SINGLE n 1.092 0.0100 0.970 0.0185 +N48 C18 H3 SINGLE n 1.092 0.0100 0.970 0.0185 +N48 C18 H4 SINGLE n 1.092 0.0100 0.970 0.0185 +N48 C15 H5 SINGLE n 1.092 0.0100 0.969 0.0163 +N48 C15 H6 SINGLE n 1.092 0.0100 0.969 0.0163 +N48 C15 H7 SINGLE n 1.092 0.0100 0.969 0.0163 +N48 C17 H8 SINGLE n 1.085 0.0150 0.938 0.0112 +N48 C H9 SINGLE n 1.092 0.0100 0.971 0.0159 +N48 C H10 SINGLE n 1.092 0.0100 0.971 0.0159 +N48 C H11 SINGLE n 1.092 0.0100 0.971 0.0159 +N48 C10 H12 SINGLE n 1.085 0.0150 0.943 0.0160 +N48 N H13 SINGLE n 1.013 0.0120 0.856 0.0200 +N48 C8 H14 SINGLE n 1.085 0.0150 0.937 0.0168 +N48 C7 H15 SINGLE n 1.085 0.0150 0.943 0.0163 +N48 C5 H16 SINGLE n 1.085 0.0150 0.943 0.0163 +N48 C4 H17 SINGLE n 1.085 0.0150 0.937 0.0168 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -128,83 +178,84 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -N48 O3 C14 C13 121.820 1.50 -N48 O3 C14 N2 118.187 1.50 -N48 C13 C14 N2 119.994 2.98 -N48 C14 C13 C12 120.440 1.50 -N48 C14 C13 H1 119.641 1.50 -N48 C12 C13 H1 119.919 1.50 -N48 C13 C12 C18 119.904 2.09 -N48 C13 C12 C11 119.065 1.50 -N48 C18 C12 C11 121.032 1.50 -N48 C12 C18 H2 109.769 1.50 -N48 C12 C18 H3 109.769 1.50 -N48 C12 C18 H4 109.769 1.50 -N48 H2 C18 H3 109.180 1.50 -N48 H2 C18 H4 109.180 1.50 -N48 H3 C18 H4 109.180 1.50 -N48 C14 N2 C15 117.867 1.50 -N48 C14 N2 C16 121.814 1.50 -N48 C15 N2 C16 120.319 1.50 -N48 N2 C15 H5 109.345 1.50 -N48 N2 C15 H6 109.345 1.50 -N48 N2 C15 H7 109.345 1.50 -N48 H5 C15 H6 109.454 1.88 -N48 H5 C15 H7 109.454 1.88 -N48 H6 C15 H7 109.454 1.88 -N48 N2 C16 C11 119.568 1.50 -N48 N2 C16 C17 120.130 1.50 -N48 C11 C16 C17 120.302 1.50 -N48 C16 C17 C1 119.717 1.50 -N48 C16 C17 H8 120.148 1.50 -N48 C1 C17 H8 120.135 1.50 -N48 C17 C1 C2 120.296 1.50 -N48 C17 C1 O 123.855 2.49 -N48 C2 C1 O 115.849 2.40 -N48 C1 O C 117.273 1.50 -N48 O C H9 109.428 1.50 -N48 O C H10 109.428 1.50 -N48 O C H11 109.428 1.50 -N48 H9 C H10 109.509 1.50 -N48 H9 C H11 109.509 1.50 -N48 H10 C H11 109.509 1.50 -N48 C12 C11 C16 119.121 1.50 -N48 C12 C11 C10 121.648 1.50 -N48 C16 C11 C10 119.231 1.50 -N48 C11 C10 C2 120.550 1.50 -N48 C11 C10 H12 119.472 1.50 -N48 C2 C10 H12 119.979 1.50 -N48 C10 C2 C1 119.904 1.50 -N48 C10 C2 N 121.527 2.31 -N48 C1 C2 N 118.570 1.57 -N48 C2 N S 124.759 3.00 -N48 C2 N H13 117.795 1.56 -N48 S N H13 117.446 1.95 -N48 C3 S O1 108.260 1.50 -N48 C3 S N 106.694 1.50 -N48 C3 S O2 108.260 1.50 -N48 O1 S N 106.760 2.22 -N48 O1 S O2 119.445 1.50 -N48 N S O2 106.760 2.22 -N48 C4 C3 C8 120.388 1.50 -N48 C4 C3 S 119.806 1.50 -N48 C8 C3 S 119.806 1.50 -N48 C7 C8 C3 119.448 1.50 -N48 C7 C8 H14 120.326 1.50 -N48 C3 C8 H14 120.231 1.50 -N48 C6 C7 C8 120.332 1.50 -N48 C6 C7 H15 120.238 1.50 -N48 C8 C7 H15 119.430 1.50 -N48 C9 C6 C5 119.980 1.50 -N48 C9 C6 C7 119.981 1.50 -N48 C5 C6 C7 120.041 1.50 -N48 N1 C9 C6 177.968 1.50 -N48 C6 C5 C4 120.332 1.50 -N48 C6 C5 H16 120.238 1.50 -N48 C4 C5 H16 119.430 1.50 -N48 C5 C4 C3 119.448 1.50 -N48 C5 C4 H17 120.326 1.50 -N48 C3 C4 H17 120.231 1.50 +N48 O3 C14 C13 121.921 1.50 +N48 O3 C14 N2 120.549 2.18 +N48 C13 C14 N2 117.530 1.50 +N48 C14 C13 C12 122.559 1.50 +N48 C14 C13 H1 118.359 1.75 +N48 C12 C13 H1 119.082 3.00 +N48 C13 C12 C18 120.328 2.11 +N48 C13 C12 C11 118.605 1.50 +N48 C18 C12 C11 121.066 1.50 +N48 C12 C18 H2 109.753 1.50 +N48 C12 C18 H3 109.753 1.50 +N48 C12 C18 H4 109.753 1.50 +N48 H2 C18 H3 109.207 2.17 +N48 H2 C18 H4 109.207 2.17 +N48 H3 C18 H4 109.207 2.17 +N48 C14 N2 C15 117.763 1.50 +N48 C14 N2 C16 122.125 1.50 +N48 C15 N2 C16 120.112 1.50 +N48 N2 C15 H5 109.365 1.50 +N48 N2 C15 H6 109.365 1.50 +N48 N2 C15 H7 109.365 1.50 +N48 H5 C15 H6 109.451 3.00 +N48 H5 C15 H7 109.451 3.00 +N48 H6 C15 H7 109.451 3.00 +N48 N2 C16 C11 119.774 1.50 +N48 N2 C16 C17 120.027 1.50 +N48 C11 C16 C17 120.199 1.50 +N48 C16 C17 C1 119.620 1.50 +N48 C16 C17 H8 120.142 1.50 +N48 C1 C17 H8 120.238 1.50 +N48 C17 C1 C2 119.966 1.50 +N48 C17 C1 O 124.006 3.00 +N48 C2 C1 O 116.028 3.00 +N48 C1 O C 117.249 1.81 +N48 O C H9 109.437 1.50 +N48 O C H10 109.437 1.50 +N48 O C H11 109.437 1.50 +N48 H9 C H10 109.501 1.55 +N48 H9 C H11 109.501 1.55 +N48 H10 C H11 109.501 1.55 +N48 C12 C11 C16 119.407 1.50 +N48 C12 C11 C10 121.408 1.71 +N48 C16 C11 C10 119.185 1.50 +N48 C11 C10 C2 120.360 1.50 +N48 C11 C10 H12 119.595 1.50 +N48 C2 C10 H12 120.045 1.50 +N48 C10 C2 C1 120.670 1.50 +N48 C10 C2 N 121.093 3.00 +N48 C1 C2 N 118.236 3.00 +N48 C2 N S 125.592 3.00 +N48 C2 N H13 118.270 3.00 +N48 S N H13 116.139 3.00 +N48 C3 S O1 108.386 1.50 +N48 C3 S N 106.770 1.50 +N48 C3 S O2 108.386 1.50 +N48 O1 S N 106.816 3.00 +N48 O1 S O2 119.362 1.50 +N48 N S O2 106.816 3.00 +N48 C4 C3 C8 120.637 1.50 +N48 C4 C3 S 119.681 1.50 +N48 C8 C3 S 119.681 1.50 +N48 C7 C8 C3 119.559 1.50 +N48 C7 C8 H14 120.279 1.50 +N48 C3 C8 H14 120.162 1.50 +N48 C6 C7 C8 120.021 1.50 +N48 C6 C7 H15 120.377 1.50 +N48 C8 C7 H15 119.602 1.50 +N48 C9 C6 C5 119.899 1.50 +N48 C9 C6 C7 119.899 1.50 +N48 C5 C6 C7 120.203 1.50 +N48 N1 C9 C6 180.000 3.00 +N48 C6 C5 C4 120.021 1.50 +N48 C6 C5 H16 120.377 1.50 +N48 C4 C5 H16 119.602 1.50 +N48 C5 C4 C3 119.559 1.50 +N48 C5 C4 H17 120.279 1.50 +N48 C3 C4 H17 120.162 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -215,31 +266,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -N48 sp3_sp3_2 H9 C O C1 -60.000 10.0 3 -N48 const_sp2_sp2_6 C2 C10 C11 C12 180.000 5.0 2 -N48 const_10 C11 C10 C2 N 180.000 10.0 2 -N48 sp2_sp2_3 C10 C2 N S 180.000 5.0 2 -N48 sp2_sp3_20 C2 N S O1 120.000 10.0 6 -N48 sp2_sp3_13 C4 C3 S O1 150.000 10.0 6 -N48 const_67 S C3 C8 C7 180.000 10.0 2 -N48 const_39 S C3 C4 C5 180.000 10.0 2 -N48 const_22 C12 C13 C14 O3 180.000 10.0 2 -N48 const_60 O3 C14 N2 C15 0.000 10.0 2 -N48 const_53 C6 C7 C8 C3 0.000 10.0 2 -N48 const_51 C9 C6 C7 C8 180.000 10.0 2 -N48 other_tor_1 N1 C9 C6 C5 90.000 10.0 1 -N48 const_46 C4 C5 C6 C9 180.000 10.0 2 -N48 const_41 C3 C4 C5 C6 0.000 10.0 2 -N48 const_27 C18 C12 C13 C14 180.000 10.0 2 -N48 const_30 C16 C11 C12 C18 180.000 10.0 2 -N48 sp2_sp3_7 C13 C12 C18 H2 150.000 10.0 6 -N48 sp2_sp3_1 C14 N2 C15 H5 150.000 10.0 6 -N48 const_34 C11 C16 N2 C15 180.000 10.0 2 -N48 const_sp2_sp2_1 C12 C11 C16 N2 0.000 5.0 2 -N48 const_63 N2 C16 C17 C1 180.000 10.0 2 -N48 const_19 O C1 C17 C16 180.000 10.0 2 -N48 sp2_sp2_1 C17 C1 O C 180.000 5.0 2 -N48 const_16 O C1 C2 N 0.000 10.0 2 +N48 sp2_sp3_1 H9 C O C1 -60.000 20.0 3 +N48 const_0 C2 C10 C11 C12 180.000 0.0 1 +N48 const_1 C11 C10 C2 N 180.000 0.0 1 +N48 sp2_sp2_1 C10 C2 N S 180.000 5.0 2 +N48 sp2_sp3_2 C2 N S O1 120.000 20.0 6 +N48 sp2_sp3_3 C4 C3 S O1 150.000 20.0 6 +N48 const_2 S C3 C8 C7 180.000 0.0 1 +N48 const_3 S C3 C4 C5 180.000 0.0 1 +N48 const_4 C12 C13 C14 O3 180.000 0.0 1 +N48 const_5 O3 C14 N2 C15 0.000 0.0 1 +N48 const_6 C6 C7 C8 C3 0.000 0.0 1 +N48 const_7 C9 C6 C7 C8 180.000 0.0 1 +N48 const_8 C4 C5 C6 C9 180.000 0.0 1 +N48 const_9 C3 C4 C5 C6 0.000 0.0 1 +N48 const_10 C18 C12 C13 C14 180.000 0.0 1 +N48 const_11 C16 C11 C12 C18 180.000 0.0 1 +N48 sp2_sp3_4 C13 C12 C18 H2 150.000 20.0 6 +N48 sp2_sp3_5 C14 N2 C15 H5 150.000 20.0 6 +N48 const_12 C11 C16 N2 C15 180.000 0.0 1 +N48 const_13 C12 C11 C16 N2 0.000 0.0 1 +N48 const_14 N2 C16 C17 C1 180.000 0.0 1 +N48 const_15 O C1 C17 C16 180.000 0.0 1 +N48 sp2_sp2_2 C17 C1 O C 180.000 5.0 2 +N48 const_16 O C1 C2 N 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -248,65 +299,98 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -N48 chir_1 S O1 O2 N both +N48 chir_1 S O1 O2 N both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -N48 plan-1 C1 0.020 -N48 plan-1 C10 0.020 -N48 plan-1 C11 0.020 -N48 plan-1 C12 0.020 -N48 plan-1 C13 0.020 -N48 plan-1 C14 0.020 -N48 plan-1 C15 0.020 -N48 plan-1 C16 0.020 -N48 plan-1 C17 0.020 -N48 plan-1 C18 0.020 -N48 plan-1 C2 0.020 -N48 plan-1 H1 0.020 -N48 plan-1 H12 0.020 -N48 plan-1 H8 0.020 -N48 plan-1 N 0.020 -N48 plan-1 N2 0.020 -N48 plan-1 O 0.020 -N48 plan-1 O3 0.020 -N48 plan-2 C3 0.020 -N48 plan-2 C4 0.020 -N48 plan-2 C5 0.020 -N48 plan-2 C6 0.020 -N48 plan-2 C7 0.020 -N48 plan-2 C8 0.020 -N48 plan-2 C9 0.020 -N48 plan-2 H14 0.020 -N48 plan-2 H15 0.020 -N48 plan-2 H16 0.020 -N48 plan-2 H17 0.020 -N48 plan-2 S 0.020 -N48 plan-3 C2 0.020 -N48 plan-3 H13 0.020 -N48 plan-3 N 0.020 -N48 plan-3 S 0.020 +N48 plan-1 C1 0.020 +N48 plan-1 C10 0.020 +N48 plan-1 C11 0.020 +N48 plan-1 C12 0.020 +N48 plan-1 C16 0.020 +N48 plan-1 C17 0.020 +N48 plan-1 C2 0.020 +N48 plan-1 H12 0.020 +N48 plan-1 H8 0.020 +N48 plan-1 N 0.020 +N48 plan-1 N2 0.020 +N48 plan-1 O 0.020 +N48 plan-2 C10 0.020 +N48 plan-2 C11 0.020 +N48 plan-2 C12 0.020 +N48 plan-2 C13 0.020 +N48 plan-2 C14 0.020 +N48 plan-2 C15 0.020 +N48 plan-2 C16 0.020 +N48 plan-2 C17 0.020 +N48 plan-2 C18 0.020 +N48 plan-2 H1 0.020 +N48 plan-2 N2 0.020 +N48 plan-2 O3 0.020 +N48 plan-3 C3 0.020 +N48 plan-3 C4 0.020 +N48 plan-3 C5 0.020 +N48 plan-3 C6 0.020 +N48 plan-3 C7 0.020 +N48 plan-3 C8 0.020 +N48 plan-3 C9 0.020 +N48 plan-3 H14 0.020 +N48 plan-3 H15 0.020 +N48 plan-3 H16 0.020 +N48 plan-3 H17 0.020 +N48 plan-3 S 0.020 +N48 plan-4 C2 0.020 +N48 plan-4 H13 0.020 +N48 plan-4 N 0.020 +N48 plan-4 S 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +N48 ring-1 C16 YES +N48 ring-1 C17 YES +N48 ring-1 C1 YES +N48 ring-1 C11 YES +N48 ring-1 C10 YES +N48 ring-1 C2 YES +N48 ring-2 C14 YES +N48 ring-2 C13 YES +N48 ring-2 C12 YES +N48 ring-2 N2 YES +N48 ring-2 C16 YES +N48 ring-2 C11 YES +N48 ring-3 C3 YES +N48 ring-3 C8 YES +N48 ring-3 C7 YES +N48 ring-3 C6 YES +N48 ring-3 C5 YES +N48 ring-3 C4 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -N48 SMILES ACDLabs 12.01 O=C1C=C(C)c2c(N1C)cc(c(c2)NS(=O)(=O)c3ccc(cc3)C#N)OC -N48 InChI InChI 1.03 InChI=1S/C19H17N3O4S/c1-12-8-19(23)22(2)17-10-18(26-3)16(9-15(12)17)21-27(24,25)14-6-4-13(11-20)5-7-14/h4-10,21H,1-3H3 -N48 InChIKey InChI 1.03 OHKRNOLZIOHQBM-UHFFFAOYSA-N -N48 SMILES_CANONICAL CACTVS 3.385 COc1cc2N(C)C(=O)C=C(C)c2cc1N[S](=O)(=O)c3ccc(cc3)C#N -N48 SMILES CACTVS 3.385 COc1cc2N(C)C(=O)C=C(C)c2cc1N[S](=O)(=O)c3ccc(cc3)C#N -N48 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 CC1=CC(=O)N(c2c1cc(c(c2)OC)NS(=O)(=O)c3ccc(cc3)C#N)C -N48 SMILES "OpenEye OEToolkits" 2.0.5 CC1=CC(=O)N(c2c1cc(c(c2)OC)NS(=O)(=O)c3ccc(cc3)C#N)C +N48 SMILES ACDLabs 12.01 "O=C1C=C(C)c2c(N1C)cc(c(c2)NS(=O)(=O)c3ccc(cc3)C#N)OC" +N48 InChI InChI 1.03 "InChI=1S/C19H17N3O4S/c1-12-8-19(23)22(2)17-10-18(26-3)16(9-15(12)17)21-27(24,25)14-6-4-13(11-20)5-7-14/h4-10,21H,1-3H3" +N48 InChIKey InChI 1.03 OHKRNOLZIOHQBM-UHFFFAOYSA-N +N48 SMILES_CANONICAL CACTVS 3.385 "COc1cc2N(C)C(=O)C=C(C)c2cc1N[S](=O)(=O)c3ccc(cc3)C#N" +N48 SMILES CACTVS 3.385 "COc1cc2N(C)C(=O)C=C(C)c2cc1N[S](=O)(=O)c3ccc(cc3)C#N" +N48 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC1=CC(=O)N(c2c1cc(c(c2)OC)NS(=O)(=O)c3ccc(cc3)C#N)C" +N48 SMILES "OpenEye OEToolkits" 2.0.5 "CC1=CC(=O)N(c2c1cc(c(c2)OC)NS(=O)(=O)c3ccc(cc3)C#N)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -N48 acedrg 243 "dictionary generator" -N48 acedrg_database 11 "data source" -N48 rdkit 2017.03.2 "Chemoinformatics tool" -N48 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +N48 acedrg 326 "dictionary generator" +N48 acedrg_database 12 "data source" +N48 rdkit 2023.03.3 "Chemoinformatics tool" +N48 servalcat 0.4.120 'optimization tool' diff --git a/n/N75.cif b/n/N75.cif index caadc86c1..5458a7f61 100644 --- a/n/N75.cif +++ b/n/N75.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,143 +7,205 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -N75 N75 "3-[(3-chlorophenyl)ethynyl]-2-{4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl}-6-hydroxy-1-benzofuran-5-carboxylic acid" NON-POLYMER 55 36 . -# +N75 N75 "3-[(3-chlorophenyl)ethynyl]-2-{4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl}-6-hydroxy-1-benzofuran-5-carboxylic acid" NON-POLYMER 55 36 . + data_comp_N75 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -N75 C1 C CR16 0 30.791 -6.516 36.600 -N75 C2 C CR6 0 30.416 -5.328 37.256 -N75 C3 C CR6 0 31.324 -4.619 38.073 -N75 C4 C CR16 0 32.626 -5.104 38.238 -N75 C5 C CR56 0 33.009 -6.280 37.593 -N75 C6 C CR56 0 32.090 -6.959 36.792 -N75 C7 C CR5 0 34.220 -7.041 37.537 -N75 C8 C CR5 0 33.977 -8.132 36.714 -N75 O1 O O2 0 32.670 -8.087 36.255 -N75 C9 C CR6 0 34.776 -9.272 36.250 -N75 C10 C CR16 0 35.667 -9.918 37.110 -N75 C11 C CR16 0 36.430 -10.991 36.680 -N75 C12 C CR6 0 36.322 -11.448 35.370 -N75 C13 C CR16 0 35.439 -10.811 34.496 -N75 C14 C CR16 0 34.681 -9.738 34.935 -N75 O2 O O2 0 37.142 -12.517 35.091 -N75 C15 C CH2 0 37.093 -13.196 33.836 -N75 C16 C C 0 35.868 -14.076 33.745 -N75 N1 N NH1 0 35.678 -14.949 34.746 -N75 O3 O O 0 35.109 -13.971 32.785 -N75 C17 C CH1 0 34.552 -15.856 34.792 -N75 C18 C CH2 0 34.573 -17.043 33.893 -N75 C19 C CH2 0 34.774 -17.216 35.357 -N75 C20 C CSP 0 35.441 -6.741 38.198 -N75 C21 C CSP 0 36.480 -6.540 38.749 -N75 C22 C CR6 0 37.766 -6.280 39.343 -N75 C23 C CR16 0 38.775 -7.245 39.295 -N75 C24 C CR16 0 40.009 -6.986 39.869 -N75 C25 C CR16 0 40.263 -5.779 40.495 -N75 C26 C CR6 0 39.264 -4.827 40.542 -N75 CL CL CL 0 39.573 -3.305 41.327 -N75 C27 C CR16 0 38.022 -5.062 39.975 -N75 C28 C C 0 30.912 -3.353 38.768 -N75 O4 O O 0 31.617 -2.342 38.598 -N75 O5 O OC -1 29.889 -3.386 39.474 -N75 O6 O OH1 0 29.131 -4.871 37.080 -N75 H1 H H 0 30.184 -6.982 36.060 -N75 H2 H H 0 33.239 -4.638 38.781 -N75 H3 H H 0 35.751 -9.621 38.000 -N75 H4 H H 0 37.022 -11.414 37.277 -N75 H5 H H 0 35.353 -11.105 33.608 -N75 H6 H H 0 34.089 -9.318 34.335 -N75 H7 H H 0 37.892 -13.749 33.740 -N75 H8 H H 0 37.090 -12.548 33.105 -N75 H9 H H 0 36.260 -14.968 35.397 -N75 H10 H H 0 33.672 -15.444 34.962 -N75 H11 H H 0 33.723 -17.338 33.513 -N75 H12 H H 0 35.349 -17.157 33.311 -N75 H13 H H 0 34.047 -17.616 35.872 -N75 H14 H H 0 35.673 -17.435 35.670 -N75 H15 H H 0 38.617 -8.071 38.872 -N75 H16 H H 0 40.688 -7.642 39.833 -N75 H17 H H 0 41.103 -5.609 40.883 -N75 H18 H H 0 37.355 -4.404 40.016 -N75 H20 H H 0 28.991 -4.128 36.668 +N75 C1 C1 C CR16 0 -1.233 1.408 -4.597 +N75 C2 C2 C CR6 0 -2.404 1.478 -5.321 +N75 C3 C3 C CR6 0 -3.641 1.095 -4.750 +N75 C4 C4 C CR16 0 -3.677 0.641 -3.430 +N75 C5 C5 C CR56 0 -2.500 0.567 -2.691 +N75 C6 C6 C CR56 0 -1.321 0.952 -3.299 +N75 C7 C7 C CR5 0 -2.136 0.166 -1.361 +N75 C8 C8 C CR5 0 -0.754 0.315 -1.244 +N75 O1 O1 O O 0 -0.263 0.820 -2.429 +N75 C9 C9 C CR6 0 0.227 0.122 -0.177 +N75 C10 C10 C CR16 0 -0.013 -0.770 0.868 +N75 C11 C11 C CR16 0 0.914 -0.976 1.870 +N75 C12 C12 C CR6 0 2.132 -0.317 1.846 +N75 C13 C13 C CR16 0 2.397 0.570 0.804 +N75 C14 C14 C CR16 0 1.470 0.759 -0.202 +N75 O2 O2 O O 0 2.907 -0.655 2.934 +N75 C15 C15 C CH2 0 4.154 -0.032 3.248 +N75 C16 C16 C C 0 5.259 -0.517 2.336 +N75 N1 N1 N NH1 0 5.939 0.370 1.598 +N75 O3 O3 O O 0 5.477 -1.730 2.320 +N75 C17 C17 C CH1 0 7.015 0.068 0.682 +N75 C18 C18 C CH2 0 8.335 -0.164 1.257 +N75 C19 C19 C CH2 0 8.088 1.021 0.408 +N75 C20 C20 C CSP 0 -3.055 -0.299 -0.378 +N75 C21 C21 C CSP 0 -3.773 -0.666 0.495 +N75 C22 C22 C CR6 0 -4.596 -1.086 1.593 +N75 C23 C23 C CR16 0 -4.015 -1.599 2.750 +N75 C24 C24 C CR16 0 -4.812 -1.998 3.806 +N75 C25 C25 C CR16 0 -6.184 -1.896 3.736 +N75 C26 C26 C CR6 0 -6.757 -1.386 2.592 +N75 CL CL CL CL 0 -8.486 -1.254 2.497 +N75 C27 C27 C CR16 0 -5.986 -0.979 1.522 +N75 C28 C28 C C 0 -4.939 1.168 -5.542 +N75 O4 O4 O O 0 -6.026 0.821 -5.009 +N75 O5 O5 O OC -1 -4.887 1.581 -6.728 +N75 O6 O6 O OH1 0 -2.267 1.935 -6.599 +N75 H1 H1 H H 0 -0.403 1.666 -4.979 +N75 H2 H2 H H 0 -4.490 0.381 -3.035 +N75 H3 H3 H H 0 -0.831 -1.232 0.906 +N75 H4 H4 H H 0 0.719 -1.572 2.572 +N75 H5 H5 H H 0 3.218 1.027 0.767 +N75 H6 H6 H H 0 1.669 1.368 -0.892 +N75 H7 H7 H H 0 4.389 -0.239 4.174 +N75 H8 H8 H H 0 4.061 0.938 3.174 +N75 H9 H9 H H 0 5.728 1.218 1.647 +N75 H10 H10 H H 0 6.775 -0.523 -0.074 +N75 H11 H11 H H 0 8.874 -0.890 0.883 +N75 H12 H12 H H 0 8.445 -0.022 2.219 +N75 H13 H13 H H 0 8.490 1.020 -0.484 +N75 H14 H14 H H 0 8.046 1.896 0.843 +N75 H15 H15 H H 0 -3.077 -1.675 2.812 +N75 H16 H16 H H 0 -4.411 -2.347 4.588 +N75 H17 H17 H H 0 -6.721 -2.169 4.458 +N75 H18 H18 H H 0 -6.400 -0.634 0.751 +N75 H20 H20 H H 0 -2.996 1.977 -7.043 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +N75 C1 C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]O)(H){4|C<3>} +N75 C2 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(OH){1|C<3>,1|H<1>,1|O<2>} +N75 C3 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(COO){1|H<1>,2|C<3>} +N75 C4 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(H){1|C<2>,2|C<3>,2|O<2>} +N75 C5 C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|H<1>,3|C<3>} +N75 C6 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<2>,1|H<1>,1|O<2>,2|C<3>} +N75 C7 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(CC){1|H<1>,4|C<3>} +N75 C8 C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>} +N75 O1 O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<2>,1|H<1>,4|C<3>} +N75 C9 C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a]H)2{1|C<2>,2|H<1>,3|C<3>} +N75 C10 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|O<2>} +N75 C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +N75 C12 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +N75 C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +N75 C14 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|O<2>} +N75 O2 O(C[6a]C[6a]2)(CCHH) +N75 C15 C(OC[6a])(CNO)(H)2 +N75 C16 C(NC[3]H)(CHHO)(O) +N75 N1 N(C[3]C[3]2H)(CCO)(H) +N75 O3 O(CCN) +N75 C17 C[3](C[3]C[3]HH)2(NCH)(H) +N75 C18 C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2 +N75 C19 C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2 +N75 C20 C(C[5a]C[5a,6a]C[5a])(CC[6a]) +N75 C21 C(C[6a]C[6a]2)(CC[5a]) +N75 C22 C[6a](C[6a]C[6a]H)2(CC){1|Cl<1>,1|C<3>,1|H<1>} +N75 C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +N75 C24 C[6a](C[6a]C[6a]H)2(H){1|Cl<1>,1|C<2>,1|C<3>} +N75 C25 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +N75 C26 C[6a](C[6a]C[6a]H)2(Cl){1|C<2>,1|C<3>,1|H<1>} +N75 CL Cl(C[6a]C[6a]2) +N75 C27 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,2|H<1>} +N75 C28 C(C[6a]C[6a]2)(O)2 +N75 O4 O(CC[6a]O) +N75 O5 O(CC[6a]O) +N75 O6 O(C[6a]C[6a]2)(H) +N75 H1 H(C[6a]C[5a,6a]C[6a]) +N75 H2 H(C[6a]C[5a,6a]C[6a]) +N75 H3 H(C[6a]C[6a]2) +N75 H4 H(C[6a]C[6a]2) +N75 H5 H(C[6a]C[6a]2) +N75 H6 H(C[6a]C[6a]2) +N75 H7 H(CCHO) +N75 H8 H(CCHO) +N75 H9 H(NC[3]C) +N75 H10 H(C[3]C[3]2N) +N75 H11 H(C[3]C[3]2H) +N75 H12 H(C[3]C[3]2H) +N75 H13 H(C[3]C[3]2H) +N75 H14 H(C[3]C[3]2H) +N75 H15 H(C[6a]C[6a]2) +N75 H16 H(C[6a]C[6a]2) +N75 H17 H(C[6a]C[6a]2) +N75 H18 H(C[6a]C[6a]2) +N75 H20 H(OC[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -N75 C13 C14 DOUBLE y 1.382 0.0100 1.382 0.0100 -N75 C12 C13 SINGLE y 1.386 0.0109 1.386 0.0109 -N75 C9 C14 SINGLE y 1.395 0.0100 1.395 0.0100 -N75 O2 C15 SINGLE n 1.424 0.0100 1.424 0.0100 -N75 C15 C16 SINGLE n 1.510 0.0100 1.510 0.0100 -N75 C2 O6 SINGLE n 1.374 0.0155 1.374 0.0155 -N75 C1 C2 DOUBLE y 1.392 0.0200 1.392 0.0200 -N75 C1 C6 SINGLE y 1.383 0.0100 1.383 0.0100 -N75 C6 O1 SINGLE y 1.376 0.0100 1.376 0.0100 -N75 C8 O1 SINGLE y 1.384 0.0100 1.384 0.0100 -N75 C2 C3 SINGLE y 1.405 0.0115 1.405 0.0115 -N75 C5 C6 DOUBLE y 1.393 0.0133 1.393 0.0133 -N75 C12 O2 SINGLE n 1.369 0.0100 1.369 0.0100 -N75 C11 C12 DOUBLE y 1.386 0.0109 1.386 0.0109 -N75 C16 O3 DOUBLE n 1.227 0.0100 1.227 0.0100 -N75 C16 N1 SINGLE n 1.339 0.0100 1.339 0.0100 -N75 C8 C9 SINGLE n 1.466 0.0100 1.466 0.0100 -N75 C9 C10 DOUBLE y 1.395 0.0100 1.395 0.0100 -N75 C7 C8 DOUBLE y 1.385 0.0200 1.385 0.0200 -N75 N1 C17 SINGLE n 1.443 0.0200 1.443 0.0200 -N75 C3 C28 SINGLE n 1.498 0.0200 1.498 0.0200 -N75 C3 C4 DOUBLE y 1.393 0.0117 1.393 0.0117 -N75 C5 C7 SINGLE y 1.433 0.0100 1.433 0.0100 -N75 C4 C5 SINGLE y 1.392 0.0100 1.392 0.0100 -N75 C28 O4 DOUBLE n 1.244 0.0200 1.244 0.0200 -N75 C7 C20 SINGLE n 1.421 0.0102 1.421 0.0102 -N75 C10 C11 SINGLE y 1.382 0.0100 1.382 0.0100 -N75 C28 O5 SINGLE n 1.244 0.0200 1.244 0.0200 -N75 C17 C18 SINGLE n 1.490 0.0100 1.490 0.0100 -N75 C18 C19 SINGLE n 1.486 0.0159 1.486 0.0159 -N75 C17 C19 SINGLE n 1.490 0.0100 1.490 0.0100 -N75 C20 C21 TRIPLE n 1.193 0.0123 1.193 0.0123 -N75 C23 C24 DOUBLE y 1.382 0.0100 1.382 0.0100 -N75 C22 C23 SINGLE y 1.394 0.0102 1.394 0.0102 -N75 C21 C22 SINGLE n 1.440 0.0103 1.440 0.0103 -N75 C24 C25 SINGLE y 1.376 0.0127 1.376 0.0127 -N75 C22 C27 DOUBLE y 1.394 0.0100 1.394 0.0100 -N75 C25 C26 DOUBLE y 1.376 0.0106 1.376 0.0106 -N75 C26 C27 SINGLE y 1.380 0.0117 1.380 0.0117 -N75 C26 CL SINGLE n 1.741 0.0100 1.741 0.0100 -N75 C1 H1 SINGLE n 1.082 0.0130 0.937 0.0165 -N75 C4 H2 SINGLE n 1.082 0.0130 0.943 0.0101 -N75 C10 H3 SINGLE n 1.082 0.0130 0.942 0.0166 -N75 C11 H4 SINGLE n 1.082 0.0130 0.941 0.0179 -N75 C13 H5 SINGLE n 1.082 0.0130 0.941 0.0179 -N75 C14 H6 SINGLE n 1.082 0.0130 0.942 0.0166 -N75 C15 H7 SINGLE n 1.089 0.0100 0.977 0.0137 -N75 C15 H8 SINGLE n 1.089 0.0100 0.977 0.0137 -N75 N1 H9 SINGLE n 1.016 0.0100 0.872 0.0200 -N75 C17 H10 SINGLE n 1.089 0.0100 0.987 0.0159 -N75 C18 H11 SINGLE n 1.089 0.0100 0.977 0.0155 -N75 C18 H12 SINGLE n 1.089 0.0100 0.977 0.0155 -N75 C19 H13 SINGLE n 1.089 0.0100 0.977 0.0155 -N75 C19 H14 SINGLE n 1.089 0.0100 0.977 0.0155 -N75 C23 H15 SINGLE n 1.082 0.0130 0.941 0.0168 -N75 C24 H16 SINGLE n 1.082 0.0130 0.944 0.0165 -N75 C25 H17 SINGLE n 1.082 0.0130 0.941 0.0166 -N75 C27 H18 SINGLE n 1.082 0.0130 0.938 0.0130 -N75 O6 H20 SINGLE n 0.966 0.0059 0.861 0.0200 +N75 C13 C14 DOUBLE y 1.381 0.0100 1.381 0.0100 +N75 C12 C13 SINGLE y 1.385 0.0121 1.385 0.0121 +N75 C9 C14 SINGLE y 1.394 0.0100 1.394 0.0100 +N75 O2 C15 SINGLE n 1.424 0.0100 1.424 0.0100 +N75 C15 C16 SINGLE n 1.510 0.0100 1.510 0.0100 +N75 C2 O6 SINGLE n 1.360 0.0100 1.360 0.0100 +N75 C1 C2 DOUBLE y 1.377 0.0100 1.377 0.0100 +N75 C1 C6 SINGLE y 1.381 0.0100 1.381 0.0100 +N75 C6 O1 SINGLE y 1.375 0.0100 1.375 0.0100 +N75 C8 O1 SINGLE y 1.375 0.0100 1.375 0.0100 +N75 C2 C3 SINGLE y 1.406 0.0100 1.406 0.0100 +N75 C5 C6 DOUBLE y 1.386 0.0100 1.386 0.0100 +N75 C12 O2 SINGLE n 1.369 0.0100 1.369 0.0100 +N75 C11 C12 DOUBLE y 1.385 0.0121 1.385 0.0121 +N75 C16 O3 DOUBLE n 1.230 0.0100 1.230 0.0100 +N75 C16 N1 SINGLE n 1.331 0.0100 1.331 0.0100 +N75 C8 C9 SINGLE n 1.455 0.0100 1.455 0.0100 +N75 C9 C10 DOUBLE y 1.394 0.0100 1.394 0.0100 +N75 C7 C8 DOUBLE y 1.384 0.0171 1.384 0.0171 +N75 N1 C17 SINGLE n 1.441 0.0100 1.441 0.0100 +N75 C3 C28 SINGLE n 1.506 0.0144 1.506 0.0144 +N75 C3 C4 DOUBLE y 1.387 0.0135 1.387 0.0135 +N75 C5 C7 SINGLE y 1.437 0.0100 1.437 0.0100 +N75 C4 C5 SINGLE y 1.393 0.0100 1.393 0.0100 +N75 C28 O4 DOUBLE n 1.255 0.0175 1.255 0.0175 +N75 C7 C20 SINGLE n 1.423 0.0112 1.423 0.0112 +N75 C10 C11 SINGLE y 1.381 0.0100 1.381 0.0100 +N75 C28 O5 SINGLE n 1.255 0.0175 1.255 0.0175 +N75 C17 C18 SINGLE n 1.455 0.0200 1.455 0.0200 +N75 C18 C19 SINGLE n 1.484 0.0200 1.484 0.0200 +N75 C17 C19 SINGLE n 1.455 0.0200 1.455 0.0200 +N75 C20 C21 TRIPLE n 1.189 0.0170 1.189 0.0170 +N75 C23 C24 DOUBLE y 1.382 0.0121 1.382 0.0121 +N75 C22 C23 SINGLE y 1.393 0.0121 1.393 0.0121 +N75 C21 C22 SINGLE n 1.435 0.0100 1.435 0.0100 +N75 C24 C25 SINGLE y 1.376 0.0133 1.376 0.0133 +N75 C22 C27 DOUBLE y 1.397 0.0100 1.397 0.0100 +N75 C25 C26 DOUBLE y 1.376 0.0116 1.376 0.0116 +N75 C26 C27 SINGLE y 1.380 0.0100 1.380 0.0100 +N75 C26 CL SINGLE n 1.737 0.0100 1.737 0.0100 +N75 C1 H1 SINGLE n 1.085 0.0150 0.950 0.0100 +N75 C4 H2 SINGLE n 1.085 0.0150 0.941 0.0100 +N75 C10 H3 SINGLE n 1.085 0.0150 0.942 0.0148 +N75 C11 H4 SINGLE n 1.085 0.0150 0.941 0.0175 +N75 C13 H5 SINGLE n 1.085 0.0150 0.941 0.0175 +N75 C14 H6 SINGLE n 1.085 0.0150 0.942 0.0148 +N75 C15 H7 SINGLE n 1.092 0.0100 0.977 0.0126 +N75 C15 H8 SINGLE n 1.092 0.0100 0.977 0.0126 +N75 N1 H9 SINGLE n 1.013 0.0120 0.871 0.0200 +N75 C17 H10 SINGLE n 1.092 0.0100 0.990 0.0200 +N75 C18 H11 SINGLE n 1.092 0.0100 0.978 0.0132 +N75 C18 H12 SINGLE n 1.092 0.0100 0.978 0.0132 +N75 C19 H13 SINGLE n 1.092 0.0100 0.978 0.0132 +N75 C19 H14 SINGLE n 1.092 0.0100 0.978 0.0132 +N75 C23 H15 SINGLE n 1.085 0.0150 0.943 0.0163 +N75 C24 H16 SINGLE n 1.085 0.0150 0.945 0.0100 +N75 C25 H17 SINGLE n 1.085 0.0150 0.941 0.0164 +N75 C27 H18 SINGLE n 1.085 0.0150 0.940 0.0158 +N75 O6 H20 SINGLE n 0.966 0.0059 0.858 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -152,104 +213,105 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -N75 C2 C1 C6 117.040 1.50 -N75 C2 C1 H1 121.060 1.50 -N75 C6 C1 H1 121.900 1.50 -N75 O6 C2 C1 119.209 3.00 -N75 O6 C2 C3 119.209 3.00 -N75 C1 C2 C3 121.582 1.50 -N75 C2 C3 C28 120.646 1.50 -N75 C2 C3 C4 119.437 1.50 -N75 C28 C3 C4 119.917 1.55 -N75 C3 C4 C5 119.295 1.50 -N75 C3 C4 H2 120.259 1.50 -N75 C5 C4 H2 120.446 1.50 -N75 C6 C5 C7 106.630 1.50 -N75 C6 C5 C4 119.541 1.50 -N75 C7 C5 C4 133.829 1.50 -N75 C1 C6 O1 126.658 1.50 -N75 C1 C6 C5 123.105 1.50 -N75 O1 C6 C5 110.237 1.50 -N75 C8 C7 C5 107.397 1.50 -N75 C8 C7 C20 126.000 2.48 -N75 C5 C7 C20 126.603 3.00 -N75 O1 C8 C9 115.388 1.50 -N75 O1 C8 C7 109.244 1.50 -N75 C9 C8 C7 135.367 2.45 -N75 C6 O1 C8 106.491 1.50 -N75 C14 C9 C8 120.797 1.50 -N75 C14 C9 C10 118.406 1.50 -N75 C8 C9 C10 120.797 1.50 -N75 C9 C10 C11 121.209 1.50 -N75 C9 C10 H3 119.539 1.50 -N75 C11 C10 H3 119.252 1.50 -N75 C12 C11 C10 119.750 1.50 -N75 C12 C11 H4 120.143 1.50 -N75 C10 C11 H4 120.106 1.50 -N75 C13 C12 O2 120.163 3.00 -N75 C13 C12 C11 119.674 1.50 -N75 O2 C12 C11 120.154 3.00 -N75 C14 C13 C12 119.750 1.50 -N75 C14 C13 H5 120.106 1.50 -N75 C12 C13 H5 120.143 1.50 -N75 C13 C14 C9 121.209 1.50 -N75 C13 C14 H6 119.252 1.50 -N75 C9 C14 H6 119.539 1.50 -N75 C15 O2 C12 118.110 1.50 -N75 O2 C15 C16 110.296 2.00 -N75 O2 C15 H7 109.578 1.50 -N75 O2 C15 H8 109.578 1.50 -N75 C16 C15 H7 109.539 1.50 -N75 C16 C15 H8 109.539 1.50 -N75 H7 C15 H8 108.122 1.50 -N75 C15 C16 O3 120.342 1.95 -N75 C15 C16 N1 116.537 1.98 -N75 O3 C16 N1 123.121 1.50 -N75 C16 N1 C17 121.900 2.85 -N75 C16 N1 H9 118.788 1.89 -N75 C17 N1 H9 119.313 1.50 -N75 N1 C17 C18 118.171 2.10 -N75 N1 C17 C19 118.171 2.10 -N75 N1 C17 H10 116.114 1.50 -N75 C18 C17 C19 60.272 1.50 -N75 C18 C17 H10 116.756 1.50 -N75 C19 C17 H10 116.756 1.50 -N75 C17 C18 C19 60.005 1.50 -N75 C17 C18 H11 117.644 1.50 -N75 C17 C18 H12 117.644 1.50 -N75 C19 C18 H11 117.795 1.50 -N75 C19 C18 H12 117.795 1.50 -N75 H11 C18 H12 115.138 1.50 -N75 C18 C19 C17 60.005 1.50 -N75 C18 C19 H13 117.795 1.50 -N75 C18 C19 H14 117.795 1.50 -N75 C17 C19 H13 117.644 1.50 -N75 C17 C19 H14 117.644 1.50 -N75 H13 C19 H14 115.138 1.50 -N75 C7 C20 C21 177.524 1.50 -N75 C20 C21 C22 176.888 1.50 -N75 C23 C22 C21 120.236 1.50 -N75 C23 C22 C27 119.328 1.50 -N75 C21 C22 C27 120.436 1.50 -N75 C24 C23 C22 120.133 1.50 -N75 C24 C23 H15 119.905 1.50 -N75 C22 C23 H15 119.962 1.50 -N75 C23 C24 C25 120.639 1.50 -N75 C23 C24 H16 119.756 1.50 -N75 C25 C24 H16 119.605 1.50 -N75 C24 C25 C26 118.652 1.50 -N75 C24 C25 H17 120.684 1.50 -N75 C26 C25 H17 120.664 1.50 -N75 C25 C26 C27 121.188 1.50 -N75 C25 C26 CL 119.313 1.50 -N75 C27 C26 CL 119.499 1.50 -N75 C22 C27 C26 120.060 1.50 -N75 C22 C27 H18 119.944 1.50 -N75 C26 C27 H18 119.996 1.50 -N75 C3 C28 O4 117.793 1.50 -N75 C3 C28 O5 117.793 1.50 -N75 O4 C28 O5 124.413 1.50 -N75 C2 O6 H20 120.000 3.00 +N75 C2 C1 C6 116.871 1.50 +N75 C2 C1 H1 121.308 1.50 +N75 C6 C1 H1 121.821 1.50 +N75 O6 C2 C1 117.557 1.50 +N75 O6 C2 C3 121.334 2.39 +N75 C1 C2 C3 121.109 1.50 +N75 C2 C3 C28 120.706 1.50 +N75 C2 C3 C4 119.419 1.50 +N75 C28 C3 C4 119.874 3.00 +N75 C3 C4 C5 119.246 1.50 +N75 C3 C4 H2 120.604 1.50 +N75 C5 C4 H2 120.148 1.50 +N75 C6 C5 C7 105.922 1.50 +N75 C6 C5 C4 118.747 1.50 +N75 C7 C5 C4 135.331 3.00 +N75 C1 C6 O1 125.086 1.50 +N75 C1 C6 C5 124.610 1.50 +N75 O1 C6 C5 110.304 1.50 +N75 C8 C7 C5 107.662 1.50 +N75 C8 C7 C20 126.094 3.00 +N75 C5 C7 C20 126.245 3.00 +N75 O1 C8 C9 115.578 1.50 +N75 O1 C8 C7 109.349 1.50 +N75 C9 C8 C7 135.073 1.50 +N75 C6 O1 C8 106.763 1.50 +N75 C14 C9 C8 120.790 1.50 +N75 C14 C9 C10 118.421 1.50 +N75 C8 C9 C10 120.790 1.50 +N75 C9 C10 C11 121.118 1.50 +N75 C9 C10 H3 119.585 1.50 +N75 C11 C10 H3 119.297 1.50 +N75 C12 C11 C10 119.787 1.50 +N75 C12 C11 H4 120.112 1.50 +N75 C10 C11 H4 120.101 1.50 +N75 C13 C12 O2 120.116 3.00 +N75 C13 C12 C11 119.769 1.50 +N75 O2 C12 C11 120.116 3.00 +N75 C14 C13 C12 119.787 1.50 +N75 C14 C13 H5 120.101 1.50 +N75 C12 C13 H5 120.112 1.50 +N75 C13 C14 C9 121.118 1.50 +N75 C13 C14 H6 119.297 1.50 +N75 C9 C14 H6 119.585 1.50 +N75 C15 O2 C12 117.636 1.77 +N75 O2 C15 C16 110.169 3.00 +N75 O2 C15 H7 109.547 1.50 +N75 O2 C15 H8 109.547 1.50 +N75 C16 C15 H7 109.583 1.50 +N75 C16 C15 H8 109.583 1.50 +N75 H7 C15 H8 108.228 1.50 +N75 C15 C16 O3 120.560 3.00 +N75 C15 C16 N1 116.265 3.00 +N75 O3 C16 N1 123.175 1.50 +N75 C16 N1 C17 122.909 3.00 +N75 C16 N1 H9 119.265 1.50 +N75 C17 N1 H9 117.826 3.00 +N75 N1 C17 C18 119.498 3.00 +N75 N1 C17 C19 119.498 3.00 +N75 N1 C17 H10 115.481 1.50 +N75 C18 C17 C19 60.786 1.86 +N75 C18 C17 H10 115.302 2.37 +N75 C19 C17 H10 115.302 2.37 +N75 C17 C18 C19 59.607 1.50 +N75 C17 C18 H11 117.784 1.50 +N75 C17 C18 H12 117.784 1.50 +N75 C19 C18 H11 117.837 1.50 +N75 C19 C18 H12 117.837 1.50 +N75 H11 C18 H12 114.989 1.50 +N75 C18 C19 C17 59.607 1.50 +N75 C18 C19 H13 117.837 1.50 +N75 C18 C19 H14 117.837 1.50 +N75 C17 C19 H13 117.784 1.50 +N75 C17 C19 H14 117.784 1.50 +N75 H13 C19 H14 114.989 1.50 +N75 C7 C20 C21 180.000 3.00 +N75 C20 C21 C22 180.000 3.00 +N75 C23 C22 C21 120.304 1.50 +N75 C23 C22 C27 119.409 1.50 +N75 C21 C22 C27 120.287 1.67 +N75 C24 C23 C22 120.093 1.50 +N75 C24 C23 H15 119.933 1.50 +N75 C22 C23 H15 119.974 1.50 +N75 C23 C24 C25 120.691 1.50 +N75 C23 C24 H16 119.733 1.50 +N75 C25 C24 H16 119.577 1.50 +N75 C24 C25 C26 118.675 1.50 +N75 C24 C25 H17 120.693 1.50 +N75 C26 C25 H17 120.633 1.50 +N75 C25 C26 C27 121.303 1.50 +N75 C25 C26 CL 119.262 1.50 +N75 C27 C26 CL 119.435 1.50 +N75 C22 C27 C26 119.830 1.50 +N75 C22 C27 H18 120.398 1.50 +N75 C26 C27 H18 119.773 1.50 +N75 C3 C28 O4 117.823 2.34 +N75 C3 C28 O5 117.823 2.34 +N75 O4 C28 O5 124.354 2.43 +N75 C2 O6 H20 108.712 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -260,41 +322,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -N75 const_22 C6 C1 C2 O6 180.000 10.0 2 -N75 const_72 H1 C1 C6 O1 0.000 10.0 2 -N75 const_17 C9 C10 C11 C12 0.000 10.0 2 -N75 const_14 C10 C11 C12 O2 180.000 10.0 2 -N75 const_11 O2 C12 C13 C14 180.000 10.0 2 -N75 sp2_sp2_5 C15 C16 N1 C17 180.000 5.0 2 -N75 const_sp2_sp2_5 C12 C13 C14 C9 0.000 5.0 2 -N75 sp3_sp3_21 H8 C15 O2 C12 60.000 10.0 3 -N75 sp2_sp3_4 N1 C16 C15 H7 180.000 10.0 6 -N75 sp2_sp2_7 O3 C16 N1 C17 0.000 5.0 2 -N75 sp2_sp3_10 H9 N1 C17 C19 180.000 10.0 6 -N75 const_30 C2 C3 C4 H2 180.000 10.0 2 -N75 const_69 C2 C1 C6 C5 0.000 10.0 2 -N75 sp3_sp3_1 N1 C17 C18 C19 60.000 10.0 3 -N75 sp3_sp3_28 H10 C17 C19 C18 -60.000 10.0 3 -N75 const_81 C23 C22 C27 C26 0.000 10.0 2 -N75 const_82 C23 C22 C27 H18 180.000 10.0 2 -N75 const_45 C22 C23 C24 C25 0.000 10.0 2 -N75 const_83 C13 C14 C9 C8 180.000 10.0 2 -N75 const_47 H15 C23 C24 C25 180.000 10.0 2 -N75 const_51 H16 C24 C25 C26 180.000 10.0 2 -N75 const_56 H17 C25 C26 CL 0.000 10.0 2 -N75 const_61 C5 C6 O1 C8 0.000 10.0 2 -N75 const_33 C3 C4 C5 C6 0.000 10.0 2 -N75 sp2_sp2_15 O5 C28 C3 C2 0.000 5.0 2 -N75 const_35 H2 C4 C5 C6 180.000 10.0 2 -N75 const_40 C4 C5 C6 C1 0.000 10.0 2 -N75 const_80 C4 C5 C7 C20 0.000 10.0 2 -N75 const_64 C9 C8 O1 C6 180.000 10.0 2 -N75 sp3_sp3_23 C18 C17 C19 H13 -60.000 10.0 3 -N75 sp3_sp3_19 C16 C15 O2 C12 180.000 10.0 3 -N75 const_66 C5 C7 C8 C9 180.000 10.0 2 -N75 const_73 C11 C10 C9 C14 0.000 10.0 2 -N75 const_75 H3 C10 C9 C14 180.000 10.0 2 -N75 const_sp2_sp2_2 C13 C14 C9 C8 180.000 5.0 2 +N75 const_0 C6 C1 C2 O6 180.000 0.0 1 +N75 const_1 C2 C1 C6 O1 180.000 0.0 1 +N75 const_2 C9 C10 C11 C12 0.000 0.0 1 +N75 const_3 C10 C11 C12 O2 180.000 0.0 1 +N75 const_4 O2 C12 C13 C14 180.000 0.0 1 +N75 sp2_sp2_1 C13 C12 O2 C15 180.000 5.0 2 +N75 const_5 C12 C13 C14 C9 0.000 0.0 1 +N75 sp2_sp3_1 C16 C15 O2 C12 180.000 20.0 3 +N75 sp2_sp3_2 O3 C16 C15 O2 120.000 20.0 6 +N75 sp2_sp2_2 C15 C16 N1 C17 180.000 5.0 2 +N75 sp2_sp3_3 C16 N1 C17 C18 120.000 20.0 6 +N75 const_6 O6 C2 C3 C28 0.000 0.0 1 +N75 sp2_sp2_3 C1 C2 O6 H20 180.000 5.0 2 +N75 sp3_sp3_1 N1 C17 C18 C19 60.000 10.0 3 +N75 sp3_sp3_2 N1 C17 C19 H13 180.000 10.0 3 +N75 const_7 C21 C22 C23 C24 180.000 0.0 1 +N75 const_8 C21 C22 C27 H18 0.000 0.0 1 +N75 const_9 C22 C23 C24 C25 0.000 0.0 1 +N75 const_10 C23 C24 C25 C26 0.000 0.0 1 +N75 const_11 C24 C25 C26 CL 180.000 0.0 1 +N75 const_12 CL C26 C27 C22 180.000 0.0 1 +N75 const_13 C28 C3 C4 C5 180.000 0.0 1 +N75 sp2_sp2_4 O4 C28 C3 C2 180.000 5.0 2 +N75 const_14 C3 C4 C5 C6 0.000 0.0 1 +N75 const_15 C7 C5 C6 C1 180.000 0.0 1 +N75 const_16 C6 C5 C7 C20 180.000 0.0 1 +N75 const_17 C1 C6 O1 C8 180.000 0.0 1 +N75 const_18 C20 C7 C8 O1 180.000 0.0 1 +N75 const_19 C9 C8 O1 C6 180.000 0.0 1 +N75 sp2_sp2_5 O1 C8 C9 C14 0.000 5.0 2 +N75 const_20 C11 C10 C9 C14 0.000 0.0 1 +N75 const_21 C13 C14 C9 C8 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -303,82 +363,123 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -N75 chir_1 C17 N1 C18 C19 both +N75 chir_1 C17 N1 C18 C19 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -N75 plan-1 C1 0.020 -N75 plan-1 C2 0.020 -N75 plan-1 C20 0.020 -N75 plan-1 C28 0.020 -N75 plan-1 C3 0.020 -N75 plan-1 C4 0.020 -N75 plan-1 C5 0.020 -N75 plan-1 C6 0.020 -N75 plan-1 C7 0.020 -N75 plan-1 C8 0.020 -N75 plan-1 C9 0.020 -N75 plan-1 H1 0.020 -N75 plan-1 H2 0.020 -N75 plan-1 O1 0.020 -N75 plan-1 O6 0.020 -N75 plan-2 C10 0.020 -N75 plan-2 C11 0.020 -N75 plan-2 C12 0.020 -N75 plan-2 C13 0.020 -N75 plan-2 C14 0.020 -N75 plan-2 C8 0.020 -N75 plan-2 C9 0.020 -N75 plan-2 H3 0.020 -N75 plan-2 H4 0.020 -N75 plan-2 H5 0.020 -N75 plan-2 H6 0.020 -N75 plan-2 O2 0.020 -N75 plan-3 C21 0.020 -N75 plan-3 C22 0.020 -N75 plan-3 C23 0.020 -N75 plan-3 C24 0.020 -N75 plan-3 C25 0.020 -N75 plan-3 C26 0.020 -N75 plan-3 C27 0.020 -N75 plan-3 CL 0.020 -N75 plan-3 H15 0.020 -N75 plan-3 H16 0.020 -N75 plan-3 H17 0.020 -N75 plan-3 H18 0.020 -N75 plan-4 C15 0.020 -N75 plan-4 C16 0.020 -N75 plan-4 N1 0.020 -N75 plan-4 O3 0.020 -N75 plan-5 C16 0.020 -N75 plan-5 C17 0.020 -N75 plan-5 H9 0.020 -N75 plan-5 N1 0.020 -N75 plan-6 C28 0.020 -N75 plan-6 C3 0.020 -N75 plan-6 O4 0.020 -N75 plan-6 O5 0.020 +N75 plan-1 C1 0.020 +N75 plan-1 C2 0.020 +N75 plan-1 C28 0.020 +N75 plan-1 C3 0.020 +N75 plan-1 C4 0.020 +N75 plan-1 C5 0.020 +N75 plan-1 C6 0.020 +N75 plan-1 C7 0.020 +N75 plan-1 H1 0.020 +N75 plan-1 H2 0.020 +N75 plan-1 O1 0.020 +N75 plan-1 O6 0.020 +N75 plan-2 C10 0.020 +N75 plan-2 C11 0.020 +N75 plan-2 C12 0.020 +N75 plan-2 C13 0.020 +N75 plan-2 C14 0.020 +N75 plan-2 C8 0.020 +N75 plan-2 C9 0.020 +N75 plan-2 H3 0.020 +N75 plan-2 H4 0.020 +N75 plan-2 H5 0.020 +N75 plan-2 H6 0.020 +N75 plan-2 O2 0.020 +N75 plan-3 C21 0.020 +N75 plan-3 C22 0.020 +N75 plan-3 C23 0.020 +N75 plan-3 C24 0.020 +N75 plan-3 C25 0.020 +N75 plan-3 C26 0.020 +N75 plan-3 C27 0.020 +N75 plan-3 CL 0.020 +N75 plan-3 H15 0.020 +N75 plan-3 H16 0.020 +N75 plan-3 H17 0.020 +N75 plan-3 H18 0.020 +N75 plan-4 C1 0.020 +N75 plan-4 C20 0.020 +N75 plan-4 C4 0.020 +N75 plan-4 C5 0.020 +N75 plan-4 C6 0.020 +N75 plan-4 C7 0.020 +N75 plan-4 C8 0.020 +N75 plan-4 C9 0.020 +N75 plan-4 O1 0.020 +N75 plan-5 C15 0.020 +N75 plan-5 C16 0.020 +N75 plan-5 N1 0.020 +N75 plan-5 O3 0.020 +N75 plan-6 C16 0.020 +N75 plan-6 C17 0.020 +N75 plan-6 H9 0.020 +N75 plan-6 N1 0.020 +N75 plan-7 C28 0.020 +N75 plan-7 C3 0.020 +N75 plan-7 O4 0.020 +N75 plan-7 O5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +N75 ring-1 C1 YES +N75 ring-1 C2 YES +N75 ring-1 C3 YES +N75 ring-1 C4 YES +N75 ring-1 C5 YES +N75 ring-1 C6 YES +N75 ring-2 C9 YES +N75 ring-2 C10 YES +N75 ring-2 C11 YES +N75 ring-2 C12 YES +N75 ring-2 C13 YES +N75 ring-2 C14 YES +N75 ring-3 C17 NO +N75 ring-3 C18 NO +N75 ring-3 C19 NO +N75 ring-4 C22 YES +N75 ring-4 C23 YES +N75 ring-4 C24 YES +N75 ring-4 C25 YES +N75 ring-4 C26 YES +N75 ring-4 C27 YES +N75 ring-5 C5 YES +N75 ring-5 C6 YES +N75 ring-5 C7 YES +N75 ring-5 C8 YES +N75 ring-5 O1 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -N75 SMILES ACDLabs 12.01 O=C(O)c5cc2c(oc(c2C#Cc1cccc(Cl)c1)c4ccc(OCC(=O)NC3CC3)cc4)cc5O -N75 InChI InChI 1.03 InChI=1S/C28H20ClNO6/c29-18-3-1-2-16(12-18)4-11-21-22-13-23(28(33)34)24(31)14-25(22)36-27(21)17-5-9-20(10-6-17)35-15-26(32)30-19-7-8-19/h1-3,5-6,9-10,12-14,19,31H,7-8,15H2,(H,30,32)(H,33,34) -N75 InChIKey InChI 1.03 IIURSEJMCKFEQG-UHFFFAOYSA-N -N75 SMILES_CANONICAL CACTVS 3.370 OC(=O)c1cc2c(oc(c3ccc(OCC(=O)NC4CC4)cc3)c2C#Cc5cccc(Cl)c5)cc1O -N75 SMILES CACTVS 3.370 OC(=O)c1cc2c(oc(c3ccc(OCC(=O)NC4CC4)cc3)c2C#Cc5cccc(Cl)c5)cc1O -N75 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(cc(c1)Cl)C#Cc2c3cc(c(cc3oc2c4ccc(cc4)OCC(=O)NC5CC5)O)C(=O)O -N75 SMILES "OpenEye OEToolkits" 1.7.6 c1cc(cc(c1)Cl)C#Cc2c3cc(c(cc3oc2c4ccc(cc4)OCC(=O)NC5CC5)O)C(=O)O +N75 SMILES ACDLabs 12.01 "O=C(O)c5cc2c(oc(c2C#Cc1cccc(Cl)c1)c4ccc(OCC(=O)NC3CC3)cc4)cc5O" +N75 InChI InChI 1.03 "InChI=1S/C28H20ClNO6/c29-18-3-1-2-16(12-18)4-11-21-22-13-23(28(33)34)24(31)14-25(22)36-27(21)17-5-9-20(10-6-17)35-15-26(32)30-19-7-8-19/h1-3,5-6,9-10,12-14,19,31H,7-8,15H2,(H,30,32)(H,33,34)" +N75 InChIKey InChI 1.03 IIURSEJMCKFEQG-UHFFFAOYSA-N +N75 SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1cc2c(oc(c3ccc(OCC(=O)NC4CC4)cc3)c2C#Cc5cccc(Cl)c5)cc1O" +N75 SMILES CACTVS 3.370 "OC(=O)c1cc2c(oc(c3ccc(OCC(=O)NC4CC4)cc3)c2C#Cc5cccc(Cl)c5)cc1O" +N75 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)Cl)C#Cc2c3cc(c(cc3oc2c4ccc(cc4)OCC(=O)NC5CC5)O)C(=O)O" +N75 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)Cl)C#Cc2c3cc(c(cc3oc2c4ccc(cc4)OCC(=O)NC5CC5)O)C(=O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -N75 acedrg 243 "dictionary generator" -N75 acedrg_database 11 "data source" -N75 rdkit 2017.03.2 "Chemoinformatics tool" -N75 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +N75 acedrg 326 "dictionary generator" +N75 acedrg_database 12 "data source" +N75 rdkit 2023.03.3 "Chemoinformatics tool" +N75 servalcat 0.4.120 'optimization tool' diff --git a/n/N7F.cif b/n/N7F.cif index dff39bb17..b4b0b61a0 100644 --- a/n/N7F.cif +++ b/n/N7F.cif @@ -7,162 +7,232 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -N7F N7F 6-[(3S)-3-AMINOPIPERIDIN-1-YL]-5-BENZYL-4-OXO-3-(QUINOLIN-4-YLMETHYL)-4,5-DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDINE-7-CARBONITRILE NON-POLYMER 64 37 . +N7F N7F "6-[(3S)-3-AMINOPIPERIDIN-1-YL]-5-BENZYL-4-OXO-3-(QUINOLIN-4-YLMETHYL)-4,5-DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDINE-7-CARBONITRILE" NON-POLYMER 64 37 . data_comp_N7F loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -N7F N1 N NR6 0 24.968 69.160 82.503 -N7F C2 C CR16 0 26.057 69.927 82.172 -N7F N3 N NRD6 0 27.277 69.686 82.574 -N7F C4 C CR6 0 25.089 68.019 83.335 -N7F C5 C CR56 0 26.430 67.745 83.765 -N7F C6 C CR56 0 27.477 68.591 83.375 -N7F C7 C CR5 0 28.657 68.101 83.944 -N7F C8 C CR5 0 28.328 66.953 84.685 -N7F N9 N NT 0 26.958 66.752 84.578 -N7F C10 C CSP 0 29.955 68.668 83.799 -N7F N11 N NSP 0 31.017 69.090 83.684 -N7F N12 N NT 0 29.132 66.098 85.419 -N7F C13 C CH2 0 30.292 65.469 84.770 -N7F C14 C CH1 0 30.597 64.096 85.403 -N7F C15 C CH2 0 30.742 64.211 86.920 -N7F C16 C CH2 0 29.537 64.926 87.526 -N7F C17 C CH2 0 29.301 66.271 86.862 -N7F N18 N NT2 0 31.796 63.483 84.813 -N7F C19 C CH2 0 26.220 65.637 85.172 -N7F C20 C CR6 0 26.241 64.429 84.264 -N7F C21 C CR16 0 25.606 64.463 83.031 -N7F C22 C CR16 0 25.636 63.364 82.183 -N7F C23 C CR16 0 26.313 62.222 82.557 -N7F C24 C CR16 0 26.959 62.179 83.774 -N7F C25 C CR16 0 26.929 63.280 84.622 -N7F O26 O O 0 24.096 67.346 83.604 -N7F C27 C CH2 0 23.634 69.518 81.967 -N7F C28 C CR16 0 20.801 69.654 80.902 -N7F C29 C CR16 0 19.527 69.693 80.409 -N7F C30 C CR16 0 19.107 68.759 79.446 -N7F C31 C CR16 0 19.963 67.798 78.990 -N7F C32 C CR6 0 23.086 68.559 80.922 -N7F C33 C CR66 0 21.733 68.673 80.461 -N7F C34 C CR66 0 21.287 67.729 79.480 -N7F N35 N NRD6 0 22.091 66.740 78.977 -N7F C36 C CR16 0 23.323 66.675 79.432 -N7F C37 C CR16 0 23.861 67.552 80.390 -N7F H2 H H 0 25.916 70.698 81.608 -N7F H131 H H 0 30.111 65.353 83.812 -N7F H132 H H 0 31.074 66.053 84.864 -N7F H14 H H 0 29.830 63.499 85.223 -N7F H151 H H 0 31.566 64.713 87.132 -N7F H152 H H 0 30.824 63.309 87.311 -N7F H161 H H 0 29.687 65.059 88.492 -N7F H162 H H 0 28.734 64.362 87.418 -N7F H171 H H 0 28.504 66.687 87.238 -N7F H172 H H 0 30.059 66.859 87.032 -N7F H181 H H 0 31.994 62.726 85.234 -N7F H182 H H 0 31.652 63.302 83.955 -N7F H191 H H 0 25.295 65.906 85.335 -N7F H192 H H 0 26.622 65.404 86.034 -N7F H21 H H 0 25.143 65.233 82.765 -N7F H22 H H 0 25.191 63.399 81.351 -N7F H23 H H 0 26.333 61.474 81.982 -N7F H24 H H 0 27.422 61.399 84.033 -N7F H25 H H 0 27.374 63.240 85.454 -N7F H271 H H 0 23.676 70.413 81.573 -N7F H272 H H 0 23.003 69.560 82.713 -N7F H28 H H 0 21.063 70.292 81.550 -N7F H29 H H 0 18.925 70.352 80.716 -N7F H30 H H 0 18.225 68.794 79.112 -N7F H31 H H 0 19.673 67.175 78.344 -N7F H36 H H 0 23.885 65.994 79.087 -N7F H37 H H 0 24.753 67.446 80.666 +N7F N1 N1 N NH0 0 25.017 69.127 82.445 +N7F C2 C2 C CR16 0 26.128 69.854 82.094 +N7F N3 N3 N N20 0 27.327 69.592 82.500 +N7F C4 C4 C CR6 0 25.115 68.016 83.293 +N7F C5 C5 C CR56 0 26.446 67.745 83.732 +N7F C6 C6 C CR56 0 27.493 68.541 83.319 +N7F C7 C7 C CR5 0 28.671 68.054 83.874 +N7F C8 C8 C CR5 0 28.347 66.980 84.726 +N7F N9 N9 N NH0 0 26.976 66.745 84.577 +N7F C10 C10 C CSP 0 29.947 68.652 83.696 +N7F N11 N11 N NSP 0 30.974 69.133 83.552 +N7F N12 N12 N NH0 0 29.248 66.154 85.421 +N7F C13 C13 C CH2 0 30.438 65.564 84.783 +N7F C14 C14 C CH1 0 30.657 64.079 85.187 +N7F C15 C15 C CH2 0 30.653 63.944 86.707 +N7F C16 C16 C CH2 0 29.433 64.604 87.346 +N7F C17 C17 C CH2 0 29.254 66.044 86.894 +N7F N18 N18 N N32 0 31.882 63.527 84.608 +N7F C19 C19 C CH2 0 26.183 65.687 85.214 +N7F C20 C20 C CR6 0 26.137 64.395 84.423 +N7F C21 C21 C CR16 0 25.656 64.381 83.124 +N7F C22 C22 C CR16 0 25.610 63.202 82.397 +N7F C23 C23 C CR16 0 26.037 62.024 82.962 +N7F C24 C24 C CR16 0 26.511 62.020 84.251 +N7F C25 C25 C CR16 0 26.560 63.198 84.980 +N7F O26 O26 O O 0 24.101 67.390 83.589 +N7F C27 C27 C CH2 0 23.684 69.509 81.932 +N7F C28 C28 C CR16 0 20.725 69.496 81.104 +N7F C29 C29 C CR16 0 19.419 69.468 80.707 +N7F C30 C30 C CR16 0 19.020 68.662 79.635 +N7F C31 C31 C CR16 0 19.929 67.894 78.973 +N7F C32 C32 C CR6 0 23.115 68.676 80.794 +N7F C33 C33 C CR66 0 21.714 68.716 80.448 +N7F C34 C34 C CR66 0 21.288 67.901 79.358 +N7F N35 N35 N N20 0 22.137 67.105 78.642 +N7F C36 C36 C CR16 0 23.401 67.106 78.988 +N7F C37 C37 C CR16 0 23.935 67.866 80.038 +N7F H2 H2 H H 0 26.008 70.589 81.521 +N7F H131 H131 H H 0 31.234 66.089 85.029 +N7F H132 H132 H H 0 30.338 65.617 83.806 +N7F H14 H14 H H 0 29.893 63.550 84.833 +N7F H151 H151 H H 0 31.472 64.351 87.070 +N7F H152 H152 H H 0 30.665 62.988 86.944 +N7F H161 H161 H H 0 29.533 64.585 88.327 +N7F H162 H162 H H 0 28.625 64.088 87.119 +N7F H171 H171 H H 0 28.414 66.389 87.246 +N7F H172 H172 H H 0 29.974 66.591 87.257 +N7F H181 H181 H H 0 31.951 62.655 84.768 +N7F H182 H182 H H 0 32.615 63.930 84.913 +N7F H191 H191 H H 0 25.269 66.008 85.342 +N7F H192 H192 H H 0 26.550 65.507 86.102 +N7F H21 H21 H H 0 25.363 65.184 82.726 +N7F H22 H22 H H 0 25.284 63.209 81.511 +N7F H23 H23 H H 0 26.004 61.222 82.467 +N7F H24 H24 H H 0 26.805 61.213 84.642 +N7F H25 H25 H H 0 26.886 63.184 85.864 +N7F H271 H271 H H 0 23.719 70.441 81.633 +N7F H272 H272 H H 0 23.057 69.480 82.683 +N7F H28 H28 H H 0 20.964 70.049 81.830 +N7F H29 H29 H H 0 18.780 69.996 81.160 +N7F H30 H30 H H 0 18.115 68.650 79.368 +N7F H31 H31 H H 0 19.653 67.354 78.250 +N7F H36 H36 H H 0 23.993 66.555 78.493 +N7F H37 H37 H H 0 24.854 67.817 80.234 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +N7F N1 N[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]H)(CC[6a]HH){1|C<3>,1|N<3>} +N7F C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a]C)(H){1|O<1>,2|C<3>} +N7F N3 N[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]N[6a]H){1|C<2>,1|C<4>,1|N<3>,2|C<3>} +N7F C4 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a]C)(O){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +N7F C5 C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C){1|C<2>,1|C<3>,1|C<4>,1|N<3>} +N7F C6 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(N[6a]C[6a]){1|C<4>,1|H<1>,1|O<1>,2|N<3>} +N7F C7 C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]N[6])(CN){2|C<3>,3|C<4>} +N7F C8 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(N[6]C[6]2){1|C<3>,1|N<2>,2|C<4>,4|H<1>} +N7F N9 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[6])(CC[6a]HH){1|C<2>,1|N<2>,1|N<3>,1|O<1>,2|C<4>} +N7F C10 C(C[5a]C[5a,6a]C[5a])(N) +N7F N11 N(CC[5a]) +N7F N12 N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2{1|C<2>,1|N<3>,2|C<3>,2|C<4>,3|H<1>} +N7F C13 C[6](N[6]C[5a]C[6])(C[6]C[6]HN)(H)2{1|C<3>,1|C<4>,1|N<3>,4|H<1>} +N7F C14 C[6](C[6]C[6]HH)(C[6]N[6]HH)(NHH)(H){1|C<3>,1|C<4>,2|H<1>} +N7F C15 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|N<3>,4|H<1>} +N7F C16 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>} +N7F C17 C[6](N[6]C[5a]C[6])(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,4|H<1>} +N7F N18 N(C[6]C[6]2H)(H)2 +N7F C19 C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2 +N7F C20 C[6a](C[6a]C[6a]H)2(CN[5a]HH){1|C<3>,2|H<1>} +N7F C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +N7F C22 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +N7F C23 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +N7F C24 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +N7F C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +N7F O26 O(C[6a]C[5a,6a]N[6a]) +N7F C27 C(C[6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(H)2 +N7F C28 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +N7F C29 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +N7F C30 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +N7F C31 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +N7F C32 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CN[6a]HH){1|N<2>,2|C<3>,2|H<1>} +N7F C33 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>} +N7F C34 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,2|C<3>,3|H<1>} +N7F N35 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +N7F C36 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>} +N7F C37 C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]H)(H){2|C<3>} +N7F H2 H(C[6a]N[6a]2) +N7F H131 H(C[6]C[6]N[6]H) +N7F H132 H(C[6]C[6]N[6]H) +N7F H14 H(C[6]C[6]2N) +N7F H151 H(C[6]C[6]2H) +N7F H152 H(C[6]C[6]2H) +N7F H161 H(C[6]C[6]2H) +N7F H162 H(C[6]C[6]2H) +N7F H171 H(C[6]C[6]N[6]H) +N7F H172 H(C[6]C[6]N[6]H) +N7F H181 H(NC[6]H) +N7F H182 H(NC[6]H) +N7F H191 H(CC[6a]N[5a]H) +N7F H192 H(CC[6a]N[5a]H) +N7F H21 H(C[6a]C[6a]2) +N7F H22 H(C[6a]C[6a]2) +N7F H23 H(C[6a]C[6a]2) +N7F H24 H(C[6a]C[6a]2) +N7F H25 H(C[6a]C[6a]2) +N7F H271 H(CC[6a]N[6a]H) +N7F H272 H(CC[6a]N[6a]H) +N7F H28 H(C[6a]C[6a,6a]C[6a]) +N7F H29 H(C[6a]C[6a]2) +N7F H30 H(C[6a]C[6a]2) +N7F H31 H(C[6a]C[6a,6a]C[6a]) +N7F H36 H(C[6a]C[6a]N[6a]) +N7F H37 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -N7F N1 C2 SINGLE y 1.368 0.0100 1.368 0.0100 -N7F N1 C4 SINGLE y 1.397 0.0174 1.397 0.0174 -N7F N1 C27 SINGLE n 1.475 0.0100 1.475 0.0100 -N7F C2 N3 DOUBLE y 1.299 0.0154 1.299 0.0154 -N7F N3 C6 SINGLE y 1.368 0.0100 1.368 0.0100 -N7F C4 C5 SINGLE y 1.425 0.0129 1.425 0.0129 -N7F C4 O26 DOUBLE n 1.228 0.0100 1.228 0.0100 -N7F C5 C6 DOUBLE y 1.397 0.0100 1.397 0.0100 -N7F C5 N9 SINGLE y 1.385 0.0100 1.385 0.0100 -N7F C6 C7 SINGLE y 1.399 0.0200 1.399 0.0200 -N7F C7 C8 DOUBLE y 1.408 0.0200 1.408 0.0200 -N7F C7 C10 SINGLE n 1.423 0.0100 1.423 0.0100 -N7F C8 N9 SINGLE y 1.388 0.0100 1.388 0.0100 -N7F C8 N12 SINGLE n 1.376 0.0181 1.376 0.0181 -N7F N9 C19 SINGLE n 1.462 0.0100 1.462 0.0100 -N7F C10 N11 TRIPLE n 1.149 0.0200 1.149 0.0200 -N7F N12 C13 SINGLE n 1.466 0.0100 1.466 0.0100 -N7F N12 C17 SINGLE n 1.461 0.0100 1.461 0.0100 -N7F C13 C14 SINGLE n 1.538 0.0178 1.538 0.0178 -N7F C14 C15 SINGLE n 1.527 0.0100 1.527 0.0100 -N7F C14 N18 SINGLE n 1.470 0.0107 1.470 0.0107 -N7F C15 C16 SINGLE n 1.526 0.0100 1.526 0.0100 -N7F C16 C17 SINGLE n 1.516 0.0100 1.516 0.0100 -N7F C19 C20 SINGLE n 1.510 0.0100 1.510 0.0100 -N7F C20 C21 DOUBLE y 1.383 0.0100 1.383 0.0100 -N7F C20 C25 SINGLE y 1.383 0.0100 1.383 0.0100 -N7F C21 C22 SINGLE y 1.386 0.0100 1.386 0.0100 -N7F C22 C23 DOUBLE y 1.376 0.0124 1.376 0.0124 -N7F C23 C24 SINGLE y 1.374 0.0127 1.374 0.0127 -N7F C24 C25 DOUBLE y 1.386 0.0100 1.386 0.0100 -N7F C27 C32 SINGLE n 1.511 0.0100 1.511 0.0100 -N7F C28 C29 DOUBLE y 1.363 0.0103 1.363 0.0103 -N7F C28 C33 SINGLE y 1.417 0.0100 1.417 0.0100 -N7F C29 C30 SINGLE y 1.403 0.0120 1.403 0.0120 -N7F C30 C31 DOUBLE y 1.363 0.0103 1.363 0.0103 -N7F C31 C34 SINGLE y 1.411 0.0100 1.411 0.0100 -N7F C32 C33 DOUBLE y 1.427 0.0100 1.427 0.0100 -N7F C32 C37 SINGLE y 1.368 0.0100 1.368 0.0100 -N7F C33 C34 SINGLE y 1.424 0.0100 1.424 0.0100 -N7F C34 N35 DOUBLE y 1.368 0.0100 1.368 0.0100 -N7F N35 C36 SINGLE y 1.313 0.0100 1.313 0.0100 -N7F C36 C37 DOUBLE y 1.404 0.0100 1.404 0.0100 -N7F C2 H2 SINGLE n 1.082 0.0130 0.966 0.0200 -N7F C13 H131 SINGLE n 1.089 0.0100 0.981 0.0161 -N7F C13 H132 SINGLE n 1.089 0.0100 0.981 0.0161 -N7F C14 H14 SINGLE n 1.089 0.0100 0.988 0.0199 -N7F C15 H151 SINGLE n 1.089 0.0100 0.987 0.0100 -N7F C15 H152 SINGLE n 1.089 0.0100 0.987 0.0100 -N7F C16 H161 SINGLE n 1.089 0.0100 0.987 0.0100 -N7F C16 H162 SINGLE n 1.089 0.0100 0.987 0.0100 -N7F C17 H171 SINGLE n 1.089 0.0100 0.974 0.0120 -N7F C17 H172 SINGLE n 1.089 0.0100 0.974 0.0120 -N7F N18 H181 SINGLE n 1.036 0.0160 0.889 0.0200 -N7F N18 H182 SINGLE n 1.036 0.0160 0.889 0.0200 -N7F C19 H191 SINGLE n 1.089 0.0100 0.979 0.0121 -N7F C19 H192 SINGLE n 1.089 0.0100 0.979 0.0121 -N7F C21 H21 SINGLE n 1.082 0.0130 0.944 0.0174 -N7F C22 H22 SINGLE n 1.082 0.0130 0.944 0.0175 -N7F C23 H23 SINGLE n 1.082 0.0130 0.944 0.0161 -N7F C24 H24 SINGLE n 1.082 0.0130 0.944 0.0175 -N7F C25 H25 SINGLE n 1.082 0.0130 0.944 0.0174 -N7F C27 H271 SINGLE n 1.089 0.0100 0.978 0.0119 -N7F C27 H272 SINGLE n 1.089 0.0100 0.978 0.0119 -N7F C28 H28 SINGLE n 1.082 0.0130 0.948 0.0200 -N7F C29 H29 SINGLE n 1.082 0.0130 0.944 0.0184 -N7F C30 H30 SINGLE n 1.082 0.0130 0.944 0.0200 -N7F C31 H31 SINGLE n 1.082 0.0130 0.943 0.0197 -N7F C36 H36 SINGLE n 1.082 0.0130 0.948 0.0200 -N7F C37 H37 SINGLE n 1.082 0.0130 0.943 0.0168 +N7F N1 C2 SINGLE y 1.373 0.0100 1.373 0.0100 +N7F N1 C4 SINGLE y 1.391 0.0195 1.391 0.0195 +N7F N1 C27 SINGLE n 1.471 0.0100 1.471 0.0100 +N7F C2 N3 DOUBLE y 1.295 0.0100 1.295 0.0100 +N7F N3 C6 SINGLE y 1.342 0.0135 1.342 0.0135 +N7F C4 C5 SINGLE y 1.421 0.0100 1.421 0.0100 +N7F C4 O26 DOUBLE n 1.227 0.0100 1.227 0.0100 +N7F C5 C6 DOUBLE y 1.376 0.0189 1.376 0.0189 +N7F C5 N9 SINGLE y 1.403 0.0100 1.403 0.0100 +N7F C6 C7 SINGLE y 1.405 0.0197 1.405 0.0197 +N7F C7 C8 DOUBLE y 1.400 0.0200 1.400 0.0200 +N7F C7 C10 SINGLE n 1.419 0.0100 1.419 0.0100 +N7F C8 N9 SINGLE y 1.389 0.0101 1.389 0.0101 +N7F C8 N12 SINGLE n 1.370 0.0200 1.370 0.0200 +N7F N9 C19 SINGLE n 1.461 0.0101 1.461 0.0101 +N7F C10 N11 TRIPLE n 1.143 0.0100 1.143 0.0100 +N7F N12 C13 SINGLE n 1.464 0.0100 1.464 0.0100 +N7F N12 C17 SINGLE n 1.466 0.0100 1.466 0.0100 +N7F C13 C14 SINGLE n 1.538 0.0174 1.538 0.0174 +N7F C14 C15 SINGLE n 1.518 0.0100 1.518 0.0100 +N7F C14 N18 SINGLE n 1.459 0.0113 1.459 0.0113 +N7F C15 C16 SINGLE n 1.517 0.0136 1.517 0.0136 +N7F C16 C17 SINGLE n 1.510 0.0129 1.510 0.0129 +N7F C19 C20 SINGLE n 1.511 0.0100 1.511 0.0100 +N7F C20 C21 DOUBLE y 1.384 0.0100 1.384 0.0100 +N7F C20 C25 SINGLE y 1.384 0.0100 1.384 0.0100 +N7F C21 C22 SINGLE y 1.386 0.0131 1.386 0.0131 +N7F C22 C23 DOUBLE y 1.376 0.0151 1.376 0.0151 +N7F C23 C24 SINGLE y 1.375 0.0155 1.375 0.0155 +N7F C24 C25 DOUBLE y 1.386 0.0131 1.386 0.0131 +N7F C27 C32 SINGLE n 1.510 0.0115 1.510 0.0115 +N7F C28 C29 DOUBLE y 1.365 0.0100 1.365 0.0100 +N7F C28 C33 SINGLE y 1.415 0.0100 1.415 0.0100 +N7F C29 C30 SINGLE y 1.403 0.0128 1.403 0.0128 +N7F C30 C31 DOUBLE y 1.364 0.0110 1.364 0.0110 +N7F C31 C34 SINGLE y 1.412 0.0100 1.412 0.0100 +N7F C32 C33 DOUBLE y 1.427 0.0147 1.427 0.0147 +N7F C32 C37 SINGLE y 1.371 0.0138 1.371 0.0138 +N7F C33 C34 SINGLE y 1.423 0.0100 1.423 0.0100 +N7F C34 N35 DOUBLE y 1.367 0.0110 1.367 0.0110 +N7F N35 C36 SINGLE y 1.312 0.0100 1.312 0.0100 +N7F C36 C37 DOUBLE y 1.403 0.0100 1.403 0.0100 +N7F C2 H2 SINGLE n 1.085 0.0150 0.940 0.0117 +N7F C13 H131 SINGLE n 1.092 0.0100 0.983 0.0160 +N7F C13 H132 SINGLE n 1.092 0.0100 0.983 0.0160 +N7F C14 H14 SINGLE n 1.092 0.0100 0.994 0.0100 +N7F C15 H151 SINGLE n 1.092 0.0100 0.984 0.0109 +N7F C15 H152 SINGLE n 1.092 0.0100 0.984 0.0109 +N7F C16 H161 SINGLE n 1.092 0.0100 0.986 0.0100 +N7F C16 H162 SINGLE n 1.092 0.0100 0.986 0.0100 +N7F C17 H171 SINGLE n 1.092 0.0100 0.974 0.0111 +N7F C17 H172 SINGLE n 1.092 0.0100 0.974 0.0111 +N7F N18 H181 SINGLE n 1.018 0.0520 0.886 0.0200 +N7F N18 H182 SINGLE n 1.018 0.0520 0.886 0.0200 +N7F C19 H191 SINGLE n 1.092 0.0100 0.979 0.0122 +N7F C19 H192 SINGLE n 1.092 0.0100 0.979 0.0122 +N7F C21 H21 SINGLE n 1.085 0.0150 0.944 0.0143 +N7F C22 H22 SINGLE n 1.085 0.0150 0.944 0.0180 +N7F C23 H23 SINGLE n 1.085 0.0150 0.944 0.0170 +N7F C24 H24 SINGLE n 1.085 0.0150 0.944 0.0180 +N7F C25 H25 SINGLE n 1.085 0.0150 0.944 0.0143 +N7F C27 H271 SINGLE n 1.092 0.0100 0.979 0.0121 +N7F C27 H272 SINGLE n 1.092 0.0100 0.979 0.0121 +N7F C28 H28 SINGLE n 1.085 0.0150 0.947 0.0200 +N7F C29 H29 SINGLE n 1.085 0.0150 0.944 0.0200 +N7F C30 H30 SINGLE n 1.085 0.0150 0.944 0.0200 +N7F C31 H31 SINGLE n 1.085 0.0150 0.944 0.0200 +N7F C36 H36 SINGLE n 1.085 0.0150 0.948 0.0194 +N7F C37 H37 SINGLE n 1.085 0.0150 0.943 0.0169 loop_ _chem_comp_angle.comp_id @@ -171,126 +241,126 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -N7F C2 N1 C4 122.417 1.50 -N7F C2 N1 C27 119.259 1.50 -N7F C4 N1 C27 118.324 1.77 -N7F N1 C2 N3 124.423 1.50 -N7F N1 C2 H2 117.770 1.50 -N7F N3 C2 H2 117.807 1.50 -N7F C2 N3 C6 116.719 1.50 -N7F N1 C4 C5 113.752 1.50 -N7F N1 C4 O26 120.112 1.50 -N7F C5 C4 O26 126.136 1.50 -N7F C4 C5 C6 120.452 1.84 -N7F C4 C5 N9 132.052 1.50 -N7F C6 C5 N9 107.496 1.50 -N7F N3 C6 C5 122.237 1.50 -N7F N3 C6 C7 131.191 1.99 -N7F C5 C6 C7 106.572 1.70 -N7F C6 C7 C8 106.852 1.50 -N7F C6 C7 C10 126.432 1.50 -N7F C8 C7 C10 126.716 2.00 -N7F C7 C8 N9 107.522 1.50 -N7F C7 C8 N12 131.907 3.00 -N7F N9 C8 N12 120.572 3.00 -N7F C5 N9 C8 107.557 1.50 -N7F C5 N9 C19 125.410 2.28 -N7F C8 N9 C19 125.163 2.33 -N7F C7 C10 N11 178.257 1.50 -N7F C8 N12 C13 118.576 3.00 -N7F C8 N12 C17 118.576 3.00 -N7F C13 N12 C17 112.404 1.50 -N7F N12 C13 C14 110.258 1.51 -N7F N12 C13 H131 109.476 1.50 -N7F N12 C13 H132 109.476 1.50 -N7F C14 C13 H131 109.558 1.50 -N7F C14 C13 H132 109.558 1.50 -N7F H131 C13 H132 108.194 1.50 -N7F C13 C14 C15 111.124 1.57 -N7F C13 C14 N18 111.865 2.42 -N7F C13 C14 H14 108.170 1.50 -N7F C15 C14 N18 110.671 1.99 -N7F C15 C14 H14 107.655 1.50 -N7F N18 C14 H14 108.113 1.50 -N7F C14 C15 C16 110.796 1.50 -N7F C14 C15 H151 109.341 1.50 -N7F C14 C15 H152 109.341 1.50 -N7F C16 C15 H151 109.588 1.50 -N7F C16 C15 H152 109.588 1.50 -N7F H151 C15 H152 108.076 1.50 -N7F C15 C16 C17 111.236 1.50 -N7F C15 C16 H161 109.460 1.50 -N7F C15 C16 H162 109.460 1.50 -N7F C17 C16 H161 109.462 1.50 -N7F C17 C16 H162 109.462 1.50 -N7F H161 C16 H162 108.022 1.50 -N7F N12 C17 C16 109.711 1.50 -N7F N12 C17 H171 109.547 1.50 -N7F N12 C17 H172 109.547 1.50 -N7F C16 C17 H171 109.818 1.50 -N7F C16 C17 H172 109.818 1.50 -N7F H171 C17 H172 108.201 1.50 -N7F C14 N18 H181 109.984 3.00 -N7F C14 N18 H182 109.984 3.00 -N7F H181 N18 H182 108.673 3.00 -N7F N9 C19 C20 112.900 1.65 -N7F N9 C19 H191 108.841 1.50 -N7F N9 C19 H192 108.841 1.50 -N7F C20 C19 H191 108.961 1.50 -N7F C20 C19 H192 108.961 1.50 -N7F H191 C19 H192 107.872 1.50 -N7F C19 C20 C21 120.692 1.50 -N7F C19 C20 C25 120.692 1.50 -N7F C21 C20 C25 118.616 1.50 -N7F C20 C21 C22 120.590 1.50 -N7F C20 C21 H21 119.702 1.50 -N7F C22 C21 H21 119.708 1.50 -N7F C21 C22 C23 120.162 1.50 -N7F C21 C22 H22 119.873 1.50 -N7F C23 C22 H22 119.964 1.50 -N7F C22 C23 C24 119.880 1.50 -N7F C22 C23 H23 120.060 1.50 -N7F C24 C23 H23 120.060 1.50 -N7F C23 C24 C25 120.162 1.50 -N7F C23 C24 H24 119.964 1.50 -N7F C25 C24 H24 119.873 1.50 -N7F C20 C25 C24 120.590 1.50 -N7F C20 C25 H25 119.702 1.50 -N7F C24 C25 H25 119.708 1.50 -N7F N1 C27 C32 113.341 1.56 -N7F N1 C27 H271 108.883 1.50 -N7F N1 C27 H272 108.883 1.50 -N7F C32 C27 H271 108.989 1.50 -N7F C32 C27 H272 108.989 1.50 -N7F H271 C27 H272 107.859 1.50 -N7F C29 C28 C33 120.988 1.50 -N7F C29 C28 H28 119.567 1.50 -N7F C33 C28 H28 119.445 1.50 -N7F C28 C29 C30 120.456 1.50 -N7F C28 C29 H29 119.800 1.50 -N7F C30 C29 H29 119.744 1.50 -N7F C29 C30 C31 120.852 1.50 -N7F C29 C30 H30 119.648 1.50 -N7F C31 C30 H30 119.501 1.50 -N7F C30 C31 C34 120.366 1.50 -N7F C30 C31 H31 120.101 1.50 -N7F C34 C31 H31 119.533 1.50 -N7F C27 C32 C33 120.576 1.50 -N7F C27 C32 C37 120.569 1.50 -N7F C33 C32 C37 118.855 1.50 -N7F C28 C33 C32 124.197 1.50 -N7F C28 C33 C34 117.913 1.50 -N7F C32 C33 C34 117.890 1.50 -N7F C31 C34 C33 119.426 1.50 -N7F C31 C34 N35 117.830 1.50 -N7F C33 C34 N35 122.744 1.50 -N7F C34 N35 C36 116.687 1.50 -N7F N35 C36 C37 124.061 1.50 -N7F N35 C36 H36 117.832 1.50 -N7F C37 C36 H36 118.107 1.50 -N7F C32 C37 C36 119.762 1.50 -N7F C32 C37 H37 119.691 1.50 -N7F C36 C37 H37 120.547 1.50 +N7F C2 N1 C4 122.061 1.50 +N7F C2 N1 C27 120.225 1.50 +N7F C4 N1 C27 117.714 1.90 +N7F N1 C2 N3 124.366 1.50 +N7F N1 C2 H2 117.558 1.50 +N7F N3 C2 H2 118.075 1.50 +N7F C2 N3 C6 116.736 1.68 +N7F N1 C4 C5 113.648 1.50 +N7F N1 C4 O26 120.204 1.50 +N7F C5 C4 O26 126.148 1.50 +N7F C4 C5 C6 121.228 1.50 +N7F C4 C5 N9 130.826 1.50 +N7F C6 C5 N9 107.945 1.50 +N7F N3 C6 C5 121.960 1.50 +N7F N3 C6 C7 129.677 1.50 +N7F C5 C6 C7 108.363 3.00 +N7F C6 C7 C8 108.081 3.00 +N7F C6 C7 C10 125.650 1.50 +N7F C8 C7 C10 126.269 3.00 +N7F C7 C8 N9 107.372 1.79 +N7F C7 C8 N12 128.665 3.00 +N7F N9 C8 N12 123.963 1.50 +N7F C5 N9 C8 108.238 1.50 +N7F C5 N9 C19 125.482 3.00 +N7F C8 N9 C19 126.279 3.00 +N7F C7 C10 N11 180.000 3.00 +N7F C8 N12 C13 122.939 1.50 +N7F C8 N12 C17 122.939 1.50 +N7F C13 N12 C17 114.122 3.00 +N7F N12 C13 C14 111.402 2.07 +N7F N12 C13 H131 109.399 1.50 +N7F N12 C13 H132 109.399 1.50 +N7F C14 C13 H131 109.568 1.50 +N7F C14 C13 H132 109.568 1.50 +N7F H131 C13 H132 108.161 1.50 +N7F C13 C14 C15 109.711 1.50 +N7F C13 C14 N18 112.180 1.54 +N7F C13 C14 H14 108.388 1.50 +N7F C15 C14 N18 110.542 1.50 +N7F C15 C14 H14 108.171 1.50 +N7F N18 C14 H14 108.172 1.50 +N7F C14 C15 C16 110.633 1.80 +N7F C14 C15 H151 109.460 1.50 +N7F C14 C15 H152 109.460 1.50 +N7F C16 C15 H151 109.683 1.50 +N7F C16 C15 H152 109.683 1.50 +N7F H151 C15 H152 108.064 1.50 +N7F C15 C16 C17 111.201 1.50 +N7F C15 C16 H161 109.322 1.50 +N7F C15 C16 H162 109.322 1.50 +N7F C17 C16 H161 109.390 1.50 +N7F C17 C16 H162 109.390 1.50 +N7F H161 C16 H162 107.996 1.76 +N7F N12 C17 C16 109.945 1.50 +N7F N12 C17 H171 109.371 1.50 +N7F N12 C17 H172 109.371 1.50 +N7F C16 C17 H171 109.596 1.50 +N7F C16 C17 H172 109.596 1.50 +N7F H171 C17 H172 108.102 1.50 +N7F C14 N18 H181 109.379 3.00 +N7F C14 N18 H182 109.379 3.00 +N7F H181 N18 H182 108.175 3.00 +N7F N9 C19 C20 113.488 1.55 +N7F N9 C19 H191 108.778 1.50 +N7F N9 C19 H192 108.778 1.50 +N7F C20 C19 H191 108.901 1.50 +N7F C20 C19 H192 108.901 1.50 +N7F H191 C19 H192 107.841 1.50 +N7F C19 C20 C21 120.656 2.37 +N7F C19 C20 C25 120.656 2.37 +N7F C21 C20 C25 118.689 1.50 +N7F C20 C21 C22 120.530 1.50 +N7F C20 C21 H21 119.728 1.50 +N7F C22 C21 H21 119.742 1.50 +N7F C21 C22 C23 120.186 1.50 +N7F C21 C22 H22 119.852 1.50 +N7F C23 C22 H22 119.962 1.50 +N7F C22 C23 C24 119.878 1.50 +N7F C22 C23 H23 120.061 1.50 +N7F C24 C23 H23 120.061 1.50 +N7F C23 C24 C25 120.186 1.50 +N7F C23 C24 H24 119.962 1.50 +N7F C25 C24 H24 119.852 1.50 +N7F C20 C25 C24 120.530 1.50 +N7F C20 C25 H25 119.728 1.50 +N7F C24 C25 H25 119.742 1.50 +N7F N1 C27 C32 113.329 2.09 +N7F N1 C27 H271 108.801 1.50 +N7F N1 C27 H272 108.801 1.50 +N7F C32 C27 H271 109.009 1.50 +N7F C32 C27 H272 109.009 1.50 +N7F H271 C27 H272 107.956 1.50 +N7F C29 C28 C33 120.950 1.50 +N7F C29 C28 H28 119.543 1.50 +N7F C33 C28 H28 119.507 1.50 +N7F C28 C29 C30 120.428 1.50 +N7F C28 C29 H29 119.801 1.50 +N7F C30 C29 H29 119.771 1.50 +N7F C29 C30 C31 120.822 1.50 +N7F C29 C30 H30 119.670 1.50 +N7F C31 C30 H30 119.508 1.50 +N7F C30 C31 C34 120.319 1.50 +N7F C30 C31 H31 120.092 1.50 +N7F C34 C31 H31 119.588 1.50 +N7F C27 C32 C33 120.575 2.47 +N7F C27 C32 C37 120.568 2.17 +N7F C33 C32 C37 118.857 1.50 +N7F C28 C33 C32 124.010 1.71 +N7F C28 C33 C34 118.099 1.50 +N7F C32 C33 C34 117.891 1.50 +N7F C31 C34 C33 119.382 1.50 +N7F C31 C34 N35 117.941 1.50 +N7F C33 C34 N35 122.677 1.50 +N7F C34 N35 C36 116.804 1.50 +N7F N35 C36 C37 124.077 1.50 +N7F N35 C36 H36 117.789 1.50 +N7F C37 C36 H36 118.134 1.50 +N7F C32 C37 C36 119.694 1.50 +N7F C32 C37 H37 119.705 1.50 +N7F C36 C37 H37 120.601 1.50 loop_ _chem_comp_tor.comp_id @@ -302,46 +372,45 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -N7F const_42 N3 C2 N1 C27 180.000 10.0 2 -N7F sp2_sp3_8 C2 N1 C27 C32 -90.000 10.0 6 -N7F const_84 O26 C4 N1 C27 0.000 10.0 2 -N7F sp2_sp3_4 C8 N12 C13 C14 180.000 10.0 6 -N7F sp2_sp3_22 C8 N12 C17 C16 180.000 10.0 6 -N7F sp3_sp3_2 N12 C13 C14 N18 60.000 10.0 3 -N7F sp3_sp3_13 N18 C14 C15 C16 -60.000 10.0 3 -N7F sp3_sp3_37 C13 C14 N18 H181 180.000 10.0 3 -N7F sp3_sp3_19 C14 C15 C16 C17 -60.000 10.0 3 -N7F sp3_sp3_28 C15 C16 C17 N12 60.000 10.0 3 -N7F sp2_sp3_26 C21 C20 C19 N9 -90.000 10.0 6 -N7F const_sp2_sp2_3 C19 C20 C21 C22 180.000 5.0 2 -N7F const_91 C19 C20 C25 C24 180.000 10.0 2 -N7F const_45 N1 C2 N3 C6 0.000 10.0 2 -N7F const_sp2_sp2_5 C20 C21 C22 C23 0.000 5.0 2 -N7F const_sp2_sp2_9 C21 C22 C23 C24 0.000 5.0 2 -N7F const_13 C22 C23 C24 C25 0.000 10.0 2 -N7F const_17 C23 C24 C25 C20 0.000 10.0 2 -N7F sp2_sp3_32 C33 C32 C27 N1 -90.000 10.0 6 -N7F const_21 C33 C28 C29 C30 0.000 10.0 2 -N7F const_94 C29 C28 C33 C32 180.000 10.0 2 -N7F const_25 C28 C29 C30 C31 0.000 10.0 2 -N7F const_29 C29 C30 C31 C34 0.000 10.0 2 -N7F const_47 C5 C6 N3 C2 0.000 10.0 2 -N7F const_33 C30 C31 C34 C33 0.000 10.0 2 -N7F const_60 C27 C32 C33 C28 0.000 10.0 2 -N7F const_99 C27 C32 C37 C36 180.000 10.0 2 -N7F const_37 C28 C33 C34 C31 0.000 10.0 2 -N7F const_62 C31 C34 N35 C36 180.000 10.0 2 -N7F const_63 C37 C36 N35 C34 0.000 10.0 2 -N7F const_65 N35 C36 C37 C32 0.000 10.0 2 -N7F const_55 O26 C4 C5 C6 180.000 10.0 2 -N7F const_49 C4 C5 C6 N3 0.000 10.0 2 -N7F const_88 C4 C5 N9 C19 0.000 10.0 2 -N7F const_72 N3 C6 C7 C10 0.000 10.0 2 -N7F const_75 C10 C7 C8 N9 180.000 10.0 2 -N7F other_tor_1 N11 C10 C7 C6 90.000 10.0 1 -N7F sp2_sp2_1 C7 C8 N12 C13 180.000 5.0 2 -N7F const_78 C7 C8 N9 C19 180.000 10.0 2 -N7F sp2_sp3_14 C5 N9 C19 C20 -90.000 10.0 6 +N7F const_0 N3 C2 N1 C27 180.000 0.0 1 +N7F sp2_sp3_1 C2 N1 C27 C32 -90.000 20.0 6 +N7F const_1 O26 C4 N1 C27 0.000 0.0 1 +N7F sp2_sp3_2 C8 N12 C13 C14 180.000 20.0 6 +N7F sp2_sp3_3 C8 N12 C17 C16 180.000 20.0 6 +N7F sp3_sp3_1 N12 C13 C14 N18 60.000 10.0 3 +N7F sp3_sp3_2 N18 C14 C15 C16 -60.000 10.0 3 +N7F sp3_sp3_3 C13 C14 N18 H181 180.000 10.0 3 +N7F sp3_sp3_4 C14 C15 C16 C17 -60.000 10.0 3 +N7F sp3_sp3_5 C15 C16 C17 N12 60.000 10.0 3 +N7F sp2_sp3_4 C21 C20 C19 N9 -90.000 20.0 6 +N7F const_2 C19 C20 C21 C22 180.000 0.0 1 +N7F const_3 C19 C20 C25 C24 180.000 0.0 1 +N7F const_4 N1 C2 N3 C6 0.000 0.0 1 +N7F const_5 C20 C21 C22 C23 0.000 0.0 1 +N7F const_6 C21 C22 C23 C24 0.000 0.0 1 +N7F const_7 C22 C23 C24 C25 0.000 0.0 1 +N7F const_8 C23 C24 C25 C20 0.000 0.0 1 +N7F sp2_sp3_5 C33 C32 C27 N1 -90.000 20.0 6 +N7F const_9 C33 C28 C29 C30 0.000 0.0 1 +N7F const_10 C29 C28 C33 C32 180.000 0.0 1 +N7F const_11 C28 C29 C30 C31 0.000 0.0 1 +N7F const_12 C29 C30 C31 C34 0.000 0.0 1 +N7F const_13 C5 C6 N3 C2 0.000 0.0 1 +N7F const_14 C30 C31 C34 C33 0.000 0.0 1 +N7F const_15 C27 C32 C33 C28 0.000 0.0 1 +N7F const_16 C27 C32 C37 C36 180.000 0.0 1 +N7F const_17 C28 C33 C34 C31 0.000 0.0 1 +N7F const_18 C31 C34 N35 C36 180.000 0.0 1 +N7F const_19 C37 C36 N35 C34 0.000 0.0 1 +N7F const_20 N35 C36 C37 C32 0.000 0.0 1 +N7F const_21 O26 C4 C5 C6 180.000 0.0 1 +N7F const_22 C4 C5 C6 N3 0.000 0.0 1 +N7F const_23 C4 C5 N9 C19 0.000 0.0 1 +N7F const_24 N3 C6 C7 C10 0.000 0.0 1 +N7F const_25 C10 C7 C8 N9 180.000 0.0 1 +N7F sp2_sp2_1 C7 C8 N12 C13 180.000 5.0 2 +N7F const_26 C7 C8 N9 C19 180.000 0.0 1 +N7F sp2_sp3_6 C5 N9 C19 C20 -90.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -358,50 +427,107 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -N7F plan-1 C10 0.020 -N7F plan-1 C19 0.020 -N7F plan-1 C2 0.020 +N7F plan-1 C2 0.020 N7F plan-1 C27 0.020 -N7F plan-1 C4 0.020 -N7F plan-1 C5 0.020 -N7F plan-1 C6 0.020 -N7F plan-1 C7 0.020 -N7F plan-1 C8 0.020 -N7F plan-1 H2 0.020 -N7F plan-1 N1 0.020 -N7F plan-1 N12 0.020 -N7F plan-1 N3 0.020 -N7F plan-1 N9 0.020 +N7F plan-1 C4 0.020 +N7F plan-1 C5 0.020 +N7F plan-1 C6 0.020 +N7F plan-1 C7 0.020 +N7F plan-1 H2 0.020 +N7F plan-1 N1 0.020 +N7F plan-1 N3 0.020 +N7F plan-1 N9 0.020 N7F plan-1 O26 0.020 -N7F plan-2 C27 0.020 -N7F plan-2 C28 0.020 -N7F plan-2 C29 0.020 -N7F plan-2 C30 0.020 -N7F plan-2 C31 0.020 -N7F plan-2 C32 0.020 -N7F plan-2 C33 0.020 -N7F plan-2 C34 0.020 -N7F plan-2 C36 0.020 -N7F plan-2 C37 0.020 -N7F plan-2 H28 0.020 -N7F plan-2 H29 0.020 -N7F plan-2 H30 0.020 -N7F plan-2 H31 0.020 -N7F plan-2 H36 0.020 -N7F plan-2 H37 0.020 -N7F plan-2 N35 0.020 -N7F plan-3 C19 0.020 -N7F plan-3 C20 0.020 -N7F plan-3 C21 0.020 -N7F plan-3 C22 0.020 -N7F plan-3 C23 0.020 -N7F plan-3 C24 0.020 -N7F plan-3 C25 0.020 -N7F plan-3 H21 0.020 -N7F plan-3 H22 0.020 -N7F plan-3 H23 0.020 -N7F plan-3 H24 0.020 -N7F plan-3 H25 0.020 +N7F plan-2 C19 0.020 +N7F plan-2 C20 0.020 +N7F plan-2 C21 0.020 +N7F plan-2 C22 0.020 +N7F plan-2 C23 0.020 +N7F plan-2 C24 0.020 +N7F plan-2 C25 0.020 +N7F plan-2 H21 0.020 +N7F plan-2 H22 0.020 +N7F plan-2 H23 0.020 +N7F plan-2 H24 0.020 +N7F plan-2 H25 0.020 +N7F plan-3 C28 0.020 +N7F plan-3 C29 0.020 +N7F plan-3 C30 0.020 +N7F plan-3 C31 0.020 +N7F plan-3 C32 0.020 +N7F plan-3 C33 0.020 +N7F plan-3 C34 0.020 +N7F plan-3 H28 0.020 +N7F plan-3 H29 0.020 +N7F plan-3 H30 0.020 +N7F plan-3 H31 0.020 +N7F plan-3 N35 0.020 +N7F plan-4 C27 0.020 +N7F plan-4 C28 0.020 +N7F plan-4 C31 0.020 +N7F plan-4 C32 0.020 +N7F plan-4 C33 0.020 +N7F plan-4 C34 0.020 +N7F plan-4 C36 0.020 +N7F plan-4 C37 0.020 +N7F plan-4 H36 0.020 +N7F plan-4 H37 0.020 +N7F plan-4 N35 0.020 +N7F plan-5 C10 0.020 +N7F plan-5 C19 0.020 +N7F plan-5 C4 0.020 +N7F plan-5 C5 0.020 +N7F plan-5 C6 0.020 +N7F plan-5 C7 0.020 +N7F plan-5 C8 0.020 +N7F plan-5 N12 0.020 +N7F plan-5 N3 0.020 +N7F plan-5 N9 0.020 +N7F plan-6 C13 0.020 +N7F plan-6 C17 0.020 +N7F plan-6 C8 0.020 +N7F plan-6 N12 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +N7F ring-1 N1 YES +N7F ring-1 C2 YES +N7F ring-1 N3 YES +N7F ring-1 C4 YES +N7F ring-1 C5 YES +N7F ring-1 C6 YES +N7F ring-2 N12 NO +N7F ring-2 C13 NO +N7F ring-2 C14 NO +N7F ring-2 C15 NO +N7F ring-2 C16 NO +N7F ring-2 C17 NO +N7F ring-3 C20 YES +N7F ring-3 C21 YES +N7F ring-3 C22 YES +N7F ring-3 C23 YES +N7F ring-3 C24 YES +N7F ring-3 C25 YES +N7F ring-4 C28 YES +N7F ring-4 C29 YES +N7F ring-4 C30 YES +N7F ring-4 C31 YES +N7F ring-4 C33 YES +N7F ring-4 C34 YES +N7F ring-5 C32 YES +N7F ring-5 C33 YES +N7F ring-5 C34 YES +N7F ring-5 N35 YES +N7F ring-5 C36 YES +N7F ring-5 C37 YES +N7F ring-6 C5 YES +N7F ring-6 C6 YES +N7F ring-6 C7 YES +N7F ring-6 C8 YES +N7F ring-6 N9 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -409,20 +535,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -N7F SMILES ACDLabs 12.01 N#Cc2c1N=CN(C(=O)c1n(c2N3CCCC(N)C3)Cc4ccccc4)Cc5c6ccccc6ncc5 -N7F InChI InChI 1.03 InChI=1S/C29H27N7O/c30-15-24-26-27(29(37)35(19-33-26)17-21-12-13-32-25-11-5-4-10-23(21)25)36(16-20-7-2-1-3-8-20)28(24)34-14-6-9-22(31)18-34/h1-5,7-8,10-13,19,22H,6,9,14,16-18,31H2/t22-/m0/s1 -N7F InChIKey InChI 1.03 WRJSBPQWADEDBH-QFIPXVFZSA-N -N7F SMILES_CANONICAL CACTVS 3.385 N[C@H]1CCCN(C1)c2n(Cc3ccccc3)c4C(=O)N(Cc5ccnc6ccccc56)C=Nc4c2C#N -N7F SMILES CACTVS 3.385 N[CH]1CCCN(C1)c2n(Cc3ccccc3)c4C(=O)N(Cc5ccnc6ccccc56)C=Nc4c2C#N -N7F SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1ccc(cc1)Cn2c3c(c(c2N4CCC[C@@H](C4)N)C#N)N=CN(C3=O)Cc5ccnc6c5cccc6 -N7F SMILES "OpenEye OEToolkits" 1.9.2 c1ccc(cc1)Cn2c3c(c(c2N4CCCC(C4)N)C#N)N=CN(C3=O)Cc5ccnc6c5cccc6 +N7F SMILES ACDLabs 12.01 "N#Cc2c1N=CN(C(=O)c1n(c2N3CCCC(N)C3)Cc4ccccc4)Cc5c6ccccc6ncc5" +N7F InChI InChI 1.03 "InChI=1S/C29H27N7O/c30-15-24-26-27(29(37)35(19-33-26)17-21-12-13-32-25-11-5-4-10-23(21)25)36(16-20-7-2-1-3-8-20)28(24)34-14-6-9-22(31)18-34/h1-5,7-8,10-13,19,22H,6,9,14,16-18,31H2/t22-/m0/s1" +N7F InChIKey InChI 1.03 WRJSBPQWADEDBH-QFIPXVFZSA-N +N7F SMILES_CANONICAL CACTVS 3.385 "N[C@H]1CCCN(C1)c2n(Cc3ccccc3)c4C(=O)N(Cc5ccnc6ccccc56)C=Nc4c2C#N" +N7F SMILES CACTVS 3.385 "N[CH]1CCCN(C1)c2n(Cc3ccccc3)c4C(=O)N(Cc5ccnc6ccccc56)C=Nc4c2C#N" +N7F SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)Cn2c3c(c(c2N4CCC[C@@H](C4)N)C#N)N=CN(C3=O)Cc5ccnc6c5cccc6" +N7F SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)Cn2c3c(c(c2N4CCCC(C4)N)C#N)N=CN(C3=O)Cc5ccnc6c5cccc6" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -N7F acedrg 243 "dictionary generator" -N7F acedrg_database 11 "data source" -N7F rdkit 2017.03.2 "Chemoinformatics tool" -N7F refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +N7F acedrg 326 "dictionary generator" +N7F acedrg_database 12 "data source" +N7F rdkit 2023.03.3 "Chemoinformatics tool" +N7F servalcat 0.4.120 'optimization tool' diff --git a/n/N9G.cif b/n/N9G.cif index 4c3e0f327..6a0b827b1 100644 --- a/n/N9G.cif +++ b/n/N9G.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,134 +7,192 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -N9G N9G 6-({4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]pyridin-2-yl}amino)-N,N-dimethylpyridine-3-carboxamide NON-POLYMER 51 29 . -# +N9G N9G "6-({4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]pyridin-2-yl}amino)-N,N-dimethylpyridine-3-carboxamide" NON-POLYMER 51 29 . + data_comp_N9G -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -N9G C4 C C 0 24.358 -26.445 2.120 -N9G C6 C CR6 0 25.290 -25.462 2.761 -N9G C7 C CR16 0 26.524 -25.846 3.268 -N9G C8 C CR16 0 27.358 -24.917 3.852 -N9G C13 C CR6 0 26.033 -20.142 6.620 -N9G C15 C CR16 0 27.812 -19.163 5.366 -N9G C20 C CT 0 23.574 -19.107 9.198 -N9G C21 C CSP 0 23.429 -17.644 9.291 -N9G C24 C CH2 0 23.579 -19.243 11.875 -N9G C26 C CR5 0 25.003 -19.445 8.781 -N9G C1 C CH3 0 24.461 -28.875 1.882 -N9G N2 N N 0 24.245 -27.664 2.665 -N9G C3 C CH3 0 23.899 -27.865 4.067 -N9G O5 O O 0 23.719 -26.126 1.118 -N9G C9 C CR6 0 26.930 -23.585 3.919 -N9G N10 N NH1 0 27.746 -22.625 4.498 -N9G C11 C CR6 0 27.398 -21.422 5.115 -N9G C12 C CR16 0 26.343 -21.361 6.031 -N9G C14 C CR16 0 26.779 -19.022 6.280 -N9G N16 N NRD6 0 28.125 -20.340 4.786 -N9G N17 N NR5 0 24.962 -20.044 7.550 -N9G C18 C CH2 0 23.632 -20.591 7.267 -N9G C19 C CH2 0 22.701 -19.679 8.055 -N9G N22 N NSP 0 23.282 -16.506 9.369 -N9G C23 C CH1 0 23.291 -19.803 10.521 -N9G C25 C CH2 0 22.169 -19.436 11.434 -N9G O27 O O 0 26.009 -19.225 9.426 -N9G N28 N NRD6 0 25.741 -23.198 3.429 -N9G C29 C CR16 0 24.945 -24.120 2.869 -N9G H1 H H 0 26.797 -26.745 3.216 -N9G H2 H H 0 28.203 -25.171 4.201 -N9G H3 H H 0 28.319 -18.400 5.138 -N9G H4 H H 0 23.938 -19.847 12.547 -N9G H5 H H 0 23.925 -18.336 11.933 -N9G H6 H H 0 25.014 -28.677 1.108 -N9G H7 H H 0 23.605 -29.224 1.583 -N9G H8 H H 0 24.905 -29.544 2.429 -N9G H9 H H 0 23.422 -27.089 4.406 -N9G H10 H H 0 24.710 -27.994 4.586 -N9G H11 H H 0 23.334 -28.651 4.156 -N9G H12 H H 0 28.602 -22.796 4.472 -N9G H13 H H 0 25.845 -22.132 6.246 -N9G H14 H H 0 26.587 -18.177 6.670 -N9G H15 H H 0 23.568 -21.521 7.575 -N9G H16 H H 0 23.440 -20.553 6.304 -N9G H17 H H 0 22.357 -18.957 7.486 -N9G H18 H H 0 21.943 -20.184 8.419 -N9G H19 H H 0 23.449 -20.774 10.441 -N9G H20 H H 0 21.640 -18.649 11.217 -N9G H21 H H 0 21.656 -20.159 11.834 -N9G H22 H H 0 24.119 -23.839 2.533 +N9G C4 C1 C C 0 23.827 -25.067 1.116 +N9G C6 C2 C CR6 0 24.911 -24.285 1.832 +N9G C7 C3 C CR16 0 26.268 -24.403 1.566 +N9G C8 C4 C CR16 0 27.185 -23.624 2.219 +N9G C13 C5 C CR6 0 26.469 -20.508 7.103 +N9G C15 C6 C CR16 0 28.365 -19.326 6.229 +N9G C20 C7 C CT 0 24.266 -20.859 10.193 +N9G C21 C8 C CSP 0 23.799 -19.650 10.899 +N9G C24 C9 C CH2 0 25.028 -21.975 12.519 +N9G C26 C10 C CR5 0 25.577 -20.511 9.472 +N9G C1 C11 C CH3 0 21.410 -25.370 0.866 +N9G N2 N1 N NH0 0 22.629 -25.338 1.687 +N9G C3 C12 C CH3 0 22.454 -25.818 3.067 +N9G O5 O1 O O 0 24.104 -25.417 -0.031 +N9G C9 C13 C CR6 0 26.726 -22.678 3.140 +N9G N10 N2 N NH1 0 27.609 -21.825 3.813 +N9G C11 C14 C CR6 0 27.496 -21.043 4.976 +N9G C12 C15 C CR16 0 26.547 -21.305 5.964 +N9G C14 C16 C CR16 0 27.436 -19.514 7.236 +N9G N16 N3 N N20 0 28.426 -20.089 5.126 +N9G N17 N4 N NH0 0 25.490 -20.760 8.121 +N9G C18 C17 C CH2 0 24.232 -21.477 7.838 +N9G C19 C18 C CH2 0 23.319 -21.142 9.006 +N9G N22 N5 N NSP 0 23.435 -18.718 11.443 +N9G C23 C19 C CH1 0 24.506 -22.058 11.116 +N9G C25 C20 C CH2 0 23.636 -22.445 12.274 +N9G O27 O2 O O 0 26.542 -20.074 10.074 +N9G N28 N6 N N20 0 25.415 -22.487 3.333 +N9G C29 C21 C CR16 0 24.538 -23.259 2.691 +N9G H1 H1 H H 0 26.572 -25.072 0.977 +N9G H2 H2 H H 0 28.110 -23.745 2.078 +N9G H3 H3 H H 0 28.999 -18.635 6.329 +N9G H4 H4 H H 0 25.151 -21.091 12.910 +N9G H5 H5 H H 0 25.691 -22.632 12.797 +N9G H6 H6 H H 0 21.565 -24.923 0.015 +N9G H7 H7 H H 0 20.683 -24.915 1.331 +N9G H8 H8 H H 0 21.153 -26.295 0.697 +N9G H9 H9 H H 0 23.321 -25.909 3.500 +N9G H10 H10 H H 0 22.009 -26.686 3.066 +N9G H11 H11 H H 0 21.914 -25.181 3.569 +N9G H12 H12 H H 0 28.405 -21.764 3.428 +N9G H13 H13 H H 0 25.927 -21.997 5.838 +N9G H14 H14 H H 0 27.438 -18.938 7.996 +N9G H15 H15 H H 0 24.392 -22.449 7.781 +N9G H16 H16 H H 0 23.838 -21.170 6.988 +N9G H17 H17 H H 0 22.718 -21.895 9.204 +N9G H18 H18 H H 0 22.773 -20.352 8.798 +N9G H19 H19 H H 0 24.861 -22.828 10.606 +N9G H20 H20 H H 0 23.444 -23.391 12.401 +N9G H21 H21 H H 0 22.903 -21.850 12.512 +N9G H22 H22 H H 0 23.631 -23.122 2.870 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +N9G C4 C(C[6a]C[6a]2)(NCC)(O) +N9G C6 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CNO){1|C<3>,1|H<1>} +N9G C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>} +N9G C8 C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(H){2|C<3>} +N9G C13 C[6a](C[6a]C[6a]H)2(N[5]C[5]2){1|N<2>,1|N<3>,1|O<1>,2|C<4>,3|H<1>} +N9G C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|N<3>} +N9G C20 C[5](C[3]C[3]2H)(C[5]C[5]HH)(C[5]N[5]O)(CN){1|C<3>,6|H<1>} +N9G C21 C(C[5]C[3]C[5]2)(N) +N9G C24 C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<2>,1|C<3>,1|C<4>} +N9G C26 C[5](C[5]C[3]C[5]C)(N[5]C[6a]C[5])(O){2|C<3>,2|C<4>,5|H<1>} +N9G C1 C(NCC)(H)3 +N9G N2 N(CC[6a]O)(CH3)2 +N9G C3 C(NCC)(H)3 +N9G O5 O(CC[6a]N) +N9G C9 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[6a]H){1|C<3>,2|H<1>} +N9G N10 N(C[6a]C[6a]N[6a])2(H) +N9G C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[6a]H){1|C<3>,1|H<1>,1|N<3>} +N9G C12 C[6a](C[6a]C[6a]N[5])(C[6a]N[6a]N)(H){1|C<4>,1|H<1>,2|C<3>} +N9G C14 C[6a](C[6a]C[6a]N[5])(C[6a]N[6a]H)(H){1|C<4>,1|H<1>,2|C<3>} +N9G N16 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,2|H<1>} +N9G N17 N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O){1|C<2>,1|C<4>,2|C<3>,4|H<1>} +N9G C18 C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(H)2{1|C<2>,1|C<4>,1|O<1>,2|C<3>} +N9G C19 C[5](C[5]C[3]C[5]C)(C[5]N[5]HH)(H)2{1|C<3>,1|H<1>,1|O<1>,2|C<4>} +N9G N22 N(CC[5]) +N9G C23 C[3](C[3]C[3]HH)2(C[5]C[5]2C)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>} +N9G C25 C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<2>,1|C<3>,1|C<4>} +N9G O27 O(C[5]C[5]N[5]) +N9G N28 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|H<1>,2|C<3>} +N9G C29 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +N9G H1 H(C[6a]C[6a]2) +N9G H2 H(C[6a]C[6a]2) +N9G H3 H(C[6a]C[6a]N[6a]) +N9G H4 H(C[3]C[3]2H) +N9G H5 H(C[3]C[3]2H) +N9G H6 H(CHHN) +N9G H7 H(CHHN) +N9G H8 H(CHHN) +N9G H9 H(CHHN) +N9G H10 H(CHHN) +N9G H11 H(CHHN) +N9G H12 H(NC[6a]2) +N9G H13 H(C[6a]C[6a]2) +N9G H14 H(C[6a]C[6a]2) +N9G H15 H(C[5]C[5]N[5]H) +N9G H16 H(C[5]C[5]N[5]H) +N9G H17 H(C[5]C[5]2H) +N9G H18 H(C[5]C[5]2H) +N9G H19 H(C[3]C[3]2C[5]) +N9G H20 H(C[3]C[3]2H) +N9G H21 H(C[3]C[3]2H) +N9G H22 H(C[6a]C[6a]N[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -N9G C4 O5 DOUBLE n 1.230 0.0114 1.230 0.0114 -N9G C15 N16 DOUBLE y 1.343 0.0100 1.343 0.0100 -N9G C11 N16 SINGLE y 1.338 0.0100 1.338 0.0100 -N9G C15 C14 SINGLE y 1.383 0.0100 1.383 0.0100 -N9G N10 C11 SINGLE n 1.393 0.0130 1.393 0.0130 -N9G C9 N10 SINGLE n 1.383 0.0116 1.383 0.0116 -N9G C11 C12 DOUBLE y 1.394 0.0105 1.394 0.0105 -N9G C8 C9 DOUBLE y 1.397 0.0100 1.397 0.0100 -N9G C9 N28 SINGLE y 1.338 0.0100 1.338 0.0100 -N9G C7 C8 SINGLE y 1.375 0.0100 1.375 0.0100 -N9G N28 C29 DOUBLE y 1.335 0.0100 1.335 0.0100 -N9G C13 C14 DOUBLE y 1.387 0.0108 1.387 0.0108 -N9G C6 C7 DOUBLE y 1.385 0.0100 1.385 0.0100 -N9G C6 C29 SINGLE y 1.386 0.0100 1.386 0.0100 -N9G C4 C6 SINGLE n 1.497 0.0100 1.497 0.0100 -N9G C4 N2 SINGLE n 1.337 0.0100 1.337 0.0100 -N9G C13 C12 SINGLE y 1.387 0.0108 1.387 0.0108 -N9G C13 N17 SINGLE n 1.420 0.0100 1.420 0.0100 -N9G N17 C18 SINGLE n 1.468 0.0100 1.468 0.0100 -N9G C26 N17 SINGLE n 1.368 0.0200 1.368 0.0200 -N9G C18 C19 SINGLE n 1.524 0.0130 1.524 0.0130 -N9G C20 C19 SINGLE n 1.541 0.0144 1.541 0.0144 -N9G C1 N2 SINGLE n 1.456 0.0100 1.456 0.0100 -N9G N2 C3 SINGLE n 1.456 0.0100 1.456 0.0100 -N9G C26 O27 DOUBLE n 1.215 0.0125 1.215 0.0125 -N9G C20 C26 SINGLE n 1.523 0.0165 1.523 0.0165 -N9G C21 N22 TRIPLE n 1.149 0.0200 1.149 0.0200 -N9G C20 C21 SINGLE n 1.472 0.0100 1.472 0.0100 -N9G C20 C23 SINGLE n 1.513 0.0160 1.513 0.0160 -N9G C23 C25 SINGLE n 1.491 0.0125 1.491 0.0125 -N9G C24 C23 SINGLE n 1.491 0.0125 1.491 0.0125 -N9G C24 C25 SINGLE n 1.489 0.0102 1.489 0.0102 -N9G C7 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -N9G C8 H2 SINGLE n 1.082 0.0130 0.948 0.0187 -N9G C15 H3 SINGLE n 1.082 0.0130 0.944 0.0200 -N9G C24 H4 SINGLE n 1.089 0.0100 0.973 0.0113 -N9G C24 H5 SINGLE n 1.089 0.0100 0.973 0.0113 -N9G C1 H6 SINGLE n 1.089 0.0100 0.971 0.0181 -N9G C1 H7 SINGLE n 1.089 0.0100 0.971 0.0181 -N9G C1 H8 SINGLE n 1.089 0.0100 0.971 0.0181 -N9G C3 H9 SINGLE n 1.089 0.0100 0.971 0.0181 -N9G C3 H10 SINGLE n 1.089 0.0100 0.971 0.0181 -N9G C3 H11 SINGLE n 1.089 0.0100 0.971 0.0181 -N9G N10 H12 SINGLE n 1.016 0.0100 0.872 0.0200 -N9G C12 H13 SINGLE n 1.082 0.0130 0.943 0.0168 -N9G C14 H14 SINGLE n 1.082 0.0130 0.950 0.0100 -N9G C18 H15 SINGLE n 1.089 0.0100 0.982 0.0134 -N9G C18 H16 SINGLE n 1.089 0.0100 0.982 0.0134 -N9G C19 H17 SINGLE n 1.089 0.0100 0.981 0.0101 -N9G C19 H18 SINGLE n 1.089 0.0100 0.981 0.0101 -N9G C23 H19 SINGLE n 1.089 0.0100 0.987 0.0171 -N9G C25 H20 SINGLE n 1.089 0.0100 0.973 0.0113 -N9G C25 H21 SINGLE n 1.089 0.0100 0.973 0.0113 -N9G C29 H22 SINGLE n 1.082 0.0130 0.935 0.0100 +N9G C4 O5 DOUBLE n 1.228 0.0100 1.228 0.0100 +N9G C15 N16 DOUBLE y 1.342 0.0105 1.342 0.0105 +N9G C11 N16 SINGLE y 1.339 0.0100 1.339 0.0100 +N9G C15 C14 SINGLE y 1.383 0.0100 1.383 0.0100 +N9G N10 C11 SINGLE n 1.393 0.0135 1.393 0.0135 +N9G C9 N10 SINGLE n 1.378 0.0177 1.378 0.0177 +N9G C11 C12 DOUBLE y 1.391 0.0135 1.391 0.0135 +N9G C8 C9 DOUBLE y 1.397 0.0102 1.397 0.0102 +N9G C9 N28 SINGLE y 1.339 0.0100 1.339 0.0100 +N9G C7 C8 SINGLE y 1.369 0.0100 1.369 0.0100 +N9G N28 C29 DOUBLE y 1.334 0.0100 1.334 0.0100 +N9G C13 C14 DOUBLE y 1.389 0.0100 1.389 0.0100 +N9G C6 C7 DOUBLE y 1.385 0.0100 1.385 0.0100 +N9G C6 C29 SINGLE y 1.386 0.0100 1.386 0.0100 +N9G C4 C6 SINGLE n 1.505 0.0100 1.505 0.0100 +N9G C4 N2 SINGLE n 1.339 0.0100 1.339 0.0100 +N9G C13 C12 SINGLE y 1.388 0.0100 1.388 0.0100 +N9G C13 N17 SINGLE n 1.419 0.0100 1.419 0.0100 +N9G N17 C18 SINGLE n 1.468 0.0100 1.468 0.0100 +N9G C26 N17 SINGLE n 1.367 0.0100 1.367 0.0100 +N9G C18 C19 SINGLE n 1.524 0.0157 1.524 0.0157 +N9G C20 C19 SINGLE n 1.541 0.0140 1.541 0.0140 +N9G C1 N2 SINGLE n 1.459 0.0112 1.459 0.0112 +N9G N2 C3 SINGLE n 1.459 0.0112 1.459 0.0112 +N9G C26 O27 DOUBLE n 1.216 0.0122 1.216 0.0122 +N9G C20 C26 SINGLE n 1.526 0.0169 1.526 0.0169 +N9G C21 N22 TRIPLE n 1.139 0.0100 1.139 0.0100 +N9G C20 C21 SINGLE n 1.473 0.0100 1.473 0.0100 +N9G C20 C23 SINGLE n 1.510 0.0148 1.510 0.0148 +N9G C23 C25 SINGLE n 1.492 0.0200 1.492 0.0200 +N9G C24 C23 SINGLE n 1.492 0.0200 1.492 0.0200 +N9G C24 C25 SINGLE n 1.488 0.0109 1.488 0.0109 +N9G C7 H1 SINGLE n 1.085 0.0150 0.942 0.0169 +N9G C8 H2 SINGLE n 1.085 0.0150 0.944 0.0160 +N9G C15 H3 SINGLE n 1.085 0.0150 0.943 0.0200 +N9G C24 H4 SINGLE n 1.092 0.0100 0.974 0.0110 +N9G C24 H5 SINGLE n 1.092 0.0100 0.974 0.0110 +N9G C1 H6 SINGLE n 1.092 0.0100 0.973 0.0189 +N9G C1 H7 SINGLE n 1.092 0.0100 0.973 0.0189 +N9G C1 H8 SINGLE n 1.092 0.0100 0.973 0.0189 +N9G C3 H9 SINGLE n 1.092 0.0100 0.973 0.0189 +N9G C3 H10 SINGLE n 1.092 0.0100 0.973 0.0189 +N9G C3 H11 SINGLE n 1.092 0.0100 0.973 0.0189 +N9G N10 H12 SINGLE n 1.013 0.0120 0.883 0.0200 +N9G C12 H13 SINGLE n 1.085 0.0150 0.943 0.0186 +N9G C14 H14 SINGLE n 1.085 0.0150 0.956 0.0144 +N9G C18 H15 SINGLE n 1.092 0.0100 0.986 0.0111 +N9G C18 H16 SINGLE n 1.092 0.0100 0.986 0.0111 +N9G C19 H17 SINGLE n 1.092 0.0100 0.982 0.0171 +N9G C19 H18 SINGLE n 1.092 0.0100 0.982 0.0171 +N9G C23 H19 SINGLE n 1.092 0.0100 0.989 0.0171 +N9G C25 H20 SINGLE n 1.092 0.0100 0.974 0.0110 +N9G C25 H21 SINGLE n 1.092 0.0100 0.974 0.0110 +N9G C29 H22 SINGLE n 1.085 0.0150 0.935 0.0108 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -143,102 +200,103 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -N9G O5 C4 C6 120.255 1.50 -N9G O5 C4 N2 121.839 1.50 -N9G C6 C4 N2 117.906 1.50 -N9G C7 C6 C29 117.855 1.50 -N9G C7 C6 C4 120.856 2.89 -N9G C29 C6 C4 121.289 2.73 -N9G C8 C7 C6 120.689 1.50 -N9G C8 C7 H1 119.418 1.50 -N9G C6 C7 H1 119.893 1.50 -N9G C9 C8 C7 118.642 1.50 -N9G C9 C8 H2 120.467 1.50 -N9G C7 C8 H2 120.890 1.50 -N9G C14 C13 C12 120.254 1.50 -N9G C14 C13 N17 119.873 1.67 -N9G C12 C13 N17 119.873 1.67 -N9G N16 C15 C14 122.548 1.50 -N9G N16 C15 H3 118.708 1.50 -N9G C14 C15 H3 118.743 1.50 -N9G C19 C20 C26 104.009 1.83 -N9G C19 C20 C21 111.690 2.21 -N9G C19 C20 C23 113.540 2.72 -N9G C26 C20 C21 111.185 2.75 -N9G C26 C20 C23 110.535 3.00 -N9G C21 C20 C23 109.471 3.00 -N9G N22 C21 C20 177.846 1.50 -N9G C23 C24 C25 59.995 1.50 -N9G C23 C24 H4 117.655 1.50 -N9G C23 C24 H5 117.655 1.50 -N9G C25 C24 H4 118.191 1.50 -N9G C25 C24 H5 118.191 1.50 -N9G H4 C24 H5 113.567 2.32 -N9G N17 C26 O27 125.411 1.50 -N9G N17 C26 C20 108.192 1.71 -N9G O27 C26 C20 126.397 1.96 -N9G N2 C1 H6 109.764 1.77 -N9G N2 C1 H7 109.764 1.77 -N9G N2 C1 H8 109.764 1.77 -N9G H6 C1 H7 109.408 1.50 -N9G H6 C1 H8 109.408 1.50 -N9G H7 C1 H8 109.408 1.50 -N9G C4 N2 C1 121.971 2.84 -N9G C4 N2 C3 121.971 2.84 -N9G C1 N2 C3 116.057 1.50 -N9G N2 C3 H9 109.764 1.77 -N9G N2 C3 H10 109.764 1.77 -N9G N2 C3 H11 109.764 1.77 -N9G H9 C3 H10 109.408 1.50 -N9G H9 C3 H11 109.408 1.50 -N9G H10 C3 H11 109.408 1.50 -N9G N10 C9 C8 120.731 3.00 -N9G N10 C9 N28 117.170 3.00 -N9G C8 C9 N28 122.098 1.50 -N9G C11 N10 C9 128.345 3.00 -N9G C11 N10 H12 115.828 1.76 -N9G C9 N10 H12 115.828 1.76 -N9G N16 C11 N10 117.309 3.00 -N9G N16 C11 C12 121.759 1.50 -N9G N10 C11 C12 120.931 2.89 -N9G C11 C12 C13 119.669 1.50 -N9G C11 C12 H13 120.513 1.50 -N9G C13 C12 H13 119.818 1.50 -N9G C15 C14 C13 119.369 1.50 -N9G C15 C14 H14 120.440 1.50 -N9G C13 C14 H14 120.192 1.50 -N9G C15 N16 C11 116.401 1.50 -N9G C13 N17 C18 122.072 1.90 -N9G C13 N17 C26 125.465 2.22 -N9G C18 N17 C26 112.463 2.00 -N9G N17 C18 C19 103.852 1.50 -N9G N17 C18 H15 110.330 1.50 -N9G N17 C18 H16 110.330 1.50 -N9G C19 C18 H15 111.145 1.50 -N9G C19 C18 H16 111.145 1.50 -N9G H15 C18 H16 109.052 1.50 -N9G C18 C19 C20 104.443 2.26 -N9G C18 C19 H17 110.805 1.50 -N9G C18 C19 H18 110.805 1.50 -N9G C20 C19 H17 110.324 1.50 -N9G C20 C19 H18 110.324 1.50 -N9G H17 C19 H18 108.877 1.50 -N9G C20 C23 C25 122.879 2.76 -N9G C20 C23 C24 122.879 2.76 -N9G C20 C23 H19 113.063 3.00 -N9G C25 C23 C24 59.953 1.50 -N9G C25 C23 H19 115.705 2.88 -N9G C24 C23 H19 115.705 2.88 -N9G C23 C25 C24 59.995 1.50 -N9G C23 C25 H20 117.655 1.50 -N9G C23 C25 H21 117.655 1.50 -N9G C24 C25 H20 118.191 1.50 -N9G C24 C25 H21 118.191 1.50 -N9G H20 C25 H21 113.567 2.32 -N9G C9 N28 C29 117.697 1.50 -N9G N28 C29 C6 123.018 1.50 -N9G N28 C29 H22 118.088 1.50 -N9G C6 C29 H22 118.894 1.50 +N9G O5 C4 C6 118.705 2.35 +N9G O5 C4 N2 122.776 1.50 +N9G C6 C4 N2 118.519 1.50 +N9G C7 C6 C29 117.809 1.50 +N9G C7 C6 C4 125.135 1.50 +N9G C29 C6 C4 117.056 1.50 +N9G C8 C7 C6 120.632 1.50 +N9G C8 C7 H1 119.388 1.50 +N9G C6 C7 H1 119.980 1.50 +N9G C9 C8 C7 118.592 1.50 +N9G C9 C8 H2 120.550 1.50 +N9G C7 C8 H2 120.858 1.50 +N9G C14 C13 C12 120.253 1.79 +N9G C14 C13 N17 119.873 2.40 +N9G C12 C13 N17 119.873 2.40 +N9G N16 C15 C14 122.559 1.50 +N9G N16 C15 H3 118.693 1.50 +N9G C14 C15 H3 118.748 1.67 +N9G C19 C20 C26 103.889 3.00 +N9G C19 C20 C21 109.911 1.50 +N9G C19 C20 C23 113.349 3.00 +N9G C26 C20 C21 110.789 3.00 +N9G C26 C20 C23 110.766 3.00 +N9G C21 C20 C23 109.471 3.00 +N9G N22 C21 C20 180.000 3.00 +N9G C23 C24 C25 60.039 1.50 +N9G C23 C24 H4 117.767 1.50 +N9G C23 C24 H5 117.767 1.50 +N9G C25 C24 H4 117.959 1.50 +N9G C25 C24 H5 117.959 1.50 +N9G H4 C24 H5 114.045 3.00 +N9G N17 C26 O27 126.470 1.50 +N9G N17 C26 C20 107.727 2.80 +N9G O27 C26 C20 125.803 3.00 +N9G N2 C1 H6 109.617 1.70 +N9G N2 C1 H7 109.617 1.70 +N9G N2 C1 H8 109.617 1.70 +N9G H6 C1 H7 109.430 1.62 +N9G H6 C1 H8 109.430 1.62 +N9G H7 C1 H8 109.430 1.62 +N9G C4 N2 C1 121.932 3.00 +N9G C4 N2 C3 121.932 3.00 +N9G C1 N2 C3 116.136 1.50 +N9G N2 C3 H9 109.617 1.70 +N9G N2 C3 H10 109.617 1.70 +N9G N2 C3 H11 109.617 1.70 +N9G H9 C3 H10 109.430 1.62 +N9G H9 C3 H11 109.430 1.62 +N9G H10 C3 H11 109.430 1.62 +N9G N10 C9 C8 121.325 3.00 +N9G N10 C9 N28 116.610 3.00 +N9G C8 C9 N28 122.066 1.50 +N9G C11 N10 C9 128.923 3.00 +N9G C11 N10 H12 115.539 3.00 +N9G C9 N10 H12 115.539 3.00 +N9G N16 C11 N10 116.774 3.00 +N9G N16 C11 C12 121.799 1.50 +N9G N10 C11 C12 121.426 3.00 +N9G C11 C12 C13 119.662 1.50 +N9G C11 C12 H13 120.531 1.50 +N9G C13 C12 H13 119.807 1.50 +N9G C15 C14 C13 119.229 1.50 +N9G C15 C14 H14 120.471 1.50 +N9G C13 C14 H14 120.300 1.50 +N9G C15 N16 C11 116.497 1.50 +N9G C13 N17 C18 121.865 1.50 +N9G C13 N17 C26 124.743 3.00 +N9G C18 N17 C26 113.392 3.00 +N9G N17 C18 C19 103.703 1.50 +N9G N17 C18 H15 110.681 1.50 +N9G N17 C18 H16 110.681 1.50 +N9G C19 C18 H15 111.122 1.50 +N9G C19 C18 H16 111.122 1.50 +N9G H15 C18 H16 108.858 1.50 +N9G C18 C19 C20 104.595 3.00 +N9G C18 C19 H17 110.780 1.50 +N9G C18 C19 H18 110.780 1.50 +N9G C20 C19 H17 110.460 1.50 +N9G C20 C19 H18 110.460 1.50 +N9G H17 C19 H18 108.849 1.50 +N9G C20 C23 C25 122.310 3.00 +N9G C20 C23 C24 122.310 3.00 +N9G C20 C23 H19 113.275 3.00 +N9G C25 C23 C24 59.875 1.50 +N9G C25 C23 H19 115.408 3.00 +N9G C24 C23 H19 115.408 3.00 +N9G C23 C25 C24 60.039 1.50 +N9G C23 C25 H20 117.767 1.50 +N9G C23 C25 H21 117.767 1.50 +N9G C24 C25 H20 117.959 1.50 +N9G C24 C25 H21 117.959 1.50 +N9G H20 C25 H21 114.045 3.00 +N9G C9 N28 C29 117.901 2.11 +N9G N28 C29 C6 123.000 1.50 +N9G N28 C29 H22 118.103 1.50 +N9G C6 C29 H22 118.897 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -249,33 +307,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -N9G sp2_sp2_15 O5 C4 C6 C7 0.000 5.0 2 -N9G const_37 C11 C12 C13 C14 0.000 10.0 2 -N9G sp2_sp3_9 C4 N2 C1 H8 -120.000 10.0 6 -N9G sp2_sp3_15 C4 N2 C3 H11 -120.000 10.0 6 -N9G sp2_sp2_11 N28 C9 N10 C11 0.000 5.0 2 -N9G const_32 H22 C29 N28 C9 180.000 10.0 2 -N9G sp2_sp2_9 C8 C9 N10 C11 180.000 5.0 2 -N9G const_15 N10 C11 C12 C13 180.000 10.0 2 -N9G const_12 N10 C11 N16 C15 180.000 10.0 2 -N9G const_21 C6 C7 C8 C9 0.000 10.0 2 -N9G const_36 H22 C29 C6 C4 0.000 10.0 2 -N9G sp2_sp3_4 C13 N17 C18 C19 180.000 10.0 6 -N9G sp3_sp3_10 N17 C18 C19 C20 -60.000 10.0 3 -N9G sp3_sp3_29 C20 C23 C25 H20 60.000 10.0 3 -N9G sp2_sp2_5 C12 C11 N10 C9 180.000 5.0 2 -N9G const_23 H1 C7 C8 C9 180.000 10.0 2 -N9G const_28 H2 C8 C9 N10 0.000 10.0 2 -N9G const_39 H13 C12 C13 C14 180.000 10.0 2 -N9G const_sp2_sp2_1 C12 C13 C14 C15 0.000 5.0 2 -N9G sp2_sp2_23 C12 C13 N17 C18 0.000 5.0 2 -N9G const_sp2_sp2_5 C13 C14 C15 N16 0.000 5.0 2 -N9G const_sp2_sp2_9 C14 C15 N16 C11 0.000 5.0 2 -N9G sp3_sp3_2 C18 C19 C20 C21 180.000 10.0 3 -N9G sp3_sp3_47 C23 C24 C25 H20 -60.000 10.0 3 -N9G sp3_sp3_37 C19 C20 C23 C24 180.000 10.0 3 -N9G sp3_sp3_23 C20 C23 C24 H4 60.000 10.0 3 -N9G sp2_sp2_4 O27 C26 N17 C13 0.000 5.0 2 +N9G sp2_sp2_1 O5 C4 C6 C7 0.000 5.0 2 +N9G sp2_sp2_2 O5 C4 N2 C1 0.000 5.0 2 +N9G sp2_sp3_1 C4 N2 C1 H6 0.000 20.0 6 +N9G sp2_sp3_2 C4 N2 C3 H9 0.000 20.0 6 +N9G sp2_sp2_3 C8 C9 N10 C11 180.000 5.0 2 +N9G const_0 N10 C9 N28 C29 180.000 0.0 1 +N9G sp2_sp2_4 N16 C11 N10 C9 0.000 5.0 2 +N9G const_1 N10 C11 C12 C13 180.000 0.0 1 +N9G const_2 N10 C11 N16 C15 180.000 0.0 1 +N9G const_3 C4 C6 C7 C8 180.000 0.0 1 +N9G const_4 N28 C29 C6 C4 180.000 0.0 1 +N9G sp2_sp3_3 C13 N17 C18 C19 180.000 20.0 6 +N9G sp3_sp3_1 N17 C18 C19 C20 -60.000 10.0 3 +N9G sp3_sp3_2 C20 C23 C25 C24 -60.000 10.0 3 +N9G const_5 C6 C29 N28 C9 0.000 0.0 1 +N9G const_6 C6 C7 C8 C9 0.000 0.0 1 +N9G const_7 C7 C8 C9 N10 180.000 0.0 1 +N9G const_8 C11 C12 C13 C14 0.000 0.0 1 +N9G const_9 C12 C13 C14 C15 0.000 0.0 1 +N9G sp2_sp2_5 C14 C13 N17 C18 180.000 5.0 2 +N9G const_10 C13 C14 C15 N16 0.000 0.0 1 +N9G const_11 C14 C15 N16 C11 0.000 0.0 1 +N9G sp3_sp3_3 C18 C19 C20 C21 180.000 10.0 3 +N9G sp3_sp3_4 C21 C20 C23 C25 60.000 10.0 3 +N9G sp2_sp3_4 O27 C26 C20 C21 -60.000 20.0 6 +N9G sp3_sp3_5 C20 C23 C24 C25 -60.000 10.0 3 +N9G sp2_sp2_6 O27 C26 N17 C13 0.000 5.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -284,74 +343,103 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -N9G chir_1 C20 C26 C21 C23 positive -N9G chir_2 C23 C20 C25 C24 both +N9G chir_1 C20 C26 C21 C23 positive +N9G chir_2 C23 C20 C25 C24 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -N9G plan-1 C29 0.020 -N9G plan-1 C4 0.020 -N9G plan-1 C6 0.020 -N9G plan-1 C7 0.020 -N9G plan-1 C8 0.020 -N9G plan-1 C9 0.020 -N9G plan-1 H1 0.020 -N9G plan-1 H2 0.020 -N9G plan-1 H22 0.020 -N9G plan-1 N10 0.020 -N9G plan-1 N28 0.020 -N9G plan-2 C11 0.020 -N9G plan-2 C12 0.020 -N9G plan-2 C13 0.020 -N9G plan-2 C14 0.020 -N9G plan-2 C15 0.020 -N9G plan-2 H13 0.020 -N9G plan-2 H14 0.020 -N9G plan-2 H3 0.020 -N9G plan-2 N10 0.020 -N9G plan-2 N16 0.020 -N9G plan-2 N17 0.020 -N9G plan-3 C4 0.020 -N9G plan-3 C6 0.020 -N9G plan-3 N2 0.020 -N9G plan-3 O5 0.020 -N9G plan-4 C20 0.020 -N9G plan-4 C26 0.020 -N9G plan-4 N17 0.020 -N9G plan-4 O27 0.020 -N9G plan-5 C1 0.020 -N9G plan-5 C3 0.020 -N9G plan-5 C4 0.020 -N9G plan-5 N2 0.020 -N9G plan-6 C11 0.020 -N9G plan-6 C9 0.020 -N9G plan-6 H12 0.020 -N9G plan-6 N10 0.020 -N9G plan-7 C13 0.020 -N9G plan-7 C18 0.020 -N9G plan-7 C26 0.020 -N9G plan-7 N17 0.020 +N9G plan-1 C29 0.020 +N9G plan-1 C4 0.020 +N9G plan-1 C6 0.020 +N9G plan-1 C7 0.020 +N9G plan-1 C8 0.020 +N9G plan-1 C9 0.020 +N9G plan-1 H1 0.020 +N9G plan-1 H2 0.020 +N9G plan-1 H22 0.020 +N9G plan-1 N10 0.020 +N9G plan-1 N28 0.020 +N9G plan-2 C11 0.020 +N9G plan-2 C12 0.020 +N9G plan-2 C13 0.020 +N9G plan-2 C14 0.020 +N9G plan-2 C15 0.020 +N9G plan-2 H13 0.020 +N9G plan-2 H14 0.020 +N9G plan-2 H3 0.020 +N9G plan-2 N10 0.020 +N9G plan-2 N16 0.020 +N9G plan-2 N17 0.020 +N9G plan-3 C4 0.020 +N9G plan-3 C6 0.020 +N9G plan-3 N2 0.020 +N9G plan-3 O5 0.020 +N9G plan-4 C20 0.020 +N9G plan-4 C26 0.020 +N9G plan-4 N17 0.020 +N9G plan-4 O27 0.020 +N9G plan-5 C1 0.020 +N9G plan-5 C3 0.020 +N9G plan-5 C4 0.020 +N9G plan-5 N2 0.020 +N9G plan-6 C11 0.020 +N9G plan-6 C9 0.020 +N9G plan-6 H12 0.020 +N9G plan-6 N10 0.020 +N9G plan-7 C13 0.020 +N9G plan-7 C18 0.020 +N9G plan-7 C26 0.020 +N9G plan-7 N17 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +N9G ring-1 C6 YES +N9G ring-1 C7 YES +N9G ring-1 C8 YES +N9G ring-1 C9 YES +N9G ring-1 N28 YES +N9G ring-1 C29 YES +N9G ring-2 C13 YES +N9G ring-2 C15 YES +N9G ring-2 C11 YES +N9G ring-2 C12 YES +N9G ring-2 C14 YES +N9G ring-2 N16 YES +N9G ring-3 C20 NO +N9G ring-3 C26 NO +N9G ring-3 N17 NO +N9G ring-3 C18 NO +N9G ring-3 C19 NO +N9G ring-4 C24 NO +N9G ring-4 C23 NO +N9G ring-4 C25 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -N9G SMILES ACDLabs 12.01 C(N(C)C)(c1ccc(nc1)Nc4cc(N3C(C(C2CC2)(C#N)CC3)=O)ccn4)=O -N9G InChI InChI 1.03 InChI=1S/C21H22N6O2/c1-26(2)19(28)14-3-6-17(24-12-14)25-18-11-16(7-9-23-18)27-10-8-21(13-22,20(27)29)15-4-5-15/h3,6-7,9,11-12,15H,4-5,8,10H2,1-2H3,(H,23,24,25)/t21-/m1/s1 -N9G InChIKey InChI 1.03 CFHPNFDEUWSEIR-OAQYLSRUSA-N -N9G SMILES_CANONICAL CACTVS 3.385 CN(C)C(=O)c1ccc(Nc2cc(ccn2)N3CC[C@@](C#N)(C4CC4)C3=O)nc1 -N9G SMILES CACTVS 3.385 CN(C)C(=O)c1ccc(Nc2cc(ccn2)N3CC[C](C#N)(C4CC4)C3=O)nc1 -N9G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CN(C)C(=O)c1ccc(nc1)Nc2cc(ccn2)N3CC[C@@](C3=O)(C#N)C4CC4 -N9G SMILES "OpenEye OEToolkits" 2.0.7 CN(C)C(=O)c1ccc(nc1)Nc2cc(ccn2)N3CCC(C3=O)(C#N)C4CC4 +N9G SMILES ACDLabs 12.01 "C(N(C)C)(c1ccc(nc1)Nc4cc(N3C(C(C2CC2)(C#N)CC3)=O)ccn4)=O" +N9G InChI InChI 1.03 "InChI=1S/C21H22N6O2/c1-26(2)19(28)14-3-6-17(24-12-14)25-18-11-16(7-9-23-18)27-10-8-21(13-22,20(27)29)15-4-5-15/h3,6-7,9,11-12,15H,4-5,8,10H2,1-2H3,(H,23,24,25)/t21-/m1/s1" +N9G InChIKey InChI 1.03 CFHPNFDEUWSEIR-OAQYLSRUSA-N +N9G SMILES_CANONICAL CACTVS 3.385 "CN(C)C(=O)c1ccc(Nc2cc(ccn2)N3CC[C@@](C#N)(C4CC4)C3=O)nc1" +N9G SMILES CACTVS 3.385 "CN(C)C(=O)c1ccc(Nc2cc(ccn2)N3CC[C](C#N)(C4CC4)C3=O)nc1" +N9G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)C(=O)c1ccc(nc1)Nc2cc(ccn2)N3CC[C@@](C3=O)(C#N)C4CC4" +N9G SMILES "OpenEye OEToolkits" 2.0.7 "CN(C)C(=O)c1ccc(nc1)Nc2cc(ccn2)N3CCC(C3=O)(C#N)C4CC4" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -N9G acedrg 243 "dictionary generator" -N9G acedrg_database 11 "data source" -N9G rdkit 2017.03.2 "Chemoinformatics tool" -N9G refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +N9G acedrg 326 "dictionary generator" +N9G acedrg_database 12 "data source" +N9G rdkit 2023.03.3 "Chemoinformatics tool" +N9G servalcat 0.4.120 'optimization tool' diff --git a/n/NDR.cif b/n/NDR.cif index d09114de1..8f5b6638c 100644 --- a/n/NDR.cif +++ b/n/NDR.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,128 +7,183 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NDR NDR (14beta,17alpha)-17-ethynyl-17-hydroxyestr-4-en-3-one NON-POLYMER 48 22 . -# +NDR NDR "(14beta,17alpha)-17-ethynyl-17-hydroxyestr-4-en-3-one" NON-POLYMER 48 22 . + data_comp_NDR -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NDR O22 O O 0 13.803 27.577 2.972 -NDR C21 C CR6 0 13.243 26.850 3.784 -NDR C20 C CH2 0 11.761 26.636 3.765 -NDR C19 C CR16 0 13.983 26.145 4.824 -NDR C17 C CR66 0 13.402 25.349 5.737 -NDR C15 C CH2 0 14.207 24.401 6.579 -NDR C14 C CH1 0 11.898 25.333 5.969 -NDR C18 C CH2 0 11.187 26.425 5.149 -NDR C8 C CH1 0 11.582 25.408 7.481 -NDR C3 C CH1 0 12.345 24.333 8.279 -NDR C9 C CH2 0 13.845 24.490 8.058 -NDR C13 C CH2 0 10.075 25.382 7.782 -NDR C6 C CH2 0 9.731 25.395 9.280 -NDR C2 C CT 0 10.467 24.300 10.057 -NDR C1 C CH1 0 11.973 24.443 9.755 -NDR C7 C CH3 0 9.882 22.927 9.661 -NDR C5 C CT 0 10.472 24.396 11.626 -NDR O12 O OH1 0 9.343 23.775 12.259 -NDR C10 C CH2 0 11.752 23.611 12.031 -NDR C4 C CH2 0 12.649 23.525 10.774 -NDR C11 C CSP 0 10.557 25.787 12.125 -NDR C16 C CSP 0 10.621 26.905 12.463 -NDR H201 H H 0 11.332 27.410 3.357 -NDR H202 H H 0 11.559 25.858 3.215 -NDR H19 H H 0 14.919 26.259 4.856 -NDR H151 H H 0 14.054 23.494 6.270 -NDR H152 H H 0 15.152 24.595 6.473 -NDR H23 H H 0 11.576 24.467 5.642 -NDR H181 H H 0 10.250 26.191 5.060 -NDR H182 H H 0 11.235 27.263 5.636 -NDR H24 H H 0 11.913 26.276 7.794 -NDR H25 H H 0 12.075 23.448 7.944 -NDR H91 H H 0 14.134 25.357 8.410 -NDR H92 H H 0 14.322 23.789 8.547 -NDR H131 H H 0 9.687 24.593 7.373 -NDR H132 H H 0 9.660 26.156 7.371 -NDR H61 H H 0 8.771 25.275 9.388 -NDR H62 H H 0 9.963 26.268 9.642 -NDR H26 H H 0 12.227 25.360 10.009 -NDR H71 H H 0 10.259 22.220 10.215 -NDR H72 H H 0 10.078 22.734 8.732 -NDR H73 H H 0 8.915 22.940 9.781 -NDR H12 H H 0 8.630 24.154 11.992 -NDR H101 H H 0 11.516 22.707 12.342 -NDR H102 H H 0 12.228 24.073 12.759 -NDR H41 H H 0 13.556 23.833 10.971 -NDR H42 H H 0 12.692 22.607 10.439 -NDR H16 H H 0 10.559 27.818 12.737 +NDR O22 O22 O O 0 -4.756 4.069 1.733 +NDR C21 C21 C CR6 0 -3.875 3.229 1.601 +NDR C20 C20 C CH2 0 -2.803 3.052 2.629 +NDR C19 C19 C CR16 0 -3.836 2.335 0.439 +NDR C17 C17 C CR66 0 -2.866 1.427 0.218 +NDR C15 C15 C CH2 0 -2.957 0.503 -0.975 +NDR C14 C14 C CH1 0 -1.678 1.250 1.159 +NDR C18 C18 C CH2 0 -1.506 2.524 2.040 +NDR C8 C8 C CH1 0 -0.348 0.779 0.463 +NDR C3 C3 C CH1 0 -0.579 -0.298 -0.633 +NDR C9 C9 C CH2 0 -1.628 0.169 -1.646 +NDR C13 C13 C CH2 0 0.770 0.357 1.450 +NDR C6 C6 C CH2 0 2.074 -0.146 0.795 +NDR C2 C2 C CT 0 1.868 -1.222 -0.289 +NDR C1 C1 C CH1 0 0.793 -0.692 -1.286 +NDR C7 C7 C CH3 0 1.527 -2.575 0.421 +NDR C5 C5 C CT 0 3.065 -1.498 -1.283 +NDR O12 O12 O OH1 0 3.978 -2.516 -0.846 +NDR C10 C10 C CH2 0 2.381 -1.965 -2.612 +NDR C4 C4 C CH2 0 0.885 -1.638 -2.500 +NDR C11 C11 C CSP 0 3.876 -0.292 -1.579 +NDR C16 C16 C CSP 0 4.521 0.664 -1.814 +NDR H201 H201 H H 0 -3.120 2.431 3.315 +NDR H202 H202 H H 0 -2.633 3.912 3.063 +NDR H19 H19 H H 0 -4.537 2.409 -0.178 +NDR H151 H151 H H 0 -3.541 0.906 -1.642 +NDR H152 H152 H H 0 -3.378 -0.326 -0.687 +NDR H23 H23 H H 0 -1.934 0.526 1.771 +NDR H181 H181 H H 0 -0.901 2.331 2.770 +NDR H182 H182 H H 0 -1.101 3.225 1.509 +NDR H24 H24 H H 0 0.019 1.574 0.004 +NDR H25 H25 H H 0 -0.938 -1.093 -0.181 +NDR H91 H91 H H 0 -1.299 0.955 -2.118 +NDR H92 H92 H H 0 -1.781 -0.532 -2.302 +NDR H131 H131 H H 0 0.422 -0.339 2.038 +NDR H132 H132 H H 0 0.997 1.120 2.011 +NDR H61 H61 H H 0 2.660 -0.494 1.491 +NDR H62 H62 H H 0 2.526 0.622 0.405 +NDR H26 H26 H H 0 1.141 0.163 -1.626 +NDR H71 H71 H H 0 1.476 -3.306 -0.221 +NDR H72 H72 H H 0 0.671 -2.514 0.881 +NDR H73 H73 H H 0 2.217 -2.789 1.079 +NDR H12 H12 H H 0 4.603 -2.650 -1.407 +NDR H101 H101 H H 0 2.506 -2.931 -2.735 +NDR H102 H102 H H 0 2.771 -1.503 -3.386 +NDR H41 H41 H H 0 0.564 -1.196 -3.313 +NDR H42 H42 H H 0 0.354 -2.449 -2.360 +NDR H16 H16 H H 0 5.043 1.438 -2.004 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NDR O22 O(C[6]C[6]2) +NDR C21 C[6](C[6]C[6,6]H)(C[6]C[6]HH)(O){2|C<4>,2|H<1>} +NDR C20 C[6](C[6]C[6,6]HH)(C[6]C[6]O)(H)2{1|C<3>,1|C<4>,2|H<1>} +NDR C19 C[6](C[6,6]C[6,6]C[6])(C[6]C[6]O)(H){3|C<4>,5|H<1>} +NDR C17 C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(C[6]C[6]H){1|O<1>,3|C<4>,5|H<1>} +NDR C15 C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6]HH)(H)2{1|C<3>,3|C<4>,3|H<1>} +NDR C14 C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2)(C[6]C[6]HH)(H){1|C<3>,3|C<4>,8|H<1>} +NDR C18 C[6](C[6,6]C[6,6]2H)(C[6]C[6]HH)(H)2{1|C<3>,1|H<1>,1|O<1>,3|C<4>} +NDR C8 C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(H){1|C<3>,4|C<4>,7|H<1>} +NDR C3 C[6,6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(H){1|C<3>,5|C<4>,7|H<1>} +NDR C9 C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6,6]HH)(H)2{1|C<3>,2|H<1>,4|C<4>} +NDR C13 C[6](C[6,6]C[6,6]2H)(C[6]C[5,6]HH)(H)2{1|C<3>,2|H<1>,5|C<4>} +NDR C6 C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6,6]HH)(H)2{1|C<2>,1|O<2>,2|H<1>,4|C<4>} +NDR C2 C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>} +NDR C1 C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<2>,1|O<2>,3|C<4>,7|H<1>} +NDR C7 C(C[5,6]C[5,6]C[5]C[6])(H)3 +NDR C5 C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OH){2|C<4>,5|H<1>} +NDR O12 O(C[5]C[5,6]C[5]C)(H) +NDR C10 C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>} +NDR C4 C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(H)2{1|C<2>,1|H<1>,1|O<2>,4|C<4>} +NDR C11 C(C[5]C[5,6]C[5]O)(CH) +NDR C16 C(CC[5])(H) +NDR H201 H(C[6]C[6]2H) +NDR H202 H(C[6]C[6]2H) +NDR H19 H(C[6]C[6,6]C[6]) +NDR H151 H(C[6]C[6,6]C[6]H) +NDR H152 H(C[6]C[6,6]C[6]H) +NDR H23 H(C[6,6]C[6,6]2C[6]) +NDR H181 H(C[6]C[6,6]C[6]H) +NDR H182 H(C[6]C[6,6]C[6]H) +NDR H24 H(C[6,6]C[6,6]2C[6]) +NDR H25 H(C[6,6]C[5,6]C[6,6]C[6]) +NDR H91 H(C[6]C[6,6]C[6]H) +NDR H92 H(C[6]C[6,6]C[6]H) +NDR H131 H(C[6]C[6,6]C[6]H) +NDR H132 H(C[6]C[6,6]C[6]H) +NDR H61 H(C[6]C[5,6]C[6]H) +NDR H62 H(C[6]C[5,6]C[6]H) +NDR H26 H(C[5,6]C[5,6]C[6,6]C[5]) +NDR H71 H(CC[5,6]HH) +NDR H72 H(CC[5,6]HH) +NDR H73 H(CC[5,6]HH) +NDR H12 H(OC[5]) +NDR H101 H(C[5]C[5]2H) +NDR H102 H(C[5]C[5]2H) +NDR H41 H(C[5]C[5,6]C[5]H) +NDR H42 H(C[5]C[5,6]C[5]H) +NDR H16 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NDR O22 C21 DOUBLE n 1.225 0.0100 1.225 0.0100 -NDR C21 C20 SINGLE n 1.496 0.0100 1.496 0.0100 -NDR C21 C19 SINGLE n 1.458 0.0100 1.458 0.0100 -NDR C20 C18 SINGLE n 1.503 0.0200 1.503 0.0200 -NDR C19 C17 DOUBLE n 1.341 0.0100 1.341 0.0100 -NDR C17 C15 SINGLE n 1.499 0.0100 1.499 0.0100 -NDR C17 C14 SINGLE n 1.516 0.0100 1.516 0.0100 -NDR C15 C9 SINGLE n 1.524 0.0116 1.524 0.0116 -NDR C14 C18 SINGLE n 1.532 0.0114 1.532 0.0114 -NDR C14 C8 SINGLE n 1.541 0.0100 1.541 0.0100 -NDR C8 C3 SINGLE n 1.537 0.0100 1.537 0.0100 -NDR C8 C13 SINGLE n 1.532 0.0100 1.532 0.0100 -NDR C3 C9 SINGLE n 1.524 0.0100 1.524 0.0100 -NDR C3 C1 SINGLE n 1.522 0.0100 1.522 0.0100 -NDR C13 C6 SINGLE n 1.534 0.0100 1.534 0.0100 -NDR C6 C2 SINGLE n 1.524 0.0100 1.524 0.0100 -NDR C2 C1 SINGLE n 1.536 0.0100 1.536 0.0100 -NDR C2 C7 SINGLE n 1.536 0.0100 1.536 0.0100 -NDR C2 C5 SINGLE n 1.561 0.0100 1.561 0.0100 -NDR C1 C4 SINGLE n 1.529 0.0100 1.529 0.0100 -NDR C5 O12 SINGLE n 1.433 0.0100 1.433 0.0100 -NDR C5 C10 SINGLE n 1.552 0.0100 1.552 0.0100 -NDR C5 C11 SINGLE n 1.477 0.0100 1.477 0.0100 -NDR C10 C4 SINGLE n 1.546 0.0100 1.546 0.0100 -NDR C11 C16 TRIPLE n 1.170 0.0100 1.170 0.0100 -NDR C20 H201 SINGLE n 1.089 0.0100 0.974 0.0163 -NDR C20 H202 SINGLE n 1.089 0.0100 0.974 0.0163 -NDR C19 H19 SINGLE n 1.082 0.0130 0.944 0.0134 -NDR C15 H151 SINGLE n 1.089 0.0100 0.970 0.0100 -NDR C15 H152 SINGLE n 1.089 0.0100 0.970 0.0100 -NDR C14 H23 SINGLE n 1.089 0.0100 0.980 0.0100 -NDR C18 H181 SINGLE n 1.089 0.0100 0.970 0.0100 -NDR C18 H182 SINGLE n 1.089 0.0100 0.970 0.0100 -NDR C8 H24 SINGLE n 1.089 0.0100 0.980 0.0100 -NDR C3 H25 SINGLE n 1.089 0.0100 0.985 0.0153 -NDR C9 H91 SINGLE n 1.089 0.0100 0.979 0.0128 -NDR C9 H92 SINGLE n 1.089 0.0100 0.979 0.0128 -NDR C13 H131 SINGLE n 1.089 0.0100 0.970 0.0100 -NDR C13 H132 SINGLE n 1.089 0.0100 0.970 0.0100 -NDR C6 H61 SINGLE n 1.089 0.0100 0.974 0.0100 -NDR C6 H62 SINGLE n 1.089 0.0100 0.974 0.0100 -NDR C1 H26 SINGLE n 1.089 0.0100 0.984 0.0100 -NDR C7 H71 SINGLE n 1.089 0.0100 0.974 0.0200 -NDR C7 H72 SINGLE n 1.089 0.0100 0.974 0.0200 -NDR C7 H73 SINGLE n 1.089 0.0100 0.974 0.0200 -NDR O12 H12 SINGLE n 0.970 0.0120 0.848 0.0200 -NDR C10 H101 SINGLE n 1.089 0.0100 0.984 0.0105 -NDR C10 H102 SINGLE n 1.089 0.0100 0.984 0.0105 -NDR C4 H41 SINGLE n 1.089 0.0100 0.978 0.0100 -NDR C4 H42 SINGLE n 1.089 0.0100 0.978 0.0100 -NDR C16 H16 SINGLE n 1.048 0.0100 0.950 0.0200 +NDR O22 C21 DOUBLE n 1.224 0.0100 1.224 0.0100 +NDR C21 C20 SINGLE n 1.486 0.0200 1.486 0.0200 +NDR C21 C19 SINGLE n 1.460 0.0135 1.460 0.0135 +NDR C20 C18 SINGLE n 1.509 0.0200 1.509 0.0200 +NDR C19 C17 DOUBLE n 1.337 0.0100 1.337 0.0100 +NDR C17 C15 SINGLE n 1.502 0.0109 1.502 0.0109 +NDR C17 C14 SINGLE n 1.508 0.0100 1.508 0.0100 +NDR C15 C9 SINGLE n 1.524 0.0109 1.524 0.0109 +NDR C14 C18 SINGLE n 1.532 0.0148 1.532 0.0148 +NDR C14 C8 SINGLE n 1.546 0.0115 1.546 0.0115 +NDR C8 C3 SINGLE n 1.532 0.0113 1.532 0.0113 +NDR C8 C13 SINGLE n 1.530 0.0116 1.530 0.0116 +NDR C3 C9 SINGLE n 1.523 0.0100 1.523 0.0100 +NDR C3 C1 SINGLE n 1.518 0.0171 1.518 0.0171 +NDR C13 C6 SINGLE n 1.533 0.0100 1.533 0.0100 +NDR C6 C2 SINGLE n 1.524 0.0100 1.524 0.0100 +NDR C2 C1 SINGLE n 1.537 0.0100 1.537 0.0100 +NDR C2 C7 SINGLE n 1.540 0.0100 1.540 0.0100 +NDR C2 C5 SINGLE n 1.560 0.0100 1.560 0.0100 +NDR C1 C4 SINGLE n 1.535 0.0100 1.535 0.0100 +NDR C5 O12 SINGLE n 1.430 0.0100 1.430 0.0100 +NDR C5 C10 SINGLE n 1.555 0.0116 1.555 0.0116 +NDR C5 C11 SINGLE n 1.477 0.0100 1.477 0.0100 +NDR C10 C4 SINGLE n 1.535 0.0100 1.535 0.0100 +NDR C11 C16 TRIPLE n 1.177 0.0127 1.177 0.0127 +NDR C20 H201 SINGLE n 1.092 0.0100 0.978 0.0197 +NDR C20 H202 SINGLE n 1.092 0.0100 0.978 0.0197 +NDR C19 H19 SINGLE n 1.085 0.0150 0.934 0.0200 +NDR C15 H151 SINGLE n 1.092 0.0100 0.973 0.0133 +NDR C15 H152 SINGLE n 1.092 0.0100 0.973 0.0133 +NDR C14 H23 SINGLE n 1.092 0.0100 0.980 0.0200 +NDR C18 H181 SINGLE n 1.092 0.0100 0.968 0.0103 +NDR C18 H182 SINGLE n 1.092 0.0100 0.968 0.0103 +NDR C8 H24 SINGLE n 1.092 0.0100 0.986 0.0163 +NDR C3 H25 SINGLE n 1.092 0.0100 0.982 0.0100 +NDR C9 H91 SINGLE n 1.092 0.0100 0.972 0.0200 +NDR C9 H92 SINGLE n 1.092 0.0100 0.972 0.0200 +NDR C13 H131 SINGLE n 1.092 0.0100 0.975 0.0154 +NDR C13 H132 SINGLE n 1.092 0.0100 0.975 0.0154 +NDR C6 H61 SINGLE n 1.092 0.0100 0.973 0.0120 +NDR C6 H62 SINGLE n 1.092 0.0100 0.973 0.0120 +NDR C1 H26 SINGLE n 1.092 0.0100 0.980 0.0116 +NDR C7 H71 SINGLE n 1.092 0.0100 0.975 0.0200 +NDR C7 H72 SINGLE n 1.092 0.0100 0.975 0.0200 +NDR C7 H73 SINGLE n 1.092 0.0100 0.975 0.0200 +NDR O12 H12 SINGLE n 0.972 0.0180 0.846 0.0200 +NDR C10 H101 SINGLE n 1.092 0.0100 0.982 0.0103 +NDR C10 H102 SINGLE n 1.092 0.0100 0.982 0.0103 +NDR C4 H41 SINGLE n 1.092 0.0100 0.980 0.0164 +NDR C4 H42 SINGLE n 1.092 0.0100 0.980 0.0164 +NDR C16 H16 SINGLE n 1.044 0.0220 0.953 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -137,108 +191,109 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NDR O22 C21 C20 121.837 1.50 -NDR O22 C21 C19 121.757 1.50 -NDR C20 C21 C19 116.406 1.50 -NDR C21 C20 C18 112.313 1.50 -NDR C21 C20 H201 109.137 1.50 -NDR C21 C20 H202 109.137 1.50 -NDR C18 C20 H201 109.080 1.50 -NDR C18 C20 H202 109.080 1.50 -NDR H201 C20 H202 107.932 1.50 -NDR C21 C19 C17 123.854 1.50 -NDR C21 C19 H19 117.872 1.50 -NDR C17 C19 H19 118.274 1.50 -NDR C19 C17 C15 121.559 1.50 -NDR C19 C17 C14 122.628 1.50 -NDR C15 C17 C14 115.813 1.50 -NDR C17 C15 C9 112.111 1.50 -NDR C17 C15 H151 109.237 1.50 -NDR C17 C15 H152 109.237 1.50 -NDR C9 C15 H151 109.205 1.50 -NDR C9 C15 H152 109.205 1.50 -NDR H151 C15 H152 107.957 1.50 -NDR C17 C14 C18 110.894 1.59 -NDR C17 C14 C8 109.664 2.20 -NDR C17 C14 H23 106.240 1.50 -NDR C18 C14 C8 112.218 1.50 -NDR C18 C14 H23 107.157 1.50 -NDR C8 C14 H23 107.440 1.50 -NDR C20 C18 C14 112.610 2.05 -NDR C20 C18 H181 108.912 1.50 -NDR C20 C18 H182 108.912 1.50 -NDR C14 C18 H181 109.078 1.50 -NDR C14 C18 H182 109.078 1.50 -NDR H181 C18 H182 107.830 1.50 -NDR C14 C8 C3 112.068 1.50 -NDR C14 C8 C13 111.995 1.50 -NDR C14 C8 H24 106.872 1.50 -NDR C3 C8 C13 112.023 1.50 -NDR C3 C8 H24 106.902 1.50 -NDR C13 C8 H24 106.834 1.50 -NDR C8 C3 C9 110.228 1.50 -NDR C8 C3 C1 108.763 1.50 -NDR C8 C3 H25 108.274 1.50 -NDR C9 C3 C1 111.562 1.50 -NDR C9 C3 H25 108.639 1.50 -NDR C1 C3 H25 108.729 1.50 -NDR C15 C9 C3 111.699 1.50 -NDR C15 C9 H91 109.235 1.50 -NDR C15 C9 H92 109.235 1.50 -NDR C3 C9 H91 109.128 1.50 -NDR C3 C9 H92 109.128 1.50 -NDR H91 C9 H92 107.970 1.50 -NDR C8 C13 C6 113.631 1.50 -NDR C8 C13 H131 108.841 1.50 -NDR C8 C13 H132 108.841 1.50 -NDR C6 C13 H131 108.860 1.50 -NDR C6 C13 H132 108.860 1.50 -NDR H131 C13 H132 107.720 1.50 -NDR C13 C6 C2 111.058 1.50 -NDR C13 C6 H61 109.340 1.50 -NDR C13 C6 H62 109.340 1.50 -NDR C2 C6 H61 109.442 1.50 -NDR C2 C6 H62 109.442 1.50 -NDR H61 C6 H62 107.979 1.50 -NDR C6 C2 C1 108.353 1.50 -NDR C6 C2 C7 109.989 1.50 -NDR C6 C2 C5 116.818 1.50 -NDR C1 C2 C7 112.293 1.50 -NDR C1 C2 C5 99.874 1.50 -NDR C7 C2 C5 107.911 1.50 -NDR C3 C1 C2 114.014 1.50 -NDR C3 C1 C4 119.365 1.50 -NDR C3 C1 H26 106.057 1.50 -NDR C2 C1 C4 103.848 1.50 -NDR C2 C1 H26 106.469 1.50 -NDR C4 C1 H26 106.241 1.50 -NDR C2 C7 H71 109.651 1.50 -NDR C2 C7 H72 109.651 1.50 -NDR C2 C7 H73 109.651 1.50 -NDR H71 C7 H72 109.337 1.50 -NDR H71 C7 H73 109.337 1.50 -NDR H72 C7 H73 109.337 1.50 -NDR C2 C5 O12 113.288 2.60 -NDR C2 C5 C10 102.752 1.50 -NDR C2 C5 C11 111.595 1.50 -NDR O12 C5 C10 109.460 1.94 -NDR O12 C5 C11 108.861 1.50 -NDR C10 C5 C11 111.329 2.26 -NDR C5 O12 H12 107.535 3.00 -NDR C5 C10 C4 104.443 2.26 -NDR C5 C10 H101 110.432 1.50 -NDR C5 C10 H102 110.432 1.50 -NDR C4 C10 H101 110.386 1.50 -NDR C4 C10 H102 110.386 1.50 -NDR H101 C10 H102 108.495 1.50 -NDR C1 C4 C10 104.122 1.50 -NDR C1 C4 H41 110.972 1.50 -NDR C1 C4 H42 110.972 1.50 -NDR C10 C4 H41 111.069 1.50 -NDR C10 C4 H42 111.069 1.50 -NDR H41 C4 H42 109.060 1.50 -NDR C5 C11 C16 177.354 1.50 -NDR C11 C16 H16 178.856 1.75 +NDR O22 C21 C20 121.847 1.50 +NDR O22 C21 C19 121.782 1.50 +NDR C20 C21 C19 116.372 1.50 +NDR C21 C20 C18 112.086 1.73 +NDR C21 C20 H201 109.053 1.50 +NDR C21 C20 H202 109.053 1.50 +NDR C18 C20 H201 109.251 1.50 +NDR C18 C20 H202 109.251 1.50 +NDR H201 C20 H202 107.914 2.91 +NDR C21 C19 C17 123.212 1.50 +NDR C21 C19 H19 117.965 1.50 +NDR C17 C19 H19 118.823 1.50 +NDR C19 C17 C15 121.135 1.50 +NDR C19 C17 C14 122.623 1.50 +NDR C15 C17 C14 116.242 1.50 +NDR C17 C15 C9 112.819 3.00 +NDR C17 C15 H151 108.926 1.50 +NDR C17 C15 H152 108.926 1.50 +NDR C9 C15 H151 109.247 1.50 +NDR C9 C15 H152 109.247 1.50 +NDR H151 C15 H152 107.919 1.50 +NDR C17 C14 C18 111.565 1.50 +NDR C17 C14 C8 110.692 2.96 +NDR C17 C14 H23 107.019 1.50 +NDR C18 C14 C8 112.155 2.94 +NDR C18 C14 H23 107.515 1.50 +NDR C8 C14 H23 107.273 1.50 +NDR C20 C18 C14 112.644 1.84 +NDR C20 C18 H181 108.809 1.50 +NDR C20 C18 H182 108.809 1.50 +NDR C14 C18 H181 109.161 1.50 +NDR C14 C18 H182 109.161 1.50 +NDR H181 C18 H182 107.758 3.00 +NDR C14 C8 C3 111.851 1.50 +NDR C14 C8 C13 112.158 1.50 +NDR C14 C8 H24 106.720 1.50 +NDR C3 C8 C13 112.022 1.50 +NDR C3 C8 H24 107.199 3.00 +NDR C13 C8 H24 106.722 3.00 +NDR C8 C3 C9 110.563 1.50 +NDR C8 C3 C1 109.345 1.50 +NDR C8 C3 H25 108.545 2.45 +NDR C9 C3 C1 111.579 1.50 +NDR C9 C3 H25 108.553 1.50 +NDR C1 C3 H25 108.689 1.50 +NDR C15 C9 C3 111.714 1.50 +NDR C15 C9 H91 109.257 1.50 +NDR C15 C9 H92 109.257 1.50 +NDR C3 C9 H91 109.108 1.50 +NDR C3 C9 H92 109.108 1.50 +NDR H91 C9 H92 107.996 1.50 +NDR C8 C13 C6 113.316 1.50 +NDR C8 C13 H131 108.750 1.50 +NDR C8 C13 H132 108.750 1.50 +NDR C6 C13 H131 108.864 1.50 +NDR C6 C13 H132 108.864 1.50 +NDR H131 C13 H132 107.743 1.50 +NDR C13 C6 C2 111.042 1.50 +NDR C13 C6 H61 109.353 1.50 +NDR C13 C6 H62 109.353 1.50 +NDR C2 C6 H61 109.456 1.50 +NDR C2 C6 H62 109.456 1.50 +NDR H61 C6 H62 107.936 1.50 +NDR C6 C2 C1 108.499 1.50 +NDR C6 C2 C7 109.966 1.50 +NDR C6 C2 C5 116.895 1.50 +NDR C1 C2 C7 112.338 1.50 +NDR C1 C2 C5 99.905 1.50 +NDR C7 C2 C5 108.060 1.50 +NDR C3 C1 C2 113.918 1.50 +NDR C3 C1 C4 119.037 2.17 +NDR C3 C1 H26 106.088 1.50 +NDR C2 C1 C4 103.857 1.50 +NDR C2 C1 H26 106.424 1.59 +NDR C4 C1 H26 106.275 1.50 +NDR C2 C7 H71 109.711 1.50 +NDR C2 C7 H72 109.711 1.50 +NDR C2 C7 H73 109.711 1.50 +NDR H71 C7 H72 109.325 1.85 +NDR H71 C7 H73 109.325 1.85 +NDR H72 C7 H73 109.325 1.85 +NDR C2 C5 O12 112.820 3.00 +NDR C2 C5 C10 102.906 1.50 +NDR C2 C5 C11 111.402 1.50 +NDR O12 C5 C10 110.364 3.00 +NDR O12 C5 C11 108.987 1.50 +NDR C10 C5 C11 110.460 2.24 +NDR C5 O12 H12 108.808 3.00 +NDR C5 C10 C4 104.595 3.00 +NDR C5 C10 H101 110.302 1.74 +NDR C5 C10 H102 110.302 1.74 +NDR C4 C10 H101 110.399 1.50 +NDR C4 C10 H102 110.399 1.50 +NDR H101 C10 H102 108.565 1.50 +NDR C1 C4 C10 104.217 1.50 +NDR C1 C4 H41 110.993 1.50 +NDR C1 C4 H42 110.993 1.50 +NDR C10 C4 H41 111.001 1.50 +NDR C10 C4 H42 111.001 1.50 +NDR H41 C4 H42 108.868 2.99 +NDR C5 C11 C16 180.000 3.00 +NDR C11 C16 H16 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -249,29 +304,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -NDR sp3_sp3_64 C8 C13 C6 C2 60.000 10.0 3 -NDR sp3_sp3_58 C7 C2 C6 C13 180.000 10.0 3 -NDR sp3_sp3_2 C3 C1 C2 C7 180.000 10.0 3 -NDR sp3_sp3_127 C6 C2 C7 H71 180.000 10.0 3 -NDR sp3_sp3_143 C7 C2 C5 O12 60.000 10.0 3 -NDR sp3_sp3_13 C3 C1 C4 C10 180.000 10.0 3 -NDR sp3_sp3_147 C11 C5 O12 H12 -60.000 10.0 3 -NDR sp3_sp3_29 C4 C10 C5 O12 60.000 10.0 3 -NDR sp3_sp3_19 C5 C10 C4 C1 60.000 10.0 3 -NDR sp2_sp3_10 O22 C21 C20 C18 180.000 10.0 6 -NDR sp2_sp2_6 C17 C19 C21 O22 180.000 5.0 2 -NDR other_tor_1 C5 C11 C16 H16 180.000 10.0 1 -NDR sp3_sp3_100 C14 C18 C20 C21 -60.000 10.0 3 -NDR sp2_sp2_3 C15 C17 C19 C21 180.000 5.0 2 -NDR sp2_sp3_4 C19 C17 C15 C9 180.000 10.0 6 -NDR sp2_sp3_13 C19 C17 C14 C18 0.000 10.0 6 -NDR sp3_sp3_73 C17 C15 C9 C3 -60.000 10.0 3 -NDR sp3_sp3_109 C17 C14 C18 C20 60.000 10.0 3 -NDR sp3_sp3_91 C17 C14 C8 C3 60.000 10.0 3 -NDR sp3_sp3_119 C6 C13 C8 C14 -60.000 10.0 3 -NDR sp3_sp3_37 C9 C3 C8 C14 60.000 10.0 3 -NDR sp3_sp3_82 C8 C3 C9 C15 60.000 10.0 3 -NDR sp3_sp3_46 C2 C1 C3 C8 -60.000 10.0 3 +NDR sp3_sp3_1 C8 C13 C6 C2 60.000 10.0 3 +NDR sp3_sp3_2 C7 C2 C6 C13 180.000 10.0 3 +NDR sp3_sp3_3 C3 C1 C2 C7 180.000 10.0 3 +NDR sp3_sp3_4 C6 C2 C7 H71 180.000 10.0 3 +NDR sp3_sp3_5 C7 C2 C5 O12 60.000 10.0 3 +NDR sp3_sp3_6 C3 C1 C4 C10 180.000 10.0 3 +NDR sp3_sp3_7 C11 C5 O12 H12 -60.000 10.0 3 +NDR sp3_sp3_8 C4 C10 C5 O12 60.000 10.0 3 +NDR sp3_sp3_9 C5 C10 C4 C1 60.000 10.0 3 +NDR sp2_sp3_1 O22 C21 C20 C18 180.000 20.0 6 +NDR sp2_sp2_1 C17 C19 C21 O22 180.000 5.0 1 +NDR sp3_sp3_10 C14 C18 C20 C21 -60.000 10.0 3 +NDR sp2_sp2_2 C15 C17 C19 C21 180.000 5.0 1 +NDR sp2_sp3_2 C19 C17 C15 C9 180.000 20.0 6 +NDR sp2_sp3_3 C19 C17 C14 C18 0.000 20.0 6 +NDR sp3_sp3_11 C17 C15 C9 C3 -60.000 10.0 3 +NDR sp3_sp3_12 C17 C14 C18 C20 60.000 10.0 3 +NDR sp3_sp3_13 C17 C14 C8 C3 60.000 10.0 3 +NDR sp3_sp3_14 C6 C13 C8 C14 -60.000 10.0 3 +NDR sp3_sp3_15 C9 C3 C8 C14 60.000 10.0 3 +NDR sp3_sp3_16 C8 C3 C9 C15 60.000 10.0 3 +NDR sp3_sp3_17 C2 C1 C3 C8 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -280,47 +335,79 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -NDR chir_1 C14 C17 C8 C18 negative -NDR chir_2 C8 C14 C3 C13 positive -NDR chir_3 C3 C1 C8 C9 negative -NDR chir_4 C2 C5 C1 C6 positive -NDR chir_5 C1 C2 C3 C4 positive -NDR chir_6 C5 O12 C11 C2 positive +NDR chir_1 C14 C17 C8 C18 negative +NDR chir_2 C8 C14 C3 C13 positive +NDR chir_3 C3 C1 C8 C9 negative +NDR chir_4 C2 C5 C1 C6 positive +NDR chir_5 C1 C2 C3 C4 positive +NDR chir_6 C5 O12 C11 C2 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -NDR plan-1 C19 0.020 -NDR plan-1 C20 0.020 -NDR plan-1 C21 0.020 -NDR plan-1 O22 0.020 -NDR plan-2 C17 0.020 -NDR plan-2 C19 0.020 -NDR plan-2 C21 0.020 -NDR plan-2 H19 0.020 -NDR plan-3 C14 0.020 -NDR plan-3 C15 0.020 -NDR plan-3 C17 0.020 -NDR plan-3 C19 0.020 +NDR plan-1 C19 0.020 +NDR plan-1 C20 0.020 +NDR plan-1 C21 0.020 +NDR plan-1 O22 0.020 +NDR plan-2 C17 0.020 +NDR plan-2 C19 0.020 +NDR plan-2 C21 0.020 +NDR plan-2 H19 0.020 +NDR plan-3 C14 0.020 +NDR plan-3 C15 0.020 +NDR plan-3 C17 0.020 +NDR plan-3 C19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +NDR ring-1 C17 NO +NDR ring-1 C15 NO +NDR ring-1 C14 NO +NDR ring-1 C8 NO +NDR ring-1 C3 NO +NDR ring-1 C9 NO +NDR ring-2 C8 NO +NDR ring-2 C3 NO +NDR ring-2 C13 NO +NDR ring-2 C6 NO +NDR ring-2 C2 NO +NDR ring-2 C1 NO +NDR ring-3 C2 NO +NDR ring-3 C1 NO +NDR ring-3 C5 NO +NDR ring-3 C10 NO +NDR ring-3 C4 NO +NDR ring-4 C21 NO +NDR ring-4 C20 NO +NDR ring-4 C19 NO +NDR ring-4 C17 NO +NDR ring-4 C14 NO +NDR ring-4 C18 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -NDR SMILES_CANONICAL CACTVS 3.352 C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C -NDR SMILES CACTVS 3.352 C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[C]2(O)C#C -NDR SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34 -NDR SMILES "OpenEye OEToolkits" 1.6.1 CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 -NDR InChI InChI 1.03 InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1 -NDR InChIKey InChI 1.03 VIKNJXKGJWUCNN-XGXHKTLJSA-N +NDR SMILES_CANONICAL CACTVS 3.352 "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C" +NDR SMILES CACTVS 3.352 "C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[C]2(O)C#C" +NDR SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34" +NDR SMILES "OpenEye OEToolkits" 1.6.1 "CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34" +NDR InChI InChI 1.03 "InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1" +NDR InChIKey InChI 1.03 VIKNJXKGJWUCNN-XGXHKTLJSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -NDR acedrg 243 "dictionary generator" -NDR acedrg_database 11 "data source" -NDR rdkit 2017.03.2 "Chemoinformatics tool" -NDR refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NDR acedrg 326 "dictionary generator" +NDR acedrg_database 12 "data source" +NDR rdkit 2023.03.3 "Chemoinformatics tool" +NDR servalcat 0.4.120 'optimization tool' diff --git a/n/NEX.cif b/n/NEX.cif index 6cb3c9283..a38e7c0b0 100644 --- a/n/NEX.cif +++ b/n/NEX.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,231 +7,338 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NEX NEX (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL NON-POLYMER 100 44 . -# +NEX NEX "(1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL" NON-POLYMER 100 44 . + data_comp_NEX -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NEX C1 C CT 0 29.004 28.426 116.084 -NEX C2 C CH2 0 29.693 27.957 117.379 -NEX C3 C CH1 0 29.279 28.721 118.624 -NEX C4 C CH2 0 27.779 28.601 118.828 -NEX C5 C CT 0 26.970 29.183 117.677 -NEX C6 C CR6 0 27.500 28.706 116.306 -NEX C7 C CSP 0 26.670 28.635 115.303 -NEX C8 C C1 0 25.793 28.612 114.336 -NEX C9 C C 0 24.939 27.438 114.040 -NEX C10 C C1 0 23.972 27.465 113.008 -NEX C11 C C1 0 23.080 26.498 112.551 -NEX C12 C C1 0 22.090 26.661 111.588 -NEX C13 C C 0 21.184 25.716 111.047 -NEX C14 C C1 0 20.148 26.070 110.162 -NEX C15 C C1 0 18.804 25.748 110.242 -NEX C16 C CH3 0 29.209 27.331 115.021 -NEX C17 C CH3 0 29.699 29.699 115.576 -NEX C18 C CH3 0 25.499 28.860 117.898 -NEX C19 C CH3 0 25.132 26.214 114.889 -NEX C20 C CH3 0 21.331 24.280 111.415 -NEX O3 O OH1 0 29.967 28.200 119.765 -NEX O4 O OH1 0 27.151 30.614 117.784 -NEX C21 C CT 0 9.667 28.088 103.098 -NEX C22 C CH2 0 9.373 29.000 101.890 -NEX C23 C CH1 0 10.603 29.602 101.232 -NEX C24 C CH2 0 11.524 28.516 100.701 -NEX C25 C CT 0 11.807 27.421 101.694 -NEX C26 C CT 0 10.927 27.221 102.877 -NEX C27 C C1 0 10.953 25.886 103.592 -NEX C28 C C1 0 11.416 25.715 104.842 -NEX C29 C C 0 11.605 24.498 105.556 -NEX C30 C C1 0 12.470 24.420 106.684 -NEX C31 C C1 0 13.478 25.293 107.084 -NEX C32 C C1 0 14.395 25.168 108.120 -NEX C33 C C 0 15.367 26.093 108.577 -NEX C34 C C1 0 16.393 25.747 109.478 -NEX C35 C C1 0 17.743 26.047 109.398 -NEX C36 C CH3 0 8.392 27.261 103.317 -NEX C37 C CH3 0 9.858 28.998 104.320 -NEX C38 C CH3 0 12.671 26.298 101.187 -NEX C39 C CH3 0 10.955 23.227 105.116 -NEX C40 C CH3 0 15.336 27.490 108.054 -NEX O23 O OH1 0 10.199 30.451 100.157 -NEX O24 O O2 0 12.187 27.928 103.003 -NEX H21 H H 0 29.492 26.999 117.513 -NEX H22 H H 0 30.671 28.040 117.263 -NEX H3 H H 0 29.521 29.679 118.518 -NEX H41 H H 0 27.528 29.065 119.661 -NEX H42 H H 0 27.544 27.648 118.932 -NEX H8 H H 0 25.686 29.388 113.798 -NEX H10 H H 0 23.894 28.285 112.549 -NEX H11 H H 0 23.161 25.637 112.915 -NEX H12 H H 0 21.995 27.546 111.275 -NEX H14 H H 0 20.398 26.590 109.416 -NEX H15 H H 0 18.570 25.243 111.003 -NEX H161 H H 0 28.618 26.583 115.203 -NEX H162 H H 0 30.130 27.023 115.045 -NEX H163 H H 0 29.016 27.687 114.138 -NEX H171 H H 0 29.188 30.080 114.844 -NEX H172 H H 0 30.592 29.480 115.263 -NEX H173 H H 0 29.762 30.348 116.294 -NEX H181 H H 0 25.333 27.927 117.684 -NEX H182 H H 0 24.948 29.425 117.331 -NEX H183 H H 0 25.268 29.021 118.827 -NEX H191 H H 0 24.534 25.511 114.611 -NEX H192 H H 0 24.954 26.432 115.816 -NEX H193 H H 0 26.046 25.904 114.804 -NEX H201 H H 0 20.797 23.732 110.819 -NEX H202 H H 0 21.031 24.148 112.327 -NEX H203 H H 0 22.261 24.021 111.342 -NEX HO3 H H 0 29.766 27.388 119.865 -NEX HO4 H H 0 26.714 30.996 117.163 -NEX H221 H H 0 8.886 28.474 101.220 -NEX H222 H H 0 8.781 29.725 102.185 -NEX H23 H H 0 11.093 30.146 101.896 -NEX H241 H H 0 12.370 28.923 100.434 -NEX H242 H H 0 11.121 28.122 99.905 -NEX H27 H H 0 10.633 25.131 103.122 -NEX H28 H H 0 11.716 26.491 105.284 -NEX H30 H H 0 12.374 23.658 107.231 -NEX H31 H H 0 13.551 26.083 106.581 -NEX H32 H H 0 14.375 24.337 108.566 -NEX H34 H H 0 16.130 25.248 110.234 -NEX H35 H H 0 17.982 26.543 108.632 -NEX H361 H H 0 8.330 26.565 102.642 -NEX H362 H H 0 7.612 27.837 103.253 -NEX H363 H H 0 8.411 26.853 104.198 -NEX H371 H H 0 10.139 28.468 105.085 -NEX H372 H H 0 9.021 29.441 104.531 -NEX H373 H H 0 10.533 29.668 104.130 -NEX H381 H H 0 13.157 26.589 100.411 -NEX H382 H H 0 12.118 25.547 100.955 -NEX H383 H H 0 13.293 26.037 101.872 -NEX H391 H H 0 10.107 23.425 104.691 -NEX H392 H H 0 10.799 22.655 105.882 -NEX H393 H H 0 11.531 22.770 104.486 -NEX H401 H H 0 14.421 27.808 108.030 -NEX H402 H H 0 15.706 27.509 107.159 -NEX H403 H H 0 15.860 28.068 108.630 -NEX H1 H H 0 10.861 30.900 99.897 +NEX C1 C1 C CT 0 29.083 28.459 116.109 +NEX C2 C2 C CH2 0 29.788 27.997 117.410 +NEX C3 C3 C CH1 0 29.364 28.704 118.688 +NEX C4 C4 C CH2 0 27.861 28.594 118.884 +NEX C5 C5 C CT 0 27.038 29.190 117.729 +NEX C6 C6 C CR6 0 27.577 28.747 116.343 +NEX C7 C7 C CSP 0 26.746 28.704 115.337 +NEX C8 C8 C C1 0 25.884 28.597 114.360 +NEX C9 C9 C C 0 25.116 27.357 114.027 +NEX C10 C10 C C1 0 24.044 27.417 113.079 +NEX C11 C11 C C1 0 23.143 26.389 112.695 +NEX C12 C12 C C1 0 22.043 26.587 111.821 +NEX C13 C13 C C 0 21.031 25.644 111.404 +NEX C14 C14 C C1 0 19.938 26.188 110.641 +NEX C15 C15 C C1 0 18.753 25.548 110.191 +NEX C16 C16 C CH3 0 29.274 27.335 115.060 +NEX C17 C17 C CH3 0 29.756 29.741 115.559 +NEX C18 C18 C CH3 0 25.560 28.862 117.941 +NEX C19 C19 C CH3 0 25.533 26.056 114.708 +NEX C20 C20 C CH3 0 21.087 24.151 111.696 +NEX O3 O3 O OH1 0 30.071 28.117 119.787 +NEX O4 O4 O OH1 0 27.204 30.623 117.858 +NEX C21 C21 C CT 0 9.522 28.117 102.995 +NEX C22 C22 C CH2 0 9.399 29.246 101.933 +NEX C23 C23 C CH1 0 10.670 29.711 101.220 +NEX C24 C24 C CH2 0 11.438 28.530 100.639 +NEX C25 C25 C CT 0 11.696 27.393 101.605 +NEX C26 C26 C CT 0 10.756 27.183 102.762 +NEX C27 C27 C C1 0 10.704 25.804 103.426 +NEX C28 C28 C C1 0 11.294 25.521 104.635 +NEX C29 C29 C C 0 11.449 24.343 105.447 +NEX C30 C30 C C1 0 12.447 24.281 106.490 +NEX C31 C31 C C1 0 13.419 25.267 106.838 +NEX C32 C32 C C1 0 14.455 25.091 107.789 +NEX C33 C33 C C 0 15.491 26.024 108.177 +NEX C34 C34 C C1 0 16.556 25.494 108.986 +NEX C35 C35 C C1 0 17.741 26.133 109.439 +NEX C36 C36 C CH3 0 8.177 27.357 102.948 +NEX C37 C37 C CH3 0 9.627 28.758 104.399 +NEX C38 C38 C CH3 0 12.692 26.372 101.105 +NEX C39 C39 C CH3 0 10.567 23.125 105.285 +NEX C40 C40 C CH3 0 15.484 27.503 107.803 +NEX O23 O23 O OH1 0 10.298 30.646 100.194 +NEX O24 O24 O O2 0 12.042 27.836 102.943 +NEX H21 H21 H H 0 30.760 28.111 117.309 +NEX H22 H22 H H 0 29.625 27.035 117.539 +NEX H3 H3 H H 0 29.613 29.665 118.627 +NEX H41 H41 H H 0 27.622 29.052 119.710 +NEX H42 H42 H H 0 27.626 27.654 118.995 +NEX H8 H8 H H 0 25.736 29.365 113.821 +NEX H10 H10 H H 0 23.927 28.256 112.654 +NEX H11 H11 H H 0 23.283 25.527 113.043 +NEX H12 H12 H H 0 21.968 27.459 111.455 +NEX H14 H14 H H 0 20.020 27.101 110.399 +NEX H15 H15 H H 0 18.608 24.643 110.415 +NEX H161 H161 H H 0 28.958 27.627 114.188 +NEX H162 H162 H H 0 28.768 26.550 115.328 +NEX H163 H163 H H 0 30.215 27.097 114.987 +NEX H171 H171 H H 0 30.707 29.589 115.421 +NEX H172 H172 H H 0 29.639 30.469 116.190 +NEX H173 H173 H H 0 29.347 29.992 114.714 +NEX H181 H181 H H 0 25.017 29.393 117.338 +NEX H182 H182 H H 0 25.303 29.062 118.857 +NEX H183 H183 H H 0 25.408 27.919 117.764 +NEX H191 H191 H H 0 26.407 26.143 115.112 +NEX H192 H192 H H 0 25.564 25.343 114.053 +NEX H193 H193 H H 0 24.887 25.828 115.393 +NEX H201 H201 H H 0 21.949 23.909 112.061 +NEX H202 H202 H H 0 20.945 23.654 110.875 +NEX H203 H203 H H 0 20.394 23.919 112.332 +NEX HO3 HO3 H H 0 29.980 28.587 120.480 +NEX HO4 HO4 H H 0 26.844 31.035 117.209 +NEX H221 H221 H H 0 8.990 30.029 102.360 +NEX H222 H222 H H 0 8.772 28.947 101.241 +NEX H23 H23 H H 0 11.250 30.174 101.869 +NEX H241 H241 H H 0 12.317 28.868 100.294 +NEX H242 H242 H H 0 10.925 28.171 99.856 +NEX H27 H27 H H 0 10.254 25.121 102.951 +NEX H28 H28 H H 0 11.657 26.297 105.026 +NEX H30 H30 H H 0 12.460 23.488 107.012 +NEX H31 H31 H H 0 13.380 26.097 106.403 +NEX H32 H32 H H 0 14.462 24.253 108.234 +NEX H34 H34 H H 0 16.454 24.591 109.258 +NEX H35 H35 H H 0 17.884 27.041 109.224 +NEX H361 H361 H H 0 8.104 26.750 103.705 +NEX H362 H362 H H 0 8.126 26.839 102.125 +NEX H363 H363 H H 0 7.432 27.985 102.975 +NEX H371 H371 H H 0 8.848 29.317 104.577 +NEX H372 H372 H H 0 10.428 29.308 104.449 +NEX H373 H373 H H 0 9.680 28.062 105.077 +NEX H381 H381 H H 0 12.942 25.773 101.818 +NEX H382 H382 H H 0 13.488 26.817 100.788 +NEX H383 H383 H H 0 12.299 25.864 100.384 +NEX H391 H391 H H 0 10.122 22.934 106.125 +NEX H392 H392 H H 0 11.109 22.363 105.032 +NEX H393 H393 H H 0 9.898 23.283 104.602 +NEX H401 H401 H H 0 16.181 27.677 107.153 +NEX H402 H402 H H 0 15.645 28.039 108.595 +NEX H403 H403 H H 0 14.629 27.754 107.429 +NEX H1 H1 H H 0 10.978 31.034 99.884 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NEX C1 C[6](C[6]C[6]HH)(C[6]C[6]C)(CH3)2{1|H<1>,2|C<4>,2|O<2>} +NEX C2 C[6](C[6]C[6]CC)(C[6]C[6]HO)(H)2{1|C<2>,1|C<4>,2|H<1>} +NEX C3 C[6](C[6]C[6]HH)2(OH)(H){1|C<3>,1|O<2>,3|C<4>} +NEX C4 C[6](C[6]C[6]CO)(C[6]C[6]HO)(H)2{1|C<2>,1|C<4>,2|H<1>} +NEX C5 C[6](C[6]C[6]HH)(C[6]C[6]C)(CH3)(OH){1|H<1>,1|O<2>,3|C<4>} +NEX C6 C[6](C[6]C[6]CC)(C[6]C[6]CO)(CC){1|C<4>,4|H<1>} +NEX C7 C(C[6]C[6]2)(CCH) +NEX C8 C(CC[6])(CCC)(H) +NEX C9 C(CH3)(CCH)2 +NEX C10 C(CCC)(CCH)(H) +NEX C11 C(CCH)2(H) +NEX C12 C(CCC)(CCH)(H) +NEX C13 C(CH3)(CCH)2 +NEX C14 C(CCC)(CCH)(H) +NEX C15 C(CCH)2(H) +NEX C16 C(C[6]C[6]2C)(H)3 +NEX C17 C(C[6]C[6]2C)(H)3 +NEX C18 C(C[6]C[6]2O)(H)3 +NEX C19 C(CCC)(H)3 +NEX C20 C(CCC)(H)3 +NEX O3 O(C[6]C[6]2H)(H) +NEX O4 O(C[6]C[6]2C)(H) +NEX C21 C[6](C[3,6]C[3,6]O[3]C)(C[6]C[6]HH)(CH3)2{1|H<1>,1|O<2>,2|C<4>} +NEX C22 C[6](C[6]C[3,6]CC)(C[6]C[6]HO)(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>} +NEX C23 C[6](C[6]C[3,6]HH)(C[6]C[6]HH)(OH)(H){1|O<2>,4|C<4>} +NEX C24 C[6](C[3,6]C[3,6]O[3]C)(C[6]C[6]HO)(H)2{1|C<3>,1|C<4>,2|H<1>} +NEX C25 C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(CH3){1|H<1>,1|O<2>,3|C<4>} +NEX C26 C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CC)(O[3]C[3,6])(CCH){1|C<4>,4|H<1>} +NEX C27 C(C[3,6]C[3,6]C[6]O[3])(CCH)(H) +NEX C28 C(CC[3,6]H)(CCC)(H) +NEX C29 C(CH3)(CCH)2 +NEX C30 C(CCC)(CCH)(H) +NEX C31 C(CCH)2(H) +NEX C32 C(CCC)(CCH)(H) +NEX C33 C(CH3)(CCH)2 +NEX C34 C(CCC)(CCH)(H) +NEX C35 C(CCH)2(H) +NEX C36 C(C[6]C[3,6]C[6]C)(H)3 +NEX C37 C(C[6]C[3,6]C[6]C)(H)3 +NEX C38 C(C[3,6]C[3,6]C[6]O[3])(H)3 +NEX C39 C(CCC)(H)3 +NEX C40 C(CCC)(H)3 +NEX O23 O(C[6]C[6]2H)(H) +NEX O24 O[3](C[3,6]C[3,6]C[6]C)2{2|H<1>,4|C<4>} +NEX H21 H(C[6]C[6]2H) +NEX H22 H(C[6]C[6]2H) +NEX H3 H(C[6]C[6]2O) +NEX H41 H(C[6]C[6]2H) +NEX H42 H(C[6]C[6]2H) +NEX H8 H(CCC) +NEX H10 H(CCC) +NEX H11 H(CCC) +NEX H12 H(CCC) +NEX H14 H(CCC) +NEX H15 H(CCC) +NEX H161 H(CC[6]HH) +NEX H162 H(CC[6]HH) +NEX H163 H(CC[6]HH) +NEX H171 H(CC[6]HH) +NEX H172 H(CC[6]HH) +NEX H173 H(CC[6]HH) +NEX H181 H(CC[6]HH) +NEX H182 H(CC[6]HH) +NEX H183 H(CC[6]HH) +NEX H191 H(CCHH) +NEX H192 H(CCHH) +NEX H193 H(CCHH) +NEX H201 H(CCHH) +NEX H202 H(CCHH) +NEX H203 H(CCHH) +NEX HO3 H(OC[6]) +NEX HO4 H(OC[6]) +NEX H221 H(C[6]C[6]2H) +NEX H222 H(C[6]C[6]2H) +NEX H23 H(C[6]C[6]2O) +NEX H241 H(C[6]C[3,6]C[6]H) +NEX H242 H(C[6]C[3,6]C[6]H) +NEX H27 H(CC[3,6]C) +NEX H28 H(CCC) +NEX H30 H(CCC) +NEX H31 H(CCC) +NEX H32 H(CCC) +NEX H34 H(CCC) +NEX H35 H(CCC) +NEX H361 H(CC[6]HH) +NEX H362 H(CC[6]HH) +NEX H363 H(CC[6]HH) +NEX H371 H(CC[6]HH) +NEX H372 H(CC[6]HH) +NEX H373 H(CC[6]HH) +NEX H381 H(CC[3,6]HH) +NEX H382 H(CC[3,6]HH) +NEX H383 H(CC[3,6]HH) +NEX H391 H(CCHH) +NEX H392 H(CCHH) +NEX H393 H(CCHH) +NEX H401 H(CCHH) +NEX H402 H(CCHH) +NEX H403 H(CCHH) +NEX H1 H(OC[6]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NEX C1 C2 SINGLE n 1.536 0.0100 1.536 0.0100 -NEX C1 C6 SINGLE n 1.534 0.0100 1.534 0.0100 -NEX C1 C16 SINGLE n 1.535 0.0109 1.535 0.0109 -NEX C1 C17 SINGLE n 1.535 0.0109 1.535 0.0109 -NEX C2 C3 SINGLE n 1.520 0.0100 1.520 0.0100 -NEX C3 C4 SINGLE n 1.520 0.0100 1.520 0.0100 -NEX C3 O3 SINGLE n 1.429 0.0133 1.429 0.0133 -NEX C4 C5 SINGLE n 1.520 0.0100 1.520 0.0100 -NEX C5 C6 SINGLE n 1.534 0.0100 1.534 0.0100 -NEX C5 C18 SINGLE n 1.519 0.0100 1.519 0.0100 -NEX C5 O4 SINGLE n 1.445 0.0100 1.445 0.0100 -NEX C6 C7 DOUBLE n 1.301 0.0100 1.301 0.0100 -NEX C7 C8 DOUBLE n 1.305 0.0100 1.305 0.0100 -NEX C8 C9 SINGLE n 1.471 0.0200 1.471 0.0200 -NEX C9 C10 DOUBLE n 1.398 0.0200 1.398 0.0200 -NEX C9 C19 SINGLE n 1.483 0.0200 1.483 0.0200 -NEX C10 C11 SINGLE n 1.385 0.0200 1.385 0.0200 -NEX C11 C12 DOUBLE n 1.385 0.0200 1.385 0.0200 -NEX C12 C13 SINGLE n 1.408 0.0200 1.408 0.0200 -NEX C13 C14 DOUBLE n 1.408 0.0200 1.408 0.0200 -NEX C13 C20 SINGLE n 1.483 0.0200 1.483 0.0200 -NEX C14 C15 SINGLE n 1.385 0.0200 1.385 0.0200 -NEX C15 C35 DOUBLE n 1.391 0.0200 1.391 0.0200 -NEX C21 C22 SINGLE n 1.536 0.0100 1.536 0.0100 -NEX C21 C26 SINGLE n 1.533 0.0125 1.533 0.0125 -NEX C21 C36 SINGLE n 1.532 0.0100 1.532 0.0100 -NEX C21 C37 SINGLE n 1.532 0.0100 1.532 0.0100 -NEX C22 C23 SINGLE n 1.516 0.0124 1.516 0.0124 -NEX C23 C24 SINGLE n 1.517 0.0108 1.517 0.0108 -NEX C23 O23 SINGLE n 1.428 0.0123 1.428 0.0123 -NEX C24 C25 SINGLE n 1.501 0.0110 1.501 0.0110 -NEX C25 C26 SINGLE n 1.477 0.0166 1.477 0.0166 -NEX C25 C38 SINGLE n 1.504 0.0100 1.504 0.0100 -NEX C25 O24 SINGLE n 1.455 0.0103 1.455 0.0103 -NEX C26 C27 SINGLE n 1.509 0.0148 1.509 0.0148 -NEX C26 O24 SINGLE n 1.447 0.0120 1.447 0.0120 -NEX C27 C28 DOUBLE n 1.337 0.0200 1.337 0.0200 -NEX C28 C29 SINGLE n 1.408 0.0200 1.408 0.0200 -NEX C29 C30 DOUBLE n 1.408 0.0200 1.408 0.0200 -NEX C29 C39 SINGLE n 1.483 0.0200 1.483 0.0200 -NEX C30 C31 SINGLE n 1.385 0.0200 1.385 0.0200 -NEX C31 C32 DOUBLE n 1.385 0.0200 1.385 0.0200 -NEX C32 C33 SINGLE n 1.408 0.0200 1.408 0.0200 -NEX C33 C34 DOUBLE n 1.408 0.0200 1.408 0.0200 -NEX C33 C40 SINGLE n 1.483 0.0200 1.483 0.0200 -NEX C34 C35 SINGLE n 1.385 0.0200 1.385 0.0200 -NEX C2 H21 SINGLE n 1.089 0.0100 0.988 0.0100 -NEX C2 H22 SINGLE n 1.089 0.0100 0.988 0.0100 -NEX C3 H3 SINGLE n 1.089 0.0100 0.994 0.0100 -NEX C4 H41 SINGLE n 1.089 0.0100 0.987 0.0100 -NEX C4 H42 SINGLE n 1.089 0.0100 0.987 0.0100 -NEX C8 H8 SINGLE n 1.082 0.0130 0.950 0.0100 -NEX C10 H10 SINGLE n 1.082 0.0130 0.943 0.0196 -NEX C11 H11 SINGLE n 1.082 0.0130 0.943 0.0196 -NEX C12 H12 SINGLE n 1.082 0.0130 0.943 0.0196 -NEX C14 H14 SINGLE n 1.082 0.0130 0.943 0.0196 -NEX C15 H15 SINGLE n 1.082 0.0130 0.943 0.0196 -NEX C16 H161 SINGLE n 1.089 0.0100 0.971 0.0163 -NEX C16 H162 SINGLE n 1.089 0.0100 0.971 0.0163 -NEX C16 H163 SINGLE n 1.089 0.0100 0.971 0.0163 -NEX C17 H171 SINGLE n 1.089 0.0100 0.971 0.0163 -NEX C17 H172 SINGLE n 1.089 0.0100 0.971 0.0163 -NEX C17 H173 SINGLE n 1.089 0.0100 0.971 0.0163 -NEX C18 H181 SINGLE n 1.089 0.0100 0.971 0.0163 -NEX C18 H182 SINGLE n 1.089 0.0100 0.971 0.0163 -NEX C18 H183 SINGLE n 1.089 0.0100 0.971 0.0163 -NEX C19 H191 SINGLE n 1.089 0.0100 0.969 0.0177 -NEX C19 H192 SINGLE n 1.089 0.0100 0.969 0.0177 -NEX C19 H193 SINGLE n 1.089 0.0100 0.969 0.0177 -NEX C20 H201 SINGLE n 1.089 0.0100 0.969 0.0177 -NEX C20 H202 SINGLE n 1.089 0.0100 0.969 0.0177 -NEX C20 H203 SINGLE n 1.089 0.0100 0.969 0.0177 -NEX O3 HO3 SINGLE n 0.970 0.0120 0.841 0.0200 -NEX O4 HO4 SINGLE n 0.970 0.0120 0.848 0.0200 -NEX C22 H221 SINGLE n 1.089 0.0100 0.981 0.0147 -NEX C22 H222 SINGLE n 1.089 0.0100 0.981 0.0147 -NEX C23 H23 SINGLE n 1.089 0.0100 0.989 0.0181 -NEX C24 H241 SINGLE n 1.089 0.0100 0.976 0.0112 -NEX C24 H242 SINGLE n 1.089 0.0100 0.976 0.0112 -NEX C27 H27 SINGLE n 1.082 0.0130 0.946 0.0200 -NEX C28 H28 SINGLE n 1.082 0.0130 0.943 0.0200 -NEX C30 H30 SINGLE n 1.082 0.0130 0.943 0.0196 -NEX C31 H31 SINGLE n 1.082 0.0130 0.943 0.0196 -NEX C32 H32 SINGLE n 1.082 0.0130 0.943 0.0196 -NEX C34 H34 SINGLE n 1.082 0.0130 0.943 0.0196 -NEX C35 H35 SINGLE n 1.082 0.0130 0.943 0.0196 -NEX C36 H361 SINGLE n 1.089 0.0100 0.971 0.0171 -NEX C36 H362 SINGLE n 1.089 0.0100 0.971 0.0171 -NEX C36 H363 SINGLE n 1.089 0.0100 0.971 0.0171 -NEX C37 H371 SINGLE n 1.089 0.0100 0.971 0.0171 -NEX C37 H372 SINGLE n 1.089 0.0100 0.971 0.0171 -NEX C37 H373 SINGLE n 1.089 0.0100 0.971 0.0171 -NEX C38 H381 SINGLE n 1.089 0.0100 0.961 0.0100 -NEX C38 H382 SINGLE n 1.089 0.0100 0.961 0.0100 -NEX C38 H383 SINGLE n 1.089 0.0100 0.961 0.0100 -NEX C39 H391 SINGLE n 1.089 0.0100 0.969 0.0177 -NEX C39 H392 SINGLE n 1.089 0.0100 0.969 0.0177 -NEX C39 H393 SINGLE n 1.089 0.0100 0.969 0.0177 -NEX C40 H401 SINGLE n 1.089 0.0100 0.969 0.0177 -NEX C40 H402 SINGLE n 1.089 0.0100 0.969 0.0177 -NEX C40 H403 SINGLE n 1.089 0.0100 0.969 0.0177 -NEX O23 H1 SINGLE n 0.970 0.0120 0.841 0.0200 +NEX C1 C2 SINGLE n 1.535 0.0100 1.535 0.0100 +NEX C1 C6 SINGLE n 1.534 0.0100 1.534 0.0100 +NEX C1 C16 SINGLE n 1.535 0.0109 1.535 0.0109 +NEX C1 C17 SINGLE n 1.535 0.0109 1.535 0.0109 +NEX C2 C3 SINGLE n 1.517 0.0111 1.517 0.0111 +NEX C3 C4 SINGLE n 1.517 0.0111 1.517 0.0111 +NEX C3 O3 SINGLE n 1.431 0.0100 1.431 0.0100 +NEX C4 C5 SINGLE n 1.529 0.0100 1.529 0.0100 +NEX C5 C6 SINGLE n 1.534 0.0100 1.534 0.0100 +NEX C5 C18 SINGLE n 1.519 0.0100 1.519 0.0100 +NEX C5 O4 SINGLE n 1.445 0.0100 1.445 0.0100 +NEX C6 C7 DOUBLE n 1.301 0.0100 1.301 0.0100 +NEX C7 C8 DOUBLE n 1.305 0.0100 1.305 0.0100 +NEX C8 C9 SINGLE n 1.474 0.0200 1.474 0.0200 +NEX C9 C10 DOUBLE n 1.414 0.0200 1.414 0.0200 +NEX C9 C19 SINGLE n 1.495 0.0200 1.495 0.0200 +NEX C10 C11 SINGLE n 1.409 0.0200 1.409 0.0200 +NEX C11 C12 DOUBLE n 1.409 0.0200 1.409 0.0200 +NEX C12 C13 SINGLE n 1.408 0.0200 1.408 0.0200 +NEX C13 C14 DOUBLE n 1.408 0.0200 1.408 0.0200 +NEX C13 C20 SINGLE n 1.493 0.0200 1.493 0.0200 +NEX C14 C15 SINGLE n 1.409 0.0200 1.409 0.0200 +NEX C15 C35 DOUBLE n 1.394 0.0200 1.394 0.0200 +NEX C21 C22 SINGLE n 1.535 0.0100 1.535 0.0100 +NEX C21 C26 SINGLE n 1.524 0.0147 1.524 0.0147 +NEX C21 C36 SINGLE n 1.532 0.0100 1.532 0.0100 +NEX C21 C37 SINGLE n 1.532 0.0100 1.532 0.0100 +NEX C22 C23 SINGLE n 1.525 0.0100 1.525 0.0100 +NEX C23 C24 SINGLE n 1.518 0.0109 1.518 0.0109 +NEX C23 O23 SINGLE n 1.435 0.0119 1.435 0.0119 +NEX C24 C25 SINGLE n 1.508 0.0100 1.508 0.0100 +NEX C25 C26 SINGLE n 1.476 0.0189 1.476 0.0189 +NEX C25 C38 SINGLE n 1.505 0.0100 1.505 0.0100 +NEX C25 O24 SINGLE n 1.456 0.0125 1.456 0.0125 +NEX C26 C27 SINGLE n 1.509 0.0148 1.509 0.0148 +NEX C26 O24 SINGLE n 1.447 0.0132 1.447 0.0132 +NEX C27 C28 DOUBLE n 1.363 0.0200 1.363 0.0200 +NEX C28 C29 SINGLE n 1.406 0.0200 1.406 0.0200 +NEX C29 C30 DOUBLE n 1.408 0.0200 1.408 0.0200 +NEX C29 C39 SINGLE n 1.493 0.0200 1.493 0.0200 +NEX C30 C31 SINGLE n 1.409 0.0200 1.409 0.0200 +NEX C31 C32 DOUBLE n 1.409 0.0200 1.409 0.0200 +NEX C32 C33 SINGLE n 1.408 0.0200 1.408 0.0200 +NEX C33 C34 DOUBLE n 1.408 0.0200 1.408 0.0200 +NEX C33 C40 SINGLE n 1.493 0.0200 1.493 0.0200 +NEX C34 C35 SINGLE n 1.409 0.0200 1.409 0.0200 +NEX C2 H21 SINGLE n 1.092 0.0100 0.982 0.0133 +NEX C2 H22 SINGLE n 1.092 0.0100 0.982 0.0133 +NEX C3 H3 SINGLE n 1.092 0.0100 0.995 0.0153 +NEX C4 H41 SINGLE n 1.092 0.0100 0.974 0.0100 +NEX C4 H42 SINGLE n 1.092 0.0100 0.974 0.0100 +NEX C8 H8 SINGLE n 1.085 0.0150 0.950 0.0100 +NEX C10 H10 SINGLE n 1.085 0.0150 0.946 0.0200 +NEX C11 H11 SINGLE n 1.085 0.0150 0.944 0.0178 +NEX C12 H12 SINGLE n 1.085 0.0150 0.946 0.0200 +NEX C14 H14 SINGLE n 1.085 0.0150 0.946 0.0200 +NEX C15 H15 SINGLE n 1.085 0.0150 0.944 0.0178 +NEX C16 H161 SINGLE n 1.092 0.0100 0.970 0.0184 +NEX C16 H162 SINGLE n 1.092 0.0100 0.970 0.0184 +NEX C16 H163 SINGLE n 1.092 0.0100 0.970 0.0184 +NEX C17 H171 SINGLE n 1.092 0.0100 0.970 0.0184 +NEX C17 H172 SINGLE n 1.092 0.0100 0.970 0.0184 +NEX C17 H173 SINGLE n 1.092 0.0100 0.970 0.0184 +NEX C18 H181 SINGLE n 1.092 0.0100 0.970 0.0184 +NEX C18 H182 SINGLE n 1.092 0.0100 0.970 0.0184 +NEX C18 H183 SINGLE n 1.092 0.0100 0.970 0.0184 +NEX C19 H191 SINGLE n 1.092 0.0100 0.969 0.0173 +NEX C19 H192 SINGLE n 1.092 0.0100 0.969 0.0173 +NEX C19 H193 SINGLE n 1.092 0.0100 0.969 0.0173 +NEX C20 H201 SINGLE n 1.092 0.0100 0.969 0.0173 +NEX C20 H202 SINGLE n 1.092 0.0100 0.969 0.0173 +NEX C20 H203 SINGLE n 1.092 0.0100 0.969 0.0173 +NEX O3 HO3 SINGLE n 0.972 0.0180 0.840 0.0200 +NEX O4 HO4 SINGLE n 0.972 0.0180 0.845 0.0200 +NEX C22 H221 SINGLE n 1.092 0.0100 0.980 0.0124 +NEX C22 H222 SINGLE n 1.092 0.0100 0.980 0.0124 +NEX C23 H23 SINGLE n 1.092 0.0100 0.986 0.0200 +NEX C24 H241 SINGLE n 1.092 0.0100 1.001 0.0200 +NEX C24 H242 SINGLE n 1.092 0.0100 1.001 0.0200 +NEX C27 H27 SINGLE n 1.085 0.0150 0.945 0.0200 +NEX C28 H28 SINGLE n 1.085 0.0150 0.946 0.0200 +NEX C30 H30 SINGLE n 1.085 0.0150 0.946 0.0200 +NEX C31 H31 SINGLE n 1.085 0.0150 0.944 0.0178 +NEX C32 H32 SINGLE n 1.085 0.0150 0.946 0.0200 +NEX C34 H34 SINGLE n 1.085 0.0150 0.946 0.0200 +NEX C35 H35 SINGLE n 1.085 0.0150 0.944 0.0178 +NEX C36 H361 SINGLE n 1.092 0.0100 0.972 0.0162 +NEX C36 H362 SINGLE n 1.092 0.0100 0.972 0.0162 +NEX C36 H363 SINGLE n 1.092 0.0100 0.972 0.0162 +NEX C37 H371 SINGLE n 1.092 0.0100 0.972 0.0162 +NEX C37 H372 SINGLE n 1.092 0.0100 0.972 0.0162 +NEX C37 H373 SINGLE n 1.092 0.0100 0.972 0.0162 +NEX C38 H381 SINGLE n 1.092 0.0100 0.965 0.0104 +NEX C38 H382 SINGLE n 1.092 0.0100 0.965 0.0104 +NEX C38 H383 SINGLE n 1.092 0.0100 0.965 0.0104 +NEX C39 H391 SINGLE n 1.092 0.0100 0.969 0.0173 +NEX C39 H392 SINGLE n 1.092 0.0100 0.969 0.0173 +NEX C39 H393 SINGLE n 1.092 0.0100 0.969 0.0173 +NEX C40 H401 SINGLE n 1.092 0.0100 0.969 0.0173 +NEX C40 H402 SINGLE n 1.092 0.0100 0.969 0.0173 +NEX C40 H403 SINGLE n 1.092 0.0100 0.969 0.0173 +NEX O23 H1 SINGLE n 0.972 0.0180 0.840 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -240,191 +346,192 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NEX C2 C1 C6 109.048 1.50 -NEX C2 C1 C16 109.331 1.50 -NEX C2 C1 C17 109.331 1.50 -NEX C6 C1 C16 110.466 1.50 -NEX C6 C1 C17 110.466 1.50 -NEX C16 C1 C17 108.431 1.50 -NEX C1 C2 C3 113.614 1.50 -NEX C1 C2 H21 108.850 1.50 -NEX C1 C2 H22 108.850 1.50 -NEX C3 C2 H21 109.270 1.50 -NEX C3 C2 H22 109.270 1.50 -NEX H21 C2 H22 107.757 1.50 -NEX C2 C3 C4 110.953 1.50 -NEX C2 C3 O3 109.687 1.93 -NEX C2 C3 H3 109.129 1.50 -NEX C4 C3 O3 109.687 1.93 -NEX C4 C3 H3 109.129 1.50 -NEX O3 C3 H3 108.828 1.50 -NEX C3 C4 C5 112.687 1.50 -NEX C3 C4 H41 109.270 1.50 -NEX C3 C4 H42 109.270 1.50 -NEX C5 C4 H41 109.065 1.50 -NEX C5 C4 H42 109.065 1.50 -NEX H41 C4 H42 107.908 1.50 -NEX C4 C5 C6 109.611 1.50 -NEX C4 C5 C18 110.458 1.50 -NEX C4 C5 O4 105.378 1.50 -NEX C6 C5 C18 112.352 1.50 -NEX C6 C5 O4 109.540 1.50 -NEX C18 C5 O4 109.258 1.50 -NEX C1 C6 C5 118.785 1.50 -NEX C1 C6 C7 121.146 1.50 -NEX C5 C6 C7 120.069 1.50 -NEX C6 C7 C8 177.212 1.50 -NEX C7 C8 C9 121.444 2.85 -NEX C7 C8 H8 119.514 1.50 -NEX C9 C8 H8 119.042 1.71 -NEX C8 C9 C10 125.048 3.00 -NEX C8 C9 C19 116.274 1.86 -NEX C10 C9 C19 118.678 1.50 -NEX C9 C10 C11 128.593 1.85 -NEX C9 C10 H10 116.030 1.50 -NEX C11 C10 H10 115.376 2.90 -NEX C10 C11 C12 128.131 3.00 -NEX C10 C11 H11 115.934 2.93 -NEX C12 C11 H11 115.934 2.93 -NEX C11 C12 C13 128.593 1.85 -NEX C11 C12 H12 115.376 2.90 -NEX C13 C12 H12 116.030 1.50 -NEX C12 C13 C14 123.676 3.00 -NEX C12 C13 C20 118.162 1.50 -NEX C14 C13 C20 118.162 1.50 -NEX C13 C14 C15 128.593 1.85 -NEX C13 C14 H14 116.030 1.50 -NEX C15 C14 H14 115.376 2.90 -NEX C14 C15 C35 131.161 3.00 -NEX C14 C15 H15 114.236 2.93 -NEX C35 C15 H15 114.602 1.85 -NEX C1 C16 H161 109.665 1.50 -NEX C1 C16 H162 109.665 1.50 -NEX C1 C16 H163 109.665 1.50 -NEX H161 C16 H162 109.363 1.50 -NEX H161 C16 H163 109.363 1.50 -NEX H162 C16 H163 109.363 1.50 -NEX C1 C17 H171 109.665 1.50 -NEX C1 C17 H172 109.665 1.50 -NEX C1 C17 H173 109.665 1.50 -NEX H171 C17 H172 109.363 1.50 -NEX H171 C17 H173 109.363 1.50 -NEX H172 C17 H173 109.363 1.50 -NEX C5 C18 H181 109.485 1.50 -NEX C5 C18 H182 109.485 1.50 -NEX C5 C18 H183 109.485 1.50 -NEX H181 C18 H182 109.376 1.50 -NEX H181 C18 H183 109.376 1.50 -NEX H182 C18 H183 109.376 1.50 -NEX C9 C19 H191 109.517 1.50 -NEX C9 C19 H192 109.517 1.50 -NEX C9 C19 H193 109.517 1.50 -NEX H191 C19 H192 109.342 1.50 -NEX H191 C19 H193 109.342 1.50 -NEX H192 C19 H193 109.342 1.50 -NEX C13 C20 H201 109.517 1.50 -NEX C13 C20 H202 109.517 1.50 -NEX C13 C20 H203 109.517 1.50 -NEX H201 C20 H202 109.342 1.50 -NEX H201 C20 H203 109.342 1.50 -NEX H202 C20 H203 109.342 1.50 -NEX C3 O3 HO3 108.820 1.99 -NEX C5 O4 HO4 108.475 1.87 -NEX C22 C21 C26 111.906 2.44 -NEX C22 C21 C36 109.028 3.00 -NEX C22 C21 C37 109.028 3.00 -NEX C26 C21 C36 112.151 3.00 -NEX C26 C21 C37 112.151 3.00 -NEX C36 C21 C37 109.605 1.50 -NEX C21 C22 C23 114.154 1.50 -NEX C21 C22 H221 108.400 1.50 -NEX C21 C22 H222 108.400 1.50 -NEX C23 C22 H221 109.270 1.50 -NEX C23 C22 H222 109.270 1.50 -NEX H221 C22 H222 108.019 1.50 -NEX C22 C23 C24 110.851 1.50 -NEX C22 C23 O23 109.687 1.93 -NEX C22 C23 H23 109.129 1.50 -NEX C24 C23 O23 109.700 2.02 -NEX C24 C23 H23 109.090 1.50 -NEX O23 C23 H23 108.790 1.50 -NEX C23 C24 C25 111.906 2.44 -NEX C23 C24 H241 109.154 1.50 -NEX C23 C24 H242 109.154 1.50 -NEX C25 C24 H241 109.044 1.50 -NEX C25 C24 H242 109.044 1.50 -NEX H241 C24 H242 107.919 1.50 -NEX C24 C25 C26 119.493 2.89 -NEX C24 C25 C38 115.711 1.50 -NEX C24 C25 O24 113.027 1.50 -NEX C26 C25 C38 119.984 1.83 -NEX C26 C25 O24 59.525 1.50 -NEX C38 C25 O24 114.776 1.50 -NEX C21 C26 C25 119.493 2.89 -NEX C21 C26 C27 115.541 2.76 -NEX C21 C26 O24 115.323 1.82 -NEX C25 C26 C27 118.623 1.91 -NEX C25 C26 O24 59.525 1.50 -NEX C27 C26 O24 115.167 2.61 -NEX C26 C27 C28 124.740 3.00 -NEX C26 C27 H27 117.647 1.50 -NEX C28 C27 H27 117.613 1.97 -NEX C27 C28 C29 125.389 3.00 -NEX C27 C28 H28 118.205 2.03 -NEX C29 C28 H28 116.406 1.81 -NEX C28 C29 C30 122.650 3.00 -NEX C28 C29 C39 120.215 3.00 -NEX C30 C29 C39 117.135 1.50 -NEX C29 C30 C31 128.593 1.85 -NEX C29 C30 H30 116.030 1.50 -NEX C31 C30 H30 115.376 2.90 -NEX C30 C31 C32 128.131 3.00 -NEX C30 C31 H31 115.934 2.93 -NEX C32 C31 H31 115.934 2.93 -NEX C31 C32 C33 128.593 1.85 -NEX C31 C32 H32 115.376 2.90 -NEX C33 C32 H32 116.030 1.50 -NEX C32 C33 C34 123.676 3.00 -NEX C32 C33 C40 118.162 1.50 -NEX C34 C33 C40 118.162 1.50 -NEX C33 C34 C35 128.593 1.85 -NEX C33 C34 H34 116.030 1.50 -NEX C35 C34 H34 115.376 2.90 -NEX C15 C35 C34 131.162 3.00 -NEX C15 C35 H35 114.603 1.85 -NEX C34 C35 H35 114.236 2.93 -NEX C21 C36 H361 109.461 1.50 -NEX C21 C36 H362 109.461 1.50 -NEX C21 C36 H363 109.461 1.50 -NEX H361 C36 H362 109.056 1.50 -NEX H361 C36 H363 109.056 1.50 -NEX H362 C36 H363 109.056 1.50 -NEX C21 C37 H371 109.461 1.50 -NEX C21 C37 H372 109.461 1.50 -NEX C21 C37 H373 109.461 1.50 -NEX H371 C37 H372 109.056 1.50 -NEX H371 C37 H373 109.056 1.50 -NEX H372 C37 H373 109.056 1.50 -NEX C25 C38 H381 109.480 1.50 -NEX C25 C38 H382 109.480 1.50 -NEX C25 C38 H383 109.480 1.50 -NEX H381 C38 H382 109.418 1.50 -NEX H381 C38 H383 109.418 1.50 -NEX H382 C38 H383 109.418 1.50 -NEX C29 C39 H391 109.517 1.50 -NEX C29 C39 H392 109.517 1.50 -NEX C29 C39 H393 109.517 1.50 -NEX H391 C39 H392 109.342 1.50 -NEX H391 C39 H393 109.342 1.50 -NEX H392 C39 H393 109.342 1.50 -NEX C33 C40 H401 109.517 1.50 -NEX C33 C40 H402 109.517 1.50 -NEX C33 C40 H403 109.517 1.50 -NEX H401 C40 H402 109.342 1.50 -NEX H401 C40 H403 109.342 1.50 -NEX H402 C40 H403 109.342 1.50 -NEX C23 O23 H1 109.099 3.00 -NEX C25 O24 C26 60.944 1.50 +NEX C2 C1 C6 109.048 1.50 +NEX C2 C1 C16 109.415 1.80 +NEX C2 C1 C17 109.415 1.80 +NEX C6 C1 C16 110.466 1.50 +NEX C6 C1 C17 110.466 1.50 +NEX C16 C1 C17 108.556 1.50 +NEX C1 C2 C3 113.614 1.50 +NEX C1 C2 H21 108.891 1.50 +NEX C1 C2 H22 108.891 1.50 +NEX C3 C2 H21 108.667 1.77 +NEX C3 C2 H22 108.667 1.77 +NEX H21 C2 H22 107.607 1.50 +NEX C2 C3 C4 110.782 1.50 +NEX C2 C3 O3 109.779 3.00 +NEX C2 C3 H3 109.090 1.50 +NEX C4 C3 O3 109.779 3.00 +NEX C4 C3 H3 109.090 1.50 +NEX O3 C3 H3 108.885 1.50 +NEX C3 C4 C5 112.687 1.50 +NEX C3 C4 H41 109.270 1.50 +NEX C3 C4 H42 109.270 1.50 +NEX C5 C4 H41 109.065 1.50 +NEX C5 C4 H42 109.065 1.50 +NEX H41 C4 H42 107.736 1.50 +NEX C4 C5 C6 109.611 1.50 +NEX C4 C5 C18 110.458 1.50 +NEX C4 C5 O4 105.378 1.50 +NEX C6 C5 C18 112.352 1.50 +NEX C6 C5 O4 109.540 1.50 +NEX C18 C5 O4 109.270 1.50 +NEX C1 C6 C5 118.766 1.50 +NEX C1 C6 C7 121.123 1.50 +NEX C5 C6 C7 120.098 1.50 +NEX C6 C7 C8 180.000 3.00 +NEX C7 C8 C9 124.182 1.50 +NEX C7 C8 H8 117.909 1.50 +NEX C9 C8 H8 117.909 1.50 +NEX C8 C9 C10 124.251 3.00 +NEX C8 C9 C19 115.876 1.50 +NEX C10 C9 C19 119.873 3.00 +NEX C9 C10 C11 127.362 1.50 +NEX C9 C10 H10 116.119 3.00 +NEX C11 C10 H10 116.520 1.62 +NEX C10 C11 C12 123.728 1.50 +NEX C10 C11 H11 118.136 3.00 +NEX C12 C11 H11 118.136 3.00 +NEX C11 C12 C13 127.362 1.50 +NEX C11 C12 H12 116.520 1.62 +NEX C13 C12 H12 116.119 3.00 +NEX C12 C13 C14 119.727 3.00 +NEX C12 C13 C20 120.137 3.00 +NEX C14 C13 C20 120.137 3.00 +NEX C13 C14 C15 127.362 1.50 +NEX C13 C14 H14 116.119 3.00 +NEX C15 C14 H14 116.520 1.62 +NEX C14 C15 C35 127.301 3.00 +NEX C14 C15 H15 116.782 3.00 +NEX C35 C15 H15 115.917 3.00 +NEX C1 C16 H161 109.645 1.50 +NEX C1 C16 H162 109.645 1.50 +NEX C1 C16 H163 109.645 1.50 +NEX H161 C16 H162 109.341 1.90 +NEX H161 C16 H163 109.341 1.90 +NEX H162 C16 H163 109.341 1.90 +NEX C1 C17 H171 109.645 1.50 +NEX C1 C17 H172 109.645 1.50 +NEX C1 C17 H173 109.645 1.50 +NEX H171 C17 H172 109.341 1.90 +NEX H171 C17 H173 109.341 1.90 +NEX H172 C17 H173 109.341 1.90 +NEX C5 C18 H181 109.480 1.50 +NEX C5 C18 H182 109.480 1.50 +NEX C5 C18 H183 109.480 1.50 +NEX H181 C18 H182 109.359 1.50 +NEX H181 C18 H183 109.359 1.50 +NEX H182 C18 H183 109.359 1.50 +NEX C9 C19 H191 109.601 1.50 +NEX C9 C19 H192 109.601 1.50 +NEX C9 C19 H193 109.601 1.50 +NEX H191 C19 H192 109.310 2.16 +NEX H191 C19 H193 109.310 2.16 +NEX H192 C19 H193 109.310 2.16 +NEX C13 C20 H201 109.601 1.50 +NEX C13 C20 H202 109.601 1.50 +NEX C13 C20 H203 109.601 1.50 +NEX H201 C20 H202 109.310 2.16 +NEX H201 C20 H203 109.310 2.16 +NEX H202 C20 H203 109.310 2.16 +NEX C3 O3 HO3 108.762 3.00 +NEX C5 O4 HO4 108.473 2.86 +NEX C22 C21 C26 111.860 3.00 +NEX C22 C21 C36 109.163 3.00 +NEX C22 C21 C37 109.163 3.00 +NEX C26 C21 C36 111.868 3.00 +NEX C26 C21 C37 111.868 3.00 +NEX C36 C21 C37 108.810 3.00 +NEX C21 C22 C23 114.145 2.50 +NEX C21 C22 H221 108.410 1.50 +NEX C21 C22 H222 108.410 1.50 +NEX C23 C22 H221 109.270 1.50 +NEX C23 C22 H222 109.270 1.50 +NEX H221 C22 H222 108.004 1.50 +NEX C22 C23 C24 110.879 1.74 +NEX C22 C23 O23 109.779 3.00 +NEX C22 C23 H23 109.090 1.50 +NEX C24 C23 O23 110.160 3.00 +NEX C24 C23 H23 108.712 1.50 +NEX O23 C23 H23 108.741 1.57 +NEX C23 C24 C25 111.860 3.00 +NEX C23 C24 H241 108.874 1.50 +NEX C23 C24 H242 108.874 1.50 +NEX C25 C24 H241 108.802 1.50 +NEX C25 C24 H242 108.802 1.50 +NEX H241 C24 H242 107.937 1.50 +NEX C24 C25 C26 119.513 3.00 +NEX C24 C25 C38 115.517 1.74 +NEX C24 C25 O24 113.957 2.52 +NEX C26 C25 C38 120.052 3.00 +NEX C26 C25 O24 59.537 1.50 +NEX C38 C25 O24 114.450 3.00 +NEX C21 C26 C25 119.513 3.00 +NEX C21 C26 C27 115.513 3.00 +NEX C21 C26 O24 115.458 3.00 +NEX C25 C26 C27 118.514 3.00 +NEX C25 C26 O24 59.537 1.50 +NEX C27 C26 O24 114.647 1.50 +NEX C26 C27 C28 125.982 3.00 +NEX C26 C27 H27 115.420 3.00 +NEX C28 C27 H27 118.598 3.00 +NEX C27 C28 C29 126.444 2.97 +NEX C27 C28 H28 117.613 3.00 +NEX C29 C28 H28 115.943 3.00 +NEX C28 C29 C30 120.988 3.00 +NEX C28 C29 C39 119.875 3.00 +NEX C30 C29 C39 119.137 3.00 +NEX C29 C30 C31 127.362 1.50 +NEX C29 C30 H30 116.119 3.00 +NEX C31 C30 H30 116.520 1.62 +NEX C30 C31 C32 123.728 1.50 +NEX C30 C31 H31 118.136 3.00 +NEX C32 C31 H31 118.136 3.00 +NEX C31 C32 C33 127.362 1.50 +NEX C31 C32 H32 116.520 1.62 +NEX C33 C32 H32 116.119 3.00 +NEX C32 C33 C34 119.727 3.00 +NEX C32 C33 C40 120.137 3.00 +NEX C34 C33 C40 120.137 3.00 +NEX C33 C34 C35 127.362 1.50 +NEX C33 C34 H34 116.119 3.00 +NEX C35 C34 H34 116.520 1.62 +NEX C15 C35 C34 127.301 3.00 +NEX C15 C35 H35 115.917 3.00 +NEX C34 C35 H35 116.782 3.00 +NEX C21 C36 H361 109.461 1.50 +NEX C21 C36 H362 109.461 1.50 +NEX C21 C36 H363 109.461 1.50 +NEX H361 C36 H362 109.222 1.50 +NEX H361 C36 H363 109.222 1.50 +NEX H362 C36 H363 109.222 1.50 +NEX C21 C37 H371 109.461 1.50 +NEX C21 C37 H372 109.461 1.50 +NEX C21 C37 H373 109.461 1.50 +NEX H371 C37 H372 109.222 1.50 +NEX H371 C37 H373 109.222 1.50 +NEX H372 C37 H373 109.222 1.50 +NEX C25 C38 H381 109.472 1.50 +NEX C25 C38 H382 109.472 1.50 +NEX C25 C38 H383 109.472 1.50 +NEX H381 C38 H382 109.282 3.00 +NEX H381 C38 H383 109.282 3.00 +NEX H382 C38 H383 109.282 3.00 +NEX C29 C39 H391 109.601 1.50 +NEX C29 C39 H392 109.601 1.50 +NEX C29 C39 H393 109.601 1.50 +NEX H391 C39 H392 109.310 2.16 +NEX H391 C39 H393 109.310 2.16 +NEX H392 C39 H393 109.310 2.16 +NEX C33 C40 H401 109.601 1.50 +NEX C33 C40 H402 109.601 1.50 +NEX C33 C40 H403 109.601 1.50 +NEX H401 C40 H402 109.310 2.16 +NEX H401 C40 H403 109.310 2.16 +NEX H402 C40 H403 109.310 2.16 +NEX C23 O23 H1 109.051 3.00 +NEX C25 O24 C26 60.927 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -435,52 +542,51 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -NEX sp3_sp3_4 C16 C1 C2 C3 -60.000 10.0 3 -NEX sp3_sp3_93 C17 C1 C16 H163 180.000 10.0 3 -NEX sp3_sp3_102 C16 C1 C17 H173 180.000 10.0 3 -NEX sp3_sp3_86 C2 C1 C16 H162 -60.000 10.0 3 -NEX sp2_sp2_15 H11 C11 C12 C13 0.000 5.0 2 -NEX sp2_sp2_19 H12 C12 C13 C14 0.000 5.0 2 -NEX sp2_sp3_19 C12 C13 C20 H201 0.000 10.0 6 -NEX sp2_sp3_21 C12 C13 C20 H203 -120.000 10.0 6 -NEX sp2_sp2_27 H14 C14 C15 C35 0.000 5.0 2 -NEX sp2_sp2_31 H15 C15 C35 C34 0.000 5.0 2 -NEX sp3_sp3_11 C1 C2 C3 O3 60.000 10.0 3 -NEX sp3_sp3_40 C36 C21 C22 C23 -60.000 10.0 3 -NEX sp3_sp3_127 C22 C21 C36 H361 180.000 10.0 3 -NEX sp3_sp3_135 C37 C21 C36 H363 180.000 10.0 3 -NEX sp3_sp3_144 C36 C21 C37 H373 180.000 10.0 3 -NEX sp3_sp3_47 C21 C22 C23 O23 60.000 10.0 3 -NEX sp3_sp3_58 O23 C23 C24 C25 -60.000 10.0 3 -NEX sp3_sp3_147 H23 C23 O23 H1 -60.000 10.0 3 -NEX sp3_sp3_65 C23 C24 C25 C38 60.000 10.0 3 -NEX sp3_sp3_77 C38 C25 C26 C27 60.000 10.0 3 -NEX sp3_sp3_150 C24 C25 C38 H383 60.000 10.0 3 -NEX sp2_sp3_27 C28 C27 C26 O24 -120.000 10.0 6 -NEX sp2_sp3_28 H27 C27 C26 C21 180.000 10.0 6 -NEX sp2_sp3_8 C5 C6 C1 C17 120.000 10.0 6 -NEX sp2_sp2_36 H27 C27 C28 H28 180.000 5.0 2 -NEX sp2_sp2_40 H28 C28 C29 C39 180.000 5.0 2 -NEX sp3_sp3_105 H3 C3 O3 HO3 -60.000 10.0 3 -NEX sp3_sp3_22 O3 C3 C4 C5 -60.000 10.0 3 -NEX sp2_sp3_32 C28 C29 C39 H392 120.000 10.0 6 -NEX sp2_sp3_34 C30 C29 C39 H391 180.000 10.0 6 -NEX sp2_sp2_48 H30 C30 C31 H31 180.000 5.0 2 -NEX sp2_sp2_52 H31 C31 C32 H32 180.000 5.0 2 -NEX sp2_sp2_56 H32 C32 C33 C40 180.000 5.0 2 -NEX sp2_sp3_38 C32 C33 C40 H402 120.000 10.0 6 -NEX sp2_sp3_40 C34 C33 C40 H401 180.000 10.0 6 -NEX sp2_sp2_64 H34 C34 C35 H35 180.000 5.0 2 -NEX sp3_sp3_29 C3 C4 C5 C18 60.000 10.0 3 -NEX sp3_sp3_110 H182 C18 C5 C6 180.000 10.0 3 -NEX other_tor_2 C8 C7 C6 C5 -90.000 10.0 1 -NEX sp2_sp3_5 C7 C6 C5 C18 -60.000 10.0 6 -NEX other_tor_3 C6 C7 C8 C9 90.000 10.0 1 -NEX sp2_sp2_1 C7 C8 C9 C10 180.000 5.0 2 -NEX sp2_sp2_3 H8 C8 C9 C10 0.000 5.0 2 -NEX sp2_sp3_15 C8 C9 C19 H193 -120.000 10.0 6 -NEX sp2_sp2_7 H10 C10 C9 C8 0.000 5.0 2 -NEX sp2_sp2_11 H10 C10 C11 C12 0.000 5.0 2 +NEX sp3_sp3_1 C16 C1 C2 C3 -60.000 10.0 3 +NEX sp3_sp3_2 C17 C1 C16 H161 -60.000 10.0 3 +NEX sp3_sp3_3 C16 C1 C17 H171 -60.000 10.0 3 +NEX sp2_sp3_1 C7 C6 C1 C16 60.000 20.0 6 +NEX sp2_sp2_1 C10 C11 C12 C13 180.000 5.0 2 +NEX sp2_sp2_2 C11 C12 C13 C14 180.000 5.0 2 +NEX sp2_sp2_3 C12 C13 C14 C15 0.000 5.0 2 +NEX sp2_sp3_2 C12 C13 C20 H201 0.000 20.0 6 +NEX sp2_sp2_4 C13 C14 C15 C35 180.000 5.0 2 +NEX sp2_sp2_5 C14 C15 C35 C34 180.000 5.0 2 +NEX sp3_sp3_4 C1 C2 C3 O3 60.000 10.0 3 +NEX sp3_sp3_5 C36 C21 C22 C23 -60.000 10.0 3 +NEX sp3_sp3_6 C36 C21 C26 C27 60.000 10.0 3 +NEX sp3_sp3_7 C37 C21 C36 H361 -60.000 10.0 3 +NEX sp3_sp3_8 C36 C21 C37 H371 -60.000 10.0 3 +NEX sp3_sp3_9 C21 C22 C23 O23 60.000 10.0 3 +NEX sp3_sp3_10 O23 C23 C24 C25 -60.000 10.0 3 +NEX sp3_sp3_11 C22 C23 O23 H1 180.000 10.0 3 +NEX sp3_sp3_12 C23 C24 C25 C38 60.000 10.0 3 +NEX sp3_sp3_13 C38 C25 C26 C27 60.000 10.0 3 +NEX sp3_sp3_14 C24 C25 C38 H381 180.000 10.0 3 +NEX sp2_sp3_3 C28 C27 C26 C21 0.000 20.0 6 +NEX sp2_sp3_4 C28 C27 C26 C25 120.000 20.0 6 +NEX sp3_sp3_15 C27 C26 O24 C25 60.000 10.0 3 +NEX sp2_sp2_6 C26 C27 C28 H28 0.000 5.0 2 +NEX sp2_sp2_7 C27 C28 C29 C30 180.000 5.0 2 +NEX sp3_sp3_16 C2 C3 O3 HO3 180.000 10.0 3 +NEX sp3_sp3_17 O3 C3 C4 C5 -60.000 10.0 3 +NEX sp2_sp2_8 C28 C29 C30 C31 0.000 5.0 2 +NEX sp2_sp3_5 C28 C29 C39 H392 120.000 20.0 6 +NEX sp2_sp2_9 C29 C30 C31 C32 180.000 5.0 2 +NEX sp2_sp2_10 C30 C31 C32 C33 180.000 5.0 2 +NEX sp2_sp2_11 C31 C32 C33 C34 180.000 5.0 2 +NEX sp2_sp2_12 C32 C33 C34 C35 0.000 5.0 2 +NEX sp2_sp3_6 C32 C33 C40 H402 120.000 20.0 6 +NEX sp2_sp2_13 C33 C34 C35 C15 180.000 5.0 2 +NEX sp3_sp3_18 C3 C4 C5 C18 60.000 10.0 3 +NEX sp3_sp3_19 H181 C18 C5 O4 60.000 10.0 3 +NEX sp3_sp3_20 C18 C5 O4 HO4 -60.000 10.0 3 +NEX sp2_sp3_7 C7 C6 C5 C18 -60.000 20.0 6 +NEX sp2_sp2_14 C7 C8 C9 C10 180.000 5.0 2 +NEX sp2_sp3_8 C8 C9 C19 H191 0.000 20.0 6 +NEX sp2_sp2_15 C11 C10 C9 C8 180.000 5.0 2 +NEX sp2_sp2_16 C9 C10 C11 C12 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -489,109 +595,133 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -NEX chir_1 C1 C6 C2 C16 both -NEX chir_2 C3 O3 C4 C2 positive -NEX chir_3 C5 O4 C6 C4 negative -NEX chir_4 C21 C26 C22 C36 both -NEX chir_5 C23 O23 C24 C22 positive -NEX chir_6 C25 O24 C26 C24 negative -NEX chir_7 C26 O24 C25 C21 positive +NEX chir_1 C3 O3 C4 C2 positive +NEX chir_2 C5 O4 C6 C4 negative +NEX chir_3 C23 O23 C24 C22 positive +NEX chir_4 C25 O24 C26 C24 negative +NEX chir_5 C26 O24 C25 C21 positive +NEX chir_6 C1 C6 C2 C16 both +NEX chir_7 C21 C26 C22 C36 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -NEX plan-1 C1 0.020 -NEX plan-1 C5 0.020 -NEX plan-1 C6 0.020 -NEX plan-1 C7 0.020 -NEX plan-2 C7 0.020 -NEX plan-2 C8 0.020 -NEX plan-2 C9 0.020 -NEX plan-2 H8 0.020 -NEX plan-3 C10 0.020 -NEX plan-3 C19 0.020 -NEX plan-3 C8 0.020 -NEX plan-3 C9 0.020 -NEX plan-4 C10 0.020 -NEX plan-4 C11 0.020 -NEX plan-4 C9 0.020 -NEX plan-4 H10 0.020 -NEX plan-5 C10 0.020 -NEX plan-5 C11 0.020 -NEX plan-5 C12 0.020 -NEX plan-5 H11 0.020 -NEX plan-6 C11 0.020 -NEX plan-6 C12 0.020 -NEX plan-6 C13 0.020 -NEX plan-6 H12 0.020 -NEX plan-7 C12 0.020 -NEX plan-7 C13 0.020 -NEX plan-7 C14 0.020 -NEX plan-7 C20 0.020 -NEX plan-8 C13 0.020 -NEX plan-8 C14 0.020 -NEX plan-8 C15 0.020 -NEX plan-8 H14 0.020 -NEX plan-9 C14 0.020 -NEX plan-9 C15 0.020 -NEX plan-9 C35 0.020 -NEX plan-9 H15 0.020 -NEX plan-10 C26 0.020 -NEX plan-10 C27 0.020 -NEX plan-10 C28 0.020 -NEX plan-10 H27 0.020 -NEX plan-11 C27 0.020 -NEX plan-11 C28 0.020 -NEX plan-11 C29 0.020 -NEX plan-11 H28 0.020 -NEX plan-12 C28 0.020 -NEX plan-12 C29 0.020 -NEX plan-12 C30 0.020 -NEX plan-12 C39 0.020 -NEX plan-13 C29 0.020 -NEX plan-13 C30 0.020 -NEX plan-13 C31 0.020 -NEX plan-13 H30 0.020 -NEX plan-14 C30 0.020 -NEX plan-14 C31 0.020 -NEX plan-14 C32 0.020 -NEX plan-14 H31 0.020 -NEX plan-15 C31 0.020 -NEX plan-15 C32 0.020 -NEX plan-15 C33 0.020 -NEX plan-15 H32 0.020 -NEX plan-16 C32 0.020 -NEX plan-16 C33 0.020 -NEX plan-16 C34 0.020 -NEX plan-16 C40 0.020 -NEX plan-17 C33 0.020 -NEX plan-17 C34 0.020 -NEX plan-17 C35 0.020 -NEX plan-17 H34 0.020 -NEX plan-18 C15 0.020 -NEX plan-18 C34 0.020 -NEX plan-18 C35 0.020 -NEX plan-18 H35 0.020 +NEX plan-1 C1 0.020 +NEX plan-1 C5 0.020 +NEX plan-1 C6 0.020 +NEX plan-1 C7 0.020 +NEX plan-2 C7 0.020 +NEX plan-2 C8 0.020 +NEX plan-2 C9 0.020 +NEX plan-2 H8 0.020 +NEX plan-3 C10 0.020 +NEX plan-3 C19 0.020 +NEX plan-3 C8 0.020 +NEX plan-3 C9 0.020 +NEX plan-4 C10 0.020 +NEX plan-4 C11 0.020 +NEX plan-4 C9 0.020 +NEX plan-4 H10 0.020 +NEX plan-5 C10 0.020 +NEX plan-5 C11 0.020 +NEX plan-5 C12 0.020 +NEX plan-5 H11 0.020 +NEX plan-6 C11 0.020 +NEX plan-6 C12 0.020 +NEX plan-6 C13 0.020 +NEX plan-6 H12 0.020 +NEX plan-7 C12 0.020 +NEX plan-7 C13 0.020 +NEX plan-7 C14 0.020 +NEX plan-7 C20 0.020 +NEX plan-8 C13 0.020 +NEX plan-8 C14 0.020 +NEX plan-8 C15 0.020 +NEX plan-8 H14 0.020 +NEX plan-9 C14 0.020 +NEX plan-9 C15 0.020 +NEX plan-9 C35 0.020 +NEX plan-9 H15 0.020 +NEX plan-10 C26 0.020 +NEX plan-10 C27 0.020 +NEX plan-10 C28 0.020 +NEX plan-10 H27 0.020 +NEX plan-11 C27 0.020 +NEX plan-11 C28 0.020 +NEX plan-11 C29 0.020 +NEX plan-11 H28 0.020 +NEX plan-12 C28 0.020 +NEX plan-12 C29 0.020 +NEX plan-12 C30 0.020 +NEX plan-12 C39 0.020 +NEX plan-13 C29 0.020 +NEX plan-13 C30 0.020 +NEX plan-13 C31 0.020 +NEX plan-13 H30 0.020 +NEX plan-14 C30 0.020 +NEX plan-14 C31 0.020 +NEX plan-14 C32 0.020 +NEX plan-14 H31 0.020 +NEX plan-15 C31 0.020 +NEX plan-15 C32 0.020 +NEX plan-15 C33 0.020 +NEX plan-15 H32 0.020 +NEX plan-16 C32 0.020 +NEX plan-16 C33 0.020 +NEX plan-16 C34 0.020 +NEX plan-16 C40 0.020 +NEX plan-17 C33 0.020 +NEX plan-17 C34 0.020 +NEX plan-17 C35 0.020 +NEX plan-17 H34 0.020 +NEX plan-18 C15 0.020 +NEX plan-18 C34 0.020 +NEX plan-18 C35 0.020 +NEX plan-18 H35 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +NEX ring-1 C1 NO +NEX ring-1 C2 NO +NEX ring-1 C3 NO +NEX ring-1 C4 NO +NEX ring-1 C5 NO +NEX ring-1 C6 NO +NEX ring-2 C21 NO +NEX ring-2 C22 NO +NEX ring-2 C23 NO +NEX ring-2 C24 NO +NEX ring-2 C25 NO +NEX ring-2 C26 NO +NEX ring-3 C25 NO +NEX ring-3 C26 NO +NEX ring-3 O24 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -NEX SMILES ACDLabs 10.04 OC3CC(\C(=C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(\C=C\C12OC2(C)CC(O)CC1(C)C)C)C)C)C)C(O)(C)C3)(C)C -NEX SMILES_CANONICAL CACTVS 3.341 CC(=C/C=C/C=C(C)/C=C/C=C(C)/[CH]=[C@@]=[C]1C(C)(C)C[C@H](O)C[C@@]1(C)O)\C=C\C=C(C)/C=C/[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C -NEX SMILES CACTVS 3.341 CC(=CC=CC=C(C)C=CC=C(C)[CH]=[C]=[C]1C(C)(C)C[CH](O)C[C]1(C)O)C=CC=C(C)C=C[C]23O[C]2(C)C[CH](O)CC3(C)C -NEX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C\C(=C/C=C/C=C(\C)/C=C/C=C(C)C=C=C1C(C[C@@H](C[C@@]1(C)O)O)(C)C)\C=C\C=C(\C)/C=C/[C@]23C(C[C@@H](C[C@]2(O3)C)O)(C)C -NEX SMILES "OpenEye OEToolkits" 1.5.0 CC(=CC=CC=C(C)C=CC=C(C)C=C=C1C(CC(CC1(C)O)O)(C)C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C -NEX InChI InChI 1.03 InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22-,33-,34-,38+,39+,40-/m0/s1 -NEX InChIKey InChI 1.03 PGYAYSRVSAJXTE-OQASCVKESA-N +NEX SMILES ACDLabs 10.04 "OC3CC(\C(=C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(\C=C\C12OC2(C)CC(O)CC1(C)C)C)C)C)C)C(O)(C)C3)(C)C" +NEX SMILES_CANONICAL CACTVS 3.341 "CC(=C/C=C/C=C(C)/C=C/C=C(C)/[CH]=[C@@]=[C]1C(C)(C)C[C@H](O)C[C@@]1(C)O)\C=C\C=C(C)/C=C/[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C" +NEX SMILES CACTVS 3.341 "CC(=CC=CC=C(C)C=CC=C(C)[CH]=[C]=[C]1C(C)(C)C[CH](O)C[C]1(C)O)C=CC=C(C)C=C[C]23O[C]2(C)C[CH](O)CC3(C)C" +NEX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C\C(=C/C=C/C=C(\C)/C=C/C=C(C)C=C=C1C(C[C@@H](C[C@@]1(C)O)O)(C)C)\C=C\C=C(\C)/C=C/[C@]23C(C[C@@H](C[C@]2(O3)C)O)(C)C" +NEX SMILES "OpenEye OEToolkits" 1.5.0 "CC(=CC=CC=C(C)C=CC=C(C)C=C=C1C(CC(CC1(C)O)O)(C)C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C" +NEX InChI InChI 1.03 "InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22-,33-,34-,38+,39+,40-/m0/s1" +NEX InChIKey InChI 1.03 PGYAYSRVSAJXTE-OQASCVKESA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -NEX acedrg 243 "dictionary generator" -NEX acedrg_database 11 "data source" -NEX rdkit 2017.03.2 "Chemoinformatics tool" -NEX refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NEX acedrg 326 "dictionary generator" +NEX acedrg_database 12 "data source" +NEX rdkit 2023.03.3 "Chemoinformatics tool" +NEX servalcat 0.4.120 'optimization tool' diff --git a/n/NH8.cif b/n/NH8.cif index b315faed9..85e3b130a 100644 --- a/n/NH8.cif +++ b/n/NH8.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,139 +7,199 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NH8 NH8 3-{2-[(S)-(4-cyanophenyl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]-5-nitro-1-benzofuran-7-yl}benzonitrile NON-POLYMER 53 36 . -# +NH8 NH8 "3-{2-[(S)-(4-cyanophenyl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]-5-nitro-1-benzofuran-7-yl}benzonitrile" NON-POLYMER 53 36 . + data_comp_NH8 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NH8 C2 C CR15 0 72.505 80.927 2.926 -NH8 C7 C CT 0 69.948 80.150 0.364 -NH8 C10 C CR5 0 68.563 79.695 0.696 -NH8 C11 C CR15 0 67.579 80.305 1.453 -NH8 C12 C CR56 0 66.434 79.444 1.439 -NH8 C13 C CR16 0 65.162 79.503 2.010 -NH8 C14 C CR6 0 64.279 78.452 1.769 -NH8 C15 C CR16 0 64.638 77.361 0.980 -NH8 C16 C CR6 0 65.907 77.295 0.407 -NH8 C21 C CR6 0 70.623 79.142 -0.594 -NH8 C22 C CR16 0 71.187 77.962 -0.100 -NH8 C24 C CR6 0 71.830 77.283 -2.302 -NH8 C27 C CSP 0 72.456 76.326 -3.178 -NH8 C31 C CR6 0 66.282 76.130 -0.434 -NH8 C32 C CR16 0 65.500 75.778 -1.529 -NH8 C33 C CR16 0 65.836 74.693 -2.325 -NH8 C34 C CR16 0 66.959 73.942 -2.042 -NH8 C35 C CR6 0 67.756 74.277 -0.953 -NH8 N1 N NT 0 72.107 80.903 1.618 -NH8 N3 N NRD5 0 71.589 80.461 3.746 -NH8 C4 C CR15 0 70.531 80.112 2.932 -NH8 C5 C CR5 0 70.781 80.366 1.619 -NH8 C6 C CH3 0 72.955 81.372 0.522 -NH8 O8 O OH1 0 69.774 81.420 -0.287 -NH8 O9 O O2 0 68.092 78.504 0.189 -NH8 C17 C CR56 0 66.799 78.338 0.639 -NH8 C23 C CR16 0 71.784 77.049 -0.934 -NH8 C25 C CR16 0 71.272 78.442 -2.822 -NH8 C26 C CR16 0 70.669 79.357 -1.973 -NH8 N28 N NSP 0 72.957 75.522 -3.830 -NH8 C36 C CR16 0 67.416 75.369 -0.151 -NH8 C37 C CSP 0 68.932 73.497 -0.649 -NH8 N38 N NSP 0 69.929 72.951 -0.462 -NH8 N41 N N 1 62.947 78.498 2.358 -NH8 O42 O OC -1 62.851 78.497 3.575 -NH8 O43 O O 0 61.983 78.534 1.609 -NH8 H2 H H 0 73.348 81.244 3.200 -NH8 H11 H H 0 67.652 81.127 1.908 -NH8 H13 H H 0 64.909 80.239 2.546 -NH8 H15 H H 0 64.028 76.658 0.827 -NH8 H22 H H 0 71.161 77.786 0.826 -NH8 H32 H H 0 64.728 76.284 -1.733 -NH8 H33 H H 0 65.293 74.467 -3.065 -NH8 H34 H H 0 67.182 73.207 -2.586 -NH8 H4 H H 0 69.728 79.747 3.258 -NH8 H6 H H 0 72.903 80.751 -0.218 -NH8 H6A H H 0 73.873 81.431 0.828 -NH8 H6B H H 0 72.655 82.247 0.234 -NH8 HO8 H H 0 70.499 81.746 -0.566 -NH8 H23 H H 0 72.161 76.266 -0.574 -NH8 H25 H H 0 71.298 78.609 -3.748 -NH8 H26 H H 0 70.294 80.141 -2.337 -NH8 H36 H H 0 67.956 75.596 0.587 +NH8 C2 C2 C CR15 0 72.501 81.019 2.977 +NH8 C7 C7 C CT 0 69.999 80.118 0.394 +NH8 C10 C10 C CR5 0 68.579 79.674 0.735 +NH8 C11 C11 C CR15 0 67.622 80.283 1.518 +NH8 C12 C12 C CR56 0 66.459 79.440 1.486 +NH8 C13 C13 C CR16 0 65.197 79.510 2.070 +NH8 C14 C14 C CR6 0 64.301 78.499 1.810 +NH8 C15 C15 C CR16 0 64.642 77.444 0.978 +NH8 C16 C16 C CR6 0 65.906 77.302 0.389 +NH8 C21 C21 C CR6 0 70.668 79.084 -0.556 +NH8 C22 C22 C CR16 0 71.175 77.892 -0.035 +NH8 C24 C24 C CR6 0 71.881 77.183 -2.202 +NH8 C27 C27 C CSP 0 72.508 76.201 -3.049 +NH8 C31 C31 C CR6 0 66.230 76.155 -0.518 +NH8 C32 C32 C CR16 0 65.252 75.505 -1.276 +NH8 C33 C33 C CR16 0 65.560 74.424 -2.097 +NH8 C34 C34 C CR16 0 66.844 73.921 -2.142 +NH8 C35 C35 C CR6 0 67.825 74.520 -1.366 +NH8 N1 N1 N NH0 0 72.101 81.016 1.685 +NH8 N3 N3 N N20 0 71.629 80.432 3.762 +NH8 C4 C4 C CR15 0 70.614 80.031 2.923 +NH8 C5 C5 C CR5 0 70.862 80.392 1.623 +NH8 C6 C6 C CH3 0 72.883 81.602 0.603 +NH8 O8 O8 O OH1 0 69.641 81.351 -0.249 +NH8 O9 O9 O O 0 68.072 78.510 0.203 +NH8 C17 C17 C CR56 0 66.783 78.356 0.661 +NH8 C23 C23 C CR16 0 71.771 76.955 -0.841 +NH8 C25 C25 C CR16 0 71.388 78.356 -2.748 +NH8 C26 C26 C CR16 0 70.786 79.293 -1.930 +NH8 N28 N28 N NSP 0 73.006 75.422 -3.720 +NH8 C36 C36 C CR16 0 67.513 75.604 -0.555 +NH8 C37 C37 C CSP 0 69.177 74.017 -1.392 +NH8 N38 N38 N NSP 0 70.249 73.620 -1.412 +NH8 N41 N41 N NH0 1 62.956 78.548 2.416 +NH8 O42 O42 O OC -1 62.662 79.492 3.138 +NH8 O43 O43 O O 0 62.163 77.644 2.185 +NH8 H2 H2 H H 0 73.322 81.402 3.271 +NH8 H11 H11 H H 0 67.714 81.101 1.992 +NH8 H13 H13 H H 0 64.975 80.236 2.626 +NH8 H15 H15 H H 0 64.015 76.760 0.831 +NH8 H22 H22 H H 0 71.104 77.720 0.890 +NH8 H32 H32 H H 0 64.369 75.837 -1.279 +NH8 H33 H33 H H 0 64.880 74.025 -2.623 +NH8 H34 H34 H H 0 67.048 73.183 -2.692 +NH8 H4 H4 H H 0 69.854 79.586 3.219 +NH8 H6 H6 H H 0 72.788 81.060 -0.199 +NH8 H6A H6A H H 0 73.820 81.636 0.858 +NH8 H6B H6B H H 0 72.564 82.503 0.424 +NH8 HO8 HO8 H H 0 70.323 81.739 -0.544 +NH8 H23 H23 H H 0 72.105 76.158 -0.464 +NH8 H25 H25 H H 0 71.459 78.517 -3.674 +NH8 H26 H26 H H 0 70.455 80.089 -2.313 +NH8 H36 H36 H H 0 68.198 75.996 -0.034 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NH8 C2 C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +NH8 C7 C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(OH) +NH8 C10 C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[5a]C[6a]O){2|C<3>} +NH8 C11 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>} +NH8 C12 C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<4>,1|N<3>,2|C<3>} +NH8 C13 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]N)(H){1|O<2>,2|C<3>,2|H<1>} +NH8 C14 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(NOO){3|C<3>} +NH8 C15 C[6a](C[6a]C[5a,6a]C[6a])(C[6a]C[6a]N)(H){1|H<1>,1|O<2>,3|C<3>} +NH8 C16 C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]2)(C[6a]C[6a]H){1|N<3>,2|H<1>,5|C<3>} +NH8 C21 C[6a](C[6a]C[6a]H)2(CC[5a]2O){1|C<3>,2|H<1>} +NH8 C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +NH8 C24 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +NH8 C27 C(C[6a]C[6a]2)(N) +NH8 C31 C[6a](C[6a]C[5a,6a]C[6a])(C[6a]C[6a]H)2{1|C<2>,1|O<2>,2|H<1>,3|C<3>} +NH8 C32 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +NH8 C33 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|C<3>} +NH8 C34 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +NH8 C35 C[6a](C[6a]C[6a]H)2(CN){1|H<1>,2|C<3>} +NH8 N1 N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){1|H<1>} +NH8 N3 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|C<4>} +NH8 C4 C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +NH8 C5 C[5a](CC[5a]C[6a]O)(C[5a]N[5a]H)(N[5a]C[5a]C){1|H<1>} +NH8 C6 C(N[5a]C[5a]2)(H)3 +NH8 O8 O(CC[5a]2C[6a])(H) +NH8 O9 O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>} +NH8 C17 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,3|C<3>,3|H<1>} +NH8 C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +NH8 C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +NH8 C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +NH8 N28 N(CC[6a]) +NH8 C36 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +NH8 C37 C(C[6a]C[6a]2)(N) +NH8 N38 N(CC[6a]) +NH8 N41 N(C[6a]C[6a]2)(O)2 +NH8 O42 O(NC[6a]O) +NH8 O43 O(NC[6a]O) +NH8 H2 H(C[5a]N[5a]2) +NH8 H11 H(C[5a]C[5a,6a]C[5a]) +NH8 H13 H(C[6a]C[5a,6a]C[6a]) +NH8 H15 H(C[6a]C[6a]2) +NH8 H22 H(C[6a]C[6a]2) +NH8 H32 H(C[6a]C[6a]2) +NH8 H33 H(C[6a]C[6a]2) +NH8 H34 H(C[6a]C[6a]2) +NH8 H4 H(C[5a]C[5a]N[5a]) +NH8 H6 H(CN[5a]HH) +NH8 H6A H(CN[5a]HH) +NH8 H6B H(CN[5a]HH) +NH8 HO8 H(OC) +NH8 H23 H(C[6a]C[6a]2) +NH8 H25 H(C[6a]C[6a]2) +NH8 H26 H(C[6a]C[6a]2) +NH8 H36 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NH8 C2 N1 SINGLE y 1.368 0.0147 1.368 0.0147 -NH8 C2 N3 DOUBLE y 1.314 0.0110 1.314 0.0110 -NH8 C7 C10 SINGLE n 1.490 0.0112 1.490 0.0112 -NH8 C7 C21 SINGLE n 1.535 0.0100 1.535 0.0100 -NH8 C7 C5 SINGLE n 1.515 0.0100 1.515 0.0100 -NH8 C7 O8 SINGLE n 1.431 0.0200 1.431 0.0200 -NH8 C10 C11 DOUBLE y 1.372 0.0200 1.372 0.0200 -NH8 C10 O9 SINGLE y 1.373 0.0100 1.373 0.0100 -NH8 C11 C12 SINGLE y 1.437 0.0200 1.437 0.0200 -NH8 C12 C13 DOUBLE y 1.393 0.0100 1.393 0.0100 -NH8 C12 C17 SINGLE y 1.411 0.0200 1.411 0.0200 -NH8 C13 C14 SINGLE y 1.390 0.0111 1.390 0.0111 -NH8 C14 C15 DOUBLE y 1.390 0.0107 1.390 0.0107 -NH8 C14 N41 SINGLE n 1.457 0.0200 1.457 0.0200 -NH8 C15 C16 SINGLE y 1.390 0.0100 1.390 0.0100 -NH8 C16 C31 SINGLE n 1.485 0.0100 1.485 0.0100 -NH8 C16 C17 DOUBLE y 1.388 0.0100 1.388 0.0100 -NH8 C21 C22 DOUBLE y 1.389 0.0100 1.389 0.0100 -NH8 C21 C26 SINGLE y 1.389 0.0100 1.389 0.0100 -NH8 C22 C23 SINGLE y 1.369 0.0100 1.369 0.0100 -NH8 C24 C27 SINGLE n 1.441 0.0112 1.441 0.0112 -NH8 C24 C23 DOUBLE y 1.386 0.0100 1.386 0.0100 -NH8 C24 C25 SINGLE y 1.386 0.0100 1.386 0.0100 -NH8 C27 N28 TRIPLE n 1.149 0.0200 1.149 0.0200 -NH8 C31 C32 DOUBLE y 1.388 0.0100 1.388 0.0100 -NH8 C31 C36 SINGLE y 1.391 0.0108 1.391 0.0108 -NH8 C32 C33 SINGLE y 1.384 0.0100 1.384 0.0100 -NH8 C33 C34 DOUBLE y 1.377 0.0100 1.377 0.0100 -NH8 C34 C35 SINGLE y 1.386 0.0100 1.386 0.0100 -NH8 C35 C36 DOUBLE y 1.393 0.0100 1.393 0.0100 -NH8 C35 C37 SINGLE n 1.443 0.0100 1.443 0.0100 -NH8 N1 C5 SINGLE y 1.421 0.0200 1.421 0.0200 -NH8 N1 C6 SINGLE n 1.461 0.0100 1.461 0.0100 -NH8 N3 C4 SINGLE y 1.379 0.0100 1.379 0.0100 -NH8 C4 C5 DOUBLE y 1.351 0.0200 1.351 0.0200 -NH8 O9 C17 SINGLE y 1.379 0.0100 1.379 0.0100 -NH8 C25 C26 DOUBLE y 1.383 0.0100 1.383 0.0100 -NH8 C37 N38 TRIPLE n 1.149 0.0200 1.149 0.0200 -NH8 N41 O42 SINGLE n 1.221 0.0162 1.221 0.0162 -NH8 N41 O43 DOUBLE n 1.221 0.0162 1.221 0.0162 -NH8 C2 H2 SINGLE n 1.082 0.0130 0.941 0.0173 -NH8 C11 H11 SINGLE n 1.082 0.0130 0.942 0.0149 -NH8 C13 H13 SINGLE n 1.082 0.0130 0.944 0.0180 -NH8 C15 H15 SINGLE n 1.082 0.0130 0.943 0.0184 -NH8 C22 H22 SINGLE n 1.082 0.0130 0.943 0.0173 -NH8 C32 H32 SINGLE n 1.082 0.0130 0.945 0.0170 -NH8 C33 H33 SINGLE n 1.082 0.0130 0.945 0.0124 -NH8 C34 H34 SINGLE n 1.082 0.0130 0.941 0.0168 -NH8 C4 H4 SINGLE n 1.082 0.0130 0.942 0.0176 -NH8 C6 H6 SINGLE n 1.089 0.0100 0.969 0.0162 -NH8 C6 H6A SINGLE n 1.089 0.0100 0.969 0.0162 -NH8 C6 H6B SINGLE n 1.089 0.0100 0.969 0.0162 -NH8 O8 HO8 SINGLE n 0.970 0.0120 0.847 0.0200 -NH8 C23 H23 SINGLE n 1.082 0.0130 0.941 0.0168 -NH8 C25 H25 SINGLE n 1.082 0.0130 0.941 0.0168 -NH8 C26 H26 SINGLE n 1.082 0.0130 0.943 0.0173 -NH8 C36 H36 SINGLE n 1.082 0.0130 0.942 0.0131 +NH8 C2 N1 SINGLE y 1.353 0.0100 1.353 0.0100 +NH8 C2 N3 DOUBLE y 1.314 0.0100 1.314 0.0100 +NH8 C7 C10 SINGLE n 1.520 0.0100 1.520 0.0100 +NH8 C7 C21 SINGLE n 1.540 0.0115 1.540 0.0115 +NH8 C7 C5 SINGLE n 1.516 0.0100 1.516 0.0100 +NH8 C7 O8 SINGLE n 1.429 0.0150 1.429 0.0150 +NH8 C10 C11 DOUBLE y 1.380 0.0197 1.380 0.0197 +NH8 C10 O9 SINGLE y 1.374 0.0100 1.374 0.0100 +NH8 C11 C12 SINGLE y 1.439 0.0100 1.439 0.0100 +NH8 C12 C13 DOUBLE y 1.396 0.0100 1.396 0.0100 +NH8 C12 C17 SINGLE y 1.403 0.0161 1.403 0.0161 +NH8 C13 C14 SINGLE y 1.374 0.0100 1.374 0.0100 +NH8 C14 C15 DOUBLE y 1.380 0.0100 1.380 0.0100 +NH8 C14 N41 SINGLE n 1.464 0.0100 1.464 0.0100 +NH8 C15 C16 SINGLE y 1.384 0.0146 1.384 0.0146 +NH8 C16 C31 SINGLE n 1.483 0.0100 1.483 0.0100 +NH8 C16 C17 DOUBLE y 1.391 0.0100 1.391 0.0100 +NH8 C21 C22 DOUBLE y 1.391 0.0100 1.391 0.0100 +NH8 C21 C26 SINGLE y 1.391 0.0100 1.391 0.0100 +NH8 C22 C23 SINGLE y 1.372 0.0100 1.372 0.0100 +NH8 C24 C27 SINGLE n 1.440 0.0107 1.440 0.0107 +NH8 C24 C23 DOUBLE y 1.386 0.0113 1.386 0.0113 +NH8 C24 C25 SINGLE y 1.386 0.0113 1.386 0.0113 +NH8 C27 N28 TRIPLE n 1.143 0.0104 1.143 0.0104 +NH8 C31 C32 DOUBLE y 1.390 0.0100 1.390 0.0100 +NH8 C31 C36 SINGLE y 1.392 0.0100 1.392 0.0100 +NH8 C32 C33 SINGLE y 1.390 0.0151 1.390 0.0151 +NH8 C33 C34 DOUBLE y 1.382 0.0121 1.382 0.0121 +NH8 C34 C35 SINGLE y 1.390 0.0127 1.390 0.0127 +NH8 C35 C36 DOUBLE y 1.391 0.0100 1.391 0.0100 +NH8 C35 C37 SINGLE n 1.443 0.0100 1.443 0.0100 +NH8 N1 C5 SINGLE y 1.382 0.0100 1.382 0.0100 +NH8 N1 C6 SINGLE n 1.456 0.0100 1.456 0.0100 +NH8 N3 C4 SINGLE y 1.377 0.0100 1.377 0.0100 +NH8 C4 C5 DOUBLE y 1.353 0.0200 1.353 0.0200 +NH8 O9 C17 SINGLE y 1.373 0.0100 1.373 0.0100 +NH8 C25 C26 DOUBLE y 1.382 0.0100 1.382 0.0100 +NH8 C37 N38 TRIPLE n 1.143 0.0104 1.143 0.0104 +NH8 N41 O42 SINGLE n 1.222 0.0124 1.222 0.0124 +NH8 N41 O43 DOUBLE n 1.222 0.0124 1.222 0.0124 +NH8 C2 H2 SINGLE n 1.085 0.0150 0.953 0.0200 +NH8 C11 H11 SINGLE n 1.085 0.0150 0.950 0.0100 +NH8 C13 H13 SINGLE n 1.085 0.0150 0.942 0.0200 +NH8 C15 H15 SINGLE n 1.085 0.0150 0.943 0.0186 +NH8 C22 H22 SINGLE n 1.085 0.0150 0.944 0.0143 +NH8 C32 H32 SINGLE n 1.085 0.0150 0.945 0.0176 +NH8 C33 H33 SINGLE n 1.085 0.0150 0.948 0.0134 +NH8 C34 H34 SINGLE n 1.085 0.0150 0.943 0.0163 +NH8 C4 H4 SINGLE n 1.085 0.0150 0.929 0.0143 +NH8 C6 H6 SINGLE n 1.092 0.0100 0.972 0.0165 +NH8 C6 H6A SINGLE n 1.092 0.0100 0.972 0.0165 +NH8 C6 H6B SINGLE n 1.092 0.0100 0.972 0.0165 +NH8 O8 HO8 SINGLE n 0.972 0.0180 0.840 0.0100 +NH8 C23 H23 SINGLE n 1.085 0.0150 0.943 0.0163 +NH8 C25 H25 SINGLE n 1.085 0.0150 0.943 0.0163 +NH8 C26 H26 SINGLE n 1.085 0.0150 0.944 0.0143 +NH8 C36 H36 SINGLE n 1.085 0.0150 0.946 0.0103 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -148,98 +207,99 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NH8 N1 C2 N3 113.063 1.50 -NH8 N1 C2 H2 122.850 1.68 -NH8 N3 C2 H2 124.087 1.50 -NH8 C10 C7 C21 111.894 2.22 -NH8 C10 C7 C5 111.269 2.00 -NH8 C10 C7 O8 111.149 2.31 -NH8 C21 C7 C5 111.894 2.22 -NH8 C21 C7 O8 108.103 2.35 -NH8 C5 C7 O8 111.149 2.31 -NH8 C7 C10 C11 131.922 3.00 -NH8 C7 C10 O9 118.920 1.50 -NH8 C11 C10 O9 109.158 1.50 -NH8 C10 C11 C12 107.040 1.50 -NH8 C10 C11 H11 126.597 1.50 -NH8 C12 C11 H11 126.363 1.50 -NH8 C11 C12 C13 133.859 1.50 -NH8 C11 C12 C17 106.384 1.50 -NH8 C13 C12 C17 119.757 1.50 -NH8 C12 C13 C14 118.523 1.50 -NH8 C12 C13 H13 120.498 1.50 -NH8 C14 C13 H13 120.978 1.50 -NH8 C13 C14 C15 122.243 2.27 -NH8 C13 C14 N41 118.794 1.50 -NH8 C15 C14 N41 118.963 1.50 -NH8 C14 C15 C16 120.329 1.81 -NH8 C14 C15 H15 120.611 1.50 -NH8 C16 C15 H15 119.060 1.50 -NH8 C15 C16 C31 120.058 1.84 -NH8 C15 C16 C17 118.468 2.04 -NH8 C31 C16 C17 121.474 2.42 -NH8 C7 C21 C22 120.662 1.82 -NH8 C7 C21 C26 120.662 1.82 -NH8 C22 C21 C26 118.676 1.50 -NH8 C21 C22 C23 120.853 1.50 -NH8 C21 C22 H22 119.419 1.50 -NH8 C23 C22 H22 119.727 1.50 -NH8 C27 C24 C23 119.974 1.50 -NH8 C27 C24 C25 119.981 1.50 -NH8 C23 C24 C25 120.052 1.50 -NH8 C24 C27 N28 177.968 1.50 -NH8 C16 C31 C32 120.125 1.50 -NH8 C16 C31 C36 121.065 1.50 -NH8 C32 C31 C36 118.810 1.50 -NH8 C31 C32 C33 121.120 1.50 -NH8 C31 C32 H32 119.426 1.50 -NH8 C33 C32 H32 119.454 1.50 -NH8 C32 C33 C34 120.280 1.50 -NH8 C32 C33 H33 119.854 1.50 -NH8 C34 C33 H33 119.866 1.50 -NH8 C33 C34 C35 119.546 1.50 -NH8 C33 C34 H34 119.987 1.50 -NH8 C35 C34 H34 120.467 1.50 -NH8 C34 C35 C36 119.723 1.50 -NH8 C34 C35 C37 120.214 1.50 -NH8 C36 C35 C37 120.063 1.50 -NH8 C2 N1 C5 108.641 1.96 -NH8 C2 N1 C6 124.795 3.00 -NH8 C5 N1 C6 124.795 3.00 -NH8 C2 N3 C4 104.800 1.50 -NH8 N3 C4 C5 112.704 1.50 -NH8 N3 C4 H4 123.404 2.11 -NH8 C5 C4 H4 123.892 1.50 -NH8 C7 C5 N1 122.412 1.62 -NH8 C7 C5 C4 129.383 3.00 -NH8 N1 C5 C4 108.205 2.05 -NH8 N1 C6 H6 109.303 1.50 -NH8 N1 C6 H6A 109.303 1.50 -NH8 N1 C6 H6B 109.303 1.50 -NH8 H6 C6 H6A 109.448 1.52 -NH8 H6 C6 H6B 109.448 1.52 -NH8 H6A C6 H6B 109.448 1.52 -NH8 C7 O8 HO8 109.230 3.00 -NH8 C10 O9 C17 107.191 1.50 -NH8 C12 C17 C16 120.680 2.83 -NH8 C12 C17 O9 110.226 1.50 -NH8 C16 C17 O9 129.093 2.13 -NH8 C22 C23 C24 119.783 1.50 -NH8 C22 C23 H23 119.846 1.50 -NH8 C24 C23 H23 120.371 1.50 -NH8 C24 C25 C26 119.783 1.50 -NH8 C24 C25 H25 120.371 1.50 -NH8 C26 C25 H25 119.846 1.50 -NH8 C21 C26 C25 120.853 1.50 -NH8 C21 C26 H26 119.419 1.50 -NH8 C25 C26 H26 119.727 1.50 -NH8 C31 C36 C35 120.521 1.50 -NH8 C31 C36 H36 119.584 1.50 -NH8 C35 C36 H36 119.895 1.50 -NH8 C35 C37 N38 177.968 1.50 -NH8 C14 N41 O42 118.351 1.50 -NH8 C14 N41 O43 118.351 1.50 -NH8 O42 N41 O43 123.298 1.50 +NH8 N1 C2 N3 111.590 1.50 +NH8 N1 C2 H2 123.592 1.50 +NH8 N3 C2 H2 124.817 2.31 +NH8 C10 C7 C21 110.066 3.00 +NH8 C10 C7 C5 111.272 3.00 +NH8 C10 C7 O8 108.139 3.00 +NH8 C21 C7 C5 113.606 3.00 +NH8 C21 C7 O8 109.827 3.00 +NH8 C5 C7 O8 110.491 3.00 +NH8 C7 C10 C11 131.500 3.00 +NH8 C7 C10 O9 118.104 1.76 +NH8 C11 C10 O9 110.396 1.50 +NH8 C10 C11 C12 107.078 1.50 +NH8 C10 C11 H11 126.478 1.50 +NH8 C12 C11 H11 126.444 1.50 +NH8 C11 C12 C13 134.481 3.00 +NH8 C11 C12 C17 106.015 1.50 +NH8 C13 C12 C17 119.504 1.50 +NH8 C12 C13 C14 118.266 1.50 +NH8 C12 C13 H13 120.529 1.50 +NH8 C14 C13 H13 121.205 1.50 +NH8 C13 C14 C15 122.279 3.00 +NH8 C13 C14 N41 118.762 1.50 +NH8 C15 C14 N41 118.959 1.50 +NH8 C14 C15 C16 120.147 3.00 +NH8 C14 C15 H15 120.716 1.50 +NH8 C16 C15 H15 119.136 1.50 +NH8 C15 C16 C31 121.112 3.00 +NH8 C15 C16 C17 115.337 1.50 +NH8 C31 C16 C17 123.541 1.50 +NH8 C7 C21 C22 120.578 3.00 +NH8 C7 C21 C26 120.578 3.00 +NH8 C22 C21 C26 118.845 1.50 +NH8 C21 C22 C23 120.884 1.50 +NH8 C21 C22 H22 119.627 1.50 +NH8 C23 C22 H22 119.490 1.50 +NH8 C27 C24 C23 119.994 1.50 +NH8 C27 C24 C25 119.994 1.50 +NH8 C23 C24 C25 120.012 1.50 +NH8 C24 C27 N28 180.000 3.00 +NH8 C16 C31 C32 120.802 2.10 +NH8 C16 C31 C36 120.987 1.50 +NH8 C32 C31 C36 118.211 1.50 +NH8 C31 C32 C33 120.743 1.50 +NH8 C31 C32 H32 119.583 1.50 +NH8 C33 C32 H32 119.674 1.50 +NH8 C32 C33 C34 120.054 1.50 +NH8 C32 C33 H33 119.967 1.50 +NH8 C34 C33 H33 119.979 1.50 +NH8 C33 C34 C35 119.076 1.50 +NH8 C33 C34 H34 120.247 1.50 +NH8 C35 C34 H34 120.676 1.50 +NH8 C34 C35 C36 120.395 1.50 +NH8 C34 C35 C37 120.124 1.50 +NH8 C36 C35 C37 119.481 1.50 +NH8 C2 N1 C5 107.439 3.00 +NH8 C2 N1 C6 126.022 2.62 +NH8 C5 N1 C6 126.539 1.50 +NH8 C2 N3 C4 103.908 1.50 +NH8 N3 C4 C5 109.911 1.50 +NH8 N3 C4 H4 125.181 3.00 +NH8 C5 C4 H4 124.909 1.81 +NH8 C7 C5 N1 123.513 3.00 +NH8 C7 C5 C4 129.335 3.00 +NH8 N1 C5 C4 107.152 3.00 +NH8 N1 C6 H6 109.456 1.50 +NH8 N1 C6 H6A 109.456 1.50 +NH8 N1 C6 H6B 109.456 1.50 +NH8 H6 C6 H6A 109.457 2.81 +NH8 H6 C6 H6B 109.457 2.81 +NH8 H6A C6 H6B 109.457 2.81 +NH8 C7 O8 HO8 109.467 1.50 +NH8 C10 O9 C17 106.715 1.50 +NH8 C12 C17 C16 124.466 1.50 +NH8 C12 C17 O9 109.796 1.50 +NH8 C16 C17 O9 125.738 3.00 +NH8 C22 C23 C24 119.688 1.50 +NH8 C22 C23 H23 119.918 1.50 +NH8 C24 C23 H23 120.395 1.50 +NH8 C24 C25 C26 119.688 1.50 +NH8 C24 C25 H25 120.395 1.50 +NH8 C26 C25 H25 119.918 1.50 +NH8 C21 C26 C25 120.884 1.50 +NH8 C21 C26 H26 119.627 1.50 +NH8 C25 C26 H26 119.490 1.50 +NH8 C31 C36 C35 121.520 1.50 +NH8 C31 C36 H36 118.976 1.50 +NH8 C35 C36 H36 119.504 1.50 +NH8 C35 C37 N38 180.000 3.00 +NH8 C14 N41 O42 118.334 1.50 +NH8 C14 N41 O43 118.334 1.50 +NH8 O42 N41 O43 123.331 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -250,42 +310,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -NH8 const_56 N3 C2 N1 C6 180.000 10.0 2 -NH8 const_89 N1 C2 N3 C4 0.000 10.0 2 -NH8 const_39 C21 C22 C23 C24 0.000 10.0 2 -NH8 other_tor_1 N28 C27 C24 C23 90.000 10.0 1 -NH8 const_44 C22 C23 C24 C27 180.000 10.0 2 -NH8 const_49 C27 C24 C25 C26 180.000 10.0 2 -NH8 const_71 C16 C31 C32 C33 180.000 10.0 2 -NH8 const_99 C16 C31 C36 C35 180.000 10.0 2 -NH8 const_73 C31 C32 C33 C34 0.000 10.0 2 -NH8 const_77 C32 C33 C34 C35 0.000 10.0 2 -NH8 const_82 C33 C34 C35 C37 180.000 10.0 2 -NH8 const_87 C37 C35 C36 C31 180.000 10.0 2 -NH8 other_tor_3 N38 C37 C35 C34 90.000 10.0 1 -NH8 const_62 C7 C5 N1 C6 0.000 10.0 2 -NH8 sp2_sp3_19 C2 N1 C6 H6 150.000 10.0 6 -NH8 const_67 C5 C4 N3 C2 0.000 10.0 2 -NH8 sp2_sp3_3 C11 C10 C7 O8 30.000 10.0 6 -NH8 sp2_sp3_15 N1 C5 C7 O8 30.000 10.0 6 -NH8 sp3_sp3_1 C10 C7 O8 HO8 180.000 10.0 3 -NH8 sp2_sp3_9 C22 C21 C7 O8 30.000 10.0 6 -NH8 const_64 N3 C4 C5 C7 180.000 10.0 2 -NH8 const_13 C12 C17 O9 C10 0.000 10.0 2 -NH8 const_51 C24 C25 C26 C21 0.000 10.0 2 -NH8 const_92 C7 C10 O9 C17 180.000 10.0 2 -NH8 const_sp2_sp2_3 C7 C10 C11 C12 180.000 5.0 2 -NH8 const_sp2_sp2_6 C10 C11 C12 C13 180.000 5.0 2 -NH8 const_10 C11 C12 C17 C16 180.000 10.0 2 -NH8 const_17 C11 C12 C13 C14 180.000 10.0 2 -NH8 const_20 C12 C13 C14 N41 180.000 10.0 2 -NH8 sp2_sp2_1 C13 C14 N41 O42 180.000 5.0 2 -NH8 const_25 N41 C14 C15 C16 180.000 10.0 2 -NH8 const_28 C14 C15 C16 C31 180.000 10.0 2 -NH8 sp2_sp2_5 C15 C16 C31 C32 180.000 5.0 2 -NH8 const_31 C15 C16 C17 C12 0.000 10.0 2 -NH8 const_37 C7 C21 C22 C23 180.000 10.0 2 -NH8 const_95 C7 C21 C26 C25 180.000 10.0 2 +NH8 const_0 N3 C2 N1 C6 180.000 0.0 1 +NH8 const_1 N1 C2 N3 C4 0.000 0.0 1 +NH8 const_2 C21 C22 C23 C24 0.000 0.0 1 +NH8 const_3 C22 C23 C24 C27 180.000 0.0 1 +NH8 const_4 C27 C24 C25 C26 180.000 0.0 1 +NH8 const_5 C16 C31 C32 C33 180.000 0.0 1 +NH8 const_6 C16 C31 C36 C35 180.000 0.0 1 +NH8 const_7 C31 C32 C33 C34 0.000 0.0 1 +NH8 const_8 C32 C33 C34 C35 0.000 0.0 1 +NH8 const_9 C33 C34 C35 C37 180.000 0.0 1 +NH8 const_10 C37 C35 C36 C31 180.000 0.0 1 +NH8 const_11 C7 C5 N1 C6 0.000 0.0 1 +NH8 sp2_sp3_1 C2 N1 C6 H6 150.000 20.0 6 +NH8 const_12 C5 C4 N3 C2 0.000 0.0 1 +NH8 sp2_sp3_2 C11 C10 C7 O8 30.000 20.0 6 +NH8 sp2_sp3_3 N1 C5 C7 O8 30.000 20.0 6 +NH8 sp3_sp3_1 C10 C7 O8 HO8 180.000 10.0 3 +NH8 sp2_sp3_4 C22 C21 C7 O8 30.000 20.0 6 +NH8 const_13 N3 C4 C5 C7 180.000 0.0 1 +NH8 const_14 C12 C17 O9 C10 0.000 0.0 1 +NH8 const_15 C24 C25 C26 C21 0.000 0.0 1 +NH8 const_16 C7 C10 O9 C17 180.000 0.0 1 +NH8 const_17 C7 C10 C11 C12 180.000 0.0 1 +NH8 const_18 C10 C11 C12 C13 180.000 0.0 1 +NH8 const_19 C11 C12 C17 C16 180.000 0.0 1 +NH8 const_20 C11 C12 C13 C14 180.000 0.0 1 +NH8 const_21 C12 C13 C14 N41 180.000 0.0 1 +NH8 sp2_sp2_1 C13 C14 N41 O42 180.000 5.0 2 +NH8 const_22 N41 C14 C15 C16 180.000 0.0 1 +NH8 const_23 C14 C15 C16 C31 180.000 0.0 1 +NH8 sp2_sp2_2 C15 C16 C31 C32 180.000 5.0 2 +NH8 const_24 C15 C16 C17 C12 0.000 0.0 1 +NH8 const_25 C7 C21 C22 C23 180.000 0.0 1 +NH8 const_26 C7 C21 C26 C25 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -294,83 +353,126 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -NH8 chir_1 C7 O8 C10 C5 positive +NH8 chir_1 C7 O8 C10 C5 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -NH8 plan-1 C10 0.020 -NH8 plan-1 C11 0.020 -NH8 plan-1 C12 0.020 -NH8 plan-1 C13 0.020 -NH8 plan-1 C14 0.020 -NH8 plan-1 C15 0.020 -NH8 plan-1 C16 0.020 -NH8 plan-1 C17 0.020 -NH8 plan-1 C31 0.020 -NH8 plan-1 C7 0.020 -NH8 plan-1 H11 0.020 -NH8 plan-1 H13 0.020 -NH8 plan-1 H15 0.020 -NH8 plan-1 N41 0.020 -NH8 plan-1 O9 0.020 -NH8 plan-2 C2 0.020 -NH8 plan-2 C4 0.020 -NH8 plan-2 C5 0.020 -NH8 plan-2 C6 0.020 -NH8 plan-2 C7 0.020 -NH8 plan-2 H2 0.020 -NH8 plan-2 H4 0.020 -NH8 plan-2 N1 0.020 -NH8 plan-2 N3 0.020 -NH8 plan-3 C21 0.020 -NH8 plan-3 C22 0.020 -NH8 plan-3 C23 0.020 -NH8 plan-3 C24 0.020 -NH8 plan-3 C25 0.020 -NH8 plan-3 C26 0.020 -NH8 plan-3 C27 0.020 -NH8 plan-3 C7 0.020 -NH8 plan-3 H22 0.020 -NH8 plan-3 H23 0.020 -NH8 plan-3 H25 0.020 -NH8 plan-3 H26 0.020 -NH8 plan-4 C16 0.020 -NH8 plan-4 C31 0.020 -NH8 plan-4 C32 0.020 -NH8 plan-4 C33 0.020 -NH8 plan-4 C34 0.020 -NH8 plan-4 C35 0.020 -NH8 plan-4 C36 0.020 -NH8 plan-4 C37 0.020 -NH8 plan-4 H32 0.020 -NH8 plan-4 H33 0.020 -NH8 plan-4 H34 0.020 -NH8 plan-4 H36 0.020 -NH8 plan-5 C14 0.020 -NH8 plan-5 N41 0.020 -NH8 plan-5 O42 0.020 -NH8 plan-5 O43 0.020 +NH8 plan-1 C2 0.020 +NH8 plan-1 C4 0.020 +NH8 plan-1 C5 0.020 +NH8 plan-1 C6 0.020 +NH8 plan-1 C7 0.020 +NH8 plan-1 H2 0.020 +NH8 plan-1 H4 0.020 +NH8 plan-1 N1 0.020 +NH8 plan-1 N3 0.020 +NH8 plan-2 C21 0.020 +NH8 plan-2 C22 0.020 +NH8 plan-2 C23 0.020 +NH8 plan-2 C24 0.020 +NH8 plan-2 C25 0.020 +NH8 plan-2 C26 0.020 +NH8 plan-2 C27 0.020 +NH8 plan-2 C7 0.020 +NH8 plan-2 H22 0.020 +NH8 plan-2 H23 0.020 +NH8 plan-2 H25 0.020 +NH8 plan-2 H26 0.020 +NH8 plan-3 C16 0.020 +NH8 plan-3 C31 0.020 +NH8 plan-3 C32 0.020 +NH8 plan-3 C33 0.020 +NH8 plan-3 C34 0.020 +NH8 plan-3 C35 0.020 +NH8 plan-3 C36 0.020 +NH8 plan-3 C37 0.020 +NH8 plan-3 H32 0.020 +NH8 plan-3 H33 0.020 +NH8 plan-3 H34 0.020 +NH8 plan-3 H36 0.020 +NH8 plan-4 C10 0.020 +NH8 plan-4 C11 0.020 +NH8 plan-4 C12 0.020 +NH8 plan-4 C13 0.020 +NH8 plan-4 C16 0.020 +NH8 plan-4 C17 0.020 +NH8 plan-4 C7 0.020 +NH8 plan-4 H11 0.020 +NH8 plan-4 O9 0.020 +NH8 plan-5 C11 0.020 +NH8 plan-5 C12 0.020 +NH8 plan-5 C13 0.020 +NH8 plan-5 C14 0.020 +NH8 plan-5 C15 0.020 +NH8 plan-5 C16 0.020 +NH8 plan-5 C17 0.020 +NH8 plan-5 C31 0.020 +NH8 plan-5 H13 0.020 +NH8 plan-5 H15 0.020 +NH8 plan-5 N41 0.020 +NH8 plan-5 O9 0.020 +NH8 plan-6 C14 0.020 +NH8 plan-6 N41 0.020 +NH8 plan-6 O42 0.020 +NH8 plan-6 O43 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +NH8 ring-1 C2 YES +NH8 ring-1 N1 YES +NH8 ring-1 N3 YES +NH8 ring-1 C4 YES +NH8 ring-1 C5 YES +NH8 ring-2 C21 YES +NH8 ring-2 C22 YES +NH8 ring-2 C24 YES +NH8 ring-2 C23 YES +NH8 ring-2 C25 YES +NH8 ring-2 C26 YES +NH8 ring-3 C31 YES +NH8 ring-3 C32 YES +NH8 ring-3 C33 YES +NH8 ring-3 C34 YES +NH8 ring-3 C35 YES +NH8 ring-3 C36 YES +NH8 ring-4 C10 YES +NH8 ring-4 C11 YES +NH8 ring-4 C12 YES +NH8 ring-4 O9 YES +NH8 ring-4 C17 YES +NH8 ring-5 C12 YES +NH8 ring-5 C13 YES +NH8 ring-5 C14 YES +NH8 ring-5 C15 YES +NH8 ring-5 C16 YES +NH8 ring-5 C17 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -NH8 SMILES ACDLabs 10.04 N#Cc1ccc(cc1)C(O)(c2cncn2C)c4oc3c(cc(cc3c4)[N+]([O-])=O)c5cccc(C#N)c5 -NH8 SMILES_CANONICAL CACTVS 3.341 Cn1cncc1[C@](O)(c2oc3c(c2)cc(cc3c4cccc(c4)C#N)[N+]([O-])=O)c5ccc(cc5)C#N -NH8 SMILES CACTVS 3.341 Cn1cncc1[C](O)(c2oc3c(c2)cc(cc3c4cccc(c4)C#N)[N+]([O-])=O)c5ccc(cc5)C#N -NH8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1cncc1[C@@](c2ccc(cc2)C#N)(c3cc4cc(cc(c4o3)c5cccc(c5)C#N)[N+](=O)[O-])O -NH8 SMILES "OpenEye OEToolkits" 1.5.0 Cn1cncc1C(c2ccc(cc2)C#N)(c3cc4cc(cc(c4o3)c5cccc(c5)C#N)[N+](=O)[O-])O -NH8 InChI InChI 1.03 InChI=1S/C27H17N5O4/c1-31-16-30-15-24(31)27(33,21-7-5-17(13-28)6-8-21)25-11-20-10-22(32(34)35)12-23(26(20)36-25)19-4-2-3-18(9-19)14-29/h2-12,15-16,33H,1H3/t27-/m0/s1 -NH8 InChIKey InChI 1.03 NYEPLLLECMESPU-MHZLTWQESA-N +NH8 SMILES ACDLabs 10.04 "N#Cc1ccc(cc1)C(O)(c2cncn2C)c4oc3c(cc(cc3c4)[N+]([O-])=O)c5cccc(C#N)c5" +NH8 SMILES_CANONICAL CACTVS 3.341 "Cn1cncc1[C@](O)(c2oc3c(c2)cc(cc3c4cccc(c4)C#N)[N+]([O-])=O)c5ccc(cc5)C#N" +NH8 SMILES CACTVS 3.341 "Cn1cncc1[C](O)(c2oc3c(c2)cc(cc3c4cccc(c4)C#N)[N+]([O-])=O)c5ccc(cc5)C#N" +NH8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cn1cncc1[C@@](c2ccc(cc2)C#N)(c3cc4cc(cc(c4o3)c5cccc(c5)C#N)[N+](=O)[O-])O" +NH8 SMILES "OpenEye OEToolkits" 1.5.0 "Cn1cncc1C(c2ccc(cc2)C#N)(c3cc4cc(cc(c4o3)c5cccc(c5)C#N)[N+](=O)[O-])O" +NH8 InChI InChI 1.03 "InChI=1S/C27H17N5O4/c1-31-16-30-15-24(31)27(33,21-7-5-17(13-28)6-8-21)25-11-20-10-22(32(34)35)12-23(26(20)36-25)19-4-2-3-18(9-19)14-29/h2-12,15-16,33H,1H3/t27-/m0/s1" +NH8 InChIKey InChI 1.03 NYEPLLLECMESPU-MHZLTWQESA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -NH8 acedrg 243 "dictionary generator" -NH8 acedrg_database 11 "data source" -NH8 rdkit 2017.03.2 "Chemoinformatics tool" -NH8 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NH8 acedrg 326 "dictionary generator" +NH8 acedrg_database 12 "data source" +NH8 rdkit 2023.03.3 "Chemoinformatics tool" +NH8 servalcat 0.4.120 'optimization tool' diff --git a/n/NJ8.cif b/n/NJ8.cif index ca393f8c0..1ec6ee482 100644 --- a/n/NJ8.cif +++ b/n/NJ8.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,98 +7,139 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NJ8 NJ8 3-chloro-4-(2-hydroxy-4-propylphenoxy)benzonitrile NON-POLYMER 34 20 . -# +NJ8 NJ8 "3-chloro-4-(2-hydroxy-4-propylphenoxy)benzonitrile" NON-POLYMER 34 20 . + data_comp_NJ8 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NJ8 C1 C CR16 0 29.573 53.698 68.733 -NJ8 C2 C CR6 0 29.236 54.728 67.861 -NJ8 C3 C CR16 0 28.099 54.583 67.076 -NJ8 C4 C CR16 0 27.309 53.437 67.149 -NJ8 C5 C CR6 0 27.651 52.421 68.012 -NJ8 C6 C CR6 0 28.800 52.550 68.818 -NJ8 O7 O O2 0 26.880 51.267 68.111 -NJ8 C8 C CR6 0 26.051 50.974 69.189 -NJ8 C9 C CR6 0 25.456 49.721 69.215 -NJ8 C10 C CR16 0 24.617 49.339 70.249 -NJ8 C11 C CR6 0 24.361 50.231 71.290 -NJ8 C12 C CR16 0 24.951 51.489 71.275 -NJ8 C13 C CR16 0 25.787 51.862 70.239 -NJ8 C15 C CSP 0 23.490 49.848 72.372 -NJ8 CL16 CL CL 0 25.766 48.603 67.927 -NJ8 O17 O OH1 0 29.169 51.555 69.692 -NJ8 N20 N NSP 0 22.826 49.547 73.261 -NJ8 C21 C CH2 0 30.089 55.972 67.787 -NJ8 C22 C CH2 0 29.632 57.075 68.703 -NJ8 C23 C CH3 0 30.499 58.317 68.622 -NJ8 H1 H H 0 30.343 53.782 69.275 -NJ8 H3 H H 0 27.856 55.274 66.482 -NJ8 H4 H H 0 26.540 53.357 66.607 -NJ8 H10 H H 0 24.226 48.488 70.245 -NJ8 H12 H H 0 24.783 52.098 71.974 -NJ8 H13 H H 0 26.179 52.717 70.244 -NJ8 HO17 H H 0 29.039 50.729 69.485 -NJ8 H21 H H 0 30.083 56.304 66.864 -NJ8 H21A H H 0 31.013 55.735 68.014 -NJ8 H22 H H 0 29.636 56.744 69.626 -NJ8 H22A H H 0 28.709 57.316 68.475 -NJ8 H23 H H 0 30.147 58.999 69.220 -NJ8 H23A H H 0 30.498 58.657 67.710 -NJ8 H23B H H 0 31.409 58.097 68.884 +NJ8 C1 C1 C CR16 0 29.264 53.720 67.757 +NJ8 C2 C2 C CR6 0 28.717 54.314 66.628 +NJ8 C3 C3 C CR16 0 27.413 53.983 66.287 +NJ8 C4 C4 C CR16 0 26.684 53.062 67.033 +NJ8 C5 C5 C CR6 0 27.215 52.530 68.184 +NJ8 C6 C6 C CR6 0 28.547 52.810 68.514 +NJ8 O7 O7 O O 0 26.399 51.606 68.847 +NJ8 C8 C8 C CR6 0 26.208 51.397 70.208 +NJ8 C9 C9 C CR6 0 25.663 50.175 70.580 +NJ8 C10 C10 C CR16 0 25.406 49.880 71.906 +NJ8 C11 C11 C CR6 0 25.641 50.847 72.877 +NJ8 C12 C12 C CR16 0 26.140 52.088 72.504 +NJ8 C13 C13 C CR16 0 26.394 52.371 71.179 +NJ8 C15 C15 C CSP 0 25.365 50.556 74.262 +NJ8 CL16 CL16 CL CL 0 25.385 48.972 69.372 +NJ8 O17 O17 O OH1 0 29.243 52.320 69.590 +NJ8 N20 N20 N NSP 0 25.146 50.326 75.360 +NJ8 C21 C21 C CH2 0 29.522 55.295 65.802 +NJ8 C22 C22 C CH2 0 29.423 56.752 66.227 +NJ8 C23 C23 C CH3 0 30.378 57.192 67.333 +NJ8 H1 H1 H H 0 30.153 53.928 68.004 +NJ8 H3 H3 H H 0 27.018 54.375 65.525 +NJ8 H4 H4 H H 0 25.791 52.871 66.798 +NJ8 H10 H10 H H 0 25.069 49.036 72.139 +NJ8 H12 H12 H H 0 26.302 52.749 73.156 +NJ8 H13 H13 H H 0 26.743 53.212 70.938 +NJ8 HO17 HO17 H H 0 28.862 51.669 69.983 +NJ8 H21 H21 H H 0 29.227 55.237 64.870 +NJ8 H21A H21A H H 0 30.463 55.021 65.810 +NJ8 H22 H22 H H 0 28.509 56.921 66.523 +NJ8 H22A H22A H H 0 29.584 57.307 65.442 +NJ8 H23 H23 H H 0 30.231 58.135 67.537 +NJ8 H23A H23A H H 0 31.301 57.065 67.040 +NJ8 H23B H23B H H 0 30.218 56.660 68.136 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NJ8 C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +NJ8 C2 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>} +NJ8 C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +NJ8 C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|O<2>} +NJ8 C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC[6a]){1|C<3>,2|H<1>} +NJ8 C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OH){1|C<3>,1|C<4>,1|H<1>} +NJ8 O7 O(C[6a]C[6a]2)2 +NJ8 C8 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(OC[6a]){1|C<3>,2|H<1>} +NJ8 C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(Cl){1|C<2>,1|C<3>,1|H<1>} +NJ8 C10 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|O<2>} +NJ8 C11 C[6a](C[6a]C[6a]H)2(CN){1|Cl<1>,1|C<3>,1|H<1>} +NJ8 C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +NJ8 C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|Cl<1>,1|C<2>,1|C<3>} +NJ8 C15 C(C[6a]C[6a]2)(N) +NJ8 CL16 Cl(C[6a]C[6a]2) +NJ8 O17 O(C[6a]C[6a]2)(H) +NJ8 N20 N(CC[6a]) +NJ8 C21 C(C[6a]C[6a]2)(CCHH)(H)2 +NJ8 C22 C(CC[6a]HH)(CH3)(H)2 +NJ8 C23 C(CCHH)(H)3 +NJ8 H1 H(C[6a]C[6a]2) +NJ8 H3 H(C[6a]C[6a]2) +NJ8 H4 H(C[6a]C[6a]2) +NJ8 H10 H(C[6a]C[6a]2) +NJ8 H12 H(C[6a]C[6a]2) +NJ8 H13 H(C[6a]C[6a]2) +NJ8 HO17 H(OC[6a]) +NJ8 H21 H(CC[6a]CH) +NJ8 H21A H(CC[6a]CH) +NJ8 H22 H(CCCH) +NJ8 H22A H(CCCH) +NJ8 H23 H(CCHH) +NJ8 H23A H(CCHH) +NJ8 H23B H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NJ8 C1 C2 DOUBLE y 1.388 0.0100 1.388 0.0100 -NJ8 C1 C6 SINGLE y 1.383 0.0100 1.383 0.0100 -NJ8 C2 C21 SINGLE n 1.510 0.0100 1.510 0.0100 -NJ8 C2 C3 SINGLE y 1.385 0.0110 1.385 0.0110 -NJ8 C3 C4 DOUBLE y 1.391 0.0100 1.391 0.0100 -NJ8 C4 C5 SINGLE y 1.372 0.0100 1.372 0.0100 -NJ8 C5 C6 DOUBLE y 1.405 0.0100 1.405 0.0100 -NJ8 C5 O7 SINGLE n 1.389 0.0100 1.389 0.0100 -NJ8 C6 O17 SINGLE n 1.374 0.0155 1.374 0.0155 -NJ8 O7 C8 SINGLE n 1.383 0.0127 1.383 0.0127 -NJ8 C8 C9 DOUBLE y 1.383 0.0100 1.383 0.0100 -NJ8 C8 C13 SINGLE y 1.387 0.0131 1.387 0.0131 -NJ8 C9 CL16 SINGLE n 1.733 0.0100 1.733 0.0100 -NJ8 C9 C10 SINGLE y 1.380 0.0117 1.380 0.0117 -NJ8 C10 C11 DOUBLE y 1.391 0.0100 1.391 0.0100 -NJ8 C11 C12 SINGLE y 1.387 0.0100 1.387 0.0100 -NJ8 C11 C15 SINGLE n 1.441 0.0104 1.441 0.0104 -NJ8 C12 C13 DOUBLE y 1.379 0.0100 1.379 0.0100 -NJ8 C15 N20 TRIPLE n 1.149 0.0200 1.149 0.0200 -NJ8 C21 C22 SINGLE n 1.505 0.0200 1.505 0.0200 -NJ8 C22 C23 SINGLE n 1.517 0.0200 1.517 0.0200 -NJ8 C1 H1 SINGLE n 1.082 0.0130 0.945 0.0164 -NJ8 C3 H3 SINGLE n 1.082 0.0130 0.943 0.0173 -NJ8 C4 H4 SINGLE n 1.082 0.0130 0.944 0.0200 -NJ8 C10 H10 SINGLE n 1.082 0.0130 0.937 0.0114 -NJ8 C12 H12 SINGLE n 1.082 0.0130 0.942 0.0184 -NJ8 C13 H13 SINGLE n 1.082 0.0130 0.942 0.0170 -NJ8 O17 HO17 SINGLE n 0.966 0.0059 0.861 0.0200 -NJ8 C21 H21 SINGLE n 1.089 0.0100 0.981 0.0150 -NJ8 C21 H21A SINGLE n 1.089 0.0100 0.981 0.0150 -NJ8 C22 H22 SINGLE n 1.089 0.0100 0.981 0.0200 -NJ8 C22 H22A SINGLE n 1.089 0.0100 0.981 0.0200 -NJ8 C23 H23 SINGLE n 1.089 0.0100 0.973 0.0157 -NJ8 C23 H23A SINGLE n 1.089 0.0100 0.973 0.0157 -NJ8 C23 H23B SINGLE n 1.089 0.0100 0.973 0.0157 +NJ8 C1 C2 DOUBLE y 1.389 0.0107 1.389 0.0107 +NJ8 C1 C6 SINGLE y 1.383 0.0100 1.383 0.0100 +NJ8 C2 C21 SINGLE n 1.510 0.0105 1.510 0.0105 +NJ8 C2 C3 SINGLE y 1.390 0.0116 1.390 0.0116 +NJ8 C3 C4 DOUBLE y 1.392 0.0100 1.392 0.0100 +NJ8 C4 C5 SINGLE y 1.373 0.0138 1.373 0.0138 +NJ8 C5 C6 DOUBLE y 1.393 0.0108 1.393 0.0108 +NJ8 C5 O7 SINGLE n 1.394 0.0100 1.394 0.0100 +NJ8 C6 O17 SINGLE n 1.370 0.0100 1.370 0.0100 +NJ8 O7 C8 SINGLE n 1.382 0.0132 1.382 0.0132 +NJ8 C8 C9 DOUBLE y 1.389 0.0129 1.389 0.0129 +NJ8 C8 C13 SINGLE y 1.385 0.0100 1.385 0.0100 +NJ8 C9 CL16 SINGLE n 1.727 0.0100 1.727 0.0100 +NJ8 C9 C10 SINGLE y 1.382 0.0100 1.382 0.0100 +NJ8 C10 C11 DOUBLE y 1.391 0.0100 1.391 0.0100 +NJ8 C11 C12 SINGLE y 1.389 0.0109 1.389 0.0109 +NJ8 C11 C15 SINGLE n 1.441 0.0105 1.441 0.0105 +NJ8 C12 C13 DOUBLE y 1.379 0.0100 1.379 0.0100 +NJ8 C15 N20 TRIPLE n 1.143 0.0104 1.143 0.0104 +NJ8 C21 C22 SINGLE n 1.507 0.0200 1.507 0.0200 +NJ8 C22 C23 SINGLE n 1.518 0.0195 1.518 0.0195 +NJ8 C1 H1 SINGLE n 1.085 0.0150 0.945 0.0144 +NJ8 C3 H3 SINGLE n 1.085 0.0150 0.944 0.0143 +NJ8 C4 H4 SINGLE n 1.085 0.0150 0.943 0.0178 +NJ8 C10 H10 SINGLE n 1.085 0.0150 0.938 0.0167 +NJ8 C12 H12 SINGLE n 1.085 0.0150 0.942 0.0182 +NJ8 C13 H13 SINGLE n 1.085 0.0150 0.942 0.0182 +NJ8 O17 HO17 SINGLE n 0.966 0.0059 0.858 0.0200 +NJ8 C21 H21 SINGLE n 1.092 0.0100 0.979 0.0139 +NJ8 C21 H21A SINGLE n 1.092 0.0100 0.979 0.0139 +NJ8 C22 H22 SINGLE n 1.092 0.0100 0.975 0.0200 +NJ8 C22 H22A SINGLE n 1.092 0.0100 0.975 0.0200 +NJ8 C23 H23 SINGLE n 1.092 0.0100 0.976 0.0140 +NJ8 C23 H23A SINGLE n 1.092 0.0100 0.976 0.0140 +NJ8 C23 H23B SINGLE n 1.092 0.0100 0.976 0.0140 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -107,63 +147,64 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NJ8 C2 C1 C6 120.961 1.50 -NJ8 C2 C1 H1 119.455 1.50 -NJ8 C6 C1 H1 119.584 1.50 -NJ8 C1 C2 C21 120.240 1.74 -NJ8 C1 C2 C3 118.407 1.50 -NJ8 C21 C2 C3 121.353 1.50 -NJ8 C2 C3 C4 121.457 1.50 -NJ8 C2 C3 H3 119.325 1.50 -NJ8 C4 C3 H3 119.218 1.50 -NJ8 C3 C4 C5 119.940 1.50 -NJ8 C3 C4 H4 120.084 1.50 -NJ8 C5 C4 H4 119.976 1.50 -NJ8 C4 C5 C6 119.617 1.50 -NJ8 C4 C5 O7 121.895 2.43 -NJ8 C6 C5 O7 118.488 2.23 -NJ8 C1 C6 C5 119.617 1.50 -NJ8 C1 C6 O17 120.191 3.00 -NJ8 C5 C6 O17 120.191 3.00 -NJ8 C5 O7 C8 118.469 2.57 -NJ8 O7 C8 C9 119.044 2.14 -NJ8 O7 C8 C13 121.487 2.47 -NJ8 C9 C8 C13 119.469 1.50 -NJ8 C8 C9 CL16 119.103 1.50 -NJ8 C8 C9 C10 121.542 1.50 -NJ8 CL16 C9 C10 119.355 1.50 -NJ8 C9 C10 C11 119.273 1.50 -NJ8 C9 C10 H10 120.112 1.50 -NJ8 C11 C10 H10 120.615 1.50 -NJ8 C10 C11 C12 119.391 1.50 -NJ8 C10 C11 C15 120.172 1.50 -NJ8 C12 C11 C15 120.437 1.50 -NJ8 C11 C12 C13 120.247 1.50 -NJ8 C11 C12 H12 120.268 1.50 -NJ8 C13 C12 H12 119.486 1.50 -NJ8 C8 C13 C12 120.078 1.50 -NJ8 C8 C13 H13 119.805 1.50 -NJ8 C12 C13 H13 120.116 1.50 -NJ8 C11 C15 N20 177.968 1.50 -NJ8 C6 O17 HO17 120.000 3.00 -NJ8 C2 C21 C22 114.650 2.34 -NJ8 C2 C21 H21 108.803 1.50 -NJ8 C2 C21 H21A 108.803 1.50 -NJ8 C22 C21 H21 108.781 1.50 -NJ8 C22 C21 H21A 108.781 1.50 -NJ8 H21 C21 H21A 107.745 1.50 -NJ8 C21 C22 C23 113.113 1.64 -NJ8 C21 C22 H22 108.928 1.50 -NJ8 C21 C22 H22A 108.928 1.50 -NJ8 C23 C22 H22 108.952 1.50 -NJ8 C23 C22 H22A 108.952 1.50 -NJ8 H22 C22 H22A 107.816 1.50 -NJ8 C22 C23 H23 109.589 1.50 -NJ8 C22 C23 H23A 109.589 1.50 -NJ8 C22 C23 H23B 109.589 1.50 -NJ8 H23 C23 H23A 109.380 1.50 -NJ8 H23 C23 H23B 109.380 1.50 -NJ8 H23A C23 H23B 109.380 1.50 +NJ8 C2 C1 C6 120.923 1.50 +NJ8 C2 C1 H1 119.501 1.50 +NJ8 C6 C1 H1 119.576 1.50 +NJ8 C1 C2 C21 120.325 2.01 +NJ8 C1 C2 C3 118.485 1.50 +NJ8 C21 C2 C3 121.190 1.50 +NJ8 C2 C3 C4 121.467 1.50 +NJ8 C2 C3 H3 119.327 1.50 +NJ8 C4 C3 H3 119.206 1.50 +NJ8 C3 C4 C5 119.892 1.50 +NJ8 C3 C4 H4 120.065 1.50 +NJ8 C5 C4 H4 120.043 1.50 +NJ8 C4 C5 C6 119.617 1.50 +NJ8 C4 C5 O7 122.499 3.00 +NJ8 C6 C5 O7 117.884 3.00 +NJ8 C1 C6 C5 119.617 1.50 +NJ8 C1 C6 O17 120.765 3.00 +NJ8 C5 C6 O17 119.619 3.00 +NJ8 C5 O7 C8 118.073 3.00 +NJ8 O7 C8 C9 118.713 3.00 +NJ8 O7 C8 C13 121.604 3.00 +NJ8 C9 C8 C13 119.683 1.50 +NJ8 C8 C9 CL16 119.265 1.50 +NJ8 C8 C9 C10 121.163 1.50 +NJ8 CL16 C9 C10 119.572 1.50 +NJ8 C9 C10 C11 119.248 1.50 +NJ8 C9 C10 H10 119.869 1.50 +NJ8 C11 C10 H10 120.883 1.50 +NJ8 C10 C11 C12 119.469 1.50 +NJ8 C10 C11 C15 119.931 1.50 +NJ8 C12 C11 C15 120.600 1.50 +NJ8 C11 C12 C13 120.329 1.50 +NJ8 C11 C12 H12 120.210 1.50 +NJ8 C13 C12 H12 119.461 1.50 +NJ8 C8 C13 C12 120.109 1.50 +NJ8 C8 C13 H13 119.876 1.50 +NJ8 C12 C13 H13 120.015 1.50 +NJ8 C11 C15 N20 180.000 3.00 +NJ8 C6 O17 HO17 110.035 3.00 +NJ8 C2 C21 C22 115.064 3.00 +NJ8 C2 C21 H21 108.886 1.50 +NJ8 C2 C21 H21A 108.886 1.50 +NJ8 C22 C21 H21 108.464 2.02 +NJ8 C22 C21 H21A 108.464 2.02 +NJ8 H21 C21 H21A 107.667 2.49 +NJ8 C21 C22 C23 113.081 3.00 +NJ8 C21 C22 H22 108.727 1.61 +NJ8 C21 C22 H22A 108.727 1.61 +NJ8 C23 C22 H22 109.086 1.50 +NJ8 C23 C22 H22A 109.086 1.50 +NJ8 H22 C22 H22A 108.106 1.50 +NJ8 C22 C23 H23 109.626 1.50 +NJ8 C22 C23 H23A 109.626 1.50 +NJ8 C22 C23 H23B 109.626 1.50 +NJ8 H23 C23 H23A 109.381 1.50 +NJ8 H23 C23 H23B 109.381 1.50 +NJ8 H23A C23 H23B 109.381 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -174,73 +215,93 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -NJ8 const_22 C6 C1 C2 C21 180.000 10.0 2 -NJ8 const_42 C2 C1 C6 O17 180.000 10.0 2 -NJ8 const_15 C15 C11 C12 C13 180.000 10.0 2 -NJ8 other_tor_1 N20 C15 C11 C10 90.000 10.0 1 -NJ8 const_17 C11 C12 C13 C8 0.000 10.0 2 -NJ8 sp3_sp3_1 C2 C21 C22 C23 180.000 10.0 3 -NJ8 sp3_sp3_10 C21 C22 C23 H23 180.000 10.0 3 -NJ8 sp2_sp3_2 C1 C2 C21 C22 -90.000 10.0 6 -NJ8 const_27 C21 C2 C3 C4 180.000 10.0 2 -NJ8 const_29 C2 C3 C4 C5 0.000 10.0 2 -NJ8 const_34 C3 C4 C5 O7 180.000 10.0 2 -NJ8 const_40 O7 C5 C6 O17 0.000 10.0 2 -NJ8 sp2_sp2_1 C4 C5 O7 C8 180.000 5.0 2 -NJ8 sp2_sp2_3 C1 C6 O17 HO17 180.000 5.0 2 -NJ8 sp2_sp2_5 C9 C8 O7 C5 180.000 5.0 2 -NJ8 const_46 C12 C13 C8 O7 180.000 10.0 2 -NJ8 const_sp2_sp2_4 O7 C8 C9 CL16 0.000 5.0 2 -NJ8 const_sp2_sp2_6 C11 C10 C9 CL16 180.000 5.0 2 -NJ8 const_10 C9 C10 C11 C15 180.000 10.0 2 +NJ8 const_0 C6 C1 C2 C21 180.000 0.0 1 +NJ8 const_1 C2 C1 C6 O17 180.000 0.0 1 +NJ8 const_2 C15 C11 C12 C13 180.000 0.0 1 +NJ8 const_3 C11 C12 C13 C8 0.000 0.0 1 +NJ8 sp3_sp3_1 C2 C21 C22 C23 180.000 10.0 3 +NJ8 sp3_sp3_2 C21 C22 C23 H23 180.000 10.0 3 +NJ8 sp2_sp3_1 C1 C2 C21 C22 -90.000 20.0 6 +NJ8 const_4 C21 C2 C3 C4 180.000 0.0 1 +NJ8 const_5 C2 C3 C4 C5 0.000 0.0 1 +NJ8 const_6 C3 C4 C5 O7 180.000 0.0 1 +NJ8 const_7 O7 C5 C6 O17 0.000 0.0 1 +NJ8 sp2_sp2_1 C4 C5 O7 C8 180.000 5.0 2 +NJ8 sp2_sp2_2 C1 C6 O17 HO17 180.000 5.0 2 +NJ8 sp2_sp2_3 C9 C8 O7 C5 180.000 5.0 2 +NJ8 const_8 C12 C13 C8 O7 180.000 0.0 1 +NJ8 const_9 O7 C8 C9 CL16 0.000 0.0 1 +NJ8 const_10 C11 C10 C9 CL16 180.000 0.0 1 +NJ8 const_11 C9 C10 C11 C15 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -NJ8 plan-1 C1 0.020 -NJ8 plan-1 C2 0.020 -NJ8 plan-1 C21 0.020 -NJ8 plan-1 C3 0.020 -NJ8 plan-1 C4 0.020 -NJ8 plan-1 C5 0.020 -NJ8 plan-1 C6 0.020 -NJ8 plan-1 H1 0.020 -NJ8 plan-1 H3 0.020 -NJ8 plan-1 H4 0.020 -NJ8 plan-1 O17 0.020 -NJ8 plan-1 O7 0.020 -NJ8 plan-2 C10 0.020 -NJ8 plan-2 C11 0.020 -NJ8 plan-2 C12 0.020 -NJ8 plan-2 C13 0.020 -NJ8 plan-2 C15 0.020 -NJ8 plan-2 C8 0.020 -NJ8 plan-2 C9 0.020 -NJ8 plan-2 CL16 0.020 -NJ8 plan-2 H10 0.020 -NJ8 plan-2 H12 0.020 -NJ8 plan-2 H13 0.020 -NJ8 plan-2 O7 0.020 +NJ8 plan-1 C1 0.020 +NJ8 plan-1 C2 0.020 +NJ8 plan-1 C21 0.020 +NJ8 plan-1 C3 0.020 +NJ8 plan-1 C4 0.020 +NJ8 plan-1 C5 0.020 +NJ8 plan-1 C6 0.020 +NJ8 plan-1 H1 0.020 +NJ8 plan-1 H3 0.020 +NJ8 plan-1 H4 0.020 +NJ8 plan-1 O17 0.020 +NJ8 plan-1 O7 0.020 +NJ8 plan-2 C10 0.020 +NJ8 plan-2 C11 0.020 +NJ8 plan-2 C12 0.020 +NJ8 plan-2 C13 0.020 +NJ8 plan-2 C15 0.020 +NJ8 plan-2 C8 0.020 +NJ8 plan-2 C9 0.020 +NJ8 plan-2 CL16 0.020 +NJ8 plan-2 H10 0.020 +NJ8 plan-2 H12 0.020 +NJ8 plan-2 H13 0.020 +NJ8 plan-2 O7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +NJ8 ring-1 C1 YES +NJ8 ring-1 C2 YES +NJ8 ring-1 C3 YES +NJ8 ring-1 C4 YES +NJ8 ring-1 C5 YES +NJ8 ring-1 C6 YES +NJ8 ring-2 C8 YES +NJ8 ring-2 C9 YES +NJ8 ring-2 C10 YES +NJ8 ring-2 C11 YES +NJ8 ring-2 C12 YES +NJ8 ring-2 C13 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -NJ8 SMILES ACDLabs 12.01 Clc2cc(C#N)ccc2Oc1ccc(cc1O)CCC -NJ8 SMILES_CANONICAL CACTVS 3.370 CCCc1ccc(Oc2ccc(cc2Cl)C#N)c(O)c1 -NJ8 SMILES CACTVS 3.370 CCCc1ccc(Oc2ccc(cc2Cl)C#N)c(O)c1 -NJ8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 CCCc1ccc(c(c1)O)Oc2ccc(cc2Cl)C#N -NJ8 SMILES "OpenEye OEToolkits" 1.7.0 CCCc1ccc(c(c1)O)Oc2ccc(cc2Cl)C#N -NJ8 InChI InChI 1.03 InChI=1S/C16H14ClNO2/c1-2-3-11-4-7-16(14(19)9-11)20-15-6-5-12(10-18)8-13(15)17/h4-9,19H,2-3H2,1H3 -NJ8 InChIKey InChI 1.03 KUCPXASBGVCWFQ-UHFFFAOYSA-N +NJ8 SMILES ACDLabs 12.01 "Clc2cc(C#N)ccc2Oc1ccc(cc1O)CCC" +NJ8 SMILES_CANONICAL CACTVS 3.370 "CCCc1ccc(Oc2ccc(cc2Cl)C#N)c(O)c1" +NJ8 SMILES CACTVS 3.370 "CCCc1ccc(Oc2ccc(cc2Cl)C#N)c(O)c1" +NJ8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCc1ccc(c(c1)O)Oc2ccc(cc2Cl)C#N" +NJ8 SMILES "OpenEye OEToolkits" 1.7.0 "CCCc1ccc(c(c1)O)Oc2ccc(cc2Cl)C#N" +NJ8 InChI InChI 1.03 "InChI=1S/C16H14ClNO2/c1-2-3-11-4-7-16(14(19)9-11)20-15-6-5-12(10-18)8-13(15)17/h4-9,19H,2-3H2,1H3" +NJ8 InChIKey InChI 1.03 KUCPXASBGVCWFQ-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -NJ8 acedrg 243 "dictionary generator" -NJ8 acedrg_database 11 "data source" -NJ8 rdkit 2017.03.2 "Chemoinformatics tool" -NJ8 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NJ8 acedrg 326 "dictionary generator" +NJ8 acedrg_database 12 "data source" +NJ8 rdkit 2023.03.3 "Chemoinformatics tool" +NJ8 servalcat 0.4.120 'optimization tool' diff --git a/n/NO7.cif b/n/NO7.cif index b836590ed..2c4c6511b 100644 --- a/n/NO7.cif +++ b/n/NO7.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,119 +7,170 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NO7 NO7 9-{5-O-[(S)-hydroxy(phosphonooxy)phosphoryl]-alpha-D-ribofuranosyl}-N-(prop-2-yn-1-yl)-9H-purin-6-amine NON-POLYMER 44 30 . -# +NO7 NO7 "9-{5-O-[(S)-hydroxy(phosphonooxy)phosphoryl]-alpha-D-ribofuranosyl}-N-(prop-2-yn-1-yl)-9H-purin-6-amine" NON-POLYMER 44 30 . + data_comp_NO7 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NO7 C10 C CR56 0 -0.903 12.773 -15.835 -NO7 C17 C CH2 0 -6.283 9.125 -16.807 -NO7 C01 C CSP 0 -0.248 17.213 -17.588 -NO7 C02 C CSP 0 0.433 16.248 -17.542 -NO7 C03 C CH2 0 1.333 15.090 -17.569 -NO7 C05 C CR6 0 0.128 13.085 -16.749 -NO7 C07 C CR16 0 -0.620 11.297 -18.023 -NO7 C09 C CR56 0 -1.721 11.704 -16.148 -NO7 C12 C CR15 0 -2.331 12.617 -14.244 -NO7 C14 C CH1 0 -3.717 10.620 -14.990 -NO7 C16 C CH1 0 -4.827 9.121 -16.411 -NO7 C27 C CH1 0 -4.491 8.407 -15.095 -NO7 C29 C CH1 0 -3.286 9.209 -14.596 -NO7 N04 N NH1 0 1.000 14.105 -16.547 -NO7 N06 N NRD6 0 0.251 12.305 -17.853 -NO7 N08 N NRD6 0 -1.627 10.914 -17.236 -NO7 N11 N NRD5 0 -1.304 13.339 -14.631 -NO7 N13 N NT 0 -2.629 11.605 -15.125 -NO7 O15 O O2 0 -4.380 10.490 -16.229 -NO7 O18 O O2 0 -6.428 9.771 -18.098 -NO7 O20 O OP -1 -8.751 10.678 -17.671 -NO7 O21 O O 0 -7.795 10.621 -20.047 -NO7 O22 O O2 0 -8.406 8.486 -18.862 -NO7 O24 O OP -1 -9.585 6.401 -19.560 -NO7 O25 O OP -1 -10.691 8.013 -17.981 -NO7 O26 O O 0 -10.369 8.639 -20.393 -NO7 O28 O OH1 0 -4.186 7.035 -15.317 -NO7 O30 O OH1 0 -2.081 8.793 -15.203 -NO7 P19 P P 0 -7.901 9.999 -18.694 -NO7 P23 P P 0 -9.845 7.848 -19.219 -NO7 H1 H H 0 -6.811 9.611 -16.126 -NO7 H2 H H 0 -6.616 8.195 -16.857 -NO7 H3 H H 0 -0.719 18.045 -17.577 -NO7 H4 H H 0 2.258 15.400 -17.424 -NO7 H5 H H 0 1.293 14.671 -18.460 -NO7 H6 H H 0 -0.501 10.785 -18.808 -NO7 H7 H H 0 -2.804 12.783 -13.447 -NO7 H8 H H 0 -4.354 10.948 -14.316 -NO7 H9 H H 0 -4.312 8.714 -17.141 -NO7 H10 H H 0 -5.248 8.491 -14.460 -NO7 H11 H H 0 -3.209 9.136 -13.608 -NO7 H12 H H 0 1.384 14.182 -15.767 -NO7 H16 H H 0 -3.931 6.690 -14.584 -NO7 H17 H H 0 -1.901 8.003 -14.951 +NO7 C10 C1 C CR56 0 3.075 -0.197 -0.434 +NO7 C17 C2 C CH2 0 -3.407 -2.139 0.984 +NO7 C01 C3 C CSP 0 7.032 3.136 -0.227 +NO7 C02 C4 C CSP 0 6.858 2.081 -0.716 +NO7 C03 C5 C CH2 0 6.638 0.760 -1.326 +NO7 C05 C6 C CR6 0 4.160 0.440 -1.071 +NO7 C07 C7 C CR16 0 2.602 1.769 -2.148 +NO7 C09 C8 C CR56 0 1.809 0.255 -0.759 +NO7 C12 C9 C CR15 0 1.714 -1.373 0.702 +NO7 C14 C10 C CH1 0 -0.524 -0.358 -0.047 +NO7 C16 C11 C CH1 0 -2.210 -1.281 1.332 +NO7 C27 C12 C CH1 0 -2.420 0.239 1.267 +NO7 C29 C13 C CH1 0 -1.032 0.763 0.866 +NO7 N04 N1 N NH1 0 5.445 0.089 -0.816 +NO7 N06 N2 N N20 0 3.881 1.446 -1.932 +NO7 N08 N3 N N20 0 1.505 1.244 -1.617 +NO7 N11 N4 N N20 0 2.999 -1.231 0.489 +NO7 N13 N5 N NH0 0 0.934 -0.511 -0.027 +NO7 O15 O1 O O2 0 -1.136 -1.562 0.406 +NO7 O18 O2 O O2 0 -3.833 -1.875 -0.384 +NO7 O20 O3 O OP -1 -5.615 -3.612 -0.772 +NO7 O21 O4 O O 0 -6.254 -1.293 0.086 +NO7 O22 O5 O O2 0 -5.398 -1.586 -2.243 +NO7 O24 O6 O OP -1 -5.569 -0.215 -4.333 +NO7 O25 O7 O OP -1 -3.778 0.287 -2.628 +NO7 O26 O8 O O 0 -6.194 0.791 -2.107 +NO7 O28 O9 O OH1 0 -2.850 0.714 2.538 +NO7 O30 O10 O OH1 0 -0.168 0.971 1.968 +NO7 P19 P1 P P 0 -5.368 -2.149 -0.744 +NO7 P23 P2 P P 0 -5.226 -0.098 -2.861 +NO7 H1 H1 H H 0 -3.164 -3.095 1.078 +NO7 H2 H2 H H 0 -4.146 -1.943 1.616 +NO7 H3 H3 H H 0 7.173 3.991 0.170 +NO7 H4 H4 H H 0 7.419 0.194 -1.154 +NO7 H5 H5 H H 0 6.556 0.864 -2.297 +NO7 H6 H6 H H 0 2.460 2.473 -2.764 +NO7 H7 H7 H H 0 1.356 -2.013 1.295 +NO7 H8 H8 H H 0 -0.824 -0.171 -1.000 +NO7 H9 H9 H H 0 -1.915 -1.525 2.246 +NO7 H10 H10 H H 0 -3.088 0.492 0.576 +NO7 H11 H11 H H 0 -1.126 1.598 0.341 +NO7 H12 H12 H H 0 5.614 -0.596 -0.305 +NO7 H16 H16 H H 0 -3.082 1.521 2.490 +NO7 H17 H17 H H 0 -0.391 1.665 2.389 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NO7 C10 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +NO7 C17 C(C[5]C[5]O[5]H)(OP)(H)2 +NO7 C01 C(CC)(H) +NO7 C02 C(CHHN)(CH) +NO7 C03 C(NC[6a]H)(CC)(H)2 +NO7 C05 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NCH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +NO7 C07 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +NO7 C09 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +NO7 C12 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +NO7 C14 C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +NO7 C16 C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +NO7 C27 C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +NO7 C29 C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +NO7 N04 N(C[6a]C[5a,6a]N[6a])(CCHH)(H) +NO7 N06 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +NO7 N08 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +NO7 N11 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +NO7 N13 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +NO7 O15 O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +NO7 O18 O(CC[5]HH)(PO3) +NO7 O20 O(PO3) +NO7 O21 O(PO3) +NO7 O22 O(PO3)2 +NO7 O24 O(PO3) +NO7 O25 O(PO3) +NO7 O26 O(PO3) +NO7 O28 O(C[5]C[5]2H)(H) +NO7 O30 O(C[5]C[5]2H)(H) +NO7 P19 P(OC)(OP)(O)2 +NO7 P23 P(OP)(O)3 +NO7 H1 H(CC[5]HO) +NO7 H2 H(CC[5]HO) +NO7 H3 H(CC) +NO7 H4 H(CCHN) +NO7 H5 H(CCHN) +NO7 H6 H(C[6a]N[6a]2) +NO7 H7 H(C[5a]N[5a]2) +NO7 H8 H(C[5]N[5a]C[5]O[5]) +NO7 H9 H(C[5]C[5]O[5]C) +NO7 H10 H(C[5]C[5]2O) +NO7 H11 H(C[5]C[5]2O) +NO7 H12 H(NC[6a]C) +NO7 H16 H(OC[5]) +NO7 H17 H(OC[5]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NO7 O26 P23 DOUBLE n 1.509 0.0200 1.509 0.0200 -NO7 O21 P19 DOUBLE n 1.493 0.0122 1.493 0.0122 -NO7 O24 P23 SINGLE n 1.509 0.0200 1.509 0.0200 -NO7 O22 P23 SINGLE n 1.614 0.0178 1.614 0.0178 -NO7 O25 P23 SINGLE n 1.509 0.0200 1.509 0.0200 -NO7 C01 C02 TRIPLE n 1.178 0.0107 1.178 0.0107 -NO7 O18 P19 SINGLE n 1.604 0.0133 1.604 0.0133 -NO7 O22 P19 SINGLE n 1.604 0.0133 1.604 0.0133 -NO7 O20 P19 SINGLE n 1.493 0.0122 1.493 0.0122 -NO7 C17 O18 SINGLE n 1.450 0.0166 1.450 0.0166 -NO7 C16 O15 SINGLE n 1.451 0.0100 1.451 0.0100 -NO7 C14 O15 SINGLE n 1.409 0.0100 1.409 0.0100 -NO7 C02 C03 SINGLE n 1.467 0.0100 1.467 0.0100 -NO7 C07 N06 SINGLE y 1.339 0.0100 1.339 0.0100 -NO7 C07 N08 DOUBLE y 1.330 0.0100 1.330 0.0100 -NO7 C05 N06 DOUBLE y 1.353 0.0100 1.353 0.0100 -NO7 C17 C16 SINGLE n 1.509 0.0100 1.509 0.0100 -NO7 C16 C27 SINGLE n 1.535 0.0100 1.535 0.0100 -NO7 C09 N08 SINGLE y 1.343 0.0100 1.343 0.0100 -NO7 C05 N04 SINGLE n 1.348 0.0200 1.348 0.0200 -NO7 C10 C05 SINGLE y 1.409 0.0100 1.409 0.0100 -NO7 C03 N04 SINGLE n 1.455 0.0100 1.455 0.0100 -NO7 C10 C09 DOUBLE y 1.381 0.0100 1.381 0.0100 -NO7 C09 N13 SINGLE y 1.372 0.0100 1.372 0.0100 -NO7 C10 N11 SINGLE y 1.388 0.0100 1.388 0.0100 -NO7 C14 N13 SINGLE n 1.458 0.0200 1.458 0.0200 -NO7 C12 N13 SINGLE y 1.372 0.0200 1.372 0.0200 -NO7 C14 C29 SINGLE n 1.525 0.0100 1.525 0.0100 -NO7 C12 N11 DOUBLE y 1.310 0.0100 1.310 0.0100 -NO7 C27 O28 SINGLE n 1.422 0.0100 1.422 0.0100 -NO7 C27 C29 SINGLE n 1.531 0.0100 1.531 0.0100 -NO7 C29 O30 SINGLE n 1.411 0.0100 1.411 0.0100 -NO7 C17 H1 SINGLE n 1.089 0.0100 0.989 0.0200 -NO7 C17 H2 SINGLE n 1.089 0.0100 0.989 0.0200 -NO7 C01 H3 SINGLE n 1.048 0.0100 0.950 0.0200 -NO7 C03 H4 SINGLE n 1.089 0.0100 0.986 0.0100 -NO7 C03 H5 SINGLE n 1.089 0.0100 0.986 0.0100 -NO7 C07 H6 SINGLE n 1.082 0.0130 0.945 0.0200 -NO7 C12 H7 SINGLE n 1.082 0.0130 0.942 0.0170 -NO7 C14 H8 SINGLE n 1.089 0.0100 0.984 0.0200 -NO7 C16 H9 SINGLE n 1.089 0.0100 0.981 0.0200 -NO7 C27 H10 SINGLE n 1.089 0.0100 0.992 0.0200 -NO7 C29 H11 SINGLE n 1.089 0.0100 0.994 0.0200 -NO7 N04 H12 SINGLE n 1.016 0.0100 0.873 0.0200 -NO7 O28 H16 SINGLE n 0.970 0.0120 0.849 0.0200 -NO7 O30 H17 SINGLE n 0.970 0.0120 0.849 0.0200 +NO7 O26 P23 DOUBLE n 1.516 0.0200 1.516 0.0200 +NO7 O21 P19 DOUBLE n 1.485 0.0100 1.485 0.0100 +NO7 O24 P23 SINGLE n 1.516 0.0200 1.516 0.0200 +NO7 O22 P23 SINGLE n 1.620 0.0143 1.620 0.0143 +NO7 O25 P23 SINGLE n 1.516 0.0200 1.516 0.0200 +NO7 C01 C02 TRIPLE n 1.176 0.0105 1.176 0.0105 +NO7 O18 P19 SINGLE n 1.598 0.0100 1.598 0.0100 +NO7 O22 P19 SINGLE n 1.601 0.0120 1.601 0.0120 +NO7 O20 P19 SINGLE n 1.485 0.0100 1.485 0.0100 +NO7 C17 O18 SINGLE n 1.445 0.0200 1.445 0.0200 +NO7 C16 O15 SINGLE n 1.444 0.0100 1.444 0.0100 +NO7 C14 O15 SINGLE n 1.423 0.0100 1.423 0.0100 +NO7 C02 C03 SINGLE n 1.471 0.0100 1.471 0.0100 +NO7 C07 N06 SINGLE y 1.338 0.0100 1.338 0.0100 +NO7 C07 N08 DOUBLE y 1.329 0.0100 1.329 0.0100 +NO7 C05 N06 DOUBLE y 1.351 0.0100 1.351 0.0100 +NO7 C17 C16 SINGLE n 1.509 0.0100 1.509 0.0100 +NO7 C16 C27 SINGLE n 1.532 0.0100 1.532 0.0100 +NO7 C09 N08 SINGLE y 1.344 0.0100 1.344 0.0100 +NO7 C05 N04 SINGLE n 1.343 0.0166 1.343 0.0166 +NO7 C10 C05 SINGLE y 1.409 0.0100 1.409 0.0100 +NO7 C03 N04 SINGLE n 1.459 0.0100 1.459 0.0100 +NO7 C10 C09 DOUBLE y 1.382 0.0100 1.382 0.0100 +NO7 C09 N13 SINGLE y 1.374 0.0101 1.374 0.0101 +NO7 C10 N11 SINGLE y 1.388 0.0100 1.388 0.0100 +NO7 C14 N13 SINGLE n 1.462 0.0102 1.462 0.0102 +NO7 C12 N13 SINGLE y 1.371 0.0100 1.371 0.0100 +NO7 C14 C29 SINGLE n 1.528 0.0100 1.528 0.0100 +NO7 C12 N11 DOUBLE y 1.311 0.0100 1.311 0.0100 +NO7 C27 O28 SINGLE n 1.422 0.0100 1.422 0.0100 +NO7 C27 C29 SINGLE n 1.532 0.0103 1.532 0.0103 +NO7 C29 O30 SINGLE n 1.412 0.0100 1.412 0.0100 +NO7 C17 H1 SINGLE n 1.092 0.0100 0.991 0.0200 +NO7 C17 H2 SINGLE n 1.092 0.0100 0.991 0.0200 +NO7 C01 H3 SINGLE n 1.044 0.0220 0.953 0.0200 +NO7 C03 H4 SINGLE n 1.092 0.0100 0.980 0.0104 +NO7 C03 H5 SINGLE n 1.092 0.0100 0.980 0.0104 +NO7 C07 H6 SINGLE n 1.085 0.0150 0.946 0.0200 +NO7 C12 H7 SINGLE n 1.085 0.0150 0.942 0.0168 +NO7 C14 H8 SINGLE n 1.092 0.0100 1.016 0.0200 +NO7 C16 H9 SINGLE n 1.092 0.0100 0.990 0.0200 +NO7 C27 H10 SINGLE n 1.092 0.0100 0.991 0.0200 +NO7 C29 H11 SINGLE n 1.092 0.0100 0.991 0.0200 +NO7 N04 H12 SINGLE n 1.013 0.0120 0.870 0.0200 +NO7 O28 H16 SINGLE n 0.972 0.0180 0.839 0.0200 +NO7 O30 H17 SINGLE n 0.972 0.0180 0.839 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -128,85 +178,86 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NO7 C05 C10 C09 117.450 1.50 -NO7 C05 C10 N11 132.406 1.50 -NO7 C09 C10 N11 110.145 1.50 -NO7 O18 C17 C16 109.342 1.50 -NO7 O18 C17 H1 109.845 1.50 -NO7 O18 C17 H2 109.845 1.50 -NO7 C16 C17 H1 109.624 1.50 -NO7 C16 C17 H2 109.624 1.50 -NO7 H1 C17 H2 108.472 1.50 -NO7 C02 C01 H3 179.517 1.50 -NO7 C01 C02 C03 178.300 1.50 -NO7 C02 C03 N04 112.258 1.50 -NO7 C02 C03 H4 109.127 1.50 -NO7 C02 C03 H5 109.127 1.50 -NO7 N04 C03 H4 109.109 1.50 -NO7 N04 C03 H5 109.109 1.50 -NO7 H4 C03 H5 107.890 1.50 -NO7 N06 C05 N04 119.256 1.50 -NO7 N06 C05 C10 117.928 1.50 -NO7 N04 C05 C10 122.816 1.50 -NO7 N06 C07 N08 129.179 1.50 -NO7 N06 C07 H6 115.387 1.50 -NO7 N08 C07 H6 115.430 1.50 -NO7 N08 C09 C10 126.332 1.50 -NO7 N08 C09 N13 125.923 1.50 -NO7 C10 C09 N13 107.745 1.69 -NO7 N13 C12 N11 112.130 1.94 -NO7 N13 C12 H7 124.701 2.19 -NO7 N11 C12 H7 123.170 1.50 -NO7 O15 C14 N13 108.167 1.51 -NO7 O15 C14 C29 106.047 1.50 -NO7 O15 C14 H8 109.807 1.50 -NO7 N13 C14 C29 113.752 2.20 -NO7 N13 C14 H8 109.246 1.50 -NO7 C29 C14 H8 109.015 1.50 -NO7 O15 C16 C17 109.123 1.50 -NO7 O15 C16 C27 105.388 1.50 -NO7 O15 C16 H9 108.947 1.50 -NO7 C17 C16 C27 116.008 1.52 -NO7 C17 C16 H9 108.268 1.50 -NO7 C27 C16 H9 109.363 1.86 -NO7 C16 C27 O28 111.281 2.46 -NO7 C16 C27 C29 102.602 1.50 -NO7 C16 C27 H10 110.452 2.54 -NO7 O28 C27 C29 111.581 2.83 -NO7 O28 C27 H10 110.380 1.67 -NO7 C29 C27 H10 110.504 1.75 -NO7 C14 C29 C27 101.239 1.50 -NO7 C14 C29 O30 111.715 2.69 -NO7 C14 C29 H11 110.636 1.70 -NO7 C27 C29 O30 112.782 2.45 -NO7 C27 C29 H11 110.596 1.51 -NO7 O30 C29 H11 110.448 1.97 -NO7 C05 N04 C03 121.949 2.30 -NO7 C05 N04 H12 119.519 1.50 -NO7 C03 N04 H12 118.532 1.50 -NO7 C07 N06 C05 118.291 1.50 -NO7 C07 N08 C09 110.824 1.50 -NO7 C10 N11 C12 103.927 1.50 -NO7 C09 N13 C14 125.158 1.54 -NO7 C09 N13 C12 107.594 1.50 -NO7 C14 N13 C12 126.078 2.46 -NO7 C16 O15 C14 109.903 1.50 -NO7 P19 O18 C17 118.553 2.41 -NO7 P23 O22 P19 132.584 3.00 -NO7 C27 O28 H16 108.744 3.00 -NO7 C29 O30 H17 109.103 2.13 -NO7 O21 P19 O18 109.410 1.50 -NO7 O21 P19 O22 108.816 2.14 -NO7 O21 P19 O20 118.411 2.35 -NO7 O18 P19 O22 101.065 1.97 -NO7 O18 P19 O20 109.410 1.50 -NO7 O22 P19 O20 108.816 2.14 -NO7 O26 P23 O24 112.716 1.50 -NO7 O26 P23 O22 105.965 2.38 -NO7 O26 P23 O25 112.716 1.50 -NO7 O24 P23 O22 105.965 2.38 -NO7 O24 P23 O25 112.716 1.50 -NO7 O22 P23 O25 105.965 2.38 +NO7 C05 C10 C09 116.376 1.50 +NO7 C05 C10 N11 132.978 1.50 +NO7 C09 C10 N11 110.646 1.50 +NO7 O18 C17 C16 109.454 1.61 +NO7 O18 C17 H1 109.882 1.50 +NO7 O18 C17 H2 109.882 1.50 +NO7 C16 C17 H1 109.589 1.50 +NO7 C16 C17 H2 109.589 1.50 +NO7 H1 C17 H2 108.471 1.50 +NO7 C02 C01 H3 180.000 3.00 +NO7 C01 C02 C03 180.000 3.00 +NO7 C02 C03 N04 113.045 1.61 +NO7 C02 C03 H4 109.197 1.50 +NO7 C02 C03 H5 109.197 1.50 +NO7 N04 C03 H4 108.993 1.50 +NO7 N04 C03 H5 108.993 1.50 +NO7 H4 C03 H5 107.708 1.50 +NO7 N06 C05 N04 119.606 1.50 +NO7 N06 C05 C10 118.039 1.50 +NO7 N04 C05 C10 122.355 1.50 +NO7 N06 C07 N08 129.311 1.50 +NO7 N06 C07 H6 115.313 1.50 +NO7 N08 C07 H6 115.376 1.50 +NO7 N08 C09 C10 126.456 1.50 +NO7 N08 C09 N13 127.747 1.50 +NO7 C10 C09 N13 105.797 1.50 +NO7 N13 C12 N11 113.692 1.50 +NO7 N13 C12 H7 122.949 1.50 +NO7 N11 C12 H7 123.359 1.50 +NO7 O15 C14 N13 108.577 1.50 +NO7 O15 C14 C29 106.114 1.65 +NO7 O15 C14 H8 109.833 2.53 +NO7 N13 C14 C29 113.380 2.77 +NO7 N13 C14 H8 109.411 1.50 +NO7 C29 C14 H8 109.222 1.50 +NO7 O15 C16 C17 109.154 1.50 +NO7 O15 C16 C27 105.318 1.50 +NO7 O15 C16 H9 109.120 1.50 +NO7 C17 C16 C27 115.288 1.50 +NO7 C17 C16 H9 108.351 1.59 +NO7 C27 C16 H9 109.322 2.54 +NO7 C16 C27 O28 110.713 3.00 +NO7 C16 C27 C29 102.593 1.50 +NO7 C16 C27 H10 110.577 3.00 +NO7 O28 C27 C29 111.671 3.00 +NO7 O28 C27 H10 110.541 2.08 +NO7 C29 C27 H10 110.454 1.85 +NO7 C14 C29 C27 101.406 1.50 +NO7 C14 C29 O30 110.814 3.00 +NO7 C14 C29 H11 110.342 1.91 +NO7 C27 C29 O30 112.677 3.00 +NO7 C27 C29 H11 110.788 1.91 +NO7 O30 C29 H11 110.904 1.50 +NO7 C05 N04 C03 121.991 3.00 +NO7 C05 N04 H12 120.522 1.50 +NO7 C03 N04 H12 117.488 3.00 +NO7 C07 N06 C05 118.618 1.50 +NO7 C07 N08 C09 111.202 1.50 +NO7 C10 N11 C12 103.906 1.50 +NO7 C09 N13 C14 126.969 2.94 +NO7 C09 N13 C12 105.958 1.50 +NO7 C14 N13 C12 127.072 3.00 +NO7 C16 O15 C14 109.502 2.85 +NO7 P19 O18 C17 116.362 1.50 +NO7 P23 O22 P19 132.613 3.00 +NO7 C27 O28 H16 109.389 3.00 +NO7 C29 O30 H17 109.217 3.00 +NO7 O21 P19 O18 109.340 2.31 +NO7 O21 P19 O22 109.053 3.00 +NO7 O21 P19 O20 118.805 3.00 +NO7 O18 P19 O22 100.137 3.00 +NO7 O18 P19 O20 109.340 2.31 +NO7 O22 P19 O20 109.053 3.00 +NO7 O26 P23 O24 112.609 3.00 +NO7 O26 P23 O22 106.004 3.00 +NO7 O26 P23 O25 112.609 3.00 +NO7 O24 P23 O22 106.004 3.00 +NO7 O24 P23 O25 112.609 3.00 +NO7 O22 P23 O25 106.004 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -217,33 +268,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -NO7 const_28 C05 C10 N11 C12 180.000 10.0 2 -NO7 const_sp2_sp2_3 N04 C05 C10 C09 180.000 5.0 2 -NO7 const_13 N08 C09 C10 C05 0.000 10.0 2 -NO7 sp3_sp3_11 C17 C16 C27 O28 60.000 10.0 3 -NO7 sp3_sp3_5 C17 C16 O15 C14 180.000 10.0 3 -NO7 sp3_sp3_20 O28 C27 C29 O30 -60.000 10.0 3 -NO7 sp3_sp3_58 C16 C27 O28 H16 180.000 10.0 3 -NO7 sp3_sp3_61 C14 C29 O30 H17 180.000 10.0 3 -NO7 sp3_sp3_30 C17 O18 P19 O21 60.000 10.0 3 -NO7 sp3_sp3_40 O15 C16 C17 O18 180.000 10.0 3 -NO7 sp3_sp3_34 C16 C17 O18 P19 180.000 10.0 3 -NO7 sp3_sp3_33 P23 O22 P19 O21 60.000 10.0 3 -NO7 sp3_sp3_27 P19 O22 P23 O26 60.000 10.0 3 -NO7 other_tor_1 H3 C01 C02 C03 180.000 10.0 1 -NO7 sp3_sp3_37 C01 C02 C03 N04 180.000 10.0 3 -NO7 sp2_sp3_2 C05 N04 C03 C02 120.000 10.0 6 -NO7 sp2_sp2_3 N06 C05 N04 C03 0.000 5.0 2 -NO7 const_sp2_sp2_6 N04 C05 N06 C07 180.000 5.0 2 -NO7 const_sp2_sp2_7 N08 C07 N06 C05 0.000 5.0 2 -NO7 const_sp2_sp2_9 N06 C07 N08 C09 0.000 5.0 2 -NO7 const_11 C10 C09 N08 C07 0.000 10.0 2 -NO7 const_20 N08 C09 N13 C14 0.000 10.0 2 -NO7 const_25 N13 C12 N11 C10 0.000 10.0 2 -NO7 const_21 N11 C12 N13 C09 0.000 10.0 2 -NO7 sp3_sp3_50 O15 C14 C29 O30 -60.000 10.0 3 -NO7 sp2_sp3_7 C09 N13 C14 O15 150.000 10.0 6 -NO7 sp3_sp3_2 N13 C14 O15 C16 -60.000 10.0 3 +NO7 const_0 C05 C10 N11 C12 180.000 0.0 1 +NO7 const_1 N04 C05 C10 C09 180.000 0.0 1 +NO7 const_2 N08 C09 C10 C05 0.000 0.0 1 +NO7 sp3_sp3_1 C17 C16 C27 O28 60.000 10.0 3 +NO7 sp3_sp3_2 C17 C16 O15 C14 180.000 10.0 3 +NO7 sp3_sp3_3 O28 C27 C29 O30 -60.000 10.0 3 +NO7 sp3_sp3_4 C16 C27 O28 H16 180.000 10.0 3 +NO7 sp3_sp3_5 C14 C29 O30 H17 180.000 10.0 3 +NO7 sp3_sp3_6 C17 O18 P19 O21 60.000 10.0 3 +NO7 sp3_sp3_7 O15 C16 C17 O18 180.000 10.0 3 +NO7 sp3_sp3_8 C16 C17 O18 P19 180.000 10.0 3 +NO7 sp3_sp3_9 P23 O22 P19 O21 60.000 10.0 3 +NO7 sp3_sp3_10 P19 O22 P23 O26 60.000 10.0 3 +NO7 sp2_sp3_1 C05 N04 C03 C02 120.000 20.0 6 +NO7 sp2_sp2_1 N06 C05 N04 C03 0.000 5.0 2 +NO7 const_3 N04 C05 N06 C07 180.000 0.0 1 +NO7 const_4 N08 C07 N06 C05 0.000 0.0 1 +NO7 const_5 N06 C07 N08 C09 0.000 0.0 1 +NO7 const_6 C10 C09 N08 C07 0.000 0.0 1 +NO7 const_7 N08 C09 N13 C14 0.000 0.0 1 +NO7 const_8 N13 C12 N11 C10 0.000 0.0 1 +NO7 const_9 N11 C12 N13 C09 0.000 0.0 1 +NO7 sp3_sp3_11 O15 C14 C29 O30 -60.000 10.0 3 +NO7 sp2_sp3_2 C09 N13 C14 O15 150.000 20.0 6 +NO7 sp3_sp3_12 N13 C14 O15 C16 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -252,53 +302,84 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -NO7 chir_1 C14 O15 N13 C29 positive -NO7 chir_2 C16 O15 C27 C17 negative -NO7 chir_3 C27 O28 C16 C29 positive -NO7 chir_4 C29 O30 C14 C27 negative -NO7 chir_5 P19 O22 O18 O20 both -NO7 chir_6 P23 O22 O24 O25 both +NO7 chir_1 C14 O15 N13 C29 positive +NO7 chir_2 C16 O15 C27 C17 negative +NO7 chir_3 C27 O28 C16 C29 positive +NO7 chir_4 C29 O30 C14 C27 negative +NO7 chir_5 P19 O22 O18 O20 both +NO7 chir_6 P23 O22 O24 O25 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -NO7 plan-1 C05 0.020 -NO7 plan-1 C07 0.020 -NO7 plan-1 C09 0.020 -NO7 plan-1 C10 0.020 -NO7 plan-1 C12 0.020 -NO7 plan-1 C14 0.020 -NO7 plan-1 H6 0.020 -NO7 plan-1 H7 0.020 -NO7 plan-1 N04 0.020 -NO7 plan-1 N06 0.020 -NO7 plan-1 N08 0.020 -NO7 plan-1 N11 0.020 -NO7 plan-1 N13 0.020 -NO7 plan-2 C03 0.020 -NO7 plan-2 C05 0.020 -NO7 plan-2 H12 0.020 -NO7 plan-2 N04 0.020 +NO7 plan-1 C05 0.020 +NO7 plan-1 C07 0.020 +NO7 plan-1 C09 0.020 +NO7 plan-1 C10 0.020 +NO7 plan-1 H6 0.020 +NO7 plan-1 N04 0.020 +NO7 plan-1 N06 0.020 +NO7 plan-1 N08 0.020 +NO7 plan-1 N11 0.020 +NO7 plan-1 N13 0.020 +NO7 plan-2 C05 0.020 +NO7 plan-2 C09 0.020 +NO7 plan-2 C10 0.020 +NO7 plan-2 C12 0.020 +NO7 plan-2 C14 0.020 +NO7 plan-2 H7 0.020 +NO7 plan-2 N08 0.020 +NO7 plan-2 N11 0.020 +NO7 plan-2 N13 0.020 +NO7 plan-3 C03 0.020 +NO7 plan-3 C05 0.020 +NO7 plan-3 H12 0.020 +NO7 plan-3 N04 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +NO7 ring-1 C10 YES +NO7 ring-1 C05 YES +NO7 ring-1 C07 YES +NO7 ring-1 C09 YES +NO7 ring-1 N06 YES +NO7 ring-1 N08 YES +NO7 ring-2 C10 YES +NO7 ring-2 C09 YES +NO7 ring-2 C12 YES +NO7 ring-2 N11 YES +NO7 ring-2 N13 YES +NO7 ring-3 C14 NO +NO7 ring-3 C16 NO +NO7 ring-3 C27 NO +NO7 ring-3 C29 NO +NO7 ring-3 O15 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -NO7 SMILES ACDLabs 12.01 c21ncn(c1ncnc2NCC#C)C3C(C(C(COP(O)(=O)OP(O)(O)=O)O3)O)O -NO7 InChI InChI 1.03 InChI=1S/C13H17N5O10P2/c1-2-3-14-11-8-12(16-5-15-11)18(6-17-8)13-10(20)9(19)7(27-13)4-26-30(24,25)28-29(21,22)23/h1,5-7,9-10,13,19-20H,3-4H2,(H,24,25)(H,14,15,16)(H2,21,22,23)/t7-,9-,10-,13+/m1/s1 -NO7 InChIKey InChI 1.03 DYWGWOPDXRINLT-HMMKDHSLSA-N -NO7 SMILES_CANONICAL CACTVS 3.385 O[C@H]1[C@@H](O)[C@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3c(NCC#C)ncnc23 -NO7 SMILES CACTVS 3.385 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3c(NCC#C)ncnc23 -NO7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C#CCNc1c2c(ncn1)n(cn2)[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O -NO7 SMILES "OpenEye OEToolkits" 2.0.7 C#CCNc1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O +NO7 SMILES ACDLabs 12.01 "c21ncn(c1ncnc2NCC#C)C3C(C(C(COP(O)(=O)OP(O)(O)=O)O3)O)O" +NO7 InChI InChI 1.03 "InChI=1S/C13H17N5O10P2/c1-2-3-14-11-8-12(16-5-15-11)18(6-17-8)13-10(20)9(19)7(27-13)4-26-30(24,25)28-29(21,22)23/h1,5-7,9-10,13,19-20H,3-4H2,(H,24,25)(H,14,15,16)(H2,21,22,23)/t7-,9-,10-,13+/m1/s1" +NO7 InChIKey InChI 1.03 DYWGWOPDXRINLT-HMMKDHSLSA-N +NO7 SMILES_CANONICAL CACTVS 3.385 "O[C@H]1[C@@H](O)[C@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3c(NCC#C)ncnc23" +NO7 SMILES CACTVS 3.385 "O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3c(NCC#C)ncnc23" +NO7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C#CCNc1c2c(ncn1)n(cn2)[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O" +NO7 SMILES "OpenEye OEToolkits" 2.0.7 "C#CCNc1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -NO7 acedrg 243 "dictionary generator" -NO7 acedrg_database 11 "data source" -NO7 rdkit 2017.03.2 "Chemoinformatics tool" -NO7 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NO7 acedrg 326 "dictionary generator" +NO7 acedrg_database 12 "data source" +NO7 rdkit 2023.03.3 "Chemoinformatics tool" +NO7 servalcat 0.4.120 'optimization tool' diff --git a/n/NOG.cif b/n/NOG.cif index 20d1d2107..3cf0c7579 100644 --- a/n/NOG.cif +++ b/n/NOG.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,134 +7,192 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NOG NOG 13-BETA-ETHYL-17-ALPHA-ETHYNYL-17-BETA-HYDROXYGON-4-EN-3-ONE NON-POLYMER 51 23 . -# +NOG NOG 13-BETA-ETHYL-17-ALPHA-ETHYNYL-17-BETA-HYDROXYGON-4-EN-3-ONE NON-POLYMER 51 23 . + data_comp_NOG -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NOG C1 C CH2 0 24.444 9.859 30.702 -NOG C2 C CH2 0 25.908 10.231 30.603 -NOG C3 C CR6 0 26.123 11.712 30.566 -NOG C4 C CR16 0 25.175 12.521 31.325 -NOG C5 C CR66 0 24.146 12.004 32.017 -NOG C6 C CH2 0 23.389 12.821 33.025 -NOG C7 C CH2 0 21.878 12.696 32.860 -NOG C8 C CH1 0 21.437 11.236 32.838 -NOG C9 C CH1 0 22.154 10.500 31.690 -NOG C10 C CH1 0 23.691 10.561 31.846 -NOG C11 C CH2 0 21.618 9.073 31.505 -NOG C12 C CH2 0 20.088 9.011 31.387 -NOG C13 C CT 0 19.383 9.648 32.595 -NOG C14 C CH1 0 19.924 11.099 32.676 -NOG C15 C CH2 0 18.999 11.783 33.682 -NOG C16 C CH2 0 17.614 11.144 33.427 -NOG C17 C CT 0 17.835 9.940 32.467 -NOG C18 C CH2 0 19.663 8.821 33.878 -NOG C19 C CH3 0 19.551 7.304 33.820 -NOG C20 C CSP 0 17.426 10.314 31.094 -NOG C21 C CSP 0 17.051 10.606 30.025 -NOG O3 O O 0 27.043 12.217 29.935 -NOG O17 O OH1 0 16.984 8.868 32.898 -NOG HC11 H H 0 24.011 10.077 29.862 -NOG HC12 H H 0 24.378 8.899 30.826 -NOG HC21 H H 0 26.382 9.858 31.367 -NOG HC22 H H 0 26.282 9.834 29.796 -NOG HC4 H H 0 25.293 13.457 31.324 -NOG HC61 H H 0 23.635 12.529 33.917 -NOG HC62 H H 0 23.640 13.754 32.939 -NOG HC71 H H 0 21.606 13.128 32.024 -NOG HC72 H H 0 21.435 13.159 33.599 -NOG HC8 H H 0 21.709 10.823 33.687 -NOG HC9 H H 0 21.937 10.987 30.867 -NOG H10C H H 0 23.923 10.097 32.677 -NOG H111 H H 0 21.905 8.527 32.254 -NOG H112 H H 0 22.001 8.691 30.700 -NOG H121 H H 0 19.807 8.084 31.290 -NOG H122 H H 0 19.827 9.482 30.576 -NOG H14C H H 0 19.729 11.519 31.808 -NOG H151 H H 0 18.971 12.749 33.529 -NOG H152 H H 0 19.297 11.616 34.599 -NOG H161 H H 0 17.003 11.803 33.025 -NOG H162 H H 0 17.221 10.838 34.276 -NOG H181 H H 0 19.066 9.131 34.582 -NOG H182 H H 0 20.565 9.026 34.175 -NOG H191 H H 0 19.302 6.961 34.698 -NOG H192 H H 0 20.409 6.922 33.559 -NOG H193 H H 0 18.875 7.042 33.173 -NOG H21C H H 0 16.734 10.850 29.161 -NOG H17O H H 0 17.043 8.227 32.345 +NOG C1 C1 C CH2 0 24.418 10.080 30.448 +NOG C2 C2 C CH2 0 25.923 10.297 30.454 +NOG C3 C3 C CR6 0 26.300 11.711 30.757 +NOG C4 C4 C CR16 0 25.390 12.470 31.622 +NOG C5 C5 C CR66 0 24.219 11.994 32.086 +NOG C6 C6 C CH2 0 23.394 12.827 33.043 +NOG C7 C7 C CH2 0 21.879 12.711 32.890 +NOG C8 C8 C CH1 0 21.422 11.251 32.823 +NOG C9 C9 C CH1 0 22.126 10.510 31.654 +NOG C10 C10 C CH1 0 23.694 10.608 31.723 +NOG C11 C11 C CH2 0 21.581 9.071 31.483 +NOG C12 C12 C CH2 0 20.041 8.965 31.431 +NOG C13 C13 C CT 0 19.334 9.607 32.640 +NOG C14 C14 C CH1 0 19.863 11.080 32.708 +NOG C15 C15 C CH2 0 18.903 11.807 33.671 +NOG C16 C16 C CH2 0 17.530 11.190 33.380 +NOG C17 C17 C CT 0 17.769 9.898 32.528 +NOG C18 C18 C CH2 0 19.577 8.769 33.960 +NOG C19 C19 C CH3 0 19.405 7.239 33.960 +NOG C20 C20 C CSP 0 17.337 10.183 31.138 +NOG C21 C21 C CSP 0 16.995 10.410 30.035 +NOG O3 O3 O O 0 27.332 12.206 30.323 +NOG O17 O17 O OH1 0 16.878 8.888 33.025 +NOG HC11 HC11 H H 0 24.252 9.131 30.353 +NOG HC12 HC12 H H 0 24.048 10.516 29.667 +NOG HC21 HC21 H H 0 26.286 10.051 29.579 +NOG HC22 HC22 H H 0 26.330 9.708 31.120 +NOG HC4 HC4 H H 0 25.653 13.337 31.859 +NOG HC61 HC61 H H 0 23.639 13.763 32.934 +NOG HC62 HC62 H H 0 23.634 12.571 33.951 +NOG HC71 HC71 H H 0 21.601 13.178 32.081 +NOG HC72 HC72 H H 0 21.459 13.150 33.648 +NOG HC8 HC8 H H 0 21.712 10.814 33.654 +NOG HC9 HC9 H H 0 21.858 10.974 30.822 +NOG H10C H10C H H 0 23.970 10.021 32.458 +NOG H111 H111 H H 0 21.915 8.519 32.213 +NOG H112 H112 H H 0 21.930 8.698 30.654 +NOG H121 H121 H H 0 19.791 8.029 31.353 +NOG H122 H122 H H 0 19.743 9.400 30.613 +NOG H14C H14C H H 0 19.656 11.475 31.831 +NOG H151 H151 H H 0 18.894 12.771 33.496 +NOG H152 H152 H H 0 19.164 11.668 34.606 +NOG H161 H161 H H 0 16.966 11.830 32.892 +NOG H162 H162 H H 0 17.078 10.961 34.222 +NOG H181 H181 H H 0 18.988 9.111 34.664 +NOG H182 H182 H H 0 20.491 8.939 34.266 +NOG H191 H191 H H 0 19.335 6.919 34.880 +NOG H192 H192 H H 0 20.179 6.821 33.537 +NOG H193 H193 H H 0 18.599 6.994 33.470 +NOG H21C H21C H H 0 16.719 10.595 29.142 +NOG H17O H17O H H 0 16.058 9.100 32.938 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NOG C1 C[6](C[6,6]C[6,6]2H)(C[6]C[6]HH)(H)2{1|C<3>,1|H<1>,1|O<1>,3|C<4>} +NOG C2 C[6](C[6]C[6,6]HH)(C[6]C[6]O)(H)2{1|C<3>,1|C<4>,2|H<1>} +NOG C3 C[6](C[6]C[6,6]H)(C[6]C[6]HH)(O){2|C<4>,2|H<1>} +NOG C4 C[6](C[6,6]C[6,6]C[6])(C[6]C[6]O)(H){3|C<4>,5|H<1>} +NOG C5 C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(C[6]C[6]H){1|O<1>,3|C<4>,5|H<1>} +NOG C6 C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6]HH)(H)2{1|C<3>,3|C<4>,3|H<1>} +NOG C7 C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6,6]HH)(H)2{1|C<3>,2|H<1>,4|C<4>} +NOG C8 C[6,6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(H){1|C<3>,5|C<4>,7|H<1>} +NOG C9 C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(H){1|C<3>,4|C<4>,7|H<1>} +NOG C10 C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2)(C[6]C[6]HH)(H){1|C<3>,3|C<4>,8|H<1>} +NOG C11 C[6](C[6,6]C[6,6]2H)(C[6]C[5,6]HH)(H)2{1|C<3>,2|H<1>,5|C<4>} +NOG C12 C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6,6]HH)(H)2{1|C<2>,1|O<2>,2|H<1>,4|C<4>} +NOG C13 C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CCHH){2|C<4>,7|H<1>} +NOG C14 C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<2>,1|O<2>,3|C<4>,7|H<1>} +NOG C15 C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(H)2{1|C<2>,1|H<1>,1|O<2>,4|C<4>} +NOG C16 C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>} +NOG C17 C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OH){2|C<4>,5|H<1>} +NOG C18 C(C[5,6]C[5,6]C[5]C[6])(CH3)(H)2 +NOG C19 C(CC[5,6]HH)(H)3 +NOG C20 C(C[5]C[5,6]C[5]O)(CH) +NOG C21 C(CC[5])(H) +NOG O3 O(C[6]C[6]2) +NOG O17 O(C[5]C[5,6]C[5]C)(H) +NOG HC11 H(C[6]C[6,6]C[6]H) +NOG HC12 H(C[6]C[6,6]C[6]H) +NOG HC21 H(C[6]C[6]2H) +NOG HC22 H(C[6]C[6]2H) +NOG HC4 H(C[6]C[6,6]C[6]) +NOG HC61 H(C[6]C[6,6]C[6]H) +NOG HC62 H(C[6]C[6,6]C[6]H) +NOG HC71 H(C[6]C[6,6]C[6]H) +NOG HC72 H(C[6]C[6,6]C[6]H) +NOG HC8 H(C[6,6]C[5,6]C[6,6]C[6]) +NOG HC9 H(C[6,6]C[6,6]2C[6]) +NOG H10C H(C[6,6]C[6,6]2C[6]) +NOG H111 H(C[6]C[6,6]C[6]H) +NOG H112 H(C[6]C[6,6]C[6]H) +NOG H121 H(C[6]C[5,6]C[6]H) +NOG H122 H(C[6]C[5,6]C[6]H) +NOG H14C H(C[5,6]C[5,6]C[6,6]C[5]) +NOG H151 H(C[5]C[5,6]C[5]H) +NOG H152 H(C[5]C[5,6]C[5]H) +NOG H161 H(C[5]C[5]2H) +NOG H162 H(C[5]C[5]2H) +NOG H181 H(CC[5,6]CH) +NOG H182 H(CC[5,6]CH) +NOG H191 H(CCHH) +NOG H192 H(CCHH) +NOG H193 H(CCHH) +NOG H21C H(CC) +NOG H17O H(OC[5]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NOG C1 C2 SINGLE n 1.503 0.0200 1.503 0.0200 -NOG C1 C10 SINGLE n 1.532 0.0114 1.532 0.0114 -NOG C2 C3 SINGLE n 1.496 0.0100 1.496 0.0100 -NOG C3 C4 SINGLE n 1.458 0.0100 1.458 0.0100 -NOG C3 O3 DOUBLE n 1.225 0.0100 1.225 0.0100 -NOG C4 C5 DOUBLE n 1.341 0.0100 1.341 0.0100 -NOG C5 C6 SINGLE n 1.499 0.0100 1.499 0.0100 -NOG C5 C10 SINGLE n 1.516 0.0100 1.516 0.0100 -NOG C6 C7 SINGLE n 1.524 0.0116 1.524 0.0116 -NOG C7 C8 SINGLE n 1.524 0.0100 1.524 0.0100 -NOG C8 C9 SINGLE n 1.537 0.0100 1.537 0.0100 -NOG C8 C14 SINGLE n 1.522 0.0100 1.522 0.0100 -NOG C9 C10 SINGLE n 1.541 0.0100 1.541 0.0100 -NOG C9 C11 SINGLE n 1.532 0.0100 1.532 0.0100 -NOG C11 C12 SINGLE n 1.534 0.0100 1.534 0.0100 -NOG C12 C13 SINGLE n 1.530 0.0100 1.530 0.0100 -NOG C13 C14 SINGLE n 1.541 0.0100 1.541 0.0100 -NOG C13 C17 SINGLE n 1.551 0.0152 1.551 0.0152 -NOG C13 C18 SINGLE n 1.539 0.0100 1.539 0.0100 -NOG C14 C15 SINGLE n 1.529 0.0100 1.529 0.0100 -NOG C15 C16 SINGLE n 1.546 0.0100 1.546 0.0100 -NOG C16 C17 SINGLE n 1.552 0.0100 1.552 0.0100 -NOG C17 C20 SINGLE n 1.477 0.0100 1.477 0.0100 -NOG C17 O17 SINGLE n 1.433 0.0100 1.433 0.0100 -NOG C18 C19 SINGLE n 1.520 0.0102 1.520 0.0102 -NOG C20 C21 TRIPLE n 1.170 0.0100 1.170 0.0100 -NOG C1 HC11 SINGLE n 1.089 0.0100 0.970 0.0100 -NOG C1 HC12 SINGLE n 1.089 0.0100 0.970 0.0100 -NOG C2 HC21 SINGLE n 1.089 0.0100 0.974 0.0163 -NOG C2 HC22 SINGLE n 1.089 0.0100 0.974 0.0163 -NOG C4 HC4 SINGLE n 1.082 0.0130 0.944 0.0134 -NOG C6 HC61 SINGLE n 1.089 0.0100 0.970 0.0100 -NOG C6 HC62 SINGLE n 1.089 0.0100 0.970 0.0100 -NOG C7 HC71 SINGLE n 1.089 0.0100 0.979 0.0128 -NOG C7 HC72 SINGLE n 1.089 0.0100 0.979 0.0128 -NOG C8 HC8 SINGLE n 1.089 0.0100 0.985 0.0153 -NOG C9 HC9 SINGLE n 1.089 0.0100 0.980 0.0100 -NOG C10 H10C SINGLE n 1.089 0.0100 0.980 0.0100 -NOG C11 H111 SINGLE n 1.089 0.0100 0.970 0.0100 -NOG C11 H112 SINGLE n 1.089 0.0100 0.970 0.0100 -NOG C12 H121 SINGLE n 1.089 0.0100 0.974 0.0100 -NOG C12 H122 SINGLE n 1.089 0.0100 0.974 0.0100 -NOG C14 H14C SINGLE n 1.089 0.0100 0.984 0.0100 -NOG C15 H151 SINGLE n 1.089 0.0100 0.978 0.0100 -NOG C15 H152 SINGLE n 1.089 0.0100 0.978 0.0100 -NOG C16 H161 SINGLE n 1.089 0.0100 0.984 0.0105 -NOG C16 H162 SINGLE n 1.089 0.0100 0.984 0.0105 -NOG C18 H181 SINGLE n 1.089 0.0100 0.974 0.0108 -NOG C18 H182 SINGLE n 1.089 0.0100 0.974 0.0108 -NOG C19 H191 SINGLE n 1.089 0.0100 0.975 0.0200 -NOG C19 H192 SINGLE n 1.089 0.0100 0.975 0.0200 -NOG C19 H193 SINGLE n 1.089 0.0100 0.975 0.0200 -NOG C21 H21C SINGLE n 1.048 0.0100 0.950 0.0200 -NOG O17 H17O SINGLE n 0.970 0.0120 0.848 0.0200 +NOG C1 C2 SINGLE n 1.509 0.0200 1.509 0.0200 +NOG C1 C10 SINGLE n 1.532 0.0148 1.532 0.0148 +NOG C2 C3 SINGLE n 1.486 0.0200 1.486 0.0200 +NOG C3 C4 SINGLE n 1.460 0.0135 1.460 0.0135 +NOG C3 O3 DOUBLE n 1.224 0.0100 1.224 0.0100 +NOG C4 C5 DOUBLE n 1.337 0.0100 1.337 0.0100 +NOG C5 C6 SINGLE n 1.502 0.0109 1.502 0.0109 +NOG C5 C10 SINGLE n 1.508 0.0100 1.508 0.0100 +NOG C6 C7 SINGLE n 1.524 0.0109 1.524 0.0109 +NOG C7 C8 SINGLE n 1.523 0.0100 1.523 0.0100 +NOG C8 C9 SINGLE n 1.532 0.0113 1.532 0.0113 +NOG C8 C14 SINGLE n 1.518 0.0171 1.518 0.0171 +NOG C9 C10 SINGLE n 1.546 0.0115 1.546 0.0115 +NOG C9 C11 SINGLE n 1.530 0.0116 1.530 0.0116 +NOG C11 C12 SINGLE n 1.533 0.0100 1.533 0.0100 +NOG C12 C13 SINGLE n 1.522 0.0100 1.522 0.0100 +NOG C13 C14 SINGLE n 1.543 0.0100 1.543 0.0100 +NOG C13 C17 SINGLE n 1.574 0.0100 1.574 0.0100 +NOG C13 C18 SINGLE n 1.548 0.0100 1.548 0.0100 +NOG C14 C15 SINGLE n 1.535 0.0100 1.535 0.0100 +NOG C15 C16 SINGLE n 1.535 0.0100 1.535 0.0100 +NOG C16 C17 SINGLE n 1.555 0.0116 1.555 0.0116 +NOG C17 C20 SINGLE n 1.477 0.0100 1.477 0.0100 +NOG C17 O17 SINGLE n 1.430 0.0100 1.430 0.0100 +NOG C18 C19 SINGLE n 1.510 0.0200 1.510 0.0200 +NOG C20 C21 TRIPLE n 1.177 0.0127 1.177 0.0127 +NOG C1 HC11 SINGLE n 1.092 0.0100 0.968 0.0103 +NOG C1 HC12 SINGLE n 1.092 0.0100 0.968 0.0103 +NOG C2 HC21 SINGLE n 1.092 0.0100 0.978 0.0197 +NOG C2 HC22 SINGLE n 1.092 0.0100 0.978 0.0197 +NOG C4 HC4 SINGLE n 1.085 0.0150 0.934 0.0200 +NOG C6 HC61 SINGLE n 1.092 0.0100 0.973 0.0133 +NOG C6 HC62 SINGLE n 1.092 0.0100 0.973 0.0133 +NOG C7 HC71 SINGLE n 1.092 0.0100 0.972 0.0200 +NOG C7 HC72 SINGLE n 1.092 0.0100 0.972 0.0200 +NOG C8 HC8 SINGLE n 1.092 0.0100 0.982 0.0100 +NOG C9 HC9 SINGLE n 1.092 0.0100 0.986 0.0163 +NOG C10 H10C SINGLE n 1.092 0.0100 0.980 0.0200 +NOG C11 H111 SINGLE n 1.092 0.0100 0.975 0.0154 +NOG C11 H112 SINGLE n 1.092 0.0100 0.975 0.0154 +NOG C12 H121 SINGLE n 1.092 0.0100 0.973 0.0120 +NOG C12 H122 SINGLE n 1.092 0.0100 0.973 0.0120 +NOG C14 H14C SINGLE n 1.092 0.0100 0.980 0.0116 +NOG C15 H151 SINGLE n 1.092 0.0100 0.980 0.0164 +NOG C15 H152 SINGLE n 1.092 0.0100 0.980 0.0164 +NOG C16 H161 SINGLE n 1.092 0.0100 0.982 0.0103 +NOG C16 H162 SINGLE n 1.092 0.0100 0.982 0.0103 +NOG C18 H181 SINGLE n 1.092 0.0100 0.981 0.0162 +NOG C18 H182 SINGLE n 1.092 0.0100 0.981 0.0162 +NOG C19 H191 SINGLE n 1.092 0.0100 0.976 0.0140 +NOG C19 H192 SINGLE n 1.092 0.0100 0.976 0.0140 +NOG C19 H193 SINGLE n 1.092 0.0100 0.976 0.0140 +NOG C21 H21C SINGLE n 1.044 0.0220 0.953 0.0200 +NOG O17 H17O SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -143,114 +200,115 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NOG C2 C1 C10 112.610 2.05 -NOG C2 C1 HC11 108.912 1.50 -NOG C2 C1 HC12 108.912 1.50 -NOG C10 C1 HC11 109.078 1.50 -NOG C10 C1 HC12 109.078 1.50 -NOG HC11 C1 HC12 107.830 1.50 -NOG C1 C2 C3 112.313 1.50 -NOG C1 C2 HC21 109.080 1.50 -NOG C1 C2 HC22 109.080 1.50 -NOG C3 C2 HC21 109.137 1.50 -NOG C3 C2 HC22 109.137 1.50 -NOG HC21 C2 HC22 107.932 1.50 -NOG C2 C3 C4 116.406 1.50 -NOG C2 C3 O3 121.837 1.50 -NOG C4 C3 O3 121.757 1.50 -NOG C3 C4 C5 123.854 1.50 -NOG C3 C4 HC4 117.872 1.50 -NOG C5 C4 HC4 118.274 1.50 -NOG C4 C5 C6 121.559 1.50 -NOG C4 C5 C10 122.628 1.50 -NOG C6 C5 C10 115.813 1.50 -NOG C5 C6 C7 112.111 1.50 -NOG C5 C6 HC61 109.237 1.50 -NOG C5 C6 HC62 109.237 1.50 -NOG C7 C6 HC61 109.205 1.50 -NOG C7 C6 HC62 109.205 1.50 -NOG HC61 C6 HC62 107.957 1.50 -NOG C6 C7 C8 111.699 1.50 -NOG C6 C7 HC71 109.235 1.50 -NOG C6 C7 HC72 109.235 1.50 -NOG C8 C7 HC71 109.128 1.50 -NOG C8 C7 HC72 109.128 1.50 -NOG HC71 C7 HC72 107.970 1.50 -NOG C7 C8 C9 110.228 1.50 -NOG C7 C8 C14 111.562 1.50 -NOG C7 C8 HC8 108.639 1.50 -NOG C9 C8 C14 108.763 1.50 -NOG C9 C8 HC8 108.274 1.50 -NOG C14 C8 HC8 108.729 1.50 -NOG C8 C9 C10 112.068 1.50 -NOG C8 C9 C11 112.023 1.50 -NOG C8 C9 HC9 106.902 1.50 -NOG C10 C9 C11 111.995 1.50 -NOG C10 C9 HC9 106.872 1.50 -NOG C11 C9 HC9 106.834 1.50 -NOG C1 C10 C5 110.894 1.59 -NOG C1 C10 C9 112.218 1.50 -NOG C1 C10 H10C 107.157 1.50 -NOG C5 C10 C9 109.664 2.20 -NOG C5 C10 H10C 106.240 1.50 -NOG C9 C10 H10C 107.440 1.50 -NOG C9 C11 C12 113.631 1.50 -NOG C9 C11 H111 108.841 1.50 -NOG C9 C11 H112 108.841 1.50 -NOG C12 C11 H111 108.860 1.50 -NOG C12 C11 H112 108.860 1.50 -NOG H111 C11 H112 107.720 1.50 -NOG C11 C12 C13 111.796 1.50 -NOG C11 C12 H121 109.340 1.50 -NOG C11 C12 H122 109.340 1.50 -NOG C13 C12 H121 109.186 1.50 -NOG C13 C12 H122 109.186 1.50 -NOG H121 C12 H122 107.979 1.50 -NOG C12 C13 C14 107.545 1.50 -NOG C12 C13 C17 116.797 1.50 -NOG C12 C13 C18 110.622 1.51 -NOG C14 C13 C17 99.869 1.50 -NOG C14 C13 C18 112.927 1.94 -NOG C17 C13 C18 110.259 2.21 -NOG C8 C14 C13 114.389 1.50 -NOG C8 C14 C15 119.365 1.50 -NOG C8 C14 H14C 106.057 1.50 -NOG C13 C14 C15 104.140 1.50 -NOG C13 C14 H14C 106.191 1.50 -NOG C15 C14 H14C 106.241 1.50 -NOG C14 C15 C16 104.122 1.50 -NOG C14 C15 H151 110.972 1.50 -NOG C14 C15 H152 110.972 1.50 -NOG C16 C15 H151 111.069 1.50 -NOG C16 C15 H152 111.069 1.50 -NOG H151 C15 H152 109.060 1.50 -NOG C15 C16 C17 104.443 2.26 -NOG C15 C16 H161 110.386 1.50 -NOG C15 C16 H162 110.386 1.50 -NOG C17 C16 H161 110.432 1.50 -NOG C17 C16 H162 110.432 1.50 -NOG H161 C16 H162 108.495 1.50 -NOG C13 C17 C16 102.713 1.50 -NOG C13 C17 C20 111.365 1.50 -NOG C13 C17 O17 113.288 2.60 -NOG C16 C17 C20 111.329 2.26 -NOG C16 C17 O17 109.460 1.94 -NOG C20 C17 O17 108.861 1.50 -NOG C13 C18 C19 113.931 2.76 -NOG C13 C18 H181 108.183 1.50 -NOG C13 C18 H182 108.183 1.50 -NOG C19 C18 H181 108.583 1.50 -NOG C19 C18 H182 108.583 1.50 -NOG H181 C18 H182 107.496 1.50 -NOG C18 C19 H191 109.684 1.50 -NOG C18 C19 H192 109.684 1.50 -NOG C18 C19 H193 109.684 1.50 -NOG H191 C19 H192 109.276 1.50 -NOG H191 C19 H193 109.276 1.50 -NOG H192 C19 H193 109.276 1.50 -NOG C17 C20 C21 177.354 1.50 -NOG C20 C21 H21C 178.856 1.75 -NOG C17 O17 H17O 107.535 3.00 +NOG C2 C1 C10 112.644 1.84 +NOG C2 C1 HC11 108.809 1.50 +NOG C2 C1 HC12 108.809 1.50 +NOG C10 C1 HC11 109.161 1.50 +NOG C10 C1 HC12 109.161 1.50 +NOG HC11 C1 HC12 107.758 3.00 +NOG C1 C2 C3 112.086 1.73 +NOG C1 C2 HC21 109.251 1.50 +NOG C1 C2 HC22 109.251 1.50 +NOG C3 C2 HC21 109.053 1.50 +NOG C3 C2 HC22 109.053 1.50 +NOG HC21 C2 HC22 107.914 2.91 +NOG C2 C3 C4 116.372 1.50 +NOG C2 C3 O3 121.847 1.50 +NOG C4 C3 O3 121.782 1.50 +NOG C3 C4 C5 123.212 1.50 +NOG C3 C4 HC4 117.965 1.50 +NOG C5 C4 HC4 118.823 1.50 +NOG C4 C5 C6 121.135 1.50 +NOG C4 C5 C10 122.623 1.50 +NOG C6 C5 C10 116.242 1.50 +NOG C5 C6 C7 112.819 3.00 +NOG C5 C6 HC61 108.926 1.50 +NOG C5 C6 HC62 108.926 1.50 +NOG C7 C6 HC61 109.247 1.50 +NOG C7 C6 HC62 109.247 1.50 +NOG HC61 C6 HC62 107.919 1.50 +NOG C6 C7 C8 111.714 1.50 +NOG C6 C7 HC71 109.257 1.50 +NOG C6 C7 HC72 109.257 1.50 +NOG C8 C7 HC71 109.108 1.50 +NOG C8 C7 HC72 109.108 1.50 +NOG HC71 C7 HC72 107.996 1.50 +NOG C7 C8 C9 110.563 1.50 +NOG C7 C8 C14 111.579 1.50 +NOG C7 C8 HC8 108.553 1.50 +NOG C9 C8 C14 109.345 1.50 +NOG C9 C8 HC8 108.545 2.45 +NOG C14 C8 HC8 108.689 1.50 +NOG C8 C9 C10 111.851 1.50 +NOG C8 C9 C11 112.022 1.50 +NOG C8 C9 HC9 107.199 3.00 +NOG C10 C9 C11 112.158 1.50 +NOG C10 C9 HC9 106.720 1.50 +NOG C11 C9 HC9 106.722 3.00 +NOG C1 C10 C5 111.565 1.50 +NOG C1 C10 C9 112.155 2.94 +NOG C1 C10 H10C 107.515 1.50 +NOG C5 C10 C9 110.692 2.96 +NOG C5 C10 H10C 107.019 1.50 +NOG C9 C10 H10C 107.273 1.50 +NOG C9 C11 C12 113.316 1.50 +NOG C9 C11 H111 108.750 1.50 +NOG C9 C11 H112 108.750 1.50 +NOG C12 C11 H111 108.864 1.50 +NOG C12 C11 H112 108.864 1.50 +NOG H111 C11 H112 107.743 1.50 +NOG C11 C12 C13 110.361 1.50 +NOG C11 C12 H121 109.353 1.50 +NOG C11 C12 H122 109.353 1.50 +NOG C13 C12 H121 109.585 1.50 +NOG C13 C12 H122 109.585 1.50 +NOG H121 C12 H122 107.936 1.50 +NOG C12 C13 C14 107.584 1.50 +NOG C12 C13 C17 117.842 1.50 +NOG C12 C13 C18 111.335 1.50 +NOG C14 C13 C17 99.701 1.50 +NOG C14 C13 C18 112.043 1.50 +NOG C17 C13 C18 107.809 1.50 +NOG C8 C14 C13 114.830 1.50 +NOG C8 C14 C15 119.037 2.17 +NOG C8 C14 H14C 106.088 1.50 +NOG C13 C14 C15 103.981 1.50 +NOG C13 C14 H14C 106.051 1.50 +NOG C15 C14 H14C 106.275 1.50 +NOG C14 C15 C16 104.217 1.50 +NOG C14 C15 H151 110.993 1.50 +NOG C14 C15 H152 110.993 1.50 +NOG C16 C15 H151 111.001 1.50 +NOG C16 C15 H152 111.001 1.50 +NOG H151 C15 H152 108.868 2.99 +NOG C15 C16 C17 104.595 3.00 +NOG C15 C16 H161 110.399 1.50 +NOG C15 C16 H162 110.399 1.50 +NOG C17 C16 H161 110.302 1.74 +NOG C17 C16 H162 110.302 1.74 +NOG H161 C16 H162 108.565 1.50 +NOG C13 C17 C16 103.323 1.50 +NOG C13 C17 C20 111.245 1.50 +NOG C13 C17 O17 113.694 3.00 +NOG C16 C17 C20 110.460 2.24 +NOG C16 C17 O17 110.364 3.00 +NOG C20 C17 O17 108.987 1.50 +NOG C13 C18 C19 116.310 1.50 +NOG C13 C18 H181 108.215 1.50 +NOG C13 C18 H182 108.215 1.50 +NOG C19 C18 H181 108.263 1.50 +NOG C19 C18 H182 108.263 1.50 +NOG H181 C18 H182 107.656 1.50 +NOG C18 C19 H191 109.586 1.50 +NOG C18 C19 H192 109.586 1.50 +NOG C18 C19 H193 109.586 1.50 +NOG H191 C19 H192 109.322 1.50 +NOG H191 C19 H193 109.322 1.50 +NOG H192 C19 H193 109.322 1.50 +NOG C17 C20 C21 180.000 3.00 +NOG C20 C21 H21C 180.000 3.00 +NOG C17 O17 H17O 108.808 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -261,30 +319,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -NOG sp3_sp3_1 C10 C1 C2 C3 60.000 10.0 3 -NOG sp3_sp3_109 C2 C1 C10 C5 180.000 10.0 3 -NOG sp3_sp3_55 C9 C11 C12 C13 60.000 10.0 3 -NOG sp3_sp3_66 C11 C12 C13 C18 180.000 10.0 3 -NOG sp3_sp3_79 C18 C13 C14 C8 180.000 10.0 3 -NOG sp3_sp3_134 C18 C13 C17 C20 60.000 10.0 3 -NOG sp3_sp3_136 C12 C13 C18 C19 180.000 10.0 3 -NOG sp3_sp3_85 C8 C14 C15 C16 180.000 10.0 3 -NOG sp3_sp3_91 C14 C15 C16 C17 60.000 10.0 3 -NOG sp3_sp3_101 C15 C16 C17 C20 60.000 10.0 3 -NOG sp3_sp3_147 C20 C17 O17 H17O -60.000 10.0 3 -NOG sp3_sp3_148 C13 C18 C19 H191 180.000 10.0 3 -NOG other_tor_1 C17 C20 C21 H21C 180.000 10.0 1 -NOG sp2_sp3_4 O3 C3 C2 C1 180.000 10.0 6 -NOG sp2_sp2_3 O3 C3 C4 C5 180.000 5.0 2 -NOG sp2_sp2_6 C3 C4 C5 C6 180.000 5.0 2 -NOG sp2_sp3_16 C4 C5 C6 C7 180.000 10.0 6 -NOG sp2_sp3_7 C4 C5 C10 C1 0.000 10.0 6 -NOG sp3_sp3_10 C5 C6 C7 C8 -60.000 10.0 3 -NOG sp3_sp3_19 C6 C7 C8 C9 60.000 10.0 3 -NOG sp3_sp3_119 C13 C14 C8 C7 -60.000 10.0 3 -NOG sp3_sp3_28 C7 C8 C9 C10 -60.000 10.0 3 -NOG sp3_sp3_46 C12 C11 C9 C8 -60.000 10.0 3 -NOG sp3_sp3_40 C1 C10 C9 C8 -60.000 10.0 3 +NOG sp3_sp3_1 C10 C1 C2 C3 60.000 10.0 3 +NOG sp3_sp3_2 C2 C1 C10 C5 180.000 10.0 3 +NOG sp3_sp3_3 C9 C11 C12 C13 60.000 10.0 3 +NOG sp3_sp3_4 C11 C12 C13 C18 180.000 10.0 3 +NOG sp3_sp3_5 C18 C13 C14 C8 180.000 10.0 3 +NOG sp3_sp3_6 C18 C13 C17 C20 60.000 10.0 3 +NOG sp3_sp3_7 C12 C13 C18 C19 180.000 10.0 3 +NOG sp3_sp3_8 C8 C14 C15 C16 180.000 10.0 3 +NOG sp3_sp3_9 C14 C15 C16 C17 60.000 10.0 3 +NOG sp3_sp3_10 C15 C16 C17 C20 60.000 10.0 3 +NOG sp3_sp3_11 C20 C17 O17 H17O -60.000 10.0 3 +NOG sp3_sp3_12 C13 C18 C19 H191 180.000 10.0 3 +NOG sp2_sp3_1 O3 C3 C2 C1 180.000 20.0 6 +NOG sp2_sp2_1 O3 C3 C4 C5 180.000 5.0 1 +NOG sp2_sp2_2 C3 C4 C5 C6 180.000 5.0 1 +NOG sp2_sp3_2 C4 C5 C6 C7 180.000 20.0 6 +NOG sp2_sp3_3 C4 C5 C10 C1 0.000 20.0 6 +NOG sp3_sp3_13 C5 C6 C7 C8 -60.000 10.0 3 +NOG sp3_sp3_14 C6 C7 C8 C9 60.000 10.0 3 +NOG sp3_sp3_15 C13 C14 C8 C7 -60.000 10.0 3 +NOG sp3_sp3_16 C7 C8 C9 C10 -60.000 10.0 3 +NOG sp3_sp3_17 C12 C11 C9 C8 -60.000 10.0 3 +NOG sp3_sp3_18 C1 C10 C9 C8 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -293,48 +351,80 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -NOG chir_1 C8 C14 C9 C7 negative -NOG chir_2 C9 C10 C8 C11 positive -NOG chir_3 C10 C5 C9 C1 negative -NOG chir_4 C13 C17 C14 C12 positive -NOG chir_5 C14 C13 C8 C15 positive -NOG chir_6 C17 O17 C20 C13 positive +NOG chir_1 C8 C14 C9 C7 negative +NOG chir_2 C9 C10 C8 C11 positive +NOG chir_3 C10 C5 C9 C1 negative +NOG chir_4 C13 C17 C14 C12 positive +NOG chir_5 C14 C13 C8 C15 positive +NOG chir_6 C17 O17 C20 C13 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -NOG plan-1 C2 0.020 -NOG plan-1 C3 0.020 -NOG plan-1 C4 0.020 -NOG plan-1 O3 0.020 -NOG plan-2 C3 0.020 -NOG plan-2 C4 0.020 -NOG plan-2 C5 0.020 -NOG plan-2 HC4 0.020 -NOG plan-3 C10 0.020 -NOG plan-3 C4 0.020 -NOG plan-3 C5 0.020 -NOG plan-3 C6 0.020 +NOG plan-1 C2 0.020 +NOG plan-1 C3 0.020 +NOG plan-1 C4 0.020 +NOG plan-1 O3 0.020 +NOG plan-2 C3 0.020 +NOG plan-2 C4 0.020 +NOG plan-2 C5 0.020 +NOG plan-2 HC4 0.020 +NOG plan-3 C10 0.020 +NOG plan-3 C4 0.020 +NOG plan-3 C5 0.020 +NOG plan-3 C6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +NOG ring-1 C1 NO +NOG ring-1 C2 NO +NOG ring-1 C3 NO +NOG ring-1 C4 NO +NOG ring-1 C5 NO +NOG ring-1 C10 NO +NOG ring-2 C8 NO +NOG ring-2 C9 NO +NOG ring-2 C11 NO +NOG ring-2 C12 NO +NOG ring-2 C13 NO +NOG ring-2 C14 NO +NOG ring-3 C13 NO +NOG ring-3 C14 NO +NOG ring-3 C15 NO +NOG ring-3 C16 NO +NOG ring-3 C17 NO +NOG ring-4 C5 NO +NOG ring-4 C6 NO +NOG ring-4 C7 NO +NOG ring-4 C8 NO +NOG ring-4 C9 NO +NOG ring-4 C10 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -NOG SMILES ACDLabs 10.04 O=C4C=C3C(C2CCC1(C(CCC1(C#C)O)C2CC3)CC)CC4 -NOG SMILES_CANONICAL CACTVS 3.341 CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C -NOG SMILES CACTVS 3.341 CC[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[C]2(O)C#C -NOG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34 -NOG SMILES "OpenEye OEToolkits" 1.5.0 CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 -NOG InChI InChI 1.03 InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1 -NOG InChIKey InChI 1.03 WWYNJERNGUHSAO-XUDSTZEESA-N +NOG SMILES ACDLabs 10.04 "O=C4C=C3C(C2CCC1(C(CCC1(C#C)O)C2CC3)CC)CC4" +NOG SMILES_CANONICAL CACTVS 3.341 "CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C" +NOG SMILES CACTVS 3.341 "CC[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[C]2(O)C#C" +NOG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34" +NOG SMILES "OpenEye OEToolkits" 1.5.0 "CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34" +NOG InChI InChI 1.03 "InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1" +NOG InChIKey InChI 1.03 WWYNJERNGUHSAO-XUDSTZEESA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -NOG acedrg 243 "dictionary generator" -NOG acedrg_database 11 "data source" -NOG rdkit 2017.03.2 "Chemoinformatics tool" -NOG refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NOG acedrg 326 "dictionary generator" +NOG acedrg_database 12 "data source" +NOG rdkit 2023.03.3 "Chemoinformatics tool" +NOG servalcat 0.4.120 'optimization tool' diff --git a/n/NQE.cif b/n/NQE.cif index eba3249fa..66c997281 100644 --- a/n/NQE.cif +++ b/n/NQE.cif @@ -7,99 +7,139 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NQE NQE 2-[(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)amino]pyridine-3-carbonitrile NON-POLYMER 34 21 . +NQE NQE "2-[(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)amino]pyridine-3-carbonitrile" NON-POLYMER 34 21 . data_comp_NQE loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NQE C1 C CR5 0 -27.865 32.282 -7.897 -NQE C2 C CH3 0 -29.455 30.354 -8.024 -NQE C3 C CR56 0 -27.505 30.805 -9.574 -NQE C4 C CR16 0 -27.541 29.756 -10.474 -NQE C6 C CR16 0 -25.585 30.735 -11.558 -NQE C7 C CR16 0 -25.560 31.781 -10.651 -NQE C9 C CR6 0 -26.333 28.697 -13.751 -NQE C10 C CR16 0 -26.757 29.606 -15.838 -NQE C12 C CR16 0 -25.149 27.866 -15.710 -NQE N4 N NSP 0 -24.085 26.074 -12.891 -NQE C14 C CSP 0 -24.647 26.854 -13.525 -NQE C13 C CR6 0 -25.370 27.801 -14.335 -NQE C11 C CR16 0 -25.850 28.780 -16.473 -NQE N3 N NRD6 0 -27.004 29.579 -14.513 -NQE N2 N NH1 0 -26.586 28.672 -12.397 -NQE C5 C CR6 0 -26.565 29.736 -11.470 -NQE C8 C CR56 0 -26.528 31.803 -9.663 -NQE N N NT 0 -26.764 32.698 -8.629 -NQE C C CH3 0 -25.974 33.896 -8.350 -NQE N1 N NR5 0 -28.313 31.118 -8.487 -NQE O O O 0 -28.343 32.838 -6.922 -NQE H1 H H 0 -30.123 30.955 -7.663 -NQE H2 H H 0 -29.172 29.736 -7.335 -NQE H3 H H 0 -29.836 29.859 -8.764 -NQE H4 H H 0 -28.190 29.083 -10.424 -NQE H5 H H 0 -24.939 30.699 -12.236 -NQE H6 H H 0 -24.909 32.449 -10.706 -NQE H7 H H 0 -27.235 30.229 -16.359 -NQE H8 H H 0 -24.522 27.287 -16.115 -NQE H9 H H 0 -25.713 28.838 -17.404 -NQE H10 H H 0 -26.808 27.884 -12.071 -NQE H11 H H 0 -26.534 34.562 -7.926 -NQE H12 H H 0 -25.623 34.252 -9.179 -NQE H13 H H 0 -25.241 33.669 -7.761 +NQE C1 C1 C CR5 0 -27.740 32.038 -7.640 +NQE C2 C2 C CH3 0 -29.050 29.922 -7.767 +NQE C3 C3 C CR56 0 -27.357 30.755 -9.466 +NQE C4 C4 C CR16 0 -27.338 29.782 -10.448 +NQE C6 C5 C CR16 0 -25.677 31.114 -11.620 +NQE C7 C6 C CR16 0 -25.696 32.082 -10.635 +NQE C9 C7 C CR6 0 -26.004 28.797 -13.781 +NQE C10 C8 C CR16 0 -25.165 29.764 -15.719 +NQE C12 C9 C CR16 0 -25.459 27.426 -15.721 +NQE N4 N1 N NSP 0 -26.676 25.365 -13.189 +NQE C14 C10 C CSP 0 -26.356 26.317 -13.734 +NQE C13 C11 C CR6 0 -25.957 27.507 -14.416 +NQE C11 C12 C CR16 0 -25.064 28.569 -16.379 +NQE N3 N2 N N20 0 -25.635 29.891 -14.469 +NQE N2 N3 N NH1 0 -26.501 28.942 -12.518 +NQE C5 C13 C CR6 0 -26.489 29.958 -11.526 +NQE C8 C14 C CR56 0 -26.548 31.891 -9.556 +NQE N N4 N NH0 0 -26.802 32.662 -8.425 +NQE C C15 C CH3 0 -26.187 33.934 -8.092 +NQE N1 N5 N NH0 0 -28.078 30.870 -8.280 +NQE O O1 O O 0 -28.188 32.443 -6.579 +NQE H1 H1 H H 0 -29.072 29.965 -6.800 +NQE H2 H2 H H 0 -28.804 29.024 -8.036 +NQE H3 H3 H H 0 -29.927 30.135 -8.119 +NQE H4 H4 H H 0 -27.884 29.014 -10.388 +NQE H5 H5 H H 0 -25.102 31.223 -12.351 +NQE H6 H6 H H 0 -25.152 32.841 -10.700 +NQE H7 H7 H H 0 -24.895 30.548 -16.168 +NQE H8 H8 H H 0 -25.400 26.586 -16.150 +NQE H9 H9 H H 0 -24.731 28.530 -17.261 +NQE H10 H10 H H 0 -26.958 28.239 -12.265 +NQE H11 H11 H H 0 -26.797 34.463 -7.556 +NQE H12 H12 H H 0 -25.978 34.420 -8.904 +NQE H13 H13 H H 0 -25.372 33.778 -7.592 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NQE C1 C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>} +NQE C2 C(N[5a]C[5a,6a]C[5a])(H)3 +NQE C3 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>} +NQE C4 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]N)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +NQE C6 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +NQE C7 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>,2|N<3>} +NQE C9 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NC[6a]H){1|C<3>,2|H<1>} +NQE C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +NQE C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>} +NQE N4 N(CC[6a]) +NQE C14 C(C[6a]C[6a]2)(N) +NQE C13 C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(CN){1|C<3>,1|H<1>} +NQE C11 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<2>,1|C<3>} +NQE N3 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<2>,1|C<3>,1|H<1>} +NQE N2 N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(H) +NQE C5 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(NC[6a]H){1|C<3>,1|H<1>,1|N<3>} +NQE C8 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|O<1>,2|H<1>} +NQE N N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3){1|C<4>,1|H<1>,2|C<3>} +NQE C C(N[5a]C[5a,6a]C[5a])(H)3 +NQE N1 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3){1|C<4>,1|H<1>,2|C<3>} +NQE O O(C[5a]N[5a]2) +NQE H1 H(CN[5a]HH) +NQE H2 H(CN[5a]HH) +NQE H3 H(CN[5a]HH) +NQE H4 H(C[6a]C[5a,6a]C[6a]) +NQE H5 H(C[6a]C[6a]2) +NQE H6 H(C[6a]C[5a,6a]C[6a]) +NQE H7 H(C[6a]C[6a]N[6a]) +NQE H8 H(C[6a]C[6a]2) +NQE H9 H(C[6a]C[6a]2) +NQE H10 H(NC[6a]2) +NQE H11 H(CN[5a]HH) +NQE H12 H(CN[5a]HH) +NQE H13 H(CN[5a]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd NQE C12 C11 SINGLE y 1.379 0.0100 1.379 0.0100 -NQE C10 C11 DOUBLE y 1.374 0.0152 1.374 0.0152 -NQE C12 C13 DOUBLE y 1.392 0.0100 1.392 0.0100 -NQE C10 N3 SINGLE y 1.343 0.0100 1.343 0.0100 -NQE C14 C13 SINGLE n 1.440 0.0102 1.440 0.0102 -NQE C9 C13 SINGLE y 1.433 0.0100 1.433 0.0100 -NQE C9 N3 DOUBLE y 1.339 0.0118 1.339 0.0118 -NQE N4 C14 TRIPLE n 1.149 0.0200 1.149 0.0200 -NQE C9 N2 SINGLE n 1.372 0.0175 1.372 0.0175 -NQE N2 C5 SINGLE n 1.409 0.0116 1.409 0.0116 -NQE C6 C5 DOUBLE y 1.395 0.0130 1.395 0.0130 -NQE C4 C5 SINGLE y 1.390 0.0111 1.390 0.0111 -NQE C6 C7 SINGLE y 1.381 0.0100 1.381 0.0100 -NQE C3 C4 DOUBLE y 1.379 0.0100 1.379 0.0100 -NQE C7 C8 DOUBLE y 1.380 0.0100 1.380 0.0100 -NQE C3 C8 SINGLE y 1.397 0.0100 1.397 0.0100 -NQE C3 N1 SINGLE y 1.389 0.0100 1.389 0.0100 -NQE C8 N SINGLE y 1.387 0.0128 1.387 0.0128 -NQE C2 N1 SINGLE n 1.450 0.0100 1.450 0.0100 -NQE C1 N1 SINGLE y 1.379 0.0100 1.379 0.0100 -NQE N C SINGLE n 1.461 0.0100 1.461 0.0100 -NQE C1 N SINGLE y 1.386 0.0100 1.386 0.0100 -NQE C1 O DOUBLE n 1.219 0.0100 1.219 0.0100 -NQE C2 H1 SINGLE n 1.089 0.0100 0.968 0.0155 -NQE C2 H2 SINGLE n 1.089 0.0100 0.968 0.0155 -NQE C2 H3 SINGLE n 1.089 0.0100 0.968 0.0155 -NQE C4 H4 SINGLE n 1.082 0.0130 0.936 0.0159 -NQE C6 H5 SINGLE n 1.082 0.0130 0.937 0.0200 -NQE C7 H6 SINGLE n 1.082 0.0130 0.934 0.0100 -NQE C10 H7 SINGLE n 1.082 0.0130 0.943 0.0178 -NQE C12 H8 SINGLE n 1.082 0.0130 0.945 0.0100 -NQE C11 H9 SINGLE n 1.082 0.0130 0.943 0.0100 -NQE N2 H10 SINGLE n 1.016 0.0100 0.880 0.0200 -NQE C H11 SINGLE n 1.089 0.0100 0.968 0.0155 -NQE C H12 SINGLE n 1.089 0.0100 0.968 0.0155 -NQE C H13 SINGLE n 1.089 0.0100 0.968 0.0155 +NQE C10 C11 DOUBLE y 1.373 0.0197 1.373 0.0197 +NQE C12 C13 DOUBLE y 1.399 0.0100 1.399 0.0100 +NQE C10 N3 SINGLE y 1.342 0.0105 1.342 0.0105 +NQE C14 C13 SINGLE n 1.427 0.0111 1.427 0.0111 +NQE C9 C13 SINGLE y 1.432 0.0100 1.432 0.0100 +NQE C9 N3 DOUBLE y 1.341 0.0126 1.341 0.0126 +NQE N4 C14 TRIPLE n 1.143 0.0104 1.143 0.0104 +NQE C9 N2 SINGLE n 1.355 0.0100 1.355 0.0100 +NQE N2 C5 SINGLE n 1.409 0.0100 1.409 0.0100 +NQE C6 C5 DOUBLE y 1.407 0.0160 1.407 0.0160 +NQE C4 C5 SINGLE y 1.378 0.0100 1.378 0.0100 +NQE C6 C7 SINGLE y 1.382 0.0100 1.382 0.0100 +NQE C3 C4 DOUBLE y 1.380 0.0100 1.380 0.0100 +NQE C7 C8 DOUBLE y 1.388 0.0100 1.388 0.0100 +NQE C3 C8 SINGLE y 1.398 0.0100 1.398 0.0100 +NQE C3 N1 SINGLE y 1.390 0.0100 1.390 0.0100 +NQE C8 N SINGLE y 1.390 0.0100 1.390 0.0100 +NQE C2 N1 SINGLE n 1.449 0.0100 1.449 0.0100 +NQE C1 N1 SINGLE y 1.373 0.0100 1.373 0.0100 +NQE N C SINGLE n 1.449 0.0100 1.449 0.0100 +NQE C1 N SINGLE y 1.373 0.0100 1.373 0.0100 +NQE C1 O DOUBLE n 1.221 0.0100 1.221 0.0100 +NQE C2 H1 SINGLE n 1.092 0.0100 0.969 0.0168 +NQE C2 H2 SINGLE n 1.092 0.0100 0.969 0.0168 +NQE C2 H3 SINGLE n 1.092 0.0100 0.969 0.0168 +NQE C4 H4 SINGLE n 1.085 0.0150 0.944 0.0119 +NQE C6 H5 SINGLE n 1.085 0.0150 0.941 0.0200 +NQE C7 H6 SINGLE n 1.085 0.0150 0.937 0.0105 +NQE C10 H7 SINGLE n 1.085 0.0150 0.943 0.0175 +NQE C12 H8 SINGLE n 1.085 0.0150 0.945 0.0100 +NQE C11 H9 SINGLE n 1.085 0.0150 0.944 0.0182 +NQE N2 H10 SINGLE n 1.013 0.0120 0.879 0.0200 +NQE C H11 SINGLE n 1.092 0.0100 0.969 0.0168 +NQE C H12 SINGLE n 1.092 0.0100 0.969 0.0168 +NQE C H13 SINGLE n 1.092 0.0100 0.969 0.0168 loop_ _chem_comp_angle.comp_id @@ -108,65 +148,65 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NQE N1 C1 N 106.849 1.50 -NQE N1 C1 O 126.596 1.50 -NQE N C1 O 126.555 1.50 -NQE N1 C2 H1 109.467 1.50 -NQE N1 C2 H2 109.467 1.50 -NQE N1 C2 H3 109.467 1.50 -NQE H1 C2 H2 109.427 1.50 -NQE H1 C2 H3 109.427 1.50 -NQE H2 C2 H3 109.427 1.50 -NQE C4 C3 C8 121.094 1.50 -NQE C4 C3 N1 131.412 1.50 -NQE C8 C3 N1 107.494 1.50 -NQE C5 C4 C3 116.897 1.50 -NQE C5 C4 H4 120.992 1.50 -NQE C3 C4 H4 122.111 1.50 -NQE C5 C6 C7 120.673 1.50 -NQE C5 C6 H5 119.804 1.50 -NQE C7 C6 H5 119.523 1.50 -NQE C6 C7 C8 117.670 1.50 -NQE C6 C7 H6 121.037 1.50 -NQE C8 C7 H6 121.293 1.50 -NQE C13 C9 N3 121.058 1.50 -NQE C13 C9 N2 119.830 2.21 -NQE N3 C9 N2 119.112 1.50 -NQE C11 C10 N3 123.893 1.50 -NQE C11 C10 H7 118.388 1.50 -NQE N3 C10 H7 117.719 1.50 -NQE C11 C12 C13 119.869 1.50 -NQE C11 C12 H8 120.234 1.50 -NQE C13 C12 H8 119.897 1.50 -NQE C13 C14 N4 177.968 1.50 -NQE C12 C13 C14 120.807 1.50 -NQE C12 C13 C9 119.195 1.50 -NQE C14 C13 C9 119.998 2.02 -NQE C12 C11 C10 118.485 1.50 -NQE C12 C11 H9 120.764 1.50 -NQE C10 C11 H9 120.752 1.50 -NQE C10 N3 C9 117.500 1.50 -NQE C9 N2 C5 128.055 2.92 -NQE C9 N2 H10 115.489 2.34 -NQE C5 N2 H10 116.457 2.39 -NQE N2 C5 C6 119.027 2.70 -NQE N2 C5 C4 118.880 2.92 -NQE C6 C5 C4 122.093 2.27 -NQE C7 C8 C3 121.574 1.50 -NQE C7 C8 N 131.067 1.50 -NQE C3 C8 N 107.360 1.50 -NQE C8 N C 124.549 1.50 -NQE C8 N C1 109.313 1.50 -NQE C N C1 123.481 2.04 -NQE N C H11 109.468 1.50 -NQE N C H12 109.468 1.50 -NQE N C H13 109.468 1.50 -NQE H11 C H12 109.427 1.50 -NQE H11 C H13 109.427 1.50 -NQE H12 C H13 109.427 1.50 -NQE C3 N1 C2 125.896 1.65 -NQE C3 N1 C1 110.048 1.50 -NQE C2 N1 C1 124.056 1.50 +NQE N1 C1 N 106.495 1.50 +NQE N1 C1 O 126.752 1.50 +NQE N C1 O 126.752 1.50 +NQE N1 C2 H1 109.532 1.50 +NQE N1 C2 H2 109.532 1.50 +NQE N1 C2 H3 109.532 1.50 +NQE H1 C2 H2 109.437 2.37 +NQE H1 C2 H3 109.437 2.37 +NQE H2 C2 H3 109.437 2.37 +NQE C4 C3 C8 121.000 1.50 +NQE C4 C3 N1 132.094 2.15 +NQE C8 C3 N1 106.906 1.50 +NQE C5 C4 C3 116.853 1.50 +NQE C5 C4 H4 121.074 1.50 +NQE C3 C4 H4 122.073 1.50 +NQE C5 C6 C7 120.508 1.50 +NQE C5 C6 H5 119.873 1.50 +NQE C7 C6 H5 119.620 1.50 +NQE C6 C7 C8 117.715 1.50 +NQE C6 C7 H6 120.987 1.50 +NQE C8 C7 H6 121.298 1.50 +NQE C13 C9 N3 120.952 1.50 +NQE C13 C9 N2 120.222 1.50 +NQE N3 C9 N2 118.826 1.50 +NQE C11 C10 N3 123.884 1.50 +NQE C11 C10 H7 118.401 1.50 +NQE N3 C10 H7 117.715 1.50 +NQE C11 C12 C13 120.085 1.50 +NQE C11 C12 H8 120.149 1.50 +NQE C13 C12 H8 119.765 1.50 +NQE C13 C14 N4 180.000 3.00 +NQE C12 C13 C14 120.728 1.50 +NQE C12 C13 C9 118.651 1.50 +NQE C14 C13 C9 120.621 1.50 +NQE C12 C11 C10 118.613 1.50 +NQE C12 C11 H9 120.714 1.50 +NQE C10 C11 H9 120.683 1.50 +NQE C10 N3 C9 117.806 2.11 +NQE C9 N2 C5 128.067 3.00 +NQE C9 N2 H10 115.407 3.00 +NQE C5 N2 H10 116.525 3.00 +NQE N2 C5 C6 118.903 3.00 +NQE N2 C5 C4 118.784 3.00 +NQE C6 C5 C4 122.313 3.00 +NQE C7 C8 C3 121.612 1.50 +NQE C7 C8 N 131.483 1.50 +NQE C3 C8 N 106.906 1.50 +NQE C8 N C 126.092 1.50 +NQE C8 N C1 109.846 1.50 +NQE C N C1 124.062 1.50 +NQE N C H11 109.532 1.50 +NQE N C H12 109.532 1.50 +NQE N C H13 109.532 1.50 +NQE H11 C H12 109.437 2.37 +NQE H11 C H13 109.437 2.37 +NQE H12 C H13 109.437 2.37 +NQE C3 N1 C2 126.092 1.50 +NQE C3 N1 C1 109.846 1.50 +NQE C2 N1 C1 124.062 1.50 loop_ _chem_comp_tor.comp_id @@ -178,64 +218,92 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -NQE const_60 O C1 N C 0.000 10.0 2 -NQE const_22 O C1 N1 C2 0.000 10.0 2 -NQE other_tor_1 N4 C14 C13 C12 90.000 10.0 1 -NQE sp2_sp2_5 C6 C5 N2 C9 180.000 5.0 2 -NQE const_34 C7 C8 N C 0.000 10.0 2 -NQE sp2_sp3_7 C8 N C H11 150.000 10.0 6 -NQE sp2_sp3_1 C3 N1 C2 H1 150.000 10.0 6 -NQE const_27 C4 C3 C8 C7 0.000 10.0 2 -NQE const_26 C4 C3 N1 C2 0.000 10.0 2 -NQE const_35 C8 C3 C4 C5 0.000 10.0 2 -NQE const_40 C3 C4 C5 N2 180.000 10.0 2 -NQE const_45 N2 C5 C6 C7 180.000 10.0 2 -NQE const_47 C5 C6 C7 C8 0.000 10.0 2 -NQE const_51 C6 C7 C8 C3 0.000 10.0 2 -NQE const_sp2_sp2_4 C14 C13 C9 N2 0.000 5.0 2 -NQE const_56 N2 C9 N3 C10 180.000 10.0 2 -NQE sp2_sp2_1 C13 C9 N2 C5 180.000 5.0 2 -NQE const_13 N3 C10 C11 C12 0.000 10.0 2 -NQE const_17 C11 C10 N3 C9 0.000 10.0 2 -NQE const_sp2_sp2_6 C11 C12 C13 C14 180.000 5.0 2 -NQE const_sp2_sp2_9 C10 C11 C12 C13 0.000 5.0 2 +NQE const_0 O C1 N C 0.000 0.0 1 +NQE const_1 O C1 N1 C2 0.000 0.0 1 +NQE sp2_sp2_1 C6 C5 N2 C9 180.000 5.0 2 +NQE const_2 C7 C8 N C 0.000 0.0 1 +NQE sp2_sp3_1 C8 N C H11 150.000 20.0 6 +NQE sp2_sp3_2 C3 N1 C2 H1 150.000 20.0 6 +NQE const_3 C4 C3 C8 C7 0.000 0.0 1 +NQE const_4 C4 C3 N1 C2 0.000 0.0 1 +NQE const_5 C8 C3 C4 C5 0.000 0.0 1 +NQE const_6 C3 C4 C5 N2 180.000 0.0 1 +NQE const_7 N2 C5 C6 C7 180.000 0.0 1 +NQE const_8 C5 C6 C7 C8 0.000 0.0 1 +NQE const_9 C6 C7 C8 C3 0.000 0.0 1 +NQE const_10 C14 C13 C9 N2 0.000 0.0 1 +NQE const_11 N2 C9 N3 C10 180.000 0.0 1 +NQE sp2_sp2_2 C13 C9 N2 C5 180.000 5.0 2 +NQE const_12 N3 C10 C11 C12 0.000 0.0 1 +NQE const_13 C11 C10 N3 C9 0.000 0.0 1 +NQE const_14 C11 C12 C13 C14 180.000 0.0 1 +NQE const_15 C10 C11 C12 C13 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -NQE plan-1 C 0.020 -NQE plan-1 C1 0.020 -NQE plan-1 C2 0.020 -NQE plan-1 C3 0.020 -NQE plan-1 C4 0.020 -NQE plan-1 C5 0.020 -NQE plan-1 C6 0.020 -NQE plan-1 C7 0.020 -NQE plan-1 C8 0.020 -NQE plan-1 H4 0.020 -NQE plan-1 H5 0.020 -NQE plan-1 H6 0.020 -NQE plan-1 N 0.020 -NQE plan-1 N1 0.020 -NQE plan-1 N2 0.020 -NQE plan-1 O 0.020 +NQE plan-1 C 0.020 +NQE plan-1 C1 0.020 +NQE plan-1 C2 0.020 +NQE plan-1 C3 0.020 +NQE plan-1 C4 0.020 +NQE plan-1 C7 0.020 +NQE plan-1 C8 0.020 +NQE plan-1 N 0.020 +NQE plan-1 N1 0.020 +NQE plan-1 O 0.020 NQE plan-2 C10 0.020 NQE plan-2 C11 0.020 NQE plan-2 C12 0.020 NQE plan-2 C13 0.020 NQE plan-2 C14 0.020 -NQE plan-2 C9 0.020 -NQE plan-2 H7 0.020 -NQE plan-2 H8 0.020 -NQE plan-2 H9 0.020 -NQE plan-2 N2 0.020 -NQE plan-2 N3 0.020 -NQE plan-3 C5 0.020 -NQE plan-3 C9 0.020 -NQE plan-3 H10 0.020 -NQE plan-3 N2 0.020 +NQE plan-2 C9 0.020 +NQE plan-2 H7 0.020 +NQE plan-2 H8 0.020 +NQE plan-2 H9 0.020 +NQE plan-2 N2 0.020 +NQE plan-2 N3 0.020 +NQE plan-3 C3 0.020 +NQE plan-3 C4 0.020 +NQE plan-3 C5 0.020 +NQE plan-3 C6 0.020 +NQE plan-3 C7 0.020 +NQE plan-3 C8 0.020 +NQE plan-3 H4 0.020 +NQE plan-3 H5 0.020 +NQE plan-3 H6 0.020 +NQE plan-3 N 0.020 +NQE plan-3 N1 0.020 +NQE plan-3 N2 0.020 +NQE plan-4 C5 0.020 +NQE plan-4 C9 0.020 +NQE plan-4 H10 0.020 +NQE plan-4 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +NQE ring-1 C1 YES +NQE ring-1 C3 YES +NQE ring-1 C8 YES +NQE ring-1 N YES +NQE ring-1 N1 YES +NQE ring-2 C9 YES +NQE ring-2 C10 YES +NQE ring-2 C12 YES +NQE ring-2 C13 YES +NQE ring-2 C11 YES +NQE ring-2 N3 YES +NQE ring-3 C3 YES +NQE ring-3 C4 YES +NQE ring-3 C6 YES +NQE ring-3 C7 YES +NQE ring-3 C5 YES +NQE ring-3 C8 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -243,19 +311,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -NQE InChI InChI 1.03 InChI=1S/C15H13N5O/c1-19-12-6-5-11(8-13(12)20(2)15(19)21)18-14-10(9-16)4-3-7-17-14/h3-8H,1-2H3,(H,17,18) -NQE InChIKey InChI 1.03 PLONIHFWCNPQPN-UHFFFAOYSA-N -NQE SMILES_CANONICAL CACTVS 3.385 CN1C(=O)N(C)c2cc(Nc3ncccc3C#N)ccc12 -NQE SMILES CACTVS 3.385 CN1C(=O)N(C)c2cc(Nc3ncccc3C#N)ccc12 -NQE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CN1c2ccc(cc2N(C1=O)C)Nc3c(cccn3)C#N -NQE SMILES "OpenEye OEToolkits" 2.0.7 CN1c2ccc(cc2N(C1=O)C)Nc3c(cccn3)C#N +NQE InChI InChI 1.03 "InChI=1S/C15H13N5O/c1-19-12-6-5-11(8-13(12)20(2)15(19)21)18-14-10(9-16)4-3-7-17-14/h3-8H,1-2H3,(H,17,18)" +NQE InChIKey InChI 1.03 PLONIHFWCNPQPN-UHFFFAOYSA-N +NQE SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)N(C)c2cc(Nc3ncccc3C#N)ccc12" +NQE SMILES CACTVS 3.385 "CN1C(=O)N(C)c2cc(Nc3ncccc3C#N)ccc12" +NQE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1c2ccc(cc2N(C1=O)C)Nc3c(cccn3)C#N" +NQE SMILES "OpenEye OEToolkits" 2.0.7 "CN1c2ccc(cc2N(C1=O)C)Nc3c(cccn3)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -NQE acedrg 243 "dictionary generator" -NQE acedrg_database 11 "data source" -NQE rdkit 2017.03.2 "Chemoinformatics tool" -NQE refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NQE acedrg 326 "dictionary generator" +NQE acedrg_database 12 "data source" +NQE rdkit 2023.03.3 "Chemoinformatics tool" +NQE servalcat 0.4.120 'optimization tool' diff --git a/n/NQH.cif b/n/NQH.cif index e0c7380dc..3153d1920 100644 --- a/n/NQH.cif +++ b/n/NQH.cif @@ -7,78 +7,108 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NQH NQH 2-chloranyl-4-(cyclopropylmethylamino)pyridine-3-carbonitrile NON-POLYMER 24 14 . +NQH NQH "2-chloranyl-4-(cyclopropylmethylamino)pyridine-3-carbonitrile" NON-POLYMER 24 14 . data_comp_NQH loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NQH N1 N NSP 0 -27.252 26.414 -13.612 -NQH C2 C CR16 0 -26.366 31.184 -13.332 -NQH C3 C CR6 0 -26.543 29.846 -12.994 -NQH C7 C CH1 0 -28.307 30.351 -10.575 -NQH C6 C CH2 0 -26.827 30.109 -10.521 -NQH C5 C CSP 0 -27.116 27.542 -13.787 -NQH C4 C CR6 0 -26.908 28.949 -14.021 -NQH C9 C CH2 0 -28.954 31.161 -9.506 -NQH C C CR6 0 -27.081 29.450 -15.330 -NQH CL CL CL 0 -27.533 28.415 -16.650 -NQH C1 C CR16 0 -26.555 31.588 -14.631 -NQH N N NRD6 0 -26.905 30.748 -15.618 -NQH N2 N NH1 0 -26.358 29.405 -11.707 -NQH C8 C CH2 0 -28.820 31.714 -10.884 -NQH H1 H H 0 -26.120 31.808 -12.674 -NQH H2 H H 0 -28.847 29.596 -10.930 -NQH H3 H H 0 -26.614 29.583 -9.735 -NQH H4 H H 0 -26.363 30.958 -10.450 -NQH H5 H H 0 -29.846 30.893 -9.207 -NQH H6 H H 0 -28.381 31.535 -8.807 -NQH H7 H H 0 -26.432 32.502 -14.838 -NQH H8 H H 0 -25.906 28.659 -11.587 -NQH H9 H H 0 -29.630 31.784 -11.428 -NQH H10 H H 0 -28.165 32.426 -11.028 +NQH N1 N1 N NSP 0 1.722 -3.366 0.768 +NQH C2 C1 C CR16 0 1.104 1.378 1.428 +NQH C3 C2 C CR6 0 1.012 0.083 0.898 +NQH C7 C3 C CH1 0 -1.274 -0.088 -2.223 +NQH C6 C4 C CH2 0 -0.591 0.637 -1.066 +NQH C5 C5 C CSP 0 1.735 -2.280 1.127 +NQH C4 C6 C CR6 0 1.751 -0.916 1.578 +NQH C9 C7 C CH2 0 -2.461 0.548 -2.869 +NQH C C8 C CR6 0 2.499 -0.559 2.698 +NQH CL CL1 CL CL 0 3.415 -1.751 3.557 +NQH C1 C9 C CR16 0 1.868 1.622 2.534 +NQH N N2 N N20 0 2.562 0.671 3.169 +NQH N2 N3 N NH1 0 0.244 -0.250 -0.243 +NQH C8 C10 C CH2 0 -2.628 -0.690 -2.045 +NQH H1 H1 H H 0 0.638 2.085 1.024 +NQH H2 H2 H H 0 -0.661 -0.578 -2.835 +NQH H3 H3 H H 0 -0.036 1.347 -1.423 +NQH H4 H4 H H 0 -1.261 1.052 -0.499 +NQH H5 H5 H H 0 -2.842 1.356 -2.465 +NQH H6 H6 H H 0 -2.550 0.473 -3.842 +NQH H7 H7 H H 0 1.907 2.505 2.865 +NQH H8 H8 H H 0 0.275 -1.091 -0.484 +NQH H9 H9 H H 0 -3.059 -0.602 -1.169 +NQH H10 H10 H H 0 -2.820 -1.529 -2.514 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NQH N1 N(CC[6a]) +NQH C2 C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(H){1|C<2>,1|C<3>} +NQH C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCH){1|Cl<1>,1|H<1>,1|N<2>} +NQH C7 C[3](C[3]C[3]HH)2(CHHN)(H) +NQH C6 C(C[3]C[3]2H)(NC[6a]H)(H)2 +NQH C5 C(C[6a]C[6a]2)(N) +NQH C4 C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]N)(CN){1|C<3>,1|H<1>} +NQH C9 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +NQH C C[6a](C[6a]C[6a]C)(N[6a]C[6a])(Cl){1|C<3>,1|H<1>,1|N<3>} +NQH CL Cl(C[6a]C[6a]N[6a]) +NQH C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|Cl<1>,1|C<3>,1|N<3>} +NQH N N[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +NQH N2 N(C[6a]C[6a]2)(CC[3]HH)(H) +NQH C8 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +NQH H1 H(C[6a]C[6a]2) +NQH H2 H(C[3]C[3]2C) +NQH H3 H(CC[3]HN) +NQH H4 H(CC[3]HN) +NQH H5 H(C[3]C[3]2H) +NQH H6 H(C[3]C[3]2H) +NQH H7 H(C[6a]C[6a]N[6a]) +NQH H8 H(NC[6a]C) +NQH H9 H(C[3]C[3]2H) +NQH H10 H(C[3]C[3]2H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NQH C CL SINGLE n 1.736 0.0129 1.736 0.0129 -NQH C N DOUBLE y 1.334 0.0126 1.334 0.0126 -NQH C1 N SINGLE y 1.337 0.0100 1.337 0.0100 -NQH C4 C SINGLE y 1.400 0.0159 1.400 0.0159 -NQH C2 C1 DOUBLE y 1.369 0.0100 1.369 0.0100 -NQH C5 C4 SINGLE n 1.440 0.0102 1.440 0.0102 -NQH C3 C4 DOUBLE y 1.407 0.0100 1.407 0.0100 -NQH N1 C5 TRIPLE n 1.149 0.0200 1.149 0.0200 -NQH C2 C3 SINGLE y 1.385 0.0135 1.385 0.0135 -NQH C3 N2 SINGLE n 1.361 0.0179 1.361 0.0179 -NQH C6 N2 SINGLE n 1.455 0.0100 1.455 0.0100 -NQH C7 C6 SINGLE n 1.500 0.0100 1.500 0.0100 -NQH C7 C8 SINGLE n 1.489 0.0100 1.489 0.0100 -NQH C9 C8 SINGLE n 1.491 0.0140 1.491 0.0140 -NQH C7 C9 SINGLE n 1.489 0.0100 1.489 0.0100 -NQH C2 H1 SINGLE n 1.082 0.0130 0.940 0.0164 -NQH C7 H2 SINGLE n 1.089 0.0100 0.994 0.0108 -NQH C6 H3 SINGLE n 1.089 0.0100 0.970 0.0100 -NQH C6 H4 SINGLE n 1.089 0.0100 0.970 0.0100 -NQH C9 H5 SINGLE n 1.089 0.0100 0.978 0.0171 -NQH C9 H6 SINGLE n 1.089 0.0100 0.978 0.0171 -NQH C1 H7 SINGLE n 1.082 0.0130 0.946 0.0103 -NQH N2 H8 SINGLE n 1.016 0.0100 0.880 0.0200 -NQH C8 H9 SINGLE n 1.089 0.0100 0.978 0.0171 -NQH C8 H10 SINGLE n 1.089 0.0100 0.978 0.0171 +NQH C CL SINGLE n 1.732 0.0108 1.732 0.0108 +NQH C N DOUBLE y 1.320 0.0100 1.320 0.0100 +NQH C1 N SINGLE y 1.338 0.0100 1.338 0.0100 +NQH C4 C SINGLE y 1.394 0.0122 1.394 0.0122 +NQH C2 C1 DOUBLE y 1.366 0.0100 1.366 0.0100 +NQH C5 C4 SINGLE n 1.436 0.0100 1.436 0.0100 +NQH C3 C4 DOUBLE y 1.407 0.0131 1.407 0.0131 +NQH N1 C5 TRIPLE n 1.143 0.0104 1.143 0.0104 +NQH C2 C3 SINGLE y 1.392 0.0135 1.392 0.0135 +NQH C3 N2 SINGLE n 1.374 0.0200 1.374 0.0200 +NQH C6 N2 SINGLE n 1.454 0.0162 1.454 0.0162 +NQH C7 C6 SINGLE n 1.510 0.0173 1.510 0.0173 +NQH C7 C8 SINGLE n 1.492 0.0100 1.492 0.0100 +NQH C9 C8 SINGLE n 1.494 0.0133 1.494 0.0133 +NQH C7 C9 SINGLE n 1.492 0.0100 1.492 0.0100 +NQH C2 H1 SINGLE n 1.085 0.0150 0.939 0.0137 +NQH C7 H2 SINGLE n 1.092 0.0100 0.995 0.0101 +NQH C6 H3 SINGLE n 1.092 0.0100 0.970 0.0100 +NQH C6 H4 SINGLE n 1.092 0.0100 0.970 0.0100 +NQH C9 H5 SINGLE n 1.092 0.0100 0.980 0.0132 +NQH C9 H6 SINGLE n 1.092 0.0100 0.980 0.0132 +NQH C1 H7 SINGLE n 1.085 0.0150 0.944 0.0118 +NQH N2 H8 SINGLE n 1.013 0.0120 0.877 0.0200 +NQH C8 H9 SINGLE n 1.092 0.0100 0.980 0.0132 +NQH C8 H10 SINGLE n 1.092 0.0100 0.980 0.0132 loop_ _chem_comp_angle.comp_id @@ -87,50 +117,50 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NQH C1 C2 C3 119.576 1.50 -NQH C1 C2 H1 120.428 1.50 -NQH C3 C2 H1 119.995 1.50 -NQH C4 C3 C2 119.102 1.58 -NQH C4 C3 N2 119.258 2.55 -NQH C2 C3 N2 121.640 1.76 -NQH C6 C7 C8 119.540 1.50 -NQH C6 C7 C9 119.540 1.50 -NQH C6 C7 H2 115.124 1.50 -NQH C8 C7 C9 60.105 1.50 -NQH C8 C7 H2 115.657 1.50 -NQH C9 C7 H2 115.657 1.50 -NQH N2 C6 C7 110.346 1.51 -NQH N2 C6 H3 109.052 1.50 -NQH N2 C6 H4 109.052 1.50 -NQH C7 C6 H3 109.378 1.50 -NQH C7 C6 H4 109.378 1.50 -NQH H3 C6 H4 108.065 1.50 -NQH C4 C5 N1 177.968 1.50 -NQH C C4 C5 118.710 3.00 -NQH C C4 C3 119.907 1.75 -NQH C5 C4 C3 121.383 2.08 -NQH C8 C9 C7 59.948 1.50 -NQH C8 C9 H5 117.759 1.50 -NQH C8 C9 H6 117.759 1.50 -NQH C7 C9 H5 117.780 1.50 -NQH C7 C9 H6 117.780 1.50 -NQH H5 C9 H6 114.868 1.50 -NQH CL C N 116.999 1.50 -NQH CL C C4 121.422 1.50 -NQH N C C4 121.579 1.50 -NQH N C1 C2 122.605 1.50 -NQH N C1 H7 118.846 1.50 -NQH C2 C1 H7 118.549 1.50 -NQH C N C1 117.231 1.50 -NQH C3 N2 C6 123.518 1.53 -NQH C3 N2 H8 118.102 2.04 -NQH C6 N2 H8 118.374 1.91 -NQH C7 C8 C9 59.948 1.50 -NQH C7 C8 H9 117.780 1.50 -NQH C7 C8 H10 117.780 1.50 -NQH C9 C8 H9 117.759 1.50 -NQH C9 C8 H10 117.759 1.50 -NQH H9 C8 H10 114.868 1.50 +NQH C1 C2 C3 119.573 1.51 +NQH C1 C2 H1 120.480 1.50 +NQH C3 C2 H1 119.947 1.50 +NQH C4 C3 C2 118.431 2.44 +NQH C4 C3 N2 119.850 3.00 +NQH C2 C3 N2 121.719 3.00 +NQH C6 C7 C8 118.357 1.50 +NQH C6 C7 C9 118.357 1.50 +NQH C6 C7 H2 115.161 1.50 +NQH C8 C7 C9 60.084 1.50 +NQH C8 C7 H2 115.645 1.50 +NQH C9 C7 H2 115.645 1.50 +NQH N2 C6 C7 110.801 3.00 +NQH N2 C6 H3 109.540 1.50 +NQH N2 C6 H4 109.540 1.50 +NQH C7 C6 H3 109.653 1.50 +NQH C7 C6 H4 109.653 1.50 +NQH H3 C6 H4 107.986 1.50 +NQH C4 C5 N1 180.000 3.00 +NQH C C4 C5 121.864 1.50 +NQH C C4 C3 119.434 2.77 +NQH C5 C4 C3 118.702 3.00 +NQH C8 C9 C7 59.958 1.50 +NQH C8 C9 H5 117.797 2.46 +NQH C8 C9 H6 117.797 2.46 +NQH C7 C9 H5 117.779 1.50 +NQH C7 C9 H6 117.779 1.50 +NQH H5 C9 H6 114.685 3.00 +NQH CL C N 116.344 1.50 +NQH CL C C4 120.708 1.50 +NQH N C C4 122.947 1.50 +NQH N C1 C2 122.369 1.50 +NQH N C1 H7 118.968 1.50 +NQH C2 C1 H7 118.663 1.50 +NQH C N C1 117.246 1.52 +NQH C3 N2 C6 123.014 3.00 +NQH C3 N2 H8 116.665 3.00 +NQH C6 N2 H8 120.321 3.00 +NQH C7 C8 C9 59.958 1.50 +NQH C7 C8 H9 117.779 1.50 +NQH C7 C8 H10 117.779 1.50 +NQH C9 C8 H9 117.797 2.46 +NQH C9 C8 H10 117.797 2.46 +NQH H9 C8 H10 114.685 3.00 loop_ _chem_comp_tor.comp_id @@ -142,18 +172,17 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -NQH const_sp2_sp2_5 C2 C1 N C 0.000 5.0 2 -NQH const_sp2_sp2_1 N C1 C2 C3 0.000 5.0 2 -NQH const_20 H1 C2 C3 N2 0.000 10.0 2 -NQH sp2_sp2_3 C2 C3 N2 C6 0.000 5.0 2 -NQH const_16 N2 C3 C4 C5 0.000 10.0 2 -NQH sp3_sp3_1 C6 C7 C8 C9 60.000 10.0 3 -NQH sp3_sp3_22 H3 C6 C7 C9 60.000 10.0 3 -NQH sp3_sp3_34 H2 C7 C9 C8 -60.000 10.0 3 -NQH sp2_sp3_4 H8 N2 C6 H3 180.000 10.0 6 -NQH const_17 C1 C2 C3 C4 0.000 10.0 2 -NQH const_12 CL C C4 C5 0.000 10.0 2 -NQH const_sp2_sp2_8 CL C N C1 180.000 5.0 2 +NQH const_0 C2 C1 N C 0.000 0.0 1 +NQH const_1 N C1 C2 C3 0.000 0.0 1 +NQH const_2 C1 C2 C3 N2 180.000 0.0 1 +NQH sp2_sp2_1 C4 C3 N2 C6 180.000 5.0 2 +NQH const_3 N2 C3 C4 C5 0.000 0.0 1 +NQH sp3_sp3_1 C6 C7 C8 C9 60.000 10.0 3 +NQH sp3_sp3_2 N2 C6 C7 C8 -60.000 10.0 3 +NQH sp3_sp3_3 C6 C7 C9 H5 180.000 10.0 3 +NQH sp2_sp3_1 C3 N2 C6 C7 120.000 20.0 6 +NQH const_4 CL C C4 C5 0.000 0.0 1 +NQH const_5 CL C N C1 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -170,7 +199,7 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -NQH plan-1 C 0.020 +NQH plan-1 C 0.020 NQH plan-1 C1 0.020 NQH plan-1 C2 0.020 NQH plan-1 C3 0.020 @@ -179,32 +208,47 @@ NQH plan-1 C5 0.020 NQH plan-1 CL 0.020 NQH plan-1 H1 0.020 NQH plan-1 H7 0.020 -NQH plan-1 N 0.020 +NQH plan-1 N 0.020 NQH plan-1 N2 0.020 NQH plan-2 C3 0.020 NQH plan-2 C6 0.020 NQH plan-2 H8 0.020 NQH plan-2 N2 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +NQH ring-1 C2 YES +NQH ring-1 C3 YES +NQH ring-1 C4 YES +NQH ring-1 C YES +NQH ring-1 C1 YES +NQH ring-1 N YES +NQH ring-2 C7 NO +NQH ring-2 C9 NO +NQH ring-2 C8 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -NQH InChI InChI 1.03 InChI=1S/C10H10ClN3/c11-10-8(5-12)9(3-4-13-10)14-6-7-1-2-7/h3-4,7H,1-2,6H2,(H,13,14) -NQH InChIKey InChI 1.03 NLBNRXHKCJFZBY-UHFFFAOYSA-N -NQH SMILES_CANONICAL CACTVS 3.385 Clc1nccc(NCC2CC2)c1C#N -NQH SMILES CACTVS 3.385 Clc1nccc(NCC2CC2)c1C#N -NQH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cnc(c(c1NCC2CC2)C#N)Cl -NQH SMILES "OpenEye OEToolkits" 2.0.7 c1cnc(c(c1NCC2CC2)C#N)Cl +NQH InChI InChI 1.03 "InChI=1S/C10H10ClN3/c11-10-8(5-12)9(3-4-13-10)14-6-7-1-2-7/h3-4,7H,1-2,6H2,(H,13,14)" +NQH InChIKey InChI 1.03 NLBNRXHKCJFZBY-UHFFFAOYSA-N +NQH SMILES_CANONICAL CACTVS 3.385 "Clc1nccc(NCC2CC2)c1C#N" +NQH SMILES CACTVS 3.385 "Clc1nccc(NCC2CC2)c1C#N" +NQH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cnc(c(c1NCC2CC2)C#N)Cl" +NQH SMILES "OpenEye OEToolkits" 2.0.7 "c1cnc(c(c1NCC2CC2)C#N)Cl" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -NQH acedrg 243 "dictionary generator" -NQH acedrg_database 11 "data source" -NQH rdkit 2017.03.2 "Chemoinformatics tool" -NQH refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NQH acedrg 326 "dictionary generator" +NQH acedrg_database 12 "data source" +NQH rdkit 2023.03.3 "Chemoinformatics tool" +NQH servalcat 0.4.120 'optimization tool' diff --git a/n/NQK.cif b/n/NQK.cif index d28e103ce..30f03519f 100644 --- a/n/NQK.cif +++ b/n/NQK.cif @@ -7,99 +7,139 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NQK NQK 2-chloranyl-4-[(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)amino]pyridine-3-carbonitrile NON-POLYMER 34 22 . +NQK NQK "2-chloranyl-4-[(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)amino]pyridine-3-carbonitrile" NON-POLYMER 34 22 . data_comp_NQK loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NQK N1 N NRD6 0 26.000 -9.175 11.360 -NQK C2 C CR6 0 25.988 -10.145 13.981 -NQK N3 N NT 0 22.815 -9.179 19.557 -NQK C4 C CR16 0 24.868 -9.595 11.946 -NQK N4 N NT 0 23.117 -11.355 19.212 -NQK C5 C CR6 0 27.147 -9.225 12.056 -NQK C6 C CR6 0 25.183 -10.179 16.351 -NQK C14 C CH3 0 22.365 -7.914 20.135 -NQK C13 C CH3 0 23.043 -12.807 19.356 -NQK C12 C CR16 0 24.600 -11.137 17.179 -NQK C10 C CR5 0 22.490 -10.437 20.040 -NQK C11 C CR56 0 23.823 -10.679 18.227 -NQK N2 N NH1 0 25.979 -10.624 15.281 -NQK C9 C CR56 0 23.633 -9.309 18.444 -NQK C8 C CR16 0 24.214 -8.359 17.622 -NQK C1 C CR6 0 27.190 -9.706 13.381 -NQK C3 C CR16 0 24.820 -10.077 13.231 -NQK C7 C CR16 0 24.995 -8.806 16.570 -NQK O O O 0 21.789 -10.688 21.005 -NQK CL CL CL 0 28.576 -8.667 11.241 -NQK C C CSP 0 28.451 -9.735 14.078 -NQK N N NSP 0 29.463 -9.846 14.614 -NQK H1 H H 0 24.062 -9.558 11.452 -NQK H2 H H 0 21.511 -8.044 20.573 -NQK H3 H H 0 22.269 -7.254 19.434 -NQK H4 H H 0 23.015 -7.605 20.782 -NQK H5 H H 0 22.912 -13.034 20.288 -NQK H6 H H 0 23.866 -13.206 19.041 -NQK H7 H H 0 22.300 -13.146 18.836 -NQK H8 H H 0 24.734 -12.051 17.024 -NQK H9 H H 0 26.519 -11.285 15.454 -NQK H10 H H 0 24.085 -7.446 17.771 -NQK H11 H H 0 24.005 -10.361 13.603 -NQK H12 H H 0 25.400 -8.182 16.000 +NQK N1 N1 N N20 0 5.459 -1.479 0.974 +NQK C2 C1 C CR6 0 3.036 -0.164 0.459 +NQK N3 N2 N NH0 0 -3.625 -0.420 0.079 +NQK C4 C2 C CR16 0 4.356 -2.158 0.639 +NQK N4 N3 N NH0 0 -2.857 1.205 -1.198 +NQK C5 C3 C CR6 0 5.379 -0.164 1.038 +NQK C6 C4 C CR6 0 0.447 0.207 0.201 +NQK C14 C5 C CH3 0 -4.552 -1.337 0.716 +NQK C13 C6 C CH3 0 -2.835 2.309 -2.141 +NQK C12 C7 C CR16 0 -0.409 0.953 -0.588 +NQK C10 C8 C CR5 0 -4.003 0.550 -0.817 +NQK C11 C9 C CR56 0 -1.758 0.653 -0.546 +NQK N2 N4 N NH1 0 1.832 0.528 0.133 +NQK C9 C10 C CR56 0 -2.246 -0.378 0.262 +NQK C8 C11 C CR16 0 -1.393 -1.138 1.051 +NQK C1 C12 C CR6 0 4.215 0.549 0.760 +NQK C3 C13 C CR16 0 3.166 -1.551 0.356 +NQK C7 C14 C CR16 0 -0.045 -0.844 1.008 +NQK O O1 O O 0 -5.139 0.785 -1.201 +NQK CL CL1 CL CL 0 6.834 0.667 1.476 +NQK C C15 C CSP 0 4.195 1.982 0.867 +NQK N N5 N NSP 0 4.179 3.122 0.952 +NQK H1 H1 H H 0 4.402 -3.099 0.590 +NQK H2 H2 H H 0 -5.424 -0.921 0.794 +NQK H3 H3 H H 0 -4.232 -1.564 1.601 +NQK H4 H4 H H 0 -4.628 -2.143 0.184 +NQK H5 H5 H H 0 -3.571 2.222 -2.765 +NQK H6 H6 H H 0 -2.002 2.301 -2.634 +NQK H7 H7 H H 0 -2.918 3.146 -1.660 +NQK H8 H8 H H 0 -0.075 1.648 -1.132 +NQK H9 H9 H H 0 1.979 1.315 -0.206 +NQK H10 H10 H H 0 -1.715 -1.829 1.595 +NQK H11 H11 H H 0 2.419 -2.072 0.130 +NQK H12 H12 H H 0 0.548 -1.340 1.540 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NQK N1 N[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +NQK C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[6a]H){1|Cl<1>,1|H<1>,1|N<2>} +NQK N3 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3){1|C<4>,1|H<1>,2|C<3>} +NQK C4 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|Cl<1>,1|C<3>,1|N<3>} +NQK N4 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3){1|C<4>,1|H<1>,2|C<3>} +NQK C5 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(Cl){1|C<3>,1|H<1>,1|N<3>} +NQK C6 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(NC[6a]H){1|C<3>,1|H<1>,1|N<3>} +NQK C14 C(N[5a]C[5a,6a]C[5a])(H)3 +NQK C13 C(N[5a]C[5a,6a]C[5a])(H)3 +NQK C12 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]N)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +NQK C10 C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>} +NQK C11 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>} +NQK N2 N(C[6a]C[6a]2)2(H) +NQK C9 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|O<1>,2|H<1>} +NQK C8 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>,2|N<3>} +NQK C1 C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]N)(CN){1|C<3>,1|H<1>} +NQK C3 C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(H){1|C<2>,1|C<3>} +NQK C7 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +NQK O O(C[5a]N[5a]2) +NQK CL Cl(C[6a]C[6a]N[6a]) +NQK C C(C[6a]C[6a]2)(N) +NQK N N(CC[6a]) +NQK H1 H(C[6a]C[6a]N[6a]) +NQK H2 H(CN[5a]HH) +NQK H3 H(CN[5a]HH) +NQK H4 H(CN[5a]HH) +NQK H5 H(CN[5a]HH) +NQK H6 H(CN[5a]HH) +NQK H7 H(CN[5a]HH) +NQK H8 H(C[6a]C[5a,6a]C[6a]) +NQK H9 H(NC[6a]2) +NQK H10 H(C[6a]C[5a,6a]C[6a]) +NQK H11 H(C[6a]C[6a]2) +NQK H12 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NQK C5 CL SINGLE n 1.736 0.0129 1.736 0.0129 -NQK N1 C5 DOUBLE y 1.334 0.0126 1.334 0.0126 -NQK N1 C4 SINGLE y 1.337 0.0100 1.337 0.0100 -NQK C5 C1 SINGLE y 1.400 0.0159 1.400 0.0159 -NQK C4 C3 DOUBLE y 1.369 0.0100 1.369 0.0100 -NQK C1 C SINGLE n 1.440 0.0102 1.440 0.0102 -NQK C2 C1 DOUBLE y 1.410 0.0100 1.410 0.0100 -NQK C N TRIPLE n 1.149 0.0200 1.149 0.0200 -NQK C2 C3 SINGLE y 1.385 0.0135 1.385 0.0135 -NQK C2 N2 SINGLE n 1.381 0.0175 1.381 0.0175 -NQK C6 N2 SINGLE n 1.400 0.0200 1.400 0.0200 -NQK C6 C7 DOUBLE y 1.395 0.0130 1.395 0.0130 -NQK C6 C12 SINGLE y 1.390 0.0111 1.390 0.0111 -NQK C8 C7 SINGLE y 1.381 0.0100 1.381 0.0100 -NQK C12 C11 DOUBLE y 1.379 0.0100 1.379 0.0100 -NQK C9 C8 DOUBLE y 1.380 0.0100 1.380 0.0100 -NQK C11 C9 SINGLE y 1.397 0.0100 1.397 0.0100 -NQK N4 C11 SINGLE y 1.387 0.0128 1.387 0.0128 -NQK N3 C9 SINGLE y 1.387 0.0128 1.387 0.0128 -NQK N4 C13 SINGLE n 1.461 0.0100 1.461 0.0100 -NQK N4 C10 SINGLE y 1.386 0.0100 1.386 0.0100 -NQK N3 C10 SINGLE y 1.386 0.0100 1.386 0.0100 -NQK N3 C14 SINGLE n 1.461 0.0100 1.461 0.0100 -NQK C10 O DOUBLE n 1.219 0.0100 1.219 0.0100 -NQK C4 H1 SINGLE n 1.082 0.0130 0.946 0.0103 -NQK C14 H2 SINGLE n 1.089 0.0100 0.968 0.0155 -NQK C14 H3 SINGLE n 1.089 0.0100 0.968 0.0155 -NQK C14 H4 SINGLE n 1.089 0.0100 0.968 0.0155 -NQK C13 H5 SINGLE n 1.089 0.0100 0.968 0.0155 -NQK C13 H6 SINGLE n 1.089 0.0100 0.968 0.0155 -NQK C13 H7 SINGLE n 1.089 0.0100 0.968 0.0155 -NQK C12 H8 SINGLE n 1.082 0.0130 0.936 0.0159 -NQK N2 H9 SINGLE n 1.016 0.0100 0.870 0.0200 -NQK C8 H10 SINGLE n 1.082 0.0130 0.934 0.0100 -NQK C3 H11 SINGLE n 1.082 0.0130 0.940 0.0164 -NQK C7 H12 SINGLE n 1.082 0.0130 0.937 0.0200 +NQK C5 CL SINGLE n 1.732 0.0108 1.732 0.0108 +NQK N1 C5 DOUBLE y 1.320 0.0100 1.320 0.0100 +NQK N1 C4 SINGLE y 1.338 0.0100 1.338 0.0100 +NQK C5 C1 SINGLE y 1.394 0.0122 1.394 0.0122 +NQK C4 C3 DOUBLE y 1.366 0.0100 1.366 0.0100 +NQK C1 C SINGLE n 1.436 0.0100 1.436 0.0100 +NQK C2 C1 DOUBLE y 1.406 0.0100 1.406 0.0100 +NQK C N TRIPLE n 1.143 0.0104 1.143 0.0104 +NQK C2 C3 SINGLE y 1.392 0.0135 1.392 0.0135 +NQK C2 N2 SINGLE n 1.392 0.0200 1.392 0.0200 +NQK C6 N2 SINGLE n 1.403 0.0148 1.403 0.0148 +NQK C6 C7 DOUBLE y 1.407 0.0160 1.407 0.0160 +NQK C6 C12 SINGLE y 1.378 0.0100 1.378 0.0100 +NQK C8 C7 SINGLE y 1.382 0.0100 1.382 0.0100 +NQK C12 C11 DOUBLE y 1.380 0.0100 1.380 0.0100 +NQK C9 C8 DOUBLE y 1.388 0.0100 1.388 0.0100 +NQK C11 C9 SINGLE y 1.398 0.0100 1.398 0.0100 +NQK N4 C11 SINGLE y 1.390 0.0100 1.390 0.0100 +NQK N3 C9 SINGLE y 1.390 0.0100 1.390 0.0100 +NQK N4 C13 SINGLE n 1.449 0.0100 1.449 0.0100 +NQK N4 C10 SINGLE y 1.373 0.0100 1.373 0.0100 +NQK N3 C10 SINGLE y 1.373 0.0100 1.373 0.0100 +NQK N3 C14 SINGLE n 1.449 0.0100 1.449 0.0100 +NQK C10 O DOUBLE n 1.221 0.0100 1.221 0.0100 +NQK C4 H1 SINGLE n 1.085 0.0150 0.944 0.0118 +NQK C14 H2 SINGLE n 1.092 0.0100 0.969 0.0168 +NQK C14 H3 SINGLE n 1.092 0.0100 0.969 0.0168 +NQK C14 H4 SINGLE n 1.092 0.0100 0.969 0.0168 +NQK C13 H5 SINGLE n 1.092 0.0100 0.969 0.0168 +NQK C13 H6 SINGLE n 1.092 0.0100 0.969 0.0168 +NQK C13 H7 SINGLE n 1.092 0.0100 0.969 0.0168 +NQK C12 H8 SINGLE n 1.085 0.0150 0.944 0.0119 +NQK N2 H9 SINGLE n 1.013 0.0120 0.870 0.0200 +NQK C8 H10 SINGLE n 1.085 0.0150 0.937 0.0105 +NQK C3 H11 SINGLE n 1.085 0.0150 0.939 0.0137 +NQK C7 H12 SINGLE n 1.085 0.0150 0.941 0.0200 loop_ _chem_comp_angle.comp_id @@ -108,65 +148,65 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NQK C5 N1 C4 117.231 1.50 -NQK C1 C2 C3 119.102 1.58 -NQK C1 C2 N2 118.850 2.76 -NQK C3 C2 N2 122.049 2.70 -NQK C9 N3 C10 109.313 1.50 -NQK C9 N3 C14 124.549 1.50 -NQK C10 N3 C14 123.481 2.04 -NQK N1 C4 C3 122.605 1.50 -NQK N1 C4 H1 118.846 1.50 -NQK C3 C4 H1 118.549 1.50 -NQK C11 N4 C13 124.549 1.50 -NQK C11 N4 C10 109.313 1.50 -NQK C13 N4 C10 123.481 2.04 -NQK CL C5 N1 116.999 1.50 -NQK CL C5 C1 121.422 1.50 -NQK N1 C5 C1 121.579 1.50 -NQK N2 C6 C7 119.027 2.70 -NQK N2 C6 C12 118.880 2.92 -NQK C7 C6 C12 122.093 2.27 -NQK N3 C14 H2 109.468 1.50 -NQK N3 C14 H3 109.468 1.50 -NQK N3 C14 H4 109.468 1.50 -NQK H2 C14 H3 109.427 1.50 -NQK H2 C14 H4 109.427 1.50 -NQK H3 C14 H4 109.427 1.50 -NQK N4 C13 H5 109.468 1.50 -NQK N4 C13 H6 109.468 1.50 -NQK N4 C13 H7 109.468 1.50 -NQK H5 C13 H6 109.427 1.50 -NQK H5 C13 H7 109.427 1.50 -NQK H6 C13 H7 109.427 1.50 -NQK C6 C12 C11 116.897 1.50 -NQK C6 C12 H8 120.992 1.50 -NQK C11 C12 H8 122.111 1.50 -NQK N4 C10 N3 107.362 1.50 -NQK N4 C10 O 126.319 1.50 -NQK N3 C10 O 126.319 1.50 -NQK C12 C11 C9 121.094 1.50 -NQK C12 C11 N4 131.307 1.50 -NQK C9 C11 N4 107.600 1.50 -NQK C2 N2 C6 126.630 2.45 -NQK C2 N2 H9 116.643 2.14 -NQK C6 N2 H9 116.726 2.39 -NQK C8 C9 C11 121.574 1.50 -NQK C8 C9 N3 131.067 1.50 -NQK C11 C9 N3 107.360 1.50 -NQK C7 C8 C9 117.670 1.50 -NQK C7 C8 H10 121.037 1.50 -NQK C9 C8 H10 121.293 1.50 -NQK C5 C1 C 118.710 3.00 -NQK C5 C1 C2 119.907 1.75 -NQK C C1 C2 121.383 2.08 -NQK C4 C3 C2 119.576 1.50 -NQK C4 C3 H11 120.428 1.50 -NQK C2 C3 H11 119.995 1.50 -NQK C6 C7 C8 120.673 1.50 -NQK C6 C7 H12 119.804 1.50 -NQK C8 C7 H12 119.523 1.50 -NQK C1 C N 177.968 1.50 +NQK C5 N1 C4 117.246 1.52 +NQK C1 C2 C3 118.431 2.44 +NQK C1 C2 N2 120.298 1.50 +NQK C3 C2 N2 121.272 3.00 +NQK C9 N3 C10 109.846 1.50 +NQK C9 N3 C14 126.092 1.50 +NQK C10 N3 C14 124.062 1.50 +NQK N1 C4 C3 122.369 1.50 +NQK N1 C4 H1 118.968 1.50 +NQK C3 C4 H1 118.663 1.50 +NQK C11 N4 C13 126.092 1.50 +NQK C11 N4 C10 109.846 1.50 +NQK C13 N4 C10 124.062 1.50 +NQK CL C5 N1 116.344 1.50 +NQK CL C5 C1 120.708 1.50 +NQK N1 C5 C1 122.947 1.50 +NQK N2 C6 C7 118.903 3.00 +NQK N2 C6 C12 118.784 3.00 +NQK C7 C6 C12 122.313 3.00 +NQK N3 C14 H2 109.532 1.50 +NQK N3 C14 H3 109.532 1.50 +NQK N3 C14 H4 109.532 1.50 +NQK H2 C14 H3 109.437 2.37 +NQK H2 C14 H4 109.437 2.37 +NQK H3 C14 H4 109.437 2.37 +NQK N4 C13 H5 109.532 1.50 +NQK N4 C13 H6 109.532 1.50 +NQK N4 C13 H7 109.532 1.50 +NQK H5 C13 H6 109.437 2.37 +NQK H5 C13 H7 109.437 2.37 +NQK H6 C13 H7 109.437 2.37 +NQK C6 C12 C11 116.853 1.50 +NQK C6 C12 H8 121.074 1.50 +NQK C11 C12 H8 122.073 1.50 +NQK N4 C10 N3 106.495 1.50 +NQK N4 C10 O 126.752 1.50 +NQK N3 C10 O 126.752 1.50 +NQK C12 C11 C9 121.000 1.50 +NQK C12 C11 N4 132.094 2.15 +NQK C9 C11 N4 106.906 1.50 +NQK C2 N2 C6 126.524 3.00 +NQK C2 N2 H9 116.754 3.00 +NQK C6 N2 H9 116.722 3.00 +NQK C8 C9 C11 121.611 1.50 +NQK C8 C9 N3 131.483 1.50 +NQK C11 C9 N3 106.906 1.50 +NQK C7 C8 C9 117.715 1.50 +NQK C7 C8 H10 120.987 1.50 +NQK C9 C8 H10 121.298 1.50 +NQK C5 C1 C 121.864 1.50 +NQK C5 C1 C2 119.434 2.77 +NQK C C1 C2 118.702 3.00 +NQK C4 C3 C2 119.573 1.51 +NQK C4 C3 H11 120.480 1.50 +NQK C2 C3 H11 119.947 1.50 +NQK C6 C7 C8 120.508 1.50 +NQK C6 C7 H12 119.873 1.50 +NQK C8 C7 H12 119.620 1.50 +NQK C1 C N 180.000 3.00 loop_ _chem_comp_tor.comp_id @@ -178,64 +218,92 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -NQK const_51 C3 C4 N1 C5 0.000 10.0 2 -NQK const_34 CL C5 N1 C4 180.000 10.0 2 -NQK const_sp2_sp2_5 C12 C11 C9 C8 0.000 5.0 2 -NQK const_25 C7 C8 C9 C11 0.000 10.0 2 -NQK const_21 C6 C7 C8 C9 0.000 10.0 2 -NQK other_tor_1 N C C1 C5 90.000 10.0 1 -NQK sp2_sp2_1 C1 C2 N2 C6 180.000 5.0 2 -NQK const_42 C C1 C2 N2 0.000 10.0 2 -NQK const_45 N2 C2 C3 C4 180.000 10.0 2 -NQK const_60 O C10 N3 C14 0.000 10.0 2 -NQK const_sp2_sp2_4 C8 C9 N3 C14 0.000 5.0 2 -NQK sp2_sp3_7 C9 N3 C14 H2 150.000 10.0 6 -NQK const_47 C2 C3 C4 N1 0.000 10.0 2 -NQK const_16 O C10 N4 C13 0.000 10.0 2 -NQK const_12 C12 C11 N4 C13 0.000 10.0 2 -NQK sp2_sp3_1 C11 N4 C13 H5 150.000 10.0 6 -NQK const_38 C C1 C5 CL 0.000 10.0 2 -NQK sp2_sp2_5 C7 C6 N2 C2 180.000 5.0 2 -NQK const_19 N2 C6 C7 C8 180.000 10.0 2 -NQK const_54 C11 C12 C6 N2 180.000 10.0 2 -NQK const_29 C9 C11 C12 C6 0.000 10.0 2 +NQK const_0 C3 C4 N1 C5 0.000 0.0 1 +NQK const_1 CL C5 N1 C4 180.000 0.0 1 +NQK const_2 C12 C11 C9 C8 0.000 0.0 1 +NQK const_3 C7 C8 C9 C11 0.000 0.0 1 +NQK const_4 C6 C7 C8 C9 0.000 0.0 1 +NQK sp2_sp2_1 C1 C2 N2 C6 180.000 5.0 2 +NQK const_5 C C1 C2 N2 0.000 0.0 1 +NQK const_6 N2 C2 C3 C4 180.000 0.0 1 +NQK const_7 O C10 N3 C14 0.000 0.0 1 +NQK const_8 C8 C9 N3 C14 0.000 0.0 1 +NQK sp2_sp3_1 C9 N3 C14 H2 150.000 20.0 6 +NQK const_9 C2 C3 C4 N1 0.000 0.0 1 +NQK const_10 O C10 N4 C13 0.000 0.0 1 +NQK const_11 C12 C11 N4 C13 0.000 0.0 1 +NQK sp2_sp3_2 C11 N4 C13 H5 150.000 20.0 6 +NQK const_12 C C1 C5 CL 0.000 0.0 1 +NQK sp2_sp2_2 C7 C6 N2 C2 180.000 5.0 2 +NQK const_13 N2 C6 C7 C8 180.000 0.0 1 +NQK const_14 C11 C12 C6 N2 180.000 0.0 1 +NQK const_15 C9 C11 C12 C6 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -NQK plan-1 C10 0.020 -NQK plan-1 C11 0.020 -NQK plan-1 C12 0.020 -NQK plan-1 C13 0.020 -NQK plan-1 C14 0.020 -NQK plan-1 C6 0.020 -NQK plan-1 C7 0.020 -NQK plan-1 C8 0.020 -NQK plan-1 C9 0.020 -NQK plan-1 H10 0.020 -NQK plan-1 H12 0.020 -NQK plan-1 H8 0.020 -NQK plan-1 N2 0.020 -NQK plan-1 N3 0.020 -NQK plan-1 N4 0.020 -NQK plan-1 O 0.020 -NQK plan-2 C 0.020 -NQK plan-2 C1 0.020 -NQK plan-2 C2 0.020 -NQK plan-2 C3 0.020 -NQK plan-2 C4 0.020 -NQK plan-2 C5 0.020 -NQK plan-2 CL 0.020 -NQK plan-2 H1 0.020 -NQK plan-2 H11 0.020 -NQK plan-2 N1 0.020 -NQK plan-2 N2 0.020 -NQK plan-3 C2 0.020 -NQK plan-3 C6 0.020 -NQK plan-3 H9 0.020 -NQK plan-3 N2 0.020 +NQK plan-1 C 0.020 +NQK plan-1 C1 0.020 +NQK plan-1 C2 0.020 +NQK plan-1 C3 0.020 +NQK plan-1 C4 0.020 +NQK plan-1 C5 0.020 +NQK plan-1 CL 0.020 +NQK plan-1 H1 0.020 +NQK plan-1 H11 0.020 +NQK plan-1 N1 0.020 +NQK plan-1 N2 0.020 +NQK plan-2 C10 0.020 +NQK plan-2 C11 0.020 +NQK plan-2 C12 0.020 +NQK plan-2 C13 0.020 +NQK plan-2 C14 0.020 +NQK plan-2 C8 0.020 +NQK plan-2 C9 0.020 +NQK plan-2 N3 0.020 +NQK plan-2 N4 0.020 +NQK plan-2 O 0.020 +NQK plan-3 C11 0.020 +NQK plan-3 C12 0.020 +NQK plan-3 C6 0.020 +NQK plan-3 C7 0.020 +NQK plan-3 C8 0.020 +NQK plan-3 C9 0.020 +NQK plan-3 H10 0.020 +NQK plan-3 H12 0.020 +NQK plan-3 H8 0.020 +NQK plan-3 N2 0.020 +NQK plan-3 N3 0.020 +NQK plan-3 N4 0.020 +NQK plan-4 C2 0.020 +NQK plan-4 C6 0.020 +NQK plan-4 H9 0.020 +NQK plan-4 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +NQK ring-1 N1 YES +NQK ring-1 C2 YES +NQK ring-1 C4 YES +NQK ring-1 C5 YES +NQK ring-1 C1 YES +NQK ring-1 C3 YES +NQK ring-2 N3 YES +NQK ring-2 N4 YES +NQK ring-2 C10 YES +NQK ring-2 C11 YES +NQK ring-2 C9 YES +NQK ring-3 C6 YES +NQK ring-3 C12 YES +NQK ring-3 C11 YES +NQK ring-3 C9 YES +NQK ring-3 C8 YES +NQK ring-3 C7 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -243,19 +311,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -NQK InChI InChI 1.03 InChI=1S/C15H12ClN5O/c1-20-12-4-3-9(7-13(12)21(2)15(20)22)19-11-5-6-18-14(16)10(11)8-17/h3-7H,1-2H3,(H,18,19) -NQK InChIKey InChI 1.03 OTSZAULBNXSOMT-UHFFFAOYSA-N -NQK SMILES_CANONICAL CACTVS 3.385 CN1C(=O)N(C)c2cc(Nc3ccnc(Cl)c3C#N)ccc12 -NQK SMILES CACTVS 3.385 CN1C(=O)N(C)c2cc(Nc3ccnc(Cl)c3C#N)ccc12 -NQK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CN1c2ccc(cc2N(C1=O)C)Nc3ccnc(c3C#N)Cl -NQK SMILES "OpenEye OEToolkits" 2.0.7 CN1c2ccc(cc2N(C1=O)C)Nc3ccnc(c3C#N)Cl +NQK InChI InChI 1.03 "InChI=1S/C15H12ClN5O/c1-20-12-4-3-9(7-13(12)21(2)15(20)22)19-11-5-6-18-14(16)10(11)8-17/h3-7H,1-2H3,(H,18,19)" +NQK InChIKey InChI 1.03 OTSZAULBNXSOMT-UHFFFAOYSA-N +NQK SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)N(C)c2cc(Nc3ccnc(Cl)c3C#N)ccc12" +NQK SMILES CACTVS 3.385 "CN1C(=O)N(C)c2cc(Nc3ccnc(Cl)c3C#N)ccc12" +NQK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1c2ccc(cc2N(C1=O)C)Nc3ccnc(c3C#N)Cl" +NQK SMILES "OpenEye OEToolkits" 2.0.7 "CN1c2ccc(cc2N(C1=O)C)Nc3ccnc(c3C#N)Cl" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -NQK acedrg 243 "dictionary generator" -NQK acedrg_database 11 "data source" -NQK rdkit 2017.03.2 "Chemoinformatics tool" -NQK refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NQK acedrg 326 "dictionary generator" +NQK acedrg_database 12 "data source" +NQK rdkit 2023.03.3 "Chemoinformatics tool" +NQK servalcat 0.4.120 'optimization tool' diff --git a/n/NQN.cif b/n/NQN.cif index 2c3de9294..a146fce38 100644 --- a/n/NQN.cif +++ b/n/NQN.cif @@ -7,119 +7,169 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NQN NQN 2-chloranyl-4-[[1-methyl-3-[(3~{R})-3-oxidanylbutyl]-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile NON-POLYMER 44 26 . +NQN NQN "2-chloranyl-4-[[1-methyl-3-[(3~{R})-3-oxidanylbutyl]-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile" NON-POLYMER 44 26 . data_comp_NQN loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NQN C2 C CR6 0 27.380 -9.552 13.346 -NQN C3 C CR6 0 26.196 -10.063 13.926 -NQN C4 C CR16 0 25.040 -10.066 13.156 -NQN C5 C CR6 0 25.342 -10.154 16.274 -NQN C10 C CR16 0 24.774 -11.153 17.065 -NQN C11 C CR5 0 22.535 -10.599 19.863 -NQN C6 C CR16 0 25.085 -8.795 16.509 -NQN C7 C CR16 0 24.249 -8.402 17.540 -NQN N1 N NH1 0 26.193 -10.543 15.226 -NQN CL CL CL 0 28.737 -8.431 11.230 -NQN C1 C CR6 0 27.331 -9.074 12.020 -NQN N N NRD6 0 26.195 -9.093 11.304 -NQN C17 C CSP 0 28.628 -9.505 14.065 -NQN N4 N NSP 0 29.637 -9.441 14.612 -NQN C C CR16 0 25.080 -9.581 11.872 -NQN C9 C CR56 0 23.942 -10.747 18.092 -NQN N2 N NT 0 23.234 -11.468 19.040 -NQN C13 C CH2 0 23.200 -12.925 19.184 -NQN C14 C CH2 0 22.047 -13.565 18.430 -NQN C15 C CH1 0 22.046 -15.084 18.429 -NQN O1 O OH1 0 22.072 -15.565 19.770 -NQN C16 C CH3 0 23.175 -15.702 17.654 -NQN O O O 0 21.813 -10.898 20.799 -NQN N3 N NT 0 22.820 -9.319 19.413 -NQN C12 C CH3 0 22.294 -8.087 19.995 -NQN C8 C CR56 0 23.683 -9.391 18.326 -NQN H1 H H 0 24.237 -10.399 13.514 -NQN H2 H H 0 24.954 -12.057 16.900 -NQN H3 H H 0 25.480 -8.144 15.963 -NQN H4 H H 0 24.074 -7.499 17.699 -NQN H5 H H 0 26.773 -11.164 15.413 -NQN H6 H H 0 24.282 -9.593 11.364 -NQN H7 H H 0 23.128 -13.144 20.134 -NQN H8 H H 0 24.045 -13.290 18.855 -NQN H9 H H 0 22.068 -13.257 17.499 -NQN H10 H H 0 21.203 -13.257 18.824 -NQN H11 H H 0 21.193 -15.395 18.029 -NQN H12 H H 0 21.343 -15.374 20.160 -NQN H13 H H 0 23.007 -16.654 17.533 -NQN H14 H H 0 24.010 -15.581 18.139 -NQN H15 H H 0 23.246 -15.275 16.781 -NQN H16 H H 0 21.430 -8.261 20.396 -NQN H17 H H 0 22.197 -7.417 19.303 -NQN H18 H H 0 22.904 -7.763 20.673 +NQN C2 C1 C CR6 0 -4.063 -2.302 -2.600 +NQN C3 C2 C CR6 0 -3.697 -1.265 -1.717 +NQN C4 C3 C CR16 0 -4.734 -0.439 -1.274 +NQN C5 C4 C CR6 0 -1.570 -0.113 -0.710 +NQN C10 C5 C CR16 0 -0.508 -0.438 0.113 +NQN C11 C6 C CR5 0 1.818 1.902 1.627 +NQN C6 C7 C CR16 0 -1.858 1.236 -1.018 +NQN C7 C8 C CR16 0 -1.073 2.262 -0.531 +NQN N1 N1 N NH1 0 -2.372 -1.182 -1.198 +NQN CL CL1 CL CL 0 -5.859 -3.579 -4.191 +NQN C1 C9 C CR6 0 -5.379 -2.364 -3.053 +NQN N N2 N N20 0 -6.327 -1.541 -2.650 +NQN C17 C10 C CSP 0 -3.075 -3.220 -3.096 +NQN N4 N3 N NSP 0 -2.291 -3.951 -3.492 +NQN C C11 C CR16 0 -5.997 -0.588 -1.772 +NQN C9 C12 C CR56 0 0.274 0.592 0.602 +NQN N2 N4 N NH0 0 1.395 0.597 1.427 +NQN C13 C13 C CH2 0 2.067 -0.557 2.016 +NQN C14 C14 C CH2 0 2.946 -1.310 1.033 +NQN C15 C15 C CH1 0 4.238 -0.638 0.510 +NQN O1 O1 O OH1 0 4.425 -0.919 -0.861 +NQN C16 C16 C CH3 0 5.512 -1.027 1.216 +NQN O O2 O O 0 2.772 2.266 2.297 +NQN N3 N5 N NH0 0 0.954 2.707 0.926 +NQN C12 C17 C CH3 0 1.057 4.154 0.878 +NQN C8 C18 C CR56 0 -0.003 1.925 0.286 +NQN H1 H1 H H 0 -4.550 0.249 -0.663 +NQN H2 H2 H H 0 -0.323 -1.340 0.323 +NQN H3 H3 H H 0 -2.582 1.442 -1.580 +NQN H4 H4 H H 0 -1.263 3.154 -0.747 +NQN H5 H5 H H 0 -1.977 -1.955 -1.147 +NQN H6 H6 H H 0 -6.668 0.007 -1.476 +NQN H7 H7 H H 0 2.615 -0.265 2.773 +NQN H8 H8 H H 0 1.388 -1.171 2.360 +NQN H9 H9 H H 0 3.178 -2.169 1.467 +NQN H10 H10 H H 0 2.366 -1.520 0.258 +NQN H11 H11 H H 0 4.143 0.347 0.584 +NQN H12 H12 H H 0 3.817 -0.542 -1.351 +NQN H13 H13 H H 0 6.262 -0.553 0.819 +NQN H14 H14 H H 0 5.655 -1.985 1.128 +NQN H15 H15 H H 0 5.448 -0.797 2.158 +NQN H16 H16 H H 0 1.476 4.481 1.689 +NQN H17 H17 H H 0 0.173 4.543 0.803 +NQN H18 H18 H H 0 1.590 4.415 0.112 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NQN C2 C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]N)(CN){1|C<3>,1|H<1>} +NQN C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[6a]H){1|Cl<1>,1|H<1>,1|N<2>} +NQN C4 C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(H){1|C<2>,1|C<3>} +NQN C5 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(NC[6a]H){1|C<3>,1|H<1>,1|N<3>} +NQN C10 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]N)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +NQN C11 C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>} +NQN C6 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +NQN C7 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>,2|N<3>} +NQN N1 N(C[6a]C[6a]2)2(H) +NQN CL Cl(C[6a]C[6a]N[6a]) +NQN C1 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(Cl){1|C<3>,1|H<1>,1|N<3>} +NQN N N[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +NQN C17 C(C[6a]C[6a]2)(N) +NQN N4 N(CC[6a]) +NQN C C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|Cl<1>,1|C<3>,1|N<3>} +NQN C9 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>} +NQN N2 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|C<4>,1|H<1>,2|C<3>} +NQN C13 C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2 +NQN C14 C(CN[5a]HH)(CCHO)(H)2 +NQN C15 C(CCHH)(CH3)(OH)(H) +NQN O1 O(CCCH)(H) +NQN C16 C(CCHO)(H)3 +NQN O O(C[5a]N[5a]2) +NQN N3 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3){1|C<4>,1|H<1>,2|C<3>} +NQN C12 C(N[5a]C[5a,6a]C[5a])(H)3 +NQN C8 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|O<1>,2|H<1>} +NQN H1 H(C[6a]C[6a]2) +NQN H2 H(C[6a]C[5a,6a]C[6a]) +NQN H3 H(C[6a]C[6a]2) +NQN H4 H(C[6a]C[5a,6a]C[6a]) +NQN H5 H(NC[6a]2) +NQN H6 H(C[6a]C[6a]N[6a]) +NQN H7 H(CN[5a]CH) +NQN H8 H(CN[5a]CH) +NQN H9 H(CCCH) +NQN H10 H(CCCH) +NQN H11 H(CCCO) +NQN H12 H(OC) +NQN H13 H(CCHH) +NQN H14 H(CCHH) +NQN H15 H(CCHH) +NQN H16 H(CN[5a]HH) +NQN H17 H(CN[5a]HH) +NQN H18 H(CN[5a]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NQN CL C1 SINGLE n 1.736 0.0129 1.736 0.0129 -NQN C1 N SINGLE y 1.334 0.0126 1.334 0.0126 -NQN N C DOUBLE y 1.337 0.0100 1.337 0.0100 -NQN C2 C1 DOUBLE y 1.400 0.0159 1.400 0.0159 -NQN C4 C SINGLE y 1.369 0.0100 1.369 0.0100 -NQN C2 C17 SINGLE n 1.440 0.0102 1.440 0.0102 -NQN C2 C3 SINGLE y 1.410 0.0100 1.410 0.0100 -NQN C17 N4 TRIPLE n 1.149 0.0200 1.149 0.0200 -NQN C3 C4 DOUBLE y 1.385 0.0135 1.385 0.0135 -NQN C3 N1 SINGLE n 1.381 0.0175 1.381 0.0175 -NQN C5 N1 SINGLE n 1.400 0.0200 1.400 0.0200 -NQN C5 C6 SINGLE y 1.395 0.0130 1.395 0.0130 -NQN C5 C10 DOUBLE y 1.390 0.0111 1.390 0.0111 -NQN C6 C7 DOUBLE y 1.381 0.0100 1.381 0.0100 -NQN C10 C9 SINGLE y 1.379 0.0100 1.379 0.0100 -NQN C7 C8 SINGLE y 1.380 0.0100 1.380 0.0100 -NQN C15 C16 SINGLE n 1.501 0.0160 1.501 0.0160 -NQN C14 C15 SINGLE n 1.517 0.0100 1.517 0.0100 -NQN C13 C14 SINGLE n 1.518 0.0100 1.518 0.0100 -NQN C15 O1 SINGLE n 1.424 0.0199 1.424 0.0199 -NQN C9 C8 DOUBLE y 1.397 0.0100 1.397 0.0100 -NQN C9 N2 SINGLE y 1.387 0.0128 1.387 0.0128 -NQN N3 C8 SINGLE y 1.387 0.0128 1.387 0.0128 -NQN N2 C13 SINGLE n 1.464 0.0100 1.464 0.0100 -NQN C11 N2 SINGLE y 1.386 0.0100 1.386 0.0100 -NQN C11 N3 SINGLE y 1.386 0.0100 1.386 0.0100 -NQN N3 C12 SINGLE n 1.461 0.0100 1.461 0.0100 -NQN C11 O DOUBLE n 1.219 0.0100 1.219 0.0100 -NQN C4 H1 SINGLE n 1.082 0.0130 0.940 0.0164 -NQN C10 H2 SINGLE n 1.082 0.0130 0.936 0.0159 -NQN C6 H3 SINGLE n 1.082 0.0130 0.937 0.0200 -NQN C7 H4 SINGLE n 1.082 0.0130 0.934 0.0100 -NQN N1 H5 SINGLE n 1.016 0.0100 0.870 0.0200 -NQN C H6 SINGLE n 1.082 0.0130 0.946 0.0103 -NQN C13 H7 SINGLE n 1.089 0.0100 0.978 0.0180 -NQN C13 H8 SINGLE n 1.089 0.0100 0.978 0.0180 -NQN C14 H9 SINGLE n 1.089 0.0100 0.981 0.0160 -NQN C14 H10 SINGLE n 1.089 0.0100 0.981 0.0160 -NQN C15 H11 SINGLE n 1.089 0.0100 0.992 0.0184 -NQN O1 H12 SINGLE n 0.970 0.0120 0.848 0.0200 -NQN C16 H13 SINGLE n 1.089 0.0100 0.974 0.0145 -NQN C16 H14 SINGLE n 1.089 0.0100 0.974 0.0145 -NQN C16 H15 SINGLE n 1.089 0.0100 0.974 0.0145 -NQN C12 H16 SINGLE n 1.089 0.0100 0.968 0.0155 -NQN C12 H17 SINGLE n 1.089 0.0100 0.968 0.0155 -NQN C12 H18 SINGLE n 1.089 0.0100 0.968 0.0155 +NQN CL C1 SINGLE n 1.732 0.0108 1.732 0.0108 +NQN C1 N SINGLE y 1.320 0.0100 1.320 0.0100 +NQN N C DOUBLE y 1.338 0.0100 1.338 0.0100 +NQN C2 C1 DOUBLE y 1.394 0.0122 1.394 0.0122 +NQN C4 C SINGLE y 1.366 0.0100 1.366 0.0100 +NQN C2 C17 SINGLE n 1.436 0.0100 1.436 0.0100 +NQN C2 C3 SINGLE y 1.406 0.0100 1.406 0.0100 +NQN C17 N4 TRIPLE n 1.143 0.0104 1.143 0.0104 +NQN C3 C4 DOUBLE y 1.392 0.0135 1.392 0.0135 +NQN C3 N1 SINGLE n 1.392 0.0200 1.392 0.0200 +NQN C5 N1 SINGLE n 1.403 0.0148 1.403 0.0148 +NQN C5 C6 SINGLE y 1.407 0.0160 1.407 0.0160 +NQN C5 C10 DOUBLE y 1.378 0.0100 1.378 0.0100 +NQN C6 C7 DOUBLE y 1.382 0.0100 1.382 0.0100 +NQN C10 C9 SINGLE y 1.380 0.0100 1.380 0.0100 +NQN C7 C8 SINGLE y 1.388 0.0100 1.388 0.0100 +NQN C15 C16 SINGLE n 1.500 0.0200 1.500 0.0200 +NQN C14 C15 SINGLE n 1.521 0.0200 1.521 0.0200 +NQN C13 C14 SINGLE n 1.516 0.0100 1.516 0.0100 +NQN C15 O1 SINGLE n 1.410 0.0105 1.410 0.0105 +NQN C9 C8 DOUBLE y 1.398 0.0100 1.398 0.0100 +NQN C9 N2 SINGLE y 1.390 0.0100 1.390 0.0100 +NQN N3 C8 SINGLE y 1.390 0.0100 1.390 0.0100 +NQN N2 C13 SINGLE n 1.456 0.0100 1.456 0.0100 +NQN C11 N2 SINGLE y 1.384 0.0113 1.384 0.0113 +NQN C11 N3 SINGLE y 1.373 0.0100 1.373 0.0100 +NQN N3 C12 SINGLE n 1.449 0.0100 1.449 0.0100 +NQN C11 O DOUBLE n 1.221 0.0100 1.221 0.0100 +NQN C4 H1 SINGLE n 1.085 0.0150 0.939 0.0137 +NQN C10 H2 SINGLE n 1.085 0.0150 0.944 0.0119 +NQN C6 H3 SINGLE n 1.085 0.0150 0.941 0.0200 +NQN C7 H4 SINGLE n 1.085 0.0150 0.937 0.0105 +NQN N1 H5 SINGLE n 1.013 0.0120 0.870 0.0200 +NQN C H6 SINGLE n 1.085 0.0150 0.944 0.0118 +NQN C13 H7 SINGLE n 1.092 0.0100 0.979 0.0105 +NQN C13 H8 SINGLE n 1.092 0.0100 0.979 0.0105 +NQN C14 H9 SINGLE n 1.092 0.0100 0.990 0.0100 +NQN C14 H10 SINGLE n 1.092 0.0100 0.990 0.0100 +NQN C15 H11 SINGLE n 1.092 0.0100 0.992 0.0100 +NQN O1 H12 SINGLE n 0.972 0.0180 0.864 0.0200 +NQN C16 H13 SINGLE n 1.092 0.0100 0.972 0.0156 +NQN C16 H14 SINGLE n 1.092 0.0100 0.972 0.0156 +NQN C16 H15 SINGLE n 1.092 0.0100 0.972 0.0156 +NQN C12 H16 SINGLE n 1.092 0.0100 0.969 0.0168 +NQN C12 H17 SINGLE n 1.092 0.0100 0.969 0.0168 +NQN C12 H18 SINGLE n 1.092 0.0100 0.969 0.0168 loop_ _chem_comp_angle.comp_id @@ -128,84 +178,84 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NQN C1 C2 C17 118.710 3.00 -NQN C1 C2 C3 119.907 1.75 -NQN C17 C2 C3 121.383 2.08 -NQN C2 C3 C4 119.102 1.58 -NQN C2 C3 N1 118.850 2.76 -NQN C4 C3 N1 122.049 2.70 -NQN C C4 C3 119.576 1.50 -NQN C C4 H1 120.428 1.50 -NQN C3 C4 H1 119.995 1.50 -NQN N1 C5 C6 119.027 2.70 -NQN N1 C5 C10 118.880 2.92 -NQN C6 C5 C10 122.093 2.27 -NQN C5 C10 C9 116.897 1.50 -NQN C5 C10 H2 120.992 1.50 -NQN C9 C10 H2 122.111 1.50 -NQN N2 C11 N3 107.332 1.50 -NQN N2 C11 O 126.377 1.50 -NQN N3 C11 O 126.290 1.50 -NQN C5 C6 C7 120.673 1.50 -NQN C5 C6 H3 119.804 1.50 -NQN C7 C6 H3 119.523 1.50 -NQN C6 C7 C8 117.670 1.50 -NQN C6 C7 H4 121.037 1.50 -NQN C8 C7 H4 121.293 1.50 -NQN C3 N1 C5 126.630 2.45 -NQN C3 N1 H5 116.643 2.14 -NQN C5 N1 H5 116.726 2.39 -NQN CL C1 N 116.999 1.50 -NQN CL C1 C2 121.422 1.50 -NQN N C1 C2 121.579 1.50 -NQN C1 N C 117.231 1.50 -NQN C2 C17 N4 177.968 1.50 -NQN N C C4 122.605 1.50 -NQN N C H6 118.846 1.50 -NQN C4 C H6 118.549 1.50 -NQN C10 C9 C8 121.094 1.50 -NQN C10 C9 N2 131.101 1.50 -NQN C8 C9 N2 107.805 1.50 -NQN C9 N2 C13 124.544 1.50 -NQN C9 N2 C11 109.415 1.50 -NQN C13 N2 C11 120.342 1.76 -NQN C14 C13 N2 112.729 1.50 -NQN C14 C13 H7 109.073 1.50 -NQN C14 C13 H8 109.073 1.50 -NQN N2 C13 H7 108.458 1.53 -NQN N2 C13 H8 108.458 1.53 -NQN H7 C13 H8 107.797 1.50 -NQN C15 C14 C13 113.897 1.95 -NQN C15 C14 H9 108.468 1.50 -NQN C15 C14 H10 108.468 1.50 -NQN C13 C14 H9 108.995 1.50 -NQN C13 C14 H10 108.995 1.50 -NQN H9 C14 H10 107.715 1.50 -NQN C16 C15 C14 113.468 3.00 -NQN C16 C15 O1 109.534 2.02 -NQN C16 C15 H11 108.620 2.54 -NQN C14 C15 O1 109.024 2.32 -NQN C14 C15 H11 108.603 1.50 -NQN O1 C15 H11 107.545 2.92 -NQN C15 O1 H12 109.880 2.07 -NQN C15 C16 H13 109.852 1.50 -NQN C15 C16 H14 109.852 1.50 -NQN C15 C16 H15 109.852 1.50 +NQN C1 C2 C17 121.864 1.50 +NQN C1 C2 C3 119.434 2.77 +NQN C17 C2 C3 118.702 3.00 +NQN C2 C3 C4 118.431 2.44 +NQN C2 C3 N1 120.298 1.50 +NQN C4 C3 N1 121.272 3.00 +NQN C C4 C3 119.573 1.51 +NQN C C4 H1 120.480 1.50 +NQN C3 C4 H1 119.947 1.50 +NQN N1 C5 C6 118.903 3.00 +NQN N1 C5 C10 118.784 3.00 +NQN C6 C5 C10 122.313 3.00 +NQN C5 C10 C9 116.853 1.50 +NQN C5 C10 H2 121.074 1.50 +NQN C9 C10 H2 122.073 1.50 +NQN N2 C11 N3 106.594 1.50 +NQN N2 C11 O 126.586 1.50 +NQN N3 C11 O 126.820 1.50 +NQN C5 C6 C7 120.508 1.50 +NQN C5 C6 H3 119.873 1.50 +NQN C7 C6 H3 119.620 1.50 +NQN C6 C7 C8 117.715 1.50 +NQN C6 C7 H4 120.987 1.50 +NQN C8 C7 H4 121.298 1.50 +NQN C3 N1 C5 126.524 3.00 +NQN C3 N1 H5 116.754 3.00 +NQN C5 N1 H5 116.722 3.00 +NQN CL C1 N 116.344 1.50 +NQN CL C1 C2 120.708 1.50 +NQN N C1 C2 122.947 1.50 +NQN C1 N C 117.246 1.52 +NQN C2 C17 N4 180.000 3.00 +NQN N C C4 122.369 1.50 +NQN N C H6 118.968 1.50 +NQN C4 C H6 118.663 1.50 +NQN C10 C9 C8 121.000 1.50 +NQN C10 C9 N2 132.213 1.50 +NQN C8 C9 N2 106.787 1.50 +NQN C9 N2 C13 127.526 1.50 +NQN C9 N2 C11 109.669 1.50 +NQN C13 N2 C11 122.805 2.10 +NQN C14 C13 N2 112.811 1.74 +NQN C14 C13 H7 108.679 1.50 +NQN C14 C13 H8 108.679 1.50 +NQN N2 C13 H7 108.757 1.50 +NQN N2 C13 H8 108.757 1.50 +NQN H7 C13 H8 107.828 1.50 +NQN C15 C14 C13 114.228 3.00 +NQN C15 C14 H9 108.489 1.50 +NQN C15 C14 H10 108.489 1.50 +NQN C13 C14 H9 106.459 2.10 +NQN C13 C14 H10 106.459 2.10 +NQN H9 C14 H10 107.693 2.03 +NQN C16 C15 C14 113.391 3.00 +NQN C16 C15 O1 109.405 3.00 +NQN C16 C15 H11 108.658 3.00 +NQN C14 C15 O1 109.120 3.00 +NQN C14 C15 H11 108.640 2.13 +NQN O1 C15 H11 107.912 3.00 +NQN C15 O1 H12 109.742 3.00 +NQN C15 C16 H13 109.723 1.50 +NQN C15 C16 H14 109.723 1.50 +NQN C15 C16 H15 109.723 1.50 NQN H13 C16 H14 109.425 1.50 NQN H13 C16 H15 109.425 1.50 NQN H14 C16 H15 109.425 1.50 -NQN C8 N3 C11 109.313 1.50 -NQN C8 N3 C12 124.549 1.50 -NQN C11 N3 C12 123.481 2.04 -NQN N3 C12 H16 109.468 1.50 -NQN N3 C12 H17 109.468 1.50 -NQN N3 C12 H18 109.468 1.50 -NQN H16 C12 H17 109.427 1.50 -NQN H16 C12 H18 109.427 1.50 -NQN H17 C12 H18 109.427 1.50 -NQN C7 C8 C9 121.574 1.50 -NQN C7 C8 N3 131.067 1.50 -NQN C9 C8 N3 107.360 1.50 +NQN C8 N3 C11 109.945 1.50 +NQN C8 N3 C12 126.043 1.50 +NQN C11 N3 C12 124.012 1.50 +NQN N3 C12 H16 109.532 1.50 +NQN N3 C12 H17 109.532 1.50 +NQN N3 C12 H18 109.532 1.50 +NQN H16 C12 H17 109.437 2.37 +NQN H16 C12 H18 109.437 2.37 +NQN H17 C12 H18 109.437 2.37 +NQN C7 C8 C9 121.612 1.50 +NQN C7 C8 N3 131.384 1.50 +NQN C9 C8 N3 107.005 1.50 loop_ _chem_comp_tor.comp_id @@ -217,31 +267,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -NQN const_52 C17 C2 C3 N1 0.000 10.0 2 -NQN const_36 CL C1 C2 C17 0.000 10.0 2 -NQN other_tor_1 N4 C17 C2 C1 90.000 10.0 1 -NQN const_38 CL C1 N C 180.000 10.0 2 -NQN const_39 C4 C N C1 0.000 10.0 2 -NQN const_28 C10 C9 N2 C13 0.000 10.0 2 -NQN const_13 C7 C8 C9 C10 0.000 10.0 2 -NQN sp2_sp3_2 C9 N2 C13 C14 -90.000 10.0 6 -NQN sp3_sp3_19 N2 C13 C14 C15 180.000 10.0 3 -NQN sp3_sp3_10 C13 C14 C15 C16 180.000 10.0 3 -NQN sp3_sp3_28 C16 C15 O1 H12 180.000 10.0 3 -NQN sp3_sp3_1 C14 C15 C16 H13 180.000 10.0 3 -NQN const_47 N1 C3 C4 C 180.000 10.0 2 -NQN sp2_sp2_1 C2 C3 N1 C5 180.000 5.0 2 -NQN sp2_sp3_7 C8 N3 C12 H16 150.000 10.0 6 -NQN const_32 C7 C8 N3 C12 0.000 10.0 2 -NQN const_41 N C C4 C3 0.000 10.0 2 -NQN const_54 C9 C10 C5 N1 180.000 10.0 2 -NQN const_sp2_sp2_3 N1 C5 C6 C7 180.000 5.0 2 -NQN sp2_sp2_5 C6 C5 N1 C3 180.000 5.0 2 -NQN const_17 C5 C10 C9 C8 0.000 10.0 2 -NQN const_24 O C11 N2 C13 0.000 10.0 2 -NQN const_60 O C11 N3 C12 0.000 10.0 2 -NQN const_sp2_sp2_5 C5 C6 C7 C8 0.000 5.0 2 -NQN const_sp2_sp2_9 C6 C7 C8 C9 0.000 5.0 2 +NQN const_0 C17 C2 C3 N1 0.000 0.0 1 +NQN const_1 CL C1 C2 C17 0.000 0.0 1 +NQN const_2 CL C1 N C 180.000 0.0 1 +NQN const_3 C4 C N C1 0.000 0.0 1 +NQN const_4 C10 C9 N2 C13 0.000 0.0 1 +NQN const_5 C7 C8 C9 C10 0.000 0.0 1 +NQN sp2_sp3_1 C9 N2 C13 C14 -90.000 20.0 6 +NQN sp3_sp3_1 N2 C13 C14 C15 180.000 10.0 3 +NQN sp3_sp3_2 C13 C14 C15 C16 180.000 10.0 3 +NQN sp3_sp3_3 C16 C15 O1 H12 180.000 10.0 3 +NQN sp3_sp3_4 C14 C15 C16 H13 180.000 10.0 3 +NQN const_6 N1 C3 C4 C 180.000 0.0 1 +NQN sp2_sp2_1 C2 C3 N1 C5 180.000 5.0 2 +NQN sp2_sp3_2 C8 N3 C12 H16 150.000 20.0 6 +NQN const_7 C7 C8 N3 C12 0.000 0.0 1 +NQN const_8 N C C4 C3 0.000 0.0 1 +NQN const_9 C9 C10 C5 N1 180.000 0.0 1 +NQN const_10 N1 C5 C6 C7 180.000 0.0 1 +NQN sp2_sp2_2 C6 C5 N1 C3 180.000 5.0 2 +NQN const_11 C5 C10 C9 C8 0.000 0.0 1 +NQN const_12 O C11 N2 C13 0.000 0.0 1 +NQN const_13 O C11 N3 C12 0.000 0.0 1 +NQN const_14 C5 C6 C7 C8 0.000 0.0 1 +NQN const_15 C6 C7 C8 C9 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -258,37 +307,66 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -NQN plan-1 C10 0.020 -NQN plan-1 C11 0.020 -NQN plan-1 C12 0.020 -NQN plan-1 C13 0.020 -NQN plan-1 C5 0.020 -NQN plan-1 C6 0.020 -NQN plan-1 C7 0.020 -NQN plan-1 C8 0.020 -NQN plan-1 C9 0.020 -NQN plan-1 H2 0.020 -NQN plan-1 H3 0.020 -NQN plan-1 H4 0.020 -NQN plan-1 N1 0.020 -NQN plan-1 N2 0.020 -NQN plan-1 N3 0.020 -NQN plan-1 O 0.020 -NQN plan-2 C 0.020 -NQN plan-2 C1 0.020 -NQN plan-2 C17 0.020 -NQN plan-2 C2 0.020 -NQN plan-2 C3 0.020 -NQN plan-2 C4 0.020 -NQN plan-2 CL 0.020 -NQN plan-2 H1 0.020 -NQN plan-2 H6 0.020 -NQN plan-2 N 0.020 -NQN plan-2 N1 0.020 -NQN plan-3 C3 0.020 -NQN plan-3 C5 0.020 -NQN plan-3 H5 0.020 -NQN plan-3 N1 0.020 +NQN plan-1 C 0.020 +NQN plan-1 C1 0.020 +NQN plan-1 C17 0.020 +NQN plan-1 C2 0.020 +NQN plan-1 C3 0.020 +NQN plan-1 C4 0.020 +NQN plan-1 CL 0.020 +NQN plan-1 H1 0.020 +NQN plan-1 H6 0.020 +NQN plan-1 N 0.020 +NQN plan-1 N1 0.020 +NQN plan-2 C10 0.020 +NQN plan-2 C11 0.020 +NQN plan-2 C12 0.020 +NQN plan-2 C13 0.020 +NQN plan-2 C7 0.020 +NQN plan-2 C8 0.020 +NQN plan-2 C9 0.020 +NQN plan-2 N2 0.020 +NQN plan-2 N3 0.020 +NQN plan-2 O 0.020 +NQN plan-3 C10 0.020 +NQN plan-3 C5 0.020 +NQN plan-3 C6 0.020 +NQN plan-3 C7 0.020 +NQN plan-3 C8 0.020 +NQN plan-3 C9 0.020 +NQN plan-3 H2 0.020 +NQN plan-3 H3 0.020 +NQN plan-3 H4 0.020 +NQN plan-3 N1 0.020 +NQN plan-3 N2 0.020 +NQN plan-3 N3 0.020 +NQN plan-4 C3 0.020 +NQN plan-4 C5 0.020 +NQN plan-4 H5 0.020 +NQN plan-4 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +NQN ring-1 C2 YES +NQN ring-1 C3 YES +NQN ring-1 C4 YES +NQN ring-1 C1 YES +NQN ring-1 N YES +NQN ring-1 C YES +NQN ring-2 C11 YES +NQN ring-2 C9 YES +NQN ring-2 N2 YES +NQN ring-2 N3 YES +NQN ring-2 C8 YES +NQN ring-3 C5 YES +NQN ring-3 C10 YES +NQN ring-3 C6 YES +NQN ring-3 C7 YES +NQN ring-3 C9 YES +NQN ring-3 C8 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -296,19 +374,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -NQN InChI InChI 1.03 InChI=1S/C18H18ClN5O2/c1-11(25)6-8-24-16-9-12(3-4-15(16)23(2)18(24)26)22-14-5-7-21-17(19)13(14)10-20/h3-5,7,9,11,25H,6,8H2,1-2H3,(H,21,22)/t11-/m1/s1 -NQN InChIKey InChI 1.03 YEBUIPXITBJLFQ-LLVKDONJSA-N -NQN SMILES_CANONICAL CACTVS 3.385 C[C@@H](O)CCN1C(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12 -NQN SMILES CACTVS 3.385 C[CH](O)CCN1C(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12 -NQN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@H](CCN1c2cc(ccc2N(C1=O)C)Nc3ccnc(c3C#N)Cl)O -NQN SMILES "OpenEye OEToolkits" 2.0.7 CC(CCN1c2cc(ccc2N(C1=O)C)Nc3ccnc(c3C#N)Cl)O +NQN InChI InChI 1.03 "InChI=1S/C18H18ClN5O2/c1-11(25)6-8-24-16-9-12(3-4-15(16)23(2)18(24)26)22-14-5-7-21-17(19)13(14)10-20/h3-5,7,9,11,25H,6,8H2,1-2H3,(H,21,22)/t11-/m1/s1" +NQN InChIKey InChI 1.03 YEBUIPXITBJLFQ-LLVKDONJSA-N +NQN SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)CCN1C(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12" +NQN SMILES CACTVS 3.385 "C[CH](O)CCN1C(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12" +NQN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](CCN1c2cc(ccc2N(C1=O)C)Nc3ccnc(c3C#N)Cl)O" +NQN SMILES "OpenEye OEToolkits" 2.0.7 "CC(CCN1c2cc(ccc2N(C1=O)C)Nc3ccnc(c3C#N)Cl)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -NQN acedrg 243 "dictionary generator" -NQN acedrg_database 11 "data source" -NQN rdkit 2017.03.2 "Chemoinformatics tool" -NQN refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NQN acedrg 326 "dictionary generator" +NQN acedrg_database 12 "data source" +NQN rdkit 2023.03.3 "Chemoinformatics tool" +NQN servalcat 0.4.120 'optimization tool' diff --git a/n/NQQ.cif b/n/NQQ.cif index e3ab3041e..7dc86300e 100644 --- a/n/NQQ.cif +++ b/n/NQQ.cif @@ -7,125 +7,178 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NQQ NQQ 2-chloranyl-4-[[1-methyl-3-(3-methyl-3-oxidanyl-butyl)-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile NON-POLYMER 47 27 . +NQQ NQQ "2-chloranyl-4-[[1-methyl-3-(3-methyl-3-oxidanyl-butyl)-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile" NON-POLYMER 47 27 . data_comp_NQQ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NQQ CL CL CL 0 4.411 66.266 177.588 -NQQ C6 C CH3 0 12.559 72.726 183.891 -NQQ C5 C CH3 0 10.065 72.945 184.209 -NQQ C8 C CR56 0 9.543 66.669 184.900 -NQQ C4 C CT 0 11.348 72.301 184.716 -NQQ N3 N NRD6 0 7.023 66.222 177.861 -NQQ C2 C CH2 0 10.147 70.206 185.654 -NQQ N1 N NT 0 10.057 68.747 185.565 -NQQ N4 N NSP 0 3.589 67.713 180.861 -NQQ C17 C CSP 0 4.592 67.426 180.377 -NQQ C16 C CR6 0 5.861 67.096 179.777 -NQQ C15 C CR6 0 5.877 66.550 178.476 -NQQ C14 C CR16 0 8.183 66.422 178.507 -NQQ C13 C CR16 0 8.260 66.950 179.772 -NQQ C12 C CR6 0 7.092 67.300 180.442 -NQQ N2 N NH1 0 7.133 67.838 181.724 -NQQ C11 C CR6 0 7.946 67.437 182.801 -NQQ C10 C CR16 0 8.148 66.076 183.077 -NQQ C9 C CR16 0 8.951 65.681 184.134 -NQQ N N NT 0 10.384 66.596 186.004 -NQQ C C CH3 0 10.851 65.359 186.628 -NQQ C18 C CR16 0 8.543 68.435 183.572 -NQQ C7 C CR56 0 9.342 68.026 184.623 -NQQ C1 C CR5 0 10.712 67.877 186.422 -NQQ O O O 0 11.430 68.175 187.362 -NQQ C3 C CH2 0 11.223 70.772 184.744 -NQQ O1 O OH1 0 11.539 72.772 186.065 -NQQ H1 H H 0 12.864 71.975 183.354 -NQQ H2 H H 0 13.275 73.008 184.484 -NQQ H3 H H 0 12.319 73.462 183.304 -NQQ H4 H H 0 9.749 72.460 183.428 -NQQ H5 H H 0 10.234 73.872 183.973 -NQQ H6 H H 0 9.390 72.908 184.909 -NQQ H7 H H 0 10.336 70.457 186.580 -NQQ H8 H H 0 9.279 70.583 185.411 -NQQ H9 H H 0 8.989 66.190 178.070 -NQQ H10 H H 0 9.095 67.073 180.185 -NQQ H11 H H 0 6.612 68.518 181.877 -NQQ H12 H H 0 7.736 65.425 182.543 -NQQ H13 H H 0 9.087 64.776 184.321 -NQQ H14 H H 0 11.677 65.526 187.103 -NQQ H15 H H 0 11.003 64.691 185.944 -NQQ H16 H H 0 10.181 65.037 187.248 -NQQ H17 H H 0 8.402 69.339 183.378 -NQQ H18 H H 0 12.091 70.404 185.017 -NQQ H19 H H 0 11.051 70.468 183.827 -NQQ H20 H H 0 12.171 72.345 186.439 +NQQ CL CL1 CL CL 0 8.079 -0.516 -0.038 +NQQ C6 C1 C CH3 0 -4.307 -2.581 -2.210 +NQQ C5 C2 C CH3 0 -3.019 -3.860 -0.450 +NQQ C8 C3 C CR56 0 -0.619 2.275 0.970 +NQQ C4 C4 C CT 0 -3.018 -2.625 -1.371 +NQQ N3 N1 N N20 0 6.594 -0.315 2.084 +NQQ C2 C5 C CH2 0 -2.375 -0.027 -1.279 +NQQ N1 N2 N NH0 0 -1.893 0.990 -0.351 +NQQ N4 N3 N NSP 0 5.474 0.033 -2.548 +NQQ C17 C6 C CSP 0 5.441 -0.010 -1.407 +NQQ C16 C7 C CR6 0 5.399 -0.063 0.029 +NQQ C15 C8 C CR6 0 6.564 -0.272 0.765 +NQQ C14 C9 C CR16 0 5.445 -0.131 2.743 +NQQ C13 C10 C CR16 0 4.253 0.089 2.114 +NQQ C12 C11 C CR6 0 4.198 0.188 0.722 +NQQ N2 N4 N NH1 0 2.972 0.367 0.022 +NQQ C11 C12 C CR6 0 1.763 1.042 0.341 +NQQ C10 C13 C CR16 0 1.726 2.107 1.269 +NQQ C9 C14 C CR16 0 0.539 2.742 1.575 +NQQ N N5 N NH0 0 -1.946 2.682 1.072 +NQQ C C15 C CH3 0 -2.456 3.762 1.897 +NQQ C18 C16 C CR16 0 0.604 0.573 -0.247 +NQQ C7 C17 C CR56 0 -0.584 1.204 0.071 +NQQ C1 C18 C CR5 0 -2.736 1.895 0.270 +NQQ O O1 O O 0 -3.946 1.979 0.127 +NQQ C3 C19 C CH2 0 -2.775 -1.319 -0.562 +NQQ O1 O2 O OH1 0 -2.009 -2.834 -2.324 +NQQ H1 H1 H H 0 -4.397 -3.410 -2.719 +NQQ H2 H2 H H 0 -4.268 -1.832 -2.832 +NQQ H3 H3 H H 0 -5.079 -2.473 -1.623 +NQQ H4 H4 H H 0 -3.762 -3.803 0.181 +NQQ H5 H5 H H 0 -2.179 -3.900 0.045 +NQQ H6 H6 H H 0 -3.109 -4.671 -0.985 +NQQ H7 H7 H H 0 -3.147 0.324 -1.768 +NQQ H8 H8 H H 0 -1.671 -0.222 -1.930 +NQQ H9 H9 H H 0 5.455 -0.159 3.687 +NQQ H10 H10 H H 0 3.473 0.218 2.620 +NQQ H11 H11 H H 0 2.948 -0.032 -0.751 +NQQ H12 H12 H H 0 2.525 2.413 1.660 +NQQ H13 H13 H H 0 0.521 3.458 2.180 +NQQ H14 H14 H H 0 -3.258 4.130 1.496 +NQQ H15 H15 H H 0 -1.791 4.461 1.968 +NQQ H16 H16 H H 0 -2.664 3.423 2.781 +NQQ H17 H17 H H 0 0.633 -0.150 -0.854 +NQQ H18 H18 H H 0 -2.078 -1.510 0.102 +NQQ H19 H19 H H 0 -3.588 -1.136 -0.045 +NQQ H20 H20 H H 0 -1.226 -2.829 -2.004 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NQQ CL Cl(C[6a]C[6a]N[6a]) +NQQ C6 C(CCCO)(H)3 +NQQ C5 C(CCCO)(H)3 +NQQ C8 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|O<1>,2|H<1>} +NQQ C4 C(CCHH)(CH3)2(OH) +NQQ N3 N[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +NQQ C2 C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2 +NQQ N1 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|C<4>,1|H<1>,2|C<3>} +NQQ N4 N(CC[6a]) +NQQ C17 C(C[6a]C[6a]2)(N) +NQQ C16 C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]N)(CN){1|C<3>,1|H<1>} +NQQ C15 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(Cl){1|C<3>,1|H<1>,1|N<3>} +NQQ C14 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|Cl<1>,1|C<3>,1|N<3>} +NQQ C13 C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(H){1|C<2>,1|C<3>} +NQQ C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[6a]H){1|Cl<1>,1|H<1>,1|N<2>} +NQQ N2 N(C[6a]C[6a]2)2(H) +NQQ C11 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(NC[6a]H){1|C<3>,1|H<1>,1|N<3>} +NQQ C10 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +NQQ C9 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>,2|N<3>} +NQQ N N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3){1|C<4>,1|H<1>,2|C<3>} +NQQ C C(N[5a]C[5a,6a]C[5a])(H)3 +NQQ C18 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]N)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +NQQ C7 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>} +NQQ C1 C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>} +NQQ O O(C[5a]N[5a]2) +NQQ C3 C(CN[5a]HH)(CCCO)(H)2 +NQQ O1 O(CC3)(H) +NQQ H1 H(CCHH) +NQQ H2 H(CCHH) +NQQ H3 H(CCHH) +NQQ H4 H(CCHH) +NQQ H5 H(CCHH) +NQQ H6 H(CCHH) +NQQ H7 H(CN[5a]CH) +NQQ H8 H(CN[5a]CH) +NQQ H9 H(C[6a]C[6a]N[6a]) +NQQ H10 H(C[6a]C[6a]2) +NQQ H11 H(NC[6a]2) +NQQ H12 H(C[6a]C[6a]2) +NQQ H13 H(C[6a]C[5a,6a]C[6a]) +NQQ H14 H(CN[5a]HH) +NQQ H15 H(CN[5a]HH) +NQQ H16 H(CN[5a]HH) +NQQ H17 H(C[6a]C[5a,6a]C[6a]) +NQQ H18 H(CCCH) +NQQ H19 H(CCCH) +NQQ H20 H(OC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NQQ CL C15 SINGLE n 1.736 0.0129 1.736 0.0129 -NQQ N3 C15 DOUBLE y 1.334 0.0126 1.334 0.0126 -NQQ N3 C14 SINGLE y 1.337 0.0100 1.337 0.0100 -NQQ C16 C15 SINGLE y 1.400 0.0159 1.400 0.0159 -NQQ C14 C13 DOUBLE y 1.369 0.0100 1.369 0.0100 -NQQ C17 C16 SINGLE n 1.440 0.0102 1.440 0.0102 -NQQ C16 C12 DOUBLE y 1.410 0.0100 1.410 0.0100 -NQQ N4 C17 TRIPLE n 1.149 0.0200 1.149 0.0200 -NQQ C13 C12 SINGLE y 1.385 0.0135 1.385 0.0135 -NQQ C12 N2 SINGLE n 1.381 0.0175 1.381 0.0175 -NQQ N2 C11 SINGLE n 1.400 0.0200 1.400 0.0200 -NQQ C11 C10 DOUBLE y 1.395 0.0130 1.395 0.0130 -NQQ C11 C18 SINGLE y 1.390 0.0111 1.390 0.0111 -NQQ C10 C9 SINGLE y 1.381 0.0100 1.381 0.0100 -NQQ C18 C7 DOUBLE y 1.379 0.0100 1.379 0.0100 -NQQ C6 C4 SINGLE n 1.520 0.0101 1.520 0.0101 -NQQ C5 C4 SINGLE n 1.520 0.0101 1.520 0.0101 -NQQ C8 C9 DOUBLE y 1.380 0.0100 1.380 0.0100 -NQQ C4 C3 SINGLE n 1.531 0.0100 1.531 0.0100 -NQQ C2 C3 SINGLE n 1.518 0.0100 1.518 0.0100 -NQQ C4 O1 SINGLE n 1.437 0.0141 1.437 0.0141 -NQQ C8 C7 SINGLE y 1.397 0.0100 1.397 0.0100 -NQQ N1 C7 SINGLE y 1.387 0.0128 1.387 0.0128 -NQQ C8 N SINGLE y 1.387 0.0128 1.387 0.0128 -NQQ C2 N1 SINGLE n 1.464 0.0100 1.464 0.0100 -NQQ N1 C1 SINGLE y 1.386 0.0100 1.386 0.0100 -NQQ N C1 SINGLE y 1.386 0.0100 1.386 0.0100 -NQQ N C SINGLE n 1.461 0.0100 1.461 0.0100 -NQQ C1 O DOUBLE n 1.219 0.0100 1.219 0.0100 -NQQ C6 H1 SINGLE n 1.089 0.0100 0.972 0.0148 -NQQ C6 H2 SINGLE n 1.089 0.0100 0.972 0.0148 -NQQ C6 H3 SINGLE n 1.089 0.0100 0.972 0.0148 -NQQ C5 H4 SINGLE n 1.089 0.0100 0.972 0.0148 -NQQ C5 H5 SINGLE n 1.089 0.0100 0.972 0.0148 -NQQ C5 H6 SINGLE n 1.089 0.0100 0.972 0.0148 -NQQ C2 H7 SINGLE n 1.089 0.0100 0.978 0.0180 -NQQ C2 H8 SINGLE n 1.089 0.0100 0.978 0.0180 -NQQ C14 H9 SINGLE n 1.082 0.0130 0.946 0.0103 -NQQ C13 H10 SINGLE n 1.082 0.0130 0.940 0.0164 -NQQ N2 H11 SINGLE n 1.016 0.0100 0.870 0.0200 -NQQ C10 H12 SINGLE n 1.082 0.0130 0.937 0.0200 -NQQ C9 H13 SINGLE n 1.082 0.0130 0.934 0.0100 -NQQ C H14 SINGLE n 1.089 0.0100 0.968 0.0155 -NQQ C H15 SINGLE n 1.089 0.0100 0.968 0.0155 -NQQ C H16 SINGLE n 1.089 0.0100 0.968 0.0155 -NQQ C18 H17 SINGLE n 1.082 0.0130 0.936 0.0159 -NQQ C3 H18 SINGLE n 1.089 0.0100 0.981 0.0160 -NQQ C3 H19 SINGLE n 1.089 0.0100 0.981 0.0160 -NQQ O1 H20 SINGLE n 0.970 0.0120 0.848 0.0200 +NQQ CL C15 SINGLE n 1.732 0.0108 1.732 0.0108 +NQQ N3 C15 DOUBLE y 1.320 0.0100 1.320 0.0100 +NQQ N3 C14 SINGLE y 1.338 0.0100 1.338 0.0100 +NQQ C16 C15 SINGLE y 1.394 0.0122 1.394 0.0122 +NQQ C14 C13 DOUBLE y 1.366 0.0100 1.366 0.0100 +NQQ C17 C16 SINGLE n 1.436 0.0100 1.436 0.0100 +NQQ C16 C12 DOUBLE y 1.406 0.0100 1.406 0.0100 +NQQ N4 C17 TRIPLE n 1.143 0.0104 1.143 0.0104 +NQQ C13 C12 SINGLE y 1.392 0.0135 1.392 0.0135 +NQQ C12 N2 SINGLE n 1.392 0.0200 1.392 0.0200 +NQQ N2 C11 SINGLE n 1.403 0.0148 1.403 0.0148 +NQQ C11 C10 DOUBLE y 1.407 0.0160 1.407 0.0160 +NQQ C11 C18 SINGLE y 1.378 0.0100 1.378 0.0100 +NQQ C10 C9 SINGLE y 1.382 0.0100 1.382 0.0100 +NQQ C18 C7 DOUBLE y 1.380 0.0100 1.380 0.0100 +NQQ C6 C4 SINGLE n 1.520 0.0158 1.520 0.0158 +NQQ C5 C4 SINGLE n 1.520 0.0158 1.520 0.0158 +NQQ C8 C9 DOUBLE y 1.388 0.0100 1.388 0.0100 +NQQ C4 C3 SINGLE n 1.538 0.0122 1.538 0.0122 +NQQ C2 C3 SINGLE n 1.516 0.0200 1.516 0.0200 +NQQ C4 O1 SINGLE n 1.397 0.0110 1.397 0.0110 +NQQ C8 C7 SINGLE y 1.398 0.0100 1.398 0.0100 +NQQ N1 C7 SINGLE y 1.390 0.0100 1.390 0.0100 +NQQ C8 N SINGLE y 1.390 0.0100 1.390 0.0100 +NQQ C2 N1 SINGLE n 1.456 0.0100 1.456 0.0100 +NQQ N1 C1 SINGLE y 1.384 0.0113 1.384 0.0113 +NQQ N C1 SINGLE y 1.373 0.0100 1.373 0.0100 +NQQ N C SINGLE n 1.449 0.0100 1.449 0.0100 +NQQ C1 O DOUBLE n 1.221 0.0100 1.221 0.0100 +NQQ C6 H1 SINGLE n 1.092 0.0100 0.975 0.0146 +NQQ C6 H2 SINGLE n 1.092 0.0100 0.975 0.0146 +NQQ C6 H3 SINGLE n 1.092 0.0100 0.975 0.0146 +NQQ C5 H4 SINGLE n 1.092 0.0100 0.975 0.0146 +NQQ C5 H5 SINGLE n 1.092 0.0100 0.975 0.0146 +NQQ C5 H6 SINGLE n 1.092 0.0100 0.975 0.0146 +NQQ C2 H7 SINGLE n 1.092 0.0100 0.979 0.0105 +NQQ C2 H8 SINGLE n 1.092 0.0100 0.979 0.0105 +NQQ C14 H9 SINGLE n 1.085 0.0150 0.944 0.0118 +NQQ C13 H10 SINGLE n 1.085 0.0150 0.939 0.0137 +NQQ N2 H11 SINGLE n 1.013 0.0120 0.870 0.0200 +NQQ C10 H12 SINGLE n 1.085 0.0150 0.941 0.0200 +NQQ C9 H13 SINGLE n 1.085 0.0150 0.937 0.0105 +NQQ C H14 SINGLE n 1.092 0.0100 0.969 0.0168 +NQQ C H15 SINGLE n 1.092 0.0100 0.969 0.0168 +NQQ C H16 SINGLE n 1.092 0.0100 0.969 0.0168 +NQQ C18 H17 SINGLE n 1.085 0.0150 0.944 0.0119 +NQQ C3 H18 SINGLE n 1.092 0.0100 0.979 0.0200 +NQQ C3 H19 SINGLE n 1.092 0.0100 0.979 0.0200 +NQQ O1 H20 SINGLE n 0.972 0.0180 0.838 0.0200 loop_ _chem_comp_angle.comp_id @@ -134,90 +187,90 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NQQ C4 C6 H1 109.123 1.50 -NQQ C4 C6 H2 109.123 1.50 -NQQ C4 C6 H3 109.123 1.50 -NQQ H1 C6 H2 109.441 1.50 -NQQ H1 C6 H3 109.441 1.50 -NQQ H2 C6 H3 109.441 1.50 -NQQ C4 C5 H4 109.123 1.50 -NQQ C4 C5 H5 109.123 1.50 -NQQ C4 C5 H6 109.123 1.50 -NQQ H4 C5 H5 109.441 1.50 -NQQ H4 C5 H6 109.441 1.50 -NQQ H5 C5 H6 109.441 1.50 -NQQ C9 C8 C7 121.574 1.50 -NQQ C9 C8 N 131.067 1.50 -NQQ C7 C8 N 107.360 1.50 -NQQ C6 C4 C5 110.915 1.50 -NQQ C6 C4 C3 111.119 1.58 -NQQ C6 C4 O1 107.291 2.44 -NQQ C5 C4 C3 111.119 1.58 -NQQ C5 C4 O1 107.291 2.44 -NQQ C3 C4 O1 107.760 2.12 -NQQ C15 N3 C14 117.231 1.50 -NQQ C3 C2 N1 112.729 1.50 -NQQ C3 C2 H7 109.073 1.50 -NQQ C3 C2 H8 109.073 1.50 -NQQ N1 C2 H7 108.458 1.53 -NQQ N1 C2 H8 108.458 1.53 -NQQ H7 C2 H8 107.797 1.50 -NQQ C7 N1 C2 124.544 1.50 -NQQ C7 N1 C1 109.415 1.50 -NQQ C2 N1 C1 120.342 1.76 -NQQ C16 C17 N4 177.968 1.50 -NQQ C15 C16 C17 118.710 3.00 -NQQ C15 C16 C12 119.907 1.75 -NQQ C17 C16 C12 121.383 2.08 -NQQ CL C15 N3 116.999 1.50 -NQQ CL C15 C16 121.422 1.50 -NQQ N3 C15 C16 121.579 1.50 -NQQ N3 C14 C13 122.605 1.50 -NQQ N3 C14 H9 118.846 1.50 -NQQ C13 C14 H9 118.549 1.50 -NQQ C14 C13 C12 119.576 1.50 -NQQ C14 C13 H10 120.428 1.50 -NQQ C12 C13 H10 119.995 1.50 -NQQ C16 C12 C13 119.102 1.58 -NQQ C16 C12 N2 118.850 2.76 -NQQ C13 C12 N2 122.049 2.70 -NQQ C12 N2 C11 126.630 2.45 -NQQ C12 N2 H11 116.643 2.14 -NQQ C11 N2 H11 116.726 2.39 -NQQ N2 C11 C10 119.027 2.70 -NQQ N2 C11 C18 118.880 2.92 -NQQ C10 C11 C18 122.093 2.27 -NQQ C11 C10 C9 120.673 1.50 -NQQ C11 C10 H12 119.804 1.50 -NQQ C9 C10 H12 119.523 1.50 -NQQ C10 C9 C8 117.670 1.50 -NQQ C10 C9 H13 121.037 1.50 -NQQ C8 C9 H13 121.293 1.50 -NQQ C8 N C1 109.313 1.50 -NQQ C8 N C 124.549 1.50 -NQQ C1 N C 123.481 2.04 -NQQ N C H14 109.468 1.50 -NQQ N C H15 109.468 1.50 -NQQ N C H16 109.468 1.50 -NQQ H14 C H15 109.427 1.50 -NQQ H14 C H16 109.427 1.50 -NQQ H15 C H16 109.427 1.50 -NQQ C11 C18 C7 116.897 1.50 -NQQ C11 C18 H17 120.992 1.50 -NQQ C7 C18 H17 122.111 1.50 -NQQ C18 C7 C8 121.094 1.50 -NQQ C18 C7 N1 131.101 1.50 -NQQ C8 C7 N1 107.805 1.50 -NQQ N1 C1 N 107.332 1.50 -NQQ N1 C1 O 126.377 1.50 -NQQ N C1 O 126.290 1.50 -NQQ C4 C3 C2 111.094 2.85 -NQQ C4 C3 H18 108.201 1.50 -NQQ C4 C3 H19 108.201 1.50 -NQQ C2 C3 H18 108.995 1.50 -NQQ C2 C3 H19 108.995 1.50 -NQQ H18 C3 H19 107.715 1.50 -NQQ C4 O1 H20 109.561 1.92 +NQQ C4 C6 H1 109.449 1.50 +NQQ C4 C6 H2 109.449 1.50 +NQQ C4 C6 H3 109.449 1.50 +NQQ H1 C6 H2 109.423 1.92 +NQQ H1 C6 H3 109.423 1.92 +NQQ H2 C6 H3 109.423 1.92 +NQQ C4 C5 H4 109.449 1.50 +NQQ C4 C5 H5 109.449 1.50 +NQQ C4 C5 H6 109.449 1.50 +NQQ H4 C5 H5 109.423 1.92 +NQQ H4 C5 H6 109.423 1.92 +NQQ H5 C5 H6 109.423 1.92 +NQQ C9 C8 C7 121.612 1.50 +NQQ C9 C8 N 131.384 1.50 +NQQ C7 C8 N 107.005 1.50 +NQQ C6 C4 C5 110.471 1.50 +NQQ C6 C4 C3 111.197 2.43 +NQQ C6 C4 O1 107.674 3.00 +NQQ C5 C4 C3 111.197 2.43 +NQQ C5 C4 O1 107.674 3.00 +NQQ C3 C4 O1 107.503 3.00 +NQQ C15 N3 C14 117.246 1.52 +NQQ C3 C2 N1 112.811 1.74 +NQQ C3 C2 H7 109.107 1.50 +NQQ C3 C2 H8 109.107 1.50 +NQQ N1 C2 H7 108.757 1.50 +NQQ N1 C2 H8 108.757 1.50 +NQQ H7 C2 H8 107.828 1.50 +NQQ C7 N1 C2 127.526 1.50 +NQQ C7 N1 C1 109.669 1.50 +NQQ C2 N1 C1 122.805 2.10 +NQQ C16 C17 N4 180.000 3.00 +NQQ C15 C16 C17 121.864 1.50 +NQQ C15 C16 C12 119.434 2.77 +NQQ C17 C16 C12 118.702 3.00 +NQQ CL C15 N3 116.344 1.50 +NQQ CL C15 C16 120.708 1.50 +NQQ N3 C15 C16 122.947 1.50 +NQQ N3 C14 C13 122.369 1.50 +NQQ N3 C14 H9 118.968 1.50 +NQQ C13 C14 H9 118.663 1.50 +NQQ C14 C13 C12 119.573 1.51 +NQQ C14 C13 H10 120.480 1.50 +NQQ C12 C13 H10 119.947 1.50 +NQQ C16 C12 C13 118.431 2.44 +NQQ C16 C12 N2 120.298 1.50 +NQQ C13 C12 N2 121.272 3.00 +NQQ C12 N2 C11 126.524 3.00 +NQQ C12 N2 H11 116.754 3.00 +NQQ C11 N2 H11 116.722 3.00 +NQQ N2 C11 C10 118.903 3.00 +NQQ N2 C11 C18 118.784 3.00 +NQQ C10 C11 C18 122.313 3.00 +NQQ C11 C10 C9 120.508 1.50 +NQQ C11 C10 H12 119.873 1.50 +NQQ C9 C10 H12 119.620 1.50 +NQQ C10 C9 C8 117.715 1.50 +NQQ C10 C9 H13 120.987 1.50 +NQQ C8 C9 H13 121.298 1.50 +NQQ C8 N C1 109.945 1.50 +NQQ C8 N C 126.043 1.50 +NQQ C1 N C 124.012 1.50 +NQQ N C H14 109.532 1.50 +NQQ N C H15 109.532 1.50 +NQQ N C H16 109.532 1.50 +NQQ H14 C H15 109.437 2.37 +NQQ H14 C H16 109.437 2.37 +NQQ H15 C H16 109.437 2.37 +NQQ C11 C18 C7 116.853 1.50 +NQQ C11 C18 H17 121.074 1.50 +NQQ C7 C18 H17 122.073 1.50 +NQQ C18 C7 C8 121.000 1.50 +NQQ C18 C7 N1 132.213 1.50 +NQQ C8 C7 N1 106.787 1.50 +NQQ N1 C1 N 106.594 1.50 +NQQ N1 C1 O 126.586 1.50 +NQQ N C1 O 126.820 1.50 +NQQ C4 C3 C2 115.737 3.00 +NQQ C4 C3 H18 108.254 1.50 +NQQ C4 C3 H19 108.254 1.50 +NQQ C2 C3 H18 108.998 1.50 +NQQ C2 C3 H19 108.998 1.50 +NQQ H18 C3 H19 107.693 2.03 +NQQ C4 O1 H20 109.171 3.00 loop_ _chem_comp_tor.comp_id @@ -229,32 +282,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -NQQ const_26 CL C15 C16 C17 0.000 10.0 2 -NQQ const_30 N2 C12 C16 C17 0.000 10.0 2 -NQQ const_35 C12 C13 C14 N3 0.000 10.0 2 -NQQ const_33 N2 C12 C13 C14 180.000 10.0 2 -NQQ sp2_sp2_1 C16 C12 N2 C11 180.000 5.0 2 -NQQ sp2_sp2_5 C10 C11 N2 C12 180.000 5.0 2 -NQQ const_10 C9 C10 C11 N2 180.000 10.0 2 -NQQ const_15 N2 C11 C18 C7 180.000 10.0 2 -NQQ const_sp2_sp2_5 C11 C10 C9 C8 0.000 5.0 2 -NQQ sp2_sp3_7 C8 N C H14 150.000 10.0 6 -NQQ const_54 O C1 N C 0.000 10.0 2 -NQQ sp3_sp3_7 C5 C4 C6 H1 -60.000 10.0 3 -NQQ const_17 C11 C18 C7 C8 0.000 10.0 2 -NQQ sp3_sp3_16 C6 C4 C5 H4 -60.000 10.0 3 -NQQ const_sp2_sp2_1 C7 C8 C9 C10 0.000 5.0 2 -NQQ const_60 C9 C8 N C 0.000 10.0 2 -NQQ const_39 C18 C7 C8 C9 0.000 10.0 2 -NQQ sp3_sp3_20 C2 C3 C4 C6 -60.000 10.0 3 -NQQ sp3_sp3_37 C6 C4 O1 H20 180.000 10.0 3 -NQQ const_22 CL C15 N3 C14 180.000 10.0 2 -NQQ const_55 C13 C14 N3 C15 0.000 10.0 2 -NQQ sp3_sp3_28 N1 C2 C3 C4 180.000 10.0 3 -NQQ sp2_sp3_2 C7 N1 C2 C3 -90.000 10.0 6 -NQQ const_46 C18 C7 N1 C2 0.000 10.0 2 -NQQ const_50 O C1 N1 C2 0.000 10.0 2 -NQQ other_tor_1 N4 C17 C16 C15 90.000 10.0 1 +NQQ const_0 CL C15 C16 C17 0.000 0.0 1 +NQQ const_1 N2 C12 C16 C17 0.000 0.0 1 +NQQ const_2 C12 C13 C14 N3 0.000 0.0 1 +NQQ const_3 N2 C12 C13 C14 180.000 0.0 1 +NQQ sp2_sp2_1 C16 C12 N2 C11 180.000 5.0 2 +NQQ sp2_sp2_2 C10 C11 N2 C12 180.000 5.0 2 +NQQ const_4 C9 C10 C11 N2 180.000 0.0 1 +NQQ const_5 N2 C11 C18 C7 180.000 0.0 1 +NQQ const_6 C11 C10 C9 C8 0.000 0.0 1 +NQQ sp2_sp3_1 C8 N C H14 150.000 20.0 6 +NQQ const_7 O C1 N C 0.000 0.0 1 +NQQ sp3_sp3_1 C5 C4 C6 H1 -60.000 10.0 3 +NQQ const_8 C11 C18 C7 C8 0.000 0.0 1 +NQQ sp3_sp3_2 C6 C4 C5 H4 -60.000 10.0 3 +NQQ const_9 C7 C8 C9 C10 0.000 0.0 1 +NQQ const_10 C9 C8 N C 0.000 0.0 1 +NQQ const_11 C18 C7 C8 C9 0.000 0.0 1 +NQQ sp3_sp3_3 C2 C3 C4 C6 -60.000 10.0 3 +NQQ sp3_sp3_4 C6 C4 O1 H20 180.000 10.0 3 +NQQ const_12 CL C15 N3 C14 180.000 0.0 1 +NQQ const_13 C13 C14 N3 C15 0.000 0.0 1 +NQQ sp3_sp3_5 N1 C2 C3 C4 180.000 10.0 3 +NQQ sp2_sp3_2 C7 N1 C2 C3 -90.000 20.0 6 +NQQ const_14 C18 C7 N1 C2 0.000 0.0 1 +NQQ const_15 O C1 N1 C2 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -271,37 +323,66 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -NQQ plan-1 C 0.020 -NQQ plan-1 C1 0.020 -NQQ plan-1 C10 0.020 -NQQ plan-1 C11 0.020 -NQQ plan-1 C18 0.020 -NQQ plan-1 C2 0.020 -NQQ plan-1 C7 0.020 -NQQ plan-1 C8 0.020 -NQQ plan-1 C9 0.020 -NQQ plan-1 H12 0.020 -NQQ plan-1 H13 0.020 -NQQ plan-1 H17 0.020 -NQQ plan-1 N 0.020 -NQQ plan-1 N1 0.020 -NQQ plan-1 N2 0.020 -NQQ plan-1 O 0.020 -NQQ plan-2 C12 0.020 -NQQ plan-2 C13 0.020 -NQQ plan-2 C14 0.020 -NQQ plan-2 C15 0.020 -NQQ plan-2 C16 0.020 -NQQ plan-2 C17 0.020 -NQQ plan-2 CL 0.020 -NQQ plan-2 H10 0.020 -NQQ plan-2 H9 0.020 -NQQ plan-2 N2 0.020 -NQQ plan-2 N3 0.020 -NQQ plan-3 C11 0.020 -NQQ plan-3 C12 0.020 -NQQ plan-3 H11 0.020 -NQQ plan-3 N2 0.020 +NQQ plan-1 C12 0.020 +NQQ plan-1 C13 0.020 +NQQ plan-1 C14 0.020 +NQQ plan-1 C15 0.020 +NQQ plan-1 C16 0.020 +NQQ plan-1 C17 0.020 +NQQ plan-1 CL 0.020 +NQQ plan-1 H10 0.020 +NQQ plan-1 H9 0.020 +NQQ plan-1 N2 0.020 +NQQ plan-1 N3 0.020 +NQQ plan-2 C10 0.020 +NQQ plan-2 C11 0.020 +NQQ plan-2 C18 0.020 +NQQ plan-2 C7 0.020 +NQQ plan-2 C8 0.020 +NQQ plan-2 C9 0.020 +NQQ plan-2 H12 0.020 +NQQ plan-2 H13 0.020 +NQQ plan-2 H17 0.020 +NQQ plan-2 N 0.020 +NQQ plan-2 N1 0.020 +NQQ plan-2 N2 0.020 +NQQ plan-3 C 0.020 +NQQ plan-3 C1 0.020 +NQQ plan-3 C18 0.020 +NQQ plan-3 C2 0.020 +NQQ plan-3 C7 0.020 +NQQ plan-3 C8 0.020 +NQQ plan-3 C9 0.020 +NQQ plan-3 N 0.020 +NQQ plan-3 N1 0.020 +NQQ plan-3 O 0.020 +NQQ plan-4 C11 0.020 +NQQ plan-4 C12 0.020 +NQQ plan-4 H11 0.020 +NQQ plan-4 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +NQQ ring-1 N3 YES +NQQ ring-1 C16 YES +NQQ ring-1 C15 YES +NQQ ring-1 C14 YES +NQQ ring-1 C13 YES +NQQ ring-1 C12 YES +NQQ ring-2 C8 YES +NQQ ring-2 C11 YES +NQQ ring-2 C10 YES +NQQ ring-2 C9 YES +NQQ ring-2 C18 YES +NQQ ring-2 C7 YES +NQQ ring-3 C8 YES +NQQ ring-3 N1 YES +NQQ ring-3 N YES +NQQ ring-3 C7 YES +NQQ ring-3 C1 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -309,19 +390,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -NQQ InChI InChI 1.03 InChI=1S/C19H20ClN5O2/c1-19(2,27)7-9-25-16-10-12(4-5-15(16)24(3)18(25)26)23-14-6-8-22-17(20)13(14)11-21/h4-6,8,10,27H,7,9H2,1-3H3,(H,22,23) -NQQ InChIKey InChI 1.03 MSNMXJGUICGVME-UHFFFAOYSA-N -NQQ SMILES_CANONICAL CACTVS 3.385 CN1C(=O)N(CCC(C)(C)O)c2cc(Nc3ccnc(Cl)c3C#N)ccc12 -NQQ SMILES CACTVS 3.385 CN1C(=O)N(CCC(C)(C)O)c2cc(Nc3ccnc(Cl)c3C#N)ccc12 -NQQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC(C)(CCN1c2cc(ccc2N(C1=O)C)Nc3ccnc(c3C#N)Cl)O -NQQ SMILES "OpenEye OEToolkits" 2.0.7 CC(C)(CCN1c2cc(ccc2N(C1=O)C)Nc3ccnc(c3C#N)Cl)O +NQQ InChI InChI 1.03 "InChI=1S/C19H20ClN5O2/c1-19(2,27)7-9-25-16-10-12(4-5-15(16)24(3)18(25)26)23-14-6-8-22-17(20)13(14)11-21/h4-6,8,10,27H,7,9H2,1-3H3,(H,22,23)" +NQQ InChIKey InChI 1.03 MSNMXJGUICGVME-UHFFFAOYSA-N +NQQ SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)N(CCC(C)(C)O)c2cc(Nc3ccnc(Cl)c3C#N)ccc12" +NQQ SMILES CACTVS 3.385 "CN1C(=O)N(CCC(C)(C)O)c2cc(Nc3ccnc(Cl)c3C#N)ccc12" +NQQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(CCN1c2cc(ccc2N(C1=O)C)Nc3ccnc(c3C#N)Cl)O" +NQQ SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(CCN1c2cc(ccc2N(C1=O)C)Nc3ccnc(c3C#N)Cl)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -NQQ acedrg 243 "dictionary generator" -NQQ acedrg_database 11 "data source" -NQQ rdkit 2017.03.2 "Chemoinformatics tool" -NQQ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NQQ acedrg 326 "dictionary generator" +NQQ acedrg_database 12 "data source" +NQQ rdkit 2023.03.3 "Chemoinformatics tool" +NQQ servalcat 0.4.120 'optimization tool' diff --git a/n/NR8.cif b/n/NR8.cif index 2b915cc7f..9d409816d 100644 --- a/n/NR8.cif +++ b/n/NR8.cif @@ -7,119 +7,169 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NR8 NR8 2-chloranyl-4-[[1-methyl-3-[(2~{S})-2-oxidanylbutyl]-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile NON-POLYMER 44 26 . +NR8 NR8 "2-chloranyl-4-[[1-methyl-3-[(2~{S})-2-oxidanylbutyl]-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile" NON-POLYMER 44 26 . data_comp_NR8 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NR8 C1 C CR16 0 25.369 -9.183 11.611 -NR8 C2 C CR16 0 25.275 -9.758 12.854 -NR8 C3 C CR6 0 26.420 -9.907 13.628 -NR8 C4 C CR6 0 27.648 -9.453 13.093 -NR8 C5 C CSP 0 28.890 -9.561 13.815 -NR8 C6 C CR6 0 25.475 -10.165 15.936 -NR8 C7 C CR16 0 24.954 -11.215 16.692 -NR8 C8 C CR56 0 24.086 -10.885 17.717 -NR8 C9 C CR5 0 22.650 -10.864 19.474 -NR8 C10 C CR56 0 23.747 -9.554 17.984 -NR8 C11 C CR16 0 24.265 -8.514 17.233 -NR8 C12 C CR16 0 25.136 -8.830 16.203 -NR8 C13 C CH3 0 22.259 -8.400 19.676 -NR8 C14 C CH2 0 23.453 -13.128 18.745 -NR8 C15 C CH1 0 22.302 -13.795 18.013 -NR8 C16 C CH2 0 22.220 -15.288 18.261 -NR8 C17 C CH3 0 23.398 -16.090 17.741 -NR8 O O O 0 21.934 -11.231 20.390 -NR8 N3 N NT 0 23.407 -11.668 18.636 -NR8 O1 O OH1 0 22.381 -13.543 16.606 -NR8 N4 N NR5 0 22.867 -9.565 19.061 -NR8 N2 N NH1 0 26.360 -10.483 14.889 -NR8 N N NRD6 0 26.525 -8.747 11.086 -NR8 C C CR6 0 27.651 -8.875 11.806 -NR8 CL CL CL 0 29.113 -8.292 11.072 -NR8 N1 N NSP 0 29.896 -9.669 14.360 -NR8 H1 H H 0 24.578 -9.091 11.100 -NR8 H2 H H 0 24.445 -10.049 13.183 -NR8 H3 H H 0 25.187 -12.102 16.506 -NR8 H4 H H 0 24.037 -7.626 17.413 -NR8 H5 H H 0 25.499 -8.142 15.681 -NR8 H6 H H 0 21.375 -8.628 19.997 -NR8 H7 H H 0 22.190 -7.688 19.024 -NR8 H8 H H 0 22.806 -8.105 20.418 -NR8 H9 H H 0 24.314 -13.446 18.373 -NR8 H10 H H 0 23.422 -13.376 19.703 -NR8 H11 H H 0 21.455 -13.388 18.331 -NR8 H12 H H 0 21.400 -15.624 17.841 -NR8 H13 H H 0 22.141 -15.435 19.227 -NR8 H14 H H 0 23.244 -17.036 17.908 -NR8 H15 H H 0 24.211 -15.813 18.198 -NR8 H16 H H 0 23.499 -15.945 16.785 -NR8 H17 H H 0 23.174 -13.634 16.317 -NR8 H18 H H 0 26.924 -11.126 15.048 +NR8 C1 C1 C CR16 0 5.663 1.312 1.190 +NR8 C2 C2 C CR16 0 4.446 0.888 0.738 +NR8 C3 C3 C CR6 0 3.373 1.780 0.652 +NR8 C4 C4 C CR6 0 3.660 3.128 0.948 +NR8 C5 C5 C CSP 0 2.632 4.129 0.869 +NR8 C6 C6 C CR6 0 1.348 0.189 0.179 +NR8 C7 C7 C CR16 0 0.382 0.003 -0.793 +NR8 C8 C8 C CR56 0 -0.337 -1.178 -0.777 +NR8 C9 C9 C CR5 0 -1.743 -2.919 -1.156 +NR8 C10 C10 C CR56 0 -0.091 -2.161 0.188 +NR8 C11 C11 C CR16 0 0.882 -1.986 1.161 +NR8 C12 C12 C CR16 0 1.607 -0.812 1.142 +NR8 C13 C13 C CH3 0 -1.064 -4.452 0.687 +NR8 C14 C14 C CH2 0 -1.969 -1.004 -2.753 +NR8 C15 C15 C CH1 0 -3.283 -0.261 -2.482 +NR8 C16 C16 C CH2 0 -3.165 0.990 -1.594 +NR8 C17 C17 C CH3 0 -4.261 2.034 -1.739 +NR8 O O1 O O 0 -2.614 -3.621 -1.646 +NR8 N3 N1 N NH0 0 -1.362 -1.660 -1.589 +NR8 O1 O2 O OH1 0 -4.241 -1.126 -1.874 +NR8 N4 N2 N NH0 0 -0.967 -3.213 -0.063 +NR8 N2 N3 N NH1 0 2.095 1.399 0.145 +NR8 N N4 N N20 0 5.916 2.583 1.520 +NR8 C C18 C CR6 0 4.935 3.457 1.408 +NR8 CL CL1 CL CL 0 5.315 5.088 1.848 +NR8 N1 N5 N NSP 0 1.816 4.926 0.805 +NR8 H1 H1 H H 0 6.358 0.677 1.266 +NR8 H2 H2 H H 0 4.316 -0.016 0.524 +NR8 H3 H3 H H 0 0.220 0.669 -1.442 +NR8 H4 H4 H H 0 1.051 -2.643 1.808 +NR8 H5 H5 H H 0 2.265 -0.671 1.797 +NR8 H6 H6 H H 0 -1.962 -4.810 0.616 +NR8 H7 H7 H H 0 -0.866 -4.285 1.621 +NR8 H8 H8 H H 0 -0.432 -5.095 0.334 +NR8 H9 H9 H H 0 -1.322 -0.374 -3.127 +NR8 H10 H10 H H 0 -2.133 -1.684 -3.435 +NR8 H11 H11 H H 0 -3.671 0.008 -3.359 +NR8 H12 H12 H H 0 -3.142 0.701 -0.659 +NR8 H13 H13 H H 0 -2.314 1.434 -1.789 +NR8 H14 H14 H H 0 -4.090 2.774 -1.125 +NR8 H15 H15 H H 0 -5.127 1.634 -1.529 +NR8 H16 H16 H H 0 -4.274 2.371 -2.655 +NR8 H17 H17 H H 0 -4.474 -1.762 -2.415 +NR8 H18 H18 H H 0 1.697 2.033 -0.299 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NR8 C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|Cl<1>,1|C<3>,1|N<3>} +NR8 C2 C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(H){1|C<2>,1|C<3>} +NR8 C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[6a]H){1|Cl<1>,1|H<1>,1|N<2>} +NR8 C4 C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]N)(CN){1|C<3>,1|H<1>} +NR8 C5 C(C[6a]C[6a]2)(N) +NR8 C6 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(NC[6a]H){1|C<3>,1|H<1>,1|N<3>} +NR8 C7 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]N)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +NR8 C8 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>} +NR8 C9 C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>} +NR8 C10 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|O<1>,2|H<1>} +NR8 C11 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>,2|N<3>} +NR8 C12 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +NR8 C13 C(N[5a]C[5a,6a]C[5a])(H)3 +NR8 C14 C(N[5a]C[5a,6a]C[5a])(CCHO)(H)2 +NR8 C15 C(CN[5a]HH)(CCHH)(OH)(H) +NR8 C16 C(CCHO)(CH3)(H)2 +NR8 C17 C(CCHH)(H)3 +NR8 O O(C[5a]N[5a]2) +NR8 N3 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|C<4>,1|H<1>,2|C<3>} +NR8 O1 O(CCCH)(H) +NR8 N4 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3){1|C<4>,1|H<1>,2|C<3>} +NR8 N2 N(C[6a]C[6a]2)2(H) +NR8 N N[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +NR8 C C[6a](C[6a]C[6a]C)(N[6a]C[6a])(Cl){1|C<3>,1|H<1>,1|N<3>} +NR8 CL Cl(C[6a]C[6a]N[6a]) +NR8 N1 N(CC[6a]) +NR8 H1 H(C[6a]C[6a]N[6a]) +NR8 H2 H(C[6a]C[6a]2) +NR8 H3 H(C[6a]C[5a,6a]C[6a]) +NR8 H4 H(C[6a]C[5a,6a]C[6a]) +NR8 H5 H(C[6a]C[6a]2) +NR8 H6 H(CN[5a]HH) +NR8 H7 H(CN[5a]HH) +NR8 H8 H(CN[5a]HH) +NR8 H9 H(CN[5a]CH) +NR8 H10 H(CN[5a]CH) +NR8 H11 H(CCCO) +NR8 H12 H(CCCH) +NR8 H13 H(CCCH) +NR8 H14 H(CCHH) +NR8 H15 H(CCHH) +NR8 H16 H(CCHH) +NR8 H17 H(OC) +NR8 H18 H(NC[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NR8 C CL SINGLE n 1.736 0.0129 1.736 0.0129 -NR8 N C SINGLE y 1.334 0.0126 1.334 0.0126 -NR8 C1 N DOUBLE y 1.337 0.0100 1.337 0.0100 -NR8 C4 C DOUBLE y 1.400 0.0159 1.400 0.0159 -NR8 C1 C2 SINGLE y 1.369 0.0100 1.369 0.0100 -NR8 C4 C5 SINGLE n 1.440 0.0102 1.440 0.0102 -NR8 C3 C4 SINGLE y 1.410 0.0100 1.410 0.0100 -NR8 C5 N1 TRIPLE n 1.149 0.0200 1.149 0.0200 -NR8 C2 C3 DOUBLE y 1.385 0.0135 1.385 0.0135 -NR8 C3 N2 SINGLE n 1.381 0.0175 1.381 0.0175 -NR8 C6 N2 SINGLE n 1.400 0.0200 1.400 0.0200 -NR8 C6 C12 SINGLE y 1.395 0.0130 1.395 0.0130 -NR8 C6 C7 DOUBLE y 1.390 0.0111 1.390 0.0111 -NR8 C15 O1 SINGLE n 1.424 0.0199 1.424 0.0199 -NR8 C11 C12 DOUBLE y 1.381 0.0100 1.381 0.0100 -NR8 C7 C8 SINGLE y 1.379 0.0100 1.379 0.0100 -NR8 C16 C17 SINGLE n 1.511 0.0200 1.511 0.0200 -NR8 C10 C11 SINGLE y 1.380 0.0100 1.380 0.0100 -NR8 C15 C16 SINGLE n 1.506 0.0200 1.506 0.0200 -NR8 C14 C15 SINGLE n 1.512 0.0200 1.512 0.0200 -NR8 C8 C10 DOUBLE y 1.397 0.0100 1.397 0.0100 -NR8 C8 N3 SINGLE y 1.387 0.0128 1.387 0.0128 -NR8 C10 N4 SINGLE y 1.389 0.0100 1.389 0.0100 -NR8 C14 N3 SINGLE n 1.464 0.0101 1.464 0.0101 -NR8 C9 N3 SINGLE y 1.386 0.0100 1.386 0.0100 -NR8 C9 N4 SINGLE y 1.379 0.0100 1.379 0.0100 -NR8 C13 N4 SINGLE n 1.450 0.0100 1.450 0.0100 -NR8 C9 O DOUBLE n 1.219 0.0100 1.219 0.0100 -NR8 C1 H1 SINGLE n 1.082 0.0130 0.946 0.0103 -NR8 C2 H2 SINGLE n 1.082 0.0130 0.940 0.0164 -NR8 C7 H3 SINGLE n 1.082 0.0130 0.936 0.0159 -NR8 C11 H4 SINGLE n 1.082 0.0130 0.934 0.0100 -NR8 C12 H5 SINGLE n 1.082 0.0130 0.937 0.0200 -NR8 C13 H6 SINGLE n 1.089 0.0100 0.968 0.0155 -NR8 C13 H7 SINGLE n 1.089 0.0100 0.968 0.0155 -NR8 C13 H8 SINGLE n 1.089 0.0100 0.968 0.0155 -NR8 C14 H9 SINGLE n 1.089 0.0100 0.990 0.0100 -NR8 C14 H10 SINGLE n 1.089 0.0100 0.990 0.0100 -NR8 C15 H11 SINGLE n 1.089 0.0100 0.992 0.0184 -NR8 C16 H12 SINGLE n 1.089 0.0100 0.981 0.0160 -NR8 C16 H13 SINGLE n 1.089 0.0100 0.981 0.0160 -NR8 C17 H14 SINGLE n 1.089 0.0100 0.973 0.0157 -NR8 C17 H15 SINGLE n 1.089 0.0100 0.973 0.0157 -NR8 C17 H16 SINGLE n 1.089 0.0100 0.973 0.0157 -NR8 O1 H17 SINGLE n 0.970 0.0120 0.848 0.0200 -NR8 N2 H18 SINGLE n 1.016 0.0100 0.870 0.0200 +NR8 C CL SINGLE n 1.732 0.0108 1.732 0.0108 +NR8 N C SINGLE y 1.320 0.0100 1.320 0.0100 +NR8 C1 N DOUBLE y 1.338 0.0100 1.338 0.0100 +NR8 C4 C DOUBLE y 1.394 0.0122 1.394 0.0122 +NR8 C1 C2 SINGLE y 1.366 0.0100 1.366 0.0100 +NR8 C4 C5 SINGLE n 1.436 0.0100 1.436 0.0100 +NR8 C3 C4 SINGLE y 1.406 0.0100 1.406 0.0100 +NR8 C5 N1 TRIPLE n 1.143 0.0104 1.143 0.0104 +NR8 C2 C3 DOUBLE y 1.392 0.0135 1.392 0.0135 +NR8 C3 N2 SINGLE n 1.392 0.0200 1.392 0.0200 +NR8 C6 N2 SINGLE n 1.403 0.0148 1.403 0.0148 +NR8 C6 C12 SINGLE y 1.407 0.0160 1.407 0.0160 +NR8 C6 C7 DOUBLE y 1.378 0.0100 1.378 0.0100 +NR8 C15 O1 SINGLE n 1.423 0.0129 1.423 0.0129 +NR8 C11 C12 DOUBLE y 1.382 0.0100 1.382 0.0100 +NR8 C7 C8 SINGLE y 1.380 0.0100 1.380 0.0100 +NR8 C16 C17 SINGLE n 1.518 0.0129 1.518 0.0129 +NR8 C10 C11 SINGLE y 1.388 0.0100 1.388 0.0100 +NR8 C15 C16 SINGLE n 1.518 0.0200 1.518 0.0200 +NR8 C14 C15 SINGLE n 1.520 0.0161 1.520 0.0161 +NR8 C8 C10 DOUBLE y 1.398 0.0100 1.398 0.0100 +NR8 C8 N3 SINGLE y 1.390 0.0100 1.390 0.0100 +NR8 C10 N4 SINGLE y 1.390 0.0100 1.390 0.0100 +NR8 C14 N3 SINGLE n 1.464 0.0100 1.464 0.0100 +NR8 C9 N3 SINGLE y 1.384 0.0113 1.384 0.0113 +NR8 C9 N4 SINGLE y 1.373 0.0100 1.373 0.0100 +NR8 C13 N4 SINGLE n 1.449 0.0100 1.449 0.0100 +NR8 C9 O DOUBLE n 1.221 0.0100 1.221 0.0100 +NR8 C1 H1 SINGLE n 1.085 0.0150 0.944 0.0118 +NR8 C2 H2 SINGLE n 1.085 0.0150 0.939 0.0137 +NR8 C7 H3 SINGLE n 1.085 0.0150 0.944 0.0119 +NR8 C11 H4 SINGLE n 1.085 0.0150 0.937 0.0105 +NR8 C12 H5 SINGLE n 1.085 0.0150 0.941 0.0200 +NR8 C13 H6 SINGLE n 1.092 0.0100 0.969 0.0168 +NR8 C13 H7 SINGLE n 1.092 0.0100 0.969 0.0168 +NR8 C13 H8 SINGLE n 1.092 0.0100 0.969 0.0168 +NR8 C14 H9 SINGLE n 1.092 0.0100 0.977 0.0126 +NR8 C14 H10 SINGLE n 1.092 0.0100 0.977 0.0126 +NR8 C15 H11 SINGLE n 1.092 0.0100 0.994 0.0200 +NR8 C16 H12 SINGLE n 1.092 0.0100 0.979 0.0127 +NR8 C16 H13 SINGLE n 1.092 0.0100 0.979 0.0127 +NR8 C17 H14 SINGLE n 1.092 0.0100 0.976 0.0140 +NR8 C17 H15 SINGLE n 1.092 0.0100 0.976 0.0140 +NR8 C17 H16 SINGLE n 1.092 0.0100 0.976 0.0140 +NR8 O1 H17 SINGLE n 0.972 0.0180 0.864 0.0200 +NR8 N2 H18 SINGLE n 1.013 0.0120 0.870 0.0200 loop_ _chem_comp_angle.comp_id @@ -128,84 +178,84 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NR8 N C1 C2 122.605 1.50 -NR8 N C1 H1 118.846 1.50 -NR8 C2 C1 H1 118.549 1.50 -NR8 C1 C2 C3 119.576 1.50 -NR8 C1 C2 H2 120.428 1.50 -NR8 C3 C2 H2 119.995 1.50 -NR8 C4 C3 C2 119.102 1.58 -NR8 C4 C3 N2 118.850 2.76 -NR8 C2 C3 N2 122.049 2.70 -NR8 C C4 C5 118.710 3.00 -NR8 C C4 C3 119.907 1.75 -NR8 C5 C4 C3 121.383 2.08 -NR8 C4 C5 N1 177.968 1.50 -NR8 N2 C6 C12 119.027 2.70 -NR8 N2 C6 C7 118.880 2.92 -NR8 C12 C6 C7 122.093 2.27 -NR8 C6 C7 C8 116.897 1.50 -NR8 C6 C7 H3 120.992 1.50 -NR8 C8 C7 H3 122.111 1.50 -NR8 C7 C8 C10 121.094 1.50 -NR8 C7 C8 N3 131.101 1.50 -NR8 C10 C8 N3 107.805 1.50 -NR8 N3 C9 N4 106.820 1.50 -NR8 N3 C9 O 126.613 1.50 -NR8 N4 C9 O 126.567 1.50 -NR8 C11 C10 C8 121.574 1.50 -NR8 C11 C10 N4 131.172 1.50 -NR8 C8 C10 N4 107.255 1.50 -NR8 C12 C11 C10 117.670 1.50 -NR8 C12 C11 H4 121.037 1.50 -NR8 C10 C11 H4 121.293 1.50 -NR8 C6 C12 C11 120.673 1.50 -NR8 C6 C12 H5 119.804 1.50 -NR8 C11 C12 H5 119.523 1.50 -NR8 N4 C13 H6 109.467 1.50 -NR8 N4 C13 H7 109.467 1.50 -NR8 N4 C13 H8 109.467 1.50 -NR8 H6 C13 H7 109.427 1.50 -NR8 H6 C13 H8 109.427 1.50 -NR8 H7 C13 H8 109.427 1.50 -NR8 C15 C14 N3 111.989 1.71 -NR8 C15 C14 H9 109.255 1.50 -NR8 C15 C14 H10 109.255 1.50 -NR8 N3 C14 H9 108.458 1.53 -NR8 N3 C14 H10 108.458 1.53 -NR8 H9 C14 H10 107.991 1.50 -NR8 O1 C15 C16 109.024 2.32 -NR8 O1 C15 C14 109.670 2.62 -NR8 O1 C15 H11 108.183 1.96 -NR8 C16 C15 C14 113.110 1.50 -NR8 C16 C15 H11 108.603 1.50 -NR8 C14 C15 H11 108.989 1.50 -NR8 C17 C16 C15 113.852 1.50 -NR8 C17 C16 H12 108.955 1.50 -NR8 C17 C16 H13 108.955 1.50 -NR8 C15 C16 H12 108.468 1.50 -NR8 C15 C16 H13 108.468 1.50 -NR8 H12 C16 H13 107.797 1.50 -NR8 C16 C17 H14 109.517 1.50 -NR8 C16 C17 H15 109.517 1.50 -NR8 C16 C17 H16 109.517 1.50 -NR8 H14 C17 H15 109.380 1.50 -NR8 H14 C17 H16 109.380 1.50 -NR8 H15 C17 H16 109.380 1.50 -NR8 C8 N3 C14 124.544 1.50 -NR8 C8 N3 C9 109.415 1.50 -NR8 C14 N3 C9 120.342 1.76 -NR8 C15 O1 H17 109.265 3.00 -NR8 C10 N4 C9 110.048 1.50 -NR8 C10 N4 C13 125.896 1.65 -NR8 C9 N4 C13 124.056 1.50 -NR8 C3 N2 C6 126.630 2.45 -NR8 C3 N2 H18 116.643 2.14 -NR8 C6 N2 H18 116.726 2.39 -NR8 C N C1 117.231 1.50 -NR8 CL C N 116.999 1.50 -NR8 CL C C4 121.422 1.50 -NR8 N C C4 121.579 1.50 +NR8 N C1 C2 122.369 1.50 +NR8 N C1 H1 118.968 1.50 +NR8 C2 C1 H1 118.663 1.50 +NR8 C1 C2 C3 119.573 1.51 +NR8 C1 C2 H2 120.480 1.50 +NR8 C3 C2 H2 119.947 1.50 +NR8 C4 C3 C2 118.431 2.44 +NR8 C4 C3 N2 120.298 1.50 +NR8 C2 C3 N2 121.272 3.00 +NR8 C C4 C5 121.864 1.50 +NR8 C C4 C3 119.434 2.77 +NR8 C5 C4 C3 118.702 3.00 +NR8 C4 C5 N1 180.000 3.00 +NR8 N2 C6 C12 118.903 3.00 +NR8 N2 C6 C7 118.784 3.00 +NR8 C12 C6 C7 122.313 3.00 +NR8 C6 C7 C8 116.853 1.50 +NR8 C6 C7 H3 121.074 1.50 +NR8 C8 C7 H3 122.073 1.50 +NR8 C7 C8 C10 121.000 1.50 +NR8 C7 C8 N3 132.213 1.50 +NR8 C10 C8 N3 106.787 1.50 +NR8 N3 C9 N4 106.594 1.50 +NR8 N3 C9 O 126.586 1.50 +NR8 N4 C9 O 126.820 1.50 +NR8 C11 C10 C8 121.611 1.50 +NR8 C11 C10 N4 131.384 1.50 +NR8 C8 C10 N4 107.005 1.50 +NR8 C12 C11 C10 117.715 1.50 +NR8 C12 C11 H4 120.987 1.50 +NR8 C10 C11 H4 121.298 1.50 +NR8 C6 C12 C11 120.508 1.50 +NR8 C6 C12 H5 119.873 1.50 +NR8 C11 C12 H5 119.620 1.50 +NR8 N4 C13 H6 109.532 1.50 +NR8 N4 C13 H7 109.532 1.50 +NR8 N4 C13 H8 109.532 1.50 +NR8 H6 C13 H7 109.437 2.37 +NR8 H6 C13 H8 109.437 2.37 +NR8 H7 C13 H8 109.437 2.37 +NR8 C15 C14 N3 111.876 3.00 +NR8 C15 C14 H9 109.208 1.50 +NR8 C15 C14 H10 109.208 1.50 +NR8 N3 C14 H9 108.839 1.50 +NR8 N3 C14 H10 108.839 1.50 +NR8 H9 C14 H10 107.849 1.50 +NR8 O1 C15 C16 109.120 3.00 +NR8 O1 C15 C14 109.263 3.00 +NR8 O1 C15 H11 108.176 3.00 +NR8 C16 C15 C14 112.957 3.00 +NR8 C16 C15 H11 108.640 2.13 +NR8 C14 C15 H11 108.879 1.50 +NR8 C17 C16 C15 113.999 3.00 +NR8 C17 C16 H12 108.894 2.82 +NR8 C17 C16 H13 108.894 2.82 +NR8 C15 C16 H12 108.489 1.50 +NR8 C15 C16 H13 108.489 1.50 +NR8 H12 C16 H13 107.875 1.50 +NR8 C16 C17 H14 109.573 1.50 +NR8 C16 C17 H15 109.573 1.50 +NR8 C16 C17 H16 109.573 1.50 +NR8 H14 C17 H15 109.381 1.50 +NR8 H14 C17 H16 109.381 1.50 +NR8 H15 C17 H16 109.381 1.50 +NR8 C8 N3 C14 126.471 2.75 +NR8 C8 N3 C9 109.669 1.50 +NR8 C14 N3 C9 123.860 2.50 +NR8 C15 O1 H17 109.126 3.00 +NR8 C10 N4 C9 109.945 1.50 +NR8 C10 N4 C13 126.043 1.50 +NR8 C9 N4 C13 124.012 1.50 +NR8 C3 N2 C6 126.524 3.00 +NR8 C3 N2 H18 116.754 3.00 +NR8 C6 N2 H18 116.722 3.00 +NR8 C N C1 117.246 1.52 +NR8 CL C N 116.344 1.50 +NR8 CL C C4 120.708 1.50 +NR8 N C C4 122.947 1.50 loop_ _chem_comp_tor.comp_id @@ -217,31 +267,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -NR8 const_49 N C1 C2 C3 0.000 10.0 2 -NR8 const_33 C2 C1 N C 0.000 10.0 2 -NR8 const_sp2_sp2_5 C10 C11 C12 C6 0.000 5.0 2 -NR8 sp2_sp3_7 C10 N4 C13 H6 150.000 10.0 6 -NR8 sp3_sp3_22 N3 C14 C15 O1 180.000 10.0 3 -NR8 sp2_sp3_2 C8 N3 C14 C15 -90.000 10.0 6 -NR8 sp3_sp3_13 O1 C15 C16 C17 180.000 10.0 3 -NR8 sp3_sp3_1 C16 C15 O1 H17 180.000 10.0 3 +NR8 const_0 N C1 C2 C3 0.000 0.0 1 +NR8 const_1 C2 C1 N C 0.000 0.0 1 +NR8 const_2 C10 C11 C12 C6 0.000 0.0 1 +NR8 sp2_sp3_1 C10 N4 C13 H6 150.000 20.0 6 +NR8 sp3_sp3_1 N3 C14 C15 O1 180.000 10.0 3 +NR8 sp2_sp3_2 C8 N3 C14 C15 -90.000 20.0 6 +NR8 sp3_sp3_2 O1 C15 C16 C17 180.000 10.0 3 +NR8 sp3_sp3_3 C16 C15 O1 H17 180.000 10.0 3 NR8 sp3_sp3_4 C15 C16 C17 H14 180.000 10.0 3 -NR8 const_46 C1 C2 C3 N2 180.000 10.0 2 -NR8 const_36 CL C N C1 180.000 10.0 2 -NR8 sp2_sp2_1 C4 C3 N2 C6 180.000 5.0 2 -NR8 const_44 N2 C3 C4 C5 0.000 10.0 2 -NR8 const_40 CL C C4 C5 0.000 10.0 2 -NR8 other_tor_1 N1 C5 C4 C 90.000 10.0 1 -NR8 const_sp2_sp2_2 C11 C12 C6 N2 180.000 5.0 2 -NR8 sp2_sp2_5 C12 C6 N2 C3 180.000 5.0 2 -NR8 const_55 N2 C6 C7 C8 180.000 10.0 2 -NR8 const_17 C6 C7 C8 C10 0.000 10.0 2 -NR8 const_60 C7 C8 N3 C14 0.000 10.0 2 -NR8 const_13 C11 C10 C8 C7 0.000 10.0 2 -NR8 const_32 O C9 N3 C14 0.000 10.0 2 -NR8 const_28 O C9 N4 C13 0.000 10.0 2 -NR8 const_sp2_sp2_9 C8 C10 C11 C12 0.000 5.0 2 -NR8 const_24 C11 C10 N4 C13 0.000 10.0 2 +NR8 const_3 C1 C2 C3 N2 180.000 0.0 1 +NR8 const_4 CL C N C1 180.000 0.0 1 +NR8 sp2_sp2_1 C4 C3 N2 C6 180.000 5.0 2 +NR8 const_5 N2 C3 C4 C5 0.000 0.0 1 +NR8 const_6 CL C C4 C5 0.000 0.0 1 +NR8 const_7 C11 C12 C6 N2 180.000 0.0 1 +NR8 sp2_sp2_2 C12 C6 N2 C3 180.000 5.0 2 +NR8 const_8 N2 C6 C7 C8 180.000 0.0 1 +NR8 const_9 C6 C7 C8 C10 0.000 0.0 1 +NR8 const_10 C7 C8 N3 C14 0.000 0.0 1 +NR8 const_11 C11 C10 C8 C7 0.000 0.0 1 +NR8 const_12 O C9 N3 C14 0.000 0.0 1 +NR8 const_13 O C9 N4 C13 0.000 0.0 1 +NR8 const_14 C8 C10 C11 C12 0.000 0.0 1 +NR8 const_15 C11 C10 N4 C13 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -258,37 +307,66 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -NR8 plan-1 C10 0.020 -NR8 plan-1 C11 0.020 -NR8 plan-1 C12 0.020 -NR8 plan-1 C13 0.020 -NR8 plan-1 C14 0.020 -NR8 plan-1 C6 0.020 -NR8 plan-1 C7 0.020 -NR8 plan-1 C8 0.020 -NR8 plan-1 C9 0.020 -NR8 plan-1 H3 0.020 -NR8 plan-1 H4 0.020 -NR8 plan-1 H5 0.020 -NR8 plan-1 N2 0.020 -NR8 plan-1 N3 0.020 -NR8 plan-1 N4 0.020 -NR8 plan-1 O 0.020 -NR8 plan-2 C 0.020 -NR8 plan-2 C1 0.020 -NR8 plan-2 C2 0.020 -NR8 plan-2 C3 0.020 -NR8 plan-2 C4 0.020 -NR8 plan-2 C5 0.020 -NR8 plan-2 CL 0.020 -NR8 plan-2 H1 0.020 -NR8 plan-2 H2 0.020 -NR8 plan-2 N 0.020 -NR8 plan-2 N2 0.020 -NR8 plan-3 C3 0.020 -NR8 plan-3 C6 0.020 -NR8 plan-3 H18 0.020 -NR8 plan-3 N2 0.020 +NR8 plan-1 C 0.020 +NR8 plan-1 C1 0.020 +NR8 plan-1 C2 0.020 +NR8 plan-1 C3 0.020 +NR8 plan-1 C4 0.020 +NR8 plan-1 C5 0.020 +NR8 plan-1 CL 0.020 +NR8 plan-1 H1 0.020 +NR8 plan-1 H2 0.020 +NR8 plan-1 N 0.020 +NR8 plan-1 N2 0.020 +NR8 plan-2 C10 0.020 +NR8 plan-2 C11 0.020 +NR8 plan-2 C12 0.020 +NR8 plan-2 C6 0.020 +NR8 plan-2 C7 0.020 +NR8 plan-2 C8 0.020 +NR8 plan-2 H3 0.020 +NR8 plan-2 H4 0.020 +NR8 plan-2 H5 0.020 +NR8 plan-2 N2 0.020 +NR8 plan-2 N3 0.020 +NR8 plan-2 N4 0.020 +NR8 plan-3 C10 0.020 +NR8 plan-3 C11 0.020 +NR8 plan-3 C13 0.020 +NR8 plan-3 C14 0.020 +NR8 plan-3 C7 0.020 +NR8 plan-3 C8 0.020 +NR8 plan-3 C9 0.020 +NR8 plan-3 N3 0.020 +NR8 plan-3 N4 0.020 +NR8 plan-3 O 0.020 +NR8 plan-4 C3 0.020 +NR8 plan-4 C6 0.020 +NR8 plan-4 H18 0.020 +NR8 plan-4 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +NR8 ring-1 C1 YES +NR8 ring-1 C2 YES +NR8 ring-1 C3 YES +NR8 ring-1 C4 YES +NR8 ring-1 N YES +NR8 ring-1 C YES +NR8 ring-2 C6 YES +NR8 ring-2 C7 YES +NR8 ring-2 C8 YES +NR8 ring-2 C10 YES +NR8 ring-2 C11 YES +NR8 ring-2 C12 YES +NR8 ring-3 C8 YES +NR8 ring-3 C9 YES +NR8 ring-3 C10 YES +NR8 ring-3 N3 YES +NR8 ring-3 N4 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -296,19 +374,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -NR8 InChI InChI 1.03 InChI=1S/C18H18ClN5O2/c1-3-12(25)10-24-16-8-11(4-5-15(16)23(2)18(24)26)22-14-6-7-21-17(19)13(14)9-20/h4-8,12,25H,3,10H2,1-2H3,(H,21,22)/t12-/m0/s1 -NR8 InChIKey InChI 1.03 YYQGUWHFXVXQOO-LBPRGKRZSA-N -NR8 SMILES_CANONICAL CACTVS 3.385 CC[C@H](O)CN1C(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12 -NR8 SMILES CACTVS 3.385 CC[CH](O)CN1C(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12 -NR8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC[C@@H](CN1c2cc(ccc2N(C1=O)C)Nc3ccnc(c3C#N)Cl)O -NR8 SMILES "OpenEye OEToolkits" 2.0.7 CCC(CN1c2cc(ccc2N(C1=O)C)Nc3ccnc(c3C#N)Cl)O +NR8 InChI InChI 1.03 "InChI=1S/C18H18ClN5O2/c1-3-12(25)10-24-16-8-11(4-5-15(16)23(2)18(24)26)22-14-6-7-21-17(19)13(14)9-20/h4-8,12,25H,3,10H2,1-2H3,(H,21,22)/t12-/m0/s1" +NR8 InChIKey InChI 1.03 YYQGUWHFXVXQOO-LBPRGKRZSA-N +NR8 SMILES_CANONICAL CACTVS 3.385 "CC[C@H](O)CN1C(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12" +NR8 SMILES CACTVS 3.385 "CC[CH](O)CN1C(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12" +NR8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@@H](CN1c2cc(ccc2N(C1=O)C)Nc3ccnc(c3C#N)Cl)O" +NR8 SMILES "OpenEye OEToolkits" 2.0.7 "CCC(CN1c2cc(ccc2N(C1=O)C)Nc3ccnc(c3C#N)Cl)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -NR8 acedrg 243 "dictionary generator" -NR8 acedrg_database 11 "data source" -NR8 rdkit 2017.03.2 "Chemoinformatics tool" -NR8 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NR8 acedrg 326 "dictionary generator" +NR8 acedrg_database 12 "data source" +NR8 rdkit 2023.03.3 "Chemoinformatics tool" +NR8 servalcat 0.4.120 'optimization tool' diff --git a/n/NSE.cif b/n/NSE.cif index 048a389d7..17f5826d3 100644 --- a/n/NSE.cif +++ b/n/NSE.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,85 +7,119 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NSE NSE 3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile NON-POLYMER 27 19 . -# +NSE NSE "3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile" NON-POLYMER 27 19 . + data_comp_NSE -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NSE C4 C CSP 0 23.770 12.561 36.478 -NSE C14 C CR16 0 25.959 16.604 27.559 -NSE C5 C CR16 0 24.322 12.291 34.097 -NSE C6 C CR16 0 25.172 10.196 33.267 -NSE C11 C CR5 0 25.101 13.249 29.956 -NSE C7 C CR5 0 24.859 12.079 31.694 -NSE C8 C CR6 0 24.784 11.513 33.035 -NSE C9 C CR6 0 25.413 14.404 29.098 -NSE C10 C CR16 0 25.059 15.693 29.478 -NSE C12 C CR16 0 26.075 14.245 27.879 -NSE C13 C CR16 0 26.350 15.361 27.101 -NSE N1 N NSP 0 23.385 13.244 37.318 -NSE N2 N NRD5 0 25.227 13.267 31.323 -NSE C3 C CR6 0 24.249 11.753 35.383 -NSE N3 N NRD5 0 24.674 12.114 29.485 -NSE N4 N NRD6 0 25.322 16.791 28.727 -NSE O1 O O2 0 24.506 11.318 30.642 -NSE C2 C CR16 0 25.096 9.671 34.548 -NSE C1 C CR16 0 24.639 10.436 35.603 -NSE H1 H H 0 26.147 17.360 27.030 -NSE H2 H H 0 24.061 13.173 33.946 -NSE H3 H H 0 25.486 9.663 32.556 -NSE H4 H H 0 24.611 15.812 30.301 -NSE H5 H H 0 26.331 13.387 27.588 -NSE H6 H H 0 26.795 15.271 26.276 -NSE H7 H H 0 25.360 8.776 34.700 -NSE H8 H H 0 24.593 10.065 36.466 +NSE C4 C4 C CSP 0 23.852 12.713 36.402 +NSE C14 C14 C CR16 0 25.700 16.654 27.556 +NSE C5 C5 C CR16 0 24.515 12.314 34.072 +NSE C6 C6 C CR16 0 24.991 10.102 33.289 +NSE C11 C11 C CR5 0 25.479 13.217 29.992 +NSE C7 C7 C CR5 0 25.173 12.024 31.707 +NSE C8 C8 C CR6 0 24.891 11.468 33.034 +NSE C9 C9 C CR6 0 25.566 14.409 29.106 +NSE C10 C10 C CR16 0 25.284 15.681 29.584 +NSE C12 C12 C CR16 0 25.932 14.307 27.766 +NSE C13 C13 C CR16 0 25.998 15.441 26.991 +NSE N1 N1 N NSP 0 23.544 13.424 37.242 +NSE N2 N2 N N20 0 25.122 13.270 31.321 +NSE C3 C3 C CR6 0 24.241 11.816 35.341 +NSE N3 N3 N N20 0 25.739 12.013 29.566 +NSE N4 N4 N N20 0 25.345 16.795 28.836 +NSE O1 O1 O O 0 25.537 11.204 30.709 +NSE C2 C2 C CR16 0 24.719 9.607 34.552 +NSE C1 C1 C CR16 0 24.345 10.451 35.581 +NSE H1 H1 H H 0 25.746 17.427 27.019 +NSE H2 H2 H H 0 24.444 13.231 33.916 +NSE H3 H3 H H 0 25.244 9.510 32.603 +NSE H4 H4 H H 0 25.037 15.772 30.478 +NSE H5 H5 H H 0 26.133 13.477 27.393 +NSE H6 H6 H H 0 26.244 15.384 26.085 +NSE H7 H7 H H 0 24.790 8.676 34.714 +NSE H8 H8 H H 0 24.162 10.101 36.437 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NSE C4 C(C[6a]C[6a]2)(N) +NSE C14 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +NSE C5 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|C<3>,1|N<2>,1|O<2>,2|H<1>} +NSE C6 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<3>,1|N<2>,1|O<2>,2|H<1>} +NSE C11 C[5a](C[6a]C[6a]2)(N[5a]C[5a])(N[5a]O[5a]){1|N<2>,2|C<3>,2|H<1>} +NSE C7 C[5a](C[6a]C[6a]2)(N[5a]C[5a])(O[5a]N[5a]){2|H<1>,3|C<3>} +NSE C8 C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]H)2{1|C<2>,1|H<1>,1|N<2>,2|C<3>} +NSE C9 C[6a](C[5a]N[5a]2)(C[6a]C[6a]H)(C[6a]N[6a]H){1|H<1>,1|O<2>,2|C<3>} +NSE C10 C[6a](C[6a]C[5a]C[6a])(N[6a]C[6a])(H){1|C<3>,2|H<1>,2|N<2>} +NSE C12 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|N<2>} +NSE C13 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){2|C<3>} +NSE N1 N(CC[6a]) +NSE N2 N[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a]){4|C<3>} +NSE C3 C[6a](C[6a]C[6a]H)2(CN){1|H<1>,2|C<3>} +NSE N3 N[5a](C[5a]C[6a]N[5a])(O[5a]C[5a]){3|C<3>} +NSE N4 N[6a](C[6a]C[6a]H)2{1|H<1>,2|C<3>} +NSE O1 O[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]){3|C<3>} +NSE C2 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|C<3>} +NSE C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +NSE H1 H(C[6a]C[6a]N[6a]) +NSE H2 H(C[6a]C[6a]2) +NSE H3 H(C[6a]C[6a]2) +NSE H4 H(C[6a]C[6a]N[6a]) +NSE H5 H(C[6a]C[6a]2) +NSE H6 H(C[6a]C[6a]2) +NSE H7 H(C[6a]C[6a]2) +NSE H8 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NSE C14 C13 DOUBLE y 1.374 0.0152 1.374 0.0152 -NSE C12 C13 SINGLE y 1.376 0.0200 1.376 0.0200 -NSE C14 N4 SINGLE y 1.336 0.0134 1.336 0.0134 -NSE C9 C12 DOUBLE y 1.392 0.0100 1.392 0.0100 -NSE C10 N4 DOUBLE y 1.340 0.0198 1.340 0.0198 -NSE C9 C10 SINGLE y 1.386 0.0100 1.386 0.0100 -NSE C11 C9 SINGLE n 1.472 0.0149 1.472 0.0149 -NSE C11 N3 DOUBLE y 1.300 0.0100 1.300 0.0100 -NSE N3 O1 SINGLE y 1.413 0.0100 1.413 0.0100 -NSE C11 N2 SINGLE y 1.375 0.0100 1.375 0.0100 -NSE C7 O1 SINGLE y 1.345 0.0100 1.345 0.0100 -NSE C7 N2 DOUBLE y 1.299 0.0100 1.299 0.0100 -NSE C7 C8 SINGLE n 1.457 0.0100 1.457 0.0100 -NSE C6 C8 SINGLE y 1.390 0.0100 1.390 0.0100 -NSE C5 C8 DOUBLE y 1.392 0.0100 1.392 0.0100 -NSE C6 C2 DOUBLE y 1.383 0.0100 1.383 0.0100 -NSE C5 C3 SINGLE y 1.392 0.0100 1.392 0.0100 -NSE C2 C1 SINGLE y 1.377 0.0100 1.377 0.0100 -NSE C3 C1 DOUBLE y 1.386 0.0100 1.386 0.0100 -NSE C4 C3 SINGLE n 1.443 0.0100 1.443 0.0100 -NSE C4 N1 TRIPLE n 1.149 0.0200 1.149 0.0200 -NSE C14 H1 SINGLE n 1.082 0.0130 0.942 0.0166 -NSE C5 H2 SINGLE n 1.082 0.0130 0.932 0.0100 -NSE C6 H3 SINGLE n 1.082 0.0130 0.943 0.0200 -NSE C10 H4 SINGLE n 1.082 0.0130 0.945 0.0181 -NSE C12 H5 SINGLE n 1.082 0.0130 0.941 0.0147 -NSE C13 H6 SINGLE n 1.082 0.0130 0.942 0.0155 -NSE C2 H7 SINGLE n 1.082 0.0130 0.945 0.0124 -NSE C1 H8 SINGLE n 1.082 0.0130 0.941 0.0168 +NSE C14 C13 DOUBLE y 1.373 0.0197 1.373 0.0197 +NSE C12 C13 SINGLE y 1.374 0.0186 1.374 0.0186 +NSE C14 N4 SINGLE y 1.337 0.0123 1.337 0.0123 +NSE C9 C12 DOUBLE y 1.389 0.0100 1.389 0.0100 +NSE C10 N4 DOUBLE y 1.344 0.0134 1.344 0.0134 +NSE C9 C10 SINGLE y 1.385 0.0100 1.385 0.0100 +NSE C11 C9 SINGLE n 1.472 0.0149 1.472 0.0149 +NSE C11 N3 DOUBLE y 1.302 0.0100 1.302 0.0100 +NSE N3 O1 SINGLE y 1.415 0.0100 1.415 0.0100 +NSE C11 N2 SINGLE y 1.374 0.0134 1.374 0.0134 +NSE C7 O1 SINGLE y 1.340 0.0100 1.340 0.0100 +NSE C7 N2 DOUBLE y 1.303 0.0110 1.303 0.0110 +NSE C7 C8 SINGLE n 1.460 0.0100 1.460 0.0100 +NSE C6 C8 SINGLE y 1.390 0.0100 1.390 0.0100 +NSE C5 C8 DOUBLE y 1.389 0.0100 1.389 0.0100 +NSE C6 C2 DOUBLE y 1.384 0.0100 1.384 0.0100 +NSE C5 C3 SINGLE y 1.390 0.0100 1.390 0.0100 +NSE C2 C1 SINGLE y 1.382 0.0121 1.382 0.0121 +NSE C3 C1 DOUBLE y 1.390 0.0127 1.390 0.0127 +NSE C4 C3 SINGLE n 1.443 0.0100 1.443 0.0100 +NSE C4 N1 TRIPLE n 1.143 0.0104 1.143 0.0104 +NSE C14 H1 SINGLE n 1.085 0.0150 0.942 0.0182 +NSE C5 H2 SINGLE n 1.085 0.0150 0.933 0.0100 +NSE C6 H3 SINGLE n 1.085 0.0150 0.942 0.0200 +NSE C10 H4 SINGLE n 1.085 0.0150 0.932 0.0100 +NSE C12 H5 SINGLE n 1.085 0.0150 0.932 0.0100 +NSE C13 H6 SINGLE n 1.085 0.0150 0.941 0.0160 +NSE C2 H7 SINGLE n 1.085 0.0150 0.948 0.0134 +NSE C1 H8 SINGLE n 1.085 0.0150 0.943 0.0163 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -94,50 +127,51 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NSE C3 C4 N1 177.968 1.50 -NSE C13 C14 N4 123.300 1.50 -NSE C13 C14 H1 118.577 1.50 -NSE N4 C14 H1 118.123 1.50 -NSE C8 C5 C3 120.307 1.50 -NSE C8 C5 H2 119.724 1.50 -NSE C3 C5 H2 119.968 1.50 -NSE C8 C6 C2 120.084 1.50 -NSE C8 C6 H3 119.999 1.50 -NSE C2 C6 H3 119.917 1.50 -NSE C9 C11 N3 122.625 1.50 -NSE C9 C11 N2 123.429 1.50 -NSE N3 C11 N2 113.946 1.50 -NSE O1 C7 N2 111.923 1.50 -NSE O1 C7 C8 118.657 1.95 -NSE N2 C7 C8 129.420 1.88 -NSE C7 C8 C6 119.991 1.50 -NSE C7 C8 C5 119.991 1.50 -NSE C6 C8 C5 120.018 1.50 -NSE C12 C9 C10 117.933 1.50 -NSE C12 C9 C11 121.072 1.50 -NSE C10 C9 C11 120.994 2.51 -NSE N4 C10 C9 123.282 2.03 -NSE N4 C10 H4 118.230 1.50 -NSE C9 C10 H4 118.488 1.50 -NSE C13 C12 C9 119.484 1.93 -NSE C13 C12 H5 120.289 1.50 -NSE C9 C12 H5 120.226 1.50 -NSE C14 C13 C12 118.953 1.50 -NSE C14 C13 H6 120.611 1.50 -NSE C12 C13 H6 120.437 1.50 -NSE C11 N2 C7 105.133 1.50 -NSE C5 C3 C1 119.509 1.50 -NSE C5 C3 C4 120.170 1.50 -NSE C1 C3 C4 120.321 1.50 -NSE C11 N3 O1 102.838 1.50 -NSE C14 N4 C10 117.048 1.50 -NSE N3 O1 C7 106.160 1.50 -NSE C6 C2 C1 120.751 1.50 -NSE C6 C2 H7 119.569 1.50 -NSE C1 C2 H7 119.680 1.50 -NSE C2 C1 C3 119.332 1.50 -NSE C2 C1 H8 120.094 1.50 -NSE C3 C1 H8 120.574 1.50 +NSE C3 C4 N1 180.000 3.00 +NSE C13 C14 N4 123.023 2.84 +NSE C13 C14 H1 118.702 1.50 +NSE N4 C14 H1 118.274 1.50 +NSE C8 C5 C3 120.972 1.50 +NSE C8 C5 H2 119.420 1.50 +NSE C3 C5 H2 119.608 1.50 +NSE C8 C6 C2 119.994 1.50 +NSE C8 C6 H3 120.066 1.50 +NSE C2 C6 H3 119.940 1.50 +NSE C9 C11 N3 121.773 1.50 +NSE C9 C11 N2 123.646 1.50 +NSE N3 C11 N2 114.581 1.50 +NSE O1 C7 N2 112.680 1.50 +NSE O1 C7 C8 119.020 1.50 +NSE N2 C7 C8 128.301 3.00 +NSE C7 C8 C6 120.042 3.00 +NSE C7 C8 C5 119.979 1.93 +NSE C6 C8 C5 119.978 1.50 +NSE C12 C9 C10 117.777 1.50 +NSE C12 C9 C11 121.453 1.50 +NSE C10 C9 C11 120.769 1.50 +NSE N4 C10 C9 123.902 1.50 +NSE N4 C10 H4 118.056 1.50 +NSE C9 C10 H4 118.042 1.50 +NSE C13 C12 C9 119.261 1.50 +NSE C13 C12 H5 120.330 1.50 +NSE C9 C12 H5 120.409 1.50 +NSE C14 C13 C12 118.865 1.50 +NSE C14 C13 H6 120.615 1.50 +NSE C12 C13 H6 120.519 1.50 +NSE C11 N2 C7 102.999 1.50 +NSE C5 C3 C1 119.432 1.50 +NSE C5 C3 C4 120.212 1.50 +NSE C1 C3 C4 120.356 1.50 +NSE C11 N3 O1 103.291 1.50 +NSE C14 N4 C10 117.171 1.50 +NSE N3 O1 C7 106.449 1.50 +NSE C6 C2 C1 120.523 1.50 +NSE C6 C2 H7 119.695 1.50 +NSE C1 C2 H7 119.782 1.50 +NSE C2 C1 C3 119.101 1.50 +NSE C2 C1 H8 120.235 1.50 +NSE C3 C1 H8 120.664 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -148,80 +182,105 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -NSE other_tor_1 N1 C4 C3 C5 90.000 10.0 1 -NSE const_43 C2 C1 C3 C4 180.000 10.0 2 -NSE const_21 C11 N3 O1 C7 0.000 10.0 2 -NSE const_38 C3 C1 C2 C6 0.000 10.0 2 -NSE const_sp2_sp2_1 C12 C13 C14 N4 0.000 5.0 2 -NSE const_46 C13 C14 N4 C10 0.000 10.0 2 -NSE const_52 C4 C3 C5 C8 180.000 10.0 2 -NSE const_27 C3 C5 C8 C7 180.000 10.0 2 -NSE const_34 C1 C2 C6 C8 0.000 10.0 2 -NSE const_31 C2 C6 C8 C7 180.000 10.0 2 -NSE const_49 C9 C11 N2 C7 180.000 10.0 2 -NSE const_20 C9 C11 N3 O1 180.000 10.0 2 -NSE sp2_sp2_1 N3 C11 C9 C12 180.000 5.0 2 -NSE const_24 O1 C7 N2 C11 0.000 10.0 2 -NSE const_22 N2 C7 O1 N3 0.000 10.0 2 -NSE sp2_sp2_5 O1 C7 C8 C6 180.000 5.0 2 -NSE const_13 N4 C10 C9 C12 0.000 10.0 2 -NSE const_sp2_sp2_9 C13 C12 C9 C10 0.000 5.0 2 -NSE const_17 C9 C10 N4 C14 0.000 10.0 2 -NSE const_sp2_sp2_5 C9 C12 C13 C14 0.000 5.0 2 +NSE const_0 C2 C1 C3 C4 180.000 0.0 1 +NSE const_1 C11 N3 O1 C7 0.000 0.0 1 +NSE const_2 C3 C1 C2 C6 0.000 0.0 1 +NSE const_3 C12 C13 C14 N4 0.000 0.0 1 +NSE const_4 C13 C14 N4 C10 0.000 0.0 1 +NSE const_5 C4 C3 C5 C8 180.000 0.0 1 +NSE const_6 C3 C5 C8 C7 180.000 0.0 1 +NSE const_7 C1 C2 C6 C8 0.000 0.0 1 +NSE const_8 C2 C6 C8 C7 180.000 0.0 1 +NSE const_9 C9 C11 N2 C7 180.000 0.0 1 +NSE const_10 C9 C11 N3 O1 180.000 0.0 1 +NSE sp2_sp2_1 N3 C11 C9 C12 180.000 5.0 2 +NSE const_11 O1 C7 N2 C11 0.000 0.0 1 +NSE const_12 N2 C7 O1 N3 0.000 0.0 1 +NSE sp2_sp2_2 O1 C7 C8 C6 180.000 5.0 2 +NSE const_13 N4 C10 C9 C12 0.000 0.0 1 +NSE const_14 C13 C12 C9 C10 0.000 0.0 1 +NSE const_15 C9 C10 N4 C14 0.000 0.0 1 +NSE const_16 C9 C12 C13 C14 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -NSE plan-1 C10 0.020 -NSE plan-1 C11 0.020 -NSE plan-1 C12 0.020 -NSE plan-1 C13 0.020 -NSE plan-1 C14 0.020 -NSE plan-1 C9 0.020 -NSE plan-1 H1 0.020 -NSE plan-1 H4 0.020 -NSE plan-1 H5 0.020 -NSE plan-1 H6 0.020 -NSE plan-1 N4 0.020 -NSE plan-2 C11 0.020 -NSE plan-2 C7 0.020 -NSE plan-2 C8 0.020 -NSE plan-2 C9 0.020 -NSE plan-2 N2 0.020 -NSE plan-2 N3 0.020 -NSE plan-2 O1 0.020 -NSE plan-3 C1 0.020 -NSE plan-3 C2 0.020 -NSE plan-3 C3 0.020 -NSE plan-3 C4 0.020 -NSE plan-3 C5 0.020 -NSE plan-3 C6 0.020 -NSE plan-3 C7 0.020 -NSE plan-3 C8 0.020 -NSE plan-3 H2 0.020 -NSE plan-3 H3 0.020 -NSE plan-3 H7 0.020 -NSE plan-3 H8 0.020 +NSE plan-1 C10 0.020 +NSE plan-1 C11 0.020 +NSE plan-1 C12 0.020 +NSE plan-1 C13 0.020 +NSE plan-1 C14 0.020 +NSE plan-1 C9 0.020 +NSE plan-1 H1 0.020 +NSE plan-1 H4 0.020 +NSE plan-1 H5 0.020 +NSE plan-1 H6 0.020 +NSE plan-1 N4 0.020 +NSE plan-2 C11 0.020 +NSE plan-2 C7 0.020 +NSE plan-2 C8 0.020 +NSE plan-2 C9 0.020 +NSE plan-2 N2 0.020 +NSE plan-2 N3 0.020 +NSE plan-2 O1 0.020 +NSE plan-3 C1 0.020 +NSE plan-3 C2 0.020 +NSE plan-3 C3 0.020 +NSE plan-3 C4 0.020 +NSE plan-3 C5 0.020 +NSE plan-3 C6 0.020 +NSE plan-3 C7 0.020 +NSE plan-3 C8 0.020 +NSE plan-3 H2 0.020 +NSE plan-3 H3 0.020 +NSE plan-3 H7 0.020 +NSE plan-3 H8 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +NSE ring-1 C14 YES +NSE ring-1 C9 YES +NSE ring-1 C10 YES +NSE ring-1 C12 YES +NSE ring-1 C13 YES +NSE ring-1 N4 YES +NSE ring-2 C11 YES +NSE ring-2 C7 YES +NSE ring-2 N2 YES +NSE ring-2 N3 YES +NSE ring-2 O1 YES +NSE ring-3 C5 YES +NSE ring-3 C6 YES +NSE ring-3 C8 YES +NSE ring-3 C3 YES +NSE ring-3 C2 YES +NSE ring-3 C1 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -NSE SMILES ACDLabs 12.01 N#Cc3cccc(c1nc(no1)c2cnccc2)c3 -NSE InChI InChI 1.03 InChI=1S/C14H8N4O/c15-8-10-3-1-4-11(7-10)14-17-13(18-19-14)12-5-2-6-16-9-12/h1-7,9H -NSE InChIKey InChI 1.03 HGFXDSQLRSWUBO-UHFFFAOYSA-N -NSE SMILES_CANONICAL CACTVS 3.385 N#Cc1cccc(c1)c2onc(n2)c3cccnc3 -NSE SMILES CACTVS 3.385 N#Cc1cccc(c1)c2onc(n2)c3cccnc3 -NSE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(cc(c1)c2nc(no2)c3cccnc3)C#N -NSE SMILES "OpenEye OEToolkits" 1.7.6 c1cc(cc(c1)c2nc(no2)c3cccnc3)C#N +NSE SMILES ACDLabs 12.01 "N#Cc3cccc(c1nc(no1)c2cnccc2)c3" +NSE InChI InChI 1.03 "InChI=1S/C14H8N4O/c15-8-10-3-1-4-11(7-10)14-17-13(18-19-14)12-5-2-6-16-9-12/h1-7,9H" +NSE InChIKey InChI 1.03 HGFXDSQLRSWUBO-UHFFFAOYSA-N +NSE SMILES_CANONICAL CACTVS 3.385 "N#Cc1cccc(c1)c2onc(n2)c3cccnc3" +NSE SMILES CACTVS 3.385 "N#Cc1cccc(c1)c2onc(n2)c3cccnc3" +NSE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)c2nc(no2)c3cccnc3)C#N" +NSE SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)c2nc(no2)c3cccnc3)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -NSE acedrg 243 "dictionary generator" -NSE acedrg_database 11 "data source" -NSE rdkit 2017.03.2 "Chemoinformatics tool" -NSE refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NSE acedrg 326 "dictionary generator" +NSE acedrg_database 12 "data source" +NSE rdkit 2023.03.3 "Chemoinformatics tool" +NSE servalcat 0.4.120 'optimization tool' diff --git a/n/NTG.cif b/n/NTG.cif index b6dfcfcd2..cd638a3e5 100644 --- a/n/NTG.cif +++ b/n/NTG.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,86 +7,121 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NTG NTG 5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile NON-POLYMER 28 15 . -# +NTG NTG "5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile" NON-POLYMER 28 15 . + data_comp_NTG -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NTG N1 N NSP 0 22.348 -41.816 20.528 -NTG N3 N N 0 26.365 -46.912 18.809 -NTG C4 C CR16 0 26.145 -44.576 19.405 -NTG C5 C CR6 0 25.590 -45.841 19.164 -NTG C6 C CR16 0 24.209 -45.984 19.294 -NTG C7 C CH2 0 26.342 -48.154 19.592 -NTG C8 C CH2 0 27.576 -49.049 19.483 -NTG C10 C CH2 0 28.716 -46.805 17.953 -NTG C1 C CSP 0 23.039 -42.688 20.238 -NTG C11 C CH2 0 27.232 -46.859 17.631 -NTG C2 C CR6 0 23.952 -43.750 19.869 -NTG C3 C CR16 0 25.318 -43.521 19.761 -NTG C9 C CH2 0 28.887 -48.360 19.812 -NTG N2 N NRD6 0 23.405 -44.965 19.639 -NTG O1 O O2 0 28.912 -47.013 19.349 -NTG H1 H H 0 27.075 -44.450 19.323 -NTG H2 H H 0 23.815 -46.837 19.134 -NTG H3 H H 0 26.214 -47.918 20.534 -NTG H4 H H 0 25.559 -48.671 19.313 -NTG H5 H H 0 27.626 -49.415 18.575 -NTG H6 H H 0 27.461 -49.807 20.096 -NTG H7 H H 0 29.080 -45.931 17.697 -NTG H8 H H 0 29.193 -47.495 17.444 -NTG H9 H H 0 27.002 -46.071 17.099 -NTG H10 H H 0 27.061 -47.646 17.077 -NTG H11 H H 0 25.682 -42.663 19.926 -NTG H12 H H 0 29.626 -48.857 19.400 -NTG H13 H H 0 29.024 -48.370 20.784 +NTG N1 N1 N NSP 0 5.089 3.807 -1.037 +NTG N3 N2 N NH0 0 -0.510 0.252 -0.038 +NTG C4 C1 C CR16 0 0.621 2.046 -1.253 +NTG C5 C2 C CR6 0 0.598 1.054 -0.260 +NTG C6 C3 C CR16 0 1.804 0.802 0.407 +NTG C7 C4 C CH2 0 -1.042 0.055 1.326 +NTG C8 C5 C CH2 0 -0.723 -1.291 1.985 +NTG C10 C6 C CH2 0 -1.447 -1.817 -1.203 +NTG C1 C7 C CSP 0 4.116 3.224 -0.893 +NTG C11 C8 C CH2 0 -1.326 -0.293 -1.139 +NTG C2 C9 C CR6 0 2.879 2.483 -0.710 +NTG C3 C10 C CR16 0 1.762 2.795 -1.457 +NTG C9 C11 C CH2 0 -1.238 -2.494 1.215 +NTG N2 N3 N N20 0 2.911 1.510 0.210 +NTG O1 O1 O O2 0 -0.750 -2.476 -0.145 +NTG H1 H1 H H 0 -0.163 2.249 -1.733 +NTG H2 H2 H H 0 1.832 0.116 1.061 +NTG H3 H3 H H 0 -2.015 0.164 1.303 +NTG H4 H4 H H 0 -0.693 0.766 1.900 +NTG H5 H5 H H 0 -1.114 -1.300 2.886 +NTG H6 H6 H H 0 0.251 -1.370 2.084 +NTG H7 H7 H H 0 -1.094 -2.132 -2.063 +NTG H8 H8 H H 0 -2.398 -2.070 -1.178 +NTG H9 H9 H H 0 -2.229 0.081 -1.073 +NTG H10 H10 H H 0 -0.959 0.006 -1.993 +NTG H11 H11 H H 0 1.774 3.490 -2.100 +NTG H12 H12 H H 0 -2.221 -2.494 1.218 +NTG H13 H13 H H 0 -0.934 -3.319 1.655 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NTG N1 N(CC[6a]) +NTG N3 N(C[6a]C[6a]2)(CCHH)2 +NTG C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|H<1>,1|N<2>} +NTG C5 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(NCC){1|C<3>,1|H<1>} +NTG C6 C[6a](C[6a]C[6a]N)(N[6a]C[6a])(H){1|C<2>,1|C<3>,1|H<1>} +NTG C7 C(NC[6a]C)(CCHH)(H)2 +NTG C8 C(CHHN)(CHHO)(H)2 +NTG C10 C(CHHN)(OC)(H)2 +NTG C1 C(C[6a]C[6a]N[6a])(N) +NTG C11 C(NC[6a]C)(CHHO)(H)2 +NTG C2 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CN){1|C<3>,2|H<1>} +NTG C3 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|N<3>} +NTG C9 C(CCHH)(OC)(H)2 +NTG N2 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|N<3>} +NTG O1 O(CCHH)2 +NTG H1 H(C[6a]C[6a]2) +NTG H2 H(C[6a]C[6a]N[6a]) +NTG H3 H(CCHN) +NTG H4 H(CCHN) +NTG H5 H(CCCH) +NTG H6 H(CCCH) +NTG H7 H(CCHO) +NTG H8 H(CCHO) +NTG H9 H(CCHN) +NTG H10 H(CCHN) +NTG H11 H(C[6a]C[6a]2) +NTG H12 H(CCHO) +NTG H13 H(CCHO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NTG C10 C11 SINGLE n 1.511 0.0200 1.511 0.0200 -NTG N3 C11 SINGLE n 1.459 0.0100 1.459 0.0100 -NTG C10 O1 SINGLE n 1.422 0.0113 1.422 0.0113 -NTG N3 C5 SINGLE n 1.367 0.0105 1.367 0.0105 -NTG N3 C7 SINGLE n 1.463 0.0100 1.463 0.0100 -NTG C4 C5 DOUBLE y 1.396 0.0146 1.396 0.0146 -NTG C4 C3 SINGLE y 1.385 0.0105 1.385 0.0105 -NTG C5 C6 SINGLE y 1.390 0.0107 1.390 0.0107 -NTG C7 C8 SINGLE n 1.512 0.0200 1.512 0.0200 -NTG C8 C9 SINGLE n 1.514 0.0100 1.514 0.0100 -NTG C2 C3 DOUBLE y 1.386 0.0100 1.386 0.0100 -NTG C9 O1 SINGLE n 1.422 0.0111 1.422 0.0111 -NTG C6 N2 DOUBLE y 1.334 0.0134 1.334 0.0134 -NTG C2 N2 SINGLE y 1.339 0.0168 1.339 0.0168 -NTG C1 C2 SINGLE n 1.449 0.0100 1.449 0.0100 -NTG N1 C1 TRIPLE n 1.149 0.0200 1.149 0.0200 -NTG C4 H1 SINGLE n 1.082 0.0130 0.942 0.0186 -NTG C6 H2 SINGLE n 1.082 0.0130 0.953 0.0200 -NTG C7 H3 SINGLE n 1.089 0.0100 0.979 0.0121 -NTG C7 H4 SINGLE n 1.089 0.0100 0.979 0.0121 -NTG C8 H5 SINGLE n 1.089 0.0100 0.981 0.0122 -NTG C8 H6 SINGLE n 1.089 0.0100 0.981 0.0122 -NTG C10 H7 SINGLE n 1.089 0.0100 0.981 0.0174 -NTG C10 H8 SINGLE n 1.089 0.0100 0.981 0.0174 -NTG C11 H9 SINGLE n 1.089 0.0100 0.978 0.0122 -NTG C11 H10 SINGLE n 1.089 0.0100 0.978 0.0122 -NTG C3 H11 SINGLE n 1.082 0.0130 0.946 0.0200 -NTG C9 H12 SINGLE n 1.089 0.0100 0.981 0.0174 -NTG C9 H13 SINGLE n 1.089 0.0100 0.981 0.0174 +NTG C10 C11 SINGLE n 1.518 0.0133 1.518 0.0133 +NTG N3 C11 SINGLE n 1.458 0.0100 1.458 0.0100 +NTG C10 O1 SINGLE n 1.419 0.0115 1.419 0.0115 +NTG N3 C5 SINGLE n 1.368 0.0100 1.368 0.0100 +NTG N3 C7 SINGLE n 1.462 0.0100 1.462 0.0100 +NTG C4 C5 DOUBLE y 1.396 0.0100 1.396 0.0100 +NTG C4 C3 SINGLE y 1.382 0.0104 1.382 0.0104 +NTG C5 C6 SINGLE y 1.389 0.0115 1.389 0.0115 +NTG C7 C8 SINGLE n 1.510 0.0200 1.510 0.0200 +NTG C8 C9 SINGLE n 1.511 0.0142 1.511 0.0142 +NTG C2 C3 DOUBLE y 1.384 0.0100 1.384 0.0100 +NTG C9 O1 SINGLE n 1.430 0.0144 1.430 0.0144 +NTG C6 N2 DOUBLE y 1.328 0.0100 1.328 0.0100 +NTG C2 N2 SINGLE y 1.342 0.0100 1.342 0.0100 +NTG C1 C2 SINGLE n 1.453 0.0100 1.453 0.0100 +NTG N1 C1 TRIPLE n 1.143 0.0100 1.143 0.0100 +NTG C4 H1 SINGLE n 1.085 0.0150 0.942 0.0189 +NTG C6 H2 SINGLE n 1.085 0.0150 0.950 0.0200 +NTG C7 H3 SINGLE n 1.092 0.0100 0.978 0.0140 +NTG C7 H4 SINGLE n 1.092 0.0100 0.978 0.0140 +NTG C8 H5 SINGLE n 1.092 0.0100 0.982 0.0161 +NTG C8 H6 SINGLE n 1.092 0.0100 0.982 0.0161 +NTG C10 H7 SINGLE n 1.092 0.0100 0.982 0.0191 +NTG C10 H8 SINGLE n 1.092 0.0100 0.982 0.0191 +NTG C11 H9 SINGLE n 1.092 0.0100 0.978 0.0140 +NTG C11 H10 SINGLE n 1.092 0.0100 0.978 0.0140 +NTG C3 H11 SINGLE n 1.085 0.0150 0.946 0.0150 +NTG C9 H12 SINGLE n 1.092 0.0100 0.983 0.0114 +NTG C9 H13 SINGLE n 1.092 0.0100 0.983 0.0114 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -95,57 +129,58 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NTG C11 N3 C5 121.588 1.50 -NTG C11 N3 C7 116.824 1.50 -NTG C5 N3 C7 121.587 1.50 -NTG C5 C4 C3 119.969 1.50 -NTG C5 C4 H1 119.663 1.50 -NTG C3 C4 H1 120.367 1.50 -NTG N3 C5 C4 121.545 1.50 -NTG N3 C5 C6 119.907 2.27 -NTG C4 C5 C6 118.548 1.50 -NTG C5 C6 N2 122.355 1.50 -NTG C5 C6 H2 119.149 1.50 -NTG N2 C6 H2 118.496 1.50 -NTG N3 C7 C8 113.742 1.61 -NTG N3 C7 H3 108.504 1.50 -NTG N3 C7 H4 108.504 1.50 -NTG C8 C7 H3 109.077 1.50 -NTG C8 C7 H4 109.077 1.50 -NTG H3 C7 H4 107.869 1.50 -NTG C7 C8 C9 113.135 1.50 -NTG C7 C8 H5 108.829 1.50 -NTG C7 C8 H6 108.829 1.50 -NTG C9 C8 H5 109.045 1.50 -NTG C9 C8 H6 109.045 1.50 -NTG H5 C8 H6 107.717 1.50 -NTG C11 C10 O1 108.181 2.42 -NTG C11 C10 H7 110.029 1.50 -NTG C11 C10 H8 110.029 1.50 -NTG O1 C10 H7 109.822 1.50 -NTG O1 C10 H8 109.822 1.50 -NTG H7 C10 H8 108.313 1.50 -NTG C2 C1 N1 177.968 1.50 -NTG C10 C11 N3 113.579 1.50 -NTG C10 C11 H9 108.831 1.50 -NTG C10 C11 H10 108.831 1.50 -NTG N3 C11 H9 108.978 1.50 -NTG N3 C11 H10 108.978 1.50 -NTG H9 C11 H10 107.762 1.50 -NTG C3 C2 N2 122.159 1.50 -NTG C3 C2 C1 121.221 1.50 -NTG N2 C2 C1 116.620 1.50 -NTG C4 C3 C2 118.997 1.50 -NTG C4 C3 H11 120.181 1.50 -NTG C2 C3 H11 120.822 1.50 -NTG C8 C9 O1 109.841 1.80 -NTG C8 C9 H12 109.826 1.50 -NTG C8 C9 H13 109.826 1.50 -NTG O1 C9 H12 109.746 1.50 -NTG O1 C9 H13 109.746 1.50 -NTG H12 C9 H13 108.375 1.50 -NTG C6 N2 C2 117.972 1.50 -NTG C10 O1 C9 113.198 3.00 +NTG C11 N3 C5 121.528 1.71 +NTG C11 N3 C7 116.944 1.53 +NTG C5 N3 C7 121.528 1.71 +NTG C5 C4 C3 119.797 1.50 +NTG C5 C4 H1 119.711 1.50 +NTG C3 C4 H1 120.492 1.50 +NTG N3 C5 C4 121.535 1.50 +NTG N3 C5 C6 120.074 3.00 +NTG C4 C5 C6 118.391 1.69 +NTG C5 C6 N2 122.136 1.50 +NTG C5 C6 H2 119.157 1.51 +NTG N2 C6 H2 118.707 1.50 +NTG N3 C7 C8 113.678 3.00 +NTG N3 C7 H3 108.760 1.50 +NTG N3 C7 H4 108.760 1.50 +NTG C8 C7 H3 109.072 1.50 +NTG C8 C7 H4 109.072 1.50 +NTG H3 C7 H4 107.917 1.50 +NTG C7 C8 C9 113.037 1.50 +NTG C7 C8 H5 108.853 1.50 +NTG C7 C8 H6 108.853 1.50 +NTG C9 C8 H5 109.008 1.50 +NTG C9 C8 H6 109.008 1.50 +NTG H5 C8 H6 107.742 1.50 +NTG C11 C10 O1 108.131 3.00 +NTG C11 C10 H7 109.972 1.50 +NTG C11 C10 H8 109.972 1.50 +NTG O1 C10 H7 109.845 1.50 +NTG O1 C10 H8 109.845 1.50 +NTG H7 C10 H8 108.300 2.14 +NTG C2 C1 N1 180.000 3.00 +NTG C10 C11 N3 113.347 2.07 +NTG C10 C11 H9 108.855 1.50 +NTG C10 C11 H10 108.855 1.50 +NTG N3 C11 H9 109.150 1.82 +NTG N3 C11 H10 109.150 1.82 +NTG H9 C11 H10 107.750 1.50 +NTG C3 C2 N2 124.514 1.50 +NTG C3 C2 C1 119.989 1.50 +NTG N2 C2 C1 115.497 1.50 +NTG C4 C3 C2 118.443 1.50 +NTG C4 C3 H11 120.274 1.50 +NTG C2 C3 H11 121.283 1.50 +NTG C8 C9 O1 109.442 2.65 +NTG C8 C9 H12 109.843 1.50 +NTG C8 C9 H13 109.843 1.50 +NTG O1 C9 H12 109.495 1.50 +NTG O1 C9 H13 109.495 1.50 +NTG H12 C9 H13 108.496 1.95 +NTG C6 N2 C2 116.719 2.25 +NTG C10 O1 C9 113.390 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -156,60 +191,74 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -NTG const_15 C1 C2 C3 C4 180.000 10.0 2 -NTG const_12 C1 C2 N2 C6 180.000 10.0 2 -NTG sp3_sp3_31 C8 C9 O1 C10 180.000 10.0 3 -NTG sp2_sp2_1 C4 C5 N3 C11 180.000 5.0 2 -NTG sp2_sp3_8 C11 N3 C7 C8 120.000 10.0 6 -NTG sp2_sp3_5 C7 N3 C11 C10 -60.000 10.0 6 -NTG const_17 C2 C3 C4 C5 0.000 10.0 2 -NTG const_sp2_sp2_2 C3 C4 C5 N3 180.000 5.0 2 -NTG const_sp2_sp2_7 N3 C5 C6 N2 180.000 5.0 2 -NTG const_sp2_sp2_9 C5 C6 N2 C2 0.000 5.0 2 -NTG sp3_sp3_13 N3 C7 C8 C9 180.000 10.0 3 -NTG sp3_sp3_22 C7 C8 C9 O1 180.000 10.0 3 -NTG sp3_sp3_10 C11 C10 O1 C9 180.000 10.0 3 -NTG sp3_sp3_1 O1 C10 C11 N3 180.000 10.0 3 -NTG other_tor_1 N1 C1 C2 C3 90.000 10.0 1 +NTG const_0 C1 C2 C3 C4 180.000 0.0 1 +NTG const_1 C1 C2 N2 C6 180.000 0.0 1 +NTG sp3_sp3_1 C8 C9 O1 C10 180.000 10.0 3 +NTG sp2_sp2_1 C4 C5 N3 C11 180.000 5.0 2 +NTG sp2_sp3_1 C11 N3 C7 C8 120.000 20.0 6 +NTG sp2_sp3_2 C7 N3 C11 C10 -60.000 20.0 6 +NTG const_2 C2 C3 C4 C5 0.000 0.0 1 +NTG const_3 C3 C4 C5 N3 180.000 0.0 1 +NTG const_4 N3 C5 C6 N2 180.000 0.0 1 +NTG const_5 C5 C6 N2 C2 0.000 0.0 1 +NTG sp3_sp3_2 N3 C7 C8 C9 180.000 10.0 3 +NTG sp3_sp3_3 C7 C8 C9 O1 180.000 10.0 3 +NTG sp3_sp3_4 C11 C10 O1 C9 180.000 10.0 3 +NTG sp3_sp3_5 O1 C10 C11 N3 180.000 10.0 3 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -NTG plan-1 C1 0.020 -NTG plan-1 C2 0.020 -NTG plan-1 C3 0.020 -NTG plan-1 C4 0.020 -NTG plan-1 C5 0.020 -NTG plan-1 C6 0.020 -NTG plan-1 H1 0.020 -NTG plan-1 H11 0.020 -NTG plan-1 H2 0.020 -NTG plan-1 N2 0.020 -NTG plan-1 N3 0.020 -NTG plan-2 C11 0.020 -NTG plan-2 C5 0.020 -NTG plan-2 C7 0.020 -NTG plan-2 N3 0.020 +NTG plan-1 C1 0.020 +NTG plan-1 C2 0.020 +NTG plan-1 C3 0.020 +NTG plan-1 C4 0.020 +NTG plan-1 C5 0.020 +NTG plan-1 C6 0.020 +NTG plan-1 H1 0.020 +NTG plan-1 H11 0.020 +NTG plan-1 H2 0.020 +NTG plan-1 N2 0.020 +NTG plan-1 N3 0.020 +NTG plan-2 C11 0.020 +NTG plan-2 C5 0.020 +NTG plan-2 C7 0.020 +NTG plan-2 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +NTG ring-1 C4 YES +NTG ring-1 C5 YES +NTG ring-1 C6 YES +NTG ring-1 C2 YES +NTG ring-1 C3 YES +NTG ring-1 N2 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -NTG SMILES ACDLabs 12.01 N#Cc2ncc(N1CCCOCC1)cc2 -NTG InChI InChI 1.03 InChI=1S/C11H13N3O/c12-8-10-2-3-11(9-13-10)14-4-1-6-15-7-5-14/h2-3,9H,1,4-7H2 -NTG InChIKey InChI 1.03 QPJKHSFVBDONPD-UHFFFAOYSA-N -NTG SMILES_CANONICAL CACTVS 3.385 N#Cc1ccc(cn1)N2CCCOCC2 -NTG SMILES CACTVS 3.385 N#Cc1ccc(cn1)N2CCCOCC2 -NTG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc(ncc1N2CCCOCC2)C#N -NTG SMILES "OpenEye OEToolkits" 2.0.6 c1cc(ncc1N2CCCOCC2)C#N +NTG SMILES ACDLabs 12.01 "N#Cc2ncc(N1CCCOCC1)cc2" +NTG InChI InChI 1.03 "InChI=1S/C11H13N3O/c12-8-10-2-3-11(9-13-10)14-4-1-6-15-7-5-14/h2-3,9H,1,4-7H2" +NTG InChIKey InChI 1.03 QPJKHSFVBDONPD-UHFFFAOYSA-N +NTG SMILES_CANONICAL CACTVS 3.385 "N#Cc1ccc(cn1)N2CCCOCC2" +NTG SMILES CACTVS 3.385 "N#Cc1ccc(cn1)N2CCCOCC2" +NTG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ncc1N2CCCOCC2)C#N" +NTG SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ncc1N2CCCOCC2)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -NTG acedrg 243 "dictionary generator" -NTG acedrg_database 11 "data source" -NTG rdkit 2017.03.2 "Chemoinformatics tool" -NTG refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NTG acedrg 326 "dictionary generator" +NTG acedrg_database 12 "data source" +NTG rdkit 2023.03.3 "Chemoinformatics tool" +NTG servalcat 0.4.120 'optimization tool' diff --git a/n/NWJ.cif b/n/NWJ.cif index e6c91b17c..f5b556206 100644 --- a/n/NWJ.cif +++ b/n/NWJ.cif @@ -7,114 +7,161 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NWJ NWJ 2-amino-6-(3-formylphenyl)-4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile NON-POLYMER 41 25 . +NWJ NWJ "2-amino-6-(3-formylphenyl)-4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" NON-POLYMER 41 25 . data_comp_NWJ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NWJ CAV C C1 0 20.152 12.797 19.936 -NWJ OAE O O 0 19.530 13.379 19.076 -NWJ CAX C CR6 0 20.458 13.336 21.261 -NWJ CAK C CR16 0 21.704 13.108 21.836 -NWJ CAI C CR16 0 19.505 14.081 21.961 -NWJ CAH C CR16 0 19.806 14.586 23.215 -NWJ CAJ C CR16 0 21.049 14.356 23.783 -NWJ CAY C CR6 0 22.014 13.615 23.099 -NWJ CBA C CR5 0 23.333 13.369 23.701 -NWJ NAS N NR5 0 23.907 12.116 23.667 -NWJ CAZ C CR5 0 24.239 14.246 24.383 -NWJ CAG C CSP 0 24.046 15.632 24.643 -NWJ NAA N NSP 0 23.901 16.761 24.811 -NWJ C5 C CR56 0 25.377 13.466 24.756 -NWJ C4 C CR56 0 25.123 12.149 24.288 -NWJ N3 N NRD6 0 25.962 11.110 24.443 -NWJ C2 C CR6 0 27.108 11.402 25.096 -NWJ NAB N NH2 0 27.986 10.395 25.279 -NWJ N1 N NRD6 0 27.461 12.627 25.590 -NWJ C6 C CR6 0 26.614 13.669 25.431 -NWJ NBF N NR5 0 26.991 14.851 25.927 -NWJ CAN C CH2 0 27.948 15.740 25.270 -NWJ CAL C CH2 0 27.905 16.992 26.118 -NWJ CAM C CH2 0 27.459 16.527 27.473 -NWJ CAO C CH2 0 26.498 15.397 27.189 -NWJ HAV H H 0 20.467 11.924 19.741 -NWJ HAK H H 0 22.343 12.609 21.369 -NWJ HAI H H 0 18.659 14.241 21.581 -NWJ HAH H H 0 19.162 15.089 23.687 -NWJ HAJ H H 0 21.246 14.703 24.636 -NWJ HAS H H 0 23.546 11.400 23.300 -NWJ HAB1 H H 0 28.840 10.526 25.126 -NWJ HAB2 H H 0 27.702 9.611 25.550 -NWJ HAN1 H H 0 28.842 15.351 25.264 -NWJ HAN2 H H 0 27.678 15.929 24.352 -NWJ HAL1 H H 0 27.272 17.640 25.748 -NWJ HAL2 H H 0 28.790 17.407 26.168 -NWJ HAM1 H H 0 27.013 17.250 27.960 -NWJ HAM2 H H 0 28.221 16.211 28.001 -NWJ HAO1 H H 0 26.524 14.727 27.897 -NWJ HAO2 H H 0 25.585 15.727 27.097 +NWJ CAV CAV C C1 0 19.781 12.238 20.303 +NWJ OAE OAE O O 0 18.711 12.317 19.737 +NWJ CAX CAX C CR6 0 20.223 13.066 21.438 +NWJ CAK CAK C CR16 0 21.489 12.865 21.993 +NWJ CAI CAI C CR16 0 19.398 14.045 21.982 +NWJ CAH CAH C CR16 0 19.839 14.805 23.047 +NWJ CAJ CAJ C CR16 0 21.097 14.604 23.586 +NWJ CAY CAY C CR6 0 21.967 13.654 23.050 +NWJ CBA CBA C CR5 0 23.296 13.419 23.647 +NWJ NAS NAS N NH1 0 23.948 12.209 23.515 +NWJ CAZ CAZ C CR5 0 24.203 14.293 24.360 +NWJ CAG CAG C CSP 0 23.943 15.655 24.662 +NWJ NAA NAA N NSP 0 23.717 16.754 24.886 +NWJ C5 C5 C CR56 0 25.390 13.540 24.701 +NWJ C4 C4 C CR56 0 25.160 12.256 24.134 +NWJ N3 N3 N N20 0 26.004 11.210 24.191 +NWJ C2 C2 C CR6 0 27.150 11.463 24.844 +NWJ NAB NAB N NH2 0 28.047 10.453 24.938 +NWJ N1 N1 N N20 0 27.484 12.644 25.428 +NWJ C6 C6 C CR6 0 26.658 13.707 25.341 +NWJ NBF NBF N NH0 0 27.069 14.805 26.002 +NWJ CAN CAN C CH2 0 28.447 15.295 25.960 +NWJ CAL CAL C CH2 0 28.327 16.695 26.507 +NWJ CAM CAM C CH2 0 27.221 16.606 27.513 +NWJ CAO CAO C CH2 0 26.319 15.473 27.070 +NWJ HAV HAV H H 0 20.391 11.583 19.986 +NWJ HAK HAK H H 0 22.052 12.209 21.613 +NWJ HAI HAI H H 0 18.538 14.190 21.626 +NWJ HAH HAH H H 0 19.274 15.470 23.414 +NWJ HAJ HAJ H H 0 21.375 15.133 24.311 +NWJ HAS HAS H H 0 23.619 11.479 23.134 +NWJ HAB1 HAB1 H H 0 28.809 10.577 25.356 +NWJ HAB2 HAB2 H H 0 27.871 9.671 24.580 +NWJ HAN1 HAN1 H H 0 28.791 15.301 25.046 +NWJ HAN2 HAN2 H H 0 29.034 14.746 26.514 +NWJ HAL1 HAL1 H H 0 28.102 17.330 25.796 +NWJ HAL2 HAL2 H H 0 29.164 16.976 26.933 +NWJ HAM1 HAM1 H H 0 26.721 17.448 27.545 +NWJ HAM2 HAM2 H H 0 27.585 16.426 28.405 +NWJ HAO1 HAO1 H H 0 26.147 14.857 27.808 +NWJ HAO2 HAO2 H H 0 25.470 15.814 26.749 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NWJ CAV C(C[6a]C[6a]2)(H)(O) +NWJ OAE O(CC[6a]H) +NWJ CAX C[6a](C[6a]C[6a]H)2(CHO){1|H<1>,2|C<3>} +NWJ CAK C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|N<3>,2|C<3>,2|H<1>} +NWJ CAI C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +NWJ CAH C[6a](C[6a]C[6a]H)2(H){3|C<3>} +NWJ CAJ C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|N<3>,2|C<3>,2|H<1>} +NWJ CAY C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|C<2>,2|H<1>,4|C<3>} +NWJ CBA C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>} +NWJ NAS N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H){1|C<2>,4|C<3>} +NWJ CAZ C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CN){1|H<1>,1|N<3>,2|C<3>,2|N<2>} +NWJ CAG C(C[5a]C[5a,6a]C[5a])(N) +NWJ NAA N(CC[5a]) +NWJ C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N[5])(C[5a]C[5a]C){1|H<1>,2|C<3>,2|C<4>} +NWJ C4 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<2>,1|C<3>,1|N<2>,2|N<3>} +NWJ N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){1|H<1>,3|C<3>} +NWJ C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(NHH){1|C<3>,2|N<3>} +NWJ NAB N(C[6a]N[6a]2)(H)2 +NWJ N1 N[6a](C[6a]C[5a,6a]N[5])(C[6a]N[6a]N){2|C<3>,2|C<4>} +NWJ C6 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(N[5]C[5]2){1|C<2>,1|C<3>,1|N<2>,2|C<4>,2|N<3>,4|H<1>} +NWJ NBF N[5](C[6a]C[5a,6a]N[6a])(C[5]C[5]HH)2{3|C<3>,4|H<1>} +NWJ CAN C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(H)2{1|C<3>,1|N<2>,4|H<1>} +NWJ CAL C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,2|H<1>} +NWJ CAM C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,2|H<1>} +NWJ CAO C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(H)2{1|C<3>,1|N<2>,4|H<1>} +NWJ HAV H(CC[6a]O) +NWJ HAK H(C[6a]C[6a]2) +NWJ HAI H(C[6a]C[6a]2) +NWJ HAH H(C[6a]C[6a]2) +NWJ HAJ H(C[6a]C[6a]2) +NWJ HAS H(N[5a]C[5a,6a]C[5a]) +NWJ HAB1 H(NC[6a]H) +NWJ HAB2 H(NC[6a]H) +NWJ HAN1 H(C[5]C[5]N[5]H) +NWJ HAN2 H(C[5]C[5]N[5]H) +NWJ HAL1 H(C[5]C[5]2H) +NWJ HAL2 H(C[5]C[5]2H) +NWJ HAM1 H(C[5]C[5]2H) +NWJ HAM2 H(C[5]C[5]2H) +NWJ HAO1 H(C[5]C[5]N[5]H) +NWJ HAO2 H(C[5]C[5]N[5]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NWJ CAV OAE DOUBLE n 1.210 0.0148 1.210 0.0148 -NWJ CAV CAX SINGLE n 1.463 0.0130 1.463 0.0130 -NWJ CAX CAK DOUBLE y 1.387 0.0100 1.387 0.0100 -NWJ CAX CAI SINGLE y 1.394 0.0102 1.394 0.0102 -NWJ CAK CAY SINGLE y 1.392 0.0100 1.392 0.0100 -NWJ CAI CAH DOUBLE y 1.382 0.0100 1.382 0.0100 -NWJ CAH CAJ SINGLE y 1.383 0.0100 1.383 0.0100 -NWJ CAJ CAY DOUBLE y 1.392 0.0100 1.392 0.0100 -NWJ CAY CBA SINGLE n 1.471 0.0100 1.471 0.0100 -NWJ CBA NAS SINGLE y 1.375 0.0103 1.375 0.0103 -NWJ CBA CAZ DOUBLE y 1.438 0.0200 1.438 0.0200 -NWJ NAS C4 SINGLE y 1.362 0.0100 1.362 0.0100 -NWJ CAZ CAG SINGLE n 1.424 0.0100 1.424 0.0100 -NWJ CAZ C5 SINGLE y 1.433 0.0100 1.433 0.0100 -NWJ CAG NAA TRIPLE n 1.149 0.0200 1.149 0.0200 -NWJ C5 C4 DOUBLE y 1.417 0.0153 1.417 0.0153 -NWJ C5 C6 SINGLE y 1.421 0.0100 1.421 0.0100 -NWJ C4 N3 SINGLE y 1.341 0.0100 1.341 0.0100 -NWJ N3 C2 DOUBLE y 1.346 0.0100 1.346 0.0100 -NWJ C2 NAB SINGLE n 1.349 0.0100 1.349 0.0100 -NWJ C2 N1 SINGLE y 1.362 0.0100 1.362 0.0100 -NWJ N1 C6 DOUBLE y 1.348 0.0100 1.348 0.0100 -NWJ C6 NBF SINGLE n 1.336 0.0100 1.336 0.0100 -NWJ NBF CAN SINGLE n 1.462 0.0100 1.462 0.0100 -NWJ NBF CAO SINGLE n 1.462 0.0100 1.462 0.0100 -NWJ CAN CAL SINGLE n 1.511 0.0157 1.511 0.0157 -NWJ CAL CAM SINGLE n 1.500 0.0200 1.500 0.0200 -NWJ CAM CAO SINGLE n 1.511 0.0157 1.511 0.0157 -NWJ CAV HAV SINGLE n 1.082 0.0130 0.949 0.0200 -NWJ CAK HAK SINGLE n 1.082 0.0130 0.935 0.0100 -NWJ CAI HAI SINGLE n 1.082 0.0130 0.941 0.0168 -NWJ CAH HAH SINGLE n 1.082 0.0130 0.944 0.0134 -NWJ CAJ HAJ SINGLE n 1.082 0.0130 0.942 0.0147 -NWJ NAS HAS SINGLE n 1.016 0.0100 0.882 0.0200 -NWJ NAB HAB1 SINGLE n 1.016 0.0100 0.877 0.0200 -NWJ NAB HAB2 SINGLE n 1.016 0.0100 0.877 0.0200 -NWJ CAN HAN1 SINGLE n 1.089 0.0100 0.975 0.0100 -NWJ CAN HAN2 SINGLE n 1.089 0.0100 0.975 0.0100 -NWJ CAL HAL1 SINGLE n 1.089 0.0100 0.979 0.0132 -NWJ CAL HAL2 SINGLE n 1.089 0.0100 0.979 0.0132 -NWJ CAM HAM1 SINGLE n 1.089 0.0100 0.979 0.0132 -NWJ CAM HAM2 SINGLE n 1.089 0.0100 0.979 0.0132 -NWJ CAO HAO1 SINGLE n 1.089 0.0100 0.975 0.0100 -NWJ CAO HAO2 SINGLE n 1.089 0.0100 0.975 0.0100 +NWJ CAV OAE DOUBLE n 1.210 0.0167 1.210 0.0167 +NWJ CAV CAX SINGLE n 1.469 0.0107 1.469 0.0107 +NWJ CAX CAK DOUBLE y 1.396 0.0100 1.396 0.0100 +NWJ CAX CAI SINGLE y 1.390 0.0100 1.390 0.0100 +NWJ CAK CAY SINGLE y 1.391 0.0167 1.391 0.0167 +NWJ CAI CAH DOUBLE y 1.382 0.0100 1.382 0.0100 +NWJ CAH CAJ SINGLE y 1.384 0.0100 1.384 0.0100 +NWJ CAJ CAY DOUBLE y 1.392 0.0100 1.392 0.0100 +NWJ CAY CBA SINGLE n 1.464 0.0100 1.464 0.0100 +NWJ CBA NAS SINGLE y 1.376 0.0120 1.376 0.0120 +NWJ CBA CAZ DOUBLE y 1.426 0.0200 1.426 0.0200 +NWJ NAS C4 SINGLE y 1.362 0.0100 1.362 0.0100 +NWJ CAZ CAG SINGLE n 1.419 0.0100 1.419 0.0100 +NWJ CAZ C5 SINGLE y 1.425 0.0200 1.425 0.0200 +NWJ CAG NAA TRIPLE n 1.143 0.0100 1.143 0.0100 +NWJ C5 C4 DOUBLE y 1.419 0.0163 1.419 0.0163 +NWJ C5 C6 SINGLE y 1.420 0.0100 1.420 0.0100 +NWJ C4 N3 SINGLE y 1.347 0.0100 1.347 0.0100 +NWJ N3 C2 DOUBLE y 1.345 0.0100 1.345 0.0100 +NWJ C2 NAB SINGLE n 1.351 0.0100 1.351 0.0100 +NWJ C2 N1 SINGLE y 1.360 0.0100 1.360 0.0100 +NWJ N1 C6 DOUBLE y 1.346 0.0100 1.346 0.0100 +NWJ C6 NBF SINGLE n 1.338 0.0100 1.338 0.0100 +NWJ NBF CAN SINGLE n 1.462 0.0100 1.462 0.0100 +NWJ NBF CAO SINGLE n 1.462 0.0100 1.462 0.0100 +NWJ CAN CAL SINGLE n 1.511 0.0141 1.511 0.0141 +NWJ CAL CAM SINGLE n 1.498 0.0200 1.498 0.0200 +NWJ CAM CAO SINGLE n 1.511 0.0141 1.511 0.0141 +NWJ CAV HAV SINGLE n 1.085 0.0150 0.948 0.0200 +NWJ CAK HAK SINGLE n 1.085 0.0150 0.946 0.0200 +NWJ CAI HAI SINGLE n 1.085 0.0150 0.942 0.0169 +NWJ CAH HAH SINGLE n 1.085 0.0150 0.946 0.0123 +NWJ CAJ HAJ SINGLE n 1.085 0.0150 0.942 0.0139 +NWJ NAS HAS SINGLE n 1.013 0.0120 0.889 0.0200 +NWJ NAB HAB1 SINGLE n 1.013 0.0120 0.877 0.0200 +NWJ NAB HAB2 SINGLE n 1.013 0.0120 0.877 0.0200 +NWJ CAN HAN1 SINGLE n 1.092 0.0100 0.976 0.0138 +NWJ CAN HAN2 SINGLE n 1.092 0.0100 0.976 0.0138 +NWJ CAL HAL1 SINGLE n 1.092 0.0100 0.980 0.0127 +NWJ CAL HAL2 SINGLE n 1.092 0.0100 0.980 0.0127 +NWJ CAM HAM1 SINGLE n 1.092 0.0100 0.980 0.0127 +NWJ CAM HAM2 SINGLE n 1.092 0.0100 0.980 0.0127 +NWJ CAO HAO1 SINGLE n 1.092 0.0100 0.976 0.0138 +NWJ CAO HAO2 SINGLE n 1.092 0.0100 0.976 0.0138 loop_ _chem_comp_angle.comp_id @@ -123,81 +170,81 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NWJ OAE CAV CAX 125.057 1.50 -NWJ OAE CAV HAV 117.869 1.69 -NWJ CAX CAV HAV 117.090 1.93 -NWJ CAV CAX CAK 120.188 1.50 -NWJ CAV CAX CAI 120.597 1.50 -NWJ CAK CAX CAI 119.215 1.50 -NWJ CAX CAK CAY 120.477 1.50 -NWJ CAX CAK HAK 119.729 1.50 -NWJ CAY CAK HAK 119.794 1.50 -NWJ CAX CAI CAH 120.060 1.50 -NWJ CAX CAI HAI 119.989 1.50 -NWJ CAH CAI HAI 119.951 1.50 -NWJ CAI CAH CAJ 120.697 1.50 -NWJ CAI CAH HAH 119.707 1.50 -NWJ CAJ CAH HAH 119.596 1.50 -NWJ CAH CAJ CAY 120.732 1.50 -NWJ CAH CAJ HAJ 119.711 1.50 -NWJ CAY CAJ HAJ 119.557 1.50 -NWJ CAK CAY CAJ 118.820 1.50 -NWJ CAK CAY CBA 120.653 1.50 -NWJ CAJ CAY CBA 120.528 1.50 -NWJ CAY CBA NAS 121.416 1.93 -NWJ CAY CBA CAZ 131.052 2.80 -NWJ NAS CBA CAZ 107.532 1.50 -NWJ CBA NAS C4 108.330 1.55 -NWJ CBA NAS HAS 125.996 1.50 -NWJ C4 NAS HAS 125.674 1.50 -NWJ CBA CAZ CAG 125.708 2.00 -NWJ CBA CAZ C5 108.464 1.50 -NWJ CAG CAZ C5 125.827 1.50 -NWJ CAZ CAG NAA 178.257 1.50 -NWJ CAZ C5 C4 107.025 1.50 -NWJ CAZ C5 C6 136.146 2.28 -NWJ C4 C5 C6 116.829 1.50 -NWJ NAS C4 C5 108.649 1.50 -NWJ NAS C4 N3 126.212 1.65 -NWJ C5 C4 N3 125.139 1.50 -NWJ C4 N3 C2 114.102 1.50 -NWJ N3 C2 NAB 117.300 1.50 -NWJ N3 C2 N1 125.662 1.50 -NWJ NAB C2 N1 117.038 1.50 -NWJ C2 NAB HAB1 119.901 1.50 -NWJ C2 NAB HAB2 119.901 1.50 -NWJ HAB1 NAB HAB2 120.198 1.96 -NWJ C2 N1 C6 118.763 1.50 -NWJ C5 C6 N1 119.505 1.50 -NWJ C5 C6 NBF 123.063 1.50 -NWJ N1 C6 NBF 117.431 1.50 -NWJ C6 NBF CAN 123.769 1.50 -NWJ C6 NBF CAO 123.769 1.50 -NWJ CAN NBF CAO 112.463 1.50 -NWJ NBF CAN CAL 103.324 1.50 -NWJ NBF CAN HAN1 111.096 1.50 -NWJ NBF CAN HAN2 111.096 1.50 -NWJ CAL CAN HAN1 111.096 1.50 -NWJ CAL CAN HAN2 111.096 1.50 -NWJ HAN1 CAN HAN2 109.052 1.50 -NWJ CAN CAL CAM 104.689 2.29 -NWJ CAN CAL HAL1 110.806 1.50 -NWJ CAN CAL HAL2 110.806 1.50 -NWJ CAM CAL HAL1 110.800 1.50 -NWJ CAM CAL HAL2 110.800 1.50 -NWJ HAL1 CAL HAL2 108.899 1.50 -NWJ CAL CAM CAO 104.689 2.29 -NWJ CAL CAM HAM1 110.800 1.50 -NWJ CAL CAM HAM2 110.800 1.50 -NWJ CAO CAM HAM1 110.806 1.50 -NWJ CAO CAM HAM2 110.806 1.50 -NWJ HAM1 CAM HAM2 108.899 1.50 -NWJ NBF CAO CAM 103.324 1.50 -NWJ NBF CAO HAO1 111.096 1.50 -NWJ NBF CAO HAO2 111.096 1.50 -NWJ CAM CAO HAO1 111.096 1.50 -NWJ CAM CAO HAO2 111.096 1.50 -NWJ HAO1 CAO HAO2 109.052 1.50 +NWJ OAE CAV CAX 125.043 1.92 +NWJ OAE CAV HAV 117.892 2.17 +NWJ CAX CAV HAV 117.076 2.73 +NWJ CAV CAX CAK 120.280 2.05 +NWJ CAV CAX CAI 120.737 1.73 +NWJ CAK CAX CAI 118.983 1.50 +NWJ CAX CAK CAY 121.215 1.50 +NWJ CAX CAK HAK 119.445 1.50 +NWJ CAY CAK HAK 119.340 1.50 +NWJ CAX CAI CAH 119.889 1.50 +NWJ CAX CAI HAI 120.090 1.50 +NWJ CAH CAI HAI 120.021 1.50 +NWJ CAI CAH CAJ 120.402 1.50 +NWJ CAI CAH HAH 119.843 1.50 +NWJ CAJ CAH HAH 119.755 1.50 +NWJ CAH CAJ CAY 120.576 1.50 +NWJ CAH CAJ HAJ 119.781 1.50 +NWJ CAY CAJ HAJ 119.643 1.50 +NWJ CAK CAY CAJ 118.935 1.50 +NWJ CAK CAY CBA 120.548 1.70 +NWJ CAJ CAY CBA 120.517 1.50 +NWJ CAY CBA NAS 121.692 1.50 +NWJ CAY CBA CAZ 131.124 1.50 +NWJ NAS CBA CAZ 107.184 1.74 +NWJ CBA NAS C4 108.755 1.50 +NWJ CBA NAS HAS 126.242 1.50 +NWJ C4 NAS HAS 125.002 1.50 +NWJ CBA CAZ CAG 125.784 3.00 +NWJ CBA CAZ C5 108.126 1.50 +NWJ CAG CAZ C5 126.090 3.00 +NWJ CAZ CAG NAA 180.000 3.00 +NWJ CAZ C5 C4 107.423 3.00 +NWJ CAZ C5 C6 135.729 3.00 +NWJ C4 C5 C6 116.848 1.50 +NWJ NAS C4 C5 108.511 1.50 +NWJ NAS C4 N3 126.389 2.85 +NWJ C5 C4 N3 125.100 1.50 +NWJ C4 N3 C2 114.140 1.50 +NWJ N3 C2 NAB 117.272 1.50 +NWJ N3 C2 N1 125.622 1.50 +NWJ NAB C2 N1 117.106 1.84 +NWJ C2 NAB HAB1 119.831 3.00 +NWJ C2 NAB HAB2 119.831 3.00 +NWJ HAB1 NAB HAB2 120.338 3.00 +NWJ C2 N1 C6 118.766 1.50 +NWJ C5 C6 N1 119.524 1.50 +NWJ C5 C6 NBF 123.212 1.50 +NWJ N1 C6 NBF 117.264 1.50 +NWJ C6 NBF CAN 123.793 1.76 +NWJ C6 NBF CAO 123.793 1.76 +NWJ CAN NBF CAO 112.413 1.50 +NWJ NBF CAN CAL 103.320 1.50 +NWJ NBF CAN HAN1 111.100 1.50 +NWJ NBF CAN HAN2 111.100 1.50 +NWJ CAL CAN HAN1 111.236 1.50 +NWJ CAL CAN HAN2 111.236 1.50 +NWJ HAN1 CAN HAN2 108.858 1.50 +NWJ CAN CAL CAM 104.515 3.00 +NWJ CAN CAL HAL1 110.813 1.50 +NWJ CAN CAL HAL2 110.813 1.50 +NWJ CAM CAL HAL1 110.771 1.50 +NWJ CAM CAL HAL2 110.771 1.50 +NWJ HAL1 CAL HAL2 108.871 1.50 +NWJ CAL CAM CAO 104.515 3.00 +NWJ CAL CAM HAM1 110.771 1.50 +NWJ CAL CAM HAM2 110.771 1.50 +NWJ CAO CAM HAM1 110.813 1.50 +NWJ CAO CAM HAM2 110.813 1.50 +NWJ HAM1 CAM HAM2 108.871 1.50 +NWJ NBF CAO CAM 103.320 1.50 +NWJ NBF CAO HAO1 111.100 1.50 +NWJ NBF CAO HAO2 111.100 1.50 +NWJ CAM CAO HAO1 111.236 1.50 +NWJ CAM CAO HAO2 111.236 1.50 +NWJ HAO1 CAO HAO2 108.858 1.50 loop_ _chem_comp_tor.comp_id @@ -209,76 +256,109 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -NWJ sp2_sp2_1 OAE CAV CAX CAK 180.000 5.0 2 -NWJ other_tor_1 NAA CAG CAZ CBA 90.000 10.0 1 -NWJ const_22 C4 C5 CAZ CAG 180.000 10.0 2 -NWJ const_sp2_sp2_1 NAS C4 C5 CAZ 0.000 5.0 2 -NWJ const_55 CAZ C5 C6 N1 180.000 10.0 2 -NWJ const_sp2_sp2_6 NAS C4 N3 C2 180.000 5.0 2 -NWJ const_sp2_sp2_8 NAB C2 N3 C4 180.000 5.0 2 -NWJ sp2_sp2_9 N3 C2 NAB HAB1 180.000 5.0 2 -NWJ const_10 NAB C2 N1 C6 180.000 10.0 2 -NWJ const_11 C5 C6 N1 C2 0.000 10.0 2 -NWJ sp2_sp2_13 C5 C6 NBF CAN 180.000 5.0 2 -NWJ sp2_sp3_4 C6 NBF CAN CAL 180.000 10.0 6 -NWJ sp2_sp3_10 C6 NBF CAO CAM 180.000 10.0 6 -NWJ sp3_sp3_1 CAM CAL CAN NBF -60.000 10.0 3 -NWJ sp3_sp3_10 CAN CAL CAM CAO 60.000 10.0 3 -NWJ sp3_sp3_19 CAL CAM CAO NBF -60.000 10.0 3 -NWJ const_26 CAY CAK CAX CAV 180.000 10.0 2 -NWJ const_46 CAH CAI CAX CAV 180.000 10.0 2 -NWJ const_29 CAX CAK CAY CAJ 0.000 10.0 2 -NWJ const_41 CAJ CAH CAI CAX 0.000 10.0 2 -NWJ const_37 CAI CAH CAJ CAY 0.000 10.0 2 -NWJ const_33 CAH CAJ CAY CAK 0.000 10.0 2 -NWJ sp2_sp2_5 CAK CAY CBA NAS 180.000 5.0 2 -NWJ const_52 CAG CAZ CBA CAY 0.000 10.0 2 -NWJ const_15 CAY CBA NAS C4 180.000 10.0 2 -NWJ const_17 C5 C4 NAS CBA 0.000 10.0 2 +NWJ sp2_sp2_1 OAE CAV CAX CAK 180.000 5.0 2 +NWJ const_0 C4 C5 CAZ CAG 180.000 0.0 1 +NWJ const_1 NAS C4 C5 CAZ 0.000 0.0 1 +NWJ const_2 CAZ C5 C6 N1 180.000 0.0 1 +NWJ const_3 NAS C4 N3 C2 180.000 0.0 1 +NWJ const_4 NAB C2 N3 C4 180.000 0.0 1 +NWJ sp2_sp2_2 N3 C2 NAB HAB1 180.000 5.0 2 +NWJ const_5 NAB C2 N1 C6 180.000 0.0 1 +NWJ const_6 C5 C6 N1 C2 0.000 0.0 1 +NWJ sp2_sp2_3 C5 C6 NBF CAN 180.000 5.0 2 +NWJ sp2_sp3_1 C6 NBF CAN CAL 180.000 20.0 6 +NWJ sp2_sp3_2 C6 NBF CAO CAM 180.000 20.0 6 +NWJ sp3_sp3_1 CAM CAL CAN NBF -60.000 10.0 3 +NWJ sp3_sp3_2 CAN CAL CAM CAO 60.000 10.0 3 +NWJ sp3_sp3_3 CAL CAM CAO NBF -60.000 10.0 3 +NWJ const_7 CAY CAK CAX CAV 180.000 0.0 1 +NWJ const_8 CAH CAI CAX CAV 180.000 0.0 1 +NWJ const_9 CAX CAK CAY CAJ 0.000 0.0 1 +NWJ const_10 CAJ CAH CAI CAX 0.000 0.0 1 +NWJ const_11 CAI CAH CAJ CAY 0.000 0.0 1 +NWJ const_12 CAH CAJ CAY CAK 0.000 0.0 1 +NWJ sp2_sp2_4 CAK CAY CBA NAS 180.000 5.0 2 +NWJ const_13 CAG CAZ CBA CAY 0.000 0.0 1 +NWJ const_14 CAY CBA NAS C4 180.000 0.0 1 +NWJ const_15 C5 C4 NAS CBA 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -NWJ plan-1 C2 0.020 -NWJ plan-1 C4 0.020 -NWJ plan-1 C5 0.020 -NWJ plan-1 C6 0.020 -NWJ plan-1 CAG 0.020 -NWJ plan-1 CAY 0.020 -NWJ plan-1 CAZ 0.020 -NWJ plan-1 CBA 0.020 -NWJ plan-1 HAS 0.020 -NWJ plan-1 N1 0.020 -NWJ plan-1 N3 0.020 -NWJ plan-1 NAB 0.020 -NWJ plan-1 NAS 0.020 -NWJ plan-1 NBF 0.020 -NWJ plan-2 CAH 0.020 -NWJ plan-2 CAI 0.020 -NWJ plan-2 CAJ 0.020 -NWJ plan-2 CAK 0.020 -NWJ plan-2 CAV 0.020 -NWJ plan-2 CAX 0.020 -NWJ plan-2 CAY 0.020 -NWJ plan-2 CBA 0.020 -NWJ plan-2 HAH 0.020 -NWJ plan-2 HAI 0.020 -NWJ plan-2 HAJ 0.020 -NWJ plan-2 HAK 0.020 -NWJ plan-3 CAV 0.020 -NWJ plan-3 CAX 0.020 -NWJ plan-3 HAV 0.020 -NWJ plan-3 OAE 0.020 -NWJ plan-4 C2 0.020 -NWJ plan-4 HAB1 0.020 -NWJ plan-4 HAB2 0.020 -NWJ plan-4 NAB 0.020 -NWJ plan-5 C6 0.020 -NWJ plan-5 CAN 0.020 -NWJ plan-5 CAO 0.020 -NWJ plan-5 NBF 0.020 +NWJ plan-1 C4 0.020 +NWJ plan-1 C5 0.020 +NWJ plan-1 C6 0.020 +NWJ plan-1 CAG 0.020 +NWJ plan-1 CAY 0.020 +NWJ plan-1 CAZ 0.020 +NWJ plan-1 CBA 0.020 +NWJ plan-1 HAS 0.020 +NWJ plan-1 N3 0.020 +NWJ plan-1 NAS 0.020 +NWJ plan-2 C2 0.020 +NWJ plan-2 C4 0.020 +NWJ plan-2 C5 0.020 +NWJ plan-2 C6 0.020 +NWJ plan-2 CAZ 0.020 +NWJ plan-2 N1 0.020 +NWJ plan-2 N3 0.020 +NWJ plan-2 NAB 0.020 +NWJ plan-2 NAS 0.020 +NWJ plan-2 NBF 0.020 +NWJ plan-3 CAH 0.020 +NWJ plan-3 CAI 0.020 +NWJ plan-3 CAJ 0.020 +NWJ plan-3 CAK 0.020 +NWJ plan-3 CAV 0.020 +NWJ plan-3 CAX 0.020 +NWJ plan-3 CAY 0.020 +NWJ plan-3 CBA 0.020 +NWJ plan-3 HAH 0.020 +NWJ plan-3 HAI 0.020 +NWJ plan-3 HAJ 0.020 +NWJ plan-3 HAK 0.020 +NWJ plan-4 CAV 0.020 +NWJ plan-4 CAX 0.020 +NWJ plan-4 HAV 0.020 +NWJ plan-4 OAE 0.020 +NWJ plan-5 C2 0.020 +NWJ plan-5 HAB1 0.020 +NWJ plan-5 HAB2 0.020 +NWJ plan-5 NAB 0.020 +NWJ plan-6 C6 0.020 +NWJ plan-6 CAN 0.020 +NWJ plan-6 CAO 0.020 +NWJ plan-6 NBF 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +NWJ ring-1 CBA YES +NWJ ring-1 NAS YES +NWJ ring-1 CAZ YES +NWJ ring-1 C5 YES +NWJ ring-1 C4 YES +NWJ ring-2 C5 YES +NWJ ring-2 C4 YES +NWJ ring-2 N3 YES +NWJ ring-2 C2 YES +NWJ ring-2 N1 YES +NWJ ring-2 C6 YES +NWJ ring-3 NBF NO +NWJ ring-3 CAN NO +NWJ ring-3 CAL NO +NWJ ring-3 CAM NO +NWJ ring-3 CAO NO +NWJ ring-4 CAX YES +NWJ ring-4 CAK YES +NWJ ring-4 CAI YES +NWJ ring-4 CAH YES +NWJ ring-4 CAJ YES +NWJ ring-4 CAY YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -286,20 +366,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -NWJ SMILES ACDLabs 12.01 O=Cc1cccc(c1)c3c(C#N)c2c(nc(nc2n3)N)N4CCCC4 -NWJ InChI InChI 1.03 InChI=1S/C18H16N6O/c19-9-13-14-16(21-15(13)12-5-3-4-11(8-12)10-25)22-18(20)23-17(14)24-6-1-2-7-24/h3-5,8,10H,1-2,6-7H2,(H3,20,21,22,23) -NWJ InChIKey InChI 1.03 YJUYKLYWYFTFQN-UHFFFAOYSA-N -NWJ SMILES_CANONICAL CACTVS 3.385 Nc1nc2[nH]c(c3cccc(C=O)c3)c(C#N)c2c(n1)N4CCCC4 -NWJ SMILES CACTVS 3.385 Nc1nc2[nH]c(c3cccc(C=O)c3)c(C#N)c2c(n1)N4CCCC4 -NWJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cc(cc(c1)c2c(c3c([nH]2)nc(nc3N4CCCC4)N)C#N)C=O -NWJ SMILES "OpenEye OEToolkits" 1.9.2 c1cc(cc(c1)c2c(c3c([nH]2)nc(nc3N4CCCC4)N)C#N)C=O +NWJ SMILES ACDLabs 12.01 "O=Cc1cccc(c1)c3c(C#N)c2c(nc(nc2n3)N)N4CCCC4" +NWJ InChI InChI 1.03 "InChI=1S/C18H16N6O/c19-9-13-14-16(21-15(13)12-5-3-4-11(8-12)10-25)22-18(20)23-17(14)24-6-1-2-7-24/h3-5,8,10H,1-2,6-7H2,(H3,20,21,22,23)" +NWJ InChIKey InChI 1.03 YJUYKLYWYFTFQN-UHFFFAOYSA-N +NWJ SMILES_CANONICAL CACTVS 3.385 "Nc1nc2[nH]c(c3cccc(C=O)c3)c(C#N)c2c(n1)N4CCCC4" +NWJ SMILES CACTVS 3.385 "Nc1nc2[nH]c(c3cccc(C=O)c3)c(C#N)c2c(n1)N4CCCC4" +NWJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)c2c(c3c([nH]2)nc(nc3N4CCCC4)N)C#N)C=O" +NWJ SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)c2c(c3c([nH]2)nc(nc3N4CCCC4)N)C#N)C=O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -NWJ acedrg 243 "dictionary generator" -NWJ acedrg_database 11 "data source" -NWJ rdkit 2017.03.2 "Chemoinformatics tool" -NWJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NWJ acedrg 326 "dictionary generator" +NWJ acedrg_database 12 "data source" +NWJ rdkit 2023.03.3 "Chemoinformatics tool" +NWJ servalcat 0.4.120 'optimization tool' diff --git a/n/NXG.cif b/n/NXG.cif index 07c185684..edb214a89 100644 --- a/n/NXG.cif +++ b/n/NXG.cif @@ -7,132 +7,189 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NXG NXG 2-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4-(3-HYDROXYPROP-1-YN-1-YL)-6-IODOPHENOL NON-POLYMER 51 24 . +NXG NXG "2-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4-(3-HYDROXYPROP-1-YN-1-YL)-6-IODOPHENOL" NON-POLYMER 51 24 . data_comp_NXG loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NXG C01 C CR6 0 124.369 103.149 -44.831 -NXG C1 C CR6 0 123.433 105.397 -44.735 -NXG N1 N NT 0 123.904 107.836 -44.731 -NXG O1 O OH1 0 122.334 106.107 -42.714 -NXG C02 C CR16 0 123.934 102.906 -43.526 -NXG C2 C CH2 0 123.169 106.739 -45.376 -NXG N2 N NT 0 126.222 111.378 -43.870 -NXG C03 C CH2 0 123.298 109.136 -45.018 -NXG C3 C CR16 0 124.113 104.396 -45.419 -NXG C4 C CR6 0 123.259 103.897 -42.831 -NXG C7 C CR6 0 123.006 105.139 -43.423 -NXG C8 C CH2 0 123.990 110.245 -44.235 -NXG C10 C CH1 0 125.486 110.277 -44.538 -NXG C11 C CH2 0 127.569 111.625 -44.425 -NXG C12 C CH3 0 128.090 113.015 -44.169 -NXG C13 C CH2 0 126.154 111.379 -42.392 -NXG C14 C CH3 0 125.307 112.488 -41.831 -NXG C15 C CH2 0 126.093 108.890 -44.344 -NXG C16 C CH2 0 125.313 107.843 -45.124 -NXG C17 C CSP 0 125.072 102.130 -45.566 -NXG C18 C CSP 0 125.704 101.323 -46.175 -NXG C19 C CH2 0 126.486 100.333 -46.918 -NXG O2 O OH1 0 126.663 100.751 -48.260 -NXG I2 I I 0 122.603 103.544 -40.875 -NXG H1 H H 0 122.719 106.502 -42.052 -NXG H02 H H 0 124.101 102.072 -43.122 -NXG H21C H H 0 122.205 106.921 -45.330 -NXG H22C H H 0 123.418 106.699 -46.325 -NXG H031 H H 0 123.365 109.321 -45.971 -NXG H032 H H 0 122.355 109.117 -44.778 -NXG H3 H H 0 124.405 104.563 -46.300 -NXG H81C H H 0 123.849 110.097 -43.275 -NXG H82C H H 0 123.591 111.110 -44.472 -NXG H10 H H 0 125.556 110.473 -45.504 -NXG H111 H H 0 127.551 111.472 -45.401 -NXG H112 H H 0 128.197 110.971 -44.033 -NXG H121 H H 0 128.894 113.162 -44.694 -NXG H122 H H 0 128.298 113.116 -43.226 -NXG H123 H H 0 127.416 113.666 -44.423 -NXG H131 H H 0 127.067 111.464 -42.025 -NXG H132 H H 0 125.793 110.518 -42.076 -NXG H141 H H 0 125.265 112.407 -40.864 -NXG H142 H H 0 124.411 112.430 -42.200 -NXG H143 H H 0 125.698 113.345 -42.066 -NXG H151 H H 0 126.087 108.658 -43.390 -NXG H152 H H 0 127.027 108.894 -44.650 -NXG H161 H H 0 125.381 108.031 -46.076 -NXG H162 H H 0 125.704 106.967 -44.961 -NXG H191 H H 0 126.016 99.461 -46.904 -NXG H192 H H 0 127.371 100.220 -46.489 -NXG H2 H H 0 127.072 100.143 -48.687 +NXG C01 C01 C CR6 0 124.343 103.119 -44.799 +NXG C1 C1 C CR6 0 123.419 105.364 -44.727 +NXG N1 N1 N N30 0 123.922 107.815 -44.755 +NXG O1 O1 O OH1 0 122.337 106.137 -42.771 +NXG C02 C02 C CR16 0 123.915 102.887 -43.496 +NXG C2 C2 C CH2 0 123.163 106.705 -45.380 +NXG N2 N2 N N30 0 126.324 111.391 -43.772 +NXG C03 C03 C CH2 0 123.333 109.137 -45.044 +NXG C3 C3 C CR16 0 124.094 104.356 -45.398 +NXG C4 C4 C CR6 0 123.242 103.888 -42.807 +NXG C7 C7 C CR6 0 122.995 105.123 -43.412 +NXG C8 C8 C CH2 0 124.048 110.264 -44.249 +NXG C10 C10 C CH1 0 125.576 110.257 -44.478 +NXG C11 C11 C CH2 0 127.562 111.879 -44.460 +NXG C12 C12 C CH3 0 127.378 113.196 -45.182 +NXG C13 C13 C CH2 0 126.354 111.415 -42.272 +NXG C14 C14 C CH3 0 125.627 112.597 -41.668 +NXG C15 C15 C CH2 0 126.149 108.836 -44.289 +NXG C16 C16 C CH2 0 125.357 107.787 -45.103 +NXG C17 C17 C CSP 0 125.049 102.096 -45.538 +NXG C18 C18 C CSP 0 125.647 101.266 -46.153 +NXG C19 C19 C CH2 0 126.390 100.257 -46.910 +NXG O2 O2 O OH1 0 126.585 100.668 -48.239 +NXG I2 I2 I I 0 122.606 103.508 -40.846 +NXG H1 H1 H H 0 122.092 105.970 -41.973 +NXG H02 H02 H H 0 124.082 102.055 -43.091 +NXG H21C H21C H H 0 122.199 106.895 -45.330 +NXG H22C H22C H H 0 123.381 106.655 -46.338 +NXG H031 H031 H H 0 122.389 109.135 -44.798 +NXG H032 H032 H H 0 123.393 109.327 -46.001 +NXG H3 H3 H H 0 124.388 104.513 -46.282 +NXG H81C H81C H H 0 123.860 110.147 -43.285 +NXG H82C H82C H H 0 123.683 111.141 -44.524 +NXG H10 H10 H H 0 125.680 110.450 -45.429 +NXG H111 H111 H H 0 127.861 111.210 -45.110 +NXG H112 H112 H H 0 128.284 111.985 -43.808 +NXG H121 H121 H H 0 128.219 113.457 -45.603 +NXG H122 H122 H H 0 127.107 113.883 -44.544 +NXG H123 H123 H H 0 126.689 113.100 -45.867 +NXG H131 H131 H H 0 127.281 111.427 -41.959 +NXG H132 H132 H H 0 125.946 110.597 -41.923 +NXG H141 H141 H H 0 125.697 112.561 -40.695 +NXG H142 H142 H H 0 124.686 112.568 -41.926 +NXG H143 H143 H H 0 126.027 113.427 -41.991 +NXG H151 H151 H H 0 126.119 108.594 -43.331 +NXG H152 H152 H H 0 127.096 108.825 -44.575 +NXG H161 H161 H H 0 125.473 107.960 -46.058 +NXG H162 H162 H H 0 125.726 106.905 -44.913 +NXG H191 H191 H H 0 125.891 99.401 -46.900 +NXG H192 H192 H H 0 127.269 100.102 -46.481 +NXG H2 H2 H H 0 127.017 100.055 -48.631 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NXG C01 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|C<4>,1|I<1>} +NXG C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN[6]HH){1|C<2>,1|C<3>,1|I<1>} +NXG N1 N[6](C[6]C[6]HH)2(CC[6a]HH){1|C<4>,4|H<1>} +NXG O1 O(C[6a]C[6a]2)(H) +NXG C02 C[6a](C[6a]C[6a]C)(C[6a]C[6a]I)(H){1|C<3>,1|H<1>,1|O<2>} +NXG C2 C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +NXG N2 N(C[6]C[6]2H)(CCHH)2 +NXG C03 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +NXG C3 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|O<2>} +NXG C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(I){1|C<2>,1|C<3>,1|C<4>} +NXG C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]I)(OH){1|C<3>,2|H<1>} +NXG C8 C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +NXG C10 C[6](C[6]C[6]HH)2(NCC)(H){1|N<3>,4|H<1>} +NXG C11 C(NC[6]C)(CH3)(H)2 +NXG C12 C(CHHN)(H)3 +NXG C13 C(NC[6]C)(CH3)(H)2 +NXG C14 C(CHHN)(H)3 +NXG C15 C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +NXG C16 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +NXG C17 C(C[6a]C[6a]2)(CC) +NXG C18 C(CC[6a])(CHHO) +NXG C19 C(CC)(OH)(H)2 +NXG O2 O(CCHH)(H) +NXG I2 I(C[6a]C[6a]2) +NXG H1 H(OC[6a]) +NXG H02 H(C[6a]C[6a]2) +NXG H21C H(CC[6a]N[6]H) +NXG H22C H(CC[6a]N[6]H) +NXG H031 H(C[6]C[6]N[6]H) +NXG H032 H(C[6]C[6]N[6]H) +NXG H3 H(C[6a]C[6a]2) +NXG H81C H(C[6]C[6]2H) +NXG H82C H(C[6]C[6]2H) +NXG H10 H(C[6]C[6]2N) +NXG H111 H(CCHN) +NXG H112 H(CCHN) +NXG H121 H(CCHH) +NXG H122 H(CCHH) +NXG H123 H(CCHH) +NXG H131 H(CCHN) +NXG H132 H(CCHN) +NXG H141 H(CCHH) +NXG H142 H(CCHH) +NXG H143 H(CCHH) +NXG H151 H(C[6]C[6]2H) +NXG H152 H(C[6]C[6]2H) +NXG H161 H(C[6]C[6]N[6]H) +NXG H162 H(C[6]C[6]N[6]H) +NXG H191 H(CCHO) +NXG H192 H(CCHO) +NXG H2 H(OC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NXG C01 C02 DOUBLE y 1.394 0.0100 1.394 0.0100 -NXG C01 C3 SINGLE y 1.396 0.0119 1.396 0.0119 -NXG C01 C17 SINGLE n 1.440 0.0134 1.440 0.0134 -NXG C1 C2 SINGLE n 1.508 0.0100 1.508 0.0100 -NXG C1 C3 DOUBLE y 1.385 0.0100 1.385 0.0100 -NXG C1 C7 SINGLE y 1.398 0.0100 1.398 0.0100 -NXG N1 C2 SINGLE n 1.465 0.0100 1.465 0.0100 -NXG N1 C03 SINGLE n 1.458 0.0100 1.458 0.0100 -NXG N1 C16 SINGLE n 1.458 0.0100 1.458 0.0100 -NXG O1 C7 SINGLE n 1.374 0.0155 1.374 0.0155 -NXG C02 C4 SINGLE y 1.377 0.0200 1.377 0.0200 -NXG N2 C10 SINGLE n 1.475 0.0100 1.475 0.0100 -NXG N2 C11 SINGLE n 1.473 0.0100 1.473 0.0100 -NXG N2 C13 SINGLE n 1.473 0.0100 1.473 0.0100 -NXG C03 C8 SINGLE n 1.517 0.0183 1.517 0.0183 -NXG C4 C7 DOUBLE y 1.395 0.0100 1.395 0.0100 -NXG C4 I2 SINGLE n 2.092 0.0100 2.092 0.0100 -NXG C8 C10 SINGLE n 1.523 0.0100 1.523 0.0100 -NXG C10 C15 SINGLE n 1.523 0.0100 1.523 0.0100 -NXG C11 C12 SINGLE n 1.504 0.0200 1.504 0.0200 -NXG C13 C14 SINGLE n 1.504 0.0200 1.504 0.0200 -NXG C15 C16 SINGLE n 1.517 0.0183 1.517 0.0183 -NXG C17 C18 TRIPLE n 1.192 0.0100 1.192 0.0100 -NXG C18 C19 SINGLE n 1.464 0.0100 1.464 0.0100 -NXG C19 O2 SINGLE n 1.417 0.0200 1.417 0.0200 -NXG O1 H1 SINGLE n 0.966 0.0059 0.861 0.0200 -NXG C02 H02 SINGLE n 1.082 0.0130 0.942 0.0154 -NXG C2 H21C SINGLE n 1.089 0.0100 0.982 0.0103 -NXG C2 H22C SINGLE n 1.089 0.0100 0.982 0.0103 -NXG C03 H031 SINGLE n 1.089 0.0100 0.973 0.0129 -NXG C03 H032 SINGLE n 1.089 0.0100 0.973 0.0129 -NXG C3 H3 SINGLE n 1.082 0.0130 0.944 0.0123 -NXG C8 H81C SINGLE n 1.089 0.0100 0.982 0.0100 -NXG C8 H82C SINGLE n 1.089 0.0100 0.982 0.0100 -NXG C10 H10 SINGLE n 1.089 0.0100 0.988 0.0199 -NXG C11 H111 SINGLE n 1.089 0.0100 0.988 0.0200 -NXG C11 H112 SINGLE n 1.089 0.0100 0.988 0.0200 -NXG C12 H121 SINGLE n 1.089 0.0100 0.971 0.0145 -NXG C12 H122 SINGLE n 1.089 0.0100 0.971 0.0145 -NXG C12 H123 SINGLE n 1.089 0.0100 0.971 0.0145 -NXG C13 H131 SINGLE n 1.089 0.0100 0.988 0.0200 -NXG C13 H132 SINGLE n 1.089 0.0100 0.988 0.0200 -NXG C14 H141 SINGLE n 1.089 0.0100 0.971 0.0145 -NXG C14 H142 SINGLE n 1.089 0.0100 0.971 0.0145 -NXG C14 H143 SINGLE n 1.089 0.0100 0.971 0.0145 -NXG C15 H151 SINGLE n 1.089 0.0100 0.982 0.0100 -NXG C15 H152 SINGLE n 1.089 0.0100 0.982 0.0100 -NXG C16 H161 SINGLE n 1.089 0.0100 0.973 0.0129 -NXG C16 H162 SINGLE n 1.089 0.0100 0.973 0.0129 -NXG C19 H191 SINGLE n 1.089 0.0100 0.990 0.0100 -NXG C19 H192 SINGLE n 1.089 0.0100 0.990 0.0100 -NXG O2 H2 SINGLE n 0.970 0.0120 0.848 0.0200 +NXG C01 C02 DOUBLE y 1.392 0.0125 1.392 0.0125 +NXG C01 C3 SINGLE y 1.397 0.0116 1.397 0.0116 +NXG C01 C17 SINGLE n 1.446 0.0100 1.446 0.0100 +NXG C1 C2 SINGLE n 1.510 0.0100 1.510 0.0100 +NXG C1 C3 DOUBLE y 1.385 0.0100 1.385 0.0100 +NXG C1 C7 SINGLE y 1.401 0.0100 1.401 0.0100 +NXG N1 C2 SINGLE n 1.467 0.0103 1.467 0.0103 +NXG N1 C03 SINGLE n 1.460 0.0100 1.460 0.0100 +NXG N1 C16 SINGLE n 1.460 0.0100 1.460 0.0100 +NXG O1 C7 SINGLE n 1.364 0.0107 1.364 0.0107 +NXG C02 C4 SINGLE y 1.389 0.0100 1.389 0.0100 +NXG N2 C10 SINGLE n 1.483 0.0156 1.483 0.0156 +NXG N2 C11 SINGLE n 1.469 0.0131 1.469 0.0131 +NXG N2 C13 SINGLE n 1.469 0.0131 1.469 0.0131 +NXG C03 C8 SINGLE n 1.528 0.0200 1.528 0.0200 +NXG C4 C7 DOUBLE y 1.391 0.0108 1.391 0.0108 +NXG C4 I2 SINGLE n 2.094 0.0100 2.094 0.0100 +NXG C8 C10 SINGLE n 1.533 0.0106 1.533 0.0106 +NXG C10 C15 SINGLE n 1.533 0.0106 1.533 0.0106 +NXG C11 C12 SINGLE n 1.513 0.0100 1.513 0.0100 +NXG C13 C14 SINGLE n 1.513 0.0100 1.513 0.0100 +NXG C15 C16 SINGLE n 1.528 0.0200 1.528 0.0200 +NXG C17 C18 TRIPLE n 1.194 0.0100 1.194 0.0100 +NXG C18 C19 SINGLE n 1.464 0.0100 1.464 0.0100 +NXG C19 O2 SINGLE n 1.404 0.0200 1.404 0.0200 +NXG O1 H1 SINGLE n 0.966 0.0059 0.858 0.0200 +NXG C02 H02 SINGLE n 1.085 0.0150 0.941 0.0148 +NXG C2 H21C SINGLE n 1.092 0.0100 0.982 0.0141 +NXG C2 H22C SINGLE n 1.092 0.0100 0.982 0.0141 +NXG C03 H031 SINGLE n 1.092 0.0100 0.973 0.0187 +NXG C03 H032 SINGLE n 1.092 0.0100 0.973 0.0187 +NXG C3 H3 SINGLE n 1.085 0.0150 0.945 0.0132 +NXG C8 H81C SINGLE n 1.092 0.0100 0.989 0.0113 +NXG C8 H82C SINGLE n 1.092 0.0100 0.989 0.0113 +NXG C10 H10 SINGLE n 1.092 0.0100 0.972 0.0186 +NXG C11 H111 SINGLE n 1.092 0.0100 0.978 0.0200 +NXG C11 H112 SINGLE n 1.092 0.0100 0.978 0.0200 +NXG C12 H121 SINGLE n 1.092 0.0100 0.976 0.0140 +NXG C12 H122 SINGLE n 1.092 0.0100 0.976 0.0140 +NXG C12 H123 SINGLE n 1.092 0.0100 0.976 0.0140 +NXG C13 H131 SINGLE n 1.092 0.0100 0.978 0.0200 +NXG C13 H132 SINGLE n 1.092 0.0100 0.978 0.0200 +NXG C14 H141 SINGLE n 1.092 0.0100 0.976 0.0140 +NXG C14 H142 SINGLE n 1.092 0.0100 0.976 0.0140 +NXG C14 H143 SINGLE n 1.092 0.0100 0.976 0.0140 +NXG C15 H151 SINGLE n 1.092 0.0100 0.989 0.0113 +NXG C15 H152 SINGLE n 1.092 0.0100 0.989 0.0113 +NXG C16 H161 SINGLE n 1.092 0.0100 0.973 0.0187 +NXG C16 H162 SINGLE n 1.092 0.0100 0.973 0.0187 +NXG C19 H191 SINGLE n 1.092 0.0100 0.991 0.0199 +NXG C19 H192 SINGLE n 1.092 0.0100 0.991 0.0199 +NXG O2 H2 SINGLE n 0.972 0.0180 0.846 0.0200 loop_ _chem_comp_angle.comp_id @@ -141,100 +198,100 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NXG C02 C01 C3 119.267 1.50 -NXG C02 C01 C17 120.366 1.50 -NXG C3 C01 C17 120.366 1.50 -NXG C2 C1 C3 121.449 1.71 -NXG C2 C1 C7 120.577 1.50 -NXG C3 C1 C7 117.974 1.50 -NXG C2 N1 C03 110.624 1.50 -NXG C2 N1 C16 110.624 1.50 -NXG C03 N1 C16 109.879 1.50 -NXG C7 O1 H1 120.000 3.00 -NXG C01 C02 C4 120.015 1.50 -NXG C01 C02 H02 119.873 1.50 -NXG C4 C02 H02 120.112 1.50 -NXG C1 C2 N1 112.957 1.50 -NXG C1 C2 H21C 109.061 1.50 -NXG C1 C2 H22C 109.061 1.50 -NXG N1 C2 H21C 108.958 1.50 -NXG N1 C2 H22C 108.958 1.50 -NXG H21C C2 H22C 107.841 1.50 -NXG C10 N2 C11 112.905 1.50 -NXG C10 N2 C13 112.905 1.50 -NXG C11 N2 C13 113.025 2.96 -NXG N1 C03 C8 111.032 1.50 -NXG N1 C03 H031 109.373 1.50 -NXG N1 C03 H032 109.373 1.50 -NXG C8 C03 H031 109.494 1.50 -NXG C8 C03 H032 109.494 1.50 -NXG H031 C03 H032 108.159 1.50 -NXG C01 C3 C1 121.099 1.50 -NXG C01 C3 H3 119.861 1.50 -NXG C1 C3 H3 119.040 1.50 -NXG C02 C4 C7 121.160 1.50 -NXG C02 C4 I2 120.083 1.50 -NXG C7 C4 I2 118.757 1.50 -NXG C1 C7 O1 119.758 3.00 -NXG C1 C7 C4 120.484 1.50 -NXG O1 C7 C4 119.758 3.00 -NXG C03 C8 C10 110.795 1.50 -NXG C03 C8 H81C 109.507 1.50 -NXG C03 C8 H82C 109.507 1.50 -NXG C10 C8 H81C 109.341 1.50 -NXG C10 C8 H82C 109.341 1.50 -NXG H81C C8 H82C 108.048 1.50 -NXG N2 C10 C8 114.485 2.28 -NXG N2 C10 C15 114.485 2.28 -NXG N2 C10 H10 106.228 1.50 -NXG C8 C10 C15 110.769 1.50 -NXG C8 C10 H10 107.655 1.50 -NXG C15 C10 H10 107.655 1.50 -NXG N2 C11 C12 114.065 1.62 -NXG N2 C11 H111 108.820 1.50 -NXG N2 C11 H112 108.820 1.50 -NXG C12 C11 H111 109.143 1.50 -NXG C12 C11 H112 109.143 1.50 -NXG H111 C11 H112 107.881 1.50 -NXG C11 C12 H121 109.510 1.50 -NXG C11 C12 H122 109.510 1.50 -NXG C11 C12 H123 109.510 1.50 -NXG H121 C12 H122 109.415 1.50 -NXG H121 C12 H123 109.415 1.50 -NXG H122 C12 H123 109.415 1.50 -NXG N2 C13 C14 114.065 1.62 -NXG N2 C13 H131 108.820 1.50 -NXG N2 C13 H132 108.820 1.50 -NXG C14 C13 H131 109.143 1.50 -NXG C14 C13 H132 109.143 1.50 -NXG H131 C13 H132 107.881 1.50 -NXG C13 C14 H141 109.510 1.50 -NXG C13 C14 H142 109.510 1.50 -NXG C13 C14 H143 109.510 1.50 -NXG H141 C14 H142 109.415 1.50 -NXG H141 C14 H143 109.415 1.50 -NXG H142 C14 H143 109.415 1.50 -NXG C10 C15 C16 110.795 1.50 -NXG C10 C15 H151 109.341 1.50 -NXG C10 C15 H152 109.341 1.50 -NXG C16 C15 H151 109.507 1.50 -NXG C16 C15 H152 109.507 1.50 -NXG H151 C15 H152 108.048 1.50 -NXG N1 C16 C15 111.032 1.50 -NXG N1 C16 H161 109.373 1.50 -NXG N1 C16 H162 109.373 1.50 -NXG C15 C16 H161 109.494 1.50 -NXG C15 C16 H162 109.494 1.50 -NXG H161 C16 H162 108.159 1.50 -NXG C01 C17 C18 177.148 2.11 -NXG C17 C18 C19 180.000 3.00 -NXG C18 C19 O2 109.984 1.89 -NXG C18 C19 H191 109.370 1.50 -NXG C18 C19 H192 109.370 1.50 -NXG O2 C19 H191 109.175 1.50 -NXG O2 C19 H192 109.175 1.50 -NXG H191 C19 H192 108.291 1.50 -NXG C19 O2 H2 109.016 3.00 +NXG C02 C01 C3 119.441 1.50 +NXG C02 C01 C17 120.644 1.67 +NXG C3 C01 C17 119.915 1.50 +NXG C2 C1 C3 121.012 2.67 +NXG C2 C1 C7 120.723 1.50 +NXG C3 C1 C7 118.265 1.50 +NXG C2 N1 C03 110.531 1.50 +NXG C2 N1 C16 110.531 1.50 +NXG C03 N1 C16 109.985 1.50 +NXG C7 O1 H1 109.213 3.00 +NXG C01 C02 C4 119.477 1.50 +NXG C01 C02 H02 119.810 1.50 +NXG C4 C02 H02 120.713 3.00 +NXG C1 C2 N1 112.986 1.50 +NXG C1 C2 H21C 109.156 1.50 +NXG C1 C2 H22C 109.156 1.50 +NXG N1 C2 H21C 108.907 1.50 +NXG N1 C2 H22C 108.907 1.50 +NXG H21C C2 H22C 107.874 3.00 +NXG C10 N2 C11 112.879 2.26 +NXG C10 N2 C13 112.879 2.26 +NXG C11 N2 C13 111.336 3.00 +NXG N1 C03 C8 110.962 1.50 +NXG N1 C03 H031 109.362 1.50 +NXG N1 C03 H032 109.362 1.50 +NXG C8 C03 H031 109.461 1.50 +NXG C8 C03 H032 109.461 1.50 +NXG H031 C03 H032 108.220 1.50 +NXG C01 C3 C1 121.080 1.50 +NXG C01 C3 H3 119.834 1.50 +NXG C1 C3 H3 119.086 1.50 +NXG C02 C4 C7 121.308 1.50 +NXG C02 C4 I2 119.878 1.50 +NXG C7 C4 I2 118.814 1.50 +NXG C1 C7 O1 119.754 3.00 +NXG C1 C7 C4 120.428 1.63 +NXG O1 C7 C4 119.817 1.50 +NXG C03 C8 C10 110.411 1.50 +NXG C03 C8 H81C 109.588 1.50 +NXG C03 C8 H82C 109.588 1.50 +NXG C10 C8 H81C 109.360 1.50 +NXG C10 C8 H82C 109.360 1.50 +NXG H81C C8 H82C 108.077 1.50 +NXG N2 C10 C8 114.511 3.00 +NXG N2 C10 C15 114.511 3.00 +NXG N2 C10 H10 106.265 1.50 +NXG C8 C10 C15 110.630 1.50 +NXG C8 C10 H10 107.760 1.78 +NXG C15 C10 H10 107.760 1.78 +NXG N2 C11 C12 114.450 2.45 +NXG N2 C11 H111 108.760 1.50 +NXG N2 C11 H112 108.760 1.50 +NXG C12 C11 H111 108.986 1.50 +NXG C12 C11 H112 108.986 1.50 +NXG H111 C11 H112 107.842 1.50 +NXG C11 C12 H121 109.525 1.50 +NXG C11 C12 H122 109.525 1.50 +NXG C11 C12 H123 109.525 1.50 +NXG H121 C12 H122 109.405 1.50 +NXG H121 C12 H123 109.405 1.50 +NXG H122 C12 H123 109.405 1.50 +NXG N2 C13 C14 114.450 2.45 +NXG N2 C13 H131 108.760 1.50 +NXG N2 C13 H132 108.760 1.50 +NXG C14 C13 H131 108.986 1.50 +NXG C14 C13 H132 108.986 1.50 +NXG H131 C13 H132 107.842 1.50 +NXG C13 C14 H141 109.525 1.50 +NXG C13 C14 H142 109.525 1.50 +NXG C13 C14 H143 109.525 1.50 +NXG H141 C14 H142 109.405 1.50 +NXG H141 C14 H143 109.405 1.50 +NXG H142 C14 H143 109.405 1.50 +NXG C10 C15 C16 110.411 1.50 +NXG C10 C15 H151 109.360 1.50 +NXG C10 C15 H152 109.360 1.50 +NXG C16 C15 H151 109.588 1.50 +NXG C16 C15 H152 109.588 1.50 +NXG H151 C15 H152 108.077 1.50 +NXG N1 C16 C15 110.962 1.50 +NXG N1 C16 H161 109.362 1.50 +NXG N1 C16 H162 109.362 1.50 +NXG C15 C16 H161 109.461 1.50 +NXG C15 C16 H162 109.461 1.50 +NXG H161 C16 H162 108.220 1.50 +NXG C01 C17 C18 180.000 3.00 +NXG C17 C18 C19 180.000 3.00 +NXG C18 C19 O2 110.212 3.00 +NXG C18 C19 H191 109.299 1.50 +NXG C18 C19 H192 109.299 1.50 +NXG O2 C19 H191 109.176 1.65 +NXG O2 C19 H192 109.176 1.65 +NXG H191 C19 H192 107.686 1.50 +NXG C19 O2 H2 107.298 3.00 loop_ _chem_comp_tor.comp_id @@ -246,30 +303,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -NXG other_tor_1 C18 C17 C01 C02 90.000 10.0 1 -NXG const_sp2_sp2_3 C17 C01 C02 C4 180.000 5.0 2 -NXG const_23 C17 C01 C3 C1 180.000 10.0 2 -NXG sp3_sp3_22 N2 C10 C8 C03 180.000 10.0 3 -NXG sp3_sp3_28 N2 C10 C15 C16 180.000 10.0 3 -NXG sp3_sp3_73 N2 C11 C12 H121 180.000 10.0 3 -NXG sp3_sp3_82 N2 C13 C14 H141 180.000 10.0 3 -NXG sp3_sp3_34 C10 C15 C16 N1 60.000 10.0 3 -NXG other_tor_3 C01 C17 C18 C19 180.000 10.0 1 -NXG const_16 C2 C1 C7 O1 0.000 10.0 2 -NXG sp2_sp3_2 C3 C1 C2 N1 -90.000 10.0 6 -NXG const_19 C2 C1 C3 C01 180.000 10.0 2 -NXG sp3_sp3_91 C17 C18 C19 O2 180.000 10.0 3 -NXG sp3_sp3_94 C18 C19 O2 H2 180.000 10.0 3 -NXG sp3_sp3_50 C15 C16 N1 C2 -60.000 10.0 3 -NXG sp3_sp3_44 C1 C2 N1 C03 -60.000 10.0 3 -NXG sp3_sp3_2 C8 C03 N1 C2 180.000 10.0 3 -NXG sp2_sp2_1 C1 C7 O1 H1 180.000 5.0 2 -NXG const_sp2_sp2_6 C01 C02 C4 I2 180.000 5.0 2 -NXG sp3_sp3_58 C8 C10 N2 C11 180.000 10.0 3 -NXG sp3_sp3_62 C12 C11 N2 C13 -60.000 10.0 3 -NXG sp3_sp3_67 C14 C13 N2 C11 180.000 10.0 3 -NXG sp3_sp3_7 N1 C03 C8 C10 -60.000 10.0 3 -NXG const_12 I2 C4 C7 O1 0.000 10.0 2 +NXG const_0 C17 C01 C02 C4 180.000 0.0 1 +NXG const_1 C17 C01 C3 C1 180.000 0.0 1 +NXG sp3_sp3_1 N2 C10 C8 C03 180.000 10.0 3 +NXG sp3_sp3_2 N2 C10 C15 C16 180.000 10.0 3 +NXG sp3_sp3_3 N2 C11 C12 H121 180.000 10.0 3 +NXG sp3_sp3_4 N2 C13 C14 H141 180.000 10.0 3 +NXG sp3_sp3_5 C10 C15 C16 N1 60.000 10.0 3 +NXG const_2 C2 C1 C7 O1 0.000 0.0 1 +NXG sp2_sp3_1 C3 C1 C2 N1 -90.000 20.0 6 +NXG const_3 C2 C1 C3 C01 180.000 0.0 1 +NXG sp3_sp3_6 C18 C19 O2 H2 180.000 10.0 3 +NXG sp3_sp3_7 C15 C16 N1 C2 -60.000 10.0 3 +NXG sp3_sp3_8 C1 C2 N1 C03 -60.000 10.0 3 +NXG sp3_sp3_9 C8 C03 N1 C2 180.000 10.0 3 +NXG sp2_sp2_1 C1 C7 O1 H1 180.000 5.0 2 +NXG const_4 C01 C02 C4 I2 180.000 0.0 1 +NXG sp3_sp3_10 C8 C10 N2 C11 180.000 10.0 3 +NXG sp3_sp3_11 C12 C11 N2 C13 -60.000 10.0 3 +NXG sp3_sp3_12 C14 C13 N2 C11 180.000 10.0 3 +NXG sp3_sp3_13 N1 C03 C8 C10 -60.000 10.0 3 +NXG const_5 I2 C4 C7 O1 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -279,9 +333,9 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -NXG chir_1 N1 C2 C03 C16 both -NXG chir_2 N2 C10 C11 C13 both -NXG chir_3 C10 N2 C8 C15 both +NXG chir_1 N1 C2 C03 C16 both +NXG chir_2 N2 C10 C11 C13 both +NXG chir_3 C10 N2 C8 C15 both loop_ _chem_comp_plane_atom.comp_id @@ -290,16 +344,34 @@ _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd NXG plan-1 C01 0.020 NXG plan-1 C02 0.020 -NXG plan-1 C1 0.020 +NXG plan-1 C1 0.020 NXG plan-1 C17 0.020 -NXG plan-1 C2 0.020 -NXG plan-1 C3 0.020 -NXG plan-1 C4 0.020 -NXG plan-1 C7 0.020 +NXG plan-1 C2 0.020 +NXG plan-1 C3 0.020 +NXG plan-1 C4 0.020 +NXG plan-1 C7 0.020 NXG plan-1 H02 0.020 -NXG plan-1 H3 0.020 -NXG plan-1 I2 0.020 -NXG plan-1 O1 0.020 +NXG plan-1 H3 0.020 +NXG plan-1 I2 0.020 +NXG plan-1 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +NXG ring-1 C01 YES +NXG ring-1 C1 YES +NXG ring-1 C02 YES +NXG ring-1 C3 YES +NXG ring-1 C4 YES +NXG ring-1 C7 YES +NXG ring-2 N1 NO +NXG ring-2 C03 NO +NXG ring-2 C8 NO +NXG ring-2 C10 NO +NXG ring-2 C15 NO +NXG ring-2 C16 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -307,20 +379,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -NXG SMILES ACDLabs 12.01 Ic1c(O)c(cc(C#CCO)c1)CN2CCC(N(CC)CC)CC2 -NXG InChI InChI 1.03 InChI=1S/C19H27IN2O2/c1-3-22(4-2)17-7-9-21(10-8-17)14-16-12-15(6-5-11-23)13-18(20)19(16)24/h12-13,17,23-24H,3-4,7-11,14H2,1-2H3 -NXG InChIKey InChI 1.03 IDHNPNUDNMDQEU-UHFFFAOYSA-N -NXG SMILES_CANONICAL CACTVS 3.385 CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCO -NXG SMILES CACTVS 3.385 CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCO -NXG SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCO -NXG SMILES "OpenEye OEToolkits" 1.9.2 CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCO +NXG SMILES ACDLabs 12.01 "Ic1c(O)c(cc(C#CCO)c1)CN2CCC(N(CC)CC)CC2" +NXG InChI InChI 1.03 "InChI=1S/C19H27IN2O2/c1-3-22(4-2)17-7-9-21(10-8-17)14-16-12-15(6-5-11-23)13-18(20)19(16)24/h12-13,17,23-24H,3-4,7-11,14H2,1-2H3" +NXG InChIKey InChI 1.03 IDHNPNUDNMDQEU-UHFFFAOYSA-N +NXG SMILES_CANONICAL CACTVS 3.385 "CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCO" +NXG SMILES CACTVS 3.385 "CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCO" +NXG SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCO" +NXG SMILES "OpenEye OEToolkits" 1.9.2 "CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCO" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -NXG acedrg 243 "dictionary generator" -NXG acedrg_database 11 "data source" -NXG rdkit 2017.03.2 "Chemoinformatics tool" -NXG refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NXG acedrg 326 "dictionary generator" +NXG acedrg_database 12 "data source" +NXG rdkit 2023.03.3 "Chemoinformatics tool" +NXG servalcat 0.4.120 'optimization tool' diff --git a/n/NXV.cif b/n/NXV.cif index bd07291dd..f004832df 100644 --- a/n/NXV.cif +++ b/n/NXV.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,104 +7,148 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NXV NXV "2-[(3,4-dichlorobenzyl)sulfanyl]-4-(4-hydroxybut-1-yn-1-yl)benzoic acid" NON-POLYMER 37 24 . -# +NXV NXV "2-[(3,4-dichlorobenzyl)sulfanyl]-4-(4-hydroxybut-1-yn-1-yl)benzoic acid" NON-POLYMER 37 24 . + data_comp_NXV -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NXV C1 C CR6 0 19.800 28.876 64.473 -NXV C2 C CR16 0 20.974 29.621 64.606 -NXV C3 C CR16 0 21.603 30.144 63.491 -NXV C4 C CR6 0 21.080 29.941 62.210 -NXV C5 C CR6 0 19.892 29.183 62.065 -NXV C6 C CR16 0 19.261 28.663 63.200 -NXV C7 C CSP 0 19.146 28.336 65.636 -NXV C8 C CSP 0 18.555 27.936 66.588 -NXV C9 C CH2 0 17.772 27.514 67.756 -NXV S10 S S2 0 19.154 28.885 60.481 -NXV C11 C CH2 0 17.741 29.926 60.050 -NXV C12 C CR6 0 17.100 29.517 58.747 -NXV C13 C CR16 0 17.212 30.318 57.617 -NXV C14 C CR16 0 16.621 29.953 56.419 -NXV C15 C CR6 0 15.901 28.774 56.343 -NXV C16 C CR6 0 15.778 27.967 57.464 -NXV C17 C CR16 0 16.372 28.337 58.661 -NXV CL18 CL CL 0 14.886 26.488 57.399 -NXV CL19 CL CL 0 15.169 28.332 54.839 -NXV C20 C C 0 21.811 30.536 61.041 -NXV O21 O O 0 22.533 29.783 60.363 -NXV O22 O OC -1 21.656 31.749 60.815 -NXV C23 C CH2 0 18.380 27.988 69.008 -NXV O24 O OH1 0 18.313 29.404 69.138 -NXV H2 H H 0 21.340 29.768 65.461 -NXV H3 H H 0 22.394 30.643 63.594 -NXV H6 H H 0 18.475 28.167 63.107 -NXV H9 H H 0 17.715 26.531 67.774 -NXV H9A H H 0 16.858 27.871 67.683 -NXV H11 H H 0 18.042 30.854 59.991 -NXV H11A H H 0 17.080 29.870 60.769 -NXV H13 H H 0 17.701 31.122 57.664 -NXV H14 H H 0 16.706 30.501 55.660 -NXV H17 H H 0 16.286 27.788 59.416 -NXV H23 H H 0 19.318 27.706 69.037 -NXV H23A H H 0 17.916 27.574 69.766 -NXV HO24 H H 0 18.786 29.636 69.799 +NXV C1 C1 C CR6 0 2.147 0.846 -1.232 +NXV C2 C2 C CR16 0 1.958 2.163 -1.632 +NXV C3 C3 C CR16 0 0.696 2.719 -1.630 +NXV C4 C4 C CR6 0 -0.435 1.975 -1.269 +NXV C5 C5 C CR6 0 -0.249 0.615 -0.909 +NXV C6 C6 C CR16 0 1.040 0.088 -0.852 +NXV C7 C7 C CSP 0 3.474 0.273 -1.212 +NXV C8 C8 C CSP 0 4.574 -0.189 -1.201 +NXV C9 C9 C CH2 0 5.930 -0.749 -1.194 +NXV S10 S10 S S2 0 -1.501 -0.500 -0.319 +NXV C11 C11 C CH2 0 -2.737 0.137 0.868 +NXV C12 C12 C CR6 0 -3.834 -0.889 1.057 +NXV C13 C13 C CR16 0 -3.619 -2.016 1.833 +NXV C14 C14 C CR16 0 -4.609 -2.961 2.016 +NXV C15 C15 C CR6 0 -5.839 -2.782 1.416 +NXV C16 C16 C CR6 0 -6.069 -1.660 0.639 +NXV C17 C17 C CR16 0 -5.073 -0.717 0.458 +NXV CL18 CL18 CL CL 0 -7.599 -1.412 -0.123 +NXV CL19 CL19 CL CL 0 -7.072 -3.971 1.652 +NXV C20 C20 C C 0 -1.768 2.679 -1.349 +NXV O21 O21 O O 0 -2.796 2.040 -1.674 +NXV O22 O22 O OC -1 -1.832 3.898 -1.037 +NXV C23 C23 C CH2 0 6.932 0.243 -0.776 +NXV O24 O24 O OH1 0 6.800 0.594 0.593 +NXV H2 H2 H H 0 2.699 2.685 -1.891 +NXV H3 H3 H H 0 0.585 3.605 -1.927 +NXV H6 H6 H H 0 1.162 -0.800 -0.581 +NXV H9 H9 H H 0 6.153 -1.072 -2.091 +NXV H9A H9A H H 0 5.962 -1.514 -0.582 +NXV H11 H11 H H 0 -3.118 0.976 0.545 +NXV H11A H11A H H 0 -2.303 0.314 1.727 +NXV H13 H13 H H 0 -2.779 -2.142 2.245 +NXV H14 H14 H H 0 -4.450 -3.721 2.545 +NXV H17 H17 H H 0 -5.236 0.035 -0.067 +NXV H23 H23 H H 0 6.835 1.048 -1.326 +NXV H23A H23A H H 0 7.828 -0.122 -0.930 +NXV HO24 HO24 H H 0 7.394 1.163 0.789 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NXV C1 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|H<1>,1|S<2>} +NXV C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +NXV C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|S<2>} +NXV C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,2|H<1>} +NXV C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<2>,1|C<3>,1|H<1>} +NXV C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +NXV C7 C(C[6a]C[6a]2)(CC) +NXV C8 C(CC[6a])(CCHH) +NXV C9 C(CHHO)(CC)(H)2 +NXV S10 S(C[6a]C[6a]2)(CC[6a]HH) +NXV C11 C(C[6a]C[6a]2)(SC[6a])(H)2 +NXV C12 C[6a](C[6a]C[6a]H)2(CHHS){1|Cl<1>,1|C<3>,1|H<1>} +NXV C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|H<1>} +NXV C14 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|C<4>} +NXV C15 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(Cl){1|C<3>,2|H<1>} +NXV C16 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(Cl){1|C<3>,1|C<4>,1|H<1>} +NXV C17 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|Cl<1>,1|C<3>,1|H<1>} +NXV CL18 Cl(C[6a]C[6a]2) +NXV CL19 Cl(C[6a]C[6a]2) +NXV C20 C(C[6a]C[6a]2)(O)2 +NXV O21 O(CC[6a]O) +NXV O22 O(CC[6a]O) +NXV C23 C(CCHH)(OH)(H)2 +NXV O24 O(CCHH)(H) +NXV H2 H(C[6a]C[6a]2) +NXV H3 H(C[6a]C[6a]2) +NXV H6 H(C[6a]C[6a]2) +NXV H9 H(CCCH) +NXV H9A H(CCCH) +NXV H11 H(CC[6a]HS) +NXV H11A H(CC[6a]HS) +NXV H13 H(C[6a]C[6a]2) +NXV H14 H(C[6a]C[6a]2) +NXV H17 H(C[6a]C[6a]2) +NXV H23 H(CCHO) +NXV H23A H(CCHO) +NXV HO24 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NXV C1 C6 DOUBLE y 1.394 0.0100 1.394 0.0100 -NXV C1 C2 SINGLE y 1.394 0.0102 1.394 0.0102 -NXV C1 C7 SINGLE n 1.440 0.0134 1.440 0.0134 -NXV C2 C3 DOUBLE y 1.381 0.0100 1.381 0.0100 -NXV C3 C4 SINGLE y 1.396 0.0100 1.396 0.0100 -NXV C4 C20 SINGLE n 1.498 0.0200 1.498 0.0200 -NXV C4 C5 DOUBLE y 1.411 0.0100 1.411 0.0100 -NXV C5 S10 SINGLE n 1.772 0.0127 1.772 0.0127 -NXV C5 C6 SINGLE y 1.392 0.0125 1.392 0.0125 -NXV C7 C8 TRIPLE n 1.190 0.0100 1.190 0.0100 -NXV C8 C9 SINGLE n 1.468 0.0104 1.468 0.0104 -NXV C9 C23 SINGLE n 1.469 0.0200 1.469 0.0200 -NXV S10 C11 SINGLE n 1.809 0.0191 1.809 0.0191 -NXV C11 C12 SINGLE n 1.508 0.0159 1.508 0.0159 -NXV C12 C13 DOUBLE y 1.385 0.0109 1.385 0.0109 -NXV C12 C17 SINGLE y 1.385 0.0106 1.385 0.0106 -NXV C13 C14 SINGLE y 1.382 0.0100 1.382 0.0100 -NXV C14 C15 DOUBLE y 1.380 0.0100 1.380 0.0100 -NXV C15 CL19 SINGLE n 1.730 0.0100 1.730 0.0100 -NXV C15 C16 SINGLE y 1.383 0.0100 1.383 0.0100 -NXV C16 CL18 SINGLE n 1.729 0.0117 1.729 0.0117 -NXV C16 C17 DOUBLE y 1.382 0.0100 1.382 0.0100 -NXV C20 O21 DOUBLE n 1.244 0.0200 1.244 0.0200 -NXV C20 O22 SINGLE n 1.244 0.0200 1.244 0.0200 -NXV C23 O24 SINGLE n 1.423 0.0200 1.423 0.0200 -NXV C2 H2 SINGLE n 1.082 0.0130 0.941 0.0168 -NXV C3 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -NXV C6 H6 SINGLE n 1.082 0.0130 0.934 0.0100 -NXV C9 H9 SINGLE n 1.089 0.0100 0.984 0.0100 -NXV C9 H9A SINGLE n 1.089 0.0100 0.984 0.0100 -NXV C11 H11 SINGLE n 1.089 0.0100 0.978 0.0100 -NXV C11 H11A SINGLE n 1.089 0.0100 0.978 0.0100 -NXV C13 H13 SINGLE n 1.082 0.0130 0.943 0.0173 -NXV C14 H14 SINGLE n 1.082 0.0130 0.939 0.0109 -NXV C17 H17 SINGLE n 1.082 0.0130 0.937 0.0118 -NXV C23 H23 SINGLE n 1.089 0.0100 0.980 0.0168 -NXV C23 H23A SINGLE n 1.089 0.0100 0.980 0.0168 -NXV O24 HO24 SINGLE n 0.970 0.0120 0.846 0.0200 +NXV C1 C6 DOUBLE y 1.395 0.0100 1.395 0.0100 +NXV C1 C2 SINGLE y 1.393 0.0121 1.393 0.0121 +NXV C1 C7 SINGLE n 1.446 0.0100 1.446 0.0100 +NXV C2 C3 DOUBLE y 1.381 0.0100 1.381 0.0100 +NXV C3 C4 SINGLE y 1.397 0.0100 1.397 0.0100 +NXV C4 C20 SINGLE n 1.503 0.0100 1.503 0.0100 +NXV C4 C5 DOUBLE y 1.409 0.0100 1.409 0.0100 +NXV C5 S10 SINGLE n 1.771 0.0100 1.771 0.0100 +NXV C5 C6 SINGLE y 1.390 0.0135 1.390 0.0135 +NXV C7 C8 TRIPLE n 1.193 0.0100 1.193 0.0100 +NXV C8 C9 SINGLE n 1.467 0.0100 1.467 0.0100 +NXV C9 C23 SINGLE n 1.469 0.0200 1.469 0.0200 +NXV S10 C11 SINGLE n 1.816 0.0200 1.816 0.0200 +NXV C11 C12 SINGLE n 1.509 0.0154 1.509 0.0154 +NXV C12 C13 DOUBLE y 1.385 0.0110 1.385 0.0110 +NXV C12 C17 SINGLE y 1.385 0.0109 1.385 0.0109 +NXV C13 C14 SINGLE y 1.381 0.0100 1.381 0.0100 +NXV C14 C15 DOUBLE y 1.381 0.0118 1.381 0.0118 +NXV C15 CL19 SINGLE n 1.729 0.0147 1.729 0.0147 +NXV C15 C16 SINGLE y 1.384 0.0100 1.384 0.0100 +NXV C16 CL18 SINGLE n 1.727 0.0182 1.727 0.0182 +NXV C16 C17 DOUBLE y 1.383 0.0100 1.383 0.0100 +NXV C20 O21 DOUBLE n 1.255 0.0175 1.255 0.0175 +NXV C20 O22 SINGLE n 1.255 0.0175 1.255 0.0175 +NXV C23 O24 SINGLE n 1.420 0.0200 1.420 0.0200 +NXV C2 H2 SINGLE n 1.085 0.0150 0.943 0.0163 +NXV C3 H3 SINGLE n 1.085 0.0150 0.942 0.0169 +NXV C6 H6 SINGLE n 1.085 0.0150 0.937 0.0100 +NXV C9 H9 SINGLE n 1.092 0.0100 0.979 0.0200 +NXV C9 H9A SINGLE n 1.092 0.0100 0.979 0.0200 +NXV C11 H11 SINGLE n 1.092 0.0100 0.978 0.0109 +NXV C11 H11A SINGLE n 1.092 0.0100 0.978 0.0109 +NXV C13 H13 SINGLE n 1.085 0.0150 0.944 0.0143 +NXV C14 H14 SINGLE n 1.085 0.0150 0.940 0.0157 +NXV C17 H17 SINGLE n 1.085 0.0150 0.932 0.0100 +NXV C23 H23 SINGLE n 1.092 0.0100 0.980 0.0164 +NXV C23 H23A SINGLE n 1.092 0.0100 0.980 0.0164 +NXV O24 HO24 SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -113,67 +156,68 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NXV C6 C1 C2 119.407 1.50 -NXV C6 C1 C7 120.333 1.50 -NXV C2 C1 C7 120.260 1.50 -NXV C1 C2 C3 120.791 1.50 -NXV C1 C2 H2 119.656 1.50 -NXV C3 C2 H2 119.553 1.50 -NXV C2 C3 C4 121.285 1.50 -NXV C2 C3 H3 119.550 1.50 -NXV C4 C3 H3 119.166 1.50 -NXV C3 C4 C20 118.372 1.50 -NXV C3 C4 C5 119.383 1.58 -NXV C20 C4 C5 122.245 1.50 -NXV C4 C5 S10 120.372 2.83 -NXV C4 C5 C6 119.255 1.50 -NXV S10 C5 C6 120.372 2.83 -NXV C1 C6 C5 119.879 1.50 -NXV C1 C6 H6 120.104 1.50 -NXV C5 C6 H6 120.017 1.50 -NXV C1 C7 C8 177.148 2.11 -NXV C7 C8 C9 176.729 1.94 -NXV C8 C9 C23 110.326 2.62 -NXV C8 C9 H9 108.676 3.00 -NXV C8 C9 H9A 108.676 3.00 -NXV C23 C9 H9 109.101 1.50 -NXV C23 C9 H9A 109.101 1.50 -NXV H9 C9 H9A 107.947 1.50 -NXV C5 S10 C11 120.000 3.00 -NXV S10 C11 C12 111.115 3.00 -NXV S10 C11 H11 109.066 1.50 -NXV S10 C11 H11A 109.066 1.50 -NXV C12 C11 H11 109.784 1.50 -NXV C12 C11 H11A 109.784 1.50 -NXV H11 C11 H11A 108.231 1.50 -NXV C11 C12 C13 120.779 1.50 -NXV C11 C12 C17 120.420 1.50 -NXV C13 C12 C17 118.801 1.50 -NXV C12 C13 C14 121.329 1.50 -NXV C12 C13 H13 119.421 1.50 -NXV C14 C13 H13 119.250 1.50 -NXV C13 C14 C15 119.679 1.50 -NXV C13 C14 H14 120.404 1.50 -NXV C15 C14 H14 119.916 1.50 -NXV C14 C15 CL19 119.103 1.50 -NXV C14 C15 C16 119.920 1.50 -NXV CL19 C15 C16 120.977 1.50 -NXV C15 C16 CL18 120.820 1.50 -NXV C15 C16 C17 120.253 1.50 -NXV CL18 C16 C17 118.927 1.50 -NXV C12 C17 C16 120.017 1.50 -NXV C12 C17 H17 119.852 1.50 -NXV C16 C17 H17 120.131 1.50 -NXV C4 C20 O21 117.843 1.50 -NXV C4 C20 O22 117.843 1.50 -NXV O21 C20 O22 124.314 1.50 -NXV C9 C23 O24 112.505 3.00 -NXV C9 C23 H23 109.205 1.50 -NXV C9 C23 H23A 109.205 1.50 -NXV O24 C23 H23 109.258 1.50 -NXV O24 C23 H23A 109.258 1.50 -NXV H23 C23 H23A 108.120 1.50 -NXV C23 O24 HO24 108.576 2.78 +NXV C6 C1 C2 119.308 1.50 +NXV C6 C1 C7 120.360 1.67 +NXV C2 C1 C7 120.332 1.50 +NXV C1 C2 C3 120.635 1.50 +NXV C1 C2 H2 119.727 1.50 +NXV C3 C2 H2 119.638 1.50 +NXV C2 C3 C4 121.237 1.50 +NXV C2 C3 H3 119.591 1.50 +NXV C4 C3 H3 119.175 1.50 +NXV C3 C4 C20 118.568 1.50 +NXV C3 C4 C5 119.246 1.50 +NXV C20 C4 C5 122.186 1.50 +NXV C4 C5 S10 120.425 1.50 +NXV C4 C5 C6 119.062 1.50 +NXV S10 C5 C6 120.513 3.00 +NXV C1 C6 C5 120.508 1.50 +NXV C1 C6 H6 119.787 1.50 +NXV C5 C6 H6 119.705 1.50 +NXV C1 C7 C8 180.000 3.00 +NXV C7 C8 C9 180.000 3.00 +NXV C8 C9 C23 111.502 3.00 +NXV C8 C9 H9 109.376 1.50 +NXV C8 C9 H9A 109.376 1.50 +NXV C23 C9 H9 109.101 1.50 +NXV C23 C9 H9A 109.101 1.50 +NXV H9 C9 H9A 107.920 1.50 +NXV C5 S10 C11 103.882 3.00 +NXV S10 C11 C12 109.075 3.00 +NXV S10 C11 H11 109.685 1.50 +NXV S10 C11 H11A 109.685 1.50 +NXV C12 C11 H11 109.674 1.50 +NXV C12 C11 H11A 109.674 1.50 +NXV H11 C11 H11A 108.282 1.50 +NXV C11 C12 C13 120.681 1.50 +NXV C11 C12 C17 120.377 1.54 +NXV C13 C12 C17 118.943 1.50 +NXV C12 C13 C14 121.377 1.50 +NXV C12 C13 H13 119.380 1.50 +NXV C14 C13 H13 119.243 1.50 +NXV C13 C14 C15 119.676 1.50 +NXV C13 C14 H14 120.411 1.50 +NXV C15 C14 H14 119.913 1.50 +NXV C14 C15 CL19 119.150 1.50 +NXV C14 C15 C16 119.855 1.50 +NXV CL19 C15 C16 120.995 1.50 +NXV C15 C16 CL18 120.857 1.50 +NXV C15 C16 C17 120.220 1.50 +NXV CL18 C16 C17 118.923 1.50 +NXV C12 C17 C16 119.930 1.50 +NXV C12 C17 H17 120.029 1.50 +NXV C16 C17 H17 120.041 1.50 +NXV C4 C20 O21 117.869 2.81 +NXV C4 C20 O22 117.869 2.81 +NXV O21 C20 O22 124.263 2.43 +NXV C9 C23 O24 112.222 1.50 +NXV C9 C23 H23 109.205 1.50 +NXV C9 C23 H23A 109.205 1.50 +NXV O24 C23 H23 109.258 1.50 +NXV O24 C23 H23A 109.258 1.50 +NXV H23 C23 H23A 108.018 1.50 +NXV C23 O24 HO24 108.921 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -184,79 +228,97 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -NXV const_43 C7 C1 C2 C3 180.000 10.0 2 -NXV const_23 C7 C1 C6 C5 180.000 10.0 2 -NXV other_tor_1 C8 C7 C1 C6 90.000 10.0 1 -NXV sp2_sp3_2 C13 C12 C11 S10 -90.000 10.0 6 -NXV const_sp2_sp2_3 C11 C12 C13 C14 180.000 5.0 2 -NXV const_47 C11 C12 C17 C16 180.000 10.0 2 -NXV const_sp2_sp2_5 C12 C13 C14 C15 0.000 5.0 2 -NXV const_10 C13 C14 C15 CL19 180.000 10.0 2 -NXV const_16 CL19 C15 C16 CL18 0.000 10.0 2 -NXV const_19 CL18 C16 C17 C12 180.000 10.0 2 -NXV const_37 C1 C2 C3 C4 0.000 10.0 2 -NXV sp3_sp3_16 C9 C23 O24 HO24 180.000 10.0 3 -NXV const_34 C2 C3 C4 C20 180.000 10.0 2 -NXV sp2_sp2_1 O21 C20 C4 C3 180.000 5.0 2 -NXV const_32 C20 C4 C5 S10 0.000 10.0 2 -NXV const_27 S10 C5 C6 C1 180.000 10.0 2 -NXV sp2_sp2_5 C4 C5 S10 C11 180.000 5.0 2 -NXV other_tor_3 C1 C7 C8 C9 180.000 10.0 1 -NXV sp3_sp3_1 C7 C8 C9 C23 180.000 10.0 3 -NXV sp3_sp3_4 O24 C23 C9 C8 180.000 10.0 3 -NXV sp3_sp3_13 C12 C11 S10 C5 180.000 10.0 3 +NXV const_0 C7 C1 C2 C3 180.000 0.0 1 +NXV const_1 C7 C1 C6 C5 180.000 0.0 1 +NXV sp2_sp3_1 C13 C12 C11 S10 -90.000 20.0 6 +NXV const_2 C11 C12 C13 C14 180.000 0.0 1 +NXV const_3 C11 C12 C17 C16 180.000 0.0 1 +NXV const_4 C12 C13 C14 C15 0.000 0.0 1 +NXV const_5 C13 C14 C15 CL19 180.000 0.0 1 +NXV const_6 CL19 C15 C16 CL18 0.000 0.0 1 +NXV const_7 CL18 C16 C17 C12 180.000 0.0 1 +NXV const_8 C1 C2 C3 C4 0.000 0.0 1 +NXV sp3_sp3_1 C9 C23 O24 HO24 180.000 10.0 3 +NXV const_9 C2 C3 C4 C20 180.000 0.0 1 +NXV sp2_sp2_1 O21 C20 C4 C3 180.000 5.0 2 +NXV const_10 C20 C4 C5 S10 0.000 0.0 1 +NXV const_11 S10 C5 C6 C1 180.000 0.0 1 +NXV sp2_sp2_2 C4 C5 S10 C11 180.000 5.0 2 +NXV sp3_sp3_2 O24 C23 C9 C8 180.000 10.0 3 +NXV sp2_sp3_2 C12 C11 S10 C5 180.000 20.0 3 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -NXV plan-1 C1 0.020 -NXV plan-1 C2 0.020 -NXV plan-1 C20 0.020 -NXV plan-1 C3 0.020 -NXV plan-1 C4 0.020 -NXV plan-1 C5 0.020 -NXV plan-1 C6 0.020 -NXV plan-1 C7 0.020 -NXV plan-1 H2 0.020 -NXV plan-1 H3 0.020 -NXV plan-1 H6 0.020 -NXV plan-1 S10 0.020 -NXV plan-2 C11 0.020 -NXV plan-2 C12 0.020 -NXV plan-2 C13 0.020 -NXV plan-2 C14 0.020 -NXV plan-2 C15 0.020 -NXV plan-2 C16 0.020 -NXV plan-2 C17 0.020 -NXV plan-2 CL18 0.020 -NXV plan-2 CL19 0.020 -NXV plan-2 H13 0.020 -NXV plan-2 H14 0.020 -NXV plan-2 H17 0.020 -NXV plan-3 C20 0.020 -NXV plan-3 C4 0.020 -NXV plan-3 O21 0.020 -NXV plan-3 O22 0.020 +NXV plan-1 C1 0.020 +NXV plan-1 C2 0.020 +NXV plan-1 C20 0.020 +NXV plan-1 C3 0.020 +NXV plan-1 C4 0.020 +NXV plan-1 C5 0.020 +NXV plan-1 C6 0.020 +NXV plan-1 C7 0.020 +NXV plan-1 H2 0.020 +NXV plan-1 H3 0.020 +NXV plan-1 H6 0.020 +NXV plan-1 S10 0.020 +NXV plan-2 C11 0.020 +NXV plan-2 C12 0.020 +NXV plan-2 C13 0.020 +NXV plan-2 C14 0.020 +NXV plan-2 C15 0.020 +NXV plan-2 C16 0.020 +NXV plan-2 C17 0.020 +NXV plan-2 CL18 0.020 +NXV plan-2 CL19 0.020 +NXV plan-2 H13 0.020 +NXV plan-2 H14 0.020 +NXV plan-2 H17 0.020 +NXV plan-3 C20 0.020 +NXV plan-3 C4 0.020 +NXV plan-3 O21 0.020 +NXV plan-3 O22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +NXV ring-1 C1 YES +NXV ring-1 C2 YES +NXV ring-1 C3 YES +NXV ring-1 C4 YES +NXV ring-1 C5 YES +NXV ring-1 C6 YES +NXV ring-2 C12 YES +NXV ring-2 C13 YES +NXV ring-2 C14 YES +NXV ring-2 C15 YES +NXV ring-2 C16 YES +NXV ring-2 C17 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -NXV SMILES ACDLabs 12.01 Clc1ccc(cc1Cl)CSc2cc(C#CCCO)ccc2C(=O)O -NXV SMILES_CANONICAL CACTVS 3.370 OCCC#Cc1ccc(C(O)=O)c(SCc2ccc(Cl)c(Cl)c2)c1 -NXV SMILES CACTVS 3.370 OCCC#Cc1ccc(C(O)=O)c(SCc2ccc(Cl)c(Cl)c2)c1 -NXV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 c1cc(c(cc1CSc2cc(ccc2C(=O)O)C#CCCO)Cl)Cl -NXV SMILES "OpenEye OEToolkits" 1.7.0 c1cc(c(cc1CSc2cc(ccc2C(=O)O)C#CCCO)Cl)Cl -NXV InChI InChI 1.03 InChI=1S/C18H14Cl2O3S/c19-15-7-5-13(9-16(15)20)11-24-17-10-12(3-1-2-8-21)4-6-14(17)18(22)23/h4-7,9-10,21H,2,8,11H2,(H,22,23) -NXV InChIKey InChI 1.03 LYKDQGOGGHKHLP-UHFFFAOYSA-N +NXV SMILES ACDLabs 12.01 "Clc1ccc(cc1Cl)CSc2cc(C#CCCO)ccc2C(=O)O" +NXV SMILES_CANONICAL CACTVS 3.370 "OCCC#Cc1ccc(C(O)=O)c(SCc2ccc(Cl)c(Cl)c2)c1" +NXV SMILES CACTVS 3.370 "OCCC#Cc1ccc(C(O)=O)c(SCc2ccc(Cl)c(Cl)c2)c1" +NXV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(c(cc1CSc2cc(ccc2C(=O)O)C#CCCO)Cl)Cl" +NXV SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(c(cc1CSc2cc(ccc2C(=O)O)C#CCCO)Cl)Cl" +NXV InChI InChI 1.03 "InChI=1S/C18H14Cl2O3S/c19-15-7-5-13(9-16(15)20)11-24-17-10-12(3-1-2-8-21)4-6-14(17)18(22)23/h4-7,9-10,21H,2,8,11H2,(H,22,23)" +NXV InChIKey InChI 1.03 LYKDQGOGGHKHLP-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -NXV acedrg 243 "dictionary generator" -NXV acedrg_database 11 "data source" -NXV rdkit 2017.03.2 "Chemoinformatics tool" -NXV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NXV acedrg 326 "dictionary generator" +NXV acedrg_database 12 "data source" +NXV rdkit 2023.03.3 "Chemoinformatics tool" +NXV servalcat 0.4.120 'optimization tool' diff --git a/n/NXW.cif b/n/NXW.cif index f827a9723..426f23926 100644 --- a/n/NXW.cif +++ b/n/NXW.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,151 +7,218 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NXW NXW "2-[(3,4-dichlorobenzyl)sulfanyl]-4-{[3-({N-[2-(methylamino)ethyl]glycyl}amino)phenyl]ethynyl}benzoic acid" NON-POLYMER 60 36 . -# +NXW NXW "2-[(3,4-dichlorobenzyl)sulfanyl]-4-{[3-({N-[2-(methylamino)ethyl]glycyl}amino)phenyl]ethynyl}benzoic acid" NON-POLYMER 60 36 . + data_comp_NXW -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NXW C1 C CSP 0 33.150 12.083 82.375 -NXW C2 C CSP 0 34.208 12.280 81.853 -NXW C3 C CR16 0 30.487 11.598 84.931 -NXW C4 C CR16 0 31.707 11.898 84.356 -NXW C5 C CR16 0 35.560 12.551 79.819 -NXW C6 C CR16 0 36.785 12.707 79.196 -NXW C7 C CR16 0 42.405 11.631 83.604 -NXW C8 C CR16 0 29.422 11.170 84.146 -NXW C9 C CR16 0 43.454 11.903 84.466 -NXW C10 C CR16 0 30.811 11.344 82.180 -NXW C11 C CR16 0 36.654 12.491 81.971 -NXW C12 C CR16 0 40.873 11.607 85.441 -NXW C13 C CR6 0 31.882 11.775 82.976 -NXW C14 C CR6 0 35.482 12.443 81.210 -NXW C15 C CR6 0 37.968 12.757 79.940 -NXW C16 C CR6 0 41.107 11.480 84.077 -NXW C17 C CR6 0 29.582 11.040 82.762 -NXW C18 C CR6 0 37.899 12.648 81.351 -NXW C19 C CR6 0 43.210 12.027 85.822 -NXW C20 C CR6 0 41.919 11.879 86.308 -NXW C21 C C 0 39.265 12.927 79.202 -NXW C22 C C 0 28.485 9.633 81.029 -NXW C23 C CH3 0 21.799 8.692 79.787 -NXW C24 C CH2 0 39.971 11.184 83.130 -NXW C25 C CH2 0 27.234 9.549 80.173 -NXW C26 C CH2 0 23.937 7.718 80.538 -NXW C27 C CH2 0 24.943 8.689 79.954 -NXW N28 N NH1 0 28.495 10.604 81.967 -NXW N29 N NT1 0 22.747 7.570 79.698 -NXW N30 N NT1 0 26.156 8.775 80.774 -NXW O31 O O 0 39.783 14.058 79.191 -NXW O32 O O 0 29.401 8.835 80.842 -NXW O33 O OC -1 39.749 11.928 78.641 -NXW S34 S S2 0 39.352 12.702 82.366 -NXW CL35 CL CL 0 44.532 12.367 86.886 -NXW CL36 CL CL 0 41.584 12.029 87.997 -NXW H3 H H 0 30.375 11.683 85.857 -NXW H4 H H 0 32.422 12.187 84.896 -NXW H5 H H 0 34.774 12.519 79.303 -NXW H6 H H 0 36.825 12.779 78.258 -NXW H7 H H 0 42.575 11.547 82.681 -NXW H8 H H 0 28.592 10.967 84.546 -NXW H9 H H 0 44.328 12.003 84.136 -NXW H10 H H 0 30.922 11.256 81.247 -NXW H11 H H 0 36.606 12.418 82.901 -NXW H12 H H 0 40.002 11.508 85.773 -NXW H23 H H 0 20.994 8.481 79.276 -NXW H23A H H 0 22.211 9.500 79.423 -NXW H23B H H 0 21.558 8.844 80.722 -NXW H24 H H 0 39.241 10.750 83.615 -NXW H24A H H 0 40.276 10.575 82.429 -NXW H25 H H 0 27.472 9.147 79.322 -NXW H25A H H 0 26.917 10.450 79.997 -NXW H26 H H 0 23.670 8.029 81.428 -NXW H26A H H 0 24.364 6.842 80.646 -NXW H27 H H 0 24.536 9.578 79.887 -NXW H27A H H 0 25.184 8.400 79.049 -NXW HN28 H H 0 27.735 11.013 82.114 -NXW HN29 H H 0 22.999 7.472 78.839 -NXW HN30 H H 0 26.481 7.954 80.881 +NXW C1 C1 C CSP 0 33.312 11.800 82.463 +NXW C2 C2 C CSP 0 34.357 12.008 81.921 +NXW C3 C3 C CR16 0 30.570 11.584 84.964 +NXW C4 C4 C CR16 0 31.819 11.794 84.418 +NXW C5 C5 C CR16 0 35.541 12.730 79.906 +NXW C6 C6 C CR16 0 36.710 13.013 79.232 +NXW C7 C7 C CR16 0 41.931 10.950 83.815 +NXW C8 C8 C CR16 0 29.512 11.171 84.171 +NXW C9 C9 C CR16 0 43.141 10.938 84.479 +NXW C10 C10 C CR16 0 30.957 11.166 82.253 +NXW C11 C11 C CR16 0 36.811 12.151 81.858 +NXW C12 C12 C CR16 0 40.860 11.890 85.728 +NXW C13 C13 C CR6 0 32.023 11.582 83.056 +NXW C14 C14 C CR6 0 35.578 12.298 81.224 +NXW C15 C15 C CR6 0 37.962 12.879 79.846 +NXW C16 C16 C CR6 0 40.780 11.433 84.420 +NXW C17 C17 C CR6 0 29.694 10.942 82.804 +NXW C18 C18 C CR6 0 38.008 12.445 81.196 +NXW C19 C19 C CR6 0 43.211 11.403 85.777 +NXW C20 C20 C CR6 0 42.070 11.878 86.399 +NXW C21 C21 C C 0 39.192 13.212 79.028 +NXW C22 C22 C C 0 28.416 10.130 80.760 +NXW C23 C23 C CH3 0 21.576 8.533 80.057 +NXW C24 C24 C CH2 0 39.450 11.435 83.685 +NXW C25 C25 C CH2 0 27.005 9.894 80.250 +NXW C26 C26 C CH2 0 23.980 8.132 80.493 +NXW C27 C27 C CH2 0 25.341 8.006 79.813 +NXW N28 N28 N NH1 0 28.548 10.526 82.063 +NXW N29 N29 N N31 0 22.832 7.924 79.579 +NXW N30 N30 N N31 0 26.483 8.570 80.580 +NXW O31 O31 O O 0 40.346 13.122 79.509 +NXW O32 O32 O O 0 29.338 9.958 79.957 +NXW O33 O33 O OC -1 39.059 13.588 77.833 +NXW S34 S34 S S2 0 39.555 12.239 82.046 +NXW CL35 CL35 CL CL 0 44.731 11.380 86.600 +NXW CL36 CL36 CL CL 0 42.128 12.466 88.021 +NXW H3 H3 H H 0 30.432 11.725 85.887 +NXW H4 H4 H H 0 32.533 12.078 84.965 +NXW H5 H5 H H 0 34.712 12.830 79.467 +NXW H6 H6 H H 0 36.662 13.304 78.339 +NXW H7 H7 H H 0 41.892 10.630 82.928 +NXW H8 H8 H H 0 28.666 11.028 84.562 +NXW H9 H9 H H 0 43.915 10.614 84.055 +NXW H10 H10 H H 0 31.100 11.027 81.335 +NXW H11 H11 H H 0 36.830 11.866 82.749 +NXW H12 H12 H H 0 40.097 12.213 86.155 +NXW H23 H23 H H 0 20.869 8.351 79.420 +NXW H23A H23A H H 0 21.686 9.492 80.136 +NXW H23B H23B H H 0 21.332 8.157 80.915 +NXW H24 H24 H H 0 38.778 11.900 84.223 +NXW H24A H24A H H 0 39.149 10.512 83.569 +NXW H25 H25 H H 0 27.006 10.010 79.280 +NXW H25A H25A H H 0 26.416 10.573 80.631 +NXW H26 H26 H H 0 23.930 7.471 81.215 +NXW H26A H26A H H 0 23.919 9.021 80.903 +NXW H27 H27 H H 0 25.293 8.443 78.937 +NXW H27A H27A H H 0 25.518 7.057 79.652 +NXW HN28 HN28 H H 0 27.796 10.520 82.526 +NXW HN29 HN29 H H 0 22.993 8.248 78.786 +NXW HN30 HN30 H H 0 26.287 8.619 81.451 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NXW C1 C(C[6a]C[6a]2)(CC[6a]) +NXW C2 C(C[6a]C[6a]2)(CC[6a]) +NXW C3 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|N<3>} +NXW C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +NXW C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +NXW C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|S<2>} +NXW C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|H<1>} +NXW C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +NXW C9 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|C<4>} +NXW C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +NXW C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +NXW C12 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|Cl<1>,1|C<3>,1|H<1>} +NXW C13 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|H<1>,1|N<3>} +NXW C14 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|H<1>,1|S<2>} +NXW C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,2|H<1>} +NXW C16 C[6a](C[6a]C[6a]H)2(CHHS){1|Cl<1>,1|C<3>,1|H<1>} +NXW C17 C[6a](C[6a]C[6a]H)2(NCH){1|C<2>,1|C<3>,1|H<1>} +NXW C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<2>,1|C<3>,1|H<1>} +NXW C19 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(Cl){1|C<3>,2|H<1>} +NXW C20 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(Cl){1|C<3>,1|C<4>,1|H<1>} +NXW C21 C(C[6a]C[6a]2)(O)2 +NXW C22 C(NC[6a]H)(CHHN)(O) +NXW C23 C(NCH)(H)3 +NXW C24 C(C[6a]C[6a]2)(SC[6a])(H)2 +NXW C25 C(CNO)(NCH)(H)2 +NXW C26 C(CHHN)(NCH)(H)2 +NXW C27 C(CHHN)(NCH)(H)2 +NXW N28 N(C[6a]C[6a]2)(CCO)(H) +NXW N29 N(CCHH)(CH3)(H) +NXW N30 N(CCHH)2(H) +NXW O31 O(CC[6a]O) +NXW O32 O(CCN) +NXW O33 O(CC[6a]O) +NXW S34 S(C[6a]C[6a]2)(CC[6a]HH) +NXW CL35 Cl(C[6a]C[6a]2) +NXW CL36 Cl(C[6a]C[6a]2) +NXW H3 H(C[6a]C[6a]2) +NXW H4 H(C[6a]C[6a]2) +NXW H5 H(C[6a]C[6a]2) +NXW H6 H(C[6a]C[6a]2) +NXW H7 H(C[6a]C[6a]2) +NXW H8 H(C[6a]C[6a]2) +NXW H9 H(C[6a]C[6a]2) +NXW H10 H(C[6a]C[6a]2) +NXW H11 H(C[6a]C[6a]2) +NXW H12 H(C[6a]C[6a]2) +NXW H23 H(CHHN) +NXW H23A H(CHHN) +NXW H23B H(CHHN) +NXW H24 H(CC[6a]HS) +NXW H24A H(CC[6a]HS) +NXW H25 H(CCHN) +NXW H25A H(CCHN) +NXW H26 H(CCHN) +NXW H26A H(CCHN) +NXW H27 H(CCHN) +NXW H27A H(CCHN) +NXW HN28 H(NC[6a]C) +NXW HN29 H(NCC) +NXW HN30 H(NCC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NXW C1 C2 TRIPLE n 1.196 0.0181 1.196 0.0181 -NXW C1 C13 SINGLE n 1.437 0.0100 1.437 0.0100 -NXW C2 C14 SINGLE n 1.437 0.0100 1.437 0.0100 -NXW C3 C4 DOUBLE y 1.379 0.0100 1.379 0.0100 -NXW C3 C8 SINGLE y 1.387 0.0100 1.387 0.0100 -NXW C4 C13 SINGLE y 1.393 0.0100 1.393 0.0100 -NXW C5 C6 DOUBLE y 1.381 0.0100 1.381 0.0100 -NXW C5 C14 SINGLE y 1.394 0.0102 1.394 0.0102 -NXW C6 C15 SINGLE y 1.396 0.0100 1.396 0.0100 -NXW C7 C16 DOUBLE y 1.385 0.0109 1.385 0.0109 -NXW C7 C9 SINGLE y 1.382 0.0100 1.382 0.0100 -NXW C8 C17 DOUBLE y 1.396 0.0100 1.396 0.0100 -NXW C9 C19 DOUBLE y 1.380 0.0100 1.380 0.0100 -NXW C10 C13 DOUBLE y 1.399 0.0100 1.399 0.0100 -NXW C10 C17 SINGLE y 1.390 0.0100 1.390 0.0100 -NXW C11 C18 SINGLE y 1.392 0.0125 1.392 0.0125 -NXW C11 C14 DOUBLE y 1.394 0.0100 1.394 0.0100 -NXW C12 C16 SINGLE y 1.385 0.0106 1.385 0.0106 -NXW C12 C20 DOUBLE y 1.382 0.0100 1.382 0.0100 -NXW C15 C21 SINGLE n 1.498 0.0200 1.498 0.0200 -NXW C15 C18 DOUBLE y 1.411 0.0100 1.411 0.0100 -NXW C16 C24 SINGLE n 1.508 0.0159 1.508 0.0159 -NXW C17 N28 SINGLE n 1.414 0.0100 1.414 0.0100 -NXW C18 S34 SINGLE n 1.772 0.0127 1.772 0.0127 -NXW C19 C20 SINGLE y 1.383 0.0100 1.383 0.0100 -NXW C19 CL35 SINGLE n 1.730 0.0100 1.730 0.0100 -NXW C20 CL36 SINGLE n 1.729 0.0117 1.729 0.0117 -NXW C21 O31 DOUBLE n 1.244 0.0200 1.244 0.0200 -NXW C21 O33 SINGLE n 1.244 0.0200 1.244 0.0200 -NXW C22 O32 DOUBLE n 1.228 0.0107 1.228 0.0107 -NXW C22 C25 SINGLE n 1.516 0.0141 1.516 0.0141 -NXW C22 N28 SINGLE n 1.347 0.0100 1.347 0.0100 -NXW C23 N29 SINGLE n 1.470 0.0124 1.470 0.0124 -NXW C24 S34 SINGLE n 1.809 0.0191 1.809 0.0191 -NXW C25 N30 SINGLE n 1.456 0.0100 1.456 0.0100 -NXW C26 N29 SINGLE n 1.463 0.0100 1.463 0.0100 -NXW C26 C27 SINGLE n 1.512 0.0200 1.512 0.0200 -NXW C27 N30 SINGLE n 1.466 0.0147 1.466 0.0147 -NXW C3 H3 SINGLE n 1.082 0.0130 0.937 0.0100 -NXW C4 H4 SINGLE n 1.082 0.0130 0.941 0.0168 -NXW C5 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -NXW C6 H6 SINGLE n 1.082 0.0130 0.941 0.0168 -NXW C7 H7 SINGLE n 1.082 0.0130 0.943 0.0173 -NXW C8 H8 SINGLE n 1.082 0.0130 0.943 0.0178 -NXW C9 H9 SINGLE n 1.082 0.0130 0.939 0.0109 -NXW C10 H10 SINGLE n 1.082 0.0130 0.943 0.0189 -NXW C11 H11 SINGLE n 1.082 0.0130 0.934 0.0100 -NXW C12 H12 SINGLE n 1.082 0.0130 0.937 0.0118 -NXW C23 H23 SINGLE n 1.089 0.0100 0.977 0.0113 -NXW C23 H23A SINGLE n 1.089 0.0100 0.977 0.0113 -NXW C23 H23B SINGLE n 1.089 0.0100 0.977 0.0113 -NXW C24 H24 SINGLE n 1.089 0.0100 0.978 0.0100 -NXW C24 H24A SINGLE n 1.089 0.0100 0.978 0.0100 -NXW C25 H25 SINGLE n 1.089 0.0100 0.971 0.0200 -NXW C25 H25A SINGLE n 1.089 0.0100 0.971 0.0200 -NXW C26 H26 SINGLE n 1.089 0.0100 0.980 0.0143 -NXW C26 H26A SINGLE n 1.089 0.0100 0.980 0.0143 -NXW C27 H27 SINGLE n 1.089 0.0100 0.980 0.0143 -NXW C27 H27A SINGLE n 1.089 0.0100 0.980 0.0143 -NXW N28 HN28 SINGLE n 1.016 0.0100 0.874 0.0200 -NXW N29 HN29 SINGLE n 1.036 0.0160 0.899 0.0200 -NXW N30 HN30 SINGLE n 1.036 0.0160 0.889 0.0200 +NXW C1 C2 TRIPLE n 1.196 0.0158 1.196 0.0158 +NXW C1 C13 SINGLE n 1.436 0.0107 1.436 0.0107 +NXW C2 C14 SINGLE n 1.436 0.0107 1.436 0.0107 +NXW C3 C4 DOUBLE y 1.381 0.0100 1.381 0.0100 +NXW C3 C8 SINGLE y 1.385 0.0100 1.385 0.0100 +NXW C4 C13 SINGLE y 1.396 0.0100 1.396 0.0100 +NXW C5 C6 DOUBLE y 1.381 0.0100 1.381 0.0100 +NXW C5 C14 SINGLE y 1.393 0.0121 1.393 0.0121 +NXW C6 C15 SINGLE y 1.397 0.0100 1.397 0.0100 +NXW C7 C16 DOUBLE y 1.385 0.0110 1.385 0.0110 +NXW C7 C9 SINGLE y 1.381 0.0100 1.381 0.0100 +NXW C8 C17 DOUBLE y 1.394 0.0100 1.394 0.0100 +NXW C9 C19 DOUBLE y 1.381 0.0118 1.381 0.0118 +NXW C10 C13 DOUBLE y 1.398 0.0100 1.398 0.0100 +NXW C10 C17 SINGLE y 1.391 0.0100 1.391 0.0100 +NXW C11 C18 SINGLE y 1.390 0.0135 1.390 0.0135 +NXW C11 C14 DOUBLE y 1.395 0.0100 1.395 0.0100 +NXW C12 C16 SINGLE y 1.385 0.0109 1.385 0.0109 +NXW C12 C20 DOUBLE y 1.383 0.0100 1.383 0.0100 +NXW C15 C21 SINGLE n 1.503 0.0100 1.503 0.0100 +NXW C15 C18 DOUBLE y 1.409 0.0100 1.409 0.0100 +NXW C16 C24 SINGLE n 1.509 0.0154 1.509 0.0154 +NXW C17 N28 SINGLE n 1.417 0.0100 1.417 0.0100 +NXW C18 S34 SINGLE n 1.771 0.0100 1.771 0.0100 +NXW C19 C20 SINGLE y 1.384 0.0100 1.384 0.0100 +NXW C19 CL35 SINGLE n 1.729 0.0147 1.729 0.0147 +NXW C20 CL36 SINGLE n 1.727 0.0182 1.727 0.0182 +NXW C21 O31 DOUBLE n 1.255 0.0175 1.255 0.0175 +NXW C21 O33 SINGLE n 1.255 0.0175 1.255 0.0175 +NXW C22 O32 DOUBLE n 1.234 0.0150 1.234 0.0150 +NXW C22 C25 SINGLE n 1.516 0.0100 1.516 0.0100 +NXW C22 N28 SINGLE n 1.352 0.0131 1.352 0.0131 +NXW C23 N29 SINGLE n 1.468 0.0124 1.468 0.0124 +NXW C24 S34 SINGLE n 1.816 0.0200 1.816 0.0200 +NXW C25 N30 SINGLE n 1.456 0.0100 1.456 0.0100 +NXW C26 N29 SINGLE n 1.466 0.0142 1.466 0.0142 +NXW C26 C27 SINGLE n 1.510 0.0200 1.510 0.0200 +NXW C27 N30 SINGLE n 1.465 0.0164 1.465 0.0164 +NXW C3 H3 SINGLE n 1.085 0.0150 0.944 0.0135 +NXW C4 H4 SINGLE n 1.085 0.0150 0.943 0.0163 +NXW C5 H5 SINGLE n 1.085 0.0150 0.943 0.0163 +NXW C6 H6 SINGLE n 1.085 0.0150 0.942 0.0169 +NXW C7 H7 SINGLE n 1.085 0.0150 0.944 0.0143 +NXW C8 H8 SINGLE n 1.085 0.0150 0.942 0.0189 +NXW C9 H9 SINGLE n 1.085 0.0150 0.940 0.0157 +NXW C10 H10 SINGLE n 1.085 0.0150 0.943 0.0181 +NXW C11 H11 SINGLE n 1.085 0.0150 0.937 0.0100 +NXW C12 H12 SINGLE n 1.085 0.0150 0.932 0.0100 +NXW C23 H23 SINGLE n 1.092 0.0100 0.968 0.0100 +NXW C23 H23A SINGLE n 1.092 0.0100 0.968 0.0100 +NXW C23 H23B SINGLE n 1.092 0.0100 0.968 0.0100 +NXW C24 H24 SINGLE n 1.092 0.0100 0.978 0.0109 +NXW C24 H24A SINGLE n 1.092 0.0100 0.978 0.0109 +NXW C25 H25 SINGLE n 1.092 0.0100 0.976 0.0135 +NXW C25 H25A SINGLE n 1.092 0.0100 0.976 0.0135 +NXW C26 H26 SINGLE n 1.092 0.0100 0.979 0.0178 +NXW C26 H26A SINGLE n 1.092 0.0100 0.979 0.0178 +NXW C27 H27 SINGLE n 1.092 0.0100 0.979 0.0178 +NXW C27 H27A SINGLE n 1.092 0.0100 0.979 0.0178 +NXW N28 HN28 SINGLE n 1.013 0.0120 0.879 0.0200 +NXW N29 HN29 SINGLE n 1.018 0.0520 0.868 0.0200 +NXW N30 HN30 SINGLE n 1.018 0.0520 0.885 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -160,108 +226,109 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NXW C2 C1 C13 177.489 1.61 -NXW C1 C2 C14 177.489 1.61 -NXW C4 C3 C8 120.559 1.50 -NXW C4 C3 H3 119.816 1.50 -NXW C8 C3 H3 119.625 1.50 -NXW C3 C4 C13 120.240 1.50 -NXW C3 C4 H4 119.851 1.50 -NXW C13 C4 H4 119.909 1.50 -NXW C6 C5 C14 120.791 1.50 -NXW C6 C5 H5 119.553 1.50 -NXW C14 C5 H5 119.656 1.50 -NXW C5 C6 C15 121.285 1.50 -NXW C5 C6 H6 119.550 1.50 -NXW C15 C6 H6 119.166 1.50 -NXW C16 C7 C9 121.329 1.50 -NXW C16 C7 H7 119.421 1.50 -NXW C9 C7 H7 119.250 1.50 -NXW C3 C8 C17 119.906 1.50 -NXW C3 C8 H8 120.113 1.50 -NXW C17 C8 H8 119.981 1.50 -NXW C7 C9 C19 119.679 1.50 -NXW C7 C9 H9 120.404 1.50 -NXW C19 C9 H9 119.916 1.50 -NXW C13 C10 C17 120.114 1.50 -NXW C13 C10 H10 120.090 1.50 -NXW C17 C10 H10 119.797 1.50 -NXW C18 C11 C14 119.879 1.50 -NXW C18 C11 H11 120.017 1.50 -NXW C14 C11 H11 120.104 1.50 -NXW C16 C12 C20 120.017 1.50 -NXW C16 C12 H12 119.852 1.50 -NXW C20 C12 H12 120.131 1.50 -NXW C1 C13 C4 120.245 1.50 -NXW C1 C13 C10 120.243 1.50 -NXW C4 C13 C10 119.511 1.50 -NXW C2 C14 C5 120.298 1.50 -NXW C2 C14 C11 120.296 1.50 -NXW C5 C14 C11 119.407 1.50 -NXW C6 C15 C21 118.372 1.50 -NXW C6 C15 C18 119.383 1.58 -NXW C21 C15 C18 122.245 1.50 -NXW C7 C16 C12 118.801 1.50 -NXW C7 C16 C24 120.779 1.50 -NXW C12 C16 C24 120.420 1.50 -NXW C8 C17 C10 119.670 1.50 -NXW C8 C17 N28 120.322 3.00 -NXW C10 C17 N28 120.008 3.00 -NXW C11 C18 C15 119.255 1.50 -NXW C11 C18 S34 120.372 2.83 -NXW C15 C18 S34 120.372 2.83 -NXW C9 C19 C20 119.920 1.50 -NXW C9 C19 CL35 119.103 1.50 -NXW C20 C19 CL35 120.977 1.50 -NXW C12 C20 C19 120.253 1.50 -NXW C12 C20 CL36 118.927 1.50 -NXW C19 C20 CL36 120.820 1.50 -NXW C15 C21 O31 117.843 1.50 -NXW C15 C21 O33 117.843 1.50 -NXW O31 C21 O33 124.314 1.50 -NXW O32 C22 C25 120.107 1.75 -NXW O32 C22 N28 124.541 1.50 -NXW C25 C22 N28 115.351 1.50 -NXW N29 C23 H23 109.504 1.50 -NXW N29 C23 H23A 109.504 1.50 -NXW N29 C23 H23B 109.504 1.50 -NXW H23 C23 H23A 109.279 1.79 -NXW H23 C23 H23B 109.279 1.79 -NXW H23A C23 H23B 109.279 1.79 -NXW C16 C24 S34 111.115 3.00 -NXW C16 C24 H24 109.784 1.50 -NXW C16 C24 H24A 109.784 1.50 -NXW S34 C24 H24 109.066 1.50 -NXW S34 C24 H24A 109.066 1.50 -NXW H24 C24 H24A 108.231 1.50 -NXW C22 C25 N30 114.120 1.50 -NXW C22 C25 H25 108.486 1.50 -NXW C22 C25 H25A 108.486 1.50 -NXW N30 C25 H25 108.963 1.50 -NXW N30 C25 H25A 108.963 1.50 -NXW H25 C25 H25A 107.845 1.50 -NXW N29 C26 C27 111.556 2.19 -NXW N29 C26 H26 109.402 1.50 -NXW N29 C26 H26A 109.402 1.50 -NXW C27 C26 H26 109.342 1.50 -NXW C27 C26 H26A 109.342 1.50 -NXW H26 C26 H26A 107.909 1.50 -NXW C26 C27 N30 112.314 2.24 -NXW C26 C27 H27 109.342 1.50 -NXW C26 C27 H27A 109.342 1.50 -NXW N30 C27 H27 109.410 1.50 -NXW N30 C27 H27A 109.410 1.50 -NXW H27 C27 H27A 107.909 1.50 -NXW C17 N28 C22 127.836 1.50 -NXW C17 N28 HN28 115.885 1.69 -NXW C22 N28 HN28 116.280 1.51 -NXW C23 N29 C26 112.615 2.70 -NXW C23 N29 HN29 108.144 3.00 -NXW C26 N29 HN29 108.280 3.00 -NXW C25 N30 C27 113.917 3.00 -NXW C25 N30 HN30 105.642 3.00 -NXW C27 N30 HN30 108.452 3.00 -NXW C18 S34 C24 120.000 3.00 +NXW C2 C1 C13 180.000 3.00 +NXW C1 C2 C14 180.000 3.00 +NXW C4 C3 C8 120.599 1.50 +NXW C4 C3 H3 119.797 1.50 +NXW C8 C3 H3 119.604 1.50 +NXW C3 C4 C13 120.115 1.50 +NXW C3 C4 H4 119.922 1.50 +NXW C13 C4 H4 119.963 1.50 +NXW C6 C5 C14 120.635 1.50 +NXW C6 C5 H5 119.638 1.50 +NXW C14 C5 H5 119.727 1.50 +NXW C5 C6 C15 121.237 1.50 +NXW C5 C6 H6 119.591 1.50 +NXW C15 C6 H6 119.175 1.50 +NXW C16 C7 C9 121.377 1.50 +NXW C16 C7 H7 119.380 1.50 +NXW C9 C7 H7 119.243 1.50 +NXW C3 C8 C17 119.888 1.50 +NXW C3 C8 H8 120.148 1.50 +NXW C17 C8 H8 119.964 1.50 +NXW C7 C9 C19 119.676 1.50 +NXW C7 C9 H9 120.411 1.50 +NXW C19 C9 H9 119.913 1.50 +NXW C13 C10 C17 120.067 1.50 +NXW C13 C10 H10 120.129 1.50 +NXW C17 C10 H10 119.802 1.50 +NXW C18 C11 C14 120.508 1.50 +NXW C18 C11 H11 119.705 1.50 +NXW C14 C11 H11 119.787 1.50 +NXW C16 C12 C20 119.930 1.50 +NXW C16 C12 H12 120.029 1.50 +NXW C20 C12 H12 120.041 1.50 +NXW C1 C13 C4 120.481 1.50 +NXW C1 C13 C10 119.882 1.50 +NXW C4 C13 C10 119.637 1.50 +NXW C2 C14 C5 120.395 1.50 +NXW C2 C14 C11 120.297 1.67 +NXW C5 C14 C11 119.308 1.50 +NXW C6 C15 C21 118.568 1.50 +NXW C6 C15 C18 119.246 1.50 +NXW C21 C15 C18 122.186 1.50 +NXW C7 C16 C12 118.943 1.50 +NXW C7 C16 C24 120.681 1.50 +NXW C12 C16 C24 120.377 1.54 +NXW C8 C17 C10 119.696 1.50 +NXW C8 C17 N28 120.370 3.00 +NXW C10 C17 N28 119.934 3.00 +NXW C11 C18 C15 119.062 1.50 +NXW C11 C18 S34 120.513 3.00 +NXW C15 C18 S34 120.425 1.50 +NXW C9 C19 C20 119.855 1.50 +NXW C9 C19 CL35 119.151 1.50 +NXW C20 C19 CL35 120.995 1.50 +NXW C12 C20 C19 120.220 1.50 +NXW C12 C20 CL36 118.923 1.50 +NXW C19 C20 CL36 120.857 1.50 +NXW C15 C21 O31 117.869 2.81 +NXW C15 C21 O33 117.869 2.81 +NXW O31 C21 O33 124.263 2.43 +NXW O32 C22 C25 120.281 2.98 +NXW O32 C22 N28 124.597 1.50 +NXW C25 C22 N28 115.122 1.94 +NXW N29 C23 H23 109.479 1.50 +NXW N29 C23 H23A 109.479 1.50 +NXW N29 C23 H23B 109.479 1.50 +NXW H23 C23 H23A 109.325 3.00 +NXW H23 C23 H23B 109.325 3.00 +NXW H23A C23 H23B 109.325 3.00 +NXW C16 C24 S34 109.075 3.00 +NXW C16 C24 H24 109.674 1.50 +NXW C16 C24 H24A 109.674 1.50 +NXW S34 C24 H24 109.685 1.50 +NXW S34 C24 H24A 109.685 1.50 +NXW H24 C24 H24A 108.282 1.50 +NXW C22 C25 N30 114.403 3.00 +NXW C22 C25 H25 108.647 1.50 +NXW C22 C25 H25A 108.647 1.50 +NXW N30 C25 H25 108.963 1.50 +NXW N30 C25 H25A 108.963 1.50 +NXW H25 C25 H25A 107.977 1.96 +NXW N29 C26 C27 111.808 3.00 +NXW N29 C26 H26 109.328 1.50 +NXW N29 C26 H26A 109.328 1.50 +NXW C27 C26 H26 109.245 1.50 +NXW C27 C26 H26A 109.245 1.50 +NXW H26 C26 H26A 107.969 1.50 +NXW C26 C27 N30 112.139 3.00 +NXW C26 C27 H27 109.245 1.50 +NXW C26 C27 H27A 109.245 1.50 +NXW N30 C27 H27 109.389 1.62 +NXW N30 C27 H27A 109.389 1.62 +NXW H27 C27 H27A 107.969 1.50 +NXW C17 N28 C22 128.034 1.50 +NXW C17 N28 HN28 115.851 3.00 +NXW C22 N28 HN28 116.115 3.00 +NXW C23 N29 C26 111.552 1.50 +NXW C23 N29 HN29 109.524 3.00 +NXW C26 N29 HN29 108.653 3.00 +NXW C25 N30 C27 113.845 3.00 +NXW C25 N30 HN30 105.642 3.00 +NXW C27 N30 HN30 108.825 3.00 +NXW C18 S34 C24 103.882 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -272,39 +339,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -NXW other_tor_1 C13 C1 C2 C14 180.000 10.0 1 -NXW other_tor_2 C2 C1 C13 C4 90.000 10.0 1 -NXW const_38 C18 C11 C14 C2 180.000 10.0 2 -NXW const_34 C14 C11 C18 S34 180.000 10.0 2 -NXW const_46 C20 C12 C16 C24 180.000 10.0 2 -NXW const_50 C16 C12 C20 CL36 180.000 10.0 2 -NXW const_32 C21 C15 C18 S34 0.000 10.0 2 -NXW sp2_sp2_1 C6 C15 C21 O31 180.000 5.0 2 -NXW sp2_sp3_2 C7 C16 C24 S34 -90.000 10.0 6 -NXW sp2_sp2_5 C8 C17 N28 C22 180.000 5.0 2 -NXW sp2_sp2_9 C11 C18 S34 C24 180.000 5.0 2 -NXW const_56 CL35 C19 C20 CL36 0.000 10.0 2 -NXW other_tor_4 C1 C2 C14 C5 90.000 10.0 1 -NXW sp2_sp3_8 O32 C22 C25 N30 120.000 10.0 6 -NXW sp2_sp2_13 O32 C22 N28 C17 0.000 5.0 2 -NXW sp3_sp3_1 H23 C23 N29 C26 180.000 10.0 3 -NXW sp3_sp3_7 C16 C24 S34 C18 180.000 10.0 3 -NXW sp3_sp3_11 C22 C25 N30 C27 -60.000 10.0 3 -NXW sp3_sp3_22 N29 C26 C27 N30 180.000 10.0 3 -NXW sp3_sp3_17 C27 C26 N29 C23 -60.000 10.0 3 -NXW sp3_sp3_31 C26 C27 N30 C25 180.000 10.0 3 -NXW const_sp2_sp2_1 C8 C3 C4 C13 0.000 5.0 2 -NXW const_61 C4 C3 C8 C17 0.000 10.0 2 -NXW const_sp2_sp2_7 C1 C13 C4 C3 180.000 5.0 2 -NXW const_67 C2 C14 C5 C6 180.000 10.0 2 -NXW const_21 C14 C5 C6 C15 0.000 10.0 2 -NXW const_27 C21 C15 C6 C5 180.000 10.0 2 -NXW const_43 C24 C16 C7 C9 180.000 10.0 2 -NXW const_69 C16 C7 C9 C19 0.000 10.0 2 -NXW const_19 N28 C17 C8 C3 180.000 10.0 2 -NXW const_59 CL35 C19 C9 C7 180.000 10.0 2 -NXW const_10 C17 C10 C13 C1 180.000 10.0 2 -NXW const_14 C13 C10 C17 N28 180.000 10.0 2 +NXW const_0 C18 C11 C14 C2 180.000 0.0 1 +NXW const_1 C14 C11 C18 S34 180.000 0.0 1 +NXW const_2 C20 C12 C16 C24 180.000 0.0 1 +NXW const_3 C16 C12 C20 CL36 180.000 0.0 1 +NXW const_4 C21 C15 C18 S34 0.000 0.0 1 +NXW sp2_sp2_1 C6 C15 C21 O31 180.000 5.0 2 +NXW sp2_sp3_1 C7 C16 C24 S34 -90.000 20.0 6 +NXW sp2_sp2_2 C8 C17 N28 C22 180.000 5.0 2 +NXW sp2_sp2_3 C11 C18 S34 C24 180.000 5.0 2 +NXW const_5 CL35 C19 C20 CL36 0.000 0.0 1 +NXW sp2_sp3_2 O32 C22 C25 N30 120.000 20.0 6 +NXW sp2_sp2_4 O32 C22 N28 C17 0.000 5.0 2 +NXW sp3_sp3_1 H23 C23 N29 C26 180.000 10.0 3 +NXW sp2_sp3_3 C16 C24 S34 C18 180.000 20.0 3 +NXW sp3_sp3_2 C22 C25 N30 C27 -60.000 10.0 3 +NXW sp3_sp3_3 N29 C26 C27 N30 180.000 10.0 3 +NXW sp3_sp3_4 C27 C26 N29 C23 -60.000 10.0 3 +NXW sp3_sp3_5 C26 C27 N30 C25 180.000 10.0 3 +NXW const_6 C8 C3 C4 C13 0.000 0.0 1 +NXW const_7 C4 C3 C8 C17 0.000 0.0 1 +NXW const_8 C1 C13 C4 C3 180.000 0.0 1 +NXW const_9 C2 C14 C5 C6 180.000 0.0 1 +NXW const_10 C14 C5 C6 C15 0.000 0.0 1 +NXW const_11 C21 C15 C6 C5 180.000 0.0 1 +NXW const_12 C24 C16 C7 C9 180.000 0.0 1 +NXW const_13 C16 C7 C9 C19 0.000 0.0 1 +NXW const_14 N28 C17 C8 C3 180.000 0.0 1 +NXW const_15 CL35 C19 C9 C7 180.000 0.0 1 +NXW const_16 C17 C10 C13 C1 180.000 0.0 1 +NXW const_17 C13 C10 C17 N28 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -313,80 +378,107 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -NXW chir_1 N29 C26 C23 HN29 both -NXW chir_2 N30 C25 C27 HN30 both +NXW chir_1 N29 C26 C23 HN29 both +NXW chir_2 N30 C25 C27 HN30 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -NXW plan-1 C11 0.020 -NXW plan-1 C14 0.020 -NXW plan-1 C15 0.020 -NXW plan-1 C18 0.020 -NXW plan-1 C2 0.020 -NXW plan-1 C21 0.020 -NXW plan-1 C5 0.020 -NXW plan-1 C6 0.020 -NXW plan-1 H11 0.020 -NXW plan-1 H5 0.020 -NXW plan-1 H6 0.020 -NXW plan-1 S34 0.020 -NXW plan-2 C12 0.020 -NXW plan-2 C16 0.020 -NXW plan-2 C19 0.020 -NXW plan-2 C20 0.020 -NXW plan-2 C24 0.020 -NXW plan-2 C7 0.020 -NXW plan-2 C9 0.020 -NXW plan-2 CL35 0.020 -NXW plan-2 CL36 0.020 -NXW plan-2 H12 0.020 -NXW plan-2 H7 0.020 -NXW plan-2 H9 0.020 -NXW plan-3 C1 0.020 -NXW plan-3 C10 0.020 -NXW plan-3 C13 0.020 -NXW plan-3 C17 0.020 -NXW plan-3 C3 0.020 -NXW plan-3 C4 0.020 -NXW plan-3 C8 0.020 -NXW plan-3 H10 0.020 -NXW plan-3 H3 0.020 -NXW plan-3 H4 0.020 -NXW plan-3 H8 0.020 -NXW plan-3 N28 0.020 -NXW plan-4 C15 0.020 -NXW plan-4 C21 0.020 -NXW plan-4 O31 0.020 -NXW plan-4 O33 0.020 -NXW plan-5 C22 0.020 -NXW plan-5 C25 0.020 -NXW plan-5 N28 0.020 -NXW plan-5 O32 0.020 -NXW plan-6 C17 0.020 -NXW plan-6 C22 0.020 -NXW plan-6 HN28 0.020 -NXW plan-6 N28 0.020 +NXW plan-1 C11 0.020 +NXW plan-1 C14 0.020 +NXW plan-1 C15 0.020 +NXW plan-1 C18 0.020 +NXW plan-1 C2 0.020 +NXW plan-1 C21 0.020 +NXW plan-1 C5 0.020 +NXW plan-1 C6 0.020 +NXW plan-1 H11 0.020 +NXW plan-1 H5 0.020 +NXW plan-1 H6 0.020 +NXW plan-1 S34 0.020 +NXW plan-2 C12 0.020 +NXW plan-2 C16 0.020 +NXW plan-2 C19 0.020 +NXW plan-2 C20 0.020 +NXW plan-2 C24 0.020 +NXW plan-2 C7 0.020 +NXW plan-2 C9 0.020 +NXW plan-2 CL35 0.020 +NXW plan-2 CL36 0.020 +NXW plan-2 H12 0.020 +NXW plan-2 H7 0.020 +NXW plan-2 H9 0.020 +NXW plan-3 C1 0.020 +NXW plan-3 C10 0.020 +NXW plan-3 C13 0.020 +NXW plan-3 C17 0.020 +NXW plan-3 C3 0.020 +NXW plan-3 C4 0.020 +NXW plan-3 C8 0.020 +NXW plan-3 H10 0.020 +NXW plan-3 H3 0.020 +NXW plan-3 H4 0.020 +NXW plan-3 H8 0.020 +NXW plan-3 N28 0.020 +NXW plan-4 C15 0.020 +NXW plan-4 C21 0.020 +NXW plan-4 O31 0.020 +NXW plan-4 O33 0.020 +NXW plan-5 C22 0.020 +NXW plan-5 C25 0.020 +NXW plan-5 N28 0.020 +NXW plan-5 O32 0.020 +NXW plan-6 C17 0.020 +NXW plan-6 C22 0.020 +NXW plan-6 HN28 0.020 +NXW plan-6 N28 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +NXW ring-1 C5 YES +NXW ring-1 C6 YES +NXW ring-1 C11 YES +NXW ring-1 C14 YES +NXW ring-1 C15 YES +NXW ring-1 C18 YES +NXW ring-2 C7 YES +NXW ring-2 C9 YES +NXW ring-2 C12 YES +NXW ring-2 C16 YES +NXW ring-2 C19 YES +NXW ring-2 C20 YES +NXW ring-3 C3 YES +NXW ring-3 C4 YES +NXW ring-3 C8 YES +NXW ring-3 C10 YES +NXW ring-3 C13 YES +NXW ring-3 C17 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -NXW SMILES ACDLabs 12.01 Clc1ccc(cc1Cl)CSc3cc(C#Cc2cccc(NC(=O)CNCCNC)c2)ccc3C(=O)O -NXW SMILES_CANONICAL CACTVS 3.370 CNCCNCC(=O)Nc1cccc(c1)C#Cc2ccc(C(O)=O)c(SCc3ccc(Cl)c(Cl)c3)c2 -NXW SMILES CACTVS 3.370 CNCCNCC(=O)Nc1cccc(c1)C#Cc2ccc(C(O)=O)c(SCc3ccc(Cl)c(Cl)c3)c2 -NXW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 CNCCNCC(=O)Nc1cccc(c1)C#Cc2ccc(c(c2)SCc3ccc(c(c3)Cl)Cl)C(=O)O -NXW SMILES "OpenEye OEToolkits" 1.7.0 CNCCNCC(=O)Nc1cccc(c1)C#Cc2ccc(c(c2)SCc3ccc(c(c3)Cl)Cl)C(=O)O -NXW InChI InChI 1.03 InChI=1S/C27H25Cl2N3O3S/c1-30-11-12-31-16-26(33)32-21-4-2-3-18(13-21)5-6-19-7-9-22(27(34)35)25(15-19)36-17-20-8-10-23(28)24(29)14-20/h2-4,7-10,13-15,30-31H,11-12,16-17H2,1H3,(H,32,33)(H,34,35) -NXW InChIKey InChI 1.03 ZFBIDSCNZFTQMQ-UHFFFAOYSA-N +NXW SMILES ACDLabs 12.01 "Clc1ccc(cc1Cl)CSc3cc(C#Cc2cccc(NC(=O)CNCCNC)c2)ccc3C(=O)O" +NXW SMILES_CANONICAL CACTVS 3.370 "CNCCNCC(=O)Nc1cccc(c1)C#Cc2ccc(C(O)=O)c(SCc3ccc(Cl)c(Cl)c3)c2" +NXW SMILES CACTVS 3.370 "CNCCNCC(=O)Nc1cccc(c1)C#Cc2ccc(C(O)=O)c(SCc3ccc(Cl)c(Cl)c3)c2" +NXW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CNCCNCC(=O)Nc1cccc(c1)C#Cc2ccc(c(c2)SCc3ccc(c(c3)Cl)Cl)C(=O)O" +NXW SMILES "OpenEye OEToolkits" 1.7.0 "CNCCNCC(=O)Nc1cccc(c1)C#Cc2ccc(c(c2)SCc3ccc(c(c3)Cl)Cl)C(=O)O" +NXW InChI InChI 1.03 "InChI=1S/C27H25Cl2N3O3S/c1-30-11-12-31-16-26(33)32-21-4-2-3-18(13-21)5-6-19-7-9-22(27(34)35)25(15-19)36-17-20-8-10-23(28)24(29)14-20/h2-4,7-10,13-15,30-31H,11-12,16-17H2,1H3,(H,32,33)(H,34,35)" +NXW InChIKey InChI 1.03 ZFBIDSCNZFTQMQ-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -NXW acedrg 243 "dictionary generator" -NXW acedrg_database 11 "data source" -NXW rdkit 2017.03.2 "Chemoinformatics tool" -NXW refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NXW acedrg 326 "dictionary generator" +NXW acedrg_database 12 "data source" +NXW rdkit 2023.03.3 "Chemoinformatics tool" +NXW servalcat 0.4.120 'optimization tool' diff --git a/o/O17.cif b/o/O17.cif index ebfe47331..3573e0a45 100644 --- a/o/O17.cif +++ b/o/O17.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,183 +7,265 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -O17 O17 (2E)-3-[4-({4-amino-5-cyano-6-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylamino]pyridin-2-yl}amino)-2-(cyanomethoxy)phenyl]-N-(2-methoxyethyl)prop-2-enamide NON-POLYMER 75 40 . -# +O17 O17 "(2E)-3-[4-({4-amino-5-cyano-6-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylamino]pyridin-2-yl}amino)-2-(cyanomethoxy)phenyl]-N-(2-methoxyethyl)prop-2-enamide" NON-POLYMER 75 40 . + data_comp_O17 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -O17 N6 N NSP 0 -35.931 -18.520 -2.350 -O17 C29 C CSP 0 -35.402 -18.643 -3.370 -O17 C28 C CH2 0 -34.735 -18.833 -4.663 -O17 O2 O O2 0 -35.194 -17.885 -5.617 -O17 C27 C CR6 0 -34.590 -17.887 -6.851 -O17 C6 C CR6 0 -33.838 -16.741 -7.179 -O17 C5 C C1 0 -33.730 -15.617 -6.253 -O17 C4 C C1 0 -34.187 -14.381 -6.450 -O17 C3 C C 0 -34.803 -13.574 -5.364 -O17 O1 O O 0 -34.825 -13.965 -4.197 -O17 N N NH1 0 -35.346 -12.384 -5.692 -O17 C2 C CH2 0 -35.492 -11.855 -7.042 -O17 C1 C CH2 0 -36.275 -10.565 -7.093 -O17 O O O2 0 -35.414 -9.486 -6.794 -O17 C C CH3 0 -36.055 -8.224 -6.908 -O17 C26 C CR16 0 -34.699 -18.941 -7.739 -O17 C9 C CR6 0 -34.055 -18.893 -8.972 -O17 C8 C CR16 0 -33.324 -17.760 -9.313 -O17 C7 C CR16 0 -33.217 -16.713 -8.434 -O17 N1 N NH1 0 -34.170 -19.945 -9.901 -O17 C10 C CR6 0 -34.871 -19.903 -11.090 -O17 N5 N NRD6 0 -35.866 -19.001 -11.184 -O17 C15 C CR6 0 -36.583 -18.897 -12.317 -O17 C13 C CR6 0 -36.308 -19.750 -13.441 -O17 C14 C CSP 0 -37.079 -19.644 -14.654 -O17 N3 N NSP 0 -37.745 -19.555 -15.589 -O17 C12 C CR6 0 -35.265 -20.695 -13.335 -O17 N2 N NH2 0 -34.955 -21.537 -14.375 -O17 C11 C CR16 0 -34.546 -20.764 -12.147 -O17 N4 N NH1 0 -37.582 -17.963 -12.363 -O17 C16 C CT 0 -37.425 -16.500 -12.058 -O17 C25 C CH2 0 -38.548 -15.716 -12.765 -O17 C20 C CH1 0 -38.449 -14.213 -12.445 -O17 C19 C CH2 0 -37.096 -13.679 -12.925 -O17 C21 C CH2 0 -38.575 -14.004 -10.932 -O17 C22 C CH1 0 -37.447 -14.756 -10.219 -O17 C24 C CH2 0 -37.551 -16.259 -10.540 -O17 C23 C CH2 0 -36.092 -14.224 -10.698 -O17 C18 C CH1 0 -35.969 -14.431 -12.211 -O17 C17 C CH2 0 -36.069 -15.935 -12.530 -O17 H1 H H 0 -34.916 -19.748 -4.993 -O17 H2 H H 0 -33.757 -18.738 -4.544 -O17 H3 H H 0 -33.286 -15.783 -5.436 -O17 H5 H H 0 -34.099 -14.009 -7.311 -O17 H7 H H 0 -35.632 -11.873 -5.046 -O17 H8 H H 0 -35.950 -12.528 -7.593 -O17 H9 H H 0 -34.597 -11.705 -7.417 -O17 H10 H H 0 -37.012 -10.593 -6.444 -O17 H11 H H 0 -36.660 -10.447 -7.989 -O17 H12 H H 0 -35.427 -7.521 -6.670 -O17 H13 H H 0 -36.819 -8.191 -6.309 -O17 H14 H H 0 -36.354 -8.093 -7.824 -O17 H15 H H 0 -35.206 -19.704 -7.498 -O17 H16 H H 0 -32.894 -17.718 -10.150 -O17 H17 H H 0 -32.710 -15.956 -8.679 -O17 H18 H H 0 -33.758 -20.697 -9.702 -O17 H19 H H 0 -34.167 -21.484 -14.757 -O17 H20 H H 0 -35.546 -22.122 -14.652 -O17 H21 H H 0 -33.846 -21.390 -12.059 -O17 H22 H H 0 -38.386 -18.233 -12.571 -O17 H23 H H 0 -38.480 -15.851 -13.736 -O17 H24 H H 0 -39.422 -16.058 -12.471 -O17 H25 H H 0 -39.180 -13.727 -12.908 -O17 H26 H H 0 -37.015 -13.803 -13.898 -O17 H27 H H 0 -37.030 -12.717 -12.731 -O17 H28 H H 0 -39.447 -14.337 -10.621 -O17 H29 H H 0 -38.520 -13.044 -10.723 -O17 H30 H H 0 -37.528 -14.621 -9.238 -O17 H31 H H 0 -38.415 -16.604 -10.223 -O17 H32 H H 0 -36.839 -16.743 -10.067 -O17 H33 H H 0 -35.365 -14.699 -10.236 -O17 H34 H H 0 -36.017 -13.266 -10.486 -O17 H35 H H 0 -35.091 -14.085 -12.521 -O17 H36 H H 0 -35.973 -16.074 -13.498 -O17 H37 H H 0 -35.335 -16.410 -12.080 +O17 N6 N6 N NSP 0 1.098 -5.273 2.214 +O17 C29 C29 C CSP 0 1.849 -4.909 1.434 +O17 C28 C28 C CH2 0 2.817 -4.442 0.433 +O17 O2 O2 O O 0 3.350 -3.135 0.763 +O17 C27 C27 C CR6 0 2.666 -1.935 0.575 +O17 C6 C6 C CR6 0 3.409 -0.798 0.953 +O17 C5 C5 C C1 0 4.779 -0.918 1.470 +O17 C4 C4 C C1 0 5.695 0.055 1.692 +O17 C3 C3 C C 0 6.998 -0.124 2.208 +O17 O1 O1 O O 0 7.442 -1.235 2.533 +O17 N N N NH1 0 7.741 1.026 2.319 +O17 C2 C2 C CH2 0 9.111 1.089 2.830 +O17 C1 C1 C CH2 0 10.143 0.782 1.773 +O17 O O O O2 0 10.064 1.796 0.772 +O17 C C C CH3 0 11.092 1.841 -0.212 +O17 C26 C26 C CR16 0 1.380 -1.818 0.071 +O17 C9 C9 C CR6 0 0.772 -0.574 -0.072 +O17 C8 C8 C CR16 0 1.504 0.556 0.271 +O17 C7 C7 C CR16 0 2.768 0.435 0.765 +O17 N1 N1 N NH1 0 -0.536 -0.476 -0.606 +O17 C10 C10 C CR6 0 -1.239 0.521 -1.275 +O17 N5 N5 N N20 0 -2.577 0.450 -1.184 +O17 C15 C15 C CR6 0 -3.358 1.358 -1.796 +O17 C13 C13 C CR6 0 -2.770 2.360 -2.634 +O17 C14 C14 C CSP 0 -3.573 3.330 -3.321 +O17 N3 N3 N NSP 0 -4.212 4.105 -3.867 +O17 C12 C12 C CR6 0 -1.373 2.410 -2.779 +O17 N2 N2 N NH2 0 -0.751 3.360 -3.567 +O17 C11 C11 C CR16 0 -0.616 1.454 -2.107 +O17 N4 N4 N NH1 0 -4.709 1.289 -1.645 +O17 C16 C16 C CT 0 -5.602 0.454 -0.801 +O17 C25 C25 C CH2 0 -7.054 0.964 -1.005 +O17 C20 C20 C CH1 0 -8.048 0.108 -0.176 +O17 C19 C19 C CH2 0 -7.687 0.210 1.320 +O17 C21 C21 C CH2 0 -7.964 -1.361 -0.639 +O17 C22 C22 C CH1 0 -6.530 -1.883 -0.419 +O17 C24 C24 C CH2 0 -5.537 -1.029 -1.252 +O17 C23 C23 C CH2 0 -6.160 -1.787 1.076 +O17 C18 C18 C CH1 0 -6.253 -0.316 1.534 +O17 C17 C17 C CH2 0 -5.259 0.545 0.709 +O17 H1 H1 H H 0 3.560 -5.088 0.380 +O17 H2 H2 H H 0 2.388 -4.416 -0.454 +O17 H3 H3 H H 0 5.059 -1.787 1.698 +O17 H5 H5 H H 0 5.430 0.928 1.468 +O17 H7 H7 H H 0 7.404 1.795 2.077 +O17 H8 H8 H H 0 9.270 1.988 3.183 +O17 H9 H9 H H 0 9.203 0.453 3.568 +O17 H10 H10 H H 0 9.964 -0.100 1.376 +O17 H11 H11 H H 0 11.040 0.766 2.178 +O17 H12 H12 H H 0 10.903 2.552 -0.840 +O17 H13 H13 H H 0 11.129 0.999 -0.690 +O17 H14 H14 H H 0 11.946 2.017 0.214 +O17 H15 H15 H H 0 0.901 -2.586 -0.167 +O17 H16 H16 H H 0 1.118 1.408 0.185 +O17 H17 H17 H H 0 3.223 1.221 1.003 +O17 H18 H18 H H 0 -1.013 -1.209 -0.487 +O17 H19 H19 H H 0 0.128 3.365 -3.637 +O17 H20 H20 H H 0 -1.200 3.971 -4.011 +O17 H21 H21 H H 0 0.331 1.469 -2.184 +O17 H22 H22 H H 0 -5.125 1.840 -2.169 +O17 H23 H23 H H 0 -7.114 1.908 -0.735 +O17 H24 H24 H H 0 -7.289 0.923 -1.959 +O17 H25 H25 H H 0 -8.970 0.446 -0.317 +O17 H26 H26 H H 0 -8.323 -0.320 1.856 +O17 H27 H27 H H 0 -7.750 1.148 1.618 +O17 H28 H28 H H 0 -8.205 -1.428 -1.594 +O17 H29 H29 H H 0 -8.604 -1.911 -0.128 +O17 H30 H30 H H 0 -6.475 -2.829 -0.712 +O17 H31 H31 H H 0 -4.623 -1.370 -1.138 +O17 H32 H32 H H 0 -5.753 -1.094 -2.209 +O17 H33 H33 H H 0 -6.775 -2.344 1.610 +O17 H34 H34 H H 0 -5.245 -2.127 1.219 +O17 H35 H35 H H 0 -6.020 -0.256 2.496 +O17 H36 H36 H H 0 -5.299 1.482 1.002 +O17 H37 H37 H H 0 -4.341 0.233 0.861 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +O17 N6 N(CC) +O17 C29 C(CHHO)(N) +O17 C28 C(OC[6a])(CN)(H)2 +O17 O2 O(C[6a]C[6a]2)(CCHH) +O17 C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,1|H<1>,1|N<3>} +O17 C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCH){1|C<3>,2|H<1>} +O17 C5 C(C[6a]C[6a]2)(CCH)(H) +O17 C4 C(CC[6a]H)(CNO)(H) +O17 C3 C(CCH)(NCH)(O) +O17 O1 O(CCN) +O17 N N(CCHH)(CCO)(H) +O17 C2 C(CHHO)(NCH)(H)2 +O17 C1 C(CHHN)(OC)(H)2 +O17 O O(CCHH)(CH3) +O17 C C(OC)(H)3 +O17 C26 C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +O17 C9 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,1|H<1>,1|O<2>} +O17 C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +O17 C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|N<3>,1|O<2>} +O17 N1 N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(H) +O17 C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[6a]H){1|C<3>,2|N<3>} +O17 N5 N[6a](C[6a]C[6a]N)2{1|C<2>,1|C<3>,1|H<1>} +O17 C15 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NC[3x6]H){1|C<3>,2|N<3>} +O17 C13 C[6a](C[6a]C[6a]N)(C[6a]N[6a]N)(CN){1|C<3>,1|H<1>} +O17 C14 C(C[6a]C[6a]2)(N) +O17 N3 N(CC[6a]) +O17 C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHH){1|N<2>,2|N<3>} +O17 N2 N(C[6a]C[6a]2)(H)2 +O17 C11 C[6a](C[6a]C[6a]N)(C[6a]N[6a]N)(H){1|C<2>,1|C<3>} +O17 N4 N(C[6a]C[6a]N[6a])(C[3x6]C[6,6]3)(H) +O17 C16 C[3x6](C[6,6]C[3x6]HH)3(NC[6a]H){3|C<4>,3|H<1>} +O17 C25 C[6,6](C[3x6]C[6,6]2H)(C[3x6]C[6,6]2N)(H)2{2|C<4>,8|H<1>} +O17 C20 C[3x6](C[6,6]C[3x6]HH)3(H){1|N<3>,2|H<1>,3|C<4>} +O17 C19 C[6,6](C[3x6]C[6,6]2H)2(H)2{2|C<4>,8|H<1>} +O17 C21 C[6,6](C[3x6]C[6,6]2H)2(H)2{2|C<4>,8|H<1>} +O17 C22 C[3x6](C[6,6]C[3x6]HH)3(H){1|N<3>,2|H<1>,3|C<4>} +O17 C24 C[6,6](C[3x6]C[6,6]2H)(C[3x6]C[6,6]2N)(H)2{2|C<4>,8|H<1>} +O17 C23 C[6,6](C[3x6]C[6,6]2H)2(H)2{2|C<4>,8|H<1>} +O17 C18 C[3x6](C[6,6]C[3x6]HH)3(H){1|N<3>,2|H<1>,3|C<4>} +O17 C17 C[6,6](C[3x6]C[6,6]2H)(C[3x6]C[6,6]2N)(H)2{2|C<4>,8|H<1>} +O17 H1 H(CCHO) +O17 H2 H(CCHO) +O17 H3 H(CC[6a]C) +O17 H5 H(CCC) +O17 H7 H(NCC) +O17 H8 H(CCHN) +O17 H9 H(CCHN) +O17 H10 H(CCHO) +O17 H11 H(CCHO) +O17 H12 H(CHHO) +O17 H13 H(CHHO) +O17 H14 H(CHHO) +O17 H15 H(C[6a]C[6a]2) +O17 H16 H(C[6a]C[6a]2) +O17 H17 H(C[6a]C[6a]2) +O17 H18 H(NC[6a]2) +O17 H19 H(NC[6a]H) +O17 H20 H(NC[6a]H) +O17 H21 H(C[6a]C[6a]2) +O17 H22 H(NC[3x6]C[6a]) +O17 H23 H(C[6,6]C[3x6]2H) +O17 H24 H(C[6,6]C[3x6]2H) +O17 H25 H(C[3x6]C[6,6]3) +O17 H26 H(C[6,6]C[3x6]2H) +O17 H27 H(C[6,6]C[3x6]2H) +O17 H28 H(C[6,6]C[3x6]2H) +O17 H29 H(C[6,6]C[3x6]2H) +O17 H30 H(C[3x6]C[6,6]3) +O17 H31 H(C[6,6]C[3x6]2H) +O17 H32 H(C[6,6]C[3x6]2H) +O17 H33 H(C[6,6]C[3x6]2H) +O17 H34 H(C[6,6]C[3x6]2H) +O17 H35 H(C[3x6]C[6,6]3) +O17 H36 H(C[6,6]C[3x6]2H) +O17 H37 H(C[6,6]C[3x6]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -O17 C14 N3 TRIPLE n 1.149 0.0200 1.149 0.0200 -O17 C25 C20 SINGLE n 1.536 0.0100 1.536 0.0100 -O17 C16 C25 SINGLE n 1.537 0.0100 1.537 0.0100 -O17 C20 C19 SINGLE n 1.529 0.0100 1.529 0.0100 -O17 C20 C21 SINGLE n 1.529 0.0100 1.529 0.0100 -O17 C13 C14 SINGLE n 1.440 0.0102 1.440 0.0102 -O17 C19 C18 SINGLE n 1.529 0.0100 1.529 0.0100 -O17 N4 C16 SINGLE n 1.481 0.0200 1.481 0.0200 -O17 C15 N4 SINGLE n 1.352 0.0200 1.352 0.0200 -O17 C16 C17 SINGLE n 1.537 0.0100 1.537 0.0100 -O17 C16 C24 SINGLE n 1.537 0.0100 1.537 0.0100 -O17 C15 C13 SINGLE y 1.433 0.0100 1.433 0.0100 -O17 C13 C12 DOUBLE y 1.407 0.0100 1.407 0.0100 -O17 C21 C22 SINGLE n 1.529 0.0100 1.529 0.0100 -O17 C18 C17 SINGLE n 1.536 0.0100 1.536 0.0100 -O17 N5 C15 DOUBLE y 1.341 0.0100 1.341 0.0100 -O17 C12 N2 SINGLE n 1.370 0.0200 1.370 0.0200 -O17 C23 C18 SINGLE n 1.529 0.0100 1.529 0.0100 -O17 C12 C11 SINGLE y 1.385 0.0135 1.385 0.0135 -O17 C22 C24 SINGLE n 1.536 0.0100 1.536 0.0100 -O17 C22 C23 SINGLE n 1.529 0.0100 1.529 0.0100 -O17 C10 N5 SINGLE y 1.341 0.0100 1.341 0.0100 -O17 C10 C11 DOUBLE y 1.397 0.0100 1.397 0.0100 -O17 N1 C10 SINGLE n 1.377 0.0140 1.377 0.0140 -O17 C9 N1 SINGLE n 1.407 0.0100 1.407 0.0100 -O17 C9 C8 DOUBLE y 1.389 0.0100 1.389 0.0100 -O17 C8 C7 SINGLE y 1.368 0.0103 1.368 0.0103 -O17 C26 C9 SINGLE y 1.390 0.0100 1.390 0.0100 -O17 C6 C7 DOUBLE y 1.396 0.0100 1.396 0.0100 -O17 C27 C26 DOUBLE y 1.378 0.0100 1.378 0.0100 -O17 C27 C6 SINGLE y 1.402 0.0100 1.402 0.0100 -O17 C6 C5 SINGLE n 1.460 0.0100 1.460 0.0100 -O17 O2 C27 SINGLE n 1.372 0.0121 1.372 0.0121 -O17 C5 C4 DOUBLE n 1.327 0.0200 1.327 0.0200 -O17 C4 C3 SINGLE n 1.479 0.0120 1.479 0.0120 -O17 C28 O2 SINGLE n 1.420 0.0100 1.420 0.0100 -O17 C2 C1 SINGLE n 1.509 0.0107 1.509 0.0107 -O17 N C2 SINGLE n 1.453 0.0100 1.453 0.0100 -O17 C1 O SINGLE n 1.408 0.0182 1.408 0.0182 -O17 O C SINGLE n 1.415 0.0200 1.415 0.0200 -O17 C3 N SINGLE n 1.336 0.0127 1.336 0.0127 -O17 C3 O1 DOUBLE n 1.229 0.0129 1.229 0.0129 -O17 C29 C28 SINGLE n 1.467 0.0103 1.467 0.0103 -O17 N6 C29 TRIPLE n 1.149 0.0200 1.149 0.0200 -O17 C28 H1 SINGLE n 1.089 0.0100 0.989 0.0100 -O17 C28 H2 SINGLE n 1.089 0.0100 0.989 0.0100 -O17 C5 H3 SINGLE n 1.082 0.0130 0.945 0.0200 -O17 C4 H5 SINGLE n 1.082 0.0130 0.945 0.0193 -O17 N H7 SINGLE n 1.016 0.0100 0.870 0.0200 -O17 C2 H8 SINGLE n 1.089 0.0100 0.982 0.0177 -O17 C2 H9 SINGLE n 1.089 0.0100 0.982 0.0177 -O17 C1 H10 SINGLE n 1.089 0.0100 0.981 0.0174 -O17 C1 H11 SINGLE n 1.089 0.0100 0.981 0.0174 -O17 C H12 SINGLE n 1.089 0.0100 0.971 0.0146 -O17 C H13 SINGLE n 1.089 0.0100 0.971 0.0146 -O17 C H14 SINGLE n 1.089 0.0100 0.971 0.0146 -O17 C26 H15 SINGLE n 1.082 0.0130 0.947 0.0200 -O17 C8 H16 SINGLE n 1.082 0.0130 0.942 0.0198 -O17 C7 H17 SINGLE n 1.082 0.0130 0.943 0.0200 -O17 N1 H18 SINGLE n 1.016 0.0100 0.880 0.0200 -O17 N2 H19 SINGLE n 1.016 0.0100 0.877 0.0200 -O17 N2 H20 SINGLE n 1.016 0.0100 0.877 0.0200 -O17 C11 H21 SINGLE n 1.082 0.0130 0.943 0.0168 -O17 N4 H22 SINGLE n 1.016 0.0100 0.873 0.0200 -O17 C25 H23 SINGLE n 1.089 0.0100 0.983 0.0150 -O17 C25 H24 SINGLE n 1.089 0.0100 0.983 0.0150 -O17 C20 H25 SINGLE n 1.089 0.0100 0.993 0.0148 -O17 C19 H26 SINGLE n 1.089 0.0100 0.984 0.0144 -O17 C19 H27 SINGLE n 1.089 0.0100 0.984 0.0144 -O17 C21 H28 SINGLE n 1.089 0.0100 0.984 0.0144 -O17 C21 H29 SINGLE n 1.089 0.0100 0.984 0.0144 -O17 C22 H30 SINGLE n 1.089 0.0100 0.993 0.0148 -O17 C24 H31 SINGLE n 1.089 0.0100 0.983 0.0150 -O17 C24 H32 SINGLE n 1.089 0.0100 0.983 0.0150 -O17 C23 H33 SINGLE n 1.089 0.0100 0.984 0.0144 -O17 C23 H34 SINGLE n 1.089 0.0100 0.984 0.0144 -O17 C18 H35 SINGLE n 1.089 0.0100 0.993 0.0148 -O17 C17 H36 SINGLE n 1.089 0.0100 0.983 0.0150 -O17 C17 H37 SINGLE n 1.089 0.0100 0.983 0.0150 +O17 C14 N3 TRIPLE n 1.143 0.0104 1.143 0.0104 +O17 C25 C20 SINGLE n 1.538 0.0100 1.538 0.0100 +O17 C16 C25 SINGLE n 1.533 0.0100 1.533 0.0100 +O17 C20 C19 SINGLE n 1.528 0.0103 1.528 0.0103 +O17 C20 C21 SINGLE n 1.528 0.0103 1.528 0.0103 +O17 C13 C14 SINGLE n 1.433 0.0100 1.433 0.0100 +O17 C19 C18 SINGLE n 1.528 0.0103 1.528 0.0103 +O17 N4 C16 SINGLE n 1.471 0.0114 1.471 0.0114 +O17 C15 N4 SINGLE n 1.348 0.0100 1.348 0.0100 +O17 C16 C17 SINGLE n 1.533 0.0100 1.533 0.0100 +O17 C16 C24 SINGLE n 1.533 0.0100 1.533 0.0100 +O17 C15 C13 SINGLE y 1.421 0.0126 1.421 0.0126 +O17 C13 C12 DOUBLE y 1.402 0.0128 1.402 0.0128 +O17 C21 C22 SINGLE n 1.528 0.0103 1.528 0.0103 +O17 C18 C17 SINGLE n 1.538 0.0100 1.538 0.0100 +O17 N5 C15 DOUBLE y 1.339 0.0117 1.339 0.0117 +O17 C12 N2 SINGLE n 1.367 0.0189 1.367 0.0189 +O17 C23 C18 SINGLE n 1.528 0.0103 1.528 0.0103 +O17 C12 C11 SINGLE y 1.397 0.0163 1.397 0.0163 +O17 C22 C24 SINGLE n 1.538 0.0100 1.538 0.0100 +O17 C22 C23 SINGLE n 1.528 0.0103 1.528 0.0103 +O17 C10 N5 SINGLE y 1.341 0.0100 1.341 0.0100 +O17 C10 C11 DOUBLE y 1.394 0.0160 1.394 0.0160 +O17 N1 C10 SINGLE n 1.375 0.0138 1.375 0.0138 +O17 C9 N1 SINGLE n 1.408 0.0100 1.408 0.0100 +O17 C9 C8 DOUBLE y 1.390 0.0108 1.390 0.0108 +O17 C8 C7 SINGLE y 1.368 0.0115 1.368 0.0115 +O17 C26 C9 SINGLE y 1.389 0.0100 1.389 0.0100 +O17 C6 C7 DOUBLE y 1.399 0.0100 1.399 0.0100 +O17 C27 C26 DOUBLE y 1.376 0.0100 1.376 0.0100 +O17 C27 C6 SINGLE y 1.404 0.0100 1.404 0.0100 +O17 C6 C5 SINGLE n 1.459 0.0100 1.459 0.0100 +O17 O2 C27 SINGLE n 1.376 0.0125 1.376 0.0125 +O17 C5 C4 DOUBLE n 1.325 0.0200 1.325 0.0200 +O17 C4 C3 SINGLE n 1.386 0.0200 1.386 0.0200 +O17 C28 O2 SINGLE n 1.425 0.0200 1.425 0.0200 +O17 C2 C1 SINGLE n 1.506 0.0200 1.506 0.0200 +O17 N C2 SINGLE n 1.460 0.0122 1.460 0.0122 +O17 C1 O SINGLE n 1.409 0.0191 1.409 0.0191 +O17 O C SINGLE n 1.413 0.0146 1.413 0.0146 +O17 C3 N SINGLE n 1.338 0.0200 1.338 0.0200 +O17 C3 O1 DOUBLE n 1.234 0.0138 1.234 0.0138 +O17 C29 C28 SINGLE n 1.467 0.0200 1.467 0.0200 +O17 N6 C29 TRIPLE n 1.142 0.0162 1.142 0.0162 +O17 C28 H1 SINGLE n 1.092 0.0100 0.986 0.0200 +O17 C28 H2 SINGLE n 1.092 0.0100 0.986 0.0200 +O17 C5 H3 SINGLE n 1.085 0.0150 0.944 0.0200 +O17 C4 H5 SINGLE n 1.085 0.0150 0.942 0.0187 +O17 N H7 SINGLE n 1.013 0.0120 0.871 0.0200 +O17 C2 H8 SINGLE n 1.092 0.0100 0.979 0.0175 +O17 C2 H9 SINGLE n 1.092 0.0100 0.979 0.0175 +O17 C1 H10 SINGLE n 1.092 0.0100 0.982 0.0191 +O17 C1 H11 SINGLE n 1.092 0.0100 0.982 0.0191 +O17 C H12 SINGLE n 1.092 0.0100 0.968 0.0164 +O17 C H13 SINGLE n 1.092 0.0100 0.968 0.0164 +O17 C H14 SINGLE n 1.092 0.0100 0.968 0.0164 +O17 C26 H15 SINGLE n 1.085 0.0150 0.938 0.0200 +O17 C8 H16 SINGLE n 1.085 0.0150 0.942 0.0189 +O17 C7 H17 SINGLE n 1.085 0.0150 0.942 0.0169 +O17 N1 H18 SINGLE n 1.013 0.0120 0.879 0.0200 +O17 N2 H19 SINGLE n 1.013 0.0120 0.880 0.0200 +O17 N2 H20 SINGLE n 1.013 0.0120 0.880 0.0200 +O17 C11 H21 SINGLE n 1.085 0.0150 0.950 0.0100 +O17 N4 H22 SINGLE n 1.013 0.0120 0.870 0.0200 +O17 C25 H23 SINGLE n 1.092 0.0100 0.981 0.0174 +O17 C25 H24 SINGLE n 1.092 0.0100 0.981 0.0174 +O17 C20 H25 SINGLE n 1.092 0.0100 0.992 0.0162 +O17 C19 H26 SINGLE n 1.092 0.0100 0.985 0.0155 +O17 C19 H27 SINGLE n 1.092 0.0100 0.985 0.0155 +O17 C21 H28 SINGLE n 1.092 0.0100 0.985 0.0155 +O17 C21 H29 SINGLE n 1.092 0.0100 0.985 0.0155 +O17 C22 H30 SINGLE n 1.092 0.0100 0.992 0.0162 +O17 C24 H31 SINGLE n 1.092 0.0100 0.981 0.0174 +O17 C24 H32 SINGLE n 1.092 0.0100 0.981 0.0174 +O17 C23 H33 SINGLE n 1.092 0.0100 0.985 0.0155 +O17 C23 H34 SINGLE n 1.092 0.0100 0.985 0.0155 +O17 C18 H35 SINGLE n 1.092 0.0100 0.992 0.0162 +O17 C17 H36 SINGLE n 1.092 0.0100 0.981 0.0174 +O17 C17 H37 SINGLE n 1.092 0.0100 0.981 0.0174 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -192,149 +273,150 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -O17 C28 C29 N6 180.000 3.00 -O17 O2 C28 C29 111.074 2.83 -O17 O2 C28 H1 109.420 1.50 -O17 O2 C28 H2 109.420 1.50 -O17 C29 C28 H1 109.313 1.50 -O17 C29 C28 H2 109.313 1.50 -O17 H1 C28 H2 108.014 1.50 -O17 C27 O2 C28 116.802 1.86 -O17 C26 C27 C6 120.773 1.50 -O17 C26 C27 O2 123.412 1.50 -O17 C6 C27 O2 115.814 1.50 -O17 C7 C6 C27 116.904 1.50 -O17 C7 C6 C5 122.477 1.66 -O17 C27 C6 C5 120.619 1.50 -O17 C6 C5 C4 127.258 1.50 -O17 C6 C5 H3 116.294 1.50 -O17 C4 C5 H3 116.453 1.60 -O17 C5 C4 C3 121.613 2.02 -O17 C5 C4 H5 119.447 1.90 -O17 C3 C4 H5 118.940 1.50 -O17 C4 C3 N 115.631 1.50 -O17 C4 C3 O1 122.772 1.50 -O17 N C3 O1 121.597 1.50 -O17 C2 N C3 123.336 1.50 -O17 C2 N H7 117.500 2.56 -O17 C3 N H7 119.164 1.93 -O17 C1 C2 N 112.279 1.50 -O17 C1 C2 H8 109.233 1.50 -O17 C1 C2 H9 109.233 1.50 -O17 N C2 H8 108.374 1.50 -O17 N C2 H9 108.374 1.50 -O17 H8 C2 H9 108.238 1.99 -O17 C2 C1 O 109.144 1.95 -O17 C2 C1 H10 109.857 1.50 -O17 C2 C1 H11 109.857 1.50 -O17 O C1 H10 109.805 1.50 -O17 O C1 H11 109.805 1.50 -O17 H10 C1 H11 108.313 1.50 -O17 C1 O C 112.210 1.50 -O17 O C H12 109.470 1.50 -O17 O C H13 109.470 1.50 -O17 O C H14 109.470 1.50 -O17 H12 C H13 109.532 1.53 -O17 H12 C H14 109.532 1.53 -O17 H13 C H14 109.532 1.53 -O17 C9 C26 C27 120.573 1.50 -O17 C9 C26 H15 120.014 1.50 -O17 C27 C26 H15 119.412 1.50 -O17 N1 C9 C8 119.682 3.00 -O17 N1 C9 C26 120.400 2.70 -O17 C8 C9 C26 119.917 1.50 -O17 C9 C8 C7 120.706 1.50 -O17 C9 C8 H16 119.488 1.50 -O17 C7 C8 H16 119.806 1.50 -O17 C8 C7 C6 121.126 1.50 -O17 C8 C7 H17 119.527 1.50 -O17 C6 C7 H17 119.347 1.50 -O17 C10 N1 C9 128.211 2.93 -O17 C10 N1 H18 116.013 2.55 -O17 C9 N1 H18 115.776 2.63 -O17 N5 C10 C11 121.842 1.50 -O17 N5 C10 N1 118.130 1.90 -O17 C11 C10 N1 120.028 2.89 -O17 C15 N5 C10 118.451 1.50 -O17 N4 C15 C13 120.447 1.50 -O17 N4 C15 N5 118.598 1.88 -O17 C13 C15 N5 120.955 1.50 -O17 C14 C13 C15 120.022 2.02 -O17 C14 C13 C12 120.106 2.08 -O17 C15 C13 C12 119.872 1.50 -O17 N3 C14 C13 177.968 1.50 -O17 C13 C12 N2 120.805 1.50 -O17 C13 C12 C11 119.128 1.58 -O17 N2 C12 C11 120.066 1.50 -O17 C12 N2 H19 119.767 1.50 -O17 C12 N2 H20 119.767 1.50 -O17 H19 N2 H20 120.467 3.00 -O17 C12 C11 C10 119.752 1.50 -O17 C12 C11 H21 119.694 1.50 -O17 C10 C11 H21 120.555 1.50 -O17 C16 N4 C15 123.535 2.42 -O17 C16 N4 H22 117.604 1.84 -O17 C15 N4 H22 118.860 1.52 -O17 C25 C16 N4 109.913 2.37 -O17 C25 C16 C17 108.673 1.50 -O17 C25 C16 C24 108.673 1.50 -O17 N4 C16 C17 109.913 2.37 -O17 N4 C16 C24 109.913 2.37 -O17 C17 C16 C24 108.673 1.50 -O17 C20 C25 C16 110.080 1.50 -O17 C20 C25 H23 109.746 1.50 -O17 C20 C25 H24 109.746 1.50 -O17 C16 C25 H23 109.684 1.50 -O17 C16 C25 H24 109.684 1.50 -O17 H23 C25 H24 108.189 1.50 -O17 C25 C20 C19 109.338 1.50 -O17 C25 C20 C21 109.338 1.50 -O17 C25 C20 H25 109.474 1.50 -O17 C19 C20 C21 109.627 1.50 -O17 C19 C20 H25 109.490 1.50 -O17 C21 C20 H25 109.490 1.50 -O17 C20 C19 C18 109.494 1.50 -O17 C20 C19 H26 109.767 1.50 -O17 C20 C19 H27 109.767 1.50 -O17 C18 C19 H26 109.767 1.50 -O17 C18 C19 H27 109.767 1.50 -O17 H26 C19 H27 108.211 1.50 -O17 C20 C21 C22 109.494 1.50 -O17 C20 C21 H28 109.767 1.50 -O17 C20 C21 H29 109.767 1.50 -O17 C22 C21 H28 109.767 1.50 -O17 C22 C21 H29 109.767 1.50 -O17 H28 C21 H29 108.211 1.50 -O17 C21 C22 C24 109.338 1.50 -O17 C21 C22 C23 109.627 1.50 -O17 C21 C22 H30 109.490 1.50 -O17 C24 C22 C23 109.338 1.50 -O17 C24 C22 H30 109.474 1.50 -O17 C23 C22 H30 109.490 1.50 -O17 C16 C24 C22 110.080 1.50 -O17 C16 C24 H31 109.684 1.50 -O17 C16 C24 H32 109.684 1.50 -O17 C22 C24 H31 109.746 1.50 -O17 C22 C24 H32 109.746 1.50 -O17 H31 C24 H32 108.189 1.50 -O17 C18 C23 C22 109.494 1.50 -O17 C18 C23 H33 109.767 1.50 -O17 C18 C23 H34 109.767 1.50 -O17 C22 C23 H33 109.767 1.50 -O17 C22 C23 H34 109.767 1.50 -O17 H33 C23 H34 108.211 1.50 -O17 C19 C18 C17 109.338 1.50 -O17 C19 C18 C23 109.627 1.50 -O17 C19 C18 H35 109.490 1.50 -O17 C17 C18 C23 109.338 1.50 -O17 C17 C18 H35 109.474 1.50 -O17 C23 C18 H35 109.490 1.50 -O17 C16 C17 C18 110.080 1.50 -O17 C16 C17 H36 109.684 1.50 -O17 C16 C17 H37 109.684 1.50 -O17 C18 C17 H36 109.746 1.50 -O17 C18 C17 H37 109.746 1.50 -O17 H36 C17 H37 108.189 1.50 +O17 C28 C29 N6 180.000 3.00 +O17 O2 C28 C29 110.715 3.00 +O17 O2 C28 H1 109.367 1.50 +O17 O2 C28 H2 109.367 1.50 +O17 C29 C28 H1 109.302 1.50 +O17 C29 C28 H2 109.302 1.50 +O17 H1 C28 H2 108.578 2.96 +O17 C27 O2 C28 118.258 1.50 +O17 C26 C27 C6 121.982 1.50 +O17 C26 C27 O2 122.614 1.50 +O17 C6 C27 O2 115.404 1.50 +O17 C7 C6 C27 116.262 1.50 +O17 C7 C6 C5 122.831 2.69 +O17 C27 C6 C5 120.907 2.47 +O17 C6 C5 C4 127.219 1.91 +O17 C6 C5 H3 116.308 1.50 +O17 C4 C5 H3 116.474 1.95 +O17 C5 C4 C3 121.678 3.00 +O17 C5 C4 H5 119.358 3.00 +O17 C3 C4 H5 118.964 1.50 +O17 C4 C3 N 114.930 3.00 +O17 C4 C3 O1 122.819 1.50 +O17 N C3 O1 122.251 2.06 +O17 C2 N C3 123.073 1.50 +O17 C2 N H7 117.915 3.00 +O17 C3 N H7 119.012 2.32 +O17 C1 C2 N 112.328 1.50 +O17 C1 C2 H8 109.241 1.50 +O17 C1 C2 H9 109.241 1.50 +O17 N C2 H8 108.581 1.50 +O17 N C2 H9 108.581 1.50 +O17 H8 C2 H9 108.339 3.00 +O17 C2 C1 O 108.012 1.50 +O17 C2 C1 H10 109.990 1.50 +O17 C2 C1 H11 109.990 1.50 +O17 O C1 H10 109.839 1.50 +O17 O C1 H11 109.839 1.50 +O17 H10 C1 H11 108.300 2.14 +O17 C1 O C 112.252 2.39 +O17 O C H12 109.428 1.50 +O17 O C H13 109.428 1.50 +O17 O C H14 109.428 1.50 +O17 H12 C H13 109.526 2.98 +O17 H12 C H14 109.526 2.98 +O17 H13 C H14 109.526 2.98 +O17 C9 C26 C27 119.839 2.14 +O17 C9 C26 H15 120.336 1.50 +O17 C27 C26 H15 119.824 1.50 +O17 N1 C9 C8 120.177 3.00 +O17 N1 C9 C26 120.737 3.00 +O17 C8 C9 C26 119.086 1.50 +O17 C9 C8 C7 119.997 1.50 +O17 C9 C8 H16 119.860 1.50 +O17 C7 C8 H16 120.144 1.50 +O17 C8 C7 C6 122.835 1.50 +O17 C8 C7 H17 118.712 1.50 +O17 C6 C7 H17 118.453 1.50 +O17 C10 N1 C9 128.229 3.00 +O17 C10 N1 H18 116.046 3.00 +O17 C9 N1 H18 115.725 3.00 +O17 N5 C10 C11 121.937 1.50 +O17 N5 C10 N1 117.411 3.00 +O17 C11 C10 N1 120.652 3.00 +O17 C15 N5 C10 118.761 1.50 +O17 N4 C15 C13 120.834 2.68 +O17 N4 C15 N5 118.233 3.00 +O17 C13 C15 N5 120.932 1.50 +O17 C14 C13 C15 120.210 3.00 +O17 C14 C13 C12 119.977 3.00 +O17 C15 C13 C12 119.813 1.50 +O17 N3 C14 C13 180.000 3.00 +O17 C13 C12 N2 120.704 1.50 +O17 C13 C12 C11 118.758 2.44 +O17 N2 C12 C11 120.538 1.50 +O17 C12 N2 H19 119.992 3.00 +O17 C12 N2 H20 119.992 3.00 +O17 H19 N2 H20 120.017 3.00 +O17 C12 C11 C10 119.799 1.50 +O17 C12 C11 H21 119.988 1.50 +O17 C10 C11 H21 120.213 1.50 +O17 C16 N4 C15 125.153 3.00 +O17 C16 N4 H22 116.419 1.50 +O17 C15 N4 H22 118.428 3.00 +O17 C25 C16 N4 109.671 3.00 +O17 C25 C16 C17 108.825 1.50 +O17 C25 C16 C24 108.825 1.50 +O17 N4 C16 C17 109.671 3.00 +O17 N4 C16 C24 109.671 3.00 +O17 C17 C16 C24 108.825 1.50 +O17 C20 C25 C16 109.356 1.50 +O17 C20 C25 H23 109.817 1.50 +O17 C20 C25 H24 109.817 1.50 +O17 C16 C25 H23 109.329 1.50 +O17 C16 C25 H24 109.329 1.50 +O17 H23 C25 H24 108.186 3.00 +O17 C25 C20 C19 109.229 1.50 +O17 C25 C20 C21 109.229 1.50 +O17 C25 C20 H25 109.459 1.50 +O17 C19 C20 C21 109.647 1.50 +O17 C19 C20 H25 109.507 1.50 +O17 C21 C20 H25 109.507 1.50 +O17 C20 C19 C18 109.536 1.50 +O17 C20 C19 H26 109.753 1.50 +O17 C20 C19 H27 109.753 1.50 +O17 C18 C19 H26 109.753 1.50 +O17 C18 C19 H27 109.753 1.50 +O17 H26 C19 H27 108.202 1.50 +O17 C20 C21 C22 109.536 1.50 +O17 C20 C21 H28 109.753 1.50 +O17 C20 C21 H29 109.753 1.50 +O17 C22 C21 H28 109.753 1.50 +O17 C22 C21 H29 109.753 1.50 +O17 H28 C21 H29 108.202 1.50 +O17 C21 C22 C24 109.229 1.50 +O17 C21 C22 C23 109.647 1.50 +O17 C21 C22 H30 109.507 1.50 +O17 C24 C22 C23 109.229 1.50 +O17 C24 C22 H30 109.459 1.50 +O17 C23 C22 H30 109.507 1.50 +O17 C16 C24 C22 109.356 1.50 +O17 C16 C24 H31 109.329 1.50 +O17 C16 C24 H32 109.329 1.50 +O17 C22 C24 H31 109.817 1.50 +O17 C22 C24 H32 109.817 1.50 +O17 H31 C24 H32 108.186 3.00 +O17 C18 C23 C22 109.536 1.50 +O17 C18 C23 H33 109.753 1.50 +O17 C18 C23 H34 109.753 1.50 +O17 C22 C23 H33 109.753 1.50 +O17 C22 C23 H34 109.753 1.50 +O17 H33 C23 H34 108.202 1.50 +O17 C19 C18 C17 109.229 1.50 +O17 C19 C18 C23 109.647 1.50 +O17 C19 C18 H35 109.507 1.50 +O17 C17 C18 C23 109.229 1.50 +O17 C17 C18 H35 109.459 1.50 +O17 C23 C18 H35 109.507 1.50 +O17 C16 C17 C18 109.356 1.50 +O17 C16 C17 H36 109.329 1.50 +O17 C16 C17 H37 109.329 1.50 +O17 C18 C17 H36 109.817 1.50 +O17 C18 C17 H37 109.817 1.50 +O17 H36 C17 H37 108.186 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -345,47 +427,46 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -O17 sp2_sp3_8 C3 N C2 C1 120.000 10.0 6 -O17 sp3_sp3_112 O C1 C2 N 180.000 10.0 3 -O17 sp3_sp3_121 C2 C1 O C 180.000 10.0 3 -O17 sp3_sp3_124 H12 C O C1 180.000 10.0 3 -O17 const_22 C27 C26 C9 N1 180.000 10.0 2 -O17 const_26 C7 C8 C9 N1 180.000 10.0 2 -O17 sp2_sp2_13 C8 C9 N1 C10 180.000 5.0 2 -O17 const_29 C6 C7 C8 C9 0.000 10.0 2 -O17 sp2_sp2_11 N5 C10 N1 C9 0.000 5.0 2 -O17 sp3_sp3_127 N6 C29 C28 O2 180.000 10.0 3 -O17 const_sp2_sp2_2 N1 C10 N5 C15 180.000 5.0 2 -O17 const_39 N1 C10 C11 C12 180.000 10.0 2 -O17 const_sp2_sp2_4 N4 C15 N5 C10 180.000 5.0 2 -O17 const_sp2_sp2_8 C14 C13 C15 N4 0.000 5.0 2 -O17 sp2_sp2_1 C13 C15 N4 C16 180.000 5.0 2 -O17 other_tor_1 N3 C14 C13 C15 90.000 10.0 1 -O17 const_12 N2 C12 C13 C14 0.000 10.0 2 -O17 sp2_sp2_5 C13 C12 N2 H19 180.000 5.0 2 -O17 const_14 C10 C11 C12 N2 180.000 10.0 2 -O17 sp2_sp3_2 C15 N4 C16 C25 120.000 10.0 6 -O17 sp3_sp3_109 C29 C28 O2 C27 180.000 10.0 3 -O17 sp3_sp3_7 N4 C16 C25 C20 180.000 10.0 3 -O17 sp3_sp3_106 N4 C16 C24 C22 -60.000 10.0 3 -O17 sp3_sp3_49 N4 C16 C17 C18 -60.000 10.0 3 -O17 sp3_sp3_10 C19 C20 C25 C16 -60.000 10.0 3 -O17 sp3_sp3_19 C18 C19 C20 C25 60.000 10.0 3 -O17 sp3_sp3_82 C25 C20 C21 C22 60.000 10.0 3 -O17 sp3_sp3_28 C17 C18 C19 C20 -60.000 10.0 3 -O17 sp3_sp3_91 C20 C21 C22 C24 -60.000 10.0 3 -O17 sp3_sp3_73 C21 C22 C24 C16 60.000 10.0 3 -O17 sp3_sp3_64 C21 C22 C23 C18 -60.000 10.0 3 -O17 sp3_sp3_55 C19 C18 C23 C22 60.000 10.0 3 -O17 sp3_sp3_37 C16 C17 C18 C19 60.000 10.0 3 -O17 sp2_sp2_21 C26 C27 O2 C28 180.000 5.0 2 -O17 const_18 C9 C26 C27 O2 180.000 10.0 2 -O17 const_44 O2 C27 C6 C5 0.000 10.0 2 -O17 const_35 C5 C6 C7 C8 180.000 10.0 2 -O17 sp2_sp2_17 C4 C5 C6 C7 180.000 5.0 2 -O17 sp2_sp2_23 C3 C4 C5 C6 180.000 5.0 2 -O17 sp2_sp2_27 N C3 C4 C5 180.000 5.0 2 -O17 sp2_sp2_31 C4 C3 N C2 180.000 5.0 2 +O17 sp2_sp3_1 C3 N C2 C1 120.000 20.0 6 +O17 sp3_sp3_1 O C1 C2 N 180.000 10.0 3 +O17 sp3_sp3_2 C2 C1 O C 180.000 10.0 3 +O17 sp3_sp3_3 H12 C O C1 180.000 10.0 3 +O17 const_0 C27 C26 C9 N1 180.000 0.0 1 +O17 const_1 C7 C8 C9 N1 180.000 0.0 1 +O17 sp2_sp2_1 C8 C9 N1 C10 180.000 5.0 2 +O17 const_2 C6 C7 C8 C9 0.000 0.0 1 +O17 sp2_sp2_2 N5 C10 N1 C9 0.000 5.0 2 +O17 const_3 N1 C10 N5 C15 180.000 0.0 1 +O17 const_4 N1 C10 C11 C12 180.000 0.0 1 +O17 const_5 N4 C15 N5 C10 180.000 0.0 1 +O17 const_6 C14 C13 C15 N4 0.000 0.0 1 +O17 sp2_sp2_3 C13 C15 N4 C16 180.000 5.0 2 +O17 const_7 N2 C12 C13 C14 0.000 0.0 1 +O17 sp2_sp2_4 C13 C12 N2 H19 180.000 5.0 2 +O17 const_8 C10 C11 C12 N2 180.000 0.0 1 +O17 sp2_sp3_2 C15 N4 C16 C25 120.000 20.0 6 +O17 sp2_sp3_3 C29 C28 O2 C27 180.000 20.0 3 +O17 sp3_sp3_4 N4 C16 C25 C20 180.000 10.0 3 +O17 sp3_sp3_5 N4 C16 C24 C22 -60.000 10.0 3 +O17 sp3_sp3_6 N4 C16 C17 C18 -60.000 10.0 3 +O17 sp3_sp3_7 C19 C20 C25 C16 -60.000 10.0 3 +O17 sp3_sp3_8 C18 C19 C20 C25 60.000 10.0 3 +O17 sp3_sp3_9 C25 C20 C21 C22 60.000 10.0 3 +O17 sp3_sp3_10 C17 C18 C19 C20 -60.000 10.0 3 +O17 sp3_sp3_11 C20 C21 C22 C24 -60.000 10.0 3 +O17 sp3_sp3_12 C21 C22 C24 C16 60.000 10.0 3 +O17 sp3_sp3_13 C21 C22 C23 C18 -60.000 10.0 3 +O17 sp3_sp3_14 C19 C18 C23 C22 60.000 10.0 3 +O17 sp3_sp3_15 C16 C17 C18 C19 60.000 10.0 3 +O17 sp2_sp2_5 C26 C27 O2 C28 180.000 5.0 2 +O17 const_9 C9 C26 C27 O2 180.000 0.0 1 +O17 const_10 O2 C27 C6 C5 0.000 0.0 1 +O17 const_11 C5 C6 C7 C8 180.000 0.0 1 +O17 sp2_sp2_6 C4 C5 C6 C7 180.000 5.0 2 +O17 sp2_sp2_7 C3 C4 C5 C6 180.000 5.0 2 +O17 sp2_sp2_8 N C3 C4 C5 180.000 5.0 2 +O17 sp2_sp2_9 C4 C3 N C2 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -394,85 +475,130 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -O17 chir_1 C16 N4 C25 C17 both -O17 chir_2 C20 C25 C19 C21 both -O17 chir_3 C22 C24 C21 C23 both -O17 chir_4 C18 C17 C19 C23 both +O17 chir_1 C16 N4 C25 C17 both +O17 chir_2 C20 C25 C19 C21 both +O17 chir_3 C22 C24 C21 C23 both +O17 chir_4 C18 C17 C19 C23 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -O17 plan-1 C26 0.020 -O17 plan-1 C27 0.020 -O17 plan-1 C5 0.020 -O17 plan-1 C6 0.020 -O17 plan-1 C7 0.020 -O17 plan-1 C8 0.020 -O17 plan-1 C9 0.020 -O17 plan-1 H15 0.020 -O17 plan-1 H16 0.020 -O17 plan-1 H17 0.020 -O17 plan-1 N1 0.020 -O17 plan-1 O2 0.020 -O17 plan-2 C10 0.020 -O17 plan-2 C11 0.020 -O17 plan-2 C12 0.020 -O17 plan-2 C13 0.020 -O17 plan-2 C14 0.020 -O17 plan-2 C15 0.020 -O17 plan-2 H21 0.020 -O17 plan-2 N1 0.020 -O17 plan-2 N2 0.020 -O17 plan-2 N4 0.020 -O17 plan-2 N5 0.020 -O17 plan-3 C4 0.020 -O17 plan-3 C5 0.020 -O17 plan-3 C6 0.020 -O17 plan-3 H3 0.020 -O17 plan-4 C3 0.020 -O17 plan-4 C4 0.020 -O17 plan-4 C5 0.020 -O17 plan-4 H5 0.020 -O17 plan-5 C3 0.020 -O17 plan-5 C4 0.020 -O17 plan-5 N 0.020 -O17 plan-5 O1 0.020 -O17 plan-6 C2 0.020 -O17 plan-6 C3 0.020 -O17 plan-6 H7 0.020 -O17 plan-6 N 0.020 -O17 plan-7 C10 0.020 -O17 plan-7 C9 0.020 -O17 plan-7 H18 0.020 -O17 plan-7 N1 0.020 -O17 plan-8 C12 0.020 -O17 plan-8 H19 0.020 -O17 plan-8 H20 0.020 -O17 plan-8 N2 0.020 -O17 plan-9 C15 0.020 -O17 plan-9 C16 0.020 -O17 plan-9 H22 0.020 -O17 plan-9 N4 0.020 +O17 plan-1 C26 0.020 +O17 plan-1 C27 0.020 +O17 plan-1 C5 0.020 +O17 plan-1 C6 0.020 +O17 plan-1 C7 0.020 +O17 plan-1 C8 0.020 +O17 plan-1 C9 0.020 +O17 plan-1 H15 0.020 +O17 plan-1 H16 0.020 +O17 plan-1 H17 0.020 +O17 plan-1 N1 0.020 +O17 plan-1 O2 0.020 +O17 plan-2 C10 0.020 +O17 plan-2 C11 0.020 +O17 plan-2 C12 0.020 +O17 plan-2 C13 0.020 +O17 plan-2 C14 0.020 +O17 plan-2 C15 0.020 +O17 plan-2 H21 0.020 +O17 plan-2 N1 0.020 +O17 plan-2 N2 0.020 +O17 plan-2 N4 0.020 +O17 plan-2 N5 0.020 +O17 plan-3 C4 0.020 +O17 plan-3 C5 0.020 +O17 plan-3 C6 0.020 +O17 plan-3 H3 0.020 +O17 plan-4 C3 0.020 +O17 plan-4 C4 0.020 +O17 plan-4 C5 0.020 +O17 plan-4 H5 0.020 +O17 plan-5 C3 0.020 +O17 plan-5 C4 0.020 +O17 plan-5 N 0.020 +O17 plan-5 O1 0.020 +O17 plan-6 C2 0.020 +O17 plan-6 C3 0.020 +O17 plan-6 H7 0.020 +O17 plan-6 N 0.020 +O17 plan-7 C10 0.020 +O17 plan-7 C9 0.020 +O17 plan-7 H18 0.020 +O17 plan-7 N1 0.020 +O17 plan-8 C12 0.020 +O17 plan-8 H19 0.020 +O17 plan-8 H20 0.020 +O17 plan-8 N2 0.020 +O17 plan-9 C15 0.020 +O17 plan-9 C16 0.020 +O17 plan-9 H22 0.020 +O17 plan-9 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +O17 ring-1 C27 YES +O17 ring-1 C6 YES +O17 ring-1 C26 YES +O17 ring-1 C9 YES +O17 ring-1 C8 YES +O17 ring-1 C7 YES +O17 ring-2 C10 YES +O17 ring-2 N5 YES +O17 ring-2 C15 YES +O17 ring-2 C13 YES +O17 ring-2 C12 YES +O17 ring-2 C11 YES +O17 ring-3 C16 NO +O17 ring-3 C25 NO +O17 ring-3 C20 NO +O17 ring-3 C19 NO +O17 ring-3 C18 NO +O17 ring-3 C17 NO +O17 ring-4 C16 NO +O17 ring-4 C25 NO +O17 ring-4 C20 NO +O17 ring-4 C21 NO +O17 ring-4 C22 NO +O17 ring-4 C24 NO +O17 ring-5 C16 NO +O17 ring-5 C22 NO +O17 ring-5 C24 NO +O17 ring-5 C23 NO +O17 ring-5 C18 NO +O17 ring-5 C17 NO +O17 ring-6 C20 NO +O17 ring-6 C19 NO +O17 ring-6 C21 NO +O17 ring-6 C22 NO +O17 ring-6 C23 NO +O17 ring-6 C18 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -O17 SMILES ACDLabs 12.01 O=C(NCCOC)\C=C\c1ccc(cc1OCC#N)Nc5nc(NC42CC3CC(CC(C2)C3)C4)c(C#N)c(c5)N -O17 InChI InChI 1.03 InChI=1S/C30H35N7O3/c1-39-9-7-34-28(38)5-3-22-2-4-23(13-26(22)40-8-6-31)35-27-14-25(33)24(18-32)29(36-27)37-30-15-19-10-20(16-30)12-21(11-19)17-30/h2-5,13-14,19-21H,7-12,15-17H2,1H3,(H,34,38)(H4,33,35,36,37)/b5-3+/t19-,20+,21-,30- -O17 InChIKey InChI 1.03 XFGLTLTUEITKOH-SWLKYIRASA-N -O17 SMILES_CANONICAL CACTVS 3.385 COCCNC(=O)/C=C/c1ccc(Nc2cc(N)c(C#N)c(NC34CC5CC(CC(C5)C3)C4)n2)cc1OCC#N -O17 SMILES CACTVS 3.385 COCCNC(=O)C=Cc1ccc(Nc2cc(N)c(C#N)c(NC34CC5CC(CC(C5)C3)C4)n2)cc1OCC#N -O17 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 COCCNC(=O)/C=C/c1ccc(cc1OCC#N)Nc2cc(c(c(n2)NC34CC5CC(C3)CC(C5)C4)C#N)N -O17 SMILES "OpenEye OEToolkits" 1.7.6 COCCNC(=O)C=Cc1ccc(cc1OCC#N)Nc2cc(c(c(n2)NC34CC5CC(C3)CC(C5)C4)C#N)N +O17 SMILES ACDLabs 12.01 "O=C(NCCOC)\C=C\c1ccc(cc1OCC#N)Nc5nc(NC42CC3CC(CC(C2)C3)C4)c(C#N)c(c5)N" +O17 InChI InChI 1.03 "InChI=1S/C30H35N7O3/c1-39-9-7-34-28(38)5-3-22-2-4-23(13-26(22)40-8-6-31)35-27-14-25(33)24(18-32)29(36-27)37-30-15-19-10-20(16-30)12-21(11-19)17-30/h2-5,13-14,19-21H,7-12,15-17H2,1H3,(H,34,38)(H4,33,35,36,37)/b5-3+/t19-,20+,21-,30-" +O17 InChIKey InChI 1.03 XFGLTLTUEITKOH-SWLKYIRASA-N +O17 SMILES_CANONICAL CACTVS 3.385 "COCCNC(=O)/C=C/c1ccc(Nc2cc(N)c(C#N)c(NC34CC5CC(CC(C5)C3)C4)n2)cc1OCC#N" +O17 SMILES CACTVS 3.385 "COCCNC(=O)C=Cc1ccc(Nc2cc(N)c(C#N)c(NC34CC5CC(CC(C5)C3)C4)n2)cc1OCC#N" +O17 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COCCNC(=O)/C=C/c1ccc(cc1OCC#N)Nc2cc(c(c(n2)NC34CC5CC(C3)CC(C5)C4)C#N)N" +O17 SMILES "OpenEye OEToolkits" 1.7.6 "COCCNC(=O)C=Cc1ccc(cc1OCC#N)Nc2cc(c(c(n2)NC34CC5CC(C3)CC(C5)C4)C#N)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -O17 acedrg 243 "dictionary generator" -O17 acedrg_database 11 "data source" -O17 rdkit 2017.03.2 "Chemoinformatics tool" -O17 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +O17 acedrg 326 "dictionary generator" +O17 acedrg_database 12 "data source" +O17 rdkit 2023.03.3 "Chemoinformatics tool" +O17 servalcat 0.4.120 'optimization tool' diff --git a/o/O1H.cif b/o/O1H.cif index 3830310e4..83ddf26da 100644 --- a/o/O1H.cif +++ b/o/O1H.cif @@ -7,130 +7,184 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -O1H O1H 4-[[5-[7-chloranyl-3-(1~{H}-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzenecarbonitrile NON-POLYMER 48 33 . +O1H O1H "4-[[5-[7-chloranyl-3-(1~{H}-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzenecarbonitrile" NON-POLYMER 48 33 . data_comp_O1H loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -O1H N1 N NT 0 30.085 29.206 -3.509 -O1H N3 N NRD5 0 26.887 33.542 0.074 -O1H C4 C CR15 0 30.788 28.505 -1.559 -O1H C5 C CR15 0 31.278 27.705 -2.586 -O1H C6 C CH2 0 29.454 29.929 -4.605 -O1H C7 C CR6 0 27.947 29.851 -4.558 -O1H C8 C CR16 0 27.299 28.623 -4.640 -O1H C10 C CR6 0 25.168 29.694 -4.458 -O1H C13 C CR16 0 27.178 31.002 -4.420 -O1H C15 C CR56 0 27.255 31.418 -0.573 -O1H C17 C CR6 0 24.983 30.582 0.168 -O1H C20 C CR15 0 21.762 27.963 0.591 -O1H C21 C CR56 0 22.998 28.657 0.563 -O1H C22 C CR16 0 24.326 28.402 0.972 -O1H N2 N NSP 0 22.587 29.539 -4.329 -O1H C11 C CSP 0 23.731 29.609 -4.409 -O1H C9 C CR16 0 25.929 28.539 -4.593 -O1H C12 C CR16 0 25.795 30.930 -4.371 -O1H N N NRD5 0 30.865 28.112 -3.783 -O1H C3 C CR5 0 30.027 29.467 -2.169 -O1H C2 C CR6 0 29.260 30.576 -1.590 -O1H C1 C CR16 0 29.818 31.858 -1.524 -O1H C14 C CR16 0 27.967 30.353 -1.114 -O1H N5 N NR5 0 26.007 31.551 -0.031 -O1H N4 N NRD5 0 25.818 32.854 0.354 -O1H C16 C CR56 0 27.809 32.696 -0.503 -O1H C C CR6 0 29.105 32.924 -0.983 -O1H CL CL CL 0 29.812 34.491 -0.908 -O1H C23 C CR16 0 25.293 29.367 0.766 -O1H C19 C CR56 0 22.696 29.887 -0.042 -O1H C18 C CR16 0 23.684 30.849 -0.242 -O1H N7 N NRD5 0 20.802 28.695 0.056 -O1H N6 N NR5 0 21.375 29.870 -0.329 -O1H H1 H H 0 30.943 28.412 -0.634 -O1H H2 H H 0 31.840 26.958 -2.454 -O1H H4 H H 0 29.765 29.559 -5.456 -O1H H3 H H 0 29.731 30.866 -4.568 -O1H H5 H H 0 27.809 27.835 -4.731 -O1H H8 H H 0 27.602 31.842 -4.360 -O1H H12 H H 0 21.630 27.093 0.941 -O1H H13 H H 0 24.547 27.588 1.377 -O1H H6 H H 0 25.510 27.699 -4.652 -O1H H7 H H 0 25.287 31.717 -4.280 -O1H H H H 0 30.691 31.997 -1.850 -O1H H9 H H 0 27.595 29.494 -1.161 -O1H H14 H H 0 26.175 29.192 1.039 -O1H H10 H H 0 23.486 31.675 -0.647 -O1H H11 H H 0 20.897 30.508 -0.715 +O1H N1 N1 N NH0 0 1.340 2.004 -0.502 +O1H N3 N2 N N20 0 0.044 -4.417 0.409 +O1H C4 C1 C CR15 0 0.432 1.937 1.495 +O1H C5 C2 C CR15 0 0.717 3.249 1.130 +O1H C6 C3 C CH2 0 1.827 1.758 -1.852 +O1H C7 C4 C CR6 0 3.161 2.404 -2.142 +O1H C8 C5 C CR16 0 4.342 1.772 -1.797 +O1H C10 C6 C CR6 0 5.613 3.583 -2.689 +O1H C13 C7 C CR16 0 3.225 3.635 -2.772 +O1H C15 C8 C CR56 0 -0.668 -2.298 0.687 +O1H C17 C9 C CR6 0 -3.062 -3.011 1.305 +O1H C20 C10 C CR15 0 -7.080 -2.182 2.193 +O1H C21 C11 C CR56 0 -5.765 -2.697 2.042 +O1H C22 C12 C CR16 0 -5.063 -3.851 2.439 +O1H N2 N3 N NSP 0 7.896 4.680 -3.194 +O1H C11 C13 C CSP 0 6.886 4.195 -2.970 +O1H C9 C14 C CR16 0 5.558 2.349 -2.063 +O1H C12 C15 C CR16 0 4.441 4.230 -3.046 +O1H N N4 N N20 0 1.239 3.312 -0.079 +O1H C3 C16 C CR5 0 0.767 1.151 0.411 +O1H C2 C17 C CR6 0 0.683 -0.322 0.425 +O1H C1 C18 C CR16 0 1.752 -1.126 0.029 +O1H C14 C19 C CR16 0 -0.528 -0.911 0.717 +O1H N5 N5 N NH0 0 -1.679 -3.190 0.966 +O1H N4 N6 N N20 0 -1.209 -4.462 0.748 +O1H C16 C20 C CR56 0 0.426 -3.097 0.355 +O1H C C21 C CR6 0 1.644 -2.504 0.033 +O1H CL CL1 CL CL 0 3.003 -3.487 -0.411 +O1H C23 C22 C CR16 0 -3.743 -3.996 2.084 +O1H C19 C23 C CR56 0 -5.093 -1.717 1.289 +O1H C18 C24 C CR16 0 -3.758 -1.866 0.939 +O1H N7 N7 N N20 0 -7.210 -1.012 1.598 +O1H N6 N8 N NH1 0 -6.001 -0.729 1.050 +O1H H1 H1 H H 0 0.054 1.641 2.306 +O1H H2 H2 H H 0 0.561 4.000 1.669 +O1H H4 H4 H H 0 1.902 0.794 -1.995 +O1H H3 H3 H H 0 1.162 2.097 -2.487 +O1H H5 H5 H H 0 4.311 0.930 -1.370 +O1H H8 H8 H H 0 2.426 4.076 -3.014 +O1H H12 H12 H H 0 -7.779 -2.616 2.653 +O1H H13 H13 H H 0 -5.496 -4.517 2.943 +O1H H6 H6 H H 0 6.353 1.904 -1.818 +O1H H7 H7 H H 0 4.469 5.070 -3.472 +O1H H H H H 0 2.579 -0.726 -0.176 +O1H H9 H9 H H 0 -1.255 -0.362 0.954 +O1H H14 H14 H H 0 -3.289 -4.772 2.356 +O1H H10 H10 H H 0 -3.329 -1.210 0.421 +O1H H11 H11 H H 0 -5.854 0.008 0.602 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +O1H N1 N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CC[6a]HH){2|C<3>,2|H<1>} +O1H N3 N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|Cl<1>,3|C<3>} +O1H C4 C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>} +O1H C5 C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|C<4>} +O1H C6 C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2 +O1H C7 C[6a](C[6a]C[6a]H)2(CN[5a]HH){1|C<3>,2|H<1>} +O1H C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +O1H C10 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +O1H C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +O1H C15 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[6a]N[5a])(C[6a]C[6a]H){1|Cl<1>,4|C<3>} +O1H C17 C[6a](N[5a]C[5a,6a]N[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,1|N<2>,1|N<3>,3|C<3>} +O1H C20 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){2|C<3>,2|H<1>} +O1H C21 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<3>,3|H<1>} +O1H C22 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,2|N<3>} +O1H N2 N(CC[6a]) +O1H C11 C(C[6a]C[6a]2)(N) +O1H C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +O1H C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +O1H N N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>} +O1H C3 C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C){2|C<3>,3|H<1>} +O1H C2 C[6a](C[5a]C[5a]N[5a])(C[6a]C[5a,6a]H)(C[6a]C[6a]H){1|Cl<1>,1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|C<3>} +O1H C1 C[6a](C[6a]C[5a,6a]Cl)(C[6a]C[5a]C[6a])(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +O1H C14 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[5a]C[6a])(H){1|H<1>,1|N<3>,2|N<2>,3|C<3>} +O1H N5 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]){3|H<1>,4|C<3>} +O1H N4 N[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]){4|C<3>} +O1H C16 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Cl)(N[5a]N[5a]){2|C<3>,2|H<1>} +O1H C C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(Cl){1|N<2>,1|N<3>,2|C<3>} +O1H CL Cl(C[6a]C[5a,6a]C[6a]) +O1H C23 C[6a](C[6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +O1H C19 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]H){1|C<3>,1|N<3>,2|H<1>} +O1H C18 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]N[5a])(H){2|H<1>,2|N<2>,3|C<3>} +O1H N7 N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){2|C<3>} +O1H N6 N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){2|C<3>,2|H<1>} +O1H H1 H(C[5a]C[5a]2) +O1H H2 H(C[5a]C[5a]N[5a]) +O1H H4 H(CC[6a]N[5a]H) +O1H H3 H(CC[6a]N[5a]H) +O1H H5 H(C[6a]C[6a]2) +O1H H8 H(C[6a]C[6a]2) +O1H H12 H(C[5a]C[5a,6a]N[5a]) +O1H H13 H(C[6a]C[5a,6a]C[6a]) +O1H H6 H(C[6a]C[6a]2) +O1H H7 H(C[6a]C[6a]2) +O1H H H(C[6a]C[6a]2) +O1H H9 H(C[6a]C[5a,6a]C[6a]) +O1H H14 H(C[6a]C[6a]2) +O1H H10 H(C[6a]C[5a,6a]C[6a]) +O1H H11 H(N[5a]C[5a,6a]N[5a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -O1H N2 C11 TRIPLE n 1.149 0.0200 1.149 0.0200 -O1H C10 C11 SINGLE n 1.441 0.0112 1.441 0.0112 -O1H C10 C12 DOUBLE y 1.386 0.0100 1.386 0.0100 -O1H C13 C12 SINGLE y 1.383 0.0100 1.383 0.0100 -O1H C10 C9 SINGLE y 1.386 0.0100 1.386 0.0100 -O1H C7 C13 DOUBLE y 1.387 0.0100 1.387 0.0100 -O1H C8 C9 DOUBLE y 1.369 0.0100 1.369 0.0100 -O1H C7 C8 SINGLE y 1.387 0.0100 1.387 0.0100 -O1H C6 C7 SINGLE n 1.508 0.0100 1.508 0.0100 -O1H N1 C6 SINGLE n 1.455 0.0102 1.455 0.0102 -O1H N1 N SINGLE y 1.371 0.0113 1.371 0.0113 -O1H C5 N DOUBLE y 1.329 0.0120 1.329 0.0120 -O1H N1 C3 SINGLE y 1.365 0.0100 1.365 0.0100 -O1H C4 C5 SINGLE y 1.390 0.0100 1.390 0.0100 -O1H C4 C3 DOUBLE y 1.371 0.0167 1.371 0.0167 -O1H C3 C2 SINGLE n 1.467 0.0100 1.467 0.0100 -O1H C2 C1 DOUBLE y 1.393 0.0100 1.393 0.0100 -O1H C2 C14 SINGLE y 1.392 0.0100 1.392 0.0100 -O1H C1 C SINGLE y 1.382 0.0131 1.382 0.0131 -O1H C15 C14 DOUBLE y 1.389 0.0100 1.389 0.0100 -O1H C CL SINGLE n 1.721 0.0100 1.721 0.0100 -O1H C16 C DOUBLE y 1.397 0.0114 1.397 0.0114 -O1H C15 C16 SINGLE y 1.395 0.0100 1.395 0.0100 -O1H C15 N5 SINGLE y 1.369 0.0100 1.369 0.0100 -O1H N3 C16 SINGLE y 1.377 0.0100 1.377 0.0100 -O1H C17 N5 SINGLE n 1.423 0.0100 1.423 0.0100 -O1H N5 N4 SINGLE y 1.371 0.0100 1.371 0.0100 -O1H N3 N4 DOUBLE y 1.300 0.0100 1.300 0.0100 -O1H C17 C18 SINGLE y 1.383 0.0100 1.383 0.0100 -O1H C17 C23 DOUBLE y 1.382 0.0100 1.382 0.0100 -O1H C19 C18 DOUBLE y 1.391 0.0100 1.391 0.0100 -O1H C22 C23 SINGLE y 1.376 0.0100 1.376 0.0100 -O1H C21 C22 DOUBLE y 1.408 0.0143 1.408 0.0143 -O1H C21 C19 SINGLE y 1.406 0.0100 1.406 0.0100 -O1H C19 N6 SINGLE y 1.352 0.0101 1.352 0.0101 +O1H N2 C11 TRIPLE n 1.143 0.0104 1.143 0.0104 +O1H C10 C11 SINGLE n 1.440 0.0107 1.440 0.0107 +O1H C10 C12 DOUBLE y 1.386 0.0113 1.386 0.0113 +O1H C13 C12 SINGLE y 1.382 0.0100 1.382 0.0100 +O1H C10 C9 SINGLE y 1.386 0.0113 1.386 0.0113 +O1H C7 C13 DOUBLE y 1.382 0.0125 1.382 0.0125 +O1H C8 C9 DOUBLE y 1.372 0.0100 1.372 0.0100 +O1H C7 C8 SINGLE y 1.382 0.0125 1.382 0.0125 +O1H C6 C7 SINGLE n 1.508 0.0100 1.508 0.0100 +O1H N1 C6 SINGLE n 1.452 0.0105 1.452 0.0105 +O1H N1 N SINGLE y 1.372 0.0190 1.372 0.0190 +O1H C5 N DOUBLE y 1.321 0.0100 1.321 0.0100 +O1H N1 C3 SINGLE y 1.368 0.0100 1.368 0.0100 +O1H C4 C5 SINGLE y 1.394 0.0110 1.394 0.0110 +O1H C4 C3 DOUBLE y 1.378 0.0100 1.378 0.0100 +O1H C3 C2 SINGLE n 1.471 0.0100 1.471 0.0100 +O1H C2 C1 DOUBLE y 1.392 0.0100 1.392 0.0100 +O1H C2 C14 SINGLE y 1.372 0.0170 1.372 0.0170 +O1H C1 C SINGLE y 1.381 0.0135 1.381 0.0135 +O1H C15 C14 DOUBLE y 1.393 0.0100 1.393 0.0100 +O1H C CL SINGLE n 1.735 0.0100 1.735 0.0100 +O1H C16 C DOUBLE y 1.395 0.0119 1.395 0.0119 +O1H C15 C16 SINGLE y 1.396 0.0100 1.396 0.0100 +O1H C15 N5 SINGLE y 1.369 0.0100 1.369 0.0100 +O1H N3 C16 SINGLE y 1.377 0.0100 1.377 0.0100 +O1H C17 N5 SINGLE n 1.424 0.0100 1.424 0.0100 +O1H N5 N4 SINGLE y 1.371 0.0100 1.371 0.0100 +O1H N3 N4 DOUBLE y 1.300 0.0100 1.300 0.0100 +O1H C17 C18 SINGLE y 1.384 0.0100 1.384 0.0100 +O1H C17 C23 DOUBLE y 1.404 0.0200 1.404 0.0200 +O1H C19 C18 DOUBLE y 1.393 0.0144 1.393 0.0144 +O1H C22 C23 SINGLE y 1.372 0.0120 1.372 0.0120 +O1H C21 C22 DOUBLE y 1.410 0.0100 1.410 0.0100 +O1H C21 C19 SINGLE y 1.411 0.0103 1.411 0.0103 +O1H C19 N6 SINGLE y 1.364 0.0200 1.364 0.0200 O1H C20 C21 SINGLE y 1.420 0.0100 1.420 0.0100 -O1H N7 N6 SINGLE y 1.360 0.0100 1.360 0.0100 -O1H C20 N7 DOUBLE y 1.319 0.0100 1.319 0.0100 -O1H C4 H1 SINGLE n 1.082 0.0130 0.942 0.0154 -O1H C5 H2 SINGLE n 1.082 0.0130 0.944 0.0172 -O1H C6 H4 SINGLE n 1.089 0.0100 0.978 0.0118 -O1H C6 H3 SINGLE n 1.089 0.0100 0.978 0.0118 -O1H C8 H5 SINGLE n 1.082 0.0130 0.943 0.0173 -O1H C13 H8 SINGLE n 1.082 0.0130 0.943 0.0173 -O1H C20 H12 SINGLE n 1.082 0.0130 0.947 0.0200 -O1H C22 H13 SINGLE n 1.082 0.0130 0.936 0.0100 -O1H C9 H6 SINGLE n 1.082 0.0130 0.941 0.0168 -O1H C12 H7 SINGLE n 1.082 0.0130 0.941 0.0168 -O1H C1 H SINGLE n 1.082 0.0130 0.942 0.0177 -O1H C14 H9 SINGLE n 1.082 0.0130 0.937 0.0100 -O1H C23 H14 SINGLE n 1.082 0.0130 0.940 0.0108 -O1H C18 H10 SINGLE n 1.082 0.0130 0.941 0.0170 -O1H N6 H11 SINGLE n 1.016 0.0100 0.885 0.0160 +O1H N7 N6 SINGLE y 1.357 0.0100 1.357 0.0100 +O1H C20 N7 DOUBLE y 1.319 0.0100 1.319 0.0100 +O1H C4 H1 SINGLE n 1.085 0.0150 0.942 0.0101 +O1H C5 H2 SINGLE n 1.085 0.0150 0.937 0.0116 +O1H C6 H4 SINGLE n 1.092 0.0100 0.979 0.0121 +O1H C6 H3 SINGLE n 1.092 0.0100 0.979 0.0121 +O1H C8 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +O1H C13 H8 SINGLE n 1.085 0.0150 0.944 0.0143 +O1H C20 H12 SINGLE n 1.085 0.0150 0.942 0.0189 +O1H C22 H13 SINGLE n 1.085 0.0150 0.941 0.0150 +O1H C9 H6 SINGLE n 1.085 0.0150 0.943 0.0163 +O1H C12 H7 SINGLE n 1.085 0.0150 0.943 0.0163 +O1H C1 H SINGLE n 1.085 0.0150 0.942 0.0173 +O1H C14 H9 SINGLE n 1.085 0.0150 0.942 0.0103 +O1H C23 H14 SINGLE n 1.085 0.0150 0.939 0.0100 +O1H C18 H10 SINGLE n 1.085 0.0150 0.944 0.0177 +O1H N6 H11 SINGLE n 1.013 0.0120 0.875 0.0155 loop_ _chem_comp_angle.comp_id @@ -139,92 +193,92 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -O1H C6 N1 N 118.244 2.18 -O1H C6 N1 C3 124.795 3.00 -O1H N N1 C3 112.029 1.50 -O1H C16 N3 N4 108.123 1.50 -O1H C5 C4 C3 105.732 1.50 -O1H C5 C4 H1 127.552 1.50 -O1H C3 C4 H1 126.717 1.50 -O1H N C5 C4 112.156 1.57 -O1H N C5 H2 123.610 2.33 -O1H C4 C5 H2 124.234 1.50 -O1H C7 C6 N1 111.971 2.43 -O1H C7 C6 H4 109.138 1.50 -O1H C7 C6 H3 109.138 1.50 -O1H N1 C6 H4 109.096 1.50 -O1H N1 C6 H3 109.096 1.50 -O1H H4 C6 H3 107.929 1.50 -O1H C13 C7 C8 118.651 1.50 -O1H C13 C7 C6 120.672 1.50 -O1H C8 C7 C6 120.672 1.50 -O1H C9 C8 C7 120.879 1.50 -O1H C9 C8 H5 119.541 1.50 -O1H C7 C8 H5 119.580 1.50 -O1H C11 C10 C12 119.977 1.50 -O1H C11 C10 C9 119.981 1.50 -O1H C12 C10 C9 120.045 1.50 -O1H C12 C13 C7 120.879 1.50 -O1H C12 C13 H8 119.541 1.50 -O1H C7 C13 H8 119.580 1.50 -O1H C14 C15 C16 121.811 1.50 -O1H C14 C15 N5 133.356 1.50 -O1H C16 C15 N5 104.833 1.50 -O1H N5 C17 C18 120.113 1.50 -O1H N5 C17 C23 120.259 1.50 -O1H C18 C17 C23 119.628 1.64 -O1H C21 C20 N7 111.317 1.50 -O1H C21 C20 H12 125.016 2.49 -O1H N7 C20 H12 123.668 1.83 -O1H C22 C21 C19 119.470 1.50 -O1H C22 C21 C20 135.382 1.50 -O1H C19 C21 C20 105.147 1.50 -O1H C23 C22 C21 119.158 1.50 -O1H C23 C22 H13 120.532 1.50 -O1H C21 C22 H13 120.309 1.56 -O1H N2 C11 C10 177.968 1.50 -O1H C10 C9 C8 119.776 1.50 -O1H C10 C9 H6 120.375 1.50 -O1H C8 C9 H6 119.849 1.50 -O1H C10 C12 C13 119.776 1.50 -O1H C10 C12 H7 120.375 1.50 -O1H C13 C12 H7 119.849 1.50 -O1H N1 N C5 103.919 1.50 -O1H N1 C3 C4 106.992 2.00 -O1H N1 C3 C2 122.851 1.71 -O1H C4 C3 C2 130.158 1.52 -O1H C3 C2 C1 120.252 1.50 -O1H C3 C2 C14 120.328 1.50 -O1H C1 C2 C14 119.421 1.64 -O1H C2 C1 C 120.260 1.50 -O1H C2 C1 H 119.633 1.50 -O1H C C1 H 120.107 1.50 -O1H C2 C14 C15 119.255 1.58 -O1H C2 C14 H9 119.643 1.50 -O1H C15 C14 H9 121.102 1.50 -O1H C15 N5 C17 130.246 1.50 -O1H C15 N5 N4 109.668 1.50 -O1H C17 N5 N4 120.086 1.50 -O1H N5 N4 N3 108.865 1.50 -O1H C C16 C15 120.756 1.99 -O1H C C16 N3 130.734 1.50 -O1H C15 C16 N3 108.511 1.50 -O1H C1 C CL 120.407 1.50 -O1H C1 C C16 118.498 1.50 -O1H CL C C16 121.095 2.18 -O1H C17 C23 C22 120.467 1.50 -O1H C17 C23 H14 120.243 1.50 -O1H C22 C23 H14 119.290 1.50 -O1H C18 C19 C21 121.815 1.50 -O1H C18 C19 N6 131.221 1.50 -O1H C21 C19 N6 106.964 1.50 -O1H C17 C18 C19 119.462 1.58 -O1H C17 C18 H10 119.420 1.50 -O1H C19 C18 H10 121.118 1.50 -O1H N6 N7 C20 105.883 1.50 -O1H C19 N6 N7 110.689 1.50 -O1H C19 N6 H11 127.881 2.98 -O1H N7 N6 H11 121.430 2.84 +O1H C6 N1 N 119.308 1.57 +O1H C6 N1 C3 129.633 1.50 +O1H N N1 C3 111.059 1.50 +O1H C16 N3 N4 108.150 1.50 +O1H C5 C4 C3 105.953 1.50 +O1H C5 C4 H1 127.424 1.50 +O1H C3 C4 H1 126.623 1.50 +O1H N C5 C4 111.784 1.50 +O1H N C5 H2 123.575 3.00 +O1H C4 C5 H2 124.641 2.73 +O1H C7 C6 N1 112.465 1.50 +O1H C7 C6 H4 109.157 1.50 +O1H C7 C6 H3 109.157 1.50 +O1H N1 C6 H4 108.846 1.50 +O1H N1 C6 H3 108.846 1.50 +O1H H4 C6 H3 107.955 1.50 +O1H C13 C7 C8 118.741 1.50 +O1H C13 C7 C6 120.629 1.62 +O1H C8 C7 C6 120.629 1.62 +O1H C9 C8 C7 120.863 1.50 +O1H C9 C8 H5 119.552 1.50 +O1H C7 C8 H5 119.585 1.50 +O1H C11 C10 C12 119.970 1.50 +O1H C11 C10 C9 119.970 1.50 +O1H C12 C10 C9 120.060 1.50 +O1H C12 C13 C7 120.863 1.50 +O1H C12 C13 H8 119.552 1.50 +O1H C7 C13 H8 119.585 1.50 +O1H C14 C15 C16 121.388 1.50 +O1H C14 C15 N5 133.719 1.75 +O1H C16 C15 N5 104.892 1.50 +O1H N5 C17 C18 120.127 1.50 +O1H N5 C17 C23 120.281 1.50 +O1H C18 C17 C23 119.592 2.74 +O1H C21 C20 N7 111.389 1.50 +O1H C21 C20 H12 124.856 3.00 +O1H N7 C20 H12 123.756 2.82 +O1H C22 C21 C19 119.442 1.50 +O1H C22 C21 C20 136.320 1.50 +O1H C19 C21 C20 104.239 1.50 +O1H C23 C22 C21 119.025 1.50 +O1H C23 C22 H13 120.589 1.50 +O1H C21 C22 H13 120.386 1.80 +O1H N2 C11 C10 180.000 3.00 +O1H C10 C9 C8 119.736 1.50 +O1H C10 C9 H6 120.370 1.50 +O1H C8 C9 H6 119.893 1.50 +O1H C10 C12 C13 119.736 1.50 +O1H C10 C12 H7 120.370 1.50 +O1H C13 C12 H7 119.893 1.50 +O1H N1 N C5 104.950 1.50 +O1H N1 C3 C4 106.255 1.50 +O1H N1 C3 C2 124.244 3.00 +O1H C4 C3 C2 129.501 2.85 +O1H C3 C2 C1 120.451 1.72 +O1H C3 C2 C14 120.543 2.12 +O1H C1 C2 C14 119.005 1.50 +O1H C2 C1 C 120.262 1.50 +O1H C2 C1 H 119.717 1.50 +O1H C C1 H 120.021 1.50 +O1H C2 C14 C15 119.399 2.56 +O1H C2 C14 H9 119.740 1.50 +O1H C15 C14 H9 120.860 1.50 +O1H C15 N5 C17 130.348 1.50 +O1H C15 N5 N4 109.606 1.50 +O1H C17 N5 N4 120.046 1.54 +O1H N5 N4 N3 108.892 1.50 +O1H C C16 C15 120.753 3.00 +O1H C C16 N3 130.787 3.00 +O1H C15 C16 N3 108.460 1.50 +O1H C1 C CL 120.552 2.71 +O1H C1 C C16 119.192 3.00 +O1H CL C C16 120.256 1.50 +O1H C17 C23 C22 120.478 1.50 +O1H C17 C23 H14 120.218 1.50 +O1H C22 C23 H14 119.304 1.50 +O1H C18 C19 C21 121.847 1.50 +O1H C18 C19 N6 131.795 2.43 +O1H C21 C19 N6 106.357 1.50 +O1H C17 C18 C19 119.615 2.56 +O1H C17 C18 H10 119.365 1.50 +O1H C19 C18 H10 121.020 1.50 +O1H N6 N7 C20 106.095 1.50 +O1H C19 N6 N7 111.921 1.50 +O1H C19 N6 H11 125.987 3.00 +O1H N7 N6 H11 122.093 3.00 loop_ _chem_comp_tor.comp_id @@ -236,98 +290,148 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -O1H const_84 C5 N N1 C6 180.000 10.0 2 -O1H const_100 C4 C3 N1 C6 180.000 10.0 2 -O1H sp2_sp3_8 N N1 C6 C7 -90.000 10.0 6 -O1H sp2_sp2_5 C18 C17 N5 C15 180.000 5.0 2 -O1H const_106 N5 C17 C23 C22 180.000 10.0 2 -O1H const_55 N5 C17 C18 C19 180.000 10.0 2 -O1H const_74 N7 C20 C21 C22 180.000 10.0 2 -O1H const_108 C21 C20 N7 N6 0.000 10.0 2 -O1H const_65 C19 C21 C22 C23 0.000 10.0 2 -O1H const_61 C18 C19 C21 C22 0.000 10.0 2 -O1H const_69 C21 C22 C23 C17 0.000 10.0 2 -O1H sp2_sp2_1 C1 C2 C3 N1 180.000 5.0 2 -O1H const_103 C16 N3 N4 N5 0.000 10.0 2 -O1H const_42 C C16 N3 N4 180.000 10.0 2 -O1H const_30 C C1 C2 C3 180.000 10.0 2 -O1H const_26 C15 C14 C2 C3 180.000 10.0 2 -O1H const_35 CL C C1 C2 180.000 10.0 2 -O1H const_51 N3 N4 N5 C15 0.000 10.0 2 -O1H const_39 CL C C16 C15 180.000 10.0 2 -O1H const_57 C17 C18 C19 C21 0.000 10.0 2 -O1H const_79 C18 C19 N6 N7 180.000 10.0 2 -O1H const_91 N1 C3 C4 C5 0.000 10.0 2 -O1H const_87 C3 C4 C5 N 0.000 10.0 2 -O1H const_81 C19 N6 N7 C20 0.000 10.0 2 -O1H const_85 C4 C5 N N1 0.000 10.0 2 -O1H sp2_sp3_2 C13 C7 C6 N1 -90.000 10.0 6 -O1H const_97 C6 C7 C8 C9 180.000 10.0 2 -O1H const_sp2_sp2_2 C12 C13 C7 C6 180.000 5.0 2 -O1H const_17 C7 C8 C9 C10 0.000 10.0 2 -O1H other_tor_1 N2 C11 C10 C12 90.000 10.0 1 -O1H const_15 C11 C10 C9 C8 180.000 10.0 2 -O1H const_11 C11 C10 C12 C13 180.000 10.0 2 -O1H const_sp2_sp2_5 C10 C12 C13 C7 0.000 5.0 2 -O1H const_21 C2 C14 C15 C16 0.000 10.0 2 -O1H const_50 C14 C15 N5 C17 0.000 10.0 2 -O1H const_43 C14 C15 C16 C 0.000 10.0 2 +O1H const_0 C5 N N1 C6 180.000 0.0 1 +O1H const_1 C4 C3 N1 C6 180.000 0.0 1 +O1H sp2_sp3_1 N N1 C6 C7 -90.000 20.0 6 +O1H sp2_sp2_1 C18 C17 N5 C15 180.000 5.0 2 +O1H const_2 N5 C17 C23 C22 180.000 0.0 1 +O1H const_3 N5 C17 C18 C19 180.000 0.0 1 +O1H const_4 N7 C20 C21 C22 180.000 0.0 1 +O1H const_5 C21 C20 N7 N6 0.000 0.0 1 +O1H const_6 C19 C21 C22 C23 0.000 0.0 1 +O1H const_7 C18 C19 C21 C22 0.000 0.0 1 +O1H const_8 C21 C22 C23 C17 0.000 0.0 1 +O1H sp2_sp2_2 C1 C2 C3 N1 180.000 5.0 2 +O1H const_9 C16 N3 N4 N5 0.000 0.0 1 +O1H const_10 C C16 N3 N4 180.000 0.0 1 +O1H const_11 C C1 C2 C3 180.000 0.0 1 +O1H const_12 C15 C14 C2 C3 180.000 0.0 1 +O1H const_13 CL C C1 C2 180.000 0.0 1 +O1H const_14 N3 N4 N5 C15 0.000 0.0 1 +O1H const_15 CL C C16 C15 180.000 0.0 1 +O1H const_16 C17 C18 C19 C21 0.000 0.0 1 +O1H const_17 C18 C19 N6 N7 180.000 0.0 1 +O1H const_18 N1 C3 C4 C5 0.000 0.0 1 +O1H const_19 C3 C4 C5 N 0.000 0.0 1 +O1H const_20 C19 N6 N7 C20 0.000 0.0 1 +O1H const_21 C4 C5 N N1 0.000 0.0 1 +O1H sp2_sp3_2 C13 C7 C6 N1 -90.000 20.0 6 +O1H const_22 C6 C7 C8 C9 180.000 0.0 1 +O1H const_23 C12 C13 C7 C6 180.000 0.0 1 +O1H const_24 C7 C8 C9 C10 0.000 0.0 1 +O1H const_25 C11 C10 C9 C8 180.000 0.0 1 +O1H const_26 C11 C10 C12 C13 180.000 0.0 1 +O1H const_27 C10 C12 C13 C7 0.000 0.0 1 +O1H const_28 C2 C14 C15 C16 0.000 0.0 1 +O1H const_29 C14 C15 N5 C17 0.000 0.0 1 +O1H const_30 C14 C15 C16 C 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -O1H plan-1 C17 0.020 -O1H plan-1 C18 0.020 -O1H plan-1 C19 0.020 -O1H plan-1 C20 0.020 -O1H plan-1 C21 0.020 -O1H plan-1 C22 0.020 -O1H plan-1 C23 0.020 -O1H plan-1 H10 0.020 -O1H plan-1 H11 0.020 -O1H plan-1 H12 0.020 -O1H plan-1 H13 0.020 -O1H plan-1 H14 0.020 -O1H plan-1 N5 0.020 -O1H plan-1 N6 0.020 -O1H plan-1 N7 0.020 -O1H plan-2 C 0.020 -O1H plan-2 C1 0.020 -O1H plan-2 C14 0.020 -O1H plan-2 C15 0.020 -O1H plan-2 C16 0.020 +O1H plan-1 C2 0.020 +O1H plan-1 C3 0.020 +O1H plan-1 C4 0.020 +O1H plan-1 C5 0.020 +O1H plan-1 C6 0.020 +O1H plan-1 H1 0.020 +O1H plan-1 H2 0.020 +O1H plan-1 N 0.020 +O1H plan-1 N1 0.020 O1H plan-2 C17 0.020 -O1H plan-2 C2 0.020 -O1H plan-2 C3 0.020 -O1H plan-2 CL 0.020 -O1H plan-2 H 0.020 -O1H plan-2 H9 0.020 -O1H plan-2 N3 0.020 -O1H plan-2 N4 0.020 -O1H plan-2 N5 0.020 -O1H plan-3 C2 0.020 -O1H plan-3 C3 0.020 -O1H plan-3 C4 0.020 -O1H plan-3 C5 0.020 -O1H plan-3 C6 0.020 -O1H plan-3 H1 0.020 -O1H plan-3 H2 0.020 -O1H plan-3 N 0.020 -O1H plan-3 N1 0.020 +O1H plan-2 C18 0.020 +O1H plan-2 C19 0.020 +O1H plan-2 C20 0.020 +O1H plan-2 C21 0.020 +O1H plan-2 C22 0.020 +O1H plan-2 C23 0.020 +O1H plan-2 H10 0.020 +O1H plan-2 H13 0.020 +O1H plan-2 H14 0.020 +O1H plan-2 N5 0.020 +O1H plan-2 N6 0.020 +O1H plan-3 C18 0.020 +O1H plan-3 C19 0.020 +O1H plan-3 C20 0.020 +O1H plan-3 C21 0.020 +O1H plan-3 C22 0.020 +O1H plan-3 H11 0.020 +O1H plan-3 H12 0.020 +O1H plan-3 N6 0.020 +O1H plan-3 N7 0.020 O1H plan-4 C10 0.020 O1H plan-4 C11 0.020 O1H plan-4 C12 0.020 O1H plan-4 C13 0.020 -O1H plan-4 C6 0.020 -O1H plan-4 C7 0.020 -O1H plan-4 C8 0.020 -O1H plan-4 C9 0.020 -O1H plan-4 H5 0.020 -O1H plan-4 H6 0.020 -O1H plan-4 H7 0.020 -O1H plan-4 H8 0.020 +O1H plan-4 C6 0.020 +O1H plan-4 C7 0.020 +O1H plan-4 C8 0.020 +O1H plan-4 C9 0.020 +O1H plan-4 H5 0.020 +O1H plan-4 H6 0.020 +O1H plan-4 H7 0.020 +O1H plan-4 H8 0.020 +O1H plan-5 C 0.020 +O1H plan-5 C14 0.020 +O1H plan-5 C15 0.020 +O1H plan-5 C16 0.020 +O1H plan-5 C17 0.020 +O1H plan-5 N3 0.020 +O1H plan-5 N4 0.020 +O1H plan-5 N5 0.020 +O1H plan-6 C 0.020 +O1H plan-6 C1 0.020 +O1H plan-6 C14 0.020 +O1H plan-6 C15 0.020 +O1H plan-6 C16 0.020 +O1H plan-6 C2 0.020 +O1H plan-6 C3 0.020 +O1H plan-6 CL 0.020 +O1H plan-6 H 0.020 +O1H plan-6 H9 0.020 +O1H plan-6 N3 0.020 +O1H plan-6 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +O1H ring-1 N1 YES +O1H ring-1 C4 YES +O1H ring-1 C5 YES +O1H ring-1 N YES +O1H ring-1 C3 YES +O1H ring-2 C17 YES +O1H ring-2 C21 YES +O1H ring-2 C22 YES +O1H ring-2 C23 YES +O1H ring-2 C19 YES +O1H ring-2 C18 YES +O1H ring-3 C20 YES +O1H ring-3 C21 YES +O1H ring-3 C19 YES +O1H ring-3 N7 YES +O1H ring-3 N6 YES +O1H ring-4 C7 YES +O1H ring-4 C8 YES +O1H ring-4 C10 YES +O1H ring-4 C13 YES +O1H ring-4 C9 YES +O1H ring-4 C12 YES +O1H ring-5 N3 YES +O1H ring-5 C15 YES +O1H ring-5 N5 YES +O1H ring-5 N4 YES +O1H ring-5 C16 YES +O1H ring-6 C15 YES +O1H ring-6 C2 YES +O1H ring-6 C1 YES +O1H ring-6 C14 YES +O1H ring-6 C16 YES +O1H ring-6 C YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -335,19 +439,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -O1H InChI InChI 1.03 InChI=1S/C24H15ClN8/c25-20-9-18(22-7-8-28-32(22)14-16-3-1-15(12-26)2-4-16)10-23-24(20)30-31-33(23)19-6-5-17-13-27-29-21(17)11-19/h1-11,13H,14H2,(H,27,29) -O1H InChIKey InChI 1.03 WHTYOOSKWPNGMT-UHFFFAOYSA-N -O1H SMILES_CANONICAL CACTVS 3.385 Clc1cc(cc2n(nnc12)c3ccc4cn[nH]c4c3)c5ccnn5Cc6ccc(cc6)C#N -O1H SMILES CACTVS 3.385 Clc1cc(cc2n(nnc12)c3ccc4cn[nH]c4c3)c5ccnn5Cc6ccc(cc6)C#N -O1H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(ccc1Cn2c(ccn2)c3cc4c(c(c3)Cl)nnn4c5ccc6cn[nH]c6c5)C#N -O1H SMILES "OpenEye OEToolkits" 2.0.7 c1cc(ccc1Cn2c(ccn2)c3cc4c(c(c3)Cl)nnn4c5ccc6cn[nH]c6c5)C#N +O1H InChI InChI 1.03 "InChI=1S/C24H15ClN8/c25-20-9-18(22-7-8-28-32(22)14-16-3-1-15(12-26)2-4-16)10-23-24(20)30-31-33(23)19-6-5-17-13-27-29-21(17)11-19/h1-11,13H,14H2,(H,27,29)" +O1H InChIKey InChI 1.03 WHTYOOSKWPNGMT-UHFFFAOYSA-N +O1H SMILES_CANONICAL CACTVS 3.385 "Clc1cc(cc2n(nnc12)c3ccc4cn[nH]c4c3)c5ccnn5Cc6ccc(cc6)C#N" +O1H SMILES CACTVS 3.385 "Clc1cc(cc2n(nnc12)c3ccc4cn[nH]c4c3)c5ccnn5Cc6ccc(cc6)C#N" +O1H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cn2c(ccn2)c3cc4c(c(c3)Cl)nnn4c5ccc6cn[nH]c6c5)C#N" +O1H SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cn2c(ccn2)c3cc4c(c(c3)Cl)nnn4c5ccc6cn[nH]c6c5)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -O1H acedrg 243 "dictionary generator" -O1H acedrg_database 11 "data source" -O1H rdkit 2017.03.2 "Chemoinformatics tool" -O1H refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +O1H acedrg 326 "dictionary generator" +O1H acedrg_database 12 "data source" +O1H rdkit 2023.03.3 "Chemoinformatics tool" +O1H servalcat 0.4.120 'optimization tool' diff --git a/o/O22.cif b/o/O22.cif index ae03d8e5e..69ebb9c29 100644 --- a/o/O22.cif +++ b/o/O22.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,104 +7,148 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -O22 O22 4-[(4-amino-5-cyano-6-ethoxypyridin-2-yl)amino]benzamide NON-POLYMER 37 22 . -# +O22 O22 "4-[(4-amino-5-cyano-6-ethoxypyridin-2-yl)amino]benzamide" NON-POLYMER 37 22 . + data_comp_O22 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -O22 O2 O O 0 -1.124 -38.776 -6.037 -O22 C15 C C 0 -1.954 -38.189 -6.749 -O22 N4 N NH2 0 -3.202 -38.622 -6.878 -O22 C12 C CR6 0 -1.551 -36.958 -7.491 -O22 C11 C CR16 0 -1.689 -36.885 -8.875 -O22 C10 C CR16 0 -1.317 -35.746 -9.565 -O22 C13 C CR16 0 -1.027 -35.862 -6.809 -O22 C14 C CR16 0 -0.650 -34.719 -7.490 -O22 C9 C CR6 0 -0.791 -34.646 -8.879 -O22 N3 N NH1 0 -0.403 -33.480 -9.571 -O22 C8 C CR6 0 0.415 -33.351 -10.677 -O22 C7 C CR16 0 0.342 -32.209 -11.486 -O22 C6 C CR6 0 1.175 -32.098 -12.593 -O22 N2 N NH2 0 1.110 -30.984 -13.393 -O22 C4 C CR6 0 2.075 -33.150 -12.866 -O22 C5 C CSP 0 2.959 -33.082 -14.003 -O22 N1 N NSP 0 3.615 -32.973 -14.942 -O22 N5 N NRD6 0 1.278 -34.349 -10.937 -O22 C3 C CR6 0 2.081 -34.264 -11.997 -O22 O1 O O2 0 2.945 -35.269 -12.260 -O22 C2 C CH2 0 2.423 -36.619 -12.320 -O22 C1 C CH3 0 3.455 -37.479 -12.984 -O22 H1 H H 0 -3.788 -38.187 -7.391 -O22 H2 H H 0 -3.466 -39.357 -6.448 -O22 H3 H H 0 -2.042 -37.617 -9.349 -O22 H4 H H 0 -1.415 -35.709 -10.501 -O22 H5 H H 0 -0.927 -35.896 -5.874 -O22 H6 H H 0 -0.297 -33.984 -7.017 -O22 H7 H H 0 -0.730 -32.729 -9.246 -O22 H8 H H 0 -0.267 -31.517 -11.286 -O22 H9 H H 0 1.334 -30.201 -13.068 -O22 H10 H H 0 0.846 -31.061 -14.226 -O22 H11 H H 0 1.588 -36.633 -12.832 -O22 H12 H H 0 2.241 -36.943 -11.414 -O22 H13 H H 0 3.281 -38.412 -12.778 -O22 H14 H H 0 4.338 -37.236 -12.661 -O22 H15 H H 0 3.416 -37.348 -13.946 +O22 O2 O2 O O 0 -2.594 -37.881 -5.463 +O22 C15 C15 C C 0 -2.317 -38.074 -6.658 +O22 N4 N4 N NH2 0 -2.485 -39.281 -7.196 +O22 C12 C12 C CR6 0 -1.752 -36.943 -7.483 +O22 C11 C11 C CR16 0 -1.279 -37.081 -8.788 +O22 C10 C10 C CR16 0 -0.770 -36.009 -9.488 +O22 C13 C13 C CR16 0 -1.707 -35.667 -6.921 +O22 C14 C14 C CR16 0 -1.207 -34.588 -7.619 +O22 C9 C9 C CR6 0 -0.738 -34.731 -8.926 +O22 N3 N3 N NH1 0 -0.224 -33.588 -9.592 +O22 C8 C8 C CR6 0 0.549 -33.371 -10.727 +O22 C7 C7 C CR16 0 0.645 -32.087 -11.276 +O22 C6 C6 C CR6 0 1.416 -31.874 -12.423 +O22 N2 N2 N NH2 0 1.523 -30.610 -12.968 +O22 C4 C4 C CR6 0 2.066 -32.986 -12.986 +O22 C5 C5 C CSP 0 2.878 -32.866 -14.162 +O22 N1 N1 N NSP 0 3.524 -32.772 -15.101 +O22 N5 N5 N N20 0 1.174 -34.416 -11.293 +O22 C3 C3 C CR6 0 1.911 -34.243 -12.373 +O22 O1 O1 O O 0 2.562 -35.268 -12.965 +O22 C2 C2 C CH2 0 2.478 -36.606 -12.403 +O22 C1 C1 C CH3 0 3.347 -37.501 -13.228 +O22 H1 H1 H H 0 -2.763 -39.946 -6.673 +O22 H2 H2 H H 0 -2.366 -39.464 -8.053 +O22 H3 H3 H H 0 -1.290 -37.924 -9.204 +O22 H4 H4 H H 0 -0.466 -36.137 -10.366 +O22 H5 H5 H H 0 -2.020 -35.531 -6.044 +O22 H6 H6 H H 0 -1.188 -33.740 -7.209 +O22 H7 H7 H H 0 -0.452 -32.835 -9.192 +O22 H8 H8 H H 0 0.193 -31.357 -10.870 +O22 H9 H9 H H 0 1.104 -29.931 -12.592 +O22 H10 H10 H H 0 2.000 -30.453 -13.689 +O22 H11 H11 H H 0 1.552 -36.923 -12.423 +O22 H12 H12 H H 0 2.786 -36.603 -11.474 +O22 H13 H13 H H 0 3.306 -38.406 -12.878 +O22 H14 H14 H H 0 4.264 -37.183 -13.195 +O22 H15 H15 H H 0 3.037 -37.497 -14.148 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +O22 O2 O(CC[6a]N) +O22 C15 C(C[6a]C[6a]2)(NHH)(O) +O22 N4 N(CC[6a]O)(H)2 +O22 C12 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +O22 C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +O22 C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +O22 C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +O22 C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +O22 C9 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,2|H<1>} +O22 N3 N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(H) +O22 C8 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[6a]H){1|C<3>,1|N<3>,1|O<2>} +O22 C7 C[6a](C[6a]C[6a]N)(C[6a]N[6a]N)(H){1|C<2>,1|C<3>} +O22 C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHH){1|N<2>,1|N<3>,1|O<2>} +O22 N2 N(C[6a]C[6a]2)(H)2 +O22 C4 C[6a](C[6a]C[6a]N)(C[6a]N[6a]O)(CN){1|C<3>,1|H<1>} +O22 C5 C(C[6a]C[6a]2)(N) +O22 N1 N(CC[6a]) +O22 N5 N[6a](C[6a]C[6a]N)(C[6a]C[6a]O){1|C<2>,1|C<3>,1|H<1>} +O22 C3 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(OC){1|C<3>,2|N<3>} +O22 O1 O(C[6a]C[6a]N[6a])(CCHH) +O22 C2 C(OC[6a])(CH3)(H)2 +O22 C1 C(CHHO)(H)3 +O22 H1 H(NCH) +O22 H2 H(NCH) +O22 H3 H(C[6a]C[6a]2) +O22 H4 H(C[6a]C[6a]2) +O22 H5 H(C[6a]C[6a]2) +O22 H6 H(C[6a]C[6a]2) +O22 H7 H(NC[6a]2) +O22 H8 H(C[6a]C[6a]2) +O22 H9 H(NC[6a]H) +O22 H10 H(NC[6a]H) +O22 H11 H(CCHO) +O22 H12 H(CCHO) +O22 H13 H(CCHH) +O22 H14 H(CCHH) +O22 H15 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -O22 C5 N1 TRIPLE n 1.149 0.0200 1.149 0.0200 -O22 C4 C5 SINGLE n 1.440 0.0102 1.440 0.0102 -O22 C4 C3 DOUBLE y 1.408 0.0100 1.408 0.0100 -O22 C6 C4 SINGLE y 1.407 0.0100 1.407 0.0100 -O22 C3 O1 SINGLE n 1.349 0.0100 1.349 0.0100 -O22 O1 C2 SINGLE n 1.446 0.0106 1.446 0.0106 -O22 C2 C1 SINGLE n 1.498 0.0164 1.498 0.0164 -O22 C6 N2 SINGLE n 1.370 0.0200 1.370 0.0200 -O22 N5 C3 SINGLE y 1.325 0.0125 1.325 0.0125 -O22 C7 C6 DOUBLE y 1.385 0.0135 1.385 0.0135 -O22 C8 N5 DOUBLE y 1.339 0.0100 1.339 0.0100 -O22 C8 C7 SINGLE y 1.397 0.0100 1.397 0.0100 -O22 N3 C8 SINGLE n 1.377 0.0140 1.377 0.0140 -O22 C9 N3 SINGLE n 1.409 0.0100 1.409 0.0100 -O22 C10 C9 DOUBLE y 1.394 0.0111 1.394 0.0111 -O22 C11 C10 SINGLE y 1.379 0.0100 1.379 0.0100 -O22 C14 C9 SINGLE y 1.394 0.0111 1.394 0.0111 -O22 C12 C11 DOUBLE y 1.390 0.0100 1.390 0.0100 -O22 C13 C14 DOUBLE y 1.379 0.0100 1.379 0.0100 -O22 C12 C13 SINGLE y 1.390 0.0100 1.390 0.0100 -O22 C15 C12 SINGLE n 1.492 0.0100 1.492 0.0100 -O22 C15 N4 SINGLE n 1.326 0.0100 1.326 0.0100 -O22 O2 C15 DOUBLE n 1.241 0.0105 1.241 0.0105 -O22 N4 H1 SINGLE n 1.016 0.0100 0.891 0.0200 -O22 N4 H2 SINGLE n 1.016 0.0100 0.891 0.0200 -O22 C11 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -O22 C10 H4 SINGLE n 1.082 0.0130 0.942 0.0198 -O22 C13 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -O22 C14 H6 SINGLE n 1.082 0.0130 0.942 0.0198 -O22 N3 H7 SINGLE n 1.016 0.0100 0.880 0.0200 -O22 C7 H8 SINGLE n 1.082 0.0130 0.943 0.0168 -O22 N2 H9 SINGLE n 1.016 0.0100 0.877 0.0200 -O22 N2 H10 SINGLE n 1.016 0.0100 0.877 0.0200 -O22 C2 H11 SINGLE n 1.089 0.0100 0.979 0.0127 -O22 C2 H12 SINGLE n 1.089 0.0100 0.979 0.0127 -O22 C1 H13 SINGLE n 1.089 0.0100 0.971 0.0156 -O22 C1 H14 SINGLE n 1.089 0.0100 0.971 0.0156 -O22 C1 H15 SINGLE n 1.089 0.0100 0.971 0.0156 +O22 C5 N1 TRIPLE n 1.143 0.0104 1.143 0.0104 +O22 C4 C5 SINGLE n 1.433 0.0100 1.433 0.0100 +O22 C4 C3 DOUBLE y 1.408 0.0100 1.408 0.0100 +O22 C6 C4 SINGLE y 1.402 0.0128 1.402 0.0128 +O22 C3 O1 SINGLE n 1.345 0.0100 1.345 0.0100 +O22 O1 C2 SINGLE n 1.450 0.0100 1.450 0.0100 +O22 C2 C1 SINGLE n 1.496 0.0200 1.496 0.0200 +O22 C6 N2 SINGLE n 1.367 0.0189 1.367 0.0189 +O22 N5 C3 SINGLE y 1.315 0.0100 1.315 0.0100 +O22 C7 C6 DOUBLE y 1.397 0.0163 1.397 0.0163 +O22 C8 N5 DOUBLE y 1.342 0.0100 1.342 0.0100 +O22 C8 C7 SINGLE y 1.394 0.0160 1.394 0.0160 +O22 N3 C8 SINGLE n 1.375 0.0138 1.375 0.0138 +O22 C9 N3 SINGLE n 1.410 0.0100 1.410 0.0100 +O22 C10 C9 DOUBLE y 1.394 0.0101 1.394 0.0101 +O22 C11 C10 SINGLE y 1.379 0.0100 1.379 0.0100 +O22 C14 C9 SINGLE y 1.394 0.0101 1.394 0.0101 +O22 C12 C11 DOUBLE y 1.391 0.0100 1.391 0.0100 +O22 C13 C14 DOUBLE y 1.379 0.0100 1.379 0.0100 +O22 C12 C13 SINGLE y 1.391 0.0100 1.391 0.0100 +O22 C15 C12 SINGLE n 1.493 0.0112 1.493 0.0112 +O22 C15 N4 SINGLE n 1.327 0.0100 1.327 0.0100 +O22 O2 C15 DOUBLE n 1.240 0.0103 1.240 0.0103 +O22 N4 H1 SINGLE n 1.013 0.0120 0.889 0.0200 +O22 N4 H2 SINGLE n 1.013 0.0120 0.889 0.0200 +O22 C11 H3 SINGLE n 1.085 0.0150 0.942 0.0169 +O22 C10 H4 SINGLE n 1.085 0.0150 0.942 0.0189 +O22 C13 H5 SINGLE n 1.085 0.0150 0.942 0.0169 +O22 C14 H6 SINGLE n 1.085 0.0150 0.942 0.0189 +O22 N3 H7 SINGLE n 1.013 0.0120 0.879 0.0200 +O22 C7 H8 SINGLE n 1.085 0.0150 0.950 0.0100 +O22 N2 H9 SINGLE n 1.013 0.0120 0.880 0.0200 +O22 N2 H10 SINGLE n 1.013 0.0120 0.880 0.0200 +O22 C2 H11 SINGLE n 1.092 0.0100 0.979 0.0131 +O22 C2 H12 SINGLE n 1.092 0.0100 0.979 0.0131 +O22 C1 H13 SINGLE n 1.092 0.0100 0.971 0.0156 +O22 C1 H14 SINGLE n 1.092 0.0100 0.971 0.0156 +O22 C1 H15 SINGLE n 1.092 0.0100 0.971 0.0156 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -113,66 +156,67 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -O22 C12 C15 N4 118.026 1.50 -O22 C12 C15 O2 119.820 1.50 -O22 N4 C15 O2 122.155 1.50 -O22 C15 N4 H1 120.236 2.75 -O22 C15 N4 H2 120.236 2.75 -O22 H1 N4 H2 119.529 2.83 -O22 C11 C12 C13 119.015 1.50 -O22 C11 C12 C15 120.493 2.37 -O22 C13 C12 C15 120.493 2.37 -O22 C10 C11 C12 120.836 1.50 -O22 C10 C11 H3 119.367 1.50 -O22 C12 C11 H3 119.798 1.50 -O22 C9 C10 C11 120.220 1.50 -O22 C9 C10 H4 119.731 1.50 -O22 C11 C10 H4 120.049 1.50 -O22 C14 C13 C12 120.836 1.50 -O22 C14 C13 H5 119.367 1.50 -O22 C12 C13 H5 119.798 1.50 -O22 C9 C14 C13 120.220 1.50 -O22 C9 C14 H6 119.731 1.50 -O22 C13 C14 H6 120.049 1.50 -O22 N3 C9 C10 120.563 3.00 -O22 N3 C9 C14 120.563 3.00 -O22 C10 C9 C14 118.874 1.50 -O22 C8 N3 C9 128.211 2.93 -O22 C8 N3 H7 116.013 2.55 -O22 C9 N3 H7 115.776 2.63 -O22 N5 C8 C7 121.655 1.50 -O22 N5 C8 N3 117.512 2.42 -O22 C7 C8 N3 120.833 2.89 -O22 C6 C7 C8 119.564 1.50 -O22 C6 C7 H8 119.787 1.50 -O22 C8 C7 H8 120.649 1.50 -O22 C4 C6 N2 120.899 1.50 -O22 C4 C6 C7 118.940 1.58 -O22 N2 C6 C7 120.160 1.50 -O22 C6 N2 H9 119.767 1.50 -O22 C6 N2 H10 119.767 1.50 -O22 H9 N2 H10 120.467 3.00 -O22 C5 C4 C3 120.903 1.50 -O22 C5 C4 C6 120.110 2.08 -O22 C3 C4 C6 118.987 1.50 -O22 N1 C5 C4 177.968 1.50 -O22 C3 N5 C8 118.219 1.50 -O22 C4 C3 O1 117.551 1.50 -O22 C4 C3 N5 122.635 1.50 -O22 O1 C3 N5 119.814 2.62 -O22 C3 O1 C2 117.327 1.50 -O22 O1 C2 C1 107.413 1.50 -O22 O1 C2 H11 109.638 1.50 -O22 O1 C2 H12 109.638 1.50 -O22 C1 C2 H11 110.271 1.50 -O22 C1 C2 H12 110.271 1.50 -O22 H11 C2 H12 108.599 1.50 -O22 C2 C1 H13 109.553 1.50 -O22 C2 C1 H14 109.553 1.50 -O22 C2 C1 H15 109.553 1.50 -O22 H13 C1 H14 109.410 1.50 -O22 H13 C1 H15 109.410 1.50 -O22 H14 C1 H15 109.410 1.50 +O22 C12 C15 N4 117.945 1.50 +O22 C12 C15 O2 119.706 1.50 +O22 N4 C15 O2 122.350 1.50 +O22 C15 N4 H1 120.142 3.00 +O22 C15 N4 H2 120.142 3.00 +O22 H1 N4 H2 119.717 3.00 +O22 C11 C12 C13 118.994 1.50 +O22 C11 C12 C15 120.503 3.00 +O22 C13 C12 C15 120.503 3.00 +O22 C10 C11 C12 120.794 1.50 +O22 C10 C11 H3 119.388 1.50 +O22 C12 C11 H3 119.818 1.50 +O22 C9 C10 C11 120.294 1.50 +O22 C9 C10 H4 119.711 1.50 +O22 C11 C10 H4 119.995 1.50 +O22 C14 C13 C12 120.794 1.50 +O22 C14 C13 H5 119.388 1.50 +O22 C12 C13 H5 119.818 1.50 +O22 C9 C14 C13 120.294 1.50 +O22 C9 C14 H6 119.711 1.50 +O22 C13 C14 H6 119.995 1.50 +O22 N3 C9 C10 120.585 3.00 +O22 N3 C9 C14 120.585 3.00 +O22 C10 C9 C14 118.829 1.50 +O22 C8 N3 C9 128.229 3.00 +O22 C8 N3 H7 116.046 3.00 +O22 C9 N3 H7 115.725 3.00 +O22 N5 C8 C7 121.724 1.50 +O22 N5 C8 N3 117.375 3.00 +O22 C7 C8 N3 120.901 3.00 +O22 C6 C7 C8 119.587 1.50 +O22 C6 C7 H8 120.094 1.50 +O22 C8 C7 H8 120.319 1.50 +O22 C4 C6 N2 120.811 1.50 +O22 C4 C6 C7 118.545 2.44 +O22 N2 C6 C7 120.644 1.50 +O22 C6 N2 H9 119.992 3.00 +O22 C6 N2 H10 119.992 3.00 +O22 H9 N2 H10 120.017 3.00 +O22 C5 C4 C3 120.775 1.50 +O22 C5 C4 C6 120.098 3.00 +O22 C3 C4 C6 119.127 1.50 +O22 N1 C5 C4 180.000 3.00 +O22 C3 N5 C8 118.227 1.50 +O22 C4 C3 O1 117.301 1.50 +O22 C4 C3 N5 122.790 1.50 +O22 O1 C3 N5 119.909 3.00 +O22 C3 O1 C2 117.442 1.50 +O22 O1 C2 C1 107.525 3.00 +O22 O1 C2 H11 110.094 1.50 +O22 O1 C2 H12 110.094 1.50 +O22 C1 C2 H11 110.187 1.50 +O22 C1 C2 H12 110.187 1.50 +O22 H11 C2 H12 108.501 1.50 +O22 C2 C1 H13 109.543 1.50 +O22 C2 C1 H14 109.543 1.50 +O22 C2 C1 H15 109.543 1.50 +O22 H13 C1 H14 109.425 1.50 +O22 H13 C1 H15 109.425 1.50 +O22 H14 C1 H15 109.425 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -183,90 +227,110 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -O22 const_38 C6 C7 C8 N3 180.000 10.0 2 -O22 const_22 N3 C8 N5 C3 180.000 10.0 2 -O22 const_35 N2 C6 C7 C8 180.000 10.0 2 -O22 sp2_sp2_3 C4 C6 N2 H9 180.000 5.0 2 -O22 const_32 C5 C4 C6 N2 0.000 10.0 2 -O22 other_tor_1 N1 C5 C4 C3 90.000 10.0 1 -O22 const_28 O1 C3 C4 C5 0.000 10.0 2 -O22 const_24 O1 C3 N5 C8 180.000 10.0 2 -O22 sp2_sp2_1 C4 C3 O1 C2 180.000 5.0 2 -O22 sp3_sp3_1 C1 C2 O1 C3 180.000 10.0 3 -O22 sp2_sp2_21 O2 C15 N4 H1 0.000 5.0 2 -O22 sp2_sp2_15 C11 C12 C15 N4 180.000 5.0 2 -O22 sp3_sp3_4 H13 C1 C2 O1 180.000 10.0 3 -O22 const_sp2_sp2_2 C10 C11 C12 C15 180.000 5.0 2 -O22 const_43 C15 C12 C13 C14 180.000 10.0 2 -O22 const_sp2_sp2_5 C9 C10 C11 C12 0.000 5.0 2 -O22 const_10 C11 C10 C9 N3 180.000 10.0 2 -O22 const_17 C12 C13 C14 C9 0.000 10.0 2 -O22 const_14 C13 C14 C9 N3 180.000 10.0 2 -O22 sp2_sp2_11 C10 C9 N3 C8 180.000 5.0 2 -O22 sp2_sp2_9 N5 C8 N3 C9 0.000 5.0 2 +O22 const_0 C6 C7 C8 N3 180.000 0.0 1 +O22 const_1 N3 C8 N5 C3 180.000 0.0 1 +O22 const_2 N2 C6 C7 C8 180.000 0.0 1 +O22 sp2_sp2_1 C4 C6 N2 H9 180.000 5.0 2 +O22 const_3 C5 C4 C6 N2 0.000 0.0 1 +O22 const_4 O1 C3 C4 C5 0.000 0.0 1 +O22 const_5 O1 C3 N5 C8 180.000 0.0 1 +O22 sp2_sp2_2 C4 C3 O1 C2 180.000 5.0 2 +O22 sp2_sp3_1 C1 C2 O1 C3 180.000 20.0 3 +O22 sp2_sp2_3 O2 C15 N4 H1 0.000 5.0 2 +O22 sp2_sp2_4 C11 C12 C15 N4 180.000 5.0 2 +O22 sp3_sp3_1 H13 C1 C2 O1 180.000 10.0 3 +O22 const_6 C10 C11 C12 C15 180.000 0.0 1 +O22 const_7 C15 C12 C13 C14 180.000 0.0 1 +O22 const_8 C9 C10 C11 C12 0.000 0.0 1 +O22 const_9 C11 C10 C9 N3 180.000 0.0 1 +O22 const_10 C12 C13 C14 C9 0.000 0.0 1 +O22 const_11 C13 C14 C9 N3 180.000 0.0 1 +O22 sp2_sp2_5 C10 C9 N3 C8 180.000 5.0 2 +O22 sp2_sp2_6 N5 C8 N3 C9 0.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -O22 plan-1 C3 0.020 -O22 plan-1 C4 0.020 -O22 plan-1 C5 0.020 -O22 plan-1 C6 0.020 -O22 plan-1 C7 0.020 -O22 plan-1 C8 0.020 -O22 plan-1 H8 0.020 -O22 plan-1 N2 0.020 -O22 plan-1 N3 0.020 -O22 plan-1 N5 0.020 -O22 plan-1 O1 0.020 -O22 plan-2 C10 0.020 -O22 plan-2 C11 0.020 -O22 plan-2 C12 0.020 -O22 plan-2 C13 0.020 -O22 plan-2 C14 0.020 -O22 plan-2 C15 0.020 -O22 plan-2 C9 0.020 -O22 plan-2 H3 0.020 -O22 plan-2 H4 0.020 -O22 plan-2 H5 0.020 -O22 plan-2 H6 0.020 -O22 plan-2 N3 0.020 -O22 plan-3 C12 0.020 -O22 plan-3 C15 0.020 -O22 plan-3 N4 0.020 -O22 plan-3 O2 0.020 -O22 plan-4 C15 0.020 -O22 plan-4 H1 0.020 -O22 plan-4 H2 0.020 -O22 plan-4 N4 0.020 -O22 plan-5 C8 0.020 -O22 plan-5 C9 0.020 -O22 plan-5 H7 0.020 -O22 plan-5 N3 0.020 -O22 plan-6 C6 0.020 -O22 plan-6 H10 0.020 -O22 plan-6 H9 0.020 -O22 plan-6 N2 0.020 +O22 plan-1 C3 0.020 +O22 plan-1 C4 0.020 +O22 plan-1 C5 0.020 +O22 plan-1 C6 0.020 +O22 plan-1 C7 0.020 +O22 plan-1 C8 0.020 +O22 plan-1 H8 0.020 +O22 plan-1 N2 0.020 +O22 plan-1 N3 0.020 +O22 plan-1 N5 0.020 +O22 plan-1 O1 0.020 +O22 plan-2 C10 0.020 +O22 plan-2 C11 0.020 +O22 plan-2 C12 0.020 +O22 plan-2 C13 0.020 +O22 plan-2 C14 0.020 +O22 plan-2 C15 0.020 +O22 plan-2 C9 0.020 +O22 plan-2 H3 0.020 +O22 plan-2 H4 0.020 +O22 plan-2 H5 0.020 +O22 plan-2 H6 0.020 +O22 plan-2 N3 0.020 +O22 plan-3 C12 0.020 +O22 plan-3 C15 0.020 +O22 plan-3 N4 0.020 +O22 plan-3 O2 0.020 +O22 plan-4 C15 0.020 +O22 plan-4 H1 0.020 +O22 plan-4 H2 0.020 +O22 plan-4 N4 0.020 +O22 plan-5 C8 0.020 +O22 plan-5 C9 0.020 +O22 plan-5 H7 0.020 +O22 plan-5 N3 0.020 +O22 plan-6 C6 0.020 +O22 plan-6 H10 0.020 +O22 plan-6 H9 0.020 +O22 plan-6 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +O22 ring-1 C8 YES +O22 ring-1 C7 YES +O22 ring-1 C6 YES +O22 ring-1 C4 YES +O22 ring-1 N5 YES +O22 ring-1 C3 YES +O22 ring-2 C12 YES +O22 ring-2 C11 YES +O22 ring-2 C10 YES +O22 ring-2 C13 YES +O22 ring-2 C14 YES +O22 ring-2 C9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -O22 SMILES ACDLabs 12.01 O=C(N)c1ccc(cc1)Nc2nc(OCC)c(C#N)c(c2)N -O22 InChI InChI 1.03 InChI=1S/C15H15N5O2/c1-2-22-15-11(8-16)12(17)7-13(20-15)19-10-5-3-9(4-6-10)14(18)21/h3-7H,2H2,1H3,(H2,18,21)(H3,17,19,20) -O22 InChIKey InChI 1.03 JUNWGTQNFTURHK-UHFFFAOYSA-N -O22 SMILES_CANONICAL CACTVS 3.370 CCOc1nc(Nc2ccc(cc2)C(N)=O)cc(N)c1C#N -O22 SMILES CACTVS 3.370 CCOc1nc(Nc2ccc(cc2)C(N)=O)cc(N)c1C#N -O22 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CCOc1c(c(cc(n1)Nc2ccc(cc2)C(=O)N)N)C#N -O22 SMILES "OpenEye OEToolkits" 1.7.6 CCOc1c(c(cc(n1)Nc2ccc(cc2)C(=O)N)N)C#N +O22 SMILES ACDLabs 12.01 "O=C(N)c1ccc(cc1)Nc2nc(OCC)c(C#N)c(c2)N" +O22 InChI InChI 1.03 "InChI=1S/C15H15N5O2/c1-2-22-15-11(8-16)12(17)7-13(20-15)19-10-5-3-9(4-6-10)14(18)21/h3-7H,2H2,1H3,(H2,18,21)(H3,17,19,20)" +O22 InChIKey InChI 1.03 JUNWGTQNFTURHK-UHFFFAOYSA-N +O22 SMILES_CANONICAL CACTVS 3.370 "CCOc1nc(Nc2ccc(cc2)C(N)=O)cc(N)c1C#N" +O22 SMILES CACTVS 3.370 "CCOc1nc(Nc2ccc(cc2)C(N)=O)cc(N)c1C#N" +O22 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOc1c(c(cc(n1)Nc2ccc(cc2)C(=O)N)N)C#N" +O22 SMILES "OpenEye OEToolkits" 1.7.6 "CCOc1c(c(cc(n1)Nc2ccc(cc2)C(=O)N)N)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -O22 acedrg 243 "dictionary generator" -O22 acedrg_database 11 "data source" -O22 rdkit 2017.03.2 "Chemoinformatics tool" -O22 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +O22 acedrg 326 "dictionary generator" +O22 acedrg_database 12 "data source" +O22 rdkit 2023.03.3 "Chemoinformatics tool" +O22 servalcat 0.4.120 'optimization tool' diff --git a/o/O38.cif b/o/O38.cif index 245c73dfc..04691c9c8 100644 --- a/o/O38.cif +++ b/o/O38.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,146 +7,210 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -O38 O38 6-{[3-(cyanomethoxy)-4-(1-methyl-1H-pyrazol-4-yl)phenyl]amino}-2-(cyclohexylamino)pyridine-3-carbonitrile NON-POLYMER 57 32 . -# +O38 O38 "6-{[3-(cyanomethoxy)-4-(1-methyl-1H-pyrazol-4-yl)phenyl]amino}-2-(cyclohexylamino)pyridine-3-carbonitrile" NON-POLYMER 57 32 . + data_comp_O38 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -O38 N6 N NSP 0 -31.628 -18.211 -4.431 -O38 C23 C CSP 0 -32.749 -18.085 -4.679 -O38 C22 C CH2 0 -34.177 -17.849 -4.925 -O38 O O O2 0 -34.403 -16.932 -5.989 -O38 C21 C CR6 0 -34.041 -17.293 -7.268 -O38 C4 C CR6 0 -33.102 -16.486 -7.943 -O38 C2 C CR5 0 -32.511 -15.288 -7.325 -O38 C1 C CR15 0 -32.758 -13.988 -7.726 -O38 C3 C CR15 0 -31.607 -15.177 -6.251 -O38 N1 N NRD5 0 -31.309 -13.912 -5.992 -O38 N N NT 0 -32.027 -13.189 -6.911 -O38 C C CH3 0 -31.945 -11.731 -6.928 -O38 C20 C CR16 0 -34.581 -18.406 -7.897 -O38 C7 C CR6 0 -34.189 -18.745 -9.191 -O38 C6 C CR16 0 -33.267 -17.949 -9.865 -O38 C5 C CR16 0 -32.728 -16.836 -9.250 -O38 N2 N NH1 0 -34.736 -19.868 -9.841 -O38 C8 C CR6 0 -35.477 -19.877 -11.020 -O38 N5 N NRD6 0 -36.216 -18.786 -11.289 -O38 C13 C CR6 0 -36.947 -18.734 -12.417 -O38 C11 C CR6 0 -36.950 -19.840 -13.339 -O38 C12 C CSP 0 -37.727 -19.806 -14.552 -O38 N3 N NSP 0 -38.359 -19.818 -15.511 -O38 C10 C CR16 0 -36.176 -20.960 -13.035 -O38 C9 C CR16 0 -35.429 -20.989 -11.869 -O38 N4 N NH1 0 -37.686 -17.594 -12.653 -O38 C14 C CH1 0 -37.293 -16.257 -12.215 -O38 C19 C CH2 0 -38.360 -15.235 -12.563 -O38 C18 C CH2 0 -37.979 -13.844 -12.055 -O38 C17 C CH2 0 -36.627 -13.409 -12.591 -O38 C16 C CH2 0 -35.554 -14.444 -12.294 -O38 C15 C CH2 0 -35.956 -15.831 -12.795 -O38 H1 H H 0 -34.588 -17.491 -4.100 -O38 H2 H H 0 -34.617 -18.710 -5.130 -O38 H3 H H 0 -33.326 -13.721 -8.428 -O38 H4 H H 0 -31.244 -15.896 -5.761 -O38 H5 H H 0 -31.154 -11.445 -6.447 -O38 H6 H H 0 -32.733 -11.359 -6.503 -O38 H7 H H 0 -31.895 -11.421 -7.844 -O38 H8 H H 0 -35.210 -18.944 -7.438 -O38 H9 H H 0 -33.007 -18.175 -10.742 -O38 H10 H H 0 -32.102 -16.308 -9.714 -O38 H11 H H 0 -34.594 -20.647 -9.458 -O38 H12 H H 0 -36.161 -21.695 -13.622 -O38 H13 H H 0 -34.900 -21.741 -11.649 -O38 H14 H H 0 -38.450 -17.683 -13.067 -O38 H15 H H 0 -37.205 -16.274 -11.233 -O38 H16 H H 0 -38.478 -15.207 -13.536 -O38 H17 H H 0 -39.213 -15.506 -12.161 -O38 H18 H H 0 -37.952 -13.853 -11.074 -O38 H19 H H 0 -38.663 -13.198 -12.335 -O38 H20 H H 0 -36.375 -12.554 -12.181 -O38 H21 H H 0 -36.689 -13.274 -13.560 -O38 H22 H H 0 -35.398 -14.481 -11.326 -O38 H23 H H 0 -34.714 -14.174 -12.726 -O38 H24 H H 0 -36.015 -15.821 -13.774 -O38 H25 H H 0 -35.265 -16.478 -12.539 +O38 N6 N6 N NSP 0 -32.035 -20.314 -4.756 +O38 C23 C23 C CSP 0 -32.794 -19.461 -4.783 +O38 C22 C22 C CH2 0 -33.768 -18.364 -4.819 +O38 O O O O 0 -33.445 -17.417 -5.857 +O38 C21 C21 C CR6 0 -33.590 -17.486 -7.226 +O38 C4 C4 C CR6 0 -33.145 -16.373 -7.975 +O38 C2 C2 C CR5 0 -32.571 -15.152 -7.348 +O38 C1 C1 C CR15 0 -32.374 -13.911 -7.983 +O38 C3 C3 C CR15 0 -32.042 -14.911 -6.075 +O38 N1 N1 N N20 0 -31.605 -13.669 -5.925 +O38 N N N NH0 0 -31.819 -13.067 -7.106 +O38 C C C CH3 0 -31.452 -11.675 -7.313 +O38 C20 C20 C CR16 0 -34.135 -18.586 -7.880 +O38 C7 C7 C CR6 0 -34.244 -18.633 -9.265 +O38 C6 C6 C CR16 0 -33.855 -17.517 -9.996 +O38 C5 C5 C CR16 0 -33.308 -16.421 -9.369 +O38 N2 N2 N NH1 0 -34.848 -19.762 -9.868 +O38 C8 C8 C CR6 0 -35.612 -19.916 -11.040 +O38 N5 N5 N N20 0 -36.096 -18.786 -11.575 +O38 C13 C13 C CR6 0 -36.842 -18.809 -12.688 +O38 C11 C11 C CR6 0 -37.117 -20.058 -13.336 +O38 C12 C12 C CSP 0 -37.902 -20.136 -14.527 +O38 N3 N3 N NSP 0 -38.531 -20.198 -15.480 +O38 C10 C10 C CR16 0 -36.602 -21.228 -12.766 +O38 C9 C9 C CR16 0 -35.844 -21.167 -11.616 +O38 N4 N4 N NH1 0 -37.296 -17.605 -13.171 +O38 C14 C14 C CH1 0 -37.123 -16.287 -12.556 +O38 C19 C19 C CH2 0 -38.312 -15.375 -12.854 +O38 C18 C18 C CH2 0 -38.128 -13.970 -12.259 +O38 C17 C17 C CH2 0 -36.792 -13.337 -12.664 +O38 C16 C16 C CH2 0 -35.588 -14.262 -12.431 +O38 C15 C15 C CH2 0 -35.810 -15.662 -13.024 +O38 H1 H1 H H 0 -34.669 -18.732 -4.976 +O38 H2 H2 H H 0 -33.770 -17.903 -3.947 +O38 H3 H3 H H 0 -32.614 -13.693 -8.857 +O38 H4 H4 H H 0 -32.005 -15.541 -5.391 +O38 H5 H5 H H 0 -31.612 -11.173 -6.505 +O38 H6 H6 H H 0 -31.980 -11.303 -8.030 +O38 H7 H7 H H 0 -30.516 -11.618 -7.544 +O38 H8 H8 H H 0 -34.421 -19.325 -7.381 +O38 H9 H9 H H 0 -33.921 -17.526 -10.933 +O38 H10 H10 H H 0 -33.023 -15.699 -9.898 +O38 H11 H11 H H 0 -34.711 -20.516 -9.429 +O38 H12 H12 H H 0 -36.773 -22.062 -13.171 +O38 H13 H13 H H 0 -35.493 -21.949 -11.225 +O38 H14 H14 H H 0 -37.708 -17.603 -13.937 +O38 H15 H15 H H 0 -37.074 -16.404 -11.579 +O38 H16 H16 H H 0 -39.125 -15.778 -12.482 +O38 H17 H17 H H 0 -38.430 -15.303 -13.826 +O38 H18 H18 H H 0 -38.863 -13.393 -12.563 +O38 H19 H19 H H 0 -38.176 -14.024 -11.279 +O38 H20 H20 H H 0 -36.829 -13.095 -13.615 +O38 H21 H21 H H 0 -36.662 -12.510 -12.151 +O38 H22 H22 H H 0 -34.790 -13.862 -12.840 +O38 H23 H23 H H 0 -35.423 -14.341 -11.466 +O38 H24 H24 H H 0 -35.066 -16.245 -12.760 +O38 H25 H25 H H 0 -35.811 -15.603 -14.004 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +O38 N6 N(CC) +O38 C23 C(CHHO)(N) +O38 C22 C(OC[6a])(CN)(H)2 +O38 O O(C[6a]C[6a]2)(CCHH) +O38 C21 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(OC){1|H<1>,1|N<3>,3|C<3>} +O38 C4 C[6a](C[5a]C[5a]2)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<3>,1|N<2>,1|N<3>,4|H<1>} +O38 C2 C[5a](C[5a]N[5a]H)2(C[6a]C[6a]2){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +O38 C1 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(H){1|H<1>,2|C<3>} +O38 C3 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|H<1>,2|C<3>} +O38 N1 N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>} +O38 N N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CH3){1|C<3>,1|H<1>} +O38 C C(N[5a]C[5a]N[5a])(H)3 +O38 C20 C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +O38 C7 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,1|H<1>,1|O<2>} +O38 C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +O38 C5 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|N<3>,1|O<2>,3|C<3>} +O38 N2 N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(H) +O38 C8 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[6a]H){1|C<3>,1|H<1>,1|N<3>} +O38 N5 N[6a](C[6a]C[6a]N)2{1|C<2>,1|C<3>,1|H<1>} +O38 C13 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NC[6]H){1|C<3>,1|H<1>,1|N<3>} +O38 C11 C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(CN){1|C<3>,1|H<1>} +O38 C12 C(C[6a]C[6a]2)(N) +O38 N3 N(CC[6a]) +O38 C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|N<2>,2|N<3>} +O38 C9 C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(H){1|C<2>,1|C<3>} +O38 N4 N(C[6a]C[6a]N[6a])(C[6]C[6]2H)(H) +O38 C14 C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|C<4>,4|H<1>} +O38 C19 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,4|H<1>} +O38 C18 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<3>,3|H<1>} +O38 C17 C[6](C[6]C[6]HH)2(H)2{1|C<4>,4|H<1>} +O38 C16 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<3>,3|H<1>} +O38 C15 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,4|H<1>} +O38 H1 H(CCHO) +O38 H2 H(CCHO) +O38 H3 H(C[5a]C[5a]N[5a]) +O38 H4 H(C[5a]C[5a]N[5a]) +O38 H5 H(CN[5a]HH) +O38 H6 H(CN[5a]HH) +O38 H7 H(CN[5a]HH) +O38 H8 H(C[6a]C[6a]2) +O38 H9 H(C[6a]C[6a]2) +O38 H10 H(C[6a]C[6a]2) +O38 H11 H(NC[6a]2) +O38 H12 H(C[6a]C[6a]2) +O38 H13 H(C[6a]C[6a]2) +O38 H14 H(NC[6a]C[6]) +O38 H15 H(C[6]C[6]2N) +O38 H16 H(C[6]C[6]2H) +O38 H17 H(C[6]C[6]2H) +O38 H18 H(C[6]C[6]2H) +O38 H19 H(C[6]C[6]2H) +O38 H20 H(C[6]C[6]2H) +O38 H21 H(C[6]C[6]2H) +O38 H22 H(C[6]C[6]2H) +O38 H23 H(C[6]C[6]2H) +O38 H24 H(C[6]C[6]2H) +O38 H25 H(C[6]C[6]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -O38 C12 N3 TRIPLE n 1.149 0.0200 1.149 0.0200 -O38 C11 C12 SINGLE n 1.440 0.0102 1.440 0.0102 -O38 C16 C15 SINGLE n 1.527 0.0100 1.527 0.0100 -O38 C14 C15 SINGLE n 1.516 0.0100 1.516 0.0100 -O38 C17 C16 SINGLE n 1.516 0.0136 1.516 0.0136 -O38 C18 C17 SINGLE n 1.515 0.0126 1.515 0.0126 -O38 N4 C14 SINGLE n 1.457 0.0100 1.457 0.0100 -O38 C13 N4 SINGLE n 1.359 0.0200 1.359 0.0200 -O38 C13 C11 SINGLE y 1.433 0.0100 1.433 0.0100 -O38 C11 C10 DOUBLE y 1.392 0.0100 1.392 0.0100 -O38 C14 C19 SINGLE n 1.516 0.0100 1.516 0.0100 -O38 C19 C18 SINGLE n 1.527 0.0100 1.527 0.0100 -O38 N5 C13 DOUBLE y 1.341 0.0100 1.341 0.0100 -O38 C10 C9 SINGLE y 1.381 0.0100 1.381 0.0100 -O38 C8 N5 SINGLE y 1.341 0.0100 1.341 0.0100 -O38 C8 C9 DOUBLE y 1.397 0.0100 1.397 0.0100 -O38 N2 C8 SINGLE n 1.387 0.0186 1.387 0.0186 -O38 C7 N2 SINGLE n 1.407 0.0100 1.407 0.0100 -O38 C7 C6 DOUBLE y 1.389 0.0100 1.389 0.0100 -O38 C6 C5 SINGLE y 1.378 0.0100 1.378 0.0100 -O38 C20 C7 SINGLE y 1.390 0.0100 1.390 0.0100 -O38 C4 C5 DOUBLE y 1.400 0.0100 1.400 0.0100 -O38 C21 C20 DOUBLE y 1.383 0.0100 1.383 0.0100 -O38 C21 C4 SINGLE y 1.402 0.0120 1.402 0.0120 -O38 C4 C2 SINGLE n 1.472 0.0100 1.472 0.0100 -O38 C2 C1 DOUBLE y 1.391 0.0200 1.391 0.0200 -O38 C1 N SINGLE y 1.357 0.0100 1.357 0.0100 -O38 O C21 SINGLE n 1.372 0.0121 1.372 0.0121 -O38 C2 C3 SINGLE y 1.407 0.0109 1.407 0.0109 -O38 N C SINGLE n 1.460 0.0100 1.460 0.0100 -O38 N1 N SINGLE y 1.371 0.0100 1.371 0.0100 -O38 C22 O SINGLE n 1.420 0.0100 1.420 0.0100 -O38 C3 N1 DOUBLE y 1.322 0.0100 1.322 0.0100 -O38 C23 C22 SINGLE n 1.467 0.0103 1.467 0.0103 -O38 N6 C23 TRIPLE n 1.149 0.0200 1.149 0.0200 -O38 C22 H1 SINGLE n 1.089 0.0100 0.989 0.0100 -O38 C22 H2 SINGLE n 1.089 0.0100 0.989 0.0100 -O38 C1 H3 SINGLE n 1.082 0.0130 0.942 0.0200 -O38 C3 H4 SINGLE n 1.082 0.0130 0.943 0.0100 -O38 C H5 SINGLE n 1.089 0.0100 0.969 0.0184 -O38 C H6 SINGLE n 1.089 0.0100 0.969 0.0184 -O38 C H7 SINGLE n 1.089 0.0100 0.969 0.0184 -O38 C20 H8 SINGLE n 1.082 0.0130 0.947 0.0200 -O38 C6 H9 SINGLE n 1.082 0.0130 0.942 0.0198 -O38 C5 H10 SINGLE n 1.082 0.0130 0.941 0.0147 -O38 N2 H11 SINGLE n 1.016 0.0100 0.880 0.0200 -O38 C10 H12 SINGLE n 1.082 0.0130 0.941 0.0168 -O38 C9 H13 SINGLE n 1.082 0.0130 0.945 0.0200 -O38 N4 H14 SINGLE n 1.016 0.0100 0.873 0.0200 -O38 C14 H15 SINGLE n 1.089 0.0100 0.986 0.0100 -O38 C19 H16 SINGLE n 1.089 0.0100 0.981 0.0121 -O38 C19 H17 SINGLE n 1.089 0.0100 0.981 0.0121 -O38 C18 H18 SINGLE n 1.089 0.0100 0.982 0.0131 -O38 C18 H19 SINGLE n 1.089 0.0100 0.982 0.0131 -O38 C17 H20 SINGLE n 1.089 0.0100 0.981 0.0138 -O38 C17 H21 SINGLE n 1.089 0.0100 0.981 0.0138 -O38 C16 H22 SINGLE n 1.089 0.0100 0.982 0.0131 -O38 C16 H23 SINGLE n 1.089 0.0100 0.982 0.0131 -O38 C15 H24 SINGLE n 1.089 0.0100 0.981 0.0121 -O38 C15 H25 SINGLE n 1.089 0.0100 0.981 0.0121 +O38 C12 N3 TRIPLE n 1.143 0.0104 1.143 0.0104 +O38 C11 C12 SINGLE n 1.427 0.0111 1.427 0.0111 +O38 C16 C15 SINGLE n 1.528 0.0111 1.528 0.0111 +O38 C14 C15 SINGLE n 1.519 0.0100 1.519 0.0100 +O38 C17 C16 SINGLE n 1.515 0.0198 1.515 0.0198 +O38 C18 C17 SINGLE n 1.514 0.0182 1.514 0.0182 +O38 N4 C14 SINGLE n 1.456 0.0100 1.456 0.0100 +O38 C13 N4 SINGLE n 1.352 0.0156 1.352 0.0156 +O38 C13 C11 SINGLE y 1.428 0.0116 1.428 0.0116 +O38 C11 C10 DOUBLE y 1.399 0.0100 1.399 0.0100 +O38 C14 C19 SINGLE n 1.519 0.0100 1.519 0.0100 +O38 C19 C18 SINGLE n 1.528 0.0111 1.528 0.0111 +O38 N5 C13 DOUBLE y 1.339 0.0117 1.339 0.0117 +O38 C10 C9 SINGLE y 1.378 0.0100 1.378 0.0100 +O38 C8 N5 SINGLE y 1.341 0.0100 1.341 0.0100 +O38 C8 C9 DOUBLE y 1.397 0.0102 1.397 0.0102 +O38 N2 C8 SINGLE n 1.387 0.0166 1.387 0.0166 +O38 C7 N2 SINGLE n 1.408 0.0100 1.408 0.0100 +O38 C7 C6 DOUBLE y 1.390 0.0108 1.390 0.0108 +O38 C6 C5 SINGLE y 1.379 0.0100 1.379 0.0100 +O38 C20 C7 SINGLE y 1.389 0.0100 1.389 0.0100 +O38 C4 C5 DOUBLE y 1.400 0.0100 1.400 0.0100 +O38 C21 C20 DOUBLE y 1.384 0.0100 1.384 0.0100 +O38 C21 C4 SINGLE y 1.404 0.0100 1.404 0.0100 +O38 C4 C2 SINGLE n 1.472 0.0110 1.472 0.0110 +O38 C2 C1 DOUBLE y 1.390 0.0200 1.390 0.0200 +O38 C1 N SINGLE y 1.339 0.0100 1.339 0.0100 +O38 O C21 SINGLE n 1.372 0.0108 1.372 0.0108 +O38 C2 C3 SINGLE y 1.395 0.0100 1.395 0.0100 +O38 N C SINGLE n 1.454 0.0100 1.454 0.0100 +O38 N1 N SINGLE y 1.344 0.0100 1.344 0.0100 +O38 C22 O SINGLE n 1.425 0.0200 1.425 0.0200 +O38 C3 N1 DOUBLE y 1.324 0.0100 1.324 0.0100 +O38 C23 C22 SINGLE n 1.467 0.0200 1.467 0.0200 +O38 N6 C23 TRIPLE n 1.142 0.0162 1.142 0.0162 +O38 C22 H1 SINGLE n 1.092 0.0100 0.986 0.0200 +O38 C22 H2 SINGLE n 1.092 0.0100 0.986 0.0200 +O38 C1 H3 SINGLE n 1.085 0.0150 0.932 0.0100 +O38 C3 H4 SINGLE n 1.085 0.0150 0.932 0.0100 +O38 C H5 SINGLE n 1.092 0.0100 0.965 0.0145 +O38 C H6 SINGLE n 1.092 0.0100 0.965 0.0145 +O38 C H7 SINGLE n 1.092 0.0100 0.965 0.0145 +O38 C20 H8 SINGLE n 1.085 0.0150 0.938 0.0200 +O38 C6 H9 SINGLE n 1.085 0.0150 0.942 0.0189 +O38 C5 H10 SINGLE n 1.085 0.0150 0.941 0.0149 +O38 N2 H11 SINGLE n 1.013 0.0120 0.879 0.0200 +O38 C10 H12 SINGLE n 1.085 0.0150 0.943 0.0163 +O38 C9 H13 SINGLE n 1.085 0.0150 0.942 0.0200 +O38 N4 H14 SINGLE n 1.013 0.0120 0.869 0.0200 +O38 C14 H15 SINGLE n 1.092 0.0100 0.985 0.0100 +O38 C19 H16 SINGLE n 1.092 0.0100 0.981 0.0131 +O38 C19 H17 SINGLE n 1.092 0.0100 0.981 0.0131 +O38 C18 H18 SINGLE n 1.092 0.0100 0.982 0.0133 +O38 C18 H19 SINGLE n 1.092 0.0100 0.982 0.0133 +O38 C17 H20 SINGLE n 1.092 0.0100 0.982 0.0143 +O38 C17 H21 SINGLE n 1.092 0.0100 0.982 0.0143 +O38 C16 H22 SINGLE n 1.092 0.0100 0.982 0.0133 +O38 C16 H23 SINGLE n 1.092 0.0100 0.982 0.0133 +O38 C15 H24 SINGLE n 1.092 0.0100 0.981 0.0131 +O38 C15 H25 SINGLE n 1.092 0.0100 0.981 0.0131 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -155,110 +218,111 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -O38 C22 C23 N6 180.000 3.00 -O38 O C22 C23 111.074 2.83 -O38 O C22 H1 109.420 1.50 -O38 O C22 H2 109.420 1.50 -O38 C23 C22 H1 109.313 1.50 -O38 C23 C22 H2 109.313 1.50 -O38 H1 C22 H2 108.014 1.50 -O38 C21 O C22 116.802 1.86 -O38 C20 C21 C4 120.423 1.50 -O38 C20 C21 O 122.077 3.00 -O38 C4 C21 O 117.501 1.92 -O38 C5 C4 C21 119.081 1.50 -O38 C5 C4 C2 119.589 1.50 -O38 C21 C4 C2 121.330 1.50 -O38 C4 C2 C1 125.052 1.77 -O38 C4 C2 C3 128.939 2.56 -O38 C1 C2 C3 106.009 1.50 -O38 C2 C1 N 107.776 2.05 -O38 C2 C1 H3 125.601 1.51 -O38 N C1 H3 126.623 1.50 -O38 C2 C3 N1 111.175 1.50 -O38 C2 C3 H4 125.898 3.00 -O38 N1 C3 H4 122.927 2.33 -O38 N N1 C3 103.919 1.50 -O38 C1 N C 124.795 3.00 -O38 C1 N N1 111.649 1.50 -O38 C N N1 118.244 2.18 -O38 N C H5 109.462 1.50 -O38 N C H6 109.462 1.50 -O38 N C H7 109.462 1.50 -O38 H5 C H6 109.466 1.50 -O38 H5 C H7 109.466 1.50 -O38 H6 C H7 109.466 1.50 -O38 C7 C20 C21 120.160 1.50 -O38 C7 C20 H8 120.042 1.50 -O38 C21 C20 H8 119.798 1.50 -O38 N2 C7 C6 119.889 3.00 -O38 N2 C7 C20 120.607 2.70 -O38 C6 C7 C20 119.503 1.50 -O38 C7 C6 C5 120.144 1.50 -O38 C7 C6 H9 119.802 1.50 -O38 C5 C6 H9 120.058 1.50 -O38 C6 C5 C4 120.685 1.50 -O38 C6 C5 H10 119.556 1.50 -O38 C4 C5 H10 119.759 1.50 -O38 C8 N2 C7 128.211 2.93 -O38 C8 N2 H11 116.013 2.55 -O38 C7 N2 H11 115.776 2.63 -O38 N5 C8 C9 122.875 1.50 -O38 N5 C8 N2 117.671 1.90 -O38 C9 C8 N2 119.454 2.90 -O38 C13 N5 C8 118.555 1.50 -O38 N4 C13 C11 120.587 1.50 -O38 N4 C13 N5 118.355 1.50 -O38 C11 C13 N5 121.058 1.50 -O38 C12 C11 C13 119.998 2.02 -O38 C12 C11 C10 120.806 1.50 -O38 C13 C11 C10 119.196 1.50 -O38 N3 C12 C11 177.968 1.50 -O38 C11 C10 C9 119.870 1.50 -O38 C11 C10 H12 120.038 1.50 -O38 C9 C10 H12 120.093 1.50 -O38 C10 C9 C8 118.446 1.50 -O38 C10 C9 H13 120.988 1.50 -O38 C8 C9 H13 120.565 1.50 -O38 C14 N4 C13 123.093 2.33 -O38 C14 N4 H14 118.683 1.57 -O38 C13 N4 H14 118.224 1.89 -O38 C15 C14 N4 111.209 2.04 -O38 C15 C14 C19 110.640 1.50 -O38 C15 C14 H15 108.434 1.50 -O38 N4 C14 C19 111.209 2.04 -O38 N4 C14 H15 108.206 1.50 -O38 C19 C14 H15 108.434 1.50 -O38 C14 C19 C18 111.164 1.50 -O38 C14 C19 H16 109.355 1.50 -O38 C14 C19 H17 109.355 1.50 -O38 C18 C19 H16 109.472 1.50 -O38 C18 C19 H17 109.472 1.50 -O38 H16 C19 H17 108.076 1.50 -O38 C17 C18 C19 111.328 1.50 -O38 C17 C18 H18 109.386 1.50 -O38 C17 C18 H19 109.386 1.50 -O38 C19 C18 H18 109.340 1.50 -O38 C19 C18 H19 109.340 1.50 -O38 H18 C18 H19 108.036 1.50 -O38 C16 C17 C18 111.038 1.50 -O38 C16 C17 H20 109.386 1.50 -O38 C16 C17 H21 109.386 1.50 -O38 C18 C17 H20 109.386 1.50 -O38 C18 C17 H21 109.386 1.50 -O38 H20 C17 H21 108.036 1.50 -O38 C15 C16 C17 111.328 1.50 -O38 C15 C16 H22 109.340 1.50 -O38 C15 C16 H23 109.340 1.50 -O38 C17 C16 H22 109.386 1.50 -O38 C17 C16 H23 109.386 1.50 -O38 H22 C16 H23 108.036 1.50 -O38 C16 C15 C14 111.164 1.50 -O38 C16 C15 H24 109.472 1.50 -O38 C16 C15 H25 109.472 1.50 -O38 C14 C15 H24 109.355 1.50 -O38 C14 C15 H25 109.355 1.50 -O38 H24 C15 H25 108.076 1.50 +O38 C22 C23 N6 180.000 3.00 +O38 O C22 C23 110.715 3.00 +O38 O C22 H1 109.367 1.50 +O38 O C22 H2 109.367 1.50 +O38 C23 C22 H1 109.302 1.50 +O38 C23 C22 H2 109.302 1.50 +O38 H1 C22 H2 108.578 2.96 +O38 C21 O C22 116.684 3.00 +O38 C20 C21 C4 120.408 1.50 +O38 C20 C21 O 122.003 3.00 +O38 C4 C21 O 117.589 3.00 +O38 C5 C4 C21 118.817 1.50 +O38 C5 C4 C2 120.194 1.66 +O38 C21 C4 C2 120.989 1.50 +O38 C4 C2 C1 126.932 3.00 +O38 C4 C2 C3 128.789 3.00 +O38 C1 C2 C3 104.279 1.50 +O38 C2 C1 N 107.769 1.50 +O38 C2 C1 H3 125.814 1.50 +O38 N C1 H3 126.417 3.00 +O38 C2 C3 N1 112.490 1.50 +O38 C2 C3 H4 124.036 3.00 +O38 N1 C3 H4 123.473 1.50 +O38 N N1 C3 104.754 1.50 +O38 C1 N C 128.252 1.50 +O38 C1 N N1 110.707 1.50 +O38 C N N1 121.042 1.50 +O38 N C H5 109.677 1.73 +O38 N C H6 109.677 1.73 +O38 N C H7 109.677 1.73 +O38 H5 C H6 109.386 2.49 +O38 H5 C H7 109.386 2.49 +O38 H6 C H7 109.386 2.49 +O38 C7 C20 C21 120.304 2.14 +O38 C7 C20 H8 119.976 1.50 +O38 C21 C20 H8 119.720 1.50 +O38 N2 C7 C6 119.945 3.00 +O38 N2 C7 C20 120.505 3.00 +O38 C6 C7 C20 119.550 1.50 +O38 C7 C6 C5 120.177 1.50 +O38 C7 C6 H9 119.856 1.50 +O38 C5 C6 H9 119.967 1.50 +O38 C6 C5 C4 120.744 1.50 +O38 C6 C5 H10 119.512 1.50 +O38 C4 C5 H10 119.744 1.50 +O38 C8 N2 C7 128.229 3.00 +O38 C8 N2 H11 116.046 3.00 +O38 C7 N2 H11 115.725 3.00 +O38 N5 C8 C9 122.987 1.50 +O38 N5 C8 N2 116.856 3.00 +O38 C9 C8 N2 120.158 3.00 +O38 C13 N5 C8 118.791 1.50 +O38 N4 C13 C11 120.864 2.68 +O38 N4 C13 N5 118.175 1.50 +O38 C11 C13 N5 120.962 1.50 +O38 C12 C11 C13 120.394 3.00 +O38 C12 C11 C10 120.945 1.50 +O38 C13 C11 C10 118.660 1.50 +O38 N3 C12 C11 180.000 3.00 +O38 C11 C10 C9 120.095 1.50 +O38 C11 C10 H12 119.987 1.50 +O38 C9 C10 H12 119.918 1.50 +O38 C10 C9 C8 118.506 1.50 +O38 C10 C9 H13 120.901 1.50 +O38 C8 C9 H13 120.593 1.50 +O38 C14 N4 C13 124.744 2.63 +O38 C14 N4 H14 116.733 3.00 +O38 C13 N4 H14 118.523 3.00 +O38 C15 C14 N4 110.203 1.50 +O38 C15 C14 C19 110.455 1.50 +O38 C15 C14 H15 108.398 1.50 +O38 N4 C14 C19 110.203 1.50 +O38 N4 C14 H15 108.648 1.50 +O38 C19 C14 H15 108.398 1.50 +O38 C14 C19 C18 111.079 1.50 +O38 C14 C19 H16 109.322 1.50 +O38 C14 C19 H17 109.322 1.50 +O38 C18 C19 H16 109.465 1.50 +O38 C18 C19 H17 109.465 1.50 +O38 H16 C19 H17 108.064 1.50 +O38 C17 C18 C19 111.327 1.50 +O38 C17 C18 H18 109.360 1.50 +O38 C17 C18 H19 109.360 1.50 +O38 C19 C18 H18 109.346 1.50 +O38 C19 C18 H19 109.346 1.50 +O38 H18 C18 H19 108.037 1.50 +O38 C16 C17 C18 111.147 2.99 +O38 C16 C17 H20 109.360 1.50 +O38 C16 C17 H21 109.360 1.50 +O38 C18 C17 H20 109.360 1.50 +O38 C18 C17 H21 109.360 1.50 +O38 H20 C17 H21 108.037 1.50 +O38 C15 C16 C17 111.327 1.50 +O38 C15 C16 H22 109.346 1.50 +O38 C15 C16 H23 109.346 1.50 +O38 C17 C16 H22 109.360 1.50 +O38 C17 C16 H23 109.360 1.50 +O38 H22 C16 H23 108.037 1.50 +O38 C16 C15 C14 111.079 1.50 +O38 C16 C15 H24 109.465 1.50 +O38 C16 C15 H25 109.465 1.50 +O38 C14 C15 H24 109.322 1.50 +O38 C14 C15 H25 109.322 1.50 +O38 H24 C15 H25 108.064 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -269,39 +333,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -O38 sp2_sp3_7 C1 N C H5 150.000 10.0 6 -O38 const_34 C21 C20 C7 N2 180.000 10.0 2 -O38 const_38 C5 C6 C7 N2 180.000 10.0 2 -O38 sp2_sp2_9 C6 C7 N2 C8 180.000 5.0 2 -O38 const_41 C4 C5 C6 C7 0.000 10.0 2 -O38 sp2_sp2_7 N5 C8 N2 C7 0.000 5.0 2 -O38 const_sp2_sp2_2 N2 C8 N5 C13 180.000 5.0 2 -O38 const_51 N2 C8 C9 C10 180.000 10.0 2 -O38 const_sp2_sp2_4 N4 C13 N5 C8 180.000 5.0 2 -O38 const_sp2_sp2_8 C12 C11 C13 N4 0.000 5.0 2 -O38 sp2_sp2_1 C11 C13 N4 C14 180.000 5.0 2 -O38 sp3_sp3_58 N6 C23 C22 O 180.000 10.0 3 -O38 other_tor_1 N3 C12 C11 C13 90.000 10.0 1 -O38 const_10 C9 C10 C11 C12 180.000 10.0 2 -O38 const_13 C11 C10 C9 C8 0.000 10.0 2 -O38 sp2_sp3_2 C13 N4 C14 C15 120.000 10.0 6 -O38 sp3_sp3_49 N4 C14 C19 C18 60.000 10.0 3 -O38 sp3_sp3_7 N4 C14 C15 C16 180.000 10.0 3 -O38 sp3_sp3_37 C17 C18 C19 C14 60.000 10.0 3 -O38 sp3_sp3_28 C16 C17 C18 C19 -60.000 10.0 3 -O38 sp3_sp3_19 C15 C16 C17 C18 60.000 10.0 3 -O38 sp3_sp3_55 C23 C22 O C21 180.000 10.0 3 -O38 sp3_sp3_10 C14 C15 C16 C17 -60.000 10.0 3 -O38 sp2_sp2_17 C20 C21 O C22 180.000 5.0 2 -O38 const_30 C7 C20 C21 O 180.000 10.0 2 -O38 const_55 O C21 C4 C5 180.000 10.0 2 -O38 const_45 C21 C4 C5 C6 0.000 10.0 2 -O38 sp2_sp2_13 C1 C2 C4 C5 180.000 5.0 2 -O38 const_18 N C1 C2 C4 180.000 10.0 2 -O38 const_59 C4 C2 C3 N1 180.000 10.0 2 -O38 const_22 C2 C1 N C 180.000 10.0 2 -O38 const_27 C2 C3 N1 N 0.000 10.0 2 -O38 const_26 C N N1 C3 180.000 10.0 2 +O38 sp2_sp3_1 C1 N C H5 150.000 20.0 6 +O38 const_0 C21 C20 C7 N2 180.000 0.0 1 +O38 const_1 C5 C6 C7 N2 180.000 0.0 1 +O38 sp2_sp2_1 C6 C7 N2 C8 180.000 5.0 2 +O38 const_2 C4 C5 C6 C7 0.000 0.0 1 +O38 sp2_sp2_2 N5 C8 N2 C7 0.000 5.0 2 +O38 const_3 N2 C8 N5 C13 180.000 0.0 1 +O38 const_4 N2 C8 C9 C10 180.000 0.0 1 +O38 const_5 N4 C13 N5 C8 180.000 0.0 1 +O38 const_6 C12 C11 C13 N4 0.000 0.0 1 +O38 sp2_sp2_3 C11 C13 N4 C14 180.000 5.0 2 +O38 const_7 C9 C10 C11 C12 180.000 0.0 1 +O38 const_8 C11 C10 C9 C8 0.000 0.0 1 +O38 sp2_sp3_2 C13 N4 C14 C15 120.000 20.0 6 +O38 sp3_sp3_1 N4 C14 C19 C18 60.000 10.0 3 +O38 sp3_sp3_2 N4 C14 C15 C16 180.000 10.0 3 +O38 sp3_sp3_3 C17 C18 C19 C14 60.000 10.0 3 +O38 sp3_sp3_4 C16 C17 C18 C19 -60.000 10.0 3 +O38 sp3_sp3_5 C15 C16 C17 C18 60.000 10.0 3 +O38 sp2_sp3_3 C23 C22 O C21 180.000 20.0 3 +O38 sp3_sp3_6 C14 C15 C16 C17 -60.000 10.0 3 +O38 sp2_sp2_4 C20 C21 O C22 180.000 5.0 2 +O38 const_9 C7 C20 C21 O 180.000 0.0 1 +O38 const_10 O C21 C4 C5 180.000 0.0 1 +O38 const_11 C21 C4 C5 C6 0.000 0.0 1 +O38 sp2_sp2_5 C1 C2 C4 C5 180.000 5.0 2 +O38 const_12 N C1 C2 C4 180.000 0.0 1 +O38 const_13 C4 C2 C3 N1 180.000 0.0 1 +O38 const_14 C2 C1 N C 180.000 0.0 1 +O38 const_15 C2 C3 N1 N 0.000 0.0 1 +O38 const_16 C N N1 C3 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -310,71 +373,103 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -O38 chir_1 C14 N4 C15 C19 both +O38 chir_1 C14 N4 C15 C19 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -O38 plan-1 C 0.020 -O38 plan-1 C1 0.020 -O38 plan-1 C2 0.020 -O38 plan-1 C3 0.020 -O38 plan-1 C4 0.020 -O38 plan-1 H3 0.020 -O38 plan-1 H4 0.020 -O38 plan-1 N 0.020 -O38 plan-1 N1 0.020 -O38 plan-2 C2 0.020 -O38 plan-2 C20 0.020 -O38 plan-2 C21 0.020 -O38 plan-2 C4 0.020 -O38 plan-2 C5 0.020 -O38 plan-2 C6 0.020 -O38 plan-2 C7 0.020 -O38 plan-2 H10 0.020 -O38 plan-2 H8 0.020 -O38 plan-2 H9 0.020 -O38 plan-2 N2 0.020 -O38 plan-2 O 0.020 -O38 plan-3 C10 0.020 -O38 plan-3 C11 0.020 -O38 plan-3 C12 0.020 -O38 plan-3 C13 0.020 -O38 plan-3 C8 0.020 -O38 plan-3 C9 0.020 -O38 plan-3 H12 0.020 -O38 plan-3 H13 0.020 -O38 plan-3 N2 0.020 -O38 plan-3 N4 0.020 -O38 plan-3 N5 0.020 -O38 plan-4 C7 0.020 -O38 plan-4 C8 0.020 -O38 plan-4 H11 0.020 -O38 plan-4 N2 0.020 -O38 plan-5 C13 0.020 -O38 plan-5 C14 0.020 -O38 plan-5 H14 0.020 -O38 plan-5 N4 0.020 +O38 plan-1 C 0.020 +O38 plan-1 C1 0.020 +O38 plan-1 C2 0.020 +O38 plan-1 C3 0.020 +O38 plan-1 C4 0.020 +O38 plan-1 H3 0.020 +O38 plan-1 H4 0.020 +O38 plan-1 N 0.020 +O38 plan-1 N1 0.020 +O38 plan-2 C2 0.020 +O38 plan-2 C20 0.020 +O38 plan-2 C21 0.020 +O38 plan-2 C4 0.020 +O38 plan-2 C5 0.020 +O38 plan-2 C6 0.020 +O38 plan-2 C7 0.020 +O38 plan-2 H10 0.020 +O38 plan-2 H8 0.020 +O38 plan-2 H9 0.020 +O38 plan-2 N2 0.020 +O38 plan-2 O 0.020 +O38 plan-3 C10 0.020 +O38 plan-3 C11 0.020 +O38 plan-3 C12 0.020 +O38 plan-3 C13 0.020 +O38 plan-3 C8 0.020 +O38 plan-3 C9 0.020 +O38 plan-3 H12 0.020 +O38 plan-3 H13 0.020 +O38 plan-3 N2 0.020 +O38 plan-3 N4 0.020 +O38 plan-3 N5 0.020 +O38 plan-4 C7 0.020 +O38 plan-4 C8 0.020 +O38 plan-4 H11 0.020 +O38 plan-4 N2 0.020 +O38 plan-5 C13 0.020 +O38 plan-5 C14 0.020 +O38 plan-5 H14 0.020 +O38 plan-5 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +O38 ring-1 C2 YES +O38 ring-1 C1 YES +O38 ring-1 C3 YES +O38 ring-1 N1 YES +O38 ring-1 N YES +O38 ring-2 C21 YES +O38 ring-2 C4 YES +O38 ring-2 C20 YES +O38 ring-2 C7 YES +O38 ring-2 C6 YES +O38 ring-2 C5 YES +O38 ring-3 C8 YES +O38 ring-3 N5 YES +O38 ring-3 C13 YES +O38 ring-3 C11 YES +O38 ring-3 C10 YES +O38 ring-3 C9 YES +O38 ring-4 C14 NO +O38 ring-4 C19 NO +O38 ring-4 C18 NO +O38 ring-4 C17 NO +O38 ring-4 C16 NO +O38 ring-4 C15 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -O38 SMILES ACDLabs 12.01 N#Cc2ccc(nc2NC1CCCCC1)Nc4cc(OCC#N)c(c3cn(nc3)C)cc4 -O38 InChI InChI 1.03 InChI=1S/C24H25N7O/c1-31-16-18(15-27-31)21-9-8-20(13-22(21)32-12-11-25)28-23-10-7-17(14-26)24(30-23)29-19-5-3-2-4-6-19/h7-10,13,15-16,19H,2-6,12H2,1H3,(H2,28,29,30) -O38 InChIKey InChI 1.03 OVHGMKGIRAADEL-UHFFFAOYSA-N -O38 SMILES_CANONICAL CACTVS 3.385 Cn1cc(cn1)c2ccc(Nc3ccc(C#N)c(NC4CCCCC4)n3)cc2OCC#N -O38 SMILES CACTVS 3.385 Cn1cc(cn1)c2ccc(Nc3ccc(C#N)c(NC4CCCCC4)n3)cc2OCC#N -O38 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 Cn1cc(cn1)c2ccc(cc2OCC#N)Nc3ccc(c(n3)NC4CCCCC4)C#N -O38 SMILES "OpenEye OEToolkits" 1.7.6 Cn1cc(cn1)c2ccc(cc2OCC#N)Nc3ccc(c(n3)NC4CCCCC4)C#N +O38 SMILES ACDLabs 12.01 "N#Cc2ccc(nc2NC1CCCCC1)Nc4cc(OCC#N)c(c3cn(nc3)C)cc4" +O38 InChI InChI 1.03 "InChI=1S/C24H25N7O/c1-31-16-18(15-27-31)21-9-8-20(13-22(21)32-12-11-25)28-23-10-7-17(14-26)24(30-23)29-19-5-3-2-4-6-19/h7-10,13,15-16,19H,2-6,12H2,1H3,(H2,28,29,30)" +O38 InChIKey InChI 1.03 OVHGMKGIRAADEL-UHFFFAOYSA-N +O38 SMILES_CANONICAL CACTVS 3.385 "Cn1cc(cn1)c2ccc(Nc3ccc(C#N)c(NC4CCCCC4)n3)cc2OCC#N" +O38 SMILES CACTVS 3.385 "Cn1cc(cn1)c2ccc(Nc3ccc(C#N)c(NC4CCCCC4)n3)cc2OCC#N" +O38 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cn1cc(cn1)c2ccc(cc2OCC#N)Nc3ccc(c(n3)NC4CCCCC4)C#N" +O38 SMILES "OpenEye OEToolkits" 1.7.6 "Cn1cc(cn1)c2ccc(cc2OCC#N)Nc3ccc(c(n3)NC4CCCCC4)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -O38 acedrg 243 "dictionary generator" -O38 acedrg_database 11 "data source" -O38 rdkit 2017.03.2 "Chemoinformatics tool" -O38 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +O38 acedrg 326 "dictionary generator" +O38 acedrg_database 12 "data source" +O38 rdkit 2023.03.3 "Chemoinformatics tool" +O38 servalcat 0.4.120 'optimization tool' diff --git a/o/O44.cif b/o/O44.cif index 0962b60f0..9fefbebb9 100644 --- a/o/O44.cif +++ b/o/O44.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,163 +7,235 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -O44 O44 "4-[(4-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]-6-[(prop-2-yn-1-yl)carbamoyl]pyrimidin-2-yl}piperazin-1-yl)methyl]benzene-1-sulfonyl fluoride" NON-POLYMER 65 38 . -# +O44 O44 "4-[(4-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]-6-[(prop-2-yn-1-yl)carbamoyl]pyrimidin-2-yl}piperazin-1-yl)methyl]benzene-1-sulfonyl fluoride" NON-POLYMER 65 38 . + data_comp_O44 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -O44 OBJ O O 0 -2.747 -9.019 -6.712 -O44 SBH S S3 0 -2.603 -10.106 -7.649 -O44 OBI O O 0 -3.472 -11.226 -7.382 -O44 CBE C CR6 0 -0.941 -10.679 -7.562 -O44 CBD C CR16 0 -0.477 -11.285 -6.403 -O44 CBC C CR16 0 0.833 -11.733 -6.343 -O44 CBF C CR16 0 -0.099 -10.523 -8.654 -O44 CBG C CR16 0 1.209 -10.976 -8.579 -O44 CBB C CR6 0 1.690 -11.584 -7.426 -O44 CBA C CH2 0 3.116 -12.077 -7.352 -O44 NAX N NT 0 3.950 -11.370 -6.370 -O44 CAY C CH2 0 5.208 -12.095 -6.149 -O44 CAZ C CH2 0 6.102 -11.388 -5.162 -O44 CAW C CH2 0 4.222 -9.988 -6.784 -O44 CAV C CH2 0 5.085 -9.274 -5.776 -O44 NAA N NR6 0 6.332 -10.014 -5.599 -O44 C2 C CR6 0 7.552 -9.506 -5.869 -O44 N3 N NRD6 0 7.733 -8.880 -7.054 -O44 N1 N NRD6 0 8.538 -9.657 -4.951 -O44 C6 C CR6 0 9.753 -9.157 -5.234 -O44 CAQ C C 0 10.850 -9.327 -4.207 -O44 NAR N NH1 0 10.782 -10.443 -3.472 -O44 CAS C CH2 0 11.976 -11.171 -3.045 -O44 CAT C CSP 0 12.544 -10.607 -1.816 -O44 CBL C CSP 0 12.989 -10.156 -0.823 -O44 OAU O O 0 11.727 -8.473 -4.076 -O44 C5 C CR16 0 10.001 -8.494 -6.430 -O44 C4 C CR6 0 8.944 -8.370 -7.333 -O44 NAH N NH1 0 9.079 -7.723 -8.570 -O44 CAI C CR5 0 8.085 -7.073 -9.314 -O44 CAJ C CR15 0 6.940 -7.607 -9.866 -O44 NAP N NR5 0 8.081 -5.768 -9.618 -O44 NAO N NRD5 0 6.971 -5.472 -10.343 -O44 CAK C CR5 0 6.280 -6.619 -10.487 -O44 CAL C CH1 0 5.010 -6.670 -11.221 -O44 CAN C CH2 0 3.822 -7.318 -10.582 -O44 CAM C CH2 0 4.487 -7.982 -11.719 -O44 F1 F F 0 -3.050 -9.542 -9.026 -O44 H3 H H 0 -1.048 -11.390 -5.664 -O44 H4 H H 0 1.145 -12.144 -5.554 -O44 H5 H H 0 -0.413 -10.113 -9.439 -O44 H6 H H 0 1.777 -10.868 -9.323 -O44 H7 H H 0 3.532 -11.992 -8.238 -O44 H8 H H 0 3.101 -13.033 -7.126 -O44 H10 H H 0 5.011 -12.992 -5.814 -O44 H11 H H 0 5.680 -12.188 -7.001 -O44 H12 H H 0 6.946 -11.863 -5.093 -O44 H13 H H 0 5.683 -11.386 -4.287 -O44 H14 H H 0 3.381 -9.500 -6.885 -O44 H15 H H 0 4.675 -9.992 -7.651 -O44 H16 H H 0 4.616 -9.217 -4.929 -O44 H17 H H 0 5.269 -8.371 -6.082 -O44 H18 H H 0 10.006 -10.748 -3.233 -O44 H19 H H 0 12.655 -11.139 -3.764 -O44 H20 H H 0 11.740 -12.119 -2.891 -O44 H21 H H 0 13.321 -9.746 -0.032 -O44 H22 H H 0 10.853 -8.142 -6.622 -O44 H23 H H 0 9.893 -7.731 -8.916 -O44 H24 H H 0 6.668 -8.507 -9.816 -O44 H25 H H 0 8.683 -5.162 -9.403 -O44 H26 H H 0 4.821 -5.890 -11.786 -O44 H27 H H 0 3.944 -7.715 -9.683 -O44 H28 H H 0 2.934 -6.910 -10.743 -O44 H29 H H 0 5.018 -8.795 -11.530 -O44 H30 H H 0 4.013 -7.987 -12.588 +O44 OBJ O1 O O 0 -2.627 -8.997 -6.121 +O44 SBH S1 S S3 0 -2.669 -10.163 -6.939 +O44 OBI O2 O O 0 -3.562 -11.162 -6.455 +O44 CBE C1 C CR6 0 -1.055 -10.862 -6.932 +O44 CBD C2 C CR16 0 -0.401 -11.072 -5.731 +O44 CBC C3 C CR16 0 0.867 -11.622 -5.732 +O44 CBF C4 C CR16 0 -0.448 -11.200 -8.129 +O44 CBG C5 C CR16 0 0.821 -11.749 -8.119 +O44 CBB C6 C CR6 0 1.494 -11.974 -6.922 +O44 CBA C7 C CH2 0 2.884 -12.564 -6.905 +O44 NAX N1 N N30 0 3.930 -11.621 -6.437 +O44 CAY C8 C CH2 0 5.175 -12.295 -6.025 +O44 CAZ C9 C CH2 0 6.134 -11.314 -5.382 +O44 CAW C10 C CH2 0 4.246 -10.567 -7.418 +O44 CAV C11 C CH2 0 5.138 -9.520 -6.790 +O44 NAA N2 N NH0 0 6.350 -10.104 -6.193 +O44 C2 C12 C CR6 0 7.588 -9.480 -6.295 +O44 N3 N3 N N20 0 7.697 -8.372 -7.055 +O44 N1 N4 N N20 0 8.638 -9.973 -5.606 +O44 C6 C13 C CR6 0 9.829 -9.361 -5.696 +O44 CAQ C14 C C 0 10.991 -9.946 -4.923 +O44 NAR N5 N NH1 0 10.703 -11.025 -4.166 +O44 CAS C15 C CH2 0 11.692 -11.772 -3.396 +O44 CAT C16 C CSP 0 12.160 -11.024 -2.230 +O44 CBL C17 C CSP 0 12.541 -10.423 -1.294 +O44 OAU O3 O O 0 12.121 -9.455 -5.017 +O44 C5 C18 C CR16 0 9.987 -8.224 -6.467 +O44 C4 C19 C CR6 0 8.873 -7.739 -7.143 +O44 NAH N6 N NH1 0 8.945 -6.590 -7.960 +O44 CAI C20 C CR5 0 8.059 -6.108 -8.900 +O44 CAJ C21 C CR15 0 7.011 -6.765 -9.585 +O44 NAP N7 N NH1 0 8.106 -4.866 -9.430 +O44 NAO N8 N N20 0 7.114 -4.708 -10.360 +O44 CAK C22 C CR5 0 6.447 -5.872 -10.455 +O44 CAL C23 C CH1 0 5.323 -6.019 -11.391 +O44 CAN C24 C CH2 0 4.184 -6.933 -11.076 +O44 CAM C25 C CH2 0 5.131 -7.296 -12.141 +O44 F1 F1 F F 0 -3.137 -9.742 -8.349 +O44 H3 H3 H H 0 -0.815 -10.842 -4.923 +O44 H4 H4 H H 0 1.311 -11.763 -4.910 +O44 H5 H5 H H 0 -0.894 -11.057 -8.940 +O44 H6 H6 H H 0 1.232 -11.978 -8.938 +O44 H7 H7 H H 0 3.118 -12.899 -7.800 +O44 H8 H8 H H 0 2.874 -13.351 -6.316 +O44 H10 H10 H H 0 5.609 -12.713 -6.804 +O44 H11 H11 H H 0 4.970 -13.005 -5.376 +O44 H12 H12 H H 0 5.781 -11.053 -4.511 +O44 H13 H13 H H 0 6.982 -11.769 -5.231 +O44 H14 H14 H H 0 4.696 -10.955 -8.203 +O44 H15 H15 H H 0 3.419 -10.132 -7.727 +O44 H16 H16 H H 0 4.637 -9.049 -6.100 +O44 H17 H17 H H 0 5.378 -8.871 -7.476 +O44 H18 H18 H H 0 9.876 -11.289 -4.135 +O44 H19 H19 H H 0 12.458 -11.980 -3.973 +O44 H20 H20 H H 0 11.294 -12.617 -3.096 +O44 H21 H21 H H 0 12.850 -9.935 -0.535 +O44 H22 H22 H H 0 10.821 -7.790 -6.530 +O44 H23 H23 H H 0 9.660 -6.107 -7.849 +O44 H24 H24 H H 0 6.728 -7.652 -9.458 +O44 H25 H25 H H 0 8.655 -4.215 -9.207 +O44 H26 H26 H H 0 5.081 -5.200 -11.886 +O44 H27 H27 H H 0 4.227 -7.442 -10.239 +O44 H28 H28 H H 0 3.284 -6.649 -11.347 +O44 H29 H29 H H 0 5.758 -8.029 -11.959 +O44 H30 H30 H H 0 4.816 -7.236 -13.068 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +O44 OBJ O(SC[6a]FO) +O44 SBH S(C[6a]C[6a]2)(F)(O)2 +O44 OBI O(SC[6a]FO) +O44 CBE C[6a](C[6a]C[6a]H)2(SFOO){1|C<3>,2|H<1>} +O44 CBD C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +O44 CBC C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +O44 CBF C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +O44 CBG C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +O44 CBB C[6a](C[6a]C[6a]H)2(CN[6]HH){1|C<3>,2|H<1>} +O44 CBA C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +O44 NAX N[6](C[6]C[6]HH)2(CC[6a]HH){1|N<3>,4|H<1>} +O44 CAY C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +O44 CAZ C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>,2|N<2>} +O44 CAW C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +O44 CAV C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>,2|N<2>} +O44 NAA N[6](C[6a]N[6a]2)(C[6]C[6]HH)2{1|N<3>,2|C<3>,4|H<1>} +O44 C2 C[6a](N[6a]C[6a])2(N[6]C[6]2){1|N<3>,2|C<3>,2|C<4>,4|H<1>} +O44 N3 N[6a](C[6a]N[6a]N[6])(C[6a]C[6a]N){1|C<3>,1|H<1>,2|C<4>} +O44 N1 N[6a](C[6a]N[6a]N[6])(C[6a]C[6a]C){1|C<3>,1|H<1>,2|C<4>} +O44 C6 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNO){1|N<2>,2|N<3>} +O44 CAQ C(C[6a]C[6a]N[6a])(NCH)(O) +O44 NAR N(CC[6a]O)(CCHH)(H) +O44 CAS C(NCH)(CC)(H)2 +O44 CAT C(CHHN)(CH) +O44 CBL C(CC)(H) +O44 OAU O(CC[6a]N) +O44 C5 C[6a](C[6a]N[6a]C)(C[6a]N[6a]N)(H){1|C<3>} +O44 C4 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[5a]H){1|C<3>,1|N<2>,1|N<3>} +O44 NAH N(C[5a]C[5a]N[5a])(C[6a]C[6a]N[6a])(H) +O44 CAI C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(NC[6a]H){1|C<4>} +O44 CAJ C[5a](C[5a]N[5a]C[3])(C[5a]N[5a]N)(H){2|C<4>,2|H<1>} +O44 NAP N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +O44 NAO N[5a](C[5a]C[5a]C[3])(N[5a]C[5a]H){1|N<3>,2|C<4>,2|H<1>} +O44 CAK C[5a](C[5a]C[5a]H)(C[3]C[3]2H)(N[5a]N[5a]){1|N<3>,5|H<1>} +O44 CAL C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H){1|C<3>,1|H<1>,1|N<3>} +O44 CAN C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>} +O44 CAM C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>} +O44 F1 F(SC[6a]OO) +O44 H3 H(C[6a]C[6a]2) +O44 H4 H(C[6a]C[6a]2) +O44 H5 H(C[6a]C[6a]2) +O44 H6 H(C[6a]C[6a]2) +O44 H7 H(CC[6a]N[6]H) +O44 H8 H(CC[6a]N[6]H) +O44 H10 H(C[6]C[6]N[6]H) +O44 H11 H(C[6]C[6]N[6]H) +O44 H12 H(C[6]C[6]N[6]H) +O44 H13 H(C[6]C[6]N[6]H) +O44 H14 H(C[6]C[6]N[6]H) +O44 H15 H(C[6]C[6]N[6]H) +O44 H16 H(C[6]C[6]N[6]H) +O44 H17 H(C[6]C[6]N[6]H) +O44 H18 H(NCC) +O44 H19 H(CCHN) +O44 H20 H(CCHN) +O44 H21 H(CC) +O44 H22 H(C[6a]C[6a]2) +O44 H23 H(NC[5a]C[6a]) +O44 H24 H(C[5a]C[5a]2) +O44 H25 H(N[5a]C[5a]N[5a]) +O44 H26 H(C[3]C[5a]C[3]2) +O44 H27 H(C[3]C[3]2H) +O44 H28 H(C[3]C[3]2H) +O44 H29 H(C[3]C[3]2H) +O44 H30 H(C[3]C[3]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -O44 CAL CAM SINGLE n 1.497 0.0142 1.497 0.0142 -O44 CAN CAM SINGLE n 1.475 0.0140 1.475 0.0140 -O44 CAK CAL SINGLE n 1.467 0.0100 1.467 0.0100 -O44 CAL CAN SINGLE n 1.497 0.0142 1.497 0.0142 -O44 NAO CAK DOUBLE y 1.343 0.0200 1.343 0.0200 -O44 NAP NAO SINGLE y 1.358 0.0125 1.358 0.0125 -O44 CAJ CAK SINGLE y 1.339 0.0107 1.339 0.0107 -O44 CAI NAP SINGLE y 1.342 0.0116 1.342 0.0116 -O44 CAI CAJ DOUBLE y 1.377 0.0200 1.377 0.0200 -O44 SBH OBI DOUBLE n 1.441 0.0192 1.441 0.0192 -O44 OBJ SBH DOUBLE n 1.441 0.0192 1.441 0.0192 -O44 SBH CBE SINGLE n 1.760 0.0100 1.760 0.0100 -O44 NAH CAI SINGLE n 1.397 0.0143 1.397 0.0143 -O44 CBE CBF DOUBLE y 1.385 0.0100 1.385 0.0100 -O44 CBF CBG SINGLE y 1.382 0.0100 1.382 0.0100 -O44 CBE CBD SINGLE y 1.385 0.0100 1.385 0.0100 -O44 C4 NAH SINGLE n 1.395 0.0178 1.395 0.0178 -O44 CBG CBB DOUBLE y 1.385 0.0100 1.385 0.0100 -O44 N3 C4 DOUBLE y 1.338 0.0104 1.338 0.0104 -O44 C5 C4 SINGLE y 1.389 0.0125 1.389 0.0125 -O44 C2 N3 SINGLE y 1.348 0.0110 1.348 0.0110 -O44 CBD CBC DOUBLE y 1.382 0.0100 1.382 0.0100 -O44 CAW CAV SINGLE n 1.506 0.0100 1.506 0.0100 -O44 NAX CAW SINGLE n 1.462 0.0100 1.462 0.0100 -O44 C6 C5 DOUBLE y 1.385 0.0100 1.385 0.0100 -O44 CBC CBB SINGLE y 1.385 0.0100 1.385 0.0100 -O44 CBB CBA SINGLE n 1.509 0.0100 1.509 0.0100 -O44 CAV NAA SINGLE n 1.459 0.0100 1.459 0.0100 -O44 NAA C2 SINGLE n 1.346 0.0100 1.346 0.0100 -O44 C2 N1 DOUBLE y 1.350 0.0125 1.350 0.0125 -O44 CBA NAX SINGLE n 1.465 0.0100 1.465 0.0100 -O44 N1 C6 SINGLE y 1.339 0.0100 1.339 0.0100 -O44 C6 CAQ SINGLE n 1.508 0.0133 1.508 0.0133 -O44 CAZ NAA SINGLE n 1.459 0.0100 1.459 0.0100 -O44 CAQ OAU DOUBLE n 1.230 0.0114 1.230 0.0114 -O44 NAX CAY SINGLE n 1.462 0.0100 1.462 0.0100 -O44 CAY CAZ SINGLE n 1.506 0.0100 1.506 0.0100 -O44 CAQ NAR SINGLE n 1.335 0.0102 1.335 0.0102 -O44 NAR CAS SINGLE n 1.461 0.0100 1.461 0.0100 -O44 CAS CAT SINGLE n 1.466 0.0100 1.466 0.0100 -O44 CAT CBL TRIPLE n 1.178 0.0107 1.178 0.0107 -O44 SBH F1 SINGLE n 1.552 0.0200 1.552 0.0200 -O44 CBD H3 SINGLE n 1.082 0.0130 0.940 0.0163 -O44 CBC H4 SINGLE n 1.082 0.0130 0.943 0.0173 -O44 CBF H5 SINGLE n 1.082 0.0130 0.940 0.0163 -O44 CBG H6 SINGLE n 1.082 0.0130 0.943 0.0173 -O44 CBA H7 SINGLE n 1.089 0.0100 0.982 0.0103 -O44 CBA H8 SINGLE n 1.089 0.0100 0.982 0.0103 -O44 CAY H10 SINGLE n 1.089 0.0100 0.978 0.0109 -O44 CAY H11 SINGLE n 1.089 0.0100 0.978 0.0109 -O44 CAZ H12 SINGLE n 1.089 0.0100 0.970 0.0100 -O44 CAZ H13 SINGLE n 1.089 0.0100 0.970 0.0100 -O44 CAW H14 SINGLE n 1.089 0.0100 0.978 0.0109 -O44 CAW H15 SINGLE n 1.089 0.0100 0.978 0.0109 -O44 CAV H16 SINGLE n 1.089 0.0100 0.970 0.0100 -O44 CAV H17 SINGLE n 1.089 0.0100 0.970 0.0100 -O44 NAR H18 SINGLE n 1.016 0.0100 0.867 0.0200 -O44 CAS H19 SINGLE n 1.089 0.0100 0.989 0.0100 -O44 CAS H20 SINGLE n 1.089 0.0100 0.989 0.0100 -O44 CBL H21 SINGLE n 1.048 0.0100 0.950 0.0200 -O44 C5 H22 SINGLE n 1.082 0.0130 0.942 0.0177 -O44 NAH H23 SINGLE n 1.016 0.0100 0.884 0.0200 -O44 CAJ H24 SINGLE n 1.082 0.0130 0.942 0.0153 -O44 NAP H25 SINGLE n 1.016 0.0100 0.881 0.0200 -O44 CAL H26 SINGLE n 1.089 0.0100 0.981 0.0200 -O44 CAN H27 SINGLE n 1.089 0.0100 0.990 0.0100 -O44 CAN H28 SINGLE n 1.089 0.0100 0.990 0.0100 -O44 CAM H29 SINGLE n 1.089 0.0100 0.990 0.0100 -O44 CAM H30 SINGLE n 1.089 0.0100 0.990 0.0100 +O44 CAL CAM SINGLE n 1.490 0.0175 1.490 0.0175 +O44 CAN CAM SINGLE n 1.470 0.0157 1.470 0.0157 +O44 CAK CAL SINGLE n 1.467 0.0100 1.467 0.0100 +O44 CAL CAN SINGLE n 1.490 0.0175 1.490 0.0175 +O44 NAO CAK DOUBLE y 1.340 0.0200 1.340 0.0200 +O44 NAP NAO SINGLE y 1.368 0.0197 1.368 0.0197 +O44 CAJ CAK SINGLE y 1.359 0.0200 1.359 0.0200 +O44 CAI NAP SINGLE y 1.352 0.0100 1.352 0.0100 +O44 CAI CAJ DOUBLE y 1.411 0.0200 1.411 0.0200 +O44 SBH OBI DOUBLE n 1.421 0.0190 1.421 0.0190 +O44 OBJ SBH DOUBLE n 1.421 0.0190 1.421 0.0190 +O44 SBH CBE SINGLE n 1.759 0.0100 1.759 0.0100 +O44 NAH CAI SINGLE n 1.363 0.0200 1.363 0.0200 +O44 CBE CBF DOUBLE y 1.384 0.0100 1.384 0.0100 +O44 CBF CBG SINGLE y 1.382 0.0100 1.382 0.0100 +O44 CBE CBD SINGLE y 1.384 0.0100 1.384 0.0100 +O44 C4 NAH SINGLE n 1.395 0.0168 1.395 0.0168 +O44 CBG CBB DOUBLE y 1.390 0.0115 1.390 0.0115 +O44 N3 C4 DOUBLE y 1.339 0.0107 1.339 0.0107 +O44 C5 C4 SINGLE y 1.391 0.0135 1.391 0.0135 +O44 C2 N3 SINGLE y 1.345 0.0100 1.345 0.0100 +O44 CBD CBC DOUBLE y 1.382 0.0100 1.382 0.0100 +O44 CAW CAV SINGLE n 1.509 0.0100 1.509 0.0100 +O44 NAX CAW SINGLE n 1.462 0.0100 1.462 0.0100 +O44 C6 C5 DOUBLE y 1.381 0.0130 1.381 0.0130 +O44 CBC CBB SINGLE y 1.390 0.0115 1.390 0.0115 +O44 CBB CBA SINGLE n 1.506 0.0100 1.506 0.0100 +O44 CAV NAA SINGLE n 1.458 0.0100 1.458 0.0100 +O44 NAA C2 SINGLE n 1.353 0.0154 1.353 0.0154 +O44 C2 N1 DOUBLE y 1.345 0.0100 1.345 0.0100 +O44 CBA NAX SINGLE n 1.469 0.0100 1.469 0.0100 +O44 N1 C6 SINGLE y 1.339 0.0100 1.339 0.0100 +O44 C6 CAQ SINGLE n 1.506 0.0100 1.506 0.0100 +O44 CAZ NAA SINGLE n 1.458 0.0100 1.458 0.0100 +O44 CAQ OAU DOUBLE n 1.230 0.0143 1.230 0.0143 +O44 NAX CAY SINGLE n 1.462 0.0100 1.462 0.0100 +O44 CAY CAZ SINGLE n 1.509 0.0100 1.509 0.0100 +O44 CAQ NAR SINGLE n 1.338 0.0132 1.338 0.0132 +O44 NAR CAS SINGLE n 1.457 0.0100 1.457 0.0100 +O44 CAS CAT SINGLE n 1.462 0.0100 1.462 0.0100 +O44 CAT CBL TRIPLE n 1.176 0.0105 1.176 0.0105 +O44 SBH F1 SINGLE n 1.540 0.0200 1.540 0.0200 +O44 CBD H3 SINGLE n 1.085 0.0150 0.937 0.0168 +O44 CBC H4 SINGLE n 1.085 0.0150 0.944 0.0143 +O44 CBF H5 SINGLE n 1.085 0.0150 0.937 0.0168 +O44 CBG H6 SINGLE n 1.085 0.0150 0.944 0.0143 +O44 CBA H7 SINGLE n 1.092 0.0100 0.982 0.0141 +O44 CBA H8 SINGLE n 1.092 0.0100 0.982 0.0141 +O44 CAY H10 SINGLE n 1.092 0.0100 0.983 0.0115 +O44 CAY H11 SINGLE n 1.092 0.0100 0.983 0.0115 +O44 CAZ H12 SINGLE n 1.092 0.0100 0.975 0.0100 +O44 CAZ H13 SINGLE n 1.092 0.0100 0.975 0.0100 +O44 CAW H14 SINGLE n 1.092 0.0100 0.983 0.0115 +O44 CAW H15 SINGLE n 1.092 0.0100 0.983 0.0115 +O44 CAV H16 SINGLE n 1.092 0.0100 0.975 0.0100 +O44 CAV H17 SINGLE n 1.092 0.0100 0.975 0.0100 +O44 NAR H18 SINGLE n 1.013 0.0120 0.867 0.0200 +O44 CAS H19 SINGLE n 1.092 0.0100 0.981 0.0140 +O44 CAS H20 SINGLE n 1.092 0.0100 0.981 0.0140 +O44 CBL H21 SINGLE n 1.044 0.0220 0.953 0.0200 +O44 C5 H22 SINGLE n 1.085 0.0150 0.943 0.0186 +O44 NAH H23 SINGLE n 1.013 0.0120 0.868 0.0200 +O44 CAJ H24 SINGLE n 1.085 0.0150 0.940 0.0147 +O44 NAP H25 SINGLE n 1.013 0.0120 0.881 0.0200 +O44 CAL H26 SINGLE n 1.092 0.0100 0.987 0.0103 +O44 CAN H27 SINGLE n 1.092 0.0100 0.981 0.0105 +O44 CAN H28 SINGLE n 1.092 0.0100 0.981 0.0105 +O44 CAM H29 SINGLE n 1.092 0.0100 0.981 0.0105 +O44 CAM H30 SINGLE n 1.092 0.0100 0.981 0.0105 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -172,128 +243,129 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -O44 OBI SBH OBJ 112.539 1.50 -O44 OBI SBH CBE 106.238 1.50 -O44 OBI SBH F1 104.400 1.50 -O44 OBJ SBH CBE 106.238 1.50 -O44 OBJ SBH F1 104.400 1.50 -O44 CBE SBH F1 109.471 3.00 -O44 SBH CBE CBF 119.779 1.50 -O44 SBH CBE CBD 119.779 1.50 -O44 CBF CBE CBD 120.442 1.50 -O44 CBE CBD CBC 119.616 1.50 -O44 CBE CBD H3 120.143 1.50 -O44 CBC CBD H3 120.241 1.50 -O44 CBD CBC CBB 120.856 1.50 -O44 CBD CBC H4 119.411 1.50 -O44 CBB CBC H4 119.734 1.50 -O44 CBE CBF CBG 119.616 1.50 -O44 CBE CBF H5 120.143 1.50 -O44 CBG CBF H5 120.241 1.50 -O44 CBF CBG CBB 120.856 1.50 -O44 CBF CBG H6 119.411 1.50 -O44 CBB CBG H6 119.734 1.50 -O44 CBG CBB CBC 118.614 1.50 -O44 CBG CBB CBA 120.694 1.50 -O44 CBC CBB CBA 120.694 1.50 -O44 CBB CBA NAX 113.287 1.50 -O44 CBB CBA H7 109.108 1.50 -O44 CBB CBA H8 109.108 1.50 -O44 NAX CBA H7 108.958 1.50 -O44 NAX CBA H8 108.958 1.50 -O44 H7 CBA H8 107.841 1.50 -O44 CAW NAX CBA 111.092 1.50 -O44 CAW NAX CAY 109.260 1.50 -O44 CBA NAX CAY 111.092 1.50 -O44 NAX CAY CAZ 110.760 1.50 -O44 NAX CAY H10 109.507 1.50 -O44 NAX CAY H11 109.507 1.50 -O44 CAZ CAY H10 109.482 1.50 -O44 CAZ CAY H11 109.482 1.50 -O44 H10 CAY H11 108.187 1.50 -O44 NAA CAZ CAY 110.133 1.50 -O44 NAA CAZ H12 109.613 1.50 -O44 NAA CAZ H13 109.613 1.50 -O44 CAY CAZ H12 109.514 1.50 -O44 CAY CAZ H13 109.514 1.50 -O44 H12 CAZ H13 108.196 1.50 -O44 CAV CAW NAX 110.760 1.50 -O44 CAV CAW H14 109.482 1.50 -O44 CAV CAW H15 109.482 1.50 -O44 NAX CAW H14 109.507 1.50 -O44 NAX CAW H15 109.507 1.50 -O44 H14 CAW H15 108.187 1.50 -O44 CAW CAV NAA 110.133 1.50 -O44 CAW CAV H16 109.514 1.50 -O44 CAW CAV H17 109.514 1.50 -O44 NAA CAV H16 109.613 1.50 -O44 NAA CAV H17 109.613 1.50 -O44 H16 CAV H17 108.196 1.50 -O44 CAV NAA C2 123.118 1.50 -O44 CAV NAA CAZ 113.764 1.54 -O44 C2 NAA CAZ 123.118 1.50 -O44 N3 C2 NAA 118.293 1.50 -O44 N3 C2 N1 123.415 1.50 -O44 NAA C2 N1 118.293 1.50 -O44 C4 N3 C2 117.937 1.50 -O44 C2 N1 C6 117.937 1.50 -O44 C5 C6 N1 121.482 1.50 -O44 C5 C6 CAQ 120.396 1.50 -O44 N1 C6 CAQ 118.121 1.50 -O44 C6 CAQ OAU 120.841 1.50 -O44 C6 CAQ NAR 115.236 1.50 -O44 OAU CAQ NAR 123.923 1.50 -O44 CAQ NAR CAS 121.251 2.98 -O44 CAQ NAR H18 119.799 1.82 -O44 CAS NAR H18 118.950 1.50 -O44 NAR CAS CAT 111.812 1.50 -O44 NAR CAS H19 109.219 1.50 -O44 NAR CAS H20 109.219 1.50 -O44 CAT CAS H19 109.381 1.50 -O44 CAT CAS H20 109.381 1.50 -O44 H19 CAS H20 107.977 1.50 -O44 CAS CAT CBL 178.786 1.50 -O44 CAT CBL H21 179.517 1.50 -O44 C4 C5 C6 117.849 1.52 -O44 C4 C5 H22 121.272 1.50 -O44 C6 C5 H22 120.879 1.50 -O44 NAH C4 N3 116.296 3.00 -O44 NAH C4 C5 122.325 2.90 -O44 N3 C4 C5 121.379 1.50 -O44 CAI NAH C4 126.835 3.00 -O44 CAI NAH H23 117.364 2.82 -O44 C4 NAH H23 115.802 2.10 -O44 NAP CAI CAJ 106.897 1.50 -O44 NAP CAI NAH 124.644 1.89 -O44 CAJ CAI NAH 128.458 3.00 -O44 CAK CAJ CAI 107.574 2.27 -O44 CAK CAJ H24 126.135 1.50 -O44 CAI CAJ H24 126.290 1.50 -O44 NAO NAP CAI 110.151 1.50 -O44 NAO NAP H25 122.407 3.00 -O44 CAI NAP H25 127.442 3.00 -O44 CAK NAO NAP 106.856 1.58 -O44 CAL CAK NAO 122.386 3.00 -O44 CAL CAK CAJ 129.093 3.00 -O44 NAO CAK CAJ 108.521 2.56 -O44 CAM CAL CAK 119.304 1.50 -O44 CAM CAL CAN 59.041 1.50 -O44 CAM CAL H26 115.981 1.50 -O44 CAK CAL CAN 119.304 1.50 -O44 CAK CAL H26 115.352 1.50 -O44 CAN CAL H26 115.981 1.50 -O44 CAM CAN CAL 60.447 1.50 -O44 CAM CAN H27 117.770 1.50 -O44 CAM CAN H28 117.770 1.50 -O44 CAL CAN H27 117.721 1.50 -O44 CAL CAN H28 117.721 1.50 -O44 H27 CAN H28 115.244 1.51 -O44 CAL CAM CAN 60.447 1.50 -O44 CAL CAM H29 117.721 1.50 -O44 CAL CAM H30 117.721 1.50 -O44 CAN CAM H29 117.770 1.50 -O44 CAN CAM H30 117.770 1.50 -O44 H29 CAM H30 115.244 1.51 +O44 OBI SBH OBJ 112.596 2.06 +O44 OBI SBH CBE 106.213 1.50 +O44 OBI SBH F1 106.178 3.00 +O44 OBJ SBH CBE 106.213 1.50 +O44 OBJ SBH F1 106.178 3.00 +O44 CBE SBH F1 109.471 3.00 +O44 SBH CBE CBF 119.762 1.84 +O44 SBH CBE CBD 119.762 1.84 +O44 CBF CBE CBD 120.476 1.50 +O44 CBE CBD CBC 119.578 1.50 +O44 CBE CBD H3 120.160 1.50 +O44 CBC CBD H3 120.261 1.50 +O44 CBD CBC CBB 120.834 1.50 +O44 CBD CBC H4 119.415 1.50 +O44 CBB CBC H4 119.751 1.50 +O44 CBE CBF CBG 119.578 1.50 +O44 CBE CBF H5 120.160 1.50 +O44 CBG CBF H5 120.261 1.50 +O44 CBF CBG CBB 120.834 1.50 +O44 CBF CBG H6 119.415 1.50 +O44 CBB CBG H6 119.751 1.50 +O44 CBG CBB CBC 118.699 1.50 +O44 CBG CBB CBA 120.651 1.61 +O44 CBC CBB CBA 120.651 1.61 +O44 CBB CBA NAX 113.381 1.82 +O44 CBB CBA H7 109.210 1.50 +O44 CBB CBA H8 109.210 1.50 +O44 NAX CBA H7 108.907 1.50 +O44 NAX CBA H8 108.907 1.50 +O44 H7 CBA H8 107.874 3.00 +O44 CAW NAX CBA 111.070 1.50 +O44 CAW NAX CAY 109.085 1.50 +O44 CBA NAX CAY 111.070 1.50 +O44 NAX CAY CAZ 110.839 1.50 +O44 NAX CAY H10 109.495 1.50 +O44 NAX CAY H11 109.495 1.50 +O44 CAZ CAY H10 109.480 1.50 +O44 CAZ CAY H11 109.480 1.50 +O44 H10 CAY H11 108.210 1.50 +O44 NAA CAZ CAY 110.357 1.50 +O44 NAA CAZ H12 109.608 1.50 +O44 NAA CAZ H13 109.608 1.50 +O44 CAY CAZ H12 109.538 1.50 +O44 CAY CAZ H13 109.538 1.50 +O44 H12 CAZ H13 108.159 1.50 +O44 CAV CAW NAX 110.839 1.50 +O44 CAV CAW H14 109.480 1.50 +O44 CAV CAW H15 109.480 1.50 +O44 NAX CAW H14 109.495 1.50 +O44 NAX CAW H15 109.495 1.50 +O44 H14 CAW H15 108.210 1.50 +O44 CAW CAV NAA 110.357 1.50 +O44 CAW CAV H16 109.538 1.50 +O44 CAW CAV H17 109.538 1.50 +O44 NAA CAV H16 109.608 1.50 +O44 NAA CAV H17 109.608 1.50 +O44 H16 CAV H17 108.159 1.50 +O44 CAV NAA C2 122.538 2.29 +O44 CAV NAA CAZ 114.925 1.50 +O44 C2 NAA CAZ 122.538 2.29 +O44 N3 C2 NAA 118.157 1.50 +O44 N3 C2 N1 123.687 2.44 +O44 NAA C2 N1 118.157 1.50 +O44 C4 N3 C2 117.840 1.50 +O44 C2 N1 C6 117.840 1.50 +O44 C5 C6 N1 121.476 1.50 +O44 C5 C6 CAQ 120.399 1.50 +O44 N1 C6 CAQ 118.125 1.50 +O44 C6 CAQ OAU 120.813 1.50 +O44 C6 CAQ NAR 115.218 1.50 +O44 OAU CAQ NAR 123.969 1.50 +O44 CAQ NAR CAS 121.332 3.00 +O44 CAQ NAR H18 119.612 3.00 +O44 CAS NAR H18 119.056 1.50 +O44 NAR CAS CAT 111.862 1.50 +O44 NAR CAS H19 109.131 1.50 +O44 NAR CAS H20 109.131 1.50 +O44 CAT CAS H19 109.087 1.50 +O44 CAT CAS H20 109.087 1.50 +O44 H19 CAS H20 108.247 1.97 +O44 CAS CAT CBL 180.000 3.00 +O44 CAT CBL H21 180.000 3.00 +O44 C4 C5 C6 117.913 1.66 +O44 C4 C5 H22 121.222 1.50 +O44 C6 C5 H22 120.865 1.50 +O44 NAH C4 N3 116.178 3.00 +O44 NAH C4 C5 122.579 3.00 +O44 N3 C4 C5 121.242 1.50 +O44 CAI NAH C4 124.547 3.00 +O44 CAI NAH H23 118.802 3.00 +O44 C4 NAH H23 116.651 3.00 +O44 NAP CAI CAJ 106.674 1.50 +O44 NAP CAI NAH 125.180 1.50 +O44 CAJ CAI NAH 128.146 3.00 +O44 CAK CAJ CAI 107.645 3.00 +O44 CAK CAJ H24 125.759 2.10 +O44 CAI CAJ H24 126.596 1.50 +O44 NAO NAP CAI 110.700 1.50 +O44 NAO NAP H25 122.505 3.00 +O44 CAI NAP H25 126.796 3.00 +O44 CAK NAO NAP 106.634 3.00 +O44 CAL CAK NAO 122.488 3.00 +O44 CAL CAK CAJ 129.165 3.00 +O44 NAO CAK CAJ 108.347 3.00 +O44 CAM CAL CAK 119.742 1.50 +O44 CAM CAL CAN 59.002 1.50 +O44 CAM CAL H26 115.109 1.50 +O44 CAK CAL CAN 119.742 1.50 +O44 CAK CAL H26 114.356 3.00 +O44 CAN CAL H26 115.109 1.50 +O44 CAM CAN CAL 60.499 1.50 +O44 CAM CAN H27 117.574 1.50 +O44 CAM CAN H28 117.574 1.50 +O44 CAL CAN H27 117.725 1.50 +O44 CAL CAN H28 117.725 1.50 +O44 H27 CAN H28 115.802 3.00 +O44 CAL CAM CAN 60.499 1.50 +O44 CAL CAM H29 117.725 1.50 +O44 CAL CAM H30 117.725 1.50 +O44 CAN CAM H29 117.574 1.50 +O44 CAN CAM H30 117.574 1.50 +O44 H29 CAM H30 115.802 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -304,42 +376,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -O44 sp3_sp3_59 CAZ CAY NAX CBA -60.000 10.0 3 -O44 sp3_sp3_22 H14 CAW NAX CBA 60.000 10.0 3 -O44 sp3_sp3_36 NAX CAY CAZ H13 -60.000 10.0 3 -O44 sp2_sp3_9 CAV NAA CAZ H13 -120.000 10.0 6 -O44 sp3_sp3_27 NAA CAV CAW H15 180.000 10.0 3 -O44 sp2_sp3_6 C2 NAA CAV H17 60.000 10.0 6 -O44 sp2_sp2_12 N1 C2 NAA CAZ 180.000 5.0 2 -O44 const_sp2_sp2_2 NAA C2 N3 C4 180.000 5.0 2 -O44 sp3_sp3_53 CBB CBA NAX CAW -60.000 10.0 3 -O44 const_sp2_sp2_4 NAH C4 N3 C2 180.000 5.0 2 -O44 const_14 CAQ C6 N1 C2 180.000 10.0 2 -O44 sp3_sp3_58 CAZ CAY NAX CAW 180.000 10.0 3 -O44 const_10 C4 C5 C6 CAQ 180.000 10.0 2 -O44 sp2_sp3_23 CBD CBE SBH OBI 90.000 10.0 6 -O44 sp2_sp3_32 CAQ NAR CAS CAT 120.000 10.0 6 -O44 sp2_sp3_35 H18 NAR CAS CAT -60.000 10.0 6 -O44 other_tor_1 CAS CAT CBL H21 180.000 10.0 1 -O44 other_tor_1 N1 C2 N3 C4 180.000 10.0 1 -O44 const_sp2_sp2_7 NAH C4 C5 C6 180.000 5.0 2 -O44 sp2_sp3_26 CBG CBB CBA NAX -90.000 10.0 6 -O44 sp2_sp2_4 CAJ CAI NAH H23 180.000 5.0 2 -O44 sp2_sp3_20 CBF CBE SBH OBI -90.000 10.0 6 -O44 const_17 NAH CAI NAP NAO 180.000 10.0 2 -O44 const_24 CAI CAJ CAK CAL 180.000 10.0 2 -O44 const_19 CAK NAO NAP CAI 0.000 10.0 2 -O44 const_22 CAL CAK NAO NAP 180.000 10.0 2 -O44 sp2_sp3_16 CAJ CAK CAL CAN -30.000 10.0 6 -O44 sp3_sp3_1 CAK CAL CAM CAN 60.000 10.0 3 -O44 sp2_sp2_5 C5 C4 NAH CAI 180.000 5.0 2 -O44 const_31 CBE CBF CBG CBB 0.000 10.0 2 -O44 const_45 H4 CBC CBD CBE 180.000 10.0 2 -O44 const_43 CBB CBC CBD CBE 0.000 10.0 2 -O44 const_33 H5 CBF CBG CBB 180.000 10.0 2 -O44 const_39 CBG CBB CBC CBD 0.000 10.0 2 -O44 sp2_sp3_29 CBC CBB CBA NAX 90.000 10.0 6 -O44 sp3_sp3_56 H8 CBA NAX CAY -60.000 10.0 3 +O44 sp3_sp3_1 CAZ CAY NAX CBA -60.000 10.0 3 +O44 sp3_sp3_2 CAV CAW NAX CBA 180.000 10.0 3 +O44 sp3_sp3_3 NAX CAY CAZ NAA 60.000 10.0 3 +O44 sp2_sp3_1 CAV NAA CAZ CAY 0.000 20.0 6 +O44 sp3_sp3_4 NAA CAV CAW NAX -60.000 10.0 3 +O44 sp2_sp3_2 C2 NAA CAV CAW 180.000 20.0 6 +O44 sp2_sp2_1 N3 C2 NAA CAZ 0.000 5.0 2 +O44 const_0 NAA C2 N3 C4 180.000 0.0 1 +O44 const_1 NAA C2 N1 C6 180.000 0.0 1 +O44 const_2 NAH C4 N3 C2 180.000 0.0 1 +O44 const_3 CAQ C6 N1 C2 180.000 0.0 1 +O44 sp2_sp2_2 N1 C6 CAQ NAR 0.000 5.0 2 +O44 const_4 C4 C5 C6 CAQ 180.000 0.0 1 +O44 sp2_sp3_3 CBF CBE SBH OBJ 30.000 20.0 6 +O44 sp2_sp2_3 OAU CAQ NAR CAS 0.000 5.0 2 +O44 sp2_sp3_4 CAQ NAR CAS CAT 120.000 20.0 6 +O44 const_5 NAH C4 C5 C6 180.000 0.0 1 +O44 sp2_sp2_4 N3 C4 NAH H23 180.000 5.0 2 +O44 sp2_sp2_5 NAP CAI NAH H23 0.000 5.0 2 +O44 const_6 NAH CAI CAJ H24 0.000 0.0 1 +O44 const_7 NAH CAI NAP NAO 180.000 0.0 1 +O44 const_8 CAI CAJ CAK CAL 180.000 0.0 1 +O44 const_9 CAK NAO NAP CAI 0.000 0.0 1 +O44 const_10 CAL CAK NAO NAP 180.000 0.0 1 +O44 sp2_sp3_5 NAO CAK CAL CAM -90.000 20.0 6 +O44 sp3_sp3_5 CAK CAL CAM CAN 60.000 10.0 3 +O44 const_11 H3 CBD CBE CBF 180.000 0.0 1 +O44 const_12 SBH CBE CBF CBG 180.000 0.0 1 +O44 const_13 CBB CBC CBD CBE 0.000 0.0 1 +O44 const_14 CBA CBB CBC CBD 180.000 0.0 1 +O44 const_15 CBE CBF CBG CBB 0.000 0.0 1 +O44 const_16 CBA CBB CBG CBF 180.000 0.0 1 +O44 sp2_sp3_6 CBG CBB CBA H8 30.000 20.0 6 +O44 sp3_sp3_6 H7 CBA NAX CAY 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -348,80 +419,115 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -O44 chir_1 SBH F1 OBI OBJ both -O44 chir_2 NAX CAW CAY CBA both -O44 chir_3 CAL CAK CAM CAN both +O44 chir_1 SBH F1 OBI OBJ both +O44 chir_2 NAX CAW CAY CBA both +O44 chir_3 CAL CAK CAM CAN both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -O44 plan-1 C2 0.020 -O44 plan-1 C4 0.020 -O44 plan-1 C5 0.020 -O44 plan-1 C6 0.020 -O44 plan-1 CAQ 0.020 -O44 plan-1 H22 0.020 -O44 plan-1 N1 0.020 -O44 plan-1 N3 0.020 -O44 plan-1 NAA 0.020 -O44 plan-1 NAH 0.020 -O44 plan-2 CAI 0.020 -O44 plan-2 CAJ 0.020 -O44 plan-2 CAK 0.020 -O44 plan-2 CAL 0.020 -O44 plan-2 H24 0.020 -O44 plan-2 H25 0.020 -O44 plan-2 NAH 0.020 -O44 plan-2 NAO 0.020 -O44 plan-2 NAP 0.020 -O44 plan-3 CBA 0.020 -O44 plan-3 CBB 0.020 -O44 plan-3 CBC 0.020 -O44 plan-3 CBD 0.020 -O44 plan-3 CBE 0.020 -O44 plan-3 CBF 0.020 -O44 plan-3 CBG 0.020 -O44 plan-3 H3 0.020 -O44 plan-3 H4 0.020 -O44 plan-3 H5 0.020 -O44 plan-3 H6 0.020 -O44 plan-3 SBH 0.020 -O44 plan-4 C2 0.020 -O44 plan-4 CAV 0.020 -O44 plan-4 CAZ 0.020 -O44 plan-4 NAA 0.020 -O44 plan-5 C6 0.020 -O44 plan-5 CAQ 0.020 -O44 plan-5 NAR 0.020 -O44 plan-5 OAU 0.020 -O44 plan-6 CAQ 0.020 -O44 plan-6 CAS 0.020 -O44 plan-6 H18 0.020 -O44 plan-6 NAR 0.020 -O44 plan-7 C4 0.020 -O44 plan-7 CAI 0.020 -O44 plan-7 H23 0.020 -O44 plan-7 NAH 0.020 +O44 plan-1 C2 0.020 +O44 plan-1 C4 0.020 +O44 plan-1 C5 0.020 +O44 plan-1 C6 0.020 +O44 plan-1 CAQ 0.020 +O44 plan-1 H22 0.020 +O44 plan-1 N1 0.020 +O44 plan-1 N3 0.020 +O44 plan-1 NAA 0.020 +O44 plan-1 NAH 0.020 +O44 plan-2 CAI 0.020 +O44 plan-2 CAJ 0.020 +O44 plan-2 CAK 0.020 +O44 plan-2 CAL 0.020 +O44 plan-2 H24 0.020 +O44 plan-2 H25 0.020 +O44 plan-2 NAH 0.020 +O44 plan-2 NAO 0.020 +O44 plan-2 NAP 0.020 +O44 plan-3 CBA 0.020 +O44 plan-3 CBB 0.020 +O44 plan-3 CBC 0.020 +O44 plan-3 CBD 0.020 +O44 plan-3 CBE 0.020 +O44 plan-3 CBF 0.020 +O44 plan-3 CBG 0.020 +O44 plan-3 H3 0.020 +O44 plan-3 H4 0.020 +O44 plan-3 H5 0.020 +O44 plan-3 H6 0.020 +O44 plan-3 SBH 0.020 +O44 plan-4 C2 0.020 +O44 plan-4 CAV 0.020 +O44 plan-4 CAZ 0.020 +O44 plan-4 NAA 0.020 +O44 plan-5 C6 0.020 +O44 plan-5 CAQ 0.020 +O44 plan-5 NAR 0.020 +O44 plan-5 OAU 0.020 +O44 plan-6 CAQ 0.020 +O44 plan-6 CAS 0.020 +O44 plan-6 H18 0.020 +O44 plan-6 NAR 0.020 +O44 plan-7 C4 0.020 +O44 plan-7 CAI 0.020 +O44 plan-7 H23 0.020 +O44 plan-7 NAH 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +O44 ring-1 NAX NO +O44 ring-1 CAY NO +O44 ring-1 CAZ NO +O44 ring-1 CAW NO +O44 ring-1 CAV NO +O44 ring-1 NAA NO +O44 ring-2 C2 YES +O44 ring-2 N3 YES +O44 ring-2 N1 YES +O44 ring-2 C6 YES +O44 ring-2 C5 YES +O44 ring-2 C4 YES +O44 ring-3 CAI YES +O44 ring-3 CAJ YES +O44 ring-3 NAP YES +O44 ring-3 NAO YES +O44 ring-3 CAK YES +O44 ring-4 CAL NO +O44 ring-4 CAN NO +O44 ring-4 CAM NO +O44 ring-5 CBE YES +O44 ring-5 CBD YES +O44 ring-5 CBC YES +O44 ring-5 CBF YES +O44 ring-5 CBG YES +O44 ring-5 CBB YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -O44 SMILES ACDLabs 12.01 O=S(=O)(c1ccc(cc1)CN2CCN(CC2)c3nc(C(NCC#C)=O)cc(n3)Nc4cc(nn4)C5CC5)F -O44 InChI InChI 1.03 InChI=1S/C25H27FN8O3S/c1-2-9-27-24(35)21-15-22(29-23-14-20(31-32-23)18-5-6-18)30-25(28-21)34-12-10-33(11-13-34)16-17-3-7-19(8-4-17)38(26,36)37/h1,3-4,7-8,14-15,18H,5-6,9-13,16H2,(H,27,35)(H2,28,29,30,31,32) -O44 InChIKey InChI 1.03 ZBSPMOBILDLOCV-UHFFFAOYSA-N -O44 SMILES_CANONICAL CACTVS 3.385 F[S](=O)(=O)c1ccc(CN2CCN(CC2)c3nc(Nc4[nH]nc(c4)C5CC5)cc(n3)C(=O)NCC#C)cc1 -O44 SMILES CACTVS 3.385 F[S](=O)(=O)c1ccc(CN2CCN(CC2)c3nc(Nc4[nH]nc(c4)C5CC5)cc(n3)C(=O)NCC#C)cc1 -O44 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C#CCNC(=O)c1cc(nc(n1)N2CCN(CC2)Cc3ccc(cc3)S(=O)(=O)F)Nc4cc(n[nH]4)C5CC5 -O44 SMILES "OpenEye OEToolkits" 2.0.6 C#CCNC(=O)c1cc(nc(n1)N2CCN(CC2)Cc3ccc(cc3)S(=O)(=O)F)Nc4cc(n[nH]4)C5CC5 +O44 SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(cc1)CN2CCN(CC2)c3nc(C(NCC#C)=O)cc(n3)Nc4cc(nn4)C5CC5)F" +O44 InChI InChI 1.03 "InChI=1S/C25H27FN8O3S/c1-2-9-27-24(35)21-15-22(29-23-14-20(31-32-23)18-5-6-18)30-25(28-21)34-12-10-33(11-13-34)16-17-3-7-19(8-4-17)38(26,36)37/h1,3-4,7-8,14-15,18H,5-6,9-13,16H2,(H,27,35)(H2,28,29,30,31,32)" +O44 InChIKey InChI 1.03 ZBSPMOBILDLOCV-UHFFFAOYSA-N +O44 SMILES_CANONICAL CACTVS 3.385 "F[S](=O)(=O)c1ccc(CN2CCN(CC2)c3nc(Nc4[nH]nc(c4)C5CC5)cc(n3)C(=O)NCC#C)cc1" +O44 SMILES CACTVS 3.385 "F[S](=O)(=O)c1ccc(CN2CCN(CC2)c3nc(Nc4[nH]nc(c4)C5CC5)cc(n3)C(=O)NCC#C)cc1" +O44 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C#CCNC(=O)c1cc(nc(n1)N2CCN(CC2)Cc3ccc(cc3)S(=O)(=O)F)Nc4cc(n[nH]4)C5CC5" +O44 SMILES "OpenEye OEToolkits" 2.0.6 "C#CCNC(=O)c1cc(nc(n1)N2CCN(CC2)Cc3ccc(cc3)S(=O)(=O)F)Nc4cc(n[nH]4)C5CC5" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -O44 acedrg 243 "dictionary generator" -O44 acedrg_database 11 "data source" -O44 rdkit 2017.03.2 "Chemoinformatics tool" -O44 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +O44 acedrg 326 "dictionary generator" +O44 acedrg_database 12 "data source" +O44 rdkit 2023.03.3 "Chemoinformatics tool" +O44 servalcat 0.4.120 'optimization tool' diff --git a/o/O6G.cif b/o/O6G.cif index 24b11acd8..2770627d6 100644 --- a/o/O6G.cif +++ b/o/O6G.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,104 +7,148 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -O6G O6G N-(2-cyano-3-methyl-1H-indol-5-yl)butane-1-sulfonamide NON-POLYMER 37 20 . -# +O6G O6G "N-(2-cyano-3-methyl-1H-indol-5-yl)butane-1-sulfonamide" NON-POLYMER 37 20 . + data_comp_O6G -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -O6G C10 C CR6 0 -47.298 6.201 -17.390 -O6G C13 C CH2 0 -47.459 6.867 -14.154 -O6G C15 C CH2 0 -46.370 9.027 -13.455 -O6G C02 C CR5 0 -50.338 8.040 -18.722 -O6G C03 C CR5 0 -50.193 8.719 -19.910 -O6G C04 C CSP 0 -51.199 9.466 -20.572 -O6G N05 N NSP 0 -52.036 10.042 -21.110 -O6G N06 N NR5 0 -48.907 8.563 -20.365 -O6G C07 C CR56 0 -48.204 7.779 -19.476 -O6G C09 C CR16 0 -46.440 6.565 -18.469 -O6G C14 C CH2 0 -46.189 7.693 -14.147 -O6G C01 C CH3 0 -51.561 7.927 -17.862 -O6G C08 C CR16 0 -46.878 7.351 -19.510 -O6G C16 C CH3 0 -45.110 9.860 -13.456 -O6G C19 C CR16 0 -48.611 6.622 -17.369 -O6G C20 C CR56 0 -49.074 7.428 -18.422 -O6G N11 N NH1 0 -46.747 5.370 -16.359 -O6G O17 O O 0 -46.196 4.589 -14.092 -O6G O18 O O 0 -48.533 4.589 -14.843 -O6G S12 S S3 0 -47.255 5.218 -14.808 -O6G H1 H H 0 -48.138 7.322 -14.683 -O6G H2 H H 0 -47.793 6.784 -13.242 -O6G H3 H H 0 -46.649 8.873 -12.526 -O6G H4 H H 0 -47.084 9.529 -13.904 -O6G H5 H H 0 -48.584 8.909 -21.107 -O6G H6 H H 0 -45.553 6.261 -18.463 -O6G H7 H H 0 -45.900 7.849 -15.071 -O6G H8 H H 0 -45.480 7.190 -13.693 -O6G H9 H H 0 -51.373 7.361 -17.095 -O6G H10 H H 0 -52.289 7.539 -18.375 -O6G H11 H H 0 -51.824 8.810 -17.550 -O6G H12 H H 0 -46.309 7.591 -20.215 -O6G H13 H H 0 -45.283 10.713 -13.021 -O6G H14 H H 0 -44.824 10.017 -14.373 -O6G H15 H H 0 -44.408 9.388 -12.975 -O6G H16 H H 0 -49.192 6.386 -16.660 -O6G H17 H H 0 -46.066 4.889 -16.581 +O6G C10 C1 C CR6 0 -47.278 6.352 -17.362 +O6G C13 C2 C CH2 0 -47.444 6.719 -13.882 +O6G C15 C3 C CH2 0 -46.449 9.005 -13.264 +O6G C02 C4 C CR5 0 -50.332 8.139 -18.713 +O6G C03 C5 C CR5 0 -50.222 8.688 -19.984 +O6G C04 C6 C CSP 0 -51.220 9.402 -20.701 +O6G N05 N1 N NSP 0 -52.022 9.975 -21.276 +O6G N06 N2 N NH1 0 -48.967 8.437 -20.471 +O6G C07 C7 C CR56 0 -48.245 7.728 -19.538 +O6G C09 C8 C CR16 0 -46.479 6.566 -18.489 +O6G C14 C9 C CH2 0 -46.186 7.571 -13.733 +O6G C01 C10 C CH3 0 -51.515 8.164 -17.801 +O6G C08 C11 C CR16 0 -46.940 7.253 -19.584 +O6G C16 C12 C CH3 0 -45.201 9.855 -13.088 +O6G C19 C13 C CR16 0 -48.572 6.821 -17.320 +O6G C20 C14 C CR56 0 -49.070 7.521 -18.416 +O6G N11 N3 N NH1 0 -46.695 5.625 -16.282 +O6G O17 O1 O O 0 -46.194 4.467 -14.179 +O6G O18 O2 O O 0 -48.520 4.614 -14.953 +O6G S12 S1 S S3 0 -47.236 5.216 -14.801 +O6G H1 H1 H H 0 -47.778 6.479 -13.004 +O6G H2 H2 H H 0 -48.133 7.227 -14.338 +O6G H3 H3 H H 0 -46.927 8.980 -12.407 +O6G H4 H4 H H 0 -47.036 9.451 -13.912 +O6G H5 H5 H H 0 -48.671 8.692 -21.261 +O6G H6 H6 H H 0 -45.599 6.235 -18.491 +O6G H7 H7 H H 0 -45.722 7.600 -14.598 +O6G H8 H8 H H 0 -45.586 7.132 -13.091 +O6G H9 H9 H H 0 -51.522 7.363 -17.252 +O6G H10 H10 H H 0 -52.331 8.200 -18.326 +O6G H11 H11 H H 0 -51.468 8.946 -17.227 +O6G H12 H12 H H 0 -46.392 7.396 -20.341 +O6G H13 H13 H H 0 -45.456 10.753 -12.802 +O6G H14 H14 H H 0 -44.719 9.912 -13.936 +O6G H15 H15 H H 0 -44.622 9.453 -12.413 +O6G H16 H16 H H 0 -49.108 6.677 -16.567 +O6G H17 H17 H H 0 -45.900 5.324 -16.397 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +O6G C10 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(NHS){1|H<1>,2|C<3>} +O6G C13 C(CCHH)(SNOO)(H)2 +O6G C15 C(CCHH)(CH3)(H)2 +O6G C02 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){2|C<3>,2|H<1>} +O6G C03 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CN){2|C<3>} +O6G C04 C(C[5a]C[5a]N[5a])(N) +O6G N05 N(CC[5a]) +O6G N06 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>} +O6G C07 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<2>,1|C<3>,1|C<4>,2|H<1>} +O6G C09 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +O6G C14 C(CCHH)(CHHS)(H)2 +O6G C01 C(C[5a]C[5a,6a]C[5a])(H)3 +O6G C08 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +O6G C16 C(CCHH)(H)3 +O6G C19 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]N)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +O6G C20 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|N<3>,2|H<1>} +O6G N11 N(C[6a]C[6a]2)(SCOO)(H) +O6G O17 O(SCNO) +O6G O18 O(SCNO) +O6G S12 S(NC[6a]H)(CCHH)(O)2 +O6G H1 H(CCHS) +O6G H2 H(CCHS) +O6G H3 H(CCCH) +O6G H4 H(CCCH) +O6G H5 H(N[5a]C[5a,6a]C[5a]) +O6G H6 H(C[6a]C[6a]2) +O6G H7 H(CCCH) +O6G H8 H(CCCH) +O6G H9 H(CC[5a]HH) +O6G H10 H(CC[5a]HH) +O6G H11 H(CC[5a]HH) +O6G H12 H(C[6a]C[5a,6a]C[6a]) +O6G H13 H(CCHH) +O6G H14 H(CCHH) +O6G H15 H(CCHH) +O6G H16 H(C[6a]C[5a,6a]C[6a]) +O6G H17 H(NC[6a]S) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -O6G C04 N05 TRIPLE n 1.149 0.0200 1.149 0.0200 -O6G C03 N06 SINGLE y 1.365 0.0151 1.365 0.0151 -O6G N06 C07 SINGLE y 1.376 0.0100 1.376 0.0100 -O6G C03 C04 SINGLE n 1.417 0.0100 1.417 0.0100 -O6G C07 C08 DOUBLE y 1.392 0.0100 1.392 0.0100 -O6G C09 C08 SINGLE y 1.367 0.0176 1.367 0.0176 -O6G C02 C03 DOUBLE y 1.375 0.0154 1.375 0.0154 -O6G C07 C20 SINGLE y 1.411 0.0100 1.411 0.0100 -O6G C10 C09 DOUBLE y 1.422 0.0101 1.422 0.0101 -O6G C02 C20 SINGLE y 1.439 0.0100 1.439 0.0100 -O6G C02 C01 SINGLE n 1.499 0.0100 1.499 0.0100 -O6G C19 C20 DOUBLE y 1.400 0.0100 1.400 0.0100 -O6G C10 C19 SINGLE y 1.372 0.0100 1.372 0.0100 -O6G C10 N11 SINGLE n 1.422 0.0171 1.422 0.0171 -O6G N11 S12 SINGLE n 1.632 0.0162 1.632 0.0162 -O6G O18 S12 DOUBLE n 1.425 0.0100 1.425 0.0100 -O6G O17 S12 DOUBLE n 1.425 0.0100 1.425 0.0100 -O6G C13 S12 SINGLE n 1.783 0.0200 1.783 0.0200 -O6G C13 C14 SINGLE n 1.516 0.0200 1.516 0.0200 -O6G C15 C14 SINGLE n 1.514 0.0200 1.514 0.0200 -O6G C15 C16 SINGLE n 1.510 0.0200 1.510 0.0200 -O6G C13 H1 SINGLE n 1.089 0.0100 0.975 0.0200 -O6G C13 H2 SINGLE n 1.089 0.0100 0.975 0.0200 -O6G C15 H3 SINGLE n 1.089 0.0100 0.982 0.0155 -O6G C15 H4 SINGLE n 1.089 0.0100 0.982 0.0155 -O6G N06 H5 SINGLE n 1.016 0.0100 0.880 0.0200 -O6G C09 H6 SINGLE n 1.082 0.0130 0.937 0.0200 -O6G C14 H7 SINGLE n 1.089 0.0100 0.981 0.0160 -O6G C14 H8 SINGLE n 1.089 0.0100 0.981 0.0160 -O6G C01 H9 SINGLE n 1.089 0.0100 0.972 0.0139 -O6G C01 H10 SINGLE n 1.089 0.0100 0.972 0.0139 -O6G C01 H11 SINGLE n 1.089 0.0100 0.972 0.0139 -O6G C08 H12 SINGLE n 1.082 0.0130 0.937 0.0100 -O6G C16 H13 SINGLE n 1.089 0.0100 0.973 0.0157 -O6G C16 H14 SINGLE n 1.089 0.0100 0.973 0.0157 -O6G C16 H15 SINGLE n 1.089 0.0100 0.973 0.0157 -O6G C19 H16 SINGLE n 1.082 0.0130 0.950 0.0200 -O6G N11 H17 SINGLE n 1.016 0.0100 0.863 0.0132 +O6G C04 N05 TRIPLE n 1.141 0.0100 1.141 0.0100 +O6G C03 N06 SINGLE y 1.367 0.0100 1.367 0.0100 +O6G N06 C07 SINGLE y 1.376 0.0108 1.376 0.0108 +O6G C03 C04 SINGLE n 1.421 0.0100 1.421 0.0100 +O6G C07 C08 DOUBLE y 1.392 0.0100 1.392 0.0100 +O6G C09 C08 SINGLE y 1.375 0.0136 1.375 0.0136 +O6G C02 C03 DOUBLE y 1.389 0.0141 1.389 0.0141 +O6G C07 C20 SINGLE y 1.411 0.0100 1.411 0.0100 +O6G C10 C09 DOUBLE y 1.394 0.0102 1.394 0.0102 +O6G C02 C20 SINGLE y 1.438 0.0108 1.438 0.0108 +O6G C02 C01 SINGLE n 1.493 0.0100 1.493 0.0100 +O6G C19 C20 DOUBLE y 1.391 0.0100 1.391 0.0100 +O6G C10 C19 SINGLE y 1.372 0.0100 1.372 0.0100 +O6G C10 N11 SINGLE n 1.415 0.0122 1.415 0.0122 +O6G N11 S12 SINGLE n 1.625 0.0100 1.625 0.0100 +O6G O18 S12 DOUBLE n 1.426 0.0100 1.426 0.0100 +O6G O17 S12 DOUBLE n 1.426 0.0100 1.426 0.0100 +O6G C13 S12 SINGLE n 1.772 0.0100 1.772 0.0100 +O6G C13 C14 SINGLE n 1.523 0.0100 1.523 0.0100 +O6G C15 C14 SINGLE n 1.520 0.0170 1.520 0.0170 +O6G C15 C16 SINGLE n 1.513 0.0200 1.513 0.0200 +O6G C13 H1 SINGLE n 1.092 0.0100 0.970 0.0100 +O6G C13 H2 SINGLE n 1.092 0.0100 0.970 0.0100 +O6G C15 H3 SINGLE n 1.092 0.0100 0.981 0.0155 +O6G C15 H4 SINGLE n 1.092 0.0100 0.981 0.0155 +O6G N06 H5 SINGLE n 1.013 0.0120 0.881 0.0200 +O6G C09 H6 SINGLE n 1.085 0.0150 0.941 0.0200 +O6G C14 H7 SINGLE n 1.092 0.0100 0.982 0.0163 +O6G C14 H8 SINGLE n 1.092 0.0100 0.982 0.0163 +O6G C01 H9 SINGLE n 1.092 0.0100 0.971 0.0180 +O6G C01 H10 SINGLE n 1.092 0.0100 0.971 0.0180 +O6G C01 H11 SINGLE n 1.092 0.0100 0.971 0.0180 +O6G C08 H12 SINGLE n 1.085 0.0150 0.945 0.0200 +O6G C16 H13 SINGLE n 1.092 0.0100 0.976 0.0140 +O6G C16 H14 SINGLE n 1.092 0.0100 0.976 0.0140 +O6G C16 H15 SINGLE n 1.092 0.0100 0.976 0.0140 +O6G C19 H16 SINGLE n 1.085 0.0150 0.937 0.0200 +O6G N11 H17 SINGLE n 1.013 0.0120 0.855 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -113,73 +156,74 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -O6G C09 C10 C19 120.998 1.50 -O6G C09 C10 N11 119.237 2.41 -O6G C19 C10 N11 119.765 2.08 -O6G S12 C13 C14 113.768 2.41 -O6G S12 C13 H1 107.782 1.90 -O6G S12 C13 H2 107.782 1.90 -O6G C14 C13 H1 109.242 1.50 -O6G C14 C13 H2 109.242 1.50 -O6G H1 C13 H2 108.043 1.50 -O6G C14 C15 C16 112.648 1.59 -O6G C14 C15 H3 109.087 1.50 -O6G C14 C15 H4 109.087 1.50 -O6G C16 C15 H3 108.918 1.50 -O6G C16 C15 H4 108.918 1.50 -O6G H3 C15 H4 107.763 1.50 -O6G C03 C02 C20 108.023 1.50 -O6G C03 C02 C01 127.940 1.50 -O6G C20 C02 C01 124.037 1.50 -O6G N06 C03 C04 125.270 1.50 -O6G N06 C03 C02 108.150 2.30 -O6G C04 C03 C02 126.580 1.50 -O6G N05 C04 C03 178.257 1.50 -O6G C03 N06 C07 108.185 1.50 -O6G C03 N06 H5 126.089 2.28 -O6G C07 N06 H5 125.726 1.50 -O6G N06 C07 C08 129.802 1.50 -O6G N06 C07 C20 108.016 1.50 -O6G C08 C07 C20 122.181 1.50 -O6G C08 C09 C10 121.835 1.50 -O6G C08 C09 H6 119.458 1.50 -O6G C10 C09 H6 118.706 1.50 -O6G C13 C14 C15 112.811 1.58 -O6G C13 C14 H7 109.334 1.50 -O6G C13 C14 H8 109.334 1.50 -O6G C15 C14 H7 109.182 1.50 -O6G C15 C14 H8 109.182 1.50 -O6G H7 C14 H8 107.852 1.50 -O6G C02 C01 H9 109.818 1.50 -O6G C02 C01 H10 109.818 1.50 -O6G C02 C01 H11 109.818 1.50 -O6G H9 C01 H10 109.292 1.50 -O6G H9 C01 H11 109.292 1.50 -O6G H10 C01 H11 109.292 1.50 -O6G C07 C08 C09 117.690 1.50 -O6G C07 C08 H12 121.015 1.50 -O6G C09 C08 H12 121.295 1.50 -O6G C15 C16 H13 109.554 1.50 -O6G C15 C16 H14 109.554 1.50 -O6G C15 C16 H15 109.554 1.50 -O6G H13 C16 H14 109.380 1.50 -O6G H13 C16 H15 109.380 1.50 -O6G H14 C16 H15 109.380 1.50 -O6G C20 C19 C10 118.067 1.50 -O6G C20 C19 H16 120.818 1.50 -O6G C10 C19 H16 121.115 1.50 -O6G C07 C20 C02 107.625 1.50 -O6G C07 C20 C19 119.229 1.50 -O6G C02 C20 C19 133.146 1.50 -O6G C10 N11 S12 124.452 3.00 -O6G C10 N11 H17 117.774 1.56 -O6G S12 N11 H17 117.756 1.59 -O6G N11 S12 O18 106.966 1.72 -O6G N11 S12 O17 106.966 1.72 -O6G N11 S12 C13 106.086 1.77 -O6G O18 S12 O17 119.208 1.50 -O6G O18 S12 C13 108.307 1.50 -O6G O17 S12 C13 108.307 1.50 +O6G C09 C10 C19 121.046 1.50 +O6G C09 C10 N11 119.184 3.00 +O6G C19 C10 N11 119.770 3.00 +O6G S12 C13 C14 113.105 3.00 +O6G S12 C13 H1 106.371 3.00 +O6G S12 C13 H2 106.371 3.00 +O6G C14 C13 H1 109.217 1.50 +O6G C14 C13 H2 109.217 1.50 +O6G H1 C13 H2 107.796 1.50 +O6G C14 C15 C16 112.257 3.00 +O6G C14 C15 H3 109.178 1.50 +O6G C14 C15 H4 109.178 1.50 +O6G C16 C15 H3 108.861 1.94 +O6G C16 C15 H4 108.861 1.94 +O6G H3 C15 H4 107.740 2.11 +O6G C03 C02 C20 107.669 1.65 +O6G C03 C02 C01 127.539 3.00 +O6G C20 C02 C01 124.792 1.59 +O6G N06 C03 C04 124.151 3.00 +O6G N06 C03 C02 108.678 1.50 +O6G C04 C03 C02 127.172 1.50 +O6G N05 C04 C03 180.000 3.00 +O6G C03 N06 C07 108.039 3.00 +O6G C03 N06 H5 126.083 3.00 +O6G C07 N06 H5 125.878 2.07 +O6G N06 C07 C08 129.850 1.50 +O6G N06 C07 C20 107.889 1.50 +O6G C08 C07 C20 122.261 1.50 +O6G C08 C09 C10 121.725 1.50 +O6G C08 C09 H6 119.479 1.50 +O6G C10 C09 H6 118.797 1.50 +O6G C13 C14 C15 113.070 2.10 +O6G C13 C14 H7 109.105 1.50 +O6G C13 C14 H8 109.105 1.50 +O6G C15 C14 H7 109.041 1.50 +O6G C15 C14 H8 109.041 1.50 +O6G H7 C14 H8 107.766 1.50 +O6G C02 C01 H9 109.647 1.50 +O6G C02 C01 H10 109.647 1.50 +O6G C02 C01 H11 109.647 1.50 +O6G H9 C01 H10 109.319 1.50 +O6G H9 C01 H11 109.319 1.50 +O6G H10 C01 H11 109.319 1.50 +O6G C07 C08 C09 117.901 1.50 +O6G C07 C08 H12 121.001 1.50 +O6G C09 C08 H12 121.097 1.50 +O6G C15 C16 H13 109.544 1.50 +O6G C15 C16 H14 109.544 1.50 +O6G C15 C16 H15 109.544 1.50 +O6G H13 C16 H14 109.381 1.50 +O6G H13 C16 H15 109.381 1.50 +O6G H14 C16 H15 109.381 1.50 +O6G C20 C19 C10 118.055 1.50 +O6G C20 C19 H16 120.994 1.50 +O6G C10 C19 H16 120.951 1.50 +O6G C07 C20 C02 107.725 1.50 +O6G C07 C20 C19 119.012 1.50 +O6G C02 C20 C19 133.264 1.52 +O6G C10 N11 S12 127.023 3.00 +O6G C10 N11 H17 118.510 3.00 +O6G S12 N11 H17 114.467 3.00 +O6G N11 S12 O18 106.978 3.00 +O6G N11 S12 O17 106.978 3.00 +O6G N11 S12 C13 107.076 1.50 +O6G O18 S12 O17 119.475 1.50 +O6G O18 S12 C13 108.056 1.50 +O6G O17 S12 C13 108.056 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -190,24 +234,24 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -O6G const_39 N11 C10 C19 C20 180.000 10.0 2 -O6G sp2_sp2_1 C09 C10 N11 S12 180.000 5.0 2 -O6G const_18 C08 C09 C10 N11 180.000 10.0 2 -O6G const_29 C10 C19 C20 C07 0.000 10.0 2 -O6G sp2_sp3_8 C10 N11 S12 O18 120.000 10.0 6 -O6G sp3_sp3_10 S12 C13 C14 C15 180.000 10.0 3 -O6G sp3_sp3_3 C14 C13 S12 N11 60.000 10.0 3 -O6G sp3_sp3_19 C13 C14 C15 C16 180.000 10.0 3 -O6G sp3_sp3_28 C14 C15 C16 H13 180.000 10.0 3 -O6G sp2_sp3_1 C03 C02 C01 H9 150.000 10.0 6 -O6G const_35 C01 C02 C20 C07 180.000 10.0 2 -O6G const_sp2_sp2_4 C01 C02 C03 C04 0.000 5.0 2 -O6G other_tor_1 N05 C04 C03 N06 90.000 10.0 1 -O6G const_sp2_sp2_7 C04 C03 N06 C07 180.000 5.0 2 -O6G const_11 C08 C07 N06 C03 180.000 10.0 2 -O6G const_27 N06 C07 C08 C09 180.000 10.0 2 -O6G const_13 N06 C07 C20 C02 0.000 10.0 2 -O6G const_21 C07 C08 C09 C10 0.000 10.0 2 +O6G const_0 N11 C10 C19 C20 180.000 0.0 1 +O6G sp2_sp2_1 C09 C10 N11 S12 180.000 5.0 2 +O6G const_1 C08 C09 C10 N11 180.000 0.0 1 +O6G const_2 C10 C19 C20 C07 0.000 0.0 1 +O6G sp2_sp3_1 C10 N11 S12 O18 120.000 20.0 6 +O6G sp3_sp3_1 S12 C13 C14 C15 180.000 10.0 3 +O6G sp3_sp3_2 C14 C13 S12 N11 60.000 10.0 3 +O6G sp3_sp3_3 C13 C14 C15 C16 180.000 10.0 3 +O6G sp3_sp3_4 C14 C15 C16 H13 180.000 10.0 3 +O6G sp2_sp3_2 C03 C02 C01 H9 150.000 20.0 6 +O6G const_3 C01 C02 C20 C07 180.000 0.0 1 +O6G const_4 C01 C02 C03 C04 0.000 0.0 1 +O6G const_5 C04 C03 N06 C07 180.000 0.0 1 +O6G const_6 C08 C07 N06 C03 180.000 0.0 1 +O6G const_7 N06 C07 C08 C09 180.000 0.0 1 +O6G const_8 N06 C07 C20 C02 0.000 0.0 1 +O6G const_9 C07 C08 C09 C10 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -216,51 +260,77 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -O6G chir_1 S12 O18 O17 N11 both +O6G chir_1 S12 O18 O17 N11 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -O6G plan-1 C01 0.020 -O6G plan-1 C02 0.020 -O6G plan-1 C03 0.020 -O6G plan-1 C04 0.020 -O6G plan-1 C07 0.020 -O6G plan-1 C08 0.020 -O6G plan-1 C09 0.020 -O6G plan-1 C10 0.020 -O6G plan-1 C19 0.020 -O6G plan-1 C20 0.020 -O6G plan-1 H12 0.020 -O6G plan-1 H16 0.020 -O6G plan-1 H5 0.020 -O6G plan-1 H6 0.020 -O6G plan-1 N06 0.020 -O6G plan-1 N11 0.020 -O6G plan-2 C10 0.020 -O6G plan-2 H17 0.020 -O6G plan-2 N11 0.020 -O6G plan-2 S12 0.020 +O6G plan-1 C02 0.020 +O6G plan-1 C07 0.020 +O6G plan-1 C08 0.020 +O6G plan-1 C09 0.020 +O6G plan-1 C10 0.020 +O6G plan-1 C19 0.020 +O6G plan-1 C20 0.020 +O6G plan-1 H12 0.020 +O6G plan-1 H16 0.020 +O6G plan-1 H6 0.020 +O6G plan-1 N06 0.020 +O6G plan-1 N11 0.020 +O6G plan-2 C01 0.020 +O6G plan-2 C02 0.020 +O6G plan-2 C03 0.020 +O6G plan-2 C04 0.020 +O6G plan-2 C07 0.020 +O6G plan-2 C08 0.020 +O6G plan-2 C19 0.020 +O6G plan-2 C20 0.020 +O6G plan-2 H5 0.020 +O6G plan-2 N06 0.020 +O6G plan-3 C10 0.020 +O6G plan-3 H17 0.020 +O6G plan-3 N11 0.020 +O6G plan-3 S12 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +O6G ring-1 C10 YES +O6G ring-1 C07 YES +O6G ring-1 C09 YES +O6G ring-1 C08 YES +O6G ring-1 C19 YES +O6G ring-1 C20 YES +O6G ring-2 C02 YES +O6G ring-2 C03 YES +O6G ring-2 N06 YES +O6G ring-2 C07 YES +O6G ring-2 C20 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -O6G SMILES ACDLabs 12.01 c2(cc1c(C)c(C#N)nc1cc2)NS(CCCC)(=O)=O -O6G InChI InChI 1.03 InChI=1S/C14H17N3O2S/c1-3-4-7-20(18,19)17-11-5-6-13-12(8-11)10(2)14(9-15)16-13/h5-6,8,16-17H,3-4,7H2,1-2H3 -O6G InChIKey InChI 1.03 NYTQGHHTLNYRJR-UHFFFAOYSA-N -O6G SMILES_CANONICAL CACTVS 3.385 CCCC[S](=O)(=O)Nc1ccc2[nH]c(C#N)c(C)c2c1 -O6G SMILES CACTVS 3.385 CCCC[S](=O)(=O)Nc1ccc2[nH]c(C#N)c(C)c2c1 -O6G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CCCCS(=O)(=O)Nc1ccc2c(c1)c(c([nH]2)C#N)C -O6G SMILES "OpenEye OEToolkits" 2.0.7 CCCCS(=O)(=O)Nc1ccc2c(c1)c(c([nH]2)C#N)C +O6G SMILES ACDLabs 12.01 "c2(cc1c(C)c(C#N)nc1cc2)NS(CCCC)(=O)=O" +O6G InChI InChI 1.03 "InChI=1S/C14H17N3O2S/c1-3-4-7-20(18,19)17-11-5-6-13-12(8-11)10(2)14(9-15)16-13/h5-6,8,16-17H,3-4,7H2,1-2H3" +O6G InChIKey InChI 1.03 NYTQGHHTLNYRJR-UHFFFAOYSA-N +O6G SMILES_CANONICAL CACTVS 3.385 "CCCC[S](=O)(=O)Nc1ccc2[nH]c(C#N)c(C)c2c1" +O6G SMILES CACTVS 3.385 "CCCC[S](=O)(=O)Nc1ccc2[nH]c(C#N)c(C)c2c1" +O6G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCS(=O)(=O)Nc1ccc2c(c1)c(c([nH]2)C#N)C" +O6G SMILES "OpenEye OEToolkits" 2.0.7 "CCCCS(=O)(=O)Nc1ccc2c(c1)c(c([nH]2)C#N)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -O6G acedrg 243 "dictionary generator" -O6G acedrg_database 11 "data source" -O6G rdkit 2017.03.2 "Chemoinformatics tool" -O6G refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +O6G acedrg 326 "dictionary generator" +O6G acedrg_database 12 "data source" +O6G rdkit 2023.03.3 "Chemoinformatics tool" +O6G servalcat 0.4.120 'optimization tool' diff --git a/o/O6J.cif b/o/O6J.cif index 8f7d8b75e..159253d1e 100644 --- a/o/O6J.cif +++ b/o/O6J.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,110 +7,157 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -O6J O6J N-(2-cyano-3-methyl-1H-indol-5-yl)pentane-1-sulfonamide NON-POLYMER 40 21 . -# +O6J O6J "N-(2-cyano-3-methyl-1H-indol-5-yl)pentane-1-sulfonamide" NON-POLYMER 40 21 . + data_comp_O6J -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -O6J C10 C CR6 0 47.011 -6.199 -18.422 -O6J C15 C CR5 0 50.588 -8.423 -20.252 -O6J C01 C CH3 0 45.552 -10.235 -12.078 -O6J C02 C CH2 0 45.437 -8.948 -12.860 -O6J C03 C CH2 0 46.752 -8.234 -13.042 -O6J C04 C CH2 0 46.629 -6.856 -13.650 -O6J C05 C CH2 0 46.415 -6.893 -15.151 -O6J C11 C CR16 0 46.518 -6.431 -19.741 -O6J C12 C CR16 0 47.264 -7.091 -20.689 -O6J C13 C CR56 0 48.533 -7.529 -20.317 -O6J C16 C CSP 0 51.765 -9.092 -20.670 -O6J C18 C CR5 0 50.360 -7.890 -19.004 -O6J C19 C CH3 0 51.273 -7.888 -17.815 -O6J C20 C CR56 0 49.046 -7.310 -19.021 -O6J C21 C CR16 0 48.271 -6.633 -18.065 -O6J N09 N NH1 0 46.148 -5.494 -17.512 -O6J N14 N NR5 0 49.488 -8.206 -21.044 -O6J N17 N NSP 0 52.734 -9.618 -20.999 -O6J O07 O O 0 47.573 -4.613 -15.692 -O6J O08 O O 0 45.133 -4.645 -15.441 -O6J S06 S S3 0 46.327 -5.274 -15.898 -O6J H1 H H 0 44.681 -10.666 -12.031 -O6J H2 H H 0 45.866 -10.042 -11.177 -O6J H3 H H 0 46.183 -10.829 -12.519 -O6J H4 H H 0 44.813 -8.348 -12.395 -O6J H5 H H 0 45.060 -9.146 -13.744 -O6J H6 H H 0 47.329 -8.782 -13.615 -O6J H7 H H 0 47.190 -8.156 -12.168 -O6J H8 H H 0 47.445 -6.349 -13.453 -O6J H9 H H 0 45.877 -6.388 -13.228 -O6J H10 H H 0 45.582 -7.360 -15.348 -O6J H11 H H 0 47.144 -7.384 -15.569 -O6J H12 H H 0 45.660 -6.125 -19.963 -O6J H13 H H 0 46.933 -7.242 -21.553 -O6J H14 H H 0 50.862 -7.397 -17.085 -O6J H15 H H 0 52.116 -7.465 -18.050 -O6J H16 H H 0 51.443 -8.802 -17.531 -O6J H17 H H 0 48.614 -6.486 -17.195 -O6J H18 H H 0 45.444 -5.136 -17.859 -O6J H19 H H 0 49.406 -8.459 -21.883 +O6J C10 C1 C CR6 0 47.022 -6.248 -18.439 +O6J C15 C2 C CR5 0 50.617 -8.390 -20.311 +O6J C01 C3 C CH3 0 45.751 -10.331 -11.887 +O6J C02 C4 C CH2 0 45.498 -8.908 -12.357 +O6J C03 C5 C CH2 0 46.719 -8.165 -12.909 +O6J C04 C6 C CH2 0 46.431 -6.816 -13.576 +O6J C05 C7 C CH2 0 46.182 -6.875 -15.080 +O6J C11 C8 C CR16 0 46.580 -6.353 -19.761 +O6J C12 C9 C CR16 0 47.342 -6.946 -20.737 +O6J C13 C10 C CR56 0 48.584 -7.443 -20.363 +O6J C16 C11 C CSP 0 51.785 -9.052 -20.774 +O6J C18 C12 C CR5 0 50.354 -7.956 -19.017 +O6J C19 C13 C CH3 0 51.228 -8.081 -17.812 +O6J C20 C14 C CR56 0 49.053 -7.348 -19.038 +O6J C21 C15 C CR16 0 48.255 -6.740 -18.072 +O6J N09 N1 N NH1 0 46.145 -5.613 -17.511 +O6J N14 N2 N NH1 0 49.551 -8.077 -21.111 +O6J N17 N3 N NSP 0 52.723 -9.585 -21.146 +O6J O07 O1 O O 0 47.522 -4.724 -15.657 +O6J O08 O2 O O 0 45.071 -4.587 -15.561 +O6J S06 S1 S S3 0 46.248 -5.311 -15.913 +O6J H1 H1 H H 0 44.927 -10.704 -11.520 +O6J H2 H2 H H 0 46.443 -10.333 -11.199 +O6J H3 H3 H H 0 46.044 -10.877 -12.642 +O6J H4 H4 H H 0 44.801 -8.931 -13.048 +O6J H5 H5 H H 0 45.145 -8.391 -11.602 +O6J H6 H6 H H 0 47.334 -8.014 -12.157 +O6J H7 H7 H H 0 47.186 -8.748 -13.549 +O6J H8 H8 H H 0 45.648 -6.406 -13.144 +O6J H9 H9 H H 0 47.195 -6.222 -13.411 +O6J H10 H10 H H 0 46.847 -7.441 -15.503 +O6J H11 H11 H H 0 45.308 -7.260 -15.250 +O6J H12 H12 H H 0 45.734 -6.008 -19.985 +O6J H13 H13 H H 0 47.034 -7.013 -21.628 +O6J H14 H14 H H 0 51.071 -7.331 -17.215 +O6J H15 H15 H H 0 52.160 -8.085 -18.084 +O6J H16 H16 H H 0 51.026 -8.909 -17.347 +O6J H17 H17 H H 0 48.552 -6.671 -17.187 +O6J H18 H18 H H 0 45.402 -5.313 -17.817 +O6J H19 H19 H H 0 49.494 -8.256 -21.972 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +O6J C10 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(NHS){1|H<1>,2|C<3>} +O6J C15 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CN){2|C<3>} +O6J C01 C(CCHH)(H)3 +O6J C02 C(CCHH)(CH3)(H)2 +O6J C03 C(CCHH)2(H)2 +O6J C04 C(CCHH)(CHHS)(H)2 +O6J C05 C(CCHH)(SNOO)(H)2 +O6J C11 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +O6J C12 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +O6J C13 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<2>,1|C<3>,1|C<4>,2|H<1>} +O6J C16 C(C[5a]C[5a]N[5a])(N) +O6J C18 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){2|C<3>,2|H<1>} +O6J C19 C(C[5a]C[5a,6a]C[5a])(H)3 +O6J C20 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|N<3>,2|H<1>} +O6J C21 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]N)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +O6J N09 N(C[6a]C[6a]2)(SCOO)(H) +O6J N14 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>} +O6J N17 N(CC[5a]) +O6J O07 O(SCNO) +O6J O08 O(SCNO) +O6J S06 S(NC[6a]H)(CCHH)(O)2 +O6J H1 H(CCHH) +O6J H2 H(CCHH) +O6J H3 H(CCHH) +O6J H4 H(CCCH) +O6J H5 H(CCCH) +O6J H6 H(CCCH) +O6J H7 H(CCCH) +O6J H8 H(CCCH) +O6J H9 H(CCCH) +O6J H10 H(CCHS) +O6J H11 H(CCHS) +O6J H12 H(C[6a]C[6a]2) +O6J H13 H(C[6a]C[5a,6a]C[6a]) +O6J H14 H(CC[5a]HH) +O6J H15 H(CC[5a]HH) +O6J H16 H(CC[5a]HH) +O6J H17 H(C[6a]C[5a,6a]C[6a]) +O6J H18 H(NC[6a]S) +O6J H19 H(N[5a]C[5a,6a]C[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -O6J C13 N14 SINGLE y 1.376 0.0100 1.376 0.0100 -O6J C15 N14 SINGLE y 1.365 0.0151 1.365 0.0151 -O6J C16 N17 TRIPLE n 1.149 0.0200 1.149 0.0200 -O6J C12 C13 DOUBLE y 1.392 0.0100 1.392 0.0100 -O6J C11 C12 SINGLE y 1.367 0.0176 1.367 0.0176 -O6J C15 C16 SINGLE n 1.417 0.0100 1.417 0.0100 -O6J C13 C20 SINGLE y 1.411 0.0100 1.411 0.0100 -O6J C15 C18 DOUBLE y 1.375 0.0154 1.375 0.0154 -O6J C10 C11 DOUBLE y 1.422 0.0101 1.422 0.0101 -O6J C18 C20 SINGLE y 1.439 0.0100 1.439 0.0100 -O6J C20 C21 DOUBLE y 1.400 0.0100 1.400 0.0100 -O6J C18 C19 SINGLE n 1.499 0.0100 1.499 0.0100 -O6J C10 C21 SINGLE y 1.372 0.0100 1.372 0.0100 -O6J C10 N09 SINGLE n 1.422 0.0171 1.422 0.0171 -O6J N09 S06 SINGLE n 1.632 0.0162 1.632 0.0162 -O6J O07 S06 DOUBLE n 1.425 0.0100 1.425 0.0100 -O6J C05 S06 SINGLE n 1.783 0.0200 1.783 0.0200 -O6J O08 S06 DOUBLE n 1.425 0.0100 1.425 0.0100 -O6J C04 C05 SINGLE n 1.516 0.0200 1.516 0.0200 -O6J C03 C04 SINGLE n 1.510 0.0200 1.510 0.0200 -O6J C02 C03 SINGLE n 1.507 0.0200 1.507 0.0200 -O6J C01 C02 SINGLE n 1.510 0.0200 1.510 0.0200 -O6J C01 H1 SINGLE n 1.089 0.0100 0.973 0.0157 -O6J C01 H2 SINGLE n 1.089 0.0100 0.973 0.0157 -O6J C01 H3 SINGLE n 1.089 0.0100 0.973 0.0157 -O6J C02 H4 SINGLE n 1.089 0.0100 0.982 0.0155 -O6J C02 H5 SINGLE n 1.089 0.0100 0.982 0.0155 -O6J C03 H6 SINGLE n 1.089 0.0100 0.981 0.0163 -O6J C03 H7 SINGLE n 1.089 0.0100 0.981 0.0163 -O6J C04 H8 SINGLE n 1.089 0.0100 0.981 0.0160 -O6J C04 H9 SINGLE n 1.089 0.0100 0.981 0.0160 -O6J C05 H10 SINGLE n 1.089 0.0100 0.975 0.0200 -O6J C05 H11 SINGLE n 1.089 0.0100 0.975 0.0200 -O6J C11 H12 SINGLE n 1.082 0.0130 0.937 0.0200 -O6J C12 H13 SINGLE n 1.082 0.0130 0.937 0.0100 -O6J C19 H14 SINGLE n 1.089 0.0100 0.972 0.0139 -O6J C19 H15 SINGLE n 1.089 0.0100 0.972 0.0139 -O6J C19 H16 SINGLE n 1.089 0.0100 0.972 0.0139 -O6J C21 H17 SINGLE n 1.082 0.0130 0.950 0.0200 -O6J N09 H18 SINGLE n 1.016 0.0100 0.863 0.0132 -O6J N14 H19 SINGLE n 1.016 0.0100 0.880 0.0200 +O6J C13 N14 SINGLE y 1.376 0.0108 1.376 0.0108 +O6J C15 N14 SINGLE y 1.367 0.0100 1.367 0.0100 +O6J C16 N17 TRIPLE n 1.141 0.0100 1.141 0.0100 +O6J C12 C13 DOUBLE y 1.392 0.0100 1.392 0.0100 +O6J C11 C12 SINGLE y 1.375 0.0136 1.375 0.0136 +O6J C15 C16 SINGLE n 1.421 0.0100 1.421 0.0100 +O6J C13 C20 SINGLE y 1.411 0.0100 1.411 0.0100 +O6J C15 C18 DOUBLE y 1.389 0.0141 1.389 0.0141 +O6J C10 C11 DOUBLE y 1.394 0.0102 1.394 0.0102 +O6J C18 C20 SINGLE y 1.438 0.0108 1.438 0.0108 +O6J C20 C21 DOUBLE y 1.391 0.0100 1.391 0.0100 +O6J C18 C19 SINGLE n 1.493 0.0100 1.493 0.0100 +O6J C10 C21 SINGLE y 1.372 0.0100 1.372 0.0100 +O6J C10 N09 SINGLE n 1.415 0.0122 1.415 0.0122 +O6J N09 S06 SINGLE n 1.625 0.0100 1.625 0.0100 +O6J O07 S06 DOUBLE n 1.426 0.0100 1.426 0.0100 +O6J C05 S06 SINGLE n 1.772 0.0100 1.772 0.0100 +O6J O08 S06 DOUBLE n 1.426 0.0100 1.426 0.0100 +O6J C04 C05 SINGLE n 1.523 0.0100 1.523 0.0100 +O6J C03 C04 SINGLE n 1.523 0.0122 1.523 0.0122 +O6J C02 C03 SINGLE n 1.520 0.0170 1.520 0.0170 +O6J C01 C02 SINGLE n 1.513 0.0200 1.513 0.0200 +O6J C01 H1 SINGLE n 1.092 0.0100 0.976 0.0140 +O6J C01 H2 SINGLE n 1.092 0.0100 0.976 0.0140 +O6J C01 H3 SINGLE n 1.092 0.0100 0.976 0.0140 +O6J C02 H4 SINGLE n 1.092 0.0100 0.981 0.0155 +O6J C02 H5 SINGLE n 1.092 0.0100 0.981 0.0155 +O6J C03 H6 SINGLE n 1.092 0.0100 0.982 0.0163 +O6J C03 H7 SINGLE n 1.092 0.0100 0.982 0.0163 +O6J C04 H8 SINGLE n 1.092 0.0100 0.982 0.0163 +O6J C04 H9 SINGLE n 1.092 0.0100 0.982 0.0163 +O6J C05 H10 SINGLE n 1.092 0.0100 0.970 0.0100 +O6J C05 H11 SINGLE n 1.092 0.0100 0.970 0.0100 +O6J C11 H12 SINGLE n 1.085 0.0150 0.941 0.0200 +O6J C12 H13 SINGLE n 1.085 0.0150 0.945 0.0200 +O6J C19 H14 SINGLE n 1.092 0.0100 0.971 0.0180 +O6J C19 H15 SINGLE n 1.092 0.0100 0.971 0.0180 +O6J C19 H16 SINGLE n 1.092 0.0100 0.971 0.0180 +O6J C21 H17 SINGLE n 1.085 0.0150 0.937 0.0200 +O6J N09 H18 SINGLE n 1.013 0.0120 0.855 0.0200 +O6J N14 H19 SINGLE n 1.013 0.0120 0.881 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -119,79 +165,80 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -O6J C11 C10 C21 120.998 1.50 -O6J C11 C10 N09 119.237 2.41 -O6J C21 C10 N09 119.765 2.08 -O6J N14 C15 C16 125.270 1.50 -O6J N14 C15 C18 108.150 2.30 -O6J C16 C15 C18 126.580 1.50 -O6J C02 C01 H1 109.554 1.50 -O6J C02 C01 H2 109.554 1.50 -O6J C02 C01 H3 109.554 1.50 -O6J H1 C01 H2 109.380 1.50 -O6J H1 C01 H3 109.380 1.50 -O6J H2 C01 H3 109.380 1.50 -O6J C03 C02 C01 113.719 3.00 -O6J C03 C02 H4 108.758 1.50 -O6J C03 C02 H5 108.758 1.50 -O6J C01 C02 H4 108.918 1.50 -O6J C01 C02 H5 108.918 1.50 -O6J H4 C02 H5 107.763 1.50 -O6J C04 C03 C02 114.121 1.50 -O6J C04 C03 H6 108.891 1.50 -O6J C04 C03 H7 108.891 1.50 -O6J C02 C03 H6 108.653 1.50 -O6J C02 C03 H7 108.653 1.50 -O6J H6 C03 H7 107.646 1.50 -O6J C05 C04 C03 112.811 1.58 -O6J C05 C04 H8 109.334 1.50 -O6J C05 C04 H9 109.334 1.50 -O6J C03 C04 H8 108.963 1.50 -O6J C03 C04 H9 108.963 1.50 -O6J H8 C04 H9 107.852 1.50 -O6J S06 C05 C04 113.768 2.41 -O6J S06 C05 H10 107.782 1.90 -O6J S06 C05 H11 107.782 1.90 -O6J C04 C05 H10 109.242 1.50 -O6J C04 C05 H11 109.242 1.50 -O6J H10 C05 H11 108.043 1.50 -O6J C12 C11 C10 121.835 1.50 -O6J C12 C11 H12 119.458 1.50 -O6J C10 C11 H12 118.706 1.50 -O6J C13 C12 C11 117.690 1.50 -O6J C13 C12 H13 121.015 1.50 -O6J C11 C12 H13 121.295 1.50 -O6J N14 C13 C12 129.802 1.50 -O6J N14 C13 C20 108.016 1.50 -O6J C12 C13 C20 122.181 1.50 -O6J N17 C16 C15 178.257 1.50 -O6J C15 C18 C20 108.023 1.50 -O6J C15 C18 C19 127.940 1.50 -O6J C20 C18 C19 124.037 1.50 -O6J C18 C19 H14 109.818 1.50 -O6J C18 C19 H15 109.818 1.50 -O6J C18 C19 H16 109.818 1.50 -O6J H14 C19 H15 109.292 1.50 -O6J H14 C19 H16 109.292 1.50 -O6J H15 C19 H16 109.292 1.50 -O6J C13 C20 C18 107.625 1.50 -O6J C13 C20 C21 119.229 1.50 -O6J C18 C20 C21 133.146 1.50 -O6J C20 C21 C10 118.067 1.50 -O6J C20 C21 H17 120.818 1.50 -O6J C10 C21 H17 121.115 1.50 -O6J C10 N09 S06 124.452 3.00 -O6J C10 N09 H18 117.774 1.56 -O6J S06 N09 H18 117.756 1.59 -O6J C13 N14 C15 108.185 1.50 -O6J C13 N14 H19 125.726 1.50 -O6J C15 N14 H19 126.089 2.28 -O6J N09 S06 O07 106.966 1.72 -O6J N09 S06 C05 106.086 1.77 -O6J N09 S06 O08 106.966 1.72 -O6J O07 S06 C05 108.307 1.50 -O6J O07 S06 O08 119.208 1.50 -O6J C05 S06 O08 108.307 1.50 +O6J C11 C10 C21 121.046 1.50 +O6J C11 C10 N09 119.184 3.00 +O6J C21 C10 N09 119.770 3.00 +O6J N14 C15 C16 124.151 3.00 +O6J N14 C15 C18 108.678 1.50 +O6J C16 C15 C18 127.172 1.50 +O6J C02 C01 H1 109.544 1.50 +O6J C02 C01 H2 109.544 1.50 +O6J C02 C01 H3 109.544 1.50 +O6J H1 C01 H2 109.381 1.50 +O6J H1 C01 H3 109.381 1.50 +O6J H2 C01 H3 109.381 1.50 +O6J C03 C02 C01 114.014 3.00 +O6J C03 C02 H4 108.682 2.59 +O6J C03 C02 H5 108.682 2.59 +O6J C01 C02 H4 108.861 1.94 +O6J C01 C02 H5 108.861 1.94 +O6J H4 C02 H5 107.740 2.11 +O6J C04 C03 C02 114.378 1.50 +O6J C04 C03 H6 108.900 1.50 +O6J C04 C03 H7 108.900 1.50 +O6J C02 C03 H6 108.530 2.67 +O6J C02 C03 H7 108.530 2.67 +O6J H6 C03 H7 107.566 1.82 +O6J C05 C04 C03 113.070 2.10 +O6J C05 C04 H8 109.105 1.50 +O6J C05 C04 H9 109.105 1.50 +O6J C03 C04 H8 108.943 1.50 +O6J C03 C04 H9 108.943 1.50 +O6J H8 C04 H9 107.766 1.50 +O6J S06 C05 C04 113.105 3.00 +O6J S06 C05 H10 106.371 3.00 +O6J S06 C05 H11 106.371 3.00 +O6J C04 C05 H10 109.217 1.50 +O6J C04 C05 H11 109.217 1.50 +O6J H10 C05 H11 107.796 1.50 +O6J C12 C11 C10 121.725 1.50 +O6J C12 C11 H12 119.479 1.50 +O6J C10 C11 H12 118.797 1.50 +O6J C13 C12 C11 117.901 1.50 +O6J C13 C12 H13 121.001 1.50 +O6J C11 C12 H13 121.097 1.50 +O6J N14 C13 C12 129.850 1.50 +O6J N14 C13 C20 107.889 1.50 +O6J C12 C13 C20 122.261 1.50 +O6J N17 C16 C15 180.000 3.00 +O6J C15 C18 C20 107.669 1.65 +O6J C15 C18 C19 127.539 3.00 +O6J C20 C18 C19 124.792 1.59 +O6J C18 C19 H14 109.647 1.50 +O6J C18 C19 H15 109.647 1.50 +O6J C18 C19 H16 109.647 1.50 +O6J H14 C19 H15 109.319 1.50 +O6J H14 C19 H16 109.319 1.50 +O6J H15 C19 H16 109.319 1.50 +O6J C13 C20 C18 107.725 1.50 +O6J C13 C20 C21 119.012 1.50 +O6J C18 C20 C21 133.264 1.52 +O6J C20 C21 C10 118.055 1.50 +O6J C20 C21 H17 120.994 1.50 +O6J C10 C21 H17 120.951 1.50 +O6J C10 N09 S06 127.023 3.00 +O6J C10 N09 H18 118.510 3.00 +O6J S06 N09 H18 114.467 3.00 +O6J C13 N14 C15 108.039 3.00 +O6J C13 N14 H19 125.878 2.07 +O6J C15 N14 H19 126.083 3.00 +O6J N09 S06 O07 106.978 3.00 +O6J N09 S06 C05 107.076 1.50 +O6J N09 S06 O08 106.978 3.00 +O6J O07 S06 C05 108.056 1.50 +O6J O07 S06 O08 119.475 1.50 +O6J C05 S06 O08 108.056 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -202,25 +249,25 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -O6J const_39 N09 C10 C21 C20 180.000 10.0 2 -O6J sp2_sp2_1 C11 C10 N09 S06 180.000 5.0 2 -O6J const_sp2_sp2_3 N09 C10 C11 C12 180.000 5.0 2 -O6J sp2_sp3_1 C15 C18 C19 H14 150.000 10.0 6 -O6J const_31 C19 C18 C20 C13 180.000 10.0 2 -O6J const_17 C13 C20 C21 C10 0.000 10.0 2 -O6J sp2_sp3_8 C10 N09 S06 O07 120.000 10.0 6 -O6J other_tor_1 N17 C16 C15 N14 90.000 10.0 1 -O6J const_36 C16 C15 C18 C19 0.000 10.0 2 -O6J const_23 C16 C15 N14 C13 180.000 10.0 2 -O6J sp3_sp3_37 H1 C01 C02 C03 180.000 10.0 3 -O6J sp3_sp3_28 C01 C02 C03 C04 180.000 10.0 3 -O6J sp3_sp3_19 C02 C03 C04 C05 180.000 10.0 3 -O6J sp3_sp3_10 C03 C04 C05 S06 180.000 10.0 3 -O6J sp3_sp3_3 C04 C05 S06 N09 60.000 10.0 3 -O6J const_sp2_sp2_5 C10 C11 C12 C13 0.000 5.0 2 -O6J const_10 C11 C12 C13 N14 180.000 10.0 2 -O6J const_13 N14 C13 C20 C18 0.000 10.0 2 -O6J const_27 C12 C13 N14 C15 180.000 10.0 2 +O6J const_0 N09 C10 C21 C20 180.000 0.0 1 +O6J sp2_sp2_1 C11 C10 N09 S06 180.000 5.0 2 +O6J const_1 N09 C10 C11 C12 180.000 0.0 1 +O6J sp2_sp3_1 C15 C18 C19 H14 150.000 20.0 6 +O6J const_2 C19 C18 C20 C13 180.000 0.0 1 +O6J const_3 C13 C20 C21 C10 0.000 0.0 1 +O6J sp2_sp3_2 C10 N09 S06 O07 120.000 20.0 6 +O6J const_4 C16 C15 C18 C19 0.000 0.0 1 +O6J const_5 C16 C15 N14 C13 180.000 0.0 1 +O6J sp3_sp3_1 H1 C01 C02 C03 180.000 10.0 3 +O6J sp3_sp3_2 C01 C02 C03 C04 180.000 10.0 3 +O6J sp3_sp3_3 C02 C03 C04 C05 180.000 10.0 3 +O6J sp3_sp3_4 C03 C04 C05 S06 180.000 10.0 3 +O6J sp3_sp3_5 C04 C05 S06 N09 60.000 10.0 3 +O6J const_6 C10 C11 C12 C13 0.000 0.0 1 +O6J const_7 C11 C12 C13 N14 180.000 0.0 1 +O6J const_8 N14 C13 C20 C18 0.000 0.0 1 +O6J const_9 C12 C13 N14 C15 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -229,51 +276,77 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -O6J chir_1 S06 O07 O08 N09 both +O6J chir_1 S06 O07 O08 N09 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -O6J plan-1 C10 0.020 -O6J plan-1 C11 0.020 -O6J plan-1 C12 0.020 -O6J plan-1 C13 0.020 -O6J plan-1 C15 0.020 -O6J plan-1 C16 0.020 -O6J plan-1 C18 0.020 -O6J plan-1 C19 0.020 -O6J plan-1 C20 0.020 -O6J plan-1 C21 0.020 -O6J plan-1 H12 0.020 -O6J plan-1 H13 0.020 -O6J plan-1 H17 0.020 -O6J plan-1 H19 0.020 -O6J plan-1 N09 0.020 -O6J plan-1 N14 0.020 -O6J plan-2 C10 0.020 -O6J plan-2 H18 0.020 -O6J plan-2 N09 0.020 -O6J plan-2 S06 0.020 +O6J plan-1 C10 0.020 +O6J plan-1 C11 0.020 +O6J plan-1 C12 0.020 +O6J plan-1 C13 0.020 +O6J plan-1 C18 0.020 +O6J plan-1 C20 0.020 +O6J plan-1 C21 0.020 +O6J plan-1 H12 0.020 +O6J plan-1 H13 0.020 +O6J plan-1 H17 0.020 +O6J plan-1 N09 0.020 +O6J plan-1 N14 0.020 +O6J plan-2 C12 0.020 +O6J plan-2 C13 0.020 +O6J plan-2 C15 0.020 +O6J plan-2 C16 0.020 +O6J plan-2 C18 0.020 +O6J plan-2 C19 0.020 +O6J plan-2 C20 0.020 +O6J plan-2 C21 0.020 +O6J plan-2 H19 0.020 +O6J plan-2 N14 0.020 +O6J plan-3 C10 0.020 +O6J plan-3 H18 0.020 +O6J plan-3 N09 0.020 +O6J plan-3 S06 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +O6J ring-1 C10 YES +O6J ring-1 C11 YES +O6J ring-1 C12 YES +O6J ring-1 C13 YES +O6J ring-1 C20 YES +O6J ring-1 C21 YES +O6J ring-2 C15 YES +O6J ring-2 C13 YES +O6J ring-2 C18 YES +O6J ring-2 C20 YES +O6J ring-2 N14 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -O6J SMILES ACDLabs 12.01 c1(cc2c(cc1)nc(c2C)C#N)NS(CCCCC)(=O)=O -O6J InChI InChI 1.03 InChI=1S/C15H19N3O2S/c1-3-4-5-8-21(19,20)18-12-6-7-14-13(9-12)11(2)15(10-16)17-14/h6-7,9,17-18H,3-5,8H2,1-2H3 -O6J InChIKey InChI 1.03 YSEFPNYCRCSWGW-UHFFFAOYSA-N -O6J SMILES_CANONICAL CACTVS 3.385 CCCCC[S](=O)(=O)Nc1ccc2[nH]c(C#N)c(C)c2c1 -O6J SMILES CACTVS 3.385 CCCCC[S](=O)(=O)Nc1ccc2[nH]c(C#N)c(C)c2c1 -O6J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CCCCCS(=O)(=O)Nc1ccc2c(c1)c(c([nH]2)C#N)C -O6J SMILES "OpenEye OEToolkits" 2.0.7 CCCCCS(=O)(=O)Nc1ccc2c(c1)c(c([nH]2)C#N)C +O6J SMILES ACDLabs 12.01 "c1(cc2c(cc1)nc(c2C)C#N)NS(CCCCC)(=O)=O" +O6J InChI InChI 1.03 "InChI=1S/C15H19N3O2S/c1-3-4-5-8-21(19,20)18-12-6-7-14-13(9-12)11(2)15(10-16)17-14/h6-7,9,17-18H,3-5,8H2,1-2H3" +O6J InChIKey InChI 1.03 YSEFPNYCRCSWGW-UHFFFAOYSA-N +O6J SMILES_CANONICAL CACTVS 3.385 "CCCCC[S](=O)(=O)Nc1ccc2[nH]c(C#N)c(C)c2c1" +O6J SMILES CACTVS 3.385 "CCCCC[S](=O)(=O)Nc1ccc2[nH]c(C#N)c(C)c2c1" +O6J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCS(=O)(=O)Nc1ccc2c(c1)c(c([nH]2)C#N)C" +O6J SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCS(=O)(=O)Nc1ccc2c(c1)c(c([nH]2)C#N)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -O6J acedrg 243 "dictionary generator" -O6J acedrg_database 11 "data source" -O6J rdkit 2017.03.2 "Chemoinformatics tool" -O6J refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +O6J acedrg 326 "dictionary generator" +O6J acedrg_database 12 "data source" +O6J rdkit 2023.03.3 "Chemoinformatics tool" +O6J servalcat 0.4.120 'optimization tool' diff --git a/o/O6M.cif b/o/O6M.cif index 8d337832b..8a8966143 100644 --- a/o/O6M.cif +++ b/o/O6M.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,103 +7,146 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -O6M O6M 3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)benzene-1-sulfonamide NON-POLYMER 36 24 . -# +O6M O6M "3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)benzene-1-sulfonamide" NON-POLYMER 36 24 . + data_comp_O6M -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -O6M C10 C CR6 0 29.753 29.709 60.515 -O6M C11 C CSP 0 28.872 29.618 59.379 -O6M C12 C CR16 0 30.634 30.778 60.633 -O6M C14 C CR15 0 32.181 31.846 67.618 -O6M C15 C CR5 0 30.855 32.200 67.746 -O6M C16 C CSP 0 30.108 32.125 68.955 -O6M C1 C CH3 0 27.952 33.264 66.834 -O6M C2 C CR6 0 29.161 33.126 65.953 -O6M C3 C CR16 0 29.103 33.468 64.605 -O6M C4 C CR16 0 30.211 33.349 63.766 -O6M C5 C CR6 0 31.415 32.879 64.248 -O6M N1 N NH1 0 32.552 32.758 63.403 -O6M S1 S S3 0 32.596 32.230 61.860 -O6M O1 O O 0 33.920 31.736 61.641 -O6M O2 O O 0 32.109 33.306 61.054 -O6M C6 C CR6 0 31.481 30.875 61.727 -O6M C7 C CR16 0 31.465 29.894 62.708 -O6M C8 C CR16 0 30.584 28.829 62.589 -O6M C9 C CR16 0 29.730 28.729 61.502 -O6M N2 N NSP 0 28.219 29.474 58.439 -O6M C13 C CR56 0 31.495 32.534 65.592 -O6M N3 N NR5 0 32.560 32.049 66.321 -O6M N4 N NSP 0 29.536 32.162 69.957 -O6M C17 C CR56 0 30.391 32.646 66.460 -O6M H1 H H 0 30.646 31.436 59.965 -O6M H2 H H 0 32.748 31.518 68.293 -O6M H3 H H 0 28.176 33.807 67.607 -O6M H4 H H 0 27.665 32.385 67.130 -O6M H5 H H 0 27.232 33.689 66.340 -O6M H6 H H 0 28.283 33.791 64.254 -O6M H7 H H 0 30.136 33.591 62.859 -O6M H8 H H 0 33.308 32.992 63.745 -O6M H9 H H 0 32.039 29.955 63.451 -O6M H10 H H 0 30.567 28.163 63.258 -O6M H11 H H 0 29.139 28.000 61.435 -O6M H12 H H 0 33.363 31.892 66.004 +O6M C10 C1 C CR6 0 4.264 1.548 -0.922 +O6M C11 C2 C CSP 0 5.168 2.658 -0.756 +O6M C12 C3 C CR16 0 3.807 0.848 0.187 +O6M C14 C4 C CR15 0 -3.296 -2.652 0.349 +O6M C15 C5 C CR5 0 -3.829 -1.381 0.239 +O6M C16 C6 C CSP 0 -5.199 -1.123 -0.038 +O6M C1 C7 C CH3 0 -3.826 1.877 0.233 +O6M C2 C8 C CR6 0 -2.649 0.969 0.470 +O6M C3 C9 C CR16 0 -1.397 1.510 0.724 +O6M C4 C10 C CR16 0 -0.280 0.727 0.949 +O6M C5 C11 C CR6 0 -0.352 -0.662 0.940 +O6M N1 N1 N NH1 0 0.797 -1.513 1.171 +O6M S1 S1 S S3 0 2.364 -1.099 1.437 +O6M O1 O1 O O 0 2.370 -0.227 2.571 +O6M O2 O2 O O 0 3.084 -2.333 1.506 +O6M C6 C12 C CR6 0 2.936 -0.216 0.027 +O6M C7 C13 C CR16 0 2.518 -0.600 -1.236 +O6M C8 C14 C CR16 0 2.976 0.101 -2.339 +O6M C9 C15 C CR16 0 3.845 1.170 -2.192 +O6M N2 N2 N NSP 0 5.884 3.539 -0.624 +O6M C13 C16 C CR56 0 -1.594 -1.231 0.689 +O6M N3 N3 N NH1 0 -1.962 -2.556 0.618 +O6M N4 N4 N NSP 0 -6.301 -0.916 -0.261 +O6M C17 C17 C CR56 0 -2.759 -0.440 0.452 +O6M H1 H1 H H 0 4.092 1.105 1.052 +O6M H2 H2 H H 0 -3.773 -3.454 0.255 +O6M H3 H3 H H 0 -4.358 1.533 -0.501 +O6M H4 H4 H H 0 -3.519 2.770 0.011 +O6M H5 H5 H H 0 -4.371 1.915 1.034 +O6M H6 H6 H H 0 -1.315 2.456 0.738 +O6M H7 H7 H H 0 0.547 1.144 1.116 +O6M H8 H8 H H 0 0.661 -2.371 1.176 +O6M H9 H9 H H 0 1.930 -1.322 -1.344 +O6M H10 H10 H H 0 2.693 -0.154 -3.202 +O6M H11 H11 H H 0 4.148 1.636 -2.953 +O6M H12 H12 H H 0 -1.431 -3.242 0.727 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +O6M C10 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|H<1>,1|S<4>} +O6M C11 C(C[6a]C[6a]2)(N) +O6M C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +O6M C14 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>} +O6M C15 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN){1|C<4>,1|H<1>,2|C<3>} +O6M C16 C(C[5a]C[5a,6a]C[5a])(N) +O6M C1 C(C[6a]C[5a,6a]C[6a])(H)3 +O6M C2 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(CH3){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +O6M C3 C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(H){1|N<3>,2|C<3>} +O6M C4 C[6a](C[6a]C[5a,6a]N)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +O6M C5 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(NHS){2|H<1>,3|C<3>} +O6M N1 N(C[6a]C[5a,6a]C[6a])(SC[6a]OO)(H) +O6M S1 S(C[6a]C[6a]2)(NC[6a]H)(O)2 +O6M O1 O(SC[6a]NO) +O6M O2 O(SC[6a]NO) +O6M C6 C[6a](C[6a]C[6a]H)2(SNOO){1|C<2>,1|C<3>,1|H<1>} +O6M C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +O6M C8 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|S<4>} +O6M C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +O6M N2 N(CC[6a]) +O6M C13 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]N)(N[5a]C[5a]H){1|C<2>,1|C<3>,1|C<4>,2|H<1>} +O6M N3 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<2>,1|N<3>,2|C<3>} +O6M N4 N(CC[5a]) +O6M C17 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]C){1|C<3>,1|N<3>,3|H<1>} +O6M H1 H(C[6a]C[6a]2) +O6M H2 H(C[5a]C[5a]N[5a]) +O6M H3 H(CC[6a]HH) +O6M H4 H(CC[6a]HH) +O6M H5 H(CC[6a]HH) +O6M H6 H(C[6a]C[6a]2) +O6M H7 H(C[6a]C[6a]2) +O6M H8 H(NC[6a]S) +O6M H9 H(C[6a]C[6a]2) +O6M H10 H(C[6a]C[6a]2) +O6M H11 H(C[6a]C[6a]2) +O6M H12 H(N[5a]C[5a,6a]C[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -O6M C11 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -O6M C10 C11 SINGLE n 1.441 0.0104 1.441 0.0104 -O6M C10 C9 DOUBLE y 1.387 0.0100 1.387 0.0100 -O6M C10 C12 SINGLE y 1.387 0.0104 1.387 0.0104 -O6M C8 C9 SINGLE y 1.382 0.0100 1.382 0.0100 -O6M C12 C6 DOUBLE y 1.384 0.0100 1.384 0.0100 -O6M C7 C8 DOUBLE y 1.383 0.0100 1.383 0.0100 -O6M C6 C7 SINGLE y 1.384 0.0100 1.384 0.0100 -O6M S1 C6 SINGLE n 1.758 0.0100 1.758 0.0100 -O6M S1 O2 DOUBLE n 1.430 0.0100 1.430 0.0100 -O6M S1 O1 DOUBLE n 1.430 0.0100 1.430 0.0100 -O6M N1 S1 SINGLE n 1.629 0.0114 1.629 0.0114 -O6M C5 N1 SINGLE n 1.419 0.0128 1.419 0.0128 -O6M C4 C5 SINGLE y 1.376 0.0100 1.376 0.0100 -O6M C3 C4 DOUBLE y 1.394 0.0118 1.394 0.0118 -O6M C5 C13 DOUBLE y 1.386 0.0100 1.386 0.0100 -O6M C2 C3 SINGLE y 1.384 0.0144 1.384 0.0144 -O6M C13 N3 SINGLE y 1.377 0.0100 1.377 0.0100 -O6M C13 C17 SINGLE y 1.403 0.0100 1.403 0.0100 -O6M C2 C17 DOUBLE y 1.404 0.0122 1.404 0.0122 -O6M C1 C2 SINGLE n 1.501 0.0100 1.501 0.0100 -O6M C14 N3 SINGLE y 1.364 0.0124 1.364 0.0124 -O6M C15 C17 SINGLE y 1.438 0.0100 1.438 0.0100 -O6M C14 C15 DOUBLE y 1.379 0.0200 1.379 0.0200 -O6M C15 C16 SINGLE n 1.423 0.0100 1.423 0.0100 -O6M C16 N4 TRIPLE n 1.149 0.0200 1.149 0.0200 -O6M C12 H1 SINGLE n 1.082 0.0130 0.938 0.0102 -O6M C14 H2 SINGLE n 1.082 0.0130 0.941 0.0142 -O6M C1 H3 SINGLE n 1.089 0.0100 0.971 0.0120 -O6M C1 H4 SINGLE n 1.089 0.0100 0.971 0.0120 -O6M C1 H5 SINGLE n 1.089 0.0100 0.971 0.0120 -O6M C3 H6 SINGLE n 1.082 0.0130 0.948 0.0200 -O6M C4 H7 SINGLE n 1.082 0.0130 0.942 0.0123 -O6M N1 H8 SINGLE n 1.016 0.0100 0.862 0.0200 -O6M C7 H9 SINGLE n 1.082 0.0130 0.940 0.0163 -O6M C8 H10 SINGLE n 1.082 0.0130 0.944 0.0165 -O6M C9 H11 SINGLE n 1.082 0.0130 0.941 0.0168 -O6M N3 H12 SINGLE n 1.016 0.0100 0.878 0.0200 +O6M C11 N2 TRIPLE n 1.143 0.0104 1.143 0.0104 +O6M C10 C11 SINGLE n 1.441 0.0105 1.441 0.0105 +O6M C10 C9 DOUBLE y 1.389 0.0109 1.389 0.0109 +O6M C10 C12 SINGLE y 1.390 0.0100 1.390 0.0100 +O6M C8 C9 SINGLE y 1.382 0.0121 1.382 0.0121 +O6M C12 C6 DOUBLE y 1.385 0.0101 1.385 0.0101 +O6M C7 C8 DOUBLE y 1.384 0.0100 1.384 0.0100 +O6M C6 C7 SINGLE y 1.386 0.0100 1.386 0.0100 +O6M S1 C6 SINGLE n 1.755 0.0114 1.755 0.0114 +O6M S1 O2 DOUBLE n 1.430 0.0100 1.430 0.0100 +O6M S1 O1 DOUBLE n 1.430 0.0100 1.430 0.0100 +O6M N1 S1 SINGLE n 1.639 0.0100 1.639 0.0100 +O6M C5 N1 SINGLE n 1.423 0.0194 1.423 0.0194 +O6M C4 C5 SINGLE y 1.389 0.0151 1.389 0.0151 +O6M C3 C4 DOUBLE y 1.384 0.0100 1.384 0.0100 +O6M C5 C13 DOUBLE y 1.386 0.0100 1.386 0.0100 +O6M C2 C3 SINGLE y 1.387 0.0100 1.387 0.0100 +O6M C13 N3 SINGLE y 1.375 0.0100 1.375 0.0100 +O6M C13 C17 SINGLE y 1.420 0.0171 1.420 0.0171 +O6M C2 C17 DOUBLE y 1.405 0.0122 1.405 0.0122 +O6M C1 C2 SINGLE n 1.502 0.0100 1.502 0.0100 +O6M C14 N3 SINGLE y 1.365 0.0124 1.365 0.0124 +O6M C15 C17 SINGLE y 1.428 0.0200 1.428 0.0200 +O6M C14 C15 DOUBLE y 1.385 0.0142 1.385 0.0142 +O6M C15 C16 SINGLE n 1.421 0.0100 1.421 0.0100 +O6M C16 N4 TRIPLE n 1.143 0.0100 1.143 0.0100 +O6M C12 H1 SINGLE n 1.085 0.0150 0.947 0.0200 +O6M C14 H2 SINGLE n 1.085 0.0150 0.938 0.0112 +O6M C1 H3 SINGLE n 1.092 0.0100 0.970 0.0125 +O6M C1 H4 SINGLE n 1.092 0.0100 0.970 0.0125 +O6M C1 H5 SINGLE n 1.092 0.0100 0.970 0.0125 +O6M C3 H6 SINGLE n 1.085 0.0150 0.950 0.0200 +O6M C4 H7 SINGLE n 1.085 0.0150 0.942 0.0141 +O6M N1 H8 SINGLE n 1.013 0.0120 0.871 0.0200 +O6M C7 H9 SINGLE n 1.085 0.0150 0.937 0.0168 +O6M C8 H10 SINGLE n 1.085 0.0150 0.944 0.0172 +O6M C9 H11 SINGLE n 1.085 0.0150 0.943 0.0163 +O6M N3 H12 SINGLE n 1.013 0.0120 0.875 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -112,68 +154,69 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -O6M C11 C10 C9 120.293 1.50 -O6M C11 C10 C12 120.143 1.50 -O6M C9 C10 C12 119.564 1.50 -O6M N2 C11 C10 177.968 1.50 -O6M C10 C12 C6 120.797 1.50 -O6M C10 C12 H1 119.271 1.50 -O6M C6 C12 H1 119.932 1.50 -O6M N3 C14 C15 107.867 1.50 -O6M N3 C14 H2 124.781 1.50 -O6M C15 C14 H2 127.352 1.50 -O6M C17 C15 C14 108.032 1.50 -O6M C17 C15 C16 126.680 1.50 -O6M C14 C15 C16 125.288 2.24 -O6M C15 C16 N4 178.257 1.50 -O6M C2 C1 H3 109.470 1.50 -O6M C2 C1 H4 109.470 1.50 -O6M C2 C1 H5 109.470 1.50 -O6M H3 C1 H4 109.424 1.50 -O6M H3 C1 H5 109.424 1.50 -O6M H4 C1 H5 109.424 1.50 -O6M C3 C2 C17 117.653 1.50 -O6M C3 C2 C1 121.086 1.66 -O6M C17 C2 C1 121.262 1.50 -O6M C4 C3 C2 122.291 1.50 -O6M C4 C3 H6 119.461 1.50 -O6M C2 C3 H6 118.248 1.50 -O6M C5 C4 C3 121.561 1.50 -O6M C5 C4 H7 119.032 1.50 -O6M C3 C4 H7 119.406 1.50 -O6M N1 C5 C4 119.942 2.08 -O6M N1 C5 C13 121.448 2.29 -O6M C4 C5 C13 118.610 1.50 -O6M S1 N1 C5 124.688 3.00 -O6M S1 N1 H8 117.401 1.99 -O6M C5 N1 H8 117.911 2.27 -O6M C6 S1 O2 108.260 1.50 -O6M C6 S1 O1 108.260 1.50 -O6M C6 S1 N1 106.766 1.50 -O6M O2 S1 O1 119.445 1.50 -O6M O2 S1 N1 106.781 2.46 -O6M O1 S1 N1 106.781 2.46 -O6M C12 C6 C7 120.638 1.50 -O6M C12 C6 S1 119.605 1.50 -O6M C7 C6 S1 119.757 1.50 -O6M C8 C7 C6 119.123 1.50 -O6M C8 C7 H9 120.429 1.50 -O6M C6 C7 H9 120.448 1.50 -O6M C9 C8 C7 120.491 1.50 -O6M C9 C8 H10 119.810 1.50 -O6M C7 C8 H10 119.699 1.50 -O6M C10 C9 C8 119.387 1.50 -O6M C10 C9 H11 120.547 1.50 -O6M C8 C9 H11 120.066 1.50 -O6M C5 C13 N3 130.794 1.78 -O6M C5 C13 C17 121.318 1.50 -O6M N3 C13 C17 107.888 1.50 -O6M C13 N3 C14 108.974 1.50 -O6M C13 N3 H12 125.862 1.93 -O6M C14 N3 H12 125.164 1.77 -O6M C13 C17 C2 118.567 1.50 -O6M C13 C17 C15 107.239 1.50 -O6M C2 C17 C15 134.194 3.00 +O6M C11 C10 C9 120.372 1.50 +O6M C11 C10 C12 120.228 1.50 +O6M C9 C10 C12 119.400 1.50 +O6M N2 C11 C10 180.000 3.00 +O6M C10 C12 C6 120.672 1.50 +O6M C10 C12 H1 119.445 1.50 +O6M C6 C12 H1 119.882 1.50 +O6M N3 C14 C15 108.089 3.00 +O6M N3 C14 H2 125.513 1.81 +O6M C15 C14 H2 126.397 3.00 +O6M C17 C15 C14 107.853 1.50 +O6M C17 C15 C16 126.000 2.00 +O6M C14 C15 C16 126.148 3.00 +O6M C15 C16 N4 180.000 3.00 +O6M C2 C1 H3 109.601 1.50 +O6M C2 C1 H4 109.601 1.50 +O6M C2 C1 H5 109.601 1.50 +O6M H3 C1 H4 109.392 1.50 +O6M H3 C1 H5 109.392 1.50 +O6M H4 C1 H5 109.392 1.50 +O6M C3 C2 C17 117.384 1.50 +O6M C3 C2 C1 120.715 1.50 +O6M C17 C2 C1 121.901 1.50 +O6M C4 C3 C2 122.025 1.50 +O6M C4 C3 H6 119.853 1.50 +O6M C2 C3 H6 118.122 1.50 +O6M C5 C4 C3 121.376 1.50 +O6M C5 C4 H7 119.001 1.50 +O6M C3 C4 H7 119.623 1.50 +O6M N1 C5 C4 120.133 3.00 +O6M N1 C5 C13 121.616 3.00 +O6M C4 C5 C13 118.251 1.50 +O6M S1 N1 C5 122.934 3.00 +O6M S1 N1 H8 118.148 3.00 +O6M C5 N1 H8 118.918 3.00 +O6M C6 S1 O2 108.386 1.50 +O6M C6 S1 O1 108.386 1.50 +O6M C6 S1 N1 107.381 1.50 +O6M O2 S1 O1 119.362 1.50 +O6M O2 S1 N1 106.442 3.00 +O6M O1 S1 N1 106.442 3.00 +O6M C12 C6 C7 121.513 1.50 +O6M C12 C6 S1 119.153 1.50 +O6M C7 C6 S1 119.335 1.50 +O6M C8 C7 C6 119.009 1.50 +O6M C8 C7 H9 120.496 1.50 +O6M C6 C7 H9 120.496 1.50 +O6M C9 C8 C7 120.337 1.50 +O6M C9 C8 H10 119.878 1.50 +O6M C7 C8 H10 119.786 1.50 +O6M C10 C9 C8 119.069 1.50 +O6M C10 C9 H11 120.680 1.50 +O6M C8 C9 H11 120.251 1.50 +O6M C5 C13 N3 130.658 2.51 +O6M C5 C13 C17 121.480 1.67 +O6M N3 C13 C17 107.861 1.50 +O6M C13 N3 C14 108.968 1.50 +O6M C13 N3 H12 125.862 1.50 +O6M C14 N3 H12 125.170 3.00 +O6M C13 C17 C2 119.483 1.95 +O6M C13 C17 C15 107.229 1.50 +O6M C2 C17 C15 133.288 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -184,28 +227,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -O6M other_tor_1 N2 C11 C10 C9 90.000 10.0 1 -O6M const_sp2_sp2_3 C11 C10 C9 C8 180.000 5.0 2 -O6M const_55 C11 C10 C12 C6 180.000 10.0 2 -O6M sp2_sp2_1 C4 C5 N1 S1 180.000 5.0 2 -O6M const_52 N3 C13 C5 N1 0.000 10.0 2 -O6M sp2_sp3_8 C5 N1 S1 O2 120.000 10.0 6 -O6M sp2_sp3_1 C12 C6 S1 O2 150.000 10.0 6 -O6M const_15 S1 C6 C7 C8 180.000 10.0 2 -O6M const_sp2_sp2_9 C6 C7 C8 C9 0.000 5.0 2 -O6M const_sp2_sp2_5 C7 C8 C9 C10 0.000 5.0 2 -O6M const_27 C5 C13 N3 C14 180.000 10.0 2 -O6M const_29 C5 C13 C17 C2 0.000 10.0 2 -O6M const_18 C10 C12 C6 S1 180.000 10.0 2 -O6M const_21 C15 C14 N3 C13 0.000 10.0 2 -O6M const_62 N3 C14 C15 C16 180.000 10.0 2 -O6M const_35 C16 C15 C17 C13 180.000 10.0 2 -O6M other_tor_3 N4 C16 C15 C17 90.000 10.0 1 -O6M sp2_sp3_13 C3 C2 C1 H3 150.000 10.0 6 -O6M const_58 C13 C17 C2 C1 180.000 10.0 2 -O6M const_39 C1 C2 C3 C4 180.000 10.0 2 -O6M const_41 C2 C3 C4 C5 0.000 10.0 2 -O6M const_46 C3 C4 C5 N1 180.000 10.0 2 +O6M const_0 C11 C10 C9 C8 180.000 0.0 1 +O6M const_1 C11 C10 C12 C6 180.000 0.0 1 +O6M sp2_sp2_1 C4 C5 N1 S1 180.000 5.0 2 +O6M const_2 N3 C13 C5 N1 0.000 0.0 1 +O6M sp2_sp3_1 C5 N1 S1 O2 120.000 20.0 6 +O6M sp2_sp3_2 C12 C6 S1 O2 150.000 20.0 6 +O6M const_3 S1 C6 C7 C8 180.000 0.0 1 +O6M const_4 C6 C7 C8 C9 0.000 0.0 1 +O6M const_5 C7 C8 C9 C10 0.000 0.0 1 +O6M const_6 C5 C13 N3 C14 180.000 0.0 1 +O6M const_7 C5 C13 C17 C2 0.000 0.0 1 +O6M const_8 C10 C12 C6 S1 180.000 0.0 1 +O6M const_9 C15 C14 N3 C13 0.000 0.0 1 +O6M const_10 N3 C14 C15 C16 180.000 0.0 1 +O6M const_11 C16 C15 C17 C13 180.000 0.0 1 +O6M sp2_sp3_3 C3 C2 C1 H3 150.000 20.0 6 +O6M const_12 C13 C17 C2 C1 180.000 0.0 1 +O6M const_13 C1 C2 C3 C4 180.000 0.0 1 +O6M const_14 C2 C3 C4 C5 0.000 0.0 1 +O6M const_15 C3 C4 C5 N1 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -214,63 +256,95 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -O6M chir_1 S1 O2 O1 N1 both +O6M chir_1 S1 O2 O1 N1 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -O6M plan-1 C1 0.020 -O6M plan-1 C13 0.020 -O6M plan-1 C14 0.020 -O6M plan-1 C15 0.020 -O6M plan-1 C16 0.020 -O6M plan-1 C17 0.020 -O6M plan-1 C2 0.020 -O6M plan-1 C3 0.020 -O6M plan-1 C4 0.020 -O6M plan-1 C5 0.020 -O6M plan-1 H12 0.020 -O6M plan-1 H2 0.020 -O6M plan-1 H6 0.020 -O6M plan-1 H7 0.020 -O6M plan-1 N1 0.020 -O6M plan-1 N3 0.020 -O6M plan-2 C10 0.020 -O6M plan-2 C11 0.020 -O6M plan-2 C12 0.020 -O6M plan-2 C6 0.020 -O6M plan-2 C7 0.020 -O6M plan-2 C8 0.020 -O6M plan-2 C9 0.020 -O6M plan-2 H1 0.020 -O6M plan-2 H10 0.020 -O6M plan-2 H11 0.020 -O6M plan-2 H9 0.020 -O6M plan-2 S1 0.020 -O6M plan-3 C5 0.020 -O6M plan-3 H8 0.020 -O6M plan-3 N1 0.020 -O6M plan-3 S1 0.020 +O6M plan-1 C10 0.020 +O6M plan-1 C11 0.020 +O6M plan-1 C12 0.020 +O6M plan-1 C6 0.020 +O6M plan-1 C7 0.020 +O6M plan-1 C8 0.020 +O6M plan-1 C9 0.020 +O6M plan-1 H1 0.020 +O6M plan-1 H10 0.020 +O6M plan-1 H11 0.020 +O6M plan-1 H9 0.020 +O6M plan-1 S1 0.020 +O6M plan-2 C1 0.020 +O6M plan-2 C13 0.020 +O6M plan-2 C15 0.020 +O6M plan-2 C17 0.020 +O6M plan-2 C2 0.020 +O6M plan-2 C3 0.020 +O6M plan-2 C4 0.020 +O6M plan-2 C5 0.020 +O6M plan-2 H6 0.020 +O6M plan-2 H7 0.020 +O6M plan-2 N1 0.020 +O6M plan-2 N3 0.020 +O6M plan-3 C13 0.020 +O6M plan-3 C14 0.020 +O6M plan-3 C15 0.020 +O6M plan-3 C16 0.020 +O6M plan-3 C17 0.020 +O6M plan-3 C2 0.020 +O6M plan-3 C5 0.020 +O6M plan-3 H12 0.020 +O6M plan-3 H2 0.020 +O6M plan-3 N3 0.020 +O6M plan-4 C5 0.020 +O6M plan-4 H8 0.020 +O6M plan-4 N1 0.020 +O6M plan-4 S1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +O6M ring-1 C10 YES +O6M ring-1 C12 YES +O6M ring-1 C6 YES +O6M ring-1 C7 YES +O6M ring-1 C8 YES +O6M ring-1 C9 YES +O6M ring-2 C2 YES +O6M ring-2 C3 YES +O6M ring-2 C4 YES +O6M ring-2 C5 YES +O6M ring-2 C13 YES +O6M ring-2 C17 YES +O6M ring-3 C14 YES +O6M ring-3 C15 YES +O6M ring-3 C13 YES +O6M ring-3 N3 YES +O6M ring-3 C17 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -O6M SMILES ACDLabs 12.01 c1(cccc(c1)S(Nc2ccc(C)c3c(cnc23)C#N)(=O)=O)C#N -O6M InChI InChI 1.03 InChI=1S/C17H12N4O2S/c1-11-5-6-15(17-16(11)13(9-19)10-20-17)21-24(22,23)14-4-2-3-12(7-14)8-18/h2-7,10,20-21H,1H3 -O6M InChIKey InChI 1.03 LWGUASZLXHYWIV-UHFFFAOYSA-N -O6M SMILES_CANONICAL CACTVS 3.385 Cc1ccc(N[S](=O)(=O)c2cccc(c2)C#N)c3[nH]cc(C#N)c13 -O6M SMILES CACTVS 3.385 Cc1ccc(N[S](=O)(=O)c2cccc(c2)C#N)c3[nH]cc(C#N)c13 -O6M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1ccc(c2c1c(c[nH]2)C#N)NS(=O)(=O)c3cccc(c3)C#N -O6M SMILES "OpenEye OEToolkits" 2.0.7 Cc1ccc(c2c1c(c[nH]2)C#N)NS(=O)(=O)c3cccc(c3)C#N +O6M SMILES ACDLabs 12.01 "c1(cccc(c1)S(Nc2ccc(C)c3c(cnc23)C#N)(=O)=O)C#N" +O6M InChI InChI 1.03 "InChI=1S/C17H12N4O2S/c1-11-5-6-15(17-16(11)13(9-19)10-20-17)21-24(22,23)14-4-2-3-12(7-14)8-18/h2-7,10,20-21H,1H3" +O6M InChIKey InChI 1.03 LWGUASZLXHYWIV-UHFFFAOYSA-N +O6M SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(N[S](=O)(=O)c2cccc(c2)C#N)c3[nH]cc(C#N)c13" +O6M SMILES CACTVS 3.385 "Cc1ccc(N[S](=O)(=O)c2cccc(c2)C#N)c3[nH]cc(C#N)c13" +O6M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c2c1c(c[nH]2)C#N)NS(=O)(=O)c3cccc(c3)C#N" +O6M SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c2c1c(c[nH]2)C#N)NS(=O)(=O)c3cccc(c3)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -O6M acedrg 243 "dictionary generator" -O6M acedrg_database 11 "data source" -O6M rdkit 2017.03.2 "Chemoinformatics tool" -O6M refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +O6M acedrg 326 "dictionary generator" +O6M acedrg_database 12 "data source" +O6M rdkit 2023.03.3 "Chemoinformatics tool" +O6M servalcat 0.4.120 'optimization tool' diff --git a/o/O6Y.cif b/o/O6Y.cif index 8465a1be8..48b309dc9 100644 --- a/o/O6Y.cif +++ b/o/O6Y.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,121 +7,173 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -O6Y O6Y 2-methyl-4-{4-[2-(morpholin-4-yl)-2-oxoethyl]phenoxy}benzonitrile NON-POLYMER 45 25 . -# +O6Y O6Y "2-methyl-4-{4-[2-(morpholin-4-yl)-2-oxoethyl]phenoxy}benzonitrile" NON-POLYMER 45 25 . + data_comp_O6Y -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -O6Y C11 C CR6 0 20.074 -8.886 1.529 -O6Y C12 C CR16 0 21.262 -8.299 1.922 -O6Y C13 C CR16 0 21.609 -7.058 1.405 -O6Y C14 C CR6 0 20.797 -6.398 0.490 -O6Y C15 C CR16 0 19.613 -7.019 0.109 -O6Y C16 C CR16 0 19.248 -8.258 0.618 -O6Y C17 C CH2 0 21.183 -5.053 -0.066 -O6Y C21 C CH2 0 20.311 -1.411 0.924 -O6Y C22 C CH2 0 21.424 -0.445 1.262 -O6Y C24 C CH2 0 22.721 -1.225 -0.529 -O6Y C25 C CH2 0 21.654 -2.224 -0.917 -O6Y C01 C CH3 0 20.198 -13.973 4.867 -O6Y C02 C CR6 0 20.005 -12.477 4.760 -O6Y C03 C CR16 0 19.914 -11.916 3.493 -O6Y C04 C CR6 0 19.741 -10.555 3.322 -O6Y C05 C CR16 0 19.638 -9.718 4.418 -O6Y C06 C CR16 0 19.728 -10.250 5.692 -O6Y C07 C CR6 0 19.908 -11.622 5.880 -O6Y C08 C CSP 0 19.993 -12.135 7.225 -O6Y C18 C C 0 20.639 -3.867 0.723 -O6Y N09 N NSP 0 20.101 -12.499 8.309 -O6Y N20 N NR6 0 20.870 -2.604 0.268 -O6Y O10 O O2 0 19.658 -10.131 1.995 -O6Y O19 O O 0 20.005 -4.079 1.759 -O6Y O23 O O2 0 22.168 -0.073 0.104 -O6Y H1 H H 0 21.827 -8.729 2.542 -O6Y H2 H H 0 22.417 -6.655 1.678 -O6Y H3 H H 0 19.044 -6.590 -0.509 -O6Y H4 H H 0 18.441 -8.664 0.347 -O6Y H5 H H 0 20.861 -4.993 -0.985 -O6Y H6 H H 0 22.156 -4.995 -0.089 -O6Y H7 H H 0 19.835 -1.656 1.741 -O6Y H8 H H 0 19.675 -0.977 0.320 -O6Y H9 H H 0 21.041 0.359 1.670 -O6Y H10 H H 0 22.027 -0.861 1.914 -O6Y H11 H H 0 23.208 -0.945 -1.333 -O6Y H12 H H 0 23.360 -1.652 0.080 -O6Y H13 H H 0 22.078 -3.006 -1.319 -O6Y H14 H H 0 21.061 -1.824 -1.584 -O6Y H15 H H 0 20.493 -14.214 5.759 -O6Y H16 H H 0 20.867 -14.258 4.224 -O6Y H17 H H 0 19.359 -14.422 4.675 -O6Y H18 H H 0 19.976 -12.481 2.738 -O6Y H19 H H 0 19.518 -8.791 4.303 -O6Y H20 H H 0 19.664 -9.678 6.438 +O6Y C11 C1 C CR6 0 20.106 -8.605 1.699 +O6Y C12 C2 C CR16 0 21.298 -8.226 2.281 +O6Y C13 C3 C CR16 0 21.928 -7.071 1.849 +O6Y C14 C4 C CR6 0 21.412 -6.307 0.812 +O6Y C15 C5 C CR16 0 20.236 -6.741 0.219 +O6Y C16 C6 C CR16 0 19.599 -7.899 0.631 +O6Y C17 C7 C CH2 0 22.107 -5.053 0.339 +O6Y C21 C8 C CH2 0 20.875 -1.502 1.132 +O6Y C22 C9 C CH2 0 21.710 -0.248 1.289 +O6Y C24 C10 C CH2 0 23.071 -0.871 -0.573 +O6Y C25 C11 C CH2 0 22.286 -2.156 -0.753 +O6Y C01 C12 C CH3 0 18.230 -14.072 3.949 +O6Y C02 C13 C CR6 0 18.673 -12.644 4.153 +O6Y C03 C14 C CR16 0 18.846 -11.807 3.059 +O6Y C04 C15 C CR6 0 19.295 -10.512 3.210 +O6Y C05 C16 C CR16 0 19.480 -9.980 4.471 +O6Y C06 C17 C CR16 0 19.307 -10.788 5.583 +O6Y C07 C18 C CR6 0 18.900 -12.114 5.433 +O6Y C08 C19 C CSP 0 18.717 -12.935 6.604 +O6Y C18 C20 C C 0 21.757 -3.799 1.139 +O6Y N09 N1 N NSP 0 18.572 -13.584 7.534 +O6Y N20 N2 N NH0 0 21.689 -2.580 0.533 +O6Y O10 O1 O O 0 19.402 -9.774 2.028 +O6Y O19 O2 O O 0 21.613 -3.915 2.358 +O6Y O23 O3 O O2 0 22.297 0.160 0.049 +O6Y H1 H1 H H 0 21.661 -8.723 2.993 +O6Y H2 H2 H H 0 22.727 -6.797 2.272 +O6Y H3 H3 H H 0 19.866 -6.241 -0.492 +O6Y H4 H4 H H 0 18.792 -8.166 0.225 +O6Y H5 H5 H H 0 21.875 -4.913 -0.600 +O6Y H6 H6 H H 0 23.075 -5.192 0.385 +O6Y H7 H7 H H 0 20.532 -1.773 2.010 +O6Y H8 H8 H H 0 20.103 -1.311 0.556 +O6Y H9 H9 H H 0 21.142 0.475 1.625 +O6Y H10 H10 H H 0 22.417 -0.408 1.951 +O6Y H11 H11 H H 0 23.869 -1.053 -0.032 +O6Y H12 H12 H H 0 23.369 -0.556 -1.450 +O6Y H13 H13 H H 0 22.888 -2.847 -1.095 +O6Y H14 H14 H H 0 21.577 -2.018 -1.418 +O6Y H15 H15 H H 0 18.843 -14.674 4.405 +O6Y H16 H16 H H 0 18.219 -14.289 3.001 +O6Y H17 H17 H H 0 17.336 -14.189 4.314 +O6Y H18 H18 H H 0 18.708 -12.157 2.192 +O6Y H19 H19 H H 0 19.760 -9.087 4.577 +O6Y H20 H20 H H 0 19.460 -10.435 6.443 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +O6Y C11 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,2|H<1>} +O6Y C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +O6Y C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +O6Y C14 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +O6Y C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +O6Y C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +O6Y C17 C(C[6a]C[6a]2)(CN[6]O)(H)2 +O6Y C21 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +O6Y C22 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +O6Y C24 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +O6Y C25 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +O6Y C01 C(C[6a]C[6a]2)(H)3 +O6Y C02 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<3>,1|H<1>,1|O<2>} +O6Y C03 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +O6Y C04 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,1|C<4>,1|H<1>} +O6Y C05 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +O6Y C06 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|O<2>} +O6Y C07 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +O6Y C08 C(C[6a]C[6a]2)(N) +O6Y C18 C(N[6]C[6]2)(CC[6a]HH)(O) +O6Y N09 N(CC[6a]) +O6Y N20 N[6](C[6]C[6]HH)2(CCO){1|O<2>,4|H<1>} +O6Y O10 O(C[6a]C[6a]2)2 +O6Y O19 O(CN[6]C) +O6Y O23 O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +O6Y H1 H(C[6a]C[6a]2) +O6Y H2 H(C[6a]C[6a]2) +O6Y H3 H(C[6a]C[6a]2) +O6Y H4 H(C[6a]C[6a]2) +O6Y H5 H(CC[6a]CH) +O6Y H6 H(CC[6a]CH) +O6Y H7 H(C[6]C[6]N[6]H) +O6Y H8 H(C[6]C[6]N[6]H) +O6Y H9 H(C[6]C[6]O[6]H) +O6Y H10 H(C[6]C[6]O[6]H) +O6Y H11 H(C[6]C[6]O[6]H) +O6Y H12 H(C[6]C[6]O[6]H) +O6Y H13 H(C[6]C[6]N[6]H) +O6Y H14 H(C[6]C[6]N[6]H) +O6Y H15 H(CC[6a]HH) +O6Y H16 H(CC[6a]HH) +O6Y H17 H(CC[6a]HH) +O6Y H18 H(C[6a]C[6a]2) +O6Y H19 H(C[6a]C[6a]2) +O6Y H20 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -O6Y C24 O23 SINGLE n 1.423 0.0105 1.423 0.0105 -O6Y C24 C25 SINGLE n 1.510 0.0111 1.510 0.0111 -O6Y C22 O23 SINGLE n 1.423 0.0105 1.423 0.0105 -O6Y C25 N20 SINGLE n 1.465 0.0100 1.465 0.0100 -O6Y C15 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 -O6Y C14 C15 SINGLE y 1.387 0.0100 1.387 0.0100 -O6Y C14 C17 SINGLE n 1.504 0.0100 1.504 0.0100 -O6Y C17 C18 SINGLE n 1.520 0.0100 1.520 0.0100 -O6Y C11 C16 SINGLE y 1.377 0.0100 1.377 0.0100 -O6Y C13 C14 DOUBLE y 1.387 0.0100 1.387 0.0100 -O6Y C18 N20 SINGLE n 1.351 0.0100 1.351 0.0100 -O6Y C21 N20 SINGLE n 1.465 0.0100 1.465 0.0100 -O6Y C21 C22 SINGLE n 1.510 0.0111 1.510 0.0111 -O6Y C11 O10 SINGLE n 1.390 0.0100 1.390 0.0100 -O6Y C11 C12 DOUBLE y 1.377 0.0100 1.377 0.0100 -O6Y C18 O19 DOUBLE n 1.231 0.0100 1.231 0.0100 -O6Y C12 C13 SINGLE y 1.385 0.0100 1.385 0.0100 -O6Y C04 O10 SINGLE n 1.391 0.0100 1.391 0.0100 -O6Y C03 C04 SINGLE y 1.379 0.0100 1.379 0.0100 -O6Y C04 C05 DOUBLE y 1.377 0.0108 1.377 0.0108 -O6Y C02 C03 DOUBLE y 1.384 0.0118 1.384 0.0118 -O6Y C05 C06 SINGLE y 1.379 0.0100 1.379 0.0100 -O6Y C01 C02 SINGLE n 1.504 0.0163 1.504 0.0163 -O6Y C02 C07 SINGLE y 1.397 0.0144 1.397 0.0144 -O6Y C06 C07 DOUBLE y 1.392 0.0100 1.392 0.0100 -O6Y C07 C08 SINGLE n 1.440 0.0102 1.440 0.0102 -O6Y C08 N09 TRIPLE n 1.149 0.0200 1.149 0.0200 -O6Y C12 H1 SINGLE n 1.082 0.0130 0.943 0.0169 -O6Y C13 H2 SINGLE n 1.082 0.0130 0.943 0.0173 -O6Y C15 H3 SINGLE n 1.082 0.0130 0.943 0.0173 -O6Y C16 H4 SINGLE n 1.082 0.0130 0.943 0.0169 -O6Y C17 H5 SINGLE n 1.089 0.0100 0.975 0.0100 -O6Y C17 H6 SINGLE n 1.089 0.0100 0.975 0.0100 -O6Y C21 H7 SINGLE n 1.089 0.0100 0.978 0.0137 -O6Y C21 H8 SINGLE n 1.089 0.0100 0.978 0.0137 -O6Y C22 H9 SINGLE n 1.089 0.0100 0.980 0.0155 -O6Y C22 H10 SINGLE n 1.089 0.0100 0.980 0.0155 -O6Y C24 H11 SINGLE n 1.089 0.0100 0.980 0.0155 -O6Y C24 H12 SINGLE n 1.089 0.0100 0.980 0.0155 -O6Y C25 H13 SINGLE n 1.089 0.0100 0.978 0.0137 -O6Y C25 H14 SINGLE n 1.089 0.0100 0.978 0.0137 -O6Y C01 H15 SINGLE n 1.089 0.0100 0.971 0.0135 -O6Y C01 H16 SINGLE n 1.089 0.0100 0.971 0.0135 -O6Y C01 H17 SINGLE n 1.089 0.0100 0.971 0.0135 -O6Y C03 H18 SINGLE n 1.082 0.0130 0.945 0.0164 -O6Y C05 H19 SINGLE n 1.082 0.0130 0.942 0.0129 -O6Y C06 H20 SINGLE n 1.082 0.0130 0.942 0.0136 +O6Y C24 O23 SINGLE n 1.423 0.0108 1.423 0.0108 +O6Y C24 C25 SINGLE n 1.511 0.0108 1.511 0.0108 +O6Y C22 O23 SINGLE n 1.423 0.0108 1.423 0.0108 +O6Y C25 N20 SINGLE n 1.465 0.0100 1.465 0.0100 +O6Y C15 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 +O6Y C14 C15 SINGLE y 1.387 0.0105 1.387 0.0105 +O6Y C14 C17 SINGLE n 1.506 0.0100 1.506 0.0100 +O6Y C17 C18 SINGLE n 1.519 0.0100 1.519 0.0100 +O6Y C11 C16 SINGLE y 1.377 0.0100 1.377 0.0100 +O6Y C13 C14 DOUBLE y 1.387 0.0105 1.387 0.0105 +O6Y C18 N20 SINGLE n 1.345 0.0100 1.345 0.0100 +O6Y C21 N20 SINGLE n 1.465 0.0100 1.465 0.0100 +O6Y C21 C22 SINGLE n 1.511 0.0108 1.511 0.0108 +O6Y C11 O10 SINGLE n 1.393 0.0141 1.393 0.0141 +O6Y C11 C12 DOUBLE y 1.377 0.0100 1.377 0.0100 +O6Y C18 O19 DOUBLE n 1.230 0.0100 1.230 0.0100 +O6Y C12 C13 SINGLE y 1.385 0.0100 1.385 0.0100 +O6Y C04 O10 SINGLE n 1.392 0.0100 1.392 0.0100 +O6Y C03 C04 SINGLE y 1.378 0.0100 1.378 0.0100 +O6Y C04 C05 DOUBLE y 1.378 0.0128 1.378 0.0128 +O6Y C02 C03 DOUBLE y 1.386 0.0100 1.386 0.0100 +O6Y C05 C06 SINGLE y 1.387 0.0100 1.387 0.0100 +O6Y C01 C02 SINGLE n 1.507 0.0100 1.507 0.0100 +O6Y C02 C07 SINGLE y 1.402 0.0100 1.402 0.0100 +O6Y C06 C07 DOUBLE y 1.396 0.0100 1.396 0.0100 +O6Y C07 C08 SINGLE n 1.442 0.0100 1.442 0.0100 +O6Y C08 N09 TRIPLE n 1.143 0.0104 1.143 0.0104 +O6Y C12 H1 SINGLE n 1.085 0.0150 0.942 0.0174 +O6Y C13 H2 SINGLE n 1.085 0.0150 0.944 0.0143 +O6Y C15 H3 SINGLE n 1.085 0.0150 0.944 0.0143 +O6Y C16 H4 SINGLE n 1.085 0.0150 0.942 0.0174 +O6Y C17 H5 SINGLE n 1.092 0.0100 0.978 0.0100 +O6Y C17 H6 SINGLE n 1.092 0.0100 0.978 0.0100 +O6Y C21 H7 SINGLE n 1.092 0.0100 0.981 0.0159 +O6Y C21 H8 SINGLE n 1.092 0.0100 0.981 0.0159 +O6Y C22 H9 SINGLE n 1.092 0.0100 0.979 0.0170 +O6Y C22 H10 SINGLE n 1.092 0.0100 0.979 0.0170 +O6Y C24 H11 SINGLE n 1.092 0.0100 0.979 0.0170 +O6Y C24 H12 SINGLE n 1.092 0.0100 0.979 0.0170 +O6Y C25 H13 SINGLE n 1.092 0.0100 0.981 0.0159 +O6Y C25 H14 SINGLE n 1.092 0.0100 0.981 0.0159 +O6Y C01 H15 SINGLE n 1.092 0.0100 0.972 0.0144 +O6Y C01 H16 SINGLE n 1.092 0.0100 0.972 0.0144 +O6Y C01 H17 SINGLE n 1.092 0.0100 0.972 0.0144 +O6Y C03 H18 SINGLE n 1.085 0.0150 0.945 0.0144 +O6Y C05 H19 SINGLE n 1.085 0.0150 0.943 0.0166 +O6Y C06 H20 SINGLE n 1.085 0.0150 0.942 0.0131 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -130,87 +181,88 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -O6Y C16 C11 O10 119.505 3.00 -O6Y C16 C11 C12 120.990 1.50 -O6Y O10 C11 C12 119.505 3.00 -O6Y C11 C12 C13 119.144 1.50 -O6Y C11 C12 H1 120.516 1.50 -O6Y C13 C12 H1 120.340 1.50 -O6Y C14 C13 C12 121.453 1.50 -O6Y C14 C13 H2 119.327 1.50 -O6Y C12 C13 H2 119.220 1.50 -O6Y C15 C14 C17 121.092 1.50 -O6Y C15 C14 C13 117.815 1.50 -O6Y C17 C14 C13 121.092 1.50 -O6Y C16 C15 C14 121.453 1.50 -O6Y C16 C15 H3 119.220 1.50 -O6Y C14 C15 H3 119.327 1.50 -O6Y C15 C16 C11 119.144 1.50 -O6Y C15 C16 H4 120.340 1.50 -O6Y C11 C16 H4 120.516 1.50 -O6Y C14 C17 C18 113.604 1.50 -O6Y C14 C17 H5 108.838 1.50 -O6Y C14 C17 H6 108.838 1.50 -O6Y C18 C17 H5 108.875 1.50 -O6Y C18 C17 H6 108.875 1.50 -O6Y H5 C17 H6 107.743 1.50 -O6Y N20 C21 C22 109.646 1.50 -O6Y N20 C21 H7 109.579 1.50 -O6Y N20 C21 H8 109.579 1.50 -O6Y C22 C21 H7 109.668 1.50 -O6Y C22 C21 H8 109.668 1.50 -O6Y H7 C21 H8 108.316 1.50 -O6Y O23 C22 C21 111.652 1.50 -O6Y O23 C22 H9 109.195 1.50 -O6Y O23 C22 H10 109.195 1.50 -O6Y C21 C22 H9 109.301 1.50 -O6Y C21 C22 H10 109.301 1.50 -O6Y H9 C22 H10 108.175 1.50 -O6Y O23 C24 C25 111.652 1.50 -O6Y O23 C24 H11 109.195 1.50 -O6Y O23 C24 H12 109.195 1.50 -O6Y C25 C24 H11 109.301 1.50 -O6Y C25 C24 H12 109.301 1.50 -O6Y H11 C24 H12 108.175 1.50 -O6Y C24 C25 N20 109.646 1.50 -O6Y C24 C25 H13 109.668 1.50 -O6Y C24 C25 H14 109.668 1.50 -O6Y N20 C25 H13 109.579 1.50 -O6Y N20 C25 H14 109.579 1.50 -O6Y H13 C25 H14 108.316 1.50 -O6Y C02 C01 H15 109.545 1.50 -O6Y C02 C01 H16 109.545 1.50 -O6Y C02 C01 H17 109.545 1.50 -O6Y H15 C01 H16 109.348 1.50 -O6Y H15 C01 H17 109.348 1.50 -O6Y H16 C01 H17 109.348 1.50 -O6Y C03 C02 C01 119.452 1.50 -O6Y C03 C02 C07 118.675 1.50 -O6Y C01 C02 C07 121.873 1.50 -O6Y C04 C03 C02 120.938 1.50 -O6Y C04 C03 H18 120.066 1.50 -O6Y C02 C03 H18 118.996 1.50 -O6Y O10 C04 C03 118.982 3.00 -O6Y O10 C04 C05 119.968 3.00 -O6Y C03 C04 C05 121.051 1.50 -O6Y C04 C05 C06 119.335 1.50 -O6Y C04 C05 H19 120.420 1.50 -O6Y C06 C05 H19 120.244 1.50 -O6Y C05 C06 C07 120.056 1.50 -O6Y C05 C06 H20 119.755 1.50 -O6Y C07 C06 H20 120.189 1.50 -O6Y C02 C07 C06 119.945 1.50 -O6Y C02 C07 C08 120.142 1.54 -O6Y C06 C07 C08 119.914 1.50 -O6Y C07 C08 N09 177.968 1.50 -O6Y C17 C18 N20 117.823 1.50 -O6Y C17 C18 O19 120.148 1.50 -O6Y N20 C18 O19 122.030 1.50 -O6Y C25 N20 C18 123.629 3.00 -O6Y C25 N20 C21 112.741 1.50 -O6Y C18 N20 C21 123.629 3.00 -O6Y C11 O10 C04 119.193 2.13 -O6Y C24 O23 C22 109.829 1.50 +O6Y C16 C11 O10 119.497 3.00 +O6Y C16 C11 C12 121.007 1.50 +O6Y O10 C11 C12 119.497 3.00 +O6Y C11 C12 C13 119.123 1.50 +O6Y C11 C12 H1 120.504 1.50 +O6Y C13 C12 H1 120.373 1.50 +O6Y C14 C13 C12 121.446 1.50 +O6Y C14 C13 H2 119.338 1.50 +O6Y C12 C13 H2 119.216 1.50 +O6Y C15 C14 C17 121.072 1.50 +O6Y C15 C14 C13 117.857 1.50 +O6Y C17 C14 C13 121.072 1.50 +O6Y C16 C15 C14 121.446 1.50 +O6Y C16 C15 H3 119.216 1.50 +O6Y C14 C15 H3 119.338 1.50 +O6Y C15 C16 C11 119.123 1.50 +O6Y C15 C16 H4 120.373 1.50 +O6Y C11 C16 H4 120.504 1.50 +O6Y C14 C17 C18 113.604 1.50 +O6Y C14 C17 H5 108.895 1.50 +O6Y C14 C17 H6 108.895 1.50 +O6Y C18 C17 H5 108.899 1.50 +O6Y C18 C17 H6 108.899 1.50 +O6Y H5 C17 H6 107.789 1.50 +O6Y N20 C21 C22 109.692 1.50 +O6Y N20 C21 H7 109.631 1.50 +O6Y N20 C21 H8 109.631 1.50 +O6Y C22 C21 H7 109.683 1.50 +O6Y C22 C21 H8 109.683 1.50 +O6Y H7 C21 H8 108.330 1.71 +O6Y O23 C22 C21 111.608 1.50 +O6Y O23 C22 H9 109.192 1.50 +O6Y O23 C22 H10 109.192 1.50 +O6Y C21 C22 H9 109.319 1.50 +O6Y C21 C22 H10 109.319 1.50 +O6Y H9 C22 H10 108.237 1.54 +O6Y O23 C24 C25 111.608 1.50 +O6Y O23 C24 H11 109.192 1.50 +O6Y O23 C24 H12 109.192 1.50 +O6Y C25 C24 H11 109.319 1.50 +O6Y C25 C24 H12 109.319 1.50 +O6Y H11 C24 H12 108.237 1.54 +O6Y C24 C25 N20 109.692 1.50 +O6Y C24 C25 H13 109.683 1.50 +O6Y C24 C25 H14 109.683 1.50 +O6Y N20 C25 H13 109.631 1.50 +O6Y N20 C25 H14 109.631 1.50 +O6Y H13 C25 H14 108.330 1.71 +O6Y C02 C01 H15 109.560 1.50 +O6Y C02 C01 H16 109.560 1.50 +O6Y C02 C01 H17 109.560 1.50 +O6Y H15 C01 H16 109.334 1.91 +O6Y H15 C01 H17 109.334 1.91 +O6Y H16 C01 H17 109.334 1.91 +O6Y C03 C02 C01 119.525 1.96 +O6Y C03 C02 C07 118.250 1.50 +O6Y C01 C02 C07 122.226 1.50 +O6Y C04 C03 C02 120.979 1.50 +O6Y C04 C03 H18 120.108 1.50 +O6Y C02 C03 H18 118.913 1.50 +O6Y O10 C04 C03 119.270 3.00 +O6Y O10 C04 C05 119.603 3.00 +O6Y C03 C04 C05 121.126 1.50 +O6Y C04 C05 C06 119.287 1.50 +O6Y C04 C05 H19 120.422 1.50 +O6Y C06 C05 H19 120.291 1.50 +O6Y C05 C06 C07 120.153 1.50 +O6Y C05 C06 H20 119.681 1.50 +O6Y C07 C06 H20 120.166 1.50 +O6Y C02 C07 C06 120.204 1.50 +O6Y C02 C07 C08 119.952 1.81 +O6Y C06 C07 C08 119.843 1.68 +O6Y C07 C08 N09 180.000 3.00 +O6Y C17 C18 N20 117.746 1.50 +O6Y C17 C18 O19 120.280 1.50 +O6Y N20 C18 O19 121.974 1.57 +O6Y C25 N20 C18 123.500 3.00 +O6Y C25 N20 C21 113.000 1.50 +O6Y C18 N20 C21 123.500 3.00 +O6Y C11 O10 C04 118.709 3.00 +O6Y C24 O23 C22 109.840 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -221,87 +273,113 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -O6Y const_43 O10 C11 C12 C13 180.000 10.0 2 -O6Y sp2_sp2_5 C16 C11 O10 C04 180.000 5.0 2 -O6Y const_23 O10 C11 C16 C15 180.000 10.0 2 -O6Y sp2_sp3_10 C18 N20 C25 C24 180.000 10.0 6 -O6Y sp2_sp3_25 C03 C02 C01 H15 150.000 10.0 6 -O6Y const_sp2_sp2_3 C01 C02 C03 C04 180.000 5.0 2 -O6Y const_48 C01 C02 C07 C08 0.000 10.0 2 -O6Y const_sp2_sp2_6 C02 C03 C04 O10 180.000 5.0 2 -O6Y const_11 O10 C04 C05 C06 180.000 10.0 2 -O6Y sp2_sp2_7 C03 C04 O10 C11 180.000 5.0 2 -O6Y const_13 C04 C05 C06 C07 0.000 10.0 2 -O6Y const_18 C05 C06 C07 C08 180.000 10.0 2 -O6Y other_tor_1 N09 C08 C07 C02 90.000 10.0 1 -O6Y sp2_sp2_1 C17 C18 N20 C25 180.000 5.0 2 -O6Y const_37 C11 C12 C13 C14 0.000 10.0 2 -O6Y const_34 C12 C13 C14 C17 180.000 10.0 2 -O6Y const_31 C17 C14 C15 C16 180.000 10.0 2 -O6Y sp2_sp3_14 C15 C14 C17 C18 -90.000 10.0 6 -O6Y const_25 C14 C15 C16 C11 0.000 10.0 2 -O6Y sp2_sp3_23 O19 C18 C17 C14 -60.000 10.0 6 -O6Y sp2_sp3_4 C18 N20 C21 C22 180.000 10.0 6 -O6Y sp3_sp3_16 N20 C21 C22 O23 180.000 10.0 3 -O6Y sp3_sp3_13 C21 C22 O23 C24 60.000 10.0 3 -O6Y sp3_sp3_1 O23 C24 C25 N20 60.000 10.0 3 -O6Y sp3_sp3_10 C25 C24 O23 C22 -60.000 10.0 3 +O6Y const_0 O10 C11 C12 C13 180.000 0.0 1 +O6Y sp2_sp2_1 C16 C11 O10 C04 180.000 5.0 2 +O6Y const_1 O10 C11 C16 C15 180.000 0.0 1 +O6Y sp2_sp3_1 C18 N20 C25 C24 180.000 20.0 6 +O6Y sp2_sp3_2 C03 C02 C01 H15 150.000 20.0 6 +O6Y const_2 C01 C02 C03 C04 180.000 0.0 1 +O6Y const_3 C01 C02 C07 C08 0.000 0.0 1 +O6Y const_4 C02 C03 C04 O10 180.000 0.0 1 +O6Y const_5 O10 C04 C05 C06 180.000 0.0 1 +O6Y sp2_sp2_2 C03 C04 O10 C11 180.000 5.0 2 +O6Y const_6 C04 C05 C06 C07 0.000 0.0 1 +O6Y const_7 C05 C06 C07 C08 180.000 0.0 1 +O6Y sp2_sp2_3 C17 C18 N20 C25 180.000 5.0 2 +O6Y const_8 C11 C12 C13 C14 0.000 0.0 1 +O6Y const_9 C12 C13 C14 C17 180.000 0.0 1 +O6Y const_10 C17 C14 C15 C16 180.000 0.0 1 +O6Y sp2_sp3_3 C15 C14 C17 C18 -90.000 20.0 6 +O6Y const_11 C14 C15 C16 C11 0.000 0.0 1 +O6Y sp2_sp3_4 O19 C18 C17 C14 -60.000 20.0 6 +O6Y sp2_sp3_5 C18 N20 C21 C22 180.000 20.0 6 +O6Y sp3_sp3_1 N20 C21 C22 O23 180.000 10.0 3 +O6Y sp3_sp3_2 C21 C22 O23 C24 60.000 10.0 3 +O6Y sp3_sp3_3 O23 C24 C25 N20 60.000 10.0 3 +O6Y sp3_sp3_4 C25 C24 O23 C22 -60.000 10.0 3 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -O6Y plan-1 C11 0.020 -O6Y plan-1 C12 0.020 -O6Y plan-1 C13 0.020 -O6Y plan-1 C14 0.020 -O6Y plan-1 C15 0.020 -O6Y plan-1 C16 0.020 -O6Y plan-1 C17 0.020 -O6Y plan-1 H1 0.020 -O6Y plan-1 H2 0.020 -O6Y plan-1 H3 0.020 -O6Y plan-1 H4 0.020 -O6Y plan-1 O10 0.020 -O6Y plan-2 C01 0.020 -O6Y plan-2 C02 0.020 -O6Y plan-2 C03 0.020 -O6Y plan-2 C04 0.020 -O6Y plan-2 C05 0.020 -O6Y plan-2 C06 0.020 -O6Y plan-2 C07 0.020 -O6Y plan-2 C08 0.020 -O6Y plan-2 H18 0.020 -O6Y plan-2 H19 0.020 -O6Y plan-2 H20 0.020 -O6Y plan-2 O10 0.020 -O6Y plan-3 C17 0.020 -O6Y plan-3 C18 0.020 -O6Y plan-3 N20 0.020 -O6Y plan-3 O19 0.020 -O6Y plan-4 C18 0.020 -O6Y plan-4 C21 0.020 -O6Y plan-4 C25 0.020 -O6Y plan-4 N20 0.020 +O6Y plan-1 C11 0.020 +O6Y plan-1 C12 0.020 +O6Y plan-1 C13 0.020 +O6Y plan-1 C14 0.020 +O6Y plan-1 C15 0.020 +O6Y plan-1 C16 0.020 +O6Y plan-1 C17 0.020 +O6Y plan-1 H1 0.020 +O6Y plan-1 H2 0.020 +O6Y plan-1 H3 0.020 +O6Y plan-1 H4 0.020 +O6Y plan-1 O10 0.020 +O6Y plan-2 C01 0.020 +O6Y plan-2 C02 0.020 +O6Y plan-2 C03 0.020 +O6Y plan-2 C04 0.020 +O6Y plan-2 C05 0.020 +O6Y plan-2 C06 0.020 +O6Y plan-2 C07 0.020 +O6Y plan-2 C08 0.020 +O6Y plan-2 H18 0.020 +O6Y plan-2 H19 0.020 +O6Y plan-2 H20 0.020 +O6Y plan-2 O10 0.020 +O6Y plan-3 C17 0.020 +O6Y plan-3 C18 0.020 +O6Y plan-3 N20 0.020 +O6Y plan-3 O19 0.020 +O6Y plan-4 C18 0.020 +O6Y plan-4 C21 0.020 +O6Y plan-4 C25 0.020 +O6Y plan-4 N20 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +O6Y ring-1 C11 YES +O6Y ring-1 C12 YES +O6Y ring-1 C13 YES +O6Y ring-1 C14 YES +O6Y ring-1 C15 YES +O6Y ring-1 C16 YES +O6Y ring-2 C21 NO +O6Y ring-2 C22 NO +O6Y ring-2 C24 NO +O6Y ring-2 C25 NO +O6Y ring-2 N20 NO +O6Y ring-2 O23 NO +O6Y ring-3 C02 YES +O6Y ring-3 C03 YES +O6Y ring-3 C04 YES +O6Y ring-3 C05 YES +O6Y ring-3 C06 YES +O6Y ring-3 C07 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -O6Y SMILES ACDLabs 12.01 c2(Oc1cc(C)c(cc1)C#N)ccc(cc2)CC(=O)N3CCOCC3 -O6Y InChI InChI 1.03 InChI=1S/C20H20N2O3/c1-15-12-19(7-4-17(15)14-21)25-18-5-2-16(3-6-18)13-20(23)22-8-10-24-11-9-22/h2-7,12H,8-11,13H2,1H3 -O6Y InChIKey InChI 1.03 QOJWBEUMAJACBY-UHFFFAOYSA-N -O6Y SMILES_CANONICAL CACTVS 3.385 Cc1cc(Oc2ccc(CC(=O)N3CCOCC3)cc2)ccc1C#N -O6Y SMILES CACTVS 3.385 Cc1cc(Oc2ccc(CC(=O)N3CCOCC3)cc2)ccc1C#N -O6Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOCC3 -O6Y SMILES "OpenEye OEToolkits" 2.0.7 Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOCC3 +O6Y SMILES ACDLabs 12.01 "c2(Oc1cc(C)c(cc1)C#N)ccc(cc2)CC(=O)N3CCOCC3" +O6Y InChI InChI 1.03 "InChI=1S/C20H20N2O3/c1-15-12-19(7-4-17(15)14-21)25-18-5-2-16(3-6-18)13-20(23)22-8-10-24-11-9-22/h2-7,12H,8-11,13H2,1H3" +O6Y InChIKey InChI 1.03 QOJWBEUMAJACBY-UHFFFAOYSA-N +O6Y SMILES_CANONICAL CACTVS 3.385 "Cc1cc(Oc2ccc(CC(=O)N3CCOCC3)cc2)ccc1C#N" +O6Y SMILES CACTVS 3.385 "Cc1cc(Oc2ccc(CC(=O)N3CCOCC3)cc2)ccc1C#N" +O6Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOCC3" +O6Y SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOCC3" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -O6Y acedrg 243 "dictionary generator" -O6Y acedrg_database 11 "data source" -O6Y rdkit 2017.03.2 "Chemoinformatics tool" -O6Y refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +O6Y acedrg 326 "dictionary generator" +O6Y acedrg_database 12 "data source" +O6Y rdkit 2023.03.3 "Chemoinformatics tool" +O6Y servalcat 0.4.120 'optimization tool' diff --git a/o/O71.cif b/o/O71.cif index c0a1cd693..68df4f2a4 100644 --- a/o/O71.cif +++ b/o/O71.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,144 +7,207 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -O71 O71 "(4-{6-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-2H-1,3-benzodioxol-4-yl}phenyl)acetic acid" NON-POLYMER 56 33 . -# +O71 O71 "(4-{6-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-2H-1,3-benzodioxol-4-yl}phenyl)acetic acid" NON-POLYMER 56 33 . + data_comp_O71 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -O71 C4 C CR6 0 -27.210 -9.389 43.650 -O71 C5 C CR6 0 -27.093 -10.266 42.571 -O71 C6 C CR6 0 -25.913 -10.194 41.756 -O71 N1 N NRD6 0 -24.953 -9.299 42.036 -O71 N3 N NRD6 0 -26.229 -8.504 43.901 -O71 C2 C CR6 0 -25.138 -8.486 43.094 -O71 CAI C CH2 0 -28.382 -9.338 44.595 -O71 CAJ C CH3 0 -29.589 -8.648 44.007 -O71 CAK C CSP 0 -28.132 -11.222 42.279 -O71 CAL C CSP 0 -29.037 -11.978 42.084 -O71 CAM C CH1 0 -30.189 -12.873 41.879 -O71 CAN C CR6 0 -31.498 -12.171 42.227 -O71 CAO C CR16 0 -32.494 -12.014 41.260 -O71 CAP C CR6 0 -33.704 -11.372 41.558 -O71 CAQ C CR56 0 -33.873 -10.898 42.847 -O71 CAR C CR56 0 -32.885 -11.054 43.809 -O71 CAS C CR16 0 -31.703 -11.683 43.519 -O71 CAT C CR6 0 -34.755 -11.212 40.508 -O71 CAU C CR16 0 -34.436 -10.709 39.249 -O71 CAV C CR16 0 -35.412 -10.562 38.273 -O71 CAW C CR6 0 -36.736 -10.910 38.517 -O71 CAX C CR16 0 -37.051 -11.413 39.774 -O71 CAY C CR16 0 -36.079 -11.566 40.754 -O71 CAZ C CH2 0 -37.795 -10.748 37.454 -O71 CBA C C 0 -38.169 -12.057 36.765 -O71 CBE C CH2 0 -34.612 -9.989 44.750 -O71 CBG C CH3 0 -29.998 -14.181 42.625 -O71 NAG N NH2 0 -25.717 -10.999 40.697 -O71 NAH N NH2 0 -24.178 -7.597 43.367 -O71 OBB O OC -1 -39.325 -12.490 36.918 -O71 OBC O O 0 -37.301 -12.629 36.083 -O71 OBD O O2 0 -34.958 -10.240 43.376 -O71 OBF O O2 0 -33.300 -10.501 44.998 -O71 H1 H H 0 -28.114 -8.865 45.412 -O71 H2 H H 0 -28.629 -10.253 44.850 -O71 H3 H H 0 -30.328 -8.695 44.637 -O71 H4 H H 0 -29.843 -9.087 43.178 -O71 H5 H H 0 -29.376 -7.717 43.829 -O71 H6 H H 0 -30.208 -13.075 40.906 -O71 H7 H H 0 -32.355 -12.344 40.389 -O71 H8 H H 0 -31.036 -11.786 44.173 -O71 H9 H H 0 -33.546 -10.464 39.056 -O71 H10 H H 0 -35.174 -10.218 37.428 -O71 H11 H H 0 -37.942 -11.657 39.964 -O71 H12 H H 0 -36.322 -11.908 41.599 -O71 H13 H H 0 -37.478 -10.120 36.780 -O71 H14 H H 0 -38.597 -10.369 37.859 -O71 H15 H H 0 -35.258 -10.427 45.342 -O71 H16 H H 0 -34.633 -9.026 44.928 -O71 H17 H H 0 -30.819 -14.420 43.089 -O71 H18 H H 0 -29.277 -14.091 43.274 -O71 H19 H H 0 -29.772 -14.884 41.991 -O71 H20 H H 0 -25.799 -11.868 40.786 -O71 H21 H H 0 -25.502 -10.652 39.921 -O71 H22 H H 0 -24.229 -7.104 44.092 -O71 H23 H H 0 -23.496 -7.506 42.820 +O71 C4 C1 C CR6 0 -27.013 -9.562 43.637 +O71 C5 C2 C CR6 0 -27.000 -10.279 42.441 +O71 C6 C3 C CR6 0 -25.883 -10.119 41.564 +O71 N1 N1 N N20 0 -24.879 -9.296 41.898 +O71 N3 N2 N N20 0 -25.995 -8.741 43.951 +O71 C2 C4 C CR6 0 -24.976 -8.646 43.070 +O71 CAI C5 C CH2 0 -28.127 -9.638 44.645 +O71 CAJ C6 C CH3 0 -29.260 -8.671 44.371 +O71 CAK C7 C CSP 0 -28.086 -11.157 42.094 +O71 CAL C8 C CSP 0 -29.002 -11.866 41.812 +O71 CAM C9 C CH1 0 -30.164 -12.708 41.472 +O71 CAN C10 C CR6 0 -31.467 -12.121 42.013 +O71 CAO C11 C CR16 0 -32.531 -11.873 41.149 +O71 CAP C12 C CR6 0 -33.770 -11.365 41.583 +O71 CAQ C13 C CR56 0 -33.830 -11.053 42.932 +O71 CAR C14 C CR56 0 -32.780 -11.281 43.795 +O71 CAS C15 C CR16 0 -31.599 -11.807 43.361 +O71 CAT C16 C CR6 0 -34.877 -11.100 40.604 +O71 CAU C17 C CR16 0 -34.629 -10.797 39.263 +O71 CAV C18 C CR16 0 -35.662 -10.578 38.367 +O71 CAW C19 C CR6 0 -36.988 -10.701 38.748 +O71 CAX C20 C CR16 0 -37.242 -11.044 40.066 +O71 CAY C21 C CR16 0 -36.214 -11.258 40.970 +O71 CAZ C22 C CH2 0 -38.109 -10.476 37.764 +O71 CBA C23 C C 0 -38.535 -11.753 37.046 +O71 CBE C24 C CH2 0 -34.462 -10.420 44.990 +O71 CBG C25 C CH3 0 -29.904 -14.160 41.886 +O71 NAG N3 N NH2 0 -25.769 -10.760 40.389 +O71 NAH N4 N NH2 0 -23.956 -7.819 43.394 +O71 OBB O1 O OC -1 -39.365 -12.497 37.612 +O71 OBC O2 O O 0 -38.032 -11.993 35.927 +O71 OBD O3 O O 0 -34.898 -10.513 43.624 +O71 OBF O4 O O 0 -33.122 -10.905 45.074 +O71 H1 H1 H H 0 -27.764 -9.446 45.537 +O71 H2 H2 H H 0 -28.468 -10.555 44.690 +O71 H3 H3 H H 0 -29.946 -8.776 45.049 +O71 H4 H4 H H 0 -29.638 -8.855 43.497 +O71 H5 H5 H H 0 -28.922 -7.762 44.392 +O71 H6 H6 H H 0 -30.206 -12.686 40.482 +O71 H7 H7 H H 0 -32.431 -12.103 40.243 +O71 H8 H8 H H 0 -30.885 -11.961 43.957 +O71 H9 H9 H H 0 -33.742 -10.683 38.964 +O71 H10 H10 H H 0 -35.458 -10.345 37.475 +O71 H11 H11 H H 0 -38.137 -11.137 40.354 +O71 H12 H12 H H 0 -36.432 -11.488 41.857 +O71 H13 H13 H H 0 -38.883 -10.109 38.233 +O71 H14 H14 H H 0 -37.829 -9.822 37.096 +O71 H15 H15 H H 0 -35.047 -10.956 45.565 +O71 H16 H16 H H 0 -34.499 -9.488 45.290 +O71 H17 H17 H H 0 -30.679 -14.705 41.666 +O71 H18 H18 H H 0 -29.741 -14.201 42.845 +O71 H19 H19 H H 0 -29.125 -14.499 41.411 +O71 H20 H20 H H 0 -25.063 -10.627 39.887 +O71 H21 H21 H H 0 -26.383 -11.312 40.103 +O71 H22 H22 H H 0 -23.972 -7.371 44.149 +O71 H23 H23 H H 0 -23.272 -7.724 42.852 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +O71 C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH){1|N<2>,2|N<3>} +O71 C5 C[6a](C[6a]N[6a]C)(C[6a]N[6a]N)(CC){1|C<3>} +O71 C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<4>,1|N<2>,1|N<3>} +O71 N1 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +O71 N3 N[6a](C[6a]C[6a]C)(C[6a]N[6a]N){1|C<2>,1|C<3>} +O71 C2 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|C<4>,1|N<3>} +O71 CAI C(C[6a]C[6a]N[6a])(CH3)(H)2 +O71 CAJ C(CC[6a]HH)(H)3 +O71 CAK C(C[6a]C[6a]2)(CC) +O71 CAL C(CC[6a]CH)(CC[6a]) +O71 CAM C(C[6a]C[6a]2)(CH3)(CC)(H) +O71 CAN C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCCH){1|O<2>,2|C<3>} +O71 CAO C[6a](C[6a]C[5,6a]C[6a])(C[6a]C[6a]C)(H){1|H<1>,1|O<2>,3|C<3>} +O71 CAP C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]2)(C[6a]C[6a]H){1|O<2>,2|C<4>,2|H<1>,3|C<3>} +O71 CAQ C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]2)(O[5]C[5]){3|C<3>,4|H<1>} +O71 CAR C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(O[5]C[5]){1|C<4>,2|C<3>,2|H<1>} +O71 CAS C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>} +O71 CAT C[6a](C[6a]C[5,6a]C[6a])(C[6a]C[6a]H)2{1|O<2>,3|C<3>,3|H<1>} +O71 CAU C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +O71 CAV C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +O71 CAW C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +O71 CAX C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +O71 CAY C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +O71 CAZ C(C[6a]C[6a]2)(COO)(H)2 +O71 CBA C(CC[6a]HH)(O)2 +O71 CBE C[5](O[5]C[5,6a])2(H)2{2|C<3>} +O71 CBG C(CC[6a]CH)(H)3 +O71 NAG N(C[6a]C[6a]N[6a])(H)2 +O71 NAH N(C[6a]N[6a]2)(H)2 +O71 OBB O(CCO) +O71 OBC O(CCO) +O71 OBD O[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH){3|C<3>} +O71 OBF O[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH){1|H<1>,2|C<3>} +O71 H1 H(CC[6a]CH) +O71 H2 H(CC[6a]CH) +O71 H3 H(CCHH) +O71 H4 H(CCHH) +O71 H5 H(CCHH) +O71 H6 H(CC[6a]CC) +O71 H7 H(C[6a]C[6a]2) +O71 H8 H(C[6a]C[5,6a]C[6a]) +O71 H9 H(C[6a]C[6a]2) +O71 H10 H(C[6a]C[6a]2) +O71 H11 H(C[6a]C[6a]2) +O71 H12 H(C[6a]C[6a]2) +O71 H13 H(CC[6a]CH) +O71 H14 H(CC[6a]CH) +O71 H15 H(C[5]O[5]2H) +O71 H16 H(C[5]O[5]2H) +O71 H17 H(CCHH) +O71 H18 H(CCHH) +O71 H19 H(CCHH) +O71 H20 H(NC[6a]H) +O71 H21 H(NC[6a]H) +O71 H22 H(NC[6a]H) +O71 H23 H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -O71 CBA OBC DOUBLE n 1.244 0.0200 1.244 0.0200 -O71 CBA OBB SINGLE n 1.244 0.0200 1.244 0.0200 -O71 CAZ CBA SINGLE n 1.525 0.0126 1.525 0.0126 -O71 CAW CAZ SINGLE n 1.509 0.0100 1.509 0.0100 -O71 C6 NAG SINGLE n 1.343 0.0100 1.343 0.0100 -O71 CAV CAW SINGLE y 1.386 0.0109 1.386 0.0109 -O71 CAU CAV DOUBLE y 1.385 0.0100 1.385 0.0100 -O71 CAW CAX DOUBLE y 1.386 0.0109 1.386 0.0109 -O71 C6 N1 DOUBLE y 1.339 0.0100 1.339 0.0100 -O71 N1 C2 SINGLE y 1.342 0.0100 1.342 0.0100 -O71 C2 NAH SINGLE n 1.334 0.0100 1.334 0.0100 -O71 C5 C6 SINGLE y 1.433 0.0100 1.433 0.0100 -O71 N3 C2 DOUBLE y 1.350 0.0100 1.350 0.0100 -O71 CAT CAU SINGLE y 1.389 0.0100 1.389 0.0100 -O71 CAX CAY SINGLE y 1.385 0.0100 1.385 0.0100 -O71 C5 CAK SINGLE n 1.439 0.0120 1.439 0.0120 -O71 C4 C5 DOUBLE y 1.376 0.0200 1.376 0.0200 -O71 C4 N3 SINGLE y 1.339 0.0100 1.339 0.0100 -O71 CAT CAY DOUBLE y 1.389 0.0100 1.389 0.0100 -O71 CAP CAT SINGLE n 1.493 0.0100 1.493 0.0100 -O71 CAK CAL TRIPLE n 1.195 0.0100 1.195 0.0100 -O71 C4 CAI SINGLE n 1.504 0.0100 1.504 0.0100 -O71 CAL CAM SINGLE n 1.472 0.0100 1.472 0.0100 -O71 CAO CAP DOUBLE y 1.397 0.0100 1.397 0.0100 -O71 CAN CAO SINGLE y 1.390 0.0100 1.390 0.0100 -O71 CAI CAJ SINGLE n 1.509 0.0200 1.509 0.0200 -O71 CAP CAQ SINGLE y 1.379 0.0163 1.379 0.0163 -O71 CAM CAN SINGLE n 1.523 0.0100 1.523 0.0100 -O71 CAM CBG SINGLE n 1.514 0.0110 1.514 0.0110 -O71 CAN CAS DOUBLE y 1.388 0.0106 1.388 0.0106 -O71 CAQ OBD SINGLE n 1.376 0.0100 1.376 0.0100 -O71 CAQ CAR DOUBLE y 1.391 0.0141 1.391 0.0141 -O71 CAR CAS SINGLE y 1.366 0.0100 1.366 0.0100 -O71 CBE OBD SINGLE n 1.438 0.0100 1.438 0.0100 -O71 CAR OBF SINGLE n 1.376 0.0100 1.376 0.0100 -O71 CBE OBF SINGLE n 1.428 0.0104 1.428 0.0104 -O71 CAI H1 SINGLE n 1.089 0.0100 0.981 0.0150 -O71 CAI H2 SINGLE n 1.089 0.0100 0.981 0.0150 -O71 CAJ H3 SINGLE n 1.089 0.0100 0.972 0.0140 -O71 CAJ H4 SINGLE n 1.089 0.0100 0.972 0.0140 -O71 CAJ H5 SINGLE n 1.089 0.0100 0.972 0.0140 -O71 CAM H6 SINGLE n 1.089 0.0100 0.994 0.0200 -O71 CAO H7 SINGLE n 1.082 0.0130 0.942 0.0177 -O71 CAS H8 SINGLE n 1.082 0.0130 0.941 0.0105 -O71 CAU H9 SINGLE n 1.082 0.0130 0.943 0.0170 -O71 CAV H10 SINGLE n 1.082 0.0130 0.943 0.0173 -O71 CAX H11 SINGLE n 1.082 0.0130 0.943 0.0173 -O71 CAY H12 SINGLE n 1.082 0.0130 0.943 0.0170 -O71 CAZ H13 SINGLE n 1.089 0.0100 0.975 0.0113 -O71 CAZ H14 SINGLE n 1.089 0.0100 0.975 0.0113 -O71 CBE H15 SINGLE n 1.089 0.0100 0.979 0.0146 -O71 CBE H16 SINGLE n 1.089 0.0100 0.979 0.0146 -O71 CBG H17 SINGLE n 1.089 0.0100 0.973 0.0148 -O71 CBG H18 SINGLE n 1.089 0.0100 0.973 0.0148 -O71 CBG H19 SINGLE n 1.089 0.0100 0.973 0.0148 -O71 NAG H20 SINGLE n 1.016 0.0100 0.877 0.0200 -O71 NAG H21 SINGLE n 1.016 0.0100 0.877 0.0200 -O71 NAH H22 SINGLE n 1.016 0.0100 0.877 0.0200 -O71 NAH H23 SINGLE n 1.016 0.0100 0.877 0.0200 +O71 CBA OBC DOUBLE n 1.250 0.0165 1.250 0.0165 +O71 CBA OBB SINGLE n 1.250 0.0165 1.250 0.0165 +O71 CAZ CBA SINGLE n 1.525 0.0100 1.525 0.0100 +O71 CAW CAZ SINGLE n 1.507 0.0101 1.507 0.0101 +O71 C6 NAG SINGLE n 1.340 0.0100 1.340 0.0100 +O71 CAV CAW SINGLE y 1.388 0.0135 1.388 0.0135 +O71 CAU CAV DOUBLE y 1.385 0.0100 1.385 0.0100 +O71 CAW CAX DOUBLE y 1.388 0.0135 1.388 0.0135 +O71 C6 N1 DOUBLE y 1.340 0.0100 1.340 0.0100 +O71 N1 C2 SINGLE y 1.343 0.0100 1.343 0.0100 +O71 C2 NAH SINGLE n 1.350 0.0100 1.350 0.0100 +O71 C5 C6 SINGLE y 1.426 0.0115 1.426 0.0115 +O71 N3 C2 DOUBLE y 1.350 0.0100 1.350 0.0100 +O71 CAT CAU SINGLE y 1.390 0.0100 1.390 0.0100 +O71 CAX CAY SINGLE y 1.385 0.0100 1.385 0.0100 +O71 C5 CAK SINGLE n 1.437 0.0100 1.437 0.0100 +O71 C4 C5 DOUBLE y 1.392 0.0100 1.392 0.0100 +O71 C4 N3 SINGLE y 1.344 0.0128 1.344 0.0128 +O71 CAT CAY DOUBLE y 1.390 0.0100 1.390 0.0100 +O71 CAP CAT SINGLE n 1.486 0.0100 1.486 0.0100 +O71 CAK CAL TRIPLE n 1.193 0.0100 1.193 0.0100 +O71 C4 CAI SINGLE n 1.501 0.0100 1.501 0.0100 +O71 CAL CAM SINGLE n 1.473 0.0100 1.473 0.0100 +O71 CAO CAP DOUBLE y 1.399 0.0100 1.399 0.0100 +O71 CAN CAO SINGLE y 1.391 0.0100 1.391 0.0100 +O71 CAI CAJ SINGLE n 1.512 0.0200 1.512 0.0200 +O71 CAP CAQ SINGLE y 1.379 0.0100 1.379 0.0100 +O71 CAM CAN SINGLE n 1.521 0.0100 1.521 0.0100 +O71 CAM CBG SINGLE n 1.531 0.0110 1.531 0.0110 +O71 CAN CAS DOUBLE y 1.388 0.0131 1.388 0.0131 +O71 CAQ OBD SINGLE n 1.380 0.0142 1.380 0.0142 +O71 CAQ CAR DOUBLE y 1.379 0.0144 1.379 0.0144 +O71 CAR CAS SINGLE y 1.367 0.0100 1.367 0.0100 +O71 CBE OBD SINGLE n 1.436 0.0160 1.436 0.0160 +O71 CAR OBF SINGLE n 1.377 0.0100 1.377 0.0100 +O71 CBE OBF SINGLE n 1.428 0.0111 1.428 0.0111 +O71 CAI H1 SINGLE n 1.092 0.0100 0.981 0.0200 +O71 CAI H2 SINGLE n 1.092 0.0100 0.981 0.0200 +O71 CAJ H3 SINGLE n 1.092 0.0100 0.970 0.0138 +O71 CAJ H4 SINGLE n 1.092 0.0100 0.970 0.0138 +O71 CAJ H5 SINGLE n 1.092 0.0100 0.970 0.0138 +O71 CAM H6 SINGLE n 1.092 0.0100 0.990 0.0200 +O71 CAO H7 SINGLE n 1.085 0.0150 0.942 0.0153 +O71 CAS H8 SINGLE n 1.085 0.0150 0.943 0.0100 +O71 CAU H9 SINGLE n 1.085 0.0150 0.944 0.0150 +O71 CAV H10 SINGLE n 1.085 0.0150 0.944 0.0143 +O71 CAX H11 SINGLE n 1.085 0.0150 0.944 0.0143 +O71 CAY H12 SINGLE n 1.085 0.0150 0.944 0.0150 +O71 CAZ H13 SINGLE n 1.092 0.0100 0.976 0.0125 +O71 CAZ H14 SINGLE n 1.092 0.0100 0.976 0.0125 +O71 CBE H15 SINGLE n 1.092 0.0100 0.980 0.0160 +O71 CBE H16 SINGLE n 1.092 0.0100 0.980 0.0160 +O71 CBG H17 SINGLE n 1.092 0.0100 0.973 0.0153 +O71 CBG H18 SINGLE n 1.092 0.0100 0.973 0.0153 +O71 CBG H19 SINGLE n 1.092 0.0100 0.973 0.0153 +O71 NAG H20 SINGLE n 1.013 0.0120 0.875 0.0200 +O71 NAG H21 SINGLE n 1.013 0.0120 0.875 0.0200 +O71 NAH H22 SINGLE n 1.013 0.0120 0.877 0.0200 +O71 NAH H23 SINGLE n 1.013 0.0120 0.877 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -153,105 +215,106 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -O71 C5 C4 N3 120.348 1.50 -O71 C5 C4 CAI 123.654 3.00 -O71 N3 C4 CAI 115.998 1.50 -O71 C6 C5 CAK 120.054 1.50 -O71 C6 C5 C4 119.892 1.50 -O71 CAK C5 C4 120.054 1.50 -O71 NAG C6 N1 117.395 1.55 -O71 NAG C6 C5 121.629 1.50 -O71 N1 C6 C5 120.975 1.50 -O71 C6 N1 C2 117.338 1.50 -O71 C2 N3 C4 117.291 1.50 -O71 N1 C2 NAH 117.794 1.50 -O71 N1 C2 N3 124.155 1.50 -O71 NAH C2 N3 118.051 1.50 -O71 C4 CAI CAJ 113.109 2.01 -O71 C4 CAI H1 108.900 1.50 -O71 C4 CAI H2 108.900 1.50 -O71 CAJ CAI H1 108.961 1.50 -O71 CAJ CAI H2 108.961 1.50 -O71 H1 CAI H2 107.833 1.50 -O71 CAI CAJ H3 109.510 1.50 -O71 CAI CAJ H4 109.510 1.50 -O71 CAI CAJ H5 109.510 1.50 -O71 H3 CAJ H4 109.417 1.50 -O71 H3 CAJ H5 109.417 1.50 -O71 H4 CAJ H5 109.417 1.50 -O71 C5 CAK CAL 176.822 1.59 -O71 CAK CAL CAM 180.000 3.00 -O71 CAL CAM CAN 112.145 2.00 -O71 CAL CAM CBG 110.326 2.62 -O71 CAL CAM H6 106.629 1.50 -O71 CAN CAM CBG 112.933 2.00 -O71 CAN CAM H6 107.683 1.50 -O71 CBG CAM H6 108.681 1.50 -O71 CAO CAN CAM 120.550 1.50 -O71 CAO CAN CAS 118.869 1.50 -O71 CAM CAN CAS 120.582 1.50 -O71 CAP CAO CAN 120.657 1.50 -O71 CAP CAO H7 119.404 1.50 -O71 CAN CAO H7 119.939 1.50 -O71 CAT CAP CAO 120.398 1.95 -O71 CAT CAP CAQ 121.262 2.18 -O71 CAO CAP CAQ 118.339 1.80 -O71 CAP CAQ OBD 126.388 2.14 -O71 CAP CAQ CAR 122.422 1.50 -O71 OBD CAQ CAR 111.190 1.50 -O71 CAQ CAR CAS 121.473 1.50 -O71 CAQ CAR OBF 110.138 1.50 -O71 CAS CAR OBF 128.388 1.50 -O71 CAN CAS CAR 118.240 1.50 -O71 CAN CAS H8 120.429 1.50 -O71 CAR CAS H8 121.331 1.50 -O71 CAU CAT CAY 118.238 1.50 -O71 CAU CAT CAP 120.881 1.50 -O71 CAY CAT CAP 120.881 1.50 -O71 CAV CAU CAT 120.802 1.50 -O71 CAV CAU H9 119.507 1.50 -O71 CAT CAU H9 119.691 1.50 -O71 CAW CAV CAU 121.249 1.50 -O71 CAW CAV H10 119.343 1.50 -O71 CAU CAV H10 119.408 1.50 -O71 CAZ CAW CAV 121.169 1.50 -O71 CAZ CAW CAX 121.169 1.50 -O71 CAV CAW CAX 117.661 1.50 -O71 CAW CAX CAY 121.249 1.50 -O71 CAW CAX H11 119.343 1.50 -O71 CAY CAX H11 119.408 1.50 -O71 CAX CAY CAT 120.802 1.50 -O71 CAX CAY H12 119.507 1.50 -O71 CAT CAY H12 119.691 1.50 -O71 CBA CAZ CAW 113.444 2.96 -O71 CBA CAZ H13 108.710 1.50 -O71 CBA CAZ H14 108.710 1.50 -O71 CAW CAZ H13 109.081 1.50 -O71 CAW CAZ H14 109.081 1.50 -O71 H13 CAZ H14 107.676 1.52 -O71 OBC CBA OBB 123.770 1.50 -O71 OBC CBA CAZ 118.115 1.50 -O71 OBB CBA CAZ 118.115 1.50 -O71 OBD CBE OBF 108.187 1.50 -O71 OBD CBE H15 109.983 1.50 -O71 OBD CBE H16 109.983 1.50 -O71 OBF CBE H15 109.983 1.50 -O71 OBF CBE H16 109.983 1.50 -O71 H15 CBE H16 108.633 1.82 -O71 CAM CBG H17 109.528 1.50 -O71 CAM CBG H18 109.528 1.50 -O71 CAM CBG H19 109.528 1.50 -O71 H17 CBG H18 109.411 1.50 -O71 H17 CBG H19 109.411 1.50 -O71 H18 CBG H19 109.411 1.50 -O71 C6 NAG H20 119.860 1.50 -O71 C6 NAG H21 119.860 1.50 -O71 H20 NAG H21 120.280 1.85 -O71 C2 NAH H22 119.826 1.50 -O71 C2 NAH H23 119.826 1.50 -O71 H22 NAH H23 120.348 1.96 -O71 CAQ OBD CBE 105.381 1.50 -O71 CAR OBF CBE 105.409 1.50 +O71 C5 C4 N3 120.490 1.50 +O71 C5 C4 CAI 122.658 1.50 +O71 N3 C4 CAI 116.852 2.16 +O71 C6 C5 CAK 120.298 1.50 +O71 C6 C5 C4 119.549 2.35 +O71 CAK C5 C4 120.153 2.34 +O71 NAG C6 N1 117.095 1.50 +O71 NAG C6 C5 122.435 1.50 +O71 N1 C6 C5 120.470 1.50 +O71 C6 N1 C2 116.740 1.50 +O71 C2 N3 C4 116.811 1.50 +O71 N1 C2 NAH 116.812 1.50 +O71 N1 C2 N3 125.941 1.50 +O71 NAH C2 N3 117.248 1.50 +O71 C4 CAI CAJ 112.756 3.00 +O71 C4 CAI H1 108.956 1.50 +O71 C4 CAI H2 108.956 1.50 +O71 CAJ CAI H1 109.226 3.00 +O71 CAJ CAI H2 109.226 3.00 +O71 H1 CAI H2 106.738 3.00 +O71 CAI CAJ H3 109.516 1.50 +O71 CAI CAJ H4 109.516 1.50 +O71 CAI CAJ H5 109.516 1.50 +O71 H3 CAJ H4 109.418 1.57 +O71 H3 CAJ H5 109.418 1.57 +O71 H4 CAJ H5 109.418 1.57 +O71 C5 CAK CAL 180.000 3.00 +O71 CAK CAL CAM 180.000 3.00 +O71 CAL CAM CAN 111.872 2.00 +O71 CAL CAM CBG 110.534 3.00 +O71 CAL CAM H6 107.505 3.00 +O71 CAN CAM CBG 112.514 3.00 +O71 CAN CAM H6 107.612 2.01 +O71 CBG CAM H6 108.549 2.04 +O71 CAO CAN CAM 120.500 1.87 +O71 CAO CAN CAS 118.867 1.50 +O71 CAM CAN CAS 120.633 1.87 +O71 CAP CAO CAN 120.643 1.94 +O71 CAP CAO H7 119.418 1.50 +O71 CAN CAO H7 119.939 1.50 +O71 CAT CAP CAO 119.461 2.20 +O71 CAT CAP CAQ 122.260 3.00 +O71 CAO CAP CAQ 118.280 3.00 +O71 CAP CAQ OBD 126.579 2.53 +O71 CAP CAQ CAR 122.582 1.50 +O71 OBD CAQ CAR 110.839 1.50 +O71 CAQ CAR CAS 121.427 1.50 +O71 CAQ CAR OBF 109.871 1.79 +O71 CAS CAR OBF 128.702 1.50 +O71 CAN CAS CAR 118.201 1.50 +O71 CAN CAS H8 120.421 1.50 +O71 CAR CAS H8 121.378 1.50 +O71 CAU CAT CAY 118.153 1.50 +O71 CAU CAT CAP 120.923 1.64 +O71 CAY CAT CAP 120.923 1.64 +O71 CAV CAU CAT 120.736 1.50 +O71 CAV CAU H9 119.560 1.50 +O71 CAT CAU H9 119.704 1.50 +O71 CAW CAV CAU 121.267 1.50 +O71 CAW CAV H10 119.326 1.50 +O71 CAU CAV H10 119.408 1.50 +O71 CAZ CAW CAV 121.079 1.50 +O71 CAZ CAW CAX 121.079 1.50 +O71 CAV CAW CAX 117.842 1.50 +O71 CAW CAX CAY 121.267 1.50 +O71 CAW CAX H11 119.326 1.50 +O71 CAY CAX H11 119.408 1.50 +O71 CAX CAY CAT 120.736 1.50 +O71 CAX CAY H12 119.560 1.50 +O71 CAT CAY H12 119.704 1.50 +O71 CBA CAZ CAW 113.178 3.00 +O71 CBA CAZ H13 108.721 1.50 +O71 CBA CAZ H14 108.721 1.50 +O71 CAW CAZ H13 109.152 1.54 +O71 CAW CAZ H14 109.152 1.54 +O71 H13 CAZ H14 107.852 1.50 +O71 OBC CBA OBB 123.886 1.50 +O71 OBC CBA CAZ 118.052 1.88 +O71 OBB CBA CAZ 118.052 1.88 +O71 OBD CBE OBF 108.132 1.50 +O71 OBD CBE H15 109.979 1.50 +O71 OBD CBE H16 109.979 1.50 +O71 OBF CBE H15 109.979 1.50 +O71 OBF CBE H16 109.979 1.50 +O71 H15 CBE H16 108.711 3.00 +O71 CAM CBG H17 109.481 1.50 +O71 CAM CBG H18 109.481 1.50 +O71 CAM CBG H19 109.481 1.50 +O71 H17 CBG H18 109.394 1.50 +O71 H17 CBG H19 109.394 1.50 +O71 H18 CBG H19 109.394 1.50 +O71 C6 NAG H20 119.897 3.00 +O71 C6 NAG H21 119.897 3.00 +O71 H20 NAG H21 120.206 3.00 +O71 C2 NAH H22 119.879 3.00 +O71 C2 NAH H23 119.879 3.00 +O71 H22 NAH H23 120.242 3.00 +O71 CAQ OBD CBE 104.427 1.50 +O71 CAR OBF CBE 105.344 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -262,39 +325,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -O71 const_sp2_sp2_4 CAI C4 C5 CAK 0.000 5.0 2 -O71 const_56 CAI C4 N3 C2 180.000 10.0 2 -O71 sp2_sp3_14 C5 C4 CAI CAJ -90.000 10.0 6 -O71 sp2_sp3_19 CAO CAN CAM CAL 150.000 10.0 6 -O71 sp3_sp3_16 CAL CAM CBG H17 180.000 10.0 3 -O71 const_17 CAM CAN CAO CAP 180.000 10.0 2 -O71 const_63 CAM CAN CAS CAR 180.000 10.0 2 -O71 const_20 CAN CAO CAP CAT 180.000 10.0 2 -O71 const_26 CAT CAP CAQ OBD 0.000 10.0 2 -O71 sp2_sp2_13 CAO CAP CAT CAU 180.000 5.0 2 -O71 const_27 CAP CAQ CAR CAS 0.000 10.0 2 -O71 sp2_sp2_2 CAP CAQ OBD CBE 180.000 5.0 2 -O71 const_31 CAQ CAR CAS CAN 0.000 10.0 2 -O71 sp2_sp2_3 CAQ CAR OBF CBE 0.000 5.0 2 -O71 const_35 CAY CAT CAU CAV 0.000 10.0 2 -O71 const_57 CAU CAT CAY CAX 0.000 10.0 2 -O71 const_39 CAT CAU CAV CAW 0.000 10.0 2 -O71 const_44 CAU CAV CAW CAZ 180.000 10.0 2 -O71 const_sp2_sp2_8 CAK C5 C6 NAG 0.000 5.0 2 -O71 other_tor_1 CAL CAK C5 C6 90.000 10.0 1 -O71 const_49 CAZ CAW CAX CAY 180.000 10.0 2 -O71 sp2_sp3_8 CAV CAW CAZ CBA -90.000 10.0 6 -O71 const_51 CAW CAX CAY CAT 0.000 10.0 2 -O71 sp2_sp3_2 OBC CBA CAZ CAW 120.000 10.0 6 -O71 sp3_sp3_1 OBF CBE OBD CAQ -60.000 10.0 3 -O71 sp3_sp3_4 OBD CBE OBF CAR 60.000 10.0 3 -O71 sp2_sp2_7 N1 C6 NAG H20 0.000 5.0 2 -O71 const_10 NAG C6 N1 C2 180.000 10.0 2 -O71 const_12 NAH C2 N1 C6 180.000 10.0 2 -O71 const_14 NAH C2 N3 C4 180.000 10.0 2 -O71 sp2_sp2_9 N1 C2 NAH H22 180.000 5.0 2 -O71 sp3_sp3_7 C4 CAI CAJ H3 180.000 10.0 3 -O71 other_tor_3 C5 CAK CAL CAM 180.000 10.0 1 +O71 const_0 CAI C4 C5 CAK 0.000 0.0 1 +O71 const_1 CAI C4 N3 C2 180.000 0.0 1 +O71 sp2_sp3_1 C5 C4 CAI CAJ -90.000 20.0 6 +O71 sp2_sp3_2 CAO CAN CAM CAL 150.000 20.0 6 +O71 sp3_sp3_1 CAL CAM CBG H17 180.000 10.0 3 +O71 const_2 CAM CAN CAO CAP 180.000 0.0 1 +O71 const_3 CAM CAN CAS CAR 180.000 0.0 1 +O71 const_4 CAN CAO CAP CAT 180.000 0.0 1 +O71 const_5 CAT CAP CAQ OBD 0.000 0.0 1 +O71 sp2_sp2_1 CAO CAP CAT CAU 180.000 5.0 2 +O71 const_6 CAP CAQ CAR CAS 0.000 0.0 1 +O71 sp2_sp2_2 CAP CAQ OBD CBE 180.000 5.0 1 +O71 const_7 CAQ CAR CAS CAN 0.000 0.0 1 +O71 sp2_sp2_3 CAQ CAR OBF CBE 0.000 5.0 1 +O71 const_8 CAY CAT CAU CAV 0.000 0.0 1 +O71 const_9 CAU CAT CAY CAX 0.000 0.0 1 +O71 const_10 CAT CAU CAV CAW 0.000 0.0 1 +O71 const_11 CAU CAV CAW CAZ 180.000 0.0 1 +O71 const_12 CAK C5 C6 NAG 0.000 0.0 1 +O71 const_13 CAZ CAW CAX CAY 180.000 0.0 1 +O71 sp2_sp3_3 CAV CAW CAZ CBA -90.000 20.0 6 +O71 const_14 CAW CAX CAY CAT 0.000 0.0 1 +O71 sp2_sp3_4 OBC CBA CAZ CAW 120.000 20.0 6 +O71 sp2_sp3_5 OBF CBE OBD CAQ -60.000 20.0 3 +O71 sp2_sp3_6 OBD CBE OBF CAR 60.000 20.0 3 +O71 sp2_sp2_4 N1 C6 NAG H20 0.000 5.0 2 +O71 const_15 NAG C6 N1 C2 180.000 0.0 1 +O71 const_16 NAH C2 N1 C6 180.000 0.0 1 +O71 const_17 NAH C2 N3 C4 180.000 0.0 1 +O71 sp2_sp2_5 N1 C2 NAH H22 180.000 5.0 2 +O71 sp3_sp3_2 C4 CAI CAJ H3 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -303,77 +365,109 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -O71 chir_1 CAM CAL CAN CBG positive +O71 chir_1 CAM CAL CAN CBG positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -O71 plan-1 C2 0.020 -O71 plan-1 C4 0.020 -O71 plan-1 C5 0.020 -O71 plan-1 C6 0.020 -O71 plan-1 CAI 0.020 -O71 plan-1 CAK 0.020 -O71 plan-1 N1 0.020 -O71 plan-1 N3 0.020 -O71 plan-1 NAG 0.020 -O71 plan-1 NAH 0.020 -O71 plan-2 CAM 0.020 -O71 plan-2 CAN 0.020 -O71 plan-2 CAO 0.020 -O71 plan-2 CAP 0.020 -O71 plan-2 CAQ 0.020 -O71 plan-2 CAR 0.020 -O71 plan-2 CAS 0.020 -O71 plan-2 CAT 0.020 -O71 plan-2 H7 0.020 -O71 plan-2 H8 0.020 -O71 plan-2 OBD 0.020 -O71 plan-2 OBF 0.020 -O71 plan-3 CAP 0.020 -O71 plan-3 CAT 0.020 -O71 plan-3 CAU 0.020 -O71 plan-3 CAV 0.020 -O71 plan-3 CAW 0.020 -O71 plan-3 CAX 0.020 -O71 plan-3 CAY 0.020 -O71 plan-3 CAZ 0.020 -O71 plan-3 H10 0.020 -O71 plan-3 H11 0.020 -O71 plan-3 H12 0.020 -O71 plan-3 H9 0.020 -O71 plan-4 CAZ 0.020 -O71 plan-4 CBA 0.020 -O71 plan-4 OBB 0.020 -O71 plan-4 OBC 0.020 -O71 plan-5 C6 0.020 -O71 plan-5 H20 0.020 -O71 plan-5 H21 0.020 -O71 plan-5 NAG 0.020 -O71 plan-6 C2 0.020 -O71 plan-6 H22 0.020 -O71 plan-6 H23 0.020 -O71 plan-6 NAH 0.020 +O71 plan-1 C2 0.020 +O71 plan-1 C4 0.020 +O71 plan-1 C5 0.020 +O71 plan-1 C6 0.020 +O71 plan-1 CAI 0.020 +O71 plan-1 CAK 0.020 +O71 plan-1 N1 0.020 +O71 plan-1 N3 0.020 +O71 plan-1 NAG 0.020 +O71 plan-1 NAH 0.020 +O71 plan-2 CAM 0.020 +O71 plan-2 CAN 0.020 +O71 plan-2 CAO 0.020 +O71 plan-2 CAP 0.020 +O71 plan-2 CAQ 0.020 +O71 plan-2 CAR 0.020 +O71 plan-2 CAS 0.020 +O71 plan-2 CAT 0.020 +O71 plan-2 H7 0.020 +O71 plan-2 H8 0.020 +O71 plan-2 OBD 0.020 +O71 plan-2 OBF 0.020 +O71 plan-3 CAP 0.020 +O71 plan-3 CAT 0.020 +O71 plan-3 CAU 0.020 +O71 plan-3 CAV 0.020 +O71 plan-3 CAW 0.020 +O71 plan-3 CAX 0.020 +O71 plan-3 CAY 0.020 +O71 plan-3 CAZ 0.020 +O71 plan-3 H10 0.020 +O71 plan-3 H11 0.020 +O71 plan-3 H12 0.020 +O71 plan-3 H9 0.020 +O71 plan-4 CAZ 0.020 +O71 plan-4 CBA 0.020 +O71 plan-4 OBB 0.020 +O71 plan-4 OBC 0.020 +O71 plan-5 C6 0.020 +O71 plan-5 H20 0.020 +O71 plan-5 H21 0.020 +O71 plan-5 NAG 0.020 +O71 plan-6 C2 0.020 +O71 plan-6 H22 0.020 +O71 plan-6 H23 0.020 +O71 plan-6 NAH 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +O71 ring-1 C4 YES +O71 ring-1 C5 YES +O71 ring-1 C6 YES +O71 ring-1 N1 YES +O71 ring-1 N3 YES +O71 ring-1 C2 YES +O71 ring-2 CAN YES +O71 ring-2 CAO YES +O71 ring-2 CAP YES +O71 ring-2 CAQ YES +O71 ring-2 CAR YES +O71 ring-2 CAS YES +O71 ring-3 CAQ NO +O71 ring-3 CAR NO +O71 ring-3 CBE NO +O71 ring-3 OBD NO +O71 ring-3 OBF NO +O71 ring-4 CAT YES +O71 ring-4 CAU YES +O71 ring-4 CAV YES +O71 ring-4 CAW YES +O71 ring-4 CAX YES +O71 ring-4 CAY YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -O71 SMILES ACDLabs 12.01 c4(CC)c(C#CC(c1cc3c(c(c1)c2ccc(cc2)CC(O)=O)OCO3)C)c(nc(n4)N)N -O71 InChI InChI 1.03 InChI=1S/C25H24N4O4/c1-3-20-18(24(26)29-25(27)28-20)9-4-14(2)17-11-19(23-21(12-17)32-13-33-23)16-7-5-15(6-8-16)10-22(30)31/h5-8,11-12,14H,3,10,13H2,1-2H3,(H,30,31)(H4,26,27,28,29)/t14-/m1/s1 -O71 InChIKey InChI 1.03 DFNOGZMANMBRCF-CQSZACIVSA-N -O71 SMILES_CANONICAL CACTVS 3.385 CCc1nc(N)nc(N)c1C#C[C@@H](C)c2cc3OCOc3c(c2)c4ccc(CC(O)=O)cc4 -O71 SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1C#C[CH](C)c2cc3OCOc3c(c2)c4ccc(CC(O)=O)cc4 -O71 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CCc1c(c(nc(n1)N)N)C#C[C@@H](C)c2cc(c3c(c2)OCO3)c4ccc(cc4)CC(=O)O -O71 SMILES "OpenEye OEToolkits" 2.0.7 CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(c3c(c2)OCO3)c4ccc(cc4)CC(=O)O +O71 SMILES ACDLabs 12.01 "c4(CC)c(C#CC(c1cc3c(c(c1)c2ccc(cc2)CC(O)=O)OCO3)C)c(nc(n4)N)N" +O71 InChI InChI 1.03 "InChI=1S/C25H24N4O4/c1-3-20-18(24(26)29-25(27)28-20)9-4-14(2)17-11-19(23-21(12-17)32-13-33-23)16-7-5-15(6-8-16)10-22(30)31/h5-8,11-12,14H,3,10,13H2,1-2H3,(H,30,31)(H4,26,27,28,29)/t14-/m1/s1" +O71 InChIKey InChI 1.03 DFNOGZMANMBRCF-CQSZACIVSA-N +O71 SMILES_CANONICAL CACTVS 3.385 "CCc1nc(N)nc(N)c1C#C[C@@H](C)c2cc3OCOc3c(c2)c4ccc(CC(O)=O)cc4" +O71 SMILES CACTVS 3.385 "CCc1nc(N)nc(N)c1C#C[CH](C)c2cc3OCOc3c(c2)c4ccc(CC(O)=O)cc4" +O71 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1c(c(nc(n1)N)N)C#C[C@@H](C)c2cc(c3c(c2)OCO3)c4ccc(cc4)CC(=O)O" +O71 SMILES "OpenEye OEToolkits" 2.0.7 "CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(c3c(c2)OCO3)c4ccc(cc4)CC(=O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -O71 acedrg 243 "dictionary generator" -O71 acedrg_database 11 "data source" -O71 rdkit 2017.03.2 "Chemoinformatics tool" -O71 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +O71 acedrg 326 "dictionary generator" +O71 acedrg_database 12 "data source" +O71 rdkit 2023.03.3 "Chemoinformatics tool" +O71 servalcat 0.4.120 'optimization tool' diff --git a/o/O75.cif b/o/O75.cif index 7374a6f5c..1a916da0a 100644 --- a/o/O75.cif +++ b/o/O75.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,159 +7,230 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -O75 O75 N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide NON-POLYMER 64 36 . -# +O75 O75 "N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide" NON-POLYMER 64 36 . + data_comp_O75 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -O75 C1 C CR6 0 13.832 -2.990 7.068 -O75 N2 N NRD6 0 15.034 -3.107 6.464 -O75 C3 C CR6 0 16.014 -2.269 6.828 -O75 N4 N NRD6 0 15.875 -1.312 7.754 -O75 C5 C CR6 0 14.683 -1.184 8.364 -O75 C6 C CR16 0 13.618 -2.020 8.041 -O75 C7 C CSP 0 17.293 -2.402 6.181 -O75 N8 N NSP 0 18.344 -2.505 5.720 -O75 C9 C CH2 0 14.569 -0.098 9.391 -O75 C10 C CH2 0 14.493 1.298 8.818 -O75 C11 C CH3 0 13.233 1.539 8.006 -O75 C12 C CR6 0 12.765 -3.940 6.644 -O75 C13 C CR16 0 11.439 -3.513 6.517 -O75 C14 C CR6 0 10.428 -4.387 6.115 -O75 C15 C CR16 0 10.748 -5.722 5.861 -O75 C16 C CR6 0 12.058 -6.169 5.982 -O75 C17 C CR16 0 13.057 -5.279 6.369 -O75 C18 C CT 0 12.400 -7.599 5.685 -O75 F19 F F 0 12.779 -7.782 4.425 -O75 F20 F F 0 11.386 -8.438 5.884 -O75 F21 F F 0 13.395 -8.066 6.434 -O75 C22 C C 0 9.009 -3.900 6.011 -O75 O23 O O 0 8.530 -3.298 6.972 -O75 N24 N N 0 8.235 -4.285 4.971 -O75 C25 C CH2 0 8.737 -4.373 3.575 -O75 C26 C CR6 0 8.233 -3.279 2.659 -O75 C27 C CR16 0 8.751 -1.992 2.743 -O75 C28 C CR16 0 8.287 -0.988 1.902 -O75 C29 C CR16 0 7.303 -1.259 0.973 -O75 C30 C CR16 0 6.780 -2.532 0.881 -O75 C31 C CR16 0 7.241 -3.539 1.720 -O75 C32 C CH2 0 6.784 -4.510 5.156 -O75 C33 C CH2 0 6.497 -5.648 6.123 -O75 N34 N NT 0 5.074 -5.976 6.245 -O75 C35 C CH3 0 4.883 -7.360 6.698 -O75 C36 C CH3 0 4.388 -5.056 7.164 -O75 H6 H H 0 12.784 -1.924 8.469 -O75 H9 H H 0 15.343 -0.142 9.992 -O75 H9A H H 0 13.765 -0.252 9.933 -O75 H10 H H 0 15.274 1.454 8.245 -O75 H10A H H 0 14.526 1.949 9.551 -O75 H11 H H 0 13.105 2.495 7.878 -O75 H11A H H 0 12.466 1.171 8.477 -O75 H11B H H 0 13.317 1.106 7.138 -O75 H13 H H 0 11.225 -2.625 6.698 -O75 H15 H H 0 10.060 -6.311 5.593 -O75 H17 H H 0 13.948 -5.581 6.450 -O75 H25 H H 0 8.464 -5.243 3.215 -O75 H25A H H 0 9.716 -4.346 3.585 -O75 H27 H H 0 9.425 -1.800 3.375 -O75 H28 H H 0 8.647 -0.117 1.967 -O75 H29 H H 0 6.988 -0.576 0.403 -O75 H30 H H 0 6.107 -2.720 0.247 -O75 H31 H H 0 6.878 -4.408 1.651 -O75 H32 H H 0 6.374 -4.720 4.290 -O75 H32A H H 0 6.372 -3.686 5.494 -O75 H33 H H 0 6.846 -5.411 7.008 -O75 H33A H H 0 6.986 -6.441 5.817 -O75 H35 H H 0 3.930 -7.536 6.829 -O75 H35A H H 0 5.357 -7.496 7.542 -O75 H35B H H 0 5.234 -7.977 6.026 -O75 H36 H H 0 4.529 -4.134 6.874 -O75 H36A H H 0 4.744 -5.170 8.067 -O75 H36B H H 0 3.431 -5.250 7.166 +O75 C1 C1 C CR6 0 1.909 1.878 0.990 +O75 N2 N2 N N20 0 2.048 2.828 1.938 +O75 C3 C3 C CR6 0 2.996 2.662 2.860 +O75 N4 N4 N N20 0 3.809 1.613 2.946 +O75 C5 C5 C CR6 0 3.666 0.642 2.030 +O75 C6 C6 C CR16 0 2.706 0.736 1.039 +O75 C7 C7 C CSP 0 3.149 3.708 3.853 +O75 N8 N8 N NSP 0 3.269 4.529 4.634 +O75 C9 C9 C CH2 0 4.596 -0.537 2.132 +O75 C10 C10 C CH2 0 4.012 -1.799 2.748 +O75 C11 C11 C CH3 0 4.272 -1.916 4.249 +O75 C12 C12 C CR6 0 0.819 2.083 -0.017 +O75 C13 C13 C CR16 0 0.215 1.011 -0.681 +O75 C14 C14 C CR6 0 -0.771 1.190 -1.653 +O75 C15 C15 C CR16 0 -1.172 2.492 -1.955 +O75 C16 C16 C CR6 0 -0.563 3.571 -1.333 +O75 C17 C17 C CR16 0 0.424 3.358 -0.376 +O75 C18 C18 C CT 0 -0.982 4.976 -1.669 +O75 F19 F19 F F 0 -1.504 5.119 -2.878 +O75 F20 F20 F F 0 -1.886 5.452 -0.832 +O75 F21 F21 F F 0 0.013 5.850 -1.656 +O75 C22 C22 C C 0 -1.458 0.021 -2.329 +O75 O23 O23 O O 0 -1.772 0.171 -3.510 +O75 N24 N24 N NH0 0 -1.708 -1.153 -1.668 +O75 C25 C25 C CH2 0 -2.311 -1.161 -0.315 +O75 C26 C26 C CR6 0 -3.607 -0.384 -0.222 +O75 C27 C27 C CR16 0 -3.651 0.866 0.380 +O75 C28 C28 C CR16 0 -4.842 1.572 0.454 +O75 C29 C29 C CR16 0 -5.995 1.041 -0.074 +O75 C30 C30 C CR16 0 -5.965 -0.193 -0.677 +O75 C31 C31 C CR16 0 -4.777 -0.904 -0.754 +O75 C32 C32 C CH2 0 -1.606 -2.454 -2.377 +O75 C33 C33 C CH2 0 -0.200 -3.032 -2.519 +O75 N34 N34 N N30 0 0.727 -2.723 -1.358 +O75 C35 C35 C CH3 0 0.842 -3.809 -0.367 +O75 C36 C36 C CH3 0 2.033 -2.179 -1.774 +O75 H6 H6 H H 0 2.629 0.054 0.395 +O75 H9 H9 H H 0 5.395 -0.273 2.635 +O75 H9A H9A H H 0 4.919 -0.760 1.234 +O75 H10 H10 H H 0 4.396 -2.577 2.302 +O75 H10A H10A H H 0 3.048 -1.815 2.594 +O75 H11 H11 H H 0 3.870 -2.739 4.586 +O75 H11A H11A H H 0 3.877 -1.152 4.713 +O75 H11B H11B H H 0 5.234 -1.935 4.417 +O75 H13 H13 H H 0 0.469 0.130 -0.462 +O75 H15 H15 H H 0 -1.845 2.628 -2.603 +O75 H17 H17 H H 0 0.826 4.099 0.043 +O75 H25 H25 H H 0 -1.665 -0.784 0.321 +O75 H25A H25A H H 0 -2.483 -2.088 -0.032 +O75 H27 H27 H H 0 -2.864 1.237 0.745 +O75 H28 H28 H H 0 -4.860 2.420 0.869 +O75 H29 H29 H H 0 -6.805 1.523 -0.023 +O75 H30 H30 H H 0 -6.755 -0.560 -1.040 +O75 H31 H31 H H 0 -4.765 -1.751 -1.170 +O75 H32 H32 H H 0 -1.977 -2.351 -3.273 +O75 H32A H32A H H 0 -2.158 -3.120 -1.924 +O75 H33 H33 H H 0 0.188 -2.681 -3.350 +O75 H33A H33A H H 0 -0.276 -4.006 -2.625 +O75 H35 H35 H H 0 1.401 -3.521 0.381 +O75 H35A H35A H H 0 1.241 -4.598 -0.783 +O75 H35B H35B H H 0 -0.044 -4.039 -0.029 +O75 H36 H36 H H 0 2.516 -2.842 -2.305 +O75 H36A H36A H H 0 2.563 -1.945 -0.988 +O75 H36B H36B H H 0 1.897 -1.376 -2.312 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +O75 C1 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|C<2>,1|C<4>,1|N<2>,2|C<3>,2|H<1>} +O75 N2 N[6a](C[6a]C[6a]2)(C[6a]N[6a]C){1|H<1>,3|C<3>} +O75 C3 C[6a](N[6a]C[6a])2(CN){1|C<4>,2|C<3>} +O75 N4 N[6a](C[6a]C[6a]C)(C[6a]N[6a]C){1|C<3>,1|H<1>} +O75 C5 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<2>,1|C<3>,1|N<2>} +O75 C6 C[6a](C[6a]C[6a]N[6a])(C[6a]N[6a]C)(H){3|C<3>} +O75 C7 C(C[6a]N[6a]2)(N) +O75 N8 N(CC[6a]) +O75 C9 C(C[6a]C[6a]N[6a])(CCHH)(H)2 +O75 C10 C(CC[6a]HH)(CH3)(H)2 +O75 C11 C(CCHH)(H)3 +O75 C12 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)2{1|C<4>,1|H<1>,4|C<3>} +O75 C13 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|H<1>} +O75 C14 C[6a](C[6a]C[6a]H)2(CNO){1|C<4>,2|C<3>} +O75 C15 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +O75 C16 C[6a](C[6a]C[6a]H)2(CF3){3|C<3>} +O75 C17 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|H<1>} +O75 C18 C(C[6a]C[6a]2)(F)3 +O75 F19 F(CC[6a]FF) +O75 F20 F(CC[6a]FF) +O75 F21 F(CC[6a]FF) +O75 C22 C(C[6a]C[6a]2)(NCC)(O) +O75 O23 O(CC[6a]N) +O75 N24 N(CC[6a]HH)(CC[6a]O)(CCHH) +O75 C25 C(C[6a]C[6a]2)(NCC)(H)2 +O75 C26 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +O75 C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +O75 C28 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +O75 C29 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +O75 C30 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +O75 C31 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +O75 C32 C(CHHN)(NCC)(H)2 +O75 C33 C(CHHN)(NCC)(H)2 +O75 N34 N(CCHH)(CH3)2 +O75 C35 C(NCC)(H)3 +O75 C36 C(NCC)(H)3 +O75 H6 H(C[6a]C[6a]2) +O75 H9 H(CC[6a]CH) +O75 H9A H(CC[6a]CH) +O75 H10 H(CCCH) +O75 H10A H(CCCH) +O75 H11 H(CCHH) +O75 H11A H(CCHH) +O75 H11B H(CCHH) +O75 H13 H(C[6a]C[6a]2) +O75 H15 H(C[6a]C[6a]2) +O75 H17 H(C[6a]C[6a]2) +O75 H25 H(CC[6a]HN) +O75 H25A H(CC[6a]HN) +O75 H27 H(C[6a]C[6a]2) +O75 H28 H(C[6a]C[6a]2) +O75 H29 H(C[6a]C[6a]2) +O75 H30 H(C[6a]C[6a]2) +O75 H31 H(C[6a]C[6a]2) +O75 H32 H(CCHN) +O75 H32A H(CCHN) +O75 H33 H(CCHN) +O75 H33A H(CCHN) +O75 H35 H(CHHN) +O75 H35A H(CHHN) +O75 H35B H(CHHN) +O75 H36 H(CHHN) +O75 H36A H(CHHN) +O75 H36B H(CHHN) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -O75 C1 C6 SINGLE y 1.388 0.0100 1.388 0.0100 -O75 C1 N2 DOUBLE y 1.345 0.0105 1.345 0.0105 -O75 N2 C3 SINGLE y 1.331 0.0124 1.331 0.0124 -O75 C3 N4 DOUBLE y 1.331 0.0124 1.331 0.0124 -O75 N4 C5 SINGLE y 1.341 0.0107 1.341 0.0107 -O75 C5 C9 SINGLE n 1.499 0.0116 1.499 0.0116 -O75 C5 C6 DOUBLE y 1.389 0.0100 1.389 0.0100 -O75 C3 C7 SINGLE n 1.440 0.0102 1.440 0.0102 -O75 C7 N8 TRIPLE n 1.149 0.0200 1.149 0.0200 -O75 C9 C10 SINGLE n 1.509 0.0200 1.509 0.0200 -O75 C10 C11 SINGLE n 1.517 0.0200 1.517 0.0200 -O75 C1 C12 SINGLE n 1.486 0.0100 1.486 0.0100 -O75 C12 C13 DOUBLE y 1.392 0.0113 1.392 0.0113 -O75 C13 C14 SINGLE y 1.391 0.0100 1.391 0.0100 -O75 C14 C22 SINGLE n 1.502 0.0100 1.502 0.0100 -O75 C14 C15 DOUBLE y 1.392 0.0100 1.392 0.0100 -O75 C15 C16 SINGLE y 1.385 0.0100 1.385 0.0100 -O75 C16 C17 DOUBLE y 1.388 0.0100 1.388 0.0100 -O75 C12 C17 SINGLE y 1.392 0.0100 1.392 0.0100 -O75 C16 C18 SINGLE n 1.495 0.0100 1.495 0.0100 -O75 C18 F21 SINGLE n 1.329 0.0183 1.329 0.0183 -O75 C18 F19 SINGLE n 1.329 0.0183 1.329 0.0183 -O75 C18 F20 SINGLE n 1.329 0.0183 1.329 0.0183 -O75 C22 O23 DOUBLE n 1.230 0.0114 1.230 0.0114 -O75 C22 N24 SINGLE n 1.344 0.0100 1.344 0.0100 -O75 N24 C32 SINGLE n 1.475 0.0100 1.475 0.0100 -O75 N24 C25 SINGLE n 1.463 0.0200 1.463 0.0200 -O75 C25 C26 SINGLE n 1.512 0.0100 1.512 0.0100 -O75 C26 C27 DOUBLE y 1.386 0.0100 1.386 0.0100 -O75 C27 C28 SINGLE y 1.386 0.0100 1.386 0.0100 -O75 C28 C29 DOUBLE y 1.376 0.0124 1.376 0.0124 -O75 C29 C30 SINGLE y 1.374 0.0127 1.374 0.0127 -O75 C30 C31 DOUBLE y 1.386 0.0100 1.386 0.0100 -O75 C26 C31 SINGLE y 1.386 0.0100 1.386 0.0100 -O75 C32 C33 SINGLE n 1.515 0.0157 1.515 0.0157 -O75 C33 N34 SINGLE n 1.461 0.0111 1.461 0.0111 -O75 N34 C35 SINGLE n 1.466 0.0117 1.466 0.0117 -O75 N34 C36 SINGLE n 1.466 0.0117 1.466 0.0117 -O75 C6 H6 SINGLE n 1.082 0.0130 0.942 0.0177 -O75 C9 H9 SINGLE n 1.089 0.0100 0.981 0.0150 -O75 C9 H9A SINGLE n 1.089 0.0100 0.981 0.0150 -O75 C10 H10 SINGLE n 1.089 0.0100 0.981 0.0200 -O75 C10 H10A SINGLE n 1.089 0.0100 0.981 0.0200 -O75 C11 H11 SINGLE n 1.089 0.0100 0.973 0.0157 -O75 C11 H11A SINGLE n 1.089 0.0100 0.973 0.0157 -O75 C11 H11B SINGLE n 1.089 0.0100 0.973 0.0157 -O75 C13 H13 SINGLE n 1.082 0.0130 0.932 0.0100 -O75 C15 H15 SINGLE n 1.082 0.0130 0.944 0.0147 -O75 C17 H17 SINGLE n 1.082 0.0130 0.944 0.0200 -O75 C25 H25 SINGLE n 1.089 0.0100 0.981 0.0161 -O75 C25 H25A SINGLE n 1.089 0.0100 0.981 0.0161 -O75 C27 H27 SINGLE n 1.082 0.0130 0.944 0.0174 -O75 C28 H28 SINGLE n 1.082 0.0130 0.944 0.0175 -O75 C29 H29 SINGLE n 1.082 0.0130 0.944 0.0161 -O75 C30 H30 SINGLE n 1.082 0.0130 0.944 0.0175 -O75 C31 H31 SINGLE n 1.082 0.0130 0.944 0.0174 -O75 C32 H32 SINGLE n 1.089 0.0100 0.981 0.0152 -O75 C32 H32A SINGLE n 1.089 0.0100 0.981 0.0152 -O75 C33 H33 SINGLE n 1.089 0.0100 0.980 0.0143 -O75 C33 H33A SINGLE n 1.089 0.0100 0.980 0.0143 -O75 C35 H35 SINGLE n 1.089 0.0100 0.977 0.0113 -O75 C35 H35A SINGLE n 1.089 0.0100 0.977 0.0113 -O75 C35 H35B SINGLE n 1.089 0.0100 0.977 0.0113 -O75 C36 H36 SINGLE n 1.089 0.0100 0.977 0.0113 -O75 C36 H36A SINGLE n 1.089 0.0100 0.977 0.0113 -O75 C36 H36B SINGLE n 1.089 0.0100 0.977 0.0113 +O75 C1 C6 SINGLE y 1.389 0.0100 1.389 0.0100 +O75 C1 N2 DOUBLE y 1.345 0.0120 1.345 0.0120 +O75 N2 C3 SINGLE y 1.332 0.0200 1.332 0.0200 +O75 C3 N4 DOUBLE y 1.332 0.0200 1.332 0.0200 +O75 N4 C5 SINGLE y 1.343 0.0111 1.343 0.0111 +O75 C5 C9 SINGLE n 1.502 0.0109 1.502 0.0109 +O75 C5 C6 DOUBLE y 1.381 0.0138 1.381 0.0138 +O75 C3 C7 SINGLE n 1.450 0.0200 1.450 0.0200 +O75 C7 N8 TRIPLE n 1.139 0.0152 1.139 0.0152 +O75 C9 C10 SINGLE n 1.516 0.0102 1.516 0.0102 +O75 C10 C11 SINGLE n 1.518 0.0195 1.518 0.0195 +O75 C1 C12 SINGLE n 1.486 0.0100 1.486 0.0100 +O75 C12 C13 DOUBLE y 1.393 0.0100 1.393 0.0100 +O75 C13 C14 SINGLE y 1.393 0.0100 1.393 0.0100 +O75 C14 C22 SINGLE n 1.502 0.0113 1.502 0.0113 +O75 C14 C15 DOUBLE y 1.393 0.0100 1.393 0.0100 +O75 C15 C16 SINGLE y 1.385 0.0100 1.385 0.0100 +O75 C16 C17 DOUBLE y 1.390 0.0100 1.390 0.0100 +O75 C12 C17 SINGLE y 1.369 0.0200 1.369 0.0200 +O75 C16 C18 SINGLE n 1.495 0.0131 1.495 0.0131 +O75 C18 F21 SINGLE n 1.323 0.0200 1.323 0.0200 +O75 C18 F19 SINGLE n 1.323 0.0200 1.323 0.0200 +O75 C18 F20 SINGLE n 1.323 0.0200 1.323 0.0200 +O75 C22 O23 DOUBLE n 1.228 0.0100 1.228 0.0100 +O75 C22 N24 SINGLE n 1.355 0.0102 1.355 0.0102 +O75 N24 C32 SINGLE n 1.474 0.0100 1.474 0.0100 +O75 N24 C25 SINGLE n 1.469 0.0100 1.469 0.0100 +O75 C25 C26 SINGLE n 1.512 0.0100 1.512 0.0100 +O75 C26 C27 DOUBLE y 1.386 0.0102 1.386 0.0102 +O75 C27 C28 SINGLE y 1.386 0.0131 1.386 0.0131 +O75 C28 C29 DOUBLE y 1.376 0.0151 1.376 0.0151 +O75 C29 C30 SINGLE y 1.375 0.0155 1.375 0.0155 +O75 C30 C31 DOUBLE y 1.386 0.0131 1.386 0.0131 +O75 C26 C31 SINGLE y 1.386 0.0102 1.386 0.0102 +O75 C32 C33 SINGLE n 1.522 0.0125 1.522 0.0125 +O75 C33 N34 SINGLE n 1.467 0.0200 1.467 0.0200 +O75 N34 C35 SINGLE n 1.458 0.0123 1.458 0.0123 +O75 N34 C36 SINGLE n 1.458 0.0123 1.458 0.0123 +O75 C6 H6 SINGLE n 1.085 0.0150 0.942 0.0153 +O75 C9 H9 SINGLE n 1.092 0.0100 0.979 0.0139 +O75 C9 H9A SINGLE n 1.092 0.0100 0.979 0.0139 +O75 C10 H10 SINGLE n 1.092 0.0100 0.975 0.0200 +O75 C10 H10A SINGLE n 1.092 0.0100 0.975 0.0200 +O75 C11 H11 SINGLE n 1.092 0.0100 0.976 0.0140 +O75 C11 H11A SINGLE n 1.092 0.0100 0.976 0.0140 +O75 C11 H11B SINGLE n 1.092 0.0100 0.976 0.0140 +O75 C13 H13 SINGLE n 1.085 0.0150 0.947 0.0200 +O75 C15 H15 SINGLE n 1.085 0.0150 0.944 0.0149 +O75 C17 H17 SINGLE n 1.085 0.0150 0.943 0.0173 +O75 C25 H25 SINGLE n 1.092 0.0100 0.984 0.0179 +O75 C25 H25A SINGLE n 1.092 0.0100 0.984 0.0179 +O75 C27 H27 SINGLE n 1.085 0.0150 0.944 0.0143 +O75 C28 H28 SINGLE n 1.085 0.0150 0.944 0.0180 +O75 C29 H29 SINGLE n 1.085 0.0150 0.944 0.0170 +O75 C30 H30 SINGLE n 1.085 0.0150 0.944 0.0180 +O75 C31 H31 SINGLE n 1.085 0.0150 0.944 0.0143 +O75 C32 H32 SINGLE n 1.092 0.0100 0.976 0.0101 +O75 C32 H32A SINGLE n 1.092 0.0100 0.976 0.0101 +O75 C33 H33 SINGLE n 1.092 0.0100 0.981 0.0155 +O75 C33 H33A SINGLE n 1.092 0.0100 0.981 0.0155 +O75 C35 H35 SINGLE n 1.092 0.0100 0.974 0.0200 +O75 C35 H35A SINGLE n 1.092 0.0100 0.974 0.0200 +O75 C35 H35B SINGLE n 1.092 0.0100 0.974 0.0200 +O75 C36 H36 SINGLE n 1.092 0.0100 0.974 0.0200 +O75 C36 H36A SINGLE n 1.092 0.0100 0.974 0.0200 +O75 C36 H36B SINGLE n 1.092 0.0100 0.974 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -168,120 +238,121 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -O75 C6 C1 N2 121.352 1.50 -O75 C6 C1 C12 122.191 1.50 -O75 N2 C1 C12 116.457 1.50 -O75 C1 N2 C3 117.867 1.50 -O75 N2 C3 N4 123.574 1.50 -O75 N2 C3 C7 118.213 1.50 -O75 N4 C3 C7 118.213 1.50 -O75 C3 N4 C5 117.726 1.50 -O75 N4 C5 C9 116.371 1.50 -O75 N4 C5 C6 121.278 1.50 -O75 C9 C5 C6 122.351 1.50 -O75 C1 C6 C5 118.204 1.50 -O75 C1 C6 H6 121.215 1.50 -O75 C5 C6 H6 120.581 1.50 -O75 C3 C7 N8 177.968 1.50 -O75 C5 C9 C10 114.198 2.33 -O75 C5 C9 H9 108.941 1.50 -O75 C5 C9 H9A 108.941 1.50 -O75 C10 C9 H9 108.125 1.50 -O75 C10 C9 H9A 108.125 1.50 -O75 H9 C9 H9A 107.399 1.87 -O75 C9 C10 C11 112.977 1.82 -O75 C9 C10 H10 109.304 1.50 -O75 C9 C10 H10A 109.304 1.50 -O75 C11 C10 H10 108.952 1.50 -O75 C11 C10 H10A 108.952 1.50 -O75 H10 C10 H10A 107.816 1.50 -O75 C10 C11 H11 109.589 1.50 -O75 C10 C11 H11A 109.589 1.50 -O75 C10 C11 H11B 109.589 1.50 -O75 H11 C11 H11A 109.380 1.50 -O75 H11 C11 H11B 109.380 1.50 -O75 H11A C11 H11B 109.380 1.50 -O75 C1 C12 C13 120.983 1.50 -O75 C1 C12 C17 120.983 1.50 -O75 C13 C12 C17 118.034 1.50 -O75 C12 C13 C14 120.857 1.50 -O75 C12 C13 H13 119.529 1.50 -O75 C14 C13 H13 119.621 1.50 -O75 C13 C14 C22 120.619 2.89 -O75 C13 C14 C15 118.706 1.50 -O75 C22 C14 C15 120.674 1.50 -O75 C14 C15 C16 120.663 1.50 -O75 C14 C15 H15 119.120 1.50 -O75 C16 C15 H15 120.217 1.50 -O75 C15 C16 C17 120.602 1.50 -O75 C15 C16 C18 119.760 1.50 -O75 C17 C16 C18 119.638 1.50 -O75 C16 C17 C12 121.129 1.50 -O75 C16 C17 H17 119.528 1.50 -O75 C12 C17 H17 119.343 1.50 -O75 C16 C18 F21 112.813 1.50 -O75 C16 C18 F19 112.813 1.50 -O75 C16 C18 F20 112.813 1.50 -O75 F21 C18 F19 105.974 1.50 -O75 F21 C18 F20 105.974 1.50 -O75 F19 C18 F20 105.974 1.50 -O75 C14 C22 O23 120.100 1.60 -O75 C14 C22 N24 118.311 1.50 -O75 O23 C22 N24 121.589 1.50 -O75 C22 N24 C32 122.199 3.00 -O75 C22 N24 C25 120.315 1.81 -O75 C32 N24 C25 117.486 2.02 -O75 N24 C25 C26 114.382 2.00 -O75 N24 C25 H25 107.753 1.50 -O75 N24 C25 H25A 107.753 1.50 -O75 C26 C25 H25 108.961 1.50 -O75 C26 C25 H25A 108.961 1.50 -O75 H25 C25 H25A 107.928 1.50 -O75 C25 C26 C27 120.710 1.50 -O75 C25 C26 C31 120.710 1.50 -O75 C27 C26 C31 118.580 1.50 -O75 C26 C27 C28 120.442 1.50 -O75 C26 C27 H27 119.742 1.50 -O75 C28 C27 H27 119.815 1.50 -O75 C27 C28 C29 120.273 1.50 -O75 C27 C28 H28 119.818 1.50 -O75 C29 C28 H28 119.909 1.50 -O75 C28 C29 C30 119.997 1.50 -O75 C28 C29 H29 119.998 1.50 -O75 C30 C29 H29 119.998 1.50 -O75 C29 C30 C31 120.273 1.50 -O75 C29 C30 H30 119.909 1.50 -O75 C31 C30 H30 119.818 1.50 -O75 C30 C31 C26 120.442 1.50 -O75 C30 C31 H31 119.815 1.50 -O75 C26 C31 H31 119.742 1.50 -O75 N24 C32 C33 111.308 2.28 -O75 N24 C32 H32 108.766 1.50 -O75 N24 C32 H32A 108.766 1.50 -O75 C33 C32 H32 108.926 1.50 -O75 C33 C32 H32A 108.926 1.50 -O75 H32 C32 H32A 107.844 1.50 -O75 C32 C33 N34 113.401 1.87 -O75 C32 C33 H33 108.926 1.50 -O75 C32 C33 H33A 108.926 1.50 -O75 N34 C33 H33 109.093 1.50 -O75 N34 C33 H33A 109.093 1.50 -O75 H33 C33 H33A 107.844 1.50 -O75 C33 N34 C35 110.776 1.50 -O75 C33 N34 C36 110.776 1.50 -O75 C35 N34 C36 109.730 1.50 -O75 N34 C35 H35 109.516 1.50 -O75 N34 C35 H35A 109.516 1.50 -O75 N34 C35 H35B 109.516 1.50 -O75 H35 C35 H35A 109.408 1.50 -O75 H35 C35 H35B 109.408 1.50 -O75 H35A C35 H35B 109.408 1.50 -O75 N34 C36 H36 109.516 1.50 -O75 N34 C36 H36A 109.516 1.50 -O75 N34 C36 H36B 109.516 1.50 -O75 H36 C36 H36A 109.408 1.50 -O75 H36 C36 H36B 109.408 1.50 -O75 H36A C36 H36B 109.408 1.50 +O75 C6 C1 N2 121.128 1.50 +O75 C6 C1 C12 122.195 1.50 +O75 N2 C1 C12 116.677 1.50 +O75 C1 N2 C3 117.631 1.50 +O75 N2 C3 N4 124.719 3.00 +O75 N2 C3 C7 117.640 3.00 +O75 N4 C3 C7 117.640 3.00 +O75 C3 N4 C5 117.509 1.50 +O75 N4 C5 C9 116.631 2.16 +O75 N4 C5 C6 121.019 1.50 +O75 C9 C5 C6 122.350 1.86 +O75 C1 C6 C5 117.994 1.50 +O75 C1 C6 H6 121.337 1.50 +O75 C5 C6 H6 120.668 1.50 +O75 C3 C7 N8 180.000 3.00 +O75 C5 C9 C10 113.991 3.00 +O75 C5 C9 H9 109.084 1.50 +O75 C5 C9 H9A 109.084 1.50 +O75 C10 C9 H9 108.549 1.50 +O75 C10 C9 H9A 108.549 1.50 +O75 H9 C9 H9A 107.491 3.00 +O75 C9 C10 C11 111.578 1.50 +O75 C9 C10 H10 109.310 1.50 +O75 C9 C10 H10A 109.310 1.50 +O75 C11 C10 H10 109.086 1.50 +O75 C11 C10 H10A 109.086 1.50 +O75 H10 C10 H10A 108.106 1.50 +O75 C10 C11 H11 109.626 1.50 +O75 C10 C11 H11A 109.626 1.50 +O75 C10 C11 H11B 109.626 1.50 +O75 H11 C11 H11A 109.381 1.50 +O75 H11 C11 H11B 109.381 1.50 +O75 H11A C11 H11B 109.381 1.50 +O75 C1 C12 C13 120.659 2.12 +O75 C1 C12 C17 120.659 2.12 +O75 C13 C12 C17 118.683 1.50 +O75 C12 C13 C14 121.023 1.50 +O75 C12 C13 H13 119.528 1.50 +O75 C14 C13 H13 119.449 1.50 +O75 C13 C14 C22 120.650 3.00 +O75 C13 C14 C15 118.700 1.50 +O75 C22 C14 C15 120.650 3.00 +O75 C14 C15 C16 119.771 1.50 +O75 C14 C15 H15 119.561 1.50 +O75 C16 C15 H15 120.668 1.50 +O75 C15 C16 C17 120.649 1.50 +O75 C15 C16 C18 119.842 1.50 +O75 C17 C16 C18 119.509 1.50 +O75 C16 C17 C12 121.174 1.50 +O75 C16 C17 H17 119.675 1.50 +O75 C12 C17 H17 119.153 1.50 +O75 C16 C18 F21 112.985 1.80 +O75 C16 C18 F19 112.985 1.80 +O75 C16 C18 F20 112.985 1.80 +O75 F21 C18 F19 105.767 3.00 +O75 F21 C18 F20 105.767 3.00 +O75 F19 C18 F20 105.767 3.00 +O75 C14 C22 O23 120.031 3.00 +O75 C14 C22 N24 118.510 1.50 +O75 O23 C22 N24 121.459 2.92 +O75 C22 N24 C32 122.032 3.00 +O75 C22 N24 C25 120.735 3.00 +O75 C32 N24 C25 117.233 2.53 +O75 N24 C25 C26 114.186 1.50 +O75 N24 C25 H25 108.756 1.50 +O75 N24 C25 H25A 108.756 1.50 +O75 C26 C25 H25 108.995 1.50 +O75 C26 C25 H25A 108.995 1.50 +O75 H25 C25 H25A 107.886 1.50 +O75 C25 C26 C27 120.716 1.50 +O75 C25 C26 C31 120.716 1.50 +O75 C27 C26 C31 118.568 1.50 +O75 C26 C27 C28 120.461 1.50 +O75 C26 C27 H27 119.732 1.50 +O75 C28 C27 H27 119.807 1.50 +O75 C27 C28 C29 120.272 1.50 +O75 C27 C28 H28 119.809 1.50 +O75 C29 C28 H28 119.919 1.50 +O75 C28 C29 C30 119.965 1.50 +O75 C28 C29 H29 120.018 1.50 +O75 C30 C29 H29 120.018 1.50 +O75 C29 C30 C31 120.272 1.50 +O75 C29 C30 H30 119.919 1.50 +O75 C31 C30 H30 119.809 1.50 +O75 C30 C31 C26 120.461 1.50 +O75 C30 C31 H31 119.807 1.50 +O75 C26 C31 H31 119.732 1.50 +O75 N24 C32 C33 115.683 3.00 +O75 N24 C32 H32 109.226 1.50 +O75 N24 C32 H32A 109.226 1.50 +O75 C33 C32 H32 108.959 1.50 +O75 C33 C32 H32A 108.959 1.50 +O75 H32 C32 H32A 107.919 1.50 +O75 C32 C33 N34 112.341 3.00 +O75 C32 C33 H33 108.959 1.50 +O75 C32 C33 H33A 108.959 1.50 +O75 N34 C33 H33 109.013 1.50 +O75 N34 C33 H33A 109.013 1.50 +O75 H33 C33 H33A 107.919 1.50 +O75 C33 N34 C35 110.365 3.00 +O75 C33 N34 C36 110.365 3.00 +O75 C35 N34 C36 109.297 3.00 +O75 N34 C35 H35 109.518 1.50 +O75 N34 C35 H35A 109.518 1.50 +O75 N34 C35 H35B 109.518 1.50 +O75 H35 C35 H35A 109.430 1.62 +O75 H35 C35 H35B 109.430 1.62 +O75 H35A C35 H35B 109.430 1.62 +O75 N34 C36 H36 109.518 1.50 +O75 N34 C36 H36A 109.518 1.50 +O75 N34 C36 H36B 109.518 1.50 +O75 H36 C36 H36A 109.430 1.62 +O75 H36 C36 H36B 109.430 1.62 +O75 H36A C36 H36B 109.430 1.62 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -292,39 +363,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -O75 const_55 C6 C1 N2 C3 0.000 10.0 2 -O75 sp2_sp2_1 C6 C1 C12 C13 180.000 5.0 2 -O75 const_21 N2 C1 C6 C5 0.000 10.0 2 -O75 const_sp2_sp2_3 C1 C12 C13 C14 180.000 5.0 2 -O75 const_59 C1 C12 C17 C16 180.000 10.0 2 -O75 const_sp2_sp2_6 C12 C13 C14 C22 180.000 5.0 2 -O75 const_11 C22 C14 C15 C16 180.000 10.0 2 -O75 sp2_sp2_6 C13 C14 C22 O23 0.000 5.0 2 -O75 const_14 C14 C15 C16 C18 180.000 10.0 2 -O75 const_19 C18 C16 C17 C12 180.000 10.0 2 -O75 sp2_sp3_7 C15 C16 C18 F21 150.000 10.0 6 -O75 const_34 C7 C3 N2 C1 180.000 10.0 2 -O75 sp2_sp2_11 O23 C22 N24 C32 0.000 5.0 2 -O75 sp2_sp3_20 C22 N24 C25 C26 120.000 10.0 6 -O75 sp2_sp3_14 C22 N24 C32 C33 120.000 10.0 6 -O75 sp2_sp3_26 C27 C26 C25 N24 -90.000 10.0 6 -O75 const_37 C25 C26 C27 C28 180.000 10.0 2 -O75 const_63 C25 C26 C31 C30 180.000 10.0 2 -O75 const_39 C26 C27 C28 C29 0.000 10.0 2 -O75 const_43 C27 C28 C29 C30 0.000 10.0 2 -O75 const_47 C28 C29 C30 C31 0.000 10.0 2 -O75 const_51 C29 C30 C31 C26 0.000 10.0 2 -O75 const_32 C7 C3 N4 C5 180.000 10.0 2 -O75 other_tor_1 N8 C7 C3 N2 90.000 10.0 1 -O75 sp3_sp3_19 N24 C32 C33 N34 180.000 10.0 3 -O75 sp3_sp3_29 C32 C33 N34 C35 -60.000 10.0 3 -O75 sp3_sp3_34 H35 C35 N34 C33 180.000 10.0 3 -O75 sp3_sp3_41 H36 C36 N34 C33 -60.000 10.0 3 -O75 const_30 C9 C5 N4 C3 180.000 10.0 2 -O75 const_27 C9 C5 C6 C1 180.000 10.0 2 -O75 sp2_sp3_2 N4 C5 C9 C10 -90.000 10.0 6 -O75 sp3_sp3_1 C11 C10 C9 C5 180.000 10.0 3 -O75 sp3_sp3_10 C9 C10 C11 H11 180.000 10.0 3 +O75 const_0 C6 C1 N2 C3 0.000 0.0 1 +O75 sp2_sp2_1 C6 C1 C12 C13 180.000 5.0 2 +O75 const_1 N2 C1 C6 C5 0.000 0.0 1 +O75 const_2 C1 C12 C13 C14 180.000 0.0 1 +O75 const_3 C1 C12 C17 C16 180.000 0.0 1 +O75 const_4 C12 C13 C14 C22 180.000 0.0 1 +O75 const_5 C22 C14 C15 C16 180.000 0.0 1 +O75 sp2_sp2_2 C13 C14 C22 O23 0.000 5.0 2 +O75 const_6 C14 C15 C16 C18 180.000 0.0 1 +O75 const_7 C18 C16 C17 C12 180.000 0.0 1 +O75 sp2_sp3_1 C15 C16 C18 F21 150.000 20.0 6 +O75 const_8 C7 C3 N2 C1 180.000 0.0 1 +O75 sp2_sp2_3 O23 C22 N24 C32 0.000 5.0 2 +O75 sp2_sp3_2 C22 N24 C25 C26 120.000 20.0 6 +O75 sp2_sp3_3 C22 N24 C32 C33 120.000 20.0 6 +O75 sp2_sp3_4 C27 C26 C25 N24 -90.000 20.0 6 +O75 const_9 C25 C26 C27 C28 180.000 0.0 1 +O75 const_10 C25 C26 C31 C30 180.000 0.0 1 +O75 const_11 C26 C27 C28 C29 0.000 0.0 1 +O75 const_12 C27 C28 C29 C30 0.000 0.0 1 +O75 const_13 C28 C29 C30 C31 0.000 0.0 1 +O75 const_14 C29 C30 C31 C26 0.000 0.0 1 +O75 const_15 C7 C3 N4 C5 180.000 0.0 1 +O75 sp3_sp3_1 N24 C32 C33 N34 180.000 10.0 3 +O75 sp3_sp3_2 C32 C33 N34 C35 -60.000 10.0 3 +O75 sp3_sp3_3 H35 C35 N34 C33 180.000 10.0 3 +O75 sp3_sp3_4 H36 C36 N34 C33 -60.000 10.0 3 +O75 const_16 C9 C5 N4 C3 180.000 0.0 1 +O75 const_17 C9 C5 C6 C1 180.000 0.0 1 +O75 sp2_sp3_5 N4 C5 C9 C10 -90.000 20.0 6 +O75 sp3_sp3_5 C11 C10 C9 C5 180.000 10.0 3 +O75 sp3_sp3_6 C9 C10 C11 H11 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -333,74 +404,101 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -O75 chir_1 C18 F21 F19 F20 both -O75 chir_2 N34 C33 C35 C36 both +O75 chir_1 C18 F21 F19 F20 both +O75 chir_2 N34 C33 C35 C36 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -O75 plan-1 C1 0.020 -O75 plan-1 C12 0.020 -O75 plan-1 C3 0.020 -O75 plan-1 C5 0.020 -O75 plan-1 C6 0.020 -O75 plan-1 C7 0.020 -O75 plan-1 C9 0.020 -O75 plan-1 H6 0.020 -O75 plan-1 N2 0.020 -O75 plan-1 N4 0.020 -O75 plan-2 C1 0.020 -O75 plan-2 C12 0.020 -O75 plan-2 C13 0.020 -O75 plan-2 C14 0.020 -O75 plan-2 C15 0.020 -O75 plan-2 C16 0.020 -O75 plan-2 C17 0.020 -O75 plan-2 C18 0.020 -O75 plan-2 C22 0.020 -O75 plan-2 H13 0.020 -O75 plan-2 H15 0.020 -O75 plan-2 H17 0.020 -O75 plan-3 C25 0.020 -O75 plan-3 C26 0.020 -O75 plan-3 C27 0.020 -O75 plan-3 C28 0.020 -O75 plan-3 C29 0.020 -O75 plan-3 C30 0.020 -O75 plan-3 C31 0.020 -O75 plan-3 H27 0.020 -O75 plan-3 H28 0.020 -O75 plan-3 H29 0.020 -O75 plan-3 H30 0.020 -O75 plan-3 H31 0.020 -O75 plan-4 C14 0.020 -O75 plan-4 C22 0.020 -O75 plan-4 N24 0.020 -O75 plan-4 O23 0.020 -O75 plan-5 C22 0.020 -O75 plan-5 C25 0.020 -O75 plan-5 C32 0.020 -O75 plan-5 N24 0.020 +O75 plan-1 C1 0.020 +O75 plan-1 C12 0.020 +O75 plan-1 C3 0.020 +O75 plan-1 C5 0.020 +O75 plan-1 C6 0.020 +O75 plan-1 C7 0.020 +O75 plan-1 C9 0.020 +O75 plan-1 H6 0.020 +O75 plan-1 N2 0.020 +O75 plan-1 N4 0.020 +O75 plan-2 C1 0.020 +O75 plan-2 C12 0.020 +O75 plan-2 C13 0.020 +O75 plan-2 C14 0.020 +O75 plan-2 C15 0.020 +O75 plan-2 C16 0.020 +O75 plan-2 C17 0.020 +O75 plan-2 C18 0.020 +O75 plan-2 C22 0.020 +O75 plan-2 H13 0.020 +O75 plan-2 H15 0.020 +O75 plan-2 H17 0.020 +O75 plan-3 C25 0.020 +O75 plan-3 C26 0.020 +O75 plan-3 C27 0.020 +O75 plan-3 C28 0.020 +O75 plan-3 C29 0.020 +O75 plan-3 C30 0.020 +O75 plan-3 C31 0.020 +O75 plan-3 H27 0.020 +O75 plan-3 H28 0.020 +O75 plan-3 H29 0.020 +O75 plan-3 H30 0.020 +O75 plan-3 H31 0.020 +O75 plan-4 C14 0.020 +O75 plan-4 C22 0.020 +O75 plan-4 N24 0.020 +O75 plan-4 O23 0.020 +O75 plan-5 C22 0.020 +O75 plan-5 C25 0.020 +O75 plan-5 C32 0.020 +O75 plan-5 N24 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +O75 ring-1 C1 YES +O75 ring-1 N2 YES +O75 ring-1 C3 YES +O75 ring-1 N4 YES +O75 ring-1 C5 YES +O75 ring-1 C6 YES +O75 ring-2 C12 YES +O75 ring-2 C13 YES +O75 ring-2 C14 YES +O75 ring-2 C15 YES +O75 ring-2 C16 YES +O75 ring-2 C17 YES +O75 ring-3 C26 YES +O75 ring-3 C27 YES +O75 ring-3 C28 YES +O75 ring-3 C29 YES +O75 ring-3 C30 YES +O75 ring-3 C31 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -O75 SMILES ACDLabs 12.01 N#Cc3nc(c2cc(C(=O)N(Cc1ccccc1)CCN(C)C)cc(c2)C(F)(F)F)cc(n3)CCC -O75 SMILES_CANONICAL CACTVS 3.370 CCCc1cc(nc(n1)C#N)c2cc(cc(c2)C(F)(F)F)C(=O)N(CCN(C)C)Cc3ccccc3 -O75 SMILES CACTVS 3.370 CCCc1cc(nc(n1)C#N)c2cc(cc(c2)C(F)(F)F)C(=O)N(CCN(C)C)Cc3ccccc3 -O75 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 CCCc1cc(nc(n1)C#N)c2cc(cc(c2)C(F)(F)F)C(=O)N(CCN(C)C)Cc3ccccc3 -O75 SMILES "OpenEye OEToolkits" 1.7.0 CCCc1cc(nc(n1)C#N)c2cc(cc(c2)C(F)(F)F)C(=O)N(CCN(C)C)Cc3ccccc3 -O75 InChI InChI 1.03 InChI=1S/C27H28F3N5O/c1-4-8-23-16-24(33-25(17-31)32-23)20-13-21(15-22(14-20)27(28,29)30)26(36)35(12-11-34(2)3)18-19-9-6-5-7-10-19/h5-7,9-10,13-16H,4,8,11-12,18H2,1-3H3 -O75 InChIKey InChI 1.03 AGGVJWZHDDIPAU-UHFFFAOYSA-N +O75 SMILES ACDLabs 12.01 "N#Cc3nc(c2cc(C(=O)N(Cc1ccccc1)CCN(C)C)cc(c2)C(F)(F)F)cc(n3)CCC" +O75 SMILES_CANONICAL CACTVS 3.370 "CCCc1cc(nc(n1)C#N)c2cc(cc(c2)C(F)(F)F)C(=O)N(CCN(C)C)Cc3ccccc3" +O75 SMILES CACTVS 3.370 "CCCc1cc(nc(n1)C#N)c2cc(cc(c2)C(F)(F)F)C(=O)N(CCN(C)C)Cc3ccccc3" +O75 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCc1cc(nc(n1)C#N)c2cc(cc(c2)C(F)(F)F)C(=O)N(CCN(C)C)Cc3ccccc3" +O75 SMILES "OpenEye OEToolkits" 1.7.0 "CCCc1cc(nc(n1)C#N)c2cc(cc(c2)C(F)(F)F)C(=O)N(CCN(C)C)Cc3ccccc3" +O75 InChI InChI 1.03 "InChI=1S/C27H28F3N5O/c1-4-8-23-16-24(33-25(17-31)32-23)20-13-21(15-22(14-20)27(28,29)30)26(36)35(12-11-34(2)3)18-19-9-6-5-7-10-19/h5-7,9-10,13-16H,4,8,11-12,18H2,1-3H3" +O75 InChIKey InChI 1.03 AGGVJWZHDDIPAU-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -O75 acedrg 243 "dictionary generator" -O75 acedrg_database 11 "data source" -O75 rdkit 2017.03.2 "Chemoinformatics tool" -O75 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +O75 acedrg 326 "dictionary generator" +O75 acedrg_database 12 "data source" +O75 rdkit 2023.03.3 "Chemoinformatics tool" +O75 servalcat 0.4.120 'optimization tool' diff --git a/o/O7P.cif b/o/O7P.cif index 7b3c92350..8641370b1 100644 --- a/o/O7P.cif +++ b/o/O7P.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,127 +7,182 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -O7P O7P 2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile NON-POLYMER 48 27 . -# +O7P O7P "2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile" NON-POLYMER 48 27 . + data_comp_O7P -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -O7P C01 C CH3 0 10.801 6.856 10.139 -O7P C02 C CR6 0 9.950 7.393 11.265 -O7P C03 C CR6 0 10.506 8.085 12.358 -O7P C04 C CSP 0 11.928 8.307 12.437 -O7P C06 C CR16 0 9.679 8.562 13.376 -O7P C07 C CR16 0 8.312 8.359 13.322 -O7P C08 C CR6 0 7.764 7.685 12.246 -O7P C10 C CR6 0 5.419 8.328 12.527 -O7P C11 C CR16 0 5.406 9.634 12.077 -O7P C12 C CR16 0 4.407 10.492 12.518 -O7P C13 C CR6 0 3.418 10.067 13.398 -O7P C14 C CH2 0 2.338 11.003 13.871 -O7P C15 C C 0 2.569 11.584 15.261 -O7P C17 C CH2 0 0.578 13.140 15.002 -O7P C18 C CR6 0 -0.545 13.524 15.924 -O7P C20 C CH3 0 -1.394 14.000 18.141 -O7P C21 C CH2 0 1.016 13.411 17.862 -O7P C22 C CH2 0 2.124 13.472 16.837 -O7P C25 C CR16 0 3.459 8.745 13.828 -O7P C26 C CR16 0 4.451 7.873 13.400 -O7P C27 C CR16 0 8.573 7.203 11.234 -O7P N05 N NSP 0 13.061 8.469 12.541 -O7P N16 N NR6 0 1.802 12.633 15.673 -O7P N19 N NR6 0 -0.294 13.634 17.244 -O7P O09 O O2 0 6.399 7.430 12.113 -O7P O23 O O 0 -1.661 13.727 15.430 -O7P O24 O O 0 3.470 11.124 15.966 -O7P H1 H H 0 10.241 6.410 9.483 -O7P H2 H H 0 11.445 6.221 10.494 -O7P H3 H H 0 11.274 7.588 9.713 -O7P H4 H H 0 10.051 9.025 14.107 -O7P H5 H H 0 7.761 8.685 14.014 -O7P H6 H H 0 6.069 9.941 11.481 -O7P H7 H H 0 4.400 11.384 12.212 -O7P H8 H H 0 1.489 10.523 13.870 -O7P H9 H H 0 2.262 11.736 13.232 -O7P H10 H H 0 0.231 12.459 14.387 -O7P H11 H H 0 0.811 13.928 14.466 -O7P H12 H H 0 -1.086 13.999 19.062 -O7P H13 H H 0 -2.117 13.359 18.044 -O7P H14 H H 0 -1.717 14.886 17.911 -O7P H15 H H 0 1.172 14.092 18.548 -O7P H16 H H 0 1.021 12.532 18.297 -O7P H17 H H 0 2.961 13.179 17.247 -O7P H18 H H 0 2.240 14.398 16.544 -O7P H19 H H 0 2.800 8.434 14.426 -O7P H20 H H 0 4.463 6.980 13.703 -O7P H21 H H 0 8.190 6.740 10.505 +O7P C01 C1 C CH3 0 -7.997 1.319 -2.220 +O7P C02 C2 C CR6 0 -6.740 1.429 -1.391 +O7P C03 C3 C CR6 0 -6.727 2.071 -0.143 +O7P C04 C4 C CSP 0 -7.935 2.652 0.390 +O7P C06 C5 C CR16 0 -5.547 2.152 0.595 +O7P C07 C6 C CR16 0 -4.378 1.592 0.106 +O7P C08 C7 C CR6 0 -4.385 0.978 -1.132 +O7P C10 C8 C CR6 0 -2.087 -0.149 -1.166 +O7P C11 C9 C CR16 0 -0.998 -0.178 -2.008 +O7P C12 C10 C CR16 0 0.201 -0.700 -1.550 +O7P C13 C11 C CR6 0 0.313 -1.261 -0.286 +O7P C14 C12 C CH2 0 1.618 -1.846 0.194 +O7P C15 C13 C C 0 2.491 -0.866 0.977 +O7P C17 C14 C CH2 0 4.463 0.556 1.000 +O7P C18 C15 C CR6 0 5.969 0.559 1.121 +O7P C20 C16 C CH3 0 8.077 -0.646 1.448 +O7P C21 C17 C CH2 0 5.964 -1.919 0.956 +O7P C22 C18 C CH2 0 4.724 -1.740 0.120 +O7P C25 C19 C CR16 0 -0.819 -1.271 0.516 +O7P C26 C20 C CR16 0 -2.021 -0.744 0.078 +O7P C27 C21 C CR16 0 -5.552 0.885 -1.859 +O7P N05 N1 N NSP 0 -8.890 3.113 0.815 +O7P N16 N2 N NH0 0 3.818 -0.719 0.684 +O7P N19 N3 N NH0 0 6.624 -0.624 1.176 +O7P O09 O1 O O 0 -3.268 0.373 -1.715 +O7P O23 O2 O O 0 6.537 1.658 1.190 +O7P O24 O3 O O 0 1.933 -0.151 1.813 +O7P H1 H1 H H 0 -7.790 0.957 -3.099 +O7P H2 H2 H H 0 -8.396 2.199 -2.329 +O7P H3 H3 H H 0 -8.631 0.732 -1.773 +O7P H4 H4 H H 0 -5.541 2.583 1.433 +O7P H5 H5 H H 0 -3.580 1.657 0.602 +O7P H6 H6 H H 0 -1.047 0.215 -2.863 +O7P H7 H7 H H 0 0.955 -0.684 -2.116 +O7P H8 H8 H H 0 2.108 -2.174 -0.585 +O7P H9 H9 H H 0 1.427 -2.617 0.765 +O7P H10 H10 H H 0 4.221 1.215 0.311 +O7P H11 H11 H H 0 4.111 0.903 1.851 +O7P H12 H12 H H 0 8.358 -1.540 1.717 +O7P H13 H13 H H 0 8.285 -0.023 2.165 +O7P H14 H14 H H 0 8.560 -0.386 0.646 +O7P H15 H15 H H 0 6.571 -2.532 0.501 +O7P H16 H16 H H 0 5.724 -2.310 1.814 +O7P H17 H17 H H 0 4.270 -2.595 0.062 +O7P H18 H18 H H 0 4.981 -1.478 -0.783 +O7P H19 H19 H H 0 -0.769 -1.646 1.381 +O7P H20 H20 H H 0 -2.773 -0.753 0.643 +O7P H21 H21 H H 0 -5.549 0.451 -2.698 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +O7P C01 C(C[6a]C[6a]2)(H)3 +O7P C02 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<3>,1|H<1>,1|O<2>} +O7P C03 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +O7P C04 C(C[6a]C[6a]2)(N) +O7P C06 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|O<2>} +O7P C07 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +O7P C08 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,1|C<4>,1|H<1>} +O7P C10 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,2|H<1>} +O7P C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +O7P C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +O7P C13 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +O7P C14 C(C[6a]C[6a]2)(CN[6]O)(H)2 +O7P C15 C(N[6]C[6]2)(CC[6a]HH)(O) +O7P C17 C[6](C[6]N[6]O)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +O7P C18 C[6](C[6]N[6]HH)(N[6]C[6]C)(O){1|C<3>,1|C<4>,2|H<1>} +O7P C20 C(N[6]C[6]2)(H)3 +O7P C21 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,1|O<1>} +O7P C22 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +O7P C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +O7P C26 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +O7P C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +O7P N05 N(CC[6a]) +O7P N16 N[6](C[6]C[6]HH)2(CCO){1|N<3>,1|O<1>,2|H<1>} +O7P N19 N[6](C[6]C[6]HH)(C[6]C[6]O)(CH3){1|N<3>,4|H<1>} +O7P O09 O(C[6a]C[6a]2)2 +O7P O23 O(C[6]C[6]N[6]) +O7P O24 O(CN[6]C) +O7P H1 H(CC[6a]HH) +O7P H2 H(CC[6a]HH) +O7P H3 H(CC[6a]HH) +O7P H4 H(C[6a]C[6a]2) +O7P H5 H(C[6a]C[6a]2) +O7P H6 H(C[6a]C[6a]2) +O7P H7 H(C[6a]C[6a]2) +O7P H8 H(CC[6a]CH) +O7P H9 H(CC[6a]CH) +O7P H10 H(C[6]C[6]N[6]H) +O7P H11 H(C[6]C[6]N[6]H) +O7P H12 H(CN[6]HH) +O7P H13 H(CN[6]HH) +O7P H14 H(CN[6]HH) +O7P H15 H(C[6]C[6]N[6]H) +O7P H16 H(C[6]C[6]N[6]H) +O7P H17 H(C[6]C[6]N[6]H) +O7P H18 H(C[6]C[6]N[6]H) +O7P H19 H(C[6a]C[6a]2) +O7P H20 H(C[6a]C[6a]2) +O7P H21 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -O7P C01 C02 SINGLE n 1.504 0.0163 1.504 0.0163 -O7P C02 C03 DOUBLE y 1.397 0.0144 1.397 0.0144 -O7P C02 C27 SINGLE y 1.384 0.0118 1.384 0.0118 -O7P C03 C04 SINGLE n 1.440 0.0102 1.440 0.0102 -O7P C03 C06 SINGLE y 1.392 0.0100 1.392 0.0100 -O7P C04 N05 TRIPLE n 1.149 0.0200 1.149 0.0200 -O7P C06 C07 DOUBLE y 1.379 0.0100 1.379 0.0100 -O7P C07 C08 SINGLE y 1.377 0.0108 1.377 0.0108 -O7P C08 C27 DOUBLE y 1.379 0.0100 1.379 0.0100 -O7P C08 O09 SINGLE n 1.391 0.0100 1.391 0.0100 -O7P C10 C11 DOUBLE y 1.377 0.0100 1.377 0.0100 -O7P C10 C26 SINGLE y 1.377 0.0100 1.377 0.0100 -O7P C10 O09 SINGLE n 1.390 0.0100 1.390 0.0100 -O7P C11 C12 SINGLE y 1.385 0.0100 1.385 0.0100 -O7P C12 C13 DOUBLE y 1.387 0.0100 1.387 0.0100 -O7P C13 C14 SINGLE n 1.504 0.0100 1.504 0.0100 -O7P C13 C25 SINGLE y 1.387 0.0100 1.387 0.0100 -O7P C15 N16 SINGLE n 1.354 0.0100 1.354 0.0100 -O7P C15 O24 DOUBLE n 1.231 0.0100 1.231 0.0100 -O7P C17 C18 SINGLE n 1.495 0.0145 1.495 0.0145 -O7P C17 N16 SINGLE n 1.470 0.0146 1.470 0.0146 -O7P C18 N19 SINGLE n 1.343 0.0100 1.343 0.0100 -O7P C18 O23 DOUBLE n 1.236 0.0100 1.236 0.0100 -O7P C20 N19 SINGLE n 1.462 0.0100 1.462 0.0100 -O7P C21 C22 SINGLE n 1.506 0.0200 1.506 0.0200 -O7P C21 N19 SINGLE n 1.463 0.0100 1.463 0.0100 -O7P C22 N16 SINGLE n 1.465 0.0100 1.465 0.0100 -O7P C25 C26 DOUBLE y 1.385 0.0100 1.385 0.0100 -O7P C14 C15 SINGLE n 1.520 0.0100 1.520 0.0100 -O7P C01 H1 SINGLE n 1.089 0.0100 0.971 0.0135 -O7P C01 H2 SINGLE n 1.089 0.0100 0.971 0.0135 -O7P C01 H3 SINGLE n 1.089 0.0100 0.971 0.0135 -O7P C06 H4 SINGLE n 1.082 0.0130 0.942 0.0136 -O7P C07 H5 SINGLE n 1.082 0.0130 0.942 0.0129 -O7P C11 H6 SINGLE n 1.082 0.0130 0.943 0.0169 -O7P C12 H7 SINGLE n 1.082 0.0130 0.943 0.0173 -O7P C14 H8 SINGLE n 1.089 0.0100 0.975 0.0100 -O7P C14 H9 SINGLE n 1.089 0.0100 0.975 0.0100 -O7P C17 H10 SINGLE n 1.089 0.0100 0.982 0.0120 -O7P C17 H11 SINGLE n 1.089 0.0100 0.982 0.0120 -O7P C20 H12 SINGLE n 1.089 0.0100 0.971 0.0199 -O7P C20 H13 SINGLE n 1.089 0.0100 0.971 0.0199 -O7P C20 H14 SINGLE n 1.089 0.0100 0.971 0.0199 -O7P C21 H15 SINGLE n 1.089 0.0100 0.980 0.0106 -O7P C21 H16 SINGLE n 1.089 0.0100 0.980 0.0106 -O7P C22 H17 SINGLE n 1.089 0.0100 0.978 0.0161 -O7P C22 H18 SINGLE n 1.089 0.0100 0.978 0.0161 -O7P C25 H19 SINGLE n 1.082 0.0130 0.943 0.0173 -O7P C26 H20 SINGLE n 1.082 0.0130 0.943 0.0169 -O7P C27 H21 SINGLE n 1.082 0.0130 0.945 0.0164 +O7P C01 C02 SINGLE n 1.507 0.0100 1.507 0.0100 +O7P C02 C03 DOUBLE y 1.402 0.0100 1.402 0.0100 +O7P C02 C27 SINGLE y 1.386 0.0100 1.386 0.0100 +O7P C03 C04 SINGLE n 1.442 0.0100 1.442 0.0100 +O7P C03 C06 SINGLE y 1.396 0.0100 1.396 0.0100 +O7P C04 N05 TRIPLE n 1.143 0.0104 1.143 0.0104 +O7P C06 C07 DOUBLE y 1.387 0.0100 1.387 0.0100 +O7P C07 C08 SINGLE y 1.378 0.0128 1.378 0.0128 +O7P C08 C27 DOUBLE y 1.378 0.0100 1.378 0.0100 +O7P C08 O09 SINGLE n 1.392 0.0100 1.392 0.0100 +O7P C10 C11 DOUBLE y 1.377 0.0100 1.377 0.0100 +O7P C10 C26 SINGLE y 1.377 0.0100 1.377 0.0100 +O7P C10 O09 SINGLE n 1.393 0.0141 1.393 0.0141 +O7P C11 C12 SINGLE y 1.385 0.0100 1.385 0.0100 +O7P C12 C13 DOUBLE y 1.387 0.0105 1.387 0.0105 +O7P C13 C14 SINGLE n 1.506 0.0100 1.506 0.0100 +O7P C13 C25 SINGLE y 1.387 0.0105 1.387 0.0105 +O7P C15 N16 SINGLE n 1.348 0.0100 1.348 0.0100 +O7P C15 O24 DOUBLE n 1.230 0.0100 1.230 0.0100 +O7P C17 C18 SINGLE n 1.505 0.0100 1.505 0.0100 +O7P C17 N16 SINGLE n 1.449 0.0100 1.449 0.0100 +O7P C18 N19 SINGLE n 1.342 0.0117 1.342 0.0117 +O7P C18 O23 DOUBLE n 1.237 0.0100 1.237 0.0100 +O7P C20 N19 SINGLE n 1.466 0.0127 1.466 0.0127 +O7P C21 C22 SINGLE n 1.499 0.0200 1.499 0.0200 +O7P C21 N19 SINGLE n 1.463 0.0107 1.463 0.0107 +O7P C22 N16 SINGLE n 1.463 0.0100 1.463 0.0100 +O7P C25 C26 DOUBLE y 1.385 0.0100 1.385 0.0100 +O7P C14 C15 SINGLE n 1.519 0.0100 1.519 0.0100 +O7P C01 H1 SINGLE n 1.092 0.0100 0.972 0.0144 +O7P C01 H2 SINGLE n 1.092 0.0100 0.972 0.0144 +O7P C01 H3 SINGLE n 1.092 0.0100 0.972 0.0144 +O7P C06 H4 SINGLE n 1.085 0.0150 0.942 0.0131 +O7P C07 H5 SINGLE n 1.085 0.0150 0.943 0.0166 +O7P C11 H6 SINGLE n 1.085 0.0150 0.942 0.0174 +O7P C12 H7 SINGLE n 1.085 0.0150 0.944 0.0143 +O7P C14 H8 SINGLE n 1.092 0.0100 0.978 0.0100 +O7P C14 H9 SINGLE n 1.092 0.0100 0.978 0.0100 +O7P C17 H10 SINGLE n 1.092 0.0100 0.984 0.0108 +O7P C17 H11 SINGLE n 1.092 0.0100 0.984 0.0108 +O7P C20 H12 SINGLE n 1.092 0.0100 0.972 0.0200 +O7P C20 H13 SINGLE n 1.092 0.0100 0.972 0.0200 +O7P C20 H14 SINGLE n 1.092 0.0100 0.972 0.0200 +O7P C21 H15 SINGLE n 1.092 0.0100 0.973 0.0175 +O7P C21 H16 SINGLE n 1.092 0.0100 0.973 0.0175 +O7P C22 H17 SINGLE n 1.092 0.0100 0.973 0.0175 +O7P C22 H18 SINGLE n 1.092 0.0100 0.973 0.0175 +O7P C25 H19 SINGLE n 1.085 0.0150 0.944 0.0143 +O7P C26 H20 SINGLE n 1.085 0.0150 0.942 0.0174 +O7P C27 H21 SINGLE n 1.085 0.0150 0.945 0.0144 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -136,92 +190,93 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -O7P C02 C01 H1 109.545 1.50 -O7P C02 C01 H2 109.545 1.50 -O7P C02 C01 H3 109.545 1.50 -O7P H1 C01 H2 109.348 1.50 -O7P H1 C01 H3 109.348 1.50 -O7P H2 C01 H3 109.348 1.50 -O7P C01 C02 C03 121.873 1.50 -O7P C01 C02 C27 119.452 1.50 -O7P C03 C02 C27 118.675 1.50 -O7P C02 C03 C04 120.142 1.54 -O7P C02 C03 C06 119.945 1.50 -O7P C04 C03 C06 119.914 1.50 -O7P C03 C04 N05 177.968 1.50 -O7P C03 C06 C07 120.056 1.50 -O7P C03 C06 H4 120.189 1.50 -O7P C07 C06 H4 119.755 1.50 -O7P C06 C07 C08 119.335 1.50 -O7P C06 C07 H5 120.244 1.50 -O7P C08 C07 H5 120.420 1.50 -O7P C07 C08 C27 121.051 1.50 -O7P C07 C08 O09 119.968 3.00 -O7P C27 C08 O09 118.982 3.00 -O7P C11 C10 C26 120.990 1.50 -O7P C11 C10 O09 119.505 3.00 -O7P C26 C10 O09 119.505 3.00 -O7P C10 C11 C12 119.144 1.50 -O7P C10 C11 H6 120.516 1.50 -O7P C12 C11 H6 120.340 1.50 -O7P C11 C12 C13 121.453 1.50 -O7P C11 C12 H7 119.220 1.50 -O7P C13 C12 H7 119.327 1.50 -O7P C12 C13 C14 121.092 1.50 -O7P C12 C13 C25 117.815 1.50 -O7P C14 C13 C25 121.092 1.50 -O7P C13 C14 C15 113.604 1.50 -O7P C13 C14 H8 108.838 1.50 -O7P C13 C14 H9 108.838 1.50 -O7P C15 C14 H8 108.875 1.50 -O7P C15 C14 H9 108.875 1.50 -O7P H8 C14 H9 107.743 1.50 -O7P N16 C15 O24 122.030 1.50 -O7P N16 C15 C14 117.823 1.50 -O7P O24 C15 C14 120.148 1.50 -O7P C18 C17 N16 111.725 2.77 -O7P C18 C17 H10 108.205 1.50 -O7P C18 C17 H11 108.205 1.50 -O7P N16 C17 H10 109.288 1.50 -O7P N16 C17 H11 109.288 1.50 -O7P H10 C17 H11 107.805 1.72 -O7P C17 C18 N19 118.359 2.11 -O7P C17 C18 O23 118.958 1.50 -O7P N19 C18 O23 122.683 1.50 -O7P N19 C20 H12 109.468 1.50 -O7P N19 C20 H13 109.468 1.50 -O7P N19 C20 H14 109.468 1.50 -O7P H12 C20 H13 109.428 1.50 -O7P H12 C20 H14 109.428 1.50 -O7P H13 C20 H14 109.428 1.50 -O7P C22 C21 N19 110.821 2.82 -O7P C22 C21 H15 109.532 1.50 -O7P C22 C21 H16 109.532 1.50 -O7P N19 C21 H15 109.255 1.50 -O7P N19 C21 H16 109.255 1.50 -O7P H15 C21 H16 108.187 1.50 -O7P C21 C22 N16 110.526 1.50 -O7P C21 C22 H17 109.532 1.50 -O7P C21 C22 H18 109.532 1.50 -O7P N16 C22 H17 109.471 1.50 -O7P N16 C22 H18 109.471 1.50 -O7P H17 C22 H18 108.187 1.50 -O7P C13 C25 C26 121.453 1.50 -O7P C13 C25 H19 119.327 1.50 -O7P C26 C25 H19 119.220 1.50 -O7P C10 C26 C25 119.144 1.50 -O7P C10 C26 H20 120.516 1.50 -O7P C25 C26 H20 120.340 1.50 -O7P C02 C27 C08 120.938 1.50 -O7P C02 C27 H21 118.996 1.50 -O7P C08 C27 H21 120.066 1.50 -O7P C15 N16 C17 122.777 2.86 -O7P C15 N16 C22 123.088 3.00 -O7P C17 N16 C22 114.135 2.92 -O7P C18 N19 C20 118.358 1.50 -O7P C18 N19 C21 124.867 1.54 -O7P C20 N19 C21 116.756 1.50 -O7P C08 O09 C10 119.193 2.13 +O7P C02 C01 H1 109.560 1.50 +O7P C02 C01 H2 109.560 1.50 +O7P C02 C01 H3 109.560 1.50 +O7P H1 C01 H2 109.334 1.91 +O7P H1 C01 H3 109.334 1.91 +O7P H2 C01 H3 109.334 1.91 +O7P C01 C02 C03 122.226 1.50 +O7P C01 C02 C27 119.525 1.96 +O7P C03 C02 C27 118.250 1.50 +O7P C02 C03 C04 119.952 1.81 +O7P C02 C03 C06 120.204 1.50 +O7P C04 C03 C06 119.843 1.68 +O7P C03 C04 N05 180.000 3.00 +O7P C03 C06 C07 120.153 1.50 +O7P C03 C06 H4 120.166 1.50 +O7P C07 C06 H4 119.681 1.50 +O7P C06 C07 C08 119.287 1.50 +O7P C06 C07 H5 120.291 1.50 +O7P C08 C07 H5 120.422 1.50 +O7P C07 C08 C27 121.126 1.50 +O7P C07 C08 O09 119.603 3.00 +O7P C27 C08 O09 119.270 3.00 +O7P C11 C10 C26 121.007 1.50 +O7P C11 C10 O09 119.497 3.00 +O7P C26 C10 O09 119.497 3.00 +O7P C10 C11 C12 119.123 1.50 +O7P C10 C11 H6 120.504 1.50 +O7P C12 C11 H6 120.373 1.50 +O7P C11 C12 C13 121.446 1.50 +O7P C11 C12 H7 119.216 1.50 +O7P C13 C12 H7 119.338 1.50 +O7P C12 C13 C14 121.072 1.50 +O7P C12 C13 C25 117.857 1.50 +O7P C14 C13 C25 121.072 1.50 +O7P C13 C14 C15 113.604 1.50 +O7P C13 C14 H8 108.895 1.50 +O7P C13 C14 H9 108.895 1.50 +O7P C15 C14 H8 108.899 1.50 +O7P C15 C14 H9 108.899 1.50 +O7P H8 C14 H9 107.789 1.50 +O7P N16 C15 O24 121.974 1.57 +O7P N16 C15 C14 117.746 1.50 +O7P O24 C15 C14 120.280 1.50 +O7P C18 C17 N16 112.319 2.19 +O7P C18 C17 H10 107.926 1.50 +O7P C18 C17 H11 107.926 1.50 +O7P N16 C17 H10 109.267 1.50 +O7P N16 C17 H11 109.267 1.50 +O7P H10 C17 H11 107.936 3.00 +O7P C17 C18 N19 118.497 2.12 +O7P C17 C18 O23 118.968 1.50 +O7P N19 C18 O23 122.534 1.50 +O7P N19 C20 H12 109.468 1.50 +O7P N19 C20 H13 109.468 1.50 +O7P N19 C20 H14 109.468 1.50 +O7P H12 C20 H13 109.444 1.72 +O7P H12 C20 H14 109.444 1.72 +O7P H13 C20 H14 109.444 1.72 +O7P C22 C21 N19 111.029 3.00 +O7P C22 C21 H15 109.518 1.50 +O7P C22 C21 H16 109.518 1.50 +O7P N19 C21 H15 109.424 1.50 +O7P N19 C21 H16 109.424 1.50 +O7P H15 C21 H16 108.210 1.50 +O7P C21 C22 N16 110.592 1.50 +O7P C21 C22 H17 109.518 1.50 +O7P C21 C22 H18 109.518 1.50 +O7P N16 C22 H17 109.469 1.50 +O7P N16 C22 H18 109.469 1.50 +O7P H17 C22 H18 108.210 1.50 +O7P C13 C25 C26 121.446 1.50 +O7P C13 C25 H19 119.338 1.50 +O7P C26 C25 H19 119.216 1.50 +O7P C10 C26 C25 119.123 1.50 +O7P C10 C26 H20 120.504 1.50 +O7P C25 C26 H20 120.373 1.50 +O7P C02 C27 C08 120.979 1.50 +O7P C02 C27 H21 118.913 1.50 +O7P C08 C27 H21 120.108 1.50 +O7P C15 N16 C17 122.180 3.00 +O7P C15 N16 C22 122.559 3.00 +O7P C17 N16 C22 115.261 1.74 +O7P C18 N19 C20 118.616 1.95 +O7P C18 N19 C21 124.851 1.86 +O7P C20 N19 C21 116.534 2.70 +O7P C08 O09 C10 118.709 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -232,96 +287,122 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -O7P sp2_sp3_19 C03 C02 C01 H1 150.000 10.0 6 -O7P sp2_sp3_26 C12 C13 C14 C15 -90.000 10.0 6 -O7P const_35 C14 C13 C25 C26 180.000 10.0 2 -O7P sp2_sp3_47 O24 C15 C14 C13 -60.000 10.0 6 -O7P sp2_sp2_11 O24 C15 N16 C17 0.000 5.0 2 -O7P sp2_sp3_4 O23 C18 C17 N16 180.000 10.0 6 -O7P sp2_sp3_34 C15 N16 C17 C18 180.000 10.0 6 -O7P sp2_sp2_4 O23 C18 N19 C20 0.000 5.0 2 -O7P sp2_sp3_37 C18 N19 C20 H12 150.000 10.0 6 -O7P sp3_sp3_1 N19 C21 C22 N16 -60.000 10.0 3 -O7P sp2_sp3_10 C20 N19 C21 C22 180.000 10.0 6 -O7P sp2_sp3_16 C15 N16 C22 C21 180.000 10.0 6 -O7P const_37 C13 C25 C26 C10 0.000 10.0 2 -O7P const_sp2_sp2_4 C01 C02 C03 C04 0.000 5.0 2 -O7P const_43 C01 C02 C27 C08 180.000 10.0 2 -O7P other_tor_1 N05 C04 C03 C02 90.000 10.0 1 -O7P const_sp2_sp2_7 C04 C03 C06 C07 180.000 5.0 2 -O7P const_sp2_sp2_9 C03 C06 C07 C08 0.000 5.0 2 -O7P const_14 C06 C07 C08 O09 180.000 10.0 2 -O7P const_19 O09 C08 C27 C02 180.000 10.0 2 -O7P sp2_sp2_5 C07 C08 O09 C10 180.000 5.0 2 -O7P const_47 O09 C10 C26 C25 180.000 10.0 2 -O7P sp2_sp2_7 C11 C10 O09 C08 180.000 5.0 2 -O7P const_23 O09 C10 C11 C12 180.000 10.0 2 -O7P const_25 C10 C11 C12 C13 0.000 10.0 2 -O7P const_30 C11 C12 C13 C14 180.000 10.0 2 +O7P sp2_sp3_1 C03 C02 C01 H1 150.000 20.0 6 +O7P sp2_sp3_2 C12 C13 C14 C15 -90.000 20.0 6 +O7P const_0 C14 C13 C25 C26 180.000 0.0 1 +O7P sp2_sp3_3 O24 C15 C14 C13 -60.000 20.0 6 +O7P sp2_sp2_1 O24 C15 N16 C17 0.000 5.0 2 +O7P sp2_sp3_4 O23 C18 C17 N16 180.000 20.0 6 +O7P sp2_sp3_5 C15 N16 C17 C18 180.000 20.0 6 +O7P sp2_sp2_2 O23 C18 N19 C20 0.000 5.0 1 +O7P sp2_sp3_6 C18 N19 C20 H12 150.000 20.0 6 +O7P sp3_sp3_1 N19 C21 C22 N16 -60.000 10.0 3 +O7P sp2_sp3_7 C20 N19 C21 C22 180.000 20.0 6 +O7P sp2_sp3_8 C15 N16 C22 C21 180.000 20.0 6 +O7P const_1 C13 C25 C26 C10 0.000 0.0 1 +O7P const_2 C01 C02 C03 C04 0.000 0.0 1 +O7P const_3 C01 C02 C27 C08 180.000 0.0 1 +O7P const_4 C04 C03 C06 C07 180.000 0.0 1 +O7P const_5 C03 C06 C07 C08 0.000 0.0 1 +O7P const_6 C06 C07 C08 O09 180.000 0.0 1 +O7P const_7 O09 C08 C27 C02 180.000 0.0 1 +O7P sp2_sp2_3 C07 C08 O09 C10 180.000 5.0 2 +O7P const_8 O09 C10 C26 C25 180.000 0.0 1 +O7P sp2_sp2_4 C11 C10 O09 C08 180.000 5.0 2 +O7P const_9 O09 C10 C11 C12 180.000 0.0 1 +O7P const_10 C10 C11 C12 C13 0.000 0.0 1 +O7P const_11 C11 C12 C13 C14 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -O7P plan-1 C10 0.020 -O7P plan-1 C11 0.020 -O7P plan-1 C12 0.020 -O7P plan-1 C13 0.020 -O7P plan-1 C14 0.020 -O7P plan-1 C25 0.020 -O7P plan-1 C26 0.020 -O7P plan-1 H19 0.020 -O7P plan-1 H20 0.020 -O7P plan-1 H6 0.020 -O7P plan-1 H7 0.020 -O7P plan-1 O09 0.020 -O7P plan-2 C01 0.020 -O7P plan-2 C02 0.020 -O7P plan-2 C03 0.020 -O7P plan-2 C04 0.020 -O7P plan-2 C06 0.020 -O7P plan-2 C07 0.020 -O7P plan-2 C08 0.020 -O7P plan-2 C27 0.020 -O7P plan-2 H21 0.020 -O7P plan-2 H4 0.020 -O7P plan-2 H5 0.020 -O7P plan-2 O09 0.020 -O7P plan-3 C14 0.020 -O7P plan-3 C15 0.020 -O7P plan-3 N16 0.020 -O7P plan-3 O24 0.020 -O7P plan-4 C17 0.020 -O7P plan-4 C18 0.020 -O7P plan-4 N19 0.020 -O7P plan-4 O23 0.020 -O7P plan-5 C15 0.020 -O7P plan-5 C17 0.020 -O7P plan-5 C22 0.020 -O7P plan-5 N16 0.020 -O7P plan-6 C18 0.020 -O7P plan-6 C20 0.020 -O7P plan-6 C21 0.020 -O7P plan-6 N19 0.020 +O7P plan-1 C10 0.020 +O7P plan-1 C11 0.020 +O7P plan-1 C12 0.020 +O7P plan-1 C13 0.020 +O7P plan-1 C14 0.020 +O7P plan-1 C25 0.020 +O7P plan-1 C26 0.020 +O7P plan-1 H19 0.020 +O7P plan-1 H20 0.020 +O7P plan-1 H6 0.020 +O7P plan-1 H7 0.020 +O7P plan-1 O09 0.020 +O7P plan-2 C01 0.020 +O7P plan-2 C02 0.020 +O7P plan-2 C03 0.020 +O7P plan-2 C04 0.020 +O7P plan-2 C06 0.020 +O7P plan-2 C07 0.020 +O7P plan-2 C08 0.020 +O7P plan-2 C27 0.020 +O7P plan-2 H21 0.020 +O7P plan-2 H4 0.020 +O7P plan-2 H5 0.020 +O7P plan-2 O09 0.020 +O7P plan-3 C14 0.020 +O7P plan-3 C15 0.020 +O7P plan-3 N16 0.020 +O7P plan-3 O24 0.020 +O7P plan-4 C17 0.020 +O7P plan-4 C18 0.020 +O7P plan-4 N19 0.020 +O7P plan-4 O23 0.020 +O7P plan-5 C15 0.020 +O7P plan-5 C17 0.020 +O7P plan-5 C22 0.020 +O7P plan-5 N16 0.020 +O7P plan-6 C18 0.020 +O7P plan-6 C20 0.020 +O7P plan-6 C21 0.020 +O7P plan-6 N19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +O7P ring-1 C10 YES +O7P ring-1 C11 YES +O7P ring-1 C12 YES +O7P ring-1 C13 YES +O7P ring-1 C25 YES +O7P ring-1 C26 YES +O7P ring-2 C17 NO +O7P ring-2 C18 NO +O7P ring-2 C21 NO +O7P ring-2 C22 NO +O7P ring-2 N16 NO +O7P ring-2 N19 NO +O7P ring-3 C02 YES +O7P ring-3 C03 YES +O7P ring-3 C06 YES +O7P ring-3 C07 YES +O7P ring-3 C08 YES +O7P ring-3 C27 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -O7P SMILES ACDLabs 12.01 Cc1c(C#N)ccc(c1)Oc3ccc(CC(N2CC(N(C)CC2)=O)=O)cc3 -O7P InChI InChI 1.03 InChI=1S/C21H21N3O3/c1-15-11-19(8-5-17(15)13-22)27-18-6-3-16(4-7-18)12-20(25)24-10-9-23(2)21(26)14-24/h3-8,11H,9-10,12,14H2,1-2H3 -O7P InChIKey InChI 1.03 WFOOODRZHBDNTB-UHFFFAOYSA-N -O7P SMILES_CANONICAL CACTVS 3.385 CN1CCN(CC1=O)C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2 -O7P SMILES CACTVS 3.385 CN1CCN(CC1=O)C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2 -O7P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCN(C(=O)C3)C -O7P SMILES "OpenEye OEToolkits" 2.0.7 Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCN(C(=O)C3)C +O7P SMILES ACDLabs 12.01 "Cc1c(C#N)ccc(c1)Oc3ccc(CC(N2CC(N(C)CC2)=O)=O)cc3" +O7P InChI InChI 1.03 "InChI=1S/C21H21N3O3/c1-15-11-19(8-5-17(15)13-22)27-18-6-3-16(4-7-18)12-20(25)24-10-9-23(2)21(26)14-24/h3-8,11H,9-10,12,14H2,1-2H3" +O7P InChIKey InChI 1.03 WFOOODRZHBDNTB-UHFFFAOYSA-N +O7P SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1=O)C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2" +O7P SMILES CACTVS 3.385 "CN1CCN(CC1=O)C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2" +O7P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCN(C(=O)C3)C" +O7P SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCN(C(=O)C3)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -O7P acedrg 243 "dictionary generator" -O7P acedrg_database 11 "data source" -O7P rdkit 2017.03.2 "Chemoinformatics tool" -O7P refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +O7P acedrg 326 "dictionary generator" +O7P acedrg_database 12 "data source" +O7P rdkit 2023.03.3 "Chemoinformatics tool" +O7P servalcat 0.4.120 'optimization tool' diff --git a/o/OAJ.cif b/o/OAJ.cif index 2983015d5..ff4178fc7 100644 --- a/o/OAJ.cif +++ b/o/OAJ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,125 +7,179 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -OAJ OAJ "(3R)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid" NON-POLYMER 47 28 . -# +OAJ OAJ "(3R)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid" NON-POLYMER 47 28 . + data_comp_OAJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OAJ O27 O OC -1 36.304 -0.245 21.756 -OAJ C25 C CH1 0 35.445 1.882 21.349 -OAJ C12 C CR16 0 38.070 3.761 15.450 -OAJ C13 C CR16 0 37.018 3.426 16.293 -OAJ C14 C CR6 0 37.242 2.883 17.553 -OAJ C18 C C 0 35.890 3.575 19.560 -OAJ C21 C CH2 0 36.389 4.121 21.915 -OAJ C22 C CH2 0 35.491 4.115 23.130 -OAJ C01 C CH3 0 42.533 5.926 11.247 -OAJ C02 C CR6 0 41.672 6.103 12.477 -OAJ C03 C CR16 0 41.416 4.988 13.264 -OAJ C04 C CR6 0 40.635 5.076 14.401 -OAJ C05 C CR16 0 40.098 6.290 14.789 -OAJ C06 C CR16 0 40.334 7.417 14.023 -OAJ C07 C CR6 0 41.117 7.343 12.870 -OAJ C08 C CSP 0 41.342 8.542 12.102 -OAJ C11 C CR6 0 39.368 3.567 15.883 -OAJ C15 C CR16 0 38.559 2.701 17.956 -OAJ C16 C CR16 0 39.624 3.032 17.129 -OAJ C17 C CH2 0 36.102 2.531 18.470 -OAJ C24 C CH2 0 34.600 2.013 22.614 -OAJ C26 C C 0 36.606 0.911 21.578 -OAJ N09 N NSP 0 41.522 9.475 11.457 -OAJ N20 N NR6 0 35.870 3.215 20.876 -OAJ O10 O O2 0 40.472 3.875 15.090 -OAJ O19 O O 0 35.688 4.740 19.215 -OAJ O23 O O2 0 35.259 2.794 23.605 -OAJ O28 O O 0 37.743 1.321 21.554 -OAJ H2 H H 0 34.858 1.479 20.633 -OAJ H3 H H 0 37.898 4.125 14.598 -OAJ H4 H H 0 36.132 3.564 16.000 -OAJ H5 H H 0 37.287 3.836 22.176 -OAJ H6 H H 0 36.453 5.033 21.568 -OAJ H7 H H 0 34.635 4.537 22.904 -OAJ H8 H H 0 35.910 4.642 23.842 -OAJ H9 H H 0 42.511 6.725 10.698 -OAJ H10 H H 0 42.201 5.175 10.728 -OAJ H11 H H 0 43.448 5.747 11.517 -OAJ H12 H H 0 41.783 4.156 13.009 -OAJ H13 H H 0 39.566 6.353 15.565 -OAJ H14 H H 0 39.964 8.242 14.286 -OAJ H15 H H 0 38.735 2.340 18.809 -OAJ H16 H H 0 40.511 2.896 17.418 -OAJ H17 H H 0 36.288 1.662 18.867 -OAJ H18 H H 0 35.285 2.450 17.944 -OAJ H19 H H 0 33.739 2.430 22.385 -OAJ H20 H H 0 34.412 1.119 22.977 +OAJ O27 O1 O OC -1 36.435 -0.282 21.681 +OAJ C25 C1 C CH1 0 35.462 1.873 21.614 +OAJ C12 C2 C CR16 0 38.233 4.153 15.926 +OAJ C13 C3 C CR16 0 37.447 3.727 16.983 +OAJ C14 C4 C CR6 0 37.912 2.805 17.909 +OAJ C18 C5 C C 0 37.009 3.348 20.235 +OAJ C21 C6 C CH2 0 36.208 4.150 22.411 +OAJ C22 C7 C CH2 0 34.808 4.346 22.952 +OAJ C01 C8 C CH3 0 42.123 5.837 10.604 +OAJ C02 C9 C CR6 0 41.417 6.056 11.921 +OAJ C03 C10 C CR16 0 41.198 4.986 12.778 +OAJ C04 C11 C CR6 0 40.513 5.145 13.964 +OAJ C05 C12 C CR16 0 40.126 6.404 14.382 +OAJ C06 C13 C CR16 0 40.338 7.493 13.552 +OAJ C07 C14 C CR6 0 40.985 7.328 12.327 +OAJ C08 C15 C CSP 0 41.205 8.476 11.482 +OAJ C11 C16 C CR6 0 39.495 3.622 15.764 +OAJ C15 C17 C CR16 0 39.196 2.309 17.733 +OAJ C16 C18 C CR16 0 39.992 2.715 16.674 +OAJ C17 C19 C CH2 0 37.048 2.362 19.065 +OAJ C24 C20 C CH2 0 34.173 2.091 22.415 +OAJ C26 C21 C C 0 36.358 0.814 22.281 +OAJ N09 N1 N NSP 0 41.379 9.387 10.815 +OAJ N20 N2 N NH0 0 36.241 3.117 21.348 +OAJ O10 O2 O O 0 40.385 3.991 14.741 +OAJ O19 O3 O O 0 37.725 4.349 20.161 +OAJ O23 O4 O O2 0 34.247 3.118 23.418 +OAJ O28 O5 O O 0 36.937 1.108 23.353 +OAJ H2 H2 H H 0 35.179 1.505 20.737 +OAJ H3 H3 H H 0 37.892 4.773 15.306 +OAJ H4 H4 H H 0 36.578 4.082 17.082 +OAJ H5 H5 H H 0 36.533 5.008 22.066 +OAJ H6 H6 H H 0 36.802 3.876 23.142 +OAJ H7 H7 H H 0 34.236 4.725 22.250 +OAJ H8 H8 H H 0 34.838 4.983 23.695 +OAJ H9 H9 H H 0 41.586 6.202 9.880 +OAJ H10 H10 H H 0 42.260 4.887 10.450 +OAJ H11 H11 H H 0 42.985 6.286 10.621 +OAJ H12 H12 H H 0 41.473 4.123 12.508 +OAJ H13 H13 H H 0 39.684 6.520 15.205 +OAJ H14 H14 H H 0 40.048 8.348 13.821 +OAJ H15 H15 H H 0 39.535 1.678 18.348 +OAJ H16 H16 H H 0 40.860 2.365 16.573 +OAJ H17 H17 H H 0 37.377 1.499 19.388 +OAJ H18 H18 H H 0 36.138 2.228 18.733 +OAJ H19 H19 H H 0 33.929 1.251 22.846 +OAJ H20 H20 H H 0 33.457 2.311 21.789 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OAJ O27 O(CC[6]O) +OAJ C25 C[6](C[6]O[6]HH)(N[6]C[6]C)(COO)(H){1|C<4>,2|H<1>} +OAJ C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +OAJ C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +OAJ C14 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +OAJ C18 C(N[6]C[6]2)(CC[6a]HH)(O) +OAJ C21 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,1|H<1>} +OAJ C22 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +OAJ C01 C(C[6a]C[6a]2)(H)3 +OAJ C02 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<3>,1|H<1>,1|O<2>} +OAJ C03 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +OAJ C04 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,1|C<4>,1|H<1>} +OAJ C05 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +OAJ C06 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|O<2>} +OAJ C07 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +OAJ C08 C(C[6a]C[6a]2)(N) +OAJ C11 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,2|H<1>} +OAJ C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +OAJ C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +OAJ C17 C(C[6a]C[6a]2)(CN[6]O)(H)2 +OAJ C24 C[6](C[6]N[6]CH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +OAJ C26 C(C[6]C[6]N[6]H)(O)2 +OAJ N09 N(CC[6a]) +OAJ N20 N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO){1|O<2>,4|H<1>} +OAJ O10 O(C[6a]C[6a]2)2 +OAJ O19 O(CN[6]C) +OAJ O23 O[6](C[6]C[6]HH)2{1|C<3>,1|N<3>,3|H<1>} +OAJ O28 O(CC[6]O) +OAJ H2 H(C[6]C[6]N[6]C) +OAJ H3 H(C[6a]C[6a]2) +OAJ H4 H(C[6a]C[6a]2) +OAJ H5 H(C[6]C[6]N[6]H) +OAJ H6 H(C[6]C[6]N[6]H) +OAJ H7 H(C[6]C[6]O[6]H) +OAJ H8 H(C[6]C[6]O[6]H) +OAJ H9 H(CC[6a]HH) +OAJ H10 H(CC[6a]HH) +OAJ H11 H(CC[6a]HH) +OAJ H12 H(C[6a]C[6a]2) +OAJ H13 H(C[6a]C[6a]2) +OAJ H14 H(C[6a]C[6a]2) +OAJ H15 H(C[6a]C[6a]2) +OAJ H16 H(C[6a]C[6a]2) +OAJ H17 H(CC[6a]CH) +OAJ H18 H(CC[6a]CH) +OAJ H19 H(C[6]C[6]O[6]H) +OAJ H20 H(C[6]C[6]O[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OAJ C01 C02 SINGLE n 1.504 0.0163 1.504 0.0163 -OAJ C08 N09 TRIPLE n 1.149 0.0200 1.149 0.0200 -OAJ C02 C03 DOUBLE y 1.384 0.0118 1.384 0.0118 -OAJ C02 C07 SINGLE y 1.397 0.0144 1.397 0.0144 -OAJ C07 C08 SINGLE n 1.440 0.0102 1.440 0.0102 -OAJ C03 C04 SINGLE y 1.379 0.0100 1.379 0.0100 -OAJ C06 C07 DOUBLE y 1.392 0.0100 1.392 0.0100 -OAJ C04 O10 SINGLE n 1.391 0.0100 1.391 0.0100 -OAJ C04 C05 DOUBLE y 1.377 0.0108 1.377 0.0108 -OAJ C05 C06 SINGLE y 1.379 0.0100 1.379 0.0100 -OAJ C11 O10 SINGLE n 1.390 0.0100 1.390 0.0100 -OAJ C12 C11 DOUBLE y 1.377 0.0100 1.377 0.0100 -OAJ C11 C16 SINGLE y 1.377 0.0100 1.377 0.0100 -OAJ C12 C13 SINGLE y 1.385 0.0100 1.385 0.0100 -OAJ C15 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 -OAJ C13 C14 DOUBLE y 1.387 0.0100 1.387 0.0100 -OAJ C14 C15 SINGLE y 1.387 0.0100 1.387 0.0100 -OAJ C14 C17 SINGLE n 1.504 0.0100 1.504 0.0100 -OAJ C18 C17 SINGLE n 1.520 0.0100 1.520 0.0100 -OAJ C18 O19 DOUBLE n 1.231 0.0100 1.231 0.0100 -OAJ C18 N20 SINGLE n 1.354 0.0100 1.354 0.0100 -OAJ C25 N20 SINGLE n 1.466 0.0100 1.466 0.0100 -OAJ C21 N20 SINGLE n 1.465 0.0100 1.465 0.0100 -OAJ C25 C24 SINGLE n 1.511 0.0200 1.511 0.0200 -OAJ C25 C26 SINGLE n 1.521 0.0144 1.521 0.0144 -OAJ C24 O23 SINGLE n 1.422 0.0100 1.422 0.0100 -OAJ C26 O28 DOUBLE n 1.207 0.0200 1.207 0.0200 -OAJ O27 C26 SINGLE n 1.207 0.0200 1.207 0.0200 -OAJ C21 C22 SINGLE n 1.510 0.0111 1.510 0.0111 -OAJ C22 O23 SINGLE n 1.422 0.0100 1.422 0.0100 -OAJ C25 H2 SINGLE n 1.089 0.0100 1.011 0.0200 -OAJ C12 H3 SINGLE n 1.082 0.0130 0.943 0.0169 -OAJ C13 H4 SINGLE n 1.082 0.0130 0.943 0.0173 -OAJ C21 H5 SINGLE n 1.089 0.0100 0.978 0.0137 -OAJ C21 H6 SINGLE n 1.089 0.0100 0.978 0.0137 -OAJ C22 H7 SINGLE n 1.089 0.0100 0.980 0.0155 -OAJ C22 H8 SINGLE n 1.089 0.0100 0.980 0.0155 -OAJ C01 H9 SINGLE n 1.089 0.0100 0.971 0.0135 -OAJ C01 H10 SINGLE n 1.089 0.0100 0.971 0.0135 -OAJ C01 H11 SINGLE n 1.089 0.0100 0.971 0.0135 -OAJ C03 H12 SINGLE n 1.082 0.0130 0.945 0.0164 -OAJ C05 H13 SINGLE n 1.082 0.0130 0.942 0.0129 -OAJ C06 H14 SINGLE n 1.082 0.0130 0.942 0.0136 -OAJ C15 H15 SINGLE n 1.082 0.0130 0.943 0.0173 -OAJ C16 H16 SINGLE n 1.082 0.0130 0.943 0.0169 -OAJ C17 H17 SINGLE n 1.089 0.0100 0.975 0.0100 -OAJ C17 H18 SINGLE n 1.089 0.0100 0.975 0.0100 -OAJ C24 H19 SINGLE n 1.089 0.0100 0.983 0.0194 -OAJ C24 H20 SINGLE n 1.089 0.0100 0.983 0.0194 +OAJ C01 C02 SINGLE n 1.507 0.0100 1.507 0.0100 +OAJ C08 N09 TRIPLE n 1.143 0.0104 1.143 0.0104 +OAJ C02 C03 DOUBLE y 1.386 0.0100 1.386 0.0100 +OAJ C02 C07 SINGLE y 1.402 0.0100 1.402 0.0100 +OAJ C07 C08 SINGLE n 1.442 0.0100 1.442 0.0100 +OAJ C03 C04 SINGLE y 1.378 0.0100 1.378 0.0100 +OAJ C06 C07 DOUBLE y 1.396 0.0100 1.396 0.0100 +OAJ C04 O10 SINGLE n 1.392 0.0100 1.392 0.0100 +OAJ C04 C05 DOUBLE y 1.378 0.0128 1.378 0.0128 +OAJ C05 C06 SINGLE y 1.387 0.0100 1.387 0.0100 +OAJ C11 O10 SINGLE n 1.393 0.0141 1.393 0.0141 +OAJ C12 C11 DOUBLE y 1.377 0.0100 1.377 0.0100 +OAJ C11 C16 SINGLE y 1.377 0.0100 1.377 0.0100 +OAJ C12 C13 SINGLE y 1.385 0.0100 1.385 0.0100 +OAJ C15 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 +OAJ C13 C14 DOUBLE y 1.387 0.0105 1.387 0.0105 +OAJ C14 C15 SINGLE y 1.387 0.0105 1.387 0.0105 +OAJ C14 C17 SINGLE n 1.506 0.0100 1.506 0.0100 +OAJ C18 C17 SINGLE n 1.519 0.0100 1.519 0.0100 +OAJ C18 O19 DOUBLE n 1.230 0.0100 1.230 0.0100 +OAJ C18 N20 SINGLE n 1.349 0.0100 1.349 0.0100 +OAJ C25 N20 SINGLE n 1.472 0.0104 1.472 0.0104 +OAJ C21 N20 SINGLE n 1.466 0.0100 1.466 0.0100 +OAJ C25 C24 SINGLE n 1.507 0.0200 1.507 0.0200 +OAJ C25 C26 SINGLE n 1.530 0.0141 1.530 0.0141 +OAJ C24 O23 SINGLE n 1.423 0.0183 1.423 0.0183 +OAJ C26 O28 DOUBLE n 1.250 0.0187 1.250 0.0187 +OAJ O27 C26 SINGLE n 1.250 0.0187 1.250 0.0187 +OAJ C21 C22 SINGLE n 1.511 0.0108 1.511 0.0108 +OAJ C22 O23 SINGLE n 1.423 0.0112 1.423 0.0112 +OAJ C25 H2 SINGLE n 1.092 0.0100 0.994 0.0100 +OAJ C12 H3 SINGLE n 1.085 0.0150 0.942 0.0174 +OAJ C13 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +OAJ C21 H5 SINGLE n 1.092 0.0100 0.981 0.0159 +OAJ C21 H6 SINGLE n 1.092 0.0100 0.981 0.0159 +OAJ C22 H7 SINGLE n 1.092 0.0100 0.979 0.0170 +OAJ C22 H8 SINGLE n 1.092 0.0100 0.979 0.0170 +OAJ C01 H9 SINGLE n 1.092 0.0100 0.972 0.0144 +OAJ C01 H10 SINGLE n 1.092 0.0100 0.972 0.0144 +OAJ C01 H11 SINGLE n 1.092 0.0100 0.972 0.0144 +OAJ C03 H12 SINGLE n 1.085 0.0150 0.945 0.0144 +OAJ C05 H13 SINGLE n 1.085 0.0150 0.943 0.0166 +OAJ C06 H14 SINGLE n 1.085 0.0150 0.942 0.0131 +OAJ C15 H15 SINGLE n 1.085 0.0150 0.944 0.0143 +OAJ C16 H16 SINGLE n 1.085 0.0150 0.942 0.0174 +OAJ C17 H17 SINGLE n 1.092 0.0100 0.978 0.0100 +OAJ C17 H18 SINGLE n 1.092 0.0100 0.978 0.0100 +OAJ C24 H19 SINGLE n 1.092 0.0100 0.975 0.0147 +OAJ C24 H20 SINGLE n 1.092 0.0100 0.975 0.0147 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -134,90 +187,91 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OAJ N20 C25 C24 110.160 1.50 -OAJ N20 C25 C26 110.409 2.52 -OAJ N20 C25 H2 107.528 1.50 -OAJ C24 C25 C26 111.056 2.52 -OAJ C24 C25 H2 109.200 1.50 -OAJ C26 C25 H2 107.848 1.50 -OAJ C11 C12 C13 119.144 1.50 -OAJ C11 C12 H3 120.516 1.50 -OAJ C13 C12 H3 120.340 1.50 -OAJ C12 C13 C14 121.453 1.50 -OAJ C12 C13 H4 119.220 1.50 -OAJ C14 C13 H4 119.327 1.50 -OAJ C13 C14 C15 117.815 1.50 -OAJ C13 C14 C17 121.092 1.50 -OAJ C15 C14 C17 121.092 1.50 -OAJ C17 C18 O19 120.148 1.50 -OAJ C17 C18 N20 117.823 1.50 -OAJ O19 C18 N20 122.030 1.50 -OAJ N20 C21 C22 109.656 1.50 -OAJ N20 C21 H5 109.531 1.50 -OAJ N20 C21 H6 109.531 1.50 -OAJ C22 C21 H5 109.668 1.50 -OAJ C22 C21 H6 109.668 1.50 -OAJ H5 C21 H6 108.316 1.50 -OAJ C21 C22 O23 111.652 1.50 -OAJ C21 C22 H7 109.301 1.50 -OAJ C21 C22 H8 109.301 1.50 -OAJ O23 C22 H7 109.195 1.50 -OAJ O23 C22 H8 109.195 1.50 -OAJ H7 C22 H8 108.175 1.50 -OAJ C02 C01 H9 109.545 1.50 -OAJ C02 C01 H10 109.545 1.50 -OAJ C02 C01 H11 109.545 1.50 -OAJ H9 C01 H10 109.348 1.50 -OAJ H9 C01 H11 109.348 1.50 -OAJ H10 C01 H11 109.348 1.50 -OAJ C01 C02 C03 119.452 1.50 -OAJ C01 C02 C07 121.873 1.50 -OAJ C03 C02 C07 118.675 1.50 -OAJ C02 C03 C04 120.938 1.50 -OAJ C02 C03 H12 118.996 1.50 -OAJ C04 C03 H12 120.066 1.50 -OAJ C03 C04 O10 118.982 3.00 -OAJ C03 C04 C05 121.051 1.50 -OAJ O10 C04 C05 119.968 3.00 -OAJ C04 C05 C06 119.335 1.50 -OAJ C04 C05 H13 120.420 1.50 -OAJ C06 C05 H13 120.244 1.50 -OAJ C07 C06 C05 120.056 1.50 -OAJ C07 C06 H14 120.189 1.50 -OAJ C05 C06 H14 119.755 1.50 -OAJ C02 C07 C08 120.142 1.54 -OAJ C02 C07 C06 119.945 1.50 -OAJ C08 C07 C06 119.914 1.50 -OAJ N09 C08 C07 177.968 1.50 -OAJ O10 C11 C12 119.505 3.00 -OAJ O10 C11 C16 119.505 3.00 -OAJ C12 C11 C16 120.990 1.50 -OAJ C16 C15 C14 121.453 1.50 -OAJ C16 C15 H15 119.220 1.50 -OAJ C14 C15 H15 119.327 1.50 -OAJ C11 C16 C15 119.144 1.50 -OAJ C11 C16 H16 120.516 1.50 -OAJ C15 C16 H16 120.340 1.50 -OAJ C14 C17 C18 113.604 1.50 -OAJ C14 C17 H17 108.838 1.50 -OAJ C14 C17 H18 108.838 1.50 -OAJ C18 C17 H17 108.875 1.50 -OAJ C18 C17 H18 108.875 1.50 -OAJ H17 C17 H18 107.743 1.50 -OAJ C25 C24 O23 110.767 1.50 -OAJ C25 C24 H19 109.200 1.50 -OAJ C25 C24 H20 109.200 1.50 -OAJ O23 C24 H19 109.307 1.50 -OAJ O23 C24 H20 109.307 1.50 -OAJ H19 C24 H20 107.974 1.50 -OAJ C25 C26 O28 117.484 2.59 -OAJ C25 C26 O27 117.484 2.59 -OAJ O28 C26 O27 125.033 1.50 -OAJ C18 N20 C25 119.680 2.02 -OAJ C18 N20 C21 124.636 3.00 -OAJ C25 N20 C21 115.683 2.92 -OAJ C04 O10 C11 119.193 2.13 -OAJ C24 O23 C22 109.815 1.50 +OAJ N20 C25 C24 110.123 2.57 +OAJ N20 C25 C26 110.930 3.00 +OAJ N20 C25 H2 107.600 1.50 +OAJ C24 C25 C26 110.878 3.00 +OAJ C24 C25 H2 108.373 1.50 +OAJ C26 C25 H2 108.082 1.50 +OAJ C11 C12 C13 119.123 1.50 +OAJ C11 C12 H3 120.504 1.50 +OAJ C13 C12 H3 120.373 1.50 +OAJ C12 C13 C14 121.446 1.50 +OAJ C12 C13 H4 119.216 1.50 +OAJ C14 C13 H4 119.338 1.50 +OAJ C13 C14 C15 117.857 1.50 +OAJ C13 C14 C17 121.072 1.50 +OAJ C15 C14 C17 121.072 1.50 +OAJ C17 C18 O19 120.502 1.50 +OAJ C17 C18 N20 118.037 1.50 +OAJ O19 C18 N20 121.461 1.50 +OAJ N20 C21 C22 109.730 1.50 +OAJ N20 C21 H5 109.503 1.50 +OAJ N20 C21 H6 109.503 1.50 +OAJ C22 C21 H5 109.683 1.50 +OAJ C22 C21 H6 109.683 1.50 +OAJ H5 C21 H6 108.330 1.71 +OAJ C21 C22 O23 111.608 1.50 +OAJ C21 C22 H7 109.319 1.50 +OAJ C21 C22 H8 109.319 1.50 +OAJ O23 C22 H7 109.192 1.50 +OAJ O23 C22 H8 109.192 1.50 +OAJ H7 C22 H8 108.237 1.54 +OAJ C02 C01 H9 109.560 1.50 +OAJ C02 C01 H10 109.560 1.50 +OAJ C02 C01 H11 109.560 1.50 +OAJ H9 C01 H10 109.334 1.91 +OAJ H9 C01 H11 109.334 1.91 +OAJ H10 C01 H11 109.334 1.91 +OAJ C01 C02 C03 119.525 1.96 +OAJ C01 C02 C07 122.226 1.50 +OAJ C03 C02 C07 118.250 1.50 +OAJ C02 C03 C04 120.979 1.50 +OAJ C02 C03 H12 118.913 1.50 +OAJ C04 C03 H12 120.108 1.50 +OAJ C03 C04 O10 119.270 3.00 +OAJ C03 C04 C05 121.126 1.50 +OAJ O10 C04 C05 119.603 3.00 +OAJ C04 C05 C06 119.287 1.50 +OAJ C04 C05 H13 120.422 1.50 +OAJ C06 C05 H13 120.291 1.50 +OAJ C07 C06 C05 120.153 1.50 +OAJ C07 C06 H14 120.166 1.50 +OAJ C05 C06 H14 119.681 1.50 +OAJ C02 C07 C08 119.952 1.81 +OAJ C02 C07 C06 120.204 1.50 +OAJ C08 C07 C06 119.843 1.68 +OAJ N09 C08 C07 180.000 3.00 +OAJ O10 C11 C12 119.497 3.00 +OAJ O10 C11 C16 119.497 3.00 +OAJ C12 C11 C16 121.007 1.50 +OAJ C16 C15 C14 121.446 1.50 +OAJ C16 C15 H15 119.216 1.50 +OAJ C14 C15 H15 119.338 1.50 +OAJ C11 C16 C15 119.123 1.50 +OAJ C11 C16 H16 120.504 1.50 +OAJ C15 C16 H16 120.373 1.50 +OAJ C14 C17 C18 113.604 1.50 +OAJ C14 C17 H17 108.895 1.50 +OAJ C14 C17 H18 108.895 1.50 +OAJ C18 C17 H17 108.899 1.50 +OAJ C18 C17 H18 108.899 1.50 +OAJ H17 C17 H18 107.789 1.50 +OAJ C25 C24 O23 113.397 2.82 +OAJ C25 C24 H19 108.904 1.50 +OAJ C25 C24 H20 108.904 1.50 +OAJ O23 C24 H19 109.296 1.50 +OAJ O23 C24 H20 109.296 1.50 +OAJ H19 C24 H20 108.271 1.88 +OAJ C25 C26 O28 116.671 3.00 +OAJ C25 C26 O27 116.671 3.00 +OAJ O28 C26 O27 126.659 1.50 +OAJ C18 N20 C25 118.020 3.00 +OAJ C18 N20 C21 123.028 3.00 +OAJ C25 N20 C21 118.952 3.00 +OAJ C04 O10 C11 118.709 3.00 +OAJ C24 O23 C22 109.798 2.18 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -228,32 +282,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -OAJ const_sp2_sp2_6 C02 C03 C04 O10 180.000 5.0 2 -OAJ const_11 O10 C04 C05 C06 180.000 10.0 2 -OAJ sp2_sp2_1 C03 C04 O10 C11 180.000 5.0 2 -OAJ const_13 C04 C05 C06 C07 0.000 10.0 2 -OAJ const_18 C05 C06 C07 C08 180.000 10.0 2 -OAJ other_tor_1 N09 C08 C07 C02 90.000 10.0 1 -OAJ const_27 O10 C11 C16 C15 180.000 10.0 2 -OAJ sp2_sp2_3 C12 C11 O10 C04 180.000 5.0 2 -OAJ const_29 C14 C15 C16 C11 0.000 10.0 2 -OAJ sp3_sp3_17 O23 C24 C25 C26 -60.000 10.0 3 -OAJ sp2_sp3_31 O28 C26 C25 N20 0.000 10.0 6 -OAJ sp2_sp3_5 C18 N20 C25 C26 -60.000 10.0 6 -OAJ sp3_sp3_13 C25 C24 O23 C22 60.000 10.0 3 -OAJ const_23 O10 C11 C12 C13 180.000 10.0 2 -OAJ const_45 C11 C12 C13 C14 0.000 10.0 2 -OAJ const_38 C12 C13 C14 C17 180.000 10.0 2 -OAJ const_35 C17 C14 C15 C16 180.000 10.0 2 -OAJ sp2_sp3_20 C13 C14 C17 C18 -90.000 10.0 6 -OAJ sp2_sp3_26 O19 C18 C17 C14 120.000 10.0 6 -OAJ sp2_sp2_5 C17 C18 N20 C25 180.000 5.0 2 -OAJ sp2_sp3_10 C18 N20 C21 C22 180.000 10.0 6 -OAJ sp3_sp3_1 N20 C21 C22 O23 60.000 10.0 3 -OAJ sp3_sp3_10 C21 C22 O23 C24 -60.000 10.0 3 -OAJ sp2_sp3_13 C03 C02 C01 H9 150.000 10.0 6 -OAJ const_sp2_sp2_3 C01 C02 C03 C04 180.000 5.0 2 -OAJ const_44 C01 C02 C07 C08 0.000 10.0 2 +OAJ const_0 C02 C03 C04 O10 180.000 0.0 1 +OAJ const_1 O10 C04 C05 C06 180.000 0.0 1 +OAJ sp2_sp2_1 C03 C04 O10 C11 180.000 5.0 2 +OAJ const_2 C04 C05 C06 C07 0.000 0.0 1 +OAJ const_3 C05 C06 C07 C08 180.000 0.0 1 +OAJ const_4 O10 C11 C16 C15 180.000 0.0 1 +OAJ sp2_sp2_2 C12 C11 O10 C04 180.000 5.0 2 +OAJ const_5 C14 C15 C16 C11 0.000 0.0 1 +OAJ sp3_sp3_1 O23 C24 C25 C26 -60.000 10.0 3 +OAJ sp2_sp3_1 O28 C26 C25 N20 0.000 20.0 6 +OAJ sp2_sp3_2 C18 N20 C25 C26 -60.000 20.0 6 +OAJ sp3_sp3_2 C25 C24 O23 C22 60.000 10.0 3 +OAJ const_6 O10 C11 C12 C13 180.000 0.0 1 +OAJ const_7 C11 C12 C13 C14 0.000 0.0 1 +OAJ const_8 C12 C13 C14 C17 180.000 0.0 1 +OAJ const_9 C17 C14 C15 C16 180.000 0.0 1 +OAJ sp2_sp3_3 C13 C14 C17 C18 -90.000 20.0 6 +OAJ sp2_sp3_4 O19 C18 C17 C14 120.000 20.0 6 +OAJ sp2_sp2_3 C17 C18 N20 C25 180.000 5.0 2 +OAJ sp2_sp3_5 C18 N20 C21 C22 180.000 20.0 6 +OAJ sp3_sp3_3 N20 C21 C22 O23 60.000 10.0 3 +OAJ sp3_sp3_4 C21 C22 O23 C24 -60.000 10.0 3 +OAJ sp2_sp3_6 C03 C02 C01 H9 150.000 20.0 6 +OAJ const_10 C01 C02 C03 C04 180.000 0.0 1 +OAJ const_11 C01 C02 C07 C08 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -262,67 +316,94 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -OAJ chir_1 C25 N20 C26 C24 negative +OAJ chir_1 C25 N20 C26 C24 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -OAJ plan-1 C01 0.020 -OAJ plan-1 C02 0.020 -OAJ plan-1 C03 0.020 -OAJ plan-1 C04 0.020 -OAJ plan-1 C05 0.020 -OAJ plan-1 C06 0.020 -OAJ plan-1 C07 0.020 -OAJ plan-1 C08 0.020 -OAJ plan-1 H12 0.020 -OAJ plan-1 H13 0.020 -OAJ plan-1 H14 0.020 -OAJ plan-1 O10 0.020 -OAJ plan-2 C11 0.020 -OAJ plan-2 C12 0.020 -OAJ plan-2 C13 0.020 -OAJ plan-2 C14 0.020 -OAJ plan-2 C15 0.020 -OAJ plan-2 C16 0.020 -OAJ plan-2 C17 0.020 -OAJ plan-2 H15 0.020 -OAJ plan-2 H16 0.020 -OAJ plan-2 H3 0.020 -OAJ plan-2 H4 0.020 -OAJ plan-2 O10 0.020 -OAJ plan-3 C17 0.020 -OAJ plan-3 C18 0.020 -OAJ plan-3 N20 0.020 -OAJ plan-3 O19 0.020 -OAJ plan-4 C25 0.020 -OAJ plan-4 C26 0.020 -OAJ plan-4 O27 0.020 -OAJ plan-4 O28 0.020 -OAJ plan-5 C18 0.020 -OAJ plan-5 C21 0.020 -OAJ plan-5 C25 0.020 -OAJ plan-5 N20 0.020 +OAJ plan-1 C01 0.020 +OAJ plan-1 C02 0.020 +OAJ plan-1 C03 0.020 +OAJ plan-1 C04 0.020 +OAJ plan-1 C05 0.020 +OAJ plan-1 C06 0.020 +OAJ plan-1 C07 0.020 +OAJ plan-1 C08 0.020 +OAJ plan-1 H12 0.020 +OAJ plan-1 H13 0.020 +OAJ plan-1 H14 0.020 +OAJ plan-1 O10 0.020 +OAJ plan-2 C11 0.020 +OAJ plan-2 C12 0.020 +OAJ plan-2 C13 0.020 +OAJ plan-2 C14 0.020 +OAJ plan-2 C15 0.020 +OAJ plan-2 C16 0.020 +OAJ plan-2 C17 0.020 +OAJ plan-2 H15 0.020 +OAJ plan-2 H16 0.020 +OAJ plan-2 H3 0.020 +OAJ plan-2 H4 0.020 +OAJ plan-2 O10 0.020 +OAJ plan-3 C17 0.020 +OAJ plan-3 C18 0.020 +OAJ plan-3 N20 0.020 +OAJ plan-3 O19 0.020 +OAJ plan-4 C25 0.020 +OAJ plan-4 C26 0.020 +OAJ plan-4 O27 0.020 +OAJ plan-4 O28 0.020 +OAJ plan-5 C18 0.020 +OAJ plan-5 C21 0.020 +OAJ plan-5 C25 0.020 +OAJ plan-5 N20 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +OAJ ring-1 C02 YES +OAJ ring-1 C03 YES +OAJ ring-1 C04 YES +OAJ ring-1 C05 YES +OAJ ring-1 C06 YES +OAJ ring-1 C07 YES +OAJ ring-2 C12 YES +OAJ ring-2 C13 YES +OAJ ring-2 C14 YES +OAJ ring-2 C11 YES +OAJ ring-2 C15 YES +OAJ ring-2 C16 YES +OAJ ring-3 C25 NO +OAJ ring-3 C21 NO +OAJ ring-3 C22 NO +OAJ ring-3 C24 NO +OAJ ring-3 N20 NO +OAJ ring-3 O23 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -OAJ SMILES ACDLabs 12.01 OC(C1COCCN1C(Cc2ccc(cc2)Oc3cc(C)c(cc3)C#N)=O)=O -OAJ InChI InChI 1.03 InChI=1S/C21H20N2O5/c1-14-10-18(7-4-16(14)12-22)28-17-5-2-15(3-6-17)11-20(24)23-8-9-27-13-19(23)21(25)26/h2-7,10,19H,8-9,11,13H2,1H3,(H,25,26)/t19-/m1/s1 -OAJ InChIKey InChI 1.03 AJUGJYIFDAVOIF-LJQANCHMSA-N -OAJ SMILES_CANONICAL CACTVS 3.385 Cc1cc(Oc2ccc(CC(=O)N3CCOC[C@@H]3C(O)=O)cc2)ccc1C#N -OAJ SMILES CACTVS 3.385 Cc1cc(Oc2ccc(CC(=O)N3CCOC[CH]3C(O)=O)cc2)ccc1C#N -OAJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOC[C@@H]3C(=O)O -OAJ SMILES "OpenEye OEToolkits" 2.0.7 Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOCC3C(=O)O +OAJ SMILES ACDLabs 12.01 "OC(C1COCCN1C(Cc2ccc(cc2)Oc3cc(C)c(cc3)C#N)=O)=O" +OAJ InChI InChI 1.03 "InChI=1S/C21H20N2O5/c1-14-10-18(7-4-16(14)12-22)28-17-5-2-15(3-6-17)11-20(24)23-8-9-27-13-19(23)21(25)26/h2-7,10,19H,8-9,11,13H2,1H3,(H,25,26)/t19-/m1/s1" +OAJ InChIKey InChI 1.03 AJUGJYIFDAVOIF-LJQANCHMSA-N +OAJ SMILES_CANONICAL CACTVS 3.385 "Cc1cc(Oc2ccc(CC(=O)N3CCOC[C@@H]3C(O)=O)cc2)ccc1C#N" +OAJ SMILES CACTVS 3.385 "Cc1cc(Oc2ccc(CC(=O)N3CCOC[CH]3C(O)=O)cc2)ccc1C#N" +OAJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOC[C@@H]3C(=O)O" +OAJ SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOCC3C(=O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -OAJ acedrg 243 "dictionary generator" -OAJ acedrg_database 11 "data source" -OAJ rdkit 2017.03.2 "Chemoinformatics tool" -OAJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OAJ acedrg 326 "dictionary generator" +OAJ acedrg_database 12 "data source" +OAJ rdkit 2023.03.3 "Chemoinformatics tool" +OAJ servalcat 0.4.120 'optimization tool' diff --git a/o/OAV.cif b/o/OAV.cif index 3a5153fa4..ae24757f6 100644 --- a/o/OAV.cif +++ b/o/OAV.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,137 +7,197 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -OAV OAV 2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide NON-POLYMER 53 29 . -# +OAV OAV "2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide" NON-POLYMER 53 29 . + data_comp_OAV -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OAV C25 C CR6 0 41.260 5.818 12.666 -OAV C28 C CSP 0 42.316 8.014 13.095 -OAV C13 C CH2 0 34.763 3.764 18.197 -OAV C14 C CR6 0 35.978 3.721 17.300 -OAV C18 C CR16 0 38.159 2.819 16.741 -OAV C19 C CR16 0 37.038 2.860 17.560 -OAV C21 C CR6 0 40.089 4.708 14.460 -OAV C22 C CR16 0 40.384 5.744 15.327 -OAV C23 C CR16 0 41.114 6.827 14.870 -OAV C01 C CH3 0 33.832 2.119 21.093 -OAV C02 C CH2 0 35.241 2.640 20.937 -OAV C04 C CH2 0 35.681 4.934 21.754 -OAV C05 C CH2 0 37.179 4.948 22.006 -OAV C07 C CR15 0 38.769 4.398 20.127 -OAV C08 C CR15 0 39.258 5.091 19.064 -OAV C09 C CR15 0 38.676 6.348 19.159 -OAV C11 C C 0 35.016 4.640 19.409 -OAV C15 C CR16 0 36.076 4.550 16.187 -OAV C16 C CR16 0 37.188 4.522 15.355 -OAV C17 C CR6 0 38.225 3.655 15.645 -OAV C24 C CR6 0 41.556 6.876 13.547 -OAV C26 C CR16 0 40.524 4.742 13.149 -OAV C27 C CH3 0 41.715 5.822 11.226 -OAV N03 N N 0 35.282 4.082 20.620 -OAV N06 N NR5 0 37.948 5.225 20.794 -OAV N10 N NRD5 0 37.871 6.444 20.213 -OAV N29 N NSP 0 42.888 8.945 12.740 -OAV O12 O O 0 34.970 5.863 19.258 -OAV O20 O O2 0 39.363 3.582 14.846 -OAV H1 H H 0 34.523 2.860 18.463 -OAV H2 H H 0 34.011 4.133 17.693 -OAV H3 H H 0 38.867 2.228 16.934 -OAV H4 H H 0 36.997 2.290 18.308 -OAV H5 H H 0 40.090 5.719 16.221 -OAV H6 H H 0 41.313 7.535 15.459 -OAV H7 H H 0 33.820 1.163 20.925 -OAV H8 H H 0 33.246 2.565 20.460 -OAV H9 H H 0 33.521 2.291 21.996 -OAV H10 H H 0 35.697 2.135 20.233 -OAV H11 H H 0 35.729 2.478 21.772 -OAV H12 H H 0 35.373 5.856 21.607 -OAV H13 H H 0 35.227 4.610 22.565 -OAV H14 H H 0 37.454 4.077 22.364 -OAV H15 H H 0 37.387 5.632 22.677 -OAV H16 H H 0 38.965 3.504 20.361 -OAV H17 H H 0 39.861 4.784 18.407 -OAV H18 H H 0 38.826 7.057 18.553 -OAV H19 H H 0 35.370 5.143 15.990 -OAV H20 H H 0 37.234 5.091 14.605 -OAV H21 H H 0 40.319 4.027 12.567 -OAV H22 H H 0 41.341 6.593 10.770 -OAV H23 H H 0 41.418 5.011 10.782 -OAV H24 H H 0 42.684 5.869 11.193 +OAV C25 C1 C CR6 0 5.989 -0.954 -2.076 +OAV C28 C2 C CSP 0 8.415 -1.371 -1.949 +OAV C13 C3 C CH2 0 -2.058 -0.325 -0.140 +OAV C14 C4 C CR6 0 -0.560 -0.374 0.068 +OAV C18 C5 C CR16 0 1.427 0.375 1.228 +OAV C19 C6 C CR16 0 0.055 0.402 1.039 +OAV C21 C7 C CR6 0 4.740 -0.611 -0.036 +OAV C22 C8 C CR16 0 5.883 -0.767 0.718 +OAV C23 C9 C CR16 0 7.092 -1.015 0.084 +OAV C01 C10 C CH3 0 -4.985 -1.065 3.359 +OAV C02 C11 C CH2 0 -5.043 -1.686 1.969 +OAV C04 C12 C CH2 0 -5.103 -0.114 0.000 +OAV C05 C13 C CH2 0 -5.459 1.290 0.490 +OAV C07 C14 C CR15 0 -3.571 2.713 1.361 +OAV C08 C15 C CR15 0 -2.680 3.565 0.786 +OAV C09 C16 C CR15 0 -2.988 3.560 -0.565 +OAV C11 C17 C C 0 -2.915 -1.082 0.883 +OAV C15 C18 C CR16 0 0.250 -1.175 -0.723 +OAV C16 C19 C CR16 0 1.623 -1.208 -0.553 +OAV C17 C20 C CR6 0 2.203 -0.448 0.442 +OAV C24 C21 C CR6 0 7.151 -1.111 -1.307 +OAV C26 C22 C CR16 0 4.794 -0.716 -1.412 +OAV C27 C23 C CH3 0 6.006 -1.053 -3.582 +OAV N03 N1 N NH0 0 -4.271 -0.920 0.923 +OAV N06 N2 N NH0 0 -4.355 2.233 0.380 +OAV N10 N3 N N20 0 -4.011 2.752 -0.821 +OAV N29 N4 N NSP 0 9.416 -1.578 -2.461 +OAV O12 O1 O O 0 -2.307 -1.850 1.627 +OAV O20 O2 O O 0 3.581 -0.370 0.707 +OAV H1 H1 H H 0 -2.262 -0.680 -1.032 +OAV H2 H2 H H 0 -2.323 0.613 -0.139 +OAV H3 H3 H H 0 1.824 0.907 1.897 +OAV H4 H4 H H 0 -0.474 0.959 1.588 +OAV H5 H5 H H 0 5.846 -0.702 1.658 +OAV H6 H6 H H 0 7.874 -1.120 0.599 +OAV H7 H7 H H 0 -5.517 -1.599 3.976 +OAV H8 H8 H H 0 -5.340 -0.159 3.326 +OAV H9 H9 H H 0 -4.061 -1.040 3.666 +OAV H10 H10 H H 0 -5.986 -1.757 1.701 +OAV H11 H11 H H 0 -4.691 -2.602 2.019 +OAV H12 H12 H H 0 -5.938 -0.593 -0.182 +OAV H13 H13 H H 0 -4.642 -0.030 -0.857 +OAV H14 H14 H H 0 -5.743 1.244 1.426 +OAV H15 H15 H H 0 -6.211 1.630 -0.038 +OAV H16 H16 H H 0 -3.626 2.492 2.277 +OAV H17 H17 H H 0 -1.999 4.056 1.217 +OAV H18 H18 H H 0 -2.537 4.062 -1.225 +OAV H19 H19 H H 0 -0.143 -1.709 -1.394 +OAV H20 H20 H H 0 2.148 -1.771 -1.092 +OAV H21 H21 H H 0 4.012 -0.600 -1.925 +OAV H22 H22 H H 0 6.667 -0.439 -3.944 +OAV H23 H23 H H 0 5.132 -0.828 -3.945 +OAV H24 H24 H H 0 6.236 -1.961 -3.844 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OAV C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<3>,1|H<1>,1|O<2>} +OAV C28 C(C[6a]C[6a]2)(N) +OAV C13 C(C[6a]C[6a]2)(CNO)(H)2 +OAV C14 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +OAV C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +OAV C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +OAV C21 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,1|C<4>,1|H<1>} +OAV C22 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +OAV C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|O<2>} +OAV C01 C(CHHN)(H)3 +OAV C02 C(CH3)(NCC)(H)2 +OAV C04 C(CN[5a]HH)(NCC)(H)2 +OAV C05 C(N[5a]C[5a]N[5a])(CHHN)(H)2 +OAV C07 C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|H<1>} +OAV C08 C[5a](C[5a]N[5a]H)2(H){1|C<4>} +OAV C09 C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<4>,1|H<1>} +OAV C11 C(CC[6a]HH)(NCC)(O) +OAV C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +OAV C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +OAV C17 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,2|H<1>} +OAV C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +OAV C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +OAV C27 C(C[6a]C[6a]2)(H)3 +OAV N03 N(CCHH)2(CCO) +OAV N06 N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH){2|H<1>} +OAV N10 N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){2|H<1>} +OAV N29 N(CC[6a]) +OAV O12 O(CCN) +OAV O20 O(C[6a]C[6a]2)2 +OAV H1 H(CC[6a]CH) +OAV H2 H(CC[6a]CH) +OAV H3 H(C[6a]C[6a]2) +OAV H4 H(C[6a]C[6a]2) +OAV H5 H(C[6a]C[6a]2) +OAV H6 H(C[6a]C[6a]2) +OAV H7 H(CCHH) +OAV H8 H(CCHH) +OAV H9 H(CCHH) +OAV H10 H(CCHN) +OAV H11 H(CCHN) +OAV H12 H(CCHN) +OAV H13 H(CCHN) +OAV H14 H(CN[5a]CH) +OAV H15 H(CN[5a]CH) +OAV H16 H(C[5a]C[5a]N[5a]) +OAV H17 H(C[5a]C[5a]2) +OAV H18 H(C[5a]C[5a]N[5a]) +OAV H19 H(C[6a]C[6a]2) +OAV H20 H(C[6a]C[6a]2) +OAV H21 H(C[6a]C[6a]2) +OAV H22 H(CC[6a]HH) +OAV H23 H(CC[6a]HH) +OAV H24 H(CC[6a]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OAV C25 C27 SINGLE n 1.504 0.0163 1.504 0.0163 -OAV C28 N29 TRIPLE n 1.149 0.0200 1.149 0.0200 -OAV C25 C26 DOUBLE y 1.384 0.0118 1.384 0.0118 -OAV C25 C24 SINGLE y 1.397 0.0144 1.397 0.0144 -OAV C28 C24 SINGLE n 1.440 0.0102 1.440 0.0102 -OAV C21 C26 SINGLE y 1.379 0.0100 1.379 0.0100 -OAV C23 C24 DOUBLE y 1.392 0.0100 1.392 0.0100 -OAV C21 O20 SINGLE n 1.391 0.0100 1.391 0.0100 -OAV C21 C22 DOUBLE y 1.377 0.0108 1.377 0.0108 -OAV C22 C23 SINGLE y 1.379 0.0100 1.379 0.0100 -OAV C17 O20 SINGLE n 1.390 0.0100 1.390 0.0100 -OAV C16 C17 SINGLE y 1.377 0.0100 1.377 0.0100 -OAV C18 C17 DOUBLE y 1.377 0.0100 1.377 0.0100 -OAV C15 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 -OAV C18 C19 SINGLE y 1.385 0.0100 1.385 0.0100 -OAV C14 C15 SINGLE y 1.387 0.0100 1.387 0.0100 -OAV C14 C19 DOUBLE y 1.387 0.0100 1.387 0.0100 -OAV C13 C14 SINGLE n 1.510 0.0100 1.510 0.0100 -OAV C13 C11 SINGLE n 1.512 0.0100 1.512 0.0100 -OAV C11 O12 DOUBLE n 1.232 0.0104 1.232 0.0104 -OAV C11 N03 SINGLE n 1.345 0.0100 1.345 0.0100 -OAV C01 C02 SINGLE n 1.508 0.0173 1.508 0.0173 -OAV C08 C09 SINGLE y 1.389 0.0114 1.389 0.0114 -OAV C07 C08 DOUBLE y 1.360 0.0143 1.360 0.0143 -OAV C02 N03 SINGLE n 1.470 0.0100 1.470 0.0100 -OAV C04 N03 SINGLE n 1.466 0.0100 1.466 0.0100 -OAV C09 N10 DOUBLE y 1.329 0.0120 1.329 0.0120 -OAV C07 N06 SINGLE y 1.343 0.0100 1.343 0.0100 -OAV N06 N10 SINGLE y 1.353 0.0100 1.353 0.0100 -OAV C04 C05 SINGLE n 1.518 0.0100 1.518 0.0100 -OAV C05 N06 SINGLE n 1.461 0.0100 1.461 0.0100 -OAV C13 H1 SINGLE n 1.089 0.0100 0.977 0.0143 -OAV C13 H2 SINGLE n 1.089 0.0100 0.977 0.0143 -OAV C18 H3 SINGLE n 1.082 0.0130 0.943 0.0169 -OAV C19 H4 SINGLE n 1.082 0.0130 0.943 0.0173 -OAV C22 H5 SINGLE n 1.082 0.0130 0.942 0.0129 -OAV C23 H6 SINGLE n 1.082 0.0130 0.942 0.0136 -OAV C01 H7 SINGLE n 1.089 0.0100 0.971 0.0145 -OAV C01 H8 SINGLE n 1.089 0.0100 0.971 0.0145 -OAV C01 H9 SINGLE n 1.089 0.0100 0.971 0.0145 -OAV C02 H10 SINGLE n 1.089 0.0100 0.981 0.0152 -OAV C02 H11 SINGLE n 1.089 0.0100 0.981 0.0152 -OAV C04 H12 SINGLE n 1.089 0.0100 0.984 0.0163 -OAV C04 H13 SINGLE n 1.089 0.0100 0.984 0.0163 -OAV C05 H14 SINGLE n 1.089 0.0100 0.981 0.0200 -OAV C05 H15 SINGLE n 1.089 0.0100 0.981 0.0200 -OAV C07 H16 SINGLE n 1.082 0.0130 0.945 0.0191 -OAV C08 H17 SINGLE n 1.082 0.0130 0.943 0.0143 -OAV C09 H18 SINGLE n 1.082 0.0130 0.945 0.0133 -OAV C15 H19 SINGLE n 1.082 0.0130 0.943 0.0173 -OAV C16 H20 SINGLE n 1.082 0.0130 0.943 0.0169 -OAV C26 H21 SINGLE n 1.082 0.0130 0.945 0.0164 -OAV C27 H22 SINGLE n 1.089 0.0100 0.971 0.0135 -OAV C27 H23 SINGLE n 1.089 0.0100 0.971 0.0135 -OAV C27 H24 SINGLE n 1.089 0.0100 0.971 0.0135 +OAV C25 C27 SINGLE n 1.507 0.0100 1.507 0.0100 +OAV C28 N29 TRIPLE n 1.143 0.0104 1.143 0.0104 +OAV C25 C26 DOUBLE y 1.386 0.0100 1.386 0.0100 +OAV C25 C24 SINGLE y 1.402 0.0100 1.402 0.0100 +OAV C28 C24 SINGLE n 1.442 0.0100 1.442 0.0100 +OAV C21 C26 SINGLE y 1.378 0.0100 1.378 0.0100 +OAV C23 C24 DOUBLE y 1.396 0.0100 1.396 0.0100 +OAV C21 O20 SINGLE n 1.392 0.0100 1.392 0.0100 +OAV C21 C22 DOUBLE y 1.378 0.0128 1.378 0.0128 +OAV C22 C23 SINGLE y 1.387 0.0100 1.387 0.0100 +OAV C17 O20 SINGLE n 1.393 0.0141 1.393 0.0141 +OAV C16 C17 SINGLE y 1.377 0.0100 1.377 0.0100 +OAV C18 C17 DOUBLE y 1.377 0.0100 1.377 0.0100 +OAV C15 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 +OAV C18 C19 SINGLE y 1.385 0.0100 1.385 0.0100 +OAV C14 C15 SINGLE y 1.387 0.0105 1.387 0.0105 +OAV C14 C19 DOUBLE y 1.387 0.0105 1.387 0.0105 +OAV C13 C14 SINGLE n 1.510 0.0100 1.510 0.0100 +OAV C13 C11 SINGLE n 1.522 0.0121 1.522 0.0121 +OAV C11 O12 DOUBLE n 1.226 0.0100 1.226 0.0100 +OAV C11 N03 SINGLE n 1.344 0.0100 1.344 0.0100 +OAV C01 C02 SINGLE n 1.511 0.0200 1.511 0.0200 +OAV C08 C09 SINGLE y 1.388 0.0166 1.388 0.0166 +OAV C07 C08 DOUBLE y 1.359 0.0159 1.359 0.0159 +OAV C02 N03 SINGLE n 1.472 0.0150 1.472 0.0150 +OAV C04 N03 SINGLE n 1.464 0.0100 1.464 0.0100 +OAV C09 N10 DOUBLE y 1.329 0.0123 1.329 0.0123 +OAV C07 N06 SINGLE y 1.343 0.0100 1.343 0.0100 +OAV N06 N10 SINGLE y 1.352 0.0100 1.352 0.0100 +OAV C04 C05 SINGLE n 1.518 0.0142 1.518 0.0142 +OAV C05 N06 SINGLE n 1.455 0.0100 1.455 0.0100 +OAV C13 H1 SINGLE n 1.092 0.0100 0.980 0.0163 +OAV C13 H2 SINGLE n 1.092 0.0100 0.980 0.0163 +OAV C18 H3 SINGLE n 1.085 0.0150 0.942 0.0174 +OAV C19 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +OAV C22 H5 SINGLE n 1.085 0.0150 0.943 0.0166 +OAV C23 H6 SINGLE n 1.085 0.0150 0.942 0.0131 +OAV C01 H7 SINGLE n 1.092 0.0100 0.974 0.0137 +OAV C01 H8 SINGLE n 1.092 0.0100 0.974 0.0137 +OAV C01 H9 SINGLE n 1.092 0.0100 0.974 0.0137 +OAV C02 H10 SINGLE n 1.092 0.0100 0.982 0.0176 +OAV C02 H11 SINGLE n 1.092 0.0100 0.982 0.0176 +OAV C04 H12 SINGLE n 1.092 0.0100 0.979 0.0152 +OAV C04 H13 SINGLE n 1.092 0.0100 0.979 0.0152 +OAV C05 H14 SINGLE n 1.092 0.0100 0.980 0.0200 +OAV C05 H15 SINGLE n 1.092 0.0100 0.980 0.0200 +OAV C07 H16 SINGLE n 1.085 0.0150 0.944 0.0136 +OAV C08 H17 SINGLE n 1.085 0.0150 0.943 0.0131 +OAV C09 H18 SINGLE n 1.085 0.0150 0.944 0.0124 +OAV C15 H19 SINGLE n 1.085 0.0150 0.944 0.0143 +OAV C16 H20 SINGLE n 1.085 0.0150 0.942 0.0174 +OAV C26 H21 SINGLE n 1.085 0.0150 0.945 0.0144 +OAV C27 H22 SINGLE n 1.092 0.0100 0.972 0.0144 +OAV C27 H23 SINGLE n 1.092 0.0100 0.972 0.0144 +OAV C27 H24 SINGLE n 1.092 0.0100 0.972 0.0144 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -146,99 +205,100 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OAV C27 C25 C26 119.452 1.50 -OAV C27 C25 C24 121.873 1.50 -OAV C26 C25 C24 118.675 1.50 -OAV N29 C28 C24 177.968 1.50 -OAV C14 C13 C11 111.650 2.25 -OAV C14 C13 H1 109.288 1.50 -OAV C14 C13 H2 109.288 1.50 -OAV C11 C13 H1 109.327 1.50 -OAV C11 C13 H2 109.327 1.50 -OAV H1 C13 H2 108.049 1.50 -OAV C15 C14 C19 117.815 1.50 -OAV C15 C14 C13 121.092 1.50 -OAV C19 C14 C13 121.092 1.50 -OAV C17 C18 C19 119.144 1.50 -OAV C17 C18 H3 120.516 1.50 -OAV C19 C18 H3 120.340 1.50 -OAV C18 C19 C14 121.453 1.50 -OAV C18 C19 H4 119.220 1.50 -OAV C14 C19 H4 119.327 1.50 -OAV C26 C21 O20 118.982 3.00 -OAV C26 C21 C22 121.051 1.50 -OAV O20 C21 C22 119.968 3.00 -OAV C21 C22 C23 119.335 1.50 -OAV C21 C22 H5 120.420 1.50 -OAV C23 C22 H5 120.244 1.50 -OAV C24 C23 C22 120.056 1.50 -OAV C24 C23 H6 120.189 1.50 -OAV C22 C23 H6 119.755 1.50 -OAV C02 C01 H7 109.529 1.50 -OAV C02 C01 H8 109.529 1.50 -OAV C02 C01 H9 109.529 1.50 -OAV H7 C01 H8 109.415 1.50 -OAV H7 C01 H9 109.415 1.50 -OAV H8 C01 H9 109.415 1.50 -OAV C01 C02 N03 112.430 1.50 -OAV C01 C02 H10 109.135 1.50 -OAV C01 C02 H11 109.135 1.50 -OAV N03 C02 H10 109.007 1.50 -OAV N03 C02 H11 109.007 1.50 -OAV H10 C02 H11 107.838 1.50 -OAV N03 C04 C05 113.395 1.61 -OAV N03 C04 H12 108.976 1.50 -OAV N03 C04 H13 108.976 1.50 -OAV C05 C04 H12 109.280 1.50 -OAV C05 C04 H13 109.280 1.50 -OAV H12 C04 H13 107.533 1.50 -OAV C04 C05 N06 111.826 1.50 -OAV C04 C05 H14 109.222 1.50 -OAV C04 C05 H15 109.222 1.50 -OAV N06 C05 H14 108.872 1.64 -OAV N06 C05 H15 108.872 1.64 -OAV H14 C05 H15 108.058 1.50 -OAV C08 C07 N06 107.137 1.50 -OAV C08 C07 H16 127.025 2.27 -OAV N06 C07 H16 125.838 1.50 -OAV C09 C08 C07 104.967 1.50 -OAV C09 C08 H17 127.569 1.50 -OAV C07 C08 H17 127.464 1.50 -OAV C08 C09 N10 111.992 1.50 -OAV C08 C09 H18 124.653 2.17 -OAV N10 C09 H18 123.355 2.33 -OAV C13 C11 O12 121.524 1.82 -OAV C13 C11 N03 117.132 1.50 -OAV O12 C11 N03 121.343 2.26 -OAV C16 C15 C14 121.453 1.50 -OAV C16 C15 H19 119.220 1.50 -OAV C14 C15 H19 119.327 1.50 -OAV C17 C16 C15 119.144 1.50 -OAV C17 C16 H20 120.516 1.50 -OAV C15 C16 H20 120.340 1.50 -OAV O20 C17 C16 119.505 3.00 -OAV O20 C17 C18 119.505 3.00 -OAV C16 C17 C18 120.990 1.50 -OAV C25 C24 C28 120.142 1.54 -OAV C25 C24 C23 119.945 1.50 -OAV C28 C24 C23 119.914 1.50 -OAV C25 C26 C21 120.938 1.50 -OAV C25 C26 H21 118.996 1.50 -OAV C21 C26 H21 120.066 1.50 -OAV C25 C27 H22 109.545 1.50 -OAV C25 C27 H23 109.545 1.50 -OAV C25 C27 H24 109.545 1.50 -OAV H22 C27 H23 109.348 1.50 -OAV H22 C27 H24 109.348 1.50 -OAV H23 C27 H24 109.348 1.50 -OAV C11 N03 C02 121.621 3.00 -OAV C11 N03 C04 121.621 3.00 -OAV C02 N03 C04 116.758 1.50 -OAV C07 N06 N10 112.007 1.50 -OAV C07 N06 C05 128.196 1.50 -OAV N10 N06 C05 119.797 1.50 -OAV C09 N10 N06 103.898 1.50 -OAV C21 O20 C17 119.193 2.13 +OAV C27 C25 C26 119.525 1.96 +OAV C27 C25 C24 122.226 1.50 +OAV C26 C25 C24 118.250 1.50 +OAV N29 C28 C24 180.000 3.00 +OAV C14 C13 C11 113.420 2.91 +OAV C14 C13 H1 109.234 1.50 +OAV C14 C13 H2 109.234 1.50 +OAV C11 C13 H1 109.133 1.50 +OAV C11 C13 H2 109.133 1.50 +OAV H1 C13 H2 107.963 1.50 +OAV C15 C14 C19 117.857 1.50 +OAV C15 C14 C13 121.072 1.50 +OAV C19 C14 C13 121.072 1.50 +OAV C17 C18 C19 119.123 1.50 +OAV C17 C18 H3 120.504 1.50 +OAV C19 C18 H3 120.373 1.50 +OAV C18 C19 C14 121.446 1.50 +OAV C18 C19 H4 119.216 1.50 +OAV C14 C19 H4 119.338 1.50 +OAV C26 C21 O20 119.270 3.00 +OAV C26 C21 C22 121.126 1.50 +OAV O20 C21 C22 119.603 3.00 +OAV C21 C22 C23 119.287 1.50 +OAV C21 C22 H5 120.422 1.50 +OAV C23 C22 H5 120.291 1.50 +OAV C24 C23 C22 120.153 1.50 +OAV C24 C23 H6 120.166 1.50 +OAV C22 C23 H6 119.681 1.50 +OAV C02 C01 H7 109.526 1.50 +OAV C02 C01 H8 109.526 1.50 +OAV C02 C01 H9 109.526 1.50 +OAV H7 C01 H8 109.405 1.50 +OAV H7 C01 H9 109.405 1.50 +OAV H8 C01 H9 109.405 1.50 +OAV C01 C02 N03 112.498 1.58 +OAV C01 C02 H10 109.092 1.50 +OAV C01 C02 H11 109.092 1.50 +OAV N03 C02 H10 108.938 1.50 +OAV N03 C02 H11 108.938 1.50 +OAV H10 C02 H11 107.827 1.50 +OAV N03 C04 C05 112.157 2.19 +OAV N03 C04 H12 108.985 1.50 +OAV N03 C04 H13 108.985 1.50 +OAV C05 C04 H12 109.104 1.50 +OAV C05 C04 H13 109.104 1.50 +OAV H12 C04 H13 107.909 1.50 +OAV C04 C05 N06 111.976 1.50 +OAV C04 C05 H14 109.134 1.50 +OAV C04 C05 H15 109.134 1.50 +OAV N06 C05 H14 108.858 2.24 +OAV N06 C05 H15 108.858 2.24 +OAV H14 C05 H15 108.116 1.50 +OAV C08 C07 N06 106.771 1.97 +OAV C08 C07 H16 126.997 3.00 +OAV N06 C07 H16 126.232 1.50 +OAV C09 C08 C07 105.322 2.44 +OAV C09 C08 H17 127.419 1.50 +OAV C07 C08 H17 127.259 1.50 +OAV C08 C09 N10 111.743 2.19 +OAV C08 C09 H18 124.688 3.00 +OAV N10 C09 H18 123.569 3.00 +OAV C13 C11 O12 120.932 2.86 +OAV C13 C11 N03 116.742 1.50 +OAV O12 C11 N03 122.326 1.50 +OAV C16 C15 C14 121.446 1.50 +OAV C16 C15 H19 119.216 1.50 +OAV C14 C15 H19 119.338 1.50 +OAV C17 C16 C15 119.123 1.50 +OAV C17 C16 H20 120.504 1.50 +OAV C15 C16 H20 120.373 1.50 +OAV O20 C17 C16 119.497 3.00 +OAV O20 C17 C18 119.497 3.00 +OAV C16 C17 C18 121.007 1.50 +OAV C25 C24 C28 119.952 1.81 +OAV C25 C24 C23 120.204 1.50 +OAV C28 C24 C23 119.843 1.68 +OAV C25 C26 C21 120.979 1.50 +OAV C25 C26 H21 118.913 1.50 +OAV C21 C26 H21 120.108 1.50 +OAV C25 C27 H22 109.560 1.50 +OAV C25 C27 H23 109.560 1.50 +OAV C25 C27 H24 109.560 1.50 +OAV H22 C27 H23 109.334 1.91 +OAV H22 C27 H24 109.334 1.91 +OAV H23 C27 H24 109.334 1.91 +OAV C11 N03 C02 121.631 3.00 +OAV C11 N03 C04 121.631 3.00 +OAV C02 N03 C04 116.737 2.49 +OAV C07 N06 N10 111.088 2.30 +OAV C07 N06 C05 128.405 1.50 +OAV N10 N06 C05 120.506 1.50 +OAV C09 N10 N06 105.076 3.00 +OAV C21 O20 C17 118.709 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -249,100 +309,125 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -OAV const_56 C28 C24 C25 C27 0.000 10.0 2 -OAV const_35 C27 C25 C26 C21 180.000 10.0 2 -OAV sp2_sp3_1 C26 C25 C27 H22 150.000 10.0 6 -OAV sp2_sp3_20 C11 N03 C02 C01 120.000 10.0 6 -OAV sp3_sp3_10 N03 C04 C05 N06 180.000 10.0 3 -OAV sp2_sp3_26 C11 N03 C04 C05 120.000 10.0 6 -OAV sp2_sp3_32 C07 N06 C05 C04 -90.000 10.0 6 -OAV const_sp2_sp2_1 N06 C07 C08 C09 0.000 5.0 2 -OAV const_62 C08 C07 N06 C05 180.000 10.0 2 -OAV const_sp2_sp2_5 C07 C08 C09 N10 0.000 5.0 2 -OAV const_sp2_sp2_9 C08 C09 N10 N06 0.000 5.0 2 -OAV sp2_sp2_5 C13 C11 N03 C02 180.000 5.0 2 -OAV const_17 C14 C15 C16 C17 0.000 10.0 2 -OAV const_22 C15 C16 C17 O20 180.000 10.0 2 -OAV sp2_sp2_3 C16 C17 O20 C21 180.000 5.0 2 -OAV other_tor_1 N29 C28 C24 C25 90.000 10.0 1 -OAV const_12 C05 N06 N10 C09 180.000 10.0 2 -OAV sp2_sp3_14 O12 C11 C13 C14 120.000 10.0 6 -OAV sp2_sp3_8 C15 C14 C13 C11 -90.000 10.0 6 -OAV const_15 C13 C14 C15 C16 180.000 10.0 2 -OAV const_59 C13 C14 C19 C18 180.000 10.0 2 -OAV const_27 O20 C17 C18 C19 180.000 10.0 2 -OAV const_29 C17 C18 C19 C14 0.000 10.0 2 -OAV const_39 O20 C21 C26 C25 180.000 10.0 2 -OAV sp2_sp2_1 C26 C21 O20 C17 180.000 5.0 2 -OAV const_43 O20 C21 C22 C23 180.000 10.0 2 -OAV const_45 C21 C22 C23 C24 0.000 10.0 2 -OAV const_50 C22 C23 C24 C28 180.000 10.0 2 -OAV sp3_sp3_1 H7 C01 C02 N03 180.000 10.0 3 +OAV const_0 C28 C24 C25 C27 0.000 0.0 1 +OAV const_1 C27 C25 C26 C21 180.000 0.0 1 +OAV sp2_sp3_1 C26 C25 C27 H22 150.000 20.0 6 +OAV sp2_sp3_2 C11 N03 C02 C01 120.000 20.0 6 +OAV sp3_sp3_1 N03 C04 C05 N06 180.000 10.0 3 +OAV sp2_sp3_3 C11 N03 C04 C05 120.000 20.0 6 +OAV sp2_sp3_4 C07 N06 C05 C04 -90.000 20.0 6 +OAV const_2 N06 C07 C08 C09 0.000 0.0 1 +OAV const_3 C08 C07 N06 C05 180.000 0.0 1 +OAV const_4 C07 C08 C09 N10 0.000 0.0 1 +OAV const_5 C08 C09 N10 N06 0.000 0.0 1 +OAV sp2_sp2_1 C13 C11 N03 C02 180.000 5.0 2 +OAV const_6 C14 C15 C16 C17 0.000 0.0 1 +OAV const_7 C15 C16 C17 O20 180.000 0.0 1 +OAV sp2_sp2_2 C16 C17 O20 C21 180.000 5.0 2 +OAV const_8 C05 N06 N10 C09 180.000 0.0 1 +OAV sp2_sp3_5 O12 C11 C13 C14 120.000 20.0 6 +OAV sp2_sp3_6 C15 C14 C13 C11 -90.000 20.0 6 +OAV const_9 C13 C14 C15 C16 180.000 0.0 1 +OAV const_10 C13 C14 C19 C18 180.000 0.0 1 +OAV const_11 O20 C17 C18 C19 180.000 0.0 1 +OAV const_12 C17 C18 C19 C14 0.000 0.0 1 +OAV const_13 O20 C21 C26 C25 180.000 0.0 1 +OAV sp2_sp2_3 C26 C21 O20 C17 180.000 5.0 2 +OAV const_14 O20 C21 C22 C23 180.000 0.0 1 +OAV const_15 C21 C22 C23 C24 0.000 0.0 1 +OAV const_16 C22 C23 C24 C28 180.000 0.0 1 +OAV sp3_sp3_2 H7 C01 C02 N03 180.000 10.0 3 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -OAV plan-1 C21 0.020 -OAV plan-1 C22 0.020 -OAV plan-1 C23 0.020 -OAV plan-1 C24 0.020 -OAV plan-1 C25 0.020 -OAV plan-1 C26 0.020 -OAV plan-1 C27 0.020 -OAV plan-1 C28 0.020 -OAV plan-1 H21 0.020 -OAV plan-1 H5 0.020 -OAV plan-1 H6 0.020 -OAV plan-1 O20 0.020 -OAV plan-2 C05 0.020 -OAV plan-2 C07 0.020 -OAV plan-2 C08 0.020 -OAV plan-2 C09 0.020 -OAV plan-2 H16 0.020 -OAV plan-2 H17 0.020 -OAV plan-2 H18 0.020 -OAV plan-2 N06 0.020 -OAV plan-2 N10 0.020 -OAV plan-3 C13 0.020 -OAV plan-3 C14 0.020 -OAV plan-3 C15 0.020 -OAV plan-3 C16 0.020 -OAV plan-3 C17 0.020 -OAV plan-3 C18 0.020 -OAV plan-3 C19 0.020 -OAV plan-3 H19 0.020 -OAV plan-3 H20 0.020 -OAV plan-3 H3 0.020 -OAV plan-3 H4 0.020 -OAV plan-3 O20 0.020 -OAV plan-4 C11 0.020 -OAV plan-4 C13 0.020 -OAV plan-4 N03 0.020 -OAV plan-4 O12 0.020 -OAV plan-5 C02 0.020 -OAV plan-5 C04 0.020 -OAV plan-5 C11 0.020 -OAV plan-5 N03 0.020 +OAV plan-1 C21 0.020 +OAV plan-1 C22 0.020 +OAV plan-1 C23 0.020 +OAV plan-1 C24 0.020 +OAV plan-1 C25 0.020 +OAV plan-1 C26 0.020 +OAV plan-1 C27 0.020 +OAV plan-1 C28 0.020 +OAV plan-1 H21 0.020 +OAV plan-1 H5 0.020 +OAV plan-1 H6 0.020 +OAV plan-1 O20 0.020 +OAV plan-2 C05 0.020 +OAV plan-2 C07 0.020 +OAV plan-2 C08 0.020 +OAV plan-2 C09 0.020 +OAV plan-2 H16 0.020 +OAV plan-2 H17 0.020 +OAV plan-2 H18 0.020 +OAV plan-2 N06 0.020 +OAV plan-2 N10 0.020 +OAV plan-3 C13 0.020 +OAV plan-3 C14 0.020 +OAV plan-3 C15 0.020 +OAV plan-3 C16 0.020 +OAV plan-3 C17 0.020 +OAV plan-3 C18 0.020 +OAV plan-3 C19 0.020 +OAV plan-3 H19 0.020 +OAV plan-3 H20 0.020 +OAV plan-3 H3 0.020 +OAV plan-3 H4 0.020 +OAV plan-3 O20 0.020 +OAV plan-4 C11 0.020 +OAV plan-4 C13 0.020 +OAV plan-4 N03 0.020 +OAV plan-4 O12 0.020 +OAV plan-5 C02 0.020 +OAV plan-5 C04 0.020 +OAV plan-5 C11 0.020 +OAV plan-5 N03 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +OAV ring-1 C25 YES +OAV ring-1 C21 YES +OAV ring-1 C22 YES +OAV ring-1 C23 YES +OAV ring-1 C24 YES +OAV ring-1 C26 YES +OAV ring-2 C07 YES +OAV ring-2 C08 YES +OAV ring-2 C09 YES +OAV ring-2 N06 YES +OAV ring-2 N10 YES +OAV ring-3 C14 YES +OAV ring-3 C18 YES +OAV ring-3 C19 YES +OAV ring-3 C15 YES +OAV ring-3 C16 YES +OAV ring-3 C17 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -OAV SMILES ACDLabs 12.01 c3(cc(Oc2ccc(CC(N(CC)CCn1cccn1)=O)cc2)ccc3C#N)C -OAV InChI InChI 1.03 InChI=1S/C23H24N4O2/c1-3-26(13-14-27-12-4-11-25-27)23(28)16-19-5-8-21(9-6-19)29-22-10-7-20(17-24)18(2)15-22/h4-12,15H,3,13-14,16H2,1-2H3 -OAV InChIKey InChI 1.03 ABKHTUJKHPJZLS-UHFFFAOYSA-N -OAV SMILES_CANONICAL CACTVS 3.385 CCN(CCn1cccn1)C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2 -OAV SMILES CACTVS 3.385 CCN(CCn1cccn1)C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2 -OAV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CCN(CCn1cccn1)C(=O)Cc2ccc(cc2)Oc3ccc(c(c3)C)C#N -OAV SMILES "OpenEye OEToolkits" 2.0.7 CCN(CCn1cccn1)C(=O)Cc2ccc(cc2)Oc3ccc(c(c3)C)C#N +OAV SMILES ACDLabs 12.01 "c3(cc(Oc2ccc(CC(N(CC)CCn1cccn1)=O)cc2)ccc3C#N)C" +OAV InChI InChI 1.03 "InChI=1S/C23H24N4O2/c1-3-26(13-14-27-12-4-11-25-27)23(28)16-19-5-8-21(9-6-19)29-22-10-7-20(17-24)18(2)15-22/h4-12,15H,3,13-14,16H2,1-2H3" +OAV InChIKey InChI 1.03 ABKHTUJKHPJZLS-UHFFFAOYSA-N +OAV SMILES_CANONICAL CACTVS 3.385 "CCN(CCn1cccn1)C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2" +OAV SMILES CACTVS 3.385 "CCN(CCn1cccn1)C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2" +OAV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN(CCn1cccn1)C(=O)Cc2ccc(cc2)Oc3ccc(c(c3)C)C#N" +OAV SMILES "OpenEye OEToolkits" 2.0.7 "CCN(CCn1cccn1)C(=O)Cc2ccc(cc2)Oc3ccc(c(c3)C)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -OAV acedrg 243 "dictionary generator" -OAV acedrg_database 11 "data source" -OAV rdkit 2017.03.2 "Chemoinformatics tool" -OAV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OAV acedrg 326 "dictionary generator" +OAV acedrg_database 12 "data source" +OAV rdkit 2023.03.3 "Chemoinformatics tool" +OAV servalcat 0.4.120 'optimization tool' diff --git a/o/ODG.cif b/o/ODG.cif index 32aa89b5a..4d479bcd2 100644 --- a/o/ODG.cif +++ b/o/ODG.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,126 +7,180 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ODG ODG 6-{4-[(4-cyclopropylphenyl)acetyl]piperazin-1-yl}pyridazine-3-carbonitrile NON-POLYMER 47 26 . -# +ODG ODG "6-{4-[(4-cyclopropylphenyl)acetyl]piperazin-1-yl}pyridazine-3-carbonitrile" NON-POLYMER 47 26 . + data_comp_ODG -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ODG C17 C CR6 0 -35.244 -6.267 -17.401 -ODG C20 C CR16 0 -34.487 -7.412 -17.617 -ODG C21 C CR16 0 -34.178 -8.220 -16.533 -ODG C22 C CH1 0 -31.886 -13.774 -5.403 -ODG C24 C CH2 0 -32.365 -15.150 -5.068 -ODG C26 C CR16 0 -31.783 -13.987 -7.915 -ODG C01 C CH2 0 -35.160 -10.670 -13.123 -ODG C02 C CH2 0 -35.444 -9.194 -13.323 -ODG C04 C CR6 0 -31.969 -13.204 -6.779 -ODG C05 C CR16 0 -32.238 -11.852 -6.966 -ODG C06 C CR16 0 -32.318 -11.303 -8.235 -ODG C07 C CR6 0 -32.132 -12.089 -9.366 -ODG C08 C CH2 0 -32.219 -11.494 -10.746 -ODG C09 C C 0 -33.626 -11.462 -11.332 -ODG C11 C CH2 0 -32.804 -10.288 -13.419 -ODG C12 C CH2 0 -33.049 -8.805 -13.616 -ODG C14 C CR6 0 -34.654 -7.834 -15.251 -ODG C18 C CSP 0 -35.596 -5.386 -18.497 -ODG C23 C CH2 0 -30.926 -14.858 -5.033 -ODG C25 C CR16 0 -31.863 -13.442 -9.185 -ODG N10 N NR6 0 -33.828 -10.858 -12.535 -ODG N13 N NR6 0 -34.397 -8.570 -14.128 -ODG N15 N NRD6 0 -35.382 -6.717 -15.092 -ODG N16 N NRD6 0 -35.681 -5.926 -16.172 -ODG N19 N NSP 0 -35.856 -4.713 -19.391 -ODG O24 O O 0 -34.552 -11.970 -10.695 -ODG H1 H H 0 -34.186 -7.641 -18.484 -ODG H2 H H 0 -33.665 -9.005 -16.653 -ODG H3 H H 0 -32.037 -13.118 -4.695 -ODG H4 H H 0 -32.826 -15.273 -4.224 -ODG H5 H H 0 -32.702 -15.700 -5.793 -ODG H6 H H 0 -31.598 -14.915 -7.816 -ODG H7 H H 0 -35.849 -11.056 -12.548 -ODG H8 H H 0 -35.198 -11.126 -13.988 -ODG H9 H H 0 -36.312 -9.085 -13.769 -ODG H10 H H 0 -35.491 -8.749 -12.450 -ODG H11 H H 0 -32.368 -11.295 -6.206 -ODG H12 H H 0 -32.502 -10.384 -8.332 -ODG H13 H H 0 -31.643 -12.008 -11.342 -ODG H14 H H 0 -31.873 -10.584 -10.712 -ODG H15 H H 0 -31.913 -10.422 -13.049 -ODG H16 H H 0 -32.841 -10.738 -14.286 -ODG H17 H H 0 -32.389 -8.445 -14.247 -ODG H18 H H 0 -32.941 -8.338 -12.760 -ODG H19 H H 0 -30.493 -14.800 -4.167 -ODG H20 H H 0 -30.368 -15.226 -5.736 -ODG H21 H H 0 -31.733 -13.995 -9.937 +ODG C17 C1 C CR6 0 -35.769 -7.732 -17.973 +ODG C20 C2 C CR16 0 -34.415 -8.018 -17.862 +ODG C21 C3 C CR16 0 -33.888 -8.226 -16.603 +ODG C22 C4 C CH1 0 -31.792 -14.491 -5.819 +ODG C24 C5 C CH2 0 -32.949 -15.429 -5.579 +ODG C26 C6 C CR16 0 -32.026 -13.842 -8.286 +ODG C01 C7 C CH2 0 -34.965 -9.879 -12.316 +ODG C02 C8 C CH2 0 -35.315 -8.594 -13.051 +ODG C04 C9 C CR6 0 -31.829 -13.510 -6.948 +ODG C05 C10 C CR16 0 -31.654 -12.163 -6.651 +ODG C06 C11 C CR16 0 -31.675 -11.199 -7.640 +ODG C07 C12 C CR6 0 -31.874 -11.532 -8.971 +ODG C08 C13 C CH2 0 -31.891 -10.487 -10.058 +ODG C09 C14 C C 0 -33.293 -10.090 -10.518 +ODG C11 C15 C CH2 0 -32.629 -9.613 -12.955 +ODG C12 C16 C CH2 0 -32.973 -8.319 -13.673 +ODG C14 C17 C CR6 0 -34.766 -8.166 -15.479 +ODG C18 C18 C CSP 0 -36.376 -7.497 -19.272 +ODG C23 C19 C CH2 0 -31.622 -15.987 -5.917 +ODG C25 C20 C CR16 0 -32.047 -12.874 -9.270 +ODG N10 N1 N NH0 0 -33.566 -9.855 -11.834 +ODG N13 N2 N NH0 0 -34.365 -8.340 -14.145 +ODG N15 N3 N N20 0 -36.063 -7.863 -15.676 +ODG N16 N4 N N20 0 -36.558 -7.663 -16.903 +ODG N19 N5 N NSP 0 -36.853 -7.313 -20.294 +ODG O24 O1 O O 0 -34.148 -9.927 -9.644 +ODG H1 H1 H H 0 -33.862 -8.066 -18.624 +ODG H2 H2 H H 0 -32.974 -8.431 -16.514 +ODG H3 H3 H H 0 -31.413 -14.112 -4.999 +ODG H4 H4 H H 0 -33.637 -15.496 -6.263 +ODG H5 H5 H H 0 -33.268 -15.532 -4.665 +ODG H6 H6 H H 0 -32.151 -14.750 -8.529 +ODG H7 H7 H H 0 -35.089 -10.636 -12.918 +ODG H8 H8 H H 0 -35.579 -9.992 -11.571 +ODG H9 H9 H H 0 -36.228 -8.669 -13.401 +ODG H10 H10 H H 0 -35.297 -7.840 -12.418 +ODG H11 H11 H H 0 -31.517 -11.900 -5.749 +ODG H12 H12 H H 0 -31.552 -10.293 -7.405 +ODG H13 H13 H H 0 -31.428 -9.686 -9.739 +ODG H14 H14 H H 0 -31.384 -10.837 -10.816 +ODG H15 H15 H H 0 -31.719 -9.551 -12.630 +ODG H16 H16 H H 0 -32.671 -10.355 -13.586 +ODG H17 H17 H H 0 -32.849 -7.563 -13.055 +ODG H18 H18 H H 0 -32.353 -8.192 -14.421 +ODG H19 H19 H H 0 -31.123 -16.433 -5.210 +ODG H20 H20 H H 0 -31.503 -16.374 -6.801 +ODG H21 H21 H H 0 -32.182 -13.131 -10.168 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ODG C17 C[6a](C[6a]C[6a]H)(N[6a]N[6a])(CN){1|C<3>,1|H<1>} +ODG C20 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|N<2>,1|N<3>} +ODG C21 C[6a](C[6a]N[6a]N[6])(C[6a]C[6a]H)(H){1|C<2>,1|N<2>,2|C<4>} +ODG C22 C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(H){2|C<3>,2|H<1>} +ODG C24 C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>} +ODG C26 C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|C<3>,2|H<1>,3|C<4>} +ODG C01 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +ODG C02 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>} +ODG C04 C[6a](C[6a]C[6a]H)2(C[3]C[3]2H){1|C<3>,6|H<1>} +ODG C05 C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|C<3>,2|H<1>,3|C<4>} +ODG C06 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +ODG C07 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +ODG C08 C(C[6a]C[6a]2)(CN[6]O)(H)2 +ODG C09 C(N[6]C[6]2)(CC[6a]HH)(O) +ODG C11 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +ODG C12 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>} +ODG C14 C[6a](C[6a]C[6a]H)(N[6a]N[6a])(N[6]C[6]2){1|C<3>,2|C<4>,5|H<1>} +ODG C18 C(C[6a]C[6a]N[6a])(N) +ODG C23 C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>} +ODG C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +ODG N10 N[6](C[6]C[6]HH)2(CCO){1|N<3>,4|H<1>} +ODG N13 N[6](C[6a]C[6a]N[6a])(C[6]C[6]HH)2{1|C<3>,1|N<2>,1|N<3>,5|H<1>} +ODG N15 N[6a](C[6a]C[6a]N[6])(N[6a]C[6a]){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +ODG N16 N[6a](C[6a]C[6a]C)(N[6a]C[6a]){1|C<3>,1|H<1>,1|N<3>} +ODG N19 N(CC[6a]) +ODG O24 O(CN[6]C) +ODG H1 H(C[6a]C[6a]2) +ODG H2 H(C[6a]C[6a]2) +ODG H3 H(C[3]C[6a]C[3]2) +ODG H4 H(C[3]C[3]2H) +ODG H5 H(C[3]C[3]2H) +ODG H6 H(C[6a]C[6a]2) +ODG H7 H(C[6]C[6]N[6]H) +ODG H8 H(C[6]C[6]N[6]H) +ODG H9 H(C[6]C[6]N[6]H) +ODG H10 H(C[6]C[6]N[6]H) +ODG H11 H(C[6a]C[6a]2) +ODG H12 H(C[6a]C[6a]2) +ODG H13 H(CC[6a]CH) +ODG H14 H(CC[6a]CH) +ODG H15 H(C[6]C[6]N[6]H) +ODG H16 H(C[6]C[6]N[6]H) +ODG H17 H(C[6]C[6]N[6]H) +ODG H18 H(C[6]C[6]N[6]H) +ODG H19 H(C[3]C[3]2H) +ODG H20 H(C[3]C[3]2H) +ODG H21 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ODG C18 N19 TRIPLE n 1.149 0.0200 1.149 0.0200 -ODG C17 C18 SINGLE n 1.449 0.0100 1.449 0.0100 -ODG C17 C20 DOUBLE y 1.386 0.0100 1.386 0.0100 -ODG C17 N16 SINGLE y 1.335 0.0167 1.335 0.0167 -ODG C20 C21 SINGLE y 1.385 0.0105 1.385 0.0105 -ODG N15 N16 DOUBLE y 1.350 0.0200 1.350 0.0200 -ODG C21 C14 DOUBLE y 1.419 0.0100 1.419 0.0100 -ODG C14 N15 SINGLE y 1.339 0.0100 1.339 0.0100 -ODG C14 N13 SINGLE n 1.364 0.0160 1.364 0.0160 -ODG C12 N13 SINGLE n 1.458 0.0100 1.458 0.0100 -ODG C02 N13 SINGLE n 1.458 0.0100 1.458 0.0100 -ODG C11 C12 SINGLE n 1.514 0.0100 1.514 0.0100 -ODG C01 C02 SINGLE n 1.514 0.0100 1.514 0.0100 -ODG C11 N10 SINGLE n 1.462 0.0100 1.462 0.0100 -ODG C01 N10 SINGLE n 1.462 0.0100 1.462 0.0100 -ODG C09 N10 SINGLE n 1.351 0.0100 1.351 0.0100 -ODG C08 C09 SINGLE n 1.520 0.0100 1.520 0.0100 -ODG C09 O24 DOUBLE n 1.231 0.0100 1.231 0.0100 -ODG C07 C08 SINGLE n 1.504 0.0100 1.504 0.0100 -ODG C07 C25 SINGLE y 1.387 0.0100 1.387 0.0100 -ODG C26 C25 DOUBLE y 1.381 0.0100 1.381 0.0100 -ODG C06 C07 DOUBLE y 1.387 0.0100 1.387 0.0100 -ODG C26 C04 SINGLE y 1.388 0.0104 1.388 0.0104 -ODG C05 C06 SINGLE y 1.381 0.0100 1.381 0.0100 -ODG C04 C05 DOUBLE y 1.388 0.0104 1.388 0.0104 -ODG C22 C04 SINGLE n 1.491 0.0100 1.491 0.0100 -ODG C22 C23 SINGLE n 1.494 0.0189 1.494 0.0189 -ODG C22 C24 SINGLE n 1.494 0.0189 1.494 0.0189 -ODG C24 C23 SINGLE n 1.469 0.0119 1.469 0.0119 -ODG C20 H1 SINGLE n 1.082 0.0130 0.946 0.0200 -ODG C21 H2 SINGLE n 1.082 0.0130 0.945 0.0127 -ODG C22 H3 SINGLE n 1.089 0.0100 0.977 0.0200 -ODG C24 H4 SINGLE n 1.089 0.0100 0.970 0.0100 -ODG C24 H5 SINGLE n 1.089 0.0100 0.970 0.0100 -ODG C26 H6 SINGLE n 1.082 0.0130 0.951 0.0100 -ODG C01 H7 SINGLE n 1.089 0.0100 0.978 0.0161 -ODG C01 H8 SINGLE n 1.089 0.0100 0.978 0.0161 -ODG C02 H9 SINGLE n 1.089 0.0100 0.981 0.0152 -ODG C02 H10 SINGLE n 1.089 0.0100 0.981 0.0152 -ODG C05 H11 SINGLE n 1.082 0.0130 0.951 0.0100 -ODG C06 H12 SINGLE n 1.082 0.0130 0.942 0.0167 -ODG C08 H13 SINGLE n 1.089 0.0100 0.975 0.0100 -ODG C08 H14 SINGLE n 1.089 0.0100 0.975 0.0100 -ODG C11 H15 SINGLE n 1.089 0.0100 0.978 0.0161 -ODG C11 H16 SINGLE n 1.089 0.0100 0.978 0.0161 -ODG C12 H17 SINGLE n 1.089 0.0100 0.981 0.0152 -ODG C12 H18 SINGLE n 1.089 0.0100 0.981 0.0152 -ODG C23 H19 SINGLE n 1.089 0.0100 0.970 0.0100 -ODG C23 H20 SINGLE n 1.089 0.0100 0.970 0.0100 -ODG C25 H21 SINGLE n 1.082 0.0130 0.942 0.0167 +ODG C18 N19 TRIPLE n 1.143 0.0100 1.143 0.0100 +ODG C17 C18 SINGLE n 1.453 0.0100 1.453 0.0100 +ODG C17 C20 DOUBLE y 1.391 0.0111 1.391 0.0111 +ODG C17 N16 SINGLE y 1.332 0.0100 1.332 0.0100 +ODG C20 C21 SINGLE y 1.382 0.0100 1.382 0.0100 +ODG N15 N16 DOUBLE y 1.335 0.0161 1.335 0.0161 +ODG C21 C14 DOUBLE y 1.420 0.0100 1.420 0.0100 +ODG C14 N15 SINGLE y 1.341 0.0100 1.341 0.0100 +ODG C14 N13 SINGLE n 1.384 0.0100 1.384 0.0100 +ODG C12 N13 SINGLE n 1.457 0.0100 1.457 0.0100 +ODG C02 N13 SINGLE n 1.457 0.0100 1.457 0.0100 +ODG C11 C12 SINGLE n 1.516 0.0100 1.516 0.0100 +ODG C01 C02 SINGLE n 1.516 0.0100 1.516 0.0100 +ODG C11 N10 SINGLE n 1.465 0.0103 1.465 0.0103 +ODG C01 N10 SINGLE n 1.465 0.0103 1.465 0.0103 +ODG C09 N10 SINGLE n 1.345 0.0100 1.345 0.0100 +ODG C08 C09 SINGLE n 1.519 0.0100 1.519 0.0100 +ODG C09 O24 DOUBLE n 1.230 0.0100 1.230 0.0100 +ODG C07 C08 SINGLE n 1.506 0.0100 1.506 0.0100 +ODG C07 C25 SINGLE y 1.387 0.0116 1.387 0.0116 +ODG C26 C25 DOUBLE y 1.381 0.0100 1.381 0.0100 +ODG C06 C07 DOUBLE y 1.387 0.0116 1.387 0.0116 +ODG C26 C04 SINGLE y 1.387 0.0111 1.387 0.0111 +ODG C05 C06 SINGLE y 1.381 0.0100 1.381 0.0100 +ODG C04 C05 DOUBLE y 1.387 0.0111 1.387 0.0111 +ODG C22 C04 SINGLE n 1.488 0.0100 1.488 0.0100 +ODG C22 C23 SINGLE n 1.501 0.0189 1.501 0.0189 +ODG C22 C24 SINGLE n 1.501 0.0189 1.501 0.0189 +ODG C24 C23 SINGLE n 1.479 0.0200 1.479 0.0200 +ODG C20 H1 SINGLE n 1.085 0.0150 0.943 0.0186 +ODG C21 H2 SINGLE n 1.085 0.0150 0.944 0.0200 +ODG C22 H3 SINGLE n 1.092 0.0100 0.978 0.0171 +ODG C24 H4 SINGLE n 1.092 0.0100 0.973 0.0200 +ODG C24 H5 SINGLE n 1.092 0.0100 0.973 0.0200 +ODG C26 H6 SINGLE n 1.085 0.0150 0.949 0.0169 +ODG C01 H7 SINGLE n 1.092 0.0100 0.973 0.0175 +ODG C01 H8 SINGLE n 1.092 0.0100 0.973 0.0175 +ODG C02 H9 SINGLE n 1.092 0.0100 0.983 0.0137 +ODG C02 H10 SINGLE n 1.092 0.0100 0.983 0.0137 +ODG C05 H11 SINGLE n 1.085 0.0150 0.949 0.0169 +ODG C06 H12 SINGLE n 1.085 0.0150 0.944 0.0143 +ODG C08 H13 SINGLE n 1.092 0.0100 0.978 0.0100 +ODG C08 H14 SINGLE n 1.092 0.0100 0.978 0.0100 +ODG C11 H15 SINGLE n 1.092 0.0100 0.973 0.0175 +ODG C11 H16 SINGLE n 1.092 0.0100 0.973 0.0175 +ODG C12 H17 SINGLE n 1.092 0.0100 0.983 0.0137 +ODG C12 H18 SINGLE n 1.092 0.0100 0.983 0.0137 +ODG C23 H19 SINGLE n 1.092 0.0100 0.973 0.0200 +ODG C23 H20 SINGLE n 1.092 0.0100 0.973 0.0200 +ODG C25 H21 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -135,96 +188,97 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ODG C18 C17 C20 121.067 1.50 -ODG C18 C17 N16 117.184 1.50 -ODG C20 C17 N16 121.749 1.50 -ODG C17 C20 C21 119.081 1.50 -ODG C17 C20 H1 120.838 1.50 -ODG C21 C20 H1 120.081 1.50 -ODG C20 C21 C14 118.770 1.50 -ODG C20 C21 H2 120.014 1.50 -ODG C14 C21 H2 121.216 1.50 -ODG C04 C22 C23 122.784 1.68 -ODG C04 C22 C24 122.784 1.68 -ODG C04 C22 H3 114.411 1.50 -ODG C23 C22 C24 58.853 1.50 -ODG C23 C22 H3 114.403 1.50 -ODG C24 C22 H3 114.403 1.50 -ODG C22 C24 C23 60.077 2.22 -ODG C22 C24 H4 117.642 1.50 -ODG C22 C24 H5 117.642 1.50 -ODG C23 C24 H4 118.050 1.50 -ODG C23 C24 H5 118.050 1.50 -ODG H4 C24 H5 114.395 1.72 -ODG C25 C26 C04 121.331 1.50 -ODG C25 C26 H6 119.498 1.50 -ODG C04 C26 H6 119.171 1.50 -ODG C02 C01 N10 110.365 1.50 -ODG C02 C01 H7 109.482 1.50 -ODG C02 C01 H8 109.482 1.50 -ODG N10 C01 H7 109.471 1.50 -ODG N10 C01 H8 109.471 1.50 -ODG H7 C01 H8 108.187 1.50 -ODG N13 C02 C01 110.457 1.50 -ODG N13 C02 H9 109.309 1.50 -ODG N13 C02 H10 109.309 1.50 -ODG C01 C02 H9 109.514 1.50 -ODG C01 C02 H10 109.514 1.50 -ODG H9 C02 H10 108.196 1.50 -ODG C26 C04 C05 117.995 1.50 -ODG C26 C04 C22 121.003 2.38 -ODG C05 C04 C22 121.003 2.38 -ODG C06 C05 C04 121.331 1.50 -ODG C06 C05 H11 119.498 1.50 -ODG C04 C05 H11 119.171 1.50 -ODG C07 C06 C05 120.754 1.50 -ODG C07 C06 H12 119.637 1.50 -ODG C05 C06 H12 119.609 1.50 -ODG C08 C07 C25 121.083 1.50 -ODG C08 C07 C06 121.083 1.50 -ODG C25 C07 C06 117.834 1.50 -ODG C09 C08 C07 113.604 1.50 -ODG C09 C08 H13 108.875 1.50 -ODG C09 C08 H14 108.875 1.50 -ODG C07 C08 H13 108.838 1.50 -ODG C07 C08 H14 108.838 1.50 -ODG H13 C08 H14 107.743 1.50 -ODG N10 C09 C08 117.823 1.50 -ODG N10 C09 O24 122.030 1.50 -ODG C08 C09 O24 120.148 1.50 -ODG C12 C11 N10 110.365 1.50 -ODG C12 C11 H15 109.482 1.50 -ODG C12 C11 H16 109.482 1.50 -ODG N10 C11 H15 109.471 1.50 -ODG N10 C11 H16 109.471 1.50 -ODG H15 C11 H16 108.187 1.50 -ODG N13 C12 C11 110.457 1.50 -ODG N13 C12 H17 109.309 1.50 -ODG N13 C12 H18 109.309 1.50 -ODG C11 C12 H17 109.514 1.50 -ODG C11 C12 H18 109.514 1.50 -ODG H17 C12 H18 108.196 1.50 -ODG C21 C14 N15 121.501 1.50 -ODG C21 C14 N13 121.865 1.50 -ODG N15 C14 N13 116.634 1.50 -ODG N19 C18 C17 177.968 1.50 -ODG C22 C23 C24 60.077 2.22 -ODG C22 C23 H19 117.642 1.50 -ODG C22 C23 H20 117.642 1.50 -ODG C24 C23 H19 118.050 1.50 -ODG C24 C23 H20 118.050 1.50 -ODG H19 C23 H20 114.395 1.72 -ODG C07 C25 C26 120.754 1.50 -ODG C07 C25 H21 119.637 1.50 -ODG C26 C25 H21 119.609 1.50 -ODG C11 N10 C01 112.790 1.50 -ODG C11 N10 C09 123.605 3.00 -ODG C01 N10 C09 123.605 3.00 -ODG C14 N13 C12 123.295 1.63 -ODG C14 N13 C02 123.295 1.63 -ODG C12 N13 C02 113.410 1.54 -ODG N16 N15 C14 119.778 1.50 -ODG C17 N16 N15 119.122 1.50 +ODG C18 C17 C20 120.774 1.50 +ODG C18 C17 N16 117.517 2.55 +ODG C20 C17 N16 121.708 1.50 +ODG C17 C20 C21 118.654 1.50 +ODG C17 C20 H1 121.060 1.50 +ODG C21 C20 H1 120.285 1.50 +ODG C20 C21 C14 118.548 1.50 +ODG C20 C21 H2 120.148 1.50 +ODG C14 C21 H2 121.305 1.50 +ODG C04 C22 C23 122.671 2.42 +ODG C04 C22 C24 122.671 2.42 +ODG C04 C22 H3 114.330 1.54 +ODG C23 C22 C24 58.833 1.50 +ODG C23 C22 H3 114.832 1.50 +ODG C24 C22 H3 114.832 1.50 +ODG C22 C24 C23 60.957 1.50 +ODG C22 C24 H4 117.710 1.50 +ODG C22 C24 H5 117.710 1.50 +ODG C23 C24 H4 117.859 1.50 +ODG C23 C24 H5 117.859 1.50 +ODG H4 C24 H5 114.636 2.40 +ODG C25 C26 C04 120.917 1.50 +ODG C25 C26 H6 119.644 1.50 +ODG C04 C26 H6 119.428 1.50 +ODG C02 C01 N10 110.482 1.50 +ODG C02 C01 H7 109.480 1.50 +ODG C02 C01 H8 109.480 1.50 +ODG N10 C01 H7 109.469 1.50 +ODG N10 C01 H8 109.469 1.50 +ODG H7 C01 H8 108.210 1.50 +ODG N13 C02 C01 110.204 1.50 +ODG N13 C02 H9 109.437 1.50 +ODG N13 C02 H10 109.437 1.50 +ODG C01 C02 H9 109.538 1.50 +ODG C01 C02 H10 109.538 1.50 +ODG H9 C02 H10 108.159 1.50 +ODG C26 C04 C05 117.674 1.50 +ODG C26 C04 C22 121.163 3.00 +ODG C05 C04 C22 121.163 3.00 +ODG C06 C05 C04 120.917 1.50 +ODG C06 C05 H11 119.644 1.50 +ODG C04 C05 H11 119.428 1.50 +ODG C07 C06 C05 121.439 1.50 +ODG C07 C06 H12 119.214 1.50 +ODG C05 C06 H12 119.346 1.50 +ODG C08 C07 C25 121.184 1.50 +ODG C08 C07 C06 121.184 1.50 +ODG C25 C07 C06 117.632 1.50 +ODG C09 C08 C07 113.604 1.50 +ODG C09 C08 H13 108.899 1.50 +ODG C09 C08 H14 108.899 1.50 +ODG C07 C08 H13 108.895 1.50 +ODG C07 C08 H14 108.895 1.50 +ODG H13 C08 H14 107.789 1.50 +ODG N10 C09 C08 117.746 1.50 +ODG N10 C09 O24 121.974 1.57 +ODG C08 C09 O24 120.280 1.50 +ODG C12 C11 N10 110.482 1.50 +ODG C12 C11 H15 109.480 1.50 +ODG C12 C11 H16 109.480 1.50 +ODG N10 C11 H15 109.469 1.50 +ODG N10 C11 H16 109.469 1.50 +ODG H15 C11 H16 108.210 1.50 +ODG N13 C12 C11 110.204 1.50 +ODG N13 C12 H17 109.437 1.50 +ODG N13 C12 H18 109.437 1.50 +ODG C11 C12 H17 109.538 1.50 +ODG C11 C12 H18 109.538 1.50 +ODG H17 C12 H18 108.159 1.50 +ODG C21 C14 N15 121.641 1.50 +ODG C21 C14 N13 121.766 1.50 +ODG N15 C14 N13 116.593 1.75 +ODG N19 C18 C17 180.000 3.00 +ODG C22 C23 C24 60.957 1.50 +ODG C22 C23 H19 117.710 1.50 +ODG C22 C23 H20 117.710 1.50 +ODG C24 C23 H19 117.859 1.50 +ODG C24 C23 H20 117.859 1.50 +ODG H19 C23 H20 114.636 2.40 +ODG C07 C25 C26 121.439 1.50 +ODG C07 C25 H21 119.214 1.50 +ODG C26 C25 H21 119.346 1.50 +ODG C11 N10 C01 112.969 1.50 +ODG C11 N10 C09 123.515 3.00 +ODG C01 N10 C09 123.515 3.00 +ODG C14 N13 C12 122.108 1.50 +ODG C14 N13 C02 122.108 1.50 +ODG C12 N13 C02 115.785 2.91 +ODG N16 N15 C14 119.767 1.50 +ODG C17 N16 N15 119.682 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -235,32 +289,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ODG const_23 C18 C17 C20 C21 180.000 10.0 2 -ODG const_36 C20 C17 N16 N15 0.000 10.0 2 -ODG sp2_sp2_2 C21 C14 N13 C02 0.000 5.0 2 -ODG const_10 C05 C06 C07 C08 180.000 10.0 2 -ODG sp2_sp3_34 C06 C07 C08 H13 -30.000 10.0 6 -ODG const_sp2_sp2_7 C08 C07 C25 C26 180.000 5.0 2 -ODG sp2_sp3_31 C25 C07 C08 H13 150.000 10.0 6 -ODG sp2_sp2_7 O24 C09 N10 C11 0.000 5.0 2 -ODG sp3_sp3_10 N10 C11 C12 N13 -60.000 10.0 3 -ODG sp2_sp3_16 C09 N10 C11 C12 180.000 10.0 6 -ODG sp2_sp3_10 C14 N13 C12 C11 180.000 10.0 6 -ODG sp2_sp2_3 N15 C14 N13 C12 0.000 5.0 2 -ODG const_33 C21 C14 N15 N16 0.000 10.0 2 -ODG const_25 C17 C20 C21 C14 0.000 10.0 2 -ODG const_35 C14 N15 N16 C17 0.000 10.0 2 -ODG const_29 N15 C14 C21 C20 0.000 10.0 2 -ODG sp3_sp3_19 C04 C22 C23 C24 60.000 10.0 3 -ODG sp3_sp3_43 H3 C22 C24 C23 -60.000 10.0 3 -ODG sp2_sp3_40 C05 C04 C22 C24 -30.000 10.0 6 -ODG const_sp2_sp2_1 C07 C25 C26 C04 0.000 5.0 2 -ODG const_40 C22 C04 C26 C25 180.000 10.0 2 -ODG sp2_sp3_24 C09 N10 C01 H8 60.000 10.0 6 -ODG sp3_sp3_1 N10 C01 C02 N13 60.000 10.0 3 -ODG sp2_sp3_4 C14 N13 C02 C01 180.000 10.0 6 -ODG const_17 C26 C04 C05 C06 0.000 10.0 2 -ODG const_13 C04 C05 C06 C07 0.000 10.0 2 +ODG const_0 C18 C17 C20 C21 180.000 0.0 1 +ODG const_1 C18 C17 N16 N15 180.000 0.0 1 +ODG const_2 C05 C06 C07 C08 180.000 0.0 1 +ODG sp2_sp3_1 C25 C07 C08 C09 -90.000 20.0 6 +ODG const_3 C08 C07 C25 C26 180.000 0.0 1 +ODG sp2_sp3_2 O24 C09 C08 C07 -60.000 20.0 6 +ODG sp2_sp2_1 C08 C09 N10 C11 180.000 5.0 2 +ODG sp3_sp3_1 N10 C11 C12 N13 -60.000 10.0 3 +ODG sp2_sp3_3 C09 N10 C11 C12 180.000 20.0 6 +ODG sp2_sp3_4 C14 N13 C12 C11 180.000 20.0 6 +ODG sp2_sp2_2 C21 C14 N13 C12 180.000 5.0 2 +ODG const_4 C21 C14 N15 N16 0.000 0.0 1 +ODG const_5 C17 C20 C21 C14 0.000 0.0 1 +ODG const_6 C14 N15 N16 C17 0.000 0.0 1 +ODG const_7 N15 C14 C21 C20 0.000 0.0 1 +ODG sp3_sp3_2 C04 C22 C23 C24 60.000 10.0 3 +ODG sp3_sp3_3 C04 C22 C24 H4 180.000 10.0 3 +ODG sp2_sp3_5 C26 C04 C22 C23 -90.000 20.0 6 +ODG const_8 C07 C25 C26 C04 0.000 0.0 1 +ODG const_9 C05 C04 C26 C25 0.000 0.0 1 +ODG sp2_sp3_6 C09 N10 C01 C02 180.000 20.0 6 +ODG sp3_sp3_4 N10 C01 C02 N13 60.000 10.0 3 +ODG sp2_sp3_7 C14 N13 C02 C01 180.000 20.0 6 +ODG const_10 C26 C04 C05 C06 0.000 0.0 1 +ODG const_11 C04 C05 C06 C07 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -269,65 +323,95 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -ODG chir_1 C22 C04 C23 C24 both +ODG chir_1 C22 C04 C23 C24 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ODG plan-1 C14 0.020 -ODG plan-1 C17 0.020 -ODG plan-1 C18 0.020 -ODG plan-1 C20 0.020 -ODG plan-1 C21 0.020 -ODG plan-1 H1 0.020 -ODG plan-1 H2 0.020 -ODG plan-1 N13 0.020 -ODG plan-1 N15 0.020 -ODG plan-1 N16 0.020 -ODG plan-2 C04 0.020 -ODG plan-2 C05 0.020 -ODG plan-2 C06 0.020 -ODG plan-2 C07 0.020 -ODG plan-2 C08 0.020 -ODG plan-2 C22 0.020 -ODG plan-2 C25 0.020 -ODG plan-2 C26 0.020 -ODG plan-2 H11 0.020 -ODG plan-2 H12 0.020 -ODG plan-2 H21 0.020 -ODG plan-2 H6 0.020 -ODG plan-3 C08 0.020 -ODG plan-3 C09 0.020 -ODG plan-3 N10 0.020 -ODG plan-3 O24 0.020 -ODG plan-4 C01 0.020 -ODG plan-4 C09 0.020 -ODG plan-4 C11 0.020 -ODG plan-4 N10 0.020 -ODG plan-5 C02 0.020 -ODG plan-5 C12 0.020 -ODG plan-5 C14 0.020 -ODG plan-5 N13 0.020 +ODG plan-1 C14 0.020 +ODG plan-1 C17 0.020 +ODG plan-1 C18 0.020 +ODG plan-1 C20 0.020 +ODG plan-1 C21 0.020 +ODG plan-1 H1 0.020 +ODG plan-1 H2 0.020 +ODG plan-1 N13 0.020 +ODG plan-1 N15 0.020 +ODG plan-1 N16 0.020 +ODG plan-2 C04 0.020 +ODG plan-2 C05 0.020 +ODG plan-2 C06 0.020 +ODG plan-2 C07 0.020 +ODG plan-2 C08 0.020 +ODG plan-2 C22 0.020 +ODG plan-2 C25 0.020 +ODG plan-2 C26 0.020 +ODG plan-2 H11 0.020 +ODG plan-2 H12 0.020 +ODG plan-2 H21 0.020 +ODG plan-2 H6 0.020 +ODG plan-3 C08 0.020 +ODG plan-3 C09 0.020 +ODG plan-3 N10 0.020 +ODG plan-3 O24 0.020 +ODG plan-4 C01 0.020 +ODG plan-4 C09 0.020 +ODG plan-4 C11 0.020 +ODG plan-4 N10 0.020 +ODG plan-5 C02 0.020 +ODG plan-5 C12 0.020 +ODG plan-5 C14 0.020 +ODG plan-5 N13 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ODG ring-1 C17 YES +ODG ring-1 C20 YES +ODG ring-1 C21 YES +ODG ring-1 C14 YES +ODG ring-1 N15 YES +ODG ring-1 N16 YES +ODG ring-2 C26 YES +ODG ring-2 C04 YES +ODG ring-2 C05 YES +ODG ring-2 C06 YES +ODG ring-2 C07 YES +ODG ring-2 C25 YES +ODG ring-3 C01 NO +ODG ring-3 C02 NO +ODG ring-3 C11 NO +ODG ring-3 C12 NO +ODG ring-3 N10 NO +ODG ring-3 N13 NO +ODG ring-4 C22 NO +ODG ring-4 C24 NO +ODG ring-4 C23 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -ODG SMILES ACDLabs 12.01 c4(ccc(N3CCN(C(Cc2ccc(C1CC1)cc2)=O)CC3)nn4)C#N -ODG InChI InChI 1.03 InChI=1S/C20H21N5O/c21-14-18-7-8-19(23-22-18)24-9-11-25(12-10-24)20(26)13-15-1-3-16(4-2-15)17-5-6-17/h1-4,7-8,17H,5-6,9-13H2 -ODG InChIKey InChI 1.03 CXSADKGUEBUMLH-UHFFFAOYSA-N -ODG SMILES_CANONICAL CACTVS 3.385 O=C(Cc1ccc(cc1)C2CC2)N3CCN(CC3)c4ccc(nn4)C#N -ODG SMILES CACTVS 3.385 O=C(Cc1ccc(cc1)C2CC2)N3CCN(CC3)c4ccc(nn4)C#N -ODG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(ccc1CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)C4CC4 -ODG SMILES "OpenEye OEToolkits" 2.0.7 c1cc(ccc1CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)C4CC4 +ODG SMILES ACDLabs 12.01 "c4(ccc(N3CCN(C(Cc2ccc(C1CC1)cc2)=O)CC3)nn4)C#N" +ODG InChI InChI 1.03 "InChI=1S/C20H21N5O/c21-14-18-7-8-19(23-22-18)24-9-11-25(12-10-24)20(26)13-15-1-3-16(4-2-15)17-5-6-17/h1-4,7-8,17H,5-6,9-13H2" +ODG InChIKey InChI 1.03 CXSADKGUEBUMLH-UHFFFAOYSA-N +ODG SMILES_CANONICAL CACTVS 3.385 "O=C(Cc1ccc(cc1)C2CC2)N3CCN(CC3)c4ccc(nn4)C#N" +ODG SMILES CACTVS 3.385 "O=C(Cc1ccc(cc1)C2CC2)N3CCN(CC3)c4ccc(nn4)C#N" +ODG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)C4CC4" +ODG SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)C4CC4" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ODG acedrg 243 "dictionary generator" -ODG acedrg_database 11 "data source" -ODG rdkit 2017.03.2 "Chemoinformatics tool" -ODG refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ODG acedrg 326 "dictionary generator" +ODG acedrg_database 12 "data source" +ODG rdkit 2023.03.3 "Chemoinformatics tool" +ODG servalcat 0.4.120 'optimization tool' diff --git a/o/OFD.cif b/o/OFD.cif index 2966400c2..acc17e199 100644 --- a/o/OFD.cif +++ b/o/OFD.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,132 +7,189 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -OFD OFD "[2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-cyanophenyl]acetic acid" NON-POLYMER 50 33 . -# +OFD OFD "[2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-cyanophenyl]acetic acid" NON-POLYMER 50 33 . + data_comp_OFD -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OFD O1 O O 0 21.984 91.930 217.004 -OFD C1 C CR6 0 19.094 92.808 215.124 -OFD O2 O O 0 26.530 86.893 212.632 -OFD C2 C CR56 0 20.900 93.235 213.805 -OFD C3 C CR56 0 21.816 92.803 214.792 -OFD C4 C CR6 0 21.309 92.338 216.045 -OFD C5 C CR5 0 23.128 92.958 214.229 -OFD C6 C CR15 0 22.947 93.460 212.970 -OFD C7 C CH2 0 24.418 92.624 214.921 -OFD C8 C CR6 0 24.941 91.238 214.629 -OFD C9 C CR16 0 25.848 91.020 213.601 -OFD C10 C CR16 0 26.332 89.748 213.330 -OFD C11 C CR6 0 25.917 88.659 214.086 -OFD C12 C CR16 0 25.008 88.871 215.116 -OFD O3 O O 0 29.623 86.917 217.094 -OFD C13 C CR16 0 24.530 90.147 215.381 -OFD C14 C C 0 26.443 87.291 213.789 -OFD C15 C CR6 0 26.768 85.124 214.968 -OFD C16 C CR6 0 27.926 84.420 215.320 -OFD C17 C CR16 0 27.848 83.026 215.420 -OFD C18 C CR16 0 26.676 82.351 215.180 -OFD C19 C CR6 0 25.532 83.057 214.830 -OFD C20 C CR16 0 25.569 84.446 214.722 -OFD C21 C CSP 0 24.298 82.358 214.576 -OFD C22 C CH2 0 29.241 85.104 215.597 -OFD C23 C C 0 29.336 85.710 216.994 -OFD N1 N NR6 0 19.914 92.370 216.141 -OFD N2 N NRD6 0 19.548 93.247 213.945 -OFD N3 N NR5 0 21.612 93.628 212.710 -OFD N4 N NH2 0 17.775 92.781 215.360 -OFD N5 N NH1 0 26.809 86.542 214.857 -OFD N6 N NSP 0 23.335 81.769 214.361 -OFD O4 O OC -1 29.122 84.969 217.969 -OFD H1 H H 0 23.641 93.664 212.361 -OFD H2 H H 0 24.290 92.712 215.887 -OFD H3 H H 0 25.097 93.275 214.648 -OFD H4 H H 0 26.140 91.749 213.079 -OFD H5 H H 0 26.946 89.624 212.628 -OFD H6 H H 0 24.716 88.146 215.640 -OFD H7 H H 0 23.915 90.275 216.084 -OFD H8 H H 0 28.620 82.539 215.658 -OFD H9 H H 0 26.652 81.413 215.254 -OFD H10 H H 0 24.802 84.928 214.485 -OFD H11 H H 0 29.378 85.810 214.938 -OFD H12 H H 0 29.965 84.460 215.488 -OFD H13 H H 0 19.541 92.089 216.905 -OFD H14 H H 0 21.271 93.939 211.958 -OFD H15 H H 0 17.224 92.520 214.730 -OFD H16 H H 0 17.466 93.024 216.144 -OFD H17 H H 0 27.104 86.969 215.564 +OFD O1 O1 O O 0 4.283 -1.452 1.119 +OFD C1 C1 C CR6 0 6.482 1.323 0.996 +OFD O2 O2 O O 0 -2.848 1.119 -1.858 +OFD C2 C2 C CR56 0 5.588 1.129 -1.075 +OFD C3 C3 C CR56 0 4.806 0.006 -0.718 +OFD C4 C4 C CR6 0 4.894 -0.485 0.638 +OFD C5 C5 C CR5 0 4.080 -0.375 -1.897 +OFD C6 C6 C CR15 0 4.439 0.506 -2.875 +OFD C7 C7 C CH2 0 3.099 -1.503 -2.052 +OFD C8 C8 C CR6 0 1.673 -1.069 -1.790 +OFD C9 C9 C CR16 0 0.959 -0.356 -2.741 +OFD C10 C10 C CR16 0 -0.339 0.060 -2.502 +OFD C11 C11 C CR6 0 -0.986 -0.252 -1.309 +OFD C12 C12 C CR16 0 -0.256 -0.939 -0.343 +OFD O3 O3 O O 0 -5.157 -3.063 3.522 +OFD C13 C13 C CR16 0 1.044 -1.349 -0.587 +OFD C14 C14 C C 0 -2.394 0.255 -1.113 +OFD C15 C15 C CR6 0 -4.309 0.237 0.622 +OFD C16 C16 C CR6 0 -5.184 -0.620 1.319 +OFD C17 C17 C CR16 0 -6.265 -0.056 1.998 +OFD C18 C18 C CR16 0 -6.468 1.298 2.047 +OFD C19 C19 C CR6 0 -5.582 2.139 1.397 +OFD C20 C20 C CR16 0 -4.498 1.618 0.706 +OFD C21 C21 C CSP 0 -5.777 3.566 1.438 +OFD C22 C22 C CH2 0 -5.085 -2.131 1.330 +OFD C23 C23 C C 0 -4.420 -2.690 2.583 +OFD N1 N1 N NH1 0 5.759 0.240 1.424 +OFD N2 N2 N N20 0 6.421 1.794 -0.249 +OFD N3 N3 N NH1 0 5.349 1.412 -2.387 +OFD N4 N4 N NH2 0 7.286 1.921 1.895 +OFD N5 N5 N NH1 0 -3.131 -0.265 -0.085 +OFD N6 N6 N NSP 0 -5.932 4.698 1.471 +OFD O4 O4 O OC -1 -3.172 -2.748 2.612 +OFD H1 H1 H H 0 4.113 0.495 -3.761 +OFD H2 H2 H H 0 3.337 -2.218 -1.435 +OFD H3 H3 H H 0 3.163 -1.857 -2.956 +OFD H4 H4 H H 0 1.367 -0.150 -3.567 +OFD H5 H5 H H 0 -0.798 0.530 -3.176 +OFD H6 H6 H H 0 -0.652 -1.152 0.482 +OFD H7 H7 H H 0 1.510 -1.830 0.078 +OFD H8 H8 H H 0 -6.872 -0.628 2.440 +OFD H9 H9 H H 0 -7.204 1.649 2.520 +OFD H10 H10 H H 0 -3.903 2.194 0.267 +OFD H11 H11 H H 0 -4.584 -2.430 0.549 +OFD H12 H12 H H 0 -5.982 -2.509 1.262 +OFD H13 H13 H H 0 5.840 -0.023 2.246 +OFD H14 H14 H H 0 5.712 2.059 -2.834 +OFD H15 H15 H H 0 7.763 2.617 1.653 +OFD H16 H16 H H 0 7.341 1.627 2.721 +OFD H17 H17 H H 0 -2.864 -1.034 0.200 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OFD O1 O(C[6a]C[5a,6a]N[6a]) +OFD C1 C[6a](N[6a]C[5a,6a])(N[6a]C[6a]H)(NHH){1|C<3>,1|N<3>,1|O<1>} +OFD O2 O(CC[6a]N) +OFD C2 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<4>,1|H<1>,1|O<1>,2|N<3>} +OFD C3 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]O){1|C<3>,3|H<1>} +OFD C4 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|N<2>,2|N<3>} +OFD C5 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH){1|H<1>,1|N<2>,1|N<3>,1|O<1>} +OFD C6 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>} +OFD C7 C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2 +OFD C8 C[6a](C[6a]C[6a]H)2(CC[5a]HH){1|C<3>,2|H<1>} +OFD C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +OFD C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +OFD C11 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +OFD C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +OFD O3 O(CCO) +OFD C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +OFD C14 C(C[6a]C[6a]2)(NC[6a]H)(O) +OFD C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCH){1|C<2>,1|C<3>,1|H<1>} +OFD C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CCHH){1|C<3>,2|H<1>} +OFD C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|N<3>} +OFD C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +OFD C19 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|H<1>,1|N<3>} +OFD C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +OFD C21 C(C[6a]C[6a]2)(N) +OFD C22 C(C[6a]C[6a]2)(COO)(H)2 +OFD C23 C(CC[6a]HH)(O)2 +OFD N1 N[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]N)(H){2|C<3>} +OFD N2 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){2|H<1>,3|C<3>} +OFD N3 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>} +OFD N4 N(C[6a]N[6a]2)(H)2 +OFD N5 N(C[6a]C[6a]2)(CC[6a]O)(H) +OFD N6 N(CC[6a]) +OFD O4 O(CCO) +OFD H1 H(C[5a]C[5a]N[5a]) +OFD H2 H(CC[5a]C[6a]H) +OFD H3 H(CC[5a]C[6a]H) +OFD H4 H(C[6a]C[6a]2) +OFD H5 H(C[6a]C[6a]2) +OFD H6 H(C[6a]C[6a]2) +OFD H7 H(C[6a]C[6a]2) +OFD H8 H(C[6a]C[6a]2) +OFD H9 H(C[6a]C[6a]2) +OFD H10 H(C[6a]C[6a]2) +OFD H11 H(CC[6a]CH) +OFD H12 H(CC[6a]CH) +OFD H13 H(N[6a]C[6a]2) +OFD H14 H(N[5a]C[5a,6a]C[5a]) +OFD H15 H(NC[6a]H) +OFD H16 H(NC[6a]H) +OFD H17 H(NC[6a]C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OFD C1 N4 SINGLE n 1.340 0.0101 1.340 0.0101 -OFD C1 N2 DOUBLE y 1.332 0.0108 1.332 0.0108 -OFD C2 N2 SINGLE y 1.355 0.0100 1.355 0.0100 -OFD C1 N1 SINGLE y 1.374 0.0100 1.374 0.0100 -OFD C2 N3 SINGLE y 1.363 0.0100 1.363 0.0100 -OFD C6 N3 SINGLE y 1.369 0.0100 1.369 0.0100 -OFD C2 C3 DOUBLE y 1.412 0.0120 1.412 0.0120 -OFD O2 C14 DOUBLE n 1.226 0.0100 1.226 0.0100 -OFD C4 N1 SINGLE y 1.395 0.0119 1.395 0.0119 -OFD C9 C10 DOUBLE y 1.384 0.0100 1.384 0.0100 -OFD C10 C11 SINGLE y 1.386 0.0100 1.386 0.0100 -OFD C5 C6 DOUBLE y 1.366 0.0100 1.366 0.0100 -OFD C16 C22 SINGLE n 1.506 0.0100 1.506 0.0100 -OFD C22 C23 SINGLE n 1.525 0.0126 1.525 0.0126 -OFD C3 C4 SINGLE y 1.427 0.0100 1.427 0.0100 -OFD C3 C5 SINGLE y 1.437 0.0100 1.437 0.0100 -OFD C8 C9 SINGLE y 1.384 0.0100 1.384 0.0100 -OFD C11 C14 SINGLE n 1.494 0.0100 1.494 0.0100 -OFD C14 N5 SINGLE n 1.351 0.0126 1.351 0.0126 -OFD O1 C4 DOUBLE n 1.242 0.0112 1.242 0.0112 -OFD O3 C23 DOUBLE n 1.244 0.0200 1.244 0.0200 -OFD C16 C17 DOUBLE y 1.394 0.0100 1.394 0.0100 -OFD C17 C18 SINGLE y 1.369 0.0100 1.369 0.0100 -OFD C15 C16 SINGLE y 1.394 0.0100 1.394 0.0100 -OFD C5 C7 SINGLE n 1.502 0.0100 1.502 0.0100 -OFD C23 O4 SINGLE n 1.244 0.0200 1.244 0.0200 -OFD C11 C12 DOUBLE y 1.386 0.0100 1.386 0.0100 -OFD C18 C19 DOUBLE y 1.387 0.0100 1.387 0.0100 -OFD C15 N5 SINGLE n 1.419 0.0147 1.419 0.0147 -OFD C15 C20 DOUBLE y 1.394 0.0130 1.394 0.0130 -OFD C7 C8 SINGLE n 1.510 0.0100 1.510 0.0100 -OFD C8 C13 DOUBLE y 1.384 0.0100 1.384 0.0100 -OFD C19 C20 SINGLE y 1.392 0.0100 1.392 0.0100 -OFD C19 C21 SINGLE n 1.440 0.0100 1.440 0.0100 -OFD C12 C13 SINGLE y 1.384 0.0100 1.384 0.0100 -OFD C21 N6 TRIPLE n 1.149 0.0200 1.149 0.0200 -OFD C6 H1 SINGLE n 1.082 0.0130 0.945 0.0191 -OFD C7 H2 SINGLE n 1.089 0.0100 0.979 0.0126 -OFD C7 H3 SINGLE n 1.089 0.0100 0.979 0.0126 -OFD C9 H4 SINGLE n 1.082 0.0130 0.943 0.0173 -OFD C10 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -OFD C12 H6 SINGLE n 1.082 0.0130 0.941 0.0168 -OFD C13 H7 SINGLE n 1.082 0.0130 0.943 0.0173 -OFD C17 H8 SINGLE n 1.082 0.0130 0.943 0.0173 -OFD C18 H9 SINGLE n 1.082 0.0130 0.941 0.0168 -OFD C20 H10 SINGLE n 1.082 0.0130 0.937 0.0126 -OFD C22 H11 SINGLE n 1.089 0.0100 0.975 0.0113 -OFD C22 H12 SINGLE n 1.089 0.0100 0.975 0.0113 -OFD N1 H13 SINGLE n 1.016 0.0100 0.895 0.0200 -OFD N3 H14 SINGLE n 1.016 0.0100 0.883 0.0200 -OFD N4 H15 SINGLE n 1.016 0.0100 0.877 0.0200 -OFD N4 H16 SINGLE n 1.016 0.0100 0.877 0.0200 -OFD N5 H17 SINGLE n 1.016 0.0100 0.876 0.0200 +OFD C1 N4 SINGLE n 1.341 0.0143 1.341 0.0143 +OFD C1 N2 DOUBLE y 1.330 0.0116 1.330 0.0116 +OFD C2 N2 SINGLE y 1.347 0.0100 1.347 0.0100 +OFD C1 N1 SINGLE y 1.368 0.0126 1.368 0.0126 +OFD C2 N3 SINGLE y 1.363 0.0100 1.363 0.0100 +OFD C6 N3 SINGLE y 1.373 0.0100 1.373 0.0100 +OFD C2 C3 DOUBLE y 1.418 0.0200 1.418 0.0200 +OFD O2 C14 DOUBLE n 1.226 0.0100 1.226 0.0100 +OFD C4 N1 SINGLE y 1.382 0.0200 1.382 0.0200 +OFD C9 C10 DOUBLE y 1.384 0.0100 1.384 0.0100 +OFD C10 C11 SINGLE y 1.387 0.0100 1.387 0.0100 +OFD C5 C6 DOUBLE y 1.364 0.0100 1.364 0.0100 +OFD C16 C22 SINGLE n 1.509 0.0100 1.509 0.0100 +OFD C22 C23 SINGLE n 1.525 0.0100 1.525 0.0100 +OFD C3 C4 SINGLE y 1.446 0.0101 1.446 0.0101 +OFD C3 C5 SINGLE y 1.437 0.0124 1.437 0.0124 +OFD C8 C9 SINGLE y 1.388 0.0100 1.388 0.0100 +OFD C11 C14 SINGLE n 1.496 0.0100 1.496 0.0100 +OFD C14 N5 SINGLE n 1.353 0.0118 1.353 0.0118 +OFD O1 C4 DOUBLE n 1.241 0.0103 1.241 0.0103 +OFD O3 C23 DOUBLE n 1.250 0.0165 1.250 0.0165 +OFD C16 C17 DOUBLE y 1.392 0.0100 1.392 0.0100 +OFD C17 C18 SINGLE y 1.372 0.0100 1.372 0.0100 +OFD C15 C16 SINGLE y 1.398 0.0100 1.398 0.0100 +OFD C5 C7 SINGLE n 1.503 0.0100 1.503 0.0100 +OFD C23 O4 SINGLE n 1.250 0.0165 1.250 0.0165 +OFD C11 C12 DOUBLE y 1.387 0.0100 1.387 0.0100 +OFD C18 C19 DOUBLE y 1.389 0.0109 1.389 0.0109 +OFD C15 N5 SINGLE n 1.428 0.0187 1.428 0.0187 +OFD C15 C20 DOUBLE y 1.390 0.0108 1.390 0.0108 +OFD C7 C8 SINGLE n 1.512 0.0100 1.512 0.0100 +OFD C8 C13 DOUBLE y 1.388 0.0100 1.388 0.0100 +OFD C19 C20 SINGLE y 1.390 0.0100 1.390 0.0100 +OFD C19 C21 SINGLE n 1.441 0.0100 1.441 0.0100 +OFD C12 C13 SINGLE y 1.384 0.0100 1.384 0.0100 +OFD C21 N6 TRIPLE n 1.143 0.0104 1.143 0.0104 +OFD C6 H1 SINGLE n 1.085 0.0150 0.944 0.0195 +OFD C7 H2 SINGLE n 1.092 0.0100 0.973 0.0100 +OFD C7 H3 SINGLE n 1.092 0.0100 0.973 0.0100 +OFD C9 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +OFD C10 H5 SINGLE n 1.085 0.0150 0.942 0.0169 +OFD C12 H6 SINGLE n 1.085 0.0150 0.942 0.0169 +OFD C13 H7 SINGLE n 1.085 0.0150 0.944 0.0143 +OFD C17 H8 SINGLE n 1.085 0.0150 0.944 0.0143 +OFD C18 H9 SINGLE n 1.085 0.0150 0.943 0.0163 +OFD C20 H10 SINGLE n 1.085 0.0150 0.939 0.0132 +OFD C22 H11 SINGLE n 1.092 0.0100 0.976 0.0125 +OFD C22 H12 SINGLE n 1.092 0.0100 0.976 0.0125 +OFD N1 H13 SINGLE n 1.013 0.0120 0.867 0.0100 +OFD N3 H14 SINGLE n 1.013 0.0120 0.866 0.0116 +OFD N4 H15 SINGLE n 1.013 0.0120 0.877 0.0200 +OFD N4 H16 SINGLE n 1.013 0.0120 0.877 0.0200 +OFD N5 H17 SINGLE n 1.013 0.0120 0.873 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -141,92 +197,93 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OFD N4 C1 N2 119.871 1.50 -OFD N4 C1 N1 116.626 1.50 -OFD N2 C1 N1 123.503 1.50 -OFD N2 C2 N3 126.697 1.65 -OFD N2 C2 C3 124.978 1.50 -OFD N3 C2 C3 108.325 1.50 -OFD C2 C3 C4 119.116 1.50 -OFD C2 C3 C5 107.098 1.50 -OFD C4 C3 C5 133.786 1.50 -OFD N1 C4 C3 114.445 1.50 -OFD N1 C4 O1 119.634 1.50 -OFD C3 C4 O1 125.921 1.50 -OFD C6 C5 C3 106.628 1.50 -OFD C6 C5 C7 128.298 2.55 -OFD C3 C5 C7 125.074 1.50 -OFD N3 C6 C5 109.821 1.50 -OFD N3 C6 H1 124.778 1.50 -OFD C5 C6 H1 125.401 1.50 -OFD C5 C7 C8 114.250 1.50 -OFD C5 C7 H2 108.643 1.50 -OFD C5 C7 H3 108.643 1.50 -OFD C8 C7 H2 108.474 1.50 -OFD C8 C7 H3 108.474 1.50 -OFD H2 C7 H3 107.913 1.50 -OFD C9 C8 C7 120.964 1.50 -OFD C9 C8 C13 118.073 1.50 -OFD C7 C8 C13 120.964 1.50 -OFD C10 C9 C8 121.085 1.50 -OFD C10 C9 H4 119.505 1.50 -OFD C8 C9 H4 119.410 1.50 -OFD C9 C10 C11 120.442 1.50 -OFD C9 C10 H5 119.682 1.50 -OFD C11 C10 H5 119.876 1.50 -OFD C10 C11 C14 120.564 2.90 -OFD C10 C11 C12 118.872 1.50 -OFD C14 C11 C12 120.562 2.90 -OFD C11 C12 C13 120.442 1.50 -OFD C11 C12 H6 119.876 1.50 -OFD C13 C12 H6 119.682 1.50 -OFD C8 C13 C12 121.085 1.50 -OFD C8 C13 H7 119.410 1.50 -OFD C12 C13 H7 119.505 1.50 -OFD O2 C14 C11 120.916 1.50 -OFD O2 C14 N5 123.137 1.50 -OFD C11 C14 N5 115.948 1.50 -OFD C16 C15 N5 118.880 1.50 -OFD C16 C15 C20 120.618 1.78 -OFD N5 C15 C20 120.501 3.00 -OFD C22 C16 C17 119.800 1.50 -OFD C22 C16 C15 122.232 1.90 -OFD C17 C16 C15 117.968 1.50 -OFD C16 C17 C18 120.892 1.50 -OFD C16 C17 H8 119.352 1.50 -OFD C18 C17 H8 119.756 1.50 -OFD C17 C18 C19 119.718 1.50 -OFD C17 C18 H9 119.878 1.50 -OFD C19 C18 H9 120.404 1.50 -OFD C18 C19 C20 120.822 1.50 -OFD C18 C19 C21 119.939 1.50 -OFD C20 C19 C21 119.239 1.50 -OFD C15 C20 C19 119.981 1.50 -OFD C15 C20 H10 119.514 1.50 -OFD C19 C20 H10 120.505 1.50 -OFD C19 C21 N6 177.968 1.50 -OFD C16 C22 C23 113.841 2.18 -OFD C16 C22 H11 108.919 1.50 -OFD C16 C22 H12 108.919 1.50 -OFD C23 C22 H11 108.710 1.50 -OFD C23 C22 H12 108.710 1.50 -OFD H11 C22 H12 107.676 1.52 -OFD C22 C23 O3 118.115 1.50 -OFD C22 C23 O4 118.115 1.50 -OFD O3 C23 O4 123.770 1.50 -OFD C1 N1 C4 123.892 1.50 -OFD C1 N1 H13 118.339 2.71 -OFD C4 N1 H13 117.769 1.86 -OFD C1 N2 C2 114.066 1.50 -OFD C2 N3 C6 108.127 1.50 -OFD C2 N3 H14 126.059 1.50 -OFD C6 N3 H14 125.814 1.67 -OFD C1 N4 H15 119.868 1.50 -OFD C1 N4 H16 119.868 1.50 -OFD H15 N4 H16 120.263 1.96 -OFD C14 N5 C15 126.952 2.53 -OFD C14 N5 H17 117.117 2.38 -OFD C15 N5 H17 115.931 2.19 +OFD N4 C1 N2 119.994 1.50 +OFD N4 C1 N1 116.846 1.50 +OFD N2 C1 N1 123.160 1.50 +OFD N2 C2 N3 126.932 2.85 +OFD N2 C2 C3 124.767 1.50 +OFD N3 C2 C3 108.301 1.50 +OFD C2 C3 C4 118.755 1.50 +OFD C2 C3 C5 107.059 1.50 +OFD C4 C3 C5 134.186 3.00 +OFD N1 C4 C3 114.215 1.50 +OFD N1 C4 O1 119.779 1.50 +OFD C3 C4 O1 126.005 2.09 +OFD C6 C5 C3 106.644 1.50 +OFD C6 C5 C7 126.399 3.00 +OFD C3 C5 C7 126.957 3.00 +OFD N3 C6 C5 109.697 1.50 +OFD N3 C6 H1 124.890 1.50 +OFD C5 C6 H1 125.413 2.18 +OFD C5 C7 C8 113.998 3.00 +OFD C5 C7 H2 108.729 1.50 +OFD C5 C7 H3 108.729 1.50 +OFD C8 C7 H2 108.643 1.50 +OFD C8 C7 H3 108.643 1.50 +OFD H2 C7 H3 107.647 1.50 +OFD C9 C8 C7 120.948 1.50 +OFD C9 C8 C13 118.103 1.50 +OFD C7 C8 C13 120.948 1.50 +OFD C10 C9 C8 121.058 1.50 +OFD C10 C9 H4 119.516 1.50 +OFD C8 C9 H4 119.425 1.50 +OFD C9 C10 C11 120.426 1.50 +OFD C9 C10 H5 119.694 1.50 +OFD C11 C10 H5 119.880 1.50 +OFD C10 C11 C14 120.535 3.00 +OFD C10 C11 C12 118.929 1.50 +OFD C14 C11 C12 120.535 3.00 +OFD C11 C12 C13 120.426 1.50 +OFD C11 C12 H6 119.880 1.50 +OFD C13 C12 H6 119.694 1.50 +OFD C8 C13 C12 121.058 1.50 +OFD C8 C13 H7 119.425 1.50 +OFD C12 C13 H7 119.516 1.50 +OFD O2 C14 C11 120.994 1.50 +OFD O2 C14 N5 123.159 1.50 +OFD C11 C14 N5 115.847 1.50 +OFD C16 C15 N5 119.242 2.57 +OFD C16 C15 C20 120.514 2.96 +OFD N5 C15 C20 120.244 3.00 +OFD C22 C16 C17 119.950 1.50 +OFD C22 C16 C15 122.027 3.00 +OFD C17 C16 C15 118.022 1.96 +OFD C16 C17 C18 120.919 1.50 +OFD C16 C17 H8 119.344 1.50 +OFD C18 C17 H8 119.737 1.50 +OFD C17 C18 C19 119.714 1.50 +OFD C17 C18 H9 119.905 1.50 +OFD C19 C18 H9 120.382 1.50 +OFD C18 C19 C20 120.942 1.50 +OFD C18 C19 C21 119.874 1.50 +OFD C20 C19 C21 119.184 1.50 +OFD C15 C20 C19 119.889 1.50 +OFD C15 C20 H10 119.503 1.50 +OFD C19 C20 H10 120.608 1.50 +OFD C19 C21 N6 180.000 3.00 +OFD C16 C22 C23 114.253 3.00 +OFD C16 C22 H11 108.951 1.50 +OFD C16 C22 H12 108.951 1.50 +OFD C23 C22 H11 108.721 1.50 +OFD C23 C22 H12 108.721 1.50 +OFD H11 C22 H12 107.852 1.50 +OFD C22 C23 O3 118.057 1.88 +OFD C22 C23 O4 118.052 1.88 +OFD O3 C23 O4 123.881 1.50 +OFD C1 N1 C4 125.232 1.50 +OFD C1 N1 H13 118.072 2.97 +OFD C4 N1 H13 116.696 3.00 +OFD C1 N2 C2 113.870 1.50 +OFD C2 N3 C6 108.298 1.50 +OFD C2 N3 H14 125.605 1.50 +OFD C6 N3 H14 126.097 1.50 +OFD C1 N4 H15 119.712 3.00 +OFD C1 N4 H16 119.712 3.00 +OFD H15 N4 H16 120.576 3.00 +OFD C14 N5 C15 126.941 3.00 +OFD C14 N5 H17 117.145 3.00 +OFD C15 N5 H17 115.921 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -237,116 +294,153 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -OFD const_sp2_sp2_5 C11 C10 C9 C8 0.000 5.0 2 -OFD const_10 C9 C10 C11 C14 180.000 10.0 2 -OFD const_15 C14 C11 C12 C13 180.000 10.0 2 -OFD sp2_sp2_6 C10 C11 C14 O2 0.000 5.0 2 -OFD const_17 C11 C12 C13 C8 0.000 10.0 2 -OFD sp2_sp2_11 O2 C14 N5 C15 0.000 5.0 2 -OFD const_24 N5 C15 C16 C22 0.000 10.0 2 -OFD const_79 N5 C15 C20 C19 180.000 10.0 2 -OFD sp2_sp2_13 C16 C15 N5 C14 180.000 5.0 2 -OFD const_27 C22 C16 C17 C18 180.000 10.0 2 -OFD sp2_sp3_2 C17 C16 C22 C23 -90.000 10.0 6 -OFD const_29 C16 C17 C18 C19 0.000 10.0 2 -OFD const_75 N4 C1 N1 C4 180.000 10.0 2 -OFD const_42 N4 C1 N2 C2 180.000 10.0 2 -OFD sp2_sp2_3 N2 C1 N4 H15 0.000 5.0 2 -OFD const_34 C17 C18 C19 C21 180.000 10.0 2 -OFD const_39 C21 C19 C20 C15 180.000 10.0 2 -OFD other_tor_1 N6 C21 C19 C18 90.000 10.0 1 -OFD sp2_sp3_8 O3 C23 C22 C16 120.000 10.0 6 -OFD const_44 N3 C2 N2 C1 180.000 10.0 2 -OFD const_59 N2 C2 N3 C6 180.000 10.0 2 -OFD const_45 N2 C2 C3 C4 0.000 10.0 2 -OFD const_50 C2 C3 C4 O1 180.000 10.0 2 -OFD const_70 C2 C3 C5 C7 180.000 10.0 2 -OFD const_55 O1 C4 N1 C1 180.000 10.0 2 -OFD const_67 C7 C5 C6 N3 180.000 10.0 2 -OFD sp2_sp3_14 C6 C5 C7 C8 -90.000 10.0 6 -OFD const_61 C5 C6 N3 C2 0.000 10.0 2 -OFD sp2_sp3_20 C9 C8 C7 C5 -90.000 10.0 6 -OFD const_sp2_sp2_3 C7 C8 C9 C10 180.000 5.0 2 -OFD const_82 C12 C13 C8 C7 180.000 10.0 2 +OFD const_0 C11 C10 C9 C8 0.000 0.0 1 +OFD const_1 C9 C10 C11 C14 180.000 0.0 1 +OFD const_2 C14 C11 C12 C13 180.000 0.0 1 +OFD sp2_sp2_1 C10 C11 C14 O2 0.000 5.0 2 +OFD const_3 C11 C12 C13 C8 0.000 0.0 1 +OFD sp2_sp2_2 O2 C14 N5 C15 0.000 5.0 2 +OFD const_4 N5 C15 C16 C22 0.000 0.0 1 +OFD const_5 N5 C15 C20 C19 180.000 0.0 1 +OFD sp2_sp2_3 C16 C15 N5 C14 180.000 5.0 2 +OFD const_6 C22 C16 C17 C18 180.000 0.0 1 +OFD sp2_sp3_1 C17 C16 C22 C23 -90.000 20.0 6 +OFD const_7 C16 C17 C18 C19 0.000 0.0 1 +OFD const_8 N4 C1 N1 C4 180.000 0.0 1 +OFD const_9 N4 C1 N2 C2 180.000 0.0 1 +OFD sp2_sp2_4 N2 C1 N4 H15 0.000 5.0 2 +OFD const_10 C17 C18 C19 C21 180.000 0.0 1 +OFD const_11 C21 C19 C20 C15 180.000 0.0 1 +OFD sp2_sp3_2 O3 C23 C22 C16 120.000 20.0 6 +OFD const_12 N3 C2 N2 C1 180.000 0.0 1 +OFD const_13 N2 C2 N3 C6 180.000 0.0 1 +OFD const_14 N2 C2 C3 C4 0.000 0.0 1 +OFD const_15 C2 C3 C4 O1 180.000 0.0 1 +OFD const_16 C2 C3 C5 C7 180.000 0.0 1 +OFD const_17 O1 C4 N1 C1 180.000 0.0 1 +OFD const_18 C7 C5 C6 N3 180.000 0.0 1 +OFD sp2_sp3_3 C6 C5 C7 C8 -90.000 20.0 6 +OFD const_19 C5 C6 N3 C2 0.000 0.0 1 +OFD sp2_sp3_4 C9 C8 C7 C5 -90.000 20.0 6 +OFD const_20 C7 C8 C9 C10 180.000 0.0 1 +OFD const_21 C12 C13 C8 C7 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -OFD plan-1 C1 0.020 -OFD plan-1 C2 0.020 -OFD plan-1 C3 0.020 -OFD plan-1 C4 0.020 -OFD plan-1 C5 0.020 -OFD plan-1 C6 0.020 -OFD plan-1 C7 0.020 -OFD plan-1 H1 0.020 -OFD plan-1 H13 0.020 -OFD plan-1 H14 0.020 -OFD plan-1 N1 0.020 -OFD plan-1 N2 0.020 -OFD plan-1 N3 0.020 -OFD plan-1 N4 0.020 -OFD plan-1 O1 0.020 -OFD plan-2 C10 0.020 -OFD plan-2 C11 0.020 -OFD plan-2 C12 0.020 -OFD plan-2 C13 0.020 -OFD plan-2 C14 0.020 -OFD plan-2 C7 0.020 -OFD plan-2 C8 0.020 -OFD plan-2 C9 0.020 -OFD plan-2 H4 0.020 -OFD plan-2 H5 0.020 -OFD plan-2 H6 0.020 -OFD plan-2 H7 0.020 -OFD plan-3 C15 0.020 -OFD plan-3 C16 0.020 -OFD plan-3 C17 0.020 -OFD plan-3 C18 0.020 -OFD plan-3 C19 0.020 -OFD plan-3 C20 0.020 -OFD plan-3 C21 0.020 -OFD plan-3 C22 0.020 -OFD plan-3 H10 0.020 -OFD plan-3 H8 0.020 -OFD plan-3 H9 0.020 -OFD plan-3 N5 0.020 -OFD plan-4 C11 0.020 -OFD plan-4 C14 0.020 -OFD plan-4 N5 0.020 -OFD plan-4 O2 0.020 -OFD plan-5 C22 0.020 -OFD plan-5 C23 0.020 -OFD plan-5 O3 0.020 -OFD plan-5 O4 0.020 -OFD plan-6 C1 0.020 -OFD plan-6 H15 0.020 -OFD plan-6 H16 0.020 -OFD plan-6 N4 0.020 -OFD plan-7 C14 0.020 -OFD plan-7 C15 0.020 -OFD plan-7 H17 0.020 -OFD plan-7 N5 0.020 +OFD plan-1 C10 0.020 +OFD plan-1 C11 0.020 +OFD plan-1 C12 0.020 +OFD plan-1 C13 0.020 +OFD plan-1 C14 0.020 +OFD plan-1 C7 0.020 +OFD plan-1 C8 0.020 +OFD plan-1 C9 0.020 +OFD plan-1 H4 0.020 +OFD plan-1 H5 0.020 +OFD plan-1 H6 0.020 +OFD plan-1 H7 0.020 +OFD plan-2 C15 0.020 +OFD plan-2 C16 0.020 +OFD plan-2 C17 0.020 +OFD plan-2 C18 0.020 +OFD plan-2 C19 0.020 +OFD plan-2 C20 0.020 +OFD plan-2 C21 0.020 +OFD plan-2 C22 0.020 +OFD plan-2 H10 0.020 +OFD plan-2 H8 0.020 +OFD plan-2 H9 0.020 +OFD plan-2 N5 0.020 +OFD plan-3 C1 0.020 +OFD plan-3 C2 0.020 +OFD plan-3 C3 0.020 +OFD plan-3 C4 0.020 +OFD plan-3 C5 0.020 +OFD plan-3 H13 0.020 +OFD plan-3 N1 0.020 +OFD plan-3 N2 0.020 +OFD plan-3 N3 0.020 +OFD plan-3 N4 0.020 +OFD plan-3 O1 0.020 +OFD plan-4 C2 0.020 +OFD plan-4 C3 0.020 +OFD plan-4 C4 0.020 +OFD plan-4 C5 0.020 +OFD plan-4 C6 0.020 +OFD plan-4 C7 0.020 +OFD plan-4 H1 0.020 +OFD plan-4 H14 0.020 +OFD plan-4 N2 0.020 +OFD plan-4 N3 0.020 +OFD plan-5 C11 0.020 +OFD plan-5 C14 0.020 +OFD plan-5 N5 0.020 +OFD plan-5 O2 0.020 +OFD plan-6 C22 0.020 +OFD plan-6 C23 0.020 +OFD plan-6 O3 0.020 +OFD plan-6 O4 0.020 +OFD plan-7 C1 0.020 +OFD plan-7 H15 0.020 +OFD plan-7 H16 0.020 +OFD plan-7 N4 0.020 +OFD plan-8 C14 0.020 +OFD plan-8 C15 0.020 +OFD plan-8 H17 0.020 +OFD plan-8 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +OFD ring-1 C8 YES +OFD ring-1 C9 YES +OFD ring-1 C10 YES +OFD ring-1 C11 YES +OFD ring-1 C12 YES +OFD ring-1 C13 YES +OFD ring-2 C15 YES +OFD ring-2 C16 YES +OFD ring-2 C17 YES +OFD ring-2 C18 YES +OFD ring-2 C19 YES +OFD ring-2 C20 YES +OFD ring-3 C1 YES +OFD ring-3 C2 YES +OFD ring-3 C3 YES +OFD ring-3 C4 YES +OFD ring-3 N1 YES +OFD ring-3 N2 YES +OFD ring-4 C2 YES +OFD ring-4 C3 YES +OFD ring-4 C5 YES +OFD ring-4 C6 YES +OFD ring-4 N3 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -OFD SMILES ACDLabs 12.01 O=C1c2c(N=C(N1)N)ncc2Cc3ccc(cc3)C(=O)Nc4cc(ccc4CC(=O)O)C#N -OFD InChI InChI 1.03 InChI=1S/C23H18N6O4/c24-10-13-3-6-15(9-18(30)31)17(8-13)27-21(32)14-4-1-12(2-5-14)7-16-11-26-20-19(16)22(33)29-23(25)28-20/h1-6,8,11H,7,9H2,(H,27,32)(H,30,31)(H4,25,26,28,29,33) -OFD InChIKey InChI 1.03 ZVNRPTCYZJBJNB-UHFFFAOYSA-N -OFD SMILES_CANONICAL CACTVS 3.385 NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4cc(ccc4CC(O)=O)C#N)c2C(=O)N1 -OFD SMILES CACTVS 3.385 NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4cc(ccc4CC(O)=O)C#N)c2C(=O)N1 -OFD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)Nc4cc(ccc4CC(=O)O)C#N -OFD SMILES "OpenEye OEToolkits" 2.0.7 c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)Nc4cc(ccc4CC(=O)O)C#N +OFD SMILES ACDLabs 12.01 "O=C1c2c(N=C(N1)N)ncc2Cc3ccc(cc3)C(=O)Nc4cc(ccc4CC(=O)O)C#N" +OFD InChI InChI 1.03 "InChI=1S/C23H18N6O4/c24-10-13-3-6-15(9-18(30)31)17(8-13)27-21(32)14-4-1-12(2-5-14)7-16-11-26-20-19(16)22(33)29-23(25)28-20/h1-6,8,11H,7,9H2,(H,27,32)(H,30,31)(H4,25,26,28,29,33)" +OFD InChIKey InChI 1.03 ZVNRPTCYZJBJNB-UHFFFAOYSA-N +OFD SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4cc(ccc4CC(O)=O)C#N)c2C(=O)N1" +OFD SMILES CACTVS 3.385 "NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4cc(ccc4CC(O)=O)C#N)c2C(=O)N1" +OFD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)Nc4cc(ccc4CC(=O)O)C#N" +OFD SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)Nc4cc(ccc4CC(=O)O)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -OFD acedrg 243 "dictionary generator" -OFD acedrg_database 11 "data source" -OFD rdkit 2017.03.2 "Chemoinformatics tool" -OFD refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OFD acedrg 326 "dictionary generator" +OFD acedrg_database 12 "data source" +OFD rdkit 2023.03.3 "Chemoinformatics tool" +OFD servalcat 0.4.120 'optimization tool' diff --git a/o/OG1.cif b/o/OG1.cif index 7b4bc1c16..1a5a06c22 100644 --- a/o/OG1.cif +++ b/o/OG1.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,126 +7,180 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -OG1 OG1 "2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-cyanobenzoic acid" NON-POLYMER 47 32 . -# +OG1 OG1 "2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-cyanobenzoic acid" NON-POLYMER 47 32 . + data_comp_OG1 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OG1 C1 C CR56 0 -40.332 -18.167 88.591 -OG1 C10 C CR16 0 -34.093 -18.079 88.556 -OG1 C11 C CR6 0 -33.834 -16.866 87.926 -OG1 C12 C CR16 0 -34.707 -15.807 88.153 -OG1 C13 C CR16 0 -35.801 -15.958 88.993 -OG1 C14 C C 0 -32.667 -16.672 87.005 -OG1 C15 C CR6 0 -30.590 -17.820 86.275 -OG1 C16 C CR16 0 -30.985 -18.367 85.044 -OG1 C17 C CR6 0 -30.031 -18.744 84.100 -OG1 C18 C CR16 0 -28.677 -18.584 84.364 -OG1 C19 C CR16 0 -28.279 -18.044 85.574 -OG1 C2 C CR56 0 -39.097 -18.548 89.162 -OG1 C20 C CR6 0 -29.207 -17.654 86.542 -OG1 C21 C C 0 -28.678 -17.077 87.826 -OG1 C22 C CSP 0 -30.460 -19.306 82.846 -OG1 C3 C CR6 0 -38.656 -19.899 89.010 -OG1 C4 C CR6 0 -40.727 -20.251 87.761 -OG1 C5 C CR5 0 -38.564 -17.380 89.804 -OG1 C6 C CR15 0 -39.470 -16.379 89.592 -OG1 C7 C CH2 0 -37.254 -17.317 90.538 -OG1 C8 C CR6 0 -36.056 -17.163 89.631 -OG1 C9 C CR16 0 -35.187 -18.220 89.398 -OG1 N1 N NRD6 0 -41.158 -18.991 87.892 -OG1 N2 N NR6 0 -39.537 -20.707 88.286 -OG1 N3 N NR5 0 -40.535 -16.846 88.865 -OG1 N4 N NH2 0 -41.470 -21.141 87.089 -OG1 N5 N NH1 0 -31.563 -17.429 87.234 -OG1 N6 N NSP 0 -30.788 -19.701 81.818 -OG1 O1 O O 0 -37.601 -20.381 89.454 -OG1 O2 O O 0 -32.730 -15.868 86.080 -OG1 O3 O OC -1 -27.801 -17.719 88.431 -OG1 O4 O O 0 -29.149 -15.992 88.210 -OG1 H1 H H 0 -33.518 -18.811 88.419 -OG1 H2 H H 0 -34.557 -14.977 87.736 -OG1 H3 H H 0 -36.380 -15.228 89.136 -OG1 H4 H H 0 -31.903 -18.477 84.861 -OG1 H5 H H 0 -28.033 -18.840 83.728 -OG1 H6 H H 0 -27.361 -17.936 85.752 -OG1 H7 H H 0 -39.381 -15.491 89.901 -OG1 H8 H H 0 -37.148 -18.135 91.065 -OG1 H9 H H 0 -37.277 -16.559 91.157 -OG1 H10 H H 0 -35.342 -19.048 89.820 -OG1 H11 H H 0 -39.311 -21.565 88.160 -OG1 H12 H H 0 -41.236 -16.369 88.618 -OG1 H13 H H 0 -41.877 -20.901 86.350 -OG1 H14 H H 0 -41.547 -21.961 87.390 -OG1 H15 H H 0 -31.421 -17.706 88.053 +OG1 C1 C1 C CR56 0 -40.224 -18.414 88.586 +OG1 C10 C2 C CR16 0 -34.010 -17.870 88.624 +OG1 C11 C3 C CR6 0 -33.766 -16.674 87.954 +OG1 C12 C4 C CR16 0 -34.707 -15.658 88.088 +OG1 C13 C5 C CR16 0 -35.807 -15.808 88.913 +OG1 C14 C6 C C 0 -32.607 -16.448 87.016 +OG1 C15 C7 C CR6 0 -30.619 -17.737 86.066 +OG1 C16 C8 C CR16 0 -30.897 -17.569 84.695 +OG1 C17 C9 C CR6 0 -29.979 -17.961 83.731 +OG1 C18 C10 C CR16 0 -28.749 -18.499 84.101 +OG1 C19 C11 C CR16 0 -28.456 -18.647 85.434 +OG1 C2 C12 C CR56 0 -39.068 -18.687 89.354 +OG1 C20 C13 C CR6 0 -29.357 -18.275 86.436 +OG1 C21 C14 C C 0 -28.932 -18.481 87.881 +OG1 C22 C15 C CSP 0 -30.304 -17.797 82.337 +OG1 C3 C16 C CR6 0 -38.735 -20.068 89.618 +OG1 C4 C17 C CR6 0 -40.724 -20.606 88.326 +OG1 C5 C18 C CR5 0 -38.495 -17.415 89.693 +OG1 C6 C19 C CR15 0 -39.297 -16.465 89.129 +OG1 C7 C20 C CH2 0 -37.249 -17.148 90.491 +OG1 C8 C21 C CR6 0 -36.030 -16.987 89.608 +OG1 C9 C22 C CR16 0 -35.115 -18.016 89.445 +OG1 N1 N1 N N20 0 -41.056 -19.341 88.069 +OG1 N2 N2 N NH1 0 -39.623 -20.958 89.062 +OG1 N3 N3 N NH1 0 -40.342 -17.061 88.464 +OG1 N4 N4 N NH2 0 -41.492 -21.605 87.851 +OG1 N5 N5 N NH1 0 -31.564 -17.327 87.061 +OG1 N6 N6 N NSP 0 -30.563 -17.666 81.232 +OG1 O1 O1 O O 0 -37.765 -20.486 90.270 +OG1 O2 O2 O O 0 -32.635 -15.521 86.211 +OG1 O3 O3 O OC -1 -27.802 -18.968 88.152 +OG1 O4 O4 O O 0 -29.736 -18.152 88.789 +OG1 H1 H1 H H 0 -33.405 -18.587 88.542 +OG1 H2 H2 H H 0 -34.580 -14.839 87.642 +OG1 H3 H3 H H 0 -36.419 -15.094 89.004 +OG1 H4 H4 H H 0 -31.729 -17.219 84.432 +OG1 H5 H5 H H 0 -28.121 -18.759 83.447 +OG1 H6 H6 H H 0 -27.624 -19.012 85.678 +OG1 H7 H7 H H 0 -39.159 -15.534 89.189 +OG1 H8 H8 H H 0 -37.374 -16.337 91.013 +OG1 H9 H9 H H 0 -37.104 -17.885 91.110 +OG1 H10 H10 H H 0 -35.247 -18.830 89.904 +OG1 H11 H11 H H 0 -39.457 -21.798 89.197 +OG1 H12 H12 H H 0 -40.972 -16.649 88.037 +OG1 H13 H13 H H 0 -42.205 -21.413 87.375 +OG1 H14 H14 H H 0 -41.293 -22.445 88.010 +OG1 H15 H15 H H 0 -31.417 -17.679 87.841 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OG1 C1 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<4>,1|H<1>,1|O<1>,2|N<3>} +OG1 C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +OG1 C11 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +OG1 C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +OG1 C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +OG1 C14 C(C[6a]C[6a]2)(NC[6a]H)(O) +OG1 C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCH){1|C<2>,1|C<3>,1|H<1>} +OG1 C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +OG1 C17 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|H<1>,1|N<3>} +OG1 C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +OG1 C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|N<3>} +OG1 C2 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]O){1|C<3>,3|H<1>} +OG1 C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,2|H<1>} +OG1 C21 C(C[6a]C[6a]2)(O)2 +OG1 C22 C(C[6a]C[6a]2)(N) +OG1 C3 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|N<2>,2|N<3>} +OG1 C4 C[6a](N[6a]C[5a,6a])(N[6a]C[6a]H)(NHH){1|C<3>,1|N<3>,1|O<1>} +OG1 C5 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH){1|H<1>,1|N<2>,1|N<3>,1|O<1>} +OG1 C6 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>} +OG1 C7 C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2 +OG1 C8 C[6a](C[6a]C[6a]H)2(CC[5a]HH){1|C<3>,2|H<1>} +OG1 C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +OG1 N1 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){2|H<1>,3|C<3>} +OG1 N2 N[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]N)(H){2|C<3>} +OG1 N3 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>} +OG1 N4 N(C[6a]N[6a]2)(H)2 +OG1 N5 N(C[6a]C[6a]2)(CC[6a]O)(H) +OG1 N6 N(CC[6a]) +OG1 O1 O(C[6a]C[5a,6a]N[6a]) +OG1 O2 O(CC[6a]N) +OG1 O3 O(CC[6a]O) +OG1 O4 O(CC[6a]O) +OG1 H1 H(C[6a]C[6a]2) +OG1 H2 H(C[6a]C[6a]2) +OG1 H3 H(C[6a]C[6a]2) +OG1 H4 H(C[6a]C[6a]2) +OG1 H5 H(C[6a]C[6a]2) +OG1 H6 H(C[6a]C[6a]2) +OG1 H7 H(C[5a]C[5a]N[5a]) +OG1 H8 H(CC[5a]C[6a]H) +OG1 H9 H(CC[5a]C[6a]H) +OG1 H10 H(C[6a]C[6a]2) +OG1 H11 H(N[6a]C[6a]2) +OG1 H12 H(N[5a]C[5a,6a]C[5a]) +OG1 H13 H(NC[6a]H) +OG1 H14 H(NC[6a]H) +OG1 H15 H(NC[6a]C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OG1 C22 N6 TRIPLE n 1.149 0.0200 1.149 0.0200 -OG1 C17 C22 SINGLE n 1.440 0.0100 1.440 0.0100 -OG1 C17 C18 SINGLE y 1.387 0.0100 1.387 0.0100 -OG1 C18 C19 DOUBLE y 1.381 0.0100 1.381 0.0100 -OG1 C16 C17 DOUBLE y 1.392 0.0100 1.392 0.0100 -OG1 C19 C20 SINGLE y 1.392 0.0100 1.392 0.0100 -OG1 C15 C16 SINGLE y 1.395 0.0123 1.395 0.0123 -OG1 C14 O2 DOUBLE n 1.226 0.0100 1.226 0.0100 -OG1 C4 N4 SINGLE n 1.340 0.0101 1.340 0.0101 -OG1 C15 C20 DOUBLE y 1.411 0.0100 1.411 0.0100 -OG1 C20 C21 SINGLE n 1.498 0.0200 1.498 0.0200 -OG1 C15 N5 SINGLE n 1.416 0.0126 1.416 0.0126 -OG1 C14 N5 SINGLE n 1.351 0.0126 1.351 0.0126 -OG1 C11 C14 SINGLE n 1.494 0.0100 1.494 0.0100 -OG1 C21 O4 DOUBLE n 1.244 0.0200 1.244 0.0200 -OG1 C21 O3 SINGLE n 1.244 0.0200 1.244 0.0200 -OG1 C4 N2 SINGLE y 1.374 0.0100 1.374 0.0100 -OG1 C4 N1 DOUBLE y 1.332 0.0108 1.332 0.0108 -OG1 C3 N2 SINGLE y 1.395 0.0119 1.395 0.0119 -OG1 C11 C12 SINGLE y 1.386 0.0100 1.386 0.0100 -OG1 C12 C13 DOUBLE y 1.384 0.0100 1.384 0.0100 -OG1 C10 C11 DOUBLE y 1.386 0.0100 1.386 0.0100 -OG1 C1 N1 SINGLE y 1.355 0.0100 1.355 0.0100 -OG1 C3 O1 DOUBLE n 1.242 0.0112 1.242 0.0112 -OG1 C2 C3 SINGLE y 1.427 0.0100 1.427 0.0100 -OG1 C13 C8 SINGLE y 1.384 0.0100 1.384 0.0100 -OG1 C10 C9 SINGLE y 1.384 0.0100 1.384 0.0100 -OG1 C1 C2 DOUBLE y 1.412 0.0120 1.412 0.0120 -OG1 C1 N3 SINGLE y 1.363 0.0100 1.363 0.0100 -OG1 C2 C5 SINGLE y 1.437 0.0100 1.437 0.0100 -OG1 C8 C9 DOUBLE y 1.384 0.0100 1.384 0.0100 -OG1 C7 C8 SINGLE n 1.510 0.0100 1.510 0.0100 -OG1 C6 N3 SINGLE y 1.369 0.0100 1.369 0.0100 -OG1 C5 C6 DOUBLE y 1.366 0.0100 1.366 0.0100 -OG1 C5 C7 SINGLE n 1.502 0.0100 1.502 0.0100 -OG1 C10 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -OG1 C12 H2 SINGLE n 1.082 0.0130 0.941 0.0168 -OG1 C13 H3 SINGLE n 1.082 0.0130 0.943 0.0173 -OG1 C16 H4 SINGLE n 1.082 0.0130 0.942 0.0182 -OG1 C18 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -OG1 C19 H6 SINGLE n 1.082 0.0130 0.941 0.0168 -OG1 C6 H7 SINGLE n 1.082 0.0130 0.945 0.0191 -OG1 C7 H8 SINGLE n 1.089 0.0100 0.979 0.0126 -OG1 C7 H9 SINGLE n 1.089 0.0100 0.979 0.0126 -OG1 C9 H10 SINGLE n 1.082 0.0130 0.943 0.0173 -OG1 N2 H11 SINGLE n 1.016 0.0100 0.895 0.0200 -OG1 N3 H12 SINGLE n 1.016 0.0100 0.883 0.0200 -OG1 N4 H13 SINGLE n 1.016 0.0100 0.877 0.0200 -OG1 N4 H14 SINGLE n 1.016 0.0100 0.877 0.0200 -OG1 N5 H15 SINGLE n 1.016 0.0100 0.876 0.0200 +OG1 C22 N6 TRIPLE n 1.143 0.0104 1.143 0.0104 +OG1 C17 C22 SINGLE n 1.441 0.0100 1.441 0.0100 +OG1 C17 C18 SINGLE y 1.397 0.0104 1.397 0.0104 +OG1 C18 C19 DOUBLE y 1.375 0.0108 1.375 0.0108 +OG1 C16 C17 DOUBLE y 1.390 0.0100 1.390 0.0100 +OG1 C19 C20 SINGLE y 1.393 0.0100 1.393 0.0100 +OG1 C15 C16 SINGLE y 1.398 0.0143 1.398 0.0143 +OG1 C14 O2 DOUBLE n 1.226 0.0100 1.226 0.0100 +OG1 C4 N4 SINGLE n 1.341 0.0143 1.341 0.0143 +OG1 C15 C20 DOUBLE y 1.411 0.0100 1.411 0.0100 +OG1 C20 C21 SINGLE n 1.511 0.0105 1.511 0.0105 +OG1 C15 N5 SINGLE n 1.415 0.0135 1.415 0.0135 +OG1 C14 N5 SINGLE n 1.353 0.0118 1.353 0.0118 +OG1 C11 C14 SINGLE n 1.496 0.0100 1.496 0.0100 +OG1 C21 O4 DOUBLE n 1.255 0.0175 1.255 0.0175 +OG1 C21 O3 SINGLE n 1.255 0.0175 1.255 0.0175 +OG1 C4 N2 SINGLE y 1.368 0.0126 1.368 0.0126 +OG1 C4 N1 DOUBLE y 1.330 0.0116 1.330 0.0116 +OG1 C3 N2 SINGLE y 1.382 0.0200 1.382 0.0200 +OG1 C11 C12 SINGLE y 1.387 0.0100 1.387 0.0100 +OG1 C12 C13 DOUBLE y 1.384 0.0100 1.384 0.0100 +OG1 C10 C11 DOUBLE y 1.387 0.0100 1.387 0.0100 +OG1 C1 N1 SINGLE y 1.347 0.0100 1.347 0.0100 +OG1 C3 O1 DOUBLE n 1.241 0.0103 1.241 0.0103 +OG1 C2 C3 SINGLE y 1.446 0.0101 1.446 0.0101 +OG1 C13 C8 SINGLE y 1.388 0.0100 1.388 0.0100 +OG1 C10 C9 SINGLE y 1.384 0.0100 1.384 0.0100 +OG1 C1 C2 DOUBLE y 1.418 0.0200 1.418 0.0200 +OG1 C1 N3 SINGLE y 1.363 0.0100 1.363 0.0100 +OG1 C2 C5 SINGLE y 1.437 0.0124 1.437 0.0124 +OG1 C8 C9 DOUBLE y 1.388 0.0100 1.388 0.0100 +OG1 C7 C8 SINGLE n 1.512 0.0100 1.512 0.0100 +OG1 C6 N3 SINGLE y 1.373 0.0100 1.373 0.0100 +OG1 C5 C6 DOUBLE y 1.364 0.0100 1.364 0.0100 +OG1 C5 C7 SINGLE n 1.503 0.0100 1.503 0.0100 +OG1 C10 H1 SINGLE n 1.085 0.0150 0.942 0.0169 +OG1 C12 H2 SINGLE n 1.085 0.0150 0.942 0.0169 +OG1 C13 H3 SINGLE n 1.085 0.0150 0.944 0.0143 +OG1 C16 H4 SINGLE n 1.085 0.0150 0.940 0.0114 +OG1 C18 H5 SINGLE n 1.085 0.0150 0.943 0.0163 +OG1 C19 H6 SINGLE n 1.085 0.0150 0.942 0.0169 +OG1 C6 H7 SINGLE n 1.085 0.0150 0.944 0.0195 +OG1 C7 H8 SINGLE n 1.092 0.0100 0.973 0.0100 +OG1 C7 H9 SINGLE n 1.092 0.0100 0.973 0.0100 +OG1 C9 H10 SINGLE n 1.085 0.0150 0.944 0.0143 +OG1 N2 H11 SINGLE n 1.013 0.0120 0.867 0.0100 +OG1 N3 H12 SINGLE n 1.013 0.0120 0.866 0.0116 +OG1 N4 H13 SINGLE n 1.013 0.0120 0.877 0.0200 +OG1 N4 H14 SINGLE n 1.013 0.0120 0.877 0.0200 +OG1 N5 H15 SINGLE n 1.013 0.0120 0.873 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -135,86 +188,87 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OG1 N1 C1 C2 124.978 1.50 -OG1 N1 C1 N3 126.697 1.65 -OG1 C2 C1 N3 108.325 1.50 -OG1 C11 C10 C9 120.442 1.50 -OG1 C11 C10 H1 119.876 1.50 -OG1 C9 C10 H1 119.682 1.50 -OG1 C14 C11 C12 120.564 2.90 -OG1 C14 C11 C10 120.562 2.90 -OG1 C12 C11 C10 118.872 1.50 -OG1 C11 C12 C13 120.442 1.50 -OG1 C11 C12 H2 119.876 1.50 -OG1 C13 C12 H2 119.682 1.50 -OG1 C12 C13 C8 121.085 1.50 -OG1 C12 C13 H3 119.505 1.50 -OG1 C8 C13 H3 119.410 1.50 -OG1 O2 C14 N5 123.137 1.50 -OG1 O2 C14 C11 120.916 1.50 -OG1 N5 C14 C11 115.948 1.50 -OG1 C16 C15 C20 118.542 1.50 -OG1 C16 C15 N5 121.414 3.00 -OG1 C20 C15 N5 120.044 1.50 -OG1 C17 C16 C15 120.233 1.50 -OG1 C17 C16 H4 120.379 1.50 -OG1 C15 C16 H4 119.388 1.50 -OG1 C22 C17 C18 119.813 1.50 -OG1 C22 C17 C16 119.113 1.50 -OG1 C18 C17 C16 121.074 1.50 -OG1 C17 C18 C19 119.970 1.50 -OG1 C17 C18 H5 120.278 1.50 -OG1 C19 C18 H5 119.752 1.50 -OG1 C18 C19 C20 121.506 1.50 -OG1 C18 C19 H6 119.529 1.50 -OG1 C20 C19 H6 118.965 1.50 -OG1 C3 C2 C1 119.116 1.50 -OG1 C3 C2 C5 133.786 1.50 -OG1 C1 C2 C5 107.098 1.50 -OG1 C19 C20 C15 118.674 1.50 -OG1 C19 C20 C21 118.285 1.50 -OG1 C15 C20 C21 123.041 1.50 -OG1 C20 C21 O4 117.739 1.50 -OG1 C20 C21 O3 117.739 1.50 -OG1 O4 C21 O3 124.521 1.50 -OG1 N6 C22 C17 177.968 1.50 -OG1 N2 C3 O1 119.634 1.50 -OG1 N2 C3 C2 114.445 1.50 -OG1 O1 C3 C2 125.921 1.50 -OG1 N4 C4 N2 116.626 1.50 -OG1 N4 C4 N1 119.871 1.50 -OG1 N2 C4 N1 123.503 1.50 -OG1 C2 C5 C6 106.628 1.50 -OG1 C2 C5 C7 125.074 1.50 -OG1 C6 C5 C7 128.298 2.55 -OG1 N3 C6 C5 109.821 1.50 -OG1 N3 C6 H7 124.778 1.50 -OG1 C5 C6 H7 125.401 1.50 -OG1 C8 C7 C5 114.250 1.50 -OG1 C8 C7 H8 108.474 1.50 -OG1 C8 C7 H9 108.474 1.50 -OG1 C5 C7 H8 108.643 1.50 -OG1 C5 C7 H9 108.643 1.50 -OG1 H8 C7 H9 107.913 1.50 -OG1 C13 C8 C9 118.073 1.50 -OG1 C13 C8 C7 120.964 1.50 -OG1 C9 C8 C7 120.964 1.50 -OG1 C10 C9 C8 121.085 1.50 -OG1 C10 C9 H10 119.505 1.50 -OG1 C8 C9 H10 119.410 1.50 -OG1 C4 N1 C1 114.066 1.50 -OG1 C4 N2 C3 123.892 1.50 -OG1 C4 N2 H11 118.339 2.71 -OG1 C3 N2 H11 117.769 1.86 -OG1 C1 N3 C6 108.127 1.50 -OG1 C1 N3 H12 126.059 1.50 -OG1 C6 N3 H12 125.814 1.67 -OG1 C4 N4 H13 119.868 1.50 -OG1 C4 N4 H14 119.868 1.50 -OG1 H13 N4 H14 120.263 1.96 -OG1 C15 N5 C14 126.952 2.53 -OG1 C15 N5 H15 115.931 2.19 -OG1 C14 N5 H15 117.117 2.38 +OG1 N1 C1 C2 124.767 1.50 +OG1 N1 C1 N3 126.932 2.85 +OG1 C2 C1 N3 108.301 1.50 +OG1 C11 C10 C9 120.426 1.50 +OG1 C11 C10 H1 119.880 1.50 +OG1 C9 C10 H1 119.694 1.50 +OG1 C14 C11 C12 120.535 3.00 +OG1 C14 C11 C10 120.535 3.00 +OG1 C12 C11 C10 118.929 1.50 +OG1 C11 C12 C13 120.426 1.50 +OG1 C11 C12 H2 119.880 1.50 +OG1 C13 C12 H2 119.694 1.50 +OG1 C12 C13 C8 121.058 1.50 +OG1 C12 C13 H3 119.516 1.50 +OG1 C8 C13 H3 119.425 1.50 +OG1 O2 C14 N5 123.159 1.50 +OG1 O2 C14 C11 120.994 1.50 +OG1 N5 C14 C11 115.847 1.50 +OG1 C16 C15 C20 118.256 1.50 +OG1 C16 C15 N5 121.459 3.00 +OG1 C20 C15 N5 120.284 1.50 +OG1 C17 C16 C15 119.930 1.50 +OG1 C17 C16 H4 120.587 1.50 +OG1 C15 C16 H4 119.483 1.50 +OG1 C22 C17 C18 119.853 1.50 +OG1 C22 C17 C16 119.164 1.50 +OG1 C18 C17 C16 120.984 1.50 +OG1 C17 C18 C19 119.756 1.50 +OG1 C17 C18 H5 120.361 1.50 +OG1 C19 C18 H5 119.884 1.50 +OG1 C18 C19 C20 121.622 1.50 +OG1 C18 C19 H6 119.478 1.50 +OG1 C20 C19 H6 118.900 1.50 +OG1 C3 C2 C1 118.755 1.50 +OG1 C3 C2 C5 134.186 3.00 +OG1 C1 C2 C5 107.059 1.50 +OG1 C19 C20 C15 119.451 1.50 +OG1 C19 C20 C21 118.003 1.50 +OG1 C15 C20 C21 122.545 1.50 +OG1 C20 C21 O4 117.783 2.26 +OG1 C20 C21 O3 117.783 2.26 +OG1 O4 C21 O3 124.433 2.43 +OG1 N6 C22 C17 180.000 3.00 +OG1 N2 C3 O1 119.779 1.50 +OG1 N2 C3 C2 114.215 1.50 +OG1 O1 C3 C2 126.005 2.09 +OG1 N4 C4 N2 116.846 1.50 +OG1 N4 C4 N1 119.994 1.50 +OG1 N2 C4 N1 123.160 1.50 +OG1 C2 C5 C6 106.644 1.50 +OG1 C2 C5 C7 126.957 3.00 +OG1 C6 C5 C7 126.399 3.00 +OG1 N3 C6 C5 109.697 1.50 +OG1 N3 C6 H7 124.890 1.50 +OG1 C5 C6 H7 125.413 2.18 +OG1 C8 C7 C5 113.998 3.00 +OG1 C8 C7 H8 108.643 1.50 +OG1 C8 C7 H9 108.643 1.50 +OG1 C5 C7 H8 108.729 1.50 +OG1 C5 C7 H9 108.729 1.50 +OG1 H8 C7 H9 107.647 1.50 +OG1 C13 C8 C9 118.103 1.50 +OG1 C13 C8 C7 120.948 1.50 +OG1 C9 C8 C7 120.948 1.50 +OG1 C10 C9 C8 121.058 1.50 +OG1 C10 C9 H10 119.516 1.50 +OG1 C8 C9 H10 119.425 1.50 +OG1 C4 N1 C1 113.870 1.50 +OG1 C4 N2 C3 125.232 1.50 +OG1 C4 N2 H11 118.072 2.97 +OG1 C3 N2 H11 116.696 3.00 +OG1 C1 N3 C6 108.298 1.50 +OG1 C1 N3 H12 125.605 1.50 +OG1 C6 N3 H12 126.097 1.50 +OG1 C4 N4 H13 119.712 3.00 +OG1 C4 N4 H14 119.712 3.00 +OG1 H13 N4 H14 120.576 3.00 +OG1 C15 N5 C14 126.941 3.00 +OG1 C15 N5 H15 115.921 3.00 +OG1 C14 N5 H15 117.145 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -225,115 +279,152 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -OG1 const_57 N1 C1 C2 C3 0.000 10.0 2 -OG1 const_41 C2 C1 N1 C4 0.000 10.0 2 -OG1 const_83 N1 C1 N3 C6 180.000 10.0 2 -OG1 const_38 C18 C19 C20 C21 180.000 10.0 2 -OG1 const_54 C1 C2 C3 O1 180.000 10.0 2 -OG1 const_64 C3 C2 C5 C7 0.000 10.0 2 -OG1 sp2_sp2_5 C19 C20 C21 O4 180.000 5.0 2 -OG1 const_51 O1 C3 N2 C4 180.000 10.0 2 -OG1 const_44 N4 C4 N1 C1 180.000 10.0 2 -OG1 const_47 N4 C4 N2 C3 180.000 10.0 2 -OG1 sp2_sp2_1 N2 C4 N4 H13 180.000 5.0 2 -OG1 const_67 C7 C5 C6 N3 180.000 10.0 2 -OG1 sp2_sp3_8 C2 C5 C7 C8 -90.000 10.0 6 -OG1 const_69 C5 C6 N3 C1 0.000 10.0 2 -OG1 sp2_sp3_2 C13 C8 C7 C5 -90.000 10.0 6 -OG1 const_sp2_sp2_2 C9 C10 C11 C14 180.000 5.0 2 -OG1 const_77 C11 C10 C9 C8 0.000 10.0 2 -OG1 const_19 C7 C8 C9 C10 180.000 10.0 2 -OG1 const_sp2_sp2_7 C14 C11 C12 C13 180.000 5.0 2 -OG1 sp2_sp2_18 C12 C11 C14 O2 0.000 5.0 2 -OG1 const_sp2_sp2_9 C11 C12 C13 C8 0.000 5.0 2 -OG1 const_14 C12 C13 C8 C7 180.000 10.0 2 -OG1 sp2_sp2_15 O2 C14 N5 C15 0.000 5.0 2 -OG1 const_76 N5 C15 C20 C21 0.000 10.0 2 -OG1 sp2_sp2_9 C16 C15 N5 C14 180.000 5.0 2 -OG1 const_23 N5 C15 C16 C17 180.000 10.0 2 -OG1 const_26 C15 C16 C17 C22 180.000 10.0 2 -OG1 other_tor_1 N6 C22 C17 C18 90.000 10.0 1 -OG1 const_31 C22 C17 C18 C19 180.000 10.0 2 -OG1 const_33 C17 C18 C19 C20 0.000 10.0 2 +OG1 const_0 N1 C1 C2 C3 0.000 0.0 1 +OG1 const_1 C2 C1 N1 C4 0.000 0.0 1 +OG1 const_2 N1 C1 N3 C6 180.000 0.0 1 +OG1 const_3 C18 C19 C20 C21 180.000 0.0 1 +OG1 const_4 C1 C2 C3 O1 180.000 0.0 1 +OG1 const_5 C3 C2 C5 C7 0.000 0.0 1 +OG1 sp2_sp2_1 C19 C20 C21 O4 180.000 5.0 2 +OG1 const_6 O1 C3 N2 C4 180.000 0.0 1 +OG1 const_7 N4 C4 N1 C1 180.000 0.0 1 +OG1 const_8 N4 C4 N2 C3 180.000 0.0 1 +OG1 sp2_sp2_2 N2 C4 N4 H13 180.000 5.0 2 +OG1 const_9 C7 C5 C6 N3 180.000 0.0 1 +OG1 sp2_sp3_1 C2 C5 C7 C8 -90.000 20.0 6 +OG1 const_10 C5 C6 N3 C1 0.000 0.0 1 +OG1 sp2_sp3_2 C13 C8 C7 C5 -90.000 20.0 6 +OG1 const_11 C9 C10 C11 C14 180.000 0.0 1 +OG1 const_12 C11 C10 C9 C8 0.000 0.0 1 +OG1 const_13 C7 C8 C9 C10 180.000 0.0 1 +OG1 const_14 C14 C11 C12 C13 180.000 0.0 1 +OG1 sp2_sp2_3 C12 C11 C14 O2 0.000 5.0 2 +OG1 const_15 C11 C12 C13 C8 0.000 0.0 1 +OG1 const_16 C12 C13 C8 C7 180.000 0.0 1 +OG1 sp2_sp2_4 O2 C14 N5 C15 0.000 5.0 2 +OG1 const_17 N5 C15 C20 C21 0.000 0.0 1 +OG1 sp2_sp2_5 C16 C15 N5 C14 180.000 5.0 2 +OG1 const_18 N5 C15 C16 C17 180.000 0.0 1 +OG1 const_19 C15 C16 C17 C22 180.000 0.0 1 +OG1 const_20 C22 C17 C18 C19 180.000 0.0 1 +OG1 const_21 C17 C18 C19 C20 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -OG1 plan-1 C1 0.020 -OG1 plan-1 C2 0.020 -OG1 plan-1 C3 0.020 -OG1 plan-1 C4 0.020 -OG1 plan-1 C5 0.020 -OG1 plan-1 C6 0.020 -OG1 plan-1 C7 0.020 -OG1 plan-1 H11 0.020 -OG1 plan-1 H12 0.020 -OG1 plan-1 H7 0.020 -OG1 plan-1 N1 0.020 -OG1 plan-1 N2 0.020 -OG1 plan-1 N3 0.020 -OG1 plan-1 N4 0.020 -OG1 plan-1 O1 0.020 -OG1 plan-2 C15 0.020 -OG1 plan-2 C16 0.020 -OG1 plan-2 C17 0.020 -OG1 plan-2 C18 0.020 -OG1 plan-2 C19 0.020 -OG1 plan-2 C20 0.020 -OG1 plan-2 C21 0.020 -OG1 plan-2 C22 0.020 -OG1 plan-2 H4 0.020 -OG1 plan-2 H5 0.020 -OG1 plan-2 H6 0.020 -OG1 plan-2 N5 0.020 -OG1 plan-3 C10 0.020 -OG1 plan-3 C11 0.020 -OG1 plan-3 C12 0.020 -OG1 plan-3 C13 0.020 -OG1 plan-3 C14 0.020 -OG1 plan-3 C7 0.020 -OG1 plan-3 C8 0.020 -OG1 plan-3 C9 0.020 -OG1 plan-3 H1 0.020 -OG1 plan-3 H10 0.020 -OG1 plan-3 H2 0.020 -OG1 plan-3 H3 0.020 -OG1 plan-4 C11 0.020 -OG1 plan-4 C14 0.020 -OG1 plan-4 N5 0.020 -OG1 plan-4 O2 0.020 -OG1 plan-5 C20 0.020 -OG1 plan-5 C21 0.020 -OG1 plan-5 O3 0.020 -OG1 plan-5 O4 0.020 -OG1 plan-6 C4 0.020 -OG1 plan-6 H13 0.020 -OG1 plan-6 H14 0.020 -OG1 plan-6 N4 0.020 -OG1 plan-7 C14 0.020 -OG1 plan-7 C15 0.020 -OG1 plan-7 H15 0.020 -OG1 plan-7 N5 0.020 +OG1 plan-1 C1 0.020 +OG1 plan-1 C2 0.020 +OG1 plan-1 C3 0.020 +OG1 plan-1 C4 0.020 +OG1 plan-1 C5 0.020 +OG1 plan-1 H11 0.020 +OG1 plan-1 N1 0.020 +OG1 plan-1 N2 0.020 +OG1 plan-1 N3 0.020 +OG1 plan-1 N4 0.020 +OG1 plan-1 O1 0.020 +OG1 plan-2 C1 0.020 +OG1 plan-2 C2 0.020 +OG1 plan-2 C3 0.020 +OG1 plan-2 C5 0.020 +OG1 plan-2 C6 0.020 +OG1 plan-2 C7 0.020 +OG1 plan-2 H12 0.020 +OG1 plan-2 H7 0.020 +OG1 plan-2 N1 0.020 +OG1 plan-2 N3 0.020 +OG1 plan-3 C15 0.020 +OG1 plan-3 C16 0.020 +OG1 plan-3 C17 0.020 +OG1 plan-3 C18 0.020 +OG1 plan-3 C19 0.020 +OG1 plan-3 C20 0.020 +OG1 plan-3 C21 0.020 +OG1 plan-3 C22 0.020 +OG1 plan-3 H4 0.020 +OG1 plan-3 H5 0.020 +OG1 plan-3 H6 0.020 +OG1 plan-3 N5 0.020 +OG1 plan-4 C10 0.020 +OG1 plan-4 C11 0.020 +OG1 plan-4 C12 0.020 +OG1 plan-4 C13 0.020 +OG1 plan-4 C14 0.020 +OG1 plan-4 C7 0.020 +OG1 plan-4 C8 0.020 +OG1 plan-4 C9 0.020 +OG1 plan-4 H1 0.020 +OG1 plan-4 H10 0.020 +OG1 plan-4 H2 0.020 +OG1 plan-4 H3 0.020 +OG1 plan-5 C11 0.020 +OG1 plan-5 C14 0.020 +OG1 plan-5 N5 0.020 +OG1 plan-5 O2 0.020 +OG1 plan-6 C20 0.020 +OG1 plan-6 C21 0.020 +OG1 plan-6 O3 0.020 +OG1 plan-6 O4 0.020 +OG1 plan-7 C4 0.020 +OG1 plan-7 H13 0.020 +OG1 plan-7 H14 0.020 +OG1 plan-7 N4 0.020 +OG1 plan-8 C14 0.020 +OG1 plan-8 C15 0.020 +OG1 plan-8 H15 0.020 +OG1 plan-8 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +OG1 ring-1 C1 YES +OG1 ring-1 C2 YES +OG1 ring-1 C3 YES +OG1 ring-1 C4 YES +OG1 ring-1 N1 YES +OG1 ring-1 N2 YES +OG1 ring-2 C1 YES +OG1 ring-2 C2 YES +OG1 ring-2 C5 YES +OG1 ring-2 C6 YES +OG1 ring-2 N3 YES +OG1 ring-3 C15 YES +OG1 ring-3 C16 YES +OG1 ring-3 C17 YES +OG1 ring-3 C18 YES +OG1 ring-3 C19 YES +OG1 ring-3 C20 YES +OG1 ring-4 C10 YES +OG1 ring-4 C11 YES +OG1 ring-4 C12 YES +OG1 ring-4 C13 YES +OG1 ring-4 C8 YES +OG1 ring-4 C9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -OG1 SMILES ACDLabs 12.01 c14c(c(cn1)Cc2ccc(cc2)C(Nc3cc(ccc3C(=O)O)C#N)=O)C(=O)NC(=N4)N -OG1 InChI InChI 1.03 InChI=1S/C22H16N6O4/c23-9-12-3-6-15(21(31)32)16(8-12)26-19(29)13-4-1-11(2-5-13)7-14-10-25-18-17(14)20(30)28-22(24)27-18/h1-6,8,10H,7H2,(H,26,29)(H,31,32)(H4,24,25,27,28,30) -OG1 InChIKey InChI 1.03 MEWIMDIPLNOYGN-UHFFFAOYSA-N -OG1 SMILES_CANONICAL CACTVS 3.385 NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4cc(ccc4C(O)=O)C#N)c2C(=O)N1 -OG1 SMILES CACTVS 3.385 NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4cc(ccc4C(O)=O)C#N)c2C(=O)N1 -OG1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)Nc4cc(ccc4C(=O)O)C#N -OG1 SMILES "OpenEye OEToolkits" 2.0.7 c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)Nc4cc(ccc4C(=O)O)C#N +OG1 SMILES ACDLabs 12.01 "c14c(c(cn1)Cc2ccc(cc2)C(Nc3cc(ccc3C(=O)O)C#N)=O)C(=O)NC(=N4)N" +OG1 InChI InChI 1.03 "InChI=1S/C22H16N6O4/c23-9-12-3-6-15(21(31)32)16(8-12)26-19(29)13-4-1-11(2-5-13)7-14-10-25-18-17(14)20(30)28-22(24)27-18/h1-6,8,10H,7H2,(H,26,29)(H,31,32)(H4,24,25,27,28,30)" +OG1 InChIKey InChI 1.03 MEWIMDIPLNOYGN-UHFFFAOYSA-N +OG1 SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4cc(ccc4C(O)=O)C#N)c2C(=O)N1" +OG1 SMILES CACTVS 3.385 "NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4cc(ccc4C(O)=O)C#N)c2C(=O)N1" +OG1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)Nc4cc(ccc4C(=O)O)C#N" +OG1 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)Nc4cc(ccc4C(=O)O)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -OG1 acedrg 243 "dictionary generator" -OG1 acedrg_database 11 "data source" -OG1 rdkit 2017.03.2 "Chemoinformatics tool" -OG1 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OG1 acedrg 326 "dictionary generator" +OG1 acedrg_database 12 "data source" +OG1 rdkit 2023.03.3 "Chemoinformatics tool" +OG1 servalcat 0.4.120 'optimization tool' diff --git a/o/OLW.cif b/o/OLW.cif index bc854bd00..07a6137a0 100644 --- a/o/OLW.cif +++ b/o/OLW.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,109 +7,155 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -OLW OLW 3-[({2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}amino)methyl]benzonitrile NON-POLYMER 39 23 . -# +OLW OLW "3-[({2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}amino)methyl]benzonitrile" NON-POLYMER 39 23 . + data_comp_OLW -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OLW N01 N NRD5 0 10.211 0.865 59.148 -OLW C02 C CR15 0 11.467 1.005 58.789 -OLW N03 N NR5 0 12.282 1.135 59.869 -OLW C04 C CR15 0 11.470 1.067 60.974 -OLW C05 C CR15 0 10.216 0.903 60.516 -OLW "C1'" C CR6 0 18.605 6.030 55.475 -OLW N11 N NRD6 0 14.373 0.752 60.861 -OLW C12 C CR6 0 13.686 1.302 59.860 -OLW N13 N NRD6 0 14.213 1.994 58.854 -OLW C14 C CR6 0 15.550 2.159 58.831 -OLW C15 C CR16 0 16.343 1.623 59.833 -OLW C16 C CR16 0 15.705 0.920 60.838 -OLW C17 C CH2 0 16.120 2.944 57.681 -OLW C18 C CH2 0 16.251 4.433 57.988 -OLW N19 N NT1 0 16.701 5.205 56.815 -OLW "C2'" C CR16 0 19.032 7.301 55.831 -OLW C20 C CH2 0 18.121 5.061 56.527 -OLW "C3'" C CR6 0 19.480 8.199 54.866 -OLW "C4'" C CR16 0 19.504 7.829 53.529 -OLW "C5'" C CR16 0 19.080 6.563 53.169 -OLW "C6'" C CR16 0 18.634 5.669 54.133 -OLW "C7'" C CSP 0 19.914 9.507 55.260 -OLW "N8'" N NSP 0 20.238 10.566 55.570 -OLW H02 H H 0 11.765 1.017 57.900 -OLW H04 H H 0 11.746 1.124 61.868 -OLW H05 H H 0 9.447 0.826 61.054 -OLW H15 H H 0 17.279 1.735 59.824 -OLW H16 H H 0 16.223 0.545 61.532 -OLW H17 H H 0 15.542 2.831 56.894 -OLW H17A H H 0 17.006 2.585 57.457 -OLW H18 H H 0 16.887 4.555 58.726 -OLW H18A H H 0 15.379 4.776 58.282 -OLW HN19 H H 0 16.530 6.065 56.975 -OLW "H2'" H H 0 19.016 7.556 56.740 -OLW H20 H H 0 18.634 5.205 57.351 -OLW H20A H H 0 18.294 4.146 56.220 -OLW "H4'" H H 0 19.805 8.430 52.871 -OLW "H5'" H H 0 19.094 6.307 52.267 -OLW "H6'" H H 0 18.347 4.807 53.875 +OLW N01 N01 N N20 0 10.131 1.208 59.289 +OLW C02 C02 C CR15 0 11.355 1.504 58.959 +OLW N03 N03 N NH0 0 12.249 1.141 59.942 +OLW C04 C04 C CR15 0 11.485 0.573 60.954 +OLW C05 C05 C CR15 0 10.211 0.629 60.529 +OLW "C1'" C1' C CR6 0 18.800 6.056 55.459 +OLW N11 N11 N N20 0 14.319 0.885 60.983 +OLW C12 C12 C CR6 0 13.641 1.309 59.919 +OLW N13 N13 N N20 0 14.165 1.877 58.836 +OLW C14 C14 C CR6 0 15.505 2.041 58.808 +OLW C15 C15 C CR16 0 16.289 1.628 59.872 +OLW C16 C16 C CR16 0 15.645 1.052 60.946 +OLW C17 C17 C CH2 0 16.084 2.685 57.577 +OLW C18 C18 C CH2 0 16.288 4.191 57.720 +OLW N19 N19 N N31 0 16.916 4.775 56.508 +OLW "C2'" C2' C CR16 0 19.180 7.332 55.827 +OLW C20 C20 C CH2 0 18.385 5.037 56.498 +OLW "C3'" C3' C CR6 0 19.557 8.259 54.865 +OLW "C4'" C4' C CR16 0 19.554 7.919 53.524 +OLW "C5'" C5' C CR16 0 19.172 6.645 53.156 +OLW "C6'" C6' C CR16 0 18.797 5.722 54.116 +OLW "C7'" C7' C CSP 0 19.952 9.582 55.271 +OLW "N8'" N8' N NSP 0 20.265 10.633 55.594 +OLW H02 H02 H H 0 11.597 1.918 58.145 +OLW H04 H04 H H 0 11.792 0.218 61.775 +OLW H05 H05 H H 0 9.468 0.315 61.012 +OLW H15 H15 H H 0 17.225 1.741 59.858 +OLW H16 H16 H H 0 16.154 0.767 61.674 +OLW H17 H17 H H 0 15.487 2.522 56.818 +OLW H17A H17A H H 0 16.947 2.270 57.373 +OLW H18 H18 H H 0 16.848 4.368 58.507 +OLW H18A H18A H H 0 15.418 4.619 57.867 +OLW HN19 HN19 H H 0 16.480 5.528 56.325 +OLW "H2'" H2' H H 0 19.185 7.570 56.741 +OLW H20 H20 H H 0 18.665 5.350 57.388 +OLW H20A H20A H H 0 18.854 4.191 56.320 +OLW "H4'" H4' H H 0 19.809 8.547 52.868 +OLW "H5'" H5' H H 0 19.167 6.404 52.249 +OLW "H6'" H6' H H 0 18.538 4.853 53.853 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OLW N01 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|H<1>} +OLW C02 C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(H){2|H<1>,2|N<2>} +OLW N03 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]N[6a]2){1|H<1>,2|C<3>} +OLW C04 C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|N<2>} +OLW C05 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>} +OLW "C1'" C[6a](C[6a]C[6a]H)2(CHHN){1|C<2>,1|C<3>,1|H<1>} +OLW N11 N[6a](C[6a]N[5a]N[6a])(C[6a]C[6a]H){1|H<1>,3|C<3>} +OLW C12 C[6a](N[5a]C[5a]2)(N[6a]C[6a])2{1|C<4>,1|N<2>,2|C<3>,3|H<1>} +OLW N13 N[6a](C[6a]N[5a]N[6a])(C[6a]C[6a]C){1|H<1>,3|C<3>} +OLW C14 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|H<1>,1|N<2>,1|N<3>} +OLW C15 C[6a](C[6a]N[6a]C)(C[6a]N[6a]H)(H){1|C<3>} +OLW C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<4>,1|N<2>,1|N<3>} +OLW C17 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +OLW C18 C(CC[6a]HH)(NCH)(H)2 +OLW N19 N(CC[6a]HH)(CCHH)(H) +OLW "C2'" C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +OLW C20 C(C[6a]C[6a]2)(NCH)(H)2 +OLW "C3'" C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|H<1>} +OLW "C4'" C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +OLW "C5'" C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|C<4>} +OLW "C6'" C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +OLW "C7'" C(C[6a]C[6a]2)(N) +OLW "N8'" N(CC[6a]) +OLW H02 H(C[5a]N[5a]2) +OLW H04 H(C[5a]C[5a]N[5a]) +OLW H05 H(C[5a]C[5a]N[5a]) +OLW H15 H(C[6a]C[6a]2) +OLW H16 H(C[6a]C[6a]N[6a]) +OLW H17 H(CC[6a]CH) +OLW H17A H(CC[6a]CH) +OLW H18 H(CCHN) +OLW H18A H(CCHN) +OLW HN19 H(NCC) +OLW "H2'" H(C[6a]C[6a]2) +OLW H20 H(CC[6a]HN) +OLW H20A H(CC[6a]HN) +OLW "H4'" H(C[6a]C[6a]2) +OLW "H5'" H(C[6a]C[6a]2) +OLW "H6'" H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OLW N01 C02 DOUBLE y 1.312 0.0122 1.312 0.0122 -OLW N01 C05 SINGLE y 1.369 0.0161 1.369 0.0161 -OLW C02 N03 SINGLE y 1.356 0.0130 1.356 0.0130 -OLW N03 C04 SINGLE y 1.373 0.0139 1.373 0.0139 -OLW N03 C12 SINGLE n 1.411 0.0100 1.411 0.0100 -OLW C04 C05 DOUBLE y 1.348 0.0141 1.348 0.0141 -OLW "C1'" "C2'" DOUBLE y 1.385 0.0100 1.385 0.0100 -OLW "C1'" C20 SINGLE n 1.509 0.0100 1.509 0.0100 -OLW "C1'" "C6'" SINGLE y 1.386 0.0100 1.386 0.0100 -OLW N11 C12 DOUBLE y 1.327 0.0100 1.327 0.0100 -OLW N11 C16 SINGLE y 1.338 0.0100 1.338 0.0100 -OLW C12 N13 SINGLE y 1.325 0.0100 1.325 0.0100 -OLW N13 C14 DOUBLE y 1.344 0.0100 1.344 0.0100 -OLW C14 C15 SINGLE y 1.379 0.0162 1.379 0.0162 -OLW C14 C17 SINGLE n 1.504 0.0100 1.504 0.0100 -OLW C15 C16 DOUBLE y 1.375 0.0149 1.375 0.0149 -OLW C17 C18 SINGLE n 1.525 0.0180 1.525 0.0180 -OLW C18 N19 SINGLE n 1.471 0.0137 1.471 0.0137 -OLW N19 C20 SINGLE n 1.454 0.0100 1.454 0.0100 -OLW "C2'" "C3'" SINGLE y 1.389 0.0100 1.389 0.0100 -OLW "C3'" "C4'" DOUBLE y 1.384 0.0119 1.384 0.0119 -OLW "C3'" "C7'" SINGLE n 1.433 0.0140 1.433 0.0140 -OLW "C4'" "C5'" SINGLE y 1.377 0.0109 1.377 0.0109 -OLW "C5'" "C6'" DOUBLE y 1.383 0.0105 1.383 0.0105 -OLW "C7'" "N8'" TRIPLE n 1.149 0.0200 1.149 0.0200 -OLW C02 H02 SINGLE n 1.082 0.0130 0.938 0.0161 -OLW C04 H04 SINGLE n 1.082 0.0130 0.937 0.0117 -OLW C05 H05 SINGLE n 1.082 0.0130 0.942 0.0172 -OLW C15 H15 SINGLE n 1.082 0.0130 0.943 0.0168 -OLW C16 H16 SINGLE n 1.082 0.0130 0.944 0.0100 -OLW C17 H17 SINGLE n 1.089 0.0100 0.982 0.0148 -OLW C17 H17A SINGLE n 1.089 0.0100 0.982 0.0148 -OLW C18 H18 SINGLE n 1.089 0.0100 0.982 0.0143 -OLW C18 H18A SINGLE n 1.089 0.0100 0.982 0.0143 -OLW N19 HN19 SINGLE n 1.036 0.0160 0.890 0.0200 -OLW "C2'" "H2'" SINGLE n 1.082 0.0130 0.944 0.0123 -OLW C20 H20 SINGLE n 1.089 0.0100 0.981 0.0172 -OLW C20 H20A SINGLE n 1.089 0.0100 0.981 0.0172 -OLW "C4'" "H4'" SINGLE n 1.082 0.0130 0.941 0.0168 -OLW "C5'" "H5'" SINGLE n 1.082 0.0130 0.938 0.0101 -OLW "C6'" "H6'" SINGLE n 1.082 0.0130 0.944 0.0174 +OLW N01 C02 DOUBLE y 1.302 0.0100 1.302 0.0100 +OLW N01 C05 SINGLE y 1.371 0.0192 1.371 0.0192 +OLW C02 N03 SINGLE y 1.375 0.0100 1.375 0.0100 +OLW N03 C04 SINGLE y 1.387 0.0100 1.387 0.0100 +OLW N03 C12 SINGLE n 1.396 0.0100 1.396 0.0100 +OLW C04 C05 DOUBLE y 1.344 0.0100 1.344 0.0100 +OLW "C1'" "C2'" DOUBLE y 1.379 0.0109 1.379 0.0109 +OLW "C1'" C20 SINGLE n 1.511 0.0100 1.511 0.0100 +OLW "C1'" "C6'" SINGLE y 1.382 0.0157 1.382 0.0157 +OLW N11 C12 DOUBLE y 1.326 0.0100 1.326 0.0100 +OLW N11 C16 SINGLE y 1.337 0.0100 1.337 0.0100 +OLW C12 N13 SINGLE y 1.325 0.0100 1.325 0.0100 +OLW N13 C14 DOUBLE y 1.349 0.0188 1.349 0.0188 +OLW C14 C15 SINGLE y 1.387 0.0100 1.387 0.0100 +OLW C14 C17 SINGLE n 1.503 0.0100 1.503 0.0100 +OLW C15 C16 DOUBLE y 1.381 0.0100 1.381 0.0100 +OLW C17 C18 SINGLE n 1.522 0.0182 1.522 0.0182 +OLW C18 N19 SINGLE n 1.464 0.0200 1.464 0.0200 +OLW N19 C20 SINGLE n 1.471 0.0194 1.471 0.0194 +OLW "C2'" "C3'" SINGLE y 1.388 0.0100 1.388 0.0100 +OLW "C3'" "C4'" DOUBLE y 1.384 0.0100 1.384 0.0100 +OLW "C3'" "C7'" SINGLE n 1.440 0.0100 1.440 0.0100 +OLW "C4'" "C5'" SINGLE y 1.380 0.0112 1.380 0.0112 +OLW "C5'" "C6'" DOUBLE y 1.383 0.0130 1.383 0.0130 +OLW "C7'" "N8'" TRIPLE n 1.143 0.0104 1.143 0.0104 +OLW C02 H02 SINGLE n 1.085 0.0150 0.945 0.0100 +OLW C04 H04 SINGLE n 1.085 0.0150 0.945 0.0100 +OLW C05 H05 SINGLE n 1.085 0.0150 0.940 0.0145 +OLW C15 H15 SINGLE n 1.085 0.0150 0.943 0.0169 +OLW C16 H16 SINGLE n 1.085 0.0150 0.933 0.0100 +OLW C17 H17 SINGLE n 1.092 0.0100 0.979 0.0139 +OLW C17 H17A SINGLE n 1.092 0.0100 0.979 0.0139 +OLW C18 H18 SINGLE n 1.092 0.0100 0.981 0.0146 +OLW C18 H18A SINGLE n 1.092 0.0100 0.981 0.0146 +OLW N19 HN19 SINGLE n 1.018 0.0520 0.885 0.0200 +OLW "C2'" "H2'" SINGLE n 1.085 0.0150 0.945 0.0132 +OLW C20 H20 SINGLE n 1.092 0.0100 0.983 0.0132 +OLW C20 H20A SINGLE n 1.092 0.0100 0.983 0.0132 +OLW "C4'" "H4'" SINGLE n 1.085 0.0150 0.943 0.0163 +OLW "C5'" "H5'" SINGLE n 1.085 0.0150 0.938 0.0100 +OLW "C6'" "H6'" SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -118,73 +163,74 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OLW C02 N01 C05 105.068 1.50 -OLW N01 C02 N03 111.050 1.50 -OLW N01 C02 H02 124.513 1.50 -OLW N03 C02 H02 124.438 1.50 -OLW C02 N03 C04 106.535 1.50 -OLW C02 N03 C12 126.733 2.43 -OLW C04 N03 C12 126.733 2.43 -OLW N03 C04 C05 106.775 1.50 -OLW N03 C04 H04 125.978 1.79 -OLW C05 C04 H04 127.247 1.50 -OLW N01 C05 C04 110.572 1.50 -OLW N01 C05 H05 124.371 1.50 -OLW C04 C05 H05 125.057 1.50 -OLW "C2'" "C1'" C20 120.602 1.50 -OLW "C2'" "C1'" "C6'" 118.657 1.50 -OLW C20 "C1'" "C6'" 120.741 1.50 -OLW C12 N11 C16 115.628 1.50 -OLW N03 C12 N11 117.260 1.50 -OLW N03 C12 N13 117.260 1.50 -OLW N11 C12 N13 125.480 1.50 -OLW C12 N13 C14 117.964 1.50 -OLW N13 C14 C15 120.982 1.50 -OLW N13 C14 C17 116.519 1.50 -OLW C15 C14 C17 122.499 1.50 -OLW C14 C15 C16 117.762 1.50 -OLW C14 C15 H15 120.757 1.50 -OLW C16 C15 H15 121.481 1.50 -OLW N11 C16 C15 122.185 1.50 -OLW N11 C16 H16 118.891 1.50 -OLW C15 C16 H16 118.924 1.50 -OLW C14 C17 C18 112.879 2.31 -OLW C14 C17 H17 109.143 1.50 -OLW C14 C17 H17A 109.143 1.50 -OLW C18 C17 H17 108.867 1.50 -OLW C18 C17 H17A 108.867 1.50 -OLW H17 C17 H17A 107.872 1.50 -OLW C17 C18 N19 111.644 2.18 -OLW C17 C18 H18 109.260 1.50 -OLW C17 C18 H18A 109.260 1.50 -OLW N19 C18 H18 109.402 1.50 -OLW N19 C18 H18A 109.402 1.50 -OLW H18 C18 H18A 108.162 1.50 -OLW C18 N19 C20 112.912 1.50 -OLW C18 N19 HN19 108.280 3.00 -OLW C20 N19 HN19 107.963 3.00 -OLW "C1'" "C2'" "C3'" 121.202 1.50 -OLW "C1'" "C2'" "H2'" 119.062 1.50 -OLW "C3'" "C2'" "H2'" 119.737 1.50 -OLW "C1'" C20 N19 112.480 1.50 -OLW "C1'" C20 H20 109.073 1.50 -OLW "C1'" C20 H20A 109.073 1.50 -OLW N19 C20 H20 108.965 1.50 -OLW N19 C20 H20A 108.965 1.50 -OLW H20 C20 H20A 107.860 1.50 -OLW "C2'" "C3'" "C4'" 120.474 1.50 -OLW "C2'" "C3'" "C7'" 119.533 1.50 -OLW "C4'" "C3'" "C7'" 119.993 1.50 -OLW "C3'" "C4'" "C5'" 119.193 1.50 -OLW "C3'" "C4'" "H4'" 120.644 1.50 -OLW "C5'" "C4'" "H4'" 120.163 1.50 -OLW "C4'" "C5'" "C6'" 120.102 1.50 -OLW "C4'" "C5'" "H5'" 119.949 1.50 -OLW "C6'" "C5'" "H5'" 119.949 1.50 -OLW "C1'" "C6'" "C5'" 120.372 1.50 -OLW "C1'" "C6'" "H6'" 119.777 1.50 -OLW "C5'" "C6'" "H6'" 119.850 1.50 -OLW "C3'" "C7'" "N8'" 177.968 1.50 +OLW C02 N01 C05 105.626 2.77 +OLW N01 C02 N03 111.882 1.50 +OLW N01 C02 H02 124.143 1.50 +OLW N03 C02 H02 123.975 1.50 +OLW C02 N03 C04 106.764 1.50 +OLW C02 N03 C12 126.117 1.50 +OLW C04 N03 C12 127.118 1.50 +OLW N03 C04 C05 105.450 1.50 +OLW N03 C04 H04 127.387 1.50 +OLW C05 C04 H04 127.162 2.12 +OLW N01 C05 C04 110.277 2.58 +OLW N01 C05 H05 124.613 2.79 +OLW C04 C05 H05 125.110 1.50 +OLW "C2'" "C1'" C20 120.745 1.50 +OLW "C2'" "C1'" "C6'" 118.894 1.50 +OLW C20 "C1'" "C6'" 120.360 1.67 +OLW C12 N11 C16 114.985 1.50 +OLW N03 C12 N11 117.437 1.50 +OLW N03 C12 N13 116.929 1.50 +OLW N11 C12 N13 125.633 1.50 +OLW C12 N13 C14 116.287 1.50 +OLW N13 C14 C15 121.699 1.50 +OLW N13 C14 C17 116.291 2.16 +OLW C15 C14 C17 122.010 1.86 +OLW C14 C15 C16 118.503 1.50 +OLW C14 C15 H15 120.389 1.50 +OLW C16 C15 H15 121.109 1.50 +OLW N11 C16 C15 122.893 1.50 +OLW N11 C16 H16 118.519 1.50 +OLW C15 C16 H16 118.588 1.50 +OLW C14 C17 C18 113.550 3.00 +OLW C14 C17 H17 109.126 1.50 +OLW C14 C17 H17A 109.126 1.50 +OLW C18 C17 H17 108.734 1.50 +OLW C18 C17 H17A 108.734 1.50 +OLW H17 C17 H17A 107.895 1.50 +OLW C17 C18 N19 110.731 2.06 +OLW C17 C18 H18 109.292 1.50 +OLW C17 C18 H18A 109.292 1.50 +OLW N19 C18 H18 109.328 1.50 +OLW N19 C18 H18A 109.328 1.50 +OLW H18 C18 H18A 108.141 1.50 +OLW C18 N19 C20 112.626 3.00 +OLW C18 N19 HN19 108.653 3.00 +OLW C20 N19 HN19 109.678 3.00 +OLW "C1'" "C2'" "C3'" 120.438 1.50 +OLW "C1'" "C2'" "H2'" 119.408 1.50 +OLW "C3'" "C2'" "H2'" 120.154 1.50 +OLW "C1'" C20 N19 112.779 2.41 +OLW "C1'" C20 H20 109.042 1.50 +OLW "C1'" C20 H20A 109.042 1.50 +OLW N19 C20 H20 108.872 1.50 +OLW N19 C20 H20A 108.872 1.50 +OLW H20 C20 H20A 107.905 1.50 +OLW "C2'" "C3'" "C4'" 120.648 1.50 +OLW "C2'" "C3'" "C7'" 119.438 1.50 +OLW "C4'" "C3'" "C7'" 119.914 1.50 +OLW "C3'" "C4'" "C5'" 119.179 1.50 +OLW "C3'" "C4'" "H4'" 120.625 1.50 +OLW "C5'" "C4'" "H4'" 120.196 1.50 +OLW "C4'" "C5'" "C6'" 120.288 1.50 +OLW "C4'" "C5'" "H5'" 119.856 1.50 +OLW "C6'" "C5'" "H5'" 119.856 1.50 +OLW "C1'" "C6'" "C5'" 120.552 1.50 +OLW "C1'" "C6'" "H6'" 119.687 1.50 +OLW "C5'" "C6'" "H6'" 119.761 1.50 +OLW "C3'" "C7'" "N8'" 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -195,30 +241,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -OLW const_sp2_sp2_1 N03 C02 N01 C05 0.000 5.0 2 -OLW const_49 C04 C05 N01 C02 0.000 10.0 2 -OLW const_45 C14 C15 C16 N11 0.000 10.0 2 -OLW sp3_sp3_1 C14 C17 C18 N19 180.000 10.0 3 -OLW sp3_sp3_10 C17 C18 N19 C20 180.000 10.0 3 -OLW sp3_sp3_17 "C1'" C20 N19 C18 -60.000 10.0 3 -OLW const_20 "C1'" "C2'" "C3'" "C7'" 180.000 10.0 2 -OLW const_25 "C7'" "C3'" "C4'" "C5'" 180.000 10.0 2 -OLW other_tor_1 "N8'" "C7'" "C3'" "C2'" 90.000 10.0 1 -OLW const_27 "C3'" "C4'" "C5'" "C6'" 0.000 10.0 2 -OLW const_31 "C4'" "C5'" "C6'" "C1'" 0.000 10.0 2 -OLW const_sp2_sp2_3 N01 C02 N03 C04 0.000 5.0 2 -OLW const_sp2_sp2_7 C05 C04 N03 C02 0.000 5.0 2 -OLW sp2_sp2_1 N11 C12 N03 C02 180.000 5.0 2 -OLW const_11 N03 C04 C05 N01 0.000 10.0 2 -OLW const_17 C20 "C1'" "C2'" "C3'" 180.000 10.0 2 -OLW sp2_sp3_2 "C2'" "C1'" C20 N19 -90.000 10.0 6 -OLW const_53 C20 "C1'" "C6'" "C5'" 180.000 10.0 2 -OLW const_55 C15 C16 N11 C12 0.000 10.0 2 -OLW const_36 N03 C12 N11 C16 180.000 10.0 2 -OLW const_38 N03 C12 N13 C14 180.000 10.0 2 -OLW const_40 C17 C14 N13 C12 180.000 10.0 2 -OLW const_43 C17 C14 C15 C16 180.000 10.0 2 -OLW sp2_sp3_8 N13 C14 C17 C18 -90.000 10.0 6 +OLW const_0 N03 C02 N01 C05 0.000 0.0 1 +OLW const_1 C04 C05 N01 C02 0.000 0.0 1 +OLW const_2 C14 C15 C16 N11 0.000 0.0 1 +OLW sp3_sp3_1 C14 C17 C18 N19 180.000 10.0 3 +OLW sp3_sp3_2 C17 C18 N19 C20 180.000 10.0 3 +OLW sp3_sp3_3 "C1'" C20 N19 C18 -60.000 10.0 3 +OLW const_3 "C1'" "C2'" "C3'" "C7'" 180.000 0.0 1 +OLW const_4 "C7'" "C3'" "C4'" "C5'" 180.000 0.0 1 +OLW const_5 "C3'" "C4'" "C5'" "C6'" 0.000 0.0 1 +OLW const_6 "C4'" "C5'" "C6'" "C1'" 0.000 0.0 1 +OLW const_7 N01 C02 N03 C04 0.000 0.0 1 +OLW const_8 C05 C04 N03 C02 0.000 0.0 1 +OLW sp2_sp2_1 N11 C12 N03 C02 180.000 5.0 2 +OLW const_9 N03 C04 C05 N01 0.000 0.0 1 +OLW const_10 C20 "C1'" "C2'" "C3'" 180.000 0.0 1 +OLW sp2_sp3_1 "C2'" "C1'" C20 N19 -90.000 20.0 6 +OLW const_11 C20 "C1'" "C6'" "C5'" 180.000 0.0 1 +OLW const_12 C15 C16 N11 C12 0.000 0.0 1 +OLW const_13 N03 C12 N11 C16 180.000 0.0 1 +OLW const_14 N03 C12 N13 C14 180.000 0.0 1 +OLW const_15 C17 C14 N13 C12 180.000 0.0 1 +OLW const_16 C17 C14 C15 C16 180.000 0.0 1 +OLW sp2_sp3_2 N13 C14 C17 C18 -90.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -227,62 +273,88 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -OLW chir_1 N19 C20 C18 HN19 both +OLW chir_1 N19 C20 C18 HN19 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -OLW plan-1 C02 0.020 -OLW plan-1 C04 0.020 -OLW plan-1 C05 0.020 -OLW plan-1 C12 0.020 -OLW plan-1 H02 0.020 -OLW plan-1 H04 0.020 -OLW plan-1 H05 0.020 -OLW plan-1 N01 0.020 -OLW plan-1 N03 0.020 -OLW plan-2 C12 0.020 -OLW plan-2 C14 0.020 -OLW plan-2 C15 0.020 -OLW plan-2 C16 0.020 -OLW plan-2 C17 0.020 -OLW plan-2 H15 0.020 -OLW plan-2 H16 0.020 -OLW plan-2 N03 0.020 -OLW plan-2 N11 0.020 -OLW plan-2 N13 0.020 -OLW plan-3 "C1'" 0.020 -OLW plan-3 "C2'" 0.020 -OLW plan-3 C20 0.020 -OLW plan-3 "C3'" 0.020 -OLW plan-3 "C4'" 0.020 -OLW plan-3 "C5'" 0.020 -OLW plan-3 "C6'" 0.020 -OLW plan-3 "C7'" 0.020 -OLW plan-3 "H2'" 0.020 -OLW plan-3 "H4'" 0.020 -OLW plan-3 "H5'" 0.020 -OLW plan-3 "H6'" 0.020 +OLW plan-1 C02 0.020 +OLW plan-1 C04 0.020 +OLW plan-1 C05 0.020 +OLW plan-1 C12 0.020 +OLW plan-1 H02 0.020 +OLW plan-1 H04 0.020 +OLW plan-1 H05 0.020 +OLW plan-1 N01 0.020 +OLW plan-1 N03 0.020 +OLW plan-2 C12 0.020 +OLW plan-2 C14 0.020 +OLW plan-2 C15 0.020 +OLW plan-2 C16 0.020 +OLW plan-2 C17 0.020 +OLW plan-2 H15 0.020 +OLW plan-2 H16 0.020 +OLW plan-2 N03 0.020 +OLW plan-2 N11 0.020 +OLW plan-2 N13 0.020 +OLW plan-3 "C1'" 0.020 +OLW plan-3 "C2'" 0.020 +OLW plan-3 C20 0.020 +OLW plan-3 "C3'" 0.020 +OLW plan-3 "C4'" 0.020 +OLW plan-3 "C5'" 0.020 +OLW plan-3 "C6'" 0.020 +OLW plan-3 "C7'" 0.020 +OLW plan-3 "H2'" 0.020 +OLW plan-3 "H4'" 0.020 +OLW plan-3 "H5'" 0.020 +OLW plan-3 "H6'" 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +OLW ring-1 N01 YES +OLW ring-1 C02 YES +OLW ring-1 N03 YES +OLW ring-1 C04 YES +OLW ring-1 C05 YES +OLW ring-2 N11 YES +OLW ring-2 C12 YES +OLW ring-2 N13 YES +OLW ring-2 C14 YES +OLW ring-2 C15 YES +OLW ring-2 C16 YES +OLW ring-3 C1' YES +OLW ring-3 C2' YES +OLW ring-3 C3' YES +OLW ring-3 C4' YES +OLW ring-3 C5' YES +OLW ring-3 C6' YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -OLW SMILES ACDLabs 12.01 N#Cc1cccc(c1)CNCCc2nc(ncc2)n3ccnc3 -OLW InChI InChI 1.03 InChI=1S/C17H16N6/c18-11-14-2-1-3-15(10-14)12-19-6-4-16-5-7-21-17(22-16)23-9-8-20-13-23/h1-3,5,7-10,13,19H,4,6,12H2 -OLW InChIKey InChI 1.03 ODSRQJVZWSSZFG-UHFFFAOYSA-N -OLW SMILES_CANONICAL CACTVS 3.385 N#Cc1cccc(CNCCc2ccnc(n2)n3ccnc3)c1 -OLW SMILES CACTVS 3.385 N#Cc1cccc(CNCCc2ccnc(n2)n3ccnc3)c1 -OLW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(cc(c1)C#N)CNCCc2ccnc(n2)n3ccnc3 -OLW SMILES "OpenEye OEToolkits" 1.7.6 c1cc(cc(c1)C#N)CNCCc2ccnc(n2)n3ccnc3 +OLW SMILES ACDLabs 12.01 "N#Cc1cccc(c1)CNCCc2nc(ncc2)n3ccnc3" +OLW InChI InChI 1.03 "InChI=1S/C17H16N6/c18-11-14-2-1-3-15(10-14)12-19-6-4-16-5-7-21-17(22-16)23-9-8-20-13-23/h1-3,5,7-10,13,19H,4,6,12H2" +OLW InChIKey InChI 1.03 ODSRQJVZWSSZFG-UHFFFAOYSA-N +OLW SMILES_CANONICAL CACTVS 3.385 "N#Cc1cccc(CNCCc2ccnc(n2)n3ccnc3)c1" +OLW SMILES CACTVS 3.385 "N#Cc1cccc(CNCCc2ccnc(n2)n3ccnc3)c1" +OLW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)C#N)CNCCc2ccnc(n2)n3ccnc3" +OLW SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)C#N)CNCCc2ccnc(n2)n3ccnc3" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -OLW acedrg 243 "dictionary generator" -OLW acedrg_database 11 "data source" -OLW rdkit 2017.03.2 "Chemoinformatics tool" -OLW refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OLW acedrg 326 "dictionary generator" +OLW acedrg_database 12 "data source" +OLW rdkit 2023.03.3 "Chemoinformatics tool" +OLW servalcat 0.4.120 'optimization tool' diff --git a/o/OMJ.cif b/o/OMJ.cif index fe97dd9de..335315e35 100644 --- a/o/OMJ.cif +++ b/o/OMJ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,125 +7,179 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -OMJ OMJ "(3S)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid" NON-POLYMER 47 28 . -# +OMJ OMJ "(3S)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid" NON-POLYMER 47 28 . + data_comp_OMJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OMJ O27 O O 0 21.144 0.787 2.913 -OMJ C25 C CH1 0 22.985 2.106 2.288 -OMJ C12 C CR16 0 19.444 -1.240 -0.299 -OMJ C13 C CR16 0 20.633 -0.641 -0.694 -OMJ C14 C CR6 0 21.853 -1.011 -0.138 -OMJ C18 C C 0 23.685 0.598 0.503 -OMJ C21 C CH2 0 21.928 2.357 0.052 -OMJ C22 C CH2 0 22.023 3.866 0.172 -OMJ C01 C CH3 0 15.511 -5.550 3.893 -OMJ C02 C CR6 0 16.473 -4.390 3.783 -OMJ C03 C CR16 0 16.965 -4.060 2.527 -OMJ C04 C CR6 0 17.850 -3.013 2.355 -OMJ C05 C CR16 0 18.257 -2.256 3.438 -OMJ C06 C CR16 0 17.785 -2.562 4.702 -OMJ C07 C CR6 0 16.894 -3.620 4.891 -OMJ C08 C CSP 0 16.423 -3.903 6.224 -OMJ C11 C CR6 0 19.471 -2.218 0.675 -OMJ C15 C CR16 0 21.844 -1.998 0.842 -OMJ C16 C CR16 0 20.666 -2.612 1.245 -OMJ C17 C CH2 0 23.138 -0.350 -0.556 -OMJ C24 C CH2 0 22.396 3.494 2.461 -OMJ C26 C C 0 22.278 1.100 3.192 -OMJ N09 N NSP 0 16.073 -4.115 7.298 -OMJ N20 N NR6 0 22.937 1.674 0.879 -OMJ O10 O O2 0 18.256 -2.797 1.037 -OMJ O19 O O 0 24.804 0.383 0.972 -OMJ O23 O O2 0 22.709 4.310 1.339 -OMJ O28 O OC -1 22.897 0.675 4.137 -OMJ H1 H H 0 23.956 2.137 2.568 -OMJ H2 H H 0 18.627 -0.978 -0.691 -OMJ H3 H H 0 20.612 0.031 -1.355 -OMJ H4 H H 0 22.046 2.112 -0.886 -OMJ H5 H H 0 21.036 2.067 0.329 -OMJ H6 H H 0 21.118 4.240 0.178 -OMJ H7 H H 0 22.486 4.217 -0.617 -OMJ H8 H H 0 15.456 -5.859 4.810 -OMJ H9 H H 0 15.820 -6.279 3.331 -OMJ H10 H H 0 14.630 -5.269 3.595 -OMJ H11 H H 0 16.688 -4.570 1.781 -OMJ H12 H H 0 18.859 -1.540 3.324 -OMJ H13 H H 0 18.066 -2.048 5.439 -OMJ H14 H H 0 22.659 -2.263 1.236 -OMJ H15 H H 0 20.683 -3.281 1.910 -OMJ H16 H H 0 22.995 0.137 -1.388 -OMJ H17 H H 0 23.802 -1.043 -0.731 -OMJ H18 H H 0 21.418 3.435 2.571 -OMJ H19 H H 0 22.767 3.903 3.274 +OMJ O27 O1 O O 0 6.286 -2.451 -2.023 +OMJ C25 C1 C CH1 0 4.566 -0.772 -2.056 +OMJ C12 C2 C CR16 0 -1.310 -0.497 -0.323 +OMJ C13 C3 C CR16 0 -0.329 -1.336 -0.820 +OMJ C14 C4 C CR6 0 0.614 -1.924 0.008 +OMJ C18 C5 C C 0 2.651 -2.154 -1.498 +OMJ C21 C6 C CH2 0 4.245 -1.446 0.371 +OMJ C22 C7 C CH2 0 4.809 -0.089 0.738 +OMJ C01 C8 C CH3 0 -5.654 4.044 2.316 +OMJ C02 C9 C CR6 0 -5.241 2.762 1.633 +OMJ C03 C10 C CR16 0 -3.999 2.202 1.898 +OMJ C04 C11 C CR6 0 -3.575 1.059 1.254 +OMJ C05 C12 C CR16 0 -4.430 0.379 0.407 +OMJ C06 C13 C CR16 0 -5.680 0.909 0.130 +OMJ C07 C14 C CR6 0 -6.093 2.092 0.742 +OMJ C08 C15 C CSP 0 -7.402 2.623 0.448 +OMJ C11 C16 C CR6 0 -1.350 -0.223 1.028 +OMJ C15 C17 C CR16 0 0.537 -1.646 1.366 +OMJ C16 C18 C CR16 0 -0.436 -0.804 1.881 +OMJ C17 C19 C CH2 0 1.664 -2.846 -0.560 +OMJ C24 C20 C CH2 0 5.311 0.462 -1.540 +OMJ C26 C21 C C 0 5.550 -1.736 -2.743 +OMJ N09 N1 N NSP 0 -8.439 3.043 0.215 +OMJ N20 N2 N NH0 0 3.755 -1.487 -1.028 +OMJ O10 O2 O O 0 -2.309 0.605 1.637 +OMJ O19 O3 O O 0 2.419 -2.249 -2.706 +OMJ O23 O4 O O2 0 5.798 0.345 -0.196 +OMJ O28 O5 O OC -1 5.533 -1.722 -3.994 +OMJ H1 H1 H H 0 3.940 -0.443 -2.754 +OMJ H2 H2 H H 0 -1.930 -0.101 -0.909 +OMJ H3 H3 H H 0 -0.300 -1.510 -1.747 +OMJ H4 H4 H H 0 3.521 -1.655 0.992 +OMJ H5 H5 H H 0 4.943 -2.126 0.485 +OMJ H6 H6 H H 0 5.215 -0.143 1.627 +OMJ H7 H7 H H 0 4.081 0.567 0.777 +OMJ H8 H8 H H 0 -5.935 4.694 1.649 +OMJ H9 H9 H H 0 -4.909 4.411 2.822 +OMJ H10 H10 H H 0 -6.394 3.866 2.920 +OMJ H11 H11 H H 0 -3.413 2.653 2.486 +OMJ H12 H12 H H 0 -4.153 -0.417 -0.013 +OMJ H13 H13 H H 0 -6.253 0.461 -0.469 +OMJ H14 H14 H H 0 1.165 -2.037 1.954 +OMJ H15 H15 H H 0 -0.468 -0.626 2.805 +OMJ H16 H16 H H 0 1.209 -3.550 -1.063 +OMJ H17 H17 H H 0 2.147 -3.285 0.168 +OMJ H18 H18 H H 0 6.065 0.643 -2.132 +OMJ H19 H19 H H 0 4.711 1.231 -1.597 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OMJ O27 O(CC[6]O) +OMJ C25 C[6](C[6]O[6]HH)(N[6]C[6]C)(COO)(H){1|C<4>,2|H<1>} +OMJ C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +OMJ C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +OMJ C14 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +OMJ C18 C(N[6]C[6]2)(CC[6a]HH)(O) +OMJ C21 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,1|H<1>} +OMJ C22 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +OMJ C01 C(C[6a]C[6a]2)(H)3 +OMJ C02 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<3>,1|H<1>,1|O<2>} +OMJ C03 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +OMJ C04 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,1|C<4>,1|H<1>} +OMJ C05 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +OMJ C06 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|O<2>} +OMJ C07 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +OMJ C08 C(C[6a]C[6a]2)(N) +OMJ C11 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,2|H<1>} +OMJ C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +OMJ C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +OMJ C17 C(C[6a]C[6a]2)(CN[6]O)(H)2 +OMJ C24 C[6](C[6]N[6]CH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +OMJ C26 C(C[6]C[6]N[6]H)(O)2 +OMJ N09 N(CC[6a]) +OMJ N20 N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO){1|O<2>,4|H<1>} +OMJ O10 O(C[6a]C[6a]2)2 +OMJ O19 O(CN[6]C) +OMJ O23 O[6](C[6]C[6]HH)2{1|C<3>,1|N<3>,3|H<1>} +OMJ O28 O(CC[6]O) +OMJ H1 H(C[6]C[6]N[6]C) +OMJ H2 H(C[6a]C[6a]2) +OMJ H3 H(C[6a]C[6a]2) +OMJ H4 H(C[6]C[6]N[6]H) +OMJ H5 H(C[6]C[6]N[6]H) +OMJ H6 H(C[6]C[6]O[6]H) +OMJ H7 H(C[6]C[6]O[6]H) +OMJ H8 H(CC[6a]HH) +OMJ H9 H(CC[6a]HH) +OMJ H10 H(CC[6a]HH) +OMJ H11 H(C[6a]C[6a]2) +OMJ H12 H(C[6a]C[6a]2) +OMJ H13 H(C[6a]C[6a]2) +OMJ H14 H(C[6a]C[6a]2) +OMJ H15 H(C[6a]C[6a]2) +OMJ H16 H(CC[6a]CH) +OMJ H17 H(CC[6a]CH) +OMJ H18 H(C[6]C[6]O[6]H) +OMJ H19 H(C[6]C[6]O[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OMJ C21 C22 SINGLE n 1.510 0.0111 1.510 0.0111 -OMJ C22 O23 SINGLE n 1.422 0.0100 1.422 0.0100 -OMJ C21 N20 SINGLE n 1.465 0.0100 1.465 0.0100 -OMJ C24 O23 SINGLE n 1.422 0.0100 1.422 0.0100 -OMJ C14 C17 SINGLE n 1.504 0.0100 1.504 0.0100 -OMJ C18 C17 SINGLE n 1.520 0.0100 1.520 0.0100 -OMJ C13 C14 SINGLE y 1.387 0.0100 1.387 0.0100 -OMJ C12 C13 DOUBLE y 1.385 0.0100 1.385 0.0100 -OMJ C14 C15 DOUBLE y 1.387 0.0100 1.387 0.0100 -OMJ C12 C11 SINGLE y 1.377 0.0100 1.377 0.0100 -OMJ C25 C24 SINGLE n 1.511 0.0200 1.511 0.0200 -OMJ C18 N20 SINGLE n 1.354 0.0100 1.354 0.0100 -OMJ C25 N20 SINGLE n 1.466 0.0100 1.466 0.0100 -OMJ C15 C16 SINGLE y 1.385 0.0100 1.385 0.0100 -OMJ C11 O10 SINGLE n 1.390 0.0100 1.390 0.0100 -OMJ C11 C16 DOUBLE y 1.377 0.0100 1.377 0.0100 -OMJ C04 O10 SINGLE n 1.391 0.0100 1.391 0.0100 -OMJ C18 O19 DOUBLE n 1.231 0.0100 1.231 0.0100 -OMJ C25 C26 SINGLE n 1.521 0.0144 1.521 0.0144 -OMJ O27 C26 DOUBLE n 1.207 0.0200 1.207 0.0200 -OMJ C26 O28 SINGLE n 1.207 0.0200 1.207 0.0200 -OMJ C03 C04 SINGLE y 1.379 0.0100 1.379 0.0100 -OMJ C04 C05 DOUBLE y 1.377 0.0108 1.377 0.0108 -OMJ C02 C03 DOUBLE y 1.384 0.0118 1.384 0.0118 -OMJ C05 C06 SINGLE y 1.379 0.0100 1.379 0.0100 -OMJ C01 C02 SINGLE n 1.504 0.0163 1.504 0.0163 -OMJ C02 C07 SINGLE y 1.397 0.0144 1.397 0.0144 -OMJ C06 C07 DOUBLE y 1.392 0.0100 1.392 0.0100 -OMJ C07 C08 SINGLE n 1.440 0.0102 1.440 0.0102 -OMJ C08 N09 TRIPLE n 1.149 0.0200 1.149 0.0200 -OMJ C25 H1 SINGLE n 1.089 0.0100 1.011 0.0200 -OMJ C12 H2 SINGLE n 1.082 0.0130 0.943 0.0169 -OMJ C13 H3 SINGLE n 1.082 0.0130 0.943 0.0173 -OMJ C21 H4 SINGLE n 1.089 0.0100 0.978 0.0137 -OMJ C21 H5 SINGLE n 1.089 0.0100 0.978 0.0137 -OMJ C22 H6 SINGLE n 1.089 0.0100 0.980 0.0155 -OMJ C22 H7 SINGLE n 1.089 0.0100 0.980 0.0155 -OMJ C01 H8 SINGLE n 1.089 0.0100 0.971 0.0135 -OMJ C01 H9 SINGLE n 1.089 0.0100 0.971 0.0135 -OMJ C01 H10 SINGLE n 1.089 0.0100 0.971 0.0135 -OMJ C03 H11 SINGLE n 1.082 0.0130 0.945 0.0164 -OMJ C05 H12 SINGLE n 1.082 0.0130 0.942 0.0129 -OMJ C06 H13 SINGLE n 1.082 0.0130 0.942 0.0136 -OMJ C15 H14 SINGLE n 1.082 0.0130 0.943 0.0173 -OMJ C16 H15 SINGLE n 1.082 0.0130 0.943 0.0169 -OMJ C17 H16 SINGLE n 1.089 0.0100 0.975 0.0100 -OMJ C17 H17 SINGLE n 1.089 0.0100 0.975 0.0100 -OMJ C24 H18 SINGLE n 1.089 0.0100 0.983 0.0194 -OMJ C24 H19 SINGLE n 1.089 0.0100 0.983 0.0194 +OMJ C21 C22 SINGLE n 1.511 0.0108 1.511 0.0108 +OMJ C22 O23 SINGLE n 1.423 0.0112 1.423 0.0112 +OMJ C21 N20 SINGLE n 1.466 0.0100 1.466 0.0100 +OMJ C24 O23 SINGLE n 1.423 0.0183 1.423 0.0183 +OMJ C14 C17 SINGLE n 1.506 0.0100 1.506 0.0100 +OMJ C18 C17 SINGLE n 1.519 0.0100 1.519 0.0100 +OMJ C13 C14 SINGLE y 1.387 0.0105 1.387 0.0105 +OMJ C12 C13 DOUBLE y 1.385 0.0100 1.385 0.0100 +OMJ C14 C15 DOUBLE y 1.387 0.0105 1.387 0.0105 +OMJ C12 C11 SINGLE y 1.377 0.0100 1.377 0.0100 +OMJ C25 C24 SINGLE n 1.507 0.0200 1.507 0.0200 +OMJ C18 N20 SINGLE n 1.349 0.0100 1.349 0.0100 +OMJ C25 N20 SINGLE n 1.472 0.0104 1.472 0.0104 +OMJ C15 C16 SINGLE y 1.385 0.0100 1.385 0.0100 +OMJ C11 O10 SINGLE n 1.393 0.0141 1.393 0.0141 +OMJ C11 C16 DOUBLE y 1.377 0.0100 1.377 0.0100 +OMJ C04 O10 SINGLE n 1.392 0.0100 1.392 0.0100 +OMJ C18 O19 DOUBLE n 1.230 0.0100 1.230 0.0100 +OMJ C25 C26 SINGLE n 1.530 0.0141 1.530 0.0141 +OMJ O27 C26 DOUBLE n 1.250 0.0187 1.250 0.0187 +OMJ C26 O28 SINGLE n 1.250 0.0187 1.250 0.0187 +OMJ C03 C04 SINGLE y 1.378 0.0100 1.378 0.0100 +OMJ C04 C05 DOUBLE y 1.378 0.0128 1.378 0.0128 +OMJ C02 C03 DOUBLE y 1.386 0.0100 1.386 0.0100 +OMJ C05 C06 SINGLE y 1.387 0.0100 1.387 0.0100 +OMJ C01 C02 SINGLE n 1.507 0.0100 1.507 0.0100 +OMJ C02 C07 SINGLE y 1.402 0.0100 1.402 0.0100 +OMJ C06 C07 DOUBLE y 1.396 0.0100 1.396 0.0100 +OMJ C07 C08 SINGLE n 1.442 0.0100 1.442 0.0100 +OMJ C08 N09 TRIPLE n 1.143 0.0104 1.143 0.0104 +OMJ C25 H1 SINGLE n 1.092 0.0100 0.994 0.0100 +OMJ C12 H2 SINGLE n 1.085 0.0150 0.942 0.0174 +OMJ C13 H3 SINGLE n 1.085 0.0150 0.944 0.0143 +OMJ C21 H4 SINGLE n 1.092 0.0100 0.981 0.0159 +OMJ C21 H5 SINGLE n 1.092 0.0100 0.981 0.0159 +OMJ C22 H6 SINGLE n 1.092 0.0100 0.979 0.0170 +OMJ C22 H7 SINGLE n 1.092 0.0100 0.979 0.0170 +OMJ C01 H8 SINGLE n 1.092 0.0100 0.972 0.0144 +OMJ C01 H9 SINGLE n 1.092 0.0100 0.972 0.0144 +OMJ C01 H10 SINGLE n 1.092 0.0100 0.972 0.0144 +OMJ C03 H11 SINGLE n 1.085 0.0150 0.945 0.0144 +OMJ C05 H12 SINGLE n 1.085 0.0150 0.943 0.0166 +OMJ C06 H13 SINGLE n 1.085 0.0150 0.942 0.0131 +OMJ C15 H14 SINGLE n 1.085 0.0150 0.944 0.0143 +OMJ C16 H15 SINGLE n 1.085 0.0150 0.942 0.0174 +OMJ C17 H16 SINGLE n 1.092 0.0100 0.978 0.0100 +OMJ C17 H17 SINGLE n 1.092 0.0100 0.978 0.0100 +OMJ C24 H18 SINGLE n 1.092 0.0100 0.975 0.0147 +OMJ C24 H19 SINGLE n 1.092 0.0100 0.975 0.0147 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -134,90 +187,91 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OMJ C24 C25 N20 110.160 1.50 -OMJ C24 C25 C26 111.056 2.52 -OMJ C24 C25 H1 109.200 1.50 -OMJ N20 C25 C26 110.409 2.52 -OMJ N20 C25 H1 107.528 1.50 -OMJ C26 C25 H1 107.848 1.50 -OMJ C13 C12 C11 119.144 1.50 -OMJ C13 C12 H2 120.340 1.50 -OMJ C11 C12 H2 120.516 1.50 -OMJ C14 C13 C12 121.453 1.50 -OMJ C14 C13 H3 119.327 1.50 -OMJ C12 C13 H3 119.220 1.50 -OMJ C17 C14 C13 121.092 1.50 -OMJ C17 C14 C15 121.092 1.50 -OMJ C13 C14 C15 117.815 1.50 -OMJ C17 C18 N20 117.823 1.50 -OMJ C17 C18 O19 120.148 1.50 -OMJ N20 C18 O19 122.030 1.50 -OMJ C22 C21 N20 109.656 1.50 -OMJ C22 C21 H4 109.668 1.50 -OMJ C22 C21 H5 109.668 1.50 -OMJ N20 C21 H4 109.531 1.50 -OMJ N20 C21 H5 109.531 1.50 -OMJ H4 C21 H5 108.316 1.50 -OMJ C21 C22 O23 111.652 1.50 -OMJ C21 C22 H6 109.301 1.50 -OMJ C21 C22 H7 109.301 1.50 -OMJ O23 C22 H6 109.195 1.50 -OMJ O23 C22 H7 109.195 1.50 -OMJ H6 C22 H7 108.175 1.50 -OMJ C02 C01 H8 109.545 1.50 -OMJ C02 C01 H9 109.545 1.50 -OMJ C02 C01 H10 109.545 1.50 -OMJ H8 C01 H9 109.348 1.50 -OMJ H8 C01 H10 109.348 1.50 -OMJ H9 C01 H10 109.348 1.50 -OMJ C03 C02 C01 119.452 1.50 -OMJ C03 C02 C07 118.675 1.50 -OMJ C01 C02 C07 121.873 1.50 -OMJ C04 C03 C02 120.938 1.50 -OMJ C04 C03 H11 120.066 1.50 -OMJ C02 C03 H11 118.996 1.50 -OMJ O10 C04 C03 118.982 3.00 -OMJ O10 C04 C05 119.968 3.00 -OMJ C03 C04 C05 121.051 1.50 -OMJ C04 C05 C06 119.335 1.50 -OMJ C04 C05 H12 120.420 1.50 -OMJ C06 C05 H12 120.244 1.50 -OMJ C05 C06 C07 120.056 1.50 -OMJ C05 C06 H13 119.755 1.50 -OMJ C07 C06 H13 120.189 1.50 -OMJ C02 C07 C06 119.945 1.50 -OMJ C02 C07 C08 120.142 1.54 -OMJ C06 C07 C08 119.914 1.50 -OMJ C07 C08 N09 177.968 1.50 -OMJ C12 C11 O10 119.505 3.00 -OMJ C12 C11 C16 120.990 1.50 -OMJ O10 C11 C16 119.505 3.00 -OMJ C14 C15 C16 121.453 1.50 -OMJ C14 C15 H14 119.327 1.50 -OMJ C16 C15 H14 119.220 1.50 -OMJ C15 C16 C11 119.144 1.50 -OMJ C15 C16 H15 120.340 1.50 -OMJ C11 C16 H15 120.516 1.50 -OMJ C14 C17 C18 113.604 1.50 -OMJ C14 C17 H16 108.838 1.50 -OMJ C14 C17 H17 108.838 1.50 -OMJ C18 C17 H16 108.875 1.50 -OMJ C18 C17 H17 108.875 1.50 -OMJ H16 C17 H17 107.743 1.50 -OMJ O23 C24 C25 110.767 1.50 -OMJ O23 C24 H18 109.307 1.50 -OMJ O23 C24 H19 109.307 1.50 -OMJ C25 C24 H18 109.200 1.50 -OMJ C25 C24 H19 109.200 1.50 -OMJ H18 C24 H19 107.974 1.50 -OMJ C25 C26 O27 117.484 2.59 -OMJ C25 C26 O28 117.484 2.59 -OMJ O27 C26 O28 125.033 1.50 -OMJ C21 N20 C18 124.636 3.00 -OMJ C21 N20 C25 115.683 2.92 -OMJ C18 N20 C25 119.680 2.02 -OMJ C11 O10 C04 119.193 2.13 -OMJ C22 O23 C24 109.815 1.50 +OMJ C24 C25 N20 110.123 2.57 +OMJ C24 C25 C26 110.878 3.00 +OMJ C24 C25 H1 108.373 1.50 +OMJ N20 C25 C26 110.930 3.00 +OMJ N20 C25 H1 107.600 1.50 +OMJ C26 C25 H1 108.082 1.50 +OMJ C13 C12 C11 119.123 1.50 +OMJ C13 C12 H2 120.373 1.50 +OMJ C11 C12 H2 120.504 1.50 +OMJ C14 C13 C12 121.446 1.50 +OMJ C14 C13 H3 119.338 1.50 +OMJ C12 C13 H3 119.216 1.50 +OMJ C17 C14 C13 121.072 1.50 +OMJ C17 C14 C15 121.072 1.50 +OMJ C13 C14 C15 117.857 1.50 +OMJ C17 C18 N20 118.037 1.50 +OMJ C17 C18 O19 120.502 1.50 +OMJ N20 C18 O19 121.461 1.50 +OMJ C22 C21 N20 109.730 1.50 +OMJ C22 C21 H4 109.683 1.50 +OMJ C22 C21 H5 109.683 1.50 +OMJ N20 C21 H4 109.503 1.50 +OMJ N20 C21 H5 109.503 1.50 +OMJ H4 C21 H5 108.330 1.71 +OMJ C21 C22 O23 111.608 1.50 +OMJ C21 C22 H6 109.319 1.50 +OMJ C21 C22 H7 109.319 1.50 +OMJ O23 C22 H6 109.192 1.50 +OMJ O23 C22 H7 109.192 1.50 +OMJ H6 C22 H7 108.237 1.54 +OMJ C02 C01 H8 109.560 1.50 +OMJ C02 C01 H9 109.560 1.50 +OMJ C02 C01 H10 109.560 1.50 +OMJ H8 C01 H9 109.334 1.91 +OMJ H8 C01 H10 109.334 1.91 +OMJ H9 C01 H10 109.334 1.91 +OMJ C03 C02 C01 119.525 1.96 +OMJ C03 C02 C07 118.250 1.50 +OMJ C01 C02 C07 122.226 1.50 +OMJ C04 C03 C02 120.979 1.50 +OMJ C04 C03 H11 120.108 1.50 +OMJ C02 C03 H11 118.913 1.50 +OMJ O10 C04 C03 119.270 3.00 +OMJ O10 C04 C05 119.603 3.00 +OMJ C03 C04 C05 121.126 1.50 +OMJ C04 C05 C06 119.287 1.50 +OMJ C04 C05 H12 120.422 1.50 +OMJ C06 C05 H12 120.291 1.50 +OMJ C05 C06 C07 120.153 1.50 +OMJ C05 C06 H13 119.681 1.50 +OMJ C07 C06 H13 120.166 1.50 +OMJ C02 C07 C06 120.204 1.50 +OMJ C02 C07 C08 119.952 1.81 +OMJ C06 C07 C08 119.843 1.68 +OMJ C07 C08 N09 180.000 3.00 +OMJ C12 C11 O10 119.497 3.00 +OMJ C12 C11 C16 121.007 1.50 +OMJ O10 C11 C16 119.497 3.00 +OMJ C14 C15 C16 121.446 1.50 +OMJ C14 C15 H14 119.338 1.50 +OMJ C16 C15 H14 119.216 1.50 +OMJ C15 C16 C11 119.123 1.50 +OMJ C15 C16 H15 120.373 1.50 +OMJ C11 C16 H15 120.504 1.50 +OMJ C14 C17 C18 113.604 1.50 +OMJ C14 C17 H16 108.895 1.50 +OMJ C14 C17 H17 108.895 1.50 +OMJ C18 C17 H16 108.899 1.50 +OMJ C18 C17 H17 108.899 1.50 +OMJ H16 C17 H17 107.789 1.50 +OMJ O23 C24 C25 113.397 2.82 +OMJ O23 C24 H18 109.296 1.50 +OMJ O23 C24 H19 109.296 1.50 +OMJ C25 C24 H18 108.904 1.50 +OMJ C25 C24 H19 108.904 1.50 +OMJ H18 C24 H19 108.271 1.88 +OMJ C25 C26 O27 116.671 3.00 +OMJ C25 C26 O28 116.671 3.00 +OMJ O27 C26 O28 126.659 1.50 +OMJ C21 N20 C18 123.028 3.00 +OMJ C21 N20 C25 118.952 3.00 +OMJ C18 N20 C25 118.020 3.00 +OMJ C11 O10 C04 118.709 3.00 +OMJ C22 O23 C24 109.798 2.18 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -228,32 +282,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -OMJ const_sp2_sp2_6 C02 C03 C04 O10 180.000 5.0 2 -OMJ const_11 O10 C04 C05 C06 180.000 10.0 2 -OMJ sp2_sp2_7 C03 C04 O10 C11 180.000 5.0 2 -OMJ const_13 C04 C05 C06 C07 0.000 10.0 2 -OMJ const_18 C05 C06 C07 C08 180.000 10.0 2 -OMJ other_tor_1 N09 C08 C07 C02 90.000 10.0 1 -OMJ const_39 O10 C11 C16 C15 180.000 10.0 2 -OMJ sp2_sp2_5 C12 C11 O10 C04 180.000 5.0 2 -OMJ const_33 C14 C15 C16 C11 0.000 10.0 2 -OMJ sp3_sp3_2 O23 C24 C25 C26 180.000 10.0 3 -OMJ sp2_sp3_25 O27 C26 C25 C24 0.000 10.0 6 -OMJ sp2_sp3_23 C18 N20 C25 C26 -60.000 10.0 6 -OMJ sp3_sp3_10 C25 C24 O23 C22 -60.000 10.0 3 -OMJ const_43 O10 C11 C12 C13 180.000 10.0 2 -OMJ const_21 C11 C12 C13 C14 0.000 10.0 2 -OMJ const_26 C12 C13 C14 C17 180.000 10.0 2 -OMJ const_31 C17 C14 C15 C16 180.000 10.0 2 -OMJ sp2_sp3_8 C13 C14 C17 C18 -90.000 10.0 6 -OMJ sp2_sp3_17 O19 C18 C17 C14 -60.000 10.0 6 -OMJ sp2_sp2_1 C17 C18 N20 C21 180.000 5.0 2 -OMJ sp2_sp3_4 C18 N20 C21 C22 180.000 10.0 6 -OMJ sp3_sp3_16 N20 C21 C22 O23 -60.000 10.0 3 -OMJ sp3_sp3_13 C21 C22 O23 C24 60.000 10.0 3 -OMJ sp2_sp3_31 C03 C02 C01 H8 150.000 10.0 6 -OMJ const_sp2_sp2_3 C01 C02 C03 C04 180.000 5.0 2 -OMJ const_48 C01 C02 C07 C08 0.000 10.0 2 +OMJ const_0 C02 C03 C04 O10 180.000 0.0 1 +OMJ const_1 O10 C04 C05 C06 180.000 0.0 1 +OMJ sp2_sp2_1 C03 C04 O10 C11 180.000 5.0 2 +OMJ const_2 C04 C05 C06 C07 0.000 0.0 1 +OMJ const_3 C05 C06 C07 C08 180.000 0.0 1 +OMJ const_4 O10 C11 C16 C15 180.000 0.0 1 +OMJ sp2_sp2_2 C12 C11 O10 C04 180.000 5.0 2 +OMJ const_5 C14 C15 C16 C11 0.000 0.0 1 +OMJ sp3_sp3_1 O23 C24 C25 C26 180.000 10.0 3 +OMJ sp2_sp3_1 O27 C26 C25 C24 0.000 20.0 6 +OMJ sp2_sp3_2 C18 N20 C25 C26 -60.000 20.0 6 +OMJ sp3_sp3_2 C25 C24 O23 C22 -60.000 10.0 3 +OMJ const_6 O10 C11 C12 C13 180.000 0.0 1 +OMJ const_7 C11 C12 C13 C14 0.000 0.0 1 +OMJ const_8 C12 C13 C14 C17 180.000 0.0 1 +OMJ const_9 C17 C14 C15 C16 180.000 0.0 1 +OMJ sp2_sp3_3 C13 C14 C17 C18 -90.000 20.0 6 +OMJ sp2_sp3_4 O19 C18 C17 C14 -60.000 20.0 6 +OMJ sp2_sp2_3 C17 C18 N20 C21 180.000 5.0 2 +OMJ sp2_sp3_5 C18 N20 C21 C22 180.000 20.0 6 +OMJ sp3_sp3_3 N20 C21 C22 O23 -60.000 10.0 3 +OMJ sp3_sp3_4 C21 C22 O23 C24 60.000 10.0 3 +OMJ sp2_sp3_6 C03 C02 C01 H8 150.000 20.0 6 +OMJ const_10 C01 C02 C03 C04 180.000 0.0 1 +OMJ const_11 C01 C02 C07 C08 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -262,67 +316,94 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -OMJ chir_1 C25 N20 C26 C24 positive +OMJ chir_1 C25 N20 C26 C24 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -OMJ plan-1 C01 0.020 -OMJ plan-1 C02 0.020 -OMJ plan-1 C03 0.020 -OMJ plan-1 C04 0.020 -OMJ plan-1 C05 0.020 -OMJ plan-1 C06 0.020 -OMJ plan-1 C07 0.020 -OMJ plan-1 C08 0.020 -OMJ plan-1 H11 0.020 -OMJ plan-1 H12 0.020 -OMJ plan-1 H13 0.020 -OMJ plan-1 O10 0.020 -OMJ plan-2 C11 0.020 -OMJ plan-2 C12 0.020 -OMJ plan-2 C13 0.020 -OMJ plan-2 C14 0.020 -OMJ plan-2 C15 0.020 -OMJ plan-2 C16 0.020 -OMJ plan-2 C17 0.020 -OMJ plan-2 H14 0.020 -OMJ plan-2 H15 0.020 -OMJ plan-2 H2 0.020 -OMJ plan-2 H3 0.020 -OMJ plan-2 O10 0.020 -OMJ plan-3 C17 0.020 -OMJ plan-3 C18 0.020 -OMJ plan-3 N20 0.020 -OMJ plan-3 O19 0.020 -OMJ plan-4 C25 0.020 -OMJ plan-4 C26 0.020 -OMJ plan-4 O27 0.020 -OMJ plan-4 O28 0.020 -OMJ plan-5 C18 0.020 -OMJ plan-5 C21 0.020 -OMJ plan-5 C25 0.020 -OMJ plan-5 N20 0.020 +OMJ plan-1 C01 0.020 +OMJ plan-1 C02 0.020 +OMJ plan-1 C03 0.020 +OMJ plan-1 C04 0.020 +OMJ plan-1 C05 0.020 +OMJ plan-1 C06 0.020 +OMJ plan-1 C07 0.020 +OMJ plan-1 C08 0.020 +OMJ plan-1 H11 0.020 +OMJ plan-1 H12 0.020 +OMJ plan-1 H13 0.020 +OMJ plan-1 O10 0.020 +OMJ plan-2 C11 0.020 +OMJ plan-2 C12 0.020 +OMJ plan-2 C13 0.020 +OMJ plan-2 C14 0.020 +OMJ plan-2 C15 0.020 +OMJ plan-2 C16 0.020 +OMJ plan-2 C17 0.020 +OMJ plan-2 H14 0.020 +OMJ plan-2 H15 0.020 +OMJ plan-2 H2 0.020 +OMJ plan-2 H3 0.020 +OMJ plan-2 O10 0.020 +OMJ plan-3 C17 0.020 +OMJ plan-3 C18 0.020 +OMJ plan-3 N20 0.020 +OMJ plan-3 O19 0.020 +OMJ plan-4 C25 0.020 +OMJ plan-4 C26 0.020 +OMJ plan-4 O27 0.020 +OMJ plan-4 O28 0.020 +OMJ plan-5 C18 0.020 +OMJ plan-5 C21 0.020 +OMJ plan-5 C25 0.020 +OMJ plan-5 N20 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +OMJ ring-1 C02 YES +OMJ ring-1 C03 YES +OMJ ring-1 C04 YES +OMJ ring-1 C05 YES +OMJ ring-1 C06 YES +OMJ ring-1 C07 YES +OMJ ring-2 C12 YES +OMJ ring-2 C13 YES +OMJ ring-2 C14 YES +OMJ ring-2 C11 YES +OMJ ring-2 C15 YES +OMJ ring-2 C16 YES +OMJ ring-3 C25 NO +OMJ ring-3 C21 NO +OMJ ring-3 C22 NO +OMJ ring-3 C24 NO +OMJ ring-3 N20 NO +OMJ ring-3 O23 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -OMJ SMILES ACDLabs 12.01 O=C(C1COCCN1C(=O)Cc3ccc(Oc2cc(C)c(cc2)C#N)cc3)O -OMJ InChI InChI 1.03 InChI=1S/C21H20N2O5/c1-14-10-18(7-4-16(14)12-22)28-17-5-2-15(3-6-17)11-20(24)23-8-9-27-13-19(23)21(25)26/h2-7,10,19H,8-9,11,13H2,1H3,(H,25,26)/t19-/m0/s1 -OMJ InChIKey InChI 1.03 AJUGJYIFDAVOIF-IBGZPJMESA-N -OMJ SMILES_CANONICAL CACTVS 3.385 Cc1cc(Oc2ccc(CC(=O)N3CCOC[C@H]3C(O)=O)cc2)ccc1C#N -OMJ SMILES CACTVS 3.385 Cc1cc(Oc2ccc(CC(=O)N3CCOC[CH]3C(O)=O)cc2)ccc1C#N -OMJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOC[C@H]3C(=O)O -OMJ SMILES "OpenEye OEToolkits" 2.0.7 Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOCC3C(=O)O +OMJ SMILES ACDLabs 12.01 "O=C(C1COCCN1C(=O)Cc3ccc(Oc2cc(C)c(cc2)C#N)cc3)O" +OMJ InChI InChI 1.03 "InChI=1S/C21H20N2O5/c1-14-10-18(7-4-16(14)12-22)28-17-5-2-15(3-6-17)11-20(24)23-8-9-27-13-19(23)21(25)26/h2-7,10,19H,8-9,11,13H2,1H3,(H,25,26)/t19-/m0/s1" +OMJ InChIKey InChI 1.03 AJUGJYIFDAVOIF-IBGZPJMESA-N +OMJ SMILES_CANONICAL CACTVS 3.385 "Cc1cc(Oc2ccc(CC(=O)N3CCOC[C@H]3C(O)=O)cc2)ccc1C#N" +OMJ SMILES CACTVS 3.385 "Cc1cc(Oc2ccc(CC(=O)N3CCOC[CH]3C(O)=O)cc2)ccc1C#N" +OMJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOC[C@H]3C(=O)O" +OMJ SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOCC3C(=O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -OMJ acedrg 243 "dictionary generator" -OMJ acedrg_database 11 "data source" -OMJ rdkit 2017.03.2 "Chemoinformatics tool" -OMJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OMJ acedrg 326 "dictionary generator" +OMJ acedrg_database 12 "data source" +OMJ rdkit 2023.03.3 "Chemoinformatics tool" +OMJ servalcat 0.4.120 'optimization tool' diff --git a/o/ONY.cif b/o/ONY.cif index 9e6857680..9884c9a1c 100644 --- a/o/ONY.cif +++ b/o/ONY.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,133 +7,191 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ONY ONY 2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide NON-POLYMER 51 29 . -# +ONY ONY "2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide" NON-POLYMER 51 29 . + data_comp_ONY -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ONY C01 C CH3 0 20.745 -2.159 1.385 -ONY C03 C CH2 0 21.270 -2.865 -0.938 -ONY C04 C CH2 0 22.555 -3.678 -0.884 -ONY C05 C CR5 0 23.406 -3.496 -2.082 -ONY C08 C CR5 0 24.579 -2.484 -3.552 -ONY C10 C CH3 0 25.318 -1.528 -4.402 -ONY C11 C C 0 19.419 -3.928 0.421 -ONY C13 C CH2 0 19.304 -5.118 -0.512 -ONY C14 C CR6 0 19.187 -6.407 0.267 -ONY C15 C CR16 0 17.953 -7.008 0.484 -ONY C16 C CR16 0 17.839 -8.191 1.203 -ONY C17 C CR6 0 18.976 -8.779 1.719 -ONY C18 C CR16 0 20.218 -8.209 1.521 -ONY C19 C CR16 0 20.313 -7.025 0.801 -ONY C21 C CR6 0 19.383 -10.189 3.686 -ONY C22 C CR16 0 19.507 -9.210 4.655 -ONY C23 C CR16 0 20.078 -9.526 5.874 -ONY C24 C CR6 0 20.521 -10.825 6.134 -ONY C25 C CR6 0 20.389 -11.823 5.150 -ONY C26 C CR16 0 19.813 -11.479 3.932 -ONY C27 C CH3 0 20.850 -13.242 5.381 -ONY C28 C CSP 0 21.110 -11.130 7.413 -ONY N02 N N 0 20.421 -3.031 0.255 -ONY N06 N NRD5 0 23.809 -4.414 -2.889 -ONY N09 N NRD5 0 23.879 -2.282 -2.483 -ONY N29 N NSP 0 21.609 -11.397 8.413 -ONY O07 O O2 0 24.594 -3.775 -3.880 -ONY O12 O O 0 18.569 -3.762 1.300 -ONY O20 O O2 0 18.817 -9.966 2.431 -ONY H1 H H 0 20.812 -2.687 2.198 -ONY H2 H H 0 20.046 -1.493 1.491 -ONY H3 H H 0 21.593 -1.711 1.230 -ONY H4 H H 0 20.763 -3.119 -1.736 -ONY H5 H H 0 21.502 -1.919 -1.035 -ONY H6 H H 0 22.334 -4.631 -0.799 -ONY H7 H H 0 23.069 -3.415 -0.091 -ONY H8 H H 0 24.927 -0.650 -4.317 -ONY H9 H H 0 25.271 -1.811 -5.323 -ONY H10 H H 0 26.241 -1.494 -4.124 -ONY H11 H H 0 20.083 -5.175 -1.093 -ONY H12 H H 0 18.514 -5.010 -1.076 -ONY H13 H H 0 17.175 -6.606 0.133 -ONY H14 H H 0 16.993 -8.585 1.338 -ONY H15 H H 0 20.994 -8.613 1.873 -ONY H16 H H 0 21.160 -6.634 0.667 -ONY H17 H H 0 19.212 -8.331 4.489 -ONY H18 H H 0 20.166 -8.859 6.533 -ONY H19 H H 0 19.720 -12.141 3.265 -ONY H20 H H 0 21.803 -13.247 5.567 -ONY H21 H H 0 20.674 -13.781 4.592 -ONY H22 H H 0 20.373 -13.619 6.138 +ONY C01 C1 C CH3 0 20.153 -1.709 0.780 +ONY C03 C2 C CH2 0 21.138 -2.680 -1.336 +ONY C04 C3 C CH2 0 22.593 -3.069 -1.094 +ONY C05 C4 C CR5 0 23.424 -2.978 -2.325 +ONY C08 C5 C CR5 0 24.558 -2.106 -3.851 +ONY C10 C6 C CH3 0 25.295 -1.221 -4.779 +ONY C11 C7 C C 0 19.594 -4.021 0.182 +ONY C13 C8 C CH2 0 19.651 -5.364 -0.557 +ONY C14 C9 C CR6 0 19.522 -6.572 0.344 +ONY C15 C10 C CR16 0 18.373 -7.351 0.359 +ONY C16 C11 C CR16 0 18.262 -8.464 1.177 +ONY C17 C12 C CR6 0 19.288 -8.770 2.044 +ONY C18 C13 C CR16 0 20.458 -8.039 2.023 +ONY C19 C14 C CR16 0 20.555 -6.935 1.194 +ONY C21 C15 C CR6 0 19.638 -10.355 4.034 +ONY C22 C16 C CR16 0 20.153 -9.510 4.998 +ONY C23 C17 C CR16 0 20.628 -10.041 6.187 +ONY C24 C18 C CR6 0 20.540 -11.412 6.429 +ONY C25 C19 C CR6 0 19.981 -12.266 5.466 +ONY C26 C20 C CR16 0 19.507 -11.704 4.288 +ONY C27 C21 C CH3 0 19.866 -13.755 5.691 +ONY C28 C22 C CSP 0 21.031 -11.944 7.676 +ONY N02 N1 N NH0 0 20.278 -2.873 -0.145 +ONY N06 N2 N N20 0 23.785 -4.000 -3.075 +ONY N09 N3 N N20 0 23.888 -1.800 -2.780 +ONY N29 N4 N NSP 0 21.420 -12.365 8.666 +ONY O07 O1 O O 0 24.554 -3.421 -4.112 +ONY O12 O2 O O 0 18.818 -4.023 1.136 +ONY O20 O3 O O 0 19.096 -9.925 2.819 +ONY H1 H1 H H 0 20.733 -0.979 0.496 +ONY H2 H2 H H 0 20.406 -1.981 1.680 +ONY H3 H3 H H 0 19.231 -1.398 0.787 +ONY H4 H4 H H 0 20.794 -3.216 -2.075 +ONY H5 H5 H H 0 21.110 -1.746 -1.620 +ONY H6 H6 H H 0 22.967 -2.485 -0.416 +ONY H7 H7 H H 0 22.625 -3.977 -0.756 +ONY H8 H8 H H 0 24.882 -0.343 -4.787 +ONY H9 H9 H H 0 25.271 -1.597 -5.673 +ONY H10 H10 H H 0 26.217 -1.141 -4.488 +ONY H11 H11 H H 0 18.933 -5.383 -1.225 +ONY H12 H12 H H 0 20.500 -5.431 -1.039 +ONY H13 H13 H H 0 17.655 -7.125 -0.210 +ONY H14 H14 H H 0 17.469 -8.971 1.182 +ONY H15 H15 H H 0 21.171 -8.262 2.596 +ONY H16 H16 H H 0 21.346 -6.420 1.205 +ONY H17 H17 H H 0 20.219 -8.585 4.837 +ONY H18 H18 H H 0 21.005 -9.470 6.834 +ONY H19 H19 H H 0 19.139 -12.271 3.629 +ONY H20 H20 H H 0 20.735 -14.118 5.929 +ONY H21 H21 H H 0 19.549 -14.194 4.884 +ONY H22 H22 H H 0 19.239 -13.925 6.415 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ONY C01 C(NCC)(H)3 +ONY C03 C(CC[5a]HH)(NCC)(H)2 +ONY C04 C(C[5a]N[5a]2)(CHHN)(H)2 +ONY C05 C[5a](N[5a]C[5a])(N[5a]O[5a])(CCHH){1|C<4>} +ONY C08 C[5a](N[5a]C[5a])(O[5a]N[5a])(CH3){1|C<4>} +ONY C10 C(C[5a]N[5a]O[5a])(H)3 +ONY C11 C(CC[6a]HH)(NCC)(O) +ONY C13 C(C[6a]C[6a]2)(CNO)(H)2 +ONY C14 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +ONY C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +ONY C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +ONY C17 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,2|H<1>} +ONY C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +ONY C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +ONY C21 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,1|C<4>,1|H<1>} +ONY C22 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +ONY C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|O<2>} +ONY C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +ONY C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<3>,1|H<1>,1|O<2>} +ONY C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +ONY C27 C(C[6a]C[6a]2)(H)3 +ONY C28 C(C[6a]C[6a]2)(N) +ONY N02 N(CCHH)(CH3)(CCO) +ONY N06 N[5a](C[5a]N[5a]C)(O[5a]C[5a]){1|C<4>} +ONY N09 N[5a](C[5a]N[5a]C)(C[5a]O[5a]C) +ONY N29 N(CC[6a]) +ONY O07 O[5a](C[5a]N[5a]C)(N[5a]C[5a]){1|C<4>} +ONY O12 O(CCN) +ONY O20 O(C[6a]C[6a]2)2 +ONY H1 H(CHHN) +ONY H2 H(CHHN) +ONY H3 H(CHHN) +ONY H4 H(CCHN) +ONY H5 H(CCHN) +ONY H6 H(CC[5a]CH) +ONY H7 H(CC[5a]CH) +ONY H8 H(CC[5a]HH) +ONY H9 H(CC[5a]HH) +ONY H10 H(CC[5a]HH) +ONY H11 H(CC[6a]CH) +ONY H12 H(CC[6a]CH) +ONY H13 H(C[6a]C[6a]2) +ONY H14 H(C[6a]C[6a]2) +ONY H15 H(C[6a]C[6a]2) +ONY H16 H(C[6a]C[6a]2) +ONY H17 H(C[6a]C[6a]2) +ONY H18 H(C[6a]C[6a]2) +ONY H19 H(C[6a]C[6a]2) +ONY H20 H(CC[6a]HH) +ONY H21 H(CC[6a]HH) +ONY H22 H(CC[6a]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ONY C08 C10 SINGLE n 1.478 0.0100 1.478 0.0100 -ONY C08 O07 SINGLE y 1.334 0.0100 1.334 0.0100 -ONY C08 N09 DOUBLE y 1.294 0.0100 1.294 0.0100 -ONY N06 O07 SINGLE y 1.418 0.0122 1.418 0.0122 -ONY C05 N09 SINGLE y 1.361 0.0100 1.361 0.0100 -ONY C05 N06 DOUBLE y 1.284 0.0142 1.284 0.0142 -ONY C04 C05 SINGLE n 1.481 0.0100 1.481 0.0100 -ONY C03 C04 SINGLE n 1.520 0.0172 1.520 0.0172 -ONY C03 N02 SINGLE n 1.468 0.0100 1.468 0.0100 -ONY C13 C14 SINGLE n 1.510 0.0100 1.510 0.0100 -ONY C11 C13 SINGLE n 1.512 0.0100 1.512 0.0100 -ONY C15 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 -ONY C14 C15 SINGLE y 1.387 0.0100 1.387 0.0100 -ONY C16 C17 SINGLE y 1.377 0.0100 1.377 0.0100 -ONY C14 C19 DOUBLE y 1.387 0.0100 1.387 0.0100 -ONY C17 O20 SINGLE n 1.390 0.0100 1.390 0.0100 -ONY C17 C18 DOUBLE y 1.377 0.0100 1.377 0.0100 -ONY C18 C19 SINGLE y 1.385 0.0100 1.385 0.0100 -ONY C21 O20 SINGLE n 1.391 0.0100 1.391 0.0100 -ONY C11 N02 SINGLE n 1.345 0.0100 1.345 0.0100 -ONY C01 N02 SINGLE n 1.458 0.0101 1.458 0.0101 -ONY C11 O12 DOUBLE n 1.232 0.0104 1.232 0.0104 -ONY C21 C26 SINGLE y 1.379 0.0100 1.379 0.0100 -ONY C21 C22 DOUBLE y 1.377 0.0108 1.377 0.0108 -ONY C25 C26 DOUBLE y 1.384 0.0118 1.384 0.0118 -ONY C22 C23 SINGLE y 1.379 0.0100 1.379 0.0100 -ONY C25 C27 SINGLE n 1.504 0.0163 1.504 0.0163 -ONY C24 C25 SINGLE y 1.397 0.0144 1.397 0.0144 -ONY C23 C24 DOUBLE y 1.392 0.0100 1.392 0.0100 -ONY C24 C28 SINGLE n 1.440 0.0102 1.440 0.0102 -ONY C28 N29 TRIPLE n 1.149 0.0200 1.149 0.0200 -ONY C01 H1 SINGLE n 1.089 0.0100 0.971 0.0181 -ONY C01 H2 SINGLE n 1.089 0.0100 0.971 0.0181 -ONY C01 H3 SINGLE n 1.089 0.0100 0.971 0.0181 -ONY C03 H4 SINGLE n 1.089 0.0100 0.979 0.0101 -ONY C03 H5 SINGLE n 1.089 0.0100 0.979 0.0101 -ONY C04 H6 SINGLE n 1.089 0.0100 0.982 0.0147 -ONY C04 H7 SINGLE n 1.089 0.0100 0.982 0.0147 -ONY C10 H8 SINGLE n 1.089 0.0100 0.965 0.0176 -ONY C10 H9 SINGLE n 1.089 0.0100 0.965 0.0176 -ONY C10 H10 SINGLE n 1.089 0.0100 0.965 0.0176 -ONY C13 H11 SINGLE n 1.089 0.0100 0.977 0.0143 -ONY C13 H12 SINGLE n 1.089 0.0100 0.977 0.0143 -ONY C15 H13 SINGLE n 1.082 0.0130 0.943 0.0173 -ONY C16 H14 SINGLE n 1.082 0.0130 0.943 0.0169 -ONY C18 H15 SINGLE n 1.082 0.0130 0.943 0.0169 -ONY C19 H16 SINGLE n 1.082 0.0130 0.943 0.0173 -ONY C22 H17 SINGLE n 1.082 0.0130 0.942 0.0129 -ONY C23 H18 SINGLE n 1.082 0.0130 0.942 0.0136 -ONY C26 H19 SINGLE n 1.082 0.0130 0.945 0.0164 -ONY C27 H20 SINGLE n 1.089 0.0100 0.971 0.0135 -ONY C27 H21 SINGLE n 1.089 0.0100 0.971 0.0135 -ONY C27 H22 SINGLE n 1.089 0.0100 0.971 0.0135 +ONY C08 C10 SINGLE n 1.479 0.0100 1.479 0.0100 +ONY C08 O07 SINGLE y 1.344 0.0100 1.344 0.0100 +ONY C08 N09 DOUBLE y 1.300 0.0100 1.300 0.0100 +ONY N06 O07 SINGLE y 1.416 0.0100 1.416 0.0100 +ONY C05 N09 SINGLE y 1.333 0.0200 1.333 0.0200 +ONY C05 N06 DOUBLE y 1.310 0.0200 1.310 0.0200 +ONY C04 C05 SINGLE n 1.488 0.0110 1.488 0.0110 +ONY C03 C04 SINGLE n 1.520 0.0151 1.520 0.0151 +ONY C03 N02 SINGLE n 1.470 0.0100 1.470 0.0100 +ONY C13 C14 SINGLE n 1.510 0.0100 1.510 0.0100 +ONY C11 C13 SINGLE n 1.522 0.0121 1.522 0.0121 +ONY C15 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 +ONY C14 C15 SINGLE y 1.387 0.0105 1.387 0.0105 +ONY C16 C17 SINGLE y 1.377 0.0100 1.377 0.0100 +ONY C14 C19 DOUBLE y 1.387 0.0105 1.387 0.0105 +ONY C17 O20 SINGLE n 1.393 0.0141 1.393 0.0141 +ONY C17 C18 DOUBLE y 1.377 0.0100 1.377 0.0100 +ONY C18 C19 SINGLE y 1.385 0.0100 1.385 0.0100 +ONY C21 O20 SINGLE n 1.392 0.0100 1.392 0.0100 +ONY C11 N02 SINGLE n 1.354 0.0118 1.354 0.0118 +ONY C01 N02 SINGLE n 1.450 0.0200 1.450 0.0200 +ONY C11 O12 DOUBLE n 1.226 0.0100 1.226 0.0100 +ONY C21 C26 SINGLE y 1.378 0.0100 1.378 0.0100 +ONY C21 C22 DOUBLE y 1.378 0.0128 1.378 0.0128 +ONY C25 C26 DOUBLE y 1.386 0.0100 1.386 0.0100 +ONY C22 C23 SINGLE y 1.387 0.0100 1.387 0.0100 +ONY C25 C27 SINGLE n 1.507 0.0100 1.507 0.0100 +ONY C24 C25 SINGLE y 1.402 0.0100 1.402 0.0100 +ONY C23 C24 DOUBLE y 1.396 0.0100 1.396 0.0100 +ONY C24 C28 SINGLE n 1.442 0.0100 1.442 0.0100 +ONY C28 N29 TRIPLE n 1.143 0.0104 1.143 0.0104 +ONY C01 H1 SINGLE n 1.092 0.0100 0.973 0.0189 +ONY C01 H2 SINGLE n 1.092 0.0100 0.973 0.0189 +ONY C01 H3 SINGLE n 1.092 0.0100 0.973 0.0189 +ONY C03 H4 SINGLE n 1.092 0.0100 0.976 0.0100 +ONY C03 H5 SINGLE n 1.092 0.0100 0.976 0.0100 +ONY C04 H6 SINGLE n 1.092 0.0100 0.970 0.0100 +ONY C04 H7 SINGLE n 1.092 0.0100 0.970 0.0100 +ONY C10 H8 SINGLE n 1.092 0.0100 0.970 0.0138 +ONY C10 H9 SINGLE n 1.092 0.0100 0.970 0.0138 +ONY C10 H10 SINGLE n 1.092 0.0100 0.970 0.0138 +ONY C13 H11 SINGLE n 1.092 0.0100 0.980 0.0163 +ONY C13 H12 SINGLE n 1.092 0.0100 0.980 0.0163 +ONY C15 H13 SINGLE n 1.085 0.0150 0.944 0.0143 +ONY C16 H14 SINGLE n 1.085 0.0150 0.942 0.0174 +ONY C18 H15 SINGLE n 1.085 0.0150 0.942 0.0174 +ONY C19 H16 SINGLE n 1.085 0.0150 0.944 0.0143 +ONY C22 H17 SINGLE n 1.085 0.0150 0.943 0.0166 +ONY C23 H18 SINGLE n 1.085 0.0150 0.942 0.0131 +ONY C26 H19 SINGLE n 1.085 0.0150 0.945 0.0144 +ONY C27 H20 SINGLE n 1.092 0.0100 0.972 0.0144 +ONY C27 H21 SINGLE n 1.092 0.0100 0.972 0.0144 +ONY C27 H22 SINGLE n 1.092 0.0100 0.972 0.0144 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -142,95 +199,96 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ONY N02 C01 H1 109.634 1.50 -ONY N02 C01 H2 109.634 1.50 -ONY N02 C01 H3 109.634 1.50 -ONY H1 C01 H2 109.408 1.50 -ONY H1 C01 H3 109.408 1.50 -ONY H2 C01 H3 109.408 1.50 -ONY C04 C03 N02 113.395 1.61 -ONY C04 C03 H4 109.046 1.50 -ONY C04 C03 H5 109.046 1.50 -ONY N02 C03 H4 108.976 1.50 -ONY N02 C03 H5 108.976 1.50 -ONY H4 C03 H5 107.776 1.50 -ONY C05 C04 C03 112.857 1.50 -ONY C05 C04 H6 108.392 1.50 -ONY C05 C04 H7 108.392 1.50 -ONY C03 C04 H6 108.920 1.50 -ONY C03 C04 H7 108.920 1.50 -ONY H6 C04 H7 107.724 1.50 -ONY N09 C05 N06 109.197 1.52 -ONY N09 C05 C04 123.931 3.00 -ONY N06 C05 C04 126.873 1.50 -ONY C10 C08 O07 118.378 1.50 -ONY C10 C08 N09 129.904 1.50 -ONY O07 C08 N09 111.718 1.50 -ONY C08 C10 H8 109.479 1.50 -ONY C08 C10 H9 109.479 1.50 -ONY C08 C10 H10 109.479 1.50 -ONY H8 C10 H9 109.215 1.50 -ONY H8 C10 H10 109.215 1.50 -ONY H9 C10 H10 109.215 1.50 -ONY C13 C11 N02 117.132 1.50 -ONY C13 C11 O12 121.524 1.82 -ONY N02 C11 O12 121.343 2.26 -ONY C14 C13 C11 111.650 2.25 -ONY C14 C13 H11 109.288 1.50 -ONY C14 C13 H12 109.288 1.50 -ONY C11 C13 H11 109.327 1.50 -ONY C11 C13 H12 109.327 1.50 -ONY H11 C13 H12 108.049 1.50 -ONY C13 C14 C15 121.092 1.50 -ONY C13 C14 C19 121.092 1.50 -ONY C15 C14 C19 117.815 1.50 -ONY C16 C15 C14 121.453 1.50 -ONY C16 C15 H13 119.220 1.50 -ONY C14 C15 H13 119.327 1.50 -ONY C15 C16 C17 119.144 1.50 -ONY C15 C16 H14 120.340 1.50 -ONY C17 C16 H14 120.516 1.50 -ONY C16 C17 O20 119.505 3.00 -ONY C16 C17 C18 120.990 1.50 -ONY O20 C17 C18 119.505 3.00 -ONY C17 C18 C19 119.144 1.50 -ONY C17 C18 H15 120.516 1.50 -ONY C19 C18 H15 120.340 1.50 -ONY C14 C19 C18 121.453 1.50 -ONY C14 C19 H16 119.327 1.50 -ONY C18 C19 H16 119.220 1.50 -ONY O20 C21 C26 118.982 3.00 -ONY O20 C21 C22 119.968 3.00 -ONY C26 C21 C22 121.051 1.50 -ONY C21 C22 C23 119.335 1.50 -ONY C21 C22 H17 120.420 1.50 -ONY C23 C22 H17 120.244 1.50 -ONY C22 C23 C24 120.056 1.50 -ONY C22 C23 H18 119.755 1.50 -ONY C24 C23 H18 120.189 1.50 -ONY C25 C24 C23 119.945 1.50 -ONY C25 C24 C28 120.142 1.54 -ONY C23 C24 C28 119.914 1.50 -ONY C26 C25 C27 119.452 1.50 -ONY C26 C25 C24 118.675 1.50 -ONY C27 C25 C24 121.873 1.50 -ONY C21 C26 C25 120.938 1.50 -ONY C21 C26 H19 120.066 1.50 -ONY C25 C26 H19 118.996 1.50 -ONY C25 C27 H20 109.545 1.50 -ONY C25 C27 H21 109.545 1.50 -ONY C25 C27 H22 109.545 1.50 -ONY H20 C27 H21 109.348 1.50 -ONY H20 C27 H22 109.348 1.50 -ONY H21 C27 H22 109.348 1.50 -ONY C24 C28 N29 177.968 1.50 -ONY C03 N02 C11 121.728 3.00 -ONY C03 N02 C01 116.831 1.50 -ONY C11 N02 C01 121.441 3.00 -ONY O07 N06 C05 106.647 1.50 -ONY C08 N09 C05 106.502 1.65 -ONY C08 O07 N06 105.936 1.50 -ONY C17 O20 C21 119.193 2.13 +ONY N02 C01 H1 109.583 1.50 +ONY N02 C01 H2 109.583 1.50 +ONY N02 C01 H3 109.583 1.50 +ONY H1 C01 H2 109.430 1.62 +ONY H1 C01 H3 109.430 1.62 +ONY H2 C01 H3 109.430 1.62 +ONY C04 C03 N02 111.485 2.16 +ONY C04 C03 H4 108.978 3.00 +ONY C04 C03 H5 108.978 3.00 +ONY N02 C03 H4 108.985 1.50 +ONY N02 C03 H5 108.985 1.50 +ONY H4 C03 H5 107.882 1.50 +ONY C05 C04 C03 112.494 1.50 +ONY C05 C04 H6 108.905 1.50 +ONY C05 C04 H7 108.905 1.50 +ONY C03 C04 H6 108.873 1.50 +ONY C03 C04 H7 108.873 1.50 +ONY H6 C04 H7 107.757 1.50 +ONY N09 C05 N06 110.806 2.95 +ONY N09 C05 C04 122.669 3.00 +ONY N06 C05 C04 126.525 3.00 +ONY C10 C08 O07 117.370 1.50 +ONY C10 C08 N09 128.892 1.50 +ONY O07 C08 N09 113.739 1.50 +ONY C08 C10 H8 109.469 1.50 +ONY C08 C10 H9 109.469 1.50 +ONY C08 C10 H10 109.469 1.50 +ONY H8 C10 H9 109.359 1.50 +ONY H8 C10 H10 109.359 1.50 +ONY H9 C10 H10 109.359 1.50 +ONY C13 C11 N02 117.580 2.94 +ONY C13 C11 O12 120.875 2.86 +ONY N02 C11 O12 121.545 3.00 +ONY C14 C13 C11 113.420 2.91 +ONY C14 C13 H11 109.234 1.50 +ONY C14 C13 H12 109.234 1.50 +ONY C11 C13 H11 109.133 1.50 +ONY C11 C13 H12 109.133 1.50 +ONY H11 C13 H12 107.963 1.50 +ONY C13 C14 C15 121.072 1.50 +ONY C13 C14 C19 121.072 1.50 +ONY C15 C14 C19 117.857 1.50 +ONY C16 C15 C14 121.446 1.50 +ONY C16 C15 H13 119.216 1.50 +ONY C14 C15 H13 119.338 1.50 +ONY C15 C16 C17 119.123 1.50 +ONY C15 C16 H14 120.373 1.50 +ONY C17 C16 H14 120.504 1.50 +ONY C16 C17 O20 119.497 3.00 +ONY C16 C17 C18 121.007 1.50 +ONY O20 C17 C18 119.497 3.00 +ONY C17 C18 C19 119.123 1.50 +ONY C17 C18 H15 120.504 1.50 +ONY C19 C18 H15 120.373 1.50 +ONY C14 C19 C18 121.446 1.50 +ONY C14 C19 H16 119.338 1.50 +ONY C18 C19 H16 119.216 1.50 +ONY O20 C21 C26 119.270 3.00 +ONY O20 C21 C22 119.603 3.00 +ONY C26 C21 C22 121.126 1.50 +ONY C21 C22 C23 119.287 1.50 +ONY C21 C22 H17 120.422 1.50 +ONY C23 C22 H17 120.291 1.50 +ONY C22 C23 C24 120.153 1.50 +ONY C22 C23 H18 119.681 1.50 +ONY C24 C23 H18 120.166 1.50 +ONY C25 C24 C23 120.204 1.50 +ONY C25 C24 C28 119.952 1.81 +ONY C23 C24 C28 119.843 1.68 +ONY C26 C25 C27 119.525 1.96 +ONY C26 C25 C24 118.250 1.50 +ONY C27 C25 C24 122.226 1.50 +ONY C21 C26 C25 120.979 1.50 +ONY C21 C26 H19 120.108 1.50 +ONY C25 C26 H19 118.913 1.50 +ONY C25 C27 H20 109.560 1.50 +ONY C25 C27 H21 109.560 1.50 +ONY C25 C27 H22 109.560 1.50 +ONY H20 C27 H21 109.334 1.91 +ONY H20 C27 H22 109.334 1.91 +ONY H21 C27 H22 109.334 1.91 +ONY C24 C28 N29 180.000 3.00 +ONY C03 N02 C11 121.611 3.00 +ONY C03 N02 C01 116.851 1.50 +ONY C11 N02 C01 121.539 3.00 +ONY O07 N06 C05 104.622 1.50 +ONY C08 N09 C05 104.099 1.50 +ONY C08 O07 N06 106.735 1.50 +ONY C17 O20 C21 118.709 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -241,98 +299,123 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ONY sp2_sp3_31 C03 N02 C01 H1 0.000 10.0 6 -ONY const_17 C15 C16 C17 O20 180.000 10.0 2 -ONY const_22 O20 C17 C18 C19 180.000 10.0 2 -ONY sp2_sp2_1 C16 C17 O20 C21 180.000 5.0 2 -ONY const_24 C17 C18 C19 C14 0.000 10.0 2 -ONY const_56 O20 C21 C22 C23 180.000 10.0 2 -ONY const_30 O20 C21 C26 C25 180.000 10.0 2 -ONY sp2_sp2_3 C26 C21 O20 C17 180.000 5.0 2 -ONY const_44 C21 C22 C23 C24 0.000 10.0 2 -ONY const_41 C22 C23 C24 C28 180.000 10.0 2 -ONY const_39 C28 C24 C25 C27 0.000 10.0 2 -ONY other_tor_1 N29 C28 C24 C25 90.000 10.0 1 -ONY const_34 C27 C25 C26 C21 180.000 10.0 2 -ONY sp2_sp3_37 C26 C25 C27 H20 150.000 10.0 6 -ONY sp3_sp3_1 N02 C03 C04 C05 180.000 10.0 3 -ONY sp2_sp3_14 C11 N02 C03 C04 120.000 10.0 6 -ONY const_sp2_sp2_7 C05 N06 O07 C08 0.000 5.0 2 -ONY sp2_sp3_8 N09 C05 C04 C03 -90.000 10.0 6 -ONY const_49 C04 C05 N06 O07 180.000 10.0 2 -ONY const_sp2_sp2_2 C04 C05 N09 C08 180.000 5.0 2 -ONY const_sp2_sp2_4 C10 C08 N09 C05 180.000 5.0 2 -ONY const_sp2_sp2_6 C10 C08 O07 N06 180.000 5.0 2 -ONY sp2_sp3_1 O07 C08 C10 H8 150.000 10.0 6 -ONY sp2_sp2_5 C13 C11 N02 C03 180.000 5.0 2 -ONY sp2_sp3_26 N02 C11 C13 C14 120.000 10.0 6 -ONY sp2_sp3_20 C15 C14 C13 C11 -90.000 10.0 6 -ONY const_52 C13 C14 C19 C18 180.000 10.0 2 -ONY const_10 C13 C14 C15 C16 180.000 10.0 2 -ONY const_12 C14 C15 C16 C17 0.000 10.0 2 +ONY sp2_sp3_1 C03 N02 C01 H1 0.000 20.0 6 +ONY const_0 C15 C16 C17 O20 180.000 0.0 1 +ONY const_1 O20 C17 C18 C19 180.000 0.0 1 +ONY sp2_sp2_1 C16 C17 O20 C21 180.000 5.0 2 +ONY const_2 C17 C18 C19 C14 0.000 0.0 1 +ONY const_3 O20 C21 C22 C23 180.000 0.0 1 +ONY const_4 O20 C21 C26 C25 180.000 0.0 1 +ONY sp2_sp2_2 C26 C21 O20 C17 180.000 5.0 2 +ONY const_5 C21 C22 C23 C24 0.000 0.0 1 +ONY const_6 C22 C23 C24 C28 180.000 0.0 1 +ONY const_7 C28 C24 C25 C27 0.000 0.0 1 +ONY const_8 C27 C25 C26 C21 180.000 0.0 1 +ONY sp2_sp3_2 C26 C25 C27 H20 150.000 20.0 6 +ONY sp3_sp3_1 N02 C03 C04 C05 180.000 10.0 3 +ONY sp2_sp3_3 C11 N02 C03 C04 120.000 20.0 6 +ONY const_9 C05 N06 O07 C08 0.000 0.0 1 +ONY sp2_sp3_4 N09 C05 C04 C03 -90.000 20.0 6 +ONY const_10 C04 C05 N06 O07 180.000 0.0 1 +ONY const_11 C04 C05 N09 C08 180.000 0.0 1 +ONY const_12 C10 C08 N09 C05 180.000 0.0 1 +ONY const_13 C10 C08 O07 N06 180.000 0.0 1 +ONY sp2_sp3_5 O07 C08 C10 H8 150.000 20.0 6 +ONY sp2_sp2_3 C13 C11 N02 C03 180.000 5.0 2 +ONY sp2_sp3_6 N02 C11 C13 C14 120.000 20.0 6 +ONY sp2_sp3_7 C15 C14 C13 C11 -90.000 20.0 6 +ONY const_14 C13 C14 C19 C18 180.000 0.0 1 +ONY const_15 C13 C14 C15 C16 180.000 0.0 1 +ONY const_16 C14 C15 C16 C17 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ONY plan-1 C13 0.020 -ONY plan-1 C14 0.020 -ONY plan-1 C15 0.020 -ONY plan-1 C16 0.020 -ONY plan-1 C17 0.020 -ONY plan-1 C18 0.020 -ONY plan-1 C19 0.020 -ONY plan-1 H13 0.020 -ONY plan-1 H14 0.020 -ONY plan-1 H15 0.020 -ONY plan-1 H16 0.020 -ONY plan-1 O20 0.020 -ONY plan-2 C21 0.020 -ONY plan-2 C22 0.020 -ONY plan-2 C23 0.020 -ONY plan-2 C24 0.020 -ONY plan-2 C25 0.020 -ONY plan-2 C26 0.020 -ONY plan-2 C27 0.020 -ONY plan-2 C28 0.020 -ONY plan-2 H17 0.020 -ONY plan-2 H18 0.020 -ONY plan-2 H19 0.020 -ONY plan-2 O20 0.020 -ONY plan-3 C04 0.020 -ONY plan-3 C05 0.020 -ONY plan-3 C08 0.020 -ONY plan-3 C10 0.020 -ONY plan-3 N06 0.020 -ONY plan-3 N09 0.020 -ONY plan-3 O07 0.020 -ONY plan-4 C11 0.020 -ONY plan-4 C13 0.020 -ONY plan-4 N02 0.020 -ONY plan-4 O12 0.020 -ONY plan-5 C01 0.020 -ONY plan-5 C03 0.020 -ONY plan-5 C11 0.020 -ONY plan-5 N02 0.020 +ONY plan-1 C13 0.020 +ONY plan-1 C14 0.020 +ONY plan-1 C15 0.020 +ONY plan-1 C16 0.020 +ONY plan-1 C17 0.020 +ONY plan-1 C18 0.020 +ONY plan-1 C19 0.020 +ONY plan-1 H13 0.020 +ONY plan-1 H14 0.020 +ONY plan-1 H15 0.020 +ONY plan-1 H16 0.020 +ONY plan-1 O20 0.020 +ONY plan-2 C21 0.020 +ONY plan-2 C22 0.020 +ONY plan-2 C23 0.020 +ONY plan-2 C24 0.020 +ONY plan-2 C25 0.020 +ONY plan-2 C26 0.020 +ONY plan-2 C27 0.020 +ONY plan-2 C28 0.020 +ONY plan-2 H17 0.020 +ONY plan-2 H18 0.020 +ONY plan-2 H19 0.020 +ONY plan-2 O20 0.020 +ONY plan-3 C04 0.020 +ONY plan-3 C05 0.020 +ONY plan-3 C08 0.020 +ONY plan-3 C10 0.020 +ONY plan-3 N06 0.020 +ONY plan-3 N09 0.020 +ONY plan-3 O07 0.020 +ONY plan-4 C11 0.020 +ONY plan-4 C13 0.020 +ONY plan-4 N02 0.020 +ONY plan-4 O12 0.020 +ONY plan-5 C01 0.020 +ONY plan-5 C03 0.020 +ONY plan-5 C11 0.020 +ONY plan-5 N02 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ONY ring-1 C14 YES +ONY ring-1 C15 YES +ONY ring-1 C16 YES +ONY ring-1 C17 YES +ONY ring-1 C18 YES +ONY ring-1 C19 YES +ONY ring-2 C21 YES +ONY ring-2 C22 YES +ONY ring-2 C23 YES +ONY ring-2 C24 YES +ONY ring-2 C25 YES +ONY ring-2 C26 YES +ONY ring-3 C05 YES +ONY ring-3 C08 YES +ONY ring-3 N06 YES +ONY ring-3 N09 YES +ONY ring-3 O07 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -ONY SMILES ACDLabs 12.01 CN(CCc1noc(n1)C)C(=O)Cc2ccc(cc2)Oc3cc(c(cc3)C#N)C -ONY InChI InChI 1.03 InChI=1S/C22H22N4O3/c1-15-12-20(9-6-18(15)14-23)28-19-7-4-17(5-8-19)13-22(27)26(3)11-10-21-24-16(2)29-25-21/h4-9,12H,10-11,13H2,1-3H3 -ONY InChIKey InChI 1.03 IRHPSNSMVQKDNH-UHFFFAOYSA-N -ONY SMILES_CANONICAL CACTVS 3.385 CN(CCc1noc(C)n1)C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2 -ONY SMILES CACTVS 3.385 CN(CCc1noc(C)n1)C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2 -ONY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N(C)CCc3nc(on3)C -ONY SMILES "OpenEye OEToolkits" 2.0.7 Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N(C)CCc3nc(on3)C +ONY SMILES ACDLabs 12.01 "CN(CCc1noc(n1)C)C(=O)Cc2ccc(cc2)Oc3cc(c(cc3)C#N)C" +ONY InChI InChI 1.03 "InChI=1S/C22H22N4O3/c1-15-12-20(9-6-18(15)14-23)28-19-7-4-17(5-8-19)13-22(27)26(3)11-10-21-24-16(2)29-25-21/h4-9,12H,10-11,13H2,1-3H3" +ONY InChIKey InChI 1.03 IRHPSNSMVQKDNH-UHFFFAOYSA-N +ONY SMILES_CANONICAL CACTVS 3.385 "CN(CCc1noc(C)n1)C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2" +ONY SMILES CACTVS 3.385 "CN(CCc1noc(C)n1)C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2" +ONY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N(C)CCc3nc(on3)C" +ONY SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N(C)CCc3nc(on3)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ONY acedrg 243 "dictionary generator" -ONY acedrg_database 11 "data source" -ONY rdkit 2017.03.2 "Chemoinformatics tool" -ONY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ONY acedrg 326 "dictionary generator" +ONY acedrg_database 12 "data source" +ONY rdkit 2023.03.3 "Chemoinformatics tool" +ONY servalcat 0.4.120 'optimization tool' diff --git a/o/ORG.cif b/o/ORG.cif index d31ff2e35..2a5a0353f 100644 --- a/o/ORG.cif +++ b/o/ORG.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,115 +7,164 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ORG ORG 4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile NON-POLYMER 42 21 . -# +ORG ORG "4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile" NON-POLYMER 42 21 . + data_comp_ORG -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ORG N1 N NRD6 0 45.426 16.543 59.737 -ORG C2 C CR6 0 45.281 15.228 60.028 -ORG N3 N NRD6 0 44.825 14.776 61.219 -ORG C4 C CR6 0 44.499 15.713 62.135 -ORG N5 N NRD6 0 44.624 17.043 61.895 -ORG C6 C CR6 0 45.087 17.409 60.696 -ORG N7 N NH1 0 45.611 14.300 59.080 -ORG N8 N NT 0 44.030 15.306 63.358 -ORG C9 C CSP 0 45.227 18.816 60.421 -ORG C10 C CH2 0 43.355 14.014 63.529 -ORG C11 C CH2 0 43.564 13.474 64.932 -ORG N12 N NT1 0 43.091 14.433 65.926 -ORG C13 C CH2 0 43.809 15.697 65.784 -ORG C14 C CH2 0 43.637 16.273 64.391 -ORG N15 N NSP 0 45.364 19.937 60.208 -ORG C16 C CH1 0 46.189 14.593 57.772 -ORG C17 C CH2 0 47.666 14.920 57.900 -ORG C18 C CH2 0 48.292 15.216 56.538 -ORG C19 C CH2 0 48.068 14.074 55.561 -ORG C20 C CH2 0 46.594 13.730 55.445 -ORG C21 C CH2 0 45.981 13.435 56.813 -ORG HN7 H H 0 45.460 13.463 59.285 -ORG H10 H H 0 42.396 14.124 63.363 -ORG H10A H H 0 43.698 13.362 62.886 -ORG H11 H H 0 44.523 13.296 65.077 -ORG H11A H H 0 43.075 12.624 65.035 -ORG HN12 H H 0 42.215 14.570 65.819 -ORG H13 H H 0 44.767 15.550 65.963 -ORG H13A H H 0 43.470 16.341 66.449 -ORG H14 H H 0 42.699 16.526 64.257 -ORG H14A H H 0 44.180 17.083 64.319 -ORG H16 H H 0 45.730 15.381 57.399 -ORG H17 H H 0 47.776 15.699 58.486 -ORG H17A H H 0 48.131 14.162 58.315 -ORG H18 H H 0 49.256 15.363 56.649 -ORG H18A H H 0 47.899 16.038 56.172 -ORG H19 H H 0 48.563 13.284 55.865 -ORG H19A H H 0 48.413 14.328 54.678 -ORG H20 H H 0 46.488 12.946 54.865 -ORG H20A H H 0 46.117 14.482 55.030 -ORG H21 H H 0 45.019 13.268 56.710 -ORG H21A H H 0 46.391 12.626 57.187 +ORG N1 N1 N N20 0 45.558 16.555 59.817 +ORG C2 C2 C CR6 0 45.312 15.253 60.046 +ORG N3 N3 N N20 0 44.731 14.804 61.178 +ORG C4 C4 C CR6 0 44.396 15.724 62.106 +ORG N5 N5 N N20 0 44.628 17.045 61.914 +ORG C6 C6 C CR6 0 45.202 17.398 60.772 +ORG N7 N7 N NH1 0 45.646 14.339 59.121 +ORG N8 N8 N NH0 0 43.795 15.312 63.290 +ORG C9 C9 C CSP 0 45.456 18.809 60.554 +ORG C10 C10 C CH2 0 43.497 13.902 63.596 +ORG C11 C11 C CH2 0 44.117 13.498 64.920 +ORG N12 N12 N N31 0 43.716 14.430 66.005 +ORG C13 C13 C CH2 0 44.006 15.849 65.681 +ORG C14 C14 C CH2 0 43.384 16.243 64.355 +ORG N15 N15 N NSP 0 45.656 19.917 60.383 +ORG C16 C16 C CH1 0 46.226 14.625 57.800 +ORG C17 C17 C CH2 0 47.750 14.647 57.891 +ORG C18 C18 C CH2 0 48.415 14.893 56.528 +ORG C19 C19 C CH2 0 47.910 13.919 55.453 +ORG C20 C20 C CH2 0 46.382 13.854 55.378 +ORG C21 C21 C CH2 0 45.742 13.621 56.755 +ORG HN7 HN7 H H 0 45.520 13.520 59.342 +ORG H10 H10 H H 0 43.841 13.318 62.893 +ORG H10A H10A H H 0 42.525 13.774 63.641 +ORG H11 H11 H H 0 45.090 13.489 64.838 +ORG H11A H11A H H 0 43.826 12.594 65.153 +ORG HN12 HN12 H H 0 44.100 14.197 66.779 +ORG H13 H13 H H 0 44.973 15.987 65.644 +ORG H13A H13A H H 0 43.648 16.418 66.390 +ORG H14 H14 H H 0 42.407 16.234 64.440 +ORG H14A H14A H H 0 43.654 17.155 64.136 +ORG H16 H16 H H 0 45.923 15.519 57.517 +ORG H17 H17 H H 0 48.065 13.791 58.254 +ORG H17A H17A H H 0 48.023 15.355 58.513 +ORG H18 H18 H H 0 49.387 14.794 56.621 +ORG H18A H18A H H 0 48.233 15.815 56.240 +ORG H19 H19 H H 0 48.260 13.021 55.645 +ORG H19A H19A H H 0 48.262 14.196 54.579 +ORG H20 H20 H H 0 46.120 13.126 54.774 +ORG H20A H20A H H 0 46.041 14.695 55.000 +ORG H21 H21 H H 0 44.767 13.691 56.673 +ORG H21A H21A H H 0 45.951 12.712 57.060 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ORG N1 N[6a](C[6a]N[6a]C)(C[6a]N[6a]N){1|C<3>} +ORG C2 C[6a](N[6a]C[6a])2(NC[6]H){1|C<2>,1|N<2>,1|N<3>} +ORG N3 N[6a](C[6a]N[6a]N[6])(C[6a]N[6a]N){1|C<3>,2|C<4>} +ORG C4 C[6a](N[6a]C[6a])2(N[6]C[6]2){1|C<2>,1|N<2>,1|N<3>,2|C<4>,4|H<1>} +ORG N5 N[6a](C[6a]N[6a]N[6])(C[6a]N[6a]C){1|C<3>,2|C<4>} +ORG C6 C[6a](N[6a]C[6a])2(CN){1|N<2>,2|N<3>} +ORG N7 N(C[6a]N[6a]2)(C[6]C[6]2H)(H) +ORG N8 N[6](C[6a]N[6a]2)(C[6]C[6]HH)2{1|N<3>,2|C<3>,4|H<1>} +ORG C9 C(C[6a]N[6a]2)(N) +ORG C10 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<4>,2|N<2>,3|H<1>} +ORG C11 C[6](C[6]N[6]HH)(N[6]C[6]H)(H)2{1|C<3>,1|C<4>,2|H<1>} +ORG N12 N[6](C[6]C[6]HH)2(H){1|N<3>,4|H<1>} +ORG C13 C[6](C[6]N[6]HH)(N[6]C[6]H)(H)2{1|C<3>,1|C<4>,2|H<1>} +ORG C14 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<4>,2|N<2>,3|H<1>} +ORG N15 N(CC[6a]) +ORG C16 C[6](C[6]C[6]HH)2(NC[6a]H)(H){1|C<4>,4|H<1>} +ORG C17 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,4|H<1>} +ORG C18 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<3>,3|H<1>} +ORG C19 C[6](C[6]C[6]HH)2(H)2{1|C<4>,4|H<1>} +ORG C20 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<3>,3|H<1>} +ORG C21 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,4|H<1>} +ORG HN7 H(NC[6a]C[6]) +ORG H10 H(C[6]C[6]N[6]H) +ORG H10A H(C[6]C[6]N[6]H) +ORG H11 H(C[6]C[6]N[6]H) +ORG H11A H(C[6]C[6]N[6]H) +ORG HN12 H(N[6]C[6]2) +ORG H13 H(C[6]C[6]N[6]H) +ORG H13A H(C[6]C[6]N[6]H) +ORG H14 H(C[6]C[6]N[6]H) +ORG H14A H(C[6]C[6]N[6]H) +ORG H16 H(C[6]C[6]2N) +ORG H17 H(C[6]C[6]2H) +ORG H17A H(C[6]C[6]2H) +ORG H18 H(C[6]C[6]2H) +ORG H18A H(C[6]C[6]2H) +ORG H19 H(C[6]C[6]2H) +ORG H19A H(C[6]C[6]2H) +ORG H20 H(C[6]C[6]2H) +ORG H20A H(C[6]C[6]2H) +ORG H21 H(C[6]C[6]2H) +ORG H21A H(C[6]C[6]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ORG N1 C2 DOUBLE y 1.349 0.0111 1.349 0.0111 -ORG N1 C6 SINGLE y 1.331 0.0124 1.331 0.0124 -ORG C2 N3 SINGLE y 1.344 0.0136 1.344 0.0136 -ORG C2 N7 SINGLE n 1.350 0.0189 1.350 0.0189 -ORG N3 C4 DOUBLE y 1.344 0.0100 1.344 0.0100 -ORG C4 N5 SINGLE y 1.349 0.0117 1.349 0.0117 -ORG C4 N8 SINGLE n 1.357 0.0112 1.357 0.0112 -ORG N5 C6 DOUBLE y 1.331 0.0124 1.331 0.0124 -ORG C6 C9 SINGLE n 1.440 0.0102 1.440 0.0102 -ORG N7 C16 SINGLE n 1.457 0.0100 1.457 0.0100 -ORG N8 C10 SINGLE n 1.460 0.0100 1.460 0.0100 -ORG N8 C14 SINGLE n 1.460 0.0100 1.460 0.0100 -ORG C9 N15 TRIPLE n 1.149 0.0200 1.149 0.0200 -ORG C10 C11 SINGLE n 1.516 0.0100 1.516 0.0100 -ORG C11 N12 SINGLE n 1.460 0.0112 1.460 0.0112 -ORG N12 C13 SINGLE n 1.460 0.0112 1.460 0.0112 -ORG C13 C14 SINGLE n 1.516 0.0100 1.516 0.0100 -ORG C16 C17 SINGLE n 1.516 0.0100 1.516 0.0100 -ORG C16 C21 SINGLE n 1.516 0.0100 1.516 0.0100 -ORG C17 C18 SINGLE n 1.527 0.0100 1.527 0.0100 -ORG C18 C19 SINGLE n 1.516 0.0136 1.516 0.0136 -ORG C19 C20 SINGLE n 1.515 0.0126 1.515 0.0126 -ORG C20 C21 SINGLE n 1.527 0.0100 1.527 0.0100 -ORG N7 HN7 SINGLE n 1.016 0.0100 0.873 0.0200 -ORG C10 H10 SINGLE n 1.089 0.0100 0.980 0.0193 -ORG C10 H10A SINGLE n 1.089 0.0100 0.980 0.0193 -ORG C11 H11 SINGLE n 1.089 0.0100 0.986 0.0200 -ORG C11 H11A SINGLE n 1.089 0.0100 0.986 0.0200 -ORG N12 HN12 SINGLE n 1.036 0.0160 0.893 0.0200 -ORG C13 H13 SINGLE n 1.089 0.0100 0.986 0.0200 -ORG C13 H13A SINGLE n 1.089 0.0100 0.986 0.0200 -ORG C14 H14 SINGLE n 1.089 0.0100 0.980 0.0193 -ORG C14 H14A SINGLE n 1.089 0.0100 0.980 0.0193 -ORG C16 H16 SINGLE n 1.089 0.0100 0.986 0.0100 -ORG C17 H17 SINGLE n 1.089 0.0100 0.981 0.0121 -ORG C17 H17A SINGLE n 1.089 0.0100 0.981 0.0121 -ORG C18 H18 SINGLE n 1.089 0.0100 0.982 0.0131 -ORG C18 H18A SINGLE n 1.089 0.0100 0.982 0.0131 -ORG C19 H19 SINGLE n 1.089 0.0100 0.981 0.0138 -ORG C19 H19A SINGLE n 1.089 0.0100 0.981 0.0138 -ORG C20 H20 SINGLE n 1.089 0.0100 0.982 0.0131 -ORG C20 H20A SINGLE n 1.089 0.0100 0.982 0.0131 -ORG C21 H21 SINGLE n 1.089 0.0100 0.981 0.0121 -ORG C21 H21A SINGLE n 1.089 0.0100 0.981 0.0121 +ORG N1 C2 DOUBLE y 1.341 0.0136 1.341 0.0136 +ORG N1 C6 SINGLE y 1.332 0.0200 1.332 0.0200 +ORG C2 N3 SINGLE y 1.346 0.0100 1.346 0.0100 +ORG C2 N7 SINGLE n 1.334 0.0100 1.334 0.0100 +ORG N3 C4 DOUBLE y 1.345 0.0100 1.345 0.0100 +ORG C4 N5 SINGLE y 1.350 0.0118 1.350 0.0118 +ORG C4 N8 SINGLE n 1.353 0.0154 1.353 0.0154 +ORG N5 C6 DOUBLE y 1.332 0.0200 1.332 0.0200 +ORG C6 C9 SINGLE n 1.450 0.0200 1.450 0.0200 +ORG N7 C16 SINGLE n 1.463 0.0100 1.463 0.0100 +ORG N8 C10 SINGLE n 1.460 0.0100 1.460 0.0100 +ORG N8 C14 SINGLE n 1.460 0.0100 1.460 0.0100 +ORG C9 N15 TRIPLE n 1.139 0.0152 1.139 0.0152 +ORG C10 C11 SINGLE n 1.512 0.0108 1.512 0.0108 +ORG C11 N12 SINGLE n 1.468 0.0169 1.468 0.0169 +ORG N12 C13 SINGLE n 1.468 0.0169 1.468 0.0169 +ORG C13 C14 SINGLE n 1.512 0.0108 1.512 0.0108 +ORG C16 C17 SINGLE n 1.519 0.0100 1.519 0.0100 +ORG C16 C21 SINGLE n 1.519 0.0100 1.519 0.0100 +ORG C17 C18 SINGLE n 1.528 0.0111 1.528 0.0111 +ORG C18 C19 SINGLE n 1.515 0.0198 1.515 0.0198 +ORG C19 C20 SINGLE n 1.514 0.0182 1.514 0.0182 +ORG C20 C21 SINGLE n 1.528 0.0111 1.528 0.0111 +ORG N7 HN7 SINGLE n 1.013 0.0120 0.854 0.0171 +ORG C10 H10 SINGLE n 1.092 0.0100 0.979 0.0176 +ORG C10 H10A SINGLE n 1.092 0.0100 0.979 0.0176 +ORG C11 H11 SINGLE n 1.092 0.0100 0.977 0.0100 +ORG C11 H11A SINGLE n 1.092 0.0100 0.977 0.0100 +ORG N12 HN12 SINGLE n 1.018 0.0520 0.894 0.0200 +ORG C13 H13 SINGLE n 1.092 0.0100 0.977 0.0100 +ORG C13 H13A SINGLE n 1.092 0.0100 0.977 0.0100 +ORG C14 H14 SINGLE n 1.092 0.0100 0.979 0.0176 +ORG C14 H14A SINGLE n 1.092 0.0100 0.979 0.0176 +ORG C16 H16 SINGLE n 1.092 0.0100 0.985 0.0100 +ORG C17 H17 SINGLE n 1.092 0.0100 0.981 0.0131 +ORG C17 H17A SINGLE n 1.092 0.0100 0.981 0.0131 +ORG C18 H18 SINGLE n 1.092 0.0100 0.982 0.0133 +ORG C18 H18A SINGLE n 1.092 0.0100 0.982 0.0133 +ORG C19 H19 SINGLE n 1.092 0.0100 0.982 0.0143 +ORG C19 H19A SINGLE n 1.092 0.0100 0.982 0.0143 +ORG C20 H20 SINGLE n 1.092 0.0100 0.982 0.0133 +ORG C20 H20A SINGLE n 1.092 0.0100 0.982 0.0133 +ORG C21 H21 SINGLE n 1.092 0.0100 0.981 0.0131 +ORG C21 H21A SINGLE n 1.092 0.0100 0.981 0.0131 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -124,88 +172,89 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ORG C2 N1 C6 116.563 1.50 -ORG N1 C2 N3 123.974 1.50 -ORG N1 C2 N7 118.013 1.62 -ORG N3 C2 N7 118.013 1.62 -ORG C2 N3 C4 115.619 1.50 -ORG N3 C4 N5 123.717 1.50 -ORG N3 C4 N8 118.287 1.50 -ORG N5 C4 N8 117.996 1.50 -ORG C4 N5 C6 116.563 1.50 -ORG N1 C6 N5 123.563 1.50 -ORG N1 C6 C9 118.218 1.50 -ORG N5 C6 C9 118.218 1.50 -ORG C2 N7 C16 123.282 2.33 -ORG C2 N7 HN7 117.846 2.15 -ORG C16 N7 HN7 118.872 1.57 -ORG C4 N8 C10 120.863 1.50 -ORG C4 N8 C14 120.863 1.50 -ORG C10 N8 C14 112.731 1.50 -ORG C6 C9 N15 177.968 1.50 -ORG N8 C10 C11 110.489 1.50 -ORG N8 C10 H10 109.611 1.50 -ORG N8 C10 H10A 109.611 1.50 -ORG C11 C10 H10 109.625 1.50 -ORG C11 C10 H10A 109.625 1.50 -ORG H10 C10 H10A 108.196 1.50 -ORG C10 C11 N12 110.811 1.78 -ORG C10 C11 H11 109.527 1.50 -ORG C10 C11 H11A 109.527 1.50 -ORG N12 C11 H11 109.479 1.50 -ORG N12 C11 H11A 109.479 1.50 -ORG H11 C11 H11A 108.060 1.50 -ORG C11 N12 C13 110.165 1.50 -ORG C11 N12 HN12 109.673 3.00 -ORG C13 N12 HN12 109.673 3.00 -ORG N12 C13 C14 110.811 1.78 -ORG N12 C13 H13 109.479 1.50 -ORG N12 C13 H13A 109.479 1.50 -ORG C14 C13 H13 109.527 1.50 -ORG C14 C13 H13A 109.527 1.50 -ORG H13 C13 H13A 108.060 1.50 -ORG N8 C14 C13 110.489 1.50 -ORG N8 C14 H14 109.611 1.50 -ORG N8 C14 H14A 109.611 1.50 -ORG C13 C14 H14 109.625 1.50 -ORG C13 C14 H14A 109.625 1.50 -ORG H14 C14 H14A 108.196 1.50 -ORG N7 C16 C17 111.209 2.04 -ORG N7 C16 C21 111.209 2.04 -ORG N7 C16 H16 108.206 1.50 -ORG C17 C16 C21 110.640 1.50 -ORG C17 C16 H16 108.434 1.50 -ORG C21 C16 H16 108.434 1.50 -ORG C16 C17 C18 111.164 1.50 -ORG C16 C17 H17 109.355 1.50 -ORG C16 C17 H17A 109.355 1.50 -ORG C18 C17 H17 109.472 1.50 -ORG C18 C17 H17A 109.472 1.50 -ORG H17 C17 H17A 108.076 1.50 -ORG C17 C18 C19 111.328 1.50 -ORG C17 C18 H18 109.340 1.50 -ORG C17 C18 H18A 109.340 1.50 -ORG C19 C18 H18 109.386 1.50 -ORG C19 C18 H18A 109.386 1.50 -ORG H18 C18 H18A 108.036 1.50 -ORG C18 C19 C20 111.038 1.50 -ORG C18 C19 H19 109.386 1.50 -ORG C18 C19 H19A 109.386 1.50 -ORG C20 C19 H19 109.386 1.50 -ORG C20 C19 H19A 109.386 1.50 -ORG H19 C19 H19A 108.036 1.50 -ORG C19 C20 C21 111.328 1.50 -ORG C19 C20 H20 109.386 1.50 -ORG C19 C20 H20A 109.386 1.50 -ORG C21 C20 H20 109.340 1.50 -ORG C21 C20 H20A 109.340 1.50 -ORG H20 C20 H20A 108.036 1.50 -ORG C16 C21 C20 111.164 1.50 -ORG C16 C21 H21 109.355 1.50 -ORG C16 C21 H21A 109.355 1.50 -ORG C20 C21 H21 109.472 1.50 -ORG C20 C21 H21A 109.472 1.50 -ORG H21 C21 H21A 108.076 1.50 +ORG C2 N1 C6 116.221 1.58 +ORG N1 C2 N3 123.826 2.05 +ORG N1 C2 N7 118.087 1.50 +ORG N3 C2 N7 118.087 1.50 +ORG C2 N3 C4 115.123 1.50 +ORG N3 C4 N5 123.894 2.44 +ORG N3 C4 N8 118.244 1.50 +ORG N5 C4 N8 117.862 1.50 +ORG C4 N5 C6 116.221 1.58 +ORG N1 C6 N5 124.715 3.00 +ORG N1 C6 C9 117.642 3.00 +ORG N5 C6 C9 117.642 3.00 +ORG C2 N7 C16 123.381 1.50 +ORG C2 N7 HN7 117.476 2.08 +ORG C16 N7 HN7 119.142 1.50 +ORG C4 N8 C10 122.538 2.29 +ORG C4 N8 C14 122.538 2.29 +ORG C10 N8 C14 114.925 1.50 +ORG C6 C9 N15 180.000 3.00 +ORG N8 C10 C11 110.333 1.50 +ORG N8 C10 H10 109.608 1.50 +ORG N8 C10 H10A 109.608 1.50 +ORG C11 C10 H10 109.548 1.50 +ORG C11 C10 H10A 109.548 1.50 +ORG H10 C10 H10A 108.159 1.50 +ORG C10 C11 N12 110.377 1.77 +ORG C10 C11 H11 109.597 1.50 +ORG C10 C11 H11A 109.597 1.50 +ORG N12 C11 H11 109.220 1.87 +ORG N12 C11 H11A 109.220 1.87 +ORG H11 C11 H11A 108.302 2.66 +ORG C11 N12 C13 110.554 1.50 +ORG C11 N12 HN12 110.896 3.00 +ORG C13 N12 HN12 110.896 3.00 +ORG N12 C13 C14 110.377 1.77 +ORG N12 C13 H13 109.220 1.87 +ORG N12 C13 H13A 109.220 1.87 +ORG C14 C13 H13 109.597 1.50 +ORG C14 C13 H13A 109.597 1.50 +ORG H13 C13 H13A 108.302 2.66 +ORG N8 C14 C13 110.333 1.50 +ORG N8 C14 H14 109.608 1.50 +ORG N8 C14 H14A 109.608 1.50 +ORG C13 C14 H14 109.548 1.50 +ORG C13 C14 H14A 109.548 1.50 +ORG H14 C14 H14A 108.159 1.50 +ORG N7 C16 C17 110.776 2.05 +ORG N7 C16 C21 110.776 2.05 +ORG N7 C16 H16 108.274 1.50 +ORG C17 C16 C21 110.455 1.50 +ORG C17 C16 H16 108.398 1.50 +ORG C21 C16 H16 108.398 1.50 +ORG C16 C17 C18 111.079 1.50 +ORG C16 C17 H17 109.322 1.50 +ORG C16 C17 H17A 109.322 1.50 +ORG C18 C17 H17 109.465 1.50 +ORG C18 C17 H17A 109.465 1.50 +ORG H17 C17 H17A 108.064 1.50 +ORG C17 C18 C19 111.327 1.50 +ORG C17 C18 H18 109.346 1.50 +ORG C17 C18 H18A 109.346 1.50 +ORG C19 C18 H18 109.360 1.50 +ORG C19 C18 H18A 109.360 1.50 +ORG H18 C18 H18A 108.037 1.50 +ORG C18 C19 C20 111.147 2.99 +ORG C18 C19 H19 109.360 1.50 +ORG C18 C19 H19A 109.360 1.50 +ORG C20 C19 H19 109.360 1.50 +ORG C20 C19 H19A 109.360 1.50 +ORG H19 C19 H19A 108.037 1.50 +ORG C19 C20 C21 111.327 1.50 +ORG C19 C20 H20 109.360 1.50 +ORG C19 C20 H20A 109.360 1.50 +ORG C21 C20 H20 109.346 1.50 +ORG C21 C20 H20A 109.346 1.50 +ORG H20 C20 H20A 108.037 1.50 +ORG C16 C21 C20 111.079 1.50 +ORG C16 C21 H21 109.322 1.50 +ORG C16 C21 H21A 109.322 1.50 +ORG C20 C21 H21 109.465 1.50 +ORG C20 C21 H21A 109.465 1.50 +ORG H21 C21 H21A 108.064 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -216,28 +265,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ORG const_sp2_sp2_2 N7 C2 N1 C6 180.000 5.0 2 -ORG const_12 C9 C6 N1 C2 180.000 10.0 2 -ORG sp3_sp3_10 C10 C11 N12 C13 60.000 10.0 3 -ORG sp3_sp3_16 C14 C13 N12 C11 -60.000 10.0 3 -ORG sp3_sp3_22 N12 C13 C14 N8 60.000 10.0 3 -ORG sp3_sp3_37 N7 C16 C17 C18 180.000 10.0 3 -ORG sp3_sp3_79 N7 C16 C21 C20 60.000 10.0 3 -ORG sp3_sp3_40 C16 C17 C18 C19 -60.000 10.0 3 -ORG sp3_sp3_49 C17 C18 C19 C20 60.000 10.0 3 -ORG sp3_sp3_58 C18 C19 C20 C21 -60.000 10.0 3 -ORG sp3_sp3_67 C19 C20 C21 C16 60.000 10.0 3 -ORG const_sp2_sp2_4 N7 C2 N3 C4 180.000 5.0 2 -ORG sp2_sp2_1 N1 C2 N7 C16 180.000 5.0 2 -ORG const_sp2_sp2_5 N5 C4 N3 C2 0.000 5.0 2 -ORG const_sp2_sp2_7 N3 C4 N5 C6 0.000 5.0 2 -ORG sp2_sp2_5 N3 C4 N8 C10 180.000 5.0 2 -ORG const_10 C9 C6 N5 C4 180.000 10.0 2 -ORG other_tor_1 N15 C9 C6 N1 90.000 10.0 1 -ORG sp2_sp3_8 C2 N7 C16 C17 120.000 10.0 6 -ORG sp2_sp3_16 C4 N8 C14 C13 180.000 10.0 6 -ORG sp2_sp3_4 C4 N8 C10 C11 180.000 10.0 6 -ORG sp3_sp3_1 N8 C10 C11 N12 -60.000 10.0 3 +ORG const_0 N7 C2 N1 C6 180.000 0.0 1 +ORG const_1 C9 C6 N1 C2 180.000 0.0 1 +ORG sp3_sp3_1 C10 C11 N12 C13 60.000 10.0 3 +ORG sp3_sp3_2 C14 C13 N12 C11 -60.000 10.0 3 +ORG sp3_sp3_3 N12 C13 C14 N8 60.000 10.0 3 +ORG sp3_sp3_4 N7 C16 C17 C18 180.000 10.0 3 +ORG sp3_sp3_5 N7 C16 C21 C20 60.000 10.0 3 +ORG sp3_sp3_6 C16 C17 C18 C19 -60.000 10.0 3 +ORG sp3_sp3_7 C17 C18 C19 C20 60.000 10.0 3 +ORG sp3_sp3_8 C18 C19 C20 C21 -60.000 10.0 3 +ORG sp3_sp3_9 C19 C20 C21 C16 60.000 10.0 3 +ORG const_2 N7 C2 N3 C4 180.000 0.0 1 +ORG sp2_sp2_1 N1 C2 N7 C16 180.000 5.0 2 +ORG const_3 N5 C4 N3 C2 0.000 0.0 1 +ORG const_4 N3 C4 N5 C6 0.000 0.0 1 +ORG sp2_sp2_2 N3 C4 N8 C10 180.000 5.0 2 +ORG const_5 C9 C6 N5 C4 180.000 0.0 1 +ORG sp2_sp3_1 C2 N7 C16 C17 120.000 20.0 6 +ORG sp2_sp3_2 C4 N8 C14 C13 180.000 20.0 6 +ORG sp2_sp3_3 C4 N8 C10 C11 180.000 20.0 6 +ORG sp3_sp3_10 N8 C10 C11 N12 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -246,44 +295,75 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -ORG chir_1 C16 N7 C17 C21 both -ORG chir_2 N12 C11 C13 HN12 both +ORG chir_1 C16 N7 C17 C21 both +ORG chir_2 N12 C11 C13 HN12 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ORG plan-1 C2 0.020 -ORG plan-1 C4 0.020 -ORG plan-1 C6 0.020 -ORG plan-1 C9 0.020 -ORG plan-1 N1 0.020 -ORG plan-1 N3 0.020 -ORG plan-1 N5 0.020 -ORG plan-1 N7 0.020 -ORG plan-1 N8 0.020 -ORG plan-2 C16 0.020 -ORG plan-2 C2 0.020 -ORG plan-2 HN7 0.020 -ORG plan-2 N7 0.020 +ORG plan-1 C2 0.020 +ORG plan-1 C4 0.020 +ORG plan-1 C6 0.020 +ORG plan-1 C9 0.020 +ORG plan-1 N1 0.020 +ORG plan-1 N3 0.020 +ORG plan-1 N5 0.020 +ORG plan-1 N7 0.020 +ORG plan-1 N8 0.020 +ORG plan-2 C16 0.020 +ORG plan-2 C2 0.020 +ORG plan-2 HN7 0.020 +ORG plan-2 N7 0.020 +ORG plan-3 C10 0.020 +ORG plan-3 C14 0.020 +ORG plan-3 C4 0.020 +ORG plan-3 N8 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ORG ring-1 N1 YES +ORG ring-1 C2 YES +ORG ring-1 N3 YES +ORG ring-1 C4 YES +ORG ring-1 N5 YES +ORG ring-1 C6 YES +ORG ring-2 N8 NO +ORG ring-2 C10 NO +ORG ring-2 C11 NO +ORG ring-2 N12 NO +ORG ring-2 C13 NO +ORG ring-2 C14 NO +ORG ring-3 C16 NO +ORG ring-3 C17 NO +ORG ring-3 C18 NO +ORG ring-3 C19 NO +ORG ring-3 C20 NO +ORG ring-3 C21 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -ORG SMILES_CANONICAL CACTVS 3.352 N#Cc1nc(NC2CCCCC2)nc(n1)N3CCNCC3 -ORG SMILES CACTVS 3.352 N#Cc1nc(NC2CCCCC2)nc(n1)N3CCNCC3 -ORG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 C1CCC(CC1)Nc2nc(nc(n2)N3CCNCC3)C#N -ORG SMILES "OpenEye OEToolkits" 1.7.0 C1CCC(CC1)Nc2nc(nc(n2)N3CCNCC3)C#N -ORG InChI InChI 1.03 InChI=1S/C14H21N7/c15-10-12-18-13(17-11-4-2-1-3-5-11)20-14(19-12)21-8-6-16-7-9-21/h11,16H,1-9H2,(H,17,18,19,20) -ORG InChIKey InChI 1.03 ZBLLHXCRPWKVCY-UHFFFAOYSA-N +ORG SMILES_CANONICAL CACTVS 3.352 "N#Cc1nc(NC2CCCCC2)nc(n1)N3CCNCC3" +ORG SMILES CACTVS 3.352 "N#Cc1nc(NC2CCCCC2)nc(n1)N3CCNCC3" +ORG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1CCC(CC1)Nc2nc(nc(n2)N3CCNCC3)C#N" +ORG SMILES "OpenEye OEToolkits" 1.7.0 "C1CCC(CC1)Nc2nc(nc(n2)N3CCNCC3)C#N" +ORG InChI InChI 1.03 "InChI=1S/C14H21N7/c15-10-12-18-13(17-11-4-2-1-3-5-11)20-14(19-12)21-8-6-16-7-9-21/h11,16H,1-9H2,(H,17,18,19,20)" +ORG InChIKey InChI 1.03 ZBLLHXCRPWKVCY-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ORG acedrg 243 "dictionary generator" -ORG acedrg_database 11 "data source" -ORG rdkit 2017.03.2 "Chemoinformatics tool" -ORG refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ORG acedrg 326 "dictionary generator" +ORG acedrg_database 12 "data source" +ORG rdkit 2023.03.3 "Chemoinformatics tool" +ORG servalcat 0.4.120 'optimization tool' diff --git a/o/ORH.cif b/o/ORH.cif index 753c4875e..35141be49 100644 --- a/o/ORH.cif +++ b/o/ORH.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,129 +7,185 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ORH ORH 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile NON-POLYMER 49 29 . -# +ORH ORH "3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile" NON-POLYMER 49 29 . + data_comp_ORH -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ORH C1 C CH2 0 8.839 18.791 12.340 -ORH F1 F F 0 8.279 28.022 11.154 -ORH N1 N NT 0 7.834 18.334 13.318 -ORH O1 O O 0 10.186 19.465 9.378 -ORH C2 C CH2 0 10.159 19.211 12.967 -ORH F2 F F 0 8.935 28.406 13.134 -ORH N2 N NR6 0 10.900 20.746 11.149 -ORH O2 O O 0 11.563 22.167 12.830 -ORH C3 C CH2 0 11.233 19.543 11.944 -ORH F3 F F 0 7.706 26.730 12.735 -ORH N3 N NR6 0 10.776 23.122 10.921 -ORH C4 C CR6 0 11.108 22.024 11.706 -ORH N4 N NRD6 0 10.257 22.985 9.644 -ORH C5 C CR6 0 10.365 20.599 9.845 -ORH C6 C CR6 0 10.058 21.760 9.122 -ORH C7 C CR16 0 9.816 25.271 11.586 -ORH C8 C CR6 0 9.945 26.595 12.000 -ORH C9 C CR6 0 10.933 24.492 11.344 -ORH C10 C CR16 0 11.224 27.127 12.158 -ORH C11 C CR16 0 12.201 25.022 11.507 -ORH C12 C CR16 0 12.343 26.341 11.915 -ORH C13 C CT 0 8.730 27.429 12.254 -ORH C14 C CSP 0 9.511 21.704 7.782 -ORH C15 C CH2 0 6.463 18.534 12.823 -ORH N15 N NSP 0 9.114 21.656 6.704 -ORH C17 C CH2 0 5.433 18.138 13.867 -ORH C18 C CH2 0 8.039 16.924 13.678 -ORH C19 C CH2 0 5.633 16.705 14.324 -ORH C20 C CH2 0 7.070 16.484 14.759 -ORH H1 H H 0 8.478 19.551 11.842 -ORH H1A H H 0 9.008 18.074 11.698 -ORH H2 H H 0 10.484 18.489 13.545 -ORH H2A H H 0 10.005 19.997 13.534 -ORH H3 H H 0 11.358 18.775 11.355 -ORH H3A H H 0 12.080 19.690 12.411 -ORH H7 H H 0 8.965 24.905 11.473 -ORH H10 H H 0 11.339 28.022 12.434 -ORH H11 H H 0 12.957 24.489 11.341 -ORH H12 H H 0 13.204 26.709 12.027 -ORH H15 H H 0 6.336 19.469 12.589 -ORH H15A H H 0 6.331 18.001 12.020 -ORH H17 H H 0 4.534 18.237 13.490 -ORH H17A H H 0 5.506 18.739 14.638 -ORH H18 H H 0 8.950 16.799 13.993 -ORH H18A H H 0 7.914 16.368 12.889 -ORH H19 H H 0 5.413 16.092 13.591 -ORH H19A H H 0 5.030 16.512 15.073 -ORH H20 H H 0 7.244 16.992 15.579 -ORH H20A H H 0 7.209 15.534 14.955 +ORH C1 C1 C CH2 0 9.011 18.302 12.192 +ORH F1 F1 F F 0 8.928 28.211 10.232 +ORH N1 N1 N N30 0 7.975 18.020 13.254 +ORH O1 O1 O O 0 10.096 19.615 9.269 +ORH C2 C2 C CH2 0 10.263 18.977 12.750 +ORH F2 F2 F F 0 8.955 28.841 12.243 +ORH N2 N2 N NH0 0 10.864 20.760 11.080 +ORH O2 O2 O O 0 11.585 22.014 12.829 +ORH C3 C3 C CH2 0 11.282 19.499 11.737 +ORH F3 F3 F F 0 7.690 27.288 11.666 +ORH N3 N3 N NH0 0 10.636 23.132 11.080 +ORH C4 C4 C CR6 0 11.091 21.980 11.717 +ORH N4 N4 N N20 0 10.078 23.076 9.810 +ORH C5 C5 C CR6 0 10.270 20.700 9.818 +ORH C6 C6 C CR6 0 9.886 21.891 9.219 +ORH C7 C7 C CR16 0 9.846 25.455 11.300 +ORH C8 C8 C CR6 0 9.989 26.764 11.741 +ORH C9 C9 C CR6 0 10.809 24.486 11.579 +ORH C10 C10 C CR16 0 11.161 27.123 12.394 +ORH C11 C11 C CR16 0 11.987 24.876 12.195 +ORH C12 C12 C CR16 0 12.140 26.179 12.620 +ORH C13 C13 C CT 0 8.911 27.762 11.474 +ORH C14 C14 C CSP 0 9.263 21.909 7.913 +ORH C15 C15 C CH2 0 6.616 18.518 12.873 +ORH N15 N15 N NSP 0 8.770 21.922 6.881 +ORH C17 C17 C CH2 0 5.596 18.292 13.987 +ORH C18 C18 C CH2 0 7.957 16.582 13.671 +ORH C19 C19 C CH2 0 5.561 16.835 14.441 +ORH C20 C20 C CH2 0 6.956 16.329 14.795 +ORH H1 H1 H H 0 8.625 18.880 11.503 +ORH H1A H1A H H 0 9.272 17.465 11.757 +ORH H2 H2 H H 0 10.729 18.341 13.335 +ORH H2A H2A H H 0 9.988 19.736 13.309 +ORH H3 H3 H H 0 11.458 18.805 11.065 +ORH H3A H3A H H 0 12.141 19.637 12.193 +ORH H7 H7 H H 0 9.045 25.210 10.873 +ORH H10 H10 H H 0 11.292 28.010 12.689 +ORH H11 H11 H H 0 12.665 24.250 12.361 +ORH H12 H12 H H 0 12.931 26.433 13.068 +ORH H15 H15 H H 0 6.316 18.063 12.063 +ORH H15A H15A H H 0 6.665 19.472 12.681 +ORH H17 H17 H H 0 4.706 18.552 13.667 +ORH H17A H17A H H 0 5.819 18.866 14.751 +ORH H18 H18 H H 0 8.847 16.326 13.976 +ORH H18A H18A H H 0 7.731 16.022 12.903 +ORH H19 H19 H H 0 5.184 16.280 13.727 +ORH H19A H19A H H 0 4.978 16.753 15.223 +ORH H20 H20 H H 0 7.267 16.775 15.612 +ORH H20A H20A H H 0 6.914 15.366 14.978 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ORH C1 C(N[6]C[6]2)(CCHH)(H)2 +ORH F1 F(CC[6a]FF) +ORH N1 N[6](C[6]C[6]HH)2(CCHH){1|C<4>,4|H<1>} +ORH O1 O(C[6a]C[6a]N[6a]) +ORH C2 C(CN[6a]HH)(CN[6]HH)(H)2 +ORH F2 F(CC[6a]FF) +ORH N2 N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(CCHH){1|C<2>,1|C<3>,1|N<2>} +ORH O2 O(C[6a]N[6a]2) +ORH C3 C(N[6a]C[6a]2)(CCHH)(H)2 +ORH F3 F(CC[6a]FF) +ORH N3 N[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(N[6a]C[6a]){1|C<2>,1|C<4>,2|H<1>,3|C<3>} +ORH C4 C[6a](N[6a]C[6a]N[6a])(N[6a]C[6a]C)(O){1|O<1>,3|C<3>} +ORH N4 N[6a](C[6a]C[6a]C)(N[6a]C[6a]2){1|N<3>,2|C<3>,2|O<1>} +ORH C5 C[6a](C[6a]N[6a]C)(N[6a]C[6a]C)(O){1|N<3>,1|O<1>} +ORH C6 C[6a](C[6a]N[6a]O)(N[6a]N[6a])(CN){1|C<4>,2|C<3>} +ORH C7 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|H<1>} +ORH C8 C[6a](C[6a]C[6a]H)2(CF3){1|C<3>,1|H<1>,1|N<3>} +ORH C9 C[6a](N[6a]C[6a]N[6a])(C[6a]C[6a]H)2{1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>} +ORH C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +ORH C11 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +ORH C12 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<3>} +ORH C13 C(C[6a]C[6a]2)(F)3 +ORH C14 C(C[6a]C[6a]N[6a])(N) +ORH C15 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +ORH N15 N(CC[6a]) +ORH C17 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +ORH C18 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +ORH C19 C[6](C[6]C[6]HH)2(H)2{1|N<3>,4|H<1>} +ORH C20 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +ORH H1 H(CN[6]CH) +ORH H1A H(CN[6]CH) +ORH H2 H(CCCH) +ORH H2A H(CCCH) +ORH H3 H(CN[6a]CH) +ORH H3A H(CN[6a]CH) +ORH H7 H(C[6a]C[6a]2) +ORH H10 H(C[6a]C[6a]2) +ORH H11 H(C[6a]C[6a]2) +ORH H12 H(C[6a]C[6a]2) +ORH H15 H(C[6]C[6]N[6]H) +ORH H15A H(C[6]C[6]N[6]H) +ORH H17 H(C[6]C[6]2H) +ORH H17A H(C[6]C[6]2H) +ORH H18 H(C[6]C[6]N[6]H) +ORH H18A H(C[6]C[6]N[6]H) +ORH H19 H(C[6]C[6]2H) +ORH H19A H(C[6]C[6]2H) +ORH H20 H(C[6]C[6]2H) +ORH H20A H(C[6]C[6]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ORH C1 N1 SINGLE n 1.470 0.0100 1.470 0.0100 -ORH C1 C2 SINGLE n 1.520 0.0116 1.520 0.0116 -ORH F1 C13 SINGLE n 1.329 0.0183 1.329 0.0183 -ORH N1 C15 SINGLE n 1.462 0.0143 1.462 0.0143 -ORH N1 C18 SINGLE n 1.462 0.0143 1.462 0.0143 -ORH O1 C5 DOUBLE n 1.238 0.0100 1.238 0.0100 -ORH C2 C3 SINGLE n 1.520 0.0119 1.520 0.0119 -ORH F2 C13 SINGLE n 1.329 0.0183 1.329 0.0183 -ORH N2 C3 SINGLE n 1.473 0.0100 1.473 0.0100 -ORH N2 C4 SINGLE y 1.396 0.0164 1.396 0.0164 -ORH N2 C5 SINGLE y 1.396 0.0164 1.396 0.0164 -ORH O2 C4 DOUBLE n 1.219 0.0100 1.219 0.0100 -ORH F3 C13 SINGLE n 1.329 0.0183 1.329 0.0183 -ORH N3 C4 SINGLE y 1.378 0.0174 1.378 0.0174 -ORH N3 N4 SINGLE y 1.381 0.0101 1.381 0.0101 -ORH N3 C9 SINGLE n 1.441 0.0100 1.441 0.0100 -ORH N4 C6 DOUBLE y 1.332 0.0175 1.332 0.0175 -ORH C5 C6 SINGLE y 1.390 0.0155 1.390 0.0155 -ORH C6 C14 SINGLE n 1.448 0.0100 1.448 0.0100 -ORH C7 C8 DOUBLE y 1.386 0.0100 1.386 0.0100 -ORH C7 C9 SINGLE y 1.382 0.0100 1.382 0.0100 -ORH C8 C10 SINGLE y 1.386 0.0100 1.386 0.0100 -ORH C8 C13 SINGLE n 1.491 0.0100 1.491 0.0100 -ORH C9 C11 DOUBLE y 1.383 0.0100 1.383 0.0100 -ORH C10 C12 DOUBLE y 1.380 0.0131 1.380 0.0131 -ORH C11 C12 SINGLE y 1.385 0.0100 1.385 0.0100 -ORH C14 N15 TRIPLE n 1.149 0.0200 1.149 0.0200 -ORH C15 C17 SINGLE n 1.513 0.0163 1.513 0.0163 -ORH C17 C19 SINGLE n 1.515 0.0113 1.515 0.0113 -ORH C18 C20 SINGLE n 1.513 0.0163 1.513 0.0163 -ORH C19 C20 SINGLE n 1.515 0.0113 1.515 0.0113 -ORH C1 H1 SINGLE n 1.089 0.0100 0.977 0.0152 -ORH C1 H1A SINGLE n 1.089 0.0100 0.977 0.0152 -ORH C2 H2 SINGLE n 1.089 0.0100 0.981 0.0160 -ORH C2 H2A SINGLE n 1.089 0.0100 0.981 0.0160 -ORH C3 H3 SINGLE n 1.089 0.0100 0.978 0.0200 -ORH C3 H3A SINGLE n 1.089 0.0100 0.978 0.0200 -ORH C7 H7 SINGLE n 1.082 0.0130 0.933 0.0100 -ORH C10 H10 SINGLE n 1.082 0.0130 0.944 0.0174 -ORH C11 H11 SINGLE n 1.082 0.0130 0.939 0.0161 -ORH C12 H12 SINGLE n 1.082 0.0130 0.943 0.0185 -ORH C15 H15 SINGLE n 1.089 0.0100 0.973 0.0129 -ORH C15 H15A SINGLE n 1.089 0.0100 0.973 0.0129 -ORH C17 H17 SINGLE n 1.089 0.0100 0.980 0.0120 -ORH C17 H17A SINGLE n 1.089 0.0100 0.980 0.0120 -ORH C18 H18 SINGLE n 1.089 0.0100 0.973 0.0129 -ORH C18 H18A SINGLE n 1.089 0.0100 0.973 0.0129 -ORH C19 H19 SINGLE n 1.089 0.0100 0.981 0.0121 -ORH C19 H19A SINGLE n 1.089 0.0100 0.981 0.0121 -ORH C20 H20 SINGLE n 1.089 0.0100 0.980 0.0120 -ORH C20 H20A SINGLE n 1.089 0.0100 0.980 0.0120 +ORH C1 N1 SINGLE n 1.472 0.0176 1.472 0.0176 +ORH C1 C2 SINGLE n 1.523 0.0144 1.523 0.0144 +ORH F1 C13 SINGLE n 1.323 0.0200 1.323 0.0200 +ORH N1 C15 SINGLE n 1.468 0.0148 1.468 0.0148 +ORH N1 C18 SINGLE n 1.468 0.0148 1.468 0.0148 +ORH O1 C5 DOUBLE n 1.228 0.0100 1.228 0.0100 +ORH C2 C3 SINGLE n 1.524 0.0110 1.524 0.0110 +ORH F2 C13 SINGLE n 1.323 0.0200 1.323 0.0200 +ORH N2 C3 SINGLE n 1.475 0.0100 1.475 0.0100 +ORH N2 C4 SINGLE y 1.390 0.0133 1.390 0.0133 +ORH N2 C5 SINGLE y 1.392 0.0135 1.392 0.0135 +ORH O2 C4 DOUBLE n 1.217 0.0100 1.217 0.0100 +ORH F3 C13 SINGLE n 1.323 0.0200 1.323 0.0200 +ORH N3 C4 SINGLE y 1.385 0.0100 1.385 0.0100 +ORH N3 N4 SINGLE y 1.382 0.0121 1.382 0.0121 +ORH N3 C9 SINGLE n 1.441 0.0100 1.441 0.0100 +ORH N4 C6 DOUBLE y 1.337 0.0145 1.337 0.0145 +ORH C5 C6 SINGLE y 1.391 0.0133 1.391 0.0133 +ORH C6 C14 SINGLE n 1.447 0.0101 1.447 0.0101 +ORH C7 C8 DOUBLE y 1.387 0.0100 1.387 0.0100 +ORH C7 C9 SINGLE y 1.391 0.0114 1.391 0.0114 +ORH C8 C10 SINGLE y 1.386 0.0100 1.386 0.0100 +ORH C8 C13 SINGLE n 1.488 0.0103 1.488 0.0103 +ORH C9 C11 DOUBLE y 1.382 0.0100 1.382 0.0100 +ORH C10 C12 DOUBLE y 1.379 0.0116 1.379 0.0116 +ORH C11 C12 SINGLE y 1.380 0.0125 1.380 0.0125 +ORH C14 N15 TRIPLE n 1.143 0.0100 1.143 0.0100 +ORH C15 C17 SINGLE n 1.519 0.0124 1.519 0.0124 +ORH C17 C19 SINGLE n 1.517 0.0127 1.517 0.0127 +ORH C18 C20 SINGLE n 1.519 0.0124 1.519 0.0124 +ORH C19 C20 SINGLE n 1.517 0.0127 1.517 0.0127 +ORH C1 H1 SINGLE n 1.092 0.0100 0.978 0.0107 +ORH C1 H1A SINGLE n 1.092 0.0100 0.978 0.0107 +ORH C2 H2 SINGLE n 1.092 0.0100 0.982 0.0161 +ORH C2 H2A SINGLE n 1.092 0.0100 0.982 0.0161 +ORH C3 H3 SINGLE n 1.092 0.0100 0.982 0.0183 +ORH C3 H3A SINGLE n 1.092 0.0100 0.982 0.0183 +ORH C7 H7 SINGLE n 1.085 0.0150 0.941 0.0181 +ORH C10 H10 SINGLE n 1.085 0.0150 0.944 0.0143 +ORH C11 H11 SINGLE n 1.085 0.0150 0.938 0.0140 +ORH C12 H12 SINGLE n 1.085 0.0150 0.943 0.0184 +ORH C15 H15 SINGLE n 1.092 0.0100 0.973 0.0187 +ORH C15 H15A SINGLE n 1.092 0.0100 0.973 0.0187 +ORH C17 H17 SINGLE n 1.092 0.0100 0.981 0.0167 +ORH C17 H17A SINGLE n 1.092 0.0100 0.981 0.0167 +ORH C18 H18 SINGLE n 1.092 0.0100 0.973 0.0187 +ORH C18 H18A SINGLE n 1.092 0.0100 0.973 0.0187 +ORH C19 H19 SINGLE n 1.092 0.0100 0.979 0.0131 +ORH C19 H19A SINGLE n 1.092 0.0100 0.979 0.0131 +ORH C20 H20 SINGLE n 1.092 0.0100 0.981 0.0167 +ORH C20 H20A SINGLE n 1.092 0.0100 0.981 0.0167 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -138,98 +193,99 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ORH N1 C1 C2 113.885 1.66 -ORH N1 C1 H1 108.728 1.50 -ORH N1 C1 H1A 108.728 1.50 -ORH C2 C1 H1 109.078 1.50 -ORH C2 C1 H1A 109.078 1.50 -ORH H1 C1 H1A 107.831 1.50 -ORH C1 N1 C15 110.653 1.50 -ORH C1 N1 C18 110.653 1.50 -ORH C15 N1 C18 109.788 1.50 -ORH C1 C2 C3 113.440 2.25 -ORH C1 C2 H2 109.057 1.50 -ORH C1 C2 H2A 109.057 1.50 -ORH C3 C2 H2 109.086 1.50 -ORH C3 C2 H2A 109.086 1.50 -ORH H2 C2 H2A 107.715 1.50 -ORH C3 N2 C4 119.436 1.50 -ORH C3 N2 C5 118.100 1.50 -ORH C4 N2 C5 122.464 1.50 -ORH C2 C3 N2 112.465 1.50 -ORH C2 C3 H3 109.167 1.50 -ORH C2 C3 H3A 109.167 1.50 -ORH N2 C3 H3 109.200 1.50 -ORH N2 C3 H3A 109.200 1.50 -ORH H3 C3 H3A 107.952 1.50 -ORH C4 N3 N4 121.861 1.50 -ORH C4 N3 C9 123.676 1.50 -ORH N4 N3 C9 114.464 1.50 -ORH N2 C4 O2 120.961 1.50 -ORH N2 C4 N3 118.006 1.50 -ORH O2 C4 N3 121.033 1.67 -ORH N3 N4 C6 118.296 1.54 -ORH O1 C5 N2 118.232 1.50 -ORH O1 C5 C6 123.158 2.75 -ORH N2 C5 C6 118.611 3.00 -ORH N4 C6 C5 120.763 1.50 -ORH N4 C6 C14 117.375 1.50 -ORH C5 C6 C14 121.862 1.50 -ORH C8 C7 C9 120.997 1.50 -ORH C8 C7 H7 119.143 1.50 -ORH C9 C7 H7 119.860 1.50 -ORH C7 C8 C10 118.914 1.50 -ORH C7 C8 C13 120.331 1.50 -ORH C10 C8 C13 120.755 1.50 -ORH N3 C9 C7 119.556 1.50 -ORH N3 C9 C11 119.556 1.50 -ORH C7 C9 C11 120.887 1.50 -ORH C8 C10 C12 119.361 1.50 -ORH C8 C10 H10 120.539 1.50 -ORH C12 C10 H10 120.100 1.50 -ORH C9 C11 C12 119.865 1.50 -ORH C9 C11 H11 119.756 1.50 -ORH C12 C11 H11 120.380 1.50 -ORH C10 C12 C11 119.975 1.50 -ORH C10 C12 H12 119.857 1.50 -ORH C11 C12 H12 120.168 1.50 -ORH F1 C13 F2 105.974 1.50 -ORH F1 C13 F3 105.974 1.50 -ORH F1 C13 C8 112.813 1.50 -ORH F2 C13 F3 105.974 1.50 -ORH F2 C13 C8 112.813 1.50 -ORH F3 C13 C8 112.813 1.50 -ORH C6 C14 N15 177.968 1.50 -ORH N1 C15 C17 111.218 1.50 -ORH N1 C15 H15 109.353 1.50 -ORH N1 C15 H15A 109.353 1.50 -ORH C17 C15 H15 109.566 1.50 -ORH C17 C15 H15A 109.566 1.50 -ORH H15 C15 H15A 108.159 1.50 -ORH C15 C17 C19 111.021 1.50 -ORH C15 C17 H17 109.380 1.50 -ORH C15 C17 H17A 109.380 1.50 -ORH C19 C17 H17 109.453 1.50 -ORH C19 C17 H17A 109.453 1.50 -ORH H17 C17 H17A 108.022 1.50 -ORH N1 C18 C20 111.218 1.50 -ORH N1 C18 H18 109.353 1.50 -ORH N1 C18 H18A 109.353 1.50 -ORH C20 C18 H18 109.566 1.50 -ORH C20 C18 H18A 109.566 1.50 -ORH H18 C18 H18A 108.159 1.50 -ORH C17 C19 C20 110.168 1.50 -ORH C17 C19 H19 109.613 1.50 -ORH C17 C19 H19A 109.613 1.50 -ORH C20 C19 H19 109.613 1.50 -ORH C20 C19 H19A 109.613 1.50 -ORH H19 C19 H19A 108.036 1.50 -ORH C18 C20 C19 111.021 1.50 -ORH C18 C20 H20 109.380 1.50 -ORH C18 C20 H20A 109.380 1.50 -ORH C19 C20 H20 109.453 1.50 -ORH C19 C20 H20A 109.453 1.50 -ORH H20 C20 H20A 108.022 1.50 +ORH N1 C1 C2 113.460 2.50 +ORH N1 C1 H1 108.786 1.50 +ORH N1 C1 H1A 108.786 1.50 +ORH C2 C1 H1 109.139 1.50 +ORH C2 C1 H1A 109.139 1.50 +ORH H1 C1 H1A 107.914 1.50 +ORH C1 N1 C15 110.659 1.50 +ORH C1 N1 C18 110.659 1.50 +ORH C15 N1 C18 110.011 1.67 +ORH C1 C2 C3 113.912 3.00 +ORH C1 C2 H2 109.079 1.50 +ORH C1 C2 H2A 109.079 1.50 +ORH C3 C2 H2 108.991 3.00 +ORH C3 C2 H2A 108.991 3.00 +ORH H2 C2 H2A 107.693 2.03 +ORH C3 N2 C4 119.472 1.50 +ORH C3 N2 C5 117.847 1.50 +ORH C4 N2 C5 122.681 1.50 +ORH C2 C3 N2 112.438 1.50 +ORH C2 C3 H3 109.130 1.50 +ORH C2 C3 H3A 109.130 1.50 +ORH N2 C3 H3 109.216 1.50 +ORH N2 C3 H3A 109.216 1.50 +ORH H3 C3 H3A 108.096 3.00 +ORH C4 N3 N4 122.094 1.50 +ORH C4 N3 C9 123.416 1.50 +ORH N4 N3 C9 114.490 1.50 +ORH N2 C4 O2 121.288 1.50 +ORH N2 C4 N3 118.083 1.97 +ORH O2 C4 N3 120.629 3.00 +ORH N3 N4 C6 117.729 1.50 +ORH O1 C5 N2 118.232 1.76 +ORH O1 C5 C6 123.053 3.00 +ORH N2 C5 C6 118.715 3.00 +ORH N4 C6 C5 120.698 2.00 +ORH N4 C6 C14 117.748 2.85 +ORH C5 C6 C14 121.554 1.50 +ORH C8 C7 C9 120.984 1.94 +ORH C8 C7 H7 119.093 1.50 +ORH C9 C7 H7 119.923 1.50 +ORH C7 C8 C10 118.888 1.50 +ORH C7 C8 C13 120.368 1.79 +ORH C10 C8 C13 120.745 1.50 +ORH N3 C9 C7 119.595 1.50 +ORH N3 C9 C11 119.595 1.50 +ORH C7 C9 C11 120.810 1.50 +ORH C8 C10 C12 119.336 1.50 +ORH C8 C10 H10 120.554 1.50 +ORH C12 C10 H10 120.110 1.50 +ORH C9 C11 C12 119.559 1.50 +ORH C9 C11 H11 120.071 1.50 +ORH C12 C11 H11 120.370 1.50 +ORH C10 C12 C11 120.423 1.50 +ORH C10 C12 H12 119.622 1.50 +ORH C11 C12 H12 119.955 1.50 +ORH F1 C13 F2 105.767 3.00 +ORH F1 C13 F3 105.767 3.00 +ORH F1 C13 C8 112.985 1.80 +ORH F2 C13 F3 105.767 3.00 +ORH F2 C13 C8 112.985 1.80 +ORH F3 C13 C8 112.985 1.80 +ORH C6 C14 N15 180.000 3.00 +ORH N1 C15 C17 111.067 1.50 +ORH N1 C15 H15 109.222 1.50 +ORH N1 C15 H15A 109.222 1.50 +ORH C17 C15 H15 109.570 1.50 +ORH C17 C15 H15A 109.570 1.50 +ORH H15 C15 H15A 108.220 1.50 +ORH C15 C17 C19 111.106 1.50 +ORH C15 C17 H17 109.342 1.50 +ORH C15 C17 H17A 109.342 1.50 +ORH C19 C17 H17 109.441 1.50 +ORH C19 C17 H17A 109.441 1.50 +ORH H17 C17 H17A 107.996 1.76 +ORH N1 C18 C20 111.067 1.50 +ORH N1 C18 H18 109.222 1.50 +ORH N1 C18 H18A 109.222 1.50 +ORH C20 C18 H18 109.570 1.50 +ORH C20 C18 H18A 109.570 1.50 +ORH H18 C18 H18A 108.220 1.50 +ORH C17 C19 C20 110.188 1.50 +ORH C17 C19 H19 109.593 1.50 +ORH C17 C19 H19A 109.593 1.50 +ORH C20 C19 H19 109.593 1.50 +ORH C20 C19 H19A 109.593 1.50 +ORH H19 C19 H19A 108.037 1.50 +ORH C18 C20 C19 111.106 1.50 +ORH C18 C20 H20 109.342 1.50 +ORH C18 C20 H20A 109.342 1.50 +ORH C19 C20 H20 109.441 1.50 +ORH C19 C20 H20A 109.441 1.50 +ORH H20 C20 H20A 107.996 1.76 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -240,31 +296,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ORH sp3_sp3_44 C2 C1 N1 C15 -60.000 10.0 3 -ORH sp3_sp3_49 N1 C1 C2 C3 180.000 10.0 3 -ORH const_27 O2 C4 N3 N4 180.000 10.0 2 -ORH const_29 C4 N3 N4 C6 0.000 10.0 2 -ORH sp2_sp2_1 C7 C9 N3 C4 180.000 5.0 2 -ORH const_32 C14 C6 N4 N3 180.000 10.0 2 -ORH const_36 O1 C5 C6 C14 0.000 10.0 2 -ORH other_tor_1 N15 C14 C6 N4 90.000 10.0 1 -ORH const_sp2_sp2_2 C9 C7 C8 C13 180.000 5.0 2 -ORH const_42 C8 C7 C9 N3 180.000 10.0 2 -ORH const_sp2_sp2_6 C12 C10 C8 C13 180.000 5.0 2 -ORH sp2_sp3_7 C7 C8 C13 F1 150.000 10.0 6 -ORH const_18 C12 C11 C9 N3 180.000 10.0 2 -ORH const_sp2_sp2_9 C8 C10 C12 C11 0.000 5.0 2 -ORH const_13 C9 C11 C12 C10 0.000 10.0 2 -ORH sp3_sp3_7 N1 C15 C17 C19 -60.000 10.0 3 -ORH sp3_sp3_16 C15 C17 C19 C20 60.000 10.0 3 -ORH sp3_sp3_34 N1 C18 C20 C19 60.000 10.0 3 -ORH sp3_sp3_25 C17 C19 C20 C18 -60.000 10.0 3 -ORH sp3_sp3_2 C17 C15 N1 C1 180.000 10.0 3 -ORH sp3_sp3_59 C20 C18 N1 C1 -60.000 10.0 3 -ORH sp3_sp3_64 C1 C2 C3 N2 180.000 10.0 3 -ORH const_24 O2 C4 N2 C3 0.000 10.0 2 -ORH const_40 O1 C5 N2 C3 0.000 10.0 2 -ORH sp2_sp3_2 C4 N2 C3 C2 -90.000 10.0 6 +ORH sp3_sp3_1 C2 C1 N1 C15 -60.000 10.0 3 +ORH sp3_sp3_2 N1 C1 C2 C3 180.000 10.0 3 +ORH const_0 O2 C4 N3 N4 180.000 0.0 1 +ORH const_1 C4 N3 N4 C6 0.000 0.0 1 +ORH sp2_sp2_1 C7 C9 N3 C4 180.000 5.0 2 +ORH const_2 C14 C6 N4 N3 180.000 0.0 1 +ORH const_3 O1 C5 C6 C14 0.000 0.0 1 +ORH const_4 C9 C7 C8 C13 180.000 0.0 1 +ORH const_5 C8 C7 C9 N3 180.000 0.0 1 +ORH const_6 C12 C10 C8 C13 180.000 0.0 1 +ORH sp2_sp3_1 C7 C8 C13 F1 150.000 20.0 6 +ORH const_7 C12 C11 C9 N3 180.000 0.0 1 +ORH const_8 C8 C10 C12 C11 0.000 0.0 1 +ORH const_9 C9 C11 C12 C10 0.000 0.0 1 +ORH sp3_sp3_3 N1 C15 C17 C19 -60.000 10.0 3 +ORH sp3_sp3_4 C15 C17 C19 C20 60.000 10.0 3 +ORH sp3_sp3_5 N1 C18 C20 C19 60.000 10.0 3 +ORH sp3_sp3_6 C17 C19 C20 C18 -60.000 10.0 3 +ORH sp3_sp3_7 C17 C15 N1 C1 180.000 10.0 3 +ORH sp3_sp3_8 C20 C18 N1 C1 -60.000 10.0 3 +ORH sp3_sp3_9 C1 C2 C3 N2 180.000 10.0 3 +ORH const_10 O2 C4 N2 C3 0.000 0.0 1 +ORH const_11 O1 C5 N2 C3 0.000 0.0 1 +ORH sp2_sp3_2 C4 N2 C3 C2 -90.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -273,54 +329,81 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -ORH chir_1 N1 C1 C15 C18 both -ORH chir_2 C13 F1 F2 F3 both +ORH chir_1 N1 C1 C15 C18 both +ORH chir_2 C13 F1 F2 F3 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ORH plan-1 C14 0.020 -ORH plan-1 C3 0.020 -ORH plan-1 C4 0.020 -ORH plan-1 C5 0.020 -ORH plan-1 C6 0.020 -ORH plan-1 C9 0.020 -ORH plan-1 N2 0.020 -ORH plan-1 N3 0.020 -ORH plan-1 N4 0.020 -ORH plan-1 O1 0.020 -ORH plan-1 O2 0.020 -ORH plan-2 C10 0.020 -ORH plan-2 C11 0.020 -ORH plan-2 C12 0.020 -ORH plan-2 C13 0.020 -ORH plan-2 C7 0.020 -ORH plan-2 C8 0.020 -ORH plan-2 C9 0.020 -ORH plan-2 H10 0.020 -ORH plan-2 H11 0.020 -ORH plan-2 H12 0.020 -ORH plan-2 H7 0.020 -ORH plan-2 N3 0.020 +ORH plan-1 C14 0.020 +ORH plan-1 C3 0.020 +ORH plan-1 C4 0.020 +ORH plan-1 C5 0.020 +ORH plan-1 C6 0.020 +ORH plan-1 C9 0.020 +ORH plan-1 N2 0.020 +ORH plan-1 N3 0.020 +ORH plan-1 N4 0.020 +ORH plan-1 O1 0.020 +ORH plan-1 O2 0.020 +ORH plan-2 C10 0.020 +ORH plan-2 C11 0.020 +ORH plan-2 C12 0.020 +ORH plan-2 C13 0.020 +ORH plan-2 C7 0.020 +ORH plan-2 C8 0.020 +ORH plan-2 C9 0.020 +ORH plan-2 H10 0.020 +ORH plan-2 H11 0.020 +ORH plan-2 H12 0.020 +ORH plan-2 H7 0.020 +ORH plan-2 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ORH ring-1 N2 YES +ORH ring-1 N3 YES +ORH ring-1 C4 YES +ORH ring-1 N4 YES +ORH ring-1 C5 YES +ORH ring-1 C6 YES +ORH ring-2 C7 YES +ORH ring-2 C8 YES +ORH ring-2 C9 YES +ORH ring-2 C10 YES +ORH ring-2 C11 YES +ORH ring-2 C12 YES +ORH ring-3 N1 NO +ORH ring-3 C15 NO +ORH ring-3 C17 NO +ORH ring-3 C18 NO +ORH ring-3 C19 NO +ORH ring-3 C20 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -ORH SMILES_CANONICAL CACTVS 3.352 FC(F)(F)c1cccc(c1)N2N=C(C#N)C(=O)N(CCCN3CCCCC3)C2=O -ORH SMILES CACTVS 3.352 FC(F)(F)c1cccc(c1)N2N=C(C#N)C(=O)N(CCCN3CCCCC3)C2=O -ORH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 c1cc(cc(c1)N2C(=O)N(C(=O)C(=N2)C#N)CCCN3CCCCC3)C(F)(F)F -ORH SMILES "OpenEye OEToolkits" 1.7.0 c1cc(cc(c1)N2C(=O)N(C(=O)C(=N2)C#N)CCCN3CCCCC3)C(F)(F)F -ORH InChI InChI 1.03 InChI=1S/C19H20F3N5O2/c20-19(21,22)14-6-4-7-15(12-14)27-18(29)26(17(28)16(13-23)24-27)11-5-10-25-8-2-1-3-9-25/h4,6-7,12H,1-3,5,8-11H2 -ORH InChIKey InChI 1.03 HKAVWQNLXOMWLR-UHFFFAOYSA-N +ORH SMILES_CANONICAL CACTVS 3.352 "FC(F)(F)c1cccc(c1)N2N=C(C#N)C(=O)N(CCCN3CCCCC3)C2=O" +ORH SMILES CACTVS 3.352 "FC(F)(F)c1cccc(c1)N2N=C(C#N)C(=O)N(CCCN3CCCCC3)C2=O" +ORH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)N2C(=O)N(C(=O)C(=N2)C#N)CCCN3CCCCC3)C(F)(F)F" +ORH SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)N2C(=O)N(C(=O)C(=N2)C#N)CCCN3CCCCC3)C(F)(F)F" +ORH InChI InChI 1.03 "InChI=1S/C19H20F3N5O2/c20-19(21,22)14-6-4-7-15(12-14)27-18(29)26(17(28)16(13-23)24-27)11-5-10-25-8-2-1-3-9-25/h4,6-7,12H,1-3,5,8-11H2" +ORH InChIKey InChI 1.03 HKAVWQNLXOMWLR-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ORH acedrg 243 "dictionary generator" -ORH acedrg_database 11 "data source" -ORH rdkit 2017.03.2 "Chemoinformatics tool" -ORH refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ORH acedrg 326 "dictionary generator" +ORH acedrg_database 12 "data source" +ORH rdkit 2023.03.3 "Chemoinformatics tool" +ORH servalcat 0.4.120 'optimization tool' diff --git a/o/OS2.cif b/o/OS2.cif index b1cd8d9c9..05767a5ef 100644 --- a/o/OS2.cif +++ b/o/OS2.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,113 +7,161 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -OS2 OS2 (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(prop-2-yn-1-yl)sulfanyl]methyl}pyrrolidin-3-ol NON-POLYMER 41 22 . -# +OS2 OS2 "(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(prop-2-yn-1-yl)sulfanyl]methyl}pyrrolidin-3-ol" NON-POLYMER 41 22 . + data_comp_OS2 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OS2 "O3'" O OH1 0 -30.036 -37.054 -55.766 -OS2 "C3'" C CH1 0 -30.783 -35.846 -55.741 -OS2 "C2'" C CH2 0 -30.077 -34.800 -54.915 -OS2 "N1'" N NT 0 -29.080 -34.196 -55.838 -OS2 "C1'" C CH2 0 -29.470 -34.560 -57.227 -OS2 "C4'" C CH1 0 -30.860 -35.184 -57.118 -OS2 "C5'" C CH2 0 -32.016 -34.215 -57.294 -OS2 "S5'" S S2 0 -33.597 -35.041 -57.544 -OS2 C20 C CH2 0 -33.503 -35.511 -59.280 -OS2 C21 C CSP 0 -34.667 -36.306 -59.661 -OS2 C22 C CSP 0 -35.605 -36.978 -59.894 -OS2 C10 C CH2 0 -28.740 -32.783 -55.595 -OS2 C9 C CR5 0 -29.841 -31.792 -55.826 -OS2 C4 C CR56 0 -30.673 -31.279 -54.842 -OS2 N3 N NRD6 0 -30.711 -31.546 -53.510 -OS2 C8 C CR15 0 -30.199 -31.205 -57.005 -OS2 N7 N NR5 0 -31.245 -30.352 -56.788 -OS2 C5 C CR56 0 -31.558 -30.379 -55.451 -OS2 C6 C CR6 0 -32.512 -29.736 -54.631 -OS2 N6 N NH2 0 -33.400 -28.861 -55.103 -OS2 N1 N NRD6 0 -32.528 -30.017 -53.311 -OS2 C2 C CR16 0 -31.637 -30.897 -52.825 -OS2 H1 H H 0 -30.059 -37.411 -54.996 -OS2 H2 H H 0 -31.687 -36.017 -55.384 -OS2 H3 H H 0 -30.714 -34.129 -54.588 -OS2 H4 H H 0 -29.628 -35.209 -54.144 -OS2 H6 H H 0 -28.824 -35.216 -57.606 -OS2 H7 H H 0 -29.483 -33.765 -57.821 -OS2 H8 H H 0 -30.944 -35.903 -57.796 -OS2 H9 H H 0 -31.844 -33.649 -58.058 -OS2 H10 H H 0 -32.086 -33.650 -56.514 -OS2 H11 H H 0 -32.686 -36.029 -59.425 -OS2 H12 H H 0 -33.462 -34.700 -59.826 -OS2 H13 H H 0 -36.367 -37.501 -60.117 -OS2 H14 H H 0 -27.986 -32.544 -56.172 -OS2 H15 H H 0 -28.435 -32.694 -54.669 -OS2 H16 H H 0 -29.798 -31.368 -57.845 -OS2 H17 H H 0 -31.644 -29.869 -57.403 -OS2 H18 H H 0 -33.548 -28.114 -54.668 -OS2 H19 H H 0 -33.832 -29.038 -55.846 -OS2 H20 H H 0 -31.679 -31.070 -51.883 +OS2 "O3'" O1 O OH1 0 -1.446 -1.339 -1.327 +OS2 "C3'" C1 C CH1 0 -1.630 -0.954 0.032 +OS2 "C2'" C2 C CH2 0 -0.291 -0.765 0.733 +OS2 "N1'" N1 N N30 0 0.019 0.660 0.485 +OS2 "C1'" C3 C CH2 0 -1.255 1.364 0.740 +OS2 "C4'" C4 C CH1 0 -2.313 0.445 0.121 +OS2 "C5'" C5 C CH2 0 -3.659 0.475 0.841 +OS2 "S5'" S1 S S2 0 -4.973 -0.421 -0.012 +OS2 C20 C6 C CH2 0 -5.603 0.833 -1.149 +OS2 C21 C7 C CSP 0 -6.681 0.343 -2.010 +OS2 C22 C8 C CSP 0 -7.548 -0.052 -2.702 +OS2 C10 C9 C CH2 0 1.175 1.189 1.240 +OS2 C9 C10 C CR5 0 2.471 0.881 0.565 +OS2 C4 C11 C CR56 0 3.279 -0.217 0.819 +OS2 N3 N2 N N20 0 3.099 -1.256 1.708 +OS2 C8 C12 C CR15 0 3.087 1.620 -0.402 +OS2 N7 N3 N NH1 0 4.256 1.003 -0.757 +OS2 C5 C13 C CR56 0 4.383 -0.138 -0.004 +OS2 C6 C14 C CR6 0 5.361 -1.160 0.074 +OS2 N6 N4 N NH2 0 6.467 -1.183 -0.672 +OS2 N1 N5 N N20 0 5.163 -2.170 0.956 +OS2 C2 C15 C CR16 0 4.054 -2.145 1.704 +OS2 H1 H1 H H 0 -1.237 -2.154 -1.316 +OS2 H2 H2 H H 0 -2.167 -1.650 0.489 +OS2 H3 H3 H H 0 -0.364 -0.959 1.696 +OS2 H4 H4 H H 0 0.396 -1.345 0.341 +OS2 H6 H6 H H 0 -1.400 1.505 1.705 +OS2 H7 H7 H H 0 -1.264 2.236 0.290 +OS2 H8 H8 H H 0 -2.502 0.755 -0.807 +OS2 H9 H9 H H 0 -3.555 0.086 1.737 +OS2 H10 H10 H H 0 -3.947 1.407 0.954 +OS2 H11 H11 H H 0 -5.918 1.601 -0.622 +OS2 H12 H12 H H 0 -4.856 1.157 -1.699 +OS2 H13 H13 H H 0 -8.250 -0.372 -3.261 +OS2 H14 H14 H H 0 1.191 0.810 2.145 +OS2 H15 H15 H H 0 1.099 2.163 1.328 +OS2 H16 H16 H H 0 2.764 2.425 -0.773 +OS2 H17 H17 H H 0 4.821 1.291 -1.359 +OS2 H18 H18 H H 0 7.047 -1.841 -0.588 +OS2 H19 H19 H H 0 6.619 -0.537 -1.251 +OS2 H20 H20 H H 0 3.948 -2.875 2.315 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OS2 "O3'" O(C[5]C[5]2H)(H) +OS2 "C3'" C[5](C[5]C[5]CH)(C[5]N[5]HH)(OH)(H){1|C<4>,2|H<1>} +OS2 "C2'" C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>} +OS2 "N1'" N[5](C[5]C[5]HH)2(CC[5a]HH){1|C<4>,1|O<2>,2|H<1>} +OS2 "C1'" C[5](C[5]C[5]CH)(N[5]C[5]C)(H)2{1|O<2>,3|H<1>} +OS2 "C4'" C[5](C[5]C[5]HO)(C[5]N[5]HH)(CHHS)(H){1|C<4>,2|H<1>} +OS2 "C5'" C(C[5]C[5]2H)(SC)(H)2 +OS2 "S5'" S(CC[5]HH)(CCHH) +OS2 C20 C(CC)(SC)(H)2 +OS2 C21 C(CHHS)(CH) +OS2 C22 C(CC)(H) +OS2 C10 C(C[5a]C[5a,6a]C[5a])(N[5]C[5]2)(H)2 +OS2 C9 C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CN[5]HH){1|H<1>,2|C<3>} +OS2 C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(N[6a]C[6a]){1|N<2>,1|N<3>,3|H<1>} +OS2 N3 N[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]N[6a]H){1|C<4>,1|N<3>,2|C<3>} +OS2 C8 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>} +OS2 N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|N<2>} +OS2 C5 C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>} +OS2 C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|N<2>,2|C<3>,2|H<1>} +OS2 N6 N(C[6a]C[5a,6a]N[6a])(H)2 +OS2 N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<3>} +OS2 C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|N<3>,2|C<3>} +OS2 H1 H(OC[5]) +OS2 H2 H(C[5]C[5]2O) +OS2 H3 H(C[5]C[5]N[5]H) +OS2 H4 H(C[5]C[5]N[5]H) +OS2 H6 H(C[5]C[5]N[5]H) +OS2 H7 H(C[5]C[5]N[5]H) +OS2 H8 H(C[5]C[5]2C) +OS2 H9 H(CC[5]HS) +OS2 H10 H(CC[5]HS) +OS2 H11 H(CCHS) +OS2 H12 H(CCHS) +OS2 H13 H(CC) +OS2 H14 H(CC[5a]N[5]H) +OS2 H15 H(CC[5a]N[5]H) +OS2 H16 H(C[5a]C[5a]N[5a]) +OS2 H17 H(N[5a]C[5a,6a]C[5a]) +OS2 H18 H(NC[6a]H) +OS2 H19 H(NC[6a]H) +OS2 H20 H(C[6a]N[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OS2 C21 C22 TRIPLE n 1.176 0.0123 1.176 0.0123 -OS2 C20 C21 SINGLE n 1.460 0.0100 1.460 0.0100 -OS2 "S5'" C20 SINGLE n 1.801 0.0139 1.801 0.0139 -OS2 "C1'" "C4'" SINGLE n 1.528 0.0100 1.528 0.0100 -OS2 "N1'" "C1'" SINGLE n 1.472 0.0152 1.472 0.0152 -OS2 "C5'" "S5'" SINGLE n 1.801 0.0107 1.801 0.0107 -OS2 "C4'" "C5'" SINGLE n 1.517 0.0100 1.517 0.0100 -OS2 "C3'" "C4'" SINGLE n 1.537 0.0145 1.537 0.0145 -OS2 C8 N7 SINGLE y 1.368 0.0100 1.368 0.0100 -OS2 C9 C8 DOUBLE y 1.366 0.0100 1.366 0.0100 -OS2 N7 C5 SINGLE y 1.373 0.0100 1.373 0.0100 -OS2 "N1'" C10 SINGLE n 1.465 0.0122 1.465 0.0122 -OS2 "C2'" "N1'" SINGLE n 1.472 0.0152 1.472 0.0152 -OS2 C10 C9 SINGLE n 1.497 0.0100 1.497 0.0100 -OS2 C9 C4 SINGLE y 1.383 0.0200 1.383 0.0200 -OS2 "O3'" "C3'" SINGLE n 1.420 0.0122 1.420 0.0122 -OS2 "C3'" "C2'" SINGLE n 1.512 0.0154 1.512 0.0154 -OS2 C4 C5 SINGLE y 1.397 0.0100 1.397 0.0100 -OS2 C5 C6 DOUBLE y 1.401 0.0167 1.401 0.0167 -OS2 C6 N6 SINGLE n 1.333 0.0135 1.333 0.0135 -OS2 C4 N3 DOUBLE y 1.355 0.0100 1.355 0.0100 -OS2 C6 N1 SINGLE y 1.346 0.0100 1.346 0.0100 -OS2 N3 C2 SINGLE y 1.308 0.0200 1.308 0.0200 -OS2 N1 C2 DOUBLE y 1.339 0.0100 1.339 0.0100 -OS2 "O3'" H1 SINGLE n 0.970 0.0120 0.849 0.0200 -OS2 "C3'" H2 SINGLE n 1.089 0.0100 0.988 0.0200 -OS2 "C2'" H3 SINGLE n 1.089 0.0100 0.982 0.0109 -OS2 "C2'" H4 SINGLE n 1.089 0.0100 0.982 0.0109 -OS2 "C1'" H6 SINGLE n 1.089 0.0100 0.995 0.0200 -OS2 "C1'" H7 SINGLE n 1.089 0.0100 0.995 0.0200 -OS2 "C4'" H8 SINGLE n 1.089 0.0100 0.992 0.0133 -OS2 "C5'" H9 SINGLE n 1.089 0.0100 0.966 0.0200 -OS2 "C5'" H10 SINGLE n 1.089 0.0100 0.966 0.0200 -OS2 C20 H11 SINGLE n 1.089 0.0100 0.978 0.0131 -OS2 C20 H12 SINGLE n 1.089 0.0100 0.978 0.0131 -OS2 C22 H13 SINGLE n 1.048 0.0100 0.950 0.0200 -OS2 C10 H14 SINGLE n 1.089 0.0100 0.979 0.0148 -OS2 C10 H15 SINGLE n 1.089 0.0100 0.979 0.0148 -OS2 C8 H16 SINGLE n 1.082 0.0130 0.945 0.0191 -OS2 N7 H17 SINGLE n 1.016 0.0100 0.878 0.0200 -OS2 N6 H18 SINGLE n 1.016 0.0100 0.877 0.0200 -OS2 N6 H19 SINGLE n 1.016 0.0100 0.877 0.0200 -OS2 C2 H20 SINGLE n 1.082 0.0130 0.959 0.0200 +OS2 C21 C22 TRIPLE n 1.177 0.0139 1.177 0.0139 +OS2 C20 C21 SINGLE n 1.464 0.0122 1.464 0.0122 +OS2 "S5'" C20 SINGLE n 1.806 0.0125 1.806 0.0125 +OS2 "C1'" "C4'" SINGLE n 1.527 0.0100 1.527 0.0100 +OS2 "N1'" "C1'" SINGLE n 1.471 0.0129 1.471 0.0129 +OS2 "C5'" "S5'" SINGLE n 1.801 0.0146 1.801 0.0146 +OS2 "C4'" "C5'" SINGLE n 1.520 0.0100 1.520 0.0100 +OS2 "C3'" "C4'" SINGLE n 1.540 0.0166 1.540 0.0166 +OS2 C8 N7 SINGLE y 1.369 0.0100 1.369 0.0100 +OS2 C9 C8 DOUBLE y 1.364 0.0100 1.364 0.0100 +OS2 N7 C5 SINGLE y 1.373 0.0100 1.373 0.0100 +OS2 "N1'" C10 SINGLE n 1.464 0.0124 1.464 0.0124 +OS2 "C2'" "N1'" SINGLE n 1.471 0.0129 1.471 0.0129 +OS2 C10 C9 SINGLE n 1.492 0.0100 1.492 0.0100 +OS2 C9 C4 SINGLE y 1.383 0.0200 1.383 0.0200 +OS2 "O3'" "C3'" SINGLE n 1.422 0.0129 1.422 0.0129 +OS2 "C3'" "C2'" SINGLE n 1.521 0.0119 1.521 0.0119 +OS2 C4 C5 SINGLE y 1.375 0.0135 1.375 0.0135 +OS2 C5 C6 DOUBLE y 1.412 0.0145 1.412 0.0145 +OS2 C6 N6 SINGLE n 1.333 0.0108 1.333 0.0108 +OS2 C4 N3 DOUBLE y 1.380 0.0100 1.380 0.0100 +OS2 C6 N1 SINGLE y 1.355 0.0110 1.355 0.0110 +OS2 N3 C2 SINGLE y 1.311 0.0200 1.311 0.0200 +OS2 N1 C2 DOUBLE y 1.339 0.0100 1.339 0.0100 +OS2 "O3'" H1 SINGLE n 0.972 0.0180 0.839 0.0200 +OS2 "C3'" H2 SINGLE n 1.092 0.0100 0.990 0.0165 +OS2 "C2'" H3 SINGLE n 1.092 0.0100 0.981 0.0181 +OS2 "C2'" H4 SINGLE n 1.092 0.0100 0.981 0.0181 +OS2 "C1'" H6 SINGLE n 1.092 0.0100 0.981 0.0181 +OS2 "C1'" H7 SINGLE n 1.092 0.0100 0.981 0.0181 +OS2 "C4'" H8 SINGLE n 1.092 0.0100 0.996 0.0126 +OS2 "C5'" H9 SINGLE n 1.092 0.0100 0.981 0.0174 +OS2 "C5'" H10 SINGLE n 1.092 0.0100 0.981 0.0174 +OS2 C20 H11 SINGLE n 1.092 0.0100 0.983 0.0154 +OS2 C20 H12 SINGLE n 1.092 0.0100 0.983 0.0154 +OS2 C22 H13 SINGLE n 1.044 0.0220 0.953 0.0200 +OS2 C10 H14 SINGLE n 1.092 0.0100 0.979 0.0184 +OS2 C10 H15 SINGLE n 1.092 0.0100 0.979 0.0184 +OS2 C8 H16 SINGLE n 1.085 0.0150 0.944 0.0195 +OS2 N7 H17 SINGLE n 1.013 0.0120 0.875 0.0200 +OS2 N6 H18 SINGLE n 1.013 0.0120 0.880 0.0200 +OS2 N6 H19 SINGLE n 1.013 0.0120 0.880 0.0200 +OS2 C2 H20 SINGLE n 1.085 0.0150 0.958 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -122,81 +169,82 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OS2 "C3'" "O3'" H1 109.104 3.00 -OS2 "C4'" "C3'" "O3'" 112.380 2.80 -OS2 "C4'" "C3'" "C2'" 104.443 2.26 -OS2 "C4'" "C3'" H2 110.816 1.58 -OS2 "O3'" "C3'" "C2'" 110.916 2.22 -OS2 "O3'" "C3'" H2 110.259 1.63 -OS2 "C2'" "C3'" H2 110.749 1.50 -OS2 "N1'" "C2'" "C3'" 103.268 1.50 -OS2 "N1'" "C2'" H3 110.819 1.50 -OS2 "N1'" "C2'" H4 110.819 1.50 -OS2 "C3'" "C2'" H3 111.050 1.50 -OS2 "C3'" "C2'" H4 111.050 1.50 -OS2 H3 "C2'" H4 108.952 1.50 -OS2 "C1'" "N1'" C10 113.639 2.17 -OS2 "C1'" "N1'" "C2'" 103.876 1.50 -OS2 C10 "N1'" "C2'" 113.639 2.17 -OS2 "C4'" "C1'" "N1'" 103.895 1.50 -OS2 "C4'" "C1'" H6 110.966 1.50 -OS2 "C4'" "C1'" H7 110.966 1.50 -OS2 "N1'" "C1'" H6 110.819 1.50 -OS2 "N1'" "C1'" H7 110.819 1.50 -OS2 H6 "C1'" H7 108.517 1.50 -OS2 "C1'" "C4'" "C5'" 113.745 2.48 -OS2 "C1'" "C4'" "C3'" 102.159 1.62 -OS2 "C1'" "C4'" H8 108.836 1.50 -OS2 "C5'" "C4'" "C3'" 113.709 1.89 -OS2 "C5'" "C4'" H8 108.530 1.50 -OS2 "C3'" "C4'" H8 107.749 1.50 -OS2 "S5'" "C5'" "C4'" 113.180 3.00 -OS2 "S5'" "C5'" H9 108.574 1.50 -OS2 "S5'" "C5'" H10 108.574 1.50 -OS2 "C4'" "C5'" H9 109.418 1.50 -OS2 "C4'" "C5'" H10 109.418 1.50 -OS2 H9 "C5'" H10 108.127 1.50 -OS2 C20 "S5'" "C5'" 101.840 1.86 -OS2 C21 C20 "S5'" 109.471 3.00 -OS2 C21 C20 H11 109.528 1.50 -OS2 C21 C20 H12 109.528 1.50 -OS2 "S5'" C20 H11 108.611 1.50 -OS2 "S5'" C20 H12 108.611 1.50 -OS2 H11 C20 H12 108.396 1.61 -OS2 C22 C21 C20 177.601 1.50 -OS2 C21 C22 H13 179.421 1.53 -OS2 "N1'" C10 C9 109.471 3.00 -OS2 "N1'" C10 H14 109.029 1.50 -OS2 "N1'" C10 H15 109.029 1.50 -OS2 C9 C10 H14 108.919 1.50 -OS2 C9 C10 H15 108.919 1.50 -OS2 H14 C10 H15 107.768 1.50 -OS2 C8 C9 C10 127.292 2.55 -OS2 C8 C9 C4 107.575 1.50 -OS2 C10 C9 C4 125.133 2.48 -OS2 C9 C4 C5 107.426 1.70 -OS2 C9 C4 N3 130.055 1.77 -OS2 C5 C4 N3 122.519 1.50 -OS2 C4 N3 C2 115.359 1.50 -OS2 N7 C8 C9 109.709 1.50 -OS2 N7 C8 H16 124.866 1.50 -OS2 C9 C8 H16 125.425 1.50 -OS2 C8 N7 C5 108.672 1.50 -OS2 C8 N7 H17 125.315 1.77 -OS2 C5 N7 H17 126.013 1.93 -OS2 N7 C5 C4 106.618 1.50 -OS2 N7 C5 C6 135.414 1.50 -OS2 C4 C5 C6 117.968 1.50 -OS2 C5 C6 N6 123.047 1.50 -OS2 C5 C6 N1 118.493 1.50 -OS2 N6 C6 N1 118.461 1.50 -OS2 C6 N6 H18 119.723 1.50 -OS2 C6 N6 H19 119.723 1.50 -OS2 H18 N6 H19 120.554 1.88 -OS2 C6 N1 C2 118.698 1.50 -OS2 N3 C2 N1 126.963 1.50 -OS2 N3 C2 H20 116.699 1.50 -OS2 N1 C2 H20 116.337 1.50 +OS2 "C3'" "O3'" H1 104.507 3.00 +OS2 "C4'" "C3'" "O3'" 111.400 3.00 +OS2 "C4'" "C3'" "C2'" 103.528 1.50 +OS2 "C4'" "C3'" H2 111.163 1.50 +OS2 "O3'" "C3'" "C2'" 110.610 3.00 +OS2 "O3'" "C3'" H2 110.488 3.00 +OS2 "C2'" "C3'" H2 111.123 1.68 +OS2 "N1'" "C2'" "C3'" 103.083 1.50 +OS2 "N1'" "C2'" H3 110.849 1.50 +OS2 "N1'" "C2'" H4 110.849 1.50 +OS2 "C3'" "C2'" H3 111.119 1.50 +OS2 "C3'" "C2'" H4 111.119 1.50 +OS2 H3 "C2'" H4 109.139 1.50 +OS2 "C1'" "N1'" C10 113.020 1.50 +OS2 "C1'" "N1'" "C2'" 104.763 3.00 +OS2 C10 "N1'" "C2'" 113.020 1.50 +OS2 "C4'" "C1'" "N1'" 103.755 1.50 +OS2 "C4'" "C1'" H6 110.917 3.00 +OS2 "C4'" "C1'" H7 110.917 3.00 +OS2 "N1'" "C1'" H6 110.849 1.50 +OS2 "N1'" "C1'" H7 110.849 1.50 +OS2 H6 "C1'" H7 109.720 3.00 +OS2 "C1'" "C4'" "C5'" 112.561 3.00 +OS2 "C1'" "C4'" "C3'" 102.207 3.00 +OS2 "C1'" "C4'" H8 108.882 1.97 +OS2 "C5'" "C4'" "C3'" 113.157 2.29 +OS2 "C5'" "C4'" H8 105.900 3.00 +OS2 "C3'" "C4'" H8 107.601 2.30 +OS2 "S5'" "C5'" "C4'" 112.870 3.00 +OS2 "S5'" "C5'" H9 108.541 1.50 +OS2 "S5'" "C5'" H10 108.541 1.50 +OS2 "C4'" "C5'" H9 109.418 1.50 +OS2 "C4'" "C5'" H10 109.418 1.50 +OS2 H9 "C5'" H10 108.091 1.59 +OS2 C20 "S5'" "C5'" 101.301 1.50 +OS2 C21 C20 "S5'" 113.273 1.50 +OS2 C21 C20 H11 109.966 3.00 +OS2 C21 C20 H12 109.966 3.00 +OS2 "S5'" C20 H11 108.395 3.00 +OS2 "S5'" C20 H12 108.395 3.00 +OS2 H11 C20 H12 106.602 2.41 +OS2 C22 C21 C20 180.000 3.00 +OS2 C21 C22 H13 180.000 3.00 +OS2 "N1'" C10 C9 109.624 3.00 +OS2 "N1'" C10 H14 109.510 1.50 +OS2 "N1'" C10 H15 109.510 1.50 +OS2 C9 C10 H14 108.891 1.50 +OS2 C9 C10 H15 108.891 1.50 +OS2 H14 C10 H15 107.858 1.50 +OS2 C8 C9 C10 127.344 3.00 +OS2 C8 C9 C4 107.444 3.00 +OS2 C10 C9 C4 125.212 3.00 +OS2 C9 C4 C5 107.330 3.00 +OS2 C9 C4 N3 130.729 3.00 +OS2 C5 C4 N3 121.941 1.50 +OS2 C4 N3 C2 115.085 1.50 +OS2 N7 C8 C9 109.340 1.50 +OS2 N7 C8 H16 124.980 1.81 +OS2 C9 C8 H16 125.680 2.18 +OS2 C8 N7 C5 108.361 1.50 +OS2 C8 N7 H17 125.534 3.00 +OS2 C5 N7 H17 126.105 3.00 +OS2 N7 C5 C4 107.525 1.50 +OS2 N7 C5 C6 134.790 2.23 +OS2 C4 C5 C6 117.685 1.75 +OS2 C5 C6 N6 123.858 1.50 +OS2 C5 C6 N1 117.972 1.50 +OS2 N6 C6 N1 118.169 1.50 +OS2 C6 N6 H18 119.818 3.00 +OS2 C6 N6 H19 119.818 3.00 +OS2 H18 N6 H19 120.363 3.00 +OS2 C6 N1 C2 118.381 1.50 +OS2 N3 C2 N1 128.936 1.50 +OS2 N3 C2 H20 115.607 1.50 +OS2 N1 C2 H20 115.457 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -207,30 +255,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -OS2 sp3_sp3_55 "C4'" "C3'" "O3'" H1 180.000 10.0 3 -OS2 sp2_sp3_2 C8 C9 C10 "N1'" -90.000 10.0 6 -OS2 const_28 C5 C4 C9 C10 180.000 10.0 2 -OS2 const_16 N7 C8 C9 C10 180.000 10.0 2 -OS2 const_32 C9 C4 N3 C2 180.000 10.0 2 -OS2 const_sp2_sp2_1 C9 C4 C5 N7 0.000 5.0 2 -OS2 const_13 N1 C2 N3 C4 0.000 10.0 2 -OS2 const_19 C9 C8 N7 C5 0.000 10.0 2 -OS2 const_23 C4 C5 N7 C8 0.000 10.0 2 -OS2 const_sp2_sp2_8 N7 C5 C6 N6 0.000 5.0 2 -OS2 sp2_sp2_1 C5 C6 N6 H18 180.000 5.0 2 -OS2 const_10 N6 C6 N1 C2 180.000 10.0 2 -OS2 sp3_sp3_59 "N1'" "C2'" "C3'" "O3'" -60.000 10.0 3 -OS2 sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 -OS2 const_11 N3 C2 N1 C6 0.000 10.0 2 -OS2 sp3_sp3_26 "C3'" "C2'" "N1'" C10 60.000 10.0 3 -OS2 sp3_sp3_49 C9 C10 "N1'" "C1'" 180.000 10.0 3 -OS2 sp3_sp3_20 "C4'" "C1'" "N1'" C10 180.000 10.0 3 -OS2 sp3_sp3_11 "N1'" "C1'" "C4'" "C5'" 60.000 10.0 3 -OS2 sp3_sp3_40 "C1'" "C4'" "C5'" "S5'" 180.000 10.0 3 -OS2 sp3_sp3_37 "C4'" "C5'" "S5'" C20 180.000 10.0 3 -OS2 sp3_sp3_34 C21 C20 "S5'" "C5'" 180.000 10.0 3 -OS2 sp3_sp3_31 C22 C21 C20 "S5'" 180.000 10.0 3 -OS2 other_tor_1 C20 C21 C22 H13 180.000 10.0 1 +OS2 sp3_sp3_1 "C4'" "C3'" "O3'" H1 180.000 10.0 3 +OS2 sp2_sp3_1 C8 C9 C10 "N1'" -90.000 20.0 6 +OS2 const_0 C5 C4 C9 C10 180.000 0.0 1 +OS2 const_1 N7 C8 C9 C10 180.000 0.0 1 +OS2 const_2 C9 C4 N3 C2 180.000 0.0 1 +OS2 const_3 C9 C4 C5 N7 0.000 0.0 1 +OS2 const_4 N1 C2 N3 C4 0.000 0.0 1 +OS2 const_5 C9 C8 N7 C5 0.000 0.0 1 +OS2 const_6 C4 C5 N7 C8 0.000 0.0 1 +OS2 const_7 N7 C5 C6 N6 0.000 0.0 1 +OS2 sp2_sp2_1 C5 C6 N6 H18 180.000 5.0 2 +OS2 const_8 N6 C6 N1 C2 180.000 0.0 1 +OS2 sp3_sp3_2 "N1'" "C2'" "C3'" "O3'" -60.000 10.0 3 +OS2 sp3_sp3_3 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +OS2 const_9 N3 C2 N1 C6 0.000 0.0 1 +OS2 sp3_sp3_4 "C3'" "C2'" "N1'" C10 60.000 10.0 3 +OS2 sp3_sp3_5 C9 C10 "N1'" "C1'" -60.000 10.0 3 +OS2 sp3_sp3_6 "C4'" "C1'" "N1'" C10 180.000 10.0 3 +OS2 sp3_sp3_7 "N1'" "C1'" "C4'" "C5'" 60.000 10.0 3 +OS2 sp3_sp3_8 "C1'" "C4'" "C5'" "S5'" 180.000 10.0 3 +OS2 sp3_sp3_9 "C4'" "C5'" "S5'" C20 180.000 10.0 3 +OS2 sp3_sp3_10 C21 C20 "S5'" "C5'" 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -239,51 +286,82 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -OS2 chir_1 "C3'" "O3'" "C2'" "C4'" negative -OS2 chir_2 "N1'" "C2'" C10 "C1'" positive -OS2 chir_3 "C4'" "C5'" "C3'" "C1'" positive +OS2 chir_1 "C3'" "O3'" "C2'" "C4'" negative +OS2 chir_2 "C4'" "C5'" "C3'" "C1'" positive +OS2 chir_3 "N1'" "C2'" C10 "C1'" both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -OS2 plan-1 C10 0.020 -OS2 plan-1 C2 0.020 -OS2 plan-1 C4 0.020 -OS2 plan-1 C5 0.020 -OS2 plan-1 C6 0.020 -OS2 plan-1 C8 0.020 -OS2 plan-1 C9 0.020 -OS2 plan-1 H16 0.020 -OS2 plan-1 H17 0.020 -OS2 plan-1 H20 0.020 -OS2 plan-1 N1 0.020 -OS2 plan-1 N3 0.020 -OS2 plan-1 N6 0.020 -OS2 plan-1 N7 0.020 -OS2 plan-2 C6 0.020 -OS2 plan-2 H18 0.020 -OS2 plan-2 H19 0.020 -OS2 plan-2 N6 0.020 +OS2 plan-1 C10 0.020 +OS2 plan-1 C4 0.020 +OS2 plan-1 C5 0.020 +OS2 plan-1 C6 0.020 +OS2 plan-1 C8 0.020 +OS2 plan-1 C9 0.020 +OS2 plan-1 H16 0.020 +OS2 plan-1 H17 0.020 +OS2 plan-1 N3 0.020 +OS2 plan-1 N7 0.020 +OS2 plan-2 C2 0.020 +OS2 plan-2 C4 0.020 +OS2 plan-2 C5 0.020 +OS2 plan-2 C6 0.020 +OS2 plan-2 C9 0.020 +OS2 plan-2 H20 0.020 +OS2 plan-2 N1 0.020 +OS2 plan-2 N3 0.020 +OS2 plan-2 N6 0.020 +OS2 plan-2 N7 0.020 +OS2 plan-3 C6 0.020 +OS2 plan-3 H18 0.020 +OS2 plan-3 H19 0.020 +OS2 plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +OS2 ring-1 C9 YES +OS2 ring-1 C4 YES +OS2 ring-1 C8 YES +OS2 ring-1 N7 YES +OS2 ring-1 C5 YES +OS2 ring-2 C4 YES +OS2 ring-2 N3 YES +OS2 ring-2 C5 YES +OS2 ring-2 C6 YES +OS2 ring-2 N1 YES +OS2 ring-2 C2 YES +OS2 ring-3 C3' NO +OS2 ring-3 C2' NO +OS2 ring-3 N1' NO +OS2 ring-3 C1' NO +OS2 ring-3 C4' NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -OS2 SMILES ACDLabs 12.01 OC3CN(Cc2c1ncnc(c1nc2)N)CC3CSCC#C -OS2 InChI InChI 1.03 InChI=1S/C15H19N5OS/c1-2-3-22-8-11-6-20(7-12(11)21)5-10-4-17-14-13(10)18-9-19-15(14)16/h1,4,9,11-12,17,21H,3,5-8H2,(H2,16,18,19)/t11-,12+/m1/s1 -OS2 InChIKey InChI 1.03 MQJBNGGMAUMWEV-NEPJUHHUSA-N -OS2 SMILES_CANONICAL CACTVS 3.385 Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSCC#C)C3)c[nH]c12 -OS2 SMILES CACTVS 3.385 Nc1ncnc2c(CN3C[CH](O)[CH](CSCC#C)C3)c[nH]c12 -OS2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C#CCSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c2ncnc3N -OS2 SMILES "OpenEye OEToolkits" 2.0.6 C#CCSCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N +OS2 SMILES ACDLabs 12.01 "OC3CN(Cc2c1ncnc(c1nc2)N)CC3CSCC#C" +OS2 InChI InChI 1.03 "InChI=1S/C15H19N5OS/c1-2-3-22-8-11-6-20(7-12(11)21)5-10-4-17-14-13(10)18-9-19-15(14)16/h1,4,9,11-12,17,21H,3,5-8H2,(H2,16,18,19)/t11-,12+/m1/s1" +OS2 InChIKey InChI 1.03 MQJBNGGMAUMWEV-NEPJUHHUSA-N +OS2 SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSCC#C)C3)c[nH]c12" +OS2 SMILES CACTVS 3.385 "Nc1ncnc2c(CN3C[CH](O)[CH](CSCC#C)C3)c[nH]c12" +OS2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C#CCSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c2ncnc3N" +OS2 SMILES "OpenEye OEToolkits" 2.0.6 "C#CCSCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -OS2 acedrg 243 "dictionary generator" -OS2 acedrg_database 11 "data source" -OS2 rdkit 2017.03.2 "Chemoinformatics tool" -OS2 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OS2 acedrg 326 "dictionary generator" +OS2 acedrg_database 12 "data source" +OS2 rdkit 2023.03.3 "Chemoinformatics tool" +OS2 servalcat 0.4.120 'optimization tool' diff --git a/o/OS3.cif b/o/OS3.cif index 9bdcf5c80..01579cb67 100644 --- a/o/OS3.cif +++ b/o/OS3.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,125 +7,179 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -OS3 OS3 (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(pent-4-yn-1-yl)sulfanyl]methyl}pyrrolidin-3-ol NON-POLYMER 47 24 . -# +OS3 OS3 "(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(pent-4-yn-1-yl)sulfanyl]methyl}pyrrolidin-3-ol" NON-POLYMER 47 24 . + data_comp_OS3 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OS3 N6 N NH2 0 4.905 -23.023 -39.444 -OS3 C6 C CR6 0 4.392 -21.810 -39.237 -OS3 N1 N NRD6 0 5.241 -20.785 -39.015 -OS3 C2 C CR16 0 4.735 -19.559 -38.806 -OS3 N3 N NRD6 0 3.457 -19.222 -38.791 -OS3 C5 C CR56 0 3.003 -21.554 -39.242 -OS3 C4 C CR56 0 2.581 -20.237 -39.011 -OS3 N7 N NR5 0 1.872 -22.310 -39.425 -OS3 C8 C CR15 0 0.781 -21.494 -39.312 -OS3 C9 C CR5 0 1.196 -20.216 -39.069 -OS3 C10 C CH2 0 0.345 -18.999 -38.864 -OS3 N1A N NT 0 -0.102 -18.317 -40.090 -OS3 C2A C CH2 0 0.957 -17.710 -40.943 -OS3 C3A C CH1 0 0.446 -17.841 -42.357 -OS3 O3A O OH1 0 -0.406 -16.754 -42.686 -OS3 C1A C CH2 0 -1.021 -19.074 -40.980 -OS3 C4A C CH1 0 -0.305 -19.173 -42.325 -OS3 C5A C CH2 0 0.574 -20.398 -42.506 -OS3 S5A S S2 0 1.026 -20.687 -44.235 -OS3 C20 C CH2 0 -0.450 -21.510 -44.884 -OS3 C21 C CH2 0 -0.409 -21.710 -46.383 -OS3 C22 C CH2 0 -1.600 -22.499 -46.918 -OS3 C23 C CSP 0 -2.850 -21.698 -46.948 -OS3 C24 C CSP 0 -3.821 -21.029 -46.995 -OS3 H1 H H 0 4.590 -23.524 -40.091 -OS3 H2 H H 0 5.554 -23.314 -38.930 -OS3 H3 H H 0 5.369 -18.856 -38.651 -OS3 H4 H H 0 1.847 -23.173 -39.587 -OS3 H5 H H 0 -0.117 -21.773 -39.400 -OS3 H6 H H 0 0.847 -18.360 -38.319 -OS3 H7 H H 0 -0.446 -19.260 -38.349 -OS3 H9 H H 0 1.087 -16.766 -40.707 -OS3 H10 H H 0 1.812 -18.179 -40.838 -OS3 H11 H H 0 1.200 -17.883 -42.994 -OS3 H12 H H 0 0.062 -16.119 -43.001 -OS3 H13 H H 0 -1.885 -18.591 -41.078 -OS3 H14 H H 0 -1.213 -19.978 -40.613 -OS3 H15 H H 0 -0.981 -19.158 -43.051 -OS3 H16 H H 0 0.108 -21.178 -42.178 -OS3 H17 H H 0 1.384 -20.295 -41.991 -OS3 H18 H H 0 -1.236 -20.971 -44.652 -OS3 H19 H H 0 -0.541 -22.382 -44.445 -OS3 H20 H H 0 0.417 -22.183 -46.618 -OS3 H21 H H 0 -0.387 -20.833 -46.820 -OS3 H22 H H 0 -1.743 -23.291 -46.353 -OS3 H23 H H 0 -1.399 -22.810 -47.829 -OS3 H24 H H 0 -4.596 -20.474 -46.990 +OS3 N6 N1 N NH2 0 6.913 1.034 -2.151 +OS3 C6 C1 C CR6 0 6.082 0.704 -1.160 +OS3 N1 N2 N N20 0 6.434 -0.322 -0.347 +OS3 C2 C2 C CR16 0 5.601 -0.652 0.646 +OS3 N3 N3 N N20 0 4.457 -0.109 0.959 +OS3 C5 C3 C CR56 0 4.856 1.366 -0.911 +OS3 C4 C4 C CR56 0 4.078 0.939 0.145 +OS3 N7 N4 N NH1 0 4.199 2.413 -1.509 +OS3 C8 C5 C CR15 0 3.031 2.628 -0.830 +OS3 C9 C6 C CR5 0 2.939 1.727 0.190 +OS3 C10 C7 C CH2 0 1.831 1.606 1.184 +OS3 N1A N5 N N30 0 0.748 0.722 0.703 +OS3 C2A C8 C CH2 0 0.975 -0.722 0.926 +OS3 C3A C9 C CH1 0 -0.366 -1.338 0.554 +OS3 O3A O1 O OH1 0 -0.435 -1.610 -0.843 +OS3 C1A C10 C CH2 0 -0.576 0.990 1.306 +OS3 C4A C11 C CH1 0 -1.407 -0.250 0.957 +OS3 C5A C12 C CH2 0 -2.396 -0.657 2.047 +OS3 S5A S1 S S2 0 -3.535 -1.989 1.576 +OS3 C20 C13 C CH2 0 -4.813 -1.172 0.576 +OS3 C21 C14 C CH2 0 -4.705 -1.528 -0.901 +OS3 C22 C15 C CH2 0 -5.526 -0.664 -1.862 +OS3 C23 C16 C CSP 0 -6.938 -1.050 -1.923 +OS3 C24 C17 C CSP 0 -8.073 -1.361 -1.976 +OS3 H1 H1 H H 0 7.666 0.593 -2.267 +OS3 H2 H2 H H 0 6.707 1.698 -2.693 +OS3 H3 H3 H H 0 5.882 -1.382 1.200 +OS3 H4 H4 H H 0 4.476 2.867 -2.204 +OS3 H5 H5 H H 0 2.395 3.293 -1.040 +OS3 H6 H6 H H 0 2.197 1.265 2.028 +OS3 H7 H7 H H 0 1.476 2.505 1.358 +OS3 H9 H9 H H 0 1.690 -1.057 0.344 +OS3 H10 H10 H H 0 1.207 -0.914 1.864 +OS3 H11 H11 H H 0 -0.512 -2.183 1.051 +OS3 H12 H12 H H 0 0.017 -2.308 -0.970 +OS3 H13 H13 H H 0 -0.504 1.128 2.280 +OS3 H14 H14 H H 0 -0.983 1.787 0.905 +OS3 H15 H15 H H 0 -1.961 -0.046 0.155 +OS3 H16 H16 H H 0 -1.900 -0.946 2.843 +OS3 H17 H17 H H 0 -2.935 0.124 2.300 +OS3 H18 H18 H H 0 -5.693 -1.440 0.910 +OS3 H19 H19 H H 0 -4.731 -0.202 0.688 +OS3 H20 H20 H H 0 -3.760 -1.471 -1.162 +OS3 H21 H21 H H 0 -4.980 -2.464 -1.012 +OS3 H22 H22 H H 0 -5.464 0.280 -1.605 +OS3 H23 H23 H H 0 -5.138 -0.740 -2.757 +OS3 H24 H24 H H 0 -8.991 -1.613 -2.019 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OS3 N6 N(C[6a]C[5a,6a]N[6a])(H)2 +OS3 C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|N<2>,2|C<3>,2|H<1>} +OS3 N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<3>} +OS3 C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|N<3>,2|C<3>} +OS3 N3 N[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]N[6a]H){1|C<4>,1|N<3>,2|C<3>} +OS3 C5 C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>} +OS3 C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(N[6a]C[6a]){1|N<2>,1|N<3>,3|H<1>} +OS3 N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|N<2>} +OS3 C8 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>} +OS3 C9 C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CN[5]HH){1|H<1>,2|C<3>} +OS3 C10 C(C[5a]C[5a,6a]C[5a])(N[5]C[5]2)(H)2 +OS3 N1A N[5](C[5]C[5]HH)2(CC[5a]HH){1|C<4>,1|O<2>,2|H<1>} +OS3 C2A C[5](C[5]C[5]HO)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>} +OS3 C3A C[5](C[5]C[5]CH)(C[5]N[5]HH)(OH)(H){1|C<4>,2|H<1>} +OS3 O3A O(C[5]C[5]2H)(H) +OS3 C1A C[5](C[5]C[5]CH)(N[5]C[5]C)(H)2{1|O<2>,3|H<1>} +OS3 C4A C[5](C[5]C[5]HO)(C[5]N[5]HH)(CHHS)(H){1|C<4>,2|H<1>} +OS3 C5A C(C[5]C[5]2H)(SC)(H)2 +OS3 S5A S(CC[5]HH)(CCHH) +OS3 C20 C(CCHH)(SC)(H)2 +OS3 C21 C(CCHH)(CHHS)(H)2 +OS3 C22 C(CCHH)(CC)(H)2 +OS3 C23 C(CCHH)(CH) +OS3 C24 C(CC)(H) +OS3 H1 H(NC[6a]H) +OS3 H2 H(NC[6a]H) +OS3 H3 H(C[6a]N[6a]2) +OS3 H4 H(N[5a]C[5a,6a]C[5a]) +OS3 H5 H(C[5a]C[5a]N[5a]) +OS3 H6 H(CC[5a]N[5]H) +OS3 H7 H(CC[5a]N[5]H) +OS3 H9 H(C[5]C[5]N[5]H) +OS3 H10 H(C[5]C[5]N[5]H) +OS3 H11 H(C[5]C[5]2O) +OS3 H12 H(OC[5]) +OS3 H13 H(C[5]C[5]N[5]H) +OS3 H14 H(C[5]C[5]N[5]H) +OS3 H15 H(C[5]C[5]2C) +OS3 H16 H(CC[5]HS) +OS3 H17 H(CC[5]HS) +OS3 H18 H(CCHS) +OS3 H19 H(CCHS) +OS3 H20 H(CCCH) +OS3 H21 H(CCCH) +OS3 H22 H(CCCH) +OS3 H23 H(CCCH) +OS3 H24 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OS3 C23 C24 TRIPLE n 1.180 0.0167 1.180 0.0167 -OS3 C22 C23 SINGLE n 1.485 0.0200 1.485 0.0200 -OS3 C21 C22 SINGLE n 1.526 0.0105 1.526 0.0105 -OS3 C20 C21 SINGLE n 1.513 0.0200 1.513 0.0200 -OS3 S5A C20 SINGLE n 1.810 0.0200 1.810 0.0200 -OS3 C5A S5A SINGLE n 1.810 0.0169 1.810 0.0169 -OS3 C4A C5A SINGLE n 1.517 0.0100 1.517 0.0100 -OS3 C3A C4A SINGLE n 1.537 0.0145 1.537 0.0145 -OS3 C1A C4A SINGLE n 1.528 0.0100 1.528 0.0100 -OS3 C3A O3A SINGLE n 1.420 0.0122 1.420 0.0122 -OS3 C2A C3A SINGLE n 1.512 0.0154 1.512 0.0154 -OS3 N1A C1A SINGLE n 1.472 0.0152 1.472 0.0152 -OS3 N1A C2A SINGLE n 1.472 0.0152 1.472 0.0152 -OS3 C10 N1A SINGLE n 1.465 0.0122 1.465 0.0122 -OS3 C2 N3 DOUBLE y 1.308 0.0200 1.308 0.0200 -OS3 N1 C2 SINGLE y 1.339 0.0100 1.339 0.0100 -OS3 N3 C4 SINGLE y 1.355 0.0100 1.355 0.0100 -OS3 C6 N1 DOUBLE y 1.346 0.0100 1.346 0.0100 -OS3 C4 C9 SINGLE y 1.383 0.0200 1.383 0.0200 -OS3 C5 C4 DOUBLE y 1.397 0.0100 1.397 0.0100 -OS3 C6 C5 SINGLE y 1.401 0.0167 1.401 0.0167 -OS3 N6 C6 SINGLE n 1.333 0.0135 1.333 0.0135 -OS3 C9 C10 SINGLE n 1.497 0.0100 1.497 0.0100 -OS3 C8 C9 DOUBLE y 1.366 0.0100 1.366 0.0100 -OS3 C5 N7 SINGLE y 1.373 0.0100 1.373 0.0100 -OS3 N7 C8 SINGLE y 1.368 0.0100 1.368 0.0100 -OS3 N6 H1 SINGLE n 1.016 0.0100 0.877 0.0200 -OS3 N6 H2 SINGLE n 1.016 0.0100 0.877 0.0200 -OS3 C2 H3 SINGLE n 1.082 0.0130 0.959 0.0200 -OS3 N7 H4 SINGLE n 1.016 0.0100 0.878 0.0200 -OS3 C8 H5 SINGLE n 1.082 0.0130 0.945 0.0191 -OS3 C10 H6 SINGLE n 1.089 0.0100 0.979 0.0148 -OS3 C10 H7 SINGLE n 1.089 0.0100 0.979 0.0148 -OS3 C2A H9 SINGLE n 1.089 0.0100 0.982 0.0109 -OS3 C2A H10 SINGLE n 1.089 0.0100 0.982 0.0109 -OS3 C3A H11 SINGLE n 1.089 0.0100 0.988 0.0200 -OS3 O3A H12 SINGLE n 0.970 0.0120 0.849 0.0200 -OS3 C1A H13 SINGLE n 1.089 0.0100 0.995 0.0200 -OS3 C1A H14 SINGLE n 1.089 0.0100 0.995 0.0200 -OS3 C4A H15 SINGLE n 1.089 0.0100 0.992 0.0133 -OS3 C5A H16 SINGLE n 1.089 0.0100 0.966 0.0200 -OS3 C5A H17 SINGLE n 1.089 0.0100 0.966 0.0200 -OS3 C20 H18 SINGLE n 1.089 0.0100 0.981 0.0122 -OS3 C20 H19 SINGLE n 1.089 0.0100 0.981 0.0122 -OS3 C21 H20 SINGLE n 1.089 0.0100 0.980 0.0146 -OS3 C21 H21 SINGLE n 1.089 0.0100 0.980 0.0146 -OS3 C22 H22 SINGLE n 1.089 0.0100 0.983 0.0183 -OS3 C22 H23 SINGLE n 1.089 0.0100 0.983 0.0183 -OS3 C24 H24 SINGLE n 1.048 0.0100 0.950 0.0200 +OS3 C23 C24 TRIPLE n 1.178 0.0132 1.178 0.0132 +OS3 C22 C23 SINGLE n 1.465 0.0110 1.465 0.0110 +OS3 C21 C22 SINGLE n 1.529 0.0100 1.529 0.0100 +OS3 C20 C21 SINGLE n 1.515 0.0200 1.515 0.0200 +OS3 S5A C20 SINGLE n 1.814 0.0200 1.814 0.0200 +OS3 C5A S5A SINGLE n 1.812 0.0137 1.812 0.0137 +OS3 C4A C5A SINGLE n 1.520 0.0100 1.520 0.0100 +OS3 C3A C4A SINGLE n 1.540 0.0166 1.540 0.0166 +OS3 C1A C4A SINGLE n 1.527 0.0100 1.527 0.0100 +OS3 C3A O3A SINGLE n 1.422 0.0129 1.422 0.0129 +OS3 C2A C3A SINGLE n 1.521 0.0119 1.521 0.0119 +OS3 N1A C1A SINGLE n 1.471 0.0129 1.471 0.0129 +OS3 N1A C2A SINGLE n 1.471 0.0129 1.471 0.0129 +OS3 C10 N1A SINGLE n 1.464 0.0124 1.464 0.0124 +OS3 C2 N3 DOUBLE y 1.311 0.0200 1.311 0.0200 +OS3 N1 C2 SINGLE y 1.339 0.0100 1.339 0.0100 +OS3 N3 C4 SINGLE y 1.380 0.0100 1.380 0.0100 +OS3 C6 N1 DOUBLE y 1.355 0.0110 1.355 0.0110 +OS3 C4 C9 SINGLE y 1.383 0.0200 1.383 0.0200 +OS3 C5 C4 DOUBLE y 1.375 0.0135 1.375 0.0135 +OS3 C6 C5 SINGLE y 1.412 0.0145 1.412 0.0145 +OS3 N6 C6 SINGLE n 1.333 0.0108 1.333 0.0108 +OS3 C9 C10 SINGLE n 1.492 0.0100 1.492 0.0100 +OS3 C8 C9 DOUBLE y 1.364 0.0100 1.364 0.0100 +OS3 C5 N7 SINGLE y 1.373 0.0100 1.373 0.0100 +OS3 N7 C8 SINGLE y 1.369 0.0100 1.369 0.0100 +OS3 N6 H1 SINGLE n 1.013 0.0120 0.880 0.0200 +OS3 N6 H2 SINGLE n 1.013 0.0120 0.880 0.0200 +OS3 C2 H3 SINGLE n 1.085 0.0150 0.958 0.0200 +OS3 N7 H4 SINGLE n 1.013 0.0120 0.875 0.0200 +OS3 C8 H5 SINGLE n 1.085 0.0150 0.944 0.0195 +OS3 C10 H6 SINGLE n 1.092 0.0100 0.979 0.0184 +OS3 C10 H7 SINGLE n 1.092 0.0100 0.979 0.0184 +OS3 C2A H9 SINGLE n 1.092 0.0100 0.981 0.0181 +OS3 C2A H10 SINGLE n 1.092 0.0100 0.981 0.0181 +OS3 C3A H11 SINGLE n 1.092 0.0100 0.990 0.0165 +OS3 O3A H12 SINGLE n 0.972 0.0180 0.839 0.0200 +OS3 C1A H13 SINGLE n 1.092 0.0100 0.981 0.0181 +OS3 C1A H14 SINGLE n 1.092 0.0100 0.981 0.0181 +OS3 C4A H15 SINGLE n 1.092 0.0100 0.996 0.0126 +OS3 C5A H16 SINGLE n 1.092 0.0100 0.981 0.0174 +OS3 C5A H17 SINGLE n 1.092 0.0100 0.981 0.0174 +OS3 C20 H18 SINGLE n 1.092 0.0100 0.978 0.0200 +OS3 C20 H19 SINGLE n 1.092 0.0100 0.978 0.0200 +OS3 C21 H20 SINGLE n 1.092 0.0100 0.982 0.0149 +OS3 C21 H21 SINGLE n 1.092 0.0100 0.982 0.0149 +OS3 C22 H22 SINGLE n 1.092 0.0100 0.979 0.0200 +OS3 C22 H23 SINGLE n 1.092 0.0100 0.979 0.0200 +OS3 C24 H24 SINGLE n 1.044 0.0220 0.953 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -134,93 +187,94 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OS3 C6 N6 H1 119.723 1.50 -OS3 C6 N6 H2 119.723 1.50 -OS3 H1 N6 H2 120.554 1.88 -OS3 N1 C6 C5 118.493 1.50 -OS3 N1 C6 N6 118.461 1.50 -OS3 C5 C6 N6 123.047 1.50 -OS3 C2 N1 C6 118.698 1.50 -OS3 N3 C2 N1 126.963 1.50 -OS3 N3 C2 H3 116.699 1.50 -OS3 N1 C2 H3 116.337 1.50 -OS3 C2 N3 C4 115.359 1.50 -OS3 C4 C5 C6 117.968 1.50 -OS3 C4 C5 N7 106.618 1.50 -OS3 C6 C5 N7 135.414 1.50 -OS3 N3 C4 C9 130.055 1.77 -OS3 N3 C4 C5 122.519 1.50 -OS3 C9 C4 C5 107.426 1.70 -OS3 C5 N7 C8 108.672 1.50 -OS3 C5 N7 H4 126.013 1.93 -OS3 C8 N7 H4 125.315 1.77 -OS3 C9 C8 N7 109.709 1.50 -OS3 C9 C8 H5 125.425 1.50 -OS3 N7 C8 H5 124.866 1.50 -OS3 C4 C9 C10 125.133 2.48 -OS3 C4 C9 C8 107.575 1.50 -OS3 C10 C9 C8 127.292 2.55 -OS3 N1A C10 C9 109.471 3.00 -OS3 N1A C10 H6 109.029 1.50 -OS3 N1A C10 H7 109.029 1.50 -OS3 C9 C10 H6 108.919 1.50 -OS3 C9 C10 H7 108.919 1.50 -OS3 H6 C10 H7 107.768 1.50 -OS3 C1A N1A C2A 103.876 1.50 -OS3 C1A N1A C10 113.639 2.17 -OS3 C2A N1A C10 113.639 2.17 -OS3 C3A C2A N1A 103.268 1.50 -OS3 C3A C2A H9 111.050 1.50 -OS3 C3A C2A H10 111.050 1.50 -OS3 N1A C2A H9 110.819 1.50 -OS3 N1A C2A H10 110.819 1.50 -OS3 H9 C2A H10 108.952 1.50 -OS3 C4A C3A O3A 112.380 2.80 -OS3 C4A C3A C2A 104.443 2.26 -OS3 C4A C3A H11 110.816 1.58 -OS3 O3A C3A C2A 110.916 2.22 -OS3 O3A C3A H11 110.259 1.63 -OS3 C2A C3A H11 110.749 1.50 -OS3 C3A O3A H12 109.104 3.00 -OS3 C4A C1A N1A 103.895 1.50 -OS3 C4A C1A H13 110.966 1.50 -OS3 C4A C1A H14 110.966 1.50 -OS3 N1A C1A H13 110.819 1.50 -OS3 N1A C1A H14 110.819 1.50 -OS3 H13 C1A H14 108.517 1.50 -OS3 C5A C4A C3A 113.709 1.89 -OS3 C5A C4A C1A 113.745 2.48 -OS3 C5A C4A H15 108.530 1.50 -OS3 C3A C4A C1A 102.159 1.62 -OS3 C3A C4A H15 107.749 1.50 -OS3 C1A C4A H15 108.836 1.50 -OS3 S5A C5A C4A 113.180 3.00 -OS3 S5A C5A H16 108.574 1.50 -OS3 S5A C5A H17 108.574 1.50 -OS3 C4A C5A H16 109.418 1.50 -OS3 C4A C5A H17 109.418 1.50 -OS3 H16 C5A H17 108.127 1.50 -OS3 C20 S5A C5A 102.171 1.96 -OS3 C21 C20 S5A 113.263 2.33 -OS3 C21 C20 H18 109.210 1.50 -OS3 C21 C20 H19 109.210 1.50 -OS3 S5A C20 H18 108.654 1.50 -OS3 S5A C20 H19 108.654 1.50 -OS3 H18 C20 H19 107.939 1.50 -OS3 C22 C21 C20 113.223 2.16 -OS3 C22 C21 H20 108.914 1.50 -OS3 C22 C21 H21 108.914 1.50 -OS3 C20 C21 H20 108.903 1.50 -OS3 C20 C21 H21 108.903 1.50 -OS3 H20 C21 H21 107.852 1.50 -OS3 C23 C22 C21 112.608 2.15 -OS3 C23 C22 H22 108.843 1.50 -OS3 C23 C22 H23 108.843 1.50 -OS3 C21 C22 H22 109.163 1.50 -OS3 C21 C22 H23 109.163 1.50 -OS3 H22 C22 H23 107.879 1.85 -OS3 C24 C23 C22 177.570 1.50 -OS3 C23 C24 H24 179.884 1.50 +OS3 C6 N6 H1 119.818 3.00 +OS3 C6 N6 H2 119.818 3.00 +OS3 H1 N6 H2 120.363 3.00 +OS3 N1 C6 C5 117.972 1.50 +OS3 N1 C6 N6 118.169 1.50 +OS3 C5 C6 N6 123.858 1.50 +OS3 C2 N1 C6 118.381 1.50 +OS3 N3 C2 N1 128.936 1.50 +OS3 N3 C2 H3 115.607 1.50 +OS3 N1 C2 H3 115.457 1.50 +OS3 C2 N3 C4 115.085 1.50 +OS3 C4 C5 C6 117.685 1.75 +OS3 C4 C5 N7 107.525 1.50 +OS3 C6 C5 N7 134.790 2.23 +OS3 N3 C4 C9 130.729 3.00 +OS3 N3 C4 C5 121.941 1.50 +OS3 C9 C4 C5 107.330 3.00 +OS3 C5 N7 C8 108.361 1.50 +OS3 C5 N7 H4 126.105 3.00 +OS3 C8 N7 H4 125.534 3.00 +OS3 C9 C8 N7 109.340 1.50 +OS3 C9 C8 H5 125.680 2.18 +OS3 N7 C8 H5 124.980 1.81 +OS3 C4 C9 C10 125.212 3.00 +OS3 C4 C9 C8 107.444 3.00 +OS3 C10 C9 C8 127.344 3.00 +OS3 N1A C10 C9 109.624 3.00 +OS3 N1A C10 H6 109.510 1.50 +OS3 N1A C10 H7 109.510 1.50 +OS3 C9 C10 H6 108.891 1.50 +OS3 C9 C10 H7 108.891 1.50 +OS3 H6 C10 H7 107.858 1.50 +OS3 C1A N1A C2A 104.763 3.00 +OS3 C1A N1A C10 113.020 1.50 +OS3 C2A N1A C10 113.020 1.50 +OS3 C3A C2A N1A 103.083 1.50 +OS3 C3A C2A H9 111.119 1.50 +OS3 C3A C2A H10 111.119 1.50 +OS3 N1A C2A H9 110.849 1.50 +OS3 N1A C2A H10 110.849 1.50 +OS3 H9 C2A H10 109.139 1.50 +OS3 C4A C3A O3A 111.400 3.00 +OS3 C4A C3A C2A 103.528 1.50 +OS3 C4A C3A H11 111.163 1.50 +OS3 O3A C3A C2A 110.610 3.00 +OS3 O3A C3A H11 110.488 3.00 +OS3 C2A C3A H11 111.123 1.68 +OS3 C3A O3A H12 104.507 3.00 +OS3 C4A C1A N1A 103.755 1.50 +OS3 C4A C1A H13 110.917 3.00 +OS3 C4A C1A H14 110.917 3.00 +OS3 N1A C1A H13 110.849 1.50 +OS3 N1A C1A H14 110.849 1.50 +OS3 H13 C1A H14 109.720 3.00 +OS3 C5A C4A C3A 113.157 2.29 +OS3 C5A C4A C1A 112.561 3.00 +OS3 C5A C4A H15 105.900 3.00 +OS3 C3A C4A C1A 102.207 3.00 +OS3 C3A C4A H15 107.601 2.30 +OS3 C1A C4A H15 108.882 1.97 +OS3 S5A C5A C4A 112.870 3.00 +OS3 S5A C5A H16 108.541 1.50 +OS3 S5A C5A H17 108.541 1.50 +OS3 C4A C5A H16 109.418 1.50 +OS3 C4A C5A H17 109.418 1.50 +OS3 H16 C5A H17 108.091 1.59 +OS3 C20 S5A C5A 102.085 3.00 +OS3 C21 C20 S5A 113.261 3.00 +OS3 C21 C20 H18 109.300 1.50 +OS3 C21 C20 H19 109.300 1.50 +OS3 S5A C20 H18 108.658 1.55 +OS3 S5A C20 H19 108.658 1.55 +OS3 H18 C20 H19 107.881 1.50 +OS3 C22 C21 C20 113.693 3.00 +OS3 C22 C21 H20 109.052 1.50 +OS3 C22 C21 H21 109.052 1.50 +OS3 C20 C21 H20 108.888 1.50 +OS3 C20 C21 H21 108.888 1.50 +OS3 H20 C21 H21 107.766 1.50 +OS3 C23 C22 C21 112.471 3.00 +OS3 C23 C22 H22 108.996 1.50 +OS3 C23 C22 H23 108.996 1.50 +OS3 C21 C22 H22 109.168 2.68 +OS3 C21 C22 H23 109.168 2.68 +OS3 H22 C22 H23 107.484 3.00 +OS3 C24 C23 C22 180.000 3.00 +OS3 C23 C24 H24 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -231,32 +285,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -OS3 sp2_sp2_3 N1 C6 N6 H1 0.000 5.0 2 -OS3 sp3_sp3_79 C9 C10 N1A C1A 180.000 10.0 3 -OS3 sp3_sp3_74 C3A C2A N1A C10 -60.000 10.0 3 -OS3 sp3_sp3_2 C4A C1A N1A C10 180.000 10.0 3 -OS3 sp3_sp3_26 N1A C2A C3A O3A 60.000 10.0 3 -OS3 sp3_sp3_70 C4A C3A O3A H12 180.000 10.0 3 -OS3 sp3_sp3_20 O3A C3A C4A C5A 60.000 10.0 3 -OS3 sp3_sp3_8 N1A C1A C4A C5A 60.000 10.0 3 -OS3 sp3_sp3_61 C3A C4A C5A S5A 180.000 10.0 3 -OS3 sp3_sp3_58 C4A C5A S5A C20 180.000 10.0 3 -OS3 sp3_sp3_55 C21 C20 S5A C5A 180.000 10.0 3 -OS3 sp3_sp3_46 S5A C20 C21 C22 180.000 10.0 3 -OS3 const_sp2_sp2_2 N6 C6 N1 C2 180.000 5.0 2 -OS3 const_26 C4 C5 C6 N6 180.000 10.0 2 -OS3 sp3_sp3_37 C20 C21 C22 C23 180.000 10.0 3 -OS3 sp3_sp3_34 C24 C23 C22 C21 180.000 10.0 3 -OS3 other_tor_1 C22 C23 C24 H24 180.000 10.0 1 -OS3 const_sp2_sp2_3 N3 C2 N1 C6 0.000 5.0 2 -OS3 const_sp2_sp2_5 N1 C2 N3 C4 0.000 5.0 2 -OS3 const_sp2_sp2_8 C9 C4 N3 C2 180.000 5.0 2 -OS3 const_sp2_sp2_9 N3 C4 C5 C6 0.000 5.0 2 -OS3 const_29 C4 C5 N7 C8 0.000 10.0 2 -OS3 const_16 N3 C4 C9 C10 0.000 10.0 2 -OS3 const_21 C9 C8 N7 C5 0.000 10.0 2 -OS3 const_18 N7 C8 C9 C10 180.000 10.0 2 -OS3 sp2_sp3_2 C4 C9 C10 N1A -90.000 10.0 6 +OS3 sp2_sp2_1 N1 C6 N6 H1 0.000 5.0 2 +OS3 sp3_sp3_1 C9 C10 N1A C1A -60.000 10.0 3 +OS3 sp3_sp3_2 C3A C2A N1A C10 -60.000 10.0 3 +OS3 sp3_sp3_3 C4A C1A N1A C10 180.000 10.0 3 +OS3 sp3_sp3_4 N1A C2A C3A O3A 60.000 10.0 3 +OS3 sp3_sp3_5 C4A C3A O3A H12 180.000 10.0 3 +OS3 sp3_sp3_6 O3A C3A C4A C5A 60.000 10.0 3 +OS3 sp3_sp3_7 N1A C1A C4A C5A 60.000 10.0 3 +OS3 sp3_sp3_8 C3A C4A C5A S5A 180.000 10.0 3 +OS3 sp3_sp3_9 C4A C5A S5A C20 180.000 10.0 3 +OS3 sp3_sp3_10 C21 C20 S5A C5A 180.000 10.0 3 +OS3 sp3_sp3_11 S5A C20 C21 C22 180.000 10.0 3 +OS3 const_0 N6 C6 N1 C2 180.000 0.0 1 +OS3 const_1 C4 C5 C6 N6 180.000 0.0 1 +OS3 sp3_sp3_12 C20 C21 C22 C23 180.000 10.0 3 +OS3 const_2 N3 C2 N1 C6 0.000 0.0 1 +OS3 const_3 N1 C2 N3 C4 0.000 0.0 1 +OS3 const_4 C9 C4 N3 C2 180.000 0.0 1 +OS3 const_5 N3 C4 C5 C6 0.000 0.0 1 +OS3 const_6 C4 C5 N7 C8 0.000 0.0 1 +OS3 const_7 N3 C4 C9 C10 0.000 0.0 1 +OS3 const_8 C9 C8 N7 C5 0.000 0.0 1 +OS3 const_9 N7 C8 C9 C10 180.000 0.0 1 +OS3 sp2_sp3_1 C4 C9 C10 N1A -90.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -265,51 +318,82 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -OS3 chir_1 N1A C2A C10 C1A positive -OS3 chir_2 C3A O3A C2A C4A negative -OS3 chir_3 C4A C5A C3A C1A positive +OS3 chir_1 C3A O3A C2A C4A negative +OS3 chir_2 C4A C5A C3A C1A positive +OS3 chir_3 N1A C2A C10 C1A both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -OS3 plan-1 C10 0.020 -OS3 plan-1 C2 0.020 -OS3 plan-1 C4 0.020 -OS3 plan-1 C5 0.020 -OS3 plan-1 C6 0.020 -OS3 plan-1 C8 0.020 -OS3 plan-1 C9 0.020 -OS3 plan-1 H3 0.020 -OS3 plan-1 H4 0.020 -OS3 plan-1 H5 0.020 -OS3 plan-1 N1 0.020 -OS3 plan-1 N3 0.020 -OS3 plan-1 N6 0.020 -OS3 plan-1 N7 0.020 -OS3 plan-2 C6 0.020 -OS3 plan-2 H1 0.020 -OS3 plan-2 H2 0.020 -OS3 plan-2 N6 0.020 +OS3 plan-1 C2 0.020 +OS3 plan-1 C4 0.020 +OS3 plan-1 C5 0.020 +OS3 plan-1 C6 0.020 +OS3 plan-1 C9 0.020 +OS3 plan-1 H3 0.020 +OS3 plan-1 N1 0.020 +OS3 plan-1 N3 0.020 +OS3 plan-1 N6 0.020 +OS3 plan-1 N7 0.020 +OS3 plan-2 C10 0.020 +OS3 plan-2 C4 0.020 +OS3 plan-2 C5 0.020 +OS3 plan-2 C6 0.020 +OS3 plan-2 C8 0.020 +OS3 plan-2 C9 0.020 +OS3 plan-2 H4 0.020 +OS3 plan-2 H5 0.020 +OS3 plan-2 N3 0.020 +OS3 plan-2 N7 0.020 +OS3 plan-3 C6 0.020 +OS3 plan-3 H1 0.020 +OS3 plan-3 H2 0.020 +OS3 plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +OS3 ring-1 N1A NO +OS3 ring-1 C2A NO +OS3 ring-1 C3A NO +OS3 ring-1 C1A NO +OS3 ring-1 C4A NO +OS3 ring-2 C6 YES +OS3 ring-2 N1 YES +OS3 ring-2 C2 YES +OS3 ring-2 N3 YES +OS3 ring-2 C5 YES +OS3 ring-2 C4 YES +OS3 ring-3 C5 YES +OS3 ring-3 C4 YES +OS3 ring-3 N7 YES +OS3 ring-3 C8 YES +OS3 ring-3 C9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -OS3 SMILES ACDLabs 12.01 Nc1c2ncc(c2ncn1)CN3CC(O)C(C3)CSCCCC#C -OS3 InChI InChI 1.03 InChI=1S/C17H23N5OS/c1-2-3-4-5-24-10-13-8-22(9-14(13)23)7-12-6-19-16-15(12)20-11-21-17(16)18/h1,6,11,13-14,19,23H,3-5,7-10H2,(H2,18,20,21)/t13-,14+/m1/s1 -OS3 InChIKey InChI 1.03 QRFSYYUFBJRRLL-KGLIPLIRSA-N -OS3 SMILES_CANONICAL CACTVS 3.385 Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSCCCC#C)C3)c[nH]c12 -OS3 SMILES CACTVS 3.385 Nc1ncnc2c(CN3C[CH](O)[CH](CSCCCC#C)C3)c[nH]c12 -OS3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C#CCCCSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c2ncnc3N -OS3 SMILES "OpenEye OEToolkits" 2.0.6 C#CCCCSCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N +OS3 SMILES ACDLabs 12.01 "Nc1c2ncc(c2ncn1)CN3CC(O)C(C3)CSCCCC#C" +OS3 InChI InChI 1.03 "InChI=1S/C17H23N5OS/c1-2-3-4-5-24-10-13-8-22(9-14(13)23)7-12-6-19-16-15(12)20-11-21-17(16)18/h1,6,11,13-14,19,23H,3-5,7-10H2,(H2,18,20,21)/t13-,14+/m1/s1" +OS3 InChIKey InChI 1.03 QRFSYYUFBJRRLL-KGLIPLIRSA-N +OS3 SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSCCCC#C)C3)c[nH]c12" +OS3 SMILES CACTVS 3.385 "Nc1ncnc2c(CN3C[CH](O)[CH](CSCCCC#C)C3)c[nH]c12" +OS3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C#CCCCSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c2ncnc3N" +OS3 SMILES "OpenEye OEToolkits" 2.0.6 "C#CCCCSCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -OS3 acedrg 243 "dictionary generator" -OS3 acedrg_database 11 "data source" -OS3 rdkit 2017.03.2 "Chemoinformatics tool" -OS3 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OS3 acedrg 326 "dictionary generator" +OS3 acedrg_database 12 "data source" +OS3 rdkit 2023.03.3 "Chemoinformatics tool" +OS3 servalcat 0.4.120 'optimization tool' diff --git a/o/OUM.cif b/o/OUM.cif index dcf9ce082..409260402 100644 --- a/o/OUM.cif +++ b/o/OUM.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,136 +7,195 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -OUM OUM 4-{[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl}benzonitrile NON-POLYMER 52 30 . -# +OUM OUM "4-{[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl}benzonitrile" NON-POLYMER 52 30 . + data_comp_OUM -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OUM C10 C CR66 0 117.592 244.177 359.642 -OUM C22 C CR16 0 120.094 247.251 356.901 -OUM C24 C CR6 0 122.473 247.227 356.557 -OUM C23 C CR16 0 121.211 247.670 356.184 -OUM C25 C CR6 0 122.632 246.360 357.648 -OUM C02 C CR6 0 116.299 242.407 360.430 -OUM C03 C CR16 0 115.391 243.309 361.061 -OUM C04 C CR6 0 115.590 244.661 360.978 -OUM C05 C CR66 0 116.728 245.145 360.247 -OUM C06 C CR16 0 117.055 246.519 360.082 -OUM C07 C CR16 0 118.157 246.896 359.369 -OUM C08 C CR6 0 119.021 245.936 358.765 -OUM C09 C CR16 0 118.727 244.597 358.910 -OUM C11 C CH3 0 114.624 245.601 361.649 -OUM C21 C CR6 0 120.214 246.387 357.996 -OUM C26 C CR16 0 121.498 245.956 358.347 -OUM C27 C CH2 0 124.001 245.876 358.054 -OUM C30 C CH2 0 123.934 249.007 355.826 -OUM C31 C CR6 0 125.327 249.173 355.289 -OUM C32 C CR16 0 126.385 249.444 356.141 -OUM C33 C CR16 0 127.663 249.597 355.660 -OUM C34 C CR6 0 127.908 249.481 354.298 -OUM C35 C CR16 0 126.859 249.209 353.429 -OUM C36 C CR16 0 125.576 249.058 353.931 -OUM C37 C CSP 0 129.246 249.641 353.788 -OUM N01 N NRD6 0 117.360 242.820 359.746 -OUM N02 N NH2 0 116.095 241.074 360.515 -OUM N28 N NT2 0 124.872 246.957 358.528 -OUM N38 N NSP 0 130.328 249.751 353.418 -OUM O29 O O2 0 123.612 247.611 355.881 -OUM H1 H H 0 119.239 247.558 356.642 -OUM H2 H H 0 121.111 248.253 355.450 -OUM H3 H H 0 114.647 242.981 361.539 -OUM H4 H H 0 116.507 247.181 360.466 -OUM H5 H H 0 118.354 247.822 359.273 -OUM H6 H H 0 119.295 243.945 358.513 -OUM H7 H H 0 113.837 245.114 361.951 -OUM H8 H H 0 114.349 246.292 361.022 -OUM H9 H H 0 115.053 246.019 362.416 -OUM H10 H H 0 121.597 245.373 359.083 -OUM H11 H H 0 124.434 245.442 357.283 -OUM H12 H H 0 123.915 245.207 358.772 -OUM H13 H H 0 123.297 249.469 355.244 -OUM H14 H H 0 123.873 249.398 356.721 -OUM H15 H H 0 126.227 249.525 357.067 -OUM H16 H H 0 128.367 249.781 356.256 -OUM H17 H H 0 127.014 249.128 352.504 -OUM H18 H H 0 124.864 248.873 353.341 -OUM H19 H H 0 116.757 240.544 360.741 -OUM H20 H H 0 115.302 240.741 360.345 -OUM H21 H H 0 125.740 246.546 358.631 -OUM H22 H H 0 124.549 247.164 359.413 +OUM C10 C1 C CR66 0 117.750 244.109 359.905 +OUM C22 C2 C CR16 0 120.163 247.686 357.446 +OUM C24 C3 C CR6 0 122.480 247.521 356.828 +OUM C23 C4 C CR16 0 121.267 248.195 356.782 +OUM C25 C5 C CR6 0 122.582 246.322 357.538 +OUM C02 C6 C CR6 0 116.658 242.270 360.817 +OUM C03 C7 C CR16 0 115.601 243.089 361.271 +OUM C04 C8 C CR6 0 115.613 244.425 361.047 +OUM C05 C9 C CR66 0 116.722 244.992 360.334 +OUM C06 C10 C CR16 0 116.876 246.365 360.025 +OUM C07 C11 C CR16 0 117.968 246.816 359.345 +OUM C08 C12 C CR6 0 119.000 245.936 358.881 +OUM C09 C13 C CR16 0 118.870 244.603 359.204 +OUM C11 C14 C CH3 0 114.464 245.269 361.544 +OUM C21 C15 C CR6 0 120.200 246.476 358.149 +OUM C26 C16 C CR16 0 121.452 245.834 358.195 +OUM C27 C17 C CH2 0 123.891 245.567 357.608 +OUM C30 C18 C CH2 0 123.798 249.125 355.454 +OUM C31 C19 C CR6 0 125.204 249.266 354.944 +OUM C32 C20 C CR16 0 126.135 250.023 355.635 +OUM C33 C21 C CR16 0 127.420 250.161 355.173 +OUM C34 C22 C CR6 0 127.799 249.538 353.995 +OUM C35 C23 C CR16 0 126.881 248.778 353.289 +OUM C36 C24 C CR16 0 125.591 248.648 353.766 +OUM C37 C25 C CSP 0 129.146 249.679 353.506 +OUM N01 N1 N N20 0 117.698 242.757 360.155 +OUM N02 N2 N NH2 0 116.626 240.937 361.053 +OUM N28 N3 N N32 0 124.895 246.155 358.469 +OUM N38 N4 N NSP 0 130.215 249.791 353.118 +OUM O29 O1 O O 0 123.670 247.911 356.227 +OUM H1 H1 H H 0 119.352 248.161 357.380 +OUM H2 H2 H H 0 121.185 249.003 356.304 +OUM H3 H3 H H 0 114.876 242.710 361.737 +OUM H4 H4 H H 0 116.229 246.979 360.288 +OUM H5 H5 H H 0 118.027 247.740 359.161 +OUM H6 H6 H H 0 119.532 243.985 358.919 +OUM H7 H7 H H 0 113.747 244.706 361.881 +OUM H8 H8 H H 0 114.115 245.810 360.819 +OUM H9 H9 H H 0 114.770 245.852 362.256 +OUM H10 H10 H H 0 121.533 245.026 358.670 +OUM H11 H11 H H 0 124.268 245.491 356.707 +OUM H12 H12 H H 0 123.722 244.655 357.923 +OUM H13 H13 H H 0 123.173 249.100 354.699 +OUM H14 H14 H H 0 123.568 249.896 356.014 +OUM H15 H15 H H 0 125.882 250.451 356.438 +OUM H16 H16 H H 0 128.041 250.680 355.659 +OUM H17 H17 H H 0 127.132 248.351 352.486 +OUM H18 H18 H H 0 124.966 248.131 353.284 +OUM H19 H19 H H 0 117.282 240.428 360.771 +OUM H20 H20 H H 0 115.956 240.574 361.488 +OUM H21 H21 H H 0 125.633 245.637 358.460 +OUM H22 H22 H H 0 124.579 246.186 359.314 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OUM C10 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,1|H<1>,1|N<3>,3|C<3>} +OUM C22 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +OUM C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +OUM C23 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<4>,2|C<3>} +OUM C25 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHHN){1|H<1>,2|C<3>} +OUM C02 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(NHH){1|C<4>,2|C<3>} +OUM C03 C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]N)(H){2|C<3>} +OUM C04 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CH3){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +OUM C05 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>} +OUM C06 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,3|C<3>} +OUM C07 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(H){1|H<1>,4|C<3>} +OUM C08 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,3|C<3>,3|H<1>} +OUM C09 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(H){1|H<1>,5|C<3>} +OUM C11 C(C[6a]C[6a,6a]C[6a])(H)3 +OUM C21 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,3|H<1>} +OUM C26 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){1|H<1>,1|O<2>,3|C<3>} +OUM C27 C(C[6a]C[6a]2)(NHH)(H)2 +OUM C30 C(C[6a]C[6a]2)(OC[6a])(H)2 +OUM C31 C[6a](C[6a]C[6a]H)2(CHHO){1|C<3>,2|H<1>} +OUM C32 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +OUM C33 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +OUM C34 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +OUM C35 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +OUM C36 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +OUM C37 C(C[6a]C[6a]2)(N) +OUM N01 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N){2|H<1>,3|C<3>} +OUM N02 N(C[6a]C[6a]N[6a])(H)2 +OUM N28 N(CC[6a]HH)(H)2 +OUM N38 N(CC[6a]) +OUM O29 O(C[6a]C[6a]2)(CC[6a]HH) +OUM H1 H(C[6a]C[6a]2) +OUM H2 H(C[6a]C[6a]2) +OUM H3 H(C[6a]C[6a]2) +OUM H4 H(C[6a]C[6a,6a]C[6a]) +OUM H5 H(C[6a]C[6a]2) +OUM H6 H(C[6a]C[6a,6a]C[6a]) +OUM H7 H(CC[6a]HH) +OUM H8 H(CC[6a]HH) +OUM H9 H(CC[6a]HH) +OUM H10 H(C[6a]C[6a]2) +OUM H11 H(CC[6a]HN) +OUM H12 H(CC[6a]HN) +OUM H13 H(CC[6a]HO) +OUM H14 H(CC[6a]HO) +OUM H15 H(C[6a]C[6a]2) +OUM H16 H(C[6a]C[6a]2) +OUM H17 H(C[6a]C[6a]2) +OUM H18 H(C[6a]C[6a]2) +OUM H19 H(NC[6a]H) +OUM H20 H(NC[6a]H) +OUM H21 H(NCH) +OUM H22 H(NCH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OUM C35 C36 DOUBLE y 1.383 0.0100 1.383 0.0100 -OUM C34 C35 SINGLE y 1.386 0.0100 1.386 0.0100 -OUM C31 C36 SINGLE y 1.381 0.0100 1.381 0.0100 -OUM C37 N38 TRIPLE n 1.149 0.0200 1.149 0.0200 -OUM C34 C37 SINGLE n 1.441 0.0112 1.441 0.0112 -OUM C33 C34 DOUBLE y 1.386 0.0100 1.386 0.0100 -OUM C30 C31 SINGLE n 1.502 0.0100 1.502 0.0100 -OUM C31 C32 DOUBLE y 1.381 0.0100 1.381 0.0100 -OUM C30 O29 SINGLE n 1.432 0.0146 1.432 0.0146 -OUM C32 C33 SINGLE y 1.369 0.0100 1.369 0.0100 -OUM C24 O29 SINGLE n 1.378 0.0100 1.378 0.0100 -OUM C24 C23 SINGLE y 1.385 0.0100 1.385 0.0100 -OUM C22 C23 DOUBLE y 1.390 0.0100 1.390 0.0100 -OUM C24 C25 DOUBLE y 1.396 0.0100 1.396 0.0100 -OUM C22 C21 SINGLE y 1.398 0.0100 1.398 0.0100 -OUM C25 C27 SINGLE n 1.506 0.0100 1.506 0.0100 -OUM C25 C26 SINGLE y 1.384 0.0109 1.384 0.0109 -OUM C21 C26 DOUBLE y 1.395 0.0100 1.395 0.0100 -OUM C08 C21 SINGLE n 1.489 0.0100 1.489 0.0100 -OUM C27 N28 SINGLE n 1.467 0.0144 1.467 0.0144 -OUM C08 C09 SINGLE y 1.375 0.0100 1.375 0.0100 -OUM C10 C09 DOUBLE y 1.410 0.0100 1.410 0.0100 -OUM C07 C08 DOUBLE y 1.422 0.0125 1.422 0.0125 -OUM C10 N01 SINGLE y 1.375 0.0112 1.375 0.0112 -OUM C02 N01 DOUBLE y 1.325 0.0100 1.325 0.0100 -OUM C10 C05 SINGLE y 1.424 0.0100 1.424 0.0100 -OUM C02 N02 SINGLE n 1.351 0.0187 1.351 0.0187 -OUM C06 C07 SINGLE y 1.363 0.0100 1.363 0.0100 -OUM C02 C03 SINGLE y 1.424 0.0118 1.424 0.0118 -OUM C05 C06 DOUBLE y 1.417 0.0100 1.417 0.0100 -OUM C04 C05 SINGLE y 1.430 0.0100 1.430 0.0100 -OUM C03 C04 DOUBLE y 1.357 0.0169 1.357 0.0169 -OUM C04 C11 SINGLE n 1.502 0.0139 1.502 0.0139 -OUM C22 H1 SINGLE n 1.082 0.0130 0.945 0.0186 -OUM C23 H2 SINGLE n 1.082 0.0130 0.943 0.0200 -OUM C03 H3 SINGLE n 1.082 0.0130 0.943 0.0168 -OUM C06 H4 SINGLE n 1.082 0.0130 0.943 0.0175 -OUM C07 H5 SINGLE n 1.082 0.0130 0.951 0.0150 -OUM C09 H6 SINGLE n 1.082 0.0130 0.951 0.0101 -OUM C11 H7 SINGLE n 1.089 0.0100 0.973 0.0200 -OUM C11 H8 SINGLE n 1.089 0.0100 0.973 0.0200 -OUM C11 H9 SINGLE n 1.089 0.0100 0.973 0.0200 -OUM C26 H10 SINGLE n 1.082 0.0130 0.944 0.0200 -OUM C27 H11 SINGLE n 1.089 0.0100 0.985 0.0198 -OUM C27 H12 SINGLE n 1.089 0.0100 0.985 0.0198 -OUM C30 H13 SINGLE n 1.089 0.0100 0.978 0.0133 -OUM C30 H14 SINGLE n 1.089 0.0100 0.978 0.0133 -OUM C32 H15 SINGLE n 1.082 0.0130 0.943 0.0173 -OUM C33 H16 SINGLE n 1.082 0.0130 0.941 0.0168 -OUM C35 H17 SINGLE n 1.082 0.0130 0.941 0.0168 -OUM C36 H18 SINGLE n 1.082 0.0130 0.943 0.0173 -OUM N02 H19 SINGLE n 1.016 0.0100 0.877 0.0200 -OUM N02 H20 SINGLE n 1.016 0.0100 0.877 0.0200 -OUM N28 H21 SINGLE n 1.036 0.0160 0.965 0.0200 -OUM N28 H22 SINGLE n 1.036 0.0160 0.965 0.0200 +OUM C35 C36 DOUBLE y 1.382 0.0100 1.382 0.0100 +OUM C34 C35 SINGLE y 1.386 0.0113 1.386 0.0113 +OUM C31 C36 SINGLE y 1.384 0.0100 1.384 0.0100 +OUM C37 N38 TRIPLE n 1.143 0.0104 1.143 0.0104 +OUM C34 C37 SINGLE n 1.440 0.0107 1.440 0.0107 +OUM C33 C34 DOUBLE y 1.386 0.0113 1.386 0.0113 +OUM C30 C31 SINGLE n 1.501 0.0100 1.501 0.0100 +OUM C31 C32 DOUBLE y 1.384 0.0100 1.384 0.0100 +OUM C30 O29 SINGLE n 1.434 0.0150 1.434 0.0150 +OUM C32 C33 SINGLE y 1.372 0.0100 1.372 0.0100 +OUM C24 O29 SINGLE n 1.380 0.0100 1.380 0.0100 +OUM C24 C23 SINGLE y 1.385 0.0100 1.385 0.0100 +OUM C22 C23 DOUBLE y 1.387 0.0100 1.387 0.0100 +OUM C24 C25 DOUBLE y 1.395 0.0100 1.395 0.0100 +OUM C22 C21 SINGLE y 1.395 0.0100 1.395 0.0100 +OUM C25 C27 SINGLE n 1.508 0.0114 1.508 0.0114 +OUM C25 C26 SINGLE y 1.392 0.0100 1.392 0.0100 +OUM C21 C26 DOUBLE y 1.400 0.0100 1.400 0.0100 +OUM C08 C21 SINGLE n 1.487 0.0100 1.487 0.0100 +OUM C27 N28 SINGLE n 1.448 0.0200 1.448 0.0200 +OUM C08 C09 SINGLE y 1.371 0.0100 1.371 0.0100 +OUM C10 C09 DOUBLE y 1.410 0.0100 1.410 0.0100 +OUM C07 C08 DOUBLE y 1.427 0.0100 1.427 0.0100 +OUM C10 N01 SINGLE y 1.376 0.0100 1.376 0.0100 +OUM C02 N01 DOUBLE y 1.326 0.0100 1.326 0.0100 +OUM C10 C05 SINGLE y 1.423 0.0100 1.423 0.0100 +OUM C02 N02 SINGLE n 1.351 0.0115 1.351 0.0115 +OUM C06 C07 SINGLE y 1.364 0.0100 1.364 0.0100 +OUM C02 C03 SINGLE y 1.410 0.0179 1.410 0.0179 +OUM C05 C06 DOUBLE y 1.415 0.0100 1.415 0.0100 +OUM C04 C05 SINGLE y 1.429 0.0100 1.429 0.0100 +OUM C03 C04 DOUBLE y 1.351 0.0126 1.351 0.0126 +OUM C04 C11 SINGLE n 1.501 0.0141 1.501 0.0141 +OUM C22 H1 SINGLE n 1.085 0.0150 0.945 0.0190 +OUM C23 H2 SINGLE n 1.085 0.0150 0.944 0.0200 +OUM C03 H3 SINGLE n 1.085 0.0150 0.942 0.0153 +OUM C06 H4 SINGLE n 1.085 0.0150 0.930 0.0100 +OUM C07 H5 SINGLE n 1.085 0.0150 0.947 0.0189 +OUM C09 H6 SINGLE n 1.085 0.0150 0.950 0.0100 +OUM C11 H7 SINGLE n 1.092 0.0100 0.970 0.0185 +OUM C11 H8 SINGLE n 1.092 0.0100 0.970 0.0185 +OUM C11 H9 SINGLE n 1.092 0.0100 0.970 0.0185 +OUM C26 H10 SINGLE n 1.085 0.0150 0.943 0.0173 +OUM C27 H11 SINGLE n 1.092 0.0100 0.979 0.0183 +OUM C27 H12 SINGLE n 1.092 0.0100 0.979 0.0183 +OUM C30 H13 SINGLE n 1.092 0.0100 0.980 0.0134 +OUM C30 H14 SINGLE n 1.092 0.0100 0.980 0.0134 +OUM C32 H15 SINGLE n 1.085 0.0150 0.944 0.0143 +OUM C33 H16 SINGLE n 1.085 0.0150 0.943 0.0163 +OUM C35 H17 SINGLE n 1.085 0.0150 0.943 0.0163 +OUM C36 H18 SINGLE n 1.085 0.0150 0.944 0.0143 +OUM N02 H19 SINGLE n 1.013 0.0120 0.875 0.0200 +OUM N02 H20 SINGLE n 1.013 0.0120 0.875 0.0200 +OUM N28 H21 SINGLE n 1.018 0.0520 0.902 0.0200 +OUM N28 H22 SINGLE n 1.018 0.0520 0.902 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -145,96 +203,97 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OUM C09 C10 N01 118.183 1.50 -OUM C09 C10 C05 119.883 1.50 -OUM N01 C10 C05 121.933 1.50 -OUM C23 C22 C21 121.893 1.50 -OUM C23 C22 H1 118.910 1.50 -OUM C21 C22 H1 119.197 1.50 -OUM O29 C24 C23 122.423 1.58 -OUM O29 C24 C25 116.784 2.07 -OUM C23 C24 C25 120.793 1.50 -OUM C24 C23 C22 120.083 1.50 -OUM C24 C23 H2 119.975 1.50 -OUM C22 C23 H2 119.942 1.50 -OUM C24 C25 C27 120.742 1.50 -OUM C24 C25 C26 118.102 1.50 -OUM C27 C25 C26 121.157 1.50 -OUM N01 C02 N02 117.389 1.50 -OUM N01 C02 C03 122.635 1.50 -OUM N02 C02 C03 119.976 1.50 -OUM C02 C03 C04 120.451 1.50 -OUM C02 C03 H3 120.470 1.50 -OUM C04 C03 H3 119.079 1.50 -OUM C05 C04 C03 119.064 1.50 -OUM C05 C04 C11 121.032 1.50 -OUM C03 C04 C11 119.904 2.09 -OUM C10 C05 C06 118.283 1.50 -OUM C10 C05 C04 118.010 1.50 -OUM C06 C05 C04 123.708 1.50 -OUM C07 C06 C05 121.181 1.50 -OUM C07 C06 H4 119.400 1.50 -OUM C05 C06 H4 119.419 1.50 -OUM C08 C07 C06 121.762 1.50 -OUM C08 C07 H5 119.069 1.50 -OUM C06 C07 H5 119.168 1.50 -OUM C21 C08 C09 121.357 1.50 -OUM C21 C08 C07 120.137 1.50 -OUM C09 C08 C07 118.507 1.50 -OUM C08 C09 C10 120.384 1.50 -OUM C08 C09 H6 119.872 1.50 -OUM C10 C09 H6 119.744 1.50 -OUM C04 C11 H7 109.769 1.50 -OUM C04 C11 H8 109.769 1.50 -OUM C04 C11 H9 109.769 1.50 -OUM H7 C11 H8 109.180 1.50 -OUM H7 C11 H9 109.180 1.50 -OUM H8 C11 H9 109.180 1.50 -OUM C22 C21 C26 117.682 1.50 -OUM C22 C21 C08 121.499 1.50 -OUM C26 C21 C08 120.819 1.52 -OUM C25 C26 C21 121.448 1.50 -OUM C25 C26 H10 119.319 1.50 -OUM C21 C26 H10 119.233 1.50 -OUM C25 C27 N28 112.424 2.20 -OUM C25 C27 H11 109.005 1.50 -OUM C25 C27 H12 109.005 1.50 -OUM N28 C27 H11 107.542 2.93 -OUM N28 C27 H12 107.542 2.93 -OUM H11 C27 H12 107.838 1.50 -OUM C31 C30 O29 109.292 2.21 -OUM C31 C30 H13 109.862 1.50 -OUM C31 C30 H14 109.862 1.50 -OUM O29 C30 H13 109.697 1.50 -OUM O29 C30 H14 109.697 1.50 -OUM H13 C30 H14 108.398 1.50 -OUM C36 C31 C30 120.641 1.50 -OUM C36 C31 C32 118.718 1.50 -OUM C30 C31 C32 120.641 1.50 -OUM C31 C32 C33 120.823 1.50 -OUM C31 C32 H15 119.599 1.50 -OUM C33 C32 H15 119.576 1.50 -OUM C34 C33 C32 119.790 1.50 -OUM C34 C33 H16 120.368 1.50 -OUM C32 C33 H16 119.842 1.50 -OUM C35 C34 C37 119.970 1.50 -OUM C35 C34 C33 120.060 1.50 -OUM C37 C34 C33 119.970 1.50 -OUM C36 C35 C34 119.790 1.50 -OUM C36 C35 H17 119.842 1.50 -OUM C34 C35 H17 120.368 1.50 -OUM C35 C36 C31 120.823 1.50 -OUM C35 C36 H18 119.576 1.50 -OUM C31 C36 H18 119.599 1.50 -OUM N38 C37 C34 177.968 1.50 -OUM C10 N01 C02 117.907 1.50 -OUM C02 N02 H19 119.897 1.50 -OUM C02 N02 H20 119.897 1.50 -OUM H19 N02 H20 120.205 1.85 -OUM C27 N28 H21 104.789 3.00 -OUM C27 N28 H22 104.789 3.00 -OUM H21 N28 H22 107.163 3.00 -OUM C30 O29 C24 118.066 1.50 +OUM C09 C10 N01 118.380 1.50 +OUM C09 C10 C05 119.688 1.50 +OUM N01 C10 C05 121.932 1.50 +OUM C23 C22 C21 121.727 1.50 +OUM C23 C22 H1 119.006 1.50 +OUM C21 C22 H1 119.267 1.50 +OUM O29 C24 C23 122.469 2.08 +OUM O29 C24 C25 116.320 3.00 +OUM C23 C24 C25 121.211 1.50 +OUM C24 C23 C22 119.876 1.50 +OUM C24 C23 H2 120.063 1.50 +OUM C22 C23 H2 120.060 1.50 +OUM C24 C25 C27 120.728 2.14 +OUM C24 C25 C26 118.060 1.50 +OUM C27 C25 C26 121.212 2.06 +OUM N01 C02 N02 117.948 1.50 +OUM N01 C02 C03 122.405 1.50 +OUM N02 C02 C03 119.647 1.50 +OUM C02 C03 C04 120.398 1.50 +OUM C02 C03 H3 120.480 1.50 +OUM C04 C03 H3 119.121 1.50 +OUM C05 C04 C03 119.096 1.50 +OUM C05 C04 C11 120.956 1.50 +OUM C03 C04 C11 119.948 3.00 +OUM C10 C05 C06 118.279 1.50 +OUM C10 C05 C04 118.080 1.50 +OUM C06 C05 C04 123.641 1.50 +OUM C07 C06 C05 120.952 1.50 +OUM C07 C06 H4 119.471 1.50 +OUM C05 C06 H4 119.577 1.50 +OUM C08 C07 C06 121.503 1.50 +OUM C08 C07 H5 119.231 1.50 +OUM C06 C07 H5 119.265 1.50 +OUM C21 C08 C09 121.307 1.87 +OUM C21 C08 C07 119.974 1.50 +OUM C09 C08 C07 118.719 1.50 +OUM C08 C09 C10 120.859 1.50 +OUM C08 C09 H6 119.509 1.50 +OUM C10 C09 H6 119.632 1.50 +OUM C04 C11 H7 109.753 1.50 +OUM C04 C11 H8 109.753 1.50 +OUM C04 C11 H9 109.753 1.50 +OUM H7 C11 H8 109.207 2.17 +OUM H7 C11 H9 109.207 2.17 +OUM H8 C11 H9 109.207 2.17 +OUM C22 C21 C26 117.531 1.50 +OUM C22 C21 C08 121.486 1.50 +OUM C26 C21 C08 120.982 1.50 +OUM C25 C26 C21 121.595 1.50 +OUM C25 C26 H10 119.268 1.50 +OUM C21 C26 H10 119.137 1.50 +OUM C25 C27 N28 115.819 3.00 +OUM C25 C27 H11 109.011 1.50 +OUM C25 C27 H12 109.011 1.50 +OUM N28 C27 H11 108.258 1.50 +OUM N28 C27 H12 108.258 1.50 +OUM H11 C27 H12 107.434 1.50 +OUM C31 C30 O29 109.078 3.00 +OUM C31 C30 H13 109.908 1.50 +OUM C31 C30 H14 109.908 1.50 +OUM O29 C30 H13 109.776 1.50 +OUM O29 C30 H14 109.776 1.50 +OUM H13 C30 H14 108.452 1.50 +OUM C36 C31 C30 120.629 1.89 +OUM C36 C31 C32 118.742 1.50 +OUM C30 C31 C32 120.629 1.89 +OUM C31 C32 C33 120.849 1.50 +OUM C31 C32 H15 119.583 1.50 +OUM C33 C32 H15 119.569 1.50 +OUM C34 C33 C32 119.746 1.50 +OUM C34 C33 H16 120.366 1.50 +OUM C32 C33 H16 119.889 1.50 +OUM C35 C34 C37 119.965 1.50 +OUM C35 C34 C33 120.070 1.50 +OUM C37 C34 C33 119.965 1.50 +OUM C36 C35 C34 119.746 1.50 +OUM C36 C35 H17 119.889 1.50 +OUM C34 C35 H17 120.366 1.50 +OUM C35 C36 C31 120.849 1.50 +OUM C35 C36 H18 119.569 1.50 +OUM C31 C36 H18 119.583 1.50 +OUM N38 C37 C34 180.000 3.00 +OUM C10 N01 C02 118.090 2.05 +OUM C02 N02 H19 119.708 3.00 +OUM C02 N02 H20 119.708 3.00 +OUM H19 N02 H20 120.585 3.00 +OUM C27 N28 H21 109.190 1.50 +OUM C27 N28 H22 109.190 1.50 +OUM H21 N28 H22 108.471 2.31 +OUM C30 O29 C24 117.953 1.72 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -245,107 +304,145 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -OUM const_18 C08 C09 C10 N01 180.000 10.0 2 -OUM const_sp2_sp2_2 C09 C10 N01 C02 180.000 5.0 2 -OUM const_85 C06 C05 C10 C09 0.000 10.0 2 -OUM const_26 C06 C07 C08 C21 180.000 10.0 2 -OUM const_23 C21 C08 C09 C10 180.000 10.0 2 -OUM sp2_sp2_3 C09 C08 C21 C22 180.000 5.0 2 -OUM const_53 C22 C21 C26 C25 0.000 10.0 2 -OUM sp3_sp3_4 C25 C27 N28 H21 180.000 10.0 3 -OUM sp2_sp3_2 C36 C31 C30 O29 -90.000 10.0 6 -OUM sp3_sp3_1 C31 C30 O29 C24 180.000 10.0 3 -OUM const_79 C30 C31 C32 C33 180.000 10.0 2 -OUM const_59 C30 C31 C36 C35 180.000 10.0 2 -OUM const_73 C31 C32 C33 C34 0.000 10.0 2 -OUM const_81 C26 C21 C22 C23 0.000 10.0 2 -OUM const_37 C21 C22 C23 C24 0.000 10.0 2 -OUM const_70 C32 C33 C34 C37 180.000 10.0 2 -OUM const_67 C37 C34 C35 C36 180.000 10.0 2 -OUM other_tor_1 N38 C37 C34 C35 90.000 10.0 1 -OUM const_61 C34 C35 C36 C31 0.000 10.0 2 -OUM sp2_sp2_1 C23 C24 O29 C30 180.000 5.0 2 -OUM const_42 C22 C23 C24 O29 180.000 10.0 2 -OUM const_48 O29 C24 C25 C27 0.000 10.0 2 -OUM const_51 C27 C25 C26 C21 180.000 10.0 2 -OUM sp2_sp3_8 C24 C25 C27 N28 -90.000 10.0 6 -OUM const_sp2_sp2_4 N02 C02 N01 C10 180.000 5.0 2 -OUM sp2_sp2_9 N01 C02 N02 H19 0.000 5.0 2 -OUM const_sp2_sp2_7 N02 C02 C03 C04 180.000 5.0 2 -OUM const_10 C02 C03 C04 C11 180.000 10.0 2 -OUM sp2_sp3_13 C05 C04 C11 H7 150.000 10.0 6 -OUM const_15 C11 C04 C05 C10 180.000 10.0 2 -OUM const_33 C10 C05 C06 C07 0.000 10.0 2 -OUM const_29 C05 C06 C07 C08 0.000 10.0 2 +OUM const_0 C08 C09 C10 N01 180.000 0.0 1 +OUM const_1 C09 C10 N01 C02 180.000 0.0 1 +OUM const_2 C06 C05 C10 C09 0.000 0.0 1 +OUM const_3 C06 C07 C08 C21 180.000 0.0 1 +OUM const_4 C21 C08 C09 C10 180.000 0.0 1 +OUM sp2_sp2_1 C09 C08 C21 C22 180.000 5.0 2 +OUM const_5 C22 C21 C26 C25 0.000 0.0 1 +OUM sp3_sp3_1 C25 C27 N28 H21 180.000 10.0 3 +OUM sp2_sp3_1 C36 C31 C30 O29 -90.000 20.0 6 +OUM sp2_sp3_2 C31 C30 O29 C24 180.000 20.0 3 +OUM const_6 C30 C31 C32 C33 180.000 0.0 1 +OUM const_7 C30 C31 C36 C35 180.000 0.0 1 +OUM const_8 C31 C32 C33 C34 0.000 0.0 1 +OUM const_9 C26 C21 C22 C23 0.000 0.0 1 +OUM const_10 C21 C22 C23 C24 0.000 0.0 1 +OUM const_11 C32 C33 C34 C37 180.000 0.0 1 +OUM const_12 C37 C34 C35 C36 180.000 0.0 1 +OUM const_13 C34 C35 C36 C31 0.000 0.0 1 +OUM sp2_sp2_2 C23 C24 O29 C30 180.000 5.0 2 +OUM const_14 C22 C23 C24 O29 180.000 0.0 1 +OUM const_15 O29 C24 C25 C27 0.000 0.0 1 +OUM const_16 C27 C25 C26 C21 180.000 0.0 1 +OUM sp2_sp3_3 C24 C25 C27 N28 -90.000 20.0 6 +OUM const_17 N02 C02 N01 C10 180.000 0.0 1 +OUM sp2_sp2_3 N01 C02 N02 H19 0.000 5.0 2 +OUM const_18 N02 C02 C03 C04 180.000 0.0 1 +OUM const_19 C02 C03 C04 C11 180.000 0.0 1 +OUM sp2_sp3_4 C05 C04 C11 H7 150.000 20.0 6 +OUM const_20 C11 C04 C05 C10 180.000 0.0 1 +OUM const_21 C10 C05 C06 C07 0.000 0.0 1 +OUM const_22 C05 C06 C07 C08 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -OUM plan-1 C02 0.020 -OUM plan-1 C03 0.020 -OUM plan-1 C04 0.020 -OUM plan-1 C05 0.020 -OUM plan-1 C06 0.020 -OUM plan-1 C07 0.020 -OUM plan-1 C08 0.020 -OUM plan-1 C09 0.020 -OUM plan-1 C10 0.020 -OUM plan-1 C11 0.020 -OUM plan-1 C21 0.020 -OUM plan-1 H3 0.020 -OUM plan-1 H4 0.020 -OUM plan-1 H5 0.020 -OUM plan-1 H6 0.020 -OUM plan-1 N01 0.020 -OUM plan-1 N02 0.020 -OUM plan-2 C08 0.020 -OUM plan-2 C21 0.020 -OUM plan-2 C22 0.020 -OUM plan-2 C23 0.020 -OUM plan-2 C24 0.020 -OUM plan-2 C25 0.020 -OUM plan-2 C26 0.020 -OUM plan-2 C27 0.020 -OUM plan-2 H1 0.020 -OUM plan-2 H10 0.020 -OUM plan-2 H2 0.020 -OUM plan-2 O29 0.020 -OUM plan-3 C30 0.020 -OUM plan-3 C31 0.020 -OUM plan-3 C32 0.020 -OUM plan-3 C33 0.020 -OUM plan-3 C34 0.020 -OUM plan-3 C35 0.020 -OUM plan-3 C36 0.020 -OUM plan-3 C37 0.020 -OUM plan-3 H15 0.020 -OUM plan-3 H16 0.020 -OUM plan-3 H17 0.020 -OUM plan-3 H18 0.020 -OUM plan-4 C02 0.020 -OUM plan-4 H19 0.020 -OUM plan-4 H20 0.020 -OUM plan-4 N02 0.020 +OUM plan-1 C04 0.020 +OUM plan-1 C05 0.020 +OUM plan-1 C06 0.020 +OUM plan-1 C07 0.020 +OUM plan-1 C08 0.020 +OUM plan-1 C09 0.020 +OUM plan-1 C10 0.020 +OUM plan-1 C21 0.020 +OUM plan-1 H4 0.020 +OUM plan-1 H5 0.020 +OUM plan-1 H6 0.020 +OUM plan-1 N01 0.020 +OUM plan-2 C02 0.020 +OUM plan-2 C03 0.020 +OUM plan-2 C04 0.020 +OUM plan-2 C05 0.020 +OUM plan-2 C06 0.020 +OUM plan-2 C09 0.020 +OUM plan-2 C10 0.020 +OUM plan-2 C11 0.020 +OUM plan-2 H3 0.020 +OUM plan-2 N01 0.020 +OUM plan-2 N02 0.020 +OUM plan-3 C08 0.020 +OUM plan-3 C21 0.020 +OUM plan-3 C22 0.020 +OUM plan-3 C23 0.020 +OUM plan-3 C24 0.020 +OUM plan-3 C25 0.020 +OUM plan-3 C26 0.020 +OUM plan-3 C27 0.020 +OUM plan-3 H1 0.020 +OUM plan-3 H10 0.020 +OUM plan-3 H2 0.020 +OUM plan-3 O29 0.020 +OUM plan-4 C30 0.020 +OUM plan-4 C31 0.020 +OUM plan-4 C32 0.020 +OUM plan-4 C33 0.020 +OUM plan-4 C34 0.020 +OUM plan-4 C35 0.020 +OUM plan-4 C36 0.020 +OUM plan-4 C37 0.020 +OUM plan-4 H15 0.020 +OUM plan-4 H16 0.020 +OUM plan-4 H17 0.020 +OUM plan-4 H18 0.020 +OUM plan-5 C02 0.020 +OUM plan-5 H19 0.020 +OUM plan-5 H20 0.020 +OUM plan-5 N02 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +OUM ring-1 C10 YES +OUM ring-1 C05 YES +OUM ring-1 C06 YES +OUM ring-1 C07 YES +OUM ring-1 C08 YES +OUM ring-1 C09 YES +OUM ring-2 C10 YES +OUM ring-2 C02 YES +OUM ring-2 C03 YES +OUM ring-2 C04 YES +OUM ring-2 C05 YES +OUM ring-2 N01 YES +OUM ring-3 C22 YES +OUM ring-3 C24 YES +OUM ring-3 C23 YES +OUM ring-3 C25 YES +OUM ring-3 C21 YES +OUM ring-3 C26 YES +OUM ring-4 C31 YES +OUM ring-4 C32 YES +OUM ring-4 C33 YES +OUM ring-4 C34 YES +OUM ring-4 C35 YES +OUM ring-4 C36 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -OUM SMILES ACDLabs 12.01 c21c(c(cc(n1)N)C)ccc(c2)c3ccc(c(CN)c3)OCc4ccc(cc4)C#N -OUM InChI InChI 1.03 InChI=1S/C25H22N4O/c1-16-10-25(28)29-23-12-20(6-8-22(16)23)19-7-9-24(21(11-19)14-27)30-15-18-4-2-17(13-26)3-5-18/h2-12H,14-15,27H2,1H3,(H2,28,29) -OUM InChIKey InChI 1.03 PKODNLRUHCVLDH-UHFFFAOYSA-N -OUM SMILES_CANONICAL CACTVS 3.385 Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4ccc(cc4)C#N)c(CN)c3 -OUM SMILES CACTVS 3.385 Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4ccc(cc4)C#N)c(CN)c3 -OUM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4ccc(cc4)C#N)N -OUM SMILES "OpenEye OEToolkits" 2.0.7 Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4ccc(cc4)C#N)N +OUM SMILES ACDLabs 12.01 "c21c(c(cc(n1)N)C)ccc(c2)c3ccc(c(CN)c3)OCc4ccc(cc4)C#N" +OUM InChI InChI 1.03 "InChI=1S/C25H22N4O/c1-16-10-25(28)29-23-12-20(6-8-22(16)23)19-7-9-24(21(11-19)14-27)30-15-18-4-2-17(13-26)3-5-18/h2-12H,14-15,27H2,1H3,(H2,28,29)" +OUM InChIKey InChI 1.03 PKODNLRUHCVLDH-UHFFFAOYSA-N +OUM SMILES_CANONICAL CACTVS 3.385 "Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4ccc(cc4)C#N)c(CN)c3" +OUM SMILES CACTVS 3.385 "Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4ccc(cc4)C#N)c(CN)c3" +OUM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4ccc(cc4)C#N)N" +OUM SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4ccc(cc4)C#N)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -OUM acedrg 243 "dictionary generator" -OUM acedrg_database 11 "data source" -OUM rdkit 2017.03.2 "Chemoinformatics tool" -OUM refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OUM acedrg 326 "dictionary generator" +OUM acedrg_database 12 "data source" +OUM rdkit 2023.03.3 "Chemoinformatics tool" +OUM servalcat 0.4.120 'optimization tool' diff --git a/o/OWW.cif b/o/OWW.cif index eb2558f8b..ff26ade34 100644 --- a/o/OWW.cif +++ b/o/OWW.cif @@ -7,159 +7,229 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -OWW OWW 3-[(3~{R})-3-[aminocarbonyl(oxidanyl)amino]but-1-ynyl]-~{N}-[(3~{S})-3-phenyl-3-[4-(trifluoromethyloxy)phenyl]propyl]benzamide NON-POLYMER 64 38 . +OWW OWW "3-[(3~{R})-3-[aminocarbonyl(oxidanyl)amino]but-1-ynyl]-~{N}-[(3~{S})-3-phenyl-3-[4-(trifluoromethyloxy)phenyl]propyl]benzamide" NON-POLYMER 64 38 . data_comp_OWW loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OWW C18 C CSP 0 -10.089 -28.988 -35.431 -OWW C19 C CSP 0 -9.314 -29.889 -35.595 -OWW C17 C CR6 0 -11.121 -28.032 -35.124 -OWW C10 C CH1 0 -17.502 -23.831 -38.512 -OWW C11 C CH2 0 -16.484 -24.615 -37.668 -OWW C16 C CR16 0 -11.964 -27.558 -36.132 -OWW C15 C CR6 0 -12.963 -26.634 -35.843 -OWW C14 C C 0 -13.858 -26.150 -36.950 -OWW C12 C CH2 0 -15.041 -24.264 -37.977 -OWW C02 C CT 0 -23.892 -24.660 -37.588 -OWW C06 C CR6 0 -21.585 -24.337 -37.139 -OWW C07 C CR16 0 -20.776 -25.449 -37.343 -OWW C08 C CR16 0 -19.471 -25.280 -37.785 -OWW C09 C CR6 0 -18.940 -24.012 -38.025 -OWW C20 C CH1 0 -8.428 -30.993 -36.004 -OWW C21 C CH3 0 -7.055 -30.446 -36.343 -OWW C24 C C 0 -7.891 -31.851 -33.676 -OWW C27 C CR16 0 -11.300 -27.570 -33.813 -OWW C28 C CR16 0 -12.295 -26.657 -33.526 -OWW C29 C CR16 0 -13.127 -26.193 -34.531 -OWW C31 C CR6 0 -17.394 -24.115 -40.010 -OWW C32 C CR16 0 -17.487 -25.417 -40.502 -OWW C33 C CR16 0 -17.389 -25.673 -41.865 -OWW C34 C CR16 0 -17.199 -24.634 -42.754 -OWW C35 C CR16 0 -17.105 -23.340 -42.286 -OWW C36 C CR16 0 -17.202 -23.079 -40.925 -OWW C37 C CR16 0 -19.769 -22.912 -37.810 -OWW C38 C CR16 0 -21.077 -23.063 -37.369 -OWW F01 F F 0 -25.068 -24.756 -37.000 -OWW F03 F F 0 -23.734 -25.755 -38.305 -OWW F04 F F 0 -23.969 -23.648 -38.432 -OWW N13 N NH1 0 -14.113 -24.837 -37.011 -OWW N22 N N 0 -8.344 -32.022 -34.959 -OWW N25 N NH2 0 -7.900 -32.921 -32.870 -OWW O05 O O2 0 -22.924 -24.500 -36.683 -OWW O23 O OH1 0 -8.786 -33.249 -35.388 -OWW O26 O O 0 -7.484 -30.753 -33.250 -OWW O30 O O 0 -14.339 -26.955 -37.749 -OWW H1 H H 0 -17.281 -22.873 -38.388 -OWW H2 H H 0 -16.615 -25.576 -37.816 -OWW H3 H H 0 -16.654 -24.435 -36.718 -OWW H4 H H 0 -11.852 -27.867 -37.021 -OWW H5 H H 0 -14.941 -23.288 -37.977 -OWW H6 H H 0 -14.811 -24.589 -38.874 -OWW H7 H H 0 -21.115 -26.315 -37.188 -OWW H8 H H 0 -18.934 -26.042 -37.924 -OWW H9 H H 0 -8.807 -31.406 -36.822 -OWW H10 H H 0 -6.416 -31.178 -36.388 -OWW H11 H H 0 -6.774 -29.814 -35.660 -OWW H12 H H 0 -7.089 -29.995 -37.205 -OWW H13 H H 0 -10.739 -27.882 -33.125 -OWW H14 H H 0 -12.409 -26.348 -32.641 -OWW H15 H H 0 -13.801 -25.568 -34.328 -OWW H16 H H 0 -17.617 -26.134 -39.903 -OWW H17 H H 0 -17.454 -26.559 -42.182 -OWW H18 H H 0 -17.132 -24.809 -43.679 -OWW H19 H H 0 -16.975 -22.628 -42.893 -OWW H20 H H 0 -17.137 -22.190 -40.617 -OWW H21 H H 0 -19.437 -22.043 -37.965 -OWW H22 H H 0 -21.621 -22.305 -37.229 -OWW H23 H H 0 -13.701 -24.293 -36.464 -OWW H24 H H 0 -7.615 -32.846 -32.039 -OWW H25 H H 0 -8.189 -33.699 -33.168 -OWW H26 H H 0 -8.162 -33.577 -35.900 +OWW C18 C1 C CSP 0 -10.446 -29.237 -35.591 +OWW C19 C2 C CSP 0 -9.763 -30.177 -35.891 +OWW C17 C3 C CR6 0 -11.270 -28.116 -35.198 +OWW C10 C4 C CH1 0 -17.445 -23.671 -38.495 +OWW C11 C5 C CH2 0 -16.436 -24.264 -37.478 +OWW C16 C6 C CR16 0 -11.983 -27.399 -36.160 +OWW C15 C7 C CR6 0 -12.767 -26.299 -35.807 +OWW C14 C8 C C 0 -13.523 -25.581 -36.908 +OWW C12 C9 C CH2 0 -15.017 -23.694 -37.529 +OWW C02 C10 C CT 0 -23.741 -25.687 -37.001 +OWW C06 C11 C CR6 0 -21.625 -24.514 -37.609 +OWW C07 C12 C CR16 0 -20.697 -25.547 -37.551 +OWW C08 C13 C CR16 0 -19.364 -25.296 -37.828 +OWW C09 C14 C CR6 0 -18.906 -24.025 -38.168 +OWW C20 C15 C CH1 0 -8.926 -31.335 -36.236 +OWW C21 C16 C CH3 0 -7.604 -30.872 -36.809 +OWW C24 C17 C C 0 -8.322 -32.007 -33.780 +OWW C27 C18 C CR16 0 -11.368 -27.747 -33.858 +OWW C28 C19 C CR16 0 -12.159 -26.676 -33.497 +OWW C29 C20 C CR16 0 -12.860 -25.968 -34.455 +OWW C31 C21 C CR6 0 -17.108 -24.025 -39.953 +OWW C32 C22 C CR16 0 -17.105 -25.327 -40.446 +OWW C33 C23 C CR16 0 -16.793 -25.596 -41.769 +OWW C34 C24 C CR16 0 -16.479 -24.571 -42.627 +OWW C35 C25 C CR16 0 -16.475 -23.278 -42.168 +OWW C36 C26 C CR16 0 -16.786 -23.005 -40.845 +OWW C37 C27 C CR16 0 -19.858 -23.011 -38.224 +OWW C38 C28 C CR16 0 -21.195 -23.243 -37.948 +OWW F01 F1 F F 0 -25.011 -25.370 -36.855 +OWW F03 F2 F F 0 -23.352 -26.204 -35.852 +OWW F04 F3 F F 0 -23.698 -26.647 -37.903 +OWW N13 N1 N NH1 0 -14.099 -24.394 -36.633 +OWW N22 N2 N NH0 0 -8.744 -32.261 -35.105 +OWW N25 N3 N NH2 0 -8.259 -33.026 -32.924 +OWW O05 O1 O O 0 -23.018 -24.618 -37.352 +OWW O23 O2 O OH1 0 -9.054 -33.594 -35.438 +OWW O26 O3 O O 0 -8.011 -30.861 -33.443 +OWW O30 O4 O O 0 -13.604 -26.086 -38.034 +OWW H1 H1 H H 0 -17.367 -22.700 -38.412 +OWW H2 H2 H H 0 -16.378 -25.219 -37.618 +OWW H3 H3 H H 0 -16.782 -24.118 -36.587 +OWW H4 H4 H H 0 -11.907 -27.650 -37.069 +OWW H5 H5 H H 0 -15.045 -22.748 -37.277 +OWW H6 H6 H H 0 -14.675 -23.746 -38.445 +OWW H7 H7 H H 0 -20.971 -26.419 -37.323 +OWW H8 H8 H H 0 -18.752 -26.013 -37.786 +OWW H9 H9 H H 0 -9.401 -31.807 -36.964 +OWW H10 H10 H H 0 -7.052 -31.641 -37.033 +OWW H11 H11 H H 0 -7.135 -30.323 -36.158 +OWW H12 H12 H H 0 -7.758 -30.347 -37.614 +OWW H13 H13 H H 0 -10.894 -28.227 -33.199 +OWW H14 H14 H H 0 -12.224 -26.426 -32.585 +OWW H15 H15 H H 0 -13.391 -25.242 -34.184 +OWW H16 H16 H H 0 -17.318 -26.042 -39.866 +OWW H17 H17 H H 0 -16.797 -26.488 -42.080 +OWW H18 H18 H H 0 -16.268 -24.755 -43.528 +OWW H19 H19 H H 0 -16.260 -22.571 -42.755 +OWW H20 H20 H H 0 -16.778 -22.110 -40.545 +OWW H21 H21 H H 0 -19.587 -22.136 -38.452 +OWW H22 H22 H H 0 -21.814 -22.534 -37.991 +OWW H23 H23 H H 0 -13.909 -23.954 -35.915 +OWW H24 H24 H H 0 -7.998 -32.886 -32.089 +OWW H25 H25 H H 0 -8.478 -33.843 -33.191 +OWW H26 H26 H H 0 -9.884 -33.754 -35.122 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OWW C18 C(C[6a]C[6a]2)(CC) +OWW C19 C(CC[6a])(CCHN) +OWW C17 C[6a](C[6a]C[6a]H)2(CC){1|H<1>,2|C<3>} +OWW C10 C(C[6a]C[6a]2)2(CCHH)(H) +OWW C11 C(CC[6a]2H)(CHHN)(H)2 +OWW C16 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +OWW C15 C[6a](C[6a]C[6a]H)2(CNO){1|C<2>,1|C<3>,1|H<1>} +OWW C14 C(C[6a]C[6a]2)(NCH)(O) +OWW C12 C(CCHH)(NCH)(H)2 +OWW C02 C(OC[6a])(F)3 +OWW C06 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +OWW C07 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +OWW C08 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +OWW C09 C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>} +OWW C20 C(CH3)(NCO)(CC)(H) +OWW C21 C(CCHN)(H)3 +OWW C24 C(NCO)(NHH)(O) +OWW C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +OWW C28 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|C<3>} +OWW C29 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +OWW C31 C[6a](C[6a]C[6a]H)2(CC[6a]CH){1|C<3>,2|H<1>} +OWW C32 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +OWW C33 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +OWW C34 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +OWW C35 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +OWW C36 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +OWW C37 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +OWW C38 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +OWW F01 F(CFFO) +OWW F03 F(CFFO) +OWW F04 F(CFFO) +OWW N13 N(CC[6a]O)(CCHH)(H) +OWW N22 N(CCCH)(CNO)(OH) +OWW N25 N(CNO)(H)2 +OWW O05 O(C[6a]C[6a]2)(CF3) +OWW O23 O(NCC)(H) +OWW O26 O(CNN) +OWW O30 O(CC[6a]N) +OWW H1 H(CC[6a]2C) +OWW H2 H(CCCH) +OWW H3 H(CCCH) +OWW H4 H(C[6a]C[6a]2) +OWW H5 H(CCHN) +OWW H6 H(CCHN) +OWW H7 H(C[6a]C[6a]2) +OWW H8 H(C[6a]C[6a]2) +OWW H9 H(CCCN) +OWW H10 H(CCHH) +OWW H11 H(CCHH) +OWW H12 H(CCHH) +OWW H13 H(C[6a]C[6a]2) +OWW H14 H(C[6a]C[6a]2) +OWW H15 H(C[6a]C[6a]2) +OWW H16 H(C[6a]C[6a]2) +OWW H17 H(C[6a]C[6a]2) +OWW H18 H(C[6a]C[6a]2) +OWW H19 H(C[6a]C[6a]2) +OWW H20 H(C[6a]C[6a]2) +OWW H21 H(C[6a]C[6a]2) +OWW H22 H(C[6a]C[6a]2) +OWW H23 H(NCC) +OWW H24 H(NCH) +OWW H25 H(NCH) +OWW H26 H(ON) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OWW C34 C35 DOUBLE y 1.374 0.0127 1.374 0.0127 -OWW C33 C34 SINGLE y 1.376 0.0124 1.376 0.0124 -OWW C35 C36 SINGLE y 1.386 0.0100 1.386 0.0100 -OWW C32 C33 DOUBLE y 1.386 0.0100 1.386 0.0100 -OWW C31 C36 DOUBLE y 1.391 0.0100 1.391 0.0100 -OWW C31 C32 SINGLE y 1.391 0.0100 1.391 0.0100 -OWW C10 C31 SINGLE n 1.526 0.0100 1.526 0.0100 -OWW C10 C09 SINGLE n 1.526 0.0100 1.526 0.0100 -OWW C10 C11 SINGLE n 1.535 0.0100 1.535 0.0100 +OWW C34 C35 DOUBLE y 1.375 0.0155 1.375 0.0155 +OWW C33 C34 SINGLE y 1.376 0.0151 1.376 0.0151 +OWW C35 C36 SINGLE y 1.386 0.0131 1.386 0.0131 +OWW C32 C33 DOUBLE y 1.386 0.0131 1.386 0.0131 +OWW C31 C36 DOUBLE y 1.389 0.0100 1.389 0.0100 +OWW C31 C32 SINGLE y 1.389 0.0100 1.389 0.0100 +OWW C10 C31 SINGLE n 1.527 0.0100 1.527 0.0100 +OWW C10 C09 SINGLE n 1.527 0.0100 1.527 0.0100 +OWW C10 C11 SINGLE n 1.541 0.0100 1.541 0.0100 OWW C37 C38 SINGLE y 1.385 0.0100 1.385 0.0100 -OWW C09 C37 DOUBLE y 1.391 0.0100 1.391 0.0100 -OWW C11 C12 SINGLE n 1.513 0.0171 1.513 0.0171 -OWW C12 N13 SINGLE n 1.455 0.0100 1.455 0.0100 -OWW C14 O30 DOUBLE n 1.230 0.0114 1.230 0.0114 -OWW C06 C38 DOUBLE y 1.386 0.0109 1.386 0.0109 -OWW C08 C09 SINGLE y 1.391 0.0100 1.391 0.0100 -OWW C14 N13 SINGLE n 1.333 0.0111 1.333 0.0111 -OWW C15 C14 SINGLE n 1.502 0.0100 1.502 0.0100 -OWW C06 O05 SINGLE n 1.421 0.0100 1.421 0.0100 -OWW C06 C07 SINGLE y 1.386 0.0109 1.386 0.0109 +OWW C09 C37 DOUBLE y 1.389 0.0100 1.389 0.0100 +OWW C11 C12 SINGLE n 1.514 0.0200 1.514 0.0200 +OWW C12 N13 SINGLE n 1.457 0.0100 1.457 0.0100 +OWW C14 O30 DOUBLE n 1.230 0.0143 1.230 0.0143 +OWW C06 C38 DOUBLE y 1.385 0.0121 1.385 0.0121 +OWW C08 C09 SINGLE y 1.389 0.0100 1.389 0.0100 +OWW C14 N13 SINGLE n 1.337 0.0100 1.337 0.0100 +OWW C15 C14 SINGLE n 1.501 0.0108 1.501 0.0108 +OWW C06 O05 SINGLE n 1.415 0.0100 1.415 0.0100 +OWW C06 C07 SINGLE y 1.385 0.0121 1.385 0.0121 OWW C07 C08 DOUBLE y 1.385 0.0100 1.385 0.0100 -OWW C02 F04 SINGLE n 1.318 0.0152 1.318 0.0152 -OWW C16 C15 SINGLE y 1.388 0.0100 1.388 0.0100 -OWW C17 C16 DOUBLE y 1.385 0.0196 1.385 0.0196 -OWW C02 O05 SINGLE n 1.327 0.0168 1.327 0.0168 +OWW C02 F04 SINGLE n 1.318 0.0200 1.318 0.0200 +OWW C16 C15 SINGLE y 1.390 0.0100 1.390 0.0100 +OWW C17 C16 DOUBLE y 1.396 0.0100 1.396 0.0100 +OWW C02 O05 SINGLE n 1.324 0.0200 1.324 0.0200 OWW C15 C29 DOUBLE y 1.389 0.0100 1.389 0.0100 -OWW N22 O23 SINGLE n 1.366 0.0200 1.366 0.0200 -OWW C19 C20 SINGLE n 1.470 0.0164 1.470 0.0164 -OWW C20 N22 SINGLE n 1.459 0.0153 1.459 0.0153 -OWW C20 C21 SINGLE n 1.513 0.0158 1.513 0.0158 -OWW C02 F01 SINGLE n 1.318 0.0152 1.318 0.0152 -OWW C02 F03 SINGLE n 1.318 0.0152 1.318 0.0152 -OWW C18 C19 TRIPLE n 1.192 0.0100 1.192 0.0100 -OWW C18 C17 SINGLE n 1.440 0.0134 1.440 0.0134 -OWW C17 C27 SINGLE y 1.398 0.0100 1.398 0.0100 -OWW C24 N22 SINGLE n 1.349 0.0200 1.349 0.0200 -OWW C28 C29 SINGLE y 1.381 0.0104 1.381 0.0104 -OWW C27 C28 DOUBLE y 1.377 0.0100 1.377 0.0100 -OWW C24 N25 SINGLE n 1.334 0.0157 1.334 0.0157 -OWW C24 O26 DOUBLE n 1.243 0.0179 1.243 0.0179 -OWW C10 H1 SINGLE n 1.089 0.0100 0.990 0.0187 -OWW C11 H2 SINGLE n 1.089 0.0100 0.982 0.0155 -OWW C11 H3 SINGLE n 1.089 0.0100 0.982 0.0155 -OWW C16 H4 SINGLE n 1.082 0.0130 0.948 0.0147 -OWW C12 H5 SINGLE n 1.089 0.0100 0.981 0.0152 -OWW C12 H6 SINGLE n 1.089 0.0100 0.981 0.0152 -OWW C07 H7 SINGLE n 1.082 0.0130 0.943 0.0169 -OWW C08 H8 SINGLE n 1.082 0.0130 0.943 0.0173 -OWW C20 H9 SINGLE n 1.089 0.0100 0.991 0.0100 -OWW C21 H10 SINGLE n 1.089 0.0100 0.973 0.0146 -OWW C21 H11 SINGLE n 1.089 0.0100 0.973 0.0146 -OWW C21 H12 SINGLE n 1.089 0.0100 0.973 0.0146 -OWW C27 H13 SINGLE n 1.082 0.0130 0.941 0.0168 -OWW C28 H14 SINGLE n 1.082 0.0130 0.945 0.0124 -OWW C29 H15 SINGLE n 1.082 0.0130 0.941 0.0168 -OWW C32 H16 SINGLE n 1.082 0.0130 0.944 0.0174 -OWW C33 H17 SINGLE n 1.082 0.0130 0.944 0.0175 -OWW C34 H18 SINGLE n 1.082 0.0130 0.944 0.0161 -OWW C35 H19 SINGLE n 1.082 0.0130 0.944 0.0175 -OWW C36 H20 SINGLE n 1.082 0.0130 0.944 0.0174 -OWW C37 H21 SINGLE n 1.082 0.0130 0.943 0.0173 -OWW C38 H22 SINGLE n 1.082 0.0130 0.943 0.0169 -OWW N13 H23 SINGLE n 1.016 0.0100 0.873 0.0200 -OWW N25 H24 SINGLE n 1.016 0.0100 0.881 0.0200 -OWW N25 H25 SINGLE n 1.016 0.0100 0.881 0.0200 -OWW O23 H26 SINGLE n 0.970 0.0120 0.871 0.0200 +OWW N22 O23 SINGLE n 1.406 0.0113 1.406 0.0113 +OWW C19 C20 SINGLE n 1.470 0.0100 1.470 0.0100 +OWW C20 N22 SINGLE n 1.455 0.0190 1.455 0.0190 +OWW C20 C21 SINGLE n 1.510 0.0200 1.510 0.0200 +OWW C02 F01 SINGLE n 1.318 0.0200 1.318 0.0200 +OWW C02 F03 SINGLE n 1.318 0.0200 1.318 0.0200 +OWW C18 C19 TRIPLE n 1.199 0.0104 1.199 0.0104 +OWW C18 C17 SINGLE n 1.446 0.0100 1.446 0.0100 +OWW C17 C27 SINGLE y 1.396 0.0100 1.396 0.0100 +OWW C24 N22 SINGLE n 1.383 0.0200 1.383 0.0200 +OWW C28 C29 SINGLE y 1.382 0.0111 1.382 0.0111 +OWW C27 C28 DOUBLE y 1.382 0.0121 1.382 0.0121 +OWW C24 N25 SINGLE n 1.330 0.0117 1.330 0.0117 +OWW C24 O26 DOUBLE n 1.230 0.0152 1.230 0.0152 +OWW C10 H1 SINGLE n 1.092 0.0100 0.975 0.0198 +OWW C11 H2 SINGLE n 1.092 0.0100 0.967 0.0171 +OWW C11 H3 SINGLE n 1.092 0.0100 0.967 0.0171 +OWW C16 H4 SINGLE n 1.085 0.0150 0.947 0.0149 +OWW C12 H5 SINGLE n 1.092 0.0100 0.979 0.0175 +OWW C12 H6 SINGLE n 1.092 0.0100 0.979 0.0175 +OWW C07 H7 SINGLE n 1.085 0.0150 0.942 0.0174 +OWW C08 H8 SINGLE n 1.085 0.0150 0.944 0.0143 +OWW C20 H9 SINGLE n 1.092 0.0100 0.989 0.0124 +OWW C21 H10 SINGLE n 1.092 0.0100 0.973 0.0171 +OWW C21 H11 SINGLE n 1.092 0.0100 0.973 0.0171 +OWW C21 H12 SINGLE n 1.092 0.0100 0.973 0.0171 +OWW C27 H13 SINGLE n 1.085 0.0150 0.943 0.0163 +OWW C28 H14 SINGLE n 1.085 0.0150 0.948 0.0134 +OWW C29 H15 SINGLE n 1.085 0.0150 0.942 0.0169 +OWW C32 H16 SINGLE n 1.085 0.0150 0.944 0.0143 +OWW C33 H17 SINGLE n 1.085 0.0150 0.944 0.0180 +OWW C34 H18 SINGLE n 1.085 0.0150 0.944 0.0170 +OWW C35 H19 SINGLE n 1.085 0.0150 0.944 0.0180 +OWW C36 H20 SINGLE n 1.085 0.0150 0.944 0.0143 +OWW C37 H21 SINGLE n 1.085 0.0150 0.944 0.0143 +OWW C38 H22 SINGLE n 1.085 0.0150 0.942 0.0174 +OWW N13 H23 SINGLE n 1.013 0.0120 0.868 0.0200 +OWW N25 H24 SINGLE n 1.013 0.0120 0.886 0.0200 +OWW N25 H25 SINGLE n 1.013 0.0120 0.886 0.0200 +OWW O23 H26 SINGLE n 0.972 0.0180 0.902 0.0200 loop_ _chem_comp_angle.comp_id @@ -168,115 +238,115 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OWW C19 C18 C17 177.148 2.11 +OWW C19 C18 C17 180.000 3.00 OWW C20 C19 C18 180.000 3.00 -OWW C16 C17 C18 120.510 1.50 -OWW C16 C17 C27 119.054 1.50 -OWW C18 C17 C27 120.437 1.50 -OWW C31 C10 C09 111.144 1.76 -OWW C31 C10 C11 112.726 1.52 -OWW C31 C10 H1 106.754 1.50 -OWW C09 C10 C11 112.726 1.52 -OWW C09 C10 H1 106.754 1.50 -OWW C11 C10 H1 106.788 1.50 -OWW C10 C11 C12 111.094 2.85 -OWW C10 C11 H2 108.952 1.50 -OWW C10 C11 H3 108.952 1.50 -OWW C12 C11 H2 108.805 1.50 -OWW C12 C11 H3 108.805 1.50 -OWW H2 C11 H3 107.715 1.50 -OWW C15 C16 C17 120.413 1.50 -OWW C15 C16 H4 119.835 1.50 -OWW C17 C16 H4 119.752 1.50 -OWW C14 C15 C16 120.328 2.64 -OWW C14 C15 C29 120.100 2.80 -OWW C16 C15 C29 119.572 1.50 -OWW O30 C14 N13 122.164 1.50 -OWW O30 C14 C15 120.968 1.50 -OWW N13 C14 C15 116.868 1.50 -OWW C11 C12 N13 112.211 1.50 -OWW C11 C12 H5 109.099 1.50 -OWW C11 C12 H6 109.099 1.50 -OWW N13 C12 H5 109.020 1.50 -OWW N13 C12 H6 109.020 1.50 -OWW H5 C12 H6 107.877 1.50 -OWW F04 C02 O05 111.622 2.31 -OWW F04 C02 F01 107.218 1.66 -OWW F04 C02 F03 107.218 1.66 -OWW O05 C02 F01 111.622 2.31 -OWW O05 C02 F03 111.622 2.31 -OWW F01 C02 F03 107.218 1.66 -OWW C38 C06 O05 120.140 1.84 -OWW C38 C06 C07 119.720 1.50 -OWW O05 C06 C07 120.140 1.84 -OWW C06 C07 C08 119.587 1.50 -OWW C06 C07 H7 120.188 1.50 -OWW C08 C07 H7 120.225 1.50 -OWW C09 C08 C07 121.506 1.50 -OWW C09 C08 H8 119.368 1.50 -OWW C07 C08 H8 119.126 1.50 -OWW C10 C09 C37 120.952 1.77 -OWW C10 C09 C08 120.952 1.77 -OWW C37 C09 C08 118.095 1.50 -OWW C19 C20 N22 111.532 1.60 -OWW C19 C20 C21 110.326 2.62 -OWW C19 C20 H9 109.370 1.50 -OWW N22 C20 C21 111.308 2.28 -OWW N22 C20 H9 109.172 1.50 -OWW C21 C20 H9 109.365 1.50 -OWW C20 C21 H10 109.548 1.50 -OWW C20 C21 H11 109.548 1.50 -OWW C20 C21 H12 109.548 1.50 -OWW H10 C21 H11 109.386 1.50 -OWW H10 C21 H12 109.386 1.50 -OWW H11 C21 H12 109.386 1.50 -OWW N22 C24 N25 116.846 3.00 -OWW N22 C24 O26 122.196 1.98 -OWW N25 C24 O26 120.957 1.50 -OWW C17 C27 C28 120.311 1.50 -OWW C17 C27 H13 119.873 1.50 -OWW C28 C27 H13 119.816 1.50 -OWW C29 C28 C27 120.238 1.50 -OWW C29 C28 H14 119.881 1.50 -OWW C27 C28 H14 119.881 1.50 -OWW C15 C29 C28 120.412 1.50 -OWW C15 C29 H15 119.868 1.50 -OWW C28 C29 H15 119.719 1.50 -OWW C36 C31 C32 118.258 1.50 -OWW C36 C31 C10 120.871 1.77 -OWW C32 C31 C10 120.871 1.77 -OWW C33 C32 C31 120.763 1.50 -OWW C33 C32 H16 119.648 1.50 -OWW C31 C32 H16 119.589 1.50 -OWW C34 C33 C32 120.166 1.50 -OWW C34 C33 H17 119.962 1.50 -OWW C32 C33 H17 119.872 1.50 -OWW C35 C34 C33 119.884 1.50 -OWW C35 C34 H18 120.058 1.50 -OWW C33 C34 H18 120.058 1.50 -OWW C34 C35 C36 120.166 1.50 -OWW C34 C35 H19 119.962 1.50 -OWW C36 C35 H19 119.872 1.50 -OWW C35 C36 C31 120.763 1.50 -OWW C35 C36 H20 119.648 1.50 -OWW C31 C36 H20 119.589 1.50 -OWW C38 C37 C09 121.506 1.50 -OWW C38 C37 H21 119.126 1.50 -OWW C09 C37 H21 119.368 1.50 -OWW C37 C38 C06 119.587 1.50 -OWW C37 C38 H22 120.225 1.50 -OWW C06 C38 H22 120.188 1.50 -OWW C12 N13 C14 121.796 1.50 -OWW C12 N13 H23 118.813 1.50 -OWW C14 N13 H23 119.379 1.77 -OWW O23 N22 C20 114.417 3.00 -OWW O23 N22 C24 121.147 2.14 -OWW C20 N22 C24 124.436 2.35 -OWW C24 N25 H24 119.802 2.52 -OWW C24 N25 H25 119.802 2.52 -OWW H24 N25 H25 120.396 2.62 -OWW C06 O05 C02 117.389 1.50 -OWW N22 O23 H26 106.835 3.00 +OWW C16 C17 C18 119.990 1.50 +OWW C16 C17 C27 119.319 1.50 +OWW C18 C17 C27 120.691 1.50 +OWW C31 C10 C09 110.593 1.50 +OWW C31 C10 C11 111.639 1.50 +OWW C31 C10 H1 106.957 1.50 +OWW C09 C10 C11 111.639 1.50 +OWW C09 C10 H1 106.957 1.50 +OWW C11 C10 H1 106.997 1.50 +OWW C10 C11 C12 113.627 2.30 +OWW C10 C11 H2 109.241 1.50 +OWW C10 C11 H3 109.241 1.50 +OWW C12 C11 H2 108.801 1.50 +OWW C12 C11 H3 108.801 1.50 +OWW H2 C11 H3 108.553 1.50 +OWW C15 C16 C17 120.609 1.50 +OWW C15 C16 H4 119.709 1.50 +OWW C17 C16 H4 119.682 1.50 +OWW C14 C15 C16 120.320 3.00 +OWW C14 C15 C29 120.228 3.00 +OWW C16 C15 C29 119.452 1.50 +OWW O30 C14 N13 122.121 1.50 +OWW O30 C14 C15 120.935 1.50 +OWW N13 C14 C15 116.944 1.50 +OWW C11 C12 N13 112.278 3.00 +OWW C11 C12 H5 109.155 1.50 +OWW C11 C12 H6 109.155 1.50 +OWW N13 C12 H5 109.047 1.50 +OWW N13 C12 H6 109.047 1.50 +OWW H5 C12 H6 107.932 1.94 +OWW F04 C02 O05 111.769 3.00 +OWW F04 C02 F01 107.026 3.00 +OWW F04 C02 F03 107.026 3.00 +OWW O05 C02 F01 111.769 3.00 +OWW O05 C02 F03 111.769 3.00 +OWW F01 C02 F03 107.026 3.00 +OWW C38 C06 O05 120.113 3.00 +OWW C38 C06 C07 119.774 1.50 +OWW O05 C06 C07 120.113 3.00 +OWW C06 C07 C08 119.634 1.50 +OWW C06 C07 H7 120.159 1.50 +OWW C08 C07 H7 120.207 1.50 +OWW C09 C08 C07 121.504 1.50 +OWW C09 C08 H8 119.336 1.50 +OWW C07 C08 H8 119.159 1.50 +OWW C10 C09 C37 121.025 3.00 +OWW C10 C09 C08 121.025 3.00 +OWW C37 C09 C08 117.950 1.50 +OWW C19 C20 N22 111.971 2.90 +OWW C19 C20 C21 110.534 3.00 +OWW C19 C20 H9 108.293 3.00 +OWW N22 C20 C21 111.258 3.00 +OWW N22 C20 H9 109.162 1.50 +OWW C21 C20 H9 108.829 3.00 +OWW C20 C21 H10 111.239 3.00 +OWW C20 C21 H11 111.239 3.00 +OWW C20 C21 H12 111.239 3.00 +OWW H10 C21 H11 109.365 1.60 +OWW H10 C21 H12 109.365 1.60 +OWW H11 C21 H12 109.365 1.60 +OWW N22 C24 N25 118.117 1.50 +OWW N22 C24 O26 118.947 1.50 +OWW N25 C24 O26 122.936 1.98 +OWW C17 C27 C28 120.107 1.50 +OWW C17 C27 H13 119.967 1.50 +OWW C28 C27 H13 119.926 1.50 +OWW C29 C28 C27 120.211 1.50 +OWW C29 C28 H14 119.890 1.50 +OWW C27 C28 H14 119.890 1.50 +OWW C15 C29 C28 120.312 1.50 +OWW C15 C29 H15 119.913 1.50 +OWW C28 C29 H15 119.775 1.50 +OWW C36 C31 C32 118.056 1.50 +OWW C36 C31 C10 120.972 3.00 +OWW C32 C31 C10 120.972 3.00 +OWW C33 C32 C31 120.865 1.50 +OWW C33 C32 H16 119.639 1.50 +OWW C31 C32 H16 119.496 1.50 +OWW C34 C33 C32 120.173 1.50 +OWW C34 C33 H17 119.968 1.50 +OWW C32 C33 H17 119.858 1.50 +OWW C35 C34 C33 119.866 1.50 +OWW C35 C34 H18 120.067 1.50 +OWW C33 C34 H18 120.067 1.50 +OWW C34 C35 C36 120.173 1.50 +OWW C34 C35 H19 119.968 1.50 +OWW C36 C35 H19 119.858 1.50 +OWW C35 C36 C31 120.865 1.50 +OWW C35 C36 H20 119.639 1.50 +OWW C31 C36 H20 119.496 1.50 +OWW C38 C37 C09 121.504 1.50 +OWW C38 C37 H21 119.159 1.50 +OWW C09 C37 H21 119.336 1.50 +OWW C37 C38 C06 119.634 1.50 +OWW C37 C38 H22 120.207 1.50 +OWW C06 C38 H22 120.159 1.50 +OWW C12 N13 C14 122.183 1.75 +OWW C12 N13 H23 118.205 3.00 +OWW C14 N13 H23 119.612 3.00 +OWW O23 N22 C20 116.222 3.00 +OWW O23 N22 C24 118.245 3.00 +OWW C20 N22 C24 125.533 3.00 +OWW C24 N25 H24 119.843 1.50 +OWW C24 N25 H25 119.843 1.50 +OWW H24 N25 H25 120.314 3.00 +OWW C06 O05 C02 118.213 3.00 +OWW N22 O23 H26 106.516 3.00 loop_ _chem_comp_tor.comp_id @@ -288,39 +358,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -OWW other_tor_1 C17 C18 C19 C20 180.000 10.0 1 -OWW other_tor_2 C19 C18 C17 C16 90.000 10.0 1 -OWW const_67 O05 C06 C07 C08 180.000 10.0 2 -OWW const_sp2_sp2_3 O05 C06 C38 C37 180.000 5.0 2 -OWW sp2_sp2_9 C38 C06 O05 C02 180.000 5.0 2 -OWW const_17 C06 C07 C08 C09 0.000 10.0 2 -OWW const_14 C07 C08 C09 C10 180.000 10.0 2 -OWW const_11 C10 C09 C37 C38 180.000 10.0 2 -OWW sp3_sp3_22 C19 C20 C21 H10 180.000 10.0 3 -OWW sp2_sp3_21 O23 N22 C20 C19 0.000 10.0 6 -OWW sp2_sp2_12 N25 C24 N22 O23 0.000 5.0 2 -OWW sp2_sp2_15 N22 C24 N25 H24 180.000 5.0 2 -OWW const_37 C17 C27 C28 C29 0.000 10.0 2 -OWW const_33 C27 C28 C29 C15 0.000 10.0 2 -OWW const_63 C10 C31 C32 C33 180.000 10.0 2 -OWW const_43 C10 C31 C36 C35 180.000 10.0 2 -OWW const_57 C31 C32 C33 C34 0.000 10.0 2 -OWW const_53 C32 C33 C34 C35 0.000 10.0 2 -OWW const_49 C33 C34 C35 C36 0.000 10.0 2 -OWW const_45 C34 C35 C36 C31 0.000 10.0 2 -OWW const_sp2_sp2_5 C09 C37 C38 C06 0.000 5.0 2 -OWW const_71 C18 C17 C27 C28 180.000 10.0 2 -OWW const_22 C15 C16 C17 C18 180.000 10.0 2 -OWW sp2_sp3_8 C37 C09 C10 C11 -90.000 10.0 6 -OWW sp2_sp3_2 C36 C31 C10 C11 -90.000 10.0 6 -OWW sp3_sp3_1 C31 C10 C11 C12 180.000 10.0 3 -OWW sp3_sp3_10 C10 C11 C12 N13 180.000 10.0 3 -OWW const_27 C14 C15 C16 C17 180.000 10.0 2 -OWW const_31 C14 C15 C29 C28 180.000 10.0 2 -OWW sp2_sp2_7 O30 C14 C15 C16 0.000 5.0 2 -OWW sp2_sp2_3 O30 C14 N13 C12 0.000 5.0 2 -OWW sp2_sp3_14 C14 N13 C12 C11 120.000 10.0 6 -OWW sp3_sp3_19 F04 C02 O05 C06 180.000 10.0 3 +OWW const_0 O05 C06 C07 C08 180.000 0.0 1 +OWW const_1 O05 C06 C38 C37 180.000 0.0 1 +OWW sp2_sp2_1 C38 C06 O05 C02 180.000 5.0 2 +OWW const_2 C06 C07 C08 C09 0.000 0.0 1 +OWW const_3 C07 C08 C09 C10 180.000 0.0 1 +OWW const_4 C10 C09 C37 C38 180.000 0.0 1 +OWW sp3_sp3_1 C19 C20 C21 H10 180.000 10.0 3 +OWW sp2_sp3_1 O23 N22 C20 C19 0.000 20.0 6 +OWW sp2_sp2_2 N25 C24 N22 O23 0.000 5.0 2 +OWW sp2_sp2_3 N22 C24 N25 H24 180.000 5.0 2 +OWW const_5 C17 C27 C28 C29 0.000 0.0 1 +OWW const_6 C27 C28 C29 C15 0.000 0.0 1 +OWW const_7 C10 C31 C32 C33 180.000 0.0 1 +OWW const_8 C10 C31 C36 C35 180.000 0.0 1 +OWW const_9 C31 C32 C33 C34 0.000 0.0 1 +OWW const_10 C32 C33 C34 C35 0.000 0.0 1 +OWW const_11 C33 C34 C35 C36 0.000 0.0 1 +OWW const_12 C34 C35 C36 C31 0.000 0.0 1 +OWW const_13 C09 C37 C38 C06 0.000 0.0 1 +OWW const_14 C18 C17 C27 C28 180.000 0.0 1 +OWW const_15 C15 C16 C17 C18 180.000 0.0 1 +OWW sp2_sp3_2 C37 C09 C10 C11 -90.000 20.0 6 +OWW sp2_sp3_3 C36 C31 C10 C11 -90.000 20.0 6 +OWW sp3_sp3_2 C31 C10 C11 C12 180.000 10.0 3 +OWW sp3_sp3_3 C10 C11 C12 N13 180.000 10.0 3 +OWW const_16 C14 C15 C16 C17 180.000 0.0 1 +OWW const_17 C14 C15 C29 C28 180.000 0.0 1 +OWW sp2_sp2_4 O30 C14 C15 C16 0.000 5.0 2 +OWW sp2_sp2_5 O30 C14 N13 C12 0.000 5.0 2 +OWW sp2_sp3_4 C14 N13 C12 C11 120.000 20.0 6 +OWW sp2_sp3_5 F04 C02 O05 C06 180.000 20.0 3 loop_ _chem_comp_chir.comp_id @@ -331,8 +399,8 @@ _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign OWW chir_1 C10 C09 C31 C11 positive -OWW chir_2 C02 F04 F01 F03 both -OWW chir_3 C20 N22 C19 C21 negative +OWW chir_2 C20 N22 C19 C21 negative +OWW chir_3 C02 F04 F01 F03 both loop_ _chem_comp_plane_atom.comp_id @@ -348,8 +416,8 @@ OWW plan-1 C37 0.020 OWW plan-1 C38 0.020 OWW plan-1 H21 0.020 OWW plan-1 H22 0.020 -OWW plan-1 H7 0.020 -OWW plan-1 H8 0.020 +OWW plan-1 H7 0.020 +OWW plan-1 H8 0.020 OWW plan-1 O05 0.020 OWW plan-2 C14 0.020 OWW plan-2 C15 0.020 @@ -362,7 +430,7 @@ OWW plan-2 C29 0.020 OWW plan-2 H13 0.020 OWW plan-2 H14 0.020 OWW plan-2 H15 0.020 -OWW plan-2 H4 0.020 +OWW plan-2 H4 0.020 OWW plan-3 C10 0.020 OWW plan-3 C31 0.020 OWW plan-3 C32 0.020 @@ -396,25 +464,49 @@ OWW plan-8 H24 0.020 OWW plan-8 H25 0.020 OWW plan-8 N25 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +OWW ring-1 C06 YES +OWW ring-1 C07 YES +OWW ring-1 C08 YES +OWW ring-1 C09 YES +OWW ring-1 C37 YES +OWW ring-1 C38 YES +OWW ring-2 C17 YES +OWW ring-2 C16 YES +OWW ring-2 C15 YES +OWW ring-2 C27 YES +OWW ring-2 C28 YES +OWW ring-2 C29 YES +OWW ring-3 C31 YES +OWW ring-3 C32 YES +OWW ring-3 C33 YES +OWW ring-3 C34 YES +OWW ring-3 C35 YES +OWW ring-3 C36 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -OWW InChI InChI 1.03 InChI=1S/C28H26F3N3O4/c1-19(34(37)27(32)36)10-11-20-6-5-9-23(18-20)26(35)33-17-16-25(21-7-3-2-4-8-21)22-12-14-24(15-13-22)38-28(29,30)31/h2-9,12-15,18-19,25,37H,16-17H2,1H3,(H2,32,36)(H,33,35)/t19-,25+/m1/s1 -OWW InChIKey InChI 1.03 HQXPQGGUDYBGKG-CLOONOSVSA-N -OWW SMILES_CANONICAL CACTVS 3.385 C[C@H](C#Cc1cccc(c1)C(=O)NCC[C@@H](c2ccccc2)c3ccc(OC(F)(F)F)cc3)N(O)C(N)=O -OWW SMILES CACTVS 3.385 C[CH](C#Cc1cccc(c1)C(=O)NCC[CH](c2ccccc2)c3ccc(OC(F)(F)F)cc3)N(O)C(N)=O -OWW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@H](C#Cc1cccc(c1)C(=O)NCC[C@@H](c2ccccc2)c3ccc(cc3)OC(F)(F)F)N(C(=O)N)O -OWW SMILES "OpenEye OEToolkits" 2.0.7 CC(C#Cc1cccc(c1)C(=O)NCCC(c2ccccc2)c3ccc(cc3)OC(F)(F)F)N(C(=O)N)O +OWW InChI InChI 1.03 "InChI=1S/C28H26F3N3O4/c1-19(34(37)27(32)36)10-11-20-6-5-9-23(18-20)26(35)33-17-16-25(21-7-3-2-4-8-21)22-12-14-24(15-13-22)38-28(29,30)31/h2-9,12-15,18-19,25,37H,16-17H2,1H3,(H2,32,36)(H,33,35)/t19-,25+/m1/s1" +OWW InChIKey InChI 1.03 HQXPQGGUDYBGKG-CLOONOSVSA-N +OWW SMILES_CANONICAL CACTVS 3.385 "C[C@H](C#Cc1cccc(c1)C(=O)NCC[C@@H](c2ccccc2)c3ccc(OC(F)(F)F)cc3)N(O)C(N)=O" +OWW SMILES CACTVS 3.385 "C[CH](C#Cc1cccc(c1)C(=O)NCC[CH](c2ccccc2)c3ccc(OC(F)(F)F)cc3)N(O)C(N)=O" +OWW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](C#Cc1cccc(c1)C(=O)NCC[C@@H](c2ccccc2)c3ccc(cc3)OC(F)(F)F)N(C(=O)N)O" +OWW SMILES "OpenEye OEToolkits" 2.0.7 "CC(C#Cc1cccc(c1)C(=O)NCCC(c2ccccc2)c3ccc(cc3)OC(F)(F)F)N(C(=O)N)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -OWW acedrg 243 "dictionary generator" -OWW acedrg_database 11 "data source" -OWW rdkit 2017.03.2 "Chemoinformatics tool" -OWW refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OWW acedrg 326 "dictionary generator" +OWW acedrg_database 12 "data source" +OWW rdkit 2023.03.3 "Chemoinformatics tool" +OWW servalcat 0.4.120 'optimization tool' diff --git a/o/OXW.cif b/o/OXW.cif index fe57549f2..9b98abb5b 100644 --- a/o/OXW.cif +++ b/o/OXW.cif @@ -7,133 +7,189 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -OXW OXW 5-fluoranyl-2-[5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]benzenecarbonitrile NON-POLYMER 50 31 . +OXW OXW "5-fluoranyl-2-[5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]benzenecarbonitrile" NON-POLYMER 50 31 . data_comp_OXW loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OXW C1 C CR6 0 25.320 2.043 -64.539 -OXW C3 C CR16 0 27.387 1.306 -65.267 -OXW N6 N NRD6 0 25.712 2.175 -63.252 -OXW C9 C CR6 0 27.209 2.273 -60.538 -OXW C10 C CR6 0 27.226 1.380 -59.442 -OXW C11 C CR16 0 26.752 1.818 -58.197 -OXW C12 C CR6 0 26.269 3.101 -58.074 -OXW C13 C CR16 0 26.231 3.979 -59.125 -OXW C14 C CR16 0 26.697 3.560 -60.366 -OXW C19 C CR15 0 22.145 4.074 -64.553 -OXW C22 C CH1 0 21.697 4.570 -61.016 -OXW C24 C CH2 0 20.107 5.848 -59.564 -OXW N25 N NT 0 19.922 4.661 -58.708 -OXW C27 C CH2 0 21.501 3.361 -60.105 -OXW C30 C CSP 0 27.727 0.035 -59.560 -OXW N2 N NRD6 0 26.117 1.618 -65.547 -OXW C4 C CR56 0 27.877 1.415 -63.969 -OXW C5 C CR56 0 26.989 1.853 -63.021 -OXW N7 N NR5 0 27.656 1.881 -61.833 -OXW N8 N NRD5 0 29.084 1.188 -63.343 -OXW N15 N NRD5 0 28.956 1.474 -62.076 -OXW N16 N NR5 0 22.087 4.156 -62.381 -OXW C17 C CR15 0 23.044 3.278 -62.692 -OXW C18 C CR5 0 23.117 3.187 -64.076 -OXW N20 N NRD5 0 21.526 4.665 -63.528 -OXW N21 N NH1 0 23.994 2.367 -64.821 -OXW C23 C CH2 0 20.460 5.462 -60.997 -OXW C26 C CH2 0 21.124 3.811 -58.699 -OXW C28 C CH3 0 19.529 5.045 -57.325 -OXW F29 F F 0 25.813 3.514 -56.860 -OXW N31 N NSP 0 28.164 -1.023 -59.657 -OXW H1 H H 0 27.953 1.010 -65.958 -OXW H2 H H 0 26.767 1.235 -57.455 -OXW H3 H H 0 25.896 4.850 -59.009 -OXW H4 H H 0 26.676 4.153 -61.095 -OXW H5 H H 0 21.935 4.250 -65.462 -OXW H6 H H 0 22.448 5.092 -60.663 -OXW H7 H H 0 19.287 6.373 -59.566 -OXW H8 H H 0 20.817 6.401 -59.194 -OXW H10 H H 0 22.320 2.845 -60.067 -OXW H11 H H 0 20.801 2.796 -60.467 -OXW H12 H H 0 23.569 2.802 -62.072 -OXW H13 H H 0 23.656 2.021 -65.551 -OXW H14 H H 0 19.716 4.990 -61.402 -OXW H15 H H 0 20.632 6.264 -61.515 -OXW H16 H H 0 20.960 3.028 -58.145 -OXW H17 H H 0 21.866 4.306 -58.310 -OXW H18 H H 0 20.184 4.711 -56.684 -OXW H19 H H 0 18.657 4.659 -57.120 -OXW H20 H H 0 19.475 6.015 -57.248 +OXW C1 C1 C CR6 0 25.443 2.352 -64.629 +OXW C3 C2 C CR16 0 27.388 1.235 -65.216 +OXW N6 N1 N N20 0 25.736 2.379 -63.323 +OXW C9 C3 C CR6 0 27.030 2.164 -60.465 +OXW C10 C4 C CR6 0 27.203 1.410 -59.290 +OXW C11 C5 C CR16 0 26.733 1.906 -58.066 +OXW C12 C6 C CR6 0 26.082 3.106 -58.039 +OXW C13 C7 C CR16 0 25.867 3.852 -59.159 +OXW C14 C8 C CR16 0 26.314 3.367 -60.379 +OXW C19 C9 C CR15 0 22.002 3.973 -64.596 +OXW C22 C10 C CH1 0 21.702 4.698 -61.117 +OXW C24 C11 C CH2 0 19.931 5.741 -59.644 +OXW N25 N2 N N30 0 19.999 4.560 -58.736 +OXW C27 C12 C CH2 0 21.775 3.513 -60.138 +OXW C30 C13 C CSP 0 27.883 0.142 -59.305 +OXW N2 N3 N N20 0 26.233 1.803 -65.579 +OXW C4 C14 C CR56 0 27.778 1.226 -63.880 +OXW C5 C15 C CR56 0 26.900 1.833 -62.982 +OXW N7 N4 N NH0 0 27.452 1.684 -61.748 +OXW N8 N5 N N20 0 28.859 0.763 -63.166 +OXW N15 N6 N N20 0 28.680 1.064 -61.911 +OXW N16 N7 N NH0 0 22.118 4.279 -62.476 +OXW C17 C16 C CR15 0 23.278 3.728 -62.841 +OXW C18 C17 C CR5 0 23.251 3.495 -64.196 +OXW N20 N8 N N20 0 21.318 4.444 -63.561 +OXW N21 N9 N NH1 0 24.243 2.924 -65.008 +OXW C23 C18 C CH2 0 20.325 5.381 -61.074 +OXW C26 C19 C CH2 0 21.342 3.915 -58.733 +OXW C28 C20 C CH3 0 19.537 4.893 -57.340 +OXW F29 F1 F F 0 25.630 3.576 -56.841 +OXW N31 N10 N NSP 0 28.422 -0.866 -59.316 +OXW H1 H1 H H 0 27.954 0.854 -65.874 +OXW H2 H2 H H 0 26.866 1.417 -57.282 +OXW H3 H3 H H 0 25.416 4.675 -59.108 +OXW H4 H4 H H 0 26.183 3.887 -61.151 +OXW H5 H5 H H 0 21.659 3.964 -65.482 +OXW H6 H6 H H 0 22.362 5.360 -60.818 +OXW H7 H7 H H 0 19.021 6.091 -59.649 +OXW H8 H8 H H 0 20.521 6.446 -59.314 +OXW H10 H10 H H 0 22.684 3.176 -60.105 +OXW H11 H11 H H 0 21.205 2.796 -60.457 +OXW H12 H12 H H 0 23.971 3.528 -62.239 +OXW H13 H13 H H 0 24.065 2.942 -65.858 +OXW H14 H14 H H 0 19.656 4.788 -61.449 +OXW H15 H15 H H 0 20.347 6.187 -61.613 +OXW H16 H16 H H 0 22.003 4.527 -58.355 +OXW H17 H17 H H 0 21.317 3.117 -58.173 +OXW H18 H18 H H 0 20.128 5.572 -56.943 +OXW H19 H19 H H 0 19.554 4.084 -56.782 +OXW H20 H20 H H 0 18.619 5.239 -57.369 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OXW C1 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(NC[5a]H){1|C<3>,1|H<1>,1|N<3>} +OXW C3 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(H){2|N<2>,2|N<3>} +OXW N6 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){2|C<3>,2|N<2>} +OXW C9 C[6a](N[5a]C[5a,6a]N[5a])(C[6a]C[6a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>,2|N<2>} +OXW C10 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CN){1|F<1>,1|H<1>,1|N<2>,2|C<3>} +OXW C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<3>,1|H<1>,1|N<3>} +OXW C12 C[6a](C[6a]C[6a]H)2(F){1|C<2>,1|C<3>,1|H<1>} +OXW C13 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +OXW C14 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|C<2>,1|F<1>,1|N<2>,2|C<3>} +OXW C19 C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<4>,1|H<1>} +OXW C22 C[6](N[5a]C[5a]N[5a])(C[6]C[6]HH)2(H){1|N<3>,2|C<3>,5|H<1>} +OXW C24 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +OXW N25 N[6](C[6]C[6]HH)2(CH3){1|C<4>,4|H<1>} +OXW C27 C[6](C[6]N[5a]C[6]H)(C[6]N[6]HH)(H)2{1|C<3>,1|N<2>,2|C<4>,2|H<1>} +OXW C30 C(C[6a]C[6a]2)(N) +OXW N2 N[6a](C[6a]C[5a,6a]H)(C[6a]N[6a]N){1|C<3>,1|N<2>} +OXW C4 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]H)(N[5a]N[5a]){2|C<3>} +OXW C5 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[6a]N[5a])(N[6a]C[6a]){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +OXW N7 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<2>,1|H<1>,4|C<3>} +OXW N8 N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|C<3>,1|H<1>,2|N<2>} +OXW N15 N[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]){1|N<2>,3|C<3>} +OXW N16 N[5a](C[5a]C[5a]H)(C[6]C[6]2H)(N[5a]C[5a]){1|N<3>,2|C<4>,5|H<1>} +OXW C17 C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]N)(H){2|C<4>,2|H<1>} +OXW C18 C[5a](C[5a]N[5a]H)2(NC[6a]H){1|C<4>} +OXW N20 N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H){1|N<3>,2|C<4>,2|H<1>} +OXW N21 N(C[5a]C[5a]2)(C[6a]N[6a]2)(H) +OXW C23 C[6](C[6]N[5a]C[6]H)(C[6]N[6]HH)(H)2{1|C<3>,1|N<2>,2|C<4>,2|H<1>} +OXW C26 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +OXW C28 C(N[6]C[6]2)(H)3 +OXW F29 F(C[6a]C[6a]2) +OXW N31 N(CC[6a]) +OXW H1 H(C[6a]C[5a,6a]N[6a]) +OXW H2 H(C[6a]C[6a]2) +OXW H3 H(C[6a]C[6a]2) +OXW H4 H(C[6a]C[6a]2) +OXW H5 H(C[5a]C[5a]N[5a]) +OXW H6 H(C[6]N[5a]C[6]2) +OXW H7 H(C[6]C[6]N[6]H) +OXW H8 H(C[6]C[6]N[6]H) +OXW H10 H(C[6]C[6]2H) +OXW H11 H(C[6]C[6]2H) +OXW H12 H(C[5a]C[5a]N[5a]) +OXW H13 H(NC[5a]C[6a]) +OXW H14 H(C[6]C[6]2H) +OXW H15 H(C[6]C[6]2H) +OXW H16 H(C[6]C[6]N[6]H) +OXW H17 H(C[6]C[6]N[6]H) +OXW H18 H(CN[6]HH) +OXW H19 H(CN[6]HH) +OXW H20 H(CN[6]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OXW C3 N2 DOUBLE y 1.329 0.0100 1.329 0.0100 -OXW C1 N2 SINGLE y 1.343 0.0119 1.343 0.0119 -OXW C3 C4 SINGLE y 1.385 0.0122 1.385 0.0122 -OXW C1 N21 SINGLE n 1.369 0.0200 1.369 0.0200 -OXW C18 N21 SINGLE n 1.401 0.0149 1.401 0.0149 -OXW C19 C18 SINGLE y 1.396 0.0200 1.396 0.0200 -OXW C19 N20 DOUBLE y 1.330 0.0126 1.330 0.0126 -OXW C1 N6 DOUBLE y 1.340 0.0177 1.340 0.0177 -OXW C17 C18 DOUBLE y 1.390 0.0200 1.390 0.0200 -OXW C4 N8 SINGLE y 1.377 0.0100 1.377 0.0100 -OXW C4 C5 DOUBLE y 1.385 0.0165 1.385 0.0165 -OXW N16 N20 SINGLE y 1.370 0.0137 1.370 0.0137 -OXW N6 C5 SINGLE y 1.339 0.0115 1.339 0.0115 -OXW N8 N15 DOUBLE y 1.300 0.0100 1.300 0.0100 -OXW C5 N7 SINGLE y 1.368 0.0100 1.368 0.0100 -OXW N16 C17 SINGLE y 1.348 0.0200 1.348 0.0200 +OXW C3 N2 DOUBLE y 1.334 0.0100 1.334 0.0100 +OXW C1 N2 SINGLE y 1.347 0.0117 1.347 0.0117 +OXW C3 C4 SINGLE y 1.389 0.0155 1.389 0.0155 +OXW C1 N21 SINGLE n 1.368 0.0127 1.368 0.0127 +OXW C18 N21 SINGLE n 1.370 0.0200 1.370 0.0200 +OXW C19 C18 SINGLE y 1.393 0.0200 1.393 0.0200 +OXW C19 N20 DOUBLE y 1.322 0.0100 1.322 0.0100 +OXW C1 N6 DOUBLE y 1.342 0.0166 1.342 0.0166 +OXW C17 C18 DOUBLE y 1.375 0.0100 1.375 0.0100 +OXW C4 N8 SINGLE y 1.377 0.0100 1.377 0.0100 +OXW C4 C5 DOUBLE y 1.402 0.0100 1.402 0.0100 +OXW N16 N20 SINGLE y 1.353 0.0111 1.353 0.0111 +OXW N6 C5 SINGLE y 1.344 0.0157 1.344 0.0157 +OXW N8 N15 DOUBLE y 1.300 0.0100 1.300 0.0100 +OXW C5 N7 SINGLE y 1.357 0.0100 1.357 0.0100 +OXW N16 C17 SINGLE y 1.347 0.0200 1.347 0.0200 OXW C22 N16 SINGLE n 1.473 0.0100 1.473 0.0100 -OXW N7 N15 SINGLE y 1.381 0.0100 1.381 0.0100 -OXW C9 N7 SINGLE n 1.423 0.0100 1.423 0.0100 -OXW C22 C23 SINGLE n 1.524 0.0100 1.524 0.0100 -OXW C22 C27 SINGLE n 1.524 0.0100 1.524 0.0100 -OXW C24 C23 SINGLE n 1.523 0.0100 1.523 0.0100 -OXW C9 C14 SINGLE y 1.385 0.0135 1.385 0.0135 -OXW C9 C10 DOUBLE y 1.407 0.0100 1.407 0.0100 -OXW C13 C14 DOUBLE y 1.385 0.0100 1.385 0.0100 -OXW C27 C26 SINGLE n 1.523 0.0100 1.523 0.0100 +OXW N7 N15 SINGLE y 1.381 0.0100 1.381 0.0100 +OXW C9 N7 SINGLE n 1.423 0.0100 1.423 0.0100 +OXW C22 C23 SINGLE n 1.518 0.0155 1.518 0.0155 +OXW C22 C27 SINGLE n 1.518 0.0155 1.518 0.0155 +OXW C24 C23 SINGLE n 1.519 0.0100 1.519 0.0100 +OXW C9 C14 SINGLE y 1.396 0.0100 1.396 0.0100 +OXW C9 C10 DOUBLE y 1.400 0.0100 1.400 0.0100 +OXW C13 C14 DOUBLE y 1.386 0.0100 1.386 0.0100 +OXW C27 C26 SINGLE n 1.519 0.0100 1.519 0.0100 OXW C24 N25 SINGLE n 1.466 0.0134 1.466 0.0134 -OXW C10 C30 SINGLE n 1.440 0.0102 1.440 0.0102 -OXW C10 C11 SINGLE y 1.399 0.0124 1.399 0.0124 -OXW C30 N31 TRIPLE n 1.149 0.0200 1.149 0.0200 -OXW C12 C13 SINGLE y 1.367 0.0111 1.367 0.0111 +OXW C10 C30 SINGLE n 1.439 0.0100 1.439 0.0100 +OXW C10 C11 SINGLE y 1.401 0.0104 1.401 0.0104 +OXW C30 N31 TRIPLE n 1.143 0.0104 1.143 0.0104 +OXW C12 C13 SINGLE y 1.368 0.0119 1.368 0.0119 OXW N25 C26 SINGLE n 1.466 0.0134 1.466 0.0134 OXW N25 C28 SINGLE n 1.469 0.0198 1.469 0.0198 -OXW C11 C12 DOUBLE y 1.375 0.0112 1.375 0.0112 -OXW C12 F29 SINGLE n 1.361 0.0100 1.361 0.0100 -OXW C3 H1 SINGLE n 1.082 0.0130 0.941 0.0200 -OXW C11 H2 SINGLE n 1.082 0.0130 0.944 0.0200 -OXW C13 H3 SINGLE n 1.082 0.0130 0.940 0.0138 -OXW C14 H4 SINGLE n 1.082 0.0130 0.940 0.0155 -OXW C19 H5 SINGLE n 1.082 0.0130 0.949 0.0120 -OXW C22 H6 SINGLE n 1.089 0.0100 0.980 0.0153 -OXW C24 H7 SINGLE n 1.089 0.0100 0.973 0.0129 -OXW C24 H8 SINGLE n 1.089 0.0100 0.973 0.0129 -OXW C27 H10 SINGLE n 1.089 0.0100 0.970 0.0117 -OXW C27 H11 SINGLE n 1.089 0.0100 0.970 0.0117 -OXW C17 H12 SINGLE n 1.082 0.0130 0.945 0.0191 -OXW N21 H13 SINGLE n 1.016 0.0100 0.875 0.0200 -OXW C23 H14 SINGLE n 1.089 0.0100 0.970 0.0117 -OXW C23 H15 SINGLE n 1.089 0.0100 0.970 0.0117 -OXW C26 H16 SINGLE n 1.089 0.0100 0.973 0.0129 -OXW C26 H17 SINGLE n 1.089 0.0100 0.973 0.0129 -OXW C28 H18 SINGLE n 1.089 0.0100 0.975 0.0100 -OXW C28 H19 SINGLE n 1.089 0.0100 0.975 0.0100 -OXW C28 H20 SINGLE n 1.089 0.0100 0.975 0.0100 +OXW C11 C12 DOUBLE y 1.372 0.0142 1.372 0.0142 +OXW C12 F29 SINGLE n 1.364 0.0200 1.364 0.0200 +OXW C3 H1 SINGLE n 1.085 0.0150 0.949 0.0200 +OXW C11 H2 SINGLE n 1.085 0.0150 0.934 0.0109 +OXW C13 H3 SINGLE n 1.085 0.0150 0.940 0.0139 +OXW C14 H4 SINGLE n 1.085 0.0150 0.941 0.0152 +OXW C19 H5 SINGLE n 1.085 0.0150 0.950 0.0144 +OXW C22 H6 SINGLE n 1.092 0.0100 0.980 0.0121 +OXW C24 H7 SINGLE n 1.092 0.0100 0.973 0.0187 +OXW C24 H8 SINGLE n 1.092 0.0100 0.973 0.0187 +OXW C27 H10 SINGLE n 1.092 0.0100 0.970 0.0100 +OXW C27 H11 SINGLE n 1.092 0.0100 0.970 0.0100 +OXW C17 H12 SINGLE n 1.085 0.0150 0.943 0.0131 +OXW N21 H13 SINGLE n 1.013 0.0120 0.868 0.0200 +OXW C23 H14 SINGLE n 1.092 0.0100 0.970 0.0100 +OXW C23 H15 SINGLE n 1.092 0.0100 0.970 0.0100 +OXW C26 H16 SINGLE n 1.092 0.0100 0.973 0.0187 +OXW C26 H17 SINGLE n 1.092 0.0100 0.973 0.0187 +OXW C28 H18 SINGLE n 1.092 0.0100 0.980 0.0200 +OXW C28 H19 SINGLE n 1.092 0.0100 0.980 0.0200 +OXW C28 H20 SINGLE n 1.092 0.0100 0.980 0.0200 loop_ _chem_comp_angle.comp_id @@ -142,99 +198,99 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OXW N2 C1 N21 117.211 2.61 -OXW N2 C1 N6 125.310 1.50 -OXW N21 C1 N6 117.479 2.85 -OXW N2 C3 C4 120.624 1.68 -OXW N2 C3 H1 119.456 1.50 -OXW C4 C3 H1 119.920 1.50 -OXW C1 N6 C5 113.750 1.50 -OXW N7 C9 C14 120.206 1.50 -OXW N7 C9 C10 120.601 1.51 -OXW C14 C9 C10 119.193 1.58 -OXW C9 C10 C30 120.427 2.35 -OXW C9 C10 C11 120.059 1.50 -OXW C30 C10 C11 119.513 1.50 -OXW C10 C11 C12 119.949 1.50 -OXW C10 C11 H2 119.634 1.50 -OXW C12 C11 H2 120.417 1.50 -OXW C13 C12 C11 123.084 1.50 -OXW C13 C12 F29 118.490 1.50 -OXW C11 C12 F29 118.426 1.50 -OXW C14 C13 C12 118.297 1.50 -OXW C14 C13 H3 120.815 1.50 -OXW C12 C13 H3 120.888 1.50 -OXW C9 C14 C13 119.422 1.50 -OXW C9 C14 H4 120.260 1.50 -OXW C13 C14 H4 120.313 1.50 -OXW C18 C19 N20 109.598 1.50 -OXW C18 C19 H5 126.891 2.33 -OXW N20 C19 H5 123.511 1.83 -OXW N16 C22 C23 110.689 1.50 -OXW N16 C22 C27 110.689 1.50 -OXW N16 C22 H6 106.872 1.51 -OXW C23 C22 C27 111.315 1.50 -OXW C23 C22 H6 108.308 1.50 -OXW C27 C22 H6 108.308 1.50 -OXW C23 C24 N25 111.082 1.50 -OXW C23 C24 H7 109.489 1.50 -OXW C23 C24 H8 109.489 1.50 -OXW N25 C24 H7 109.332 1.50 -OXW N25 C24 H8 109.332 1.50 -OXW H7 C24 H8 108.159 1.50 +OXW N2 C1 N21 117.153 3.00 +OXW N2 C1 N6 125.342 1.50 +OXW N21 C1 N6 117.505 3.00 +OXW N2 C3 C4 120.344 1.50 +OXW N2 C3 H1 119.878 1.50 +OXW C4 C3 H1 119.778 1.50 +OXW C1 N6 C5 113.860 1.50 +OXW N7 C9 C14 120.114 1.50 +OXW N7 C9 C10 120.420 2.67 +OXW C14 C9 C10 119.465 2.58 +OXW C9 C10 C30 120.329 1.71 +OXW C9 C10 C11 119.547 1.82 +OXW C30 C10 C11 120.123 1.50 +OXW C10 C11 C12 119.349 1.50 +OXW C10 C11 H2 119.936 1.50 +OXW C12 C11 H2 120.715 1.50 +OXW C13 C12 C11 123.317 1.50 +OXW C13 C12 F29 118.400 1.50 +OXW C11 C12 F29 118.283 1.50 +OXW C14 C13 C12 118.604 1.50 +OXW C14 C13 H3 120.672 1.50 +OXW C12 C13 H3 120.724 1.50 +OXW C9 C14 C13 119.717 1.50 +OXW C9 C14 H4 120.131 1.50 +OXW C13 C14 H4 120.152 1.50 +OXW C18 C19 N20 110.438 1.50 +OXW C18 C19 H5 126.283 3.00 +OXW N20 C19 H5 123.279 3.00 +OXW N16 C22 C23 110.683 1.50 +OXW N16 C22 C27 110.683 1.50 +OXW N16 C22 H6 107.465 1.56 +OXW C23 C22 C27 111.698 1.50 +OXW C23 C22 H6 107.647 1.65 +OXW C27 C22 H6 107.647 1.65 +OXW C23 C24 N25 111.017 1.50 +OXW C23 C24 H7 109.464 1.50 +OXW C23 C24 H8 109.464 1.50 +OXW N25 C24 H7 109.333 1.50 +OXW N25 C24 H8 109.333 1.50 +OXW H7 C24 H8 108.220 1.50 OXW C24 N25 C26 110.517 1.50 -OXW C24 N25 C28 110.379 1.50 -OXW C26 N25 C28 110.379 1.50 -OXW C22 C27 C26 110.698 1.50 -OXW C22 C27 H10 109.174 1.50 -OXW C22 C27 H11 109.174 1.50 -OXW C26 C27 H10 109.539 1.50 -OXW C26 C27 H11 109.539 1.50 -OXW H10 C27 H11 108.129 1.50 -OXW C10 C30 N31 177.968 1.50 -OXW C3 N2 C1 117.671 1.50 -OXW C3 C4 N8 134.168 1.54 -OXW C3 C4 C5 117.497 1.91 -OXW N8 C4 C5 108.335 1.50 -OXW C4 C5 N6 125.148 1.50 -OXW C4 C5 N7 107.371 1.62 -OXW N6 C5 N7 127.480 1.50 -OXW C5 N7 N15 108.228 1.50 -OXW C5 N7 C9 131.127 1.50 -OXW N15 N7 C9 120.645 1.50 -OXW C4 N8 N15 107.842 1.50 -OXW N8 N15 N7 108.223 1.50 -OXW N20 N16 C17 110.202 1.77 -OXW N20 N16 C22 121.736 1.50 -OXW C17 N16 C22 128.062 2.79 -OXW C18 C17 N16 107.625 2.30 -OXW C18 C17 H12 126.151 1.50 -OXW N16 C17 H12 126.224 2.11 -OXW N21 C18 C19 127.217 2.73 -OXW N21 C18 C17 126.530 3.00 -OXW C19 C18 C17 106.252 1.50 -OXW C19 N20 N16 106.323 1.50 -OXW C1 N21 C18 126.426 3.00 -OXW C1 N21 H13 116.619 1.50 -OXW C18 N21 H13 116.955 2.82 -OXW C22 C23 C24 110.698 1.50 -OXW C22 C23 H14 109.174 1.50 -OXW C22 C23 H15 109.174 1.50 -OXW C24 C23 H14 109.539 1.50 -OXW C24 C23 H15 109.539 1.50 -OXW H14 C23 H15 108.129 1.50 -OXW C27 C26 N25 111.082 1.50 -OXW C27 C26 H16 109.489 1.50 -OXW C27 C26 H17 109.489 1.50 -OXW N25 C26 H16 109.332 1.50 -OXW N25 C26 H17 109.332 1.50 -OXW H16 C26 H17 108.159 1.50 -OXW N25 C28 H18 109.526 1.50 -OXW N25 C28 H19 109.526 1.50 -OXW N25 C28 H20 109.526 1.50 -OXW H18 C28 H19 109.428 1.50 -OXW H18 C28 H20 109.428 1.50 -OXW H19 C28 H20 109.428 1.50 +OXW C24 N25 C28 110.377 1.50 +OXW C26 N25 C28 110.377 1.50 +OXW C22 C27 C26 110.747 1.50 +OXW C22 C27 H10 109.553 1.50 +OXW C22 C27 H11 109.553 1.50 +OXW C26 C27 H10 109.487 1.50 +OXW C26 C27 H11 109.487 1.50 +OXW H10 C27 H11 108.052 1.50 +OXW C10 C30 N31 180.000 3.00 +OXW C3 N2 C1 118.558 1.50 +OXW C3 C4 N8 134.488 1.75 +OXW C3 C4 C5 116.719 1.50 +OXW N8 C4 C5 108.793 1.50 +OXW C4 C5 N6 125.178 1.50 +OXW C4 C5 N7 105.897 1.50 +OXW N6 C5 N7 128.925 1.50 +OXW C5 N7 N15 108.617 1.50 +OXW C5 N7 C9 131.033 1.50 +OXW N15 N7 C9 120.349 1.54 +OXW C4 N8 N15 108.306 1.50 +OXW N8 N15 N7 108.386 1.50 +OXW N20 N16 C17 110.810 1.50 +OXW N20 N16 C22 119.450 1.50 +OXW C17 N16 C22 129.740 1.50 +OXW C18 C17 N16 107.691 3.00 +OXW C18 C17 H12 127.567 3.00 +OXW N16 C17 H12 124.742 1.50 +OXW N21 C18 C19 126.926 3.00 +OXW N21 C18 C17 126.846 3.00 +OXW C19 C18 C17 106.228 1.67 +OXW C19 N20 N16 104.834 1.50 +OXW C1 N21 C18 124.437 3.00 +OXW C1 N21 H13 117.809 1.50 +OXW C18 N21 H13 117.754 2.76 +OXW C22 C23 C24 110.747 1.50 +OXW C22 C23 H14 109.553 1.50 +OXW C22 C23 H15 109.553 1.50 +OXW C24 C23 H14 109.487 1.50 +OXW C24 C23 H15 109.487 1.50 +OXW H14 C23 H15 108.052 1.50 +OXW C27 C26 N25 111.017 1.50 +OXW C27 C26 H16 109.464 1.50 +OXW C27 C26 H17 109.464 1.50 +OXW N25 C26 H16 109.333 1.50 +OXW N25 C26 H17 109.333 1.50 +OXW H16 C26 H17 108.220 1.50 +OXW N25 C28 H18 109.514 1.50 +OXW N25 C28 H19 109.514 1.50 +OXW N25 C28 H20 109.514 1.50 +OXW H18 C28 H19 109.444 1.72 +OXW H18 C28 H20 109.444 1.72 +OXW H19 C28 H20 109.444 1.72 loop_ _chem_comp_tor.comp_id @@ -246,39 +302,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -OXW const_36 N21 C1 N2 C3 180.000 10.0 2 -OXW const_61 N21 C1 N6 C5 180.000 10.0 2 -OXW sp2_sp2_1 N2 C1 N21 C18 180.000 5.0 2 -OXW sp3_sp3_43 N16 C22 C27 C26 60.000 10.0 3 -OXW sp2_sp3_2 N20 N16 C22 C23 -90.000 10.0 6 -OXW sp3_sp3_7 N16 C22 C23 C24 180.000 10.0 3 -OXW sp3_sp3_20 C23 C24 N25 C28 180.000 10.0 3 -OXW sp3_sp3_10 C22 C23 C24 N25 -60.000 10.0 3 -OXW sp3_sp3_26 C27 C26 N25 C28 60.000 10.0 3 -OXW sp3_sp3_50 H18 C28 N25 C24 -60.000 10.0 3 -OXW sp3_sp3_31 N25 C26 C27 C22 60.000 10.0 3 -OXW const_43 C3 C4 C5 N6 0.000 10.0 2 -OXW const_50 C3 C4 N8 N15 180.000 10.0 2 -OXW const_54 C4 C5 N7 N15 0.000 10.0 2 -OXW const_52 N8 N15 N7 C5 0.000 10.0 2 -OXW const_51 N7 N15 N8 C4 0.000 10.0 2 -OXW const_37 C4 C3 N2 C1 0.000 10.0 2 -OXW const_40 N2 C3 C4 N8 180.000 10.0 2 -OXW const_29 C18 C17 N16 N20 0.000 10.0 2 -OXW const_33 C17 N16 N20 C19 0.000 10.0 2 -OXW const_26 N16 C17 C18 N21 180.000 10.0 2 -OXW sp2_sp2_5 C19 C18 N21 C1 180.000 5.0 2 -OXW const_47 C4 C5 N6 C1 0.000 10.0 2 -OXW sp2_sp2_9 C14 C9 N7 C5 180.000 5.0 2 -OXW const_65 C30 C10 C9 N7 0.000 10.0 2 -OXW const_sp2_sp2_2 C13 C14 C9 N7 180.000 5.0 2 -OXW other_tor_1 N31 C30 C10 C9 90.000 10.0 1 -OXW const_19 C30 C10 C11 C12 180.000 10.0 2 -OXW const_14 C10 C11 C12 F29 180.000 10.0 2 -OXW const_11 F29 C12 C13 C14 180.000 10.0 2 -OXW const_sp2_sp2_5 C12 C13 C14 C9 0.000 5.0 2 -OXW const_23 N21 C18 C19 N20 180.000 10.0 2 -OXW const_58 C18 C19 N20 N16 0.000 10.0 2 +OXW const_0 N21 C1 N2 C3 180.000 0.0 1 +OXW const_1 N21 C1 N6 C5 180.000 0.0 1 +OXW sp2_sp2_1 N2 C1 N21 C18 180.000 5.0 2 +OXW sp3_sp3_1 N16 C22 C27 C26 60.000 10.0 3 +OXW sp2_sp3_1 N20 N16 C22 C23 -90.000 20.0 6 +OXW sp3_sp3_2 N16 C22 C23 C24 180.000 10.0 3 +OXW sp3_sp3_3 C23 C24 N25 C28 180.000 10.0 3 +OXW sp3_sp3_4 C22 C23 C24 N25 -60.000 10.0 3 +OXW sp3_sp3_5 C27 C26 N25 C28 60.000 10.0 3 +OXW sp3_sp3_6 H18 C28 N25 C24 -60.000 10.0 3 +OXW sp3_sp3_7 N25 C26 C27 C22 60.000 10.0 3 +OXW const_2 C3 C4 C5 N6 0.000 0.0 1 +OXW const_3 C3 C4 N8 N15 180.000 0.0 1 +OXW const_4 C4 C5 N7 N15 0.000 0.0 1 +OXW const_5 N8 N15 N7 C5 0.000 0.0 1 +OXW const_6 N7 N15 N8 C4 0.000 0.0 1 +OXW const_7 C4 C3 N2 C1 0.000 0.0 1 +OXW const_8 N2 C3 C4 N8 180.000 0.0 1 +OXW const_9 C18 C17 N16 N20 0.000 0.0 1 +OXW const_10 C17 N16 N20 C19 0.000 0.0 1 +OXW const_11 N16 C17 C18 N21 180.000 0.0 1 +OXW sp2_sp2_2 C19 C18 N21 C1 180.000 5.0 2 +OXW const_12 C4 C5 N6 C1 0.000 0.0 1 +OXW sp2_sp2_3 C14 C9 N7 C5 180.000 5.0 2 +OXW const_13 C30 C10 C9 N7 0.000 0.0 1 +OXW const_14 C13 C14 C9 N7 180.000 0.0 1 +OXW const_15 C30 C10 C11 C12 180.000 0.0 1 +OXW const_16 C10 C11 C12 F29 180.000 0.0 1 +OXW const_17 F29 C12 C13 C14 180.000 0.0 1 +OXW const_18 C12 C13 C14 C9 0.000 0.0 1 +OXW const_19 N21 C18 C19 N20 180.000 0.0 1 +OXW const_20 C18 C19 N20 N16 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -296,43 +351,83 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -OXW plan-1 C1 0.020 -OXW plan-1 C3 0.020 -OXW plan-1 C4 0.020 -OXW plan-1 C5 0.020 -OXW plan-1 C9 0.020 -OXW plan-1 H1 0.020 -OXW plan-1 N15 0.020 -OXW plan-1 N2 0.020 +OXW plan-1 C1 0.020 +OXW plan-1 C3 0.020 +OXW plan-1 C4 0.020 +OXW plan-1 C5 0.020 +OXW plan-1 H1 0.020 +OXW plan-1 N2 0.020 OXW plan-1 N21 0.020 -OXW plan-1 N6 0.020 -OXW plan-1 N7 0.020 -OXW plan-1 N8 0.020 -OXW plan-2 C17 0.020 -OXW plan-2 C18 0.020 -OXW plan-2 C19 0.020 -OXW plan-2 C22 0.020 -OXW plan-2 H12 0.020 -OXW plan-2 H5 0.020 -OXW plan-2 N16 0.020 -OXW plan-2 N20 0.020 -OXW plan-2 N21 0.020 -OXW plan-3 C10 0.020 -OXW plan-3 C11 0.020 -OXW plan-3 C12 0.020 -OXW plan-3 C13 0.020 -OXW plan-3 C14 0.020 -OXW plan-3 C30 0.020 -OXW plan-3 C9 0.020 -OXW plan-3 F29 0.020 -OXW plan-3 H2 0.020 -OXW plan-3 H3 0.020 -OXW plan-3 H4 0.020 -OXW plan-3 N7 0.020 -OXW plan-4 C1 0.020 -OXW plan-4 C18 0.020 -OXW plan-4 H13 0.020 -OXW plan-4 N21 0.020 +OXW plan-1 N6 0.020 +OXW plan-1 N7 0.020 +OXW plan-1 N8 0.020 +OXW plan-2 C3 0.020 +OXW plan-2 C4 0.020 +OXW plan-2 C5 0.020 +OXW plan-2 C9 0.020 +OXW plan-2 N15 0.020 +OXW plan-2 N6 0.020 +OXW plan-2 N7 0.020 +OXW plan-2 N8 0.020 +OXW plan-3 C17 0.020 +OXW plan-3 C18 0.020 +OXW plan-3 C19 0.020 +OXW plan-3 C22 0.020 +OXW plan-3 H12 0.020 +OXW plan-3 H5 0.020 +OXW plan-3 N16 0.020 +OXW plan-3 N20 0.020 +OXW plan-3 N21 0.020 +OXW plan-4 C10 0.020 +OXW plan-4 C11 0.020 +OXW plan-4 C12 0.020 +OXW plan-4 C13 0.020 +OXW plan-4 C14 0.020 +OXW plan-4 C30 0.020 +OXW plan-4 C9 0.020 +OXW plan-4 F29 0.020 +OXW plan-4 H2 0.020 +OXW plan-4 H3 0.020 +OXW plan-4 H4 0.020 +OXW plan-4 N7 0.020 +OXW plan-5 C1 0.020 +OXW plan-5 C18 0.020 +OXW plan-5 H13 0.020 +OXW plan-5 N21 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +OXW ring-1 C1 YES +OXW ring-1 C3 YES +OXW ring-1 N6 YES +OXW ring-1 N2 YES +OXW ring-1 C4 YES +OXW ring-1 C5 YES +OXW ring-2 C22 NO +OXW ring-2 C24 NO +OXW ring-2 N25 NO +OXW ring-2 C27 NO +OXW ring-2 C23 NO +OXW ring-2 C26 NO +OXW ring-3 C4 YES +OXW ring-3 C5 YES +OXW ring-3 N7 YES +OXW ring-3 N8 YES +OXW ring-3 N15 YES +OXW ring-4 C19 YES +OXW ring-4 N16 YES +OXW ring-4 C17 YES +OXW ring-4 C18 YES +OXW ring-4 N20 YES +OXW ring-5 C9 YES +OXW ring-5 C10 YES +OXW ring-5 C11 YES +OXW ring-5 C12 YES +OXW ring-5 C13 YES +OXW ring-5 C14 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -340,19 +435,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -OXW InChI InChI 1.03 InChI=1S/C20H19FN10/c1-29-6-4-16(5-7-29)30-12-15(10-24-30)25-20-23-11-17-19(26-20)31(28-27-17)18-3-2-14(21)8-13(18)9-22/h2-3,8,10-12,16H,4-7H2,1H3,(H,23,25,26) -OXW InChIKey InChI 1.03 AWEOBSGKFWBFJW-UHFFFAOYSA-N -OXW SMILES_CANONICAL CACTVS 3.385 CN1CCC(CC1)n2cc(Nc3ncc4nnn(c5ccc(F)cc5C#N)c4n3)cn2 -OXW SMILES CACTVS 3.385 CN1CCC(CC1)n2cc(Nc3ncc4nnn(c5ccc(F)cc5C#N)c4n3)cn2 -OXW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CN1CCC(CC1)n2cc(cn2)Nc3ncc4c(n3)n(nn4)c5ccc(cc5C#N)F -OXW SMILES "OpenEye OEToolkits" 2.0.7 CN1CCC(CC1)n2cc(cn2)Nc3ncc4c(n3)n(nn4)c5ccc(cc5C#N)F +OXW InChI InChI 1.03 "InChI=1S/C20H19FN10/c1-29-6-4-16(5-7-29)30-12-15(10-24-30)25-20-23-11-17-19(26-20)31(28-27-17)18-3-2-14(21)8-13(18)9-22/h2-3,8,10-12,16H,4-7H2,1H3,(H,23,25,26)" +OXW InChIKey InChI 1.03 AWEOBSGKFWBFJW-UHFFFAOYSA-N +OXW SMILES_CANONICAL CACTVS 3.385 "CN1CCC(CC1)n2cc(Nc3ncc4nnn(c5ccc(F)cc5C#N)c4n3)cn2" +OXW SMILES CACTVS 3.385 "CN1CCC(CC1)n2cc(Nc3ncc4nnn(c5ccc(F)cc5C#N)c4n3)cn2" +OXW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCC(CC1)n2cc(cn2)Nc3ncc4c(n3)n(nn4)c5ccc(cc5C#N)F" +OXW SMILES "OpenEye OEToolkits" 2.0.7 "CN1CCC(CC1)n2cc(cn2)Nc3ncc4c(n3)n(nn4)c5ccc(cc5C#N)F" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -OXW acedrg 243 "dictionary generator" -OXW acedrg_database 11 "data source" -OXW rdkit 2017.03.2 "Chemoinformatics tool" -OXW refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OXW acedrg 326 "dictionary generator" +OXW acedrg_database 12 "data source" +OXW rdkit 2023.03.3 "Chemoinformatics tool" +OXW servalcat 0.4.120 'optimization tool' diff --git a/o/OYZ.cif b/o/OYZ.cif index 1073cc5f2..692c14a41 100644 --- a/o/OYZ.cif +++ b/o/OYZ.cif @@ -13,138 +13,200 @@ data_comp_OYZ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OYZ C4 C CR66 0 7.635 -4.951 48.754 -OYZ C5 C CH2 0 8.087 -3.732 49.512 -OYZ C6 C CR16 0 7.124 -2.578 49.480 -OYZ C8 C CH2 0 5.640 -3.645 47.860 -OYZ C13 C C 0 10.920 -7.787 50.906 -OYZ C17 C CSP 0 8.587 -8.516 48.093 -OYZ C20 C CR16 0 6.175 -8.202 45.116 -OYZ C21 C CR16 0 5.633 -9.231 44.361 -OYZ C22 C CR6 0 5.031 -10.334 44.968 -OYZ C24 C CR6 0 5.102 -12.658 43.904 -OYZ C26 C CR16 0 3.238 -13.415 42.594 -OYZ C28 C CR16 0 3.176 -11.245 43.596 -OYZ C31 C CH3 0 7.936 -13.857 45.878 -OYZ C30 C CH2 0 6.706 -14.066 45.048 -OYZ O29 O O2 0 6.350 -12.806 44.461 -OYZ C25 C CR16 0 4.493 -13.638 43.123 -OYZ C27 C CR16 0 2.578 -12.226 42.826 -OYZ C23 C CR6 0 4.442 -11.428 44.153 -OYZ C32 C CR16 0 4.980 -10.359 46.362 -OYZ C33 C CR16 0 5.518 -9.332 47.118 -OYZ C19 C CR6 0 6.131 -8.237 46.509 -OYZ C1 C CR6 0 6.706 -7.127 47.316 -OYZ C2 C CR6 0 7.880 -7.263 48.072 -OYZ N18 N NSP 0 9.153 -9.513 48.169 -OYZ N10 N NRD6 0 6.035 -5.963 47.280 -OYZ C9 C CR66 0 6.471 -4.897 47.974 -OYZ N7 N NRD6 0 6.030 -2.539 48.752 -OYZ C3 C CR6 0 8.357 -6.157 48.810 -OYZ N11 N NH1 0 9.512 -6.261 49.564 -OYZ C12 C CH1 0 9.602 -6.980 50.825 -OYZ C16 C CH3 0 9.467 -6.031 52.004 -OYZ O15 O O 0 11.986 -7.142 50.868 -OYZ O14 O OC -1 10.825 -9.027 51.003 -OYZ H1 H H 0 8.243 -3.982 50.453 -OYZ H2 H H 0 8.952 -3.431 49.143 -OYZ H3 H H 0 7.327 -1.805 50.039 -OYZ H4 H H 0 4.701 -3.867 48.057 -OYZ H5 H H 0 5.691 -3.312 46.934 -OYZ H6 H H 0 6.581 -7.469 44.679 -OYZ H7 H H 0 5.677 -9.187 43.419 -OYZ H8 H H 0 2.831 -14.084 42.069 -OYZ H9 H H 0 2.719 -10.432 43.752 -OYZ H10 H H 0 8.381 -14.709 46.017 -OYZ H11 H H 0 7.687 -13.480 46.738 -OYZ H12 H H 0 8.539 -13.249 45.422 -OYZ H13 H H 0 5.973 -14.396 45.607 -OYZ H14 H H 0 6.881 -14.724 44.344 -OYZ H15 H H 0 4.932 -14.453 42.957 -OYZ H16 H H 0 1.721 -12.082 42.460 -OYZ H17 H H 0 4.574 -11.091 46.798 -OYZ H18 H H 0 5.475 -9.378 48.061 -OYZ H19 H H 0 10.227 -5.867 49.262 -OYZ H20 H H 0 8.863 -7.638 50.871 -OYZ H21 H H 0 9.763 -6.474 52.817 -OYZ H22 H H 0 8.537 -5.766 52.101 -OYZ H23 H H 0 10.013 -5.241 51.849 +OYZ C4 C1 C CR66 0 3.671 -2.337 0.536 +OYZ C5 C2 C CH2 0 4.981 -3.125 0.618 +OYZ C6 C3 C CR16 0 5.145 -3.956 1.862 +OYZ C8 C4 C CH2 0 2.835 -3.679 2.537 +OYZ C13 C5 C C 0 6.214 0.692 -1.692 +OYZ C17 C6 C CSP 0 1.817 0.328 -1.341 +OYZ C20 C7 C CR16 0 -0.536 0.853 0.582 +OYZ C21 C8 C CR16 0 -1.834 1.299 0.758 +OYZ C22 C9 C CR6 0 -2.861 0.448 1.172 +OYZ C24 C10 C CR6 0 -4.935 1.795 0.460 +OYZ C26 C11 C CR16 0 -6.957 1.617 1.752 +OYZ C28 C12 C CR16 0 -5.039 0.368 2.383 +OYZ C31 C13 C CH3 0 -4.821 2.710 -2.841 +OYZ C30 C14 C CH2 0 -4.462 3.342 -1.534 +OYZ O29 O1 O O 0 -4.170 2.294 -0.584 +OYZ C25 C15 C CR16 0 -6.266 2.154 0.693 +OYZ C27 C16 C CR16 0 -6.350 0.737 2.601 +OYZ C23 C17 C CR6 0 -4.276 0.915 1.343 +OYZ C32 C18 C CR16 0 -2.509 -0.895 1.335 +OYZ C33 C19 C CR16 0 -1.212 -1.339 1.165 +OYZ C19 C20 C CR6 0 -0.180 -0.476 0.803 +OYZ C1 C21 C CR6 0 1.195 -1.040 0.629 +OYZ C2 C22 C CR6 0 2.176 -0.678 -0.384 +OYZ N18 N1 N NSP 0 1.517 1.127 -2.102 +OYZ N10 N2 N N20 0 1.488 -2.024 1.487 +OYZ C9 C23 C CR66 0 2.676 -2.632 1.469 +OYZ N7 N3 N N20 0 4.182 -4.199 2.715 +OYZ C3 C24 C CR6 0 3.427 -1.351 -0.454 +OYZ N11 N4 N NH1 0 4.508 -1.086 -1.369 +OYZ C12 C25 C CH1 0 4.911 0.049 -2.209 +OYZ C16 C26 C CH3 0 5.061 -0.335 -3.680 +OYZ O15 O2 O O 0 7.141 -0.070 -1.327 +OYZ O14 O3 O OC -1 6.267 1.944 -1.672 +OYZ H1 H1 H H 0 5.748 -2.499 0.561 +OYZ H2 H2 H H 0 5.057 -3.716 -0.173 +OYZ H3 H3 H H 0 5.990 -4.348 2.076 +OYZ H4 H4 H H 0 2.257 -4.439 2.324 +OYZ H5 H5 H H 0 2.554 -3.302 3.395 +OYZ H6 H6 H H 0 0.131 1.480 0.349 +OYZ H7 H7 H H 0 -2.016 2.217 0.637 +OYZ H8 H8 H H 0 -7.858 1.862 1.893 +OYZ H9 H9 H H 0 -4.629 -0.227 2.990 +OYZ H10 H10 H H 0 -5.061 3.400 -3.480 +OYZ H11 H11 H H 0 -5.573 2.109 -2.716 +OYZ H12 H12 H H 0 -4.060 2.209 -3.178 +OYZ H13 H13 H H 0 -3.674 3.912 -1.647 +OYZ H14 H14 H H 0 -5.198 3.902 -1.218 +OYZ H15 H15 H H 0 -6.704 2.754 0.118 +OYZ H16 H16 H H 0 -6.828 0.373 3.328 +OYZ H17 H17 H H 0 -3.168 -1.520 1.595 +OYZ H18 H18 H H 0 -1.027 -2.256 1.308 +OYZ H19 H19 H H 0 5.058 -1.746 -1.531 +OYZ H20 H20 H H 0 4.215 0.730 -2.176 +OYZ H21 H21 H H 0 5.309 0.448 -4.201 +OYZ H22 H22 H H 0 4.222 -0.691 -4.015 +OYZ H23 H23 H H 0 5.755 -1.010 -3.769 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OYZ C4 C[6,6a](C[6,6a]N[6a]C[6])(C[6a]C[6a]N)(C[6]C[6]HH){1|C<2>,1|C<3>,1|N<2>,3|H<1>} +OYZ C5 C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]H)(H)2{1|C<3>,1|C<4>,1|N<2>,1|N<3>} +OYZ C6 C[6](C[6]C[6,6a]HH)(N[6]C[6])(H){2|C<3>,2|H<1>} +OYZ C8 C[6](C[6,6a]C[6,6a]N[6a])(N[6]C[6])(H)2{1|C<4>,1|H<1>,2|C<3>} +OYZ C13 C(CCHN)(O)2 +OYZ C17 C(C[6a]C[6a]2)(N) +OYZ C20 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +OYZ C21 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +OYZ C22 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|O<2>,3|C<3>,3|H<1>} +OYZ C24 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OC){2|H<1>,3|C<3>} +OYZ C26 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +OYZ C28 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +OYZ C31 C(CHHO)(H)3 +OYZ C30 C(OC[6a])(CH3)(H)2 +OYZ O29 O(C[6a]C[6a]2)(CCHH) +OYZ C25 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +OYZ C27 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +OYZ C23 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]O){3|C<3>,4|H<1>} +OYZ C32 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +OYZ C33 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +OYZ C19 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)2{1|C<2>,2|H<1>,3|C<3>} +OYZ C1 C[6a](N[6a]C[6,6a])(C[6a]C[6a]2)(C[6a]C[6a]C){1|C<4>,1|N<3>,2|H<1>,3|C<3>} +OYZ C2 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6,6a]N)(CN){1|C<4>,3|C<3>} +OYZ N18 N(CC[6a]) +OYZ N10 N[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]2){1|C<2>,1|C<4>,1|N<2>,2|H<1>,3|C<3>} +OYZ C9 C[6,6a](C[6,6a]C[6a]C[6])(C[6]N[6]HH)(N[6a]C[6a]){1|N<3>,2|H<1>,3|C<3>} +OYZ N7 N[6](C[6]C[6,6a]HH)(C[6]C[6]H){1|C<3>,1|N<2>,2|H<1>} +OYZ C3 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]C)(NCH){1|C<4>,1|N<2>,2|C<3>,2|H<1>} +OYZ N11 N(C[6a]C[6,6a]C[6a])(CCCH)(H) +OYZ C12 C(NC[6a]H)(CH3)(COO)(H) +OYZ C16 C(CCHN)(H)3 +OYZ O15 O(CCO) +OYZ O14 O(CCO) +OYZ H1 H(C[6]C[6,6a]C[6]H) +OYZ H2 H(C[6]C[6,6a]C[6]H) +OYZ H3 H(C[6]C[6]N[6]) +OYZ H4 H(C[6]C[6,6a]N[6]H) +OYZ H5 H(C[6]C[6,6a]N[6]H) +OYZ H6 H(C[6a]C[6a]2) +OYZ H7 H(C[6a]C[6a]2) +OYZ H8 H(C[6a]C[6a]2) +OYZ H9 H(C[6a]C[6a]2) +OYZ H10 H(CCHH) +OYZ H11 H(CCHH) +OYZ H12 H(CCHH) +OYZ H13 H(CCHO) +OYZ H14 H(CCHO) +OYZ H15 H(C[6a]C[6a]2) +OYZ H16 H(C[6a]C[6a]2) +OYZ H17 H(C[6a]C[6a]2) +OYZ H18 H(C[6a]C[6a]2) +OYZ H19 H(NC[6a]C) +OYZ H20 H(CCCN) +OYZ H21 H(CCHH) +OYZ H22 H(CCHH) +OYZ H23 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OYZ C26 C27 DOUBLE y 1.376 0.0124 1.376 0.0124 -OYZ C28 C27 SINGLE y 1.381 0.0100 1.381 0.0100 -OYZ C26 C25 SINGLE y 1.375 0.0106 1.375 0.0106 -OYZ C28 C23 DOUBLE y 1.392 0.0100 1.392 0.0100 -OYZ C24 C25 DOUBLE y 1.387 0.0100 1.387 0.0100 -OYZ C24 C23 SINGLE y 1.405 0.0136 1.405 0.0136 -OYZ C22 C23 SINGLE n 1.484 0.0100 1.484 0.0100 -OYZ C21 C22 SINGLE y 1.392 0.0100 1.392 0.0100 +OYZ C26 C27 DOUBLE y 1.376 0.0151 1.376 0.0151 +OYZ C28 C27 SINGLE y 1.383 0.0114 1.383 0.0114 +OYZ C26 C25 SINGLE y 1.376 0.0119 1.376 0.0119 +OYZ C28 C23 DOUBLE y 1.393 0.0119 1.393 0.0119 +OYZ C24 C25 DOUBLE y 1.389 0.0100 1.389 0.0100 +OYZ C24 C23 SINGLE y 1.398 0.0100 1.398 0.0100 +OYZ C22 C23 SINGLE n 1.485 0.0100 1.485 0.0100 +OYZ C21 C22 SINGLE y 1.393 0.0106 1.393 0.0106 OYZ C20 C21 DOUBLE y 1.383 0.0100 1.383 0.0100 -OYZ C24 O29 SINGLE n 1.371 0.0100 1.371 0.0100 -OYZ C22 C32 DOUBLE y 1.392 0.0100 1.392 0.0100 -OYZ C20 C19 SINGLE y 1.391 0.0100 1.391 0.0100 -OYZ C30 O29 SINGLE n 1.432 0.0104 1.432 0.0104 -OYZ C31 C30 SINGLE n 1.498 0.0164 1.498 0.0164 -OYZ C32 C33 SINGLE y 1.380 0.0100 1.380 0.0100 -OYZ C33 C19 DOUBLE y 1.391 0.0100 1.391 0.0100 -OYZ C19 C1 SINGLE n 1.486 0.0100 1.486 0.0100 -OYZ C1 N10 SINGLE y 1.337 0.0117 1.337 0.0117 -OYZ N10 C9 DOUBLE y 1.340 0.0100 1.340 0.0100 -OYZ C1 C2 DOUBLE y 1.374 0.0200 1.374 0.0200 -OYZ C8 C9 SINGLE n 1.503 0.0114 1.503 0.0114 -OYZ C8 N7 SINGLE n 1.466 0.0157 1.466 0.0157 -OYZ C4 C9 SINGLE y 1.389 0.0163 1.389 0.0163 -OYZ C17 N18 TRIPLE n 1.149 0.0200 1.149 0.0200 -OYZ C17 C2 SINGLE n 1.436 0.0100 1.436 0.0100 -OYZ C2 C3 SINGLE y 1.401 0.0143 1.401 0.0143 -OYZ C6 N7 DOUBLE n 1.309 0.0200 1.309 0.0200 -OYZ C4 C3 DOUBLE y 1.403 0.0100 1.403 0.0100 -OYZ C4 C5 SINGLE n 1.502 0.0100 1.502 0.0100 -OYZ C3 N11 SINGLE n 1.373 0.0200 1.373 0.0200 -OYZ C5 C6 SINGLE n 1.502 0.0100 1.502 0.0100 -OYZ N11 C12 SINGLE n 1.452 0.0100 1.452 0.0100 -OYZ C12 C16 SINGLE n 1.519 0.0151 1.519 0.0151 -OYZ C13 C12 SINGLE n 1.546 0.0100 1.546 0.0100 -OYZ C13 O15 DOUBLE n 1.247 0.0187 1.247 0.0187 -OYZ C13 O14 SINGLE n 1.247 0.0187 1.247 0.0187 -OYZ C5 H1 SINGLE n 1.089 0.0100 0.988 0.0200 -OYZ C5 H2 SINGLE n 1.089 0.0100 0.988 0.0200 -OYZ C6 H3 SINGLE n 1.082 0.0130 0.976 0.0200 -OYZ C8 H4 SINGLE n 1.089 0.0100 0.985 0.0180 -OYZ C8 H5 SINGLE n 1.089 0.0100 0.985 0.0180 -OYZ C20 H6 SINGLE n 1.082 0.0130 0.945 0.0105 -OYZ C21 H7 SINGLE n 1.082 0.0130 0.944 0.0200 -OYZ C26 H8 SINGLE n 1.082 0.0130 0.943 0.0183 -OYZ C28 H9 SINGLE n 1.082 0.0130 0.945 0.0186 -OYZ C31 H10 SINGLE n 1.089 0.0100 0.971 0.0156 -OYZ C31 H11 SINGLE n 1.089 0.0100 0.971 0.0156 -OYZ C31 H12 SINGLE n 1.089 0.0100 0.971 0.0156 -OYZ C30 H13 SINGLE n 1.089 0.0100 0.979 0.0127 -OYZ C30 H14 SINGLE n 1.089 0.0100 0.979 0.0127 -OYZ C25 H15 SINGLE n 1.082 0.0130 0.941 0.0179 -OYZ C27 H16 SINGLE n 1.082 0.0130 0.943 0.0180 -OYZ C32 H17 SINGLE n 1.082 0.0130 0.944 0.0200 -OYZ C33 H18 SINGLE n 1.082 0.0130 0.945 0.0105 -OYZ N11 H19 SINGLE n 1.016 0.0100 0.870 0.0200 -OYZ C12 H20 SINGLE n 1.089 0.0100 0.990 0.0200 -OYZ C16 H21 SINGLE n 1.089 0.0100 0.972 0.0152 -OYZ C16 H22 SINGLE n 1.089 0.0100 0.972 0.0152 -OYZ C16 H23 SINGLE n 1.089 0.0100 0.972 0.0152 +OYZ C24 O29 SINGLE n 1.375 0.0120 1.375 0.0120 +OYZ C22 C32 DOUBLE y 1.393 0.0106 1.393 0.0106 +OYZ C20 C19 SINGLE y 1.390 0.0100 1.390 0.0100 +OYZ C30 O29 SINGLE n 1.430 0.0154 1.430 0.0154 +OYZ C31 C30 SINGLE n 1.496 0.0200 1.496 0.0200 +OYZ C32 C33 SINGLE y 1.382 0.0100 1.382 0.0100 +OYZ C33 C19 DOUBLE y 1.390 0.0100 1.390 0.0100 +OYZ C19 C1 SINGLE n 1.480 0.0110 1.480 0.0110 +OYZ C1 N10 SINGLE y 1.337 0.0135 1.337 0.0135 +OYZ N10 C9 DOUBLE y 1.340 0.0111 1.340 0.0111 +OYZ C1 C2 DOUBLE y 1.421 0.0189 1.421 0.0189 +OYZ C8 C9 SINGLE n 1.503 0.0107 1.503 0.0107 +OYZ C8 N7 SINGLE n 1.456 0.0100 1.456 0.0100 +OYZ C4 C9 SINGLE y 1.393 0.0158 1.393 0.0158 +OYZ C17 N18 TRIPLE n 1.143 0.0104 1.143 0.0104 +OYZ C17 C2 SINGLE n 1.433 0.0100 1.433 0.0100 +OYZ C2 C3 SINGLE y 1.402 0.0129 1.402 0.0129 +OYZ C6 N7 DOUBLE n 1.313 0.0200 1.313 0.0200 +OYZ C4 C3 DOUBLE y 1.405 0.0123 1.405 0.0123 +OYZ C4 C5 SINGLE n 1.503 0.0180 1.503 0.0180 +OYZ C3 N11 SINGLE n 1.387 0.0200 1.387 0.0200 +OYZ C5 C6 SINGLE n 1.496 0.0193 1.496 0.0193 +OYZ N11 C12 SINGLE n 1.457 0.0131 1.457 0.0131 +OYZ C12 C16 SINGLE n 1.519 0.0200 1.519 0.0200 +OYZ C13 C12 SINGLE n 1.539 0.0143 1.539 0.0143 +OYZ C13 O15 DOUBLE n 1.252 0.0173 1.252 0.0173 +OYZ C13 O14 SINGLE n 1.252 0.0173 1.252 0.0173 +OYZ C5 H1 SINGLE n 1.092 0.0100 0.991 0.0200 +OYZ C5 H2 SINGLE n 1.092 0.0100 0.991 0.0200 +OYZ C6 H3 SINGLE n 1.085 0.0150 0.956 0.0200 +OYZ C8 H4 SINGLE n 1.092 0.0100 0.978 0.0189 +OYZ C8 H5 SINGLE n 1.092 0.0100 0.978 0.0189 +OYZ C20 H6 SINGLE n 1.085 0.0150 0.946 0.0100 +OYZ C21 H7 SINGLE n 1.085 0.0150 0.945 0.0145 +OYZ C26 H8 SINGLE n 1.085 0.0150 0.944 0.0200 +OYZ C28 H9 SINGLE n 1.085 0.0150 0.945 0.0190 +OYZ C31 H10 SINGLE n 1.092 0.0100 0.971 0.0156 +OYZ C31 H11 SINGLE n 1.092 0.0100 0.971 0.0156 +OYZ C31 H12 SINGLE n 1.092 0.0100 0.971 0.0156 +OYZ C30 H13 SINGLE n 1.092 0.0100 0.979 0.0131 +OYZ C30 H14 SINGLE n 1.092 0.0100 0.979 0.0131 +OYZ C25 H15 SINGLE n 1.085 0.0150 0.941 0.0175 +OYZ C27 H16 SINGLE n 1.085 0.0150 0.943 0.0175 +OYZ C32 H17 SINGLE n 1.085 0.0150 0.945 0.0145 +OYZ C33 H18 SINGLE n 1.085 0.0150 0.946 0.0100 +OYZ N11 H19 SINGLE n 1.013 0.0120 0.877 0.0200 +OYZ C12 H20 SINGLE n 1.092 0.0100 0.984 0.0200 +OYZ C16 H21 SINGLE n 1.092 0.0100 0.972 0.0164 +OYZ C16 H22 SINGLE n 1.092 0.0100 0.972 0.0164 +OYZ C16 H23 SINGLE n 1.092 0.0100 0.972 0.0164 loop_ _chem_comp_angle.comp_id @@ -153,106 +215,106 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OYZ C9 C4 C3 119.432 1.50 -OYZ C9 C4 C5 119.294 1.98 -OYZ C3 C4 C5 121.274 1.50 -OYZ C4 C5 C6 111.466 2.73 -OYZ C4 C5 H1 108.529 1.50 -OYZ C4 C5 H2 108.529 1.50 -OYZ C6 C5 H1 108.350 1.50 -OYZ C6 C5 H2 108.350 1.50 -OYZ H1 C5 H2 106.174 3.00 -OYZ N7 C6 C5 124.006 3.00 -OYZ N7 C6 H3 118.083 1.50 -OYZ C5 C6 H3 117.911 1.79 -OYZ C9 C8 N7 113.467 1.62 -OYZ C9 C8 H4 108.953 1.50 -OYZ C9 C8 H5 108.953 1.50 -OYZ N7 C8 H4 107.659 1.62 -OYZ N7 C8 H5 107.659 1.62 -OYZ H4 C8 H5 108.440 1.83 -OYZ C12 C13 O15 117.218 1.75 -OYZ C12 C13 O14 117.218 1.75 -OYZ O15 C13 O14 125.564 1.50 -OYZ N18 C17 C2 177.968 1.50 -OYZ C21 C20 C19 120.932 1.50 -OYZ C21 C20 H6 119.459 1.50 -OYZ C19 C20 H6 119.609 1.50 -OYZ C22 C21 C20 121.164 1.50 -OYZ C22 C21 H7 119.425 1.50 -OYZ C20 C21 H7 119.412 1.50 -OYZ C23 C22 C21 121.196 1.50 -OYZ C23 C22 C32 121.196 1.50 -OYZ C21 C22 C32 117.607 1.50 -OYZ C25 C24 C23 120.548 1.50 -OYZ C25 C24 O29 123.239 2.10 -OYZ C23 C24 O29 116.212 1.50 -OYZ C27 C26 C25 120.527 1.50 -OYZ C27 C26 H8 119.921 1.50 -OYZ C25 C26 H8 119.552 1.50 -OYZ C27 C28 C23 121.485 1.50 -OYZ C27 C28 H9 119.508 1.50 -OYZ C23 C28 H9 119.008 1.50 -OYZ C30 C31 H10 109.553 1.50 -OYZ C30 C31 H11 109.553 1.50 -OYZ C30 C31 H12 109.553 1.50 -OYZ H10 C31 H11 109.410 1.50 -OYZ H10 C31 H12 109.410 1.50 -OYZ H11 C31 H12 109.410 1.50 -OYZ O29 C30 C31 107.613 1.50 -OYZ O29 C30 H13 110.040 1.50 -OYZ O29 C30 H14 110.040 1.50 -OYZ C31 C30 H13 110.271 1.50 -OYZ C31 C30 H14 110.271 1.50 -OYZ H13 C30 H14 108.599 1.50 -OYZ C24 O29 C30 117.464 1.77 -OYZ C26 C25 C24 119.382 1.50 -OYZ C26 C25 H15 120.322 1.50 -OYZ C24 C25 H15 120.297 1.50 -OYZ C26 C27 C28 120.080 1.50 -OYZ C26 C27 H16 120.012 1.50 -OYZ C28 C27 H16 119.908 1.50 -OYZ C28 C23 C24 117.979 1.50 -OYZ C28 C23 C22 119.566 1.50 -OYZ C24 C23 C22 122.454 1.50 -OYZ C22 C32 C33 121.164 1.50 -OYZ C22 C32 H17 119.425 1.50 -OYZ C33 C32 H17 119.412 1.50 -OYZ C32 C33 C19 120.932 1.50 -OYZ C32 C33 H18 119.459 1.50 -OYZ C19 C33 H18 119.609 1.50 -OYZ C20 C19 C33 118.202 1.50 -OYZ C20 C19 C1 120.899 1.50 -OYZ C33 C19 C1 120.899 1.50 -OYZ C19 C1 N10 117.129 1.50 -OYZ C19 C1 C2 122.099 1.79 -OYZ N10 C1 C2 120.772 1.50 -OYZ C1 C2 C17 120.011 1.50 -OYZ C1 C2 C3 119.621 1.50 -OYZ C17 C2 C3 120.369 2.35 -OYZ C1 N10 C9 119.039 1.50 -OYZ N10 C9 C8 117.552 2.22 -OYZ N10 C9 C4 121.745 1.50 -OYZ C8 C9 C4 120.703 1.98 -OYZ C8 N7 C6 118.328 2.71 -OYZ C2 C3 C4 119.392 1.73 -OYZ C2 C3 N11 119.375 2.55 -OYZ C4 C3 N11 121.233 1.57 -OYZ C3 N11 C12 123.618 1.99 -OYZ C3 N11 H19 118.005 2.27 -OYZ C12 N11 H19 118.377 1.55 -OYZ N11 C12 C16 110.884 1.50 -OYZ N11 C12 C13 111.249 2.34 -OYZ N11 C12 H20 108.807 1.50 -OYZ C16 C12 C13 110.921 3.00 -OYZ C16 C12 H20 108.345 1.59 -OYZ C13 C12 H20 106.938 1.92 -OYZ C12 C16 H21 109.468 1.50 -OYZ C12 C16 H22 109.468 1.50 -OYZ C12 C16 H23 109.468 1.50 -OYZ H21 C16 H22 109.386 1.50 -OYZ H21 C16 H23 109.386 1.50 -OYZ H22 C16 H23 109.386 1.50 +OYZ C9 C4 C3 119.595 2.55 +OYZ C9 C4 C5 119.972 3.00 +OYZ C3 C4 C5 120.433 3.00 +OYZ C4 C5 C6 111.873 1.50 +OYZ C4 C5 H1 108.906 3.00 +OYZ C4 C5 H2 108.906 3.00 +OYZ C6 C5 H1 108.740 1.50 +OYZ C6 C5 H2 108.740 1.50 +OYZ H1 C5 H2 105.514 3.00 +OYZ N7 C6 C5 123.528 3.00 +OYZ N7 C6 H3 115.517 1.50 +OYZ C5 C6 H3 120.954 3.00 +OYZ C9 C8 N7 112.814 2.89 +OYZ C9 C8 H4 108.880 1.50 +OYZ C9 C8 H5 108.880 1.50 +OYZ N7 C8 H4 107.228 3.00 +OYZ N7 C8 H5 107.228 3.00 +OYZ H4 C8 H5 108.669 3.00 +OYZ C12 C13 O15 117.435 1.73 +OYZ C12 C13 O14 117.435 1.73 +OYZ O15 C13 O14 125.130 1.50 +OYZ N18 C17 C2 180.000 3.00 +OYZ C21 C20 C19 120.942 1.50 +OYZ C21 C20 H6 119.420 1.50 +OYZ C19 C20 H6 119.639 1.50 +OYZ C22 C21 C20 121.128 1.50 +OYZ C22 C21 H7 119.486 1.50 +OYZ C20 C21 H7 119.387 1.50 +OYZ C23 C22 C21 121.175 1.50 +OYZ C23 C22 C32 121.175 1.50 +OYZ C21 C22 C32 117.650 1.50 +OYZ C25 C24 C23 120.613 1.50 +OYZ C25 C24 O29 121.937 3.00 +OYZ C23 C24 O29 117.450 3.00 +OYZ C27 C26 C25 120.481 1.50 +OYZ C27 C26 H8 119.954 1.50 +OYZ C25 C26 H8 119.564 1.50 +OYZ C27 C28 C23 121.338 1.50 +OYZ C27 C28 H9 119.532 1.50 +OYZ C23 C28 H9 119.130 1.50 +OYZ C30 C31 H10 109.543 1.50 +OYZ C30 C31 H11 109.543 1.50 +OYZ C30 C31 H12 109.543 1.50 +OYZ H10 C31 H11 109.425 1.50 +OYZ H10 C31 H12 109.425 1.50 +OYZ H11 C31 H12 109.425 1.50 +OYZ O29 C30 C31 107.879 3.00 +OYZ O29 C30 H13 110.008 1.50 +OYZ O29 C30 H14 110.008 1.50 +OYZ C31 C30 H13 110.187 1.50 +OYZ C31 C30 H14 110.187 1.50 +OYZ H13 C30 H14 108.501 1.50 +OYZ C24 O29 C30 119.025 2.32 +OYZ C26 C25 C24 119.325 1.50 +OYZ C26 C25 H15 120.343 1.50 +OYZ C24 C25 H15 120.332 1.50 +OYZ C26 C27 C28 120.064 1.50 +OYZ C26 C27 H16 120.029 1.50 +OYZ C28 C27 H16 119.907 1.50 +OYZ C28 C23 C24 118.179 1.50 +OYZ C28 C23 C22 119.473 1.50 +OYZ C24 C23 C22 122.348 1.50 +OYZ C22 C32 C33 121.128 1.50 +OYZ C22 C32 H17 119.486 1.50 +OYZ C33 C32 H17 119.387 1.50 +OYZ C32 C33 C19 120.942 1.50 +OYZ C32 C33 H18 119.420 1.50 +OYZ C19 C33 H18 119.639 1.50 +OYZ C20 C19 C33 118.212 1.50 +OYZ C20 C19 C1 120.894 3.00 +OYZ C33 C19 C1 120.894 3.00 +OYZ C19 C1 N10 117.516 1.50 +OYZ C19 C1 C2 121.878 3.00 +OYZ N10 C1 C2 120.606 1.50 +OYZ C1 C2 C17 120.226 3.00 +OYZ C1 C2 C3 119.761 2.35 +OYZ C17 C2 C3 120.013 3.00 +OYZ C1 N10 C9 118.701 1.50 +OYZ N10 C9 C8 117.482 3.00 +OYZ N10 C9 C4 121.900 1.50 +OYZ C8 C9 C4 120.619 3.00 +OYZ C8 N7 C6 123.523 3.00 +OYZ C2 C3 C4 119.437 3.00 +OYZ C2 C3 N11 119.522 3.00 +OYZ C4 C3 N11 121.041 3.00 +OYZ C3 N11 C12 122.880 3.00 +OYZ C3 N11 H19 120.392 3.00 +OYZ C12 N11 H19 116.727 3.00 +OYZ N11 C12 C16 112.152 1.50 +OYZ N11 C12 C13 111.097 3.00 +OYZ N11 C12 H20 108.590 1.50 +OYZ C16 C12 C13 111.259 3.00 +OYZ C16 C12 H20 108.002 3.00 +OYZ C13 C12 H20 108.235 1.50 +OYZ C12 C16 H21 110.052 3.00 +OYZ C12 C16 H22 110.052 3.00 +OYZ C12 C16 H23 110.052 3.00 +OYZ H21 C16 H22 109.365 1.60 +OYZ H21 C16 H23 109.365 1.60 +OYZ H22 C16 H23 109.365 1.60 loop_ _chem_comp_tor.comp_id @@ -264,39 +326,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -OYZ sp2_sp3_16 C9 C4 C5 C6 0.000 10.0 6 -OYZ const_21 C3 C4 C9 N10 0.000 10.0 2 -OYZ const_67 N11 C3 C4 C9 180.000 10.0 2 -OYZ const_41 C24 C25 C26 C27 0.000 10.0 2 -OYZ const_45 C25 C26 C27 C28 0.000 10.0 2 -OYZ const_49 C26 C27 C28 C23 0.000 10.0 2 -OYZ const_53 C24 C23 C28 C27 0.000 10.0 2 -OYZ sp3_sp3_4 O29 C30 C31 H10 180.000 10.0 3 -OYZ sp3_sp3_1 C31 C30 O29 C24 180.000 10.0 3 -OYZ const_13 C22 C32 C33 C19 0.000 10.0 2 -OYZ const_17 C20 C19 C33 C32 0.000 10.0 2 -OYZ sp2_sp3_10 N7 C6 C5 C4 0.000 10.0 6 -OYZ sp2_sp2_11 N10 C1 C19 C20 0.000 5.0 2 -OYZ const_32 C19 C1 C2 C17 0.000 10.0 2 -OYZ const_28 C19 C1 N10 C9 180.000 10.0 2 -OYZ const_36 C17 C2 C3 N11 0.000 10.0 2 -OYZ const_26 C8 C9 N10 C1 180.000 10.0 2 -OYZ sp2_sp2_13 C2 C3 N11 C12 180.000 5.0 2 -OYZ sp2_sp3_22 C3 N11 C12 C16 0.000 10.0 6 -OYZ sp3_sp3_13 N11 C12 C16 H21 180.000 10.0 3 -OYZ sp2_sp2_1 C5 C6 N7 C8 0.000 5.0 2 -OYZ sp2_sp3_4 N10 C9 C8 N7 180.000 10.0 6 -OYZ sp2_sp3_7 C6 N7 C8 C9 0.000 10.0 6 -OYZ sp2_sp3_28 O15 C13 C12 N11 0.000 10.0 6 -OYZ other_tor_1 N18 C17 C2 C1 90.000 10.0 1 -OYZ const_61 C33 C19 C20 C21 0.000 10.0 2 -OYZ const_sp2_sp2_1 C19 C20 C21 C22 0.000 5.0 2 -OYZ const_sp2_sp2_6 C20 C21 C22 C23 180.000 5.0 2 -OYZ sp2_sp2_3 C21 C22 C23 C28 180.000 5.0 2 -OYZ const_11 C23 C22 C32 C33 180.000 10.0 2 -OYZ sp2_sp2_7 C25 C24 O29 C30 180.000 5.0 2 -OYZ const_39 O29 C24 C25 C26 180.000 10.0 2 -OYZ const_58 C28 C23 C24 O29 180.000 10.0 2 +OYZ sp2_sp3_1 C9 C4 C5 C6 0.000 20.0 6 +OYZ const_0 C3 C4 C9 N10 0.000 0.0 1 +OYZ const_1 N11 C3 C4 C9 180.000 0.0 1 +OYZ const_2 C24 C25 C26 C27 0.000 0.0 1 +OYZ const_3 C25 C26 C27 C28 0.000 0.0 1 +OYZ const_4 C26 C27 C28 C23 0.000 0.0 1 +OYZ const_5 C24 C23 C28 C27 0.000 0.0 1 +OYZ sp3_sp3_1 O29 C30 C31 H10 180.000 10.0 3 +OYZ sp2_sp3_2 C31 C30 O29 C24 180.000 20.0 3 +OYZ const_6 C22 C32 C33 C19 0.000 0.0 1 +OYZ const_7 C20 C19 C33 C32 0.000 0.0 1 +OYZ sp2_sp3_3 N7 C6 C5 C4 0.000 20.0 6 +OYZ sp2_sp2_1 N10 C1 C19 C20 0.000 5.0 2 +OYZ const_8 C19 C1 C2 C17 0.000 0.0 1 +OYZ const_9 C19 C1 N10 C9 180.000 0.0 1 +OYZ const_10 C17 C2 C3 N11 0.000 0.0 1 +OYZ const_11 C8 C9 N10 C1 180.000 0.0 1 +OYZ sp2_sp2_2 C2 C3 N11 C12 180.000 5.0 2 +OYZ sp2_sp3_4 C3 N11 C12 C16 0.000 20.0 6 +OYZ sp3_sp3_2 N11 C12 C16 H21 180.000 10.0 3 +OYZ sp2_sp2_3 C5 C6 N7 C8 0.000 5.0 1 +OYZ sp2_sp3_5 N10 C9 C8 N7 180.000 20.0 6 +OYZ sp2_sp3_6 C6 N7 C8 C9 0.000 20.0 6 +OYZ sp2_sp3_7 O15 C13 C12 N11 0.000 20.0 6 +OYZ const_12 C33 C19 C20 C21 0.000 0.0 1 +OYZ const_13 C19 C20 C21 C22 0.000 0.0 1 +OYZ const_14 C20 C21 C22 C23 180.000 0.0 1 +OYZ sp2_sp2_4 C21 C22 C23 C28 180.000 5.0 2 +OYZ const_15 C23 C22 C32 C33 180.000 0.0 1 +OYZ sp2_sp2_5 C25 C24 O29 C30 180.000 5.0 2 +OYZ const_16 O29 C24 C25 C26 180.000 0.0 1 +OYZ const_17 C28 C23 C24 O29 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -313,15 +374,15 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -OYZ plan-1 C1 0.020 +OYZ plan-1 C1 0.020 OYZ plan-1 C17 0.020 OYZ plan-1 C19 0.020 -OYZ plan-1 C2 0.020 -OYZ plan-1 C3 0.020 -OYZ plan-1 C4 0.020 -OYZ plan-1 C5 0.020 -OYZ plan-1 C8 0.020 -OYZ plan-1 C9 0.020 +OYZ plan-1 C2 0.020 +OYZ plan-1 C3 0.020 +OYZ plan-1 C4 0.020 +OYZ plan-1 C5 0.020 +OYZ plan-1 C8 0.020 +OYZ plan-1 C9 0.020 OYZ plan-1 N10 0.020 OYZ plan-1 N11 0.020 OYZ plan-2 C22 0.020 @@ -333,10 +394,10 @@ OYZ plan-2 C27 0.020 OYZ plan-2 C28 0.020 OYZ plan-2 H15 0.020 OYZ plan-2 H16 0.020 -OYZ plan-2 H8 0.020 -OYZ plan-2 H9 0.020 +OYZ plan-2 H8 0.020 +OYZ plan-2 H9 0.020 OYZ plan-2 O29 0.020 -OYZ plan-3 C1 0.020 +OYZ plan-3 C1 0.020 OYZ plan-3 C19 0.020 OYZ plan-3 C20 0.020 OYZ plan-3 C21 0.020 @@ -346,40 +407,70 @@ OYZ plan-3 C32 0.020 OYZ plan-3 C33 0.020 OYZ plan-3 H17 0.020 OYZ plan-3 H18 0.020 -OYZ plan-3 H6 0.020 -OYZ plan-3 H7 0.020 -OYZ plan-4 C5 0.020 -OYZ plan-4 C6 0.020 -OYZ plan-4 H3 0.020 -OYZ plan-4 N7 0.020 +OYZ plan-3 H6 0.020 +OYZ plan-3 H7 0.020 +OYZ plan-4 C5 0.020 +OYZ plan-4 C6 0.020 +OYZ plan-4 H3 0.020 +OYZ plan-4 N7 0.020 OYZ plan-5 C12 0.020 OYZ plan-5 C13 0.020 OYZ plan-5 O14 0.020 OYZ plan-5 O15 0.020 OYZ plan-6 C12 0.020 -OYZ plan-6 C3 0.020 +OYZ plan-6 C3 0.020 OYZ plan-6 H19 0.020 OYZ plan-6 N11 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +OYZ ring-1 C4 NO +OYZ ring-1 C5 NO +OYZ ring-1 C6 NO +OYZ ring-1 C8 NO +OYZ ring-1 C9 NO +OYZ ring-1 N7 NO +OYZ ring-2 C4 YES +OYZ ring-2 C1 YES +OYZ ring-2 C2 YES +OYZ ring-2 N10 YES +OYZ ring-2 C9 YES +OYZ ring-2 C3 YES +OYZ ring-3 C24 YES +OYZ ring-3 C26 YES +OYZ ring-3 C28 YES +OYZ ring-3 C25 YES +OYZ ring-3 C27 YES +OYZ ring-3 C23 YES +OYZ ring-4 C20 YES +OYZ ring-4 C21 YES +OYZ ring-4 C22 YES +OYZ ring-4 C32 YES +OYZ ring-4 C33 YES +OYZ ring-4 C19 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -OYZ InChI InChI 1.03 InChI=1S/C26H24N4O3/c1-3-33-23-7-5-4-6-19(23)17-8-10-18(11-9-17)24-21(14-27)25(29-16(2)26(31)32)20-12-13-28-15-22(20)30-24/h4-11,13,16H,3,12,15H2,1-2H3,(H,29,30)(H,31,32)/t16-/m1/s1 -OYZ InChIKey InChI 1.03 NURQHDXPRQBOKW-MRXNPFEDSA-N -OYZ SMILES_CANONICAL CACTVS 3.385 CCOc1ccccc1c2ccc(cc2)c3nc4CN=CCc4c(N[C@H](C)C(O)=O)c3C#N -OYZ SMILES CACTVS 3.385 CCOc1ccccc1c2ccc(cc2)c3nc4CN=CCc4c(N[CH](C)C(O)=O)c3C#N -OYZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CCOc1ccccc1c2ccc(cc2)c3c(c(c4c(n3)CN=CC4)N[C@H](C)C(=O)O)C#N -OYZ SMILES "OpenEye OEToolkits" 2.0.7 CCOc1ccccc1c2ccc(cc2)c3c(c(c4c(n3)CN=CC4)NC(C)C(=O)O)C#N +OYZ InChI InChI 1.03 "InChI=1S/C26H24N4O3/c1-3-33-23-7-5-4-6-19(23)17-8-10-18(11-9-17)24-21(14-27)25(29-16(2)26(31)32)20-12-13-28-15-22(20)30-24/h4-11,13,16H,3,12,15H2,1-2H3,(H,29,30)(H,31,32)/t16-/m1/s1" +OYZ InChIKey InChI 1.03 NURQHDXPRQBOKW-MRXNPFEDSA-N +OYZ SMILES_CANONICAL CACTVS 3.385 "CCOc1ccccc1c2ccc(cc2)c3nc4CN=CCc4c(N[C@H](C)C(O)=O)c3C#N" +OYZ SMILES CACTVS 3.385 "CCOc1ccccc1c2ccc(cc2)c3nc4CN=CCc4c(N[CH](C)C(O)=O)c3C#N" +OYZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOc1ccccc1c2ccc(cc2)c3c(c(c4c(n3)CN=CC4)N[C@H](C)C(=O)O)C#N" +OYZ SMILES "OpenEye OEToolkits" 2.0.7 "CCOc1ccccc1c2ccc(cc2)c3c(c(c4c(n3)CN=CC4)NC(C)C(=O)O)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -OYZ acedrg 243 "dictionary generator" -OYZ acedrg_database 11 "data source" -OYZ rdkit 2017.03.2 "Chemoinformatics tool" -OYZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OYZ acedrg 326 "dictionary generator" +OYZ acedrg_database 12 "data source" +OYZ rdkit 2023.03.3 "Chemoinformatics tool" +OYZ servalcat 0.4.120 'optimization tool' diff --git a/o/OZ5.cif b/o/OZ5.cif index 8f37fc8d3..670ed43b8 100644 --- a/o/OZ5.cif +++ b/o/OZ5.cif @@ -13,132 +13,191 @@ data_comp_OZ5 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OZ5 C4 C CR16 0 6.034 6.227 -10.746 -OZ5 C5 C CR16 0 6.823 7.313 -10.523 -OZ5 C6 C CR6 0 5.811 3.730 -10.606 -OZ5 C7 C CR6 0 6.435 2.517 -10.225 -OZ5 C8 C CR6 0 7.735 2.539 -9.685 -OZ5 C10 C CR16 0 9.061 0.479 -10.216 -OZ5 C13 C CR16 0 9.180 -0.226 -7.547 -OZ5 C15 C CSP 0 5.758 1.258 -10.382 -OZ5 C21 C CH3 0 5.585 4.794 -13.764 -OZ5 C22 C CH2 0 5.157 3.354 -13.520 -OZ5 C24 C CH1 0 4.103 3.183 -12.418 -OZ5 C28 C CR6 0 12.459 -3.400 -7.130 -OZ5 C1 C CR16 0 8.583 6.049 -9.669 -OZ5 C2 C CR66 0 7.844 4.867 -9.863 -OZ5 C3 C CR66 0 6.536 4.949 -10.416 -OZ5 C9 C CR6 0 8.446 1.300 -9.271 -OZ5 C11 C CR16 0 9.724 -0.676 -9.830 -OZ5 C12 C CR6 0 9.797 -1.052 -8.488 -OZ5 C14 C CR16 0 8.518 0.927 -7.930 -OZ5 N16 N NRD6 0 8.082 7.245 -9.993 -OZ5 N17 N NRD6 0 8.409 3.669 -9.513 -OZ5 C18 C CR6 0 10.507 -2.286 -8.076 -OZ5 N19 N NSP 0 5.225 0.243 -10.465 -OZ5 N20 N NH1 0 4.524 3.743 -11.139 -OZ5 C23 C C 0 2.737 3.751 -12.875 -OZ5 O25 O O 0 2.016 3.008 -13.569 -OZ5 O26 O OC -1 2.449 4.913 -12.520 -OZ5 C27 C CR6 0 11.782 -2.242 -7.520 -OZ5 C29 C CR16 0 11.824 -4.629 -7.310 -OZ5 C30 C CR16 0 10.556 -4.702 -7.862 -OZ5 C31 C CR16 0 9.905 -3.539 -8.241 -OZ5 F32 F F 0 12.387 -1.051 -7.349 -OZ5 C33 C CH3 0 13.835 -3.337 -6.530 -OZ5 H1 H H 0 5.152 6.323 -11.123 -OZ5 H2 H H 0 6.491 8.166 -10.743 -OZ5 H3 H H 0 9.025 0.711 -11.131 -OZ5 H4 H H 0 9.216 -0.458 -6.633 -OZ5 H5 H H 0 6.493 4.921 -13.438 -OZ5 H6 H H 0 4.989 5.403 -13.300 -OZ5 H7 H H 0 5.558 4.982 -14.719 -OZ5 H8 H H 0 5.946 2.822 -13.288 -OZ5 H9 H H 0 4.792 2.990 -14.354 -OZ5 H10 H H 0 3.955 2.206 -12.296 -OZ5 H11 H H 0 9.454 6.010 -9.303 -OZ5 H12 H H 0 10.133 -1.217 -10.486 -OZ5 H13 H H 0 8.109 1.468 -7.272 -OZ5 H14 H H 0 3.921 4.127 -10.641 -OZ5 H16 H H 0 12.266 -5.421 -7.052 -OZ5 H17 H H 0 10.137 -5.541 -7.979 -OZ5 H18 H H 0 9.042 -3.588 -8.617 -OZ5 H19 H H 0 14.401 -2.755 -7.062 -OZ5 H20 H H 0 14.228 -4.224 -6.504 -OZ5 H21 H H 0 13.784 -2.987 -5.625 +OZ5 C4 C1 C CR16 0 -4.142 -3.300 0.385 +OZ5 C5 C2 C CR16 0 -4.029 -4.608 0.740 +OZ5 C6 C3 C CR6 0 -2.955 -1.112 -0.077 +OZ5 C7 C4 C CR6 0 -1.692 -0.467 -0.038 +OZ5 C8 C5 C CR6 0 -0.475 -1.227 0.198 +OZ5 C10 C6 C CR16 0 1.217 0.555 0.805 +OZ5 C13 C7 C CR16 0 3.257 -0.897 -0.324 +OZ5 C15 C8 C CSP 0 -1.534 0.900 -0.441 +OZ5 C21 C9 C CH3 0 -7.241 0.382 0.007 +OZ5 C22 C10 C CH2 0 -6.002 0.894 0.748 +OZ5 C24 C11 C CH1 0 -4.687 0.887 -0.047 +OZ5 C28 C12 C CR6 0 6.571 2.692 -0.089 +OZ5 C1 C13 C CR16 0 -1.760 -4.512 0.946 +OZ5 C2 C14 C CR66 0 -1.759 -3.142 0.590 +OZ5 C3 C15 C CR66 0 -2.978 -2.506 0.298 +OZ5 C9 C16 C CR6 0 0.915 -0.688 0.254 +OZ5 C11 C17 C CR16 0 2.511 1.044 0.819 +OZ5 C12 C18 C CR6 0 3.580 0.317 0.289 +OZ5 C14 C19 C CR16 0 1.965 -1.386 -0.336 +OZ5 N16 N1 N N20 0 -2.851 -5.224 1.026 +OZ5 N17 N2 N N20 0 -0.555 -2.499 0.550 +OZ5 C18 C20 C CR6 0 4.976 0.860 0.269 +OZ5 N19 N3 N NSP 0 -1.412 1.989 -0.767 +OZ5 N20 N4 N NH1 0 -4.202 -0.473 -0.334 +OZ5 C23 C21 C C 0 -4.742 1.737 -1.339 +OZ5 O25 O1 O O 0 -4.536 2.966 -1.221 +OZ5 O26 O2 O OC -1 -4.988 1.153 -2.422 +OZ5 C27 C22 C CR6 0 5.272 2.199 -0.032 +OZ5 C29 C23 C CR16 0 7.622 1.813 0.134 +OZ5 C30 C24 C CR16 0 7.380 0.483 0.398 +OZ5 C31 C25 C CR16 0 6.080 0.011 0.432 +OZ5 F32 F1 F F 0 4.277 3.088 -0.255 +OZ5 C33 C26 C CH3 0 6.821 4.149 -0.378 +OZ5 H1 H1 H H 0 -4.997 -2.929 0.197 +OZ5 H2 H2 H H 0 -4.815 -5.127 0.795 +OZ5 H3 H3 H H 0 0.535 1.060 1.222 +OZ5 H4 H4 H H 0 3.941 -1.414 -0.719 +OZ5 H5 H5 H H 0 -8.003 0.375 0.617 +OZ5 H6 H6 H H 0 -7.079 -0.524 -0.318 +OZ5 H7 H7 H H 0 -7.439 0.968 -0.748 +OZ5 H8 H8 H H 0 -5.878 0.353 1.554 +OZ5 H9 H9 H H 0 -6.177 1.809 1.048 +OZ5 H10 H10 H H 0 -4.017 1.319 0.549 +OZ5 H11 H11 H H 0 -0.954 -4.936 1.147 +OZ5 H12 H12 H H 0 2.678 1.870 1.243 +OZ5 H13 H13 H H 0 1.797 -2.224 -0.741 +OZ5 H14 H14 H H 0 -4.754 -0.926 -0.839 +OZ5 H16 H16 H H 0 8.509 2.132 0.097 +OZ5 H17 H17 H H 0 8.102 -0.109 0.546 +OZ5 H18 H18 H H 0 5.932 -0.897 0.634 +OZ5 H19 H19 H H 0 6.320 4.418 -1.166 +OZ5 H20 H20 H H 0 7.769 4.300 -0.536 +OZ5 H21 H21 H H 0 6.535 4.685 0.381 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OZ5 C4 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]H)(H){1|N<2>,1|N<3>,2|C<3>} +OZ5 C5 C[6a](C[6a]C[6a,6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +OZ5 C6 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(NCH){1|H<1>,1|N<2>,3|C<3>} +OZ5 C7 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]N)(CN){4|C<3>} +OZ5 C8 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]C[6a]C){1|N<3>,2|H<1>,4|C<3>} +OZ5 C10 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +OZ5 C13 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +OZ5 C15 C(C[6a]C[6a]2)(N) +OZ5 C21 C(CCHH)(H)3 +OZ5 C22 C(CCHN)(CH3)(H)2 +OZ5 C24 C(NC[6a]H)(CCHH)(COO)(H) +OZ5 C28 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CH3){1|H<1>,2|C<3>} +OZ5 C1 C[6a](C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a])(H){1|H<1>,3|C<3>} +OZ5 C2 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[6a]H)(N[6a]C[6a]){1|H<1>,1|N<3>,3|C<3>} +OZ5 C3 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|C<2>,1|C<3>,1|N<2>,2|H<1>} +OZ5 C9 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)2{1|C<2>,2|H<1>,3|C<3>} +OZ5 C11 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +OZ5 C12 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|F<1>,3|C<3>,3|H<1>} +OZ5 C14 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +OZ5 N16 N[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|N<2>} +OZ5 N17 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2){1|C<2>,1|H<1>,1|N<2>,4|C<3>} +OZ5 C18 C[6a](C[6a]C[6a]2)(C[6a]C[6a]F)(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>} +OZ5 N19 N(CC[6a]) +OZ5 N20 N(C[6a]C[6a,6a]C[6a])(CCCH)(H) +OZ5 C23 C(CCHN)(O)2 +OZ5 O25 O(CCO) +OZ5 O26 O(CCO) +OZ5 C27 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(F){2|H<1>,3|C<3>} +OZ5 C29 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|H<1>} +OZ5 C30 C[6a](C[6a]C[6a]H)2(H){1|C<4>,2|C<3>} +OZ5 C31 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|F<1>,1|H<1>,3|C<3>} +OZ5 F32 F(C[6a]C[6a]2) +OZ5 C33 C(C[6a]C[6a]2)(H)3 +OZ5 H1 H(C[6a]C[6a,6a]C[6a]) +OZ5 H2 H(C[6a]C[6a]N[6a]) +OZ5 H3 H(C[6a]C[6a]2) +OZ5 H4 H(C[6a]C[6a]2) +OZ5 H5 H(CCHH) +OZ5 H6 H(CCHH) +OZ5 H7 H(CCHH) +OZ5 H8 H(CCCH) +OZ5 H9 H(CCCH) +OZ5 H10 H(CCCN) +OZ5 H11 H(C[6a]C[6a,6a]N[6a]) +OZ5 H12 H(C[6a]C[6a]2) +OZ5 H13 H(C[6a]C[6a]2) +OZ5 H14 H(NC[6a]C) +OZ5 H16 H(C[6a]C[6a]2) +OZ5 H17 H(C[6a]C[6a]2) +OZ5 H18 H(C[6a]C[6a]2) +OZ5 H19 H(CC[6a]HH) +OZ5 H20 H(CC[6a]HH) +OZ5 H21 H(CC[6a]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OZ5 C21 C22 SINGLE n 1.515 0.0196 1.515 0.0196 -OZ5 C23 O25 DOUBLE n 1.247 0.0187 1.247 0.0187 -OZ5 C22 C24 SINGLE n 1.531 0.0100 1.531 0.0100 -OZ5 C23 O26 SINGLE n 1.247 0.0187 1.247 0.0187 -OZ5 C24 C23 SINGLE n 1.546 0.0100 1.546 0.0100 -OZ5 C24 N20 SINGLE n 1.452 0.0100 1.452 0.0100 -OZ5 C6 N20 SINGLE n 1.373 0.0200 1.373 0.0200 -OZ5 C15 N19 TRIPLE n 1.149 0.0200 1.149 0.0200 -OZ5 C7 C15 SINGLE n 1.436 0.0100 1.436 0.0100 -OZ5 C6 C7 DOUBLE y 1.401 0.0141 1.401 0.0141 -OZ5 C6 C3 SINGLE y 1.425 0.0132 1.425 0.0132 +OZ5 C21 C22 SINGLE n 1.514 0.0200 1.514 0.0200 +OZ5 C23 O25 DOUBLE n 1.252 0.0173 1.252 0.0173 +OZ5 C22 C24 SINGLE n 1.527 0.0111 1.527 0.0111 +OZ5 C23 O26 SINGLE n 1.252 0.0173 1.252 0.0173 +OZ5 C24 C23 SINGLE n 1.539 0.0143 1.539 0.0143 +OZ5 C24 N20 SINGLE n 1.465 0.0100 1.465 0.0100 +OZ5 C6 N20 SINGLE n 1.387 0.0200 1.387 0.0200 +OZ5 C15 N19 TRIPLE n 1.143 0.0104 1.143 0.0104 +OZ5 C7 C15 SINGLE n 1.433 0.0100 1.433 0.0100 +OZ5 C6 C7 DOUBLE y 1.402 0.0129 1.402 0.0129 +OZ5 C6 C3 SINGLE y 1.425 0.0174 1.425 0.0174 OZ5 C10 C11 DOUBLE y 1.383 0.0100 1.383 0.0100 -OZ5 C10 C9 SINGLE y 1.391 0.0100 1.391 0.0100 -OZ5 C4 C3 DOUBLE y 1.410 0.0100 1.410 0.0100 -OZ5 C4 C5 SINGLE y 1.358 0.0100 1.358 0.0100 -OZ5 C7 C8 SINGLE y 1.374 0.0200 1.374 0.0200 -OZ5 C11 C12 SINGLE y 1.392 0.0100 1.392 0.0100 -OZ5 C2 C3 SINGLE y 1.421 0.0106 1.421 0.0106 -OZ5 C5 N16 DOUBLE y 1.362 0.0100 1.362 0.0100 -OZ5 C8 C9 SINGLE n 1.486 0.0100 1.486 0.0100 -OZ5 C8 N17 DOUBLE y 1.321 0.0100 1.321 0.0100 -OZ5 C2 N17 SINGLE y 1.367 0.0100 1.367 0.0100 -OZ5 C1 C2 DOUBLE y 1.393 0.0190 1.393 0.0190 -OZ5 C9 C14 DOUBLE y 1.391 0.0100 1.391 0.0100 -OZ5 C1 N16 SINGLE y 1.322 0.0151 1.322 0.0151 -OZ5 C30 C31 DOUBLE y 1.384 0.0100 1.384 0.0100 -OZ5 C18 C31 SINGLE y 1.396 0.0100 1.396 0.0100 -OZ5 C12 C18 SINGLE n 1.481 0.0109 1.481 0.0109 -OZ5 C13 C12 DOUBLE y 1.392 0.0100 1.392 0.0100 -OZ5 C29 C30 SINGLE y 1.383 0.0105 1.383 0.0105 -OZ5 C18 C27 DOUBLE y 1.386 0.0100 1.386 0.0100 -OZ5 C13 C14 SINGLE y 1.380 0.0100 1.380 0.0100 -OZ5 C28 C29 DOUBLE y 1.392 0.0100 1.392 0.0100 -OZ5 C28 C27 SINGLE y 1.391 0.0101 1.391 0.0101 -OZ5 C27 F32 SINGLE n 1.346 0.0102 1.346 0.0102 -OZ5 C28 C33 SINGLE n 1.501 0.0100 1.501 0.0100 -OZ5 C4 H1 SINGLE n 1.082 0.0130 0.965 0.0200 -OZ5 C5 H2 SINGLE n 1.082 0.0130 0.942 0.0128 -OZ5 C10 H3 SINGLE n 1.082 0.0130 0.945 0.0105 -OZ5 C13 H4 SINGLE n 1.082 0.0130 0.944 0.0200 -OZ5 C21 H5 SINGLE n 1.089 0.0100 0.973 0.0157 -OZ5 C21 H6 SINGLE n 1.089 0.0100 0.973 0.0157 -OZ5 C21 H7 SINGLE n 1.089 0.0100 0.973 0.0157 -OZ5 C22 H8 SINGLE n 1.089 0.0100 0.980 0.0200 -OZ5 C22 H9 SINGLE n 1.089 0.0100 0.980 0.0200 -OZ5 C24 H10 SINGLE n 1.089 0.0100 0.996 0.0100 -OZ5 C1 H11 SINGLE n 1.082 0.0130 0.946 0.0187 -OZ5 C11 H12 SINGLE n 1.082 0.0130 0.944 0.0200 -OZ5 C14 H13 SINGLE n 1.082 0.0130 0.945 0.0105 -OZ5 N20 H14 SINGLE n 1.016 0.0100 0.870 0.0200 -OZ5 C29 H16 SINGLE n 1.082 0.0130 0.943 0.0173 -OZ5 C30 H17 SINGLE n 1.082 0.0130 0.945 0.0184 -OZ5 C31 H18 SINGLE n 1.082 0.0130 0.942 0.0163 -OZ5 C33 H19 SINGLE n 1.089 0.0100 0.971 0.0135 -OZ5 C33 H20 SINGLE n 1.089 0.0100 0.971 0.0135 -OZ5 C33 H21 SINGLE n 1.089 0.0100 0.971 0.0135 +OZ5 C10 C9 SINGLE y 1.390 0.0100 1.390 0.0100 +OZ5 C4 C3 DOUBLE y 1.408 0.0120 1.408 0.0120 +OZ5 C4 C5 SINGLE y 1.359 0.0125 1.359 0.0125 +OZ5 C7 C8 SINGLE y 1.421 0.0189 1.421 0.0189 +OZ5 C11 C12 SINGLE y 1.393 0.0106 1.393 0.0106 +OZ5 C2 C3 SINGLE y 1.410 0.0100 1.410 0.0100 +OZ5 C5 N16 DOUBLE y 1.359 0.0100 1.359 0.0100 +OZ5 C8 C9 SINGLE n 1.480 0.0110 1.480 0.0110 +OZ5 C8 N17 DOUBLE y 1.320 0.0140 1.320 0.0140 +OZ5 C2 N17 SINGLE y 1.368 0.0100 1.368 0.0100 +OZ5 C1 C2 DOUBLE y 1.416 0.0100 1.416 0.0100 +OZ5 C9 C14 DOUBLE y 1.390 0.0100 1.390 0.0100 +OZ5 C1 N16 SINGLE y 1.304 0.0167 1.304 0.0167 +OZ5 C30 C31 DOUBLE y 1.385 0.0100 1.385 0.0100 +OZ5 C18 C31 SINGLE y 1.397 0.0100 1.397 0.0100 +OZ5 C12 C18 SINGLE n 1.484 0.0106 1.484 0.0106 +OZ5 C13 C12 DOUBLE y 1.393 0.0106 1.393 0.0106 +OZ5 C29 C30 SINGLE y 1.383 0.0130 1.383 0.0130 +OZ5 C18 C27 DOUBLE y 1.392 0.0114 1.392 0.0114 +OZ5 C13 C14 SINGLE y 1.382 0.0100 1.382 0.0100 +OZ5 C28 C29 DOUBLE y 1.390 0.0143 1.390 0.0143 +OZ5 C28 C27 SINGLE y 1.387 0.0121 1.387 0.0121 +OZ5 C27 F32 SINGLE n 1.353 0.0100 1.353 0.0100 +OZ5 C28 C33 SINGLE n 1.504 0.0100 1.504 0.0100 +OZ5 C4 H1 SINGLE n 1.085 0.0150 0.953 0.0200 +OZ5 C5 H2 SINGLE n 1.085 0.0150 0.944 0.0172 +OZ5 C10 H3 SINGLE n 1.085 0.0150 0.946 0.0100 +OZ5 C13 H4 SINGLE n 1.085 0.0150 0.945 0.0145 +OZ5 C21 H5 SINGLE n 1.092 0.0100 0.976 0.0140 +OZ5 C21 H6 SINGLE n 1.092 0.0100 0.976 0.0140 +OZ5 C21 H7 SINGLE n 1.092 0.0100 0.976 0.0140 +OZ5 C22 H8 SINGLE n 1.092 0.0100 0.979 0.0200 +OZ5 C22 H9 SINGLE n 1.092 0.0100 0.979 0.0200 +OZ5 C24 H10 SINGLE n 1.092 0.0100 0.996 0.0100 +OZ5 C1 H11 SINGLE n 1.085 0.0150 0.933 0.0151 +OZ5 C11 H12 SINGLE n 1.085 0.0150 0.945 0.0145 +OZ5 C14 H13 SINGLE n 1.085 0.0150 0.946 0.0100 +OZ5 N20 H14 SINGLE n 1.013 0.0120 0.877 0.0200 +OZ5 C29 H16 SINGLE n 1.085 0.0150 0.944 0.0143 +OZ5 C30 H17 SINGLE n 1.085 0.0150 0.945 0.0197 +OZ5 C31 H18 SINGLE n 1.085 0.0150 0.943 0.0157 +OZ5 C33 H19 SINGLE n 1.092 0.0100 0.972 0.0144 +OZ5 C33 H20 SINGLE n 1.092 0.0100 0.972 0.0144 +OZ5 C33 H21 SINGLE n 1.092 0.0100 0.972 0.0144 loop_ _chem_comp_angle.comp_id @@ -147,99 +206,99 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OZ5 C3 C4 C5 119.402 1.50 -OZ5 C3 C4 H1 119.803 1.50 -OZ5 C5 C4 H1 120.795 1.50 -OZ5 C4 C5 N16 123.805 1.50 -OZ5 C4 C5 H2 118.725 1.51 -OZ5 N16 C5 H2 117.470 1.50 -OZ5 N20 C6 C7 119.101 2.55 -OZ5 N20 C6 C3 121.341 1.59 -OZ5 C7 C6 C3 119.558 1.50 -OZ5 C15 C7 C6 120.238 2.35 -OZ5 C15 C7 C8 119.880 1.50 -OZ5 C6 C7 C8 119.882 1.50 -OZ5 C7 C8 C9 122.174 1.79 -OZ5 C7 C8 N17 121.223 1.50 -OZ5 C9 C8 N17 116.603 1.50 -OZ5 C11 C10 C9 120.932 1.50 -OZ5 C11 C10 H3 119.459 1.50 -OZ5 C9 C10 H3 119.609 1.50 -OZ5 C12 C13 C14 121.164 1.50 -OZ5 C12 C13 H4 119.425 1.50 -OZ5 C14 C13 H4 119.412 1.50 -OZ5 N19 C15 C7 177.968 1.50 -OZ5 C22 C21 H5 109.526 1.50 -OZ5 C22 C21 H6 109.526 1.50 -OZ5 C22 C21 H7 109.526 1.50 -OZ5 H5 C21 H6 109.380 1.50 -OZ5 H5 C21 H7 109.380 1.50 -OZ5 H6 C21 H7 109.380 1.50 -OZ5 C21 C22 C24 112.808 1.50 -OZ5 C21 C22 H8 108.917 1.50 -OZ5 C21 C22 H9 108.917 1.50 -OZ5 C24 C22 H8 108.605 1.50 -OZ5 C24 C22 H9 108.605 1.50 -OZ5 H8 C22 H9 107.741 1.50 -OZ5 C22 C24 C23 111.511 2.91 -OZ5 C22 C24 N20 110.930 1.50 -OZ5 C22 C24 H10 108.161 1.50 -OZ5 C23 C24 N20 111.249 2.34 -OZ5 C23 C24 H10 106.938 1.92 -OZ5 N20 C24 H10 108.807 1.50 -OZ5 C29 C28 C27 118.063 1.50 -OZ5 C29 C28 C33 120.430 1.50 -OZ5 C27 C28 C33 121.507 1.50 -OZ5 C2 C1 N16 120.661 1.87 -OZ5 C2 C1 H11 120.545 1.50 -OZ5 N16 C1 H11 118.793 1.50 -OZ5 C3 C2 N17 122.003 1.50 -OZ5 C3 C2 C1 119.569 1.50 -OZ5 N17 C2 C1 118.429 1.50 -OZ5 C6 C3 C4 122.295 1.55 -OZ5 C6 C3 C2 118.553 1.50 -OZ5 C4 C3 C2 119.152 1.50 -OZ5 C10 C9 C8 120.899 1.50 -OZ5 C10 C9 C14 118.202 1.50 -OZ5 C8 C9 C14 120.899 1.50 -OZ5 C10 C11 C12 121.164 1.50 -OZ5 C10 C11 H12 119.412 1.50 -OZ5 C12 C11 H12 119.425 1.50 -OZ5 C11 C12 C18 121.196 1.50 -OZ5 C11 C12 C13 117.607 1.50 -OZ5 C18 C12 C13 121.196 1.50 -OZ5 C9 C14 C13 120.932 1.50 -OZ5 C9 C14 H13 119.609 1.50 -OZ5 C13 C14 H13 119.459 1.50 -OZ5 C5 N16 C1 117.411 1.50 -OZ5 C8 N17 C2 118.781 1.50 -OZ5 C31 C18 C12 120.904 1.53 -OZ5 C31 C18 C27 117.455 1.50 -OZ5 C12 C18 C27 121.641 2.09 -OZ5 C24 N20 C6 123.646 1.99 -OZ5 C24 N20 H14 118.405 1.55 -OZ5 C6 N20 H14 117.948 3.00 -OZ5 O25 C23 O26 125.564 1.50 -OZ5 O25 C23 C24 117.218 1.75 -OZ5 O26 C23 C24 117.218 1.75 -OZ5 C18 C27 C28 121.276 1.50 -OZ5 C18 C27 F32 119.647 1.50 -OZ5 C28 C27 F32 119.077 1.50 -OZ5 C30 C29 C28 121.473 1.50 -OZ5 C30 C29 H16 119.440 1.50 -OZ5 C28 C29 H16 119.087 1.50 -OZ5 C31 C30 C29 120.440 1.50 -OZ5 C31 C30 H17 119.773 1.50 -OZ5 C29 C30 H17 119.786 1.50 -OZ5 C30 C31 C18 121.293 1.50 -OZ5 C30 C31 H18 119.633 1.50 -OZ5 C18 C31 H18 119.075 1.50 -OZ5 C28 C33 H19 110.153 1.50 -OZ5 C28 C33 H20 110.153 1.50 -OZ5 C28 C33 H21 110.153 1.50 -OZ5 H19 C33 H20 109.348 1.50 -OZ5 H19 C33 H21 109.348 1.50 -OZ5 H20 C33 H21 109.348 1.50 +OZ5 C3 C4 C5 118.936 3.00 +OZ5 C3 C4 H1 119.997 1.50 +OZ5 C5 C4 H1 121.067 2.05 +OZ5 C4 C5 N16 123.672 1.50 +OZ5 C4 C5 H2 118.654 1.74 +OZ5 N16 C5 H2 117.673 1.50 +OZ5 N20 C6 C7 120.306 3.00 +OZ5 N20 C6 C3 121.649 3.00 +OZ5 C7 C6 C3 118.044 2.11 +OZ5 C15 C7 C6 122.066 1.51 +OZ5 C15 C7 C8 117.521 3.00 +OZ5 C6 C7 C8 120.413 1.50 +OZ5 C7 C8 C9 122.194 3.00 +OZ5 C7 C8 N17 121.185 1.50 +OZ5 C9 C8 N17 116.622 1.50 +OZ5 C11 C10 C9 120.942 1.50 +OZ5 C11 C10 H3 119.420 1.50 +OZ5 C9 C10 H3 119.639 1.50 +OZ5 C12 C13 C14 121.128 1.50 +OZ5 C12 C13 H4 119.486 1.50 +OZ5 C14 C13 H4 119.387 1.50 +OZ5 N19 C15 C7 180.000 3.00 +OZ5 C22 C21 H5 109.523 1.50 +OZ5 C22 C21 H6 109.523 1.50 +OZ5 C22 C21 H7 109.523 1.50 +OZ5 H5 C21 H6 109.381 1.50 +OZ5 H5 C21 H7 109.381 1.50 +OZ5 H6 C21 H7 109.381 1.50 +OZ5 C21 C22 C24 112.612 1.58 +OZ5 C21 C22 H8 108.779 1.50 +OZ5 C21 C22 H9 108.779 1.50 +OZ5 C24 C22 H8 108.710 1.50 +OZ5 C24 C22 H9 108.710 1.50 +OZ5 H8 C22 H9 107.926 3.00 +OZ5 C22 C24 C23 111.339 3.00 +OZ5 C22 C24 N20 112.126 1.50 +OZ5 C22 C24 H10 108.399 1.75 +OZ5 C23 C24 N20 111.097 3.00 +OZ5 C23 C24 H10 108.235 1.50 +OZ5 N20 C24 H10 108.590 1.50 +OZ5 C29 C28 C27 118.129 1.79 +OZ5 C29 C28 C33 121.151 1.50 +OZ5 C27 C28 C33 120.720 1.50 +OZ5 C2 C1 N16 122.521 1.50 +OZ5 C2 C1 H11 119.790 3.00 +OZ5 N16 C1 H11 117.688 2.86 +OZ5 C3 C2 N17 122.287 1.50 +OZ5 C3 C2 C1 119.286 3.00 +OZ5 N17 C2 C1 118.427 3.00 +OZ5 C6 C3 C4 122.425 2.12 +OZ5 C6 C3 C2 118.786 1.50 +OZ5 C4 C3 C2 118.789 1.50 +OZ5 C10 C9 C8 120.894 1.50 +OZ5 C10 C9 C14 118.212 1.50 +OZ5 C8 C9 C14 120.894 1.50 +OZ5 C10 C11 C12 121.128 1.50 +OZ5 C10 C11 H12 119.387 1.50 +OZ5 C12 C11 H12 119.486 1.50 +OZ5 C11 C12 C18 121.175 1.80 +OZ5 C11 C12 C13 117.650 1.50 +OZ5 C18 C12 C13 121.175 1.80 +OZ5 C9 C14 C13 120.942 1.50 +OZ5 C9 C14 H13 119.639 1.50 +OZ5 C13 C14 H13 119.420 1.50 +OZ5 C5 N16 C1 116.796 1.50 +OZ5 C8 N17 C2 119.285 1.50 +OZ5 C31 C18 C12 121.810 1.50 +OZ5 C31 C18 C27 117.309 1.50 +OZ5 C12 C18 C27 120.881 3.00 +OZ5 C24 N20 C6 123.424 3.00 +OZ5 C24 N20 H14 117.271 3.00 +OZ5 C6 N20 H14 119.305 3.00 +OZ5 O25 C23 O26 125.130 1.50 +OZ5 O25 C23 C24 117.435 1.73 +OZ5 O26 C23 C24 117.435 1.73 +OZ5 C18 C27 C28 121.208 1.94 +OZ5 C18 C27 F32 119.286 1.50 +OZ5 C28 C27 F32 119.507 2.30 +OZ5 C30 C29 C28 121.298 1.50 +OZ5 C30 C29 H16 119.814 1.50 +OZ5 C28 C29 H16 118.888 2.26 +OZ5 C31 C30 C29 120.390 1.50 +OZ5 C31 C30 H17 119.799 1.50 +OZ5 C29 C30 H17 119.811 1.50 +OZ5 C30 C31 C18 121.666 1.50 +OZ5 C30 C31 H18 119.424 1.50 +OZ5 C18 C31 H18 118.910 1.50 +OZ5 C28 C33 H19 109.650 1.50 +OZ5 C28 C33 H20 109.650 1.50 +OZ5 C28 C33 H21 109.650 1.50 +OZ5 H19 C33 H20 109.334 1.91 +OZ5 H19 C33 H21 109.334 1.91 +OZ5 H20 C33 H21 109.334 1.91 loop_ _chem_comp_tor.comp_id @@ -251,38 +310,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -OZ5 const_77 C3 C4 C5 N16 0.000 10.0 2 -OZ5 const_43 C6 C3 C4 C5 180.000 10.0 2 -OZ5 sp2_sp3_7 C6 N20 C24 C22 0.000 10.0 6 -OZ5 sp2_sp3_1 O25 C23 C24 C22 0.000 10.0 6 -OZ5 const_84 F32 C27 C28 C33 0.000 10.0 2 -OZ5 const_23 C33 C28 C29 C30 180.000 10.0 2 -OZ5 sp2_sp3_13 C29 C28 C33 H19 150.000 10.0 6 -OZ5 const_49 N16 C1 C2 C3 0.000 10.0 2 -OZ5 const_53 C2 C1 N16 C5 0.000 10.0 2 -OZ5 const_45 N17 C2 C3 C6 0.000 10.0 2 -OZ5 const_67 C3 C2 N17 C8 0.000 10.0 2 -OZ5 const_17 C13 C14 C9 C10 0.000 10.0 2 -OZ5 const_sp2_sp2_6 C10 C11 C12 C18 180.000 5.0 2 -OZ5 sp2_sp2_9 C11 C12 C18 C31 180.000 5.0 2 -OZ5 const_55 C4 C5 N16 C1 0.000 10.0 2 -OZ5 const_38 C31 C18 C27 F32 180.000 10.0 2 -OZ5 const_35 C12 C18 C31 C30 180.000 10.0 2 -OZ5 const_25 C28 C29 C30 C31 0.000 10.0 2 -OZ5 const_29 C29 C30 C31 C18 0.000 10.0 2 -OZ5 const_72 C4 C3 C6 N20 0.000 10.0 2 -OZ5 sp2_sp2_1 C7 C6 N20 C24 180.000 5.0 2 -OZ5 const_60 N20 C6 C7 C15 0.000 10.0 2 -OZ5 const_64 C15 C7 C8 C9 0.000 10.0 2 -OZ5 other_tor_1 N19 C15 C7 C6 90.000 10.0 1 -OZ5 sp2_sp2_5 C7 C8 C9 C10 180.000 5.0 2 -OZ5 const_65 C7 C8 N17 C2 0.000 10.0 2 -OZ5 const_74 C11 C10 C9 C8 180.000 10.0 2 -OZ5 const_sp2_sp2_1 C9 C10 C11 C12 0.000 5.0 2 -OZ5 const_sp2_sp2_9 C11 C12 C13 C14 0.000 5.0 2 -OZ5 const_13 C12 C13 C14 C9 0.000 10.0 2 -OZ5 sp3_sp3_1 H5 C21 C22 C24 180.000 10.0 3 -OZ5 sp3_sp3_10 C21 C22 C24 C23 180.000 10.0 3 +OZ5 const_0 C3 C4 C5 N16 0.000 0.0 1 +OZ5 const_1 C6 C3 C4 C5 180.000 0.0 1 +OZ5 sp2_sp3_1 C6 N20 C24 C22 0.000 20.0 6 +OZ5 sp2_sp3_2 O25 C23 C24 C22 0.000 20.0 6 +OZ5 const_2 F32 C27 C28 C33 0.000 0.0 1 +OZ5 const_3 C33 C28 C29 C30 180.000 0.0 1 +OZ5 sp2_sp3_3 C29 C28 C33 H19 150.000 20.0 6 +OZ5 const_4 N16 C1 C2 C3 0.000 0.0 1 +OZ5 const_5 C2 C1 N16 C5 0.000 0.0 1 +OZ5 const_6 N17 C2 C3 C6 0.000 0.0 1 +OZ5 const_7 C3 C2 N17 C8 0.000 0.0 1 +OZ5 const_8 C13 C14 C9 C10 0.000 0.0 1 +OZ5 const_9 C10 C11 C12 C18 180.000 0.0 1 +OZ5 sp2_sp2_1 C11 C12 C18 C31 180.000 5.0 2 +OZ5 const_10 C4 C5 N16 C1 0.000 0.0 1 +OZ5 const_11 C31 C18 C27 F32 180.000 0.0 1 +OZ5 const_12 C12 C18 C31 C30 180.000 0.0 1 +OZ5 const_13 C28 C29 C30 C31 0.000 0.0 1 +OZ5 const_14 C29 C30 C31 C18 0.000 0.0 1 +OZ5 const_15 C4 C3 C6 N20 0.000 0.0 1 +OZ5 sp2_sp2_2 C7 C6 N20 C24 180.000 5.0 2 +OZ5 const_16 N20 C6 C7 C15 0.000 0.0 1 +OZ5 const_17 C15 C7 C8 C9 0.000 0.0 1 +OZ5 sp2_sp2_3 C7 C8 C9 C10 180.000 5.0 2 +OZ5 const_18 C7 C8 N17 C2 0.000 0.0 1 +OZ5 const_19 C11 C10 C9 C8 180.000 0.0 1 +OZ5 const_20 C9 C10 C11 C12 0.000 0.0 1 +OZ5 const_21 C11 C12 C13 C14 0.000 0.0 1 +OZ5 const_22 C12 C13 C14 C9 0.000 0.0 1 +OZ5 sp3_sp3_1 H5 C21 C22 C24 180.000 10.0 3 +OZ5 sp3_sp3_2 C21 C22 C24 C23 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -299,22 +357,17 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -OZ5 plan-1 C1 0.020 -OZ5 plan-1 C15 0.020 -OZ5 plan-1 C2 0.020 -OZ5 plan-1 C3 0.020 -OZ5 plan-1 C4 0.020 -OZ5 plan-1 C5 0.020 -OZ5 plan-1 C6 0.020 -OZ5 plan-1 C7 0.020 -OZ5 plan-1 C8 0.020 -OZ5 plan-1 C9 0.020 -OZ5 plan-1 H1 0.020 +OZ5 plan-1 C1 0.020 +OZ5 plan-1 C2 0.020 +OZ5 plan-1 C3 0.020 +OZ5 plan-1 C4 0.020 +OZ5 plan-1 C5 0.020 +OZ5 plan-1 C6 0.020 +OZ5 plan-1 H1 0.020 OZ5 plan-1 H11 0.020 -OZ5 plan-1 H2 0.020 +OZ5 plan-1 H2 0.020 OZ5 plan-1 N16 0.020 OZ5 plan-1 N17 0.020 -OZ5 plan-1 N20 0.020 OZ5 plan-2 C12 0.020 OZ5 plan-2 C18 0.020 OZ5 plan-2 C27 0.020 @@ -327,26 +380,67 @@ OZ5 plan-2 F32 0.020 OZ5 plan-2 H16 0.020 OZ5 plan-2 H17 0.020 OZ5 plan-2 H18 0.020 -OZ5 plan-3 C10 0.020 -OZ5 plan-3 C11 0.020 -OZ5 plan-3 C12 0.020 -OZ5 plan-3 C13 0.020 -OZ5 plan-3 C14 0.020 -OZ5 plan-3 C18 0.020 -OZ5 plan-3 C8 0.020 -OZ5 plan-3 C9 0.020 -OZ5 plan-3 H12 0.020 -OZ5 plan-3 H13 0.020 -OZ5 plan-3 H3 0.020 -OZ5 plan-3 H4 0.020 -OZ5 plan-4 C24 0.020 -OZ5 plan-4 C6 0.020 -OZ5 plan-4 H14 0.020 -OZ5 plan-4 N20 0.020 -OZ5 plan-5 C23 0.020 +OZ5 plan-3 C1 0.020 +OZ5 plan-3 C15 0.020 +OZ5 plan-3 C2 0.020 +OZ5 plan-3 C3 0.020 +OZ5 plan-3 C4 0.020 +OZ5 plan-3 C6 0.020 +OZ5 plan-3 C7 0.020 +OZ5 plan-3 C8 0.020 +OZ5 plan-3 C9 0.020 +OZ5 plan-3 N17 0.020 +OZ5 plan-3 N20 0.020 +OZ5 plan-4 C10 0.020 +OZ5 plan-4 C11 0.020 +OZ5 plan-4 C12 0.020 +OZ5 plan-4 C13 0.020 +OZ5 plan-4 C14 0.020 +OZ5 plan-4 C18 0.020 +OZ5 plan-4 C8 0.020 +OZ5 plan-4 C9 0.020 +OZ5 plan-4 H12 0.020 +OZ5 plan-4 H13 0.020 +OZ5 plan-4 H3 0.020 +OZ5 plan-4 H4 0.020 OZ5 plan-5 C24 0.020 -OZ5 plan-5 O25 0.020 -OZ5 plan-5 O26 0.020 +OZ5 plan-5 C6 0.020 +OZ5 plan-5 H14 0.020 +OZ5 plan-5 N20 0.020 +OZ5 plan-6 C23 0.020 +OZ5 plan-6 C24 0.020 +OZ5 plan-6 O25 0.020 +OZ5 plan-6 O26 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +OZ5 ring-1 C4 YES +OZ5 ring-1 C5 YES +OZ5 ring-1 C1 YES +OZ5 ring-1 C2 YES +OZ5 ring-1 C3 YES +OZ5 ring-1 N16 YES +OZ5 ring-2 C28 YES +OZ5 ring-2 C18 YES +OZ5 ring-2 C27 YES +OZ5 ring-2 C29 YES +OZ5 ring-2 C30 YES +OZ5 ring-2 C31 YES +OZ5 ring-3 C6 YES +OZ5 ring-3 C7 YES +OZ5 ring-3 C8 YES +OZ5 ring-3 C2 YES +OZ5 ring-3 C3 YES +OZ5 ring-3 N17 YES +OZ5 ring-4 C10 YES +OZ5 ring-4 C13 YES +OZ5 ring-4 C9 YES +OZ5 ring-4 C11 YES +OZ5 ring-4 C12 YES +OZ5 ring-4 C14 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -354,19 +448,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -OZ5 InChI InChI 1.03 InChI=1S/C26H21FN4O2/c1-3-21(26(32)33)30-25-19-11-12-29-14-22(19)31-24(20(25)13-28)17-9-7-16(8-10-17)18-6-4-5-15(2)23(18)27/h4-12,14,21H,3H2,1-2H3,(H,30,31)(H,32,33)/t21-/m1/s1 -OZ5 InChIKey InChI 1.03 DVIVLYHDLNAXAT-OAQYLSRUSA-N -OZ5 SMILES_CANONICAL CACTVS 3.385 CC[C@@H](Nc1c2ccncc2nc(c3ccc(cc3)c4cccc(C)c4F)c1C#N)C(O)=O -OZ5 SMILES CACTVS 3.385 CC[CH](Nc1c2ccncc2nc(c3ccc(cc3)c4cccc(C)c4F)c1C#N)C(O)=O -OZ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC[C@H](C(=O)O)Nc1c2ccncc2nc(c1C#N)c3ccc(cc3)c4cccc(c4F)C -OZ5 SMILES "OpenEye OEToolkits" 2.0.7 CCC(C(=O)O)Nc1c2ccncc2nc(c1C#N)c3ccc(cc3)c4cccc(c4F)C +OZ5 InChI InChI 1.03 "InChI=1S/C26H21FN4O2/c1-3-21(26(32)33)30-25-19-11-12-29-14-22(19)31-24(20(25)13-28)17-9-7-16(8-10-17)18-6-4-5-15(2)23(18)27/h4-12,14,21H,3H2,1-2H3,(H,30,31)(H,32,33)/t21-/m1/s1" +OZ5 InChIKey InChI 1.03 DVIVLYHDLNAXAT-OAQYLSRUSA-N +OZ5 SMILES_CANONICAL CACTVS 3.385 "CC[C@@H](Nc1c2ccncc2nc(c3ccc(cc3)c4cccc(C)c4F)c1C#N)C(O)=O" +OZ5 SMILES CACTVS 3.385 "CC[CH](Nc1c2ccncc2nc(c3ccc(cc3)c4cccc(C)c4F)c1C#N)C(O)=O" +OZ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@H](C(=O)O)Nc1c2ccncc2nc(c1C#N)c3ccc(cc3)c4cccc(c4F)C" +OZ5 SMILES "OpenEye OEToolkits" 2.0.7 "CCC(C(=O)O)Nc1c2ccncc2nc(c1C#N)c3ccc(cc3)c4cccc(c4F)C" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -OZ5 acedrg 243 "dictionary generator" -OZ5 acedrg_database 11 "data source" -OZ5 rdkit 2017.03.2 "Chemoinformatics tool" -OZ5 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OZ5 acedrg 326 "dictionary generator" +OZ5 acedrg_database 12 "data source" +OZ5 rdkit 2023.03.3 "Chemoinformatics tool" +OZ5 servalcat 0.4.120 'optimization tool' diff --git a/o/OZJ.cif b/o/OZJ.cif index 10c6e51bf..da9a4f0d6 100644 --- a/o/OZJ.cif +++ b/o/OZJ.cif @@ -7,93 +7,130 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -OZJ OZJ 2,4-diamino-6-(3-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile NON-POLYMER 31 21 . +OZJ OZJ "2,4-diamino-6-(3-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" NON-POLYMER 31 21 . data_comp_OZJ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OZJ OAD O O 0 -19.780 -9.481 18.690 -OZJ CAF C C1 0 -19.462 -10.484 19.287 -OZJ CAP C CR6 0 -19.785 -10.769 20.685 -OZJ CAJ C CR16 0 -21.030 -10.418 21.200 -OZJ CAH C CR16 0 -18.850 -11.394 21.516 -OZJ CAG C CR16 0 -19.167 -11.658 22.838 -OZJ CAI C CR16 0 -20.408 -11.306 23.345 -OZJ CAQ C CR6 0 -21.354 -10.683 22.531 -OZJ CAS C CR5 0 -22.672 -10.309 23.069 -OZJ NAM N NR5 0 -23.212 -9.064 22.826 -OZJ C4 C CR56 0 -24.433 -8.967 23.430 -OZJ N3 N NRD6 0 -25.246 -7.896 23.406 -OZJ C2 C CR6 0 -26.399 -8.068 24.087 -OZJ NAB N NH2 0 -27.270 -7.038 24.111 -OZJ N1 N NRD6 0 -26.791 -9.182 24.766 -OZJ C6 C CR6 0 -25.967 -10.256 24.786 -OZJ NAC N NH2 0 -26.365 -11.344 25.458 -OZJ C5 C CR56 0 -24.726 -10.188 24.102 -OZJ CAR C CR5 0 -23.604 -11.042 23.872 -OZJ CAE C CSP 0 -23.449 -12.373 24.353 -OZJ NAA N NSP 0 -23.337 -13.450 24.744 -OZJ HAF H H 0 -18.964 -11.141 18.817 -OZJ HAJ H H 0 -21.656 -10.000 20.646 -OZJ HAH H H 0 -18.006 -11.634 21.177 -OZJ HAG H H 0 -18.535 -12.080 23.397 -OZJ HAI H H 0 -20.615 -11.490 24.245 -OZJ HAM H H 0 -22.829 -8.425 22.353 -OZJ HAB1 H H 0 -27.638 -6.794 24.868 -OZJ HAB2 H H 0 -27.466 -6.614 23.368 -OZJ HAC1 H H 0 -25.796 -11.771 25.971 -OZJ HAC2 H H 0 -27.192 -11.624 25.381 +OZJ OAD OAD O O 0 5.671 0.553 -2.579 +OZJ CAF CAF C C1 0 4.673 0.137 -2.029 +OZJ CAP CAP C CR6 0 3.430 0.894 -1.804 +OZJ CAJ CAJ C CR16 0 2.355 0.283 -1.154 +OZJ CAH CAH C CR16 0 3.305 2.216 -2.214 +OZJ CAG CAG C CR16 0 2.126 2.900 -1.988 +OZJ CAI CAI C CR16 0 1.063 2.283 -1.352 +OZJ CAQ CAQ C CR6 0 1.144 0.950 -0.949 +OZJ CAS CAS C CR5 0 0.023 0.297 -0.248 +OZJ NAM NAM N NH1 0 -1.285 0.720 -0.413 +OZJ C4 C4 C CR56 0 -2.123 -0.025 0.361 +OZJ N3 N3 N N20 0 -3.461 0.112 0.414 +OZJ C2 C2 C CR6 0 -4.053 -0.744 1.265 +OZJ NAB NAB N NH2 0 -5.399 -0.680 1.384 +OZJ N1 N1 N N20 0 -3.442 -1.685 2.032 +OZJ C6 C6 C CR6 0 -2.109 -1.812 1.975 +OZJ NAC NAC N NH2 0 -1.542 -2.753 2.746 +OZJ C5 C5 C CR56 0 -1.369 -0.962 1.109 +OZJ CAR CAR C CR5 0 -0.006 -0.757 0.744 +OZJ CAE CAE C CSP 0 1.085 -1.496 1.272 +OZJ NAA NAA N NSP 0 1.964 -2.091 1.697 +OZJ HAF HAF H H 0 4.695 -0.759 -1.716 +OZJ HAJ HAJ H H 0 2.435 -0.618 -0.891 +OZJ HAH HAH H H 0 4.022 2.648 -2.646 +OZJ HAG HAG H H 0 2.045 3.800 -2.269 +OZJ HAI HAI H H 0 0.269 2.767 -1.210 +OZJ HAM HAM H H 0 -1.561 1.354 -0.970 +OZJ HAB1 HAB1 H H 0 -5.824 -1.222 1.929 +OZJ HAB2 HAB2 H H 0 -5.856 -0.094 0.915 +OZJ HAC1 HAC1 H H 0 -2.044 -3.259 3.264 +OZJ HAC2 HAC2 H H 0 -0.676 -2.878 2.747 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OZJ OAD O(CC[6a]H) +OZJ CAF C(C[6a]C[6a]2)(H)(O) +OZJ CAP C[6a](C[6a]C[6a]H)2(CHO){1|H<1>,2|C<3>} +OZJ CAJ C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|N<3>,2|C<3>,2|H<1>} +OZJ CAH C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +OZJ CAG C[6a](C[6a]C[6a]H)2(H){3|C<3>} +OZJ CAI C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|N<3>,2|C<3>,2|H<1>} +OZJ CAQ C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|C<2>,2|H<1>,4|C<3>} +OZJ CAS C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>} +OZJ NAM N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H){1|C<2>,4|C<3>} +OZJ C4 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<2>,1|C<3>,1|N<2>,2|N<3>} +OZJ N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){1|H<1>,3|C<3>} +OZJ C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(NHH){1|C<3>,2|N<3>} +OZJ NAB N(C[6a]N[6a]2)(H)2 +OZJ N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]N){2|C<3>} +OZJ C6 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NHH){1|C<2>,1|C<3>,1|N<2>,2|N<3>} +OZJ NAC N(C[6a]C[5a,6a]N[6a])(H)2 +OZJ C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]N){1|H<1>,2|C<3>} +OZJ CAR C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CN){1|H<1>,1|N<3>,2|C<3>,2|N<2>} +OZJ CAE C(C[5a]C[5a,6a]C[5a])(N) +OZJ NAA N(CC[5a]) +OZJ HAF H(CC[6a]O) +OZJ HAJ H(C[6a]C[6a]2) +OZJ HAH H(C[6a]C[6a]2) +OZJ HAG H(C[6a]C[6a]2) +OZJ HAI H(C[6a]C[6a]2) +OZJ HAM H(N[5a]C[5a,6a]C[5a]) +OZJ HAB1 H(NC[6a]H) +OZJ HAB2 H(NC[6a]H) +OZJ HAC1 H(NC[6a]H) +OZJ HAC2 H(NC[6a]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OZJ OAD CAF DOUBLE n 1.210 0.0148 1.210 0.0148 -OZJ CAF CAP SINGLE n 1.463 0.0130 1.463 0.0130 -OZJ CAP CAJ DOUBLE y 1.387 0.0100 1.387 0.0100 -OZJ CAP CAH SINGLE y 1.394 0.0102 1.394 0.0102 -OZJ CAJ CAQ SINGLE y 1.392 0.0100 1.392 0.0100 -OZJ CAH CAG DOUBLE y 1.382 0.0100 1.382 0.0100 -OZJ CAG CAI SINGLE y 1.383 0.0100 1.383 0.0100 -OZJ CAI CAQ DOUBLE y 1.392 0.0100 1.392 0.0100 -OZJ CAQ CAS SINGLE n 1.471 0.0100 1.471 0.0100 -OZJ CAS NAM SINGLE y 1.375 0.0103 1.375 0.0103 -OZJ CAS CAR DOUBLE y 1.438 0.0200 1.438 0.0200 -OZJ NAM C4 SINGLE y 1.362 0.0100 1.362 0.0100 -OZJ C4 N3 DOUBLE y 1.341 0.0100 1.341 0.0100 -OZJ C4 C5 SINGLE y 1.417 0.0153 1.417 0.0153 -OZJ N3 C2 SINGLE y 1.346 0.0100 1.346 0.0100 -OZJ C2 NAB SINGLE n 1.349 0.0100 1.349 0.0100 -OZJ C2 N1 DOUBLE y 1.359 0.0100 1.359 0.0100 -OZJ N1 C6 SINGLE y 1.350 0.0100 1.350 0.0100 -OZJ C6 NAC SINGLE n 1.339 0.0100 1.339 0.0100 -OZJ C6 C5 DOUBLE y 1.415 0.0101 1.415 0.0101 -OZJ C5 CAR SINGLE y 1.433 0.0100 1.433 0.0100 -OZJ CAR CAE SINGLE n 1.424 0.0100 1.424 0.0100 -OZJ CAE NAA TRIPLE n 1.149 0.0200 1.149 0.0200 -OZJ CAF HAF SINGLE n 1.082 0.0130 0.949 0.0200 -OZJ CAJ HAJ SINGLE n 1.082 0.0130 0.935 0.0100 -OZJ CAH HAH SINGLE n 1.082 0.0130 0.941 0.0168 -OZJ CAG HAG SINGLE n 1.082 0.0130 0.944 0.0134 -OZJ CAI HAI SINGLE n 1.082 0.0130 0.942 0.0147 -OZJ NAM HAM SINGLE n 1.016 0.0100 0.882 0.0200 -OZJ NAB HAB1 SINGLE n 1.016 0.0100 0.877 0.0200 -OZJ NAB HAB2 SINGLE n 1.016 0.0100 0.877 0.0200 -OZJ NAC HAC1 SINGLE n 1.016 0.0100 0.877 0.0200 -OZJ NAC HAC2 SINGLE n 1.016 0.0100 0.877 0.0200 +OZJ OAD CAF DOUBLE n 1.210 0.0167 1.210 0.0167 +OZJ CAF CAP SINGLE n 1.469 0.0107 1.469 0.0107 +OZJ CAP CAJ DOUBLE y 1.396 0.0100 1.396 0.0100 +OZJ CAP CAH SINGLE y 1.390 0.0100 1.390 0.0100 +OZJ CAJ CAQ SINGLE y 1.391 0.0167 1.391 0.0167 +OZJ CAH CAG DOUBLE y 1.382 0.0100 1.382 0.0100 +OZJ CAG CAI SINGLE y 1.384 0.0100 1.384 0.0100 +OZJ CAI CAQ DOUBLE y 1.392 0.0100 1.392 0.0100 +OZJ CAQ CAS SINGLE n 1.464 0.0100 1.464 0.0100 +OZJ CAS NAM SINGLE y 1.376 0.0120 1.376 0.0120 +OZJ CAS CAR DOUBLE y 1.426 0.0200 1.426 0.0200 +OZJ NAM C4 SINGLE y 1.362 0.0100 1.362 0.0100 +OZJ C4 N3 DOUBLE y 1.347 0.0100 1.347 0.0100 +OZJ C4 C5 SINGLE y 1.419 0.0163 1.419 0.0163 +OZJ N3 C2 SINGLE y 1.345 0.0100 1.345 0.0100 +OZJ C2 NAB SINGLE n 1.351 0.0100 1.351 0.0100 +OZJ C2 N1 DOUBLE y 1.360 0.0100 1.360 0.0100 +OZJ N1 C6 SINGLE y 1.338 0.0109 1.338 0.0109 +OZJ C6 NAC SINGLE n 1.339 0.0104 1.339 0.0104 +OZJ C6 C5 DOUBLE y 1.416 0.0115 1.416 0.0115 +OZJ C5 CAR SINGLE y 1.425 0.0200 1.425 0.0200 +OZJ CAR CAE SINGLE n 1.419 0.0100 1.419 0.0100 +OZJ CAE NAA TRIPLE n 1.143 0.0100 1.143 0.0100 +OZJ CAF HAF SINGLE n 1.085 0.0150 0.948 0.0200 +OZJ CAJ HAJ SINGLE n 1.085 0.0150 0.946 0.0200 +OZJ CAH HAH SINGLE n 1.085 0.0150 0.942 0.0169 +OZJ CAG HAG SINGLE n 1.085 0.0150 0.946 0.0123 +OZJ CAI HAI SINGLE n 1.085 0.0150 0.942 0.0139 +OZJ NAM HAM SINGLE n 1.013 0.0120 0.889 0.0200 +OZJ NAB HAB1 SINGLE n 1.013 0.0120 0.877 0.0200 +OZJ NAB HAB2 SINGLE n 1.013 0.0120 0.877 0.0200 +OZJ NAC HAC1 SINGLE n 1.013 0.0120 0.880 0.0200 +OZJ NAC HAC2 SINGLE n 1.013 0.0120 0.880 0.0200 loop_ _chem_comp_angle.comp_id @@ -102,57 +139,57 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OZJ OAD CAF CAP 125.057 1.50 -OZJ OAD CAF HAF 117.869 1.69 -OZJ CAP CAF HAF 117.090 1.93 -OZJ CAF CAP CAJ 120.188 1.50 -OZJ CAF CAP CAH 120.597 1.50 -OZJ CAJ CAP CAH 119.215 1.50 -OZJ CAP CAJ CAQ 120.477 1.50 -OZJ CAP CAJ HAJ 119.729 1.50 -OZJ CAQ CAJ HAJ 119.794 1.50 -OZJ CAP CAH CAG 120.060 1.50 -OZJ CAP CAH HAH 119.989 1.50 -OZJ CAG CAH HAH 119.951 1.50 -OZJ CAH CAG CAI 120.697 1.50 -OZJ CAH CAG HAG 119.707 1.50 -OZJ CAI CAG HAG 119.596 1.50 -OZJ CAG CAI CAQ 120.732 1.50 -OZJ CAG CAI HAI 119.711 1.50 -OZJ CAQ CAI HAI 119.557 1.50 -OZJ CAJ CAQ CAI 118.820 1.50 -OZJ CAJ CAQ CAS 120.653 1.50 -OZJ CAI CAQ CAS 120.528 1.50 -OZJ CAQ CAS NAM 121.428 1.93 -OZJ CAQ CAS CAR 131.064 2.80 -OZJ NAM CAS CAR 107.508 1.50 -OZJ CAS NAM C4 108.306 1.55 -OZJ CAS NAM HAM 126.008 1.50 -OZJ C4 NAM HAM 125.686 1.50 -OZJ NAM C4 N3 126.474 1.65 -OZJ NAM C4 C5 108.745 1.50 -OZJ N3 C4 C5 124.781 1.50 -OZJ C4 N3 C2 113.638 1.50 -OZJ N3 C2 NAB 117.475 1.50 -OZJ N3 C2 N1 127.259 1.50 -OZJ NAB C2 N1 115.263 1.50 -OZJ C2 NAB HAB1 119.901 1.50 -OZJ C2 NAB HAB2 119.901 1.50 -OZJ HAB1 NAB HAB2 120.198 1.96 -OZJ C2 N1 C6 118.834 1.50 -OZJ N1 C6 NAC 118.163 1.50 -OZJ N1 C6 C5 119.022 1.50 -OZJ NAC C6 C5 122.815 1.50 -OZJ C6 NAC HAC1 119.737 1.50 -OZJ C6 NAC HAC2 119.737 1.50 -OZJ HAC1 NAC HAC2 120.527 1.88 -OZJ C4 C5 C6 116.467 1.50 -OZJ C4 C5 CAR 107.001 1.50 -OZJ C6 C5 CAR 136.532 2.28 -OZJ CAS CAR C5 108.441 1.50 -OZJ CAS CAR CAE 125.750 2.00 -OZJ C5 CAR CAE 125.809 1.50 -OZJ CAR CAE NAA 178.257 1.50 +OZJ OAD CAF CAP 125.043 1.92 +OZJ OAD CAF HAF 117.892 2.17 +OZJ CAP CAF HAF 117.076 2.73 +OZJ CAF CAP CAJ 120.280 2.05 +OZJ CAF CAP CAH 120.737 1.73 +OZJ CAJ CAP CAH 118.983 1.50 +OZJ CAP CAJ CAQ 121.215 1.50 +OZJ CAP CAJ HAJ 119.445 1.50 +OZJ CAQ CAJ HAJ 119.340 1.50 +OZJ CAP CAH CAG 119.889 1.50 +OZJ CAP CAH HAH 120.090 1.50 +OZJ CAG CAH HAH 120.021 1.50 +OZJ CAH CAG CAI 120.402 1.50 +OZJ CAH CAG HAG 119.843 1.50 +OZJ CAI CAG HAG 119.755 1.50 +OZJ CAG CAI CAQ 120.576 1.50 +OZJ CAG CAI HAI 119.781 1.50 +OZJ CAQ CAI HAI 119.643 1.50 +OZJ CAJ CAQ CAI 118.935 1.50 +OZJ CAJ CAQ CAS 120.548 1.70 +OZJ CAI CAQ CAS 120.517 1.50 +OZJ CAQ CAS NAM 121.649 1.50 +OZJ CAQ CAS CAR 131.081 1.50 +OZJ NAM CAS CAR 107.270 1.74 +OZJ CAS NAM C4 108.835 1.50 +OZJ CAS NAM HAM 126.205 1.50 +OZJ C4 NAM HAM 124.965 1.50 +OZJ NAM C4 N3 126.578 2.85 +OZJ NAM C4 C5 108.609 1.50 +OZJ N3 C4 C5 124.812 1.50 +OZJ C4 N3 C2 113.599 1.50 +OZJ N3 C2 NAB 117.459 1.50 +OZJ N3 C2 N1 127.339 1.50 +OZJ NAB C2 N1 115.201 1.50 +OZJ C2 NAB HAB1 119.831 3.00 +OZJ C2 NAB HAB2 119.831 3.00 +OZJ HAB1 NAB HAB2 120.338 3.00 +OZJ C2 N1 C6 118.774 1.50 +OZJ N1 C6 NAC 118.382 1.50 +OZJ N1 C6 C5 119.020 1.50 +OZJ NAC C6 C5 122.598 1.50 +OZJ C6 NAC HAC1 119.917 3.00 +OZJ C6 NAC HAC2 119.917 3.00 +OZJ HAC1 NAC HAC2 120.166 3.00 +OZJ C4 C5 C6 116.456 1.50 +OZJ C4 C5 CAR 107.366 1.51 +OZJ C6 C5 CAR 136.178 3.00 +OZJ CAS CAR C5 107.914 1.50 +OZJ CAS CAR CAE 126.619 3.00 +OZJ C5 CAR CAE 125.467 2.00 +OZJ CAR CAE NAA 180.000 3.00 loop_ _chem_comp_tor.comp_id @@ -164,71 +201,99 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -OZJ const_sp2_sp2_2 NAM C4 N3 C2 180.000 5.0 2 -OZJ const_22 NAM C4 C5 C6 180.000 10.0 2 -OZJ const_sp2_sp2_4 NAB C2 N3 C4 180.000 5.0 2 -OZJ sp2_sp2_9 N3 C2 NAB HAB1 180.000 5.0 2 -OZJ const_sp2_sp2_6 NAB C2 N1 C6 180.000 5.0 2 -OZJ const_sp2_sp2_8 NAC C6 N1 C2 180.000 5.0 2 -OZJ sp2_sp2_15 N1 C6 NAC HAC1 0.000 5.0 2 -OZJ const_10 C4 C5 C6 NAC 180.000 10.0 2 -OZJ const_26 C4 C5 CAR CAE 180.000 10.0 2 -OZJ other_tor_1 NAA CAE CAR CAS 90.000 10.0 1 -OZJ sp2_sp2_1 OAD CAF CAP CAJ 180.000 5.0 2 -OZJ const_30 CAQ CAJ CAP CAF 180.000 10.0 2 -OZJ const_50 CAG CAH CAP CAF 180.000 10.0 2 -OZJ const_33 CAP CAJ CAQ CAI 0.000 10.0 2 -OZJ const_45 CAI CAG CAH CAP 0.000 10.0 2 -OZJ const_41 CAH CAG CAI CAQ 0.000 10.0 2 -OZJ const_37 CAG CAI CAQ CAJ 0.000 10.0 2 -OZJ sp2_sp2_5 CAJ CAQ CAS NAM 180.000 5.0 2 -OZJ const_56 CAE CAR CAS CAQ 0.000 10.0 2 -OZJ const_15 CAQ CAS NAM C4 180.000 10.0 2 -OZJ const_19 N3 C4 NAM CAS 180.000 10.0 2 +OZJ const_0 NAM C4 N3 C2 180.000 0.0 1 +OZJ const_1 NAM C4 C5 C6 180.000 0.0 1 +OZJ const_2 NAB C2 N3 C4 180.000 0.0 1 +OZJ sp2_sp2_1 N3 C2 NAB HAB1 180.000 5.0 2 +OZJ const_3 NAB C2 N1 C6 180.000 0.0 1 +OZJ const_4 NAC C6 N1 C2 180.000 0.0 1 +OZJ sp2_sp2_2 N1 C6 NAC HAC1 0.000 5.0 2 +OZJ const_5 C4 C5 C6 NAC 180.000 0.0 1 +OZJ const_6 C4 C5 CAR CAE 180.000 0.0 1 +OZJ sp2_sp2_3 OAD CAF CAP CAJ 180.000 5.0 2 +OZJ const_7 CAQ CAJ CAP CAF 180.000 0.0 1 +OZJ const_8 CAG CAH CAP CAF 180.000 0.0 1 +OZJ const_9 CAP CAJ CAQ CAI 0.000 0.0 1 +OZJ const_10 CAI CAG CAH CAP 0.000 0.0 1 +OZJ const_11 CAH CAG CAI CAQ 0.000 0.0 1 +OZJ const_12 CAG CAI CAQ CAJ 0.000 0.0 1 +OZJ sp2_sp2_4 CAJ CAQ CAS NAM 180.000 5.0 2 +OZJ const_13 CAE CAR CAS CAQ 0.000 0.0 1 +OZJ const_14 CAQ CAS NAM C4 180.000 0.0 1 +OZJ const_15 N3 C4 NAM CAS 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -OZJ plan-1 C2 0.020 -OZJ plan-1 C4 0.020 -OZJ plan-1 C5 0.020 -OZJ plan-1 C6 0.020 -OZJ plan-1 CAE 0.020 -OZJ plan-1 CAQ 0.020 -OZJ plan-1 CAR 0.020 -OZJ plan-1 CAS 0.020 -OZJ plan-1 HAM 0.020 -OZJ plan-1 N1 0.020 -OZJ plan-1 N3 0.020 -OZJ plan-1 NAB 0.020 -OZJ plan-1 NAC 0.020 -OZJ plan-1 NAM 0.020 -OZJ plan-2 CAF 0.020 -OZJ plan-2 CAG 0.020 -OZJ plan-2 CAH 0.020 -OZJ plan-2 CAI 0.020 -OZJ plan-2 CAJ 0.020 -OZJ plan-2 CAP 0.020 -OZJ plan-2 CAQ 0.020 -OZJ plan-2 CAS 0.020 -OZJ plan-2 HAG 0.020 -OZJ plan-2 HAH 0.020 -OZJ plan-2 HAI 0.020 -OZJ plan-2 HAJ 0.020 -OZJ plan-3 CAF 0.020 -OZJ plan-3 CAP 0.020 -OZJ plan-3 HAF 0.020 -OZJ plan-3 OAD 0.020 -OZJ plan-4 C2 0.020 -OZJ plan-4 HAB1 0.020 -OZJ plan-4 HAB2 0.020 -OZJ plan-4 NAB 0.020 -OZJ plan-5 C6 0.020 -OZJ plan-5 HAC1 0.020 -OZJ plan-5 HAC2 0.020 -OZJ plan-5 NAC 0.020 +OZJ plan-1 C2 0.020 +OZJ plan-1 C4 0.020 +OZJ plan-1 C5 0.020 +OZJ plan-1 C6 0.020 +OZJ plan-1 CAR 0.020 +OZJ plan-1 N1 0.020 +OZJ plan-1 N3 0.020 +OZJ plan-1 NAB 0.020 +OZJ plan-1 NAC 0.020 +OZJ plan-1 NAM 0.020 +OZJ plan-2 C4 0.020 +OZJ plan-2 C5 0.020 +OZJ plan-2 C6 0.020 +OZJ plan-2 CAE 0.020 +OZJ plan-2 CAQ 0.020 +OZJ plan-2 CAR 0.020 +OZJ plan-2 CAS 0.020 +OZJ plan-2 HAM 0.020 +OZJ plan-2 N3 0.020 +OZJ plan-2 NAM 0.020 +OZJ plan-3 CAF 0.020 +OZJ plan-3 CAG 0.020 +OZJ plan-3 CAH 0.020 +OZJ plan-3 CAI 0.020 +OZJ plan-3 CAJ 0.020 +OZJ plan-3 CAP 0.020 +OZJ plan-3 CAQ 0.020 +OZJ plan-3 CAS 0.020 +OZJ plan-3 HAG 0.020 +OZJ plan-3 HAH 0.020 +OZJ plan-3 HAI 0.020 +OZJ plan-3 HAJ 0.020 +OZJ plan-4 CAF 0.020 +OZJ plan-4 CAP 0.020 +OZJ plan-4 HAF 0.020 +OZJ plan-4 OAD 0.020 +OZJ plan-5 C2 0.020 +OZJ plan-5 HAB1 0.020 +OZJ plan-5 HAB2 0.020 +OZJ plan-5 NAB 0.020 +OZJ plan-6 C6 0.020 +OZJ plan-6 HAC1 0.020 +OZJ plan-6 HAC2 0.020 +OZJ plan-6 NAC 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +OZJ ring-1 C4 YES +OZJ ring-1 N3 YES +OZJ ring-1 C2 YES +OZJ ring-1 N1 YES +OZJ ring-1 C6 YES +OZJ ring-1 C5 YES +OZJ ring-2 CAS YES +OZJ ring-2 NAM YES +OZJ ring-2 C4 YES +OZJ ring-2 C5 YES +OZJ ring-2 CAR YES +OZJ ring-3 CAP YES +OZJ ring-3 CAJ YES +OZJ ring-3 CAH YES +OZJ ring-3 CAG YES +OZJ ring-3 CAI YES +OZJ ring-3 CAQ YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -236,20 +301,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -OZJ SMILES ACDLabs 12.01 O=Cc3cccc(c2c(C#N)c1c(nc(nc1n2)N)N)c3 -OZJ InChI InChI 1.03 InChI=1S/C14H10N6O/c15-5-9-10-12(16)19-14(17)20-13(10)18-11(9)8-3-1-2-7(4-8)6-21/h1-4,6H,(H5,16,17,18,19,20) -OZJ InChIKey InChI 1.03 GUABVUFADFGUJA-UHFFFAOYSA-N -OZJ SMILES_CANONICAL CACTVS 3.385 Nc1nc(N)c2c([nH]c(c3cccc(C=O)c3)c2C#N)n1 -OZJ SMILES CACTVS 3.385 Nc1nc(N)c2c([nH]c(c3cccc(C=O)c3)c2C#N)n1 -OZJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cc(cc(c1)c2c(c3c(nc(nc3[nH]2)N)N)C#N)C=O -OZJ SMILES "OpenEye OEToolkits" 1.9.2 c1cc(cc(c1)c2c(c3c(nc(nc3[nH]2)N)N)C#N)C=O +OZJ SMILES ACDLabs 12.01 "O=Cc3cccc(c2c(C#N)c1c(nc(nc1n2)N)N)c3" +OZJ InChI InChI 1.03 "InChI=1S/C14H10N6O/c15-5-9-10-12(16)19-14(17)20-13(10)18-11(9)8-3-1-2-7(4-8)6-21/h1-4,6H,(H5,16,17,18,19,20)" +OZJ InChIKey InChI 1.03 GUABVUFADFGUJA-UHFFFAOYSA-N +OZJ SMILES_CANONICAL CACTVS 3.385 "Nc1nc(N)c2c([nH]c(c3cccc(C=O)c3)c2C#N)n1" +OZJ SMILES CACTVS 3.385 "Nc1nc(N)c2c([nH]c(c3cccc(C=O)c3)c2C#N)n1" +OZJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)c2c(c3c(nc(nc3[nH]2)N)N)C#N)C=O" +OZJ SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)c2c(c3c(nc(nc3[nH]2)N)N)C#N)C=O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -OZJ acedrg 243 "dictionary generator" -OZJ acedrg_database 11 "data source" -OZJ rdkit 2017.03.2 "Chemoinformatics tool" -OZJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OZJ acedrg 326 "dictionary generator" +OZJ acedrg_database 12 "data source" +OZJ rdkit 2023.03.3 "Chemoinformatics tool" +OZJ servalcat 0.4.120 'optimization tool' diff --git a/p/P0V.cif b/p/P0V.cif index b20f16d5c..0eaf735c5 100644 --- a/p/P0V.cif +++ b/p/P0V.cif @@ -7,164 +7,236 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -P0V P0V 9-(5-{[(3R)-3-amino-3-carboxypropyl][3-(3-carbamoylphenyl)prop-2-yn-1-yl]amino}-5-deoxy-alpha-D-lyxofuranosyl)-9H-purin-6-amine NON-POLYMER 66 38 . +P0V P0V "9-(5-{[(3R)-3-amino-3-carboxypropyl][3-(3-carbamoylphenyl)prop-2-yn-1-yl]amino}-5-deoxy-alpha-D-lyxofuranosyl)-9H-purin-6-amine" NON-POLYMER 66 38 . data_comp_P0V loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -P0V C28 C CR16 0 7.414 1.255 -8.524 -P0V C29 C CR6 0 8.166 2.346 -8.100 -P0V C30 C CR16 0 8.152 2.708 -6.755 -P0V C27 C CR6 0 6.649 0.524 -7.612 -P0V C26 C CSP 0 5.872 -0.606 -8.054 -P0V C19 C CH2 0 4.159 -2.938 -5.449 -P0V C14 C CH1 0 -0.911 -4.095 -9.163 -P0V C15 C CH2 0 2.089 -3.309 -8.632 -P0V C13 C CH1 0 -0.340 -3.706 -7.793 -P0V C12 C CH1 0 0.760 -2.719 -8.178 -P0V C6 C CR6 0 -4.737 -0.232 -9.896 -P0V C4 C CR16 0 -3.718 -0.663 -7.855 -P0V N3 N NRD6 0 -2.682 -1.370 -8.308 -P0V C2 C CR56 0 -2.726 -1.487 -9.648 -P0V C1 C CR56 0 -3.687 -0.964 -10.492 -P0V N9 N NT 0 -1.832 -2.140 -10.456 -P0V C8 C CR15 0 -2.287 -1.990 -11.744 -P0V C10 C CH1 0 -0.630 -2.861 -10.027 -P0V C18 C CH2 0 3.227 -3.568 -6.474 -P0V C20 C CH1 0 3.778 -3.211 -3.989 -P0V C24 C CH2 0 4.555 -2.891 -8.455 -P0V C25 C CSP 0 5.242 -1.610 -8.274 -P0V C31 C CR16 0 7.396 1.988 -5.845 -P0V C32 C CR16 0 6.648 0.905 -6.263 -P0V C33 C C 0 8.978 3.114 -9.101 -P0V C36 C C 0 4.549 -2.282 -3.044 -P0V N16 N NT 0 3.234 -2.894 -7.791 -P0V N17 N NH2 0 -5.730 0.326 -10.583 -P0V N21 N NT3 1 4.072 -4.626 -3.633 -P0V N34 N NH2 0 8.345 3.680 -10.121 -P0V N5 N NRD6 0 -4.722 -0.097 -8.544 -P0V N7 N NRD5 0 -3.397 -1.290 -11.811 -P0V O11 O O2 0 0.172 -1.982 -9.270 -P0V O22 O OH1 0 0.147 -4.824 -7.059 -P0V O23 O OH1 0 -0.290 -5.240 -9.708 -P0V O35 O O 0 10.208 3.203 -8.956 -P0V O37 O OC -1 3.880 -1.479 -2.365 -P0V O38 O O 0 5.791 -2.398 -3.021 -P0V H281 H H 0 7.420 1.005 -9.439 -P0V H301 H H 0 8.658 3.445 -6.463 -P0V H192 H H 0 4.174 -1.968 -5.593 -P0V H191 H H 0 5.068 -3.272 -5.601 -P0V H141 H H 0 -1.890 -4.249 -9.094 -P0V H152 H H 0 2.251 -3.030 -9.557 -P0V H151 H H 0 2.029 -4.287 -8.631 -P0V H131 H H 0 -1.033 -3.242 -7.259 -P0V H121 H H 0 0.922 -2.102 -7.423 -P0V H41 H H 0 -3.750 -0.542 -6.918 -P0V H81 H H 0 -1.858 -2.344 -12.504 -P0V H101 H H 0 -0.132 -3.144 -10.828 -P0V H182 H H 0 2.318 -3.560 -6.113 -P0V H181 H H 0 3.484 -4.506 -6.599 -P0V H201 H H 0 2.813 -3.053 -3.870 -P0V H242 H H 0 5.107 -3.611 -8.081 -P0V H241 H H 0 4.445 -3.066 -9.413 -P0V H311 H H 0 7.391 2.240 -4.934 -P0V H321 H H 0 6.137 0.420 -5.639 -P0V H172 H H 0 -6.004 1.133 -10.373 -P0V H171 H H 0 -6.105 -0.115 -11.241 -P0V H211 H H 0 3.860 -4.781 -2.760 -P0V H212 H H 0 4.957 -4.801 -3.757 -P0V H213 H H 0 3.583 -5.190 -4.156 -P0V H341 H H 0 7.460 3.606 -10.208 -P0V H342 H H 0 8.804 4.141 -10.731 -P0V H221 H H 0 0.181 -4.617 -6.236 -P0V H231 H H 0 -0.637 -5.934 -9.364 +P0V C28 C1 C CR16 0 7.469 1.347 -8.276 +P0V C29 C2 C CR6 0 8.232 2.444 -7.873 +P0V C30 C3 C CR16 0 8.263 2.755 -6.514 +P0V C27 C4 C CR6 0 6.758 0.582 -7.350 +P0V C26 C5 C CSP 0 5.976 -0.549 -7.798 +P0V C19 C6 C CH2 0 3.698 -2.576 -5.389 +P0V C14 C7 C CH1 0 -0.943 -4.330 -9.365 +P0V C15 C8 C CH2 0 2.201 -3.554 -8.697 +P0V C13 C9 C CH1 0 -0.314 -3.982 -8.003 +P0V C12 C10 C CH1 0 0.807 -2.994 -8.365 +P0V C6 C11 C CR6 0 -4.665 -0.231 -9.961 +P0V C4 C12 C CR16 0 -3.767 -0.843 -7.917 +P0V N3 N1 N N20 0 -2.750 -1.571 -8.367 +P0V C2 C13 C CR56 0 -2.730 -1.605 -9.710 +P0V C1 C14 C CR56 0 -3.629 -0.978 -10.553 +P0V N9 N2 N NH0 0 -1.836 -2.256 -10.533 +P0V C8 C15 C CR15 0 -2.244 -1.982 -11.813 +P0V C10 C16 C CH1 0 -0.666 -3.082 -10.215 +P0V C18 C17 C CH2 0 3.557 -3.556 -6.558 +P0V C20 C18 C CH1 0 3.597 -3.127 -3.954 +P0V C24 C19 C CH2 0 4.559 -2.620 -8.670 +P0V C25 C20 C CSP 0 5.338 -1.477 -8.178 +P0V C31 C21 C CR16 0 7.561 2.002 -5.592 +P0V C32 C22 C CR16 0 6.810 0.920 -5.999 +P0V C33 C23 C C 0 9.031 3.320 -8.830 +P0V C36 C24 C C 0 4.039 -2.035 -2.958 +P0V N16 N3 N N30 0 3.319 -2.935 -7.912 +P0V N17 N4 N NH2 0 -5.597 0.423 -10.656 +P0V N21 N5 N NT3 1 4.402 -4.360 -3.714 +P0V N34 N6 N NH2 0 9.043 3.059 -10.136 +P0V N5 N7 N N20 0 -4.704 -0.185 -8.607 +P0V N7 N8 N N20 0 -3.310 -1.223 -11.881 +P0V O11 O1 O O2 0 0.277 -2.282 -9.504 +P0V O22 O2 O OH1 0 0.100 -5.160 -7.314 +P0V O23 O3 O OH1 0 -0.369 -5.464 -9.987 +P0V O35 O4 O O 0 9.677 4.283 -8.383 +P0V O37 O5 O OC -1 3.134 -1.410 -2.361 +P0V O38 O6 O O 0 5.271 -1.845 -2.812 +P0V H281 H281 H H 0 7.428 1.111 -9.190 +P0V H301 H301 H H 0 8.768 3.489 -6.212 +P0V H192 H192 H H 0 3.008 -1.885 -5.488 +P0V H191 H191 H H 0 4.566 -2.127 -5.475 +P0V H141 H141 H H 0 -1.922 -4.452 -9.264 +P0V H152 H152 H H 0 2.363 -3.413 -9.655 +P0V H151 H151 H H 0 2.211 -4.526 -8.556 +P0V H131 H131 H H 0 -0.982 -3.508 -7.444 +P0V H121 H121 H H 0 0.899 -2.341 -7.627 +P0V H41 H41 H H 0 -3.837 -0.780 -6.976 +P0V H81 H81 H H 0 -1.796 -2.312 -12.574 +P0V H101 H101 H H 0 -0.224 -3.372 -11.085 +P0V H182 H182 H H 0 4.369 -4.106 -6.594 +P0V H181 H181 H H 0 2.816 -4.167 -6.349 +P0V H201 H201 H H 0 2.648 -3.345 -3.770 +P0V H242 H242 H H 0 5.134 -3.416 -8.674 +P0V H241 H241 H H 0 4.321 -2.438 -9.603 +P0V H311 H311 H H 0 7.596 2.232 -4.673 +P0V H321 H321 H H 0 6.333 0.410 -5.365 +P0V H172 H172 H H 0 -6.226 0.876 -10.238 +P0V H171 H171 H H 0 -5.584 0.402 -11.536 +P0V H211 H211 H H 0 4.412 -4.552 -2.832 +P0V H212 H212 H H 0 5.254 -4.258 -3.994 +P0V H213 H213 H H 0 4.036 -5.073 -4.129 +P0V H341 H341 H H 0 9.517 3.588 -10.671 +P0V H342 H342 H H 0 8.608 2.389 -10.514 +P0V H221 H221 H H 0 0.347 -4.973 -6.532 +P0V H231 H231 H H 0 -0.612 -6.168 -9.597 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +P0V C28 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +P0V C29 C[6a](C[6a]C[6a]H)2(CNO){1|C<2>,1|C<3>,1|H<1>} +P0V C30 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +P0V C27 C[6a](C[6a]C[6a]H)2(CC){1|H<1>,2|C<3>} +P0V C26 C(C[6a]C[6a]2)(CC) +P0V C19 C(CCHN)(CHHN)(H)2 +P0V C14 C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +P0V C15 C(C[5]C[5]O[5]H)(NCC)(H)2 +P0V C13 C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +P0V C12 C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H){1|N<3>,1|O<2>,2|H<1>} +P0V C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +P0V C4 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +P0V N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +P0V C2 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +P0V C1 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +P0V N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +P0V C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +P0V C10 C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +P0V C18 C(CCHH)(NCC)(H)2 +P0V C20 C(CCHH)(NH3)(COO)(H) +P0V C24 C(NCC)(CC)(H)2 +P0V C25 C(CC[6a])(CHHN) +P0V C31 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|C<3>} +P0V C32 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +P0V C33 C(C[6a]C[6a]2)(NHH)(O) +P0V C36 C(CCHN)(O)2 +P0V N16 N(CC[5]HH)(CCHH)2 +P0V N17 N(C[6a]C[5a,6a]N[6a])(H)2 +P0V N21 N(CCCH)(H)3 +P0V N34 N(CC[6a]O)(H)2 +P0V N5 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +P0V N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +P0V O11 O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +P0V O22 O(C[5]C[5]2H)(H) +P0V O23 O(C[5]C[5]2H)(H) +P0V O35 O(CC[6a]N) +P0V O37 O(CCO) +P0V O38 O(CCO) +P0V H281 H(C[6a]C[6a]2) +P0V H301 H(C[6a]C[6a]2) +P0V H192 H(CCCH) +P0V H191 H(CCCH) +P0V H141 H(C[5]C[5]2O) +P0V H152 H(CC[5]HN) +P0V H151 H(CC[5]HN) +P0V H131 H(C[5]C[5]2O) +P0V H121 H(C[5]C[5]O[5]C) +P0V H41 H(C[6a]N[6a]2) +P0V H81 H(C[5a]N[5a]2) +P0V H101 H(C[5]N[5a]C[5]O[5]) +P0V H182 H(CCHN) +P0V H181 H(CCHN) +P0V H201 H(CCCN) +P0V H242 H(CCHN) +P0V H241 H(CCHN) +P0V H311 H(C[6a]C[6a]2) +P0V H321 H(C[6a]C[6a]2) +P0V H172 H(NC[6a]H) +P0V H171 H(NC[6a]H) +P0V H211 H(NCHH) +P0V H212 H(NCHH) +P0V H213 H(NCHH) +P0V H341 H(NCH) +P0V H342 H(NCH) +P0V H221 H(OC[5]) +P0V H231 H(OC[5]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -P0V C6 N17 SINGLE n 1.330 0.0100 1.330 0.0100 -P0V C8 N7 DOUBLE y 1.310 0.0100 1.310 0.0100 +P0V C6 N17 SINGLE n 1.332 0.0107 1.332 0.0107 +P0V C8 N7 DOUBLE y 1.311 0.0100 1.311 0.0100 P0V C1 N7 SINGLE y 1.388 0.0100 1.388 0.0100 -P0V N9 C8 SINGLE y 1.372 0.0200 1.372 0.0200 -P0V C6 C1 DOUBLE y 1.408 0.0100 1.408 0.0100 -P0V C2 C1 SINGLE y 1.381 0.0100 1.381 0.0100 -P0V C6 N5 SINGLE y 1.354 0.0100 1.354 0.0100 -P0V C2 N9 SINGLE y 1.372 0.0100 1.372 0.0100 -P0V N9 C10 SINGLE n 1.458 0.0200 1.458 0.0200 -P0V C4 N5 DOUBLE y 1.339 0.0100 1.339 0.0100 -P0V N3 C2 DOUBLE y 1.343 0.0100 1.343 0.0100 -P0V C14 C10 SINGLE n 1.525 0.0100 1.525 0.0100 -P0V C10 O11 SINGLE n 1.409 0.0100 1.409 0.0100 -P0V C14 O23 SINGLE n 1.411 0.0100 1.411 0.0100 -P0V C33 O35 DOUBLE n 1.241 0.0105 1.241 0.0105 -P0V C4 N3 SINGLE y 1.330 0.0100 1.330 0.0100 -P0V C14 C13 SINGLE n 1.531 0.0100 1.531 0.0100 -P0V C12 O11 SINGLE n 1.446 0.0100 1.446 0.0100 -P0V C33 N34 SINGLE n 1.326 0.0100 1.326 0.0100 -P0V C29 C33 SINGLE n 1.500 0.0100 1.500 0.0100 -P0V C15 C12 SINGLE n 1.516 0.0118 1.516 0.0118 -P0V C15 N16 SINGLE n 1.461 0.0180 1.461 0.0180 +P0V N9 C8 SINGLE y 1.371 0.0100 1.371 0.0100 +P0V C6 C1 DOUBLE y 1.407 0.0100 1.407 0.0100 +P0V C2 C1 SINGLE y 1.382 0.0100 1.382 0.0100 +P0V C6 N5 SINGLE y 1.355 0.0106 1.355 0.0106 +P0V C2 N9 SINGLE y 1.374 0.0101 1.374 0.0101 +P0V N9 C10 SINGLE n 1.462 0.0102 1.462 0.0102 +P0V C4 N5 DOUBLE y 1.338 0.0100 1.338 0.0100 +P0V N3 C2 DOUBLE y 1.344 0.0100 1.344 0.0100 +P0V C14 C10 SINGLE n 1.528 0.0100 1.528 0.0100 +P0V C10 O11 SINGLE n 1.423 0.0100 1.423 0.0100 +P0V C14 O23 SINGLE n 1.412 0.0100 1.412 0.0100 +P0V C33 O35 DOUBLE n 1.240 0.0103 1.240 0.0103 +P0V C4 N3 SINGLE y 1.329 0.0100 1.329 0.0100 +P0V C14 C13 SINGLE n 1.532 0.0103 1.532 0.0103 +P0V C12 O11 SINGLE n 1.444 0.0100 1.444 0.0100 +P0V C33 N34 SINGLE n 1.327 0.0100 1.327 0.0100 +P0V C29 C33 SINGLE n 1.502 0.0129 1.502 0.0129 +P0V C15 C12 SINGLE n 1.513 0.0142 1.513 0.0142 +P0V C15 N16 SINGLE n 1.468 0.0148 1.468 0.0148 P0V C13 O22 SINGLE n 1.422 0.0100 1.422 0.0100 -P0V C28 C29 DOUBLE y 1.388 0.0100 1.388 0.0100 -P0V C28 C27 SINGLE y 1.385 0.0196 1.385 0.0196 -P0V C13 C12 SINGLE n 1.528 0.0117 1.528 0.0117 +P0V C28 C29 DOUBLE y 1.390 0.0100 1.390 0.0100 +P0V C28 C27 SINGLE y 1.396 0.0100 1.396 0.0100 +P0V C13 C12 SINGLE n 1.527 0.0118 1.527 0.0118 P0V C29 C30 SINGLE y 1.389 0.0100 1.389 0.0100 -P0V C24 C25 SINGLE n 1.464 0.0133 1.464 0.0133 -P0V C24 N16 SINGLE n 1.467 0.0139 1.467 0.0139 -P0V C26 C25 TRIPLE n 1.192 0.0100 1.192 0.0100 -P0V C27 C26 SINGLE n 1.440 0.0134 1.440 0.0134 -P0V C18 N16 SINGLE n 1.470 0.0138 1.470 0.0138 -P0V C27 C32 DOUBLE y 1.398 0.0100 1.398 0.0100 -P0V C30 C31 DOUBLE y 1.381 0.0104 1.381 0.0104 -P0V C31 C32 SINGLE y 1.377 0.0100 1.377 0.0100 -P0V C19 C18 SINGLE n 1.517 0.0197 1.517 0.0197 -P0V C19 C20 SINGLE n 1.532 0.0100 1.532 0.0100 -P0V C20 N21 SINGLE n 1.488 0.0100 1.488 0.0100 -P0V C20 C36 SINGLE n 1.533 0.0100 1.533 0.0100 -P0V C36 O38 DOUBLE n 1.247 0.0187 1.247 0.0187 -P0V C36 O37 SINGLE n 1.247 0.0187 1.247 0.0187 -P0V C28 H281 SINGLE n 1.082 0.0130 0.948 0.0147 -P0V C30 H301 SINGLE n 1.082 0.0130 0.941 0.0168 -P0V C19 H192 SINGLE n 1.089 0.0100 0.980 0.0160 -P0V C19 H191 SINGLE n 1.089 0.0100 0.980 0.0160 -P0V C14 H141 SINGLE n 1.089 0.0100 0.994 0.0200 -P0V C15 H152 SINGLE n 1.089 0.0100 0.980 0.0107 -P0V C15 H151 SINGLE n 1.089 0.0100 0.980 0.0107 -P0V C13 H131 SINGLE n 1.089 0.0100 0.992 0.0200 -P0V C12 H121 SINGLE n 1.089 0.0100 0.988 0.0100 -P0V C4 H41 SINGLE n 1.082 0.0130 0.945 0.0200 -P0V C8 H81 SINGLE n 1.082 0.0130 0.942 0.0170 -P0V C10 H101 SINGLE n 1.089 0.0100 0.984 0.0200 -P0V C18 H182 SINGLE n 1.089 0.0100 0.980 0.0143 -P0V C18 H181 SINGLE n 1.089 0.0100 0.980 0.0143 -P0V C20 H201 SINGLE n 1.089 0.0100 0.985 0.0200 -P0V C24 H242 SINGLE n 1.089 0.0100 0.981 0.0131 -P0V C24 H241 SINGLE n 1.089 0.0100 0.981 0.0131 -P0V C31 H311 SINGLE n 1.082 0.0130 0.945 0.0124 -P0V C32 H321 SINGLE n 1.082 0.0130 0.941 0.0168 -P0V N17 H172 SINGLE n 1.016 0.0100 0.877 0.0200 -P0V N17 H171 SINGLE n 1.016 0.0100 0.877 0.0200 -P0V N21 H211 SINGLE n 1.036 0.0160 0.911 0.0200 -P0V N21 H212 SINGLE n 1.036 0.0160 0.911 0.0200 -P0V N21 H213 SINGLE n 1.036 0.0160 0.911 0.0200 -P0V N34 H341 SINGLE n 1.016 0.0100 0.891 0.0200 -P0V N34 H342 SINGLE n 1.016 0.0100 0.891 0.0200 -P0V O22 H221 SINGLE n 0.970 0.0120 0.849 0.0200 -P0V O23 H231 SINGLE n 0.970 0.0120 0.849 0.0200 +P0V C24 C25 SINGLE n 1.467 0.0100 1.467 0.0100 +P0V C24 N16 SINGLE n 1.469 0.0112 1.469 0.0112 +P0V C26 C25 TRIPLE n 1.188 0.0100 1.188 0.0100 +P0V C27 C26 SINGLE n 1.446 0.0100 1.446 0.0100 +P0V C18 N16 SINGLE n 1.471 0.0150 1.471 0.0150 +P0V C27 C32 DOUBLE y 1.396 0.0100 1.396 0.0100 +P0V C30 C31 DOUBLE y 1.382 0.0111 1.382 0.0111 +P0V C31 C32 SINGLE y 1.382 0.0121 1.382 0.0121 +P0V C19 C18 SINGLE n 1.518 0.0174 1.518 0.0174 +P0V C19 C20 SINGLE n 1.533 0.0100 1.533 0.0100 +P0V C20 N21 SINGLE n 1.487 0.0100 1.487 0.0100 +P0V C20 C36 SINGLE n 1.538 0.0113 1.538 0.0113 +P0V C36 O38 DOUBLE n 1.251 0.0183 1.251 0.0183 +P0V C36 O37 SINGLE n 1.251 0.0183 1.251 0.0183 +P0V C28 H281 SINGLE n 1.085 0.0150 0.947 0.0149 +P0V C30 H301 SINGLE n 1.085 0.0150 0.942 0.0169 +P0V C19 H192 SINGLE n 1.092 0.0100 0.981 0.0141 +P0V C19 H191 SINGLE n 1.092 0.0100 0.981 0.0141 +P0V C14 H141 SINGLE n 1.092 0.0100 0.991 0.0200 +P0V C15 H152 SINGLE n 1.092 0.0100 0.981 0.0171 +P0V C15 H151 SINGLE n 1.092 0.0100 0.981 0.0171 +P0V C13 H131 SINGLE n 1.092 0.0100 0.991 0.0200 +P0V C12 H121 SINGLE n 1.092 0.0100 0.989 0.0200 +P0V C4 H41 SINGLE n 1.085 0.0150 0.946 0.0200 +P0V C8 H81 SINGLE n 1.085 0.0150 0.942 0.0168 +P0V C10 H101 SINGLE n 1.092 0.0100 1.016 0.0200 +P0V C18 H182 SINGLE n 1.092 0.0100 0.980 0.0176 +P0V C18 H181 SINGLE n 1.092 0.0100 0.980 0.0176 +P0V C20 H201 SINGLE n 1.092 0.0100 0.991 0.0200 +P0V C24 H242 SINGLE n 1.092 0.0100 0.980 0.0127 +P0V C24 H241 SINGLE n 1.092 0.0100 0.980 0.0127 +P0V C31 H311 SINGLE n 1.085 0.0150 0.948 0.0134 +P0V C32 H321 SINGLE n 1.085 0.0150 0.943 0.0163 +P0V N17 H172 SINGLE n 1.013 0.0120 0.880 0.0200 +P0V N17 H171 SINGLE n 1.013 0.0120 0.880 0.0200 +P0V N21 H211 SINGLE n 1.018 0.0520 0.902 0.0102 +P0V N21 H212 SINGLE n 1.018 0.0520 0.902 0.0102 +P0V N21 H213 SINGLE n 1.018 0.0520 0.902 0.0102 +P0V N34 H341 SINGLE n 1.013 0.0120 0.889 0.0200 +P0V N34 H342 SINGLE n 1.013 0.0120 0.889 0.0200 +P0V O22 H221 SINGLE n 0.972 0.0180 0.839 0.0200 +P0V O23 H231 SINGLE n 0.972 0.0180 0.839 0.0200 loop_ _chem_comp_angle.comp_id @@ -173,125 +245,125 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -P0V C29 C28 C27 120.413 1.50 -P0V C29 C28 H281 119.835 1.50 -P0V C27 C28 H281 119.752 1.50 -P0V C33 C29 C28 119.496 2.43 -P0V C33 C29 C30 120.932 2.37 -P0V C28 C29 C30 119.572 1.50 -P0V C29 C30 C31 120.412 1.50 -P0V C29 C30 H301 119.868 1.50 -P0V C31 C30 H301 119.719 1.50 -P0V C28 C27 C26 120.510 1.50 -P0V C28 C27 C32 119.054 1.50 -P0V C26 C27 C32 120.437 1.50 -P0V C25 C26 C27 177.148 2.11 -P0V C18 C19 C20 113.808 1.88 -P0V C18 C19 H192 108.805 1.50 -P0V C18 C19 H191 108.805 1.50 -P0V C20 C19 H192 108.567 1.50 -P0V C20 C19 H191 108.567 1.50 -P0V H192 C19 H191 107.469 1.50 -P0V C10 C14 O23 111.715 2.69 -P0V C10 C14 C13 101.239 1.50 -P0V C10 C14 H141 110.636 1.70 -P0V O23 C14 C13 112.782 2.45 -P0V O23 C14 H141 110.448 1.97 -P0V C13 C14 H141 110.596 1.51 -P0V C12 C15 N16 113.090 1.50 -P0V C12 C15 H152 109.129 1.50 -P0V C12 C15 H151 109.129 1.50 -P0V N16 C15 H152 109.299 1.50 -P0V N16 C15 H151 109.299 1.50 -P0V H152 C15 H151 108.010 1.71 -P0V C14 C13 O22 111.581 2.83 -P0V C14 C13 C12 102.352 1.50 -P0V C14 C13 H131 110.504 1.75 -P0V O22 C13 C12 110.985 2.41 -P0V O22 C13 H131 110.380 1.67 -P0V C12 C13 H131 110.624 1.81 -P0V O11 C12 C15 108.989 1.51 -P0V O11 C12 C13 105.508 1.50 -P0V O11 C12 H121 109.115 1.50 -P0V C15 C12 C13 115.298 1.50 -P0V C15 C12 H121 108.793 1.50 -P0V C13 C12 H121 109.143 1.50 -P0V N17 C6 C1 123.792 1.50 -P0V N17 C6 N5 118.799 1.50 -P0V C1 C6 N5 117.409 1.50 -P0V N5 C4 N3 129.332 1.50 -P0V N5 C4 H41 115.313 1.50 -P0V N3 C4 H41 115.355 1.50 -P0V C2 N3 C4 110.982 1.50 -P0V C1 C2 N9 107.666 1.69 -P0V C1 C2 N3 126.489 1.50 -P0V N9 C2 N3 125.845 1.50 -P0V N7 C1 C6 132.145 1.50 -P0V N7 C1 C2 110.588 1.50 -P0V C6 C1 C2 117.267 1.50 -P0V C8 N9 C2 107.594 1.50 -P0V C8 N9 C10 126.078 2.46 -P0V C2 N9 C10 125.158 1.54 -P0V N7 C8 N9 112.130 1.94 -P0V N7 C8 H81 123.170 1.50 -P0V N9 C8 H81 124.701 2.19 -P0V N9 C10 C14 113.752 2.20 -P0V N9 C10 O11 108.167 1.51 -P0V N9 C10 H101 109.246 1.50 -P0V C14 C10 O11 106.047 1.50 -P0V C14 C10 H101 109.015 1.50 -P0V O11 C10 H101 109.807 1.50 -P0V N16 C18 C19 113.952 1.84 -P0V N16 C18 H182 109.010 1.50 -P0V N16 C18 H181 109.010 1.50 -P0V C19 C18 H182 109.099 1.50 -P0V C19 C18 H181 109.099 1.50 -P0V H182 C18 H181 107.673 1.50 -P0V C19 C20 N21 110.245 1.51 -P0V C19 C20 C36 110.728 2.07 -P0V C19 C20 H201 109.207 1.50 -P0V N21 C20 C36 109.241 1.50 -P0V N21 C20 H201 108.487 1.50 -P0V C36 C20 H201 108.824 1.50 -P0V C25 C24 N16 111.850 1.90 -P0V C25 C24 H242 109.370 1.50 -P0V C25 C24 H241 109.370 1.50 -P0V N16 C24 H242 108.777 1.50 -P0V N16 C24 H241 108.777 1.50 -P0V H242 C24 H241 107.969 1.50 +P0V C29 C28 C27 120.609 1.50 +P0V C29 C28 H281 119.709 1.50 +P0V C27 C28 H281 119.682 1.50 +P0V C33 C29 C28 119.595 3.00 +P0V C33 C29 C30 120.954 3.00 +P0V C28 C29 C30 119.452 1.50 +P0V C29 C30 C31 120.312 1.50 +P0V C29 C30 H301 119.913 1.50 +P0V C31 C30 H301 119.775 1.50 +P0V C28 C27 C26 119.990 1.50 +P0V C28 C27 C32 119.319 1.50 +P0V C26 C27 C32 120.691 1.50 +P0V C25 C26 C27 180.000 3.00 +P0V C18 C19 C20 113.904 3.00 +P0V C18 C19 H192 108.990 1.50 +P0V C18 C19 H191 108.990 1.50 +P0V C20 C19 H192 108.559 1.50 +P0V C20 C19 H191 108.559 1.50 +P0V H192 C19 H191 107.853 1.50 +P0V C10 C14 O23 110.814 3.00 +P0V C10 C14 C13 101.406 1.50 +P0V C10 C14 H141 110.342 1.91 +P0V O23 C14 C13 112.677 3.00 +P0V O23 C14 H141 110.904 1.50 +P0V C13 C14 H141 110.788 1.91 +P0V C12 C15 N16 113.545 1.50 +P0V C12 C15 H152 109.117 1.50 +P0V C12 C15 H151 109.117 1.50 +P0V N16 C15 H152 109.070 1.50 +P0V N16 C15 H151 109.070 1.50 +P0V H152 C15 H151 107.704 1.50 +P0V C14 C13 O22 111.671 3.00 +P0V C14 C13 C12 102.511 1.50 +P0V C14 C13 H131 110.454 1.85 +P0V O22 C13 C12 110.821 3.00 +P0V O22 C13 H131 110.541 2.08 +P0V C12 C13 H131 110.726 2.46 +P0V O11 C12 C15 108.990 2.06 +P0V O11 C12 C13 105.543 1.50 +P0V O11 C12 H121 109.056 2.47 +P0V C15 C12 C13 115.315 1.50 +P0V C15 C12 H121 109.032 1.50 +P0V C13 C12 H121 109.150 1.50 +P0V N17 C6 C1 123.773 1.50 +P0V N17 C6 N5 118.852 1.50 +P0V C1 C6 N5 117.375 1.50 +P0V N5 C4 N3 129.210 1.50 +P0V N5 C4 H41 115.363 1.50 +P0V N3 C4 H41 115.427 1.50 +P0V C2 N3 C4 111.101 1.50 +P0V C1 C2 N9 105.797 1.50 +P0V C1 C2 N3 126.355 1.50 +P0V N9 C2 N3 127.848 1.50 +P0V N7 C1 C6 131.998 1.50 +P0V N7 C1 C2 110.646 1.50 +P0V C6 C1 C2 117.356 1.50 +P0V C8 N9 C2 105.958 1.50 +P0V C8 N9 C10 127.072 3.00 +P0V C2 N9 C10 126.969 2.94 +P0V N7 C8 N9 113.692 1.50 +P0V N7 C8 H81 123.359 1.50 +P0V N9 C8 H81 122.949 1.50 +P0V N9 C10 C14 113.380 2.77 +P0V N9 C10 O11 108.577 1.50 +P0V N9 C10 H101 109.411 1.50 +P0V C14 C10 O11 106.114 1.65 +P0V C14 C10 H101 109.222 1.50 +P0V O11 C10 H101 109.833 2.53 +P0V N16 C18 C19 113.942 3.00 +P0V N16 C18 H182 109.048 1.50 +P0V N16 C18 H181 109.048 1.50 +P0V C19 C18 H182 108.972 1.50 +P0V C19 C18 H181 108.972 1.50 +P0V H182 C18 H181 107.637 1.50 +P0V C19 C20 N21 110.314 2.21 +P0V C19 C20 C36 110.876 3.00 +P0V C19 C20 H201 109.208 1.87 +P0V N21 C20 C36 109.258 1.50 +P0V N21 C20 H201 108.387 1.58 +P0V C36 C20 H201 108.774 1.79 +P0V C25 C24 N16 112.240 3.00 +P0V C25 C24 H242 109.212 1.50 +P0V C25 C24 H241 109.212 1.50 +P0V N16 C24 H242 108.367 1.50 +P0V N16 C24 H241 108.367 1.50 +P0V H242 C24 H241 107.645 1.50 P0V C24 C25 C26 180.000 3.00 -P0V C30 C31 C32 120.238 1.50 -P0V C30 C31 H311 119.881 1.50 -P0V C32 C31 H311 119.881 1.50 -P0V C27 C32 C31 120.311 1.50 -P0V C27 C32 H321 119.873 1.50 -P0V C31 C32 H321 119.816 1.50 -P0V O35 C33 N34 122.155 1.50 -P0V O35 C33 C29 119.820 1.50 -P0V N34 C33 C29 118.026 1.50 -P0V C20 C36 O38 117.124 1.50 -P0V C20 C36 O37 117.124 1.50 -P0V O38 C36 O37 125.752 1.50 -P0V C15 N16 C24 112.615 2.70 -P0V C15 N16 C18 111.135 1.52 -P0V C24 N16 C18 112.615 2.70 -P0V C6 N17 H172 119.723 1.50 -P0V C6 N17 H171 119.723 1.50 -P0V H172 N17 H171 120.554 1.88 -P0V C20 N21 H211 110.062 1.93 -P0V C20 N21 H212 110.062 1.93 -P0V C20 N21 H213 110.062 1.93 -P0V H211 N21 H212 109.028 2.41 -P0V H211 N21 H213 109.028 2.41 -P0V H212 N21 H213 109.028 2.41 -P0V C33 N34 H341 120.236 2.75 -P0V C33 N34 H342 120.236 2.75 -P0V H341 N34 H342 119.529 2.83 -P0V C6 N5 C4 118.521 1.50 -P0V C8 N7 C1 103.927 1.50 -P0V C10 O11 C12 109.426 1.50 -P0V C13 O22 H221 108.744 3.00 -P0V C14 O23 H231 109.103 2.13 +P0V C30 C31 C32 120.211 1.50 +P0V C30 C31 H311 119.890 1.50 +P0V C32 C31 H311 119.890 1.50 +P0V C27 C32 C31 120.107 1.50 +P0V C27 C32 H321 119.967 1.50 +P0V C31 C32 H321 119.926 1.50 +P0V O35 C33 N34 122.350 1.50 +P0V O35 C33 C29 119.706 1.50 +P0V N34 C33 C29 117.945 1.50 +P0V C20 C36 O38 117.148 1.60 +P0V C20 C36 O37 117.148 1.60 +P0V O38 C36 O37 125.704 1.50 +P0V C15 N16 C24 114.399 3.00 +P0V C15 N16 C18 111.524 2.42 +P0V C24 N16 C18 112.636 1.50 +P0V C6 N17 H172 119.818 3.00 +P0V C6 N17 H171 119.818 3.00 +P0V H172 N17 H171 120.363 3.00 +P0V C20 N21 H211 109.990 3.00 +P0V C20 N21 H212 109.990 3.00 +P0V C20 N21 H213 109.990 3.00 +P0V H211 N21 H212 109.032 3.00 +P0V H211 N21 H213 109.032 3.00 +P0V H212 N21 H213 109.032 3.00 +P0V C33 N34 H341 120.142 3.00 +P0V C33 N34 H342 120.142 3.00 +P0V H341 N34 H342 119.717 3.00 +P0V C6 N5 C4 118.603 1.50 +P0V C8 N7 C1 103.906 1.50 +P0V C10 O11 C12 109.526 3.00 +P0V C13 O22 H221 109.389 3.00 +P0V C14 O23 H231 109.217 3.00 loop_ _chem_comp_tor.comp_id @@ -303,44 +375,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -P0V const_24 C27 C28 C29 C33 180.000 10.0 2 -P0V const_51 C26 C27 C28 C29 180.000 10.0 2 -P0V const_sp2_sp2_4 N7 C1 C6 N17 0.000 5.0 2 -P0V sp2_sp2_1 C1 C6 N17 H172 180.000 5.0 2 -P0V const_44 N17 C6 N5 C4 180.000 10.0 2 -P0V const_11 N5 C4 N3 C2 0.000 10.0 2 -P0V const_13 N3 C4 N5 C6 0.000 10.0 2 -P0V const_sp2_sp2_9 C1 C2 N3 C4 0.000 5.0 2 -P0V const_sp2_sp2_5 N7 C1 C2 N9 0.000 5.0 2 -P0V const_45 C1 C2 N9 C8 0.000 10.0 2 -P0V const_16 C6 C1 N7 C8 180.000 10.0 2 -P0V const_19 N7 C8 N9 C2 0.000 10.0 2 -P0V sp2_sp3_1 C8 N9 C10 C14 150.000 10.0 6 -P0V const_17 N9 C8 N7 C1 0.000 10.0 2 -P0V sp3_sp3_11 N9 C10 O11 C12 180.000 10.0 3 -P0V sp3_sp3_64 C19 C18 N16 C15 180.000 10.0 3 -P0V sp2_sp3_7 O38 C36 C20 C19 0.000 10.0 6 -P0V sp3_sp3_88 C19 C20 N21 H211 180.000 10.0 3 -P0V const_29 C33 C29 C30 C31 180.000 10.0 2 -P0V sp2_sp2_10 C28 C29 C33 O35 0.000 5.0 2 -P0V sp3_sp3_55 C26 C25 C24 N16 180.000 10.0 3 -P0V sp3_sp3_58 C25 C24 N16 C15 180.000 10.0 3 -P0V const_35 C30 C31 C32 C27 0.000 10.0 2 -P0V sp2_sp2_7 O35 C33 N34 H341 0.000 5.0 2 -P0V const_31 C29 C30 C31 C32 0.000 10.0 2 -P0V const_41 C26 C27 C32 C31 180.000 10.0 2 -P0V other_tor_2 C25 C26 C27 C28 90.000 10.0 1 -P0V other_tor_1 C24 C25 C26 C27 180.000 10.0 1 -P0V sp3_sp3_70 N16 C18 C19 C20 180.000 10.0 3 -P0V sp3_sp3_79 C18 C19 C20 N21 180.000 10.0 3 -P0V sp3_sp3_5 N9 C10 C14 O23 60.000 10.0 3 -P0V sp3_sp3_25 C10 C14 O23 H231 180.000 10.0 3 -P0V sp3_sp3_32 O22 C13 C14 O23 180.000 10.0 3 -P0V sp3_sp3_46 C12 C15 N16 C24 180.000 10.0 3 -P0V sp3_sp3_37 O11 C12 C15 N16 180.000 10.0 3 -P0V sp3_sp3_52 C14 C13 O22 H221 180.000 10.0 3 -P0V sp3_sp3_20 C15 C12 C13 O22 -60.000 10.0 3 -P0V sp3_sp3_14 C15 C12 O11 C10 -60.000 10.0 3 +P0V const_0 C27 C28 C29 C33 180.000 0.0 1 +P0V const_1 C26 C27 C28 C29 180.000 0.0 1 +P0V const_2 N7 C1 C6 N17 0.000 0.0 1 +P0V sp2_sp2_1 C1 C6 N17 H172 180.000 5.0 2 +P0V const_3 N17 C6 N5 C4 180.000 0.0 1 +P0V const_4 N5 C4 N3 C2 0.000 0.0 1 +P0V const_5 N3 C4 N5 C6 0.000 0.0 1 +P0V const_6 C1 C2 N3 C4 0.000 0.0 1 +P0V const_7 N7 C1 C2 N9 0.000 0.0 1 +P0V const_8 C1 C2 N9 C8 0.000 0.0 1 +P0V const_9 C6 C1 N7 C8 180.000 0.0 1 +P0V const_10 N7 C8 N9 C2 0.000 0.0 1 +P0V sp2_sp3_1 C8 N9 C10 C14 150.000 20.0 6 +P0V const_11 N9 C8 N7 C1 0.000 0.0 1 +P0V sp3_sp3_1 N9 C10 O11 C12 180.000 10.0 3 +P0V sp3_sp3_2 C19 C18 N16 C15 -60.000 10.0 3 +P0V sp2_sp3_2 O38 C36 C20 C19 0.000 20.0 6 +P0V sp3_sp3_3 C19 C20 N21 H211 180.000 10.0 3 +P0V const_12 C33 C29 C30 C31 180.000 0.0 1 +P0V sp2_sp2_2 C28 C29 C33 O35 0.000 5.0 2 +P0V sp3_sp3_4 C25 C24 N16 C15 180.000 10.0 3 +P0V const_13 C30 C31 C32 C27 0.000 0.0 1 +P0V sp2_sp2_3 O35 C33 N34 H341 0.000 5.0 2 +P0V const_14 C29 C30 C31 C32 0.000 0.0 1 +P0V const_15 C26 C27 C32 C31 180.000 0.0 1 +P0V sp3_sp3_5 N16 C18 C19 C20 180.000 10.0 3 +P0V sp3_sp3_6 C18 C19 C20 N21 180.000 10.0 3 +P0V sp3_sp3_7 N9 C10 C14 O23 60.000 10.0 3 +P0V sp3_sp3_8 C10 C14 O23 H231 180.000 10.0 3 +P0V sp3_sp3_9 O22 C13 C14 O23 180.000 10.0 3 +P0V sp3_sp3_10 C12 C15 N16 C24 -60.000 10.0 3 +P0V sp3_sp3_11 O11 C12 C15 N16 180.000 10.0 3 +P0V sp3_sp3_12 C14 C13 O22 H221 180.000 10.0 3 +P0V sp3_sp3_13 C15 C12 C13 O22 -60.000 10.0 3 +P0V sp3_sp3_14 C15 C12 O11 C10 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -355,54 +424,88 @@ P0V chir_2 C13 O22 C12 C14 negative P0V chir_3 C12 O11 C13 C15 negative P0V chir_4 C10 O11 N9 C14 positive P0V chir_5 C20 N21 C36 C19 negative -P0V chir_6 N16 C15 C24 C18 positive +P0V chir_6 N16 C15 C24 C18 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -P0V plan-1 C1 0.020 -P0V plan-1 C10 0.020 -P0V plan-1 C2 0.020 -P0V plan-1 C4 0.020 -P0V plan-1 C6 0.020 -P0V plan-1 C8 0.020 -P0V plan-1 H41 0.020 -P0V plan-1 H81 0.020 -P0V plan-1 N17 0.020 -P0V plan-1 N3 0.020 -P0V plan-1 N5 0.020 -P0V plan-1 N7 0.020 -P0V plan-1 N9 0.020 -P0V plan-2 C26 0.020 -P0V plan-2 C27 0.020 -P0V plan-2 C28 0.020 -P0V plan-2 C29 0.020 -P0V plan-2 C30 0.020 -P0V plan-2 C31 0.020 -P0V plan-2 C32 0.020 -P0V plan-2 C33 0.020 -P0V plan-2 H281 0.020 -P0V plan-2 H301 0.020 -P0V plan-2 H311 0.020 -P0V plan-2 H321 0.020 -P0V plan-3 C29 0.020 -P0V plan-3 C33 0.020 -P0V plan-3 N34 0.020 -P0V plan-3 O35 0.020 -P0V plan-4 C20 0.020 -P0V plan-4 C36 0.020 -P0V plan-4 O37 0.020 -P0V plan-4 O38 0.020 -P0V plan-5 C6 0.020 -P0V plan-5 H171 0.020 -P0V plan-5 H172 0.020 -P0V plan-5 N17 0.020 -P0V plan-6 C33 0.020 -P0V plan-6 H341 0.020 -P0V plan-6 H342 0.020 -P0V plan-6 N34 0.020 +P0V plan-1 C26 0.020 +P0V plan-1 C27 0.020 +P0V plan-1 C28 0.020 +P0V plan-1 C29 0.020 +P0V plan-1 C30 0.020 +P0V plan-1 C31 0.020 +P0V plan-1 C32 0.020 +P0V plan-1 C33 0.020 +P0V plan-1 H281 0.020 +P0V plan-1 H301 0.020 +P0V plan-1 H311 0.020 +P0V plan-1 H321 0.020 +P0V plan-2 C1 0.020 +P0V plan-2 C2 0.020 +P0V plan-2 C4 0.020 +P0V plan-2 C6 0.020 +P0V plan-2 H41 0.020 +P0V plan-2 N17 0.020 +P0V plan-2 N3 0.020 +P0V plan-2 N5 0.020 +P0V plan-2 N7 0.020 +P0V plan-2 N9 0.020 +P0V plan-3 C1 0.020 +P0V plan-3 C10 0.020 +P0V plan-3 C2 0.020 +P0V plan-3 C6 0.020 +P0V plan-3 C8 0.020 +P0V plan-3 H81 0.020 +P0V plan-3 N3 0.020 +P0V plan-3 N7 0.020 +P0V plan-3 N9 0.020 +P0V plan-4 C29 0.020 +P0V plan-4 C33 0.020 +P0V plan-4 N34 0.020 +P0V plan-4 O35 0.020 +P0V plan-5 C20 0.020 +P0V plan-5 C36 0.020 +P0V plan-5 O37 0.020 +P0V plan-5 O38 0.020 +P0V plan-6 C6 0.020 +P0V plan-6 H171 0.020 +P0V plan-6 H172 0.020 +P0V plan-6 N17 0.020 +P0V plan-7 C33 0.020 +P0V plan-7 H341 0.020 +P0V plan-7 H342 0.020 +P0V plan-7 N34 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +P0V ring-1 C28 YES +P0V ring-1 C29 YES +P0V ring-1 C30 YES +P0V ring-1 C27 YES +P0V ring-1 C31 YES +P0V ring-1 C32 YES +P0V ring-2 C6 YES +P0V ring-2 C4 YES +P0V ring-2 N3 YES +P0V ring-2 C2 YES +P0V ring-2 C1 YES +P0V ring-2 N5 YES +P0V ring-3 C2 YES +P0V ring-3 C1 YES +P0V ring-3 N9 YES +P0V ring-3 C8 YES +P0V ring-3 N7 YES +P0V ring-4 C14 NO +P0V ring-4 C13 NO +P0V ring-4 C12 NO +P0V ring-4 C10 NO +P0V ring-4 O11 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -410,23 +513,23 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -P0V SMILES ACDLabs 12.01 c1c(cccc1C#CCN(CC4C(C(C(n3c2ncnc(c2nc3)N)O4)O)O)CCC(N)C(O)=O)C(N)=O -P0V InChI InChI 1.03 InChI=1S/C24H28N8O6/c25-15(24(36)37)6-8-31(7-2-4-13-3-1-5-14(9-13)21(27)35)10-16-18(33)19(34)23(38-16)32-12-30-17-20(26)28-11-29-22(17)32/h1,3,5,9,11-12,15-16,18-19,23,33-34H,6-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16-,18+,19+,23+/m1/s1 +P0V SMILES ACDLabs 12.01 "c1c(cccc1C#CCN(CC4C(C(C(n3c2ncnc(c2nc3)N)O4)O)O)CCC(N)C(O)=O)C(N)=O" +P0V InChI InChI 1.03 "InChI=1S/C24H28N8O6/c25-15(24(36)37)6-8-31(7-2-4-13-3-1-5-14(9-13)21(27)35)10-16-18(33)19(34)23(38-16)32-12-30-17-20(26)28-11-29-22(17)32/h1,3,5,9,11-12,15-16,18-19,23,33-34H,6-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16-,18+,19+,23+/m1/s1" P0V InChIKey InChI 1.03 BWPXKNJHQXYKGO-VUZQMMKOSA-N -P0V SMILES_CANONICAL CACTVS 3.385 N[C@H](CCN(CC#Cc1cccc(c1)C(N)=O)C[C@H]2O[C@@H]([C@@H](O)[C@H]2O)n3cnc4c(N)ncnc34)C(O)=O -P0V SMILES CACTVS 3.385 N[CH](CCN(CC#Cc1cccc(c1)C(N)=O)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(O)=O -P0V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(cc(c1)C(=O)N)C#CCN(CC[C@H](C(=O)O)N)C[C@@H]2[C@@H]([C@@H]([C@H](O2)n3cnc4c3ncnc4N)O)O -P0V SMILES "OpenEye OEToolkits" 2.0.7 c1cc(cc(c1)C(=O)N)C#CCN(CCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O +P0V SMILES_CANONICAL CACTVS 3.385 "N[C@H](CCN(CC#Cc1cccc(c1)C(N)=O)C[C@H]2O[C@@H]([C@@H](O)[C@H]2O)n3cnc4c(N)ncnc34)C(O)=O" +P0V SMILES CACTVS 3.385 "N[CH](CCN(CC#Cc1cccc(c1)C(N)=O)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(O)=O" +P0V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(=O)N)C#CCN(CC[C@H](C(=O)O)N)C[C@@H]2[C@@H]([C@@H]([C@H](O2)n3cnc4c3ncnc4N)O)O" +P0V SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(=O)N)C#CCN(CCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -P0V acedrg 243 "dictionary generator" -P0V acedrg_database 11 "data source" -P0V rdkit 2017.03.2 "Chemoinformatics tool" -P0V refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +P0V acedrg 326 "dictionary generator" +P0V acedrg_database 12 "data source" +P0V rdkit 2023.03.3 "Chemoinformatics tool" +P0V servalcat 0.4.120 'optimization tool' loop_ _chem_comp_alias.comp_id diff --git a/p/P29.cif b/p/P29.cif index d54492b3f..da0b45ab6 100644 --- a/p/P29.cif +++ b/p/P29.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,114 +7,162 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -P29 P29 4-(2-(1H-IMIDAZOL-4-YL)ETHYLAMINO)-2-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE NON-POLYMER 41 26 . -# +P29 P29 "4-(2-(1H-IMIDAZOL-4-YL)ETHYLAMINO)-2-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE" NON-POLYMER 41 26 . + data_comp_P29 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -P29 N01 N NRD5 0 21.042 10.545 19.884 -P29 C02 C CR15 0 21.448 10.569 18.625 -P29 C03 C CR5 0 22.155 9.416 18.281 -P29 C04 C CR56 0 22.169 8.646 19.431 -P29 N05 N NT 0 21.493 9.356 20.374 -P29 N06 N NRD6 0 22.725 7.437 19.644 -P29 C07 C CR6 0 22.535 6.970 20.915 -P29 N08 N NRD6 0 21.871 7.621 21.918 -P29 C09 C CR6 0 21.336 8.834 21.643 -P29 N10 N NH1 0 20.671 9.528 22.583 -P29 C11 C CH2 0 20.418 9.056 23.941 -P29 C12 C CH2 0 21.645 9.163 24.829 -P29 C13 C CR5 0 21.389 8.725 26.233 -P29 N14 N NR5 0 21.048 7.436 26.557 -P29 C15 C CR15 0 20.889 7.374 27.883 -P29 N16 N NRD5 0 21.104 8.542 28.445 -P29 C17 C CR15 0 21.420 9.400 27.414 -P29 N18 N NH1 0 23.069 5.725 21.245 -P29 C19 C CR6 0 23.598 4.719 20.381 -P29 C20 C CR16 0 22.981 4.365 19.189 -P29 C21 C CR16 0 23.536 3.375 18.390 -P29 C22 C CR16 0 24.691 2.728 18.777 -P29 C23 C CR16 0 25.298 3.071 19.966 -P29 C24 C CR16 0 24.756 4.063 20.774 -P29 C25 C CSP 0 22.737 9.091 17.028 -P29 N26 N NSP 0 23.184 8.825 16.002 -P29 H02 H H 0 21.273 11.287 18.039 -P29 HN10 H H 0 20.372 10.308 22.371 -P29 H111 H H 0 20.121 8.123 23.912 -P29 H112 H H 0 19.694 9.589 24.333 -P29 H121 H H 0 21.950 10.088 24.838 -P29 H122 H H 0 22.358 8.618 24.454 -P29 HN14 H H 0 20.952 6.765 25.984 -P29 H15 H H 0 20.654 6.596 28.348 -P29 H17 H H 0 21.624 10.313 27.520 -P29 HN18 H H 0 23.087 5.530 22.094 -P29 H20 H H 0 22.193 4.806 18.918 -P29 H21 H H 0 23.117 3.143 17.577 -P29 H22 H H 0 25.063 2.053 18.232 -P29 H23 H H 0 26.088 2.632 20.235 -P29 H24 H H 0 25.176 4.294 21.586 +P29 N01 N01 N N20 0 21.141 10.662 19.925 +P29 C02 C02 C CR15 0 21.439 10.704 18.619 +P29 C03 C03 C CR5 0 22.021 9.534 18.235 +P29 C04 C04 C CR56 0 22.088 8.723 19.374 +P29 N05 N05 N NH0 0 21.545 9.431 20.401 +P29 N06 N06 N N20 0 22.568 7.471 19.552 +P29 C07 C07 C CR6 0 22.512 6.951 20.800 +P29 N08 N08 N N20 0 21.970 7.618 21.862 +P29 C09 C09 C CR6 0 21.475 8.851 21.674 +P29 N10 N10 N NH1 0 20.908 9.600 22.654 +P29 C11 C11 C CH2 0 20.630 9.180 24.028 +P29 C12 C12 C CH2 0 21.849 9.365 24.917 +P29 C13 C13 C CR5 0 21.630 8.849 26.301 +P29 N14 N14 N NH1 0 21.728 7.518 26.617 +P29 C15 C15 C CR15 0 21.472 7.386 27.932 +P29 N16 N16 N N20 0 21.215 8.541 28.487 +P29 C17 C17 C CR15 0 21.311 9.465 27.466 +P29 N18 N18 N NH1 0 22.990 5.688 21.089 +P29 C19 C19 C CR6 0 23.410 4.601 20.271 +P29 C20 C20 C CR16 0 23.148 4.486 18.905 +P29 C21 C21 C CR16 0 23.608 3.389 18.196 +P29 C22 C22 C CR16 0 24.347 2.414 18.817 +P29 C23 C23 C CR16 0 24.627 2.523 20.156 +P29 C24 C24 C CR16 0 24.171 3.607 20.887 +P29 C25 C25 C CSP 0 22.482 9.186 16.936 +P29 N26 N26 N NSP 0 22.851 8.905 15.892 +P29 H02 H02 H H 0 21.269 11.440 18.050 +P29 HN10 HN10 H H 0 20.681 10.419 22.462 +P29 H111 H111 H H 0 20.361 8.235 24.035 +P29 H112 H112 H H 0 19.886 9.710 24.388 +P29 H121 H121 H H 0 22.067 10.317 24.964 +P29 H122 H122 H H 0 22.607 8.895 24.519 +P29 HN14 HN14 H H 0 21.932 6.839 26.034 +P29 H15 H15 H H 0 21.481 6.553 28.390 +P29 H17 H17 H H 0 21.178 10.379 27.565 +P29 HN18 HN18 H H 0 23.026 5.543 21.966 +P29 H20 H20 H H 0 22.635 5.139 18.468 +P29 H21 H21 H H 0 23.415 3.317 17.276 +P29 H22 H22 H H 0 24.661 1.672 18.325 +P29 H23 H23 H H 0 25.134 1.854 20.585 +P29 H24 H24 H H 0 24.369 3.670 21.806 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +P29 N01 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|N<3>,2|N<2>} +P29 C02 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(H){1|C<3>,1|N<2>} +P29 C03 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)(CN){2|C<3>} +P29 C04 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]){1|H<1>,1|N<2>,2|N<3>} +P29 N05 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]N[6]N){1|C<2>,1|C<3>,1|H<1>} +P29 N06 N[6](C[5a,6]N[5a,6]C[5a])(C[6]N[6]N){1|C<2>,1|N<2>,2|C<3>} +P29 C07 C[6](N[6]C[5a,6])(N[6]C[6])(NC[6a]H){1|C<3>,2|N<3>} +P29 N08 N[6](C[6]N[5a,6]N)(C[6]N[6]N){1|C<3>,1|N<2>} +P29 C09 C[6](N[5a,6]C[5a,6]N[5a])(N[6]C[6])(NCH){1|N<2>,1|N<3>,2|C<3>} +P29 N10 N(C[6]N[5a,6]N[6])(CCHH)(H) +P29 C11 C(CC[5a]HH)(NC[6]H)(H)2 +P29 C12 C(C[5a]C[5a]N[5a])(CHHN)(H)2 +P29 C13 C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CCHH){1|H<1>} +P29 N14 N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|H<1>} +P29 C15 C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +P29 N16 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>} +P29 C17 C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){2|H<1>} +P29 N18 N(C[6a]C[6a]2)(C[6]N[6]2)(H) +P29 C19 C[6a](C[6a]C[6a]H)2(NC[6]H){1|C<3>,2|H<1>} +P29 C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +P29 C21 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +P29 C22 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +P29 C23 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +P29 C24 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +P29 C25 C(C[5a]C[5a,6]C[5a])(N) +P29 N26 N(CC[5a]) +P29 H02 H(C[5a]C[5a]N[5a]) +P29 HN10 H(NC[6]C) +P29 H111 H(CCHN) +P29 H112 H(CCHN) +P29 H121 H(CC[5a]CH) +P29 H122 H(CC[5a]CH) +P29 HN14 H(N[5a]C[5a]2) +P29 H15 H(C[5a]N[5a]2) +P29 H17 H(C[5a]C[5a]N[5a]) +P29 HN18 H(NC[6a]C[6]) +P29 H20 H(C[6a]C[6a]2) +P29 H21 H(C[6a]C[6a]2) +P29 H22 H(C[6a]C[6a]2) +P29 H23 H(C[6a]C[6a]2) +P29 H24 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -P29 N01 C02 DOUBLE y 1.315 0.0104 1.315 0.0104 -P29 N01 N05 SINGLE y 1.366 0.0181 1.366 0.0181 -P29 C02 C03 SINGLE y 1.371 0.0200 1.371 0.0200 -P29 C03 C25 SINGLE n 1.420 0.0100 1.420 0.0100 -P29 C03 C04 DOUBLE y 1.399 0.0200 1.399 0.0200 -P29 C04 N06 SINGLE y 1.345 0.0116 1.345 0.0116 -P29 C04 N05 SINGLE y 1.372 0.0113 1.372 0.0113 -P29 N05 C09 SINGLE y 1.379 0.0122 1.379 0.0122 -P29 N06 C07 DOUBLE y 1.352 0.0140 1.352 0.0140 -P29 C07 N18 SINGLE n 1.378 0.0190 1.378 0.0190 -P29 C07 N08 SINGLE y 1.353 0.0127 1.353 0.0127 -P29 N08 C09 DOUBLE y 1.337 0.0162 1.337 0.0162 -P29 C09 N10 SINGLE n 1.328 0.0200 1.328 0.0200 -P29 N10 C11 SINGLE n 1.457 0.0100 1.457 0.0100 -P29 C11 C12 SINGLE n 1.518 0.0160 1.518 0.0160 -P29 C12 C13 SINGLE n 1.493 0.0100 1.493 0.0100 -P29 C13 N14 SINGLE y 1.373 0.0100 1.373 0.0100 -P29 C13 C17 DOUBLE y 1.361 0.0117 1.361 0.0117 -P29 N14 C15 SINGLE y 1.337 0.0144 1.337 0.0144 -P29 C15 N16 DOUBLE y 1.313 0.0100 1.313 0.0100 -P29 N16 C17 SINGLE y 1.377 0.0100 1.377 0.0100 -P29 N18 C19 SINGLE n 1.424 0.0108 1.424 0.0108 -P29 C19 C20 DOUBLE y 1.383 0.0100 1.383 0.0100 -P29 C19 C24 SINGLE y 1.383 0.0100 1.383 0.0100 -P29 C20 C21 SINGLE y 1.385 0.0100 1.385 0.0100 -P29 C21 C22 DOUBLE y 1.376 0.0124 1.376 0.0124 -P29 C22 C23 SINGLE y 1.376 0.0112 1.376 0.0112 -P29 C23 C24 DOUBLE y 1.385 0.0100 1.385 0.0100 -P29 C25 N26 TRIPLE n 1.149 0.0200 1.149 0.0200 -P29 C02 H02 SINGLE n 1.082 0.0130 0.943 0.0179 -P29 N10 HN10 SINGLE n 1.016 0.0100 0.861 0.0200 -P29 C11 H111 SINGLE n 1.089 0.0100 0.980 0.0157 -P29 C11 H112 SINGLE n 1.089 0.0100 0.980 0.0157 -P29 C12 H121 SINGLE n 1.089 0.0100 0.973 0.0144 -P29 C12 H122 SINGLE n 1.089 0.0100 0.973 0.0144 -P29 N14 HN14 SINGLE n 1.016 0.0100 0.887 0.0200 -P29 C15 H15 SINGLE n 1.082 0.0130 0.937 0.0200 -P29 C17 H17 SINGLE n 1.082 0.0130 0.942 0.0176 -P29 N18 HN18 SINGLE n 1.016 0.0100 0.870 0.0200 -P29 C20 H20 SINGLE n 1.082 0.0130 0.943 0.0178 -P29 C21 H21 SINGLE n 1.082 0.0130 0.943 0.0172 -P29 C22 H22 SINGLE n 1.082 0.0130 0.944 0.0161 -P29 C23 H23 SINGLE n 1.082 0.0130 0.943 0.0172 -P29 C24 H24 SINGLE n 1.082 0.0130 0.943 0.0178 +P29 N01 C02 DOUBLE y 1.336 0.0200 1.336 0.0200 +P29 N01 N05 SINGLE y 1.380 0.0124 1.380 0.0124 +P29 C02 C03 SINGLE y 1.361 0.0187 1.361 0.0187 +P29 C03 C25 SINGLE n 1.421 0.0100 1.421 0.0100 +P29 C03 C04 DOUBLE y 1.403 0.0200 1.403 0.0200 +P29 C04 N06 SINGLE n 1.350 0.0100 1.350 0.0100 +P29 C04 N05 SINGLE y 1.361 0.0194 1.361 0.0194 +P29 N05 C09 SINGLE n 1.395 0.0136 1.395 0.0136 +P29 N06 C07 DOUBLE n 1.335 0.0196 1.335 0.0196 +P29 C07 N18 SINGLE n 1.370 0.0124 1.370 0.0124 +P29 C07 N08 SINGLE n 1.351 0.0182 1.351 0.0182 +P29 N08 C09 DOUBLE n 1.334 0.0130 1.334 0.0130 +P29 C09 N10 SINGLE n 1.338 0.0200 1.338 0.0200 +P29 N10 C11 SINGLE n 1.460 0.0123 1.460 0.0123 +P29 C11 C12 SINGLE n 1.520 0.0151 1.520 0.0151 +P29 C12 C13 SINGLE n 1.493 0.0100 1.493 0.0100 +P29 C13 N14 SINGLE y 1.371 0.0100 1.371 0.0100 +P29 C13 C17 DOUBLE y 1.356 0.0100 1.356 0.0100 +P29 N14 C15 SINGLE y 1.346 0.0100 1.346 0.0100 +P29 C15 N16 DOUBLE y 1.308 0.0100 1.308 0.0100 +P29 N16 C17 SINGLE y 1.380 0.0100 1.380 0.0100 +P29 N18 C19 SINGLE n 1.412 0.0116 1.412 0.0116 +P29 C19 C20 DOUBLE y 1.386 0.0148 1.386 0.0148 +P29 C19 C24 SINGLE y 1.386 0.0148 1.386 0.0148 +P29 C20 C21 SINGLE y 1.385 0.0100 1.385 0.0100 +P29 C21 C22 DOUBLE y 1.376 0.0151 1.376 0.0151 +P29 C22 C23 SINGLE y 1.376 0.0128 1.376 0.0128 +P29 C23 C24 DOUBLE y 1.385 0.0100 1.385 0.0100 +P29 C25 N26 TRIPLE n 1.143 0.0100 1.143 0.0100 +P29 C02 H02 SINGLE n 1.085 0.0150 0.946 0.0200 +P29 N10 HN10 SINGLE n 1.013 0.0120 0.870 0.0200 +P29 C11 H111 SINGLE n 1.092 0.0100 0.982 0.0113 +P29 C11 H112 SINGLE n 1.092 0.0100 0.982 0.0113 +P29 C12 H121 SINGLE n 1.092 0.0100 0.977 0.0200 +P29 C12 H122 SINGLE n 1.092 0.0100 0.977 0.0200 +P29 N14 HN14 SINGLE n 1.013 0.0120 0.919 0.0200 +P29 C15 H15 SINGLE n 1.085 0.0150 0.950 0.0200 +P29 C17 H17 SINGLE n 1.085 0.0150 0.929 0.0143 +P29 N18 HN18 SINGLE n 1.013 0.0120 0.886 0.0200 +P29 C20 H20 SINGLE n 1.085 0.0150 0.942 0.0189 +P29 C21 H21 SINGLE n 1.085 0.0150 0.943 0.0182 +P29 C22 H22 SINGLE n 1.085 0.0150 0.944 0.0170 +P29 C23 H23 SINGLE n 1.085 0.0150 0.943 0.0182 +P29 C24 H24 SINGLE n 1.085 0.0150 0.942 0.0189 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -123,77 +170,78 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -P29 C02 N01 N05 104.585 1.50 -P29 N01 C02 C03 110.501 1.50 -P29 N01 C02 H02 123.743 1.55 -P29 C03 C02 H02 125.756 2.15 -P29 C02 C03 C25 127.628 1.90 -P29 C02 C03 C04 105.990 1.50 -P29 C25 C03 C04 126.382 2.25 -P29 C03 C04 N06 127.237 1.50 -P29 C03 C04 N05 109.176 1.50 -P29 N06 C04 N05 123.587 1.50 -P29 N01 N05 C04 111.210 1.50 -P29 N01 N05 C09 109.471 3.00 -P29 C04 N05 C09 109.471 3.00 -P29 C04 N06 C07 112.140 1.50 -P29 N06 C07 N18 117.661 1.93 -P29 N06 C07 N08 124.679 1.66 -P29 N18 C07 N08 117.661 1.93 -P29 C07 N08 C09 115.679 1.50 -P29 N05 C09 N08 119.992 3.00 -P29 N05 C09 N10 120.000 3.00 -P29 N08 C09 N10 120.025 1.50 -P29 C09 N10 C11 122.383 2.31 -P29 C09 N10 HN10 118.895 2.09 -P29 C11 N10 HN10 118.722 1.91 -P29 N10 C11 C12 111.870 1.57 -P29 N10 C11 H111 109.052 1.50 -P29 N10 C11 H112 109.052 1.50 -P29 C12 C11 H111 109.046 1.50 -P29 C12 C11 H112 109.046 1.50 -P29 H111 C11 H112 107.873 1.50 -P29 C11 C12 C13 113.075 2.06 -P29 C11 C12 H121 108.920 1.50 -P29 C11 C12 H122 108.920 1.50 -P29 C13 C12 H121 108.808 1.50 -P29 C13 C12 H122 108.808 1.50 -P29 H121 C12 H122 107.853 1.50 -P29 C12 C13 N14 122.612 1.50 -P29 C12 C13 C17 131.674 1.50 -P29 N14 C13 C17 105.714 1.50 -P29 C13 N14 C15 107.986 2.04 -P29 C13 N14 HN14 125.794 1.79 -P29 C15 N14 HN14 126.220 2.69 -P29 N14 C15 N16 111.173 1.50 -P29 N14 C15 H15 124.161 1.50 -P29 N16 C15 H15 124.666 1.50 -P29 C15 N16 C17 105.455 1.50 -P29 C13 C17 N16 109.672 1.50 -P29 C13 C17 H17 125.673 1.50 -P29 N16 C17 H17 124.655 2.11 -P29 C07 N18 C19 125.874 3.00 -P29 C07 N18 HN18 117.633 1.90 -P29 C19 N18 HN18 116.493 1.50 -P29 N18 C19 C20 120.344 3.00 -P29 N18 C19 C24 120.344 3.00 -P29 C20 C19 C24 119.312 1.50 -P29 C19 C20 C21 119.616 1.50 -P29 C19 C20 H20 120.086 1.50 -P29 C21 C20 H20 120.298 1.50 -P29 C20 C21 C22 120.688 1.50 -P29 C20 C21 H21 119.515 1.50 -P29 C22 C21 H21 119.797 1.50 -P29 C21 C22 C23 120.080 1.50 -P29 C21 C22 H22 119.960 1.50 -P29 C23 C22 H22 119.960 1.50 -P29 C22 C23 C24 120.688 1.50 -P29 C22 C23 H23 119.797 1.50 -P29 C24 C23 H23 119.515 1.50 -P29 C19 C24 C23 119.616 1.50 -P29 C19 C24 H24 120.086 1.50 -P29 C23 C24 H24 120.298 1.50 -P29 C03 C25 N26 178.257 1.50 +P29 C02 N01 N05 106.359 3.00 +P29 N01 C02 C03 109.593 3.00 +P29 N01 C02 H02 124.881 1.50 +P29 C03 C02 H02 125.526 3.00 +P29 C02 C03 C25 127.013 3.00 +P29 C02 C03 C04 107.494 3.00 +P29 C25 C03 C04 125.493 3.00 +P29 C03 C04 N06 131.284 3.00 +P29 C03 C04 N05 107.633 1.50 +P29 N06 C04 N05 121.083 3.00 +P29 N01 N05 C04 108.921 2.28 +P29 N01 N05 C09 130.427 3.00 +P29 C04 N05 C09 120.652 3.00 +P29 C04 N06 C07 115.745 1.50 +P29 N06 C07 N18 118.046 3.00 +P29 N06 C07 N08 124.822 3.00 +P29 N18 C07 N08 117.133 3.00 +P29 C07 N08 C09 117.861 1.77 +P29 N05 C09 N08 119.838 3.00 +P29 N05 C09 N10 117.781 3.00 +P29 N08 C09 N10 122.381 2.95 +P29 C09 N10 C11 122.756 3.00 +P29 C09 N10 HN10 119.241 3.00 +P29 C11 N10 HN10 118.003 3.00 +P29 N10 C11 C12 110.504 1.50 +P29 N10 C11 H111 109.392 1.50 +P29 N10 C11 H112 109.392 1.50 +P29 C12 C11 H111 108.978 3.00 +P29 C12 C11 H112 108.978 3.00 +P29 H111 C11 H112 108.003 1.50 +P29 C11 C12 C13 112.908 3.00 +P29 C11 C12 H121 108.873 1.50 +P29 C11 C12 H122 108.873 1.50 +P29 C13 C12 H121 108.867 1.50 +P29 C13 C12 H122 108.867 1.50 +P29 H121 C12 H122 108.071 2.69 +P29 C12 C13 N14 122.810 2.29 +P29 C12 C13 C17 132.429 1.50 +P29 N14 C13 C17 104.761 1.50 +P29 C13 N14 C15 107.807 1.50 +P29 C13 N14 HN14 125.975 1.99 +P29 C15 N14 HN14 126.218 3.00 +P29 N14 C15 N16 111.530 1.50 +P29 N14 C15 H15 123.708 1.50 +P29 N16 C15 H15 124.763 3.00 +P29 C15 N16 C17 105.756 3.00 +P29 C13 C17 N16 110.147 1.50 +P29 C13 C17 H17 124.943 1.50 +P29 N16 C17 H17 124.910 3.00 +P29 C07 N18 C19 129.768 1.50 +P29 C07 N18 HN18 113.873 3.00 +P29 C19 N18 HN18 116.359 3.00 +P29 N18 C19 C20 120.391 3.00 +P29 N18 C19 C24 120.391 3.00 +P29 C20 C19 C24 119.218 1.50 +P29 C19 C20 C21 119.692 1.50 +P29 C19 C20 H20 120.047 1.50 +P29 C21 C20 H20 120.262 1.50 +P29 C20 C21 C22 120.667 1.50 +P29 C20 C21 H21 119.515 1.50 +P29 C22 C21 H21 119.818 1.50 +P29 C21 C22 C23 120.065 1.50 +P29 C21 C22 H22 119.968 1.50 +P29 C23 C22 H22 119.968 1.50 +P29 C22 C23 C24 120.667 1.50 +P29 C22 C23 H23 119.818 1.50 +P29 C24 C23 H23 119.515 1.50 +P29 C19 C24 C23 119.692 1.50 +P29 C19 C24 H24 120.047 1.50 +P29 C23 C24 H24 120.262 1.50 +P29 C03 C25 N26 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -204,100 +252,134 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -P29 const_sp2_sp2_1 C03 C02 N01 N05 0.000 5.0 2 -P29 const_47 C02 N01 N05 C04 0.000 10.0 2 -P29 sp3_sp3_1 N10 C11 C12 C13 180.000 10.0 3 -P29 sp2_sp3_8 N14 C13 C12 C11 -90.000 10.0 6 -P29 const_17 C12 C13 N14 C15 180.000 10.0 2 -P29 const_51 C12 C13 C17 N16 180.000 10.0 2 -P29 const_19 N16 C15 N14 C13 0.000 10.0 2 -P29 const_23 N14 C15 N16 C17 0.000 10.0 2 -P29 const_25 C13 C17 N16 C15 0.000 10.0 2 -P29 sp2_sp2_21 C20 C19 N18 C07 180.000 5.0 2 -P29 const_29 N18 C19 C20 C21 180.000 10.0 2 -P29 const_55 N18 C19 C24 C23 180.000 10.0 2 -P29 const_31 C19 C20 C21 C22 0.000 10.0 2 -P29 const_sp2_sp2_4 N01 C02 C03 C25 180.000 5.0 2 -P29 const_35 C20 C21 C22 C23 0.000 10.0 2 -P29 const_39 C21 C22 C23 C24 0.000 10.0 2 -P29 const_43 C22 C23 C24 C19 0.000 10.0 2 -P29 other_tor_1 N26 C25 C03 C02 90.000 10.0 1 -P29 const_10 C25 C03 C04 N06 0.000 10.0 2 -P29 const_11 C03 C04 N05 N01 0.000 10.0 2 -P29 sp2_sp2_2 C03 C04 N06 C07 180.000 5.0 2 -P29 sp2_sp2_12 N10 C09 N05 N01 0.000 5.0 2 -P29 sp2_sp2_4 N18 C07 N06 C04 180.000 5.0 2 -P29 sp2_sp2_13 N06 C07 N18 C19 180.000 5.0 2 -P29 sp2_sp2_6 N18 C07 N08 C09 180.000 5.0 2 -P29 sp2_sp2_8 N10 C09 N08 C07 180.000 5.0 2 -P29 sp2_sp2_17 N05 C09 N10 C11 180.000 5.0 2 -P29 sp2_sp3_2 C09 N10 C11 C12 120.000 10.0 6 +P29 const_0 C03 C02 N01 N05 0.000 0.0 1 +P29 const_1 C02 N01 N05 C04 0.000 0.0 1 +P29 sp3_sp3_1 N10 C11 C12 C13 180.000 10.0 3 +P29 sp2_sp3_1 N14 C13 C12 C11 -90.000 20.0 6 +P29 const_2 C12 C13 N14 C15 180.000 0.0 1 +P29 const_3 C12 C13 C17 N16 180.000 0.0 1 +P29 const_4 N16 C15 N14 C13 0.000 0.0 1 +P29 const_5 N14 C15 N16 C17 0.000 0.0 1 +P29 const_6 C13 C17 N16 C15 0.000 0.0 1 +P29 sp2_sp2_1 C20 C19 N18 C07 180.000 5.0 2 +P29 const_7 N18 C19 C20 C21 180.000 0.0 1 +P29 const_8 N18 C19 C24 C23 180.000 0.0 1 +P29 const_9 C19 C20 C21 C22 0.000 0.0 1 +P29 const_10 N01 C02 C03 C25 180.000 0.0 1 +P29 const_11 C20 C21 C22 C23 0.000 0.0 1 +P29 const_12 C21 C22 C23 C24 0.000 0.0 1 +P29 const_13 C22 C23 C24 C19 0.000 0.0 1 +P29 const_14 C25 C03 C04 N06 0.000 0.0 1 +P29 const_15 C03 C04 N05 N01 0.000 0.0 1 +P29 sp2_sp2_2 C03 C04 N06 C07 180.000 5.0 1 +P29 sp2_sp2_3 N10 C09 N05 N01 0.000 5.0 1 +P29 sp2_sp2_4 N18 C07 N06 C04 180.000 5.0 1 +P29 sp2_sp2_5 N06 C07 N18 C19 180.000 5.0 2 +P29 sp2_sp2_6 N18 C07 N08 C09 180.000 5.0 1 +P29 sp2_sp2_7 N10 C09 N08 C07 180.000 5.0 1 +P29 sp2_sp2_8 N05 C09 N10 C11 180.000 5.0 2 +P29 sp2_sp3_2 C09 N10 C11 C12 120.000 20.0 6 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -P29 plan-1 C02 0.020 -P29 plan-1 C03 0.020 -P29 plan-1 C04 0.020 -P29 plan-1 C07 0.020 -P29 plan-1 C09 0.020 -P29 plan-1 C25 0.020 -P29 plan-1 H02 0.020 -P29 plan-1 N01 0.020 -P29 plan-1 N05 0.020 -P29 plan-1 N06 0.020 -P29 plan-1 N08 0.020 -P29 plan-1 N10 0.020 -P29 plan-1 N18 0.020 -P29 plan-2 C12 0.020 -P29 plan-2 C13 0.020 -P29 plan-2 C15 0.020 -P29 plan-2 C17 0.020 -P29 plan-2 H15 0.020 -P29 plan-2 H17 0.020 -P29 plan-2 HN14 0.020 -P29 plan-2 N14 0.020 -P29 plan-2 N16 0.020 -P29 plan-3 C19 0.020 -P29 plan-3 C20 0.020 -P29 plan-3 C21 0.020 -P29 plan-3 C22 0.020 -P29 plan-3 C23 0.020 -P29 plan-3 C24 0.020 -P29 plan-3 H20 0.020 -P29 plan-3 H21 0.020 -P29 plan-3 H22 0.020 -P29 plan-3 H23 0.020 -P29 plan-3 H24 0.020 -P29 plan-3 N18 0.020 -P29 plan-4 C09 0.020 -P29 plan-4 C11 0.020 -P29 plan-4 HN10 0.020 -P29 plan-4 N10 0.020 -P29 plan-5 C07 0.020 -P29 plan-5 C19 0.020 -P29 plan-5 HN18 0.020 -P29 plan-5 N18 0.020 +P29 plan-1 C02 0.020 +P29 plan-1 C03 0.020 +P29 plan-1 C04 0.020 +P29 plan-1 C09 0.020 +P29 plan-1 C25 0.020 +P29 plan-1 H02 0.020 +P29 plan-1 N01 0.020 +P29 plan-1 N05 0.020 +P29 plan-1 N06 0.020 +P29 plan-2 C12 0.020 +P29 plan-2 C13 0.020 +P29 plan-2 C15 0.020 +P29 plan-2 C17 0.020 +P29 plan-2 H15 0.020 +P29 plan-2 H17 0.020 +P29 plan-2 HN14 0.020 +P29 plan-2 N14 0.020 +P29 plan-2 N16 0.020 +P29 plan-3 C19 0.020 +P29 plan-3 C20 0.020 +P29 plan-3 C21 0.020 +P29 plan-3 C22 0.020 +P29 plan-3 C23 0.020 +P29 plan-3 C24 0.020 +P29 plan-3 H20 0.020 +P29 plan-3 H21 0.020 +P29 plan-3 H22 0.020 +P29 plan-3 H23 0.020 +P29 plan-3 H24 0.020 +P29 plan-3 N18 0.020 +P29 plan-4 C07 0.020 +P29 plan-4 N06 0.020 +P29 plan-4 N08 0.020 +P29 plan-4 N18 0.020 +P29 plan-5 C09 0.020 +P29 plan-5 N05 0.020 +P29 plan-5 N08 0.020 +P29 plan-5 N10 0.020 +P29 plan-6 C09 0.020 +P29 plan-6 C11 0.020 +P29 plan-6 HN10 0.020 +P29 plan-6 N10 0.020 +P29 plan-7 C07 0.020 +P29 plan-7 C19 0.020 +P29 plan-7 HN18 0.020 +P29 plan-7 N18 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +P29 ring-1 N01 YES +P29 ring-1 C02 YES +P29 ring-1 C03 YES +P29 ring-1 C04 YES +P29 ring-1 N05 YES +P29 ring-2 C13 YES +P29 ring-2 N14 YES +P29 ring-2 C15 YES +P29 ring-2 N16 YES +P29 ring-2 C17 YES +P29 ring-3 C19 YES +P29 ring-3 C20 YES +P29 ring-3 C21 YES +P29 ring-3 C22 YES +P29 ring-3 C23 YES +P29 ring-3 C24 YES +P29 ring-4 C04 NO +P29 ring-4 N05 NO +P29 ring-4 N06 NO +P29 ring-4 C07 NO +P29 ring-4 N08 NO +P29 ring-4 C09 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -P29 SMILES ACDLabs 10.04 N#Cc4cnn1c4nc(nc1NCCc2cncn2)Nc3ccccc3 -P29 SMILES_CANONICAL CACTVS 3.341 N#Cc1cnn2c(NCCc3[nH]cnc3)nc(Nc4ccccc4)nc12 -P29 SMILES CACTVS 3.341 N#Cc1cnn2c(NCCc3[nH]cnc3)nc(Nc4ccccc4)nc12 -P29 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)Nc2nc3c(cnn3c(n2)NCCc4cnc[nH]4)C#N -P29 SMILES "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)Nc2nc3c(cnn3c(n2)NCCc4cnc[nH]4)C#N -P29 InChI InChI 1.03 InChI=1S/C17H15N9/c18-8-12-9-22-26-15(12)24-16(23-13-4-2-1-3-5-13)25-17(26)20-7-6-14-10-19-11-21-14/h1-5,9-11H,6-7H2,(H,19,21)(H2,20,23,24,25) -P29 InChIKey InChI 1.03 IWUUKHQIKFHWIW-UHFFFAOYSA-N +P29 SMILES ACDLabs 10.04 "N#Cc4cnn1c4nc(nc1NCCc2cncn2)Nc3ccccc3" +P29 SMILES_CANONICAL CACTVS 3.341 "N#Cc1cnn2c(NCCc3[nH]cnc3)nc(Nc4ccccc4)nc12" +P29 SMILES CACTVS 3.341 "N#Cc1cnn2c(NCCc3[nH]cnc3)nc(Nc4ccccc4)nc12" +P29 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Nc2nc3c(cnn3c(n2)NCCc4cnc[nH]4)C#N" +P29 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Nc2nc3c(cnn3c(n2)NCCc4cnc[nH]4)C#N" +P29 InChI InChI 1.03 "InChI=1S/C17H15N9/c18-8-12-9-22-26-15(12)24-16(23-13-4-2-1-3-5-13)25-17(26)20-7-6-14-10-19-11-21-14/h1-5,9-11H,6-7H2,(H,19,21)(H2,20,23,24,25)" +P29 InChIKey InChI 1.03 IWUUKHQIKFHWIW-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -P29 acedrg 243 "dictionary generator" -P29 acedrg_database 11 "data source" -P29 rdkit 2017.03.2 "Chemoinformatics tool" -P29 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +P29 acedrg 326 "dictionary generator" +P29 acedrg_database 12 "data source" +P29 rdkit 2023.03.3 "Chemoinformatics tool" +P29 servalcat 0.4.120 'optimization tool' diff --git a/p/P2O.cif b/p/P2O.cif index 904633507..a89f81721 100644 --- a/p/P2O.cif +++ b/p/P2O.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,61 +7,84 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -P2O P2O 3-PROP-2-YN-1-YL-1,3-OXAZOLIDIN-2-ONE NON-POLYMER 16 9 . -# +P2O P2O "3-PROP-2-YN-1-YL-1,3-OXAZOLIDIN-2-ONE" NON-POLYMER 16 9 . + data_comp_P2O -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -P2O C13 C CH2 0 15.303 21.639 40.611 -P2O C9 C CH2 0 16.716 24.561 42.412 -P2O C11 C CR5 0 14.639 23.719 41.307 -P2O C8 C CSP 0 16.819 24.193 43.827 -P2O C7 C CSP 0 16.921 23.858 44.950 -P2O C14 C CH2 0 16.462 22.261 41.369 -P2O O11 O O 0 13.918 24.680 41.447 -P2O N10 N NR5 0 15.922 23.570 41.711 -P2O O12 O O2 0 14.223 22.590 40.683 -P2O H131 H H 0 15.547 21.478 39.683 -P2O H132 H H 0 15.037 20.797 41.020 -P2O H91 H H 0 17.609 24.604 42.009 -P2O H92 H H 0 16.297 25.444 42.322 -P2O H7 H H 0 17.004 23.575 45.854 -P2O H141 H H 0 16.684 21.749 42.171 -P2O H142 H H 0 17.258 22.341 40.808 +P2O C13 C13 C CH2 0 15.281 21.605 40.580 +P2O C9 C9 C CH2 0 16.980 24.397 42.378 +P2O C11 C11 C CR5 0 14.717 23.504 41.745 +P2O C8 C8 C CSP 0 16.921 24.324 43.837 +P2O C7 C7 C CSP 0 16.872 24.267 45.012 +P2O C14 C14 C CH2 0 16.569 22.241 41.052 +P2O O11 O11 O O 0 13.995 24.355 42.246 +P2O N10 N10 N NH0 0 16.078 23.430 41.753 +P2O O12 O12 O O 0 14.214 22.443 41.069 +P2O H131 H131 H H 0 15.191 20.703 40.938 +P2O H132 H132 H H 0 15.255 21.562 39.606 +P2O H91 H91 H H 0 17.904 24.250 42.080 +P2O H92 H92 H H 0 16.703 25.290 42.085 +P2O H7 H7 H H 0 16.832 24.222 45.963 +P2O H141 H141 H H 0 17.148 22.487 40.297 +P2O H142 H142 H H 0 17.062 21.648 41.660 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +P2O C13 C[5](C[5]N[5]HH)(O[5]C[5])(H)2{1|C<4>,1|O<1>} +P2O C9 C(N[5]C[5]2)(CC)(H)2 +P2O C11 C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>} +P2O C8 C(CN[5]HH)(CH) +P2O C7 C(CC)(H) +P2O C14 C[5](C[5]O[5]HH)(N[5]C[5]C)(H)2{1|O<1>} +P2O O11 O(C[5]N[5]O[5]) +P2O N10 N[5](C[5]C[5]HH)(C[5]O[5]O)(CCHH){2|H<1>} +P2O O12 O[5](C[5]C[5]HH)(C[5]N[5]O){1|C<4>,2|H<1>} +P2O H131 H(C[5]C[5]O[5]H) +P2O H132 H(C[5]C[5]O[5]H) +P2O H91 H(CN[5]CH) +P2O H92 H(CN[5]CH) +P2O H7 H(CC) +P2O H141 H(C[5]C[5]N[5]H) +P2O H142 H(C[5]C[5]N[5]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -P2O C13 C14 SINGLE n 1.517 0.0200 1.517 0.0200 -P2O C13 O12 SINGLE n 1.440 0.0109 1.440 0.0109 -P2O C9 C8 SINGLE n 1.466 0.0100 1.466 0.0100 -P2O C9 N10 SINGLE n 1.448 0.0143 1.448 0.0143 -P2O C11 O11 DOUBLE n 1.210 0.0100 1.210 0.0100 -P2O C11 N10 SINGLE n 1.351 0.0200 1.351 0.0200 -P2O C11 O12 SINGLE n 1.355 0.0100 1.355 0.0100 -P2O C8 C7 TRIPLE n 1.176 0.0123 1.176 0.0123 -P2O C14 N10 SINGLE n 1.457 0.0153 1.457 0.0153 -P2O C13 H131 SINGLE n 1.089 0.0100 0.973 0.0100 -P2O C13 H132 SINGLE n 1.089 0.0100 0.973 0.0100 -P2O C9 H91 SINGLE n 1.089 0.0100 0.981 0.0131 -P2O C9 H92 SINGLE n 1.089 0.0100 0.981 0.0131 -P2O C7 H7 SINGLE n 1.048 0.0100 0.950 0.0200 -P2O C14 H141 SINGLE n 1.089 0.0100 0.977 0.0101 -P2O C14 H142 SINGLE n 1.089 0.0100 0.977 0.0101 +P2O C13 C14 SINGLE n 1.511 0.0100 1.511 0.0100 +P2O C13 O12 SINGLE n 1.442 0.0104 1.442 0.0104 +P2O C9 C8 SINGLE n 1.462 0.0200 1.462 0.0200 +P2O C9 N10 SINGLE n 1.459 0.0100 1.459 0.0100 +P2O C11 O11 DOUBLE n 1.222 0.0114 1.222 0.0114 +P2O C11 N10 SINGLE n 1.358 0.0200 1.358 0.0200 +P2O C11 O12 SINGLE n 1.355 0.0100 1.355 0.0100 +P2O C8 C7 TRIPLE n 1.177 0.0121 1.177 0.0121 +P2O C14 N10 SINGLE n 1.463 0.0162 1.463 0.0162 +P2O C13 H131 SINGLE n 1.092 0.0100 0.975 0.0177 +P2O C13 H132 SINGLE n 1.092 0.0100 0.975 0.0177 +P2O C9 H91 SINGLE n 1.092 0.0100 0.980 0.0200 +P2O C9 H92 SINGLE n 1.092 0.0100 0.980 0.0200 +P2O C7 H7 SINGLE n 1.044 0.0220 0.953 0.0200 +P2O C14 H141 SINGLE n 1.092 0.0100 0.982 0.0166 +P2O C14 H142 SINGLE n 1.092 0.0100 0.982 0.0166 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -70,33 +92,34 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -P2O C14 C13 O12 105.564 1.50 -P2O C14 C13 H131 110.697 1.50 -P2O C14 C13 H132 110.697 1.50 -P2O O12 C13 H131 110.263 1.50 -P2O O12 C13 H132 110.263 1.50 -P2O H131 C13 H132 109.077 1.50 -P2O C8 C9 N10 109.471 3.00 -P2O C8 C9 H91 110.044 1.50 -P2O C8 C9 H92 110.044 1.50 -P2O N10 C9 H91 109.224 1.50 -P2O N10 C9 H92 109.224 1.50 -P2O H91 C9 H92 108.188 1.50 -P2O O11 C11 N10 127.950 1.50 -P2O O11 C11 O12 122.312 1.50 -P2O N10 C11 O12 109.738 1.50 -P2O C9 C8 C7 178.255 1.50 -P2O C8 C7 H7 179.421 1.53 -P2O C13 C14 N10 101.251 1.50 -P2O C13 C14 H141 111.712 1.50 -P2O C13 C14 H142 111.712 1.50 -P2O N10 C14 H141 111.350 1.50 -P2O N10 C14 H142 111.350 1.50 -P2O H141 C14 H142 109.311 1.50 -P2O C9 N10 C11 125.382 2.04 -P2O C9 N10 C14 122.179 1.87 -P2O C11 N10 C14 112.439 1.50 -P2O C13 O12 C11 109.809 1.50 +P2O C14 C13 O12 105.514 1.50 +P2O C14 C13 H131 110.784 1.50 +P2O C14 C13 H132 110.784 1.50 +P2O O12 C13 H131 110.217 1.50 +P2O O12 C13 H132 110.217 1.50 +P2O H131 C13 H132 109.071 2.29 +P2O C8 C9 N10 111.798 2.72 +P2O C8 C9 H91 109.485 1.50 +P2O C8 C9 H92 109.485 1.50 +P2O N10 C9 H91 107.800 3.00 +P2O N10 C9 H92 107.800 3.00 +P2O H91 C9 H92 108.190 1.50 +P2O O11 C11 N10 128.175 1.50 +P2O O11 C11 O12 122.360 1.50 +P2O N10 C11 O12 109.464 1.50 +P2O C9 C8 C7 180.000 3.00 +P2O C8 C7 H7 180.000 3.00 +P2O C13 C14 N10 101.212 1.50 +P2O C13 C14 H141 111.601 1.50 +P2O C13 C14 H142 111.601 1.50 +P2O N10 C14 H141 111.270 1.50 +P2O N10 C14 H142 111.270 1.50 +P2O H141 C14 H142 109.421 1.50 +P2O C9 N10 C11 125.393 3.00 +P2O C9 N10 C14 121.958 3.00 +P2O C11 N10 C14 112.649 1.50 +P2O C13 O12 C11 109.832 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -107,46 +130,58 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -P2O sp3_sp3_1 O12 C13 C14 N10 60.000 10.0 3 -P2O sp3_sp3_10 C14 C13 O12 C11 60.000 10.0 3 -P2O sp3_sp3_13 C7 C8 C9 N10 180.000 10.0 3 -P2O sp2_sp3_8 C11 N10 C9 C8 -90.000 10.0 6 -P2O sp2_sp2_4 O11 C11 N10 C9 0.000 5.0 2 -P2O sp2_sp2_6 O11 C11 O12 C13 180.000 5.0 2 -P2O other_tor_1 H7 C7 C8 C9 180.000 10.0 1 -P2O sp2_sp3_4 C9 N10 C14 C13 180.000 10.0 6 +P2O sp3_sp3_1 O12 C13 C14 N10 60.000 10.0 3 +P2O sp2_sp3_1 C14 C13 O12 C11 60.000 20.0 3 +P2O sp2_sp3_2 C11 N10 C9 C8 -90.000 20.0 6 +P2O sp2_sp2_1 O11 C11 N10 C9 0.000 5.0 1 +P2O sp2_sp2_2 O11 C11 O12 C13 180.000 5.0 1 +P2O sp2_sp3_3 C9 N10 C14 C13 180.000 20.0 6 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -P2O plan-1 C11 0.020 -P2O plan-1 N10 0.020 -P2O plan-1 O11 0.020 -P2O plan-1 O12 0.020 -P2O plan-2 C11 0.020 -P2O plan-2 C14 0.020 -P2O plan-2 C9 0.020 -P2O plan-2 N10 0.020 +P2O plan-1 C11 0.020 +P2O plan-1 N10 0.020 +P2O plan-1 O11 0.020 +P2O plan-1 O12 0.020 +P2O plan-2 C11 0.020 +P2O plan-2 C14 0.020 +P2O plan-2 C9 0.020 +P2O plan-2 N10 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +P2O ring-1 C13 NO +P2O ring-1 C11 NO +P2O ring-1 C14 NO +P2O ring-1 N10 NO +P2O ring-1 O12 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -P2O SMILES ACDLabs 10.04 O=C1OCCN1CC#C -P2O SMILES_CANONICAL CACTVS 3.341 O=C1OCCN1CC#C -P2O SMILES CACTVS 3.341 O=C1OCCN1CC#C -P2O SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C#CCN1CCOC1=O -P2O SMILES "OpenEye OEToolkits" 1.5.0 C#CCN1CCOC1=O -P2O InChI InChI 1.03 InChI=1S/C6H7NO2/c1-2-3-7-4-5-9-6(7)8/h1H,3-5H2 -P2O InChIKey InChI 1.03 LLGPRHHHEVBUJY-UHFFFAOYSA-N +P2O SMILES ACDLabs 10.04 "O=C1OCCN1CC#C" +P2O SMILES_CANONICAL CACTVS 3.341 "O=C1OCCN1CC#C" +P2O SMILES CACTVS 3.341 "O=C1OCCN1CC#C" +P2O SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C#CCN1CCOC1=O" +P2O SMILES "OpenEye OEToolkits" 1.5.0 "C#CCN1CCOC1=O" +P2O InChI InChI 1.03 "InChI=1S/C6H7NO2/c1-2-3-7-4-5-9-6(7)8/h1H,3-5H2" +P2O InChIKey InChI 1.03 LLGPRHHHEVBUJY-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -P2O acedrg 243 "dictionary generator" -P2O acedrg_database 11 "data source" -P2O rdkit 2017.03.2 "Chemoinformatics tool" -P2O refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +P2O acedrg 326 "dictionary generator" +P2O acedrg_database 12 "data source" +P2O rdkit 2023.03.3 "Chemoinformatics tool" +P2O servalcat 0.4.120 'optimization tool' diff --git a/p/P32.cif b/p/P32.cif index e6b7479b0..3ceaf6711 100644 --- a/p/P32.cif +++ b/p/P32.cif @@ -7,114 +7,162 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -P32 P32 4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile NON-POLYMER 42 21 . +P32 P32 Cyanopindolol NON-POLYMER 42 21 . data_comp_P32 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -P32 O2 O OH1 0 10.433 23.190 25.291 -P32 C10 C CH1 0 9.624 22.248 24.603 -P32 N3 N NSP 0 5.123 16.913 20.308 -P32 C11 C CH2 0 8.580 22.986 23.782 -P32 N2 N NT1 0 7.765 23.862 24.635 -P32 C12 C CT 0 6.925 24.911 23.999 -P32 C15 C CH3 0 6.082 25.554 25.099 -P32 C13 C CH3 0 5.999 24.303 22.945 -P32 C9 C CH2 0 10.504 21.359 23.745 -P32 O1 O O2 0 9.915 20.048 23.712 -P32 C4 C CR6 0 10.334 19.190 22.720 -P32 C5 C CR16 0 11.673 18.932 22.423 -P32 C6 C CR16 0 12.008 18.044 21.399 -P32 C7 C CR16 0 11.033 17.398 20.662 -P32 C8 C CR56 0 9.708 17.658 20.967 -P32 C3 C CR56 0 9.346 18.542 21.984 -P32 N1 N NRD5 0 8.571 17.121 20.356 -P32 C1 C CR5 0 7.520 17.597 20.939 -P32 C2 C CH2 0 7.848 18.579 22.034 -P32 C16 C CSP 0 6.189 17.237 20.592 -P32 C14 C CH3 0 7.814 25.979 23.361 -P32 HA H H 0 10.081 23.396 26.035 -P32 H10 H H 0 9.160 21.685 25.274 -P32 H111 H H 0 8.004 22.330 23.336 -P32 H112 H H 0 9.033 23.511 23.091 -P32 HB H H 0 7.228 23.330 25.129 -P32 H151 H H 0 5.568 26.293 24.727 -P32 H152 H H 0 6.666 25.888 25.803 -P32 H153 H H 0 5.472 24.892 25.471 -P32 H131 H H 0 5.308 24.947 22.709 -P32 H132 H H 0 5.583 23.499 23.303 -P32 H133 H H 0 6.511 24.073 22.149 -P32 H9C1 H H 0 11.405 21.307 24.126 -P32 H9C2 H H 0 10.569 21.722 22.837 -P32 H5 H H 0 12.359 19.363 22.914 -P32 H6 H H 0 12.917 17.881 21.208 -P32 H7 H H 0 11.261 16.798 19.972 -P32 H2 H H 0 7.496 19.471 21.828 -P32 H1 H H 0 7.503 18.273 22.900 -P32 H141 H H 0 8.208 25.632 22.540 -P32 H142 H H 0 8.524 26.224 23.981 -P32 H143 H H 0 7.280 26.767 23.153 +P32 O2 O2 O OH1 0 -0.317 -0.145 -0.964 +P32 C10 C10 C CH1 0 -0.472 0.162 0.415 +P32 N3 N3 N NSP 0 6.699 4.486 -1.065 +P32 C11 C11 C CH2 0 -1.689 -0.566 0.960 +P32 N2 N2 N N31 0 -2.919 -0.222 0.219 +P32 C12 C12 C CT 0 -4.290 -0.410 0.815 +P32 C15 C15 C CH3 0 -4.569 -1.891 1.172 +P32 C13 C13 C CH3 0 -4.542 0.483 2.051 +P32 C9 C9 C CH2 0 0.804 -0.203 1.162 +P32 O1 O1 O O 0 1.942 0.405 0.508 +P32 C4 C4 C CR6 0 2.804 -0.153 -0.416 +P32 C5 C5 C CR16 0 2.762 -1.409 -1.015 +P32 C6 C6 C CR16 0 3.730 -1.783 -1.937 +P32 C7 C7 C CR16 0 4.754 -0.927 -2.292 +P32 C8 C8 C CR56 0 4.790 0.322 -1.702 +P32 C3 C3 C CR56 0 3.830 0.714 -0.778 +P32 N1 N1 N N20 0 5.755 1.349 -1.927 +P32 C1 C1 C CR5 0 5.412 2.351 -1.163 +P32 C2 C2 C CH2 0 4.177 2.107 -0.349 +P32 C16 C16 C CSP 0 6.111 3.511 -1.109 +P32 C14 C14 C CH3 0 -5.244 0.025 -0.319 +P32 HA HA H H 0 -0.907 0.263 -1.450 +P32 H10 H10 H H 0 -0.619 1.143 0.507 +P32 H111 H111 H H 0 -1.800 -0.345 1.909 +P32 H112 H112 H H 0 -1.540 -1.535 0.898 +P32 HB HB H H 0 -2.856 -0.676 -0.537 +P32 H151 H151 H H 0 -5.507 -2.005 1.421 +P32 H152 H152 H H 0 -4.008 -2.165 1.922 +P32 H153 H153 H H 0 -4.370 -2.457 0.402 +P32 H131 H131 H H 0 -5.474 0.407 2.335 +P32 H132 H132 H H 0 -4.348 1.413 1.831 +P32 H133 H133 H H 0 -3.964 0.203 2.786 +P32 H9C1 H9C1 H H 0 0.752 0.119 2.089 +P32 H9C2 H9C2 H H 0 0.918 -1.178 1.187 +P32 H5 H5 H H 0 2.078 -2.015 -0.792 +P32 H6 H6 H H 0 3.688 -2.640 -2.329 +P32 H7 H7 H H 0 5.410 -1.184 -2.919 +P32 H2 H2 H H 0 3.473 2.747 -0.587 +P32 H1 H1 H H 0 4.378 2.154 0.609 +P32 H141 H141 H H 0 -5.119 -0.552 -1.097 +P32 H142 H142 H H 0 -5.051 0.946 -0.574 +P32 H143 H143 H H 0 -6.172 -0.038 -0.021 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +P32 O2 O(CCCH)(H) +P32 C10 C(CHHN)(CHHO)(OH)(H) +P32 N3 N(CC[5]) +P32 C11 C(CCHO)(NCH)(H)2 +P32 N2 N(CCHH)(CC3)(H) +P32 C12 C(CH3)3(NCH) +P32 C15 C(CCCN)(H)3 +P32 C13 C(CCCN)(H)3 +P32 C9 C(OC[6a])(CCHO)(H)2 +P32 O1 O(C[6a]C[5,6a]C[6a])(CCHH) +P32 C4 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(OC){1|N<2>,2|C<3>,3|H<1>} +P32 C5 C[6a](C[6a]C[5,6a]O)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +P32 C6 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|N<2>,1|O<2>} +P32 C7 C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,2|C<3>} +P32 C8 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(N[5]C[5]){1|C<2>,1|C<3>,1|O<2>,3|H<1>} +P32 C3 C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]O)(C[5]C[5]HH){1|C<2>,1|C<3>,2|H<1>} +P32 N1 N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C){2|C<3>,3|H<1>} +P32 C1 C[5](C[5]C[5,6a]HH)(N[5]C[5,6a])(CN){2|C<3>} +P32 C2 C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(H)2{1|O<2>,2|C<3>} +P32 C16 C(C[5]C[5]N[5])(N) +P32 C14 C(CCCN)(H)3 +P32 HA H(OC) +P32 H10 H(CCCO) +P32 H111 H(CCHN) +P32 H112 H(CCHN) +P32 HB H(NCC) +P32 H151 H(CCHH) +P32 H152 H(CCHH) +P32 H153 H(CCHH) +P32 H131 H(CCHH) +P32 H132 H(CCHH) +P32 H133 H(CCHH) +P32 H9C1 H(CCHO) +P32 H9C2 H(CCHO) +P32 H5 H(C[6a]C[6a]2) +P32 H6 H(C[6a]C[6a]2) +P32 H7 H(C[6a]C[5,6a]C[6a]) +P32 H2 H(C[5]C[5,6a]C[5]H) +P32 H1 H(C[5]C[5,6a]C[5]H) +P32 H141 H(CCHH) +P32 H142 H(CCHH) +P32 H143 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -P32 N3 C16 TRIPLE n 1.149 0.0200 1.149 0.0200 -P32 C1 C16 SINGLE n 1.422 0.0118 1.422 0.0118 -P32 N1 C1 DOUBLE n 1.290 0.0100 1.290 0.0100 -P32 C8 N1 SINGLE n 1.394 0.0140 1.394 0.0140 -P32 C1 C2 SINGLE n 1.505 0.0182 1.505 0.0182 -P32 C3 C2 SINGLE n 1.503 0.0105 1.503 0.0105 -P32 C4 C3 DOUBLE y 1.387 0.0136 1.387 0.0136 -P32 C8 C3 SINGLE y 1.394 0.0100 1.394 0.0100 -P32 C4 C5 SINGLE y 1.391 0.0100 1.391 0.0100 -P32 O1 C4 SINGLE n 1.375 0.0100 1.375 0.0100 -P32 C5 C6 DOUBLE y 1.392 0.0100 1.392 0.0100 -P32 C6 C7 SINGLE y 1.375 0.0125 1.375 0.0125 -P32 C7 C8 DOUBLE y 1.381 0.0100 1.381 0.0100 -P32 C9 O1 SINGLE n 1.435 0.0115 1.435 0.0115 -P32 C10 C9 SINGLE n 1.513 0.0130 1.513 0.0130 -P32 O2 C10 SINGLE n 1.418 0.0108 1.418 0.0108 -P32 C10 C11 SINGLE n 1.519 0.0100 1.519 0.0100 -P32 C11 N2 SINGLE n 1.466 0.0100 1.466 0.0100 -P32 N2 C12 SINGLE n 1.481 0.0100 1.481 0.0100 -P32 C12 C13 SINGLE n 1.527 0.0100 1.527 0.0100 -P32 C12 C14 SINGLE n 1.527 0.0100 1.527 0.0100 -P32 C12 C15 SINGLE n 1.527 0.0100 1.527 0.0100 -P32 O2 HA SINGLE n 0.970 0.0120 0.848 0.0200 -P32 C10 H10 SINGLE n 1.089 0.0100 0.991 0.0104 -P32 C11 H111 SINGLE n 1.089 0.0100 0.980 0.0143 -P32 C11 H112 SINGLE n 1.089 0.0100 0.980 0.0143 -P32 N2 HB SINGLE n 1.036 0.0160 0.902 0.0200 -P32 C15 H151 SINGLE n 1.089 0.0100 0.974 0.0147 -P32 C15 H152 SINGLE n 1.089 0.0100 0.974 0.0147 -P32 C15 H153 SINGLE n 1.089 0.0100 0.974 0.0147 -P32 C13 H131 SINGLE n 1.089 0.0100 0.974 0.0147 -P32 C13 H132 SINGLE n 1.089 0.0100 0.974 0.0147 -P32 C13 H133 SINGLE n 1.089 0.0100 0.974 0.0147 -P32 C9 H9C1 SINGLE n 1.089 0.0100 0.979 0.0131 -P32 C9 H9C2 SINGLE n 1.089 0.0100 0.979 0.0131 -P32 C5 H5 SINGLE n 1.082 0.0130 0.947 0.0125 -P32 C6 H6 SINGLE n 1.082 0.0130 0.943 0.0183 -P32 C7 H7 SINGLE n 1.082 0.0130 0.943 0.0127 -P32 C2 H2 SINGLE n 1.089 0.0100 0.981 0.0155 -P32 C2 H1 SINGLE n 1.089 0.0100 0.981 0.0155 -P32 C14 H141 SINGLE n 1.089 0.0100 0.974 0.0147 -P32 C14 H142 SINGLE n 1.089 0.0100 0.974 0.0147 -P32 C14 H143 SINGLE n 1.089 0.0100 0.974 0.0147 +P32 N3 C16 TRIPLE n 1.140 0.0100 1.140 0.0100 +P32 C1 C16 SINGLE n 1.355 0.0200 1.355 0.0200 +P32 N1 C1 DOUBLE n 1.298 0.0200 1.298 0.0200 +P32 C8 N1 SINGLE n 1.419 0.0178 1.419 0.0178 +P32 C1 C2 SINGLE n 1.503 0.0200 1.503 0.0200 +P32 C3 C2 SINGLE n 1.501 0.0100 1.501 0.0100 +P32 C4 C3 DOUBLE y 1.392 0.0100 1.392 0.0100 +P32 C8 C3 SINGLE y 1.389 0.0101 1.389 0.0101 +P32 C4 C5 SINGLE y 1.388 0.0100 1.388 0.0100 +P32 O1 C4 SINGLE n 1.375 0.0100 1.375 0.0100 +P32 C5 C6 DOUBLE y 1.388 0.0100 1.388 0.0100 +P32 C6 C7 SINGLE y 1.381 0.0130 1.381 0.0130 +P32 C7 C8 DOUBLE y 1.382 0.0100 1.382 0.0100 +P32 C9 O1 SINGLE n 1.440 0.0119 1.440 0.0119 +P32 C10 C9 SINGLE n 1.510 0.0162 1.510 0.0162 +P32 O2 C10 SINGLE n 1.418 0.0109 1.418 0.0109 +P32 C10 C11 SINGLE n 1.512 0.0108 1.512 0.0108 +P32 C11 N2 SINGLE n 1.466 0.0100 1.466 0.0100 +P32 N2 C12 SINGLE n 1.486 0.0117 1.486 0.0117 +P32 C12 C13 SINGLE n 1.526 0.0138 1.526 0.0138 +P32 C12 C14 SINGLE n 1.526 0.0138 1.526 0.0138 +P32 C12 C15 SINGLE n 1.526 0.0138 1.526 0.0138 +P32 O2 HA SINGLE n 0.972 0.0180 0.864 0.0200 +P32 C10 H10 SINGLE n 1.092 0.0100 0.996 0.0200 +P32 C11 H111 SINGLE n 1.092 0.0100 0.981 0.0171 +P32 C11 H112 SINGLE n 1.092 0.0100 0.981 0.0171 +P32 N2 HB SINGLE n 1.018 0.0520 0.874 0.0200 +P32 C15 H151 SINGLE n 1.092 0.0100 0.975 0.0146 +P32 C15 H152 SINGLE n 1.092 0.0100 0.975 0.0146 +P32 C15 H153 SINGLE n 1.092 0.0100 0.975 0.0146 +P32 C13 H131 SINGLE n 1.092 0.0100 0.975 0.0146 +P32 C13 H132 SINGLE n 1.092 0.0100 0.975 0.0146 +P32 C13 H133 SINGLE n 1.092 0.0100 0.975 0.0146 +P32 C9 H9C1 SINGLE n 1.092 0.0100 0.982 0.0101 +P32 C9 H9C2 SINGLE n 1.092 0.0100 0.982 0.0101 +P32 C5 H5 SINGLE n 1.085 0.0150 0.941 0.0126 +P32 C6 H6 SINGLE n 1.085 0.0150 0.943 0.0182 +P32 C7 H7 SINGLE n 1.085 0.0150 0.943 0.0126 +P32 C2 H2 SINGLE n 1.092 0.0100 0.980 0.0179 +P32 C2 H1 SINGLE n 1.092 0.0100 0.980 0.0179 +P32 C14 H141 SINGLE n 1.092 0.0100 0.975 0.0146 +P32 C14 H142 SINGLE n 1.092 0.0100 0.975 0.0146 +P32 C14 H143 SINGLE n 1.092 0.0100 0.975 0.0146 loop_ _chem_comp_angle.comp_id @@ -123,82 +171,82 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -P32 C10 O2 HA 110.408 2.04 -P32 C9 C10 O2 109.201 3.00 -P32 C9 C10 C11 111.094 2.85 -P32 C9 C10 H10 108.439 1.50 -P32 O2 C10 C11 109.290 2.07 -P32 O2 C10 H10 108.395 1.50 -P32 C11 C10 H10 108.552 1.50 -P32 C10 C11 N2 110.916 1.50 -P32 C10 C11 H111 109.093 1.50 -P32 C10 C11 H112 109.093 1.50 -P32 N2 C11 H111 109.559 1.50 -P32 N2 C11 H112 109.559 1.50 -P32 H111 C11 H112 107.997 1.50 -P32 C11 N2 C12 116.925 1.50 -P32 C11 N2 HB 107.590 1.84 -P32 C12 N2 HB 107.682 3.00 -P32 N2 C12 C13 109.297 2.84 -P32 N2 C12 C14 109.297 2.84 -P32 N2 C12 C15 109.297 2.84 -P32 C13 C12 C14 110.075 1.50 -P32 C13 C12 C15 110.075 1.50 -P32 C14 C12 C15 110.075 1.50 -P32 C12 C15 H151 109.538 1.50 -P32 C12 C15 H152 109.538 1.50 -P32 C12 C15 H153 109.538 1.50 -P32 H151 C15 H152 109.412 1.50 -P32 H151 C15 H153 109.412 1.50 -P32 H152 C15 H153 109.412 1.50 -P32 C12 C13 H131 109.538 1.50 -P32 C12 C13 H132 109.538 1.50 -P32 C12 C13 H133 109.538 1.50 -P32 H131 C13 H132 109.412 1.50 -P32 H131 C13 H133 109.412 1.50 -P32 H132 C13 H133 109.412 1.50 -P32 O1 C9 C10 107.544 1.67 -P32 O1 C9 H9C1 110.003 1.50 -P32 O1 C9 H9C2 110.003 1.50 -P32 C10 C9 H9C1 110.231 1.50 -P32 C10 C9 H9C2 110.231 1.50 -P32 H9C1 C9 H9C2 108.824 1.50 -P32 C4 O1 C9 115.928 1.93 -P32 C3 C4 C5 119.572 1.50 -P32 C3 C4 O1 117.561 2.06 -P32 C5 C4 O1 122.867 3.00 -P32 C4 C5 C6 120.321 1.50 -P32 C4 C5 H5 119.862 1.50 -P32 C6 C5 H5 119.816 1.50 -P32 C5 C6 C7 121.137 1.50 -P32 C5 C6 H6 119.400 1.50 -P32 C7 C6 H6 119.463 1.50 -P32 C6 C7 C8 117.886 1.50 -P32 C6 C7 H7 121.249 1.50 -P32 C8 C7 H7 120.865 1.50 -P32 N1 C8 C3 111.548 1.50 -P32 N1 C8 C7 126.904 1.50 -P32 C3 C8 C7 121.547 1.50 -P32 C2 C3 C4 130.783 2.17 -P32 C2 C3 C8 109.680 1.50 -P32 C4 C3 C8 119.537 1.50 -P32 C1 N1 C8 108.890 2.58 -P32 C16 C1 N1 123.773 1.50 -P32 C16 C1 C2 122.881 2.05 -P32 N1 C1 C2 113.345 1.55 -P32 C1 C2 C3 102.065 1.50 -P32 C1 C2 H2 110.367 1.60 -P32 C1 C2 H1 110.367 1.60 -P32 C3 C2 H2 111.269 1.50 -P32 C3 C2 H1 111.269 1.50 -P32 H2 C2 H1 108.929 1.80 -P32 N3 C16 C1 177.845 1.50 -P32 C12 C14 H141 109.538 1.50 -P32 C12 C14 H142 109.538 1.50 -P32 C12 C14 H143 109.538 1.50 -P32 H141 C14 H142 109.412 1.50 -P32 H141 C14 H143 109.412 1.50 -P32 H142 C14 H143 109.412 1.50 +P32 C10 O2 HA 109.812 3.00 +P32 C9 C10 O2 109.332 3.00 +P32 C9 C10 C11 110.558 3.00 +P32 C9 C10 H10 108.458 1.50 +P32 O2 C10 C11 109.148 1.58 +P32 O2 C10 H10 108.656 1.50 +P32 C11 C10 H10 108.805 1.50 +P32 C10 C11 N2 111.208 2.40 +P32 C10 C11 H111 109.727 1.50 +P32 C10 C11 H112 109.727 1.50 +P32 N2 C11 H111 109.559 1.50 +P32 N2 C11 H112 109.559 1.50 +P32 H111 C11 H112 108.043 1.50 +P32 C11 N2 C12 116.925 1.50 +P32 C11 N2 HB 107.590 3.00 +P32 C12 N2 HB 108.597 3.00 +P32 N2 C12 C13 109.276 3.00 +P32 N2 C12 C14 109.276 3.00 +P32 N2 C12 C15 109.276 3.00 +P32 C13 C12 C14 110.154 1.50 +P32 C13 C12 C15 110.154 1.50 +P32 C14 C12 C15 110.154 1.50 +P32 C12 C15 H151 109.567 1.50 +P32 C12 C15 H152 109.567 1.50 +P32 C12 C15 H153 109.567 1.50 +P32 H151 C15 H152 109.381 1.55 +P32 H151 C15 H153 109.381 1.55 +P32 H152 C15 H153 109.381 1.55 +P32 C12 C13 H131 109.567 1.50 +P32 C12 C13 H132 109.567 1.50 +P32 C12 C13 H133 109.567 1.50 +P32 H131 C13 H132 109.381 1.55 +P32 H131 C13 H133 109.381 1.55 +P32 H132 C13 H133 109.381 1.55 +P32 O1 C9 C10 107.747 3.00 +P32 O1 C9 H9C1 109.984 1.50 +P32 O1 C9 H9C2 109.984 1.50 +P32 C10 C9 H9C1 110.388 1.50 +P32 C10 C9 H9C2 110.388 1.50 +P32 H9C1 C9 H9C2 108.521 1.50 +P32 C4 O1 C9 117.275 3.00 +P32 C3 C4 C5 119.380 1.50 +P32 C3 C4 O1 117.232 3.00 +P32 C5 C4 O1 123.389 3.00 +P32 C4 C5 C6 120.423 1.50 +P32 C4 C5 H5 119.797 1.50 +P32 C6 C5 H5 119.780 1.50 +P32 C5 C6 C7 121.132 1.50 +P32 C5 C6 H6 119.465 1.50 +P32 C7 C6 H6 119.403 1.50 +P32 C6 C7 C8 117.830 1.50 +P32 C6 C7 H7 121.279 1.50 +P32 C8 C7 H7 120.891 1.50 +P32 N1 C8 C3 111.403 1.50 +P32 N1 C8 C7 127.029 1.50 +P32 C3 C8 C7 121.567 1.50 +P32 C2 C3 C4 131.595 1.50 +P32 C2 C3 C8 108.737 3.00 +P32 C4 C3 C8 119.668 1.50 +P32 C1 N1 C8 105.200 1.50 +P32 C16 C1 N1 123.170 2.39 +P32 C16 C1 C2 123.040 3.00 +P32 N1 C1 C2 113.790 2.95 +P32 C1 C2 C3 101.910 1.50 +P32 C1 C2 H2 110.311 1.50 +P32 C1 C2 H1 110.311 1.50 +P32 C3 C2 H2 111.400 1.50 +P32 C3 C2 H1 111.400 1.50 +P32 H2 C2 H1 108.844 3.00 +P32 N3 C16 C1 180.000 3.00 +P32 C12 C14 H141 109.567 1.50 +P32 C12 C14 H142 109.567 1.50 +P32 C12 C14 H143 109.567 1.50 +P32 H141 C14 H142 109.381 1.55 +P32 H141 C14 H143 109.381 1.55 +P32 H142 C14 H143 109.381 1.55 loop_ _chem_comp_tor.comp_id @@ -210,27 +258,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -P32 sp3_sp3_13 C9 C10 O2 HA 180.000 10.0 3 -P32 const_23 O1 C4 C5 C6 180.000 10.0 2 -P32 const_sp2_sp2_4 C2 C3 C4 O1 0.000 5.0 2 -P32 const_17 C4 C5 C6 C7 0.000 10.0 2 -P32 const_13 C5 C6 C7 C8 0.000 10.0 2 -P32 const_10 C6 C7 C8 N1 180.000 10.0 2 -P32 const_sp2_sp2_5 C2 C3 C8 N1 0.000 5.0 2 -P32 sp2_sp2_1 C3 C8 N1 C1 0.000 5.0 2 -P32 sp2_sp3_10 C4 C3 C2 C1 180.000 10.0 6 -P32 sp2_sp2_4 C16 C1 N1 C8 180.000 5.0 2 -P32 sp2_sp3_4 C16 C1 C2 C3 180.000 10.0 6 -P32 other_tor_1 N3 C16 C1 N1 90.000 10.0 1 -P32 sp3_sp3_16 C9 C10 C11 N2 180.000 10.0 3 -P32 sp3_sp3_4 O2 C10 C9 O1 180.000 10.0 3 -P32 sp3_sp3_25 C10 C11 N2 C12 180.000 10.0 3 -P32 sp3_sp3_34 C13 C12 N2 C11 180.000 10.0 3 -P32 sp3_sp3_49 N2 C12 C14 H141 60.000 10.0 3 -P32 sp3_sp3_55 N2 C12 C15 H151 180.000 10.0 3 -P32 sp3_sp3_37 N2 C12 C13 H131 180.000 10.0 3 -P32 sp3_sp3_1 C10 C9 O1 C4 180.000 10.0 3 -P32 sp2_sp2_5 C3 C4 O1 C9 180.000 5.0 2 +P32 sp3_sp3_1 C9 C10 O2 HA 180.000 10.0 3 +P32 const_0 O1 C4 C5 C6 180.000 0.0 1 +P32 const_1 C2 C3 C4 O1 0.000 0.0 1 +P32 const_2 C4 C5 C6 C7 0.000 0.0 1 +P32 const_3 C5 C6 C7 C8 0.000 0.0 1 +P32 const_4 C6 C7 C8 N1 180.000 0.0 1 +P32 const_5 C2 C3 C8 N1 0.000 0.0 1 +P32 sp2_sp2_1 C3 C8 N1 C1 0.000 5.0 1 +P32 sp2_sp3_1 C4 C3 C2 C1 180.000 20.0 6 +P32 sp2_sp2_2 C16 C1 N1 C8 180.000 5.0 1 +P32 sp2_sp3_2 C16 C1 C2 C3 180.000 20.0 6 +P32 sp3_sp3_2 C9 C10 C11 N2 180.000 10.0 3 +P32 sp3_sp3_3 O2 C10 C9 O1 180.000 10.0 3 +P32 sp3_sp3_4 C10 C11 N2 C12 180.000 10.0 3 +P32 sp3_sp3_5 C13 C12 N2 C11 180.000 10.0 3 +P32 sp3_sp3_6 N2 C12 C14 H141 60.000 10.0 3 +P32 sp3_sp3_7 N2 C12 C15 H151 180.000 10.0 3 +P32 sp3_sp3_8 N2 C12 C13 H131 180.000 10.0 3 +P32 sp2_sp3_3 C10 C9 O1 C4 180.000 20.0 3 +P32 sp2_sp2_3 C3 C4 O1 C9 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -240,31 +287,48 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -P32 chir_1 C10 O2 C9 C11 positive -P32 chir_2 C12 N2 C13 C14 both -P32 chir_3 N2 C12 C11 HB both +P32 chir_1 C10 O2 C9 C11 positive +P32 chir_2 C12 N2 C13 C14 both +P32 chir_3 N2 C12 C11 HB both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -P32 plan-1 C2 0.020 -P32 plan-1 C3 0.020 -P32 plan-1 C4 0.020 -P32 plan-1 C5 0.020 -P32 plan-1 C6 0.020 -P32 plan-1 C7 0.020 -P32 plan-1 C8 0.020 -P32 plan-1 H5 0.020 -P32 plan-1 H6 0.020 -P32 plan-1 H7 0.020 -P32 plan-1 N1 0.020 -P32 plan-1 O1 0.020 -P32 plan-2 C1 0.020 +P32 plan-1 C2 0.020 +P32 plan-1 C3 0.020 +P32 plan-1 C4 0.020 +P32 plan-1 C5 0.020 +P32 plan-1 C6 0.020 +P32 plan-1 C7 0.020 +P32 plan-1 C8 0.020 +P32 plan-1 H5 0.020 +P32 plan-1 H6 0.020 +P32 plan-1 H7 0.020 +P32 plan-1 N1 0.020 +P32 plan-1 O1 0.020 +P32 plan-2 C1 0.020 P32 plan-2 C16 0.020 -P32 plan-2 C2 0.020 -P32 plan-2 N1 0.020 +P32 plan-2 C2 0.020 +P32 plan-2 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +P32 ring-1 C4 YES +P32 ring-1 C5 YES +P32 ring-1 C6 YES +P32 ring-1 C7 YES +P32 ring-1 C8 YES +P32 ring-1 C3 YES +P32 ring-2 C8 NO +P32 ring-2 C3 NO +P32 ring-2 N1 NO +P32 ring-2 C1 NO +P32 ring-2 C2 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -272,20 +336,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -P32 SMILES ACDLabs 10.04 N#CC2=Nc1cccc(OCC(O)CNC(C)(C)C)c1C2 -P32 SMILES_CANONICAL CACTVS 3.341 CC(C)(C)NC[C@H](O)COc1cccc2N=C(Cc12)C#N -P32 SMILES CACTVS 3.341 CC(C)(C)NC[CH](O)COc1cccc2N=C(Cc12)C#N -P32 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)NC[C@@H](COc1cccc2c1CC(=N2)C#N)O -P32 SMILES "OpenEye OEToolkits" 1.5.0 CC(C)(C)NCC(COc1cccc2c1CC(=N2)C#N)O -P32 InChI InChI 1.03 InChI=1S/C16H21N3O2/c1-16(2,3)18-9-12(20)10-21-15-6-4-5-14-13(15)7-11(8-17)19-14/h4-6,12,18,20H,7,9-10H2,1-3H3/t12-/m0/s1 -P32 InChIKey InChI 1.03 CQEFAUFOQSCRMZ-LBPRGKRZSA-N +P32 SMILES ACDLabs 10.04 "N#CC2=Nc1cccc(OCC(O)CNC(C)(C)C)c1C2" +P32 SMILES_CANONICAL CACTVS 3.341 "CC(C)(C)NC[C@H](O)COc1cccc2N=C(Cc12)C#N" +P32 SMILES CACTVS 3.341 "CC(C)(C)NC[CH](O)COc1cccc2N=C(Cc12)C#N" +P32 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)NC[C@@H](COc1cccc2c1CC(=N2)C#N)O" +P32 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)NCC(COc1cccc2c1CC(=N2)C#N)O" +P32 InChI InChI 1.03 "InChI=1S/C16H21N3O2/c1-16(2,3)18-9-12(20)10-21-15-6-4-5-14-13(15)7-11(8-17)19-14/h4-6,12,18,20H,7,9-10H2,1-3H3/t12-/m0/s1" +P32 InChIKey InChI 1.03 CQEFAUFOQSCRMZ-LBPRGKRZSA-N loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -P32 acedrg 243 "dictionary generator" -P32 acedrg_database 11 "data source" -P32 rdkit 2017.03.2 "Chemoinformatics tool" -P32 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +P32 acedrg 326 "dictionary generator" +P32 acedrg_database 12 "data source" +P32 rdkit 2023.03.3 "Chemoinformatics tool" +P32 servalcat 0.4.120 'optimization tool' diff --git a/p/P3K.cif b/p/P3K.cif index f34831d9c..5217bc4a3 100644 --- a/p/P3K.cif +++ b/p/P3K.cif @@ -7,59 +7,80 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -P3K P3K 2,3-bis(oxidanyl)benzenecarbonitrile NON-POLYMER 15 10 . +P3K P3K "2,3-bis(oxidanyl)benzenecarbonitrile" NON-POLYMER 15 10 . data_comp_P3K loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -P3K C4 C CR16 0 -38.307 6.492 7.457 -P3K C5 C CR16 0 -38.257 5.435 6.560 -P3K C6 C CR6 0 -37.405 5.486 5.469 -P3K C7 C CR6 0 -36.588 6.613 5.269 -P3K N1 N NSP 0 -35.183 9.797 5.842 -P3K C3 C CR16 0 -37.508 7.607 7.272 -P3K C1 C CSP 0 -35.812 8.847 5.992 -P3K C2 C CR6 0 -36.641 7.687 6.182 -P3K O1 O OH1 0 -37.361 4.434 4.584 -P3K O2 O OH1 0 -35.745 6.655 4.182 -P3K H1 H H 0 -38.890 6.448 8.197 -P3K H2 H H 0 -38.803 4.679 6.691 -P3K H3 H H 0 -37.549 8.320 7.886 -P3K H4 H H 0 -37.824 3.721 4.724 -P3K H5 H H 0 -35.859 7.251 3.571 +P3K C4 C1 C CR16 0 -0.828 1.622 0.666 +P3K C5 C2 C CR16 0 -1.612 0.592 0.187 +P3K C6 C3 C CR6 0 -1.029 -0.567 -0.292 +P3K C7 C4 C CR6 0 0.367 -0.707 -0.296 +P3K N1 N1 N NSP 0 3.735 0.151 0.213 +P3K C3 C5 C CR16 0 0.547 1.508 0.672 +P3K C1 C6 C CSP 0 2.596 0.238 0.204 +P3K C2 C7 C CR6 0 1.163 0.347 0.193 +P3K O1 O1 O OH1 0 -1.749 -1.623 -0.779 +P3K O2 O2 O OH1 0 0.867 -1.883 -0.786 +P3K H1 H1 H H 0 -1.235 2.406 0.990 +P3K H2 H2 H H 0 -2.551 0.676 0.186 +P3K H3 H3 H H 0 1.078 2.214 1.000 +P3K H4 H4 H H 0 -2.599 -1.496 -0.758 +P3K H5 H5 H H 0 1.721 -1.934 -0.774 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +P3K C4 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|O<2>} +P3K C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +P3K C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OH){1|C<2>,1|C<3>,1|H<1>} +P3K C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(OH){1|C<3>,2|H<1>} +P3K N1 N(CC[6a]) +P3K C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +P3K C1 C(C[6a]C[6a]2)(N) +P3K C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN){1|C<3>,1|H<1>,1|O<2>} +P3K O1 O(C[6a]C[6a]2)(H) +P3K O2 O(C[6a]C[6a]2)(H) +P3K H1 H(C[6a]C[6a]2) +P3K H2 H(C[6a]C[6a]2) +P3K H3 H(C[6a]C[6a]2) +P3K H4 H(OC[6a]) +P3K H5 H(OC[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -P3K C7 O2 SINGLE n 1.374 0.0155 1.374 0.0155 -P3K C6 O1 SINGLE n 1.374 0.0155 1.374 0.0155 -P3K C6 C7 DOUBLE y 1.400 0.0116 1.400 0.0116 -P3K C7 C2 SINGLE y 1.406 0.0100 1.406 0.0100 +P3K C7 O2 SINGLE n 1.360 0.0154 1.360 0.0154 +P3K C6 O1 SINGLE n 1.365 0.0100 1.365 0.0100 +P3K C6 C7 DOUBLE y 1.401 0.0116 1.401 0.0116 +P3K C7 C2 SINGLE y 1.402 0.0110 1.402 0.0110 P3K C5 C6 SINGLE y 1.381 0.0100 1.381 0.0100 -P3K N1 C1 TRIPLE n 1.149 0.0200 1.149 0.0200 -P3K C1 C2 SINGLE n 1.438 0.0100 1.438 0.0100 -P3K C3 C2 DOUBLE y 1.392 0.0100 1.392 0.0100 -P3K C4 C5 DOUBLE y 1.382 0.0116 1.382 0.0116 -P3K C4 C3 SINGLE y 1.382 0.0100 1.382 0.0100 -P3K C4 H1 SINGLE n 1.082 0.0130 0.943 0.0103 -P3K C5 H2 SINGLE n 1.082 0.0130 0.942 0.0174 -P3K C3 H3 SINGLE n 1.082 0.0130 0.942 0.0184 -P3K O1 H4 SINGLE n 0.966 0.0059 0.861 0.0200 -P3K O2 H5 SINGLE n 0.966 0.0059 0.861 0.0200 +P3K N1 C1 TRIPLE n 1.143 0.0104 1.143 0.0104 +P3K C1 C2 SINGLE n 1.436 0.0100 1.436 0.0100 +P3K C3 C2 DOUBLE y 1.399 0.0100 1.399 0.0100 +P3K C4 C5 DOUBLE y 1.382 0.0125 1.382 0.0125 +P3K C4 C3 SINGLE y 1.382 0.0121 1.382 0.0121 +P3K C4 H1 SINGLE n 1.085 0.0150 0.941 0.0161 +P3K C5 H2 SINGLE n 1.085 0.0150 0.943 0.0190 +P3K C3 H3 SINGLE n 1.085 0.0150 0.942 0.0182 +P3K O1 H4 SINGLE n 0.966 0.0059 0.858 0.0200 +P3K O2 H5 SINGLE n 0.966 0.0059 0.858 0.0200 loop_ _chem_comp_angle.comp_id @@ -68,27 +89,27 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -P3K C5 C4 C3 120.378 1.50 -P3K C5 C4 H1 119.672 1.50 -P3K C3 C4 H1 119.950 1.50 -P3K C6 C5 C4 120.008 1.50 -P3K C6 C5 H2 119.802 1.50 -P3K C4 C5 H2 120.190 1.50 -P3K O1 C6 C7 120.163 3.00 -P3K O1 C6 C5 120.163 3.00 -P3K C7 C6 C5 119.673 1.50 -P3K O2 C7 C6 120.068 3.00 -P3K O2 C7 C2 120.068 3.00 -P3K C6 C7 C2 119.865 1.50 -P3K C2 C3 C4 120.790 1.50 -P3K C2 C3 H3 119.463 1.50 -P3K C4 C3 H3 119.747 1.50 -P3K N1 C1 C2 177.968 1.50 -P3K C7 C2 C1 120.033 1.50 -P3K C7 C2 C3 119.286 1.50 -P3K C1 C2 C3 120.681 1.50 -P3K C6 O1 H4 120.000 3.00 -P3K C7 O2 H5 120.000 3.00 +P3K C5 C4 C3 120.457 1.50 +P3K C5 C4 H1 119.631 1.50 +P3K C3 C4 H1 119.911 1.50 +P3K C6 C5 C4 120.148 1.50 +P3K C6 C5 H2 119.691 1.50 +P3K C4 C5 H2 120.161 1.50 +P3K O1 C6 C7 118.948 3.00 +P3K O1 C6 C5 121.387 3.00 +P3K C7 C6 C5 119.665 1.50 +P3K O2 C7 C6 119.164 1.60 +P3K O2 C7 C2 121.018 3.00 +P3K C6 C7 C2 119.817 1.50 +P3K C2 C3 C4 120.359 1.50 +P3K C2 C3 H3 119.593 2.11 +P3K C4 C3 H3 120.049 1.50 +P3K N1 C1 C2 180.000 3.00 +P3K C7 C2 C1 119.585 1.50 +P3K C7 C2 C3 119.554 1.50 +P3K C1 C2 C3 120.861 1.50 +P3K C6 O1 H4 110.035 3.00 +P3K C7 O2 H5 108.338 3.00 loop_ _chem_comp_tor.comp_id @@ -100,15 +121,14 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -P3K const_sp2_sp2_1 C3 C4 C5 C6 0.000 5.0 2 -P3K const_21 C2 C3 C4 C5 0.000 10.0 2 -P3K const_sp2_sp2_6 C4 C5 C6 O1 180.000 5.0 2 -P3K const_12 O1 C6 C7 O2 0.000 10.0 2 -P3K sp2_sp2_3 C7 C6 O1 H4 180.000 5.0 2 -P3K const_16 C1 C2 C7 O2 0.000 10.0 2 -P3K sp2_sp2_1 C6 C7 O2 H5 180.000 5.0 2 -P3K const_19 C1 C2 C3 C4 180.000 10.0 2 -P3K other_tor_1 N1 C1 C2 C7 90.000 10.0 1 +P3K const_0 C3 C4 C5 C6 0.000 0.0 1 +P3K const_1 C2 C3 C4 C5 0.000 0.0 1 +P3K const_2 C4 C5 C6 O1 180.000 0.0 1 +P3K const_3 O1 C6 C7 O2 0.000 0.0 1 +P3K sp2_sp2_1 C7 C6 O1 H4 180.000 5.0 2 +P3K const_4 C1 C2 C7 O2 0.000 0.0 1 +P3K sp2_sp2_2 C6 C7 O2 H5 180.000 5.0 2 +P3K const_5 C1 C2 C3 C4 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -128,25 +148,37 @@ P3K plan-1 H3 0.020 P3K plan-1 O1 0.020 P3K plan-1 O2 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +P3K ring-1 C4 YES +P3K ring-1 C5 YES +P3K ring-1 C6 YES +P3K ring-1 C7 YES +P3K ring-1 C3 YES +P3K ring-1 C2 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -P3K InChI InChI 1.03 InChI=1S/C7H5NO2/c8-4-5-2-1-3-6(9)7(5)10/h1-3,9-10H -P3K InChIKey InChI 1.03 XHPDHXXZBWDFIB-UHFFFAOYSA-N -P3K SMILES_CANONICAL CACTVS 3.385 Oc1cccc(C#N)c1O -P3K SMILES CACTVS 3.385 Oc1cccc(C#N)c1O -P3K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(c(c(c1)O)O)C#N -P3K SMILES "OpenEye OEToolkits" 2.0.7 c1cc(c(c(c1)O)O)C#N +P3K InChI InChI 1.03 "InChI=1S/C7H5NO2/c8-4-5-2-1-3-6(9)7(5)10/h1-3,9-10H" +P3K InChIKey InChI 1.03 XHPDHXXZBWDFIB-UHFFFAOYSA-N +P3K SMILES_CANONICAL CACTVS 3.385 "Oc1cccc(C#N)c1O" +P3K SMILES CACTVS 3.385 "Oc1cccc(C#N)c1O" +P3K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)O)O)C#N" +P3K SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)O)O)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -P3K acedrg 243 "dictionary generator" -P3K acedrg_database 11 "data source" -P3K rdkit 2017.03.2 "Chemoinformatics tool" -P3K refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +P3K acedrg 326 "dictionary generator" +P3K acedrg_database 12 "data source" +P3K rdkit 2023.03.3 "Chemoinformatics tool" +P3K servalcat 0.4.120 'optimization tool' diff --git a/p/P43.cif b/p/P43.cif index 883d92ea0..357321790 100644 --- a/p/P43.cif +++ b/p/P43.cif @@ -7,138 +7,197 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -P43 P43 1-{3-[1-({5-[(2-fluorophenyl)ethynyl]furan-2-yl}carbonyl)piperidin-4-yl]phenyl}methanamine NON-POLYMER 53 30 . +P43 P43 "1-{3-[1-({5-[(2-fluorophenyl)ethynyl]furan-2-yl}carbonyl)piperidin-4-yl]phenyl}methanamine" NON-POLYMER 53 30 . data_comp_P43 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -P43 C1 C CSP 0 35.076 44.671 7.369 -P43 C2 C CR16 0 30.563 56.140 5.642 -P43 C3 C CR16 0 30.675 54.810 5.259 -P43 C4 C CR6 0 30.992 53.826 6.191 -P43 C5 C CR16 0 31.200 54.207 7.513 -P43 C6 C CR6 0 31.091 55.533 7.914 -P43 C7 C CR16 0 30.770 56.500 6.964 -P43 C8 C CH2 0 31.317 55.920 9.354 -P43 N9 N NT2 0 32.724 56.225 9.637 -P43 C10 C CH1 0 31.119 52.371 5.780 -P43 C11 C CH2 0 32.549 51.854 5.887 -P43 C12 C CH2 0 32.650 50.413 5.426 -P43 N13 N NR6 0 31.723 49.552 6.179 -P43 C14 C CH2 0 30.329 50.014 6.063 -P43 C15 C CH2 0 30.191 51.441 6.554 -P43 C16 C C 0 32.067 48.402 6.824 -P43 O17 O O 0 31.394 48.024 7.782 -P43 C18 C CR5 0 33.157 47.508 6.412 -P43 O19 O O2 0 33.502 46.487 7.268 -P43 C20 C CR5 0 34.505 45.778 6.678 -P43 C21 C CR15 0 34.774 46.326 5.439 -P43 C22 C CR15 0 33.897 47.408 5.280 -P43 C23 C CSP 0 35.620 43.742 7.892 -P43 C24 C CR6 0 36.357 42.648 8.463 -P43 C25 C CR16 0 36.195 42.342 9.815 -P43 C26 C CR16 0 36.905 41.290 10.366 -P43 C27 C CR16 0 37.769 40.552 9.579 -P43 C28 C CR16 0 37.935 40.852 8.237 -P43 C29 C CR6 0 37.230 41.897 7.686 -P43 F30 F F 0 37.393 42.190 6.371 -P43 H2 H H 0 30.346 56.799 5.001 -P43 H3 H H 0 30.533 54.569 4.356 -P43 H5 H H 0 31.417 53.548 8.156 -P43 H7 H H 0 30.694 57.405 7.222 -P43 H81C H H 0 31.046 55.191 9.958 -P43 H82C H H 0 30.789 56.718 9.589 -P43 H91N H H 0 32.743 56.455 10.574 -P43 H92N H H 0 32.905 57.034 9.142 -P43 H10 H H 0 30.858 52.314 4.823 -P43 H111 H H 0 33.133 52.408 5.343 -P43 H112 H H 0 32.845 51.918 6.811 -P43 H121 H H 0 33.568 50.110 5.552 -P43 H122 H H 0 32.442 50.361 4.474 -P43 H141 H H 0 29.735 49.437 6.578 -P43 H142 H H 0 30.053 49.969 5.128 -P43 H151 H H 0 29.272 51.735 6.442 -P43 H152 H H 0 30.410 51.478 7.500 -P43 H21 H H 0 35.413 46.038 4.813 -P43 H22 H H 0 33.850 47.976 4.537 -P43 H25 H H 0 35.606 42.847 10.350 -P43 H26 H H 0 36.800 41.078 11.279 -P43 H27 H H 0 38.250 39.838 9.957 -P43 H28 H H 0 38.525 40.346 7.704 +P43 C1 C1 C CSP 0 35.086 44.746 7.337 +P43 C2 C2 C CR16 0 30.645 56.182 5.795 +P43 C3 C3 C CR16 0 30.684 54.861 5.376 +P43 C4 C4 C CR6 0 30.994 53.834 6.267 +P43 C5 C5 C CR16 0 31.269 54.194 7.587 +P43 C6 C6 C CR6 0 31.232 55.513 8.026 +P43 C7 C7 C CR16 0 30.919 56.507 7.109 +P43 C8 C8 C CH2 0 31.535 55.852 9.467 +P43 N9 N9 N N32 0 32.934 56.036 9.790 +P43 C10 C10 C CH1 0 31.036 52.387 5.785 +P43 C11 C11 C CH2 0 32.470 51.823 5.772 +P43 C12 C12 C CH2 0 32.516 50.383 5.268 +P43 N13 N13 N NH0 0 31.613 49.518 6.055 +P43 C14 C14 C CH2 0 30.214 49.991 6.011 +P43 C15 C15 C CH2 0 30.104 51.418 6.540 +P43 C16 C16 C C 0 31.972 48.379 6.718 +P43 O17 O17 O O 0 31.360 48.001 7.723 +P43 C18 C18 C CR5 0 33.048 47.456 6.300 +P43 O19 O19 O O 0 33.476 46.524 7.214 +P43 C20 C20 C CR5 0 34.441 45.772 6.601 +P43 C21 C21 C CR15 0 34.590 46.195 5.301 +P43 C22 C22 C CR15 0 33.682 47.246 5.121 +P43 C23 C23 C CSP 0 35.672 43.873 7.912 +P43 C24 C24 C CR6 0 36.411 42.822 8.548 +P43 C25 C25 C CR16 0 36.279 42.585 9.920 +P43 C26 C26 C CR16 0 36.999 41.568 10.518 +P43 C27 C27 C CR16 0 37.851 40.782 9.771 +P43 C28 C28 C CR16 0 38.000 40.996 8.417 +P43 C29 C29 C CR6 0 37.277 42.014 7.826 +P43 F30 F30 F F 0 37.418 42.230 6.496 +P43 H2 H2 H H 0 30.431 56.864 5.177 +P43 H3 H3 H H 0 30.496 54.655 4.475 +P43 H5 H5 H H 0 31.484 53.521 8.208 +P43 H7 H7 H H 0 30.889 57.409 7.386 +P43 H81C H81C H H 0 31.181 55.137 10.035 +P43 H82C H82C H H 0 31.056 56.674 9.701 +P43 H91N H91N H H 0 33.012 56.229 10.668 +P43 H92N H92N H H 0 33.259 56.730 9.315 +P43 H10 H10 H H 0 30.727 52.399 4.842 +P43 H111 H111 H H 0 32.841 51.858 6.675 +P43 H112 H112 H H 0 33.028 52.382 5.197 +P43 H121 H121 H H 0 33.440 50.056 5.340 +P43 H122 H122 H H 0 32.260 50.358 4.317 +P43 H141 H141 H H 0 29.639 49.404 6.552 +P43 H142 H142 H H 0 29.881 49.959 5.084 +P43 H151 H151 H H 0 29.180 51.725 6.447 +P43 H152 H152 H H 0 30.327 51.424 7.491 +P43 H21 H21 H H 0 35.182 45.843 4.658 +P43 H22 H22 H H 0 33.560 47.741 4.329 +P43 H25 H25 H H 0 35.698 43.118 10.435 +P43 H26 H26 H H 0 36.907 41.411 11.445 +P43 H27 H27 H H 0 38.339 40.090 10.189 +P43 H28 H28 H H 0 38.580 40.462 7.905 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +P43 C1 C(C[5a]C[5a]O[5a])(CC[6a]) +P43 C2 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|C<4>} +P43 C3 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<3>,2|C<4>,3|H<1>} +P43 C4 C[6a](C[6a]C[6a]H)2(C[6]C[6]2H){1|C<3>,3|C<4>,5|H<1>} +P43 C5 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]C)(H){1|C<3>,2|C<4>,3|H<1>} +P43 C6 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,1|C<4>,1|H<1>} +P43 C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +P43 C8 C(C[6a]C[6a]2)(NHH)(H)2 +P43 N9 N(CC[6a]HH)(H)2 +P43 C10 C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(H){1|N<3>,2|C<3>,6|H<1>} +P43 C11 C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>,3|C<3>} +P43 C12 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,3|H<1>} +P43 N13 N[6](C[6]C[6]HH)2(CC[5a]O){1|C<4>,4|H<1>} +P43 C14 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,3|H<1>} +P43 C15 C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>,3|C<3>} +P43 C16 C(C[5a]C[5a]O[5a])(N[6]C[6]2)(O) +P43 O17 O(CC[5a]N[6]) +P43 C18 C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]O){1|C<2>,1|H<1>} +P43 O19 O[5a](C[5a]C[5a]C)2{2|H<1>} +P43 C20 C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC){1|C<3>,1|H<1>} +P43 C21 C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>} +P43 C22 C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<2>} +P43 C23 C(C[6a]C[6a]2)(CC[5a]) +P43 C24 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CC){1|C<3>,2|H<1>} +P43 C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|H<1>} +P43 C26 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +P43 C27 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|F<1>,1|H<1>} +P43 C28 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +P43 C29 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|C<3>,2|H<1>} +P43 F30 F(C[6a]C[6a]2) +P43 H2 H(C[6a]C[6a]2) +P43 H3 H(C[6a]C[6a]2) +P43 H5 H(C[6a]C[6a]2) +P43 H7 H(C[6a]C[6a]2) +P43 H81C H(CC[6a]HN) +P43 H82C H(CC[6a]HN) +P43 H91N H(NCH) +P43 H92N H(NCH) +P43 H10 H(C[6]C[6a]C[6]2) +P43 H111 H(C[6]C[6]2H) +P43 H112 H(C[6]C[6]2H) +P43 H121 H(C[6]C[6]N[6]H) +P43 H122 H(C[6]C[6]N[6]H) +P43 H141 H(C[6]C[6]N[6]H) +P43 H142 H(C[6]C[6]N[6]H) +P43 H151 H(C[6]C[6]2H) +P43 H152 H(C[6]C[6]2H) +P43 H21 H(C[5a]C[5a]2) +P43 H22 H(C[5a]C[5a]2) +P43 H25 H(C[6a]C[6a]2) +P43 H26 H(C[6a]C[6a]2) +P43 H27 H(C[6a]C[6a]2) +P43 H28 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -P43 C1 C20 SINGLE n 1.425 0.0114 1.425 0.0114 -P43 C1 C23 TRIPLE n 1.196 0.0144 1.196 0.0144 -P43 C2 C3 DOUBLE y 1.386 0.0100 1.386 0.0100 -P43 C2 C7 SINGLE y 1.382 0.0100 1.382 0.0100 -P43 C3 C4 SINGLE y 1.387 0.0100 1.387 0.0100 -P43 C4 C5 DOUBLE y 1.387 0.0100 1.387 0.0100 -P43 C4 C10 SINGLE n 1.515 0.0100 1.515 0.0100 -P43 C5 C6 SINGLE y 1.386 0.0100 1.386 0.0100 -P43 C6 C7 DOUBLE y 1.389 0.0100 1.389 0.0100 -P43 C6 C8 SINGLE n 1.509 0.0100 1.509 0.0100 -P43 C8 N9 SINGLE n 1.467 0.0144 1.467 0.0144 -P43 C10 C11 SINGLE n 1.524 0.0100 1.524 0.0100 -P43 C10 C15 SINGLE n 1.524 0.0100 1.524 0.0100 -P43 C11 C12 SINGLE n 1.513 0.0128 1.513 0.0128 -P43 C12 N13 SINGLE n 1.466 0.0100 1.466 0.0100 -P43 N13 C14 SINGLE n 1.466 0.0100 1.466 0.0100 -P43 N13 C16 SINGLE n 1.343 0.0147 1.343 0.0147 -P43 C14 C15 SINGLE n 1.513 0.0128 1.513 0.0128 -P43 C16 O17 DOUBLE n 1.228 0.0115 1.228 0.0115 -P43 C16 C18 SINGLE n 1.447 0.0200 1.447 0.0200 -P43 C18 O19 SINGLE y 1.373 0.0127 1.373 0.0127 -P43 C18 C22 DOUBLE y 1.350 0.0131 1.350 0.0131 -P43 O19 C20 SINGLE y 1.364 0.0102 1.364 0.0102 -P43 C20 C21 DOUBLE y 1.385 0.0125 1.385 0.0125 -P43 C21 C22 SINGLE y 1.401 0.0152 1.401 0.0152 -P43 C23 C24 SINGLE n 1.437 0.0100 1.437 0.0100 -P43 C24 C25 DOUBLE y 1.393 0.0102 1.393 0.0102 -P43 C24 C29 SINGLE y 1.385 0.0100 1.385 0.0100 -P43 C25 C26 SINGLE y 1.382 0.0100 1.382 0.0100 -P43 C26 C27 DOUBLE y 1.376 0.0124 1.376 0.0124 -P43 C27 C28 SINGLE y 1.378 0.0121 1.378 0.0121 -P43 C28 C29 DOUBLE y 1.371 0.0100 1.371 0.0100 -P43 C29 F30 SINGLE n 1.357 0.0122 1.357 0.0122 -P43 C2 H2 SINGLE n 1.082 0.0130 0.945 0.0132 -P43 C3 H3 SINGLE n 1.082 0.0130 0.946 0.0200 -P43 C5 H5 SINGLE n 1.082 0.0130 0.946 0.0100 -P43 C7 H7 SINGLE n 1.082 0.0130 0.944 0.0174 -P43 C8 H81C SINGLE n 1.089 0.0100 0.985 0.0198 -P43 C8 H82C SINGLE n 1.089 0.0100 0.985 0.0198 -P43 N9 H91N SINGLE n 1.036 0.0160 0.965 0.0200 -P43 N9 H92N SINGLE n 1.036 0.0160 0.965 0.0200 -P43 C10 H10 SINGLE n 1.089 0.0100 0.993 0.0119 -P43 C11 H111 SINGLE n 1.089 0.0100 0.972 0.0100 -P43 C11 H112 SINGLE n 1.089 0.0100 0.972 0.0100 -P43 C12 H121 SINGLE n 1.089 0.0100 0.976 0.0118 -P43 C12 H122 SINGLE n 1.089 0.0100 0.976 0.0118 -P43 C14 H141 SINGLE n 1.089 0.0100 0.976 0.0118 -P43 C14 H142 SINGLE n 1.089 0.0100 0.976 0.0118 -P43 C15 H151 SINGLE n 1.089 0.0100 0.972 0.0100 -P43 C15 H152 SINGLE n 1.089 0.0100 0.972 0.0100 -P43 C21 H21 SINGLE n 1.082 0.0130 0.940 0.0133 -P43 C22 H22 SINGLE n 1.082 0.0130 0.937 0.0166 -P43 C25 H25 SINGLE n 1.082 0.0130 0.942 0.0162 -P43 C26 H26 SINGLE n 1.082 0.0130 0.944 0.0150 -P43 C27 H27 SINGLE n 1.082 0.0130 0.941 0.0200 -P43 C28 H28 SINGLE n 1.082 0.0130 0.942 0.0100 +P43 C1 C20 SINGLE n 1.418 0.0100 1.418 0.0100 +P43 C1 C23 TRIPLE n 1.198 0.0106 1.198 0.0106 +P43 C2 C3 DOUBLE y 1.386 0.0100 1.386 0.0100 +P43 C2 C7 SINGLE y 1.382 0.0138 1.382 0.0138 +P43 C3 C4 SINGLE y 1.392 0.0100 1.392 0.0100 +P43 C4 C5 DOUBLE y 1.391 0.0100 1.391 0.0100 +P43 C4 C10 SINGLE n 1.516 0.0100 1.516 0.0100 +P43 C5 C6 SINGLE y 1.390 0.0100 1.390 0.0100 +P43 C6 C7 DOUBLE y 1.388 0.0100 1.388 0.0100 +P43 C6 C8 SINGLE n 1.507 0.0129 1.507 0.0129 +P43 C8 N9 SINGLE n 1.448 0.0200 1.448 0.0200 +P43 C10 C11 SINGLE n 1.531 0.0100 1.531 0.0100 +P43 C10 C15 SINGLE n 1.531 0.0100 1.531 0.0100 +P43 C11 C12 SINGLE n 1.520 0.0100 1.520 0.0100 +P43 C12 N13 SINGLE n 1.466 0.0100 1.466 0.0100 +P43 N13 C14 SINGLE n 1.466 0.0100 1.466 0.0100 +P43 N13 C16 SINGLE n 1.352 0.0100 1.352 0.0100 +P43 C14 C15 SINGLE n 1.520 0.0100 1.520 0.0100 +P43 C16 O17 DOUBLE n 1.233 0.0100 1.233 0.0100 +P43 C16 C18 SINGLE n 1.465 0.0126 1.465 0.0126 +P43 C18 O19 SINGLE y 1.370 0.0106 1.370 0.0106 +P43 C18 C22 DOUBLE y 1.348 0.0122 1.348 0.0122 +P43 O19 C20 SINGLE y 1.370 0.0122 1.370 0.0122 +P43 C20 C21 DOUBLE y 1.387 0.0200 1.387 0.0200 +P43 C21 C22 SINGLE y 1.401 0.0100 1.401 0.0100 +P43 C23 C24 SINGLE n 1.434 0.0100 1.434 0.0100 +P43 C24 C25 DOUBLE y 1.399 0.0100 1.399 0.0100 +P43 C24 C29 SINGLE y 1.388 0.0100 1.388 0.0100 +P43 C25 C26 SINGLE y 1.382 0.0121 1.382 0.0121 +P43 C26 C27 DOUBLE y 1.376 0.0151 1.376 0.0151 +P43 C27 C28 SINGLE y 1.378 0.0128 1.378 0.0128 +P43 C28 C29 DOUBLE y 1.382 0.0181 1.382 0.0181 +P43 C29 F30 SINGLE n 1.355 0.0153 1.355 0.0153 +P43 C2 H2 SINGLE n 1.085 0.0150 0.945 0.0125 +P43 C3 H3 SINGLE n 1.085 0.0150 0.943 0.0146 +P43 C5 H5 SINGLE n 1.085 0.0150 0.941 0.0130 +P43 C7 H7 SINGLE n 1.085 0.0150 0.944 0.0143 +P43 C8 H81C SINGLE n 1.092 0.0100 0.979 0.0183 +P43 C8 H82C SINGLE n 1.092 0.0100 0.979 0.0183 +P43 N9 H91N SINGLE n 1.018 0.0520 0.902 0.0200 +P43 N9 H92N SINGLE n 1.018 0.0520 0.902 0.0200 +P43 C10 H10 SINGLE n 1.092 0.0100 0.992 0.0107 +P43 C11 H111 SINGLE n 1.092 0.0100 0.977 0.0106 +P43 C11 H112 SINGLE n 1.092 0.0100 0.977 0.0106 +P43 C12 H121 SINGLE n 1.092 0.0100 0.984 0.0107 +P43 C12 H122 SINGLE n 1.092 0.0100 0.984 0.0107 +P43 C14 H141 SINGLE n 1.092 0.0100 0.984 0.0107 +P43 C14 H142 SINGLE n 1.092 0.0100 0.984 0.0107 +P43 C15 H151 SINGLE n 1.092 0.0100 0.977 0.0106 +P43 C15 H152 SINGLE n 1.092 0.0100 0.977 0.0106 +P43 C21 H21 SINGLE n 1.085 0.0150 0.942 0.0176 +P43 C22 H22 SINGLE n 1.085 0.0150 0.942 0.0134 +P43 C25 H25 SINGLE n 1.085 0.0150 0.942 0.0158 +P43 C26 H26 SINGLE n 1.085 0.0150 0.945 0.0183 +P43 C27 H27 SINGLE n 1.085 0.0150 0.944 0.0200 +P43 C28 H28 SINGLE n 1.085 0.0150 0.940 0.0104 loop_ _chem_comp_angle.comp_id @@ -147,102 +206,102 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -P43 C20 C1 C23 177.268 1.79 -P43 C3 C2 C7 120.199 1.50 -P43 C3 C2 H2 119.859 1.50 -P43 C7 C2 H2 119.942 1.50 -P43 C2 C3 C4 120.946 1.50 -P43 C2 C3 H3 119.668 1.50 -P43 C4 C3 H3 119.385 1.50 -P43 C3 C4 C5 118.668 1.50 -P43 C3 C4 C10 120.754 1.50 -P43 C5 C4 C10 120.578 1.53 -P43 C4 C5 C6 121.213 1.50 -P43 C4 C5 H5 119.493 1.50 -P43 C6 C5 H5 119.293 1.50 -P43 C5 C6 C7 118.640 1.50 -P43 C5 C6 C8 120.610 1.50 -P43 C7 C6 C8 120.750 2.59 -P43 C2 C7 C6 120.333 1.50 -P43 C2 C7 H7 119.870 1.50 -P43 C6 C7 H7 119.797 1.50 -P43 C6 C8 N9 112.424 2.20 -P43 C6 C8 H81C 110.855 3.00 -P43 C6 C8 H82C 110.855 3.00 -P43 N9 C8 H81C 107.542 2.93 -P43 N9 C8 H82C 107.542 2.93 -P43 H81C C8 H82C 107.838 1.50 -P43 C8 N9 H91N 104.789 3.00 -P43 C8 N9 H92N 104.789 3.00 -P43 H91N N9 H92N 107.163 3.00 -P43 C4 C10 C11 112.714 2.22 -P43 C4 C10 C15 112.714 2.22 -P43 C4 C10 H10 106.868 1.86 -P43 C11 C10 C15 109.609 1.50 -P43 C11 C10 H10 107.433 1.50 -P43 C15 C10 H10 107.433 1.50 -P43 C10 C11 C12 111.074 1.50 -P43 C10 C11 H111 109.294 1.50 -P43 C10 C11 H112 109.294 1.50 -P43 C12 C11 H111 109.334 1.50 -P43 C12 C11 H112 109.334 1.50 -P43 H111 C11 H112 108.150 1.50 -P43 C11 C12 N13 110.373 1.50 -P43 C11 C12 H121 109.525 1.50 -P43 C11 C12 H122 109.525 1.50 -P43 N13 C12 H121 109.531 1.50 -P43 N13 C12 H122 109.531 1.50 -P43 H121 C12 H122 108.159 1.50 -P43 C12 N13 C14 113.263 1.50 -P43 C12 N13 C16 123.368 3.00 -P43 C14 N13 C16 123.368 3.00 -P43 N13 C14 C15 110.373 1.50 -P43 N13 C14 H141 109.531 1.50 -P43 N13 C14 H142 109.531 1.50 -P43 C15 C14 H141 109.525 1.50 -P43 C15 C14 H142 109.525 1.50 -P43 H141 C14 H142 108.159 1.50 -P43 C10 C15 C14 111.074 1.50 -P43 C10 C15 H151 109.294 1.50 -P43 C10 C15 H152 109.294 1.50 -P43 C14 C15 H151 109.334 1.50 -P43 C14 C15 H152 109.334 1.50 -P43 H151 C15 H152 108.150 1.50 -P43 N13 C16 O17 120.147 1.50 -P43 N13 C16 C18 121.731 3.00 -P43 O17 C16 C18 118.122 1.72 -P43 C16 C18 O19 118.143 2.51 -P43 C16 C18 C22 132.717 3.00 -P43 O19 C18 C22 109.140 1.50 -P43 C18 O19 C20 107.801 2.29 -P43 C1 C20 O19 118.670 1.50 -P43 C1 C20 C21 131.780 1.50 -P43 O19 C20 C21 109.549 1.50 -P43 C20 C21 C22 106.666 1.50 -P43 C20 C21 H21 127.424 2.63 -P43 C22 C21 H21 125.910 1.50 -P43 C18 C22 C21 106.839 1.50 -P43 C18 C22 H22 126.505 1.50 -P43 C21 C22 H22 126.659 1.50 -P43 C1 C23 C24 176.888 1.50 -P43 C23 C24 C25 119.269 1.50 -P43 C23 C24 C29 120.525 1.50 -P43 C25 C24 C29 120.206 1.50 -P43 C24 C25 C26 120.160 1.50 -P43 C24 C25 H25 120.030 1.50 -P43 C26 C25 H25 119.810 1.50 -P43 C25 C26 C27 120.377 1.50 -P43 C25 C26 H26 119.766 1.50 -P43 C27 C26 H26 119.857 1.50 -P43 C26 C27 C28 120.431 1.50 -P43 C26 C27 H27 119.941 1.50 -P43 C28 C27 H27 119.628 1.50 -P43 C27 C28 C29 118.549 1.50 -P43 C27 C28 H28 120.847 1.50 -P43 C29 C28 H28 120.604 1.50 -P43 C24 C29 C28 120.277 1.50 -P43 C24 C29 F30 120.079 1.50 -P43 C28 C29 F30 119.643 1.50 +P43 C20 C1 C23 180.000 3.00 +P43 C3 C2 C7 120.207 1.50 +P43 C3 C2 H2 119.869 1.50 +P43 C7 C2 H2 119.924 1.50 +P43 C2 C3 C4 120.662 1.50 +P43 C2 C3 H3 119.809 1.50 +P43 C4 C3 H3 119.529 1.50 +P43 C3 C4 C5 118.454 1.50 +P43 C3 C4 C10 120.922 2.00 +P43 C5 C4 C10 120.624 2.49 +P43 C4 C5 C6 122.044 1.50 +P43 C4 C5 H5 119.070 1.50 +P43 C6 C5 H5 118.887 1.50 +P43 C5 C6 C7 118.480 1.50 +P43 C5 C6 C8 120.781 2.06 +P43 C7 C6 C8 120.739 3.00 +P43 C2 C7 C6 120.153 1.50 +P43 C2 C7 H7 119.961 1.50 +P43 C6 C7 H7 119.886 1.50 +P43 C6 C8 N9 115.819 3.00 +P43 C6 C8 H81C 108.272 1.50 +P43 C6 C8 H82C 108.272 1.50 +P43 N9 C8 H81C 108.258 1.50 +P43 N9 C8 H82C 108.258 1.50 +P43 H81C C8 H82C 107.434 1.50 +P43 C8 N9 H91N 109.190 1.50 +P43 C8 N9 H92N 109.190 1.50 +P43 H91N N9 H92N 108.471 2.31 +P43 C4 C10 C11 112.793 3.00 +P43 C4 C10 C15 112.793 3.00 +P43 C4 C10 H10 107.107 2.44 +P43 C11 C10 C15 108.048 1.50 +P43 C11 C10 H10 107.421 1.50 +P43 C15 C10 H10 107.421 1.50 +P43 C10 C11 C12 110.391 1.50 +P43 C10 C11 H111 109.411 1.50 +P43 C10 C11 H112 109.411 1.50 +P43 C12 C11 H111 109.440 1.50 +P43 C12 C11 H112 109.440 1.50 +P43 H111 C11 H112 108.096 1.50 +P43 C11 C12 N13 110.432 1.50 +P43 C11 C12 H121 109.508 1.50 +P43 C11 C12 H122 109.508 1.50 +P43 N13 C12 H121 109.676 1.50 +P43 N13 C12 H122 109.676 1.50 +P43 H121 C12 H122 108.220 1.50 +P43 C12 N13 C14 113.337 1.60 +P43 C12 N13 C16 123.331 3.00 +P43 C14 N13 C16 123.331 3.00 +P43 N13 C14 C15 110.432 1.50 +P43 N13 C14 H141 109.676 1.50 +P43 N13 C14 H142 109.676 1.50 +P43 C15 C14 H141 109.508 1.50 +P43 C15 C14 H142 109.508 1.50 +P43 H141 C14 H142 108.220 1.50 +P43 C10 C15 C14 110.391 1.50 +P43 C10 C15 H151 109.411 1.50 +P43 C10 C15 H152 109.411 1.50 +P43 C14 C15 H151 109.440 1.50 +P43 C14 C15 H152 109.440 1.50 +P43 H151 C15 H152 108.096 1.50 +P43 N13 C16 O17 121.420 1.50 +P43 N13 C16 C18 119.047 2.17 +P43 O17 C16 C18 119.533 3.00 +P43 C16 C18 O19 119.868 3.00 +P43 C16 C18 C22 130.819 3.00 +P43 O19 C18 C22 109.313 1.50 +P43 C18 O19 C20 106.802 1.50 +P43 C1 C20 O19 117.700 3.00 +P43 C1 C20 C21 132.102 1.63 +P43 O19 C20 C21 110.198 1.50 +P43 C20 C21 C22 106.535 1.50 +P43 C20 C21 H21 126.687 1.50 +P43 C22 C21 H21 126.778 1.50 +P43 C18 C22 C21 107.152 1.50 +P43 C18 C22 H22 126.304 1.50 +P43 C21 C22 H22 126.544 1.50 +P43 C1 C23 C24 180.000 3.00 +P43 C23 C24 C25 120.208 1.67 +P43 C23 C24 C29 121.344 1.50 +P43 C25 C24 C29 118.447 1.50 +P43 C24 C25 C26 120.165 1.50 +P43 C24 C25 H25 119.877 1.50 +P43 C26 C25 H25 119.958 1.50 +P43 C25 C26 C27 120.260 1.50 +P43 C25 C26 H26 119.815 1.50 +P43 C27 C26 H26 119.925 1.50 +P43 C26 C27 C28 120.336 1.50 +P43 C26 C27 H27 120.000 1.50 +P43 C28 C27 H27 119.661 1.50 +P43 C27 C28 C29 118.428 1.50 +P43 C27 C28 H28 120.936 1.50 +P43 C29 C28 H28 120.636 1.50 +P43 C24 C29 C28 122.368 1.50 +P43 C24 C29 F30 118.790 1.50 +P43 C28 C29 F30 118.842 1.50 loop_ _chem_comp_tor.comp_id @@ -254,37 +313,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -P43 other_tor_1 C23 C1 C20 O19 90.000 10.0 1 -P43 other_tor_3 C20 C1 C23 C24 180.000 10.0 1 -P43 sp3_sp3_10 C10 C11 C12 N13 -60.000 10.0 3 -P43 sp2_sp3_4 C16 N13 C12 C11 180.000 10.0 6 -P43 sp2_sp3_10 C16 N13 C14 C15 180.000 10.0 6 -P43 sp2_sp2_3 O17 C16 N13 C12 0.000 5.0 2 -P43 sp3_sp3_19 N13 C14 C15 C10 60.000 10.0 3 -P43 sp2_sp2_8 O17 C16 C18 O19 180.000 5.0 2 -P43 const_sp2_sp2_2 C16 C18 O19 C20 180.000 5.0 2 -P43 const_59 C16 C18 C22 C21 180.000 10.0 2 -P43 const_sp2_sp2_4 C1 C20 O19 C18 180.000 5.0 2 -P43 const_sp2_sp2_7 C1 C20 C21 C22 180.000 5.0 2 -P43 const_33 C7 C2 C3 C4 0.000 10.0 2 -P43 const_53 C3 C2 C7 C6 0.000 10.0 2 -P43 const_sp2_sp2_9 C20 C21 C22 C18 0.000 5.0 2 -P43 other_tor_4 C1 C23 C24 C25 90.000 10.0 1 -P43 const_15 C23 C24 C25 C26 180.000 10.0 2 -P43 const_64 C23 C24 C29 F30 0.000 10.0 2 -P43 const_17 C24 C25 C26 C27 0.000 10.0 2 -P43 const_21 C25 C26 C27 C28 0.000 10.0 2 -P43 const_25 C26 C27 C28 C29 0.000 10.0 2 -P43 const_30 C27 C28 C29 F30 180.000 10.0 2 -P43 const_37 C2 C3 C4 C5 0.000 10.0 2 -P43 const_41 C3 C4 C5 C6 0.000 10.0 2 -P43 sp2_sp3_14 C3 C4 C10 C11 -90.000 10.0 6 -P43 const_46 C4 C5 C6 C8 180.000 10.0 2 -P43 const_51 C8 C6 C7 C2 180.000 10.0 2 -P43 sp2_sp3_20 C5 C6 C8 N9 -90.000 10.0 6 -P43 sp3_sp3_28 C6 C8 N9 H91N 180.000 10.0 3 -P43 sp3_sp3_7 C4 C10 C11 C12 180.000 10.0 3 -P43 sp3_sp3_37 C4 C10 C15 C14 60.000 10.0 3 +P43 sp3_sp3_1 C10 C11 C12 N13 -60.000 10.0 3 +P43 sp2_sp3_1 C16 N13 C12 C11 180.000 20.0 6 +P43 sp2_sp3_2 C16 N13 C14 C15 180.000 20.0 6 +P43 sp2_sp2_1 O17 C16 N13 C12 0.000 5.0 2 +P43 sp3_sp3_2 N13 C14 C15 C10 60.000 10.0 3 +P43 sp2_sp2_2 O17 C16 C18 O19 180.000 5.0 2 +P43 const_0 C16 C18 O19 C20 180.000 0.0 1 +P43 const_1 C16 C18 C22 C21 180.000 0.0 1 +P43 const_2 C1 C20 O19 C18 180.000 0.0 1 +P43 const_3 C1 C20 C21 C22 180.000 0.0 1 +P43 const_4 C7 C2 C3 C4 0.000 0.0 1 +P43 const_5 C3 C2 C7 C6 0.000 0.0 1 +P43 const_6 C20 C21 C22 C18 0.000 0.0 1 +P43 const_7 C23 C24 C25 C26 180.000 0.0 1 +P43 const_8 C23 C24 C29 F30 0.000 0.0 1 +P43 const_9 C24 C25 C26 C27 0.000 0.0 1 +P43 const_10 C25 C26 C27 C28 0.000 0.0 1 +P43 const_11 C26 C27 C28 C29 0.000 0.0 1 +P43 const_12 C27 C28 C29 F30 180.000 0.0 1 +P43 const_13 C2 C3 C4 C5 0.000 0.0 1 +P43 const_14 C3 C4 C5 C6 0.000 0.0 1 +P43 sp2_sp3_3 C3 C4 C10 C11 -90.000 20.0 6 +P43 const_15 C4 C5 C6 C8 180.000 0.0 1 +P43 const_16 C8 C6 C7 C2 180.000 0.0 1 +P43 sp2_sp3_4 C5 C6 C8 N9 -90.000 20.0 6 +P43 sp3_sp3_3 C6 C8 N9 H91N 180.000 10.0 3 +P43 sp3_sp3_4 C4 C10 C11 C12 180.000 10.0 3 +P43 sp3_sp3_5 C4 C10 C15 C14 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -301,7 +357,7 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -P43 plan-1 C1 0.020 +P43 plan-1 C1 0.020 P43 plan-1 C16 0.020 P43 plan-1 C18 0.020 P43 plan-1 C20 0.020 @@ -311,17 +367,17 @@ P43 plan-1 H21 0.020 P43 plan-1 H22 0.020 P43 plan-1 O19 0.020 P43 plan-2 C10 0.020 -P43 plan-2 C2 0.020 -P43 plan-2 C3 0.020 -P43 plan-2 C4 0.020 -P43 plan-2 C5 0.020 -P43 plan-2 C6 0.020 -P43 plan-2 C7 0.020 -P43 plan-2 C8 0.020 -P43 plan-2 H2 0.020 -P43 plan-2 H3 0.020 -P43 plan-2 H5 0.020 -P43 plan-2 H7 0.020 +P43 plan-2 C2 0.020 +P43 plan-2 C3 0.020 +P43 plan-2 C4 0.020 +P43 plan-2 C5 0.020 +P43 plan-2 C6 0.020 +P43 plan-2 C7 0.020 +P43 plan-2 C8 0.020 +P43 plan-2 H2 0.020 +P43 plan-2 H3 0.020 +P43 plan-2 H5 0.020 +P43 plan-2 H7 0.020 P43 plan-3 C23 0.020 P43 plan-3 C24 0.020 P43 plan-3 C25 0.020 @@ -343,26 +399,55 @@ P43 plan-5 C18 0.020 P43 plan-5 N13 0.020 P43 plan-5 O17 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +P43 ring-1 C10 NO +P43 ring-1 C11 NO +P43 ring-1 C12 NO +P43 ring-1 N13 NO +P43 ring-1 C14 NO +P43 ring-1 C15 NO +P43 ring-2 C18 YES +P43 ring-2 O19 YES +P43 ring-2 C20 YES +P43 ring-2 C21 YES +P43 ring-2 C22 YES +P43 ring-3 C2 YES +P43 ring-3 C3 YES +P43 ring-3 C4 YES +P43 ring-3 C5 YES +P43 ring-3 C6 YES +P43 ring-3 C7 YES +P43 ring-4 C24 YES +P43 ring-4 C25 YES +P43 ring-4 C26 YES +P43 ring-4 C27 YES +P43 ring-4 C28 YES +P43 ring-4 C29 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -P43 SMILES ACDLabs 12.01 O=C(c2oc(C#Cc1ccccc1F)cc2)N4CCC(c3cccc(c3)CN)CC4 -P43 InChI InChI 1.03 InChI=1S/C25H23FN2O2/c26-23-7-2-1-5-20(23)8-9-22-10-11-24(30-22)25(29)28-14-12-19(13-15-28)21-6-3-4-18(16-21)17-27/h1-7,10-11,16,19H,12-15,17,27H2 -P43 InChIKey InChI 1.03 FTLQSQQQFMZPKO-UHFFFAOYSA-N -P43 SMILES_CANONICAL CACTVS 3.385 NCc1cccc(c1)C2CCN(CC2)C(=O)c3oc(cc3)C#Cc4ccccc4F -P43 SMILES CACTVS 3.385 NCc1cccc(c1)C2CCN(CC2)C(=O)c3oc(cc3)C#Cc4ccccc4F -P43 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1ccc(c(c1)C#Cc2ccc(o2)C(=O)N3CCC(CC3)c4cccc(c4)CN)F -P43 SMILES "OpenEye OEToolkits" 1.9.2 c1ccc(c(c1)C#Cc2ccc(o2)C(=O)N3CCC(CC3)c4cccc(c4)CN)F +P43 SMILES ACDLabs 12.01 "O=C(c2oc(C#Cc1ccccc1F)cc2)N4CCC(c3cccc(c3)CN)CC4" +P43 InChI InChI 1.03 "InChI=1S/C25H23FN2O2/c26-23-7-2-1-5-20(23)8-9-22-10-11-24(30-22)25(29)28-14-12-19(13-15-28)21-6-3-4-18(16-21)17-27/h1-7,10-11,16,19H,12-15,17,27H2" +P43 InChIKey InChI 1.03 FTLQSQQQFMZPKO-UHFFFAOYSA-N +P43 SMILES_CANONICAL CACTVS 3.385 "NCc1cccc(c1)C2CCN(CC2)C(=O)c3oc(cc3)C#Cc4ccccc4F" +P43 SMILES CACTVS 3.385 "NCc1cccc(c1)C2CCN(CC2)C(=O)c3oc(cc3)C#Cc4ccccc4F" +P43 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)C#Cc2ccc(o2)C(=O)N3CCC(CC3)c4cccc(c4)CN)F" +P43 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)C#Cc2ccc(o2)C(=O)N3CCC(CC3)c4cccc(c4)CN)F" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -P43 acedrg 243 "dictionary generator" -P43 acedrg_database 11 "data source" -P43 rdkit 2017.03.2 "Chemoinformatics tool" -P43 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +P43 acedrg 326 "dictionary generator" +P43 acedrg_database 12 "data source" +P43 rdkit 2023.03.3 "Chemoinformatics tool" +P43 servalcat 0.4.120 'optimization tool' diff --git a/p/P44.cif b/p/P44.cif index 251d80cb0..754a78608 100644 --- a/p/P44.cif +++ b/p/P44.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,126 +7,180 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -P44 P44 2-(CYCLOHEXYLMETHYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE NON-POLYMER 47 26 . -# +P44 P44 "2-(CYCLOHEXYLMETHYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE" NON-POLYMER 47 26 . + data_comp_P44 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -P44 N01 N NRD5 0 19.986 9.603 19.656 -P44 C02 C CR15 0 20.280 9.786 18.379 -P44 C03 C CR5 0 21.265 8.903 17.937 -P44 C04 C CR56 0 21.582 8.134 19.042 -P44 N05 N NT 0 20.794 8.582 20.057 -P44 N06 N NRD6 0 22.475 7.132 19.159 -P44 C07 C CR6 0 22.524 6.593 20.411 -P44 N08 N NRD6 0 21.770 6.983 21.481 -P44 C09 C CR6 0 20.890 7.994 21.302 -P44 N10 N NH1 0 20.116 8.424 22.324 -P44 C11 C CR6 0 20.080 7.972 23.671 -P44 C12 C CR16 0 19.659 6.683 23.965 -P44 C13 C CR16 0 19.626 6.251 25.284 -P44 C14 C CR16 0 20.006 7.095 26.307 -P44 C15 C CR16 0 20.422 8.377 26.014 -P44 C16 C CR16 0 20.461 8.822 24.699 -P44 N17 N NH1 0 23.407 5.577 20.587 -P44 C18 C CH2 0 23.684 4.913 21.856 -P44 C19 C CH1 0 22.608 3.898 22.232 -P44 C20 C CH2 0 22.680 2.670 21.341 -P44 C21 C CH2 0 21.626 1.629 21.716 -P44 C22 C CH2 0 21.723 1.241 23.181 -P44 C23 C CH2 0 21.664 2.462 24.083 -P44 C24 C CH2 0 22.717 3.498 23.692 -P44 C25 C CSP 0 21.831 8.804 16.638 -P44 N26 N NSP 0 22.275 8.691 15.585 -P44 H02 H H 0 19.864 10.440 17.842 -P44 HN10 H H 0 19.554 9.074 22.138 -P44 H12 H H 0 19.399 6.102 23.269 -P44 H13 H H 0 19.341 5.373 25.480 -P44 H14 H H 0 19.981 6.797 27.202 -P44 H15 H H 0 20.683 8.957 26.710 -P44 H16 H H 0 20.746 9.699 24.504 -P44 HN17 H H 0 23.846 5.294 19.887 -P44 H181 H H 0 23.756 5.585 22.567 -P44 H182 H H 0 24.545 4.449 21.789 -P44 H19 H H 0 21.730 4.319 22.097 -P44 H201 H H 0 22.550 2.940 20.410 -P44 H202 H H 0 23.569 2.270 21.416 -P44 H211 H H 0 21.747 0.829 21.159 -P44 H212 H H 0 20.732 1.992 21.535 -P44 H221 H H 0 22.566 0.763 23.336 -P44 H222 H H 0 20.985 0.635 23.407 -P44 H231 H H 0 21.808 2.186 25.014 -P44 H232 H H 0 20.771 2.868 24.022 -P44 H241 H H 0 22.611 4.293 24.252 -P44 H242 H H 0 23.608 3.131 23.859 +P44 N01 N01 N N20 0 20.136 9.678 19.705 +P44 C02 C02 C CR15 0 20.379 9.886 18.403 +P44 C03 C03 C CR5 0 21.272 8.967 17.941 +P44 C04 C04 C CR56 0 21.603 8.145 19.024 +P44 N05 N05 N NH0 0 20.897 8.595 20.100 +P44 N06 N06 N N20 0 22.435 7.082 19.122 +P44 C07 C07 C CR6 0 22.568 6.518 20.340 +P44 N08 N08 N N20 0 21.895 6.940 21.445 +P44 C09 C09 C CR6 0 21.025 7.951 21.338 +P44 N10 N10 N NH1 0 20.278 8.424 22.383 +P44 C11 C11 C CR6 0 20.019 7.981 23.722 +P44 C12 C12 C CR16 0 20.438 6.749 24.225 +P44 C13 C13 C CR16 0 20.149 6.393 25.532 +P44 C14 C14 C CR16 0 19.459 7.248 26.353 +P44 C15 C15 C CR16 0 19.046 8.466 25.874 +P44 C16 C16 C CR16 0 19.321 8.842 24.569 +P44 N17 N17 N NH1 0 23.425 5.450 20.446 +P44 C18 C18 C CH2 0 23.793 4.731 21.664 +P44 C19 C19 C CH1 0 22.729 3.711 22.122 +P44 C20 C20 C CH2 0 22.760 2.416 21.303 +P44 C21 C21 C CH2 0 21.699 1.390 21.757 +P44 C22 C22 C CH2 0 21.749 1.112 23.257 +P44 C23 C23 C CH2 0 21.759 2.396 24.097 +P44 C24 C24 C CH2 0 22.824 3.405 23.621 +P44 C25 C25 C CSP 0 21.785 8.852 16.621 +P44 N26 N26 N NSP 0 22.198 8.760 15.559 +P44 H02 H02 H H 0 19.985 10.571 17.884 +P44 HN10 HN10 H H 0 19.862 9.167 22.175 +P44 H12 H12 H H 0 20.906 6.151 23.675 +P44 H13 H13 H H 0 20.434 5.556 25.859 +P44 H14 H14 H H 0 19.268 6.999 27.244 +P44 H15 H15 H H 0 18.572 9.055 26.437 +P44 H16 H16 H H 0 19.032 9.681 24.253 +P44 HN17 HN17 H H 0 23.800 5.154 19.717 +P44 H181 H181 H H 0 23.942 5.388 22.379 +P44 H182 H182 H H 0 24.644 4.265 21.511 +P44 H19 H19 H H 0 21.848 4.132 21.966 +P44 H201 H201 H H 0 23.648 2.008 21.376 +P44 H202 H202 H H 0 22.609 2.631 20.359 +P44 H211 H211 H H 0 21.840 0.547 21.270 +P44 H212 H212 H H 0 20.805 1.726 21.522 +P44 H221 H221 H H 0 22.556 0.590 23.460 +P44 H222 H222 H H 0 20.970 0.570 23.509 +P44 H231 H231 H H 0 21.933 2.164 25.037 +P44 H232 H232 H H 0 20.872 2.818 24.052 +P44 H241 H241 H H 0 22.718 4.238 24.125 +P44 H242 H242 H H 0 23.714 3.048 23.823 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +P44 N01 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|N<3>,2|N<2>} +P44 C02 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(H){1|C<3>,1|N<2>} +P44 C03 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)(CN){2|C<3>} +P44 C04 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]){1|H<1>,1|N<2>,2|N<3>} +P44 N05 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]N[6]N){1|C<2>,1|C<3>,1|H<1>} +P44 N06 N[6](C[5a,6]N[5a,6]C[5a])(C[6]N[6]N){1|C<2>,1|N<2>,2|C<3>} +P44 C07 C[6](N[6]C[5a,6])(N[6]C[6])(NCH){1|C<3>,2|N<3>} +P44 N08 N[6](C[6]N[5a,6]N)(C[6]N[6]N){1|C<3>,1|N<2>} +P44 C09 C[6](N[5a,6]C[5a,6]N[5a])(N[6]C[6])(NC[6a]H){1|N<2>,1|N<3>,2|C<3>} +P44 N10 N(C[6]N[5a,6]N[6])(C[6a]C[6a]2)(H) +P44 C11 C[6a](C[6a]C[6a]H)2(NC[6]H){1|C<3>,2|H<1>} +P44 C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +P44 C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +P44 C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +P44 C15 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +P44 C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +P44 N17 N(C[6]N[6]2)(CC[6]HH)(H) +P44 C18 C(C[6]C[6]2H)(NC[6]H)(H)2 +P44 C19 C[6](C[6]C[6]HH)2(CHHN)(H){1|C<4>,4|H<1>} +P44 C20 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>} +P44 C21 C[6](C[6]C[6]HH)2(H)2{2|C<4>,3|H<1>} +P44 C22 C[6](C[6]C[6]HH)2(H)2{1|C<4>,4|H<1>} +P44 C23 C[6](C[6]C[6]HH)2(H)2{2|C<4>,3|H<1>} +P44 C24 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>} +P44 C25 C(C[5a]C[5a,6]C[5a])(N) +P44 N26 N(CC[5a]) +P44 H02 H(C[5a]C[5a]N[5a]) +P44 HN10 H(NC[6a]C[6]) +P44 H12 H(C[6a]C[6a]2) +P44 H13 H(C[6a]C[6a]2) +P44 H14 H(C[6a]C[6a]2) +P44 H15 H(C[6a]C[6a]2) +P44 H16 H(C[6a]C[6a]2) +P44 HN17 H(NC[6]C) +P44 H181 H(CC[6]HN) +P44 H182 H(CC[6]HN) +P44 H19 H(C[6]C[6]2C) +P44 H201 H(C[6]C[6]2H) +P44 H202 H(C[6]C[6]2H) +P44 H211 H(C[6]C[6]2H) +P44 H212 H(C[6]C[6]2H) +P44 H221 H(C[6]C[6]2H) +P44 H222 H(C[6]C[6]2H) +P44 H231 H(C[6]C[6]2H) +P44 H232 H(C[6]C[6]2H) +P44 H241 H(C[6]C[6]2H) +P44 H242 H(C[6]C[6]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -P44 N01 C02 DOUBLE y 1.315 0.0104 1.315 0.0104 -P44 N01 N05 SINGLE y 1.366 0.0181 1.366 0.0181 -P44 C02 C03 SINGLE y 1.371 0.0200 1.371 0.0200 -P44 C03 C25 SINGLE n 1.420 0.0100 1.420 0.0100 -P44 C03 C04 DOUBLE y 1.399 0.0200 1.399 0.0200 -P44 C04 N06 SINGLE y 1.345 0.0116 1.345 0.0116 -P44 C04 N05 SINGLE y 1.372 0.0113 1.372 0.0113 -P44 N05 C09 SINGLE y 1.379 0.0122 1.379 0.0122 -P44 N06 C07 DOUBLE y 1.354 0.0111 1.354 0.0111 -P44 C07 N17 SINGLE n 1.336 0.0200 1.336 0.0200 -P44 C07 N08 SINGLE y 1.354 0.0111 1.354 0.0111 -P44 N08 C09 DOUBLE y 1.337 0.0161 1.337 0.0161 -P44 C09 N10 SINGLE n 1.349 0.0100 1.349 0.0100 -P44 N10 C11 SINGLE n 1.420 0.0100 1.420 0.0100 -P44 C11 C12 DOUBLE y 1.383 0.0100 1.383 0.0100 -P44 C11 C16 SINGLE y 1.383 0.0100 1.383 0.0100 -P44 C12 C13 SINGLE y 1.385 0.0100 1.385 0.0100 -P44 C13 C14 DOUBLE y 1.376 0.0124 1.376 0.0124 -P44 C14 C15 SINGLE y 1.376 0.0112 1.376 0.0112 -P44 C15 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 -P44 N17 C18 SINGLE n 1.456 0.0100 1.456 0.0100 -P44 C18 C19 SINGLE n 1.525 0.0100 1.525 0.0100 -P44 C19 C20 SINGLE n 1.517 0.0103 1.517 0.0103 -P44 C19 C24 SINGLE n 1.517 0.0103 1.517 0.0103 -P44 C20 C21 SINGLE n 1.527 0.0100 1.527 0.0100 -P44 C21 C22 SINGLE n 1.517 0.0112 1.517 0.0112 -P44 C22 C23 SINGLE n 1.516 0.0136 1.516 0.0136 -P44 C23 C24 SINGLE n 1.527 0.0100 1.527 0.0100 -P44 C25 N26 TRIPLE n 1.149 0.0200 1.149 0.0200 -P44 C02 H02 SINGLE n 1.082 0.0130 0.943 0.0179 -P44 N10 HN10 SINGLE n 1.016 0.0100 0.879 0.0200 -P44 C12 H12 SINGLE n 1.082 0.0130 0.943 0.0178 -P44 C13 H13 SINGLE n 1.082 0.0130 0.943 0.0172 -P44 C14 H14 SINGLE n 1.082 0.0130 0.944 0.0161 -P44 C15 H15 SINGLE n 1.082 0.0130 0.943 0.0172 -P44 C16 H16 SINGLE n 1.082 0.0130 0.943 0.0178 -P44 N17 HN17 SINGLE n 1.016 0.0100 0.872 0.0200 -P44 C18 H181 SINGLE n 1.089 0.0100 0.981 0.0200 -P44 C18 H182 SINGLE n 1.089 0.0100 0.981 0.0200 -P44 C19 H19 SINGLE n 1.089 0.0100 0.984 0.0189 -P44 C20 H201 SINGLE n 1.089 0.0100 0.978 0.0143 -P44 C20 H202 SINGLE n 1.089 0.0100 0.978 0.0143 -P44 C21 H211 SINGLE n 1.089 0.0100 0.982 0.0142 -P44 C21 H212 SINGLE n 1.089 0.0100 0.982 0.0142 -P44 C22 H221 SINGLE n 1.089 0.0100 0.981 0.0138 -P44 C22 H222 SINGLE n 1.089 0.0100 0.981 0.0138 -P44 C23 H231 SINGLE n 1.089 0.0100 0.982 0.0142 -P44 C23 H232 SINGLE n 1.089 0.0100 0.982 0.0142 -P44 C24 H241 SINGLE n 1.089 0.0100 0.978 0.0143 -P44 C24 H242 SINGLE n 1.089 0.0100 0.978 0.0143 +P44 N01 C02 DOUBLE y 1.336 0.0200 1.336 0.0200 +P44 N01 N05 SINGLE y 1.380 0.0124 1.380 0.0124 +P44 C02 C03 SINGLE y 1.361 0.0187 1.361 0.0187 +P44 C03 C25 SINGLE n 1.421 0.0100 1.421 0.0100 +P44 C03 C04 DOUBLE y 1.403 0.0200 1.403 0.0200 +P44 C04 N06 SINGLE n 1.350 0.0100 1.350 0.0100 +P44 C04 N05 SINGLE y 1.361 0.0194 1.361 0.0194 +P44 N05 C09 SINGLE n 1.395 0.0136 1.395 0.0136 +P44 N06 C07 DOUBLE n 1.334 0.0187 1.334 0.0187 +P44 C07 N17 SINGLE n 1.347 0.0200 1.347 0.0200 +P44 C07 N08 SINGLE n 1.354 0.0117 1.354 0.0117 +P44 N08 C09 DOUBLE n 1.334 0.0128 1.334 0.0128 +P44 C09 N10 SINGLE n 1.348 0.0182 1.348 0.0182 +P44 N10 C11 SINGLE n 1.419 0.0129 1.419 0.0129 +P44 C11 C12 DOUBLE y 1.386 0.0148 1.386 0.0148 +P44 C11 C16 SINGLE y 1.386 0.0148 1.386 0.0148 +P44 C12 C13 SINGLE y 1.385 0.0100 1.385 0.0100 +P44 C13 C14 DOUBLE y 1.376 0.0151 1.376 0.0151 +P44 C14 C15 SINGLE y 1.376 0.0128 1.376 0.0128 +P44 C15 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 +P44 N17 C18 SINGLE n 1.454 0.0134 1.454 0.0134 +P44 C18 C19 SINGLE n 1.525 0.0157 1.525 0.0157 +P44 C19 C20 SINGLE n 1.519 0.0113 1.519 0.0113 +P44 C19 C24 SINGLE n 1.519 0.0113 1.519 0.0113 +P44 C20 C21 SINGLE n 1.525 0.0173 1.525 0.0173 +P44 C21 C22 SINGLE n 1.515 0.0150 1.515 0.0150 +P44 C22 C23 SINGLE n 1.515 0.0198 1.515 0.0198 +P44 C23 C24 SINGLE n 1.525 0.0173 1.525 0.0173 +P44 C25 N26 TRIPLE n 1.143 0.0100 1.143 0.0100 +P44 C02 H02 SINGLE n 1.085 0.0150 0.946 0.0200 +P44 N10 HN10 SINGLE n 1.013 0.0120 0.873 0.0200 +P44 C12 H12 SINGLE n 1.085 0.0150 0.942 0.0189 +P44 C13 H13 SINGLE n 1.085 0.0150 0.943 0.0182 +P44 C14 H14 SINGLE n 1.085 0.0150 0.944 0.0170 +P44 C15 H15 SINGLE n 1.085 0.0150 0.943 0.0182 +P44 C16 H16 SINGLE n 1.085 0.0150 0.942 0.0189 +P44 N17 HN17 SINGLE n 1.013 0.0120 0.870 0.0200 +P44 C18 H181 SINGLE n 1.092 0.0100 0.980 0.0183 +P44 C18 H182 SINGLE n 1.092 0.0100 0.980 0.0183 +P44 C19 H19 SINGLE n 1.092 0.0100 0.987 0.0165 +P44 C20 H201 SINGLE n 1.092 0.0100 0.979 0.0138 +P44 C20 H202 SINGLE n 1.092 0.0100 0.979 0.0138 +P44 C21 H211 SINGLE n 1.092 0.0100 0.983 0.0126 +P44 C21 H212 SINGLE n 1.092 0.0100 0.983 0.0126 +P44 C22 H221 SINGLE n 1.092 0.0100 0.982 0.0143 +P44 C22 H222 SINGLE n 1.092 0.0100 0.982 0.0143 +P44 C23 H231 SINGLE n 1.092 0.0100 0.983 0.0126 +P44 C23 H232 SINGLE n 1.092 0.0100 0.983 0.0126 +P44 C24 H241 SINGLE n 1.092 0.0100 0.979 0.0138 +P44 C24 H242 SINGLE n 1.092 0.0100 0.979 0.0138 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -135,94 +188,95 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -P44 C02 N01 N05 104.585 1.50 -P44 N01 C02 C03 110.501 1.50 -P44 N01 C02 H02 123.743 1.55 -P44 C03 C02 H02 125.756 2.15 -P44 C02 C03 C25 127.628 1.90 -P44 C02 C03 C04 105.990 1.50 -P44 C25 C03 C04 126.382 2.25 -P44 C03 C04 N06 127.237 1.50 -P44 C03 C04 N05 109.176 1.50 -P44 N06 C04 N05 123.587 1.50 -P44 N01 N05 C04 111.210 1.50 -P44 N01 N05 C09 109.471 3.00 -P44 C04 N05 C09 109.471 3.00 -P44 C04 N06 C07 112.140 1.50 -P44 N06 C07 N17 117.661 1.93 -P44 N06 C07 N08 124.679 1.66 -P44 N17 C07 N08 117.661 1.93 -P44 C07 N08 C09 115.679 1.50 -P44 N05 C09 N08 120.361 3.00 -P44 N05 C09 N10 120.361 3.00 -P44 N08 C09 N10 119.279 3.00 -P44 C09 N10 C11 127.312 3.00 -P44 C09 N10 HN10 116.557 2.90 -P44 C11 N10 HN10 116.131 2.79 -P44 N10 C11 C12 120.344 2.62 -P44 N10 C11 C16 120.344 2.62 -P44 C12 C11 C16 119.312 1.50 -P44 C11 C12 C13 119.616 1.50 -P44 C11 C12 H12 120.086 1.50 -P44 C13 C12 H12 120.298 1.50 -P44 C12 C13 C14 120.688 1.50 -P44 C12 C13 H13 119.515 1.50 -P44 C14 C13 H13 119.797 1.50 -P44 C13 C14 C15 120.080 1.50 -P44 C13 C14 H14 119.960 1.50 -P44 C15 C14 H14 119.960 1.50 -P44 C14 C15 C16 120.688 1.50 -P44 C14 C15 H15 119.797 1.50 -P44 C16 C15 H15 119.515 1.50 -P44 C11 C16 C15 119.616 1.50 -P44 C11 C16 H16 120.086 1.50 -P44 C15 C16 H16 120.298 1.50 -P44 C07 N17 C18 122.287 2.31 -P44 C07 N17 HN17 119.087 2.47 -P44 C18 N17 HN17 118.626 1.91 -P44 N17 C18 C19 112.102 2.36 -P44 N17 C18 H181 109.052 1.50 -P44 N17 C18 H182 109.052 1.50 -P44 C19 C18 H181 109.001 1.50 -P44 C19 C18 H182 109.001 1.50 -P44 H181 C18 H182 108.244 1.51 -P44 C18 C19 C20 111.055 1.50 -P44 C18 C19 C24 111.055 1.50 -P44 C18 C19 H19 108.010 1.50 -P44 C20 C19 C24 110.158 1.50 -P44 C20 C19 H19 108.010 1.50 -P44 C24 C19 H19 108.010 1.50 -P44 C19 C20 C21 111.907 1.50 -P44 C19 C20 H201 109.246 1.50 -P44 C19 C20 H202 109.246 1.50 -P44 C21 C20 H201 109.267 1.50 -P44 C21 C20 H202 109.267 1.50 -P44 H201 C20 H202 107.919 1.50 -P44 C20 C21 C22 111.360 1.50 -P44 C20 C21 H211 109.388 1.50 -P44 C20 C21 H212 109.388 1.50 -P44 C22 C21 H211 109.386 1.50 -P44 C22 C21 H212 109.386 1.50 -P44 H211 C21 H212 108.036 1.50 -P44 C21 C22 C23 111.038 1.50 -P44 C21 C22 H221 109.386 1.50 -P44 C21 C22 H222 109.386 1.50 -P44 C23 C22 H221 109.386 1.50 -P44 C23 C22 H222 109.386 1.50 -P44 H221 C22 H222 108.036 1.50 -P44 C22 C23 C24 111.360 1.50 -P44 C22 C23 H231 109.386 1.50 -P44 C22 C23 H232 109.386 1.50 -P44 C24 C23 H231 109.388 1.50 -P44 C24 C23 H232 109.388 1.50 -P44 H231 C23 H232 108.036 1.50 -P44 C19 C24 C23 111.907 1.50 -P44 C19 C24 H241 109.246 1.50 -P44 C19 C24 H242 109.246 1.50 -P44 C23 C24 H241 109.267 1.50 -P44 C23 C24 H242 109.267 1.50 -P44 H241 C24 H242 107.919 1.50 -P44 C03 C25 N26 178.257 1.50 +P44 C02 N01 N05 106.359 3.00 +P44 N01 C02 C03 109.593 3.00 +P44 N01 C02 H02 124.881 1.50 +P44 C03 C02 H02 125.526 3.00 +P44 C02 C03 C25 127.013 3.00 +P44 C02 C03 C04 107.494 3.00 +P44 C25 C03 C04 125.493 3.00 +P44 C03 C04 N06 131.284 3.00 +P44 C03 C04 N05 107.633 1.50 +P44 N06 C04 N05 121.083 3.00 +P44 N01 N05 C04 108.921 2.28 +P44 N01 N05 C09 130.427 3.00 +P44 C04 N05 C09 120.652 3.00 +P44 C04 N06 C07 115.745 1.50 +P44 N06 C07 N17 117.912 3.00 +P44 N06 C07 N08 124.822 3.00 +P44 N17 C07 N08 117.266 2.08 +P44 C07 N08 C09 117.861 1.77 +P44 N05 C09 N08 119.838 3.00 +P44 N05 C09 N10 118.814 3.00 +P44 N08 C09 N10 121.348 3.00 +P44 C09 N10 C11 127.445 3.00 +P44 C09 N10 HN10 116.689 3.00 +P44 C11 N10 HN10 115.867 3.00 +P44 N10 C11 C12 120.391 3.00 +P44 N10 C11 C16 120.391 3.00 +P44 C12 C11 C16 119.218 1.50 +P44 C11 C12 C13 119.692 1.50 +P44 C11 C12 H12 120.047 1.50 +P44 C13 C12 H12 120.262 1.50 +P44 C12 C13 C14 120.667 1.50 +P44 C12 C13 H13 119.515 1.50 +P44 C14 C13 H13 119.818 1.50 +P44 C13 C14 C15 120.065 1.50 +P44 C13 C14 H14 119.968 1.50 +P44 C15 C14 H14 119.968 1.50 +P44 C14 C15 C16 120.667 1.50 +P44 C14 C15 H15 119.818 1.50 +P44 C16 C15 H15 119.515 1.50 +P44 C11 C16 C15 119.692 1.50 +P44 C11 C16 H16 120.047 1.50 +P44 C15 C16 H16 120.262 1.50 +P44 C07 N17 C18 122.457 3.00 +P44 C07 N17 HN17 118.569 1.50 +P44 C18 N17 HN17 118.975 3.00 +P44 N17 C18 C19 112.240 3.00 +P44 N17 C18 H181 109.063 1.50 +P44 N17 C18 H182 109.063 1.50 +P44 C19 C18 H181 109.139 1.50 +P44 C19 C18 H182 109.139 1.50 +P44 H181 C18 H182 108.094 1.52 +P44 C18 C19 C20 111.204 2.78 +P44 C18 C19 C24 111.204 2.78 +P44 C18 C19 H19 107.864 1.50 +P44 C20 C19 C24 110.195 1.50 +P44 C20 C19 H19 107.903 1.50 +P44 C24 C19 H19 107.903 1.50 +P44 C19 C20 C21 111.879 1.50 +P44 C19 C20 H201 109.216 1.50 +P44 C19 C20 H202 109.216 1.50 +P44 C21 C20 H201 109.268 1.50 +P44 C21 C20 H202 109.268 1.50 +P44 H201 C20 H202 107.916 1.50 +P44 C20 C21 C22 111.387 2.17 +P44 C20 C21 H211 109.341 1.50 +P44 C20 C21 H212 109.341 1.50 +P44 C22 C21 H211 109.360 1.50 +P44 C22 C21 H212 109.360 1.50 +P44 H211 C21 H212 108.037 1.50 +P44 C21 C22 C23 111.147 2.99 +P44 C21 C22 H221 109.360 1.50 +P44 C21 C22 H222 109.360 1.50 +P44 C23 C22 H221 109.360 1.50 +P44 C23 C22 H222 109.360 1.50 +P44 H221 C22 H222 108.037 1.50 +P44 C22 C23 C24 111.387 2.17 +P44 C22 C23 H231 109.360 1.50 +P44 C22 C23 H232 109.360 1.50 +P44 C24 C23 H231 109.341 1.50 +P44 C24 C23 H232 109.341 1.50 +P44 H231 C23 H232 108.037 1.50 +P44 C19 C24 C23 111.879 1.50 +P44 C19 C24 H241 109.216 1.50 +P44 C19 C24 H242 109.216 1.50 +P44 C23 C24 H241 109.268 1.50 +P44 C23 C24 H242 109.268 1.50 +P44 H241 C24 H242 107.916 1.50 +P44 C03 C25 N26 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -233,34 +287,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -P44 const_sp2_sp2_1 C03 C02 N01 N05 0.000 5.0 2 -P44 const_35 C02 N01 N05 C04 0.000 10.0 2 -P44 const_17 N10 C11 C12 C13 180.000 10.0 2 -P44 const_39 N10 C11 C16 C15 180.000 10.0 2 -P44 const_19 C11 C12 C13 C14 0.000 10.0 2 -P44 const_23 C12 C13 C14 C15 0.000 10.0 2 -P44 const_27 C13 C14 C15 C16 0.000 10.0 2 -P44 const_31 C14 C15 C16 C11 0.000 10.0 2 -P44 sp2_sp3_2 C07 N17 C18 C19 120.000 10.0 6 -P44 sp3_sp3_47 N17 C18 C19 C20 -60.000 10.0 3 -P44 sp3_sp3_7 C18 C19 C20 C21 180.000 10.0 3 -P44 sp3_sp3_58 C18 C19 C24 C23 60.000 10.0 3 -P44 sp3_sp3_10 C19 C20 C21 C22 -60.000 10.0 3 -P44 const_sp2_sp2_4 N01 C02 C03 C25 180.000 5.0 2 -P44 sp3_sp3_19 C20 C21 C22 C23 60.000 10.0 3 -P44 sp3_sp3_28 C21 C22 C23 C24 -60.000 10.0 3 -P44 sp3_sp3_37 C22 C23 C24 C19 60.000 10.0 3 -P44 other_tor_1 N26 C25 C03 C02 90.000 10.0 1 -P44 const_10 C25 C03 C04 N06 0.000 10.0 2 -P44 const_11 C03 C04 N05 N01 0.000 10.0 2 -P44 sp2_sp2_2 C03 C04 N06 C07 180.000 5.0 2 -P44 sp2_sp2_12 N10 C09 N05 N01 0.000 5.0 2 -P44 sp2_sp2_4 N17 C07 N06 C04 180.000 5.0 2 -P44 sp2_sp2_13 N06 C07 N17 C18 180.000 5.0 2 -P44 sp2_sp2_6 N17 C07 N08 C09 180.000 5.0 2 -P44 sp2_sp2_8 N10 C09 N08 C07 180.000 5.0 2 -P44 sp2_sp2_17 N05 C09 N10 C11 180.000 5.0 2 -P44 sp2_sp2_21 C12 C11 N10 C09 180.000 5.0 2 +P44 const_0 C03 C02 N01 N05 0.000 0.0 1 +P44 const_1 C02 N01 N05 C04 0.000 0.0 1 +P44 const_2 N10 C11 C12 C13 180.000 0.0 1 +P44 const_3 N10 C11 C16 C15 180.000 0.0 1 +P44 const_4 C11 C12 C13 C14 0.000 0.0 1 +P44 const_5 C12 C13 C14 C15 0.000 0.0 1 +P44 const_6 C13 C14 C15 C16 0.000 0.0 1 +P44 const_7 C14 C15 C16 C11 0.000 0.0 1 +P44 sp2_sp3_1 C07 N17 C18 C19 120.000 20.0 6 +P44 sp3_sp3_1 N17 C18 C19 C20 -60.000 10.0 3 +P44 sp3_sp3_2 C18 C19 C20 C21 180.000 10.0 3 +P44 sp3_sp3_3 C18 C19 C24 C23 60.000 10.0 3 +P44 sp3_sp3_4 C19 C20 C21 C22 -60.000 10.0 3 +P44 const_8 N01 C02 C03 C25 180.000 0.0 1 +P44 sp3_sp3_5 C20 C21 C22 C23 60.000 10.0 3 +P44 sp3_sp3_6 C21 C22 C23 C24 -60.000 10.0 3 +P44 sp3_sp3_7 C22 C23 C24 C19 60.000 10.0 3 +P44 const_9 C25 C03 C04 N06 0.000 0.0 1 +P44 const_10 C03 C04 N05 N01 0.000 0.0 1 +P44 sp2_sp2_1 C03 C04 N06 C07 180.000 5.0 1 +P44 sp2_sp2_2 N10 C09 N05 N01 0.000 5.0 1 +P44 sp2_sp2_3 N17 C07 N06 C04 180.000 5.0 1 +P44 sp2_sp2_4 N06 C07 N17 C18 180.000 5.0 2 +P44 sp2_sp2_5 N17 C07 N08 C09 180.000 5.0 1 +P44 sp2_sp2_6 N10 C09 N08 C07 180.000 5.0 1 +P44 sp2_sp2_7 N05 C09 N10 C11 180.000 5.0 2 +P44 sp2_sp2_8 C12 C11 N10 C09 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -269,64 +323,100 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -P44 chir_1 C19 C18 C20 C24 both +P44 chir_1 C19 C18 C20 C24 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -P44 plan-1 C02 0.020 -P44 plan-1 C03 0.020 -P44 plan-1 C04 0.020 -P44 plan-1 C07 0.020 -P44 plan-1 C09 0.020 -P44 plan-1 C25 0.020 -P44 plan-1 H02 0.020 -P44 plan-1 N01 0.020 -P44 plan-1 N05 0.020 -P44 plan-1 N06 0.020 -P44 plan-1 N08 0.020 -P44 plan-1 N10 0.020 -P44 plan-1 N17 0.020 -P44 plan-2 C11 0.020 -P44 plan-2 C12 0.020 -P44 plan-2 C13 0.020 -P44 plan-2 C14 0.020 -P44 plan-2 C15 0.020 -P44 plan-2 C16 0.020 -P44 plan-2 H12 0.020 -P44 plan-2 H13 0.020 -P44 plan-2 H14 0.020 -P44 plan-2 H15 0.020 -P44 plan-2 H16 0.020 -P44 plan-2 N10 0.020 -P44 plan-3 C09 0.020 -P44 plan-3 C11 0.020 -P44 plan-3 HN10 0.020 -P44 plan-3 N10 0.020 -P44 plan-4 C07 0.020 -P44 plan-4 C18 0.020 -P44 plan-4 HN17 0.020 -P44 plan-4 N17 0.020 +P44 plan-1 C02 0.020 +P44 plan-1 C03 0.020 +P44 plan-1 C04 0.020 +P44 plan-1 C09 0.020 +P44 plan-1 C25 0.020 +P44 plan-1 H02 0.020 +P44 plan-1 N01 0.020 +P44 plan-1 N05 0.020 +P44 plan-1 N06 0.020 +P44 plan-2 C11 0.020 +P44 plan-2 C12 0.020 +P44 plan-2 C13 0.020 +P44 plan-2 C14 0.020 +P44 plan-2 C15 0.020 +P44 plan-2 C16 0.020 +P44 plan-2 H12 0.020 +P44 plan-2 H13 0.020 +P44 plan-2 H14 0.020 +P44 plan-2 H15 0.020 +P44 plan-2 H16 0.020 +P44 plan-2 N10 0.020 +P44 plan-3 C07 0.020 +P44 plan-3 N06 0.020 +P44 plan-3 N08 0.020 +P44 plan-3 N17 0.020 +P44 plan-4 C09 0.020 +P44 plan-4 N05 0.020 +P44 plan-4 N08 0.020 +P44 plan-4 N10 0.020 +P44 plan-5 C09 0.020 +P44 plan-5 C11 0.020 +P44 plan-5 HN10 0.020 +P44 plan-5 N10 0.020 +P44 plan-6 C07 0.020 +P44 plan-6 C18 0.020 +P44 plan-6 HN17 0.020 +P44 plan-6 N17 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +P44 ring-1 N01 YES +P44 ring-1 C02 YES +P44 ring-1 C03 YES +P44 ring-1 C04 YES +P44 ring-1 N05 YES +P44 ring-2 C11 YES +P44 ring-2 C12 YES +P44 ring-2 C13 YES +P44 ring-2 C14 YES +P44 ring-2 C15 YES +P44 ring-2 C16 YES +P44 ring-3 C19 NO +P44 ring-3 C20 NO +P44 ring-3 C21 NO +P44 ring-3 C22 NO +P44 ring-3 C23 NO +P44 ring-3 C24 NO +P44 ring-4 C04 NO +P44 ring-4 N05 NO +P44 ring-4 N06 NO +P44 ring-4 C07 NO +P44 ring-4 N08 NO +P44 ring-4 C09 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -P44 SMILES ACDLabs 10.04 N#Cc4cnn1c4nc(nc1Nc2ccccc2)NCC3CCCCC3 -P44 SMILES_CANONICAL CACTVS 3.341 N#Cc1cnn2c(Nc3ccccc3)nc(NCC4CCCCC4)nc12 -P44 SMILES CACTVS 3.341 N#Cc1cnn2c(Nc3ccccc3)nc(NCC4CCCCC4)nc12 -P44 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)Nc2nc(nc3n2ncc3C#N)NCC4CCCCC4 -P44 SMILES "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)Nc2nc(nc3n2ncc3C#N)NCC4CCCCC4 -P44 InChI InChI 1.03 InChI=1S/C19H21N7/c20-11-15-13-22-26-17(15)24-18(21-12-14-7-3-1-4-8-14)25-19(26)23-16-9-5-2-6-10-16/h2,5-6,9-10,13-14H,1,3-4,7-8,12H2,(H2,21,23,24,25) -P44 InChIKey InChI 1.03 NCVMTHVSAJMOPI-UHFFFAOYSA-N +P44 SMILES ACDLabs 10.04 "N#Cc4cnn1c4nc(nc1Nc2ccccc2)NCC3CCCCC3" +P44 SMILES_CANONICAL CACTVS 3.341 "N#Cc1cnn2c(Nc3ccccc3)nc(NCC4CCCCC4)nc12" +P44 SMILES CACTVS 3.341 "N#Cc1cnn2c(Nc3ccccc3)nc(NCC4CCCCC4)nc12" +P44 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Nc2nc(nc3n2ncc3C#N)NCC4CCCCC4" +P44 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Nc2nc(nc3n2ncc3C#N)NCC4CCCCC4" +P44 InChI InChI 1.03 "InChI=1S/C19H21N7/c20-11-15-13-22-26-17(15)24-18(21-12-14-7-3-1-4-8-14)25-19(26)23-16-9-5-2-6-10-16/h2,5-6,9-10,13-14H,1,3-4,7-8,12H2,(H2,21,23,24,25)" +P44 InChIKey InChI 1.03 NCVMTHVSAJMOPI-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -P44 acedrg 243 "dictionary generator" -P44 acedrg_database 11 "data source" -P44 rdkit 2017.03.2 "Chemoinformatics tool" -P44 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +P44 acedrg 326 "dictionary generator" +P44 acedrg_database 12 "data source" +P44 rdkit 2023.03.3 "Chemoinformatics tool" +P44 servalcat 0.4.120 'optimization tool' diff --git a/p/P45.cif b/p/P45.cif index 230233d45..387422eb9 100644 --- a/p/P45.cif +++ b/p/P45.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,114 +7,162 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -P45 P45 2-(4-CHLOROBENZYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE NON-POLYMER 41 27 . -# +P45 P45 "2-(4-CHLOROBENZYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE" NON-POLYMER 41 27 . + data_comp_P45 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -P45 N01 N NRD5 0 19.824 9.323 19.808 -P45 C02 C CR15 0 20.021 9.432 18.505 -P45 C03 C CR5 0 21.051 8.603 18.060 -P45 C04 C CR56 0 21.501 7.949 19.193 -P45 N05 N NT 0 20.741 8.406 20.224 -P45 N06 N NRD6 0 22.485 7.036 19.320 -P45 C07 C CR6 0 22.656 6.597 20.601 -P45 N08 N NRD6 0 21.940 7.007 21.690 -P45 C09 C CR6 0 20.965 7.924 21.499 -P45 N10 N NH1 0 20.221 8.365 22.538 -P45 C11 C CR6 0 20.225 7.921 23.888 -P45 C12 C CR16 0 19.839 6.625 24.198 -P45 C13 C CR16 0 19.845 6.201 25.520 -P45 C14 C CR16 0 20.232 7.059 26.529 -P45 C15 C CR16 0 20.616 8.347 26.219 -P45 C16 C CR16 0 20.614 8.785 24.901 -P45 N17 N NH1 0 23.636 5.679 20.789 -P45 C18 C CH2 0 23.838 4.907 22.005 -P45 C19 C CR6 0 22.754 3.888 22.280 -P45 C20 C CR16 0 22.084 3.866 23.498 -P45 C21 C CR16 0 21.086 2.927 23.755 -P45 C22 C CR6 0 20.766 2.006 22.782 -P45 C23 C CR16 0 21.411 2.000 21.566 -P45 C24 C CR16 0 22.407 2.945 21.321 -P45 C25 C CSP 0 21.543 8.452 16.737 -P45 N26 N NSP 0 21.979 8.341 15.679 -P45 CL27 CL CL 0 19.521 0.830 23.095 -P45 H02 H H 0 19.517 10.006 17.952 -P45 HN10 H H 0 19.656 9.016 22.363 -P45 H12 H H 0 19.573 6.035 23.512 -P45 H13 H H 0 19.582 5.319 25.728 -P45 H14 H H 0 20.235 6.766 27.426 -P45 H15 H H 0 20.881 8.937 26.905 -P45 H16 H H 0 20.877 9.666 24.694 -P45 HN17 H H 0 24.188 5.542 20.139 -P45 H181 H H 0 23.902 5.521 22.764 -P45 H182 H H 0 24.694 4.439 21.936 -P45 H20 H H 0 22.305 4.498 24.162 -P45 H21 H H 0 20.638 2.921 24.580 -P45 H23 H H 0 21.184 1.367 20.910 -P45 H24 H H 0 22.852 2.943 20.490 +P45 N01 N01 N N20 0 20.078 9.523 19.828 +P45 C02 C02 C CR15 0 20.318 9.740 18.528 +P45 C03 C03 C CR5 0 21.257 8.864 18.073 +P45 C04 C04 C CR56 0 21.617 8.059 19.160 +P45 N05 N05 N NH0 0 20.885 8.476 20.231 +P45 N06 N06 N N20 0 22.498 7.039 19.268 +P45 C07 C07 C CR6 0 22.627 6.466 20.482 +P45 N08 N08 N N20 0 21.927 6.849 21.584 +P45 C09 C09 C CR6 0 21.035 7.844 21.474 +P45 N10 N10 N NH1 0 20.269 8.322 22.505 +P45 C11 C11 C CR6 0 20.015 7.920 23.857 +P45 C12 C12 C CR16 0 20.476 6.722 24.398 +P45 C13 C13 C CR16 0 20.197 6.395 25.714 +P45 C14 C14 C CR16 0 19.473 7.249 26.508 +P45 C15 C15 C CR16 0 19.019 8.437 25.990 +P45 C16 C16 C CR16 0 19.285 8.782 24.675 +P45 N17 N17 N NH1 0 23.528 5.441 20.579 +P45 C18 C18 C CH2 0 23.859 4.665 21.770 +P45 C19 C19 C CR6 0 22.781 3.706 22.220 +P45 C20 C20 C CR16 0 22.431 3.604 23.562 +P45 C21 C21 C CR16 0 21.445 2.728 23.980 +P45 C22 C22 C CR6 0 20.813 1.939 23.050 +P45 C23 C23 C CR16 0 21.139 2.007 21.717 +P45 C24 C24 C CR16 0 22.124 2.887 21.309 +P45 C25 C25 C CSP 0 21.783 8.770 16.756 +P45 N26 N26 N NSP 0 22.205 8.694 15.697 +P45 CL27 CL27 CL CL 0 19.576 0.831 23.571 +P45 H02 H02 H H 0 19.896 10.405 18.005 +P45 HN10 HN10 H H 0 19.828 9.043 22.274 +P45 H12 H12 H H 0 20.966 6.127 23.867 +P45 H13 H13 H H 0 20.510 5.579 26.067 +P45 H14 H14 H H 0 19.289 7.021 27.405 +P45 H15 H15 H H 0 18.522 9.026 26.534 +P45 H16 H16 H H 0 18.967 9.600 24.333 +P45 HN17 HN17 H H 0 23.967 5.207 19.864 +P45 H181 H181 H H 0 24.060 5.288 22.500 +P45 H182 H182 H H 0 24.675 4.153 21.591 +P45 H20 H20 H H 0 22.864 4.150 24.199 +P45 H21 H21 H H 0 21.213 2.671 24.888 +P45 H23 H23 H H 0 20.699 1.462 21.092 +P45 H24 H24 H H 0 22.349 2.937 20.393 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +P45 N01 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|N<3>,2|N<2>} +P45 C02 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(H){1|C<3>,1|N<2>} +P45 C03 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)(CN){2|C<3>} +P45 C04 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]){1|H<1>,1|N<2>,2|N<3>} +P45 N05 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]N[6]N){1|C<2>,1|C<3>,1|H<1>} +P45 N06 N[6](C[5a,6]N[5a,6]C[5a])(C[6]N[6]N){1|C<2>,1|N<2>,2|C<3>} +P45 C07 C[6](N[6]C[5a,6])(N[6]C[6])(NCH){1|C<3>,2|N<3>} +P45 N08 N[6](C[6]N[5a,6]N)(C[6]N[6]N){1|C<3>,1|N<2>} +P45 C09 C[6](N[5a,6]C[5a,6]N[5a])(N[6]C[6])(NC[6a]H){1|N<2>,1|N<3>,2|C<3>} +P45 N10 N(C[6]N[5a,6]N[6])(C[6a]C[6a]2)(H) +P45 C11 C[6a](C[6a]C[6a]H)2(NC[6]H){1|C<3>,2|H<1>} +P45 C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +P45 C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +P45 C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +P45 C15 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +P45 C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +P45 N17 N(C[6]N[6]2)(CC[6a]HH)(H) +P45 C18 C(C[6a]C[6a]2)(NC[6]H)(H)2 +P45 C19 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +P45 C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|H<1>} +P45 C21 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +P45 C22 C[6a](C[6a]C[6a]H)2(Cl){1|C<3>,2|H<1>} +P45 C23 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +P45 C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|H<1>} +P45 C25 C(C[5a]C[5a,6]C[5a])(N) +P45 N26 N(CC[5a]) +P45 CL27 Cl(C[6a]C[6a]2) +P45 H02 H(C[5a]C[5a]N[5a]) +P45 HN10 H(NC[6a]C[6]) +P45 H12 H(C[6a]C[6a]2) +P45 H13 H(C[6a]C[6a]2) +P45 H14 H(C[6a]C[6a]2) +P45 H15 H(C[6a]C[6a]2) +P45 H16 H(C[6a]C[6a]2) +P45 HN17 H(NC[6]C) +P45 H181 H(CC[6a]HN) +P45 H182 H(CC[6a]HN) +P45 H20 H(C[6a]C[6a]2) +P45 H21 H(C[6a]C[6a]2) +P45 H23 H(C[6a]C[6a]2) +P45 H24 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -P45 N01 C02 DOUBLE y 1.315 0.0104 1.315 0.0104 -P45 N01 N05 SINGLE y 1.366 0.0181 1.366 0.0181 -P45 C02 C03 SINGLE y 1.371 0.0200 1.371 0.0200 -P45 C03 C25 SINGLE n 1.420 0.0100 1.420 0.0100 -P45 C03 C04 DOUBLE y 1.399 0.0200 1.399 0.0200 -P45 C04 N06 SINGLE y 1.345 0.0116 1.345 0.0116 -P45 C04 N05 SINGLE y 1.372 0.0113 1.372 0.0113 -P45 N05 C09 SINGLE y 1.379 0.0122 1.379 0.0122 -P45 N06 C07 DOUBLE y 1.354 0.0111 1.354 0.0111 -P45 C07 N17 SINGLE n 1.336 0.0200 1.336 0.0200 -P45 C07 N08 SINGLE y 1.354 0.0111 1.354 0.0111 -P45 N08 C09 DOUBLE y 1.337 0.0161 1.337 0.0161 -P45 C09 N10 SINGLE n 1.349 0.0100 1.349 0.0100 -P45 N10 C11 SINGLE n 1.420 0.0100 1.420 0.0100 -P45 C11 C12 DOUBLE y 1.383 0.0100 1.383 0.0100 -P45 C11 C16 SINGLE y 1.383 0.0100 1.383 0.0100 -P45 C12 C13 SINGLE y 1.385 0.0100 1.385 0.0100 -P45 C13 C14 DOUBLE y 1.376 0.0124 1.376 0.0124 -P45 C14 C15 SINGLE y 1.376 0.0112 1.376 0.0112 -P45 C15 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 -P45 N17 C18 SINGLE n 1.451 0.0120 1.451 0.0120 -P45 C18 C19 SINGLE n 1.512 0.0100 1.512 0.0100 -P45 C19 C24 SINGLE y 1.386 0.0100 1.386 0.0100 -P45 C19 C20 DOUBLE y 1.386 0.0100 1.386 0.0100 -P45 C20 C21 SINGLE y 1.380 0.0199 1.380 0.0199 -P45 C21 C22 DOUBLE y 1.373 0.0107 1.373 0.0107 -P45 C22 C23 SINGLE y 1.373 0.0107 1.373 0.0107 -P45 C22 CL27 SINGLE n 1.741 0.0100 1.741 0.0100 -P45 C23 C24 DOUBLE y 1.380 0.0199 1.380 0.0199 -P45 C25 N26 TRIPLE n 1.149 0.0200 1.149 0.0200 -P45 C02 H02 SINGLE n 1.082 0.0130 0.943 0.0179 -P45 N10 HN10 SINGLE n 1.016 0.0100 0.879 0.0200 -P45 C12 H12 SINGLE n 1.082 0.0130 0.943 0.0178 -P45 C13 H13 SINGLE n 1.082 0.0130 0.943 0.0172 -P45 C14 H14 SINGLE n 1.082 0.0130 0.944 0.0161 -P45 C15 H15 SINGLE n 1.082 0.0130 0.943 0.0172 -P45 C16 H16 SINGLE n 1.082 0.0130 0.943 0.0178 -P45 N17 HN17 SINGLE n 1.016 0.0100 0.862 0.0200 -P45 C18 H181 SINGLE n 1.089 0.0100 0.978 0.0110 -P45 C18 H182 SINGLE n 1.089 0.0100 0.978 0.0110 -P45 C20 H20 SINGLE n 1.082 0.0130 0.943 0.0173 -P45 C21 H21 SINGLE n 1.082 0.0130 0.939 0.0176 -P45 C23 H23 SINGLE n 1.082 0.0130 0.939 0.0176 -P45 C24 H24 SINGLE n 1.082 0.0130 0.943 0.0173 +P45 N01 C02 DOUBLE y 1.336 0.0200 1.336 0.0200 +P45 N01 N05 SINGLE y 1.380 0.0124 1.380 0.0124 +P45 C02 C03 SINGLE y 1.361 0.0187 1.361 0.0187 +P45 C03 C25 SINGLE n 1.421 0.0100 1.421 0.0100 +P45 C03 C04 DOUBLE y 1.403 0.0200 1.403 0.0200 +P45 C04 N06 SINGLE n 1.350 0.0100 1.350 0.0100 +P45 C04 N05 SINGLE y 1.361 0.0194 1.361 0.0194 +P45 N05 C09 SINGLE n 1.395 0.0136 1.395 0.0136 +P45 N06 C07 DOUBLE n 1.334 0.0187 1.334 0.0187 +P45 C07 N17 SINGLE n 1.347 0.0200 1.347 0.0200 +P45 C07 N08 SINGLE n 1.354 0.0117 1.354 0.0117 +P45 N08 C09 DOUBLE n 1.334 0.0128 1.334 0.0128 +P45 C09 N10 SINGLE n 1.348 0.0182 1.348 0.0182 +P45 N10 C11 SINGLE n 1.419 0.0129 1.419 0.0129 +P45 C11 C12 DOUBLE y 1.386 0.0148 1.386 0.0148 +P45 C11 C16 SINGLE y 1.386 0.0148 1.386 0.0148 +P45 C12 C13 SINGLE y 1.385 0.0100 1.385 0.0100 +P45 C13 C14 DOUBLE y 1.376 0.0151 1.376 0.0151 +P45 C14 C15 SINGLE y 1.376 0.0128 1.376 0.0128 +P45 C15 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 +P45 N17 C18 SINGLE n 1.456 0.0100 1.456 0.0100 +P45 C18 C19 SINGLE n 1.508 0.0100 1.508 0.0100 +P45 C19 C24 SINGLE y 1.388 0.0123 1.388 0.0123 +P45 C19 C20 DOUBLE y 1.388 0.0123 1.388 0.0123 +P45 C20 C21 SINGLE y 1.383 0.0100 1.383 0.0100 +P45 C21 C22 DOUBLE y 1.374 0.0120 1.374 0.0120 +P45 C22 C23 SINGLE y 1.374 0.0120 1.374 0.0120 +P45 C22 CL27 SINGLE n 1.741 0.0126 1.741 0.0126 +P45 C23 C24 DOUBLE y 1.383 0.0100 1.383 0.0100 +P45 C25 N26 TRIPLE n 1.143 0.0100 1.143 0.0100 +P45 C02 H02 SINGLE n 1.085 0.0150 0.946 0.0200 +P45 N10 HN10 SINGLE n 1.013 0.0120 0.873 0.0200 +P45 C12 H12 SINGLE n 1.085 0.0150 0.942 0.0189 +P45 C13 H13 SINGLE n 1.085 0.0150 0.943 0.0182 +P45 C14 H14 SINGLE n 1.085 0.0150 0.944 0.0170 +P45 C15 H15 SINGLE n 1.085 0.0150 0.943 0.0182 +P45 C16 H16 SINGLE n 1.085 0.0150 0.942 0.0189 +P45 N17 HN17 SINGLE n 1.013 0.0120 0.870 0.0200 +P45 C18 H181 SINGLE n 1.092 0.0100 0.980 0.0126 +P45 C18 H182 SINGLE n 1.092 0.0100 0.980 0.0126 +P45 C20 H20 SINGLE n 1.085 0.0150 0.944 0.0143 +P45 C21 H21 SINGLE n 1.085 0.0150 0.939 0.0151 +P45 C23 H23 SINGLE n 1.085 0.0150 0.939 0.0151 +P45 C24 H24 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -123,76 +170,77 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -P45 C02 N01 N05 104.585 1.50 -P45 N01 C02 C03 110.501 1.50 -P45 N01 C02 H02 123.743 1.55 -P45 C03 C02 H02 125.756 2.15 -P45 C02 C03 C25 127.628 1.90 -P45 C02 C03 C04 105.990 1.50 -P45 C25 C03 C04 126.382 2.25 -P45 C03 C04 N06 127.237 1.50 -P45 C03 C04 N05 109.176 1.50 -P45 N06 C04 N05 123.587 1.50 -P45 N01 N05 C04 111.210 1.50 -P45 N01 N05 C09 109.471 3.00 -P45 C04 N05 C09 109.471 3.00 -P45 C04 N06 C07 112.140 1.50 -P45 N06 C07 N17 117.661 1.93 -P45 N06 C07 N08 124.679 1.66 -P45 N17 C07 N08 117.661 1.93 -P45 C07 N08 C09 115.679 1.50 -P45 N05 C09 N08 120.361 3.00 -P45 N05 C09 N10 120.361 3.00 -P45 N08 C09 N10 119.279 3.00 -P45 C09 N10 C11 127.312 3.00 -P45 C09 N10 HN10 116.557 2.90 -P45 C11 N10 HN10 116.131 2.79 -P45 N10 C11 C12 120.344 2.62 -P45 N10 C11 C16 120.344 2.62 -P45 C12 C11 C16 119.312 1.50 -P45 C11 C12 C13 119.616 1.50 -P45 C11 C12 H12 120.086 1.50 -P45 C13 C12 H12 120.298 1.50 -P45 C12 C13 C14 120.688 1.50 -P45 C12 C13 H13 119.515 1.50 -P45 C14 C13 H13 119.797 1.50 -P45 C13 C14 C15 120.080 1.50 -P45 C13 C14 H14 119.960 1.50 -P45 C15 C14 H14 119.960 1.50 -P45 C14 C15 C16 120.688 1.50 -P45 C14 C15 H15 119.797 1.50 -P45 C16 C15 H15 119.515 1.50 -P45 C11 C16 C15 119.616 1.50 -P45 C11 C16 H16 120.086 1.50 -P45 C15 C16 H16 120.298 1.50 -P45 C07 N17 C18 122.529 2.31 -P45 C07 N17 HN17 119.329 2.47 -P45 C18 N17 HN17 118.142 1.50 -P45 N17 C18 C19 113.915 1.50 -P45 N17 C18 H181 108.796 1.50 -P45 N17 C18 H182 108.796 1.50 -P45 C19 C18 H181 108.856 1.50 -P45 C19 C18 H182 108.856 1.50 -P45 H181 C18 H182 107.660 1.50 -P45 C18 C19 C24 120.782 1.50 -P45 C18 C19 C20 120.782 1.50 -P45 C24 C19 C20 118.437 1.50 -P45 C19 C20 C21 121.093 1.50 -P45 C19 C20 H20 119.503 1.50 -P45 C21 C20 H20 119.404 1.50 -P45 C20 C21 C22 119.052 1.50 -P45 C20 C21 H21 120.502 1.50 -P45 C22 C21 H21 120.446 1.50 -P45 C21 C22 C23 121.273 1.50 -P45 C21 C22 CL27 119.363 1.50 -P45 C23 C22 CL27 119.363 1.50 -P45 C22 C23 C24 119.052 1.50 -P45 C22 C23 H23 120.446 1.50 -P45 C24 C23 H23 120.502 1.50 -P45 C19 C24 C23 121.093 1.50 -P45 C19 C24 H24 119.503 1.50 -P45 C23 C24 H24 119.404 1.50 -P45 C03 C25 N26 178.257 1.50 +P45 C02 N01 N05 106.359 3.00 +P45 N01 C02 C03 109.593 3.00 +P45 N01 C02 H02 124.881 1.50 +P45 C03 C02 H02 125.526 3.00 +P45 C02 C03 C25 127.013 3.00 +P45 C02 C03 C04 107.494 3.00 +P45 C25 C03 C04 125.493 3.00 +P45 C03 C04 N06 131.284 3.00 +P45 C03 C04 N05 107.633 1.50 +P45 N06 C04 N05 121.083 3.00 +P45 N01 N05 C04 108.921 2.28 +P45 N01 N05 C09 130.427 3.00 +P45 C04 N05 C09 120.652 3.00 +P45 C04 N06 C07 115.745 1.50 +P45 N06 C07 N17 117.912 3.00 +P45 N06 C07 N08 124.822 3.00 +P45 N17 C07 N08 117.266 2.08 +P45 C07 N08 C09 117.861 1.77 +P45 N05 C09 N08 119.838 3.00 +P45 N05 C09 N10 118.814 3.00 +P45 N08 C09 N10 121.348 3.00 +P45 C09 N10 C11 127.445 3.00 +P45 C09 N10 HN10 116.689 3.00 +P45 C11 N10 HN10 115.867 3.00 +P45 N10 C11 C12 120.391 3.00 +P45 N10 C11 C16 120.391 3.00 +P45 C12 C11 C16 119.218 1.50 +P45 C11 C12 C13 119.692 1.50 +P45 C11 C12 H12 120.047 1.50 +P45 C13 C12 H12 120.262 1.50 +P45 C12 C13 C14 120.667 1.50 +P45 C12 C13 H13 119.515 1.50 +P45 C14 C13 H13 119.818 1.50 +P45 C13 C14 C15 120.065 1.50 +P45 C13 C14 H14 119.968 1.50 +P45 C15 C14 H14 119.968 1.50 +P45 C14 C15 C16 120.667 1.50 +P45 C14 C15 H15 119.818 1.50 +P45 C16 C15 H15 119.515 1.50 +P45 C11 C16 C15 119.692 1.50 +P45 C11 C16 H16 120.047 1.50 +P45 C15 C16 H16 120.262 1.50 +P45 C07 N17 C18 122.782 3.00 +P45 C07 N17 HN17 118.894 1.50 +P45 C18 N17 HN17 118.324 3.00 +P45 N17 C18 C19 113.292 2.64 +P45 N17 C18 H181 109.004 1.50 +P45 N17 C18 H182 109.004 1.50 +P45 C19 C18 H181 108.984 1.50 +P45 C19 C18 H182 108.984 1.50 +P45 H181 C18 H182 107.751 1.50 +P45 C18 C19 C24 120.758 2.04 +P45 C18 C19 C20 120.758 2.04 +P45 C24 C19 C20 118.483 1.50 +P45 C19 C20 C21 121.009 1.50 +P45 C19 C20 H20 119.548 1.50 +P45 C21 C20 H20 119.443 1.50 +P45 C20 C21 C22 119.099 1.50 +P45 C20 C21 H21 120.462 1.50 +P45 C22 C21 H21 120.439 1.50 +P45 C21 C22 C23 121.300 1.50 +P45 C21 C22 CL27 119.350 1.50 +P45 C23 C22 CL27 119.350 1.50 +P45 C22 C23 C24 119.099 1.50 +P45 C22 C23 H23 120.439 1.50 +P45 C24 C23 H23 120.462 1.50 +P45 C19 C24 C23 121.009 1.50 +P45 C19 C24 H24 119.548 1.50 +P45 C23 C24 H24 119.443 1.50 +P45 C03 C25 N26 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -203,103 +251,138 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -P45 const_sp2_sp2_1 C03 C02 N01 N05 0.000 5.0 2 -P45 const_55 C02 N01 N05 C04 0.000 10.0 2 -P45 const_17 N10 C11 C12 C13 180.000 10.0 2 -P45 const_59 N10 C11 C16 C15 180.000 10.0 2 -P45 const_19 C11 C12 C13 C14 0.000 10.0 2 -P45 const_23 C12 C13 C14 C15 0.000 10.0 2 -P45 const_27 C13 C14 C15 C16 0.000 10.0 2 -P45 const_31 C14 C15 C16 C11 0.000 10.0 2 -P45 sp2_sp3_2 C07 N17 C18 C19 120.000 10.0 6 -P45 sp2_sp3_8 C24 C19 C18 N17 -90.000 10.0 6 -P45 const_63 C18 C19 C20 C21 180.000 10.0 2 -P45 const_37 C18 C19 C24 C23 180.000 10.0 2 -P45 const_51 C19 C20 C21 C22 0.000 10.0 2 -P45 const_sp2_sp2_4 N01 C02 C03 C25 180.000 5.0 2 -P45 const_48 C20 C21 C22 CL27 180.000 10.0 2 -P45 const_45 CL27 C22 C23 C24 180.000 10.0 2 -P45 const_39 C22 C23 C24 C19 0.000 10.0 2 -P45 other_tor_1 N26 C25 C03 C02 90.000 10.0 1 -P45 const_10 C25 C03 C04 N06 0.000 10.0 2 -P45 const_11 C03 C04 N05 N01 0.000 10.0 2 -P45 sp2_sp2_2 C03 C04 N06 C07 180.000 5.0 2 -P45 sp2_sp2_12 N10 C09 N05 N01 0.000 5.0 2 -P45 sp2_sp2_4 N17 C07 N06 C04 180.000 5.0 2 -P45 sp2_sp2_13 N06 C07 N17 C18 180.000 5.0 2 -P45 sp2_sp2_6 N17 C07 N08 C09 180.000 5.0 2 -P45 sp2_sp2_8 N10 C09 N08 C07 180.000 5.0 2 -P45 sp2_sp2_17 N05 C09 N10 C11 180.000 5.0 2 -P45 sp2_sp2_21 C12 C11 N10 C09 180.000 5.0 2 +P45 const_0 C03 C02 N01 N05 0.000 0.0 1 +P45 const_1 C02 N01 N05 C04 0.000 0.0 1 +P45 const_2 N10 C11 C12 C13 180.000 0.0 1 +P45 const_3 N10 C11 C16 C15 180.000 0.0 1 +P45 const_4 C11 C12 C13 C14 0.000 0.0 1 +P45 const_5 C12 C13 C14 C15 0.000 0.0 1 +P45 const_6 C13 C14 C15 C16 0.000 0.0 1 +P45 const_7 C14 C15 C16 C11 0.000 0.0 1 +P45 sp2_sp3_1 C07 N17 C18 C19 120.000 20.0 6 +P45 sp2_sp3_2 C24 C19 C18 N17 -90.000 20.0 6 +P45 const_8 C18 C19 C20 C21 180.000 0.0 1 +P45 const_9 C18 C19 C24 C23 180.000 0.0 1 +P45 const_10 C19 C20 C21 C22 0.000 0.0 1 +P45 const_11 N01 C02 C03 C25 180.000 0.0 1 +P45 const_12 C20 C21 C22 CL27 180.000 0.0 1 +P45 const_13 CL27 C22 C23 C24 180.000 0.0 1 +P45 const_14 C22 C23 C24 C19 0.000 0.0 1 +P45 const_15 C25 C03 C04 N06 0.000 0.0 1 +P45 const_16 C03 C04 N05 N01 0.000 0.0 1 +P45 sp2_sp2_1 C03 C04 N06 C07 180.000 5.0 1 +P45 sp2_sp2_2 N10 C09 N05 N01 0.000 5.0 1 +P45 sp2_sp2_3 N17 C07 N06 C04 180.000 5.0 1 +P45 sp2_sp2_4 N06 C07 N17 C18 180.000 5.0 2 +P45 sp2_sp2_5 N17 C07 N08 C09 180.000 5.0 1 +P45 sp2_sp2_6 N10 C09 N08 C07 180.000 5.0 1 +P45 sp2_sp2_7 N05 C09 N10 C11 180.000 5.0 2 +P45 sp2_sp2_8 C12 C11 N10 C09 180.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -P45 plan-1 C02 0.020 -P45 plan-1 C03 0.020 -P45 plan-1 C04 0.020 -P45 plan-1 C07 0.020 -P45 plan-1 C09 0.020 -P45 plan-1 C25 0.020 -P45 plan-1 H02 0.020 -P45 plan-1 N01 0.020 -P45 plan-1 N05 0.020 -P45 plan-1 N06 0.020 -P45 plan-1 N08 0.020 -P45 plan-1 N10 0.020 -P45 plan-1 N17 0.020 -P45 plan-2 C11 0.020 -P45 plan-2 C12 0.020 -P45 plan-2 C13 0.020 -P45 plan-2 C14 0.020 -P45 plan-2 C15 0.020 -P45 plan-2 C16 0.020 -P45 plan-2 H12 0.020 -P45 plan-2 H13 0.020 -P45 plan-2 H14 0.020 -P45 plan-2 H15 0.020 -P45 plan-2 H16 0.020 -P45 plan-2 N10 0.020 -P45 plan-3 C18 0.020 -P45 plan-3 C19 0.020 -P45 plan-3 C20 0.020 -P45 plan-3 C21 0.020 -P45 plan-3 C22 0.020 -P45 plan-3 C23 0.020 -P45 plan-3 C24 0.020 -P45 plan-3 CL27 0.020 -P45 plan-3 H20 0.020 -P45 plan-3 H21 0.020 -P45 plan-3 H23 0.020 -P45 plan-3 H24 0.020 -P45 plan-4 C09 0.020 -P45 plan-4 C11 0.020 -P45 plan-4 HN10 0.020 -P45 plan-4 N10 0.020 -P45 plan-5 C07 0.020 -P45 plan-5 C18 0.020 -P45 plan-5 HN17 0.020 -P45 plan-5 N17 0.020 +P45 plan-1 C02 0.020 +P45 plan-1 C03 0.020 +P45 plan-1 C04 0.020 +P45 plan-1 C09 0.020 +P45 plan-1 C25 0.020 +P45 plan-1 H02 0.020 +P45 plan-1 N01 0.020 +P45 plan-1 N05 0.020 +P45 plan-1 N06 0.020 +P45 plan-2 C11 0.020 +P45 plan-2 C12 0.020 +P45 plan-2 C13 0.020 +P45 plan-2 C14 0.020 +P45 plan-2 C15 0.020 +P45 plan-2 C16 0.020 +P45 plan-2 H12 0.020 +P45 plan-2 H13 0.020 +P45 plan-2 H14 0.020 +P45 plan-2 H15 0.020 +P45 plan-2 H16 0.020 +P45 plan-2 N10 0.020 +P45 plan-3 C18 0.020 +P45 plan-3 C19 0.020 +P45 plan-3 C20 0.020 +P45 plan-3 C21 0.020 +P45 plan-3 C22 0.020 +P45 plan-3 C23 0.020 +P45 plan-3 C24 0.020 +P45 plan-3 CL27 0.020 +P45 plan-3 H20 0.020 +P45 plan-3 H21 0.020 +P45 plan-3 H23 0.020 +P45 plan-3 H24 0.020 +P45 plan-4 C07 0.020 +P45 plan-4 N06 0.020 +P45 plan-4 N08 0.020 +P45 plan-4 N17 0.020 +P45 plan-5 C09 0.020 +P45 plan-5 N05 0.020 +P45 plan-5 N08 0.020 +P45 plan-5 N10 0.020 +P45 plan-6 C09 0.020 +P45 plan-6 C11 0.020 +P45 plan-6 HN10 0.020 +P45 plan-6 N10 0.020 +P45 plan-7 C07 0.020 +P45 plan-7 C18 0.020 +P45 plan-7 HN17 0.020 +P45 plan-7 N17 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +P45 ring-1 N01 YES +P45 ring-1 C02 YES +P45 ring-1 C03 YES +P45 ring-1 C04 YES +P45 ring-1 N05 YES +P45 ring-2 C11 YES +P45 ring-2 C12 YES +P45 ring-2 C13 YES +P45 ring-2 C14 YES +P45 ring-2 C15 YES +P45 ring-2 C16 YES +P45 ring-3 C19 YES +P45 ring-3 C20 YES +P45 ring-3 C21 YES +P45 ring-3 C22 YES +P45 ring-3 C23 YES +P45 ring-3 C24 YES +P45 ring-4 C04 NO +P45 ring-4 N05 NO +P45 ring-4 N06 NO +P45 ring-4 C07 NO +P45 ring-4 N08 NO +P45 ring-4 C09 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -P45 SMILES ACDLabs 10.04 Clc1ccc(cc1)CNc3nc2c(C#N)cnn2c(n3)Nc4ccccc4 -P45 SMILES_CANONICAL CACTVS 3.341 Clc1ccc(CNc2nc(Nc3ccccc3)n4ncc(C#N)c4n2)cc1 -P45 SMILES CACTVS 3.341 Clc1ccc(CNc2nc(Nc3ccccc3)n4ncc(C#N)c4n2)cc1 -P45 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)Nc2nc(nc3n2ncc3C#N)NCc4ccc(cc4)Cl -P45 SMILES "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)Nc2nc(nc3n2ncc3C#N)NCc4ccc(cc4)Cl -P45 InChI InChI 1.03 InChI=1S/C19H14ClN7/c20-15-8-6-13(7-9-15)11-22-18-25-17-14(10-21)12-23-27(17)19(26-18)24-16-4-2-1-3-5-16/h1-9,12H,11H2,(H2,22,24,25,26) -P45 InChIKey InChI 1.03 QCVULERVJOYHCP-UHFFFAOYSA-N +P45 SMILES ACDLabs 10.04 "Clc1ccc(cc1)CNc3nc2c(C#N)cnn2c(n3)Nc4ccccc4" +P45 SMILES_CANONICAL CACTVS 3.341 "Clc1ccc(CNc2nc(Nc3ccccc3)n4ncc(C#N)c4n2)cc1" +P45 SMILES CACTVS 3.341 "Clc1ccc(CNc2nc(Nc3ccccc3)n4ncc(C#N)c4n2)cc1" +P45 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Nc2nc(nc3n2ncc3C#N)NCc4ccc(cc4)Cl" +P45 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Nc2nc(nc3n2ncc3C#N)NCc4ccc(cc4)Cl" +P45 InChI InChI 1.03 "InChI=1S/C19H14ClN7/c20-15-8-6-13(7-9-15)11-22-18-25-17-14(10-21)12-23-27(17)19(26-18)24-16-4-2-1-3-5-16/h1-9,12H,11H2,(H2,22,24,25,26)" +P45 InChIKey InChI 1.03 QCVULERVJOYHCP-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -P45 acedrg 243 "dictionary generator" -P45 acedrg_database 11 "data source" -P45 rdkit 2017.03.2 "Chemoinformatics tool" -P45 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +P45 acedrg 326 "dictionary generator" +P45 acedrg_database 12 "data source" +P45 rdkit 2023.03.3 "Chemoinformatics tool" +P45 servalcat 0.4.120 'optimization tool' diff --git a/p/P4Z.cif b/p/P4Z.cif index 451c5e30a..29fdbe6f2 100644 --- a/p/P4Z.cif +++ b/p/P4Z.cif @@ -7,136 +7,194 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -P4Z P4Z (2~{R})-2-[[2-[4-(3-chloranyl-2-fluoranyl-phenyl)phenyl]-3-cyano-1,7-naphthyridin-4-yl]amino]butanamide NON-POLYMER 52 33 . +P4Z P4Z "(2~{R})-2-[[2-[4-(3-chloranyl-2-fluoranyl-phenyl)phenyl]-3-cyano-1,7-naphthyridin-4-yl]amino]butanamide" NON-POLYMER 52 33 . data_comp_P4Z loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -P4Z C4 C CR16 0 8.674 -0.675 -7.434 -P4Z C5 C CR6 0 8.951 -1.677 -8.367 -P4Z C6 C CR16 0 8.924 -1.328 -9.717 -P4Z C7 C CR6 0 9.245 -3.067 -7.947 -P4Z C8 C CR6 0 10.363 -3.390 -7.184 -P4Z C10 C CR16 0 9.760 -5.715 -7.186 -P4Z C15 C CR6 0 8.067 2.358 -9.618 -P4Z C17 C CR66 0 8.758 4.593 -9.587 -P4Z C20 C CR16 0 8.494 7.237 -10.223 -P4Z C21 C CR16 0 7.528 6.389 -10.671 -P4Z C22 C CR66 0 7.639 5.017 -10.358 -P4Z C24 C CR6 0 6.925 2.683 -10.384 -P4Z C28 C CH1 0 5.394 3.979 -12.912 -P4Z C1 C CR16 0 8.648 -0.031 -10.120 -P4Z C2 C CR6 0 8.369 0.966 -9.185 -P4Z C3 C CR16 0 8.393 0.623 -7.834 -P4Z C9 C CR6 0 10.621 -4.697 -6.805 -P4Z C11 C CR16 0 8.647 -5.418 -7.944 -P4Z C12 C CR16 0 8.390 -4.110 -8.323 -P4Z CL1 CL CL 0 12.019 -5.050 -5.857 -P4Z F14 F F 0 11.215 -2.420 -6.801 -P4Z N16 N NRD6 0 8.943 3.280 -9.238 -P4Z C18 C CR16 0 9.704 5.548 -9.170 -P4Z N19 N NRD6 0 9.573 6.841 -9.482 -P4Z C23 C CR6 0 6.696 4.024 -10.767 -P4Z C25 C CSP 0 5.998 1.652 -10.769 -P4Z N26 N NSP 0 5.239 0.857 -11.104 -P4Z N27 N NH1 0 5.583 4.357 -11.521 -P4Z C29 C CH2 0 5.658 5.168 -13.839 -P4Z C30 C CH3 0 5.816 4.764 -15.293 -P4Z C31 C C 0 3.983 3.425 -13.109 -P4Z O32 O O 0 3.013 4.130 -12.834 -P4Z N33 N NH2 0 3.866 2.186 -13.570 -P4Z H1 H H 0 8.683 -0.884 -6.513 -P4Z H2 H H 0 9.105 -1.987 -10.369 -P4Z H3 H H 0 9.938 -6.604 -6.926 -P4Z H4 H H 0 8.423 8.153 -10.431 -P4Z H5 H H 0 6.783 6.713 -11.191 -P4Z H6 H H 0 6.057 3.279 -13.135 -P4Z H7 H H 0 8.635 0.176 -11.041 -P4Z H8 H H 0 8.212 1.282 -7.181 -P4Z H9 H H 0 8.063 -6.104 -8.203 -P4Z H10 H H 0 7.627 -3.915 -8.841 -P4Z H11 H H 0 10.453 5.282 -8.658 -P4Z H12 H H 0 4.962 4.827 -11.132 -P4Z H13 H H 0 6.474 5.623 -13.543 -P4Z H14 H H 0 4.915 5.803 -13.761 -P4Z H15 H H 0 6.157 5.518 -15.805 -P4Z H16 H H 0 4.953 4.494 -15.653 -P4Z H17 H H 0 6.440 4.020 -15.359 -P4Z H18 H H 0 3.060 1.841 -13.687 -P4Z H19 H H 0 4.577 1.697 -13.763 +P4Z C4 C1 C CR16 0 3.090 0.567 0.719 +P4Z C5 C2 C CR6 0 4.072 -0.351 0.334 +P4Z C6 C3 C CR16 0 3.661 -1.355 -0.545 +P4Z C7 C4 C CR6 0 5.501 -0.191 0.754 +P4Z C8 C5 C CR6 0 6.576 -0.345 -0.127 +P4Z C10 C6 C CR16 0 8.169 0.228 1.585 +P4Z C15 C7 C CR6 0 -0.051 -0.727 -0.985 +P4Z C17 C8 C CR66 0 -1.359 -1.126 -2.883 +P4Z C20 C9 C CR16 0 -3.652 -1.383 -4.298 +P4Z C21 C10 C CR16 0 -3.753 -1.053 -2.984 +P4Z C22 C11 C CR66 0 -2.577 -0.910 -2.214 +P4Z C24 C12 C CR6 0 -1.257 -0.414 -0.231 +P4Z C28 C13 C CH1 0 -4.175 0.622 0.903 +P4Z C1 C14 C CR16 0 2.345 -1.476 -0.954 +P4Z C2 C15 C CR6 0 1.354 -0.616 -0.488 +P4Z C3 C16 C CR16 0 1.776 0.447 0.307 +P4Z C9 C17 C CR6 0 7.887 -0.157 0.281 +P4Z C11 C18 C CR16 0 7.128 0.418 2.468 +P4Z C12 C19 C CR16 0 5.821 0.244 2.049 +P4Z CL1 CL1 CL CL 0 9.171 -0.402 -0.848 +P4Z F14 F1 F F 0 6.368 -0.714 -1.410 +P4Z N16 N1 N N20 0 -0.143 -1.021 -2.271 +P4Z C18 C20 C CR16 0 -1.374 -1.468 -4.256 +P4Z N19 N2 N N20 0 -2.475 -1.589 -4.947 +P4Z C23 C21 C CR6 0 -2.542 -0.576 -0.809 +P4Z C25 C22 C CSP 0 -1.089 -0.133 1.165 +P4Z N26 N3 N NSP 0 -0.960 0.089 2.279 +P4Z N27 N4 N NH1 0 -3.787 -0.319 -0.160 +P4Z C29 C23 C CH2 0 -4.710 -0.095 2.149 +P4Z C30 C24 C CH3 0 -4.591 0.707 3.441 +P4Z C31 C25 C C 0 -5.191 1.585 0.275 +P4Z O32 O1 O O 0 -6.201 1.135 -0.271 +P4Z N33 N5 N NH2 0 -4.936 2.891 0.343 +P4Z H1 H1 H H 0 3.321 1.281 1.293 +P4Z H2 H2 H H 0 4.287 -2.001 -0.833 +P4Z H3 H3 H H 0 9.062 0.357 1.859 +P4Z H4 H4 H H 0 -4.447 -1.474 -4.800 +P4Z H5 H5 H H 0 -4.608 -0.923 -2.591 +P4Z H6 H6 H H 0 -3.374 1.156 1.158 +P4Z H7 H7 H H 0 2.107 -2.203 -1.510 +P4Z H8 H8 H H 0 1.145 1.080 0.615 +P4Z H9 H9 H H 0 7.306 0.678 3.352 +P4Z H10 H10 H H 0 5.126 0.360 2.674 +P4Z H11 H11 H H 0 -0.568 -1.606 -4.705 +P4Z H12 H12 H H 0 -4.452 -0.847 -0.375 +P4Z H13 H13 H H 0 -5.653 -0.318 2.004 +P4Z H14 H14 H H 0 -4.224 -0.938 2.258 +P4Z H15 H15 H H 0 -4.972 0.193 4.178 +P4Z H16 H16 H H 0 -5.074 1.551 3.352 +P4Z H17 H17 H H 0 -3.650 0.890 3.629 +P4Z H18 H18 H H 0 -5.513 3.457 -0.025 +P4Z H19 H19 H H 0 -4.214 3.226 0.742 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +P4Z C4 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +P4Z C5 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|F<1>,3|C<3>,3|H<1>} +P4Z C6 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +P4Z C7 C[6a](C[6a]C[6a]2)(C[6a]C[6a]F)(C[6a]C[6a]H){1|Cl<1>,3|C<3>,3|H<1>} +P4Z C8 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]2)(F){2|H<1>,3|C<3>} +P4Z C10 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|H<1>} +P4Z C15 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]C[6a]C){1|N<3>,2|H<1>,4|C<3>} +P4Z C17 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[6a]H)(N[6a]C[6a]){1|H<1>,1|N<3>,3|C<3>} +P4Z C20 C[6a](C[6a]C[6a,6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +P4Z C21 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]H)(H){1|N<2>,1|N<3>,2|C<3>} +P4Z C22 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|C<2>,1|C<3>,1|N<2>,2|H<1>} +P4Z C24 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]N)(CN){4|C<3>} +P4Z C28 C(NC[6a]H)(CCHH)(CNO)(H) +P4Z C1 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +P4Z C2 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)2{1|C<2>,2|H<1>,3|C<3>} +P4Z C3 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +P4Z C9 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(Cl){1|H<1>,2|C<3>} +P4Z C11 C[6a](C[6a]C[6a]H)2(H){1|Cl<1>,2|C<3>} +P4Z C12 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|F<1>,1|H<1>,3|C<3>} +P4Z CL1 Cl(C[6a]C[6a]2) +P4Z F14 F(C[6a]C[6a]2) +P4Z N16 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2){1|C<2>,1|H<1>,1|N<2>,4|C<3>} +P4Z C18 C[6a](C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a])(H){1|H<1>,3|C<3>} +P4Z N19 N[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|N<2>} +P4Z C23 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(NCH){1|H<1>,1|N<2>,3|C<3>} +P4Z C25 C(C[6a]C[6a]2)(N) +P4Z N26 N(CC[6a]) +P4Z N27 N(C[6a]C[6a,6a]C[6a])(CCCH)(H) +P4Z C29 C(CCHN)(CH3)(H)2 +P4Z C30 C(CCHH)(H)3 +P4Z C31 C(CCHN)(NHH)(O) +P4Z O32 O(CCN) +P4Z N33 N(CCO)(H)2 +P4Z H1 H(C[6a]C[6a]2) +P4Z H2 H(C[6a]C[6a]2) +P4Z H3 H(C[6a]C[6a]2) +P4Z H4 H(C[6a]C[6a]N[6a]) +P4Z H5 H(C[6a]C[6a,6a]C[6a]) +P4Z H6 H(CCCN) +P4Z H7 H(C[6a]C[6a]2) +P4Z H8 H(C[6a]C[6a]2) +P4Z H9 H(C[6a]C[6a]2) +P4Z H10 H(C[6a]C[6a]2) +P4Z H11 H(C[6a]C[6a,6a]N[6a]) +P4Z H12 H(NC[6a]C) +P4Z H13 H(CCCH) +P4Z H14 H(CCCH) +P4Z H15 H(CCHH) +P4Z H16 H(CCHH) +P4Z H17 H(CCHH) +P4Z H18 H(NCH) +P4Z H19 H(NCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -P4Z C29 C30 SINGLE n 1.515 0.0196 1.515 0.0196 -P4Z C31 N33 SINGLE n 1.325 0.0100 1.325 0.0100 -P4Z C28 C29 SINGLE n 1.531 0.0100 1.531 0.0100 -P4Z C31 O32 DOUBLE n 1.230 0.0100 1.230 0.0100 -P4Z C28 C31 SINGLE n 1.526 0.0116 1.526 0.0116 -P4Z C28 N27 SINGLE n 1.452 0.0100 1.452 0.0100 -P4Z C23 N27 SINGLE n 1.373 0.0200 1.373 0.0200 -P4Z C25 N26 TRIPLE n 1.149 0.0200 1.149 0.0200 -P4Z C24 C23 SINGLE y 1.401 0.0141 1.401 0.0141 -P4Z C22 C23 DOUBLE y 1.425 0.0132 1.425 0.0132 -P4Z C24 C25 SINGLE n 1.436 0.0100 1.436 0.0100 -P4Z C6 C1 DOUBLE y 1.383 0.0100 1.383 0.0100 -P4Z C1 C2 SINGLE y 1.391 0.0100 1.391 0.0100 -P4Z C21 C22 SINGLE y 1.410 0.0100 1.410 0.0100 -P4Z C20 C21 DOUBLE y 1.358 0.0100 1.358 0.0100 -P4Z C15 C24 DOUBLE y 1.374 0.0200 1.374 0.0200 -P4Z C5 C6 SINGLE y 1.392 0.0100 1.392 0.0100 -P4Z C17 C22 SINGLE y 1.421 0.0106 1.421 0.0106 -P4Z C20 N19 SINGLE y 1.362 0.0100 1.362 0.0100 -P4Z C15 C2 SINGLE n 1.486 0.0100 1.486 0.0100 -P4Z C15 N16 SINGLE y 1.321 0.0100 1.321 0.0100 -P4Z C17 N16 DOUBLE y 1.367 0.0100 1.367 0.0100 -P4Z C17 C18 SINGLE y 1.393 0.0190 1.393 0.0190 -P4Z C2 C3 DOUBLE y 1.391 0.0100 1.391 0.0100 -P4Z C11 C12 DOUBLE y 1.384 0.0100 1.384 0.0100 -P4Z C7 C12 SINGLE y 1.396 0.0100 1.396 0.0100 -P4Z C18 N19 DOUBLE y 1.322 0.0151 1.322 0.0151 -P4Z C10 C11 SINGLE y 1.376 0.0127 1.376 0.0127 -P4Z C5 C7 SINGLE n 1.481 0.0109 1.481 0.0109 -P4Z C4 C5 DOUBLE y 1.392 0.0100 1.392 0.0100 -P4Z C7 C8 DOUBLE y 1.386 0.0100 1.386 0.0100 -P4Z C10 C9 DOUBLE y 1.383 0.0101 1.383 0.0101 -P4Z C4 C3 SINGLE y 1.383 0.0100 1.383 0.0100 -P4Z C8 C9 SINGLE y 1.378 0.0117 1.378 0.0117 -P4Z C8 F14 SINGLE n 1.346 0.0102 1.346 0.0102 -P4Z C9 CL1 SINGLE n 1.725 0.0100 1.725 0.0100 -P4Z C4 H1 SINGLE n 1.082 0.0130 0.944 0.0200 -P4Z C6 H2 SINGLE n 1.082 0.0130 0.944 0.0200 -P4Z C10 H3 SINGLE n 1.082 0.0130 0.943 0.0103 -P4Z C20 H4 SINGLE n 1.082 0.0130 0.942 0.0128 -P4Z C21 H5 SINGLE n 1.082 0.0130 0.965 0.0200 -P4Z C28 H6 SINGLE n 1.089 0.0100 0.990 0.0200 -P4Z C1 H7 SINGLE n 1.082 0.0130 0.945 0.0105 -P4Z C3 H8 SINGLE n 1.082 0.0130 0.945 0.0105 -P4Z C11 H9 SINGLE n 1.082 0.0130 0.937 0.0120 -P4Z C12 H10 SINGLE n 1.082 0.0130 0.942 0.0163 -P4Z C18 H11 SINGLE n 1.082 0.0130 0.946 0.0187 -P4Z N27 H12 SINGLE n 1.016 0.0100 0.870 0.0200 -P4Z C29 H13 SINGLE n 1.089 0.0100 0.980 0.0200 -P4Z C29 H14 SINGLE n 1.089 0.0100 0.980 0.0200 -P4Z C30 H15 SINGLE n 1.089 0.0100 0.973 0.0157 -P4Z C30 H16 SINGLE n 1.089 0.0100 0.973 0.0157 -P4Z C30 H17 SINGLE n 1.089 0.0100 0.973 0.0157 -P4Z N33 H18 SINGLE n 1.016 0.0100 0.884 0.0200 -P4Z N33 H19 SINGLE n 1.016 0.0100 0.884 0.0200 +P4Z C29 C30 SINGLE n 1.514 0.0200 1.514 0.0200 +P4Z C31 N33 SINGLE n 1.327 0.0120 1.327 0.0120 +P4Z C28 C29 SINGLE n 1.527 0.0111 1.527 0.0111 +P4Z C31 O32 DOUBLE n 1.232 0.0100 1.232 0.0100 +P4Z C28 C31 SINGLE n 1.528 0.0100 1.528 0.0100 +P4Z C28 N27 SINGLE n 1.465 0.0100 1.465 0.0100 +P4Z C23 N27 SINGLE n 1.387 0.0200 1.387 0.0200 +P4Z C25 N26 TRIPLE n 1.143 0.0104 1.143 0.0104 +P4Z C24 C23 SINGLE y 1.402 0.0129 1.402 0.0129 +P4Z C22 C23 DOUBLE y 1.425 0.0174 1.425 0.0174 +P4Z C24 C25 SINGLE n 1.433 0.0100 1.433 0.0100 +P4Z C6 C1 DOUBLE y 1.383 0.0100 1.383 0.0100 +P4Z C1 C2 SINGLE y 1.390 0.0100 1.390 0.0100 +P4Z C21 C22 SINGLE y 1.408 0.0120 1.408 0.0120 +P4Z C20 C21 DOUBLE y 1.359 0.0125 1.359 0.0125 +P4Z C15 C24 DOUBLE y 1.421 0.0189 1.421 0.0189 +P4Z C5 C6 SINGLE y 1.393 0.0106 1.393 0.0106 +P4Z C17 C22 SINGLE y 1.410 0.0100 1.410 0.0100 +P4Z C20 N19 SINGLE y 1.359 0.0100 1.359 0.0100 +P4Z C15 C2 SINGLE n 1.480 0.0110 1.480 0.0110 +P4Z C15 N16 SINGLE y 1.320 0.0140 1.320 0.0140 +P4Z C17 N16 DOUBLE y 1.368 0.0100 1.368 0.0100 +P4Z C17 C18 SINGLE y 1.416 0.0100 1.416 0.0100 +P4Z C2 C3 DOUBLE y 1.390 0.0100 1.390 0.0100 +P4Z C11 C12 DOUBLE y 1.385 0.0100 1.385 0.0100 +P4Z C7 C12 SINGLE y 1.397 0.0100 1.397 0.0100 +P4Z C18 N19 DOUBLE y 1.304 0.0167 1.304 0.0167 +P4Z C10 C11 SINGLE y 1.383 0.0100 1.383 0.0100 +P4Z C5 C7 SINGLE n 1.484 0.0106 1.484 0.0106 +P4Z C4 C5 DOUBLE y 1.393 0.0106 1.393 0.0106 +P4Z C7 C8 DOUBLE y 1.387 0.0106 1.387 0.0106 +P4Z C10 C9 DOUBLE y 1.391 0.0100 1.391 0.0100 +P4Z C4 C3 SINGLE y 1.383 0.0100 1.383 0.0100 +P4Z C8 C9 SINGLE y 1.384 0.0100 1.384 0.0100 +P4Z C8 F14 SINGLE n 1.351 0.0103 1.351 0.0103 +P4Z C9 CL1 SINGLE n 1.727 0.0100 1.727 0.0100 +P4Z C4 H1 SINGLE n 1.085 0.0150 0.945 0.0145 +P4Z C6 H2 SINGLE n 1.085 0.0150 0.945 0.0145 +P4Z C10 H3 SINGLE n 1.085 0.0150 0.943 0.0100 +P4Z C20 H4 SINGLE n 1.085 0.0150 0.944 0.0172 +P4Z C21 H5 SINGLE n 1.085 0.0150 0.953 0.0200 +P4Z C28 H6 SINGLE n 1.092 0.0100 0.997 0.0100 +P4Z C1 H7 SINGLE n 1.085 0.0150 0.946 0.0100 +P4Z C3 H8 SINGLE n 1.085 0.0150 0.946 0.0100 +P4Z C11 H9 SINGLE n 1.085 0.0150 0.938 0.0119 +P4Z C12 H10 SINGLE n 1.085 0.0150 0.943 0.0157 +P4Z C18 H11 SINGLE n 1.085 0.0150 0.933 0.0151 +P4Z N27 H12 SINGLE n 1.013 0.0120 0.877 0.0200 +P4Z C29 H13 SINGLE n 1.092 0.0100 0.979 0.0200 +P4Z C29 H14 SINGLE n 1.092 0.0100 0.979 0.0200 +P4Z C30 H15 SINGLE n 1.092 0.0100 0.976 0.0140 +P4Z C30 H16 SINGLE n 1.092 0.0100 0.976 0.0140 +P4Z C30 H17 SINGLE n 1.092 0.0100 0.976 0.0140 +P4Z N33 H18 SINGLE n 1.013 0.0120 0.887 0.0200 +P4Z N33 H19 SINGLE n 1.013 0.0120 0.887 0.0200 loop_ _chem_comp_angle.comp_id @@ -145,96 +203,96 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -P4Z C5 C4 C3 121.164 1.50 -P4Z C5 C4 H1 119.425 1.50 -P4Z C3 C4 H1 119.412 1.50 -P4Z C6 C5 C7 121.196 1.50 -P4Z C6 C5 C4 117.607 1.50 -P4Z C7 C5 C4 121.196 1.50 -P4Z C1 C6 C5 121.164 1.50 -P4Z C1 C6 H2 119.412 1.50 -P4Z C5 C6 H2 119.425 1.50 -P4Z C12 C7 C5 120.965 1.53 -P4Z C12 C7 C8 117.334 1.50 -P4Z C5 C7 C8 121.701 2.09 -P4Z C7 C8 C9 120.773 1.50 -P4Z C7 C8 F14 119.871 1.50 -P4Z C9 C8 F14 119.356 1.50 -P4Z C11 C10 C9 120.016 1.50 -P4Z C11 C10 H3 120.243 1.50 -P4Z C9 C10 H3 119.741 1.50 -P4Z C24 C15 C2 122.174 1.79 -P4Z C24 C15 N16 121.223 1.50 -P4Z C2 C15 N16 116.603 1.50 -P4Z C22 C17 N16 122.003 1.50 -P4Z C22 C17 C18 119.569 1.50 -P4Z N16 C17 C18 118.429 1.50 -P4Z C21 C20 N19 123.805 1.50 -P4Z C21 C20 H4 118.725 1.51 -P4Z N19 C20 H4 117.470 1.50 -P4Z C22 C21 C20 119.402 1.50 -P4Z C22 C21 H5 119.803 1.50 -P4Z C20 C21 H5 120.795 1.50 -P4Z C23 C22 C21 122.295 1.55 -P4Z C23 C22 C17 118.553 1.50 -P4Z C21 C22 C17 119.152 1.50 -P4Z C23 C24 C25 120.238 2.35 -P4Z C23 C24 C15 119.882 1.50 -P4Z C25 C24 C15 119.880 1.50 -P4Z C29 C28 C31 111.673 1.77 -P4Z C29 C28 N27 110.930 1.50 -P4Z C29 C28 H6 108.161 1.50 -P4Z C31 C28 N27 111.249 2.34 -P4Z C31 C28 H6 109.765 1.50 -P4Z N27 C28 H6 108.807 1.50 -P4Z C6 C1 C2 120.932 1.50 -P4Z C6 C1 H7 119.459 1.50 -P4Z C2 C1 H7 119.609 1.50 -P4Z C1 C2 C15 120.899 1.50 -P4Z C1 C2 C3 118.202 1.50 -P4Z C15 C2 C3 120.899 1.50 -P4Z C2 C3 C4 120.932 1.50 -P4Z C2 C3 H8 119.609 1.50 -P4Z C4 C3 H8 119.459 1.50 -P4Z C10 C9 C8 119.891 1.50 -P4Z C10 C9 CL1 120.434 1.50 -P4Z C8 C9 CL1 119.675 1.50 -P4Z C12 C11 C10 120.815 1.50 -P4Z C12 C11 H9 119.662 1.50 -P4Z C10 C11 H9 119.523 1.50 -P4Z C11 C12 C7 121.171 1.50 -P4Z C11 C12 H10 119.693 1.50 -P4Z C7 C12 H10 119.135 1.50 -P4Z C15 N16 C17 118.781 1.50 -P4Z C17 C18 N19 120.661 1.87 -P4Z C17 C18 H11 120.545 1.50 -P4Z N19 C18 H11 118.793 1.50 -P4Z C20 N19 C18 117.411 1.50 -P4Z N27 C23 C24 119.101 2.55 -P4Z N27 C23 C22 121.341 1.59 -P4Z C24 C23 C22 119.558 1.50 -P4Z N26 C25 C24 177.968 1.50 -P4Z C28 N27 C23 123.646 1.99 -P4Z C28 N27 H12 118.405 1.55 -P4Z C23 N27 H12 117.948 3.00 -P4Z C30 C29 C28 112.808 1.50 -P4Z C30 C29 H13 108.917 1.50 -P4Z C30 C29 H14 108.917 1.50 -P4Z C28 C29 H13 108.605 1.50 -P4Z C28 C29 H14 108.605 1.50 -P4Z H13 C29 H14 107.741 1.50 -P4Z C29 C30 H15 109.526 1.50 -P4Z C29 C30 H16 109.526 1.50 -P4Z C29 C30 H17 109.526 1.50 -P4Z H15 C30 H16 109.380 1.50 -P4Z H15 C30 H17 109.380 1.50 -P4Z H16 C30 H17 109.380 1.50 -P4Z N33 C31 O32 123.300 1.50 -P4Z N33 C31 C28 116.936 1.50 -P4Z O32 C31 C28 119.764 1.50 -P4Z C31 N33 H18 120.017 3.00 -P4Z C31 N33 H19 120.017 3.00 -P4Z H18 N33 H19 119.966 2.38 +P4Z C5 C4 C3 121.128 1.50 +P4Z C5 C4 H1 119.486 1.50 +P4Z C3 C4 H1 119.387 1.50 +P4Z C6 C5 C7 121.175 1.80 +P4Z C6 C5 C4 117.650 1.50 +P4Z C7 C5 C4 121.175 1.80 +P4Z C1 C6 C5 121.128 1.50 +P4Z C1 C6 H2 119.387 1.50 +P4Z C5 C6 H2 119.486 1.50 +P4Z C12 C7 C5 121.838 1.50 +P4Z C12 C7 C8 117.252 1.50 +P4Z C5 C7 C8 120.909 3.00 +P4Z C7 C8 C9 120.695 1.50 +P4Z C7 C8 F14 119.898 1.50 +P4Z C9 C8 F14 119.407 1.50 +P4Z C11 C10 C9 119.887 1.50 +P4Z C11 C10 H3 120.286 1.50 +P4Z C9 C10 H3 119.827 1.50 +P4Z C24 C15 C2 122.194 3.00 +P4Z C24 C15 N16 121.185 1.50 +P4Z C2 C15 N16 116.622 1.50 +P4Z C22 C17 N16 122.287 1.50 +P4Z C22 C17 C18 119.286 3.00 +P4Z N16 C17 C18 118.427 3.00 +P4Z C21 C20 N19 123.672 1.50 +P4Z C21 C20 H4 118.654 1.74 +P4Z N19 C20 H4 117.673 1.50 +P4Z C22 C21 C20 118.936 3.00 +P4Z C22 C21 H5 119.997 1.50 +P4Z C20 C21 H5 121.067 2.05 +P4Z C23 C22 C21 122.425 2.12 +P4Z C23 C22 C17 118.786 1.50 +P4Z C21 C22 C17 118.789 1.50 +P4Z C23 C24 C25 122.066 1.51 +P4Z C23 C24 C15 120.413 1.50 +P4Z C25 C24 C15 117.521 3.00 +P4Z C29 C28 C31 111.871 3.00 +P4Z C29 C28 N27 112.126 1.50 +P4Z C29 C28 H6 108.399 1.75 +P4Z C31 C28 N27 106.442 1.50 +P4Z C31 C28 H6 108.120 3.00 +P4Z N27 C28 H6 108.590 1.50 +P4Z C6 C1 C2 120.942 1.50 +P4Z C6 C1 H7 119.420 1.50 +P4Z C2 C1 H7 119.639 1.50 +P4Z C1 C2 C15 120.894 1.50 +P4Z C1 C2 C3 118.212 1.50 +P4Z C15 C2 C3 120.894 1.50 +P4Z C2 C3 C4 120.942 1.50 +P4Z C2 C3 H8 119.639 1.50 +P4Z C4 C3 H8 119.420 1.50 +P4Z C10 C9 C8 119.849 1.50 +P4Z C10 C9 CL1 120.446 1.50 +P4Z C8 C9 CL1 119.705 1.50 +P4Z C12 C11 C10 120.707 1.50 +P4Z C12 C11 H9 119.718 1.50 +P4Z C10 C11 H9 119.575 1.50 +P4Z C11 C12 C7 121.609 1.50 +P4Z C11 C12 H10 119.453 1.50 +P4Z C7 C12 H10 118.938 1.50 +P4Z C15 N16 C17 119.285 1.50 +P4Z C17 C18 N19 122.521 1.50 +P4Z C17 C18 H11 119.790 3.00 +P4Z N19 C18 H11 117.688 2.86 +P4Z C20 N19 C18 116.796 1.50 +P4Z N27 C23 C24 120.306 3.00 +P4Z N27 C23 C22 121.649 3.00 +P4Z C24 C23 C22 118.044 2.11 +P4Z N26 C25 C24 180.000 3.00 +P4Z C28 N27 C23 123.424 3.00 +P4Z C28 N27 H12 117.271 3.00 +P4Z C23 N27 H12 119.305 3.00 +P4Z C30 C29 C28 112.612 1.58 +P4Z C30 C29 H13 108.779 1.50 +P4Z C30 C29 H14 108.779 1.50 +P4Z C28 C29 H13 108.710 1.50 +P4Z C28 C29 H14 108.710 1.50 +P4Z H13 C29 H14 107.926 3.00 +P4Z C29 C30 H15 109.523 1.50 +P4Z C29 C30 H16 109.523 1.50 +P4Z C29 C30 H17 109.523 1.50 +P4Z H15 C30 H16 109.381 1.50 +P4Z H15 C30 H17 109.381 1.50 +P4Z H16 C30 H17 109.381 1.50 +P4Z N33 C31 O32 123.452 1.50 +P4Z N33 C31 C28 116.380 1.85 +P4Z O32 C31 C28 120.168 1.50 +P4Z C31 N33 H18 119.943 3.00 +P4Z C31 N33 H19 119.943 3.00 +P4Z H18 N33 H19 120.114 3.00 loop_ _chem_comp_tor.comp_id @@ -246,38 +304,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -P4Z const_51 C3 C4 C5 C6 0.000 10.0 2 -P4Z const_81 C2 C3 C4 C5 0.000 10.0 2 -P4Z const_32 C21 C22 C23 N27 0.000 10.0 2 -P4Z const_28 N27 C23 C24 C25 0.000 10.0 2 -P4Z other_tor_1 N26 C25 C24 C23 90.000 10.0 1 -P4Z sp2_sp3_7 C23 N27 C28 C29 0.000 10.0 6 -P4Z sp3_sp3_10 C31 C28 C29 C30 180.000 10.0 3 -P4Z sp2_sp3_1 N33 C31 C28 C29 0.000 10.0 6 -P4Z const_64 C6 C1 C2 C15 180.000 10.0 2 -P4Z const_67 C1 C2 C3 C4 0.000 10.0 2 -P4Z const_sp2_sp2_5 C10 C11 C12 C7 0.000 5.0 2 -P4Z const_57 C7 C5 C6 C1 180.000 10.0 2 -P4Z sp2_sp2_13 C6 C5 C7 C12 180.000 5.0 2 -P4Z const_49 C17 C18 N19 C20 0.000 10.0 2 -P4Z sp2_sp2_5 C24 C23 N27 C28 180.000 5.0 2 -P4Z sp3_sp3_1 C28 C29 C30 H15 180.000 10.0 3 -P4Z const_59 C2 C1 C6 C5 0.000 10.0 2 -P4Z sp2_sp2_3 O32 C31 N33 H18 0.000 5.0 2 -P4Z const_sp2_sp2_2 C11 C12 C7 C5 180.000 5.0 2 -P4Z const_78 C12 C7 C8 F14 180.000 10.0 2 -P4Z const_20 F14 C8 C9 CL1 0.000 10.0 2 -P4Z const_14 C11 C10 C9 CL1 180.000 10.0 2 -P4Z const_sp2_sp2_9 C9 C10 C11 C12 0.000 5.0 2 -P4Z const_24 C2 C15 C24 C25 0.000 10.0 2 -P4Z sp2_sp2_9 C24 C15 C2 C1 180.000 5.0 2 -P4Z const_71 C24 C15 N16 C17 0.000 10.0 2 -P4Z const_33 N16 C17 C22 C23 0.000 10.0 2 -P4Z const_37 C22 C17 N16 C15 0.000 10.0 2 -P4Z const_73 C22 C17 C18 N19 0.000 10.0 2 -P4Z const_47 C21 C20 N19 C18 0.000 10.0 2 -P4Z const_43 N19 C20 C21 C22 0.000 10.0 2 -P4Z const_40 C20 C21 C22 C23 180.000 10.0 2 +P4Z const_0 C3 C4 C5 C6 0.000 0.0 1 +P4Z const_1 C2 C3 C4 C5 0.000 0.0 1 +P4Z const_2 C21 C22 C23 N27 0.000 0.0 1 +P4Z const_3 N27 C23 C24 C25 0.000 0.0 1 +P4Z sp2_sp3_1 C23 N27 C28 C29 0.000 20.0 6 +P4Z sp3_sp3_1 C31 C28 C29 C30 180.000 10.0 3 +P4Z sp2_sp3_2 N33 C31 C28 C29 0.000 20.0 6 +P4Z const_4 C6 C1 C2 C15 180.000 0.0 1 +P4Z const_5 C1 C2 C3 C4 0.000 0.0 1 +P4Z const_6 C10 C11 C12 C7 0.000 0.0 1 +P4Z const_7 C7 C5 C6 C1 180.000 0.0 1 +P4Z sp2_sp2_1 C6 C5 C7 C12 180.000 5.0 2 +P4Z const_8 C17 C18 N19 C20 0.000 0.0 1 +P4Z sp2_sp2_2 C24 C23 N27 C28 180.000 5.0 2 +P4Z sp3_sp3_2 C28 C29 C30 H15 180.000 10.0 3 +P4Z const_9 C2 C1 C6 C5 0.000 0.0 1 +P4Z sp2_sp2_3 O32 C31 N33 H18 0.000 5.0 2 +P4Z const_10 C11 C12 C7 C5 180.000 0.0 1 +P4Z const_11 C12 C7 C8 F14 180.000 0.0 1 +P4Z const_12 F14 C8 C9 CL1 0.000 0.0 1 +P4Z const_13 C11 C10 C9 CL1 180.000 0.0 1 +P4Z const_14 C9 C10 C11 C12 0.000 0.0 1 +P4Z const_15 C2 C15 C24 C25 0.000 0.0 1 +P4Z sp2_sp2_4 C24 C15 C2 C1 180.000 5.0 2 +P4Z const_16 C24 C15 N16 C17 0.000 0.0 1 +P4Z const_17 N16 C17 C22 C23 0.000 0.0 1 +P4Z const_18 C22 C17 N16 C15 0.000 0.0 1 +P4Z const_19 C22 C17 C18 N19 0.000 0.0 1 +P4Z const_20 C21 C20 N19 C18 0.000 0.0 1 +P4Z const_21 N19 C20 C21 C22 0.000 0.0 1 +P4Z const_22 C20 C21 C22 C23 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -294,58 +351,94 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +P4Z plan-1 C1 0.020 P4Z plan-1 C15 0.020 -P4Z plan-1 C17 0.020 -P4Z plan-1 C18 0.020 -P4Z plan-1 C2 0.020 -P4Z plan-1 C20 0.020 -P4Z plan-1 C21 0.020 -P4Z plan-1 C22 0.020 -P4Z plan-1 C23 0.020 -P4Z plan-1 C24 0.020 -P4Z plan-1 C25 0.020 -P4Z plan-1 H11 0.020 -P4Z plan-1 H4 0.020 -P4Z plan-1 H5 0.020 -P4Z plan-1 N16 0.020 -P4Z plan-1 N19 0.020 -P4Z plan-1 N27 0.020 -P4Z plan-2 C1 0.020 +P4Z plan-1 C2 0.020 +P4Z plan-1 C3 0.020 +P4Z plan-1 C4 0.020 +P4Z plan-1 C5 0.020 +P4Z plan-1 C6 0.020 +P4Z plan-1 C7 0.020 +P4Z plan-1 H1 0.020 +P4Z plan-1 H2 0.020 +P4Z plan-1 H7 0.020 +P4Z plan-1 H8 0.020 P4Z plan-2 C15 0.020 -P4Z plan-2 C2 0.020 -P4Z plan-2 C3 0.020 -P4Z plan-2 C4 0.020 -P4Z plan-2 C5 0.020 -P4Z plan-2 C6 0.020 -P4Z plan-2 C7 0.020 -P4Z plan-2 H1 0.020 -P4Z plan-2 H2 0.020 -P4Z plan-2 H7 0.020 -P4Z plan-2 H8 0.020 -P4Z plan-3 C10 0.020 -P4Z plan-3 C11 0.020 -P4Z plan-3 C12 0.020 -P4Z plan-3 C5 0.020 -P4Z plan-3 C7 0.020 -P4Z plan-3 C8 0.020 -P4Z plan-3 C9 0.020 -P4Z plan-3 CL1 0.020 -P4Z plan-3 F14 0.020 -P4Z plan-3 H10 0.020 -P4Z plan-3 H3 0.020 -P4Z plan-3 H9 0.020 -P4Z plan-4 C23 0.020 -P4Z plan-4 C28 0.020 -P4Z plan-4 H12 0.020 -P4Z plan-4 N27 0.020 +P4Z plan-2 C17 0.020 +P4Z plan-2 C18 0.020 +P4Z plan-2 C2 0.020 +P4Z plan-2 C21 0.020 +P4Z plan-2 C22 0.020 +P4Z plan-2 C23 0.020 +P4Z plan-2 C24 0.020 +P4Z plan-2 C25 0.020 +P4Z plan-2 N16 0.020 +P4Z plan-2 N27 0.020 +P4Z plan-3 C17 0.020 +P4Z plan-3 C18 0.020 +P4Z plan-3 C20 0.020 +P4Z plan-3 C21 0.020 +P4Z plan-3 C22 0.020 +P4Z plan-3 C23 0.020 +P4Z plan-3 H11 0.020 +P4Z plan-3 H4 0.020 +P4Z plan-3 H5 0.020 +P4Z plan-3 N16 0.020 +P4Z plan-3 N19 0.020 +P4Z plan-4 C10 0.020 +P4Z plan-4 C11 0.020 +P4Z plan-4 C12 0.020 +P4Z plan-4 C5 0.020 +P4Z plan-4 C7 0.020 +P4Z plan-4 C8 0.020 +P4Z plan-4 C9 0.020 +P4Z plan-4 CL1 0.020 +P4Z plan-4 F14 0.020 +P4Z plan-4 H10 0.020 +P4Z plan-4 H3 0.020 +P4Z plan-4 H9 0.020 +P4Z plan-5 C23 0.020 P4Z plan-5 C28 0.020 -P4Z plan-5 C31 0.020 -P4Z plan-5 N33 0.020 -P4Z plan-5 O32 0.020 +P4Z plan-5 H12 0.020 +P4Z plan-5 N27 0.020 +P4Z plan-6 C28 0.020 P4Z plan-6 C31 0.020 -P4Z plan-6 H18 0.020 -P4Z plan-6 H19 0.020 P4Z plan-6 N33 0.020 +P4Z plan-6 O32 0.020 +P4Z plan-7 C31 0.020 +P4Z plan-7 H18 0.020 +P4Z plan-7 H19 0.020 +P4Z plan-7 N33 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +P4Z ring-1 C4 YES +P4Z ring-1 C5 YES +P4Z ring-1 C6 YES +P4Z ring-1 C1 YES +P4Z ring-1 C2 YES +P4Z ring-1 C3 YES +P4Z ring-2 C15 YES +P4Z ring-2 C17 YES +P4Z ring-2 C22 YES +P4Z ring-2 C24 YES +P4Z ring-2 N16 YES +P4Z ring-2 C23 YES +P4Z ring-3 C17 YES +P4Z ring-3 C20 YES +P4Z ring-3 C21 YES +P4Z ring-3 C22 YES +P4Z ring-3 C18 YES +P4Z ring-3 N19 YES +P4Z ring-4 C7 YES +P4Z ring-4 C8 YES +P4Z ring-4 C10 YES +P4Z ring-4 C9 YES +P4Z ring-4 C11 YES +P4Z ring-4 C12 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -353,19 +446,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -P4Z InChI InChI 1.03 InChI=1S/C25H19ClFN5O/c1-2-20(25(29)33)31-24-17-10-11-30-13-21(17)32-23(18(24)12-28)15-8-6-14(7-9-15)16-4-3-5-19(26)22(16)27/h3-11,13,20H,2H2,1H3,(H2,29,33)(H,31,32)/t20-/m1/s1 -P4Z InChIKey InChI 1.03 LACMSNCHWBQXEK-HXUWFJFHSA-N -P4Z SMILES_CANONICAL CACTVS 3.385 CC[C@@H](Nc1c2ccncc2nc(c3ccc(cc3)c4cccc(Cl)c4F)c1C#N)C(N)=O -P4Z SMILES CACTVS 3.385 CC[CH](Nc1c2ccncc2nc(c3ccc(cc3)c4cccc(Cl)c4F)c1C#N)C(N)=O -P4Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC[C@H](C(=O)N)Nc1c2ccncc2nc(c1C#N)c3ccc(cc3)c4cccc(c4F)Cl -P4Z SMILES "OpenEye OEToolkits" 2.0.7 CCC(C(=O)N)Nc1c2ccncc2nc(c1C#N)c3ccc(cc3)c4cccc(c4F)Cl +P4Z InChI InChI 1.03 "InChI=1S/C25H19ClFN5O/c1-2-20(25(29)33)31-24-17-10-11-30-13-21(17)32-23(18(24)12-28)15-8-6-14(7-9-15)16-4-3-5-19(26)22(16)27/h3-11,13,20H,2H2,1H3,(H2,29,33)(H,31,32)/t20-/m1/s1" +P4Z InChIKey InChI 1.03 LACMSNCHWBQXEK-HXUWFJFHSA-N +P4Z SMILES_CANONICAL CACTVS 3.385 "CC[C@@H](Nc1c2ccncc2nc(c3ccc(cc3)c4cccc(Cl)c4F)c1C#N)C(N)=O" +P4Z SMILES CACTVS 3.385 "CC[CH](Nc1c2ccncc2nc(c3ccc(cc3)c4cccc(Cl)c4F)c1C#N)C(N)=O" +P4Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@H](C(=O)N)Nc1c2ccncc2nc(c1C#N)c3ccc(cc3)c4cccc(c4F)Cl" +P4Z SMILES "OpenEye OEToolkits" 2.0.7 "CCC(C(=O)N)Nc1c2ccncc2nc(c1C#N)c3ccc(cc3)c4cccc(c4F)Cl" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -P4Z acedrg 243 "dictionary generator" -P4Z acedrg_database 11 "data source" -P4Z rdkit 2017.03.2 "Chemoinformatics tool" -P4Z refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +P4Z acedrg 326 "dictionary generator" +P4Z acedrg_database 12 "data source" +P4Z rdkit 2023.03.3 "Chemoinformatics tool" +P4Z servalcat 0.4.120 'optimization tool' diff --git a/p/P51.cif b/p/P51.cif index 8af85bbe8..22d76e83b 100644 --- a/p/P51.cif +++ b/p/P51.cif @@ -7,153 +7,220 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -P51 P51 2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-(3-phenoxyprop-1-yn-1-yl)phenol NON-POLYMER 61 30 . +P51 P51 "2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-(3-phenoxyprop-1-yn-1-yl)phenol" NON-POLYMER 61 30 . data_comp_P51 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -P51 C01 C CR6 0 125.032 102.483 -44.553 -P51 C04 C CSP 0 125.247 101.576 -45.652 -P51 C05 C CSP 0 125.554 100.810 -46.524 -P51 C06 C CH2 0 126.098 100.022 -47.640 -P51 O O O2 0 125.203 99.978 -48.759 -P51 C07 C CR6 0 124.834 101.157 -49.356 -P51 C1 C CR6 0 124.077 104.560 -43.707 -P51 N1 N NT 0 124.127 107.037 -43.911 -P51 O1 O OH1 0 124.401 105.119 -41.385 -P51 C02 C CR16 0 125.547 102.196 -43.286 -P51 C2 C CH2 0 123.291 105.829 -43.932 -P51 N2 N NT 0 125.860 110.940 -44.691 -P51 C03 C CH2 0 123.338 108.229 -43.612 -P51 C3 C CR16 0 124.303 103.664 -44.746 -P51 C4 C CR6 0 125.330 103.081 -42.240 -P51 C7 C CR6 0 124.602 104.258 -42.440 -P51 C8 C CH2 0 124.223 109.462 -43.491 -P51 C10 C CH1 0 125.039 109.700 -44.761 -P51 C11 C CH2 0 126.902 111.090 -45.732 -P51 C12 C CH3 0 126.379 111.157 -47.148 -P51 C13 C CH2 0 125.086 112.184 -44.472 -P51 C14 C CH3 0 125.172 112.711 -43.064 -P51 C15 C CH2 0 125.779 108.410 -45.119 -P51 C16 C CH2 0 124.832 107.220 -45.177 -P51 I2 I I 0 126.096 102.662 -40.338 -P51 C08 C CR16 0 123.476 101.435 -49.476 -P51 C09 C CR16 0 123.070 102.617 -50.081 -P51 C17 C CR16 0 124.000 103.514 -50.567 -P51 C18 C CR16 0 125.345 103.234 -50.451 -P51 C C CR16 0 125.774 102.057 -49.852 -P51 H061 H H 0 126.267 99.106 -47.329 -P51 H062 H H 0 126.955 100.407 -47.922 -P51 H1 H H 0 123.872 104.898 -40.743 -P51 H02 H H 0 126.038 101.405 -43.145 -P51 H21C H H 0 122.603 105.896 -43.233 -P51 H22C H H 0 122.828 105.771 -44.796 -P51 H031 H H 0 122.683 108.369 -44.318 -P51 H032 H H 0 122.857 108.101 -42.776 -P51 H3 H H 0 123.954 103.861 -45.601 -P51 H81C H H 0 124.835 109.349 -42.731 -P51 H82C H H 0 123.656 110.241 -43.307 -P51 H10 H H 0 124.390 109.860 -45.489 -P51 H111 H H 0 127.541 110.342 -45.660 -P51 H112 H H 0 127.410 111.918 -45.547 -P51 H121 H H 0 127.122 111.282 -47.761 -P51 H122 H H 0 125.764 111.903 -47.234 -P51 H123 H H 0 125.917 110.333 -47.370 -P51 H131 H H 0 124.138 112.023 -44.696 -P51 H132 H H 0 125.414 112.885 -45.087 -P51 H141 H H 0 124.492 113.391 -42.931 -P51 H142 H H 0 126.050 113.099 -42.917 -P51 H143 H H 0 125.031 111.985 -42.435 -P51 H151 H H 0 126.477 108.240 -44.449 -P51 H152 H H 0 126.215 108.505 -45.993 -P51 H161 H H 0 124.185 107.359 -45.890 -P51 H162 H H 0 125.341 106.418 -45.387 -P51 H08 H H 0 122.837 100.826 -49.146 -P51 H09 H H 0 122.149 102.806 -50.159 -P51 H17 H H 0 123.716 104.315 -50.978 -P51 H18 H H 0 125.983 103.845 -50.783 -P51 H H H 0 126.694 101.872 -49.774 +P51 C01 C01 C CR6 0 125.335 102.480 -44.487 +P51 C04 C04 C CSP 0 125.535 101.561 -45.585 +P51 C05 C05 C CSP 0 125.686 100.835 -46.526 +P51 C06 C06 C CH2 0 125.849 99.985 -47.712 +P51 O O O O 0 124.740 100.151 -48.614 +P51 C07 C07 C CR6 0 124.578 101.288 -49.386 +P51 C1 C1 C CR6 0 124.319 104.521 -43.649 +P51 N1 N1 N N30 0 124.223 107.013 -43.872 +P51 O1 O1 O OH1 0 124.694 105.199 -41.414 +P51 C02 C02 C CR16 0 125.931 102.254 -43.251 +P51 C2 C2 C CH2 0 123.454 105.745 -43.862 +P51 N2 N2 N N30 0 125.759 111.130 -44.732 +P51 C03 C03 C CH2 0 123.398 108.171 -43.482 +P51 C3 C3 C CR16 0 124.537 103.611 -44.673 +P51 C4 C4 C CR6 0 125.723 103.155 -42.215 +P51 C7 C7 C CR6 0 124.924 104.285 -42.406 +P51 C8 C8 C CH2 0 124.242 109.470 -43.388 +P51 C10 C10 C CH1 0 124.990 109.787 -44.707 +P51 C11 C11 C CH2 0 126.764 111.395 -45.821 +P51 C12 C12 C CH3 0 126.287 111.498 -47.260 +P51 C13 C13 C CH2 0 125.027 112.381 -44.334 +P51 C14 C14 C CH3 0 125.465 112.950 -43.001 +P51 C15 C15 C CH2 0 125.779 108.522 -45.126 +P51 C16 C16 C CH2 0 124.891 107.253 -45.164 +P51 I2 I2 I I 0 126.631 102.788 -40.362 +P51 C08 C08 C CR16 0 123.397 101.227 -50.112 +P51 C09 C09 C CR16 0 123.046 102.271 -50.951 +P51 C17 C17 C CR16 0 123.858 103.369 -51.082 +P51 C18 C18 C CR16 0 125.031 103.435 -50.371 +P51 C C C CR16 0 125.404 102.404 -49.524 +P51 H061 H061 H H 0 125.902 99.049 -47.431 +P51 H062 H062 H H 0 126.686 100.213 -48.165 +P51 H1 H1 H H 0 125.071 105.036 -40.669 +P51 H02 H02 H H 0 126.469 101.492 -43.123 +P51 H21C H21C H H 0 122.775 105.773 -43.151 +P51 H22C H22C H H 0 122.954 105.656 -44.705 +P51 H031 H031 H H 0 122.991 108.003 -42.612 +P51 H032 H032 H H 0 122.677 108.300 -44.130 +P51 H3 H3 H H 0 124.135 103.765 -45.514 +P51 H81C H81C H H 0 124.901 109.379 -42.655 +P51 H82C H82C H H 0 123.639 110.217 -43.158 +P51 H10 H10 H H 0 124.296 109.898 -45.383 +P51 H111 H111 H H 0 127.441 110.693 -45.784 +P51 H112 H112 H H 0 127.232 112.230 -45.607 +P51 H121 H121 H H 0 127.048 111.686 -47.842 +P51 H122 H122 H H 0 125.634 112.219 -47.339 +P51 H123 H123 H H 0 125.875 110.656 -47.531 +P51 H131 H131 H H 0 124.066 112.203 -44.296 +P51 H132 H132 H H 0 125.157 113.072 -45.014 +P51 H141 H141 H H 0 124.948 113.753 -42.803 +P51 H142 H142 H H 0 126.414 113.176 -43.039 +P51 H143 H143 H H 0 125.317 112.288 -42.299 +P51 H151 H151 H H 0 126.526 108.380 -44.492 +P51 H152 H152 H H 0 126.169 108.656 -46.024 +P51 H161 H161 H H 0 124.223 107.349 -45.872 +P51 H162 H162 H H 0 125.454 106.488 -45.387 +P51 H08 H08 H H 0 122.830 100.476 -50.027 +P51 H09 H09 H H 0 122.239 102.223 -51.439 +P51 H17 H17 H H 0 123.612 104.076 -51.658 +P51 H18 H18 H H 0 125.591 104.189 -50.459 +P51 H H H H 0 126.213 102.466 -49.041 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +P51 C01 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|C<4>,1|I<1>} +P51 C04 C(C[6a]C[6a]2)(CC) +P51 C05 C(CC[6a])(CHHO) +P51 C06 C(OC[6a])(CC)(H)2 +P51 O O(C[6a]C[6a]2)(CCHH) +P51 C07 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +P51 C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN[6]HH){1|C<2>,1|C<3>,1|I<1>} +P51 N1 N[6](C[6]C[6]HH)2(CC[6a]HH){1|C<4>,4|H<1>} +P51 O1 O(C[6a]C[6a]2)(H) +P51 C02 C[6a](C[6a]C[6a]C)(C[6a]C[6a]I)(H){1|C<3>,1|H<1>,1|O<2>} +P51 C2 C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +P51 N2 N(C[6]C[6]2H)(CCHH)2 +P51 C03 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +P51 C3 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|O<2>} +P51 C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(I){1|C<2>,1|C<3>,1|C<4>} +P51 C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]I)(OH){1|C<3>,2|H<1>} +P51 C8 C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +P51 C10 C[6](C[6]C[6]HH)2(NCC)(H){1|N<3>,4|H<1>} +P51 C11 C(NC[6]C)(CH3)(H)2 +P51 C12 C(CHHN)(H)3 +P51 C13 C(NC[6]C)(CH3)(H)2 +P51 C14 C(CHHN)(H)3 +P51 C15 C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +P51 C16 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +P51 I2 I(C[6a]C[6a]2) +P51 C08 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +P51 C09 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +P51 C17 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +P51 C18 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +P51 C C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +P51 H061 H(CCHO) +P51 H062 H(CCHO) +P51 H1 H(OC[6a]) +P51 H02 H(C[6a]C[6a]2) +P51 H21C H(CC[6a]N[6]H) +P51 H22C H(CC[6a]N[6]H) +P51 H031 H(C[6]C[6]N[6]H) +P51 H032 H(C[6]C[6]N[6]H) +P51 H3 H(C[6a]C[6a]2) +P51 H81C H(C[6]C[6]2H) +P51 H82C H(C[6]C[6]2H) +P51 H10 H(C[6]C[6]2N) +P51 H111 H(CCHN) +P51 H112 H(CCHN) +P51 H121 H(CCHH) +P51 H122 H(CCHH) +P51 H123 H(CCHH) +P51 H131 H(CCHN) +P51 H132 H(CCHN) +P51 H141 H(CCHH) +P51 H142 H(CCHH) +P51 H143 H(CCHH) +P51 H151 H(C[6]C[6]2H) +P51 H152 H(C[6]C[6]2H) +P51 H161 H(C[6]C[6]N[6]H) +P51 H162 H(C[6]C[6]N[6]H) +P51 H08 H(C[6a]C[6a]2) +P51 H09 H(C[6a]C[6a]2) +P51 H17 H(C[6a]C[6a]2) +P51 H18 H(C[6a]C[6a]2) +P51 H H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -P51 C01 C04 SINGLE n 1.440 0.0134 1.440 0.0134 -P51 C01 C02 DOUBLE y 1.394 0.0100 1.394 0.0100 -P51 C01 C3 SINGLE y 1.396 0.0119 1.396 0.0119 -P51 C04 C05 TRIPLE n 1.192 0.0100 1.192 0.0100 -P51 C05 C06 SINGLE n 1.464 0.0100 1.464 0.0100 -P51 C06 O SINGLE n 1.430 0.0100 1.430 0.0100 -P51 O C07 SINGLE n 1.370 0.0100 1.370 0.0100 -P51 C07 C08 DOUBLE y 1.386 0.0109 1.386 0.0109 -P51 C07 C SINGLE y 1.386 0.0109 1.386 0.0109 -P51 C1 C2 SINGLE n 1.508 0.0100 1.508 0.0100 -P51 C1 C3 DOUBLE y 1.385 0.0100 1.385 0.0100 -P51 C1 C7 SINGLE y 1.398 0.0100 1.398 0.0100 -P51 N1 C2 SINGLE n 1.465 0.0100 1.465 0.0100 -P51 N1 C03 SINGLE n 1.458 0.0100 1.458 0.0100 -P51 N1 C16 SINGLE n 1.458 0.0100 1.458 0.0100 -P51 O1 C7 SINGLE n 1.374 0.0155 1.374 0.0155 -P51 C02 C4 SINGLE y 1.377 0.0200 1.377 0.0200 -P51 N2 C10 SINGLE n 1.475 0.0100 1.475 0.0100 -P51 N2 C11 SINGLE n 1.473 0.0100 1.473 0.0100 -P51 N2 C13 SINGLE n 1.473 0.0100 1.473 0.0100 -P51 C03 C8 SINGLE n 1.517 0.0183 1.517 0.0183 -P51 C4 C7 DOUBLE y 1.395 0.0100 1.395 0.0100 -P51 C4 I2 SINGLE n 2.092 0.0100 2.092 0.0100 -P51 C8 C10 SINGLE n 1.523 0.0100 1.523 0.0100 -P51 C10 C15 SINGLE n 1.523 0.0100 1.523 0.0100 -P51 C11 C12 SINGLE n 1.504 0.0200 1.504 0.0200 -P51 C13 C14 SINGLE n 1.504 0.0200 1.504 0.0200 -P51 C15 C16 SINGLE n 1.517 0.0183 1.517 0.0183 -P51 C08 C09 SINGLE y 1.385 0.0100 1.385 0.0100 -P51 C09 C17 DOUBLE y 1.376 0.0124 1.376 0.0124 -P51 C17 C18 SINGLE y 1.375 0.0126 1.375 0.0126 -P51 C18 C DOUBLE y 1.385 0.0100 1.385 0.0100 -P51 C06 H061 SINGLE n 1.089 0.0100 0.979 0.0110 -P51 C06 H062 SINGLE n 1.089 0.0100 0.979 0.0110 -P51 O1 H1 SINGLE n 0.966 0.0059 0.861 0.0200 -P51 C02 H02 SINGLE n 1.082 0.0130 0.942 0.0154 -P51 C2 H21C SINGLE n 1.089 0.0100 0.982 0.0103 -P51 C2 H22C SINGLE n 1.089 0.0100 0.982 0.0103 -P51 C03 H031 SINGLE n 1.089 0.0100 0.973 0.0129 -P51 C03 H032 SINGLE n 1.089 0.0100 0.973 0.0129 -P51 C3 H3 SINGLE n 1.082 0.0130 0.944 0.0123 -P51 C8 H81C SINGLE n 1.089 0.0100 0.982 0.0100 -P51 C8 H82C SINGLE n 1.089 0.0100 0.982 0.0100 -P51 C10 H10 SINGLE n 1.089 0.0100 0.988 0.0199 -P51 C11 H111 SINGLE n 1.089 0.0100 0.988 0.0200 -P51 C11 H112 SINGLE n 1.089 0.0100 0.988 0.0200 -P51 C12 H121 SINGLE n 1.089 0.0100 0.971 0.0145 -P51 C12 H122 SINGLE n 1.089 0.0100 0.971 0.0145 -P51 C12 H123 SINGLE n 1.089 0.0100 0.971 0.0145 -P51 C13 H131 SINGLE n 1.089 0.0100 0.988 0.0200 -P51 C13 H132 SINGLE n 1.089 0.0100 0.988 0.0200 -P51 C14 H141 SINGLE n 1.089 0.0100 0.971 0.0145 -P51 C14 H142 SINGLE n 1.089 0.0100 0.971 0.0145 -P51 C14 H143 SINGLE n 1.089 0.0100 0.971 0.0145 -P51 C15 H151 SINGLE n 1.089 0.0100 0.982 0.0100 -P51 C15 H152 SINGLE n 1.089 0.0100 0.982 0.0100 -P51 C16 H161 SINGLE n 1.089 0.0100 0.973 0.0129 -P51 C16 H162 SINGLE n 1.089 0.0100 0.973 0.0129 -P51 C08 H08 SINGLE n 1.082 0.0130 0.942 0.0163 -P51 C09 H09 SINGLE n 1.082 0.0130 0.943 0.0183 -P51 C17 H17 SINGLE n 1.082 0.0130 0.944 0.0161 -P51 C18 H18 SINGLE n 1.082 0.0130 0.943 0.0183 -P51 C H SINGLE n 1.082 0.0130 0.942 0.0163 +P51 C01 C04 SINGLE n 1.446 0.0100 1.446 0.0100 +P51 C01 C02 DOUBLE y 1.392 0.0125 1.392 0.0125 +P51 C01 C3 SINGLE y 1.397 0.0116 1.397 0.0116 +P51 C04 C05 TRIPLE n 1.199 0.0104 1.199 0.0104 +P51 C05 C06 SINGLE n 1.467 0.0106 1.467 0.0106 +P51 C06 O SINGLE n 1.431 0.0132 1.431 0.0132 +P51 O C07 SINGLE n 1.371 0.0114 1.371 0.0114 +P51 C07 C08 DOUBLE y 1.385 0.0121 1.385 0.0121 +P51 C07 C SINGLE y 1.385 0.0121 1.385 0.0121 +P51 C1 C2 SINGLE n 1.510 0.0100 1.510 0.0100 +P51 C1 C3 DOUBLE y 1.385 0.0100 1.385 0.0100 +P51 C1 C7 SINGLE y 1.401 0.0100 1.401 0.0100 +P51 N1 C2 SINGLE n 1.467 0.0103 1.467 0.0103 +P51 N1 C03 SINGLE n 1.460 0.0100 1.460 0.0100 +P51 N1 C16 SINGLE n 1.460 0.0100 1.460 0.0100 +P51 O1 C7 SINGLE n 1.364 0.0107 1.364 0.0107 +P51 C02 C4 SINGLE y 1.389 0.0100 1.389 0.0100 +P51 N2 C10 SINGLE n 1.483 0.0156 1.483 0.0156 +P51 N2 C11 SINGLE n 1.469 0.0131 1.469 0.0131 +P51 N2 C13 SINGLE n 1.469 0.0131 1.469 0.0131 +P51 C03 C8 SINGLE n 1.528 0.0200 1.528 0.0200 +P51 C4 C7 DOUBLE y 1.391 0.0108 1.391 0.0108 +P51 C4 I2 SINGLE n 2.094 0.0100 2.094 0.0100 +P51 C8 C10 SINGLE n 1.533 0.0106 1.533 0.0106 +P51 C10 C15 SINGLE n 1.533 0.0106 1.533 0.0106 +P51 C11 C12 SINGLE n 1.513 0.0100 1.513 0.0100 +P51 C13 C14 SINGLE n 1.513 0.0100 1.513 0.0100 +P51 C15 C16 SINGLE n 1.528 0.0200 1.528 0.0200 +P51 C08 C09 SINGLE y 1.385 0.0116 1.385 0.0116 +P51 C09 C17 DOUBLE y 1.376 0.0151 1.376 0.0151 +P51 C17 C18 SINGLE y 1.376 0.0147 1.376 0.0147 +P51 C18 C DOUBLE y 1.385 0.0116 1.385 0.0116 +P51 C06 H061 SINGLE n 1.092 0.0100 0.979 0.0108 +P51 C06 H062 SINGLE n 1.092 0.0100 0.979 0.0108 +P51 O1 H1 SINGLE n 0.966 0.0059 0.858 0.0200 +P51 C02 H02 SINGLE n 1.085 0.0150 0.941 0.0148 +P51 C2 H21C SINGLE n 1.092 0.0100 0.982 0.0141 +P51 C2 H22C SINGLE n 1.092 0.0100 0.982 0.0141 +P51 C03 H031 SINGLE n 1.092 0.0100 0.973 0.0187 +P51 C03 H032 SINGLE n 1.092 0.0100 0.973 0.0187 +P51 C3 H3 SINGLE n 1.085 0.0150 0.945 0.0132 +P51 C8 H81C SINGLE n 1.092 0.0100 0.989 0.0113 +P51 C8 H82C SINGLE n 1.092 0.0100 0.989 0.0113 +P51 C10 H10 SINGLE n 1.092 0.0100 0.972 0.0186 +P51 C11 H111 SINGLE n 1.092 0.0100 0.978 0.0200 +P51 C11 H112 SINGLE n 1.092 0.0100 0.978 0.0200 +P51 C12 H121 SINGLE n 1.092 0.0100 0.976 0.0140 +P51 C12 H122 SINGLE n 1.092 0.0100 0.976 0.0140 +P51 C12 H123 SINGLE n 1.092 0.0100 0.976 0.0140 +P51 C13 H131 SINGLE n 1.092 0.0100 0.978 0.0200 +P51 C13 H132 SINGLE n 1.092 0.0100 0.978 0.0200 +P51 C14 H141 SINGLE n 1.092 0.0100 0.976 0.0140 +P51 C14 H142 SINGLE n 1.092 0.0100 0.976 0.0140 +P51 C14 H143 SINGLE n 1.092 0.0100 0.976 0.0140 +P51 C15 H151 SINGLE n 1.092 0.0100 0.989 0.0113 +P51 C15 H152 SINGLE n 1.092 0.0100 0.989 0.0113 +P51 C16 H161 SINGLE n 1.092 0.0100 0.973 0.0187 +P51 C16 H162 SINGLE n 1.092 0.0100 0.973 0.0187 +P51 C08 H08 SINGLE n 1.085 0.0150 0.945 0.0200 +P51 C09 H09 SINGLE n 1.085 0.0150 0.944 0.0200 +P51 C17 H17 SINGLE n 1.085 0.0150 0.944 0.0170 +P51 C18 H18 SINGLE n 1.085 0.0150 0.944 0.0200 +P51 C H SINGLE n 1.085 0.0150 0.945 0.0200 loop_ _chem_comp_angle.comp_id @@ -162,118 +229,118 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -P51 C04 C01 C02 120.366 1.50 -P51 C04 C01 C3 120.366 1.50 -P51 C02 C01 C3 119.267 1.50 -P51 C01 C04 C05 177.148 2.11 -P51 C04 C05 C06 180.000 3.00 -P51 C05 C06 O 110.183 2.27 -P51 C05 C06 H061 109.370 1.50 -P51 C05 C06 H062 109.370 1.50 -P51 O C06 H061 109.530 1.50 -P51 O C06 H062 109.530 1.50 -P51 H061 C06 H062 108.247 1.50 -P51 C06 O C07 116.888 1.50 -P51 O C07 C08 120.025 3.00 -P51 O C07 C 120.025 3.00 -P51 C08 C07 C 119.950 1.50 -P51 C2 C1 C3 121.449 1.71 -P51 C2 C1 C7 120.577 1.50 -P51 C3 C1 C7 117.974 1.50 -P51 C2 N1 C03 110.624 1.50 -P51 C2 N1 C16 110.624 1.50 -P51 C03 N1 C16 109.879 1.50 -P51 C7 O1 H1 120.000 3.00 -P51 C01 C02 C4 120.015 1.50 -P51 C01 C02 H02 119.873 1.50 -P51 C4 C02 H02 120.112 1.50 -P51 C1 C2 N1 112.957 1.50 -P51 C1 C2 H21C 109.061 1.50 -P51 C1 C2 H22C 109.061 1.50 -P51 N1 C2 H21C 108.958 1.50 -P51 N1 C2 H22C 108.958 1.50 -P51 H21C C2 H22C 107.841 1.50 -P51 C10 N2 C11 112.905 1.50 -P51 C10 N2 C13 112.905 1.50 -P51 C11 N2 C13 113.025 2.96 -P51 N1 C03 C8 111.032 1.50 -P51 N1 C03 H031 109.373 1.50 -P51 N1 C03 H032 109.373 1.50 -P51 C8 C03 H031 109.494 1.50 -P51 C8 C03 H032 109.494 1.50 -P51 H031 C03 H032 108.159 1.50 -P51 C01 C3 C1 121.099 1.50 -P51 C01 C3 H3 119.861 1.50 -P51 C1 C3 H3 119.040 1.50 -P51 C02 C4 C7 121.160 1.50 -P51 C02 C4 I2 120.083 1.50 -P51 C7 C4 I2 118.757 1.50 -P51 C1 C7 O1 119.758 3.00 -P51 C1 C7 C4 120.484 1.50 -P51 O1 C7 C4 119.758 3.00 -P51 C03 C8 C10 110.795 1.50 -P51 C03 C8 H81C 109.507 1.50 -P51 C03 C8 H82C 109.507 1.50 -P51 C10 C8 H81C 109.341 1.50 -P51 C10 C8 H82C 109.341 1.50 -P51 H81C C8 H82C 108.048 1.50 -P51 N2 C10 C8 114.485 2.28 -P51 N2 C10 C15 114.485 2.28 -P51 N2 C10 H10 106.228 1.50 -P51 C8 C10 C15 110.769 1.50 -P51 C8 C10 H10 107.655 1.50 -P51 C15 C10 H10 107.655 1.50 -P51 N2 C11 C12 114.065 1.62 -P51 N2 C11 H111 108.820 1.50 -P51 N2 C11 H112 108.820 1.50 -P51 C12 C11 H111 109.143 1.50 -P51 C12 C11 H112 109.143 1.50 -P51 H111 C11 H112 107.881 1.50 -P51 C11 C12 H121 109.510 1.50 -P51 C11 C12 H122 109.510 1.50 -P51 C11 C12 H123 109.510 1.50 -P51 H121 C12 H122 109.415 1.50 -P51 H121 C12 H123 109.415 1.50 -P51 H122 C12 H123 109.415 1.50 -P51 N2 C13 C14 114.065 1.62 -P51 N2 C13 H131 108.820 1.50 -P51 N2 C13 H132 108.820 1.50 -P51 C14 C13 H131 109.143 1.50 -P51 C14 C13 H132 109.143 1.50 -P51 H131 C13 H132 107.881 1.50 -P51 C13 C14 H141 109.510 1.50 -P51 C13 C14 H142 109.510 1.50 -P51 C13 C14 H143 109.510 1.50 -P51 H141 C14 H142 109.415 1.50 -P51 H141 C14 H143 109.415 1.50 -P51 H142 C14 H143 109.415 1.50 -P51 C10 C15 C16 110.795 1.50 -P51 C10 C15 H151 109.341 1.50 -P51 C10 C15 H152 109.341 1.50 -P51 C16 C15 H151 109.507 1.50 -P51 C16 C15 H152 109.507 1.50 -P51 H151 C15 H152 108.048 1.50 -P51 N1 C16 C15 111.032 1.50 -P51 N1 C16 H161 109.373 1.50 -P51 N1 C16 H162 109.373 1.50 -P51 C15 C16 H161 109.494 1.50 -P51 C15 C16 H162 109.494 1.50 -P51 H161 C16 H162 108.159 1.50 -P51 C07 C08 C09 119.315 1.50 -P51 C07 C08 H08 120.308 1.50 -P51 C09 C08 H08 120.377 1.50 -P51 C08 C09 C17 120.734 1.50 -P51 C08 C09 H09 119.448 1.50 -P51 C17 C09 H09 119.817 1.50 -P51 C09 C17 C18 119.951 1.50 -P51 C09 C17 H17 120.024 1.50 -P51 C18 C17 H17 120.024 1.50 -P51 C17 C18 C 120.734 1.50 -P51 C17 C18 H18 119.817 1.50 -P51 C C18 H18 119.448 1.50 -P51 C07 C C18 119.315 1.50 -P51 C07 C H 120.308 1.50 -P51 C18 C H 120.377 1.50 +P51 C04 C01 C02 120.644 1.67 +P51 C04 C01 C3 119.915 1.50 +P51 C02 C01 C3 119.441 1.50 +P51 C01 C04 C05 180.000 3.00 +P51 C04 C05 C06 180.000 3.00 +P51 C05 C06 O 110.135 3.00 +P51 C05 C06 H061 109.317 1.50 +P51 C05 C06 H062 109.317 1.50 +P51 O C06 H061 109.505 1.50 +P51 O C06 H062 109.505 1.50 +P51 H061 C06 H062 108.228 1.50 +P51 C06 O C07 117.406 1.50 +P51 O C07 C08 120.028 3.00 +P51 O C07 C 120.028 3.00 +P51 C08 C07 C 119.944 1.50 +P51 C2 C1 C3 121.012 2.67 +P51 C2 C1 C7 120.723 1.50 +P51 C3 C1 C7 118.265 1.50 +P51 C2 N1 C03 110.531 1.50 +P51 C2 N1 C16 110.531 1.50 +P51 C03 N1 C16 109.985 1.50 +P51 C7 O1 H1 109.213 3.00 +P51 C01 C02 C4 119.477 1.50 +P51 C01 C02 H02 119.810 1.50 +P51 C4 C02 H02 120.713 3.00 +P51 C1 C2 N1 112.986 1.50 +P51 C1 C2 H21C 109.156 1.50 +P51 C1 C2 H22C 109.156 1.50 +P51 N1 C2 H21C 108.907 1.50 +P51 N1 C2 H22C 108.907 1.50 +P51 H21C C2 H22C 107.874 3.00 +P51 C10 N2 C11 112.879 2.26 +P51 C10 N2 C13 112.879 2.26 +P51 C11 N2 C13 111.336 3.00 +P51 N1 C03 C8 110.962 1.50 +P51 N1 C03 H031 109.362 1.50 +P51 N1 C03 H032 109.362 1.50 +P51 C8 C03 H031 109.461 1.50 +P51 C8 C03 H032 109.461 1.50 +P51 H031 C03 H032 108.220 1.50 +P51 C01 C3 C1 121.080 1.50 +P51 C01 C3 H3 119.834 1.50 +P51 C1 C3 H3 119.086 1.50 +P51 C02 C4 C7 121.308 1.50 +P51 C02 C4 I2 119.878 1.50 +P51 C7 C4 I2 118.814 1.50 +P51 C1 C7 O1 119.754 3.00 +P51 C1 C7 C4 120.428 1.63 +P51 O1 C7 C4 119.817 1.50 +P51 C03 C8 C10 110.411 1.50 +P51 C03 C8 H81C 109.588 1.50 +P51 C03 C8 H82C 109.588 1.50 +P51 C10 C8 H81C 109.360 1.50 +P51 C10 C8 H82C 109.360 1.50 +P51 H81C C8 H82C 108.077 1.50 +P51 N2 C10 C8 114.511 3.00 +P51 N2 C10 C15 114.511 3.00 +P51 N2 C10 H10 106.265 1.50 +P51 C8 C10 C15 110.630 1.50 +P51 C8 C10 H10 107.760 1.78 +P51 C15 C10 H10 107.760 1.78 +P51 N2 C11 C12 114.450 2.45 +P51 N2 C11 H111 108.760 1.50 +P51 N2 C11 H112 108.760 1.50 +P51 C12 C11 H111 108.986 1.50 +P51 C12 C11 H112 108.986 1.50 +P51 H111 C11 H112 107.842 1.50 +P51 C11 C12 H121 109.525 1.50 +P51 C11 C12 H122 109.525 1.50 +P51 C11 C12 H123 109.525 1.50 +P51 H121 C12 H122 109.405 1.50 +P51 H121 C12 H123 109.405 1.50 +P51 H122 C12 H123 109.405 1.50 +P51 N2 C13 C14 114.450 2.45 +P51 N2 C13 H131 108.760 1.50 +P51 N2 C13 H132 108.760 1.50 +P51 C14 C13 H131 108.986 1.50 +P51 C14 C13 H132 108.986 1.50 +P51 H131 C13 H132 107.842 1.50 +P51 C13 C14 H141 109.525 1.50 +P51 C13 C14 H142 109.525 1.50 +P51 C13 C14 H143 109.525 1.50 +P51 H141 C14 H142 109.405 1.50 +P51 H141 C14 H143 109.405 1.50 +P51 H142 C14 H143 109.405 1.50 +P51 C10 C15 C16 110.411 1.50 +P51 C10 C15 H151 109.360 1.50 +P51 C10 C15 H152 109.360 1.50 +P51 C16 C15 H151 109.588 1.50 +P51 C16 C15 H152 109.588 1.50 +P51 H151 C15 H152 108.077 1.50 +P51 N1 C16 C15 110.962 1.50 +P51 N1 C16 H161 109.362 1.50 +P51 N1 C16 H162 109.362 1.50 +P51 C15 C16 H161 109.461 1.50 +P51 C15 C16 H162 109.461 1.50 +P51 H161 C16 H162 108.220 1.50 +P51 C07 C08 C09 119.370 1.50 +P51 C07 C08 H08 120.254 1.50 +P51 C09 C08 H08 120.376 1.50 +P51 C08 C09 C17 120.694 1.50 +P51 C08 C09 H09 119.458 1.50 +P51 C17 C09 H09 119.848 1.50 +P51 C09 C17 C18 119.929 1.50 +P51 C09 C17 H17 120.035 1.50 +P51 C18 C17 H17 120.035 1.50 +P51 C17 C18 C 120.694 1.50 +P51 C17 C18 H18 119.848 1.50 +P51 C C18 H18 119.458 1.50 +P51 C07 C C18 119.370 1.50 +P51 C07 C H 120.254 1.50 +P51 C18 C H 120.376 1.50 loop_ _chem_comp_tor.comp_id @@ -285,37 +352,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -P51 other_tor_1 C05 C04 C01 C02 90.000 10.0 1 -P51 const_43 C04 C01 C3 C1 180.000 10.0 2 -P51 const_sp2_sp2_3 C04 C01 C02 C4 180.000 5.0 2 -P51 sp3_sp3_64 C8 C10 N2 C11 180.000 10.0 3 -P51 sp3_sp3_68 C12 C11 N2 C13 -60.000 10.0 3 -P51 sp3_sp3_73 C14 C13 N2 C11 180.000 10.0 3 -P51 sp3_sp3_7 N1 C03 C8 C10 -60.000 10.0 3 -P51 const_12 I2 C4 C7 O1 0.000 10.0 2 -P51 sp3_sp3_22 N2 C10 C8 C03 180.000 10.0 3 -P51 sp3_sp3_28 N2 C10 C15 C16 180.000 10.0 3 -P51 sp3_sp3_79 N2 C11 C12 H121 180.000 10.0 3 -P51 other_tor_3 C01 C04 C05 C06 180.000 10.0 1 -P51 sp3_sp3_88 N2 C13 C14 H141 180.000 10.0 3 -P51 sp3_sp3_34 C10 C15 C16 N1 60.000 10.0 3 -P51 const_25 C07 C08 C09 C17 0.000 10.0 2 -P51 const_29 C08 C09 C17 C18 0.000 10.0 2 -P51 const_33 C09 C17 C18 C 0.000 10.0 2 -P51 const_37 C07 C C18 C17 0.000 10.0 2 -P51 sp3_sp3_43 C04 C05 C06 O 180.000 10.0 3 -P51 sp3_sp3_46 C05 C06 O C07 180.000 10.0 3 -P51 sp2_sp2_1 C08 C07 O C06 180.000 5.0 2 -P51 const_23 O C07 C08 C09 180.000 10.0 2 -P51 const_46 C18 C C07 O 180.000 10.0 2 -P51 sp2_sp3_2 C3 C1 C2 N1 -90.000 10.0 6 -P51 const_19 C2 C1 C3 C01 180.000 10.0 2 -P51 const_16 C2 C1 C7 O1 0.000 10.0 2 -P51 sp3_sp3_50 C1 C2 N1 C03 -60.000 10.0 3 -P51 sp3_sp3_2 C8 C03 N1 C2 180.000 10.0 3 -P51 sp3_sp3_56 C15 C16 N1 C2 -60.000 10.0 3 -P51 sp2_sp2_3 C1 C7 O1 H1 180.000 5.0 2 -P51 const_sp2_sp2_6 C01 C02 C4 I2 180.000 5.0 2 +P51 const_0 C04 C01 C3 C1 180.000 0.0 1 +P51 const_1 C04 C01 C02 C4 180.000 0.0 1 +P51 sp3_sp3_1 C8 C10 N2 C11 180.000 10.0 3 +P51 sp3_sp3_2 C12 C11 N2 C13 -60.000 10.0 3 +P51 sp3_sp3_3 C14 C13 N2 C11 180.000 10.0 3 +P51 sp3_sp3_4 N1 C03 C8 C10 -60.000 10.0 3 +P51 const_2 I2 C4 C7 O1 0.000 0.0 1 +P51 sp3_sp3_5 N2 C10 C8 C03 180.000 10.0 3 +P51 sp3_sp3_6 N2 C10 C15 C16 180.000 10.0 3 +P51 sp3_sp3_7 N2 C11 C12 H121 180.000 10.0 3 +P51 sp3_sp3_8 N2 C13 C14 H141 180.000 10.0 3 +P51 sp3_sp3_9 C10 C15 C16 N1 60.000 10.0 3 +P51 const_3 C07 C08 C09 C17 0.000 0.0 1 +P51 const_4 C08 C09 C17 C18 0.000 0.0 1 +P51 const_5 C09 C17 C18 C 0.000 0.0 1 +P51 const_6 C07 C C18 C17 0.000 0.0 1 +P51 sp2_sp3_1 C05 C06 O C07 180.000 20.0 3 +P51 sp2_sp2_1 C08 C07 O C06 180.000 5.0 2 +P51 const_7 O C07 C08 C09 180.000 0.0 1 +P51 const_8 C18 C C07 O 180.000 0.0 1 +P51 sp2_sp3_2 C3 C1 C2 N1 -90.000 20.0 6 +P51 const_9 C2 C1 C3 C01 180.000 0.0 1 +P51 const_10 C2 C1 C7 O1 0.000 0.0 1 +P51 sp3_sp3_10 C1 C2 N1 C03 -60.000 10.0 3 +P51 sp3_sp3_11 C8 C03 N1 C2 180.000 10.0 3 +P51 sp3_sp3_12 C15 C16 N1 C2 -60.000 10.0 3 +P51 sp2_sp2_2 C1 C7 O1 H1 180.000 5.0 2 +P51 const_11 C01 C02 C4 I2 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -325,9 +389,9 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -P51 chir_1 N1 C2 C03 C16 both -P51 chir_2 N2 C10 C11 C13 both -P51 chir_3 C10 N2 C8 C15 both +P51 chir_1 N1 C2 C03 C16 both +P51 chir_2 N2 C10 C11 C13 both +P51 chir_3 C10 N2 C8 C15 both loop_ _chem_comp_plane_atom.comp_id @@ -337,27 +401,51 @@ _chem_comp_plane_atom.dist_esd P51 plan-1 C01 0.020 P51 plan-1 C02 0.020 P51 plan-1 C04 0.020 -P51 plan-1 C1 0.020 -P51 plan-1 C2 0.020 -P51 plan-1 C3 0.020 -P51 plan-1 C4 0.020 -P51 plan-1 C7 0.020 +P51 plan-1 C1 0.020 +P51 plan-1 C2 0.020 +P51 plan-1 C3 0.020 +P51 plan-1 C4 0.020 +P51 plan-1 C7 0.020 P51 plan-1 H02 0.020 -P51 plan-1 H3 0.020 -P51 plan-1 I2 0.020 -P51 plan-1 O1 0.020 -P51 plan-2 C 0.020 +P51 plan-1 H3 0.020 +P51 plan-1 I2 0.020 +P51 plan-1 O1 0.020 +P51 plan-2 C 0.020 P51 plan-2 C07 0.020 P51 plan-2 C08 0.020 P51 plan-2 C09 0.020 P51 plan-2 C17 0.020 P51 plan-2 C18 0.020 -P51 plan-2 H 0.020 +P51 plan-2 H 0.020 P51 plan-2 H08 0.020 P51 plan-2 H09 0.020 P51 plan-2 H17 0.020 P51 plan-2 H18 0.020 -P51 plan-2 O 0.020 +P51 plan-2 O 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +P51 ring-1 C01 YES +P51 ring-1 C1 YES +P51 ring-1 C02 YES +P51 ring-1 C3 YES +P51 ring-1 C4 YES +P51 ring-1 C7 YES +P51 ring-2 N1 NO +P51 ring-2 C03 NO +P51 ring-2 C8 NO +P51 ring-2 C10 NO +P51 ring-2 C15 NO +P51 ring-2 C16 NO +P51 ring-3 C07 YES +P51 ring-3 C08 YES +P51 ring-3 C09 YES +P51 ring-3 C17 YES +P51 ring-3 C18 YES +P51 ring-3 C YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -365,20 +453,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -P51 SMILES ACDLabs 12.01 Ic2c(O)c(cc(C#CCOc1ccccc1)c2)CN3CCC(N(CC)CC)CC3 -P51 InChI InChI 1.03 InChI=1S/C25H31IN2O2/c1-3-28(4-2)22-12-14-27(15-13-22)19-21-17-20(18-24(26)25(21)29)9-8-16-30-23-10-6-5-7-11-23/h5-7,10-11,17-18,22,29H,3-4,12-16,19H2,1-2H3 -P51 InChIKey InChI 1.03 QHQZDNCRBPFORJ-UHFFFAOYSA-N -P51 SMILES_CANONICAL CACTVS 3.385 CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCOc3ccccc3 -P51 SMILES CACTVS 3.385 CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCOc3ccccc3 -P51 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCOc3ccccc3 -P51 SMILES "OpenEye OEToolkits" 1.9.2 CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCOc3ccccc3 +P51 SMILES ACDLabs 12.01 "Ic2c(O)c(cc(C#CCOc1ccccc1)c2)CN3CCC(N(CC)CC)CC3" +P51 InChI InChI 1.03 "InChI=1S/C25H31IN2O2/c1-3-28(4-2)22-12-14-27(15-13-22)19-21-17-20(18-24(26)25(21)29)9-8-16-30-23-10-6-5-7-11-23/h5-7,10-11,17-18,22,29H,3-4,12-16,19H2,1-2H3" +P51 InChIKey InChI 1.03 QHQZDNCRBPFORJ-UHFFFAOYSA-N +P51 SMILES_CANONICAL CACTVS 3.385 "CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCOc3ccccc3" +P51 SMILES CACTVS 3.385 "CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCOc3ccccc3" +P51 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCOc3ccccc3" +P51 SMILES "OpenEye OEToolkits" 1.9.2 "CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCOc3ccccc3" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -P51 acedrg 243 "dictionary generator" -P51 acedrg_database 11 "data source" -P51 rdkit 2017.03.2 "Chemoinformatics tool" -P51 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +P51 acedrg 326 "dictionary generator" +P51 acedrg_database 12 "data source" +P51 rdkit 2023.03.3 "Chemoinformatics tool" +P51 servalcat 0.4.120 'optimization tool' diff --git a/p/P54.cif b/p/P54.cif index 153d22275..4720e6584 100644 --- a/p/P54.cif +++ b/p/P54.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,117 +7,167 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -P54 P54 8-[(2,4-dimethylphenyl)sulfanyl]-3-pent-4-yn-1-yl-3H-purin-6-amine NON-POLYMER 43 24 . -# +P54 P54 "8-[(2,4-dimethylphenyl)sulfanyl]-3-pent-4-yn-1-yl-3H-purin-6-amine" NON-POLYMER 43 24 . + data_comp_P54 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -P54 C1 C CR56 0 -0.151 -10.642 -24.321 -P54 C2 C CR56 0 -0.978 -9.775 -23.635 -P54 C3 C CR6 0 1.221 -10.691 -23.985 -P54 N4 N NR6 0 -0.465 -8.977 -22.642 -P54 N5 N NRD6 0 1.694 -9.880 -22.992 -P54 C6 C CR16 0 0.898 -9.054 -22.340 -P54 N7 N NRD5 0 -0.940 -11.304 -25.245 -P54 C8 C CR5 0 -2.181 -10.806 -25.072 -P54 N9 N NRD5 0 -2.234 -9.876 -24.097 -P54 S10 S S2 0 -3.569 -11.315 -25.997 -P54 N11 N NH2 0 2.085 -11.497 -24.596 -P54 C12 C CH2 0 -1.326 -8.037 -21.890 -P54 C13 C CH2 0 -1.576 -6.744 -22.643 -P54 C14 C CH2 0 -0.322 -5.887 -22.805 -P54 C15 C CSP 0 0.420 -6.167 -24.063 -P54 C16 C CSP 0 1.031 -6.415 -25.042 -P54 C17 C CR6 0 -4.609 -12.580 -25.317 -P54 C18 C CR16 0 -4.280 -13.914 -25.559 -P54 C19 C CR16 0 -5.067 -14.929 -25.041 -P54 C20 C CR6 0 -6.180 -14.652 -24.280 -P54 C21 C CR6 0 -5.737 -12.270 -24.543 -P54 C22 C CR16 0 -6.492 -13.325 -24.047 -P54 C23 C CH3 0 -6.155 -10.857 -24.236 -P54 C24 C CH3 0 -7.032 -15.760 -23.719 -P54 H6 H H 0 1.260 -8.512 -21.664 -P54 HN11 H H 0 2.664 -11.954 -24.121 -P54 HN1A H H 0 2.071 -11.568 -25.470 -P54 H12 H H 0 -0.905 -7.832 -21.031 -P54 H12A H H 0 -2.183 -8.470 -21.706 -P54 H13 H H 0 -2.254 -6.222 -22.162 -P54 H13A H H 0 -1.935 -6.956 -23.531 -P54 H14 H H 0 0.279 -6.042 -22.042 -P54 H14A H H 0 -0.578 -4.938 -22.795 -P54 H16 H H 0 1.516 -6.682 -25.815 -P54 H18 H H 0 -3.526 -14.119 -26.074 -P54 H19 H H 0 -4.835 -15.827 -25.213 -P54 H22 H H 0 -7.254 -13.127 -23.526 -P54 H23 H H 0 -6.958 -10.858 -23.690 -P54 H23A H H 0 -6.333 -10.384 -25.065 -P54 H23B H H 0 -5.443 -10.405 -23.755 -P54 H24 H H 0 -7.509 -15.439 -22.936 -P54 H24A H H 0 -6.467 -16.509 -23.468 -P54 H24B H H 0 -7.672 -16.049 -24.389 +P54 C1 C1 C CR56 0 -0.421 -10.771 -23.975 +P54 C2 C2 C CR56 0 -0.937 -9.567 -23.420 +P54 C3 C3 C CR6 0 0.904 -11.139 -23.686 +P54 N4 N4 N NH0 0 -0.165 -8.848 -22.504 +P54 N5 N5 N N20 0 1.672 -10.348 -22.865 +P54 C6 C6 C CR16 0 1.164 -9.240 -22.279 +P54 N7 N7 N N20 0 -1.449 -11.342 -24.642 +P54 C8 C8 C CR5 0 -2.461 -10.488 -24.649 +P54 N9 N9 N N20 0 -2.159 -9.411 -23.963 +P54 S10 S10 S S2 0 -4.099 -10.639 -25.260 +P54 N11 N11 N NH2 0 1.456 -12.251 -24.196 +P54 C12 C12 C CH2 0 -0.764 -7.697 -21.761 +P54 C13 C13 C CH2 0 -1.069 -6.455 -22.604 +P54 C14 C14 C CH2 0 0.159 -5.637 -23.003 +P54 C15 C15 C CSP 0 0.862 -6.168 -24.174 +P54 C16 C16 C CSP 0 1.425 -6.590 -25.118 +P54 C17 C17 C CR6 0 -4.733 -12.301 -25.152 +P54 C18 C18 C CR16 0 -3.990 -13.382 -24.695 +P54 C19 C19 C CR16 0 -4.552 -14.638 -24.618 +P54 C20 C20 C CR6 0 -5.863 -14.860 -24.973 +P54 C21 C21 C CR6 0 -6.071 -12.492 -25.512 +P54 C22 C22 C CR16 0 -6.597 -13.779 -25.415 +P54 C23 C23 C CH3 0 -6.964 -11.377 -26.005 +P54 C24 C24 C CH3 0 -6.475 -16.241 -24.884 +P54 H6 H6 H H 0 1.710 -8.731 -21.719 +P54 HN11 HN11 H H 0 2.281 -12.462 -24.002 +P54 HN1A HN1A H H 0 0.994 -12.770 -24.725 +P54 H12 H12 H H 0 -0.162 -7.442 -21.023 +P54 H12A H12A H H 0 -1.607 -8.004 -21.351 +P54 H13 H13 H H 0 -1.681 -5.881 -22.097 +P54 H13A H13A H H 0 -1.543 -6.737 -23.414 +P54 H14 H14 H H 0 0.789 -5.584 -22.254 +P54 H14A H14A H H 0 -0.109 -4.714 -23.192 +P54 H16 H16 H H 0 1.880 -6.932 -25.883 +P54 H18 H18 H H 0 -3.100 -13.262 -24.445 +P54 H19 H19 H H 0 -4.026 -15.360 -24.313 +P54 H22 H22 H H 0 -7.500 -13.918 -25.664 +P54 H23 H23 H H 0 -7.840 -11.725 -26.245 +P54 H23A H23A H H 0 -6.570 -10.962 -26.791 +P54 H23B H23B H H 0 -7.072 -10.709 -25.306 +P54 H24 H24 H H 0 -7.427 -16.168 -24.700 +P54 H24A H24A H H 0 -6.051 -16.744 -24.167 +P54 H24B H24B H H 0 -6.345 -16.710 -25.725 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +P54 C1 C[5,6](C[5,6]N[5]N[6])(C[6]N[6]N)(N[5]C[5]){1|C<3>,1|C<4>,1|S<2>} +P54 C2 C[5,6](C[5,6]C[6]N[5])(N[6]C[6]C)(N[5]C[5]){1|H<1>,1|N<2>,1|N<3>,1|S<2>} +P54 C3 C[6](C[5,6]C[5,6]N[5])(N[6]C[6])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +P54 N4 N[6](C[5,6]C[5,6]N[5])(C[6]N[6]H)(CCHH){1|N<2>,2|C<3>} +P54 N5 N[6](C[6]C[5,6]N)(C[6]N[6]H){1|C<3>,1|C<4>,1|N<2>} +P54 C6 C[6](N[6]C[5,6]C)(N[6]C[6])(H){1|C<3>,1|N<2>,1|N<3>} +P54 N7 N[5](C[5,6]C[5,6]C[6])(C[5]N[5]S){1|N<2>,2|N<3>} +P54 C8 C[5](N[5]C[5,6])2(SC[6a]){1|C<3>,1|N<3>} +P54 N9 N[5](C[5,6]C[5,6]N[6])(C[5]N[5]S){1|C<4>,2|C<3>} +P54 S10 S(C[6a]C[6a]2)(C[5]N[5]2) +P54 N11 N(C[6]C[5,6]N[6])(H)2 +P54 C12 C(N[6]C[5,6]C[6])(CCHH)(H)2 +P54 C13 C(CN[6]HH)(CCHH)(H)2 +P54 C14 C(CCHH)(CC)(H)2 +P54 C15 C(CCHH)(CH) +P54 C16 C(CC)(H) +P54 C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5]){1|C<3>,2|H<1>} +P54 C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|C<4>} +P54 C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<2>} +P54 C20 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,1|C<4>,1|H<1>} +P54 C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,1|C<4>,1|H<1>} +P54 C22 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|S<2>} +P54 C23 C(C[6a]C[6a]2)(H)3 +P54 C24 C(C[6a]C[6a]2)(H)3 +P54 H6 H(C[6]N[6]2) +P54 HN11 H(NC[6]H) +P54 HN1A H(NC[6]H) +P54 H12 H(CN[6]CH) +P54 H12A H(CN[6]CH) +P54 H13 H(CCCH) +P54 H13A H(CCCH) +P54 H14 H(CCCH) +P54 H14A H(CCCH) +P54 H16 H(CC) +P54 H18 H(C[6a]C[6a]2) +P54 H19 H(C[6a]C[6a]2) +P54 H22 H(C[6a]C[6a]2) +P54 H23 H(CC[6a]HH) +P54 H23A H(CC[6a]HH) +P54 H23B H(CC[6a]HH) +P54 H24 H(CC[6a]HH) +P54 H24A H(CC[6a]HH) +P54 H24B H(CC[6a]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -P54 C1 C3 DOUBLE y 1.409 0.0100 1.409 0.0100 -P54 C1 C2 SINGLE y 1.385 0.0119 1.385 0.0119 -P54 C2 N4 SINGLE y 1.373 0.0100 1.373 0.0100 -P54 C3 N5 SINGLE y 1.344 0.0172 1.344 0.0172 -P54 N4 C6 SINGLE y 1.387 0.0182 1.387 0.0182 -P54 N4 C12 SINGLE n 1.478 0.0100 1.478 0.0100 -P54 N5 C6 DOUBLE y 1.307 0.0132 1.307 0.0132 -P54 C1 N7 SINGLE y 1.385 0.0100 1.385 0.0100 -P54 N7 C8 DOUBLE y 1.339 0.0200 1.339 0.0200 -P54 C8 N9 SINGLE y 1.339 0.0200 1.339 0.0200 -P54 C2 N9 DOUBLE y 1.343 0.0100 1.343 0.0100 -P54 C8 S10 SINGLE n 1.744 0.0119 1.744 0.0119 -P54 S10 C17 SINGLE n 1.772 0.0127 1.772 0.0127 -P54 C3 N11 SINGLE n 1.330 0.0100 1.330 0.0100 -P54 C12 C13 SINGLE n 1.516 0.0122 1.516 0.0122 -P54 C13 C14 SINGLE n 1.526 0.0105 1.526 0.0105 -P54 C14 C15 SINGLE n 1.485 0.0200 1.485 0.0200 -P54 C15 C16 TRIPLE n 1.180 0.0167 1.180 0.0167 -P54 C17 C21 SINGLE y 1.398 0.0100 1.398 0.0100 -P54 C17 C18 DOUBLE y 1.393 0.0100 1.393 0.0100 -P54 C18 C19 SINGLE y 1.380 0.0124 1.380 0.0124 -P54 C19 C20 DOUBLE y 1.373 0.0100 1.373 0.0100 -P54 C20 C24 SINGLE n 1.506 0.0200 1.506 0.0200 -P54 C21 C22 DOUBLE y 1.383 0.0100 1.383 0.0100 -P54 C20 C22 SINGLE y 1.378 0.0100 1.378 0.0100 -P54 C21 C23 SINGLE n 1.503 0.0100 1.503 0.0100 -P54 C6 H6 SINGLE n 1.082 0.0130 0.939 0.0200 -P54 N11 HN11 SINGLE n 1.016 0.0100 0.877 0.0200 -P54 N11 HN1A SINGLE n 1.016 0.0100 0.877 0.0200 -P54 C12 H12 SINGLE n 1.089 0.0100 0.978 0.0200 -P54 C12 H12A SINGLE n 1.089 0.0100 0.978 0.0200 -P54 C13 H13 SINGLE n 1.089 0.0100 0.981 0.0129 -P54 C13 H13A SINGLE n 1.089 0.0100 0.981 0.0129 -P54 C14 H14 SINGLE n 1.089 0.0100 0.983 0.0183 -P54 C14 H14A SINGLE n 1.089 0.0100 0.983 0.0183 -P54 C16 H16 SINGLE n 1.048 0.0100 0.950 0.0200 -P54 C18 H18 SINGLE n 1.082 0.0130 0.936 0.0100 -P54 C19 H19 SINGLE n 1.082 0.0130 0.943 0.0173 -P54 C22 H22 SINGLE n 1.082 0.0130 0.944 0.0155 -P54 C23 H23 SINGLE n 1.089 0.0100 0.971 0.0135 -P54 C23 H23A SINGLE n 1.089 0.0100 0.971 0.0135 -P54 C23 H23B SINGLE n 1.089 0.0100 0.971 0.0135 -P54 C24 H24 SINGLE n 1.089 0.0100 0.971 0.0135 -P54 C24 H24A SINGLE n 1.089 0.0100 0.971 0.0135 -P54 C24 H24B SINGLE n 1.089 0.0100 0.971 0.0135 +P54 C1 C3 DOUBLE n 1.402 0.0100 1.402 0.0100 +P54 C1 C2 SINGLE n 1.427 0.0200 1.427 0.0200 +P54 C2 N4 SINGLE n 1.393 0.0100 1.393 0.0100 +P54 C3 N5 SINGLE n 1.351 0.0200 1.351 0.0200 +P54 N4 C6 SINGLE n 1.375 0.0200 1.375 0.0200 +P54 N4 C12 SINGLE n 1.482 0.0151 1.482 0.0151 +P54 N5 C6 DOUBLE n 1.333 0.0178 1.333 0.0178 +P54 C1 N7 SINGLE n 1.353 0.0200 1.353 0.0200 +P54 N7 C8 DOUBLE n 1.315 0.0200 1.315 0.0200 +P54 C8 N9 SINGLE n 1.315 0.0200 1.315 0.0200 +P54 C2 N9 DOUBLE n 1.353 0.0200 1.353 0.0200 +P54 C8 S10 SINGLE n 1.753 0.0100 1.753 0.0100 +P54 S10 C17 SINGLE n 1.779 0.0100 1.779 0.0100 +P54 C3 N11 SINGLE n 1.336 0.0190 1.336 0.0190 +P54 C12 C13 SINGLE n 1.517 0.0200 1.517 0.0200 +P54 C13 C14 SINGLE n 1.527 0.0100 1.527 0.0100 +P54 C14 C15 SINGLE n 1.465 0.0110 1.465 0.0110 +P54 C15 C16 TRIPLE n 1.178 0.0132 1.178 0.0132 +P54 C17 C21 SINGLE y 1.396 0.0100 1.396 0.0100 +P54 C17 C18 DOUBLE y 1.387 0.0100 1.387 0.0100 +P54 C18 C19 SINGLE y 1.379 0.0100 1.379 0.0100 +P54 C19 C20 DOUBLE y 1.377 0.0100 1.377 0.0100 +P54 C20 C24 SINGLE n 1.507 0.0200 1.507 0.0200 +P54 C21 C22 DOUBLE y 1.392 0.0100 1.392 0.0100 +P54 C20 C22 SINGLE y 1.380 0.0111 1.380 0.0111 +P54 C21 C23 SINGLE n 1.504 0.0129 1.504 0.0129 +P54 C6 H6 SINGLE n 1.085 0.0150 0.931 0.0200 +P54 N11 HN11 SINGLE n 1.013 0.0120 0.872 0.0200 +P54 N11 HN1A SINGLE n 1.013 0.0120 0.872 0.0200 +P54 C12 H12 SINGLE n 1.092 0.0100 0.985 0.0122 +P54 C12 H12A SINGLE n 1.092 0.0100 0.985 0.0122 +P54 C13 H13 SINGLE n 1.092 0.0100 0.980 0.0179 +P54 C13 H13A SINGLE n 1.092 0.0100 0.980 0.0179 +P54 C14 H14 SINGLE n 1.092 0.0100 0.979 0.0200 +P54 C14 H14A SINGLE n 1.092 0.0100 0.979 0.0200 +P54 C16 H16 SINGLE n 1.044 0.0220 0.953 0.0200 +P54 C18 H18 SINGLE n 1.085 0.0150 0.934 0.0100 +P54 C19 H19 SINGLE n 1.085 0.0150 0.944 0.0143 +P54 C22 H22 SINGLE n 1.085 0.0150 0.947 0.0147 +P54 C23 H23 SINGLE n 1.092 0.0100 0.972 0.0144 +P54 C23 H23A SINGLE n 1.092 0.0100 0.972 0.0144 +P54 C23 H23B SINGLE n 1.092 0.0100 0.972 0.0144 +P54 C24 H24 SINGLE n 1.092 0.0100 0.972 0.0144 +P54 C24 H24A SINGLE n 1.092 0.0100 0.972 0.0144 +P54 C24 H24B SINGLE n 1.092 0.0100 0.972 0.0144 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -126,81 +175,82 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -P54 C3 C1 C2 119.349 1.50 -P54 C3 C1 N7 133.132 1.50 -P54 C2 C1 N7 107.520 1.50 -P54 C1 C2 N4 121.368 1.50 -P54 C1 C2 N9 110.168 1.50 -P54 N4 C2 N9 128.464 1.50 -P54 C1 C3 N5 118.331 1.50 -P54 C1 C3 N11 123.331 1.50 -P54 N5 C3 N11 118.338 1.50 -P54 C2 N4 C6 120.761 1.50 -P54 C2 N4 C12 120.604 1.50 -P54 C6 N4 C12 118.634 1.50 -P54 C3 N5 C6 119.477 1.50 -P54 N4 C6 N5 120.715 2.44 -P54 N4 C6 H6 120.015 1.62 -P54 N5 C6 H6 119.271 1.50 -P54 C1 N7 C8 105.296 2.14 -P54 N7 C8 N9 111.720 1.50 -P54 N7 C8 S10 124.140 3.00 -P54 N9 C8 S10 124.140 3.00 -P54 C8 N9 C2 105.296 2.14 -P54 C8 S10 C17 120.000 3.00 -P54 C3 N11 HN11 119.723 1.50 -P54 C3 N11 HN1A 119.723 1.50 -P54 HN11 N11 HN1A 120.554 1.88 -P54 N4 C12 C13 112.638 1.50 -P54 N4 C12 H12 108.973 1.50 -P54 N4 C12 H12A 108.973 1.50 -P54 C13 C12 H12 109.167 1.50 -P54 C13 C12 H12A 109.167 1.50 -P54 H12 C12 H12A 107.893 1.50 -P54 C12 C13 C14 112.929 1.50 -P54 C12 C13 H13 109.086 1.50 -P54 C12 C13 H13A 109.086 1.50 -P54 C14 C13 H13 108.914 1.50 -P54 C14 C13 H13A 108.914 1.50 -P54 H13 C13 H13A 107.954 1.50 -P54 C13 C14 C15 112.608 2.15 -P54 C13 C14 H14 109.163 1.50 -P54 C13 C14 H14A 109.163 1.50 -P54 C15 C14 H14 108.843 1.50 -P54 C15 C14 H14A 108.843 1.50 -P54 H14 C14 H14A 107.879 1.85 -P54 C14 C15 C16 177.570 1.50 -P54 C15 C16 H16 179.884 1.50 -P54 S10 C17 C21 119.929 2.83 -P54 S10 C17 C18 119.929 2.83 -P54 C21 C17 C18 120.142 1.50 -P54 C17 C18 C19 120.319 1.50 -P54 C17 C18 H18 119.554 1.50 -P54 C19 C18 H18 120.127 1.50 -P54 C18 C19 C20 121.234 1.50 -P54 C18 C19 H19 119.373 1.50 -P54 C20 C19 H19 119.393 1.50 -P54 C19 C20 C24 121.237 1.50 -P54 C19 C20 C22 117.560 1.50 -P54 C24 C20 C22 121.203 1.50 -P54 C17 C21 C22 118.087 1.50 -P54 C17 C21 C23 122.857 1.50 -P54 C22 C21 C23 119.056 1.56 -P54 C21 C22 C20 122.658 1.50 -P54 C21 C22 H22 118.499 1.50 -P54 C20 C22 H22 118.843 1.50 -P54 C21 C23 H23 109.582 1.50 -P54 C21 C23 H23A 109.582 1.50 -P54 C21 C23 H23B 109.582 1.50 -P54 H23 C23 H23A 109.348 1.50 -P54 H23 C23 H23B 109.348 1.50 -P54 H23A C23 H23B 109.348 1.50 -P54 C20 C24 H24 109.567 1.50 -P54 C20 C24 H24A 109.567 1.50 -P54 C20 C24 H24B 109.567 1.50 -P54 H24 C24 H24A 109.348 1.50 -P54 H24 C24 H24B 109.348 1.50 -P54 H24A C24 H24B 109.348 1.50 +P54 C3 C1 C2 120.724 3.00 +P54 C3 C1 N7 131.783 3.00 +P54 C2 C1 N7 107.493 3.00 +P54 C1 C2 N4 119.495 1.50 +P54 C1 C2 N9 107.493 3.00 +P54 N4 C2 N9 133.012 3.00 +P54 C1 C3 N5 119.919 3.00 +P54 C1 C3 N11 121.810 3.00 +P54 N5 C3 N11 118.272 2.21 +P54 C2 N4 C6 120.232 3.00 +P54 C2 N4 C12 119.842 1.50 +P54 C6 N4 C12 119.926 1.50 +P54 C3 N5 C6 119.892 1.50 +P54 N4 C6 N5 119.738 3.00 +P54 N4 C6 H6 120.407 3.00 +P54 N5 C6 H6 119.854 1.50 +P54 C1 N7 C8 107.566 3.00 +P54 N7 C8 N9 109.883 3.00 +P54 N7 C8 S10 125.059 3.00 +P54 N9 C8 S10 125.059 3.00 +P54 C8 N9 C2 107.566 3.00 +P54 C8 S10 C17 102.575 2.58 +P54 C3 N11 HN11 120.104 1.68 +P54 C3 N11 HN1A 120.104 1.68 +P54 HN11 N11 HN1A 119.791 3.00 +P54 N4 C12 C13 112.232 2.84 +P54 N4 C12 H12 109.055 1.50 +P54 N4 C12 H12A 109.055 1.50 +P54 C13 C12 H12 109.139 1.50 +P54 C13 C12 H12A 109.139 1.50 +P54 H12 C12 H12A 107.900 1.50 +P54 C12 C13 C14 111.156 3.00 +P54 C12 C13 H13 109.079 1.50 +P54 C12 C13 H13A 109.079 1.50 +P54 C14 C13 H13 110.163 1.99 +P54 C14 C13 H13A 110.163 1.99 +P54 H13 C13 H13A 107.808 1.50 +P54 C13 C14 C15 113.720 1.50 +P54 C13 C14 H14 110.014 1.50 +P54 C13 C14 H14A 110.014 1.50 +P54 C15 C14 H14 108.996 1.50 +P54 C15 C14 H14A 108.996 1.50 +P54 H14 C14 H14A 107.484 3.00 +P54 C14 C15 C16 180.000 3.00 +P54 C15 C16 H16 180.000 3.00 +P54 S10 C17 C21 120.080 3.00 +P54 S10 C17 C18 120.065 3.00 +P54 C21 C17 C18 119.855 1.50 +P54 C17 C18 C19 120.350 1.50 +P54 C17 C18 H18 119.562 1.50 +P54 C19 C18 H18 120.087 1.50 +P54 C18 C19 C20 121.301 1.50 +P54 C18 C19 H19 119.326 1.50 +P54 C20 C19 H19 119.374 1.50 +P54 C19 C20 C24 121.183 1.75 +P54 C19 C20 C22 117.666 1.50 +P54 C24 C20 C22 121.150 1.50 +P54 C17 C21 C22 118.145 1.50 +P54 C17 C21 C23 123.182 1.50 +P54 C22 C21 C23 118.673 2.60 +P54 C21 C22 C20 122.683 1.50 +P54 C21 C22 H22 118.506 1.50 +P54 C20 C22 H22 118.810 1.50 +P54 C21 C23 H23 109.609 1.64 +P54 C21 C23 H23A 109.609 1.64 +P54 C21 C23 H23B 109.609 1.64 +P54 H23 C23 H23A 109.334 1.91 +P54 H23 C23 H23B 109.334 1.91 +P54 H23A C23 H23B 109.334 1.91 +P54 C20 C24 H24 109.565 1.50 +P54 C20 C24 H24A 109.565 1.50 +P54 C20 C24 H24B 109.565 1.50 +P54 H24 C24 H24A 109.334 1.91 +P54 H24 C24 H24B 109.334 1.91 +P54 H24A C24 H24B 109.334 1.91 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -211,85 +261,120 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -P54 const_37 C3 C1 C2 N4 0.000 10.0 2 -P54 const_22 C2 C1 C3 N11 180.000 10.0 2 -P54 const_48 C3 C1 N7 C8 180.000 10.0 2 -P54 sp3_sp3_1 N4 C12 C13 C14 180.000 10.0 3 -P54 sp3_sp3_10 C12 C13 C14 C15 180.000 10.0 3 -P54 sp3_sp3_19 C16 C15 C14 C13 180.000 10.0 3 -P54 other_tor_1 C14 C15 C16 H16 180.000 10.0 1 -P54 const_51 S10 C17 C18 C19 180.000 10.0 2 -P54 const_sp2_sp2_4 S10 C17 C21 C23 0.000 5.0 2 -P54 const_17 C17 C18 C19 C20 0.000 10.0 2 -P54 const_14 C18 C19 C20 C24 180.000 10.0 2 -P54 const_11 C24 C20 C22 C21 180.000 10.0 2 -P54 sp2_sp3_7 C19 C20 C24 H24 150.000 10.0 6 -P54 const_34 C1 C2 N4 C12 180.000 10.0 2 -P54 const_41 C1 C2 N9 C8 0.000 10.0 2 -P54 const_sp2_sp2_7 C23 C21 C22 C20 180.000 5.0 2 -P54 sp2_sp3_13 C17 C21 C23 H23 150.000 10.0 6 -P54 sp2_sp2_5 C1 C3 N11 HN11 180.000 5.0 2 -P54 const_26 N11 C3 N5 C6 180.000 10.0 2 -P54 sp2_sp3_2 C2 N4 C12 C13 -90.000 10.0 6 -P54 const_30 N5 C6 N4 C12 180.000 10.0 2 -P54 const_27 N4 C6 N5 C3 0.000 10.0 2 -P54 const_46 S10 C8 N7 C1 180.000 10.0 2 -P54 const_44 S10 C8 N9 C2 180.000 10.0 2 -P54 sp2_sp2_1 N7 C8 S10 C17 180.000 5.0 2 -P54 sp2_sp2_3 C21 C17 S10 C8 180.000 5.0 2 +P54 sp2_sp2_1 C3 C1 C2 N4 0.000 5.0 1 +P54 sp2_sp2_2 C2 C1 C3 N11 180.000 5.0 1 +P54 sp2_sp2_3 C3 C1 N7 C8 180.000 5.0 1 +P54 sp3_sp3_1 N4 C12 C13 C14 180.000 10.0 3 +P54 sp3_sp3_2 C12 C13 C14 C15 180.000 10.0 3 +P54 const_0 S10 C17 C18 C19 180.000 0.0 1 +P54 const_1 S10 C17 C21 C23 0.000 0.0 1 +P54 const_2 C17 C18 C19 C20 0.000 0.0 1 +P54 const_3 C18 C19 C20 C24 180.000 0.0 1 +P54 const_4 C24 C20 C22 C21 180.000 0.0 1 +P54 sp2_sp3_1 C19 C20 C24 H24 150.000 20.0 6 +P54 sp2_sp2_4 C1 C2 N4 C12 180.000 5.0 1 +P54 sp2_sp2_5 C1 C2 N9 C8 0.000 5.0 1 +P54 const_5 C23 C21 C22 C20 180.000 0.0 1 +P54 sp2_sp3_2 C17 C21 C23 H23 150.000 20.0 6 +P54 sp2_sp2_6 C1 C3 N11 HN11 180.000 5.0 2 +P54 sp2_sp2_7 N11 C3 N5 C6 180.000 5.0 1 +P54 sp2_sp3_3 C2 N4 C12 C13 -90.000 20.0 6 +P54 sp2_sp2_8 N5 C6 N4 C12 180.000 5.0 1 +P54 sp2_sp2_9 N4 C6 N5 C3 0.000 5.0 1 +P54 sp2_sp2_10 S10 C8 N7 C1 180.000 5.0 1 +P54 sp2_sp2_11 S10 C8 N9 C2 180.000 5.0 1 +P54 sp2_sp2_12 N7 C8 S10 C17 180.000 5.0 2 +P54 sp2_sp2_13 C21 C17 S10 C8 180.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -P54 plan-1 C1 0.020 -P54 plan-1 C12 0.020 -P54 plan-1 C2 0.020 -P54 plan-1 C3 0.020 -P54 plan-1 C6 0.020 -P54 plan-1 C8 0.020 -P54 plan-1 H6 0.020 -P54 plan-1 N11 0.020 -P54 plan-1 N4 0.020 -P54 plan-1 N5 0.020 -P54 plan-1 N7 0.020 -P54 plan-1 N9 0.020 -P54 plan-1 S10 0.020 -P54 plan-2 C17 0.020 -P54 plan-2 C18 0.020 -P54 plan-2 C19 0.020 -P54 plan-2 C20 0.020 -P54 plan-2 C21 0.020 -P54 plan-2 C22 0.020 -P54 plan-2 C23 0.020 -P54 plan-2 C24 0.020 -P54 plan-2 H18 0.020 -P54 plan-2 H19 0.020 -P54 plan-2 H22 0.020 -P54 plan-2 S10 0.020 -P54 plan-3 C3 0.020 -P54 plan-3 HN11 0.020 -P54 plan-3 HN1A 0.020 -P54 plan-3 N11 0.020 +P54 plan-1 C17 0.020 +P54 plan-1 C18 0.020 +P54 plan-1 C19 0.020 +P54 plan-1 C20 0.020 +P54 plan-1 C21 0.020 +P54 plan-1 C22 0.020 +P54 plan-1 C23 0.020 +P54 plan-1 C24 0.020 +P54 plan-1 H18 0.020 +P54 plan-1 H19 0.020 +P54 plan-1 H22 0.020 +P54 plan-1 S10 0.020 +P54 plan-2 C1 0.020 +P54 plan-2 C2 0.020 +P54 plan-2 C3 0.020 +P54 plan-2 N7 0.020 +P54 plan-3 C1 0.020 +P54 plan-3 C2 0.020 +P54 plan-3 N4 0.020 +P54 plan-3 N9 0.020 +P54 plan-4 C1 0.020 +P54 plan-4 C3 0.020 +P54 plan-4 N11 0.020 +P54 plan-4 N5 0.020 +P54 plan-5 C12 0.020 +P54 plan-5 C2 0.020 +P54 plan-5 C6 0.020 +P54 plan-5 N4 0.020 +P54 plan-6 C6 0.020 +P54 plan-6 H6 0.020 +P54 plan-6 N4 0.020 +P54 plan-6 N5 0.020 +P54 plan-7 C8 0.020 +P54 plan-7 N7 0.020 +P54 plan-7 N9 0.020 +P54 plan-7 S10 0.020 +P54 plan-8 C3 0.020 +P54 plan-8 HN11 0.020 +P54 plan-8 HN1A 0.020 +P54 plan-8 N11 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +P54 ring-1 C1 NO +P54 ring-1 C2 NO +P54 ring-1 C3 NO +P54 ring-1 N4 NO +P54 ring-1 N5 NO +P54 ring-1 C6 NO +P54 ring-2 C1 NO +P54 ring-2 C2 NO +P54 ring-2 N7 NO +P54 ring-2 C8 NO +P54 ring-2 N9 NO +P54 ring-3 C17 YES +P54 ring-3 C18 YES +P54 ring-3 C19 YES +P54 ring-3 C20 YES +P54 ring-3 C21 YES +P54 ring-3 C22 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -P54 SMILES ACDLabs 12.01 N1=C3C(N=C1Sc2ccc(cc2C)C)=C(N=CN3CCCC#C)N -P54 SMILES_CANONICAL CACTVS 3.370 Cc1ccc(Sc2nc3n(CCCC#C)cnc(N)c3n2)c(C)c1 -P54 SMILES CACTVS 3.370 Cc1ccc(Sc2nc3n(CCCC#C)cnc(N)c3n2)c(C)c1 -P54 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 Cc1ccc(c(c1)C)Sc2nc-3c(ncn(c3n2)CCCC#C)N -P54 SMILES "OpenEye OEToolkits" 1.7.0 Cc1ccc(c(c1)C)Sc2nc-3c(ncn(c3n2)CCCC#C)N -P54 InChI InChI 1.03 InChI=1S/C18H19N5S/c1-4-5-6-9-23-11-20-16(19)15-17(23)22-18(21-15)24-14-8-7-12(2)10-13(14)3/h1,7-8,10-11H,5-6,9,19H2,2-3H3 -P54 InChIKey InChI 1.03 IIQUFGUOGYICIJ-UHFFFAOYSA-N +P54 SMILES ACDLabs 12.01 "N1=C3C(N=C1Sc2ccc(cc2C)C)=C(N=CN3CCCC#C)N" +P54 SMILES_CANONICAL CACTVS 3.370 "Cc1ccc(Sc2nc3n(CCCC#C)cnc(N)c3n2)c(C)c1" +P54 SMILES CACTVS 3.370 "Cc1ccc(Sc2nc3n(CCCC#C)cnc(N)c3n2)c(C)c1" +P54 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1ccc(c(c1)C)Sc2nc-3c(ncn(c3n2)CCCC#C)N" +P54 SMILES "OpenEye OEToolkits" 1.7.0 "Cc1ccc(c(c1)C)Sc2nc-3c(ncn(c3n2)CCCC#C)N" +P54 InChI InChI 1.03 "InChI=1S/C18H19N5S/c1-4-5-6-9-23-11-20-16(19)15-17(23)22-18(21-15)24-14-8-7-12(2)10-13(14)3/h1,7-8,10-11H,5-6,9,19H2,2-3H3" +P54 InChIKey InChI 1.03 IIQUFGUOGYICIJ-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -P54 acedrg 243 "dictionary generator" -P54 acedrg_database 11 "data source" -P54 rdkit 2017.03.2 "Chemoinformatics tool" -P54 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +P54 acedrg 326 "dictionary generator" +P54 acedrg_database 12 "data source" +P54 rdkit 2023.03.3 "Chemoinformatics tool" +P54 servalcat 0.4.120 'optimization tool' diff --git a/p/P55.cif b/p/P55.cif index d7318df50..71c4c913b 100644 --- a/p/P55.cif +++ b/p/P55.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,124 +7,177 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -P55 P55 2-(4-ETHYLPIPERAZIN-1-YL)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE NON-POLYMER 46 26 . -# +P55 P55 "2-(4-ETHYLPIPERAZIN-1-YL)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE" NON-POLYMER 46 26 . + data_comp_P55 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -P55 N01 N NRD5 0 20.028 9.854 19.851 -P55 C02 C CR15 0 20.573 10.147 18.681 -P55 C03 C CR5 0 21.505 9.189 18.283 -P55 C04 C CR56 0 21.514 8.250 19.299 -P55 N05 N NT 0 20.614 8.682 20.226 -P55 N06 N NRD6 0 22.244 7.121 19.414 -P55 C07 C CR6 0 21.986 6.429 20.562 -P55 N08 N NRD6 0 21.097 6.794 21.534 -P55 C09 C CR6 0 20.402 7.941 21.372 -P55 N10 N NH1 0 19.517 8.345 22.307 -P55 C11 C CR6 0 19.615 8.219 23.719 -P55 C12 C CR16 0 19.070 7.110 24.350 -P55 C13 C CR16 0 19.166 6.983 25.729 -P55 C14 C CR16 0 19.800 7.952 26.479 -P55 C15 C CR16 0 20.343 9.054 25.852 -P55 C16 C CR16 0 20.254 9.194 24.473 -P55 N17 N NR6 0 22.686 5.260 20.757 -P55 C18 C CH2 0 23.123 4.768 22.076 -P55 C19 C CH2 0 22.642 3.345 22.291 -P55 N20 N NT 0 23.155 2.468 21.223 -P55 C21 C CH2 0 22.648 2.944 19.922 -P55 C22 C CH2 0 23.100 4.369 19.657 -P55 C23 C CH2 0 22.882 1.031 21.469 -P55 C24 C CH3 0 21.432 0.600 21.360 -P55 C25 C CSP 0 22.283 9.168 17.094 -P55 N26 N NSP 0 22.833 9.291 16.073 -P55 H02 H H 0 20.349 10.917 18.186 -P55 HN10 H H 0 18.788 8.736 22.008 -P55 H12 H H 0 18.635 6.445 23.842 -P55 H13 H H 0 18.793 6.228 26.155 -P55 H14 H H 0 19.863 7.861 27.417 -P55 H15 H H 0 20.777 9.718 26.361 -P55 H16 H H 0 20.627 9.949 24.048 -P55 H181 H H 0 24.086 4.790 22.119 -P55 H182 H H 0 22.779 5.333 22.775 -P55 H191 H H 0 21.664 3.334 22.289 -P55 H192 H H 0 22.954 3.026 23.161 -P55 H211 H H 0 21.671 2.916 19.914 -P55 H212 H H 0 22.978 2.364 19.207 -P55 H221 H H 0 24.060 4.391 19.574 -P55 H222 H H 0 22.719 4.670 18.825 -P55 H231 H H 0 23.205 0.808 22.364 -P55 H232 H H 0 23.408 0.509 20.833 -P55 H241 H H 0 21.342 -0.304 21.691 -P55 H242 H H 0 21.153 0.629 20.434 -P55 H243 H H 0 20.873 1.189 21.883 +P55 N01 N01 N N20 0 -3.391 -1.879 1.046 +P55 C02 C02 C CR15 0 -3.067 -3.160 1.265 +P55 C03 C03 C CR5 0 -1.730 -3.335 1.086 +P55 C04 C04 C CR56 0 -1.205 -2.086 0.737 +P55 N05 N05 N NH0 0 -2.237 -1.201 0.705 +P55 N06 N06 N N20 0 0.049 -1.674 0.445 +P55 C07 C07 C CR6 0 0.345 -0.400 0.151 +P55 N08 N08 N N20 0 -0.670 0.475 0.138 +P55 C09 C09 C CR6 0 -1.944 0.133 0.379 +P55 N10 N10 N NH1 0 -2.892 1.108 0.250 +P55 C11 C11 C CR6 0 -4.280 1.107 -0.090 +P55 C12 C12 C CR16 0 -5.071 2.189 0.288 +P55 C13 C13 C CR16 0 -6.411 2.224 -0.060 +P55 C14 C14 C CR16 0 -6.958 1.230 -0.835 +P55 C15 C15 C CR16 0 -6.172 0.185 -1.255 +P55 C16 C16 C CR16 0 -4.831 0.130 -0.913 +P55 N17 N17 N NH0 0 1.652 -0.009 -0.185 +P55 C18 C18 C CH2 0 2.732 -0.982 -0.458 +P55 C19 C19 C CH2 0 3.992 -0.628 0.313 +P55 N20 N20 N N30 0 4.415 0.780 0.037 +P55 C21 C21 C CH2 0 3.313 1.732 0.387 +P55 C22 C22 C CH2 0 2.039 1.406 -0.374 +P55 C23 C23 C CH2 0 5.745 1.143 0.624 +P55 C24 C24 C CH3 0 6.796 1.422 -0.419 +P55 C25 C25 C CSP 0 -0.992 -4.541 1.227 +P55 N26 N26 N NSP 0 -0.398 -5.511 1.340 +P55 H02 H02 H H 0 -3.680 -3.838 1.509 +P55 HN10 HN10 H H 0 -2.577 1.910 0.409 +P55 H12 H12 H H 0 -4.708 2.868 0.831 +P55 H13 H13 H H 0 -6.948 2.943 0.229 +P55 H14 H14 H H 0 -7.869 1.265 -1.076 +P55 H15 H15 H H 0 -6.545 -0.499 -1.787 +P55 H16 H16 H H 0 -4.302 -0.594 -1.200 +P55 H181 H181 H H 0 2.925 -0.985 -1.404 +P55 H182 H182 H H 0 2.449 -1.867 -0.212 +P55 H191 H191 H H 0 4.707 -1.249 0.047 +P55 H192 H192 H H 0 3.824 -0.748 1.275 +P55 H211 H211 H H 0 3.585 2.651 0.164 +P55 H212 H212 H H 0 3.129 1.694 1.353 +P55 H221 H221 H H 0 1.334 1.984 -0.066 +P55 H222 H222 H H 0 2.173 1.576 -1.314 +P55 H231 H231 H H 0 6.058 0.415 1.198 +P55 H232 H232 H H 0 5.646 1.938 1.188 +P55 H241 H241 H H 0 7.639 1.647 0.019 +P55 H242 H242 H H 0 6.511 2.169 -0.978 +P55 H243 H243 H H 0 6.922 0.629 -0.975 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +P55 N01 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|N<3>,2|N<2>} +P55 C02 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(H){1|C<3>,1|N<2>} +P55 C03 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)(CN){2|C<3>} +P55 C04 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]){1|H<1>,1|N<2>,2|N<3>} +P55 N05 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]N[6]N){1|C<2>,1|C<3>,1|H<1>} +P55 N06 N[6](C[5a,6]N[5a,6]C[5a])(C[6]N[6]2){1|C<2>,1|N<2>,2|C<3>,2|C<4>} +P55 C07 C[6](N[6]C[5a,6])(N[6]C[6]2)(N[6]C[6]){1|C<3>,2|C<4>,2|N<3>,4|H<1>} +P55 N08 N[6](C[6]N[5a,6]N)(C[6]N[6]2){1|C<3>,1|N<2>,2|C<4>} +P55 C09 C[6](N[5a,6]C[5a,6]N[5a])(N[6]C[6])(NC[6a]H){1|N<2>,1|N<3>,2|C<3>} +P55 N10 N(C[6]N[5a,6]N[6])(C[6a]C[6a]2)(H) +P55 C11 C[6a](C[6a]C[6a]H)2(NC[6]H){1|C<3>,2|H<1>} +P55 C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +P55 C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +P55 C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +P55 C15 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +P55 C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +P55 N17 N[6](C[6]C[6]HH)2(C[6]N[6]2){1|N<3>,2|C<3>,4|H<1>} +P55 C18 C[6](C[6]N[6]HH)(N[6]C[6]2)(H)2{2|C<4>,2|H<1>,2|N<2>} +P55 C19 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +P55 N20 N[6](C[6]C[6]HH)2(CCHH){1|N<3>,4|H<1>} +P55 C21 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +P55 C22 C[6](C[6]N[6]HH)(N[6]C[6]2)(H)2{2|C<4>,2|H<1>,2|N<2>} +P55 C23 C(N[6]C[6]2)(CH3)(H)2 +P55 C24 C(CN[6]HH)(H)3 +P55 C25 C(C[5a]C[5a,6]C[5a])(N) +P55 N26 N(CC[5a]) +P55 H02 H(C[5a]C[5a]N[5a]) +P55 HN10 H(NC[6a]C[6]) +P55 H12 H(C[6a]C[6a]2) +P55 H13 H(C[6a]C[6a]2) +P55 H14 H(C[6a]C[6a]2) +P55 H15 H(C[6a]C[6a]2) +P55 H16 H(C[6a]C[6a]2) +P55 H181 H(C[6]C[6]N[6]H) +P55 H182 H(C[6]C[6]N[6]H) +P55 H191 H(C[6]C[6]N[6]H) +P55 H192 H(C[6]C[6]N[6]H) +P55 H211 H(C[6]C[6]N[6]H) +P55 H212 H(C[6]C[6]N[6]H) +P55 H221 H(C[6]C[6]N[6]H) +P55 H222 H(C[6]C[6]N[6]H) +P55 H231 H(CN[6]CH) +P55 H232 H(CN[6]CH) +P55 H241 H(CCHH) +P55 H242 H(CCHH) +P55 H243 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -P55 N01 C02 DOUBLE y 1.315 0.0104 1.315 0.0104 -P55 N01 N05 SINGLE y 1.366 0.0181 1.366 0.0181 -P55 C02 C03 SINGLE y 1.371 0.0200 1.371 0.0200 -P55 C03 C25 SINGLE n 1.420 0.0100 1.420 0.0100 -P55 C03 C04 DOUBLE y 1.399 0.0200 1.399 0.0200 -P55 C04 N06 SINGLE y 1.345 0.0116 1.345 0.0116 -P55 C04 N05 SINGLE y 1.372 0.0113 1.372 0.0113 -P55 N05 C09 SINGLE y 1.379 0.0122 1.379 0.0122 -P55 N06 C07 DOUBLE y 1.333 0.0200 1.333 0.0200 -P55 C07 N17 SINGLE n 1.345 0.0200 1.345 0.0200 -P55 C07 N08 SINGLE y 1.333 0.0200 1.333 0.0200 -P55 N08 C09 DOUBLE y 1.337 0.0161 1.337 0.0161 -P55 C09 N10 SINGLE n 1.349 0.0100 1.349 0.0100 -P55 N10 C11 SINGLE n 1.420 0.0100 1.420 0.0100 -P55 C11 C12 DOUBLE y 1.383 0.0100 1.383 0.0100 -P55 C11 C16 SINGLE y 1.383 0.0100 1.383 0.0100 -P55 C12 C13 SINGLE y 1.385 0.0100 1.385 0.0100 -P55 C13 C14 DOUBLE y 1.376 0.0124 1.376 0.0124 -P55 C14 C15 SINGLE y 1.376 0.0112 1.376 0.0112 -P55 C15 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 -P55 N17 C22 SINGLE n 1.467 0.0104 1.467 0.0104 -P55 N17 C18 SINGLE n 1.467 0.0104 1.467 0.0104 -P55 C18 C19 SINGLE n 1.516 0.0100 1.516 0.0100 -P55 C19 N20 SINGLE n 1.469 0.0137 1.469 0.0137 -P55 N20 C21 SINGLE n 1.469 0.0137 1.469 0.0137 -P55 N20 C23 SINGLE n 1.478 0.0100 1.478 0.0100 -P55 C21 C22 SINGLE n 1.516 0.0100 1.516 0.0100 -P55 C23 C24 SINGLE n 1.504 0.0200 1.504 0.0200 -P55 C25 N26 TRIPLE n 1.149 0.0200 1.149 0.0200 -P55 C02 H02 SINGLE n 1.082 0.0130 0.943 0.0179 -P55 N10 HN10 SINGLE n 1.016 0.0100 0.879 0.0200 -P55 C12 H12 SINGLE n 1.082 0.0130 0.943 0.0178 -P55 C13 H13 SINGLE n 1.082 0.0130 0.943 0.0172 -P55 C14 H14 SINGLE n 1.082 0.0130 0.944 0.0161 -P55 C15 H15 SINGLE n 1.082 0.0130 0.943 0.0172 -P55 C16 H16 SINGLE n 1.082 0.0130 0.943 0.0178 -P55 C18 H181 SINGLE n 1.089 0.0100 0.964 0.0200 -P55 C18 H182 SINGLE n 1.089 0.0100 0.964 0.0200 -P55 C19 H191 SINGLE n 1.089 0.0100 0.978 0.0109 -P55 C19 H192 SINGLE n 1.089 0.0100 0.978 0.0109 -P55 C21 H211 SINGLE n 1.089 0.0100 0.978 0.0109 -P55 C21 H212 SINGLE n 1.089 0.0100 0.978 0.0109 -P55 C22 H221 SINGLE n 1.089 0.0100 0.964 0.0200 -P55 C22 H222 SINGLE n 1.089 0.0100 0.964 0.0200 -P55 C23 H231 SINGLE n 1.089 0.0100 0.977 0.0152 -P55 C23 H232 SINGLE n 1.089 0.0100 0.977 0.0152 -P55 C24 H241 SINGLE n 1.089 0.0100 0.967 0.0131 -P55 C24 H242 SINGLE n 1.089 0.0100 0.967 0.0131 -P55 C24 H243 SINGLE n 1.089 0.0100 0.967 0.0131 +P55 N01 C02 DOUBLE y 1.336 0.0200 1.336 0.0200 +P55 N01 N05 SINGLE y 1.380 0.0124 1.380 0.0124 +P55 C02 C03 SINGLE y 1.361 0.0187 1.361 0.0187 +P55 C03 C25 SINGLE n 1.421 0.0100 1.421 0.0100 +P55 C03 C04 DOUBLE y 1.403 0.0200 1.403 0.0200 +P55 C04 N06 SINGLE n 1.350 0.0100 1.350 0.0100 +P55 C04 N05 SINGLE y 1.361 0.0194 1.361 0.0194 +P55 N05 C09 SINGLE n 1.395 0.0136 1.395 0.0136 +P55 N06 C07 DOUBLE n 1.316 0.0200 1.316 0.0200 +P55 C07 N17 SINGLE n 1.353 0.0200 1.353 0.0200 +P55 C07 N08 SINGLE n 1.316 0.0200 1.316 0.0200 +P55 N08 C09 DOUBLE n 1.334 0.0128 1.334 0.0128 +P55 C09 N10 SINGLE n 1.348 0.0182 1.348 0.0182 +P55 N10 C11 SINGLE n 1.419 0.0129 1.419 0.0129 +P55 C11 C12 DOUBLE y 1.386 0.0148 1.386 0.0148 +P55 C11 C16 SINGLE y 1.386 0.0148 1.386 0.0148 +P55 C12 C13 SINGLE y 1.385 0.0100 1.385 0.0100 +P55 C13 C14 DOUBLE y 1.376 0.0151 1.376 0.0151 +P55 C14 C15 SINGLE y 1.376 0.0128 1.376 0.0128 +P55 C15 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 +P55 N17 C22 SINGLE n 1.467 0.0100 1.467 0.0100 +P55 N17 C18 SINGLE n 1.467 0.0100 1.467 0.0100 +P55 C18 C19 SINGLE n 1.515 0.0100 1.515 0.0100 +P55 C19 N20 SINGLE n 1.453 0.0200 1.453 0.0200 +P55 N20 C21 SINGLE n 1.453 0.0200 1.453 0.0200 +P55 N20 C23 SINGLE n 1.479 0.0134 1.479 0.0134 +P55 C21 C22 SINGLE n 1.515 0.0100 1.515 0.0100 +P55 C23 C24 SINGLE n 1.506 0.0200 1.506 0.0200 +P55 C25 N26 TRIPLE n 1.143 0.0100 1.143 0.0100 +P55 C02 H02 SINGLE n 1.085 0.0150 0.946 0.0200 +P55 N10 HN10 SINGLE n 1.013 0.0120 0.873 0.0200 +P55 C12 H12 SINGLE n 1.085 0.0150 0.942 0.0189 +P55 C13 H13 SINGLE n 1.085 0.0150 0.943 0.0182 +P55 C14 H14 SINGLE n 1.085 0.0150 0.944 0.0170 +P55 C15 H15 SINGLE n 1.085 0.0150 0.943 0.0182 +P55 C16 H16 SINGLE n 1.085 0.0150 0.942 0.0189 +P55 C18 H181 SINGLE n 1.092 0.0100 0.964 0.0200 +P55 C18 H182 SINGLE n 1.092 0.0100 0.964 0.0200 +P55 C19 H191 SINGLE n 1.092 0.0100 0.983 0.0115 +P55 C19 H192 SINGLE n 1.092 0.0100 0.983 0.0115 +P55 C21 H211 SINGLE n 1.092 0.0100 0.983 0.0115 +P55 C21 H212 SINGLE n 1.092 0.0100 0.983 0.0115 +P55 C22 H221 SINGLE n 1.092 0.0100 0.964 0.0200 +P55 C22 H222 SINGLE n 1.092 0.0100 0.964 0.0200 +P55 C23 H231 SINGLE n 1.092 0.0100 0.978 0.0160 +P55 C23 H232 SINGLE n 1.092 0.0100 0.978 0.0160 +P55 C24 H241 SINGLE n 1.092 0.0100 0.976 0.0140 +P55 C24 H242 SINGLE n 1.092 0.0100 0.976 0.0140 +P55 C24 H243 SINGLE n 1.092 0.0100 0.976 0.0140 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -133,91 +185,92 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -P55 C02 N01 N05 104.585 1.50 -P55 N01 C02 C03 110.501 1.50 -P55 N01 C02 H02 123.743 1.55 -P55 C03 C02 H02 125.756 2.15 -P55 C02 C03 C25 127.628 1.90 -P55 C02 C03 C04 105.990 1.50 -P55 C25 C03 C04 126.382 2.25 -P55 C03 C04 N06 127.237 1.50 -P55 C03 C04 N05 109.176 1.50 -P55 N06 C04 N05 123.587 1.50 -P55 N01 N05 C04 111.210 1.50 -P55 N01 N05 C09 109.471 3.00 -P55 C04 N05 C09 109.471 3.00 -P55 C04 N06 C07 112.140 1.50 -P55 N06 C07 N17 116.984 1.55 -P55 N06 C07 N08 126.033 2.93 -P55 N17 C07 N08 116.984 1.55 -P55 C07 N08 C09 116.585 1.84 -P55 N05 C09 N08 120.361 3.00 -P55 N05 C09 N10 120.361 3.00 -P55 N08 C09 N10 119.279 3.00 -P55 C09 N10 C11 127.312 3.00 -P55 C09 N10 HN10 116.557 2.90 -P55 C11 N10 HN10 116.131 2.79 -P55 N10 C11 C12 120.344 2.62 -P55 N10 C11 C16 120.344 2.62 -P55 C12 C11 C16 119.312 1.50 -P55 C11 C12 C13 119.616 1.50 -P55 C11 C12 H12 120.086 1.50 -P55 C13 C12 H12 120.298 1.50 -P55 C12 C13 C14 120.688 1.50 -P55 C12 C13 H13 119.515 1.50 -P55 C14 C13 H13 119.797 1.50 -P55 C13 C14 C15 120.080 1.50 -P55 C13 C14 H14 119.960 1.50 -P55 C15 C14 H14 119.960 1.50 -P55 C14 C15 C16 120.688 1.50 -P55 C14 C15 H15 119.797 1.50 -P55 C16 C15 H15 119.515 1.50 -P55 C11 C16 C15 119.616 1.50 -P55 C11 C16 H16 120.086 1.50 -P55 C15 C16 H16 120.298 1.50 -P55 C07 N17 C22 123.121 2.62 -P55 C07 N17 C18 123.121 2.62 -P55 C22 N17 C18 113.758 1.58 -P55 N17 C18 C19 110.226 1.50 -P55 N17 C18 H181 109.518 1.50 -P55 N17 C18 H182 109.518 1.50 -P55 C19 C18 H181 109.674 1.50 -P55 C19 C18 H182 109.674 1.50 -P55 H181 C18 H182 108.439 1.50 -P55 C18 C19 N20 110.745 1.50 -P55 C18 C19 H191 109.068 1.50 -P55 C18 C19 H192 109.068 1.50 -P55 N20 C19 H191 109.491 1.50 -P55 N20 C19 H192 109.491 1.50 -P55 H191 C19 H192 108.187 1.50 -P55 C19 N20 C21 108.582 1.50 -P55 C19 N20 C23 110.581 1.67 -P55 C21 N20 C23 110.581 1.67 -P55 N20 C21 C22 110.745 1.50 -P55 N20 C21 H211 109.491 1.50 -P55 N20 C21 H212 109.491 1.50 -P55 C22 C21 H211 109.068 1.50 -P55 C22 C21 H212 109.068 1.50 -P55 H211 C21 H212 108.187 1.50 -P55 N17 C22 C21 110.226 1.50 -P55 N17 C22 H221 109.518 1.50 -P55 N17 C22 H222 109.518 1.50 -P55 C21 C22 H221 109.674 1.50 -P55 C21 C22 H222 109.674 1.50 -P55 H221 C22 H222 108.439 1.50 -P55 N20 C23 C24 114.059 1.50 -P55 N20 C23 H231 108.907 1.50 -P55 N20 C23 H232 108.907 1.50 -P55 C24 C23 H231 109.296 1.50 -P55 C24 C23 H232 109.296 1.50 -P55 H231 C23 H232 107.955 1.50 -P55 C23 C24 H241 109.493 1.50 -P55 C23 C24 H242 109.493 1.50 -P55 C23 C24 H243 109.493 1.50 -P55 H241 C24 H242 109.417 1.50 -P55 H241 C24 H243 109.417 1.50 -P55 H242 C24 H243 109.417 1.50 -P55 C03 C25 N26 178.257 1.50 +P55 C02 N01 N05 106.359 3.00 +P55 N01 C02 C03 109.593 3.00 +P55 N01 C02 H02 124.881 1.50 +P55 C03 C02 H02 125.526 3.00 +P55 C02 C03 C25 127.013 3.00 +P55 C02 C03 C04 107.494 3.00 +P55 C25 C03 C04 125.493 3.00 +P55 C03 C04 N06 131.343 3.00 +P55 C03 C04 N05 107.633 1.50 +P55 N06 C04 N05 121.024 3.00 +P55 N01 N05 C04 108.921 2.28 +P55 N01 N05 C09 130.486 3.00 +P55 C04 N05 C09 120.592 3.00 +P55 C04 N06 C07 118.110 3.00 +P55 N06 C07 N17 119.291 2.43 +P55 N06 C07 N08 121.418 3.00 +P55 N17 C07 N08 119.291 2.43 +P55 C07 N08 C09 119.076 3.00 +P55 N05 C09 N08 119.778 3.00 +P55 N05 C09 N10 118.843 3.00 +P55 N08 C09 N10 121.378 3.00 +P55 C09 N10 C11 127.445 3.00 +P55 C09 N10 HN10 116.689 3.00 +P55 C11 N10 HN10 115.867 3.00 +P55 N10 C11 C12 120.391 3.00 +P55 N10 C11 C16 120.391 3.00 +P55 C12 C11 C16 119.218 1.50 +P55 C11 C12 C13 119.692 1.50 +P55 C11 C12 H12 120.047 1.50 +P55 C13 C12 H12 120.262 1.50 +P55 C12 C13 C14 120.667 1.50 +P55 C12 C13 H13 119.515 1.50 +P55 C14 C13 H13 119.818 1.50 +P55 C13 C14 C15 120.065 1.50 +P55 C13 C14 H14 119.968 1.50 +P55 C15 C14 H14 119.968 1.50 +P55 C14 C15 C16 120.667 1.50 +P55 C14 C15 H15 119.818 1.50 +P55 C16 C15 H15 119.515 1.50 +P55 C11 C16 C15 119.692 1.50 +P55 C11 C16 H16 120.047 1.50 +P55 C15 C16 H16 120.262 1.50 +P55 C07 N17 C22 122.352 3.00 +P55 C07 N17 C18 122.352 3.00 +P55 C22 N17 C18 115.297 1.81 +P55 N17 C18 C19 110.142 1.50 +P55 N17 C18 H181 109.380 1.50 +P55 N17 C18 H182 109.380 1.50 +P55 C19 C18 H181 109.744 1.50 +P55 C19 C18 H182 109.744 1.50 +P55 H181 C18 H182 108.330 1.50 +P55 C18 C19 N20 110.773 1.50 +P55 C18 C19 H191 108.931 1.50 +P55 C18 C19 H192 108.931 1.50 +P55 N20 C19 H191 109.441 1.50 +P55 N20 C19 H192 109.441 1.50 +P55 H191 C19 H192 108.210 1.50 +P55 C19 N20 C21 108.598 1.50 +P55 C19 N20 C23 110.845 2.15 +P55 C21 N20 C23 110.845 2.15 +P55 N20 C21 C22 110.773 1.50 +P55 N20 C21 H211 109.441 1.50 +P55 N20 C21 H212 109.441 1.50 +P55 C22 C21 H211 108.931 1.50 +P55 C22 C21 H212 108.931 1.50 +P55 H211 C21 H212 108.210 1.50 +P55 N17 C22 C21 110.142 1.50 +P55 N17 C22 H221 109.380 1.50 +P55 N17 C22 H222 109.380 1.50 +P55 C21 C22 H221 109.744 1.50 +P55 C21 C22 H222 109.744 1.50 +P55 H221 C22 H222 108.330 1.50 +P55 N20 C23 C24 113.870 1.50 +P55 N20 C23 H231 108.814 1.50 +P55 N20 C23 H232 108.814 1.50 +P55 C24 C23 H231 109.259 1.50 +P55 C24 C23 H232 109.259 1.50 +P55 H231 C23 H232 107.960 1.50 +P55 C23 C24 H241 109.505 1.50 +P55 C23 C24 H242 109.505 1.50 +P55 C23 C24 H243 109.505 1.50 +P55 H241 C24 H242 109.407 1.50 +P55 H241 C24 H243 109.407 1.50 +P55 H242 C24 H243 109.407 1.50 +P55 C03 C25 N26 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -228,34 +281,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -P55 const_sp2_sp2_1 C03 C02 N01 N05 0.000 5.0 2 -P55 const_35 C02 N01 N05 C04 0.000 10.0 2 -P55 const_17 N10 C11 C12 C13 180.000 10.0 2 -P55 const_39 N10 C11 C16 C15 180.000 10.0 2 -P55 const_19 C11 C12 C13 C14 0.000 10.0 2 -P55 const_23 C12 C13 C14 C15 0.000 10.0 2 -P55 const_27 C13 C14 C15 C16 0.000 10.0 2 -P55 const_31 C14 C15 C16 C11 0.000 10.0 2 -P55 sp2_sp3_10 C07 N17 C18 C19 180.000 10.0 6 -P55 sp2_sp3_4 C07 N17 C22 C21 180.000 10.0 6 -P55 sp3_sp3_22 N17 C18 C19 N20 60.000 10.0 3 -P55 sp3_sp3_17 C18 C19 N20 C23 60.000 10.0 3 -P55 sp3_sp3_11 C22 C21 N20 C23 180.000 10.0 3 -P55 sp3_sp3_32 C24 C23 N20 C19 -60.000 10.0 3 -P55 const_sp2_sp2_4 N01 C02 C03 C25 180.000 5.0 2 -P55 sp3_sp3_1 N20 C21 C22 N17 -60.000 10.0 3 -P55 sp3_sp3_37 N20 C23 C24 H241 180.000 10.0 3 -P55 other_tor_1 N26 C25 C03 C02 90.000 10.0 1 -P55 const_10 C25 C03 C04 N06 0.000 10.0 2 -P55 const_11 C03 C04 N05 N01 0.000 10.0 2 -P55 sp2_sp2_2 C03 C04 N06 C07 180.000 5.0 2 -P55 sp2_sp2_12 N10 C09 N05 N01 0.000 5.0 2 -P55 sp2_sp2_4 N17 C07 N06 C04 180.000 5.0 2 -P55 sp2_sp2_13 N06 C07 N17 C22 180.000 5.0 2 -P55 sp2_sp2_5 N06 C07 N08 C09 0.000 5.0 2 -P55 sp2_sp2_8 N10 C09 N08 C07 180.000 5.0 2 -P55 sp2_sp2_17 N05 C09 N10 C11 180.000 5.0 2 -P55 sp2_sp2_21 C12 C11 N10 C09 180.000 5.0 2 +P55 const_0 C03 C02 N01 N05 0.000 0.0 1 +P55 const_1 C02 N01 N05 C04 0.000 0.0 1 +P55 const_2 N10 C11 C12 C13 180.000 0.0 1 +P55 const_3 N10 C11 C16 C15 180.000 0.0 1 +P55 const_4 C11 C12 C13 C14 0.000 0.0 1 +P55 const_5 C12 C13 C14 C15 0.000 0.0 1 +P55 const_6 C13 C14 C15 C16 0.000 0.0 1 +P55 const_7 C14 C15 C16 C11 0.000 0.0 1 +P55 sp2_sp3_1 C07 N17 C18 C19 180.000 20.0 6 +P55 sp2_sp3_2 C07 N17 C22 C21 180.000 20.0 6 +P55 sp3_sp3_1 N17 C18 C19 N20 60.000 10.0 3 +P55 sp3_sp3_2 C18 C19 N20 C23 60.000 10.0 3 +P55 sp3_sp3_3 C22 C21 N20 C23 180.000 10.0 3 +P55 sp3_sp3_4 C24 C23 N20 C19 -60.000 10.0 3 +P55 const_8 N01 C02 C03 C25 180.000 0.0 1 +P55 sp3_sp3_5 N20 C21 C22 N17 -60.000 10.0 3 +P55 sp3_sp3_6 N20 C23 C24 H241 180.000 10.0 3 +P55 const_9 C25 C03 C04 N06 0.000 0.0 1 +P55 const_10 C03 C04 N05 N01 0.000 0.0 1 +P55 sp2_sp2_1 C03 C04 N06 C07 180.000 5.0 1 +P55 sp2_sp2_2 N10 C09 N05 N01 0.000 5.0 1 +P55 sp2_sp2_3 N17 C07 N06 C04 180.000 5.0 1 +P55 sp2_sp2_4 N06 C07 N17 C22 180.000 5.0 2 +P55 sp2_sp2_5 N06 C07 N08 C09 0.000 5.0 1 +P55 sp2_sp2_6 N10 C09 N08 C07 180.000 5.0 1 +P55 sp2_sp2_7 N05 C09 N10 C11 180.000 5.0 2 +P55 sp2_sp2_8 C12 C11 N10 C09 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -264,64 +317,100 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -P55 chir_1 N20 C19 C21 C23 both +P55 chir_1 N20 C19 C21 C23 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -P55 plan-1 C02 0.020 -P55 plan-1 C03 0.020 -P55 plan-1 C04 0.020 -P55 plan-1 C07 0.020 -P55 plan-1 C09 0.020 -P55 plan-1 C25 0.020 -P55 plan-1 H02 0.020 -P55 plan-1 N01 0.020 -P55 plan-1 N05 0.020 -P55 plan-1 N06 0.020 -P55 plan-1 N08 0.020 -P55 plan-1 N10 0.020 -P55 plan-1 N17 0.020 -P55 plan-2 C11 0.020 -P55 plan-2 C12 0.020 -P55 plan-2 C13 0.020 -P55 plan-2 C14 0.020 -P55 plan-2 C15 0.020 -P55 plan-2 C16 0.020 -P55 plan-2 H12 0.020 -P55 plan-2 H13 0.020 -P55 plan-2 H14 0.020 -P55 plan-2 H15 0.020 -P55 plan-2 H16 0.020 -P55 plan-2 N10 0.020 -P55 plan-3 C09 0.020 -P55 plan-3 C11 0.020 -P55 plan-3 HN10 0.020 -P55 plan-3 N10 0.020 -P55 plan-4 C07 0.020 -P55 plan-4 C18 0.020 -P55 plan-4 C22 0.020 -P55 plan-4 N17 0.020 +P55 plan-1 C02 0.020 +P55 plan-1 C03 0.020 +P55 plan-1 C04 0.020 +P55 plan-1 C09 0.020 +P55 plan-1 C25 0.020 +P55 plan-1 H02 0.020 +P55 plan-1 N01 0.020 +P55 plan-1 N05 0.020 +P55 plan-1 N06 0.020 +P55 plan-2 C11 0.020 +P55 plan-2 C12 0.020 +P55 plan-2 C13 0.020 +P55 plan-2 C14 0.020 +P55 plan-2 C15 0.020 +P55 plan-2 C16 0.020 +P55 plan-2 H12 0.020 +P55 plan-2 H13 0.020 +P55 plan-2 H14 0.020 +P55 plan-2 H15 0.020 +P55 plan-2 H16 0.020 +P55 plan-2 N10 0.020 +P55 plan-3 C07 0.020 +P55 plan-3 N06 0.020 +P55 plan-3 N08 0.020 +P55 plan-3 N17 0.020 +P55 plan-4 C09 0.020 +P55 plan-4 N05 0.020 +P55 plan-4 N08 0.020 +P55 plan-4 N10 0.020 +P55 plan-5 C09 0.020 +P55 plan-5 C11 0.020 +P55 plan-5 HN10 0.020 +P55 plan-5 N10 0.020 +P55 plan-6 C07 0.020 +P55 plan-6 C18 0.020 +P55 plan-6 C22 0.020 +P55 plan-6 N17 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +P55 ring-1 N01 YES +P55 ring-1 C02 YES +P55 ring-1 C03 YES +P55 ring-1 C04 YES +P55 ring-1 N05 YES +P55 ring-2 C11 YES +P55 ring-2 C12 YES +P55 ring-2 C13 YES +P55 ring-2 C14 YES +P55 ring-2 C15 YES +P55 ring-2 C16 YES +P55 ring-3 N17 NO +P55 ring-3 C18 NO +P55 ring-3 C19 NO +P55 ring-3 N20 NO +P55 ring-3 C21 NO +P55 ring-3 C22 NO +P55 ring-4 C04 NO +P55 ring-4 N05 NO +P55 ring-4 N06 NO +P55 ring-4 C07 NO +P55 ring-4 N08 NO +P55 ring-4 C09 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -P55 SMILES ACDLabs 10.04 N#Cc1cnn2c(nc(nc12)N3CCN(CC)CC3)Nc4ccccc4 -P55 SMILES_CANONICAL CACTVS 3.341 CCN1CCN(CC1)c2nc(Nc3ccccc3)n4ncc(C#N)c4n2 -P55 SMILES CACTVS 3.341 CCN1CCN(CC1)c2nc(Nc3ccccc3)n4ncc(C#N)c4n2 -P55 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCN1CCN(CC1)c2nc3c(cnn3c(n2)Nc4ccccc4)C#N -P55 SMILES "OpenEye OEToolkits" 1.5.0 CCN1CCN(CC1)c2nc3c(cnn3c(n2)Nc4ccccc4)C#N -P55 InChI InChI 1.03 InChI=1S/C18H20N8/c1-2-24-8-10-25(11-9-24)17-22-16-14(12-19)13-20-26(16)18(23-17)21-15-6-4-3-5-7-15/h3-7,13H,2,8-11H2,1H3,(H,21,22,23) -P55 InChIKey InChI 1.03 BIFHJPUTQBOBGJ-UHFFFAOYSA-N +P55 SMILES ACDLabs 10.04 "N#Cc1cnn2c(nc(nc12)N3CCN(CC)CC3)Nc4ccccc4" +P55 SMILES_CANONICAL CACTVS 3.341 "CCN1CCN(CC1)c2nc(Nc3ccccc3)n4ncc(C#N)c4n2" +P55 SMILES CACTVS 3.341 "CCN1CCN(CC1)c2nc(Nc3ccccc3)n4ncc(C#N)c4n2" +P55 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCN1CCN(CC1)c2nc3c(cnn3c(n2)Nc4ccccc4)C#N" +P55 SMILES "OpenEye OEToolkits" 1.5.0 "CCN1CCN(CC1)c2nc3c(cnn3c(n2)Nc4ccccc4)C#N" +P55 InChI InChI 1.03 "InChI=1S/C18H20N8/c1-2-24-8-10-25(11-9-24)17-22-16-14(12-19)13-20-26(16)18(23-17)21-15-6-4-3-5-7-15/h3-7,13H,2,8-11H2,1H3,(H,21,22,23)" +P55 InChIKey InChI 1.03 BIFHJPUTQBOBGJ-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -P55 acedrg 243 "dictionary generator" -P55 acedrg_database 11 "data source" -P55 rdkit 2017.03.2 "Chemoinformatics tool" -P55 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +P55 acedrg 326 "dictionary generator" +P55 acedrg_database 12 "data source" +P55 rdkit 2023.03.3 "Chemoinformatics tool" +P55 servalcat 0.4.120 'optimization tool' diff --git a/p/P5U.cif b/p/P5U.cif index 5c2a6dfd8..1435c1cdb 100644 --- a/p/P5U.cif +++ b/p/P5U.cif @@ -20,34 +20,34 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -P5U N N1 N NT3 1 38.025 -17.491 1.299 -P5U CA C1 C CH1 0 38.299 -18.755 2.040 -P5U C C2 C C 0 38.421 -18.466 3.547 -P5U O O1 O O 0 37.849 -19.260 4.327 -P5U CB C3 C CH2 0 39.539 -19.458 1.507 -P5U C03 C4 C CR6 0 42.567 -20.244 2.478 -P5U C04 C5 C CR16 0 43.120 -21.484 2.170 -P5U C05 C6 C CR16 0 43.474 -22.352 3.192 -P5U C06 C7 C CR6 0 43.281 -21.978 4.522 -P5U C07 C8 C CSP 0 43.649 -22.879 5.583 -P5U C09 C9 C CR16 0 42.731 -20.732 4.826 -P5U C10 C10 C CR16 0 42.378 -19.864 3.804 -P5U N08 N2 N NSP 0 43.932 -23.620 6.406 -P5U O01 O2 O O 0 42.004 -19.836 -0.048 -P5U O11 O3 O O2 0 40.699 -18.589 1.613 -P5U O18 O4 O O 0 42.963 -17.986 1.261 -P5U S02 S1 S S3 0 42.118 -19.132 1.189 -P5U OXT OXT O OC -1 39.084 -17.460 3.894 -P5U H1 H1 H H 0 37.934 -17.645 0.414 -P5U H2 H2 H H 0 38.687 -16.893 1.431 -P5U H H H H 0 37.255 -17.133 1.602 -P5U HA HA H H 0 37.522 -19.356 1.908 -P5U HB3 HB3 H H 0 39.391 -19.705 0.569 -P5U HB2 HB2 H H 0 39.689 -20.281 2.019 -P5U H171 H171 H H 0 43.249 -21.733 1.277 -P5U H181 H181 H H 0 43.845 -23.193 2.981 -P5U H041 H041 H H 0 42.598 -20.474 5.724 -P5U H051 H051 H H 0 42.007 -19.027 4.003 +P5U N N1 N NT3 1 -3.426 1.966 0.931 +P5U CA C1 C CH1 0 -2.086 1.531 1.417 +P5U C C2 C C 0 -1.490 2.604 2.344 +P5U O O1 O O 0 -1.543 3.797 1.960 +P5U CB C3 C CH2 0 -1.150 1.215 0.260 +P5U C03 C4 C CR6 0 0.725 -0.921 -1.263 +P5U C04 C5 C CR16 0 1.812 -0.105 -1.540 +P5U C05 C6 C CR16 0 3.079 -0.492 -1.148 +P5U C06 C7 C CR6 0 3.262 -1.696 -0.478 +P5U C07 C8 C CSP 0 4.583 -2.099 -0.069 +P5U C09 C9 C CR16 0 2.170 -2.510 -0.202 +P5U C10 C10 C CR16 0 0.903 -2.122 -0.593 +P5U N08 N2 N NSP 0 5.632 -2.419 0.254 +P5U O01 O2 O O 0 -1.626 -1.604 -2.142 +P5U O11 O3 O O2 0 -1.596 0.007 -0.413 +P5U O18 O4 O O 0 -0.831 0.664 -2.657 +P5U S02 S1 S S3 0 -0.898 -0.441 -1.755 +P5U OXT OXT O OC -1 -0.990 2.212 3.422 +P5U H1 H1 H H 0 -3.799 1.342 0.397 +P5U H2 H2 H H 0 -3.365 2.745 0.480 +P5U H4 H4 H H 0 -3.971 2.091 1.639 +P5U HA HA H H 0 -2.212 0.703 1.949 +P5U HB3 HB3 H H 0 -0.239 1.093 0.602 +P5U HB2 HB2 H H 0 -1.144 1.969 -0.366 +P5U H171 H171 H H 0 1.689 0.706 -1.991 +P5U H181 H181 H H 0 3.816 0.065 -1.338 +P5U H041 H041 H H 0 2.288 -3.328 0.253 +P5U H051 H051 H H 0 0.165 -2.669 -0.409 loop_ _chem_comp_acedrg.comp_id @@ -73,7 +73,7 @@ P5U S02 S(C[6a]C[6a]2)(OC)(O)2 P5U OXT O(CCO) P5U H1 H(NCHH) P5U H2 H(NCHH) -P5U H H(NCHH) +P5U H4 H(NCHH) P5U HA H(CCCN) P5U HB3 H(CCHO) P5U HB2 H(CCHO) @@ -112,7 +112,7 @@ P5U C09 C10 DOUBLE y 1.382 0.0100 1.382 0.0100 P5U C OXT SINGLE n 1.251 0.0183 1.251 0.0183 P5U N H1 SINGLE n 1.018 0.0520 0.902 0.0102 P5U N H2 SINGLE n 1.018 0.0520 0.902 0.0102 -P5U N H SINGLE n 1.018 0.0520 0.902 0.0102 +P5U N H4 SINGLE n 1.018 0.0520 0.902 0.0102 P5U CA HA SINGLE n 1.092 0.0100 0.991 0.0200 P5U CB HB3 SINGLE n 1.092 0.0100 0.981 0.0152 P5U CB HB2 SINGLE n 1.092 0.0100 0.981 0.0152 @@ -130,10 +130,10 @@ _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd P5U CA N H1 109.696 3.00 P5U CA N H2 109.696 3.00 -P5U CA N H 109.696 3.00 +P5U CA N H4 109.696 3.00 P5U H1 N H2 109.032 3.00 -P5U H1 N H 109.032 3.00 -P5U H2 N H 109.032 3.00 +P5U H1 N H4 109.032 3.00 +P5U H2 N H4 109.032 3.00 P5U N CA C 109.839 1.50 P5U N CA CB 110.675 1.50 P5U N CA HA 108.129 1.50 @@ -161,7 +161,7 @@ P5U C06 C05 H181 120.376 1.50 P5U C05 C06 C07 119.898 1.50 P5U C05 C06 C09 120.204 1.50 P5U C07 C06 C09 119.898 1.50 -P5U N08 C07 C06 178.356 1.52 +P5U N08 C07 C06 180.000 3.00 P5U C06 C09 C10 120.022 1.50 P5U C06 C09 H041 120.376 1.50 P5U C10 C09 H041 119.601 1.50 @@ -186,25 +186,18 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -P5U sp3_sp3_1 C CA N H1 180.000 10.0 3 -P5U const_17 C06 C09 C10 C03 0.000 0.0 1 -P5U const_20 H041 C09 C10 H051 0.000 0.0 1 -P5U sp3_sp3_20 CB O11 S02 O01 -60.000 10.0 3 -P5U sp2_sp3_1 O C CA N 0.000 20.0 6 -P5U sp3_sp3_10 N CA CB O11 180.000 10.0 3 -P5U sp3_sp3_22 CA CB O11 S02 180.000 10.0 3 -P5U const_21 C04 C03 C10 C09 0.000 0.0 1 -P5U const_24 S02 C03 C10 H051 0.000 0.0 1 -P5U sp2_sp3_7 C04 C03 S02 O01 150.000 20.0 6 -P5U const_sp2_sp2_1 C10 C03 C04 C05 0.000 0.0 1 -P5U const_sp2_sp2_4 S02 C03 C04 H171 0.000 0.0 1 -P5U const_sp2_sp2_5 C03 C04 C05 C06 0.000 0.0 1 -P5U const_sp2_sp2_8 H171 C04 C05 H181 0.000 0.0 1 -P5U const_sp2_sp2_9 C04 C05 C06 C09 0.000 0.0 1 -P5U const_12 H181 C05 C06 C07 0.000 0.0 1 -P5U const_13 C05 C06 C09 C10 0.000 0.0 1 -P5U const_16 C07 C06 C09 H041 0.000 0.0 1 -P5U other_tor_1 N08 C07 C06 C05 90.000 20.0 1 +P5U sp3_sp3_1 C CA N H1 180.000 10.0 3 +P5U const_0 C06 C09 C10 C03 0.000 0.0 1 +P5U sp3_sp3_2 CB O11 S02 O01 -60.000 10.0 3 +P5U sp2_sp3_1 O C CA N 0.000 20.0 6 +P5U sp3_sp3_3 N CA CB O11 180.000 10.0 3 +P5U sp3_sp3_4 CA CB O11 S02 180.000 10.0 3 +P5U const_1 S02 C03 C10 C09 180.000 0.0 1 +P5U sp2_sp3_2 C04 C03 S02 O01 150.000 20.0 6 +P5U const_2 S02 C03 C04 C05 180.000 0.0 1 +P5U const_3 C03 C04 C05 C06 0.000 0.0 1 +P5U const_4 C04 C05 C06 C07 180.000 0.0 1 +P5U const_5 C07 C06 C09 C10 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -270,14 +263,15 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -P5U acedrg 285 "dictionary generator" +P5U acedrg 326 "dictionary generator" P5U acedrg_database 12 "data source" -P5U rdkit 2019.09.1 "Chemoinformatics tool" -P5U servalcat 0.4.57 'optimization tool' +P5U rdkit 2023.03.3 "Chemoinformatics tool" +P5U servalcat 0.4.120 'optimization tool' loop_ _chem_comp_alias.comp_id _chem_comp_alias.group _chem_comp_alias.atom_id _chem_comp_alias.atom_id_standard -P5U peptide H1 H3 +P5U peptide H1 H +P5U peptide H4 H3 diff --git a/p/P63.cif b/p/P63.cif index 084ecb16c..f94068557 100644 --- a/p/P63.cif +++ b/p/P63.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,122 +7,174 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -P63 P63 N-(3-(8-CYANO-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZIN-2-YLAMINO)PHENYL)ACETAMIDE NON-POLYMER 45 29 . -# +P63 P63 "N-(3-(8-CYANO-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZIN-2-YLAMINO)PHENYL)ACETAMIDE" NON-POLYMER 45 29 . + data_comp_P63 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -P63 N01 N NRD5 0 20.557 10.115 20.380 -P63 C02 C CR15 0 20.865 10.350 19.115 -P63 C03 C CR5 0 21.589 9.300 18.549 -P63 C04 C CR56 0 21.721 8.367 19.562 -P63 N05 N NT 0 21.089 8.889 20.647 -P63 N06 N NRD6 0 22.335 7.168 19.544 -P63 C07 C CR6 0 22.269 6.509 20.741 -P63 N08 N NRD6 0 21.655 6.960 21.875 -P63 C09 C CR6 0 21.053 8.170 21.826 -P63 N10 N NH1 0 20.430 8.679 22.911 -P63 C11 C CR6 0 19.880 8.010 24.039 -P63 C12 C CR16 0 20.110 8.521 25.309 -P63 C13 C CR16 0 19.577 7.879 26.419 -P63 C14 C CR16 0 18.818 6.737 26.269 -P63 C15 C CR16 0 18.589 6.231 25.007 -P63 C16 C CR16 0 19.114 6.863 23.888 -P63 N17 N NH1 0 22.872 5.260 20.816 -P63 C18 C CR6 0 24.041 4.823 20.127 -P63 C19 C CR16 0 23.974 4.574 18.756 -P63 C20 C CR6 0 25.119 4.146 18.084 -P63 C21 C CR16 0 26.313 3.962 18.786 -P63 C22 C CR16 0 26.354 4.209 20.150 -P63 C23 C CR16 0 25.224 4.638 20.828 -P63 C25 C CSP 0 22.090 9.197 17.225 -P63 N26 N NSP 0 22.530 9.124 16.165 -P63 N27 N NH1 0 25.081 3.897 16.692 -P63 C28 C C 0 24.616 4.708 15.713 -P63 O29 O O 0 23.805 4.341 14.870 -P63 C30 C CH3 0 25.164 6.106 15.725 -P63 H02 H H 0 20.618 11.138 18.660 -P63 HN10 H H 0 20.352 9.555 22.930 -P63 H12 H H 0 20.629 9.301 25.416 -P63 H13 H H 0 19.737 8.228 27.280 -P63 H14 H H 0 18.458 6.304 27.027 -P63 H15 H H 0 18.070 5.450 24.901 -P63 H16 H H 0 18.955 6.513 23.027 -P63 HN17 H H 0 22.496 4.673 21.338 -P63 H19 H H 0 23.163 4.705 18.286 -P63 H21 H H 0 27.087 3.671 18.333 -P63 H22 H H 0 27.164 4.083 20.623 -P63 H23 H H 0 25.258 4.804 21.756 -P63 HN27 H H 0 25.398 3.123 16.438 -P63 H301 H H 0 24.944 6.549 14.889 -P63 H302 H H 0 26.129 6.076 15.829 -P63 H303 H H 0 24.776 6.601 16.464 +P63 N01 N01 N N20 0 -3.734 -0.390 -1.844 +P63 C02 C02 C CR15 0 -3.303 -0.430 -3.110 +P63 C03 C03 C CR5 0 -1.946 -0.388 -3.132 +P63 C04 C04 C CR56 0 -1.522 -0.318 -1.802 +P63 N05 N05 N NH0 0 -2.634 -0.306 -1.012 +P63 N06 N06 N N20 0 -0.273 -0.260 -1.288 +P63 C07 C07 C CR6 0 -0.152 -0.246 0.054 +P63 N08 N08 N N20 0 -1.228 -0.234 0.897 +P63 C09 C09 C CR6 0 -2.469 -0.246 0.382 +P63 N10 N10 N NH1 0 -3.513 -0.175 1.266 +P63 C11 C11 C CR6 0 -4.864 0.292 1.208 +P63 C12 C12 C CR16 0 -5.797 -0.258 2.084 +P63 C13 C13 C CR16 0 -7.117 0.159 2.047 +P63 C14 C14 C CR16 0 -7.526 1.105 1.140 +P63 C15 C15 C CR16 0 -6.617 1.645 0.263 +P63 C16 C16 C CR16 0 -5.293 1.237 0.281 +P63 N17 N17 N NH1 0 1.098 -0.247 0.642 +P63 C18 C18 C CR6 0 2.406 -0.497 0.121 +P63 C19 C19 C CR16 0 3.483 -0.040 0.870 +P63 C20 C20 C CR6 0 4.792 -0.240 0.431 +P63 C21 C21 C CR16 0 5.001 -0.985 -0.733 +P63 C22 C22 C CR16 0 3.925 -1.468 -1.448 +P63 C23 C23 C CR16 0 2.631 -1.246 -1.022 +P63 C25 C25 C CSP 0 -1.092 -0.417 -4.267 +P63 N26 N26 N NSP 0 -0.402 -0.440 -5.178 +P63 N27 N27 N NH1 0 5.838 0.285 1.243 +P63 C28 C28 C C 0 7.182 0.423 1.024 +P63 O29 O29 O O 0 7.732 0.135 -0.033 +P63 C30 C30 C CH3 0 7.998 0.970 2.172 +P63 H02 H02 H H 0 -3.864 -0.481 -3.870 +P63 HN10 HN10 H H 0 -3.299 -0.484 2.058 +P63 H12 H12 H H 0 -5.526 -0.907 2.711 +P63 H13 H13 H H 0 -7.740 -0.213 2.650 +P63 H14 H14 H H 0 -8.428 1.385 1.119 +P63 H15 H15 H H 0 -6.895 2.295 -0.360 +P63 H16 H16 H H 0 -4.676 1.621 -0.317 +P63 HN17 HN17 H H 0 1.057 -0.065 1.512 +P63 H19 H19 H H 0 3.324 0.467 1.651 +P63 H21 H21 H H 0 5.872 -1.151 -1.039 +P63 H22 H22 H H 0 4.075 -1.963 -2.239 +P63 H23 H23 H H 0 1.911 -1.582 -1.520 +P63 HN27 HN27 H H 0 5.553 0.553 2.034 +P63 H301 H301 H H 0 7.422 1.402 2.821 +P63 H302 H302 H H 0 8.636 1.618 1.836 +P63 H303 H303 H H 0 8.478 0.246 2.603 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +P63 N01 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|N<3>,2|N<2>} +P63 C02 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(H){1|C<3>,1|N<2>} +P63 C03 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)(CN){2|C<3>} +P63 C04 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]){1|H<1>,1|N<2>,2|N<3>} +P63 N05 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]N[6]N){1|C<2>,1|C<3>,1|H<1>} +P63 N06 N[6](C[5a,6]N[5a,6]C[5a])(C[6]N[6]N){1|C<2>,1|N<2>,2|C<3>} +P63 C07 C[6](N[6]C[5a,6])(N[6]C[6])(NC[6a]H){1|C<3>,2|N<3>} +P63 N08 N[6](C[6]N[5a,6]N)(C[6]N[6]N){1|C<3>,1|N<2>} +P63 C09 C[6](N[5a,6]C[5a,6]N[5a])(N[6]C[6])(NC[6a]H){1|N<2>,1|N<3>,2|C<3>} +P63 N10 N(C[6]N[5a,6]N[6])(C[6a]C[6a]2)(H) +P63 C11 C[6a](C[6a]C[6a]H)2(NC[6]H){1|C<3>,2|H<1>} +P63 C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +P63 C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +P63 C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +P63 C15 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +P63 C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +P63 N17 N(C[6a]C[6a]2)(C[6]N[6]2)(H) +P63 C18 C[6a](C[6a]C[6a]H)2(NC[6]H){1|C<3>,1|H<1>,1|N<3>} +P63 C19 C[6a](C[6a]C[6a]N)2(H){1|C<3>,2|H<1>} +P63 C20 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|H<1>,1|N<3>} +P63 C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +P63 C22 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|N<3>} +P63 C23 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +P63 C25 C(C[5a]C[5a,6]C[5a])(N) +P63 N26 N(CC[5a]) +P63 N27 N(C[6a]C[6a]2)(CCO)(H) +P63 C28 C(NC[6a]H)(CH3)(O) +P63 O29 O(CCN) +P63 C30 C(CNO)(H)3 +P63 H02 H(C[5a]C[5a]N[5a]) +P63 HN10 H(NC[6a]C[6]) +P63 H12 H(C[6a]C[6a]2) +P63 H13 H(C[6a]C[6a]2) +P63 H14 H(C[6a]C[6a]2) +P63 H15 H(C[6a]C[6a]2) +P63 H16 H(C[6a]C[6a]2) +P63 HN17 H(NC[6a]C[6]) +P63 H19 H(C[6a]C[6a]2) +P63 H21 H(C[6a]C[6a]2) +P63 H22 H(C[6a]C[6a]2) +P63 H23 H(C[6a]C[6a]2) +P63 HN27 H(NC[6a]C) +P63 H301 H(CCHH) +P63 H302 H(CCHH) +P63 H303 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -P63 N01 C02 DOUBLE y 1.315 0.0104 1.315 0.0104 -P63 N01 N05 SINGLE y 1.366 0.0181 1.366 0.0181 -P63 C02 C03 SINGLE y 1.371 0.0200 1.371 0.0200 -P63 C03 C25 SINGLE n 1.420 0.0100 1.420 0.0100 -P63 C03 C04 DOUBLE y 1.399 0.0200 1.399 0.0200 -P63 C04 N06 SINGLE y 1.345 0.0116 1.345 0.0116 -P63 C04 N05 SINGLE y 1.372 0.0113 1.372 0.0113 -P63 N05 C09 SINGLE y 1.379 0.0122 1.379 0.0122 -P63 N06 C07 DOUBLE y 1.352 0.0140 1.352 0.0140 -P63 C07 N17 SINGLE n 1.378 0.0190 1.378 0.0190 -P63 C07 N08 SINGLE y 1.353 0.0127 1.353 0.0127 -P63 N08 C09 DOUBLE y 1.337 0.0161 1.337 0.0161 -P63 C09 N10 SINGLE n 1.349 0.0100 1.349 0.0100 -P63 N10 C11 SINGLE n 1.420 0.0100 1.420 0.0100 -P63 C11 C16 SINGLE y 1.383 0.0100 1.383 0.0100 -P63 C11 C12 DOUBLE y 1.383 0.0100 1.383 0.0100 -P63 C12 C13 SINGLE y 1.385 0.0100 1.385 0.0100 -P63 C13 C14 DOUBLE y 1.376 0.0124 1.376 0.0124 -P63 C14 C15 SINGLE y 1.376 0.0112 1.376 0.0112 -P63 C15 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 -P63 N17 C18 SINGLE n 1.424 0.0108 1.424 0.0108 -P63 C18 C19 DOUBLE y 1.391 0.0100 1.391 0.0100 -P63 C18 C23 SINGLE y 1.384 0.0100 1.384 0.0100 -P63 C19 C20 SINGLE y 1.391 0.0100 1.391 0.0100 -P63 C20 N27 SINGLE n 1.414 0.0100 1.414 0.0100 -P63 C20 C21 DOUBLE y 1.394 0.0100 1.394 0.0100 -P63 C21 C22 SINGLE y 1.383 0.0100 1.383 0.0100 -P63 C22 C23 DOUBLE y 1.383 0.0100 1.383 0.0100 -P63 C25 N26 TRIPLE n 1.149 0.0200 1.149 0.0200 -P63 N27 C28 SINGLE n 1.353 0.0110 1.353 0.0110 -P63 C28 O29 DOUBLE n 1.226 0.0169 1.226 0.0169 -P63 C28 C30 SINGLE n 1.501 0.0141 1.501 0.0141 -P63 C02 H02 SINGLE n 1.082 0.0130 0.943 0.0179 -P63 N10 HN10 SINGLE n 1.016 0.0100 0.879 0.0200 -P63 C12 H12 SINGLE n 1.082 0.0130 0.943 0.0178 -P63 C13 H13 SINGLE n 1.082 0.0130 0.943 0.0172 -P63 C14 H14 SINGLE n 1.082 0.0130 0.944 0.0161 -P63 C15 H15 SINGLE n 1.082 0.0130 0.943 0.0172 -P63 C16 H16 SINGLE n 1.082 0.0130 0.943 0.0178 -P63 N17 HN17 SINGLE n 1.016 0.0100 0.870 0.0200 -P63 C19 H19 SINGLE n 1.082 0.0130 0.946 0.0200 -P63 C21 H21 SINGLE n 1.082 0.0130 0.943 0.0178 -P63 C22 H22 SINGLE n 1.082 0.0130 0.947 0.0200 -P63 C23 H23 SINGLE n 1.082 0.0130 0.943 0.0178 -P63 N27 HN27 SINGLE n 1.016 0.0100 0.874 0.0200 -P63 C30 H301 SINGLE n 1.089 0.0100 0.971 0.0140 -P63 C30 H302 SINGLE n 1.089 0.0100 0.971 0.0140 -P63 C30 H303 SINGLE n 1.089 0.0100 0.971 0.0140 +P63 N01 C02 DOUBLE y 1.336 0.0200 1.336 0.0200 +P63 N01 N05 SINGLE y 1.380 0.0124 1.380 0.0124 +P63 C02 C03 SINGLE y 1.361 0.0187 1.361 0.0187 +P63 C03 C25 SINGLE n 1.421 0.0100 1.421 0.0100 +P63 C03 C04 DOUBLE y 1.403 0.0200 1.403 0.0200 +P63 C04 N06 SINGLE n 1.350 0.0100 1.350 0.0100 +P63 C04 N05 SINGLE y 1.361 0.0194 1.361 0.0194 +P63 N05 C09 SINGLE n 1.395 0.0136 1.395 0.0136 +P63 N06 C07 DOUBLE n 1.335 0.0196 1.335 0.0196 +P63 C07 N17 SINGLE n 1.370 0.0124 1.370 0.0124 +P63 C07 N08 SINGLE n 1.351 0.0182 1.351 0.0182 +P63 N08 C09 DOUBLE n 1.334 0.0128 1.334 0.0128 +P63 C09 N10 SINGLE n 1.348 0.0182 1.348 0.0182 +P63 N10 C11 SINGLE n 1.419 0.0129 1.419 0.0129 +P63 C11 C16 SINGLE y 1.386 0.0148 1.386 0.0148 +P63 C11 C12 DOUBLE y 1.386 0.0148 1.386 0.0148 +P63 C12 C13 SINGLE y 1.385 0.0100 1.385 0.0100 +P63 C13 C14 DOUBLE y 1.376 0.0151 1.376 0.0151 +P63 C14 C15 SINGLE y 1.376 0.0128 1.376 0.0128 +P63 C15 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 +P63 N17 C18 SINGLE n 1.413 0.0129 1.413 0.0129 +P63 C18 C19 DOUBLE y 1.386 0.0100 1.386 0.0100 +P63 C18 C23 SINGLE y 1.383 0.0100 1.383 0.0100 +P63 C19 C20 SINGLE y 1.390 0.0100 1.390 0.0100 +P63 C20 N27 SINGLE n 1.414 0.0100 1.414 0.0100 +P63 C20 C21 DOUBLE y 1.394 0.0100 1.394 0.0100 +P63 C21 C22 SINGLE y 1.382 0.0104 1.382 0.0104 +P63 C22 C23 DOUBLE y 1.382 0.0104 1.382 0.0104 +P63 C25 N26 TRIPLE n 1.143 0.0100 1.143 0.0100 +P63 N27 C28 SINGLE n 1.353 0.0115 1.353 0.0115 +P63 C28 O29 DOUBLE n 1.226 0.0167 1.226 0.0167 +P63 C28 C30 SINGLE n 1.500 0.0160 1.500 0.0160 +P63 C02 H02 SINGLE n 1.085 0.0150 0.946 0.0200 +P63 N10 HN10 SINGLE n 1.013 0.0120 0.873 0.0200 +P63 C12 H12 SINGLE n 1.085 0.0150 0.942 0.0189 +P63 C13 H13 SINGLE n 1.085 0.0150 0.943 0.0182 +P63 C14 H14 SINGLE n 1.085 0.0150 0.944 0.0170 +P63 C15 H15 SINGLE n 1.085 0.0150 0.943 0.0182 +P63 C16 H16 SINGLE n 1.085 0.0150 0.942 0.0189 +P63 N17 HN17 SINGLE n 1.013 0.0120 0.886 0.0200 +P63 C19 H19 SINGLE n 1.085 0.0150 0.944 0.0200 +P63 C21 H21 SINGLE n 1.085 0.0150 0.942 0.0189 +P63 C22 H22 SINGLE n 1.085 0.0150 0.945 0.0200 +P63 C23 H23 SINGLE n 1.085 0.0150 0.942 0.0189 +P63 N27 HN27 SINGLE n 1.013 0.0120 0.879 0.0200 +P63 C30 H301 SINGLE n 1.092 0.0100 0.969 0.0173 +P63 C30 H302 SINGLE n 1.092 0.0100 0.969 0.0173 +P63 C30 H303 SINGLE n 1.092 0.0100 0.969 0.0173 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -131,82 +182,83 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -P63 C02 N01 N05 104.585 1.50 -P63 N01 C02 C03 110.501 1.50 -P63 N01 C02 H02 123.743 1.55 -P63 C03 C02 H02 125.756 2.15 -P63 C02 C03 C25 127.628 1.90 -P63 C02 C03 C04 105.990 1.50 -P63 C25 C03 C04 126.382 2.25 -P63 C03 C04 N06 127.237 1.50 -P63 C03 C04 N05 109.176 1.50 -P63 N06 C04 N05 123.587 1.50 -P63 N01 N05 C04 111.210 1.50 -P63 N01 N05 C09 109.471 3.00 -P63 C04 N05 C09 109.471 3.00 -P63 C04 N06 C07 112.140 1.50 -P63 N06 C07 N17 117.661 1.93 -P63 N06 C07 N08 124.679 1.66 -P63 N17 C07 N08 117.661 1.93 -P63 C07 N08 C09 115.679 1.50 -P63 N05 C09 N08 120.361 3.00 -P63 N05 C09 N10 120.361 3.00 -P63 N08 C09 N10 119.279 3.00 -P63 C09 N10 C11 127.312 3.00 -P63 C09 N10 HN10 116.557 2.90 -P63 C11 N10 HN10 116.131 2.79 -P63 N10 C11 C16 120.344 2.62 -P63 N10 C11 C12 120.344 2.62 -P63 C16 C11 C12 119.312 1.50 -P63 C11 C12 C13 119.616 1.50 -P63 C11 C12 H12 120.086 1.50 -P63 C13 C12 H12 120.298 1.50 -P63 C12 C13 C14 120.688 1.50 -P63 C12 C13 H13 119.515 1.50 -P63 C14 C13 H13 119.797 1.50 -P63 C13 C14 C15 120.080 1.50 -P63 C13 C14 H14 119.960 1.50 -P63 C15 C14 H14 119.960 1.50 -P63 C14 C15 C16 120.688 1.50 -P63 C14 C15 H15 119.797 1.50 -P63 C16 C15 H15 119.515 1.50 -P63 C11 C16 C15 119.616 1.50 -P63 C11 C16 H16 120.086 1.50 -P63 C15 C16 H16 120.298 1.50 -P63 C07 N17 C18 125.874 3.00 -P63 C07 N17 HN17 117.633 1.90 -P63 C18 N17 HN17 116.493 1.50 -P63 N17 C18 C19 119.447 2.64 -P63 N17 C18 C23 119.511 3.00 -P63 C19 C18 C23 121.042 1.50 -P63 C18 C19 C20 118.788 1.76 -P63 C18 C19 H19 120.588 1.50 -P63 C20 C19 H19 120.624 1.50 -P63 C19 C20 N27 120.600 3.00 -P63 C19 C20 C21 119.817 1.50 -P63 N27 C20 C21 119.583 3.00 -P63 C20 C21 C22 119.870 1.50 -P63 C20 C21 H21 119.999 1.50 -P63 C22 C21 H21 120.131 1.50 -P63 C21 C22 C23 120.997 1.50 -P63 C21 C22 H22 119.502 1.50 -P63 C23 C22 H22 119.502 1.50 -P63 C18 C23 C22 119.486 1.50 -P63 C18 C23 H23 120.151 1.50 -P63 C22 C23 H23 120.363 1.50 -P63 C03 C25 N26 178.257 1.50 -P63 C20 N27 C28 127.894 1.50 -P63 C20 N27 HN27 115.674 1.69 -P63 C28 N27 HN27 116.432 1.78 -P63 N27 C28 O29 123.122 1.50 -P63 N27 C28 C30 115.097 1.50 -P63 O29 C28 C30 121.781 1.50 -P63 C28 C30 H301 109.546 1.50 -P63 C28 C30 H302 109.546 1.50 -P63 C28 C30 H303 109.546 1.50 -P63 H301 C30 H302 109.365 1.50 -P63 H301 C30 H303 109.365 1.50 -P63 H302 C30 H303 109.365 1.50 +P63 C02 N01 N05 106.359 3.00 +P63 N01 C02 C03 109.593 3.00 +P63 N01 C02 H02 124.881 1.50 +P63 C03 C02 H02 125.526 3.00 +P63 C02 C03 C25 127.013 3.00 +P63 C02 C03 C04 107.494 3.00 +P63 C25 C03 C04 125.493 3.00 +P63 C03 C04 N06 131.284 3.00 +P63 C03 C04 N05 107.633 1.50 +P63 N06 C04 N05 121.083 3.00 +P63 N01 N05 C04 108.921 2.28 +P63 N01 N05 C09 130.427 3.00 +P63 C04 N05 C09 120.652 3.00 +P63 C04 N06 C07 115.745 1.50 +P63 N06 C07 N17 118.046 3.00 +P63 N06 C07 N08 124.822 3.00 +P63 N17 C07 N08 117.133 3.00 +P63 C07 N08 C09 117.861 1.77 +P63 N05 C09 N08 119.838 3.00 +P63 N05 C09 N10 118.814 3.00 +P63 N08 C09 N10 121.348 3.00 +P63 C09 N10 C11 127.445 3.00 +P63 C09 N10 HN10 116.689 3.00 +P63 C11 N10 HN10 115.867 3.00 +P63 N10 C11 C16 120.391 3.00 +P63 N10 C11 C12 120.391 3.00 +P63 C16 C11 C12 119.218 1.50 +P63 C11 C12 C13 119.692 1.50 +P63 C11 C12 H12 120.047 1.50 +P63 C13 C12 H12 120.262 1.50 +P63 C12 C13 C14 120.667 1.50 +P63 C12 C13 H13 119.515 1.50 +P63 C14 C13 H13 119.818 1.50 +P63 C13 C14 C15 120.065 1.50 +P63 C13 C14 H14 119.968 1.50 +P63 C15 C14 H14 119.968 1.50 +P63 C14 C15 C16 120.667 1.50 +P63 C14 C15 H15 119.818 1.50 +P63 C16 C15 H15 119.515 1.50 +P63 C11 C16 C15 119.692 1.50 +P63 C11 C16 H16 120.047 1.50 +P63 C15 C16 H16 120.262 1.50 +P63 C07 N17 C18 129.768 1.50 +P63 C07 N17 HN17 113.873 3.00 +P63 C18 N17 HN17 116.359 3.00 +P63 N17 C18 C19 119.501 3.00 +P63 N17 C18 C23 119.490 3.00 +P63 C19 C18 C23 121.008 1.50 +P63 C18 C19 C20 118.760 3.00 +P63 C18 C19 H19 120.680 1.50 +P63 C20 C19 H19 120.560 1.50 +P63 C19 C20 N27 120.546 3.00 +P63 C19 C20 C21 119.860 1.50 +P63 N27 C20 C21 119.594 3.00 +P63 C20 C21 C22 119.851 1.50 +P63 C20 C21 H21 119.982 1.50 +P63 C22 C21 H21 120.167 1.50 +P63 C21 C22 C23 120.954 1.50 +P63 C21 C22 H22 119.523 1.50 +P63 C23 C22 H22 119.523 1.50 +P63 C18 C23 C22 119.567 1.50 +P63 C18 C23 H23 120.109 1.50 +P63 C22 C23 H23 120.324 1.50 +P63 C03 C25 N26 180.000 3.00 +P63 C20 N27 C28 127.846 1.81 +P63 C20 N27 HN27 115.696 3.00 +P63 C28 N27 HN27 116.458 3.00 +P63 N27 C28 O29 123.036 1.50 +P63 N27 C28 C30 115.125 1.50 +P63 O29 C28 C30 121.839 1.50 +P63 C28 C30 H301 109.598 1.50 +P63 C28 C30 H302 109.598 1.50 +P63 C28 C30 H303 109.598 1.50 +P63 H301 C30 H302 109.363 2.66 +P63 H301 C30 H303 109.363 2.66 +P63 H302 C30 H303 109.363 2.66 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -217,113 +269,148 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -P63 const_sp2_sp2_1 C03 C02 N01 N05 0.000 5.0 2 -P63 const_55 C02 N01 N05 C04 0.000 10.0 2 -P63 const_59 N10 C11 C12 C13 180.000 10.0 2 -P63 const_17 N10 C11 C16 C15 180.000 10.0 2 -P63 const_31 C11 C12 C13 C14 0.000 10.0 2 -P63 const_27 C12 C13 C14 C15 0.000 10.0 2 -P63 const_23 C13 C14 C15 C16 0.000 10.0 2 -P63 const_19 C14 C15 C16 C11 0.000 10.0 2 -P63 sp2_sp2_25 C19 C18 N17 C07 180.000 5.0 2 -P63 const_37 N17 C18 C19 C20 180.000 10.0 2 -P63 const_63 N17 C18 C23 C22 180.000 10.0 2 -P63 const_40 C18 C19 C20 N27 180.000 10.0 2 -P63 const_45 N27 C20 C21 C22 180.000 10.0 2 -P63 sp2_sp2_29 C19 C20 N27 C28 180.000 5.0 2 -P63 const_sp2_sp2_4 N01 C02 C03 C25 180.000 5.0 2 -P63 const_47 C20 C21 C22 C23 0.000 10.0 2 -P63 const_51 C21 C22 C23 C18 0.000 10.0 2 -P63 sp2_sp2_35 O29 C28 N27 C20 0.000 5.0 2 -P63 sp2_sp3_1 N27 C28 C30 H301 0.000 10.0 6 -P63 other_tor_1 N26 C25 C03 C02 90.000 10.0 1 -P63 const_10 C25 C03 C04 N06 0.000 10.0 2 -P63 const_11 C03 C04 N05 N01 0.000 10.0 2 -P63 sp2_sp2_2 C03 C04 N06 C07 180.000 5.0 2 -P63 sp2_sp2_12 N10 C09 N05 N01 0.000 5.0 2 -P63 sp2_sp2_4 N17 C07 N06 C04 180.000 5.0 2 -P63 sp2_sp2_13 N06 C07 N17 C18 180.000 5.0 2 -P63 sp2_sp2_6 N17 C07 N08 C09 180.000 5.0 2 -P63 sp2_sp2_8 N10 C09 N08 C07 180.000 5.0 2 -P63 sp2_sp2_17 N05 C09 N10 C11 180.000 5.0 2 -P63 sp2_sp2_21 C16 C11 N10 C09 180.000 5.0 2 +P63 const_0 C03 C02 N01 N05 0.000 0.0 1 +P63 const_1 C02 N01 N05 C04 0.000 0.0 1 +P63 const_2 N10 C11 C12 C13 180.000 0.0 1 +P63 const_3 N10 C11 C16 C15 180.000 0.0 1 +P63 const_4 C11 C12 C13 C14 0.000 0.0 1 +P63 const_5 C12 C13 C14 C15 0.000 0.0 1 +P63 const_6 C13 C14 C15 C16 0.000 0.0 1 +P63 const_7 C14 C15 C16 C11 0.000 0.0 1 +P63 sp2_sp2_1 C19 C18 N17 C07 180.000 5.0 2 +P63 const_8 N17 C18 C19 C20 180.000 0.0 1 +P63 const_9 N17 C18 C23 C22 180.000 0.0 1 +P63 const_10 C18 C19 C20 N27 180.000 0.0 1 +P63 const_11 N27 C20 C21 C22 180.000 0.0 1 +P63 sp2_sp2_2 C19 C20 N27 C28 180.000 5.0 2 +P63 const_12 N01 C02 C03 C25 180.000 0.0 1 +P63 const_13 C20 C21 C22 C23 0.000 0.0 1 +P63 const_14 C21 C22 C23 C18 0.000 0.0 1 +P63 sp2_sp2_3 O29 C28 N27 C20 0.000 5.0 2 +P63 sp2_sp3_1 N27 C28 C30 H301 0.000 20.0 6 +P63 const_15 C25 C03 C04 N06 0.000 0.0 1 +P63 const_16 C03 C04 N05 N01 0.000 0.0 1 +P63 sp2_sp2_4 C03 C04 N06 C07 180.000 5.0 1 +P63 sp2_sp2_5 N10 C09 N05 N01 0.000 5.0 1 +P63 sp2_sp2_6 N17 C07 N06 C04 180.000 5.0 1 +P63 sp2_sp2_7 N06 C07 N17 C18 180.000 5.0 2 +P63 sp2_sp2_8 N17 C07 N08 C09 180.000 5.0 1 +P63 sp2_sp2_9 N10 C09 N08 C07 180.000 5.0 1 +P63 sp2_sp2_10 N05 C09 N10 C11 180.000 5.0 2 +P63 sp2_sp2_11 C16 C11 N10 C09 180.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -P63 plan-1 C02 0.020 -P63 plan-1 C03 0.020 -P63 plan-1 C04 0.020 -P63 plan-1 C07 0.020 -P63 plan-1 C09 0.020 -P63 plan-1 C25 0.020 -P63 plan-1 H02 0.020 -P63 plan-1 N01 0.020 -P63 plan-1 N05 0.020 -P63 plan-1 N06 0.020 -P63 plan-1 N08 0.020 -P63 plan-1 N10 0.020 -P63 plan-1 N17 0.020 -P63 plan-2 C11 0.020 -P63 plan-2 C12 0.020 -P63 plan-2 C13 0.020 -P63 plan-2 C14 0.020 -P63 plan-2 C15 0.020 -P63 plan-2 C16 0.020 -P63 plan-2 H12 0.020 -P63 plan-2 H13 0.020 -P63 plan-2 H14 0.020 -P63 plan-2 H15 0.020 -P63 plan-2 H16 0.020 -P63 plan-2 N10 0.020 -P63 plan-3 C18 0.020 -P63 plan-3 C19 0.020 -P63 plan-3 C20 0.020 -P63 plan-3 C21 0.020 -P63 plan-3 C22 0.020 -P63 plan-3 C23 0.020 -P63 plan-3 H19 0.020 -P63 plan-3 H21 0.020 -P63 plan-3 H22 0.020 -P63 plan-3 H23 0.020 -P63 plan-3 N17 0.020 -P63 plan-3 N27 0.020 -P63 plan-4 C09 0.020 -P63 plan-4 C11 0.020 -P63 plan-4 HN10 0.020 -P63 plan-4 N10 0.020 -P63 plan-5 C07 0.020 -P63 plan-5 C18 0.020 -P63 plan-5 HN17 0.020 -P63 plan-5 N17 0.020 -P63 plan-6 C20 0.020 -P63 plan-6 C28 0.020 -P63 plan-6 HN27 0.020 -P63 plan-6 N27 0.020 -P63 plan-7 C28 0.020 -P63 plan-7 C30 0.020 -P63 plan-7 N27 0.020 -P63 plan-7 O29 0.020 +P63 plan-1 C02 0.020 +P63 plan-1 C03 0.020 +P63 plan-1 C04 0.020 +P63 plan-1 C09 0.020 +P63 plan-1 C25 0.020 +P63 plan-1 H02 0.020 +P63 plan-1 N01 0.020 +P63 plan-1 N05 0.020 +P63 plan-1 N06 0.020 +P63 plan-2 C11 0.020 +P63 plan-2 C12 0.020 +P63 plan-2 C13 0.020 +P63 plan-2 C14 0.020 +P63 plan-2 C15 0.020 +P63 plan-2 C16 0.020 +P63 plan-2 H12 0.020 +P63 plan-2 H13 0.020 +P63 plan-2 H14 0.020 +P63 plan-2 H15 0.020 +P63 plan-2 H16 0.020 +P63 plan-2 N10 0.020 +P63 plan-3 C18 0.020 +P63 plan-3 C19 0.020 +P63 plan-3 C20 0.020 +P63 plan-3 C21 0.020 +P63 plan-3 C22 0.020 +P63 plan-3 C23 0.020 +P63 plan-3 H19 0.020 +P63 plan-3 H21 0.020 +P63 plan-3 H22 0.020 +P63 plan-3 H23 0.020 +P63 plan-3 N17 0.020 +P63 plan-3 N27 0.020 +P63 plan-4 C07 0.020 +P63 plan-4 N06 0.020 +P63 plan-4 N08 0.020 +P63 plan-4 N17 0.020 +P63 plan-5 C09 0.020 +P63 plan-5 N05 0.020 +P63 plan-5 N08 0.020 +P63 plan-5 N10 0.020 +P63 plan-6 C09 0.020 +P63 plan-6 C11 0.020 +P63 plan-6 HN10 0.020 +P63 plan-6 N10 0.020 +P63 plan-7 C07 0.020 +P63 plan-7 C18 0.020 +P63 plan-7 HN17 0.020 +P63 plan-7 N17 0.020 +P63 plan-8 C20 0.020 +P63 plan-8 C28 0.020 +P63 plan-8 HN27 0.020 +P63 plan-8 N27 0.020 +P63 plan-9 C28 0.020 +P63 plan-9 C30 0.020 +P63 plan-9 N27 0.020 +P63 plan-9 O29 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +P63 ring-1 N01 YES +P63 ring-1 C02 YES +P63 ring-1 C03 YES +P63 ring-1 C04 YES +P63 ring-1 N05 YES +P63 ring-2 C11 YES +P63 ring-2 C12 YES +P63 ring-2 C13 YES +P63 ring-2 C14 YES +P63 ring-2 C15 YES +P63 ring-2 C16 YES +P63 ring-3 C18 YES +P63 ring-3 C19 YES +P63 ring-3 C20 YES +P63 ring-3 C21 YES +P63 ring-3 C22 YES +P63 ring-3 C23 YES +P63 ring-4 C04 NO +P63 ring-4 N05 NO +P63 ring-4 N06 NO +P63 ring-4 C07 NO +P63 ring-4 N08 NO +P63 ring-4 C09 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -P63 SMILES ACDLabs 10.04 O=C(Nc1cc(ccc1)Nc3nc2c(C#N)cnn2c(n3)Nc4ccccc4)C -P63 SMILES_CANONICAL CACTVS 3.341 CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)n4ncc(C#N)c4n2)c1 -P63 SMILES CACTVS 3.341 CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)n4ncc(C#N)c4n2)c1 -P63 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)Nc1cccc(c1)Nc2nc3c(cnn3c(n2)Nc4ccccc4)C#N -P63 SMILES "OpenEye OEToolkits" 1.5.0 CC(=O)Nc1cccc(c1)Nc2nc3c(cnn3c(n2)Nc4ccccc4)C#N -P63 InChI InChI 1.03 InChI=1S/C20H16N8O/c1-13(29)23-16-8-5-9-17(10-16)24-19-26-18-14(11-21)12-22-28(18)20(27-19)25-15-6-3-2-4-7-15/h2-10,12H,1H3,(H,23,29)(H2,24,25,26,27) -P63 InChIKey InChI 1.03 QVKXQLGRDOMAGC-UHFFFAOYSA-N +P63 SMILES ACDLabs 10.04 "O=C(Nc1cc(ccc1)Nc3nc2c(C#N)cnn2c(n3)Nc4ccccc4)C" +P63 SMILES_CANONICAL CACTVS 3.341 "CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)n4ncc(C#N)c4n2)c1" +P63 SMILES CACTVS 3.341 "CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)n4ncc(C#N)c4n2)c1" +P63 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)Nc1cccc(c1)Nc2nc3c(cnn3c(n2)Nc4ccccc4)C#N" +P63 SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)Nc1cccc(c1)Nc2nc3c(cnn3c(n2)Nc4ccccc4)C#N" +P63 InChI InChI 1.03 "InChI=1S/C20H16N8O/c1-13(29)23-16-8-5-9-17(10-16)24-19-26-18-14(11-21)12-22-28(18)20(27-19)25-15-6-3-2-4-7-15/h2-10,12H,1H3,(H,23,29)(H2,24,25,26,27)" +P63 InChIKey InChI 1.03 QVKXQLGRDOMAGC-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -P63 acedrg 243 "dictionary generator" -P63 acedrg_database 11 "data source" -P63 rdkit 2017.03.2 "Chemoinformatics tool" -P63 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +P63 acedrg 326 "dictionary generator" +P63 acedrg_database 12 "data source" +P63 rdkit 2023.03.3 "Chemoinformatics tool" +P63 servalcat 0.4.120 'optimization tool' diff --git a/p/P6J.cif b/p/P6J.cif index 26c1b43c4..c47f5a47d 100644 --- a/p/P6J.cif +++ b/p/P6J.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,140 +7,201 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -P6J P6J N-{3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl}-5-[(prop-2-yn-1-yl)oxy]pyrazine-2-carboxamide NON-POLYMER 54 33 . -# +P6J P6J "N-{3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl}-5-[(prop-2-yn-1-yl)oxy]pyrazine-2-carboxamide" NON-POLYMER 54 33 . + data_comp_P6J -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -P6J C13 C CH3 0 64.406 49.423 11.648 -P6J O1 O O2 0 64.866 48.078 11.737 -P6J C12 C CH2 0 66.285 47.930 11.767 -P6J C9 C CT 0 66.893 47.790 10.389 -P6J C8 C CH1 0 67.971 48.772 9.943 -P6J C14 C CH2 0 68.303 47.330 10.218 -P6J S1 S S2 0 65.780 47.330 9.102 -P6J C10 C CR6 0 66.160 48.190 7.645 -P6J N2 N NH2 0 65.366 47.978 6.599 -P6J N1 N NRD6 0 67.183 49.049 7.527 -P6J C1 C CT 0 68.228 49.343 8.540 -P6J C11 C CH3 0 68.165 50.863 8.668 -P6J C2 C CR6 0 69.612 48.932 7.985 -P6J C3 C CR16 0 69.732 48.361 6.714 -P6J C7 C CR6 0 70.783 49.131 8.726 -P6J F1 F F 0 70.744 49.679 9.957 -P6J C6 C CR6 0 72.014 48.765 8.219 -P6J F2 F F 0 73.119 48.969 8.968 -P6J C5 C CR16 0 72.134 48.200 6.973 -P6J C4 C CR6 0 70.981 47.997 6.219 -P6J N3 N NH1 0 71.061 47.423 4.932 -P6J C15 C C 0 71.217 46.118 4.604 -P6J O2 O O 0 71.082 45.170 5.373 -P6J C16 C CR6 0 71.582 45.888 3.162 -P6J C19 C CR16 0 72.819 45.351 2.839 -P6J N5 N NRD6 0 73.171 45.140 1.564 -P6J N4 N NRD6 0 70.698 46.215 2.211 -P6J C17 C CR16 0 71.047 46.004 0.936 -P6J C18 C CR6 0 72.290 45.462 0.628 -P6J O3 O O2 0 72.616 45.262 -0.666 -P6J C20 C CH2 0 72.757 43.918 -1.133 -P6J C21 C CSP 0 74.164 43.526 -1.113 -P6J C22 C CSP 0 75.318 43.294 -1.127 -P6J H1 H H 0 63.439 49.428 11.567 -P6J H2 H H 0 64.797 49.852 10.869 -P6J H3 H H 0 64.665 49.908 12.449 -P6J H4 H H 0 66.509 47.133 12.293 -P6J H5 H H 0 66.686 48.703 12.220 -P6J H6 H H 0 68.262 49.372 10.666 -P6J H7 H H 0 68.818 47.133 11.027 -P6J H8 H H 0 68.495 46.752 9.452 -P6J H9 H H 0 65.519 48.391 5.841 -P6J H10 H H 0 64.690 47.425 6.666 -P6J H11 H H 0 68.364 51.268 7.807 -P6J H12 H H 0 68.810 51.171 9.324 -P6J H13 H H 0 67.272 51.127 8.949 -P6J H14 H H 0 68.974 48.216 6.189 -P6J H15 H H 0 72.983 47.955 6.639 -P6J H16 H H 0 70.994 47.983 4.259 -P6J H17 H H 0 73.432 45.127 3.529 -P6J H18 H H 0 70.438 46.227 0.253 -P6J H19 H H 0 72.412 43.855 -2.047 -P6J H20 H H 0 72.236 43.310 -0.569 -P6J H21 H H 0 76.271 43.200 -1.125 +P6J C13 C1 C CH3 0 -7.799 -1.656 2.785 +P6J O1 O1 O O2 0 -6.538 -1.753 2.133 +P6J C12 C2 C CH2 0 -6.106 -0.688 1.284 +P6J C9 C3 C CT 0 -4.728 -0.965 0.742 +P6J C8 C4 C CH1 0 -3.748 0.183 0.564 +P6J C14 C5 C CH2 0 -3.512 -0.851 1.617 +P6J S1 S1 S S2 0 -4.525 -2.482 -0.314 +P6J C10 C6 C CR6 0 -3.151 -2.073 -1.323 +P6J N2 N1 N NH2 0 -2.744 -3.058 -2.115 +P6J N1 N2 N N20 0 -2.489 -0.914 -1.359 +P6J C1 C7 C CT 0 -2.856 0.380 -0.671 +P6J C11 C8 C CH3 0 -3.622 1.052 -1.810 +P6J C2 C9 C CR6 0 -1.612 1.248 -0.348 +P6J C3 C10 C CR16 0 -0.327 0.735 -0.576 +P6J C7 C11 C CR6 0 -1.675 2.547 0.172 +P6J F1 F1 F F 0 -2.851 3.141 0.440 +P6J C6 C12 C CR6 0 -0.542 3.285 0.436 +P6J F2 F2 F F 0 -0.682 4.530 0.939 +P6J C5 C13 C CR16 0 0.704 2.776 0.203 +P6J C4 C14 C CR6 0 0.816 1.502 -0.350 +P6J N3 N3 N NH1 0 2.092 0.916 -0.588 +P6J C15 C15 C C 0 3.272 1.523 -0.896 +P6J O2 O2 O O 0 3.371 2.682 -1.284 +P6J C16 C16 C CR6 0 4.516 0.690 -0.677 +P6J C19 C17 C CR16 0 5.765 1.235 -0.922 +P6J N5 N4 N N20 0 6.887 0.529 -0.736 +P6J N4 N5 N N20 0 4.397 -0.568 -0.239 +P6J C17 C18 C CR16 0 5.516 -1.272 -0.054 +P6J C18 C19 C CR6 0 6.762 -0.713 -0.305 +P6J O3 O3 O O 0 7.855 -1.496 -0.091 +P6J C20 C20 C CH2 0 9.214 -1.067 -0.293 +P6J C21 C21 C CSP 0 9.546 -1.053 -1.714 +P6J C22 C22 C CSP 0 9.814 -1.043 -2.855 +P6J H1 H1 H H 0 -7.944 -2.447 3.323 +P6J H2 H2 H H 0 -8.506 -1.588 2.126 +P6J H3 H3 H H 0 -7.811 -0.876 3.362 +P6J H4 H4 H H 0 -6.733 -0.589 0.533 +P6J H5 H5 H H 0 -6.102 0.156 1.790 +P6J H6 H6 H H 0 -4.055 1.036 0.946 +P6J H7 H7 H H 0 -2.746 -1.447 1.471 +P6J H8 H8 H H 0 -3.652 -0.583 2.552 +P6J H9 H9 H H 0 -3.157 -3.828 -2.114 +P6J H10 H10 H H 0 -2.058 -2.939 -2.644 +P6J H11 H11 H H 0 -3.968 1.910 -1.517 +P6J H12 H12 H H 0 -4.363 0.489 -2.089 +P6J H13 H13 H H 0 -3.026 1.192 -2.563 +P6J H14 H14 H H 0 -0.227 -0.121 -0.939 +P6J H15 H15 H H 0 1.466 3.295 0.385 +P6J H16 H16 H H 0 2.129 0.042 -0.526 +P6J H17 H17 H H 0 5.839 2.121 -1.228 +P6J H18 H18 H H 0 5.450 -2.157 0.252 +P6J H19 H19 H H 0 9.337 -0.171 0.082 +P6J H20 H20 H H 0 9.818 -1.677 0.176 +P6J H21 H21 H H 0 10.032 -1.035 -3.783 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +P6J C13 C(OC)(H)3 +P6J O1 O(CC[3,6]HH)(CH3) +P6J C12 C(C[3,6]C[3,6]C[3]S[6])(OC)(H)2 +P6J C9 C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(S[6]C[6])(CHHO){1|C<3>,1|C<4>,1|N<2>,1|N<3>} +P6J C8 C[3,6](C[3,6]C[3]S[6]C)(C[6]C[6a]N[6]C)(C[3]C[3,6]HH)(H){3|C<3>} +P6J C14 C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]S[6]C)(H)2{1|C<4>,1|N<2>,2|C<3>} +P6J S1 S[6](C[3,6]C[3,6]C[3]C)(C[6]N[6]N){1|C<4>,3|H<1>} +P6J C10 C[6](S[6]C[3,6])(N[6]C[6])(NHH){1|C<3>,4|C<4>} +P6J N2 N(C[6]N[6]S[6])(H)2 +P6J N1 N[6](C[6]C[3,6]C[6a]C)(C[6]S[6]N){1|H<1>,2|C<3>,2|C<4>} +P6J C1 C[6](C[3,6]C[3,6]C[3]H)(C[6a]C[6a]2)(N[6]C[6])(CH3){1|C<4>,1|F<1>,1|N<3>,1|S<2>,2|C<3>,3|H<1>} +P6J C11 C(C[6]C[3,6]C[6a]N[6])(H)3 +P6J C2 C[6a](C[6]C[3,6]N[6]C)(C[6a]C[6a]F)(C[6a]C[6a]H){1|F<1>,1|H<1>,1|N<3>,2|C<3>,2|C<4>} +P6J C3 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>,1|N<2>,2|C<4>} +P6J C7 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]F)(F){1|C<3>,1|N<2>,2|C<4>,2|H<1>} +P6J F1 F(C[6a]C[6a]2) +P6J C6 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(F){1|C<3>,1|C<4>,1|N<3>} +P6J F2 F(C[6a]C[6a]2) +P6J C5 C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +P6J C4 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|C<4>,1|F<1>} +P6J N3 N(C[6a]C[6a]2)(CC[6a]O)(H) +P6J C15 C(C[6a]C[6a]N[6a])(NC[6a]H)(O) +P6J O2 O(CC[6a]N) +P6J C16 C[6a](C[6a]N[6a]H)(N[6a]C[6a])(CNO){1|C<3>,1|H<1>} +P6J C19 C[6a](C[6a]N[6a]C)(N[6a]C[6a])(H){1|C<3>,1|O<2>} +P6J N5 N[6a](C[6a]C[6a]H)(C[6a]C[6a]O){1|C<3>,1|H<1>,1|N<2>} +P6J N4 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|H<1>,1|N<2>,1|O<2>} +P6J C17 C[6a](C[6a]N[6a]O)(N[6a]C[6a])(H){2|C<3>} +P6J C18 C[6a](C[6a]N[6a]H)(N[6a]C[6a])(OC){1|C<3>,1|H<1>} +P6J O3 O(C[6a]C[6a]N[6a])(CCHH) +P6J C20 C(OC[6a])(CC)(H)2 +P6J C21 C(CHHO)(CH) +P6J C22 C(CC)(H) +P6J H1 H(CHHO) +P6J H2 H(CHHO) +P6J H3 H(CHHO) +P6J H4 H(CC[3,6]HO) +P6J H5 H(CC[3,6]HO) +P6J H6 H(C[3,6]C[3,6]C[3]C[6]) +P6J H7 H(C[3]C[3,6]2H) +P6J H8 H(C[3]C[3,6]2H) +P6J H9 H(NC[6]H) +P6J H10 H(NC[6]H) +P6J H11 H(CC[6]HH) +P6J H12 H(CC[6]HH) +P6J H13 H(CC[6]HH) +P6J H14 H(C[6a]C[6a]2) +P6J H15 H(C[6a]C[6a]2) +P6J H16 H(NC[6a]C) +P6J H17 H(C[6a]C[6a]N[6a]) +P6J H18 H(C[6a]C[6a]N[6a]) +P6J H19 H(CCHO) +P6J H20 H(CCHO) +P6J H21 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -P6J C21 C22 TRIPLE n 1.171 0.0134 1.171 0.0134 -P6J C20 C21 SINGLE n 1.460 0.0100 1.460 0.0100 -P6J O3 C20 SINGLE n 1.428 0.0100 1.428 0.0100 -P6J C18 O3 SINGLE n 1.347 0.0133 1.347 0.0133 -P6J C17 C18 DOUBLE y 1.386 0.0100 1.386 0.0100 -P6J N5 C18 SINGLE y 1.318 0.0120 1.318 0.0120 -P6J N4 C17 SINGLE y 1.335 0.0100 1.335 0.0100 -P6J C19 N5 DOUBLE y 1.335 0.0102 1.335 0.0102 -P6J C16 N4 DOUBLE y 1.336 0.0100 1.336 0.0100 -P6J C16 C19 SINGLE y 1.383 0.0100 1.383 0.0100 -P6J C15 C16 SINGLE n 1.504 0.0106 1.504 0.0106 -P6J C15 O2 DOUBLE n 1.228 0.0106 1.228 0.0106 -P6J N3 C15 SINGLE n 1.352 0.0123 1.352 0.0123 -P6J C4 N3 SINGLE n 1.411 0.0105 1.411 0.0105 -P6J C10 N2 SINGLE n 1.323 0.0200 1.323 0.0200 -P6J C3 C4 DOUBLE y 1.388 0.0100 1.388 0.0100 -P6J C5 C4 SINGLE y 1.391 0.0100 1.391 0.0100 -P6J C2 C3 SINGLE y 1.388 0.0100 1.388 0.0100 -P6J C10 N1 DOUBLE n 1.340 0.0200 1.340 0.0200 -P6J S1 C10 SINGLE n 1.753 0.0200 1.753 0.0200 -P6J C6 C5 DOUBLE y 1.372 0.0100 1.372 0.0100 -P6J N1 C1 SINGLE n 1.466 0.0158 1.466 0.0158 -P6J C9 S1 SINGLE n 1.762 0.0200 1.762 0.0200 -P6J C1 C2 SINGLE n 1.533 0.0100 1.533 0.0100 -P6J C2 C7 DOUBLE y 1.388 0.0100 1.388 0.0100 -P6J C7 C6 SINGLE y 1.376 0.0107 1.376 0.0107 -P6J C6 F2 SINGLE n 1.350 0.0100 1.350 0.0100 -P6J C1 C11 SINGLE n 1.523 0.0105 1.523 0.0105 -P6J C8 C1 SINGLE n 1.515 0.0124 1.515 0.0124 -P6J C7 F1 SINGLE n 1.348 0.0100 1.348 0.0100 -P6J C9 C8 SINGLE n 1.505 0.0188 1.505 0.0188 -P6J C9 C14 SINGLE n 1.497 0.0188 1.497 0.0188 -P6J C12 C9 SINGLE n 1.504 0.0119 1.504 0.0119 -P6J C8 C14 SINGLE n 1.495 0.0148 1.495 0.0148 -P6J C13 O1 SINGLE n 1.417 0.0200 1.417 0.0200 -P6J O1 C12 SINGLE n 1.422 0.0123 1.422 0.0123 -P6J C13 H1 SINGLE n 1.089 0.0100 0.971 0.0146 -P6J C13 H2 SINGLE n 1.089 0.0100 0.971 0.0146 -P6J C13 H3 SINGLE n 1.089 0.0100 0.971 0.0146 -P6J C12 H4 SINGLE n 1.089 0.0100 0.981 0.0167 -P6J C12 H5 SINGLE n 1.089 0.0100 0.981 0.0167 -P6J C8 H6 SINGLE n 1.089 0.0100 0.984 0.0174 -P6J C14 H7 SINGLE n 1.089 0.0100 0.979 0.0179 -P6J C14 H8 SINGLE n 1.089 0.0100 0.979 0.0179 -P6J N2 H9 SINGLE n 1.016 0.0100 0.875 0.0200 -P6J N2 H10 SINGLE n 1.016 0.0100 0.875 0.0200 -P6J C11 H11 SINGLE n 1.089 0.0100 0.972 0.0163 -P6J C11 H12 SINGLE n 1.089 0.0100 0.972 0.0163 -P6J C11 H13 SINGLE n 1.089 0.0100 0.972 0.0163 -P6J C3 H14 SINGLE n 1.082 0.0130 0.934 0.0100 -P6J C5 H15 SINGLE n 1.082 0.0130 0.945 0.0100 -P6J N3 H16 SINGLE n 1.016 0.0100 0.876 0.0200 -P6J C19 H17 SINGLE n 1.082 0.0130 0.950 0.0100 -P6J C17 H18 SINGLE n 1.082 0.0130 0.942 0.0100 -P6J C20 H19 SINGLE n 1.089 0.0100 0.979 0.0110 -P6J C20 H20 SINGLE n 1.089 0.0100 0.979 0.0110 -P6J C22 H21 SINGLE n 1.048 0.0100 0.950 0.0200 +P6J C21 C22 TRIPLE n 1.172 0.0135 1.172 0.0135 +P6J C20 C21 SINGLE n 1.459 0.0100 1.459 0.0100 +P6J O3 C20 SINGLE n 1.432 0.0132 1.432 0.0132 +P6J C18 O3 SINGLE n 1.349 0.0145 1.349 0.0145 +P6J C17 C18 DOUBLE y 1.387 0.0100 1.387 0.0100 +P6J N5 C18 SINGLE y 1.318 0.0106 1.318 0.0106 +P6J N4 C17 SINGLE y 1.333 0.0100 1.333 0.0100 +P6J C19 N5 DOUBLE y 1.341 0.0133 1.341 0.0133 +P6J C16 N4 DOUBLE y 1.337 0.0100 1.337 0.0100 +P6J C16 C19 SINGLE y 1.383 0.0100 1.383 0.0100 +P6J C15 C16 SINGLE n 1.503 0.0114 1.503 0.0114 +P6J C15 O2 DOUBLE n 1.224 0.0100 1.224 0.0100 +P6J N3 C15 SINGLE n 1.350 0.0115 1.350 0.0115 +P6J C4 N3 SINGLE n 1.415 0.0100 1.415 0.0100 +P6J C10 N2 SINGLE n 1.322 0.0152 1.322 0.0152 +P6J C3 C4 DOUBLE y 1.390 0.0100 1.390 0.0100 +P6J C5 C4 SINGLE y 1.392 0.0100 1.392 0.0100 +P6J C2 C3 SINGLE y 1.391 0.0100 1.391 0.0100 +P6J C10 N1 DOUBLE n 1.322 0.0200 1.322 0.0200 +P6J S1 C10 SINGLE n 1.753 0.0182 1.753 0.0182 +P6J C6 C5 DOUBLE y 1.374 0.0114 1.374 0.0114 +P6J N1 C1 SINGLE n 1.483 0.0162 1.483 0.0162 +P6J C9 S1 SINGLE n 1.857 0.0100 1.857 0.0100 +P6J C1 C2 SINGLE n 1.532 0.0100 1.532 0.0100 +P6J C2 C7 DOUBLE y 1.389 0.0100 1.389 0.0100 +P6J C7 C6 SINGLE y 1.381 0.0100 1.381 0.0100 +P6J C6 F2 SINGLE n 1.350 0.0100 1.350 0.0100 +P6J C1 C11 SINGLE n 1.520 0.0100 1.520 0.0100 +P6J C8 C1 SINGLE n 1.515 0.0117 1.515 0.0117 +P6J C7 F1 SINGLE n 1.344 0.0100 1.344 0.0100 +P6J C9 C8 SINGLE n 1.506 0.0200 1.506 0.0200 +P6J C9 C14 SINGLE n 1.490 0.0165 1.490 0.0165 +P6J C12 C9 SINGLE n 1.502 0.0105 1.502 0.0105 +P6J C8 C14 SINGLE n 1.489 0.0100 1.489 0.0100 +P6J C13 O1 SINGLE n 1.413 0.0146 1.413 0.0146 +P6J O1 C12 SINGLE n 1.412 0.0200 1.412 0.0200 +P6J C13 H1 SINGLE n 1.092 0.0100 0.968 0.0164 +P6J C13 H2 SINGLE n 1.092 0.0100 0.968 0.0164 +P6J C13 H3 SINGLE n 1.092 0.0100 0.968 0.0164 +P6J C12 H4 SINGLE n 1.092 0.0100 0.981 0.0174 +P6J C12 H5 SINGLE n 1.092 0.0100 0.981 0.0174 +P6J C8 H6 SINGLE n 1.092 0.0100 0.985 0.0189 +P6J C14 H7 SINGLE n 1.092 0.0100 0.982 0.0100 +P6J C14 H8 SINGLE n 1.092 0.0100 0.982 0.0100 +P6J N2 H9 SINGLE n 1.013 0.0120 0.873 0.0200 +P6J N2 H10 SINGLE n 1.013 0.0120 0.873 0.0200 +P6J C11 H11 SINGLE n 1.092 0.0100 0.970 0.0148 +P6J C11 H12 SINGLE n 1.092 0.0100 0.970 0.0148 +P6J C11 H13 SINGLE n 1.092 0.0100 0.970 0.0148 +P6J C3 H14 SINGLE n 1.085 0.0150 0.936 0.0100 +P6J C5 H15 SINGLE n 1.085 0.0150 0.941 0.0145 +P6J N3 H16 SINGLE n 1.013 0.0120 0.873 0.0200 +P6J C19 H17 SINGLE n 1.085 0.0150 0.941 0.0151 +P6J C17 H18 SINGLE n 1.085 0.0150 0.939 0.0100 +P6J C20 H19 SINGLE n 1.092 0.0100 0.979 0.0108 +P6J C20 H20 SINGLE n 1.092 0.0100 0.979 0.0108 +P6J C22 H21 SINGLE n 1.044 0.0220 0.953 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -149,104 +209,105 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -P6J O1 C13 H1 109.501 1.50 -P6J O1 C13 H2 109.501 1.50 -P6J O1 C13 H3 109.501 1.50 -P6J H1 C13 H2 109.532 1.53 -P6J H1 C13 H3 109.532 1.53 -P6J H2 C13 H3 109.532 1.53 -P6J C13 O1 C12 112.286 2.05 -P6J C9 C12 O1 110.254 2.96 -P6J C9 C12 H4 109.646 1.50 -P6J C9 C12 H5 109.646 1.50 -P6J O1 C12 H4 109.680 1.50 -P6J O1 C12 H5 109.680 1.50 -P6J H4 C12 H5 108.263 1.50 -P6J S1 C9 C8 109.471 3.00 -P6J S1 C9 C14 109.471 3.00 -P6J S1 C9 C12 109.471 3.00 -P6J C8 C9 C14 59.784 1.50 -P6J C8 C9 C12 119.984 1.83 -P6J C14 C9 C12 118.823 1.50 -P6J C1 C8 C9 119.493 2.89 -P6J C1 C8 C14 120.147 3.00 -P6J C1 C8 H6 115.365 1.50 -P6J C9 C8 C14 59.784 1.50 -P6J C9 C8 H6 116.347 2.06 -P6J C14 C8 H6 114.306 1.72 -P6J C9 C14 C8 60.374 1.50 -P6J C9 C14 H7 116.830 2.57 -P6J C9 C14 H8 116.830 2.57 -P6J C8 C14 H7 117.125 1.50 -P6J C8 C14 H8 117.125 1.50 -P6J H7 C14 H8 114.588 1.50 -P6J C10 S1 C9 120.000 3.00 -P6J N2 C10 N1 118.666 1.93 -P6J N2 C10 S1 114.807 3.00 -P6J N1 C10 S1 126.527 2.33 -P6J C10 N2 H9 119.889 1.50 -P6J C10 N2 H10 119.889 1.50 -P6J H9 N2 H10 120.221 2.14 -P6J C10 N1 C1 118.328 2.71 -P6J N1 C1 C2 110.460 2.74 -P6J N1 C1 C11 109.088 1.95 -P6J N1 C1 C8 109.471 3.00 -P6J C2 C1 C11 111.270 1.62 -P6J C2 C1 C8 112.986 3.00 -P6J C11 C1 C8 112.151 3.00 -P6J C1 C11 H11 109.467 1.50 -P6J C1 C11 H12 109.467 1.50 -P6J C1 C11 H13 109.467 1.50 -P6J H11 C11 H12 109.362 1.50 -P6J H11 C11 H13 109.362 1.50 -P6J H12 C11 H13 109.362 1.50 -P6J C3 C2 C1 120.416 1.50 -P6J C3 C2 C7 119.169 1.66 -P6J C1 C2 C7 120.416 1.50 -P6J C4 C3 C2 119.557 1.50 -P6J C4 C3 H14 120.507 1.50 -P6J C2 C3 H14 119.936 1.50 -P6J C2 C7 C6 120.681 1.50 -P6J C2 C7 F1 119.421 1.50 -P6J C6 C7 F1 119.898 1.84 -P6J C5 C6 C7 121.229 1.50 -P6J C5 C6 F2 119.633 1.50 -P6J C7 C6 F2 119.139 1.84 -P6J C4 C5 C6 118.964 1.50 -P6J C4 C5 H15 120.793 1.50 -P6J C6 C5 H15 120.244 1.50 -P6J N3 C4 C3 119.507 3.00 -P6J N3 C4 C5 120.093 2.27 -P6J C3 C4 C5 120.400 2.01 -P6J C15 N3 C4 128.122 1.50 -P6J C15 N3 H16 115.558 1.81 -P6J C4 N3 H16 116.320 1.66 -P6J C16 C15 O2 120.889 1.50 -P6J C16 C15 N3 113.683 1.50 -P6J O2 C15 N3 125.428 1.50 -P6J N4 C16 C19 121.775 1.50 -P6J N4 C16 C15 118.631 1.50 -P6J C19 C16 C15 119.594 1.50 -P6J N5 C19 C16 121.427 1.50 -P6J N5 C19 H17 118.769 1.50 -P6J C16 C19 H17 119.804 1.50 -P6J C18 N5 C19 116.767 1.50 -P6J C17 N4 C16 117.551 1.50 -P6J C18 C17 N4 120.238 1.50 -P6J C18 C17 H18 120.740 1.50 -P6J N4 C17 H18 119.022 1.50 -P6J O3 C18 C17 119.639 3.00 -P6J O3 C18 N5 118.120 2.62 -P6J C17 C18 N5 122.242 1.50 -P6J C20 O3 C18 117.287 1.50 -P6J C21 C20 O3 110.280 2.54 -P6J C21 C20 H19 109.691 1.50 -P6J C21 C20 H20 109.691 1.50 -P6J O3 C20 H19 109.469 1.50 -P6J O3 C20 H20 109.469 1.50 -P6J H19 C20 H20 108.247 1.50 -P6J C22 C21 C20 177.647 1.50 -P6J C21 C22 H21 179.396 1.50 +P6J O1 C13 H1 109.497 1.50 +P6J O1 C13 H2 109.497 1.50 +P6J O1 C13 H3 109.497 1.50 +P6J H1 C13 H2 109.526 2.98 +P6J H1 C13 H3 109.526 2.98 +P6J H2 C13 H3 109.526 2.98 +P6J C13 O1 C12 112.241 3.00 +P6J C9 C12 O1 110.795 3.00 +P6J C9 C12 H4 109.435 1.50 +P6J C9 C12 H5 109.435 1.50 +P6J O1 C12 H4 109.496 1.50 +P6J O1 C12 H5 109.496 1.50 +P6J H4 C12 H5 108.156 1.50 +P6J S1 C9 C8 109.471 3.00 +P6J S1 C9 C14 109.471 3.00 +P6J S1 C9 C12 119.947 3.00 +P6J C8 C9 C14 59.879 1.50 +P6J C8 C9 C12 120.052 3.00 +P6J C14 C9 C12 118.770 2.49 +P6J C1 C8 C9 119.513 3.00 +P6J C1 C8 C14 120.217 3.00 +P6J C1 C8 H6 115.088 3.00 +P6J C9 C8 C14 59.879 1.50 +P6J C9 C8 H6 116.273 3.00 +P6J C14 C8 H6 114.949 3.00 +P6J C9 C14 C8 60.159 1.50 +P6J C9 C14 H7 116.666 3.00 +P6J C9 C14 H8 116.666 3.00 +P6J C8 C14 H7 117.355 1.50 +P6J C8 C14 H8 117.355 1.50 +P6J H7 C14 H8 114.811 1.50 +P6J C10 S1 C9 102.240 2.57 +P6J N2 C10 N1 118.322 3.00 +P6J N2 C10 S1 113.241 3.00 +P6J N1 C10 S1 128.437 1.50 +P6J C10 N2 H9 119.752 2.84 +P6J C10 N2 H10 119.752 2.84 +P6J H9 N2 H10 120.495 3.00 +P6J C10 N1 C1 118.677 3.00 +P6J N1 C1 C2 110.843 3.00 +P6J N1 C1 C11 108.799 3.00 +P6J N1 C1 C8 109.471 3.00 +P6J C2 C1 C11 109.610 2.89 +P6J C2 C1 C8 111.503 3.00 +P6J C11 C1 C8 111.868 3.00 +P6J C1 C11 H11 109.454 1.50 +P6J C1 C11 H12 109.454 1.50 +P6J C1 C11 H13 109.454 1.50 +P6J H11 C11 H12 109.357 1.77 +P6J H11 C11 H13 109.357 1.77 +P6J H12 C11 H13 109.357 1.77 +P6J C3 C2 C1 120.462 3.00 +P6J C3 C2 C7 119.077 2.58 +P6J C1 C2 C7 120.462 3.00 +P6J C4 C3 C2 119.405 1.50 +P6J C4 C3 H14 120.360 1.50 +P6J C2 C3 H14 120.235 1.50 +P6J C2 C7 C6 121.624 1.50 +P6J C2 C7 F1 119.731 1.50 +P6J C6 C7 F1 118.645 1.50 +P6J C5 C6 C7 121.066 1.50 +P6J C5 C6 F2 120.163 1.50 +P6J C7 C6 F2 118.771 1.50 +P6J C4 C5 C6 118.740 1.50 +P6J C4 C5 H15 120.780 1.50 +P6J C6 C5 H15 120.480 1.50 +P6J N3 C4 C3 119.657 3.00 +P6J N3 C4 C5 120.253 3.00 +P6J C3 C4 C5 120.090 3.00 +P6J C15 N3 C4 127.949 1.50 +P6J C15 N3 H16 115.675 3.00 +P6J C4 N3 H16 116.376 3.00 +P6J C16 C15 O2 120.716 1.50 +P6J C16 C15 N3 114.053 1.50 +P6J O2 C15 N3 125.230 1.50 +P6J N4 C16 C19 121.809 1.50 +P6J N4 C16 C15 118.607 1.50 +P6J C19 C16 C15 119.584 1.50 +P6J N5 C19 C16 121.544 1.50 +P6J N5 C19 H17 118.776 1.50 +P6J C16 C19 H17 119.680 1.50 +P6J C18 N5 C19 116.827 1.50 +P6J C17 N4 C16 117.555 1.50 +P6J C18 C17 N4 120.215 1.50 +P6J C18 C17 H18 120.500 1.50 +P6J N4 C17 H18 119.285 1.50 +P6J O3 C18 C17 118.888 1.50 +P6J O3 C18 N5 119.062 3.00 +P6J C17 C18 N5 122.049 1.50 +P6J C20 O3 C18 117.237 2.45 +P6J C21 C20 O3 110.392 3.00 +P6J C21 C20 H19 109.580 1.50 +P6J C21 C20 H20 109.580 1.50 +P6J O3 C20 H19 109.477 1.50 +P6J O3 C20 H20 109.477 1.50 +P6J H19 C20 H20 108.228 1.50 +P6J C22 C21 C20 180.000 3.00 +P6J C21 C22 H21 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -257,39 +318,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -P6J sp3_sp3_64 H1 C13 O1 C12 180.000 10.0 3 -P6J sp3_sp3_39 N1 C1 C11 H13 60.000 10.0 3 -P6J sp2_sp3_7 C7 C2 C1 N1 -30.000 10.0 6 -P6J const_17 C2 C3 C4 C5 0.000 10.0 2 -P6J const_40 C1 C2 C7 F1 0.000 10.0 2 -P6J const_20 H14 C3 C4 N3 0.000 10.0 2 -P6J sp3_sp3_31 C22 C21 C20 O3 180.000 10.0 3 -P6J const_28 H15 C5 C6 F2 0.000 10.0 2 -P6J const_25 C4 C5 C6 C7 0.000 10.0 2 -P6J sp2_sp2_17 C5 C4 N3 C15 0.000 5.0 2 -P6J sp3_sp3_67 C9 C12 O1 C13 180.000 10.0 3 -P6J sp2_sp2_15 C3 C4 N3 C15 180.000 5.0 2 -P6J sp2_sp2_12 C16 C15 N3 H16 0.000 5.0 2 -P6J sp2_sp2_7 N3 C15 C16 C19 180.000 5.0 2 -P6J const_sp2_sp2_4 H18 C17 N4 C16 180.000 5.0 2 -P6J const_13 C7 C2 C3 C4 0.000 10.0 2 -P6J const_12 H17 C19 N5 C18 180.000 10.0 2 -P6J const_sp2_sp2_5 N4 C17 C18 N5 0.000 5.0 2 -P6J const_sp2_sp2_8 H18 C17 C18 O3 0.000 5.0 2 -P6J const_33 N4 C16 C19 N5 0.000 10.0 2 -P6J sp3_sp3_36 H20 C20 O3 C18 60.000 10.0 3 -P6J sp3_sp3_58 H4 C12 C9 S1 60.000 10.0 3 -P6J sp3_sp3_33 C22 C21 C20 H20 60.000 10.0 3 -P6J sp3_sp3_32 C22 C21 C20 H19 -60.000 10.0 3 -P6J sp3_sp3_15 C1 C8 C9 C12 -60.000 10.0 3 -P6J sp3_sp3_51 H7 C14 C9 C12 -60.000 10.0 3 -P6J sp3_sp3_3 C12 C9 S1 C10 -60.000 10.0 3 -P6J sp3_sp3_10 C11 C1 C8 C9 180.000 10.0 3 -P6J sp3_sp3_24 C9 C14 C8 H6 180.000 10.0 3 -P6J sp2_sp2_2 N2 C10 S1 C9 180.000 5.0 2 -P6J sp2_sp2_21 S1 C10 N2 H9 0.000 5.0 2 -P6J sp2_sp2_4 N2 C10 N1 C1 180.000 5.0 2 -P6J sp2_sp3_3 C10 N1 C1 C11 -120.000 10.0 6 +P6J sp3_sp3_1 H1 C13 O1 C12 180.000 10.0 3 +P6J sp3_sp3_2 N1 C1 C11 H11 180.000 10.0 3 +P6J sp2_sp3_1 C3 C2 C1 C11 -90.000 20.0 6 +P6J const_0 C1 C2 C3 C4 180.000 0.0 1 +P6J const_1 C3 C2 C7 F1 180.000 0.0 1 +P6J const_2 C2 C3 C4 N3 180.000 0.0 1 +P6J const_3 F2 C6 C7 F1 0.000 0.0 1 +P6J const_4 C4 C5 C6 F2 180.000 0.0 1 +P6J const_5 N3 C4 C5 C6 180.000 0.0 1 +P6J sp2_sp2_1 C3 C4 N3 C15 180.000 5.0 2 +P6J sp3_sp3_3 H4 C12 O1 C13 60.000 10.0 3 +P6J sp2_sp2_2 O2 C15 N3 C4 0.000 5.0 2 +P6J sp2_sp2_3 O2 C15 C16 N4 180.000 5.0 2 +P6J const_6 C15 C16 C19 N5 180.000 0.0 1 +P6J const_7 C15 C16 N4 C17 180.000 0.0 1 +P6J const_8 C16 C19 N5 C18 0.000 0.0 1 +P6J const_9 O3 C18 N5 C19 180.000 0.0 1 +P6J const_10 C18 C17 N4 C16 0.000 0.0 1 +P6J const_11 N4 C17 C18 O3 180.000 0.0 1 +P6J sp2_sp2_4 C17 C18 O3 C20 180.000 5.0 2 +P6J sp2_sp3_2 C21 C20 O3 C18 180.000 20.0 3 +P6J sp3_sp3_4 O1 C12 C9 C8 -60.000 10.0 3 +P6J sp3_sp3_5 C1 C8 C9 C12 -60.000 10.0 3 +P6J sp3_sp3_6 H7 C14 C9 S1 60.000 10.0 3 +P6J sp2_sp3_3 C12 C9 S1 C10 -60.000 20.0 3 +P6J sp3_sp3_7 C11 C1 C8 C9 180.000 10.0 3 +P6J sp3_sp3_8 C9 C14 C8 C1 -60.000 10.0 3 +P6J sp2_sp2_5 N2 C10 S1 C9 180.000 5.0 1 +P6J sp2_sp2_6 N1 C10 N2 H9 180.000 5.0 2 +P6J sp2_sp2_7 N2 C10 N1 C1 180.000 5.0 1 +P6J sp2_sp3_4 C10 N1 C1 C11 -120.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -298,71 +358,101 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -P6J chir_1 C9 S1 C12 C8 positive -P6J chir_2 C8 C9 C1 C14 positive -P6J chir_3 C1 N1 C2 C8 positive +P6J chir_1 C9 S1 C12 C8 positive +P6J chir_2 C8 C9 C1 C14 positive +P6J chir_3 C1 N1 C2 C8 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -P6J plan-1 C1 0.020 -P6J plan-1 C2 0.020 -P6J plan-1 C3 0.020 -P6J plan-1 C4 0.020 -P6J plan-1 C5 0.020 -P6J plan-1 C6 0.020 -P6J plan-1 C7 0.020 -P6J plan-1 F1 0.020 -P6J plan-1 F2 0.020 -P6J plan-1 H14 0.020 -P6J plan-1 H15 0.020 -P6J plan-1 N3 0.020 -P6J plan-2 C15 0.020 -P6J plan-2 C16 0.020 -P6J plan-2 C17 0.020 -P6J plan-2 C18 0.020 -P6J plan-2 C19 0.020 -P6J plan-2 H17 0.020 -P6J plan-2 H18 0.020 -P6J plan-2 N4 0.020 -P6J plan-2 N5 0.020 -P6J plan-2 O3 0.020 -P6J plan-3 C10 0.020 -P6J plan-3 N1 0.020 -P6J plan-3 N2 0.020 -P6J plan-3 S1 0.020 -P6J plan-4 C10 0.020 -P6J plan-4 H10 0.020 -P6J plan-4 H9 0.020 -P6J plan-4 N2 0.020 -P6J plan-5 C15 0.020 -P6J plan-5 C4 0.020 -P6J plan-5 H16 0.020 -P6J plan-5 N3 0.020 -P6J plan-6 C15 0.020 -P6J plan-6 C16 0.020 -P6J plan-6 N3 0.020 -P6J plan-6 O2 0.020 +P6J plan-1 C1 0.020 +P6J plan-1 C2 0.020 +P6J plan-1 C3 0.020 +P6J plan-1 C4 0.020 +P6J plan-1 C5 0.020 +P6J plan-1 C6 0.020 +P6J plan-1 C7 0.020 +P6J plan-1 F1 0.020 +P6J plan-1 F2 0.020 +P6J plan-1 H14 0.020 +P6J plan-1 H15 0.020 +P6J plan-1 N3 0.020 +P6J plan-2 C15 0.020 +P6J plan-2 C16 0.020 +P6J plan-2 C17 0.020 +P6J plan-2 C18 0.020 +P6J plan-2 C19 0.020 +P6J plan-2 H17 0.020 +P6J plan-2 H18 0.020 +P6J plan-2 N4 0.020 +P6J plan-2 N5 0.020 +P6J plan-2 O3 0.020 +P6J plan-3 C10 0.020 +P6J plan-3 N1 0.020 +P6J plan-3 N2 0.020 +P6J plan-3 S1 0.020 +P6J plan-4 C10 0.020 +P6J plan-4 H10 0.020 +P6J plan-4 H9 0.020 +P6J plan-4 N2 0.020 +P6J plan-5 C15 0.020 +P6J plan-5 C4 0.020 +P6J plan-5 H16 0.020 +P6J plan-5 N3 0.020 +P6J plan-6 C15 0.020 +P6J plan-6 C16 0.020 +P6J plan-6 N3 0.020 +P6J plan-6 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +P6J ring-1 C9 NO +P6J ring-1 C8 NO +P6J ring-1 S1 NO +P6J ring-1 C10 NO +P6J ring-1 N1 NO +P6J ring-1 C1 NO +P6J ring-2 C2 YES +P6J ring-2 C3 YES +P6J ring-2 C7 YES +P6J ring-2 C6 YES +P6J ring-2 C5 YES +P6J ring-2 C4 YES +P6J ring-3 C16 YES +P6J ring-3 C19 YES +P6J ring-3 N5 YES +P6J ring-3 N4 YES +P6J ring-3 C17 YES +P6J ring-3 C18 YES +P6J ring-4 C9 NO +P6J ring-4 C8 NO +P6J ring-4 C14 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -P6J SMILES ACDLabs 12.01 COCC12C(C1)C(N=C(S2)N)(C)c3c(F)c(F)cc(c3)NC(=O)c4cnc(cn4)OCC#C -P6J InChI InChI 1.03 InChI=1S/C22H21F2N5O3S/c1-4-5-32-17-10-26-15(9-27-17)19(30)28-12-6-13(18(24)14(23)7-12)21(2)16-8-22(16,11-31-3)33-20(25)29-21/h1,6-7,9-10,16H,5,8,11H2,2-3H3,(H2,25,29)(H,28,30)/t16-,21+,22+/m0/s1 -P6J InChIKey InChI 1.03 IPUJINDWAGRAHN-KNXBSLHKSA-N -P6J SMILES_CANONICAL CACTVS 3.385 COC[C@]12C[C@H]1[C@](C)(N=C(N)S2)c3cc(NC(=O)c4cnc(OCC#C)cn4)cc(F)c3F -P6J SMILES CACTVS 3.385 COC[C]12C[CH]1[C](C)(N=C(N)S2)c3cc(NC(=O)c4cnc(OCC#C)cn4)cc(F)c3F -P6J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@]1([C@@H]2C[C@@]2(SC(=N1)N)COC)c3cc(cc(c3F)F)NC(=O)c4cnc(cn4)OCC#C -P6J SMILES "OpenEye OEToolkits" 2.0.7 CC1(C2CC2(SC(=N1)N)COC)c3cc(cc(c3F)F)NC(=O)c4cnc(cn4)OCC#C +P6J SMILES ACDLabs 12.01 "COCC12C(C1)C(N=C(S2)N)(C)c3c(F)c(F)cc(c3)NC(=O)c4cnc(cn4)OCC#C" +P6J InChI InChI 1.03 "InChI=1S/C22H21F2N5O3S/c1-4-5-32-17-10-26-15(9-27-17)19(30)28-12-6-13(18(24)14(23)7-12)21(2)16-8-22(16,11-31-3)33-20(25)29-21/h1,6-7,9-10,16H,5,8,11H2,2-3H3,(H2,25,29)(H,28,30)/t16-,21+,22+/m0/s1" +P6J InChIKey InChI 1.03 IPUJINDWAGRAHN-KNXBSLHKSA-N +P6J SMILES_CANONICAL CACTVS 3.385 "COC[C@]12C[C@H]1[C@](C)(N=C(N)S2)c3cc(NC(=O)c4cnc(OCC#C)cn4)cc(F)c3F" +P6J SMILES CACTVS 3.385 "COC[C]12C[CH]1[C](C)(N=C(N)S2)c3cc(NC(=O)c4cnc(OCC#C)cn4)cc(F)c3F" +P6J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@]1([C@@H]2C[C@@]2(SC(=N1)N)COC)c3cc(cc(c3F)F)NC(=O)c4cnc(cn4)OCC#C" +P6J SMILES "OpenEye OEToolkits" 2.0.7 "CC1(C2CC2(SC(=N1)N)COC)c3cc(cc(c3F)F)NC(=O)c4cnc(cn4)OCC#C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -P6J acedrg 243 "dictionary generator" -P6J acedrg_database 11 "data source" -P6J rdkit 2017.03.2 "Chemoinformatics tool" -P6J refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +P6J acedrg 326 "dictionary generator" +P6J acedrg_database 12 "data source" +P6J rdkit 2023.03.3 "Chemoinformatics tool" +P6J servalcat 0.4.120 'optimization tool' diff --git a/p/P74.cif b/p/P74.cif index 490df4c4e..a31c1ed3c 100644 --- a/p/P74.cif +++ b/p/P74.cif @@ -13,158 +13,231 @@ data_comp_P74 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -P74 C01 C CR6 0 124.270 102.365 -44.521 -P74 C04 C CSP 0 124.488 101.491 -45.645 -P74 C05 C CSP 0 124.693 100.859 -46.640 -P74 C06 C CH2 0 125.144 100.053 -47.779 -P74 N N NH1 0 125.463 100.889 -48.932 -P74 C1 C CR6 0 123.322 104.418 -43.612 -P74 N1 N NT 0 123.398 106.894 -43.811 -P74 O1 O OH1 0 123.642 104.896 -41.269 -P74 C02 C CR16 0 124.777 102.035 -43.263 -P74 C2 C CH2 0 122.543 105.698 -43.800 -P74 N2 N NT 0 125.096 110.801 -44.608 -P74 C03 C CH2 0 122.648 108.094 -43.446 -P74 C3 C CR16 0 123.548 103.556 -44.679 -P74 C4 C CR6 0 124.561 102.885 -42.190 -P74 C7 C CR6 0 123.839 104.072 -42.353 -P74 C8 C CH2 0 123.563 109.308 -43.358 -P74 C10 C CH1 0 124.299 109.547 -44.674 -P74 C11 C CH2 0 126.346 110.805 -45.403 -P74 C12 C CH3 0 127.205 112.037 -45.246 -P74 C13 C CH2 0 124.282 112.035 -44.715 -P74 C14 C CH3 0 124.513 113.015 -43.594 -P74 C15 C CH2 0 125.002 108.257 -45.095 -P74 C16 C CH2 0 124.034 107.082 -45.114 -P74 I2 I I 0 125.317 102.399 -40.300 -P74 C07 C C 0 124.518 101.452 -49.711 -P74 O01 O O2 0 125.101 102.162 -50.696 -P74 C08 C CT 0 124.719 103.555 -51.025 -P74 C09 C CH3 0 125.870 104.064 -51.863 -P74 C17 C CH3 0 124.548 104.402 -49.781 -P74 C C CH3 0 123.446 103.499 -51.841 -P74 O O O 0 123.324 101.321 -49.546 -P74 H061 H H 0 124.434 99.409 -48.029 -P74 H062 H H 0 125.948 99.536 -47.519 -P74 H H H 0 126.311 101.022 -49.113 -P74 H1 H H 0 123.108 104.656 -40.637 -P74 H02 H H 0 125.264 101.237 -43.146 -P74 H21C H H 0 121.886 105.773 -43.074 -P74 H22C H H 0 122.044 105.649 -44.644 -P74 H031 H H 0 121.956 108.257 -44.111 -P74 H032 H H 0 122.215 107.960 -42.585 -P74 H3 H H 0 123.203 103.783 -45.529 -P74 H81C H H 0 124.220 109.170 -42.641 -P74 H82C H H 0 123.029 110.099 -43.130 -P74 H10 H H 0 123.606 109.710 -45.359 -P74 H111 H H 0 126.111 110.700 -46.357 -P74 H112 H H 0 126.890 110.025 -45.143 -P74 H121 H H 0 128.114 111.836 -45.525 -P74 H122 H H 0 127.208 112.315 -44.316 -P74 H123 H H 0 126.851 112.754 -45.797 -P74 H131 H H 0 123.324 111.798 -44.726 -P74 H132 H H 0 124.483 112.479 -45.575 -P74 H141 H H 0 123.702 113.528 -43.440 -P74 H142 H H 0 125.235 113.618 -43.834 -P74 H143 H H 0 124.748 112.534 -42.785 -P74 H151 H H 0 125.736 108.066 -44.471 -P74 H152 H H 0 125.386 108.367 -45.992 -P74 H161 H H 0 123.349 107.241 -45.787 -P74 H162 H H 0 124.517 106.274 -45.361 -P74 H091 H H 0 125.638 104.929 -52.241 -P74 H092 H H 0 126.052 103.435 -52.581 -P74 H093 H H 0 126.661 104.156 -51.306 -P74 H171 H H 0 125.274 104.219 -49.161 -P74 H172 H H 0 123.699 104.195 -49.355 -P74 H173 H H 0 124.563 105.343 -50.026 -P74 HC1 H H 0 123.292 104.363 -52.259 -P74 HC2 H H 0 122.695 103.282 -51.263 -P74 HC3 H H 0 123.532 102.818 -52.529 +P74 C01 C01 C CR6 0 124.481 102.373 -44.423 +P74 C04 C04 C CSP 0 124.706 101.489 -45.545 +P74 C05 C05 C CSP 0 124.889 100.801 -46.509 +P74 C06 C06 C CH2 0 125.105 100.019 -47.732 +P74 N N N NH1 0 125.469 100.872 -48.850 +P74 C1 C1 C CR6 0 123.492 104.414 -43.556 +P74 N1 N1 N N30 0 123.494 106.898 -43.853 +P74 O1 O1 O OH1 0 123.786 104.995 -41.278 +P74 C02 C02 C CR16 0 125.014 102.084 -43.172 +P74 C2 C2 C CH2 0 122.671 105.668 -43.766 +P74 N2 N2 N N30 0 124.882 111.048 -44.722 +P74 C03 C03 C CH2 0 122.810 108.070 -43.273 +P74 C3 C3 C CR16 0 123.728 103.535 -44.601 +P74 C4 C4 C CR6 0 124.786 102.953 -42.113 +P74 C7 C7 C CR6 0 124.030 104.114 -42.296 +P74 C8 C8 C CH2 0 123.714 109.329 -43.291 +P74 C10 C10 C CH1 0 124.197 109.667 -44.719 +P74 C11 C11 C CH2 0 126.144 111.268 -45.505 +P74 C12 C12 C CH3 0 127.421 111.044 -44.722 +P74 C13 C13 C CH2 0 123.967 112.238 -44.710 +P74 C14 C14 C CH3 0 124.149 113.134 -43.503 +P74 C15 C15 C CH2 0 124.873 108.412 -45.319 +P74 C16 C16 C CH2 0 123.955 107.161 -45.231 +P74 I2 I2 I I 0 125.599 102.489 -40.238 +P74 C07 C07 C C 0 124.613 101.740 -49.426 +P74 O01 O01 O O 0 125.268 102.437 -50.385 +P74 C08 C08 C CT 0 124.712 103.540 -51.212 +P74 C09 C09 C CH3 0 125.948 103.902 -52.025 +P74 C17 C17 C CH3 0 124.250 104.714 -50.355 +P74 C C C CH3 0 123.599 103.015 -52.119 +P74 O O O O 0 123.435 101.847 -49.124 +P74 H061 H061 H H 0 124.284 99.530 -47.953 +P74 H062 H062 H H 0 125.821 99.367 -47.577 +P74 H H H H 0 126.284 100.815 -49.161 +P74 H1 H1 H H 0 124.122 104.791 -40.524 +P74 H02 H02 H H 0 125.523 101.302 -43.049 +P74 H21C H21C H H 0 122.023 105.747 -43.030 +P74 H22C H22C H H 0 122.127 105.572 -44.580 +P74 H031 H031 H H 0 122.565 107.879 -42.349 +P74 H032 H032 H H 0 121.988 108.255 -43.770 +P74 H3 H3 H H 0 123.368 103.732 -45.453 +P74 H81C H81C H H 0 124.498 109.179 -42.708 +P74 H82C H82C H H 0 123.206 110.093 -42.923 +P74 H10 H10 H H 0 123.391 109.789 -45.255 +P74 H111 H111 H H 0 126.164 112.187 -45.839 +P74 H112 H112 H H 0 126.151 110.686 -46.289 +P74 H121 H121 H H 0 128.189 111.153 -45.314 +P74 H122 H122 H H 0 127.422 110.142 -44.349 +P74 H123 H123 H H 0 127.476 111.695 -43.997 +P74 H131 H131 H H 0 123.036 111.936 -44.722 +P74 H132 H132 H H 0 124.102 112.771 -45.520 +P74 H141 H141 H H 0 123.533 113.889 -43.561 +P74 H142 H142 H H 0 125.067 113.466 -43.478 +P74 H143 H143 H H 0 123.966 112.627 -42.690 +P74 H151 H151 H H 0 125.720 108.234 -44.839 +P74 H152 H152 H H 0 125.092 108.580 -46.268 +P74 H161 H161 H H 0 123.184 107.289 -45.819 +P74 H162 H162 H H 0 124.452 106.387 -45.557 +P74 H091 H091 H H 0 125.742 104.629 -52.640 +P74 H092 H092 H H 0 126.247 103.126 -52.532 +P74 H093 H093 H H 0 126.664 104.180 -51.427 +P74 H171 H171 H H 0 124.978 105.009 -49.780 +P74 H172 H172 H H 0 123.500 104.441 -49.799 +P74 H173 H173 H H 0 123.972 105.454 -50.925 +P74 HC1 HC1 H H 0 123.305 103.718 -52.726 +P74 HC2 HC2 H H 0 122.844 102.727 -51.578 +P74 HC3 HC3 H H 0 123.924 102.257 -52.635 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +P74 C01 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|C<4>,1|I<1>} +P74 C04 C(C[6a]C[6a]2)(CC) +P74 C05 C(CC[6a])(CHHN) +P74 C06 C(NCH)(CC)(H)2 +P74 N N(CCHH)(COO)(H) +P74 C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN[6]HH){1|C<2>,1|C<3>,1|I<1>} +P74 N1 N[6](C[6]C[6]HH)2(CC[6a]HH){1|C<4>,4|H<1>} +P74 O1 O(C[6a]C[6a]2)(H) +P74 C02 C[6a](C[6a]C[6a]C)(C[6a]C[6a]I)(H){1|C<3>,1|H<1>,1|O<2>} +P74 C2 C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +P74 N2 N(C[6]C[6]2H)(CCHH)2 +P74 C03 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +P74 C3 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|O<2>} +P74 C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(I){1|C<2>,1|C<3>,1|C<4>} +P74 C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]I)(OH){1|C<3>,2|H<1>} +P74 C8 C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +P74 C10 C[6](C[6]C[6]HH)2(NCC)(H){1|N<3>,4|H<1>} +P74 C11 C(NC[6]C)(CH3)(H)2 +P74 C12 C(CHHN)(H)3 +P74 C13 C(NC[6]C)(CH3)(H)2 +P74 C14 C(CHHN)(H)3 +P74 C15 C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +P74 C16 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +P74 I2 I(C[6a]C[6a]2) +P74 C07 C(NCH)(OC)(O) +P74 O01 O(CC3)(CNO) +P74 C08 C(CH3)3(OC) +P74 C09 C(CCCO)(H)3 +P74 C17 C(CCCO)(H)3 +P74 C C(CCCO)(H)3 +P74 O O(CNO) +P74 H061 H(CCHN) +P74 H062 H(CCHN) +P74 H H(NCC) +P74 H1 H(OC[6a]) +P74 H02 H(C[6a]C[6a]2) +P74 H21C H(CC[6a]N[6]H) +P74 H22C H(CC[6a]N[6]H) +P74 H031 H(C[6]C[6]N[6]H) +P74 H032 H(C[6]C[6]N[6]H) +P74 H3 H(C[6a]C[6a]2) +P74 H81C H(C[6]C[6]2H) +P74 H82C H(C[6]C[6]2H) +P74 H10 H(C[6]C[6]2N) +P74 H111 H(CCHN) +P74 H112 H(CCHN) +P74 H121 H(CCHH) +P74 H122 H(CCHH) +P74 H123 H(CCHH) +P74 H131 H(CCHN) +P74 H132 H(CCHN) +P74 H141 H(CCHH) +P74 H142 H(CCHH) +P74 H143 H(CCHH) +P74 H151 H(C[6]C[6]2H) +P74 H152 H(C[6]C[6]2H) +P74 H161 H(C[6]C[6]N[6]H) +P74 H162 H(C[6]C[6]N[6]H) +P74 H091 H(CCHH) +P74 H092 H(CCHH) +P74 H093 H(CCHH) +P74 H171 H(CCHH) +P74 H172 H(CCHH) +P74 H173 H(CCHH) +P74 HC1 H(CCHH) +P74 HC2 H(CCHH) +P74 HC3 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -P74 C01 C04 SINGLE n 1.440 0.0134 1.440 0.0134 -P74 C01 C02 DOUBLE y 1.394 0.0100 1.394 0.0100 -P74 C01 C3 SINGLE y 1.396 0.0119 1.396 0.0119 -P74 C04 C05 TRIPLE n 1.192 0.0100 1.192 0.0100 -P74 C05 C06 SINGLE n 1.464 0.0133 1.464 0.0133 -P74 C06 N SINGLE n 1.457 0.0128 1.457 0.0128 -P74 N C07 SINGLE n 1.344 0.0105 1.344 0.0105 -P74 C1 C2 SINGLE n 1.508 0.0100 1.508 0.0100 -P74 C1 C3 DOUBLE y 1.385 0.0100 1.385 0.0100 -P74 C1 C7 SINGLE y 1.398 0.0100 1.398 0.0100 -P74 N1 C2 SINGLE n 1.465 0.0100 1.465 0.0100 -P74 N1 C03 SINGLE n 1.458 0.0100 1.458 0.0100 -P74 N1 C16 SINGLE n 1.458 0.0100 1.458 0.0100 -P74 O1 C7 SINGLE n 1.374 0.0155 1.374 0.0155 -P74 C02 C4 SINGLE y 1.377 0.0200 1.377 0.0200 -P74 N2 C10 SINGLE n 1.475 0.0100 1.475 0.0100 -P74 N2 C11 SINGLE n 1.473 0.0100 1.473 0.0100 -P74 N2 C13 SINGLE n 1.473 0.0100 1.473 0.0100 -P74 C03 C8 SINGLE n 1.517 0.0183 1.517 0.0183 -P74 C4 C7 DOUBLE y 1.395 0.0100 1.395 0.0100 -P74 C4 I2 SINGLE n 2.092 0.0100 2.092 0.0100 -P74 C8 C10 SINGLE n 1.523 0.0100 1.523 0.0100 -P74 C10 C15 SINGLE n 1.523 0.0100 1.523 0.0100 -P74 C11 C12 SINGLE n 1.504 0.0200 1.504 0.0200 -P74 C13 C14 SINGLE n 1.504 0.0200 1.504 0.0200 -P74 C15 C16 SINGLE n 1.517 0.0183 1.517 0.0183 -P74 C07 O01 SINGLE n 1.341 0.0126 1.341 0.0126 -P74 C07 O DOUBLE n 1.210 0.0102 1.210 0.0102 -P74 O01 C08 SINGLE n 1.477 0.0101 1.477 0.0101 -P74 C08 C09 SINGLE n 1.512 0.0110 1.512 0.0110 -P74 C08 C17 SINGLE n 1.512 0.0110 1.512 0.0110 -P74 C08 C SINGLE n 1.512 0.0110 1.512 0.0110 -P74 C06 H061 SINGLE n 1.089 0.0100 0.989 0.0100 -P74 C06 H062 SINGLE n 1.089 0.0100 0.989 0.0100 -P74 N H SINGLE n 1.016 0.0100 0.876 0.0200 -P74 O1 H1 SINGLE n 0.966 0.0059 0.861 0.0200 -P74 C02 H02 SINGLE n 1.082 0.0130 0.942 0.0154 -P74 C2 H21C SINGLE n 1.089 0.0100 0.982 0.0103 -P74 C2 H22C SINGLE n 1.089 0.0100 0.982 0.0103 -P74 C03 H031 SINGLE n 1.089 0.0100 0.973 0.0129 -P74 C03 H032 SINGLE n 1.089 0.0100 0.973 0.0129 -P74 C3 H3 SINGLE n 1.082 0.0130 0.944 0.0123 -P74 C8 H81C SINGLE n 1.089 0.0100 0.982 0.0100 -P74 C8 H82C SINGLE n 1.089 0.0100 0.982 0.0100 -P74 C10 H10 SINGLE n 1.089 0.0100 0.988 0.0199 -P74 C11 H111 SINGLE n 1.089 0.0100 0.988 0.0200 -P74 C11 H112 SINGLE n 1.089 0.0100 0.988 0.0200 -P74 C12 H121 SINGLE n 1.089 0.0100 0.971 0.0145 -P74 C12 H122 SINGLE n 1.089 0.0100 0.971 0.0145 -P74 C12 H123 SINGLE n 1.089 0.0100 0.971 0.0145 -P74 C13 H131 SINGLE n 1.089 0.0100 0.988 0.0200 -P74 C13 H132 SINGLE n 1.089 0.0100 0.988 0.0200 -P74 C14 H141 SINGLE n 1.089 0.0100 0.971 0.0145 -P74 C14 H142 SINGLE n 1.089 0.0100 0.971 0.0145 -P74 C14 H143 SINGLE n 1.089 0.0100 0.971 0.0145 -P74 C15 H151 SINGLE n 1.089 0.0100 0.982 0.0100 -P74 C15 H152 SINGLE n 1.089 0.0100 0.982 0.0100 -P74 C16 H161 SINGLE n 1.089 0.0100 0.973 0.0129 -P74 C16 H162 SINGLE n 1.089 0.0100 0.973 0.0129 -P74 C09 H091 SINGLE n 1.089 0.0100 0.972 0.0148 -P74 C09 H092 SINGLE n 1.089 0.0100 0.972 0.0148 -P74 C09 H093 SINGLE n 1.089 0.0100 0.972 0.0148 -P74 C17 H171 SINGLE n 1.089 0.0100 0.972 0.0148 -P74 C17 H172 SINGLE n 1.089 0.0100 0.972 0.0148 -P74 C17 H173 SINGLE n 1.089 0.0100 0.972 0.0148 -P74 C HC1 SINGLE n 1.089 0.0100 0.972 0.0148 -P74 C HC2 SINGLE n 1.089 0.0100 0.972 0.0148 -P74 C HC3 SINGLE n 1.089 0.0100 0.972 0.0148 +P74 C01 C04 SINGLE n 1.446 0.0100 1.446 0.0100 +P74 C01 C02 DOUBLE y 1.392 0.0125 1.392 0.0125 +P74 C01 C3 SINGLE y 1.397 0.0116 1.397 0.0116 +P74 C04 C05 TRIPLE n 1.199 0.0104 1.199 0.0104 +P74 C05 C06 SINGLE n 1.467 0.0100 1.467 0.0100 +P74 C06 N SINGLE n 1.450 0.0100 1.450 0.0100 +P74 N C07 SINGLE n 1.341 0.0104 1.341 0.0104 +P74 C1 C2 SINGLE n 1.510 0.0100 1.510 0.0100 +P74 C1 C3 DOUBLE y 1.385 0.0100 1.385 0.0100 +P74 C1 C7 SINGLE y 1.401 0.0100 1.401 0.0100 +P74 N1 C2 SINGLE n 1.467 0.0103 1.467 0.0103 +P74 N1 C03 SINGLE n 1.460 0.0100 1.460 0.0100 +P74 N1 C16 SINGLE n 1.460 0.0100 1.460 0.0100 +P74 O1 C7 SINGLE n 1.364 0.0107 1.364 0.0107 +P74 C02 C4 SINGLE y 1.389 0.0100 1.389 0.0100 +P74 N2 C10 SINGLE n 1.483 0.0156 1.483 0.0156 +P74 N2 C11 SINGLE n 1.469 0.0131 1.469 0.0131 +P74 N2 C13 SINGLE n 1.469 0.0131 1.469 0.0131 +P74 C03 C8 SINGLE n 1.528 0.0200 1.528 0.0200 +P74 C4 C7 DOUBLE y 1.391 0.0108 1.391 0.0108 +P74 C4 I2 SINGLE n 2.094 0.0100 2.094 0.0100 +P74 C8 C10 SINGLE n 1.533 0.0106 1.533 0.0106 +P74 C10 C15 SINGLE n 1.533 0.0106 1.533 0.0106 +P74 C11 C12 SINGLE n 1.513 0.0100 1.513 0.0100 +P74 C13 C14 SINGLE n 1.513 0.0100 1.513 0.0100 +P74 C15 C16 SINGLE n 1.528 0.0200 1.528 0.0200 +P74 C07 O01 SINGLE n 1.341 0.0114 1.341 0.0114 +P74 C07 O DOUBLE n 1.217 0.0100 1.217 0.0100 +P74 O01 C08 SINGLE n 1.477 0.0106 1.477 0.0106 +P74 C08 C09 SINGLE n 1.512 0.0126 1.512 0.0126 +P74 C08 C17 SINGLE n 1.512 0.0126 1.512 0.0126 +P74 C08 C SINGLE n 1.512 0.0126 1.512 0.0126 +P74 C06 H061 SINGLE n 1.092 0.0100 0.981 0.0140 +P74 C06 H062 SINGLE n 1.092 0.0100 0.981 0.0140 +P74 N H SINGLE n 1.013 0.0120 0.872 0.0200 +P74 O1 H1 SINGLE n 0.966 0.0059 0.858 0.0200 +P74 C02 H02 SINGLE n 1.085 0.0150 0.941 0.0148 +P74 C2 H21C SINGLE n 1.092 0.0100 0.982 0.0141 +P74 C2 H22C SINGLE n 1.092 0.0100 0.982 0.0141 +P74 C03 H031 SINGLE n 1.092 0.0100 0.973 0.0187 +P74 C03 H032 SINGLE n 1.092 0.0100 0.973 0.0187 +P74 C3 H3 SINGLE n 1.085 0.0150 0.945 0.0132 +P74 C8 H81C SINGLE n 1.092 0.0100 0.989 0.0113 +P74 C8 H82C SINGLE n 1.092 0.0100 0.989 0.0113 +P74 C10 H10 SINGLE n 1.092 0.0100 0.972 0.0186 +P74 C11 H111 SINGLE n 1.092 0.0100 0.978 0.0200 +P74 C11 H112 SINGLE n 1.092 0.0100 0.978 0.0200 +P74 C12 H121 SINGLE n 1.092 0.0100 0.976 0.0140 +P74 C12 H122 SINGLE n 1.092 0.0100 0.976 0.0140 +P74 C12 H123 SINGLE n 1.092 0.0100 0.976 0.0140 +P74 C13 H131 SINGLE n 1.092 0.0100 0.978 0.0200 +P74 C13 H132 SINGLE n 1.092 0.0100 0.978 0.0200 +P74 C14 H141 SINGLE n 1.092 0.0100 0.976 0.0140 +P74 C14 H142 SINGLE n 1.092 0.0100 0.976 0.0140 +P74 C14 H143 SINGLE n 1.092 0.0100 0.976 0.0140 +P74 C15 H151 SINGLE n 1.092 0.0100 0.989 0.0113 +P74 C15 H152 SINGLE n 1.092 0.0100 0.989 0.0113 +P74 C16 H161 SINGLE n 1.092 0.0100 0.973 0.0187 +P74 C16 H162 SINGLE n 1.092 0.0100 0.973 0.0187 +P74 C09 H091 SINGLE n 1.092 0.0100 0.972 0.0176 +P74 C09 H092 SINGLE n 1.092 0.0100 0.972 0.0176 +P74 C09 H093 SINGLE n 1.092 0.0100 0.972 0.0176 +P74 C17 H171 SINGLE n 1.092 0.0100 0.972 0.0176 +P74 C17 H172 SINGLE n 1.092 0.0100 0.972 0.0176 +P74 C17 H173 SINGLE n 1.092 0.0100 0.972 0.0176 +P74 C HC1 SINGLE n 1.092 0.0100 0.972 0.0176 +P74 C HC2 SINGLE n 1.092 0.0100 0.972 0.0176 +P74 C HC3 SINGLE n 1.092 0.0100 0.972 0.0176 loop_ _chem_comp_angle.comp_id @@ -173,130 +246,130 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -P74 C04 C01 C02 120.366 1.50 -P74 C04 C01 C3 120.366 1.50 -P74 C02 C01 C3 119.267 1.50 -P74 C01 C04 C05 177.148 2.11 -P74 C04 C05 C06 180.000 3.00 -P74 C05 C06 N 111.532 1.60 -P74 C05 C06 H061 109.370 1.50 -P74 C05 C06 H062 109.370 1.50 -P74 N C06 H061 109.150 1.50 -P74 N C06 H062 109.150 1.50 -P74 H061 C06 H062 107.977 1.50 -P74 C06 N C07 121.911 2.35 -P74 C06 N H 118.499 2.23 -P74 C07 N H 119.590 1.50 -P74 C2 C1 C3 121.449 1.71 -P74 C2 C1 C7 120.577 1.50 -P74 C3 C1 C7 117.974 1.50 -P74 C2 N1 C03 110.624 1.50 -P74 C2 N1 C16 110.624 1.50 -P74 C03 N1 C16 109.879 1.50 -P74 C7 O1 H1 120.000 3.00 -P74 C01 C02 C4 120.015 1.50 -P74 C01 C02 H02 119.873 1.50 -P74 C4 C02 H02 120.112 1.50 -P74 C1 C2 N1 112.957 1.50 -P74 C1 C2 H21C 109.061 1.50 -P74 C1 C2 H22C 109.061 1.50 -P74 N1 C2 H21C 108.958 1.50 -P74 N1 C2 H22C 108.958 1.50 -P74 H21C C2 H22C 107.841 1.50 -P74 C10 N2 C11 112.905 1.50 -P74 C10 N2 C13 112.905 1.50 -P74 C11 N2 C13 113.025 2.96 -P74 N1 C03 C8 111.032 1.50 -P74 N1 C03 H031 109.373 1.50 -P74 N1 C03 H032 109.373 1.50 -P74 C8 C03 H031 109.494 1.50 -P74 C8 C03 H032 109.494 1.50 -P74 H031 C03 H032 108.159 1.50 -P74 C01 C3 C1 121.099 1.50 -P74 C01 C3 H3 119.861 1.50 -P74 C1 C3 H3 119.040 1.50 -P74 C02 C4 C7 121.160 1.50 -P74 C02 C4 I2 120.083 1.50 -P74 C7 C4 I2 118.757 1.50 -P74 C1 C7 O1 119.758 3.00 -P74 C1 C7 C4 120.484 1.50 -P74 O1 C7 C4 119.758 3.00 -P74 C03 C8 C10 110.795 1.50 -P74 C03 C8 H81C 109.507 1.50 -P74 C03 C8 H82C 109.507 1.50 -P74 C10 C8 H81C 109.341 1.50 -P74 C10 C8 H82C 109.341 1.50 -P74 H81C C8 H82C 108.048 1.50 -P74 N2 C10 C8 114.485 2.28 -P74 N2 C10 C15 114.485 2.28 -P74 N2 C10 H10 106.228 1.50 -P74 C8 C10 C15 110.769 1.50 -P74 C8 C10 H10 107.655 1.50 -P74 C15 C10 H10 107.655 1.50 -P74 N2 C11 C12 114.065 1.62 -P74 N2 C11 H111 108.820 1.50 -P74 N2 C11 H112 108.820 1.50 -P74 C12 C11 H111 109.143 1.50 -P74 C12 C11 H112 109.143 1.50 -P74 H111 C11 H112 107.881 1.50 -P74 C11 C12 H121 109.510 1.50 -P74 C11 C12 H122 109.510 1.50 -P74 C11 C12 H123 109.510 1.50 -P74 H121 C12 H122 109.415 1.50 -P74 H121 C12 H123 109.415 1.50 -P74 H122 C12 H123 109.415 1.50 -P74 N2 C13 C14 114.065 1.62 -P74 N2 C13 H131 108.820 1.50 -P74 N2 C13 H132 108.820 1.50 -P74 C14 C13 H131 109.143 1.50 -P74 C14 C13 H132 109.143 1.50 -P74 H131 C13 H132 107.881 1.50 -P74 C13 C14 H141 109.510 1.50 -P74 C13 C14 H142 109.510 1.50 -P74 C13 C14 H143 109.510 1.50 -P74 H141 C14 H142 109.415 1.50 -P74 H141 C14 H143 109.415 1.50 -P74 H142 C14 H143 109.415 1.50 -P74 C10 C15 C16 110.795 1.50 -P74 C10 C15 H151 109.341 1.50 -P74 C10 C15 H152 109.341 1.50 -P74 C16 C15 H151 109.507 1.50 -P74 C16 C15 H152 109.507 1.50 -P74 H151 C15 H152 108.048 1.50 -P74 N1 C16 C15 111.032 1.50 -P74 N1 C16 H161 109.373 1.50 -P74 N1 C16 H162 109.373 1.50 -P74 C15 C16 H161 109.494 1.50 -P74 C15 C16 H162 109.494 1.50 -P74 H161 C16 H162 108.159 1.50 -P74 N C07 O01 109.814 1.50 -P74 N C07 O 124.563 1.50 -P74 O01 C07 O 125.623 1.50 -P74 C07 O01 C08 120.806 1.50 -P74 O01 C08 C09 107.315 3.00 -P74 O01 C08 C17 107.315 3.00 -P74 O01 C08 C 107.315 3.00 -P74 C09 C08 C17 111.547 1.50 -P74 C09 C08 C 111.547 1.50 -P74 C17 C08 C 111.547 1.50 -P74 C08 C09 H091 109.487 1.50 -P74 C08 C09 H092 109.487 1.50 -P74 C08 C09 H093 109.487 1.50 -P74 H091 C09 H092 109.441 1.50 -P74 H091 C09 H093 109.441 1.50 -P74 H092 C09 H093 109.441 1.50 -P74 C08 C17 H171 109.487 1.50 -P74 C08 C17 H172 109.487 1.50 -P74 C08 C17 H173 109.487 1.50 -P74 H171 C17 H172 109.441 1.50 -P74 H171 C17 H173 109.441 1.50 -P74 H172 C17 H173 109.441 1.50 -P74 C08 C HC1 109.487 1.50 -P74 C08 C HC2 109.487 1.50 -P74 C08 C HC3 109.487 1.50 -P74 HC1 C HC2 109.441 1.50 -P74 HC1 C HC3 109.441 1.50 -P74 HC2 C HC3 109.441 1.50 +P74 C04 C01 C02 120.644 1.67 +P74 C04 C01 C3 119.915 1.50 +P74 C02 C01 C3 119.441 1.50 +P74 C01 C04 C05 180.000 3.00 +P74 C04 C05 C06 180.000 3.00 +P74 C05 C06 N 111.971 2.90 +P74 C05 C06 H061 109.212 1.50 +P74 C05 C06 H062 109.212 1.50 +P74 N C06 H061 109.113 1.50 +P74 N C06 H062 109.113 1.50 +P74 H061 C06 H062 108.247 1.97 +P74 C06 N C07 122.159 1.50 +P74 C06 N H 118.727 1.50 +P74 C07 N H 119.114 3.00 +P74 C2 C1 C3 121.012 2.67 +P74 C2 C1 C7 120.723 1.50 +P74 C3 C1 C7 118.265 1.50 +P74 C2 N1 C03 110.531 1.50 +P74 C2 N1 C16 110.531 1.50 +P74 C03 N1 C16 109.985 1.50 +P74 C7 O1 H1 109.213 3.00 +P74 C01 C02 C4 119.477 1.50 +P74 C01 C02 H02 119.810 1.50 +P74 C4 C02 H02 120.713 3.00 +P74 C1 C2 N1 112.986 1.50 +P74 C1 C2 H21C 109.156 1.50 +P74 C1 C2 H22C 109.156 1.50 +P74 N1 C2 H21C 108.907 1.50 +P74 N1 C2 H22C 108.907 1.50 +P74 H21C C2 H22C 107.874 3.00 +P74 C10 N2 C11 112.879 2.26 +P74 C10 N2 C13 112.879 2.26 +P74 C11 N2 C13 111.336 3.00 +P74 N1 C03 C8 110.962 1.50 +P74 N1 C03 H031 109.362 1.50 +P74 N1 C03 H032 109.362 1.50 +P74 C8 C03 H031 109.461 1.50 +P74 C8 C03 H032 109.461 1.50 +P74 H031 C03 H032 108.220 1.50 +P74 C01 C3 C1 121.080 1.50 +P74 C01 C3 H3 119.834 1.50 +P74 C1 C3 H3 119.086 1.50 +P74 C02 C4 C7 121.308 1.50 +P74 C02 C4 I2 119.878 1.50 +P74 C7 C4 I2 118.814 1.50 +P74 C1 C7 O1 119.754 3.00 +P74 C1 C7 C4 120.428 1.63 +P74 O1 C7 C4 119.817 1.50 +P74 C03 C8 C10 110.411 1.50 +P74 C03 C8 H81C 109.588 1.50 +P74 C03 C8 H82C 109.588 1.50 +P74 C10 C8 H81C 109.360 1.50 +P74 C10 C8 H82C 109.360 1.50 +P74 H81C C8 H82C 108.077 1.50 +P74 N2 C10 C8 114.511 3.00 +P74 N2 C10 C15 114.511 3.00 +P74 N2 C10 H10 106.265 1.50 +P74 C8 C10 C15 110.630 1.50 +P74 C8 C10 H10 107.760 1.78 +P74 C15 C10 H10 107.760 1.78 +P74 N2 C11 C12 114.450 2.45 +P74 N2 C11 H111 108.760 1.50 +P74 N2 C11 H112 108.760 1.50 +P74 C12 C11 H111 108.986 1.50 +P74 C12 C11 H112 108.986 1.50 +P74 H111 C11 H112 107.842 1.50 +P74 C11 C12 H121 109.525 1.50 +P74 C11 C12 H122 109.525 1.50 +P74 C11 C12 H123 109.525 1.50 +P74 H121 C12 H122 109.405 1.50 +P74 H121 C12 H123 109.405 1.50 +P74 H122 C12 H123 109.405 1.50 +P74 N2 C13 C14 114.450 2.45 +P74 N2 C13 H131 108.760 1.50 +P74 N2 C13 H132 108.760 1.50 +P74 C14 C13 H131 108.986 1.50 +P74 C14 C13 H132 108.986 1.50 +P74 H131 C13 H132 107.842 1.50 +P74 C13 C14 H141 109.525 1.50 +P74 C13 C14 H142 109.525 1.50 +P74 C13 C14 H143 109.525 1.50 +P74 H141 C14 H142 109.405 1.50 +P74 H141 C14 H143 109.405 1.50 +P74 H142 C14 H143 109.405 1.50 +P74 C10 C15 C16 110.411 1.50 +P74 C10 C15 H151 109.360 1.50 +P74 C10 C15 H152 109.360 1.50 +P74 C16 C15 H151 109.588 1.50 +P74 C16 C15 H152 109.588 1.50 +P74 H151 C15 H152 108.077 1.50 +P74 N1 C16 C15 110.962 1.50 +P74 N1 C16 H161 109.362 1.50 +P74 N1 C16 H162 109.362 1.50 +P74 C15 C16 H161 109.461 1.50 +P74 C15 C16 H162 109.461 1.50 +P74 H161 C16 H162 108.220 1.50 +P74 N C07 O01 109.890 1.50 +P74 N C07 O 124.568 1.50 +P74 O01 C07 O 125.542 1.50 +P74 C07 O01 C08 120.869 1.50 +P74 O01 C08 C09 107.310 3.00 +P74 O01 C08 C17 107.310 3.00 +P74 O01 C08 C 107.310 3.00 +P74 C09 C08 C17 111.556 1.74 +P74 C09 C08 C 111.556 1.74 +P74 C17 C08 C 111.556 1.74 +P74 C08 C09 H091 109.498 1.50 +P74 C08 C09 H092 109.498 1.50 +P74 C08 C09 H093 109.498 1.50 +P74 H091 C09 H092 109.423 1.92 +P74 H091 C09 H093 109.423 1.92 +P74 H092 C09 H093 109.423 1.92 +P74 C08 C17 H171 109.498 1.50 +P74 C08 C17 H172 109.498 1.50 +P74 C08 C17 H173 109.498 1.50 +P74 H171 C17 H172 109.423 1.92 +P74 H171 C17 H173 109.423 1.92 +P74 H172 C17 H173 109.423 1.92 +P74 C08 C HC1 109.498 1.50 +P74 C08 C HC2 109.498 1.50 +P74 C08 C HC3 109.498 1.50 +P74 HC1 C HC2 109.423 1.92 +P74 HC1 C HC3 109.423 1.92 +P74 HC2 C HC3 109.423 1.92 loop_ _chem_comp_tor.comp_id @@ -308,36 +381,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -P74 other_tor_1 C05 C04 C01 C02 90.000 10.0 1 -P74 const_23 C04 C01 C3 C1 180.000 10.0 2 -P74 const_sp2_sp2_3 C04 C01 C02 C4 180.000 5.0 2 -P74 sp3_sp3_61 C8 C10 N2 C11 180.000 10.0 3 -P74 sp3_sp3_65 C12 C11 N2 C13 -60.000 10.0 3 -P74 sp3_sp3_70 C14 C13 N2 C11 180.000 10.0 3 -P74 sp3_sp3_7 N1 C03 C8 C10 -60.000 10.0 3 -P74 const_12 I2 C4 C7 O1 0.000 10.0 2 -P74 sp3_sp3_22 N2 C10 C8 C03 180.000 10.0 3 -P74 sp3_sp3_28 N2 C10 C15 C16 180.000 10.0 3 -P74 sp3_sp3_76 N2 C11 C12 H121 180.000 10.0 3 -P74 sp3_sp3_85 N2 C13 C14 H141 180.000 10.0 3 -P74 other_tor_3 C01 C04 C05 C06 180.000 10.0 1 -P74 sp3_sp3_34 C10 C15 C16 N1 60.000 10.0 3 -P74 sp2_sp2_7 N C07 O01 C08 180.000 5.0 2 -P74 sp3_sp3_94 C09 C08 O01 C07 180.000 10.0 3 -P74 sp3_sp3_97 O01 C08 C09 H091 180.000 10.0 3 -P74 sp3_sp3_109 O01 C08 C17 H171 60.000 10.0 3 -P74 sp3_sp3_115 HC1 C C08 O01 180.000 10.0 3 -P74 sp3_sp3_43 C04 C05 C06 N 180.000 10.0 3 -P74 sp2_sp3_2 C07 N C06 C05 120.000 10.0 6 -P74 sp2_sp2_1 O01 C07 N C06 180.000 5.0 2 -P74 const_19 C2 C1 C3 C01 180.000 10.0 2 -P74 const_16 C2 C1 C7 O1 0.000 10.0 2 -P74 sp2_sp3_8 C3 C1 C2 N1 -90.000 10.0 6 -P74 sp3_sp3_2 C8 C03 N1 C2 180.000 10.0 3 -P74 sp3_sp3_53 C15 C16 N1 C2 -60.000 10.0 3 -P74 sp3_sp3_47 C1 C2 N1 C03 -60.000 10.0 3 -P74 sp2_sp2_5 C1 C7 O1 H1 180.000 5.0 2 -P74 const_sp2_sp2_6 C01 C02 C4 I2 180.000 5.0 2 +P74 const_0 C04 C01 C3 C1 180.000 0.0 1 +P74 const_1 C04 C01 C02 C4 180.000 0.0 1 +P74 sp3_sp3_1 C8 C10 N2 C11 180.000 10.0 3 +P74 sp3_sp3_2 C12 C11 N2 C13 -60.000 10.0 3 +P74 sp3_sp3_3 C14 C13 N2 C11 180.000 10.0 3 +P74 sp3_sp3_4 N1 C03 C8 C10 -60.000 10.0 3 +P74 const_2 I2 C4 C7 O1 0.000 0.0 1 +P74 sp3_sp3_5 N2 C10 C8 C03 180.000 10.0 3 +P74 sp3_sp3_6 N2 C10 C15 C16 180.000 10.0 3 +P74 sp3_sp3_7 N2 C11 C12 H121 180.000 10.0 3 +P74 sp3_sp3_8 N2 C13 C14 H141 180.000 10.0 3 +P74 sp3_sp3_9 C10 C15 C16 N1 60.000 10.0 3 +P74 sp2_sp2_1 N C07 O01 C08 180.000 5.0 2 +P74 sp2_sp3_1 C09 C08 O01 C07 180.000 20.0 3 +P74 sp3_sp3_10 O01 C08 C09 H091 180.000 10.0 3 +P74 sp3_sp3_11 O01 C08 C17 H171 60.000 10.0 3 +P74 sp3_sp3_12 HC1 C C08 O01 180.000 10.0 3 +P74 sp2_sp3_2 C07 N C06 C05 120.000 20.0 6 +P74 sp2_sp2_2 O01 C07 N C06 180.000 5.0 2 +P74 const_3 C2 C1 C3 C01 180.000 0.0 1 +P74 const_4 C2 C1 C7 O1 0.000 0.0 1 +P74 sp2_sp3_3 C3 C1 C2 N1 -90.000 20.0 6 +P74 sp3_sp3_13 C8 C03 N1 C2 180.000 10.0 3 +P74 sp3_sp3_14 C15 C16 N1 C2 -60.000 10.0 3 +P74 sp3_sp3_15 C1 C2 N1 C03 -60.000 10.0 3 +P74 sp2_sp2_3 C1 C7 O1 H1 180.000 5.0 2 +P74 const_5 C01 C02 C4 I2 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -347,9 +417,9 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -P74 chir_1 N1 C2 C03 C16 both -P74 chir_2 N2 C10 C11 C13 both -P74 chir_3 C10 N2 C8 C15 both +P74 chir_1 N1 C2 C03 C16 both +P74 chir_2 N2 C10 C11 C13 both +P74 chir_3 C10 N2 C8 C15 both P74 chir_4 C08 O01 C09 C17 both loop_ @@ -360,44 +430,62 @@ _chem_comp_plane_atom.dist_esd P74 plan-1 C01 0.020 P74 plan-1 C02 0.020 P74 plan-1 C04 0.020 -P74 plan-1 C1 0.020 -P74 plan-1 C2 0.020 -P74 plan-1 C3 0.020 -P74 plan-1 C4 0.020 -P74 plan-1 C7 0.020 +P74 plan-1 C1 0.020 +P74 plan-1 C2 0.020 +P74 plan-1 C3 0.020 +P74 plan-1 C4 0.020 +P74 plan-1 C7 0.020 P74 plan-1 H02 0.020 -P74 plan-1 H3 0.020 -P74 plan-1 I2 0.020 -P74 plan-1 O1 0.020 +P74 plan-1 H3 0.020 +P74 plan-1 I2 0.020 +P74 plan-1 O1 0.020 P74 plan-2 C06 0.020 P74 plan-2 C07 0.020 -P74 plan-2 H 0.020 -P74 plan-2 N 0.020 +P74 plan-2 H 0.020 +P74 plan-2 N 0.020 P74 plan-3 C07 0.020 -P74 plan-3 N 0.020 -P74 plan-3 O 0.020 +P74 plan-3 N 0.020 +P74 plan-3 O 0.020 P74 plan-3 O01 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +P74 ring-1 C01 YES +P74 ring-1 C1 YES +P74 ring-1 C02 YES +P74 ring-1 C3 YES +P74 ring-1 C4 YES +P74 ring-1 C7 YES +P74 ring-2 N1 NO +P74 ring-2 C03 NO +P74 ring-2 C8 NO +P74 ring-2 C10 NO +P74 ring-2 C15 NO +P74 ring-2 C16 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -P74 SMILES ACDLabs 12.01 O=C(OC(C)(C)C)NCC#Cc1cc(c(O)c(I)c1)CN2CCC(N(CC)CC)CC2 -P74 InChI InChI 1.03 InChI=1S/C24H36IN3O3/c1-6-28(7-2)20-10-13-27(14-11-20)17-19-15-18(16-21(25)22(19)29)9-8-12-26-23(30)31-24(3,4)5/h15-16,20,29H,6-7,10-14,17H2,1-5H3,(H,26,30) -P74 InChIKey InChI 1.03 FCYRMDPXMJYHRX-UHFFFAOYSA-N -P74 SMILES_CANONICAL CACTVS 3.385 CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCNC(=O)OC(C)(C)C -P74 SMILES CACTVS 3.385 CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCNC(=O)OC(C)(C)C -P74 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCNC(=O)OC(C)(C)C -P74 SMILES "OpenEye OEToolkits" 1.9.2 CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCNC(=O)OC(C)(C)C +P74 SMILES ACDLabs 12.01 "O=C(OC(C)(C)C)NCC#Cc1cc(c(O)c(I)c1)CN2CCC(N(CC)CC)CC2" +P74 InChI InChI 1.03 "InChI=1S/C24H36IN3O3/c1-6-28(7-2)20-10-13-27(14-11-20)17-19-15-18(16-21(25)22(19)29)9-8-12-26-23(30)31-24(3,4)5/h15-16,20,29H,6-7,10-14,17H2,1-5H3,(H,26,30)" +P74 InChIKey InChI 1.03 FCYRMDPXMJYHRX-UHFFFAOYSA-N +P74 SMILES_CANONICAL CACTVS 3.385 "CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCNC(=O)OC(C)(C)C" +P74 SMILES CACTVS 3.385 "CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCNC(=O)OC(C)(C)C" +P74 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCNC(=O)OC(C)(C)C" +P74 SMILES "OpenEye OEToolkits" 1.9.2 "CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCNC(=O)OC(C)(C)C" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -P74 acedrg 243 "dictionary generator" -P74 acedrg_database 11 "data source" -P74 rdkit 2017.03.2 "Chemoinformatics tool" -P74 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +P74 acedrg 326 "dictionary generator" +P74 acedrg_database 12 "data source" +P74 rdkit 2023.03.3 "Chemoinformatics tool" +P74 servalcat 0.4.120 'optimization tool' diff --git a/p/P76.cif b/p/P76.cif index 9d395e568..811671b0a 100644 --- a/p/P76.cif +++ b/p/P76.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,147 +7,212 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -P76 P76 N-[(1S,2R)-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-[4-(phenylethynyl)phenyl]piperidine-1-carboxamide NON-POLYMER 58 31 . -# +P76 P76 "N-[(1S,2R)-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-[4-(phenylethynyl)phenyl]piperidine-1-carboxamide" NON-POLYMER 58 31 . + data_comp_P76 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -P76 N1 N NH1 0 -6.615 20.813 -3.859 -P76 C2 C CH1 0 -5.515 21.368 -3.079 -P76 C3 C C 0 -5.283 22.842 -3.442 -P76 O4 O O 0 -5.579 23.270 -4.557 -P76 N5 N NH1 0 -4.747 23.582 -2.489 -P76 O6 O OH1 0 -4.507 24.935 -2.701 -P76 C7 C C 0 -7.353 19.774 -3.459 -P76 O8 O O 0 -6.989 19.076 -2.505 -P76 N9 N NR6 0 -8.597 19.574 -4.031 -P76 C10 C CH2 0 -9.393 20.566 -4.773 -P76 C11 C CH2 0 -9.630 20.102 -6.196 -P76 C12 C CH1 0 -10.349 18.757 -6.204 -P76 C13 C CH2 0 -9.539 17.753 -5.391 -P76 C14 C CH2 0 -9.279 18.270 -3.988 -P76 C15 C CR6 0 -10.681 18.263 -7.599 -P76 C16 C CR16 0 -11.995 17.999 -7.975 -P76 C17 C CR16 0 -12.304 17.545 -9.252 -P76 C18 C CR6 0 -11.294 17.341 -10.194 -P76 C19 C CR16 0 -9.974 17.603 -9.822 -P76 C20 C CR16 0 -9.680 18.056 -8.542 -P76 C21 C CSP 0 -11.608 16.872 -11.515 -P76 C22 C CSP 0 -11.929 16.512 -12.610 -P76 C23 C CR6 0 -12.378 16.080 -13.905 -P76 C24 C CR16 0 -11.463 15.857 -14.938 -P76 C25 C CR16 0 -11.903 15.441 -16.185 -P76 C26 C CR16 0 -13.249 15.242 -16.420 -P76 C27 C CR16 0 -14.164 15.460 -15.408 -P76 C28 C CR16 0 -13.737 15.876 -14.156 -P76 C29 C CH1 0 -4.229 20.533 -3.235 -P76 C30 C CH3 0 -3.657 20.573 -4.637 -P76 O31 O OH1 0 -3.251 21.013 -2.311 -P76 HN1 H H 0 -6.748 21.139 -4.652 -P76 H2 H H 0 -5.777 21.339 -2.122 -P76 HN5 H H 0 -4.522 23.256 -1.708 -P76 HO6 H H 0 -3.782 25.009 -3.171 -P76 H10 H H 0 -10.253 20.684 -4.328 -P76 H10A H H 0 -8.942 21.431 -4.782 -P76 H11 H H 0 -8.777 20.017 -6.655 -P76 H11A H H 0 -10.167 20.760 -6.667 -P76 H12 H H 0 -11.212 18.887 -5.730 -P76 H13 H H 0 -8.692 17.587 -5.836 -P76 H13A H H 0 -10.026 16.913 -5.340 -P76 H14 H H 0 -10.128 18.364 -3.517 -P76 H14A H H 0 -8.738 17.618 -3.504 -P76 H16 H H 0 -12.685 18.130 -7.357 -P76 H17 H H 0 -13.201 17.375 -9.481 -P76 H19 H H 0 -9.277 17.472 -10.442 -P76 H20 H H 0 -8.790 18.228 -8.308 -P76 H24 H H 0 -10.544 15.990 -14.786 -P76 H25 H H 0 -11.278 15.292 -16.877 -P76 H26 H H 0 -13.544 14.959 -17.270 -P76 H27 H H 0 -15.085 15.324 -15.568 -P76 H28 H H 0 -14.367 16.022 -13.472 -P76 H29 H H 0 -4.441 19.597 -3.010 -P76 H30 H H 0 -3.103 19.785 -4.784 -P76 H30A H H 0 -3.113 21.374 -4.745 -P76 H30B H H 0 -4.381 20.584 -5.288 -P76 HO31 H H 0 -2.614 20.456 -2.256 +P76 N1 N1 N NH1 0 -6.615 20.864 -3.699 +P76 C2 C2 C CH1 0 -5.524 21.400 -2.888 +P76 C3 C3 C C 0 -5.395 22.919 -3.086 +P76 O4 O4 O O 0 -5.620 23.428 -4.192 +P76 N5 N5 N NH1 0 -5.032 23.620 -2.024 +P76 O6 O6 O OH1 0 -4.911 25.002 -2.119 +P76 C7 C7 C C 0 -7.448 19.831 -3.388 +P76 O8 O8 O O 0 -7.173 19.147 -2.391 +P76 N9 N9 N NH0 0 -8.627 19.600 -4.054 +P76 C10 C10 C CH2 0 -9.357 20.586 -4.870 +P76 C11 C11 C CH2 0 -9.559 20.082 -6.296 +P76 C12 C12 C CH1 0 -10.299 18.732 -6.306 +P76 C13 C13 C CH2 0 -9.516 17.732 -5.436 +P76 C14 C14 C CH2 0 -9.275 18.275 -4.028 +P76 C15 C15 C CR6 0 -10.655 18.223 -7.701 +P76 C16 C16 C CR16 0 -11.989 18.062 -8.071 +P76 C17 C17 C CR16 0 -12.343 17.605 -9.327 +P76 C18 C18 C CR6 0 -11.370 17.289 -10.269 +P76 C19 C19 C CR16 0 -10.033 17.448 -9.913 +P76 C20 C20 C CR16 0 -9.686 17.905 -8.654 +P76 C21 C21 C CSP 0 -11.737 16.817 -11.574 +P76 C22 C22 C CSP 0 -12.049 16.438 -12.665 +P76 C23 C23 C CR6 0 -12.420 15.995 -13.980 +P76 C24 C24 C CR16 0 -11.452 15.820 -14.965 +P76 C25 C25 C CR16 0 -11.814 15.395 -16.230 +P76 C26 C26 C CR16 0 -13.134 15.142 -16.527 +P76 C27 C27 C CR16 0 -14.099 15.312 -15.563 +P76 C28 C28 C CR16 0 -13.752 15.737 -14.293 +P76 C29 C29 C CH1 0 -4.177 20.673 -3.114 +P76 C30 C30 C CH3 0 -3.666 20.633 -4.540 +P76 O31 O31 O OH1 0 -3.198 21.261 -2.255 +P76 HN1 HN1 H H 0 -6.680 21.228 -4.491 +P76 H2 H2 H H 0 -5.769 21.261 -1.938 +P76 HN5 HN5 H H 0 -4.849 23.274 -1.234 +P76 HO6 HO6 H H 0 -5.707 25.355 -2.090 +P76 H10 H10 H H 0 -8.866 21.436 -4.897 +P76 H10A H10A H H 0 -10.235 20.765 -4.460 +P76 H11 H11 H H 0 -8.690 19.984 -6.733 +P76 H11A H11A H H 0 -10.078 20.739 -6.801 +P76 H12 H12 H H 0 -11.168 18.883 -5.849 +P76 H13 H13 H H 0 -8.657 17.534 -5.858 +P76 H13A H13A H H 0 -10.019 16.897 -5.376 +P76 H14 H14 H H 0 -10.135 18.341 -3.553 +P76 H14A H14A H H 0 -8.714 17.633 -3.538 +P76 H16 H16 H H 0 -12.665 18.267 -7.453 +P76 H17 H17 H H 0 -13.255 17.506 -9.546 +P76 H19 H19 H H 0 -9.356 17.240 -10.535 +P76 H20 H20 H H 0 -8.779 18.003 -8.436 +P76 H24 H24 H H 0 -10.546 15.991 -14.769 +P76 H25 H25 H H 0 -11.152 15.278 -16.893 +P76 H26 H26 H H 0 -13.376 14.852 -17.392 +P76 H27 H27 H H 0 -15.005 15.138 -15.769 +P76 H28 H28 H H 0 -14.420 15.851 -13.637 +P76 H29 H29 H H 0 -4.325 19.739 -2.827 +P76 H30 H30 H H 0 -2.819 20.156 -4.567 +P76 H30A H30A H H 0 -3.535 21.539 -4.867 +P76 H30B H30B H H 0 -4.311 20.175 -5.105 +P76 HO31 HO31 H H 0 -2.486 20.769 -2.194 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +P76 N1 N(CN[6]O)(CCCH)(H) +P76 C2 C(CCHO)(CNO)(NCH)(H) +P76 C3 C(CCHN)(NHO)(O) +P76 O4 O(CCN) +P76 N5 N(CCO)(OH)(H) +P76 O6 O(NCH)(H) +P76 C7 C(N[6]C[6]2)(NCH)(O) +P76 O8 O(CN[6]N) +P76 N9 N[6](C[6]C[6]HH)2(CNO){1|C<4>,4|H<1>} +P76 C10 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,3|H<1>} +P76 C11 C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>,3|C<3>} +P76 C12 C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(H){1|N<3>,2|C<3>,6|H<1>} +P76 C13 C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>,3|C<3>} +P76 C14 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,3|H<1>} +P76 C15 C[6a](C[6a]C[6a]H)2(C[6]C[6]2H){1|C<3>,2|C<4>,6|H<1>} +P76 C16 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,2|C<4>,2|H<1>} +P76 C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +P76 C18 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +P76 C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +P76 C20 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,2|C<4>,2|H<1>} +P76 C21 C(C[6a]C[6a]2)(CC[6a]) +P76 C22 C(C[6a]C[6a]2)(CC[6a]) +P76 C23 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +P76 C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +P76 C25 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +P76 C26 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +P76 C27 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +P76 C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +P76 C29 C(CCHN)(CH3)(OH)(H) +P76 C30 C(CCHO)(H)3 +P76 O31 O(CCCH)(H) +P76 HN1 H(NCC) +P76 H2 H(CCCN) +P76 HN5 H(NCO) +P76 HO6 H(ON) +P76 H10 H(C[6]C[6]N[6]H) +P76 H10A H(C[6]C[6]N[6]H) +P76 H11 H(C[6]C[6]2H) +P76 H11A H(C[6]C[6]2H) +P76 H12 H(C[6]C[6a]C[6]2) +P76 H13 H(C[6]C[6]2H) +P76 H13A H(C[6]C[6]2H) +P76 H14 H(C[6]C[6]N[6]H) +P76 H14A H(C[6]C[6]N[6]H) +P76 H16 H(C[6a]C[6a]2) +P76 H17 H(C[6a]C[6a]2) +P76 H19 H(C[6a]C[6a]2) +P76 H20 H(C[6a]C[6a]2) +P76 H24 H(C[6a]C[6a]2) +P76 H25 H(C[6a]C[6a]2) +P76 H26 H(C[6a]C[6a]2) +P76 H27 H(C[6a]C[6a]2) +P76 H28 H(C[6a]C[6a]2) +P76 H29 H(CCCO) +P76 H30 H(CCHH) +P76 H30A H(CCHH) +P76 H30B H(CCHH) +P76 HO31 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -P76 N1 C7 SINGLE n 1.308 0.0200 1.308 0.0200 -P76 N1 C2 SINGLE n 1.453 0.0100 1.453 0.0100 -P76 C2 C29 SINGLE n 1.539 0.0100 1.539 0.0100 -P76 C2 C3 SINGLE n 1.532 0.0100 1.532 0.0100 -P76 C3 O4 DOUBLE n 1.229 0.0102 1.229 0.0102 -P76 C3 N5 SINGLE n 1.318 0.0100 1.318 0.0100 -P76 N5 O6 SINGLE n 1.389 0.0110 1.389 0.0110 -P76 C7 N9 SINGLE n 1.374 0.0100 1.374 0.0100 -P76 C7 O8 DOUBLE n 1.231 0.0162 1.231 0.0162 -P76 N9 C10 SINGLE n 1.466 0.0100 1.466 0.0100 -P76 N9 C14 SINGLE n 1.466 0.0100 1.466 0.0100 -P76 C10 C11 SINGLE n 1.513 0.0128 1.513 0.0128 -P76 C11 C12 SINGLE n 1.524 0.0100 1.524 0.0100 -P76 C12 C15 SINGLE n 1.515 0.0100 1.515 0.0100 -P76 C12 C13 SINGLE n 1.524 0.0100 1.524 0.0100 -P76 C13 C14 SINGLE n 1.513 0.0128 1.513 0.0128 -P76 C15 C20 SINGLE y 1.387 0.0100 1.387 0.0100 -P76 C15 C16 DOUBLE y 1.387 0.0100 1.387 0.0100 -P76 C16 C17 SINGLE y 1.386 0.0100 1.386 0.0100 -P76 C17 C18 DOUBLE y 1.393 0.0105 1.393 0.0105 -P76 C18 C21 SINGLE n 1.437 0.0100 1.437 0.0100 -P76 C18 C19 SINGLE y 1.393 0.0105 1.393 0.0105 -P76 C19 C20 DOUBLE y 1.386 0.0100 1.386 0.0100 -P76 C21 C22 TRIPLE n 1.196 0.0181 1.196 0.0181 -P76 C22 C23 SINGLE n 1.437 0.0100 1.437 0.0100 -P76 C23 C28 SINGLE y 1.393 0.0111 1.393 0.0111 -P76 C23 C24 DOUBLE y 1.393 0.0111 1.393 0.0111 -P76 C24 C25 SINGLE y 1.383 0.0100 1.383 0.0100 -P76 C25 C26 DOUBLE y 1.376 0.0124 1.376 0.0124 -P76 C26 C27 SINGLE y 1.376 0.0135 1.376 0.0135 -P76 C27 C28 DOUBLE y 1.383 0.0100 1.383 0.0100 -P76 C29 C30 SINGLE n 1.513 0.0100 1.513 0.0100 -P76 C29 O31 SINGLE n 1.428 0.0100 1.428 0.0100 -P76 N1 HN1 SINGLE n 1.016 0.0100 0.869 0.0200 -P76 C2 H2 SINGLE n 1.089 0.0100 0.991 0.0200 -P76 N5 HN5 SINGLE n 1.016 0.0100 0.875 0.0200 -P76 O6 HO6 SINGLE n 0.970 0.0120 0.867 0.0200 -P76 C10 H10 SINGLE n 1.089 0.0100 0.976 0.0118 -P76 C10 H10A SINGLE n 1.089 0.0100 0.976 0.0118 -P76 C11 H11 SINGLE n 1.089 0.0100 0.972 0.0100 -P76 C11 H11A SINGLE n 1.089 0.0100 0.972 0.0100 -P76 C12 H12 SINGLE n 1.089 0.0100 0.993 0.0119 -P76 C13 H13 SINGLE n 1.089 0.0100 0.972 0.0100 -P76 C13 H13A SINGLE n 1.089 0.0100 0.972 0.0100 -P76 C14 H14 SINGLE n 1.089 0.0100 0.976 0.0118 -P76 C14 H14A SINGLE n 1.089 0.0100 0.976 0.0118 -P76 C16 H16 SINGLE n 1.082 0.0130 0.936 0.0166 -P76 C17 H17 SINGLE n 1.082 0.0130 0.941 0.0168 -P76 C19 H19 SINGLE n 1.082 0.0130 0.941 0.0168 -P76 C20 H20 SINGLE n 1.082 0.0130 0.936 0.0166 -P76 C24 H24 SINGLE n 1.082 0.0130 0.941 0.0168 -P76 C25 H25 SINGLE n 1.082 0.0130 0.944 0.0150 -P76 C26 H26 SINGLE n 1.082 0.0130 0.944 0.0161 -P76 C27 H27 SINGLE n 1.082 0.0130 0.944 0.0150 -P76 C28 H28 SINGLE n 1.082 0.0130 0.941 0.0168 -P76 C29 H29 SINGLE n 1.089 0.0100 0.987 0.0200 -P76 C30 H30 SINGLE n 1.089 0.0100 0.974 0.0145 -P76 C30 H30A SINGLE n 1.089 0.0100 0.974 0.0145 -P76 C30 H30B SINGLE n 1.089 0.0100 0.974 0.0145 -P76 O31 HO31 SINGLE n 0.970 0.0120 0.848 0.0200 +P76 N1 C7 SINGLE n 1.343 0.0140 1.343 0.0140 +P76 N1 C2 SINGLE n 1.454 0.0100 1.454 0.0100 +P76 C2 C29 SINGLE n 1.540 0.0100 1.540 0.0100 +P76 C2 C3 SINGLE n 1.528 0.0111 1.528 0.0111 +P76 C3 O4 DOUBLE n 1.235 0.0159 1.235 0.0159 +P76 C3 N5 SINGLE n 1.318 0.0100 1.318 0.0100 +P76 N5 O6 SINGLE n 1.389 0.0140 1.389 0.0140 +P76 C7 N9 SINGLE n 1.347 0.0129 1.347 0.0129 +P76 C7 O8 DOUBLE n 1.230 0.0152 1.230 0.0152 +P76 N9 C10 SINGLE n 1.460 0.0100 1.460 0.0100 +P76 N9 C14 SINGLE n 1.460 0.0100 1.460 0.0100 +P76 C10 C11 SINGLE n 1.520 0.0100 1.520 0.0100 +P76 C11 C12 SINGLE n 1.531 0.0100 1.531 0.0100 +P76 C12 C15 SINGLE n 1.518 0.0100 1.518 0.0100 +P76 C12 C13 SINGLE n 1.531 0.0100 1.531 0.0100 +P76 C13 C14 SINGLE n 1.520 0.0100 1.520 0.0100 +P76 C15 C20 SINGLE y 1.391 0.0100 1.391 0.0100 +P76 C15 C16 DOUBLE y 1.391 0.0100 1.391 0.0100 +P76 C16 C17 SINGLE y 1.383 0.0100 1.383 0.0100 +P76 C17 C18 DOUBLE y 1.393 0.0121 1.393 0.0121 +P76 C18 C21 SINGLE n 1.436 0.0111 1.436 0.0111 +P76 C18 C19 SINGLE y 1.393 0.0121 1.393 0.0121 +P76 C19 C20 DOUBLE y 1.383 0.0100 1.383 0.0100 +P76 C21 C22 TRIPLE n 1.196 0.0158 1.196 0.0158 +P76 C22 C23 SINGLE n 1.436 0.0111 1.436 0.0111 +P76 C23 C28 SINGLE y 1.392 0.0124 1.392 0.0124 +P76 C23 C24 DOUBLE y 1.392 0.0124 1.392 0.0124 +P76 C24 C25 SINGLE y 1.383 0.0124 1.383 0.0124 +P76 C25 C26 DOUBLE y 1.376 0.0151 1.376 0.0151 +P76 C26 C27 SINGLE y 1.375 0.0170 1.375 0.0170 +P76 C27 C28 DOUBLE y 1.383 0.0124 1.383 0.0124 +P76 C29 C30 SINGLE n 1.508 0.0116 1.508 0.0116 +P76 C29 O31 SINGLE n 1.426 0.0100 1.426 0.0100 +P76 N1 HN1 SINGLE n 1.013 0.0120 0.876 0.0200 +P76 C2 H2 SINGLE n 1.092 0.0100 0.991 0.0200 +P76 N5 HN5 SINGLE n 1.013 0.0120 0.878 0.0200 +P76 O6 HO6 SINGLE n 0.972 0.0180 0.871 0.0200 +P76 C10 H10 SINGLE n 1.092 0.0100 0.984 0.0107 +P76 C10 H10A SINGLE n 1.092 0.0100 0.984 0.0107 +P76 C11 H11 SINGLE n 1.092 0.0100 0.977 0.0106 +P76 C11 H11A SINGLE n 1.092 0.0100 0.977 0.0106 +P76 C12 H12 SINGLE n 1.092 0.0100 0.992 0.0107 +P76 C13 H13 SINGLE n 1.092 0.0100 0.977 0.0106 +P76 C13 H13A SINGLE n 1.092 0.0100 0.977 0.0106 +P76 C14 H14 SINGLE n 1.092 0.0100 0.984 0.0107 +P76 C14 H14A SINGLE n 1.092 0.0100 0.984 0.0107 +P76 C16 H16 SINGLE n 1.085 0.0150 0.938 0.0132 +P76 C17 H17 SINGLE n 1.085 0.0150 0.943 0.0163 +P76 C19 H19 SINGLE n 1.085 0.0150 0.943 0.0163 +P76 C20 H20 SINGLE n 1.085 0.0150 0.938 0.0132 +P76 C24 H24 SINGLE n 1.085 0.0150 0.943 0.0163 +P76 C25 H25 SINGLE n 1.085 0.0150 0.945 0.0183 +P76 C26 H26 SINGLE n 1.085 0.0150 0.944 0.0170 +P76 C27 H27 SINGLE n 1.085 0.0150 0.945 0.0183 +P76 C28 H28 SINGLE n 1.085 0.0150 0.943 0.0163 +P76 C29 H29 SINGLE n 1.092 0.0100 0.988 0.0200 +P76 C30 H30 SINGLE n 1.092 0.0100 0.972 0.0156 +P76 C30 H30A SINGLE n 1.092 0.0100 0.972 0.0156 +P76 C30 H30B SINGLE n 1.092 0.0100 0.972 0.0156 +P76 O31 HO31 SINGLE n 0.972 0.0180 0.864 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -156,109 +220,110 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -P76 C7 N1 C2 122.098 1.69 -P76 C7 N1 HN1 118.955 2.02 -P76 C2 N1 HN1 118.947 1.91 -P76 N1 C2 C29 111.308 2.28 -P76 N1 C2 C3 110.342 2.62 -P76 N1 C2 H2 108.209 1.50 -P76 C29 C2 C3 111.511 2.91 -P76 C29 C2 H2 108.179 1.50 -P76 C3 C2 H2 108.061 1.50 -P76 C2 C3 O4 120.878 1.50 -P76 C2 C3 N5 115.173 1.50 -P76 O4 C3 N5 123.949 1.50 -P76 C3 N5 O6 120.051 1.50 -P76 C3 N5 HN5 122.120 2.48 -P76 O6 N5 HN5 117.829 2.59 -P76 N5 O6 HO6 108.051 2.18 -P76 N1 C7 N9 117.254 1.50 -P76 N1 C7 O8 121.908 2.56 -P76 N9 C7 O8 120.838 1.50 -P76 C7 N9 C10 123.453 3.00 -P76 C7 N9 C14 123.453 3.00 -P76 C10 N9 C14 113.094 1.50 -P76 N9 C10 C11 110.373 1.50 -P76 N9 C10 H10 109.577 1.50 -P76 N9 C10 H10A 109.577 1.50 -P76 C11 C10 H10 109.525 1.50 -P76 C11 C10 H10A 109.525 1.50 -P76 H10 C10 H10A 108.159 1.50 -P76 C10 C11 C12 111.074 1.50 -P76 C10 C11 H11 109.334 1.50 -P76 C10 C11 H11A 109.334 1.50 -P76 C12 C11 H11 109.294 1.50 -P76 C12 C11 H11A 109.294 1.50 -P76 H11 C11 H11A 108.150 1.50 -P76 C11 C12 C15 112.714 2.22 -P76 C11 C12 C13 109.609 1.50 -P76 C11 C12 H12 107.433 1.50 -P76 C15 C12 C13 112.714 2.22 -P76 C15 C12 H12 106.868 1.86 -P76 C13 C12 H12 107.433 1.50 -P76 C12 C13 C14 111.074 1.50 -P76 C12 C13 H13 109.294 1.50 -P76 C12 C13 H13A 109.294 1.50 -P76 C14 C13 H13 109.334 1.50 -P76 C14 C13 H13A 109.334 1.50 -P76 H13 C13 H13A 108.150 1.50 -P76 N9 C14 C13 110.373 1.50 -P76 N9 C14 H14 109.577 1.50 -P76 N9 C14 H14A 109.577 1.50 -P76 C13 C14 H14 109.525 1.50 -P76 C13 C14 H14A 109.525 1.50 -P76 H14 C14 H14A 108.159 1.50 -P76 C12 C15 C20 120.964 1.50 -P76 C12 C15 C16 120.964 1.50 -P76 C20 C15 C16 118.071 1.50 -P76 C15 C16 C17 121.253 1.50 -P76 C15 C16 H16 119.287 1.50 -P76 C17 C16 H16 119.461 1.50 -P76 C16 C17 C18 120.412 1.50 -P76 C16 C17 H17 119.690 1.50 -P76 C18 C17 H17 119.898 1.50 -P76 C17 C18 C21 120.700 1.50 -P76 C17 C18 C19 118.599 1.50 -P76 C21 C18 C19 120.700 1.50 -P76 C18 C19 C20 120.412 1.50 -P76 C18 C19 H19 119.898 1.50 -P76 C20 C19 H19 119.690 1.50 -P76 C15 C20 C19 121.253 1.50 -P76 C15 C20 H20 119.287 1.50 -P76 C19 C20 H20 119.461 1.50 -P76 C18 C21 C22 177.489 1.61 -P76 C21 C22 C23 177.489 1.61 -P76 C22 C23 C28 120.667 1.50 -P76 C22 C23 C24 120.667 1.50 -P76 C28 C23 C24 118.666 1.50 -P76 C23 C24 C25 120.307 1.50 -P76 C23 C24 H24 119.875 1.50 -P76 C25 C24 H24 119.818 1.50 -P76 C24 C25 C26 120.334 1.50 -P76 C24 C25 H25 119.787 1.50 -P76 C26 C25 H25 119.878 1.50 -P76 C25 C26 C27 120.052 1.50 -P76 C25 C26 H26 119.974 1.50 -P76 C27 C26 H26 119.974 1.50 -P76 C26 C27 C28 120.334 1.50 -P76 C26 C27 H27 119.878 1.50 -P76 C28 C27 H27 119.787 1.50 -P76 C23 C28 C27 120.307 1.50 -P76 C23 C28 H28 119.875 1.50 -P76 C27 C28 H28 119.818 1.50 -P76 C2 C29 C30 112.076 1.65 -P76 C2 C29 O31 108.919 1.50 -P76 C2 C29 H29 108.267 2.06 -P76 C30 C29 O31 109.779 2.11 -P76 C30 C29 H29 108.799 1.50 -P76 O31 C29 H29 108.878 1.50 -P76 C29 C30 H30 109.564 1.50 -P76 C29 C30 H30A 109.564 1.50 -P76 C29 C30 H30B 109.564 1.50 -P76 H30 C30 H30A 109.425 1.50 -P76 H30 C30 H30B 109.425 1.50 -P76 H30A C30 H30B 109.425 1.50 -P76 C29 O31 HO31 109.608 2.55 +P76 C7 N1 C2 121.884 3.00 +P76 C7 N1 HN1 119.240 3.00 +P76 C2 N1 HN1 118.876 3.00 +P76 N1 C2 C29 113.358 1.50 +P76 N1 C2 C3 110.703 3.00 +P76 N1 C2 H2 108.164 1.50 +P76 C29 C2 C3 111.013 1.50 +P76 C29 C2 H2 107.919 1.50 +P76 C3 C2 H2 108.054 1.98 +P76 C2 C3 O4 121.040 1.91 +P76 C2 C3 N5 115.232 1.50 +P76 O4 C3 N5 123.728 1.50 +P76 C3 N5 O6 119.607 1.50 +P76 C3 N5 HN5 122.445 3.00 +P76 O6 N5 HN5 117.948 3.00 +P76 N5 O6 HO6 108.689 1.73 +P76 N1 C7 N9 117.457 2.64 +P76 N1 C7 O8 121.830 3.00 +P76 N9 C7 O8 120.713 2.33 +P76 C7 N9 C10 122.939 3.00 +P76 C7 N9 C14 122.939 3.00 +P76 C10 N9 C14 114.122 1.50 +P76 N9 C10 C11 110.432 1.50 +P76 N9 C10 H10 109.551 1.50 +P76 N9 C10 H10A 109.551 1.50 +P76 C11 C10 H10 109.508 1.50 +P76 C11 C10 H10A 109.508 1.50 +P76 H10 C10 H10A 108.220 1.50 +P76 C10 C11 C12 110.391 1.50 +P76 C10 C11 H11 109.440 1.50 +P76 C10 C11 H11A 109.440 1.50 +P76 C12 C11 H11 109.411 1.50 +P76 C12 C11 H11A 109.411 1.50 +P76 H11 C11 H11A 108.096 1.50 +P76 C11 C12 C15 112.793 3.00 +P76 C11 C12 C13 108.048 1.50 +P76 C11 C12 H12 107.421 1.50 +P76 C15 C12 C13 112.793 3.00 +P76 C15 C12 H12 107.107 2.44 +P76 C13 C12 H12 107.421 1.50 +P76 C12 C13 C14 110.391 1.50 +P76 C12 C13 H13 109.411 1.50 +P76 C12 C13 H13A 109.411 1.50 +P76 C14 C13 H13 109.440 1.50 +P76 C14 C13 H13A 109.440 1.50 +P76 H13 C13 H13A 108.096 1.50 +P76 N9 C14 C13 110.432 1.50 +P76 N9 C14 H14 109.551 1.50 +P76 N9 C14 H14A 109.551 1.50 +P76 C13 C14 H14 109.508 1.50 +P76 C13 C14 H14A 109.508 1.50 +P76 H14 C14 H14A 108.220 1.50 +P76 C12 C15 C20 121.067 2.00 +P76 C12 C15 C16 121.067 2.00 +P76 C20 C15 C16 117.867 1.50 +P76 C15 C16 C17 121.178 1.50 +P76 C15 C16 H16 119.318 1.50 +P76 C17 C16 H16 119.503 1.50 +P76 C16 C17 C18 120.688 1.50 +P76 C16 C17 H17 119.566 1.50 +P76 C18 C17 H17 119.746 1.50 +P76 C17 C18 C21 120.799 1.50 +P76 C17 C18 C19 118.401 1.50 +P76 C21 C18 C19 120.799 1.50 +P76 C18 C19 C20 120.688 1.50 +P76 C18 C19 H19 119.746 1.50 +P76 C20 C19 H19 119.566 1.50 +P76 C15 C20 C19 121.178 1.50 +P76 C15 C20 H20 119.318 1.50 +P76 C19 C20 H20 119.503 1.50 +P76 C18 C21 C22 180.000 3.00 +P76 C21 C22 C23 180.000 3.00 +P76 C22 C23 C28 120.618 1.50 +P76 C22 C23 C24 120.618 1.50 +P76 C28 C23 C24 118.763 1.50 +P76 C23 C24 C25 120.207 1.50 +P76 C23 C24 H24 119.917 1.50 +P76 C25 C24 H24 119.876 1.50 +P76 C24 C25 C26 120.377 1.50 +P76 C24 C25 H25 119.757 1.50 +P76 C26 C25 H25 119.867 1.50 +P76 C25 C26 C27 120.069 1.50 +P76 C25 C26 H26 119.966 1.50 +P76 C27 C26 H26 119.966 1.50 +P76 C26 C27 C28 120.377 1.50 +P76 C26 C27 H27 119.867 1.50 +P76 C28 C27 H27 119.757 1.50 +P76 C23 C28 C27 120.207 1.50 +P76 C23 C28 H28 119.917 1.50 +P76 C27 C28 H28 119.876 1.50 +P76 C2 C29 C30 112.541 2.53 +P76 C2 C29 O31 109.366 3.00 +P76 C2 C29 H29 108.068 3.00 +P76 C30 C29 O31 109.974 3.00 +P76 C30 C29 H29 109.170 2.61 +P76 O31 C29 H29 109.323 1.86 +P76 C29 C30 H30 109.532 1.50 +P76 C29 C30 H30A 109.532 1.50 +P76 C29 C30 H30B 109.532 1.50 +P76 H30 C30 H30A 109.425 1.50 +P76 H30 C30 H30B 109.425 1.50 +P76 H30A C30 H30B 109.425 1.50 +P76 C29 O31 HO31 109.544 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -269,36 +334,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -P76 sp2_sp3_7 C7 N1 C2 C29 0.000 10.0 6 -P76 sp2_sp2_3 O8 C7 N1 C2 0.000 5.0 2 -P76 sp3_sp3_12 C10 C11 C12 C15 -60.000 10.0 3 -P76 sp3_sp3_19 C11 C12 C13 C14 -60.000 10.0 3 -P76 sp2_sp3_28 C20 C15 C12 C11 -90.000 10.0 6 -P76 sp3_sp3_28 C12 C13 C14 N9 60.000 10.0 3 -P76 const_43 C12 C15 C16 C17 180.000 10.0 2 -P76 const_sp2_sp2_3 C12 C15 C20 C19 180.000 5.0 2 -P76 const_17 C15 C16 C17 C18 0.000 10.0 2 -P76 const_14 C16 C17 C18 C21 180.000 10.0 2 -P76 const_11 C21 C18 C19 C20 180.000 10.0 2 -P76 other_tor_1 C22 C21 C18 C17 90.000 10.0 1 -P76 const_sp2_sp2_5 C18 C19 C20 C15 0.000 5.0 2 -P76 sp2_sp3_13 O4 C3 C2 N1 0.000 10.0 6 -P76 sp3_sp3_37 N1 C2 C29 C30 180.000 10.0 3 -P76 other_tor_3 C18 C21 C22 C23 180.000 10.0 1 -P76 other_tor_4 C21 C22 C23 C28 90.000 10.0 1 -P76 const_47 C22 C23 C24 C25 180.000 10.0 2 -P76 const_23 C22 C23 C28 C27 180.000 10.0 2 -P76 const_37 C23 C24 C25 C26 0.000 10.0 2 -P76 const_33 C24 C25 C26 C27 0.000 10.0 2 -P76 const_29 C25 C26 C27 C28 0.000 10.0 2 -P76 const_25 C26 C27 C28 C23 0.000 10.0 2 -P76 sp3_sp3_46 C2 C29 C30 H30 180.000 10.0 3 -P76 sp3_sp3_55 C2 C29 O31 HO31 180.000 10.0 3 -P76 sp2_sp2_5 C2 C3 N5 O6 180.000 5.0 2 -P76 sp2_sp2_9 N1 C7 N9 C10 180.000 5.0 2 -P76 sp2_sp3_24 C7 N9 C14 C13 180.000 10.0 6 -P76 sp2_sp3_4 C7 N9 C10 C11 180.000 10.0 6 -P76 sp3_sp3_1 N9 C10 C11 C12 -60.000 10.0 3 +P76 sp2_sp3_1 C7 N1 C2 C29 0.000 20.0 6 +P76 sp2_sp2_1 O8 C7 N1 C2 0.000 5.0 2 +P76 sp3_sp3_1 C10 C11 C12 C15 -60.000 10.0 3 +P76 sp3_sp3_2 C11 C12 C13 C14 -60.000 10.0 3 +P76 sp2_sp3_2 C20 C15 C12 C11 -90.000 20.0 6 +P76 sp3_sp3_3 C12 C13 C14 N9 60.000 10.0 3 +P76 const_0 C12 C15 C16 C17 180.000 0.0 1 +P76 const_1 C12 C15 C20 C19 180.000 0.0 1 +P76 const_2 C15 C16 C17 C18 0.000 0.0 1 +P76 const_3 C16 C17 C18 C21 180.000 0.0 1 +P76 const_4 C21 C18 C19 C20 180.000 0.0 1 +P76 const_5 C18 C19 C20 C15 0.000 0.0 1 +P76 sp2_sp3_3 O4 C3 C2 N1 0.000 20.0 6 +P76 sp3_sp3_4 N1 C2 C29 C30 180.000 10.0 3 +P76 const_6 C22 C23 C24 C25 180.000 0.0 1 +P76 const_7 C22 C23 C28 C27 180.000 0.0 1 +P76 const_8 C23 C24 C25 C26 0.000 0.0 1 +P76 const_9 C24 C25 C26 C27 0.000 0.0 1 +P76 const_10 C25 C26 C27 C28 0.000 0.0 1 +P76 const_11 C26 C27 C28 C23 0.000 0.0 1 +P76 sp3_sp3_5 C2 C29 C30 H30 180.000 10.0 3 +P76 sp3_sp3_6 C2 C29 O31 HO31 180.000 10.0 3 +P76 sp2_sp2_2 C2 C3 N5 O6 180.000 5.0 2 +P76 sp2_sp2_3 N1 C7 N9 C10 180.000 5.0 2 +P76 sp2_sp3_4 C7 N9 C14 C13 180.000 20.0 6 +P76 sp2_sp3_5 C7 N9 C10 C11 180.000 20.0 6 +P76 sp3_sp3_7 N9 C10 C11 C12 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -307,77 +370,104 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -P76 chir_1 C2 N1 C3 C29 positive -P76 chir_2 C12 C15 C11 C13 both -P76 chir_3 C29 O31 C2 C30 negative +P76 chir_1 C2 N1 C3 C29 positive +P76 chir_2 C29 O31 C2 C30 negative +P76 chir_3 C12 C15 C11 C13 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -P76 plan-1 C12 0.020 -P76 plan-1 C15 0.020 -P76 plan-1 C16 0.020 -P76 plan-1 C17 0.020 -P76 plan-1 C18 0.020 -P76 plan-1 C19 0.020 -P76 plan-1 C20 0.020 -P76 plan-1 C21 0.020 -P76 plan-1 H16 0.020 -P76 plan-1 H17 0.020 -P76 plan-1 H19 0.020 -P76 plan-1 H20 0.020 -P76 plan-2 C22 0.020 -P76 plan-2 C23 0.020 -P76 plan-2 C24 0.020 -P76 plan-2 C25 0.020 -P76 plan-2 C26 0.020 -P76 plan-2 C27 0.020 -P76 plan-2 C28 0.020 -P76 plan-2 H24 0.020 -P76 plan-2 H25 0.020 -P76 plan-2 H26 0.020 -P76 plan-2 H27 0.020 -P76 plan-2 H28 0.020 -P76 plan-3 C2 0.020 -P76 plan-3 C7 0.020 -P76 plan-3 HN1 0.020 -P76 plan-3 N1 0.020 -P76 plan-4 C2 0.020 -P76 plan-4 C3 0.020 -P76 plan-4 N5 0.020 -P76 plan-4 O4 0.020 -P76 plan-5 C3 0.020 -P76 plan-5 HN5 0.020 -P76 plan-5 N5 0.020 -P76 plan-5 O6 0.020 -P76 plan-6 C7 0.020 -P76 plan-6 N1 0.020 -P76 plan-6 N9 0.020 -P76 plan-6 O8 0.020 -P76 plan-7 C10 0.020 -P76 plan-7 C14 0.020 -P76 plan-7 C7 0.020 -P76 plan-7 N9 0.020 +P76 plan-1 C12 0.020 +P76 plan-1 C15 0.020 +P76 plan-1 C16 0.020 +P76 plan-1 C17 0.020 +P76 plan-1 C18 0.020 +P76 plan-1 C19 0.020 +P76 plan-1 C20 0.020 +P76 plan-1 C21 0.020 +P76 plan-1 H16 0.020 +P76 plan-1 H17 0.020 +P76 plan-1 H19 0.020 +P76 plan-1 H20 0.020 +P76 plan-2 C22 0.020 +P76 plan-2 C23 0.020 +P76 plan-2 C24 0.020 +P76 plan-2 C25 0.020 +P76 plan-2 C26 0.020 +P76 plan-2 C27 0.020 +P76 plan-2 C28 0.020 +P76 plan-2 H24 0.020 +P76 plan-2 H25 0.020 +P76 plan-2 H26 0.020 +P76 plan-2 H27 0.020 +P76 plan-2 H28 0.020 +P76 plan-3 C2 0.020 +P76 plan-3 C7 0.020 +P76 plan-3 HN1 0.020 +P76 plan-3 N1 0.020 +P76 plan-4 C2 0.020 +P76 plan-4 C3 0.020 +P76 plan-4 N5 0.020 +P76 plan-4 O4 0.020 +P76 plan-5 C3 0.020 +P76 plan-5 HN5 0.020 +P76 plan-5 N5 0.020 +P76 plan-5 O6 0.020 +P76 plan-6 C7 0.020 +P76 plan-6 N1 0.020 +P76 plan-6 N9 0.020 +P76 plan-6 O8 0.020 +P76 plan-7 C10 0.020 +P76 plan-7 C14 0.020 +P76 plan-7 C7 0.020 +P76 plan-7 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +P76 ring-1 N9 NO +P76 ring-1 C10 NO +P76 ring-1 C11 NO +P76 ring-1 C12 NO +P76 ring-1 C13 NO +P76 ring-1 C14 NO +P76 ring-2 C15 YES +P76 ring-2 C16 YES +P76 ring-2 C17 YES +P76 ring-2 C18 YES +P76 ring-2 C19 YES +P76 ring-2 C20 YES +P76 ring-3 C23 YES +P76 ring-3 C24 YES +P76 ring-3 C25 YES +P76 ring-3 C26 YES +P76 ring-3 C27 YES +P76 ring-3 C28 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -P76 SMILES ACDLabs 12.01 O=C(NC(C(=O)NO)C(O)C)N3CCC(c2ccc(C#Cc1ccccc1)cc2)CC3 -P76 SMILES_CANONICAL CACTVS 3.370 C[C@@H](O)[C@H](NC(=O)N1CC[C@H](CC1)c2ccc(cc2)C#Cc3ccccc3)C(=O)NO -P76 SMILES CACTVS 3.370 C[CH](O)[CH](NC(=O)N1CC[CH](CC1)c2ccc(cc2)C#Cc3ccccc3)C(=O)NO -P76 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 C[C@H]([C@@H](C(=O)NO)NC(=O)N1CCC(CC1)c2ccc(cc2)C#Cc3ccccc3)O -P76 SMILES "OpenEye OEToolkits" 1.7.0 CC(C(C(=O)NO)NC(=O)N1CCC(CC1)c2ccc(cc2)C#Cc3ccccc3)O -P76 InChI InChI 1.03 InChI=1S/C24H27N3O4/c1-17(28)22(23(29)26-31)25-24(30)27-15-13-21(14-16-27)20-11-9-19(10-12-20)8-7-18-5-3-2-4-6-18/h2-6,9-12,17,21-22,28,31H,13-16H2,1H3,(H,25,30)(H,26,29)/t17-,22+/m1/s1 -P76 InChIKey InChI 1.03 SRSVRACVPWREJZ-VGSWGCGISA-N +P76 SMILES ACDLabs 12.01 "O=C(NC(C(=O)NO)C(O)C)N3CCC(c2ccc(C#Cc1ccccc1)cc2)CC3" +P76 SMILES_CANONICAL CACTVS 3.370 "C[C@@H](O)[C@H](NC(=O)N1CC[C@H](CC1)c2ccc(cc2)C#Cc3ccccc3)C(=O)NO" +P76 SMILES CACTVS 3.370 "C[CH](O)[CH](NC(=O)N1CC[CH](CC1)c2ccc(cc2)C#Cc3ccccc3)C(=O)NO" +P76 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H]([C@@H](C(=O)NO)NC(=O)N1CCC(CC1)c2ccc(cc2)C#Cc3ccccc3)O" +P76 SMILES "OpenEye OEToolkits" 1.7.0 "CC(C(C(=O)NO)NC(=O)N1CCC(CC1)c2ccc(cc2)C#Cc3ccccc3)O" +P76 InChI InChI 1.03 "InChI=1S/C24H27N3O4/c1-17(28)22(23(29)26-31)25-24(30)27-15-13-21(14-16-27)20-11-9-19(10-12-20)8-7-18-5-3-2-4-6-18/h2-6,9-12,17,21-22,28,31H,13-16H2,1H3,(H,25,30)(H,26,29)/t17-,22+/m1/s1" +P76 InChIKey InChI 1.03 SRSVRACVPWREJZ-VGSWGCGISA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -P76 acedrg 243 "dictionary generator" -P76 acedrg_database 11 "data source" -P76 rdkit 2017.03.2 "Chemoinformatics tool" -P76 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +P76 acedrg 326 "dictionary generator" +P76 acedrg_database 12 "data source" +P76 rdkit 2023.03.3 "Chemoinformatics tool" +P76 servalcat 0.4.120 'optimization tool' diff --git a/p/P8M.cif b/p/P8M.cif index 19e86e62e..9614491f0 100644 --- a/p/P8M.cif +++ b/p/P8M.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,174 +7,251 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -P8M P8M "2-{3-[3-(cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid" NON-POLYMER 70 43 . -# +P8M P8M "2-{3-[3-(cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid" NON-POLYMER 70 43 . + data_comp_P8M -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -P8M C38 C CH2 0 34.743 86.908 54.188 -P8M C39 C CH1 0 35.617 86.966 55.413 -P8M C40 C CH2 0 36.632 85.898 55.630 -P8M C41 C CH2 0 37.067 87.278 55.271 -P8M C36 C CR16 0 29.878 90.395 55.411 -P8M C33 C CH2 0 25.507 85.660 51.576 -P8M C30 C CH2 0 25.253 84.775 53.799 -P8M C25 C CR16 0 29.213 88.434 54.206 -P8M C10 C CH2 0 31.709 86.368 54.929 -P8M N01 N NT2 0 30.998 81.731 50.065 -P8M S02 S S3 0 29.739 82.560 50.611 -P8M O03 O O 0 28.851 81.615 51.221 -P8M C04 C CR6 0 30.315 83.675 51.857 -P8M C05 C CR6 0 30.973 84.853 51.513 -P8M C06 C CR16 0 31.426 85.726 52.479 -P8M C07 C CR6 0 31.231 85.438 53.828 -P8M C08 C CR16 0 30.575 84.264 54.172 -P8M C09 C CR16 0 30.120 83.386 53.203 -P8M C11 C CR5 0 32.304 87.693 54.553 -P8M C12 C CR5 0 33.632 87.917 54.233 -P8M N13 N NR5 0 33.747 89.261 53.954 -P8M C14 C CR5 0 34.879 90.014 53.584 -P8M N15 N NRD5 0 36.028 89.542 52.964 -P8M C16 C CR5 0 36.967 90.555 52.736 -P8M C17 C C 0 38.270 90.275 52.088 -P8M O18 O OC -1 39.169 91.072 52.267 -P8M O19 O O 0 38.364 89.266 51.415 -P8M C20 C CR15 0 36.537 91.802 53.178 -P8M S21 S S2 0 35.019 91.661 53.845 -P8M N22 N NRD5 0 32.523 89.856 54.100 -P8M C23 C CR5 0 31.659 88.905 54.460 -P8M C24 C CR6 0 30.231 89.251 54.695 -P8M C26 C CR6 0 27.876 88.762 54.434 -P8M C27 C CSP 0 26.852 87.899 53.923 -P8M C28 C CSP 0 26.051 87.112 53.512 -P8M C29 C CH1 0 25.147 86.068 52.999 -P8M C31 C CH2 0 26.356 83.990 53.125 -P8M C32 C CH2 0 26.548 84.578 51.743 -P8M C34 C CR6 0 27.555 89.908 55.151 -P8M C35 C CR16 0 28.549 90.725 55.638 -P8M F37 F F 0 26.255 90.231 55.374 -P8M F42 F F 0 31.180 85.163 50.210 -P8M O43 O O 0 29.254 83.347 49.516 -P8M H1 H H 0 34.360 86.009 54.116 -P8M H2 H H 0 35.291 87.061 53.392 -P8M H3 H H 0 35.178 87.313 56.227 -P8M H4 H H 0 36.787 85.594 56.546 -P8M H5 H H 0 36.715 85.202 54.947 -P8M H6 H H 0 37.487 87.819 55.970 -P8M H7 H H 0 37.417 87.426 54.370 -P8M H8 H H 0 30.553 90.955 55.745 -P8M H9 H H 0 24.718 85.314 51.101 -P8M H10 H H 0 25.872 86.422 51.071 -P8M H11 H H 0 24.405 84.277 53.771 -P8M H12 H H 0 25.480 84.959 54.739 -P8M H13 H H 0 29.427 87.664 53.727 -P8M H14 H H 0 32.374 85.881 55.457 -P8M H15 H H 0 30.947 86.540 55.521 -P8M H16 H H 0 30.924 81.513 49.227 -P8M H17 H H 0 31.247 81.097 50.604 -P8M H18 H H 0 31.876 86.533 52.227 -P8M H19 H H 0 30.438 84.059 55.082 -P8M H20 H H 0 29.680 82.596 53.459 -P8M H22 H H 0 36.993 92.625 53.132 -P8M H23 H H 0 24.208 86.418 53.031 -P8M H24 H H 0 26.110 83.040 53.061 -P8M H25 H H 0 27.189 84.057 53.643 -P8M H26 H H 0 27.451 84.955 51.653 -P8M H27 H H 0 26.434 83.884 51.057 -P8M H28 H H 0 28.329 91.501 56.123 +P8M C38 C1 C CH2 0 -2.885 2.799 0.374 +P8M C39 C2 C CH1 0 -2.648 3.536 1.676 +P8M C40 C3 C CH2 0 -2.365 5.006 1.692 +P8M C41 C4 C CH2 0 -3.693 4.497 2.155 +P8M C36 C5 C CR16 0 -0.196 -2.358 -0.197 +P8M C33 C6 C CH2 0 6.865 -1.461 2.329 +P8M C30 C7 C CH2 0 7.432 -2.009 0.058 +P8M C25 C8 C CR16 0 1.821 -1.149 0.224 +P8M C10 C9 C CH2 0 -2.491 -0.279 1.238 +P8M N01 N1 N N32 0 -5.928 -5.071 -2.051 +P8M S02 S1 S S3 0 -6.585 -3.639 -1.765 +P8M O03 O1 O O 0 -6.834 -3.040 -3.035 +P8M C04 C10 C CR6 0 -5.395 -2.656 -0.898 +P8M C05 C11 C CR6 0 -4.754 -3.152 0.225 +P8M C06 C12 C CR16 0 -3.823 -2.390 0.912 +P8M C07 C13 C CR6 0 -3.511 -1.110 0.480 +P8M C08 C14 C CR16 0 -4.157 -0.609 -0.640 +P8M C09 C15 C CR16 0 -5.087 -1.364 -1.329 +P8M C11 C16 C CR5 0 -1.523 0.550 0.443 +P8M C12 C17 C CR5 0 -1.711 1.908 0.061 +P8M N13 N2 N NH0 0 -0.572 2.265 -0.620 +P8M C14 C18 C CR5 0 -0.179 3.458 -1.255 +P8M N15 N3 N N20 0 -0.916 4.509 -1.442 +P8M C16 C19 C CR5 0 -0.240 5.529 -2.095 +P8M C17 C20 C C 0 -0.959 6.804 -2.392 +P8M O18 O2 O OC -1 -2.163 6.902 -2.038 +P8M O19 O3 O O 0 -0.321 7.713 -2.982 +P8M C20 C21 C CR15 0 1.054 5.241 -2.399 +P8M S21 S2 S S2 0 1.426 3.662 -1.861 +P8M N22 N4 N N20 0 0.288 1.196 -0.679 +P8M C23 C22 C CR5 0 -0.305 0.152 -0.087 +P8M C24 C23 C CR6 0 0.442 -1.139 0.034 +P8M C26 C24 C CR6 0 2.527 -2.340 0.310 +P8M C27 C25 C CSP 0 3.930 -2.335 0.578 +P8M C28 C26 C CSP 0 5.095 -2.366 0.843 +P8M C29 C27 C CH1 0 6.520 -2.430 1.204 +P8M C31 C28 C CH2 0 8.686 -1.515 0.727 +P8M C32 C29 C CH2 0 8.325 -1.153 2.144 +P8M C34 C30 C CR6 0 1.839 -3.529 0.124 +P8M C35 C31 C CR16 0 0.488 -3.557 -0.128 +P8M F37 F1 F F 0 2.521 -4.699 0.187 +P8M F42 F2 F F 0 -5.029 -4.393 0.667 +P8M O43 O4 O O 0 -7.684 -3.857 -0.883 +P8M H1 H1 H H 0 -3.700 2.261 0.453 +P8M H2 H2 H H 0 -3.019 3.440 -0.353 +P8M H3 H3 H H 0 -2.201 3.019 2.390 +P8M H4 H4 H H 0 -2.330 5.477 0.833 +P8M H5 H5 H H 0 -1.743 5.343 2.370 +P8M H6 H6 H H 0 -4.440 4.718 1.560 +P8M H7 H7 H H 0 -3.890 4.521 3.115 +P8M H8 H8 H H 0 -1.117 -2.373 -0.368 +P8M H9 H9 H H 0 6.330 -0.645 2.263 +P8M H10 H10 H H 0 6.705 -1.871 3.202 +P8M H11 H11 H H 0 7.021 -1.299 -0.474 +P8M H12 H12 H H 0 7.628 -2.767 -0.528 +P8M H13 H13 H H 0 2.269 -0.339 0.373 +P8M H14 H14 H H 0 -1.965 -0.882 1.796 +P8M H15 H15 H H 0 -2.977 0.310 1.844 +P8M H16 H16 H H 0 -5.643 -5.465 -1.342 +P8M H17 H17 H H 0 -5.397 -5.074 -2.727 +P8M H18 H18 H H 0 -3.384 -2.738 1.680 +P8M H19 H19 H H 0 -3.959 0.261 -0.945 +P8M H20 H20 H H 0 -5.509 -1.007 -2.085 +P8M H22 H22 H H 0 1.660 5.815 -2.839 +P8M H23 H23 H H 0 6.738 -3.353 1.481 +P8M H24 H24 H H 0 9.378 -2.215 0.719 +P8M H25 H25 H H 0 9.041 -0.729 0.254 +P8M H26 H26 H H 0 8.869 -1.674 2.778 +P8M H27 H27 H H 0 8.498 -0.198 2.307 +P8M H28 H28 H H 0 0.040 -4.376 -0.254 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +P8M C38 C(C[5a]C[5a]N[5a])(C[3]C[3]2H)(H)2 +P8M C39 C[3](C[3]C[3]HH)2(CC[5a]HH)(H) +P8M C40 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +P8M C41 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +P8M C36 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|F<1>,1|H<1>,1|N<2>,2|C<3>} +P8M C33 C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>} +P8M C30 C[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>} +P8M C25 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|F<1>,1|H<1>,1|N<2>,2|C<3>} +P8M C10 C(C[5a]C[5a]2)(C[6a]C[6a]2)(H)2 +P8M N01 N(SC[6a]OO)(H)2 +P8M S02 S(C[6a]C[6a]2)(NHH)(O)2 +P8M O03 O(SC[6a]NO) +P8M C04 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>} +P8M C05 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(F){1|C<3>,1|C<4>,1|H<1>} +P8M C06 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<3>,1|H<1>,1|S<4>} +P8M C07 C[6a](C[6a]C[6a]H)2(CC[5a]HH){1|C<3>,1|F<1>,1|H<1>} +P8M C08 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +P8M C09 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|F<1>} +P8M C11 C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CC[6a]HH){3|C<3>} +P8M C12 C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]C)(CC[3]HH){1|C<3>,1|N<2>,1|S<2>} +P8M N13 N[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,3|C<3>} +P8M C14 C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>} +P8M N15 N[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]C){1|C<3>,1|H<1>,1|N<2>} +P8M C16 C[5a](C[5a]S[5a]H)(N[5a]C[5a])(COO){1|N<3>} +P8M C17 C(C[5a]C[5a]N[5a])(O)2 +P8M O18 O(CC[5a]O) +P8M O19 O(CC[5a]O) +P8M C20 C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<3>} +P8M S21 S[5a](C[5a]C[5a]H)(C[5a]N[5a]2){1|N<2>,2|C<3>} +P8M N22 N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]2){1|N<2>,1|S<2>,2|C<3>,2|C<4>} +P8M C23 C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|H<1>,3|C<3>} +P8M C24 C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|C<2>,1|C<4>,1|H<1>,1|N<3>,2|C<3>} +P8M C26 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CC){1|H<1>,2|C<3>} +P8M C27 C(C[6a]C[6a]2)(CC[5]) +P8M C28 C(C[5]C[5]2H)(CC[6a]) +P8M C29 C[5](C[5]C[5]HH)2(CC)(H){4|H<1>} +P8M C31 C[5](C[5]C[5]HH)2(H)2{1|C<2>,3|H<1>} +P8M C32 C[5](C[5]C[5]HH)2(H)2{1|C<2>,3|H<1>} +P8M C34 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|C<3>,2|H<1>} +P8M C35 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<2>,2|C<3>} +P8M F37 F(C[6a]C[6a]2) +P8M F42 F(C[6a]C[6a]2) +P8M O43 O(SC[6a]NO) +P8M H1 H(CC[5a]C[3]H) +P8M H2 H(CC[5a]C[3]H) +P8M H3 H(C[3]C[3]2C) +P8M H4 H(C[3]C[3]2H) +P8M H5 H(C[3]C[3]2H) +P8M H6 H(C[3]C[3]2H) +P8M H7 H(C[3]C[3]2H) +P8M H8 H(C[6a]C[6a]2) +P8M H9 H(C[5]C[5]2H) +P8M H10 H(C[5]C[5]2H) +P8M H11 H(C[5]C[5]2H) +P8M H12 H(C[5]C[5]2H) +P8M H13 H(C[6a]C[6a]2) +P8M H14 H(CC[5a]C[6a]H) +P8M H15 H(CC[5a]C[6a]H) +P8M H16 H(NHS) +P8M H17 H(NHS) +P8M H18 H(C[6a]C[6a]2) +P8M H19 H(C[6a]C[6a]2) +P8M H20 H(C[6a]C[6a]2) +P8M H22 H(C[5a]C[5a]S[5a]) +P8M H23 H(C[5]C[5]2C) +P8M H24 H(C[5]C[5]2H) +P8M H25 H(C[5]C[5]2H) +P8M H26 H(C[5]C[5]2H) +P8M H27 H(C[5]C[5]2H) +P8M H28 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -P8M S02 O43 DOUBLE n 1.433 0.0100 1.433 0.0100 -P8M N01 S02 SINGLE n 1.603 0.0110 1.603 0.0110 -P8M C05 F42 SINGLE n 1.355 0.0100 1.355 0.0100 -P8M S02 O03 DOUBLE n 1.433 0.0100 1.433 0.0100 -P8M S02 C04 SINGLE n 1.767 0.0100 1.767 0.0100 -P8M C17 O19 DOUBLE n 1.214 0.0200 1.214 0.0200 -P8M C04 C05 DOUBLE y 1.389 0.0100 1.389 0.0100 -P8M C05 C06 SINGLE y 1.374 0.0100 1.374 0.0100 -P8M C17 O18 SINGLE n 1.214 0.0200 1.214 0.0200 -P8M C16 C17 SINGLE n 1.476 0.0200 1.476 0.0200 -P8M C04 C09 SINGLE y 1.388 0.0100 1.388 0.0100 -P8M C06 C07 DOUBLE y 1.384 0.0100 1.384 0.0100 -P8M N15 C16 SINGLE y 1.390 0.0100 1.390 0.0100 -P8M C16 C20 DOUBLE y 1.379 0.0196 1.379 0.0196 -P8M C14 N15 DOUBLE y 1.368 0.0200 1.368 0.0200 -P8M C20 S21 SINGLE y 1.695 0.0200 1.695 0.0200 -P8M C08 C09 DOUBLE y 1.382 0.0100 1.382 0.0100 -P8M N13 C14 SINGLE n 1.405 0.0100 1.405 0.0100 -P8M C14 S21 SINGLE y 1.695 0.0200 1.695 0.0200 -P8M C12 N13 SINGLE y 1.374 0.0115 1.374 0.0115 -P8M N13 N22 SINGLE y 1.366 0.0100 1.366 0.0100 -P8M C07 C08 SINGLE y 1.384 0.0100 1.384 0.0100 -P8M C10 C07 SINGLE n 1.514 0.0100 1.514 0.0100 -P8M C38 C12 SINGLE n 1.500 0.0100 1.500 0.0100 -P8M C38 C39 SINGLE n 1.505 0.0117 1.505 0.0117 -P8M C11 C12 DOUBLE y 1.387 0.0200 1.387 0.0200 -P8M N22 C23 DOUBLE y 1.333 0.0100 1.333 0.0100 -P8M C11 C23 SINGLE y 1.375 0.0154 1.375 0.0154 -P8M C23 C24 SINGLE n 1.484 0.0148 1.484 0.0148 -P8M C10 C11 SINGLE n 1.498 0.0100 1.498 0.0100 -P8M C33 C32 SINGLE n 1.511 0.0200 1.511 0.0200 -P8M C33 C29 SINGLE n 1.523 0.0141 1.523 0.0141 -P8M C25 C24 SINGLE y 1.391 0.0100 1.391 0.0100 -P8M C36 C24 DOUBLE y 1.391 0.0100 1.391 0.0100 -P8M C39 C40 SINGLE n 1.490 0.0113 1.490 0.0113 -P8M C40 C41 SINGLE n 1.491 0.0140 1.491 0.0140 -P8M C25 C26 DOUBLE y 1.394 0.0100 1.394 0.0100 -P8M C36 C35 SINGLE y 1.383 0.0100 1.383 0.0100 -P8M C39 C41 SINGLE n 1.490 0.0113 1.490 0.0113 -P8M C31 C32 SINGLE n 1.512 0.0200 1.512 0.0200 -P8M C26 C27 SINGLE n 1.431 0.0179 1.431 0.0179 -P8M C26 C34 SINGLE y 1.385 0.0100 1.385 0.0100 -P8M C34 C35 DOUBLE y 1.371 0.0100 1.371 0.0100 -P8M C27 C28 TRIPLE n 1.195 0.0100 1.195 0.0100 -P8M C28 C29 SINGLE n 1.473 0.0107 1.473 0.0107 -P8M C34 F37 SINGLE n 1.357 0.0122 1.357 0.0122 -P8M C30 C29 SINGLE n 1.523 0.0141 1.523 0.0141 -P8M C30 C31 SINGLE n 1.511 0.0200 1.511 0.0200 -P8M C38 H1 SINGLE n 1.089 0.0100 0.980 0.0157 -P8M C38 H2 SINGLE n 1.089 0.0100 0.980 0.0157 -P8M C39 H3 SINGLE n 1.089 0.0100 0.987 0.0172 -P8M C40 H4 SINGLE n 1.089 0.0100 0.978 0.0171 -P8M C40 H5 SINGLE n 1.089 0.0100 0.978 0.0171 -P8M C41 H6 SINGLE n 1.089 0.0100 0.978 0.0171 -P8M C41 H7 SINGLE n 1.089 0.0100 0.978 0.0171 -P8M C36 H8 SINGLE n 1.082 0.0130 0.939 0.0102 -P8M C33 H9 SINGLE n 1.089 0.0100 0.984 0.0105 -P8M C33 H10 SINGLE n 1.089 0.0100 0.984 0.0105 -P8M C30 H11 SINGLE n 1.089 0.0100 0.984 0.0105 -P8M C30 H12 SINGLE n 1.089 0.0100 0.984 0.0105 -P8M C25 H13 SINGLE n 1.082 0.0130 0.932 0.0100 -P8M C10 H14 SINGLE n 1.089 0.0100 0.980 0.0139 -P8M C10 H15 SINGLE n 1.089 0.0100 0.980 0.0139 -P8M N01 H16 SINGLE n 1.036 0.0160 0.869 0.0200 -P8M N01 H17 SINGLE n 1.036 0.0160 0.869 0.0200 -P8M C06 H18 SINGLE n 1.082 0.0130 0.961 0.0200 -P8M C08 H19 SINGLE n 1.082 0.0130 0.943 0.0173 -P8M C09 H20 SINGLE n 1.082 0.0130 0.940 0.0163 -P8M C20 H22 SINGLE n 1.082 0.0130 0.942 0.0200 -P8M C29 H23 SINGLE n 1.089 0.0100 1.003 0.0200 -P8M C31 H24 SINGLE n 1.089 0.0100 0.983 0.0200 -P8M C31 H25 SINGLE n 1.089 0.0100 0.983 0.0200 -P8M C32 H26 SINGLE n 1.089 0.0100 0.983 0.0200 -P8M C32 H27 SINGLE n 1.089 0.0100 0.983 0.0200 -P8M C35 H28 SINGLE n 1.082 0.0130 0.941 0.0159 +P8M S02 O43 DOUBLE n 1.426 0.0100 1.426 0.0100 +P8M N01 S02 SINGLE n 1.602 0.0108 1.602 0.0108 +P8M C05 F42 SINGLE n 1.346 0.0100 1.346 0.0100 +P8M S02 O03 DOUBLE n 1.426 0.0100 1.426 0.0100 +P8M S02 C04 SINGLE n 1.768 0.0100 1.768 0.0100 +P8M C17 O19 DOUBLE n 1.256 0.0190 1.256 0.0190 +P8M C04 C05 DOUBLE y 1.386 0.0120 1.386 0.0120 +P8M C05 C06 SINGLE y 1.385 0.0116 1.385 0.0116 +P8M C17 O18 SINGLE n 1.256 0.0190 1.256 0.0190 +P8M C16 C17 SINGLE n 1.487 0.0156 1.487 0.0156 +P8M C04 C09 SINGLE y 1.397 0.0136 1.397 0.0136 +P8M C06 C07 DOUBLE y 1.384 0.0100 1.384 0.0100 +P8M N15 C16 SINGLE y 1.383 0.0100 1.383 0.0100 +P8M C16 C20 DOUBLE y 1.357 0.0107 1.357 0.0107 +P8M C14 N15 DOUBLE y 1.296 0.0102 1.296 0.0102 +P8M C20 S21 SINGLE y 1.710 0.0100 1.710 0.0100 +P8M C08 C09 DOUBLE y 1.382 0.0100 1.382 0.0100 +P8M N13 C14 SINGLE n 1.400 0.0100 1.400 0.0100 +P8M C14 S21 SINGLE y 1.729 0.0100 1.729 0.0100 +P8M C12 N13 SINGLE y 1.366 0.0132 1.366 0.0132 +P8M N13 N22 SINGLE y 1.367 0.0134 1.367 0.0134 +P8M C07 C08 SINGLE y 1.384 0.0100 1.384 0.0100 +P8M C10 C07 SINGLE n 1.513 0.0100 1.513 0.0100 +P8M C38 C12 SINGLE n 1.500 0.0126 1.500 0.0126 +P8M C38 C39 SINGLE n 1.507 0.0140 1.507 0.0140 +P8M C11 C12 DOUBLE y 1.414 0.0200 1.414 0.0200 +P8M N22 C23 DOUBLE y 1.335 0.0100 1.335 0.0100 +P8M C11 C23 SINGLE y 1.382 0.0111 1.382 0.0111 +P8M C23 C24 SINGLE n 1.479 0.0148 1.479 0.0148 +P8M C10 C11 SINGLE n 1.496 0.0100 1.496 0.0100 +P8M C33 C32 SINGLE n 1.502 0.0200 1.502 0.0200 +P8M C33 C29 SINGLE n 1.524 0.0156 1.524 0.0156 +P8M C25 C24 SINGLE y 1.389 0.0100 1.389 0.0100 +P8M C36 C24 DOUBLE y 1.392 0.0100 1.392 0.0100 +P8M C39 C40 SINGLE n 1.493 0.0194 1.493 0.0194 +P8M C40 C41 SINGLE n 1.494 0.0133 1.494 0.0133 +P8M C25 C26 DOUBLE y 1.386 0.0100 1.386 0.0100 +P8M C36 C35 SINGLE y 1.383 0.0100 1.383 0.0100 +P8M C39 C41 SINGLE n 1.493 0.0194 1.493 0.0194 +P8M C31 C32 SINGLE n 1.503 0.0200 1.503 0.0200 +P8M C26 C27 SINGLE n 1.429 0.0100 1.429 0.0100 +P8M C26 C34 SINGLE y 1.388 0.0100 1.388 0.0100 +P8M C34 C35 DOUBLE y 1.382 0.0181 1.382 0.0181 +P8M C27 C28 TRIPLE n 1.195 0.0153 1.195 0.0153 +P8M C28 C29 SINGLE n 1.471 0.0139 1.471 0.0139 +P8M C34 F37 SINGLE n 1.355 0.0153 1.355 0.0153 +P8M C30 C29 SINGLE n 1.524 0.0156 1.524 0.0156 +P8M C30 C31 SINGLE n 1.502 0.0200 1.502 0.0200 +P8M C38 H1 SINGLE n 1.092 0.0100 0.980 0.0162 +P8M C38 H2 SINGLE n 1.092 0.0100 0.980 0.0162 +P8M C39 H3 SINGLE n 1.092 0.0100 0.989 0.0127 +P8M C40 H4 SINGLE n 1.092 0.0100 0.980 0.0132 +P8M C40 H5 SINGLE n 1.092 0.0100 0.980 0.0132 +P8M C41 H6 SINGLE n 1.092 0.0100 0.980 0.0132 +P8M C41 H7 SINGLE n 1.092 0.0100 0.980 0.0132 +P8M C36 H8 SINGLE n 1.085 0.0150 0.939 0.0118 +P8M C33 H9 SINGLE n 1.092 0.0100 0.978 0.0165 +P8M C33 H10 SINGLE n 1.092 0.0100 0.978 0.0165 +P8M C30 H11 SINGLE n 1.092 0.0100 0.978 0.0165 +P8M C30 H12 SINGLE n 1.092 0.0100 0.978 0.0165 +P8M C25 H13 SINGLE n 1.085 0.0150 0.937 0.0100 +P8M C10 H14 SINGLE n 1.092 0.0100 0.976 0.0110 +P8M C10 H15 SINGLE n 1.092 0.0100 0.976 0.0110 +P8M N01 H16 SINGLE n 1.018 0.0520 0.860 0.0200 +P8M N01 H17 SINGLE n 1.018 0.0520 0.860 0.0200 +P8M C06 H18 SINGLE n 1.085 0.0150 0.951 0.0200 +P8M C08 H19 SINGLE n 1.085 0.0150 0.944 0.0143 +P8M C09 H20 SINGLE n 1.085 0.0150 0.937 0.0168 +P8M C20 H22 SINGLE n 1.085 0.0150 0.944 0.0200 +P8M C29 H23 SINGLE n 1.092 0.0100 0.986 0.0200 +P8M C31 H24 SINGLE n 1.092 0.0100 0.984 0.0181 +P8M C31 H25 SINGLE n 1.092 0.0100 0.984 0.0181 +P8M C32 H26 SINGLE n 1.092 0.0100 0.984 0.0181 +P8M C32 H27 SINGLE n 1.092 0.0100 0.984 0.0181 +P8M C35 H28 SINGLE n 1.085 0.0150 0.942 0.0164 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -183,140 +259,141 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -P8M C12 C38 C39 109.471 3.00 -P8M C12 C38 H1 108.947 1.50 -P8M C12 C38 H2 108.947 1.50 -P8M C39 C38 H1 108.803 1.50 -P8M C39 C38 H2 108.803 1.50 -P8M H1 C38 H2 107.814 1.50 -P8M C38 C39 C40 119.049 1.50 -P8M C38 C39 C41 119.049 1.50 -P8M C38 C39 H3 114.605 1.50 -P8M C40 C39 C41 59.938 1.50 -P8M C40 C39 H3 115.552 1.50 -P8M C41 C39 H3 115.552 1.50 -P8M C39 C40 C41 60.067 1.50 -P8M C39 C40 H4 117.752 1.50 -P8M C39 C40 H5 117.752 1.50 -P8M C41 C40 H4 117.759 1.50 -P8M C41 C40 H5 117.759 1.50 -P8M H4 C40 H5 114.868 1.50 -P8M C40 C41 C39 60.067 1.50 -P8M C40 C41 H6 117.759 1.50 -P8M C40 C41 H7 117.759 1.50 -P8M C39 C41 H6 117.752 1.50 -P8M C39 C41 H7 117.752 1.50 -P8M H6 C41 H7 114.868 1.50 -P8M C24 C36 C35 121.296 1.50 -P8M C24 C36 H8 119.379 1.50 -P8M C35 C36 H8 119.325 1.50 -P8M C32 C33 C29 104.499 1.79 -P8M C32 C33 H9 110.744 1.50 -P8M C32 C33 H10 110.744 1.50 -P8M C29 C33 H9 110.886 1.50 -P8M C29 C33 H10 110.886 1.50 -P8M H9 C33 H10 108.821 1.50 -P8M C29 C30 C31 104.499 1.79 -P8M C29 C30 H11 110.886 1.50 -P8M C29 C30 H12 110.886 1.50 -P8M C31 C30 H11 110.744 1.50 -P8M C31 C30 H12 110.744 1.50 -P8M H11 C30 H12 108.821 1.50 -P8M C24 C25 C26 120.336 1.50 -P8M C24 C25 H13 119.755 1.50 -P8M C26 C25 H13 119.909 1.50 -P8M C07 C10 C11 113.996 2.95 -P8M C07 C10 H14 108.614 1.50 -P8M C07 C10 H15 108.614 1.50 -P8M C11 C10 H14 108.768 1.50 -P8M C11 C10 H15 108.768 1.50 -P8M H14 C10 H15 107.838 1.50 -P8M S02 N01 H16 113.070 3.00 -P8M S02 N01 H17 113.070 3.00 -P8M H16 N01 H17 115.993 3.00 -P8M O43 S02 N01 107.154 1.50 -P8M O43 S02 O03 118.954 1.50 -P8M O43 S02 C04 108.022 1.50 -P8M N01 S02 O03 107.154 1.50 -P8M N01 S02 C04 108.348 1.50 -P8M O03 S02 C04 108.022 1.50 -P8M S02 C04 C05 121.111 2.45 -P8M S02 C04 C09 119.471 1.50 -P8M C05 C04 C09 119.418 1.74 -P8M F42 C05 C04 120.301 1.50 -P8M F42 C05 C06 118.926 1.50 -P8M C04 C05 C06 120.774 1.50 -P8M C05 C06 C07 119.502 1.50 -P8M C05 C06 H18 121.069 1.50 -P8M C07 C06 H18 119.429 1.50 -P8M C06 C07 C08 118.925 1.50 -P8M C06 C07 C10 120.571 1.50 -P8M C08 C07 C10 120.503 1.50 -P8M C09 C08 C07 121.103 1.50 -P8M C09 C08 H19 119.355 1.50 -P8M C07 C08 H19 119.542 1.50 -P8M C04 C09 C08 120.278 1.50 -P8M C04 C09 H20 119.811 1.50 -P8M C08 C09 H20 119.910 1.50 -P8M C12 C11 C23 107.281 2.27 -P8M C12 C11 C10 125.877 1.59 -P8M C23 C11 C10 126.842 3.00 -P8M N13 C12 C38 124.498 1.69 -P8M N13 C12 C11 107.354 2.30 -P8M C38 C12 C11 128.148 1.83 -P8M C14 N13 C12 128.729 2.13 -P8M C14 N13 N22 121.741 1.59 -P8M C12 N13 N22 109.530 1.50 -P8M N15 C14 N13 126.478 2.02 -P8M N15 C14 S21 108.377 3.00 -P8M N13 C14 S21 125.145 3.00 -P8M C16 N15 C14 106.320 1.50 -P8M C17 C16 N15 122.418 1.69 -P8M C17 C16 C20 129.033 3.00 -P8M N15 C16 C20 108.549 1.50 -P8M O19 C17 O18 124.852 1.50 -P8M O19 C17 C16 117.574 1.50 -P8M O18 C17 C16 117.574 1.50 -P8M C16 C20 S21 108.377 3.00 -P8M C16 C20 H22 128.377 1.50 -P8M S21 C20 H22 123.246 3.00 -P8M C20 S21 C14 108.377 3.00 -P8M N13 N22 C23 105.999 1.50 -P8M N22 C23 C11 109.836 1.50 -P8M N22 C23 C24 119.892 1.50 -P8M C11 C23 C24 130.272 1.50 -P8M C23 C24 C25 120.524 1.50 -P8M C23 C24 C36 120.573 1.50 -P8M C25 C24 C36 118.903 1.50 -P8M C25 C26 C27 119.272 1.50 -P8M C25 C26 C34 120.200 1.50 -P8M C27 C26 C34 120.528 1.50 -P8M C26 C27 C28 176.836 2.09 -P8M C27 C28 C29 175.946 2.62 -P8M C33 C29 C28 111.690 2.21 -P8M C33 C29 C30 104.804 1.64 -P8M C33 C29 H23 110.414 1.64 -P8M C28 C29 C30 111.690 2.21 -P8M C28 C29 H23 108.916 2.10 -P8M C30 C29 H23 110.414 1.64 -P8M C32 C31 C30 106.544 3.00 -P8M C32 C31 H24 110.679 1.50 -P8M C32 C31 H25 110.679 1.50 -P8M C30 C31 H24 110.704 1.50 -P8M C30 C31 H25 110.704 1.50 -P8M H24 C31 H25 108.634 1.62 -P8M C33 C32 C31 106.544 3.00 -P8M C33 C32 H26 110.704 1.50 -P8M C33 C32 H27 110.704 1.50 -P8M C31 C32 H26 110.679 1.50 -P8M C31 C32 H27 110.679 1.50 -P8M H26 C32 H27 108.634 1.62 -P8M C26 C34 C35 120.271 1.50 -P8M C26 C34 F37 120.083 1.50 -P8M C35 C34 F37 119.647 1.50 -P8M C36 C35 C34 118.995 1.50 -P8M C36 C35 H28 120.547 1.50 -P8M C34 C35 H28 120.458 1.50 +P8M C12 C38 C39 109.471 3.00 +P8M C12 C38 H1 109.094 1.50 +P8M C12 C38 H2 109.094 1.50 +P8M C39 C38 H1 108.846 1.50 +P8M C39 C38 H2 108.846 1.50 +P8M H1 C38 H2 107.859 1.65 +P8M C38 C39 C40 118.626 1.58 +P8M C38 C39 C41 118.626 1.58 +P8M C38 C39 H3 116.038 1.50 +P8M C40 C39 C41 59.769 1.50 +P8M C40 C39 H3 115.215 3.00 +P8M C41 C39 H3 115.215 3.00 +P8M C39 C40 C41 60.114 1.50 +P8M C39 C40 H4 117.756 1.50 +P8M C39 C40 H5 117.756 1.50 +P8M C41 C40 H4 117.797 2.46 +P8M C41 C40 H5 117.797 2.46 +P8M H4 C40 H5 114.685 3.00 +P8M C40 C41 C39 60.114 1.50 +P8M C40 C41 H6 117.797 2.46 +P8M C40 C41 H7 117.797 2.46 +P8M C39 C41 H6 117.756 1.50 +P8M C39 C41 H7 117.756 1.50 +P8M H6 C41 H7 114.685 3.00 +P8M C24 C36 C35 121.030 1.50 +P8M C24 C36 H8 119.517 1.50 +P8M C35 C36 H8 119.453 1.50 +P8M C32 C33 C29 104.449 3.00 +P8M C32 C33 H9 110.743 1.50 +P8M C32 C33 H10 110.743 1.50 +P8M C29 C33 H9 110.842 1.50 +P8M C29 C33 H10 110.842 1.50 +P8M H9 C33 H10 108.721 1.84 +P8M C29 C30 C31 104.449 3.00 +P8M C29 C30 H11 110.842 1.50 +P8M C29 C30 H12 110.842 1.50 +P8M C31 C30 H11 110.743 1.50 +P8M C31 C30 H12 110.743 1.50 +P8M H11 C30 H12 108.721 1.84 +P8M C24 C25 C26 120.814 1.50 +P8M C24 C25 H13 119.436 1.50 +P8M C26 C25 H13 119.750 1.50 +P8M C07 C10 C11 114.565 3.00 +P8M C07 C10 H14 108.497 1.50 +P8M C07 C10 H15 108.497 1.50 +P8M C11 C10 H14 108.619 1.50 +P8M C11 C10 H15 108.619 1.50 +P8M H14 C10 H15 107.669 1.50 +P8M S02 N01 H16 113.417 3.00 +P8M S02 N01 H17 113.417 3.00 +P8M H16 N01 H17 116.246 3.00 +P8M O43 S02 N01 107.150 1.50 +P8M O43 S02 O03 119.006 1.50 +P8M O43 S02 C04 107.997 1.50 +P8M N01 S02 O03 107.150 1.50 +P8M N01 S02 C04 108.529 1.72 +P8M O03 S02 C04 107.997 1.50 +P8M S02 C04 C05 121.212 3.00 +P8M S02 C04 C09 119.351 1.50 +P8M C05 C04 C09 119.437 2.79 +P8M F42 C05 C04 120.361 2.36 +P8M F42 C05 C06 118.890 1.50 +P8M C04 C05 C06 120.748 1.50 +P8M C05 C06 C07 119.609 1.50 +P8M C05 C06 H18 121.066 1.50 +P8M C07 C06 H18 119.325 1.50 +P8M C06 C07 C08 118.969 1.50 +P8M C06 C07 C10 120.483 1.50 +P8M C08 C07 C10 120.548 1.50 +P8M C09 C08 C07 121.064 1.50 +P8M C09 C08 H19 119.365 1.50 +P8M C07 C08 H19 119.572 1.50 +P8M C04 C09 C08 120.173 1.50 +P8M C04 C09 H20 119.863 1.50 +P8M C08 C09 H20 119.964 1.50 +P8M C12 C11 C23 107.306 1.50 +P8M C12 C11 C10 126.273 3.00 +P8M C23 C11 C10 126.421 3.00 +P8M N13 C12 C38 124.491 2.51 +P8M N13 C12 C11 107.689 3.00 +P8M C38 C12 C11 127.820 3.00 +P8M C14 N13 C12 129.456 3.00 +P8M C14 N13 N22 120.740 3.00 +P8M C12 N13 N22 109.804 1.50 +P8M N15 C14 N13 124.594 2.29 +P8M N15 C14 S21 114.731 1.50 +P8M N13 C14 S21 120.675 1.50 +P8M C16 N15 C14 107.919 3.00 +P8M C17 C16 N15 119.189 1.78 +P8M C17 C16 C20 126.763 3.00 +P8M N15 C16 C20 114.048 1.50 +P8M O19 C17 O18 124.668 1.50 +P8M O19 C17 C16 117.666 2.35 +P8M O18 C17 C16 117.666 2.35 +P8M C16 C20 S21 109.852 1.50 +P8M C16 C20 H22 125.766 1.50 +P8M S21 C20 H22 124.381 2.49 +P8M C20 S21 C14 93.450 1.50 +P8M N13 N22 C23 105.298 1.50 +P8M N22 C23 C11 109.903 1.50 +P8M N22 C23 C24 120.179 1.90 +P8M C11 C23 C24 129.918 2.25 +P8M C23 C24 C25 120.523 1.59 +P8M C23 C24 C36 120.578 1.50 +P8M C25 C24 C36 118.899 1.50 +P8M C25 C26 C27 120.284 1.67 +P8M C25 C26 C34 118.296 1.50 +P8M C27 C26 C34 121.420 1.50 +P8M C26 C27 C28 180.000 3.00 +P8M C27 C28 C29 180.000 3.00 +P8M C33 C29 C28 111.454 3.00 +P8M C33 C29 C30 104.768 2.86 +P8M C33 C29 H23 109.625 1.50 +P8M C28 C29 C30 111.454 3.00 +P8M C28 C29 H23 108.982 1.88 +P8M C30 C29 H23 109.625 1.50 +P8M C32 C31 C30 106.202 3.00 +P8M C32 C31 H24 110.565 1.50 +P8M C32 C31 H25 110.565 1.50 +P8M C30 C31 H24 110.744 1.50 +P8M C30 C31 H25 110.744 1.50 +P8M H24 C31 H25 108.604 1.88 +P8M C33 C32 C31 106.202 3.00 +P8M C33 C32 H26 110.744 1.50 +P8M C33 C32 H27 110.744 1.50 +P8M C31 C32 H26 110.565 1.50 +P8M C31 C32 H27 110.565 1.50 +P8M H26 C32 H27 108.604 1.88 +P8M C26 C34 C35 122.236 1.50 +P8M C26 C34 F37 118.856 1.50 +P8M C35 C34 F37 118.908 1.50 +P8M C36 C35 C34 118.725 1.50 +P8M C36 C35 H28 120.686 1.50 +P8M C34 C35 H28 120.589 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -327,46 +404,45 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -P8M sp3_sp3_62 C12 C38 C39 C40 -60.000 10.0 3 -P8M sp2_sp3_16 C11 C12 C38 H1 -30.000 10.0 6 -P8M sp2_sp3_3 C05 C04 S02 N01 30.000 10.0 6 -P8M const_sp2_sp2_4 S02 C04 C05 F42 0.000 5.0 2 -P8M sp2_sp2_5 N15 C14 N13 C12 180.000 5.0 2 -P8M const_sp2_sp2_7 F42 C05 C06 C07 180.000 5.0 2 -P8M const_10 C05 C06 C07 C10 180.000 10.0 2 -P8M const_15 C10 C07 C08 C09 180.000 10.0 2 -P8M const_17 C07 C08 C09 C04 0.000 10.0 2 -P8M const_24 C10 C11 C12 C38 0.000 10.0 2 -P8M sp2_sp2_9 C11 C23 C24 C25 180.000 5.0 2 -P8M const_28 C38 C12 N13 C14 0.000 10.0 2 -P8M sp3_sp3_37 C38 C39 C40 C41 60.000 10.0 3 -P8M sp3_sp3_85 H3 C39 C41 C40 -60.000 10.0 3 -P8M sp2_sp2_7 S21 C14 N13 C12 0.000 5.0 2 -P8M const_30 C14 N13 N22 C23 180.000 10.0 2 -P8M const_34 N13 C14 N15 C16 180.000 10.0 2 -P8M sp2_sp3_7 C06 C07 C10 H14 150.000 10.0 6 -P8M const_36 C17 C16 N15 C14 180.000 10.0 2 -P8M const_63 C05 C04 C09 C08 0.000 10.0 2 -P8M const_39 C17 C16 C20 S21 180.000 10.0 2 -P8M const_41 C16 C20 S21 C14 0.000 10.0 2 -P8M const_31 C11 C23 N22 N13 0.000 10.0 2 -P8M sp2_sp3_19 C12 C11 C10 H14 150.000 10.0 6 -P8M other_tor_1 S02 C04 C05 C06 90.000 10.0 1 -P8M const_58 C27 C26 C34 F37 0.000 10.0 2 -P8M other_tor_3 C09 C04 C05 C06 180.000 10.0 1 -P8M sp3_sp3_10 C30 C31 C32 C33 -60.000 10.0 3 -P8M const_61 F37 C34 C35 C36 180.000 10.0 2 -P8M const_45 C23 C24 C36 C35 180.000 10.0 2 -P8M const_75 H28 C35 C36 C24 180.000 10.0 2 -P8M sp3_sp3_78 C28 C29 C33 H10 180.000 10.0 3 -P8M sp3_sp3_1 C31 C32 C33 C29 60.000 10.0 3 -P8M sp3_sp3_31 C28 C29 C30 C31 180.000 10.0 3 -P8M sp3_sp3_19 C29 C30 C31 C32 60.000 10.0 3 -P8M const_49 C23 C24 C25 C26 180.000 10.0 2 -P8M const_52 C24 C25 C26 C27 180.000 10.0 2 -P8M sp2_sp3_10 C08 C07 C10 H14 -30.000 10.0 6 -P8M sp2_sp3_22 C23 C11 C10 H14 -30.000 10.0 6 -P8M sp3_sp3_58 H17 N01 S02 O03 60.000 10.0 3 +P8M sp3_sp3_1 C12 C38 C39 C40 -60.000 10.0 3 +P8M sp2_sp3_1 N13 C12 C38 C39 -90.000 20.0 6 +P8M sp2_sp3_2 C05 C04 S02 O43 150.000 20.0 6 +P8M const_0 S02 C04 C05 F42 0.000 0.0 1 +P8M const_1 S02 C04 C09 C08 180.000 0.0 1 +P8M const_2 F42 C05 C06 C07 180.000 0.0 1 +P8M const_3 C05 C06 C07 C10 180.000 0.0 1 +P8M const_4 C10 C07 C08 C09 180.000 0.0 1 +P8M const_5 C07 C08 C09 C04 0.000 0.0 1 +P8M const_6 C10 C11 C12 C38 0.000 0.0 1 +P8M const_7 C10 C11 C23 N22 180.000 0.0 1 +P8M const_8 C38 C12 N13 C14 0.000 0.0 1 +P8M sp3_sp3_2 C38 C39 C40 C41 60.000 10.0 3 +P8M sp3_sp3_3 C38 C39 C41 H6 180.000 10.0 3 +P8M sp2_sp2_1 N15 C14 N13 C12 180.000 5.0 2 +P8M const_9 C14 N13 N22 C23 180.000 0.0 1 +P8M const_10 N13 C14 N15 C16 180.000 0.0 1 +P8M const_11 N15 C14 S21 C20 0.000 0.0 1 +P8M const_12 C17 C16 N15 C14 180.000 0.0 1 +P8M sp2_sp2_2 N15 C16 C17 O19 0.000 5.0 2 +P8M const_13 C17 C16 C20 S21 180.000 0.0 1 +P8M const_14 C16 C20 S21 C14 0.000 0.0 1 +P8M const_15 C11 C23 N22 N13 0.000 0.0 1 +P8M sp2_sp2_3 N22 C23 C24 C25 0.000 5.0 2 +P8M const_16 C27 C26 C34 F37 0.000 0.0 1 +P8M sp3_sp3_4 C30 C31 C32 C33 -60.000 10.0 3 +P8M const_17 F37 C34 C35 C36 180.000 0.0 1 +P8M const_18 C23 C24 C36 C35 180.000 0.0 1 +P8M const_19 C34 C35 C36 C24 0.000 0.0 1 +P8M sp3_sp3_5 C28 C29 C33 C32 -60.000 10.0 3 +P8M sp3_sp3_6 C31 C32 C33 C29 60.000 10.0 3 +P8M sp3_sp3_7 C28 C29 C30 C31 180.000 10.0 3 +P8M sp3_sp3_8 C29 C30 C31 C32 60.000 10.0 3 +P8M const_20 C23 C24 C25 C26 180.000 0.0 1 +P8M const_21 C24 C25 C26 C27 180.000 0.0 1 +P8M sp2_sp3_3 C06 C07 C10 C11 -90.000 20.0 6 +P8M sp2_sp3_4 C12 C11 C10 C07 -90.000 20.0 6 +P8M sp3_sp3_9 H16 N01 S02 O43 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -375,78 +451,117 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -P8M chir_1 C39 C38 C40 C41 both -P8M chir_2 S02 O43 O03 N01 both -P8M chir_3 C29 C28 C33 C30 both +P8M chir_1 C39 C38 C40 C41 both +P8M chir_2 S02 O43 O03 N01 both +P8M chir_3 C29 C28 C33 C30 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -P8M plan-1 C04 0.020 -P8M plan-1 C05 0.020 -P8M plan-1 C06 0.020 -P8M plan-1 C07 0.020 -P8M plan-1 C08 0.020 -P8M plan-1 C09 0.020 -P8M plan-1 C10 0.020 -P8M plan-1 F42 0.020 -P8M plan-1 H18 0.020 -P8M plan-1 H19 0.020 -P8M plan-1 H20 0.020 -P8M plan-1 S02 0.020 -P8M plan-2 C10 0.020 -P8M plan-2 C11 0.020 -P8M plan-2 C12 0.020 -P8M plan-2 C14 0.020 -P8M plan-2 C23 0.020 -P8M plan-2 C24 0.020 -P8M plan-2 C38 0.020 -P8M plan-2 N13 0.020 -P8M plan-2 N22 0.020 -P8M plan-3 C14 0.020 -P8M plan-3 C16 0.020 -P8M plan-3 C17 0.020 -P8M plan-3 C20 0.020 -P8M plan-3 H22 0.020 -P8M plan-3 N13 0.020 -P8M plan-3 N15 0.020 -P8M plan-3 S21 0.020 -P8M plan-4 C23 0.020 -P8M plan-4 C24 0.020 -P8M plan-4 C25 0.020 -P8M plan-4 C26 0.020 -P8M plan-4 C27 0.020 -P8M plan-4 C34 0.020 -P8M plan-4 C35 0.020 -P8M plan-4 C36 0.020 -P8M plan-4 F37 0.020 -P8M plan-4 H13 0.020 -P8M plan-4 H28 0.020 -P8M plan-4 H8 0.020 -P8M plan-5 C16 0.020 -P8M plan-5 C17 0.020 -P8M plan-5 O18 0.020 -P8M plan-5 O19 0.020 +P8M plan-1 C04 0.020 +P8M plan-1 C05 0.020 +P8M plan-1 C06 0.020 +P8M plan-1 C07 0.020 +P8M plan-1 C08 0.020 +P8M plan-1 C09 0.020 +P8M plan-1 C10 0.020 +P8M plan-1 F42 0.020 +P8M plan-1 H18 0.020 +P8M plan-1 H19 0.020 +P8M plan-1 H20 0.020 +P8M plan-1 S02 0.020 +P8M plan-2 C10 0.020 +P8M plan-2 C11 0.020 +P8M plan-2 C12 0.020 +P8M plan-2 C14 0.020 +P8M plan-2 C23 0.020 +P8M plan-2 C24 0.020 +P8M plan-2 C38 0.020 +P8M plan-2 N13 0.020 +P8M plan-2 N22 0.020 +P8M plan-3 C14 0.020 +P8M plan-3 C16 0.020 +P8M plan-3 C17 0.020 +P8M plan-3 C20 0.020 +P8M plan-3 H22 0.020 +P8M plan-3 N13 0.020 +P8M plan-3 N15 0.020 +P8M plan-3 S21 0.020 +P8M plan-4 C23 0.020 +P8M plan-4 C24 0.020 +P8M plan-4 C25 0.020 +P8M plan-4 C26 0.020 +P8M plan-4 C27 0.020 +P8M plan-4 C34 0.020 +P8M plan-4 C35 0.020 +P8M plan-4 C36 0.020 +P8M plan-4 F37 0.020 +P8M plan-4 H13 0.020 +P8M plan-4 H28 0.020 +P8M plan-4 H8 0.020 +P8M plan-5 C16 0.020 +P8M plan-5 C17 0.020 +P8M plan-5 O18 0.020 +P8M plan-5 O19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +P8M ring-1 C04 YES +P8M ring-1 C05 YES +P8M ring-1 C06 YES +P8M ring-1 C07 YES +P8M ring-1 C08 YES +P8M ring-1 C09 YES +P8M ring-2 C11 YES +P8M ring-2 C12 YES +P8M ring-2 N13 YES +P8M ring-2 N22 YES +P8M ring-2 C23 YES +P8M ring-3 C39 NO +P8M ring-3 C40 NO +P8M ring-3 C41 NO +P8M ring-4 C14 YES +P8M ring-4 N15 YES +P8M ring-4 C16 YES +P8M ring-4 C20 YES +P8M ring-4 S21 YES +P8M ring-5 C36 YES +P8M ring-5 C25 YES +P8M ring-5 C24 YES +P8M ring-5 C26 YES +P8M ring-5 C34 YES +P8M ring-5 C35 YES +P8M ring-6 C33 NO +P8M ring-6 C30 NO +P8M ring-6 C29 NO +P8M ring-6 C31 NO +P8M ring-6 C32 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -P8M SMILES ACDLabs 12.01 C(c2c(Cc1cc(c(S(N)(=O)=O)cc1)F)c(nn2c3scc(n3)C(O)=O)c4ccc(c(c4)C#CC5CCCC5)F)C6CC6 -P8M InChI InChI 1.03 InChI=1S/C31H28F2N4O4S2/c32-24-11-10-22(16-21(24)9-7-18-3-1-2-4-18)29-23(13-20-8-12-28(25(33)14-20)43(34,40)41)27(15-19-5-6-19)37(36-29)31-35-26(17-42-31)30(38)39/h8,10-12,14,16-19H,1-6,13,15H2,(H,38,39)(H2,34,40,41) -P8M InChIKey InChI 1.03 KTCLNOGFWLXRFB-UHFFFAOYSA-N -P8M SMILES_CANONICAL CACTVS 3.385 N[S](=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2c4ccc(F)c(c4)C#CC5CCCC5)c6scc(n6)C(O)=O)cc1F -P8M SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2c4ccc(F)c(c4)C#CC5CCCC5)c6scc(n6)C(O)=O)cc1F -P8M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(c(cc1Cc2c(n(nc2c3ccc(c(c3)C#CC4CCCC4)F)c5nc(cs5)C(=O)O)CC6CC6)F)S(=O)(=O)N -P8M SMILES "OpenEye OEToolkits" 2.0.7 c1cc(c(cc1Cc2c(n(nc2c3ccc(c(c3)C#CC4CCCC4)F)c5nc(cs5)C(=O)O)CC6CC6)F)S(=O)(=O)N +P8M SMILES ACDLabs 12.01 "C(c2c(Cc1cc(c(S(N)(=O)=O)cc1)F)c(nn2c3scc(n3)C(O)=O)c4ccc(c(c4)C#CC5CCCC5)F)C6CC6" +P8M InChI InChI 1.03 "InChI=1S/C31H28F2N4O4S2/c32-24-11-10-22(16-21(24)9-7-18-3-1-2-4-18)29-23(13-20-8-12-28(25(33)14-20)43(34,40)41)27(15-19-5-6-19)37(36-29)31-35-26(17-42-31)30(38)39/h8,10-12,14,16-19H,1-6,13,15H2,(H,38,39)(H2,34,40,41)" +P8M InChIKey InChI 1.03 KTCLNOGFWLXRFB-UHFFFAOYSA-N +P8M SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2c4ccc(F)c(c4)C#CC5CCCC5)c6scc(n6)C(O)=O)cc1F" +P8M SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2c4ccc(F)c(c4)C#CC5CCCC5)c6scc(n6)C(O)=O)cc1F" +P8M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1Cc2c(n(nc2c3ccc(c(c3)C#CC4CCCC4)F)c5nc(cs5)C(=O)O)CC6CC6)F)S(=O)(=O)N" +P8M SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1Cc2c(n(nc2c3ccc(c(c3)C#CC4CCCC4)F)c5nc(cs5)C(=O)O)CC6CC6)F)S(=O)(=O)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -P8M acedrg 243 "dictionary generator" -P8M acedrg_database 11 "data source" -P8M rdkit 2017.03.2 "Chemoinformatics tool" -P8M refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +P8M acedrg 326 "dictionary generator" +P8M acedrg_database 12 "data source" +P8M rdkit 2023.03.3 "Chemoinformatics tool" +P8M servalcat 0.4.120 'optimization tool' diff --git a/p/P8V.cif b/p/P8V.cif index a1109fdb0..17fb885f5 100644 --- a/p/P8V.cif +++ b/p/P8V.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,168 +7,242 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -P8V P8V "2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-{3-[(5-methylthiophen-2-yl)ethynyl]phenyl}-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid" NON-POLYMER 67 43 . -# +P8V P8V "2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-{3-[(5-methylthiophen-2-yl)ethynyl]phenyl}-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid" NON-POLYMER 67 43 . + data_comp_P8V -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -P8V C07 C CSP 0 -29.095 24.474 -36.588 -P8V C08 C CSP 0 -27.961 24.787 -36.808 -P8V C10 C CR16 0 -25.561 24.944 -36.278 -P8V C13 C CR6 0 -25.124 26.469 -38.580 -P8V C15 C CR5 0 -24.884 27.281 -39.800 -P8V N16 N NRD5 0 -23.912 26.931 -40.644 -P8V C20 C CR5 0 -22.170 27.740 -44.875 -P8V C21 C CR15 0 -21.007 27.519 -44.143 -P8V C23 C C 0 -22.256 27.832 -46.345 -P8V C26 C CR5 0 -24.907 28.773 -41.442 -P8V C27 C CR5 0 -25.524 28.411 -40.254 -P8V C28 C CH2 0 -26.667 29.120 -39.592 -P8V C29 C CR6 0 -26.330 29.685 -38.227 -P8V C32 C CR6 0 -25.705 30.725 -35.709 -P8V C33 C CR6 0 -25.027 31.153 -36.849 -P8V C40 C CH2 0 -25.226 29.932 -42.342 -P8V C41 C CH1 0 -26.401 29.626 -43.233 -P8V C42 C CH2 0 -26.190 29.462 -44.699 -P8V C43 C CH2 0 -26.892 30.669 -44.177 -P8V C01 C CH3 0 -33.399 21.996 -34.935 -P8V C02 C CR5 0 -32.482 23.023 -35.484 -P8V C03 C CR15 0 -32.770 24.300 -35.943 -P8V C04 C CR15 0 -31.590 24.979 -36.396 -P8V C05 C CR5 0 -30.453 24.190 -36.262 -P8V C09 C CR6 0 -26.635 25.251 -37.124 -P8V C11 C CR16 0 -24.293 25.393 -36.583 -P8V C12 C CR16 0 -24.071 26.150 -37.723 -P8V C14 C CR16 0 -26.408 26.015 -38.272 -P8V C18 C CR5 0 -23.002 27.755 -42.725 -P8V C30 C CR16 0 -27.010 29.256 -37.095 -P8V C31 C CR16 0 -26.706 29.768 -35.845 -P8V C34 C CR16 0 -25.332 30.641 -38.092 -P8V F35 F F 0 -24.048 32.085 -36.754 -P8V N17 N NR5 0 -23.917 27.843 -41.662 -P8V N19 N NRD5 0 -23.306 27.875 -44.069 -P8V N37 N NT2 0 -26.239 32.668 -33.867 -P8V O24 O OC -1 -22.855 28.778 -46.815 -P8V O25 O O 0 -21.723 26.956 -46.995 -P8V O38 O O 0 -23.964 31.825 -34.129 -P8V O39 O O 0 -25.708 30.403 -33.129 -P8V S06 S S2 0 -30.849 22.706 -35.615 -P8V S22 S S2 0 -21.367 27.489 -42.517 -P8V S36 S S3 0 -25.324 31.375 -34.109 -P8V H1 H H 0 -25.704 24.431 -35.502 -P8V H2 H H 0 -20.130 27.399 -44.467 -P8V H3 H H 0 -27.414 28.493 -39.500 -P8V H4 H H 0 -26.964 29.854 -40.167 -P8V H5 H H 0 -24.447 30.147 -42.895 -P8V H6 H H 0 -25.435 30.717 -41.794 -P8V H7 H H 0 -27.095 29.051 -42.830 -P8V H8 H H 0 -25.283 29.578 -45.046 -P8V H9 H H 0 -26.726 28.789 -45.163 -P8V H10 H H 0 -26.413 31.522 -44.203 -P8V H11 H H 0 -27.857 30.734 -44.322 -P8V H12 H H 0 -32.947 21.139 -34.898 -P8V H13 H H 0 -34.180 21.922 -35.504 -P8V H14 H H 0 -33.675 22.252 -34.042 -P8V H15 H H 0 -33.632 24.679 -35.958 -P8V H16 H H 0 -31.581 25.857 -36.744 -P8V H17 H H 0 -23.570 25.184 -36.011 -P8V H18 H H 0 -23.203 26.451 -37.922 -P8V H19 H H 0 -27.118 26.223 -38.838 -P8V H20 H H 0 -27.689 28.607 -37.176 -P8V H21 H H 0 -27.177 29.467 -35.089 -P8V H22 H H 0 -24.861 30.938 -38.875 -P8V H23 H H 0 -26.532 32.731 -33.051 -P8V H24 H H 0 -25.901 33.393 -34.206 +P8V C07 C1 C CSP 0 -27.620 25.222 -35.377 +P8V C08 C2 C CSP 0 -26.880 24.961 -36.281 +P8V C10 C3 C CR16 0 -25.291 23.576 -37.570 +P8V C13 C4 C CR6 0 -24.925 25.681 -39.373 +P8V C15 C5 C CR5 0 -24.665 26.848 -40.270 +P8V N16 N1 N N20 0 -23.401 27.125 -40.608 +P8V C20 C6 C CR5 0 -20.611 29.978 -42.849 +P8V C21 C7 C CR15 0 -19.777 29.053 -42.302 +P8V C23 C8 C C 0 -20.207 31.160 -43.669 +P8V C26 C9 C CR5 0 -24.710 28.575 -41.719 +P8V C27 C10 C CR5 0 -25.530 27.679 -40.969 +P8V C28 C11 C CH2 0 -27.033 27.658 -40.952 +P8V C29 C12 C CR6 0 -27.760 28.135 -39.708 +P8V C32 C13 C CR6 0 -29.096 28.971 -37.395 +P8V C33 C14 C CR6 0 -28.011 29.680 -37.886 +P8V C40 C15 C CH2 0 -25.156 29.696 -42.622 +P8V C41 C16 C CH1 0 -25.315 29.214 -44.048 +P8V C42 C17 C CH2 0 -24.369 29.706 -45.105 +P8V C43 C18 C CH2 0 -25.796 30.151 -45.109 +P8V C01 C19 C CH3 0 -31.642 25.788 -31.913 +P8V C02 C20 C CR5 0 -30.358 25.915 -32.674 +P8V C03 C21 C CR15 0 -29.321 26.765 -32.457 +P8V C04 C22 C CR15 0 -28.244 26.619 -33.378 +P8V C05 C23 C CR5 0 -28.467 25.631 -34.315 +P8V C09 C24 C CR6 0 -25.974 24.778 -37.379 +P8V C11 C25 C CR16 0 -24.421 23.440 -38.635 +P8V C12 C26 C CR16 0 -24.198 24.499 -39.499 +P8V C14 C27 C CR16 0 -25.748 25.822 -38.262 +P8V C18 C28 C CR5 0 -22.164 28.703 -41.872 +P8V C30 C29 C CR16 0 -28.844 27.423 -39.219 +P8V C31 C30 C CR16 0 -29.511 27.826 -38.079 +P8V C34 C31 C CR16 0 -27.343 29.270 -39.029 +P8V F35 F1 F F 0 -27.587 30.789 -37.251 +P8V N17 N2 N NH0 0 -23.412 28.212 -41.446 +P8V N19 N3 N N20 0 -21.957 29.759 -42.596 +P8V N37 N4 N N32 0 -30.960 30.668 -36.349 +P8V O24 O1 O OC -1 -21.113 31.920 -44.098 +P8V O25 O2 O O 0 -18.979 31.330 -43.885 +P8V O38 O3 O O 0 -28.975 30.085 -35.067 +P8V O39 O4 O O 0 -30.732 28.418 -35.447 +P8V S06 S1 S S2 0 -30.014 24.913 -34.032 +P8V S22 S2 S S2 0 -20.697 27.891 -41.454 +P8V S36 S3 S S3 0 -29.944 29.501 -35.935 +P8V H1 H1 H H 0 -25.425 22.857 -36.975 +P8V H2 H2 H H 0 -18.836 29.046 -42.374 +P8V H3 H3 H H 0 -27.308 26.737 -41.125 +P8V H4 H4 H H 0 -27.359 28.188 -41.702 +P8V H5 H5 H H 0 -26.013 30.052 -42.308 +P8V H6 H6 H H 0 -24.503 30.424 -42.588 +P8V H7 H7 H H 0 -25.669 28.297 -44.158 +P8V H8 H8 H H 0 -23.729 30.412 -44.874 +P8V H9 H9 H H 0 -24.079 29.072 -45.794 +P8V H10 H10 H H 0 -26.386 29.789 -45.804 +P8V H11 H11 H H 0 -25.988 31.077 -44.852 +P8V H12 H12 H H 0 -31.968 24.880 -31.979 +P8V H13 H13 H H 0 -32.298 26.393 -32.282 +P8V H14 H14 H H 0 -31.489 26.007 -30.983 +P8V H15 H15 H H 0 -29.315 27.397 -31.757 +P8V H16 H16 H H 0 -27.457 27.140 -33.353 +P8V H17 H17 H H 0 -23.960 22.622 -38.765 +P8V H18 H18 H H 0 -23.622 24.385 -40.235 +P8V H19 H19 H H 0 -26.205 26.627 -38.129 +P8V H20 H20 H H 0 -29.131 26.645 -39.669 +P8V H21 H21 H H 0 -30.243 27.331 -37.768 +P8V H22 H22 H H 0 -26.599 29.761 -39.358 +P8V H23 H23 H H 0 -31.546 30.422 -36.927 +P8V H24 H24 H H 0 -31.252 31.119 -35.678 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +P8V C07 C(C[5a]C[5a]S[5a])(CC[6a]) +P8V C08 C(C[6a]C[6a]2)(CC[5a]) +P8V C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +P8V C13 C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|C<2>,1|C<4>,1|H<1>,1|N<3>,2|C<3>} +P8V C15 C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|H<1>,3|C<3>} +P8V N16 N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]2){1|N<2>,1|S<2>,2|C<3>,2|C<4>} +P8V C20 C[5a](C[5a]S[5a]H)(N[5a]C[5a])(COO){1|N<3>} +P8V C21 C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<3>} +P8V C23 C(C[5a]C[5a]N[5a])(O)2 +P8V C26 C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]C)(CC[3]HH){1|C<3>,1|N<2>,1|S<2>} +P8V C27 C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CC[6a]HH){3|C<3>} +P8V C28 C(C[5a]C[5a]2)(C[6a]C[6a]2)(H)2 +P8V C29 C[6a](C[6a]C[6a]H)2(CC[5a]HH){1|C<3>,1|F<1>,1|H<1>} +P8V C32 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SNOO){1|C<3>,2|H<1>} +P8V C33 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(F){1|C<3>,1|C<4>,1|H<1>} +P8V C40 C(C[5a]C[5a]N[5a])(C[3]C[3]2H)(H)2 +P8V C41 C[3](C[3]C[3]HH)2(CC[5a]HH)(H) +P8V C42 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +P8V C43 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +P8V C01 C(C[5a]C[5a]S[5a])(H)3 +P8V C02 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<2>,1|H<1>} +P8V C03 C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<2>} +P8V C04 C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>} +P8V C05 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<4>,1|H<1>} +P8V C09 C[6a](C[6a]C[6a]H)2(CC){1|H<1>,2|C<3>} +P8V C11 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|C<3>} +P8V C12 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +P8V C14 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|H<1>} +P8V C18 C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>} +P8V C30 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +P8V C31 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|F<1>} +P8V C34 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<3>,1|H<1>,1|S<4>} +P8V F35 F(C[6a]C[6a]2) +P8V N17 N[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,3|C<3>} +P8V N19 N[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]C){1|C<3>,1|H<1>,1|N<2>} +P8V N37 N(SC[6a]OO)(H)2 +P8V O24 O(CC[5a]O) +P8V O25 O(CC[5a]O) +P8V O38 O(SC[6a]NO) +P8V O39 O(SC[6a]NO) +P8V S06 S[5a](C[5a]C[5a]C)2{2|H<1>} +P8V S22 S[5a](C[5a]C[5a]H)(C[5a]N[5a]2){1|N<2>,2|C<3>} +P8V S36 S(C[6a]C[6a]2)(NHH)(O)2 +P8V H1 H(C[6a]C[6a]2) +P8V H2 H(C[5a]C[5a]S[5a]) +P8V H3 H(CC[5a]C[6a]H) +P8V H4 H(CC[5a]C[6a]H) +P8V H5 H(CC[5a]C[3]H) +P8V H6 H(CC[5a]C[3]H) +P8V H7 H(C[3]C[3]2C) +P8V H8 H(C[3]C[3]2H) +P8V H9 H(C[3]C[3]2H) +P8V H10 H(C[3]C[3]2H) +P8V H11 H(C[3]C[3]2H) +P8V H12 H(CC[5a]HH) +P8V H13 H(CC[5a]HH) +P8V H14 H(CC[5a]HH) +P8V H15 H(C[5a]C[5a]2) +P8V H16 H(C[5a]C[5a]2) +P8V H17 H(C[6a]C[6a]2) +P8V H18 H(C[6a]C[6a]2) +P8V H19 H(C[6a]C[6a]2) +P8V H20 H(C[6a]C[6a]2) +P8V H21 H(C[6a]C[6a]2) +P8V H22 H(C[6a]C[6a]2) +P8V H23 H(NHS) +P8V H24 H(NHS) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -P8V C23 O25 DOUBLE n 1.214 0.0200 1.214 0.0200 -P8V C42 C43 SINGLE n 1.491 0.0140 1.491 0.0140 -P8V C41 C43 SINGLE n 1.490 0.0113 1.490 0.0113 -P8V C41 C42 SINGLE n 1.490 0.0113 1.490 0.0113 -P8V C23 O24 SINGLE n 1.214 0.0200 1.214 0.0200 -P8V C20 C23 SINGLE n 1.476 0.0200 1.476 0.0200 -P8V C40 C41 SINGLE n 1.505 0.0117 1.505 0.0117 -P8V C20 C21 DOUBLE y 1.379 0.0196 1.379 0.0196 -P8V C21 S22 SINGLE y 1.695 0.0200 1.695 0.0200 -P8V C20 N19 SINGLE y 1.390 0.0100 1.390 0.0100 -P8V C18 N19 DOUBLE y 1.368 0.0200 1.368 0.0200 -P8V C18 S22 SINGLE y 1.695 0.0200 1.695 0.0200 -P8V C26 C40 SINGLE n 1.500 0.0100 1.500 0.0100 -P8V C18 N17 SINGLE n 1.405 0.0100 1.405 0.0100 -P8V C26 N17 SINGLE y 1.374 0.0115 1.374 0.0115 -P8V C26 C27 DOUBLE y 1.387 0.0200 1.387 0.0200 -P8V N16 N17 SINGLE y 1.366 0.0100 1.366 0.0100 -P8V C27 C28 SINGLE n 1.498 0.0100 1.498 0.0100 -P8V C15 C27 SINGLE y 1.375 0.0154 1.375 0.0154 -P8V C15 N16 DOUBLE y 1.333 0.0100 1.333 0.0100 -P8V C28 C29 SINGLE n 1.514 0.0100 1.514 0.0100 -P8V C13 C15 SINGLE n 1.484 0.0148 1.484 0.0148 -P8V C13 C12 DOUBLE y 1.391 0.0100 1.391 0.0100 -P8V C13 C14 SINGLE y 1.391 0.0100 1.391 0.0100 -P8V C29 C34 DOUBLE y 1.384 0.0100 1.384 0.0100 -P8V C29 C30 SINGLE y 1.384 0.0100 1.384 0.0100 -P8V C11 C12 SINGLE y 1.383 0.0100 1.383 0.0100 -P8V C33 C34 SINGLE y 1.374 0.0100 1.374 0.0100 -P8V C30 C31 DOUBLE y 1.382 0.0100 1.382 0.0100 -P8V C09 C14 DOUBLE y 1.394 0.0100 1.394 0.0100 -P8V C10 C11 DOUBLE y 1.377 0.0100 1.377 0.0100 -P8V C33 F35 SINGLE n 1.355 0.0100 1.355 0.0100 -P8V C32 C33 DOUBLE y 1.389 0.0100 1.389 0.0100 -P8V C10 C09 SINGLE y 1.398 0.0100 1.398 0.0100 -P8V C08 C09 SINGLE n 1.440 0.0103 1.440 0.0103 -P8V C32 C31 SINGLE y 1.388 0.0100 1.388 0.0100 -P8V C32 S36 SINGLE n 1.767 0.0100 1.767 0.0100 -P8V C07 C08 TRIPLE n 1.196 0.0144 1.196 0.0144 -P8V C07 C05 SINGLE n 1.425 0.0114 1.425 0.0114 -P8V N37 S36 SINGLE n 1.603 0.0110 1.603 0.0110 -P8V C04 C05 DOUBLE y 1.385 0.0125 1.385 0.0125 -P8V C05 S06 SINGLE y 1.695 0.0200 1.695 0.0200 -P8V O39 S36 DOUBLE n 1.433 0.0100 1.433 0.0100 -P8V O38 S36 DOUBLE n 1.433 0.0100 1.433 0.0100 -P8V C03 C04 SINGLE y 1.396 0.0200 1.396 0.0200 -P8V C02 S06 SINGLE y 1.695 0.0200 1.695 0.0200 -P8V C02 C03 DOUBLE y 1.373 0.0200 1.373 0.0200 -P8V C01 C02 SINGLE n 1.481 0.0100 1.481 0.0100 -P8V C10 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -P8V C21 H2 SINGLE n 1.082 0.0130 0.942 0.0200 -P8V C28 H3 SINGLE n 1.089 0.0100 0.980 0.0139 -P8V C28 H4 SINGLE n 1.089 0.0100 0.980 0.0139 -P8V C40 H5 SINGLE n 1.089 0.0100 0.980 0.0157 -P8V C40 H6 SINGLE n 1.089 0.0100 0.980 0.0157 -P8V C41 H7 SINGLE n 1.089 0.0100 0.987 0.0172 -P8V C42 H8 SINGLE n 1.089 0.0100 0.978 0.0171 -P8V C42 H9 SINGLE n 1.089 0.0100 0.978 0.0171 -P8V C43 H10 SINGLE n 1.089 0.0100 0.978 0.0171 -P8V C43 H11 SINGLE n 1.089 0.0100 0.978 0.0171 -P8V C01 H12 SINGLE n 1.089 0.0100 0.969 0.0144 -P8V C01 H13 SINGLE n 1.089 0.0100 0.969 0.0144 -P8V C01 H14 SINGLE n 1.089 0.0100 0.969 0.0144 -P8V C03 H15 SINGLE n 1.082 0.0130 0.942 0.0153 -P8V C04 H16 SINGLE n 1.082 0.0130 0.944 0.0130 -P8V C11 H17 SINGLE n 1.082 0.0130 0.945 0.0124 -P8V C12 H18 SINGLE n 1.082 0.0130 0.940 0.0143 -P8V C14 H19 SINGLE n 1.082 0.0130 0.932 0.0100 -P8V C30 H20 SINGLE n 1.082 0.0130 0.943 0.0173 -P8V C31 H21 SINGLE n 1.082 0.0130 0.940 0.0163 -P8V C34 H22 SINGLE n 1.082 0.0130 0.961 0.0200 -P8V N37 H23 SINGLE n 1.036 0.0160 0.869 0.0200 -P8V N37 H24 SINGLE n 1.036 0.0160 0.869 0.0200 +P8V C23 O25 DOUBLE n 1.256 0.0190 1.256 0.0190 +P8V C42 C43 SINGLE n 1.494 0.0133 1.494 0.0133 +P8V C41 C43 SINGLE n 1.493 0.0194 1.493 0.0194 +P8V C41 C42 SINGLE n 1.493 0.0194 1.493 0.0194 +P8V C23 O24 SINGLE n 1.256 0.0190 1.256 0.0190 +P8V C20 C23 SINGLE n 1.487 0.0156 1.487 0.0156 +P8V C40 C41 SINGLE n 1.507 0.0140 1.507 0.0140 +P8V C20 C21 DOUBLE y 1.357 0.0107 1.357 0.0107 +P8V C21 S22 SINGLE y 1.710 0.0100 1.710 0.0100 +P8V C20 N19 SINGLE y 1.383 0.0100 1.383 0.0100 +P8V C18 N19 DOUBLE y 1.296 0.0102 1.296 0.0102 +P8V C18 S22 SINGLE y 1.729 0.0100 1.729 0.0100 +P8V C26 C40 SINGLE n 1.500 0.0126 1.500 0.0126 +P8V C18 N17 SINGLE n 1.400 0.0100 1.400 0.0100 +P8V C26 N17 SINGLE y 1.366 0.0132 1.366 0.0132 +P8V C26 C27 DOUBLE y 1.414 0.0200 1.414 0.0200 +P8V N16 N17 SINGLE y 1.367 0.0134 1.367 0.0134 +P8V C27 C28 SINGLE n 1.496 0.0100 1.496 0.0100 +P8V C15 C27 SINGLE y 1.382 0.0111 1.382 0.0111 +P8V C15 N16 DOUBLE y 1.335 0.0100 1.335 0.0100 +P8V C28 C29 SINGLE n 1.513 0.0100 1.513 0.0100 +P8V C13 C15 SINGLE n 1.479 0.0148 1.479 0.0148 +P8V C13 C12 DOUBLE y 1.392 0.0100 1.392 0.0100 +P8V C13 C14 SINGLE y 1.389 0.0100 1.389 0.0100 +P8V C29 C34 DOUBLE y 1.384 0.0100 1.384 0.0100 +P8V C29 C30 SINGLE y 1.384 0.0100 1.384 0.0100 +P8V C11 C12 SINGLE y 1.384 0.0100 1.384 0.0100 +P8V C33 C34 SINGLE y 1.385 0.0116 1.385 0.0116 +P8V C30 C31 DOUBLE y 1.382 0.0100 1.382 0.0100 +P8V C09 C14 DOUBLE y 1.387 0.0100 1.387 0.0100 +P8V C10 C11 DOUBLE y 1.382 0.0121 1.382 0.0121 +P8V C33 F35 SINGLE n 1.346 0.0100 1.346 0.0100 +P8V C32 C33 DOUBLE y 1.386 0.0120 1.386 0.0120 +P8V C10 C09 SINGLE y 1.396 0.0100 1.396 0.0100 +P8V C08 C09 SINGLE n 1.435 0.0100 1.435 0.0100 +P8V C32 C31 SINGLE y 1.397 0.0136 1.397 0.0136 +P8V C32 S36 SINGLE n 1.768 0.0100 1.768 0.0100 +P8V C07 C08 TRIPLE n 1.196 0.0100 1.196 0.0100 +P8V C07 C05 SINGLE n 1.418 0.0100 1.418 0.0100 +P8V N37 S36 SINGLE n 1.602 0.0108 1.602 0.0108 +P8V C04 C05 DOUBLE y 1.374 0.0200 1.374 0.0200 +P8V C05 S06 SINGLE y 1.732 0.0104 1.732 0.0104 +P8V O39 S36 DOUBLE n 1.426 0.0100 1.426 0.0100 +P8V O38 S36 DOUBLE n 1.426 0.0100 1.426 0.0100 +P8V C03 C04 SINGLE y 1.410 0.0200 1.410 0.0200 +P8V C02 S06 SINGLE y 1.727 0.0160 1.727 0.0160 +P8V C02 C03 DOUBLE y 1.356 0.0110 1.356 0.0110 +P8V C01 C02 SINGLE n 1.498 0.0134 1.498 0.0134 +P8V C10 H1 SINGLE n 1.085 0.0150 0.943 0.0163 +P8V C21 H2 SINGLE n 1.085 0.0150 0.944 0.0200 +P8V C28 H3 SINGLE n 1.092 0.0100 0.976 0.0110 +P8V C28 H4 SINGLE n 1.092 0.0100 0.976 0.0110 +P8V C40 H5 SINGLE n 1.092 0.0100 0.980 0.0162 +P8V C40 H6 SINGLE n 1.092 0.0100 0.980 0.0162 +P8V C41 H7 SINGLE n 1.092 0.0100 0.989 0.0127 +P8V C42 H8 SINGLE n 1.092 0.0100 0.980 0.0132 +P8V C42 H9 SINGLE n 1.092 0.0100 0.980 0.0132 +P8V C43 H10 SINGLE n 1.092 0.0100 0.980 0.0132 +P8V C43 H11 SINGLE n 1.092 0.0100 0.980 0.0132 +P8V C01 H12 SINGLE n 1.092 0.0100 0.967 0.0122 +P8V C01 H13 SINGLE n 1.092 0.0100 0.967 0.0122 +P8V C01 H14 SINGLE n 1.092 0.0100 0.967 0.0122 +P8V C03 H15 SINGLE n 1.085 0.0150 0.943 0.0157 +P8V C04 H16 SINGLE n 1.085 0.0150 0.944 0.0107 +P8V C11 H17 SINGLE n 1.085 0.0150 0.948 0.0134 +P8V C12 H18 SINGLE n 1.085 0.0150 0.941 0.0141 +P8V C14 H19 SINGLE n 1.085 0.0150 0.937 0.0100 +P8V C30 H20 SINGLE n 1.085 0.0150 0.944 0.0143 +P8V C31 H21 SINGLE n 1.085 0.0150 0.937 0.0168 +P8V C34 H22 SINGLE n 1.085 0.0150 0.951 0.0200 +P8V N37 H23 SINGLE n 1.018 0.0520 0.860 0.0200 +P8V N37 H24 SINGLE n 1.018 0.0520 0.860 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -177,129 +250,130 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -P8V C08 C07 C05 177.268 1.79 -P8V C09 C08 C07 176.888 1.50 -P8V C11 C10 C09 120.224 1.50 -P8V C11 C10 H1 119.859 1.50 -P8V C09 C10 H1 119.917 1.50 -P8V C15 C13 C12 120.633 1.50 -P8V C15 C13 C14 120.584 1.50 -P8V C12 C13 C14 118.784 1.50 -P8V C27 C15 N16 109.836 1.50 -P8V C27 C15 C13 130.272 1.50 -P8V N16 C15 C13 119.892 1.50 -P8V N17 N16 C15 105.999 1.50 -P8V C23 C20 C21 129.033 3.00 -P8V C23 C20 N19 122.418 1.69 -P8V C21 C20 N19 108.549 1.50 -P8V C20 C21 S22 108.377 3.00 -P8V C20 C21 H2 128.377 1.50 -P8V S22 C21 H2 123.246 3.00 -P8V O25 C23 O24 124.852 1.50 -P8V O25 C23 C20 117.574 1.50 -P8V O24 C23 C20 117.574 1.50 -P8V C40 C26 N17 124.498 1.69 -P8V C40 C26 C27 128.148 1.83 -P8V N17 C26 C27 107.354 2.30 -P8V C26 C27 C28 125.877 1.59 -P8V C26 C27 C15 107.281 2.27 -P8V C28 C27 C15 126.842 3.00 -P8V C27 C28 C29 113.996 2.95 -P8V C27 C28 H3 108.768 1.50 -P8V C27 C28 H4 108.768 1.50 -P8V C29 C28 H3 108.614 1.50 -P8V C29 C28 H4 108.614 1.50 -P8V H3 C28 H4 107.838 1.50 -P8V C28 C29 C34 120.571 1.50 -P8V C28 C29 C30 120.503 1.50 -P8V C34 C29 C30 118.925 1.50 -P8V C33 C32 C31 119.418 1.74 -P8V C33 C32 S36 121.111 2.45 -P8V C31 C32 S36 119.471 1.50 -P8V C34 C33 F35 118.926 1.50 -P8V C34 C33 C32 120.774 1.50 -P8V F35 C33 C32 120.301 1.50 -P8V C41 C40 C26 109.471 3.00 -P8V C41 C40 H5 108.803 1.50 -P8V C41 C40 H6 108.803 1.50 -P8V C26 C40 H5 108.947 1.50 -P8V C26 C40 H6 108.947 1.50 -P8V H5 C40 H6 107.814 1.50 -P8V C43 C41 C42 59.938 1.50 -P8V C43 C41 C40 119.049 1.50 -P8V C43 C41 H7 115.552 1.50 -P8V C42 C41 C40 119.049 1.50 -P8V C42 C41 H7 115.552 1.50 -P8V C40 C41 H7 114.605 1.50 -P8V C43 C42 C41 60.067 1.50 -P8V C43 C42 H8 117.759 1.50 -P8V C43 C42 H9 117.759 1.50 -P8V C41 C42 H8 117.752 1.50 -P8V C41 C42 H9 117.752 1.50 -P8V H8 C42 H9 114.868 1.50 -P8V C42 C43 C41 60.067 1.50 -P8V C42 C43 H10 117.759 1.50 -P8V C42 C43 H11 117.759 1.50 -P8V C41 C43 H10 117.752 1.50 -P8V C41 C43 H11 117.752 1.50 -P8V H10 C43 H11 114.868 1.50 -P8V C02 C01 H12 109.576 1.50 -P8V C02 C01 H13 109.576 1.50 -P8V C02 C01 H14 109.576 1.50 -P8V H12 C01 H13 109.334 1.50 -P8V H12 C01 H14 109.334 1.50 -P8V H13 C01 H14 109.334 1.50 -P8V S06 C02 C03 108.347 3.00 -P8V S06 C02 C01 120.945 3.00 -P8V C03 C02 C01 130.708 2.48 -P8V C04 C03 C02 107.742 1.50 -P8V C04 C03 H15 125.883 1.50 -P8V C02 C03 H15 126.375 1.50 -P8V C05 C04 C03 107.217 1.50 -P8V C05 C04 H16 127.292 2.63 -P8V C03 C04 H16 125.491 1.50 -P8V C07 C05 C04 130.619 1.50 -P8V C07 C05 S06 121.034 3.00 -P8V C04 C05 S06 108.347 3.00 -P8V C14 C09 C10 119.419 1.50 -P8V C14 C09 C08 120.390 1.50 -P8V C10 C09 C08 120.190 1.50 -P8V C12 C11 C10 120.661 1.50 -P8V C12 C11 H17 119.614 1.50 -P8V C10 C11 H17 119.725 1.50 -P8V C13 C12 C11 120.696 1.50 -P8V C13 C12 H18 119.575 1.50 -P8V C11 C12 H18 119.729 1.50 -P8V C13 C14 C09 120.217 1.50 -P8V C13 C14 H19 119.814 1.50 -P8V C09 C14 H19 119.969 1.50 -P8V N19 C18 S22 108.377 3.00 -P8V N19 C18 N17 126.478 2.02 -P8V S22 C18 N17 125.145 3.00 -P8V C29 C30 C31 121.103 1.50 -P8V C29 C30 H20 119.542 1.50 -P8V C31 C30 H20 119.355 1.50 -P8V C30 C31 C32 120.278 1.50 -P8V C30 C31 H21 119.910 1.50 -P8V C32 C31 H21 119.811 1.50 -P8V C29 C34 C33 119.502 1.50 -P8V C29 C34 H22 119.429 1.50 -P8V C33 C34 H22 121.069 1.50 -P8V C18 N17 C26 128.729 2.13 -P8V C18 N17 N16 121.741 1.59 -P8V C26 N17 N16 109.530 1.50 -P8V C20 N19 C18 106.320 1.50 -P8V S36 N37 H23 113.070 3.00 -P8V S36 N37 H24 113.070 3.00 -P8V H23 N37 H24 115.993 3.00 -P8V C05 S06 C02 108.347 3.00 -P8V C21 S22 C18 108.377 3.00 -P8V C32 S36 N37 108.348 1.50 -P8V C32 S36 O39 108.022 1.50 -P8V C32 S36 O38 108.022 1.50 -P8V N37 S36 O39 107.154 1.50 -P8V N37 S36 O38 107.154 1.50 -P8V O39 S36 O38 118.954 1.50 +P8V C08 C07 C05 180.000 3.00 +P8V C09 C08 C07 180.000 3.00 +P8V C11 C10 C09 120.122 1.50 +P8V C11 C10 H1 119.918 1.50 +P8V C09 C10 H1 119.959 1.50 +P8V C15 C13 C12 120.496 1.50 +P8V C15 C13 C14 120.441 1.59 +P8V C12 C13 C14 119.063 1.50 +P8V C27 C15 N16 109.903 1.50 +P8V C27 C15 C13 129.918 2.25 +P8V N16 C15 C13 120.179 1.90 +P8V N17 N16 C15 105.298 1.50 +P8V C23 C20 C21 126.763 3.00 +P8V C23 C20 N19 119.189 1.78 +P8V C21 C20 N19 114.048 1.50 +P8V C20 C21 S22 109.852 1.50 +P8V C20 C21 H2 125.766 1.50 +P8V S22 C21 H2 124.381 2.49 +P8V O25 C23 O24 124.668 1.50 +P8V O25 C23 C20 117.666 2.35 +P8V O24 C23 C20 117.666 2.35 +P8V C40 C26 N17 124.491 2.51 +P8V C40 C26 C27 127.820 3.00 +P8V N17 C26 C27 107.689 3.00 +P8V C26 C27 C28 126.273 3.00 +P8V C26 C27 C15 107.306 1.50 +P8V C28 C27 C15 126.421 3.00 +P8V C27 C28 C29 114.565 3.00 +P8V C27 C28 H3 108.619 1.50 +P8V C27 C28 H4 108.619 1.50 +P8V C29 C28 H3 108.497 1.50 +P8V C29 C28 H4 108.497 1.50 +P8V H3 C28 H4 107.669 1.50 +P8V C28 C29 C34 120.483 1.50 +P8V C28 C29 C30 120.548 1.50 +P8V C34 C29 C30 118.969 1.50 +P8V C33 C32 C31 119.437 2.79 +P8V C33 C32 S36 121.212 3.00 +P8V C31 C32 S36 119.351 1.50 +P8V C34 C33 F35 118.890 1.50 +P8V C34 C33 C32 120.748 1.50 +P8V F35 C33 C32 120.361 2.36 +P8V C41 C40 C26 109.471 3.00 +P8V C41 C40 H5 108.846 1.50 +P8V C41 C40 H6 108.846 1.50 +P8V C26 C40 H5 109.094 1.50 +P8V C26 C40 H6 109.094 1.50 +P8V H5 C40 H6 107.859 1.65 +P8V C43 C41 C42 59.769 1.50 +P8V C43 C41 C40 118.626 1.58 +P8V C43 C41 H7 115.215 3.00 +P8V C42 C41 C40 118.626 1.58 +P8V C42 C41 H7 115.215 3.00 +P8V C40 C41 H7 116.038 1.50 +P8V C43 C42 C41 60.114 1.50 +P8V C43 C42 H8 117.797 2.46 +P8V C43 C42 H9 117.797 2.46 +P8V C41 C42 H8 117.756 1.50 +P8V C41 C42 H9 117.756 1.50 +P8V H8 C42 H9 114.685 3.00 +P8V C42 C43 C41 60.114 1.50 +P8V C42 C43 H10 117.797 2.46 +P8V C42 C43 H11 117.797 2.46 +P8V C41 C43 H10 117.756 1.50 +P8V C41 C43 H11 117.756 1.50 +P8V H10 C43 H11 114.685 3.00 +P8V C02 C01 H12 109.535 1.50 +P8V C02 C01 H13 109.535 1.50 +P8V C02 C01 H14 109.535 1.50 +P8V H12 C01 H13 109.417 1.50 +P8V H12 C01 H14 109.417 1.50 +P8V H13 C01 H14 109.417 1.50 +P8V S06 C02 C03 110.059 1.50 +P8V S06 C02 C01 121.203 1.50 +P8V C03 C02 C01 128.737 1.50 +P8V C04 C03 C02 113.257 1.50 +P8V C04 C03 H15 123.407 1.50 +P8V C02 C03 H15 123.336 1.50 +P8V C05 C04 C03 110.671 3.00 +P8V C05 C04 H16 124.676 2.02 +P8V C03 C04 H16 124.654 1.50 +P8V C07 C05 C04 128.268 1.87 +P8V C07 C05 S06 121.869 1.50 +P8V C04 C05 S06 109.863 1.50 +P8V C14 C09 C10 118.603 1.50 +P8V C14 C09 C08 120.689 1.67 +P8V C10 C09 C08 120.707 1.50 +P8V C12 C11 C10 120.529 1.50 +P8V C12 C11 H17 119.692 1.50 +P8V C10 C11 H17 119.779 1.50 +P8V C13 C12 C11 120.704 1.50 +P8V C13 C12 H18 119.579 1.50 +P8V C11 C12 H18 119.717 1.50 +P8V C13 C14 C09 120.978 1.50 +P8V C13 C14 H19 119.676 1.50 +P8V C09 C14 H19 119.346 1.50 +P8V N19 C18 S22 114.731 1.50 +P8V N19 C18 N17 124.594 2.29 +P8V S22 C18 N17 120.675 1.50 +P8V C29 C30 C31 121.064 1.50 +P8V C29 C30 H20 119.572 1.50 +P8V C31 C30 H20 119.365 1.50 +P8V C30 C31 C32 120.173 1.50 +P8V C30 C31 H21 119.964 1.50 +P8V C32 C31 H21 119.863 1.50 +P8V C29 C34 C33 119.609 1.50 +P8V C29 C34 H22 119.325 1.50 +P8V C33 C34 H22 121.066 1.50 +P8V C18 N17 C26 129.456 3.00 +P8V C18 N17 N16 120.740 3.00 +P8V C26 N17 N16 109.804 1.50 +P8V C20 N19 C18 107.919 3.00 +P8V S36 N37 H23 113.417 3.00 +P8V S36 N37 H24 113.417 3.00 +P8V H23 N37 H24 116.246 3.00 +P8V C05 S06 C02 96.150 1.50 +P8V C21 S22 C18 93.450 1.50 +P8V C32 S36 N37 108.529 1.72 +P8V C32 S36 O39 107.997 1.50 +P8V C32 S36 O38 107.997 1.50 +P8V N37 S36 O39 107.150 1.50 +P8V N37 S36 O38 107.150 1.50 +P8V O39 S36 O38 119.006 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -310,48 +384,46 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -P8V other_tor_3 C05 C07 C08 C09 180.000 10.0 1 -P8V sp3_sp3_38 H23 N37 S36 O39 -60.000 10.0 3 -P8V sp2_sp3_11 C15 C27 C28 C29 90.000 10.0 6 -P8V sp2_sp3_17 C30 C29 C28 C27 90.000 10.0 6 -P8V const_86 C14 C09 C10 H1 180.000 10.0 2 -P8V const_59 C28 C29 C34 C33 180.000 10.0 2 -P8V const_68 S36 C32 C33 F35 0.000 10.0 2 -P8V const_70 C30 C31 C32 S36 180.000 10.0 2 -P8V sp2_sp3_24 C31 C32 S36 N37 -150.000 10.0 6 -P8V const_63 F35 C33 C34 C29 180.000 10.0 2 -P8V sp3_sp3_32 H5 C40 C41 C43 180.000 10.0 3 -P8V sp3_sp3_25 H7 C41 C42 C43 -60.000 10.0 3 -P8V sp3_sp3_1 C40 C41 C43 C42 60.000 10.0 3 -P8V sp2_sp3_28 C03 C02 C01 H12 -30.000 10.0 6 -P8V sp2_sp3_20 C33 C32 S36 O38 -90.000 10.0 6 -P8V sp2_sp3_26 S06 C02 C01 H13 -90.000 10.0 6 -P8V const_sp2_sp2_2 C01 C02 S06 C05 180.000 5.0 2 -P8V const_sp2_sp2_9 C02 C03 C04 C05 0.000 5.0 2 -P8V const_sp2_sp2_6 C03 C04 C05 C07 180.000 5.0 2 -P8V const_sp2_sp2_4 C07 C05 S06 C02 180.000 5.0 2 -P8V const_31 C08 C09 C14 C13 180.000 10.0 2 -P8V const_17 C10 C11 C12 C13 0.000 10.0 2 -P8V sp2_sp2_8 S22 C18 N17 N16 180.000 5.0 2 -P8V const_55 S22 C18 N19 C20 0.000 10.0 2 -P8V const_53 N19 C18 S22 C21 0.000 10.0 2 -P8V const_73 C29 C30 C31 C32 0.000 10.0 2 -P8V other_tor_2 C07 C08 C09 C10 -90.000 10.0 1 -P8V const_13 C09 C10 C11 C12 0.000 10.0 2 -P8V sp3_sp3_41 H24 N37 S36 O39 180.000 10.0 3 -P8V const_22 C11 C12 C13 C15 180.000 10.0 2 -P8V const_27 C15 C13 C14 C09 180.000 10.0 2 -P8V sp2_sp2_12 C14 C13 C15 N16 180.000 5.0 2 -P8V const_34 N16 C15 C27 C28 180.000 10.0 2 -P8V sp2_sp3_14 C34 C29 C28 C27 -90.000 10.0 6 -P8V const_46 C15 N16 N17 C18 180.000 10.0 2 -P8V sp2_sp3_3 N17 C26 C40 H6 30.000 10.0 6 -P8V const_49 C23 C20 C21 S22 180.000 10.0 2 -P8V sp2_sp2_4 N19 C20 C23 O24 180.000 5.0 2 -P8V const_51 C20 C21 S22 C18 0.000 10.0 2 -P8V const_40 C40 C26 C27 C28 0.000 10.0 2 -P8V sp2_sp3_5 C27 C26 C40 C41 90.000 10.0 6 -P8V const_44 C40 C26 N17 C18 0.000 10.0 2 +P8V sp2_sp3_1 C26 C27 C28 C29 -90.000 20.0 6 +P8V sp2_sp3_2 C34 C29 C28 H4 30.000 20.0 6 +P8V const_0 C28 C29 C30 H20 0.000 0.0 1 +P8V const_1 C28 C29 C34 C33 180.000 0.0 1 +P8V const_2 S36 C32 C33 F35 0.000 0.0 1 +P8V const_3 C30 C31 C32 S36 180.000 0.0 1 +P8V sp2_sp3_3 C31 C32 S36 O39 -30.000 20.0 6 +P8V const_4 F35 C33 C34 C29 180.000 0.0 1 +P8V sp3_sp3_1 C26 C40 C41 H7 60.000 10.0 3 +P8V sp3_sp3_2 C40 C41 C42 H8 180.000 10.0 3 +P8V sp3_sp3_3 C40 C41 C43 C42 60.000 10.0 3 +P8V sp2_sp3_4 S06 C02 C01 H13 -90.000 20.0 6 +P8V const_5 C01 C02 C03 H15 0.000 0.0 1 +P8V const_6 C01 C02 S06 C05 180.000 0.0 1 +P8V const_7 C02 C03 C04 C05 0.000 0.0 1 +P8V const_8 C03 C04 C05 C07 180.000 0.0 1 +P8V const_9 C07 C05 S06 C02 180.000 0.0 1 +P8V const_10 C08 C09 C14 C13 180.000 0.0 1 +P8V const_11 C10 C11 C12 C13 0.000 0.0 1 +P8V sp2_sp2_1 N19 C18 N17 N16 0.000 5.0 2 +P8V const_12 S22 C18 N19 C20 0.000 0.0 1 +P8V const_13 N19 C18 S22 C21 0.000 0.0 1 +P8V const_14 C29 C30 C31 C32 0.000 0.0 1 +P8V const_15 C08 C09 C10 H1 0.000 0.0 1 +P8V const_16 C09 C10 C11 C12 0.000 0.0 1 +P8V sp3_sp3_4 H23 N37 S36 C32 60.000 10.0 3 +P8V const_17 C11 C12 C13 C15 180.000 0.0 1 +P8V const_18 C15 C13 C14 C09 180.000 0.0 1 +P8V sp2_sp2_2 C12 C13 C15 N16 0.000 5.0 2 +P8V const_19 N16 C15 C27 C28 180.000 0.0 1 +P8V const_20 C13 C15 N16 N17 180.000 0.0 1 +P8V const_21 C15 N16 N17 C18 180.000 0.0 1 +P8V sp2_sp3_5 N17 C26 C40 H5 150.000 20.0 6 +P8V const_22 C23 C20 C21 S22 180.000 0.0 1 +P8V sp2_sp2_3 C21 C20 C23 O24 0.000 5.0 2 +P8V const_23 C20 C21 S22 C18 0.000 0.0 1 +P8V const_24 C40 C26 C27 C28 0.000 0.0 1 +P8V sp2_sp3_6 N17 C26 C40 H6 30.000 20.0 6 +P8V const_25 C40 C26 N17 C18 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -360,86 +432,125 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -P8V chir_1 C41 C40 C43 C42 both -P8V chir_2 S36 O39 O38 N37 both +P8V chir_1 C41 C40 C43 C42 both +P8V chir_2 S36 O39 O38 N37 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -P8V plan-1 C13 0.020 -P8V plan-1 C15 0.020 -P8V plan-1 C18 0.020 -P8V plan-1 C26 0.020 -P8V plan-1 C27 0.020 -P8V plan-1 C28 0.020 -P8V plan-1 C40 0.020 -P8V plan-1 N16 0.020 -P8V plan-1 N17 0.020 -P8V plan-2 C28 0.020 -P8V plan-2 C29 0.020 -P8V plan-2 C30 0.020 -P8V plan-2 C31 0.020 -P8V plan-2 C32 0.020 -P8V plan-2 C33 0.020 -P8V plan-2 C34 0.020 -P8V plan-2 F35 0.020 -P8V plan-2 H20 0.020 -P8V plan-2 H21 0.020 -P8V plan-2 H22 0.020 -P8V plan-2 S36 0.020 -P8V plan-3 C01 0.020 -P8V plan-3 C02 0.020 -P8V plan-3 C03 0.020 -P8V plan-3 C04 0.020 -P8V plan-3 C05 0.020 -P8V plan-3 C07 0.020 -P8V plan-3 H15 0.020 -P8V plan-3 H16 0.020 -P8V plan-3 S06 0.020 -P8V plan-4 C08 0.020 -P8V plan-4 C09 0.020 -P8V plan-4 C10 0.020 -P8V plan-4 C11 0.020 -P8V plan-4 C12 0.020 -P8V plan-4 C13 0.020 -P8V plan-4 C14 0.020 -P8V plan-4 C15 0.020 -P8V plan-4 H1 0.020 -P8V plan-4 H17 0.020 -P8V plan-4 H18 0.020 -P8V plan-4 H19 0.020 -P8V plan-5 C18 0.020 -P8V plan-5 C20 0.020 -P8V plan-5 C21 0.020 -P8V plan-5 C23 0.020 -P8V plan-5 H2 0.020 -P8V plan-5 N17 0.020 -P8V plan-5 N19 0.020 -P8V plan-5 S22 0.020 -P8V plan-6 C20 0.020 -P8V plan-6 C23 0.020 -P8V plan-6 O24 0.020 -P8V plan-6 O25 0.020 +P8V plan-1 C13 0.020 +P8V plan-1 C15 0.020 +P8V plan-1 C18 0.020 +P8V plan-1 C26 0.020 +P8V plan-1 C27 0.020 +P8V plan-1 C28 0.020 +P8V plan-1 C40 0.020 +P8V plan-1 N16 0.020 +P8V plan-1 N17 0.020 +P8V plan-2 C28 0.020 +P8V plan-2 C29 0.020 +P8V plan-2 C30 0.020 +P8V plan-2 C31 0.020 +P8V plan-2 C32 0.020 +P8V plan-2 C33 0.020 +P8V plan-2 C34 0.020 +P8V plan-2 F35 0.020 +P8V plan-2 H20 0.020 +P8V plan-2 H21 0.020 +P8V plan-2 H22 0.020 +P8V plan-2 S36 0.020 +P8V plan-3 C01 0.020 +P8V plan-3 C02 0.020 +P8V plan-3 C03 0.020 +P8V plan-3 C04 0.020 +P8V plan-3 C05 0.020 +P8V plan-3 C07 0.020 +P8V plan-3 H15 0.020 +P8V plan-3 H16 0.020 +P8V plan-3 S06 0.020 +P8V plan-4 C08 0.020 +P8V plan-4 C09 0.020 +P8V plan-4 C10 0.020 +P8V plan-4 C11 0.020 +P8V plan-4 C12 0.020 +P8V plan-4 C13 0.020 +P8V plan-4 C14 0.020 +P8V plan-4 C15 0.020 +P8V plan-4 H1 0.020 +P8V plan-4 H17 0.020 +P8V plan-4 H18 0.020 +P8V plan-4 H19 0.020 +P8V plan-5 C18 0.020 +P8V plan-5 C20 0.020 +P8V plan-5 C21 0.020 +P8V plan-5 C23 0.020 +P8V plan-5 H2 0.020 +P8V plan-5 N17 0.020 +P8V plan-5 N19 0.020 +P8V plan-5 S22 0.020 +P8V plan-6 C20 0.020 +P8V plan-6 C23 0.020 +P8V plan-6 O24 0.020 +P8V plan-6 O25 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +P8V ring-1 C15 YES +P8V ring-1 N16 YES +P8V ring-1 C26 YES +P8V ring-1 C27 YES +P8V ring-1 N17 YES +P8V ring-2 C29 YES +P8V ring-2 C32 YES +P8V ring-2 C33 YES +P8V ring-2 C30 YES +P8V ring-2 C31 YES +P8V ring-2 C34 YES +P8V ring-3 C41 NO +P8V ring-3 C42 NO +P8V ring-3 C43 NO +P8V ring-4 C02 YES +P8V ring-4 C03 YES +P8V ring-4 C04 YES +P8V ring-4 C05 YES +P8V ring-4 S06 YES +P8V ring-5 C10 YES +P8V ring-5 C13 YES +P8V ring-5 C09 YES +P8V ring-5 C11 YES +P8V ring-5 C12 YES +P8V ring-5 C14 YES +P8V ring-6 C20 YES +P8V ring-6 C21 YES +P8V ring-6 C18 YES +P8V ring-6 N19 YES +P8V ring-6 S22 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -P8V SMILES ACDLabs 12.01 C(c1ccc(C)s1)#Cc2cccc(c2)c3nn(c(c3Cc4cc(c(S(N)(=O)=O)cc4)F)CC5CC5)c6nc(cs6)C(O)=O -P8V InChI InChI 1.03 InChI=1S/C31H25FN4O4S3/c1-18-5-10-23(42-18)11-8-19-3-2-4-22(13-19)29-24(14-21-9-12-28(25(32)15-21)43(33,39)40)27(16-20-6-7-20)36(35-29)31-34-26(17-41-31)30(37)38/h2-5,9-10,12-13,15,17,20H,6-7,14,16H2,1H3,(H,37,38)(H2,33,39,40) -P8V InChIKey InChI 1.03 LZIKVHXLVMNROK-UHFFFAOYSA-N -P8V SMILES_CANONICAL CACTVS 3.385 Cc1sc(cc1)C#Cc2cccc(c2)c3nn(c4scc(n4)C(O)=O)c(CC5CC5)c3Cc6ccc(c(F)c6)[S](N)(=O)=O -P8V SMILES CACTVS 3.385 Cc1sc(cc1)C#Cc2cccc(c2)c3nn(c4scc(n4)C(O)=O)c(CC5CC5)c3Cc6ccc(c(F)c6)[S](N)(=O)=O -P8V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1ccc(s1)C#Cc2cccc(c2)c3c(c(n(n3)c4nc(cs4)C(=O)O)CC5CC5)Cc6ccc(c(c6)F)S(=O)(=O)N -P8V SMILES "OpenEye OEToolkits" 2.0.7 Cc1ccc(s1)C#Cc2cccc(c2)c3c(c(n(n3)c4nc(cs4)C(=O)O)CC5CC5)Cc6ccc(c(c6)F)S(=O)(=O)N +P8V SMILES ACDLabs 12.01 "C(c1ccc(C)s1)#Cc2cccc(c2)c3nn(c(c3Cc4cc(c(S(N)(=O)=O)cc4)F)CC5CC5)c6nc(cs6)C(O)=O" +P8V InChI InChI 1.03 "InChI=1S/C31H25FN4O4S3/c1-18-5-10-23(42-18)11-8-19-3-2-4-22(13-19)29-24(14-21-9-12-28(25(32)15-21)43(33,39)40)27(16-20-6-7-20)36(35-29)31-34-26(17-41-31)30(37)38/h2-5,9-10,12-13,15,17,20H,6-7,14,16H2,1H3,(H,37,38)(H2,33,39,40)" +P8V InChIKey InChI 1.03 LZIKVHXLVMNROK-UHFFFAOYSA-N +P8V SMILES_CANONICAL CACTVS 3.385 "Cc1sc(cc1)C#Cc2cccc(c2)c3nn(c4scc(n4)C(O)=O)c(CC5CC5)c3Cc6ccc(c(F)c6)[S](N)(=O)=O" +P8V SMILES CACTVS 3.385 "Cc1sc(cc1)C#Cc2cccc(c2)c3nn(c4scc(n4)C(O)=O)c(CC5CC5)c3Cc6ccc(c(F)c6)[S](N)(=O)=O" +P8V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(s1)C#Cc2cccc(c2)c3c(c(n(n3)c4nc(cs4)C(=O)O)CC5CC5)Cc6ccc(c(c6)F)S(=O)(=O)N" +P8V SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc(s1)C#Cc2cccc(c2)c3c(c(n(n3)c4nc(cs4)C(=O)O)CC5CC5)Cc6ccc(c(c6)F)S(=O)(=O)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -P8V acedrg 243 "dictionary generator" -P8V acedrg_database 11 "data source" -P8V rdkit 2017.03.2 "Chemoinformatics tool" -P8V refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +P8V acedrg 326 "dictionary generator" +P8V acedrg_database 12 "data source" +P8V rdkit 2023.03.3 "Chemoinformatics tool" +P8V servalcat 0.4.120 'optimization tool' diff --git a/p/P94.cif b/p/P94.cif index b7434c516..31b418044 100644 --- a/p/P94.cif +++ b/p/P94.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,113 +7,161 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -P94 P94 4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)benzonitrile NON-POLYMER 41 23 . -# +P94 P94 "4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)benzonitrile" NON-POLYMER 41 23 . + data_comp_P94 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -P94 N28 N NSP 0 128.717 254.409 354.189 -P94 C27 C CSP 0 127.704 254.234 354.703 -P94 C21 C CR6 0 123.994 253.369 356.546 -P94 C22 C CR16 0 125.101 253.742 357.300 -P94 C23 C CR16 0 126.308 254.025 356.709 -P94 C24 C CR6 0 126.440 253.939 355.329 -P94 C25 C CR16 0 125.349 253.568 354.554 -P94 C26 C CR16 0 124.138 253.286 355.167 -P94 C14 C CH2 0 122.671 253.060 357.208 -P94 C13 C CH2 0 122.621 251.638 357.757 -P94 N12 N NT1 0 121.259 251.265 358.174 -P94 C11 C CH2 0 121.219 250.073 359.010 -P94 C10 C CR66 0 118.274 248.067 360.386 -P94 C09 C CR16 0 119.553 248.418 359.906 -P94 C08 C CR6 0 119.838 249.704 359.518 -P94 C07 C CR16 0 118.819 250.693 359.618 -P94 C06 C CR16 0 117.570 250.385 360.079 -P94 C05 C CR66 0 117.266 249.062 360.476 -P94 C04 C CR16 0 115.989 248.675 360.964 -P94 C03 C CR16 0 115.770 247.390 361.326 -P94 C02 C CR6 0 116.833 246.438 361.210 -P94 N02 N NH2 0 116.624 245.152 361.569 -P94 N01 N NRD6 0 118.042 246.759 360.758 -P94 H1 H H 0 125.020 253.803 358.238 -P94 H2 H H 0 127.042 254.275 357.242 -P94 H3 H H 0 125.427 253.507 353.618 -P94 H4 H H 0 123.398 253.034 354.639 -P94 H5 H H 0 121.947 253.178 356.557 -P94 H6 H H 0 122.522 253.693 357.943 -P94 H7 H H 0 123.231 251.570 358.524 -P94 H8 H H 0 122.931 251.014 357.065 -P94 H9 H H 0 120.777 251.104 357.443 -P94 H11 H H 0 121.807 250.208 359.783 -P94 H12 H H 0 121.573 249.317 358.495 -P94 H13 H H 0 120.214 247.767 359.847 -P94 H14 H H 0 119.004 251.578 359.359 -P94 H15 H H 0 116.907 251.060 360.133 -P94 H16 H H 0 115.299 249.310 361.036 -P94 H17 H H 0 114.932 247.112 361.652 -P94 H18 H H 0 115.902 244.735 361.299 -P94 H19 H H 0 117.211 244.738 362.071 +P94 N28 N1 N NSP 0 -9.429 0.824 0.226 +P94 C27 C1 C CSP 0 -8.288 0.896 0.226 +P94 C21 C2 C CR6 0 -4.069 1.163 0.219 +P94 C22 C3 C CR16 0 -4.803 1.320 -0.954 +P94 C23 C4 C CR16 0 -6.173 1.234 -0.958 +P94 C24 C5 C CR6 0 -6.851 0.986 0.225 +P94 C25 C6 C CR16 0 -6.146 0.824 1.406 +P94 C26 C7 C CR16 0 -4.768 0.913 1.396 +P94 C14 C8 C CH2 0 -2.558 1.254 0.213 +P94 C13 C9 C CH2 0 -1.894 -0.097 -0.066 +P94 N12 N2 N N31 0 -0.403 -0.023 -0.120 +P94 C11 C10 C CH2 0 0.392 -0.685 0.949 +P94 C10 C11 C CR66 0 4.073 -0.215 0.131 +P94 C09 C12 C CR16 0 2.750 0.029 0.527 +P94 C08 C13 C CR6 0 1.811 -0.975 0.523 +P94 C07 C14 C CR16 0 2.180 -2.248 0.109 +P94 C06 C15 C CR16 0 3.457 -2.528 -0.284 +P94 C05 C16 C CR66 0 4.438 -1.514 -0.283 +P94 C04 C17 C CR16 0 5.780 -1.739 -0.680 +P94 C03 C18 C CR16 0 6.663 -0.721 -0.654 +P94 C02 C19 C CR6 0 6.229 0.573 -0.224 +P94 N02 N3 N NH2 0 7.116 1.601 -0.196 +P94 N01 N4 N N20 0 4.980 0.819 0.155 +P94 H1 H1 H H 0 -4.348 1.489 -1.763 +P94 H2 H2 H H 0 -6.648 1.345 -1.765 +P94 H3 H3 H H 0 -6.601 0.655 2.215 +P94 H4 H4 H H 0 -4.289 0.802 2.203 +P94 H5 H5 H H 0 -2.248 1.588 1.080 +P94 H6 H6 H H 0 -2.273 1.895 -0.471 +P94 H7 H7 H H 0 -2.224 -0.436 -0.925 +P94 H8 H8 H H 0 -2.171 -0.732 0.630 +P94 H9 H9 H H 0 -0.124 0.822 -0.194 +P94 H11 H11 H H 0 -0.045 -1.529 1.206 +P94 H12 H12 H H 0 0.406 -0.102 1.741 +P94 H13 H13 H H 0 2.499 0.900 0.807 +P94 H14 H14 H H 0 1.534 -2.937 0.104 +P94 H15 H15 H H 0 3.682 -3.406 -0.558 +P94 H16 H16 H H 0 6.054 -2.595 -0.962 +P94 H17 H17 H H 0 7.557 -0.850 -0.913 +P94 H18 H18 H H 0 6.855 2.395 0.067 +P94 H19 H19 H H 0 7.950 1.479 -0.439 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +P94 N28 N(CC[6a]) +P94 C27 C(C[6a]C[6a]2)(N) +P94 C21 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +P94 C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +P94 C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +P94 C24 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +P94 C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +P94 C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +P94 C14 C(C[6a]C[6a]2)(CHHN)(H)2 +P94 C13 C(CC[6a]HH)(NCH)(H)2 +P94 N12 N(CC[6a]HH)(CCHH)(H) +P94 C11 C(C[6a]C[6a]2)(NCH)(H)2 +P94 C10 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,1|N<3>,2|C<3>,2|H<1>} +P94 C09 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(H){1|H<1>,3|C<3>} +P94 C08 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CHHN){1|C<3>,1|H<1>,1|N<2>} +P94 C07 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +P94 C06 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +P94 C05 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} +P94 C04 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +P94 C03 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]N)(H){2|C<3>} +P94 C02 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(NHH){1|H<1>,2|C<3>} +P94 N02 N(C[6a]C[6a]N[6a])(H)2 +P94 N01 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N){2|H<1>,3|C<3>} +P94 H1 H(C[6a]C[6a]2) +P94 H2 H(C[6a]C[6a]2) +P94 H3 H(C[6a]C[6a]2) +P94 H4 H(C[6a]C[6a]2) +P94 H5 H(CC[6a]CH) +P94 H6 H(CC[6a]CH) +P94 H7 H(CCHN) +P94 H8 H(CCHN) +P94 H9 H(NCC) +P94 H11 H(CC[6a]HN) +P94 H12 H(CC[6a]HN) +P94 H13 H(C[6a]C[6a,6a]C[6a]) +P94 H14 H(C[6a]C[6a]2) +P94 H15 H(C[6a]C[6a,6a]C[6a]) +P94 H16 H(C[6a]C[6a,6a]C[6a]) +P94 H17 H(C[6a]C[6a]2) +P94 H18 H(NC[6a]H) +P94 H19 H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -P94 N28 C27 TRIPLE n 1.149 0.0200 1.149 0.0200 -P94 C27 C24 SINGLE n 1.441 0.0112 1.441 0.0112 -P94 C24 C25 DOUBLE y 1.386 0.0100 1.386 0.0100 -P94 C25 C26 SINGLE y 1.383 0.0100 1.383 0.0100 -P94 C23 C24 SINGLE y 1.386 0.0100 1.386 0.0100 -P94 C21 C26 DOUBLE y 1.385 0.0110 1.385 0.0110 -P94 C22 C23 DOUBLE y 1.369 0.0100 1.369 0.0100 -P94 C21 C22 SINGLE y 1.385 0.0110 1.385 0.0110 -P94 C21 C14 SINGLE n 1.511 0.0100 1.511 0.0100 -P94 C14 C13 SINGLE n 1.525 0.0180 1.525 0.0180 -P94 C13 N12 SINGLE n 1.471 0.0137 1.471 0.0137 -P94 N12 C11 SINGLE n 1.454 0.0100 1.454 0.0100 -P94 C11 C08 SINGLE n 1.506 0.0191 1.506 0.0191 -P94 C09 C08 DOUBLE y 1.368 0.0100 1.368 0.0100 -P94 C10 C09 SINGLE y 1.407 0.0100 1.407 0.0100 -P94 C08 C07 SINGLE y 1.417 0.0100 1.417 0.0100 -P94 C10 N01 DOUBLE y 1.375 0.0112 1.375 0.0112 -P94 C02 N01 SINGLE y 1.325 0.0100 1.325 0.0100 -P94 C10 C05 SINGLE y 1.416 0.0100 1.416 0.0100 -P94 C07 C06 DOUBLE y 1.363 0.0100 1.363 0.0100 -P94 C02 N02 SINGLE n 1.351 0.0187 1.351 0.0187 -P94 C03 C02 DOUBLE y 1.427 0.0100 1.427 0.0100 -P94 C06 C05 SINGLE y 1.412 0.0100 1.412 0.0100 -P94 C05 C04 DOUBLE y 1.419 0.0101 1.419 0.0101 -P94 C04 C03 SINGLE y 1.348 0.0118 1.348 0.0118 -P94 C22 H1 SINGLE n 1.082 0.0130 0.943 0.0173 -P94 C23 H2 SINGLE n 1.082 0.0130 0.941 0.0168 -P94 C25 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -P94 C26 H4 SINGLE n 1.082 0.0130 0.943 0.0173 -P94 C14 H5 SINGLE n 1.089 0.0100 0.981 0.0158 -P94 C14 H6 SINGLE n 1.089 0.0100 0.981 0.0158 -P94 C13 H7 SINGLE n 1.089 0.0100 0.982 0.0143 -P94 C13 H8 SINGLE n 1.089 0.0100 0.982 0.0143 -P94 N12 H9 SINGLE n 1.036 0.0160 0.890 0.0200 -P94 C11 H11 SINGLE n 1.089 0.0100 0.981 0.0172 -P94 C11 H12 SINGLE n 1.089 0.0100 0.981 0.0172 -P94 C09 H13 SINGLE n 1.082 0.0130 0.930 0.0100 -P94 C07 H14 SINGLE n 1.082 0.0130 0.941 0.0105 -P94 C06 H15 SINGLE n 1.082 0.0130 0.948 0.0200 -P94 C04 H16 SINGLE n 1.082 0.0130 0.940 0.0117 -P94 C03 H17 SINGLE n 1.082 0.0130 0.941 0.0161 -P94 N02 H18 SINGLE n 1.016 0.0100 0.877 0.0200 -P94 N02 H19 SINGLE n 1.016 0.0100 0.877 0.0200 +P94 N28 C27 TRIPLE n 1.143 0.0104 1.143 0.0104 +P94 C27 C24 SINGLE n 1.440 0.0107 1.440 0.0107 +P94 C24 C25 DOUBLE y 1.386 0.0113 1.386 0.0113 +P94 C25 C26 SINGLE y 1.382 0.0100 1.382 0.0100 +P94 C23 C24 SINGLE y 1.386 0.0113 1.386 0.0113 +P94 C21 C26 DOUBLE y 1.390 0.0116 1.390 0.0116 +P94 C22 C23 DOUBLE y 1.372 0.0100 1.372 0.0100 +P94 C21 C22 SINGLE y 1.390 0.0116 1.390 0.0116 +P94 C21 C14 SINGLE n 1.511 0.0105 1.511 0.0105 +P94 C14 C13 SINGLE n 1.522 0.0182 1.522 0.0182 +P94 C13 N12 SINGLE n 1.464 0.0200 1.464 0.0200 +P94 N12 C11 SINGLE n 1.471 0.0194 1.471 0.0194 +P94 C11 C08 SINGLE n 1.508 0.0100 1.508 0.0100 +P94 C09 C08 DOUBLE y 1.373 0.0112 1.373 0.0112 +P94 C10 C09 SINGLE y 1.403 0.0100 1.403 0.0100 +P94 C08 C07 SINGLE y 1.377 0.0200 1.377 0.0200 +P94 C10 N01 DOUBLE y 1.376 0.0100 1.376 0.0100 +P94 C02 N01 SINGLE y 1.326 0.0100 1.326 0.0100 +P94 C10 C05 SINGLE y 1.415 0.0100 1.415 0.0100 +P94 C07 C06 DOUBLE y 1.364 0.0100 1.364 0.0100 +P94 C02 N02 SINGLE n 1.355 0.0110 1.355 0.0110 +P94 C03 C02 DOUBLE y 1.428 0.0100 1.428 0.0100 +P94 C06 C05 SINGLE y 1.412 0.0100 1.412 0.0100 +P94 C05 C04 DOUBLE y 1.420 0.0115 1.420 0.0115 +P94 C04 C03 SINGLE y 1.348 0.0100 1.348 0.0100 +P94 C22 H1 SINGLE n 1.085 0.0150 0.944 0.0143 +P94 C23 H2 SINGLE n 1.085 0.0150 0.943 0.0163 +P94 C25 H3 SINGLE n 1.085 0.0150 0.943 0.0163 +P94 C26 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +P94 C14 H5 SINGLE n 1.092 0.0100 0.979 0.0139 +P94 C14 H6 SINGLE n 1.092 0.0100 0.979 0.0139 +P94 C13 H7 SINGLE n 1.092 0.0100 0.981 0.0146 +P94 C13 H8 SINGLE n 1.092 0.0100 0.981 0.0146 +P94 N12 H9 SINGLE n 1.018 0.0520 0.885 0.0200 +P94 C11 H11 SINGLE n 1.092 0.0100 0.983 0.0132 +P94 C11 H12 SINGLE n 1.092 0.0100 0.983 0.0132 +P94 C09 H13 SINGLE n 1.085 0.0150 0.948 0.0100 +P94 C07 H14 SINGLE n 1.085 0.0150 0.945 0.0100 +P94 C06 H15 SINGLE n 1.085 0.0150 0.947 0.0200 +P94 C04 H16 SINGLE n 1.085 0.0150 0.942 0.0160 +P94 C03 H17 SINGLE n 1.085 0.0150 0.940 0.0200 +P94 N02 H18 SINGLE n 1.013 0.0120 0.875 0.0200 +P94 N02 H19 SINGLE n 1.013 0.0120 0.875 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -122,77 +169,78 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -P94 N28 C27 C24 177.968 1.50 -P94 C26 C21 C22 117.969 1.50 -P94 C26 C21 C14 121.016 1.50 -P94 C22 C21 C14 121.016 1.50 -P94 C23 C22 C21 121.153 1.50 -P94 C23 C22 H1 119.498 1.50 -P94 C21 C22 H1 119.348 1.50 -P94 C24 C23 C22 119.818 1.50 -P94 C24 C23 H2 120.354 1.50 -P94 C22 C23 H2 119.828 1.50 -P94 C27 C24 C25 119.956 1.50 -P94 C27 C24 C23 119.956 1.50 -P94 C25 C24 C23 120.088 1.50 -P94 C24 C25 C26 119.818 1.50 -P94 C24 C25 H3 120.354 1.50 -P94 C26 C25 H3 119.828 1.50 -P94 C25 C26 C21 121.153 1.50 -P94 C25 C26 H4 119.498 1.50 -P94 C21 C26 H4 119.348 1.50 -P94 C21 C14 C13 112.139 1.84 -P94 C21 C14 H5 109.239 1.50 -P94 C21 C14 H6 109.239 1.50 -P94 C13 C14 H5 109.025 1.50 -P94 C13 C14 H6 109.025 1.50 -P94 H5 C14 H6 107.823 1.50 -P94 C14 C13 N12 111.644 2.18 -P94 C14 C13 H7 109.189 1.50 -P94 C14 C13 H8 109.189 1.50 -P94 N12 C13 H7 109.402 1.50 -P94 N12 C13 H8 109.402 1.50 -P94 H7 C13 H8 108.162 1.50 -P94 C13 N12 C11 112.912 1.50 -P94 C13 N12 H9 108.280 3.00 -P94 C11 N12 H9 107.963 3.00 -P94 N12 C11 C08 113.235 1.50 -P94 N12 C11 H11 108.965 1.50 -P94 N12 C11 H12 108.965 1.50 -P94 C08 C11 H11 108.726 1.50 -P94 C08 C11 H12 108.726 1.50 -P94 H11 C11 H12 107.860 1.50 -P94 C09 C10 N01 118.272 1.50 -P94 C09 C10 C05 119.532 1.50 -P94 N01 C10 C05 122.197 1.50 -P94 C08 C09 C10 120.811 1.50 -P94 C08 C09 H13 119.529 1.50 -P94 C10 C09 H13 119.660 1.50 -P94 C11 C08 C09 121.874 1.50 -P94 C11 C08 C07 119.198 1.79 -P94 C09 C08 C07 118.928 1.50 -P94 C08 C07 C06 121.285 1.50 -P94 C08 C07 H14 119.323 1.50 -P94 C06 C07 H14 119.392 1.50 -P94 C07 C06 C05 120.296 1.50 -P94 C07 C06 H15 119.747 1.50 -P94 C05 C06 H15 119.958 1.50 -P94 C10 C05 C06 119.148 1.50 -P94 C10 C05 C04 118.695 1.50 -P94 C06 C05 C04 122.157 1.50 -P94 C05 C04 C03 120.068 1.50 -P94 C05 C04 H16 119.942 1.50 -P94 C03 C04 H16 119.989 1.50 -P94 C02 C03 C04 119.143 1.50 -P94 C02 C03 H17 119.600 2.17 -P94 C04 C03 H17 121.257 1.50 -P94 N01 C02 N02 117.664 1.50 -P94 N01 C02 C03 122.313 1.50 -P94 N02 C02 C03 120.023 1.50 -P94 C02 N02 H18 119.897 1.50 -P94 C02 N02 H19 119.897 1.50 -P94 H18 N02 H19 120.205 1.85 -P94 C10 N01 C02 117.585 1.50 +P94 N28 C27 C24 180.000 3.00 +P94 C26 C21 C22 118.036 1.50 +P94 C26 C21 C14 120.982 1.98 +P94 C22 C21 C14 120.982 1.98 +P94 C23 C22 C21 121.181 1.50 +P94 C23 C22 H1 119.485 1.50 +P94 C21 C22 H1 119.334 1.50 +P94 C24 C23 C22 119.760 1.50 +P94 C24 C23 H2 120.359 1.50 +P94 C22 C23 H2 119.882 1.50 +P94 C27 C24 C25 119.958 1.50 +P94 C27 C24 C23 119.958 1.50 +P94 C25 C24 C23 120.083 1.50 +P94 C24 C25 C26 119.760 1.50 +P94 C24 C25 H3 120.359 1.50 +P94 C26 C25 H3 119.882 1.50 +P94 C25 C26 C21 121.181 1.50 +P94 C25 C26 H4 119.485 1.50 +P94 C21 C26 H4 119.334 1.50 +P94 C21 C14 C13 112.595 3.00 +P94 C21 C14 H5 109.203 1.50 +P94 C21 C14 H6 109.203 1.50 +P94 C13 C14 H5 108.963 1.50 +P94 C13 C14 H6 108.963 1.50 +P94 H5 C14 H6 107.848 1.76 +P94 C14 C13 N12 110.731 2.06 +P94 C14 C13 H7 109.173 1.50 +P94 C14 C13 H8 109.173 1.50 +P94 N12 C13 H7 109.328 1.50 +P94 N12 C13 H8 109.328 1.50 +P94 H7 C13 H8 108.141 1.50 +P94 C13 N12 C11 112.626 3.00 +P94 C13 N12 H9 108.653 3.00 +P94 C11 N12 H9 109.678 3.00 +P94 N12 C11 C08 113.118 1.50 +P94 N12 C11 H11 108.872 1.50 +P94 N12 C11 H12 108.872 1.50 +P94 C08 C11 H11 108.951 1.50 +P94 C08 C11 H12 108.951 1.50 +P94 H11 C11 H12 107.905 1.50 +P94 C09 C10 N01 118.542 1.50 +P94 C09 C10 C05 119.534 1.50 +P94 N01 C10 C05 121.924 1.50 +P94 C08 C09 C10 121.095 1.50 +P94 C08 C09 H13 119.373 1.50 +P94 C10 C09 H13 119.532 1.50 +P94 C11 C08 C09 120.730 3.00 +P94 C11 C08 C07 120.379 2.42 +P94 C09 C08 C07 118.892 1.50 +P94 C08 C07 C06 121.092 1.50 +P94 C08 C07 H14 119.439 1.50 +P94 C06 C07 H14 119.469 1.50 +P94 C07 C06 C05 120.288 1.50 +P94 C07 C06 H15 119.731 1.50 +P94 C05 C06 H15 119.981 1.50 +P94 C10 C05 C06 119.099 1.50 +P94 C10 C05 C04 118.695 1.50 +P94 C06 C05 C04 122.205 1.50 +P94 C05 C04 C03 120.114 1.50 +P94 C05 C04 H16 120.018 1.50 +P94 C03 C04 H16 119.869 1.50 +P94 C02 C03 C04 119.061 1.50 +P94 C02 C03 H17 119.932 2.47 +P94 C04 C03 H17 121.007 1.71 +P94 N01 C02 N02 118.120 1.50 +P94 N01 C02 C03 122.431 1.50 +P94 N02 C02 C03 119.449 1.50 +P94 C02 N02 H18 119.708 3.00 +P94 C02 N02 H19 119.708 3.00 +P94 H18 N02 H19 120.585 3.00 +P94 C10 N01 C02 117.774 2.05 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -203,30 +251,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -P94 sp3_sp3_17 C08 C11 N12 C13 -60.000 10.0 3 -P94 sp2_sp3_8 C09 C08 C11 N12 -90.000 10.0 6 -P94 const_18 C08 C09 C10 N01 180.000 10.0 2 -P94 const_61 C06 C05 C10 C09 0.000 10.0 2 -P94 const_sp2_sp2_2 C09 C10 N01 C02 180.000 5.0 2 -P94 const_23 C11 C08 C09 C10 180.000 10.0 2 -P94 const_26 C06 C07 C08 C11 180.000 10.0 2 -P94 const_29 C05 C06 C07 C08 0.000 10.0 2 -P94 const_33 C10 C05 C06 C07 0.000 10.0 2 -P94 const_13 C03 C04 C05 C10 0.000 10.0 2 -P94 const_sp2_sp2_9 C02 C03 C04 C05 0.000 5.0 2 -P94 const_sp2_sp2_7 N02 C02 C03 C04 180.000 5.0 2 -P94 other_tor_1 N28 C27 C24 C25 90.000 10.0 1 -P94 sp2_sp2_3 N01 C02 N02 H18 0.000 5.0 2 -P94 const_sp2_sp2_4 N02 C02 N01 C10 180.000 5.0 2 -P94 const_59 C14 C21 C22 C23 180.000 10.0 2 -P94 const_39 C14 C21 C26 C25 180.000 10.0 2 -P94 sp2_sp3_2 C26 C21 C14 C13 -90.000 10.0 6 -P94 const_53 C21 C22 C23 C24 0.000 10.0 2 -P94 const_50 C22 C23 C24 C27 180.000 10.0 2 -P94 const_47 C27 C24 C25 C26 180.000 10.0 2 -P94 const_41 C24 C25 C26 C21 0.000 10.0 2 -P94 sp3_sp3_1 N12 C13 C14 C21 180.000 10.0 3 -P94 sp3_sp3_10 C14 C13 N12 C11 180.000 10.0 3 +P94 sp3_sp3_1 C08 C11 N12 C13 -60.000 10.0 3 +P94 sp2_sp3_1 C09 C08 C11 N12 -90.000 20.0 6 +P94 const_0 C08 C09 C10 N01 180.000 0.0 1 +P94 const_1 C06 C05 C10 C09 0.000 0.0 1 +P94 const_2 C09 C10 N01 C02 180.000 0.0 1 +P94 const_3 C11 C08 C09 C10 180.000 0.0 1 +P94 const_4 C06 C07 C08 C11 180.000 0.0 1 +P94 const_5 C05 C06 C07 C08 0.000 0.0 1 +P94 const_6 C10 C05 C06 C07 0.000 0.0 1 +P94 const_7 C03 C04 C05 C10 0.000 0.0 1 +P94 const_8 C02 C03 C04 C05 0.000 0.0 1 +P94 const_9 N02 C02 C03 C04 180.000 0.0 1 +P94 sp2_sp2_1 N01 C02 N02 H18 0.000 5.0 2 +P94 const_10 N02 C02 N01 C10 180.000 0.0 1 +P94 const_11 C14 C21 C22 C23 180.000 0.0 1 +P94 const_12 C14 C21 C26 C25 180.000 0.0 1 +P94 sp2_sp3_2 C26 C21 C14 C13 -90.000 20.0 6 +P94 const_13 C21 C22 C23 C24 0.000 0.0 1 +P94 const_14 C22 C23 C24 C27 180.000 0.0 1 +P94 const_15 C27 C24 C25 C26 180.000 0.0 1 +P94 const_16 C24 C25 C26 C21 0.000 0.0 1 +P94 sp3_sp3_2 N12 C13 C14 C21 180.000 10.0 3 +P94 sp3_sp3_3 C14 C13 N12 C11 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -235,64 +283,97 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -P94 chir_1 N12 C11 C13 H9 both +P94 chir_1 N12 C11 C13 H9 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -P94 plan-1 C02 0.020 -P94 plan-1 C03 0.020 -P94 plan-1 C04 0.020 -P94 plan-1 C05 0.020 -P94 plan-1 C06 0.020 -P94 plan-1 C07 0.020 -P94 plan-1 C08 0.020 -P94 plan-1 C09 0.020 -P94 plan-1 C10 0.020 -P94 plan-1 C11 0.020 -P94 plan-1 H13 0.020 -P94 plan-1 H14 0.020 -P94 plan-1 H15 0.020 -P94 plan-1 H16 0.020 -P94 plan-1 H17 0.020 -P94 plan-1 N01 0.020 -P94 plan-1 N02 0.020 -P94 plan-2 C14 0.020 -P94 plan-2 C21 0.020 -P94 plan-2 C22 0.020 -P94 plan-2 C23 0.020 -P94 plan-2 C24 0.020 -P94 plan-2 C25 0.020 -P94 plan-2 C26 0.020 -P94 plan-2 C27 0.020 -P94 plan-2 H1 0.020 -P94 plan-2 H2 0.020 -P94 plan-2 H3 0.020 -P94 plan-2 H4 0.020 -P94 plan-3 C02 0.020 -P94 plan-3 H18 0.020 -P94 plan-3 H19 0.020 -P94 plan-3 N02 0.020 +P94 plan-1 C04 0.020 +P94 plan-1 C05 0.020 +P94 plan-1 C06 0.020 +P94 plan-1 C07 0.020 +P94 plan-1 C08 0.020 +P94 plan-1 C09 0.020 +P94 plan-1 C10 0.020 +P94 plan-1 C11 0.020 +P94 plan-1 H13 0.020 +P94 plan-1 H14 0.020 +P94 plan-1 H15 0.020 +P94 plan-1 N01 0.020 +P94 plan-2 C02 0.020 +P94 plan-2 C03 0.020 +P94 plan-2 C04 0.020 +P94 plan-2 C05 0.020 +P94 plan-2 C06 0.020 +P94 plan-2 C09 0.020 +P94 plan-2 C10 0.020 +P94 plan-2 H16 0.020 +P94 plan-2 H17 0.020 +P94 plan-2 N01 0.020 +P94 plan-2 N02 0.020 +P94 plan-3 C14 0.020 +P94 plan-3 C21 0.020 +P94 plan-3 C22 0.020 +P94 plan-3 C23 0.020 +P94 plan-3 C24 0.020 +P94 plan-3 C25 0.020 +P94 plan-3 C26 0.020 +P94 plan-3 C27 0.020 +P94 plan-3 H1 0.020 +P94 plan-3 H2 0.020 +P94 plan-3 H3 0.020 +P94 plan-3 H4 0.020 +P94 plan-4 C02 0.020 +P94 plan-4 H18 0.020 +P94 plan-4 H19 0.020 +P94 plan-4 N02 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +P94 ring-1 C10 YES +P94 ring-1 C09 YES +P94 ring-1 C08 YES +P94 ring-1 C07 YES +P94 ring-1 C06 YES +P94 ring-1 C05 YES +P94 ring-2 C10 YES +P94 ring-2 C05 YES +P94 ring-2 C04 YES +P94 ring-2 C03 YES +P94 ring-2 C02 YES +P94 ring-2 N01 YES +P94 ring-3 C21 YES +P94 ring-3 C22 YES +P94 ring-3 C23 YES +P94 ring-3 C24 YES +P94 ring-3 C25 YES +P94 ring-3 C26 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -P94 SMILES ACDLabs 12.01 N#Cc3ccc(CCNCc1cc2c(cc1)ccc(N)n2)cc3 -P94 InChI InChI 1.03 InChI=1S/C19H18N4/c20-12-15-3-1-14(2-4-15)9-10-22-13-16-5-6-17-7-8-19(21)23-18(17)11-16/h1-8,11,22H,9-10,13H2,(H2,21,23) -P94 InChIKey InChI 1.03 CDHZAJGZCBJOTB-UHFFFAOYSA-N -P94 SMILES_CANONICAL CACTVS 3.385 Nc1ccc2ccc(CNCCc3ccc(cc3)C#N)cc2n1 -P94 SMILES CACTVS 3.385 Nc1ccc2ccc(CNCCc3ccc(cc3)C#N)cc2n1 -P94 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc(ccc1CCNCc2ccc3ccc(nc3c2)N)C#N -P94 SMILES "OpenEye OEToolkits" 2.0.6 c1cc(ccc1CCNCc2ccc3ccc(nc3c2)N)C#N +P94 SMILES ACDLabs 12.01 "N#Cc3ccc(CCNCc1cc2c(cc1)ccc(N)n2)cc3" +P94 InChI InChI 1.03 "InChI=1S/C19H18N4/c20-12-15-3-1-14(2-4-15)9-10-22-13-16-5-6-17-7-8-19(21)23-18(17)11-16/h1-8,11,22H,9-10,13H2,(H2,21,23)" +P94 InChIKey InChI 1.03 CDHZAJGZCBJOTB-UHFFFAOYSA-N +P94 SMILES_CANONICAL CACTVS 3.385 "Nc1ccc2ccc(CNCCc3ccc(cc3)C#N)cc2n1" +P94 SMILES CACTVS 3.385 "Nc1ccc2ccc(CNCCc3ccc(cc3)C#N)cc2n1" +P94 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CCNCc2ccc3ccc(nc3c2)N)C#N" +P94 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CCNCc2ccc3ccc(nc3c2)N)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -P94 acedrg 243 "dictionary generator" -P94 acedrg_database 11 "data source" -P94 rdkit 2017.03.2 "Chemoinformatics tool" -P94 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +P94 acedrg 326 "dictionary generator" +P94 acedrg_database 12 "data source" +P94 rdkit 2023.03.3 "Chemoinformatics tool" +P94 servalcat 0.4.120 'optimization tool' diff --git a/p/P96.cif b/p/P96.cif index b731102b2..0099398cc 100644 --- a/p/P96.cif +++ b/p/P96.cif @@ -7,155 +7,223 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -P96 P96 2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-[3-(phenylamino)prop-1-yn-1-yl]phenol NON-POLYMER 62 30 . +P96 P96 "2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-[3-(phenylamino)prop-1-yn-1-yl]phenol" NON-POLYMER 62 30 . data_comp_P96 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -P96 C C CR16 0 125.314 102.200 -50.038 -P96 N N NH1 0 124.872 100.065 -48.976 -P96 C01 C CR6 0 125.095 102.384 -44.714 -P96 C1 C CR6 0 124.110 104.399 -43.759 -P96 N1 N NT 0 124.048 106.885 -43.848 -P96 O1 O OH1 0 124.535 104.907 -41.443 -P96 C02 C CR16 0 125.688 102.084 -43.485 -P96 C2 C CH2 0 123.265 105.641 -43.904 -P96 N2 N NT 0 125.574 110.851 -44.698 -P96 C03 C CH2 0 123.207 108.027 -43.489 -P96 C3 C CR16 0 124.313 103.541 -44.834 -P96 C04 C CSP 0 125.287 101.516 -45.848 -P96 C4 C CR6 0 125.494 102.930 -42.404 -P96 C05 C CSP 0 125.550 100.793 -46.763 -P96 C06 C CH2 0 125.914 100.025 -47.958 -P96 C07 C CR6 0 124.414 101.237 -49.563 -P96 C7 C CR6 0 124.712 104.083 -42.531 -P96 C08 C CR16 0 123.038 101.463 -49.693 -P96 C8 C CH2 0 124.033 109.298 -43.344 -P96 C09 C CR16 0 122.583 102.634 -50.284 -P96 C10 C CH1 0 124.781 109.599 -44.640 -P96 C12 C CH3 0 123.624 112.436 -44.513 -P96 C13 C CH2 0 126.403 111.117 -43.504 -P96 C14 C CH3 0 127.617 111.967 -43.773 -P96 C15 C CH2 0 125.612 108.383 -45.030 -P96 C16 C CH2 0 124.736 107.139 -45.114 -P96 C17 C CR16 0 123.476 103.580 -50.747 -P96 C18 C CR16 0 124.834 103.364 -50.625 -P96 I2 I I 0 126.376 102.490 -40.558 -P96 C11 C CH2 0 124.854 112.009 -45.272 -P96 H H H 0 126.242 102.060 -49.958 -P96 HA H H 0 124.512 99.313 -49.235 -P96 H1 H H 0 124.051 104.648 -40.781 -P96 H02 H H 0 126.216 101.309 -43.393 -P96 H21C H H 0 122.596 105.646 -43.184 -P96 H22C H H 0 122.780 105.604 -44.757 -P96 H031 H H 0 122.530 108.157 -44.176 -P96 H032 H H 0 122.752 107.845 -42.648 -P96 H3 H H 0 123.912 103.747 -45.664 -P96 H061 H H 0 126.750 100.386 -48.337 -P96 H062 H H 0 126.079 99.086 -47.704 -P96 H08 H H 0 122.423 100.821 -49.379 -P96 H81C H H 0 124.673 109.182 -42.609 -P96 H82C H H 0 123.442 110.048 -43.119 -P96 H09 H H 0 121.655 102.783 -50.368 -P96 H10 H H 0 124.089 109.692 -45.339 -P96 H121 H H 0 123.344 113.314 -44.819 -P96 H122 H H 0 123.822 112.474 -43.564 -P96 H123 H H 0 122.909 111.798 -44.668 -P96 H131 H H 0 126.704 110.254 -43.127 -P96 H132 H H 0 125.845 111.562 -42.823 -P96 H141 H H 0 128.256 111.857 -43.051 -P96 H142 H H 0 127.353 112.900 -43.831 -P96 H143 H H 0 128.025 111.694 -44.610 -P96 H151 H H 0 126.319 108.242 -44.364 -P96 H152 H H 0 126.038 108.544 -45.900 -P96 H161 H H 0 124.077 107.258 -45.821 -P96 H162 H H 0 125.290 106.374 -45.345 -P96 H17 H H 0 123.159 104.374 -51.147 -P96 H18 H H 0 125.443 104.010 -50.942 -P96 H111 H H 0 124.592 111.786 -46.198 -P96 H112 H H 0 125.474 112.774 -45.319 +P96 C C C CR16 0 4.947 -3.669 -2.261 +P96 N N N NH1 0 3.487 -1.757 -1.597 +P96 C01 C01 C CR6 0 2.450 2.934 -1.102 +P96 C1 C1 C CR6 0 0.593 4.035 0.022 +P96 N1 N1 N N30 0 -1.321 2.674 0.951 +P96 O1 O1 O OH1 0 0.325 6.386 -0.193 +P96 C02 C02 C CR16 0 2.874 4.149 -1.627 +P96 C2 C2 C CH2 0 -0.626 3.986 0.924 +P96 N2 N2 N N30 0 -3.103 -1.188 0.921 +P96 C03 C03 C CH2 0 -1.888 2.363 2.278 +P96 C3 C3 C CR16 0 1.322 2.892 -0.281 +P96 C04 C04 C CSP 0 3.161 1.711 -1.398 +P96 C4 C4 C CR6 0 2.167 5.305 -1.327 +P96 C05 C05 C CSP 0 3.715 0.674 -1.632 +P96 C06 C06 C CH2 0 4.354 -0.619 -1.904 +P96 C07 C07 C CR6 0 3.752 -3.151 -1.758 +P96 C7 C7 C CR6 0 1.037 5.259 -0.505 +P96 C08 C08 C CR16 0 2.746 -4.040 -1.386 +P96 C8 C8 C CH2 0 -2.567 0.962 2.329 +P96 C09 C09 C CR16 0 2.935 -5.406 -1.515 +P96 C10 C10 C CH1 0 -2.505 0.220 0.976 +P96 C12 C12 C CH3 0 -5.357 -1.882 0.028 +P96 C13 C13 C CH2 0 -2.197 -2.289 1.378 +P96 C14 C14 C CH3 0 -1.527 -3.035 0.243 +P96 C15 C15 C CH2 0 -2.982 1.136 -0.171 +P96 C16 C16 C CH2 0 -2.330 2.550 -0.119 +P96 C17 C17 C CR16 0 4.115 -5.903 -2.011 +P96 C18 C18 C CR16 0 5.116 -5.038 -2.382 +P96 I2 I2 I I 0 2.831 7.123 -2.132 +P96 C11 C11 C CH2 0 -4.563 -1.371 1.211 +P96 H H H H 0 5.643 -3.091 -2.519 +P96 HA HA H H 0 2.711 -1.538 -1.273 +P96 H1 H1 H H 0 0.617 7.113 -0.522 +P96 H02 H02 H H 0 3.634 4.180 -2.180 +P96 H21C H21C H H 0 -1.263 4.682 0.651 +P96 H22C H22C H H 0 -0.343 4.230 1.833 +P96 H031 H031 H H 0 -2.546 3.043 2.522 +P96 H032 H032 H H 0 -1.178 2.385 2.946 +P96 H3 H3 H H 0 1.040 2.062 0.070 +P96 H061 H061 H H 0 4.609 -0.659 -2.850 +P96 H062 H062 H H 0 5.175 -0.691 -1.373 +P96 H08 H08 H H 0 1.932 -3.711 -1.044 +P96 H81C H81C H H 0 -3.512 1.074 2.597 +P96 H82C H82C H H 0 -2.122 0.411 3.019 +P96 H09 H09 H H 0 2.247 -5.997 -1.260 +P96 H10 H10 H H 0 -1.555 0.084 0.802 +P96 H121 H121 H H 0 -6.285 -2.026 0.296 +P96 H122 H122 H H 0 -4.974 -2.723 -0.284 +P96 H123 H123 H H 0 -5.327 -1.225 -0.693 +P96 H131 H131 H H 0 -2.703 -2.935 1.910 +P96 H132 H132 H H 0 -1.501 -1.920 1.961 +P96 H141 H141 H H 0 -0.927 -3.713 0.608 +P96 H142 H142 H H 0 -1.015 -2.409 -0.302 +P96 H143 H143 H H 0 -2.206 -3.467 -0.309 +P96 H151 H151 H H 0 -3.965 1.234 -0.124 +P96 H152 H152 H H 0 -2.763 0.708 -1.036 +P96 H161 H161 H H 0 -1.909 2.729 -0.981 +P96 H162 H162 H H 0 -3.032 3.217 0.012 +P96 H17 H17 H H 0 4.237 -6.835 -2.097 +P96 H18 H18 H H 0 5.927 -5.378 -2.723 +P96 H111 H111 H H 0 -4.951 -0.518 1.490 +P96 H112 H112 H H 0 -4.678 -1.995 1.957 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +P96 C C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +P96 N N(C[6a]C[6a]2)(CCHH)(H) +P96 C01 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|C<4>,1|I<1>} +P96 C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN[6]HH){1|C<2>,1|C<3>,1|I<1>} +P96 N1 N[6](C[6]C[6]HH)2(CC[6a]HH){1|C<4>,4|H<1>} +P96 O1 O(C[6a]C[6a]2)(H) +P96 C02 C[6a](C[6a]C[6a]C)(C[6a]C[6a]I)(H){1|C<3>,1|H<1>,1|O<2>} +P96 C2 C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +P96 N2 N(C[6]C[6]2H)(CCHH)2 +P96 C03 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +P96 C3 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|O<2>} +P96 C04 C(C[6a]C[6a]2)(CC) +P96 C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(I){1|C<2>,1|C<3>,1|C<4>} +P96 C05 C(CC[6a])(CHHN) +P96 C06 C(NC[6a]H)(CC)(H)2 +P96 C07 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +P96 C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]I)(OH){1|C<3>,2|H<1>} +P96 C08 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +P96 C8 C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +P96 C09 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +P96 C10 C[6](C[6]C[6]HH)2(NCC)(H){1|N<3>,4|H<1>} +P96 C12 C(CHHN)(H)3 +P96 C13 C(NC[6]C)(CH3)(H)2 +P96 C14 C(CHHN)(H)3 +P96 C15 C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +P96 C16 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +P96 C17 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +P96 C18 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +P96 I2 I(C[6a]C[6a]2) +P96 C11 C(NC[6]C)(CH3)(H)2 +P96 H H(C[6a]C[6a]2) +P96 HA H(NC[6a]C) +P96 H1 H(OC[6a]) +P96 H02 H(C[6a]C[6a]2) +P96 H21C H(CC[6a]N[6]H) +P96 H22C H(CC[6a]N[6]H) +P96 H031 H(C[6]C[6]N[6]H) +P96 H032 H(C[6]C[6]N[6]H) +P96 H3 H(C[6a]C[6a]2) +P96 H061 H(CCHN) +P96 H062 H(CCHN) +P96 H08 H(C[6a]C[6a]2) +P96 H81C H(C[6]C[6]2H) +P96 H82C H(C[6]C[6]2H) +P96 H09 H(C[6a]C[6a]2) +P96 H10 H(C[6]C[6]2N) +P96 H121 H(CCHH) +P96 H122 H(CCHH) +P96 H123 H(CCHH) +P96 H131 H(CCHN) +P96 H132 H(CCHN) +P96 H141 H(CCHH) +P96 H142 H(CCHH) +P96 H143 H(CCHH) +P96 H151 H(C[6]C[6]2H) +P96 H152 H(C[6]C[6]2H) +P96 H161 H(C[6]C[6]N[6]H) +P96 H162 H(C[6]C[6]N[6]H) +P96 H17 H(C[6a]C[6a]2) +P96 H18 H(C[6a]C[6a]2) +P96 H111 H(CCHN) +P96 H112 H(CCHN) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -P96 C C07 DOUBLE y 1.395 0.0124 1.395 0.0124 -P96 C C18 SINGLE y 1.385 0.0100 1.385 0.0100 -P96 N C06 SINGLE n 1.455 0.0100 1.455 0.0100 -P96 N C07 SINGLE n 1.382 0.0200 1.382 0.0200 -P96 C01 C02 DOUBLE y 1.394 0.0100 1.394 0.0100 -P96 C01 C3 SINGLE y 1.396 0.0119 1.396 0.0119 -P96 C01 C04 SINGLE n 1.440 0.0134 1.440 0.0134 -P96 C1 C2 SINGLE n 1.508 0.0100 1.508 0.0100 -P96 C1 C3 DOUBLE y 1.385 0.0100 1.385 0.0100 -P96 C1 C7 SINGLE y 1.398 0.0100 1.398 0.0100 -P96 N1 C2 SINGLE n 1.465 0.0100 1.465 0.0100 -P96 N1 C03 SINGLE n 1.458 0.0100 1.458 0.0100 -P96 N1 C16 SINGLE n 1.458 0.0100 1.458 0.0100 -P96 O1 C7 SINGLE n 1.374 0.0155 1.374 0.0155 -P96 C02 C4 SINGLE y 1.377 0.0200 1.377 0.0200 -P96 N2 C10 SINGLE n 1.475 0.0100 1.475 0.0100 -P96 N2 C13 SINGLE n 1.473 0.0100 1.473 0.0100 -P96 N2 C11 SINGLE n 1.473 0.0100 1.473 0.0100 -P96 C03 C8 SINGLE n 1.517 0.0183 1.517 0.0183 -P96 C04 C05 TRIPLE n 1.192 0.0100 1.192 0.0100 -P96 C4 C7 DOUBLE y 1.395 0.0100 1.395 0.0100 -P96 C4 I2 SINGLE n 2.092 0.0100 2.092 0.0100 -P96 C05 C06 SINGLE n 1.464 0.0133 1.464 0.0133 -P96 C07 C08 SINGLE y 1.395 0.0124 1.395 0.0124 -P96 C08 C09 DOUBLE y 1.385 0.0100 1.385 0.0100 -P96 C8 C10 SINGLE n 1.523 0.0100 1.523 0.0100 -P96 C09 C17 SINGLE y 1.376 0.0124 1.376 0.0124 -P96 C10 C15 SINGLE n 1.523 0.0100 1.523 0.0100 -P96 C12 C11 SINGLE n 1.504 0.0200 1.504 0.0200 -P96 C13 C14 SINGLE n 1.504 0.0200 1.504 0.0200 -P96 C15 C16 SINGLE n 1.517 0.0183 1.517 0.0183 -P96 C17 C18 DOUBLE y 1.376 0.0112 1.376 0.0112 -P96 C H SINGLE n 1.082 0.0130 0.943 0.0178 -P96 N HA SINGLE n 1.016 0.0100 0.873 0.0200 -P96 O1 H1 SINGLE n 0.966 0.0059 0.861 0.0200 -P96 C02 H02 SINGLE n 1.082 0.0130 0.942 0.0154 -P96 C2 H21C SINGLE n 1.089 0.0100 0.982 0.0103 -P96 C2 H22C SINGLE n 1.089 0.0100 0.982 0.0103 -P96 C03 H031 SINGLE n 1.089 0.0100 0.973 0.0129 -P96 C03 H032 SINGLE n 1.089 0.0100 0.973 0.0129 -P96 C3 H3 SINGLE n 1.082 0.0130 0.944 0.0123 -P96 C06 H061 SINGLE n 1.089 0.0100 0.986 0.0100 -P96 C06 H062 SINGLE n 1.089 0.0100 0.986 0.0100 -P96 C08 H08 SINGLE n 1.082 0.0130 0.943 0.0178 -P96 C8 H81C SINGLE n 1.089 0.0100 0.982 0.0100 -P96 C8 H82C SINGLE n 1.089 0.0100 0.982 0.0100 -P96 C09 H09 SINGLE n 1.082 0.0130 0.943 0.0172 -P96 C10 H10 SINGLE n 1.089 0.0100 0.988 0.0199 -P96 C12 H121 SINGLE n 1.089 0.0100 0.971 0.0145 -P96 C12 H122 SINGLE n 1.089 0.0100 0.971 0.0145 -P96 C12 H123 SINGLE n 1.089 0.0100 0.971 0.0145 -P96 C13 H131 SINGLE n 1.089 0.0100 0.988 0.0200 -P96 C13 H132 SINGLE n 1.089 0.0100 0.988 0.0200 -P96 C14 H141 SINGLE n 1.089 0.0100 0.971 0.0145 -P96 C14 H142 SINGLE n 1.089 0.0100 0.971 0.0145 -P96 C14 H143 SINGLE n 1.089 0.0100 0.971 0.0145 -P96 C15 H151 SINGLE n 1.089 0.0100 0.982 0.0100 -P96 C15 H152 SINGLE n 1.089 0.0100 0.982 0.0100 -P96 C16 H161 SINGLE n 1.089 0.0100 0.973 0.0129 -P96 C16 H162 SINGLE n 1.089 0.0100 0.973 0.0129 -P96 C17 H17 SINGLE n 1.082 0.0130 0.944 0.0161 -P96 C18 H18 SINGLE n 1.082 0.0130 0.943 0.0172 -P96 C11 H111 SINGLE n 1.089 0.0100 0.988 0.0200 -P96 C11 H112 SINGLE n 1.089 0.0100 0.988 0.0200 +P96 C C07 DOUBLE y 1.390 0.0100 1.390 0.0100 +P96 C C18 SINGLE y 1.385 0.0100 1.385 0.0100 +P96 N C06 SINGLE n 1.459 0.0100 1.459 0.0100 +P96 N C07 SINGLE n 1.395 0.0200 1.395 0.0200 +P96 C01 C02 DOUBLE y 1.392 0.0125 1.392 0.0125 +P96 C01 C3 SINGLE y 1.397 0.0116 1.397 0.0116 +P96 C01 C04 SINGLE n 1.446 0.0100 1.446 0.0100 +P96 C1 C2 SINGLE n 1.510 0.0100 1.510 0.0100 +P96 C1 C3 DOUBLE y 1.385 0.0100 1.385 0.0100 +P96 C1 C7 SINGLE y 1.401 0.0100 1.401 0.0100 +P96 N1 C2 SINGLE n 1.467 0.0103 1.467 0.0103 +P96 N1 C03 SINGLE n 1.460 0.0100 1.460 0.0100 +P96 N1 C16 SINGLE n 1.460 0.0100 1.460 0.0100 +P96 O1 C7 SINGLE n 1.364 0.0107 1.364 0.0107 +P96 C02 C4 SINGLE y 1.389 0.0100 1.389 0.0100 +P96 N2 C10 SINGLE n 1.483 0.0156 1.483 0.0156 +P96 N2 C13 SINGLE n 1.469 0.0131 1.469 0.0131 +P96 N2 C11 SINGLE n 1.469 0.0131 1.469 0.0131 +P96 C03 C8 SINGLE n 1.528 0.0200 1.528 0.0200 +P96 C04 C05 TRIPLE n 1.199 0.0104 1.199 0.0104 +P96 C4 C7 DOUBLE y 1.391 0.0108 1.391 0.0108 +P96 C4 I2 SINGLE n 2.094 0.0100 2.094 0.0100 +P96 C05 C06 SINGLE n 1.467 0.0100 1.467 0.0100 +P96 C07 C08 SINGLE y 1.390 0.0100 1.390 0.0100 +P96 C08 C09 DOUBLE y 1.385 0.0100 1.385 0.0100 +P96 C8 C10 SINGLE n 1.533 0.0106 1.533 0.0106 +P96 C09 C17 SINGLE y 1.376 0.0151 1.376 0.0151 +P96 C10 C15 SINGLE n 1.533 0.0106 1.533 0.0106 +P96 C12 C11 SINGLE n 1.513 0.0100 1.513 0.0100 +P96 C13 C14 SINGLE n 1.513 0.0100 1.513 0.0100 +P96 C15 C16 SINGLE n 1.528 0.0200 1.528 0.0200 +P96 C17 C18 DOUBLE y 1.376 0.0128 1.376 0.0128 +P96 C H SINGLE n 1.085 0.0150 0.942 0.0189 +P96 N HA SINGLE n 1.013 0.0120 0.866 0.0200 +P96 O1 H1 SINGLE n 0.966 0.0059 0.858 0.0200 +P96 C02 H02 SINGLE n 1.085 0.0150 0.941 0.0148 +P96 C2 H21C SINGLE n 1.092 0.0100 0.982 0.0141 +P96 C2 H22C SINGLE n 1.092 0.0100 0.982 0.0141 +P96 C03 H031 SINGLE n 1.092 0.0100 0.973 0.0187 +P96 C03 H032 SINGLE n 1.092 0.0100 0.973 0.0187 +P96 C3 H3 SINGLE n 1.085 0.0150 0.945 0.0132 +P96 C06 H061 SINGLE n 1.092 0.0100 0.980 0.0104 +P96 C06 H062 SINGLE n 1.092 0.0100 0.980 0.0104 +P96 C08 H08 SINGLE n 1.085 0.0150 0.942 0.0189 +P96 C8 H81C SINGLE n 1.092 0.0100 0.989 0.0113 +P96 C8 H82C SINGLE n 1.092 0.0100 0.989 0.0113 +P96 C09 H09 SINGLE n 1.085 0.0150 0.943 0.0182 +P96 C10 H10 SINGLE n 1.092 0.0100 0.972 0.0186 +P96 C12 H121 SINGLE n 1.092 0.0100 0.976 0.0140 +P96 C12 H122 SINGLE n 1.092 0.0100 0.976 0.0140 +P96 C12 H123 SINGLE n 1.092 0.0100 0.976 0.0140 +P96 C13 H131 SINGLE n 1.092 0.0100 0.978 0.0200 +P96 C13 H132 SINGLE n 1.092 0.0100 0.978 0.0200 +P96 C14 H141 SINGLE n 1.092 0.0100 0.976 0.0140 +P96 C14 H142 SINGLE n 1.092 0.0100 0.976 0.0140 +P96 C14 H143 SINGLE n 1.092 0.0100 0.976 0.0140 +P96 C15 H151 SINGLE n 1.092 0.0100 0.989 0.0113 +P96 C15 H152 SINGLE n 1.092 0.0100 0.989 0.0113 +P96 C16 H161 SINGLE n 1.092 0.0100 0.973 0.0187 +P96 C16 H162 SINGLE n 1.092 0.0100 0.973 0.0187 +P96 C17 H17 SINGLE n 1.085 0.0150 0.944 0.0170 +P96 C18 H18 SINGLE n 1.085 0.0150 0.943 0.0182 +P96 C11 H111 SINGLE n 1.092 0.0100 0.978 0.0200 +P96 C11 H112 SINGLE n 1.092 0.0100 0.978 0.0200 loop_ _chem_comp_angle.comp_id @@ -164,120 +232,120 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -P96 C07 C C18 119.830 1.50 -P96 C07 C H 120.019 1.50 -P96 C18 C H 120.151 1.50 -P96 C06 N C07 122.384 2.30 -P96 C06 N HA 118.967 1.50 -P96 C07 N HA 118.649 2.17 -P96 C02 C01 C3 119.267 1.50 -P96 C02 C01 C04 120.366 1.50 -P96 C3 C01 C04 120.366 1.50 -P96 C2 C1 C3 121.449 1.71 -P96 C2 C1 C7 120.577 1.50 -P96 C3 C1 C7 117.974 1.50 -P96 C2 N1 C03 110.624 1.50 -P96 C2 N1 C16 110.624 1.50 -P96 C03 N1 C16 109.879 1.50 -P96 C7 O1 H1 120.000 3.00 -P96 C01 C02 C4 120.015 1.50 -P96 C01 C02 H02 119.873 1.50 -P96 C4 C02 H02 120.112 1.50 -P96 C1 C2 N1 112.957 1.50 -P96 C1 C2 H21C 109.061 1.50 -P96 C1 C2 H22C 109.061 1.50 -P96 N1 C2 H21C 108.958 1.50 -P96 N1 C2 H22C 108.958 1.50 -P96 H21C C2 H22C 107.841 1.50 -P96 C10 N2 C13 112.905 1.50 -P96 C10 N2 C11 112.905 1.50 -P96 C13 N2 C11 113.025 2.96 -P96 N1 C03 C8 111.032 1.50 -P96 N1 C03 H031 109.373 1.50 -P96 N1 C03 H032 109.373 1.50 -P96 C8 C03 H031 109.494 1.50 -P96 C8 C03 H032 109.494 1.50 -P96 H031 C03 H032 108.159 1.50 -P96 C01 C3 C1 121.099 1.50 -P96 C01 C3 H3 119.861 1.50 -P96 C1 C3 H3 119.040 1.50 -P96 C01 C04 C05 177.148 2.11 -P96 C02 C4 C7 121.160 1.50 -P96 C02 C4 I2 120.083 1.50 -P96 C7 C4 I2 118.757 1.50 -P96 C04 C05 C06 180.000 3.00 -P96 N C06 C05 111.532 1.60 -P96 N C06 H061 109.109 1.50 -P96 N C06 H062 109.109 1.50 -P96 C05 C06 H061 109.370 1.50 -P96 C05 C06 H062 109.370 1.50 -P96 H061 C06 H062 107.890 1.50 -P96 C C07 N 120.302 1.70 -P96 C C07 C08 119.396 1.50 -P96 N C07 C08 120.302 1.70 -P96 C1 C7 O1 119.758 3.00 -P96 C1 C7 C4 120.484 1.50 -P96 O1 C7 C4 119.758 3.00 -P96 C07 C08 C09 119.830 1.50 -P96 C07 C08 H08 120.019 1.50 -P96 C09 C08 H08 120.151 1.50 -P96 C03 C8 C10 110.795 1.50 -P96 C03 C8 H81C 109.507 1.50 -P96 C03 C8 H82C 109.507 1.50 -P96 C10 C8 H81C 109.341 1.50 -P96 C10 C8 H82C 109.341 1.50 -P96 H81C C8 H82C 108.048 1.50 -P96 C08 C09 C17 120.518 1.50 -P96 C08 C09 H09 119.600 1.50 -P96 C17 C09 H09 119.882 1.50 -P96 N2 C10 C8 114.485 2.28 -P96 N2 C10 C15 114.485 2.28 -P96 N2 C10 H10 106.228 1.50 -P96 C8 C10 C15 110.769 1.50 -P96 C8 C10 H10 107.655 1.50 -P96 C15 C10 H10 107.655 1.50 -P96 C11 C12 H121 109.510 1.50 -P96 C11 C12 H122 109.510 1.50 -P96 C11 C12 H123 109.510 1.50 -P96 H121 C12 H122 109.415 1.50 -P96 H121 C12 H123 109.415 1.50 -P96 H122 C12 H123 109.415 1.50 -P96 N2 C13 C14 114.065 1.62 -P96 N2 C13 H131 108.820 1.50 -P96 N2 C13 H132 108.820 1.50 -P96 C14 C13 H131 109.143 1.50 -P96 C14 C13 H132 109.143 1.50 -P96 H131 C13 H132 107.881 1.50 -P96 C13 C14 H141 109.510 1.50 -P96 C13 C14 H142 109.510 1.50 -P96 C13 C14 H143 109.510 1.50 -P96 H141 C14 H142 109.415 1.50 -P96 H141 C14 H143 109.415 1.50 -P96 H142 C14 H143 109.415 1.50 -P96 C10 C15 C16 110.795 1.50 -P96 C10 C15 H151 109.341 1.50 -P96 C10 C15 H152 109.341 1.50 -P96 C16 C15 H151 109.507 1.50 -P96 C16 C15 H152 109.507 1.50 -P96 H151 C15 H152 108.048 1.50 -P96 N1 C16 C15 111.032 1.50 -P96 N1 C16 H161 109.373 1.50 -P96 N1 C16 H162 109.373 1.50 -P96 C15 C16 H161 109.494 1.50 -P96 C15 C16 H162 109.494 1.50 -P96 H161 C16 H162 108.159 1.50 -P96 C09 C17 C18 119.909 1.50 -P96 C09 C17 H17 120.046 1.50 -P96 C18 C17 H17 120.046 1.50 -P96 C C18 C17 120.518 1.50 -P96 C C18 H18 119.600 1.50 -P96 C17 C18 H18 119.882 1.50 -P96 N2 C11 C12 114.065 1.62 -P96 N2 C11 H111 108.820 1.50 -P96 N2 C11 H112 108.820 1.50 -P96 C12 C11 H111 109.143 1.50 -P96 C12 C11 H112 109.143 1.50 -P96 H111 C11 H112 107.881 1.50 +P96 C07 C C18 119.834 1.50 +P96 C07 C H 119.991 1.50 +P96 C18 C H 120.175 1.50 +P96 C06 N C07 122.449 3.00 +P96 C06 N HA 118.389 3.00 +P96 C07 N HA 119.162 3.00 +P96 C02 C01 C3 119.441 1.50 +P96 C02 C01 C04 120.644 1.67 +P96 C3 C01 C04 119.915 1.50 +P96 C2 C1 C3 121.012 2.67 +P96 C2 C1 C7 120.723 1.50 +P96 C3 C1 C7 118.265 1.50 +P96 C2 N1 C03 110.531 1.50 +P96 C2 N1 C16 110.531 1.50 +P96 C03 N1 C16 109.985 1.50 +P96 C7 O1 H1 109.213 3.00 +P96 C01 C02 C4 119.477 1.50 +P96 C01 C02 H02 119.810 1.50 +P96 C4 C02 H02 120.713 3.00 +P96 C1 C2 N1 112.986 1.50 +P96 C1 C2 H21C 109.156 1.50 +P96 C1 C2 H22C 109.156 1.50 +P96 N1 C2 H21C 108.907 1.50 +P96 N1 C2 H22C 108.907 1.50 +P96 H21C C2 H22C 107.874 3.00 +P96 C10 N2 C13 112.879 2.26 +P96 C10 N2 C11 112.879 2.26 +P96 C13 N2 C11 111.336 3.00 +P96 N1 C03 C8 110.962 1.50 +P96 N1 C03 H031 109.362 1.50 +P96 N1 C03 H032 109.362 1.50 +P96 C8 C03 H031 109.461 1.50 +P96 C8 C03 H032 109.461 1.50 +P96 H031 C03 H032 108.220 1.50 +P96 C01 C3 C1 121.080 1.50 +P96 C01 C3 H3 119.834 1.50 +P96 C1 C3 H3 119.086 1.50 +P96 C01 C04 C05 180.000 3.00 +P96 C02 C4 C7 121.308 1.50 +P96 C02 C4 I2 119.878 1.50 +P96 C7 C4 I2 118.814 1.50 +P96 C04 C05 C06 180.000 3.00 +P96 N C06 C05 111.971 2.90 +P96 N C06 H061 109.034 1.50 +P96 N C06 H062 109.034 1.50 +P96 C05 C06 H061 109.212 1.50 +P96 C05 C06 H062 109.212 1.50 +P96 H061 C06 H062 107.708 1.50 +P96 C C07 N 120.319 2.78 +P96 C C07 C08 119.361 1.50 +P96 N C07 C08 120.319 2.78 +P96 C1 C7 O1 119.754 3.00 +P96 C1 C7 C4 120.428 1.63 +P96 O1 C7 C4 119.817 1.50 +P96 C07 C08 C09 119.834 1.50 +P96 C07 C08 H08 119.991 1.50 +P96 C09 C08 H08 120.175 1.50 +P96 C03 C8 C10 110.411 1.50 +P96 C03 C8 H81C 109.588 1.50 +P96 C03 C8 H82C 109.588 1.50 +P96 C10 C8 H81C 109.360 1.50 +P96 C10 C8 H82C 109.360 1.50 +P96 H81C C8 H82C 108.077 1.50 +P96 C08 C09 C17 120.525 1.50 +P96 C08 C09 H09 119.586 1.50 +P96 C17 C09 H09 119.889 1.50 +P96 N2 C10 C8 114.511 3.00 +P96 N2 C10 C15 114.511 3.00 +P96 N2 C10 H10 106.265 1.50 +P96 C8 C10 C15 110.630 1.50 +P96 C8 C10 H10 107.760 1.78 +P96 C15 C10 H10 107.760 1.78 +P96 C11 C12 H121 109.525 1.50 +P96 C11 C12 H122 109.525 1.50 +P96 C11 C12 H123 109.525 1.50 +P96 H121 C12 H122 109.405 1.50 +P96 H121 C12 H123 109.405 1.50 +P96 H122 C12 H123 109.405 1.50 +P96 N2 C13 C14 114.450 2.45 +P96 N2 C13 H131 108.760 1.50 +P96 N2 C13 H132 108.760 1.50 +P96 C14 C13 H131 108.986 1.50 +P96 C14 C13 H132 108.986 1.50 +P96 H131 C13 H132 107.842 1.50 +P96 C13 C14 H141 109.525 1.50 +P96 C13 C14 H142 109.525 1.50 +P96 C13 C14 H143 109.525 1.50 +P96 H141 C14 H142 109.405 1.50 +P96 H141 C14 H143 109.405 1.50 +P96 H142 C14 H143 109.405 1.50 +P96 C10 C15 C16 110.411 1.50 +P96 C10 C15 H151 109.360 1.50 +P96 C10 C15 H152 109.360 1.50 +P96 C16 C15 H151 109.588 1.50 +P96 C16 C15 H152 109.588 1.50 +P96 H151 C15 H152 108.077 1.50 +P96 N1 C16 C15 110.962 1.50 +P96 N1 C16 H161 109.362 1.50 +P96 N1 C16 H162 109.362 1.50 +P96 C15 C16 H161 109.461 1.50 +P96 C15 C16 H162 109.461 1.50 +P96 H161 C16 H162 108.220 1.50 +P96 C09 C17 C18 119.922 1.50 +P96 C09 C17 H17 120.039 1.50 +P96 C18 C17 H17 120.039 1.50 +P96 C C18 C17 120.525 1.50 +P96 C C18 H18 119.586 1.50 +P96 C17 C18 H18 119.889 1.50 +P96 N2 C11 C12 114.450 2.45 +P96 N2 C11 H111 108.760 1.50 +P96 N2 C11 H112 108.760 1.50 +P96 C12 C11 H111 108.986 1.50 +P96 C12 C11 H112 108.986 1.50 +P96 H111 C11 H112 107.842 1.50 loop_ _chem_comp_tor.comp_id @@ -289,37 +357,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -P96 const_22 C18 C C07 N 180.000 10.0 2 -P96 const_41 C07 C C18 C17 0.000 10.0 2 -P96 other_tor_3 C01 C04 C05 C06 180.000 10.0 1 -P96 const_12 I2 C4 C7 O1 0.000 10.0 2 -P96 sp3_sp3_73 C04 C05 C06 N 180.000 10.0 3 -P96 const_27 N C07 C08 C09 180.000 10.0 2 -P96 const_29 C07 C08 C09 C17 0.000 10.0 2 -P96 sp3_sp3_22 N2 C10 C8 C03 180.000 10.0 3 -P96 const_33 C08 C09 C17 C18 0.000 10.0 2 -P96 sp2_sp3_2 C07 N C06 C05 120.000 10.0 6 -P96 sp2_sp2_1 C C07 N C06 180.000 5.0 2 -P96 sp3_sp3_28 N2 C10 C15 C16 180.000 10.0 3 -P96 sp3_sp3_76 N2 C11 C12 H121 180.000 10.0 3 -P96 sp3_sp3_85 N2 C13 C14 H141 180.000 10.0 3 -P96 sp3_sp3_34 C10 C15 C16 N1 60.000 10.0 3 -P96 const_37 C09 C17 C18 C 0.000 10.0 2 -P96 const_47 C04 C01 C3 C1 180.000 10.0 2 -P96 other_tor_1 C05 C04 C01 C02 90.000 10.0 1 -P96 const_sp2_sp2_3 C04 C01 C02 C4 180.000 5.0 2 -P96 const_19 C2 C1 C3 C01 180.000 10.0 2 -P96 const_16 C2 C1 C7 O1 0.000 10.0 2 -P96 sp2_sp3_8 C3 C1 C2 N1 -90.000 10.0 6 -P96 sp3_sp3_50 C15 C16 N1 C2 -60.000 10.0 3 -P96 sp3_sp3_44 C1 C2 N1 C03 -60.000 10.0 3 -P96 sp3_sp3_2 C8 C03 N1 C2 180.000 10.0 3 -P96 sp2_sp2_5 C1 C7 O1 H1 180.000 5.0 2 -P96 const_sp2_sp2_6 C01 C02 C4 I2 180.000 5.0 2 -P96 sp3_sp3_58 C8 C10 N2 C13 180.000 10.0 3 -P96 sp3_sp3_62 C14 C13 N2 C11 -60.000 10.0 3 -P96 sp3_sp3_67 C12 C11 N2 C13 180.000 10.0 3 -P96 sp3_sp3_7 N1 C03 C8 C10 -60.000 10.0 3 +P96 const_0 C18 C C07 N 180.000 0.0 1 +P96 const_1 C07 C C18 C17 0.000 0.0 1 +P96 const_2 I2 C4 C7 O1 0.000 0.0 1 +P96 const_3 N C07 C08 C09 180.000 0.0 1 +P96 const_4 C07 C08 C09 C17 0.000 0.0 1 +P96 sp3_sp3_1 N2 C10 C8 C03 180.000 10.0 3 +P96 const_5 C08 C09 C17 C18 0.000 0.0 1 +P96 sp2_sp3_1 C07 N C06 C05 120.000 20.0 6 +P96 sp2_sp2_1 C C07 N C06 180.000 5.0 2 +P96 sp3_sp3_2 N2 C10 C15 C16 180.000 10.0 3 +P96 sp3_sp3_3 N2 C11 C12 H121 180.000 10.0 3 +P96 sp3_sp3_4 N2 C13 C14 H141 180.000 10.0 3 +P96 sp3_sp3_5 C10 C15 C16 N1 60.000 10.0 3 +P96 const_6 C09 C17 C18 C 0.000 0.0 1 +P96 const_7 C04 C01 C3 C1 180.000 0.0 1 +P96 const_8 C04 C01 C02 C4 180.000 0.0 1 +P96 const_9 C2 C1 C3 C01 180.000 0.0 1 +P96 const_10 C2 C1 C7 O1 0.000 0.0 1 +P96 sp2_sp3_2 C3 C1 C2 N1 -90.000 20.0 6 +P96 sp3_sp3_6 C15 C16 N1 C2 -60.000 10.0 3 +P96 sp3_sp3_7 C1 C2 N1 C03 -60.000 10.0 3 +P96 sp3_sp3_8 C8 C03 N1 C2 180.000 10.0 3 +P96 sp2_sp2_2 C1 C7 O1 H1 180.000 5.0 2 +P96 const_11 C01 C02 C4 I2 180.000 0.0 1 +P96 sp3_sp3_9 C8 C10 N2 C13 180.000 10.0 3 +P96 sp3_sp3_10 C14 C13 N2 C11 -60.000 10.0 3 +P96 sp3_sp3_11 C12 C11 N2 C13 180.000 10.0 3 +P96 sp3_sp3_12 N1 C03 C8 C10 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -329,43 +394,67 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -P96 chir_1 N1 C2 C03 C16 both -P96 chir_2 N2 C10 C13 C11 both -P96 chir_3 C10 N2 C8 C15 both +P96 chir_1 N1 C2 C03 C16 both +P96 chir_2 N2 C10 C13 C11 both +P96 chir_3 C10 N2 C8 C15 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -P96 plan-1 C 0.020 +P96 plan-1 C 0.020 P96 plan-1 C07 0.020 P96 plan-1 C08 0.020 P96 plan-1 C09 0.020 P96 plan-1 C17 0.020 P96 plan-1 C18 0.020 -P96 plan-1 H 0.020 +P96 plan-1 H 0.020 P96 plan-1 H08 0.020 P96 plan-1 H09 0.020 P96 plan-1 H17 0.020 P96 plan-1 H18 0.020 -P96 plan-1 N 0.020 +P96 plan-1 N 0.020 P96 plan-2 C01 0.020 P96 plan-2 C02 0.020 P96 plan-2 C04 0.020 -P96 plan-2 C1 0.020 -P96 plan-2 C2 0.020 -P96 plan-2 C3 0.020 -P96 plan-2 C4 0.020 -P96 plan-2 C7 0.020 +P96 plan-2 C1 0.020 +P96 plan-2 C2 0.020 +P96 plan-2 C3 0.020 +P96 plan-2 C4 0.020 +P96 plan-2 C7 0.020 P96 plan-2 H02 0.020 -P96 plan-2 H3 0.020 -P96 plan-2 I2 0.020 -P96 plan-2 O1 0.020 +P96 plan-2 H3 0.020 +P96 plan-2 I2 0.020 +P96 plan-2 O1 0.020 P96 plan-3 C06 0.020 P96 plan-3 C07 0.020 -P96 plan-3 HA 0.020 -P96 plan-3 N 0.020 +P96 plan-3 HA 0.020 +P96 plan-3 N 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +P96 ring-1 C YES +P96 ring-1 C07 YES +P96 ring-1 C08 YES +P96 ring-1 C09 YES +P96 ring-1 C17 YES +P96 ring-1 C18 YES +P96 ring-2 C01 YES +P96 ring-2 C1 YES +P96 ring-2 C02 YES +P96 ring-2 C3 YES +P96 ring-2 C4 YES +P96 ring-2 C7 YES +P96 ring-3 N1 NO +P96 ring-3 C03 NO +P96 ring-3 C8 NO +P96 ring-3 C10 NO +P96 ring-3 C15 NO +P96 ring-3 C16 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -373,20 +462,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -P96 SMILES ACDLabs 12.01 Ic2c(O)c(cc(C#CCNc1ccccc1)c2)CN3CCC(N(CC)CC)CC3 -P96 InChI InChI 1.03 InChI=1S/C25H32IN3O/c1-3-29(4-2)23-12-15-28(16-13-23)19-21-17-20(18-24(26)25(21)30)9-8-14-27-22-10-6-5-7-11-22/h5-7,10-11,17-18,23,27,30H,3-4,12-16,19H2,1-2H3 -P96 InChIKey InChI 1.03 IZUZDXSTWPMHFT-UHFFFAOYSA-N -P96 SMILES_CANONICAL CACTVS 3.385 CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCNc3ccccc3 -P96 SMILES CACTVS 3.385 CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCNc3ccccc3 -P96 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCNc3ccccc3 -P96 SMILES "OpenEye OEToolkits" 1.9.2 CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCNc3ccccc3 +P96 SMILES ACDLabs 12.01 "Ic2c(O)c(cc(C#CCNc1ccccc1)c2)CN3CCC(N(CC)CC)CC3" +P96 InChI InChI 1.03 "InChI=1S/C25H32IN3O/c1-3-29(4-2)23-12-15-28(16-13-23)19-21-17-20(18-24(26)25(21)30)9-8-14-27-22-10-6-5-7-11-22/h5-7,10-11,17-18,23,27,30H,3-4,12-16,19H2,1-2H3" +P96 InChIKey InChI 1.03 IZUZDXSTWPMHFT-UHFFFAOYSA-N +P96 SMILES_CANONICAL CACTVS 3.385 "CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCNc3ccccc3" +P96 SMILES CACTVS 3.385 "CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCNc3ccccc3" +P96 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCNc3ccccc3" +P96 SMILES "OpenEye OEToolkits" 1.9.2 "CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCNc3ccccc3" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -P96 acedrg 243 "dictionary generator" -P96 acedrg_database 11 "data source" -P96 rdkit 2017.03.2 "Chemoinformatics tool" -P96 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +P96 acedrg 326 "dictionary generator" +P96 acedrg_database 12 "data source" +P96 rdkit 2023.03.3 "Chemoinformatics tool" +P96 servalcat 0.4.120 'optimization tool' diff --git a/p/PAK.cif b/p/PAK.cif index ae3dd905d..dbc13c7b6 100644 --- a/p/PAK.cif +++ b/p/PAK.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,96 +7,135 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PAK PAK "9-CYANO PAULLONE" NON-POLYMER 32 21 . -# +PAK PAK "9-CYANO PAULLONE" NON-POLYMER 32 21 . + data_comp_PAK -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PAK N N NH1 0 24.377 52.897 12.515 -PAK C C C 0 23.883 52.488 11.305 -PAK O O O 0 22.719 52.730 10.939 -PAK C1 C CH2 0 24.831 51.708 10.410 -PAK C2 C CR5 0 25.530 50.594 11.128 -PAK C3 C CR56 0 25.506 49.184 10.879 -PAK C4 C CR56 0 26.349 48.589 11.847 -PAK N1 N NR5 0 26.860 49.588 12.641 -PAK C5 C CR5 0 26.367 50.801 12.206 -PAK C6 C CR6 0 26.688 52.087 12.803 -PAK C7 C CR6 0 25.714 53.102 12.926 -PAK C8 C CR16 0 26.062 54.328 13.503 -PAK C9 C CR16 0 27.354 54.565 13.931 -PAK C10 C CR16 0 28.322 53.584 13.801 -PAK C11 C CR16 0 27.995 52.364 13.242 -PAK C12 C CR16 0 26.557 47.211 11.900 -PAK C13 C CR16 0 25.912 46.418 10.969 -PAK C14 C CR6 0 25.069 46.979 9.995 -PAK C15 C CSP 0 24.412 46.121 9.040 -PAK N2 N NSP 0 23.916 45.450 8.250 -PAK C16 C CR16 0 24.861 48.358 9.943 -PAK H1 H H 0 23.776 53.058 13.130 -PAK H6 H H 0 25.504 52.327 10.039 -PAK H7 H H 0 24.321 51.335 9.652 -PAK H2 H H 0 27.409 49.468 13.313 -PAK H8 H H 0 25.407 54.998 13.594 -PAK H9 H H 0 27.575 55.399 14.312 -PAK H10 H H 0 29.203 53.747 14.093 -PAK H11 H H 0 28.661 51.695 13.154 -PAK H3 H H 0 27.121 46.833 12.551 -PAK H4 H H 0 26.045 45.487 10.995 -PAK H5 H H 0 24.302 48.732 9.297 +PAK N N N NH1 0 24.438 53.203 12.303 +PAK C C C C 0 23.813 52.446 11.362 +PAK O O O O 0 22.589 52.470 11.188 +PAK C1 C1 C CH2 0 24.709 51.651 10.432 +PAK C2 C2 C CR5 0 25.472 50.586 11.149 +PAK C3 C3 C CR56 0 25.491 49.178 10.878 +PAK C4 C4 C CR56 0 26.384 48.601 11.805 +PAK N1 N1 N NH1 0 26.885 49.607 12.591 +PAK C5 C5 C CR5 0 26.370 50.824 12.178 +PAK C6 C6 C CR6 0 26.662 52.102 12.824 +PAK C7 C7 C CR6 0 25.748 53.183 12.853 +PAK C8 C8 C CR16 0 26.122 54.379 13.477 +PAK C9 C9 C CR16 0 27.360 54.525 14.059 +PAK C10 C10 C CR16 0 28.262 53.485 14.031 +PAK C11 C11 C CR16 0 27.923 52.302 13.418 +PAK C12 C12 C CR16 0 26.641 47.233 11.836 +PAK C13 C13 C CR16 0 25.994 46.437 10.917 +PAK C14 C14 C CR6 0 25.102 46.993 9.990 +PAK C15 C15 C CSP 0 24.443 46.129 9.049 +PAK N2 N2 N NSP 0 23.920 45.442 8.300 +PAK C16 C16 C CR16 0 24.844 48.351 9.961 +PAK H1 H1 H H 0 23.933 53.818 12.681 +PAK H6 H6 H H 0 25.342 52.265 9.995 +PAK H7 H7 H H 0 24.156 51.240 9.729 +PAK H2 H2 H H 0 27.458 49.488 13.232 +PAK H8 H8 H H 0 25.513 55.097 13.504 +PAK H9 H9 H H 0 27.588 55.339 14.477 +PAK H10 H10 H H 0 29.111 53.584 14.428 +PAK H11 H11 H H 0 28.549 51.596 13.407 +PAK H3 H3 H H 0 27.245 46.864 12.462 +PAK H4 H4 H H 0 26.154 45.506 10.917 +PAK H5 H5 H H 0 24.247 48.710 9.339 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PAK N N(C[6a]C[6a]2)(CCO)(H) +PAK C C(CC[5a]HH)(NC[6a]H)(O) +PAK O O(CCN) +PAK C1 C(C[5a]C[5a,6a]C[5a])(CNO)(H)2 +PAK C2 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){2|H<1>,4|C<3>} +PAK C3 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +PAK C4 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>} +PAK N1 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|C<4>,1|H<1>,4|C<3>} +PAK C5 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|H<1>,1|N<3>,4|C<3>} +PAK C6 C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|C<4>,3|C<3>,3|H<1>} +PAK C7 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(NCH){1|N<3>,2|C<3>,2|H<1>} +PAK C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +PAK C9 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +PAK C10 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +PAK C11 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<3>} +PAK C12 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +PAK C13 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<3>} +PAK C14 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CN){1|H<1>,2|C<3>} +PAK C15 C(C[6a]C[6a]2)(N) +PAK N2 N(CC[6a]) +PAK C16 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +PAK H1 H(NC[6a]C) +PAK H6 H(CC[5a]CH) +PAK H7 H(CC[5a]CH) +PAK H2 H(N[5a]C[5a,6a]C[5a]) +PAK H8 H(C[6a]C[6a]2) +PAK H9 H(C[6a]C[6a]2) +PAK H10 H(C[6a]C[6a]2) +PAK H11 H(C[6a]C[6a]2) +PAK H3 H(C[6a]C[5a,6a]C[6a]) +PAK H4 H(C[6a]C[6a]2) +PAK H5 H(C[6a]C[5a,6a]C[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PAK N C SINGLE n 1.355 0.0176 1.355 0.0176 -PAK N C7 SINGLE n 1.410 0.0111 1.410 0.0111 -PAK C O DOUBLE n 1.244 0.0100 1.244 0.0100 -PAK C C1 SINGLE n 1.515 0.0103 1.515 0.0103 -PAK C1 C2 SINGLE n 1.497 0.0100 1.497 0.0100 -PAK C2 C3 SINGLE y 1.432 0.0100 1.432 0.0100 -PAK C2 C5 DOUBLE y 1.384 0.0153 1.384 0.0153 -PAK C3 C4 DOUBLE y 1.411 0.0100 1.411 0.0100 -PAK C3 C16 SINGLE y 1.401 0.0104 1.401 0.0104 -PAK C4 N1 SINGLE y 1.374 0.0100 1.374 0.0100 -PAK C4 C12 SINGLE y 1.392 0.0100 1.392 0.0100 -PAK N1 C5 SINGLE y 1.381 0.0102 1.381 0.0102 -PAK C5 C6 SINGLE n 1.454 0.0100 1.454 0.0100 -PAK C6 C7 DOUBLE y 1.407 0.0100 1.407 0.0100 -PAK C6 C11 SINGLE y 1.403 0.0100 1.403 0.0100 -PAK C7 C8 SINGLE y 1.394 0.0100 1.394 0.0100 -PAK C8 C9 DOUBLE y 1.378 0.0101 1.378 0.0101 -PAK C9 C10 SINGLE y 1.381 0.0102 1.381 0.0102 -PAK C10 C11 DOUBLE y 1.379 0.0100 1.379 0.0100 -PAK C12 C13 DOUBLE y 1.378 0.0106 1.378 0.0106 -PAK C13 C14 SINGLE y 1.399 0.0124 1.399 0.0124 -PAK C14 C15 SINGLE n 1.442 0.0100 1.442 0.0100 -PAK C14 C16 DOUBLE y 1.392 0.0107 1.392 0.0107 -PAK C15 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -PAK N H1 SINGLE n 1.016 0.0100 0.874 0.0200 -PAK C1 H6 SINGLE n 1.089 0.0100 0.987 0.0100 -PAK C1 H7 SINGLE n 1.089 0.0100 0.987 0.0100 -PAK N1 H2 SINGLE n 1.016 0.0100 0.876 0.0200 -PAK C8 H8 SINGLE n 1.082 0.0130 0.942 0.0198 -PAK C9 H9 SINGLE n 1.082 0.0130 0.943 0.0172 -PAK C10 H10 SINGLE n 1.082 0.0130 0.943 0.0180 -PAK C11 H11 SINGLE n 1.082 0.0130 0.948 0.0100 -PAK C12 H3 SINGLE n 1.082 0.0130 0.940 0.0114 -PAK C13 H4 SINGLE n 1.082 0.0130 0.941 0.0161 -PAK C16 H5 SINGLE n 1.082 0.0130 0.933 0.0100 +PAK N C SINGLE n 1.354 0.0128 1.354 0.0128 +PAK N C7 SINGLE n 1.412 0.0100 1.412 0.0100 +PAK C O DOUBLE n 1.236 0.0112 1.236 0.0112 +PAK C C1 SINGLE n 1.518 0.0100 1.518 0.0100 +PAK C1 C2 SINGLE n 1.496 0.0100 1.496 0.0100 +PAK C2 C3 SINGLE y 1.433 0.0100 1.433 0.0100 +PAK C2 C5 DOUBLE y 1.388 0.0200 1.388 0.0200 +PAK C3 C4 DOUBLE y 1.411 0.0100 1.411 0.0100 +PAK C3 C16 SINGLE y 1.394 0.0100 1.394 0.0100 +PAK C4 N1 SINGLE y 1.372 0.0100 1.372 0.0100 +PAK C4 C12 SINGLE y 1.392 0.0100 1.392 0.0100 +PAK N1 C5 SINGLE y 1.381 0.0102 1.381 0.0102 +PAK C5 C6 SINGLE n 1.454 0.0100 1.454 0.0100 +PAK C6 C7 DOUBLE y 1.407 0.0100 1.407 0.0100 +PAK C6 C11 SINGLE y 1.404 0.0100 1.404 0.0100 +PAK C7 C8 SINGLE y 1.394 0.0100 1.394 0.0100 +PAK C8 C9 DOUBLE y 1.378 0.0106 1.378 0.0106 +PAK C9 C10 SINGLE y 1.381 0.0108 1.381 0.0108 +PAK C10 C11 DOUBLE y 1.377 0.0100 1.377 0.0100 +PAK C12 C13 DOUBLE y 1.377 0.0100 1.377 0.0100 +PAK C13 C14 SINGLE y 1.402 0.0118 1.402 0.0118 +PAK C14 C15 SINGLE n 1.438 0.0100 1.438 0.0100 +PAK C14 C16 DOUBLE y 1.383 0.0100 1.383 0.0100 +PAK C15 N2 TRIPLE n 1.143 0.0104 1.143 0.0104 +PAK N H1 SINGLE n 1.013 0.0120 0.879 0.0200 +PAK C1 H6 SINGLE n 1.092 0.0100 0.985 0.0100 +PAK C1 H7 SINGLE n 1.092 0.0100 0.985 0.0100 +PAK N1 H2 SINGLE n 1.013 0.0120 0.868 0.0200 +PAK C8 H8 SINGLE n 1.085 0.0150 0.942 0.0189 +PAK C9 H9 SINGLE n 1.085 0.0150 0.943 0.0182 +PAK C10 H10 SINGLE n 1.085 0.0150 0.943 0.0175 +PAK C11 H11 SINGLE n 1.085 0.0150 0.945 0.0200 +PAK C12 H3 SINGLE n 1.085 0.0150 0.945 0.0100 +PAK C13 H4 SINGLE n 1.085 0.0150 0.944 0.0168 +PAK C16 H5 SINGLE n 1.085 0.0150 0.934 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -105,64 +143,65 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PAK C N C7 126.641 2.46 -PAK C N H1 116.870 1.95 -PAK C7 N H1 116.489 2.05 -PAK N C O 123.484 1.50 -PAK N C C1 114.891 1.58 -PAK O C C1 121.625 1.50 -PAK C C1 C2 112.110 1.50 -PAK C C1 H6 109.162 1.50 -PAK C C1 H7 109.162 1.50 -PAK C2 C1 H6 109.346 1.50 -PAK C2 C1 H7 109.346 1.50 -PAK H6 C1 H7 107.644 1.50 -PAK C1 C2 C3 128.937 2.63 -PAK C1 C2 C5 123.790 1.50 -PAK C3 C2 C5 107.272 1.50 -PAK C2 C3 C4 106.275 1.50 -PAK C2 C3 C16 134.634 1.50 -PAK C4 C3 C16 119.091 1.50 -PAK C3 C4 N1 107.857 1.50 -PAK C3 C4 C12 122.335 1.50 -PAK N1 C4 C12 129.808 1.50 -PAK C4 N1 C5 109.136 1.50 -PAK C4 N1 H2 125.086 1.50 -PAK C5 N1 H2 125.778 1.50 -PAK C2 C5 N1 109.460 1.50 -PAK C2 C5 C6 126.481 1.50 -PAK N1 C5 C6 124.060 1.50 -PAK C5 C6 C7 121.505 1.50 -PAK C5 C6 C11 120.653 1.50 -PAK C7 C6 C11 117.842 1.50 -PAK N C7 C6 120.612 2.47 -PAK N C7 C8 119.754 3.00 -PAK C6 C7 C8 119.634 1.50 -PAK C7 C8 C9 120.645 1.50 -PAK C7 C8 H8 119.432 1.50 -PAK C9 C8 H8 119.923 1.50 -PAK C8 C9 C10 120.317 1.50 -PAK C8 C9 H9 119.700 1.50 -PAK C10 C9 H9 119.983 1.50 -PAK C9 C10 C11 120.153 1.50 -PAK C9 C10 H10 120.024 1.50 -PAK C11 C10 H10 119.823 1.50 -PAK C6 C11 C10 121.409 1.50 -PAK C6 C11 H11 119.018 1.50 -PAK C10 C11 H11 119.574 1.50 -PAK C4 C12 C13 117.924 1.50 -PAK C4 C12 H3 120.941 1.50 -PAK C13 C12 H3 121.135 1.50 -PAK C12 C13 C14 121.024 1.50 -PAK C12 C13 H4 119.021 1.50 -PAK C14 C13 H4 119.956 1.50 -PAK C13 C14 C15 119.748 1.50 -PAK C13 C14 C16 120.556 1.50 -PAK C15 C14 C16 119.696 1.50 -PAK C14 C15 N2 177.968 1.50 -PAK C3 C16 C14 119.069 1.50 -PAK C3 C16 H5 120.113 1.50 -PAK C14 C16 H5 120.818 1.50 +PAK C N C7 126.868 3.00 +PAK C N H1 117.507 1.50 +PAK C7 N H1 115.626 3.00 +PAK N C O 123.416 1.50 +PAK N C C1 115.160 1.50 +PAK O C C1 121.424 1.50 +PAK C C1 C2 112.573 3.00 +PAK C C1 H6 108.883 1.50 +PAK C C1 H7 108.883 1.50 +PAK C2 C1 H6 109.136 1.50 +PAK C2 C1 H7 109.136 1.50 +PAK H6 C1 H7 107.620 1.50 +PAK C1 C2 C3 128.629 3.00 +PAK C1 C2 C5 124.263 1.50 +PAK C3 C2 C5 107.108 1.50 +PAK C2 C3 C4 106.483 1.50 +PAK C2 C3 C16 134.590 1.52 +PAK C4 C3 C16 118.926 1.50 +PAK C3 C4 N1 107.663 1.50 +PAK C3 C4 C12 122.224 1.50 +PAK N1 C4 C12 130.113 1.50 +PAK C4 N1 C5 109.383 1.50 +PAK C4 N1 H2 125.260 2.35 +PAK C5 N1 H2 125.357 2.35 +PAK C2 C5 N1 109.363 1.50 +PAK C2 C5 C6 126.560 1.50 +PAK N1 C5 C6 124.077 1.50 +PAK C5 C6 C7 121.648 1.50 +PAK C5 C6 C11 120.598 1.50 +PAK C7 C6 C11 117.754 1.50 +PAK N C7 C6 122.475 2.91 +PAK N C7 C8 117.755 3.00 +PAK C6 C7 C8 119.770 1.50 +PAK C7 C8 C9 120.629 1.50 +PAK C7 C8 H8 119.457 1.50 +PAK C9 C8 H8 119.914 1.50 +PAK C8 C9 C10 120.308 1.50 +PAK C8 C9 H9 119.697 1.50 +PAK C10 C9 H9 120.000 1.50 +PAK C9 C10 C11 120.151 1.50 +PAK C9 C10 H10 120.023 1.50 +PAK C11 C10 H10 119.826 1.50 +PAK C6 C11 C10 121.384 1.50 +PAK C6 C11 H11 119.048 1.50 +PAK C10 C11 H11 119.568 1.50 +PAK C4 C12 C13 117.735 1.50 +PAK C4 C12 H3 121.103 1.50 +PAK C13 C12 H3 121.162 1.50 +PAK C12 C13 C14 120.757 1.50 +PAK C12 C13 H4 119.321 1.50 +PAK C14 C13 H4 119.923 1.50 +PAK C13 C14 C15 119.060 1.50 +PAK C13 C14 C16 121.604 1.50 +PAK C15 C14 C16 119.336 1.50 +PAK C14 C15 N2 180.000 3.00 +PAK C3 C16 C14 118.753 1.50 +PAK C3 C16 H5 120.479 1.50 +PAK C14 C16 H5 120.768 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -173,88 +212,119 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PAK sp2_sp2_3 O C N C7 0.000 5.0 2 -PAK sp2_sp2_5 C6 C7 N C 180.000 5.0 2 -PAK const_sp2_sp2_7 N C7 C8 C9 180.000 5.0 2 -PAK const_sp2_sp2_9 C7 C8 C9 C10 0.000 5.0 2 -PAK const_13 C11 C10 C9 C8 0.000 10.0 2 -PAK const_17 C9 C10 C11 C6 0.000 10.0 2 -PAK const_29 C4 C12 C13 C14 0.000 10.0 2 -PAK const_34 C12 C13 C14 C15 180.000 10.0 2 -PAK other_tor_1 N2 C15 C14 C13 90.000 10.0 1 -PAK const_39 C15 C14 C16 C3 180.000 10.0 2 -PAK sp2_sp3_2 N C C1 C2 120.000 10.0 6 -PAK sp2_sp3_8 C3 C2 C1 C -90.000 10.0 6 -PAK const_43 C1 C2 C3 C4 180.000 10.0 2 -PAK const_55 C1 C2 C5 N1 180.000 10.0 2 -PAK const_58 C14 C16 C3 C2 180.000 10.0 2 -PAK const_21 C2 C3 C4 N1 0.000 10.0 2 -PAK const_25 C13 C12 C4 C3 0.000 10.0 2 -PAK const_45 C3 C4 N1 C5 0.000 10.0 2 -PAK const_49 C2 C5 N1 C4 0.000 10.0 2 -PAK sp2_sp2_9 C2 C5 C6 C7 180.000 5.0 2 -PAK const_sp2_sp2_4 C5 C6 C7 N 0.000 5.0 2 -PAK const_62 C10 C11 C6 C5 180.000 10.0 2 +PAK sp2_sp2_1 O C N C7 0.000 5.0 2 +PAK sp2_sp2_2 C6 C7 N C 180.000 5.0 2 +PAK const_0 N C7 C8 C9 180.000 0.0 1 +PAK const_1 C7 C8 C9 C10 0.000 0.0 1 +PAK const_2 C11 C10 C9 C8 0.000 0.0 1 +PAK const_3 C9 C10 C11 C6 0.000 0.0 1 +PAK const_4 C4 C12 C13 C14 0.000 0.0 1 +PAK const_5 C12 C13 C14 C15 180.000 0.0 1 +PAK const_6 C15 C14 C16 C3 180.000 0.0 1 +PAK sp2_sp3_1 N C C1 C2 120.000 20.0 6 +PAK sp2_sp3_2 C3 C2 C1 C -90.000 20.0 6 +PAK const_7 C1 C2 C3 C4 180.000 0.0 1 +PAK const_8 C1 C2 C5 N1 180.000 0.0 1 +PAK const_9 C14 C16 C3 C2 180.000 0.0 1 +PAK const_10 C2 C3 C4 N1 0.000 0.0 1 +PAK const_11 C13 C12 C4 C3 0.000 0.0 1 +PAK const_12 C3 C4 N1 C5 0.000 0.0 1 +PAK const_13 C2 C5 N1 C4 0.000 0.0 1 +PAK sp2_sp2_3 C2 C5 C6 C7 180.000 5.0 2 +PAK const_14 C5 C6 C7 N 0.000 0.0 1 +PAK const_15 C10 C11 C6 C5 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PAK plan-1 C1 0.020 -PAK plan-1 C12 0.020 -PAK plan-1 C13 0.020 -PAK plan-1 C14 0.020 -PAK plan-1 C15 0.020 -PAK plan-1 C16 0.020 -PAK plan-1 C2 0.020 -PAK plan-1 C3 0.020 -PAK plan-1 C4 0.020 -PAK plan-1 C5 0.020 -PAK plan-1 C6 0.020 -PAK plan-1 H2 0.020 -PAK plan-1 H3 0.020 -PAK plan-1 H4 0.020 -PAK plan-1 H5 0.020 -PAK plan-1 N1 0.020 -PAK plan-2 C10 0.020 -PAK plan-2 C11 0.020 -PAK plan-2 C5 0.020 -PAK plan-2 C6 0.020 -PAK plan-2 C7 0.020 -PAK plan-2 C8 0.020 -PAK plan-2 C9 0.020 -PAK plan-2 H10 0.020 -PAK plan-2 H11 0.020 -PAK plan-2 H8 0.020 -PAK plan-2 H9 0.020 -PAK plan-2 N 0.020 -PAK plan-3 C 0.020 -PAK plan-3 C7 0.020 -PAK plan-3 H1 0.020 -PAK plan-3 N 0.020 -PAK plan-4 C 0.020 -PAK plan-4 C1 0.020 -PAK plan-4 N 0.020 -PAK plan-4 O 0.020 +PAK plan-1 C10 0.020 +PAK plan-1 C11 0.020 +PAK plan-1 C5 0.020 +PAK plan-1 C6 0.020 +PAK plan-1 C7 0.020 +PAK plan-1 C8 0.020 +PAK plan-1 C9 0.020 +PAK plan-1 H10 0.020 +PAK plan-1 H11 0.020 +PAK plan-1 H8 0.020 +PAK plan-1 H9 0.020 +PAK plan-1 N 0.020 +PAK plan-2 C12 0.020 +PAK plan-2 C13 0.020 +PAK plan-2 C14 0.020 +PAK plan-2 C15 0.020 +PAK plan-2 C16 0.020 +PAK plan-2 C2 0.020 +PAK plan-2 C3 0.020 +PAK plan-2 C4 0.020 +PAK plan-2 H3 0.020 +PAK plan-2 H4 0.020 +PAK plan-2 H5 0.020 +PAK plan-2 N1 0.020 +PAK plan-3 C1 0.020 +PAK plan-3 C12 0.020 +PAK plan-3 C16 0.020 +PAK plan-3 C2 0.020 +PAK plan-3 C3 0.020 +PAK plan-3 C4 0.020 +PAK plan-3 C5 0.020 +PAK plan-3 C6 0.020 +PAK plan-3 H2 0.020 +PAK plan-3 N1 0.020 +PAK plan-4 C 0.020 +PAK plan-4 C7 0.020 +PAK plan-4 H1 0.020 +PAK plan-4 N 0.020 +PAK plan-5 C 0.020 +PAK plan-5 C1 0.020 +PAK plan-5 N 0.020 +PAK plan-5 O 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PAK ring-1 C6 YES +PAK ring-1 C7 YES +PAK ring-1 C8 YES +PAK ring-1 C9 YES +PAK ring-1 C10 YES +PAK ring-1 C11 YES +PAK ring-2 C3 YES +PAK ring-2 C4 YES +PAK ring-2 C12 YES +PAK ring-2 C13 YES +PAK ring-2 C14 YES +PAK ring-2 C16 YES +PAK ring-3 C2 YES +PAK ring-3 C3 YES +PAK ring-3 C4 YES +PAK ring-3 N1 YES +PAK ring-3 C5 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -PAK SMILES ACDLabs 10.04 N#Cc4cc1c(nc2c1CC(=O)Nc3ccccc23)cc4 -PAK SMILES_CANONICAL CACTVS 3.341 O=C1Cc2c([nH]c3ccc(cc23)C#N)c4ccccc4N1 -PAK SMILES CACTVS 3.341 O=C1Cc2c([nH]c3ccc(cc23)C#N)c4ccccc4N1 -PAK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)-c3c(c4cc(ccc4[nH]3)C#N)CC(=O)N2 -PAK SMILES "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)-c3c(c4cc(ccc4[nH]3)C#N)CC(=O)N2 -PAK InChI InChI 1.03 InChI=1S/C17H11N3O/c18-9-10-5-6-15-12(7-10)13-8-16(21)19-14-4-2-1-3-11(14)17(13)20-15/h1-7,20H,8H2,(H,19,21) -PAK InChIKey InChI 1.03 LBVIZFWUIQSZHP-UHFFFAOYSA-N +PAK SMILES ACDLabs 10.04 "N#Cc4cc1c(nc2c1CC(=O)Nc3ccccc23)cc4" +PAK SMILES_CANONICAL CACTVS 3.341 "O=C1Cc2c([nH]c3ccc(cc23)C#N)c4ccccc4N1" +PAK SMILES CACTVS 3.341 "O=C1Cc2c([nH]c3ccc(cc23)C#N)c4ccccc4N1" +PAK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)-c3c(c4cc(ccc4[nH]3)C#N)CC(=O)N2" +PAK SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)-c3c(c4cc(ccc4[nH]3)C#N)CC(=O)N2" +PAK InChI InChI 1.03 "InChI=1S/C17H11N3O/c18-9-10-5-6-15-12(7-10)13-8-16(21)19-14-4-2-1-3-11(14)17(13)20-15/h1-7,20H,8H2,(H,19,21)" +PAK InChIKey InChI 1.03 LBVIZFWUIQSZHP-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -PAK acedrg 243 "dictionary generator" -PAK acedrg_database 11 "data source" -PAK rdkit 2017.03.2 "Chemoinformatics tool" -PAK refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PAK acedrg 326 "dictionary generator" +PAK acedrg_database 12 "data source" +PAK rdkit 2023.03.3 "Chemoinformatics tool" +PAK servalcat 0.4.120 'optimization tool' diff --git a/p/PB9.cif b/p/PB9.cif index e00160e03..900ba3561 100644 --- a/p/PB9.cif +++ b/p/PB9.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,179 +7,259 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PB9 PB9 "methyl 4-{[{(3S)-6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroquinolin-3-yl}(pyridin-2-ylsulfonyl)amino]methyl}piperidine-1-carboxylate" NON-POLYMER 73 40 . -# +PB9 PB9 "methyl 4-{[{(3S)-6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroquinolin-3-yl}(pyridin-2-ylsulfonyl)amino]methyl}piperidine-1-carboxylate" NON-POLYMER 73 40 . + data_comp_PB9 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PB9 C1 C CR16 0 186.488 131.199 37.458 -PB9 C2 C CR16 0 187.483 130.758 36.610 -PB9 C3 C CR66 0 187.201 129.828 35.586 -PB9 C4 C CR66 0 185.872 129.341 35.446 -PB9 C5 C CR16 0 184.889 129.807 36.329 -PB9 C6 C CR6 0 185.182 130.730 37.329 -PB9 N10 N NR6 0 188.221 129.352 34.699 -PB9 C11 C CH2 0 187.982 128.125 33.933 -PB9 C12 C CH1 0 186.572 128.165 33.304 -PB9 C13 C CH2 0 185.499 128.335 34.386 -PB9 C18 C CSP 0 184.157 131.203 38.224 -PB9 N19 N NSP 0 183.323 131.510 38.953 -PB9 N20 N NT 0 186.339 127.029 32.362 -PB9 S22 S S3 0 186.501 125.437 32.885 -PB9 C23 C CR6 0 188.100 124.865 32.344 -PB9 O24 O O 0 185.513 124.647 32.217 -PB9 O25 O O 0 186.518 125.397 34.315 -PB9 N26 N NRD6 0 189.116 125.156 33.158 -PB9 C27 C CR16 0 190.341 124.756 32.801 -PB9 C28 C CR16 0 190.599 124.063 31.636 -PB9 C29 C CR16 0 189.543 123.774 30.807 -PB9 C30 C CR16 0 188.258 124.180 31.155 -PB9 C35 C CH2 0 186.699 127.342 30.958 -PB9 C36 C CH1 0 185.833 126.683 29.887 -PB9 C39 C CH2 0 184.386 127.172 29.936 -PB9 C40 C CH2 0 183.548 126.586 28.813 -PB9 N41 N NR6 0 184.152 126.854 27.505 -PB9 C42 C CH2 0 185.516 126.324 27.414 -PB9 C43 C CH2 0 186.398 126.929 28.490 -PB9 C53 C C 0 183.489 127.500 26.507 -PB9 O54 O O2 0 184.213 127.574 25.368 -PB9 O55 O O 0 182.376 127.967 26.628 -PB9 C56 C CH3 0 183.543 128.079 24.193 -PB9 C60 C CH2 0 189.526 130.008 34.537 -PB9 C61 C CR5 0 190.521 129.535 35.546 -PB9 C64 C CR15 0 190.382 128.665 36.586 -PB9 N65 N NRD5 0 191.575 128.517 37.267 -PB9 C66 C CR15 0 192.432 129.294 36.642 -PB9 N67 N NT 0 191.869 129.947 35.585 -PB9 C68 C CH3 0 192.540 130.881 34.684 -PB9 H1 H H 0 186.704 131.829 38.134 -PB9 H2 H H 0 188.356 131.092 36.720 -PB9 H5 H H 0 183.994 129.488 36.241 -PB9 H111 H H 0 188.064 127.362 34.539 -PB9 H112 H H 0 188.656 128.034 33.227 -PB9 H12 H H 0 186.535 128.984 32.764 -PB9 H131 H H 0 184.662 128.624 33.961 -PB9 H132 H H 0 185.316 127.480 34.821 -PB9 H27 H H 0 191.055 124.956 33.371 -PB9 H28 H H 0 191.477 123.795 31.416 -PB9 H29 H H 0 189.685 123.307 30.012 -PB9 H30 H H 0 187.524 123.992 30.601 -PB9 H351 H H 0 187.630 127.079 30.805 -PB9 H352 H H 0 186.646 128.311 30.820 -PB9 H36 H H 0 185.830 125.714 30.030 -PB9 H391 H H 0 183.990 126.924 30.795 -PB9 H392 H H 0 184.373 128.147 29.870 -PB9 H401 H H 0 182.642 126.962 28.856 -PB9 H402 H H 0 183.474 125.614 28.940 -PB9 H421 H H 0 185.905 126.514 26.534 -PB9 H422 H H 0 185.490 125.348 27.527 -PB9 H431 H H 0 187.292 126.540 28.429 -PB9 H432 H H 0 186.477 127.891 28.338 -PB9 H561 H H 0 183.280 129.002 24.340 -PB9 H562 H H 0 182.756 127.542 24.009 -PB9 H563 H H 0 184.147 128.035 23.435 -PB9 H601 H H 0 189.415 130.977 34.625 -PB9 H602 H H 0 189.873 129.830 33.639 -PB9 H64 H H 0 189.585 128.220 36.818 -PB9 H66 H H 0 193.334 129.396 36.888 -PB9 H681 H H 0 193.188 131.400 35.184 -PB9 H682 H H 0 191.889 131.477 34.286 -PB9 H683 H H 0 192.994 130.385 33.986 +PB9 C1 C1 C CR16 0 187.082 131.898 37.019 +PB9 C2 C2 C CR16 0 188.014 131.242 36.246 +PB9 C3 C3 C CR66 0 187.629 130.255 35.307 +PB9 C4 C4 C CR66 0 186.249 129.938 35.206 +PB9 C5 C5 C CR16 0 185.335 130.607 35.996 +PB9 C6 C6 C CR6 0 185.732 131.590 36.906 +PB9 N10 N10 N NH0 0 188.583 129.523 34.476 +PB9 C11 C11 C CH2 0 188.121 128.291 33.801 +PB9 C12 C12 C CH1 0 186.700 128.428 33.198 +PB9 C13 C13 C CH2 0 185.691 128.895 34.261 +PB9 C18 C18 C CSP 0 184.757 132.278 37.722 +PB9 N19 N19 N NSP 0 183.988 132.823 38.368 +PB9 N20 N20 N N30 0 186.296 127.241 32.368 +PB9 S22 S22 S S3 0 186.155 125.691 33.069 +PB9 C23 C23 C CR6 0 187.598 124.745 32.611 +PB9 O24 O24 O O 0 185.027 125.043 32.485 +PB9 O25 O25 O O 0 186.210 125.717 34.495 +PB9 N26 N26 N N20 0 188.629 124.912 33.433 +PB9 C27 C27 C CR16 0 189.745 124.232 33.148 +PB9 C28 C28 C CR16 0 189.866 123.391 32.072 +PB9 C29 C29 C CR16 0 188.792 123.236 31.244 +PB9 C30 C30 C CR16 0 187.619 123.922 31.510 +PB9 C35 C35 C CH2 0 186.702 127.353 30.880 +PB9 C36 C36 C CH1 0 185.718 126.732 29.852 +PB9 C39 C39 C CH2 0 184.361 127.432 29.802 +PB9 C40 C40 C CH2 0 183.430 126.828 28.755 +PB9 N41 N41 N NH0 0 184.073 126.735 27.432 +PB9 C42 C42 C CH2 0 185.368 126.033 27.440 +PB9 C43 C43 C CH2 0 186.328 126.643 28.454 +PB9 C53 C53 C C 0 183.462 127.216 26.308 +PB9 O54 O54 O O 0 184.106 126.863 25.179 +PB9 O55 O55 O O 0 182.451 127.893 26.317 +PB9 C56 C56 C CH3 0 183.556 127.299 23.916 +PB9 C60 C60 C CH2 0 190.000 129.881 34.311 +PB9 C61 C61 C CR5 0 190.870 129.295 35.386 +PB9 C64 C64 C CR15 0 190.968 127.984 35.824 +PB9 N65 N65 N N20 0 191.901 127.873 36.830 +PB9 C66 C66 C CR15 0 192.362 129.092 36.991 +PB9 N67 N67 N NH0 0 191.785 129.983 36.151 +PB9 C68 C68 C CH3 0 192.105 131.405 36.111 +PB9 H1 H1 H H 0 187.369 132.559 37.629 +PB9 H2 H2 H H 0 188.948 131.481 36.347 +PB9 H5 H5 H H 0 184.413 130.391 35.912 +PB9 H111 H111 H H 0 188.745 128.047 33.081 +PB9 H112 H112 H H 0 188.125 127.558 34.455 +PB9 H12 H12 H H 0 186.713 129.210 32.592 +PB9 H131 H131 H H 0 185.383 128.127 34.783 +PB9 H132 H132 H H 0 184.905 129.264 33.801 +PB9 H27 H27 H H 0 190.483 124.338 33.716 +PB9 H28 H28 H H 0 190.673 122.930 31.910 +PB9 H29 H29 H H 0 188.846 122.671 30.506 +PB9 H30 H30 H H 0 186.867 123.831 30.949 +PB9 H351 H351 H H 0 186.823 128.299 30.643 +PB9 H352 H352 H H 0 187.576 126.919 30.774 +PB9 H36 H36 H H 0 185.561 125.802 30.129 +PB9 H391 H391 H H 0 183.931 127.370 30.679 +PB9 H392 H392 H H 0 184.489 128.382 29.600 +PB9 H401 H401 H H 0 183.156 125.927 29.045 +PB9 H402 H402 H H 0 182.618 127.380 28.698 +PB9 H421 H421 H H 0 185.784 126.073 26.552 +PB9 H422 H422 H H 0 185.222 125.083 27.658 +PB9 H431 H431 H H 0 186.583 127.538 28.149 +PB9 H432 H432 H H 0 187.140 126.097 28.487 +PB9 H561 H561 H H 0 182.660 126.939 23.810 +PB9 H562 H562 H H 0 184.119 126.976 23.193 +PB9 H563 H563 H H 0 183.527 128.270 23.891 +PB9 H601 H601 H H 0 190.071 130.856 34.314 +PB9 H602 H602 H H 0 190.321 129.573 33.438 +PB9 H64 H64 H H 0 190.472 127.272 35.494 +PB9 H66 H66 H H 0 193.030 129.332 37.626 +PB9 H681 H681 H H 0 192.687 131.631 36.857 +PB9 H682 H682 H H 0 191.287 131.925 36.181 +PB9 H683 H683 H H 0 192.553 131.613 35.274 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PB9 C1 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<3>} +PB9 C2 C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,3|C<4>} +PB9 C3 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(N[6]C[6]C){1|C<3>,1|C<4>,6|H<1>} +PB9 C4 C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(C[6]C[6]HH){1|C<2>,1|C<3>,1|N<3>,2|C<4>,2|H<1>} +PB9 C5 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|N<3>,3|H<1>} +PB9 C6 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CN){1|C<3>,1|C<4>,1|H<1>} +PB9 N10 N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[5a]HH){1|C<4>,1|N<3>,2|C<3>,2|H<1>} +PB9 C11 C[6](N[6]C[6,6a]C)(C[6]C[6]HN)(H)2{2|C<3>,2|H<1>} +PB9 C12 C[6](C[6]C[6,6a]HH)(C[6]N[6]HH)(NCS)(H){1|C<4>,2|C<3>} +PB9 C13 C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HN)(H)2{1|N<3>,2|C<3>,3|H<1>} +PB9 C18 C(C[6a]C[6a]2)(N) +PB9 N19 N(CC[6a]) +PB9 N20 N(C[6]C[6]2H)(SC[6a]OO)(CC[6]HH) +PB9 S22 S(C[6a]C[6a]N[6a])(NC[6]C)(O)2 +PB9 C23 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SNOO){1|C<3>,2|H<1>} +PB9 O24 O(SC[6a]NO) +PB9 O25 O(SC[6a]NO) +PB9 N26 N[6a](C[6a]C[6a]H)(C[6a]C[6a]S){1|C<3>,2|H<1>} +PB9 C27 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|S<4>} +PB9 C28 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +PB9 C29 C[6a](C[6a]C[6a]H)2(H){1|H<1>,1|N<2>,1|S<4>} +PB9 C30 C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|H<1>} +PB9 C35 C(C[6]C[6]2H)(NC[6]S)(H)2 +PB9 C36 C[6](C[6]C[6]HH)2(CHHN)(H){1|N<3>,4|H<1>} +PB9 C39 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +PB9 C40 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{2|C<4>,3|H<1>} +PB9 N41 N[6](C[6]C[6]HH)2(COO){1|C<4>,4|H<1>} +PB9 C42 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{2|C<4>,3|H<1>} +PB9 C43 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +PB9 C53 C(N[6]C[6]2)(OC)(O) +PB9 O54 O(CN[6]O)(CH3) +PB9 O55 O(CN[6]O) +PB9 C56 C(OC)(H)3 +PB9 C60 C(C[5a]C[5a]N[5a])(N[6]C[6,6a]C[6])(H)2 +PB9 C61 C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CN[6]HH){1|H<1>} +PB9 C64 C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +PB9 N65 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|C<4>} +PB9 C66 C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +PB9 N67 N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){1|H<1>} +PB9 C68 C(N[5a]C[5a]2)(H)3 +PB9 H1 H(C[6a]C[6a]2) +PB9 H2 H(C[6a]C[6,6a]C[6a]) +PB9 H5 H(C[6a]C[6,6a]C[6a]) +PB9 H111 H(C[6]C[6]N[6]H) +PB9 H112 H(C[6]C[6]N[6]H) +PB9 H12 H(C[6]C[6]2N) +PB9 H131 H(C[6]C[6,6a]C[6]H) +PB9 H132 H(C[6]C[6,6a]C[6]H) +PB9 H27 H(C[6a]C[6a]N[6a]) +PB9 H28 H(C[6a]C[6a]2) +PB9 H29 H(C[6a]C[6a]2) +PB9 H30 H(C[6a]C[6a]2) +PB9 H351 H(CC[6]HN) +PB9 H352 H(CC[6]HN) +PB9 H36 H(C[6]C[6]2C) +PB9 H391 H(C[6]C[6]2H) +PB9 H392 H(C[6]C[6]2H) +PB9 H401 H(C[6]C[6]N[6]H) +PB9 H402 H(C[6]C[6]N[6]H) +PB9 H421 H(C[6]C[6]N[6]H) +PB9 H422 H(C[6]C[6]N[6]H) +PB9 H431 H(C[6]C[6]2H) +PB9 H432 H(C[6]C[6]2H) +PB9 H561 H(CHHO) +PB9 H562 H(CHHO) +PB9 H563 H(CHHO) +PB9 H601 H(CC[5a]N[6]H) +PB9 H602 H(CC[5a]N[6]H) +PB9 H64 H(C[5a]C[5a]N[5a]) +PB9 H66 H(C[5a]N[5a]2) +PB9 H681 H(CN[5a]HH) +PB9 H682 H(CN[5a]HH) +PB9 H683 H(CN[5a]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PB9 O54 C56 SINGLE n 1.441 0.0100 1.441 0.0100 -PB9 C53 O54 SINGLE n 1.338 0.0159 1.338 0.0159 -PB9 C53 O55 DOUBLE n 1.211 0.0100 1.211 0.0100 -PB9 N41 C53 SINGLE n 1.350 0.0100 1.350 0.0100 -PB9 N41 C42 SINGLE n 1.458 0.0100 1.458 0.0100 -PB9 C42 C43 SINGLE n 1.516 0.0100 1.516 0.0100 -PB9 C40 N41 SINGLE n 1.458 0.0100 1.458 0.0100 -PB9 C36 C43 SINGLE n 1.527 0.0100 1.527 0.0100 -PB9 C39 C40 SINGLE n 1.516 0.0100 1.516 0.0100 -PB9 C35 C36 SINGLE n 1.524 0.0100 1.524 0.0100 -PB9 C36 C39 SINGLE n 1.527 0.0100 1.527 0.0100 -PB9 N20 C35 SINGLE n 1.472 0.0100 1.472 0.0100 -PB9 S22 O24 DOUBLE n 1.431 0.0100 1.431 0.0100 -PB9 N20 S22 SINGLE n 1.639 0.0200 1.639 0.0200 -PB9 C12 N20 SINGLE n 1.482 0.0100 1.482 0.0100 -PB9 C29 C30 DOUBLE y 1.387 0.0100 1.387 0.0100 -PB9 C23 C30 SINGLE y 1.377 0.0100 1.377 0.0100 -PB9 S22 C23 SINGLE n 1.780 0.0100 1.780 0.0100 -PB9 S22 O25 DOUBLE n 1.431 0.0100 1.431 0.0100 -PB9 C28 C29 SINGLE y 1.368 0.0105 1.368 0.0105 -PB9 C11 C12 SINGLE n 1.538 0.0178 1.538 0.0178 -PB9 C12 C13 SINGLE n 1.518 0.0185 1.518 0.0185 -PB9 C23 N26 DOUBLE y 1.330 0.0100 1.330 0.0100 -PB9 N10 C11 SINGLE n 1.464 0.0109 1.464 0.0109 -PB9 C4 C13 SINGLE n 1.503 0.0100 1.503 0.0100 -PB9 C27 C28 DOUBLE y 1.374 0.0152 1.374 0.0152 -PB9 N26 C27 SINGLE y 1.335 0.0100 1.335 0.0100 -PB9 N10 C60 SINGLE n 1.462 0.0126 1.462 0.0126 -PB9 C3 N10 SINGLE n 1.406 0.0200 1.406 0.0200 -PB9 C3 C4 DOUBLE y 1.413 0.0100 1.413 0.0100 -PB9 C4 C5 SINGLE y 1.395 0.0144 1.395 0.0144 -PB9 C60 C61 SINGLE n 1.492 0.0100 1.492 0.0100 -PB9 C2 C3 SINGLE y 1.404 0.0100 1.404 0.0100 -PB9 C5 C6 DOUBLE y 1.390 0.0100 1.390 0.0100 -PB9 N67 C68 SINGLE n 1.461 0.0100 1.461 0.0100 -PB9 C61 N67 SINGLE y 1.416 0.0200 1.416 0.0200 -PB9 C61 C64 DOUBLE y 1.361 0.0117 1.361 0.0117 -PB9 C1 C2 DOUBLE y 1.376 0.0100 1.376 0.0100 -PB9 C1 C6 SINGLE y 1.392 0.0100 1.392 0.0100 -PB9 C6 C18 SINGLE n 1.441 0.0106 1.441 0.0106 -PB9 C66 N67 SINGLE y 1.368 0.0147 1.368 0.0147 -PB9 C64 N65 SINGLE y 1.379 0.0100 1.379 0.0100 -PB9 C18 N19 TRIPLE n 1.149 0.0200 1.149 0.0200 -PB9 N65 C66 DOUBLE y 1.314 0.0110 1.314 0.0110 -PB9 C1 H1 SINGLE n 1.082 0.0130 0.949 0.0200 -PB9 C2 H2 SINGLE n 1.082 0.0130 0.942 0.0164 -PB9 C5 H5 SINGLE n 1.082 0.0130 0.954 0.0200 -PB9 C11 H111 SINGLE n 1.089 0.0100 0.981 0.0161 -PB9 C11 H112 SINGLE n 1.089 0.0100 0.981 0.0161 -PB9 C12 H12 SINGLE n 1.089 0.0100 0.984 0.0150 -PB9 C13 H131 SINGLE n 1.089 0.0100 0.982 0.0200 -PB9 C13 H132 SINGLE n 1.089 0.0100 0.982 0.0200 -PB9 C27 H27 SINGLE n 1.082 0.0130 0.935 0.0120 -PB9 C28 H28 SINGLE n 1.082 0.0130 0.944 0.0200 -PB9 C29 H29 SINGLE n 1.082 0.0130 0.932 0.0108 -PB9 C30 H30 SINGLE n 1.082 0.0130 0.939 0.0155 -PB9 C35 H351 SINGLE n 1.089 0.0100 0.980 0.0100 -PB9 C35 H352 SINGLE n 1.089 0.0100 0.980 0.0100 -PB9 C36 H36 SINGLE n 1.089 0.0100 0.986 0.0200 -PB9 C39 H391 SINGLE n 1.089 0.0100 0.977 0.0102 -PB9 C39 H392 SINGLE n 1.089 0.0100 0.977 0.0102 -PB9 C40 H401 SINGLE n 1.089 0.0100 0.983 0.0147 -PB9 C40 H402 SINGLE n 1.089 0.0100 0.983 0.0147 -PB9 C42 H421 SINGLE n 1.089 0.0100 0.983 0.0147 -PB9 C42 H422 SINGLE n 1.089 0.0100 0.983 0.0147 -PB9 C43 H431 SINGLE n 1.089 0.0100 0.977 0.0102 -PB9 C43 H432 SINGLE n 1.089 0.0100 0.977 0.0102 -PB9 C56 H561 SINGLE n 1.089 0.0100 0.970 0.0175 -PB9 C56 H562 SINGLE n 1.089 0.0100 0.970 0.0175 -PB9 C56 H563 SINGLE n 1.089 0.0100 0.970 0.0175 -PB9 C60 H601 SINGLE n 1.089 0.0100 0.979 0.0148 -PB9 C60 H602 SINGLE n 1.089 0.0100 0.979 0.0148 -PB9 C64 H64 SINGLE n 1.082 0.0130 0.942 0.0176 -PB9 C66 H66 SINGLE n 1.082 0.0130 0.941 0.0173 -PB9 C68 H681 SINGLE n 1.089 0.0100 0.969 0.0162 -PB9 C68 H682 SINGLE n 1.089 0.0100 0.969 0.0162 -PB9 C68 H683 SINGLE n 1.089 0.0100 0.969 0.0162 +PB9 O54 C56 SINGLE n 1.442 0.0100 1.442 0.0100 +PB9 C53 O54 SINGLE n 1.333 0.0126 1.333 0.0126 +PB9 C53 O55 DOUBLE n 1.212 0.0100 1.212 0.0100 +PB9 N41 C53 SINGLE n 1.351 0.0100 1.351 0.0100 +PB9 N41 C42 SINGLE n 1.459 0.0100 1.459 0.0100 +PB9 C42 C43 SINGLE n 1.518 0.0100 1.518 0.0100 +PB9 C40 N41 SINGLE n 1.459 0.0100 1.459 0.0100 +PB9 C36 C43 SINGLE n 1.520 0.0100 1.520 0.0100 +PB9 C39 C40 SINGLE n 1.518 0.0100 1.518 0.0100 +PB9 C35 C36 SINGLE n 1.521 0.0200 1.521 0.0200 +PB9 C36 C39 SINGLE n 1.520 0.0100 1.520 0.0100 +PB9 N20 C35 SINGLE n 1.483 0.0200 1.483 0.0200 +PB9 S22 O24 DOUBLE n 1.426 0.0100 1.426 0.0100 +PB9 N20 S22 SINGLE n 1.643 0.0200 1.643 0.0200 +PB9 C12 N20 SINGLE n 1.488 0.0100 1.488 0.0100 +PB9 C29 C30 DOUBLE y 1.384 0.0155 1.384 0.0155 +PB9 C23 C30 SINGLE y 1.373 0.0100 1.373 0.0100 +PB9 S22 C23 SINGLE n 1.780 0.0100 1.780 0.0100 +PB9 S22 O25 DOUBLE n 1.426 0.0100 1.426 0.0100 +PB9 C28 C29 SINGLE y 1.365 0.0107 1.365 0.0107 +PB9 C11 C12 SINGLE n 1.538 0.0174 1.538 0.0174 +PB9 C12 C13 SINGLE n 1.530 0.0127 1.530 0.0127 +PB9 C23 N26 DOUBLE y 1.328 0.0100 1.328 0.0100 +PB9 N10 C11 SINGLE n 1.463 0.0139 1.463 0.0139 +PB9 C4 C13 SINGLE n 1.508 0.0100 1.508 0.0100 +PB9 C27 C28 DOUBLE y 1.373 0.0197 1.373 0.0197 +PB9 N26 C27 SINGLE y 1.339 0.0177 1.339 0.0177 +PB9 N10 C60 SINGLE n 1.460 0.0100 1.460 0.0100 +PB9 C3 N10 SINGLE n 1.410 0.0200 1.410 0.0200 +PB9 C3 C4 DOUBLE y 1.413 0.0100 1.413 0.0100 +PB9 C4 C5 SINGLE y 1.380 0.0100 1.380 0.0100 +PB9 C60 C61 SINGLE n 1.496 0.0100 1.496 0.0100 +PB9 C2 C3 SINGLE y 1.409 0.0100 1.409 0.0100 +PB9 C5 C6 DOUBLE y 1.399 0.0100 1.399 0.0100 +PB9 N67 C68 SINGLE n 1.456 0.0100 1.456 0.0100 +PB9 C61 N67 SINGLE y 1.370 0.0111 1.370 0.0111 +PB9 C61 C64 DOUBLE y 1.380 0.0200 1.380 0.0200 +PB9 C1 C2 DOUBLE y 1.378 0.0100 1.378 0.0100 +PB9 C1 C6 SINGLE y 1.391 0.0100 1.391 0.0100 +PB9 C6 C18 SINGLE n 1.446 0.0122 1.446 0.0122 +PB9 C66 N67 SINGLE y 1.353 0.0100 1.353 0.0100 +PB9 C64 N65 SINGLE y 1.377 0.0100 1.377 0.0100 +PB9 C18 N19 TRIPLE n 1.143 0.0104 1.143 0.0104 +PB9 N65 C66 DOUBLE y 1.314 0.0100 1.314 0.0100 +PB9 C1 H1 SINGLE n 1.085 0.0150 0.944 0.0175 +PB9 C2 H2 SINGLE n 1.085 0.0150 0.972 0.0200 +PB9 C5 H5 SINGLE n 1.085 0.0150 0.950 0.0189 +PB9 C11 H111 SINGLE n 1.092 0.0100 0.983 0.0160 +PB9 C11 H112 SINGLE n 1.092 0.0100 0.983 0.0160 +PB9 C12 H12 SINGLE n 1.092 0.0100 0.990 0.0198 +PB9 C13 H131 SINGLE n 1.092 0.0100 0.981 0.0200 +PB9 C13 H132 SINGLE n 1.092 0.0100 0.981 0.0200 +PB9 C27 H27 SINGLE n 1.085 0.0150 0.937 0.0109 +PB9 C28 H28 SINGLE n 1.085 0.0150 0.943 0.0187 +PB9 C29 H29 SINGLE n 1.085 0.0150 0.931 0.0100 +PB9 C30 H30 SINGLE n 1.085 0.0150 0.943 0.0169 +PB9 C35 H351 SINGLE n 1.092 0.0100 0.981 0.0171 +PB9 C35 H352 SINGLE n 1.092 0.0100 0.981 0.0171 +PB9 C36 H36 SINGLE n 1.092 0.0100 0.984 0.0171 +PB9 C39 H391 SINGLE n 1.092 0.0100 0.979 0.0100 +PB9 C39 H392 SINGLE n 1.092 0.0100 0.979 0.0100 +PB9 C40 H401 SINGLE n 1.092 0.0100 0.984 0.0154 +PB9 C40 H402 SINGLE n 1.092 0.0100 0.984 0.0154 +PB9 C42 H421 SINGLE n 1.092 0.0100 0.984 0.0154 +PB9 C42 H422 SINGLE n 1.092 0.0100 0.984 0.0154 +PB9 C43 H431 SINGLE n 1.092 0.0100 0.979 0.0100 +PB9 C43 H432 SINGLE n 1.092 0.0100 0.979 0.0100 +PB9 C56 H561 SINGLE n 1.092 0.0100 0.971 0.0163 +PB9 C56 H562 SINGLE n 1.092 0.0100 0.971 0.0163 +PB9 C56 H563 SINGLE n 1.092 0.0100 0.971 0.0163 +PB9 C60 H601 SINGLE n 1.092 0.0100 0.979 0.0101 +PB9 C60 H602 SINGLE n 1.092 0.0100 0.979 0.0101 +PB9 C64 H64 SINGLE n 1.085 0.0150 0.929 0.0143 +PB9 C66 H66 SINGLE n 1.085 0.0150 0.953 0.0200 +PB9 C68 H681 SINGLE n 1.092 0.0100 0.972 0.0165 +PB9 C68 H682 SINGLE n 1.092 0.0100 0.972 0.0165 +PB9 C68 H683 SINGLE n 1.092 0.0100 0.972 0.0165 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -188,145 +267,146 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PB9 C2 C1 C6 120.487 1.50 -PB9 C2 C1 H1 119.217 1.50 -PB9 C6 C1 H1 120.297 1.50 -PB9 C3 C2 C1 120.055 1.50 -PB9 C3 C2 H2 120.186 1.50 -PB9 C1 C2 H2 119.759 1.50 -PB9 N10 C3 C4 119.458 1.50 -PB9 N10 C3 C2 121.191 1.50 -PB9 C4 C3 C2 119.351 1.50 -PB9 C13 C4 C3 119.929 1.79 -PB9 C13 C4 C5 121.087 1.75 -PB9 C3 C4 C5 118.984 1.50 -PB9 C4 C5 C6 121.731 1.50 -PB9 C4 C5 H5 119.215 1.50 -PB9 C6 C5 H5 119.054 1.50 -PB9 C5 C6 C1 119.392 1.50 -PB9 C5 C6 C18 120.741 1.50 -PB9 C1 C6 C18 119.867 1.50 -PB9 C11 N10 C60 117.445 1.50 -PB9 C11 N10 C3 120.205 1.85 -PB9 C60 N10 C3 122.350 1.50 -PB9 C12 C11 N10 110.160 1.50 -PB9 C12 C11 H111 109.558 1.50 -PB9 C12 C11 H112 109.558 1.50 -PB9 N10 C11 H111 108.771 1.50 -PB9 N10 C11 H112 108.771 1.50 -PB9 H111 C11 H112 108.194 1.50 -PB9 N20 C12 C11 111.865 2.42 -PB9 N20 C12 C13 111.865 2.42 -PB9 N20 C12 H12 106.855 1.50 -PB9 C11 C12 C13 111.082 2.20 -PB9 C11 C12 H12 108.170 1.50 -PB9 C13 C12 H12 108.170 1.50 -PB9 C12 C13 C4 112.037 1.50 -PB9 C12 C13 H131 110.024 1.90 -PB9 C12 C13 H132 110.024 1.90 -PB9 C4 C13 H131 109.223 1.50 -PB9 C4 C13 H132 109.223 1.50 -PB9 H131 C13 H132 107.700 1.63 -PB9 C6 C18 N19 177.968 1.50 -PB9 C35 N20 S22 117.766 1.72 -PB9 C35 N20 C12 114.477 2.43 -PB9 S22 N20 C12 119.213 1.60 -PB9 O24 S22 N20 107.840 1.69 -PB9 O24 S22 C23 107.875 1.50 -PB9 O24 S22 O25 119.569 1.50 -PB9 N20 S22 C23 107.361 1.52 -PB9 N20 S22 O25 107.840 1.69 -PB9 C23 S22 O25 107.875 1.50 -PB9 C30 C23 S22 121.101 1.50 -PB9 C30 C23 N26 123.556 1.50 -PB9 S22 C23 N26 115.343 1.50 -PB9 C23 N26 C27 118.464 1.50 -PB9 C28 C27 N26 123.515 1.50 -PB9 C28 C27 H27 118.457 1.50 -PB9 N26 C27 H27 118.029 1.50 -PB9 C29 C28 C27 118.042 1.50 -PB9 C29 C28 H28 121.050 1.50 -PB9 C27 C28 H28 120.909 1.50 -PB9 C30 C29 C28 119.063 1.50 -PB9 C30 C29 H29 120.378 1.50 -PB9 C28 C29 H29 120.558 1.50 -PB9 C29 C30 C23 117.360 1.50 -PB9 C29 C30 H30 121.340 1.50 -PB9 C23 C30 H30 121.300 1.50 -PB9 C36 C35 N20 113.555 1.50 -PB9 C36 C35 H351 109.001 1.50 -PB9 C36 C35 H352 109.001 1.50 -PB9 N20 C35 H351 108.989 1.50 -PB9 N20 C35 H352 108.989 1.50 -PB9 H351 C35 H352 108.244 1.51 -PB9 C43 C36 C35 111.055 1.50 -PB9 C43 C36 C39 109.460 1.50 -PB9 C43 C36 H36 107.583 1.50 -PB9 C35 C36 C39 111.055 1.50 -PB9 C35 C36 H36 108.010 1.50 -PB9 C39 C36 H36 107.583 1.50 -PB9 C40 C39 C36 112.062 1.50 -PB9 C40 C39 H391 109.101 1.50 -PB9 C40 C39 H392 109.101 1.50 -PB9 C36 C39 H391 109.229 1.50 -PB9 C36 C39 H392 109.229 1.50 -PB9 H391 C39 H392 107.890 1.50 -PB9 N41 C40 C39 110.764 1.50 -PB9 N41 C40 H401 109.563 1.50 -PB9 N41 C40 H402 109.563 1.50 -PB9 C39 C40 H401 109.668 1.50 -PB9 C39 C40 H402 109.668 1.50 -PB9 H401 C40 H402 108.159 1.50 -PB9 C53 N41 C42 123.068 2.38 -PB9 C53 N41 C40 123.068 2.38 -PB9 C42 N41 C40 113.865 1.50 -PB9 N41 C42 C43 110.764 1.50 -PB9 N41 C42 H421 109.563 1.50 -PB9 N41 C42 H422 109.563 1.50 -PB9 C43 C42 H421 109.668 1.50 -PB9 C43 C42 H422 109.668 1.50 -PB9 H421 C42 H422 108.159 1.50 -PB9 C42 C43 C36 112.062 1.50 -PB9 C42 C43 H431 109.101 1.50 -PB9 C42 C43 H432 109.101 1.50 -PB9 C36 C43 H431 109.229 1.50 -PB9 C36 C43 H432 109.229 1.50 -PB9 H431 C43 H432 107.890 1.50 -PB9 O54 C53 O55 124.256 1.50 -PB9 O54 C53 N41 111.524 1.50 -PB9 O55 C53 N41 124.220 1.50 -PB9 C56 O54 C53 115.071 1.50 -PB9 O54 C56 H561 109.505 1.50 -PB9 O54 C56 H562 109.505 1.50 -PB9 O54 C56 H563 109.505 1.50 -PB9 H561 C56 H562 109.532 1.53 -PB9 H561 C56 H563 109.532 1.53 -PB9 H562 C56 H563 109.532 1.53 -PB9 N10 C60 C61 111.854 1.61 -PB9 N10 C60 H601 108.803 1.50 -PB9 N10 C60 H602 108.803 1.50 -PB9 C61 C60 H601 108.919 1.50 -PB9 C61 C60 H602 108.919 1.50 -PB9 H601 C60 H602 107.917 1.50 -PB9 C60 C61 N67 123.469 1.50 -PB9 C60 C61 C64 129.001 2.99 -PB9 N67 C61 C64 107.530 2.05 -PB9 C61 C64 N65 110.592 1.50 -PB9 C61 C64 H64 125.213 1.50 -PB9 N65 C64 H64 124.195 2.11 -PB9 C64 N65 C66 104.800 1.50 -PB9 N67 C66 N65 113.063 1.50 -PB9 N67 C66 H66 122.850 1.68 -PB9 N65 C66 H66 124.087 1.50 -PB9 C68 N67 C61 123.852 2.56 -PB9 C68 N67 C66 124.795 3.00 -PB9 C61 N67 C66 108.641 1.96 -PB9 N67 C68 H681 109.303 1.50 -PB9 N67 C68 H682 109.303 1.50 -PB9 N67 C68 H683 109.303 1.50 -PB9 H681 C68 H682 109.448 1.52 -PB9 H681 C68 H683 109.448 1.52 -PB9 H682 C68 H683 109.448 1.52 +PB9 C2 C1 C6 120.044 1.50 +PB9 C2 C1 H1 119.537 1.50 +PB9 C6 C1 H1 120.419 1.50 +PB9 C3 C2 C1 120.699 1.50 +PB9 C3 C2 H2 119.909 1.50 +PB9 C1 C2 H2 119.392 1.50 +PB9 N10 C3 C4 119.503 1.52 +PB9 N10 C3 C2 121.092 2.07 +PB9 C4 C3 C2 119.405 1.64 +PB9 C13 C4 C3 119.809 3.00 +PB9 C13 C4 C5 120.625 3.00 +PB9 C3 C4 C5 119.566 1.50 +PB9 C4 C5 C6 121.246 1.50 +PB9 C4 C5 H5 118.974 1.50 +PB9 C6 C5 H5 119.780 1.50 +PB9 C5 C6 C1 119.041 1.50 +PB9 C5 C6 C18 120.687 1.50 +PB9 C1 C6 C18 120.272 1.50 +PB9 C11 N10 C60 117.532 3.00 +PB9 C11 N10 C3 121.034 3.00 +PB9 C60 N10 C3 121.434 3.00 +PB9 C12 C11 N10 111.402 2.07 +PB9 C12 C11 H111 109.568 1.50 +PB9 C12 C11 H112 109.568 1.50 +PB9 N10 C11 H111 109.288 1.50 +PB9 N10 C11 H112 109.288 1.50 +PB9 H111 C11 H112 108.161 1.50 +PB9 N20 C12 C11 113.226 3.00 +PB9 N20 C12 C13 113.226 3.00 +PB9 N20 C12 H12 106.435 1.50 +PB9 C11 C12 C13 110.550 3.00 +PB9 C11 C12 H12 108.388 1.50 +PB9 C13 C12 H12 108.761 3.00 +PB9 C12 C13 C4 111.407 1.50 +PB9 C12 C13 H131 109.740 2.07 +PB9 C12 C13 H132 109.740 2.07 +PB9 C4 C13 H131 109.427 1.50 +PB9 C4 C13 H132 109.427 1.50 +PB9 H131 C13 H132 107.789 1.79 +PB9 C6 C18 N19 180.000 3.00 +PB9 C35 N20 S22 117.515 3.00 +PB9 C35 N20 C12 113.217 3.00 +PB9 S22 N20 C12 118.703 3.00 +PB9 O24 S22 N20 108.124 3.00 +PB9 O24 S22 C23 107.539 2.25 +PB9 O24 S22 O25 119.541 1.50 +PB9 N20 S22 C23 107.402 2.35 +PB9 N20 S22 O25 108.124 3.00 +PB9 C23 S22 O25 107.539 2.25 +PB9 C30 C23 S22 120.694 3.00 +PB9 C30 C23 N26 124.555 1.50 +PB9 S22 C23 N26 114.751 3.00 +PB9 C23 N26 C27 116.389 1.50 +PB9 C28 C27 N26 123.560 1.50 +PB9 C28 C27 H27 118.390 1.50 +PB9 N26 C27 H27 118.049 1.50 +PB9 C29 C28 C27 118.499 1.50 +PB9 C29 C28 H28 120.818 1.50 +PB9 C27 C28 H28 120.683 1.50 +PB9 C30 C29 C28 119.513 1.50 +PB9 C30 C29 H29 120.151 1.50 +PB9 C28 C29 H29 120.337 1.50 +PB9 C29 C30 C23 117.475 1.50 +PB9 C29 C30 H30 121.078 1.50 +PB9 C23 C30 H30 121.456 1.50 +PB9 C36 C35 N20 113.604 1.50 +PB9 C36 C35 H351 109.139 1.50 +PB9 C36 C35 H352 109.139 1.50 +PB9 N20 C35 H351 109.032 1.50 +PB9 N20 C35 H352 109.032 1.50 +PB9 H351 C35 H352 108.094 1.52 +PB9 C43 C36 C35 111.204 2.78 +PB9 C43 C36 C39 111.700 3.00 +PB9 C43 C36 H36 109.803 3.00 +PB9 C35 C36 C39 111.204 2.78 +PB9 C35 C36 H36 107.864 1.50 +PB9 C39 C36 H36 109.803 3.00 +PB9 C40 C39 C36 111.885 1.50 +PB9 C40 C39 H391 109.170 1.50 +PB9 C40 C39 H392 109.170 1.50 +PB9 C36 C39 H391 109.579 1.50 +PB9 C36 C39 H392 109.579 1.50 +PB9 H391 C39 H392 107.941 1.50 +PB9 N41 C40 C39 110.612 1.50 +PB9 N41 C40 H401 109.510 1.50 +PB9 N41 C40 H402 109.510 1.50 +PB9 C39 C40 H401 109.691 1.50 +PB9 C39 C40 H402 109.691 1.50 +PB9 H401 C40 H402 108.220 1.50 +PB9 C53 N41 C42 122.463 3.00 +PB9 C53 N41 C40 122.463 3.00 +PB9 C42 N41 C40 115.075 1.50 +PB9 N41 C42 C43 110.612 1.50 +PB9 N41 C42 H421 109.510 1.50 +PB9 N41 C42 H422 109.510 1.50 +PB9 C43 C42 H421 109.691 1.50 +PB9 C43 C42 H422 109.691 1.50 +PB9 H421 C42 H422 108.220 1.50 +PB9 C42 C43 C36 111.885 1.50 +PB9 C42 C43 H431 109.170 1.50 +PB9 C42 C43 H432 109.170 1.50 +PB9 C36 C43 H431 109.579 1.50 +PB9 C36 C43 H432 109.579 1.50 +PB9 H431 C43 H432 107.941 1.50 +PB9 O54 C53 O55 124.018 1.50 +PB9 O54 C53 N41 111.550 1.50 +PB9 O55 C53 N41 124.432 1.50 +PB9 C56 O54 C53 115.124 1.50 +PB9 O54 C56 H561 109.330 1.73 +PB9 O54 C56 H562 109.330 1.73 +PB9 O54 C56 H563 109.330 1.73 +PB9 H561 C56 H562 109.526 2.98 +PB9 H561 C56 H563 109.526 2.98 +PB9 H562 C56 H563 109.526 2.98 +PB9 N10 C60 C61 111.854 2.49 +PB9 N10 C60 H601 108.892 1.71 +PB9 N10 C60 H602 108.892 1.71 +PB9 C61 C60 H601 109.585 1.50 +PB9 C61 C60 H602 109.585 1.50 +PB9 H601 C60 H602 108.083 1.50 +PB9 C60 C61 N67 123.097 2.95 +PB9 C60 C61 C64 131.095 1.50 +PB9 N67 C61 C64 105.808 1.50 +PB9 C61 C64 N65 109.861 2.34 +PB9 C61 C64 H64 125.190 1.50 +PB9 N65 C64 H64 124.950 3.00 +PB9 C64 N65 C66 104.663 1.50 +PB9 N67 C66 N65 112.345 1.50 +PB9 N67 C66 H66 123.215 1.50 +PB9 N65 C66 H66 124.440 2.31 +PB9 C68 N67 C61 126.525 1.50 +PB9 C68 N67 C66 126.152 2.62 +PB9 C61 N67 C66 107.323 1.50 +PB9 N67 C68 H681 109.456 1.50 +PB9 N67 C68 H682 109.456 1.50 +PB9 N67 C68 H683 109.456 1.50 +PB9 H681 C68 H682 109.457 2.81 +PB9 H681 C68 H683 109.457 2.81 +PB9 H682 C68 H683 109.457 2.81 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -337,46 +417,46 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PB9 const_sp2_sp2_1 C6 C1 C2 C3 0.000 5.0 2 -PB9 const_58 C2 C1 C6 C18 180.000 10.0 2 -PB9 sp3_sp3_75 C35 N20 S22 O24 -60.000 10.0 3 -PB9 sp3_sp3_68 C36 C35 N20 S22 180.000 10.0 3 -PB9 sp2_sp3_25 C30 C23 S22 O24 150.000 10.0 6 -PB9 const_52 S22 C23 N26 C27 180.000 10.0 2 -PB9 const_23 S22 C23 C30 C29 180.000 10.0 2 -PB9 const_37 C28 C27 N26 C23 0.000 10.0 2 -PB9 const_33 N26 C27 C28 C29 0.000 10.0 2 -PB9 const_29 C27 C28 C29 C30 0.000 10.0 2 -PB9 const_sp2_sp2_6 C1 C2 C3 N10 180.000 5.0 2 -PB9 const_25 C28 C29 C30 C23 0.000 10.0 2 -PB9 sp3_sp3_51 N20 C35 C36 C43 -60.000 10.0 3 -PB9 sp3_sp3_62 C35 C36 C39 C40 60.000 10.0 3 -PB9 sp3_sp3_25 C35 C36 C43 C42 180.000 10.0 3 -PB9 sp3_sp3_37 C36 C39 C40 N41 60.000 10.0 3 -PB9 sp2_sp3_22 C53 N41 C40 C39 180.000 10.0 6 -PB9 sp2_sp3_16 C53 N41 C42 C43 180.000 10.0 6 -PB9 sp2_sp2_7 O54 C53 N41 C42 180.000 5.0 2 -PB9 sp3_sp3_28 N41 C42 C43 C36 -60.000 10.0 3 -PB9 sp2_sp2_5 O55 C53 O54 C56 180.000 5.0 2 -PB9 const_sp2_sp2_9 N10 C3 C4 C13 0.000 5.0 2 -PB9 sp2_sp2_2 C4 C3 N10 C60 180.000 5.0 2 -PB9 sp3_sp3_47 H561 C56 O54 C53 -60.000 10.0 3 -PB9 sp2_sp3_38 N67 C61 C60 N10 -90.000 10.0 6 -PB9 const_55 C60 C61 C64 N65 180.000 10.0 2 -PB9 const_42 C60 C61 N67 C68 0.000 10.0 2 -PB9 const_49 C61 C64 N65 C66 0.000 10.0 2 -PB9 const_47 N67 C66 N65 C64 0.000 10.0 2 -PB9 const_44 N65 C66 N67 C68 180.000 10.0 2 -PB9 sp2_sp3_43 C61 N67 C68 H681 150.000 10.0 6 -PB9 const_15 C13 C4 C5 C6 180.000 10.0 2 -PB9 sp2_sp3_7 C3 C4 C13 C12 0.000 10.0 6 -PB9 const_18 C4 C5 C6 C18 180.000 10.0 2 -PB9 other_tor_1 N19 C18 C6 C5 90.000 10.0 1 -PB9 sp2_sp3_32 C11 N10 C60 C61 -90.000 10.0 6 -PB9 sp2_sp3_4 C60 N10 C11 C12 180.000 10.0 6 -PB9 sp3_sp3_2 N10 C11 C12 N20 180.000 10.0 3 -PB9 sp3_sp3_80 C11 C12 N20 C35 180.000 10.0 3 -PB9 sp3_sp3_13 N20 C12 C13 C4 180.000 10.0 3 +PB9 const_0 C6 C1 C2 C3 0.000 0.0 1 +PB9 const_1 C2 C1 C6 C18 180.000 0.0 1 +PB9 sp3_sp3_1 C35 N20 S22 O24 -60.000 10.0 3 +PB9 sp3_sp3_2 C36 C35 N20 S22 -60.000 10.0 3 +PB9 sp2_sp3_1 C30 C23 S22 O24 150.000 20.0 6 +PB9 const_2 S22 C23 N26 C27 180.000 0.0 1 +PB9 const_3 S22 C23 C30 C29 180.000 0.0 1 +PB9 const_4 C28 C27 N26 C23 0.000 0.0 1 +PB9 const_5 N26 C27 C28 C29 0.000 0.0 1 +PB9 const_6 C27 C28 C29 C30 0.000 0.0 1 +PB9 const_7 C1 C2 C3 N10 180.000 0.0 1 +PB9 const_8 C28 C29 C30 C23 0.000 0.0 1 +PB9 sp3_sp3_3 N20 C35 C36 C43 -60.000 10.0 3 +PB9 sp3_sp3_4 C35 C36 C39 C40 60.000 10.0 3 +PB9 sp3_sp3_5 C35 C36 C43 C42 180.000 10.0 3 +PB9 sp3_sp3_6 C36 C39 C40 N41 60.000 10.0 3 +PB9 sp2_sp3_2 C53 N41 C40 C39 180.000 20.0 6 +PB9 sp2_sp3_3 C53 N41 C42 C43 180.000 20.0 6 +PB9 sp2_sp2_1 O54 C53 N41 C42 180.000 5.0 2 +PB9 sp3_sp3_7 N41 C42 C43 C36 -60.000 10.0 3 +PB9 sp2_sp2_2 O55 C53 O54 C56 180.000 5.0 2 +PB9 const_9 N10 C3 C4 C13 0.000 0.0 1 +PB9 sp2_sp2_3 C4 C3 N10 C60 180.000 5.0 1 +PB9 sp2_sp3_4 H561 C56 O54 C53 -60.000 20.0 3 +PB9 sp2_sp3_5 N67 C61 C60 N10 -90.000 20.0 6 +PB9 const_10 C60 C61 C64 N65 180.000 0.0 1 +PB9 const_11 C60 C61 N67 C68 0.000 0.0 1 +PB9 const_12 C61 C64 N65 C66 0.000 0.0 1 +PB9 const_13 N67 C66 N65 C64 0.000 0.0 1 +PB9 const_14 N65 C66 N67 C68 180.000 0.0 1 +PB9 sp2_sp3_6 C61 N67 C68 H681 150.000 20.0 6 +PB9 const_15 C13 C4 C5 C6 180.000 0.0 1 +PB9 sp2_sp3_7 C3 C4 C13 C12 0.000 20.0 6 +PB9 const_16 C4 C5 C6 C18 180.000 0.0 1 +PB9 sp2_sp3_8 C11 N10 C60 C61 -90.000 20.0 6 +PB9 sp2_sp3_9 C60 N10 C11 C12 180.000 20.0 6 +PB9 sp3_sp3_8 N10 C11 C12 N20 180.000 10.0 3 +PB9 sp3_sp3_9 C11 C12 N20 C35 -60.000 10.0 3 +PB9 sp3_sp3_10 N20 C12 C13 C4 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -385,78 +465,116 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -PB9 chir_1 C12 N20 C11 C13 positive -PB9 chir_2 N20 S22 C12 C35 negative -PB9 chir_3 S22 O24 O25 N20 both -PB9 chir_4 C36 C35 C43 C39 both +PB9 chir_1 C12 N20 C11 C13 positive +PB9 chir_2 N20 S22 C12 C35 both +PB9 chir_3 S22 O24 O25 N20 both +PB9 chir_4 C36 C35 C43 C39 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PB9 plan-1 C1 0.020 -PB9 plan-1 C13 0.020 -PB9 plan-1 C18 0.020 -PB9 plan-1 C2 0.020 -PB9 plan-1 C3 0.020 -PB9 plan-1 C4 0.020 -PB9 plan-1 C5 0.020 -PB9 plan-1 C6 0.020 -PB9 plan-1 H1 0.020 -PB9 plan-1 H2 0.020 -PB9 plan-1 H5 0.020 -PB9 plan-1 N10 0.020 -PB9 plan-2 C23 0.020 -PB9 plan-2 C27 0.020 -PB9 plan-2 C28 0.020 -PB9 plan-2 C29 0.020 -PB9 plan-2 C30 0.020 -PB9 plan-2 H27 0.020 -PB9 plan-2 H28 0.020 -PB9 plan-2 H29 0.020 -PB9 plan-2 H30 0.020 -PB9 plan-2 N26 0.020 -PB9 plan-2 S22 0.020 -PB9 plan-3 C60 0.020 -PB9 plan-3 C61 0.020 -PB9 plan-3 C64 0.020 -PB9 plan-3 C66 0.020 -PB9 plan-3 C68 0.020 -PB9 plan-3 H64 0.020 -PB9 plan-3 H66 0.020 -PB9 plan-3 N65 0.020 -PB9 plan-3 N67 0.020 -PB9 plan-4 C11 0.020 -PB9 plan-4 C3 0.020 -PB9 plan-4 C60 0.020 -PB9 plan-4 N10 0.020 -PB9 plan-5 C40 0.020 -PB9 plan-5 C42 0.020 -PB9 plan-5 C53 0.020 -PB9 plan-5 N41 0.020 -PB9 plan-6 C53 0.020 -PB9 plan-6 N41 0.020 -PB9 plan-6 O54 0.020 -PB9 plan-6 O55 0.020 +PB9 plan-1 C1 0.020 +PB9 plan-1 C13 0.020 +PB9 plan-1 C18 0.020 +PB9 plan-1 C2 0.020 +PB9 plan-1 C3 0.020 +PB9 plan-1 C4 0.020 +PB9 plan-1 C5 0.020 +PB9 plan-1 C6 0.020 +PB9 plan-1 H1 0.020 +PB9 plan-1 H2 0.020 +PB9 plan-1 H5 0.020 +PB9 plan-1 N10 0.020 +PB9 plan-2 C23 0.020 +PB9 plan-2 C27 0.020 +PB9 plan-2 C28 0.020 +PB9 plan-2 C29 0.020 +PB9 plan-2 C30 0.020 +PB9 plan-2 H27 0.020 +PB9 plan-2 H28 0.020 +PB9 plan-2 H29 0.020 +PB9 plan-2 H30 0.020 +PB9 plan-2 N26 0.020 +PB9 plan-2 S22 0.020 +PB9 plan-3 C60 0.020 +PB9 plan-3 C61 0.020 +PB9 plan-3 C64 0.020 +PB9 plan-3 C66 0.020 +PB9 plan-3 C68 0.020 +PB9 plan-3 H64 0.020 +PB9 plan-3 H66 0.020 +PB9 plan-3 N65 0.020 +PB9 plan-3 N67 0.020 +PB9 plan-4 C11 0.020 +PB9 plan-4 C3 0.020 +PB9 plan-4 C60 0.020 +PB9 plan-4 N10 0.020 +PB9 plan-5 C40 0.020 +PB9 plan-5 C42 0.020 +PB9 plan-5 C53 0.020 +PB9 plan-5 N41 0.020 +PB9 plan-6 C53 0.020 +PB9 plan-6 N41 0.020 +PB9 plan-6 O54 0.020 +PB9 plan-6 O55 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PB9 ring-1 C1 YES +PB9 ring-1 C2 YES +PB9 ring-1 C3 YES +PB9 ring-1 C4 YES +PB9 ring-1 C5 YES +PB9 ring-1 C6 YES +PB9 ring-2 C23 YES +PB9 ring-2 N26 YES +PB9 ring-2 C27 YES +PB9 ring-2 C28 YES +PB9 ring-2 C29 YES +PB9 ring-2 C30 YES +PB9 ring-3 C36 NO +PB9 ring-3 C39 NO +PB9 ring-3 C40 NO +PB9 ring-3 N41 NO +PB9 ring-3 C42 NO +PB9 ring-3 C43 NO +PB9 ring-4 C3 NO +PB9 ring-4 C4 NO +PB9 ring-4 N10 NO +PB9 ring-4 C11 NO +PB9 ring-4 C12 NO +PB9 ring-4 C13 NO +PB9 ring-5 C61 YES +PB9 ring-5 C64 YES +PB9 ring-5 N65 YES +PB9 ring-5 C66 YES +PB9 ring-5 N67 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -PB9 SMILES ACDLabs 10.04 O=C(OC)N1CCC(CC1)CN(C3Cc2c(ccc(C#N)c2)N(C3)Cc4cncn4C)S(=O)(=O)c5ncccc5 -PB9 SMILES_CANONICAL CACTVS 3.341 COC(=O)N1CCC(CC1)CN([C@@H]2CN(Cc3cncn3C)c4ccc(cc4C2)C#N)[S](=O)(=O)c5ccccn5 -PB9 SMILES CACTVS 3.341 COC(=O)N1CCC(CC1)CN([CH]2CN(Cc3cncn3C)c4ccc(cc4C2)C#N)[S](=O)(=O)c5ccccn5 -PB9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1cncc1CN2C[C@H](Cc3c2ccc(c3)C#N)N(CC4CCN(CC4)C(=O)OC)S(=O)(=O)c5ccccn5 -PB9 SMILES "OpenEye OEToolkits" 1.5.0 Cn1cncc1CN2CC(Cc3c2ccc(c3)C#N)N(CC4CCN(CC4)C(=O)OC)S(=O)(=O)c5ccccn5 -PB9 InChI InChI 1.03 InChI=1S/C28H33N7O4S/c1-32-20-30-16-25(32)19-34-18-24(14-23-13-22(15-29)6-7-26(23)34)35(40(37,38)27-5-3-4-10-31-27)17-21-8-11-33(12-9-21)28(36)39-2/h3-7,10,13,16,20-21,24H,8-9,11-12,14,17-19H2,1-2H3/t24-/m0/s1 -PB9 InChIKey InChI 1.03 BRIVIXLMMUIBJY-DEOSSOPVSA-N +PB9 SMILES ACDLabs 10.04 "O=C(OC)N1CCC(CC1)CN(C3Cc2c(ccc(C#N)c2)N(C3)Cc4cncn4C)S(=O)(=O)c5ncccc5" +PB9 SMILES_CANONICAL CACTVS 3.341 "COC(=O)N1CCC(CC1)CN([C@@H]2CN(Cc3cncn3C)c4ccc(cc4C2)C#N)[S](=O)(=O)c5ccccn5" +PB9 SMILES CACTVS 3.341 "COC(=O)N1CCC(CC1)CN([CH]2CN(Cc3cncn3C)c4ccc(cc4C2)C#N)[S](=O)(=O)c5ccccn5" +PB9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cn1cncc1CN2C[C@H](Cc3c2ccc(c3)C#N)N(CC4CCN(CC4)C(=O)OC)S(=O)(=O)c5ccccn5" +PB9 SMILES "OpenEye OEToolkits" 1.5.0 "Cn1cncc1CN2CC(Cc3c2ccc(c3)C#N)N(CC4CCN(CC4)C(=O)OC)S(=O)(=O)c5ccccn5" +PB9 InChI InChI 1.03 "InChI=1S/C28H33N7O4S/c1-32-20-30-16-25(32)19-34-18-24(14-23-13-22(15-29)6-7-26(23)34)35(40(37,38)27-5-3-4-10-31-27)17-21-8-11-33(12-9-21)28(36)39-2/h3-7,10,13,16,20-21,24H,8-9,11-12,14,17-19H2,1-2H3/t24-/m0/s1" +PB9 InChIKey InChI 1.03 BRIVIXLMMUIBJY-DEOSSOPVSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -PB9 acedrg 243 "dictionary generator" -PB9 acedrg_database 11 "data source" -PB9 rdkit 2017.03.2 "Chemoinformatics tool" -PB9 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PB9 acedrg 326 "dictionary generator" +PB9 acedrg_database 12 "data source" +PB9 rdkit 2023.03.3 "Chemoinformatics tool" +PB9 servalcat 0.4.120 'optimization tool' diff --git a/p/PCE.cif b/p/PCE.cif index 78ba7f9e4..b8d030b6b 100644 --- a/p/PCE.cif +++ b/p/PCE.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,117 +7,165 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PCE PCE "2-(3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTYL)-PENT-4-YNOIC ACID" NON-POLYMER 44 19 . -# +PCE PCE "2-(3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTYL)-PENT-4-YNOIC ACID" NON-POLYMER 43 19 . + data_comp_PCE -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PCE N N NT3 1 -17.167 64.450 38.054 -PCE CA C CH1 0 -16.817 64.972 39.415 -PCE CB C CH2 0 -17.349 64.021 40.496 -PCE CG C CH1 0 -18.847 63.716 40.482 -PCE CD1 C CH2 0 -19.694 64.946 40.797 -PCE CD2 C CH2 0 -19.193 62.590 41.452 -PCE CE1 C CH2 0 -21.191 64.635 40.810 -PCE CE2 C CH2 0 -20.687 62.268 41.462 -PCE CZ C CH2 0 -21.517 63.503 41.768 -PCE CH C CH1 0 -15.308 65.271 39.528 -PCE OH O OH1 0 -14.575 64.057 39.325 -PCE CM C CH2 0 -14.823 65.927 40.822 -PCE CA2 C CH1 0 -15.353 67.317 41.258 -PCE CB2 C CH2 0 -15.464 68.303 40.096 -PCE CG2 C CSP 0 -14.159 68.552 39.471 -PCE CD3 C CSP 0 -13.086 68.723 39.009 -PCE C C C 0 -16.671 67.192 42.039 -PCE O O O 0 -17.734 67.561 41.494 -PCE OXT O OC -1 -16.616 66.726 43.195 -PCE H H H 0 -16.652 64.846 37.422 -PCE H2 H H 0 -18.036 64.628 37.868 -PCE H3 H H 0 -17.035 63.553 38.020 -PCE HA H H 0 -17.281 65.828 39.521 -PCE HB2 H H 0 -17.129 64.396 41.374 -PCE HB3 H H 0 -16.869 63.170 40.417 -PCE HG H H 0 -19.081 63.411 39.578 -PCE HD12 H H 0 -19.433 65.302 41.670 -PCE HD13 H H 0 -19.521 65.638 40.129 -PCE HD23 H H 0 -18.915 62.846 42.354 -PCE HD22 H H 0 -18.694 61.787 41.203 -PCE HE12 H H 0 -21.479 64.388 39.905 -PCE HE13 H H 0 -21.687 65.439 41.078 -PCE HE23 H H 0 -20.867 61.580 42.139 -PCE HE22 H H 0 -20.948 61.909 40.586 -PCE HZ2 H H 0 -22.470 63.280 41.696 -PCE HZ3 H H 0 -21.342 63.793 42.688 -PCE HH H H 0 -15.077 65.882 38.782 -PCE HO H H 0 -14.581 63.586 40.031 -PCE HM1 H H 0 -13.845 65.997 40.760 -PCE HM2 H H 0 -14.998 65.299 41.558 -PCE HA2 H H 0 -14.694 67.687 41.891 -PCE HB21 H H 0 -15.828 69.157 40.429 -PCE HB22 H H 0 -16.087 67.952 39.419 -PCE HD31 H H 0 -12.218 68.823 38.628 +PCE N N N N32 0 -16.976 63.078 38.762 +PCE CA CA C CH1 0 -16.914 64.317 39.580 +PCE CB CB C CH2 0 -17.315 64.026 41.073 +PCE CG CG C CH1 0 -18.743 63.546 41.398 +PCE CD1 CD1 C CH2 0 -19.799 64.664 41.292 +PCE CD2 CD2 C CH2 0 -18.825 62.876 42.783 +PCE CE1 CE1 C CH2 0 -21.226 64.197 41.648 +PCE CE2 CE2 C CH2 0 -20.244 62.396 43.152 +PCE CZ CZ C CH2 0 -21.294 63.495 43.002 +PCE CH CH C CH1 0 -15.560 65.033 39.357 +PCE OH OH O OH1 0 -14.539 64.148 39.834 +PCE CM CM C CH2 0 -15.290 66.427 39.963 +PCE CA2 CA2 C CH1 0 -16.220 67.635 39.691 +PCE CB2 CB2 C CH2 0 -16.310 68.119 38.227 +PCE CG2 CG2 C CSP 0 -15.039 68.636 37.704 +PCE CD3 CD3 C CSP 0 -14.022 69.054 37.282 +PCE C C C C 0 -15.919 68.800 40.652 +PCE O O O O 0 -16.868 69.264 41.325 +PCE OXT OXT O OC -1 -14.752 69.255 40.739 +PCE H H H H 0 -16.684 63.200 37.932 +PCE H2 H2 H H 0 -17.807 62.782 38.679 +PCE HA HA H H 0 -17.613 64.901 39.205 +PCE HB2 HB2 H H 0 -17.149 64.837 41.587 +PCE HB3 HB3 H H 0 -16.686 63.354 41.400 +PCE HG HG H H 0 -18.975 62.862 40.733 +PCE HD12 HD12 H H 0 -19.804 65.013 40.377 +PCE HD13 HD13 H H 0 -19.549 65.400 41.888 +PCE HD23 HD23 H H 0 -18.519 63.510 43.465 +PCE HD22 HD22 H H 0 -18.219 62.107 42.801 +PCE HE12 HE12 H H 0 -21.547 63.582 40.950 +PCE HE13 HE13 H H 0 -21.826 64.976 41.659 +PCE HE23 HE23 H H 0 -20.244 62.077 44.081 +PCE HE22 HE22 H H 0 -20.487 61.638 42.575 +PCE HZ2 HZ2 H H 0 -22.187 63.102 43.115 +PCE HZ3 HZ3 H H 0 -21.166 64.159 43.714 +PCE HH HH H H 0 -15.439 65.131 38.378 +PCE HO HO H H 0 -13.758 64.379 39.536 +PCE HM1 HM1 H H 0 -14.383 66.691 39.685 +PCE HM2 HM2 H H 0 -15.246 66.311 40.940 +PCE HA2 HA2 H H 0 -17.129 67.332 39.940 +PCE HB21 HB21 H H 0 -16.988 68.830 38.167 +PCE HB22 HB22 H H 0 -16.609 67.375 37.658 +PCE HD31 HD31 H H 0 -13.200 69.393 36.941 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PCE N N(CCCH)(H)2 +PCE CA C(CC[6]HH)(CCHO)(NHH)(H) +PCE CB C(C[6]C[6]2H)(CCHN)(H)2 +PCE CG C[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,4|H<1>} +PCE CD1 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>} +PCE CD2 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>} +PCE CE1 C[6](C[6]C[6]HH)2(H)2{2|C<4>,3|H<1>} +PCE CE2 C[6](C[6]C[6]HH)2(H)2{2|C<4>,3|H<1>} +PCE CZ C[6](C[6]C[6]HH)2(H)2{1|C<4>,4|H<1>} +PCE CH C(CCHH)(CCHN)(OH)(H) +PCE OH O(CCCH)(H) +PCE CM C(CCCH)(CCHO)(H)2 +PCE CA2 C(CCHH)2(COO)(H) +PCE CB2 C(CCCH)(CC)(H)2 +PCE CG2 C(CCHH)(CH) +PCE CD3 C(CC)(H) +PCE C C(CCCH)(O)2 +PCE O O(CCO) +PCE OXT O(CCO) +PCE H H(NCH) +PCE H2 H(NCH) +PCE HA H(CCCN) +PCE HB2 H(CC[6]CH) +PCE HB3 H(CC[6]CH) +PCE HG H(C[6]C[6]2C) +PCE HD12 H(C[6]C[6]2H) +PCE HD13 H(C[6]C[6]2H) +PCE HD23 H(C[6]C[6]2H) +PCE HD22 H(C[6]C[6]2H) +PCE HE12 H(C[6]C[6]2H) +PCE HE13 H(C[6]C[6]2H) +PCE HE23 H(C[6]C[6]2H) +PCE HE22 H(C[6]C[6]2H) +PCE HZ2 H(C[6]C[6]2H) +PCE HZ3 H(C[6]C[6]2H) +PCE HH H(CCCO) +PCE HO H(OC) +PCE HM1 H(CCCH) +PCE HM2 H(CCCH) +PCE HA2 H(CC3) +PCE HB21 H(CCCH) +PCE HB22 H(CCCH) +PCE HD31 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PCE N CA SINGLE n 1.497 0.0100 1.497 0.0100 -PCE CA CB SINGLE n 1.517 0.0200 1.517 0.0200 -PCE CA CH SINGLE n 1.536 0.0128 1.536 0.0128 -PCE CB CG SINGLE n 1.526 0.0115 1.526 0.0115 -PCE CG CD1 SINGLE n 1.524 0.0100 1.524 0.0100 -PCE CG CD2 SINGLE n 1.524 0.0100 1.524 0.0100 -PCE CD1 CE1 SINGLE n 1.527 0.0100 1.527 0.0100 -PCE CD2 CE2 SINGLE n 1.527 0.0100 1.527 0.0100 -PCE CE1 CZ SINGLE n 1.517 0.0112 1.517 0.0112 -PCE CE2 CZ SINGLE n 1.517 0.0112 1.517 0.0112 -PCE CH OH SINGLE n 1.424 0.0199 1.424 0.0199 -PCE CH CM SINGLE n 1.525 0.0100 1.525 0.0100 -PCE CM CA2 SINGLE n 1.530 0.0200 1.530 0.0200 -PCE CA2 CB2 SINGLE n 1.520 0.0145 1.520 0.0145 -PCE CA2 C SINGLE n 1.533 0.0100 1.533 0.0100 -PCE CB2 CG2 SINGLE n 1.467 0.0186 1.467 0.0186 -PCE CG2 CD3 TRIPLE n 1.180 0.0167 1.180 0.0167 -PCE C O DOUBLE n 1.247 0.0187 1.247 0.0187 -PCE C OXT SINGLE n 1.247 0.0187 1.247 0.0187 -PCE N H SINGLE n 1.036 0.0160 0.907 0.0200 -PCE N H2 SINGLE n 1.036 0.0160 0.907 0.0200 -PCE N H3 SINGLE n 1.036 0.0160 0.907 0.0200 -PCE CA HA SINGLE n 1.089 0.0100 0.982 0.0200 -PCE CB HB2 SINGLE n 1.089 0.0100 0.981 0.0140 -PCE CB HB3 SINGLE n 1.089 0.0100 0.981 0.0140 -PCE CG HG SINGLE n 1.089 0.0100 0.983 0.0100 -PCE CD1 HD12 SINGLE n 1.089 0.0100 0.978 0.0143 -PCE CD1 HD13 SINGLE n 1.089 0.0100 0.978 0.0143 -PCE CD2 HD23 SINGLE n 1.089 0.0100 0.978 0.0143 -PCE CD2 HD22 SINGLE n 1.089 0.0100 0.978 0.0143 -PCE CE1 HE12 SINGLE n 1.089 0.0100 0.982 0.0142 -PCE CE1 HE13 SINGLE n 1.089 0.0100 0.982 0.0142 -PCE CE2 HE23 SINGLE n 1.089 0.0100 0.982 0.0142 -PCE CE2 HE22 SINGLE n 1.089 0.0100 0.982 0.0142 -PCE CZ HZ2 SINGLE n 1.089 0.0100 0.981 0.0138 -PCE CZ HZ3 SINGLE n 1.089 0.0100 0.981 0.0138 -PCE CH HH SINGLE n 1.089 0.0100 0.992 0.0184 -PCE OH HO SINGLE n 0.970 0.0120 0.848 0.0200 -PCE CM HM1 SINGLE n 1.089 0.0100 0.983 0.0100 -PCE CM HM2 SINGLE n 1.089 0.0100 0.983 0.0100 -PCE CA2 HA2 SINGLE n 1.089 0.0100 0.986 0.0200 -PCE CB2 HB21 SINGLE n 1.089 0.0100 0.986 0.0178 -PCE CB2 HB22 SINGLE n 1.089 0.0100 0.986 0.0178 -PCE CD3 HD31 SINGLE n 1.048 0.0100 0.950 0.0200 +PCE N CA SINGLE n 1.473 0.0145 1.473 0.0145 +PCE CA CB SINGLE n 1.529 0.0196 1.529 0.0196 +PCE CA CH SINGLE n 1.537 0.0100 1.537 0.0100 +PCE CB CG SINGLE n 1.530 0.0100 1.530 0.0100 +PCE CG CD1 SINGLE n 1.530 0.0100 1.530 0.0100 +PCE CG CD2 SINGLE n 1.530 0.0100 1.530 0.0100 +PCE CD1 CE1 SINGLE n 1.525 0.0173 1.525 0.0173 +PCE CD2 CE2 SINGLE n 1.525 0.0173 1.525 0.0173 +PCE CE1 CZ SINGLE n 1.515 0.0150 1.515 0.0150 +PCE CE2 CZ SINGLE n 1.515 0.0150 1.515 0.0150 +PCE CH OH SINGLE n 1.429 0.0111 1.429 0.0111 +PCE CH CM SINGLE n 1.525 0.0142 1.525 0.0142 +PCE CM CA2 SINGLE n 1.531 0.0139 1.531 0.0139 +PCE CA2 CB2 SINGLE n 1.539 0.0100 1.539 0.0100 +PCE CA2 C SINGLE n 1.533 0.0111 1.533 0.0111 +PCE CB2 CG2 SINGLE n 1.466 0.0100 1.466 0.0100 +PCE CG2 CD3 TRIPLE n 1.178 0.0132 1.178 0.0132 +PCE C O DOUBLE n 1.251 0.0183 1.251 0.0183 +PCE C OXT SINGLE n 1.251 0.0183 1.251 0.0183 +PCE N H SINGLE n 1.018 0.0520 0.886 0.0200 +PCE N H2 SINGLE n 1.018 0.0520 0.886 0.0200 +PCE CA HA SINGLE n 1.092 0.0100 0.986 0.0200 +PCE CB HB2 SINGLE n 1.092 0.0100 0.974 0.0200 +PCE CB HB3 SINGLE n 1.092 0.0100 0.974 0.0200 +PCE CG HG SINGLE n 1.092 0.0100 0.981 0.0200 +PCE CD1 HD12 SINGLE n 1.092 0.0100 0.979 0.0138 +PCE CD1 HD13 SINGLE n 1.092 0.0100 0.979 0.0138 +PCE CD2 HD23 SINGLE n 1.092 0.0100 0.979 0.0138 +PCE CD2 HD22 SINGLE n 1.092 0.0100 0.979 0.0138 +PCE CE1 HE12 SINGLE n 1.092 0.0100 0.983 0.0126 +PCE CE1 HE13 SINGLE n 1.092 0.0100 0.983 0.0126 +PCE CE2 HE23 SINGLE n 1.092 0.0100 0.983 0.0126 +PCE CE2 HE22 SINGLE n 1.092 0.0100 0.983 0.0126 +PCE CZ HZ2 SINGLE n 1.092 0.0100 0.982 0.0143 +PCE CZ HZ3 SINGLE n 1.092 0.0100 0.982 0.0143 +PCE CH HH SINGLE n 1.092 0.0100 0.991 0.0117 +PCE OH HO SINGLE n 0.972 0.0180 0.864 0.0200 +PCE CM HM1 SINGLE n 1.092 0.0100 0.985 0.0129 +PCE CM HM2 SINGLE n 1.092 0.0100 0.985 0.0129 +PCE CA2 HA2 SINGLE n 1.092 0.0100 0.990 0.0200 +PCE CB2 HB21 SINGLE n 1.092 0.0100 0.984 0.0200 +PCE CB2 HB22 SINGLE n 1.092 0.0100 0.984 0.0200 +PCE CD3 HD31 SINGLE n 1.044 0.0220 0.953 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -126,90 +173,88 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PCE CA N H 109.950 1.71 -PCE CA N H2 109.950 1.71 -PCE CA N H3 109.950 1.71 -PCE H N H2 109.028 2.41 -PCE H N H3 109.028 2.41 -PCE H2 N H3 109.028 2.41 -PCE N CA CB 109.471 3.00 -PCE N CA CH 112.810 3.00 -PCE N CA HA 108.026 2.07 -PCE CB CA CH 113.128 1.50 -PCE CB CA HA 107.680 1.50 -PCE CH CA HA 107.235 1.50 -PCE CA CB CG 113.198 2.74 -PCE CA CB HB2 108.394 1.50 -PCE CA CB HB3 108.394 1.50 -PCE CG CB HB2 108.361 1.50 -PCE CG CB HB3 108.361 1.50 -PCE HB2 CB HB3 107.474 1.50 -PCE CB CG CD1 111.907 1.50 -PCE CB CG CD2 111.907 1.50 -PCE CB CG HG 107.292 1.50 -PCE CD1 CG CD2 109.635 1.50 -PCE CD1 CG HG 107.897 1.50 -PCE CD2 CG HG 107.897 1.50 -PCE CG CD1 CE1 112.229 1.50 -PCE CG CD1 HD12 109.293 1.50 -PCE CG CD1 HD13 109.293 1.50 -PCE CE1 CD1 HD12 109.267 1.50 -PCE CE1 CD1 HD13 109.267 1.50 -PCE HD12 CD1 HD13 107.919 1.50 -PCE CG CD2 CE2 112.229 1.50 -PCE CG CD2 HD23 109.293 1.50 -PCE CG CD2 HD22 109.293 1.50 -PCE CE2 CD2 HD23 109.267 1.50 -PCE CE2 CD2 HD22 109.267 1.50 -PCE HD23 CD2 HD22 107.919 1.50 -PCE CD1 CE1 CZ 111.360 1.50 -PCE CD1 CE1 HE12 109.388 1.50 -PCE CD1 CE1 HE13 109.388 1.50 -PCE CZ CE1 HE12 109.386 1.50 -PCE CZ CE1 HE13 109.386 1.50 -PCE HE12 CE1 HE13 108.036 1.50 -PCE CD2 CE2 CZ 111.360 1.50 -PCE CD2 CE2 HE23 109.388 1.50 -PCE CD2 CE2 HE22 109.388 1.50 -PCE CZ CE2 HE23 109.386 1.50 -PCE CZ CE2 HE22 109.386 1.50 -PCE HE23 CE2 HE22 108.036 1.50 -PCE CE1 CZ CE2 111.038 1.50 -PCE CE1 CZ HZ2 109.386 1.50 -PCE CE1 CZ HZ3 109.386 1.50 -PCE CE2 CZ HZ2 109.386 1.50 -PCE CE2 CZ HZ3 109.386 1.50 -PCE HZ2 CZ HZ3 108.036 1.50 -PCE CA CH OH 109.668 2.07 -PCE CA CH CM 115.501 2.07 -PCE CA CH HH 108.159 1.50 -PCE OH CH CM 109.024 2.32 -PCE OH CH HH 108.700 1.50 -PCE CM CH HH 108.603 1.50 -PCE CH OH HO 108.640 2.32 -PCE CH CM CA2 117.566 3.00 -PCE CH CM HM1 108.468 1.50 -PCE CH CM HM2 108.468 1.50 -PCE CA2 CM HM1 108.447 1.50 -PCE CA2 CM HM2 108.447 1.50 -PCE HM1 CM HM2 106.914 1.50 -PCE CM CA2 CB2 111.102 1.80 -PCE CM CA2 C 110.778 2.06 -PCE CM CA2 HA2 107.780 1.50 -PCE CB2 CA2 C 111.425 1.50 -PCE CB2 CA2 HA2 108.078 1.50 -PCE C CA2 HA2 107.706 1.93 -PCE CA2 CB2 CG2 110.326 2.62 -PCE CA2 CB2 HB21 109.297 1.50 -PCE CA2 CB2 HB22 109.297 1.50 -PCE CG2 CB2 HB21 109.115 1.50 -PCE CG2 CB2 HB22 109.115 1.50 -PCE HB21 CB2 HB22 107.947 1.50 -PCE CB2 CG2 CD3 177.449 1.50 -PCE CG2 CD3 HD31 179.884 1.50 -PCE CA2 C O 118.051 1.50 -PCE CA2 C OXT 118.051 1.50 -PCE O C OXT 123.899 1.50 +PCE CA N H 110.021 3.00 +PCE CA N H2 110.021 3.00 +PCE H N H2 108.140 3.00 +PCE N CA CB 110.727 3.00 +PCE N CA CH 111.845 3.00 +PCE N CA HA 107.384 3.00 +PCE CB CA CH 110.837 3.00 +PCE CB CA HA 107.917 3.00 +PCE CH CA HA 107.561 1.50 +PCE CA CB CG 113.226 3.00 +PCE CA CB HB2 107.910 1.50 +PCE CA CB HB3 107.910 1.50 +PCE CG CB HB2 108.821 1.50 +PCE CG CB HB3 108.821 1.50 +PCE HB2 CB HB3 107.697 1.50 +PCE CB CG CD1 111.695 1.50 +PCE CB CG CD2 111.695 1.50 +PCE CB CG HG 107.519 1.50 +PCE CD1 CG CD2 109.852 1.50 +PCE CD1 CG HG 107.682 1.50 +PCE CD2 CG HG 107.682 1.50 +PCE CG CD1 CE1 112.416 1.81 +PCE CG CD1 HD12 109.150 1.50 +PCE CG CD1 HD13 109.150 1.50 +PCE CE1 CD1 HD12 109.268 1.50 +PCE CE1 CD1 HD13 109.268 1.50 +PCE HD12 CD1 HD13 107.916 1.50 +PCE CG CD2 CE2 112.416 1.81 +PCE CG CD2 HD23 109.150 1.50 +PCE CG CD2 HD22 109.150 1.50 +PCE CE2 CD2 HD23 109.268 1.50 +PCE CE2 CD2 HD22 109.268 1.50 +PCE HD23 CD2 HD22 107.916 1.50 +PCE CD1 CE1 CZ 111.387 2.17 +PCE CD1 CE1 HE12 109.341 1.50 +PCE CD1 CE1 HE13 109.341 1.50 +PCE CZ CE1 HE12 109.360 1.50 +PCE CZ CE1 HE13 109.360 1.50 +PCE HE12 CE1 HE13 108.037 1.50 +PCE CD2 CE2 CZ 111.387 2.17 +PCE CD2 CE2 HE23 109.341 1.50 +PCE CD2 CE2 HE22 109.341 1.50 +PCE CZ CE2 HE23 109.360 1.50 +PCE CZ CE2 HE22 109.360 1.50 +PCE HE23 CE2 HE22 108.037 1.50 +PCE CE1 CZ CE2 111.147 2.99 +PCE CE1 CZ HZ2 109.360 1.50 +PCE CE1 CZ HZ3 109.360 1.50 +PCE CE2 CZ HZ2 109.360 1.50 +PCE CE2 CZ HZ3 109.360 1.50 +PCE HZ2 CZ HZ3 108.037 1.50 +PCE CA CH OH 109.134 3.00 +PCE CA CH CM 113.806 3.00 +PCE CA CH HH 108.357 1.68 +PCE OH CH CM 109.120 3.00 +PCE OH CH HH 108.558 1.50 +PCE CM CH HH 108.640 2.13 +PCE CH OH HO 108.888 3.00 +PCE CH CM CA2 116.957 3.00 +PCE CH CM HM1 108.489 1.50 +PCE CH CM HM2 108.489 1.50 +PCE CA2 CM HM1 108.439 1.50 +PCE CA2 CM HM2 108.439 1.50 +PCE HM1 CM HM2 107.054 1.50 +PCE CM CA2 CB2 110.944 2.88 +PCE CM CA2 C 110.937 3.00 +PCE CM CA2 HA2 107.702 3.00 +PCE CB2 CA2 C 111.864 2.07 +PCE CB2 CA2 HA2 107.263 1.66 +PCE C CA2 HA2 107.442 3.00 +PCE CA2 CB2 CG2 111.981 1.50 +PCE CA2 CB2 HB21 109.294 1.50 +PCE CA2 CB2 HB22 109.294 1.50 +PCE CG2 CB2 HB21 109.158 1.50 +PCE CG2 CB2 HB22 109.158 1.50 +PCE HB21 CB2 HB22 107.921 1.50 +PCE CB2 CG2 CD3 180.000 3.00 +PCE CG2 CD3 HD31 180.000 3.00 +PCE CA2 C O 118.269 2.27 +PCE CA2 C OXT 118.269 2.27 +PCE O C OXT 123.463 2.39 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -220,23 +265,22 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PCE sp3_sp3_46 CB CA N H 180.000 10.0 3 -PCE sp3_sp3_103 CB2 CA2 CM CH 180.000 10.0 3 -PCE sp3_sp3_112 CM CA2 CB2 CG2 180.000 10.0 3 -PCE sp2_sp3_1 O C CA2 CM 0.000 10.0 6 -PCE sp3_sp3_121 CD3 CG2 CB2 CA2 180.000 10.0 3 -PCE other_tor_1 HD31 CD3 CG2 CB2 180.000 10.0 1 -PCE sp3_sp3_55 N CA CB CG 180.000 10.0 3 -PCE sp3_sp3_64 N CA CH OH 180.000 10.0 3 -PCE sp3_sp3_74 CA CB CG CD1 -60.000 10.0 3 -PCE sp3_sp3_3 CE1 CD1 CG CB -60.000 10.0 3 -PCE sp3_sp3_83 CE2 CD2 CG CB -60.000 10.0 3 -PCE sp3_sp3_10 CG CD1 CE1 CZ -60.000 10.0 3 -PCE sp3_sp3_37 CG CD2 CE2 CZ 60.000 10.0 3 -PCE sp3_sp3_19 CD1 CE1 CZ CE2 60.000 10.0 3 -PCE sp3_sp3_28 CD2 CE2 CZ CE1 -60.000 10.0 3 -PCE sp3_sp3_91 CA CH OH HO 180.000 10.0 3 -PCE sp3_sp3_94 CA CH CM CA2 180.000 10.0 3 +PCE sp3_sp3_1 CB CA N H 180.000 10.0 3 +PCE sp3_sp3_2 CB2 CA2 CM CH 180.000 10.0 3 +PCE sp3_sp3_3 CM CA2 CB2 CG2 180.000 10.0 3 +PCE sp2_sp3_1 O C CA2 CM 0.000 20.0 6 +PCE sp3_sp3_4 N CA CB CG 180.000 10.0 3 +PCE sp3_sp3_5 N CA CH OH 180.000 10.0 3 +PCE sp3_sp3_6 CA CB CG CD1 -60.000 10.0 3 +PCE sp3_sp3_7 CE1 CD1 CG CB -60.000 10.0 3 +PCE sp3_sp3_8 CE2 CD2 CG CB -60.000 10.0 3 +PCE sp3_sp3_9 CG CD1 CE1 CZ -60.000 10.0 3 +PCE sp3_sp3_10 CG CD2 CE2 CZ 60.000 10.0 3 +PCE sp3_sp3_11 CD1 CE1 CZ CE2 60.000 10.0 3 +PCE sp3_sp3_12 CD2 CE2 CZ CE1 -60.000 10.0 3 +PCE sp3_sp3_13 CA CH OH HO 180.000 10.0 3 +PCE sp3_sp3_14 CA CH CM CA2 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -245,38 +289,53 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -PCE chir_1 CA N CH CB positive -PCE chir_2 CG CB CD1 CD2 both -PCE chir_3 CH OH CA CM negative -PCE chir_4 CA2 C CM CB2 negative +PCE chir_1 CA N CH CB positive +PCE chir_2 CH OH CA CM negative +PCE chir_3 CA2 C CM CB2 positive +PCE chir_4 CG CB CD1 CD2 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PCE plan-1 C 0.020 -PCE plan-1 CA2 0.020 -PCE plan-1 O 0.020 -PCE plan-1 OXT 0.020 +PCE plan-1 C 0.020 +PCE plan-1 CA2 0.020 +PCE plan-1 O 0.020 +PCE plan-1 OXT 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PCE ring-1 CG NO +PCE ring-1 CD1 NO +PCE ring-1 CD2 NO +PCE ring-1 CE1 NO +PCE ring-1 CE2 NO +PCE ring-1 CZ NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -PCE SMILES ACDLabs 10.04 O=C(O)C(CC#C)CC(O)C(N)CC1CCCCC1 -PCE SMILES_CANONICAL CACTVS 3.341 N[C@@H](CC1CCCCC1)[C@H](O)C[C@@H](CC#C)C(O)=O -PCE SMILES CACTVS 3.341 N[CH](CC1CCCCC1)[CH](O)C[CH](CC#C)C(O)=O -PCE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C#CCC(C[C@H]([C@H](CC1CCCCC1)N)O)C(=O)O -PCE SMILES "OpenEye OEToolkits" 1.5.0 C#CCC(CC(C(CC1CCCCC1)N)O)C(=O)O -PCE InChI InChI 1.03 InChI=1S/C15H25NO3/c1-2-6-12(15(18)19)10-14(17)13(16)9-11-7-4-3-5-8-11/h1,11-14,17H,3-10,16H2,(H,18,19)/t12-,13+,14-/m1/s1 -PCE InChIKey InChI 1.03 LBVTXTJVEPPIKK-HZSPNIEDSA-N +PCE SMILES ACDLabs 10.04 "O=C(O)C(CC#C)CC(O)C(N)CC1CCCCC1" +PCE SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CC1CCCCC1)[C@H](O)C[C@@H](CC#C)C(O)=O" +PCE SMILES CACTVS 3.341 "N[CH](CC1CCCCC1)[CH](O)C[CH](CC#C)C(O)=O" +PCE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C#CCC(C[C@H]([C@H](CC1CCCCC1)N)O)C(=O)O" +PCE SMILES "OpenEye OEToolkits" 1.5.0 "C#CCC(CC(C(CC1CCCCC1)N)O)C(=O)O" +PCE InChI InChI 1.03 "InChI=1S/C15H25NO3/c1-2-6-12(15(18)19)10-14(17)13(16)9-11-7-4-3-5-8-11/h1,11-14,17H,3-10,16H2,(H,18,19)/t12-,13+,14-/m1/s1" +PCE InChIKey InChI 1.03 LBVTXTJVEPPIKK-HZSPNIEDSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -PCE acedrg 243 "dictionary generator" -PCE acedrg_database 11 "data source" -PCE rdkit 2017.03.2 "Chemoinformatics tool" -PCE refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PCE acedrg 326 "dictionary generator" +PCE acedrg_database 12 "data source" +PCE rdkit 2023.03.3 "Chemoinformatics tool" +PCE servalcat 0.4.120 'optimization tool' diff --git a/p/PDU.cif b/p/PDU.cif index d6366feb1..262cd1e2d 100644 --- a/p/PDU.cif +++ b/p/PDU.cif @@ -13,96 +13,138 @@ data_comp_PDU loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PDU P P P 0 1.161 11.571 2.972 -PDU OP2 O OP -1 2.167 12.691 2.788 -PDU OP1 O O 0 0.518 11.136 1.668 -PDU "O5'" O O2 0 2.009 10.299 3.490 -PDU "C5'" C CH2 0 1.306 9.066 3.788 -PDU "C4'" C CH1 0 2.303 8.007 4.190 -PDU "O4'" O O2 0 1.598 6.847 4.688 -PDU "C3'" C CH1 0 3.211 7.518 3.062 -PDU "O3'" O OH1 0 4.540 7.293 3.526 -PDU "C2'" C CH2 0 2.559 6.211 2.631 -PDU "C1'" C CH1 0 1.938 5.696 3.923 -PDU N1 N NR6 0 0.696 4.886 3.732 -PDU C2 C CR6 0 0.716 3.529 4.048 -PDU O2 O O 0 1.705 2.950 4.484 -PDU N3 N NR6 0 -0.467 2.855 3.840 -PDU C4 C CR6 0 -1.645 3.383 3.358 -PDU O4 O O 0 -2.632 2.646 3.225 -PDU C5 C CR6 0 -1.619 4.786 3.042 -PDU C5A C CSP 0 -2.791 5.445 2.531 -PDU C5B C CSP 0 -3.734 5.996 2.054 -PDU C5M C CH3 0 -4.890 6.668 1.464 -PDU C6 C CR16 0 -0.444 5.499 3.239 -PDU OP3 O OP -1 0.146 11.863 4.061 -PDU "H5'" H H 0 0.804 8.765 2.992 -PDU "H5''" H H 0 0.664 9.216 4.526 -PDU "H4'" H H 0 2.862 8.372 4.918 -PDU "H3'" H H 0 3.214 8.165 2.315 -PDU H2 H H 0 4.530 6.788 4.208 -PDU "H2''" H H 0 3.226 5.580 2.284 -PDU "H2'" H H 0 1.878 6.365 1.942 -PDU "H1'" H H 0 2.616 5.170 4.423 -PDU H3 H H 0 -0.459 1.988 4.043 -PDU H71 H H 0 -4.594 7.379 0.873 -PDU H72 H H 0 -5.444 7.049 2.164 -PDU H73 H H 0 -5.418 6.033 0.954 -PDU H6 H H 0 -0.409 6.412 3.037 +PDU P P1 P P 0 1.554 11.694 2.775 +PDU OP2 O1 O OP -1 2.644 12.750 2.861 +PDU OP1 O2 O O 0 1.291 11.252 1.342 +PDU "O5'" O3 O O2 0 2.140 10.400 3.559 +PDU "C5'" C1 C CH2 0 1.376 9.181 3.694 +PDU "C4'" C2 C CH1 0 2.271 8.071 4.199 +PDU "O4'" O4 O O2 0 1.450 6.966 4.646 +PDU "C3'" C3 C CH1 0 3.284 7.490 3.193 +PDU "O3'" O5 O OH1 0 4.568 7.299 3.789 +PDU "C2'" C4 C CH2 0 2.688 6.138 2.815 +PDU "C1'" C5 C CH1 0 1.867 5.744 4.047 +PDU N1 N1 N NH0 0 0.661 4.910 3.740 +PDU C2 C6 C CR6 0 0.765 3.536 3.897 +PDU O2 O6 O O 0 1.782 2.978 4.279 +PDU N3 N2 N NH1 0 -0.371 2.825 3.595 +PDU C4 C7 C CR6 0 -1.576 3.330 3.155 +PDU O4 O7 O O 0 -2.510 2.562 2.924 +PDU C5 C8 C CR6 0 -1.626 4.716 3.008 +PDU C5A C9 C CSP 0 -2.852 5.305 2.553 +PDU C5B C10 C CSP 0 -3.871 5.797 2.177 +PDU C5M C11 C CH3 0 -5.118 6.402 1.718 +PDU C6 C12 C CR16 0 -0.501 5.480 3.301 +PDU OP3 O8 O OP -1 0.284 12.111 3.504 +PDU "H5'" H5' H H 0 0.986 8.928 2.818 +PDU "H5''" H5'' H H 0 0.634 9.322 4.335 +PDU "H4'" H4' H H 0 2.769 8.422 4.980 +PDU "H3'" H3' H H 0 3.365 8.071 2.393 +PDU H2 H2 H H 0 4.960 8.038 3.875 +PDU "H2''" H2'' H H 0 3.385 5.486 2.639 +PDU "H2'" H2' H H 0 2.124 6.214 2.030 +PDU "H1'" H1' H H 0 2.452 5.263 4.693 +PDU H3 H3 H H 0 -0.312 1.952 3.697 +PDU H71 H71 H H 0 -5.877 5.937 2.106 +PDU H72 H72 H H 0 -5.178 6.348 0.750 +PDU H73 H73 H H 0 -5.154 7.335 1.984 +PDU H6 H6 H H 0 -0.539 6.422 3.198 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PDU P P(OC)(O)3 +PDU OP2 O(PO3) +PDU OP1 O(PO3) +PDU "O5'" O(CC[5]HH)(PO3) +PDU "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +PDU "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>} +PDU "O4'" O[5](C[5]N[6a]C[5]H)(C[5]C[5]CH){1|O<2>,2|C<3>,3|H<1>} +PDU "C3'" C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +PDU "O3'" O(C[5]C[5]2H)(H) +PDU "C2'" C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(H)2{1|C<4>,1|H<1>,2|C<3>} +PDU "C1'" C[5](N[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>} +PDU N1 N[6a](C[5]C[5]O[5]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<2>,1|C<3>,2|C<4>,3|H<1>} +PDU C2 C[6a](N[6a]C[6a]C[5])(N[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>} +PDU O2 O(C[6a]N[6a]2) +PDU N3 N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<2>,1|C<3>,1|C<4>} +PDU C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +PDU O4 O(C[6a]C[6a]N[6a]) +PDU C5 C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CC){1|C<3>,1|C<4>,1|H<1>} +PDU C5A C(C[6a]C[6a]2)(CC) +PDU C5B C(CC[6a])(CH3) +PDU C5M C(CC)(H)3 +PDU C6 C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|O<1>} +PDU OP3 O(PO3) +PDU "H5'" H(CC[5]HO) +PDU "H5''" H(CC[5]HO) +PDU "H4'" H(C[5]C[5]O[5]C) +PDU "H3'" H(C[5]C[5]2O) +PDU H2 H(OC[5]) +PDU "H2''" H(C[5]C[5]2H) +PDU "H2'" H(C[5]C[5]2H) +PDU "H1'" H(C[5]N[6a]C[5]O[5]) +PDU H3 H(N[6a]C[6a]2) +PDU H71 H(CCHH) +PDU H72 H(CCHH) +PDU H73 H(CCHH) +PDU H6 H(C[6a]C[6a]N[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PDU C5B C5M SINGLE n 1.461 0.0100 1.461 0.0100 -PDU P OP1 DOUBLE n 1.517 0.0192 1.517 0.0192 -PDU C5A C5B TRIPLE n 1.192 0.0100 1.192 0.0100 -PDU C5 C5A SINGLE n 1.438 0.0113 1.438 0.0113 -PDU "C3'" "C2'" SINGLE n 1.522 0.0100 1.522 0.0100 -PDU "C2'" "C1'" SINGLE n 1.523 0.0130 1.523 0.0130 -PDU "C3'" "O3'" SINGLE n 1.424 0.0100 1.424 0.0100 -PDU "C4'" "C3'" SINGLE n 1.526 0.0115 1.526 0.0115 -PDU C5 C6 DOUBLE y 1.385 0.0118 1.385 0.0118 -PDU C4 C5 SINGLE y 1.439 0.0100 1.439 0.0100 -PDU P "O5'" SINGLE n 1.614 0.0178 1.614 0.0178 -PDU P OP2 SINGLE n 1.517 0.0192 1.517 0.0192 -PDU "O5'" "C5'" SINGLE n 1.450 0.0166 1.450 0.0166 -PDU C4 O4 DOUBLE n 1.239 0.0100 1.239 0.0100 -PDU N1 C6 SINGLE y 1.378 0.0100 1.378 0.0100 -PDU N3 C4 SINGLE y 1.376 0.0151 1.376 0.0151 -PDU "C5'" "C4'" SINGLE n 1.509 0.0100 1.509 0.0100 -PDU "C1'" N1 SINGLE n 1.476 0.0163 1.476 0.0163 +PDU C5B C5M SINGLE n 1.460 0.0100 1.460 0.0100 +PDU P OP1 DOUBLE n 1.521 0.0200 1.521 0.0200 +PDU C5A C5B TRIPLE n 1.193 0.0100 1.193 0.0100 +PDU C5 C5A SINGLE n 1.434 0.0100 1.434 0.0100 +PDU "C3'" "C2'" SINGLE n 1.523 0.0101 1.523 0.0101 +PDU "C2'" "C1'" SINGLE n 1.532 0.0100 1.532 0.0100 +PDU "C3'" "O3'" SINGLE n 1.425 0.0128 1.425 0.0128 +PDU "C4'" "C3'" SINGLE n 1.530 0.0119 1.530 0.0119 +PDU C5 C6 DOUBLE y 1.392 0.0151 1.392 0.0151 +PDU C4 C5 SINGLE y 1.400 0.0148 1.400 0.0148 +PDU P "O5'" SINGLE n 1.621 0.0100 1.621 0.0100 +PDU P OP2 SINGLE n 1.521 0.0200 1.521 0.0200 +PDU "O5'" "C5'" SINGLE n 1.444 0.0118 1.444 0.0118 +PDU C4 O4 DOUBLE n 1.231 0.0101 1.231 0.0101 +PDU N1 C6 SINGLE y 1.360 0.0100 1.360 0.0100 +PDU N3 C4 SINGLE y 1.381 0.0100 1.381 0.0100 +PDU "C5'" "C4'" SINGLE n 1.507 0.0100 1.507 0.0100 +PDU "C1'" N1 SINGLE n 1.478 0.0148 1.478 0.0148 PDU N1 C2 SINGLE y 1.381 0.0100 1.381 0.0100 PDU "C4'" "O4'" SINGLE n 1.445 0.0100 1.445 0.0100 -PDU C2 N3 SINGLE y 1.373 0.0100 1.373 0.0100 +PDU C2 N3 SINGLE y 1.374 0.0100 1.374 0.0100 PDU "O4'" "C1'" SINGLE n 1.422 0.0100 1.422 0.0100 -PDU C2 O2 DOUBLE n 1.224 0.0111 1.224 0.0111 -PDU P OP3 SINGLE n 1.517 0.0192 1.517 0.0192 -PDU "C5'" "H5'" SINGLE n 1.089 0.0100 0.989 0.0200 -PDU "C5'" "H5''" SINGLE n 1.089 0.0100 0.989 0.0200 -PDU "C4'" "H4'" SINGLE n 1.089 0.0100 0.987 0.0170 -PDU "C3'" "H3'" SINGLE n 1.089 0.0100 0.988 0.0189 -PDU "O3'" H2 SINGLE n 0.970 0.0120 0.849 0.0200 -PDU "C2'" "H2''" SINGLE n 1.089 0.0100 0.982 0.0200 -PDU "C2'" "H2'" SINGLE n 1.089 0.0100 0.982 0.0200 -PDU "C1'" "H1'" SINGLE n 1.089 0.0100 0.996 0.0200 -PDU N3 H3 SINGLE n 1.016 0.0100 0.889 0.0200 -PDU C5M H71 SINGLE n 1.089 0.0100 0.971 0.0200 -PDU C5M H72 SINGLE n 1.089 0.0100 0.971 0.0200 -PDU C5M H73 SINGLE n 1.089 0.0100 0.971 0.0200 -PDU C6 H6 SINGLE n 1.082 0.0130 0.935 0.0116 +PDU C2 O2 DOUBLE n 1.221 0.0100 1.221 0.0100 +PDU P OP3 SINGLE n 1.521 0.0200 1.521 0.0200 +PDU "C5'" "H5'" SINGLE n 1.092 0.0100 0.991 0.0200 +PDU "C5'" "H5''" SINGLE n 1.092 0.0100 0.991 0.0200 +PDU "C4'" "H4'" SINGLE n 1.092 0.0100 0.990 0.0200 +PDU "C3'" "H3'" SINGLE n 1.092 0.0100 0.991 0.0181 +PDU "O3'" H2 SINGLE n 0.972 0.0180 0.839 0.0200 +PDU "C2'" "H2''" SINGLE n 1.092 0.0100 0.970 0.0100 +PDU "C2'" "H2'" SINGLE n 1.092 0.0100 0.970 0.0100 +PDU "C1'" "H1'" SINGLE n 1.092 0.0100 0.996 0.0200 +PDU N3 H3 SINGLE n 1.013 0.0120 0.881 0.0200 +PDU C5M H71 SINGLE n 1.092 0.0100 0.971 0.0200 +PDU C5M H72 SINGLE n 1.092 0.0100 0.971 0.0200 +PDU C5M H73 SINGLE n 1.092 0.0100 0.971 0.0200 +PDU C6 H6 SINGLE n 1.085 0.0150 0.949 0.0200 loop_ _chem_comp_angle.comp_id @@ -111,71 +153,71 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PDU OP1 P "O5'" 105.808 2.07 -PDU OP1 P OP2 112.864 1.69 -PDU OP1 P OP3 112.864 1.69 -PDU "O5'" P OP2 105.808 2.07 -PDU "O5'" P OP3 105.808 2.07 -PDU OP2 P OP3 112.864 1.69 -PDU P "O5'" "C5'" 118.783 1.50 -PDU "O5'" "C5'" "C4'" 109.342 1.50 -PDU "O5'" "C5'" "H5'" 109.845 1.50 -PDU "O5'" "C5'" "H5''" 109.845 1.50 -PDU "C4'" "C5'" "H5'" 109.624 1.50 -PDU "C4'" "C5'" "H5''" 109.624 1.50 -PDU "H5'" "C5'" "H5''" 108.472 1.50 -PDU "C3'" "C4'" "C5'" 114.866 1.63 -PDU "C3'" "C4'" "O4'" 105.770 1.50 -PDU "C3'" "C4'" "H4'" 109.069 1.50 -PDU "C5'" "C4'" "O4'" 109.615 1.50 -PDU "C5'" "C4'" "H4'" 108.268 1.50 -PDU "O4'" "C4'" "H4'" 108.698 1.50 -PDU "C4'" "O4'" "C1'" 109.692 1.50 -PDU "C2'" "C3'" "O3'" 110.636 2.59 -PDU "C2'" "C3'" "C4'" 102.800 1.50 -PDU "C2'" "C3'" "H3'" 110.862 1.50 -PDU "O3'" "C3'" "C4'" 110.527 2.37 -PDU "O3'" "C3'" "H3'" 110.713 1.50 -PDU "C4'" "C3'" "H3'" 110.775 1.50 -PDU "C3'" "O3'" H2 109.026 2.38 -PDU "C3'" "C2'" "C1'" 102.834 1.50 -PDU "C3'" "C2'" "H2''" 111.310 1.50 -PDU "C3'" "C2'" "H2'" 111.310 1.50 -PDU "C1'" "C2'" "H2''" 111.187 1.50 -PDU "C1'" "C2'" "H2'" 111.187 1.50 -PDU "H2''" "C2'" "H2'" 108.952 1.50 -PDU "C2'" "C1'" N1 114.268 1.50 -PDU "C2'" "C1'" "O4'" 106.308 1.50 -PDU "C2'" "C1'" "H1'" 109.741 1.50 -PDU N1 "C1'" "O4'" 107.584 1.50 -PDU N1 "C1'" "H1'" 109.342 1.50 -PDU "O4'" "C1'" "H1'" 109.550 1.50 -PDU C6 N1 "C1'" 120.542 1.50 -PDU C6 N1 C2 121.143 1.50 -PDU "C1'" N1 C2 118.315 1.50 -PDU N1 C2 N3 114.685 1.50 -PDU N1 C2 O2 122.923 1.50 -PDU N3 C2 O2 122.392 1.50 -PDU C4 N3 C2 127.005 1.50 -PDU C4 N3 H3 117.361 1.81 -PDU C2 N3 H3 115.634 1.79 -PDU C5 C4 O4 123.755 1.50 -PDU C5 C4 N3 117.790 2.25 -PDU O4 C4 N3 118.455 1.50 -PDU C5A C5 C6 120.070 1.50 -PDU C5A C5 C4 120.070 1.50 -PDU C6 C5 C4 119.860 1.50 -PDU C5B C5A C5 177.148 2.11 +PDU OP1 P "O5'" 105.989 3.00 +PDU OP1 P OP2 112.951 3.00 +PDU OP1 P OP3 112.951 3.00 +PDU "O5'" P OP2 105.989 3.00 +PDU "O5'" P OP3 105.989 3.00 +PDU OP2 P OP3 112.951 3.00 +PDU P "O5'" "C5'" 120.200 3.00 +PDU "O5'" "C5'" "C4'" 109.454 1.61 +PDU "O5'" "C5'" "H5'" 109.882 1.50 +PDU "O5'" "C5'" "H5''" 109.882 1.50 +PDU "C4'" "C5'" "H5'" 109.589 1.50 +PDU "C4'" "C5'" "H5''" 109.589 1.50 +PDU "H5'" "C5'" "H5''" 108.471 1.50 +PDU "C3'" "C4'" "C5'" 113.954 2.40 +PDU "C3'" "C4'" "O4'" 105.546 1.50 +PDU "C3'" "C4'" "H4'" 109.033 1.50 +PDU "C5'" "C4'" "O4'" 110.351 1.93 +PDU "C5'" "C4'" "H4'" 108.351 1.59 +PDU "O4'" "C4'" "H4'" 108.778 1.50 +PDU "C4'" "O4'" "C1'" 109.881 1.50 +PDU "C2'" "C3'" "O3'" 110.452 3.00 +PDU "C2'" "C3'" "C4'" 102.581 1.50 +PDU "C2'" "C3'" "H3'" 110.938 1.50 +PDU "O3'" "C3'" "C4'" 110.611 3.00 +PDU "O3'" "C3'" "H3'" 110.786 1.88 +PDU "C4'" "C3'" "H3'" 110.734 1.65 +PDU "C3'" "O3'" H2 108.690 3.00 +PDU "C3'" "C2'" "C1'" 102.658 2.13 +PDU "C3'" "C2'" "H2''" 111.287 1.86 +PDU "C3'" "C2'" "H2'" 111.287 1.86 +PDU "C1'" "C2'" "H2''" 111.181 1.50 +PDU "C1'" "C2'" "H2'" 111.181 1.50 +PDU "H2''" "C2'" "H2'" 109.095 1.50 +PDU "C2'" "C1'" N1 114.169 1.50 +PDU "C2'" "C1'" "O4'" 106.263 1.50 +PDU "C2'" "C1'" "H1'" 109.883 1.50 +PDU N1 "C1'" "O4'" 107.769 1.50 +PDU N1 "C1'" "H1'" 109.124 1.71 +PDU "O4'" "C1'" "H1'" 109.467 1.50 +PDU C6 N1 "C1'" 120.787 1.69 +PDU C6 N1 C2 121.289 1.50 +PDU "C1'" N1 C2 117.925 1.50 +PDU N1 C2 N3 114.617 1.50 +PDU N1 C2 O2 123.015 1.50 +PDU N3 C2 O2 122.367 1.50 +PDU C4 N3 C2 127.135 1.50 +PDU C4 N3 H3 117.262 3.00 +PDU C2 N3 H3 115.603 3.00 +PDU C5 C4 O4 124.666 1.50 +PDU C5 C4 N3 116.040 1.50 +PDU O4 C4 N3 119.294 1.50 +PDU C5A C5 C6 122.105 1.50 +PDU C5A C5 C4 118.015 1.50 +PDU C6 C5 C4 119.880 1.78 +PDU C5B C5A C5 180.000 3.00 PDU C5M C5B C5A 180.000 3.00 -PDU C5B C5M H71 110.050 1.66 -PDU C5B C5M H72 110.050 1.66 -PDU C5B C5M H73 110.050 1.66 -PDU H71 C5M H72 109.163 2.69 -PDU H71 C5M H73 109.163 2.69 -PDU H72 C5M H73 109.163 2.69 -PDU C5 C6 N1 119.516 3.00 -PDU C5 C6 H6 121.165 1.50 -PDU N1 C6 H6 119.319 1.56 +PDU C5B C5M H71 110.131 2.00 +PDU C5B C5M H72 110.131 2.00 +PDU C5B C5M H73 110.131 2.00 +PDU H71 C5M H72 108.952 3.00 +PDU H71 C5M H73 108.952 3.00 +PDU H72 C5M H73 108.952 3.00 +PDU C5 C6 N1 121.039 1.50 +PDU C5 C6 H6 120.054 1.50 +PDU N1 C6 H6 118.907 1.83 loop_ _chem_comp_tor.comp_id @@ -187,31 +229,22 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PDU C2e-chi "O4'" "C1'" N1 C2 210.000 10.000 6 -PDU C2e-nyu0 "C4'" "O4'" "C1'" "C2'" 340.700 6.300 1 -PDU C2e-nyu1 "O4'" "C1'" "C2'" "C3'" 32.800 4.900 1 -PDU C2e-nyu2 "C1'" "C2'" "C3'" "C4'" 326.9 3.600 1 -PDU C2e-nyu3 "C2'" "C3'" "C4'" "O4'" 22.600 4.500 1 -PDU C2e-nyu4 "C3'" "C4'" "O4'" "C1'" 357.700 6.100 1 -PDU C3e-chi "O4'" "C1'" N1 C2 210.000 10.000 6 -PDU C3e-nyu0 "C4'" "O4'" "C1'" "C2'" 2.8 6.100 1 -PDU C3e-nyu1 "O4'" "C1'" "C2'" "C3'" 335.00 4.900 1 -PDU C3e-nyu2 "C1'" "C2'" "C3'" "C4'" 35.9 2.800 1 -PDU C3e-nyu3 "C2'" "C3'" "C4'" "O4'" 324.700 3.100 1 -PDU C3e-nyu4 "C3'" "C4'" "O4'" "C1'" 20.500 5.100 1 -PDU alpha "C5'" "O5'" P OP3 -60.000 10.00 3 -PDU beta P "O5'" "C5'" "C4'" 180.000 10.00 3 -PDU gamma "O5'" "C5'" "C4'" "C3'" 180.000 10.00 3 -PDU const_23 O2 C2 N1 C6 180.000 10.0 2 -PDU const_sp2_sp2_2 C5 C6 N1 "C1'" 180.000 5.0 2 -PDU const_19 O2 C2 N3 C4 180.000 10.0 2 -PDU const_15 O4 C4 N3 C2 180.000 10.0 2 -PDU const_12 O4 C4 C5 C5A 0.000 10.0 2 -PDU other_tor_2 C5B C5A C5 C6 90.000 10.0 1 -PDU const_sp2_sp2_7 C5A C5 C6 N1 180.000 5.0 2 -PDU other_tor_1 C5 C5A C5B C5M 180.000 10.0 1 -PDU sp3_sp3_31 C5A C5B C5M H71 180.000 10.0 3 -PDU sp3_sp3_34 "C2'" "C3'" "O3'" H2 180.000 10.0 3 +PDU sp3_sp3_1 "C5'" "O5'" P OP1 60.000 10.0 3 +PDU sp2_sp3_1 C6 N1 "C1'" "C2'" 150.000 20.0 6 +PDU const_0 O2 C2 N1 C6 180.000 0.0 1 +PDU const_1 C5 C6 N1 "C1'" 180.000 0.0 1 +PDU const_2 O2 C2 N3 C4 180.000 0.0 1 +PDU const_3 O4 C4 N3 C2 180.000 0.0 1 +PDU const_4 O4 C4 C5 C5A 0.000 0.0 1 +PDU const_5 C5A C5 C6 N1 180.000 0.0 1 +PDU sp3_sp3_2 "C4'" "C5'" "O5'" P 180.000 10.0 3 +PDU sp3_sp3_3 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +PDU sp3_sp3_4 "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 +PDU sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +PDU sp3_sp3_6 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +PDU sp3_sp3_7 "C2'" "C3'" "O3'" H2 180.000 10.0 3 +PDU sp3_sp3_8 "C1'" "C2'" "C3'" "O3'" 60.000 10.0 3 +PDU sp3_sp3_9 N1 "C1'" "C2'" "C3'" -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -221,10 +254,10 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -PDU chir_1 P "O5'" OP2 OP3 both -PDU chir_2 "C4'" "O4'" "C3'" "C5'" negative -PDU chir_3 "C3'" "O3'" "C4'" "C2'" positive -PDU chir_4 "C1'" "O4'" N1 "C2'" negative +PDU chir_1 "C4'" "O4'" "C3'" "C5'" negative +PDU chir_2 "C3'" "O3'" "C4'" "C2'" positive +PDU chir_3 "C1'" "O4'" N1 "C2'" negative +PDU chir_4 P "O5'" OP2 OP3 both loop_ _chem_comp_plane_atom.comp_id @@ -244,28 +277,45 @@ PDU plan-1 N3 0.020 PDU plan-1 O2 0.020 PDU plan-1 O4 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PDU ring-1 C4' NO +PDU ring-1 O4' NO +PDU ring-1 C3' NO +PDU ring-1 C2' NO +PDU ring-1 C1' NO +PDU ring-2 N1 YES +PDU ring-2 C2 YES +PDU ring-2 N3 YES +PDU ring-2 C4 YES +PDU ring-2 C5 YES +PDU ring-2 C6 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -PDU InChI InChI 1.03 InChI=1S/C12H15N2O8P/c1-2-3-7-5-14(12(17)13-11(7)16)10-4-8(15)9(22-10)6-21-23(18,19)20/h5,8-10,15H,4,6H2,1H3,(H,13,16,17)(H2,18,19,20)/t8-,9+,10+/m0/s1 +PDU InChI InChI 1.03 "InChI=1S/C12H15N2O8P/c1-2-3-7-5-14(12(17)13-11(7)16)10-4-8(15)9(22-10)6-21-23(18,19)20/h5,8-10,15H,4,6H2,1H3,(H,13,16,17)(H2,18,19,20)/t8-,9+,10+/m0/s1" PDU InChIKey InChI 1.03 NUOBVCABUBRVOG-IVZWLZJFSA-N -PDU SMILES_CANONICAL CACTVS 3.385 CC#CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O -PDU SMILES CACTVS 3.385 CC#CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O -PDU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC#CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O -PDU SMILES "OpenEye OEToolkits" 2.0.7 CC#CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O +PDU SMILES_CANONICAL CACTVS 3.385 "CC#CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O" +PDU SMILES CACTVS 3.385 "CC#CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O" +PDU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC#CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O" +PDU SMILES "OpenEye OEToolkits" 2.0.7 "CC#CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -PDU acedrg 243 "dictionary generator" -PDU acedrg_database 11 "data source" -PDU rdkit 2017.03.2 "Chemoinformatics tool" -PDU refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PDU acedrg 326 "dictionary generator" +PDU acedrg_database 12 "data source" +PDU rdkit 2023.03.3 "Chemoinformatics tool" +PDU servalcat 0.4.120 'optimization tool' loop_ _chem_comp_alias.comp_id diff --git a/p/PFG.cif b/p/PFG.cif index 03b4633f9..0f2b3ee91 100644 --- a/p/PFG.cif +++ b/p/PFG.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,233 +7,341 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PFG PFG "10-PARPARGYL-5,8-DIDEAZAFOLATE-4-GLUTAMIC ACID" NON-POLYMER 101 62 . -# +PFG PFG "10-PARPARGYL-5,8-DIDEAZAFOLATE-4-GLUTAMIC ACID" NON-POLYMER 101 62 . + data_comp_PFG -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PFG N1 N NR6 0 -7.616 -7.022 -4.253 -PFG C2 C CR6 0 -7.547 -5.694 -4.588 -PFG NA2 N NH2 0 -8.654 -5.105 -5.040 -PFG N3 N NRD6 0 -6.421 -4.987 -4.475 -PFG C4 C CR6 0 -5.278 -5.600 -4.007 -PFG O4 O O 0 -4.255 -4.905 -3.918 -PFG C4A C CR66 0 -5.290 -7.026 -3.631 -PFG C5 C CR16 0 -4.167 -7.719 -3.146 -PFG C6 C CR6 0 -4.238 -9.046 -2.815 -PFG C7 C CR16 0 -5.479 -9.723 -2.964 -PFG C8 C CR16 0 -6.593 -9.071 -3.435 -PFG C8A C CR66 0 -6.513 -7.715 -3.774 -PFG C9 C CH2 0 -3.029 -9.789 -2.291 -PFG N10 N N 0 -2.747 -9.572 -0.870 -PFG CP1 C CH2 0 -1.356 -9.336 -0.486 -PFG CP2 C CSP 0 -0.954 -7.946 -0.729 -PFG CP3 C CSP 0 -0.677 -6.815 -0.903 -PFG C11 C CR6 0 -5.817 -9.624 1.995 -PFG C12 C CR16 0 -5.076 -8.464 1.773 -PFG C13 C CR16 0 -4.063 -8.441 0.833 -PFG C14 C CR6 0 -3.752 -9.591 0.073 -PFG C15 C CR16 0 -4.517 -10.756 0.306 -PFG C16 C CR16 0 -5.528 -10.765 1.249 -PFG C C C 0 -6.920 -9.629 3.015 -PFG O O O 0 -6.666 -9.779 4.210 -PFG NP1 N NH1 0 -8.162 -9.434 2.549 -PFG CA1 C CH1 0 -9.331 -9.284 3.409 -PFG CB1 C CH2 0 -10.472 -8.580 2.664 -PFG CG1 C CH2 0 -10.176 -7.115 2.357 -PFG CD1 C C 0 -11.101 -6.494 1.328 -PFG OE1 O O 0 -12.159 -7.028 1.001 -PFG CT1 C C 0 -9.780 -10.653 3.951 -PFG O11 O O 0 -10.071 -11.531 3.114 -PFG O21 O OC -1 -9.822 -10.791 5.190 -PFG NP2 N NH1 0 -10.701 -5.328 0.808 -PFG CA2 C CH1 0 -11.437 -4.561 -0.188 -PFG CB2 C CH2 0 -12.695 -3.897 0.390 -PFG CG2 C CH2 0 -12.405 -2.843 1.457 -PFG CD2 C C 0 -13.543 -2.591 2.429 -PFG OE2 O O 0 -14.694 -2.955 2.192 -PFG CT2 C C 0 -10.530 -3.525 -0.880 -PFG O12 O O 0 -9.680 -2.939 -0.178 -PFG O22 O OC -1 -10.709 -3.340 -2.100 -PFG NP3 N NH1 0 -13.223 -1.929 3.547 -PFG CA3 C CH1 0 -14.137 -1.639 4.641 -PFG CB3 C CH2 0 -13.423 -1.263 5.947 -PFG CG3 C CH2 0 -12.410 -2.297 6.431 -PFG CD3 C C 0 -13.031 -3.625 6.816 -PFG OE3 O O 0 -13.371 -3.857 7.975 -PFG CT3 C C 0 -15.111 -0.515 4.246 -PFG O13 O O 0 -14.614 0.562 3.861 -PFG O23 O OC -1 -16.331 -0.758 4.338 -PFG NP4 N NH1 0 -13.187 -4.518 5.832 -PFG CA4 C CH1 0 -13.737 -5.855 6.004 -PFG CB4 C CH2 0 -12.802 -6.792 6.780 -PFG CG4 C CH2 0 -11.408 -6.917 6.181 -PFG CD4 C C 0 -10.431 -7.707 7.034 -PFG OE4 O O 0 -10.744 -8.867 7.368 -PFG OE O OC -1 -9.359 -7.161 7.362 -PFG CT4 C C 0 -14.127 -6.473 4.647 -PFG O14 O O 0 -15.185 -7.132 4.602 -PFG O24 O OC -1 -13.358 -6.274 3.685 -PFG HN1 H H 0 -8.388 -7.452 -4.345 -PFG HN21 H H 0 -8.606 -4.555 -5.721 -PFG HN22 H H 0 -9.424 -5.272 -4.654 -PFG H5 H H 0 -3.350 -7.267 -3.048 -PFG H7 H H 0 -5.537 -10.630 -2.738 -PFG H8 H H 0 -7.402 -9.533 -3.529 -PFG H91 H H 0 -2.244 -9.516 -2.813 -PFG H92 H H 0 -3.161 -10.750 -2.436 -PFG HP11 H H 0 -0.768 -9.937 -1.002 -PFG HP12 H H 0 -1.236 -9.545 0.471 -PFG HP3 H H 0 -0.470 -5.891 -1.000 -PFG H12 H H 0 -5.264 -7.687 2.268 -PFG H13 H H 0 -3.570 -7.651 0.696 -PFG H15 H H 0 -4.332 -11.536 -0.188 -PFG H16 H H 0 -6.023 -11.553 1.389 -PFG HNP1 H H 0 -8.291 -9.399 1.685 -PFG HA1 H H 0 -9.076 -8.715 4.179 -PFG HB11 H H 0 -11.285 -8.635 3.209 -PFG HB12 H H 0 -10.639 -9.058 1.825 -PFG HG11 H H 0 -9.253 -7.038 2.034 -PFG HG12 H H 0 -10.241 -6.598 3.188 -PFG HNP2 H H 0 -9.944 -4.988 1.088 -PFG HA2 H H 0 -11.738 -5.198 -0.885 -PFG HB21 H H 0 -13.264 -4.596 0.771 -PFG HB22 H H 0 -13.189 -3.477 -0.345 -PFG HG21 H H 0 -12.185 -1.997 1.012 -PFG HG22 H H 0 -11.616 -3.119 1.969 -PFG HNP3 H H 0 -12.407 -1.626 3.628 -PFG HA3 H H 0 -14.673 -2.454 4.814 -PFG HB31 H H 0 -14.099 -1.131 6.643 -PFG HB32 H H 0 -12.964 -0.408 5.813 -PFG HG31 H H 0 -11.941 -1.935 7.213 -PFG HG32 H H 0 -11.740 -2.448 5.731 -PFG HNP4 H H 0 -12.943 -4.291 5.023 -PFG HA4 H H 0 -14.569 -5.765 6.536 -PFG HB41 H H 0 -13.211 -7.682 6.815 -PFG HB42 H H 0 -12.722 -6.463 7.700 -PFG HG41 H H 0 -11.037 -6.021 6.039 -PFG HG42 H H 0 -11.473 -7.352 5.305 +PFG N1 N1 N NH1 0 -8.439 -5.051 -3.035 +PFG C2 C2 C CR6 0 -8.957 -3.793 -3.086 +PFG NA2 NA2 N NH2 0 -10.007 -3.576 -3.885 +PFG N3 N3 N N20 0 -8.453 -2.792 -2.376 +PFG C4 C4 C CR6 0 -7.368 -2.982 -1.536 +PFG O4 O4 O O 0 -6.921 -2.046 -0.891 +PFG C4A C4A C CR66 0 -6.781 -4.329 -1.455 +PFG C5 C5 C CR16 0 -5.675 -4.644 -0.639 +PFG C6 C6 C CR6 0 -5.162 -5.909 -0.597 +PFG C7 C7 C CR16 0 -5.762 -6.914 -1.396 +PFG C8 C8 C CR16 0 -6.841 -6.640 -2.195 +PFG C8A C8A C CR66 0 -7.357 -5.343 -2.232 +PFG C9 C9 C CH2 0 -3.978 -6.212 0.294 +PFG N10 N10 N NH0 0 -4.312 -6.315 1.734 +PFG CP1 CP1 C CH2 0 -3.538 -5.449 2.643 +PFG CP2 CP2 C CSP 0 -4.165 -4.145 2.868 +PFG CP3 CP3 C CSP 0 -4.682 -3.105 3.051 +PFG C11 C11 C CR6 0 -7.186 -9.141 3.255 +PFG C12 C12 C CR16 0 -6.976 -7.915 3.882 +PFG C13 C13 C CR16 0 -6.055 -7.006 3.404 +PFG C14 C14 C CR6 0 -5.293 -7.252 2.237 +PFG C15 C15 C CR16 0 -5.487 -8.522 1.648 +PFG C16 C16 C CR16 0 -6.410 -9.422 2.131 +PFG C C C C 0 -8.206 -10.098 3.834 +PFG O O O O 0 -8.664 -9.904 4.966 +PFG NP1 NP1 N NH1 0 -8.730 -11.037 3.010 +PFG CA1 CA1 C CH1 0 -10.055 -11.661 3.110 +PFG CB1 CB1 C CH2 0 -11.018 -11.049 2.077 +PFG CG1 CG1 C CH2 0 -11.479 -9.615 2.359 +PFG CD1 CD1 C C 0 -12.507 -9.118 1.366 +PFG OE1 OE1 O O 0 -13.713 -9.336 1.560 +PFG CT1 CT1 C C 0 -9.952 -13.189 2.943 +PFG O11 O11 O O 0 -9.250 -13.633 2.003 +PFG O21 O21 O OC -1 -10.585 -13.891 3.764 +PFG NP2 NP2 N NH1 0 -12.057 -8.442 0.285 +PFG CA2 CA2 C CH1 0 -12.838 -7.807 -0.768 +PFG CB2 CB2 C CH2 0 -12.949 -6.282 -0.585 +PFG CG2 CG2 C CH2 0 -11.663 -5.446 -0.723 +PFG CD2 CD2 C C 0 -11.626 -4.176 0.106 +PFG OE2 OE2 O O 0 -12.664 -3.528 0.338 +PFG CT2 CT2 C C 0 -12.330 -8.205 -2.168 +PFG O12 O12 O O 0 -11.099 -8.378 -2.333 +PFG O22 O22 O OC -1 -13.201 -8.329 -3.060 +PFG NP3 NP3 N NH1 0 -10.415 -3.759 0.536 +PFG CA3 CA3 C CH1 0 -10.177 -2.691 1.497 +PFG CB3 CB3 C CH2 0 -8.824 -2.776 2.232 +PFG CG3 CG3 C CH2 0 -8.579 -4.019 3.098 +PFG CD3 CD3 C C 0 -9.491 -4.114 4.304 +PFG OE3 OE3 O O 0 -9.205 -3.517 5.353 +PFG CT3 CT3 C C 0 -10.344 -1.311 0.836 +PFG O13 O13 O O 0 -9.711 -1.074 -0.218 +PFG O23 O23 O OC -1 -11.115 -0.505 1.407 +PFG NP4 NP4 N NH1 0 -10.605 -4.869 4.182 +PFG CA4 CA4 C CH1 0 -11.682 -5.016 5.153 +PFG CB4 CB4 C CH2 0 -11.362 -5.978 6.313 +PFG CG4 CG4 C CH2 0 -10.934 -7.385 5.899 +PFG CD4 CD4 C C 0 -10.576 -8.281 7.071 +PFG OE4 OE4 O O 0 -11.485 -8.953 7.602 +PFG OE OE O OC -1 -9.387 -8.307 7.453 +PFG CT4 CT4 C C 0 -13.017 -5.374 4.470 +PFG O14 O14 O O 0 -14.048 -4.847 4.947 +PFG O24 O24 O OC -1 -12.995 -6.161 3.494 +PFG HN1 HN1 H H 0 -8.797 -5.698 -3.522 +PFG HN21 HN21 H H 0 -10.358 -2.772 -3.934 +PFG HN22 HN22 H H 0 -10.354 -4.226 -4.362 +PFG H5 H5 H H 0 -5.280 -3.971 -0.111 +PFG H7 H7 H H 0 -5.419 -7.794 -1.370 +PFG H8 H8 H H 0 -7.226 -7.320 -2.717 +PFG H91 H91 H H 0 -3.303 -5.506 0.160 +PFG H92 H92 H H 0 -3.569 -7.061 0.007 +PFG HP11 HP11 H H 0 -2.633 -5.308 2.282 +PFG HP12 HP12 H H 0 -3.435 -5.904 3.509 +PFG HP3 HP3 H H 0 -5.103 -2.263 3.200 +PFG H12 H12 H H 0 -7.482 -7.687 4.642 +PFG H13 H13 H H 0 -5.968 -6.179 3.844 +PFG H15 H15 H H 0 -4.997 -8.751 0.879 +PFG H16 H16 H H 0 -6.512 -10.241 1.684 +PFG HNP1 HNP1 H H 0 -8.252 -11.364 2.360 +PFG HA1 HA1 H H 0 -10.421 -11.479 4.018 +PFG HB11 HB11 H H 0 -11.814 -11.625 2.016 +PFG HB12 HB12 H H 0 -10.577 -11.067 1.197 +PFG HG11 HG11 H H 0 -10.702 -9.016 2.343 +PFG HG12 HG12 H H 0 -11.868 -9.572 3.259 +PFG HNP2 HNP2 H H 0 -11.192 -8.367 0.173 +PFG HA2 HA2 H H 0 -13.774 -8.136 -0.694 +PFG HB21 HB21 H H 0 -13.331 -6.116 0.306 +PFG HB22 HB22 H H 0 -13.601 -5.947 -1.242 +PFG HG21 HG21 H H 0 -11.548 -5.200 -1.666 +PFG HG22 HG22 H H 0 -10.893 -6.001 -0.472 +PFG HNP3 HNP3 H H 0 -9.699 -4.135 0.195 +PFG HA3 HA3 H H 0 -10.876 -2.767 2.201 +PFG HB31 HB31 H H 0 -8.738 -1.980 2.805 +PFG HB32 HB32 H H 0 -8.109 -2.725 1.558 +PFG HG31 HG31 H H 0 -7.650 -4.008 3.412 +PFG HG32 HG32 H H 0 -8.690 -4.824 2.547 +PFG HNP4 HNP4 H H 0 -10.712 -5.341 3.452 +PFG HA4 HA4 H H 0 -11.805 -4.130 5.588 +PFG HB41 HB41 H H 0 -12.159 -6.054 6.885 +PFG HB42 HB42 H H 0 -10.643 -5.584 6.857 +PFG HG41 HG41 H H 0 -10.154 -7.327 5.305 +PFG HG42 HG42 H H 0 -11.662 -7.809 5.395 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PFG N1 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]N)(H){1|H<1>,3|C<3>} +PFG C2 C[6a](N[6a]C[6a,6a]H)(N[6a]C[6a])(NHH){1|O<1>,2|C<3>} +PFG NA2 N(C[6a]N[6a]2)(H)2 +PFG N3 N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]N){1|H<1>,2|C<3>} +PFG C4 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(O){1|H<1>,2|C<3>,2|N<3>} +PFG O4 O(C[6a]C[6a,6a]N[6a]) +PFG C4A C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,2|C<3>,2|H<1>} +PFG C5 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<1>} +PFG C6 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CHHN){1|H<1>,2|C<3>} +PFG C7 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<3>} +PFG C8 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +PFG C8A C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]H){1|C<3>,1|N<2>,1|N<3>,1|O<1>,2|H<1>} +PFG C9 C(C[6a]C[6a]2)(NC[6a]C)(H)2 +PFG N10 N(C[6a]C[6a]2)(CC[6a]HH)(CCHH) +PFG CP1 C(NC[6a]C)(CC)(H)2 +PFG CP2 C(CHHN)(CH) +PFG CP3 C(CC)(H) +PFG C11 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +PFG C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +PFG C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +PFG C14 C[6a](C[6a]C[6a]H)2(NCC){1|C<3>,2|H<1>} +PFG C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +PFG C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +PFG C C(C[6a]C[6a]2)(NCH)(O) +PFG O O(CC[6a]N) +PFG NP1 N(CC[6a]O)(CCCH)(H) +PFG CA1 C(CCHH)(COO)(NCH)(H) +PFG CB1 C(CCHH)(CCHN)(H)2 +PFG CG1 C(CCHH)(CNO)(H)2 +PFG CD1 C(CCHH)(NCH)(O) +PFG OE1 O(CCN) +PFG CT1 C(CCHN)(O)2 +PFG O11 O(CCO) +PFG O21 O(CCO) +PFG NP2 N(CCCH)(CCO)(H) +PFG CA2 C(CCHH)(COO)(NCH)(H) +PFG CB2 C(CCHH)(CCHN)(H)2 +PFG CG2 C(CCHH)(CNO)(H)2 +PFG CD2 C(CCHH)(NCH)(O) +PFG OE2 O(CCN) +PFG CT2 C(CCHN)(O)2 +PFG O12 O(CCO) +PFG O22 O(CCO) +PFG NP3 N(CCCH)(CCO)(H) +PFG CA3 C(CCHH)(COO)(NCH)(H) +PFG CB3 C(CCHH)(CCHN)(H)2 +PFG CG3 C(CCHH)(CNO)(H)2 +PFG CD3 C(CCHH)(NCH)(O) +PFG OE3 O(CCN) +PFG CT3 C(CCHN)(O)2 +PFG O13 O(CCO) +PFG O23 O(CCO) +PFG NP4 N(CCCH)(CCO)(H) +PFG CA4 C(CCHH)(COO)(NCH)(H) +PFG CB4 C(CCHH)(CCHN)(H)2 +PFG CG4 C(CCHH)(COO)(H)2 +PFG CD4 C(CCHH)(O)2 +PFG OE4 O(CCO) +PFG OE O(CCO) +PFG CT4 C(CCHN)(O)2 +PFG O14 O(CCO) +PFG O24 O(CCO) +PFG HN1 H(N[6a]C[6a,6a]C[6a]) +PFG HN21 H(NC[6a]H) +PFG HN22 H(NC[6a]H) +PFG H5 H(C[6a]C[6a,6a]C[6a]) +PFG H7 H(C[6a]C[6a]2) +PFG H8 H(C[6a]C[6a,6a]C[6a]) +PFG H91 H(CC[6a]HN) +PFG H92 H(CC[6a]HN) +PFG HP11 H(CCHN) +PFG HP12 H(CCHN) +PFG HP3 H(CC) +PFG H12 H(C[6a]C[6a]2) +PFG H13 H(C[6a]C[6a]2) +PFG H15 H(C[6a]C[6a]2) +PFG H16 H(C[6a]C[6a]2) +PFG HNP1 H(NCC) +PFG HA1 H(CCCN) +PFG HB11 H(CCCH) +PFG HB12 H(CCCH) +PFG HG11 H(CCCH) +PFG HG12 H(CCCH) +PFG HNP2 H(NCC) +PFG HA2 H(CCCN) +PFG HB21 H(CCCH) +PFG HB22 H(CCCH) +PFG HG21 H(CCCH) +PFG HG22 H(CCCH) +PFG HNP3 H(NCC) +PFG HA3 H(CCCN) +PFG HB31 H(CCCH) +PFG HB32 H(CCCH) +PFG HG31 H(CCCH) +PFG HG32 H(CCCH) +PFG HNP4 H(NCC) +PFG HA4 H(CCCN) +PFG HB41 H(CCCH) +PFG HB42 H(CCCH) +PFG HG41 H(CCCH) +PFG HG42 H(CCCH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PFG N1 C2 SINGLE y 1.363 0.0100 1.363 0.0100 -PFG N1 C8A SINGLE y 1.384 0.0100 1.384 0.0100 -PFG C2 NA2 SINGLE n 1.333 0.0100 1.333 0.0100 -PFG C2 N3 DOUBLE y 1.328 0.0100 1.328 0.0100 -PFG N3 C4 SINGLE y 1.368 0.0200 1.368 0.0200 -PFG C4 O4 DOUBLE n 1.239 0.0136 1.239 0.0136 -PFG C4 C4A SINGLE y 1.474 0.0109 1.474 0.0109 -PFG C4A C5 SINGLE y 1.402 0.0100 1.402 0.0100 -PFG C4A C8A DOUBLE y 1.409 0.0100 1.409 0.0100 -PFG C5 C6 DOUBLE y 1.365 0.0100 1.365 0.0100 -PFG C6 C7 SINGLE y 1.417 0.0100 1.417 0.0100 -PFG C6 C9 SINGLE n 1.511 0.0100 1.511 0.0100 -PFG C7 C8 DOUBLE y 1.371 0.0100 1.371 0.0100 -PFG C8 C8A SINGLE y 1.397 0.0100 1.397 0.0100 -PFG C9 N10 SINGLE n 1.461 0.0117 1.461 0.0117 -PFG N10 CP1 SINGLE n 1.459 0.0147 1.459 0.0147 -PFG N10 C14 SINGLE n 1.373 0.0197 1.373 0.0197 -PFG CP1 CP2 SINGLE n 1.467 0.0100 1.467 0.0100 -PFG CP2 CP3 TRIPLE n 1.178 0.0107 1.178 0.0107 -PFG C11 C12 DOUBLE y 1.390 0.0100 1.390 0.0100 -PFG C11 C16 SINGLE y 1.390 0.0100 1.390 0.0100 -PFG C11 C SINGLE n 1.502 0.0100 1.502 0.0100 -PFG C12 C13 SINGLE y 1.379 0.0100 1.379 0.0100 -PFG C13 C14 DOUBLE y 1.409 0.0111 1.409 0.0111 -PFG C14 C15 SINGLE y 1.409 0.0111 1.409 0.0111 -PFG C15 C16 DOUBLE y 1.379 0.0100 1.379 0.0100 -PFG C O DOUBLE n 1.230 0.0114 1.230 0.0114 -PFG C NP1 SINGLE n 1.337 0.0101 1.337 0.0101 -PFG NP1 CA1 SINGLE n 1.456 0.0100 1.456 0.0100 -PFG CA1 CB1 SINGLE n 1.533 0.0100 1.533 0.0100 -PFG CA1 CT1 SINGLE n 1.539 0.0100 1.539 0.0100 -PFG CB1 CG1 SINGLE n 1.522 0.0131 1.522 0.0131 -PFG CG1 CD1 SINGLE n 1.514 0.0100 1.514 0.0100 -PFG CD1 OE1 DOUBLE n 1.229 0.0102 1.229 0.0102 -PFG CD1 NP2 SINGLE n 1.334 0.0100 1.334 0.0100 -PFG CT1 O11 DOUBLE n 1.247 0.0187 1.247 0.0187 -PFG CT1 O21 SINGLE n 1.247 0.0187 1.247 0.0187 -PFG NP2 CA2 SINGLE n 1.453 0.0100 1.453 0.0100 -PFG CA2 CB2 SINGLE n 1.533 0.0100 1.533 0.0100 -PFG CA2 CT2 SINGLE n 1.539 0.0100 1.539 0.0100 -PFG CB2 CG2 SINGLE n 1.522 0.0131 1.522 0.0131 -PFG CG2 CD2 SINGLE n 1.514 0.0100 1.514 0.0100 -PFG CD2 OE2 DOUBLE n 1.229 0.0102 1.229 0.0102 -PFG CD2 NP3 SINGLE n 1.334 0.0100 1.334 0.0100 -PFG CT2 O12 DOUBLE n 1.247 0.0187 1.247 0.0187 -PFG CT2 O22 SINGLE n 1.247 0.0187 1.247 0.0187 -PFG NP3 CA3 SINGLE n 1.453 0.0100 1.453 0.0100 -PFG CA3 CB3 SINGLE n 1.533 0.0100 1.533 0.0100 -PFG CA3 CT3 SINGLE n 1.539 0.0100 1.539 0.0100 -PFG CB3 CG3 SINGLE n 1.522 0.0131 1.522 0.0131 -PFG CG3 CD3 SINGLE n 1.514 0.0100 1.514 0.0100 -PFG CD3 OE3 DOUBLE n 1.229 0.0102 1.229 0.0102 -PFG CD3 NP4 SINGLE n 1.334 0.0100 1.334 0.0100 -PFG CT3 O13 DOUBLE n 1.247 0.0187 1.247 0.0187 -PFG CT3 O23 SINGLE n 1.247 0.0187 1.247 0.0187 -PFG NP4 CA4 SINGLE n 1.453 0.0100 1.453 0.0100 -PFG CA4 CB4 SINGLE n 1.533 0.0100 1.533 0.0100 -PFG CA4 CT4 SINGLE n 1.539 0.0100 1.539 0.0100 -PFG CB4 CG4 SINGLE n 1.518 0.0153 1.518 0.0153 -PFG CG4 CD4 SINGLE n 1.519 0.0109 1.519 0.0109 -PFG CD4 OE4 DOUBLE n 1.247 0.0187 1.247 0.0187 -PFG CD4 OE SINGLE n 1.247 0.0187 1.247 0.0187 -PFG CT4 O14 DOUBLE n 1.247 0.0187 1.247 0.0187 -PFG CT4 O24 SINGLE n 1.247 0.0187 1.247 0.0187 -PFG N1 HN1 SINGLE n 1.016 0.0100 0.888 0.0200 -PFG NA2 HN21 SINGLE n 1.016 0.0100 0.877 0.0200 -PFG NA2 HN22 SINGLE n 1.016 0.0100 0.877 0.0200 -PFG C5 H5 SINGLE n 1.082 0.0130 0.939 0.0158 -PFG C7 H7 SINGLE n 1.082 0.0130 0.936 0.0100 -PFG C8 H8 SINGLE n 1.082 0.0130 0.936 0.0122 -PFG C9 H91 SINGLE n 1.089 0.0100 0.981 0.0161 -PFG C9 H92 SINGLE n 1.089 0.0100 0.981 0.0161 -PFG CP1 HP11 SINGLE n 1.089 0.0100 0.986 0.0100 -PFG CP1 HP12 SINGLE n 1.089 0.0100 0.986 0.0100 -PFG CP3 HP3 SINGLE n 1.048 0.0100 0.950 0.0200 -PFG C12 H12 SINGLE n 1.082 0.0130 0.941 0.0168 -PFG C13 H13 SINGLE n 1.082 0.0130 0.942 0.0198 -PFG C15 H15 SINGLE n 1.082 0.0130 0.942 0.0198 -PFG C16 H16 SINGLE n 1.082 0.0130 0.941 0.0168 -PFG NP1 HNP1 SINGLE n 1.016 0.0100 0.872 0.0200 -PFG CA1 HA1 SINGLE n 1.089 0.0100 0.991 0.0200 -PFG CB1 HB11 SINGLE n 1.089 0.0100 0.980 0.0178 -PFG CB1 HB12 SINGLE n 1.089 0.0100 0.980 0.0178 -PFG CG1 HG11 SINGLE n 1.089 0.0100 0.981 0.0185 -PFG CG1 HG12 SINGLE n 1.089 0.0100 0.981 0.0185 -PFG NP2 HNP2 SINGLE n 1.016 0.0100 0.873 0.0200 -PFG CA2 HA2 SINGLE n 1.089 0.0100 0.991 0.0200 -PFG CB2 HB21 SINGLE n 1.089 0.0100 0.980 0.0178 -PFG CB2 HB22 SINGLE n 1.089 0.0100 0.980 0.0178 -PFG CG2 HG21 SINGLE n 1.089 0.0100 0.981 0.0185 -PFG CG2 HG22 SINGLE n 1.089 0.0100 0.981 0.0185 -PFG NP3 HNP3 SINGLE n 1.016 0.0100 0.873 0.0200 -PFG CA3 HA3 SINGLE n 1.089 0.0100 0.991 0.0200 -PFG CB3 HB31 SINGLE n 1.089 0.0100 0.980 0.0178 -PFG CB3 HB32 SINGLE n 1.089 0.0100 0.980 0.0178 -PFG CG3 HG31 SINGLE n 1.089 0.0100 0.981 0.0185 -PFG CG3 HG32 SINGLE n 1.089 0.0100 0.981 0.0185 -PFG NP4 HNP4 SINGLE n 1.016 0.0100 0.873 0.0200 -PFG CA4 HA4 SINGLE n 1.089 0.0100 0.991 0.0200 -PFG CB4 HB41 SINGLE n 1.089 0.0100 0.980 0.0178 -PFG CB4 HB42 SINGLE n 1.089 0.0100 0.980 0.0178 -PFG CG4 HG41 SINGLE n 1.089 0.0100 0.981 0.0185 -PFG CG4 HG42 SINGLE n 1.089 0.0100 0.981 0.0185 +PFG N1 C2 SINGLE y 1.359 0.0100 1.359 0.0100 +PFG N1 C8A SINGLE y 1.379 0.0100 1.379 0.0100 +PFG C2 NA2 SINGLE n 1.334 0.0100 1.334 0.0100 +PFG C2 N3 DOUBLE y 1.325 0.0100 1.325 0.0100 +PFG N3 C4 SINGLE y 1.384 0.0109 1.384 0.0109 +PFG C4 O4 DOUBLE n 1.222 0.0100 1.222 0.0100 +PFG C4 C4A SINGLE y 1.472 0.0100 1.472 0.0100 +PFG C4A C5 SINGLE y 1.410 0.0110 1.410 0.0110 +PFG C4A C8A DOUBLE y 1.409 0.0163 1.409 0.0163 +PFG C5 C6 DOUBLE y 1.365 0.0101 1.365 0.0101 +PFG C6 C7 SINGLE y 1.415 0.0100 1.415 0.0100 +PFG C6 C9 SINGLE n 1.509 0.0100 1.509 0.0100 +PFG C7 C8 DOUBLE y 1.370 0.0134 1.370 0.0134 +PFG C8 C8A SINGLE y 1.398 0.0100 1.398 0.0100 +PFG C9 N10 SINGLE n 1.462 0.0125 1.462 0.0125 +PFG N10 CP1 SINGLE n 1.464 0.0100 1.464 0.0100 +PFG N10 C14 SINGLE n 1.377 0.0200 1.377 0.0200 +PFG CP1 CP2 SINGLE n 1.463 0.0200 1.463 0.0200 +PFG CP2 CP3 TRIPLE n 1.176 0.0105 1.176 0.0105 +PFG C11 C12 DOUBLE y 1.391 0.0100 1.391 0.0100 +PFG C11 C16 SINGLE y 1.391 0.0100 1.391 0.0100 +PFG C11 C SINGLE n 1.501 0.0108 1.501 0.0108 +PFG C12 C13 SINGLE y 1.379 0.0100 1.379 0.0100 +PFG C13 C14 DOUBLE y 1.405 0.0126 1.405 0.0126 +PFG C14 C15 SINGLE y 1.405 0.0126 1.405 0.0126 +PFG C15 C16 DOUBLE y 1.379 0.0100 1.379 0.0100 +PFG C O DOUBLE n 1.230 0.0143 1.230 0.0143 +PFG C NP1 SINGLE n 1.336 0.0139 1.336 0.0139 +PFG NP1 CA1 SINGLE n 1.447 0.0198 1.447 0.0198 +PFG CA1 CB1 SINGLE n 1.535 0.0104 1.535 0.0104 +PFG CA1 CT1 SINGLE n 1.538 0.0100 1.538 0.0100 +PFG CB1 CG1 SINGLE n 1.527 0.0139 1.527 0.0139 +PFG CG1 CD1 SINGLE n 1.510 0.0100 1.510 0.0100 +PFG CD1 OE1 DOUBLE n 1.234 0.0183 1.234 0.0183 +PFG CD1 NP2 SINGLE n 1.343 0.0101 1.343 0.0101 +PFG CT1 O11 DOUBLE n 1.252 0.0173 1.252 0.0173 +PFG CT1 O21 SINGLE n 1.252 0.0173 1.252 0.0173 +PFG NP2 CA2 SINGLE n 1.451 0.0100 1.451 0.0100 +PFG CA2 CB2 SINGLE n 1.535 0.0104 1.535 0.0104 +PFG CA2 CT2 SINGLE n 1.538 0.0100 1.538 0.0100 +PFG CB2 CG2 SINGLE n 1.527 0.0139 1.527 0.0139 +PFG CG2 CD2 SINGLE n 1.510 0.0100 1.510 0.0100 +PFG CD2 OE2 DOUBLE n 1.234 0.0183 1.234 0.0183 +PFG CD2 NP3 SINGLE n 1.343 0.0101 1.343 0.0101 +PFG CT2 O12 DOUBLE n 1.252 0.0173 1.252 0.0173 +PFG CT2 O22 SINGLE n 1.252 0.0173 1.252 0.0173 +PFG NP3 CA3 SINGLE n 1.451 0.0100 1.451 0.0100 +PFG CA3 CB3 SINGLE n 1.535 0.0104 1.535 0.0104 +PFG CA3 CT3 SINGLE n 1.538 0.0100 1.538 0.0100 +PFG CB3 CG3 SINGLE n 1.527 0.0139 1.527 0.0139 +PFG CG3 CD3 SINGLE n 1.510 0.0100 1.510 0.0100 +PFG CD3 OE3 DOUBLE n 1.234 0.0183 1.234 0.0183 +PFG CD3 NP4 SINGLE n 1.343 0.0101 1.343 0.0101 +PFG CT3 O13 DOUBLE n 1.252 0.0173 1.252 0.0173 +PFG CT3 O23 SINGLE n 1.252 0.0173 1.252 0.0173 +PFG NP4 CA4 SINGLE n 1.451 0.0100 1.451 0.0100 +PFG CA4 CB4 SINGLE n 1.535 0.0104 1.535 0.0104 +PFG CA4 CT4 SINGLE n 1.538 0.0100 1.538 0.0100 +PFG CB4 CG4 SINGLE n 1.518 0.0162 1.518 0.0162 +PFG CG4 CD4 SINGLE n 1.518 0.0135 1.518 0.0135 +PFG CD4 OE4 DOUBLE n 1.249 0.0161 1.249 0.0161 +PFG CD4 OE SINGLE n 1.249 0.0161 1.249 0.0161 +PFG CT4 O14 DOUBLE n 1.252 0.0173 1.252 0.0173 +PFG CT4 O24 SINGLE n 1.252 0.0173 1.252 0.0173 +PFG N1 HN1 SINGLE n 1.013 0.0120 0.886 0.0200 +PFG NA2 HN21 SINGLE n 1.013 0.0120 0.877 0.0200 +PFG NA2 HN22 SINGLE n 1.013 0.0120 0.877 0.0200 +PFG C5 H5 SINGLE n 1.085 0.0150 0.943 0.0200 +PFG C7 H7 SINGLE n 1.085 0.0150 0.945 0.0100 +PFG C8 H8 SINGLE n 1.085 0.0150 0.939 0.0166 +PFG C9 H91 SINGLE n 1.092 0.0100 0.984 0.0179 +PFG C9 H92 SINGLE n 1.092 0.0100 0.984 0.0179 +PFG CP1 HP11 SINGLE n 1.092 0.0100 0.984 0.0108 +PFG CP1 HP12 SINGLE n 1.092 0.0100 0.984 0.0108 +PFG CP3 HP3 SINGLE n 1.044 0.0220 0.953 0.0200 +PFG C12 H12 SINGLE n 1.085 0.0150 0.942 0.0169 +PFG C13 H13 SINGLE n 1.085 0.0150 0.942 0.0189 +PFG C15 H15 SINGLE n 1.085 0.0150 0.942 0.0189 +PFG C16 H16 SINGLE n 1.085 0.0150 0.942 0.0169 +PFG NP1 HNP1 SINGLE n 1.013 0.0120 0.876 0.0200 +PFG CA1 HA1 SINGLE n 1.092 0.0100 0.995 0.0153 +PFG CB1 HB11 SINGLE n 1.092 0.0100 0.984 0.0168 +PFG CB1 HB12 SINGLE n 1.092 0.0100 0.984 0.0168 +PFG CG1 HG11 SINGLE n 1.092 0.0100 0.981 0.0172 +PFG CG1 HG12 SINGLE n 1.092 0.0100 0.981 0.0172 +PFG NP2 HNP2 SINGLE n 1.013 0.0120 0.872 0.0200 +PFG CA2 HA2 SINGLE n 1.092 0.0100 0.995 0.0153 +PFG CB2 HB21 SINGLE n 1.092 0.0100 0.984 0.0168 +PFG CB2 HB22 SINGLE n 1.092 0.0100 0.984 0.0168 +PFG CG2 HG21 SINGLE n 1.092 0.0100 0.981 0.0172 +PFG CG2 HG22 SINGLE n 1.092 0.0100 0.981 0.0172 +PFG NP3 HNP3 SINGLE n 1.013 0.0120 0.872 0.0200 +PFG CA3 HA3 SINGLE n 1.092 0.0100 0.995 0.0153 +PFG CB3 HB31 SINGLE n 1.092 0.0100 0.984 0.0168 +PFG CB3 HB32 SINGLE n 1.092 0.0100 0.984 0.0168 +PFG CG3 HG31 SINGLE n 1.092 0.0100 0.981 0.0172 +PFG CG3 HG32 SINGLE n 1.092 0.0100 0.981 0.0172 +PFG NP4 HNP4 SINGLE n 1.013 0.0120 0.872 0.0200 +PFG CA4 HA4 SINGLE n 1.092 0.0100 0.995 0.0153 +PFG CB4 HB41 SINGLE n 1.092 0.0100 0.984 0.0168 +PFG CB4 HB42 SINGLE n 1.092 0.0100 0.984 0.0168 +PFG CG4 HG41 SINGLE n 1.092 0.0100 0.981 0.0172 +PFG CG4 HG42 SINGLE n 1.092 0.0100 0.981 0.0172 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -242,183 +349,184 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PFG C2 N1 C8A 120.257 2.19 -PFG C2 N1 HN1 120.088 1.95 -PFG C8A N1 HN1 119.655 1.72 -PFG N1 C2 NA2 118.495 1.50 -PFG N1 C2 N3 121.130 1.50 -PFG NA2 C2 N3 120.375 1.50 -PFG C2 NA2 HN21 119.700 2.06 -PFG C2 NA2 HN22 119.700 2.06 -PFG HN21 NA2 HN22 120.601 1.96 -PFG C2 N3 C4 118.503 1.50 -PFG N3 C4 O4 116.913 1.50 -PFG N3 C4 C4A 121.878 1.76 -PFG O4 C4 C4A 121.209 1.50 -PFG C4 C4A C5 121.831 2.05 -PFG C4 C4A C8A 119.237 1.62 -PFG C5 C4A C8A 118.932 1.50 -PFG C4A C5 C6 121.362 1.50 -PFG C4A C5 H5 119.441 1.50 -PFG C6 C5 H5 119.197 1.50 -PFG C5 C6 C7 118.759 1.50 -PFG C5 C6 C9 121.180 1.50 -PFG C7 C6 C9 120.061 1.50 -PFG C6 C7 C8 121.076 1.50 -PFG C6 C7 H7 119.441 1.50 -PFG C8 C7 H7 119.483 1.50 -PFG C7 C8 C8A 119.867 1.50 -PFG C7 C8 H8 120.017 1.50 -PFG C8A C8 H8 120.116 1.50 -PFG N1 C8A C4A 118.994 1.50 -PFG N1 C8A C8 121.003 1.50 -PFG C4A C8A C8 120.003 1.50 -PFG C6 C9 N10 114.250 1.50 -PFG C6 C9 H91 109.005 1.50 -PFG C6 C9 H92 109.005 1.50 -PFG N10 C9 H91 108.547 1.50 -PFG N10 C9 H92 108.547 1.50 -PFG H91 C9 H92 107.736 1.50 -PFG C9 N10 CP1 117.227 2.02 -PFG C9 N10 C14 121.408 1.50 -PFG CP1 N10 C14 121.366 2.30 -PFG N10 CP1 CP2 111.532 1.60 -PFG N10 CP1 HP11 109.172 1.50 -PFG N10 CP1 HP12 109.172 1.50 -PFG CP2 CP1 HP11 108.986 1.50 -PFG CP2 CP1 HP12 108.986 1.50 -PFG HP11 CP1 HP12 107.790 1.50 -PFG CP1 CP2 CP3 177.476 1.50 -PFG CP2 CP3 HP3 179.517 1.50 -PFG C12 C11 C16 118.909 1.50 -PFG C12 C11 C 120.546 2.80 -PFG C16 C11 C 120.546 2.80 -PFG C11 C12 C13 120.730 1.50 -PFG C11 C12 H12 119.851 1.50 -PFG C13 C12 H12 119.420 1.50 -PFG C12 C13 C14 120.965 1.50 -PFG C12 C13 H13 119.753 1.50 -PFG C14 C13 H13 119.282 1.50 -PFG N10 C14 C13 121.149 1.50 -PFG N10 C14 C15 121.149 1.50 -PFG C13 C14 C15 117.702 1.50 -PFG C14 C15 C16 120.965 1.50 -PFG C14 C15 H15 119.282 1.50 -PFG C16 C15 H15 119.753 1.50 -PFG C11 C16 C15 120.730 1.50 -PFG C11 C16 H16 119.851 1.50 -PFG C15 C16 H16 119.420 1.50 -PFG C11 C O 120.865 1.50 -PFG C11 C NP1 116.740 1.50 -PFG O C NP1 122.394 1.50 -PFG C NP1 CA1 122.253 1.50 -PFG C NP1 HNP1 119.427 1.94 -PFG CA1 NP1 HNP1 118.320 2.24 -PFG NP1 CA1 CB1 110.984 1.61 -PFG NP1 CA1 CT1 110.522 1.86 -PFG NP1 CA1 HA1 107.930 1.50 -PFG CB1 CA1 CT1 111.638 2.31 -PFG CB1 CA1 HA1 108.155 1.50 -PFG CT1 CA1 HA1 108.327 1.50 -PFG CA1 CB1 CG1 113.079 1.50 -PFG CA1 CB1 HB11 108.606 1.50 -PFG CA1 CB1 HB12 108.606 1.50 -PFG CG1 CB1 HB11 109.107 1.50 -PFG CG1 CB1 HB12 109.107 1.50 -PFG HB11 CB1 HB12 107.844 1.50 -PFG CB1 CG1 CD1 111.900 2.98 -PFG CB1 CG1 HG11 109.204 1.50 -PFG CB1 CG1 HG12 109.204 1.50 -PFG CD1 CG1 HG11 108.930 1.50 -PFG CD1 CG1 HG12 108.930 1.50 -PFG HG11 CG1 HG12 107.846 1.50 -PFG CG1 CD1 OE1 121.831 1.50 -PFG CG1 CD1 NP2 116.136 1.50 -PFG OE1 CD1 NP2 122.033 1.50 -PFG CA1 CT1 O11 117.249 1.61 -PFG CA1 CT1 O21 117.249 1.61 -PFG O11 CT1 O21 125.502 1.50 -PFG CD1 NP2 CA2 123.902 2.62 -PFG CD1 NP2 HNP2 118.462 1.50 -PFG CA2 NP2 HNP2 117.635 2.15 -PFG NP2 CA2 CB2 113.029 1.50 -PFG NP2 CA2 CT2 110.976 1.55 -PFG NP2 CA2 HA2 108.343 1.63 -PFG CB2 CA2 CT2 111.638 2.31 -PFG CB2 CA2 HA2 108.155 1.50 -PFG CT2 CA2 HA2 108.327 1.50 -PFG CA2 CB2 CG2 113.079 1.50 -PFG CA2 CB2 HB21 108.606 1.50 -PFG CA2 CB2 HB22 108.606 1.50 -PFG CG2 CB2 HB21 109.107 1.50 -PFG CG2 CB2 HB22 109.107 1.50 -PFG HB21 CB2 HB22 107.844 1.50 -PFG CB2 CG2 CD2 111.900 2.98 -PFG CB2 CG2 HG21 109.204 1.50 -PFG CB2 CG2 HG22 109.204 1.50 -PFG CD2 CG2 HG21 108.930 1.50 -PFG CD2 CG2 HG22 108.930 1.50 -PFG HG21 CG2 HG22 107.846 1.50 -PFG CG2 CD2 OE2 121.831 1.50 -PFG CG2 CD2 NP3 116.136 1.50 -PFG OE2 CD2 NP3 122.033 1.50 -PFG CA2 CT2 O12 117.249 1.61 -PFG CA2 CT2 O22 117.249 1.61 -PFG O12 CT2 O22 125.502 1.50 -PFG CD2 NP3 CA3 123.902 2.62 -PFG CD2 NP3 HNP3 118.462 1.50 -PFG CA3 NP3 HNP3 117.635 2.15 -PFG NP3 CA3 CB3 113.029 1.50 -PFG NP3 CA3 CT3 110.976 1.55 -PFG NP3 CA3 HA3 108.343 1.63 -PFG CB3 CA3 CT3 111.638 2.31 -PFG CB3 CA3 HA3 108.155 1.50 -PFG CT3 CA3 HA3 108.327 1.50 -PFG CA3 CB3 CG3 113.079 1.50 -PFG CA3 CB3 HB31 108.606 1.50 -PFG CA3 CB3 HB32 108.606 1.50 -PFG CG3 CB3 HB31 109.107 1.50 -PFG CG3 CB3 HB32 109.107 1.50 -PFG HB31 CB3 HB32 107.844 1.50 -PFG CB3 CG3 CD3 111.900 2.98 -PFG CB3 CG3 HG31 109.204 1.50 -PFG CB3 CG3 HG32 109.204 1.50 -PFG CD3 CG3 HG31 108.930 1.50 -PFG CD3 CG3 HG32 108.930 1.50 -PFG HG31 CG3 HG32 107.846 1.50 -PFG CG3 CD3 OE3 121.831 1.50 -PFG CG3 CD3 NP4 116.136 1.50 -PFG OE3 CD3 NP4 122.033 1.50 -PFG CA3 CT3 O13 117.249 1.61 -PFG CA3 CT3 O23 117.249 1.61 -PFG O13 CT3 O23 125.502 1.50 -PFG CD3 NP4 CA4 123.902 2.62 -PFG CD3 NP4 HNP4 118.462 1.50 -PFG CA4 NP4 HNP4 117.635 2.15 -PFG NP4 CA4 CB4 113.029 1.50 -PFG NP4 CA4 CT4 110.976 1.55 -PFG NP4 CA4 HA4 108.343 1.63 -PFG CB4 CA4 CT4 111.638 2.31 -PFG CB4 CA4 HA4 108.155 1.50 -PFG CT4 CA4 HA4 108.327 1.50 -PFG CA4 CB4 CG4 112.938 1.50 -PFG CA4 CB4 HB41 108.606 1.50 -PFG CA4 CB4 HB42 108.606 1.50 -PFG CG4 CB4 HB41 108.890 1.50 -PFG CG4 CB4 HB42 108.890 1.50 -PFG HB41 CB4 HB42 107.844 1.50 -PFG CB4 CG4 CD4 114.629 2.24 -PFG CB4 CG4 HG41 108.906 1.50 -PFG CB4 CG4 HG42 108.906 1.50 -PFG CD4 CG4 HG41 108.404 1.50 -PFG CD4 CG4 HG42 108.404 1.50 -PFG HG41 CG4 HG42 107.521 1.50 -PFG CG4 CD4 OE4 118.214 1.64 -PFG CG4 CD4 OE 118.214 1.64 -PFG OE4 CD4 OE 123.571 1.50 -PFG CA4 CT4 O14 117.249 1.61 -PFG CA4 CT4 O24 117.249 1.61 -PFG O14 CT4 O24 125.502 1.50 +PFG C2 N1 C8A 120.965 3.00 +PFG C2 N1 HN1 119.545 3.00 +PFG C8A N1 HN1 119.491 2.59 +PFG N1 C2 NA2 117.978 1.50 +PFG N1 C2 N3 121.847 1.50 +PFG NA2 C2 N3 120.175 1.50 +PFG C2 NA2 HN21 119.773 3.00 +PFG C2 NA2 HN22 119.773 3.00 +PFG HN21 NA2 HN22 120.454 3.00 +PFG C2 N3 C4 119.283 1.90 +PFG N3 C4 O4 120.304 1.50 +PFG N3 C4 C4A 118.075 1.50 +PFG O4 C4 C4A 121.621 1.50 +PFG C4 C4A C5 120.926 3.00 +PFG C4 C4A C8A 120.119 3.00 +PFG C5 C4A C8A 118.955 1.50 +PFG C4A C5 C6 121.288 1.50 +PFG C4A C5 H5 119.417 1.77 +PFG C6 C5 H5 119.295 1.50 +PFG C5 C6 C7 118.648 1.50 +PFG C5 C6 C9 120.599 3.00 +PFG C7 C6 C9 120.753 2.06 +PFG C6 C7 C8 121.008 1.50 +PFG C6 C7 H7 119.560 1.50 +PFG C8 C7 H7 119.432 1.50 +PFG C7 C8 C8A 119.584 1.50 +PFG C7 C8 H8 120.068 1.50 +PFG C8A C8 H8 120.347 1.50 +PFG N1 C8A C4A 119.712 1.50 +PFG N1 C8A C8 119.771 1.50 +PFG C4A C8A C8 120.517 1.50 +PFG C6 C9 N10 114.353 2.39 +PFG C6 C9 H91 108.895 1.50 +PFG C6 C9 H92 108.895 1.50 +PFG N10 C9 H91 108.521 1.50 +PFG N10 C9 H92 108.521 1.50 +PFG H91 C9 H92 107.727 1.50 +PFG C9 N10 CP1 118.203 3.00 +PFG C9 N10 C14 122.240 2.97 +PFG CP1 N10 C14 119.557 3.00 +PFG N10 CP1 CP2 113.410 1.50 +PFG N10 CP1 HP11 108.892 1.50 +PFG N10 CP1 HP12 108.892 1.50 +PFG CP2 CP1 HP11 108.957 1.50 +PFG CP2 CP1 HP12 108.957 1.50 +PFG HP11 CP1 HP12 107.774 1.50 +PFG CP1 CP2 CP3 180.000 3.00 +PFG CP2 CP3 HP3 180.000 3.00 +PFG C12 C11 C16 118.948 1.50 +PFG C12 C11 C 120.526 3.00 +PFG C16 C11 C 120.526 3.00 +PFG C11 C12 C13 120.747 1.50 +PFG C11 C12 H12 119.841 1.50 +PFG C13 C12 H12 119.411 1.50 +PFG C12 C13 C14 120.969 1.50 +PFG C12 C13 H13 119.760 1.50 +PFG C14 C13 H13 119.270 1.50 +PFG N10 C14 C13 121.191 1.50 +PFG N10 C14 C15 121.191 1.50 +PFG C13 C14 C15 117.619 2.01 +PFG C14 C15 C16 120.969 1.50 +PFG C14 C15 H15 119.270 1.50 +PFG C16 C15 H15 119.760 1.50 +PFG C11 C16 C15 120.747 1.50 +PFG C11 C16 H16 119.841 1.50 +PFG C15 C16 H16 119.411 1.50 +PFG C11 C O 120.984 1.50 +PFG C11 C NP1 116.715 1.52 +PFG O C NP1 122.301 1.57 +PFG C NP1 CA1 122.566 2.41 +PFG C NP1 HNP1 119.557 3.00 +PFG CA1 NP1 HNP1 117.877 3.00 +PFG NP1 CA1 CB1 110.689 1.50 +PFG NP1 CA1 CT1 110.079 3.00 +PFG NP1 CA1 HA1 107.921 1.78 +PFG CB1 CA1 CT1 111.466 3.00 +PFG CB1 CA1 HA1 108.116 2.79 +PFG CT1 CA1 HA1 108.335 1.67 +PFG CA1 CB1 CG1 113.687 2.44 +PFG CA1 CB1 HB11 108.657 1.50 +PFG CA1 CB1 HB12 108.657 1.50 +PFG CG1 CB1 HB11 108.907 1.50 +PFG CG1 CB1 HB12 108.907 1.50 +PFG HB11 CB1 HB12 107.655 1.50 +PFG CB1 CG1 CD1 112.194 3.00 +PFG CB1 CG1 HG11 109.355 1.50 +PFG CB1 CG1 HG12 109.355 1.50 +PFG CD1 CG1 HG11 108.933 1.50 +PFG CD1 CG1 HG12 108.933 1.50 +PFG HG11 CG1 HG12 107.827 1.56 +PFG CG1 CD1 OE1 121.720 1.50 +PFG CG1 CD1 NP2 116.193 2.30 +PFG OE1 CD1 NP2 122.087 1.50 +PFG CA1 CT1 O11 117.283 2.93 +PFG CA1 CT1 O21 117.283 2.93 +PFG O11 CT1 O21 125.433 1.50 +PFG CD1 NP2 CA2 123.695 3.00 +PFG CD1 NP2 HNP2 118.424 1.65 +PFG CA2 NP2 HNP2 117.880 3.00 +PFG NP2 CA2 CB2 112.790 2.23 +PFG NP2 CA2 CT2 110.851 2.42 +PFG NP2 CA2 HA2 108.375 1.76 +PFG CB2 CA2 CT2 111.466 3.00 +PFG CB2 CA2 HA2 108.116 2.79 +PFG CT2 CA2 HA2 108.335 1.67 +PFG CA2 CB2 CG2 113.687 2.44 +PFG CA2 CB2 HB21 108.657 1.50 +PFG CA2 CB2 HB22 108.657 1.50 +PFG CG2 CB2 HB21 108.907 1.50 +PFG CG2 CB2 HB22 108.907 1.50 +PFG HB21 CB2 HB22 107.655 1.50 +PFG CB2 CG2 CD2 112.194 3.00 +PFG CB2 CG2 HG21 109.355 1.50 +PFG CB2 CG2 HG22 109.355 1.50 +PFG CD2 CG2 HG21 108.933 1.50 +PFG CD2 CG2 HG22 108.933 1.50 +PFG HG21 CG2 HG22 107.827 1.56 +PFG CG2 CD2 OE2 121.720 1.50 +PFG CG2 CD2 NP3 116.193 2.30 +PFG OE2 CD2 NP3 122.087 1.50 +PFG CA2 CT2 O12 117.283 2.93 +PFG CA2 CT2 O22 117.283 2.93 +PFG O12 CT2 O22 125.433 1.50 +PFG CD2 NP3 CA3 123.695 3.00 +PFG CD2 NP3 HNP3 118.424 1.65 +PFG CA3 NP3 HNP3 117.880 3.00 +PFG NP3 CA3 CB3 112.790 2.23 +PFG NP3 CA3 CT3 110.851 2.42 +PFG NP3 CA3 HA3 108.375 1.76 +PFG CB3 CA3 CT3 111.466 3.00 +PFG CB3 CA3 HA3 108.116 2.79 +PFG CT3 CA3 HA3 108.335 1.67 +PFG CA3 CB3 CG3 113.687 2.44 +PFG CA3 CB3 HB31 108.657 1.50 +PFG CA3 CB3 HB32 108.657 1.50 +PFG CG3 CB3 HB31 108.907 1.50 +PFG CG3 CB3 HB32 108.907 1.50 +PFG HB31 CB3 HB32 107.655 1.50 +PFG CB3 CG3 CD3 112.194 3.00 +PFG CB3 CG3 HG31 109.355 1.50 +PFG CB3 CG3 HG32 109.355 1.50 +PFG CD3 CG3 HG31 108.933 1.50 +PFG CD3 CG3 HG32 108.933 1.50 +PFG HG31 CG3 HG32 107.827 1.56 +PFG CG3 CD3 OE3 121.720 1.50 +PFG CG3 CD3 NP4 116.193 2.30 +PFG OE3 CD3 NP4 122.087 1.50 +PFG CA3 CT3 O13 117.283 2.93 +PFG CA3 CT3 O23 117.283 2.93 +PFG O13 CT3 O23 125.433 1.50 +PFG CD3 NP4 CA4 123.695 3.00 +PFG CD3 NP4 HNP4 118.424 1.65 +PFG CA4 NP4 HNP4 117.880 3.00 +PFG NP4 CA4 CB4 112.790 2.23 +PFG NP4 CA4 CT4 110.851 2.42 +PFG NP4 CA4 HA4 108.375 1.76 +PFG CB4 CA4 CT4 111.466 3.00 +PFG CB4 CA4 HA4 108.116 2.79 +PFG CT4 CA4 HA4 108.335 1.67 +PFG CA4 CB4 CG4 112.849 1.50 +PFG CA4 CB4 HB41 108.657 1.50 +PFG CA4 CB4 HB42 108.657 1.50 +PFG CG4 CB4 HB41 108.696 2.80 +PFG CG4 CB4 HB42 108.696 2.80 +PFG HB41 CB4 HB42 107.655 1.50 +PFG CB4 CG4 CD4 114.140 3.00 +PFG CB4 CG4 HG41 108.968 1.50 +PFG CB4 CG4 HG42 108.968 1.50 +PFG CD4 CG4 HG41 108.472 1.50 +PFG CD4 CG4 HG42 108.472 1.50 +PFG HG41 CG4 HG42 107.541 1.92 +PFG CG4 CD4 OE4 118.251 3.00 +PFG CG4 CD4 OE 118.251 3.00 +PFG OE4 CD4 OE 123.498 1.82 +PFG CA4 CT4 O14 117.283 2.93 +PFG CA4 CT4 O24 117.283 2.93 +PFG O14 CT4 O24 125.433 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -429,55 +537,54 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PFG const_23 NA2 C2 N1 C8A 180.000 10.0 2 -PFG const_57 C4A C8A N1 C2 0.000 10.0 2 -PFG const_54 C7 C8 C8A N1 180.000 10.0 2 -PFG sp2_sp3_8 CP1 N10 C9 C6 120.000 10.0 6 -PFG sp2_sp3_14 C9 N10 CP1 CP2 120.000 10.0 6 -PFG sp2_sp2_5 C13 C14 N10 C9 180.000 5.0 2 -PFG sp3_sp3_1 CP3 CP2 CP1 N10 180.000 10.0 3 -PFG other_tor_1 CP1 CP2 CP3 HP3 180.000 10.0 1 -PFG const_sp2_sp2_3 C C11 C12 C13 180.000 5.0 2 -PFG const_63 C C11 C16 C15 180.000 10.0 2 -PFG sp2_sp2_11 O C C11 C12 0.000 5.0 2 -PFG const_sp2_sp2_5 C11 C12 C13 C14 0.000 5.0 2 -PFG const_10 C12 C13 C14 N10 180.000 10.0 2 -PFG sp2_sp2_1 N1 C2 NA2 HN21 180.000 5.0 2 -PFG const_26 NA2 C2 N3 C4 180.000 10.0 2 -PFG const_15 N10 C14 C15 C16 180.000 10.0 2 -PFG const_17 C14 C15 C16 C11 0.000 10.0 2 -PFG sp2_sp2_15 O C NP1 CA1 0.000 5.0 2 -PFG sp2_sp3_19 C NP1 CA1 CB1 0.000 10.0 6 -PFG sp3_sp3_4 NP1 CA1 CB1 CG1 180.000 10.0 3 -PFG sp2_sp3_25 O11 CT1 CA1 NP1 0.000 10.0 6 -PFG sp3_sp3_13 CA1 CB1 CG1 CD1 180.000 10.0 3 -PFG sp2_sp3_32 OE1 CD1 CG1 CB1 120.000 10.0 6 -PFG sp2_sp2_17 CG1 CD1 NP2 CA2 180.000 5.0 2 -PFG sp2_sp3_37 CD1 NP2 CA2 CB2 0.000 10.0 6 -PFG sp3_sp3_22 NP2 CA2 CB2 CG2 180.000 10.0 3 -PFG sp2_sp3_43 O12 CT2 CA2 NP2 0.000 10.0 6 -PFG sp3_sp3_31 CA2 CB2 CG2 CD2 180.000 10.0 3 -PFG sp2_sp3_50 OE2 CD2 CG2 CB2 120.000 10.0 6 -PFG sp2_sp2_21 CG2 CD2 NP3 CA3 180.000 5.0 2 -PFG const_28 O4 C4 N3 C2 180.000 10.0 2 -PFG sp2_sp3_55 CD2 NP3 CA3 CB3 0.000 10.0 6 -PFG sp3_sp3_40 NP3 CA3 CB3 CG3 180.000 10.0 3 -PFG sp2_sp3_61 O13 CT3 CA3 NP3 0.000 10.0 6 -PFG sp3_sp3_49 CA3 CB3 CG3 CD3 180.000 10.0 3 -PFG sp2_sp3_68 OE3 CD3 CG3 CB3 120.000 10.0 6 -PFG sp2_sp2_25 CG3 CD3 NP4 CA4 180.000 5.0 2 -PFG const_32 O4 C4 C4A C5 0.000 10.0 2 -PFG sp2_sp3_73 CD3 NP4 CA4 CB4 0.000 10.0 6 -PFG sp3_sp3_58 NP4 CA4 CB4 CG4 180.000 10.0 3 -PFG sp2_sp3_79 O14 CT4 CA4 NP4 0.000 10.0 6 -PFG sp3_sp3_67 CA4 CB4 CG4 CD4 180.000 10.0 3 -PFG sp2_sp3_86 OE4 CD4 CG4 CB4 120.000 10.0 6 -PFG const_33 C4 C4A C8A N1 0.000 10.0 2 -PFG const_39 C4 C4A C5 C6 180.000 10.0 2 -PFG const_42 C4A C5 C6 C9 180.000 10.0 2 -PFG sp2_sp3_2 C5 C6 C9 N10 -90.000 10.0 6 -PFG const_47 C9 C6 C7 C8 180.000 10.0 2 -PFG const_49 C6 C7 C8 C8A 0.000 10.0 2 +PFG const_0 NA2 C2 N1 C8A 180.000 0.0 1 +PFG const_1 C4A C8A N1 C2 0.000 0.0 1 +PFG const_2 C7 C8 C8A N1 180.000 0.0 1 +PFG sp2_sp3_1 CP1 N10 C9 C6 120.000 20.0 6 +PFG sp2_sp3_2 C9 N10 CP1 CP2 120.000 20.0 6 +PFG sp2_sp2_1 C13 C14 N10 C9 180.000 5.0 2 +PFG const_3 C C11 C12 C13 180.000 0.0 1 +PFG const_4 C C11 C16 C15 180.000 0.0 1 +PFG sp2_sp2_2 O C C11 C12 0.000 5.0 2 +PFG const_5 C11 C12 C13 C14 0.000 0.0 1 +PFG const_6 C12 C13 C14 N10 180.000 0.0 1 +PFG sp2_sp2_3 N1 C2 NA2 HN21 180.000 5.0 2 +PFG const_7 NA2 C2 N3 C4 180.000 0.0 1 +PFG const_8 N10 C14 C15 C16 180.000 0.0 1 +PFG const_9 C14 C15 C16 C11 0.000 0.0 1 +PFG sp2_sp2_4 O C NP1 CA1 0.000 5.0 2 +PFG sp2_sp3_3 C NP1 CA1 CB1 0.000 20.0 6 +PFG sp3_sp3_1 NP1 CA1 CB1 CG1 180.000 10.0 3 +PFG sp2_sp3_4 O11 CT1 CA1 NP1 0.000 20.0 6 +PFG sp3_sp3_2 CA1 CB1 CG1 CD1 180.000 10.0 3 +PFG sp2_sp3_5 OE1 CD1 CG1 CB1 120.000 20.0 6 +PFG sp2_sp2_5 CG1 CD1 NP2 CA2 180.000 5.0 2 +PFG sp2_sp3_6 CD1 NP2 CA2 CB2 0.000 20.0 6 +PFG sp3_sp3_3 NP2 CA2 CB2 CG2 180.000 10.0 3 +PFG sp2_sp3_7 O12 CT2 CA2 NP2 0.000 20.0 6 +PFG sp3_sp3_4 CA2 CB2 CG2 CD2 180.000 10.0 3 +PFG sp2_sp3_8 OE2 CD2 CG2 CB2 120.000 20.0 6 +PFG sp2_sp2_6 CG2 CD2 NP3 CA3 180.000 5.0 2 +PFG const_10 O4 C4 N3 C2 180.000 0.0 1 +PFG sp2_sp3_9 CD2 NP3 CA3 CB3 0.000 20.0 6 +PFG sp3_sp3_5 NP3 CA3 CB3 CG3 180.000 10.0 3 +PFG sp2_sp3_10 O13 CT3 CA3 NP3 0.000 20.0 6 +PFG sp3_sp3_6 CA3 CB3 CG3 CD3 180.000 10.0 3 +PFG sp2_sp3_11 OE3 CD3 CG3 CB3 120.000 20.0 6 +PFG sp2_sp2_7 CG3 CD3 NP4 CA4 180.000 5.0 2 +PFG const_11 O4 C4 C4A C5 0.000 0.0 1 +PFG sp2_sp3_12 CD3 NP4 CA4 CB4 0.000 20.0 6 +PFG sp3_sp3_7 NP4 CA4 CB4 CG4 180.000 10.0 3 +PFG sp2_sp3_13 O14 CT4 CA4 NP4 0.000 20.0 6 +PFG sp3_sp3_8 CA4 CB4 CG4 CD4 180.000 10.0 3 +PFG sp2_sp3_14 OE4 CD4 CG4 CB4 120.000 20.0 6 +PFG const_12 C4 C4A C8A N1 0.000 0.0 1 +PFG const_13 C4 C4A C5 C6 180.000 0.0 1 +PFG const_14 C4A C5 C6 C9 180.000 0.0 1 +PFG sp2_sp3_15 C5 C6 C9 N10 -90.000 20.0 6 +PFG const_15 C9 C6 C7 C8 180.000 0.0 1 +PFG const_16 C6 C7 C8 C8A 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -486,123 +593,158 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -PFG chir_1 CA1 NP1 CT1 CB1 positive -PFG chir_2 CA2 NP2 CT2 CB2 positive -PFG chir_3 CA3 NP3 CT3 CB3 positive -PFG chir_4 CA4 NP4 CT4 CB4 negative +PFG chir_1 CA1 NP1 CT1 CB1 positive +PFG chir_2 CA2 NP2 CT2 CB2 positive +PFG chir_3 CA3 NP3 CT3 CB3 positive +PFG chir_4 CA4 NP4 CT4 CB4 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PFG plan-1 C2 0.020 -PFG plan-1 C4 0.020 -PFG plan-1 C4A 0.020 -PFG plan-1 C5 0.020 -PFG plan-1 C6 0.020 -PFG plan-1 C7 0.020 -PFG plan-1 C8 0.020 -PFG plan-1 C8A 0.020 -PFG plan-1 C9 0.020 -PFG plan-1 H5 0.020 -PFG plan-1 H7 0.020 -PFG plan-1 H8 0.020 -PFG plan-1 HN1 0.020 -PFG plan-1 N1 0.020 -PFG plan-1 N3 0.020 -PFG plan-1 NA2 0.020 -PFG plan-1 O4 0.020 -PFG plan-2 C 0.020 -PFG plan-2 C11 0.020 -PFG plan-2 C12 0.020 -PFG plan-2 C13 0.020 -PFG plan-2 C14 0.020 -PFG plan-2 C15 0.020 -PFG plan-2 C16 0.020 -PFG plan-2 H12 0.020 -PFG plan-2 H13 0.020 -PFG plan-2 H15 0.020 -PFG plan-2 H16 0.020 -PFG plan-2 N10 0.020 -PFG plan-3 C2 0.020 -PFG plan-3 HN21 0.020 -PFG plan-3 HN22 0.020 -PFG plan-3 NA2 0.020 -PFG plan-4 C14 0.020 -PFG plan-4 C9 0.020 -PFG plan-4 CP1 0.020 -PFG plan-4 N10 0.020 -PFG plan-5 C 0.020 -PFG plan-5 C11 0.020 -PFG plan-5 NP1 0.020 -PFG plan-5 O 0.020 -PFG plan-6 C 0.020 -PFG plan-6 CA1 0.020 -PFG plan-6 HNP1 0.020 -PFG plan-6 NP1 0.020 -PFG plan-7 CD1 0.020 -PFG plan-7 CG1 0.020 -PFG plan-7 NP2 0.020 -PFG plan-7 OE1 0.020 -PFG plan-8 CA1 0.020 -PFG plan-8 CT1 0.020 -PFG plan-8 O11 0.020 -PFG plan-8 O21 0.020 -PFG plan-9 CA2 0.020 -PFG plan-9 CD1 0.020 -PFG plan-9 HNP2 0.020 -PFG plan-9 NP2 0.020 -PFG plan-10 CD2 0.020 -PFG plan-10 CG2 0.020 -PFG plan-10 NP3 0.020 -PFG plan-10 OE2 0.020 -PFG plan-11 CA2 0.020 -PFG plan-11 CT2 0.020 -PFG plan-11 O12 0.020 -PFG plan-11 O22 0.020 -PFG plan-12 CA3 0.020 -PFG plan-12 CD2 0.020 -PFG plan-12 HNP3 0.020 -PFG plan-12 NP3 0.020 -PFG plan-13 CD3 0.020 -PFG plan-13 CG3 0.020 -PFG plan-13 NP4 0.020 -PFG plan-13 OE3 0.020 -PFG plan-14 CA3 0.020 -PFG plan-14 CT3 0.020 -PFG plan-14 O13 0.020 -PFG plan-14 O23 0.020 -PFG plan-15 CA4 0.020 -PFG plan-15 CD3 0.020 -PFG plan-15 HNP4 0.020 -PFG plan-15 NP4 0.020 -PFG plan-16 CD4 0.020 -PFG plan-16 CG4 0.020 -PFG plan-16 OE 0.020 -PFG plan-16 OE4 0.020 -PFG plan-17 CA4 0.020 -PFG plan-17 CT4 0.020 -PFG plan-17 O14 0.020 -PFG plan-17 O24 0.020 +PFG plan-1 C2 0.020 +PFG plan-1 C4 0.020 +PFG plan-1 C4A 0.020 +PFG plan-1 C5 0.020 +PFG plan-1 C8 0.020 +PFG plan-1 C8A 0.020 +PFG plan-1 HN1 0.020 +PFG plan-1 N1 0.020 +PFG plan-1 N3 0.020 +PFG plan-1 NA2 0.020 +PFG plan-1 O4 0.020 +PFG plan-2 C4 0.020 +PFG plan-2 C4A 0.020 +PFG plan-2 C5 0.020 +PFG plan-2 C6 0.020 +PFG plan-2 C7 0.020 +PFG plan-2 C8 0.020 +PFG plan-2 C8A 0.020 +PFG plan-2 C9 0.020 +PFG plan-2 H5 0.020 +PFG plan-2 H7 0.020 +PFG plan-2 H8 0.020 +PFG plan-2 N1 0.020 +PFG plan-3 C 0.020 +PFG plan-3 C11 0.020 +PFG plan-3 C12 0.020 +PFG plan-3 C13 0.020 +PFG plan-3 C14 0.020 +PFG plan-3 C15 0.020 +PFG plan-3 C16 0.020 +PFG plan-3 H12 0.020 +PFG plan-3 H13 0.020 +PFG plan-3 H15 0.020 +PFG plan-3 H16 0.020 +PFG plan-3 N10 0.020 +PFG plan-4 C2 0.020 +PFG plan-4 HN21 0.020 +PFG plan-4 HN22 0.020 +PFG plan-4 NA2 0.020 +PFG plan-5 C14 0.020 +PFG plan-5 C9 0.020 +PFG plan-5 CP1 0.020 +PFG plan-5 N10 0.020 +PFG plan-6 C 0.020 +PFG plan-6 C11 0.020 +PFG plan-6 NP1 0.020 +PFG plan-6 O 0.020 +PFG plan-7 C 0.020 +PFG plan-7 CA1 0.020 +PFG plan-7 HNP1 0.020 +PFG plan-7 NP1 0.020 +PFG plan-8 CD1 0.020 +PFG plan-8 CG1 0.020 +PFG plan-8 NP2 0.020 +PFG plan-8 OE1 0.020 +PFG plan-9 CA1 0.020 +PFG plan-9 CT1 0.020 +PFG plan-9 O11 0.020 +PFG plan-9 O21 0.020 +PFG plan-10 CA2 0.020 +PFG plan-10 CD1 0.020 +PFG plan-10 HNP2 0.020 +PFG plan-10 NP2 0.020 +PFG plan-11 CD2 0.020 +PFG plan-11 CG2 0.020 +PFG plan-11 NP3 0.020 +PFG plan-11 OE2 0.020 +PFG plan-12 CA2 0.020 +PFG plan-12 CT2 0.020 +PFG plan-12 O12 0.020 +PFG plan-12 O22 0.020 +PFG plan-13 CA3 0.020 +PFG plan-13 CD2 0.020 +PFG plan-13 HNP3 0.020 +PFG plan-13 NP3 0.020 +PFG plan-14 CD3 0.020 +PFG plan-14 CG3 0.020 +PFG plan-14 NP4 0.020 +PFG plan-14 OE3 0.020 +PFG plan-15 CA3 0.020 +PFG plan-15 CT3 0.020 +PFG plan-15 O13 0.020 +PFG plan-15 O23 0.020 +PFG plan-16 CA4 0.020 +PFG plan-16 CD3 0.020 +PFG plan-16 HNP4 0.020 +PFG plan-16 NP4 0.020 +PFG plan-17 CD4 0.020 +PFG plan-17 CG4 0.020 +PFG plan-17 OE 0.020 +PFG plan-17 OE4 0.020 +PFG plan-18 CA4 0.020 +PFG plan-18 CT4 0.020 +PFG plan-18 O14 0.020 +PFG plan-18 O24 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PFG ring-1 N1 YES +PFG ring-1 C2 YES +PFG ring-1 N3 YES +PFG ring-1 C4 YES +PFG ring-1 C4A YES +PFG ring-1 C8A YES +PFG ring-2 C4A YES +PFG ring-2 C5 YES +PFG ring-2 C6 YES +PFG ring-2 C7 YES +PFG ring-2 C8 YES +PFG ring-2 C8A YES +PFG ring-3 C11 YES +PFG ring-3 C12 YES +PFG ring-3 C13 YES +PFG ring-3 C14 YES +PFG ring-3 C15 YES +PFG ring-3 C16 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -PFG SMILES ACDLabs 10.04 O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)N(CC#C)Cc2ccc3NC(=NC(=O)c3c2)N)CCC(=O)O -PFG SMILES_CANONICAL CACTVS 3.341 NC1=NC(=O)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)ccc2N1 -PFG SMILES CACTVS 3.341 NC1=NC(=O)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[CH](CCC(=O)N[CH](CCC(=O)N[CH](CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)ccc2N1 -PFG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C#CC[N@](Cc1ccc2c(c1)C(=O)N=C(N2)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O -PFG SMILES "OpenEye OEToolkits" 1.5.0 C#CCN(Cc1ccc2c(c1)C(=O)N=C(N2)N)c3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O -PFG InChI InChI 1.03 InChI=1S/C39H44N8O15/c1-2-17-47(19-20-3-8-24-23(18-20)34(54)46-39(40)45-24)22-6-4-21(5-7-22)33(53)44-28(38(61)62)11-15-31(50)42-26(36(57)58)9-13-29(48)41-25(35(55)56)10-14-30(49)43-27(37(59)60)12-16-32(51)52/h1,3-8,18,25-28H,9-17,19H2,(H,41,48)(H,42,50)(H,43,49)(H,44,53)(H,51,52)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H3,40,45,46,54)/t25-,26-,27?,28-/m0/s1 -PFG InChIKey InChI 1.03 SASAWWASHFSVQE-QGMKSFRFSA-N +PFG SMILES ACDLabs 10.04 "O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)N(CC#C)Cc2ccc3NC(=NC(=O)c3c2)N)CCC(=O)O" +PFG SMILES_CANONICAL CACTVS 3.341 "NC1=NC(=O)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)ccc2N1" +PFG SMILES CACTVS 3.341 "NC1=NC(=O)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[CH](CCC(=O)N[CH](CCC(=O)N[CH](CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)ccc2N1" +PFG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C#CC[N@](Cc1ccc2c(c1)C(=O)N=C(N2)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O" +PFG SMILES "OpenEye OEToolkits" 1.5.0 "C#CCN(Cc1ccc2c(c1)C(=O)N=C(N2)N)c3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O" +PFG InChI InChI 1.03 +;InChI=1S/C39H44N8O15/c1-2-17-47(19-20-3-8-24-23(18-20)34(54)46-39(40)45-24)22-6-4-21(5-7-22)33(53)44-28(38(61)62)11-15-31(50)42-26(36(57)58)9-13-29(48)41-25(35(55)56)10-14-30(49)43-27(37(59)60)12-16-32(51)52/h1,3-8,18,25-28H,9-17,19H2,(H,41,48)(H,42,50)(H,43,49)(H,44,53)(H,51,52)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H3,40,45,46,54)/t25-,26-,27?,28-/m0/s1 +; +PFG InChIKey InChI 1.03 SASAWWASHFSVQE-QGMKSFRFSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -PFG acedrg 243 "dictionary generator" -PFG acedrg_database 11 "data source" -PFG rdkit 2017.03.2 "Chemoinformatics tool" -PFG refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PFG acedrg 326 "dictionary generator" +PFG acedrg_database 12 "data source" +PFG rdkit 2023.03.3 "Chemoinformatics tool" +PFG servalcat 0.4.120 'optimization tool' diff --git a/p/PID.cif b/p/PID.cif index 97f3840de..4cd97865b 100644 --- a/p/PID.cif +++ b/p/PID.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,224 +7,327 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PID PID PERIDININ NON-POLYMER 96 46 . -# +PID PID PERIDININ NON-POLYMER 96 46 . + data_comp_PID -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PID C1 C CT 0 59.335 87.458 28.573 -PID C2 C CH2 0 60.612 88.166 28.941 -PID C3 C CH1 0 60.404 89.589 29.433 -PID C4 C CH2 0 59.488 90.357 28.495 -PID C5 C CT 0 58.070 89.768 28.352 -PID C6 C CT 0 58.084 88.221 28.315 -PID C7 C C1 0 56.992 87.553 27.505 -PID C8 C C1 0 55.709 87.425 27.890 -PID C9 C CR5 0 54.714 86.672 27.253 -PID C10 C CR5 0 54.699 86.156 25.869 -PID C11 C CR15 0 53.492 86.277 27.815 -PID C12 C CR5 0 52.705 85.610 26.821 -PID C13 C C1 0 51.331 85.207 26.931 -PID C14 C C 0 50.623 84.393 26.107 -PID C15 C C1 0 49.247 84.319 26.245 -PID C16 C C1 0 48.279 84.305 25.251 -PID C17 C C1 0 46.893 84.301 25.321 -PID C18 C C1 0 46.011 84.168 24.257 -PID C19 C C1 0 44.624 84.221 24.293 -PID C20 C C1 0 43.707 84.006 23.271 -PID C21 C C 0 42.305 84.133 23.241 -PID C22 C C1 0 41.506 83.589 22.119 -PID C23 C CSP 0 40.203 83.503 22.128 -PID C24 C CR6 0 38.901 83.459 22.063 -PID C25 C CT 0 38.158 84.398 21.086 -PID C26 C CH2 0 36.695 84.625 21.514 -PID C27 C CH1 0 35.994 83.384 22.006 -PID C28 C CH2 0 36.724 82.830 23.206 -PID C29 C CT 0 38.146 82.389 22.884 -PID C30 C C 0 33.537 83.343 21.782 -PID C31 C CH3 0 32.303 83.913 22.394 -PID CM1 C CH3 0 59.510 86.069 28.019 -PID CM2 C CH3 0 57.486 90.403 27.082 -PID CM3 C CH3 0 57.251 90.268 29.551 -PID CM4 C CH3 0 51.254 83.569 25.009 -PID CM5 C CH3 0 41.580 84.803 24.370 -PID CM6 C CH3 0 38.848 85.772 21.017 -PID CM7 C CH3 0 38.179 83.798 19.671 -PID CM8 C CH3 0 38.856 82.019 24.179 -PID O1 O O2 0 58.307 87.575 29.594 -PID O2 O OH1 0 61.665 90.255 29.529 -PID O3 O O 0 55.463 86.276 24.950 -PID O4 O O2 0 53.543 85.386 25.727 -PID O5 O OH1 0 38.001 81.200 22.073 -PID O6 O O2 0 34.653 83.744 22.473 -PID O7 O O 0 33.559 82.628 20.822 -PID H21 H H 0 61.064 87.654 29.638 -PID H22A H H 0 61.197 88.182 28.160 -PID H3 H H 0 59.996 89.560 30.332 -PID H41 H H 0 59.901 90.382 27.605 -PID H42 H H 0 59.411 91.283 28.811 -PID H7 H H 0 57.241 87.173 26.678 -PID H8 H H 0 55.447 87.853 28.688 -PID H11 H H 0 53.235 86.431 28.712 -PID H13 H H 0 50.868 85.559 27.672 -PID H15 H H 0 48.916 84.296 27.128 -PID H16 H H 0 48.621 84.286 24.373 -PID H17 H H 0 46.511 84.391 26.179 -PID H18 H H 0 46.400 84.021 23.410 -PID H19 H H 0 44.264 84.434 25.136 -PID H20 H H 0 44.104 83.700 22.472 -PID H22 H H 0 41.974 83.285 21.350 -PID H261 H H 0 36.192 84.990 20.746 -PID H262 H H 0 36.676 85.303 22.232 -PID H27 H H 0 35.954 82.700 21.283 -PID H281 H H 0 36.219 82.061 23.563 -PID H282 H H 0 36.755 83.523 23.909 -PID H311 H H 0 32.541 84.542 23.095 -PID H312 H H 0 31.769 83.196 22.773 -PID H313 H H 0 31.787 84.372 21.712 -PID HM11 H H 0 58.818 85.498 28.363 -PID HM12 H H 0 60.368 85.723 28.279 -PID HM13 H H 0 59.455 86.097 27.060 -PID HM21 H H 0 57.887 89.996 26.296 -PID HM22 H H 0 57.672 91.356 27.077 -PID HM23 H H 0 56.525 90.268 27.059 -PID HM31 H H 0 57.154 91.233 29.501 -PID HM32 H H 0 57.701 90.036 30.378 -PID HM33 H H 0 56.370 89.860 29.541 -PID HM41 H H 0 52.082 83.181 25.329 -PID HM42 H H 0 51.440 84.134 24.244 -PID HM43 H H 0 50.653 82.857 24.742 -PID HM51 H H 0 42.188 85.372 24.863 -PID HM52 H H 0 41.216 84.131 24.965 -PID HM53 H H 0 40.859 85.347 24.020 -PID HM61 H H 0 38.260 86.410 20.582 -PID HM62 H H 0 39.674 85.703 20.509 -PID HM63 H H 0 39.048 86.084 21.915 -PID HM71 H H 0 37.556 83.056 19.619 -PID HM72 H H 0 39.073 83.480 19.464 -PID HM73 H H 0 37.923 84.476 19.024 -PID HM81 H H 0 38.255 81.506 24.744 -PID HM82 H H 0 39.124 82.827 24.647 -PID HM83 H H 0 39.642 81.484 23.980 -PID HO2 H H 0 62.017 90.323 28.766 -PID HO5 H H 0 37.715 80.561 22.555 +PID C1 C1 C CT 0 59.444 87.563 28.577 +PID C2 C2 C CH2 0 60.714 88.333 28.876 +PID C3 C3 C CH1 0 60.506 89.694 29.526 +PID C4 C4 C CH2 0 59.497 90.533 28.740 +PID C5 C5 C CT 0 58.125 89.891 28.390 +PID C6 C6 C CT 0 58.170 88.326 28.337 +PID C7 C7 C C1 0 57.075 87.649 27.522 +PID C8 C8 C C1 0 55.869 87.247 27.978 +PID C9 C9 C CR5 0 54.812 86.684 27.267 +PID C10 C10 C CR5 0 54.750 86.373 25.819 +PID C11 C11 C CR15 0 53.558 86.294 27.788 +PID C12 C12 C CR5 0 52.763 85.727 26.734 +PID C13 C13 C C1 0 51.467 85.255 26.868 +PID C14 C14 C C 0 50.717 84.445 26.082 +PID C15 C15 C C1 0 49.311 84.511 26.031 +PID C16 C16 C C1 0 48.320 83.884 25.227 +PID C17 C17 C C1 0 46.955 84.149 25.247 +PID C18 C18 C C1 0 45.974 83.647 24.399 +PID C19 C19 C C1 0 44.618 83.949 24.393 +PID C20 C20 C C1 0 43.653 83.483 23.465 +PID C21 C21 C C 0 42.242 83.746 23.405 +PID C22 C22 C C1 0 41.449 83.136 22.300 +PID C23 C23 C CSP 0 40.149 83.203 22.191 +PID C24 C24 C CR6 0 38.847 83.272 22.124 +PID C25 C25 C CT 0 38.185 84.302 21.169 +PID C26 C26 C CH2 0 36.698 84.557 21.527 +PID C27 C27 C CH1 0 35.923 83.342 21.998 +PID C28 C28 C CH2 0 36.595 82.719 23.201 +PID C29 C29 C CT 0 38.018 82.232 22.923 +PID C30 C30 C C 0 33.525 83.725 21.602 +PID C31 C31 C CH3 0 32.278 84.117 22.321 +PID CM1 CM1 C CH3 0 59.678 86.130 28.154 +PID CM2 CM2 C CH3 0 57.701 90.524 27.045 +PID CM3 CM3 C CH3 0 57.083 90.330 29.444 +PID CM4 CM4 C CH3 0 51.388 83.470 25.141 +PID CM5 CM5 C CH3 0 41.464 84.620 24.377 +PID CM6 CM6 C CH3 0 38.920 85.664 21.246 +PID CM7 CM7 C CH3 0 38.299 83.780 19.716 +PID CM8 CM8 C CH3 0 38.683 81.827 24.240 +PID O1 O1 O O2 0 58.420 87.661 29.604 +PID O2 O2 O OH1 0 61.778 90.358 29.615 +PID O3 O3 O O 0 55.545 86.524 24.931 +PID O4 O4 O O 0 53.487 85.807 25.547 +PID O5 O5 O OH1 0 37.871 81.047 22.100 +PID O6 O6 O O 0 34.586 83.738 22.447 +PID O7 O7 O O 0 33.581 83.434 20.440 +PID H21 H21 H H 0 61.215 88.465 28.017 +PID H22A H22A H H 0 61.291 87.782 29.482 +PID H3 H3 H H 0 60.163 89.555 30.440 +PID H41 H41 H H 0 59.932 90.800 27.902 +PID H42 H42 H H 0 59.333 91.358 29.244 +PID H7 H7 H H 0 57.298 87.495 26.619 +PID H8 H8 H H 0 55.714 87.379 28.900 +PID H11 H11 H H 0 53.287 86.383 28.689 +PID H13 H13 H H 0 51.078 85.474 27.692 +PID H15 H15 H H 0 48.966 85.107 26.685 +PID H16 H16 H H 0 48.585 83.214 24.617 +PID H17 H17 H H 0 46.658 84.743 25.919 +PID H18 H18 H H 0 46.265 83.024 23.750 +PID H19 H19 H H 0 44.335 84.523 25.086 +PID H20 H20 H H 0 43.981 82.912 22.783 +PID H22 H22 H H 0 41.921 82.665 21.623 +PID H261 H261 H H 0 36.235 84.935 20.739 +PID H262 H262 H H 0 36.651 85.241 22.240 +PID H27 H27 H H 0 35.859 82.669 21.264 +PID H281 H281 H H 0 36.048 81.955 23.505 +PID H282 H282 H H 0 36.610 83.380 23.935 +PID H311 H311 H H 0 32.488 84.376 23.231 +PID H312 H312 H H 0 31.664 83.367 22.335 +PID H313 H313 H H 0 31.862 84.862 21.863 +PID HM11 HM11 H H 0 58.848 85.640 28.164 +PID HM12 HM12 H H 0 60.291 85.704 28.767 +PID HM13 HM13 H H 0 60.050 86.113 27.264 +PID HM21 HM21 H H 0 58.260 90.173 26.329 +PID HM22 HM22 H H 0 57.801 91.493 27.081 +PID HM23 HM23 H H 0 56.771 90.315 26.850 +PID HM31 HM31 H H 0 57.347 90.003 30.322 +PID HM32 HM32 H H 0 56.210 89.961 29.220 +PID HM33 HM33 H H 0 57.018 91.302 29.474 +PID HM41 HM41 H H 0 51.288 83.779 24.229 +PID HM42 HM42 H H 0 50.978 82.596 25.230 +PID HM43 HM43 H H 0 52.331 83.388 25.351 +PID HM51 HM51 H H 0 40.805 84.082 24.842 +PID HM52 HM52 H H 0 41.014 85.327 23.891 +PID HM53 HM53 H H 0 42.061 85.016 25.026 +PID HM61 HM61 H H 0 38.953 85.965 22.169 +PID HM62 HM62 H H 0 38.453 86.329 20.710 +PID HM63 HM63 H H 0 39.828 85.578 20.911 +PID HM71 HM71 H H 0 37.854 82.921 19.639 +PID HM72 HM72 H H 0 39.234 83.668 19.478 +PID HM73 HM73 H H 0 37.886 84.408 19.098 +PID HM81 HM81 H H 0 38.902 82.623 24.751 +PID HM82 HM82 H H 0 39.497 81.331 24.056 +PID HM83 HM83 H H 0 38.082 81.266 24.758 +PID HO2 HO2 H H 0 61.715 91.070 30.061 +PID HO5 HO5 H H 0 37.522 80.385 22.509 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PID C1 C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(CH3){1|H<1>,1|O<2>,3|C<4>} +PID C2 C[6](C[3,6]C[3,6]O[3]C)(C[6]C[6]HO)(H)2{1|C<3>,1|C<4>,2|H<1>} +PID C3 C[6](C[6]C[3,6]HH)(C[6]C[6]HH)(OH)(H){1|O<2>,4|C<4>} +PID C4 C[6](C[6]C[3,6]CC)(C[6]C[6]HO)(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>} +PID C5 C[6](C[3,6]C[3,6]O[3]C)(C[6]C[6]HH)(CH3)2{1|H<1>,1|O<2>,2|C<4>} +PID C6 C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CC)(O[3]C[3,6])(CCH){1|C<4>,4|H<1>} +PID C7 C(C[3,6]C[3,6]C[6]O[3])(CC[5]H)(H) +PID C8 C(C[5]C[5]2)(CC[3,6]H)(H) +PID C9 C[5](C[5]C[5]H)(C[5]O[5]O)(CCH){1|C<3>} +PID C10 C[5](C[5]C[5]C)(O[5]C[5])(O){1|C<3>,1|H<1>} +PID C11 C[5](C[5]C[5]C)(C[5]O[5]C)(H){1|O<1>} +PID C12 C[5](C[5]C[5]H)(O[5]C[5])(CCH){1|C<3>,1|O<1>} +PID C13 C(C[5]C[5]O[5])(CCC)(H) +PID C14 C(CC[5]H)(CH3)(CCH) +PID C15 C(CCC)(CCH)(H) +PID C16 C(CCH)2(H) +PID C17 C(CCH)2(H) +PID C18 C(CCH)2(H) +PID C19 C(CCH)2(H) +PID C20 C(CCC)(CCH)(H) +PID C21 C(CH3)(CCH)2 +PID C22 C(CC[6])(CCC)(H) +PID C23 C(C[6]C[6]2)(CCH) +PID C24 C[6](C[6]C[6]CC)(C[6]C[6]CO)(CC){1|C<4>,4|H<1>} +PID C25 C[6](C[6]C[6]HH)(C[6]C[6]C)(CH3)2{1|H<1>,2|C<4>,2|O<2>} +PID C26 C[6](C[6]C[6]CC)(C[6]C[6]HO)(H)2{1|C<2>,1|C<4>,2|H<1>} +PID C27 C[6](C[6]C[6]HH)2(OC)(H){1|C<3>,1|O<2>,3|C<4>} +PID C28 C[6](C[6]C[6]CO)(C[6]C[6]HO)(H)2{1|C<2>,1|C<4>,2|H<1>} +PID C29 C[6](C[6]C[6]HH)(C[6]C[6]C)(CH3)(OH){1|H<1>,1|O<2>,3|C<4>} +PID C30 C(OC[6])(CH3)(O) +PID C31 C(COO)(H)3 +PID CM1 C(C[3,6]C[3,6]C[6]O[3])(H)3 +PID CM2 C(C[6]C[3,6]C[6]C)(H)3 +PID CM3 C(C[6]C[3,6]C[6]C)(H)3 +PID CM4 C(CCC)(H)3 +PID CM5 C(CCC)(H)3 +PID CM6 C(C[6]C[6]2C)(H)3 +PID CM7 C(C[6]C[6]2C)(H)3 +PID CM8 C(C[6]C[6]2O)(H)3 +PID O1 O[3](C[3,6]C[3,6]C[6]C)2{2|H<1>,4|C<4>} +PID O2 O(C[6]C[6]2H)(H) +PID O3 O(C[5]C[5]O[5]) +PID O4 O[5](C[5]C[5]C)(C[5]C[5]O){1|C<3>,1|H<1>} +PID O5 O(C[6]C[6]2C)(H) +PID O6 O(C[6]C[6]2H)(CCO) +PID O7 O(CCO) +PID H21 H(C[6]C[3,6]C[6]H) +PID H22A H(C[6]C[3,6]C[6]H) +PID H3 H(C[6]C[6]2O) +PID H41 H(C[6]C[6]2H) +PID H42 H(C[6]C[6]2H) +PID H7 H(CC[3,6]C) +PID H8 H(CC[5]C) +PID H11 H(C[5]C[5]2) +PID H13 H(CC[5]C) +PID H15 H(CCC) +PID H16 H(CCC) +PID H17 H(CCC) +PID H18 H(CCC) +PID H19 H(CCC) +PID H20 H(CCC) +PID H22 H(CCC) +PID H261 H(C[6]C[6]2H) +PID H262 H(C[6]C[6]2H) +PID H27 H(C[6]C[6]2O) +PID H281 H(C[6]C[6]2H) +PID H282 H(C[6]C[6]2H) +PID H311 H(CCHH) +PID H312 H(CCHH) +PID H313 H(CCHH) +PID HM11 H(CC[3,6]HH) +PID HM12 H(CC[3,6]HH) +PID HM13 H(CC[3,6]HH) +PID HM21 H(CC[6]HH) +PID HM22 H(CC[6]HH) +PID HM23 H(CC[6]HH) +PID HM31 H(CC[6]HH) +PID HM32 H(CC[6]HH) +PID HM33 H(CC[6]HH) +PID HM41 H(CCHH) +PID HM42 H(CCHH) +PID HM43 H(CCHH) +PID HM51 H(CCHH) +PID HM52 H(CCHH) +PID HM53 H(CCHH) +PID HM61 H(CC[6]HH) +PID HM62 H(CC[6]HH) +PID HM63 H(CC[6]HH) +PID HM71 H(CC[6]HH) +PID HM72 H(CC[6]HH) +PID HM73 H(CC[6]HH) +PID HM81 H(CC[6]HH) +PID HM82 H(CC[6]HH) +PID HM83 H(CC[6]HH) +PID HO2 H(OC[6]) +PID HO5 H(OC[6]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PID C1 C2 SINGLE n 1.501 0.0110 1.501 0.0110 -PID C1 C6 SINGLE n 1.477 0.0166 1.477 0.0166 -PID C1 CM1 SINGLE n 1.504 0.0100 1.504 0.0100 -PID C1 O1 SINGLE n 1.455 0.0103 1.455 0.0103 -PID C2 C3 SINGLE n 1.517 0.0108 1.517 0.0108 -PID C3 C4 SINGLE n 1.516 0.0124 1.516 0.0124 -PID C3 O2 SINGLE n 1.428 0.0123 1.428 0.0123 -PID C4 C5 SINGLE n 1.536 0.0100 1.536 0.0100 -PID C5 C6 SINGLE n 1.533 0.0125 1.533 0.0125 -PID C5 CM2 SINGLE n 1.532 0.0100 1.532 0.0100 -PID C5 CM3 SINGLE n 1.532 0.0100 1.532 0.0100 -PID C6 C7 SINGLE n 1.509 0.0148 1.509 0.0148 -PID C6 O1 SINGLE n 1.447 0.0120 1.447 0.0120 -PID C7 C8 DOUBLE n 1.340 0.0200 1.340 0.0200 -PID C8 C9 SINGLE n 1.396 0.0200 1.396 0.0200 -PID C9 C10 SINGLE n 1.479 0.0155 1.479 0.0155 -PID C9 C11 DOUBLE n 1.415 0.0200 1.415 0.0200 -PID C10 O3 DOUBLE n 1.201 0.0127 1.201 0.0127 -PID C10 O4 SINGLE n 1.394 0.0104 1.394 0.0104 -PID C11 C12 SINGLE n 1.434 0.0200 1.434 0.0200 -PID C12 C13 DOUBLE n 1.428 0.0200 1.428 0.0200 -PID C12 O4 SINGLE n 1.392 0.0117 1.392 0.0117 -PID C13 C14 SINGLE n 1.343 0.0200 1.343 0.0200 -PID C14 C15 DOUBLE n 1.375 0.0200 1.375 0.0200 -PID C14 CM4 SINGLE n 1.508 0.0100 1.508 0.0100 -PID C15 C16 SINGLE n 1.385 0.0200 1.385 0.0200 -PID C16 C17 DOUBLE n 1.391 0.0200 1.391 0.0200 -PID C17 C18 SINGLE n 1.391 0.0200 1.391 0.0200 -PID C18 C19 DOUBLE n 1.391 0.0200 1.391 0.0200 -PID C19 C20 SINGLE n 1.385 0.0200 1.385 0.0200 -PID C20 C21 DOUBLE n 1.398 0.0200 1.398 0.0200 -PID C21 C22 SINGLE n 1.471 0.0200 1.471 0.0200 -PID C21 CM5 SINGLE n 1.483 0.0200 1.483 0.0200 -PID C22 C23 DOUBLE n 1.305 0.0100 1.305 0.0100 -PID C23 C24 DOUBLE n 1.301 0.0100 1.301 0.0100 -PID C24 C25 SINGLE n 1.534 0.0100 1.534 0.0100 -PID C24 C29 SINGLE n 1.534 0.0100 1.534 0.0100 -PID C25 C26 SINGLE n 1.536 0.0100 1.536 0.0100 -PID C25 CM6 SINGLE n 1.535 0.0109 1.535 0.0109 -PID C25 CM7 SINGLE n 1.535 0.0109 1.535 0.0109 -PID C26 C27 SINGLE n 1.511 0.0139 1.511 0.0139 -PID C27 C28 SINGLE n 1.513 0.0100 1.513 0.0100 -PID C27 O6 SINGLE n 1.460 0.0100 1.460 0.0100 -PID C28 C29 SINGLE n 1.520 0.0100 1.520 0.0100 -PID C29 CM8 SINGLE n 1.519 0.0100 1.519 0.0100 -PID C29 O5 SINGLE n 1.445 0.0100 1.445 0.0100 -PID C30 C31 SINGLE n 1.490 0.0100 1.490 0.0100 -PID C30 O6 SINGLE n 1.350 0.0200 1.350 0.0200 -PID C30 O7 DOUBLE n 1.196 0.0100 1.196 0.0100 -PID C2 H21 SINGLE n 1.089 0.0100 0.976 0.0112 -PID C2 H22A SINGLE n 1.089 0.0100 0.976 0.0112 -PID C3 H3 SINGLE n 1.089 0.0100 0.989 0.0181 -PID C4 H41 SINGLE n 1.089 0.0100 0.981 0.0147 -PID C4 H42 SINGLE n 1.089 0.0100 0.981 0.0147 -PID C7 H7 SINGLE n 1.082 0.0130 0.946 0.0200 -PID C8 H8 SINGLE n 1.082 0.0130 0.943 0.0200 -PID C11 H11 SINGLE n 1.082 0.0130 0.946 0.0153 -PID C13 H13 SINGLE n 1.082 0.0130 0.942 0.0152 -PID C15 H15 SINGLE n 1.082 0.0130 0.943 0.0196 -PID C16 H16 SINGLE n 1.082 0.0130 0.943 0.0196 -PID C17 H17 SINGLE n 1.082 0.0130 0.943 0.0196 -PID C18 H18 SINGLE n 1.082 0.0130 0.943 0.0196 -PID C19 H19 SINGLE n 1.082 0.0130 0.943 0.0196 -PID C20 H20 SINGLE n 1.082 0.0130 0.943 0.0196 -PID C22 H22 SINGLE n 1.082 0.0130 0.950 0.0100 -PID C26 H261 SINGLE n 1.089 0.0100 0.988 0.0100 -PID C26 H262 SINGLE n 1.089 0.0100 0.988 0.0100 -PID C27 H27 SINGLE n 1.089 0.0100 0.997 0.0100 -PID C28 H281 SINGLE n 1.089 0.0100 0.987 0.0100 -PID C28 H282 SINGLE n 1.089 0.0100 0.987 0.0100 -PID C31 H311 SINGLE n 1.089 0.0100 0.971 0.0140 -PID C31 H312 SINGLE n 1.089 0.0100 0.971 0.0140 -PID C31 H313 SINGLE n 1.089 0.0100 0.971 0.0140 -PID CM1 HM11 SINGLE n 1.089 0.0100 0.961 0.0100 -PID CM1 HM12 SINGLE n 1.089 0.0100 0.961 0.0100 -PID CM1 HM13 SINGLE n 1.089 0.0100 0.961 0.0100 -PID CM2 HM21 SINGLE n 1.089 0.0100 0.971 0.0171 -PID CM2 HM22 SINGLE n 1.089 0.0100 0.971 0.0171 -PID CM2 HM23 SINGLE n 1.089 0.0100 0.971 0.0171 -PID CM3 HM31 SINGLE n 1.089 0.0100 0.971 0.0171 -PID CM3 HM32 SINGLE n 1.089 0.0100 0.971 0.0171 -PID CM3 HM33 SINGLE n 1.089 0.0100 0.971 0.0171 -PID CM4 HM41 SINGLE n 1.089 0.0100 0.969 0.0177 -PID CM4 HM42 SINGLE n 1.089 0.0100 0.969 0.0177 -PID CM4 HM43 SINGLE n 1.089 0.0100 0.969 0.0177 -PID CM5 HM51 SINGLE n 1.089 0.0100 0.969 0.0177 -PID CM5 HM52 SINGLE n 1.089 0.0100 0.969 0.0177 -PID CM5 HM53 SINGLE n 1.089 0.0100 0.969 0.0177 -PID CM6 HM61 SINGLE n 1.089 0.0100 0.971 0.0163 -PID CM6 HM62 SINGLE n 1.089 0.0100 0.971 0.0163 -PID CM6 HM63 SINGLE n 1.089 0.0100 0.971 0.0163 -PID CM7 HM71 SINGLE n 1.089 0.0100 0.971 0.0163 -PID CM7 HM72 SINGLE n 1.089 0.0100 0.971 0.0163 -PID CM7 HM73 SINGLE n 1.089 0.0100 0.971 0.0163 -PID CM8 HM81 SINGLE n 1.089 0.0100 0.971 0.0163 -PID CM8 HM82 SINGLE n 1.089 0.0100 0.971 0.0163 -PID CM8 HM83 SINGLE n 1.089 0.0100 0.971 0.0163 -PID O2 HO2 SINGLE n 0.970 0.0120 0.841 0.0200 -PID O5 HO5 SINGLE n 0.970 0.0120 0.848 0.0200 +PID C1 C2 SINGLE n 1.508 0.0100 1.508 0.0100 +PID C1 C6 SINGLE n 1.476 0.0189 1.476 0.0189 +PID C1 CM1 SINGLE n 1.505 0.0100 1.505 0.0100 +PID C1 O1 SINGLE n 1.456 0.0125 1.456 0.0125 +PID C2 C3 SINGLE n 1.518 0.0109 1.518 0.0109 +PID C3 C4 SINGLE n 1.525 0.0100 1.525 0.0100 +PID C3 O2 SINGLE n 1.435 0.0119 1.435 0.0119 +PID C4 C5 SINGLE n 1.535 0.0100 1.535 0.0100 +PID C5 C6 SINGLE n 1.524 0.0147 1.524 0.0147 +PID C5 CM2 SINGLE n 1.532 0.0100 1.532 0.0100 +PID C5 CM3 SINGLE n 1.532 0.0100 1.532 0.0100 +PID C6 C7 SINGLE n 1.509 0.0148 1.509 0.0148 +PID C6 O1 SINGLE n 1.447 0.0132 1.447 0.0132 +PID C7 C8 DOUBLE n 1.343 0.0200 1.343 0.0200 +PID C8 C9 SINGLE n 1.388 0.0200 1.388 0.0200 +PID C9 C10 SINGLE n 1.477 0.0190 1.477 0.0190 +PID C9 C11 DOUBLE n 1.413 0.0200 1.413 0.0200 +PID C10 O3 DOUBLE n 1.202 0.0118 1.202 0.0118 +PID C10 O4 SINGLE n 1.418 0.0177 1.418 0.0177 +PID C11 C12 SINGLE n 1.436 0.0200 1.436 0.0200 +PID C12 C13 DOUBLE n 1.374 0.0200 1.374 0.0200 +PID C12 O4 SINGLE n 1.392 0.0108 1.392 0.0108 +PID C13 C14 SINGLE n 1.347 0.0100 1.347 0.0100 +PID C14 C15 DOUBLE n 1.379 0.0200 1.379 0.0200 +PID C14 CM4 SINGLE n 1.503 0.0100 1.503 0.0100 +PID C15 C16 SINGLE n 1.409 0.0200 1.409 0.0200 +PID C16 C17 DOUBLE n 1.394 0.0200 1.394 0.0200 +PID C17 C18 SINGLE n 1.394 0.0200 1.394 0.0200 +PID C18 C19 DOUBLE n 1.394 0.0200 1.394 0.0200 +PID C19 C20 SINGLE n 1.409 0.0200 1.409 0.0200 +PID C20 C21 DOUBLE n 1.414 0.0200 1.414 0.0200 +PID C21 C22 SINGLE n 1.474 0.0200 1.474 0.0200 +PID C21 CM5 SINGLE n 1.495 0.0200 1.495 0.0200 +PID C22 C23 DOUBLE n 1.305 0.0100 1.305 0.0100 +PID C23 C24 DOUBLE n 1.301 0.0100 1.301 0.0100 +PID C24 C25 SINGLE n 1.534 0.0100 1.534 0.0100 +PID C24 C29 SINGLE n 1.534 0.0100 1.534 0.0100 +PID C25 C26 SINGLE n 1.536 0.0100 1.536 0.0100 +PID C25 CM6 SINGLE n 1.535 0.0109 1.535 0.0109 +PID C25 CM7 SINGLE n 1.535 0.0109 1.535 0.0109 +PID C26 C27 SINGLE n 1.511 0.0139 1.511 0.0139 +PID C27 C28 SINGLE n 1.513 0.0100 1.513 0.0100 +PID C27 O6 SINGLE n 1.460 0.0100 1.460 0.0100 +PID C28 C29 SINGLE n 1.520 0.0100 1.520 0.0100 +PID C29 CM8 SINGLE n 1.519 0.0100 1.519 0.0100 +PID C29 O5 SINGLE n 1.445 0.0100 1.445 0.0100 +PID C30 C31 SINGLE n 1.490 0.0111 1.490 0.0111 +PID C30 O6 SINGLE n 1.346 0.0122 1.346 0.0122 +PID C30 O7 DOUBLE n 1.197 0.0111 1.197 0.0111 +PID C2 H21 SINGLE n 1.092 0.0100 1.001 0.0200 +PID C2 H22A SINGLE n 1.092 0.0100 1.001 0.0200 +PID C3 H3 SINGLE n 1.092 0.0100 0.986 0.0200 +PID C4 H41 SINGLE n 1.092 0.0100 0.980 0.0124 +PID C4 H42 SINGLE n 1.092 0.0100 0.980 0.0124 +PID C7 H7 SINGLE n 1.085 0.0150 0.945 0.0200 +PID C8 H8 SINGLE n 1.085 0.0150 0.943 0.0200 +PID C11 H11 SINGLE n 1.085 0.0150 0.945 0.0200 +PID C13 H13 SINGLE n 1.085 0.0150 0.937 0.0148 +PID C15 H15 SINGLE n 1.085 0.0150 0.946 0.0200 +PID C16 H16 SINGLE n 1.085 0.0150 0.944 0.0178 +PID C17 H17 SINGLE n 1.085 0.0150 0.944 0.0178 +PID C18 H18 SINGLE n 1.085 0.0150 0.944 0.0178 +PID C19 H19 SINGLE n 1.085 0.0150 0.944 0.0178 +PID C20 H20 SINGLE n 1.085 0.0150 0.946 0.0200 +PID C22 H22 SINGLE n 1.085 0.0150 0.950 0.0100 +PID C26 H261 SINGLE n 1.092 0.0100 0.988 0.0100 +PID C26 H262 SINGLE n 1.092 0.0100 0.988 0.0100 +PID C27 H27 SINGLE n 1.092 0.0100 0.997 0.0100 +PID C28 H281 SINGLE n 1.092 0.0100 0.987 0.0100 +PID C28 H282 SINGLE n 1.092 0.0100 0.987 0.0100 +PID C31 H311 SINGLE n 1.092 0.0100 0.969 0.0158 +PID C31 H312 SINGLE n 1.092 0.0100 0.969 0.0158 +PID C31 H313 SINGLE n 1.092 0.0100 0.969 0.0158 +PID CM1 HM11 SINGLE n 1.092 0.0100 0.965 0.0104 +PID CM1 HM12 SINGLE n 1.092 0.0100 0.965 0.0104 +PID CM1 HM13 SINGLE n 1.092 0.0100 0.965 0.0104 +PID CM2 HM21 SINGLE n 1.092 0.0100 0.972 0.0162 +PID CM2 HM22 SINGLE n 1.092 0.0100 0.972 0.0162 +PID CM2 HM23 SINGLE n 1.092 0.0100 0.972 0.0162 +PID CM3 HM31 SINGLE n 1.092 0.0100 0.972 0.0162 +PID CM3 HM32 SINGLE n 1.092 0.0100 0.972 0.0162 +PID CM3 HM33 SINGLE n 1.092 0.0100 0.972 0.0162 +PID CM4 HM41 SINGLE n 1.092 0.0100 0.969 0.0173 +PID CM4 HM42 SINGLE n 1.092 0.0100 0.969 0.0173 +PID CM4 HM43 SINGLE n 1.092 0.0100 0.969 0.0173 +PID CM5 HM51 SINGLE n 1.092 0.0100 0.969 0.0173 +PID CM5 HM52 SINGLE n 1.092 0.0100 0.969 0.0173 +PID CM5 HM53 SINGLE n 1.092 0.0100 0.969 0.0173 +PID CM6 HM61 SINGLE n 1.092 0.0100 0.970 0.0184 +PID CM6 HM62 SINGLE n 1.092 0.0100 0.970 0.0184 +PID CM6 HM63 SINGLE n 1.092 0.0100 0.970 0.0184 +PID CM7 HM71 SINGLE n 1.092 0.0100 0.970 0.0184 +PID CM7 HM72 SINGLE n 1.092 0.0100 0.970 0.0184 +PID CM7 HM73 SINGLE n 1.092 0.0100 0.970 0.0184 +PID CM8 HM81 SINGLE n 1.092 0.0100 0.970 0.0184 +PID CM8 HM82 SINGLE n 1.092 0.0100 0.970 0.0184 +PID CM8 HM83 SINGLE n 1.092 0.0100 0.970 0.0184 +PID O2 HO2 SINGLE n 0.972 0.0180 0.840 0.0200 +PID O5 HO5 SINGLE n 0.972 0.0180 0.845 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -233,186 +335,187 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PID C2 C1 C6 119.493 2.89 -PID C2 C1 CM1 115.711 1.50 -PID C2 C1 O1 113.027 1.50 -PID C6 C1 CM1 119.984 1.83 -PID C6 C1 O1 59.525 1.50 -PID CM1 C1 O1 114.776 1.50 -PID C1 C2 C3 111.906 2.44 -PID C1 C2 H21 109.044 1.50 -PID C1 C2 H22A 109.044 1.50 -PID C3 C2 H21 109.154 1.50 -PID C3 C2 H22A 109.154 1.50 -PID H21 C2 H22A 107.919 1.50 -PID C2 C3 C4 110.851 1.50 -PID C2 C3 O2 109.700 2.02 -PID C2 C3 H3 109.090 1.50 -PID C4 C3 O2 109.687 1.93 -PID C4 C3 H3 109.129 1.50 -PID O2 C3 H3 108.790 1.50 -PID C3 C4 C5 114.154 1.50 -PID C3 C4 H41 109.270 1.50 -PID C3 C4 H42 109.270 1.50 -PID C5 C4 H41 108.400 1.50 -PID C5 C4 H42 108.400 1.50 -PID H41 C4 H42 108.019 1.50 -PID C4 C5 C6 111.906 2.44 -PID C4 C5 CM2 109.028 3.00 -PID C4 C5 CM3 109.028 3.00 -PID C6 C5 CM2 112.151 3.00 -PID C6 C5 CM3 112.151 3.00 -PID CM2 C5 CM3 109.605 1.50 -PID C1 C6 C5 119.493 2.89 -PID C1 C6 C7 118.623 1.91 -PID C1 C6 O1 59.525 1.50 -PID C5 C6 C7 115.541 2.76 -PID C5 C6 O1 115.323 1.82 -PID C7 C6 O1 115.167 2.61 -PID C6 C7 C8 124.740 3.00 -PID C6 C7 H7 117.647 1.50 -PID C8 C7 H7 117.613 1.97 -PID C7 C8 C9 125.959 2.38 -PID C7 C8 H8 117.929 2.03 -PID C9 C8 H8 116.112 1.50 -PID C8 C9 C10 125.178 3.00 -PID C8 C9 C11 126.160 1.50 -PID C10 C9 C11 108.662 2.13 -PID C9 C10 O3 132.296 1.50 -PID C9 C10 O4 107.234 1.50 -PID O3 C10 O4 120.470 1.50 -PID C9 C11 C12 110.103 1.50 -PID C9 C11 H11 124.488 1.50 -PID C12 C11 H11 125.409 1.50 -PID C11 C12 C13 129.093 3.00 -PID C11 C12 O4 106.477 1.50 -PID C13 C12 O4 124.430 3.00 -PID C12 C13 C14 125.498 3.00 -PID C12 C13 H13 117.369 2.05 -PID C14 C13 H13 117.133 1.50 -PID C13 C14 C15 121.368 3.00 -PID C13 C14 CM4 121.381 3.00 -PID C15 C14 CM4 117.251 1.98 -PID C14 C15 C16 127.657 2.42 -PID C14 C15 H15 116.539 1.90 -PID C16 C15 H15 115.804 2.90 -PID C15 C16 C17 131.161 3.00 -PID C15 C16 H16 114.236 2.93 -PID C17 C16 H16 114.602 1.85 -PID C16 C17 C18 127.252 3.00 -PID C16 C17 H17 116.374 1.85 -PID C18 C17 H17 116.374 1.85 -PID C17 C18 C19 127.252 3.00 -PID C17 C18 H18 116.374 1.85 -PID C19 C18 H18 116.374 1.85 -PID C18 C19 C20 131.162 3.00 -PID C18 C19 H19 114.603 1.85 -PID C20 C19 H19 114.236 2.93 -PID C19 C20 C21 128.593 1.85 -PID C19 C20 H20 115.376 2.90 -PID C21 C20 H20 116.030 1.50 -PID C20 C21 C22 125.048 3.00 -PID C20 C21 CM5 118.678 1.50 -PID C22 C21 CM5 116.274 1.86 -PID C21 C22 C23 121.444 2.85 -PID C21 C22 H22 119.042 1.71 -PID C23 C22 H22 119.514 1.50 -PID C22 C23 C24 177.212 1.50 -PID C23 C24 C25 121.146 1.50 -PID C23 C24 C29 120.069 1.50 -PID C25 C24 C29 118.785 1.50 -PID C24 C25 C26 109.048 1.50 -PID C24 C25 CM6 110.466 1.50 -PID C24 C25 CM7 110.466 1.50 -PID C26 C25 CM6 109.331 1.50 -PID C26 C25 CM7 109.331 1.50 -PID CM6 C25 CM7 108.431 1.50 -PID C25 C26 C27 113.614 1.50 -PID C25 C26 H261 108.850 1.50 -PID C25 C26 H262 108.850 1.50 -PID C27 C26 H261 108.867 1.50 -PID C27 C26 H262 108.867 1.50 -PID H261 C26 H262 107.757 1.50 -PID C26 C27 C28 111.224 1.50 -PID C26 C27 O6 108.654 2.12 -PID C26 C27 H27 110.176 1.50 -PID C28 C27 O6 106.318 1.50 -PID C28 C27 H27 110.183 1.50 -PID O6 C27 H27 110.216 1.50 -PID C27 C28 C29 112.687 1.50 -PID C27 C28 H281 109.034 1.50 -PID C27 C28 H282 109.034 1.50 -PID C29 C28 H281 109.065 1.50 -PID C29 C28 H282 109.065 1.50 -PID H281 C28 H282 107.908 1.50 -PID C24 C29 C28 109.611 1.50 -PID C24 C29 CM8 112.352 1.50 -PID C24 C29 O5 109.540 1.50 -PID C28 C29 CM8 110.458 1.50 -PID C28 C29 O5 105.378 1.50 -PID CM8 C29 O5 109.258 1.50 -PID C31 C30 O6 110.975 1.50 -PID C31 C30 O7 125.828 1.50 -PID O6 C30 O7 123.197 1.50 -PID C30 C31 H311 109.490 1.50 -PID C30 C31 H312 109.490 1.50 -PID C30 C31 H313 109.490 1.50 -PID H311 C31 H312 109.424 1.50 -PID H311 C31 H313 109.424 1.50 -PID H312 C31 H313 109.424 1.50 -PID C1 CM1 HM11 109.480 1.50 -PID C1 CM1 HM12 109.480 1.50 -PID C1 CM1 HM13 109.480 1.50 -PID HM11 CM1 HM12 109.418 1.50 -PID HM11 CM1 HM13 109.418 1.50 -PID HM12 CM1 HM13 109.418 1.50 -PID C5 CM2 HM21 109.461 1.50 -PID C5 CM2 HM22 109.461 1.50 -PID C5 CM2 HM23 109.461 1.50 -PID HM21 CM2 HM22 109.056 1.50 -PID HM21 CM2 HM23 109.056 1.50 -PID HM22 CM2 HM23 109.056 1.50 -PID C5 CM3 HM31 109.461 1.50 -PID C5 CM3 HM32 109.461 1.50 -PID C5 CM3 HM33 109.461 1.50 -PID HM31 CM3 HM32 109.056 1.50 -PID HM31 CM3 HM33 109.056 1.50 -PID HM32 CM3 HM33 109.056 1.50 -PID C14 CM4 HM41 109.619 1.50 -PID C14 CM4 HM42 109.619 1.50 -PID C14 CM4 HM43 109.619 1.50 -PID HM41 CM4 HM42 109.342 1.50 -PID HM41 CM4 HM43 109.342 1.50 -PID HM42 CM4 HM43 109.342 1.50 -PID C21 CM5 HM51 109.517 1.50 -PID C21 CM5 HM52 109.517 1.50 -PID C21 CM5 HM53 109.517 1.50 -PID HM51 CM5 HM52 109.342 1.50 -PID HM51 CM5 HM53 109.342 1.50 -PID HM52 CM5 HM53 109.342 1.50 -PID C25 CM6 HM61 109.665 1.50 -PID C25 CM6 HM62 109.665 1.50 -PID C25 CM6 HM63 109.665 1.50 -PID HM61 CM6 HM62 109.363 1.50 -PID HM61 CM6 HM63 109.363 1.50 -PID HM62 CM6 HM63 109.363 1.50 -PID C25 CM7 HM71 109.665 1.50 -PID C25 CM7 HM72 109.665 1.50 -PID C25 CM7 HM73 109.665 1.50 -PID HM71 CM7 HM72 109.363 1.50 -PID HM71 CM7 HM73 109.363 1.50 -PID HM72 CM7 HM73 109.363 1.50 -PID C29 CM8 HM81 109.485 1.50 -PID C29 CM8 HM82 109.485 1.50 -PID C29 CM8 HM83 109.485 1.50 -PID HM81 CM8 HM82 109.376 1.50 -PID HM81 CM8 HM83 109.376 1.50 -PID HM82 CM8 HM83 109.376 1.50 -PID C1 O1 C6 60.944 1.50 -PID C3 O2 HO2 109.099 3.00 -PID C10 O4 C12 107.524 1.50 -PID C29 O5 HO5 108.475 1.87 -PID C27 O6 C30 117.965 1.50 +PID C2 C1 C6 119.513 3.00 +PID C2 C1 CM1 115.517 1.74 +PID C2 C1 O1 113.957 2.52 +PID C6 C1 CM1 120.052 3.00 +PID C6 C1 O1 59.537 1.50 +PID CM1 C1 O1 114.450 3.00 +PID C1 C2 C3 111.860 3.00 +PID C1 C2 H21 108.802 1.50 +PID C1 C2 H22A 108.802 1.50 +PID C3 C2 H21 108.874 1.50 +PID C3 C2 H22A 108.874 1.50 +PID H21 C2 H22A 107.937 1.50 +PID C2 C3 C4 110.879 1.74 +PID C2 C3 O2 110.160 3.00 +PID C2 C3 H3 108.712 1.50 +PID C4 C3 O2 109.779 3.00 +PID C4 C3 H3 109.090 1.50 +PID O2 C3 H3 108.741 1.57 +PID C3 C4 C5 114.145 2.50 +PID C3 C4 H41 109.270 1.50 +PID C3 C4 H42 109.270 1.50 +PID C5 C4 H41 108.410 1.50 +PID C5 C4 H42 108.410 1.50 +PID H41 C4 H42 108.004 1.50 +PID C4 C5 C6 111.860 3.00 +PID C4 C5 CM2 109.163 3.00 +PID C4 C5 CM3 109.163 3.00 +PID C6 C5 CM2 111.868 3.00 +PID C6 C5 CM3 111.868 3.00 +PID CM2 C5 CM3 108.810 3.00 +PID C1 C6 C5 119.513 3.00 +PID C1 C6 C7 118.514 3.00 +PID C1 C6 O1 59.537 1.50 +PID C5 C6 C7 115.513 3.00 +PID C5 C6 O1 115.458 3.00 +PID C7 C6 O1 114.647 1.50 +PID C6 C7 C8 125.982 3.00 +PID C6 C7 H7 115.420 3.00 +PID C8 C7 H7 118.598 3.00 +PID C7 C8 C9 125.171 3.00 +PID C7 C8 H8 118.472 3.00 +PID C9 C8 H8 116.357 1.50 +PID C8 C9 C10 125.465 3.00 +PID C8 C9 C11 128.146 1.50 +PID C10 C9 C11 106.389 1.50 +PID C9 C10 O3 131.018 1.50 +PID C9 C10 O4 108.529 1.50 +PID O3 C10 O4 120.454 2.09 +PID C9 C11 C12 108.416 3.00 +PID C9 C11 H11 125.899 1.50 +PID C12 C11 H11 125.685 1.50 +PID C11 C12 C13 126.550 3.00 +PID C11 C12 O4 107.972 1.50 +PID C13 C12 O4 125.478 3.00 +PID C12 C13 C14 126.414 3.00 +PID C12 C13 H13 117.540 2.48 +PID C14 C13 H13 116.047 1.50 +PID C13 C14 C15 125.631 1.50 +PID C13 C14 CM4 116.600 3.00 +PID C15 C14 CM4 117.769 3.00 +PID C14 C15 C16 128.895 3.00 +PID C14 C15 H15 114.985 3.00 +PID C16 C15 H15 116.119 1.62 +PID C15 C16 C17 127.301 3.00 +PID C15 C16 H16 116.782 3.00 +PID C17 C16 H16 115.917 3.00 +PID C16 C17 C18 128.342 3.00 +PID C16 C17 H17 115.829 3.00 +PID C18 C17 H17 115.829 3.00 +PID C17 C18 C19 128.342 3.00 +PID C17 C18 H18 115.829 3.00 +PID C19 C18 H18 115.829 3.00 +PID C18 C19 C20 127.301 3.00 +PID C18 C19 H19 115.917 3.00 +PID C20 C19 H19 116.782 3.00 +PID C19 C20 C21 127.362 1.50 +PID C19 C20 H20 116.520 1.62 +PID C21 C20 H20 116.119 3.00 +PID C20 C21 C22 124.251 3.00 +PID C20 C21 CM5 119.873 3.00 +PID C22 C21 CM5 115.876 1.50 +PID C21 C22 C23 124.182 1.50 +PID C21 C22 H22 117.909 1.50 +PID C23 C22 H22 117.909 1.50 +PID C22 C23 C24 180.000 3.00 +PID C23 C24 C25 121.129 1.50 +PID C23 C24 C29 120.098 1.50 +PID C25 C24 C29 118.760 1.50 +PID C24 C25 C26 109.048 1.50 +PID C24 C25 CM6 110.466 1.50 +PID C24 C25 CM7 110.466 1.50 +PID C26 C25 CM6 109.415 1.80 +PID C26 C25 CM7 109.415 1.80 +PID CM6 C25 CM7 108.556 1.50 +PID C25 C26 C27 113.614 1.50 +PID C25 C26 H261 108.891 1.50 +PID C25 C26 H262 108.891 1.50 +PID C27 C26 H261 108.863 1.50 +PID C27 C26 H262 108.863 1.50 +PID H261 C26 H262 107.607 1.50 +PID C26 C27 C28 111.224 1.50 +PID C26 C27 O6 108.654 3.00 +PID C26 C27 H27 110.176 1.50 +PID C28 C27 O6 106.318 1.87 +PID C28 C27 H27 110.183 1.50 +PID O6 C27 H27 110.043 1.50 +PID C27 C28 C29 112.687 1.50 +PID C27 C28 H281 109.034 1.50 +PID C27 C28 H282 109.034 1.50 +PID C29 C28 H281 109.065 1.50 +PID C29 C28 H282 109.065 1.50 +PID H281 C28 H282 107.736 1.50 +PID C24 C29 C28 109.611 1.50 +PID C24 C29 CM8 112.352 1.50 +PID C24 C29 O5 109.540 1.50 +PID C28 C29 CM8 110.458 1.50 +PID C28 C29 O5 105.378 1.50 +PID CM8 C29 O5 109.270 1.50 +PID C31 C30 O6 110.958 1.50 +PID C31 C30 O7 125.800 1.50 +PID O6 C30 O7 123.242 1.50 +PID C30 C31 H311 109.499 1.50 +PID C30 C31 H312 109.499 1.50 +PID C30 C31 H313 109.499 1.50 +PID H311 C31 H312 109.386 2.29 +PID H311 C31 H313 109.386 2.29 +PID H312 C31 H313 109.386 2.29 +PID C1 CM1 HM11 109.472 1.50 +PID C1 CM1 HM12 109.472 1.50 +PID C1 CM1 HM13 109.472 1.50 +PID HM11 CM1 HM12 109.282 3.00 +PID HM11 CM1 HM13 109.282 3.00 +PID HM12 CM1 HM13 109.282 3.00 +PID C5 CM2 HM21 109.461 1.50 +PID C5 CM2 HM22 109.461 1.50 +PID C5 CM2 HM23 109.461 1.50 +PID HM21 CM2 HM22 109.222 1.50 +PID HM21 CM2 HM23 109.222 1.50 +PID HM22 CM2 HM23 109.222 1.50 +PID C5 CM3 HM31 109.461 1.50 +PID C5 CM3 HM32 109.461 1.50 +PID C5 CM3 HM33 109.461 1.50 +PID HM31 CM3 HM32 109.222 1.50 +PID HM31 CM3 HM33 109.222 1.50 +PID HM32 CM3 HM33 109.222 1.50 +PID C14 CM4 HM41 109.511 1.50 +PID C14 CM4 HM42 109.511 1.50 +PID C14 CM4 HM43 109.511 1.50 +PID HM41 CM4 HM42 109.310 2.16 +PID HM41 CM4 HM43 109.310 2.16 +PID HM42 CM4 HM43 109.310 2.16 +PID C21 CM5 HM51 109.601 1.50 +PID C21 CM5 HM52 109.601 1.50 +PID C21 CM5 HM53 109.601 1.50 +PID HM51 CM5 HM52 109.310 2.16 +PID HM51 CM5 HM53 109.310 2.16 +PID HM52 CM5 HM53 109.310 2.16 +PID C25 CM6 HM61 109.645 1.50 +PID C25 CM6 HM62 109.645 1.50 +PID C25 CM6 HM63 109.645 1.50 +PID HM61 CM6 HM62 109.341 1.90 +PID HM61 CM6 HM63 109.341 1.90 +PID HM62 CM6 HM63 109.341 1.90 +PID C25 CM7 HM71 109.645 1.50 +PID C25 CM7 HM72 109.645 1.50 +PID C25 CM7 HM73 109.645 1.50 +PID HM71 CM7 HM72 109.341 1.90 +PID HM71 CM7 HM73 109.341 1.90 +PID HM72 CM7 HM73 109.341 1.90 +PID C29 CM8 HM81 109.480 1.50 +PID C29 CM8 HM82 109.480 1.50 +PID C29 CM8 HM83 109.480 1.50 +PID HM81 CM8 HM82 109.359 1.50 +PID HM81 CM8 HM83 109.359 1.50 +PID HM82 CM8 HM83 109.359 1.50 +PID C1 O1 C6 60.927 1.50 +PID C3 O2 HO2 109.051 3.00 +PID C10 O4 C12 108.694 1.50 +PID C29 O5 HO5 108.473 2.86 +PID C27 O6 C30 117.991 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -423,53 +526,52 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PID sp3_sp3_4 CM1 C1 C2 C3 -60.000 10.0 3 -PID sp3_sp3_96 C2 C1 CM1 HM13 60.000 10.0 3 -PID sp3_sp3_108 H3 C3 O2 HO2 -60.000 10.0 3 -PID sp3_sp3_50 CM1 C1 C6 C7 60.000 10.0 3 -PID sp2_sp2_10 C9 C11 C12 C13 180.000 5.0 2 -PID sp2_sp2_28 O4 C12 C13 H13 180.000 5.0 2 -PID sp2_sp2_8 C13 C12 O4 C10 180.000 5.0 2 -PID sp2_sp2_32 H13 C13 C14 CM4 180.000 5.0 2 -PID sp2_sp3_14 C13 C14 CM4 HM42 120.000 10.0 6 -PID sp2_sp3_16 C15 C14 CM4 HM41 180.000 10.0 6 -PID sp2_sp2_40 H15 C15 C16 H16 180.000 5.0 2 -PID sp2_sp2_44 H16 C16 C17 H17 180.000 5.0 2 -PID sp2_sp2_48 H17 C17 C18 H18 180.000 5.0 2 -PID sp2_sp2_52 H18 C18 C19 H19 180.000 5.0 2 -PID sp2_sp2_56 H19 C19 C20 H20 180.000 5.0 2 -PID sp2_sp2_60 H20 C20 C21 CM5 180.000 5.0 2 -PID sp3_sp3_11 C1 C2 C3 O2 60.000 10.0 3 -PID sp2_sp3_20 C20 C21 CM5 HM52 120.000 10.0 6 -PID sp2_sp3_22 C22 C21 CM5 HM51 180.000 10.0 6 -PID other_tor_4 C22 C23 C24 C29 -90.000 10.0 1 -PID sp2_sp3_26 C25 C24 C29 CM8 120.000 10.0 6 -PID sp3_sp3_59 C24 C25 C26 H261 60.000 10.0 3 -PID sp3_sp3_128 C26 C25 CM6 HM62 -60.000 10.0 3 -PID sp3_sp3_63 CM6 C25 C26 H262 60.000 10.0 3 -PID sp3_sp3_136 C24 C25 CM7 HM71 180.000 10.0 3 -PID sp3_sp3_145 C26 C27 O6 C30 180.000 10.0 3 -PID sp3_sp3_70 H261 C26 C27 C28 -60.000 10.0 3 -PID sp3_sp3_81 O6 C27 C28 H282 60.000 10.0 3 -PID sp3_sp3_148 C24 C29 CM8 HM81 180.000 10.0 3 -PID sp3_sp3_88 H281 C28 C29 C24 -60.000 10.0 3 -PID sp3_sp3_157 C24 C29 O5 HO5 180.000 10.0 3 -PID sp2_sp3_33 O6 C30 C31 H313 -120.000 10.0 6 -PID sp2_sp3_34 O7 C30 C31 H311 180.000 10.0 6 -PID sp2_sp2_65 O4 C10 C9 C8 180.000 5.0 2 -PID sp3_sp3_22 O2 C3 C4 C5 -60.000 10.0 3 -PID sp3_sp3_109 C4 C5 CM2 HM21 180.000 10.0 3 -PID sp3_sp3_29 C3 C4 C5 CM2 60.000 10.0 3 -PID sp3_sp3_118 C6 C5 CM3 HM31 180.000 10.0 3 -PID sp2_sp3_7 C8 C7 C6 C1 0.000 10.0 6 -PID sp3_sp3_44 CM2 C5 C6 C7 -60.000 10.0 3 -PID sp2_sp3_2 C29 C24 C25 CM7 120.000 10.0 6 -PID sp2_sp3_10 H7 C7 C6 C1 180.000 10.0 6 -PID sp2_sp2_16 H7 C7 C8 H8 180.000 5.0 2 -PID sp2_sp2_20 H8 C8 C9 C11 180.000 5.0 2 -PID sp2_sp2_25 C11 C12 C13 C14 180.000 5.0 2 -PID sp2_sp2_4 O3 C10 C9 C8 0.000 5.0 2 -PID sp2_sp2_6 O3 C10 O4 C12 180.000 5.0 2 +PID sp3_sp3_1 CM1 C1 C2 C3 -60.000 10.0 3 +PID sp3_sp3_2 C2 C1 CM1 HM11 180.000 10.0 3 +PID sp3_sp3_3 C2 C3 O2 HO2 180.000 10.0 3 +PID sp3_sp3_4 CM1 C1 C6 C7 60.000 10.0 3 +PID sp2_sp2_1 C9 C11 C12 C13 180.000 5.0 1 +PID sp2_sp2_2 C11 C12 C13 H13 0.000 5.0 2 +PID sp2_sp2_3 C13 C12 O4 C10 180.000 5.0 1 +PID sp2_sp2_4 C12 C13 C14 CM4 0.000 5.0 2 +PID sp2_sp2_5 C13 C14 C15 C16 0.000 5.0 2 +PID sp2_sp3_1 C13 C14 CM4 HM42 120.000 20.0 6 +PID sp2_sp2_6 C14 C15 C16 C17 180.000 5.0 2 +PID sp2_sp2_7 C15 C16 C17 C18 180.000 5.0 2 +PID sp2_sp2_8 C16 C17 C18 C19 180.000 5.0 2 +PID sp2_sp2_9 C17 C18 C19 C20 180.000 5.0 2 +PID sp2_sp2_10 C18 C19 C20 C21 180.000 5.0 2 +PID sp2_sp2_11 C19 C20 C21 C22 180.000 5.0 2 +PID sp3_sp3_5 C1 C2 C3 O2 60.000 10.0 3 +PID sp2_sp2_12 C20 C21 C22 C23 0.000 5.0 2 +PID sp2_sp3_2 C20 C21 CM5 HM52 120.000 20.0 6 +PID sp2_sp3_3 C23 C24 C25 CM6 60.000 20.0 6 +PID sp2_sp3_4 C23 C24 C29 CM8 -60.000 20.0 6 +PID sp3_sp3_6 CM6 C25 C26 C27 180.000 10.0 3 +PID sp3_sp3_7 CM7 C25 CM6 HM62 60.000 10.0 3 +PID sp3_sp3_8 CM6 C25 CM7 HM72 60.000 10.0 3 +PID sp3_sp3_9 C25 C26 C27 O6 180.000 10.0 3 +PID sp3_sp3_10 O6 C27 C28 C29 180.000 10.0 3 +PID sp2_sp3_5 C28 C27 O6 C30 -60.000 20.0 3 +PID sp3_sp3_11 C27 C28 C29 CM8 180.000 10.0 3 +PID sp3_sp3_12 O5 C29 CM8 HM82 60.000 10.0 3 +PID sp2_sp3_6 O6 C30 C31 H311 0.000 20.0 6 +PID sp2_sp3_7 O6 C30 C31 H312 120.000 20.0 6 +PID sp2_sp2_13 O7 C30 O6 C27 0.000 5.0 2 +PID sp3_sp3_13 O2 C3 C4 C5 -60.000 10.0 3 +PID sp3_sp3_14 C4 C3 O2 HO2 60.000 10.0 3 +PID sp3_sp3_15 C3 C4 C5 CM2 60.000 10.0 3 +PID sp3_sp3_16 CM3 C5 CM2 HM22 60.000 10.0 3 +PID sp3_sp3_17 CM2 C5 CM3 HM32 60.000 10.0 3 +PID sp3_sp3_18 CM2 C5 C6 C7 -60.000 10.0 3 +PID sp3_sp3_19 C7 C6 O1 C1 60.000 10.0 3 +PID sp2_sp3_8 C8 C7 C6 C5 120.000 20.0 6 +PID sp2_sp2_14 C6 C7 C8 H8 0.000 5.0 2 +PID sp2_sp2_15 C7 C8 C9 C11 0.000 5.0 2 +PID sp2_sp2_16 H11 C11 C9 C10 180.000 5.0 1 +PID sp2_sp2_17 O3 C10 C9 C8 0.000 5.0 1 +PID sp2_sp2_18 O3 C10 O4 C12 180.000 5.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -478,109 +580,138 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -PID chir_1 C1 O1 C6 C2 negative -PID chir_2 C3 O2 C2 C4 positive -PID chir_3 C5 C6 C4 CM2 both -PID chir_4 C6 O1 C1 C5 positive -PID chir_5 C25 C24 C26 CM6 both -PID chir_6 C27 O6 C28 C26 positive -PID chir_7 C29 O5 C24 C28 negative +PID chir_1 C1 O1 C6 C2 negative +PID chir_2 C3 O2 C2 C4 positive +PID chir_3 C6 O1 C1 C5 positive +PID chir_4 C27 O6 C28 C26 positive +PID chir_5 C29 O5 C24 C28 negative +PID chir_6 C5 C6 C4 CM2 both +PID chir_7 C25 C24 C26 CM6 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PID plan-1 C6 0.020 -PID plan-1 C7 0.020 -PID plan-1 C8 0.020 -PID plan-1 H7 0.020 -PID plan-2 C7 0.020 -PID plan-2 C8 0.020 -PID plan-2 C9 0.020 -PID plan-2 H8 0.020 -PID plan-3 C10 0.020 -PID plan-3 C11 0.020 -PID plan-3 C8 0.020 -PID plan-3 C9 0.020 -PID plan-4 C10 0.020 -PID plan-4 C9 0.020 -PID plan-4 O3 0.020 -PID plan-4 O4 0.020 -PID plan-5 C11 0.020 -PID plan-5 C12 0.020 -PID plan-5 C9 0.020 -PID plan-5 H11 0.020 -PID plan-6 C11 0.020 -PID plan-6 C12 0.020 -PID plan-6 C13 0.020 -PID plan-6 O4 0.020 -PID plan-7 C12 0.020 -PID plan-7 C13 0.020 -PID plan-7 C14 0.020 -PID plan-7 H13 0.020 -PID plan-8 C13 0.020 -PID plan-8 C14 0.020 -PID plan-8 C15 0.020 -PID plan-8 CM4 0.020 -PID plan-9 C14 0.020 -PID plan-9 C15 0.020 -PID plan-9 C16 0.020 -PID plan-9 H15 0.020 -PID plan-10 C15 0.020 -PID plan-10 C16 0.020 -PID plan-10 C17 0.020 -PID plan-10 H16 0.020 -PID plan-11 C16 0.020 -PID plan-11 C17 0.020 -PID plan-11 C18 0.020 -PID plan-11 H17 0.020 -PID plan-12 C17 0.020 -PID plan-12 C18 0.020 -PID plan-12 C19 0.020 -PID plan-12 H18 0.020 -PID plan-13 C18 0.020 -PID plan-13 C19 0.020 -PID plan-13 C20 0.020 -PID plan-13 H19 0.020 -PID plan-14 C19 0.020 -PID plan-14 C20 0.020 -PID plan-14 C21 0.020 -PID plan-14 H20 0.020 -PID plan-15 C20 0.020 -PID plan-15 C21 0.020 -PID plan-15 C22 0.020 -PID plan-15 CM5 0.020 -PID plan-16 C21 0.020 -PID plan-16 C22 0.020 -PID plan-16 C23 0.020 -PID plan-16 H22 0.020 -PID plan-17 C23 0.020 -PID plan-17 C24 0.020 -PID plan-17 C25 0.020 -PID plan-17 C29 0.020 -PID plan-18 C30 0.020 -PID plan-18 C31 0.020 -PID plan-18 O6 0.020 -PID plan-18 O7 0.020 +PID plan-1 C6 0.020 +PID plan-1 C7 0.020 +PID plan-1 C8 0.020 +PID plan-1 H7 0.020 +PID plan-2 C7 0.020 +PID plan-2 C8 0.020 +PID plan-2 C9 0.020 +PID plan-2 H8 0.020 +PID plan-3 C10 0.020 +PID plan-3 C11 0.020 +PID plan-3 C8 0.020 +PID plan-3 C9 0.020 +PID plan-4 C10 0.020 +PID plan-4 C9 0.020 +PID plan-4 O3 0.020 +PID plan-4 O4 0.020 +PID plan-5 C11 0.020 +PID plan-5 C12 0.020 +PID plan-5 C9 0.020 +PID plan-5 H11 0.020 +PID plan-6 C11 0.020 +PID plan-6 C12 0.020 +PID plan-6 C13 0.020 +PID plan-6 O4 0.020 +PID plan-7 C12 0.020 +PID plan-7 C13 0.020 +PID plan-7 C14 0.020 +PID plan-7 H13 0.020 +PID plan-8 C13 0.020 +PID plan-8 C14 0.020 +PID plan-8 C15 0.020 +PID plan-8 CM4 0.020 +PID plan-9 C14 0.020 +PID plan-9 C15 0.020 +PID plan-9 C16 0.020 +PID plan-9 H15 0.020 +PID plan-10 C15 0.020 +PID plan-10 C16 0.020 +PID plan-10 C17 0.020 +PID plan-10 H16 0.020 +PID plan-11 C16 0.020 +PID plan-11 C17 0.020 +PID plan-11 C18 0.020 +PID plan-11 H17 0.020 +PID plan-12 C17 0.020 +PID plan-12 C18 0.020 +PID plan-12 C19 0.020 +PID plan-12 H18 0.020 +PID plan-13 C18 0.020 +PID plan-13 C19 0.020 +PID plan-13 C20 0.020 +PID plan-13 H19 0.020 +PID plan-14 C19 0.020 +PID plan-14 C20 0.020 +PID plan-14 C21 0.020 +PID plan-14 H20 0.020 +PID plan-15 C20 0.020 +PID plan-15 C21 0.020 +PID plan-15 C22 0.020 +PID plan-15 CM5 0.020 +PID plan-16 C21 0.020 +PID plan-16 C22 0.020 +PID plan-16 C23 0.020 +PID plan-16 H22 0.020 +PID plan-17 C23 0.020 +PID plan-17 C24 0.020 +PID plan-17 C25 0.020 +PID plan-17 C29 0.020 +PID plan-18 C30 0.020 +PID plan-18 C31 0.020 +PID plan-18 O6 0.020 +PID plan-18 O7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PID ring-1 C1 NO +PID ring-1 C2 NO +PID ring-1 C3 NO +PID ring-1 C4 NO +PID ring-1 C5 NO +PID ring-1 C6 NO +PID ring-2 C1 NO +PID ring-2 C6 NO +PID ring-2 O1 NO +PID ring-3 C9 NO +PID ring-3 C10 NO +PID ring-3 C11 NO +PID ring-3 C12 NO +PID ring-3 O4 NO +PID ring-4 C24 NO +PID ring-4 C25 NO +PID ring-4 C26 NO +PID ring-4 C27 NO +PID ring-4 C28 NO +PID ring-4 C29 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -PID SMILES ACDLabs 10.04 O=C(OC4CC(\C(=C=C\C(=C\C=C\C=C\C=C(\C=C1/OC(=O)C(=C1)/C=C/C23OC3(C)CC(O)CC2(C)C)C)C)C(O)(C)C4)(C)C)C -PID SMILES_CANONICAL CACTVS 3.341 CC(=O)O[C@H]1CC(C)(C)[C](=[C@]=[CH]/C(C)=C/C=C/C=C/C=C(C)/C=C/2OC(=O)C(=C/2)/C=C/[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C)[C@](C)(O)C1 -PID SMILES CACTVS 3.341 CC(=O)O[CH]1CC(C)(C)[C](=[C]=[CH]C(C)=CC=CC=CC=C(C)C=C2OC(=O)C(=C2)C=C[C]34O[C]3(C)C[CH](O)CC4(C)C)[C](C)(O)C1 -PID SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=C\C=C\C=C\C=C(/C)\C=C/1\C=C(C(=O)O1)\C=C\[C@]23C(C[C@@H](C[C@]2(O3)C)O)(C)C)C=C=C4C(C[C@@H](C[C@@]4(C)O)OC(=O)C)(C)C -PID SMILES "OpenEye OEToolkits" 1.5.0 CC(=CC=CC=CC=C(C)C=C1C=C(C(=O)O1)C=CC23C(CC(CC2(O3)C)O)(C)C)C=C=C4C(CC(CC4(C)O)OC(=O)C)(C)C -PID InChI InChI 1.03 InChI=1S/C39H50O7/c1-26(16-17-33-35(4,5)24-32(44-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)45-31)18-19-39-36(6,7)22-30(41)23-38(39,9)46-39/h10-16,18-21,30,32,41,43H,22-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t17-,30-,32-,37+,38+,39-/m0/s1 -PID InChIKey InChI 1.03 UYRDHEJRPVSJFM-FROCQLDGSA-N +PID SMILES ACDLabs 10.04 "O=C(OC4CC(\C(=C=C\C(=C\C=C\C=C\C=C(\C=C1/OC(=O)C(=C1)/C=C/C23OC3(C)CC(O)CC2(C)C)C)C)C(O)(C)C4)(C)C)C" +PID SMILES_CANONICAL CACTVS 3.341 "CC(=O)O[C@H]1CC(C)(C)[C](=[C@]=[CH]/C(C)=C/C=C/C=C/C=C(C)/C=C/2OC(=O)C(=C/2)/C=C/[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C)[C@](C)(O)C1" +PID SMILES CACTVS 3.341 "CC(=O)O[CH]1CC(C)(C)[C](=[C]=[CH]C(C)=CC=CC=CC=C(C)C=C2OC(=O)C(=C2)C=C[C]34O[C]3(C)C[CH](O)CC4(C)C)[C](C)(O)C1" +PID SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=C\C=C\C=C\C=C(/C)\C=C/1\C=C(C(=O)O1)\C=C\[C@]23C(C[C@@H](C[C@]2(O3)C)O)(C)C)C=C=C4C(C[C@@H](C[C@@]4(C)O)OC(=O)C)(C)C" +PID SMILES "OpenEye OEToolkits" 1.5.0 "CC(=CC=CC=CC=C(C)C=C1C=C(C(=O)O1)C=CC23C(CC(CC2(O3)C)O)(C)C)C=C=C4C(CC(CC4(C)O)OC(=O)C)(C)C" +PID InChI InChI 1.03 "InChI=1S/C39H50O7/c1-26(16-17-33-35(4,5)24-32(44-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)45-31)18-19-39-36(6,7)22-30(41)23-38(39,9)46-39/h10-16,18-21,30,32,41,43H,22-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t17-,30-,32-,37+,38+,39-/m0/s1" +PID InChIKey InChI 1.03 UYRDHEJRPVSJFM-FROCQLDGSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -PID acedrg 243 "dictionary generator" -PID acedrg_database 11 "data source" -PID rdkit 2017.03.2 "Chemoinformatics tool" -PID refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PID acedrg 326 "dictionary generator" +PID acedrg_database 12 "data source" +PID rdkit 2023.03.3 "Chemoinformatics tool" +PID servalcat 0.4.120 'optimization tool' diff --git a/p/PK0.cif b/p/PK0.cif index 3f0117637..ddcfc8a6c 100644 --- a/p/PK0.cif +++ b/p/PK0.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,115 +7,164 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PK0 PK0 4-[(4R)-4-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile NON-POLYMER 42 28 . -# +PK0 PK0 "4-[(4R)-4-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile" NON-POLYMER 42 28 . + data_comp_PK0 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PK0 N4 N NR5 0 28.689 -0.064 3.446 -PK0 C31 C CH3 0 31.051 0.609 3.738 -PK0 C4 C CH3 0 28.666 -1.431 2.945 -PK0 O2 O O 0 29.516 2.637 5.534 -PK0 C2 C CR5 0 29.127 1.846 4.698 -PK0 O5 O O 0 26.912 0.777 2.238 -PK0 C5 C CR5 0 27.793 0.896 3.059 -PK0 C3 C CT 0 29.693 0.448 4.420 -PK0 C1B C CR6 0 29.678 -0.358 5.730 -PK0 C2B C CR16 0 30.851 -0.777 6.358 -PK0 C3B C CR16 0 30.821 -1.501 7.543 -PK0 C4B C CR6 0 29.608 -1.818 8.132 -PK0 C5B C CR16 0 28.429 -1.409 7.529 -PK0 C6B C CR16 0 28.470 -0.686 6.344 -PK0 O4 O OH1 0 29.573 -2.533 9.305 -PK0 N1 N NR5 0 28.068 2.058 3.817 -PK0 C1A C CR6 0 27.346 3.298 3.702 -PK0 C2A C CR16 0 28.024 4.457 3.376 -PK0 C3A C CR16 0 27.327 5.649 3.269 -PK0 C4A C CR6 0 25.948 5.692 3.484 -PK0 C5A C CR6 0 25.247 4.500 3.820 -PK0 C6A C CR16 0 25.979 3.311 3.923 -PK0 C41 C CSP 0 25.268 6.957 3.360 -PK0 N41 N NSP 0 24.723 7.970 3.302 -PK0 C51 C CT 0 23.744 4.494 4.064 -PK0 F1 F F 0 23.049 4.909 3.009 -PK0 F2 F F 0 23.383 5.281 5.072 -PK0 F3 F F 0 23.253 3.293 4.360 -PK0 H1 H H 0 31.640 1.132 4.309 -PK0 H2 H H 0 30.934 1.066 2.887 -PK0 H3 H H 0 31.443 -0.268 3.584 -PK0 H4 H H 0 29.515 -1.866 3.136 -PK0 H5 H H 0 28.518 -1.421 1.984 -PK0 H6 H H 0 27.947 -1.922 3.377 -PK0 H7 H H 0 31.688 -0.574 5.977 -PK0 H8 H H 0 31.627 -1.776 7.948 -PK0 H9 H H 0 27.600 -1.621 7.924 -PK0 H10 H H 0 27.657 -0.415 5.949 -PK0 H11 H H 0 30.183 -2.413 9.901 -PK0 H12 H H 0 28.947 4.437 3.231 -PK0 H13 H H 0 27.788 6.433 3.048 -PK0 H14 H H 0 25.537 2.506 4.143 +PK0 N4 N4 N NH0 0 -1.087 -1.165 1.547 +PK0 C31 C31 C CH3 0 -1.788 1.135 2.111 +PK0 C4 C4 C CH3 0 -1.962 -2.149 2.178 +PK0 O2 O2 O O 0 -0.086 1.596 -0.390 +PK0 C2 C2 C CR5 0 -0.210 0.625 0.326 +PK0 O5 O5 O O 0 0.894 -2.283 1.881 +PK0 C5 C5 C CR5 0 0.259 -1.351 1.437 +PK0 C3 C3 C CT 0 -1.522 0.139 0.968 +PK0 C1B C1B C CR6 0 -2.547 -0.023 -0.179 +PK0 C2B C2B C CR16 0 -2.297 -0.946 -1.193 +PK0 C3B C3B C CR16 0 -3.174 -1.132 -2.248 +PK0 C4B C4B C CR6 0 -4.336 -0.384 -2.325 +PK0 C5B C5B C CR16 0 -4.605 0.544 -1.337 +PK0 C6B C6B C CR16 0 -3.722 0.721 -0.285 +PK0 O4 O4 O OH1 0 -5.240 -0.523 -3.345 +PK0 N1 N1 N NH0 0 0.802 -0.253 0.684 +PK0 C1A C1A C CR6 0 2.170 -0.138 0.248 +PK0 C2A C2A C CR16 0 2.902 -1.256 -0.120 +PK0 C3A C3A C CR16 0 4.216 -1.123 -0.508 +PK0 C4A C4A C CR6 0 4.855 0.117 -0.475 +PK0 C5A C5A C CR6 0 4.146 1.254 -0.055 +PK0 C6A C6A C CR16 0 2.813 1.098 0.324 +PK0 C41 C41 C CSP 0 6.239 0.182 -0.878 +PK0 N41 N41 N NSP 0 7.335 0.234 -1.197 +PK0 C51 C51 C CT 0 4.813 2.607 -0.010 +PK0 F1 F1 F F 0 5.245 3.011 -1.193 +PK0 F2 F2 F F 0 5.845 2.648 0.816 +PK0 F3 F3 F F 0 4.026 3.591 0.402 +PK0 H1 H1 H H 0 -1.927 2.025 1.740 +PK0 H2 H2 H H 0 -1.026 1.151 2.716 +PK0 H3 H3 H H 0 -2.584 0.863 2.600 +PK0 H4 H4 H H 0 -2.807 -1.731 2.423 +PK0 H5 H5 H H 0 -1.534 -2.501 2.978 +PK0 H6 H6 H H 0 -2.131 -2.878 1.554 +PK0 H7 H7 H H 0 -1.512 -1.468 -1.160 +PK0 H8 H8 H H 0 -2.979 -1.768 -2.915 +PK0 H9 H9 H H 0 -5.394 1.057 -1.380 +PK0 H10 H10 H H 0 -3.934 1.361 0.373 +PK0 H11 H11 H H 0 -5.013 -1.115 -3.926 +PK0 H12 H12 H H 0 2.487 -2.094 -0.171 +PK0 H13 H13 H H 0 4.691 -1.884 -0.789 +PK0 H14 H14 H H 0 2.328 1.853 0.603 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PK0 N4 N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(CH3){1|O<1>,3|C<3>} +PK0 C31 C(C[5]C[6a]C[5]N[5])(H)3 +PK0 C4 C(N[5]C[5]2)(H)3 +PK0 O2 O(C[5]C[5]N[5]) +PK0 C2 C[5](C[5]C[6a]N[5]C)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,4|C<3>} +PK0 O5 O(C[5]N[5]2) +PK0 C5 C[5](N[5]C[6a]C[5])(N[5]C[5]C)(O){1|C<4>,1|O<1>,3|C<3>} +PK0 C3 C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(CH3){1|O<1>,2|H<1>,3|C<3>} +PK0 C1B C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>} +PK0 C2B C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|C<3>} +PK0 C3B C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +PK0 C4B C[6a](C[6a]C[6a]H)2(OH){1|C<3>,2|H<1>} +PK0 C5B C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +PK0 C6B C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|C<3>} +PK0 O4 O(C[6a]C[6a]2)(H) +PK0 N1 N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]O){2|C<4>,2|H<1>,3|C<3>} +PK0 C1A C[6a](C[6a]C[6a]H)2(N[5]C[5]2){1|C<3>,1|H<1>,1|N<3>,2|C<4>,2|O<1>} +PK0 C2A C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +PK0 C3A C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +PK0 C4A C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +PK0 C5A C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CF3){1|C<3>,1|H<1>,1|N<3>} +PK0 C6A C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]C)(H){1|C<2>,1|H<1>,3|C<3>} +PK0 C41 C(C[6a]C[6a]2)(N) +PK0 N41 N(CC[6a]) +PK0 C51 C(C[6a]C[6a]2)(F)3 +PK0 F1 F(CC[6a]FF) +PK0 F2 F(CC[6a]FF) +PK0 F3 F(CC[6a]FF) +PK0 H1 H(CC[5]HH) +PK0 H2 H(CC[5]HH) +PK0 H3 H(CC[5]HH) +PK0 H4 H(CN[5]HH) +PK0 H5 H(CN[5]HH) +PK0 H6 H(CN[5]HH) +PK0 H7 H(C[6a]C[6a]2) +PK0 H8 H(C[6a]C[6a]2) +PK0 H9 H(C[6a]C[6a]2) +PK0 H10 H(C[6a]C[6a]2) +PK0 H11 H(OC[6a]) +PK0 H12 H(C[6a]C[6a]2) +PK0 H13 H(C[6a]C[6a]2) +PK0 H14 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PK0 O5 C5 DOUBLE n 1.209 0.0100 1.209 0.0100 -PK0 N4 C4 SINGLE n 1.455 0.0100 1.455 0.0100 -PK0 N4 C5 SINGLE n 1.361 0.0200 1.361 0.0200 -PK0 C5 N1 SINGLE n 1.415 0.0100 1.415 0.0100 -PK0 C51 F1 SINGLE n 1.329 0.0183 1.329 0.0183 -PK0 N4 C3 SINGLE n 1.475 0.0200 1.475 0.0200 -PK0 C41 N41 TRIPLE n 1.149 0.0200 1.149 0.0200 -PK0 C4A C41 SINGLE n 1.440 0.0102 1.440 0.0102 -PK0 C2A C3A DOUBLE y 1.382 0.0100 1.382 0.0100 -PK0 C3A C4A SINGLE y 1.392 0.0100 1.392 0.0100 -PK0 C1A C2A SINGLE y 1.379 0.0105 1.379 0.0105 -PK0 C4A C5A DOUBLE y 1.400 0.0153 1.400 0.0153 -PK0 C51 F3 SINGLE n 1.329 0.0183 1.329 0.0183 -PK0 N1 C1A SINGLE n 1.438 0.0100 1.438 0.0100 -PK0 C1A C6A DOUBLE y 1.381 0.0105 1.381 0.0105 -PK0 C2 N1 SINGLE n 1.395 0.0100 1.395 0.0100 -PK0 C31 C3 SINGLE n 1.527 0.0100 1.527 0.0100 -PK0 C5A C6A SINGLE y 1.393 0.0100 1.393 0.0100 -PK0 C5A C51 SINGLE n 1.509 0.0138 1.509 0.0138 -PK0 C51 F2 SINGLE n 1.329 0.0183 1.329 0.0183 -PK0 C2 C3 SINGLE n 1.534 0.0100 1.534 0.0100 -PK0 C3 C1B SINGLE n 1.532 0.0100 1.532 0.0100 -PK0 O2 C2 DOUBLE n 1.214 0.0100 1.214 0.0100 -PK0 C1B C6B SINGLE y 1.388 0.0100 1.388 0.0100 -PK0 C1B C2B DOUBLE y 1.388 0.0100 1.388 0.0100 -PK0 C5B C6B DOUBLE y 1.385 0.0100 1.385 0.0100 -PK0 C2B C3B SINGLE y 1.385 0.0100 1.385 0.0100 -PK0 C4B C5B SINGLE y 1.383 0.0100 1.383 0.0100 -PK0 C3B C4B DOUBLE y 1.383 0.0100 1.383 0.0100 -PK0 C4B O4 SINGLE n 1.374 0.0155 1.374 0.0155 -PK0 C31 H1 SINGLE n 1.089 0.0100 0.973 0.0146 -PK0 C31 H2 SINGLE n 1.089 0.0100 0.973 0.0146 -PK0 C31 H3 SINGLE n 1.089 0.0100 0.973 0.0146 -PK0 C4 H4 SINGLE n 1.089 0.0100 0.972 0.0143 -PK0 C4 H5 SINGLE n 1.089 0.0100 0.972 0.0143 -PK0 C4 H6 SINGLE n 1.089 0.0100 0.972 0.0143 -PK0 C2B H7 SINGLE n 1.082 0.0130 0.943 0.0164 -PK0 C3B H8 SINGLE n 1.082 0.0130 0.943 0.0169 -PK0 C5B H9 SINGLE n 1.082 0.0130 0.943 0.0169 -PK0 C6B H10 SINGLE n 1.082 0.0130 0.943 0.0164 -PK0 O4 H11 SINGLE n 0.966 0.0059 0.861 0.0200 -PK0 C2A H12 SINGLE n 1.082 0.0130 0.934 0.0100 -PK0 C3A H13 SINGLE n 1.082 0.0130 0.936 0.0143 -PK0 C6A H14 SINGLE n 1.082 0.0130 0.945 0.0101 +PK0 O5 C5 DOUBLE n 1.209 0.0100 1.209 0.0100 +PK0 N4 C4 SINGLE n 1.452 0.0100 1.452 0.0100 +PK0 N4 C5 SINGLE n 1.352 0.0152 1.352 0.0152 +PK0 C5 N1 SINGLE n 1.412 0.0200 1.412 0.0200 +PK0 C51 F1 SINGLE n 1.323 0.0200 1.323 0.0200 +PK0 N4 C3 SINGLE n 1.478 0.0152 1.478 0.0152 +PK0 C41 N41 TRIPLE n 1.143 0.0104 1.143 0.0104 +PK0 C4A C41 SINGLE n 1.442 0.0100 1.442 0.0100 +PK0 C2A C3A DOUBLE y 1.377 0.0100 1.377 0.0100 +PK0 C3A C4A SINGLE y 1.396 0.0100 1.396 0.0100 +PK0 C1A C2A SINGLE y 1.383 0.0101 1.383 0.0101 +PK0 C4A C5A DOUBLE y 1.401 0.0100 1.401 0.0100 +PK0 C51 F3 SINGLE n 1.323 0.0200 1.323 0.0200 +PK0 N1 C1A SINGLE n 1.428 0.0100 1.428 0.0100 +PK0 C1A C6A DOUBLE y 1.390 0.0122 1.390 0.0122 +PK0 C2 N1 SINGLE n 1.380 0.0100 1.380 0.0100 +PK0 C31 C3 SINGLE n 1.531 0.0100 1.531 0.0100 +PK0 C5A C6A SINGLE y 1.388 0.0144 1.388 0.0144 +PK0 C5A C51 SINGLE n 1.502 0.0100 1.502 0.0100 +PK0 C51 F2 SINGLE n 1.323 0.0200 1.323 0.0200 +PK0 C2 C3 SINGLE n 1.538 0.0100 1.538 0.0100 +PK0 C3 C1B SINGLE n 1.534 0.0100 1.534 0.0100 +PK0 O2 C2 DOUBLE n 1.210 0.0100 1.210 0.0100 +PK0 C1B C6B SINGLE y 1.389 0.0100 1.389 0.0100 +PK0 C1B C2B DOUBLE y 1.389 0.0100 1.389 0.0100 +PK0 C5B C6B DOUBLE y 1.385 0.0103 1.385 0.0103 +PK0 C2B C3B SINGLE y 1.385 0.0103 1.385 0.0103 +PK0 C4B C5B SINGLE y 1.383 0.0100 1.383 0.0100 +PK0 C3B C4B DOUBLE y 1.383 0.0100 1.383 0.0100 +PK0 C4B O4 SINGLE n 1.365 0.0137 1.365 0.0137 +PK0 C31 H1 SINGLE n 1.092 0.0100 0.973 0.0100 +PK0 C31 H2 SINGLE n 1.092 0.0100 0.973 0.0100 +PK0 C31 H3 SINGLE n 1.092 0.0100 0.973 0.0100 +PK0 C4 H4 SINGLE n 1.092 0.0100 0.974 0.0103 +PK0 C4 H5 SINGLE n 1.092 0.0100 0.974 0.0103 +PK0 C4 H6 SINGLE n 1.092 0.0100 0.974 0.0103 +PK0 C2B H7 SINGLE n 1.085 0.0150 0.943 0.0100 +PK0 C3B H8 SINGLE n 1.085 0.0150 0.942 0.0174 +PK0 C5B H9 SINGLE n 1.085 0.0150 0.942 0.0174 +PK0 C6B H10 SINGLE n 1.085 0.0150 0.943 0.0100 +PK0 O4 H11 SINGLE n 0.966 0.0059 0.858 0.0200 +PK0 C2A H12 SINGLE n 1.085 0.0150 0.937 0.0100 +PK0 C3A H13 SINGLE n 1.085 0.0150 0.940 0.0176 +PK0 C6A H14 SINGLE n 1.085 0.0150 0.941 0.0103 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -124,80 +172,81 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PK0 C4 N4 C5 123.664 1.50 -PK0 C4 N4 C3 124.008 2.33 -PK0 C5 N4 C3 112.328 1.50 -PK0 C3 C31 H1 109.468 1.50 -PK0 C3 C31 H2 109.468 1.50 -PK0 C3 C31 H3 109.468 1.50 -PK0 H1 C31 H2 109.475 1.50 -PK0 H1 C31 H3 109.475 1.50 -PK0 H2 C31 H3 109.475 1.50 -PK0 N4 C4 H4 109.480 1.50 -PK0 N4 C4 H5 109.480 1.50 -PK0 N4 C4 H6 109.480 1.50 -PK0 H4 C4 H5 109.462 1.50 -PK0 H4 C4 H6 109.462 1.50 -PK0 H5 C4 H6 109.462 1.50 -PK0 N1 C2 C3 108.754 1.71 -PK0 N1 C2 O2 124.653 1.50 -PK0 C3 C2 O2 126.593 1.50 -PK0 O5 C5 N4 126.522 1.50 -PK0 O5 C5 N1 125.384 1.62 -PK0 N4 C5 N1 108.083 2.16 -PK0 N4 C3 C31 111.398 1.50 -PK0 N4 C3 C2 100.593 1.50 -PK0 N4 C3 C1B 111.892 1.50 -PK0 C31 C3 C2 109.061 1.50 -PK0 C31 C3 C1B 112.916 2.41 -PK0 C2 C3 C1B 109.476 2.11 -PK0 C3 C1B C6B 120.903 1.50 -PK0 C3 C1B C2B 120.903 1.50 -PK0 C6B C1B C2B 118.194 1.50 -PK0 C1B C2B C3B 121.285 1.50 -PK0 C1B C2B H7 119.518 1.50 -PK0 C3B C2B H7 119.197 1.50 -PK0 C2B C3B C4B 119.881 1.50 -PK0 C2B C3B H8 120.116 1.50 -PK0 C4B C3B H8 120.003 1.50 -PK0 C5B C4B C3B 119.474 1.50 -PK0 C5B C4B O4 120.263 3.00 -PK0 C3B C4B O4 120.263 3.00 -PK0 C6B C5B C4B 119.881 1.50 -PK0 C6B C5B H9 120.116 1.50 -PK0 C4B C5B H9 120.003 1.50 -PK0 C1B C6B C5B 121.285 1.50 -PK0 C1B C6B H10 119.518 1.50 -PK0 C5B C6B H10 119.197 1.50 -PK0 C4B O4 H11 120.000 3.00 -PK0 C5 N1 C1A 124.031 1.50 -PK0 C5 N1 C2 112.626 1.50 -PK0 C1A N1 C2 123.343 1.64 -PK0 C2A C1A N1 119.626 1.50 -PK0 C2A C1A C6A 120.993 1.50 -PK0 N1 C1A C6A 119.381 1.50 -PK0 C3A C2A C1A 119.494 1.50 -PK0 C3A C2A H12 120.309 1.50 -PK0 C1A C2A H12 120.195 1.50 -PK0 C2A C3A C4A 120.345 1.50 -PK0 C2A C3A H13 119.651 1.50 -PK0 C4A C3A H13 120.004 1.50 -PK0 C41 C4A C3A 119.950 1.50 -PK0 C41 C4A C5A 120.178 1.54 -PK0 C3A C4A C5A 119.872 1.50 -PK0 C4A C5A C6A 118.834 1.50 -PK0 C4A C5A C51 121.263 1.50 -PK0 C6A C5A C51 119.903 1.50 -PK0 C1A C6A C5A 120.464 1.50 -PK0 C1A C6A H14 120.206 1.50 -PK0 C5A C6A H14 119.330 1.50 -PK0 N41 C41 C4A 177.968 1.50 -PK0 F1 C51 F3 105.974 1.50 -PK0 F1 C51 C5A 112.758 1.50 -PK0 F1 C51 F2 105.974 1.50 -PK0 F3 C51 C5A 112.758 1.50 -PK0 F3 C51 F2 105.974 1.50 -PK0 C5A C51 F2 112.758 1.50 +PK0 C4 N4 C5 122.989 3.00 +PK0 C4 N4 C3 124.414 2.01 +PK0 C5 N4 C3 112.597 1.50 +PK0 C3 C31 H1 109.484 1.50 +PK0 C3 C31 H2 109.484 1.50 +PK0 C3 C31 H3 109.484 1.50 +PK0 H1 C31 H2 109.468 1.50 +PK0 H1 C31 H3 109.468 1.50 +PK0 H2 C31 H3 109.468 1.50 +PK0 N4 C4 H4 109.466 1.50 +PK0 N4 C4 H5 109.466 1.50 +PK0 N4 C4 H6 109.466 1.50 +PK0 H4 C4 H5 109.447 1.93 +PK0 H4 C4 H6 109.447 1.93 +PK0 H5 C4 H6 109.447 1.93 +PK0 N1 C2 C3 108.287 1.50 +PK0 N1 C2 O2 125.052 1.50 +PK0 C3 C2 O2 126.661 1.50 +PK0 O5 C5 N4 126.771 2.17 +PK0 O5 C5 N1 125.317 1.50 +PK0 N4 C5 N1 107.912 3.00 +PK0 N4 C3 C31 109.757 1.50 +PK0 N4 C3 C2 101.070 1.50 +PK0 N4 C3 C1B 111.515 1.81 +PK0 C31 C3 C2 109.041 2.60 +PK0 C31 C3 C1B 113.431 3.00 +PK0 C2 C3 C1B 109.605 3.00 +PK0 C3 C1B C6B 120.900 2.39 +PK0 C3 C1B C2B 120.900 2.39 +PK0 C6B C1B C2B 118.200 1.50 +PK0 C1B C2B C3B 121.285 1.50 +PK0 C1B C2B H7 119.521 1.50 +PK0 C3B C2B H7 119.194 1.50 +PK0 C2B C3B C4B 119.858 1.50 +PK0 C2B C3B H8 120.119 1.50 +PK0 C4B C3B H8 120.023 1.50 +PK0 C5B C4B C3B 119.513 1.50 +PK0 C5B C4B O4 120.243 3.00 +PK0 C3B C4B O4 120.243 3.00 +PK0 C6B C5B C4B 119.858 1.50 +PK0 C6B C5B H9 120.119 1.50 +PK0 C4B C5B H9 120.023 1.50 +PK0 C1B C6B C5B 121.285 1.50 +PK0 C1B C6B H10 119.521 1.50 +PK0 C5B C6B H10 119.194 1.50 +PK0 C4B O4 H11 109.970 3.00 +PK0 C5 N1 C1A 124.484 1.50 +PK0 C5 N1 C2 112.225 1.50 +PK0 C1A N1 C2 123.292 2.85 +PK0 C2A C1A N1 120.268 1.50 +PK0 C2A C1A C6A 120.771 1.50 +PK0 N1 C1A C6A 118.961 1.50 +PK0 C3A C2A C1A 119.668 1.50 +PK0 C3A C2A H12 120.184 1.50 +PK0 C1A C2A H12 120.148 1.50 +PK0 C2A C3A C4A 120.381 1.50 +PK0 C2A C3A H13 119.579 1.50 +PK0 C4A C3A H13 120.040 1.50 +PK0 C41 C4A C3A 119.354 1.68 +PK0 C41 C4A C5A 121.420 1.50 +PK0 C3A C4A C5A 119.226 1.50 +PK0 C4A C5A C6A 118.823 1.50 +PK0 C4A C5A C51 120.911 1.50 +PK0 C6A C5A C51 120.266 1.79 +PK0 C1A C6A C5A 121.130 1.50 +PK0 C1A C6A H14 119.730 1.50 +PK0 C5A C6A H14 119.140 1.50 +PK0 N41 C41 C4A 180.000 3.00 +PK0 F1 C51 F3 105.767 3.00 +PK0 F1 C51 C5A 112.688 1.50 +PK0 F1 C51 F2 105.767 3.00 +PK0 F3 C51 C5A 112.688 1.50 +PK0 F3 C51 F2 105.767 3.00 +PK0 C5A C51 F2 112.688 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -208,30 +257,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PK0 sp2_sp3_7 C5 N4 C4 H4 150.000 10.0 6 -PK0 sp2_sp2_4 O5 C5 N4 C4 0.000 5.0 2 -PK0 sp2_sp3_17 C4 N4 C3 C31 -60.000 10.0 6 -PK0 const_34 C2B C3B C4B O4 180.000 10.0 2 -PK0 const_31 O4 C4B C5B C6B 180.000 10.0 2 -PK0 sp2_sp2_17 C5B C4B O4 H11 180.000 5.0 2 -PK0 const_25 C4B C5B C6B C1B 0.000 10.0 2 -PK0 sp2_sp2_13 C2A C1A N1 C5 180.000 5.0 2 -PK0 const_sp2_sp2_3 N1 C1A C2A C3A 180.000 5.0 2 -PK0 const_41 C2A C1A C6A C5A 0.000 10.0 2 -PK0 const_sp2_sp2_5 C1A C2A C3A C4A 0.000 5.0 2 -PK0 const_10 C2A C3A C4A C41 180.000 10.0 2 -PK0 const_16 C41 C4A C5A C51 0.000 10.0 2 -PK0 other_tor_1 N41 C41 C4A C3A 90.000 10.0 1 -PK0 sp3_sp3_1 N4 C3 C31 H1 180.000 10.0 3 -PK0 const_19 C51 C5A C6A C1A 180.000 10.0 2 -PK0 sp2_sp3_19 C4A C5A C51 F1 150.000 10.0 6 -PK0 sp2_sp2_11 O2 C2 N1 C5 180.000 5.0 2 -PK0 sp2_sp3_5 O2 C2 C3 C31 -60.000 10.0 6 -PK0 sp2_sp2_8 O5 C5 N1 C1A 0.000 5.0 2 -PK0 sp2_sp3_26 C6B C1B C3 C31 -90.000 10.0 6 -PK0 const_23 C3 C1B C6B C5B 180.000 10.0 2 -PK0 const_47 C3 C1B C2B C3B 180.000 10.0 2 -PK0 const_37 C1B C2B C3B C4B 0.000 10.0 2 +PK0 sp2_sp3_1 C5 N4 C4 H4 150.000 20.0 6 +PK0 sp2_sp2_1 O5 C5 N4 C4 0.000 5.0 1 +PK0 sp2_sp3_2 C4 N4 C3 C31 -60.000 20.0 6 +PK0 const_0 C2B C3B C4B O4 180.000 0.0 1 +PK0 const_1 O4 C4B C5B C6B 180.000 0.0 1 +PK0 sp2_sp2_2 C5B C4B O4 H11 180.000 5.0 2 +PK0 const_2 C4B C5B C6B C1B 0.000 0.0 1 +PK0 sp2_sp2_3 C2A C1A N1 C5 180.000 5.0 2 +PK0 const_3 N1 C1A C2A C3A 180.000 0.0 1 +PK0 const_4 C2A C1A C6A C5A 0.000 0.0 1 +PK0 const_5 C1A C2A C3A C4A 0.000 0.0 1 +PK0 const_6 C2A C3A C4A C41 180.000 0.0 1 +PK0 const_7 C41 C4A C5A C51 0.000 0.0 1 +PK0 sp3_sp3_1 N4 C3 C31 H1 180.000 10.0 3 +PK0 const_8 C51 C5A C6A C1A 180.000 0.0 1 +PK0 sp2_sp3_3 C4A C5A C51 F1 150.000 20.0 6 +PK0 sp2_sp2_4 O2 C2 N1 C5 180.000 5.0 1 +PK0 sp2_sp3_4 O2 C2 C3 C31 -60.000 20.0 6 +PK0 sp2_sp2_5 O5 C5 N1 C1A 0.000 5.0 1 +PK0 sp2_sp3_5 C6B C1B C3 C31 -90.000 20.0 6 +PK0 const_9 C3 C1B C6B C5B 180.000 0.0 1 +PK0 const_10 C3 C1B C2B C3B 180.000 0.0 1 +PK0 const_11 C1B C2B C3B C4B 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -240,72 +289,98 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -PK0 chir_1 C3 N4 C2 C1B negative -PK0 chir_2 C51 F1 F3 F2 both +PK0 chir_1 C3 N4 C2 C1B negative +PK0 chir_2 C51 F1 F3 F2 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PK0 plan-1 C1B 0.020 -PK0 plan-1 C2B 0.020 -PK0 plan-1 C3 0.020 -PK0 plan-1 C3B 0.020 -PK0 plan-1 C4B 0.020 -PK0 plan-1 C5B 0.020 -PK0 plan-1 C6B 0.020 -PK0 plan-1 H10 0.020 -PK0 plan-1 H7 0.020 -PK0 plan-1 H8 0.020 -PK0 plan-1 H9 0.020 -PK0 plan-1 O4 0.020 -PK0 plan-2 C1A 0.020 -PK0 plan-2 C2A 0.020 -PK0 plan-2 C3A 0.020 -PK0 plan-2 C41 0.020 -PK0 plan-2 C4A 0.020 -PK0 plan-2 C51 0.020 -PK0 plan-2 C5A 0.020 -PK0 plan-2 C6A 0.020 -PK0 plan-2 H12 0.020 -PK0 plan-2 H13 0.020 -PK0 plan-2 H14 0.020 -PK0 plan-2 N1 0.020 -PK0 plan-3 C3 0.020 -PK0 plan-3 C4 0.020 -PK0 plan-3 C5 0.020 -PK0 plan-3 N4 0.020 -PK0 plan-4 C2 0.020 -PK0 plan-4 C3 0.020 -PK0 plan-4 N1 0.020 -PK0 plan-4 O2 0.020 -PK0 plan-5 C5 0.020 -PK0 plan-5 N1 0.020 -PK0 plan-5 N4 0.020 -PK0 plan-5 O5 0.020 -PK0 plan-6 C1A 0.020 -PK0 plan-6 C2 0.020 -PK0 plan-6 C5 0.020 -PK0 plan-6 N1 0.020 +PK0 plan-1 C1B 0.020 +PK0 plan-1 C2B 0.020 +PK0 plan-1 C3 0.020 +PK0 plan-1 C3B 0.020 +PK0 plan-1 C4B 0.020 +PK0 plan-1 C5B 0.020 +PK0 plan-1 C6B 0.020 +PK0 plan-1 H10 0.020 +PK0 plan-1 H7 0.020 +PK0 plan-1 H8 0.020 +PK0 plan-1 H9 0.020 +PK0 plan-1 O4 0.020 +PK0 plan-2 C1A 0.020 +PK0 plan-2 C2A 0.020 +PK0 plan-2 C3A 0.020 +PK0 plan-2 C41 0.020 +PK0 plan-2 C4A 0.020 +PK0 plan-2 C51 0.020 +PK0 plan-2 C5A 0.020 +PK0 plan-2 C6A 0.020 +PK0 plan-2 H12 0.020 +PK0 plan-2 H13 0.020 +PK0 plan-2 H14 0.020 +PK0 plan-2 N1 0.020 +PK0 plan-3 C3 0.020 +PK0 plan-3 C4 0.020 +PK0 plan-3 C5 0.020 +PK0 plan-3 N4 0.020 +PK0 plan-4 C2 0.020 +PK0 plan-4 C3 0.020 +PK0 plan-4 N1 0.020 +PK0 plan-4 O2 0.020 +PK0 plan-5 C5 0.020 +PK0 plan-5 N1 0.020 +PK0 plan-5 N4 0.020 +PK0 plan-5 O5 0.020 +PK0 plan-6 C1A 0.020 +PK0 plan-6 C2 0.020 +PK0 plan-6 C5 0.020 +PK0 plan-6 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PK0 ring-1 N4 NO +PK0 ring-1 C2 NO +PK0 ring-1 C5 NO +PK0 ring-1 C3 NO +PK0 ring-1 N1 NO +PK0 ring-2 C1B YES +PK0 ring-2 C2B YES +PK0 ring-2 C3B YES +PK0 ring-2 C4B YES +PK0 ring-2 C5B YES +PK0 ring-2 C6B YES +PK0 ring-3 C1A YES +PK0 ring-3 C2A YES +PK0 ring-3 C3A YES +PK0 ring-3 C4A YES +PK0 ring-3 C5A YES +PK0 ring-3 C6A YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -PK0 SMILES ACDLabs 12.01 FC(F)(F)c3cc(N2C(=O)N(C)C(c1ccc(O)cc1)(C2=O)C)ccc3C#N -PK0 InChI InChI 1.03 InChI=1S/C19H14F3N3O3/c1-18(12-4-7-14(26)8-5-12)16(27)25(17(28)24(18)2)13-6-3-11(10-23)15(9-13)19(20,21)22/h3-9,26H,1-2H3/t18-/m1/s1 -PK0 InChIKey InChI 1.03 IHPVXUVRRPAUIQ-GOSISDBHSA-N -PK0 SMILES_CANONICAL CACTVS 3.370 CN1C(=O)N(c2ccc(C#N)c(c2)C(F)(F)F)C(=O)[C@@]1(C)c3ccc(O)cc3 -PK0 SMILES CACTVS 3.370 CN1C(=O)N(c2ccc(C#N)c(c2)C(F)(F)F)C(=O)[C]1(C)c3ccc(O)cc3 -PK0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C[C@]1(C(=O)N(C(=O)N1C)c2ccc(c(c2)C(F)(F)F)C#N)c3ccc(cc3)O -PK0 SMILES "OpenEye OEToolkits" 1.7.6 CC1(C(=O)N(C(=O)N1C)c2ccc(c(c2)C(F)(F)F)C#N)c3ccc(cc3)O +PK0 SMILES ACDLabs 12.01 "FC(F)(F)c3cc(N2C(=O)N(C)C(c1ccc(O)cc1)(C2=O)C)ccc3C#N" +PK0 InChI InChI 1.03 "InChI=1S/C19H14F3N3O3/c1-18(12-4-7-14(26)8-5-12)16(27)25(17(28)24(18)2)13-6-3-11(10-23)15(9-13)19(20,21)22/h3-9,26H,1-2H3/t18-/m1/s1" +PK0 InChIKey InChI 1.03 IHPVXUVRRPAUIQ-GOSISDBHSA-N +PK0 SMILES_CANONICAL CACTVS 3.370 "CN1C(=O)N(c2ccc(C#N)c(c2)C(F)(F)F)C(=O)[C@@]1(C)c3ccc(O)cc3" +PK0 SMILES CACTVS 3.370 "CN1C(=O)N(c2ccc(C#N)c(c2)C(F)(F)F)C(=O)[C]1(C)c3ccc(O)cc3" +PK0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@]1(C(=O)N(C(=O)N1C)c2ccc(c(c2)C(F)(F)F)C#N)c3ccc(cc3)O" +PK0 SMILES "OpenEye OEToolkits" 1.7.6 "CC1(C(=O)N(C(=O)N1C)c2ccc(c(c2)C(F)(F)F)C#N)c3ccc(cc3)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -PK0 acedrg 243 "dictionary generator" -PK0 acedrg_database 11 "data source" -PK0 rdkit 2017.03.2 "Chemoinformatics tool" -PK0 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PK0 acedrg 326 "dictionary generator" +PK0 acedrg_database 12 "data source" +PK0 rdkit 2023.03.3 "Chemoinformatics tool" +PK0 servalcat 0.4.120 'optimization tool' diff --git a/p/PPB.cif b/p/PPB.cif index c5ad4f37f..36a20aaac 100644 --- a/p/PPB.cif +++ b/p/PPB.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,151 +7,218 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PPB PPB "1-{[1-(2-AMINO-3-PHENYL-PROPIONYL)-PYRROLIDINE-2-CARBONYL]-AMINO}-2-(3-CYANO-PHENYL)-ETHANEBORONIC ACID" NON-POLYMER 60 32 . -# +PPB PPB "1-{[1-(2-AMINO-3-PHENYL-PROPIONYL)-PYRROLIDINE-2-CARBONYL]-AMINO}-2-(3-CYANO-PHENYL)-ETHANEBORONIC ACID" NON-POLYMER 60 32 . + data_comp_PPB -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PPB C3 C CH2 0 29.115 13.881 19.845 -PPB C4 C CR6 0 29.239 13.476 18.393 -PPB N1 N NH1 0 27.380 12.189 20.273 -PPB B1 B B 0 28.444 13.242 22.245 -PPB C2 C CH1 0 28.638 12.742 20.759 -PPB O2 O OH1 0 28.725 14.521 22.607 -PPB O1 O OH1 0 27.986 12.375 23.185 -PPB N5 N NR5 0 25.998 9.507 18.653 -PPB C7 C CH1 0 25.744 10.465 19.734 -PPB C8 C C 0 27.029 10.906 20.441 -PPB O3 O O 0 27.696 10.101 21.093 -PPB C9 C CH2 0 24.816 9.690 20.678 -PPB C10 C CH2 0 25.226 8.252 20.496 -PPB C11 C CH2 0 25.621 8.135 19.041 -PPB C12 C C 0 26.513 9.910 17.476 -PPB O4 O O 0 26.861 11.075 17.292 -PPB C14 C CH1 0 26.636 8.930 16.315 -PPB C16 C CR16 0 30.141 12.490 18.004 -PPB C23 C CR6 0 30.255 12.108 16.671 -PPB C24 C CR16 0 28.447 14.064 17.412 -PPB C25 C CR16 0 28.559 13.685 16.082 -PPB C5 C CR16 0 29.460 12.708 15.704 -PPB C6 C CSP 0 31.195 11.092 16.301 -PPB N2 N NSP 0 31.929 10.258 16.006 -PPB C13 C CH2 0 25.567 9.246 15.245 -PPB N6 N NT3 1 28.007 9.020 15.748 -PPB C17 C CR16 0 22.317 7.536 16.231 -PPB C18 C CR16 0 21.541 8.608 16.622 -PPB C19 C CR16 0 22.060 9.883 16.570 -PPB C20 C CR16 0 23.360 10.090 16.125 -PPB C21 C CR6 0 24.155 9.021 15.727 -PPB C22 C CR16 0 23.617 7.741 15.786 -PPB H31 H H 0 28.485 14.630 19.917 -PPB H32 H H 0 29.989 14.196 20.162 -PPB HN1 H H 0 26.820 12.744 19.853 -PPB H2 H H 0 29.322 12.037 20.742 -PPB HO2 H H 0 29.313 14.555 23.215 -PPB HO1 H H 0 28.416 12.442 23.912 -PPB H7 H H 0 25.268 11.253 19.380 -PPB H91 H H 0 24.940 9.975 21.609 -PPB H92 H H 0 23.877 9.820 20.428 -PPB H101 H H 0 24.481 7.651 20.701 -PPB H102 H H 0 25.981 8.029 21.079 -PPB H111 H H 0 26.378 7.521 18.933 -PPB H112 H H 0 24.872 7.811 18.498 -PPB H14 H H 0 26.498 8.015 16.639 -PPB H16 H H 0 30.682 12.080 18.659 -PPB H24 H H 0 27.827 14.733 17.655 -PPB H25 H H 0 28.018 14.095 15.434 -PPB H5 H H 0 29.531 12.455 14.800 -PPB H131 H H 0 25.726 8.681 14.460 -PPB H132 H H 0 25.662 10.180 14.964 -PPB HN61 H H 0 28.118 8.446 15.049 -PPB HN62 H H 0 28.643 8.814 16.367 -PPB H63 H H 0 28.191 9.857 15.440 -PPB H17 H H 0 21.965 6.661 16.266 -PPB H18 H H 0 20.657 8.468 16.924 -PPB H19 H H 0 21.531 10.619 16.836 -PPB H20 H H 0 23.708 10.967 16.092 -PPB H22 H H 0 24.143 7.003 15.521 +PPB C3 C3 C CH2 0 29.118 13.902 19.893 +PPB C4 C4 C CR6 0 29.213 13.491 18.439 +PPB N1 N1 N NH1 0 27.328 12.267 20.397 +PPB B1 B1 B B 0 28.719 13.407 22.356 +PPB C2 C2 C CH1 0 28.573 12.850 20.883 +PPB O2 O2 O OH1 0 28.163 14.602 22.728 +PPB O1 O1 O OH1 0 29.403 12.678 23.291 +PPB N5 N5 N NH0 0 25.968 9.477 18.594 +PPB C7 C7 C CH1 0 25.768 10.514 19.613 +PPB C8 C8 C C 0 27.068 10.943 20.303 +PPB O3 O3 O O 0 27.839 10.068 20.702 +PPB C9 C9 C CH2 0 24.759 9.886 20.589 +PPB C10 C10 C CH2 0 25.003 8.405 20.475 +PPB C11 C11 C CH2 0 25.434 8.172 19.042 +PPB C12 C12 C C 0 26.580 9.797 17.415 +PPB O4 O4 O O 0 27.035 10.919 17.204 +PPB C14 C14 C CH1 0 26.704 8.811 16.254 +PPB C16 C16 C CR16 0 30.134 12.531 18.023 +PPB C23 C23 C CR6 0 30.224 12.157 16.690 +PPB C24 C24 C CR16 0 28.401 14.073 17.469 +PPB C25 C25 C CR16 0 28.496 13.701 16.138 +PPB C5 C5 C CR16 0 29.406 12.742 15.741 +PPB C6 C6 C CSP 0 31.180 11.154 16.297 +PPB N2 N2 N NSP 0 31.937 10.357 15.985 +PPB C13 C13 C CH2 0 25.635 9.092 15.174 +PPB N6 N6 N NT3 1 28.109 8.818 15.737 +PPB C17 C17 C CR16 0 22.331 7.405 16.083 +PPB C18 C18 C CR16 0 21.558 8.478 16.459 +PPB C19 C19 C CR16 0 22.086 9.746 16.426 +PPB C20 C20 C CR16 0 23.393 9.947 16.013 +PPB C21 C21 C CR6 0 24.195 8.874 15.632 +PPB C22 C22 C CR16 0 23.639 7.598 15.668 +PPB H31 H31 H H 0 28.558 14.703 19.959 +PPB H32 H32 H H 0 30.011 14.168 20.194 +PPB HN1 HN1 H H 0 26.707 12.837 20.183 +PPB H2 H2 H H 0 29.251 12.128 20.896 +PPB HO2 HO2 H H 0 28.303 14.832 23.587 +PPB HO1 HO1 H H 0 29.445 13.055 24.108 +PPB H7 H7 H H 0 25.353 11.307 19.189 +PPB H91 H91 H H 0 23.834 10.109 20.330 +PPB H92 H92 H H 0 24.914 10.198 21.512 +PPB H101 H101 H H 0 24.181 7.901 20.675 +PPB H102 H102 H H 0 25.708 8.118 21.101 +PPB H111 H111 H H 0 26.126 7.474 18.995 +PPB H112 H112 H H 0 24.671 7.896 18.486 +PPB H14 H14 H H 0 26.576 7.888 16.576 +PPB H16 H16 H H 0 30.694 12.125 18.666 +PPB H24 H24 H H 0 27.773 14.730 17.724 +PPB H25 H25 H H 0 27.936 14.103 15.502 +PPB H5 H5 H H 0 29.465 12.492 14.834 +PPB H131 H131 H H 0 25.809 8.511 14.399 +PPB H132 H132 H H 0 25.734 10.020 14.865 +PPB HN61 HN61 H H 0 28.192 8.220 15.067 +PPB HN62 HN62 H H 0 28.676 8.594 16.402 +PPB H63 H63 H H 0 28.318 9.643 15.435 +PPB H17 H17 H H 0 21.969 6.534 16.105 +PPB H18 H18 H H 0 20.667 8.344 16.740 +PPB H19 H19 H H 0 21.557 10.484 16.684 +PPB H20 H20 H H 0 23.748 10.821 15.994 +PPB H22 H22 H H 0 24.163 6.856 15.413 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PPB C3 C(C[6a]C[6a]2)(CBHN)(H)2 +PPB C4 C[6a](C[6a]C[6a]H)2(CCHH){1|C<2>,1|C<3>,1|H<1>} +PPB N1 N(CC[5]O)(CBCH)(H) +PPB B1 B(CCHN)(OH)2 +PPB C2 C(CC[6a]HH)(BOO)(NCH)(H) +PPB O2 O(BCO)(H) +PPB O1 O(BCO)(H) +PPB N5 N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>} +PPB C7 C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>} +PPB C8 C(C[5]C[5]N[5]H)(NCH)(O) +PPB O3 O(CC[5]N) +PPB C9 C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>} +PPB C10 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|H<1>,2|C<3>} +PPB C11 C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>} +PPB C12 C(N[5]C[5]2)(CCHN)(O) +PPB O4 O(CN[5]C) +PPB C14 C(CC[6a]HH)(CN[5]O)(NH3)(H) +PPB C16 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +PPB C23 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|H<1>} +PPB C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +PPB C25 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|C<4>} +PPB C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +PPB C6 C(C[6a]C[6a]2)(N) +PPB N2 N(CC[6a]) +PPB C13 C(C[6a]C[6a]2)(CCHN)(H)2 +PPB N6 N(CCCH)(H)3 +PPB C17 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +PPB C18 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +PPB C19 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +PPB C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +PPB C21 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +PPB C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +PPB H31 H(CC[6a]CH) +PPB H32 H(CC[6a]CH) +PPB HN1 H(NCC) +PPB H2 H(CBCN) +PPB HO2 H(OB) +PPB HO1 H(OB) +PPB H7 H(C[5]C[5]N[5]C) +PPB H91 H(C[5]C[5]2H) +PPB H92 H(C[5]C[5]2H) +PPB H101 H(C[5]C[5]2H) +PPB H102 H(C[5]C[5]2H) +PPB H111 H(C[5]C[5]N[5]H) +PPB H112 H(C[5]C[5]N[5]H) +PPB H14 H(CCCN) +PPB H16 H(C[6a]C[6a]2) +PPB H24 H(C[6a]C[6a]2) +PPB H25 H(C[6a]C[6a]2) +PPB H5 H(C[6a]C[6a]2) +PPB H131 H(CC[6a]CH) +PPB H132 H(CC[6a]CH) +PPB HN61 H(NCHH) +PPB HN62 H(NCHH) +PPB H63 H(NCHH) +PPB H17 H(C[6a]C[6a]2) +PPB H18 H(C[6a]C[6a]2) +PPB H19 H(C[6a]C[6a]2) +PPB H20 H(C[6a]C[6a]2) +PPB H22 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PPB C3 C4 SINGLE n 1.512 0.0101 1.512 0.0101 -PPB C3 C2 SINGLE n 1.535 0.0102 1.535 0.0102 -PPB C4 C16 DOUBLE y 1.388 0.0100 1.388 0.0100 -PPB C4 C24 SINGLE y 1.385 0.0110 1.385 0.0110 -PPB N1 C2 SINGLE n 1.454 0.0100 1.454 0.0100 -PPB N1 C8 SINGLE n 1.335 0.0100 1.335 0.0100 -PPB B1 C2 SINGLE n 1.573 0.0200 1.573 0.0200 -PPB B1 O2 SINGLE n 1.358 0.0116 1.358 0.0116 -PPB B1 O1 SINGLE n 1.358 0.0116 1.358 0.0116 -PPB N5 C7 SINGLE n 1.463 0.0100 1.463 0.0100 -PPB N5 C11 SINGLE n 1.472 0.0100 1.472 0.0100 -PPB N5 C12 SINGLE n 1.337 0.0100 1.337 0.0100 -PPB C7 C8 SINGLE n 1.525 0.0113 1.525 0.0113 -PPB C7 C9 SINGLE n 1.533 0.0100 1.533 0.0100 -PPB C8 O3 DOUBLE n 1.231 0.0100 1.231 0.0100 -PPB C9 C10 SINGLE n 1.508 0.0200 1.508 0.0200 -PPB C10 C11 SINGLE n 1.512 0.0163 1.512 0.0163 -PPB C12 O4 DOUBLE n 1.227 0.0149 1.227 0.0149 -PPB C12 C14 SINGLE n 1.520 0.0100 1.520 0.0100 -PPB C14 C13 SINGLE n 1.544 0.0129 1.544 0.0129 -PPB C14 N6 SINGLE n 1.487 0.0147 1.487 0.0147 -PPB C16 C23 SINGLE y 1.389 0.0100 1.389 0.0100 -PPB C23 C5 DOUBLE y 1.384 0.0119 1.384 0.0119 -PPB C23 C6 SINGLE n 1.433 0.0140 1.433 0.0140 -PPB C24 C25 DOUBLE y 1.383 0.0105 1.383 0.0105 -PPB C25 C5 SINGLE y 1.377 0.0109 1.377 0.0109 -PPB C6 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -PPB C13 C21 SINGLE n 1.508 0.0100 1.508 0.0100 -PPB C17 C18 DOUBLE y 1.376 0.0124 1.376 0.0124 -PPB C17 C22 SINGLE y 1.386 0.0100 1.386 0.0100 -PPB C18 C19 SINGLE y 1.374 0.0127 1.374 0.0127 -PPB C19 C20 DOUBLE y 1.386 0.0100 1.386 0.0100 -PPB C20 C21 SINGLE y 1.385 0.0111 1.385 0.0111 -PPB C21 C22 DOUBLE y 1.385 0.0111 1.385 0.0111 -PPB C3 H31 SINGLE n 1.089 0.0100 0.981 0.0150 -PPB C3 H32 SINGLE n 1.089 0.0100 0.981 0.0150 -PPB N1 HN1 SINGLE n 1.016 0.0100 0.893 0.0200 -PPB C2 H2 SINGLE n 1.089 0.0100 0.983 0.0100 -PPB O2 HO2 SINGLE n 0.970 0.0120 0.847 0.0200 -PPB O1 HO1 SINGLE n 0.970 0.0120 0.847 0.0200 -PPB C7 H7 SINGLE n 1.089 0.0100 0.987 0.0200 -PPB C9 H91 SINGLE n 1.089 0.0100 0.981 0.0200 -PPB C9 H92 SINGLE n 1.089 0.0100 0.981 0.0200 -PPB C10 H101 SINGLE n 1.089 0.0100 0.980 0.0200 -PPB C10 H102 SINGLE n 1.089 0.0100 0.980 0.0200 -PPB C11 H111 SINGLE n 1.089 0.0100 0.980 0.0200 -PPB C11 H112 SINGLE n 1.089 0.0100 0.980 0.0200 -PPB C14 H14 SINGLE n 1.089 0.0100 0.986 0.0200 -PPB C16 H16 SINGLE n 1.082 0.0130 0.944 0.0123 -PPB C24 H24 SINGLE n 1.082 0.0130 0.944 0.0174 -PPB C25 H25 SINGLE n 1.082 0.0130 0.938 0.0101 -PPB C5 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -PPB C13 H131 SINGLE n 1.089 0.0100 0.980 0.0164 -PPB C13 H132 SINGLE n 1.089 0.0100 0.980 0.0164 -PPB N6 HN61 SINGLE n 1.036 0.0160 0.911 0.0200 -PPB N6 HN62 SINGLE n 1.036 0.0160 0.911 0.0200 -PPB N6 H63 SINGLE n 1.036 0.0160 0.911 0.0200 -PPB C17 H17 SINGLE n 1.082 0.0130 0.944 0.0175 -PPB C18 H18 SINGLE n 1.082 0.0130 0.944 0.0161 -PPB C19 H19 SINGLE n 1.082 0.0130 0.944 0.0175 -PPB C20 H20 SINGLE n 1.082 0.0130 0.944 0.0174 -PPB C22 H22 SINGLE n 1.082 0.0130 0.944 0.0174 +PPB C3 C4 SINGLE n 1.509 0.0100 1.509 0.0100 +PPB C3 C2 SINGLE n 1.538 0.0126 1.538 0.0126 +PPB C4 C16 DOUBLE y 1.389 0.0185 1.389 0.0185 +PPB C4 C24 SINGLE y 1.390 0.0116 1.390 0.0116 +PPB N1 C2 SINGLE n 1.453 0.0100 1.453 0.0100 +PPB N1 C8 SINGLE n 1.339 0.0114 1.339 0.0114 +PPB B1 C2 SINGLE n 1.580 0.0200 1.580 0.0200 +PPB B1 O2 SINGLE n 1.366 0.0100 1.366 0.0100 +PPB B1 O1 SINGLE n 1.366 0.0100 1.366 0.0100 +PPB N5 C7 SINGLE n 1.461 0.0100 1.461 0.0100 +PPB N5 C11 SINGLE n 1.472 0.0100 1.472 0.0100 +PPB N5 C12 SINGLE n 1.343 0.0121 1.343 0.0121 +PPB C7 C8 SINGLE n 1.524 0.0102 1.524 0.0102 +PPB C7 C9 SINGLE n 1.536 0.0100 1.536 0.0100 +PPB C8 O3 DOUBLE n 1.230 0.0100 1.230 0.0100 +PPB C9 C10 SINGLE n 1.509 0.0200 1.509 0.0200 +PPB C10 C11 SINGLE n 1.515 0.0184 1.515 0.0184 +PPB C12 O4 DOUBLE n 1.222 0.0142 1.222 0.0142 +PPB C12 C14 SINGLE n 1.520 0.0100 1.520 0.0100 +PPB C14 C13 SINGLE n 1.542 0.0100 1.542 0.0100 +PPB C14 N6 SINGLE n 1.487 0.0184 1.487 0.0184 +PPB C16 C23 SINGLE y 1.388 0.0100 1.388 0.0100 +PPB C23 C5 DOUBLE y 1.384 0.0100 1.384 0.0100 +PPB C23 C6 SINGLE n 1.440 0.0100 1.440 0.0100 +PPB C24 C25 DOUBLE y 1.383 0.0130 1.383 0.0130 +PPB C25 C5 SINGLE y 1.380 0.0112 1.380 0.0112 +PPB C6 N2 TRIPLE n 1.143 0.0104 1.143 0.0104 +PPB C13 C21 SINGLE n 1.523 0.0100 1.523 0.0100 +PPB C17 C18 DOUBLE y 1.376 0.0151 1.376 0.0151 +PPB C17 C22 SINGLE y 1.386 0.0131 1.386 0.0131 +PPB C18 C19 SINGLE y 1.375 0.0155 1.375 0.0155 +PPB C19 C20 DOUBLE y 1.386 0.0131 1.386 0.0131 +PPB C20 C21 SINGLE y 1.390 0.0116 1.390 0.0116 +PPB C21 C22 DOUBLE y 1.390 0.0116 1.390 0.0116 +PPB C3 H31 SINGLE n 1.092 0.0100 0.979 0.0110 +PPB C3 H32 SINGLE n 1.092 0.0100 0.979 0.0110 +PPB N1 HN1 SINGLE n 1.013 0.0120 0.865 0.0200 +PPB C2 H2 SINGLE n 1.092 0.0100 0.991 0.0200 +PPB O2 HO2 SINGLE n 0.966 0.0059 0.901 0.0200 +PPB O1 HO1 SINGLE n 0.966 0.0059 0.901 0.0200 +PPB C7 H7 SINGLE n 1.092 0.0100 0.990 0.0200 +PPB C9 H91 SINGLE n 1.092 0.0100 0.986 0.0200 +PPB C9 H92 SINGLE n 1.092 0.0100 0.986 0.0200 +PPB C10 H101 SINGLE n 1.092 0.0100 0.985 0.0200 +PPB C10 H102 SINGLE n 1.092 0.0100 0.985 0.0200 +PPB C11 H111 SINGLE n 1.092 0.0100 0.984 0.0200 +PPB C11 H112 SINGLE n 1.092 0.0100 0.984 0.0200 +PPB C14 H14 SINGLE n 1.092 0.0100 0.989 0.0200 +PPB C16 H16 SINGLE n 1.085 0.0150 0.945 0.0132 +PPB C24 H24 SINGLE n 1.085 0.0150 0.944 0.0143 +PPB C25 H25 SINGLE n 1.085 0.0150 0.938 0.0100 +PPB C5 H5 SINGLE n 1.085 0.0150 0.943 0.0163 +PPB C13 H131 SINGLE n 1.092 0.0100 0.983 0.0163 +PPB C13 H132 SINGLE n 1.092 0.0100 0.983 0.0163 +PPB N6 HN61 SINGLE n 1.018 0.0520 0.902 0.0102 +PPB N6 HN62 SINGLE n 1.018 0.0520 0.902 0.0102 +PPB N6 H63 SINGLE n 1.018 0.0520 0.902 0.0102 +PPB C17 H17 SINGLE n 1.085 0.0150 0.944 0.0180 +PPB C18 H18 SINGLE n 1.085 0.0150 0.944 0.0170 +PPB C19 H19 SINGLE n 1.085 0.0150 0.944 0.0180 +PPB C20 H20 SINGLE n 1.085 0.0150 0.944 0.0143 +PPB C22 H22 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -160,114 +226,115 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PPB C4 C3 C2 113.541 1.87 -PPB C4 C3 H31 108.906 1.50 -PPB C4 C3 H32 108.906 1.50 -PPB C2 C3 H31 108.791 1.50 -PPB C2 C3 H32 108.791 1.50 -PPB H31 C3 H32 107.735 1.50 -PPB C3 C4 C16 120.935 1.50 -PPB C3 C4 C24 120.935 1.50 -PPB C16 C4 C24 118.131 1.50 -PPB C2 N1 C8 121.868 1.50 -PPB C2 N1 HN1 118.744 1.85 -PPB C8 N1 HN1 119.382 2.56 -PPB C2 B1 O2 120.001 3.00 -PPB C2 B1 O1 120.000 3.00 -PPB O2 B1 O1 119.998 3.00 -PPB C3 C2 N1 110.746 1.50 -PPB C3 C2 B1 109.534 3.00 -PPB C3 C2 H2 108.316 1.50 -PPB N1 C2 B1 109.471 3.00 -PPB N1 C2 H2 108.254 1.50 -PPB B1 C2 H2 109.347 1.86 -PPB B1 O2 HO2 111.858 3.00 -PPB B1 O1 HO1 111.858 3.00 -PPB C7 N5 C11 112.727 1.50 -PPB C7 N5 C12 120.973 1.99 -PPB C11 N5 C12 126.301 3.00 -PPB N5 C7 C8 112.246 1.50 -PPB N5 C7 C9 103.192 1.50 -PPB N5 C7 H7 110.260 1.50 -PPB C8 C7 C9 111.268 1.50 -PPB C8 C7 H7 109.755 1.50 -PPB C9 C7 H7 110.282 1.50 -PPB N1 C8 C7 115.672 1.64 -PPB N1 C8 O3 123.141 1.50 -PPB C7 C8 O3 121.187 1.50 -PPB C7 C9 C10 103.507 1.50 -PPB C7 C9 H91 110.824 1.50 -PPB C7 C9 H92 110.824 1.50 -PPB C10 C9 H91 110.886 1.50 -PPB C10 C9 H92 110.886 1.50 -PPB H91 C9 H92 108.922 1.50 -PPB C9 C10 C11 104.327 2.00 -PPB C9 C10 H101 110.864 1.50 -PPB C9 C10 H102 110.864 1.50 -PPB C11 C10 H101 110.793 1.50 -PPB C11 C10 H102 110.793 1.50 -PPB H101 C10 H102 108.899 1.50 -PPB N5 C11 C10 103.293 1.50 -PPB N5 C11 H111 111.063 1.50 -PPB N5 C11 H112 111.063 1.50 -PPB C10 C11 H111 111.171 1.50 -PPB C10 C11 H112 111.171 1.50 -PPB H111 C11 H112 108.998 1.50 -PPB N5 C12 O4 121.346 1.50 -PPB N5 C12 C14 118.020 1.83 -PPB O4 C12 C14 120.635 1.85 -PPB C12 C14 C13 109.767 1.50 -PPB C12 C14 N6 109.935 2.65 -PPB C12 C14 H14 108.794 1.50 -PPB C13 C14 N6 112.810 3.00 -PPB C13 C14 H14 109.124 1.50 -PPB N6 C14 H14 108.765 1.50 -PPB C4 C16 C23 121.281 1.50 -PPB C4 C16 H16 118.938 1.50 -PPB C23 C16 H16 119.781 1.50 -PPB C16 C23 C5 120.554 1.50 -PPB C16 C23 C6 119.493 1.50 -PPB C5 C23 C6 119.953 1.50 -PPB C4 C24 C25 120.580 1.50 -PPB C4 C24 H24 119.612 1.50 -PPB C25 C24 H24 119.807 1.50 -PPB C24 C25 C5 120.184 1.50 -PPB C24 C25 H25 119.907 1.50 -PPB C5 C25 H25 119.907 1.50 -PPB C23 C5 C25 119.272 1.50 -PPB C23 C5 H5 120.604 1.50 -PPB C25 C5 H5 120.124 1.50 -PPB C23 C6 N2 177.968 1.50 -PPB C14 C13 C21 112.811 1.50 -PPB C14 C13 H131 109.085 1.50 -PPB C14 C13 H132 109.085 1.50 -PPB C21 C13 H131 108.862 1.50 -PPB C21 C13 H132 108.862 1.50 -PPB H131 C13 H132 107.782 1.50 -PPB C14 N6 HN61 114.753 3.00 -PPB C14 N6 HN62 114.753 3.00 -PPB C14 N6 H63 114.753 3.00 -PPB HN61 N6 HN62 109.028 2.41 -PPB HN61 N6 H63 109.028 2.41 -PPB HN62 N6 H63 109.028 2.41 -PPB C18 C17 C22 120.325 1.50 -PPB C18 C17 H17 119.883 1.50 -PPB C22 C17 H17 119.792 1.50 -PPB C17 C18 C19 120.043 1.50 -PPB C17 C18 H18 119.979 1.50 -PPB C19 C18 H18 119.979 1.50 -PPB C18 C19 C20 120.325 1.50 -PPB C18 C19 H19 119.883 1.50 -PPB C20 C19 H19 119.792 1.50 -PPB C19 C20 C21 120.624 1.50 -PPB C19 C20 H20 119.786 1.50 -PPB C21 C20 H20 119.591 1.50 -PPB C13 C21 C20 120.970 1.50 -PPB C13 C21 C22 120.970 1.50 -PPB C20 C21 C22 118.060 1.50 -PPB C17 C22 C21 120.624 1.50 -PPB C17 C22 H22 119.786 1.50 -PPB C21 C22 H22 119.591 1.50 +PPB C4 C3 C2 113.465 2.96 +PPB C4 C3 H31 108.878 1.50 +PPB C4 C3 H32 108.878 1.50 +PPB C2 C3 H31 108.753 1.50 +PPB C2 C3 H32 108.753 1.50 +PPB H31 C3 H32 107.699 2.39 +PPB C3 C4 C16 120.951 2.28 +PPB C3 C4 C24 120.951 2.28 +PPB C16 C4 C24 118.098 1.50 +PPB C2 N1 C8 121.610 2.42 +PPB C2 N1 HN1 119.023 3.00 +PPB C8 N1 HN1 119.367 3.00 +PPB C2 B1 O2 121.240 3.00 +PPB C2 B1 O1 121.240 3.00 +PPB O2 B1 O1 117.520 1.50 +PPB C3 C2 N1 111.022 1.70 +PPB C3 C2 B1 111.928 3.00 +PPB C3 C2 H2 108.362 1.91 +PPB N1 C2 B1 124.332 1.82 +PPB N1 C2 H2 108.177 1.50 +PPB B1 C2 H2 107.640 3.00 +PPB B1 O2 HO2 111.148 3.00 +PPB B1 O1 HO1 111.148 3.00 +PPB C7 N5 C11 112.412 1.50 +PPB C7 N5 C12 120.951 3.00 +PPB C11 N5 C12 126.637 3.00 +PPB N5 C7 C8 112.728 3.00 +PPB N5 C7 C9 103.260 1.50 +PPB N5 C7 H7 109.771 1.50 +PPB C8 C7 C9 111.511 2.10 +PPB C8 C7 H7 109.504 1.94 +PPB C9 C7 H7 110.057 1.56 +PPB N1 C8 C7 116.140 3.00 +PPB N1 C8 O3 122.915 1.94 +PPB C7 C8 O3 120.945 2.47 +PPB C7 C9 C10 103.478 1.50 +PPB C7 C9 H91 110.937 1.50 +PPB C7 C9 H92 110.937 1.50 +PPB C10 C9 H91 110.891 1.59 +PPB C10 C9 H92 110.891 1.59 +PPB H91 C9 H92 108.880 2.25 +PPB C9 C10 C11 104.260 3.00 +PPB C9 C10 H101 110.897 1.50 +PPB C9 C10 H102 110.897 1.50 +PPB C11 C10 H101 110.794 1.50 +PPB C11 C10 H102 110.794 1.50 +PPB H101 C10 H102 108.871 1.50 +PPB N5 C11 C10 102.887 1.50 +PPB N5 C11 H111 111.135 1.50 +PPB N5 C11 H112 111.135 1.50 +PPB C10 C11 H111 111.194 1.50 +PPB C10 C11 H112 111.194 1.50 +PPB H111 C11 H112 109.021 1.88 +PPB N5 C12 O4 120.876 1.50 +PPB N5 C12 C14 119.147 1.56 +PPB O4 C12 C14 119.977 3.00 +PPB C12 C14 C13 109.630 3.00 +PPB C12 C14 N6 109.752 3.00 +PPB C12 C14 H14 108.823 1.85 +PPB C13 C14 N6 113.399 3.00 +PPB C13 C14 H14 108.194 1.50 +PPB N6 C14 H14 106.780 3.00 +PPB C4 C16 C23 121.129 1.50 +PPB C4 C16 H16 118.952 1.50 +PPB C23 C16 H16 119.919 1.50 +PPB C16 C23 C5 120.628 1.50 +PPB C16 C23 C6 119.448 1.50 +PPB C5 C23 C6 119.924 1.50 +PPB C4 C24 C25 120.719 1.50 +PPB C4 C24 H24 119.541 1.50 +PPB C25 C24 H24 119.740 1.50 +PPB C24 C25 C5 120.268 1.50 +PPB C24 C25 H25 119.866 1.50 +PPB C5 C25 H25 119.866 1.50 +PPB C23 C5 C25 119.159 1.50 +PPB C23 C5 H5 120.635 1.50 +PPB C25 C5 H5 120.206 1.50 +PPB C23 C6 N2 180.000 3.00 +PPB C14 C13 C21 112.659 2.30 +PPB C14 C13 H131 109.058 1.50 +PPB C14 C13 H132 109.058 1.50 +PPB C21 C13 H131 108.859 1.50 +PPB C21 C13 H132 108.859 1.50 +PPB H131 C13 H132 107.843 2.16 +PPB C14 N6 HN61 109.447 1.50 +PPB C14 N6 HN62 109.447 1.50 +PPB C14 N6 H63 109.447 1.50 +PPB HN61 N6 HN62 109.032 3.00 +PPB HN61 N6 H63 109.032 3.00 +PPB HN62 N6 H63 109.032 3.00 +PPB C18 C17 C22 120.297 1.50 +PPB C18 C17 H17 119.907 1.50 +PPB C22 C17 H17 119.796 1.50 +PPB C17 C18 C19 119.995 1.50 +PPB C17 C18 H18 120.000 1.50 +PPB C19 C18 H18 120.000 1.50 +PPB C18 C19 C20 120.297 1.50 +PPB C18 C19 H19 119.907 1.50 +PPB C20 C19 H19 119.796 1.50 +PPB C19 C20 C21 120.673 1.50 +PPB C19 C20 H20 119.763 1.50 +PPB C21 C20 H20 119.564 1.50 +PPB C13 C21 C20 120.965 1.50 +PPB C13 C21 C22 120.965 1.50 +PPB C20 C21 C22 118.070 1.50 +PPB C17 C22 C21 120.673 1.50 +PPB C17 C22 H22 119.763 1.50 +PPB C21 C22 H22 119.564 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -278,37 +345,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PPB sp2_sp3_8 C16 C4 C3 C2 -90.000 10.0 6 -PPB sp3_sp3_28 N1 C2 C3 C4 180.000 10.0 3 -PPB sp3_sp3_10 C11 C10 C9 C7 60.000 10.0 3 -PPB sp3_sp3_19 C9 C10 C11 N5 -60.000 10.0 3 -PPB sp2_sp3_34 O4 C12 C14 C13 180.000 10.0 6 -PPB sp3_sp3_47 C21 C13 C14 C12 180.000 10.0 3 -PPB sp3_sp3_56 C12 C14 N6 HN61 180.000 10.0 3 -PPB const_sp2_sp2_6 C4 C16 C23 C6 180.000 5.0 2 -PPB const_11 C6 C23 C5 C25 180.000 10.0 2 -PPB other_tor_1 N2 C6 C23 C16 90.000 10.0 1 -PPB const_17 C4 C24 C25 C5 0.000 10.0 2 -PPB const_sp2_sp2_2 C23 C16 C4 C3 180.000 5.0 2 -PPB const_42 C25 C24 C4 C3 180.000 10.0 2 -PPB const_13 C24 C25 C5 C23 0.000 10.0 2 -PPB sp2_sp3_38 C20 C21 C13 C14 -90.000 10.0 6 -PPB const_21 C22 C17 C18 C19 0.000 10.0 2 -PPB const_45 C18 C17 C22 C21 0.000 10.0 2 -PPB const_25 C17 C18 C19 C20 0.000 10.0 2 -PPB const_29 C18 C19 C20 C21 0.000 10.0 2 -PPB const_34 C19 C20 C21 C13 180.000 10.0 2 -PPB sp2_sp3_13 C8 N1 C2 C3 0.000 10.0 6 -PPB sp2_sp2_3 O3 C8 N1 C2 0.000 5.0 2 -PPB const_39 C13 C21 C22 C17 180.000 10.0 2 -PPB sp3_sp3_37 O2 B1 C2 C3 180.000 10.0 3 -PPB sp3_sp3_43 C2 B1 O2 HO2 180.000 10.0 3 -PPB sp3_sp3_45 C2 B1 O1 HO1 180.000 10.0 3 -PPB sp2_sp3_22 C12 N5 C11 C10 180.000 10.0 6 -PPB sp2_sp2_7 O4 C12 N5 C7 0.000 5.0 2 -PPB sp2_sp3_5 C12 N5 C7 C8 -60.000 10.0 6 -PPB sp3_sp3_4 C8 C7 C9 C10 180.000 10.0 3 -PPB sp2_sp3_25 N1 C8 C7 N5 0.000 10.0 6 +PPB sp2_sp3_1 C16 C4 C3 C2 -90.000 20.0 6 +PPB sp3_sp3_1 N1 C2 C3 C4 180.000 10.0 3 +PPB sp3_sp3_2 C11 C10 C9 C7 60.000 10.0 3 +PPB sp3_sp3_3 C9 C10 C11 N5 -60.000 10.0 3 +PPB sp2_sp3_2 O4 C12 C14 C13 180.000 20.0 6 +PPB sp3_sp3_4 C21 C13 C14 C12 180.000 10.0 3 +PPB sp3_sp3_5 C12 C14 N6 HN61 180.000 10.0 3 +PPB const_0 C4 C16 C23 C6 180.000 0.0 1 +PPB const_1 C6 C23 C5 C25 180.000 0.0 1 +PPB const_2 C4 C24 C25 C5 0.000 0.0 1 +PPB const_3 C23 C16 C4 C3 180.000 0.0 1 +PPB const_4 C25 C24 C4 C3 180.000 0.0 1 +PPB const_5 C24 C25 C5 C23 0.000 0.0 1 +PPB sp2_sp3_3 C20 C21 C13 C14 -90.000 20.0 6 +PPB const_6 C22 C17 C18 C19 0.000 0.0 1 +PPB const_7 C18 C17 C22 C21 0.000 0.0 1 +PPB const_8 C17 C18 C19 C20 0.000 0.0 1 +PPB const_9 C18 C19 C20 C21 0.000 0.0 1 +PPB const_10 C19 C20 C21 C13 180.000 0.0 1 +PPB sp2_sp3_4 C8 N1 C2 C3 0.000 20.0 6 +PPB sp2_sp2_1 O3 C8 N1 C2 0.000 5.0 2 +PPB const_11 C13 C21 C22 C17 180.000 0.0 1 +PPB sp2_sp3_5 O2 B1 C2 C3 0.000 20.0 6 +PPB sp2_sp2_2 C2 B1 O2 HO2 180.000 5.0 2 +PPB sp2_sp2_3 C2 B1 O1 HO1 180.000 5.0 2 +PPB sp2_sp3_6 C12 N5 C11 C10 180.000 20.0 6 +PPB sp2_sp2_4 O4 C12 N5 C7 0.000 5.0 2 +PPB sp2_sp3_7 C12 N5 C7 C8 -60.000 20.0 6 +PPB sp3_sp3_6 C8 C7 C9 C10 180.000 10.0 3 +PPB sp2_sp3_8 N1 C8 C7 N5 0.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -317,77 +384,103 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -PPB chir_1 C2 N1 C3 B1 negative -PPB chir_2 C7 N5 C8 C9 positive -PPB chir_3 C14 N6 C12 C13 negative +PPB chir_1 C2 N1 C3 B1 negative +PPB chir_2 C7 N5 C8 C9 positive +PPB chir_3 C14 N6 C12 C13 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PPB plan-1 C16 0.020 -PPB plan-1 C23 0.020 -PPB plan-1 C24 0.020 -PPB plan-1 C25 0.020 -PPB plan-1 C3 0.020 -PPB plan-1 C4 0.020 -PPB plan-1 C5 0.020 -PPB plan-1 C6 0.020 -PPB plan-1 H16 0.020 -PPB plan-1 H24 0.020 -PPB plan-1 H25 0.020 -PPB plan-1 H5 0.020 -PPB plan-2 C13 0.020 -PPB plan-2 C17 0.020 -PPB plan-2 C18 0.020 -PPB plan-2 C19 0.020 -PPB plan-2 C20 0.020 -PPB plan-2 C21 0.020 -PPB plan-2 C22 0.020 -PPB plan-2 H17 0.020 -PPB plan-2 H18 0.020 -PPB plan-2 H19 0.020 -PPB plan-2 H20 0.020 -PPB plan-2 H22 0.020 -PPB plan-3 C2 0.020 -PPB plan-3 C8 0.020 -PPB plan-3 HN1 0.020 -PPB plan-3 N1 0.020 -PPB plan-4 B1 0.020 -PPB plan-4 C2 0.020 -PPB plan-4 O1 0.020 -PPB plan-4 O2 0.020 -PPB plan-5 C11 0.020 -PPB plan-5 C12 0.020 -PPB plan-5 C7 0.020 -PPB plan-5 N5 0.020 -PPB plan-6 C7 0.020 -PPB plan-6 C8 0.020 -PPB plan-6 N1 0.020 -PPB plan-6 O3 0.020 -PPB plan-7 C12 0.020 -PPB plan-7 C14 0.020 -PPB plan-7 N5 0.020 -PPB plan-7 O4 0.020 +PPB plan-1 C16 0.020 +PPB plan-1 C23 0.020 +PPB plan-1 C24 0.020 +PPB plan-1 C25 0.020 +PPB plan-1 C3 0.020 +PPB plan-1 C4 0.020 +PPB plan-1 C5 0.020 +PPB plan-1 C6 0.020 +PPB plan-1 H16 0.020 +PPB plan-1 H24 0.020 +PPB plan-1 H25 0.020 +PPB plan-1 H5 0.020 +PPB plan-2 C13 0.020 +PPB plan-2 C17 0.020 +PPB plan-2 C18 0.020 +PPB plan-2 C19 0.020 +PPB plan-2 C20 0.020 +PPB plan-2 C21 0.020 +PPB plan-2 C22 0.020 +PPB plan-2 H17 0.020 +PPB plan-2 H18 0.020 +PPB plan-2 H19 0.020 +PPB plan-2 H20 0.020 +PPB plan-2 H22 0.020 +PPB plan-3 C2 0.020 +PPB plan-3 C8 0.020 +PPB plan-3 HN1 0.020 +PPB plan-3 N1 0.020 +PPB plan-4 B1 0.020 +PPB plan-4 C2 0.020 +PPB plan-4 O1 0.020 +PPB plan-4 O2 0.020 +PPB plan-5 C11 0.020 +PPB plan-5 C12 0.020 +PPB plan-5 C7 0.020 +PPB plan-5 N5 0.020 +PPB plan-6 C7 0.020 +PPB plan-6 C8 0.020 +PPB plan-6 N1 0.020 +PPB plan-6 O3 0.020 +PPB plan-7 C12 0.020 +PPB plan-7 C14 0.020 +PPB plan-7 N5 0.020 +PPB plan-7 O4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PPB ring-1 N5 NO +PPB ring-1 C7 NO +PPB ring-1 C9 NO +PPB ring-1 C10 NO +PPB ring-1 C11 NO +PPB ring-2 C4 YES +PPB ring-2 C16 YES +PPB ring-2 C23 YES +PPB ring-2 C24 YES +PPB ring-2 C25 YES +PPB ring-2 C5 YES +PPB ring-3 C17 YES +PPB ring-3 C18 YES +PPB ring-3 C19 YES +PPB ring-3 C20 YES +PPB ring-3 C21 YES +PPB ring-3 C22 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -PPB SMILES ACDLabs 10.04 O=C(NC(B(O)O)Cc1cccc(C#N)c1)C3N(C(=O)C(N)Cc2ccccc2)CCC3 -PPB SMILES_CANONICAL CACTVS 3.341 N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3cccc(c3)C#N)B(O)O -PPB SMILES CACTVS 3.341 N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](Cc3cccc(c3)C#N)B(O)O -PPB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 B([C@H](Cc1cccc(c1)C#N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)N)(O)O -PPB SMILES "OpenEye OEToolkits" 1.5.0 B(C(Cc1cccc(c1)C#N)NC(=O)C2CCCN2C(=O)C(Cc3ccccc3)N)(O)O -PPB InChI InChI 1.03 InChI=1S/C23H27BN4O4/c25-15-18-9-4-8-17(12-18)14-21(24(31)32)27-22(29)20-10-5-11-28(20)23(30)19(26)13-16-6-2-1-3-7-16/h1-4,6-9,12,19-21,31-32H,5,10-11,13-14,26H2,(H,27,29)/t19-,20+,21+/m1/s1 -PPB InChIKey InChI 1.03 UFOIPTZMXQILSG-HKBOAZHASA-N +PPB SMILES ACDLabs 10.04 "O=C(NC(B(O)O)Cc1cccc(C#N)c1)C3N(C(=O)C(N)Cc2ccccc2)CCC3" +PPB SMILES_CANONICAL CACTVS 3.341 "N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3cccc(c3)C#N)B(O)O" +PPB SMILES CACTVS 3.341 "N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](Cc3cccc(c3)C#N)B(O)O" +PPB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "B([C@H](Cc1cccc(c1)C#N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)N)(O)O" +PPB SMILES "OpenEye OEToolkits" 1.5.0 "B(C(Cc1cccc(c1)C#N)NC(=O)C2CCCN2C(=O)C(Cc3ccccc3)N)(O)O" +PPB InChI InChI 1.03 "InChI=1S/C23H27BN4O4/c25-15-18-9-4-8-17(12-18)14-21(24(31)32)27-22(29)20-10-5-11-28(20)23(30)19(26)13-16-6-2-1-3-7-16/h1-4,6-9,12,19-21,31-32H,5,10-11,13-14,26H2,(H,27,29)/t19-,20+,21+/m1/s1" +PPB InChIKey InChI 1.03 UFOIPTZMXQILSG-HKBOAZHASA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -PPB acedrg 243 "dictionary generator" -PPB acedrg_database 11 "data source" -PPB rdkit 2017.03.2 "Chemoinformatics tool" -PPB refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PPB acedrg 326 "dictionary generator" +PPB acedrg_database 12 "data source" +PPB rdkit 2023.03.3 "Chemoinformatics tool" +PPB servalcat 0.4.120 'optimization tool' diff --git a/p/PQ0.cif b/p/PQ0.cif index 97229564d..93f2abb49 100644 --- a/p/PQ0.cif +++ b/p/PQ0.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,66 +7,91 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PQ0 PQ0 2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDINE-5-CARBONITRILE NON-POLYMER 18 13 . -# +PQ0 PQ0 "2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDINE-5-CARBONITRILE" NON-POLYMER 18 13 . + data_comp_PQ0 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PQ0 N1 N NR6 0 34.363 37.172 79.315 -PQ0 C2 C CR6 0 35.548 37.858 79.477 -PQ0 N3 N NRD6 0 36.142 38.549 78.498 -PQ0 C4 C CR56 0 35.492 38.535 77.304 -PQ0 C5 C CR56 0 34.273 37.859 77.050 -PQ0 C6 C CR6 0 33.657 37.128 78.109 -PQ0 O6 O O 0 32.594 36.490 78.036 -PQ0 C7 C CR5 0 33.965 38.118 75.673 -PQ0 C10 C CSP 0 32.833 37.650 74.949 -PQ0 N11 N NSP 0 31.905 37.261 74.395 -PQ0 C8 C CR15 0 34.974 38.913 75.164 -PQ0 N9 N NR5 0 35.888 39.157 76.156 -PQ0 N2 N NH2 0 36.110 37.810 80.693 -PQ0 HN1 H H 0 34.021 36.730 80.016 -PQ0 H8 H H 0 35.044 39.245 74.286 -PQ0 HN9 H H 0 36.619 39.643 76.064 -PQ0 HN21 H H 0 36.472 38.531 81.035 -PQ0 HN22 H H 0 36.115 37.057 81.142 +PQ0 N1 N1 N NH1 0 1.273 -0.999 0.951 +PQ0 C2 C2 C CR6 0 1.929 0.072 0.404 +PQ0 N3 N3 N N20 0 1.320 0.993 -0.342 +PQ0 C4 C4 C CR56 0 -0.001 0.795 -0.523 +PQ0 C5 C5 C CR56 0 -0.746 -0.286 0.008 +PQ0 C6 C6 C CR6 0 -0.071 -1.254 0.800 +PQ0 O6 O6 O O 0 -0.578 -2.253 1.334 +PQ0 C7 C7 C CR5 0 -2.095 -0.096 -0.434 +PQ0 C10 C10 C CSP 0 -3.202 -0.938 -0.144 +PQ0 N11 N11 N NSP 0 -4.093 -1.615 0.089 +PQ0 C8 C8 C CR15 0 -2.111 1.061 -1.195 +PQ0 N9 N9 N NH1 0 -0.848 1.589 -1.242 +PQ0 N2 N2 N NH2 0 3.249 0.177 0.647 +PQ0 HN1 HN1 H H 0 1.719 -1.569 1.428 +PQ0 H8 H8 H H 0 -2.867 1.426 -1.612 +PQ0 HN9 HN9 H H 0 -0.613 2.326 -1.669 +PQ0 HN21 HN21 H H 0 3.699 0.852 0.311 +PQ0 HN22 HN22 H H 0 3.669 -0.420 1.136 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PQ0 N1 N[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]N)(H){2|C<3>} +PQ0 C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a]H)(NHH){1|C<3>,1|N<3>,1|O<1>} +PQ0 N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){2|H<1>,3|C<3>} +PQ0 C4 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<2>,1|H<1>,1|O<1>,2|N<3>} +PQ0 C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]O){1|C<3>,3|H<1>} +PQ0 C6 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a]H)(O){1|C<2>,1|C<3>,1|N<2>,2|N<3>} +PQ0 O6 O(C[6a]C[5a,6a]N[6a]) +PQ0 C7 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN){1|H<1>,1|N<2>,1|N<3>,1|O<1>} +PQ0 C10 C(C[5a]C[5a,6a]C[5a])(N) +PQ0 N11 N(CC[5a]) +PQ0 C8 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>} +PQ0 N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|C<2>,2|C<3>} +PQ0 N2 N(C[6a]N[6a]2)(H)2 +PQ0 HN1 H(N[6a]C[6a]2) +PQ0 H8 H(C[5a]C[5a]N[5a]) +PQ0 HN9 H(N[5a]C[5a,6a]C[5a]) +PQ0 HN21 H(NC[6a]H) +PQ0 HN22 H(NC[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PQ0 N1 C2 SINGLE y 1.374 0.0100 1.374 0.0100 -PQ0 N1 C6 SINGLE y 1.395 0.0119 1.395 0.0119 -PQ0 C2 N3 DOUBLE y 1.332 0.0108 1.332 0.0108 -PQ0 C2 N2 SINGLE n 1.340 0.0101 1.340 0.0101 -PQ0 N3 C4 SINGLE y 1.355 0.0100 1.355 0.0100 -PQ0 C4 C5 DOUBLE y 1.417 0.0153 1.417 0.0153 -PQ0 C4 N9 SINGLE y 1.363 0.0100 1.363 0.0100 -PQ0 C5 C6 SINGLE y 1.422 0.0154 1.422 0.0154 -PQ0 C5 C7 SINGLE y 1.438 0.0100 1.438 0.0100 -PQ0 C6 O6 DOUBLE n 1.242 0.0112 1.242 0.0112 -PQ0 C7 C10 SINGLE n 1.423 0.0100 1.423 0.0100 -PQ0 C7 C8 DOUBLE y 1.379 0.0200 1.379 0.0200 -PQ0 C10 N11 TRIPLE n 1.149 0.0200 1.149 0.0200 -PQ0 C8 N9 SINGLE y 1.364 0.0124 1.364 0.0124 -PQ0 N1 HN1 SINGLE n 1.016 0.0100 0.895 0.0200 -PQ0 C8 H8 SINGLE n 1.082 0.0130 0.941 0.0142 -PQ0 N9 HN9 SINGLE n 1.016 0.0100 0.883 0.0200 -PQ0 N2 HN21 SINGLE n 1.016 0.0100 0.877 0.0200 -PQ0 N2 HN22 SINGLE n 1.016 0.0100 0.877 0.0200 +PQ0 N1 C2 SINGLE y 1.368 0.0126 1.368 0.0126 +PQ0 N1 C6 SINGLE y 1.382 0.0200 1.382 0.0200 +PQ0 C2 N3 DOUBLE y 1.330 0.0116 1.330 0.0116 +PQ0 C2 N2 SINGLE n 1.341 0.0143 1.341 0.0143 +PQ0 N3 C4 SINGLE y 1.347 0.0100 1.347 0.0100 +PQ0 C4 C5 DOUBLE y 1.419 0.0163 1.419 0.0163 +PQ0 C4 N9 SINGLE y 1.363 0.0100 1.363 0.0100 +PQ0 C5 C6 SINGLE y 1.422 0.0100 1.422 0.0100 +PQ0 C5 C7 SINGLE y 1.436 0.0100 1.436 0.0100 +PQ0 C6 O6 DOUBLE n 1.241 0.0103 1.241 0.0103 +PQ0 C7 C10 SINGLE n 1.421 0.0100 1.421 0.0100 +PQ0 C7 C8 DOUBLE y 1.385 0.0142 1.385 0.0142 +PQ0 C10 N11 TRIPLE n 1.143 0.0100 1.143 0.0100 +PQ0 C8 N9 SINGLE y 1.365 0.0124 1.365 0.0124 +PQ0 N1 HN1 SINGLE n 1.013 0.0120 0.867 0.0100 +PQ0 C8 H8 SINGLE n 1.085 0.0150 0.938 0.0112 +PQ0 N9 HN9 SINGLE n 1.013 0.0120 0.884 0.0200 +PQ0 N2 HN21 SINGLE n 1.013 0.0120 0.877 0.0200 +PQ0 N2 HN22 SINGLE n 1.013 0.0120 0.877 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -75,35 +99,36 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PQ0 C2 N1 C6 123.892 1.50 -PQ0 C2 N1 HN1 118.339 2.71 -PQ0 C6 N1 HN1 117.769 1.86 -PQ0 N1 C2 N3 123.503 1.50 -PQ0 N1 C2 N2 116.626 1.50 -PQ0 N3 C2 N2 119.871 1.50 -PQ0 C2 N3 C4 114.066 1.50 -PQ0 N3 C4 C5 124.978 1.50 -PQ0 N3 C4 N9 126.408 1.65 -PQ0 C5 C4 N9 108.615 1.50 -PQ0 C4 C5 C6 119.116 1.50 -PQ0 C4 C5 C7 106.871 1.50 -PQ0 C6 C5 C7 134.013 2.09 -PQ0 N1 C6 C5 114.445 1.50 -PQ0 N1 C6 O6 119.634 1.50 -PQ0 C5 C6 O6 125.921 1.50 -PQ0 C5 C7 C10 126.630 1.50 -PQ0 C5 C7 C8 108.132 1.50 -PQ0 C10 C7 C8 125.238 2.24 -PQ0 C7 C10 N11 178.257 1.50 -PQ0 C7 C8 N9 107.966 1.50 -PQ0 C7 C8 H8 127.335 1.50 -PQ0 N9 C8 H8 124.699 1.50 -PQ0 C4 N9 C8 108.416 1.50 -PQ0 C4 N9 HN9 125.914 1.50 -PQ0 C8 N9 HN9 125.670 1.67 -PQ0 C2 N2 HN21 119.868 1.50 -PQ0 C2 N2 HN22 119.868 1.50 -PQ0 HN21 N2 HN22 120.263 1.96 +PQ0 C2 N1 C6 125.232 1.50 +PQ0 C2 N1 HN1 118.072 2.97 +PQ0 C6 N1 HN1 116.696 3.00 +PQ0 N1 C2 N3 123.160 1.50 +PQ0 N1 C2 N2 116.846 1.50 +PQ0 N3 C2 N2 119.994 1.50 +PQ0 C2 N3 C4 113.870 1.50 +PQ0 N3 C4 C5 124.767 1.50 +PQ0 N3 C4 N9 126.752 2.85 +PQ0 C5 C4 N9 108.481 1.50 +PQ0 C4 C5 C6 118.755 1.50 +PQ0 C4 C5 C7 107.238 1.51 +PQ0 C6 C5 C7 134.007 3.00 +PQ0 N1 C6 C5 114.215 1.50 +PQ0 N1 C6 O6 119.779 1.50 +PQ0 C5 C6 O6 126.005 2.09 +PQ0 C5 C7 C10 126.035 2.00 +PQ0 C5 C7 C8 107.783 1.50 +PQ0 C10 C7 C8 126.182 3.00 +PQ0 C7 C10 N11 180.000 3.00 +PQ0 C7 C8 N9 108.020 3.00 +PQ0 C7 C8 H8 126.343 3.00 +PQ0 N9 C8 H8 125.637 1.50 +PQ0 C4 N9 C8 108.473 1.50 +PQ0 C4 N9 HN9 125.520 1.50 +PQ0 C8 N9 HN9 126.012 1.50 +PQ0 C2 N2 HN21 119.712 3.00 +PQ0 C2 N2 HN22 119.712 3.00 +PQ0 HN21 N2 HN22 120.576 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -114,61 +139,86 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PQ0 const_sp2_sp2_3 N2 C2 N1 C6 180.000 5.0 2 -PQ0 const_31 O6 C6 N1 C2 180.000 10.0 2 -PQ0 const_25 C7 C8 N9 C4 0.000 10.0 2 -PQ0 sp2_sp2_1 N1 C2 N2 HN21 180.000 5.0 2 -PQ0 const_sp2_sp2_6 N2 C2 N3 C4 180.000 5.0 2 -PQ0 const_sp2_sp2_7 C5 C4 N3 C2 0.000 5.0 2 -PQ0 const_35 N3 C4 N9 C8 180.000 10.0 2 -PQ0 const_sp2_sp2_9 N3 C4 C5 C6 0.000 5.0 2 -PQ0 const_14 C4 C5 C6 O6 180.000 10.0 2 -PQ0 const_18 C4 C5 C7 C10 180.000 10.0 2 -PQ0 const_23 C10 C7 C8 N9 180.000 10.0 2 -PQ0 other_tor_1 N11 C10 C7 C5 90.000 10.0 1 +PQ0 const_0 N2 C2 N1 C6 180.000 0.0 1 +PQ0 const_1 O6 C6 N1 C2 180.000 0.0 1 +PQ0 const_2 C7 C8 N9 C4 0.000 0.0 1 +PQ0 sp2_sp2_1 N1 C2 N2 HN21 180.000 5.0 2 +PQ0 const_3 N2 C2 N3 C4 180.000 0.0 1 +PQ0 const_4 C5 C4 N3 C2 0.000 0.0 1 +PQ0 const_5 N3 C4 N9 C8 180.000 0.0 1 +PQ0 const_6 N3 C4 C5 C6 0.000 0.0 1 +PQ0 const_7 C4 C5 C6 O6 180.000 0.0 1 +PQ0 const_8 C4 C5 C7 C10 180.000 0.0 1 +PQ0 const_9 C10 C7 C8 N9 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PQ0 plan-1 C10 0.020 -PQ0 plan-1 C2 0.020 -PQ0 plan-1 C4 0.020 -PQ0 plan-1 C5 0.020 -PQ0 plan-1 C6 0.020 -PQ0 plan-1 C7 0.020 -PQ0 plan-1 C8 0.020 -PQ0 plan-1 H8 0.020 -PQ0 plan-1 HN1 0.020 -PQ0 plan-1 HN9 0.020 -PQ0 plan-1 N1 0.020 -PQ0 plan-1 N2 0.020 -PQ0 plan-1 N3 0.020 -PQ0 plan-1 N9 0.020 -PQ0 plan-1 O6 0.020 -PQ0 plan-2 C2 0.020 -PQ0 plan-2 HN21 0.020 -PQ0 plan-2 HN22 0.020 -PQ0 plan-2 N2 0.020 +PQ0 plan-1 C2 0.020 +PQ0 plan-1 C4 0.020 +PQ0 plan-1 C5 0.020 +PQ0 plan-1 C6 0.020 +PQ0 plan-1 C7 0.020 +PQ0 plan-1 HN1 0.020 +PQ0 plan-1 N1 0.020 +PQ0 plan-1 N2 0.020 +PQ0 plan-1 N3 0.020 +PQ0 plan-1 N9 0.020 +PQ0 plan-1 O6 0.020 +PQ0 plan-2 C10 0.020 +PQ0 plan-2 C4 0.020 +PQ0 plan-2 C5 0.020 +PQ0 plan-2 C6 0.020 +PQ0 plan-2 C7 0.020 +PQ0 plan-2 C8 0.020 +PQ0 plan-2 H8 0.020 +PQ0 plan-2 HN9 0.020 +PQ0 plan-2 N3 0.020 +PQ0 plan-2 N9 0.020 +PQ0 plan-3 C2 0.020 +PQ0 plan-3 HN21 0.020 +PQ0 plan-3 HN22 0.020 +PQ0 plan-3 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PQ0 ring-1 N1 YES +PQ0 ring-1 C2 YES +PQ0 ring-1 N3 YES +PQ0 ring-1 C4 YES +PQ0 ring-1 C5 YES +PQ0 ring-1 C6 YES +PQ0 ring-2 C4 YES +PQ0 ring-2 C5 YES +PQ0 ring-2 C7 YES +PQ0 ring-2 C8 YES +PQ0 ring-2 N9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -PQ0 SMILES ACDLabs 10.04 N#Cc1cnc2N=C(NC(=O)c12)N -PQ0 SMILES_CANONICAL CACTVS 3.341 NC1=Nc2[nH]cc(C#N)c2C(=O)N1 -PQ0 SMILES CACTVS 3.341 NC1=Nc2[nH]cc(C#N)c2C(=O)N1 -PQ0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(c2c([nH]1)N=C(NC2=O)N)C#N -PQ0 SMILES "OpenEye OEToolkits" 1.5.0 c1c(c2c([nH]1)N=C(NC2=O)N)C#N -PQ0 InChI InChI 1.03 InChI=1S/C7H5N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H4,9,10,11,12,13) -PQ0 InChIKey InChI 1.03 FMKSMYDYKXQYRV-UHFFFAOYSA-N +PQ0 SMILES ACDLabs 10.04 "N#Cc1cnc2N=C(NC(=O)c12)N" +PQ0 SMILES_CANONICAL CACTVS 3.341 "NC1=Nc2[nH]cc(C#N)c2C(=O)N1" +PQ0 SMILES CACTVS 3.341 "NC1=Nc2[nH]cc(C#N)c2C(=O)N1" +PQ0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(c2c([nH]1)N=C(NC2=O)N)C#N" +PQ0 SMILES "OpenEye OEToolkits" 1.5.0 "c1c(c2c([nH]1)N=C(NC2=O)N)C#N" +PQ0 InChI InChI 1.03 "InChI=1S/C7H5N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H4,9,10,11,12,13)" +PQ0 InChIKey InChI 1.03 FMKSMYDYKXQYRV-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -PQ0 acedrg 243 "dictionary generator" -PQ0 acedrg_database 11 "data source" -PQ0 rdkit 2017.03.2 "Chemoinformatics tool" -PQ0 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PQ0 acedrg 326 "dictionary generator" +PQ0 acedrg_database 12 "data source" +PQ0 rdkit 2023.03.3 "Chemoinformatics tool" +PQ0 servalcat 0.4.120 'optimization tool' diff --git a/p/PU1.cif b/p/PU1.cif index bc746c243..7ed9528af 100644 --- a/p/PU1.cif +++ b/p/PU1.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,133 +7,191 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PU1 PU1 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE NON-POLYMER 51 30 . -# +PU1 PU1 "8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE" NON-POLYMER 51 30 . + data_comp_PU1 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PU1 CL CL CL 0 2.566 14.056 23.025 -PU1 C13 C CR6 0 4.035 13.361 23.631 -PU1 C15 C CR6 0 4.999 14.239 24.124 -PU1 O3 O O2 0 4.807 15.597 24.139 -PU1 C20 C CH3 0 4.236 16.122 25.335 -PU1 C17 C CR6 0 6.204 13.732 24.623 -PU1 O2 O O2 0 7.142 14.621 25.106 -PU1 C19 C CH3 0 8.008 15.173 24.118 -PU1 C16 C CR6 0 6.422 12.349 24.619 -PU1 O1 O O2 0 7.627 11.941 25.125 -PU1 C18 C CH3 0 8.551 11.345 24.220 -PU1 C14 C CR16 0 5.449 11.491 24.121 -PU1 C12 C CR6 0 4.230 11.976 23.624 -PU1 C6 C CH2 0 3.184 11.020 23.080 -PU1 C5 C CR5 0 1.988 10.848 23.965 -PU1 N3 N NRD5 0 0.822 11.428 23.759 -PU1 C2 C CR56 0 0.006 10.993 24.797 -PU1 C3 C CR6 0 -1.336 11.246 25.154 -PU1 N5 N NH2 0 -2.138 12.052 24.459 -PU1 C1 C CR56 0 0.702 10.135 25.623 -PU1 N1 N NRD6 0 0.194 9.540 26.715 -PU1 C4 C CR6 0 -1.079 9.834 26.979 -PU1 N2 N NRD6 0 -1.839 10.640 26.261 -PU1 N4 N NT 0 1.971 10.025 25.103 -PU1 C7 C CH2 0 3.035 9.202 25.683 -PU1 C8 C CH2 0 2.808 7.714 25.491 -PU1 C9 C CH2 0 3.039 7.253 24.054 -PU1 C10 C CSP 0 4.478 7.083 23.729 -PU1 C11 C CSP 0 5.617 6.996 23.430 -PU1 F F F 0 -1.629 9.265 28.058 -PU1 H201 H H 0 4.815 15.919 26.088 -PU1 H202 H H 0 3.363 15.723 25.480 -PU1 H203 H H 0 4.142 17.085 25.250 -PU1 H191 H H 0 7.483 15.660 23.461 -PU1 H192 H H 0 8.497 14.458 23.678 -PU1 H193 H H 0 8.635 15.780 24.543 -PU1 H181 H H 0 8.754 11.970 23.505 -PU1 H182 H H 0 8.162 10.538 23.845 -PU1 H183 H H 0 9.368 11.120 24.695 -PU1 H14 H H 0 5.607 10.560 24.124 -PU1 H6C1 H H 0 3.599 10.148 22.945 -PU1 H6C2 H H 0 2.888 11.340 22.208 -PU1 H5N1 H H 0 -2.953 11.793 24.267 -PU1 H5N2 H H 0 -1.845 12.836 24.197 -PU1 H7C1 H H 0 3.091 9.396 26.640 -PU1 H7C2 H H 0 3.885 9.450 25.279 -PU1 H8C1 H H 0 1.890 7.494 25.752 -PU1 H8C2 H H 0 3.414 7.221 26.084 -PU1 H9C1 H H 0 2.649 7.911 23.437 -PU1 H9C2 H H 0 2.578 6.397 23.913 -PU1 H11 H H 0 6.543 7.021 23.192 +PU1 CL CL CL CL 0 0.822 -0.199 -2.298 +PU1 C13 C13 C CR6 0 -0.784 0.025 -1.555 +PU1 C15 C15 C CR6 0 -1.864 -0.518 -2.241 +PU1 O3 O3 O O 0 -1.486 -1.151 -3.411 +PU1 C20 C20 C CH3 0 -2.385 -1.800 -4.318 +PU1 C17 C17 C CR6 0 -3.138 -0.358 -1.681 +PU1 O2 O2 O O 0 -4.179 -0.920 -2.406 +PU1 C19 C19 C CH3 0 -5.593 -0.971 -2.183 +PU1 C16 C16 C CR6 0 -3.295 0.330 -0.461 +PU1 O1 O1 O O 0 -4.593 0.425 -0.009 +PU1 C18 C18 C CH3 0 -4.943 1.056 1.231 +PU1 C14 C14 C CR16 0 -2.176 0.853 0.179 +PU1 C12 C12 C CR6 0 -0.903 0.713 -0.357 +PU1 C6 C6 C CH2 0 0.303 1.289 0.364 +PU1 C5 C5 C CR5 0 1.073 0.287 1.164 +PU1 N3 N3 N N20 0 0.552 -0.849 1.598 +PU1 C2 C2 C CR56 0 1.564 -1.488 2.295 +PU1 C3 C3 C CR6 0 1.644 -2.714 2.980 +PU1 N5 N5 N NH2 0 0.624 -3.570 3.079 +PU1 C1 C1 C CR56 0 2.704 -0.716 2.282 +PU1 N1 N1 N N20 0 3.855 -1.057 2.869 +PU1 C4 C4 C CR6 0 3.846 -2.230 3.493 +PU1 N2 N2 N N20 0 2.823 -3.039 3.567 +PU1 N4 N4 N NH0 0 2.378 0.413 1.565 +PU1 C7 C7 C CH2 0 3.315 1.509 1.301 +PU1 C8 C8 C CH2 0 4.101 1.307 0.009 +PU1 C9 C9 C CH2 0 5.088 2.423 -0.336 +PU1 C10 C10 C CSP 0 4.471 3.528 -1.074 +PU1 C11 C11 C CSP 0 3.978 4.414 -1.674 +PU1 F F F F 0 4.978 -2.613 4.095 +PU1 H201 H201 H H 0 -2.847 -2.521 -3.862 +PU1 H202 H202 H H 0 -1.877 -2.166 -5.060 +PU1 H203 H203 H H 0 -3.028 -1.157 -4.658 +PU1 H191 H191 H H 0 -5.776 -1.434 -1.349 +PU1 H192 H192 H H 0 -6.014 -1.451 -2.914 +PU1 H193 H193 H H 0 -5.951 -0.069 -2.144 +PU1 H181 H181 H H 0 -4.492 0.606 1.964 +PU1 H182 H182 H H 0 -5.903 0.998 1.360 +PU1 H183 H183 H H 0 -4.677 1.990 1.208 +PU1 H14 H14 H H 0 -2.269 1.318 0.995 +PU1 H6C1 H6C1 H H 0 0.003 2.000 0.963 +PU1 H6C2 H6C2 H H 0 0.894 1.698 -0.297 +PU1 H5N1 H5N1 H H 0 0.721 -4.327 3.519 +PU1 H5N2 H5N2 H H 0 -0.149 -3.377 2.704 +PU1 H7C1 H7C1 H H 0 3.943 1.573 2.050 +PU1 H7C2 H7C2 H H 0 2.824 2.355 1.256 +PU1 H8C1 H8C1 H H 0 3.464 1.212 -0.728 +PU1 H8C2 H8C2 H H 0 4.595 0.466 0.079 +PU1 H9C1 H9C1 H H 0 5.808 2.043 -0.880 +PU1 H9C2 H9C2 H H 0 5.507 2.777 0.477 +PU1 H11 H11 H H 0 3.579 5.130 -2.160 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PU1 CL Cl(C[6a]C[6a]2) +PU1 C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(Cl){1|C<3>,1|H<1>,1|O<2>} +PU1 C15 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|O<2>} +PU1 O3 O(C[6a]C[6a]2)(CH3) +PU1 C20 C(OC[6a])(H)3 +PU1 C17 C[6a](C[6a]C[6a]O)2(OC){1|Cl<1>,1|C<3>,1|H<1>} +PU1 O2 O(C[6a]C[6a]2)(CH3) +PU1 C19 C(OC[6a])(H)3 +PU1 C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|O<2>} +PU1 O1 O(C[6a]C[6a]2)(CH3) +PU1 C18 C(OC[6a])(H)3 +PU1 C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|Cl<1>,1|C<3>,1|O<2>} +PU1 C12 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5a]HH){1|C<3>,2|O<2>} +PU1 C6 C(C[5a]N[5a]2)(C[6a]C[6a]2)(H)2 +PU1 C5 C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CC[6a]HH){1|C<3>,1|N<2>} +PU1 N3 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<4>,1|N<3>,2|N<2>} +PU1 C2 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,2|C<4>} +PU1 C3 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|F<1>,1|N<2>,1|N<3>} +PU1 N5 N(C[6a]C[5a,6a]N[6a])(H)2 +PU1 C1 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<4>,1|F<1>,1|N<2>,1|N<3>} +PU1 N1 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]F){1|C<4>,1|N<2>,2|C<3>} +PU1 C4 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(F){1|C<3>,2|N<3>} +PU1 N2 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]F){1|C<3>,1|N<2>} +PU1 N4 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(CCHH){2|C<3>} +PU1 C7 C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2 +PU1 C8 C(CN[5a]HH)(CCHH)(H)2 +PU1 C9 C(CCHH)(CC)(H)2 +PU1 C10 C(CCHH)(CH) +PU1 C11 C(CC)(H) +PU1 F F(C[6a]N[6a]2) +PU1 H201 H(CHHO) +PU1 H202 H(CHHO) +PU1 H203 H(CHHO) +PU1 H191 H(CHHO) +PU1 H192 H(CHHO) +PU1 H193 H(CHHO) +PU1 H181 H(CHHO) +PU1 H182 H(CHHO) +PU1 H183 H(CHHO) +PU1 H14 H(C[6a]C[6a]2) +PU1 H6C1 H(CC[5a]C[6a]H) +PU1 H6C2 H(CC[5a]C[6a]H) +PU1 H5N1 H(NC[6a]H) +PU1 H5N2 H(NC[6a]H) +PU1 H7C1 H(CN[5a]CH) +PU1 H7C2 H(CN[5a]CH) +PU1 H8C1 H(CCCH) +PU1 H8C2 H(CCCH) +PU1 H9C1 H(CCCH) +PU1 H9C2 H(CCCH) +PU1 H11 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PU1 CL C13 SINGLE n 1.733 0.0100 1.733 0.0100 -PU1 C13 C15 DOUBLE y 1.390 0.0100 1.390 0.0100 -PU1 C13 C12 SINGLE y 1.390 0.0100 1.390 0.0100 -PU1 C15 O3 SINGLE n 1.370 0.0100 1.370 0.0100 -PU1 C15 C17 SINGLE y 1.395 0.0100 1.395 0.0100 -PU1 O3 C20 SINGLE n 1.424 0.0117 1.424 0.0117 -PU1 C17 O2 SINGLE n 1.377 0.0100 1.377 0.0100 -PU1 C17 C16 DOUBLE y 1.397 0.0100 1.397 0.0100 -PU1 O2 C19 SINGLE n 1.424 0.0117 1.424 0.0117 -PU1 C16 O1 SINGLE n 1.368 0.0100 1.368 0.0100 -PU1 C16 C14 SINGLE y 1.386 0.0100 1.386 0.0100 -PU1 O1 C18 SINGLE n 1.424 0.0117 1.424 0.0117 -PU1 C14 C12 DOUBLE y 1.397 0.0102 1.397 0.0102 -PU1 C12 C6 SINGLE n 1.514 0.0100 1.514 0.0100 -PU1 C6 C5 SINGLE n 1.495 0.0100 1.495 0.0100 -PU1 C5 N3 DOUBLE y 1.314 0.0100 1.314 0.0100 -PU1 C5 N4 SINGLE y 1.389 0.0200 1.389 0.0200 -PU1 N3 C2 SINGLE y 1.390 0.0100 1.390 0.0100 -PU1 C2 C3 DOUBLE y 1.409 0.0100 1.409 0.0100 -PU1 C2 C1 SINGLE y 1.383 0.0100 1.383 0.0100 -PU1 C3 N5 SINGLE n 1.332 0.0100 1.332 0.0100 -PU1 C3 N2 SINGLE y 1.352 0.0100 1.352 0.0100 -PU1 C1 N1 DOUBLE y 1.341 0.0100 1.341 0.0100 -PU1 C1 N4 SINGLE y 1.384 0.0181 1.384 0.0181 -PU1 N1 C4 SINGLE y 1.327 0.0100 1.327 0.0100 -PU1 C4 N2 DOUBLE y 1.313 0.0100 1.313 0.0100 -PU1 C4 F SINGLE n 1.338 0.0144 1.338 0.0144 -PU1 N4 C7 SINGLE n 1.464 0.0101 1.464 0.0101 -PU1 C7 C8 SINGLE n 1.516 0.0135 1.516 0.0135 -PU1 C8 C9 SINGLE n 1.526 0.0105 1.526 0.0105 -PU1 C9 C10 SINGLE n 1.485 0.0200 1.485 0.0200 -PU1 C10 C11 TRIPLE n 1.180 0.0167 1.180 0.0167 -PU1 C20 H201 SINGLE n 1.089 0.0100 0.971 0.0157 -PU1 C20 H202 SINGLE n 1.089 0.0100 0.971 0.0157 -PU1 C20 H203 SINGLE n 1.089 0.0100 0.971 0.0157 -PU1 C19 H191 SINGLE n 1.089 0.0100 0.971 0.0157 -PU1 C19 H192 SINGLE n 1.089 0.0100 0.971 0.0157 -PU1 C19 H193 SINGLE n 1.089 0.0100 0.971 0.0157 -PU1 C18 H181 SINGLE n 1.089 0.0100 0.971 0.0157 -PU1 C18 H182 SINGLE n 1.089 0.0100 0.971 0.0157 -PU1 C18 H183 SINGLE n 1.089 0.0100 0.971 0.0157 -PU1 C14 H14 SINGLE n 1.082 0.0130 0.945 0.0164 -PU1 C6 H6C1 SINGLE n 1.089 0.0100 0.975 0.0100 -PU1 C6 H6C2 SINGLE n 1.089 0.0100 0.975 0.0100 -PU1 N5 H5N1 SINGLE n 1.016 0.0100 0.877 0.0200 -PU1 N5 H5N2 SINGLE n 1.016 0.0100 0.877 0.0200 -PU1 C7 H7C1 SINGLE n 1.089 0.0100 0.978 0.0180 -PU1 C7 H7C2 SINGLE n 1.089 0.0100 0.978 0.0180 -PU1 C8 H8C1 SINGLE n 1.089 0.0100 0.980 0.0146 -PU1 C8 H8C2 SINGLE n 1.089 0.0100 0.980 0.0146 -PU1 C9 H9C1 SINGLE n 1.089 0.0100 0.983 0.0183 -PU1 C9 H9C2 SINGLE n 1.089 0.0100 0.983 0.0183 -PU1 C11 H11 SINGLE n 1.048 0.0100 0.950 0.0200 +PU1 CL C13 SINGLE n 1.781 0.0200 1.781 0.0200 +PU1 C13 C15 DOUBLE y 1.388 0.0123 1.388 0.0123 +PU1 C13 C12 SINGLE y 1.390 0.0130 1.390 0.0130 +PU1 C15 O3 SINGLE n 1.370 0.0100 1.370 0.0100 +PU1 C15 C17 SINGLE y 1.385 0.0100 1.385 0.0100 +PU1 O3 C20 SINGLE n 1.424 0.0142 1.424 0.0142 +PU1 C17 O2 SINGLE n 1.377 0.0100 1.377 0.0100 +PU1 C17 C16 DOUBLE y 1.396 0.0100 1.396 0.0100 +PU1 O2 C19 SINGLE n 1.424 0.0142 1.424 0.0142 +PU1 C16 O1 SINGLE n 1.368 0.0100 1.368 0.0100 +PU1 C16 C14 SINGLE y 1.386 0.0100 1.386 0.0100 +PU1 O1 C18 SINGLE n 1.424 0.0142 1.424 0.0142 +PU1 C14 C12 DOUBLE y 1.392 0.0100 1.392 0.0100 +PU1 C12 C6 SINGLE n 1.515 0.0100 1.515 0.0100 +PU1 C6 C5 SINGLE n 1.491 0.0100 1.491 0.0100 +PU1 C5 N3 DOUBLE y 1.319 0.0100 1.319 0.0100 +PU1 C5 N4 SINGLE y 1.362 0.0105 1.362 0.0105 +PU1 N3 C2 SINGLE y 1.390 0.0152 1.390 0.0152 +PU1 C2 C3 DOUBLE y 1.408 0.0100 1.408 0.0100 +PU1 C2 C1 SINGLE y 1.384 0.0100 1.384 0.0100 +PU1 C3 N5 SINGLE n 1.333 0.0108 1.333 0.0108 +PU1 C3 N2 SINGLE y 1.354 0.0111 1.354 0.0111 +PU1 C1 N1 DOUBLE y 1.338 0.0121 1.338 0.0121 +PU1 C1 N4 SINGLE y 1.376 0.0128 1.376 0.0128 +PU1 N1 C4 SINGLE y 1.327 0.0100 1.327 0.0100 +PU1 C4 N2 DOUBLE y 1.303 0.0100 1.303 0.0100 +PU1 C4 F SINGLE n 1.338 0.0144 1.338 0.0144 +PU1 N4 C7 SINGLE n 1.462 0.0100 1.462 0.0100 +PU1 C7 C8 SINGLE n 1.518 0.0194 1.518 0.0194 +PU1 C8 C9 SINGLE n 1.526 0.0100 1.526 0.0100 +PU1 C9 C10 SINGLE n 1.465 0.0110 1.465 0.0110 +PU1 C10 C11 TRIPLE n 1.178 0.0132 1.178 0.0132 +PU1 C20 H201 SINGLE n 1.092 0.0100 0.971 0.0159 +PU1 C20 H202 SINGLE n 1.092 0.0100 0.971 0.0159 +PU1 C20 H203 SINGLE n 1.092 0.0100 0.971 0.0159 +PU1 C19 H191 SINGLE n 1.092 0.0100 0.971 0.0159 +PU1 C19 H192 SINGLE n 1.092 0.0100 0.971 0.0159 +PU1 C19 H193 SINGLE n 1.092 0.0100 0.971 0.0159 +PU1 C18 H181 SINGLE n 1.092 0.0100 0.971 0.0159 +PU1 C18 H182 SINGLE n 1.092 0.0100 0.971 0.0159 +PU1 C18 H183 SINGLE n 1.092 0.0100 0.971 0.0159 +PU1 C14 H14 SINGLE n 1.085 0.0150 0.945 0.0144 +PU1 C6 H6C1 SINGLE n 1.092 0.0100 0.977 0.0100 +PU1 C6 H6C2 SINGLE n 1.092 0.0100 0.977 0.0100 +PU1 N5 H5N1 SINGLE n 1.013 0.0120 0.880 0.0200 +PU1 N5 H5N2 SINGLE n 1.013 0.0120 0.880 0.0200 +PU1 C7 H7C1 SINGLE n 1.092 0.0100 0.979 0.0105 +PU1 C7 H7C2 SINGLE n 1.092 0.0100 0.979 0.0105 +PU1 C8 H8C1 SINGLE n 1.092 0.0100 0.978 0.0135 +PU1 C8 H8C2 SINGLE n 1.092 0.0100 0.978 0.0135 +PU1 C9 H9C1 SINGLE n 1.092 0.0100 0.979 0.0200 +PU1 C9 H9C2 SINGLE n 1.092 0.0100 0.979 0.0200 +PU1 C11 H11 SINGLE n 1.044 0.0220 0.953 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -142,95 +199,96 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PU1 CL C13 C15 117.965 1.50 -PU1 CL C13 C12 120.023 1.50 -PU1 C15 C13 C12 122.011 1.50 -PU1 C13 C15 O3 122.222 1.50 -PU1 C13 C15 C17 119.518 1.50 -PU1 O3 C15 C17 118.261 2.33 -PU1 C15 O3 C20 115.139 1.50 -PU1 O3 C20 H201 109.428 1.50 -PU1 O3 C20 H202 109.428 1.50 -PU1 O3 C20 H203 109.428 1.50 -PU1 H201 C20 H202 109.509 1.50 -PU1 H201 C20 H203 109.509 1.50 -PU1 H202 C20 H203 109.509 1.50 -PU1 C15 C17 O2 118.135 2.33 -PU1 C15 C17 C16 119.806 1.50 -PU1 O2 C17 C16 122.059 1.50 -PU1 C17 O2 C19 114.431 1.50 -PU1 O2 C19 H191 109.428 1.50 -PU1 O2 C19 H192 109.428 1.50 -PU1 O2 C19 H193 109.428 1.50 -PU1 H191 C19 H192 109.509 1.50 -PU1 H191 C19 H193 109.509 1.50 -PU1 H192 C19 H193 109.509 1.50 -PU1 C17 C16 O1 115.126 1.50 -PU1 C17 C16 C14 120.193 1.50 -PU1 O1 C16 C14 124.681 1.50 -PU1 C16 O1 C18 117.276 1.50 -PU1 O1 C18 H181 109.428 1.50 -PU1 O1 C18 H182 109.428 1.50 -PU1 O1 C18 H183 109.428 1.50 -PU1 H181 C18 H182 109.509 1.50 -PU1 H181 C18 H183 109.509 1.50 -PU1 H182 C18 H183 109.509 1.50 -PU1 C16 C14 C12 120.859 1.50 -PU1 C16 C14 H14 119.781 1.50 -PU1 C12 C14 H14 119.360 1.50 -PU1 C13 C12 C14 117.614 1.50 -PU1 C13 C12 C6 121.034 1.50 -PU1 C14 C12 C6 121.352 1.50 -PU1 C12 C6 C5 113.215 1.50 -PU1 C12 C6 H6C1 108.789 1.50 -PU1 C12 C6 H6C2 108.789 1.50 -PU1 C5 C6 H6C1 108.929 1.50 -PU1 C5 C6 H6C2 108.929 1.50 -PU1 H6C1 C6 H6C2 107.751 1.50 -PU1 C6 C5 N3 124.788 1.50 -PU1 C6 C5 N4 122.617 1.62 -PU1 N3 C5 N4 112.594 1.94 -PU1 C5 N3 C2 105.084 1.50 -PU1 N3 C2 C3 132.310 1.50 -PU1 N3 C2 C1 110.628 1.50 -PU1 C3 C2 C1 117.063 1.50 -PU1 C2 C3 N5 123.283 1.50 -PU1 C2 C3 N2 118.568 1.50 -PU1 N5 C3 N2 118.149 1.50 -PU1 C3 N5 H5N1 119.723 1.50 -PU1 C3 N5 H5N2 119.723 1.50 -PU1 H5N1 N5 H5N2 120.554 1.88 -PU1 C2 C1 N1 125.398 1.50 -PU1 C2 C1 N4 108.205 1.69 -PU1 N1 C1 N4 126.397 1.56 -PU1 C1 N1 C4 115.583 1.50 -PU1 N1 C4 N2 124.601 1.50 -PU1 N1 C4 F 117.635 1.50 -PU1 N2 C4 F 117.764 1.50 -PU1 C3 N2 C4 118.786 1.50 -PU1 C5 N4 C1 107.594 1.50 -PU1 C5 N4 C7 124.795 3.00 -PU1 C1 N4 C7 124.908 2.72 -PU1 N4 C7 C8 112.729 1.50 -PU1 N4 C7 H7C1 108.458 1.53 -PU1 N4 C7 H7C2 108.458 1.53 -PU1 C8 C7 H7C1 109.079 1.50 -PU1 C8 C7 H7C2 109.079 1.50 -PU1 H7C1 C7 H7C2 107.797 1.50 -PU1 C7 C8 C9 112.929 1.50 -PU1 C7 C8 H8C1 108.983 1.50 -PU1 C7 C8 H8C2 108.983 1.50 -PU1 C9 C8 H8C1 108.914 1.50 -PU1 C9 C8 H8C2 108.914 1.50 -PU1 H8C1 C8 H8C2 107.897 1.50 -PU1 C8 C9 C10 112.608 2.15 -PU1 C8 C9 H9C1 109.163 1.50 -PU1 C8 C9 H9C2 109.163 1.50 -PU1 C10 C9 H9C1 108.843 1.50 -PU1 C10 C9 H9C2 108.843 1.50 -PU1 H9C1 C9 H9C2 107.879 1.85 -PU1 C9 C10 C11 177.570 1.50 -PU1 C10 C11 H11 179.884 1.50 +PU1 CL C13 C15 118.004 1.50 +PU1 CL C13 C12 120.321 1.50 +PU1 C15 C13 C12 121.675 1.74 +PU1 C13 C15 O3 119.972 1.50 +PU1 C13 C15 C17 119.162 1.50 +PU1 O3 C15 C17 120.866 3.00 +PU1 C15 O3 C20 114.376 1.77 +PU1 O3 C20 H201 109.437 1.50 +PU1 O3 C20 H202 109.437 1.50 +PU1 O3 C20 H203 109.437 1.50 +PU1 H201 C20 H202 109.501 1.55 +PU1 H201 C20 H203 109.501 1.55 +PU1 H202 C20 H203 109.501 1.55 +PU1 C15 C17 O2 118.099 3.00 +PU1 C15 C17 C16 119.906 1.50 +PU1 O2 C17 C16 121.995 1.50 +PU1 C17 O2 C19 114.326 2.47 +PU1 O2 C19 H191 109.437 1.50 +PU1 O2 C19 H192 109.437 1.50 +PU1 O2 C19 H193 109.437 1.50 +PU1 H191 C19 H192 109.501 1.55 +PU1 H191 C19 H193 109.501 1.55 +PU1 H192 C19 H193 109.501 1.55 +PU1 C17 C16 O1 115.042 1.50 +PU1 C17 C16 C14 120.336 1.50 +PU1 O1 C16 C14 124.622 1.50 +PU1 C16 O1 C18 117.201 1.50 +PU1 O1 C18 H181 109.437 1.50 +PU1 O1 C18 H182 109.437 1.50 +PU1 O1 C18 H183 109.437 1.50 +PU1 H181 C18 H182 109.501 1.55 +PU1 H181 C18 H183 109.501 1.55 +PU1 H182 C18 H183 109.501 1.55 +PU1 C16 C14 C12 121.087 1.50 +PU1 C16 C14 H14 119.659 1.50 +PU1 C12 C14 H14 119.254 1.50 +PU1 C13 C12 C14 117.834 1.50 +PU1 C13 C12 C6 121.538 1.82 +PU1 C14 C12 C6 120.628 1.50 +PU1 C12 C6 C5 113.342 1.82 +PU1 C12 C6 H6C1 108.742 1.50 +PU1 C12 C6 H6C2 108.742 1.50 +PU1 C5 C6 H6C1 108.901 1.50 +PU1 C5 C6 H6C2 108.901 1.50 +PU1 H6C1 C6 H6C2 107.741 1.50 +PU1 C6 C5 N3 124.788 1.50 +PU1 C6 C5 N4 124.145 2.62 +PU1 N3 C5 N4 111.068 1.50 +PU1 C5 N3 C2 105.378 1.50 +PU1 N3 C2 C3 132.435 1.50 +PU1 N3 C2 C1 110.419 1.50 +PU1 C3 C2 C1 117.146 1.50 +PU1 C2 C3 N5 123.236 1.50 +PU1 C2 C3 N2 118.522 1.50 +PU1 N5 C3 N2 118.242 1.50 +PU1 C3 N5 H5N1 119.818 3.00 +PU1 C3 N5 H5N2 119.818 3.00 +PU1 H5N1 N5 H5N2 120.363 3.00 +PU1 C2 C1 N1 125.351 1.50 +PU1 C2 C1 N4 105.778 1.50 +PU1 N1 C1 N4 128.871 1.50 +PU1 C1 N1 C4 115.703 1.50 +PU1 N1 C4 N2 124.482 3.00 +PU1 N1 C4 F 117.694 1.50 +PU1 N2 C4 F 117.824 1.50 +PU1 C3 N2 C4 118.795 2.41 +PU1 C5 N4 C1 107.357 2.57 +PU1 C5 N4 C7 127.043 1.50 +PU1 C1 N4 C7 125.600 2.15 +PU1 N4 C7 C8 112.811 1.74 +PU1 N4 C7 H7C1 108.839 1.50 +PU1 N4 C7 H7C2 108.839 1.50 +PU1 C8 C7 H7C1 109.163 1.50 +PU1 C8 C7 H7C2 109.163 1.50 +PU1 H7C1 C7 H7C2 107.828 1.50 +PU1 C7 C8 C9 112.709 2.67 +PU1 C7 C8 H8C1 109.117 2.01 +PU1 C7 C8 H8C2 109.117 2.01 +PU1 C9 C8 H8C1 109.052 1.50 +PU1 C9 C8 H8C2 109.052 1.50 +PU1 H8C1 C8 H8C2 107.913 1.50 +PU1 C8 C9 C10 112.471 3.00 +PU1 C8 C9 H9C1 109.168 2.68 +PU1 C8 C9 H9C2 109.168 2.68 +PU1 C10 C9 H9C1 108.996 1.50 +PU1 C10 C9 H9C2 108.996 1.50 +PU1 H9C1 C9 H9C2 107.484 3.00 +PU1 C9 C10 C11 180.000 3.00 +PU1 C10 C11 H11 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -241,89 +299,119 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PU1 const_19 C6 C12 C14 C16 180.000 10.0 2 -PU1 sp2_sp3_2 C13 C12 C6 C5 -90.000 10.0 6 -PU1 sp2_sp3_8 N3 C5 C6 C12 -90.000 10.0 6 -PU1 const_34 C6 C5 N3 C2 180.000 10.0 2 -PU1 const_52 C6 C5 N4 C7 0.000 10.0 2 -PU1 const_36 C3 C2 N3 C5 180.000 10.0 2 -PU1 const_24 N3 C2 C3 N5 0.000 10.0 2 -PU1 const_38 N1 C1 C2 N3 180.000 10.0 2 -PU1 sp2_sp2_7 C2 C3 N5 H5N1 180.000 5.0 2 -PU1 const_26 N5 C3 N2 C4 180.000 10.0 2 -PU1 const_31 C2 C1 N1 C4 0.000 10.0 2 -PU1 const_42 C2 C1 N4 C7 180.000 10.0 2 -PU1 const_48 C6 C12 C13 CL 0.000 10.0 2 -PU1 const_sp2_sp2_4 CL C13 C15 O3 0.000 5.0 2 -PU1 const_30 F C4 N1 C1 180.000 10.0 2 -PU1 const_28 F C4 N2 C3 180.000 10.0 2 -PU1 sp2_sp3_14 C5 N4 C7 C8 -90.000 10.0 6 -PU1 sp3_sp3_13 N4 C7 C8 C9 180.000 10.0 3 -PU1 sp3_sp3_22 C7 C8 C9 C10 180.000 10.0 3 -PU1 sp3_sp3_31 C11 C10 C9 C8 180.000 10.0 3 -PU1 other_tor_1 C9 C10 C11 H11 180.000 10.0 1 -PU1 sp2_sp2_1 C13 C15 O3 C20 180.000 5.0 2 -PU1 const_sp2_sp2_8 O3 C15 C17 O2 0.000 5.0 2 -PU1 sp3_sp3_2 H201 C20 O3 C15 -60.000 10.0 3 -PU1 sp2_sp2_3 C15 C17 O2 C19 180.000 5.0 2 -PU1 const_12 O1 C16 C17 O2 0.000 10.0 2 -PU1 sp3_sp3_6 H191 C19 O2 C17 -60.000 10.0 3 -PU1 const_14 C12 C14 C16 O1 180.000 10.0 2 -PU1 sp2_sp2_5 C17 C16 O1 C18 180.000 5.0 2 -PU1 sp3_sp3_10 H181 C18 O1 C16 -60.000 10.0 3 +PU1 const_0 C6 C12 C14 C16 180.000 0.0 1 +PU1 sp2_sp3_1 C13 C12 C6 C5 -90.000 20.0 6 +PU1 sp2_sp3_2 N3 C5 C6 C12 -90.000 20.0 6 +PU1 const_1 C6 C5 N3 C2 180.000 0.0 1 +PU1 const_2 C6 C5 N4 C7 0.000 0.0 1 +PU1 const_3 C3 C2 N3 C5 180.000 0.0 1 +PU1 const_4 N3 C2 C3 N5 0.000 0.0 1 +PU1 const_5 N1 C1 C2 N3 180.000 0.0 1 +PU1 sp2_sp2_1 C2 C3 N5 H5N1 180.000 5.0 2 +PU1 const_6 N5 C3 N2 C4 180.000 0.0 1 +PU1 const_7 C2 C1 N1 C4 0.000 0.0 1 +PU1 const_8 C2 C1 N4 C7 180.000 0.0 1 +PU1 const_9 C6 C12 C13 CL 0.000 0.0 1 +PU1 const_10 CL C13 C15 O3 0.000 0.0 1 +PU1 const_11 F C4 N1 C1 180.000 0.0 1 +PU1 const_12 F C4 N2 C3 180.000 0.0 1 +PU1 sp2_sp3_3 C5 N4 C7 C8 -90.000 20.0 6 +PU1 sp3_sp3_1 N4 C7 C8 C9 180.000 10.0 3 +PU1 sp3_sp3_2 C7 C8 C9 C10 180.000 10.0 3 +PU1 sp2_sp2_2 C13 C15 O3 C20 180.000 5.0 2 +PU1 const_13 O3 C15 C17 O2 0.000 0.0 1 +PU1 sp2_sp3_4 H201 C20 O3 C15 -60.000 20.0 3 +PU1 sp2_sp2_3 C15 C17 O2 C19 180.000 5.0 2 +PU1 const_14 O1 C16 C17 O2 0.000 0.0 1 +PU1 sp2_sp3_5 H191 C19 O2 C17 -60.000 20.0 3 +PU1 const_15 C12 C14 C16 O1 180.000 0.0 1 +PU1 sp2_sp2_4 C17 C16 O1 C18 180.000 5.0 2 +PU1 sp2_sp3_6 H181 C18 O1 C16 -60.000 20.0 3 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PU1 plan-1 C1 0.020 -PU1 plan-1 C2 0.020 -PU1 plan-1 C3 0.020 -PU1 plan-1 C4 0.020 -PU1 plan-1 C5 0.020 -PU1 plan-1 C6 0.020 -PU1 plan-1 C7 0.020 -PU1 plan-1 F 0.020 -PU1 plan-1 N1 0.020 -PU1 plan-1 N2 0.020 -PU1 plan-1 N3 0.020 -PU1 plan-1 N4 0.020 -PU1 plan-1 N5 0.020 -PU1 plan-2 C12 0.020 -PU1 plan-2 C13 0.020 -PU1 plan-2 C14 0.020 -PU1 plan-2 C15 0.020 -PU1 plan-2 C16 0.020 -PU1 plan-2 C17 0.020 -PU1 plan-2 C6 0.020 -PU1 plan-2 CL 0.020 -PU1 plan-2 H14 0.020 -PU1 plan-2 O1 0.020 -PU1 plan-2 O2 0.020 -PU1 plan-2 O3 0.020 -PU1 plan-3 C3 0.020 -PU1 plan-3 H5N1 0.020 -PU1 plan-3 H5N2 0.020 -PU1 plan-3 N5 0.020 +PU1 plan-1 C12 0.020 +PU1 plan-1 C13 0.020 +PU1 plan-1 C14 0.020 +PU1 plan-1 C15 0.020 +PU1 plan-1 C16 0.020 +PU1 plan-1 C17 0.020 +PU1 plan-1 C6 0.020 +PU1 plan-1 CL 0.020 +PU1 plan-1 H14 0.020 +PU1 plan-1 O1 0.020 +PU1 plan-1 O2 0.020 +PU1 plan-1 O3 0.020 +PU1 plan-2 C1 0.020 +PU1 plan-2 C2 0.020 +PU1 plan-2 C3 0.020 +PU1 plan-2 C5 0.020 +PU1 plan-2 C6 0.020 +PU1 plan-2 C7 0.020 +PU1 plan-2 N1 0.020 +PU1 plan-2 N3 0.020 +PU1 plan-2 N4 0.020 +PU1 plan-3 C1 0.020 +PU1 plan-3 C2 0.020 +PU1 plan-3 C3 0.020 +PU1 plan-3 C4 0.020 +PU1 plan-3 F 0.020 +PU1 plan-3 N1 0.020 +PU1 plan-3 N2 0.020 +PU1 plan-3 N3 0.020 +PU1 plan-3 N4 0.020 +PU1 plan-3 N5 0.020 +PU1 plan-4 C3 0.020 +PU1 plan-4 H5N1 0.020 +PU1 plan-4 H5N2 0.020 +PU1 plan-4 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PU1 ring-1 C13 YES +PU1 ring-1 C15 YES +PU1 ring-1 C17 YES +PU1 ring-1 C16 YES +PU1 ring-1 C14 YES +PU1 ring-1 C12 YES +PU1 ring-2 C5 YES +PU1 ring-2 N3 YES +PU1 ring-2 C2 YES +PU1 ring-2 C1 YES +PU1 ring-2 N4 YES +PU1 ring-3 C2 YES +PU1 ring-3 C3 YES +PU1 ring-3 C1 YES +PU1 ring-3 N1 YES +PU1 ring-3 C4 YES +PU1 ring-3 N2 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -PU1 SMILES ACDLabs 10.04 Clc1c(OC)c(OC)c(OC)cc1Cc3nc2c(nc(F)nc2n3CCCC#C)N -PU1 SMILES_CANONICAL CACTVS 3.341 COc1cc(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c(Cl)c(OC)c1OC -PU1 SMILES CACTVS 3.341 COc1cc(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c(Cl)c(OC)c1OC -PU1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1cc(c(c(c1OC)OC)Cl)Cc2nc3c(nc(nc3n2CCCC#C)F)N -PU1 SMILES "OpenEye OEToolkits" 1.5.0 COc1cc(c(c(c1OC)OC)Cl)Cc2nc3c(nc(nc3n2CCCC#C)F)N -PU1 InChI InChI 1.03 InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26) -PU1 InChIKey InChI 1.03 KCIOVTSUEXGUFJ-UHFFFAOYSA-N +PU1 SMILES ACDLabs 10.04 "Clc1c(OC)c(OC)c(OC)cc1Cc3nc2c(nc(F)nc2n3CCCC#C)N" +PU1 SMILES_CANONICAL CACTVS 3.341 "COc1cc(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c(Cl)c(OC)c1OC" +PU1 SMILES CACTVS 3.341 "COc1cc(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c(Cl)c(OC)c1OC" +PU1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cc(c(c(c1OC)OC)Cl)Cc2nc3c(nc(nc3n2CCCC#C)F)N" +PU1 SMILES "OpenEye OEToolkits" 1.5.0 "COc1cc(c(c(c1OC)OC)Cl)Cc2nc3c(nc(nc3n2CCCC#C)F)N" +PU1 InChI InChI 1.03 "InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26)" +PU1 InChIKey InChI 1.03 KCIOVTSUEXGUFJ-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -PU1 acedrg 243 "dictionary generator" -PU1 acedrg_database 11 "data source" -PU1 rdkit 2017.03.2 "Chemoinformatics tool" -PU1 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PU1 acedrg 326 "dictionary generator" +PU1 acedrg_database 12 "data source" +PU1 rdkit 2023.03.3 "Chemoinformatics tool" +PU1 servalcat 0.4.120 'optimization tool' diff --git a/p/PU9.cif b/p/PU9.cif index 59358d5dd..573da8e3d 100644 --- a/p/PU9.cif +++ b/p/PU9.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,133 +7,191 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PU9 PU9 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE NON-POLYMER 51 29 . -# +PU9 PU9 "8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE" NON-POLYMER 51 29 . + data_comp_PU9 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PU9 CL CL CL 0 2.143 14.346 23.848 -PU9 C13 C CR6 0 3.706 13.631 23.614 -PU9 C15 C CR6 0 4.819 14.433 23.873 -PU9 O3 O O2 0 4.695 15.733 24.293 -PU9 C20 C CH3 0 4.544 15.930 25.699 -PU9 C17 C CR6 0 6.104 13.907 23.696 -PU9 O2 O O2 0 7.186 14.722 23.956 -PU9 C19 C CH3 0 7.816 14.511 25.218 -PU9 C16 C CR6 0 6.252 12.582 23.264 -PU9 O1 O O2 0 7.545 12.152 23.112 -PU9 C18 C CH3 0 7.932 10.948 23.769 -PU9 C14 C CR16 0 5.129 11.804 23.007 -PU9 C12 C CR6 0 3.832 12.305 23.192 -PU9 C6 C CH2 0 2.623 11.434 22.899 -PU9 C5 C CR5 0 1.808 11.062 24.100 -PU9 N3 N NRD5 0 0.599 11.527 24.340 -PU9 C2 C CR56 0 0.200 10.931 25.531 -PU9 C3 C CR6 0 -0.976 11.028 26.307 -PU9 N5 N NH2 0 -2.012 11.798 25.985 -PU9 C1 C CR56 0 1.190 10.085 26.001 -PU9 N1 N NRD6 0 1.158 9.339 27.119 -PU9 C4 C CR16 0 0.004 9.511 27.767 -PU9 N2 N NRD6 0 -1.043 10.288 27.444 -PU9 N4 N NT 0 2.223 10.156 25.087 -PU9 C7 C CH2 0 3.477 9.407 25.207 -PU9 C8 C CH2 0 3.313 7.921 24.946 -PU9 C9 C CH2 0 3.085 7.593 23.473 -PU9 C10 C CSP 0 4.340 7.611 22.678 -PU9 C11 C CSP 0 5.327 7.657 22.032 -PU9 H201 H H 0 5.414 16.087 26.098 -PU9 H202 H H 0 4.138 15.145 26.104 -PU9 H203 H H 0 3.975 16.702 25.854 -PU9 H191 H H 0 8.277 13.657 25.210 -PU9 H192 H H 0 7.149 14.512 25.923 -PU9 H193 H H 0 8.458 15.222 25.379 -PU9 H181 H H 0 7.486 10.193 23.350 -PU9 H182 H H 0 7.683 10.992 24.707 -PU9 H183 H H 0 8.894 10.836 23.695 -PU9 H14 H H 0 5.240 10.911 22.721 -PU9 H6C1 H H 0 2.926 10.615 22.465 -PU9 H6C2 H H 0 2.049 11.903 22.266 -PU9 H5N1 H H 0 -2.827 11.485 26.061 -PU9 H5N2 H H 0 -1.873 12.615 25.699 -PU9 H4 H H 0 -0.090 9.016 28.566 -PU9 H7C1 H H 0 3.829 9.535 26.110 -PU9 H7C2 H H 0 4.126 9.770 24.580 -PU9 H8C1 H H 0 2.554 7.586 25.467 -PU9 H8C2 H H 0 4.118 7.454 25.254 -PU9 H9C1 H H 0 2.457 8.245 23.089 -PU9 H9C2 H H 0 2.677 6.702 23.400 -PU9 H11 H H 0 6.113 7.739 21.501 +PU9 CL CL CL CL 0 2.034 14.295 24.063 +PU9 C13 C13 C CR6 0 3.683 13.620 23.978 +PU9 C15 C15 C CR6 0 4.713 14.471 24.363 +PU9 O3 O3 O O 0 4.260 15.724 24.733 +PU9 C20 C20 C CH3 0 5.078 16.754 25.299 +PU9 C17 C17 C CR6 0 6.024 13.979 24.306 +PU9 O2 O2 O O 0 7.012 14.875 24.686 +PU9 C19 C19 C CH3 0 8.436 14.751 24.791 +PU9 C16 C16 C CR6 0 6.264 12.657 23.883 +PU9 O1 O1 O O 0 7.589 12.281 23.871 +PU9 C18 C18 C CH3 0 8.025 10.975 23.469 +PU9 C14 C14 C CR16 0 5.192 11.851 23.515 +PU9 C12 C12 C CR6 0 3.881 12.307 23.571 +PU9 C6 C6 C CH2 0 2.734 11.399 23.158 +PU9 C5 C5 C CR5 0 1.853 10.934 24.274 +PU9 N3 N3 N N20 0 0.625 11.396 24.440 +PU9 C2 C2 C CR56 0 0.112 10.743 25.548 +PU9 C3 C3 C CR6 0 -1.126 10.812 26.216 +PU9 N5 N5 N NH2 0 -2.125 11.613 25.844 +PU9 C1 C1 C CR56 0 1.051 9.865 26.049 +PU9 N1 N1 N N20 0 0.914 9.061 27.112 +PU9 C4 C4 C CR16 0 -0.287 9.208 27.662 +PU9 N2 N2 N N20 0 -1.294 10.010 27.295 +PU9 N4 N4 N NH0 0 2.149 9.992 25.226 +PU9 C7 C7 C CH2 0 3.383 9.222 25.414 +PU9 C8 C8 C CH2 0 3.295 7.779 24.907 +PU9 C9 C9 C CH2 0 3.138 7.609 23.396 +PU9 C10 C10 C CSP 0 4.370 7.867 22.646 +PU9 C11 C11 C CSP 0 5.359 8.075 22.041 +PU9 H201 H201 H H 0 5.540 16.413 26.082 +PU9 H202 H202 H H 0 4.514 17.500 25.561 +PU9 H203 H203 H H 0 5.723 17.059 24.641 +PU9 H191 H191 H H 0 8.658 14.043 25.417 +PU9 H192 H192 H H 0 8.806 15.589 25.113 +PU9 H193 H193 H H 0 8.812 14.549 23.919 +PU9 H181 H181 H H 0 7.627 10.305 24.049 +PU9 H182 H182 H H 0 8.993 10.925 23.537 +PU9 H183 H183 H H 0 7.759 10.810 22.550 +PU9 H14 H14 H H 0 5.343 10.962 23.237 +PU9 H6C1 H6C1 H H 0 3.097 10.616 22.701 +PU9 H6C2 H6C2 H H 0 2.183 11.879 22.509 +PU9 H5N1 H5N1 H H 0 -2.882 11.619 26.296 +PU9 H5N2 H5N2 H H 0 -2.030 12.139 25.144 +PU9 H4 H4 H H 0 -0.455 8.669 28.421 +PU9 H7C1 H7C1 H H 0 3.591 9.204 26.370 +PU9 H7C2 H7C2 H H 0 4.124 9.672 24.965 +PU9 H8C1 H8C1 H H 0 2.536 7.348 25.348 +PU9 H8C2 H8C2 H H 0 4.104 7.308 25.190 +PU9 H9C1 H9C1 H H 0 2.433 8.204 23.066 +PU9 H9C2 H9C2 H H 0 2.843 6.693 23.215 +PU9 H11 H11 H H 0 6.158 8.244 21.550 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PU9 CL Cl(C[6a]C[6a]2) +PU9 C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(Cl){1|C<3>,1|H<1>,1|O<2>} +PU9 C15 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|O<2>} +PU9 O3 O(C[6a]C[6a]2)(CH3) +PU9 C20 C(OC[6a])(H)3 +PU9 C17 C[6a](C[6a]C[6a]O)2(OC){1|Cl<1>,1|C<3>,1|H<1>} +PU9 O2 O(C[6a]C[6a]2)(CH3) +PU9 C19 C(OC[6a])(H)3 +PU9 C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|O<2>} +PU9 O1 O(C[6a]C[6a]2)(CH3) +PU9 C18 C(OC[6a])(H)3 +PU9 C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|Cl<1>,1|C<3>,1|O<2>} +PU9 C12 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5a]HH){1|C<3>,2|O<2>} +PU9 C6 C(C[5a]N[5a]2)(C[6a]C[6a]2)(H)2 +PU9 C5 C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CC[6a]HH){1|C<3>,1|N<2>} +PU9 N3 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<4>,1|N<3>,2|N<2>} +PU9 C2 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,2|C<4>} +PU9 C3 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +PU9 N5 N(C[6a]C[5a,6a]N[6a])(H)2 +PU9 C1 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<4>,1|H<1>,1|N<2>,1|N<3>} +PU9 N1 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +PU9 C4 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +PU9 N2 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +PU9 N4 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(CCHH){2|C<3>} +PU9 C7 C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2 +PU9 C8 C(CN[5a]HH)(CCHH)(H)2 +PU9 C9 C(CCHH)(CC)(H)2 +PU9 C10 C(CCHH)(CH) +PU9 C11 C(CC)(H) +PU9 H201 H(CHHO) +PU9 H202 H(CHHO) +PU9 H203 H(CHHO) +PU9 H191 H(CHHO) +PU9 H192 H(CHHO) +PU9 H193 H(CHHO) +PU9 H181 H(CHHO) +PU9 H182 H(CHHO) +PU9 H183 H(CHHO) +PU9 H14 H(C[6a]C[6a]2) +PU9 H6C1 H(CC[5a]C[6a]H) +PU9 H6C2 H(CC[5a]C[6a]H) +PU9 H5N1 H(NC[6a]H) +PU9 H5N2 H(NC[6a]H) +PU9 H4 H(C[6a]N[6a]2) +PU9 H7C1 H(CN[5a]CH) +PU9 H7C2 H(CN[5a]CH) +PU9 H8C1 H(CCCH) +PU9 H8C2 H(CCCH) +PU9 H9C1 H(CCCH) +PU9 H9C2 H(CCCH) +PU9 H11 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PU9 CL C13 SINGLE n 1.733 0.0100 1.733 0.0100 -PU9 C13 C15 DOUBLE y 1.390 0.0100 1.390 0.0100 -PU9 C13 C12 SINGLE y 1.390 0.0100 1.390 0.0100 -PU9 C15 O3 SINGLE n 1.370 0.0100 1.370 0.0100 -PU9 C15 C17 SINGLE y 1.395 0.0100 1.395 0.0100 -PU9 O3 C20 SINGLE n 1.424 0.0117 1.424 0.0117 -PU9 C17 O2 SINGLE n 1.377 0.0100 1.377 0.0100 -PU9 C17 C16 DOUBLE y 1.397 0.0100 1.397 0.0100 -PU9 O2 C19 SINGLE n 1.424 0.0117 1.424 0.0117 -PU9 C16 O1 SINGLE n 1.368 0.0100 1.368 0.0100 -PU9 C16 C14 SINGLE y 1.386 0.0100 1.386 0.0100 -PU9 O1 C18 SINGLE n 1.424 0.0117 1.424 0.0117 -PU9 C14 C12 DOUBLE y 1.397 0.0102 1.397 0.0102 -PU9 C12 C6 SINGLE n 1.514 0.0100 1.514 0.0100 -PU9 C6 C5 SINGLE n 1.495 0.0100 1.495 0.0100 -PU9 C5 N3 DOUBLE y 1.314 0.0100 1.314 0.0100 -PU9 C5 N4 SINGLE y 1.389 0.0200 1.389 0.0200 -PU9 N3 C2 SINGLE y 1.390 0.0100 1.390 0.0100 -PU9 C2 C3 DOUBLE y 1.409 0.0100 1.409 0.0100 -PU9 C2 C1 SINGLE y 1.383 0.0100 1.383 0.0100 -PU9 C3 N5 SINGLE n 1.330 0.0100 1.330 0.0100 -PU9 C3 N2 SINGLE y 1.354 0.0100 1.354 0.0100 -PU9 C1 N1 DOUBLE y 1.341 0.0100 1.341 0.0100 -PU9 C1 N4 SINGLE y 1.384 0.0181 1.384 0.0181 -PU9 N1 C4 SINGLE y 1.330 0.0100 1.330 0.0100 -PU9 C4 N2 DOUBLE y 1.339 0.0100 1.339 0.0100 -PU9 N4 C7 SINGLE n 1.464 0.0101 1.464 0.0101 -PU9 C7 C8 SINGLE n 1.516 0.0135 1.516 0.0135 -PU9 C8 C9 SINGLE n 1.526 0.0105 1.526 0.0105 -PU9 C9 C10 SINGLE n 1.485 0.0200 1.485 0.0200 -PU9 C10 C11 TRIPLE n 1.180 0.0167 1.180 0.0167 -PU9 C20 H201 SINGLE n 1.089 0.0100 0.971 0.0157 -PU9 C20 H202 SINGLE n 1.089 0.0100 0.971 0.0157 -PU9 C20 H203 SINGLE n 1.089 0.0100 0.971 0.0157 -PU9 C19 H191 SINGLE n 1.089 0.0100 0.971 0.0157 -PU9 C19 H192 SINGLE n 1.089 0.0100 0.971 0.0157 -PU9 C19 H193 SINGLE n 1.089 0.0100 0.971 0.0157 -PU9 C18 H181 SINGLE n 1.089 0.0100 0.971 0.0157 -PU9 C18 H182 SINGLE n 1.089 0.0100 0.971 0.0157 -PU9 C18 H183 SINGLE n 1.089 0.0100 0.971 0.0157 -PU9 C14 H14 SINGLE n 1.082 0.0130 0.945 0.0164 -PU9 C6 H6C1 SINGLE n 1.089 0.0100 0.975 0.0100 -PU9 C6 H6C2 SINGLE n 1.089 0.0100 0.975 0.0100 -PU9 N5 H5N1 SINGLE n 1.016 0.0100 0.877 0.0200 -PU9 N5 H5N2 SINGLE n 1.016 0.0100 0.877 0.0200 -PU9 C4 H4 SINGLE n 1.082 0.0130 0.945 0.0200 -PU9 C7 H7C1 SINGLE n 1.089 0.0100 0.978 0.0180 -PU9 C7 H7C2 SINGLE n 1.089 0.0100 0.978 0.0180 -PU9 C8 H8C1 SINGLE n 1.089 0.0100 0.980 0.0146 -PU9 C8 H8C2 SINGLE n 1.089 0.0100 0.980 0.0146 -PU9 C9 H9C1 SINGLE n 1.089 0.0100 0.983 0.0183 -PU9 C9 H9C2 SINGLE n 1.089 0.0100 0.983 0.0183 -PU9 C11 H11 SINGLE n 1.048 0.0100 0.950 0.0200 +PU9 CL C13 SINGLE n 1.781 0.0200 1.781 0.0200 +PU9 C13 C15 DOUBLE y 1.388 0.0123 1.388 0.0123 +PU9 C13 C12 SINGLE y 1.390 0.0130 1.390 0.0130 +PU9 C15 O3 SINGLE n 1.370 0.0100 1.370 0.0100 +PU9 C15 C17 SINGLE y 1.385 0.0100 1.385 0.0100 +PU9 O3 C20 SINGLE n 1.424 0.0142 1.424 0.0142 +PU9 C17 O2 SINGLE n 1.377 0.0100 1.377 0.0100 +PU9 C17 C16 DOUBLE y 1.396 0.0100 1.396 0.0100 +PU9 O2 C19 SINGLE n 1.424 0.0142 1.424 0.0142 +PU9 C16 O1 SINGLE n 1.368 0.0100 1.368 0.0100 +PU9 C16 C14 SINGLE y 1.386 0.0100 1.386 0.0100 +PU9 O1 C18 SINGLE n 1.424 0.0142 1.424 0.0142 +PU9 C14 C12 DOUBLE y 1.392 0.0100 1.392 0.0100 +PU9 C12 C6 SINGLE n 1.515 0.0100 1.515 0.0100 +PU9 C6 C5 SINGLE n 1.491 0.0100 1.491 0.0100 +PU9 C5 N3 DOUBLE y 1.319 0.0100 1.319 0.0100 +PU9 C5 N4 SINGLE y 1.362 0.0105 1.362 0.0105 +PU9 N3 C2 SINGLE y 1.390 0.0152 1.390 0.0152 +PU9 C2 C3 DOUBLE y 1.408 0.0100 1.408 0.0100 +PU9 C2 C1 SINGLE y 1.384 0.0100 1.384 0.0100 +PU9 C3 N5 SINGLE n 1.332 0.0107 1.332 0.0107 +PU9 C3 N2 SINGLE y 1.355 0.0106 1.355 0.0106 +PU9 C1 N1 DOUBLE y 1.340 0.0100 1.340 0.0100 +PU9 C1 N4 SINGLE y 1.376 0.0128 1.376 0.0128 +PU9 N1 C4 SINGLE y 1.329 0.0100 1.329 0.0100 +PU9 C4 N2 DOUBLE y 1.338 0.0100 1.338 0.0100 +PU9 N4 C7 SINGLE n 1.462 0.0100 1.462 0.0100 +PU9 C7 C8 SINGLE n 1.518 0.0194 1.518 0.0194 +PU9 C8 C9 SINGLE n 1.526 0.0100 1.526 0.0100 +PU9 C9 C10 SINGLE n 1.465 0.0110 1.465 0.0110 +PU9 C10 C11 TRIPLE n 1.178 0.0132 1.178 0.0132 +PU9 C20 H201 SINGLE n 1.092 0.0100 0.971 0.0159 +PU9 C20 H202 SINGLE n 1.092 0.0100 0.971 0.0159 +PU9 C20 H203 SINGLE n 1.092 0.0100 0.971 0.0159 +PU9 C19 H191 SINGLE n 1.092 0.0100 0.971 0.0159 +PU9 C19 H192 SINGLE n 1.092 0.0100 0.971 0.0159 +PU9 C19 H193 SINGLE n 1.092 0.0100 0.971 0.0159 +PU9 C18 H181 SINGLE n 1.092 0.0100 0.971 0.0159 +PU9 C18 H182 SINGLE n 1.092 0.0100 0.971 0.0159 +PU9 C18 H183 SINGLE n 1.092 0.0100 0.971 0.0159 +PU9 C14 H14 SINGLE n 1.085 0.0150 0.945 0.0144 +PU9 C6 H6C1 SINGLE n 1.092 0.0100 0.977 0.0100 +PU9 C6 H6C2 SINGLE n 1.092 0.0100 0.977 0.0100 +PU9 N5 H5N1 SINGLE n 1.013 0.0120 0.880 0.0200 +PU9 N5 H5N2 SINGLE n 1.013 0.0120 0.880 0.0200 +PU9 C4 H4 SINGLE n 1.085 0.0150 0.946 0.0200 +PU9 C7 H7C1 SINGLE n 1.092 0.0100 0.979 0.0105 +PU9 C7 H7C2 SINGLE n 1.092 0.0100 0.979 0.0105 +PU9 C8 H8C1 SINGLE n 1.092 0.0100 0.978 0.0135 +PU9 C8 H8C2 SINGLE n 1.092 0.0100 0.978 0.0135 +PU9 C9 H9C1 SINGLE n 1.092 0.0100 0.979 0.0200 +PU9 C9 H9C2 SINGLE n 1.092 0.0100 0.979 0.0200 +PU9 C11 H11 SINGLE n 1.044 0.0220 0.953 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -142,95 +199,96 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PU9 CL C13 C15 117.965 1.50 -PU9 CL C13 C12 120.023 1.50 -PU9 C15 C13 C12 122.011 1.50 -PU9 C13 C15 O3 122.222 1.50 -PU9 C13 C15 C17 119.518 1.50 -PU9 O3 C15 C17 118.261 2.33 -PU9 C15 O3 C20 115.139 1.50 -PU9 O3 C20 H201 109.428 1.50 -PU9 O3 C20 H202 109.428 1.50 -PU9 O3 C20 H203 109.428 1.50 -PU9 H201 C20 H202 109.509 1.50 -PU9 H201 C20 H203 109.509 1.50 -PU9 H202 C20 H203 109.509 1.50 -PU9 C15 C17 O2 118.135 2.33 -PU9 C15 C17 C16 119.806 1.50 -PU9 O2 C17 C16 122.059 1.50 -PU9 C17 O2 C19 114.431 1.50 -PU9 O2 C19 H191 109.428 1.50 -PU9 O2 C19 H192 109.428 1.50 -PU9 O2 C19 H193 109.428 1.50 -PU9 H191 C19 H192 109.509 1.50 -PU9 H191 C19 H193 109.509 1.50 -PU9 H192 C19 H193 109.509 1.50 -PU9 C17 C16 O1 115.126 1.50 -PU9 C17 C16 C14 120.193 1.50 -PU9 O1 C16 C14 124.681 1.50 -PU9 C16 O1 C18 117.276 1.50 -PU9 O1 C18 H181 109.428 1.50 -PU9 O1 C18 H182 109.428 1.50 -PU9 O1 C18 H183 109.428 1.50 -PU9 H181 C18 H182 109.509 1.50 -PU9 H181 C18 H183 109.509 1.50 -PU9 H182 C18 H183 109.509 1.50 -PU9 C16 C14 C12 120.859 1.50 -PU9 C16 C14 H14 119.781 1.50 -PU9 C12 C14 H14 119.360 1.50 -PU9 C13 C12 C14 117.614 1.50 -PU9 C13 C12 C6 121.034 1.50 -PU9 C14 C12 C6 121.352 1.50 -PU9 C12 C6 C5 113.215 1.50 -PU9 C12 C6 H6C1 108.789 1.50 -PU9 C12 C6 H6C2 108.789 1.50 -PU9 C5 C6 H6C1 108.929 1.50 -PU9 C5 C6 H6C2 108.929 1.50 -PU9 H6C1 C6 H6C2 107.751 1.50 -PU9 C6 C5 N3 124.788 1.50 -PU9 C6 C5 N4 122.617 1.62 -PU9 N3 C5 N4 112.594 1.94 -PU9 C5 N3 C2 105.084 1.50 -PU9 N3 C2 C3 132.357 1.50 -PU9 N3 C2 C1 110.675 1.50 -PU9 C3 C2 C1 116.969 1.50 -PU9 C2 C3 N5 123.765 1.50 -PU9 C2 C3 N2 117.462 1.50 -PU9 N5 C3 N2 118.773 1.50 -PU9 C3 N5 H5N1 119.723 1.50 -PU9 C3 N5 H5N2 119.723 1.50 -PU9 H5N1 N5 H5N2 120.554 1.88 -PU9 C2 C1 N1 127.116 1.50 -PU9 C2 C1 N4 107.346 1.69 -PU9 N1 C1 N4 125.538 1.56 -PU9 C1 N1 C4 110.494 1.50 -PU9 N1 C4 N2 129.385 1.50 -PU9 N1 C4 H4 115.329 1.50 -PU9 N2 C4 H4 115.286 1.50 -PU9 C3 N2 C4 118.575 1.50 -PU9 C5 N4 C1 107.594 1.50 -PU9 C5 N4 C7 124.795 3.00 -PU9 C1 N4 C7 124.908 2.72 -PU9 N4 C7 C8 112.729 1.50 -PU9 N4 C7 H7C1 108.458 1.53 -PU9 N4 C7 H7C2 108.458 1.53 -PU9 C8 C7 H7C1 109.079 1.50 -PU9 C8 C7 H7C2 109.079 1.50 -PU9 H7C1 C7 H7C2 107.797 1.50 -PU9 C7 C8 C9 112.929 1.50 -PU9 C7 C8 H8C1 108.983 1.50 -PU9 C7 C8 H8C2 108.983 1.50 -PU9 C9 C8 H8C1 108.914 1.50 -PU9 C9 C8 H8C2 108.914 1.50 -PU9 H8C1 C8 H8C2 107.897 1.50 -PU9 C8 C9 C10 112.608 2.15 -PU9 C8 C9 H9C1 109.163 1.50 -PU9 C8 C9 H9C2 109.163 1.50 -PU9 C10 C9 H9C1 108.843 1.50 -PU9 C10 C9 H9C2 108.843 1.50 -PU9 H9C1 C9 H9C2 107.879 1.85 -PU9 C9 C10 C11 177.570 1.50 -PU9 C10 C11 H11 179.884 1.50 +PU9 CL C13 C15 118.004 1.50 +PU9 CL C13 C12 120.321 1.50 +PU9 C15 C13 C12 121.675 1.74 +PU9 C13 C15 O3 119.972 1.50 +PU9 C13 C15 C17 119.162 1.50 +PU9 O3 C15 C17 120.866 3.00 +PU9 C15 O3 C20 114.376 1.77 +PU9 O3 C20 H201 109.437 1.50 +PU9 O3 C20 H202 109.437 1.50 +PU9 O3 C20 H203 109.437 1.50 +PU9 H201 C20 H202 109.501 1.55 +PU9 H201 C20 H203 109.501 1.55 +PU9 H202 C20 H203 109.501 1.55 +PU9 C15 C17 O2 118.099 3.00 +PU9 C15 C17 C16 119.906 1.50 +PU9 O2 C17 C16 121.995 1.50 +PU9 C17 O2 C19 114.326 2.47 +PU9 O2 C19 H191 109.437 1.50 +PU9 O2 C19 H192 109.437 1.50 +PU9 O2 C19 H193 109.437 1.50 +PU9 H191 C19 H192 109.501 1.55 +PU9 H191 C19 H193 109.501 1.55 +PU9 H192 C19 H193 109.501 1.55 +PU9 C17 C16 O1 115.042 1.50 +PU9 C17 C16 C14 120.336 1.50 +PU9 O1 C16 C14 124.622 1.50 +PU9 C16 O1 C18 117.201 1.50 +PU9 O1 C18 H181 109.437 1.50 +PU9 O1 C18 H182 109.437 1.50 +PU9 O1 C18 H183 109.437 1.50 +PU9 H181 C18 H182 109.501 1.55 +PU9 H181 C18 H183 109.501 1.55 +PU9 H182 C18 H183 109.501 1.55 +PU9 C16 C14 C12 121.087 1.50 +PU9 C16 C14 H14 119.659 1.50 +PU9 C12 C14 H14 119.254 1.50 +PU9 C13 C12 C14 117.834 1.50 +PU9 C13 C12 C6 121.538 1.82 +PU9 C14 C12 C6 120.628 1.50 +PU9 C12 C6 C5 113.342 1.82 +PU9 C12 C6 H6C1 108.742 1.50 +PU9 C12 C6 H6C2 108.742 1.50 +PU9 C5 C6 H6C1 108.901 1.50 +PU9 C5 C6 H6C2 108.901 1.50 +PU9 H6C1 C6 H6C2 107.741 1.50 +PU9 C6 C5 N3 124.788 1.50 +PU9 C6 C5 N4 124.145 2.62 +PU9 N3 C5 N4 111.068 1.50 +PU9 C5 N3 C2 105.378 1.50 +PU9 N3 C2 C3 132.576 1.50 +PU9 N3 C2 C1 110.419 1.50 +PU9 C3 C2 C1 117.005 1.50 +PU9 C2 C3 N5 123.769 1.50 +PU9 C2 C3 N2 117.383 1.50 +PU9 N5 C3 N2 118.848 1.50 +PU9 C3 N5 H5N1 119.818 3.00 +PU9 C3 N5 H5N2 119.818 3.00 +PU9 H5N1 N5 H5N2 120.363 3.00 +PU9 C2 C1 N1 126.905 1.50 +PU9 C2 C1 N4 105.778 1.50 +PU9 N1 C1 N4 127.316 1.50 +PU9 C1 N1 C4 110.877 1.50 +PU9 N1 C4 N2 129.218 1.50 +PU9 N1 C4 H4 115.423 1.50 +PU9 N2 C4 H4 115.359 1.50 +PU9 C3 N2 C4 118.611 1.50 +PU9 C5 N4 C1 107.357 2.57 +PU9 C5 N4 C7 127.043 1.50 +PU9 C1 N4 C7 125.600 2.15 +PU9 N4 C7 C8 112.811 1.74 +PU9 N4 C7 H7C1 108.839 1.50 +PU9 N4 C7 H7C2 108.839 1.50 +PU9 C8 C7 H7C1 109.163 1.50 +PU9 C8 C7 H7C2 109.163 1.50 +PU9 H7C1 C7 H7C2 107.828 1.50 +PU9 C7 C8 C9 112.709 2.67 +PU9 C7 C8 H8C1 109.117 2.01 +PU9 C7 C8 H8C2 109.117 2.01 +PU9 C9 C8 H8C1 109.052 1.50 +PU9 C9 C8 H8C2 109.052 1.50 +PU9 H8C1 C8 H8C2 107.913 1.50 +PU9 C8 C9 C10 112.471 3.00 +PU9 C8 C9 H9C1 109.168 2.68 +PU9 C8 C9 H9C2 109.168 2.68 +PU9 C10 C9 H9C1 108.996 1.50 +PU9 C10 C9 H9C2 108.996 1.50 +PU9 H9C1 C9 H9C2 107.484 3.00 +PU9 C9 C10 C11 180.000 3.00 +PU9 C10 C11 H11 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -241,89 +299,119 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PU9 const_19 C6 C12 C14 C16 180.000 10.0 2 -PU9 sp2_sp3_2 C13 C12 C6 C5 -90.000 10.0 6 -PU9 sp2_sp3_8 N3 C5 C6 C12 -90.000 10.0 6 -PU9 const_34 C6 C5 N3 C2 180.000 10.0 2 -PU9 const_52 C6 C5 N4 C7 0.000 10.0 2 -PU9 const_36 C3 C2 N3 C5 180.000 10.0 2 -PU9 const_24 N3 C2 C3 N5 0.000 10.0 2 -PU9 const_38 N1 C1 C2 N3 180.000 10.0 2 -PU9 sp2_sp2_7 C2 C3 N5 H5N1 180.000 5.0 2 -PU9 const_26 N5 C3 N2 C4 180.000 10.0 2 -PU9 const_31 C2 C1 N1 C4 0.000 10.0 2 -PU9 const_42 C2 C1 N4 C7 180.000 10.0 2 -PU9 const_48 C6 C12 C13 CL 0.000 10.0 2 -PU9 const_sp2_sp2_4 CL C13 C15 O3 0.000 5.0 2 -PU9 const_29 N2 C4 N1 C1 0.000 10.0 2 -PU9 const_27 N1 C4 N2 C3 0.000 10.0 2 -PU9 sp2_sp3_14 C5 N4 C7 C8 -90.000 10.0 6 -PU9 sp3_sp3_13 N4 C7 C8 C9 180.000 10.0 3 -PU9 sp3_sp3_22 C7 C8 C9 C10 180.000 10.0 3 -PU9 sp3_sp3_31 C11 C10 C9 C8 180.000 10.0 3 -PU9 other_tor_1 C9 C10 C11 H11 180.000 10.0 1 -PU9 sp2_sp2_1 C13 C15 O3 C20 180.000 5.0 2 -PU9 const_sp2_sp2_8 O3 C15 C17 O2 0.000 5.0 2 -PU9 sp3_sp3_2 H201 C20 O3 C15 -60.000 10.0 3 -PU9 sp2_sp2_3 C15 C17 O2 C19 180.000 5.0 2 -PU9 const_12 O1 C16 C17 O2 0.000 10.0 2 -PU9 sp3_sp3_6 H191 C19 O2 C17 -60.000 10.0 3 -PU9 const_14 C12 C14 C16 O1 180.000 10.0 2 -PU9 sp2_sp2_5 C17 C16 O1 C18 180.000 5.0 2 -PU9 sp3_sp3_10 H181 C18 O1 C16 -60.000 10.0 3 +PU9 const_0 C6 C12 C14 C16 180.000 0.0 1 +PU9 sp2_sp3_1 C13 C12 C6 C5 -90.000 20.0 6 +PU9 sp2_sp3_2 N3 C5 C6 C12 -90.000 20.0 6 +PU9 const_1 C6 C5 N3 C2 180.000 0.0 1 +PU9 const_2 C6 C5 N4 C7 0.000 0.0 1 +PU9 const_3 C3 C2 N3 C5 180.000 0.0 1 +PU9 const_4 N3 C2 C3 N5 0.000 0.0 1 +PU9 const_5 N1 C1 C2 N3 180.000 0.0 1 +PU9 sp2_sp2_1 C2 C3 N5 H5N1 180.000 5.0 2 +PU9 const_6 N5 C3 N2 C4 180.000 0.0 1 +PU9 const_7 C2 C1 N1 C4 0.000 0.0 1 +PU9 const_8 C2 C1 N4 C7 180.000 0.0 1 +PU9 const_9 C6 C12 C13 CL 0.000 0.0 1 +PU9 const_10 CL C13 C15 O3 0.000 0.0 1 +PU9 const_11 N2 C4 N1 C1 0.000 0.0 1 +PU9 const_12 N1 C4 N2 C3 0.000 0.0 1 +PU9 sp2_sp3_3 C5 N4 C7 C8 -90.000 20.0 6 +PU9 sp3_sp3_1 N4 C7 C8 C9 180.000 10.0 3 +PU9 sp3_sp3_2 C7 C8 C9 C10 180.000 10.0 3 +PU9 sp2_sp2_2 C13 C15 O3 C20 180.000 5.0 2 +PU9 const_13 O3 C15 C17 O2 0.000 0.0 1 +PU9 sp2_sp3_4 H201 C20 O3 C15 -60.000 20.0 3 +PU9 sp2_sp2_3 C15 C17 O2 C19 180.000 5.0 2 +PU9 const_14 O1 C16 C17 O2 0.000 0.0 1 +PU9 sp2_sp3_5 H191 C19 O2 C17 -60.000 20.0 3 +PU9 const_15 C12 C14 C16 O1 180.000 0.0 1 +PU9 sp2_sp2_4 C17 C16 O1 C18 180.000 5.0 2 +PU9 sp2_sp3_6 H181 C18 O1 C16 -60.000 20.0 3 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PU9 plan-1 C1 0.020 -PU9 plan-1 C2 0.020 -PU9 plan-1 C3 0.020 -PU9 plan-1 C4 0.020 -PU9 plan-1 C5 0.020 -PU9 plan-1 C6 0.020 -PU9 plan-1 C7 0.020 -PU9 plan-1 H4 0.020 -PU9 plan-1 N1 0.020 -PU9 plan-1 N2 0.020 -PU9 plan-1 N3 0.020 -PU9 plan-1 N4 0.020 -PU9 plan-1 N5 0.020 -PU9 plan-2 C12 0.020 -PU9 plan-2 C13 0.020 -PU9 plan-2 C14 0.020 -PU9 plan-2 C15 0.020 -PU9 plan-2 C16 0.020 -PU9 plan-2 C17 0.020 -PU9 plan-2 C6 0.020 -PU9 plan-2 CL 0.020 -PU9 plan-2 H14 0.020 -PU9 plan-2 O1 0.020 -PU9 plan-2 O2 0.020 -PU9 plan-2 O3 0.020 -PU9 plan-3 C3 0.020 -PU9 plan-3 H5N1 0.020 -PU9 plan-3 H5N2 0.020 -PU9 plan-3 N5 0.020 +PU9 plan-1 C12 0.020 +PU9 plan-1 C13 0.020 +PU9 plan-1 C14 0.020 +PU9 plan-1 C15 0.020 +PU9 plan-1 C16 0.020 +PU9 plan-1 C17 0.020 +PU9 plan-1 C6 0.020 +PU9 plan-1 CL 0.020 +PU9 plan-1 H14 0.020 +PU9 plan-1 O1 0.020 +PU9 plan-1 O2 0.020 +PU9 plan-1 O3 0.020 +PU9 plan-2 C1 0.020 +PU9 plan-2 C2 0.020 +PU9 plan-2 C3 0.020 +PU9 plan-2 C5 0.020 +PU9 plan-2 C6 0.020 +PU9 plan-2 C7 0.020 +PU9 plan-2 N1 0.020 +PU9 plan-2 N3 0.020 +PU9 plan-2 N4 0.020 +PU9 plan-3 C1 0.020 +PU9 plan-3 C2 0.020 +PU9 plan-3 C3 0.020 +PU9 plan-3 C4 0.020 +PU9 plan-3 H4 0.020 +PU9 plan-3 N1 0.020 +PU9 plan-3 N2 0.020 +PU9 plan-3 N3 0.020 +PU9 plan-3 N4 0.020 +PU9 plan-3 N5 0.020 +PU9 plan-4 C3 0.020 +PU9 plan-4 H5N1 0.020 +PU9 plan-4 H5N2 0.020 +PU9 plan-4 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PU9 ring-1 C13 YES +PU9 ring-1 C15 YES +PU9 ring-1 C17 YES +PU9 ring-1 C16 YES +PU9 ring-1 C14 YES +PU9 ring-1 C12 YES +PU9 ring-2 C5 YES +PU9 ring-2 N3 YES +PU9 ring-2 C2 YES +PU9 ring-2 C1 YES +PU9 ring-2 N4 YES +PU9 ring-3 C2 YES +PU9 ring-3 C3 YES +PU9 ring-3 C1 YES +PU9 ring-3 N1 YES +PU9 ring-3 C4 YES +PU9 ring-3 N2 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -PU9 SMILES ACDLabs 10.04 Clc1c(OC)c(OC)c(OC)cc1Cc3nc2c(ncnc2n3CCCC#C)N -PU9 SMILES_CANONICAL CACTVS 3.341 COc1cc(Cc2nc3c(N)ncnc3n2CCCC#C)c(Cl)c(OC)c1OC -PU9 SMILES CACTVS 3.341 COc1cc(Cc2nc3c(N)ncnc3n2CCCC#C)c(Cl)c(OC)c1OC -PU9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1cc(c(c(c1OC)OC)Cl)Cc2nc3c(ncnc3n2CCCC#C)N -PU9 SMILES "OpenEye OEToolkits" 1.5.0 COc1cc(c(c(c1OC)OC)Cl)Cc2nc3c(ncnc3n2CCCC#C)N -PU9 InChI InChI 1.03 InChI=1S/C20H22ClN5O3/c1-5-6-7-8-26-14(25-16-19(22)23-11-24-20(16)26)10-12-9-13(27-2)17(28-3)18(29-4)15(12)21/h1,9,11H,6-8,10H2,2-4H3,(H2,22,23,24) -PU9 InChIKey InChI 1.03 WUJFGZAAFADPSF-UHFFFAOYSA-N +PU9 SMILES ACDLabs 10.04 "Clc1c(OC)c(OC)c(OC)cc1Cc3nc2c(ncnc2n3CCCC#C)N" +PU9 SMILES_CANONICAL CACTVS 3.341 "COc1cc(Cc2nc3c(N)ncnc3n2CCCC#C)c(Cl)c(OC)c1OC" +PU9 SMILES CACTVS 3.341 "COc1cc(Cc2nc3c(N)ncnc3n2CCCC#C)c(Cl)c(OC)c1OC" +PU9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cc(c(c(c1OC)OC)Cl)Cc2nc3c(ncnc3n2CCCC#C)N" +PU9 SMILES "OpenEye OEToolkits" 1.5.0 "COc1cc(c(c(c1OC)OC)Cl)Cc2nc3c(ncnc3n2CCCC#C)N" +PU9 InChI InChI 1.03 "InChI=1S/C20H22ClN5O3/c1-5-6-7-8-26-14(25-16-19(22)23-11-24-20(16)26)10-12-9-13(27-2)17(28-3)18(29-4)15(12)21/h1,9,11H,6-8,10H2,2-4H3,(H2,22,23,24)" +PU9 InChIKey InChI 1.03 WUJFGZAAFADPSF-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -PU9 acedrg 243 "dictionary generator" -PU9 acedrg_database 11 "data source" -PU9 rdkit 2017.03.2 "Chemoinformatics tool" -PU9 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PU9 acedrg 326 "dictionary generator" +PU9 acedrg_database 12 "data source" +PU9 rdkit 2023.03.3 "Chemoinformatics tool" +PU9 servalcat 0.4.120 'optimization tool' diff --git a/p/PUZ.cif b/p/PUZ.cif index ccd953d28..8de035294 100644 --- a/p/PUZ.cif +++ b/p/PUZ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,125 +7,179 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PUZ PUZ 8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9-PENT-9H-PURIN-6-YLAMINE NON-POLYMER 47 27 . -# +PUZ PUZ "8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9-PENT-9H-PURIN-6-YLAMINE" NON-POLYMER 47 27 . + data_comp_PUZ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PUZ C19 C CSP 0 5.254 6.941 28.743 -PUZ C18 C CSP 0 5.134 7.142 27.586 -PUZ C17 C CH2 0 4.950 7.337 26.126 -PUZ C16 C CH2 0 3.588 7.932 25.779 -PUZ C15 C CH2 0 3.441 9.374 26.225 -PUZ N2 N NT 0 2.305 10.053 25.596 -PUZ C12 C CR56 0 1.061 10.244 26.151 -PUZ N4 N NRD6 0 0.617 9.865 27.360 -PUZ C11 C CR56 0 0.310 10.923 25.213 -PUZ C13 C CR6 0 -1.018 11.227 25.582 -PUZ N5 N NH2 0 -1.867 11.877 24.788 -PUZ N3 N NRD6 0 -1.457 10.838 26.808 -PUZ C14 C CR6 0 -0.648 10.191 27.628 -PUZ F1 F F 0 -1.135 9.834 28.822 -PUZ N1 N NRD5 0 1.069 11.161 24.072 -PUZ C10 C CR5 0 2.249 10.634 24.326 -PUZ C9 C CH2 0 3.406 10.646 23.377 -PUZ C1 C CR6 0 4.377 11.785 23.627 -PUZ C2 C CR6 0 5.717 11.566 23.998 -PUZ O2 O O2 0 6.143 10.274 24.139 -PUZ C7 C CH3 0 7.087 9.768 23.200 -PUZ C3 C CR16 0 6.572 12.639 24.215 -PUZ C4 C CR16 0 6.119 13.940 24.066 -PUZ C5 C CR6 0 4.801 14.177 23.699 -PUZ C6 C CR16 0 3.943 13.106 23.481 -PUZ O5 O O2 0 4.347 15.463 23.549 -PUZ C8 C CH3 0 4.171 16.247 24.726 -PUZ H19 H H 0 5.393 6.781 29.672 -PUZ H171 H H 0 5.048 6.470 25.674 -PUZ H172 H H 0 5.657 7.933 25.793 -PUZ H161 H H 0 2.888 7.394 26.205 -PUZ H162 H H 0 3.457 7.883 24.809 -PUZ H151 H H 0 4.258 9.864 26.008 -PUZ H152 H H 0 3.325 9.400 27.195 -PUZ H5N1 H H 0 -2.368 12.516 25.118 -PUZ H5N2 H H 0 -1.920 11.661 23.940 -PUZ H9C1 H H 0 3.062 10.727 22.468 -PUZ H9C2 H H 0 3.874 9.794 23.437 -PUZ H7C1 H H 0 7.916 10.268 23.273 -PUZ H7C2 H H 0 6.731 9.861 22.300 -PUZ H7C3 H H 0 7.257 8.831 23.386 -PUZ H3 H H 0 7.469 12.482 24.465 -PUZ H4 H H 0 6.705 14.662 24.215 -PUZ H6 H H 0 3.047 13.269 23.231 -PUZ H8C1 H H 0 5.029 16.370 25.164 -PUZ H8C2 H H 0 3.561 15.793 25.330 -PUZ H8C3 H H 0 3.804 17.113 24.485 +PUZ C19 C19 C CSP 0 4.834 6.227 28.530 +PUZ C18 C18 C CSP 0 4.831 6.590 27.410 +PUZ C17 C17 C CH2 0 4.831 7.041 26.015 +PUZ C16 C16 C CH2 0 3.564 7.800 25.621 +PUZ C15 C15 C CH2 0 3.479 9.238 26.128 +PUZ N2 N2 N NH0 0 2.362 9.981 25.539 +PUZ C12 C12 C CR56 0 1.120 10.086 26.124 +PUZ N4 N4 N N20 0 0.670 9.582 27.278 +PUZ C11 C11 C CR56 0 0.368 10.852 25.262 +PUZ C13 C13 C CR6 0 -0.961 11.105 25.647 +PUZ N5 N5 N NH2 0 -1.813 11.829 24.917 +PUZ N3 N3 N N20 0 -1.395 10.583 26.820 +PUZ C14 C14 C CR6 0 -0.595 9.868 27.565 +PUZ F1 F1 F F 0 -1.088 9.384 28.710 +PUZ N1 N1 N N20 0 1.130 11.213 24.163 +PUZ C10 C10 C CR5 0 2.323 10.677 24.357 +PUZ C9 C9 C CH2 0 3.440 10.836 23.375 +PUZ C1 C1 C CR6 0 4.375 11.992 23.678 +PUZ C2 C2 C CR6 0 5.702 11.793 24.078 +PUZ O2 O2 O O 0 6.096 10.464 24.184 +PUZ C7 C7 C CH3 0 7.361 9.932 24.588 +PUZ C3 C3 C CR16 0 6.517 12.889 24.334 +PUZ C4 C4 C CR16 0 6.034 14.173 24.196 +PUZ C5 C5 C CR6 0 4.719 14.389 23.799 +PUZ C6 C6 C CR16 0 3.915 13.292 23.541 +PUZ O5 O5 O O 0 4.049 15.578 23.600 +PUZ C8 C8 C CH3 0 4.695 16.845 23.764 +PUZ H19 H19 H H 0 4.836 5.933 29.437 +PUZ H171 H171 H H 0 4.921 6.261 25.431 +PUZ H172 H172 H H 0 5.620 7.601 25.861 +PUZ H161 H161 H H 0 2.789 7.309 25.959 +PUZ H162 H162 H H 0 3.500 7.814 24.645 +PUZ H151 H151 H H 0 4.316 9.706 25.933 +PUZ H152 H152 H H 0 3.371 9.225 27.101 +PUZ H5N1 H5N1 H H 0 -2.638 11.962 25.198 +PUZ H5N2 H5N2 H H 0 -1.551 12.176 24.151 +PUZ H9C1 H9C1 H H 0 3.050 10.985 22.492 +PUZ H9C2 H9C2 H H 0 3.946 10.003 23.326 +PUZ H7C1 H7C1 H H 0 8.052 10.246 23.982 +PUZ H7C2 H7C2 H H 0 7.326 8.962 24.565 +PUZ H7C3 H7C3 H H 0 7.563 10.228 25.491 +PUZ H3 H3 H H 0 7.410 12.764 24.606 +PUZ H4 H4 H H 0 6.606 14.900 24.378 +PUZ H6 H6 H H 0 3.020 13.430 23.270 +PUZ H8C1 H8C1 H H 0 5.010 16.933 24.679 +PUZ H8C2 H8C2 H H 0 4.064 17.557 23.570 +PUZ H8C3 H8C3 H H 0 5.449 16.907 23.154 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PUZ C19 C(CC)(H) +PUZ C18 C(CCHH)(CH) +PUZ C17 C(CCHH)(CC)(H)2 +PUZ C16 C(CN[5a]HH)(CCHH)(H)2 +PUZ C15 C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2 +PUZ N2 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(CCHH){2|C<3>} +PUZ C12 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<4>,1|F<1>,1|N<2>,1|N<3>} +PUZ N4 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]F){1|C<4>,1|N<2>,2|C<3>} +PUZ C11 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,2|C<4>} +PUZ C13 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|F<1>,1|N<2>,1|N<3>} +PUZ N5 N(C[6a]C[5a,6a]N[6a])(H)2 +PUZ N3 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]F){1|C<3>,1|N<2>} +PUZ C14 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(F){1|C<3>,2|N<3>} +PUZ F1 F(C[6a]N[6a]2) +PUZ N1 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<4>,1|N<3>,2|N<2>} +PUZ C10 C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CC[6a]HH){1|C<3>,1|N<2>} +PUZ C9 C(C[5a]N[5a]2)(C[6a]C[6a]2)(H)2 +PUZ C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5a]HH){1|C<3>,1|H<1>,1|O<2>} +PUZ C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +PUZ O2 O(C[6a]C[6a]2)(CH3) +PUZ C7 C(OC[6a])(H)3 +PUZ C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|O<2>} +PUZ C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +PUZ C5 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|C<4>,1|H<1>} +PUZ C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +PUZ O5 O(C[6a]C[6a]2)(CH3) +PUZ C8 C(OC[6a])(H)3 +PUZ H19 H(CC) +PUZ H171 H(CCCH) +PUZ H172 H(CCCH) +PUZ H161 H(CCCH) +PUZ H162 H(CCCH) +PUZ H151 H(CN[5a]CH) +PUZ H152 H(CN[5a]CH) +PUZ H5N1 H(NC[6a]H) +PUZ H5N2 H(NC[6a]H) +PUZ H9C1 H(CC[5a]C[6a]H) +PUZ H9C2 H(CC[5a]C[6a]H) +PUZ H7C1 H(CHHO) +PUZ H7C2 H(CHHO) +PUZ H7C3 H(CHHO) +PUZ H3 H(C[6a]C[6a]2) +PUZ H4 H(C[6a]C[6a]2) +PUZ H6 H(C[6a]C[6a]2) +PUZ H8C1 H(CHHO) +PUZ H8C2 H(CHHO) +PUZ H8C3 H(CHHO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PUZ C19 C18 TRIPLE n 1.180 0.0167 1.180 0.0167 -PUZ C18 C17 SINGLE n 1.485 0.0200 1.485 0.0200 -PUZ C17 C16 SINGLE n 1.526 0.0105 1.526 0.0105 -PUZ C16 C15 SINGLE n 1.516 0.0135 1.516 0.0135 -PUZ C15 N2 SINGLE n 1.464 0.0101 1.464 0.0101 -PUZ N2 C12 SINGLE y 1.384 0.0181 1.384 0.0181 -PUZ N2 C10 SINGLE y 1.389 0.0200 1.389 0.0200 -PUZ C12 N4 DOUBLE y 1.341 0.0100 1.341 0.0100 -PUZ C12 C11 SINGLE y 1.383 0.0100 1.383 0.0100 -PUZ N4 C14 SINGLE y 1.327 0.0100 1.327 0.0100 -PUZ C11 C13 DOUBLE y 1.409 0.0100 1.409 0.0100 -PUZ C11 N1 SINGLE y 1.390 0.0100 1.390 0.0100 -PUZ C13 N5 SINGLE n 1.332 0.0100 1.332 0.0100 -PUZ C13 N3 SINGLE y 1.352 0.0100 1.352 0.0100 -PUZ N3 C14 DOUBLE y 1.313 0.0100 1.313 0.0100 -PUZ C14 F1 SINGLE n 1.338 0.0144 1.338 0.0144 -PUZ N1 C10 DOUBLE y 1.314 0.0100 1.314 0.0100 -PUZ C10 C9 SINGLE n 1.495 0.0100 1.495 0.0100 -PUZ C9 C1 SINGLE n 1.514 0.0100 1.514 0.0100 -PUZ C1 C2 DOUBLE y 1.398 0.0100 1.398 0.0100 -PUZ C1 C6 SINGLE y 1.393 0.0100 1.393 0.0100 -PUZ C2 O2 SINGLE n 1.365 0.0147 1.365 0.0147 -PUZ C2 C3 SINGLE y 1.385 0.0100 1.385 0.0100 -PUZ O2 C7 SINGLE n 1.424 0.0117 1.424 0.0117 -PUZ C3 C4 DOUBLE y 1.383 0.0100 1.383 0.0100 -PUZ C4 C5 SINGLE y 1.386 0.0109 1.386 0.0109 -PUZ C5 C6 DOUBLE y 1.386 0.0100 1.386 0.0100 -PUZ C5 O5 SINGLE n 1.372 0.0100 1.372 0.0100 -PUZ O5 C8 SINGLE n 1.424 0.0117 1.424 0.0117 -PUZ C19 H19 SINGLE n 1.048 0.0100 0.950 0.0200 -PUZ C17 H171 SINGLE n 1.089 0.0100 0.983 0.0183 -PUZ C17 H172 SINGLE n 1.089 0.0100 0.983 0.0183 -PUZ C16 H161 SINGLE n 1.089 0.0100 0.980 0.0146 -PUZ C16 H162 SINGLE n 1.089 0.0100 0.980 0.0146 -PUZ C15 H151 SINGLE n 1.089 0.0100 0.978 0.0180 -PUZ C15 H152 SINGLE n 1.089 0.0100 0.978 0.0180 -PUZ N5 H5N1 SINGLE n 1.016 0.0100 0.877 0.0200 -PUZ N5 H5N2 SINGLE n 1.016 0.0100 0.877 0.0200 -PUZ C9 H9C1 SINGLE n 1.089 0.0100 0.975 0.0100 -PUZ C9 H9C2 SINGLE n 1.089 0.0100 0.975 0.0100 -PUZ C7 H7C1 SINGLE n 1.089 0.0100 0.971 0.0157 -PUZ C7 H7C2 SINGLE n 1.089 0.0100 0.971 0.0157 -PUZ C7 H7C3 SINGLE n 1.089 0.0100 0.971 0.0157 -PUZ C3 H3 SINGLE n 1.082 0.0130 0.944 0.0200 -PUZ C4 H4 SINGLE n 1.082 0.0130 0.942 0.0174 -PUZ C6 H6 SINGLE n 1.082 0.0130 0.945 0.0164 -PUZ C8 H8C1 SINGLE n 1.089 0.0100 0.971 0.0157 -PUZ C8 H8C2 SINGLE n 1.089 0.0100 0.971 0.0157 -PUZ C8 H8C3 SINGLE n 1.089 0.0100 0.971 0.0157 +PUZ C19 C18 TRIPLE n 1.178 0.0132 1.178 0.0132 +PUZ C18 C17 SINGLE n 1.465 0.0110 1.465 0.0110 +PUZ C17 C16 SINGLE n 1.526 0.0100 1.526 0.0100 +PUZ C16 C15 SINGLE n 1.518 0.0194 1.518 0.0194 +PUZ C15 N2 SINGLE n 1.462 0.0100 1.462 0.0100 +PUZ N2 C12 SINGLE y 1.376 0.0128 1.376 0.0128 +PUZ N2 C10 SINGLE y 1.362 0.0105 1.362 0.0105 +PUZ C12 N4 DOUBLE y 1.338 0.0121 1.338 0.0121 +PUZ C12 C11 SINGLE y 1.384 0.0100 1.384 0.0100 +PUZ N4 C14 SINGLE y 1.327 0.0100 1.327 0.0100 +PUZ C11 C13 DOUBLE y 1.408 0.0100 1.408 0.0100 +PUZ C11 N1 SINGLE y 1.390 0.0152 1.390 0.0152 +PUZ C13 N5 SINGLE n 1.333 0.0108 1.333 0.0108 +PUZ C13 N3 SINGLE y 1.354 0.0111 1.354 0.0111 +PUZ N3 C14 DOUBLE y 1.303 0.0100 1.303 0.0100 +PUZ C14 F1 SINGLE n 1.338 0.0144 1.338 0.0144 +PUZ N1 C10 DOUBLE y 1.319 0.0100 1.319 0.0100 +PUZ C10 C9 SINGLE n 1.491 0.0100 1.491 0.0100 +PUZ C9 C1 SINGLE n 1.512 0.0100 1.512 0.0100 +PUZ C1 C2 DOUBLE y 1.394 0.0100 1.394 0.0100 +PUZ C1 C6 SINGLE y 1.384 0.0100 1.384 0.0100 +PUZ C2 O2 SINGLE n 1.370 0.0173 1.370 0.0173 +PUZ C2 C3 SINGLE y 1.385 0.0100 1.385 0.0100 +PUZ O2 C7 SINGLE n 1.424 0.0142 1.424 0.0142 +PUZ C3 C4 DOUBLE y 1.381 0.0132 1.381 0.0132 +PUZ C4 C5 SINGLE y 1.385 0.0121 1.385 0.0121 +PUZ C5 C6 DOUBLE y 1.384 0.0108 1.384 0.0108 +PUZ C5 O5 SINGLE n 1.371 0.0100 1.371 0.0100 +PUZ O5 C8 SINGLE n 1.424 0.0142 1.424 0.0142 +PUZ C19 H19 SINGLE n 1.044 0.0220 0.953 0.0200 +PUZ C17 H171 SINGLE n 1.092 0.0100 0.979 0.0200 +PUZ C17 H172 SINGLE n 1.092 0.0100 0.979 0.0200 +PUZ C16 H161 SINGLE n 1.092 0.0100 0.978 0.0135 +PUZ C16 H162 SINGLE n 1.092 0.0100 0.978 0.0135 +PUZ C15 H151 SINGLE n 1.092 0.0100 0.979 0.0105 +PUZ C15 H152 SINGLE n 1.092 0.0100 0.979 0.0105 +PUZ N5 H5N1 SINGLE n 1.013 0.0120 0.880 0.0200 +PUZ N5 H5N2 SINGLE n 1.013 0.0120 0.880 0.0200 +PUZ C9 H9C1 SINGLE n 1.092 0.0100 0.977 0.0100 +PUZ C9 H9C2 SINGLE n 1.092 0.0100 0.977 0.0100 +PUZ C7 H7C1 SINGLE n 1.092 0.0100 0.971 0.0159 +PUZ C7 H7C2 SINGLE n 1.092 0.0100 0.971 0.0159 +PUZ C7 H7C3 SINGLE n 1.092 0.0100 0.971 0.0159 +PUZ C3 H3 SINGLE n 1.085 0.0150 0.943 0.0178 +PUZ C4 H4 SINGLE n 1.085 0.0150 0.943 0.0190 +PUZ C6 H6 SINGLE n 1.085 0.0150 0.945 0.0144 +PUZ C8 H8C1 SINGLE n 1.092 0.0100 0.971 0.0159 +PUZ C8 H8C2 SINGLE n 1.092 0.0100 0.971 0.0159 +PUZ C8 H8C3 SINGLE n 1.092 0.0100 0.971 0.0159 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -134,88 +187,89 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PUZ C18 C19 H19 179.884 1.50 -PUZ C19 C18 C17 177.570 1.50 -PUZ C18 C17 C16 112.608 2.15 -PUZ C18 C17 H171 108.843 1.50 -PUZ C18 C17 H172 108.843 1.50 -PUZ C16 C17 H171 109.163 1.50 -PUZ C16 C17 H172 109.163 1.50 -PUZ H171 C17 H172 107.879 1.85 -PUZ C17 C16 C15 112.929 1.50 -PUZ C17 C16 H161 108.914 1.50 -PUZ C17 C16 H162 108.914 1.50 -PUZ C15 C16 H161 108.983 1.50 -PUZ C15 C16 H162 108.983 1.50 -PUZ H161 C16 H162 107.897 1.50 -PUZ C16 C15 N2 112.729 1.50 -PUZ C16 C15 H151 109.079 1.50 -PUZ C16 C15 H152 109.079 1.50 -PUZ N2 C15 H151 108.458 1.53 -PUZ N2 C15 H152 108.458 1.53 -PUZ H151 C15 H152 107.797 1.50 -PUZ C15 N2 C12 124.908 2.72 -PUZ C15 N2 C10 124.795 3.00 -PUZ C12 N2 C10 107.594 1.50 -PUZ N2 C12 N4 126.397 1.56 -PUZ N2 C12 C11 108.205 1.69 -PUZ N4 C12 C11 125.398 1.50 -PUZ C12 N4 C14 115.583 1.50 -PUZ C12 C11 C13 117.063 1.50 -PUZ C12 C11 N1 110.628 1.50 -PUZ C13 C11 N1 132.310 1.50 -PUZ C11 C13 N5 123.283 1.50 -PUZ C11 C13 N3 118.568 1.50 -PUZ N5 C13 N3 118.149 1.50 -PUZ C13 N5 H5N1 119.723 1.50 -PUZ C13 N5 H5N2 119.723 1.50 -PUZ H5N1 N5 H5N2 120.554 1.88 -PUZ C13 N3 C14 118.786 1.50 -PUZ N4 C14 N3 124.601 1.50 -PUZ N4 C14 F1 117.635 1.50 -PUZ N3 C14 F1 117.764 1.50 -PUZ C11 N1 C10 105.084 1.50 -PUZ N2 C10 N1 112.594 1.94 -PUZ N2 C10 C9 122.617 1.62 -PUZ N1 C10 C9 124.788 1.50 -PUZ C10 C9 C1 113.215 1.50 -PUZ C10 C9 H9C1 108.929 1.50 -PUZ C10 C9 H9C2 108.929 1.50 -PUZ C1 C9 H9C1 108.789 1.50 -PUZ C1 C9 H9C2 108.789 1.50 -PUZ H9C1 C9 H9C2 107.751 1.50 -PUZ C9 C1 C2 120.998 1.50 -PUZ C9 C1 C6 120.965 1.50 -PUZ C2 C1 C6 118.037 1.50 -PUZ C1 C2 O2 116.523 2.07 -PUZ C1 C2 C3 120.729 1.50 -PUZ O2 C2 C3 122.748 1.50 -PUZ C2 O2 C7 118.009 1.50 -PUZ O2 C7 H7C1 109.428 1.50 -PUZ O2 C7 H7C2 109.428 1.50 -PUZ O2 C7 H7C3 109.428 1.50 -PUZ H7C1 C7 H7C2 109.509 1.50 -PUZ H7C1 C7 H7C3 109.509 1.50 -PUZ H7C2 C7 H7C3 109.509 1.50 -PUZ C2 C3 C4 120.188 1.50 -PUZ C2 C3 H3 119.998 1.50 -PUZ C4 C3 H3 119.814 1.50 -PUZ C3 C4 C5 120.161 1.50 -PUZ C3 C4 H4 119.826 1.50 -PUZ C5 C4 H4 120.012 1.50 -PUZ C4 C5 C6 120.055 1.50 -PUZ C4 C5 O5 119.912 3.00 -PUZ C6 C5 O5 120.033 3.00 -PUZ C1 C6 C5 120.829 1.50 -PUZ C1 C6 H6 119.281 1.50 -PUZ C5 C6 H6 119.890 1.50 -PUZ C5 O5 C8 117.529 1.50 -PUZ O5 C8 H8C1 109.428 1.50 -PUZ O5 C8 H8C2 109.428 1.50 -PUZ O5 C8 H8C3 109.428 1.50 -PUZ H8C1 C8 H8C2 109.509 1.50 -PUZ H8C1 C8 H8C3 109.509 1.50 -PUZ H8C2 C8 H8C3 109.509 1.50 +PUZ C18 C19 H19 180.000 3.00 +PUZ C19 C18 C17 180.000 3.00 +PUZ C18 C17 C16 112.471 3.00 +PUZ C18 C17 H171 108.996 1.50 +PUZ C18 C17 H172 108.996 1.50 +PUZ C16 C17 H171 109.168 2.68 +PUZ C16 C17 H172 109.168 2.68 +PUZ H171 C17 H172 107.484 3.00 +PUZ C17 C16 C15 112.709 2.67 +PUZ C17 C16 H161 109.052 1.50 +PUZ C17 C16 H162 109.052 1.50 +PUZ C15 C16 H161 109.117 2.01 +PUZ C15 C16 H162 109.117 2.01 +PUZ H161 C16 H162 107.913 1.50 +PUZ C16 C15 N2 112.811 1.74 +PUZ C16 C15 H151 109.163 1.50 +PUZ C16 C15 H152 109.163 1.50 +PUZ N2 C15 H151 108.839 1.50 +PUZ N2 C15 H152 108.839 1.50 +PUZ H151 C15 H152 107.828 1.50 +PUZ C15 N2 C12 125.600 2.15 +PUZ C15 N2 C10 127.043 1.50 +PUZ C12 N2 C10 107.357 2.57 +PUZ N2 C12 N4 128.871 1.50 +PUZ N2 C12 C11 105.778 1.50 +PUZ N4 C12 C11 125.351 1.50 +PUZ C12 N4 C14 115.703 1.50 +PUZ C12 C11 C13 117.146 1.50 +PUZ C12 C11 N1 110.419 1.50 +PUZ C13 C11 N1 132.435 1.50 +PUZ C11 C13 N5 123.236 1.50 +PUZ C11 C13 N3 118.522 1.50 +PUZ N5 C13 N3 118.242 1.50 +PUZ C13 N5 H5N1 119.818 3.00 +PUZ C13 N5 H5N2 119.818 3.00 +PUZ H5N1 N5 H5N2 120.363 3.00 +PUZ C13 N3 C14 118.795 2.41 +PUZ N4 C14 N3 124.482 3.00 +PUZ N4 C14 F1 117.694 1.50 +PUZ N3 C14 F1 117.824 1.50 +PUZ C11 N1 C10 105.378 1.50 +PUZ N2 C10 N1 111.068 1.50 +PUZ N2 C10 C9 124.145 2.62 +PUZ N1 C10 C9 124.788 1.50 +PUZ C10 C9 C1 113.342 1.82 +PUZ C10 C9 H9C1 108.901 1.50 +PUZ C10 C9 H9C2 108.901 1.50 +PUZ C1 C9 H9C1 108.742 1.50 +PUZ C1 C9 H9C2 108.742 1.50 +PUZ H9C1 C9 H9C2 107.741 1.50 +PUZ C9 C1 C2 120.611 2.15 +PUZ C9 C1 C6 121.051 1.50 +PUZ C2 C1 C6 118.338 1.50 +PUZ C1 C2 O2 115.736 1.50 +PUZ C1 C2 C3 120.308 1.50 +PUZ O2 C2 C3 123.956 1.50 +PUZ C2 O2 C7 117.934 2.75 +PUZ O2 C7 H7C1 109.437 1.50 +PUZ O2 C7 H7C2 109.437 1.50 +PUZ O2 C7 H7C3 109.437 1.50 +PUZ H7C1 C7 H7C2 109.501 1.55 +PUZ H7C1 C7 H7C3 109.501 1.55 +PUZ H7C2 C7 H7C3 109.501 1.55 +PUZ C2 C3 C4 120.220 1.50 +PUZ C2 C3 H3 119.980 1.50 +PUZ C4 C3 H3 119.799 1.50 +PUZ C3 C4 C5 120.286 1.50 +PUZ C3 C4 H4 119.761 1.50 +PUZ C5 C4 H4 119.953 1.50 +PUZ C4 C5 C6 119.930 1.50 +PUZ C4 C5 O5 119.730 3.00 +PUZ C6 C5 O5 120.340 3.00 +PUZ C1 C6 C5 120.924 1.50 +PUZ C1 C6 H6 119.236 1.50 +PUZ C5 C6 H6 119.833 1.50 +PUZ C5 O5 C8 117.513 1.50 +PUZ O5 C8 H8C1 109.437 1.50 +PUZ O5 C8 H8C2 109.437 1.50 +PUZ O5 C8 H8C3 109.437 1.50 +PUZ H8C1 C8 H8C2 109.501 1.55 +PUZ H8C1 C8 H8C3 109.501 1.55 +PUZ H8C2 C8 H8C3 109.501 1.55 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -226,87 +280,117 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PUZ other_tor_1 C17 C18 C19 H19 180.000 10.0 1 -PUZ const_18 F1 C14 N3 C13 180.000 10.0 2 -PUZ const_12 C9 C10 N1 C11 180.000 10.0 2 -PUZ sp2_sp3_8 N2 C10 C9 C1 -90.000 10.0 6 -PUZ sp2_sp3_14 C2 C1 C9 C10 -90.000 10.0 6 -PUZ const_28 C9 C1 C2 O2 0.000 10.0 2 -PUZ const_51 C9 C1 C6 C5 180.000 10.0 2 -PUZ sp2_sp2_5 C1 C2 O2 C7 180.000 5.0 2 -PUZ const_31 O2 C2 C3 C4 180.000 10.0 2 -PUZ sp3_sp3_23 H7C1 C7 O2 C2 -60.000 10.0 3 -PUZ sp3_sp3_1 C19 C18 C17 C16 180.000 10.0 3 -PUZ const_33 C2 C3 C4 C5 0.000 10.0 2 -PUZ const_38 C3 C4 C5 O5 180.000 10.0 2 -PUZ const_43 O5 C5 C6 C1 180.000 10.0 2 -PUZ sp2_sp2_7 C4 C5 O5 C8 180.000 5.0 2 -PUZ sp3_sp3_27 H8C1 C8 O5 C5 -60.000 10.0 3 -PUZ sp3_sp3_4 C15 C16 C17 C18 180.000 10.0 3 -PUZ sp3_sp3_13 N2 C15 C16 C17 180.000 10.0 3 -PUZ sp2_sp3_2 C12 N2 C15 C16 -90.000 10.0 6 -PUZ const_48 C9 C10 N2 C15 0.000 10.0 2 -PUZ const_sp2_sp2_4 N4 C12 N2 C15 0.000 5.0 2 -PUZ const_14 N2 C12 N4 C14 180.000 10.0 2 -PUZ const_sp2_sp2_6 C13 C11 C12 N2 180.000 5.0 2 -PUZ const_16 F1 C14 N4 C12 180.000 10.0 2 -PUZ const_sp2_sp2_9 C12 C11 N1 C10 0.000 5.0 2 -PUZ const_22 C12 C11 C13 N5 180.000 10.0 2 -PUZ sp2_sp2_1 C11 C13 N5 H5N1 180.000 5.0 2 -PUZ const_20 N5 C13 N3 C14 180.000 10.0 2 +PUZ const_0 F1 C14 N3 C13 180.000 0.0 1 +PUZ const_1 C9 C10 N1 C11 180.000 0.0 1 +PUZ sp2_sp3_1 N2 C10 C9 C1 -90.000 20.0 6 +PUZ sp2_sp3_2 C2 C1 C9 C10 -90.000 20.0 6 +PUZ const_2 C9 C1 C2 O2 0.000 0.0 1 +PUZ const_3 C9 C1 C6 C5 180.000 0.0 1 +PUZ sp2_sp2_1 C1 C2 O2 C7 180.000 5.0 2 +PUZ const_4 O2 C2 C3 C4 180.000 0.0 1 +PUZ sp2_sp3_3 H7C1 C7 O2 C2 -60.000 20.0 3 +PUZ const_5 C2 C3 C4 C5 0.000 0.0 1 +PUZ const_6 C3 C4 C5 O5 180.000 0.0 1 +PUZ const_7 O5 C5 C6 C1 180.000 0.0 1 +PUZ sp2_sp2_2 C4 C5 O5 C8 180.000 5.0 2 +PUZ sp2_sp3_4 H8C1 C8 O5 C5 -60.000 20.0 3 +PUZ sp3_sp3_1 C15 C16 C17 C18 180.000 10.0 3 +PUZ sp3_sp3_2 N2 C15 C16 C17 180.000 10.0 3 +PUZ sp2_sp3_5 C12 N2 C15 C16 -90.000 20.0 6 +PUZ const_8 C9 C10 N2 C15 0.000 0.0 1 +PUZ const_9 N4 C12 N2 C15 0.000 0.0 1 +PUZ const_10 N2 C12 N4 C14 180.000 0.0 1 +PUZ const_11 C13 C11 C12 N2 180.000 0.0 1 +PUZ const_12 F1 C14 N4 C12 180.000 0.0 1 +PUZ const_13 C12 C11 N1 C10 0.000 0.0 1 +PUZ const_14 C12 C11 C13 N5 180.000 0.0 1 +PUZ sp2_sp2_3 C11 C13 N5 H5N1 180.000 5.0 2 +PUZ const_15 N5 C13 N3 C14 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PUZ plan-1 C10 0.020 -PUZ plan-1 C11 0.020 -PUZ plan-1 C12 0.020 -PUZ plan-1 C13 0.020 -PUZ plan-1 C14 0.020 -PUZ plan-1 C15 0.020 -PUZ plan-1 C9 0.020 -PUZ plan-1 F1 0.020 -PUZ plan-1 N1 0.020 -PUZ plan-1 N2 0.020 -PUZ plan-1 N3 0.020 -PUZ plan-1 N4 0.020 -PUZ plan-1 N5 0.020 -PUZ plan-2 C1 0.020 -PUZ plan-2 C2 0.020 -PUZ plan-2 C3 0.020 -PUZ plan-2 C4 0.020 -PUZ plan-2 C5 0.020 -PUZ plan-2 C6 0.020 -PUZ plan-2 C9 0.020 -PUZ plan-2 H3 0.020 -PUZ plan-2 H4 0.020 -PUZ plan-2 H6 0.020 -PUZ plan-2 O2 0.020 -PUZ plan-2 O5 0.020 -PUZ plan-3 C13 0.020 -PUZ plan-3 H5N1 0.020 -PUZ plan-3 H5N2 0.020 -PUZ plan-3 N5 0.020 +PUZ plan-1 C11 0.020 +PUZ plan-1 C12 0.020 +PUZ plan-1 C13 0.020 +PUZ plan-1 C14 0.020 +PUZ plan-1 F1 0.020 +PUZ plan-1 N1 0.020 +PUZ plan-1 N2 0.020 +PUZ plan-1 N3 0.020 +PUZ plan-1 N4 0.020 +PUZ plan-1 N5 0.020 +PUZ plan-2 C10 0.020 +PUZ plan-2 C11 0.020 +PUZ plan-2 C12 0.020 +PUZ plan-2 C13 0.020 +PUZ plan-2 C15 0.020 +PUZ plan-2 C9 0.020 +PUZ plan-2 N1 0.020 +PUZ plan-2 N2 0.020 +PUZ plan-2 N4 0.020 +PUZ plan-3 C1 0.020 +PUZ plan-3 C2 0.020 +PUZ plan-3 C3 0.020 +PUZ plan-3 C4 0.020 +PUZ plan-3 C5 0.020 +PUZ plan-3 C6 0.020 +PUZ plan-3 C9 0.020 +PUZ plan-3 H3 0.020 +PUZ plan-3 H4 0.020 +PUZ plan-3 H6 0.020 +PUZ plan-3 O2 0.020 +PUZ plan-3 O5 0.020 +PUZ plan-4 C13 0.020 +PUZ plan-4 H5N1 0.020 +PUZ plan-4 H5N2 0.020 +PUZ plan-4 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PUZ ring-1 C12 YES +PUZ ring-1 N4 YES +PUZ ring-1 C11 YES +PUZ ring-1 C13 YES +PUZ ring-1 N3 YES +PUZ ring-1 C14 YES +PUZ ring-2 N2 YES +PUZ ring-2 C12 YES +PUZ ring-2 C11 YES +PUZ ring-2 N1 YES +PUZ ring-2 C10 YES +PUZ ring-3 C1 YES +PUZ ring-3 C2 YES +PUZ ring-3 C3 YES +PUZ ring-3 C4 YES +PUZ ring-3 C5 YES +PUZ ring-3 C6 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -PUZ SMILES ACDLabs 10.04 Fc1nc(c2nc(n(c2n1)CCCC#C)Cc3cc(OC)ccc3OC)N -PUZ SMILES_CANONICAL CACTVS 3.341 COc1ccc(OC)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c1 -PUZ SMILES CACTVS 3.341 COc1ccc(OC)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c1 -PUZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccc(c(c1)Cc2nc3c(nc(nc3n2CCCC#C)F)N)OC -PUZ SMILES "OpenEye OEToolkits" 1.5.0 COc1ccc(c(c1)Cc2nc3c(nc(nc3n2CCCC#C)F)N)OC -PUZ InChI InChI 1.03 InChI=1S/C19H20FN5O2/c1-4-5-6-9-25-15(22-16-17(21)23-19(20)24-18(16)25)11-12-10-13(26-2)7-8-14(12)27-3/h1,7-8,10H,5-6,9,11H2,2-3H3,(H2,21,23,24) -PUZ InChIKey InChI 1.03 RMOYVWKKOKERSW-UHFFFAOYSA-N +PUZ SMILES ACDLabs 10.04 "Fc1nc(c2nc(n(c2n1)CCCC#C)Cc3cc(OC)ccc3OC)N" +PUZ SMILES_CANONICAL CACTVS 3.341 "COc1ccc(OC)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c1" +PUZ SMILES CACTVS 3.341 "COc1ccc(OC)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c1" +PUZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccc(c(c1)Cc2nc3c(nc(nc3n2CCCC#C)F)N)OC" +PUZ SMILES "OpenEye OEToolkits" 1.5.0 "COc1ccc(c(c1)Cc2nc3c(nc(nc3n2CCCC#C)F)N)OC" +PUZ InChI InChI 1.03 "InChI=1S/C19H20FN5O2/c1-4-5-6-9-25-15(22-16-17(21)23-19(20)24-18(16)25)11-12-10-13(26-2)7-8-14(12)27-3/h1,7-8,10H,5-6,9,11H2,2-3H3,(H2,21,23,24)" +PUZ InChIKey InChI 1.03 RMOYVWKKOKERSW-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -PUZ acedrg 243 "dictionary generator" -PUZ acedrg_database 11 "data source" -PUZ rdkit 2017.03.2 "Chemoinformatics tool" -PUZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PUZ acedrg 326 "dictionary generator" +PUZ acedrg_database 12 "data source" +PUZ rdkit 2023.03.3 "Chemoinformatics tool" +PUZ servalcat 0.4.120 'optimization tool' diff --git a/p/PV5.cif b/p/PV5.cif index 5932548ae..6cebd7a8c 100644 --- a/p/PV5.cif +++ b/p/PV5.cif @@ -7,125 +7,177 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PV5 PV5 5-fluoranyl-4-[[[8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile NON-POLYMER 46 30 . +PV5 PV5 "5-fluoranyl-4-[[[8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile" NON-POLYMER 46 30 . data_comp_PV5 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PV5 C1 C CR6 0 -20.243 27.822 11.942 -PV5 C2 C CR6 0 -20.188 29.092 11.307 -PV5 C3 C CR16 0 -19.248 29.284 10.297 -PV5 N6 N NSP 0 -19.690 38.968 9.630 -PV5 C7 C CR16 0 -20.658 31.310 12.456 -PV5 C8 C CR6 0 -22.777 32.287 12.446 -PV5 C9 C CR56 0 -22.460 30.173 11.318 -PV5 C10 C CR15 0 -24.530 30.890 11.175 -PV5 C11 C CH2 0 -23.197 34.470 13.540 -PV5 C12 C CR6 0 -22.392 35.453 12.719 -PV5 C13 C CR6 0 -22.980 36.046 11.597 -PV5 C14 C CR16 0 -22.283 36.948 10.817 -PV5 C15 C CR6 0 -20.966 37.290 11.134 -PV5 C16 C CR56 0 -20.371 36.697 12.259 -PV5 C19 C CH2 0 -18.850 35.959 13.796 -PV5 C20 C CSP 0 -20.257 38.231 10.309 -PV5 F F F 0 -24.249 35.745 11.255 -PV5 O O O2 0 -19.092 36.918 12.712 -PV5 C18 C CH2 0 -20.187 35.329 14.163 -PV5 C17 C CR56 0 -21.069 35.793 13.041 -PV5 N5 N NH1 0 -23.608 33.288 12.800 -PV5 N1 N NRD6 0 -21.473 32.321 12.818 -PV5 N2 N NT 0 -23.300 31.197 11.684 -PV5 N4 N NRD5 0 -24.476 29.753 10.536 -PV5 N3 N NRD5 0 -23.159 29.277 10.616 -PV5 C6 C CR6 0 -21.101 30.197 11.700 -PV5 C4 C CR16 0 -18.400 28.245 9.938 -PV5 C5 C CR16 0 -18.521 27.043 10.606 -PV5 N N NRD6 0 -19.408 26.825 11.577 -PV5 C C CH3 0 -21.217 27.506 13.044 -PV5 H1 H H 0 -19.193 30.114 9.863 -PV5 H2 H H 0 -19.759 31.345 12.718 -PV5 H3 H H 0 -25.300 31.423 11.274 -PV5 H4 H H 0 -24.000 34.929 13.867 -PV5 H5 H H 0 -22.673 34.195 14.321 -PV5 H6 H H 0 -22.686 37.344 10.063 -PV5 H7 H H 0 -18.473 36.414 14.565 -PV5 H15 H H 0 -18.228 35.275 13.502 -PV5 H8 H H 0 -20.509 35.652 15.019 -PV5 H16 H H 0 -20.128 34.361 14.187 -PV5 H9 H H 0 -24.443 33.231 12.579 -PV5 H10 H H 0 -17.759 28.360 9.257 -PV5 H11 H H 0 -17.946 26.336 10.365 -PV5 H12 H H 0 -21.079 26.597 13.357 -PV5 H13 H H 0 -22.125 27.595 12.710 -PV5 H14 H H 0 -21.085 28.123 13.782 +PV5 C1 C1 C CR6 0 -3.350 0.977 -2.905 +PV5 C2 C2 C CR6 0 -3.412 1.149 -1.489 +PV5 C3 C3 C CR16 0 -4.257 2.169 -1.011 +PV5 N6 N1 N NSP 0 6.298 2.421 -0.508 +PV5 C7 C4 C CR16 0 -1.633 1.206 0.334 +PV5 C8 C5 C CR6 0 -0.673 -0.753 1.242 +PV5 C9 C6 C CR56 0 -2.449 -0.975 -0.391 +PV5 C10 C7 C CR15 0 -1.720 -2.926 0.356 +PV5 C11 C8 C CH2 0 1.154 -0.656 2.914 +PV5 C12 C9 C CR6 0 2.288 0.017 2.164 +PV5 C13 C10 C CR6 0 2.339 1.401 2.045 +PV5 C14 C11 C CR16 0 3.368 2.022 1.360 +PV5 C15 C12 C CR6 0 4.377 1.272 0.771 +PV5 C16 C13 C CR56 0 4.327 -0.121 0.887 +PV5 C19 C14 C CH2 0 4.800 -2.346 0.714 +PV5 C20 C15 C CSP 0 5.450 1.914 0.058 +PV5 F F1 F F 0 1.384 2.180 2.597 +PV5 O O1 O O 0 5.240 -0.996 0.367 +PV5 C18 C16 C CH2 0 3.516 -2.230 1.525 +PV5 C17 C17 C CR56 0 3.304 -0.742 1.569 +PV5 N5 N2 N NH1 0 0.208 -1.349 2.048 +PV5 N1 N3 N N20 0 -0.770 0.608 1.151 +PV5 N2 N4 N NH0 0 -1.539 -1.564 0.474 +PV5 N4 N5 N N20 0 -2.680 -3.162 -0.513 +PV5 N3 N6 N N20 0 -3.151 -1.973 -0.982 +PV5 C6 C18 C CR6 0 -2.518 0.468 -0.495 +PV5 C4 C19 C CR16 0 -5.085 2.853 -1.877 +PV5 C5 C20 C CR16 0 -4.985 2.589 -3.204 +PV5 N N7 N N20 0 -4.148 1.685 -3.713 +PV5 C C21 C CH3 0 -2.460 0.021 -3.648 +PV5 H1 H1 H H 0 -4.327 2.313 -0.087 +PV5 H2 H2 H H 0 -1.650 2.145 0.301 +PV5 H3 H3 H H 0 -1.236 -3.575 0.825 +PV5 H4 H4 H H 0 0.670 0.014 3.440 +PV5 H5 H5 H H 0 1.536 -1.302 3.547 +PV5 H6 H6 H H 0 3.394 2.961 1.287 +PV5 H7 H7 H H 0 5.488 -2.797 1.238 +PV5 H15 H15 H H 0 4.638 -2.864 -0.098 +PV5 H8 H8 H H 0 2.776 -2.677 1.085 +PV5 H16 H16 H H 0 3.626 -2.595 2.418 +PV5 H9 H9 H H 0 0.248 -2.216 2.082 +PV5 H10 H10 H H 0 -5.689 3.500 -1.555 +PV5 H11 H11 H H 0 -5.536 3.067 -3.801 +PV5 H12 H12 H H 0 -2.866 -0.218 -4.496 +PV5 H13 H13 H H 0 -2.330 -0.782 -3.138 +PV5 H14 H14 H H 0 -1.601 0.438 -3.813 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PV5 C1 C[6a](C[6a]C[6a]C[6])(N[6a]C[6a])(CH3){2|H<1>,3|C<3>} +PV5 C2 C[6a](C[6]C[5a,6]C[6])(C[6a]C[6a]H)(C[6a]N[6a]C){1|C<3>,1|N<3>,2|H<1>,2|N<2>} +PV5 C3 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +PV5 N6 N(CC[6a]) +PV5 C7 C[6](C[6]C[5a,6]C[6a])(N[6]C[6])(H){1|N<2>,2|C<3>,2|N<3>} +PV5 C8 C[6](N[5a,6]C[5a,6]C[5a])(N[6]C[6])(NCH){1|C<3>,2|H<1>,2|N<2>} +PV5 C9 C[5a,6](N[5a,6]C[5a]C[6])(C[6]C[6a]C[6])(N[5a]N[5a]){1|N<2>,1|N<3>,2|C<3>,2|H<1>} +PV5 C10 C[5a](N[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H){1|C<3>,1|N<2>,1|N<3>} +PV5 C11 C(C[6a]C[5,6a]C[6a])(NC[6]H)(H)2 +PV5 C12 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]F)(CHHN){1|C<3>,1|C<4>,1|O<2>,3|H<1>} +PV5 C13 C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]H)(F){1|C<2>,1|C<3>,1|C<4>} +PV5 C14 C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]F)(H){1|C<3>,1|C<4>,1|O<2>} +PV5 C15 C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(CN){1|C<3>,1|F<1>,2|C<4>} +PV5 C16 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(O[5]C[5]){1|C<3>,1|C<4>,5|H<1>} +PV5 C19 C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(H)2{2|C<3>} +PV5 C20 C(C[6a]C[5,6a]C[6a])(N) +PV5 F F(C[6a]C[6a]2) +PV5 O O[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH){1|C<2>,2|C<3>,2|H<1>} +PV5 C18 C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(H)2{1|C<4>,2|C<3>} +PV5 C17 C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]C)(C[5]C[5]HH){1|C<2>,1|C<3>,1|F<1>,2|H<1>} +PV5 N5 N(C[6]N[5a,6]N[6])(CC[6a]HH)(H) +PV5 N1 N[6](C[6]N[5a,6]N)(C[6]C[6]H){3|C<3>} +PV5 N2 N[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]H)(C[6]N[6]N){2|C<3>} +PV5 N4 N[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6]){2|C<3>} +PV5 N3 N[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a]){1|H<1>,3|C<3>} +PV5 C6 C[6](C[5a,6]N[5a,6]N[5a])(C[6a]C[6a]2)(C[6]N[6]H){1|C<4>,1|H<1>,2|N<2>,3|C<3>} +PV5 C4 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){2|C<3>} +PV5 C5 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +PV5 N N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|H<1>,2|C<3>} +PV5 C C(C[6a]C[6a]N[6a])(H)3 +PV5 H1 H(C[6a]C[6a]2) +PV5 H2 H(C[6]C[6]N[6]) +PV5 H3 H(C[5a]N[5a,6]N[5a]) +PV5 H4 H(CC[6a]HN) +PV5 H5 H(CC[6a]HN) +PV5 H6 H(C[6a]C[6a]2) +PV5 H7 H(C[5]C[5]O[5]H) +PV5 H15 H(C[5]C[5]O[5]H) +PV5 H8 H(C[5]C[5,6a]C[5]H) +PV5 H16 H(C[5]C[5,6a]C[5]H) +PV5 H9 H(NC[6]C) +PV5 H10 H(C[6a]C[6a]2) +PV5 H11 H(C[6a]C[6a]N[6a]) +PV5 H12 H(CC[6a]HH) +PV5 H13 H(CC[6a]HH) +PV5 H14 H(CC[6a]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PV5 N6 C20 TRIPLE n 1.149 0.0200 1.149 0.0200 -PV5 C15 C20 SINGLE n 1.439 0.0100 1.439 0.0100 -PV5 C3 C4 DOUBLE y 1.386 0.0100 1.386 0.0100 -PV5 C4 C5 SINGLE y 1.374 0.0152 1.374 0.0152 -PV5 C2 C3 SINGLE y 1.391 0.0100 1.391 0.0100 -PV5 C14 C15 SINGLE y 1.391 0.0136 1.391 0.0136 -PV5 C13 C14 DOUBLE y 1.375 0.0112 1.375 0.0112 -PV5 N4 N3 SINGLE y 1.398 0.0143 1.398 0.0143 -PV5 C10 N4 DOUBLE y 1.302 0.0108 1.302 0.0108 -PV5 C5 N DOUBLE y 1.328 0.0100 1.328 0.0100 -PV5 C9 N3 DOUBLE y 1.342 0.0200 1.342 0.0200 -PV5 C15 C16 DOUBLE y 1.395 0.0199 1.395 0.0199 -PV5 C13 F SINGLE n 1.348 0.0100 1.348 0.0100 -PV5 C10 N2 SINGLE y 1.365 0.0136 1.365 0.0136 -PV5 C9 N2 SINGLE y 1.376 0.0112 1.376 0.0112 -PV5 C9 C6 SINGLE y 1.409 0.0200 1.409 0.0200 -PV5 C2 C6 SINGLE n 1.486 0.0100 1.486 0.0100 -PV5 C1 C2 DOUBLE y 1.405 0.0169 1.405 0.0169 -PV5 C12 C13 SINGLE y 1.390 0.0128 1.390 0.0128 -PV5 C1 N SINGLE y 1.344 0.0108 1.344 0.0108 -PV5 C8 N2 SINGLE y 1.400 0.0200 1.400 0.0200 -PV5 C7 C6 DOUBLE y 1.410 0.0200 1.410 0.0200 -PV5 C1 C SINGLE n 1.502 0.0100 1.502 0.0100 -PV5 C16 O SINGLE n 1.375 0.0100 1.375 0.0100 -PV5 C16 C17 SINGLE y 1.382 0.0100 1.382 0.0100 -PV5 C19 O SINGLE n 1.466 0.0200 1.466 0.0200 -PV5 C7 N1 SINGLE y 1.336 0.0165 1.336 0.0165 -PV5 C8 N5 SINGLE n 1.327 0.0195 1.327 0.0195 -PV5 C8 N1 DOUBLE y 1.337 0.0162 1.337 0.0162 -PV5 C12 C17 DOUBLE y 1.394 0.0124 1.394 0.0124 -PV5 C11 C12 SINGLE n 1.510 0.0100 1.510 0.0100 -PV5 C18 C17 SINGLE n 1.501 0.0113 1.501 0.0113 -PV5 C11 N5 SINGLE n 1.451 0.0119 1.451 0.0119 -PV5 C19 C18 SINGLE n 1.522 0.0144 1.522 0.0144 -PV5 C3 H1 SINGLE n 1.082 0.0130 0.938 0.0103 -PV5 C7 H2 SINGLE n 1.082 0.0130 0.937 0.0100 -PV5 C10 H3 SINGLE n 1.082 0.0130 0.942 0.0200 -PV5 C11 H4 SINGLE n 1.089 0.0100 0.981 0.0161 -PV5 C11 H5 SINGLE n 1.089 0.0100 0.981 0.0161 -PV5 C14 H6 SINGLE n 1.082 0.0130 0.942 0.0168 -PV5 C19 H7 SINGLE n 1.089 0.0100 0.970 0.0100 -PV5 C19 H15 SINGLE n 1.089 0.0100 0.970 0.0100 -PV5 C18 H8 SINGLE n 1.089 0.0100 0.970 0.0100 -PV5 C18 H16 SINGLE n 1.089 0.0100 0.970 0.0100 -PV5 N5 H9 SINGLE n 1.016 0.0100 0.867 0.0200 -PV5 C4 H10 SINGLE n 1.082 0.0130 0.942 0.0155 -PV5 C5 H11 SINGLE n 1.082 0.0130 0.943 0.0162 -PV5 C H12 SINGLE n 1.089 0.0100 0.971 0.0138 -PV5 C H13 SINGLE n 1.089 0.0100 0.971 0.0138 -PV5 C H14 SINGLE n 1.089 0.0100 0.971 0.0138 +PV5 N6 C20 TRIPLE n 1.139 0.0127 1.139 0.0127 +PV5 C15 C20 SINGLE n 1.439 0.0136 1.439 0.0136 +PV5 C3 C4 DOUBLE y 1.383 0.0100 1.383 0.0100 +PV5 C4 C5 SINGLE y 1.373 0.0197 1.373 0.0197 +PV5 C2 C3 SINGLE y 1.402 0.0143 1.402 0.0143 +PV5 C14 C15 SINGLE y 1.390 0.0151 1.390 0.0151 +PV5 C13 C14 DOUBLE y 1.381 0.0125 1.381 0.0125 +PV5 N4 N3 SINGLE y 1.363 0.0200 1.363 0.0200 +PV5 C10 N4 DOUBLE y 1.315 0.0200 1.315 0.0200 +PV5 C5 N DOUBLE y 1.334 0.0100 1.334 0.0100 +PV5 C9 N3 DOUBLE y 1.355 0.0116 1.355 0.0116 +PV5 C15 C16 DOUBLE y 1.403 0.0153 1.403 0.0153 +PV5 C13 F SINGLE n 1.350 0.0104 1.350 0.0104 +PV5 C10 N2 SINGLE y 1.377 0.0100 1.377 0.0100 +PV5 C9 N2 SINGLE y 1.385 0.0111 1.385 0.0111 +PV5 C9 C6 SINGLE n 1.428 0.0200 1.428 0.0200 +PV5 C2 C6 SINGLE n 1.485 0.0129 1.485 0.0129 +PV5 C1 C2 DOUBLE y 1.401 0.0155 1.401 0.0155 +PV5 C12 C13 SINGLE y 1.385 0.0118 1.385 0.0118 +PV5 C1 N SINGLE y 1.334 0.0100 1.334 0.0100 +PV5 C8 N2 SINGLE n 1.391 0.0181 1.391 0.0181 +PV5 C7 C6 DOUBLE n 1.402 0.0200 1.402 0.0200 +PV5 C1 C SINGLE n 1.500 0.0100 1.500 0.0100 +PV5 C16 O SINGLE n 1.367 0.0130 1.367 0.0130 +PV5 C16 C17 SINGLE y 1.382 0.0200 1.382 0.0200 +PV5 C19 O SINGLE n 1.460 0.0164 1.460 0.0164 +PV5 C7 N1 SINGLE n 1.327 0.0129 1.327 0.0129 +PV5 C8 N5 SINGLE n 1.327 0.0100 1.327 0.0100 +PV5 C8 N1 DOUBLE n 1.345 0.0200 1.345 0.0200 +PV5 C12 C17 DOUBLE y 1.398 0.0100 1.398 0.0100 +PV5 C11 C12 SINGLE n 1.511 0.0120 1.511 0.0120 +PV5 C18 C17 SINGLE n 1.504 0.0100 1.504 0.0100 +PV5 C11 N5 SINGLE n 1.455 0.0100 1.455 0.0100 +PV5 C19 C18 SINGLE n 1.524 0.0175 1.524 0.0175 +PV5 C3 H1 SINGLE n 1.085 0.0150 0.938 0.0100 +PV5 C7 H2 SINGLE n 1.085 0.0150 0.940 0.0148 +PV5 C10 H3 SINGLE n 1.085 0.0150 0.936 0.0112 +PV5 C11 H4 SINGLE n 1.092 0.0100 0.981 0.0141 +PV5 C11 H5 SINGLE n 1.092 0.0100 0.981 0.0141 +PV5 C14 H6 SINGLE n 1.085 0.0150 0.943 0.0169 +PV5 C19 H7 SINGLE n 1.092 0.0100 0.976 0.0100 +PV5 C19 H15 SINGLE n 1.092 0.0100 0.976 0.0100 +PV5 C18 H8 SINGLE n 1.092 0.0100 0.970 0.0100 +PV5 C18 H16 SINGLE n 1.092 0.0100 0.970 0.0100 +PV5 N5 H9 SINGLE n 1.013 0.0120 0.870 0.0200 +PV5 C4 H10 SINGLE n 1.085 0.0150 0.941 0.0160 +PV5 C5 H11 SINGLE n 1.085 0.0150 0.943 0.0157 +PV5 C H12 SINGLE n 1.092 0.0100 0.969 0.0191 +PV5 C H13 SINGLE n 1.092 0.0100 0.969 0.0191 +PV5 C H14 SINGLE n 1.092 0.0100 0.969 0.0191 loop_ _chem_comp_angle.comp_id @@ -134,90 +186,90 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PV5 C2 C1 N 120.825 1.50 -PV5 C2 C1 C 122.576 1.50 -PV5 N C1 C 116.600 1.50 -PV5 C3 C2 C6 120.552 1.61 -PV5 C3 C2 C1 118.749 1.50 -PV5 C6 C2 C1 120.699 1.71 -PV5 C4 C3 C2 120.204 1.50 -PV5 C4 C3 H1 120.243 1.50 -PV5 C2 C3 H1 119.552 1.50 -PV5 C6 C7 N1 122.549 1.50 -PV5 C6 C7 H2 118.824 1.50 -PV5 N1 C7 H2 118.627 1.50 -PV5 N2 C8 N5 119.992 3.00 -PV5 N2 C8 N1 120.000 3.00 -PV5 N5 C8 N1 120.025 1.50 -PV5 N3 C9 N2 110.467 1.50 -PV5 N3 C9 C6 129.516 2.11 -PV5 N2 C9 C6 120.017 1.50 -PV5 N4 C10 N2 110.185 1.50 -PV5 N4 C10 H3 125.195 1.50 -PV5 N2 C10 H3 124.620 1.50 -PV5 C12 C11 N5 113.601 1.88 -PV5 C12 C11 H4 108.456 1.50 -PV5 C12 C11 H5 108.456 1.50 -PV5 N5 C11 H4 108.796 1.50 -PV5 N5 C11 H5 108.796 1.50 -PV5 H4 C11 H5 107.838 1.50 -PV5 C13 C12 C17 118.526 1.50 -PV5 C13 C12 C11 119.881 1.50 -PV5 C17 C12 C11 121.592 1.93 -PV5 C14 C13 F 118.957 1.50 -PV5 C14 C13 C12 120.612 1.50 -PV5 F C13 C12 120.431 1.50 -PV5 C15 C14 C13 120.187 1.50 -PV5 C15 C14 H6 118.947 1.50 -PV5 C13 C14 H6 120.866 1.50 -PV5 C20 C15 C14 119.389 3.00 -PV5 C20 C15 C16 121.686 2.02 -PV5 C14 C15 C16 118.925 1.69 -PV5 C15 C16 O 125.755 2.09 -PV5 C15 C16 C17 121.349 1.50 -PV5 O C16 C17 112.897 1.50 -PV5 O C19 C18 107.601 1.50 -PV5 O C19 H7 110.121 1.50 -PV5 O C19 H15 110.121 1.50 -PV5 C18 C19 H7 110.249 1.50 -PV5 C18 C19 H15 110.249 1.50 -PV5 H7 C19 H15 108.844 1.50 -PV5 N6 C20 C15 177.968 1.50 -PV5 C16 O C19 106.939 1.50 -PV5 C17 C18 C19 101.894 1.50 -PV5 C17 C18 H8 111.158 1.50 -PV5 C17 C18 H16 111.158 1.50 -PV5 C19 C18 H8 111.403 1.50 -PV5 C19 C18 H16 111.403 1.50 -PV5 H8 C18 H16 109.296 1.50 -PV5 C16 C17 C12 120.401 1.50 -PV5 C16 C17 C18 109.692 1.50 -PV5 C12 C17 C18 129.906 1.50 -PV5 C8 N5 C11 123.102 1.50 -PV5 C8 N5 H9 118.898 2.09 -PV5 C11 N5 H9 117.999 1.50 -PV5 C7 N1 C8 117.190 1.50 -PV5 C10 N2 C9 107.156 1.50 -PV5 C10 N2 C8 125.931 2.87 -PV5 C9 N2 C8 109.471 3.00 -PV5 N3 N4 C10 107.443 1.50 -PV5 N4 N3 C9 108.127 1.50 -PV5 C9 C6 C2 119.994 1.50 -PV5 C9 C6 C7 118.187 1.50 -PV5 C2 C6 C7 121.819 2.22 -PV5 C3 C4 C5 118.697 1.50 -PV5 C3 C4 H10 120.523 1.50 -PV5 C5 C4 H10 120.780 1.50 -PV5 C4 C5 N 123.542 1.50 -PV5 C4 C5 H11 118.476 1.50 -PV5 N C5 H11 117.981 1.50 -PV5 C5 N C1 117.982 1.50 -PV5 C1 C H12 109.614 1.50 -PV5 C1 C H13 109.614 1.50 -PV5 C1 C H14 109.614 1.50 -PV5 H12 C H13 109.339 1.66 -PV5 H12 C H14 109.339 1.66 -PV5 H13 C H14 109.339 1.66 +PV5 C2 C1 N 120.978 1.76 +PV5 C2 C1 C 122.576 3.00 +PV5 N C1 C 116.446 1.50 +PV5 C3 C2 C6 120.359 1.50 +PV5 C3 C2 C1 118.684 1.50 +PV5 C6 C2 C1 120.957 3.00 +PV5 C4 C3 C2 120.151 1.50 +PV5 C4 C3 H1 120.265 1.50 +PV5 C2 C3 H1 119.584 1.50 +PV5 C6 C7 N1 121.100 3.00 +PV5 C6 C7 H2 119.540 3.00 +PV5 N1 C7 H2 119.361 1.50 +PV5 N2 C8 N5 117.742 3.00 +PV5 N2 C8 N1 119.915 3.00 +PV5 N5 C8 N1 122.343 2.95 +PV5 N3 C9 N2 108.689 3.00 +PV5 N3 C9 C6 131.202 3.00 +PV5 N2 C9 C6 120.108 1.50 +PV5 N4 C10 N2 108.379 2.69 +PV5 N4 C10 H3 126.229 1.67 +PV5 N2 C10 H3 125.392 1.50 +PV5 C12 C11 N5 113.130 3.00 +PV5 C12 C11 H4 108.646 1.50 +PV5 C12 C11 H5 108.646 1.50 +PV5 N5 C11 H4 109.004 1.50 +PV5 N5 C11 H5 109.004 1.50 +PV5 H4 C11 H5 107.846 1.50 +PV5 C13 C12 C17 118.559 1.50 +PV5 C13 C12 C11 119.861 2.17 +PV5 C17 C12 C11 121.580 3.00 +PV5 C14 C13 F 118.917 1.50 +PV5 C14 C13 C12 120.571 1.50 +PV5 F C13 C12 120.513 1.50 +PV5 C15 C14 C13 120.130 1.61 +PV5 C15 C14 H6 119.235 1.50 +PV5 C13 C14 H6 120.635 1.50 +PV5 C20 C15 C14 120.597 3.00 +PV5 C20 C15 C16 120.701 1.83 +PV5 C14 C15 C16 118.702 1.99 +PV5 C15 C16 O 125.561 3.00 +PV5 C15 C16 C17 121.565 1.95 +PV5 O C16 C17 112.874 1.50 +PV5 O C19 C18 107.642 1.50 +PV5 O C19 H7 110.141 1.50 +PV5 O C19 H15 110.141 1.50 +PV5 C18 C19 H7 110.201 1.50 +PV5 C18 C19 H15 110.201 1.50 +PV5 H7 C19 H15 108.721 1.50 +PV5 N6 C20 C15 180.000 3.00 +PV5 C16 O C19 106.761 1.50 +PV5 C17 C18 C19 101.909 1.50 +PV5 C17 C18 H8 111.091 1.50 +PV5 C17 C18 H16 111.091 1.50 +PV5 C19 C18 H8 111.387 1.50 +PV5 C19 C18 H16 111.387 1.50 +PV5 H8 C18 H16 109.263 1.50 +PV5 C16 C17 C12 120.473 1.50 +PV5 C16 C17 C18 109.615 1.50 +PV5 C12 C17 C18 129.912 1.94 +PV5 C8 N5 C11 123.232 1.64 +PV5 C8 N5 H9 118.856 3.00 +PV5 C11 N5 H9 117.912 3.00 +PV5 C7 N1 C8 118.703 2.59 +PV5 C10 N2 C9 107.669 2.73 +PV5 C10 N2 C8 131.602 3.00 +PV5 C9 N2 C8 120.729 3.00 +PV5 N3 N4 C10 107.508 2.11 +PV5 N4 N3 C9 107.755 1.50 +PV5 C9 C6 C2 117.848 2.35 +PV5 C9 C6 C7 119.445 2.90 +PV5 C2 C6 C7 122.707 3.00 +PV5 C3 C4 C5 118.730 1.50 +PV5 C3 C4 H10 120.517 1.50 +PV5 C5 C4 H10 120.753 1.50 +PV5 C4 C5 N 123.506 1.50 +PV5 C4 C5 H11 118.516 1.50 +PV5 N C5 H11 117.978 1.50 +PV5 C5 N C1 117.951 1.50 +PV5 C1 C H12 109.588 1.50 +PV5 C1 C H13 109.588 1.50 +PV5 C1 C H14 109.588 1.50 +PV5 H12 C H13 109.327 3.00 +PV5 H12 C H14 109.327 3.00 +PV5 H13 C H14 109.327 3.00 loop_ _chem_comp_tor.comp_id @@ -229,84 +281,124 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PV5 const_32 C C1 C2 C3 180.000 10.0 2 -PV5 const_53 C C1 N C5 180.000 10.0 2 -PV5 sp2_sp3_7 C2 C1 C H12 150.000 10.0 6 -PV5 const_16 F C13 C14 C15 180.000 10.0 2 -PV5 const_19 C13 C14 C15 C20 180.000 10.0 2 -PV5 const_25 C20 C15 C16 O 0.000 10.0 2 -PV5 other_tor_1 N6 C20 C15 C14 90.000 10.0 1 -PV5 sp2_sp2_2 C15 C16 O C19 180.000 5.0 2 -PV5 const_26 C15 C16 C17 C12 0.000 10.0 2 -PV5 sp3_sp3_1 C18 C19 O C16 -60.000 10.0 3 -PV5 sp3_sp3_4 C17 C18 C19 O 60.000 10.0 3 -PV5 sp2_sp3_1 C16 C17 C18 C19 0.000 10.0 6 -PV5 const_36 C6 C2 C3 C4 180.000 10.0 2 -PV5 sp2_sp2_17 C3 C2 C6 C9 180.000 5.0 2 -PV5 const_sp2_sp2_3 C9 N3 N4 C10 0.000 5.0 2 -PV5 const_42 C3 C4 C5 N 0.000 10.0 2 -PV5 const_46 C4 C5 N C1 0.000 10.0 2 -PV5 const_38 C2 C3 C4 C5 0.000 10.0 2 -PV5 sp2_sp2_21 C6 C7 N1 C8 0.000 5.0 2 -PV5 sp2_sp2_3 C9 C6 C7 N1 0.000 5.0 2 -PV5 sp2_sp2_23 N2 C8 N5 C11 180.000 5.0 2 -PV5 sp2_sp2_16 N5 C8 N1 C7 180.000 5.0 2 -PV5 sp2_sp2_14 N5 C8 N2 C10 0.000 5.0 2 -PV5 const_48 N3 C9 N2 C10 0.000 10.0 2 -PV5 const_sp2_sp2_1 N2 C9 N3 N4 0.000 5.0 2 -PV5 sp2_sp2_10 C2 C6 C9 N3 0.000 5.0 2 -PV5 const_sp2_sp2_6 N4 C10 N2 C9 0.000 5.0 2 -PV5 const_sp2_sp2_4 N2 C10 N4 N3 0.000 5.0 2 -PV5 sp2_sp3_20 C8 N5 C11 C12 120.000 10.0 6 -PV5 sp2_sp3_14 C13 C12 C11 N5 -90.000 10.0 6 -PV5 const_13 C11 C12 C13 F 0.000 10.0 2 -PV5 const_56 C11 C12 C17 C16 180.000 10.0 2 +PV5 const_0 C C1 C2 C3 180.000 0.0 1 +PV5 const_1 C C1 N C5 180.000 0.0 1 +PV5 sp2_sp3_1 C2 C1 C H12 150.000 20.0 6 +PV5 const_2 F C13 C14 C15 180.000 0.0 1 +PV5 const_3 C13 C14 C15 C20 180.000 0.0 1 +PV5 const_4 C20 C15 C16 O 0.000 0.0 1 +PV5 sp2_sp2_1 C15 C16 O C19 180.000 5.0 1 +PV5 const_5 C15 C16 C17 C12 0.000 0.0 1 +PV5 sp2_sp3_2 C18 C19 O C16 -60.000 20.0 3 +PV5 sp3_sp3_1 C17 C18 C19 O 60.000 10.0 3 +PV5 sp2_sp3_3 C16 C17 C18 C19 0.000 20.0 6 +PV5 const_6 C6 C2 C3 C4 180.000 0.0 1 +PV5 sp2_sp2_2 C3 C2 C6 C9 180.000 5.0 2 +PV5 const_7 C9 N3 N4 C10 0.000 0.0 1 +PV5 const_8 C3 C4 C5 N 0.000 0.0 1 +PV5 const_9 C4 C5 N C1 0.000 0.0 1 +PV5 const_10 C2 C3 C4 C5 0.000 0.0 1 +PV5 sp2_sp2_3 C6 C7 N1 C8 0.000 5.0 1 +PV5 sp2_sp2_4 C9 C6 C7 N1 0.000 5.0 1 +PV5 sp2_sp2_5 N2 C8 N5 C11 180.000 5.0 2 +PV5 sp2_sp2_6 N5 C8 N1 C7 180.000 5.0 1 +PV5 sp2_sp2_7 N5 C8 N2 C10 0.000 5.0 1 +PV5 const_11 N3 C9 N2 C10 0.000 0.0 1 +PV5 const_12 N2 C9 N3 N4 0.000 0.0 1 +PV5 sp2_sp2_8 C2 C6 C9 N3 0.000 5.0 1 +PV5 const_13 N4 C10 N2 C9 0.000 0.0 1 +PV5 const_14 N2 C10 N4 N3 0.000 0.0 1 +PV5 sp2_sp3_4 C8 N5 C11 C12 120.000 20.0 6 +PV5 sp2_sp3_5 C13 C12 C11 N5 -90.000 20.0 6 +PV5 const_15 C11 C12 C13 F 0.000 0.0 1 +PV5 const_16 C11 C12 C17 C16 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PV5 plan-1 C10 0.020 -PV5 plan-1 C2 0.020 -PV5 plan-1 C6 0.020 -PV5 plan-1 C7 0.020 -PV5 plan-1 C8 0.020 -PV5 plan-1 C9 0.020 -PV5 plan-1 H2 0.020 -PV5 plan-1 H3 0.020 -PV5 plan-1 N1 0.020 -PV5 plan-1 N2 0.020 -PV5 plan-1 N3 0.020 -PV5 plan-1 N4 0.020 -PV5 plan-1 N5 0.020 -PV5 plan-2 C 0.020 -PV5 plan-2 C1 0.020 -PV5 plan-2 C2 0.020 -PV5 plan-2 C3 0.020 -PV5 plan-2 C4 0.020 -PV5 plan-2 C5 0.020 -PV5 plan-2 C6 0.020 -PV5 plan-2 H1 0.020 -PV5 plan-2 H10 0.020 -PV5 plan-2 H11 0.020 -PV5 plan-2 N 0.020 -PV5 plan-3 C11 0.020 -PV5 plan-3 C12 0.020 -PV5 plan-3 C13 0.020 -PV5 plan-3 C14 0.020 -PV5 plan-3 C15 0.020 -PV5 plan-3 C16 0.020 -PV5 plan-3 C17 0.020 -PV5 plan-3 C18 0.020 -PV5 plan-3 C20 0.020 -PV5 plan-3 F 0.020 -PV5 plan-3 H6 0.020 -PV5 plan-3 O 0.020 -PV5 plan-4 C11 0.020 -PV5 plan-4 C8 0.020 -PV5 plan-4 H9 0.020 -PV5 plan-4 N5 0.020 +PV5 plan-1 C 0.020 +PV5 plan-1 C1 0.020 +PV5 plan-1 C2 0.020 +PV5 plan-1 C3 0.020 +PV5 plan-1 C4 0.020 +PV5 plan-1 C5 0.020 +PV5 plan-1 C6 0.020 +PV5 plan-1 H1 0.020 +PV5 plan-1 H10 0.020 +PV5 plan-1 H11 0.020 +PV5 plan-1 N 0.020 +PV5 plan-2 C11 0.020 +PV5 plan-2 C12 0.020 +PV5 plan-2 C13 0.020 +PV5 plan-2 C14 0.020 +PV5 plan-2 C15 0.020 +PV5 plan-2 C16 0.020 +PV5 plan-2 C17 0.020 +PV5 plan-2 C18 0.020 +PV5 plan-2 C20 0.020 +PV5 plan-2 F 0.020 +PV5 plan-2 H6 0.020 +PV5 plan-2 O 0.020 +PV5 plan-3 C10 0.020 +PV5 plan-3 C6 0.020 +PV5 plan-3 C8 0.020 +PV5 plan-3 C9 0.020 +PV5 plan-3 H3 0.020 +PV5 plan-3 N2 0.020 +PV5 plan-3 N3 0.020 +PV5 plan-3 N4 0.020 +PV5 plan-4 C6 0.020 +PV5 plan-4 C7 0.020 +PV5 plan-4 H2 0.020 +PV5 plan-4 N1 0.020 +PV5 plan-5 C8 0.020 +PV5 plan-5 N1 0.020 +PV5 plan-5 N2 0.020 +PV5 plan-5 N5 0.020 +PV5 plan-6 C11 0.020 +PV5 plan-6 C8 0.020 +PV5 plan-6 H9 0.020 +PV5 plan-6 N5 0.020 +PV5 plan-7 C2 0.020 +PV5 plan-7 C6 0.020 +PV5 plan-7 C7 0.020 +PV5 plan-7 C9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PV5 ring-1 C1 YES +PV5 ring-1 C2 YES +PV5 ring-1 C3 YES +PV5 ring-1 C4 YES +PV5 ring-1 C5 YES +PV5 ring-1 N YES +PV5 ring-2 C12 YES +PV5 ring-2 C13 YES +PV5 ring-2 C14 YES +PV5 ring-2 C15 YES +PV5 ring-2 C16 YES +PV5 ring-2 C17 YES +PV5 ring-3 C16 NO +PV5 ring-3 C19 NO +PV5 ring-3 O NO +PV5 ring-3 C18 NO +PV5 ring-3 C17 NO +PV5 ring-4 C7 NO +PV5 ring-4 C8 NO +PV5 ring-4 C9 NO +PV5 ring-4 N1 NO +PV5 ring-4 N2 NO +PV5 ring-4 C6 NO +PV5 ring-5 C9 YES +PV5 ring-5 C10 YES +PV5 ring-5 N2 YES +PV5 ring-5 N4 YES +PV5 ring-5 N3 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -314,19 +406,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -PV5 InChI InChI 1.03 InChI=1S/C21H16FN7O/c1-12-14(3-2-5-24-12)17-10-26-21(29-11-27-28-20(17)29)25-9-16-15-4-6-30-19(15)13(8-23)7-18(16)22/h2-3,5,7,10-11H,4,6,9H2,1H3,(H,25,26) -PV5 InChIKey InChI 1.03 HTLKMVIYVDETDN-UHFFFAOYSA-N -PV5 SMILES_CANONICAL CACTVS 3.385 Cc1ncccc1c2cnc(NCc3c(F)cc(C#N)c4OCCc34)n5cnnc25 -PV5 SMILES CACTVS 3.385 Cc1ncccc1c2cnc(NCc3c(F)cc(C#N)c4OCCc34)n5cnnc25 -PV5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1c(cccn1)c2cnc(n3c2nnc3)NCc4c(cc(c5c4CCO5)C#N)F -PV5 SMILES "OpenEye OEToolkits" 2.0.7 Cc1c(cccn1)c2cnc(n3c2nnc3)NCc4c(cc(c5c4CCO5)C#N)F +PV5 InChI InChI 1.03 "InChI=1S/C21H16FN7O/c1-12-14(3-2-5-24-12)17-10-26-21(29-11-27-28-20(17)29)25-9-16-15-4-6-30-19(15)13(8-23)7-18(16)22/h2-3,5,7,10-11H,4,6,9H2,1H3,(H,25,26)" +PV5 InChIKey InChI 1.03 HTLKMVIYVDETDN-UHFFFAOYSA-N +PV5 SMILES_CANONICAL CACTVS 3.385 "Cc1ncccc1c2cnc(NCc3c(F)cc(C#N)c4OCCc34)n5cnnc25" +PV5 SMILES CACTVS 3.385 "Cc1ncccc1c2cnc(NCc3c(F)cc(C#N)c4OCCc34)n5cnnc25" +PV5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cccn1)c2cnc(n3c2nnc3)NCc4c(cc(c5c4CCO5)C#N)F" +PV5 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(cccn1)c2cnc(n3c2nnc3)NCc4c(cc(c5c4CCO5)C#N)F" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -PV5 acedrg 243 "dictionary generator" -PV5 acedrg_database 11 "data source" -PV5 rdkit 2017.03.2 "Chemoinformatics tool" -PV5 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PV5 acedrg 326 "dictionary generator" +PV5 acedrg_database 12 "data source" +PV5 rdkit 2023.03.3 "Chemoinformatics tool" +PV5 servalcat 0.4.120 'optimization tool' diff --git a/p/PWJ.cif b/p/PWJ.cif index 770baf090..16ffaefc6 100644 --- a/p/PWJ.cif +++ b/p/PWJ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,68 +7,94 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PWJ PWJ 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-7-carbonitrile NON-POLYMER 19 16 . -# +PWJ PWJ "8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-7-carbonitrile" NON-POLYMER 19 16 . + data_comp_PWJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PWJ N1 N NR5 0 -3.633 2.261 3.291 -PWJ C4 C CR16 0 -3.510 3.569 2.872 -PWJ C5 C CR6 0 -2.515 4.368 3.342 -PWJ C6 C CT 0 -2.402 5.793 2.868 -PWJ C7 C CR6 0 -1.596 3.835 4.279 -PWJ C8 C CSP 0 -0.523 4.641 4.808 -PWJ N N NRD5 0 -3.064 0.442 4.460 -PWJ C C CR6 0 -1.703 2.510 4.718 -PWJ C1 C CR56 0 -2.747 1.710 4.209 -PWJ C2 C CR15 0 -4.171 0.186 3.686 -PWJ C3 C CR15 0 -4.539 1.279 2.964 -PWJ F F F 0 -3.338 6.145 1.989 -PWJ F1 F F 0 -2.502 6.677 3.857 -PWJ F2 F F 0 -1.244 6.047 2.265 -PWJ N2 N NSP 0 0.347 5.286 5.192 -PWJ CL CL CL 0 -0.571 1.864 5.868 -PWJ H1 H H 0 -4.128 3.905 2.250 -PWJ H2 H H 0 -4.613 -0.659 3.670 -PWJ H3 H H 0 -5.262 1.359 2.361 +PWJ N1 N1 N NH0 0 1.191 -0.637 0.077 +PWJ C4 C1 C CR16 0 -0.106 -1.098 0.106 +PWJ C5 C2 C CR6 0 -1.191 -0.275 0.009 +PWJ C6 C3 C CT 0 -2.594 -0.844 0.048 +PWJ C7 C4 C CR6 0 -0.952 1.121 -0.128 +PWJ C8 C5 C CSP 0 -2.028 2.077 -0.239 +PWJ N N2 N N20 0 2.772 0.914 -0.058 +PWJ C C6 C CR6 0 0.369 1.635 -0.162 +PWJ C1 C7 C CR56 0 1.474 0.705 -0.054 +PWJ C2 C8 C CR15 0 3.350 -0.335 0.075 +PWJ C3 C9 C CR15 0 2.402 -1.294 0.159 +PWJ F F1 F F 0 -2.693 -2.163 0.179 +PWJ F1 F2 F F 0 -3.285 -0.582 -1.053 +PWJ F2 F3 F F 0 -3.313 -0.369 1.056 +PWJ N2 N3 N NSP 0 -2.882 2.834 -0.326 +PWJ CL CL1 CL CL 0 0.700 3.318 -0.328 +PWJ H1 H1 H H 0 -0.224 -2.016 0.197 +PWJ H2 H2 H H 0 4.279 -0.487 0.103 +PWJ H3 H3 H H 0 2.525 -2.219 0.254 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PWJ N1 N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]H){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>} +PWJ C4 C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]C)(H){1|C<2>,1|H<1>,1|N<2>,2|C<3>} +PWJ C5 C[6](C[6]N[5a,6]H)(C[6]C[6]C)(CF3){1|Cl<1>,2|C<3>} +PWJ C6 C(C[6]C[6]2)(F)3 +PWJ C7 C[6](C[6]C[5a,6]Cl)(C[6]C[6]C)(CN){1|H<1>,1|N<2>,1|N<3>} +PWJ C8 C(C[6]C[6]2)(N) +PWJ N N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H){1|Cl<1>,1|H<1>,2|C<3>} +PWJ C C[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]C)(Cl){1|C<4>,3|C<3>} +PWJ C1 C[5a,6](N[5a,6]C[5a]C[6])(C[6]C[6]Cl)(N[5a]C[5a]){1|C<2>,1|C<3>,3|H<1>} +PWJ C2 C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){2|C<3>} +PWJ C3 C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>} +PWJ F F(CC[6]FF) +PWJ F1 F(CC[6]FF) +PWJ F2 F(CC[6]FF) +PWJ N2 N(CC[6]) +PWJ CL Cl(C[6]C[5a,6]C[6]) +PWJ H1 H(C[6]N[5a,6]C[6]) +PWJ H2 H(C[5a]C[5a]N[5a]) +PWJ H3 H(C[5a]N[5a,6]C[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PWJ C6 F2 SINGLE n 1.329 0.0183 1.329 0.0183 -PWJ C6 F SINGLE n 1.329 0.0183 1.329 0.0183 -PWJ C5 C6 SINGLE n 1.496 0.0103 1.496 0.0103 -PWJ C6 F1 SINGLE n 1.329 0.0183 1.329 0.0183 -PWJ N1 C4 SINGLE y 1.376 0.0111 1.376 0.0111 -PWJ C4 C5 DOUBLE y 1.351 0.0100 1.351 0.0100 -PWJ N1 C3 SINGLE y 1.376 0.0100 1.376 0.0100 -PWJ C2 C3 DOUBLE y 1.361 0.0100 1.361 0.0100 -PWJ N1 C1 SINGLE y 1.388 0.0110 1.388 0.0110 -PWJ C5 C7 SINGLE y 1.403 0.0100 1.403 0.0100 -PWJ N C2 SINGLE y 1.375 0.0100 1.375 0.0100 -PWJ N C1 DOUBLE y 1.330 0.0100 1.330 0.0100 -PWJ C C1 SINGLE y 1.409 0.0100 1.409 0.0100 -PWJ C7 C DOUBLE y 1.392 0.0107 1.392 0.0107 -PWJ C7 C8 SINGLE n 1.440 0.0102 1.440 0.0102 -PWJ C CL SINGLE n 1.737 0.0113 1.737 0.0113 -PWJ C8 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -PWJ C4 H1 SINGLE n 1.082 0.0130 0.939 0.0135 -PWJ C2 H2 SINGLE n 1.082 0.0130 0.954 0.0200 -PWJ C3 H3 SINGLE n 1.082 0.0130 0.945 0.0100 +PWJ C6 F2 SINGLE n 1.328 0.0200 1.328 0.0200 +PWJ C6 F SINGLE n 1.328 0.0200 1.328 0.0200 +PWJ C5 C6 SINGLE n 1.498 0.0153 1.498 0.0153 +PWJ C6 F1 SINGLE n 1.328 0.0200 1.328 0.0200 +PWJ N1 C4 SINGLE n 1.375 0.0100 1.375 0.0100 +PWJ C4 C5 DOUBLE n 1.352 0.0118 1.352 0.0118 +PWJ N1 C3 SINGLE y 1.381 0.0132 1.381 0.0132 +PWJ C2 C3 DOUBLE y 1.350 0.0100 1.350 0.0100 +PWJ N1 C1 SINGLE y 1.383 0.0150 1.383 0.0150 +PWJ C5 C7 SINGLE n 1.385 0.0200 1.385 0.0200 +PWJ N C2 SINGLE y 1.382 0.0100 1.382 0.0100 +PWJ N C1 DOUBLE y 1.315 0.0200 1.315 0.0200 +PWJ C C1 SINGLE n 1.451 0.0200 1.451 0.0200 +PWJ C7 C DOUBLE n 1.401 0.0200 1.401 0.0200 +PWJ C7 C8 SINGLE n 1.438 0.0144 1.438 0.0144 +PWJ C CL SINGLE n 1.722 0.0147 1.722 0.0147 +PWJ C8 N2 TRIPLE n 1.144 0.0100 1.144 0.0100 +PWJ C4 H1 SINGLE n 1.085 0.0150 0.930 0.0100 +PWJ C2 H2 SINGLE n 1.085 0.0150 0.942 0.0173 +PWJ C3 H3 SINGLE n 1.085 0.0150 0.938 0.0168 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -77,38 +102,39 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PWJ C4 N1 C3 131.495 1.70 -PWJ C4 N1 C1 121.651 1.50 -PWJ C3 N1 C1 106.854 1.50 -PWJ N1 C4 C5 120.665 1.50 -PWJ N1 C4 H1 119.818 1.50 -PWJ C5 C4 H1 119.517 1.50 -PWJ C6 C5 C4 120.247 1.50 -PWJ C6 C5 C7 120.507 1.50 -PWJ C4 C5 C7 119.246 1.50 -PWJ F2 C6 F 105.974 1.50 -PWJ F2 C6 C5 112.758 1.50 -PWJ F2 C6 F1 105.974 1.50 -PWJ F C6 C5 112.758 1.50 -PWJ F C6 F1 105.974 1.50 -PWJ C5 C6 F1 112.758 1.50 -PWJ C5 C7 C 120.577 1.50 -PWJ C5 C7 C8 119.881 1.54 -PWJ C C7 C8 119.541 1.50 -PWJ C7 C8 N2 177.968 1.50 -PWJ C2 N C1 105.287 1.50 -PWJ C1 C C7 118.282 1.50 -PWJ C1 C CL 121.640 2.18 -PWJ C7 C CL 120.077 1.50 -PWJ N1 C1 N 110.135 1.50 -PWJ N1 C1 C 119.578 1.50 -PWJ N C1 C 130.288 1.50 -PWJ C3 C2 N 111.924 1.50 -PWJ C3 C2 H2 125.073 2.53 -PWJ N C2 H2 123.003 2.85 -PWJ N1 C3 C2 105.800 1.50 -PWJ N1 C3 H3 126.410 1.50 -PWJ C2 C3 H3 127.790 1.50 +PWJ C4 N1 C3 130.687 1.99 +PWJ C4 N1 C1 121.921 2.32 +PWJ C3 N1 C1 107.391 3.00 +PWJ N1 C4 C5 120.103 2.59 +PWJ N1 C4 H1 120.061 3.00 +PWJ C5 C4 H1 119.836 1.73 +PWJ C6 C5 C4 120.378 3.00 +PWJ C6 C5 C7 121.018 3.00 +PWJ C4 C5 C7 118.604 1.87 +PWJ F2 C6 F 105.790 3.00 +PWJ F2 C6 C5 112.818 2.60 +PWJ F2 C6 F1 105.790 3.00 +PWJ F C6 C5 112.818 2.60 +PWJ F C6 F1 105.790 3.00 +PWJ C5 C6 F1 112.818 2.60 +PWJ C5 C7 C 120.685 2.60 +PWJ C5 C7 C8 120.807 1.50 +PWJ C C7 C8 118.507 3.00 +PWJ C7 C8 N2 180.000 3.00 +PWJ C2 N C1 105.500 1.50 +PWJ C1 C C7 119.012 2.90 +PWJ C1 C CL 119.349 1.50 +PWJ C7 C CL 121.640 1.50 +PWJ N1 C1 N 110.417 3.00 +PWJ N1 C1 C 119.674 1.50 +PWJ N C1 C 129.908 1.50 +PWJ C3 C2 N 110.569 1.50 +PWJ C3 C2 H2 125.216 2.11 +PWJ N C2 H2 124.215 2.17 +PWJ N1 C3 C2 106.123 1.50 +PWJ N1 C3 H3 126.166 1.50 +PWJ C2 C3 H3 127.712 2.73 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -119,18 +145,18 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PWJ const_14 C5 C4 N1 C3 180.000 10.0 2 -PWJ const_sp2_sp2_2 C2 C3 N1 C4 180.000 5.0 2 -PWJ const_34 N C1 N1 C4 180.000 10.0 2 -PWJ const_18 N1 C4 C5 C6 180.000 10.0 2 -PWJ sp2_sp3_1 C4 C5 C6 F2 150.000 10.0 6 -PWJ const_24 C6 C5 C7 C8 0.000 10.0 2 -PWJ other_tor_1 N2 C8 C7 C5 90.000 10.0 1 -PWJ const_28 CL C C7 C8 0.000 10.0 2 -PWJ const_11 N1 C1 N C2 0.000 10.0 2 -PWJ const_sp2_sp2_9 C3 C2 N C1 0.000 5.0 2 -PWJ const_31 CL C C1 N1 180.000 10.0 2 -PWJ const_sp2_sp2_5 N C2 C3 N1 0.000 5.0 2 +PWJ sp2_sp2_1 C5 C4 N1 C3 180.000 5.0 1 +PWJ const_0 C2 C3 N1 C4 180.000 0.0 1 +PWJ const_1 N C1 N1 C4 180.000 0.0 1 +PWJ sp2_sp2_2 N1 C4 C5 C6 180.000 5.0 1 +PWJ sp2_sp3_1 C4 C5 C6 F2 150.000 20.0 6 +PWJ sp2_sp2_3 C6 C5 C7 C8 0.000 5.0 1 +PWJ sp2_sp2_4 CL C C7 C8 0.000 5.0 1 +PWJ const_2 N1 C1 N C2 0.000 0.0 1 +PWJ const_3 C3 C2 N C1 0.000 0.0 1 +PWJ sp2_sp2_5 CL C C1 N1 180.000 5.0 1 +PWJ const_4 N C2 C3 N1 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -139,46 +165,76 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -PWJ chir_1 C6 F2 F F1 both +PWJ chir_1 C6 F2 F F1 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PWJ plan-1 C 0.020 -PWJ plan-1 C1 0.020 -PWJ plan-1 C2 0.020 -PWJ plan-1 C3 0.020 -PWJ plan-1 C4 0.020 -PWJ plan-1 C5 0.020 -PWJ plan-1 C6 0.020 -PWJ plan-1 C7 0.020 -PWJ plan-1 C8 0.020 -PWJ plan-1 CL 0.020 -PWJ plan-1 H1 0.020 -PWJ plan-1 H2 0.020 -PWJ plan-1 H3 0.020 -PWJ plan-1 N 0.020 -PWJ plan-1 N1 0.020 +PWJ plan-1 C 0.020 +PWJ plan-1 C1 0.020 +PWJ plan-1 C2 0.020 +PWJ plan-1 C3 0.020 +PWJ plan-1 C4 0.020 +PWJ plan-1 H2 0.020 +PWJ plan-1 H3 0.020 +PWJ plan-1 N 0.020 +PWJ plan-1 N1 0.020 +PWJ plan-2 C4 0.020 +PWJ plan-2 C5 0.020 +PWJ plan-2 H1 0.020 +PWJ plan-2 N1 0.020 +PWJ plan-3 C4 0.020 +PWJ plan-3 C5 0.020 +PWJ plan-3 C6 0.020 +PWJ plan-3 C7 0.020 +PWJ plan-4 C 0.020 +PWJ plan-4 C5 0.020 +PWJ plan-4 C7 0.020 +PWJ plan-4 C8 0.020 +PWJ plan-5 C 0.020 +PWJ plan-5 C1 0.020 +PWJ plan-5 C7 0.020 +PWJ plan-5 CL 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PWJ ring-1 N1 YES +PWJ ring-1 N YES +PWJ ring-1 C1 YES +PWJ ring-1 C2 YES +PWJ ring-1 C3 YES +PWJ ring-2 N1 NO +PWJ ring-2 C4 NO +PWJ ring-2 C5 NO +PWJ ring-2 C7 NO +PWJ ring-2 C NO +PWJ ring-2 C1 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -PWJ SMILES ACDLabs 12.01 n21c(ncc1)c(c(c(c2)C(F)(F)F)C#N)Cl -PWJ InChI InChI 1.03 InChI=1S/C9H3ClF3N3/c10-7-5(3-14)6(9(11,12)13)4-16-2-1-15-8(7)16/h1-2,4H -PWJ InChIKey InChI 1.03 LZNKCWCPVGMYFS-UHFFFAOYSA-N -PWJ SMILES_CANONICAL CACTVS 3.385 FC(F)(F)c1cn2ccnc2c(Cl)c1C#N -PWJ SMILES CACTVS 3.385 FC(F)(F)c1cn2ccnc2c(Cl)c1C#N -PWJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cn2cc(c(c(c2n1)Cl)C#N)C(F)(F)F -PWJ SMILES "OpenEye OEToolkits" 2.0.6 c1cn2cc(c(c(c2n1)Cl)C#N)C(F)(F)F +PWJ SMILES ACDLabs 12.01 "n21c(ncc1)c(c(c(c2)C(F)(F)F)C#N)Cl" +PWJ InChI InChI 1.03 "InChI=1S/C9H3ClF3N3/c10-7-5(3-14)6(9(11,12)13)4-16-2-1-15-8(7)16/h1-2,4H" +PWJ InChIKey InChI 1.03 LZNKCWCPVGMYFS-UHFFFAOYSA-N +PWJ SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1cn2ccnc2c(Cl)c1C#N" +PWJ SMILES CACTVS 3.385 "FC(F)(F)c1cn2ccnc2c(Cl)c1C#N" +PWJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cn2cc(c(c(c2n1)Cl)C#N)C(F)(F)F" +PWJ SMILES "OpenEye OEToolkits" 2.0.6 "c1cn2cc(c(c(c2n1)Cl)C#N)C(F)(F)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -PWJ acedrg 243 "dictionary generator" -PWJ acedrg_database 11 "data source" -PWJ rdkit 2017.03.2 "Chemoinformatics tool" -PWJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PWJ acedrg 326 "dictionary generator" +PWJ acedrg_database 12 "data source" +PWJ rdkit 2023.03.3 "Chemoinformatics tool" +PWJ servalcat 0.4.120 'optimization tool' diff --git a/p/PWV.cif b/p/PWV.cif index 6e82e845a..cef70feaa 100644 --- a/p/PWV.cif +++ b/p/PWV.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,111 +7,158 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PWV PWV 5-{[(1S)-1-(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]amino}-1-methyl-6-oxo-1,6-dihydropyridine-2-carbonitrile NON-POLYMER 40 25 . -# +PWV PWV "5-{[(1S)-1-(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]amino}-1-methyl-6-oxo-1,6-dihydropyridine-2-carbonitrile" NON-POLYMER 40 25 . + data_comp_PWV -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PWV O1 O O 0 12.476 -2.493 20.087 -PWV C1 C CR6 0 13.012 -3.103 21.030 -PWV N1 N NR6 0 13.588 -4.314 20.794 -PWV C2 C CR66 0 14.213 -5.087 21.752 -PWV C3 C CR16 0 14.782 -6.325 21.428 -PWV C4 C CR16 0 15.400 -7.075 22.404 -PWV C5 C CR6 0 15.453 -6.593 23.713 -PWV CL1 CL CL 0 16.240 -7.564 24.923 -PWV C6 C CR16 0 14.907 -5.388 24.064 -PWV C7 C CR66 0 14.267 -4.601 23.072 -PWV C8 C CR16 0 13.673 -3.332 23.360 -PWV C9 C CR6 0 13.054 -2.587 22.384 -PWV C10 C CH1 0 12.439 -1.239 22.735 -PWV C11 C CH3 0 13.511 -0.158 22.880 -PWV N2 N NH1 0 11.635 -1.251 23.975 -PWV C12 C CR6 0 10.489 -2.034 24.181 -PWV C13 C CR16 0 9.807 -2.625 23.103 -PWV C14 C CR16 0 8.677 -3.387 23.330 -PWV C15 C CR6 0 8.190 -3.571 24.625 -PWV C16 C CSP 0 7.005 -4.373 24.804 -PWV N3 N NSP 0 6.053 -5.008 24.906 -PWV N4 N NR6 0 8.845 -2.986 25.708 -PWV C17 C CH3 0 8.321 -3.187 27.071 -PWV C18 C CR6 0 10.030 -2.187 25.516 -PWV O2 O O 0 10.587 -1.684 26.488 -PWV H1 H H 0 13.554 -4.624 19.956 -PWV H2 H H 0 14.745 -6.644 20.552 -PWV H3 H H 0 15.781 -7.902 22.191 -PWV H4 H H 0 14.957 -5.087 24.954 -PWV H5 H H 0 13.703 -2.999 24.237 -PWV H6 H H 0 11.839 -0.975 21.985 -PWV H7 H H 0 14.109 -0.388 23.612 -PWV H8 H H 0 13.088 0.698 23.066 -PWV H9 H H 0 14.022 -0.093 22.054 -PWV H16 H H 0 11.882 -0.735 24.634 -PWV H10 H H 0 10.124 -2.512 22.226 -PWV H11 H H 0 8.229 -3.785 22.603 -PWV H13 H H 0 8.868 -2.724 27.721 -PWV H14 H H 0 8.319 -4.136 27.281 -PWV H15 H H 0 7.413 -2.844 27.123 +PWV O1 O1 O O 0 12.737 -2.414 20.122 +PWV C1 C1 C CR6 0 13.237 -3.070 21.045 +PWV N1 N1 N NH1 0 13.885 -4.227 20.758 +PWV C2 C2 C CR66 0 14.482 -5.044 21.693 +PWV C3 C3 C CR16 0 15.136 -6.226 21.333 +PWV C4 C4 C CR16 0 15.717 -7.009 22.297 +PWV C5 C5 C CR6 0 15.648 -6.614 23.634 +PWV CL1 CL1 CL CL 0 16.392 -7.623 24.840 +PWV C6 C6 C CR16 0 15.016 -5.464 24.016 +PWV C7 C7 C CR66 0 14.416 -4.652 23.034 +PWV C8 C8 C CR16 0 13.745 -3.451 23.355 +PWV C9 C9 C CR6 0 13.164 -2.672 22.389 +PWV C10 C10 C CH1 0 12.446 -1.374 22.769 +PWV C11 C11 C CH3 0 13.426 -0.203 22.876 +PWV N2 N2 N NH1 0 11.631 -1.501 24.000 +PWV C12 C12 C CR6 0 10.397 -2.175 24.185 +PWV C13 C13 C CR16 0 9.686 -2.858 23.184 +PWV C14 C14 C CR16 0 8.492 -3.484 23.473 +PWV C15 C15 C CR6 0 8.004 -3.446 24.733 +PWV C16 C16 C CSP 0 6.756 -4.101 25.030 +PWV N3 N3 N NSP 0 5.766 -4.623 25.260 +PWV N4 N4 N NH0 0 8.673 -2.786 25.753 +PWV C17 C17 C CH3 0 8.103 -2.769 27.112 +PWV C18 C18 C CR6 0 9.894 -2.128 25.515 +PWV O2 O2 O O 0 10.478 -1.548 26.424 +PWV H1 H1 H H 0 13.923 -4.469 19.899 +PWV H2 H2 H H 0 15.179 -6.487 20.430 +PWV H3 H3 H H 0 16.158 -7.804 22.060 +PWV H4 H4 H H 0 14.983 -5.220 24.923 +PWV H5 H5 H H 0 13.697 -3.179 24.256 +PWV H6 H6 H H 0 11.814 -1.160 22.030 +PWV H7 H7 H H 0 14.024 -0.346 23.631 +PWV H8 H8 H H 0 12.932 0.625 23.008 +PWV H9 H9 H H 0 13.950 -0.140 22.058 +PWV H16 H16 H H 0 11.946 -1.123 24.732 +PWV H10 H10 H H 0 10.023 -2.886 22.306 +PWV H11 H11 H H 0 8.021 -3.938 22.795 +PWV H13 H13 H H 0 8.711 -2.350 27.737 +PWV H14 H14 H H 0 7.953 -3.679 27.417 +PWV H15 H15 H H 0 7.265 -2.276 27.109 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PWV O1 O(C[6a]C[6a]N[6a]) +PWV C1 C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(O){1|H<1>,2|C<3>} +PWV N1 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(H){1|C<4>,1|H<1>,3|C<3>} +PWV C2 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]H){1|O<1>,2|C<3>,3|H<1>} +PWV C3 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|Cl<1>,1|H<1>,3|C<3>} +PWV C4 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]Cl)(H){1|C<3>,1|H<1>,1|N<3>} +PWV C5 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(Cl){1|H<1>,2|C<3>} +PWV CL1 Cl(C[6a]C[6a]2) +PWV C6 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Cl)(H){1|N<3>,2|C<3>,2|H<1>} +PWV C7 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{1|Cl<1>,1|C<4>,2|C<3>,2|H<1>} +PWV C8 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +PWV C9 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(CCHN){1|H<1>,2|C<3>} +PWV C10 C(C[6a]C[6a]2)(NC[6a]H)(CH3)(H) +PWV C11 C(CC[6a]HN)(H)3 +PWV N2 N(C[6a]C[6a]2)(CC[6a]CH)(H) +PWV C12 C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(NCH){1|C<3>,1|C<4>,1|H<1>} +PWV C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|N<3>,1|O<1>} +PWV C14 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|C<4>,1|N<3>} +PWV C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(CN){1|C<3>,1|H<1>,1|O<1>} +PWV C16 C(C[6a]C[6a]N[6a])(N) +PWV N3 N(CC[6a]) +PWV N4 N[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CH3){1|C<3>,1|H<1>,1|N<3>} +PWV C17 C(N[6a]C[6a]2)(H)3 +PWV C18 C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O){1|C<2>,1|C<3>,1|H<1>} +PWV O2 O(C[6a]C[6a]N[6a]) +PWV H1 H(N[6a]C[6a,6a]C[6a]) +PWV H2 H(C[6a]C[6a,6a]C[6a]) +PWV H3 H(C[6a]C[6a]2) +PWV H4 H(C[6a]C[6a,6a]C[6a]) +PWV H5 H(C[6a]C[6a,6a]C[6a]) +PWV H6 H(CC[6a]CN) +PWV H7 H(CCHH) +PWV H8 H(CCHH) +PWV H9 H(CCHH) +PWV H16 H(NC[6a]C) +PWV H10 H(C[6a]C[6a]2) +PWV H11 H(C[6a]C[6a]2) +PWV H13 H(CN[6a]HH) +PWV H14 H(CN[6a]HH) +PWV H15 H(CN[6a]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PWV O1 C1 DOUBLE n 1.242 0.0172 1.242 0.0172 -PWV C1 N1 SINGLE y 1.357 0.0100 1.357 0.0100 -PWV N1 C2 SINGLE y 1.379 0.0100 1.379 0.0100 -PWV C1 C9 SINGLE y 1.443 0.0100 1.443 0.0100 -PWV C2 C3 DOUBLE y 1.397 0.0100 1.397 0.0100 -PWV C3 C4 SINGLE y 1.372 0.0115 1.372 0.0115 -PWV C2 C7 SINGLE y 1.403 0.0100 1.403 0.0100 -PWV C4 C5 DOUBLE y 1.392 0.0100 1.392 0.0100 -PWV C9 C10 SINGLE n 1.520 0.0100 1.520 0.0100 -PWV C8 C9 DOUBLE y 1.369 0.0106 1.369 0.0106 -PWV C10 C11 SINGLE n 1.528 0.0100 1.528 0.0100 -PWV C10 N2 SINGLE n 1.465 0.0171 1.465 0.0171 -PWV C7 C8 SINGLE y 1.419 0.0175 1.419 0.0175 -PWV C6 C7 DOUBLE y 1.411 0.0154 1.411 0.0154 -PWV C13 C14 SINGLE y 1.380 0.0129 1.380 0.0129 -PWV C12 C13 DOUBLE y 1.396 0.0146 1.396 0.0146 -PWV C5 C6 SINGLE y 1.365 0.0100 1.365 0.0100 -PWV C5 CL1 SINGLE n 1.740 0.0100 1.740 0.0100 -PWV C14 C15 DOUBLE y 1.390 0.0144 1.390 0.0144 -PWV N2 C12 SINGLE n 1.374 0.0200 1.374 0.0200 -PWV C12 C18 SINGLE y 1.403 0.0180 1.403 0.0180 -PWV C15 C16 SINGLE n 1.440 0.0102 1.440 0.0102 -PWV C15 N4 SINGLE y 1.381 0.0124 1.381 0.0124 -PWV C16 N3 TRIPLE n 1.149 0.0200 1.149 0.0200 -PWV N4 C18 SINGLE y 1.397 0.0200 1.397 0.0200 -PWV C18 O2 DOUBLE n 1.226 0.0109 1.226 0.0109 -PWV N4 C17 SINGLE n 1.467 0.0100 1.467 0.0100 -PWV N1 H1 SINGLE n 1.016 0.0100 0.893 0.0200 -PWV C3 H2 SINGLE n 1.082 0.0130 0.933 0.0100 -PWV C4 H3 SINGLE n 1.082 0.0130 0.935 0.0100 -PWV C6 H4 SINGLE n 1.082 0.0130 0.941 0.0177 -PWV C8 H5 SINGLE n 1.082 0.0130 0.939 0.0158 -PWV C10 H6 SINGLE n 1.089 0.0100 0.999 0.0200 -PWV C11 H7 SINGLE n 1.089 0.0100 0.973 0.0168 -PWV C11 H8 SINGLE n 1.089 0.0100 0.973 0.0168 -PWV C11 H9 SINGLE n 1.089 0.0100 0.973 0.0168 -PWV N2 H16 SINGLE n 1.016 0.0100 0.870 0.0200 -PWV C13 H10 SINGLE n 1.082 0.0130 0.942 0.0186 -PWV C14 H11 SINGLE n 1.082 0.0130 0.942 0.0103 -PWV C17 H13 SINGLE n 1.089 0.0100 0.971 0.0200 -PWV C17 H14 SINGLE n 1.089 0.0100 0.971 0.0200 -PWV C17 H15 SINGLE n 1.089 0.0100 0.971 0.0200 +PWV O1 C1 DOUBLE n 1.237 0.0126 1.237 0.0126 +PWV C1 N1 SINGLE y 1.356 0.0100 1.356 0.0100 +PWV N1 C2 SINGLE y 1.381 0.0100 1.381 0.0100 +PWV C1 C9 SINGLE y 1.396 0.0111 1.396 0.0111 +PWV C2 C3 DOUBLE y 1.398 0.0100 1.398 0.0100 +PWV C3 C4 SINGLE y 1.371 0.0100 1.371 0.0100 +PWV C2 C7 SINGLE y 1.403 0.0100 1.403 0.0100 +PWV C4 C5 DOUBLE y 1.395 0.0106 1.395 0.0106 +PWV C9 C10 SINGLE n 1.524 0.0100 1.524 0.0100 +PWV C8 C9 DOUBLE y 1.363 0.0108 1.363 0.0108 +PWV C10 C11 SINGLE n 1.528 0.0100 1.528 0.0100 +PWV C10 N2 SINGLE n 1.463 0.0160 1.463 0.0160 +PWV C7 C8 SINGLE y 1.414 0.0138 1.414 0.0138 +PWV C6 C7 DOUBLE y 1.408 0.0100 1.408 0.0100 +PWV C13 C14 SINGLE y 1.380 0.0100 1.380 0.0100 +PWV C12 C13 DOUBLE y 1.396 0.0149 1.396 0.0149 +PWV C5 C6 SINGLE y 1.366 0.0100 1.366 0.0100 +PWV C5 CL1 SINGLE n 1.740 0.0100 1.740 0.0100 +PWV C14 C15 DOUBLE y 1.352 0.0100 1.352 0.0100 +PWV N2 C12 SINGLE n 1.390 0.0182 1.390 0.0182 +PWV C12 C18 SINGLE y 1.414 0.0200 1.414 0.0200 +PWV C15 C16 SINGLE n 1.439 0.0100 1.439 0.0100 +PWV C15 N4 SINGLE y 1.384 0.0100 1.384 0.0100 +PWV C16 N3 TRIPLE n 1.143 0.0100 1.143 0.0100 +PWV N4 C18 SINGLE y 1.391 0.0179 1.391 0.0179 +PWV C18 O2 DOUBLE n 1.226 0.0100 1.226 0.0100 +PWV N4 C17 SINGLE n 1.468 0.0100 1.468 0.0100 +PWV N1 H1 SINGLE n 1.013 0.0120 0.893 0.0200 +PWV C3 H2 SINGLE n 1.085 0.0150 0.941 0.0104 +PWV C4 H3 SINGLE n 1.085 0.0150 0.940 0.0115 +PWV C6 H4 SINGLE n 1.085 0.0150 0.940 0.0148 +PWV C8 H5 SINGLE n 1.085 0.0150 0.943 0.0200 +PWV C10 H6 SINGLE n 1.092 0.0100 0.997 0.0200 +PWV C11 H7 SINGLE n 1.092 0.0100 0.973 0.0157 +PWV C11 H8 SINGLE n 1.092 0.0100 0.973 0.0157 +PWV C11 H9 SINGLE n 1.092 0.0100 0.973 0.0157 +PWV N2 H16 SINGLE n 1.013 0.0120 0.877 0.0200 +PWV C13 H10 SINGLE n 1.085 0.0150 0.942 0.0189 +PWV C14 H11 SINGLE n 1.085 0.0150 0.943 0.0186 +PWV C17 H13 SINGLE n 1.092 0.0100 0.971 0.0200 +PWV C17 H14 SINGLE n 1.092 0.0100 0.971 0.0200 +PWV C17 H15 SINGLE n 1.092 0.0100 0.971 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -120,76 +166,77 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PWV O1 C1 N1 119.569 1.50 -PWV O1 C1 C9 122.589 1.50 -PWV N1 C1 C9 117.843 2.33 -PWV C1 N1 C2 124.913 1.50 -PWV C1 N1 H1 116.890 1.86 -PWV C2 N1 H1 118.197 1.50 -PWV N1 C2 C3 120.789 1.50 -PWV N1 C2 C7 118.654 1.50 -PWV C3 C2 C7 120.557 1.50 -PWV C2 C3 C4 119.884 1.50 -PWV C2 C3 H2 120.269 1.50 -PWV C4 C3 H2 119.847 1.50 -PWV C3 C4 C5 119.338 1.50 -PWV C3 C4 H3 120.302 1.50 -PWV C5 C4 H3 120.359 1.50 -PWV C4 C5 C6 122.002 1.50 -PWV C4 C5 CL1 118.444 1.50 -PWV C6 C5 CL1 119.554 1.50 -PWV C7 C6 C5 119.270 1.50 -PWV C7 C6 H4 120.532 1.50 -PWV C5 C6 H4 120.198 1.50 -PWV C2 C7 C8 118.654 1.50 -PWV C2 C7 C6 118.949 1.50 -PWV C8 C7 C6 122.397 1.50 -PWV C9 C8 C7 121.084 1.50 -PWV C9 C8 H5 119.279 1.50 -PWV C7 C8 H5 119.637 1.50 -PWV C1 C9 C10 120.574 1.73 -PWV C1 C9 C8 118.851 1.74 -PWV C10 C9 C8 120.574 1.73 -PWV C9 C10 C11 112.546 2.01 -PWV C9 C10 N2 112.662 2.19 -PWV C9 C10 H6 107.328 1.50 -PWV C11 C10 N2 108.067 2.37 -PWV C11 C10 H6 108.588 1.50 -PWV N2 C10 H6 108.243 1.50 -PWV C10 C11 H7 109.657 1.50 -PWV C10 C11 H8 109.657 1.50 -PWV C10 C11 H9 109.657 1.50 -PWV H7 C11 H8 109.407 1.50 -PWV H7 C11 H9 109.407 1.50 -PWV H8 C11 H9 109.407 1.50 -PWV C10 N2 C12 122.410 1.62 -PWV C10 N2 H16 119.127 1.50 -PWV C12 N2 H16 118.462 2.04 -PWV C13 C12 N2 118.941 1.76 -PWV C13 C12 C18 122.237 1.50 -PWV N2 C12 C18 118.822 2.08 -PWV C14 C13 C12 120.304 1.50 -PWV C14 C13 H10 120.200 1.50 -PWV C12 C13 H10 119.496 1.50 -PWV C13 C14 C15 120.309 1.50 -PWV C13 C14 H11 119.860 1.50 -PWV C15 C14 H11 119.831 1.50 -PWV C14 C15 C16 119.942 1.50 -PWV C14 C15 N4 119.894 3.00 -PWV C16 C15 N4 120.164 3.00 -PWV C15 C16 N3 177.968 1.50 -PWV C15 N4 C18 121.259 2.37 -PWV C15 N4 C17 120.295 1.50 -PWV C18 N4 C17 118.446 1.50 -PWV N4 C17 H13 109.498 1.50 -PWV N4 C17 H14 109.498 1.50 -PWV N4 C17 H15 109.498 1.50 -PWV H13 C17 H14 109.436 1.85 -PWV H13 C17 H15 109.436 1.85 -PWV H14 C17 H15 109.436 1.85 -PWV C12 C18 N4 115.997 1.50 -PWV C12 C18 O2 125.435 2.00 -PWV N4 C18 O2 118.568 1.50 +PWV O1 C1 N1 120.133 1.50 +PWV O1 C1 C9 122.592 1.50 +PWV N1 C1 C9 117.275 1.50 +PWV C1 N1 C2 124.879 1.50 +PWV C1 N1 H1 116.959 2.86 +PWV C2 N1 H1 118.162 2.30 +PWV N1 C2 C3 121.287 1.50 +PWV N1 C2 C7 118.497 1.50 +PWV C3 C2 C7 120.216 1.96 +PWV C2 C3 C4 120.168 1.50 +PWV C2 C3 H2 120.126 1.50 +PWV C4 C3 H2 119.706 1.50 +PWV C3 C4 C5 119.390 1.50 +PWV C3 C4 H3 120.292 1.50 +PWV C5 C4 H3 120.318 1.50 +PWV C4 C5 C6 121.881 1.50 +PWV C4 C5 CL1 118.583 1.50 +PWV C6 C5 CL1 119.535 1.50 +PWV C7 C6 C5 119.287 1.50 +PWV C7 C6 H4 120.534 1.50 +PWV C5 C6 H4 120.179 1.50 +PWV C2 C7 C8 119.568 3.00 +PWV C2 C7 C6 119.058 1.50 +PWV C8 C7 C6 121.374 1.96 +PWV C9 C8 C7 120.985 1.50 +PWV C9 C8 H5 119.370 1.50 +PWV C7 C8 H5 119.646 1.50 +PWV C1 C9 C10 120.601 3.00 +PWV C1 C9 C8 118.797 2.79 +PWV C10 C9 C8 120.601 3.00 +PWV C9 C10 C11 112.690 3.00 +PWV C9 C10 N2 112.204 3.00 +PWV C9 C10 H6 107.391 1.50 +PWV C11 C10 N2 108.814 3.00 +PWV C11 C10 H6 108.653 1.70 +PWV N2 C10 H6 108.017 1.50 +PWV C10 C11 H7 109.677 1.50 +PWV C10 C11 H8 109.677 1.50 +PWV C10 C11 H9 109.677 1.50 +PWV H7 C11 H8 109.412 1.50 +PWV H7 C11 H9 109.412 1.50 +PWV H8 C11 H9 109.412 1.50 +PWV C10 N2 C12 123.076 3.00 +PWV C10 N2 H16 119.596 3.00 +PWV C12 N2 H16 117.327 3.00 +PWV C13 C12 N2 122.532 3.00 +PWV C13 C12 C18 121.255 1.50 +PWV N2 C12 C18 116.213 1.50 +PWV C14 C13 C12 120.192 1.50 +PWV C14 C13 H10 120.165 1.50 +PWV C12 C13 H10 119.643 1.50 +PWV C13 C14 C15 119.133 1.50 +PWV C13 C14 H11 120.322 1.50 +PWV C15 C14 H11 120.545 1.50 +PWV C14 C15 C16 120.449 1.50 +PWV C14 C15 N4 121.476 1.61 +PWV C16 C15 N4 118.075 1.50 +PWV C15 C16 N3 180.000 3.00 +PWV C15 N4 C18 121.814 1.89 +PWV C15 N4 C17 120.271 3.00 +PWV C18 N4 C17 117.915 1.55 +PWV N4 C17 H13 109.470 1.50 +PWV N4 C17 H14 109.470 1.50 +PWV N4 C17 H15 109.470 1.50 +PWV H13 C17 H14 109.413 3.00 +PWV H13 C17 H15 109.413 3.00 +PWV H14 C17 H15 109.413 3.00 +PWV C12 C18 N4 116.129 1.50 +PWV C12 C18 O2 123.954 1.50 +PWV N4 C18 O2 119.917 1.76 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -200,29 +247,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PWV const_38 C7 C8 C9 C10 180.000 10.0 2 -PWV sp2_sp3_1 C1 C9 C10 C11 150.000 10.0 6 -PWV sp3_sp3_4 N2 C10 C11 H7 60.000 10.0 3 -PWV sp2_sp3_8 C12 N2 C10 C11 120.000 10.0 6 -PWV sp2_sp2_1 C13 C12 N2 C10 180.000 5.0 2 -PWV const_sp2_sp2_3 N2 C12 C13 C14 180.000 5.0 2 -PWV const_68 N2 C12 C18 O2 0.000 10.0 2 -PWV const_sp2_sp2_5 C12 C13 C14 C15 0.000 5.0 2 -PWV const_10 C13 C14 C15 C16 180.000 10.0 2 -PWV other_tor_1 N3 C16 C15 C14 90.000 10.0 1 -PWV const_16 C16 C15 N4 C17 0.000 10.0 2 -PWV const_64 O1 C1 C9 C10 0.000 10.0 2 -PWV const_23 O1 C1 N1 C2 180.000 10.0 2 -PWV sp2_sp3_13 C15 N4 C17 H13 150.000 10.0 6 -PWV const_20 O2 C18 N4 C17 0.000 10.0 2 -PWV const_27 C3 C2 N1 C1 180.000 10.0 2 -PWV const_43 N1 C2 C3 C4 180.000 10.0 2 -PWV const_29 N1 C2 C7 C8 0.000 10.0 2 -PWV const_45 C2 C3 C4 C5 0.000 10.0 2 -PWV const_50 C3 C4 C5 CL1 180.000 10.0 2 -PWV const_55 CL1 C5 C6 C7 180.000 10.0 2 -PWV const_57 C5 C6 C7 C2 0.000 10.0 2 -PWV const_33 C2 C7 C8 C9 0.000 10.0 2 +PWV const_0 C7 C8 C9 C10 180.000 0.0 1 +PWV sp2_sp3_1 C1 C9 C10 C11 150.000 20.0 6 +PWV sp3_sp3_1 N2 C10 C11 H7 60.000 10.0 3 +PWV sp2_sp3_2 C12 N2 C10 C11 120.000 20.0 6 +PWV sp2_sp2_1 C13 C12 N2 C10 180.000 5.0 2 +PWV const_1 N2 C12 C13 C14 180.000 0.0 1 +PWV const_2 N2 C12 C18 O2 0.000 0.0 1 +PWV const_3 C12 C13 C14 C15 0.000 0.0 1 +PWV const_4 C13 C14 C15 C16 180.000 0.0 1 +PWV const_5 C16 C15 N4 C17 0.000 0.0 1 +PWV const_6 O1 C1 C9 C10 0.000 0.0 1 +PWV const_7 O1 C1 N1 C2 180.000 0.0 1 +PWV sp2_sp3_3 C15 N4 C17 H13 150.000 20.0 6 +PWV const_8 O2 C18 N4 C17 0.000 0.0 1 +PWV const_9 C3 C2 N1 C1 180.000 0.0 1 +PWV const_10 N1 C2 C3 C4 180.000 0.0 1 +PWV const_11 N1 C2 C7 C8 0.000 0.0 1 +PWV const_12 C2 C3 C4 C5 0.000 0.0 1 +PWV const_13 C3 C4 C5 CL1 180.000 0.0 1 +PWV const_14 CL1 C5 C6 C7 180.000 0.0 1 +PWV const_15 C5 C6 C7 C2 0.000 0.0 1 +PWV const_16 C2 C7 C8 C9 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -231,65 +278,98 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -PWV chir_1 C10 N2 C9 C11 positive +PWV chir_1 C10 N2 C9 C11 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PWV plan-1 C1 0.020 -PWV plan-1 C10 0.020 -PWV plan-1 C2 0.020 -PWV plan-1 C3 0.020 -PWV plan-1 C4 0.020 -PWV plan-1 C5 0.020 -PWV plan-1 C6 0.020 -PWV plan-1 C7 0.020 -PWV plan-1 C8 0.020 -PWV plan-1 C9 0.020 -PWV plan-1 CL1 0.020 -PWV plan-1 H1 0.020 -PWV plan-1 H2 0.020 -PWV plan-1 H3 0.020 -PWV plan-1 H4 0.020 -PWV plan-1 H5 0.020 -PWV plan-1 N1 0.020 -PWV plan-1 O1 0.020 -PWV plan-2 C12 0.020 -PWV plan-2 C13 0.020 -PWV plan-2 C14 0.020 -PWV plan-2 C15 0.020 -PWV plan-2 C16 0.020 -PWV plan-2 C17 0.020 -PWV plan-2 C18 0.020 -PWV plan-2 H10 0.020 -PWV plan-2 H11 0.020 -PWV plan-2 N2 0.020 -PWV plan-2 N4 0.020 -PWV plan-2 O2 0.020 -PWV plan-3 C10 0.020 -PWV plan-3 C12 0.020 -PWV plan-3 H16 0.020 -PWV plan-3 N2 0.020 +PWV plan-1 C1 0.020 +PWV plan-1 C10 0.020 +PWV plan-1 C2 0.020 +PWV plan-1 C3 0.020 +PWV plan-1 C6 0.020 +PWV plan-1 C7 0.020 +PWV plan-1 C8 0.020 +PWV plan-1 C9 0.020 +PWV plan-1 H1 0.020 +PWV plan-1 H5 0.020 +PWV plan-1 N1 0.020 +PWV plan-1 O1 0.020 +PWV plan-2 C12 0.020 +PWV plan-2 C13 0.020 +PWV plan-2 C14 0.020 +PWV plan-2 C15 0.020 +PWV plan-2 C16 0.020 +PWV plan-2 C17 0.020 +PWV plan-2 C18 0.020 +PWV plan-2 H10 0.020 +PWV plan-2 H11 0.020 +PWV plan-2 N2 0.020 +PWV plan-2 N4 0.020 +PWV plan-2 O2 0.020 +PWV plan-3 C2 0.020 +PWV plan-3 C3 0.020 +PWV plan-3 C4 0.020 +PWV plan-3 C5 0.020 +PWV plan-3 C6 0.020 +PWV plan-3 C7 0.020 +PWV plan-3 C8 0.020 +PWV plan-3 CL1 0.020 +PWV plan-3 H2 0.020 +PWV plan-3 H3 0.020 +PWV plan-3 H4 0.020 +PWV plan-3 N1 0.020 +PWV plan-4 C10 0.020 +PWV plan-4 C12 0.020 +PWV plan-4 H16 0.020 +PWV plan-4 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PWV ring-1 C1 YES +PWV ring-1 N1 YES +PWV ring-1 C2 YES +PWV ring-1 C7 YES +PWV ring-1 C8 YES +PWV ring-1 C9 YES +PWV ring-2 C12 YES +PWV ring-2 C13 YES +PWV ring-2 C14 YES +PWV ring-2 C15 YES +PWV ring-2 N4 YES +PWV ring-2 C18 YES +PWV ring-3 C2 YES +PWV ring-3 C3 YES +PWV ring-3 C4 YES +PWV ring-3 C5 YES +PWV ring-3 C6 YES +PWV ring-3 C7 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -PWV SMILES ACDLabs 12.01 O=C1C(=Cc2c(N1)ccc(c2)Cl)C(NC=3C(N(C(=CC=3)C#N)C)=O)C -PWV InChI InChI 1.03 InChI=1S/C18H15ClN4O2/c1-10(21-16-6-4-13(9-20)23(2)18(16)25)14-8-11-7-12(19)3-5-15(11)22-17(14)24/h3-8,10,21H,1-2H3,(H,22,24)/t10-/m0/s1 -PWV InChIKey InChI 1.03 NEQYWYXGTJDAKR-JTQLQIEISA-N -PWV SMILES_CANONICAL CACTVS 3.385 C[C@H](NC1=CC=C(C#N)N(C)C1=O)C2=Cc3cc(Cl)ccc3NC2=O -PWV SMILES CACTVS 3.385 C[CH](NC1=CC=C(C#N)N(C)C1=O)C2=Cc3cc(Cl)ccc3NC2=O -PWV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@@H](C1=Cc2cc(ccc2NC1=O)Cl)NC3=CC=C(N(C3=O)C)C#N -PWV SMILES "OpenEye OEToolkits" 2.0.7 CC(C1=Cc2cc(ccc2NC1=O)Cl)NC3=CC=C(N(C3=O)C)C#N +PWV SMILES ACDLabs 12.01 "O=C1C(=Cc2c(N1)ccc(c2)Cl)C(NC=3C(N(C(=CC=3)C#N)C)=O)C" +PWV InChI InChI 1.03 "InChI=1S/C18H15ClN4O2/c1-10(21-16-6-4-13(9-20)23(2)18(16)25)14-8-11-7-12(19)3-5-15(11)22-17(14)24/h3-8,10,21H,1-2H3,(H,22,24)/t10-/m0/s1" +PWV InChIKey InChI 1.03 NEQYWYXGTJDAKR-JTQLQIEISA-N +PWV SMILES_CANONICAL CACTVS 3.385 "C[C@H](NC1=CC=C(C#N)N(C)C1=O)C2=Cc3cc(Cl)ccc3NC2=O" +PWV SMILES CACTVS 3.385 "C[CH](NC1=CC=C(C#N)N(C)C1=O)C2=Cc3cc(Cl)ccc3NC2=O" +PWV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](C1=Cc2cc(ccc2NC1=O)Cl)NC3=CC=C(N(C3=O)C)C#N" +PWV SMILES "OpenEye OEToolkits" 2.0.7 "CC(C1=Cc2cc(ccc2NC1=O)Cl)NC3=CC=C(N(C3=O)C)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -PWV acedrg 243 "dictionary generator" -PWV acedrg_database 11 "data source" -PWV rdkit 2017.03.2 "Chemoinformatics tool" -PWV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PWV acedrg 326 "dictionary generator" +PWV acedrg_database 12 "data source" +PWV rdkit 2023.03.3 "Chemoinformatics tool" +PWV servalcat 0.4.120 'optimization tool' diff --git a/p/PZ2.cif b/p/PZ2.cif index 20d0d6554..42510c1c0 100644 --- a/p/PZ2.cif +++ b/p/PZ2.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,114 +7,162 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PZ2 PZ2 3-[2-bromo-4-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-methylbenzonitrile NON-POLYMER 41 27 . -# +PZ2 PZ2 "3-[2-bromo-4-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-methylbenzonitrile" NON-POLYMER 41 27 . + data_comp_PZ2 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PZ2 C1 C CR56 0 53.445 66.454 14.107 -PZ2 C2 C CR16 0 54.376 66.365 15.150 -PZ2 C3 C CR16 0 55.244 67.426 15.338 -PZ2 N4 N NRD6 0 55.208 68.517 14.551 -PZ2 N5 N NRD6 0 54.346 68.625 13.567 -PZ2 C6 C CR56 0 53.460 67.623 13.321 -PZ2 C7 C CR5 0 52.403 65.657 13.556 -PZ2 N8 N NR5 0 52.493 67.493 12.391 -PZ2 N9 N NRD5 0 51.845 66.296 12.529 -PZ2 C10 C CR6 0 48.915 64.442 17.077 -PZ2 C11 C CR6 0 48.620 63.956 15.804 -PZ2 C12 C CR16 0 49.592 63.908 14.819 -PZ2 C13 C CR6 0 50.884 64.347 15.083 -PZ2 C14 C CR16 0 51.172 64.831 16.351 -PZ2 C15 C CR16 0 50.204 64.885 17.346 -PZ2 C16 C CR6 0 48.708 62.249 20.853 -PZ2 C17 C CR16 0 48.350 63.082 21.905 -PZ2 C18 C CR6 0 47.844 64.358 21.678 -PZ2 C19 C CR16 0 47.695 64.806 20.365 -PZ2 C20 C CR6 0 48.054 63.977 19.312 -PZ2 C21 C CR16 0 48.553 62.708 19.544 -PZ2 C22 C CH3 0 49.256 60.867 21.112 -PZ2 C23 C CSP 0 47.477 65.210 22.781 -PZ2 N24 N NSP 0 47.151 65.887 23.653 -PZ2 O25 O O2 0 47.886 64.462 18.017 -PZ2 BR26 BR BR 0 46.870 63.343 15.391 -PZ2 C27 C CH2 0 51.955 64.299 14.015 -PZ2 H2 H H 0 54.404 65.603 15.704 -PZ2 H3 H H 0 55.878 67.381 16.037 -PZ2 HN8 H H 0 52.270 68.064 11.764 -PZ2 H12 H H 0 49.377 63.576 13.966 -PZ2 H14 H H 0 52.045 65.133 16.543 -PZ2 H15 H H 0 50.420 65.216 18.199 -PZ2 H17 H H 0 48.455 62.769 22.789 -PZ2 H19 H H 0 47.355 65.665 20.193 -PZ2 H21 H H 0 48.793 62.151 18.819 -PZ2 H22 H H 0 49.771 60.571 20.344 -PZ2 H22A H H 0 48.523 60.249 21.265 -PZ2 H22B H H 0 49.829 60.886 21.896 -PZ2 H27 H H 0 52.728 63.812 14.368 -PZ2 H27A H H 0 51.614 63.800 13.244 +PZ2 C1 C1 C CR56 0 53.285 66.439 13.944 +PZ2 C2 C2 C CR16 0 54.091 66.230 15.061 +PZ2 C3 C3 C CR16 0 55.012 67.200 15.393 +PZ2 N4 N4 N N20 0 55.146 68.323 14.672 +PZ2 N5 N5 N N20 0 54.394 68.558 13.600 +PZ2 C6 C6 C CR56 0 53.476 67.633 13.237 +PZ2 C7 C7 C CR5 0 52.253 65.764 13.252 +PZ2 N8 N8 N NH1 0 52.606 67.634 12.206 +PZ2 N9 N9 N N20 0 51.855 66.490 12.210 +PZ2 C10 C10 C CR6 0 49.267 64.407 17.171 +PZ2 C11 C11 C CR6 0 48.761 64.895 15.984 +PZ2 C12 C12 C CR16 0 49.514 64.893 14.830 +PZ2 C13 C13 C CR6 0 50.820 64.433 14.848 +PZ2 C14 C14 C CR16 0 51.334 63.974 16.049 +PZ2 C15 C15 C CR16 0 50.577 63.973 17.208 +PZ2 C16 C16 C CR6 0 48.752 62.416 21.279 +PZ2 C17 C17 C CR16 0 47.815 63.059 22.076 +PZ2 C18 C18 C CR6 0 47.089 64.143 21.600 +PZ2 C19 C19 C CR16 0 47.304 64.586 20.300 +PZ2 C20 C20 C CR6 0 48.261 63.971 19.513 +PZ2 C21 C21 C CR16 0 48.959 62.876 19.983 +PZ2 C22 C22 C CH3 0 49.542 61.236 21.805 +PZ2 C23 C23 C CSP 0 46.118 64.800 22.438 +PZ2 N24 N24 N NSP 0 45.347 65.320 23.103 +PZ2 O25 O25 O O 0 48.353 64.512 18.222 +PZ2 BR26 BR26 BR BR 0 46.973 65.526 15.911 +PZ2 C27 C27 C CH2 0 51.661 64.431 13.587 +PZ2 H2 H2 H H 0 54.004 65.443 15.574 +PZ2 H3 H3 H H 0 55.564 67.072 16.146 +PZ2 HN8 HN8 H H 0 52.506 68.262 11.595 +PZ2 H12 H12 H H 0 49.141 65.209 14.027 +PZ2 H14 H14 H H 0 52.223 63.656 16.080 +PZ2 H15 H15 H H 0 50.947 63.656 18.006 +PZ2 H17 H17 H H 0 47.673 62.746 22.956 +PZ2 H19 H19 H H 0 46.823 65.327 19.967 +PZ2 H21 H21 H H 0 49.595 62.446 19.436 +PZ2 H22 H22 H H 0 49.751 60.628 21.075 +PZ2 H22A H22A H H 0 49.020 60.762 22.475 +PZ2 H22B H22B H H 0 50.369 61.552 22.207 +PZ2 H27 H27 H H 0 52.385 63.781 13.689 +PZ2 H27A H27A H H 0 51.104 64.136 12.839 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PZ2 C1 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|N<2>,2|H<1>} +PZ2 C2 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]N[6a]H)(H){1|C<4>,1|N<3>,2|N<2>} +PZ2 C3 C[6a](C[6a]C[5a,6a]H)(N[6a]N[6a])(H){2|C<3>} +PZ2 N4 N[6a](N[6a]C[5a,6a])(C[6a]C[6a]H){1|C<3>,1|H<1>,1|N<3>} +PZ2 N5 N[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +PZ2 C6 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H)(N[6a]N[6a]){1|C<3>,1|C<4>,1|H<1>} +PZ2 C7 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC[6a]HH){1|C<3>,1|N<2>,2|H<1>} +PZ2 N8 N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(H){1|C<3>,1|C<4>,1|N<2>} +PZ2 N9 N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|C<3>,1|N<2>} +PZ2 C10 C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(OC[6a]){1|C<3>,2|H<1>} +PZ2 C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(Br){1|C<3>,1|C<4>,1|H<1>} +PZ2 C12 C[6a](C[6a]C[6a]Br)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|O<2>} +PZ2 C13 C[6a](C[6a]C[6a]H)2(CC[5a]HH){1|Br<1>,1|C<3>,1|H<1>} +PZ2 C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +PZ2 C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|Br<1>,1|C<3>,1|C<4>} +PZ2 C16 C[6a](C[6a]C[6a]H)2(CH3){1|C<2>,1|C<3>,1|O<2>} +PZ2 C17 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +PZ2 C18 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|O<2>} +PZ2 C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +PZ2 C20 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<2>,1|C<3>,1|C<4>} +PZ2 C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +PZ2 C22 C(C[6a]C[6a]2)(H)3 +PZ2 C23 C(C[6a]C[6a]2)(N) +PZ2 N24 N(CC[6a]) +PZ2 O25 O(C[6a]C[6a]2)2 +PZ2 BR26 Br(C[6a]C[6a]2) +PZ2 C27 C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(H)2 +PZ2 H2 H(C[6a]C[5a,6a]C[6a]) +PZ2 H3 H(C[6a]C[6a]N[6a]) +PZ2 HN8 H(N[5a]C[5a,6a]N[5a]) +PZ2 H12 H(C[6a]C[6a]2) +PZ2 H14 H(C[6a]C[6a]2) +PZ2 H15 H(C[6a]C[6a]2) +PZ2 H17 H(C[6a]C[6a]2) +PZ2 H19 H(C[6a]C[6a]2) +PZ2 H21 H(C[6a]C[6a]2) +PZ2 H22 H(CC[6a]HH) +PZ2 H22A H(CC[6a]HH) +PZ2 H22B H(CC[6a]HH) +PZ2 H27 H(CC[5a]C[6a]H) +PZ2 H27A H(CC[5a]C[6a]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PZ2 C1 C2 DOUBLE y 1.400 0.0100 1.400 0.0100 -PZ2 C1 C6 SINGLE y 1.412 0.0120 1.412 0.0120 -PZ2 C1 C7 SINGLE y 1.425 0.0100 1.425 0.0100 -PZ2 C2 C3 SINGLE y 1.378 0.0116 1.378 0.0116 -PZ2 C3 N4 DOUBLE y 1.334 0.0135 1.334 0.0135 -PZ2 N4 N5 SINGLE y 1.288 0.0200 1.288 0.0200 -PZ2 N5 C6 DOUBLE y 1.349 0.0200 1.349 0.0200 -PZ2 C6 N8 SINGLE y 1.347 0.0100 1.347 0.0100 -PZ2 C7 N9 DOUBLE y 1.331 0.0100 1.331 0.0100 -PZ2 C7 C27 SINGLE n 1.502 0.0158 1.502 0.0158 -PZ2 N8 N9 SINGLE y 1.365 0.0100 1.365 0.0100 -PZ2 C10 C11 DOUBLE y 1.388 0.0132 1.388 0.0132 -PZ2 C10 C15 SINGLE y 1.384 0.0116 1.384 0.0116 -PZ2 C10 O25 SINGLE n 1.391 0.0100 1.391 0.0100 -PZ2 C11 C12 SINGLE y 1.379 0.0133 1.379 0.0133 -PZ2 C11 BR26 SINGLE n 1.899 0.0105 1.899 0.0105 -PZ2 C12 C13 DOUBLE y 1.384 0.0109 1.384 0.0109 -PZ2 C13 C14 SINGLE y 1.384 0.0100 1.384 0.0100 -PZ2 C13 C27 SINGLE n 1.512 0.0100 1.512 0.0100 -PZ2 C14 C15 DOUBLE y 1.385 0.0100 1.385 0.0100 -PZ2 C16 C17 DOUBLE y 1.384 0.0100 1.384 0.0100 -PZ2 C16 C21 SINGLE y 1.391 0.0100 1.391 0.0100 -PZ2 C16 C22 SINGLE n 1.509 0.0144 1.509 0.0144 -PZ2 C17 C18 SINGLE y 1.388 0.0100 1.388 0.0100 -PZ2 C18 C19 DOUBLE y 1.393 0.0100 1.393 0.0100 -PZ2 C18 C23 SINGLE n 1.441 0.0104 1.441 0.0104 -PZ2 C19 C20 SINGLE y 1.385 0.0100 1.385 0.0100 -PZ2 C20 C21 DOUBLE y 1.379 0.0100 1.379 0.0100 -PZ2 C20 O25 SINGLE n 1.390 0.0110 1.390 0.0110 -PZ2 C23 N24 TRIPLE n 1.149 0.0200 1.149 0.0200 -PZ2 C2 H2 SINGLE n 1.082 0.0130 0.942 0.0173 -PZ2 C3 H3 SINGLE n 1.082 0.0130 0.944 0.0200 -PZ2 N8 HN8 SINGLE n 1.016 0.0100 0.877 0.0200 -PZ2 C12 H12 SINGLE n 1.082 0.0130 0.940 0.0154 -PZ2 C14 H14 SINGLE n 1.082 0.0130 0.943 0.0173 -PZ2 C15 H15 SINGLE n 1.082 0.0130 0.940 0.0112 -PZ2 C17 H17 SINGLE n 1.082 0.0130 0.944 0.0123 -PZ2 C19 H19 SINGLE n 1.082 0.0130 0.940 0.0117 -PZ2 C21 H21 SINGLE n 1.082 0.0130 0.945 0.0164 -PZ2 C22 H22 SINGLE n 1.089 0.0100 0.971 0.0135 -PZ2 C22 H22A SINGLE n 1.089 0.0100 0.971 0.0135 -PZ2 C22 H22B SINGLE n 1.089 0.0100 0.971 0.0135 -PZ2 C27 H27 SINGLE n 1.089 0.0100 0.979 0.0129 -PZ2 C27 H27A SINGLE n 1.089 0.0100 0.979 0.0129 +PZ2 C1 C2 DOUBLE y 1.395 0.0103 1.395 0.0103 +PZ2 C1 C6 SINGLE y 1.415 0.0200 1.415 0.0200 +PZ2 C1 C7 SINGLE y 1.418 0.0196 1.418 0.0196 +PZ2 C2 C3 SINGLE y 1.376 0.0111 1.376 0.0111 +PZ2 C3 N4 DOUBLE y 1.335 0.0160 1.335 0.0160 +PZ2 N4 N5 SINGLE y 1.326 0.0200 1.326 0.0200 +PZ2 N5 C6 DOUBLE y 1.358 0.0198 1.358 0.0198 +PZ2 C6 N8 SINGLE y 1.349 0.0100 1.349 0.0100 +PZ2 C7 N9 DOUBLE y 1.329 0.0200 1.329 0.0200 +PZ2 C7 C27 SINGLE n 1.496 0.0109 1.496 0.0109 +PZ2 N8 N9 SINGLE y 1.366 0.0100 1.366 0.0100 +PZ2 C10 C11 DOUBLE y 1.379 0.0100 1.379 0.0100 +PZ2 C10 C15 SINGLE y 1.378 0.0108 1.378 0.0108 +PZ2 C10 O25 SINGLE n 1.391 0.0100 1.391 0.0100 +PZ2 C11 C12 SINGLE y 1.378 0.0128 1.378 0.0128 +PZ2 C11 BR26 SINGLE n 1.898 0.0101 1.898 0.0101 +PZ2 C12 C13 DOUBLE y 1.384 0.0100 1.384 0.0100 +PZ2 C13 C14 SINGLE y 1.384 0.0100 1.384 0.0100 +PZ2 C13 C27 SINGLE n 1.514 0.0100 1.514 0.0100 +PZ2 C14 C15 DOUBLE y 1.385 0.0100 1.385 0.0100 +PZ2 C16 C17 DOUBLE y 1.387 0.0100 1.387 0.0100 +PZ2 C16 C21 SINGLE y 1.390 0.0100 1.390 0.0100 +PZ2 C16 C22 SINGLE n 1.508 0.0181 1.508 0.0181 +PZ2 C17 C18 SINGLE y 1.389 0.0100 1.389 0.0100 +PZ2 C18 C19 DOUBLE y 1.391 0.0115 1.391 0.0115 +PZ2 C18 C23 SINGLE n 1.441 0.0105 1.441 0.0105 +PZ2 C19 C20 SINGLE y 1.384 0.0100 1.384 0.0100 +PZ2 C20 C21 DOUBLE y 1.378 0.0100 1.378 0.0100 +PZ2 C20 O25 SINGLE n 1.391 0.0148 1.391 0.0148 +PZ2 C23 N24 TRIPLE n 1.143 0.0104 1.143 0.0104 +PZ2 C2 H2 SINGLE n 1.085 0.0150 0.944 0.0113 +PZ2 C3 H3 SINGLE n 1.085 0.0150 0.943 0.0200 +PZ2 N8 HN8 SINGLE n 1.013 0.0120 0.882 0.0200 +PZ2 C12 H12 SINGLE n 1.085 0.0150 0.940 0.0147 +PZ2 C14 H14 SINGLE n 1.085 0.0150 0.944 0.0143 +PZ2 C15 H15 SINGLE n 1.085 0.0150 0.938 0.0171 +PZ2 C17 H17 SINGLE n 1.085 0.0150 0.945 0.0132 +PZ2 C19 H19 SINGLE n 1.085 0.0150 0.944 0.0200 +PZ2 C21 H21 SINGLE n 1.085 0.0150 0.945 0.0144 +PZ2 C22 H22 SINGLE n 1.092 0.0100 0.972 0.0144 +PZ2 C22 H22A SINGLE n 1.092 0.0100 0.972 0.0144 +PZ2 C22 H22B SINGLE n 1.092 0.0100 0.972 0.0144 +PZ2 C27 H27 SINGLE n 1.092 0.0100 0.978 0.0117 +PZ2 C27 H27A SINGLE n 1.092 0.0100 0.978 0.0117 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -123,77 +170,78 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PZ2 C2 C1 C6 118.245 1.50 -PZ2 C2 C1 C7 136.356 1.50 -PZ2 C6 C1 C7 105.399 1.50 -PZ2 C1 C2 C3 118.503 1.76 -PZ2 C1 C2 H2 120.340 1.50 -PZ2 C3 C2 H2 121.157 1.50 -PZ2 C2 C3 N4 121.195 1.50 -PZ2 C2 C3 H3 119.289 1.50 -PZ2 N4 C3 H3 119.516 1.50 -PZ2 C3 N4 N5 120.154 1.50 -PZ2 N4 N5 C6 119.866 1.50 -PZ2 C1 C6 N5 122.037 1.54 -PZ2 C1 C6 N8 107.367 1.50 -PZ2 N5 C6 N8 130.596 1.50 -PZ2 C1 C7 N9 110.203 1.50 -PZ2 C1 C7 C27 127.062 2.69 -PZ2 N9 C7 C27 122.735 1.99 -PZ2 C6 N8 N9 110.337 1.50 -PZ2 C6 N8 HN8 127.951 2.37 -PZ2 N9 N8 HN8 121.712 3.00 -PZ2 C7 N9 N8 106.694 1.50 -PZ2 C11 C10 C15 119.570 1.50 -PZ2 C11 C10 O25 117.805 2.49 -PZ2 C15 C10 O25 122.625 2.35 -PZ2 C10 C11 C12 121.168 1.50 -PZ2 C10 C11 BR26 119.995 1.50 -PZ2 C12 C11 BR26 118.837 1.50 -PZ2 C11 C12 C13 120.258 1.50 -PZ2 C11 C12 H12 119.964 1.50 -PZ2 C13 C12 H12 119.778 1.50 -PZ2 C12 C13 C14 118.212 1.50 -PZ2 C12 C13 C27 120.894 1.50 -PZ2 C14 C13 C27 120.894 1.50 -PZ2 C13 C14 C15 121.202 1.50 -PZ2 C13 C14 H14 119.480 1.50 -PZ2 C15 C14 H14 119.319 1.50 -PZ2 C10 C15 C14 119.590 1.50 -PZ2 C10 C15 H15 120.058 1.50 -PZ2 C14 C15 H15 120.352 1.50 -PZ2 C17 C16 C21 118.402 1.50 -PZ2 C17 C16 C22 121.161 1.50 -PZ2 C21 C16 C22 120.437 1.50 -PZ2 C16 C17 C18 121.089 1.50 -PZ2 C16 C17 H17 118.999 1.50 -PZ2 C18 C17 H17 119.912 1.50 -PZ2 C17 C18 C19 119.258 1.50 -PZ2 C17 C18 C23 120.605 1.50 -PZ2 C19 C18 C23 120.137 1.50 -PZ2 C18 C19 C20 120.024 1.50 -PZ2 C18 C19 H19 120.117 1.50 -PZ2 C20 C19 H19 119.858 1.50 -PZ2 C19 C20 C21 121.536 1.50 -PZ2 C19 C20 O25 119.232 3.00 -PZ2 C21 C20 O25 119.232 3.00 -PZ2 C16 C21 C20 119.691 1.50 -PZ2 C16 C21 H21 120.038 1.50 -PZ2 C20 C21 H21 120.272 1.50 -PZ2 C16 C22 H22 109.567 1.50 -PZ2 C16 C22 H22A 109.567 1.50 -PZ2 C16 C22 H22B 109.567 1.50 -PZ2 H22 C22 H22A 109.348 1.50 -PZ2 H22 C22 H22B 109.348 1.50 -PZ2 H22A C22 H22B 109.348 1.50 -PZ2 C18 C23 N24 177.968 1.50 -PZ2 C10 O25 C20 118.469 2.57 -PZ2 C7 C27 C13 113.472 1.50 -PZ2 C7 C27 H27 108.978 1.50 -PZ2 C7 C27 H27A 108.978 1.50 -PZ2 C13 C27 H27 108.789 1.50 -PZ2 C13 C27 H27A 108.789 1.50 -PZ2 H27 C27 H27A 107.867 1.50 +PZ2 C2 C1 C6 117.574 1.50 +PZ2 C2 C1 C7 137.119 1.81 +PZ2 C6 C1 C7 105.308 1.50 +PZ2 C1 C2 C3 118.319 2.11 +PZ2 C1 C2 H2 120.434 1.50 +PZ2 C3 C2 H2 121.247 1.50 +PZ2 C2 C3 N4 120.666 2.43 +PZ2 C2 C3 H3 119.741 1.50 +PZ2 N4 C3 H3 119.593 1.50 +PZ2 C3 N4 N5 120.802 1.50 +PZ2 N4 N5 C6 119.000 1.63 +PZ2 C1 C6 N5 123.640 1.50 +PZ2 C1 C6 N8 107.226 1.50 +PZ2 N5 C6 N8 129.134 2.40 +PZ2 C1 C7 N9 110.673 3.00 +PZ2 C1 C7 C27 126.442 3.00 +PZ2 N9 C7 C27 122.885 3.00 +PZ2 C6 N8 N9 110.132 1.50 +PZ2 C6 N8 HN8 127.251 3.00 +PZ2 N9 N8 HN8 122.616 3.00 +PZ2 C7 N9 N8 106.660 1.50 +PZ2 C11 C10 C15 119.784 1.50 +PZ2 C11 C10 O25 117.698 3.00 +PZ2 C15 C10 O25 122.518 3.00 +PZ2 C10 C11 C12 121.081 1.50 +PZ2 C10 C11 BR26 119.895 1.50 +PZ2 C12 C11 BR26 119.023 1.50 +PZ2 C11 C12 C13 120.055 1.50 +PZ2 C11 C12 H12 120.062 2.41 +PZ2 C13 C12 H12 119.883 1.50 +PZ2 C12 C13 C14 118.292 1.50 +PZ2 C12 C13 C27 120.854 1.50 +PZ2 C14 C13 C27 120.854 1.50 +PZ2 C13 C14 C15 121.224 1.50 +PZ2 C13 C14 H14 119.478 1.50 +PZ2 C15 C14 H14 119.297 1.50 +PZ2 C10 C15 C14 119.563 1.50 +PZ2 C10 C15 H15 120.133 1.50 +PZ2 C14 C15 H15 120.304 1.50 +PZ2 C17 C16 C21 118.447 1.50 +PZ2 C17 C16 C22 121.082 1.50 +PZ2 C21 C16 C22 120.471 1.50 +PZ2 C16 C17 C18 120.919 1.50 +PZ2 C16 C17 H17 119.005 1.50 +PZ2 C18 C17 H17 120.076 1.50 +PZ2 C17 C18 C19 119.280 1.50 +PZ2 C17 C18 C23 120.605 1.50 +PZ2 C19 C18 C23 120.115 1.50 +PZ2 C18 C19 C20 119.877 1.50 +PZ2 C18 C19 H19 120.108 1.50 +PZ2 C20 C19 H19 120.016 1.50 +PZ2 C19 C20 C21 121.731 1.50 +PZ2 C19 C20 O25 119.135 3.00 +PZ2 C21 C20 O25 119.135 3.00 +PZ2 C16 C21 C20 119.747 1.50 +PZ2 C16 C21 H21 119.925 1.50 +PZ2 C20 C21 H21 120.328 1.50 +PZ2 C16 C22 H22 109.565 1.50 +PZ2 C16 C22 H22A 109.565 1.50 +PZ2 C16 C22 H22B 109.565 1.50 +PZ2 H22 C22 H22A 109.334 1.91 +PZ2 H22 C22 H22B 109.334 1.91 +PZ2 H22A C22 H22B 109.334 1.91 +PZ2 C18 C23 N24 180.000 3.00 +PZ2 C10 O25 C20 118.073 3.00 +PZ2 C7 C27 C13 113.582 2.23 +PZ2 C7 C27 H27 109.060 1.50 +PZ2 C7 C27 H27A 109.060 1.50 +PZ2 C13 C27 H27 108.742 1.50 +PZ2 C13 C27 H27A 108.742 1.50 +PZ2 H27 C27 H27A 107.738 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -204,95 +252,132 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PZ2 const_41 C6 C1 C2 C3 0.000 10.0 2 -PZ2 const_54 C2 C1 C6 N5 0.000 10.0 2 -PZ2 const_69 C2 C1 C7 C27 0.000 10.0 2 -PZ2 const_sp2_sp2_7 BR26 C11 C12 C13 180.000 5.0 2 -PZ2 const_10 C11 C12 C13 C27 180.000 10.0 2 -PZ2 const_15 C27 C13 C14 C15 180.000 10.0 2 -PZ2 sp2_sp3_8 C12 C13 C27 C7 -90.000 10.0 6 -PZ2 const_17 C13 C14 C15 C10 0.000 10.0 2 -PZ2 const_23 C22 C16 C17 C18 180.000 10.0 2 -PZ2 const_76 C22 C16 C21 C20 180.000 10.0 2 -PZ2 sp2_sp3_13 C17 C16 C22 H22 150.000 10.0 6 -PZ2 const_26 C16 C17 C18 C23 180.000 10.0 2 -PZ2 const_31 C23 C18 C19 C20 180.000 10.0 2 -PZ2 other_tor_1 N24 C23 C18 C17 90.000 10.0 1 -PZ2 const_34 C18 C19 C20 O25 180.000 10.0 2 -PZ2 const_39 O25 C20 C21 C16 180.000 10.0 2 -PZ2 sp2_sp2_3 C19 C20 O25 C10 180.000 5.0 2 -PZ2 const_45 C1 C2 C3 N4 0.000 10.0 2 -PZ2 const_49 C2 C3 N4 N5 0.000 10.0 2 -PZ2 const_51 C3 N4 N5 C6 0.000 10.0 2 -PZ2 const_52 C1 C6 N5 N4 0.000 10.0 2 -PZ2 const_58 C1 C6 N8 N9 0.000 10.0 2 -PZ2 sp2_sp3_2 C1 C7 C27 C13 -90.000 10.0 6 -PZ2 const_65 C27 C7 N9 N8 180.000 10.0 2 -PZ2 const_62 C6 N8 N9 C7 0.000 10.0 2 -PZ2 const_sp2_sp2_4 O25 C10 C11 BR26 0.000 5.0 2 -PZ2 const_72 O25 C10 C15 C14 180.000 10.0 2 -PZ2 sp2_sp2_1 C11 C10 O25 C20 180.000 5.0 2 +PZ2 const_0 C6 C1 C2 C3 0.000 0.0 1 +PZ2 const_1 C2 C1 C6 N5 0.000 0.0 1 +PZ2 const_2 C2 C1 C7 C27 0.000 0.0 1 +PZ2 const_3 BR26 C11 C12 C13 180.000 0.0 1 +PZ2 const_4 C11 C12 C13 C27 180.000 0.0 1 +PZ2 const_5 C27 C13 C14 C15 180.000 0.0 1 +PZ2 sp2_sp3_1 C12 C13 C27 C7 -90.000 20.0 6 +PZ2 const_6 C13 C14 C15 C10 0.000 0.0 1 +PZ2 const_7 C22 C16 C17 C18 180.000 0.0 1 +PZ2 const_8 C22 C16 C21 C20 180.000 0.0 1 +PZ2 sp2_sp3_2 C17 C16 C22 H22 150.000 20.0 6 +PZ2 const_9 C16 C17 C18 C23 180.000 0.0 1 +PZ2 const_10 C23 C18 C19 C20 180.000 0.0 1 +PZ2 const_11 C18 C19 C20 O25 180.000 0.0 1 +PZ2 const_12 O25 C20 C21 C16 180.000 0.0 1 +PZ2 sp2_sp2_1 C19 C20 O25 C10 180.000 5.0 2 +PZ2 const_13 C1 C2 C3 N4 0.000 0.0 1 +PZ2 const_14 C2 C3 N4 N5 0.000 0.0 1 +PZ2 const_15 C3 N4 N5 C6 0.000 0.0 1 +PZ2 const_16 C1 C6 N5 N4 0.000 0.0 1 +PZ2 const_17 C1 C6 N8 N9 0.000 0.0 1 +PZ2 sp2_sp3_3 C1 C7 C27 C13 -90.000 20.0 6 +PZ2 const_18 C27 C7 N9 N8 180.000 0.0 1 +PZ2 const_19 C6 N8 N9 C7 0.000 0.0 1 +PZ2 const_20 O25 C10 C11 BR26 0.000 0.0 1 +PZ2 const_21 O25 C10 C15 C14 180.000 0.0 1 +PZ2 sp2_sp2_2 C11 C10 O25 C20 180.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PZ2 plan-1 C1 0.020 -PZ2 plan-1 C2 0.020 -PZ2 plan-1 C27 0.020 -PZ2 plan-1 C3 0.020 -PZ2 plan-1 C6 0.020 -PZ2 plan-1 C7 0.020 -PZ2 plan-1 H2 0.020 -PZ2 plan-1 H3 0.020 -PZ2 plan-1 HN8 0.020 -PZ2 plan-1 N4 0.020 -PZ2 plan-1 N5 0.020 -PZ2 plan-1 N8 0.020 -PZ2 plan-1 N9 0.020 -PZ2 plan-2 BR26 0.020 -PZ2 plan-2 C10 0.020 -PZ2 plan-2 C11 0.020 -PZ2 plan-2 C12 0.020 -PZ2 plan-2 C13 0.020 -PZ2 plan-2 C14 0.020 -PZ2 plan-2 C15 0.020 -PZ2 plan-2 C27 0.020 -PZ2 plan-2 H12 0.020 -PZ2 plan-2 H14 0.020 -PZ2 plan-2 H15 0.020 -PZ2 plan-2 O25 0.020 -PZ2 plan-3 C16 0.020 -PZ2 plan-3 C17 0.020 -PZ2 plan-3 C18 0.020 -PZ2 plan-3 C19 0.020 -PZ2 plan-3 C20 0.020 -PZ2 plan-3 C21 0.020 -PZ2 plan-3 C22 0.020 -PZ2 plan-3 C23 0.020 -PZ2 plan-3 H17 0.020 -PZ2 plan-3 H19 0.020 -PZ2 plan-3 H21 0.020 -PZ2 plan-3 O25 0.020 +PZ2 plan-1 C1 0.020 +PZ2 plan-1 C2 0.020 +PZ2 plan-1 C3 0.020 +PZ2 plan-1 C6 0.020 +PZ2 plan-1 C7 0.020 +PZ2 plan-1 H2 0.020 +PZ2 plan-1 H3 0.020 +PZ2 plan-1 N4 0.020 +PZ2 plan-1 N5 0.020 +PZ2 plan-1 N8 0.020 +PZ2 plan-2 C1 0.020 +PZ2 plan-2 C2 0.020 +PZ2 plan-2 C27 0.020 +PZ2 plan-2 C6 0.020 +PZ2 plan-2 C7 0.020 +PZ2 plan-2 HN8 0.020 +PZ2 plan-2 N5 0.020 +PZ2 plan-2 N8 0.020 +PZ2 plan-2 N9 0.020 +PZ2 plan-3 BR26 0.020 +PZ2 plan-3 C10 0.020 +PZ2 plan-3 C11 0.020 +PZ2 plan-3 C12 0.020 +PZ2 plan-3 C13 0.020 +PZ2 plan-3 C14 0.020 +PZ2 plan-3 C15 0.020 +PZ2 plan-3 C27 0.020 +PZ2 plan-3 H12 0.020 +PZ2 plan-3 H14 0.020 +PZ2 plan-3 H15 0.020 +PZ2 plan-3 O25 0.020 +PZ2 plan-4 C16 0.020 +PZ2 plan-4 C17 0.020 +PZ2 plan-4 C18 0.020 +PZ2 plan-4 C19 0.020 +PZ2 plan-4 C20 0.020 +PZ2 plan-4 C21 0.020 +PZ2 plan-4 C22 0.020 +PZ2 plan-4 C23 0.020 +PZ2 plan-4 H17 0.020 +PZ2 plan-4 H19 0.020 +PZ2 plan-4 H21 0.020 +PZ2 plan-4 O25 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PZ2 ring-1 C1 YES +PZ2 ring-1 C2 YES +PZ2 ring-1 C3 YES +PZ2 ring-1 N4 YES +PZ2 ring-1 N5 YES +PZ2 ring-1 C6 YES +PZ2 ring-2 C1 YES +PZ2 ring-2 C6 YES +PZ2 ring-2 C7 YES +PZ2 ring-2 N8 YES +PZ2 ring-2 N9 YES +PZ2 ring-3 C10 YES +PZ2 ring-3 C11 YES +PZ2 ring-3 C12 YES +PZ2 ring-3 C13 YES +PZ2 ring-3 C14 YES +PZ2 ring-3 C15 YES +PZ2 ring-4 C16 YES +PZ2 ring-4 C17 YES +PZ2 ring-4 C18 YES +PZ2 ring-4 C19 YES +PZ2 ring-4 C20 YES +PZ2 ring-4 C21 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -PZ2 SMILES ACDLabs 10.04 N#Cc4cc(Oc1ccc(cc1Br)Cc3nnc2nnccc23)cc(c4)C -PZ2 SMILES_CANONICAL CACTVS 3.341 Cc1cc(Oc2ccc(Cc3n[nH]c4nnccc34)cc2Br)cc(c1)C#N -PZ2 SMILES CACTVS 3.341 Cc1cc(Oc2ccc(Cc3n[nH]c4nnccc34)cc2Br)cc(c1)C#N -PZ2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(cc(c1)Oc2ccc(cc2Br)Cc3c4ccnnc4[nH]n3)C#N -PZ2 SMILES "OpenEye OEToolkits" 1.5.0 Cc1cc(cc(c1)Oc2ccc(cc2Br)Cc3c4ccnnc4[nH]n3)C#N -PZ2 InChI InChI 1.03 InChI=1S/C20H14BrN5O/c1-12-6-14(11-22)8-15(7-12)27-19-3-2-13(9-17(19)21)10-18-16-4-5-23-25-20(16)26-24-18/h2-9H,10H2,1H3,(H,24,25,26) -PZ2 InChIKey InChI 1.03 YYGZQXRLQMFHDH-UHFFFAOYSA-N +PZ2 SMILES ACDLabs 10.04 "N#Cc4cc(Oc1ccc(cc1Br)Cc3nnc2nnccc23)cc(c4)C" +PZ2 SMILES_CANONICAL CACTVS 3.341 "Cc1cc(Oc2ccc(Cc3n[nH]c4nnccc34)cc2Br)cc(c1)C#N" +PZ2 SMILES CACTVS 3.341 "Cc1cc(Oc2ccc(Cc3n[nH]c4nnccc34)cc2Br)cc(c1)C#N" +PZ2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc(c1)Oc2ccc(cc2Br)Cc3c4ccnnc4[nH]n3)C#N" +PZ2 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc(c1)Oc2ccc(cc2Br)Cc3c4ccnnc4[nH]n3)C#N" +PZ2 InChI InChI 1.03 "InChI=1S/C20H14BrN5O/c1-12-6-14(11-22)8-15(7-12)27-19-3-2-13(9-17(19)21)10-18-16-4-5-23-25-20(16)26-24-18/h2-9H,10H2,1H3,(H,24,25,26)" +PZ2 InChIKey InChI 1.03 YYGZQXRLQMFHDH-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -PZ2 acedrg 243 "dictionary generator" -PZ2 acedrg_database 11 "data source" -PZ2 rdkit 2017.03.2 "Chemoinformatics tool" -PZ2 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PZ2 acedrg 326 "dictionary generator" +PZ2 acedrg_database 12 "data source" +PZ2 rdkit 2023.03.3 "Chemoinformatics tool" +PZ2 servalcat 0.4.120 'optimization tool' diff --git a/p/PZ5.cif b/p/PZ5.cif index 0e5967e04..871606858 100644 --- a/p/PZ5.cif +++ b/p/PZ5.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,142 +7,204 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PZ5 PZ5 5-hept-6-ynyl-6-phenyl-phenanthridin-5-ium-3,8-diamine NON-POLYMER 55 29 . -# +PZ5 PZ5 5-hept-6-ynyl-6-phenyl-phenanthridin-5-ium-3,8-diamine NON-POLYMER 55 29 . + data_comp_PZ5 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PZ5 C29 C CSP 0 43.012 21.881 0.444 -PZ5 C28 C CSP 0 42.187 21.726 1.274 -PZ5 C27 C CH2 0 41.118 21.587 2.295 -PZ5 C26 C CH2 0 40.005 22.614 2.122 -PZ5 C25 C CH2 0 38.877 22.474 3.128 -PZ5 C21 C CH2 0 39.190 23.084 4.489 -PZ5 C20 C CH2 0 38.940 24.585 4.522 -PZ5 N2 N NR6 1 39.326 25.208 5.817 -PZ5 C7 C CR6 0 40.574 25.874 5.915 -PZ5 C8 C CR6 0 41.472 25.941 4.722 -PZ5 C13 C CR16 0 41.469 27.061 3.887 -PZ5 C12 C CR16 0 42.303 27.117 2.783 -PZ5 C11 C CR16 0 43.149 26.064 2.495 -PZ5 C10 C CR16 0 43.164 24.951 3.311 -PZ5 C9 C CR16 0 42.334 24.885 4.417 -PZ5 C14 C CR66 0 40.986 26.491 7.161 -PZ5 C16 C CR66 0 40.130 26.427 8.311 -PZ5 C17 C CR16 0 40.581 27.047 9.503 -PZ5 C18 C CR16 0 41.790 27.688 9.569 -PZ5 C19 C CR6 0 42.642 27.756 8.437 -PZ5 N3 N NH2 0 43.849 28.403 8.526 -PZ5 C15 C CR16 0 42.241 27.166 7.259 -PZ5 C4 C CR66 0 38.845 25.733 8.203 -PZ5 C6 C CR66 0 38.465 25.124 6.930 -PZ5 C3 C CR16 0 37.950 25.632 9.297 -PZ5 C2 C CR16 0 36.750 24.980 9.183 -PZ5 C1 C CR6 0 36.362 24.381 7.958 -PZ5 N1 N NH2 0 35.155 23.735 7.873 -PZ5 C5 C CR16 0 37.198 24.451 6.863 -PZ5 H1 H H 0 43.679 22.123 -0.200 -PZ5 H2 H H 0 41.516 21.687 3.188 -PZ5 H3 H H 0 40.737 20.683 2.234 -PZ5 H4 H H 0 39.635 22.528 1.219 -PZ5 H5 H H 0 40.391 23.512 2.201 -PZ5 H6 H H 0 38.677 21.521 3.246 -PZ5 H7 H H 0 38.074 22.904 2.763 -PZ5 H8 H H 0 40.129 22.912 4.710 -PZ5 H9 H H 0 38.636 22.650 5.169 -PZ5 H10 H H 0 37.994 24.757 4.344 -PZ5 H11 H H 0 39.436 25.000 3.791 -PZ5 H12 H H 0 40.895 27.782 4.077 -PZ5 H13 H H 0 42.293 27.878 2.226 -PZ5 H14 H H 0 43.717 26.106 1.742 -PZ5 H15 H H 0 43.742 24.232 3.115 -PZ5 H16 H H 0 42.350 24.122 4.968 -PZ5 H17 H H 0 40.046 27.026 10.279 -PZ5 H18 H H 0 42.058 28.088 10.374 -PZ5 H19 H H 0 43.950 29.072 9.084 -PZ5 H20 H H 0 44.523 28.150 8.024 -PZ5 H21 H H 0 42.815 27.213 6.500 -PZ5 H22 H H 0 38.168 26.015 10.130 -PZ5 H23 H H 0 36.179 24.929 9.926 -PZ5 H24 H H 0 34.476 24.004 8.358 -PZ5 H25 H H 0 35.059 23.050 7.333 -PZ5 H26 H H 0 36.921 24.048 6.067 +PZ5 C29 C1 C CSP 0 43.292 22.562 0.329 +PZ5 C28 C2 C CSP 0 42.382 22.202 0.985 +PZ5 C27 C3 C CH2 0 41.254 21.754 1.805 +PZ5 C26 C4 C CH2 0 40.179 22.831 1.979 +PZ5 C25 C5 C CH2 0 39.096 22.545 3.041 +PZ5 C21 C6 C CH2 0 39.302 23.122 4.445 +PZ5 C20 C7 C CH2 0 38.818 24.560 4.577 +PZ5 N2 N1 N NH0 1 39.230 25.239 5.876 +PZ5 C7 C8 C CR6 0 40.545 25.818 5.960 +PZ5 C8 C9 C CR6 0 41.457 25.930 4.767 +PZ5 C13 C10 C CR16 0 41.150 26.655 3.616 +PZ5 C12 C11 C CR16 0 42.014 26.663 2.534 +PZ5 C11 C12 C CR16 0 43.144 25.882 2.542 +PZ5 C10 C13 C CR16 0 43.427 25.102 3.639 +PZ5 C9 C14 C CR16 0 42.567 25.086 4.724 +PZ5 C14 C15 C CR66 0 40.950 26.460 7.160 +PZ5 C16 C16 C CR66 0 40.108 26.438 8.298 +PZ5 C17 C17 C CR16 0 40.567 27.066 9.477 +PZ5 C18 C18 C CR16 0 41.773 27.698 9.534 +PZ5 C19 C19 C CR6 0 42.618 27.723 8.407 +PZ5 N3 N2 N NH2 0 43.832 28.353 8.482 +PZ5 C15 C20 C CR16 0 42.193 27.102 7.236 +PZ5 C4 C21 C CR66 0 38.812 25.779 8.236 +PZ5 C6 C22 C CR66 0 38.391 25.177 7.015 +PZ5 C3 C23 C CR16 0 37.939 25.720 9.349 +PZ5 C2 C24 C CR16 0 36.730 25.096 9.292 +PZ5 C1 C25 C CR6 0 36.293 24.492 8.093 +PZ5 N1 N3 N NH2 0 35.071 23.877 8.056 +PZ5 C5 C26 C CR16 0 37.118 24.538 6.974 +PZ5 H1 H1 H H 0 44.029 22.854 -0.201 +PZ5 H2 H2 H H 0 41.589 21.483 2.684 +PZ5 H3 H3 H H 0 40.853 20.964 1.389 +PZ5 H4 H4 H H 0 39.731 22.962 1.114 +PZ5 H5 H5 H H 0 40.623 23.679 2.200 +PZ5 H6 H6 H H 0 38.999 21.570 3.129 +PZ5 H7 H7 H H 0 38.237 22.872 2.691 +PZ5 H8 H8 H H 0 40.256 23.081 4.674 +PZ5 H9 H9 H H 0 38.818 22.562 5.090 +PZ5 H10 H10 H H 0 37.841 24.574 4.488 +PZ5 H11 H11 H H 0 39.160 25.079 3.819 +PZ5 H12 H12 H H 0 40.387 27.209 3.605 +PZ5 H13 H13 H H 0 41.819 27.199 1.783 +PZ5 H14 H14 H H 0 43.725 25.880 1.798 +PZ5 H15 H15 H H 0 44.201 24.565 3.647 +PZ5 H16 H16 H H 0 42.782 24.562 5.478 +PZ5 H17 H17 H H 0 40.033 27.081 10.243 +PZ5 H18 H18 H H 0 42.050 28.115 10.329 +PZ5 H19 H19 H H 0 44.091 28.743 9.230 +PZ5 H20 H20 H H 0 44.369 28.376 7.783 +PZ5 H21 H21 H H 0 42.764 27.127 6.488 +PZ5 H22 H22 H H 0 38.194 26.101 10.168 +PZ5 H23 H23 H H 0 36.178 25.068 10.052 +PZ5 H24 H24 H H 0 34.556 23.855 8.772 +PZ5 H25 H25 H H 0 34.785 23.496 7.314 +PZ5 H26 H26 H H 0 36.806 24.124 6.175 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PZ5 C29 C(CC)(H) +PZ5 C28 C(CCHH)(CH) +PZ5 C27 C(CCHH)(CC)(H)2 +PZ5 C26 C(CCHH)2(H)2 +PZ5 C25 C(CCHH)2(H)2 +PZ5 C21 C(CN[6a]HH)(CCHH)(H)2 +PZ5 C20 C(N[6a]C[6a,6a]C[6a])(CCHH)(H)2 +PZ5 N2 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]C[6a])(CCHH){1|H<1>,6|C<3>} +PZ5 C7 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a]C)(C[6a]C[6a]2){3|H<1>,6|C<3>} +PZ5 C8 C[6a](C[6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,4|C<3>} +PZ5 C13 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|N<3>,2|C<3>,2|H<1>} +PZ5 C12 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +PZ5 C11 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +PZ5 C10 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +PZ5 C9 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|N<3>,2|C<3>,2|H<1>} +PZ5 C14 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<3>,5|C<3>} +PZ5 C16 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){1|N<3>,3|H<1>,4|C<3>} +PZ5 C17 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|N<3>,4|C<3>} +PZ5 C18 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +PZ5 C19 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(NHH){1|H<1>,2|C<3>} +PZ5 N3 N(C[6a]C[6a]2)(H)2 +PZ5 C15 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(H){1|H<1>,1|N<3>,3|C<3>} +PZ5 C4 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H){1|C<4>,3|H<1>,4|C<3>} +PZ5 C6 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(N[6a]C[6a]C){1|H<1>,1|N<3>,4|C<3>} +PZ5 C3 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){2|N<3>,3|C<3>} +PZ5 C2 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +PZ5 C1 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(NHH){1|C<3>,1|H<1>,1|N<3>} +PZ5 N1 N(C[6a]C[6a]2)(H)2 +PZ5 C5 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]N)(H){1|C<4>,1|H<1>,3|C<3>} +PZ5 H1 H(CC) +PZ5 H2 H(CCCH) +PZ5 H3 H(CCCH) +PZ5 H4 H(CCCH) +PZ5 H5 H(CCCH) +PZ5 H6 H(CCCH) +PZ5 H7 H(CCCH) +PZ5 H8 H(CCCH) +PZ5 H9 H(CCCH) +PZ5 H10 H(CN[6a]CH) +PZ5 H11 H(CN[6a]CH) +PZ5 H12 H(C[6a]C[6a]2) +PZ5 H13 H(C[6a]C[6a]2) +PZ5 H14 H(C[6a]C[6a]2) +PZ5 H15 H(C[6a]C[6a]2) +PZ5 H16 H(C[6a]C[6a]2) +PZ5 H17 H(C[6a]C[6a,6a]C[6a]) +PZ5 H18 H(C[6a]C[6a]2) +PZ5 H19 H(NC[6a]H) +PZ5 H20 H(NC[6a]H) +PZ5 H21 H(C[6a]C[6a,6a]C[6a]) +PZ5 H22 H(C[6a]C[6a,6a]C[6a]) +PZ5 H23 H(C[6a]C[6a]2) +PZ5 H24 H(NC[6a]H) +PZ5 H25 H(NC[6a]H) +PZ5 H26 H(C[6a]C[6a,6a]C[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PZ5 C29 C28 TRIPLE n 1.180 0.0167 1.180 0.0167 -PZ5 C28 C27 SINGLE n 1.485 0.0200 1.485 0.0200 -PZ5 C27 C26 SINGLE n 1.524 0.0200 1.524 0.0200 -PZ5 C26 C25 SINGLE n 1.517 0.0200 1.517 0.0200 -PZ5 C12 C11 SINGLE y 1.376 0.0124 1.376 0.0124 -PZ5 C11 C10 DOUBLE y 1.376 0.0114 1.376 0.0114 -PZ5 C13 C12 DOUBLE y 1.382 0.0100 1.382 0.0100 -PZ5 C25 C21 SINGLE n 1.523 0.0117 1.523 0.0117 -PZ5 C10 C9 SINGLE y 1.382 0.0100 1.382 0.0100 -PZ5 C8 C13 SINGLE y 1.393 0.0105 1.393 0.0105 -PZ5 C21 C20 SINGLE n 1.519 0.0198 1.519 0.0198 -PZ5 C8 C9 DOUBLE y 1.393 0.0105 1.393 0.0105 -PZ5 C20 N2 SINGLE n 1.478 0.0100 1.478 0.0100 -PZ5 C7 C8 SINGLE n 1.490 0.0100 1.490 0.0100 -PZ5 N2 C7 DOUBLE y 1.390 0.0144 1.390 0.0144 -PZ5 C7 C14 SINGLE y 1.426 0.0168 1.426 0.0168 -PZ5 N2 C6 SINGLE y 1.395 0.0100 1.395 0.0100 -PZ5 C6 C5 DOUBLE y 1.416 0.0140 1.416 0.0140 -PZ5 C1 C5 SINGLE y 1.376 0.0122 1.376 0.0122 -PZ5 C4 C6 SINGLE y 1.432 0.0200 1.432 0.0200 -PZ5 C14 C15 DOUBLE y 1.419 0.0103 1.419 0.0103 -PZ5 C14 C16 SINGLE y 1.425 0.0136 1.425 0.0136 -PZ5 C19 C15 SINGLE y 1.375 0.0100 1.375 0.0100 -PZ5 C1 N1 SINGLE n 1.372 0.0200 1.372 0.0200 -PZ5 C2 C1 DOUBLE y 1.417 0.0114 1.417 0.0114 -PZ5 C16 C4 SINGLE y 1.455 0.0116 1.455 0.0116 -PZ5 C4 C3 DOUBLE y 1.409 0.0100 1.409 0.0100 -PZ5 C16 C17 DOUBLE y 1.409 0.0100 1.409 0.0100 -PZ5 C19 N3 SINGLE n 1.372 0.0200 1.372 0.0200 -PZ5 C18 C19 DOUBLE y 1.417 0.0114 1.417 0.0114 -PZ5 C3 C2 SINGLE y 1.369 0.0100 1.369 0.0100 -PZ5 C17 C18 SINGLE y 1.369 0.0100 1.369 0.0100 -PZ5 C29 H1 SINGLE n 1.048 0.0100 0.950 0.0200 -PZ5 C27 H2 SINGLE n 1.089 0.0100 0.983 0.0183 -PZ5 C27 H3 SINGLE n 1.089 0.0100 0.983 0.0183 -PZ5 C26 H4 SINGLE n 1.089 0.0100 0.980 0.0146 -PZ5 C26 H5 SINGLE n 1.089 0.0100 0.980 0.0146 -PZ5 C25 H6 SINGLE n 1.089 0.0100 0.981 0.0163 -PZ5 C25 H7 SINGLE n 1.089 0.0100 0.981 0.0163 -PZ5 C21 H8 SINGLE n 1.089 0.0100 0.980 0.0160 -PZ5 C21 H9 SINGLE n 1.089 0.0100 0.980 0.0160 -PZ5 C20 H10 SINGLE n 1.089 0.0100 0.980 0.0158 -PZ5 C20 H11 SINGLE n 1.089 0.0100 0.980 0.0158 -PZ5 C13 H12 SINGLE n 1.082 0.0130 0.941 0.0145 -PZ5 C12 H13 SINGLE n 1.082 0.0130 0.943 0.0180 -PZ5 C11 H14 SINGLE n 1.082 0.0130 0.944 0.0161 -PZ5 C10 H15 SINGLE n 1.082 0.0130 0.943 0.0180 -PZ5 C9 H16 SINGLE n 1.082 0.0130 0.941 0.0145 -PZ5 C17 H17 SINGLE n 1.082 0.0130 0.948 0.0200 -PZ5 C18 H18 SINGLE n 1.082 0.0130 0.938 0.0125 -PZ5 N3 H19 SINGLE n 1.016 0.0100 0.877 0.0200 -PZ5 N3 H20 SINGLE n 1.016 0.0100 0.877 0.0200 -PZ5 C15 H21 SINGLE n 1.082 0.0130 0.956 0.0200 -PZ5 C3 H22 SINGLE n 1.082 0.0130 0.948 0.0200 -PZ5 C2 H23 SINGLE n 1.082 0.0130 0.938 0.0125 -PZ5 N1 H24 SINGLE n 1.016 0.0100 0.877 0.0200 -PZ5 N1 H25 SINGLE n 1.016 0.0100 0.877 0.0200 -PZ5 C5 H26 SINGLE n 1.082 0.0130 0.936 0.0106 +PZ5 C29 C28 TRIPLE n 1.178 0.0132 1.178 0.0132 +PZ5 C28 C27 SINGLE n 1.465 0.0110 1.465 0.0110 +PZ5 C27 C26 SINGLE n 1.523 0.0200 1.523 0.0200 +PZ5 C26 C25 SINGLE n 1.518 0.0200 1.518 0.0200 +PZ5 C12 C11 SINGLE y 1.376 0.0151 1.376 0.0151 +PZ5 C11 C10 DOUBLE y 1.376 0.0130 1.376 0.0130 +PZ5 C13 C12 DOUBLE y 1.385 0.0100 1.385 0.0100 +PZ5 C25 C21 SINGLE n 1.525 0.0100 1.525 0.0100 +PZ5 C10 C9 SINGLE y 1.385 0.0100 1.385 0.0100 +PZ5 C8 C13 SINGLE y 1.391 0.0100 1.391 0.0100 +PZ5 C21 C20 SINGLE n 1.517 0.0100 1.517 0.0100 +PZ5 C8 C9 DOUBLE y 1.391 0.0100 1.391 0.0100 +PZ5 C20 N2 SINGLE n 1.480 0.0179 1.480 0.0179 +PZ5 C7 C8 SINGLE n 1.481 0.0143 1.481 0.0143 +PZ5 N2 C7 DOUBLE y 1.379 0.0200 1.379 0.0200 +PZ5 C7 C14 SINGLE y 1.409 0.0100 1.409 0.0100 +PZ5 N2 C6 SINGLE y 1.400 0.0100 1.400 0.0100 +PZ5 C6 C5 DOUBLE y 1.395 0.0161 1.395 0.0161 +PZ5 C1 C5 SINGLE y 1.393 0.0100 1.393 0.0100 +PZ5 C4 C6 SINGLE y 1.399 0.0200 1.399 0.0200 +PZ5 C14 C15 DOUBLE y 1.392 0.0100 1.392 0.0100 +PZ5 C14 C16 SINGLE y 1.410 0.0124 1.410 0.0124 +PZ5 C19 C15 SINGLE y 1.393 0.0100 1.393 0.0100 +PZ5 C1 N1 SINGLE n 1.359 0.0174 1.359 0.0174 +PZ5 C2 C1 DOUBLE y 1.418 0.0100 1.418 0.0100 +PZ5 C16 C4 SINGLE y 1.448 0.0100 1.448 0.0100 +PZ5 C4 C3 DOUBLE y 1.403 0.0124 1.403 0.0124 +PZ5 C16 C17 DOUBLE y 1.405 0.0100 1.405 0.0100 +PZ5 C19 N3 SINGLE n 1.361 0.0172 1.361 0.0172 +PZ5 C18 C19 DOUBLE y 1.415 0.0110 1.415 0.0110 +PZ5 C3 C2 SINGLE y 1.370 0.0141 1.370 0.0141 +PZ5 C17 C18 SINGLE y 1.370 0.0141 1.370 0.0141 +PZ5 C29 H1 SINGLE n 1.044 0.0220 0.953 0.0200 +PZ5 C27 H2 SINGLE n 1.092 0.0100 0.979 0.0200 +PZ5 C27 H3 SINGLE n 1.092 0.0100 0.979 0.0200 +PZ5 C26 H4 SINGLE n 1.092 0.0100 0.982 0.0149 +PZ5 C26 H5 SINGLE n 1.092 0.0100 0.982 0.0149 +PZ5 C25 H6 SINGLE n 1.092 0.0100 0.982 0.0163 +PZ5 C25 H7 SINGLE n 1.092 0.0100 0.982 0.0163 +PZ5 C21 H8 SINGLE n 1.092 0.0100 0.982 0.0161 +PZ5 C21 H9 SINGLE n 1.092 0.0100 0.982 0.0161 +PZ5 C20 H10 SINGLE n 1.092 0.0100 0.985 0.0122 +PZ5 C20 H11 SINGLE n 1.092 0.0100 0.985 0.0122 +PZ5 C13 H12 SINGLE n 1.085 0.0150 0.943 0.0155 +PZ5 C12 H13 SINGLE n 1.085 0.0150 0.943 0.0175 +PZ5 C11 H14 SINGLE n 1.085 0.0150 0.944 0.0170 +PZ5 C10 H15 SINGLE n 1.085 0.0150 0.943 0.0175 +PZ5 C9 H16 SINGLE n 1.085 0.0150 0.943 0.0155 +PZ5 C17 H17 SINGLE n 1.085 0.0150 0.936 0.0100 +PZ5 C18 H18 SINGLE n 1.085 0.0150 0.940 0.0176 +PZ5 N3 H19 SINGLE n 1.013 0.0120 0.880 0.0200 +PZ5 N3 H20 SINGLE n 1.013 0.0120 0.880 0.0200 +PZ5 C15 H21 SINGLE n 1.085 0.0150 0.951 0.0200 +PZ5 C3 H22 SINGLE n 1.085 0.0150 0.943 0.0147 +PZ5 C2 H23 SINGLE n 1.085 0.0150 0.940 0.0176 +PZ5 N1 H24 SINGLE n 1.013 0.0120 0.880 0.0200 +PZ5 N1 H25 SINGLE n 1.013 0.0120 0.880 0.0200 +PZ5 C5 H26 SINGLE n 1.085 0.0150 0.963 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -151,104 +212,105 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PZ5 C28 C29 H1 179.884 1.50 -PZ5 C29 C28 C27 177.570 1.50 -PZ5 C28 C27 C26 112.608 2.15 -PZ5 C28 C27 H2 108.843 1.50 -PZ5 C28 C27 H3 108.843 1.50 -PZ5 C26 C27 H2 109.246 1.50 -PZ5 C26 C27 H3 109.246 1.50 -PZ5 H2 C27 H3 107.879 1.85 -PZ5 C27 C26 C25 113.671 1.89 -PZ5 C27 C26 H4 108.651 1.50 -PZ5 C27 C26 H5 108.651 1.50 -PZ5 C25 C26 H4 108.698 1.50 -PZ5 C25 C26 H5 108.698 1.50 -PZ5 H4 C26 H5 107.646 1.50 -PZ5 C26 C25 C21 113.592 1.50 -PZ5 C26 C25 H6 108.698 1.50 -PZ5 C26 C25 H7 108.698 1.50 -PZ5 C21 C25 H6 108.867 1.50 -PZ5 C21 C25 H7 108.867 1.50 -PZ5 H6 C25 H7 107.646 1.50 -PZ5 C25 C21 C20 112.194 2.18 -PZ5 C25 C21 H8 109.173 1.50 -PZ5 C25 C21 H9 109.173 1.50 -PZ5 C20 C21 H8 109.086 1.50 -PZ5 C20 C21 H9 109.086 1.50 -PZ5 H8 C21 H9 107.954 1.50 -PZ5 C21 C20 N2 112.992 1.50 -PZ5 C21 C20 H10 109.167 1.50 -PZ5 C21 C20 H11 109.167 1.50 -PZ5 N2 C20 H10 109.072 1.50 -PZ5 N2 C20 H11 109.072 1.50 -PZ5 H10 C20 H11 107.813 1.50 -PZ5 C20 N2 C7 119.628 1.50 -PZ5 C20 N2 C6 119.739 1.50 -PZ5 C7 N2 C6 120.633 1.50 -PZ5 C8 C7 N2 119.470 1.50 -PZ5 C8 C7 C14 121.148 2.04 -PZ5 N2 C7 C14 119.382 1.65 -PZ5 C13 C8 C9 118.526 1.50 -PZ5 C13 C8 C7 120.737 1.56 -PZ5 C9 C8 C7 120.737 1.56 -PZ5 C12 C13 C8 120.548 1.50 -PZ5 C12 C13 H12 119.728 1.50 -PZ5 C8 C13 H12 119.724 1.50 -PZ5 C11 C12 C13 120.238 1.50 -PZ5 C11 C12 H13 119.933 1.50 -PZ5 C13 C12 H13 119.829 1.50 -PZ5 C12 C11 C10 119.902 1.50 -PZ5 C12 C11 H14 120.049 1.50 -PZ5 C10 C11 H14 120.049 1.50 -PZ5 C11 C10 C9 120.238 1.50 -PZ5 C11 C10 H15 119.933 1.50 -PZ5 C9 C10 H15 119.829 1.50 -PZ5 C10 C9 C8 120.548 1.50 -PZ5 C10 C9 H16 119.728 1.50 -PZ5 C8 C9 H16 119.724 1.50 -PZ5 C7 C14 C15 120.082 1.50 -PZ5 C7 C14 C16 119.980 1.50 -PZ5 C15 C14 C16 119.938 1.50 -PZ5 C14 C16 C4 119.814 1.50 -PZ5 C14 C16 C17 118.667 1.50 -PZ5 C4 C16 C17 121.518 1.50 -PZ5 C16 C17 C18 121.315 1.50 -PZ5 C16 C17 H17 119.589 1.50 -PZ5 C18 C17 H17 119.097 1.50 -PZ5 C19 C18 C17 120.764 1.50 -PZ5 C19 C18 H18 119.639 1.50 -PZ5 C17 C18 H18 119.597 1.50 -PZ5 C15 C19 N3 121.072 1.50 -PZ5 C15 C19 C18 118.816 1.50 -PZ5 N3 C19 C18 120.112 1.50 -PZ5 C19 N3 H19 120.146 2.42 -PZ5 C19 N3 H20 120.146 2.42 -PZ5 H19 N3 H20 119.708 3.00 -PZ5 C14 C15 C19 120.500 1.50 -PZ5 C14 C15 H21 119.496 1.50 -PZ5 C19 C15 H21 120.004 1.50 -PZ5 C6 C4 C16 119.927 1.50 -PZ5 C6 C4 C3 119.516 1.50 -PZ5 C16 C4 C3 120.558 1.50 -PZ5 N2 C6 C5 120.220 1.50 -PZ5 N2 C6 C4 120.264 1.50 -PZ5 C5 C6 C4 119.516 1.50 -PZ5 C4 C3 C2 121.065 1.50 -PZ5 C4 C3 H22 119.911 1.50 -PZ5 C2 C3 H22 119.024 1.50 -PZ5 C1 C2 C3 120.515 1.50 -PZ5 C1 C2 H23 119.764 1.50 -PZ5 C3 C2 H23 119.721 1.50 -PZ5 C5 C1 N1 120.839 1.50 -PZ5 C5 C1 C2 119.281 2.03 -PZ5 N1 C1 C2 119.879 1.50 -PZ5 C1 N1 H24 120.146 2.42 -PZ5 C1 N1 H25 120.146 2.42 -PZ5 H24 N1 H25 119.708 3.00 -PZ5 C6 C5 C1 120.107 2.81 -PZ5 C6 C5 H26 119.988 1.50 -PZ5 C1 C5 H26 119.905 1.50 +PZ5 C28 C29 H1 180.000 3.00 +PZ5 C29 C28 C27 180.000 3.00 +PZ5 C28 C27 C26 113.216 3.00 +PZ5 C28 C27 H2 108.996 1.50 +PZ5 C28 C27 H3 108.996 1.50 +PZ5 C26 C27 H2 109.283 1.50 +PZ5 C26 C27 H3 109.283 1.50 +PZ5 H2 C27 H3 107.484 3.00 +PZ5 C27 C26 C25 113.762 2.39 +PZ5 C27 C26 H4 108.822 1.50 +PZ5 C27 C26 H5 108.822 1.50 +PZ5 C25 C26 H4 108.648 1.50 +PZ5 C25 C26 H5 108.648 1.50 +PZ5 H4 C26 H5 107.566 1.82 +PZ5 C26 C25 C21 114.119 3.00 +PZ5 C26 C25 H6 108.648 1.50 +PZ5 C26 C25 H7 108.648 1.50 +PZ5 C21 C25 H6 108.667 1.50 +PZ5 C21 C25 H7 108.667 1.50 +PZ5 H6 C25 H7 107.566 1.82 +PZ5 C25 C21 C20 111.270 1.50 +PZ5 C25 C21 H8 108.972 1.50 +PZ5 C25 C21 H9 108.972 1.50 +PZ5 C20 C21 H8 109.263 1.50 +PZ5 C20 C21 H9 109.263 1.50 +PZ5 H8 C21 H9 107.808 1.50 +PZ5 C21 C20 N2 112.352 2.98 +PZ5 C21 C20 H10 109.047 1.50 +PZ5 C21 C20 H11 109.047 1.50 +PZ5 N2 C20 H10 108.910 1.50 +PZ5 N2 C20 H11 108.910 1.50 +PZ5 H10 C20 H11 107.864 1.50 +PZ5 C20 N2 C7 119.251 2.11 +PZ5 C20 N2 C6 119.643 1.69 +PZ5 C7 N2 C6 121.106 3.00 +PZ5 C8 C7 N2 119.049 3.00 +PZ5 C8 C7 C14 121.470 3.00 +PZ5 N2 C7 C14 119.481 3.00 +PZ5 C13 C8 C9 119.026 1.50 +PZ5 C13 C8 C7 120.487 3.00 +PZ5 C9 C8 C7 120.487 3.00 +PZ5 C12 C13 C8 120.279 1.50 +PZ5 C12 C13 H12 119.830 1.50 +PZ5 C8 C13 H12 119.892 1.50 +PZ5 C11 C12 C13 120.259 1.50 +PZ5 C11 C12 H13 119.953 1.50 +PZ5 C13 C12 H13 119.788 1.50 +PZ5 C12 C11 C10 119.898 1.50 +PZ5 C12 C11 H14 120.051 1.50 +PZ5 C10 C11 H14 120.051 1.50 +PZ5 C11 C10 C9 120.259 1.50 +PZ5 C11 C10 H15 119.953 1.50 +PZ5 C9 C10 H15 119.788 1.50 +PZ5 C10 C9 C8 120.279 1.50 +PZ5 C10 C9 H16 119.830 1.50 +PZ5 C8 C9 H16 119.892 1.50 +PZ5 C7 C14 C15 119.584 1.50 +PZ5 C7 C14 C16 120.051 1.50 +PZ5 C15 C14 C16 120.365 1.50 +PZ5 C14 C16 C4 120.391 1.50 +PZ5 C14 C16 C17 118.716 1.50 +PZ5 C4 C16 C17 120.892 1.50 +PZ5 C16 C17 C18 121.117 1.50 +PZ5 C16 C17 H17 119.613 1.50 +PZ5 C18 C17 H17 119.270 1.50 +PZ5 C19 C18 C17 120.517 1.50 +PZ5 C19 C18 H18 119.418 1.50 +PZ5 C17 C18 H18 120.065 1.50 +PZ5 C15 C19 N3 121.295 1.50 +PZ5 C15 C19 C18 119.275 3.00 +PZ5 N3 C19 C18 119.430 1.50 +PZ5 C19 N3 H19 119.925 3.00 +PZ5 C19 N3 H20 119.925 3.00 +PZ5 H19 N3 H20 120.151 3.00 +PZ5 C14 C15 C19 120.009 1.50 +PZ5 C14 C15 H21 119.879 1.50 +PZ5 C19 C15 H21 120.111 1.50 +PZ5 C6 C4 C16 119.637 1.50 +PZ5 C6 C4 C3 118.422 1.50 +PZ5 C16 C4 C3 121.941 1.50 +PZ5 N2 C6 C5 120.001 1.50 +PZ5 N2 C6 C4 119.334 3.00 +PZ5 C5 C6 C4 120.666 2.17 +PZ5 C4 C3 C2 121.115 1.50 +PZ5 C4 C3 H22 119.524 1.50 +PZ5 C2 C3 H22 119.361 1.50 +PZ5 C1 C2 C3 120.514 1.50 +PZ5 C1 C2 H23 119.419 1.50 +PZ5 C3 C2 H23 120.066 1.50 +PZ5 C5 C1 N1 121.445 1.50 +PZ5 C5 C1 C2 119.302 1.50 +PZ5 N1 C1 C2 119.253 1.50 +PZ5 C1 N1 H24 119.925 3.00 +PZ5 C1 N1 H25 119.925 3.00 +PZ5 H24 N1 H25 120.151 3.00 +PZ5 C6 C5 C1 119.981 1.50 +PZ5 C6 C5 H26 119.985 1.50 +PZ5 C1 C5 H26 120.034 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -259,105 +321,148 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PZ5 other_tor_1 C27 C28 C29 H1 180.000 10.0 1 -PZ5 const_sp2_sp2_5 C11 C12 C13 C8 0.000 5.0 2 -PZ5 const_sp2_sp2_9 C10 C11 C12 C13 0.000 5.0 2 -PZ5 const_13 C9 C10 C11 C12 0.000 10.0 2 -PZ5 const_17 C11 C10 C9 C8 0.000 10.0 2 -PZ5 const_49 C7 C14 C16 C4 0.000 10.0 2 -PZ5 const_23 C7 C14 C15 C19 180.000 10.0 2 -PZ5 const_37 C14 C16 C17 C18 0.000 10.0 2 -PZ5 const_53 C14 C16 C4 C6 0.000 10.0 2 -PZ5 const_33 C16 C17 C18 C19 0.000 10.0 2 -PZ5 const_30 C17 C18 C19 N3 180.000 10.0 2 -PZ5 sp2_sp2_9 C15 C19 N3 H19 180.000 5.0 2 -PZ5 const_26 C14 C15 C19 N3 180.000 10.0 2 -PZ5 sp3_sp3_1 C29 C28 C27 C26 180.000 10.0 3 -PZ5 const_57 C16 C4 C6 N2 0.000 10.0 2 -PZ5 const_85 C2 C3 C4 C6 0.000 10.0 2 -PZ5 const_62 C1 C5 C6 N2 180.000 10.0 2 -PZ5 const_73 C1 C2 C3 C4 0.000 10.0 2 -PZ5 const_71 N1 C1 C2 C3 180.000 10.0 2 -PZ5 sp2_sp2_5 C5 C1 N1 H24 180.000 5.0 2 -PZ5 const_67 N1 C1 C5 C6 180.000 10.0 2 -PZ5 sp3_sp3_4 C25 C26 C27 C28 180.000 10.0 3 -PZ5 sp3_sp3_13 C21 C25 C26 C27 180.000 10.0 3 -PZ5 sp3_sp3_22 C20 C21 C25 C26 180.000 10.0 3 -PZ5 sp3_sp3_31 N2 C20 C21 C25 180.000 10.0 3 -PZ5 sp2_sp3_2 C7 N2 C20 C21 -90.000 10.0 6 -PZ5 const_84 C5 C6 N2 C20 0.000 10.0 2 -PZ5 const_44 C8 C7 N2 C20 0.000 10.0 2 -PZ5 const_48 C15 C14 C7 C8 0.000 10.0 2 -PZ5 sp2_sp2_1 N2 C7 C8 C13 180.000 5.0 2 -PZ5 const_sp2_sp2_1 C12 C13 C8 C9 0.000 5.0 2 -PZ5 const_77 C13 C8 C9 C10 0.000 10.0 2 +PZ5 const_0 C11 C12 C13 C8 0.000 0.0 1 +PZ5 const_1 C10 C11 C12 C13 0.000 0.0 1 +PZ5 const_2 C9 C10 C11 C12 0.000 0.0 1 +PZ5 const_3 C11 C10 C9 C8 0.000 0.0 1 +PZ5 const_4 C7 C14 C16 C4 0.000 0.0 1 +PZ5 const_5 C7 C14 C15 C19 180.000 0.0 1 +PZ5 const_6 C14 C16 C17 C18 0.000 0.0 1 +PZ5 const_7 C14 C16 C4 C6 0.000 0.0 1 +PZ5 const_8 C16 C17 C18 C19 0.000 0.0 1 +PZ5 const_9 C17 C18 C19 N3 180.000 0.0 1 +PZ5 sp2_sp2_1 C15 C19 N3 H19 180.000 5.0 2 +PZ5 const_10 C14 C15 C19 N3 180.000 0.0 1 +PZ5 const_11 C16 C4 C6 N2 0.000 0.0 1 +PZ5 const_12 C2 C3 C4 C6 0.000 0.0 1 +PZ5 const_13 C1 C5 C6 N2 180.000 0.0 1 +PZ5 const_14 C1 C2 C3 C4 0.000 0.0 1 +PZ5 const_15 N1 C1 C2 C3 180.000 0.0 1 +PZ5 sp2_sp2_2 C5 C1 N1 H24 180.000 5.0 2 +PZ5 const_16 N1 C1 C5 C6 180.000 0.0 1 +PZ5 sp3_sp3_1 C25 C26 C27 C28 180.000 10.0 3 +PZ5 sp3_sp3_2 C21 C25 C26 C27 180.000 10.0 3 +PZ5 sp3_sp3_3 C20 C21 C25 C26 180.000 10.0 3 +PZ5 sp3_sp3_4 N2 C20 C21 C25 180.000 10.0 3 +PZ5 sp2_sp3_1 C7 N2 C20 C21 -90.000 20.0 6 +PZ5 const_17 C5 C6 N2 C20 0.000 0.0 1 +PZ5 const_18 C8 C7 N2 C20 0.000 0.0 1 +PZ5 const_19 C15 C14 C7 C8 0.000 0.0 1 +PZ5 sp2_sp2_3 N2 C7 C8 C13 180.000 5.0 2 +PZ5 const_20 C12 C13 C8 C9 0.000 0.0 1 +PZ5 const_21 C13 C8 C9 C10 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PZ5 plan-1 C1 0.020 -PZ5 plan-1 C14 0.020 -PZ5 plan-1 C15 0.020 -PZ5 plan-1 C16 0.020 -PZ5 plan-1 C17 0.020 -PZ5 plan-1 C18 0.020 -PZ5 plan-1 C19 0.020 -PZ5 plan-1 C2 0.020 -PZ5 plan-1 C20 0.020 -PZ5 plan-1 C3 0.020 -PZ5 plan-1 C4 0.020 -PZ5 plan-1 C5 0.020 -PZ5 plan-1 C6 0.020 -PZ5 plan-1 C7 0.020 -PZ5 plan-1 C8 0.020 -PZ5 plan-1 H17 0.020 -PZ5 plan-1 H18 0.020 -PZ5 plan-1 H21 0.020 -PZ5 plan-1 H22 0.020 -PZ5 plan-1 H23 0.020 -PZ5 plan-1 H26 0.020 -PZ5 plan-1 N1 0.020 -PZ5 plan-1 N2 0.020 -PZ5 plan-1 N3 0.020 -PZ5 plan-2 C10 0.020 -PZ5 plan-2 C11 0.020 -PZ5 plan-2 C12 0.020 -PZ5 plan-2 C13 0.020 -PZ5 plan-2 C7 0.020 -PZ5 plan-2 C8 0.020 -PZ5 plan-2 C9 0.020 -PZ5 plan-2 H12 0.020 -PZ5 plan-2 H13 0.020 -PZ5 plan-2 H14 0.020 -PZ5 plan-2 H15 0.020 -PZ5 plan-2 H16 0.020 -PZ5 plan-3 C19 0.020 -PZ5 plan-3 H19 0.020 -PZ5 plan-3 H20 0.020 -PZ5 plan-3 N3 0.020 -PZ5 plan-4 C1 0.020 -PZ5 plan-4 H24 0.020 -PZ5 plan-4 H25 0.020 -PZ5 plan-4 N1 0.020 +PZ5 plan-1 C10 0.020 +PZ5 plan-1 C11 0.020 +PZ5 plan-1 C12 0.020 +PZ5 plan-1 C13 0.020 +PZ5 plan-1 C7 0.020 +PZ5 plan-1 C8 0.020 +PZ5 plan-1 C9 0.020 +PZ5 plan-1 H12 0.020 +PZ5 plan-1 H13 0.020 +PZ5 plan-1 H14 0.020 +PZ5 plan-1 H15 0.020 +PZ5 plan-1 H16 0.020 +PZ5 plan-2 C14 0.020 +PZ5 plan-2 C15 0.020 +PZ5 plan-2 C16 0.020 +PZ5 plan-2 C17 0.020 +PZ5 plan-2 C18 0.020 +PZ5 plan-2 C19 0.020 +PZ5 plan-2 C4 0.020 +PZ5 plan-2 C7 0.020 +PZ5 plan-2 H17 0.020 +PZ5 plan-2 H18 0.020 +PZ5 plan-2 H21 0.020 +PZ5 plan-2 N3 0.020 +PZ5 plan-3 C14 0.020 +PZ5 plan-3 C15 0.020 +PZ5 plan-3 C16 0.020 +PZ5 plan-3 C17 0.020 +PZ5 plan-3 C20 0.020 +PZ5 plan-3 C3 0.020 +PZ5 plan-3 C4 0.020 +PZ5 plan-3 C5 0.020 +PZ5 plan-3 C6 0.020 +PZ5 plan-3 C7 0.020 +PZ5 plan-3 C8 0.020 +PZ5 plan-3 N2 0.020 +PZ5 plan-4 C1 0.020 +PZ5 plan-4 C16 0.020 +PZ5 plan-4 C2 0.020 +PZ5 plan-4 C3 0.020 +PZ5 plan-4 C4 0.020 +PZ5 plan-4 C5 0.020 +PZ5 plan-4 C6 0.020 +PZ5 plan-4 H22 0.020 +PZ5 plan-4 H23 0.020 +PZ5 plan-4 H26 0.020 +PZ5 plan-4 N1 0.020 +PZ5 plan-4 N2 0.020 +PZ5 plan-5 C19 0.020 +PZ5 plan-5 H19 0.020 +PZ5 plan-5 H20 0.020 +PZ5 plan-5 N3 0.020 +PZ5 plan-6 C1 0.020 +PZ5 plan-6 H24 0.020 +PZ5 plan-6 H25 0.020 +PZ5 plan-6 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PZ5 ring-1 C8 YES +PZ5 ring-1 C13 YES +PZ5 ring-1 C12 YES +PZ5 ring-1 C11 YES +PZ5 ring-1 C10 YES +PZ5 ring-1 C9 YES +PZ5 ring-2 C14 YES +PZ5 ring-2 C16 YES +PZ5 ring-2 C17 YES +PZ5 ring-2 C18 YES +PZ5 ring-2 C19 YES +PZ5 ring-2 C15 YES +PZ5 ring-3 N2 YES +PZ5 ring-3 C7 YES +PZ5 ring-3 C14 YES +PZ5 ring-3 C16 YES +PZ5 ring-3 C4 YES +PZ5 ring-3 C6 YES +PZ5 ring-4 C4 YES +PZ5 ring-4 C6 YES +PZ5 ring-4 C3 YES +PZ5 ring-4 C2 YES +PZ5 ring-4 C1 YES +PZ5 ring-4 C5 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -PZ5 InChI InChI 1.03 InChI=1S/C26H25N3/c1-2-3-4-5-9-16-29-25-18-21(28)13-15-23(25)22-14-12-20(27)17-24(22)26(29)19-10-7-6-8-11-19/h1,6-8,10-15,17-18,28H,3-5,9,16,27H2/p+1 -PZ5 InChIKey InChI 1.03 WJXZOVZRCNSPKF-UHFFFAOYSA-O -PZ5 SMILES_CANONICAL CACTVS 3.385 Nc1ccc2c3ccc(N)cc3[n+](CCCCCC#C)c(c4ccccc4)c2c1 -PZ5 SMILES CACTVS 3.385 Nc1ccc2c3ccc(N)cc3[n+](CCCCCC#C)c(c4ccccc4)c2c1 -PZ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 C#CCCCCC[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N -PZ5 SMILES "OpenEye OEToolkits" 2.0.4 C#CCCCCC[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N +PZ5 InChI InChI 1.03 "InChI=1S/C26H25N3/c1-2-3-4-5-9-16-29-25-18-21(28)13-15-23(25)22-14-12-20(27)17-24(22)26(29)19-10-7-6-8-11-19/h1,6-8,10-15,17-18,28H,3-5,9,16,27H2/p+1" +PZ5 InChIKey InChI 1.03 WJXZOVZRCNSPKF-UHFFFAOYSA-O +PZ5 SMILES_CANONICAL CACTVS 3.385 "Nc1ccc2c3ccc(N)cc3[n+](CCCCCC#C)c(c4ccccc4)c2c1" +PZ5 SMILES CACTVS 3.385 "Nc1ccc2c3ccc(N)cc3[n+](CCCCCC#C)c(c4ccccc4)c2c1" +PZ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C#CCCCCC[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N" +PZ5 SMILES "OpenEye OEToolkits" 2.0.4 "C#CCCCCC[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -PZ5 acedrg 243 "dictionary generator" -PZ5 acedrg_database 11 "data source" -PZ5 rdkit 2017.03.2 "Chemoinformatics tool" -PZ5 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PZ5 acedrg 326 "dictionary generator" +PZ5 acedrg_database 12 "data source" +PZ5 rdkit 2023.03.3 "Chemoinformatics tool" +PZ5 servalcat 0.4.120 'optimization tool' diff --git a/p/PZK.cif b/p/PZK.cif index 8d83c9fc2..a61299c4c 100644 --- a/p/PZK.cif +++ b/p/PZK.cif @@ -7,97 +7,136 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PZK PZK 4-azanyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile NON-POLYMER 33 22 . +PZK PZK "4-azanyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile" NON-POLYMER 33 22 . data_comp_PZK loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PZK C10 C CR5 0 20.168 15.298 34.259 -PZK N12 N NR5 0 20.922 14.995 36.288 -PZK C15 C CH2 0 21.253 14.472 37.610 -PZK C17 C CR16 0 22.992 12.753 37.018 -PZK C20 C CR6 0 24.909 14.047 38.465 -PZK C21 C CR16 0 23.638 14.576 38.419 -PZK N01 N NH2 0 19.388 13.200 29.843 -PZK C02 C CR6 0 19.123 14.103 30.802 -PZK N03 N NRD6 0 18.129 14.976 30.569 -PZK C04 C CR16 0 17.864 15.875 31.519 -PZK N05 N NRD6 0 18.499 15.989 32.690 -PZK C06 C CR6 0 19.506 15.131 32.965 -PZK C07 C CR6 0 19.852 14.151 32.018 -PZK C08 C CSP 0 20.914 13.210 32.254 -PZK N09 N NSP 0 21.732 12.428 32.451 -PZK C11 C CR15 0 20.199 14.415 35.319 -PZK N13 N NRD5 0 21.364 16.218 35.910 -PZK C14 C CR15 0 20.912 16.414 34.680 -PZK C16 C CR6 0 22.657 13.923 37.686 -PZK C18 C CR16 0 24.283 12.245 37.084 -PZK C19 C CR16 0 25.259 12.894 37.815 -PZK F22 F F 0 25.857 14.699 39.188 -PZK H1 H H 0 20.619 13.762 37.835 -PZK H2 H H 0 21.148 15.188 38.268 -PZK H3 H H 0 22.336 12.298 36.515 -PZK H4 H H 0 23.423 15.388 38.887 -PZK H5 H H 0 19.139 12.365 29.949 -PZK H6 H H 0 19.808 13.447 29.114 -PZK H7 H H 0 17.163 16.487 31.348 -PZK H8 H H 0 19.790 13.567 35.349 -PZK H9 H H 0 21.080 17.196 34.182 -PZK H10 H H 0 24.498 11.446 36.625 -PZK H11 H H 0 26.140 12.555 37.865 +PZK C10 C1 C CR5 0 20.024 15.297 34.459 +PZK N12 N1 N NH0 0 20.674 14.993 36.544 +PZK C15 C2 C CH2 0 21.170 14.466 37.812 +PZK C17 C3 C CR16 0 22.801 12.590 37.415 +PZK C20 C4 C CR6 0 24.934 14.234 37.778 +PZK C21 C5 C CR16 0 23.669 14.756 37.884 +PZK N01 N2 N NH2 0 19.633 13.136 29.956 +PZK C02 C6 C CR6 0 19.437 14.119 30.851 +PZK N03 N3 N N20 0 18.760 15.202 30.421 +PZK C04 C7 C CR16 0 18.561 16.179 31.298 +PZK N05 N4 N N20 0 18.963 16.200 32.570 +PZK C06 C8 C CR6 0 19.654 15.144 33.049 +PZK C07 C9 C CR6 0 19.899 14.050 32.190 +PZK C08 C10 C CSP 0 20.625 12.887 32.612 +PZK N09 N5 N NSP 0 21.203 11.957 32.940 +PZK C11 C11 C CR15 0 20.514 14.366 35.374 +PZK N13 N6 N N20 0 20.304 16.284 36.474 +PZK C14 C12 C CR15 0 19.900 16.471 35.226 +PZK C16 C13 C CR6 0 22.576 13.926 37.704 +PZK C18 C14 C CR16 0 24.089 12.096 37.314 +PZK C19 C15 C CR16 0 25.174 12.924 37.497 +PZK F22 F1 F F 0 25.993 15.062 37.960 +PZK H1 H1 H H 0 20.570 13.753 38.112 +PZK H2 H2 H H 0 21.147 15.178 38.485 +PZK H3 H3 H H 0 22.067 12.010 37.288 +PZK H4 H4 H H 0 23.534 15.677 38.083 +PZK H5 H5 H H 0 19.324 13.226 29.141 +PZK H6 H6 H H 0 20.061 12.401 30.154 +PZK H7 H7 H H 0 18.086 16.932 30.985 +PZK H8 H8 H H 0 20.712 13.472 35.209 +PZK H9 H9 H H 0 19.590 17.294 34.893 +PZK H10 H10 H H 0 24.228 11.182 37.118 +PZK H11 H11 H H 0 26.055 12.596 37.430 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PZK C10 C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)2{1|C<2>,1|C<4>,2|C<3>} +PZK N12 N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]HH){1|C<3>,1|H<1>} +PZK C15 C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2 +PZK C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +PZK C20 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|C<4>,1|H<1>} +PZK C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<3>,2|H<1>} +PZK N01 N(C[6a]C[6a]N[6a])(H)2 +PZK C02 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>} +PZK N03 N[6a](C[6a]C[6a]N)(C[6a]N[6a]H){1|C<2>,1|C<3>} +PZK C04 C[6a](N[6a]C[6a])2(H){1|N<3>,2|C<3>} +PZK N05 N[6a](C[6a]C[5a]C[6a])(C[6a]N[6a]H){1|C<2>,3|C<3>} +PZK C06 C[6a](C[5a]C[5a]2)(C[6a]C[6a]C)(N[6a]C[6a]){2|N<2>,2|N<3>,3|H<1>} +PZK C07 C[6a](C[6a]C[5a]N[6a])(C[6a]N[6a]N)(CN){3|C<3>} +PZK C08 C(C[6a]C[6a]2)(N) +PZK N09 N(CC[6a]) +PZK C11 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|N<2>} +PZK N13 N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>} +PZK C14 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +PZK C16 C[6a](C[6a]C[6a]H)2(CN[5a]HH){1|C<3>,1|F<1>,1|H<1>} +PZK C18 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|F<1>} +PZK C19 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +PZK F22 F(C[6a]C[6a]2) +PZK H1 H(CC[6a]N[5a]H) +PZK H2 H(CC[6a]N[5a]H) +PZK H3 H(C[6a]C[6a]2) +PZK H4 H(C[6a]C[6a]2) +PZK H5 H(NC[6a]H) +PZK H6 H(NC[6a]H) +PZK H7 H(C[6a]N[6a]2) +PZK H8 H(C[5a]C[5a]N[5a]) +PZK H9 H(C[5a]C[5a]N[5a]) +PZK H10 H(C[6a]C[6a]2) +PZK H11 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PZK N01 C02 SINGLE n 1.343 0.0100 1.343 0.0100 -PZK C02 N03 DOUBLE y 1.339 0.0100 1.339 0.0100 -PZK N03 C04 SINGLE y 1.329 0.0101 1.329 0.0101 -PZK C02 C07 SINGLE y 1.415 0.0100 1.415 0.0100 -PZK C04 N05 DOUBLE y 1.331 0.0102 1.331 0.0102 -PZK C07 C08 SINGLE n 1.436 0.0100 1.436 0.0100 -PZK C06 C07 DOUBLE y 1.403 0.0100 1.403 0.0100 -PZK N05 C06 SINGLE y 1.345 0.0127 1.345 0.0127 -PZK C08 N09 TRIPLE n 1.149 0.0200 1.149 0.0200 -PZK C10 C06 SINGLE n 1.462 0.0106 1.462 0.0106 -PZK C10 C14 SINGLE y 1.407 0.0109 1.407 0.0109 -PZK C10 C11 DOUBLE y 1.391 0.0200 1.391 0.0200 -PZK N13 C14 DOUBLE y 1.322 0.0100 1.322 0.0100 -PZK N12 C11 SINGLE y 1.341 0.0100 1.341 0.0100 -PZK N12 N13 SINGLE y 1.352 0.0100 1.352 0.0100 -PZK N12 C15 SINGLE n 1.460 0.0100 1.460 0.0100 -PZK C17 C18 DOUBLE y 1.385 0.0100 1.385 0.0100 -PZK C18 C19 SINGLE y 1.375 0.0128 1.375 0.0128 +PZK N01 C02 SINGLE n 1.340 0.0100 1.340 0.0100 +PZK C02 N03 DOUBLE y 1.349 0.0100 1.349 0.0100 +PZK N03 C04 SINGLE y 1.328 0.0100 1.328 0.0100 +PZK C02 C07 SINGLE y 1.416 0.0100 1.416 0.0100 +PZK C04 N05 DOUBLE y 1.334 0.0100 1.334 0.0100 +PZK C07 C08 SINGLE n 1.433 0.0100 1.433 0.0100 +PZK C06 C07 DOUBLE y 1.407 0.0100 1.407 0.0100 +PZK N05 C06 SINGLE y 1.344 0.0136 1.344 0.0136 +PZK C08 N09 TRIPLE n 1.143 0.0104 1.143 0.0104 +PZK C10 C06 SINGLE n 1.456 0.0100 1.456 0.0100 +PZK C10 C14 SINGLE y 1.393 0.0199 1.393 0.0199 +PZK C10 C11 DOUBLE y 1.390 0.0200 1.390 0.0200 +PZK N13 C14 DOUBLE y 1.324 0.0100 1.324 0.0100 +PZK N12 C11 SINGLE y 1.338 0.0100 1.338 0.0100 +PZK N12 N13 SINGLE y 1.344 0.0100 1.344 0.0100 +PZK N12 C15 SINGLE n 1.458 0.0111 1.458 0.0111 +PZK C17 C18 DOUBLE y 1.383 0.0109 1.383 0.0109 +PZK C18 C19 SINGLE y 1.377 0.0120 1.377 0.0120 PZK C17 C16 SINGLE y 1.384 0.0100 1.384 0.0100 -PZK C20 C19 DOUBLE y 1.364 0.0125 1.364 0.0125 -PZK C15 C16 SINGLE n 1.509 0.0100 1.509 0.0100 +PZK C20 C19 DOUBLE y 1.361 0.0147 1.361 0.0147 +PZK C15 C16 SINGLE n 1.508 0.0100 1.508 0.0100 PZK C21 C16 DOUBLE y 1.384 0.0100 1.384 0.0100 -PZK C20 C21 SINGLE y 1.374 0.0100 1.374 0.0100 -PZK C20 F22 SINGLE n 1.359 0.0106 1.359 0.0106 -PZK C15 H1 SINGLE n 1.089 0.0100 0.978 0.0118 -PZK C15 H2 SINGLE n 1.089 0.0100 0.978 0.0118 -PZK C17 H3 SINGLE n 1.082 0.0130 0.944 0.0174 -PZK C21 H4 SINGLE n 1.082 0.0130 0.961 0.0200 -PZK N01 H5 SINGLE n 1.016 0.0100 0.877 0.0200 -PZK N01 H6 SINGLE n 1.016 0.0100 0.877 0.0200 -PZK C04 H7 SINGLE n 1.082 0.0130 0.946 0.0165 -PZK C11 H8 SINGLE n 1.082 0.0130 0.942 0.0200 -PZK C14 H9 SINGLE n 1.082 0.0130 0.943 0.0100 -PZK C18 H10 SINGLE n 1.082 0.0130 0.946 0.0200 -PZK C19 H11 SINGLE n 1.082 0.0130 0.945 0.0200 +PZK C20 C21 SINGLE y 1.373 0.0108 1.373 0.0108 +PZK C20 F22 SINGLE n 1.357 0.0196 1.357 0.0196 +PZK C15 H1 SINGLE n 1.092 0.0100 0.979 0.0121 +PZK C15 H2 SINGLE n 1.092 0.0100 0.979 0.0121 +PZK C17 H3 SINGLE n 1.085 0.0150 0.944 0.0143 +PZK C21 H4 SINGLE n 1.085 0.0150 0.951 0.0200 +PZK N01 H5 SINGLE n 1.013 0.0120 0.875 0.0200 +PZK N01 H6 SINGLE n 1.013 0.0120 0.875 0.0200 +PZK C04 H7 SINGLE n 1.085 0.0150 0.944 0.0147 +PZK C11 H8 SINGLE n 1.085 0.0150 0.932 0.0100 +PZK C14 H9 SINGLE n 1.085 0.0150 0.941 0.0121 +PZK C18 H10 SINGLE n 1.085 0.0150 0.945 0.0200 +PZK C19 H11 SINGLE n 1.085 0.0150 0.943 0.0200 loop_ _chem_comp_angle.comp_id @@ -106,61 +145,61 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PZK C06 C10 C14 126.391 1.50 -PZK C06 C10 C11 127.117 2.96 -PZK C14 C10 C11 106.492 1.50 -PZK C11 N12 N13 111.036 1.50 -PZK C11 N12 C15 128.631 1.50 -PZK N13 N12 C15 120.332 1.50 -PZK N12 C15 C16 112.843 1.50 -PZK N12 C15 H1 108.809 1.50 -PZK N12 C15 H2 108.809 1.50 -PZK C16 C15 H1 109.138 1.50 -PZK C16 C15 H2 109.138 1.50 -PZK H1 C15 H2 107.929 1.50 -PZK C18 C17 C16 120.562 1.50 -PZK C18 C17 H3 119.723 1.50 -PZK C16 C17 H3 119.716 1.50 -PZK C19 C20 C21 123.170 1.50 -PZK C19 C20 F22 118.447 1.50 -PZK C21 C20 F22 118.383 1.50 -PZK C16 C21 C20 119.344 1.50 -PZK C16 C21 H4 119.650 1.50 -PZK C20 C21 H4 121.006 1.50 -PZK C02 N01 H5 119.860 1.50 -PZK C02 N01 H6 119.860 1.50 -PZK H5 N01 H6 120.280 1.85 -PZK N01 C02 N03 117.497 1.55 -PZK N01 C02 C07 121.732 1.50 -PZK N03 C02 C07 120.771 1.50 -PZK C02 N03 C04 116.429 1.50 -PZK N03 C04 N05 125.270 1.50 -PZK N03 C04 H7 117.327 1.50 -PZK N05 C04 H7 117.402 1.50 -PZK C04 N05 C06 117.992 1.51 -PZK C07 C06 N05 119.850 1.50 -PZK C07 C06 C10 123.588 1.50 -PZK N05 C06 C10 116.562 1.50 -PZK C02 C07 C08 119.089 2.02 -PZK C02 C07 C06 119.688 1.50 -PZK C08 C07 C06 121.223 1.50 -PZK C07 C08 N09 177.968 1.50 -PZK C10 C11 N12 107.587 1.50 -PZK C10 C11 H8 125.992 1.50 -PZK N12 C11 H8 126.421 2.21 -PZK C14 N13 N12 105.048 1.50 -PZK C10 C14 N13 109.837 1.50 -PZK C10 C14 H9 126.567 3.00 -PZK N13 C14 H9 123.596 2.33 -PZK C17 C16 C15 120.685 1.50 -PZK C17 C16 C21 118.611 1.50 -PZK C15 C16 C21 120.704 1.50 -PZK C17 C18 C19 120.505 1.50 -PZK C17 C18 H10 119.859 1.50 -PZK C19 C18 H10 119.636 1.50 -PZK C18 C19 C20 117.809 1.50 -PZK C18 C19 H11 121.180 1.50 -PZK C20 C19 H11 121.011 1.50 +PZK C06 C10 C14 126.210 1.50 +PZK C06 C10 C11 125.964 3.00 +PZK C14 C10 C11 107.826 3.00 +PZK C11 N12 N13 111.428 1.50 +PZK C11 N12 C15 129.576 1.50 +PZK N13 N12 C15 118.995 1.50 +PZK N12 C15 C16 112.570 1.50 +PZK N12 C15 H1 108.870 1.50 +PZK N12 C15 H2 108.870 1.50 +PZK C16 C15 H1 109.157 1.50 +PZK C16 C15 H2 109.157 1.50 +PZK H1 C15 H2 107.955 1.50 +PZK C18 C17 C16 120.508 1.50 +PZK C18 C17 H3 119.753 1.50 +PZK C16 C17 H3 119.739 1.50 +PZK C19 C20 C21 123.128 1.50 +PZK C19 C20 F22 118.495 1.50 +PZK C21 C20 F22 118.377 1.50 +PZK C16 C21 C20 119.260 1.50 +PZK C16 C21 H4 119.714 1.50 +PZK C20 C21 H4 121.026 1.50 +PZK C02 N01 H5 119.897 3.00 +PZK C02 N01 H6 119.897 3.00 +PZK H5 N01 H6 120.206 3.00 +PZK N01 C02 N03 117.502 2.17 +PZK N01 C02 C07 121.617 1.50 +PZK N03 C02 C07 120.881 1.50 +PZK C02 N03 C04 116.760 1.50 +PZK N03 C04 N05 125.609 1.50 +PZK N03 C04 H7 117.113 2.55 +PZK N05 C04 H7 117.279 1.50 +PZK C04 N05 C06 116.499 1.50 +PZK C07 C06 N05 120.291 1.50 +PZK C07 C06 C10 125.017 3.00 +PZK N05 C06 C10 114.692 1.50 +PZK C02 C07 C08 119.000 3.00 +PZK C02 C07 C06 119.960 2.35 +PZK C08 C07 C06 121.039 1.50 +PZK C07 C08 N09 180.000 3.00 +PZK C10 C11 N12 107.485 1.50 +PZK C10 C11 H8 126.514 1.66 +PZK N12 C11 H8 126.000 1.50 +PZK C14 N13 N12 103.859 1.50 +PZK C10 C14 N13 109.402 3.00 +PZK C10 C14 H9 125.290 1.50 +PZK N13 C14 H9 125.307 1.50 +PZK C17 C16 C15 120.650 1.62 +PZK C17 C16 C21 118.680 1.50 +PZK C15 C16 C21 120.665 2.22 +PZK C17 C18 C19 120.531 1.50 +PZK C17 C18 H10 119.849 1.50 +PZK C19 C18 H10 119.620 1.50 +PZK C18 C19 C20 117.894 1.50 +PZK C18 C19 H11 121.145 1.50 +PZK C20 C19 H11 120.961 1.50 loop_ _chem_comp_tor.comp_id @@ -172,28 +211,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PZK sp2_sp2_5 C07 C06 C10 C14 180.000 5.0 2 -PZK const_51 C06 C10 C11 N12 180.000 10.0 2 -PZK const_15 C06 C10 C14 N13 180.000 10.0 2 -PZK const_sp2_sp2_7 C07 C06 N05 C04 0.000 5.0 2 -PZK const_10 N05 C06 C07 C08 180.000 10.0 2 -PZK other_tor_1 N09 C08 C07 C02 90.000 10.0 1 -PZK const_17 C10 C14 N13 N12 0.000 10.0 2 -PZK const_29 C17 C18 C19 C20 0.000 10.0 2 -PZK const_22 C10 C11 N12 C15 180.000 10.0 2 -PZK const_20 C15 N12 N13 C14 180.000 10.0 2 -PZK sp2_sp3_2 C11 N12 C15 C16 -90.000 10.0 6 -PZK sp2_sp3_8 C17 C16 C15 N12 -90.000 10.0 6 -PZK const_55 C15 C16 C17 C18 180.000 10.0 2 -PZK const_25 C16 C17 C18 C19 0.000 10.0 2 -PZK const_34 C18 C19 C20 F22 180.000 10.0 2 -PZK const_39 F22 C20 C21 C16 180.000 10.0 2 -PZK const_43 C15 C16 C21 C20 180.000 10.0 2 -PZK sp2_sp2_3 N03 C02 N01 H5 0.000 5.0 2 -PZK const_48 N01 C02 C07 C08 0.000 10.0 2 -PZK const_sp2_sp2_2 N01 C02 N03 C04 180.000 5.0 2 -PZK const_sp2_sp2_3 N05 C04 N03 C02 0.000 5.0 2 -PZK const_sp2_sp2_5 N03 C04 N05 C06 0.000 5.0 2 +PZK sp2_sp2_1 C07 C06 C10 C14 180.000 5.0 2 +PZK const_0 C06 C10 C11 N12 180.000 0.0 1 +PZK const_1 C06 C10 C14 N13 180.000 0.0 1 +PZK const_2 C07 C06 N05 C04 0.000 0.0 1 +PZK const_3 N05 C06 C07 C08 180.000 0.0 1 +PZK const_4 C10 C14 N13 N12 0.000 0.0 1 +PZK const_5 C17 C18 C19 C20 0.000 0.0 1 +PZK const_6 C10 C11 N12 C15 180.000 0.0 1 +PZK const_7 C15 N12 N13 C14 180.000 0.0 1 +PZK sp2_sp3_1 C11 N12 C15 C16 -90.000 20.0 6 +PZK sp2_sp3_2 C17 C16 C15 N12 -90.000 20.0 6 +PZK const_8 C15 C16 C17 C18 180.000 0.0 1 +PZK const_9 C16 C17 C18 C19 0.000 0.0 1 +PZK const_10 C18 C19 C20 F22 180.000 0.0 1 +PZK const_11 F22 C20 C21 C16 180.000 0.0 1 +PZK const_12 C15 C16 C21 C20 180.000 0.0 1 +PZK sp2_sp2_2 N03 C02 N01 H5 0.000 5.0 2 +PZK const_13 N01 C02 C07 C08 0.000 0.0 1 +PZK const_14 N01 C02 N03 C04 180.000 0.0 1 +PZK const_15 N05 C04 N03 C02 0.000 0.0 1 +PZK const_16 N03 C04 N05 C06 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -205,8 +243,8 @@ PZK plan-1 C10 0.020 PZK plan-1 C11 0.020 PZK plan-1 C14 0.020 PZK plan-1 C15 0.020 -PZK plan-1 H8 0.020 -PZK plan-1 H9 0.020 +PZK plan-1 H8 0.020 +PZK plan-1 H9 0.020 PZK plan-1 N12 0.020 PZK plan-1 N13 0.020 PZK plan-2 C02 0.020 @@ -215,7 +253,7 @@ PZK plan-2 C06 0.020 PZK plan-2 C07 0.020 PZK plan-2 C08 0.020 PZK plan-2 C10 0.020 -PZK plan-2 H7 0.020 +PZK plan-2 H7 0.020 PZK plan-2 N01 0.020 PZK plan-2 N03 0.020 PZK plan-2 N05 0.020 @@ -229,32 +267,55 @@ PZK plan-3 C21 0.020 PZK plan-3 F22 0.020 PZK plan-3 H10 0.020 PZK plan-3 H11 0.020 -PZK plan-3 H3 0.020 -PZK plan-3 H4 0.020 +PZK plan-3 H3 0.020 +PZK plan-3 H4 0.020 PZK plan-4 C02 0.020 -PZK plan-4 H5 0.020 -PZK plan-4 H6 0.020 +PZK plan-4 H5 0.020 +PZK plan-4 H6 0.020 PZK plan-4 N01 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PZK ring-1 C10 YES +PZK ring-1 N12 YES +PZK ring-1 C11 YES +PZK ring-1 N13 YES +PZK ring-1 C14 YES +PZK ring-2 C02 YES +PZK ring-2 N03 YES +PZK ring-2 C04 YES +PZK ring-2 N05 YES +PZK ring-2 C06 YES +PZK ring-2 C07 YES +PZK ring-3 C17 YES +PZK ring-3 C20 YES +PZK ring-3 C21 YES +PZK ring-3 C16 YES +PZK ring-3 C18 YES +PZK ring-3 C19 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -PZK InChI InChI 1.03 InChI=1S/C15H11FN6/c16-12-3-1-2-10(4-12)7-22-8-11(6-21-22)14-13(5-17)15(18)20-9-19-14/h1-4,6,8-9H,7H2,(H2,18,19,20) -PZK InChIKey InChI 1.03 VYNWCICHANBKCE-UHFFFAOYSA-N -PZK SMILES_CANONICAL CACTVS 3.385 Nc1ncnc(c2cnn(Cc3cccc(F)c3)c2)c1C#N -PZK SMILES CACTVS 3.385 Nc1ncnc(c2cnn(Cc3cccc(F)c3)c2)c1C#N -PZK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(cc(c1)F)Cn2cc(cn2)c3c(c(ncn3)N)C#N -PZK SMILES "OpenEye OEToolkits" 2.0.7 c1cc(cc(c1)F)Cn2cc(cn2)c3c(c(ncn3)N)C#N +PZK InChI InChI 1.03 "InChI=1S/C15H11FN6/c16-12-3-1-2-10(4-12)7-22-8-11(6-21-22)14-13(5-17)15(18)20-9-19-14/h1-4,6,8-9H,7H2,(H2,18,19,20)" +PZK InChIKey InChI 1.03 VYNWCICHANBKCE-UHFFFAOYSA-N +PZK SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc(c2cnn(Cc3cccc(F)c3)c2)c1C#N" +PZK SMILES CACTVS 3.385 "Nc1ncnc(c2cnn(Cc3cccc(F)c3)c2)c1C#N" +PZK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)F)Cn2cc(cn2)c3c(c(ncn3)N)C#N" +PZK SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)F)Cn2cc(cn2)c3c(c(ncn3)N)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -PZK acedrg 243 "dictionary generator" -PZK acedrg_database 11 "data source" -PZK rdkit 2017.03.2 "Chemoinformatics tool" -PZK refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PZK acedrg 326 "dictionary generator" +PZK acedrg_database 12 "data source" +PZK rdkit 2023.03.3 "Chemoinformatics tool" +PZK servalcat 0.4.120 'optimization tool' diff --git a/p/PZL.cif b/p/PZL.cif index fa97da5ae..742184809 100644 --- a/p/PZL.cif +++ b/p/PZL.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,108 +7,153 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PZL PZL 3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile NON-POLYMER 38 28 . -# +PZL PZL "3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile" NON-POLYMER 38 28 . + data_comp_PZL -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PZL N19 N NSP 0 47.903 66.971 23.372 -PZL C16 C CSP 0 48.143 66.282 22.484 -PZL C13 C CR6 0 48.435 65.377 21.401 -PZL C12 C CR16 0 49.088 64.169 21.642 -PZL C11 C CR6 0 49.357 63.317 20.584 -PZL CL15 CL CL 0 50.170 61.807 20.878 -PZL C10 C CR16 0 48.986 63.645 19.291 -PZL C14 C CR16 0 48.063 65.709 20.096 -PZL C9 C CR6 0 48.338 64.843 19.045 -PZL O8 O O2 0 47.929 65.274 17.782 -PZL C3 C CR6 0 48.472 64.848 16.570 -PZL C4 C CR6 0 47.620 64.339 15.591 -PZL BR17 BR BR 0 45.763 64.231 15.940 -PZL C2 C CR6 0 49.830 64.934 16.312 -PZL F5 F F 0 50.658 65.429 17.254 -PZL C6 C CR6 0 50.358 64.508 15.099 -PZL C7 C CR16 0 49.481 63.996 14.135 -PZL C1 C CR16 0 48.117 63.910 14.374 -PZL C18 C CH2 0 51.845 64.594 14.831 -PZL C26 C CR5 0 52.331 65.993 14.585 -PZL N27 N NRD5 0 52.109 66.643 13.443 -PZL N28 N NR5 0 52.686 67.878 13.556 -PZL C24 C CR56 0 53.275 68.022 14.760 -PZL N20 N NRD6 0 53.960 69.060 15.310 -PZL C25 C CR56 0 53.075 66.822 15.471 -PZL C23 C CR16 0 53.608 66.741 16.764 -PZL C22 C CR16 0 54.292 67.840 17.255 -PZL N21 N NRD6 0 54.449 68.959 16.524 -PZL H12 H H 0 49.343 63.932 22.512 -PZL H10 H H 0 49.178 63.052 18.578 -PZL H14 H H 0 47.623 66.522 19.927 -PZL H7 H H 0 49.826 63.704 13.307 -PZL H1 H H 0 47.536 63.565 13.721 -PZL H18 H H 0 52.058 64.042 14.051 -PZL H18A H H 0 52.325 64.222 15.599 -PZL HN28 H H 0 52.649 68.462 12.903 -PZL H23 H H 0 53.500 65.960 17.279 -PZL H22 H H 0 54.657 67.801 18.125 +PZL N19 N19 N NSP 0 47.424 66.627 23.487 +PZL C16 C16 C CSP 0 47.807 65.975 22.629 +PZL C13 C13 C CR6 0 48.293 65.157 21.547 +PZL C12 C12 C CR16 0 49.130 64.076 21.804 +PZL C11 C11 C CR6 0 49.578 63.313 20.748 +PZL CL15 CL15 CL CL 0 50.626 61.958 21.058 +PZL C10 C10 C CR16 0 49.226 63.592 19.446 +PZL C14 C14 C CR16 0 47.925 65.446 20.235 +PZL C9 C9 C CR6 0 48.377 64.659 19.188 +PZL O8 O8 O O 0 47.964 65.040 17.905 +PZL C3 C3 C CR6 0 48.529 64.837 16.638 +PZL C4 C4 C CR6 0 47.613 64.799 15.596 +PZL BR17 BR17 BR BR 0 45.765 64.853 15.999 +PZL C2 C2 C CR6 0 49.894 64.826 16.326 +PZL F5 F5 F F 0 50.814 64.925 17.313 +PZL C6 C6 C CR6 0 50.332 64.668 15.011 +PZL C7 C7 C CR16 0 49.375 64.578 14.007 +PZL C1 C1 C CR16 0 48.021 64.630 14.292 +PZL C18 C18 C CH2 0 51.811 64.616 14.681 +PZL C26 C26 C CR5 0 52.396 65.965 14.403 +PZL N27 N27 N N20 0 52.364 66.522 13.195 +PZL N28 N28 N NH1 0 52.976 67.741 13.296 +PZL C24 C24 C CR56 0 53.393 67.960 14.560 +PZL N20 N20 N N20 0 54.036 69.025 15.090 +PZL C25 C25 C CR56 0 53.038 66.835 15.317 +PZL C23 C23 C CR16 0 53.380 66.853 16.669 +PZL C22 C22 C CR16 0 54.034 67.960 17.164 +PZL N21 N21 N N20 0 54.344 69.005 16.383 +PZL H12 H12 H H 0 49.390 63.865 22.683 +PZL H10 H10 H H 0 49.541 63.052 18.744 +PZL H14 H14 H H 0 47.356 66.178 20.058 +PZL H7 H7 H H 0 49.656 64.474 13.112 +PZL H1 H1 H H 0 47.385 64.564 13.603 +PZL H18 H18 H H 0 51.940 64.047 13.895 +PZL H18A H18A H H 0 52.293 64.204 15.425 +PZL HN28 HN28 H H 0 53.066 68.282 12.605 +PZL H23 H23 H H 0 53.167 66.121 17.226 +PZL H22 H22 H H 0 54.270 67.985 18.076 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PZL N19 N(CC[6a]) +PZL C16 C(C[6a]C[6a]2)(N) +PZL C13 C[6a](C[6a]C[6a]H)2(CN){1|Cl<1>,1|C<3>,1|O<2>} +PZL C12 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,2|H<1>} +PZL C11 C[6a](C[6a]C[6a]H)2(Cl){1|C<2>,1|C<3>,1|O<2>} +PZL CL15 Cl(C[6a]C[6a]2) +PZL C10 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +PZL C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +PZL C9 C[6a](C[6a]C[6a]H)2(OC[6a]){1|Cl<1>,1|C<2>,1|C<3>} +PZL O8 O(C[6a]C[6a]2)2 +PZL C3 C[6a](C[6a]C[6a]Br)(C[6a]C[6a]F)(OC[6a]){1|C<3>,1|C<4>,1|H<1>} +PZL C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(Br){1|C<3>,1|F<1>,1|H<1>} +PZL BR17 Br(C[6a]C[6a]2) +PZL C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(F){1|Br<1>,1|C<3>,1|H<1>} +PZL F5 F(C[6a]C[6a]2) +PZL C6 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CC[5a]HH){1|C<3>,1|H<1>,1|O<2>} +PZL C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Br<1>,1|C<3>,1|F<1>} +PZL C1 C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|O<2>} +PZL C18 C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(H)2 +PZL C26 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC[6a]HH){1|C<3>,1|N<2>,2|H<1>} +PZL N27 N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|C<3>,1|N<2>} +PZL N28 N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(H){1|C<3>,1|C<4>,1|N<2>} +PZL C24 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H)(N[6a]N[6a]){1|C<3>,1|C<4>,1|H<1>} +PZL N20 N[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +PZL C25 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|N<2>,2|H<1>} +PZL C23 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]N[6a]H)(H){1|C<4>,1|N<3>,2|N<2>} +PZL C22 C[6a](C[6a]C[5a,6a]H)(N[6a]N[6a])(H){2|C<3>} +PZL N21 N[6a](N[6a]C[5a,6a])(C[6a]C[6a]H){1|C<3>,1|H<1>,1|N<3>} +PZL H12 H(C[6a]C[6a]2) +PZL H10 H(C[6a]C[6a]2) +PZL H14 H(C[6a]C[6a]2) +PZL H7 H(C[6a]C[6a]2) +PZL H1 H(C[6a]C[6a]2) +PZL H18 H(CC[5a]C[6a]H) +PZL H18A H(CC[5a]C[6a]H) +PZL HN28 H(N[5a]C[5a,6a]N[5a]) +PZL H23 H(C[6a]C[5a,6a]C[6a]) +PZL H22 H(C[6a]C[6a]N[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PZL N19 C16 TRIPLE n 1.149 0.0200 1.149 0.0200 -PZL C16 C13 SINGLE n 1.441 0.0104 1.441 0.0104 -PZL C13 C12 DOUBLE y 1.391 0.0100 1.391 0.0100 -PZL C13 C14 SINGLE y 1.393 0.0100 1.393 0.0100 -PZL C12 C11 SINGLE y 1.380 0.0117 1.380 0.0117 -PZL C11 CL15 SINGLE n 1.741 0.0100 1.741 0.0100 -PZL C11 C10 DOUBLE y 1.381 0.0107 1.381 0.0107 -PZL C10 C9 SINGLE y 1.377 0.0108 1.377 0.0108 -PZL C14 C9 DOUBLE y 1.385 0.0100 1.385 0.0100 -PZL C9 O8 SINGLE n 1.390 0.0110 1.390 0.0110 -PZL O8 C3 SINGLE n 1.388 0.0129 1.388 0.0129 -PZL C3 C4 DOUBLE y 1.388 0.0132 1.388 0.0132 -PZL C3 C2 SINGLE y 1.378 0.0100 1.378 0.0100 -PZL C4 BR17 SINGLE n 1.892 0.0105 1.892 0.0105 -PZL C4 C1 SINGLE y 1.381 0.0100 1.381 0.0100 -PZL C2 F5 SINGLE n 1.348 0.0100 1.348 0.0100 -PZL C2 C6 DOUBLE y 1.382 0.0117 1.382 0.0117 -PZL C6 C7 SINGLE y 1.394 0.0100 1.394 0.0100 -PZL C6 C18 SINGLE n 1.512 0.0100 1.512 0.0100 -PZL C7 C1 DOUBLE y 1.384 0.0106 1.384 0.0106 -PZL C18 C26 SINGLE n 1.502 0.0158 1.502 0.0158 -PZL C26 N27 DOUBLE y 1.331 0.0100 1.331 0.0100 -PZL C26 C25 SINGLE y 1.425 0.0100 1.425 0.0100 -PZL N27 N28 SINGLE y 1.365 0.0100 1.365 0.0100 -PZL N28 C24 SINGLE y 1.347 0.0100 1.347 0.0100 -PZL C24 N20 SINGLE y 1.349 0.0200 1.349 0.0200 -PZL C24 C25 DOUBLE y 1.412 0.0120 1.412 0.0120 -PZL N20 N21 DOUBLE y 1.288 0.0200 1.288 0.0200 -PZL C25 C23 SINGLE y 1.400 0.0100 1.400 0.0100 -PZL C23 C22 DOUBLE y 1.378 0.0116 1.378 0.0116 -PZL C22 N21 SINGLE y 1.334 0.0135 1.334 0.0135 -PZL C12 H12 SINGLE n 1.082 0.0130 0.938 0.0130 -PZL C10 H10 SINGLE n 1.082 0.0130 0.947 0.0100 -PZL C14 H14 SINGLE n 1.082 0.0130 0.940 0.0117 -PZL C7 H7 SINGLE n 1.082 0.0130 0.943 0.0173 -PZL C1 H1 SINGLE n 1.082 0.0130 0.940 0.0149 -PZL C18 H18 SINGLE n 1.089 0.0100 0.979 0.0129 -PZL C18 H18A SINGLE n 1.089 0.0100 0.979 0.0129 -PZL N28 HN28 SINGLE n 1.016 0.0100 0.877 0.0200 -PZL C23 H23 SINGLE n 1.082 0.0130 0.942 0.0173 -PZL C22 H22 SINGLE n 1.082 0.0130 0.944 0.0200 +PZL N19 C16 TRIPLE n 1.143 0.0104 1.143 0.0104 +PZL C16 C13 SINGLE n 1.441 0.0105 1.441 0.0105 +PZL C13 C12 DOUBLE y 1.391 0.0100 1.391 0.0100 +PZL C13 C14 SINGLE y 1.391 0.0115 1.391 0.0115 +PZL C12 C11 SINGLE y 1.380 0.0100 1.380 0.0100 +PZL C11 CL15 SINGLE n 1.741 0.0122 1.741 0.0122 +PZL C11 C10 DOUBLE y 1.379 0.0100 1.379 0.0100 +PZL C10 C9 SINGLE y 1.386 0.0100 1.386 0.0100 +PZL C14 C9 DOUBLE y 1.384 0.0100 1.384 0.0100 +PZL C9 O8 SINGLE n 1.391 0.0148 1.391 0.0148 +PZL O8 C3 SINGLE n 1.390 0.0161 1.390 0.0161 +PZL C3 C4 DOUBLE y 1.391 0.0148 1.391 0.0148 +PZL C3 C2 SINGLE y 1.391 0.0151 1.391 0.0151 +PZL C4 BR17 SINGLE n 1.892 0.0103 1.892 0.0103 +PZL C4 C1 SINGLE y 1.379 0.0118 1.379 0.0118 +PZL C2 F5 SINGLE n 1.353 0.0100 1.353 0.0100 +PZL C2 C6 DOUBLE y 1.390 0.0130 1.390 0.0130 +PZL C6 C7 SINGLE y 1.387 0.0126 1.387 0.0126 +PZL C6 C18 SINGLE n 1.514 0.0100 1.514 0.0100 +PZL C7 C1 DOUBLE y 1.385 0.0122 1.385 0.0122 +PZL C18 C26 SINGLE n 1.496 0.0109 1.496 0.0109 +PZL C26 N27 DOUBLE y 1.329 0.0200 1.329 0.0200 +PZL C26 C25 SINGLE y 1.418 0.0196 1.418 0.0196 +PZL N27 N28 SINGLE y 1.366 0.0100 1.366 0.0100 +PZL N28 C24 SINGLE y 1.349 0.0100 1.349 0.0100 +PZL C24 N20 SINGLE y 1.358 0.0198 1.358 0.0198 +PZL C24 C25 DOUBLE y 1.415 0.0200 1.415 0.0200 +PZL N20 N21 DOUBLE y 1.326 0.0200 1.326 0.0200 +PZL C25 C23 SINGLE y 1.395 0.0103 1.395 0.0103 +PZL C23 C22 DOUBLE y 1.376 0.0111 1.376 0.0111 +PZL C22 N21 SINGLE y 1.335 0.0160 1.335 0.0160 +PZL C12 H12 SINGLE n 1.085 0.0150 0.940 0.0158 +PZL C10 H10 SINGLE n 1.085 0.0150 0.940 0.0142 +PZL C14 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +PZL C7 H7 SINGLE n 1.085 0.0150 0.944 0.0143 +PZL C1 H1 SINGLE n 1.085 0.0150 0.940 0.0154 +PZL C18 H18 SINGLE n 1.092 0.0100 0.978 0.0117 +PZL C18 H18A SINGLE n 1.092 0.0100 0.978 0.0117 +PZL N28 HN28 SINGLE n 1.013 0.0120 0.882 0.0200 +PZL C23 H23 SINGLE n 1.085 0.0150 0.944 0.0113 +PZL C22 H22 SINGLE n 1.085 0.0150 0.943 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -117,71 +161,72 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PZL N19 C16 C13 177.968 1.50 -PZL C16 C13 C12 120.652 1.50 -PZL C16 C13 C14 119.989 1.50 -PZL C12 C13 C14 119.359 1.50 -PZL C13 C12 C11 119.541 1.50 -PZL C13 C12 H12 120.450 1.50 -PZL C11 C12 H12 120.009 1.50 -PZL C12 C11 CL15 119.745 1.50 -PZL C12 C11 C10 121.078 1.50 -PZL CL15 C11 C10 119.177 1.50 -PZL C11 C10 C9 119.681 1.50 -PZL C11 C10 H10 120.344 1.50 -PZL C9 C10 H10 119.975 1.50 -PZL C13 C14 C9 120.125 1.50 -PZL C13 C14 H14 120.067 1.50 -PZL C9 C14 H14 119.808 1.50 -PZL C10 C9 C14 120.215 1.50 -PZL C10 C9 O8 120.425 3.00 -PZL C14 C9 O8 119.360 3.00 -PZL C9 O8 C3 118.469 2.57 -PZL O8 C3 C4 119.514 3.00 -PZL O8 C3 C2 120.485 1.75 -PZL C4 C3 C2 120.001 1.50 -PZL C3 C4 BR17 118.695 1.50 -PZL C3 C4 C1 121.604 1.50 -PZL BR17 C4 C1 119.701 1.50 -PZL C3 C2 F5 119.616 1.50 -PZL C3 C2 C6 120.572 1.50 -PZL F5 C2 C6 119.812 1.50 -PZL C2 C6 C7 117.469 1.50 -PZL C2 C6 C18 121.106 1.50 -PZL C7 C6 C18 121.425 1.50 -PZL C6 C7 C1 120.929 1.50 -PZL C6 C7 H7 119.416 1.50 -PZL C1 C7 H7 119.656 1.50 -PZL C4 C1 C7 119.425 1.50 -PZL C4 C1 H1 120.046 1.50 -PZL C7 C1 H1 120.529 1.50 -PZL C6 C18 C26 113.472 1.50 -PZL C6 C18 H18 108.789 1.50 -PZL C6 C18 H18A 108.789 1.50 -PZL C26 C18 H18 108.978 1.50 -PZL C26 C18 H18A 108.978 1.50 -PZL H18 C18 H18A 107.867 1.50 -PZL C18 C26 N27 122.735 1.99 -PZL C18 C26 C25 127.062 2.69 -PZL N27 C26 C25 110.203 1.50 -PZL C26 N27 N28 106.694 1.50 -PZL N27 N28 C24 110.337 1.50 -PZL N27 N28 HN28 121.712 3.00 -PZL C24 N28 HN28 127.951 2.37 -PZL N28 C24 N20 130.596 1.50 -PZL N28 C24 C25 107.367 1.50 -PZL N20 C24 C25 122.037 1.54 -PZL C24 N20 N21 119.866 1.50 -PZL C26 C25 C24 105.399 1.50 -PZL C26 C25 C23 136.356 1.50 -PZL C24 C25 C23 118.245 1.50 -PZL C25 C23 C22 118.503 1.76 -PZL C25 C23 H23 120.340 1.50 -PZL C22 C23 H23 121.157 1.50 -PZL C23 C22 N21 121.195 1.50 -PZL C23 C22 H22 119.289 1.50 -PZL N21 C22 H22 119.516 1.50 -PZL N20 N21 C22 120.154 1.50 +PZL N19 C16 C13 180.000 3.00 +PZL C16 C13 C12 120.547 1.50 +PZL C16 C13 C14 120.249 1.50 +PZL C12 C13 C14 119.204 1.50 +PZL C13 C12 C11 119.127 1.50 +PZL C13 C12 H12 120.810 1.50 +PZL C11 C12 H12 120.062 1.50 +PZL C12 C11 CL15 119.069 1.50 +PZL C12 C11 C10 122.488 1.50 +PZL CL15 C11 C10 118.443 1.50 +PZL C11 C10 C9 119.343 1.50 +PZL C11 C10 H10 120.202 1.50 +PZL C9 C10 H10 120.455 1.50 +PZL C13 C14 C9 119.801 1.50 +PZL C13 C14 H14 120.145 1.50 +PZL C9 C14 H14 120.053 1.50 +PZL C10 C9 C14 120.036 1.50 +PZL C10 C9 O8 120.159 3.00 +PZL C14 C9 O8 119.806 3.00 +PZL C9 O8 C3 118.073 3.00 +PZL O8 C3 C4 119.637 3.00 +PZL O8 C3 C2 120.407 3.00 +PZL C4 C3 C2 119.956 1.78 +PZL C3 C4 BR17 118.874 1.50 +PZL C3 C4 C1 121.525 1.50 +PZL BR17 C4 C1 119.601 1.50 +PZL C3 C2 F5 119.417 1.50 +PZL C3 C2 C6 120.638 1.50 +PZL F5 C2 C6 119.945 2.30 +PZL C2 C6 C7 117.519 1.50 +PZL C2 C6 C18 121.096 2.17 +PZL C7 C6 C18 121.385 1.50 +PZL C6 C7 C1 120.922 1.50 +PZL C6 C7 H7 119.435 1.50 +PZL C1 C7 H7 119.644 1.50 +PZL C4 C1 C7 119.440 1.50 +PZL C4 C1 H1 120.091 1.50 +PZL C7 C1 H1 120.469 1.50 +PZL C6 C18 C26 113.582 2.23 +PZL C6 C18 H18 108.742 1.50 +PZL C6 C18 H18A 108.742 1.50 +PZL C26 C18 H18 109.060 1.50 +PZL C26 C18 H18A 109.060 1.50 +PZL H18 C18 H18A 107.738 1.50 +PZL C18 C26 N27 122.885 3.00 +PZL C18 C26 C25 126.442 3.00 +PZL N27 C26 C25 110.673 3.00 +PZL C26 N27 N28 106.660 1.50 +PZL N27 N28 C24 110.132 1.50 +PZL N27 N28 HN28 122.616 3.00 +PZL C24 N28 HN28 127.251 3.00 +PZL N28 C24 N20 129.134 2.40 +PZL N28 C24 C25 107.226 1.50 +PZL N20 C24 C25 123.640 1.50 +PZL C24 N20 N21 119.000 1.63 +PZL C26 C25 C24 105.308 1.50 +PZL C26 C25 C23 137.119 1.81 +PZL C24 C25 C23 117.574 1.50 +PZL C25 C23 C22 118.319 2.11 +PZL C25 C23 H23 120.434 1.50 +PZL C22 C23 H23 121.247 1.50 +PZL C23 C22 N21 120.666 2.43 +PZL C23 C22 H22 119.741 1.50 +PZL N21 C22 H22 119.593 1.50 +PZL N20 N21 C22 120.802 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -192,94 +237,131 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PZL const_24 O8 C3 C4 BR17 0.000 10.0 2 -PZL const_73 F5 C2 C3 O8 0.000 10.0 2 -PZL const_26 C7 C1 C4 BR17 180.000 10.0 2 -PZL const_40 F5 C2 C6 C18 0.000 10.0 2 -PZL const_35 C18 C6 C7 C1 180.000 10.0 2 -PZL sp2_sp3_2 C2 C6 C18 C26 -90.000 10.0 6 -PZL const_29 C4 C1 C7 C6 0.000 10.0 2 -PZL sp2_sp3_8 N27 C26 C18 C6 -90.000 10.0 6 -PZL const_55 C18 C26 N27 N28 180.000 10.0 2 -PZL const_75 C24 C25 C26 C18 180.000 10.0 2 -PZL other_tor_1 N19 C16 C13 C12 90.000 10.0 1 -PZL const_56 C26 N27 N28 C24 0.000 10.0 2 -PZL const_60 N20 C24 N28 N27 180.000 10.0 2 -PZL const_42 N28 C24 N20 N21 180.000 10.0 2 -PZL const_62 N28 C24 C25 C26 0.000 10.0 2 -PZL const_43 C24 N20 N21 C22 0.000 10.0 2 -PZL const_51 C22 C23 C25 C26 180.000 10.0 2 -PZL const_46 N21 C22 C23 C25 0.000 10.0 2 -PZL const_44 C23 C22 N21 N20 0.000 10.0 2 -PZL const_sp2_sp2_2 C11 C12 C13 C16 180.000 5.0 2 -PZL const_68 C16 C13 C14 C9 180.000 10.0 2 -PZL const_sp2_sp2_7 CL15 C11 C12 C13 180.000 5.0 2 -PZL const_10 C9 C10 C11 CL15 180.000 10.0 2 -PZL const_14 C11 C10 C9 O8 180.000 10.0 2 -PZL const_18 C13 C14 C9 O8 180.000 10.0 2 -PZL sp2_sp2_1 C10 C9 O8 C3 180.000 5.0 2 -PZL sp2_sp2_3 C4 C3 O8 C9 180.000 5.0 2 +PZL const_0 O8 C3 C4 BR17 0.000 0.0 1 +PZL const_1 F5 C2 C3 O8 0.000 0.0 1 +PZL const_2 C7 C1 C4 BR17 180.000 0.0 1 +PZL const_3 F5 C2 C6 C18 0.000 0.0 1 +PZL const_4 C18 C6 C7 C1 180.000 0.0 1 +PZL sp2_sp3_1 C2 C6 C18 C26 -90.000 20.0 6 +PZL const_5 C4 C1 C7 C6 0.000 0.0 1 +PZL sp2_sp3_2 N27 C26 C18 C6 -90.000 20.0 6 +PZL const_6 C18 C26 N27 N28 180.000 0.0 1 +PZL const_7 C24 C25 C26 C18 180.000 0.0 1 +PZL const_8 C26 N27 N28 C24 0.000 0.0 1 +PZL const_9 N20 C24 N28 N27 180.000 0.0 1 +PZL const_10 N28 C24 N20 N21 180.000 0.0 1 +PZL const_11 N28 C24 C25 C26 0.000 0.0 1 +PZL const_12 C24 N20 N21 C22 0.000 0.0 1 +PZL const_13 C22 C23 C25 C26 180.000 0.0 1 +PZL const_14 N21 C22 C23 C25 0.000 0.0 1 +PZL const_15 C23 C22 N21 N20 0.000 0.0 1 +PZL const_16 C11 C12 C13 C16 180.000 0.0 1 +PZL const_17 C16 C13 C14 C9 180.000 0.0 1 +PZL const_18 CL15 C11 C12 C13 180.000 0.0 1 +PZL const_19 C9 C10 C11 CL15 180.000 0.0 1 +PZL const_20 C11 C10 C9 O8 180.000 0.0 1 +PZL const_21 C13 C14 C9 O8 180.000 0.0 1 +PZL sp2_sp2_1 C10 C9 O8 C3 180.000 5.0 2 +PZL sp2_sp2_2 C4 C3 O8 C9 180.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PZL plan-1 C18 0.020 -PZL plan-1 C22 0.020 -PZL plan-1 C23 0.020 -PZL plan-1 C24 0.020 -PZL plan-1 C25 0.020 -PZL plan-1 C26 0.020 -PZL plan-1 H22 0.020 -PZL plan-1 H23 0.020 -PZL plan-1 HN28 0.020 -PZL plan-1 N20 0.020 -PZL plan-1 N21 0.020 -PZL plan-1 N27 0.020 -PZL plan-1 N28 0.020 -PZL plan-2 BR17 0.020 -PZL plan-2 C1 0.020 -PZL plan-2 C18 0.020 -PZL plan-2 C2 0.020 -PZL plan-2 C3 0.020 -PZL plan-2 C4 0.020 -PZL plan-2 C6 0.020 -PZL plan-2 C7 0.020 -PZL plan-2 F5 0.020 -PZL plan-2 H1 0.020 -PZL plan-2 H7 0.020 -PZL plan-2 O8 0.020 -PZL plan-3 C10 0.020 -PZL plan-3 C11 0.020 -PZL plan-3 C12 0.020 -PZL plan-3 C13 0.020 -PZL plan-3 C14 0.020 -PZL plan-3 C16 0.020 -PZL plan-3 C9 0.020 -PZL plan-3 CL15 0.020 -PZL plan-3 H10 0.020 -PZL plan-3 H12 0.020 -PZL plan-3 H14 0.020 -PZL plan-3 O8 0.020 +PZL plan-1 BR17 0.020 +PZL plan-1 C1 0.020 +PZL plan-1 C18 0.020 +PZL plan-1 C2 0.020 +PZL plan-1 C3 0.020 +PZL plan-1 C4 0.020 +PZL plan-1 C6 0.020 +PZL plan-1 C7 0.020 +PZL plan-1 F5 0.020 +PZL plan-1 H1 0.020 +PZL plan-1 H7 0.020 +PZL plan-1 O8 0.020 +PZL plan-2 C18 0.020 +PZL plan-2 C23 0.020 +PZL plan-2 C24 0.020 +PZL plan-2 C25 0.020 +PZL plan-2 C26 0.020 +PZL plan-2 HN28 0.020 +PZL plan-2 N20 0.020 +PZL plan-2 N27 0.020 +PZL plan-2 N28 0.020 +PZL plan-3 C22 0.020 +PZL plan-3 C23 0.020 +PZL plan-3 C24 0.020 +PZL plan-3 C25 0.020 +PZL plan-3 C26 0.020 +PZL plan-3 H22 0.020 +PZL plan-3 H23 0.020 +PZL plan-3 N20 0.020 +PZL plan-3 N21 0.020 +PZL plan-3 N28 0.020 +PZL plan-4 C10 0.020 +PZL plan-4 C11 0.020 +PZL plan-4 C12 0.020 +PZL plan-4 C13 0.020 +PZL plan-4 C14 0.020 +PZL plan-4 C16 0.020 +PZL plan-4 C9 0.020 +PZL plan-4 CL15 0.020 +PZL plan-4 H10 0.020 +PZL plan-4 H12 0.020 +PZL plan-4 H14 0.020 +PZL plan-4 O8 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PZL ring-1 C3 YES +PZL ring-1 C4 YES +PZL ring-1 C2 YES +PZL ring-1 C6 YES +PZL ring-1 C7 YES +PZL ring-1 C1 YES +PZL ring-2 C26 YES +PZL ring-2 N27 YES +PZL ring-2 N28 YES +PZL ring-2 C24 YES +PZL ring-2 C25 YES +PZL ring-3 C24 YES +PZL ring-3 N20 YES +PZL ring-3 C25 YES +PZL ring-3 C23 YES +PZL ring-3 C22 YES +PZL ring-3 N21 YES +PZL ring-4 C13 YES +PZL ring-4 C12 YES +PZL ring-4 C11 YES +PZL ring-4 C10 YES +PZL ring-4 C14 YES +PZL ring-4 C9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -PZL SMILES ACDLabs 10.04 N#Cc4cc(Oc1c(Br)ccc(c1F)Cc3nnc2nnccc23)cc(Cl)c4 -PZL SMILES_CANONICAL CACTVS 3.341 Fc1c(Cc2n[nH]c3nnccc23)ccc(Br)c1Oc4cc(Cl)cc(c4)C#N -PZL SMILES CACTVS 3.341 Fc1c(Cc2n[nH]c3nnccc23)ccc(Br)c1Oc4cc(Cl)cc(c4)C#N -PZL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1Cc2c3ccnnc3[nH]n2)F)Oc4cc(cc(c4)Cl)C#N)Br -PZL SMILES "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1Cc2c3ccnnc3[nH]n2)F)Oc4cc(cc(c4)Cl)C#N)Br -PZL InChI InChI 1.03 InChI=1S/C19H10BrClFN5O/c20-15-2-1-11(7-16-14-3-4-24-26-19(14)27-25-16)17(22)18(15)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27) -PZL InChIKey InChI 1.03 OHQMEDBYNUAVNE-UHFFFAOYSA-N +PZL SMILES ACDLabs 10.04 "N#Cc4cc(Oc1c(Br)ccc(c1F)Cc3nnc2nnccc23)cc(Cl)c4" +PZL SMILES_CANONICAL CACTVS 3.341 "Fc1c(Cc2n[nH]c3nnccc23)ccc(Br)c1Oc4cc(Cl)cc(c4)C#N" +PZL SMILES CACTVS 3.341 "Fc1c(Cc2n[nH]c3nnccc23)ccc(Br)c1Oc4cc(Cl)cc(c4)C#N" +PZL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(c(c1Cc2c3ccnnc3[nH]n2)F)Oc4cc(cc(c4)Cl)C#N)Br" +PZL SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(c(c1Cc2c3ccnnc3[nH]n2)F)Oc4cc(cc(c4)Cl)C#N)Br" +PZL InChI InChI 1.03 "InChI=1S/C19H10BrClFN5O/c20-15-2-1-11(7-16-14-3-4-24-26-19(14)27-25-16)17(22)18(15)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)" +PZL InChIKey InChI 1.03 OHQMEDBYNUAVNE-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -PZL acedrg 243 "dictionary generator" -PZL acedrg_database 11 "data source" -PZL rdkit 2017.03.2 "Chemoinformatics tool" -PZL refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PZL acedrg 326 "dictionary generator" +PZL acedrg_database 12 "data source" +PZL rdkit 2023.03.3 "Chemoinformatics tool" +PZL servalcat 0.4.120 'optimization tool' diff --git a/q/Q0E.cif b/q/Q0E.cif index ddf136746..a145b2c37 100644 --- a/q/Q0E.cif +++ b/q/Q0E.cif @@ -7,95 +7,133 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -Q0E Q0E 4-azanyl-6-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile NON-POLYMER 32 21 . +Q0E Q0E "4-azanyl-6-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile" NON-POLYMER 32 21 . data_comp_Q0E loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -Q0E C10 C CR5 0 20.214 15.458 34.370 -Q0E N12 N NR5 0 20.889 15.191 36.431 -Q0E C15 C CH2 0 21.178 14.686 37.770 -Q0E C17 C CR16 0 23.478 14.812 38.802 -Q0E C20 C CR16 0 24.414 12.748 37.316 -Q0E C21 C CR16 0 23.096 13.154 37.156 -Q0E N01 N NH2 0 19.727 13.342 29.921 -Q0E C02 C CR6 0 19.375 14.225 30.871 -Q0E N03 N NRD6 0 18.345 15.043 30.601 -Q0E C04 C CR16 0 17.992 15.922 31.542 -Q0E N05 N NRD6 0 18.573 16.064 32.737 -Q0E C06 C CR6 0 19.613 15.262 33.050 -Q0E C07 C CR6 0 20.051 14.307 32.115 -Q0E C08 C CSP 0 21.153 13.426 32.392 -Q0E N09 N NSP 0 22.006 12.690 32.616 -Q0E C11 C CR15 0 20.227 14.583 35.436 -Q0E N13 N NRD5 0 21.309 16.425 36.063 -Q0E C14 C CR15 0 20.905 16.599 34.814 -Q0E C16 C CR6 0 22.604 14.210 37.911 -Q0E N18 N NRD6 0 24.759 14.439 38.978 -Q0E C19 C CR16 0 25.205 13.413 38.231 -Q0E H1 H H 0 20.571 13.945 37.966 -Q0E H2 H H 0 21.004 15.397 38.419 -Q0E H3 H H 0 23.155 15.528 39.318 -Q0E H4 H H 0 24.762 12.033 36.811 -Q0E H5 H H 0 22.538 12.714 36.536 -Q0E H6 H H 0 19.530 12.493 30.019 -Q0E H7 H H 0 20.153 13.617 29.206 -Q0E H8 H H 0 17.266 16.494 31.345 -Q0E H9 H H 0 19.843 13.723 35.455 -Q0E H10 H H 0 21.070 17.383 34.318 -Q0E H11 H H 0 26.099 13.138 38.341 +Q0E C10 C1 C CR5 0 1.097 -0.516 -0.715 +Q0E N12 N1 N NH0 0 -0.871 -0.171 -1.649 +Q0E C15 C2 C CH2 0 -2.133 0.376 -2.134 +Q0E C17 C3 C CR16 0 -4.098 -1.033 -1.414 +Q0E C20 C4 C CR16 0 -4.638 0.547 0.707 +Q0E C21 C5 C CR16 0 -3.575 0.869 -0.112 +Q0E N01 N2 N NH2 0 4.760 1.580 1.992 +Q0E C02 C6 C CR6 0 4.172 0.579 1.315 +Q0E N03 N3 N N20 0 4.847 -0.586 1.249 +Q0E C04 C7 C CR16 0 4.274 -1.580 0.583 +Q0E N05 N4 N N20 0 3.090 -1.547 -0.033 +Q0E C06 C8 C CR6 0 2.371 -0.405 0.002 +Q0E C07 C9 C CR6 0 2.905 0.708 0.689 +Q0E C08 C10 C CSP 0 2.217 1.962 0.782 +Q0E N09 N5 N NSP 0 1.679 2.968 0.864 +Q0E C11 C11 C CR15 0 0.087 0.423 -0.932 +Q0E N13 N6 N N20 0 -0.571 -1.450 -1.928 +Q0E C14 C12 C CR15 0 0.613 -1.666 -1.371 +Q0E C16 C13 C CR6 0 -3.286 0.070 -1.207 +Q0E N18 N7 N N20 0 -5.135 -1.362 -0.630 +Q0E C19 C14 C CR16 0 -5.384 -0.566 0.415 +Q0E H1 H1 H H 0 -2.320 0.006 -3.021 +Q0E H2 H2 H H 0 -2.041 1.346 -2.228 +Q0E H3 H3 H H 0 -3.911 -1.588 -2.159 +Q0E H4 H4 H H 0 -4.847 1.082 1.454 +Q0E H5 H5 H H 0 -3.049 1.631 0.071 +Q0E H6 H6 H H 0 5.544 1.448 2.360 +Q0E H7 H7 H H 0 4.390 2.366 2.082 +Q0E H8 H8 H H 0 4.756 -2.391 0.543 +Q0E H9 H9 H H 0 0.072 1.305 -0.637 +Q0E H10 H10 H H 0 1.068 -2.488 -1.411 +Q0E H11 H11 H H 0 -6.109 -0.784 0.976 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +Q0E C10 C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)2{1|C<2>,1|C<4>,2|C<3>} +Q0E N12 N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]HH){1|C<3>,1|H<1>} +Q0E C15 C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2 +Q0E C17 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +Q0E C20 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|C<4>} +Q0E C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|N<2>,2|H<1>} +Q0E N01 N(C[6a]C[6a]N[6a])(H)2 +Q0E C02 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>} +Q0E N03 N[6a](C[6a]C[6a]N)(C[6a]N[6a]H){1|C<2>,1|C<3>} +Q0E C04 C[6a](N[6a]C[6a])2(H){1|N<3>,2|C<3>} +Q0E N05 N[6a](C[6a]C[5a]C[6a])(C[6a]N[6a]H){1|C<2>,3|C<3>} +Q0E C06 C[6a](C[5a]C[5a]2)(C[6a]C[6a]C)(N[6a]C[6a]){2|N<2>,2|N<3>,3|H<1>} +Q0E C07 C[6a](C[6a]C[5a]N[6a])(C[6a]N[6a]N)(CN){3|C<3>} +Q0E C08 C(C[6a]C[6a]2)(N) +Q0E N09 N(CC[6a]) +Q0E C11 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|N<2>} +Q0E N13 N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>} +Q0E C14 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +Q0E C16 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN[5a]HH){1|C<3>,1|H<1>} +Q0E N18 N[6a](C[6a]C[6a]H)2{1|C<3>,1|C<4>,1|H<1>} +Q0E C19 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +Q0E H1 H(CC[6a]N[5a]H) +Q0E H2 H(CC[6a]N[5a]H) +Q0E H3 H(C[6a]C[6a]N[6a]) +Q0E H4 H(C[6a]C[6a]2) +Q0E H5 H(C[6a]C[6a]2) +Q0E H6 H(NC[6a]H) +Q0E H7 H(NC[6a]H) +Q0E H8 H(C[6a]N[6a]2) +Q0E H9 H(C[5a]C[5a]N[5a]) +Q0E H10 H(C[5a]C[5a]N[5a]) +Q0E H11 H(C[6a]C[6a]N[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -Q0E N01 C02 SINGLE n 1.343 0.0100 1.343 0.0100 -Q0E C02 N03 DOUBLE y 1.339 0.0100 1.339 0.0100 -Q0E N03 C04 SINGLE y 1.329 0.0101 1.329 0.0101 -Q0E C02 C07 SINGLE y 1.415 0.0100 1.415 0.0100 -Q0E C04 N05 DOUBLE y 1.331 0.0102 1.331 0.0102 -Q0E C07 C08 SINGLE n 1.436 0.0100 1.436 0.0100 -Q0E C06 C07 DOUBLE y 1.403 0.0100 1.403 0.0100 -Q0E N05 C06 SINGLE y 1.345 0.0127 1.345 0.0127 -Q0E C08 N09 TRIPLE n 1.149 0.0200 1.149 0.0200 -Q0E C10 C06 SINGLE n 1.462 0.0106 1.462 0.0106 -Q0E C10 C14 SINGLE y 1.407 0.0109 1.407 0.0109 -Q0E C10 C11 DOUBLE y 1.391 0.0200 1.391 0.0200 -Q0E N13 C14 DOUBLE y 1.322 0.0100 1.322 0.0100 -Q0E N12 C11 SINGLE y 1.341 0.0100 1.341 0.0100 -Q0E N12 N13 SINGLE y 1.352 0.0100 1.352 0.0100 -Q0E N12 C15 SINGLE n 1.460 0.0100 1.460 0.0100 -Q0E C20 C21 DOUBLE y 1.375 0.0185 1.375 0.0185 -Q0E C21 C16 SINGLE y 1.384 0.0100 1.384 0.0100 -Q0E C20 C19 SINGLE y 1.368 0.0200 1.368 0.0200 -Q0E N18 C19 DOUBLE y 1.338 0.0156 1.338 0.0156 +Q0E N01 C02 SINGLE n 1.340 0.0100 1.340 0.0100 +Q0E C02 N03 DOUBLE y 1.349 0.0100 1.349 0.0100 +Q0E N03 C04 SINGLE y 1.328 0.0100 1.328 0.0100 +Q0E C02 C07 SINGLE y 1.416 0.0100 1.416 0.0100 +Q0E C04 N05 DOUBLE y 1.334 0.0100 1.334 0.0100 +Q0E C07 C08 SINGLE n 1.433 0.0100 1.433 0.0100 +Q0E C06 C07 DOUBLE y 1.407 0.0100 1.407 0.0100 +Q0E N05 C06 SINGLE y 1.344 0.0136 1.344 0.0136 +Q0E C08 N09 TRIPLE n 1.143 0.0104 1.143 0.0104 +Q0E C10 C06 SINGLE n 1.456 0.0100 1.456 0.0100 +Q0E C10 C14 SINGLE y 1.393 0.0199 1.393 0.0199 +Q0E C10 C11 DOUBLE y 1.390 0.0200 1.390 0.0200 +Q0E N13 C14 DOUBLE y 1.324 0.0100 1.324 0.0100 +Q0E N12 C11 SINGLE y 1.338 0.0100 1.338 0.0100 +Q0E N12 N13 SINGLE y 1.344 0.0100 1.344 0.0100 +Q0E N12 C15 SINGLE n 1.458 0.0111 1.458 0.0111 +Q0E C20 C21 DOUBLE y 1.378 0.0184 1.378 0.0184 +Q0E C21 C16 SINGLE y 1.385 0.0100 1.385 0.0100 +Q0E C20 C19 SINGLE y 1.371 0.0187 1.371 0.0187 +Q0E N18 C19 DOUBLE y 1.337 0.0200 1.337 0.0200 Q0E C15 C16 SINGLE n 1.509 0.0100 1.509 0.0100 -Q0E C17 C16 DOUBLE y 1.381 0.0100 1.381 0.0100 -Q0E C17 N18 SINGLE y 1.342 0.0117 1.342 0.0117 -Q0E C15 H1 SINGLE n 1.089 0.0100 0.978 0.0118 -Q0E C15 H2 SINGLE n 1.089 0.0100 0.978 0.0118 -Q0E C17 H3 SINGLE n 1.082 0.0130 0.940 0.0200 -Q0E C20 H4 SINGLE n 1.082 0.0130 0.942 0.0124 -Q0E C21 H5 SINGLE n 1.082 0.0130 0.943 0.0173 -Q0E N01 H6 SINGLE n 1.016 0.0100 0.877 0.0200 -Q0E N01 H7 SINGLE n 1.016 0.0100 0.877 0.0200 -Q0E C04 H8 SINGLE n 1.082 0.0130 0.946 0.0165 -Q0E C11 H9 SINGLE n 1.082 0.0130 0.942 0.0200 -Q0E C14 H10 SINGLE n 1.082 0.0130 0.943 0.0100 -Q0E C19 H11 SINGLE n 1.082 0.0130 0.942 0.0166 +Q0E C17 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 +Q0E C17 N18 SINGLE y 1.342 0.0145 1.342 0.0145 +Q0E C15 H1 SINGLE n 1.092 0.0100 0.979 0.0121 +Q0E C15 H2 SINGLE n 1.092 0.0100 0.979 0.0121 +Q0E C17 H3 SINGLE n 1.085 0.0150 0.947 0.0200 +Q0E C20 H4 SINGLE n 1.085 0.0150 0.943 0.0128 +Q0E C21 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +Q0E N01 H6 SINGLE n 1.013 0.0120 0.875 0.0200 +Q0E N01 H7 SINGLE n 1.013 0.0120 0.875 0.0200 +Q0E C04 H8 SINGLE n 1.085 0.0150 0.944 0.0147 +Q0E C11 H9 SINGLE n 1.085 0.0150 0.932 0.0100 +Q0E C14 H10 SINGLE n 1.085 0.0150 0.941 0.0121 +Q0E C19 H11 SINGLE n 1.085 0.0150 0.942 0.0182 loop_ _chem_comp_angle.comp_id @@ -104,59 +142,59 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -Q0E C06 C10 C14 126.391 1.50 -Q0E C06 C10 C11 127.117 2.96 -Q0E C14 C10 C11 106.492 1.50 -Q0E C11 N12 N13 111.036 1.50 -Q0E C11 N12 C15 128.631 1.50 -Q0E N13 N12 C15 120.332 1.50 -Q0E N12 C15 C16 112.489 1.50 -Q0E N12 C15 H1 108.809 1.50 -Q0E N12 C15 H2 108.809 1.50 -Q0E C16 C15 H1 109.212 1.50 -Q0E C16 C15 H2 109.212 1.50 -Q0E H1 C15 H2 107.929 1.50 -Q0E C16 C17 N18 124.479 1.50 -Q0E C16 C17 H3 117.660 1.50 -Q0E N18 C17 H3 117.861 1.50 -Q0E C21 C20 C19 118.616 1.50 -Q0E C21 C20 H4 120.698 1.50 -Q0E C19 C20 H4 120.686 1.50 -Q0E C20 C21 C16 119.287 1.50 -Q0E C20 C21 H5 120.337 1.50 -Q0E C16 C21 H5 120.376 1.50 -Q0E C02 N01 H6 119.860 1.50 -Q0E C02 N01 H7 119.860 1.50 -Q0E H6 N01 H7 120.280 1.85 -Q0E N01 C02 N03 117.497 1.55 -Q0E N01 C02 C07 121.732 1.50 -Q0E N03 C02 C07 120.771 1.50 -Q0E C02 N03 C04 116.429 1.50 -Q0E N03 C04 N05 125.270 1.50 -Q0E N03 C04 H8 117.327 1.50 -Q0E N05 C04 H8 117.402 1.50 -Q0E C04 N05 C06 117.992 1.51 -Q0E C07 C06 N05 119.850 1.50 -Q0E C07 C06 C10 123.588 1.50 -Q0E N05 C06 C10 116.562 1.50 -Q0E C02 C07 C08 119.089 2.02 -Q0E C02 C07 C06 119.688 1.50 -Q0E C08 C07 C06 121.223 1.50 -Q0E C07 C08 N09 177.968 1.50 -Q0E C10 C11 N12 107.587 1.50 -Q0E C10 C11 H9 125.992 1.50 -Q0E N12 C11 H9 126.421 2.21 -Q0E C14 N13 N12 105.048 1.50 -Q0E C10 C14 N13 109.837 1.50 -Q0E C10 C14 H10 126.567 3.00 -Q0E N13 C14 H10 123.596 2.33 -Q0E C21 C16 C15 121.901 1.50 -Q0E C21 C16 C17 117.128 1.50 -Q0E C15 C16 C17 120.971 1.50 -Q0E C19 N18 C17 117.115 1.50 -Q0E C20 C19 N18 123.375 1.50 -Q0E C20 C19 H11 118.540 1.50 -Q0E N18 C19 H11 118.085 1.50 +Q0E C06 C10 C14 126.210 1.50 +Q0E C06 C10 C11 125.964 3.00 +Q0E C14 C10 C11 107.826 3.00 +Q0E C11 N12 N13 111.428 1.50 +Q0E C11 N12 C15 129.576 1.50 +Q0E N13 N12 C15 118.995 1.50 +Q0E N12 C15 C16 112.465 1.50 +Q0E N12 C15 H1 108.870 1.50 +Q0E N12 C15 H2 108.870 1.50 +Q0E C16 C15 H1 109.247 1.50 +Q0E C16 C15 H2 109.247 1.50 +Q0E H1 C15 H2 107.955 1.50 +Q0E C16 C17 N18 124.196 1.50 +Q0E C16 C17 H3 117.876 1.50 +Q0E N18 C17 H3 117.928 1.50 +Q0E C21 C20 C19 118.679 1.50 +Q0E C21 C20 H4 120.676 1.50 +Q0E C19 C20 H4 120.645 1.50 +Q0E C20 C21 C16 119.555 1.50 +Q0E C20 C21 H5 120.229 1.50 +Q0E C16 C21 H5 120.216 1.50 +Q0E C02 N01 H6 119.897 3.00 +Q0E C02 N01 H7 119.897 3.00 +Q0E H6 N01 H7 120.206 3.00 +Q0E N01 C02 N03 117.502 2.17 +Q0E N01 C02 C07 121.617 1.50 +Q0E N03 C02 C07 120.881 1.50 +Q0E C02 N03 C04 116.760 1.50 +Q0E N03 C04 N05 125.609 1.50 +Q0E N03 C04 H8 117.113 2.55 +Q0E N05 C04 H8 117.279 1.50 +Q0E C04 N05 C06 116.499 1.50 +Q0E C07 C06 N05 120.291 1.50 +Q0E C07 C06 C10 125.017 3.00 +Q0E N05 C06 C10 114.692 1.50 +Q0E C02 C07 C08 119.000 3.00 +Q0E C02 C07 C06 119.960 2.35 +Q0E C08 C07 C06 121.039 1.50 +Q0E C07 C08 N09 180.000 3.00 +Q0E C10 C11 N12 107.485 1.50 +Q0E C10 C11 H9 126.514 1.66 +Q0E N12 C11 H9 126.000 1.50 +Q0E C14 N13 N12 103.859 1.50 +Q0E C10 C14 N13 109.402 3.00 +Q0E C10 C14 H10 125.290 1.50 +Q0E N13 C14 H10 125.307 1.50 +Q0E C21 C16 C15 121.844 1.50 +Q0E C21 C16 C17 117.300 1.50 +Q0E C15 C16 C17 120.855 1.50 +Q0E C19 N18 C17 117.184 1.50 +Q0E C20 C19 N18 123.085 2.84 +Q0E C20 C19 H11 118.672 1.50 +Q0E N18 C19 H11 118.244 1.50 loop_ _chem_comp_tor.comp_id @@ -168,28 +206,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -Q0E sp2_sp2_5 C07 C06 C10 C14 180.000 5.0 2 -Q0E const_49 C06 C10 C11 N12 180.000 10.0 2 -Q0E const_15 C06 C10 C14 N13 180.000 10.0 2 -Q0E const_sp2_sp2_7 C07 C06 N05 C04 0.000 5.0 2 -Q0E const_10 N05 C06 C07 C08 180.000 10.0 2 -Q0E other_tor_1 N09 C08 C07 C02 90.000 10.0 1 -Q0E const_17 C10 C14 N13 N12 0.000 10.0 2 -Q0E const_41 C20 C19 N18 C17 0.000 10.0 2 -Q0E const_22 C10 C11 N12 C15 180.000 10.0 2 -Q0E const_20 C15 N12 N13 C14 180.000 10.0 2 -Q0E sp2_sp3_2 C11 N12 C15 C16 -90.000 10.0 6 -Q0E sp2_sp3_8 C21 C16 C15 N12 -90.000 10.0 6 -Q0E const_27 C15 C16 C17 N18 180.000 10.0 2 -Q0E const_51 C16 C17 N18 C19 0.000 10.0 2 -Q0E const_37 N18 C19 C20 C21 0.000 10.0 2 -Q0E const_33 C19 C20 C21 C16 0.000 10.0 2 -Q0E const_31 C15 C16 C21 C20 180.000 10.0 2 -Q0E sp2_sp2_3 N03 C02 N01 H6 0.000 5.0 2 -Q0E const_46 N01 C02 C07 C08 0.000 10.0 2 -Q0E const_sp2_sp2_2 N01 C02 N03 C04 180.000 5.0 2 -Q0E const_sp2_sp2_3 N05 C04 N03 C02 0.000 5.0 2 -Q0E const_sp2_sp2_5 N03 C04 N05 C06 0.000 5.0 2 +Q0E sp2_sp2_1 C07 C06 C10 C14 180.000 5.0 2 +Q0E const_0 C06 C10 C11 N12 180.000 0.0 1 +Q0E const_1 C06 C10 C14 N13 180.000 0.0 1 +Q0E const_2 C07 C06 N05 C04 0.000 0.0 1 +Q0E const_3 N05 C06 C07 C08 180.000 0.0 1 +Q0E const_4 C10 C14 N13 N12 0.000 0.0 1 +Q0E const_5 C20 C19 N18 C17 0.000 0.0 1 +Q0E const_6 C10 C11 N12 C15 180.000 0.0 1 +Q0E const_7 C15 N12 N13 C14 180.000 0.0 1 +Q0E sp2_sp3_1 C11 N12 C15 C16 -90.000 20.0 6 +Q0E sp2_sp3_2 C21 C16 C15 N12 -90.000 20.0 6 +Q0E const_8 C15 C16 C17 N18 180.000 0.0 1 +Q0E const_9 C16 C17 N18 C19 0.000 0.0 1 +Q0E const_10 N18 C19 C20 C21 0.000 0.0 1 +Q0E const_11 C19 C20 C21 C16 0.000 0.0 1 +Q0E const_12 C15 C16 C21 C20 180.000 0.0 1 +Q0E sp2_sp2_2 N03 C02 N01 H6 0.000 5.0 2 +Q0E const_13 N01 C02 C07 C08 0.000 0.0 1 +Q0E const_14 N01 C02 N03 C04 180.000 0.0 1 +Q0E const_15 N05 C04 N03 C02 0.000 0.0 1 +Q0E const_16 N03 C04 N05 C06 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -202,7 +239,7 @@ Q0E plan-1 C11 0.020 Q0E plan-1 C14 0.020 Q0E plan-1 C15 0.020 Q0E plan-1 H10 0.020 -Q0E plan-1 H9 0.020 +Q0E plan-1 H9 0.020 Q0E plan-1 N12 0.020 Q0E plan-1 N13 0.020 Q0E plan-2 C02 0.020 @@ -211,7 +248,7 @@ Q0E plan-2 C06 0.020 Q0E plan-2 C07 0.020 Q0E plan-2 C08 0.020 Q0E plan-2 C10 0.020 -Q0E plan-2 H8 0.020 +Q0E plan-2 H8 0.020 Q0E plan-2 N01 0.020 Q0E plan-2 N03 0.020 Q0E plan-2 N05 0.020 @@ -222,34 +259,57 @@ Q0E plan-3 C19 0.020 Q0E plan-3 C20 0.020 Q0E plan-3 C21 0.020 Q0E plan-3 H11 0.020 -Q0E plan-3 H3 0.020 -Q0E plan-3 H4 0.020 -Q0E plan-3 H5 0.020 +Q0E plan-3 H3 0.020 +Q0E plan-3 H4 0.020 +Q0E plan-3 H5 0.020 Q0E plan-3 N18 0.020 Q0E plan-4 C02 0.020 -Q0E plan-4 H6 0.020 -Q0E plan-4 H7 0.020 +Q0E plan-4 H6 0.020 +Q0E plan-4 H7 0.020 Q0E plan-4 N01 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +Q0E ring-1 C10 YES +Q0E ring-1 N12 YES +Q0E ring-1 C11 YES +Q0E ring-1 N13 YES +Q0E ring-1 C14 YES +Q0E ring-2 C02 YES +Q0E ring-2 N03 YES +Q0E ring-2 C04 YES +Q0E ring-2 N05 YES +Q0E ring-2 C06 YES +Q0E ring-2 C07 YES +Q0E ring-3 C17 YES +Q0E ring-3 C20 YES +Q0E ring-3 C21 YES +Q0E ring-3 C16 YES +Q0E ring-3 N18 YES +Q0E ring-3 C19 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -Q0E InChI InChI 1.03 InChI=1S/C14H11N7/c15-4-12-13(18-9-19-14(12)16)11-6-20-21(8-11)7-10-2-1-3-17-5-10/h1-3,5-6,8-9H,7H2,(H2,16,18,19) -Q0E InChIKey InChI 1.03 CXHWYZDXLJBAJA-UHFFFAOYSA-N -Q0E SMILES_CANONICAL CACTVS 3.385 Nc1ncnc(c2cnn(Cc3cccnc3)c2)c1C#N -Q0E SMILES CACTVS 3.385 Nc1ncnc(c2cnn(Cc3cccnc3)c2)c1C#N -Q0E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(cnc1)Cn2cc(cn2)c3c(c(ncn3)N)C#N -Q0E SMILES "OpenEye OEToolkits" 2.0.7 c1cc(cnc1)Cn2cc(cn2)c3c(c(ncn3)N)C#N +Q0E InChI InChI 1.03 "InChI=1S/C14H11N7/c15-4-12-13(18-9-19-14(12)16)11-6-20-21(8-11)7-10-2-1-3-17-5-10/h1-3,5-6,8-9H,7H2,(H2,16,18,19)" +Q0E InChIKey InChI 1.03 CXHWYZDXLJBAJA-UHFFFAOYSA-N +Q0E SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc(c2cnn(Cc3cccnc3)c2)c1C#N" +Q0E SMILES CACTVS 3.385 "Nc1ncnc(c2cnn(Cc3cccnc3)c2)c1C#N" +Q0E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)Cn2cc(cn2)c3c(c(ncn3)N)C#N" +Q0E SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)Cn2cc(cn2)c3c(c(ncn3)N)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -Q0E acedrg 243 "dictionary generator" -Q0E acedrg_database 11 "data source" -Q0E rdkit 2017.03.2 "Chemoinformatics tool" -Q0E refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +Q0E acedrg 326 "dictionary generator" +Q0E acedrg_database 12 "data source" +Q0E rdkit 2023.03.3 "Chemoinformatics tool" +Q0E servalcat 0.4.120 'optimization tool' diff --git a/q/Q0H.cif b/q/Q0H.cif index da456e708..dc5decdfa 100644 --- a/q/Q0H.cif +++ b/q/Q0H.cif @@ -7,97 +7,136 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -Q0H Q0H 4-azanyl-6-[1-[[3,4-bis(fluoranyl)phenyl]methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile NON-POLYMER 33 23 . +Q0H Q0H "4-azanyl-6-[1-[[3,4-bis(fluoranyl)phenyl]methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile" NON-POLYMER 33 23 . data_comp_Q0H loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -Q0H C10 C CR5 0 19.632 15.582 34.475 -Q0H N12 N NR5 0 20.172 15.348 36.584 -Q0H C13 C CH2 0 20.506 14.835 37.908 -Q0H C15 C CR16 0 22.796 15.276 38.869 -Q0H C17 C CR6 0 24.686 13.953 38.211 -Q0H C20 C CR16 0 22.543 13.502 37.287 -Q0H N01 N NH2 0 19.656 13.266 30.087 -Q0H C02 C CR6 0 19.244 14.226 30.933 -Q0H C03 C CR6 0 19.722 14.315 32.265 -Q0H C04 C CSP 0 20.682 13.352 32.732 -Q0H N05 N NSP 0 21.407 12.543 33.108 -Q0H C06 C CR6 0 19.231 15.351 33.084 -Q0H N07 N NRD6 0 18.335 16.224 32.571 -Q0H C08 C CR16 0 17.938 16.068 31.305 -Q0H N09 N NRD6 0 18.350 15.114 30.468 -Q0H C11 C CR15 0 19.817 14.660 35.490 -Q0H C14 C CR6 0 21.978 14.527 38.033 -Q0H C16 C CR6 0 24.137 14.978 38.951 -Q0H F18 F F 0 26.005 13.696 38.325 -Q0H C19 C CR16 0 23.897 13.203 37.372 -Q0H F21 F F 0 24.945 15.694 39.767 -Q0H N22 N NRD5 0 20.232 16.677 36.334 -Q0H C23 C CR15 0 19.899 16.831 35.062 -Q0H H1 H H 0 19.990 14.020 38.073 -Q0H H2 H H 0 20.251 15.497 38.581 -Q0H H3 H H 0 22.422 15.993 39.389 -Q0H H4 H H 0 21.995 12.993 36.713 -Q0H H5 H H 0 20.136 13.479 29.385 -Q0H H6 H H 0 19.444 12.429 30.241 -Q0H H7 H H 0 17.308 16.689 30.972 -Q0H H8 H H 0 19.719 13.726 35.418 -Q0H H9 H H 0 24.268 12.507 36.870 -Q0H H10 H H 0 19.857 17.670 34.634 +Q0H C10 C1 C CR5 0 19.501 15.527 34.599 +Q0H N12 N1 N NH0 0 19.991 15.297 36.736 +Q0H C13 C2 C CH2 0 20.442 14.837 38.045 +Q0H C15 C3 C CR16 0 22.839 15.547 38.327 +Q0H C17 C4 C CR6 0 24.635 13.975 38.116 +Q0H C20 C5 C CR16 0 22.390 13.256 37.842 +Q0H N01 N2 N NH2 0 19.910 13.418 30.074 +Q0H C02 C6 C CR6 0 19.461 14.333 30.949 +Q0H C03 C7 C CR6 0 19.806 14.321 32.325 +Q0H C04 C8 C CSP 0 20.688 13.300 32.810 +Q0H N05 N3 N NSP 0 21.392 12.483 33.190 +Q0H C06 C9 C CR6 0 19.294 15.339 33.161 +Q0H N07 N4 N N20 0 18.470 16.263 32.624 +Q0H C08 C10 C CR16 0 18.194 16.195 31.319 +Q0H N09 N5 N N20 0 18.642 15.286 30.462 +Q0H C11 C11 C CR15 0 20.045 14.671 35.556 +Q0H C14 C12 C CR6 0 21.922 14.539 38.075 +Q0H C16 C13 C CR6 0 24.185 15.253 38.346 +Q0H F18 F1 F F 0 25.962 13.734 38.145 +Q0H C19 C14 C CR16 0 23.748 12.962 37.862 +Q0H F21 F2 F F 0 25.092 16.227 38.594 +Q0H N22 N6 N N20 0 19.427 16.513 36.632 +Q0H C23 C15 C CR15 0 19.117 16.653 35.351 +Q0H H1 H1 H H 0 19.943 14.028 38.284 +Q0H H2 H2 H H 0 20.237 15.522 38.715 +Q0H H3 H3 H H 0 22.534 16.433 38.487 +Q0H H4 H4 H H 0 21.772 12.563 37.668 +Q0H H5 H5 H H 0 19.663 13.467 29.234 +Q0H H6 H6 H H 0 20.443 12.768 30.308 +Q0H H7 H7 H H 0 17.621 16.857 30.967 +Q0H H8 H8 H H 0 20.398 13.822 35.410 +Q0H H9 H9 H H 0 24.056 12.086 37.704 +Q0H H10 H10 H H 0 18.713 17.422 34.989 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +Q0H C10 C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)2{1|C<2>,1|C<4>,2|C<3>} +Q0H N12 N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]HH){1|C<3>,1|H<1>} +Q0H C13 C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2 +Q0H C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<3>,1|F<1>,1|H<1>} +Q0H C17 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(F){1|C<3>,2|H<1>} +Q0H C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|H<1>} +Q0H N01 N(C[6a]C[6a]N[6a])(H)2 +Q0H C02 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>} +Q0H C03 C[6a](C[6a]C[5a]N[6a])(C[6a]N[6a]N)(CN){3|C<3>} +Q0H C04 C(C[6a]C[6a]2)(N) +Q0H N05 N(CC[6a]) +Q0H C06 C[6a](C[5a]C[5a]2)(C[6a]C[6a]C)(N[6a]C[6a]){2|N<2>,2|N<3>,3|H<1>} +Q0H N07 N[6a](C[6a]C[5a]C[6a])(C[6a]N[6a]H){1|C<2>,3|C<3>} +Q0H C08 C[6a](N[6a]C[6a])2(H){1|N<3>,2|C<3>} +Q0H N09 N[6a](C[6a]C[6a]N)(C[6a]N[6a]H){1|C<2>,1|C<3>} +Q0H C11 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|N<2>} +Q0H C14 C[6a](C[6a]C[6a]H)2(CN[5a]HH){1|C<3>,1|F<1>,1|H<1>} +Q0H C16 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(F){1|C<3>,1|C<4>,1|H<1>} +Q0H F18 F(C[6a]C[6a]2) +Q0H C19 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|F<1>} +Q0H F21 F(C[6a]C[6a]2) +Q0H N22 N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>} +Q0H C23 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +Q0H H1 H(CC[6a]N[5a]H) +Q0H H2 H(CC[6a]N[5a]H) +Q0H H3 H(C[6a]C[6a]2) +Q0H H4 H(C[6a]C[6a]2) +Q0H H5 H(NC[6a]H) +Q0H H6 H(NC[6a]H) +Q0H H7 H(C[6a]N[6a]2) +Q0H H8 H(C[5a]C[5a]N[5a]) +Q0H H9 H(C[6a]C[6a]2) +Q0H H10 H(C[5a]C[5a]N[5a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -Q0H N01 C02 SINGLE n 1.343 0.0100 1.343 0.0100 -Q0H C02 N09 DOUBLE y 1.339 0.0100 1.339 0.0100 -Q0H C08 N09 SINGLE y 1.329 0.0101 1.329 0.0101 -Q0H C02 C03 SINGLE y 1.415 0.0100 1.415 0.0100 -Q0H N07 C08 DOUBLE y 1.331 0.0102 1.331 0.0102 -Q0H C03 C04 SINGLE n 1.436 0.0100 1.436 0.0100 -Q0H C03 C06 DOUBLE y 1.403 0.0100 1.403 0.0100 -Q0H C06 N07 SINGLE y 1.345 0.0127 1.345 0.0127 -Q0H C04 N05 TRIPLE n 1.149 0.0200 1.149 0.0200 -Q0H C10 C06 SINGLE n 1.462 0.0106 1.462 0.0106 -Q0H C10 C23 SINGLE y 1.407 0.0109 1.407 0.0109 -Q0H C10 C11 DOUBLE y 1.391 0.0200 1.391 0.0200 -Q0H N22 C23 DOUBLE y 1.322 0.0100 1.322 0.0100 -Q0H N12 C11 SINGLE y 1.341 0.0100 1.341 0.0100 -Q0H N12 N22 SINGLE y 1.352 0.0100 1.352 0.0100 -Q0H N12 C13 SINGLE n 1.460 0.0100 1.460 0.0100 -Q0H C20 C19 DOUBLE y 1.386 0.0101 1.386 0.0101 +Q0H N01 C02 SINGLE n 1.340 0.0100 1.340 0.0100 +Q0H C02 N09 DOUBLE y 1.349 0.0100 1.349 0.0100 +Q0H C08 N09 SINGLE y 1.328 0.0100 1.328 0.0100 +Q0H C02 C03 SINGLE y 1.416 0.0100 1.416 0.0100 +Q0H N07 C08 DOUBLE y 1.334 0.0100 1.334 0.0100 +Q0H C03 C04 SINGLE n 1.433 0.0100 1.433 0.0100 +Q0H C03 C06 DOUBLE y 1.407 0.0100 1.407 0.0100 +Q0H C06 N07 SINGLE y 1.344 0.0136 1.344 0.0136 +Q0H C04 N05 TRIPLE n 1.143 0.0104 1.143 0.0104 +Q0H C10 C06 SINGLE n 1.456 0.0100 1.456 0.0100 +Q0H C10 C23 SINGLE y 1.393 0.0199 1.393 0.0199 +Q0H C10 C11 DOUBLE y 1.390 0.0200 1.390 0.0200 +Q0H N22 C23 DOUBLE y 1.324 0.0100 1.324 0.0100 +Q0H N12 C11 SINGLE y 1.338 0.0100 1.338 0.0100 +Q0H N12 N22 SINGLE y 1.344 0.0100 1.344 0.0100 +Q0H N12 C13 SINGLE n 1.458 0.0111 1.458 0.0111 +Q0H C20 C19 DOUBLE y 1.390 0.0100 1.390 0.0100 Q0H C20 C14 SINGLE y 1.384 0.0100 1.384 0.0100 -Q0H C17 C19 SINGLE y 1.371 0.0101 1.371 0.0101 -Q0H C13 C14 SINGLE n 1.509 0.0100 1.509 0.0100 +Q0H C17 C19 SINGLE y 1.371 0.0100 1.371 0.0100 +Q0H C13 C14 SINGLE n 1.508 0.0100 1.508 0.0100 Q0H C15 C14 DOUBLE y 1.384 0.0100 1.384 0.0100 -Q0H C17 F18 SINGLE n 1.349 0.0141 1.349 0.0141 -Q0H C17 C16 DOUBLE y 1.372 0.0134 1.372 0.0134 -Q0H C15 C16 SINGLE y 1.373 0.0100 1.373 0.0100 +Q0H C17 F18 SINGLE n 1.349 0.0120 1.349 0.0120 +Q0H C17 C16 DOUBLE y 1.375 0.0102 1.375 0.0102 +Q0H C15 C16 SINGLE y 1.378 0.0100 1.378 0.0100 Q0H C16 F21 SINGLE n 1.353 0.0100 1.353 0.0100 -Q0H C13 H1 SINGLE n 1.089 0.0100 0.978 0.0118 -Q0H C13 H2 SINGLE n 1.089 0.0100 0.978 0.0118 -Q0H C15 H3 SINGLE n 1.082 0.0130 0.961 0.0200 -Q0H C20 H4 SINGLE n 1.082 0.0130 0.943 0.0173 -Q0H N01 H5 SINGLE n 1.016 0.0100 0.877 0.0200 -Q0H N01 H6 SINGLE n 1.016 0.0100 0.877 0.0200 -Q0H C08 H7 SINGLE n 1.082 0.0130 0.946 0.0165 -Q0H C11 H8 SINGLE n 1.082 0.0130 0.942 0.0200 -Q0H C19 H9 SINGLE n 1.082 0.0130 0.935 0.0100 -Q0H C23 H10 SINGLE n 1.082 0.0130 0.943 0.0100 +Q0H C13 H1 SINGLE n 1.092 0.0100 0.979 0.0121 +Q0H C13 H2 SINGLE n 1.092 0.0100 0.979 0.0121 +Q0H C15 H3 SINGLE n 1.085 0.0150 0.951 0.0200 +Q0H C20 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +Q0H N01 H5 SINGLE n 1.013 0.0120 0.875 0.0200 +Q0H N01 H6 SINGLE n 1.013 0.0120 0.875 0.0200 +Q0H C08 H7 SINGLE n 1.085 0.0150 0.944 0.0147 +Q0H C11 H8 SINGLE n 1.085 0.0150 0.932 0.0100 +Q0H C19 H9 SINGLE n 1.085 0.0150 0.942 0.0132 +Q0H C23 H10 SINGLE n 1.085 0.0150 0.941 0.0121 loop_ _chem_comp_angle.comp_id @@ -106,61 +145,61 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -Q0H C06 C10 C23 126.391 1.50 -Q0H C06 C10 C11 127.117 2.96 -Q0H C23 C10 C11 106.492 1.50 -Q0H C11 N12 N22 111.036 1.50 -Q0H C11 N12 C13 128.631 1.50 -Q0H N22 N12 C13 120.332 1.50 -Q0H N12 C13 C14 112.843 1.50 -Q0H N12 C13 H1 108.809 1.50 -Q0H N12 C13 H2 108.809 1.50 -Q0H C14 C13 H1 109.138 1.50 -Q0H C14 C13 H2 109.138 1.50 -Q0H H1 C13 H2 107.929 1.50 -Q0H C14 C15 C16 119.261 1.50 -Q0H C14 C15 H3 119.983 1.50 -Q0H C16 C15 H3 120.756 1.50 -Q0H C19 C17 F18 120.462 1.50 -Q0H C19 C17 C16 120.629 1.50 -Q0H F18 C17 C16 118.909 1.50 -Q0H C19 C20 C14 121.462 1.50 -Q0H C19 C20 H4 119.214 1.50 -Q0H C14 C20 H4 119.324 1.50 -Q0H C02 N01 H5 119.860 1.50 -Q0H C02 N01 H6 119.860 1.50 -Q0H H5 N01 H6 120.280 1.85 -Q0H N01 C02 N09 117.497 1.55 -Q0H N01 C02 C03 121.732 1.50 -Q0H N09 C02 C03 120.771 1.50 -Q0H C02 C03 C04 119.089 2.02 -Q0H C02 C03 C06 119.688 1.50 -Q0H C04 C03 C06 121.223 1.50 -Q0H C03 C04 N05 177.968 1.50 -Q0H C03 C06 N07 119.850 1.50 -Q0H C03 C06 C10 123.588 1.50 -Q0H N07 C06 C10 116.562 1.50 -Q0H C08 N07 C06 117.992 1.51 -Q0H N09 C08 N07 125.270 1.50 -Q0H N09 C08 H7 117.327 1.50 -Q0H N07 C08 H7 117.402 1.50 -Q0H C02 N09 C08 116.429 1.50 -Q0H C10 C11 N12 107.587 1.50 -Q0H C10 C11 H8 125.992 1.50 -Q0H N12 C11 H8 126.421 2.21 -Q0H C20 C14 C13 120.649 1.50 -Q0H C20 C14 C15 118.684 1.50 -Q0H C13 C14 C15 120.667 1.50 -Q0H C17 C16 C15 121.221 1.50 -Q0H C17 C16 F21 118.658 1.50 -Q0H C15 C16 F21 120.122 1.50 -Q0H C20 C19 C17 118.744 1.50 -Q0H C20 C19 H9 120.869 1.50 -Q0H C17 C19 H9 120.388 1.50 -Q0H C23 N22 N12 105.048 1.50 -Q0H C10 C23 N22 109.837 1.50 -Q0H C10 C23 H10 126.567 3.00 -Q0H N22 C23 H10 123.596 2.33 +Q0H C06 C10 C23 126.210 1.50 +Q0H C06 C10 C11 125.964 3.00 +Q0H C23 C10 C11 107.826 3.00 +Q0H C11 N12 N22 111.428 1.50 +Q0H C11 N12 C13 129.576 1.50 +Q0H N22 N12 C13 118.995 1.50 +Q0H N12 C13 C14 112.570 1.50 +Q0H N12 C13 H1 108.870 1.50 +Q0H N12 C13 H2 108.870 1.50 +Q0H C14 C13 H1 109.157 1.50 +Q0H C14 C13 H2 109.157 1.50 +Q0H H1 C13 H2 107.955 1.50 +Q0H C14 C15 C16 119.385 1.50 +Q0H C14 C15 H3 119.893 1.50 +Q0H C16 C15 H3 120.722 1.50 +Q0H C19 C17 F18 120.503 1.50 +Q0H C19 C17 C16 120.631 1.50 +Q0H F18 C17 C16 118.867 1.50 +Q0H C19 C20 C14 121.424 1.50 +Q0H C19 C20 H4 119.215 1.50 +Q0H C14 C20 H4 119.362 1.50 +Q0H C02 N01 H5 119.897 3.00 +Q0H C02 N01 H6 119.897 3.00 +Q0H H5 N01 H6 120.206 3.00 +Q0H N01 C02 N09 117.502 2.17 +Q0H N01 C02 C03 121.617 1.50 +Q0H N09 C02 C03 120.881 1.50 +Q0H C02 C03 C04 119.000 3.00 +Q0H C02 C03 C06 119.960 2.35 +Q0H C04 C03 C06 121.039 1.50 +Q0H C03 C04 N05 180.000 3.00 +Q0H C03 C06 N07 120.291 1.50 +Q0H C03 C06 C10 125.017 3.00 +Q0H N07 C06 C10 114.692 1.50 +Q0H C08 N07 C06 116.499 1.50 +Q0H N09 C08 N07 125.609 1.50 +Q0H N09 C08 H7 117.113 2.55 +Q0H N07 C08 H7 117.279 1.50 +Q0H C02 N09 C08 116.760 1.50 +Q0H C10 C11 N12 107.485 1.50 +Q0H C10 C11 H8 126.514 1.66 +Q0H N12 C11 H8 126.000 1.50 +Q0H C20 C14 C13 120.617 1.62 +Q0H C20 C14 C15 118.745 1.50 +Q0H C13 C14 C15 120.638 2.22 +Q0H C17 C16 C15 121.022 1.50 +Q0H C17 C16 F21 118.715 1.50 +Q0H C15 C16 F21 120.263 1.50 +Q0H C20 C19 C17 118.793 1.50 +Q0H C20 C19 H9 120.809 1.50 +Q0H C17 C19 H9 120.398 1.50 +Q0H C23 N22 N12 103.859 1.50 +Q0H C10 C23 N22 109.402 3.00 +Q0H C10 C23 H10 125.290 1.50 +Q0H N22 C23 H10 125.307 1.50 loop_ _chem_comp_tor.comp_id @@ -172,28 +211,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -Q0H sp2_sp2_5 C03 C06 C10 C23 180.000 5.0 2 -Q0H const_51 C06 C10 C11 N12 180.000 10.0 2 -Q0H const_15 C06 C10 C23 N22 180.000 10.0 2 -Q0H const_sp2_sp2_7 C03 C06 N07 C08 0.000 5.0 2 -Q0H const_sp2_sp2_5 N09 C08 N07 C06 0.000 5.0 2 -Q0H const_sp2_sp2_3 N07 C08 N09 C02 0.000 5.0 2 -Q0H const_22 C10 C11 N12 C13 180.000 10.0 2 -Q0H sp2_sp3_2 C11 N12 C13 C14 -90.000 10.0 6 -Q0H const_20 C13 N12 N22 C23 180.000 10.0 2 -Q0H const_17 C10 C23 N22 N12 0.000 10.0 2 -Q0H sp2_sp3_8 C20 C14 C13 N12 -90.000 10.0 6 -Q0H const_27 C13 C14 C15 C16 180.000 10.0 2 -Q0H const_54 C14 C15 C16 F21 180.000 10.0 2 -Q0H const_44 F21 C16 C17 F18 0.000 10.0 2 -Q0H const_39 F18 C17 C19 C20 180.000 10.0 2 -Q0H const_31 C13 C14 C20 C19 180.000 10.0 2 -Q0H const_33 C17 C19 C20 C14 0.000 10.0 2 -Q0H sp2_sp2_3 N09 C02 N01 H5 0.000 5.0 2 -Q0H const_sp2_sp2_2 N01 C02 N09 C08 180.000 5.0 2 -Q0H const_48 N01 C02 C03 C04 0.000 10.0 2 -Q0H const_11 C04 C03 C06 N07 180.000 10.0 2 -Q0H other_tor_1 N05 C04 C03 C02 90.000 10.0 1 +Q0H sp2_sp2_1 C03 C06 C10 C23 180.000 5.0 2 +Q0H const_0 C06 C10 C11 N12 180.000 0.0 1 +Q0H const_1 C06 C10 C23 N22 180.000 0.0 1 +Q0H const_2 C03 C06 N07 C08 0.000 0.0 1 +Q0H const_3 N09 C08 N07 C06 0.000 0.0 1 +Q0H const_4 N07 C08 N09 C02 0.000 0.0 1 +Q0H const_5 C10 C11 N12 C13 180.000 0.0 1 +Q0H sp2_sp3_1 C11 N12 C13 C14 -90.000 20.0 6 +Q0H const_6 C13 N12 N22 C23 180.000 0.0 1 +Q0H const_7 C10 C23 N22 N12 0.000 0.0 1 +Q0H sp2_sp3_2 C20 C14 C13 N12 -90.000 20.0 6 +Q0H const_8 C13 C14 C15 C16 180.000 0.0 1 +Q0H const_9 C14 C15 C16 F21 180.000 0.0 1 +Q0H const_10 F21 C16 C17 F18 0.000 0.0 1 +Q0H const_11 F18 C17 C19 C20 180.000 0.0 1 +Q0H const_12 C13 C14 C20 C19 180.000 0.0 1 +Q0H const_13 C17 C19 C20 C14 0.000 0.0 1 +Q0H sp2_sp2_2 N09 C02 N01 H5 0.000 5.0 2 +Q0H const_14 N01 C02 N09 C08 180.000 0.0 1 +Q0H const_15 N01 C02 C03 C04 0.000 0.0 1 +Q0H const_16 C04 C03 C06 N07 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -206,7 +244,7 @@ Q0H plan-1 C11 0.020 Q0H plan-1 C13 0.020 Q0H plan-1 C23 0.020 Q0H plan-1 H10 0.020 -Q0H plan-1 H8 0.020 +Q0H plan-1 H8 0.020 Q0H plan-1 N12 0.020 Q0H plan-1 N22 0.020 Q0H plan-2 C02 0.020 @@ -215,7 +253,7 @@ Q0H plan-2 C04 0.020 Q0H plan-2 C06 0.020 Q0H plan-2 C08 0.020 Q0H plan-2 C10 0.020 -Q0H plan-2 H7 0.020 +Q0H plan-2 H7 0.020 Q0H plan-2 N01 0.020 Q0H plan-2 N07 0.020 Q0H plan-2 N09 0.020 @@ -228,33 +266,56 @@ Q0H plan-3 C19 0.020 Q0H plan-3 C20 0.020 Q0H plan-3 F18 0.020 Q0H plan-3 F21 0.020 -Q0H plan-3 H3 0.020 -Q0H plan-3 H4 0.020 -Q0H plan-3 H9 0.020 +Q0H plan-3 H3 0.020 +Q0H plan-3 H4 0.020 +Q0H plan-3 H9 0.020 Q0H plan-4 C02 0.020 -Q0H plan-4 H5 0.020 -Q0H plan-4 H6 0.020 +Q0H plan-4 H5 0.020 +Q0H plan-4 H6 0.020 Q0H plan-4 N01 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +Q0H ring-1 C10 YES +Q0H ring-1 N12 YES +Q0H ring-1 C11 YES +Q0H ring-1 N22 YES +Q0H ring-1 C23 YES +Q0H ring-2 C02 YES +Q0H ring-2 C03 YES +Q0H ring-2 C06 YES +Q0H ring-2 N07 YES +Q0H ring-2 C08 YES +Q0H ring-2 N09 YES +Q0H ring-3 C15 YES +Q0H ring-3 C17 YES +Q0H ring-3 C20 YES +Q0H ring-3 C14 YES +Q0H ring-3 C16 YES +Q0H ring-3 C19 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -Q0H InChI InChI 1.03 InChI=1S/C15H10F2N6/c16-12-2-1-9(3-13(12)17)6-23-7-10(5-22-23)14-11(4-18)15(19)21-8-20-14/h1-3,5,7-8H,6H2,(H2,19,20,21) -Q0H InChIKey InChI 1.03 XIBXZPKIDAMNCF-UHFFFAOYSA-N -Q0H SMILES_CANONICAL CACTVS 3.385 Nc1ncnc(c2cnn(Cc3ccc(F)c(F)c3)c2)c1C#N -Q0H SMILES CACTVS 3.385 Nc1ncnc(c2cnn(Cc3ccc(F)c(F)c3)c2)c1C#N -Q0H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(c(cc1Cn2cc(cn2)c3c(c(ncn3)N)C#N)F)F -Q0H SMILES "OpenEye OEToolkits" 2.0.7 c1cc(c(cc1Cn2cc(cn2)c3c(c(ncn3)N)C#N)F)F +Q0H InChI InChI 1.03 "InChI=1S/C15H10F2N6/c16-12-2-1-9(3-13(12)17)6-23-7-10(5-22-23)14-11(4-18)15(19)21-8-20-14/h1-3,5,7-8H,6H2,(H2,19,20,21)" +Q0H InChIKey InChI 1.03 XIBXZPKIDAMNCF-UHFFFAOYSA-N +Q0H SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc(c2cnn(Cc3ccc(F)c(F)c3)c2)c1C#N" +Q0H SMILES CACTVS 3.385 "Nc1ncnc(c2cnn(Cc3ccc(F)c(F)c3)c2)c1C#N" +Q0H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1Cn2cc(cn2)c3c(c(ncn3)N)C#N)F)F" +Q0H SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1Cn2cc(cn2)c3c(c(ncn3)N)C#N)F)F" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -Q0H acedrg 243 "dictionary generator" -Q0H acedrg_database 11 "data source" -Q0H rdkit 2017.03.2 "Chemoinformatics tool" -Q0H refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +Q0H acedrg 326 "dictionary generator" +Q0H acedrg_database 12 "data source" +Q0H rdkit 2023.03.3 "Chemoinformatics tool" +Q0H servalcat 0.4.120 'optimization tool' diff --git a/q/Q0M.cif b/q/Q0M.cif index a3af24a03..aa7f417c8 100644 --- a/q/Q0M.cif +++ b/q/Q0M.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,125 +7,179 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -Q0M Q0M 3-{[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonyl]amino}-5-(1-cyanocyclobutyl)-2-hydroxy-N-methylbenzamide NON-POLYMER 47 30 . -# +Q0M Q0M "3-{[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonyl]amino}-5-(1-cyanocyclobutyl)-2-hydroxy-N-methylbenzamide" NON-POLYMER 47 30 . + data_comp_Q0M -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -Q0M C10 C CR6 0 -4.295 -4.666 -2.896 -Q0M C13 C C 0 -1.791 -7.531 -2.575 -Q0M C15 C CH2 0 -8.694 -6.481 -3.017 -Q0M C17 C CT 0 -6.806 -7.558 -2.944 -Q0M C01 C CR16 0 -7.732 -3.192 1.023 -Q0M C02 C CR6 0 -8.427 -2.876 -0.121 -Q0M C03 C CR16 0 -7.761 -2.574 -1.295 -Q0M C04 C CR6 0 -6.352 -2.587 -1.332 -Q0M C05 C CR6 0 -5.643 -2.910 -0.155 -Q0M C06 C CR6 0 -6.349 -3.210 1.010 -Q0M C07 C CR16 0 -4.254 -7.453 -2.761 -Q0M C08 C CR6 0 -3.054 -6.744 -2.705 -Q0M C09 C CR6 0 -3.066 -5.345 -2.775 -Q0M C11 C CR16 0 -5.487 -5.407 -2.953 -Q0M C12 C CR6 0 -5.485 -6.801 -2.886 -Q0M C14 C CH3 0 -0.446 -9.075 -1.241 -Q0M C16 C CH2 0 -7.790 -7.146 -4.062 -Q0M C18 C CH2 0 -7.854 -7.111 -1.899 -Q0M C19 C CSP 0 -6.664 -9.025 -2.915 -Q0M N01 N NH1 0 -4.258 -3.236 -2.968 -Q0M N02 N NH1 0 -1.625 -8.254 -1.465 -Q0M N03 N NSP 0 -6.548 -10.167 -2.852 -Q0M O01 O OH1 0 -4.267 -2.934 -0.147 -Q0M O02 O O 0 -6.386 -2.461 -3.928 -Q0M O03 O O 0 -4.937 -0.896 -2.687 -Q0M O04 O OH1 0 -1.887 -4.636 -2.722 -Q0M O05 O O 0 -0.949 -7.502 -3.474 -Q0M S01 S S3 0 -5.508 -2.200 -2.830 -Q0M BR1 BR BR 0 -10.326 -2.855 -0.089 -Q0M CL1 CL CL 0 -5.484 -3.609 2.457 -Q0M H1 H H 0 -8.663 -5.502 -3.032 -Q0M H2 H H 0 -9.621 -6.794 -3.039 -Q0M H3 H H 0 -8.196 -3.394 1.811 -Q0M H4 H H 0 -8.248 -2.360 -2.065 -Q0M H5 H H 0 -4.225 -8.392 -2.712 -Q0M H6 H H 0 -6.309 -4.957 -3.035 -Q0M H7 H H 0 0.351 -8.524 -1.308 -Q0M H8 H H 0 -0.408 -9.778 -1.910 -Q0M H9 H H 0 -0.490 -9.473 -0.357 -Q0M H10 H H 0 -8.212 -7.899 -4.526 -Q0M H11 H H 0 -7.411 -6.520 -4.714 -Q0M H12 H H 0 -8.304 -7.849 -1.437 -Q0M H13 H H 0 -7.513 -6.463 -1.247 -Q0M H14 H H 0 -3.489 -2.866 -3.102 -Q0M H15 H H 0 -2.246 -8.234 -0.847 -Q0M H16 H H 0 -3.849 -3.572 0.252 -Q0M H17 H H 0 -1.401 -4.661 -2.012 +Q0M C10 C1 C CR6 0 -4.248 -4.666 -2.769 +Q0M C13 C2 C C 0 -1.557 -7.357 -2.696 +Q0M C15 C3 C CH2 0 -8.679 -6.912 -2.686 +Q0M C17 C4 C CT 0 -6.647 -7.665 -3.003 +Q0M C01 C5 C CR16 0 -8.055 -2.967 0.920 +Q0M C02 C6 C CR6 0 -8.627 -2.697 -0.307 +Q0M C03 C7 C CR16 0 -7.848 -2.454 -1.423 +Q0M C04 C8 C CR6 0 -6.464 -2.481 -1.332 +Q0M C05 C9 C CR6 0 -5.867 -2.750 -0.098 +Q0M C06 C10 C CR6 0 -6.677 -2.993 1.021 +Q0M C07 C11 C CR16 0 -4.107 -7.433 -2.841 +Q0M C08 C12 C CR6 0 -2.910 -6.692 -2.765 +Q0M C09 C13 C CR6 0 -2.990 -5.292 -2.715 +Q0M C11 C14 C CR16 0 -5.406 -5.434 -2.861 +Q0M C12 C15 C CR6 0 -5.369 -6.831 -2.907 +Q0M C14 C16 C CH3 0 -0.233 -9.429 -2.577 +Q0M C16 C17 C CH2 0 -7.824 -7.221 -3.928 +Q0M C18 C18 C CH2 0 -7.605 -7.540 -1.780 +Q0M C19 C19 C CSP 0 -6.412 -9.098 -3.267 +Q0M N01 N1 N NH1 0 -4.238 -3.235 -2.722 +Q0M N02 N2 N NH1 0 -1.453 -8.658 -2.398 +Q0M N03 N3 N NSP 0 -6.232 -10.201 -3.470 +Q0M O01 O1 O OH1 0 -4.505 -2.774 -0.001 +Q0M O02 O2 O O 0 -6.226 -2.457 -3.938 +Q0M O03 O3 O O 0 -4.891 -0.872 -2.603 +Q0M O04 O4 O OH1 0 -1.948 -4.427 -2.628 +Q0M O05 O5 O O 0 -0.558 -6.692 -2.990 +Q0M S01 S1 S S3 0 -5.472 -2.169 -2.757 +Q0M BR1 BR1 BR BR 0 -10.519 -2.659 -0.458 +Q0M CL1 CL1 CL CL 0 -5.933 -3.330 2.551 +Q0M H1 H1 H H 0 -9.536 -7.387 -2.670 +Q0M H2 H2 H H 0 -8.815 -5.954 -2.530 +Q0M H3 H3 H H 0 -8.587 -3.130 1.671 +Q0M H4 H4 H H 0 -8.261 -2.272 -2.250 +Q0M H5 H5 H H 0 -4.050 -8.379 -2.878 +Q0M H6 H6 H H 0 -6.232 -5.004 -2.892 +Q0M H7 H7 H H 0 0.486 -9.021 -2.069 +Q0M H8 H8 H H 0 0.006 -9.446 -3.517 +Q0M H9 H9 H H 0 -0.374 -10.336 -2.263 +Q0M H10 H10 H H 0 -7.625 -6.429 -4.471 +Q0M H11 H11 H H 0 -8.197 -7.936 -4.488 +Q0M H12 H12 H H 0 -7.879 -8.397 -1.386 +Q0M H13 H13 H H 0 -7.275 -6.931 -1.086 +Q0M H14 H14 H H 0 -3.472 -2.852 -2.667 +Q0M H15 H15 H H 0 -2.117 -9.062 -2.028 +Q0M H16 H16 H H 0 -4.242 -2.949 0.799 +Q0M H17 H17 H H 0 -1.184 -4.809 -2.596 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +Q0M C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NHS){1|C<4>,2|C<3>} +Q0M C13 C(C[6a]C[6a]2)(NCH)(O) +Q0M C15 C[4](C[4]C[4]HH)2(H)2{1|C<2>,1|C<3>} +Q0M C17 C[4](C[6a]C[6a]2)(C[4]C[4]HH)2(CN){2|C<3>,4|H<1>} +Q0M C01 C[6a](C[6a]C[6a]Br)(C[6a]C[6a]Cl)(H){1|C<3>,1|H<1>,1|O<2>} +Q0M C02 C[6a](C[6a]C[6a]H)2(Br){1|Cl<1>,1|C<3>,1|S<4>} +Q0M C03 C[6a](C[6a]C[6a]Br)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>} +Q0M C04 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO){1|Br<1>,1|Cl<1>,1|C<3>} +Q0M C05 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(OH){1|C<3>,2|H<1>} +Q0M C06 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(Cl){1|Br<1>,1|C<3>,1|S<4>} +Q0M C07 C[6a](C[6a]C[6a]C[4])(C[6a]C[6a]C)(H){1|C<2>,1|C<3>,1|H<1>,1|O<2>,2|C<4>} +Q0M C08 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CNO){1|C<3>,1|C<4>,1|N<3>} +Q0M C09 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(OH){1|C<3>,2|H<1>} +Q0M C11 C[6a](C[6a]C[6a]C[4])(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>,1|O<2>,2|C<4>} +Q0M C12 C[6a](C[6a]C[6a]H)2(C[4]C[4]2C){1|C<4>,1|N<3>,2|C<3>,4|H<1>} +Q0M C14 C(NCH)(H)3 +Q0M C16 C[4](C[4]C[6a]C[4]C)(C[4]C[4]HH)(H)2{2|C<3>,2|H<1>} +Q0M C18 C[4](C[4]C[6a]C[4]C)(C[4]C[4]HH)(H)2{2|C<3>,2|H<1>} +Q0M C19 C(C[4]C[6a]C[4]2)(N) +Q0M N01 N(C[6a]C[6a]2)(SC[6a]OO)(H) +Q0M N02 N(CC[6a]O)(CH3)(H) +Q0M N03 N(CC[4]) +Q0M O01 O(C[6a]C[6a]2)(H) +Q0M O02 O(SC[6a]NO) +Q0M O03 O(SC[6a]NO) +Q0M O04 O(C[6a]C[6a]2)(H) +Q0M O05 O(CC[6a]N) +Q0M S01 S(C[6a]C[6a]2)(NC[6a]H)(O)2 +Q0M BR1 Br(C[6a]C[6a]2) +Q0M CL1 Cl(C[6a]C[6a]2) +Q0M H1 H(C[4]C[4]2H) +Q0M H2 H(C[4]C[4]2H) +Q0M H3 H(C[6a]C[6a]2) +Q0M H4 H(C[6a]C[6a]2) +Q0M H5 H(C[6a]C[6a]2) +Q0M H6 H(C[6a]C[6a]2) +Q0M H7 H(CHHN) +Q0M H8 H(CHHN) +Q0M H9 H(CHHN) +Q0M H10 H(C[4]C[4]2H) +Q0M H11 H(C[4]C[4]2H) +Q0M H12 H(C[4]C[4]2H) +Q0M H13 H(C[4]C[4]2H) +Q0M H14 H(NC[6a]S) +Q0M H15 H(NCC) +Q0M H16 H(OC[6a]) +Q0M H17 H(OC[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -Q0M C15 C16 SINGLE n 1.534 0.0176 1.534 0.0176 -Q0M C17 C16 SINGLE n 1.539 0.0184 1.539 0.0184 -Q0M C15 C18 SINGLE n 1.534 0.0176 1.534 0.0176 -Q0M C17 C18 SINGLE n 1.539 0.0184 1.539 0.0184 -Q0M C17 C19 SINGLE n 1.472 0.0100 1.472 0.0100 -Q0M C17 C12 SINGLE n 1.512 0.0113 1.512 0.0113 -Q0M C19 N03 TRIPLE n 1.149 0.0200 1.149 0.0200 -Q0M C11 C12 SINGLE y 1.387 0.0107 1.387 0.0107 -Q0M C07 C12 DOUBLE y 1.390 0.0100 1.390 0.0100 -Q0M C10 C11 DOUBLE y 1.396 0.0125 1.396 0.0125 -Q0M C07 C08 SINGLE y 1.391 0.0100 1.391 0.0100 -Q0M C10 N01 SINGLE n 1.426 0.0100 1.426 0.0100 -Q0M C10 C09 SINGLE y 1.403 0.0126 1.403 0.0126 -Q0M N01 S01 SINGLE n 1.627 0.0106 1.627 0.0106 -Q0M O03 S01 DOUBLE n 1.430 0.0100 1.430 0.0100 -Q0M C08 C09 DOUBLE y 1.397 0.0100 1.397 0.0100 -Q0M C13 C08 SINGLE n 1.492 0.0102 1.492 0.0102 -Q0M O02 S01 DOUBLE n 1.430 0.0100 1.430 0.0100 -Q0M C09 O04 SINGLE n 1.374 0.0155 1.374 0.0155 -Q0M C04 S01 SINGLE n 1.761 0.0110 1.761 0.0110 -Q0M C13 N02 SINGLE n 1.332 0.0109 1.332 0.0109 -Q0M C13 O05 DOUBLE n 1.230 0.0114 1.230 0.0114 -Q0M C14 N02 SINGLE n 1.452 0.0100 1.452 0.0100 -Q0M C05 O01 SINGLE n 1.374 0.0155 1.374 0.0155 -Q0M C04 C05 DOUBLE y 1.407 0.0102 1.407 0.0102 -Q0M C03 C04 SINGLE y 1.398 0.0166 1.398 0.0166 -Q0M C05 C06 SINGLE y 1.391 0.0100 1.391 0.0100 -Q0M C02 C03 DOUBLE y 1.379 0.0100 1.379 0.0100 -Q0M C06 CL1 SINGLE n 1.733 0.0100 1.733 0.0100 -Q0M C01 C06 DOUBLE y 1.378 0.0113 1.378 0.0113 -Q0M C01 C02 SINGLE y 1.358 0.0200 1.358 0.0200 -Q0M C02 BR1 SINGLE n 1.899 0.0100 1.899 0.0100 -Q0M C15 H1 SINGLE n 1.089 0.0100 0.979 0.0141 -Q0M C15 H2 SINGLE n 1.089 0.0100 0.979 0.0141 -Q0M C01 H3 SINGLE n 1.082 0.0130 0.936 0.0100 -Q0M C03 H4 SINGLE n 1.082 0.0130 0.937 0.0200 -Q0M C07 H5 SINGLE n 1.082 0.0130 0.942 0.0177 -Q0M C11 H6 SINGLE n 1.082 0.0130 0.943 0.0168 -Q0M C14 H7 SINGLE n 1.089 0.0100 0.971 0.0198 -Q0M C14 H8 SINGLE n 1.089 0.0100 0.971 0.0198 -Q0M C14 H9 SINGLE n 1.089 0.0100 0.971 0.0198 -Q0M C16 H10 SINGLE n 1.089 0.0100 0.980 0.0172 -Q0M C16 H11 SINGLE n 1.089 0.0100 0.980 0.0172 -Q0M C18 H12 SINGLE n 1.089 0.0100 0.980 0.0172 -Q0M C18 H13 SINGLE n 1.089 0.0100 0.980 0.0172 -Q0M N01 H14 SINGLE n 1.016 0.0100 0.863 0.0160 -Q0M N02 H15 SINGLE n 1.016 0.0100 0.875 0.0200 -Q0M O01 H16 SINGLE n 0.966 0.0059 0.861 0.0200 -Q0M O04 H17 SINGLE n 0.966 0.0059 0.861 0.0200 +Q0M C15 C16 SINGLE n 1.536 0.0186 1.536 0.0186 +Q0M C17 C16 SINGLE n 1.542 0.0197 1.542 0.0197 +Q0M C15 C18 SINGLE n 1.536 0.0186 1.536 0.0186 +Q0M C17 C18 SINGLE n 1.542 0.0197 1.542 0.0197 +Q0M C17 C19 SINGLE n 1.468 0.0145 1.468 0.0145 +Q0M C17 C12 SINGLE n 1.513 0.0100 1.513 0.0100 +Q0M C19 N03 TRIPLE n 1.136 0.0200 1.136 0.0200 +Q0M C11 C12 SINGLE y 1.389 0.0133 1.389 0.0133 +Q0M C07 C12 DOUBLE y 1.389 0.0133 1.389 0.0133 +Q0M C10 C11 DOUBLE y 1.392 0.0117 1.392 0.0117 +Q0M C07 C08 SINGLE y 1.393 0.0165 1.393 0.0165 +Q0M C10 N01 SINGLE n 1.427 0.0100 1.427 0.0100 +Q0M C10 C09 SINGLE y 1.407 0.0173 1.407 0.0173 +Q0M N01 S01 SINGLE n 1.628 0.0112 1.628 0.0112 +Q0M O03 S01 DOUBLE n 1.430 0.0100 1.430 0.0100 +Q0M C08 C09 DOUBLE y 1.397 0.0100 1.397 0.0100 +Q0M C13 C08 SINGLE n 1.494 0.0110 1.494 0.0110 +Q0M O02 S01 DOUBLE n 1.430 0.0100 1.430 0.0100 +Q0M C09 O04 SINGLE n 1.343 0.0200 1.343 0.0200 +Q0M C04 S01 SINGLE n 1.762 0.0100 1.762 0.0100 +Q0M C13 N02 SINGLE n 1.330 0.0100 1.330 0.0100 +Q0M C13 O05 DOUBLE n 1.230 0.0143 1.230 0.0143 +Q0M C14 N02 SINGLE n 1.452 0.0100 1.452 0.0100 +Q0M C05 O01 SINGLE n 1.364 0.0107 1.364 0.0107 +Q0M C04 C05 DOUBLE y 1.397 0.0100 1.397 0.0100 +Q0M C03 C04 SINGLE y 1.387 0.0100 1.387 0.0100 +Q0M C05 C06 SINGLE y 1.402 0.0100 1.402 0.0100 +Q0M C02 C03 DOUBLE y 1.382 0.0100 1.382 0.0100 +Q0M C06 CL1 SINGLE n 1.734 0.0100 1.734 0.0100 +Q0M C01 C06 DOUBLE y 1.381 0.0100 1.381 0.0100 +Q0M C01 C02 SINGLE y 1.377 0.0200 1.377 0.0200 +Q0M C02 BR1 SINGLE n 1.899 0.0100 1.899 0.0100 +Q0M C15 H1 SINGLE n 1.092 0.0100 0.980 0.0128 +Q0M C15 H2 SINGLE n 1.092 0.0100 0.980 0.0128 +Q0M C01 H3 SINGLE n 1.085 0.0150 0.935 0.0134 +Q0M C03 H4 SINGLE n 1.085 0.0150 0.943 0.0117 +Q0M C07 H5 SINGLE n 1.085 0.0150 0.950 0.0100 +Q0M C11 H6 SINGLE n 1.085 0.0150 0.932 0.0100 +Q0M C14 H7 SINGLE n 1.092 0.0100 0.970 0.0200 +Q0M C14 H8 SINGLE n 1.092 0.0100 0.970 0.0200 +Q0M C14 H9 SINGLE n 1.092 0.0100 0.970 0.0200 +Q0M C16 H10 SINGLE n 1.092 0.0100 0.981 0.0164 +Q0M C16 H11 SINGLE n 1.092 0.0100 0.981 0.0164 +Q0M C18 H12 SINGLE n 1.092 0.0100 0.981 0.0164 +Q0M C18 H13 SINGLE n 1.092 0.0100 0.981 0.0164 +Q0M N01 H14 SINGLE n 1.013 0.0120 0.856 0.0200 +Q0M N02 H15 SINGLE n 1.013 0.0120 0.865 0.0200 +Q0M O01 H16 SINGLE n 0.966 0.0059 0.858 0.0200 +Q0M O04 H17 SINGLE n 0.966 0.0059 0.858 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -134,90 +187,91 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -Q0M C11 C10 N01 120.866 2.41 -Q0M C11 C10 C09 120.608 1.96 -Q0M N01 C10 C09 118.525 1.57 -Q0M C08 C13 N02 117.359 1.50 -Q0M C08 C13 O05 120.654 1.50 -Q0M N02 C13 O05 121.987 1.50 -Q0M C16 C15 C18 89.467 1.50 -Q0M C16 C15 H1 114.223 1.78 -Q0M C16 C15 H2 114.223 1.78 -Q0M C18 C15 H1 114.223 1.78 -Q0M C18 C15 H2 114.223 1.78 -Q0M H1 C15 H2 110.794 1.50 -Q0M C16 C17 C18 89.015 2.00 -Q0M C16 C17 C19 114.276 3.00 -Q0M C16 C17 C12 117.816 3.00 -Q0M C18 C17 C19 114.276 3.00 -Q0M C18 C17 C12 117.816 3.00 -Q0M C19 C17 C12 109.471 3.00 -Q0M C06 C01 C02 119.583 1.50 -Q0M C06 C01 H3 120.213 1.50 -Q0M C02 C01 H3 120.204 1.50 -Q0M C03 C02 C01 120.501 1.50 -Q0M C03 C02 BR1 119.767 1.50 -Q0M C01 C02 BR1 119.732 1.50 -Q0M C04 C03 C02 119.955 1.50 -Q0M C04 C03 H4 119.967 1.50 -Q0M C02 C03 H4 120.079 1.50 -Q0M S01 C04 C05 120.934 1.50 -Q0M S01 C04 C03 119.825 1.50 -Q0M C05 C04 C03 119.240 1.50 -Q0M O01 C05 C04 120.032 3.00 -Q0M O01 C05 C06 120.032 3.00 -Q0M C04 C05 C06 119.937 1.50 -Q0M C05 C06 CL1 119.416 1.50 -Q0M C05 C06 C01 120.784 1.50 -Q0M CL1 C06 C01 119.800 1.50 -Q0M C12 C07 C08 120.872 1.50 -Q0M C12 C07 H5 119.557 1.50 -Q0M C08 C07 H5 119.572 1.50 -Q0M C07 C08 C09 119.517 1.50 -Q0M C07 C08 C13 118.343 2.89 -Q0M C09 C08 C13 122.140 3.00 -Q0M C10 C09 C08 119.570 1.64 -Q0M C10 C09 O04 120.215 3.00 -Q0M C08 C09 O04 120.215 3.00 -Q0M C12 C11 C10 120.872 1.50 -Q0M C12 C11 H6 119.340 1.50 -Q0M C10 C11 H6 119.789 1.50 -Q0M C17 C12 C11 120.719 1.85 -Q0M C17 C12 C07 120.719 1.85 -Q0M C11 C12 C07 118.562 1.50 -Q0M N02 C14 H7 109.479 1.78 -Q0M N02 C14 H8 109.479 1.78 -Q0M N02 C14 H9 109.479 1.78 -Q0M H7 C14 H8 109.279 1.79 -Q0M H7 C14 H9 109.279 1.79 -Q0M H8 C14 H9 109.279 1.79 -Q0M C15 C16 C17 89.015 2.00 -Q0M C15 C16 H10 114.223 1.78 -Q0M C15 C16 H11 114.223 1.78 -Q0M C17 C16 H10 114.329 2.60 -Q0M C17 C16 H11 114.329 2.60 -Q0M H10 C16 H11 110.546 1.50 -Q0M C15 C18 C17 89.015 2.00 -Q0M C15 C18 H12 114.223 1.78 -Q0M C15 C18 H13 114.223 1.78 -Q0M C17 C18 H12 114.329 2.60 -Q0M C17 C18 H13 114.329 2.60 -Q0M H12 C18 H13 110.546 1.50 -Q0M C17 C19 N03 177.399 1.50 -Q0M C10 N01 S01 123.984 2.65 -Q0M C10 N01 H14 118.497 1.50 -Q0M S01 N01 H14 117.519 1.95 -Q0M C13 N02 C14 121.866 1.50 -Q0M C13 N02 H15 119.047 1.50 -Q0M C14 N02 H15 119.087 1.50 -Q0M C05 O01 H16 120.000 3.00 -Q0M C09 O04 H17 120.000 3.00 -Q0M N01 S01 O03 106.760 2.22 -Q0M N01 S01 O02 106.760 2.22 -Q0M N01 S01 C04 106.766 1.50 -Q0M O03 S01 O02 119.445 1.50 -Q0M O03 S01 C04 108.022 1.50 -Q0M O02 S01 C04 108.022 1.50 +Q0M C11 C10 N01 120.577 3.00 +Q0M C11 C10 C09 120.504 2.52 +Q0M N01 C10 C09 118.919 3.00 +Q0M C08 C13 N02 117.182 1.91 +Q0M C08 C13 O05 120.599 1.50 +Q0M N02 C13 O05 122.219 1.50 +Q0M C16 C15 C18 89.190 1.55 +Q0M C16 C15 H1 114.094 1.96 +Q0M C16 C15 H2 114.094 1.96 +Q0M C18 C15 H1 114.094 1.96 +Q0M C18 C15 H2 114.094 1.96 +Q0M H1 C15 H2 110.766 1.50 +Q0M C16 C17 C18 88.538 1.50 +Q0M C16 C17 C19 115.325 3.00 +Q0M C16 C17 C12 117.324 3.00 +Q0M C18 C17 C19 115.325 3.00 +Q0M C18 C17 C12 117.324 3.00 +Q0M C19 C17 C12 113.813 1.50 +Q0M C06 C01 C02 118.470 1.50 +Q0M C06 C01 H3 120.565 1.50 +Q0M C02 C01 H3 120.965 1.50 +Q0M C03 C02 C01 120.787 1.50 +Q0M C03 C02 BR1 119.775 1.50 +Q0M C01 C02 BR1 119.438 1.50 +Q0M C04 C03 C02 120.201 1.50 +Q0M C04 C03 H4 119.851 1.50 +Q0M C02 C03 H4 119.948 1.50 +Q0M S01 C04 C05 120.584 1.87 +Q0M S01 C04 C03 119.804 1.50 +Q0M C05 C04 C03 119.612 1.50 +Q0M O01 C05 C04 120.289 3.00 +Q0M O01 C05 C06 119.583 3.00 +Q0M C04 C05 C06 120.128 1.74 +Q0M C05 C06 CL1 119.362 1.50 +Q0M C05 C06 C01 120.803 1.50 +Q0M CL1 C06 C01 119.835 1.50 +Q0M C12 C07 C08 121.118 1.94 +Q0M C12 C07 H5 119.430 1.50 +Q0M C08 C07 H5 119.452 1.50 +Q0M C07 C08 C09 119.726 1.50 +Q0M C07 C08 C13 118.302 3.00 +Q0M C09 C08 C13 121.972 3.00 +Q0M C10 C09 C08 118.840 3.00 +Q0M C10 C09 O04 120.589 3.00 +Q0M C08 C09 O04 120.571 3.00 +Q0M C12 C11 C10 121.118 1.94 +Q0M C12 C11 H6 119.217 1.50 +Q0M C10 C11 H6 119.665 1.50 +Q0M C17 C12 C11 120.653 2.86 +Q0M C17 C12 C07 120.653 2.86 +Q0M C11 C12 C07 118.694 1.50 +Q0M N02 C14 H7 109.478 2.10 +Q0M N02 C14 H8 109.478 2.10 +Q0M N02 C14 H9 109.478 2.10 +Q0M H7 C14 H8 109.325 3.00 +Q0M H7 C14 H9 109.325 3.00 +Q0M H8 C14 H9 109.325 3.00 +Q0M C15 C16 C17 88.428 1.50 +Q0M C15 C16 H10 113.765 1.50 +Q0M C15 C16 H11 113.765 1.50 +Q0M C17 C16 H10 114.177 3.00 +Q0M C17 C16 H11 114.177 3.00 +Q0M H10 C16 H11 111.022 1.50 +Q0M C15 C18 C17 88.428 1.50 +Q0M C15 C18 H12 113.765 1.50 +Q0M C15 C18 H13 113.765 1.50 +Q0M C17 C18 H12 114.177 3.00 +Q0M C17 C18 H13 114.177 3.00 +Q0M H12 C18 H13 111.022 1.50 +Q0M C17 C19 N03 180.000 3.00 +Q0M C10 N01 S01 125.013 3.00 +Q0M C10 N01 H14 118.921 3.00 +Q0M S01 N01 H14 116.065 3.00 +Q0M C13 N02 C14 121.609 3.00 +Q0M C13 N02 H15 119.179 2.61 +Q0M C14 N02 H15 119.212 1.89 +Q0M C05 O01 H16 109.451 3.00 +Q0M C09 O04 H17 108.031 3.00 +Q0M N01 S01 O03 106.816 3.00 +Q0M N01 S01 O02 106.816 3.00 +Q0M N01 S01 C04 106.063 2.85 +Q0M O03 S01 O02 119.362 1.50 +Q0M O03 S01 C04 108.321 2.12 +Q0M O02 S01 C04 108.321 2.12 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -228,31 +282,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -Q0M const_44 O04 C09 C10 N01 0.000 10.0 2 -Q0M const_23 N01 C10 C11 C12 180.000 10.0 2 -Q0M sp2_sp2_1 C11 C10 N01 S01 180.000 5.0 2 -Q0M const_34 C12 C07 C08 C13 180.000 10.0 2 -Q0M const_30 C08 C07 C12 C17 180.000 10.0 2 -Q0M const_40 C13 C08 C09 O04 0.000 10.0 2 -Q0M sp2_sp2_9 C10 C09 O04 H17 180.000 5.0 2 -Q0M const_26 C10 C11 C12 C17 180.000 10.0 2 -Q0M sp2_sp3_19 C13 N02 C14 H7 0.000 10.0 6 -Q0M sp2_sp3_8 C10 N01 S01 O03 120.000 10.0 6 -Q0M sp2_sp2_5 C07 C08 C13 N02 180.000 5.0 2 -Q0M sp2_sp2_13 O05 C13 N02 C14 0.000 5.0 2 -Q0M sp3_sp3_1 C18 C15 C16 C17 60.000 10.0 3 -Q0M sp3_sp3_28 C16 C15 C18 C17 180.000 10.0 3 -Q0M sp2_sp3_1 C11 C12 C17 C19 150.000 10.0 6 -Q0M sp3_sp3_12 C15 C16 C17 C19 180.000 10.0 3 -Q0M sp3_sp3_22 C19 C17 C18 C15 -60.000 10.0 3 -Q0M const_46 C06 C01 C02 BR1 180.000 10.0 2 -Q0M const_sp2_sp2_2 C02 C01 C06 CL1 180.000 5.0 2 -Q0M const_19 BR1 C02 C03 C04 180.000 10.0 2 -Q0M const_14 C02 C03 C04 S01 180.000 10.0 2 -Q0M sp2_sp3_15 C05 C04 S01 N01 30.000 10.0 6 -Q0M const_12 S01 C04 C05 O01 0.000 10.0 2 -Q0M sp2_sp2_15 C04 C05 O01 H16 180.000 5.0 2 -Q0M const_sp2_sp2_8 O01 C05 C06 CL1 0.000 5.0 2 +Q0M const_0 O04 C09 C10 N01 0.000 0.0 1 +Q0M const_1 N01 C10 C11 C12 180.000 0.0 1 +Q0M sp2_sp2_1 C11 C10 N01 S01 180.000 5.0 2 +Q0M const_2 C12 C07 C08 C13 180.000 0.0 1 +Q0M const_3 C08 C07 C12 C17 180.000 0.0 1 +Q0M const_4 C13 C08 C09 O04 0.000 0.0 1 +Q0M sp2_sp2_2 C10 C09 O04 H17 180.000 5.0 2 +Q0M const_5 C10 C11 C12 C17 180.000 0.0 1 +Q0M sp2_sp3_1 C13 N02 C14 H7 0.000 20.0 6 +Q0M sp2_sp3_2 C10 N01 S01 O03 120.000 20.0 6 +Q0M sp2_sp2_3 C07 C08 C13 N02 180.000 5.0 2 +Q0M sp2_sp2_4 O05 C13 N02 C14 0.000 5.0 2 +Q0M sp3_sp3_1 C18 C15 C16 C17 60.000 10.0 3 +Q0M sp3_sp3_2 C16 C15 C18 C17 180.000 10.0 3 +Q0M sp2_sp3_3 C11 C12 C17 C19 150.000 20.0 6 +Q0M sp3_sp3_3 C15 C16 C17 C19 180.000 10.0 3 +Q0M sp3_sp3_4 C19 C17 C18 C15 -60.000 10.0 3 +Q0M const_6 C06 C01 C02 BR1 180.000 0.0 1 +Q0M const_7 C02 C01 C06 CL1 180.000 0.0 1 +Q0M const_8 BR1 C02 C03 C04 180.000 0.0 1 +Q0M const_9 C02 C03 C04 S01 180.000 0.0 1 +Q0M sp2_sp3_4 C05 C04 S01 N01 30.000 20.0 6 +Q0M const_10 S01 C04 C05 O01 0.000 0.0 1 +Q0M sp2_sp2_5 C04 C05 O01 H16 180.000 5.0 2 +Q0M const_11 O01 C05 C06 CL1 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -261,68 +316,93 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -Q0M chir_1 C17 C19 C12 C16 both -Q0M chir_2 S01 O03 O02 N01 both +Q0M chir_1 C17 C19 C12 C16 both +Q0M chir_2 S01 O03 O02 N01 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -Q0M plan-1 C07 0.020 -Q0M plan-1 C08 0.020 -Q0M plan-1 C09 0.020 -Q0M plan-1 C10 0.020 -Q0M plan-1 C11 0.020 -Q0M plan-1 C12 0.020 -Q0M plan-1 C13 0.020 -Q0M plan-1 C17 0.020 -Q0M plan-1 H5 0.020 -Q0M plan-1 H6 0.020 -Q0M plan-1 N01 0.020 -Q0M plan-1 O04 0.020 -Q0M plan-2 BR1 0.020 -Q0M plan-2 C01 0.020 -Q0M plan-2 C02 0.020 -Q0M plan-2 C03 0.020 -Q0M plan-2 C04 0.020 -Q0M plan-2 C05 0.020 -Q0M plan-2 C06 0.020 -Q0M plan-2 CL1 0.020 -Q0M plan-2 H3 0.020 -Q0M plan-2 H4 0.020 -Q0M plan-2 O01 0.020 -Q0M plan-2 S01 0.020 -Q0M plan-3 C08 0.020 -Q0M plan-3 C13 0.020 -Q0M plan-3 N02 0.020 -Q0M plan-3 O05 0.020 -Q0M plan-4 C10 0.020 -Q0M plan-4 H14 0.020 -Q0M plan-4 N01 0.020 -Q0M plan-4 S01 0.020 -Q0M plan-5 C13 0.020 -Q0M plan-5 C14 0.020 -Q0M plan-5 H15 0.020 -Q0M plan-5 N02 0.020 +Q0M plan-1 C07 0.020 +Q0M plan-1 C08 0.020 +Q0M plan-1 C09 0.020 +Q0M plan-1 C10 0.020 +Q0M plan-1 C11 0.020 +Q0M plan-1 C12 0.020 +Q0M plan-1 C13 0.020 +Q0M plan-1 C17 0.020 +Q0M plan-1 H5 0.020 +Q0M plan-1 H6 0.020 +Q0M plan-1 N01 0.020 +Q0M plan-1 O04 0.020 +Q0M plan-2 BR1 0.020 +Q0M plan-2 C01 0.020 +Q0M plan-2 C02 0.020 +Q0M plan-2 C03 0.020 +Q0M plan-2 C04 0.020 +Q0M plan-2 C05 0.020 +Q0M plan-2 C06 0.020 +Q0M plan-2 CL1 0.020 +Q0M plan-2 H3 0.020 +Q0M plan-2 H4 0.020 +Q0M plan-2 O01 0.020 +Q0M plan-2 S01 0.020 +Q0M plan-3 C08 0.020 +Q0M plan-3 C13 0.020 +Q0M plan-3 N02 0.020 +Q0M plan-3 O05 0.020 +Q0M plan-4 C10 0.020 +Q0M plan-4 H14 0.020 +Q0M plan-4 N01 0.020 +Q0M plan-4 S01 0.020 +Q0M plan-5 C13 0.020 +Q0M plan-5 C14 0.020 +Q0M plan-5 H15 0.020 +Q0M plan-5 N02 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +Q0M ring-1 C10 YES +Q0M ring-1 C07 YES +Q0M ring-1 C08 YES +Q0M ring-1 C09 YES +Q0M ring-1 C11 YES +Q0M ring-1 C12 YES +Q0M ring-2 C15 NO +Q0M ring-2 C17 NO +Q0M ring-2 C16 NO +Q0M ring-2 C18 NO +Q0M ring-3 C01 YES +Q0M ring-3 C02 YES +Q0M ring-3 C03 YES +Q0M ring-3 C04 YES +Q0M ring-3 C05 YES +Q0M ring-3 C06 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -Q0M SMILES ACDLabs 12.01 c3(NS(c1cc(cc(c1O)Cl)Br)(=O)=O)c(c(C(NC)=O)cc(C2(CCC2)C#N)c3)O -Q0M InChI InChI 1.03 InChI=1S/C19H17BrClN3O5S/c1-23-18(27)12-5-10(19(9-22)3-2-4-19)6-14(16(12)25)24-30(28,29)15-8-11(20)7-13(21)17(15)26/h5-8,24-26H,2-4H2,1H3,(H,23,27) -Q0M InChIKey InChI 1.03 COYGYHFILXAMSQ-UHFFFAOYSA-N -Q0M SMILES_CANONICAL CACTVS 3.385 CNC(=O)c1cc(cc(N[S](=O)(=O)c2cc(Br)cc(Cl)c2O)c1O)C3(CCC3)C#N -Q0M SMILES CACTVS 3.385 CNC(=O)c1cc(cc(N[S](=O)(=O)c2cc(Br)cc(Cl)c2O)c1O)C3(CCC3)C#N -Q0M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CNC(=O)c1cc(cc(c1O)NS(=O)(=O)c2cc(cc(c2O)Cl)Br)C3(CCC3)C#N -Q0M SMILES "OpenEye OEToolkits" 2.0.7 CNC(=O)c1cc(cc(c1O)NS(=O)(=O)c2cc(cc(c2O)Cl)Br)C3(CCC3)C#N +Q0M SMILES ACDLabs 12.01 "c3(NS(c1cc(cc(c1O)Cl)Br)(=O)=O)c(c(C(NC)=O)cc(C2(CCC2)C#N)c3)O" +Q0M InChI InChI 1.03 "InChI=1S/C19H17BrClN3O5S/c1-23-18(27)12-5-10(19(9-22)3-2-4-19)6-14(16(12)25)24-30(28,29)15-8-11(20)7-13(21)17(15)26/h5-8,24-26H,2-4H2,1H3,(H,23,27)" +Q0M InChIKey InChI 1.03 COYGYHFILXAMSQ-UHFFFAOYSA-N +Q0M SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1cc(cc(N[S](=O)(=O)c2cc(Br)cc(Cl)c2O)c1O)C3(CCC3)C#N" +Q0M SMILES CACTVS 3.385 "CNC(=O)c1cc(cc(N[S](=O)(=O)c2cc(Br)cc(Cl)c2O)c1O)C3(CCC3)C#N" +Q0M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1cc(cc(c1O)NS(=O)(=O)c2cc(cc(c2O)Cl)Br)C3(CCC3)C#N" +Q0M SMILES "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1cc(cc(c1O)NS(=O)(=O)c2cc(cc(c2O)Cl)Br)C3(CCC3)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -Q0M acedrg 243 "dictionary generator" -Q0M acedrg_database 11 "data source" -Q0M rdkit 2017.03.2 "Chemoinformatics tool" -Q0M refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +Q0M acedrg 326 "dictionary generator" +Q0M acedrg_database 12 "data source" +Q0M rdkit 2023.03.3 "Chemoinformatics tool" +Q0M servalcat 0.4.120 'optimization tool' diff --git a/q/Q0N.cif b/q/Q0N.cif index 1088e414c..e6af54702 100644 --- a/q/Q0N.cif +++ b/q/Q0N.cif @@ -7,109 +7,154 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -Q0N Q0N 4-azanyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile NON-POLYMER 39 22 . +Q0N Q0N "4-azanyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile" NON-POLYMER 39 22 . data_comp_Q0N loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -Q0N C10 C CR5 0 19.992 15.695 35.033 -Q0N N12 N NR5 0 20.099 15.411 37.196 -Q0N C15 C CH2 0 20.112 14.872 38.551 -Q0N C21 C CH2 0 23.535 12.260 37.300 -Q0N C22 C CH2 0 22.503 12.818 38.250 -Q0N N01 N NH2 0 21.088 13.709 30.630 -Q0N C02 C CR6 0 20.378 14.518 31.435 -Q0N N03 N NRD6 0 19.398 15.242 30.870 -Q0N C04 C CR16 0 18.691 16.047 31.667 -Q0N N05 N NRD6 0 18.867 16.199 32.983 -Q0N C06 C CR6 0 19.841 15.489 33.592 -Q0N C07 C CR6 0 20.636 14.616 32.826 -Q0N C08 C CSP 0 21.690 13.834 33.413 -Q0N N09 N NSP 0 22.489 13.146 33.872 -Q0N C11 C CR15 0 19.892 14.761 36.044 -Q0N N13 N NRD5 0 20.331 16.728 36.987 -Q0N C14 C CR15 0 20.265 16.914 35.678 -Q0N C16 C CH2 0 21.511 14.861 39.138 -Q0N N17 N NT 0 22.525 14.287 38.241 -Q0N C18 C CH2 0 23.881 14.751 38.563 -Q0N C19 C CH2 0 24.895 14.140 37.628 -Q0N O20 O O2 0 24.296 13.280 36.665 -Q0N H1 H H 0 19.758 13.960 38.533 -Q0N H2 H H 0 19.524 15.414 39.114 -Q0N H3 H H 0 24.139 11.671 37.794 -Q0N H4 H H 0 23.084 11.726 36.616 -Q0N H5 H H 0 21.611 12.502 37.986 -Q0N H6 H H 0 22.687 12.493 39.159 -Q0N H7 H H 0 20.988 12.839 30.687 -Q0N H8 H H 0 21.650 14.052 30.051 -Q0N H9 H H 0 18.002 16.554 31.263 -Q0N H10 H H 0 19.716 13.842 35.936 -Q0N H11 H H 0 20.388 17.752 35.264 -Q0N H12 H H 0 21.484 14.363 39.966 -Q0N H13 H H 0 21.743 15.774 39.354 -Q0N H15 H H 0 24.099 14.506 39.490 -Q0N H16 H H 0 23.919 15.731 38.489 -Q0N H17 H H 0 25.547 13.630 38.150 -Q0N H18 H H 0 25.374 14.855 37.163 +Q0N C10 C1 C CR5 0 19.970 15.691 35.095 +Q0N N12 N1 N NH0 0 19.955 15.356 37.277 +Q0N C15 C2 C CH2 0 20.041 14.776 38.617 +Q0N C21 C3 C CH2 0 23.643 12.222 37.433 +Q0N C22 C4 C CH2 0 22.690 12.768 38.473 +Q0N N01 N2 N NH2 0 21.037 13.569 30.693 +Q0N C02 C5 C CR6 0 20.512 14.520 31.484 +Q0N N03 N3 N N20 0 19.885 15.543 30.870 +Q0N C04 C6 C CR16 0 19.364 16.487 31.645 +Q0N N05 N4 N N20 0 19.394 16.529 32.979 +Q0N C06 C7 C CR6 0 20.023 15.536 33.640 +Q0N C07 C8 C CR6 0 20.586 14.474 32.900 +Q0N C08 C9 C CSP 0 21.272 13.382 33.528 +Q0N N09 N5 N NSP 0 21.819 12.512 34.028 +Q0N C11 C10 C CR15 0 20.122 14.739 36.100 +Q0N N13 N6 N N20 0 19.668 16.667 37.105 +Q0N C14 C11 C CR15 0 19.655 16.870 35.795 +Q0N C16 C12 C CH2 0 21.462 14.821 39.181 +Q0N N17 N7 N N30 0 22.463 14.231 38.280 +Q0N C18 C13 C CH2 0 23.764 14.958 38.267 +Q0N C19 C14 C CH2 0 24.721 14.352 37.264 +Q0N O20 O1 O O2 0 24.153 13.239 36.562 +Q0N H1 H1 H H 0 19.736 13.847 38.580 +Q0N H2 H2 H H 0 19.440 15.267 39.214 +Q0N H3 H3 H H 0 24.392 11.773 37.885 +Q0N H4 H4 H H 0 23.173 11.551 36.893 +Q0N H5 H5 H H 0 23.057 12.603 39.370 +Q0N H6 H6 H H 0 21.835 12.289 38.406 +Q0N H7 H7 H H 0 20.958 13.641 29.822 +Q0N H8 H8 H H 0 21.458 12.874 31.012 +Q0N H9 H9 H H 0 18.928 17.198 31.203 +Q0N H10 H10 H H 0 20.330 13.838 35.988 +Q0N H11 H11 H H 0 19.492 17.704 35.391 +Q0N H12 H12 H H 0 21.464 14.358 40.037 +Q0N H13 H13 H H 0 21.669 15.757 39.349 +Q0N H15 H15 H H 0 24.171 14.932 39.161 +Q0N H16 H16 H H 0 23.613 15.901 38.032 +Q0N H17 H17 H H 0 24.975 15.039 36.612 +Q0N H18 H18 H H 0 25.537 14.062 37.730 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +Q0N C10 C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)2{1|C<2>,1|C<4>,2|C<3>} +Q0N N12 N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH){1|C<3>,1|H<1>} +Q0N C15 C(N[5a]C[5a]N[5a])(CN[6]HH)(H)2 +Q0N C21 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +Q0N C22 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +Q0N N01 N(C[6a]C[6a]N[6a])(H)2 +Q0N C02 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>} +Q0N N03 N[6a](C[6a]C[6a]N)(C[6a]N[6a]H){1|C<2>,1|C<3>} +Q0N C04 C[6a](N[6a]C[6a])2(H){1|N<3>,2|C<3>} +Q0N N05 N[6a](C[6a]C[5a]C[6a])(C[6a]N[6a]H){1|C<2>,3|C<3>} +Q0N C06 C[6a](C[5a]C[5a]2)(C[6a]C[6a]C)(N[6a]C[6a]){2|N<2>,2|N<3>,3|H<1>} +Q0N C07 C[6a](C[6a]C[5a]N[6a])(C[6a]N[6a]N)(CN){3|C<3>} +Q0N C08 C(C[6a]C[6a]2)(N) +Q0N N09 N(CC[6a]) +Q0N C11 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|N<2>} +Q0N N13 N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>} +Q0N C14 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +Q0N C16 C(N[6]C[6]2)(CN[5a]HH)(H)2 +Q0N N17 N[6](C[6]C[6]HH)2(CCHH){1|O<2>,4|H<1>} +Q0N C18 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +Q0N C19 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +Q0N O20 O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +Q0N H1 H(CN[5a]CH) +Q0N H2 H(CN[5a]CH) +Q0N H3 H(C[6]C[6]O[6]H) +Q0N H4 H(C[6]C[6]O[6]H) +Q0N H5 H(C[6]C[6]N[6]H) +Q0N H6 H(C[6]C[6]N[6]H) +Q0N H7 H(NC[6a]H) +Q0N H8 H(NC[6a]H) +Q0N H9 H(C[6a]N[6a]2) +Q0N H10 H(C[5a]C[5a]N[5a]) +Q0N H11 H(C[5a]C[5a]N[5a]) +Q0N H12 H(CN[6]CH) +Q0N H13 H(CN[6]CH) +Q0N H15 H(C[6]C[6]N[6]H) +Q0N H16 H(C[6]C[6]N[6]H) +Q0N H17 H(C[6]C[6]O[6]H) +Q0N H18 H(C[6]C[6]O[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -Q0N N01 C02 SINGLE n 1.343 0.0100 1.343 0.0100 -Q0N C02 N03 DOUBLE y 1.339 0.0100 1.339 0.0100 -Q0N N03 C04 SINGLE y 1.329 0.0101 1.329 0.0101 -Q0N C02 C07 SINGLE y 1.415 0.0100 1.415 0.0100 -Q0N C04 N05 DOUBLE y 1.331 0.0102 1.331 0.0102 -Q0N C07 C08 SINGLE n 1.436 0.0100 1.436 0.0100 -Q0N C06 C07 DOUBLE y 1.403 0.0100 1.403 0.0100 -Q0N N05 C06 SINGLE y 1.345 0.0127 1.345 0.0127 -Q0N C08 N09 TRIPLE n 1.149 0.0200 1.149 0.0200 -Q0N C10 C06 SINGLE n 1.462 0.0106 1.462 0.0106 -Q0N C10 C14 SINGLE y 1.407 0.0109 1.407 0.0109 -Q0N C10 C11 DOUBLE y 1.391 0.0200 1.391 0.0200 -Q0N N13 C14 DOUBLE y 1.322 0.0100 1.322 0.0100 -Q0N N12 C11 SINGLE y 1.340 0.0100 1.340 0.0100 -Q0N N12 N13 SINGLE y 1.351 0.0100 1.351 0.0100 -Q0N N12 C15 SINGLE n 1.458 0.0100 1.458 0.0100 -Q0N C21 O20 SINGLE n 1.420 0.0100 1.420 0.0100 -Q0N C21 C22 SINGLE n 1.506 0.0100 1.506 0.0100 -Q0N C19 O20 SINGLE n 1.420 0.0100 1.420 0.0100 -Q0N C22 N17 SINGLE n 1.464 0.0116 1.464 0.0116 -Q0N C15 C16 SINGLE n 1.516 0.0100 1.516 0.0100 -Q0N N17 C18 SINGLE n 1.464 0.0116 1.464 0.0116 -Q0N C16 N17 SINGLE n 1.467 0.0106 1.467 0.0106 -Q0N C18 C19 SINGLE n 1.506 0.0100 1.506 0.0100 -Q0N C15 H1 SINGLE n 1.089 0.0100 0.978 0.0180 -Q0N C15 H2 SINGLE n 1.089 0.0100 0.978 0.0180 -Q0N C21 H3 SINGLE n 1.089 0.0100 0.978 0.0127 -Q0N C21 H4 SINGLE n 1.089 0.0100 0.978 0.0127 -Q0N C22 H5 SINGLE n 1.089 0.0100 0.983 0.0103 -Q0N C22 H6 SINGLE n 1.089 0.0100 0.983 0.0103 -Q0N N01 H7 SINGLE n 1.016 0.0100 0.877 0.0200 -Q0N N01 H8 SINGLE n 1.016 0.0100 0.877 0.0200 -Q0N C04 H9 SINGLE n 1.082 0.0130 0.946 0.0165 -Q0N C11 H10 SINGLE n 1.082 0.0130 0.942 0.0200 -Q0N C14 H11 SINGLE n 1.082 0.0130 0.943 0.0100 -Q0N C16 H12 SINGLE n 1.089 0.0100 0.966 0.0100 -Q0N C16 H13 SINGLE n 1.089 0.0100 0.966 0.0100 -Q0N C18 H15 SINGLE n 1.089 0.0100 0.983 0.0103 -Q0N C18 H16 SINGLE n 1.089 0.0100 0.983 0.0103 -Q0N C19 H17 SINGLE n 1.089 0.0100 0.978 0.0127 -Q0N C19 H18 SINGLE n 1.089 0.0100 0.978 0.0127 +Q0N N01 C02 SINGLE n 1.340 0.0100 1.340 0.0100 +Q0N C02 N03 DOUBLE y 1.349 0.0100 1.349 0.0100 +Q0N N03 C04 SINGLE y 1.328 0.0100 1.328 0.0100 +Q0N C02 C07 SINGLE y 1.416 0.0100 1.416 0.0100 +Q0N C04 N05 DOUBLE y 1.334 0.0100 1.334 0.0100 +Q0N C07 C08 SINGLE n 1.433 0.0100 1.433 0.0100 +Q0N C06 C07 DOUBLE y 1.407 0.0100 1.407 0.0100 +Q0N N05 C06 SINGLE y 1.344 0.0136 1.344 0.0136 +Q0N C08 N09 TRIPLE n 1.143 0.0104 1.143 0.0104 +Q0N C10 C06 SINGLE n 1.456 0.0100 1.456 0.0100 +Q0N C10 C14 SINGLE y 1.393 0.0199 1.393 0.0199 +Q0N C10 C11 DOUBLE y 1.390 0.0200 1.390 0.0200 +Q0N N13 C14 DOUBLE y 1.324 0.0100 1.324 0.0100 +Q0N N12 C11 SINGLE y 1.341 0.0100 1.341 0.0100 +Q0N N12 N13 SINGLE y 1.353 0.0100 1.353 0.0100 +Q0N N12 C15 SINGLE n 1.462 0.0100 1.462 0.0100 +Q0N C21 O20 SINGLE n 1.420 0.0130 1.420 0.0130 +Q0N C21 C22 SINGLE n 1.506 0.0113 1.506 0.0113 +Q0N C19 O20 SINGLE n 1.420 0.0130 1.420 0.0130 +Q0N C22 N17 SINGLE n 1.465 0.0136 1.465 0.0136 +Q0N C15 C16 SINGLE n 1.521 0.0172 1.521 0.0172 +Q0N N17 C18 SINGLE n 1.465 0.0136 1.465 0.0136 +Q0N C16 N17 SINGLE n 1.457 0.0100 1.457 0.0100 +Q0N C18 C19 SINGLE n 1.506 0.0113 1.506 0.0113 +Q0N C15 H1 SINGLE n 1.092 0.0100 0.979 0.0105 +Q0N C15 H2 SINGLE n 1.092 0.0100 0.979 0.0105 +Q0N C21 H3 SINGLE n 1.092 0.0100 0.981 0.0188 +Q0N C21 H4 SINGLE n 1.092 0.0100 0.981 0.0188 +Q0N C22 H5 SINGLE n 1.092 0.0100 0.982 0.0103 +Q0N C22 H6 SINGLE n 1.092 0.0100 0.982 0.0103 +Q0N N01 H7 SINGLE n 1.013 0.0120 0.875 0.0200 +Q0N N01 H8 SINGLE n 1.013 0.0120 0.875 0.0200 +Q0N C04 H9 SINGLE n 1.085 0.0150 0.944 0.0147 +Q0N C11 H10 SINGLE n 1.085 0.0150 0.932 0.0100 +Q0N C14 H11 SINGLE n 1.085 0.0150 0.941 0.0121 +Q0N C16 H12 SINGLE n 1.092 0.0100 0.972 0.0123 +Q0N C16 H13 SINGLE n 1.092 0.0100 0.972 0.0123 +Q0N C18 H15 SINGLE n 1.092 0.0100 0.982 0.0103 +Q0N C18 H16 SINGLE n 1.092 0.0100 0.982 0.0103 +Q0N C19 H17 SINGLE n 1.092 0.0100 0.981 0.0188 +Q0N C19 H18 SINGLE n 1.092 0.0100 0.981 0.0188 loop_ _chem_comp_angle.comp_id @@ -118,77 +163,77 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -Q0N C06 C10 C14 126.391 1.50 -Q0N C06 C10 C11 127.117 2.96 -Q0N C14 C10 C11 106.492 1.50 -Q0N C11 N12 N13 111.029 1.50 -Q0N C11 N12 C15 128.689 1.50 -Q0N N13 N12 C15 120.290 1.50 -Q0N N12 C15 C16 111.644 1.50 -Q0N N12 C15 H1 108.839 1.50 -Q0N N12 C15 H2 108.839 1.50 -Q0N C16 C15 H1 109.478 2.23 -Q0N C16 C15 H2 109.478 2.23 -Q0N H1 C15 H2 107.991 1.50 -Q0N O20 C21 C22 111.652 1.50 -Q0N O20 C21 H3 109.195 1.50 -Q0N O20 C21 H4 109.195 1.50 -Q0N C22 C21 H3 109.301 1.50 -Q0N C22 C21 H4 109.301 1.50 -Q0N H3 C21 H4 108.175 1.50 -Q0N C21 C22 N17 110.272 1.50 -Q0N C21 C22 H5 109.668 1.50 -Q0N C21 C22 H6 109.668 1.50 -Q0N N17 C22 H5 109.589 1.50 -Q0N N17 C22 H6 109.589 1.50 -Q0N H5 C22 H6 108.316 1.50 -Q0N C02 N01 H7 119.860 1.50 -Q0N C02 N01 H8 119.860 1.50 -Q0N H7 N01 H8 120.280 1.85 -Q0N N01 C02 N03 117.497 1.55 -Q0N N01 C02 C07 121.732 1.50 -Q0N N03 C02 C07 120.771 1.50 -Q0N C02 N03 C04 116.429 1.50 -Q0N N03 C04 N05 125.270 1.50 -Q0N N03 C04 H9 117.327 1.50 -Q0N N05 C04 H9 117.402 1.50 -Q0N C04 N05 C06 117.992 1.51 -Q0N C07 C06 N05 119.850 1.50 -Q0N C07 C06 C10 123.588 1.50 -Q0N N05 C06 C10 116.562 1.50 -Q0N C02 C07 C08 119.089 2.02 -Q0N C02 C07 C06 119.688 1.50 -Q0N C08 C07 C06 121.223 1.50 -Q0N C07 C08 N09 177.968 1.50 -Q0N C10 C11 N12 107.587 1.50 -Q0N C10 C11 H10 125.992 1.50 -Q0N N12 C11 H10 126.421 2.21 -Q0N C14 N13 N12 105.048 1.50 -Q0N C10 C14 N13 109.837 1.50 -Q0N C10 C14 H11 126.567 3.00 -Q0N N13 C14 H11 123.596 2.33 -Q0N C15 C16 N17 113.409 2.39 -Q0N C15 C16 H12 108.071 1.67 -Q0N C15 C16 H13 108.071 1.67 -Q0N N17 C16 H12 109.662 1.50 -Q0N N17 C16 H13 109.662 1.50 -Q0N H12 C16 H13 107.868 1.50 -Q0N C22 N17 C18 108.582 1.50 -Q0N C22 N17 C16 111.219 1.66 -Q0N C18 N17 C16 111.219 1.66 -Q0N N17 C18 C19 110.272 1.50 -Q0N N17 C18 H15 109.589 1.50 -Q0N N17 C18 H16 109.589 1.50 -Q0N C19 C18 H15 109.668 1.50 -Q0N C19 C18 H16 109.668 1.50 -Q0N H15 C18 H16 108.316 1.50 -Q0N O20 C19 C18 111.652 1.50 -Q0N O20 C19 H17 109.195 1.50 -Q0N O20 C19 H18 109.195 1.50 -Q0N C18 C19 H17 109.301 1.50 -Q0N C18 C19 H18 109.301 1.50 -Q0N H17 C19 H18 108.175 1.50 -Q0N C21 O20 C19 109.829 1.50 +Q0N C06 C10 C14 126.245 1.50 +Q0N C06 C10 C11 125.999 3.00 +Q0N C14 C10 C11 107.755 3.00 +Q0N C11 N12 N13 110.725 1.50 +Q0N C11 N12 C15 128.784 3.00 +Q0N N13 N12 C15 120.491 3.00 +Q0N N12 C15 C16 111.880 1.50 +Q0N N12 C15 H1 108.899 1.50 +Q0N N12 C15 H2 108.899 1.50 +Q0N C16 C15 H1 109.462 3.00 +Q0N C16 C15 H2 109.462 3.00 +Q0N H1 C15 H2 107.982 1.50 +Q0N O20 C21 C22 111.608 1.50 +Q0N O20 C21 H3 109.192 1.50 +Q0N O20 C21 H4 109.192 1.50 +Q0N C22 C21 H3 109.319 1.50 +Q0N C22 C21 H4 109.319 1.50 +Q0N H3 C21 H4 108.237 1.54 +Q0N C21 C22 N17 110.238 1.50 +Q0N C21 C22 H5 109.683 1.50 +Q0N C21 C22 H6 109.683 1.50 +Q0N N17 C22 H5 109.603 1.50 +Q0N N17 C22 H6 109.603 1.50 +Q0N H5 C22 H6 108.330 1.71 +Q0N C02 N01 H7 119.897 3.00 +Q0N C02 N01 H8 119.897 3.00 +Q0N H7 N01 H8 120.206 3.00 +Q0N N01 C02 N03 117.502 2.17 +Q0N N01 C02 C07 121.617 1.50 +Q0N N03 C02 C07 120.881 1.50 +Q0N C02 N03 C04 116.760 1.50 +Q0N N03 C04 N05 125.609 1.50 +Q0N N03 C04 H9 117.113 2.55 +Q0N N05 C04 H9 117.279 1.50 +Q0N C04 N05 C06 116.499 1.50 +Q0N C07 C06 N05 120.291 1.50 +Q0N C07 C06 C10 125.017 3.00 +Q0N N05 C06 C10 114.692 1.50 +Q0N C02 C07 C08 119.000 3.00 +Q0N C02 C07 C06 119.960 2.35 +Q0N C08 C07 C06 121.039 1.50 +Q0N C07 C08 N09 180.000 3.00 +Q0N C10 C11 N12 107.415 1.50 +Q0N C10 C11 H10 126.218 1.66 +Q0N N12 C11 H10 126.367 3.00 +Q0N C14 N13 N12 104.773 1.50 +Q0N C10 C14 N13 109.332 3.00 +Q0N C10 C14 H11 125.326 1.50 +Q0N N13 C14 H11 125.342 1.50 +Q0N C15 C16 N17 112.264 1.50 +Q0N C15 C16 H12 108.414 2.20 +Q0N C15 C16 H13 108.414 2.20 +Q0N N17 C16 H12 109.572 1.50 +Q0N N17 C16 H13 109.572 1.50 +Q0N H12 C16 H13 108.296 1.50 +Q0N C22 N17 C18 108.709 1.50 +Q0N C22 N17 C16 110.664 2.52 +Q0N C18 N17 C16 110.664 2.52 +Q0N N17 C18 C19 110.238 1.50 +Q0N N17 C18 H15 109.603 1.50 +Q0N N17 C18 H16 109.603 1.50 +Q0N C19 C18 H15 109.683 1.50 +Q0N C19 C18 H16 109.683 1.50 +Q0N H15 C18 H16 108.330 1.71 +Q0N O20 C19 C18 111.608 1.50 +Q0N O20 C19 H17 109.192 1.50 +Q0N O20 C19 H18 109.192 1.50 +Q0N C18 C19 H17 109.319 1.50 +Q0N C18 C19 H18 109.319 1.50 +Q0N H17 C19 H18 108.237 1.54 +Q0N C21 O20 C19 109.840 1.50 loop_ _chem_comp_tor.comp_id @@ -200,29 +245,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -Q0N sp2_sp2_5 C07 C06 C10 C14 180.000 5.0 2 -Q0N const_31 C06 C10 C11 N12 180.000 10.0 2 -Q0N const_15 C06 C10 C14 N13 180.000 10.0 2 -Q0N const_10 N05 C06 C07 C08 180.000 10.0 2 -Q0N other_tor_1 N09 C08 C07 C02 90.000 10.0 1 -Q0N const_17 C10 C14 N13 N12 0.000 10.0 2 -Q0N sp3_sp3_47 C15 C16 N17 C22 -60.000 10.0 3 -Q0N sp3_sp3_17 C19 C18 N17 C16 60.000 10.0 3 -Q0N sp3_sp3_7 N17 C18 C19 O20 60.000 10.0 3 -Q0N const_22 C10 C11 N12 C15 180.000 10.0 2 -Q0N const_20 C15 N12 N13 C14 180.000 10.0 2 -Q0N sp2_sp3_2 C11 N12 C15 C16 -90.000 10.0 6 +Q0N sp2_sp2_1 C07 C06 C10 C14 180.000 5.0 2 +Q0N const_0 C06 C10 C11 N12 180.000 0.0 1 +Q0N const_1 C06 C10 C14 N13 180.000 0.0 1 +Q0N const_2 N05 C06 C07 C08 180.000 0.0 1 +Q0N const_3 C10 C14 N13 N12 0.000 0.0 1 +Q0N sp3_sp3_1 C15 C16 N17 C22 -60.000 10.0 3 +Q0N sp3_sp3_2 C19 C18 N17 C16 60.000 10.0 3 +Q0N sp3_sp3_3 N17 C18 C19 O20 60.000 10.0 3 +Q0N const_4 C10 C11 N12 C15 180.000 0.0 1 +Q0N const_5 C15 N12 N13 C14 180.000 0.0 1 +Q0N sp2_sp3_1 C11 N12 C15 C16 -90.000 20.0 6 Q0N sp3_sp3_4 C18 C19 O20 C21 -60.000 10.0 3 -Q0N sp3_sp3_37 N12 C15 C16 N17 180.000 10.0 3 -Q0N sp3_sp3_1 C22 C21 O20 C19 60.000 10.0 3 -Q0N sp3_sp3_28 O20 C21 C22 N17 180.000 10.0 3 -Q0N sp3_sp3_23 C21 C22 N17 C16 180.000 10.0 3 -Q0N sp2_sp2_3 N03 C02 N01 H7 0.000 5.0 2 -Q0N const_28 N01 C02 C07 C08 0.000 10.0 2 -Q0N const_sp2_sp2_2 N01 C02 N03 C04 180.000 5.0 2 -Q0N const_sp2_sp2_3 N05 C04 N03 C02 0.000 5.0 2 -Q0N const_sp2_sp2_5 N03 C04 N05 C06 0.000 5.0 2 -Q0N const_sp2_sp2_7 C07 C06 N05 C04 0.000 5.0 2 +Q0N sp3_sp3_5 N12 C15 C16 N17 180.000 10.0 3 +Q0N sp3_sp3_6 C22 C21 O20 C19 60.000 10.0 3 +Q0N sp3_sp3_7 O20 C21 C22 N17 180.000 10.0 3 +Q0N sp3_sp3_8 C21 C22 N17 C16 180.000 10.0 3 +Q0N sp2_sp2_2 N03 C02 N01 H7 0.000 5.0 2 +Q0N const_6 N01 C02 C07 C08 0.000 0.0 1 +Q0N const_7 N01 C02 N03 C04 180.000 0.0 1 +Q0N const_8 N05 C04 N03 C02 0.000 0.0 1 +Q0N const_9 N03 C04 N05 C06 0.000 0.0 1 +Q0N const_10 C07 C06 N05 C04 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -254,34 +298,57 @@ Q0N plan-2 C06 0.020 Q0N plan-2 C07 0.020 Q0N plan-2 C08 0.020 Q0N plan-2 C10 0.020 -Q0N plan-2 H9 0.020 +Q0N plan-2 H9 0.020 Q0N plan-2 N01 0.020 Q0N plan-2 N03 0.020 Q0N plan-2 N05 0.020 Q0N plan-3 C02 0.020 -Q0N plan-3 H7 0.020 -Q0N plan-3 H8 0.020 +Q0N plan-3 H7 0.020 +Q0N plan-3 H8 0.020 Q0N plan-3 N01 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +Q0N ring-1 C10 YES +Q0N ring-1 N12 YES +Q0N ring-1 C11 YES +Q0N ring-1 N13 YES +Q0N ring-1 C14 YES +Q0N ring-2 C02 YES +Q0N ring-2 N03 YES +Q0N ring-2 C04 YES +Q0N ring-2 N05 YES +Q0N ring-2 C06 YES +Q0N ring-2 C07 YES +Q0N ring-3 C21 NO +Q0N ring-3 C22 NO +Q0N ring-3 N17 NO +Q0N ring-3 C18 NO +Q0N ring-3 C19 NO +Q0N ring-3 O20 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -Q0N InChI InChI 1.03 InChI=1S/C14H17N7O/c15-7-12-13(17-10-18-14(12)16)11-8-19-21(9-11)2-1-20-3-5-22-6-4-20/h8-10H,1-6H2,(H2,16,17,18) -Q0N InChIKey InChI 1.03 DSZOJRUPLFLUKW-UHFFFAOYSA-N -Q0N SMILES_CANONICAL CACTVS 3.385 Nc1ncnc(c2cnn(CCN3CCOCC3)c2)c1C#N -Q0N SMILES CACTVS 3.385 Nc1ncnc(c2cnn(CCN3CCOCC3)c2)c1C#N -Q0N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1c(cn(n1)CCN2CCOCC2)c3c(c(ncn3)N)C#N -Q0N SMILES "OpenEye OEToolkits" 2.0.7 c1c(cn(n1)CCN2CCOCC2)c3c(c(ncn3)N)C#N +Q0N InChI InChI 1.03 "InChI=1S/C14H17N7O/c15-7-12-13(17-10-18-14(12)16)11-8-19-21(9-11)2-1-20-3-5-22-6-4-20/h8-10H,1-6H2,(H2,16,17,18)" +Q0N InChIKey InChI 1.03 DSZOJRUPLFLUKW-UHFFFAOYSA-N +Q0N SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc(c2cnn(CCN3CCOCC3)c2)c1C#N" +Q0N SMILES CACTVS 3.385 "Nc1ncnc(c2cnn(CCN3CCOCC3)c2)c1C#N" +Q0N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cn(n1)CCN2CCOCC2)c3c(c(ncn3)N)C#N" +Q0N SMILES "OpenEye OEToolkits" 2.0.7 "c1c(cn(n1)CCN2CCOCC2)c3c(c(ncn3)N)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -Q0N acedrg 243 "dictionary generator" -Q0N acedrg_database 11 "data source" -Q0N rdkit 2017.03.2 "Chemoinformatics tool" -Q0N refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +Q0N acedrg 326 "dictionary generator" +Q0N acedrg_database 12 "data source" +Q0N rdkit 2023.03.3 "Chemoinformatics tool" +Q0N servalcat 0.4.120 'optimization tool' diff --git a/q/Q0Q.cif b/q/Q0Q.cif index 9f8736fa8..71360ca5b 100644 --- a/q/Q0Q.cif +++ b/q/Q0Q.cif @@ -7,103 +7,145 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -Q0Q Q0Q 4-azanyl-6-[1-[(1~{R})-1-phenylethyl]pyrazol-4-yl]pyrimidine-5-carbonitrile NON-POLYMER 36 22 . +Q0Q Q0Q "4-azanyl-6-[1-[(1~{R})-1-phenylethyl]pyrazol-4-yl]pyrimidine-5-carbonitrile" NON-POLYMER 36 22 . data_comp_Q0Q loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -Q0Q C10 C CR5 0 20.206 15.546 34.402 -Q0Q N12 N NT 0 20.805 15.125 36.483 -Q0Q C13 C CH1 0 21.073 14.474 37.758 -Q0Q C15 C CR6 0 22.557 14.185 37.923 -Q0Q C17 C CR16 0 24.392 12.618 38.040 -Q0Q C20 C CR16 0 23.467 15.221 38.105 -Q0Q C22 C CR15 0 20.724 16.692 35.039 -Q0Q N01 N NH2 0 20.236 13.908 29.730 -Q0Q C02 C CR6 0 19.723 14.629 30.742 -Q0Q C03 C CR6 0 20.314 14.648 32.032 -Q0Q C04 C CSP 0 21.500 13.879 32.289 -Q0Q N05 N NSP 0 22.422 13.230 32.514 -Q0Q C06 C CR6 0 19.708 15.431 33.031 -Q0Q N07 N NRD6 0 18.594 16.135 32.734 -Q0Q C08 C CR16 0 18.103 16.061 31.493 -Q0Q N09 N NRD6 0 18.614 15.344 30.490 -Q0Q C11 C CR15 0 20.280 14.559 35.376 -Q0Q C14 C CH3 0 20.499 15.259 38.934 -Q0Q C16 C CR16 0 23.035 12.879 37.891 -Q0Q C18 C CR16 0 25.283 13.657 38.221 -Q0Q C19 C CR16 0 24.823 14.956 38.254 -Q0Q N21 N NRD5 0 21.088 16.451 36.289 -Q0Q H1 H H 0 20.611 13.603 37.759 -Q0Q H2 H H 0 24.704 11.728 38.018 -Q0Q H3 H H 0 23.161 16.113 38.128 -Q0Q H4 H H 0 20.810 17.542 34.642 -Q0Q H5 H H 0 20.609 14.315 29.049 -Q0Q H6 H H 0 20.195 13.032 29.754 -Q0Q H7 H H 0 17.322 16.562 31.308 -Q0Q H8 H H 0 20.011 13.662 35.275 -Q0Q H9 H H 0 20.647 14.758 39.763 -Q0Q H10 H H 0 19.537 15.389 38.801 -Q0Q H11 H H 0 20.939 16.132 38.999 -Q0Q H12 H H 0 22.434 12.162 37.767 -Q0Q H13 H H 0 26.204 13.478 38.323 -Q0Q H14 H H 0 25.430 15.668 38.378 +Q0Q C10 C1 C CR5 0 1.597 0.165 1.002 +Q0Q N12 N1 N NH0 0 -0.243 -0.995 1.429 +Q0Q C13 C2 C CH1 0 -1.498 -1.775 1.382 +Q0Q C15 C3 C CR6 0 -2.673 -0.944 0.877 +Q0Q C17 C4 C CR16 0 -4.849 0.016 1.292 +Q0Q C20 C5 C CR16 0 -2.711 -0.381 -0.392 +Q0Q C22 C6 C CR15 0 1.390 0.017 2.383 +Q0Q N01 N2 N NH2 0 4.309 2.256 -2.649 +Q0Q C02 C7 C CR6 0 4.083 1.846 -1.389 +Q0Q C03 C8 C CR6 0 2.880 1.211 -0.988 +Q0Q C04 C9 C CSP 0 1.842 1.010 -1.956 +Q0Q N05 N3 N NSP 0 1.017 0.853 -2.731 +Q0Q C06 C10 C CR6 0 2.732 0.837 0.366 +Q0Q N07 N4 N N20 0 3.757 1.060 1.216 +Q0Q C08 C11 C CR16 0 4.856 1.658 0.750 +Q0Q N09 N5 N N20 0 5.070 2.058 -0.497 +Q0Q C11 C12 C CR15 0 0.529 -0.529 0.435 +Q0Q C14 C13 C CH3 0 -1.296 -3.073 0.602 +Q0Q C16 C14 C CR16 0 -3.762 -0.733 1.713 +Q0Q C18 C15 C CR16 0 -4.866 0.564 0.032 +Q0Q C19 C16 C CR16 0 -3.800 0.367 -0.809 +Q0Q N21 N6 N N20 0 0.279 -0.661 2.631 +Q0Q H1 H1 H H 0 -1.698 -2.038 2.311 +Q0Q H2 H2 H H 0 -5.580 0.150 1.873 +Q0Q H3 H3 H H 0 -1.985 -0.509 -0.982 +Q0Q H4 H4 H H 0 1.948 0.378 3.049 +Q0Q H5 H5 H H 0 5.072 2.639 -2.848 +Q0Q H6 H6 H H 0 3.722 2.155 -3.287 +Q0Q H7 H7 H H 0 5.554 1.811 1.366 +Q0Q H8 H8 H H 0 0.357 -0.641 -0.473 +Q0Q H9 H9 H H 0 -2.130 -3.579 0.593 +Q0Q H10 H10 H H 0 -0.598 -3.604 1.030 +Q0Q H11 H11 H H 0 -1.032 -2.866 -0.314 +Q0Q H12 H12 H H 0 -3.765 -1.103 2.581 +Q0Q H13 H13 H H 0 -5.607 1.074 -0.253 +Q0Q H14 H14 H H 0 -3.808 0.742 -1.675 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +Q0Q C10 C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)2{1|C<2>,1|C<4>,2|C<3>} +Q0Q N12 N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]CH){1|C<3>,1|H<1>} +Q0Q C13 C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CH3)(H) +Q0Q C15 C[6a](C[6a]C[6a]H)2(CN[5a]CH){1|C<3>,2|H<1>} +Q0Q C17 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +Q0Q C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +Q0Q C22 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +Q0Q N01 N(C[6a]C[6a]N[6a])(H)2 +Q0Q C02 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>} +Q0Q C03 C[6a](C[6a]C[5a]N[6a])(C[6a]N[6a]N)(CN){3|C<3>} +Q0Q C04 C(C[6a]C[6a]2)(N) +Q0Q N05 N(CC[6a]) +Q0Q C06 C[6a](C[5a]C[5a]2)(C[6a]C[6a]C)(N[6a]C[6a]){2|N<2>,2|N<3>,3|H<1>} +Q0Q N07 N[6a](C[6a]C[5a]C[6a])(C[6a]N[6a]H){1|C<2>,3|C<3>} +Q0Q C08 C[6a](N[6a]C[6a])2(H){1|N<3>,2|C<3>} +Q0Q N09 N[6a](C[6a]C[6a]N)(C[6a]N[6a]H){1|C<2>,1|C<3>} +Q0Q C11 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|N<2>} +Q0Q C14 C(CC[6a]N[5a]H)(H)3 +Q0Q C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +Q0Q C18 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +Q0Q C19 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +Q0Q N21 N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>} +Q0Q H1 H(CC[6a]N[5a]C) +Q0Q H2 H(C[6a]C[6a]2) +Q0Q H3 H(C[6a]C[6a]2) +Q0Q H4 H(C[5a]C[5a]N[5a]) +Q0Q H5 H(NC[6a]H) +Q0Q H6 H(NC[6a]H) +Q0Q H7 H(C[6a]N[6a]2) +Q0Q H8 H(C[5a]C[5a]N[5a]) +Q0Q H9 H(CCHH) +Q0Q H10 H(CCHH) +Q0Q H11 H(CCHH) +Q0Q H12 H(C[6a]C[6a]2) +Q0Q H13 H(C[6a]C[6a]2) +Q0Q H14 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -Q0Q N01 C02 SINGLE n 1.343 0.0100 1.343 0.0100 -Q0Q C02 N09 DOUBLE y 1.339 0.0100 1.339 0.0100 -Q0Q C08 N09 SINGLE y 1.329 0.0101 1.329 0.0101 -Q0Q C02 C03 SINGLE y 1.415 0.0100 1.415 0.0100 -Q0Q N07 C08 DOUBLE y 1.331 0.0102 1.331 0.0102 -Q0Q C03 C04 SINGLE n 1.436 0.0100 1.436 0.0100 -Q0Q C03 C06 DOUBLE y 1.403 0.0100 1.403 0.0100 -Q0Q C06 N07 SINGLE y 1.345 0.0127 1.345 0.0127 -Q0Q C04 N05 TRIPLE n 1.149 0.0200 1.149 0.0200 -Q0Q C10 C06 SINGLE n 1.462 0.0106 1.462 0.0106 -Q0Q C10 C22 SINGLE y 1.407 0.0109 1.407 0.0109 -Q0Q C10 C11 DOUBLE y 1.391 0.0200 1.391 0.0200 -Q0Q C22 N21 DOUBLE y 1.322 0.0100 1.322 0.0100 -Q0Q N12 C11 SINGLE y 1.354 0.0145 1.354 0.0145 -Q0Q N12 N21 SINGLE y 1.369 0.0100 1.369 0.0100 -Q0Q N12 C13 SINGLE n 1.454 0.0115 1.454 0.0115 -Q0Q C17 C16 DOUBLE y 1.386 0.0100 1.386 0.0100 -Q0Q C15 C16 SINGLE y 1.385 0.0108 1.385 0.0108 -Q0Q C17 C18 SINGLE y 1.376 0.0124 1.376 0.0124 -Q0Q C13 C15 SINGLE n 1.519 0.0100 1.519 0.0100 -Q0Q C13 C14 SINGLE n 1.524 0.0100 1.524 0.0100 -Q0Q C15 C20 DOUBLE y 1.385 0.0108 1.385 0.0108 -Q0Q C18 C19 DOUBLE y 1.374 0.0127 1.374 0.0127 -Q0Q C20 C19 SINGLE y 1.386 0.0100 1.386 0.0100 -Q0Q C13 H1 SINGLE n 1.089 0.0100 0.986 0.0195 -Q0Q C17 H2 SINGLE n 1.082 0.0130 0.944 0.0175 -Q0Q C20 H3 SINGLE n 1.082 0.0130 0.944 0.0174 -Q0Q C22 H4 SINGLE n 1.082 0.0130 0.943 0.0100 -Q0Q N01 H5 SINGLE n 1.016 0.0100 0.877 0.0200 -Q0Q N01 H6 SINGLE n 1.016 0.0100 0.877 0.0200 -Q0Q C08 H7 SINGLE n 1.082 0.0130 0.946 0.0165 -Q0Q C11 H8 SINGLE n 1.082 0.0130 0.942 0.0200 -Q0Q C14 H9 SINGLE n 1.089 0.0100 0.980 0.0100 -Q0Q C14 H10 SINGLE n 1.089 0.0100 0.980 0.0100 -Q0Q C14 H11 SINGLE n 1.089 0.0100 0.980 0.0100 -Q0Q C16 H12 SINGLE n 1.082 0.0130 0.944 0.0174 -Q0Q C18 H13 SINGLE n 1.082 0.0130 0.944 0.0161 -Q0Q C19 H14 SINGLE n 1.082 0.0130 0.944 0.0175 +Q0Q N01 C02 SINGLE n 1.340 0.0100 1.340 0.0100 +Q0Q C02 N09 DOUBLE y 1.349 0.0100 1.349 0.0100 +Q0Q C08 N09 SINGLE y 1.328 0.0100 1.328 0.0100 +Q0Q C02 C03 SINGLE y 1.416 0.0100 1.416 0.0100 +Q0Q N07 C08 DOUBLE y 1.334 0.0100 1.334 0.0100 +Q0Q C03 C04 SINGLE n 1.433 0.0100 1.433 0.0100 +Q0Q C03 C06 DOUBLE y 1.407 0.0100 1.407 0.0100 +Q0Q C06 N07 SINGLE y 1.344 0.0136 1.344 0.0136 +Q0Q C04 N05 TRIPLE n 1.143 0.0104 1.143 0.0104 +Q0Q C10 C06 SINGLE n 1.456 0.0100 1.456 0.0100 +Q0Q C10 C22 SINGLE y 1.393 0.0199 1.393 0.0199 +Q0Q C10 C11 DOUBLE y 1.390 0.0200 1.390 0.0200 +Q0Q C22 N21 DOUBLE y 1.324 0.0100 1.324 0.0100 +Q0Q N12 C11 SINGLE y 1.341 0.0100 1.341 0.0100 +Q0Q N12 N21 SINGLE y 1.351 0.0100 1.351 0.0100 +Q0Q N12 C13 SINGLE n 1.467 0.0128 1.467 0.0128 +Q0Q C17 C16 DOUBLE y 1.386 0.0131 1.386 0.0131 +Q0Q C15 C16 SINGLE y 1.385 0.0100 1.385 0.0100 +Q0Q C17 C18 SINGLE y 1.376 0.0151 1.376 0.0151 +Q0Q C13 C15 SINGLE n 1.513 0.0116 1.513 0.0116 +Q0Q C13 C14 SINGLE n 1.523 0.0100 1.523 0.0100 +Q0Q C15 C20 DOUBLE y 1.385 0.0100 1.385 0.0100 +Q0Q C18 C19 DOUBLE y 1.375 0.0155 1.375 0.0155 +Q0Q C20 C19 SINGLE y 1.386 0.0131 1.386 0.0131 +Q0Q C13 H1 SINGLE n 1.092 0.0100 0.985 0.0100 +Q0Q C17 H2 SINGLE n 1.085 0.0150 0.944 0.0180 +Q0Q C20 H3 SINGLE n 1.085 0.0150 0.944 0.0143 +Q0Q C22 H4 SINGLE n 1.085 0.0150 0.941 0.0121 +Q0Q N01 H5 SINGLE n 1.013 0.0120 0.875 0.0200 +Q0Q N01 H6 SINGLE n 1.013 0.0120 0.875 0.0200 +Q0Q C08 H7 SINGLE n 1.085 0.0150 0.944 0.0147 +Q0Q C11 H8 SINGLE n 1.085 0.0150 0.932 0.0100 +Q0Q C14 H9 SINGLE n 1.092 0.0100 0.976 0.0100 +Q0Q C14 H10 SINGLE n 1.092 0.0100 0.976 0.0100 +Q0Q C14 H11 SINGLE n 1.092 0.0100 0.976 0.0100 +Q0Q C16 H12 SINGLE n 1.085 0.0150 0.944 0.0143 +Q0Q C18 H13 SINGLE n 1.085 0.0150 0.944 0.0170 +Q0Q C19 H14 SINGLE n 1.085 0.0150 0.944 0.0180 loop_ _chem_comp_angle.comp_id @@ -112,67 +154,67 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -Q0Q C06 C10 C22 127.987 1.50 -Q0Q C06 C10 C11 128.714 2.96 -Q0Q C22 C10 C11 103.299 1.50 -Q0Q C11 N12 N21 111.649 1.50 -Q0Q C11 N12 C13 124.795 3.00 -Q0Q N21 N12 C13 118.244 2.18 -Q0Q N12 C13 C15 111.971 2.43 -Q0Q N12 C13 C14 111.989 1.71 -Q0Q N12 C13 H1 109.177 1.50 -Q0Q C15 C13 C14 112.595 2.02 -Q0Q C15 C13 H1 107.400 1.50 -Q0Q C14 C13 H1 107.297 1.50 -Q0Q C16 C15 C13 120.625 2.15 -Q0Q C16 C15 C20 118.750 1.50 -Q0Q C13 C15 C20 120.625 2.15 -Q0Q C16 C17 C18 120.197 1.50 -Q0Q C16 C17 H2 119.856 1.50 -Q0Q C18 C17 H2 119.947 1.50 -Q0Q C15 C20 C19 120.471 1.50 -Q0Q C15 C20 H3 119.799 1.50 -Q0Q C19 C20 H3 119.730 1.50 -Q0Q C10 C22 N21 111.175 1.50 -Q0Q C10 C22 H4 125.898 3.00 -Q0Q N21 C22 H4 122.927 2.33 -Q0Q C02 N01 H5 119.860 1.50 -Q0Q C02 N01 H6 119.860 1.50 -Q0Q H5 N01 H6 120.280 1.85 -Q0Q N01 C02 N09 117.497 1.55 -Q0Q N01 C02 C03 121.732 1.50 -Q0Q N09 C02 C03 120.771 1.50 -Q0Q C02 C03 C04 119.089 2.02 -Q0Q C02 C03 C06 119.688 1.50 -Q0Q C04 C03 C06 121.223 1.50 -Q0Q C03 C04 N05 177.968 1.50 -Q0Q C03 C06 N07 119.850 1.50 -Q0Q C03 C06 C10 123.588 1.50 -Q0Q N07 C06 C10 116.562 1.50 -Q0Q C08 N07 C06 117.992 1.51 -Q0Q N09 C08 N07 125.270 1.50 -Q0Q N09 C08 H7 117.327 1.50 -Q0Q N07 C08 H7 117.402 1.50 -Q0Q C02 N09 C08 116.429 1.50 -Q0Q C10 C11 N12 107.699 2.05 -Q0Q C10 C11 H8 125.756 1.50 -Q0Q N12 C11 H8 126.545 1.50 -Q0Q C13 C14 H9 109.570 1.50 -Q0Q C13 C14 H10 109.570 1.50 -Q0Q C13 C14 H11 109.570 1.50 -Q0Q H9 C14 H10 109.481 1.50 -Q0Q H9 C14 H11 109.481 1.50 -Q0Q H10 C14 H11 109.481 1.50 -Q0Q C17 C16 C15 120.471 1.50 -Q0Q C17 C16 H12 119.730 1.50 -Q0Q C15 C16 H12 119.799 1.50 -Q0Q C17 C18 C19 119.914 1.50 -Q0Q C17 C18 H13 120.043 1.50 -Q0Q C19 C18 H13 120.043 1.50 -Q0Q C18 C19 C20 120.197 1.50 -Q0Q C18 C19 H14 119.947 1.50 -Q0Q C20 C19 H14 119.856 1.50 -Q0Q C22 N21 N12 103.919 1.50 +Q0Q C06 C10 C22 126.245 1.50 +Q0Q C06 C10 C11 125.999 3.00 +Q0Q C22 C10 C11 107.755 3.00 +Q0Q C11 N12 N21 110.725 1.50 +Q0Q C11 N12 C13 129.136 3.00 +Q0Q N21 N12 C13 120.139 1.50 +Q0Q N12 C13 C15 111.365 1.50 +Q0Q N12 C13 C14 109.868 1.50 +Q0Q N12 C13 H1 107.359 1.50 +Q0Q C15 C13 C14 112.675 1.50 +Q0Q C15 C13 H1 107.699 1.50 +Q0Q C14 C13 H1 107.742 1.50 +Q0Q C16 C15 C13 120.641 3.00 +Q0Q C16 C15 C20 118.719 1.50 +Q0Q C13 C15 C20 120.641 3.00 +Q0Q C16 C17 C18 120.202 1.50 +Q0Q C16 C17 H2 119.844 1.50 +Q0Q C18 C17 H2 119.954 1.50 +Q0Q C15 C20 C19 120.492 1.50 +Q0Q C15 C20 H3 119.785 1.50 +Q0Q C19 C20 H3 119.723 1.50 +Q0Q C10 C22 N21 109.332 3.00 +Q0Q C10 C22 H4 125.326 1.50 +Q0Q N21 C22 H4 125.342 1.50 +Q0Q C02 N01 H5 119.897 3.00 +Q0Q C02 N01 H6 119.897 3.00 +Q0Q H5 N01 H6 120.206 3.00 +Q0Q N01 C02 N09 117.502 2.17 +Q0Q N01 C02 C03 121.617 1.50 +Q0Q N09 C02 C03 120.881 1.50 +Q0Q C02 C03 C04 119.000 3.00 +Q0Q C02 C03 C06 119.960 2.35 +Q0Q C04 C03 C06 121.039 1.50 +Q0Q C03 C04 N05 180.000 3.00 +Q0Q C03 C06 N07 120.291 1.50 +Q0Q C03 C06 C10 125.017 3.00 +Q0Q N07 C06 C10 114.692 1.50 +Q0Q C08 N07 C06 116.499 1.50 +Q0Q N09 C08 N07 125.609 1.50 +Q0Q N09 C08 H7 117.113 2.55 +Q0Q N07 C08 H7 117.279 1.50 +Q0Q C02 N09 C08 116.760 1.50 +Q0Q C10 C11 N12 107.415 1.50 +Q0Q C10 C11 H8 126.218 1.66 +Q0Q N12 C11 H8 126.367 3.00 +Q0Q C13 C14 H9 109.472 1.50 +Q0Q C13 C14 H10 109.472 1.50 +Q0Q C13 C14 H11 109.472 1.50 +Q0Q H9 C14 H10 109.487 1.50 +Q0Q H9 C14 H11 109.487 1.50 +Q0Q H10 C14 H11 109.487 1.50 +Q0Q C17 C16 C15 120.492 1.50 +Q0Q C17 C16 H12 119.723 1.50 +Q0Q C15 C16 H12 119.785 1.50 +Q0Q C17 C18 C19 119.894 1.50 +Q0Q C17 C18 H13 120.053 1.50 +Q0Q C19 C18 H13 120.053 1.50 +Q0Q C18 C19 C20 120.202 1.50 +Q0Q C18 C19 H14 119.954 1.50 +Q0Q C20 C19 H14 119.844 1.50 +Q0Q C22 N21 N12 104.773 1.50 loop_ _chem_comp_tor.comp_id @@ -184,29 +226,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -Q0Q sp2_sp2_5 C03 C06 C10 C22 180.000 5.0 2 -Q0Q const_51 C06 C10 C11 N12 180.000 10.0 2 -Q0Q const_15 C06 C10 C22 N21 180.000 10.0 2 -Q0Q const_sp2_sp2_7 C03 C06 N07 C08 0.000 5.0 2 -Q0Q const_sp2_sp2_5 N09 C08 N07 C06 0.000 5.0 2 -Q0Q const_sp2_sp2_3 N07 C08 N09 C02 0.000 5.0 2 -Q0Q const_37 C17 C18 C19 C20 0.000 10.0 2 -Q0Q const_22 C10 C11 N12 C13 180.000 10.0 2 -Q0Q sp2_sp3_2 C11 N12 C13 C14 -90.000 10.0 6 -Q0Q const_20 C13 N12 N21 C22 180.000 10.0 2 -Q0Q sp3_sp3_1 N12 C13 C14 H9 180.000 10.0 3 -Q0Q sp2_sp3_8 C16 C15 C13 C14 -90.000 10.0 6 -Q0Q const_27 C13 C15 C16 C17 180.000 10.0 2 -Q0Q const_55 C13 C15 C20 C19 180.000 10.0 2 -Q0Q const_29 C15 C16 C17 C18 0.000 10.0 2 -Q0Q const_33 C16 C17 C18 C19 0.000 10.0 2 -Q0Q const_41 C18 C19 C20 C15 0.000 10.0 2 -Q0Q const_17 C10 C22 N21 N12 0.000 10.0 2 -Q0Q sp2_sp2_3 N09 C02 N01 H5 0.000 5.0 2 -Q0Q const_sp2_sp2_2 N01 C02 N09 C08 180.000 5.0 2 -Q0Q const_48 N01 C02 C03 C04 0.000 10.0 2 -Q0Q other_tor_1 N05 C04 C03 C02 90.000 10.0 1 -Q0Q const_11 C04 C03 C06 N07 180.000 10.0 2 +Q0Q sp2_sp2_1 C03 C06 C10 C22 180.000 5.0 2 +Q0Q const_0 C06 C10 C11 N12 180.000 0.0 1 +Q0Q const_1 C06 C10 C22 N21 180.000 0.0 1 +Q0Q const_2 C03 C06 N07 C08 0.000 0.0 1 +Q0Q const_3 N09 C08 N07 C06 0.000 0.0 1 +Q0Q const_4 N07 C08 N09 C02 0.000 0.0 1 +Q0Q const_5 C17 C18 C19 C20 0.000 0.0 1 +Q0Q const_6 C10 C11 N12 C13 180.000 0.0 1 +Q0Q sp2_sp3_1 C11 N12 C13 C14 -90.000 20.0 6 +Q0Q const_7 C13 N12 N21 C22 180.000 0.0 1 +Q0Q sp3_sp3_1 N12 C13 C14 H9 180.000 10.0 3 +Q0Q sp2_sp3_2 C16 C15 C13 C14 -90.000 20.0 6 +Q0Q const_8 C13 C15 C16 C17 180.000 0.0 1 +Q0Q const_9 C13 C15 C20 C19 180.000 0.0 1 +Q0Q const_10 C15 C16 C17 C18 0.000 0.0 1 +Q0Q const_11 C16 C17 C18 C19 0.000 0.0 1 +Q0Q const_12 C18 C19 C20 C15 0.000 0.0 1 +Q0Q const_13 C10 C22 N21 N12 0.000 0.0 1 +Q0Q sp2_sp2_2 N09 C02 N01 H5 0.000 5.0 2 +Q0Q const_14 N01 C02 N09 C08 180.000 0.0 1 +Q0Q const_15 N01 C02 C03 C04 0.000 0.0 1 +Q0Q const_16 C04 C03 C06 N07 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -228,8 +269,8 @@ Q0Q plan-1 C10 0.020 Q0Q plan-1 C11 0.020 Q0Q plan-1 C13 0.020 Q0Q plan-1 C22 0.020 -Q0Q plan-1 H4 0.020 -Q0Q plan-1 H8 0.020 +Q0Q plan-1 H4 0.020 +Q0Q plan-1 H8 0.020 Q0Q plan-1 N12 0.020 Q0Q plan-1 N21 0.020 Q0Q plan-2 C02 0.020 @@ -238,7 +279,7 @@ Q0Q plan-2 C04 0.020 Q0Q plan-2 C06 0.020 Q0Q plan-2 C08 0.020 Q0Q plan-2 C10 0.020 -Q0Q plan-2 H7 0.020 +Q0Q plan-2 H7 0.020 Q0Q plan-2 N01 0.020 Q0Q plan-2 N07 0.020 Q0Q plan-2 N09 0.020 @@ -252,32 +293,55 @@ Q0Q plan-3 C20 0.020 Q0Q plan-3 H12 0.020 Q0Q plan-3 H13 0.020 Q0Q plan-3 H14 0.020 -Q0Q plan-3 H2 0.020 -Q0Q plan-3 H3 0.020 +Q0Q plan-3 H2 0.020 +Q0Q plan-3 H3 0.020 Q0Q plan-4 C02 0.020 -Q0Q plan-4 H5 0.020 -Q0Q plan-4 H6 0.020 +Q0Q plan-4 H5 0.020 +Q0Q plan-4 H6 0.020 Q0Q plan-4 N01 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +Q0Q ring-1 C10 YES +Q0Q ring-1 N12 YES +Q0Q ring-1 C22 YES +Q0Q ring-1 C11 YES +Q0Q ring-1 N21 YES +Q0Q ring-2 C02 YES +Q0Q ring-2 C03 YES +Q0Q ring-2 C06 YES +Q0Q ring-2 N07 YES +Q0Q ring-2 C08 YES +Q0Q ring-2 N09 YES +Q0Q ring-3 C15 YES +Q0Q ring-3 C17 YES +Q0Q ring-3 C20 YES +Q0Q ring-3 C16 YES +Q0Q ring-3 C18 YES +Q0Q ring-3 C19 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -Q0Q InChI InChI 1.03 InChI=1S/C16H14N6/c1-11(12-5-3-2-4-6-12)22-9-13(8-21-22)15-14(7-17)16(18)20-10-19-15/h2-6,8-11H,1H3,(H2,18,19,20)/t11-/m1/s1 -Q0Q InChIKey InChI 1.03 YHDDGKWKOCFLDB-LLVKDONJSA-N -Q0Q SMILES_CANONICAL CACTVS 3.385 C[C@@H](n1cc(cn1)c2ncnc(N)c2C#N)c3ccccc3 -Q0Q SMILES CACTVS 3.385 C[CH](n1cc(cn1)c2ncnc(N)c2C#N)c3ccccc3 -Q0Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@H](c1ccccc1)n2cc(cn2)c3c(c(ncn3)N)C#N -Q0Q SMILES "OpenEye OEToolkits" 2.0.7 CC(c1ccccc1)n2cc(cn2)c3c(c(ncn3)N)C#N +Q0Q InChI InChI 1.03 "InChI=1S/C16H14N6/c1-11(12-5-3-2-4-6-12)22-9-13(8-21-22)15-14(7-17)16(18)20-10-19-15/h2-6,8-11H,1H3,(H2,18,19,20)/t11-/m1/s1" +Q0Q InChIKey InChI 1.03 YHDDGKWKOCFLDB-LLVKDONJSA-N +Q0Q SMILES_CANONICAL CACTVS 3.385 "C[C@@H](n1cc(cn1)c2ncnc(N)c2C#N)c3ccccc3" +Q0Q SMILES CACTVS 3.385 "C[CH](n1cc(cn1)c2ncnc(N)c2C#N)c3ccccc3" +Q0Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](c1ccccc1)n2cc(cn2)c3c(c(ncn3)N)C#N" +Q0Q SMILES "OpenEye OEToolkits" 2.0.7 "CC(c1ccccc1)n2cc(cn2)c3c(c(ncn3)N)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -Q0Q acedrg 243 "dictionary generator" -Q0Q acedrg_database 11 "data source" -Q0Q rdkit 2017.03.2 "Chemoinformatics tool" -Q0Q refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +Q0Q acedrg 326 "dictionary generator" +Q0Q acedrg_database 12 "data source" +Q0Q rdkit 2023.03.3 "Chemoinformatics tool" +Q0Q servalcat 0.4.120 'optimization tool' diff --git a/q/Q0T.cif b/q/Q0T.cif index 649be4431..2554f46a0 100644 --- a/q/Q0T.cif +++ b/q/Q0T.cif @@ -13,88 +13,126 @@ data_comp_Q0T loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -Q0T C10 C CR6 0 19.619 15.321 33.452 -Q0T C17 C CR16 0 18.066 16.623 32.341 -Q0T O01 O O 0 23.485 12.132 37.168 -Q0T C02 C C 0 22.882 12.976 37.766 -Q0T O03 O O2 0 23.400 13.834 38.644 -Q0T C04 C CH2 0 24.842 13.863 38.838 -Q0T C05 C CH3 0 25.478 14.566 37.700 -Q0T C06 C CH2 0 21.398 13.222 37.629 -Q0T N07 N NR5 0 21.086 14.121 36.533 -Q0T C08 C CR15 0 20.302 13.900 35.468 -Q0T C09 C CR5 0 20.319 15.055 34.710 -Q0T C11 C CR6 0 19.816 14.596 32.263 -Q0T C12 C CSP 0 20.747 13.503 32.184 -Q0T N13 N NSP 0 21.452 12.599 32.105 -Q0T C14 C CR6 0 19.067 14.968 31.117 -Q0T N15 N NH2 0 19.192 14.330 29.941 -Q0T N16 N NRD6 0 18.193 15.987 31.175 -Q0T N18 N NRD6 0 18.731 16.339 33.465 -Q0T C19 C CR15 0 21.149 15.949 35.409 -Q0T N20 N NRD5 0 21.607 15.375 36.511 -Q0T H1 H H 0 17.450 17.340 32.375 -Q0T H2 H H 0 25.194 12.950 38.909 -Q0T H3 H H 0 25.049 14.333 39.672 -Q0T H4 H H 0 26.373 14.848 37.952 -Q0T H5 H H 0 24.949 15.345 37.463 -Q0T H6 H H 0 25.531 13.967 36.937 -Q0T H7 H H 0 21.056 13.599 38.455 -Q0T H8 H H 0 20.951 12.376 37.479 -Q0T H9 H H 0 19.833 13.109 35.266 -Q0T H10 H H 0 19.961 14.336 29.521 -Q0T H11 H H 0 18.503 13.909 29.598 -Q0T H12 H H 0 21.364 16.830 35.152 +Q0T C10 C1 C CR6 0 -1.109 0.127 -1.943 +Q0T C17 C2 C CR16 0 -1.558 0.265 -4.204 +Q0T O01 O1 O O 0 0.100 -0.140 4.079 +Q0T C02 C3 C C 0 0.238 0.837 3.398 +Q0T O03 O2 O O 0 1.389 1.364 2.979 +Q0T C04 C4 C CH2 0 2.674 0.710 3.299 +Q0T C05 C5 C CH3 0 3.219 0.102 2.050 +Q0T C06 C6 C CH2 0 -0.909 1.660 2.854 +Q0T N07 N1 N NH0 0 -1.011 1.572 1.408 +Q0T C08 C7 C CR15 0 -0.952 0.488 0.626 +Q0T C09 C8 C CR5 0 -1.089 0.903 -0.699 +Q0T C11 C9 C CR6 0 -0.813 -1.241 -2.132 +Q0T C12 C10 C CSP 0 -0.397 -2.096 -1.058 +Q0T N13 N2 N NSP 0 -0.063 -2.785 -0.209 +Q0T C14 C11 C CR6 0 -0.906 -1.784 -3.439 +Q0T N15 N3 N NH2 0 -0.635 -3.070 -3.719 +Q0T N16 N4 N N20 0 -1.287 -1.006 -4.472 +Q0T N18 N5 N N20 0 -1.493 0.859 -3.011 +Q0T C19 C12 C CR15 0 -1.255 2.296 -0.589 +Q0T N20 N6 N N20 0 -1.198 2.689 0.676 +Q0T H1 H1 H H 0 -1.824 0.800 -4.935 +Q0T H2 H2 H H 0 3.305 1.377 3.644 +Q0T H3 H3 H H 0 2.557 0.018 3.984 +Q0T H4 H4 H H 0 4.061 -0.341 2.246 +Q0T H5 H5 H H 0 3.366 0.798 1.389 +Q0T H6 H6 H H 0 2.586 -0.546 1.702 +Q0T H7 H7 H H 0 -1.737 1.349 3.255 +Q0T H8 H8 H H 0 -0.783 2.587 3.116 +Q0T H9 H9 H H 0 -0.826 -0.384 0.928 +Q0T H10 H10 H H 0 -0.711 -3.356 -4.544 +Q0T H11 H11 H H 0 -0.382 -3.640 -3.108 +Q0T H12 H12 H H 0 -1.374 2.880 -1.317 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +Q0T C10 C[6a](C[5a]C[5a]2)(C[6a]C[6a]C)(N[6a]C[6a]){2|N<2>,2|N<3>,3|H<1>} +Q0T C17 C[6a](N[6a]C[6a])2(H){1|N<3>,2|C<3>} +Q0T O01 O(CCO) +Q0T C02 C(CN[5a]HH)(OC)(O) +Q0T O03 O(CCHH)(CCO) +Q0T C04 C(CH3)(OC)(H)2 +Q0T C05 C(CHHO)(H)3 +Q0T C06 C(N[5a]C[5a]N[5a])(COO)(H)2 +Q0T N07 N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH){1|C<3>,1|H<1>} +Q0T C08 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|N<2>} +Q0T C09 C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)2{1|C<2>,1|C<4>,2|C<3>} +Q0T C11 C[6a](C[6a]C[5a]N[6a])(C[6a]N[6a]N)(CN){3|C<3>} +Q0T C12 C(C[6a]C[6a]2)(N) +Q0T N13 N(CC[6a]) +Q0T C14 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>} +Q0T N15 N(C[6a]C[6a]N[6a])(H)2 +Q0T N16 N[6a](C[6a]C[6a]N)(C[6a]N[6a]H){1|C<2>,1|C<3>} +Q0T N18 N[6a](C[6a]C[5a]C[6a])(C[6a]N[6a]H){1|C<2>,3|C<3>} +Q0T C19 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +Q0T N20 N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>} +Q0T H1 H(C[6a]N[6a]2) +Q0T H2 H(CCHO) +Q0T H3 H(CCHO) +Q0T H4 H(CCHH) +Q0T H5 H(CCHH) +Q0T H6 H(CCHH) +Q0T H7 H(CN[5a]CH) +Q0T H8 H(CN[5a]CH) +Q0T H9 H(C[5a]C[5a]N[5a]) +Q0T H10 H(NC[6a]H) +Q0T H11 H(NC[6a]H) +Q0T H12 H(C[5a]C[5a]N[5a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -Q0T C14 N15 SINGLE n 1.343 0.0100 1.343 0.0100 -Q0T C14 N16 SINGLE y 1.339 0.0100 1.339 0.0100 -Q0T C17 N16 DOUBLE y 1.329 0.0101 1.329 0.0101 -Q0T C11 C14 DOUBLE y 1.415 0.0100 1.415 0.0100 -Q0T C17 N18 SINGLE y 1.331 0.0102 1.331 0.0102 -Q0T C11 C12 SINGLE n 1.436 0.0100 1.436 0.0100 -Q0T C10 C11 SINGLE y 1.403 0.0100 1.403 0.0100 -Q0T C10 N18 DOUBLE y 1.345 0.0127 1.345 0.0127 -Q0T C12 N13 TRIPLE n 1.149 0.0200 1.149 0.0200 -Q0T C10 C09 SINGLE n 1.462 0.0106 1.462 0.0106 -Q0T C09 C19 SINGLE y 1.407 0.0109 1.407 0.0109 -Q0T C08 C09 DOUBLE y 1.391 0.0200 1.391 0.0200 -Q0T C19 N20 DOUBLE y 1.322 0.0100 1.322 0.0100 -Q0T N07 C08 SINGLE y 1.341 0.0100 1.341 0.0100 -Q0T N07 N20 SINGLE y 1.354 0.0123 1.354 0.0123 +Q0T C14 N15 SINGLE n 1.340 0.0100 1.340 0.0100 +Q0T C14 N16 SINGLE y 1.349 0.0100 1.349 0.0100 +Q0T C17 N16 DOUBLE y 1.328 0.0100 1.328 0.0100 +Q0T C11 C14 DOUBLE y 1.416 0.0100 1.416 0.0100 +Q0T C17 N18 SINGLE y 1.334 0.0100 1.334 0.0100 +Q0T C11 C12 SINGLE n 1.433 0.0100 1.433 0.0100 +Q0T C10 C11 SINGLE y 1.407 0.0100 1.407 0.0100 +Q0T C10 N18 DOUBLE y 1.344 0.0136 1.344 0.0136 +Q0T C12 N13 TRIPLE n 1.143 0.0104 1.143 0.0104 +Q0T C10 C09 SINGLE n 1.456 0.0100 1.456 0.0100 +Q0T C09 C19 SINGLE y 1.393 0.0199 1.393 0.0199 +Q0T C08 C09 DOUBLE y 1.390 0.0200 1.390 0.0200 +Q0T C19 N20 DOUBLE y 1.324 0.0100 1.324 0.0100 +Q0T N07 C08 SINGLE y 1.339 0.0100 1.339 0.0100 +Q0T N07 N20 SINGLE y 1.349 0.0100 1.349 0.0100 Q0T C06 N07 SINGLE n 1.450 0.0100 1.450 0.0100 -Q0T O01 C02 DOUBLE n 1.196 0.0100 1.196 0.0100 -Q0T C02 C06 SINGLE n 1.509 0.0100 1.509 0.0100 -Q0T C02 O03 SINGLE n 1.327 0.0100 1.327 0.0100 -Q0T C04 C05 SINGLE n 1.478 0.0200 1.478 0.0200 -Q0T O03 C04 SINGLE n 1.451 0.0100 1.451 0.0100 -Q0T C17 H1 SINGLE n 1.082 0.0130 0.946 0.0165 -Q0T C04 H2 SINGLE n 1.089 0.0100 0.980 0.0148 -Q0T C04 H3 SINGLE n 1.089 0.0100 0.980 0.0148 -Q0T C05 H4 SINGLE n 1.089 0.0100 0.971 0.0156 -Q0T C05 H5 SINGLE n 1.089 0.0100 0.971 0.0156 -Q0T C05 H6 SINGLE n 1.089 0.0100 0.971 0.0156 -Q0T C06 H7 SINGLE n 1.089 0.0100 0.969 0.0200 -Q0T C06 H8 SINGLE n 1.089 0.0100 0.969 0.0200 -Q0T C08 H9 SINGLE n 1.082 0.0130 0.942 0.0200 -Q0T N15 H10 SINGLE n 1.016 0.0100 0.877 0.0200 -Q0T N15 H11 SINGLE n 1.016 0.0100 0.877 0.0200 -Q0T C19 H12 SINGLE n 1.082 0.0130 0.943 0.0100 +Q0T O01 C02 DOUBLE n 1.197 0.0100 1.197 0.0100 +Q0T C02 C06 SINGLE n 1.511 0.0100 1.511 0.0100 +Q0T C02 O03 SINGLE n 1.326 0.0100 1.326 0.0100 +Q0T C04 C05 SINGLE n 1.490 0.0200 1.490 0.0200 +Q0T O03 C04 SINGLE n 1.456 0.0192 1.456 0.0192 +Q0T C17 H1 SINGLE n 1.085 0.0150 0.944 0.0147 +Q0T C04 H2 SINGLE n 1.092 0.0100 0.981 0.0200 +Q0T C04 H3 SINGLE n 1.092 0.0100 0.981 0.0200 +Q0T C05 H4 SINGLE n 1.092 0.0100 0.971 0.0156 +Q0T C05 H5 SINGLE n 1.092 0.0100 0.971 0.0156 +Q0T C05 H6 SINGLE n 1.092 0.0100 0.971 0.0156 +Q0T C06 H7 SINGLE n 1.092 0.0100 0.971 0.0200 +Q0T C06 H8 SINGLE n 1.092 0.0100 0.971 0.0200 +Q0T C08 H9 SINGLE n 1.085 0.0150 0.932 0.0100 +Q0T N15 H10 SINGLE n 1.013 0.0120 0.875 0.0200 +Q0T N15 H11 SINGLE n 1.013 0.0120 0.875 0.0200 +Q0T C19 H12 SINGLE n 1.085 0.0150 0.941 0.0121 loop_ _chem_comp_angle.comp_id @@ -103,59 +141,59 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -Q0T C11 C10 N18 119.850 1.50 -Q0T C11 C10 C09 123.588 1.50 -Q0T N18 C10 C09 116.562 1.50 -Q0T N16 C17 N18 125.270 1.50 -Q0T N16 C17 H1 117.327 1.50 -Q0T N18 C17 H1 117.402 1.50 -Q0T O01 C02 C06 125.000 1.50 -Q0T O01 C02 O03 125.029 1.50 -Q0T C06 C02 O03 109.971 1.50 -Q0T C02 O03 C04 116.260 1.50 -Q0T C05 C04 O03 108.459 2.39 -Q0T C05 C04 H2 110.009 1.50 -Q0T C05 C04 H3 110.009 1.50 -Q0T O03 C04 H2 109.826 1.50 -Q0T O03 C04 H3 109.826 1.50 -Q0T H2 C04 H3 108.453 1.50 -Q0T C04 C05 H4 109.517 1.50 -Q0T C04 C05 H5 109.517 1.50 -Q0T C04 C05 H6 109.517 1.50 -Q0T H4 C05 H5 109.410 1.50 -Q0T H4 C05 H6 109.410 1.50 -Q0T H5 C05 H6 109.410 1.50 -Q0T N07 C06 C02 111.979 1.50 -Q0T N07 C06 H7 109.098 1.50 -Q0T N07 C06 H8 109.098 1.50 -Q0T C02 C06 H7 109.111 1.50 -Q0T C02 C06 H8 109.111 1.50 -Q0T H7 C06 H8 108.281 2.19 -Q0T C08 N07 N20 111.036 1.50 -Q0T C08 N07 C06 128.920 1.50 -Q0T N20 N07 C06 120.044 1.50 -Q0T C09 C08 N07 107.587 1.50 -Q0T C09 C08 H9 125.992 1.50 -Q0T N07 C08 H9 126.421 2.21 -Q0T C10 C09 C19 126.391 1.50 -Q0T C10 C09 C08 127.117 2.96 -Q0T C19 C09 C08 106.492 1.50 -Q0T C14 C11 C12 119.089 2.02 -Q0T C14 C11 C10 119.688 1.50 -Q0T C12 C11 C10 121.223 1.50 -Q0T C11 C12 N13 177.968 1.50 -Q0T N15 C14 N16 117.497 1.55 -Q0T N15 C14 C11 121.732 1.50 -Q0T N16 C14 C11 120.771 1.50 -Q0T C14 N15 H10 119.860 1.50 -Q0T C14 N15 H11 119.860 1.50 -Q0T H10 N15 H11 120.280 1.85 -Q0T C14 N16 C17 116.429 1.50 -Q0T C17 N18 C10 117.992 1.51 -Q0T C09 C19 N20 109.837 1.50 -Q0T C09 C19 H12 126.567 3.00 -Q0T N20 C19 H12 123.596 2.33 -Q0T C19 N20 N07 105.048 1.50 +Q0T C11 C10 N18 120.291 1.50 +Q0T C11 C10 C09 125.017 3.00 +Q0T N18 C10 C09 114.692 1.50 +Q0T N16 C17 N18 125.609 1.50 +Q0T N16 C17 H1 117.113 2.55 +Q0T N18 C17 H1 117.279 1.50 +Q0T O01 C02 C06 125.039 1.50 +Q0T O01 C02 O03 125.095 1.50 +Q0T C06 C02 O03 109.867 1.50 +Q0T C02 O03 C04 116.410 1.50 +Q0T C05 C04 O03 108.543 3.00 +Q0T C05 C04 H2 109.945 1.68 +Q0T C05 C04 H3 109.945 1.68 +Q0T O03 C04 H2 109.795 1.50 +Q0T O03 C04 H3 109.795 1.50 +Q0T H2 C04 H3 108.417 1.56 +Q0T C04 C05 H4 109.499 1.50 +Q0T C04 C05 H5 109.499 1.50 +Q0T C04 C05 H6 109.499 1.50 +Q0T H4 C05 H5 109.425 1.50 +Q0T H4 C05 H6 109.425 1.50 +Q0T H5 C05 H6 109.425 1.50 +Q0T N07 C06 C02 111.899 1.50 +Q0T N07 C06 H7 109.462 1.50 +Q0T N07 C06 H8 109.462 1.50 +Q0T C02 C06 H7 109.041 1.50 +Q0T C02 C06 H8 109.041 1.50 +Q0T H7 C06 H8 108.257 3.00 +Q0T C08 N07 N20 110.725 1.50 +Q0T C08 N07 C06 129.089 1.50 +Q0T N20 N07 C06 120.186 1.50 +Q0T C09 C08 N07 107.415 1.50 +Q0T C09 C08 H9 126.218 1.66 +Q0T N07 C08 H9 126.367 3.00 +Q0T C10 C09 C19 126.245 1.50 +Q0T C10 C09 C08 125.999 3.00 +Q0T C19 C09 C08 107.755 3.00 +Q0T C14 C11 C12 119.000 3.00 +Q0T C14 C11 C10 119.960 2.35 +Q0T C12 C11 C10 121.039 1.50 +Q0T C11 C12 N13 180.000 3.00 +Q0T N15 C14 N16 117.502 2.17 +Q0T N15 C14 C11 121.617 1.50 +Q0T N16 C14 C11 120.881 1.50 +Q0T C14 N15 H10 119.897 3.00 +Q0T C14 N15 H11 119.897 3.00 +Q0T H10 N15 H11 120.206 3.00 +Q0T C14 N16 C17 116.760 1.50 +Q0T C17 N18 C10 116.499 1.50 +Q0T C09 C19 N20 109.332 3.00 +Q0T C09 C19 H12 125.326 1.50 +Q0T N20 C19 H12 125.342 1.50 +Q0T C19 N20 N07 104.773 1.50 loop_ _chem_comp_tor.comp_id @@ -167,25 +205,24 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -Q0T sp2_sp2_5 C19 C09 C10 C11 180.000 5.0 2 -Q0T const_16 N18 C10 C11 C12 180.000 10.0 2 -Q0T const_29 C11 C10 N18 C17 0.000 10.0 2 -Q0T const_11 C10 C09 C19 N20 180.000 10.0 2 -Q0T other_tor_1 N13 C12 C11 C14 90.000 10.0 1 -Q0T const_22 C12 C11 C14 N15 0.000 10.0 2 -Q0T sp2_sp2_3 N16 C14 N15 H10 0.000 5.0 2 -Q0T const_24 N15 C14 N16 C17 180.000 10.0 2 -Q0T const_13 C09 C19 N20 N07 0.000 10.0 2 -Q0T const_25 N18 C17 N16 C14 0.000 10.0 2 -Q0T const_27 N16 C17 N18 C10 0.000 10.0 2 -Q0T sp2_sp2_9 O01 C02 O03 C04 180.000 5.0 2 -Q0T sp2_sp3_8 O01 C02 C06 N07 120.000 10.0 6 -Q0T sp3_sp3_10 C05 C04 O03 C02 180.000 10.0 3 -Q0T sp3_sp3_1 O03 C04 C05 H4 180.000 10.0 3 -Q0T sp2_sp3_2 C08 N07 C06 C02 -90.000 10.0 6 -Q0T const_32 C06 N07 N20 C19 180.000 10.0 2 -Q0T const_sp2_sp2_2 C09 C08 N07 C06 180.000 5.0 2 -Q0T const_sp2_sp2_6 N07 C08 C09 C10 180.000 5.0 2 +Q0T sp2_sp2_1 C19 C09 C10 C11 180.000 5.0 2 +Q0T const_0 N18 C10 C11 C12 180.000 0.0 1 +Q0T const_1 C11 C10 N18 C17 0.000 0.0 1 +Q0T const_2 C10 C09 C19 N20 180.000 0.0 1 +Q0T const_3 C12 C11 C14 N15 0.000 0.0 1 +Q0T sp2_sp2_2 N16 C14 N15 H10 0.000 5.0 2 +Q0T const_4 N15 C14 N16 C17 180.000 0.0 1 +Q0T const_5 C09 C19 N20 N07 0.000 0.0 1 +Q0T const_6 N18 C17 N16 C14 0.000 0.0 1 +Q0T const_7 N16 C17 N18 C10 0.000 0.0 1 +Q0T sp2_sp2_3 O01 C02 O03 C04 180.000 5.0 2 +Q0T sp2_sp3_1 O01 C02 C06 N07 120.000 20.0 6 +Q0T sp2_sp3_2 C05 C04 O03 C02 180.000 20.0 3 +Q0T sp3_sp3_1 O03 C04 C05 H4 180.000 10.0 3 +Q0T sp2_sp3_3 C08 N07 C06 C02 -90.000 20.0 6 +Q0T const_8 C06 N07 N20 C19 180.000 0.0 1 +Q0T const_9 C09 C08 N07 C06 180.000 0.0 1 +Q0T const_10 N07 C08 C09 C10 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -198,7 +235,7 @@ Q0T plan-1 C11 0.020 Q0T plan-1 C12 0.020 Q0T plan-1 C14 0.020 Q0T plan-1 C17 0.020 -Q0T plan-1 H1 0.020 +Q0T plan-1 H1 0.020 Q0T plan-1 N15 0.020 Q0T plan-1 N16 0.020 Q0T plan-1 N18 0.020 @@ -208,7 +245,7 @@ Q0T plan-2 C09 0.020 Q0T plan-2 C10 0.020 Q0T plan-2 C19 0.020 Q0T plan-2 H12 0.020 -Q0T plan-2 H9 0.020 +Q0T plan-2 H9 0.020 Q0T plan-2 N07 0.020 Q0T plan-2 N20 0.020 Q0T plan-3 C02 0.020 @@ -220,25 +257,42 @@ Q0T plan-4 H10 0.020 Q0T plan-4 H11 0.020 Q0T plan-4 N15 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +Q0T ring-1 C10 YES +Q0T ring-1 C17 YES +Q0T ring-1 C11 YES +Q0T ring-1 C14 YES +Q0T ring-1 N16 YES +Q0T ring-1 N18 YES +Q0T ring-2 N07 YES +Q0T ring-2 C08 YES +Q0T ring-2 C09 YES +Q0T ring-2 C19 YES +Q0T ring-2 N20 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -Q0T InChI InChI 1.03 InChI=1S/C12H12N6O2/c1-2-20-10(19)6-18-5-8(4-17-18)11-9(3-13)12(14)16-7-15-11/h4-5,7H,2,6H2,1H3,(H2,14,15,16) -Q0T InChIKey InChI 1.03 PNBCCOMJHGKSBL-UHFFFAOYSA-N -Q0T SMILES_CANONICAL CACTVS 3.385 CCOC(=O)Cn1cc(cn1)c2ncnc(N)c2C#N -Q0T SMILES CACTVS 3.385 CCOC(=O)Cn1cc(cn1)c2ncnc(N)c2C#N -Q0T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CCOC(=O)Cn1cc(cn1)c2c(c(ncn2)N)C#N -Q0T SMILES "OpenEye OEToolkits" 2.0.7 CCOC(=O)Cn1cc(cn1)c2c(c(ncn2)N)C#N +Q0T InChI InChI 1.03 "InChI=1S/C12H12N6O2/c1-2-20-10(19)6-18-5-8(4-17-18)11-9(3-13)12(14)16-7-15-11/h4-5,7H,2,6H2,1H3,(H2,14,15,16)" +Q0T InChIKey InChI 1.03 PNBCCOMJHGKSBL-UHFFFAOYSA-N +Q0T SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)Cn1cc(cn1)c2ncnc(N)c2C#N" +Q0T SMILES CACTVS 3.385 "CCOC(=O)Cn1cc(cn1)c2ncnc(N)c2C#N" +Q0T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOC(=O)Cn1cc(cn1)c2c(c(ncn2)N)C#N" +Q0T SMILES "OpenEye OEToolkits" 2.0.7 "CCOC(=O)Cn1cc(cn1)c2c(c(ncn2)N)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -Q0T acedrg 243 "dictionary generator" -Q0T acedrg_database 11 "data source" -Q0T rdkit 2017.03.2 "Chemoinformatics tool" -Q0T refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +Q0T acedrg 326 "dictionary generator" +Q0T acedrg_database 12 "data source" +Q0T rdkit 2023.03.3 "Chemoinformatics tool" +Q0T servalcat 0.4.120 'optimization tool' diff --git a/q/Q0W.cif b/q/Q0W.cif index 95037a554..6e9e4cbd8 100644 --- a/q/Q0W.cif +++ b/q/Q0W.cif @@ -7,82 +7,114 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -Q0W Q0W 4-azanyl-6-(1-ethylpyrazol-4-yl)pyrimidine-5-carbonitrile NON-POLYMER 26 16 . +Q0W Q0W "4-azanyl-6-(1-ethylpyrazol-4-yl)pyrimidine-5-carbonitrile" NON-POLYMER 26 16 . data_comp_Q0W loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -Q0W C10 C CR6 0 19.231 14.156 31.058 -Q0W C15 C CR15 0 19.709 15.865 35.592 -Q0W C01 C CH3 0 23.498 14.221 37.337 -Q0W C02 C CH2 0 22.034 14.147 37.626 -Q0W N03 N NR5 0 21.223 14.667 36.525 -Q0W C04 C CR15 0 21.278 14.345 35.225 -Q0W C05 C CR5 0 20.313 15.095 34.584 -Q0W C06 C CR6 0 19.978 15.111 33.159 -Q0W C07 C CR6 0 19.517 13.994 32.438 -Q0W C08 C CSP 0 19.333 12.711 33.060 -Q0W N09 N NSP 0 19.195 11.667 33.521 -Q0W N11 N NRD6 0 19.398 15.349 30.463 -Q0W C12 C CR16 0 19.838 16.357 31.218 -Q0W N13 N NRD6 0 20.131 16.291 32.521 -Q0W N14 N NH2 0 18.787 13.143 30.295 -Q0W N16 N NRD5 0 20.266 15.596 36.762 -Q0W H1 H H 0 19.008 16.487 35.480 -Q0W H2 H H 0 23.995 13.972 38.135 -Q0W H3 H H 0 23.729 15.129 37.077 -Q0W H4 H H 0 23.713 13.608 36.612 -Q0W H5 H H 0 21.844 14.657 38.432 -Q0W H6 H H 0 21.788 13.221 37.789 -Q0W H7 H H 0 21.860 13.724 34.821 -Q0W H8 H H 0 19.954 17.194 30.793 -Q0W H9 H H 0 17.962 13.148 30.000 -Q0W H10 H H 0 19.325 12.480 30.094 +Q0W C10 C1 C CR6 0 19.228 14.067 31.021 +Q0W C15 C2 C CR15 0 20.504 16.178 35.361 +Q0W C01 C3 C CH3 0 23.184 13.798 37.765 +Q0W C02 C4 C CH2 0 21.682 13.882 37.779 +Q0W N03 N1 N NH0 0 21.162 14.546 36.577 +Q0W C04 C5 C CR15 0 20.812 13.997 35.407 +Q0W C05 C6 C CR5 0 20.372 15.021 34.564 +Q0W C06 C7 C CR6 0 19.881 14.979 33.184 +Q0W C07 C8 C CR6 0 19.729 13.862 32.332 +Q0W C08 C9 C CSP 0 20.062 12.528 32.740 +Q0W N09 N2 N NSP 0 20.324 11.459 33.051 +Q0W N11 N3 N N20 0 18.905 15.306 30.602 +Q0W C12 C10 C CR16 0 19.077 16.299 31.465 +Q0W N13 N4 N N20 0 19.541 16.198 32.713 +Q0W N14 N5 N NH2 0 19.050 13.067 30.140 +Q0W N16 N6 N N20 0 20.976 15.886 36.564 +Q0W H1 H1 H H 0 20.286 17.049 35.079 +Q0W H2 H2 H H 0 23.491 13.353 38.573 +Q0W H3 H3 H H 0 23.558 14.694 37.726 +Q0W H4 H4 H H 0 23.472 13.292 36.986 +Q0W H5 H5 H H 0 21.308 12.987 37.832 +Q0W H6 H6 H H 0 21.392 14.376 38.565 +Q0W H7 H7 H H 0 20.862 13.089 35.206 +Q0W H8 H8 H H 0 18.848 17.163 31.162 +Q0W H9 H9 H H 0 18.738 13.248 29.341 +Q0W H10 H10 H H 0 19.235 12.236 30.330 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +Q0W C10 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>} +Q0W C15 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +Q0W C01 C(CN[5a]HH)(H)3 +Q0W C02 C(N[5a]C[5a]N[5a])(CH3)(H)2 +Q0W N03 N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH){1|C<3>,1|H<1>} +Q0W C04 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|N<2>} +Q0W C05 C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)2{1|C<2>,1|C<4>,2|C<3>} +Q0W C06 C[6a](C[5a]C[5a]2)(C[6a]C[6a]C)(N[6a]C[6a]){2|N<2>,2|N<3>,3|H<1>} +Q0W C07 C[6a](C[6a]C[5a]N[6a])(C[6a]N[6a]N)(CN){3|C<3>} +Q0W C08 C(C[6a]C[6a]2)(N) +Q0W N09 N(CC[6a]) +Q0W N11 N[6a](C[6a]C[6a]N)(C[6a]N[6a]H){1|C<2>,1|C<3>} +Q0W C12 C[6a](N[6a]C[6a])2(H){1|N<3>,2|C<3>} +Q0W N13 N[6a](C[6a]C[5a]C[6a])(C[6a]N[6a]H){1|C<2>,3|C<3>} +Q0W N14 N(C[6a]C[6a]N[6a])(H)2 +Q0W N16 N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>} +Q0W H1 H(C[5a]C[5a]N[5a]) +Q0W H2 H(CCHH) +Q0W H3 H(CCHH) +Q0W H4 H(CCHH) +Q0W H5 H(CN[5a]CH) +Q0W H6 H(CN[5a]CH) +Q0W H7 H(C[5a]C[5a]N[5a]) +Q0W H8 H(C[6a]N[6a]2) +Q0W H9 H(NC[6a]H) +Q0W H10 H(NC[6a]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -Q0W C10 N14 SINGLE n 1.343 0.0100 1.343 0.0100 -Q0W C10 N11 DOUBLE y 1.339 0.0100 1.339 0.0100 -Q0W N11 C12 SINGLE y 1.329 0.0101 1.329 0.0101 -Q0W C10 C07 SINGLE y 1.415 0.0100 1.415 0.0100 -Q0W C12 N13 DOUBLE y 1.331 0.0102 1.331 0.0102 -Q0W C07 C08 SINGLE n 1.436 0.0100 1.436 0.0100 -Q0W C06 C07 DOUBLE y 1.403 0.0100 1.403 0.0100 -Q0W C06 N13 SINGLE y 1.345 0.0127 1.345 0.0127 -Q0W C08 N09 TRIPLE n 1.149 0.0200 1.149 0.0200 -Q0W C05 C06 SINGLE n 1.462 0.0106 1.462 0.0106 -Q0W C04 C05 DOUBLE y 1.391 0.0200 1.391 0.0200 -Q0W C15 C05 SINGLE y 1.407 0.0109 1.407 0.0109 -Q0W N03 C04 SINGLE y 1.340 0.0100 1.340 0.0100 -Q0W C15 N16 DOUBLE y 1.322 0.0100 1.322 0.0100 -Q0W N03 N16 SINGLE y 1.351 0.0100 1.351 0.0100 -Q0W C02 N03 SINGLE n 1.462 0.0100 1.462 0.0100 -Q0W C01 C02 SINGLE n 1.493 0.0200 1.493 0.0200 -Q0W C15 H1 SINGLE n 1.082 0.0130 0.943 0.0100 -Q0W C01 H2 SINGLE n 1.089 0.0100 0.973 0.0158 -Q0W C01 H3 SINGLE n 1.089 0.0100 0.973 0.0158 -Q0W C01 H4 SINGLE n 1.089 0.0100 0.973 0.0158 -Q0W C02 H5 SINGLE n 1.089 0.0100 0.972 0.0189 -Q0W C02 H6 SINGLE n 1.089 0.0100 0.972 0.0189 -Q0W C04 H7 SINGLE n 1.082 0.0130 0.942 0.0200 -Q0W C12 H8 SINGLE n 1.082 0.0130 0.946 0.0165 -Q0W N14 H9 SINGLE n 1.016 0.0100 0.877 0.0200 -Q0W N14 H10 SINGLE n 1.016 0.0100 0.877 0.0200 +Q0W C10 N14 SINGLE n 1.340 0.0100 1.340 0.0100 +Q0W C10 N11 DOUBLE y 1.349 0.0100 1.349 0.0100 +Q0W N11 C12 SINGLE y 1.328 0.0100 1.328 0.0100 +Q0W C10 C07 SINGLE y 1.416 0.0100 1.416 0.0100 +Q0W C12 N13 DOUBLE y 1.334 0.0100 1.334 0.0100 +Q0W C07 C08 SINGLE n 1.433 0.0100 1.433 0.0100 +Q0W C06 C07 DOUBLE y 1.407 0.0100 1.407 0.0100 +Q0W C06 N13 SINGLE y 1.344 0.0136 1.344 0.0136 +Q0W C08 N09 TRIPLE n 1.143 0.0104 1.143 0.0104 +Q0W C05 C06 SINGLE n 1.456 0.0100 1.456 0.0100 +Q0W C04 C05 DOUBLE y 1.390 0.0200 1.390 0.0200 +Q0W C15 C05 SINGLE y 1.393 0.0199 1.393 0.0199 +Q0W N03 C04 SINGLE y 1.341 0.0100 1.341 0.0100 +Q0W C15 N16 DOUBLE y 1.324 0.0100 1.324 0.0100 +Q0W N03 N16 SINGLE y 1.353 0.0100 1.353 0.0100 +Q0W C02 N03 SINGLE n 1.468 0.0100 1.468 0.0100 +Q0W C01 C02 SINGLE n 1.503 0.0179 1.503 0.0179 +Q0W C15 H1 SINGLE n 1.085 0.0150 0.941 0.0121 +Q0W C01 H2 SINGLE n 1.092 0.0100 0.972 0.0134 +Q0W C01 H3 SINGLE n 1.092 0.0100 0.972 0.0134 +Q0W C01 H4 SINGLE n 1.092 0.0100 0.972 0.0134 +Q0W C02 H5 SINGLE n 1.092 0.0100 0.972 0.0179 +Q0W C02 H6 SINGLE n 1.092 0.0100 0.972 0.0179 +Q0W C04 H7 SINGLE n 1.085 0.0150 0.932 0.0100 +Q0W C12 H8 SINGLE n 1.085 0.0150 0.944 0.0147 +Q0W N14 H9 SINGLE n 1.013 0.0120 0.875 0.0200 +Q0W N14 H10 SINGLE n 1.013 0.0120 0.875 0.0200 loop_ _chem_comp_angle.comp_id @@ -91,49 +123,49 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -Q0W N14 C10 N11 117.497 1.55 -Q0W N14 C10 C07 121.732 1.50 -Q0W N11 C10 C07 120.771 1.50 -Q0W C05 C15 N16 109.837 1.50 -Q0W C05 C15 H1 126.567 3.00 -Q0W N16 C15 H1 123.596 2.33 -Q0W C02 C01 H2 108.362 3.00 -Q0W C02 C01 H3 108.362 3.00 -Q0W C02 C01 H4 108.362 3.00 -Q0W H2 C01 H3 109.442 1.50 -Q0W H2 C01 H4 109.442 1.50 -Q0W H3 C01 H4 109.442 1.50 -Q0W N03 C02 C01 112.058 1.50 -Q0W N03 C02 H5 108.839 1.50 -Q0W N03 C02 H6 108.839 1.50 -Q0W C01 C02 H5 108.970 1.50 -Q0W C01 C02 H6 108.970 1.50 -Q0W H5 C02 H6 107.991 1.50 -Q0W C04 N03 N16 111.029 1.50 -Q0W C04 N03 C02 128.689 1.50 -Q0W N16 N03 C02 120.290 1.50 -Q0W C05 C04 N03 107.587 1.50 -Q0W C05 C04 H7 125.992 1.50 -Q0W N03 C04 H7 126.421 2.21 -Q0W C06 C05 C04 127.117 2.96 -Q0W C06 C05 C15 126.391 1.50 -Q0W C04 C05 C15 106.492 1.50 -Q0W C07 C06 N13 119.850 1.50 -Q0W C07 C06 C05 123.588 1.50 -Q0W N13 C06 C05 116.562 1.50 -Q0W C10 C07 C08 119.089 2.02 -Q0W C10 C07 C06 119.688 1.50 -Q0W C08 C07 C06 121.223 1.50 -Q0W C07 C08 N09 177.968 1.50 -Q0W C10 N11 C12 116.429 1.50 -Q0W N11 C12 N13 125.270 1.50 -Q0W N11 C12 H8 117.327 1.50 -Q0W N13 C12 H8 117.402 1.50 -Q0W C12 N13 C06 117.992 1.51 -Q0W C10 N14 H9 119.860 1.50 -Q0W C10 N14 H10 119.860 1.50 -Q0W H9 N14 H10 120.280 1.85 -Q0W C15 N16 N03 105.048 1.50 +Q0W N14 C10 N11 117.502 2.17 +Q0W N14 C10 C07 121.617 1.50 +Q0W N11 C10 C07 120.881 1.50 +Q0W C05 C15 N16 109.332 3.00 +Q0W C05 C15 H1 125.326 1.50 +Q0W N16 C15 H1 125.342 1.50 +Q0W C02 C01 H2 109.024 3.00 +Q0W C02 C01 H3 109.024 3.00 +Q0W C02 C01 H4 109.024 3.00 +Q0W H2 C01 H3 109.418 1.50 +Q0W H2 C01 H4 109.418 1.50 +Q0W H3 C01 H4 109.418 1.50 +Q0W N03 C02 C01 111.534 1.50 +Q0W N03 C02 H5 108.899 1.50 +Q0W N03 C02 H6 108.899 1.50 +Q0W C01 C02 H5 109.460 1.50 +Q0W C01 C02 H6 109.460 1.50 +Q0W H5 C02 H6 107.775 3.00 +Q0W C04 N03 N16 110.725 1.50 +Q0W C04 N03 C02 128.784 3.00 +Q0W N16 N03 C02 120.491 3.00 +Q0W C05 C04 N03 107.415 1.50 +Q0W C05 C04 H7 126.218 1.66 +Q0W N03 C04 H7 126.367 3.00 +Q0W C06 C05 C04 125.999 3.00 +Q0W C06 C05 C15 126.245 1.50 +Q0W C04 C05 C15 107.755 3.00 +Q0W C07 C06 N13 120.291 1.50 +Q0W C07 C06 C05 125.017 3.00 +Q0W N13 C06 C05 114.692 1.50 +Q0W C10 C07 C08 119.000 3.00 +Q0W C10 C07 C06 119.960 2.35 +Q0W C08 C07 C06 121.039 1.50 +Q0W C07 C08 N09 180.000 3.00 +Q0W C10 N11 C12 116.760 1.50 +Q0W N11 C12 N13 125.609 1.50 +Q0W N11 C12 H8 117.113 2.55 +Q0W N13 C12 H8 117.279 1.50 +Q0W C12 N13 C06 116.499 1.50 +Q0W C10 N14 H9 119.897 3.00 +Q0W C10 N14 H10 119.897 3.00 +Q0W H9 N14 H10 120.206 3.00 +Q0W C15 N16 N03 104.773 1.50 loop_ _chem_comp_tor.comp_id @@ -145,22 +177,21 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -Q0W const_16 N14 C10 N11 C12 180.000 10.0 2 -Q0W sp2_sp2_3 N11 C10 N14 H9 0.000 5.0 2 -Q0W const_30 C08 C07 C10 N14 0.000 10.0 2 -Q0W const_17 N13 C12 N11 C10 0.000 10.0 2 -Q0W const_19 N11 C12 N13 C06 0.000 10.0 2 -Q0W const_31 C05 C15 N16 N03 0.000 10.0 2 -Q0W const_sp2_sp2_3 C06 C05 C15 N16 180.000 5.0 2 -Q0W sp3_sp3_1 H2 C01 C02 N03 180.000 10.0 3 -Q0W sp2_sp3_2 C04 N03 C02 C01 -90.000 10.0 6 -Q0W const_14 C02 N03 N16 C15 180.000 10.0 2 -Q0W const_10 C05 C04 N03 C02 180.000 10.0 2 -Q0W const_sp2_sp2_6 N03 C04 C05 C06 180.000 5.0 2 -Q0W sp2_sp2_5 C04 C05 C06 C07 180.000 5.0 2 -Q0W const_21 C07 C06 N13 C12 0.000 10.0 2 -Q0W const_24 N13 C06 C07 C08 180.000 10.0 2 -Q0W other_tor_1 N09 C08 C07 C10 90.000 10.0 1 +Q0W const_0 N14 C10 N11 C12 180.000 0.0 1 +Q0W sp2_sp2_1 N11 C10 N14 H9 0.000 5.0 2 +Q0W const_1 C08 C07 C10 N14 0.000 0.0 1 +Q0W const_2 N13 C12 N11 C10 0.000 0.0 1 +Q0W const_3 N11 C12 N13 C06 0.000 0.0 1 +Q0W const_4 C05 C15 N16 N03 0.000 0.0 1 +Q0W const_5 C06 C05 C15 N16 180.000 0.0 1 +Q0W sp3_sp3_1 H2 C01 C02 N03 180.000 10.0 3 +Q0W sp2_sp3_1 C04 N03 C02 C01 -90.000 20.0 6 +Q0W const_6 C02 N03 N16 C15 180.000 0.0 1 +Q0W const_7 C05 C04 N03 C02 180.000 0.0 1 +Q0W const_8 N03 C04 C05 C06 180.000 0.0 1 +Q0W sp2_sp2_2 C04 C05 C06 C07 180.000 5.0 2 +Q0W const_9 C07 C06 N13 C12 0.000 0.0 1 +Q0W const_10 N13 C06 C07 C08 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -173,7 +204,7 @@ Q0W plan-1 C07 0.020 Q0W plan-1 C08 0.020 Q0W plan-1 C10 0.020 Q0W plan-1 C12 0.020 -Q0W plan-1 H8 0.020 +Q0W plan-1 H8 0.020 Q0W plan-1 N11 0.020 Q0W plan-1 N13 0.020 Q0W plan-1 N14 0.020 @@ -182,34 +213,51 @@ Q0W plan-2 C04 0.020 Q0W plan-2 C05 0.020 Q0W plan-2 C06 0.020 Q0W plan-2 C15 0.020 -Q0W plan-2 H1 0.020 -Q0W plan-2 H7 0.020 +Q0W plan-2 H1 0.020 +Q0W plan-2 H7 0.020 Q0W plan-2 N03 0.020 Q0W plan-2 N16 0.020 Q0W plan-3 C10 0.020 Q0W plan-3 H10 0.020 -Q0W plan-3 H9 0.020 +Q0W plan-3 H9 0.020 Q0W plan-3 N14 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +Q0W ring-1 C10 YES +Q0W ring-1 C06 YES +Q0W ring-1 C07 YES +Q0W ring-1 N11 YES +Q0W ring-1 C12 YES +Q0W ring-1 N13 YES +Q0W ring-2 C15 YES +Q0W ring-2 N03 YES +Q0W ring-2 C04 YES +Q0W ring-2 C05 YES +Q0W ring-2 N16 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -Q0W InChI InChI 1.03 InChI=1S/C10H10N6/c1-2-16-5-7(4-15-16)9-8(3-11)10(12)14-6-13-9/h4-6H,2H2,1H3,(H2,12,13,14) -Q0W InChIKey InChI 1.03 UXGKYAIKFHQQGH-UHFFFAOYSA-N -Q0W SMILES_CANONICAL CACTVS 3.385 CCn1cc(cn1)c2ncnc(N)c2C#N -Q0W SMILES CACTVS 3.385 CCn1cc(cn1)c2ncnc(N)c2C#N -Q0W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CCn1cc(cn1)c2c(c(ncn2)N)C#N -Q0W SMILES "OpenEye OEToolkits" 2.0.7 CCn1cc(cn1)c2c(c(ncn2)N)C#N +Q0W InChI InChI 1.03 "InChI=1S/C10H10N6/c1-2-16-5-7(4-15-16)9-8(3-11)10(12)14-6-13-9/h4-6H,2H2,1H3,(H2,12,13,14)" +Q0W InChIKey InChI 1.03 UXGKYAIKFHQQGH-UHFFFAOYSA-N +Q0W SMILES_CANONICAL CACTVS 3.385 "CCn1cc(cn1)c2ncnc(N)c2C#N" +Q0W SMILES CACTVS 3.385 "CCn1cc(cn1)c2ncnc(N)c2C#N" +Q0W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCn1cc(cn1)c2c(c(ncn2)N)C#N" +Q0W SMILES "OpenEye OEToolkits" 2.0.7 "CCn1cc(cn1)c2c(c(ncn2)N)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -Q0W acedrg 243 "dictionary generator" -Q0W acedrg_database 11 "data source" -Q0W rdkit 2017.03.2 "Chemoinformatics tool" -Q0W refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +Q0W acedrg 326 "dictionary generator" +Q0W acedrg_database 12 "data source" +Q0W rdkit 2023.03.3 "Chemoinformatics tool" +Q0W servalcat 0.4.120 'optimization tool' diff --git a/q/Q1G.cif b/q/Q1G.cif index 1f48ac448..ab39d753e 100644 --- a/q/Q1G.cif +++ b/q/Q1G.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,111 +7,158 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -Q1G Q1G 5-bromo-N-[5-(1-cyanocyclobutyl)-2-hydroxyphenyl]-2-hydroxybenzene-1-sulfonamide NON-POLYMER 40 25 . -# +Q1G Q1G "5-bromo-N-[5-(1-cyanocyclobutyl)-2-hydroxyphenyl]-2-hydroxybenzene-1-sulfonamide" NON-POLYMER 40 25 . + data_comp_Q1G -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -Q1G C06 C CR6 0 -0.014 -19.681 -1.724 -Q1G C18 C CT 0 1.345 -24.526 -0.980 -Q1G C17 C CR6 0 2.098 -23.280 -0.555 -Q1G C16 C CR16 0 2.065 -22.128 -1.338 -Q1G C19 C CH2 0 1.315 -24.892 -2.478 -Q1G C20 C CH2 0 1.728 -26.327 -2.137 -Q1G C21 C CH2 0 1.999 -25.897 -0.692 -Q1G C22 C CSP 0 0.002 -24.425 -0.386 -Q1G C24 C CR16 0 2.825 -23.249 0.634 -Q1G C11 C CR16 0 -1.425 -19.691 0.242 -Q1G C02 C CR6 0 3.480 -20.957 0.248 -Q1G C03 C CR6 0 2.743 -20.964 -0.946 -Q1G C12 C CR6 0 -0.258 -19.275 -0.394 -Q1G O01 O OH1 0 4.162 -19.833 0.654 -Q1G N04 N NH1 0 2.728 -19.776 -1.740 -Q1G S05 S S3 0 1.455 -19.179 -2.564 -Q1G C07 C CR16 0 -0.953 -20.501 -2.377 -Q1G C08 C CR6 0 -2.100 -20.895 -1.716 -Q1G BR9 BR BR 0 -3.362 -21.998 -2.608 -Q1G C10 C CR16 0 -2.338 -20.494 -0.415 -Q1G O13 O OH1 0 0.637 -18.475 0.278 -Q1G O14 O O 0 1.546 -17.755 -2.472 -Q1G O15 O O 0 1.485 -19.800 -3.852 -Q1G N23 N NSP 0 -1.067 -24.354 0.031 -Q1G C25 C CR16 0 3.512 -22.110 1.034 -Q1G H1 H H 0 1.571 -22.130 -2.141 -Q1G H2 H H 0 0.426 -24.822 -2.885 -Q1G H3 H H 0 1.974 -24.411 -3.021 -Q1G H4 H H 0 2.526 -26.633 -2.614 -Q1G H5 H H 0 1.004 -26.980 -2.227 -Q1G H6 H H 0 1.522 -26.433 -0.023 -Q1G H7 H H 0 2.951 -25.848 -0.468 -Q1G H8 H H 0 2.860 -24.015 1.179 -Q1G H9 H H 0 -1.595 -19.422 1.128 -Q1G H10 H H 0 4.816 -19.898 1.211 -Q1G H11 H H 0 3.460 -19.323 -1.796 -Q1G H12 H H 0 -0.804 -20.779 -3.258 -Q1G H13 H H 0 -3.120 -20.767 0.024 -Q1G H14 H H 0 0.481 -18.225 1.088 -Q1G H15 H H 0 4.003 -22.112 1.843 +Q1G C06 C1 C CR6 0 -0.163 -19.639 -1.716 +Q1G C18 C2 C CT 0 1.527 -24.544 -0.941 +Q1G C17 C3 C CR6 0 2.353 -23.326 -0.540 +Q1G C16 C4 C CR16 0 2.066 -22.099 -1.144 +Q1G C19 C5 C CH2 0 1.483 -24.919 -2.461 +Q1G C20 C6 C CH2 0 2.337 -26.160 -2.167 +Q1G C21 C7 C CH2 0 2.029 -26.010 -0.670 +Q1G C22 C8 C CSP 0 0.160 -24.456 -0.407 +Q1G C24 C9 C CR16 0 3.349 -23.331 0.440 +Q1G C11 C10 C CR16 0 -1.613 -19.558 0.204 +Q1G C02 C11 C CR6 0 3.768 -20.975 0.148 +Q1G C03 C12 C CR6 0 2.766 -20.933 -0.831 +Q1G C12 C13 C CR6 0 -0.412 -19.211 -0.409 +Q1G O01 O1 O OH1 0 4.418 -19.816 0.428 +Q1G N04 N1 N NH1 0 2.514 -19.656 -1.431 +Q1G S05 S1 S S3 0 1.361 -19.215 -2.498 +Q1G C07 C14 C CR16 0 -1.100 -20.415 -2.381 +Q1G C08 C15 C CR6 0 -2.282 -20.745 -1.750 +Q1G BR9 BR1 BR BR 0 -3.567 -21.798 -2.669 +Q1G C10 C16 C CR16 0 -2.544 -20.324 -0.466 +Q1G O13 O2 O OH1 0 0.537 -18.458 0.211 +Q1G O14 O3 O O 0 1.422 -17.791 -2.606 +Q1G O15 O4 O O 0 1.560 -20.015 -3.667 +Q1G N23 N2 N NSP 0 -0.896 -24.389 0.006 +Q1G C25 C17 C CR16 0 4.052 -22.186 0.772 +Q1G H1 H1 H H 0 1.399 -22.066 -1.793 +Q1G H2 H2 H H 0 0.585 -25.132 -2.801 +Q1G H3 H3 H H 0 1.928 -24.273 -3.048 +Q1G H4 H4 H H 0 3.285 -26.050 -2.390 +Q1G H5 H5 H H 0 1.985 -26.985 -2.562 +Q1G H6 H6 H H 0 2.826 -26.081 -0.106 +Q1G H7 H7 H H 0 1.332 -26.626 -0.352 +Q1G H8 H8 H H 0 3.564 -24.131 0.878 +Q1G H9 H9 H H 0 -1.791 -19.268 1.083 +Q1G H10 H10 H H 0 5.019 -19.908 1.036 +Q1G H11 H11 H H 0 3.034 -19.010 -1.215 +Q1G H12 H12 H H 0 -0.935 -20.711 -3.261 +Q1G H13 H13 H H 0 -3.354 -20.555 -0.047 +Q1G H14 H14 H H 0 0.324 -18.227 1.012 +Q1G H15 H15 H H 0 4.731 -22.224 1.431 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +Q1G C06 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SNOO){1|Br<1>,1|C<3>,1|H<1>} +Q1G C18 C[4](C[6a]C[6a]2)(C[4]C[4]HH)2(CN){2|C<3>,4|H<1>} +Q1G C17 C[6a](C[6a]C[6a]H)2(C[4]C[4]2C){1|C<3>,1|C<4>,1|N<3>,5|H<1>} +Q1G C16 C[6a](C[6a]C[6a]C[4])(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>,1|O<2>,2|C<4>} +Q1G C19 C[4](C[4]C[6a]C[4]C)(C[4]C[4]HH)(H)2{2|C<3>,2|H<1>} +Q1G C20 C[4](C[4]C[4]HH)2(H)2{1|C<2>,1|C<3>} +Q1G C21 C[4](C[4]C[6a]C[4]C)(C[4]C[4]HH)(H)2{2|C<3>,2|H<1>} +Q1G C22 C(C[4]C[6a]C[4]2)(N) +Q1G C24 C[6a](C[6a]C[6a]C[4])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>,1|O<2>,2|C<4>} +Q1G C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|Br<1>,1|C<3>,1|S<4>} +Q1G C02 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(OH){1|C<3>,2|H<1>} +Q1G C03 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NHS){1|C<3>,1|C<4>,1|H<1>} +Q1G C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OH){1|C<3>,2|H<1>} +Q1G O01 O(C[6a]C[6a]2)(H) +Q1G N04 N(C[6a]C[6a]2)(SC[6a]OO)(H) +Q1G S05 S(C[6a]C[6a]2)(NC[6a]H)(O)2 +Q1G C07 C[6a](C[6a]C[6a]Br)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>} +Q1G C08 C[6a](C[6a]C[6a]H)2(Br){1|C<3>,1|H<1>,1|S<4>} +Q1G BR9 Br(C[6a]C[6a]2) +Q1G C10 C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +Q1G O13 O(C[6a]C[6a]2)(H) +Q1G O14 O(SC[6a]NO) +Q1G O15 O(SC[6a]NO) +Q1G N23 N(CC[4]) +Q1G C25 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|N<3>} +Q1G H1 H(C[6a]C[6a]2) +Q1G H2 H(C[4]C[4]2H) +Q1G H3 H(C[4]C[4]2H) +Q1G H4 H(C[4]C[4]2H) +Q1G H5 H(C[4]C[4]2H) +Q1G H6 H(C[4]C[4]2H) +Q1G H7 H(C[4]C[4]2H) +Q1G H8 H(C[6a]C[6a]2) +Q1G H9 H(C[6a]C[6a]2) +Q1G H10 H(OC[6a]) +Q1G H11 H(NC[6a]S) +Q1G H12 H(C[6a]C[6a]2) +Q1G H13 H(C[6a]C[6a]2) +Q1G H14 H(OC[6a]) +Q1G H15 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -Q1G C19 C20 SINGLE n 1.534 0.0176 1.534 0.0176 -Q1G C18 C19 SINGLE n 1.539 0.0184 1.539 0.0184 -Q1G C20 C21 SINGLE n 1.534 0.0176 1.534 0.0176 -Q1G S05 O15 DOUBLE n 1.430 0.0100 1.430 0.0100 -Q1G S05 O14 DOUBLE n 1.430 0.0100 1.430 0.0100 -Q1G N04 S05 SINGLE n 1.627 0.0106 1.627 0.0106 -Q1G C06 S05 SINGLE n 1.761 0.0110 1.761 0.0110 -Q1G C18 C21 SINGLE n 1.539 0.0184 1.539 0.0184 -Q1G C18 C22 SINGLE n 1.472 0.0100 1.472 0.0100 -Q1G C18 C17 SINGLE n 1.512 0.0113 1.512 0.0113 -Q1G C17 C16 DOUBLE y 1.387 0.0107 1.387 0.0107 -Q1G C16 C03 SINGLE y 1.396 0.0125 1.396 0.0125 -Q1G C22 N23 TRIPLE n 1.149 0.0200 1.149 0.0200 -Q1G C03 N04 SINGLE n 1.426 0.0100 1.426 0.0100 -Q1G C17 C24 SINGLE y 1.387 0.0107 1.387 0.0107 -Q1G C06 C07 DOUBLE y 1.398 0.0166 1.398 0.0166 -Q1G C07 C08 SINGLE y 1.379 0.0100 1.379 0.0100 -Q1G C06 C12 SINGLE y 1.407 0.0102 1.407 0.0102 -Q1G C02 C03 DOUBLE y 1.400 0.0100 1.400 0.0100 -Q1G C08 BR9 SINGLE n 1.899 0.0100 1.899 0.0100 -Q1G C08 C10 DOUBLE y 1.377 0.0121 1.377 0.0121 -Q1G C12 O13 SINGLE n 1.374 0.0155 1.374 0.0155 -Q1G C11 C12 DOUBLE y 1.387 0.0100 1.387 0.0100 -Q1G C24 C25 DOUBLE y 1.385 0.0100 1.385 0.0100 -Q1G C02 C25 SINGLE y 1.392 0.0109 1.392 0.0109 -Q1G C02 O01 SINGLE n 1.374 0.0155 1.374 0.0155 -Q1G C11 C10 SINGLE y 1.375 0.0117 1.375 0.0117 -Q1G C16 H1 SINGLE n 1.082 0.0130 0.943 0.0168 -Q1G C19 H2 SINGLE n 1.089 0.0100 0.980 0.0172 -Q1G C19 H3 SINGLE n 1.089 0.0100 0.980 0.0172 -Q1G C20 H4 SINGLE n 1.089 0.0100 0.979 0.0141 -Q1G C20 H5 SINGLE n 1.089 0.0100 0.979 0.0141 -Q1G C21 H6 SINGLE n 1.089 0.0100 0.980 0.0172 -Q1G C21 H7 SINGLE n 1.089 0.0100 0.980 0.0172 -Q1G C24 H8 SINGLE n 1.082 0.0130 0.941 0.0163 -Q1G C11 H9 SINGLE n 1.082 0.0130 0.942 0.0170 -Q1G O01 H10 SINGLE n 0.966 0.0059 0.861 0.0200 -Q1G N04 H11 SINGLE n 1.016 0.0100 0.863 0.0160 -Q1G C07 H12 SINGLE n 1.082 0.0130 0.937 0.0200 -Q1G C10 H13 SINGLE n 1.082 0.0130 0.937 0.0101 -Q1G O13 H14 SINGLE n 0.966 0.0059 0.861 0.0200 -Q1G C25 H15 SINGLE n 1.082 0.0130 0.947 0.0200 +Q1G C19 C20 SINGLE n 1.536 0.0186 1.536 0.0186 +Q1G C18 C19 SINGLE n 1.542 0.0197 1.542 0.0197 +Q1G C20 C21 SINGLE n 1.536 0.0186 1.536 0.0186 +Q1G S05 O15 DOUBLE n 1.430 0.0100 1.430 0.0100 +Q1G S05 O14 DOUBLE n 1.430 0.0100 1.430 0.0100 +Q1G N04 S05 SINGLE n 1.628 0.0112 1.628 0.0112 +Q1G C06 S05 SINGLE n 1.762 0.0100 1.762 0.0100 +Q1G C18 C21 SINGLE n 1.542 0.0197 1.542 0.0197 +Q1G C18 C22 SINGLE n 1.468 0.0145 1.468 0.0145 +Q1G C18 C17 SINGLE n 1.513 0.0100 1.513 0.0100 +Q1G C17 C16 DOUBLE y 1.389 0.0133 1.389 0.0133 +Q1G C16 C03 SINGLE y 1.392 0.0117 1.392 0.0117 +Q1G C22 N23 TRIPLE n 1.136 0.0200 1.136 0.0200 +Q1G C03 N04 SINGLE n 1.427 0.0100 1.427 0.0100 +Q1G C17 C24 SINGLE y 1.389 0.0122 1.389 0.0122 +Q1G C06 C07 DOUBLE y 1.387 0.0100 1.387 0.0100 +Q1G C07 C08 SINGLE y 1.382 0.0100 1.382 0.0100 +Q1G C06 C12 SINGLE y 1.397 0.0100 1.397 0.0100 +Q1G C02 C03 DOUBLE y 1.402 0.0100 1.402 0.0100 +Q1G C08 BR9 SINGLE n 1.899 0.0100 1.899 0.0100 +Q1G C08 C10 DOUBLE y 1.377 0.0130 1.377 0.0130 +Q1G C12 O13 SINGLE n 1.358 0.0100 1.358 0.0100 +Q1G C11 C12 DOUBLE y 1.389 0.0100 1.389 0.0100 +Q1G C24 C25 DOUBLE y 1.385 0.0118 1.385 0.0118 +Q1G C02 C25 SINGLE y 1.391 0.0100 1.391 0.0100 +Q1G C02 O01 SINGLE n 1.355 0.0104 1.355 0.0104 +Q1G C11 C10 SINGLE y 1.377 0.0124 1.377 0.0124 +Q1G C16 H1 SINGLE n 1.085 0.0150 0.932 0.0100 +Q1G C19 H2 SINGLE n 1.092 0.0100 0.981 0.0164 +Q1G C19 H3 SINGLE n 1.092 0.0100 0.981 0.0164 +Q1G C20 H4 SINGLE n 1.092 0.0100 0.980 0.0128 +Q1G C20 H5 SINGLE n 1.092 0.0100 0.980 0.0128 +Q1G C21 H6 SINGLE n 1.092 0.0100 0.981 0.0164 +Q1G C21 H7 SINGLE n 1.092 0.0100 0.981 0.0164 +Q1G C24 H8 SINGLE n 1.085 0.0150 0.940 0.0173 +Q1G C11 H9 SINGLE n 1.085 0.0150 0.942 0.0182 +Q1G O01 H10 SINGLE n 0.966 0.0059 0.858 0.0200 +Q1G N04 H11 SINGLE n 1.013 0.0120 0.856 0.0200 +Q1G C07 H12 SINGLE n 1.085 0.0150 0.943 0.0117 +Q1G C10 H13 SINGLE n 1.085 0.0150 0.941 0.0133 +Q1G O13 H14 SINGLE n 0.966 0.0059 0.858 0.0200 +Q1G C25 H15 SINGLE n 1.085 0.0150 0.946 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -120,78 +166,79 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -Q1G S05 C06 C07 119.371 1.50 -Q1G S05 C06 C12 120.480 1.50 -Q1G C07 C06 C12 120.148 1.50 -Q1G C19 C18 C21 89.015 2.00 -Q1G C19 C18 C22 114.276 3.00 -Q1G C19 C18 C17 117.816 3.00 -Q1G C21 C18 C22 114.276 3.00 -Q1G C21 C18 C17 117.816 3.00 -Q1G C22 C18 C17 109.471 3.00 -Q1G C18 C17 C16 120.771 1.85 -Q1G C18 C17 C24 120.780 1.85 -Q1G C16 C17 C24 118.459 1.50 -Q1G C17 C16 C03 120.768 1.50 -Q1G C17 C16 H1 119.391 1.50 -Q1G C03 C16 H1 119.840 1.50 -Q1G C20 C19 C18 89.015 2.00 -Q1G C20 C19 H2 114.223 1.78 -Q1G C20 C19 H3 114.223 1.78 -Q1G C18 C19 H2 114.329 2.60 -Q1G C18 C19 H3 114.329 2.60 -Q1G H2 C19 H3 110.546 1.50 -Q1G C19 C20 C21 89.467 1.50 -Q1G C19 C20 H4 114.223 1.78 -Q1G C19 C20 H5 114.223 1.78 -Q1G C21 C20 H4 114.223 1.78 -Q1G C21 C20 H5 114.223 1.78 -Q1G H4 C20 H5 110.794 1.50 -Q1G C20 C21 C18 89.015 2.00 -Q1G C20 C21 H6 114.223 1.78 -Q1G C20 C21 H7 114.223 1.78 -Q1G C18 C21 H6 114.329 2.60 -Q1G C18 C21 H7 114.329 2.60 -Q1G H6 C21 H7 110.546 1.50 -Q1G C18 C22 N23 177.399 1.50 -Q1G C17 C24 C25 121.146 1.50 -Q1G C17 C24 H8 119.525 1.50 -Q1G C25 C24 H8 119.321 1.50 -Q1G C12 C11 C10 119.818 1.50 -Q1G C12 C11 H9 120.113 1.50 -Q1G C10 C11 H9 120.069 1.50 -Q1G C03 C02 C25 119.151 1.50 -Q1G C03 C02 O01 120.424 3.00 -Q1G C25 C02 O01 120.424 3.00 -Q1G C16 C03 N04 120.918 2.41 -Q1G C16 C03 C02 120.505 1.96 -Q1G N04 C03 C02 118.577 1.57 -Q1G C06 C12 O13 120.398 3.00 -Q1G C06 C12 C11 119.204 1.50 -Q1G O13 C12 C11 120.398 3.00 -Q1G C02 O01 H10 120.000 3.00 -Q1G S05 N04 C03 123.984 2.65 -Q1G S05 N04 H11 117.519 1.95 -Q1G C03 N04 H11 118.497 1.50 -Q1G O15 S05 O14 119.445 1.50 -Q1G O15 S05 N04 106.760 2.22 -Q1G O15 S05 C06 108.022 1.50 -Q1G O14 S05 N04 106.760 2.22 -Q1G O14 S05 C06 108.022 1.50 -Q1G N04 S05 C06 106.766 1.50 -Q1G C06 C07 C08 120.372 1.50 -Q1G C06 C07 H12 119.758 1.50 -Q1G C08 C07 H12 119.870 1.50 -Q1G C07 C08 BR9 119.461 1.50 -Q1G C07 C08 C10 120.919 1.50 -Q1G BR9 C08 C10 119.620 1.50 -Q1G C08 C10 C11 119.538 1.50 -Q1G C08 C10 H13 120.366 1.50 -Q1G C11 C10 H13 120.096 1.50 -Q1G C12 O13 H14 120.000 3.00 -Q1G C24 C25 C02 119.979 1.50 -Q1G C24 C25 H15 120.210 1.50 -Q1G C02 C25 H15 119.811 1.50 +Q1G S05 C06 C07 119.510 1.50 +Q1G S05 C06 C12 120.290 1.87 +Q1G C07 C06 C12 120.200 1.50 +Q1G C19 C18 C21 88.538 1.50 +Q1G C19 C18 C22 115.325 3.00 +Q1G C19 C18 C17 117.324 3.00 +Q1G C21 C18 C22 115.325 3.00 +Q1G C21 C18 C17 117.324 3.00 +Q1G C22 C18 C17 113.813 1.50 +Q1G C18 C17 C16 120.768 2.86 +Q1G C18 C17 C24 120.768 2.86 +Q1G C16 C17 C24 118.465 1.50 +Q1G C17 C16 C03 120.889 1.94 +Q1G C17 C16 H1 119.332 1.50 +Q1G C03 C16 H1 119.779 1.50 +Q1G C20 C19 C18 88.428 1.50 +Q1G C20 C19 H2 113.765 1.50 +Q1G C20 C19 H3 113.765 1.50 +Q1G C18 C19 H2 114.177 3.00 +Q1G C18 C19 H3 114.177 3.00 +Q1G H2 C19 H3 111.022 1.50 +Q1G C19 C20 C21 89.190 1.55 +Q1G C19 C20 H4 114.094 1.96 +Q1G C19 C20 H5 114.094 1.96 +Q1G C21 C20 H4 114.094 1.96 +Q1G C21 C20 H5 114.094 1.96 +Q1G H4 C20 H5 110.766 1.50 +Q1G C20 C21 C18 88.428 1.50 +Q1G C20 C21 H6 113.765 1.50 +Q1G C20 C21 H7 113.765 1.50 +Q1G C18 C21 H6 114.177 3.00 +Q1G C18 C21 H7 114.177 3.00 +Q1G H6 C21 H7 111.022 1.50 +Q1G C18 C22 N23 180.000 3.00 +Q1G C17 C24 C25 121.188 1.50 +Q1G C17 C24 H8 119.459 1.50 +Q1G C25 C24 H8 119.353 1.50 +Q1G C12 C11 C10 119.682 1.50 +Q1G C12 C11 H9 120.046 1.50 +Q1G C10 C11 H9 120.272 1.50 +Q1G C03 C02 C25 119.165 2.05 +Q1G C03 C02 O01 119.658 3.00 +Q1G C25 C02 O01 121.177 3.00 +Q1G C16 C03 N04 120.692 3.00 +Q1G C16 C03 C02 120.274 2.52 +Q1G N04 C03 C02 119.034 3.00 +Q1G C06 C12 O13 120.730 3.00 +Q1G C06 C12 C11 118.944 1.50 +Q1G O13 C12 C11 120.325 3.00 +Q1G C02 O01 H10 109.406 3.00 +Q1G S05 N04 C03 125.013 3.00 +Q1G S05 N04 H11 116.065 3.00 +Q1G C03 N04 H11 118.921 3.00 +Q1G O15 S05 O14 119.362 1.50 +Q1G O15 S05 N04 106.816 3.00 +Q1G O15 S05 C06 108.321 2.12 +Q1G O14 S05 N04 106.816 3.00 +Q1G O14 S05 C06 108.321 2.12 +Q1G N04 S05 C06 106.063 2.85 +Q1G C06 C07 C08 120.235 1.50 +Q1G C06 C07 H12 119.834 1.50 +Q1G C08 C07 H12 119.931 1.50 +Q1G C07 C08 BR9 119.182 1.50 +Q1G C07 C08 C10 121.557 1.50 +Q1G BR9 C08 C10 119.261 1.50 +Q1G C08 C10 C11 119.382 1.50 +Q1G C08 C10 H13 120.447 1.50 +Q1G C11 C10 H13 120.171 1.50 +Q1G C12 O13 H14 109.978 3.00 +Q1G C24 C25 C02 120.019 1.50 +Q1G C24 C25 H15 120.146 1.50 +Q1G C02 C25 H15 119.836 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -202,28 +249,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -Q1G const_48 S05 C06 C12 O13 0.000 10.0 2 -Q1G sp2_sp3_7 C07 C06 S05 O15 150.000 10.0 6 -Q1G const_23 S05 C06 C07 C08 180.000 10.0 2 -Q1G const_12 O01 C02 C03 N04 0.000 10.0 2 -Q1G sp2_sp2_7 C03 C02 O01 H10 180.000 5.0 2 -Q1G const_15 O01 C02 C25 C24 180.000 10.0 2 -Q1G sp2_sp2_1 C16 C03 N04 S05 180.000 5.0 2 -Q1G sp2_sp2_5 C06 C12 O13 H14 180.000 5.0 2 -Q1G sp2_sp3_2 C03 N04 S05 O15 120.000 10.0 6 -Q1G const_26 C06 C07 C08 BR9 180.000 10.0 2 -Q1G const_31 BR9 C08 C10 C11 180.000 10.0 2 -Q1G sp2_sp3_13 C16 C17 C18 C22 150.000 10.0 6 -Q1G sp3_sp3_7 C22 C18 C19 C20 180.000 10.0 3 -Q1G sp3_sp3_31 C22 C18 C21 C20 60.000 10.0 3 -Q1G const_sp2_sp2_2 C03 C16 C17 C18 180.000 5.0 2 -Q1G const_43 C18 C17 C24 C25 180.000 10.0 2 -Q1G const_sp2_sp2_7 N04 C03 C16 C17 180.000 5.0 2 -Q1G sp3_sp3_10 C18 C19 C20 C21 -60.000 10.0 3 -Q1G sp3_sp3_19 C19 C20 C21 C18 60.000 10.0 3 -Q1G const_17 C17 C24 C25 C02 0.000 10.0 2 -Q1G const_38 C10 C11 C12 O13 180.000 10.0 2 -Q1G const_33 C08 C10 C11 C12 0.000 10.0 2 +Q1G const_0 S05 C06 C12 O13 0.000 0.0 1 +Q1G sp2_sp3_1 C07 C06 S05 O15 150.000 20.0 6 +Q1G const_1 S05 C06 C07 C08 180.000 0.0 1 +Q1G const_2 O01 C02 C03 N04 0.000 0.0 1 +Q1G sp2_sp2_1 C03 C02 O01 H10 180.000 5.0 2 +Q1G const_3 O01 C02 C25 C24 180.000 0.0 1 +Q1G sp2_sp2_2 C16 C03 N04 S05 180.000 5.0 2 +Q1G sp2_sp2_3 C06 C12 O13 H14 180.000 5.0 2 +Q1G sp2_sp3_2 C03 N04 S05 O15 120.000 20.0 6 +Q1G const_4 C06 C07 C08 BR9 180.000 0.0 1 +Q1G const_5 BR9 C08 C10 C11 180.000 0.0 1 +Q1G sp2_sp3_3 C16 C17 C18 C22 150.000 20.0 6 +Q1G sp3_sp3_1 C22 C18 C19 C20 180.000 10.0 3 +Q1G sp3_sp3_2 C22 C18 C21 C20 60.000 10.0 3 +Q1G const_6 C03 C16 C17 C18 180.000 0.0 1 +Q1G const_7 C18 C17 C24 C25 180.000 0.0 1 +Q1G const_8 N04 C03 C16 C17 180.000 0.0 1 +Q1G sp3_sp3_3 C18 C19 C20 C21 -60.000 10.0 3 +Q1G sp3_sp3_4 C19 C20 C21 C18 60.000 10.0 3 +Q1G const_9 C17 C24 C25 C02 0.000 0.0 1 +Q1G const_10 C10 C11 C12 O13 180.000 0.0 1 +Q1G const_11 C08 C10 C11 C12 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -232,60 +280,85 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -Q1G chir_1 C18 C22 C17 C19 both -Q1G chir_2 S05 O15 O14 N04 both +Q1G chir_1 C18 C22 C17 C19 both +Q1G chir_2 S05 O15 O14 N04 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -Q1G plan-1 BR9 0.020 -Q1G plan-1 C06 0.020 -Q1G plan-1 C07 0.020 -Q1G plan-1 C08 0.020 -Q1G plan-1 C10 0.020 -Q1G plan-1 C11 0.020 -Q1G plan-1 C12 0.020 -Q1G plan-1 H12 0.020 -Q1G plan-1 H13 0.020 -Q1G plan-1 H9 0.020 -Q1G plan-1 O13 0.020 -Q1G plan-1 S05 0.020 -Q1G plan-2 C02 0.020 -Q1G plan-2 C03 0.020 -Q1G plan-2 C16 0.020 -Q1G plan-2 C17 0.020 -Q1G plan-2 C18 0.020 -Q1G plan-2 C24 0.020 -Q1G plan-2 C25 0.020 -Q1G plan-2 H1 0.020 -Q1G plan-2 H15 0.020 -Q1G plan-2 H8 0.020 -Q1G plan-2 N04 0.020 -Q1G plan-2 O01 0.020 -Q1G plan-3 C03 0.020 -Q1G plan-3 H11 0.020 -Q1G plan-3 N04 0.020 -Q1G plan-3 S05 0.020 +Q1G plan-1 BR9 0.020 +Q1G plan-1 C06 0.020 +Q1G plan-1 C07 0.020 +Q1G plan-1 C08 0.020 +Q1G plan-1 C10 0.020 +Q1G plan-1 C11 0.020 +Q1G plan-1 C12 0.020 +Q1G plan-1 H12 0.020 +Q1G plan-1 H13 0.020 +Q1G plan-1 H9 0.020 +Q1G plan-1 O13 0.020 +Q1G plan-1 S05 0.020 +Q1G plan-2 C02 0.020 +Q1G plan-2 C03 0.020 +Q1G plan-2 C16 0.020 +Q1G plan-2 C17 0.020 +Q1G plan-2 C18 0.020 +Q1G plan-2 C24 0.020 +Q1G plan-2 C25 0.020 +Q1G plan-2 H1 0.020 +Q1G plan-2 H15 0.020 +Q1G plan-2 H8 0.020 +Q1G plan-2 N04 0.020 +Q1G plan-2 O01 0.020 +Q1G plan-3 C03 0.020 +Q1G plan-3 H11 0.020 +Q1G plan-3 N04 0.020 +Q1G plan-3 S05 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +Q1G ring-1 C06 YES +Q1G ring-1 C11 YES +Q1G ring-1 C12 YES +Q1G ring-1 C07 YES +Q1G ring-1 C08 YES +Q1G ring-1 C10 YES +Q1G ring-2 C17 YES +Q1G ring-2 C16 YES +Q1G ring-2 C24 YES +Q1G ring-2 C02 YES +Q1G ring-2 C03 YES +Q1G ring-2 C25 YES +Q1G ring-3 C18 NO +Q1G ring-3 C19 NO +Q1G ring-3 C20 NO +Q1G ring-3 C21 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -Q1G SMILES ACDLabs 12.01 c1(c(ccc(c1)Br)O)S(Nc3cc(C2(CCC2)C#N)ccc3O)(=O)=O -Q1G InChI InChI 1.03 InChI=1S/C17H15BrN2O4S/c18-12-3-5-15(22)16(9-12)25(23,24)20-13-8-11(2-4-14(13)21)17(10-19)6-1-7-17/h2-5,8-9,20-22H,1,6-7H2 -Q1G InChIKey InChI 1.03 DMCFTKWJTBOJFX-UHFFFAOYSA-N -Q1G SMILES_CANONICAL CACTVS 3.385 Oc1ccc(cc1N[S](=O)(=O)c2cc(Br)ccc2O)C3(CCC3)C#N -Q1G SMILES CACTVS 3.385 Oc1ccc(cc1N[S](=O)(=O)c2cc(Br)ccc2O)C3(CCC3)C#N -Q1G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(c(cc1C2(CCC2)C#N)NS(=O)(=O)c3cc(ccc3O)Br)O -Q1G SMILES "OpenEye OEToolkits" 2.0.7 c1cc(c(cc1C2(CCC2)C#N)NS(=O)(=O)c3cc(ccc3O)Br)O +Q1G SMILES ACDLabs 12.01 "c1(c(ccc(c1)Br)O)S(Nc3cc(C2(CCC2)C#N)ccc3O)(=O)=O" +Q1G InChI InChI 1.03 "InChI=1S/C17H15BrN2O4S/c18-12-3-5-15(22)16(9-12)25(23,24)20-13-8-11(2-4-14(13)21)17(10-19)6-1-7-17/h2-5,8-9,20-22H,1,6-7H2" +Q1G InChIKey InChI 1.03 DMCFTKWJTBOJFX-UHFFFAOYSA-N +Q1G SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(cc1N[S](=O)(=O)c2cc(Br)ccc2O)C3(CCC3)C#N" +Q1G SMILES CACTVS 3.385 "Oc1ccc(cc1N[S](=O)(=O)c2cc(Br)ccc2O)C3(CCC3)C#N" +Q1G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C2(CCC2)C#N)NS(=O)(=O)c3cc(ccc3O)Br)O" +Q1G SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C2(CCC2)C#N)NS(=O)(=O)c3cc(ccc3O)Br)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -Q1G acedrg 243 "dictionary generator" -Q1G acedrg_database 11 "data source" -Q1G rdkit 2017.03.2 "Chemoinformatics tool" -Q1G refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +Q1G acedrg 326 "dictionary generator" +Q1G acedrg_database 12 "data source" +Q1G rdkit 2023.03.3 "Chemoinformatics tool" +Q1G servalcat 0.4.120 'optimization tool' diff --git a/q/Q1T.cif b/q/Q1T.cif index d3d1311af..76c8e2cd7 100644 --- a/q/Q1T.cif +++ b/q/Q1T.cif @@ -7,128 +7,183 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -Q1T Q1T 3-(2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL)-5-(METHYL(2-(METHYLAMINO)ETHYL)AMINO)BENZONITRILE NON-POLYMER 49 24 . +Q1T Q1T "3-(2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL)-5-(METHYL(2-(METHYLAMINO)ETHYL)AMINO)BENZONITRILE" NON-POLYMER 49 24 . data_comp_Q1T loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -Q1T N01 N NRD6 0 4.480 17.324 26.173 -Q1T C02 C CR6 0 3.778 18.423 26.521 -Q1T N02 N NH2 0 3.583 18.635 27.825 -Q1T C03 C CR16 0 3.270 19.315 25.558 -Q1T C04 C CR6 0 3.495 19.057 24.215 -Q1T C05 C CR16 0 4.220 17.920 23.871 -Q1T C06 C CR6 0 4.699 17.072 24.863 -Q1T C07 C CH3 0 2.964 19.992 23.155 -Q1T C08 C CH2 0 5.490 15.830 24.543 -Q1T C09 C CH2 0 7.001 16.100 24.448 -Q1T C11 C CR6 0 7.805 14.884 24.053 -Q1T C12 C CR16 0 8.708 14.309 24.940 -Q1T C13 C CR6 0 9.458 13.190 24.590 -Q1T C14 C CR16 0 9.305 12.628 23.322 -Q1T C15 C CR6 0 8.402 13.190 22.415 -Q1T C16 C CR16 0 7.656 14.318 22.784 -Q1T C17 C CSP 0 10.386 12.612 25.529 -Q1T N18 N NSP 0 11.096 12.149 26.304 -Q1T C19 C CH3 0 7.864 11.237 21.001 -Q1T N19 N N 0 8.248 12.642 21.166 -Q1T C20 C CH2 0 8.452 13.429 19.951 -Q1T C21 C CH2 0 9.823 14.076 19.861 -Q1T N22 N NT1 0 10.138 14.559 18.516 -Q1T C23 C CH3 0 11.379 15.346 18.469 -Q1T H021 H H 0 3.745 19.426 28.167 -Q1T H022 H H 0 3.294 17.982 28.334 -Q1T H03 H H 0 2.781 20.078 25.818 -Q1T H05 H H 0 4.382 17.730 22.962 -Q1T H071 H H 0 2.987 19.551 22.290 -Q1T H072 H H 0 3.513 20.792 23.123 -Q1T H073 H H 0 2.049 20.238 23.366 -Q1T H081 H H 0 5.172 15.468 23.690 -Q1T H082 H H 0 5.325 15.159 25.239 -Q1T H091 H H 0 7.318 16.433 25.317 -Q1T H092 H H 0 7.152 16.812 23.787 -Q1T H12 H H 0 8.811 14.690 25.797 -Q1T H14 H H 0 9.807 11.869 23.074 -Q1T H16 H H 0 7.048 14.699 22.174 -Q1T H191 H H 0 7.556 10.875 21.849 -Q1T H192 H H 0 8.629 10.725 20.693 -Q1T H193 H H 0 7.149 11.170 20.347 -Q1T H201 H H 0 7.767 14.132 19.913 -Q1T H202 H H 0 8.324 12.851 19.168 -Q1T H211 H H 0 10.501 13.424 20.135 -Q1T H212 H H 0 9.862 14.827 20.489 -Q1T H22 H H 0 9.464 15.086 18.239 -Q1T H231 H H 0 11.534 15.658 17.556 -Q1T H232 H H 0 12.131 14.790 18.753 -Q1T H233 H H 0 11.302 16.116 19.065 +Q1T N01 N01 N N20 0 4.836 17.431 26.169 +Q1T C02 C02 C CR6 0 4.260 18.584 26.569 +Q1T N02 N02 N NH2 0 4.306 18.850 27.886 +Q1T C03 C03 C CR16 0 3.640 19.461 25.643 +Q1T C04 C04 C CR6 0 3.628 19.132 24.302 +Q1T C05 C05 C CR16 0 4.227 17.938 23.919 +Q1T C06 C06 C CR6 0 4.819 17.111 24.857 +Q1T C07 C07 C CH3 0 2.977 20.037 23.291 +Q1T C08 C08 C CH2 0 5.485 15.807 24.481 +Q1T C09 C09 C CH2 0 7.002 15.973 24.262 +Q1T C11 C11 C CR6 0 7.718 14.682 23.932 +Q1T C12 C12 C CR16 0 8.273 13.916 24.938 +Q1T C13 C13 C CR6 0 8.938 12.735 24.648 +Q1T C14 C14 C CR16 0 9.047 12.307 23.330 +Q1T C15 C15 C CR6 0 8.522 13.070 22.253 +Q1T C16 C16 C CR16 0 7.832 14.255 22.613 +Q1T C17 C17 C CSP 0 9.508 11.946 25.710 +Q1T N18 N18 N NSP 0 9.957 11.319 26.554 +Q1T C19 C19 C CH3 0 8.821 11.234 20.537 +Q1T N19 N19 N NH0 0 8.605 12.636 20.915 +Q1T C20 C20 C CH2 0 8.577 13.543 19.747 +Q1T C21 C21 C CH2 0 9.809 14.431 19.559 +Q1T N22 N22 N N31 0 9.807 15.051 18.216 +Q1T C23 C23 C CH3 0 11.106 15.620 17.815 +Q1T H021 H021 H H 0 4.696 18.289 28.436 +Q1T H022 H022 H H 0 3.948 19.586 28.203 +Q1T H03 H03 H H 0 3.243 20.262 25.941 +Q1T H05 H05 H H 0 4.231 17.689 23.010 +Q1T H071 H071 H H 0 3.418 19.941 22.430 +Q1T H072 H072 H H 0 3.048 20.963 23.583 +Q1T H073 H073 H H 0 2.039 19.801 23.200 +Q1T H081 H081 H H 0 5.077 15.453 23.658 +Q1T H082 H082 H H 0 5.334 15.153 25.201 +Q1T H091 H091 H H 0 7.398 16.367 25.072 +Q1T H092 H092 H H 0 7.147 16.619 23.534 +Q1T H12 H12 H H 0 8.195 14.206 25.833 +Q1T H14 H14 H H 0 9.511 11.509 23.153 +Q1T H16 H16 H H 0 7.451 14.792 21.944 +Q1T H191 H191 H H 0 8.535 10.642 21.251 +Q1T H192 H192 H H 0 9.766 11.086 20.354 +Q1T H193 H193 H H 0 8.295 11.001 19.750 +Q1T H201 H201 H H 0 7.792 14.120 19.816 +Q1T H202 H202 H H 0 8.464 13.018 18.928 +Q1T H211 H211 H H 0 10.618 13.886 19.678 +Q1T H212 H212 H H 0 9.810 15.133 20.244 +Q1T H22 H22 H H 0 9.211 15.686 18.199 +Q1T H231 H231 H H 0 11.034 15.987 16.922 +Q1T H232 H232 H H 0 11.784 14.927 17.815 +Q1T H233 H233 H H 0 11.359 16.328 18.425 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +Q1T N01 N[6a](C[6a]C[6a]C)(C[6a]C[6a]N){1|C<3>,2|H<1>} +Q1T C02 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHH){1|C<3>,2|C<4>} +Q1T N02 N(C[6a]C[6a]N[6a])(H)2 +Q1T C03 C[6a](C[6a]C[6a]C)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>} +Q1T C04 C[6a](C[6a]C[6a]H)2(CH3){1|C<4>,1|N<2>,1|N<3>} +Q1T C05 C[6a](C[6a]C[6a]C)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +Q1T C06 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,1|C<4>,1|N<3>} +Q1T C07 C(C[6a]C[6a]2)(H)3 +Q1T C08 C(C[6a]C[6a]N[6a])(CC[6a]HH)(H)2 +Q1T C09 C(C[6a]C[6a]2)(CC[6a]HH)(H)2 +Q1T C11 C[6a](C[6a]C[6a]H)2(CCHH){1|C<2>,1|C<3>,1|N<3>} +Q1T C12 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +Q1T C13 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|N<3>} +Q1T C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +Q1T C15 C[6a](C[6a]C[6a]H)2(NCC){1|C<2>,1|C<3>,1|C<4>} +Q1T C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +Q1T C17 C(C[6a]C[6a]2)(N) +Q1T N18 N(CC[6a]) +Q1T C19 C(NC[6a]C)(H)3 +Q1T N19 N(C[6a]C[6a]2)(CCHH)(CH3) +Q1T C20 C(NC[6a]C)(CHHN)(H)2 +Q1T C21 C(CHHN)(NCH)(H)2 +Q1T N22 N(CCHH)(CH3)(H) +Q1T C23 C(NCH)(H)3 +Q1T H021 H(NC[6a]H) +Q1T H022 H(NC[6a]H) +Q1T H03 H(C[6a]C[6a]2) +Q1T H05 H(C[6a]C[6a]2) +Q1T H071 H(CC[6a]HH) +Q1T H072 H(CC[6a]HH) +Q1T H073 H(CC[6a]HH) +Q1T H081 H(CC[6a]CH) +Q1T H082 H(CC[6a]CH) +Q1T H091 H(CC[6a]CH) +Q1T H092 H(CC[6a]CH) +Q1T H12 H(C[6a]C[6a]2) +Q1T H14 H(C[6a]C[6a]2) +Q1T H16 H(C[6a]C[6a]2) +Q1T H191 H(CHHN) +Q1T H192 H(CHHN) +Q1T H193 H(CHHN) +Q1T H201 H(CCHN) +Q1T H202 H(CCHN) +Q1T H211 H(CCHN) +Q1T H212 H(CCHN) +Q1T H22 H(NCC) +Q1T H231 H(CHHN) +Q1T H232 H(CHHN) +Q1T H233 H(CHHN) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -Q1T N01 C02 DOUBLE y 1.343 0.0133 1.343 0.0133 -Q1T N01 C06 SINGLE y 1.347 0.0100 1.347 0.0100 -Q1T C02 N02 SINGLE n 1.335 0.0166 1.335 0.0166 -Q1T C02 C03 SINGLE y 1.398 0.0169 1.398 0.0169 -Q1T C03 C04 DOUBLE y 1.383 0.0100 1.383 0.0100 -Q1T C04 C05 SINGLE y 1.388 0.0100 1.388 0.0100 -Q1T C04 C07 SINGLE n 1.509 0.0144 1.509 0.0144 -Q1T C05 C06 DOUBLE y 1.378 0.0181 1.378 0.0181 -Q1T C06 C08 SINGLE n 1.507 0.0100 1.507 0.0100 -Q1T C08 C09 SINGLE n 1.538 0.0110 1.538 0.0110 -Q1T C09 C11 SINGLE n 1.510 0.0100 1.510 0.0100 -Q1T C11 C12 DOUBLE y 1.385 0.0100 1.385 0.0100 -Q1T C11 C16 SINGLE y 1.391 0.0129 1.391 0.0129 -Q1T C12 C13 SINGLE y 1.388 0.0100 1.388 0.0100 -Q1T C13 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 -Q1T C13 C17 SINGLE n 1.441 0.0104 1.441 0.0104 -Q1T C14 C15 SINGLE y 1.393 0.0122 1.393 0.0122 -Q1T C15 C16 DOUBLE y 1.399 0.0100 1.399 0.0100 -Q1T C15 N19 SINGLE n 1.368 0.0142 1.368 0.0142 -Q1T C17 N18 TRIPLE n 1.149 0.0200 1.149 0.0200 -Q1T C19 N19 SINGLE n 1.461 0.0146 1.461 0.0146 -Q1T N19 C20 SINGLE n 1.457 0.0133 1.457 0.0133 -Q1T C20 C21 SINGLE n 1.517 0.0145 1.517 0.0145 -Q1T C21 N22 SINGLE n 1.463 0.0100 1.463 0.0100 -Q1T N22 C23 SINGLE n 1.470 0.0124 1.470 0.0124 -Q1T N02 H021 SINGLE n 1.016 0.0100 0.877 0.0200 -Q1T N02 H022 SINGLE n 1.016 0.0100 0.877 0.0200 -Q1T C03 H03 SINGLE n 1.082 0.0130 0.943 0.0168 -Q1T C05 H05 SINGLE n 1.082 0.0130 0.943 0.0168 -Q1T C07 H071 SINGLE n 1.089 0.0100 0.971 0.0135 -Q1T C07 H072 SINGLE n 1.089 0.0100 0.971 0.0135 -Q1T C07 H073 SINGLE n 1.089 0.0100 0.971 0.0135 -Q1T C08 H081 SINGLE n 1.089 0.0100 0.980 0.0175 -Q1T C08 H082 SINGLE n 1.089 0.0100 0.980 0.0175 -Q1T C09 H091 SINGLE n 1.089 0.0100 0.983 0.0181 -Q1T C09 H092 SINGLE n 1.089 0.0100 0.983 0.0181 -Q1T C12 H12 SINGLE n 1.082 0.0130 0.944 0.0123 -Q1T C14 H14 SINGLE n 1.082 0.0130 0.943 0.0189 -Q1T C16 H16 SINGLE n 1.082 0.0130 0.942 0.0139 -Q1T C19 H191 SINGLE n 1.089 0.0100 0.971 0.0181 -Q1T C19 H192 SINGLE n 1.089 0.0100 0.971 0.0181 -Q1T C19 H193 SINGLE n 1.089 0.0100 0.971 0.0181 -Q1T C20 H201 SINGLE n 1.089 0.0100 0.982 0.0119 -Q1T C20 H202 SINGLE n 1.089 0.0100 0.982 0.0119 -Q1T C21 H211 SINGLE n 1.089 0.0100 0.980 0.0143 -Q1T C21 H212 SINGLE n 1.089 0.0100 0.980 0.0143 -Q1T N22 H22 SINGLE n 1.036 0.0160 0.899 0.0200 -Q1T C23 H231 SINGLE n 1.089 0.0100 0.977 0.0113 -Q1T C23 H232 SINGLE n 1.089 0.0100 0.977 0.0113 -Q1T C23 H233 SINGLE n 1.089 0.0100 0.977 0.0113 +Q1T N01 C02 DOUBLE y 1.349 0.0108 1.349 0.0108 +Q1T N01 C06 SINGLE y 1.348 0.0153 1.348 0.0153 +Q1T C02 N02 SINGLE n 1.338 0.0159 1.338 0.0159 +Q1T C02 C03 SINGLE y 1.418 0.0100 1.418 0.0100 +Q1T C03 C04 DOUBLE y 1.381 0.0100 1.381 0.0100 +Q1T C04 C05 SINGLE y 1.389 0.0100 1.389 0.0100 +Q1T C04 C07 SINGLE n 1.503 0.0100 1.503 0.0100 +Q1T C05 C06 DOUBLE y 1.382 0.0102 1.382 0.0102 +Q1T C06 C08 SINGLE n 1.507 0.0176 1.507 0.0176 +Q1T C08 C09 SINGLE n 1.539 0.0149 1.539 0.0149 +Q1T C09 C11 SINGLE n 1.510 0.0100 1.510 0.0100 +Q1T C11 C12 DOUBLE y 1.389 0.0185 1.389 0.0185 +Q1T C11 C16 SINGLE y 1.390 0.0110 1.390 0.0110 +Q1T C12 C13 SINGLE y 1.389 0.0100 1.389 0.0100 +Q1T C13 C14 DOUBLE y 1.390 0.0100 1.390 0.0100 +Q1T C13 C17 SINGLE n 1.441 0.0105 1.441 0.0105 +Q1T C14 C15 SINGLE y 1.399 0.0138 1.399 0.0138 +Q1T C15 C16 DOUBLE y 1.403 0.0118 1.403 0.0118 +Q1T C15 N19 SINGLE n 1.384 0.0100 1.384 0.0100 +Q1T C17 N18 TRIPLE n 1.143 0.0104 1.143 0.0104 +Q1T C19 N19 SINGLE n 1.454 0.0100 1.454 0.0100 +Q1T N19 C20 SINGLE n 1.463 0.0100 1.463 0.0100 +Q1T C20 C21 SINGLE n 1.521 0.0199 1.521 0.0199 +Q1T C21 N22 SINGLE n 1.465 0.0151 1.465 0.0151 +Q1T N22 C23 SINGLE n 1.468 0.0124 1.468 0.0124 +Q1T N02 H021 SINGLE n 1.013 0.0120 0.875 0.0200 +Q1T N02 H022 SINGLE n 1.013 0.0120 0.875 0.0200 +Q1T C03 H03 SINGLE n 1.085 0.0150 0.942 0.0153 +Q1T C05 H05 SINGLE n 1.085 0.0150 0.943 0.0200 +Q1T C07 H071 SINGLE n 1.092 0.0100 0.972 0.0144 +Q1T C07 H072 SINGLE n 1.092 0.0100 0.972 0.0144 +Q1T C07 H073 SINGLE n 1.092 0.0100 0.972 0.0144 +Q1T C08 H081 SINGLE n 1.092 0.0100 0.984 0.0161 +Q1T C08 H082 SINGLE n 1.092 0.0100 0.984 0.0161 +Q1T C09 H091 SINGLE n 1.092 0.0100 0.983 0.0164 +Q1T C09 H092 SINGLE n 1.092 0.0100 0.983 0.0164 +Q1T C12 H12 SINGLE n 1.085 0.0150 0.945 0.0132 +Q1T C14 H14 SINGLE n 1.085 0.0150 0.943 0.0181 +Q1T C16 H16 SINGLE n 1.085 0.0150 0.941 0.0133 +Q1T C19 H191 SINGLE n 1.092 0.0100 0.973 0.0189 +Q1T C19 H192 SINGLE n 1.092 0.0100 0.973 0.0189 +Q1T C19 H193 SINGLE n 1.092 0.0100 0.973 0.0189 +Q1T C20 H201 SINGLE n 1.092 0.0100 0.978 0.0140 +Q1T C20 H202 SINGLE n 1.092 0.0100 0.978 0.0140 +Q1T C21 H211 SINGLE n 1.092 0.0100 0.981 0.0146 +Q1T C21 H212 SINGLE n 1.092 0.0100 0.981 0.0146 +Q1T N22 H22 SINGLE n 1.018 0.0520 0.868 0.0200 +Q1T C23 H231 SINGLE n 1.092 0.0100 0.968 0.0100 +Q1T C23 H232 SINGLE n 1.092 0.0100 0.968 0.0100 +Q1T C23 H233 SINGLE n 1.092 0.0100 0.968 0.0100 loop_ _chem_comp_angle.comp_id @@ -137,92 +192,92 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -Q1T C02 N01 C06 118.635 1.50 -Q1T N01 C02 N02 117.161 1.55 -Q1T N01 C02 C03 121.879 1.50 -Q1T N02 C02 C03 120.961 1.50 -Q1T C02 N02 H021 119.818 1.59 -Q1T C02 N02 H022 119.818 1.59 -Q1T H021 N02 H022 120.363 1.85 -Q1T C02 C03 C04 119.340 1.50 -Q1T C02 C03 H03 120.642 1.50 -Q1T C04 C03 H03 120.018 1.50 -Q1T C03 C04 C05 118.497 1.50 -Q1T C03 C04 C07 120.586 1.50 -Q1T C05 C04 C07 120.917 1.50 -Q1T C04 C05 C06 120.185 1.50 -Q1T C04 C05 H05 119.490 1.50 -Q1T C06 C05 H05 120.325 1.50 -Q1T N01 C06 C05 121.464 1.50 -Q1T N01 C06 C08 116.278 1.50 -Q1T C05 C06 C08 122.258 1.50 -Q1T C04 C07 H071 109.567 1.50 -Q1T C04 C07 H072 109.567 1.50 -Q1T C04 C07 H073 109.567 1.50 -Q1T H071 C07 H072 109.348 1.50 -Q1T H071 C07 H073 109.348 1.50 -Q1T H072 C07 H073 109.348 1.50 -Q1T C06 C08 C09 112.491 1.83 -Q1T C06 C08 H081 108.537 1.89 -Q1T C06 C08 H082 108.537 1.89 -Q1T C09 C08 H081 109.093 1.50 -Q1T C09 C08 H082 109.093 1.50 -Q1T H081 C08 H082 108.000 1.50 -Q1T C08 C09 C11 113.312 1.99 -Q1T C08 C09 H091 108.812 1.50 -Q1T C08 C09 H092 108.812 1.50 -Q1T C11 C09 H091 109.088 1.58 -Q1T C11 C09 H092 109.088 1.58 -Q1T H091 C09 H092 107.732 2.63 -Q1T C09 C11 C12 120.632 1.50 -Q1T C09 C11 C16 120.716 1.50 -Q1T C12 C11 C16 118.652 1.50 -Q1T C11 C12 C13 121.174 1.50 -Q1T C11 C12 H12 118.992 1.50 -Q1T C13 C12 H12 119.834 1.50 -Q1T C12 C13 C14 119.343 1.50 -Q1T C12 C13 C17 120.449 1.50 -Q1T C14 C13 C17 120.208 1.50 -Q1T C13 C14 C15 120.025 1.50 -Q1T C13 C14 H14 120.199 1.50 -Q1T C15 C14 H14 119.772 1.50 -Q1T C14 C15 C16 120.255 2.01 -Q1T C14 C15 N19 119.872 1.50 -Q1T C16 C15 N19 119.872 1.50 -Q1T C11 C16 C15 120.554 1.50 -Q1T C11 C16 H16 119.574 1.50 -Q1T C15 C16 H16 119.872 1.50 -Q1T C13 C17 N18 177.968 1.50 -Q1T N19 C19 H191 109.583 1.50 -Q1T N19 C19 H192 109.583 1.50 -Q1T N19 C19 H193 109.583 1.50 -Q1T H191 C19 H192 109.352 1.56 -Q1T H191 C19 H193 109.352 1.56 -Q1T H192 C19 H193 109.352 1.56 -Q1T C15 N19 C19 120.926 1.50 -Q1T C15 N19 C20 121.816 1.50 -Q1T C19 N19 C20 117.258 1.50 -Q1T N19 C20 C21 113.499 1.96 -Q1T N19 C20 H201 108.897 1.50 -Q1T N19 C20 H202 108.897 1.50 -Q1T C21 C20 H201 109.119 1.50 -Q1T C21 C20 H202 109.119 1.50 -Q1T H201 C20 H202 107.732 1.50 -Q1T C20 C21 N22 113.402 1.73 -Q1T C20 C21 H211 109.281 1.50 -Q1T C20 C21 H212 109.281 1.50 -Q1T N22 C21 H211 109.402 1.50 -Q1T N22 C21 H212 109.402 1.50 -Q1T H211 C21 H212 107.909 1.50 -Q1T C21 N22 C23 112.615 2.70 -Q1T C21 N22 H22 108.280 3.00 -Q1T C23 N22 H22 108.144 3.00 -Q1T N22 C23 H231 109.504 1.50 -Q1T N22 C23 H232 109.504 1.50 -Q1T N22 C23 H233 109.504 1.50 -Q1T H231 C23 H232 109.279 1.79 -Q1T H231 C23 H233 109.279 1.79 -Q1T H232 C23 H233 109.279 1.79 +Q1T C02 N01 C06 118.729 1.50 +Q1T N01 C02 N02 116.414 1.50 +Q1T N01 C02 C03 121.861 1.50 +Q1T N02 C02 C03 121.725 2.92 +Q1T C02 N02 H021 119.693 3.00 +Q1T C02 N02 H022 119.693 3.00 +Q1T H021 N02 H022 120.613 3.00 +Q1T C02 C03 C04 119.385 1.50 +Q1T C02 C03 H03 120.269 1.50 +Q1T C04 C03 H03 120.346 1.50 +Q1T C03 C04 C05 118.133 1.50 +Q1T C03 C04 C07 120.750 1.50 +Q1T C05 C04 C07 121.117 1.50 +Q1T C04 C05 C06 120.474 1.50 +Q1T C04 C05 H05 119.759 1.50 +Q1T C06 C05 H05 119.759 1.50 +Q1T N01 C06 C05 121.426 1.50 +Q1T N01 C06 C08 116.427 2.16 +Q1T C05 C06 C08 122.146 1.86 +Q1T C04 C07 H071 109.565 1.50 +Q1T C04 C07 H072 109.565 1.50 +Q1T C04 C07 H073 109.565 1.50 +Q1T H071 C07 H072 109.334 1.91 +Q1T H071 C07 H073 109.334 1.91 +Q1T H072 C07 H073 109.334 1.91 +Q1T C06 C08 C09 112.462 2.67 +Q1T C06 C08 H081 108.865 2.78 +Q1T C06 C08 H082 108.865 2.78 +Q1T C09 C08 H081 109.156 1.50 +Q1T C09 C08 H082 109.156 1.50 +Q1T H081 C08 H082 108.074 1.50 +Q1T C08 C09 C11 111.967 2.51 +Q1T C08 C09 H091 108.915 1.50 +Q1T C08 C09 H092 108.915 1.50 +Q1T C11 C09 H091 109.063 1.50 +Q1T C11 C09 H092 109.063 1.50 +Q1T H091 C09 H092 107.624 3.00 +Q1T C09 C11 C12 120.387 1.50 +Q1T C09 C11 C16 120.710 1.91 +Q1T C12 C11 C16 118.902 1.50 +Q1T C11 C12 C13 121.173 1.50 +Q1T C11 C12 H12 118.931 1.50 +Q1T C13 C12 H12 119.897 1.50 +Q1T C12 C13 C14 119.533 1.50 +Q1T C12 C13 C17 120.340 1.50 +Q1T C14 C13 C17 120.127 1.50 +Q1T C13 C14 C15 120.233 1.50 +Q1T C13 C14 H14 120.201 1.50 +Q1T C15 C14 H14 119.566 1.50 +Q1T C14 C15 C16 119.251 2.66 +Q1T C14 C15 N19 120.375 1.50 +Q1T C16 C15 N19 120.375 1.50 +Q1T C11 C16 C15 120.908 1.50 +Q1T C11 C16 H16 119.437 1.50 +Q1T C15 C16 H16 119.655 1.50 +Q1T C13 C17 N18 180.000 3.00 +Q1T N19 C19 H191 109.649 1.50 +Q1T N19 C19 H192 109.649 1.50 +Q1T N19 C19 H193 109.649 1.50 +Q1T H191 C19 H192 109.349 2.63 +Q1T H191 C19 H193 109.349 2.63 +Q1T H192 C19 H193 109.349 2.63 +Q1T C15 N19 C19 120.748 2.10 +Q1T C15 N19 C20 122.210 1.71 +Q1T C19 N19 C20 117.042 3.00 +Q1T N19 C20 C21 113.320 3.00 +Q1T N19 C20 H201 108.965 1.50 +Q1T N19 C20 H202 108.965 1.50 +Q1T C21 C20 H201 109.119 1.50 +Q1T C21 C20 H202 109.119 1.50 +Q1T H201 C20 H202 108.199 1.50 +Q1T C20 C21 N22 112.131 3.00 +Q1T C20 C21 H211 109.282 1.50 +Q1T C20 C21 H212 109.282 1.50 +Q1T N22 C21 H211 109.328 1.50 +Q1T N22 C21 H212 109.328 1.50 +Q1T H211 C21 H212 107.969 1.50 +Q1T C21 N22 C23 111.552 1.50 +Q1T C21 N22 H22 108.653 3.00 +Q1T C23 N22 H22 109.524 3.00 +Q1T N22 C23 H231 109.479 1.50 +Q1T N22 C23 H232 109.479 1.50 +Q1T N22 C23 H233 109.479 1.50 +Q1T H231 C23 H232 109.325 3.00 +Q1T H231 C23 H233 109.325 3.00 +Q1T H232 C23 H233 109.325 3.00 loop_ _chem_comp_tor.comp_id @@ -234,30 +289,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -Q1T const_sp2_sp2_2 N02 C02 N01 C06 180.000 5.0 2 -Q1T const_40 C08 C06 N01 C02 180.000 10.0 2 -Q1T const_21 C09 C11 C12 C13 180.000 10.0 2 -Q1T const_43 C09 C11 C16 C15 180.000 10.0 2 -Q1T const_24 C11 C12 C13 C17 180.000 10.0 2 -Q1T const_29 C17 C13 C14 C15 180.000 10.0 2 -Q1T other_tor_1 N18 C17 C13 C12 90.000 10.0 1 -Q1T const_32 C13 C14 C15 N19 180.000 10.0 2 -Q1T const_37 N19 C15 C16 C11 180.000 10.0 2 -Q1T sp2_sp2_6 C14 C15 N19 C19 0.000 5.0 2 -Q1T sp2_sp3_22 C20 N19 C19 H191 180.000 10.0 6 -Q1T sp2_sp3_29 C19 N19 C20 C21 -60.000 10.0 6 -Q1T sp2_sp2_3 N01 C02 N02 H021 0.000 5.0 2 -Q1T const_sp2_sp2_5 N02 C02 C03 C04 180.000 5.0 2 -Q1T sp3_sp3_10 N19 C20 C21 N22 180.000 10.0 3 -Q1T sp3_sp3_20 C20 C21 N22 C23 -60.000 10.0 3 -Q1T sp3_sp3_25 H231 C23 N22 C21 180.000 10.0 3 -Q1T const_sp2_sp2_8 C02 C03 C04 C07 180.000 5.0 2 -Q1T const_13 C07 C04 C05 C06 180.000 10.0 2 -Q1T sp2_sp3_1 C03 C04 C07 H071 150.000 10.0 6 -Q1T const_16 C04 C05 C06 C08 180.000 10.0 2 -Q1T sp2_sp3_8 N01 C06 C08 C09 -90.000 10.0 6 -Q1T sp3_sp3_1 C06 C08 C09 C11 180.000 10.0 3 -Q1T sp2_sp3_14 C12 C11 C09 C08 -90.000 10.0 6 +Q1T const_0 N02 C02 N01 C06 180.000 0.0 1 +Q1T const_1 C08 C06 N01 C02 180.000 0.0 1 +Q1T const_2 C09 C11 C12 C13 180.000 0.0 1 +Q1T const_3 C09 C11 C16 C15 180.000 0.0 1 +Q1T const_4 C11 C12 C13 C17 180.000 0.0 1 +Q1T const_5 C17 C13 C14 C15 180.000 0.0 1 +Q1T const_6 C13 C14 C15 N19 180.000 0.0 1 +Q1T const_7 N19 C15 C16 C11 180.000 0.0 1 +Q1T sp2_sp2_1 C14 C15 N19 C19 0.000 5.0 2 +Q1T sp2_sp3_1 C20 N19 C19 H191 180.000 20.0 6 +Q1T sp2_sp3_2 C19 N19 C20 C21 -60.000 20.0 6 +Q1T sp2_sp2_2 N01 C02 N02 H021 0.000 5.0 2 +Q1T const_8 N02 C02 C03 C04 180.000 0.0 1 +Q1T sp3_sp3_1 N19 C20 C21 N22 180.000 10.0 3 +Q1T sp3_sp3_2 C20 C21 N22 C23 -60.000 10.0 3 +Q1T sp3_sp3_3 H231 C23 N22 C21 180.000 10.0 3 +Q1T const_9 C02 C03 C04 C07 180.000 0.0 1 +Q1T const_10 C07 C04 C05 C06 180.000 0.0 1 +Q1T sp2_sp3_3 C03 C04 C07 H071 150.000 20.0 6 +Q1T const_11 C04 C05 C06 C08 180.000 0.0 1 +Q1T sp2_sp3_4 N01 C06 C08 C09 -90.000 20.0 6 +Q1T sp3_sp3_4 C06 C08 C09 C11 180.000 10.0 3 +Q1T sp2_sp3_5 C12 C11 C09 C08 -90.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -274,37 +328,55 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -Q1T plan-1 C02 0.020 -Q1T plan-1 C03 0.020 -Q1T plan-1 C04 0.020 -Q1T plan-1 C05 0.020 -Q1T plan-1 C06 0.020 -Q1T plan-1 C07 0.020 -Q1T plan-1 C08 0.020 -Q1T plan-1 H03 0.020 -Q1T plan-1 H05 0.020 -Q1T plan-1 N01 0.020 -Q1T plan-1 N02 0.020 -Q1T plan-2 C09 0.020 -Q1T plan-2 C11 0.020 -Q1T plan-2 C12 0.020 -Q1T plan-2 C13 0.020 -Q1T plan-2 C14 0.020 -Q1T plan-2 C15 0.020 -Q1T plan-2 C16 0.020 -Q1T plan-2 C17 0.020 -Q1T plan-2 H12 0.020 -Q1T plan-2 H14 0.020 -Q1T plan-2 H16 0.020 -Q1T plan-2 N19 0.020 -Q1T plan-3 C02 0.020 +Q1T plan-1 C02 0.020 +Q1T plan-1 C03 0.020 +Q1T plan-1 C04 0.020 +Q1T plan-1 C05 0.020 +Q1T plan-1 C06 0.020 +Q1T plan-1 C07 0.020 +Q1T plan-1 C08 0.020 +Q1T plan-1 H03 0.020 +Q1T plan-1 H05 0.020 +Q1T plan-1 N01 0.020 +Q1T plan-1 N02 0.020 +Q1T plan-2 C09 0.020 +Q1T plan-2 C11 0.020 +Q1T plan-2 C12 0.020 +Q1T plan-2 C13 0.020 +Q1T plan-2 C14 0.020 +Q1T plan-2 C15 0.020 +Q1T plan-2 C16 0.020 +Q1T plan-2 C17 0.020 +Q1T plan-2 H12 0.020 +Q1T plan-2 H14 0.020 +Q1T plan-2 H16 0.020 +Q1T plan-2 N19 0.020 +Q1T plan-3 C02 0.020 Q1T plan-3 H021 0.020 Q1T plan-3 H022 0.020 -Q1T plan-3 N02 0.020 -Q1T plan-4 C15 0.020 -Q1T plan-4 C19 0.020 -Q1T plan-4 C20 0.020 -Q1T plan-4 N19 0.020 +Q1T plan-3 N02 0.020 +Q1T plan-4 C15 0.020 +Q1T plan-4 C19 0.020 +Q1T plan-4 C20 0.020 +Q1T plan-4 N19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +Q1T ring-1 N01 YES +Q1T ring-1 C02 YES +Q1T ring-1 C03 YES +Q1T ring-1 C04 YES +Q1T ring-1 C05 YES +Q1T ring-1 C06 YES +Q1T ring-2 C11 YES +Q1T ring-2 C12 YES +Q1T ring-2 C13 YES +Q1T ring-2 C14 YES +Q1T ring-2 C15 YES +Q1T ring-2 C16 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -312,19 +384,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -Q1T InChI InChI 1.03 InChI=1S/C19H25N5/c1-14-8-17(23-19(21)9-14)5-4-15-10-16(13-20)12-18(11-15)24(3)7-6-22-2/h8-12,22H,4-7H2,1-3H3,(H2,21,23) -Q1T InChIKey InChI 1.03 RYFZEWNGJTVNMY-UHFFFAOYSA-N -Q1T SMILES_CANONICAL CACTVS 3.385 CNCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N -Q1T SMILES CACTVS 3.385 CNCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N -Q1T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2)N(C)CCNC)C#N -Q1T SMILES "OpenEye OEToolkits" 1.7.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2)N(C)CCNC)C#N +Q1T InChI InChI 1.03 "InChI=1S/C19H25N5/c1-14-8-17(23-19(21)9-14)5-4-15-10-16(13-20)12-18(11-15)24(3)7-6-22-2/h8-12,22H,4-7H2,1-3H3,(H2,21,23)" +Q1T InChIKey InChI 1.03 RYFZEWNGJTVNMY-UHFFFAOYSA-N +Q1T SMILES_CANONICAL CACTVS 3.385 "CNCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N" +Q1T SMILES CACTVS 3.385 "CNCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N" +Q1T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)N(C)CCNC)C#N" +Q1T SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)N(C)CCNC)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -Q1T acedrg 243 "dictionary generator" -Q1T acedrg_database 11 "data source" -Q1T rdkit 2017.03.2 "Chemoinformatics tool" -Q1T refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +Q1T acedrg 326 "dictionary generator" +Q1T acedrg_database 12 "data source" +Q1T rdkit 2023.03.3 "Chemoinformatics tool" +Q1T servalcat 0.4.120 'optimization tool' diff --git a/q/Q4H.cif b/q/Q4H.cif index 3b9fa21ad..2c98c3b6b 100644 --- a/q/Q4H.cif +++ b/q/Q4H.cif @@ -13,49 +13,68 @@ data_comp_Q4H loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -Q4H N01 N NSP 0 35.409 11.223 56.076 -Q4H C02 C CSP 0 35.104 12.210 55.571 -Q4H C03 C CR6 0 34.745 13.472 54.977 -Q4H C04 C CR16 0 34.769 14.639 55.739 -Q4H N05 N NRD6 0 34.442 15.830 55.223 -Q4H C06 C CR16 0 34.090 15.851 53.937 -Q4H N07 N NRD6 0 34.030 14.803 53.110 -Q4H C08 C CR6 0 34.353 13.597 53.604 -Q4H N09 N NH2 0 34.293 12.542 52.774 -Q4H H1 H H 0 35.023 14.585 56.646 -Q4H H2 H H 0 33.861 16.681 53.573 -Q4H H3 H H 0 34.992 12.021 52.680 -Q4H H4 H H 0 33.556 12.377 52.330 +Q4H N01 N1 N NSP 0 1.974 2.469 0.798 +Q4H C02 C1 C CSP 0 1.163 1.711 0.525 +Q4H C03 C2 C CR6 0 0.144 0.759 0.181 +Q4H C04 C3 C CR16 0 -1.191 1.146 0.110 +Q4H N05 N2 N N20 0 -2.169 0.296 -0.205 +Q4H C06 C4 C CR16 0 -1.795 -0.956 -0.449 +Q4H N07 N3 N N20 0 -0.568 -1.465 -0.419 +Q4H C08 C5 C CR6 0 0.434 -0.618 -0.102 +Q4H N09 N4 N NH2 0 1.678 -1.122 -0.068 +Q4H H1 H1 H H 0 -1.410 2.047 0.292 +Q4H H2 H2 H H 0 -2.474 -1.559 -0.670 +Q4H H3 H3 H H 0 1.809 -1.970 -0.248 +Q4H H4 H4 H H 0 2.369 -0.626 0.130 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +Q4H N01 N(CC[6a]) +Q4H C02 C(C[6a]C[6a]2)(N) +Q4H C03 C[6a](C[6a]N[6a]H)(C[6a]N[6a]N)(CN){1|C<3>} +Q4H C04 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,1|N<2>,1|N<3>} +Q4H N05 N[6a](C[6a]C[6a]H)(C[6a]N[6a]H){1|C<2>,1|C<3>} +Q4H C06 C[6a](N[6a]C[6a])2(H){1|C<3>,1|H<1>,1|N<3>} +Q4H N07 N[6a](C[6a]C[6a]N)(C[6a]N[6a]H){1|C<2>,1|C<3>} +Q4H C08 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|N<2>,2|H<1>} +Q4H N09 N(C[6a]C[6a]N[6a])(H)2 +Q4H H1 H(C[6a]C[6a]N[6a]) +Q4H H2 H(C[6a]N[6a]2) +Q4H H3 H(NC[6a]H) +Q4H H4 H(NC[6a]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -Q4H C08 N09 SINGLE n 1.343 0.0100 1.343 0.0100 -Q4H N07 C08 SINGLE y 1.339 0.0100 1.339 0.0100 -Q4H C06 N07 DOUBLE y 1.329 0.0101 1.329 0.0101 +Q4H C08 N09 SINGLE n 1.340 0.0100 1.340 0.0100 +Q4H N07 C08 SINGLE y 1.349 0.0100 1.349 0.0100 +Q4H C06 N07 DOUBLE y 1.328 0.0100 1.328 0.0100 Q4H C03 C08 DOUBLE y 1.433 0.0100 1.433 0.0100 -Q4H N05 C06 SINGLE y 1.326 0.0100 1.326 0.0100 -Q4H C02 C03 SINGLE n 1.440 0.0102 1.440 0.0102 -Q4H C03 C04 SINGLE y 1.395 0.0100 1.395 0.0100 -Q4H C04 N05 DOUBLE y 1.334 0.0106 1.334 0.0106 -Q4H N01 C02 TRIPLE n 1.149 0.0200 1.149 0.0200 -Q4H C04 H1 SINGLE n 1.082 0.0130 0.943 0.0188 -Q4H C06 H2 SINGLE n 1.082 0.0130 0.935 0.0100 -Q4H N09 H3 SINGLE n 1.016 0.0100 0.877 0.0200 -Q4H N09 H4 SINGLE n 1.016 0.0100 0.877 0.0200 +Q4H N05 C06 SINGLE y 1.328 0.0135 1.328 0.0135 +Q4H C02 C03 SINGLE n 1.436 0.0100 1.436 0.0100 +Q4H C03 C04 SINGLE y 1.393 0.0149 1.393 0.0149 +Q4H C04 N05 DOUBLE y 1.333 0.0100 1.333 0.0100 +Q4H N01 C02 TRIPLE n 1.143 0.0104 1.143 0.0104 +Q4H C04 H1 SINGLE n 1.085 0.0150 0.945 0.0100 +Q4H C06 H2 SINGLE n 1.085 0.0150 0.935 0.0100 +Q4H N09 H3 SINGLE n 1.013 0.0120 0.875 0.0200 +Q4H N09 H4 SINGLE n 1.013 0.0120 0.875 0.0200 loop_ _chem_comp_angle.comp_id @@ -64,24 +83,24 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -Q4H C03 C02 N01 177.968 1.50 -Q4H C08 C03 C02 121.487 2.02 -Q4H C08 C03 C04 119.615 1.50 -Q4H C02 C03 C04 118.898 3.00 -Q4H C03 C04 N05 122.766 1.50 -Q4H C03 C04 H1 118.445 1.50 -Q4H N05 C04 H1 118.789 1.50 -Q4H C06 N05 C04 115.369 1.50 -Q4H N07 C06 N05 125.197 1.50 -Q4H N07 C06 H2 117.050 1.50 -Q4H N05 C06 H2 117.753 1.50 -Q4H C08 N07 C06 116.355 1.50 -Q4H N09 C08 N07 117.534 1.55 -Q4H N09 C08 C03 121.762 1.50 -Q4H N07 C08 C03 120.698 1.50 -Q4H C08 N09 H3 119.860 1.50 -Q4H C08 N09 H4 119.860 1.50 -Q4H H3 N09 H4 120.280 1.85 +Q4H C03 C02 N01 180.000 3.00 +Q4H C08 C03 C02 120.940 3.00 +Q4H C08 C03 C04 117.647 1.50 +Q4H C02 C03 C04 121.413 1.50 +Q4H C03 C04 N05 122.409 1.50 +Q4H C03 C04 H1 118.601 1.50 +Q4H N05 C04 H1 118.990 1.50 +Q4H C06 N05 C04 115.487 1.50 +Q4H N07 C06 N05 127.647 1.50 +Q4H N07 C06 H2 115.745 2.55 +Q4H N05 C06 H2 116.608 1.50 +Q4H C08 N07 C06 116.345 1.50 +Q4H N09 C08 N07 117.710 2.17 +Q4H N09 C08 C03 121.825 1.50 +Q4H N07 C08 C03 120.466 1.50 +Q4H C08 N09 H3 119.897 3.00 +Q4H C08 N09 H4 119.897 3.00 +Q4H H3 N09 H4 120.206 3.00 loop_ _chem_comp_tor.comp_id @@ -93,14 +112,13 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -Q4H other_tor_1 N01 C02 C03 C08 90.000 10.0 1 -Q4H const_15 C02 C03 C04 N05 180.000 10.0 2 -Q4H const_sp2_sp2_4 C02 C03 C08 N09 0.000 5.0 2 -Q4H const_11 C03 C04 N05 C06 0.000 10.0 2 -Q4H const_sp2_sp2_9 N07 C06 N05 C04 0.000 5.0 2 -Q4H const_sp2_sp2_7 N05 C06 N07 C08 0.000 5.0 2 -Q4H const_sp2_sp2_6 N09 C08 N07 C06 180.000 5.0 2 -Q4H sp2_sp2_3 N07 C08 N09 H3 0.000 5.0 2 +Q4H const_0 C02 C03 C04 N05 180.000 0.0 1 +Q4H const_1 C02 C03 C08 N09 0.000 0.0 1 +Q4H const_2 C03 C04 N05 C06 0.000 0.0 1 +Q4H const_3 N07 C06 N05 C04 0.000 0.0 1 +Q4H const_4 N05 C06 N07 C08 0.000 0.0 1 +Q4H const_5 N09 C08 N07 C06 180.000 0.0 1 +Q4H sp2_sp2_1 N07 C08 N09 H3 0.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id @@ -112,35 +130,47 @@ Q4H plan-1 C03 0.020 Q4H plan-1 C04 0.020 Q4H plan-1 C06 0.020 Q4H plan-1 C08 0.020 -Q4H plan-1 H1 0.020 -Q4H plan-1 H2 0.020 +Q4H plan-1 H1 0.020 +Q4H plan-1 H2 0.020 Q4H plan-1 N05 0.020 Q4H plan-1 N07 0.020 Q4H plan-1 N09 0.020 Q4H plan-2 C08 0.020 -Q4H plan-2 H3 0.020 -Q4H plan-2 H4 0.020 +Q4H plan-2 H3 0.020 +Q4H plan-2 H4 0.020 Q4H plan-2 N09 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +Q4H ring-1 C03 YES +Q4H ring-1 C04 YES +Q4H ring-1 N05 YES +Q4H ring-1 C06 YES +Q4H ring-1 N07 YES +Q4H ring-1 C08 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -Q4H InChI InChI 1.03 InChI=1S/C5H4N4/c6-1-4-2-8-3-9-5(4)7/h2-3H,(H2,7,8,9) -Q4H InChIKey InChI 1.03 JAIYUIOGVNRXEW-UHFFFAOYSA-N -Q4H SMILES_CANONICAL CACTVS 3.385 Nc1ncncc1C#N -Q4H SMILES CACTVS 3.385 Nc1ncncc1C#N -Q4H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1c(c(ncn1)N)C#N -Q4H SMILES "OpenEye OEToolkits" 2.0.7 c1c(c(ncn1)N)C#N +Q4H InChI InChI 1.03 "InChI=1S/C5H4N4/c6-1-4-2-8-3-9-5(4)7/h2-3H,(H2,7,8,9)" +Q4H InChIKey InChI 1.03 JAIYUIOGVNRXEW-UHFFFAOYSA-N +Q4H SMILES_CANONICAL CACTVS 3.385 "Nc1ncncc1C#N" +Q4H SMILES CACTVS 3.385 "Nc1ncncc1C#N" +Q4H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(c(ncn1)N)C#N" +Q4H SMILES "OpenEye OEToolkits" 2.0.7 "c1c(c(ncn1)N)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -Q4H acedrg 243 "dictionary generator" -Q4H acedrg_database 11 "data source" -Q4H rdkit 2017.03.2 "Chemoinformatics tool" -Q4H refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +Q4H acedrg 326 "dictionary generator" +Q4H acedrg_database 12 "data source" +Q4H rdkit 2023.03.3 "Chemoinformatics tool" +Q4H servalcat 0.4.120 'optimization tool' diff --git a/q/Q55.cif b/q/Q55.cif index cf4aa6e05..a0fdca8b7 100644 --- a/q/Q55.cif +++ b/q/Q55.cif @@ -13,124 +13,179 @@ data_comp_Q55 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -Q55 N N NR5 0 33.476 11.826 -14.284 -Q55 C1 C CR16 0 35.785 10.971 -17.127 -Q55 C2 C CR6 0 36.739 11.957 -16.864 -Q55 O1 O O2 0 43.285 11.620 -15.280 -Q55 C19 C CH3 0 44.647 11.630 -15.734 -Q55 C15 C CR6 0 42.692 12.796 -15.097 -Q55 N4 N NRD6 0 43.010 13.489 -14.011 -Q55 C16 C CR16 0 42.415 14.678 -13.821 -Q55 C17 C CR16 0 41.489 15.220 -14.691 -Q55 C18 C CR16 0 41.149 14.510 -15.824 -Q55 C14 C CR6 0 41.746 13.262 -16.068 -Q55 N3 N NH1 0 41.432 12.493 -17.208 -Q55 C13 C CR6 0 40.234 12.349 -17.856 -Q55 N1 N NRD6 0 40.248 12.344 -19.214 -Q55 C12 C CR16 0 39.061 12.204 -19.809 -Q55 C11 C CR16 0 37.868 12.072 -19.120 -Q55 C10 C CR6 0 37.942 12.088 -17.733 -Q55 C C CR6 0 34.653 10.844 -16.318 -Q55 C20 C CSP 0 33.689 9.818 -16.614 -Q55 N5 N NSP 0 32.892 9.026 -16.857 -Q55 C5 C CR56 0 34.483 11.722 -15.230 -Q55 C4 C CR56 0 35.431 12.708 -14.969 -Q55 C3 C CR16 0 36.551 12.829 -15.775 -Q55 C7 C CT 0 35.028 13.521 -13.755 -Q55 C8 C CH3 0 34.542 14.905 -14.192 -Q55 C9 C CH2 0 36.198 13.664 -12.798 -Q55 O O OH1 0 35.785 14.275 -11.582 -Q55 C6 C CH2 0 33.879 12.679 -13.169 -Q55 N2 N NRD6 0 39.123 12.224 -17.102 -Q55 H2 H H 0 32.694 11.431 -14.343 -Q55 H H H 0 35.902 10.382 -17.858 -Q55 H17 H H 0 45.202 12.089 -15.082 -Q55 H19 H H 0 44.701 12.089 -16.588 -Q55 H18 H H 0 44.958 10.716 -15.838 -Q55 H14 H H 0 42.644 15.165 -13.050 -Q55 H15 H H 0 41.097 16.057 -14.517 -Q55 H16 H H 0 40.527 14.855 -16.426 -Q55 H13 H H 0 42.093 12.037 -17.554 -Q55 H12 H H 0 39.034 12.196 -20.759 -Q55 H11 H H 0 37.052 11.975 -19.565 -Q55 H1 H H 0 37.202 13.508 -15.590 -Q55 H7 H H 0 33.875 14.809 -14.891 -Q55 H6 H H 0 35.294 15.417 -14.529 -Q55 H5 H H 0 34.149 15.364 -13.433 -Q55 H8 H H 0 36.896 14.211 -13.217 -Q55 H9 H H 0 36.572 12.777 -12.606 -Q55 H10 H H 0 36.469 14.416 -11.100 -Q55 H4 H H 0 34.189 12.142 -12.411 -Q55 H3 H H 0 33.138 13.249 -12.877 +Q55 N N1 N NH1 0 -5.500 -0.555 -0.176 +Q55 C1 C1 C CR16 0 -2.397 -2.608 -0.106 +Q55 C2 C2 C CR6 0 -1.463 -1.577 -0.246 +Q55 O1 O1 O O 0 4.327 2.215 0.007 +Q55 C19 C3 C CH3 0 4.901 3.520 -0.213 +Q55 C15 C4 C CR6 0 5.069 1.248 0.570 +Q55 N4 N2 N N20 0 6.333 1.412 0.915 +Q55 C16 C5 C CR16 0 6.984 0.368 1.459 +Q55 C17 C6 C CR16 0 6.410 -0.852 1.661 +Q55 C18 C7 C CR16 0 5.091 -1.032 1.295 +Q55 C14 C8 C CR6 0 4.377 0.021 0.695 +Q55 N3 N3 N NH1 0 3.014 -0.049 0.311 +Q55 C13 C9 C CR6 0 2.156 -1.075 -0.014 +Q55 N1 N4 N N20 0 2.740 -2.257 -0.318 +Q55 C12 C10 C CR16 0 1.908 -3.244 -0.625 +Q55 C11 C11 C CR16 0 0.536 -3.115 -0.620 +Q55 C10 C12 C CR6 0 0.010 -1.862 -0.312 +Q55 C C13 C CR6 0 -3.769 -2.349 -0.051 +Q55 C20 C14 C CSP 0 -4.673 -3.456 0.118 +Q55 N5 N5 N NSP 0 -5.387 -4.334 0.251 +Q55 C5 C15 C CR56 0 -4.209 -1.024 -0.195 +Q55 C4 C16 C CR56 0 -3.304 0.017 -0.356 +Q55 C3 C17 C CR16 0 -1.945 -0.261 -0.394 +Q55 C7 C18 C CT 0 -4.047 1.341 -0.469 +Q55 C8 C19 C CH3 0 -3.678 2.065 -1.773 +Q55 C9 C20 C CH2 0 -3.748 2.219 0.767 +Q55 O O2 O OH1 0 -2.403 2.663 0.869 +Q55 C6 C21 C CH2 0 -5.523 0.869 -0.499 +Q55 N2 N6 N N20 0 0.835 -0.851 0.023 +Q55 H2 H2 H H 0 -6.204 -1.037 0.003 +Q55 H H H H 0 -2.104 -3.498 -0.004 +Q55 H17 H17 H H 0 5.188 3.896 0.636 +Q55 H19 H19 H H 0 4.236 4.101 -0.615 +Q55 H18 H18 H H 0 5.665 3.443 -0.808 +Q55 H14 H14 H H 0 7.883 0.491 1.711 +Q55 H15 H15 H H 0 6.901 -1.559 2.045 +Q55 H16 H16 H H 0 4.680 -1.863 1.424 +Q55 H13 H13 H H 0 2.623 0.737 0.269 +Q55 H12 H12 H H 0 2.276 -4.084 -0.851 +Q55 H11 H11 H H 0 -0.011 -3.835 -0.852 +Q55 H1 H1 H H 0 -1.330 0.452 -0.507 +Q55 H7 H7 H H 0 -4.208 2.882 -1.860 +Q55 H6 H6 H H 0 -3.857 1.481 -2.536 +Q55 H5 H5 H H 0 -2.728 2.297 -1.765 +Q55 H8 H8 H H 0 -3.968 1.706 1.578 +Q55 H9 H9 H H 0 -4.338 3.007 0.748 +Q55 H10 H10 H H 0 -2.329 3.135 1.567 +Q55 H4 H4 H H 0 -6.064 1.356 0.159 +Q55 H3 H3 H H 0 -5.922 1.004 -1.386 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +Q55 N N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(H){1|C<2>,2|C<3>,2|C<4>} +Q55 C1 C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]2)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +Q55 C2 C[6a](C[6a]C[6a]N[6a])(C[6a]C[5,6a]H)(C[6a]C[6a]H){1|C<2>,1|C<4>,1|H<1>,3|C<3>} +Q55 O1 O(C[6a]C[6a]N[6a])(CH3) +Q55 C19 C(OC[6a])(H)3 +Q55 C15 C[6a](C[6a]C[6a]N)(N[6a]C[6a])(OC){1|C<3>,2|H<1>} +Q55 N4 N[6a](C[6a]C[6a]H)(C[6a]C[6a]O){1|C<3>,1|H<1>,1|N<3>} +Q55 C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|O<2>} +Q55 C17 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|N<3>} +Q55 C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,1|N<2>,1|O<2>} +Q55 C14 C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(NC[6a]H){1|C<3>,1|H<1>} +Q55 N3 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +Q55 C13 C[6a](N[6a]C[6a])2(NC[6a]H){1|H<1>,2|C<3>} +Q55 N1 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){1|C<3>,1|H<1>} +Q55 C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|N<2>,1|N<3>} +Q55 C11 C[6a](C[6a]C[6a]N[6a])(C[6a]N[6a]H)(H){3|C<3>} +Q55 C10 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,1|N<3>,2|C<3>,3|H<1>} +Q55 C C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(CN){1|H<1>,2|C<3>,2|C<4>} +Q55 C20 C(C[6a]C[5,6a]C[6a])(N) +Q55 N5 N(CC[6a]) +Q55 C5 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(N[5]C[5]H){1|C<3>,2|C<4>,4|H<1>} +Q55 C4 C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]CC){1|C<2>,2|C<3>,3|H<1>} +Q55 C3 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]2)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>,3|C<4>} +Q55 C7 C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CHHO)(CH3){2|C<3>,2|H<1>} +Q55 C8 C(C[5]C[5,6a]C[5]C)(H)3 +Q55 C9 C(C[5]C[5,6a]C[5]C)(OH)(H)2 +Q55 O O(CC[5]HH)(H) +Q55 C6 C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(H)2{2|C<3>} +Q55 N2 N[6a](C[6a]C[6a]2)(C[6a]N[6a]N){1|H<1>,3|C<3>} +Q55 H2 H(N[5]C[5,6a]C[5]) +Q55 H H(C[6a]C[6a]2) +Q55 H17 H(CHHO) +Q55 H19 H(CHHO) +Q55 H18 H(CHHO) +Q55 H14 H(C[6a]C[6a]N[6a]) +Q55 H15 H(C[6a]C[6a]2) +Q55 H16 H(C[6a]C[6a]2) +Q55 H13 H(NC[6a]2) +Q55 H12 H(C[6a]C[6a]N[6a]) +Q55 H11 H(C[6a]C[6a]2) +Q55 H1 H(C[6a]C[5,6a]C[6a]) +Q55 H7 H(CC[5]HH) +Q55 H6 H(CC[5]HH) +Q55 H5 H(CC[5]HH) +Q55 H8 H(CC[5]HO) +Q55 H9 H(CC[5]HO) +Q55 H10 H(OC) +Q55 H4 H(C[5]C[5]N[5]H) +Q55 H3 H(C[5]C[5]N[5]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -Q55 N1 C12 DOUBLE y 1.331 0.0100 1.331 0.0100 -Q55 C12 C11 SINGLE y 1.381 0.0100 1.381 0.0100 -Q55 C13 N1 SINGLE y 1.353 0.0100 1.353 0.0100 -Q55 C11 C10 DOUBLE y 1.386 0.0100 1.386 0.0100 -Q55 N3 C13 SINGLE n 1.368 0.0100 1.368 0.0100 -Q55 C13 N2 DOUBLE y 1.342 0.0119 1.342 0.0119 -Q55 C10 N2 SINGLE y 1.341 0.0100 1.341 0.0100 -Q55 C2 C10 SINGLE n 1.489 0.0100 1.489 0.0100 -Q55 C14 N3 SINGLE n 1.404 0.0200 1.404 0.0200 -Q55 C20 N5 TRIPLE n 1.149 0.0200 1.149 0.0200 -Q55 C1 C2 DOUBLE y 1.391 0.0108 1.391 0.0108 -Q55 C1 C SINGLE y 1.392 0.0110 1.392 0.0110 -Q55 C C20 SINGLE n 1.439 0.0100 1.439 0.0100 -Q55 C2 C3 SINGLE y 1.403 0.0100 1.403 0.0100 -Q55 C C5 DOUBLE y 1.400 0.0159 1.400 0.0159 -Q55 O1 C19 SINGLE n 1.435 0.0110 1.435 0.0110 -Q55 O1 C15 SINGLE n 1.329 0.0100 1.329 0.0100 -Q55 C15 C14 DOUBLE y 1.416 0.0200 1.416 0.0200 -Q55 C18 C14 SINGLE y 1.398 0.0146 1.398 0.0146 -Q55 C4 C3 DOUBLE y 1.382 0.0100 1.382 0.0100 -Q55 C15 N4 SINGLE y 1.319 0.0115 1.319 0.0115 -Q55 C17 C18 DOUBLE y 1.377 0.0100 1.377 0.0100 -Q55 C5 C4 SINGLE y 1.392 0.0100 1.392 0.0100 -Q55 N C5 SINGLE n 1.379 0.0200 1.379 0.0200 -Q55 C4 C7 SINGLE n 1.519 0.0100 1.519 0.0100 -Q55 N4 C16 DOUBLE y 1.339 0.0100 1.339 0.0100 -Q55 N C6 SINGLE n 1.450 0.0200 1.450 0.0200 -Q55 C16 C17 SINGLE y 1.374 0.0152 1.374 0.0152 -Q55 C7 C8 SINGLE n 1.530 0.0100 1.530 0.0100 -Q55 C7 C6 SINGLE n 1.539 0.0136 1.539 0.0136 -Q55 C7 C9 SINGLE n 1.517 0.0161 1.517 0.0161 -Q55 C9 O SINGLE n 1.422 0.0100 1.422 0.0100 -Q55 N H2 SINGLE n 1.016 0.0100 0.878 0.0200 -Q55 C1 H SINGLE n 1.082 0.0130 0.946 0.0152 -Q55 C19 H17 SINGLE n 1.089 0.0100 0.971 0.0157 -Q55 C19 H19 SINGLE n 1.089 0.0100 0.971 0.0157 -Q55 C19 H18 SINGLE n 1.089 0.0100 0.971 0.0157 -Q55 C16 H14 SINGLE n 1.082 0.0130 0.940 0.0133 -Q55 C17 H15 SINGLE n 1.082 0.0130 0.941 0.0154 -Q55 C18 H16 SINGLE n 1.082 0.0130 0.932 0.0100 -Q55 N3 H13 SINGLE n 1.016 0.0100 0.874 0.0200 -Q55 C12 H12 SINGLE n 1.082 0.0130 0.950 0.0100 -Q55 C11 H11 SINGLE n 1.082 0.0130 0.935 0.0100 -Q55 C3 H1 SINGLE n 1.082 0.0130 0.959 0.0200 -Q55 C8 H7 SINGLE n 1.089 0.0100 0.970 0.0163 -Q55 C8 H6 SINGLE n 1.089 0.0100 0.970 0.0163 -Q55 C8 H5 SINGLE n 1.089 0.0100 0.970 0.0163 -Q55 C9 H8 SINGLE n 1.089 0.0100 0.981 0.0160 -Q55 C9 H9 SINGLE n 1.089 0.0100 0.981 0.0160 -Q55 O H10 SINGLE n 0.970 0.0120 0.848 0.0200 -Q55 C6 H4 SINGLE n 1.089 0.0100 0.979 0.0200 -Q55 C6 H3 SINGLE n 1.089 0.0100 0.979 0.0200 +Q55 N1 C12 DOUBLE y 1.330 0.0100 1.330 0.0100 +Q55 C12 C11 SINGLE y 1.381 0.0102 1.381 0.0102 +Q55 C13 N1 SINGLE y 1.353 0.0100 1.353 0.0100 +Q55 C11 C10 DOUBLE y 1.385 0.0115 1.385 0.0115 +Q55 N3 C13 SINGLE n 1.369 0.0100 1.369 0.0100 +Q55 C13 N2 DOUBLE y 1.336 0.0100 1.336 0.0100 +Q55 C10 N2 SINGLE y 1.341 0.0100 1.341 0.0100 +Q55 C2 C10 SINGLE n 1.487 0.0100 1.487 0.0100 +Q55 C14 N3 SINGLE n 1.388 0.0200 1.388 0.0200 +Q55 C20 N5 TRIPLE n 1.139 0.0127 1.139 0.0127 +Q55 C1 C2 DOUBLE y 1.392 0.0100 1.392 0.0100 +Q55 C1 C SINGLE y 1.400 0.0155 1.400 0.0155 +Q55 C C20 SINGLE n 1.439 0.0136 1.439 0.0136 +Q55 C2 C3 SINGLE y 1.403 0.0100 1.403 0.0100 +Q55 C C5 DOUBLE y 1.407 0.0129 1.407 0.0129 +Q55 O1 C19 SINGLE n 1.436 0.0136 1.436 0.0136 +Q55 O1 C15 SINGLE n 1.335 0.0120 1.335 0.0120 +Q55 C15 C14 DOUBLE y 1.409 0.0126 1.409 0.0126 +Q55 C18 C14 SINGLE y 1.402 0.0129 1.402 0.0129 +Q55 C4 C3 DOUBLE y 1.382 0.0108 1.382 0.0108 +Q55 C15 N4 SINGLE y 1.315 0.0100 1.315 0.0100 +Q55 C17 C18 DOUBLE y 1.384 0.0132 1.384 0.0132 +Q55 C5 C4 SINGLE y 1.391 0.0100 1.391 0.0100 +Q55 N C5 SINGLE n 1.383 0.0185 1.383 0.0185 +Q55 C4 C7 SINGLE n 1.514 0.0105 1.514 0.0105 +Q55 N4 C16 DOUBLE y 1.345 0.0100 1.345 0.0100 +Q55 N C6 SINGLE n 1.462 0.0118 1.462 0.0118 +Q55 C16 C17 SINGLE y 1.373 0.0197 1.373 0.0197 +Q55 C7 C8 SINGLE n 1.528 0.0106 1.528 0.0106 +Q55 C7 C6 SINGLE n 1.539 0.0109 1.539 0.0109 +Q55 C7 C9 SINGLE n 1.525 0.0160 1.525 0.0160 +Q55 C9 O SINGLE n 1.418 0.0116 1.418 0.0116 +Q55 N H2 SINGLE n 1.013 0.0120 0.872 0.0200 +Q55 C1 H SINGLE n 1.085 0.0150 0.945 0.0181 +Q55 C19 H17 SINGLE n 1.092 0.0100 0.971 0.0159 +Q55 C19 H19 SINGLE n 1.092 0.0100 0.971 0.0159 +Q55 C19 H18 SINGLE n 1.092 0.0100 0.971 0.0159 +Q55 C16 H14 SINGLE n 1.085 0.0150 0.942 0.0125 +Q55 C17 H15 SINGLE n 1.085 0.0150 0.942 0.0151 +Q55 C18 H16 SINGLE n 1.085 0.0150 0.937 0.0109 +Q55 N3 H13 SINGLE n 1.013 0.0120 0.876 0.0200 +Q55 C12 H12 SINGLE n 1.085 0.0150 0.945 0.0100 +Q55 C11 H11 SINGLE n 1.085 0.0150 0.934 0.0100 +Q55 C3 H1 SINGLE n 1.085 0.0150 0.949 0.0200 +Q55 C8 H7 SINGLE n 1.092 0.0100 0.976 0.0200 +Q55 C8 H6 SINGLE n 1.092 0.0100 0.976 0.0200 +Q55 C8 H5 SINGLE n 1.092 0.0100 0.976 0.0200 +Q55 C9 H8 SINGLE n 1.092 0.0100 0.984 0.0104 +Q55 C9 H9 SINGLE n 1.092 0.0100 0.984 0.0104 +Q55 O H10 SINGLE n 0.972 0.0180 0.846 0.0200 +Q55 C6 H4 SINGLE n 1.092 0.0100 0.980 0.0188 +Q55 C6 H3 SINGLE n 1.092 0.0100 0.980 0.0188 loop_ _chem_comp_angle.comp_id @@ -139,93 +194,93 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -Q55 C5 N C6 110.320 1.81 -Q55 C5 N H2 124.993 1.50 -Q55 C6 N H2 124.687 1.80 -Q55 C2 C1 C 120.272 1.50 -Q55 C2 C1 H 120.134 1.50 -Q55 C C1 H 119.594 1.50 -Q55 C10 C2 C1 120.334 1.50 -Q55 C10 C2 C3 120.310 1.50 -Q55 C1 C2 C3 119.356 1.50 -Q55 C19 O1 C15 117.100 1.50 -Q55 O1 C19 H17 109.390 1.50 -Q55 O1 C19 H19 109.390 1.50 -Q55 O1 C19 H18 109.390 1.50 -Q55 H17 C19 H19 109.509 1.50 -Q55 H17 C19 H18 109.509 1.50 -Q55 H19 C19 H18 109.509 1.50 -Q55 O1 C15 C14 119.203 1.50 -Q55 O1 C15 N4 118.562 2.62 -Q55 C14 C15 N4 122.235 2.22 -Q55 C15 N4 C16 116.949 1.50 -Q55 N4 C16 C17 123.529 1.50 -Q55 N4 C16 H14 117.913 1.60 -Q55 C17 C16 H14 118.558 1.50 -Q55 C18 C17 C16 119.147 1.50 -Q55 C18 C17 H15 120.266 1.50 -Q55 C16 C17 H15 120.587 1.50 -Q55 C14 C18 C17 120.066 1.50 -Q55 C14 C18 H16 119.733 1.50 -Q55 C17 C18 H16 120.201 1.50 -Q55 N3 C14 C15 120.516 2.27 -Q55 N3 C14 C18 121.410 2.70 -Q55 C15 C14 C18 118.074 2.86 -Q55 C13 N3 C14 129.158 2.21 -Q55 C13 N3 H13 114.680 1.54 -Q55 C14 N3 H13 116.162 2.39 -Q55 N1 C13 N3 117.370 2.94 -Q55 N1 C13 N2 124.322 1.50 -Q55 N3 C13 N2 118.308 2.95 -Q55 C12 N1 C13 115.561 1.50 -Q55 N1 C12 C11 123.910 1.50 -Q55 N1 C12 H12 118.014 1.50 -Q55 C11 C12 H12 118.076 1.50 -Q55 C12 C11 C10 117.355 1.50 -Q55 C12 C11 H11 121.367 1.50 -Q55 C10 C11 H11 121.278 1.50 -Q55 C11 C10 N2 121.437 1.50 -Q55 C11 C10 C2 122.398 1.50 -Q55 N2 C10 C2 116.166 1.50 -Q55 C1 C C20 119.236 3.00 -Q55 C1 C C5 119.230 1.50 -Q55 C20 C C5 121.533 2.02 -Q55 N5 C20 C 177.968 1.50 -Q55 C C5 C4 120.753 1.61 -Q55 C C5 N 131.209 2.01 -Q55 C4 C5 N 108.038 2.06 -Q55 C3 C4 C5 120.213 1.50 -Q55 C3 C4 C7 128.503 2.37 -Q55 C5 C4 C7 111.284 1.65 -Q55 C2 C3 C4 120.176 1.50 -Q55 C2 C3 H1 119.761 1.50 -Q55 C4 C3 H1 120.064 1.50 -Q55 C4 C7 C8 111.402 2.05 -Q55 C4 C7 C6 103.611 1.51 -Q55 C4 C7 C9 112.145 2.32 -Q55 C8 C7 C6 111.938 1.56 -Q55 C8 C7 C9 111.127 1.91 -Q55 C6 C7 C9 113.745 2.48 -Q55 C7 C8 H7 109.180 2.96 -Q55 C7 C8 H6 109.180 2.96 -Q55 C7 C8 H5 109.180 2.96 -Q55 H7 C8 H6 109.527 3.00 -Q55 H7 C8 H5 109.527 3.00 -Q55 H6 C8 H5 109.527 3.00 -Q55 C7 C9 O 109.648 2.81 -Q55 C7 C9 H8 109.253 1.50 -Q55 C7 C9 H9 109.253 1.50 -Q55 O C9 H8 109.269 1.50 -Q55 O C9 H9 109.269 1.50 -Q55 H8 C9 H9 108.335 1.56 -Q55 C9 O H10 108.898 3.00 -Q55 N C6 C7 102.354 1.84 -Q55 N C6 H4 110.965 1.50 -Q55 N C6 H3 110.965 1.50 -Q55 C7 C6 H4 110.766 1.50 -Q55 C7 C6 H3 110.766 1.50 -Q55 H4 C6 H3 109.055 1.50 -Q55 C13 N2 C10 117.415 1.50 +Q55 C5 N C6 110.354 3.00 +Q55 C5 N H2 124.561 3.00 +Q55 C6 N H2 125.085 3.00 +Q55 C2 C1 C 120.580 1.50 +Q55 C2 C1 H 119.736 1.50 +Q55 C C1 H 119.684 1.50 +Q55 C10 C2 C1 120.283 1.70 +Q55 C10 C2 C3 120.234 2.03 +Q55 C1 C2 C3 119.484 1.50 +Q55 C19 O1 C15 116.939 1.50 +Q55 O1 C19 H17 109.416 1.50 +Q55 O1 C19 H19 109.416 1.50 +Q55 O1 C19 H18 109.416 1.50 +Q55 H17 C19 H19 109.501 1.55 +Q55 H17 C19 H18 109.501 1.55 +Q55 H19 C19 H18 109.501 1.55 +Q55 O1 C15 C14 117.894 3.00 +Q55 O1 C15 N4 119.476 3.00 +Q55 C14 C15 N4 122.630 3.00 +Q55 C15 N4 C16 116.983 1.50 +Q55 N4 C16 C17 123.598 1.50 +Q55 N4 C16 H14 117.893 1.55 +Q55 C17 C16 H14 118.509 1.50 +Q55 C18 C17 C16 119.094 1.50 +Q55 C18 C17 H15 120.324 1.50 +Q55 C16 C17 H15 120.581 1.50 +Q55 C14 C18 C17 120.004 1.50 +Q55 C14 C18 H16 119.772 1.50 +Q55 C17 C18 H16 120.224 1.50 +Q55 N3 C14 C15 120.458 3.00 +Q55 N3 C14 C18 121.852 3.00 +Q55 C15 C14 C18 117.690 3.00 +Q55 C13 N3 C14 128.993 3.00 +Q55 C13 N3 H13 114.756 3.00 +Q55 C14 N3 H13 116.251 3.00 +Q55 N1 C13 N3 115.278 3.00 +Q55 N1 C13 N2 125.959 1.50 +Q55 N3 C13 N2 118.763 1.50 +Q55 C12 N1 C13 115.307 1.50 +Q55 N1 C12 C11 123.578 1.50 +Q55 N1 C12 H12 118.260 1.50 +Q55 C11 C12 H12 118.162 1.50 +Q55 C12 C11 C10 116.927 1.50 +Q55 C12 C11 H11 121.571 1.50 +Q55 C10 C11 H11 121.502 1.50 +Q55 C11 C10 N2 121.442 1.50 +Q55 C11 C10 C2 122.452 1.50 +Q55 N2 C10 C2 116.106 1.75 +Q55 C1 C C20 119.303 3.00 +Q55 C1 C C5 118.150 1.50 +Q55 C20 C C5 122.547 3.00 +Q55 N5 C20 C 180.000 3.00 +Q55 C C5 C4 120.949 1.84 +Q55 C C5 N 128.172 1.50 +Q55 C4 C5 N 110.878 1.50 +Q55 C3 C4 C5 120.457 1.50 +Q55 C3 C4 C7 129.019 3.00 +Q55 C5 C4 C7 110.524 1.50 +Q55 C2 C3 C4 120.380 1.50 +Q55 C2 C3 H1 119.633 1.50 +Q55 C4 C3 H1 119.987 1.50 +Q55 C4 C7 C8 111.638 3.00 +Q55 C4 C7 C6 100.941 1.50 +Q55 C4 C7 C9 109.765 3.00 +Q55 C8 C7 C6 111.224 1.50 +Q55 C8 C7 C9 110.671 2.80 +Q55 C6 C7 C9 113.530 3.00 +Q55 C7 C8 H7 109.543 1.50 +Q55 C7 C8 H6 109.543 1.50 +Q55 C7 C8 H5 109.543 1.50 +Q55 H7 C8 H6 109.427 1.50 +Q55 H7 C8 H5 109.427 1.50 +Q55 H6 C8 H5 109.427 1.50 +Q55 C7 C9 O 113.572 1.50 +Q55 C7 C9 H8 108.842 1.50 +Q55 C7 C9 H9 108.842 1.50 +Q55 O C9 H8 109.001 1.50 +Q55 O C9 H9 109.001 1.50 +Q55 H8 C9 H9 107.815 1.50 +Q55 C9 O H10 108.437 3.00 +Q55 N C6 C7 102.532 3.00 +Q55 N C6 H4 110.639 1.50 +Q55 N C6 H3 110.639 1.50 +Q55 C7 C6 H4 110.711 1.50 +Q55 C7 C6 H3 110.711 1.50 +Q55 H4 C6 H3 109.026 1.64 +Q55 C13 N2 C10 116.786 1.50 loop_ _chem_comp_tor.comp_id @@ -237,37 +292,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -Q55 sp2_sp2_3 C C5 N C6 180.000 5.0 2 -Q55 sp2_sp3_7 C5 N C6 C7 0.000 10.0 6 -Q55 sp2_sp2_13 C15 C14 N3 C13 180.000 5.0 2 -Q55 sp2_sp2_5 N1 C13 N3 C14 180.000 5.0 2 -Q55 const_sp2_sp2_2 N3 C13 N1 C12 180.000 5.0 2 -Q55 const_54 N3 C13 N2 C10 180.000 10.0 2 -Q55 const_sp2_sp2_3 C11 C12 N1 C13 0.000 5.0 2 -Q55 const_sp2_sp2_5 C10 C11 C12 N1 0.000 5.0 2 -Q55 const_sp2_sp2_9 N2 C10 C11 C12 0.000 5.0 2 -Q55 const_13 C11 C10 N2 C13 0.000 10.0 2 -Q55 other_tor_1 N5 C20 C C1 90.000 10.0 1 -Q55 const_51 C20 C C5 C4 180.000 10.0 2 -Q55 const_57 C20 C C1 C2 180.000 10.0 2 -Q55 const_34 C C1 C2 C10 180.000 10.0 2 -Q55 const_45 C3 C4 C5 C 0.000 10.0 2 -Q55 const_41 C2 C3 C4 C5 0.000 10.0 2 -Q55 sp2_sp3_5 C3 C4 C7 C8 -60.000 10.0 6 -Q55 sp3_sp3_20 C9 C7 C8 H7 -60.000 10.0 3 -Q55 sp3_sp3_26 C8 C7 C9 O 60.000 10.0 3 -Q55 sp3_sp3_2 N C6 C7 C8 60.000 10.0 3 -Q55 sp3_sp3_32 C7 C9 O H10 180.000 10.0 3 -Q55 sp2_sp2_9 C11 C10 C2 C1 180.000 5.0 2 -Q55 const_39 C10 C2 C3 C4 180.000 10.0 2 -Q55 sp3_sp3_11 H17 C19 O1 C15 -60.000 10.0 3 -Q55 sp2_sp2_17 C14 C15 O1 C19 180.000 5.0 2 -Q55 const_18 N3 C14 C15 O1 0.000 10.0 2 -Q55 const_60 O1 C15 N4 C16 180.000 10.0 2 -Q55 const_31 C17 C16 N4 C15 0.000 10.0 2 -Q55 const_27 N4 C16 C17 C18 0.000 10.0 2 -Q55 const_23 C16 C17 C18 C14 0.000 10.0 2 -Q55 const_21 N3 C14 C18 C17 180.000 10.0 2 +Q55 sp2_sp2_1 C C5 N C6 180.000 5.0 1 +Q55 sp2_sp3_1 C5 N C6 C7 0.000 20.0 6 +Q55 sp2_sp2_2 C15 C14 N3 C13 180.000 5.0 2 +Q55 sp2_sp2_3 N1 C13 N3 C14 180.000 5.0 2 +Q55 const_0 N3 C13 N1 C12 180.000 0.0 1 +Q55 const_1 N3 C13 N2 C10 180.000 0.0 1 +Q55 const_2 C11 C12 N1 C13 0.000 0.0 1 +Q55 const_3 C10 C11 C12 N1 0.000 0.0 1 +Q55 const_4 N2 C10 C11 C12 0.000 0.0 1 +Q55 const_5 C11 C10 N2 C13 0.000 0.0 1 +Q55 const_6 C20 C C5 C4 180.000 0.0 1 +Q55 const_7 C20 C C1 C2 180.000 0.0 1 +Q55 const_8 C C1 C2 C10 180.000 0.0 1 +Q55 const_9 C3 C4 C5 C 0.000 0.0 1 +Q55 const_10 C2 C3 C4 C5 0.000 0.0 1 +Q55 sp2_sp3_2 C3 C4 C7 C8 -60.000 20.0 6 +Q55 sp3_sp3_1 C9 C7 C8 H7 -60.000 10.0 3 +Q55 sp3_sp3_2 C8 C7 C9 O 60.000 10.0 3 +Q55 sp3_sp3_3 N C6 C7 C8 60.000 10.0 3 +Q55 sp3_sp3_4 C7 C9 O H10 180.000 10.0 3 +Q55 sp2_sp2_4 C11 C10 C2 C1 180.000 5.0 2 +Q55 const_11 C10 C2 C3 C4 180.000 0.0 1 +Q55 sp2_sp3_3 H17 C19 O1 C15 -60.000 20.0 3 +Q55 sp2_sp2_5 C14 C15 O1 C19 180.000 5.0 2 +Q55 const_12 N3 C14 C15 O1 0.000 0.0 1 +Q55 const_13 O1 C15 N4 C16 180.000 0.0 1 +Q55 const_14 C17 C16 N4 C15 0.000 0.0 1 +Q55 const_15 N4 C16 C17 C18 0.000 0.0 1 +Q55 const_16 C16 C17 C18 C14 0.000 0.0 1 +Q55 const_17 N3 C14 C18 C17 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -292,39 +346,68 @@ Q55 plan-1 C18 0.020 Q55 plan-1 H14 0.020 Q55 plan-1 H15 0.020 Q55 plan-1 H16 0.020 -Q55 plan-1 N3 0.020 -Q55 plan-1 N4 0.020 -Q55 plan-1 O1 0.020 +Q55 plan-1 N3 0.020 +Q55 plan-1 N4 0.020 +Q55 plan-1 O1 0.020 Q55 plan-2 C10 0.020 Q55 plan-2 C11 0.020 Q55 plan-2 C12 0.020 Q55 plan-2 C13 0.020 -Q55 plan-2 C2 0.020 +Q55 plan-2 C2 0.020 Q55 plan-2 H11 0.020 Q55 plan-2 H12 0.020 -Q55 plan-2 N1 0.020 -Q55 plan-2 N2 0.020 -Q55 plan-2 N3 0.020 -Q55 plan-3 C 0.020 -Q55 plan-3 C1 0.020 +Q55 plan-2 N1 0.020 +Q55 plan-2 N2 0.020 +Q55 plan-2 N3 0.020 +Q55 plan-3 C 0.020 +Q55 plan-3 C1 0.020 Q55 plan-3 C10 0.020 -Q55 plan-3 C2 0.020 +Q55 plan-3 C2 0.020 Q55 plan-3 C20 0.020 -Q55 plan-3 C3 0.020 -Q55 plan-3 C4 0.020 -Q55 plan-3 C5 0.020 -Q55 plan-3 C7 0.020 -Q55 plan-3 H 0.020 -Q55 plan-3 H1 0.020 -Q55 plan-3 N 0.020 -Q55 plan-4 C5 0.020 -Q55 plan-4 C6 0.020 -Q55 plan-4 H2 0.020 -Q55 plan-4 N 0.020 +Q55 plan-3 C3 0.020 +Q55 plan-3 C4 0.020 +Q55 plan-3 C5 0.020 +Q55 plan-3 C7 0.020 +Q55 plan-3 H 0.020 +Q55 plan-3 H1 0.020 +Q55 plan-3 N 0.020 +Q55 plan-4 C5 0.020 +Q55 plan-4 C6 0.020 +Q55 plan-4 H2 0.020 +Q55 plan-4 N 0.020 Q55 plan-5 C13 0.020 Q55 plan-5 C14 0.020 Q55 plan-5 H13 0.020 -Q55 plan-5 N3 0.020 +Q55 plan-5 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +Q55 ring-1 N NO +Q55 ring-1 C5 NO +Q55 ring-1 C4 NO +Q55 ring-1 C7 NO +Q55 ring-1 C6 NO +Q55 ring-2 C15 YES +Q55 ring-2 N4 YES +Q55 ring-2 C16 YES +Q55 ring-2 C17 YES +Q55 ring-2 C18 YES +Q55 ring-2 C14 YES +Q55 ring-3 C13 YES +Q55 ring-3 N1 YES +Q55 ring-3 C12 YES +Q55 ring-3 C11 YES +Q55 ring-3 C10 YES +Q55 ring-3 N2 YES +Q55 ring-4 C1 YES +Q55 ring-4 C2 YES +Q55 ring-4 C YES +Q55 ring-4 C5 YES +Q55 ring-4 C4 YES +Q55 ring-4 C3 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -332,19 +415,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -Q55 InChI InChI 1.03 InChI=1S/C21H20N6O2/c1-21(12-28)11-25-18-14(10-22)8-13(9-15(18)21)16-5-7-24-20(26-16)27-17-4-3-6-23-19(17)29-2/h3-9,25,28H,11-12H2,1-2H3,(H,24,26,27)/t21-/m0/s1 -Q55 InChIKey InChI 1.03 PTVSCHCHSJTBBB-NRFANRHFSA-N -Q55 SMILES_CANONICAL CACTVS 3.385 COc1ncccc1Nc2nccc(n2)c3cc(C#N)c4NC[C@@](C)(CO)c4c3 -Q55 SMILES CACTVS 3.385 COc1ncccc1Nc2nccc(n2)c3cc(C#N)c4NC[C](C)(CO)c4c3 -Q55 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@]1(CNc2c1cc(cc2C#N)c3ccnc(n3)Nc4cccnc4OC)CO -Q55 SMILES "OpenEye OEToolkits" 2.0.7 CC1(CNc2c1cc(cc2C#N)c3ccnc(n3)Nc4cccnc4OC)CO +Q55 InChI InChI 1.03 "InChI=1S/C21H20N6O2/c1-21(12-28)11-25-18-14(10-22)8-13(9-15(18)21)16-5-7-24-20(26-16)27-17-4-3-6-23-19(17)29-2/h3-9,25,28H,11-12H2,1-2H3,(H,24,26,27)/t21-/m0/s1" +Q55 InChIKey InChI 1.03 PTVSCHCHSJTBBB-NRFANRHFSA-N +Q55 SMILES_CANONICAL CACTVS 3.385 "COc1ncccc1Nc2nccc(n2)c3cc(C#N)c4NC[C@@](C)(CO)c4c3" +Q55 SMILES CACTVS 3.385 "COc1ncccc1Nc2nccc(n2)c3cc(C#N)c4NC[C](C)(CO)c4c3" +Q55 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@]1(CNc2c1cc(cc2C#N)c3ccnc(n3)Nc4cccnc4OC)CO" +Q55 SMILES "OpenEye OEToolkits" 2.0.7 "CC1(CNc2c1cc(cc2C#N)c3ccnc(n3)Nc4cccnc4OC)CO" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -Q55 acedrg 243 "dictionary generator" -Q55 acedrg_database 11 "data source" -Q55 rdkit 2017.03.2 "Chemoinformatics tool" -Q55 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +Q55 acedrg 326 "dictionary generator" +Q55 acedrg_database 12 "data source" +Q55 rdkit 2023.03.3 "Chemoinformatics tool" +Q55 servalcat 0.4.120 'optimization tool' diff --git a/q/Q5D.cif b/q/Q5D.cif index f3142fcb5..a771757ee 100644 --- a/q/Q5D.cif +++ b/q/Q5D.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,99 +7,140 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -Q5D Q5D 4-cyano-N-cyclopropyl-N-[(thiophen-2-yl)methyl]benzamide NON-POLYMER 34 20 . -# +Q5D Q5D "4-cyano-N-cyclopropyl-N-[(thiophen-2-yl)methyl]benzamide" NON-POLYMER 34 20 . + data_comp_Q5D -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -Q5D C4 C CR6 0 35.818 61.678 104.629 -Q5D C5 C CSP 0 37.023 61.938 105.376 -Q5D C6 C CR16 0 34.681 61.217 105.282 -Q5D N1 N N 0 31.798 61.743 101.456 -Q5D C7 C CR16 0 33.525 60.969 104.561 -Q5D C8 C CH1 0 31.806 63.192 101.653 -Q5D C9 C CH2 0 31.196 63.757 102.890 -Q5D C10 C CH2 0 30.506 63.918 101.583 -Q5D C11 C CH2 0 31.305 61.217 100.156 -Q5D C12 C CR5 0 32.338 60.500 99.361 -Q5D C13 C CR15 0 33.456 60.980 98.695 -Q5D C14 C CR15 0 34.186 59.924 98.044 -Q5D C15 C CR15 0 33.598 58.715 98.241 -Q5D N N NSP 0 37.961 62.150 106.005 -Q5D C3 C CR16 0 35.791 61.886 103.256 -Q5D C2 C CR16 0 34.628 61.633 102.542 -Q5D C1 C CR6 0 33.486 61.174 103.187 -Q5D C C C 0 32.229 60.901 102.420 -Q5D O O O 0 31.583 59.889 102.689 -Q5D S S S2 0 32.224 58.848 99.172 -Q5D H1 H H 0 34.692 61.074 106.212 -Q5D H2 H H 0 32.758 60.658 105.008 -Q5D H3 H H 0 32.594 63.666 101.296 -Q5D H4 H H 0 30.807 63.134 103.534 -Q5D H5 H H 0 31.617 64.547 103.282 -Q5D H6 H H 0 29.700 63.389 101.426 -Q5D H7 H H 0 30.505 64.806 101.176 -Q5D H8 H H 0 30.968 61.958 99.623 -Q5D H9 H H 0 30.560 60.615 100.326 -Q5D H10 H H 0 33.711 61.887 98.671 -Q5D H11 H H 0 34.973 60.061 97.544 -Q5D H12 H H 0 33.889 57.880 97.915 -Q5D H13 H H 0 36.557 62.198 102.807 -Q5D H14 H H 0 34.613 61.776 101.612 +Q5D C4 C1 C CR6 0 35.718 61.358 104.795 +Q5D C5 C2 C CSP 0 36.907 61.453 105.601 +Q5D C6 C3 C CR16 0 34.572 60.774 105.312 +Q5D N1 N1 N NH0 0 31.805 61.841 101.339 +Q5D C7 C4 C CR16 0 33.439 60.674 104.529 +Q5D C8 C5 C CH1 0 31.863 63.298 101.353 +Q5D C9 C6 C CH2 0 31.487 64.051 102.597 +Q5D C10 C7 C CH2 0 30.638 64.165 101.385 +Q5D C11 C8 C CH2 0 31.248 61.201 100.112 +Q5D C12 C9 C CR5 0 32.275 60.457 99.319 +Q5D C13 C10 C CR15 0 33.280 61.010 98.481 +Q5D C14 C11 C CR15 0 34.076 59.983 97.886 +Q5D C15 C12 C CR15 0 33.691 58.727 98.254 +Q5D N N2 N NSP 0 37.851 61.528 106.240 +Q5D C3 C13 C CR16 0 35.715 61.851 103.499 +Q5D C2 C14 C CR16 0 34.576 61.751 102.729 +Q5D C1 C15 C CR6 0 33.407 61.203 103.244 +Q5D C C16 C C 0 32.152 61.050 102.409 +Q5D O O1 O O 0 31.503 60.021 102.590 +Q5D S S1 S S2 0 32.377 58.763 99.314 +Q5D H1 H1 H H 0 34.566 60.436 106.193 +Q5D H2 H2 H H 0 32.662 60.288 104.895 +Q5D H3 H3 H H 0 32.633 63.672 100.844 +Q5D H4 H4 H H 0 31.106 63.555 103.348 +Q5D H5 H5 H H 0 32.034 64.823 102.846 +Q5D H6 H6 H H 0 29.767 63.720 101.396 +Q5D H7 H7 H H 0 30.664 65.007 100.888 +Q5D H8 H8 H H 0 30.538 60.580 100.367 +Q5D H9 H9 H H 0 30.847 61.878 99.533 +Q5D H10 H10 H H 0 33.403 61.934 98.339 +Q5D H11 H11 H H 0 34.789 60.154 97.302 +Q5D H12 H12 H H 0 34.103 57.938 97.958 +Q5D H13 H13 H H 0 36.490 62.249 103.140 +Q5D H14 H14 H H 0 34.584 62.092 101.853 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +Q5D C4 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +Q5D C5 C(C[6a]C[6a]2)(N) +Q5D C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +Q5D N1 N(C[3]C[3]2H)(CC[5a]HH)(CC[6a]O) +Q5D C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +Q5D C8 C[3](C[3]C[3]HH)2(NCC)(H) +Q5D C9 C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2 +Q5D C10 C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2 +Q5D C11 C(C[5a]C[5a]S[5a])(NC[3]C)(H)2 +Q5D C12 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN){2|H<1>} +Q5D C13 C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>} +Q5D C14 C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>} +Q5D C15 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>} +Q5D N N(CC[6a]) +Q5D C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +Q5D C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +Q5D C1 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +Q5D C C(C[6a]C[6a]2)(NC[3]C)(O) +Q5D O O(CC[6a]N) +Q5D S S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>} +Q5D H1 H(C[6a]C[6a]2) +Q5D H2 H(C[6a]C[6a]2) +Q5D H3 H(C[3]C[3]2N) +Q5D H4 H(C[3]C[3]2H) +Q5D H5 H(C[3]C[3]2H) +Q5D H6 H(C[3]C[3]2H) +Q5D H7 H(C[3]C[3]2H) +Q5D H8 H(CC[5a]HN) +Q5D H9 H(CC[5a]HN) +Q5D H10 H(C[5a]C[5a]2) +Q5D H11 H(C[5a]C[5a]2) +Q5D H12 H(C[5a]C[5a]S[5a]) +Q5D H13 H(C[6a]C[6a]2) +Q5D H14 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -Q5D C14 C15 DOUBLE y 1.343 0.0200 1.343 0.0200 -Q5D C13 C14 SINGLE y 1.417 0.0151 1.417 0.0151 -Q5D C15 S SINGLE y 1.695 0.0200 1.695 0.0200 -Q5D C12 C13 DOUBLE y 1.373 0.0200 1.373 0.0200 -Q5D C12 S SINGLE y 1.695 0.0200 1.695 0.0200 -Q5D C11 C12 SINGLE n 1.486 0.0105 1.486 0.0105 -Q5D N1 C11 SINGLE n 1.480 0.0125 1.480 0.0125 -Q5D C8 C10 SINGLE n 1.490 0.0100 1.490 0.0100 -Q5D C9 C10 SINGLE n 1.486 0.0159 1.486 0.0159 -Q5D N1 C8 SINGLE n 1.449 0.0200 1.449 0.0200 -Q5D N1 C SINGLE n 1.333 0.0200 1.333 0.0200 -Q5D C8 C9 SINGLE n 1.490 0.0100 1.490 0.0100 -Q5D C O DOUBLE n 1.230 0.0114 1.230 0.0114 -Q5D C1 C SINGLE n 1.495 0.0106 1.495 0.0106 -Q5D C2 C1 DOUBLE y 1.385 0.0100 1.385 0.0100 -Q5D C3 C2 SINGLE y 1.383 0.0120 1.383 0.0120 -Q5D C7 C1 SINGLE y 1.385 0.0100 1.385 0.0100 -Q5D C4 C3 DOUBLE y 1.386 0.0109 1.386 0.0109 -Q5D C6 C7 DOUBLE y 1.381 0.0100 1.381 0.0100 -Q5D C4 C6 SINGLE y 1.386 0.0109 1.386 0.0109 -Q5D C4 C5 SINGLE n 1.441 0.0112 1.441 0.0112 -Q5D C5 N TRIPLE n 1.149 0.0200 1.149 0.0200 -Q5D C6 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -Q5D C7 H2 SINGLE n 1.082 0.0130 0.941 0.0168 -Q5D C8 H3 SINGLE n 1.089 0.0100 0.987 0.0159 -Q5D C9 H4 SINGLE n 1.089 0.0100 0.977 0.0155 -Q5D C9 H5 SINGLE n 1.089 0.0100 0.977 0.0155 -Q5D C10 H6 SINGLE n 1.089 0.0100 0.977 0.0155 -Q5D C10 H7 SINGLE n 1.089 0.0100 0.977 0.0155 -Q5D C11 H8 SINGLE n 1.089 0.0100 0.973 0.0180 -Q5D C11 H9 SINGLE n 1.089 0.0100 0.973 0.0180 -Q5D C13 H10 SINGLE n 1.082 0.0130 0.942 0.0153 -Q5D C14 H11 SINGLE n 1.082 0.0130 0.942 0.0153 -Q5D C15 H12 SINGLE n 1.082 0.0130 0.942 0.0200 -Q5D C3 H13 SINGLE n 1.082 0.0130 0.941 0.0168 -Q5D C2 H14 SINGLE n 1.082 0.0130 0.941 0.0168 +Q5D C14 C15 DOUBLE y 1.360 0.0200 1.360 0.0200 +Q5D C13 C14 SINGLE y 1.419 0.0200 1.419 0.0200 +Q5D C15 S SINGLE y 1.696 0.0200 1.696 0.0200 +Q5D C12 C13 DOUBLE y 1.416 0.0200 1.416 0.0200 +Q5D C12 S SINGLE y 1.705 0.0194 1.705 0.0194 +Q5D C11 C12 SINGLE n 1.496 0.0104 1.496 0.0104 +Q5D N1 C11 SINGLE n 1.470 0.0140 1.470 0.0140 +Q5D C8 C10 SINGLE n 1.498 0.0100 1.498 0.0100 +Q5D C9 C10 SINGLE n 1.484 0.0200 1.484 0.0200 +Q5D N1 C8 SINGLE n 1.443 0.0100 1.443 0.0100 +Q5D N1 C SINGLE n 1.360 0.0100 1.360 0.0100 +Q5D C8 C9 SINGLE n 1.498 0.0100 1.498 0.0100 +Q5D C O DOUBLE n 1.227 0.0103 1.227 0.0103 +Q5D C1 C SINGLE n 1.504 0.0102 1.504 0.0102 +Q5D C2 C1 DOUBLE y 1.386 0.0100 1.386 0.0100 +Q5D C3 C2 SINGLE y 1.378 0.0100 1.378 0.0100 +Q5D C7 C1 SINGLE y 1.386 0.0100 1.386 0.0100 +Q5D C4 C3 DOUBLE y 1.388 0.0115 1.388 0.0115 +Q5D C6 C7 DOUBLE y 1.381 0.0100 1.381 0.0100 +Q5D C4 C6 SINGLE y 1.388 0.0115 1.388 0.0115 +Q5D C4 C5 SINGLE n 1.440 0.0107 1.440 0.0107 +Q5D C5 N TRIPLE n 1.143 0.0104 1.143 0.0104 +Q5D C6 H1 SINGLE n 1.085 0.0150 0.943 0.0163 +Q5D C7 H2 SINGLE n 1.085 0.0150 0.942 0.0169 +Q5D C8 H3 SINGLE n 1.092 0.0100 0.996 0.0100 +Q5D C9 H4 SINGLE n 1.092 0.0100 0.978 0.0132 +Q5D C9 H5 SINGLE n 1.092 0.0100 0.978 0.0132 +Q5D C10 H6 SINGLE n 1.092 0.0100 0.978 0.0132 +Q5D C10 H7 SINGLE n 1.092 0.0100 0.978 0.0132 +Q5D C11 H8 SINGLE n 1.092 0.0100 0.977 0.0109 +Q5D C11 H9 SINGLE n 1.092 0.0100 0.977 0.0109 +Q5D C13 H10 SINGLE n 1.085 0.0150 0.943 0.0157 +Q5D C14 H11 SINGLE n 1.085 0.0150 0.938 0.0125 +Q5D C15 H12 SINGLE n 1.085 0.0150 0.938 0.0119 +Q5D C3 H13 SINGLE n 1.085 0.0150 0.943 0.0163 +Q5D C2 H14 SINGLE n 1.085 0.0150 0.942 0.0169 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -108,68 +148,69 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -Q5D C3 C4 C6 120.103 1.50 -Q5D C3 C4 C5 119.949 1.50 -Q5D C6 C4 C5 119.949 1.50 -Q5D C4 C5 N 177.968 1.50 -Q5D C7 C6 C4 119.833 1.50 -Q5D C7 C6 H1 119.821 1.50 -Q5D C4 C6 H1 120.346 1.50 -Q5D C11 N1 C8 118.887 3.00 -Q5D C11 N1 C 120.586 2.13 -Q5D C8 N1 C 120.528 2.85 -Q5D C1 C7 C6 120.600 1.50 -Q5D C1 C7 H2 119.797 1.50 -Q5D C6 C7 H2 119.603 1.50 -Q5D C10 C8 N1 118.171 2.10 -Q5D C10 C8 C9 60.272 1.50 -Q5D C10 C8 H3 116.756 1.50 -Q5D N1 C8 C9 118.171 2.10 -Q5D N1 C8 H3 116.114 1.50 -Q5D C9 C8 H3 116.756 1.50 -Q5D C10 C9 C8 60.005 1.50 -Q5D C10 C9 H4 117.795 1.50 -Q5D C10 C9 H5 117.795 1.50 -Q5D C8 C9 H4 117.644 1.50 -Q5D C8 C9 H5 117.644 1.50 -Q5D H4 C9 H5 115.138 1.50 -Q5D C8 C10 C9 60.005 1.50 -Q5D C8 C10 H6 117.644 1.50 -Q5D C8 C10 H7 117.644 1.50 -Q5D C9 C10 H6 117.795 1.50 -Q5D C9 C10 H7 117.795 1.50 -Q5D H6 C10 H7 115.138 1.50 -Q5D C12 C11 N1 113.840 1.50 -Q5D C12 C11 H8 108.978 1.50 -Q5D C12 C11 H9 108.978 1.50 -Q5D N1 C11 H8 108.857 1.50 -Q5D N1 C11 H9 108.857 1.50 -Q5D H8 C11 H9 107.966 1.50 -Q5D C13 C12 S 108.313 3.00 -Q5D C13 C12 C11 131.838 2.45 -Q5D S C12 C11 119.849 3.00 -Q5D C14 C13 C12 107.709 1.50 -Q5D C14 C13 H10 125.900 1.50 -Q5D C12 C13 H10 126.392 1.50 -Q5D C15 C14 C13 107.351 1.50 -Q5D C15 C14 H11 126.690 1.50 -Q5D C13 C14 H11 125.960 1.50 -Q5D C14 C15 S 108.313 3.00 -Q5D C14 C15 H12 128.471 2.40 -Q5D S C15 H12 123.215 3.00 -Q5D C2 C3 C4 119.833 1.50 -Q5D C2 C3 H13 119.821 1.50 -Q5D C4 C3 H13 120.346 1.50 -Q5D C1 C2 C3 120.600 1.50 -Q5D C1 C2 H14 119.797 1.50 -Q5D C3 C2 H14 119.603 1.50 -Q5D C C1 C2 120.485 2.89 -Q5D C C1 C7 120.485 2.89 -Q5D C2 C1 C7 119.030 1.50 -Q5D N1 C O 120.462 2.27 -Q5D N1 C C1 120.509 3.00 -Q5D O C C1 119.029 1.50 -Q5D C15 S C12 108.313 3.00 +Q5D C3 C4 C6 120.117 1.50 +Q5D C3 C4 C5 119.942 1.50 +Q5D C6 C4 C5 119.942 1.50 +Q5D C4 C5 N 180.000 3.00 +Q5D C7 C6 C4 119.793 1.50 +Q5D C7 C6 H1 119.865 1.50 +Q5D C4 C6 H1 120.342 1.50 +Q5D C11 N1 C8 117.371 1.50 +Q5D C11 N1 C 120.096 3.00 +Q5D C8 N1 C 122.532 1.50 +Q5D C1 C7 C6 120.598 1.50 +Q5D C1 C7 H2 119.794 1.50 +Q5D C6 C7 H2 119.608 1.50 +Q5D C10 C8 N1 119.133 3.00 +Q5D C10 C8 C9 59.858 1.50 +Q5D C10 C8 H3 116.472 1.50 +Q5D N1 C8 C9 119.133 3.00 +Q5D N1 C8 H3 115.687 1.50 +Q5D C9 C8 H3 116.472 1.50 +Q5D C10 C9 C8 60.089 1.50 +Q5D C10 C9 H4 117.837 1.50 +Q5D C10 C9 H5 117.837 1.50 +Q5D C8 C9 H4 117.762 1.50 +Q5D C8 C9 H5 117.762 1.50 +Q5D H4 C9 H5 114.989 1.50 +Q5D C8 C10 C9 60.089 1.50 +Q5D C8 C10 H6 117.762 1.50 +Q5D C8 C10 H7 117.762 1.50 +Q5D C9 C10 H6 117.837 1.50 +Q5D C9 C10 H7 117.837 1.50 +Q5D H6 C10 H7 114.989 1.50 +Q5D C12 C11 N1 113.404 1.50 +Q5D C12 C11 H8 108.921 1.50 +Q5D C12 C11 H9 108.921 1.50 +Q5D N1 C11 H8 108.895 1.50 +Q5D N1 C11 H9 108.895 1.50 +Q5D H8 C11 H9 107.914 1.50 +Q5D C13 C12 S 110.959 3.00 +Q5D C13 C12 C11 127.033 1.50 +Q5D S C12 C11 122.007 1.74 +Q5D C14 C13 C12 108.959 3.00 +Q5D C14 C13 H10 125.303 2.04 +Q5D C12 C13 H10 125.738 3.00 +Q5D C15 C14 C13 112.169 2.38 +Q5D C15 C14 H11 123.847 1.50 +Q5D C13 C14 H11 123.984 1.50 +Q5D C14 C15 S 112.117 1.50 +Q5D C14 C15 H12 124.266 2.36 +Q5D S C15 H12 123.616 2.63 +Q5D C2 C3 C4 119.793 1.50 +Q5D C2 C3 H13 119.865 1.50 +Q5D C4 C3 H13 120.342 1.50 +Q5D C1 C2 C3 120.598 1.50 +Q5D C1 C2 H14 119.794 1.50 +Q5D C3 C2 H14 119.608 1.50 +Q5D C C1 C2 120.449 3.00 +Q5D C C1 C7 120.449 3.00 +Q5D C2 C1 C7 119.102 1.50 +Q5D N1 C O 120.868 3.00 +Q5D N1 C C1 119.749 3.00 +Q5D O C C1 119.383 1.80 +Q5D C15 S C12 95.795 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -180,25 +221,25 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -Q5D other_tor_1 N C5 C4 C3 90.000 10.0 1 -Q5D const_18 H13 C3 C4 C5 0.000 10.0 2 -Q5D other_tor_2 N C5 C4 C6 -90.000 10.0 1 -Q5D const_sp2_sp2_7 H10 C13 C14 C15 180.000 5.0 2 -Q5D const_11 H11 C14 C15 S 180.000 10.0 2 -Q5D const_15 C2 C3 C4 C6 0.000 10.0 2 -Q5D const_21 H14 C2 C3 C4 180.000 10.0 2 -Q5D const_27 C2 C1 C7 C6 0.000 10.0 2 -Q5D sp2_sp2_8 O C C1 C7 180.000 5.0 2 -Q5D const_33 H1 C6 C7 C1 180.000 10.0 2 -Q5D sp3_sp3_20 C10 C8 C9 H4 -60.000 10.0 3 -Q5D sp2_sp3_16 C N1 C8 C9 180.000 10.0 6 -Q5D sp2_sp3_13 C11 N1 C8 C9 0.000 10.0 6 -Q5D const_31 C4 C6 C7 C1 0.000 10.0 2 -Q5D sp3_sp3_25 H3 C8 C9 C10 -60.000 10.0 3 -Q5D sp3_sp3_1 C9 C10 C8 N1 60.000 10.0 3 -Q5D sp2_sp3_4 S C12 C11 H8 -30.000 10.0 6 -Q5D const_sp2_sp2_5 C12 C13 C14 C15 0.000 5.0 2 -Q5D sp2_sp3_2 C13 C12 C11 N1 -90.000 10.0 6 +Q5D const_0 C2 C3 C4 C5 180.000 0.0 1 +Q5D const_1 C5 C4 C6 H1 0.000 0.0 1 +Q5D const_2 C12 C13 C14 C15 0.000 0.0 1 +Q5D const_3 C13 C14 C15 S 0.000 0.0 1 +Q5D const_4 C14 C15 S C12 0.000 0.0 1 +Q5D const_5 C1 C2 C3 C4 0.000 0.0 1 +Q5D const_6 C C1 C2 C3 180.000 0.0 1 +Q5D sp2_sp2_1 N1 C C1 C7 0.000 5.0 2 +Q5D const_7 C4 C6 C7 C1 0.000 0.0 1 +Q5D sp2_sp2_2 O C N1 C11 0.000 5.0 2 +Q5D sp2_sp3_1 C11 N1 C8 C10 120.000 20.0 6 +Q5D sp2_sp3_2 C N1 C11 C12 -60.000 20.0 6 +Q5D const_8 C C1 C7 C6 180.000 0.0 1 +Q5D sp3_sp3_1 N1 C8 C9 H4 180.000 10.0 3 +Q5D sp3_sp3_2 C9 C10 C8 N1 60.000 10.0 3 +Q5D sp2_sp3_3 C13 C12 C11 N1 -90.000 20.0 6 +Q5D const_9 C11 C12 C13 C14 180.000 0.0 1 +Q5D const_10 C11 C12 S C15 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -207,60 +248,83 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -Q5D chir_1 C8 N1 C10 C9 both +Q5D chir_1 C8 N1 C10 C9 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -Q5D plan-1 C 0.020 -Q5D plan-1 C1 0.020 -Q5D plan-1 C2 0.020 -Q5D plan-1 C3 0.020 -Q5D plan-1 C4 0.020 -Q5D plan-1 C5 0.020 -Q5D plan-1 C6 0.020 -Q5D plan-1 C7 0.020 -Q5D plan-1 H1 0.020 -Q5D plan-1 H13 0.020 -Q5D plan-1 H14 0.020 -Q5D plan-1 H2 0.020 -Q5D plan-2 C11 0.020 -Q5D plan-2 C12 0.020 -Q5D plan-2 C13 0.020 -Q5D plan-2 C14 0.020 -Q5D plan-2 C15 0.020 -Q5D plan-2 H10 0.020 -Q5D plan-2 H11 0.020 -Q5D plan-2 H12 0.020 -Q5D plan-2 S 0.020 -Q5D plan-3 C 0.020 -Q5D plan-3 C11 0.020 -Q5D plan-3 C8 0.020 -Q5D plan-3 N1 0.020 -Q5D plan-4 C 0.020 -Q5D plan-4 C1 0.020 -Q5D plan-4 N1 0.020 -Q5D plan-4 O 0.020 +Q5D plan-1 C 0.020 +Q5D plan-1 C1 0.020 +Q5D plan-1 C2 0.020 +Q5D plan-1 C3 0.020 +Q5D plan-1 C4 0.020 +Q5D plan-1 C5 0.020 +Q5D plan-1 C6 0.020 +Q5D plan-1 C7 0.020 +Q5D plan-1 H1 0.020 +Q5D plan-1 H13 0.020 +Q5D plan-1 H14 0.020 +Q5D plan-1 H2 0.020 +Q5D plan-2 C11 0.020 +Q5D plan-2 C12 0.020 +Q5D plan-2 C13 0.020 +Q5D plan-2 C14 0.020 +Q5D plan-2 C15 0.020 +Q5D plan-2 H10 0.020 +Q5D plan-2 H11 0.020 +Q5D plan-2 H12 0.020 +Q5D plan-2 S 0.020 +Q5D plan-3 C 0.020 +Q5D plan-3 C11 0.020 +Q5D plan-3 C8 0.020 +Q5D plan-3 N1 0.020 +Q5D plan-4 C 0.020 +Q5D plan-4 C1 0.020 +Q5D plan-4 N1 0.020 +Q5D plan-4 O 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +Q5D ring-1 C4 YES +Q5D ring-1 C6 YES +Q5D ring-1 C7 YES +Q5D ring-1 C3 YES +Q5D ring-1 C2 YES +Q5D ring-1 C1 YES +Q5D ring-2 C12 YES +Q5D ring-2 C13 YES +Q5D ring-2 C14 YES +Q5D ring-2 C15 YES +Q5D ring-2 S YES +Q5D ring-3 C8 NO +Q5D ring-3 C9 NO +Q5D ring-3 C10 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -Q5D SMILES ACDLabs 12.01 c1(ccc(cc1)C(N(C2CC2)Cc3sccc3)=O)C#N -Q5D InChI InChI 1.03 InChI=1S/C16H14N2OS/c17-10-12-3-5-13(6-4-12)16(19)18(14-7-8-14)11-15-2-1-9-20-15/h1-6,9,14H,7-8,11H2 -Q5D InChIKey InChI 1.03 WYAGGMZTARRIDX-UHFFFAOYSA-N -Q5D SMILES_CANONICAL CACTVS 3.385 O=C(N(Cc1sccc1)C2CC2)c3ccc(cc3)C#N -Q5D SMILES CACTVS 3.385 O=C(N(Cc1sccc1)C2CC2)c3ccc(cc3)C#N -Q5D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(sc1)CN(C2CC2)C(=O)c3ccc(cc3)C#N -Q5D SMILES "OpenEye OEToolkits" 2.0.7 c1cc(sc1)CN(C2CC2)C(=O)c3ccc(cc3)C#N +Q5D SMILES ACDLabs 12.01 "c1(ccc(cc1)C(N(C2CC2)Cc3sccc3)=O)C#N" +Q5D InChI InChI 1.03 "InChI=1S/C16H14N2OS/c17-10-12-3-5-13(6-4-12)16(19)18(14-7-8-14)11-15-2-1-9-20-15/h1-6,9,14H,7-8,11H2" +Q5D InChIKey InChI 1.03 WYAGGMZTARRIDX-UHFFFAOYSA-N +Q5D SMILES_CANONICAL CACTVS 3.385 "O=C(N(Cc1sccc1)C2CC2)c3ccc(cc3)C#N" +Q5D SMILES CACTVS 3.385 "O=C(N(Cc1sccc1)C2CC2)c3ccc(cc3)C#N" +Q5D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(sc1)CN(C2CC2)C(=O)c3ccc(cc3)C#N" +Q5D SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(sc1)CN(C2CC2)C(=O)c3ccc(cc3)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -Q5D acedrg 243 "dictionary generator" -Q5D acedrg_database 11 "data source" -Q5D rdkit 2017.03.2 "Chemoinformatics tool" -Q5D refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +Q5D acedrg 326 "dictionary generator" +Q5D acedrg_database 12 "data source" +Q5D rdkit 2023.03.3 "Chemoinformatics tool" +Q5D servalcat 0.4.120 'optimization tool' diff --git a/q/Q5J.cif b/q/Q5J.cif index 5523e3958..614156a50 100644 --- a/q/Q5J.cif +++ b/q/Q5J.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,111 +7,158 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -Q5J Q5J 4-(aminomethyl)-N-(3-cyano-4-methyl-1H-indol-7-yl)benzene-1-sulfonamide NON-POLYMER 40 24 . -# +Q5J Q5J "4-(aminomethyl)-N-(3-cyano-4-methyl-1H-indol-7-yl)benzene-1-sulfonamide" NON-POLYMER 40 24 . + data_comp_Q5J -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -Q5J C1 C CR16 0 0.907 -14.256 58.589 -Q5J C2 C CR16 0 -0.271 -14.066 57.865 -Q5J C3 C CR6 0 -1.425 -13.642 58.490 -Q5J O1 O O 0 -4.159 -12.406 56.153 -Q5J O2 O O 0 -2.452 -14.016 55.389 -Q5J C11 C CR6 0 -1.707 -11.598 55.981 -Q5J C12 C CR16 0 -0.965 -11.528 54.811 -Q5J C13 C CR16 0 -0.088 -10.473 54.618 -Q5J C14 C CR6 0 0.056 -9.478 55.577 -Q5J C15 C CR16 0 -0.699 -9.561 56.740 -Q5J C16 C CR16 0 -1.581 -10.610 56.946 -Q5J C17 C CH2 0 1.014 -8.331 55.358 -Q5J C10 C CR15 0 -1.884 -12.917 61.995 -Q5J C4 C CR56 0 -1.384 -13.420 59.863 -Q5J C5 C CR56 0 -0.208 -13.606 60.616 -Q5J C6 C CR6 0 0.970 -14.036 59.962 -Q5J C7 C CH3 0 2.251 -14.249 60.717 -Q5J C8 C CR5 0 -0.554 -13.278 61.973 -Q5J C9 C CSP 0 0.298 -13.309 63.113 -Q5J N1 N NSP 0 0.949 -13.367 64.060 -Q5J N2 N NR5 0 -2.377 -13.005 60.723 -Q5J N3 N NH1 0 -2.638 -13.450 57.769 -Q5J N4 N NT2 0 0.403 -7.229 54.607 -Q5J S1 S S3 0 -2.830 -12.927 56.236 -Q5J H1 H H 0 1.690 -14.544 58.140 -Q5J H2 H H 0 -0.275 -14.226 56.937 -Q5J H3 H H 0 -1.052 -12.193 54.153 -Q5J H4 H H 0 0.417 -10.431 53.823 -Q5J H5 H H 0 -0.612 -8.894 57.401 -Q5J H6 H H 0 -2.086 -10.656 57.737 -Q5J H7 H H 0 1.805 -8.629 54.852 -Q5J H8 H H 0 1.326 -7.967 56.218 -Q5J H9 H H 0 -2.387 -12.652 62.744 -Q5J H10 H H 0 2.094 -14.863 61.453 -Q5J H11 H H 0 2.566 -13.400 61.066 -Q5J H12 H H 0 2.924 -14.623 60.124 -Q5J H13 H H 0 -3.204 -12.823 60.494 -Q5J H14 H H 0 -3.364 -13.635 58.196 -Q5J H15 H H 0 1.104 -6.572 54.520 -Q5J H16 H H 0 0.240 -7.590 53.727 +Q5J C1 C1 C CR16 0 0.985 -14.133 58.630 +Q5J C2 C2 C CR16 0 -0.153 -13.792 57.925 +Q5J C3 C3 C CR6 0 -1.361 -13.544 58.570 +Q5J O1 O1 O O 0 -4.125 -12.375 56.145 +Q5J O2 O2 O O 0 -2.377 -14.007 55.547 +Q5J C11 C4 C CR6 0 -1.703 -11.509 55.876 +Q5J C12 C5 C CR16 0 -0.962 -11.528 54.704 +Q5J C13 C6 C CR16 0 -0.120 -10.470 54.414 +Q5J C14 C7 C CR6 0 0.001 -9.391 55.279 +Q5J C15 C8 C CR16 0 -0.752 -9.390 56.447 +Q5J C16 C9 C CR16 0 -1.598 -10.439 56.750 +Q5J C17 C10 C CH2 0 0.922 -8.240 54.952 +Q5J C10 C11 C CR15 0 -1.954 -13.637 62.121 +Q5J C4 C12 C CR56 0 -1.370 -13.634 59.956 +Q5J C5 C13 C CR56 0 -0.203 -13.979 60.703 +Q5J C6 C14 C CR6 0 1.004 -14.233 60.015 +Q5J C7 C15 C CH3 0 2.279 -14.605 60.722 +Q5J C8 C16 C CR5 0 -0.613 -13.972 62.084 +Q5J C9 C17 C CSP 0 0.162 -14.246 63.245 +Q5J N1 N1 N NSP 0 0.786 -14.465 64.177 +Q5J N2 N2 N NH1 0 -2.400 -13.437 60.848 +Q5J N3 N3 N NH1 0 -2.573 -13.179 57.865 +Q5J N4 N4 N N32 0 0.350 -7.190 54.135 +Q5J S1 S1 S S3 0 -2.780 -12.841 56.271 +Q5J H1 H1 H H 0 1.793 -14.302 58.160 +Q5J H2 H2 H H 0 -0.114 -13.740 56.987 +Q5J H3 H3 H H 0 -1.031 -12.250 54.111 +Q5J H4 H4 H H 0 0.384 -10.486 53.616 +Q5J H5 H5 H H 0 -0.683 -8.663 57.046 +Q5J H6 H6 H H 0 -2.098 -10.428 57.543 +Q5J H7 H7 H H 0 1.233 -7.840 55.791 +Q5J H8 H8 H H 0 1.710 -8.594 54.489 +Q5J H9 H9 H H 0 -2.476 -13.559 62.896 +Q5J H10 H10 H H 0 2.381 -14.058 61.516 +Q5J H11 H11 H H 0 3.040 -14.462 60.138 +Q5J H12 H12 H H 0 2.246 -15.540 60.980 +Q5J H13 H13 H H 0 -3.221 -13.218 60.642 +Q5J H14 H14 H H 0 -3.307 -13.132 58.329 +Q5J H15 H15 H H 0 0.972 -6.552 53.994 +Q5J H16 H16 H H 0 -0.345 -6.819 54.573 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +Q5J C1 C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(H){1|N<3>,2|C<3>} +Q5J C2 C[6a](C[6a]C[5a,6a]N)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +Q5J C3 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(NHS){2|H<1>,3|C<3>} +Q5J O1 O(SC[6a]NO) +Q5J O2 O(SC[6a]NO) +Q5J C11 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +Q5J C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +Q5J C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +Q5J C14 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +Q5J C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +Q5J C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +Q5J C17 C(C[6a]C[6a]2)(NHH)(H)2 +Q5J C10 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>} +Q5J C4 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]N)(N[5a]C[5a]H){1|C<2>,1|C<3>,1|C<4>,2|H<1>} +Q5J C5 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]C){1|C<3>,1|N<3>,3|H<1>} +Q5J C6 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(CH3){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +Q5J C7 C(C[6a]C[5a,6a]C[6a])(H)3 +Q5J C8 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN){1|C<4>,1|H<1>,2|C<3>} +Q5J C9 C(C[5a]C[5a,6a]C[5a])(N) +Q5J N1 N(CC[5a]) +Q5J N2 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<2>,1|N<3>,2|C<3>} +Q5J N3 N(C[6a]C[5a,6a]C[6a])(SC[6a]OO)(H) +Q5J N4 N(CC[6a]HH)(H)2 +Q5J S1 S(C[6a]C[6a]2)(NC[6a]H)(O)2 +Q5J H1 H(C[6a]C[6a]2) +Q5J H2 H(C[6a]C[6a]2) +Q5J H3 H(C[6a]C[6a]2) +Q5J H4 H(C[6a]C[6a]2) +Q5J H5 H(C[6a]C[6a]2) +Q5J H6 H(C[6a]C[6a]2) +Q5J H7 H(CC[6a]HN) +Q5J H8 H(CC[6a]HN) +Q5J H9 H(C[5a]C[5a]N[5a]) +Q5J H10 H(CC[6a]HH) +Q5J H11 H(CC[6a]HH) +Q5J H12 H(CC[6a]HH) +Q5J H13 H(N[5a]C[5a,6a]C[5a]) +Q5J H14 H(NC[6a]S) +Q5J H15 H(NCH) +Q5J H16 H(NCH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -Q5J C17 N4 SINGLE n 1.467 0.0144 1.467 0.0144 -Q5J C14 C17 SINGLE n 1.510 0.0100 1.510 0.0100 -Q5J C13 C14 SINGLE y 1.386 0.0100 1.386 0.0100 -Q5J C12 C13 DOUBLE y 1.382 0.0100 1.382 0.0100 -Q5J C14 C15 DOUBLE y 1.386 0.0100 1.386 0.0100 -Q5J C11 C12 SINGLE y 1.383 0.0100 1.383 0.0100 -Q5J C15 C16 SINGLE y 1.382 0.0100 1.382 0.0100 -Q5J O2 S1 DOUBLE n 1.430 0.0100 1.430 0.0100 -Q5J C11 C16 DOUBLE y 1.383 0.0100 1.383 0.0100 -Q5J C11 S1 SINGLE n 1.757 0.0100 1.757 0.0100 -Q5J O1 S1 DOUBLE n 1.430 0.0100 1.430 0.0100 -Q5J N3 S1 SINGLE n 1.629 0.0114 1.629 0.0114 -Q5J C3 N3 SINGLE n 1.419 0.0128 1.419 0.0128 -Q5J C2 C3 SINGLE y 1.376 0.0100 1.376 0.0100 -Q5J C1 C2 DOUBLE y 1.394 0.0118 1.394 0.0118 -Q5J C3 C4 DOUBLE y 1.386 0.0100 1.386 0.0100 -Q5J C1 C6 SINGLE y 1.384 0.0144 1.384 0.0144 -Q5J C4 N2 SINGLE y 1.377 0.0100 1.377 0.0100 -Q5J C4 C5 SINGLE y 1.403 0.0100 1.403 0.0100 -Q5J C5 C6 DOUBLE y 1.404 0.0122 1.404 0.0122 -Q5J C6 C7 SINGLE n 1.501 0.0100 1.501 0.0100 -Q5J C10 N2 SINGLE y 1.364 0.0124 1.364 0.0124 -Q5J C5 C8 SINGLE y 1.438 0.0100 1.438 0.0100 -Q5J C10 C8 DOUBLE y 1.379 0.0200 1.379 0.0200 -Q5J C8 C9 SINGLE n 1.423 0.0100 1.423 0.0100 -Q5J C9 N1 TRIPLE n 1.149 0.0200 1.149 0.0200 -Q5J C1 H1 SINGLE n 1.082 0.0130 0.948 0.0200 -Q5J C2 H2 SINGLE n 1.082 0.0130 0.942 0.0123 -Q5J C12 H3 SINGLE n 1.082 0.0130 0.940 0.0163 -Q5J C13 H4 SINGLE n 1.082 0.0130 0.943 0.0173 -Q5J C15 H5 SINGLE n 1.082 0.0130 0.943 0.0173 -Q5J C16 H6 SINGLE n 1.082 0.0130 0.940 0.0163 -Q5J C17 H7 SINGLE n 1.089 0.0100 0.985 0.0198 -Q5J C17 H8 SINGLE n 1.089 0.0100 0.985 0.0198 -Q5J C10 H9 SINGLE n 1.082 0.0130 0.941 0.0142 -Q5J C7 H10 SINGLE n 1.089 0.0100 0.971 0.0120 -Q5J C7 H11 SINGLE n 1.089 0.0100 0.971 0.0120 -Q5J C7 H12 SINGLE n 1.089 0.0100 0.971 0.0120 -Q5J N2 H13 SINGLE n 1.016 0.0100 0.878 0.0200 -Q5J N3 H14 SINGLE n 1.016 0.0100 0.862 0.0200 -Q5J N4 H15 SINGLE n 1.036 0.0160 0.965 0.0200 -Q5J N4 H16 SINGLE n 1.036 0.0160 0.965 0.0200 +Q5J C17 N4 SINGLE n 1.448 0.0200 1.448 0.0200 +Q5J C14 C17 SINGLE n 1.507 0.0129 1.507 0.0129 +Q5J C13 C14 SINGLE y 1.388 0.0100 1.388 0.0100 +Q5J C12 C13 DOUBLE y 1.382 0.0100 1.382 0.0100 +Q5J C14 C15 DOUBLE y 1.388 0.0100 1.388 0.0100 +Q5J C11 C12 SINGLE y 1.386 0.0100 1.386 0.0100 +Q5J C15 C16 SINGLE y 1.382 0.0100 1.382 0.0100 +Q5J O2 S1 DOUBLE n 1.430 0.0100 1.430 0.0100 +Q5J C11 C16 DOUBLE y 1.386 0.0100 1.386 0.0100 +Q5J C11 S1 SINGLE n 1.755 0.0113 1.755 0.0113 +Q5J O1 S1 DOUBLE n 1.430 0.0100 1.430 0.0100 +Q5J N3 S1 SINGLE n 1.639 0.0100 1.639 0.0100 +Q5J C3 N3 SINGLE n 1.423 0.0194 1.423 0.0194 +Q5J C2 C3 SINGLE y 1.389 0.0151 1.389 0.0151 +Q5J C1 C2 DOUBLE y 1.384 0.0100 1.384 0.0100 +Q5J C3 C4 DOUBLE y 1.386 0.0100 1.386 0.0100 +Q5J C1 C6 SINGLE y 1.387 0.0100 1.387 0.0100 +Q5J C4 N2 SINGLE y 1.375 0.0100 1.375 0.0100 +Q5J C4 C5 SINGLE y 1.420 0.0171 1.420 0.0171 +Q5J C5 C6 DOUBLE y 1.405 0.0122 1.405 0.0122 +Q5J C6 C7 SINGLE n 1.502 0.0100 1.502 0.0100 +Q5J C10 N2 SINGLE y 1.365 0.0124 1.365 0.0124 +Q5J C5 C8 SINGLE y 1.428 0.0200 1.428 0.0200 +Q5J C10 C8 DOUBLE y 1.385 0.0142 1.385 0.0142 +Q5J C8 C9 SINGLE n 1.421 0.0100 1.421 0.0100 +Q5J C9 N1 TRIPLE n 1.143 0.0100 1.143 0.0100 +Q5J C1 H1 SINGLE n 1.085 0.0150 0.950 0.0200 +Q5J C2 H2 SINGLE n 1.085 0.0150 0.942 0.0141 +Q5J C12 H3 SINGLE n 1.085 0.0150 0.937 0.0168 +Q5J C13 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +Q5J C15 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +Q5J C16 H6 SINGLE n 1.085 0.0150 0.937 0.0168 +Q5J C17 H7 SINGLE n 1.092 0.0100 0.979 0.0183 +Q5J C17 H8 SINGLE n 1.092 0.0100 0.979 0.0183 +Q5J C10 H9 SINGLE n 1.085 0.0150 0.938 0.0112 +Q5J C7 H10 SINGLE n 1.092 0.0100 0.970 0.0125 +Q5J C7 H11 SINGLE n 1.092 0.0100 0.970 0.0125 +Q5J C7 H12 SINGLE n 1.092 0.0100 0.970 0.0125 +Q5J N2 H13 SINGLE n 1.013 0.0120 0.875 0.0200 +Q5J N3 H14 SINGLE n 1.013 0.0120 0.871 0.0200 +Q5J N4 H15 SINGLE n 1.018 0.0520 0.902 0.0200 +Q5J N4 H16 SINGLE n 1.018 0.0520 0.902 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -120,76 +166,77 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -Q5J C2 C1 C6 122.291 1.50 -Q5J C2 C1 H1 119.461 1.50 -Q5J C6 C1 H1 118.248 1.50 -Q5J C3 C2 C1 121.561 1.50 -Q5J C3 C2 H2 119.032 1.50 -Q5J C1 C2 H2 119.406 1.50 -Q5J N3 C3 C2 119.942 2.08 -Q5J N3 C3 C4 121.448 2.29 -Q5J C2 C3 C4 118.610 1.50 -Q5J C12 C11 C16 120.475 1.50 -Q5J C12 C11 S1 119.762 1.50 -Q5J C16 C11 S1 119.762 1.50 -Q5J C13 C12 C11 119.541 1.50 -Q5J C13 C12 H3 120.277 1.50 -Q5J C11 C12 H3 120.182 1.50 -Q5J C14 C13 C12 120.930 1.50 -Q5J C14 C13 H4 119.662 1.50 -Q5J C12 C13 H4 119.408 1.50 -Q5J C17 C14 C13 120.709 2.59 -Q5J C17 C14 C15 120.709 2.59 -Q5J C13 C14 C15 118.582 1.50 -Q5J C14 C15 C16 120.930 1.50 -Q5J C14 C15 H5 119.662 1.50 -Q5J C16 C15 H5 119.408 1.50 -Q5J C15 C16 C11 119.541 1.50 -Q5J C15 C16 H6 120.277 1.50 -Q5J C11 C16 H6 120.182 1.50 -Q5J N4 C17 C14 112.424 2.20 -Q5J N4 C17 H7 107.542 2.93 -Q5J N4 C17 H8 107.542 2.93 -Q5J C14 C17 H7 110.855 3.00 -Q5J C14 C17 H8 110.855 3.00 -Q5J H7 C17 H8 107.838 1.50 -Q5J N2 C10 C8 107.867 1.50 -Q5J N2 C10 H9 124.781 1.50 -Q5J C8 C10 H9 127.352 1.50 -Q5J C3 C4 N2 130.794 1.78 -Q5J C3 C4 C5 121.318 1.50 -Q5J N2 C4 C5 107.888 1.50 -Q5J C4 C5 C6 118.567 1.50 -Q5J C4 C5 C8 107.239 1.50 -Q5J C6 C5 C8 134.194 3.00 -Q5J C1 C6 C5 117.653 1.50 -Q5J C1 C6 C7 121.086 1.66 -Q5J C5 C6 C7 121.262 1.50 -Q5J C6 C7 H10 109.470 1.50 -Q5J C6 C7 H11 109.470 1.50 -Q5J C6 C7 H12 109.470 1.50 -Q5J H10 C7 H11 109.424 1.50 -Q5J H10 C7 H12 109.424 1.50 -Q5J H11 C7 H12 109.424 1.50 -Q5J C5 C8 C10 108.032 1.50 -Q5J C5 C8 C9 126.680 1.50 -Q5J C10 C8 C9 125.288 2.24 -Q5J C8 C9 N1 178.257 1.50 -Q5J C4 N2 C10 108.974 1.50 -Q5J C4 N2 H13 125.862 1.93 -Q5J C10 N2 H13 125.164 1.77 -Q5J S1 N3 C3 124.688 3.00 -Q5J S1 N3 H14 117.401 1.99 -Q5J C3 N3 H14 117.911 2.27 -Q5J C17 N4 H15 104.789 3.00 -Q5J C17 N4 H16 104.789 3.00 -Q5J H15 N4 H16 107.163 3.00 -Q5J O2 S1 C11 108.260 1.50 -Q5J O2 S1 O1 119.445 1.50 -Q5J O2 S1 N3 106.781 2.46 -Q5J C11 S1 O1 108.260 1.50 -Q5J C11 S1 N3 106.766 1.50 -Q5J O1 S1 N3 106.781 2.46 +Q5J C2 C1 C6 122.025 1.50 +Q5J C2 C1 H1 119.853 1.50 +Q5J C6 C1 H1 118.122 1.50 +Q5J C3 C2 C1 121.376 1.50 +Q5J C3 C2 H2 119.001 1.50 +Q5J C1 C2 H2 119.623 1.50 +Q5J N3 C3 C2 120.133 3.00 +Q5J N3 C3 C4 121.616 3.00 +Q5J C2 C3 C4 118.251 1.50 +Q5J C12 C11 C16 120.568 1.50 +Q5J C12 C11 S1 119.716 1.50 +Q5J C16 C11 S1 119.716 1.50 +Q5J C13 C12 C11 119.490 1.50 +Q5J C13 C12 H3 120.313 1.50 +Q5J C11 C12 H3 120.196 1.50 +Q5J C14 C13 C12 120.922 1.50 +Q5J C14 C13 H4 119.675 1.50 +Q5J C12 C13 H4 119.403 1.50 +Q5J C17 C14 C13 120.696 3.00 +Q5J C17 C14 C15 120.696 3.00 +Q5J C13 C14 C15 118.608 1.50 +Q5J C14 C15 C16 120.922 1.50 +Q5J C14 C15 H5 119.675 1.50 +Q5J C16 C15 H5 119.403 1.50 +Q5J C15 C16 C11 119.490 1.50 +Q5J C15 C16 H6 120.313 1.50 +Q5J C11 C16 H6 120.196 1.50 +Q5J N4 C17 C14 115.819 3.00 +Q5J N4 C17 H7 108.258 1.50 +Q5J N4 C17 H8 108.258 1.50 +Q5J C14 C17 H7 108.272 1.50 +Q5J C14 C17 H8 108.272 1.50 +Q5J H7 C17 H8 107.434 1.50 +Q5J N2 C10 C8 108.089 3.00 +Q5J N2 C10 H9 125.513 1.81 +Q5J C8 C10 H9 126.397 3.00 +Q5J C3 C4 N2 130.658 2.51 +Q5J C3 C4 C5 121.480 1.67 +Q5J N2 C4 C5 107.861 1.50 +Q5J C4 C5 C6 119.483 1.95 +Q5J C4 C5 C8 107.229 1.50 +Q5J C6 C5 C8 133.288 3.00 +Q5J C1 C6 C5 117.384 1.50 +Q5J C1 C6 C7 120.715 1.50 +Q5J C5 C6 C7 121.901 1.50 +Q5J C6 C7 H10 109.601 1.50 +Q5J C6 C7 H11 109.601 1.50 +Q5J C6 C7 H12 109.601 1.50 +Q5J H10 C7 H11 109.392 1.50 +Q5J H10 C7 H12 109.392 1.50 +Q5J H11 C7 H12 109.392 1.50 +Q5J C5 C8 C10 107.853 1.50 +Q5J C5 C8 C9 126.000 2.00 +Q5J C10 C8 C9 126.148 3.00 +Q5J C8 C9 N1 180.000 3.00 +Q5J C4 N2 C10 108.968 1.50 +Q5J C4 N2 H13 125.862 1.50 +Q5J C10 N2 H13 125.170 3.00 +Q5J S1 N3 C3 122.934 3.00 +Q5J S1 N3 H14 118.148 3.00 +Q5J C3 N3 H14 118.918 3.00 +Q5J C17 N4 H15 109.190 1.50 +Q5J C17 N4 H16 109.190 1.50 +Q5J H15 N4 H16 108.471 2.31 +Q5J O2 S1 C11 108.386 1.50 +Q5J O2 S1 O1 119.362 1.50 +Q5J O2 S1 N3 106.442 3.00 +Q5J C11 S1 O1 108.386 1.50 +Q5J C11 S1 N3 107.381 1.50 +Q5J O1 S1 N3 106.442 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -200,29 +247,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -Q5J const_37 C6 C1 C2 C3 0.000 10.0 2 -Q5J const_58 C2 C1 C6 C7 180.000 10.0 2 -Q5J sp3_sp3_1 C14 C17 N4 H15 180.000 10.0 3 -Q5J const_62 N2 C10 C8 C9 180.000 10.0 2 -Q5J const_sp2_sp2_1 C8 C10 N2 C4 0.000 5.0 2 -Q5J const_sp2_sp2_9 C3 C4 C5 C6 0.000 5.0 2 -Q5J const_sp2_sp2_7 C3 C4 N2 C10 180.000 5.0 2 -Q5J const_50 C4 C5 C6 C7 180.000 10.0 2 -Q5J const_14 C4 C5 C8 C9 180.000 10.0 2 -Q5J sp2_sp3_19 C1 C6 C7 H10 150.000 10.0 6 -Q5J other_tor_1 N1 C9 C8 C5 90.000 10.0 1 -Q5J const_42 C1 C2 C3 N3 180.000 10.0 2 -Q5J sp2_sp3_14 C3 N3 S1 O2 120.000 10.0 6 -Q5J const_48 N3 C3 C4 N2 0.000 10.0 2 -Q5J sp2_sp2_1 C2 C3 N3 S1 180.000 5.0 2 -Q5J const_55 S1 C11 C16 C15 180.000 10.0 2 -Q5J sp2_sp3_7 C12 C11 S1 O2 150.000 10.0 6 -Q5J const_19 S1 C11 C12 C13 180.000 10.0 2 -Q5J const_21 C11 C12 C13 C14 0.000 10.0 2 -Q5J const_26 C12 C13 C14 C17 180.000 10.0 2 -Q5J sp2_sp3_2 C13 C14 C17 N4 -90.000 10.0 6 -Q5J const_31 C17 C14 C15 C16 180.000 10.0 2 -Q5J const_33 C14 C15 C16 C11 0.000 10.0 2 +Q5J const_0 C6 C1 C2 C3 0.000 0.0 1 +Q5J const_1 C2 C1 C6 C7 180.000 0.0 1 +Q5J sp3_sp3_1 C14 C17 N4 H15 180.000 10.0 3 +Q5J const_2 N2 C10 C8 C9 180.000 0.0 1 +Q5J const_3 C8 C10 N2 C4 0.000 0.0 1 +Q5J const_4 C3 C4 C5 C6 0.000 0.0 1 +Q5J const_5 C3 C4 N2 C10 180.000 0.0 1 +Q5J const_6 C4 C5 C6 C7 180.000 0.0 1 +Q5J const_7 C4 C5 C8 C9 180.000 0.0 1 +Q5J sp2_sp3_1 C1 C6 C7 H10 150.000 20.0 6 +Q5J const_8 C1 C2 C3 N3 180.000 0.0 1 +Q5J sp2_sp3_2 C3 N3 S1 O2 120.000 20.0 6 +Q5J const_9 N3 C3 C4 N2 0.000 0.0 1 +Q5J sp2_sp2_1 C2 C3 N3 S1 180.000 5.0 2 +Q5J const_10 S1 C11 C16 C15 180.000 0.0 1 +Q5J sp2_sp3_3 C12 C11 S1 O2 150.000 20.0 6 +Q5J const_11 S1 C11 C12 C13 180.000 0.0 1 +Q5J const_12 C11 C12 C13 C14 0.000 0.0 1 +Q5J const_13 C12 C13 C14 C17 180.000 0.0 1 +Q5J sp2_sp3_4 C13 C14 C17 N4 -90.000 20.0 6 +Q5J const_14 C17 C14 C15 C16 180.000 0.0 1 +Q5J const_15 C14 C15 C16 C11 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -231,63 +278,95 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -Q5J chir_1 S1 O2 O1 N3 both +Q5J chir_1 S1 O2 O1 N3 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -Q5J plan-1 C1 0.020 -Q5J plan-1 C10 0.020 -Q5J plan-1 C2 0.020 -Q5J plan-1 C3 0.020 -Q5J plan-1 C4 0.020 -Q5J plan-1 C5 0.020 -Q5J plan-1 C6 0.020 -Q5J plan-1 C7 0.020 -Q5J plan-1 C8 0.020 -Q5J plan-1 C9 0.020 -Q5J plan-1 H1 0.020 -Q5J plan-1 H13 0.020 -Q5J plan-1 H2 0.020 -Q5J plan-1 H9 0.020 -Q5J plan-1 N2 0.020 -Q5J plan-1 N3 0.020 -Q5J plan-2 C11 0.020 -Q5J plan-2 C12 0.020 -Q5J plan-2 C13 0.020 -Q5J plan-2 C14 0.020 -Q5J plan-2 C15 0.020 -Q5J plan-2 C16 0.020 -Q5J plan-2 C17 0.020 -Q5J plan-2 H3 0.020 -Q5J plan-2 H4 0.020 -Q5J plan-2 H5 0.020 -Q5J plan-2 H6 0.020 -Q5J plan-2 S1 0.020 -Q5J plan-3 C3 0.020 -Q5J plan-3 H14 0.020 -Q5J plan-3 N3 0.020 -Q5J plan-3 S1 0.020 +Q5J plan-1 C1 0.020 +Q5J plan-1 C2 0.020 +Q5J plan-1 C3 0.020 +Q5J plan-1 C4 0.020 +Q5J plan-1 C5 0.020 +Q5J plan-1 C6 0.020 +Q5J plan-1 C7 0.020 +Q5J plan-1 C8 0.020 +Q5J plan-1 H1 0.020 +Q5J plan-1 H2 0.020 +Q5J plan-1 N2 0.020 +Q5J plan-1 N3 0.020 +Q5J plan-2 C11 0.020 +Q5J plan-2 C12 0.020 +Q5J plan-2 C13 0.020 +Q5J plan-2 C14 0.020 +Q5J plan-2 C15 0.020 +Q5J plan-2 C16 0.020 +Q5J plan-2 C17 0.020 +Q5J plan-2 H3 0.020 +Q5J plan-2 H4 0.020 +Q5J plan-2 H5 0.020 +Q5J plan-2 H6 0.020 +Q5J plan-2 S1 0.020 +Q5J plan-3 C10 0.020 +Q5J plan-3 C3 0.020 +Q5J plan-3 C4 0.020 +Q5J plan-3 C5 0.020 +Q5J plan-3 C6 0.020 +Q5J plan-3 C8 0.020 +Q5J plan-3 C9 0.020 +Q5J plan-3 H13 0.020 +Q5J plan-3 H9 0.020 +Q5J plan-3 N2 0.020 +Q5J plan-4 C3 0.020 +Q5J plan-4 H14 0.020 +Q5J plan-4 N3 0.020 +Q5J plan-4 S1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +Q5J ring-1 C1 YES +Q5J ring-1 C2 YES +Q5J ring-1 C3 YES +Q5J ring-1 C4 YES +Q5J ring-1 C5 YES +Q5J ring-1 C6 YES +Q5J ring-2 C11 YES +Q5J ring-2 C12 YES +Q5J ring-2 C13 YES +Q5J ring-2 C14 YES +Q5J ring-2 C15 YES +Q5J ring-2 C16 YES +Q5J ring-3 C10 YES +Q5J ring-3 C4 YES +Q5J ring-3 C5 YES +Q5J ring-3 C8 YES +Q5J ring-3 N2 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -Q5J SMILES ACDLabs 12.01 c1c(c3c(c(c1)NS(=O)(=O)c2ccc(cc2)CN)ncc3C#N)C -Q5J InChI InChI 1.03 InChI=1S/C17H16N4O2S/c1-11-2-7-15(17-16(11)13(9-19)10-20-17)21-24(22,23)14-5-3-12(8-18)4-6-14/h2-7,10,20-21H,8,18H2,1H3 -Q5J InChIKey InChI 1.03 YYJILEGPDDMZAV-UHFFFAOYSA-N -Q5J SMILES_CANONICAL CACTVS 3.385 Cc1ccc(N[S](=O)(=O)c2ccc(CN)cc2)c3[nH]cc(C#N)c13 -Q5J SMILES CACTVS 3.385 Cc1ccc(N[S](=O)(=O)c2ccc(CN)cc2)c3[nH]cc(C#N)c13 -Q5J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1ccc(c2c1c(c[nH]2)C#N)NS(=O)(=O)c3ccc(cc3)CN -Q5J SMILES "OpenEye OEToolkits" 2.0.7 Cc1ccc(c2c1c(c[nH]2)C#N)NS(=O)(=O)c3ccc(cc3)CN +Q5J SMILES ACDLabs 12.01 "c1c(c3c(c(c1)NS(=O)(=O)c2ccc(cc2)CN)ncc3C#N)C" +Q5J InChI InChI 1.03 "InChI=1S/C17H16N4O2S/c1-11-2-7-15(17-16(11)13(9-19)10-20-17)21-24(22,23)14-5-3-12(8-18)4-6-14/h2-7,10,20-21H,8,18H2,1H3" +Q5J InChIKey InChI 1.03 YYJILEGPDDMZAV-UHFFFAOYSA-N +Q5J SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(N[S](=O)(=O)c2ccc(CN)cc2)c3[nH]cc(C#N)c13" +Q5J SMILES CACTVS 3.385 "Cc1ccc(N[S](=O)(=O)c2ccc(CN)cc2)c3[nH]cc(C#N)c13" +Q5J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c2c1c(c[nH]2)C#N)NS(=O)(=O)c3ccc(cc3)CN" +Q5J SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c2c1c(c[nH]2)C#N)NS(=O)(=O)c3ccc(cc3)CN" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -Q5J acedrg 243 "dictionary generator" -Q5J acedrg_database 11 "data source" -Q5J rdkit 2017.03.2 "Chemoinformatics tool" -Q5J refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +Q5J acedrg 326 "dictionary generator" +Q5J acedrg_database 12 "data source" +Q5J rdkit 2023.03.3 "Chemoinformatics tool" +Q5J servalcat 0.4.120 'optimization tool' diff --git a/q/Q5W.cif b/q/Q5W.cif index 818d4a4e4..d4441e4d2 100644 --- a/q/Q5W.cif +++ b/q/Q5W.cif @@ -13,90 +13,129 @@ data_comp_Q5W loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -Q5W CAS C CH3 0 29.857 -26.200 -11.733 -Q5W OAR O O2 0 29.884 -24.820 -12.174 -Q5W CAO C C 0 30.420 -24.592 -13.380 -Q5W OAQ O O 0 29.962 -25.067 -14.405 -Q5W CAN C C 0 31.616 -23.699 -13.355 -Q5W CAP C CH3 0 32.245 -23.403 -14.684 -Q5W CAM C C1 0 32.065 -23.200 -12.196 -Q5W CAJ C CR6 0 32.637 -23.876 -11.026 -Q5W CAI C CR16 0 33.178 -25.147 -11.119 -Q5W CAD C CR66 0 33.730 -25.812 -9.989 -Q5W CAC C CR16 0 34.288 -27.114 -10.069 -Q5W CAA C CR16 0 34.811 -27.722 -8.964 -Q5W CAB C CR6 0 34.816 -27.076 -7.699 -Q5W CAG C CSP 0 35.372 -27.738 -6.546 -Q5W CAH C CSP 0 35.803 -28.277 -5.591 -Q5W CAF C CR16 0 34.276 -25.806 -7.603 -Q5W CAE C CR66 0 33.724 -25.144 -8.731 -Q5W CAL C CR16 0 33.167 -23.842 -8.651 -Q5W CAK C CR16 0 32.642 -23.229 -9.756 -Q5W H1 H H 0 30.756 -26.564 -11.747 -Q5W H2 H H 0 29.288 -26.717 -12.325 -Q5W H3 H H 0 29.505 -26.241 -10.829 -Q5W H4 H H 0 31.573 -23.072 -15.299 -Q5W H5 H H 0 32.638 -24.210 -15.048 -Q5W H6 H H 0 32.937 -22.733 -14.579 -Q5W H7 H H 0 32.003 -22.260 -12.126 -Q5W H8 H H 0 33.181 -25.587 -11.952 -Q5W H9 H H 0 34.297 -27.566 -10.901 -Q5W H10 H H 0 35.177 -28.590 -9.042 -Q5W H11 H H 0 36.163 -28.681 -4.822 -Q5W H12 H H 0 34.274 -25.366 -6.767 -Q5W H13 H H 0 33.158 -23.392 -7.822 -Q5W H14 H H 0 32.277 -22.363 -9.675 +Q5W CAS C1 C CH3 0 -2.643 1.724 -3.969 +Q5W OAR O1 O O 0 -3.070 0.720 -3.020 +Q5W CAO C2 C C 0 -2.119 -0.051 -2.407 +Q5W OAQ O2 O O 0 -0.931 0.063 -2.624 +Q5W CAN C3 C C 0 -2.687 -1.004 -1.395 +Q5W CAP C4 C CH3 0 -4.140 -1.331 -1.602 +Q5W CAM C5 C C1 0 -1.922 -1.575 -0.448 +Q5W CAJ C6 C CR6 0 -0.701 -1.191 0.300 +Q5W CAI C7 C CR16 0 -0.176 0.087 0.361 +Q5W CAD C8 C CR66 0 0.996 0.391 1.096 +Q5W CAC C9 C CR16 0 1.533 1.697 1.160 +Q5W CAA C10 C CR16 0 2.664 1.958 1.876 +Q5W CAB C11 C CR6 0 3.333 0.924 2.577 +Q5W CAG C12 C CSP 0 4.536 1.213 3.337 +Q5W CAH C13 C CSP 0 5.509 1.445 3.954 +Q5W CAF C14 C CR16 0 2.825 -0.353 2.525 +Q5W CAE C15 C CR66 0 1.655 -0.653 1.792 +Q5W CAL C16 C CR16 0 1.116 -1.958 1.726 +Q5W CAK C17 C CR16 0 -0.014 -2.218 1.010 +Q5W H1 H1 H H 0 -2.060 2.361 -3.525 +Q5W H2 H2 H H 0 -3.421 2.187 -4.320 +Q5W H3 H3 H H 0 -2.165 1.297 -4.698 +Q5W H4 H4 H H 0 -4.294 -1.576 -2.528 +Q5W H5 H5 H H 0 -4.687 -0.564 -1.377 +Q5W H6 H6 H H 0 -4.399 -2.076 -1.037 +Q5W H7 H7 H H 0 -2.221 -2.431 -0.186 +Q5W H8 H8 H H 0 -0.614 0.779 -0.094 +Q5W H9 H9 H H 0 1.101 2.398 0.699 +Q5W H10 H10 H H 0 3.004 2.838 1.904 +Q5W H11 H11 H H 0 6.289 1.632 4.449 +Q5W H12 H12 H H 0 3.265 -1.045 2.990 +Q5W H13 H13 H H 0 1.548 -2.661 2.185 +Q5W H14 H14 H H 0 -0.347 -3.097 0.987 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +Q5W CAS C(OC)(H)3 +Q5W OAR O(CH3)(CCO) +Q5W CAO C(CCC)(OC)(O) +Q5W OAQ O(CCO) +Q5W CAN C(CC[6a]H)(CH3)(COO) +Q5W CAP C(CCC)(H)3 +Q5W CAM C(C[6a]C[6a]2)(CCC)(H) +Q5W CAJ C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCH){1|H<1>,2|C<3>} +Q5W CAI C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +Q5W CAD C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,3|H<1>} +Q5W CAC C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +Q5W CAA C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +Q5W CAB C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC){1|H<1>,2|C<3>} +Q5W CAG C(C[6a]C[6a]2)(CH) +Q5W CAH C(CC[6a])(H) +Q5W CAF C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +Q5W CAE C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{1|C<2>,2|C<3>,3|H<1>} +Q5W CAL C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +Q5W CAK C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +Q5W H1 H(CHHO) +Q5W H2 H(CHHO) +Q5W H3 H(CHHO) +Q5W H4 H(CCHH) +Q5W H5 H(CCHH) +Q5W H6 H(CCHH) +Q5W H7 H(CC[6a]C) +Q5W H8 H(C[6a]C[6a,6a]C[6a]) +Q5W H9 H(C[6a]C[6a,6a]C[6a]) +Q5W H10 H(C[6a]C[6a]2) +Q5W H11 H(CC) +Q5W H12 H(C[6a]C[6a,6a]C[6a]) +Q5W H13 H(C[6a]C[6a,6a]C[6a]) +Q5W H14 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -Q5W CAN CAP SINGLE n 1.499 0.0100 1.499 0.0100 -Q5W CAO OAQ DOUBLE n 1.216 0.0164 1.216 0.0164 -Q5W CAO CAN SINGLE n 1.487 0.0100 1.487 0.0100 -Q5W CAN CAM DOUBLE n 1.336 0.0105 1.336 0.0105 -Q5W OAR CAO SINGLE n 1.332 0.0165 1.332 0.0165 -Q5W CAM CAJ SINGLE n 1.465 0.0100 1.465 0.0100 -Q5W CAS OAR SINGLE n 1.447 0.0130 1.447 0.0130 -Q5W CAJ CAI DOUBLE y 1.380 0.0100 1.380 0.0100 -Q5W CAJ CAK SINGLE y 1.421 0.0101 1.421 0.0101 -Q5W CAI CAD SINGLE y 1.417 0.0129 1.417 0.0129 -Q5W CAD CAC DOUBLE y 1.415 0.0105 1.415 0.0105 -Q5W CAC CAA SINGLE y 1.362 0.0100 1.362 0.0100 -Q5W CAD CAE SINGLE y 1.418 0.0105 1.418 0.0105 -Q5W CAL CAK DOUBLE y 1.364 0.0100 1.364 0.0100 +Q5W CAN CAP SINGLE n 1.498 0.0100 1.498 0.0100 +Q5W CAO OAQ DOUBLE n 1.208 0.0134 1.208 0.0134 +Q5W CAO CAN SINGLE n 1.490 0.0100 1.490 0.0100 +Q5W CAN CAM DOUBLE n 1.335 0.0100 1.335 0.0100 +Q5W OAR CAO SINGLE n 1.341 0.0199 1.341 0.0199 +Q5W CAM CAJ SINGLE n 1.474 0.0103 1.474 0.0103 +Q5W CAS OAR SINGLE n 1.443 0.0100 1.443 0.0100 +Q5W CAJ CAI DOUBLE y 1.379 0.0100 1.379 0.0100 +Q5W CAJ CAK SINGLE y 1.422 0.0100 1.422 0.0100 +Q5W CAI CAD SINGLE y 1.416 0.0100 1.416 0.0100 +Q5W CAD CAC DOUBLE y 1.413 0.0100 1.413 0.0100 +Q5W CAC CAA SINGLE y 1.363 0.0100 1.363 0.0100 +Q5W CAD CAE SINGLE y 1.419 0.0100 1.419 0.0100 +Q5W CAL CAK DOUBLE y 1.363 0.0100 1.363 0.0100 Q5W CAA CAB DOUBLE y 1.417 0.0100 1.417 0.0100 -Q5W CAE CAL SINGLE y 1.415 0.0105 1.415 0.0105 -Q5W CAF CAE DOUBLE y 1.415 0.0115 1.415 0.0115 -Q5W CAB CAF SINGLE y 1.380 0.0100 1.380 0.0100 -Q5W CAB CAG SINGLE n 1.441 0.0119 1.441 0.0119 -Q5W CAG CAH TRIPLE n 1.177 0.0147 1.177 0.0147 -Q5W CAS H1 SINGLE n 1.089 0.0100 0.970 0.0175 -Q5W CAS H2 SINGLE n 1.089 0.0100 0.970 0.0175 -Q5W CAS H3 SINGLE n 1.089 0.0100 0.970 0.0175 -Q5W CAP H4 SINGLE n 1.089 0.0100 0.969 0.0177 -Q5W CAP H5 SINGLE n 1.089 0.0100 0.969 0.0177 -Q5W CAP H6 SINGLE n 1.089 0.0100 0.969 0.0177 -Q5W CAM H7 SINGLE n 1.082 0.0130 0.945 0.0200 -Q5W CAI H8 SINGLE n 1.082 0.0130 0.942 0.0163 -Q5W CAC H9 SINGLE n 1.082 0.0130 0.947 0.0180 -Q5W CAA H10 SINGLE n 1.082 0.0130 0.945 0.0184 -Q5W CAH H11 SINGLE n 1.048 0.0100 0.940 0.0200 -Q5W CAF H12 SINGLE n 1.082 0.0130 0.945 0.0162 -Q5W CAL H13 SINGLE n 1.082 0.0130 0.944 0.0160 -Q5W CAK H14 SINGLE n 1.082 0.0130 0.944 0.0200 +Q5W CAE CAL SINGLE y 1.415 0.0121 1.415 0.0121 +Q5W CAF CAE DOUBLE y 1.413 0.0100 1.413 0.0100 +Q5W CAB CAF SINGLE y 1.376 0.0119 1.376 0.0119 +Q5W CAB CAG SINGLE n 1.452 0.0154 1.452 0.0154 +Q5W CAG CAH TRIPLE n 1.175 0.0200 1.175 0.0200 +Q5W CAS H1 SINGLE n 1.092 0.0100 0.971 0.0163 +Q5W CAS H2 SINGLE n 1.092 0.0100 0.971 0.0163 +Q5W CAS H3 SINGLE n 1.092 0.0100 0.971 0.0163 +Q5W CAP H4 SINGLE n 1.092 0.0100 0.969 0.0173 +Q5W CAP H5 SINGLE n 1.092 0.0100 0.969 0.0173 +Q5W CAP H6 SINGLE n 1.092 0.0100 0.969 0.0173 +Q5W CAM H7 SINGLE n 1.085 0.0150 0.941 0.0190 +Q5W CAI H8 SINGLE n 1.085 0.0150 0.939 0.0200 +Q5W CAC H9 SINGLE n 1.085 0.0150 0.944 0.0132 +Q5W CAA H10 SINGLE n 1.085 0.0150 0.944 0.0182 +Q5W CAH H11 SINGLE n 1.044 0.0220 0.943 0.0200 +Q5W CAF H12 SINGLE n 1.085 0.0150 0.943 0.0157 +Q5W CAL H13 SINGLE n 1.085 0.0150 0.944 0.0171 +Q5W CAK H14 SINGLE n 1.085 0.0150 0.940 0.0163 loop_ _chem_comp_angle.comp_id @@ -105,60 +144,60 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -Q5W OAR CAS H1 109.367 1.50 -Q5W OAR CAS H2 109.367 1.50 -Q5W OAR CAS H3 109.367 1.50 -Q5W H1 CAS H2 109.532 1.53 -Q5W H1 CAS H3 109.532 1.53 -Q5W H2 CAS H3 109.532 1.53 -Q5W CAO OAR CAS 115.802 1.50 -Q5W OAQ CAO CAN 123.671 1.90 -Q5W OAQ CAO OAR 123.384 1.50 -Q5W CAN CAO OAR 112.945 1.50 -Q5W CAP CAN CAO 116.187 1.50 -Q5W CAP CAN CAM 125.411 2.52 -Q5W CAO CAN CAM 118.402 1.85 -Q5W CAN CAP H4 110.047 1.50 -Q5W CAN CAP H5 110.047 1.50 -Q5W CAN CAP H6 110.047 1.50 -Q5W H4 CAP H5 109.342 1.50 -Q5W H4 CAP H6 109.342 1.50 -Q5W H5 CAP H6 109.342 1.50 -Q5W CAN CAM CAJ 129.211 2.00 -Q5W CAN CAM H7 115.041 1.50 -Q5W CAJ CAM H7 115.748 1.50 -Q5W CAM CAJ CAI 119.991 2.02 -Q5W CAM CAJ CAK 121.501 2.30 -Q5W CAI CAJ CAK 118.508 1.50 -Q5W CAJ CAI CAD 121.854 1.50 -Q5W CAJ CAI H8 119.090 1.50 -Q5W CAD CAI H8 119.056 1.50 -Q5W CAI CAD CAC 122.371 1.50 -Q5W CAI CAD CAE 118.707 1.50 -Q5W CAC CAD CAE 118.921 1.50 -Q5W CAD CAC CAA 121.052 1.50 -Q5W CAD CAC H9 119.386 1.50 -Q5W CAA CAC H9 119.562 1.50 -Q5W CAC CAA CAB 121.275 1.50 -Q5W CAC CAA H10 119.385 1.50 -Q5W CAB CAA H10 119.340 1.50 -Q5W CAA CAB CAF 118.482 1.50 -Q5W CAA CAB CAG 120.329 1.50 -Q5W CAF CAB CAG 121.189 1.50 -Q5W CAB CAG CAH 178.016 1.50 -Q5W CAG CAH H11 178.126 3.00 -Q5W CAE CAF CAB 121.539 1.50 -Q5W CAE CAF H12 119.121 1.50 -Q5W CAB CAF H12 119.340 1.50 -Q5W CAD CAE CAL 118.899 1.50 -Q5W CAD CAE CAF 118.730 1.50 -Q5W CAL CAE CAF 122.371 1.50 +Q5W OAR CAS H1 109.391 1.50 +Q5W OAR CAS H2 109.391 1.50 +Q5W OAR CAS H3 109.391 1.50 +Q5W H1 CAS H2 109.526 2.98 +Q5W H1 CAS H3 109.526 2.98 +Q5W H2 CAS H3 109.526 2.98 +Q5W CAO OAR CAS 115.711 1.62 +Q5W OAQ CAO CAN 123.846 3.00 +Q5W OAQ CAO OAR 123.345 1.68 +Q5W CAN CAO OAR 112.809 1.50 +Q5W CAP CAN CAO 115.432 1.50 +Q5W CAP CAN CAM 126.567 1.50 +Q5W CAO CAN CAM 118.001 3.00 +Q5W CAN CAP H4 109.858 1.50 +Q5W CAN CAP H5 109.858 1.50 +Q5W CAN CAP H6 109.858 1.50 +Q5W H4 CAP H5 109.310 2.16 +Q5W H4 CAP H6 109.310 2.16 +Q5W H5 CAP H6 109.310 2.16 +Q5W CAN CAM CAJ 128.381 3.00 +Q5W CAN CAM H7 116.210 1.50 +Q5W CAJ CAM H7 115.409 2.04 +Q5W CAM CAJ CAI 120.340 3.00 +Q5W CAM CAJ CAK 121.332 3.00 +Q5W CAI CAJ CAK 118.328 1.50 +Q5W CAJ CAI CAD 122.011 1.50 +Q5W CAJ CAI H8 118.961 1.50 +Q5W CAD CAI H8 119.029 1.50 +Q5W CAI CAD CAC 122.318 1.50 +Q5W CAI CAD CAE 118.714 1.50 +Q5W CAC CAD CAE 118.967 1.50 +Q5W CAD CAC CAA 121.086 1.50 +Q5W CAD CAC H9 119.374 1.50 +Q5W CAA CAC H9 119.540 1.50 +Q5W CAC CAA CAB 120.734 1.50 +Q5W CAC CAA H10 119.554 1.50 +Q5W CAB CAA H10 119.712 1.50 +Q5W CAA CAB CAF 118.942 1.50 +Q5W CAA CAB CAG 120.336 1.67 +Q5W CAF CAB CAG 120.722 2.31 +Q5W CAB CAG CAH 180.000 3.00 +Q5W CAG CAH H11 180.000 3.00 +Q5W CAE CAF CAB 121.494 1.50 +Q5W CAE CAF H12 119.143 1.50 +Q5W CAB CAF H12 119.363 1.50 +Q5W CAD CAE CAL 118.905 1.50 +Q5W CAD CAE CAF 118.777 1.50 +Q5W CAL CAE CAF 122.318 1.50 Q5W CAK CAL CAE 121.031 1.50 -Q5W CAK CAL H13 119.572 1.50 -Q5W CAE CAL H13 119.396 1.50 -Q5W CAJ CAK CAL 121.002 1.50 -Q5W CAJ CAK H14 119.525 1.50 -Q5W CAL CAK H14 119.473 1.50 +Q5W CAK CAL H13 119.564 1.50 +Q5W CAE CAL H13 119.398 1.50 +Q5W CAJ CAK CAL 121.019 1.50 +Q5W CAJ CAK H14 119.486 1.50 +Q5W CAL CAK H14 119.496 1.50 loop_ _chem_comp_tor.comp_id @@ -170,25 +209,23 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -Q5W sp3_sp3_2 H1 CAS OAR CAO -60.000 10.0 3 -Q5W const_sp2_sp2_5 CAB CAA CAC CAD 0.000 5.0 2 -Q5W const_10 CAC CAA CAB CAG 180.000 10.0 2 -Q5W other_tor_1 CAH CAG CAB CAA 90.000 10.0 1 -Q5W const_15 CAG CAB CAF CAE 180.000 10.0 2 -Q5W other_tor_3 CAB CAG CAH H11 180.000 10.0 1 -Q5W const_17 CAD CAE CAF CAB 0.000 10.0 2 -Q5W const_33 CAD CAE CAL CAK 0.000 10.0 2 -Q5W const_37 CAJ CAK CAL CAE 0.000 10.0 2 -Q5W sp2_sp2_9 OAQ CAO OAR CAS 180.000 5.0 2 -Q5W sp2_sp2_4 CAP CAN CAO OAQ 180.000 5.0 2 -Q5W sp2_sp3_1 CAO CAN CAP H4 0.000 10.0 6 -Q5W sp2_sp2_6 CAJ CAM CAN CAP 0.000 5.0 2 -Q5W sp2_sp2_11 CAI CAJ CAM CAN 180.000 5.0 2 -Q5W const_43 CAM CAJ CAK CAL 180.000 10.0 2 -Q5W const_22 CAD CAI CAJ CAM 180.000 10.0 2 -Q5W const_27 CAC CAD CAI CAJ 180.000 10.0 2 -Q5W const_sp2_sp2_2 CAA CAC CAD CAI 180.000 5.0 2 -Q5W const_29 CAI CAD CAE CAL 0.000 10.0 2 +Q5W sp2_sp3_1 H1 CAS OAR CAO -60.000 20.0 3 +Q5W const_0 CAB CAA CAC CAD 0.000 0.0 1 +Q5W const_1 CAC CAA CAB CAG 180.000 0.0 1 +Q5W const_2 CAG CAB CAF CAE 180.000 0.0 1 +Q5W const_3 CAD CAE CAF CAB 0.000 0.0 1 +Q5W const_4 CAD CAE CAL CAK 0.000 0.0 1 +Q5W const_5 CAJ CAK CAL CAE 0.000 0.0 1 +Q5W sp2_sp2_1 OAQ CAO OAR CAS 180.000 5.0 2 +Q5W sp2_sp2_2 CAP CAN CAO OAQ 180.000 5.0 2 +Q5W sp2_sp3_2 CAO CAN CAP H4 0.000 20.0 6 +Q5W sp2_sp2_3 CAJ CAM CAN CAP 0.000 5.0 2 +Q5W sp2_sp2_4 CAI CAJ CAM CAN 180.000 5.0 2 +Q5W const_6 CAM CAJ CAK CAL 180.000 0.0 1 +Q5W const_7 CAD CAI CAJ CAM 180.000 0.0 1 +Q5W const_8 CAC CAD CAI CAJ 180.000 0.0 1 +Q5W const_9 CAA CAC CAD CAI 180.000 0.0 1 +Q5W const_10 CAI CAD CAE CAL 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -203,28 +240,52 @@ Q5W plan-1 CAE 0.020 Q5W plan-1 CAF 0.020 Q5W plan-1 CAG 0.020 Q5W plan-1 CAI 0.020 -Q5W plan-1 CAJ 0.020 -Q5W plan-1 CAK 0.020 Q5W plan-1 CAL 0.020 -Q5W plan-1 CAM 0.020 Q5W plan-1 H10 0.020 Q5W plan-1 H12 0.020 -Q5W plan-1 H13 0.020 -Q5W plan-1 H14 0.020 -Q5W plan-1 H8 0.020 -Q5W plan-1 H9 0.020 -Q5W plan-2 CAN 0.020 -Q5W plan-2 CAO 0.020 -Q5W plan-2 OAQ 0.020 -Q5W plan-2 OAR 0.020 -Q5W plan-3 CAM 0.020 +Q5W plan-1 H9 0.020 +Q5W plan-2 CAC 0.020 +Q5W plan-2 CAD 0.020 +Q5W plan-2 CAE 0.020 +Q5W plan-2 CAF 0.020 +Q5W plan-2 CAI 0.020 +Q5W plan-2 CAJ 0.020 +Q5W plan-2 CAK 0.020 +Q5W plan-2 CAL 0.020 +Q5W plan-2 CAM 0.020 +Q5W plan-2 H13 0.020 +Q5W plan-2 H14 0.020 +Q5W plan-2 H8 0.020 Q5W plan-3 CAN 0.020 Q5W plan-3 CAO 0.020 -Q5W plan-3 CAP 0.020 -Q5W plan-4 CAJ 0.020 +Q5W plan-3 OAQ 0.020 +Q5W plan-3 OAR 0.020 Q5W plan-4 CAM 0.020 Q5W plan-4 CAN 0.020 -Q5W plan-4 H7 0.020 +Q5W plan-4 CAO 0.020 +Q5W plan-4 CAP 0.020 +Q5W plan-5 CAJ 0.020 +Q5W plan-5 CAM 0.020 +Q5W plan-5 CAN 0.020 +Q5W plan-5 H7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +Q5W ring-1 CAD YES +Q5W ring-1 CAC YES +Q5W ring-1 CAA YES +Q5W ring-1 CAB YES +Q5W ring-1 CAF YES +Q5W ring-1 CAE YES +Q5W ring-2 CAJ YES +Q5W ring-2 CAI YES +Q5W ring-2 CAD YES +Q5W ring-2 CAE YES +Q5W ring-2 CAL YES +Q5W ring-2 CAK YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -232,19 +293,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -Q5W InChI InChI 1.03 InChI=1S/C17H14O2/c1-4-13-5-7-16-11-14(6-8-15(16)10-13)9-12(2)17(18)19-3/h1,5-11H,2-3H3/b12-9- -Q5W InChIKey InChI 1.03 RTMGYPGQEZWRAY-XFXZXTDPSA-N -Q5W SMILES_CANONICAL CACTVS 3.385 COC(=O)\C(C)=C/c1ccc2cc(ccc2c1)C#C -Q5W SMILES CACTVS 3.385 COC(=O)C(C)=Cc1ccc2cc(ccc2c1)C#C -Q5W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C/C(=C/c1ccc2cc(ccc2c1)C#C)/C(=O)OC -Q5W SMILES "OpenEye OEToolkits" 2.0.7 CC(=Cc1ccc2cc(ccc2c1)C#C)C(=O)OC +Q5W InChI InChI 1.03 "InChI=1S/C17H14O2/c1-4-13-5-7-16-11-14(6-8-15(16)10-13)9-12(2)17(18)19-3/h1,5-11H,2-3H3/b12-9-" +Q5W InChIKey InChI 1.03 RTMGYPGQEZWRAY-XFXZXTDPSA-N +Q5W SMILES_CANONICAL CACTVS 3.385 "COC(=O)\C(C)=C/c1ccc2cc(ccc2c1)C#C" +Q5W SMILES CACTVS 3.385 "COC(=O)C(C)=Cc1ccc2cc(ccc2c1)C#C" +Q5W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C/C(=C/c1ccc2cc(ccc2c1)C#C)/C(=O)OC" +Q5W SMILES "OpenEye OEToolkits" 2.0.7 "CC(=Cc1ccc2cc(ccc2c1)C#C)C(=O)OC" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -Q5W acedrg 243 "dictionary generator" -Q5W acedrg_database 11 "data source" -Q5W rdkit 2017.03.2 "Chemoinformatics tool" -Q5W refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +Q5W acedrg 326 "dictionary generator" +Q5W acedrg_database 12 "data source" +Q5W rdkit 2023.03.3 "Chemoinformatics tool" +Q5W servalcat 0.4.120 'optimization tool' diff --git a/q/Q62.cif b/q/Q62.cif index 5b5b0b914..2a2ef76ae 100644 --- a/q/Q62.cif +++ b/q/Q62.cif @@ -7,146 +7,210 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -Q62 Q62 ~{N}-[(5~{S})-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-oxidanylidene-6-(prop-2-ynylamino)hexyl]-2,3-bis(oxidanyl)benzamide NON-POLYMER 58 33 . +Q62 Q62 "~{N}-[(5~{S})-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-oxidanylidene-6-(prop-2-ynylamino)hexyl]-2,3-bis(oxidanyl)benzamide" NON-POLYMER 58 33 . data_comp_Q62 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -Q62 C4 C C 0 -91.705 33.566 126.461 -Q62 C14 C CR16 0 -85.167 29.901 123.363 -Q62 C5 C CH1 0 -91.366 33.681 124.969 -Q62 C6 C CH2 0 -92.125 32.655 124.122 -Q62 C11 C CR6 0 -87.818 30.522 122.724 -Q62 C7 C CH2 0 -91.929 31.192 124.511 -Q62 C8 C CH2 0 -92.398 30.196 123.461 -Q62 C9 C CH2 0 -91.568 30.121 122.188 -Q62 C10 C C 0 -89.223 30.862 122.366 -Q62 C12 C CR16 0 -86.797 30.634 121.770 -Q62 C13 C CR16 0 -85.500 30.331 122.077 -Q62 N1 N NH1 0 -91.065 32.639 127.185 -Q62 N2 N NH1 0 -90.150 29.899 122.453 -Q62 C3 C CH2 0 -91.292 32.433 128.612 -Q62 N3 N NH1 0 -89.931 33.601 124.733 -Q62 C1 C CSP 0 -93.615 31.267 129.097 -Q62 C2 C CSP 0 -92.572 31.765 128.866 -Q62 O1 O O 0 -92.548 34.319 126.946 -Q62 O2 O O 0 -89.489 32.015 122.024 -Q62 C15 C CR6 0 -86.152 29.781 124.330 -Q62 O3 O OH1 0 -85.809 29.357 125.592 -Q62 C16 C CR6 0 -87.480 30.092 124.017 -Q62 O4 O OH1 0 -88.447 29.967 124.989 -Q62 C17 C C 0 -89.088 34.609 125.004 -Q62 O5 O O 0 -89.444 35.671 125.514 -Q62 C18 C CR6 0 -87.659 34.405 124.640 -Q62 C19 C CR16 0 -87.188 34.811 123.383 -Q62 C20 C CR16 0 -85.881 34.634 123.021 -Q62 C21 C CR16 0 -84.984 34.037 123.910 -Q62 C22 C CR6 0 -85.417 33.624 125.159 -Q62 O6 O OH1 0 -84.522 33.038 126.023 -Q62 C23 C CR6 0 -86.754 33.804 125.530 -Q62 O7 O OH1 0 -87.169 33.388 126.775 -Q62 H1 H H 0 -84.274 29.691 123.576 -Q62 H2 H H 0 -91.676 34.576 124.677 -Q62 H3 H H 0 -91.853 32.766 123.188 -Q62 H4 H H 0 -93.082 32.859 124.174 -Q62 H5 H H 0 -92.424 31.022 125.340 -Q62 H6 H H 0 -90.980 31.037 124.699 -Q62 H7 H H 0 -93.320 30.421 123.212 -Q62 H8 H H 0 -92.417 29.304 123.868 -Q62 H9 H H 0 -91.689 30.947 121.675 -Q62 H10 H H 0 -91.902 29.381 121.638 -Q62 H11 H H 0 -87.014 30.924 120.901 -Q62 H12 H H 0 -84.831 30.411 121.424 -Q62 H13 H H 0 -90.484 32.119 126.792 -Q62 H14 H H 0 -89.897 29.093 122.679 -Q62 H15 H H 0 -91.280 33.308 129.074 -Q62 H16 H H 0 -90.557 31.884 128.980 -Q62 H17 H H 0 -89.615 32.861 124.403 -Q62 H18 H H 0 -94.464 30.847 129.213 -Q62 H19 H H 0 -86.328 28.820 126.022 -Q62 H20 H H 0 -88.340 30.350 125.753 -Q62 H21 H H 0 -87.786 35.213 122.779 -Q62 H22 H H 0 -85.585 34.913 122.176 -Q62 H23 H H 0 -84.083 33.915 123.662 -Q62 H24 H H 0 -84.128 32.305 125.803 -Q62 H25 H H 0 -87.430 33.966 127.357 +Q62 C4 C1 C C 0 -91.892 33.185 127.425 +Q62 C14 C2 C CR16 0 -85.430 30.072 120.306 +Q62 C5 C3 C CH1 0 -91.400 33.459 125.995 +Q62 C6 C4 C CH2 0 -91.823 32.329 125.040 +Q62 C11 C5 C CR6 0 -88.139 29.721 120.930 +Q62 C7 C6 C CH2 0 -91.121 30.959 125.168 +Q62 C8 C7 C CH2 0 -91.707 29.799 124.359 +Q62 C9 C8 C CH2 0 -91.449 29.780 122.841 +Q62 C10 C9 C C 0 -89.601 29.553 121.211 +Q62 C12 C10 C CR16 0 -87.607 29.299 119.703 +Q62 C13 C11 C CR16 0 -86.286 29.449 119.404 +Q62 N1 N1 N NH1 0 -91.124 32.449 128.246 +Q62 N2 N2 N NH1 0 -90.037 29.657 122.478 +Q62 C3 C12 C CH2 0 -91.420 32.252 129.659 +Q62 N3 N3 N NH1 0 -89.950 33.766 125.912 +Q62 C1 C13 C CSP 0 -93.320 30.471 130.079 +Q62 C2 C14 C CSP 0 -92.474 31.266 129.891 +Q62 O1 O1 O O 0 -92.993 33.643 127.770 +Q62 O2 O2 O O 0 -90.379 29.318 120.279 +Q62 C15 C15 C CR6 0 -85.912 30.533 121.514 +Q62 O3 O3 O OH1 0 -84.978 31.128 122.319 +Q62 C16 C16 C CR6 0 -87.272 30.371 121.823 +Q62 O4 O4 O OH1 0 -87.750 30.819 123.010 +Q62 C17 C17 C C 0 -89.420 34.790 125.202 +Q62 O5 O5 O O 0 -90.131 35.534 124.512 +Q62 C18 C18 C CR6 0 -87.936 35.004 125.193 +Q62 C19 C19 C CR16 0 -87.533 36.349 125.175 +Q62 C20 C20 C CR16 0 -86.221 36.713 125.202 +Q62 C21 C21 C CR16 0 -85.232 35.742 125.286 +Q62 C22 C22 C CR6 0 -85.584 34.408 125.347 +Q62 O6 O6 O OH1 0 -84.667 33.395 125.424 +Q62 C23 C23 C CR6 0 -86.931 34.027 125.326 +Q62 O7 O7 O OH1 0 -87.113 32.683 125.367 +Q62 H1 H1 H H 0 -84.518 30.182 120.095 +Q62 H2 H2 H H 0 -91.895 34.268 125.698 +Q62 H3 H3 H H 0 -92.786 32.184 125.154 +Q62 H4 H4 H H 0 -91.689 32.645 124.122 +Q62 H5 H5 H H 0 -91.126 30.700 126.114 +Q62 H6 H6 H H 0 -90.180 31.075 124.910 +Q62 H7 H7 H H 0 -91.357 28.964 124.739 +Q62 H8 H8 H H 0 -92.679 29.782 124.507 +Q62 H9 H9 H H 0 -91.943 29.030 122.451 +Q62 H10 H10 H H 0 -91.806 30.604 122.450 +Q62 H11 H11 H H 0 -88.170 28.866 119.085 +Q62 H12 H12 H H 0 -85.951 29.138 118.583 +Q62 H13 H13 H H 0 -90.417 32.030 127.954 +Q62 H14 H14 H H 0 -89.458 29.602 123.123 +Q62 H15 H15 H H 0 -91.691 33.111 130.048 +Q62 H16 H16 H H 0 -90.601 31.956 130.111 +Q62 H17 H17 H H 0 -89.421 33.274 126.390 +Q62 H18 H18 H H 0 -94.006 29.827 130.232 +Q62 H19 H19 H H 0 -85.263 31.417 123.066 +Q62 H20 H20 H H 0 -87.168 31.192 123.499 +Q62 H21 H21 H H 0 -88.190 37.021 125.119 +Q62 H22 H22 H H 0 -85.982 37.622 125.165 +Q62 H23 H23 H H 0 -84.322 35.990 125.306 +Q62 H24 H24 H H 0 -83.853 33.671 125.434 +Q62 H25 H25 H H 0 -87.910 32.428 125.248 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +Q62 C4 C(CCHN)(NCH)(O) +Q62 C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +Q62 C5 C(CCHH)(CNO)(NCH)(H) +Q62 C6 C(CCHH)(CCHN)(H)2 +Q62 C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CNO){1|C<3>,1|H<1>,1|O<2>} +Q62 C7 C(CCHH)2(H)2 +Q62 C8 C(CCHH)(CHHN)(H)2 +Q62 C9 C(CCHH)(NCH)(H)2 +Q62 C10 C(C[6a]C[6a]2)(NCH)(O) +Q62 C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +Q62 C13 C[6a](C[6a]C[6a]H)2(H){1|O<2>,2|C<3>} +Q62 N1 N(CCHH)(CCO)(H) +Q62 N2 N(CC[6a]O)(CCHH)(H) +Q62 C3 C(NCH)(CC)(H)2 +Q62 N3 N(CC[6a]O)(CCCH)(H) +Q62 C1 C(CC)(H) +Q62 C2 C(CHHN)(CH) +Q62 O1 O(CCN) +Q62 O2 O(CC[6a]N) +Q62 C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OH){1|H<1>,2|C<3>} +Q62 O3 O(C[6a]C[6a]2)(H) +Q62 C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(OH){1|C<3>,2|H<1>} +Q62 O4 O(C[6a]C[6a]2)(H) +Q62 C17 C(C[6a]C[6a]2)(NCH)(O) +Q62 O5 O(CC[6a]N) +Q62 C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CNO){1|C<3>,1|H<1>,1|O<2>} +Q62 C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +Q62 C20 C[6a](C[6a]C[6a]H)2(H){1|O<2>,2|C<3>} +Q62 C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +Q62 C22 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OH){1|H<1>,2|C<3>} +Q62 O6 O(C[6a]C[6a]2)(H) +Q62 C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(OH){1|C<3>,2|H<1>} +Q62 O7 O(C[6a]C[6a]2)(H) +Q62 H1 H(C[6a]C[6a]2) +Q62 H2 H(CCCN) +Q62 H3 H(CCCH) +Q62 H4 H(CCCH) +Q62 H5 H(CCCH) +Q62 H6 H(CCCH) +Q62 H7 H(CCCH) +Q62 H8 H(CCCH) +Q62 H9 H(CCHN) +Q62 H10 H(CCHN) +Q62 H11 H(C[6a]C[6a]2) +Q62 H12 H(C[6a]C[6a]2) +Q62 H13 H(NCC) +Q62 H14 H(NCC) +Q62 H15 H(CCHN) +Q62 H16 H(CCHN) +Q62 H17 H(NCC) +Q62 H18 H(CC) +Q62 H19 H(OC[6a]) +Q62 H20 H(OC[6a]) +Q62 H21 H(C[6a]C[6a]2) +Q62 H22 H(C[6a]C[6a]2) +Q62 H23 H(C[6a]C[6a]2) +Q62 H24 H(OC[6a]) +Q62 H25 H(OC[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -Q62 C12 C13 SINGLE y 1.364 0.0110 1.364 0.0110 -Q62 C14 C13 DOUBLE y 1.393 0.0103 1.393 0.0103 +Q62 C12 C13 SINGLE y 1.365 0.0114 1.365 0.0114 +Q62 C14 C13 DOUBLE y 1.393 0.0104 1.393 0.0104 Q62 C11 C12 DOUBLE y 1.399 0.0100 1.399 0.0100 -Q62 C10 O2 DOUBLE n 1.230 0.0114 1.230 0.0114 +Q62 C10 O2 DOUBLE n 1.230 0.0143 1.230 0.0143 Q62 C14 C15 SINGLE y 1.381 0.0100 1.381 0.0100 -Q62 C11 C10 SINGLE n 1.487 0.0100 1.487 0.0100 -Q62 C11 C16 SINGLE y 1.399 0.0100 1.399 0.0100 -Q62 C10 N2 SINGLE n 1.333 0.0111 1.333 0.0111 -Q62 C9 N2 SINGLE n 1.455 0.0100 1.455 0.0100 -Q62 C8 C9 SINGLE n 1.517 0.0143 1.517 0.0143 -Q62 C15 C16 DOUBLE y 1.395 0.0100 1.395 0.0100 -Q62 C15 O3 SINGLE n 1.374 0.0155 1.374 0.0155 -Q62 C16 O4 SINGLE n 1.374 0.0155 1.374 0.0155 -Q62 C6 C7 SINGLE n 1.523 0.0114 1.523 0.0114 -Q62 C5 C6 SINGLE n 1.528 0.0100 1.528 0.0100 -Q62 C7 C8 SINGLE n 1.514 0.0200 1.514 0.0200 -Q62 C5 N3 SINGLE n 1.451 0.0100 1.451 0.0100 -Q62 C4 C5 SINGLE n 1.530 0.0100 1.530 0.0100 -Q62 N3 C17 SINGLE n 1.337 0.0101 1.337 0.0101 -Q62 C23 O7 SINGLE n 1.374 0.0155 1.374 0.0155 -Q62 C22 O6 SINGLE n 1.374 0.0155 1.374 0.0155 -Q62 C22 C23 DOUBLE y 1.395 0.0100 1.395 0.0100 -Q62 C18 C23 SINGLE y 1.399 0.0100 1.399 0.0100 -Q62 C17 C18 SINGLE n 1.487 0.0100 1.487 0.0100 -Q62 C17 O5 DOUBLE n 1.230 0.0114 1.230 0.0114 +Q62 C11 C10 SINGLE n 1.488 0.0100 1.488 0.0100 +Q62 C11 C16 SINGLE y 1.398 0.0100 1.398 0.0100 +Q62 C10 N2 SINGLE n 1.337 0.0100 1.337 0.0100 +Q62 C9 N2 SINGLE n 1.457 0.0100 1.457 0.0100 +Q62 C8 C9 SINGLE n 1.521 0.0200 1.521 0.0200 +Q62 C15 C16 DOUBLE y 1.397 0.0100 1.397 0.0100 +Q62 C15 O3 SINGLE n 1.366 0.0100 1.366 0.0100 +Q62 C16 O4 SINGLE n 1.353 0.0108 1.353 0.0108 +Q62 C6 C7 SINGLE n 1.522 0.0200 1.522 0.0200 +Q62 C5 C6 SINGLE n 1.532 0.0105 1.532 0.0105 +Q62 C7 C8 SINGLE n 1.525 0.0102 1.525 0.0102 +Q62 C5 N3 SINGLE n 1.447 0.0199 1.447 0.0199 +Q62 C4 C5 SINGLE n 1.529 0.0100 1.529 0.0100 +Q62 N3 C17 SINGLE n 1.336 0.0139 1.336 0.0139 +Q62 C23 O7 SINGLE n 1.353 0.0108 1.353 0.0108 +Q62 C22 O6 SINGLE n 1.366 0.0100 1.366 0.0100 +Q62 C22 C23 DOUBLE y 1.397 0.0100 1.397 0.0100 +Q62 C18 C23 SINGLE y 1.398 0.0100 1.398 0.0100 +Q62 C17 C18 SINGLE n 1.488 0.0100 1.488 0.0100 +Q62 C17 O5 DOUBLE n 1.230 0.0143 1.230 0.0143 Q62 C21 C22 SINGLE y 1.381 0.0100 1.381 0.0100 Q62 C18 C19 DOUBLE y 1.399 0.0100 1.399 0.0100 -Q62 C20 C21 DOUBLE y 1.393 0.0103 1.393 0.0103 -Q62 C19 C20 SINGLE y 1.364 0.0110 1.364 0.0110 -Q62 C4 O1 DOUBLE n 1.229 0.0102 1.229 0.0102 -Q62 C4 N1 SINGLE n 1.332 0.0119 1.332 0.0119 -Q62 N1 C3 SINGLE n 1.457 0.0128 1.457 0.0128 -Q62 C1 C2 TRIPLE n 1.178 0.0107 1.178 0.0107 -Q62 C3 C2 SINGLE n 1.466 0.0100 1.466 0.0100 -Q62 C14 H1 SINGLE n 1.082 0.0130 0.942 0.0174 -Q62 C5 H2 SINGLE n 1.089 0.0100 0.991 0.0200 -Q62 C6 H3 SINGLE n 1.089 0.0100 0.980 0.0160 -Q62 C6 H4 SINGLE n 1.089 0.0100 0.980 0.0160 -Q62 C7 H5 SINGLE n 1.089 0.0100 0.981 0.0163 -Q62 C7 H6 SINGLE n 1.089 0.0100 0.981 0.0163 -Q62 C8 H7 SINGLE n 1.089 0.0100 0.981 0.0160 -Q62 C8 H8 SINGLE n 1.089 0.0100 0.981 0.0160 -Q62 C9 H9 SINGLE n 1.089 0.0100 0.981 0.0152 -Q62 C9 H10 SINGLE n 1.089 0.0100 0.981 0.0152 -Q62 C12 H11 SINGLE n 1.082 0.0130 0.941 0.0168 -Q62 C13 H12 SINGLE n 1.082 0.0130 0.938 0.0149 -Q62 N1 H13 SINGLE n 1.016 0.0100 0.874 0.0200 -Q62 N2 H14 SINGLE n 1.016 0.0100 0.873 0.0200 -Q62 C3 H15 SINGLE n 1.089 0.0100 0.989 0.0100 -Q62 C3 H16 SINGLE n 1.089 0.0100 0.989 0.0100 -Q62 N3 H17 SINGLE n 1.016 0.0100 0.872 0.0200 -Q62 C1 H18 SINGLE n 1.048 0.0100 0.950 0.0200 -Q62 O3 H19 SINGLE n 0.966 0.0059 0.861 0.0200 -Q62 O4 H20 SINGLE n 0.966 0.0059 0.861 0.0200 -Q62 C19 H21 SINGLE n 1.082 0.0130 0.941 0.0168 -Q62 C20 H22 SINGLE n 1.082 0.0130 0.938 0.0149 -Q62 C21 H23 SINGLE n 1.082 0.0130 0.942 0.0174 -Q62 O6 H24 SINGLE n 0.966 0.0059 0.861 0.0200 -Q62 O7 H25 SINGLE n 0.966 0.0059 0.861 0.0200 +Q62 C20 C21 DOUBLE y 1.393 0.0104 1.393 0.0104 +Q62 C19 C20 SINGLE y 1.365 0.0114 1.365 0.0114 +Q62 C4 O1 DOUBLE n 1.235 0.0159 1.235 0.0159 +Q62 C4 N1 SINGLE n 1.332 0.0113 1.332 0.0113 +Q62 N1 C3 SINGLE n 1.455 0.0100 1.455 0.0100 +Q62 C1 C2 TRIPLE n 1.176 0.0105 1.176 0.0105 +Q62 C3 C2 SINGLE n 1.462 0.0100 1.462 0.0100 +Q62 C14 H1 SINGLE n 1.085 0.0150 0.943 0.0190 +Q62 C5 H2 SINGLE n 1.092 0.0100 0.995 0.0153 +Q62 C6 H3 SINGLE n 1.092 0.0100 0.980 0.0200 +Q62 C6 H4 SINGLE n 1.092 0.0100 0.980 0.0200 +Q62 C7 H5 SINGLE n 1.092 0.0100 0.982 0.0163 +Q62 C7 H6 SINGLE n 1.092 0.0100 0.982 0.0163 +Q62 C8 H7 SINGLE n 1.092 0.0100 0.982 0.0161 +Q62 C8 H8 SINGLE n 1.092 0.0100 0.982 0.0161 +Q62 C9 H9 SINGLE n 1.092 0.0100 0.979 0.0175 +Q62 C9 H10 SINGLE n 1.092 0.0100 0.979 0.0175 +Q62 C12 H11 SINGLE n 1.085 0.0150 0.942 0.0169 +Q62 C13 H12 SINGLE n 1.085 0.0150 0.940 0.0147 +Q62 N1 H13 SINGLE n 1.013 0.0120 0.873 0.0200 +Q62 N2 H14 SINGLE n 1.013 0.0120 0.868 0.0200 +Q62 C3 H15 SINGLE n 1.092 0.0100 0.981 0.0140 +Q62 C3 H16 SINGLE n 1.092 0.0100 0.981 0.0140 +Q62 N3 H17 SINGLE n 1.013 0.0120 0.876 0.0200 +Q62 C1 H18 SINGLE n 1.044 0.0220 0.953 0.0200 +Q62 O3 H19 SINGLE n 0.966 0.0059 0.858 0.0200 +Q62 O4 H20 SINGLE n 0.966 0.0059 0.858 0.0200 +Q62 C19 H21 SINGLE n 1.085 0.0150 0.942 0.0169 +Q62 C20 H22 SINGLE n 1.085 0.0150 0.940 0.0147 +Q62 C21 H23 SINGLE n 1.085 0.0150 0.943 0.0190 +Q62 O6 H24 SINGLE n 0.966 0.0059 0.858 0.0200 +Q62 O7 H25 SINGLE n 0.966 0.0059 0.858 0.0200 loop_ _chem_comp_angle.comp_id @@ -155,102 +219,102 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -Q62 C5 C4 O1 120.139 1.50 -Q62 C5 C4 N1 117.250 1.50 -Q62 O1 C4 N1 122.611 1.50 -Q62 C13 C14 C15 119.932 1.50 -Q62 C13 C14 H1 120.228 1.50 -Q62 C15 C14 H1 119.840 1.50 -Q62 C6 C5 N3 110.984 1.61 -Q62 C6 C5 C4 111.390 2.17 -Q62 C6 C5 H2 108.242 1.50 -Q62 N3 C5 C4 110.342 2.62 -Q62 N3 C5 H2 109.084 1.50 -Q62 C4 C5 H2 107.852 1.50 -Q62 C7 C6 C5 113.702 1.73 -Q62 C7 C6 H3 108.650 1.50 -Q62 C7 C6 H4 108.650 1.50 -Q62 C5 C6 H3 108.827 1.50 -Q62 C5 C6 H4 108.827 1.50 -Q62 H3 C6 H4 107.844 1.50 -Q62 C12 C11 C10 121.280 3.00 -Q62 C12 C11 C16 118.504 1.50 -Q62 C10 C11 C16 120.217 2.42 -Q62 C6 C7 C8 113.328 2.00 -Q62 C6 C7 H5 108.601 1.50 -Q62 C6 C7 H6 108.601 1.50 -Q62 C8 C7 H5 108.806 1.50 -Q62 C8 C7 H6 108.806 1.50 -Q62 H5 C7 H6 107.646 1.50 -Q62 C9 C8 C7 113.159 3.00 -Q62 C9 C8 H7 108.956 1.50 -Q62 C9 C8 H8 108.956 1.50 -Q62 C7 C8 H7 109.041 1.50 -Q62 C7 C8 H8 109.041 1.50 -Q62 H7 C8 H8 107.927 1.57 -Q62 N2 C9 C8 112.199 1.50 -Q62 N2 C9 H9 109.020 1.50 -Q62 N2 C9 H10 109.020 1.50 -Q62 C8 C9 H9 109.197 1.51 -Q62 C8 C9 H10 109.197 1.51 -Q62 H9 C9 H10 107.877 1.50 -Q62 O2 C10 C11 119.811 1.50 -Q62 O2 C10 N2 121.812 1.50 -Q62 C11 C10 N2 118.378 1.50 -Q62 C13 C12 C11 121.608 1.50 -Q62 C13 C12 H11 119.483 1.50 -Q62 C11 C12 H11 118.909 1.50 -Q62 C12 C13 C14 120.302 1.50 -Q62 C12 C13 H12 119.988 1.50 -Q62 C14 C13 H12 119.710 1.50 -Q62 C4 N1 C3 122.163 2.35 -Q62 C4 N1 H13 119.086 1.52 -Q62 C3 N1 H13 118.751 2.23 -Q62 C10 N2 C9 121.796 1.50 -Q62 C10 N2 H14 119.379 1.77 -Q62 C9 N2 H14 118.813 1.50 -Q62 N1 C3 C2 111.532 1.60 -Q62 N1 C3 H15 109.150 1.50 -Q62 N1 C3 H16 109.150 1.50 -Q62 C2 C3 H15 109.381 1.50 -Q62 C2 C3 H16 109.381 1.50 -Q62 H15 C3 H16 107.977 1.50 -Q62 C5 N3 C17 121.882 1.50 -Q62 C5 N3 H17 118.097 1.56 -Q62 C17 N3 H17 120.021 1.94 -Q62 C2 C1 H18 179.517 1.50 -Q62 C1 C2 C3 178.786 1.50 -Q62 C14 C15 C16 119.598 1.50 -Q62 C14 C15 O3 120.201 3.00 -Q62 C16 C15 O3 120.201 3.00 -Q62 C15 O3 H19 120.000 3.00 -Q62 C11 C16 C15 120.057 1.50 -Q62 C11 C16 O4 119.972 3.00 -Q62 C15 C16 O4 119.972 3.00 -Q62 C16 O4 H20 120.000 3.00 -Q62 N3 C17 C18 117.026 1.50 -Q62 N3 C17 O5 122.654 1.50 -Q62 C18 C17 O5 120.321 1.50 -Q62 C23 C18 C17 120.217 2.42 -Q62 C23 C18 C19 118.504 1.50 -Q62 C17 C18 C19 121.280 3.00 -Q62 C18 C19 C20 121.608 1.50 -Q62 C18 C19 H21 118.909 1.50 -Q62 C20 C19 H21 119.483 1.50 -Q62 C21 C20 C19 120.302 1.50 -Q62 C21 C20 H22 119.710 1.50 -Q62 C19 C20 H22 119.988 1.50 -Q62 C22 C21 C20 119.932 1.50 -Q62 C22 C21 H23 119.840 1.50 -Q62 C20 C21 H23 120.228 1.50 -Q62 O6 C22 C23 120.201 3.00 -Q62 O6 C22 C21 120.201 3.00 -Q62 C23 C22 C21 119.598 1.50 -Q62 C22 O6 H24 120.000 3.00 -Q62 O7 C23 C22 119.972 3.00 -Q62 O7 C23 C18 119.972 3.00 -Q62 C22 C23 C18 120.057 1.50 -Q62 C23 O7 H25 120.000 3.00 +Q62 C5 C4 O1 120.287 1.57 +Q62 C5 C4 N1 116.969 1.50 +Q62 O1 C4 N1 122.744 1.50 +Q62 C13 C14 C15 120.052 1.50 +Q62 C13 C14 H1 120.208 1.50 +Q62 C15 C14 H1 119.738 1.50 +Q62 C6 C5 N3 110.629 2.29 +Q62 C6 C5 C4 110.499 3.00 +Q62 C6 C5 H2 108.286 1.50 +Q62 N3 C5 C4 113.491 2.18 +Q62 N3 C5 H2 109.005 1.50 +Q62 C4 C5 H2 107.861 1.50 +Q62 C7 C6 C5 114.171 2.05 +Q62 C7 C6 H3 108.413 1.50 +Q62 C7 C6 H4 108.413 1.50 +Q62 C5 C6 H3 108.732 1.50 +Q62 C5 C6 H4 108.732 1.50 +Q62 H3 C6 H4 107.655 1.50 +Q62 C12 C11 C10 120.739 3.00 +Q62 C12 C11 C16 118.455 1.50 +Q62 C10 C11 C16 120.806 3.00 +Q62 C6 C7 C8 113.403 3.00 +Q62 C6 C7 H5 108.381 1.50 +Q62 C6 C7 H6 108.381 1.50 +Q62 C8 C7 H5 108.819 1.50 +Q62 C8 C7 H6 108.819 1.50 +Q62 H5 C7 H6 107.566 1.82 +Q62 C9 C8 C7 113.186 3.00 +Q62 C9 C8 H7 108.991 1.50 +Q62 C9 C8 H8 108.991 1.50 +Q62 C7 C8 H7 108.993 1.92 +Q62 C7 C8 H8 108.993 1.92 +Q62 H7 C8 H8 107.958 2.23 +Q62 N2 C9 C8 112.335 1.50 +Q62 N2 C9 H9 109.047 1.50 +Q62 N2 C9 H10 109.047 1.50 +Q62 C8 C9 H9 109.172 2.35 +Q62 C8 C9 H10 109.172 2.35 +Q62 H9 C9 H10 107.932 1.94 +Q62 O2 C10 C11 120.021 1.50 +Q62 O2 C10 N2 121.942 1.50 +Q62 C11 C10 N2 118.037 1.57 +Q62 C13 C12 C11 121.597 1.50 +Q62 C13 C12 H11 119.497 1.50 +Q62 C11 C12 H11 118.906 1.50 +Q62 C12 C13 C14 120.359 1.50 +Q62 C12 C13 H12 119.961 1.50 +Q62 C14 C13 H12 119.681 1.50 +Q62 C4 N1 C3 122.024 1.50 +Q62 C4 N1 H13 118.887 3.00 +Q62 C3 N1 H13 119.089 3.00 +Q62 C10 N2 C9 122.183 1.75 +Q62 C10 N2 H14 119.612 3.00 +Q62 C9 N2 H14 118.205 3.00 +Q62 N1 C3 C2 112.952 1.50 +Q62 N1 C3 H15 108.547 1.50 +Q62 N1 C3 H16 108.547 1.50 +Q62 C2 C3 H15 109.087 1.50 +Q62 C2 C3 H16 109.087 1.50 +Q62 H15 C3 H16 108.247 1.97 +Q62 C5 N3 C17 122.020 1.50 +Q62 C5 N3 H17 118.161 2.47 +Q62 C17 N3 H17 119.819 3.00 +Q62 C2 C1 H18 180.000 3.00 +Q62 C1 C2 C3 180.000 3.00 +Q62 C14 C15 C16 119.566 1.50 +Q62 C14 C15 O3 121.436 3.00 +Q62 C16 C15 O3 118.998 3.00 +Q62 C15 O3 H19 110.035 3.00 +Q62 C11 C16 C15 119.974 1.50 +Q62 C11 C16 O4 122.510 2.93 +Q62 C15 C16 O4 117.516 1.60 +Q62 C16 O4 H20 108.338 3.00 +Q62 N3 C17 C18 118.340 2.25 +Q62 N3 C17 O5 121.856 1.57 +Q62 C18 C17 O5 119.804 1.50 +Q62 C23 C18 C17 120.806 3.00 +Q62 C23 C18 C19 118.455 1.50 +Q62 C17 C18 C19 120.739 3.00 +Q62 C18 C19 C20 121.597 1.50 +Q62 C18 C19 H21 118.906 1.50 +Q62 C20 C19 H21 119.497 1.50 +Q62 C21 C20 C19 120.359 1.50 +Q62 C21 C20 H22 119.681 1.50 +Q62 C19 C20 H22 119.961 1.50 +Q62 C22 C21 C20 120.052 1.50 +Q62 C22 C21 H23 119.738 1.50 +Q62 C20 C21 H23 120.208 1.50 +Q62 O6 C22 C23 118.998 3.00 +Q62 O6 C22 C21 121.436 3.00 +Q62 C23 C22 C21 119.566 1.50 +Q62 C22 O6 H24 110.035 3.00 +Q62 O7 C23 C22 117.516 1.60 +Q62 O7 C23 C18 122.510 2.93 +Q62 C22 C23 C18 119.974 1.50 +Q62 C23 O7 H25 108.338 3.00 loop_ _chem_comp_tor.comp_id @@ -262,37 +326,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -Q62 sp2_sp2_25 C5 C4 N1 C3 180.000 5.0 2 -Q62 sp2_sp3_13 O1 C4 C5 C6 0.000 10.0 6 -Q62 sp2_sp3_20 C4 N1 C3 C2 120.000 10.0 6 -Q62 sp3_sp3_37 C1 C2 C3 N1 180.000 10.0 3 -Q62 sp2_sp2_15 O5 C17 N3 C5 0.000 5.0 2 -Q62 other_tor_1 H18 C1 C2 C3 180.000 10.0 1 -Q62 sp2_sp2_9 C14 C15 O3 H19 180.000 5.0 2 -Q62 const_20 O3 C15 C16 O4 0.000 10.0 2 -Q62 const_sp2_sp2_1 C12 C13 C14 C15 0.000 5.0 2 -Q62 const_42 C13 C14 C15 O3 180.000 10.0 2 -Q62 sp2_sp2_11 C11 C16 O4 H20 180.000 5.0 2 -Q62 sp2_sp2_21 N3 C17 C18 C23 180.000 5.0 2 -Q62 const_47 C17 C18 C19 C20 180.000 10.0 2 -Q62 const_24 C17 C18 C23 O7 0.000 10.0 2 -Q62 const_37 C18 C19 C20 C21 0.000 10.0 2 -Q62 const_33 C19 C20 C21 C22 0.000 10.0 2 -Q62 const_30 C20 C21 C22 O6 180.000 10.0 2 -Q62 sp2_sp2_19 C23 C22 O6 H24 180.000 5.0 2 -Q62 const_28 O6 C22 C23 O7 0.000 10.0 2 -Q62 sp2_sp3_7 C17 N3 C5 C6 0.000 10.0 6 -Q62 sp3_sp3_19 N3 C5 C6 C7 180.000 10.0 3 -Q62 sp2_sp2_17 C22 C23 O7 H25 180.000 5.0 2 -Q62 sp3_sp3_10 C5 C6 C7 C8 180.000 10.0 3 -Q62 const_16 C10 C11 C16 O4 0.000 10.0 2 -Q62 sp2_sp2_3 O2 C10 C11 C12 0.000 5.0 2 -Q62 const_11 C10 C11 C12 C13 180.000 10.0 2 -Q62 sp3_sp3_28 C6 C7 C8 C9 180.000 10.0 3 -Q62 sp3_sp3_1 C7 C8 C9 N2 180.000 10.0 3 -Q62 sp2_sp3_2 C10 N2 C9 C8 120.000 10.0 6 -Q62 sp2_sp2_7 O2 C10 N2 C9 0.000 5.0 2 -Q62 const_sp2_sp2_5 C11 C12 C13 C14 0.000 5.0 2 +Q62 sp2_sp2_1 C5 C4 N1 C3 180.000 5.0 2 +Q62 sp2_sp3_1 O1 C4 C5 C6 0.000 20.0 6 +Q62 sp2_sp3_2 C4 N1 C3 C2 120.000 20.0 6 +Q62 sp2_sp2_2 O5 C17 N3 C5 0.000 5.0 2 +Q62 sp2_sp2_3 C14 C15 O3 H19 180.000 5.0 2 +Q62 const_0 O3 C15 C16 O4 0.000 0.0 1 +Q62 const_1 C12 C13 C14 C15 0.000 0.0 1 +Q62 const_2 C13 C14 C15 O3 180.000 0.0 1 +Q62 sp2_sp2_4 C11 C16 O4 H20 180.000 5.0 2 +Q62 sp2_sp2_5 N3 C17 C18 C23 180.000 5.0 2 +Q62 const_3 C17 C18 C19 C20 180.000 0.0 1 +Q62 const_4 C17 C18 C23 O7 0.000 0.0 1 +Q62 const_5 C18 C19 C20 C21 0.000 0.0 1 +Q62 const_6 C19 C20 C21 C22 0.000 0.0 1 +Q62 const_7 C20 C21 C22 O6 180.000 0.0 1 +Q62 sp2_sp2_6 C23 C22 O6 H24 180.000 5.0 2 +Q62 const_8 O6 C22 C23 O7 0.000 0.0 1 +Q62 sp2_sp3_3 C17 N3 C5 C6 0.000 20.0 6 +Q62 sp3_sp3_1 N3 C5 C6 C7 180.000 10.0 3 +Q62 sp2_sp2_7 C22 C23 O7 H25 180.000 5.0 2 +Q62 sp3_sp3_2 C5 C6 C7 C8 180.000 10.0 3 +Q62 const_9 C10 C11 C16 O4 0.000 0.0 1 +Q62 sp2_sp2_8 O2 C10 C11 C12 0.000 5.0 2 +Q62 const_10 C10 C11 C12 C13 180.000 0.0 1 +Q62 sp3_sp3_3 C6 C7 C8 C9 180.000 10.0 3 +Q62 sp3_sp3_4 C7 C8 C9 N2 180.000 10.0 3 +Q62 sp2_sp3_4 C10 N2 C9 C8 120.000 20.0 6 +Q62 sp2_sp2_9 O2 C10 N2 C9 0.000 5.0 2 +Q62 const_11 C11 C12 C13 C14 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -316,11 +378,11 @@ Q62 plan-1 C13 0.020 Q62 plan-1 C14 0.020 Q62 plan-1 C15 0.020 Q62 plan-1 C16 0.020 -Q62 plan-1 H1 0.020 +Q62 plan-1 H1 0.020 Q62 plan-1 H11 0.020 Q62 plan-1 H12 0.020 -Q62 plan-1 O3 0.020 -Q62 plan-1 O4 0.020 +Q62 plan-1 O3 0.020 +Q62 plan-1 O4 0.020 Q62 plan-2 C17 0.020 Q62 plan-2 C18 0.020 Q62 plan-2 C19 0.020 @@ -331,32 +393,50 @@ Q62 plan-2 C23 0.020 Q62 plan-2 H21 0.020 Q62 plan-2 H22 0.020 Q62 plan-2 H23 0.020 -Q62 plan-2 O6 0.020 -Q62 plan-2 O7 0.020 -Q62 plan-3 C4 0.020 -Q62 plan-3 C5 0.020 -Q62 plan-3 N1 0.020 -Q62 plan-3 O1 0.020 +Q62 plan-2 O6 0.020 +Q62 plan-2 O7 0.020 +Q62 plan-3 C4 0.020 +Q62 plan-3 C5 0.020 +Q62 plan-3 N1 0.020 +Q62 plan-3 O1 0.020 Q62 plan-4 C10 0.020 Q62 plan-4 C11 0.020 -Q62 plan-4 N2 0.020 -Q62 plan-4 O2 0.020 -Q62 plan-5 C3 0.020 -Q62 plan-5 C4 0.020 +Q62 plan-4 N2 0.020 +Q62 plan-4 O2 0.020 +Q62 plan-5 C3 0.020 +Q62 plan-5 C4 0.020 Q62 plan-5 H13 0.020 -Q62 plan-5 N1 0.020 +Q62 plan-5 N1 0.020 Q62 plan-6 C10 0.020 -Q62 plan-6 C9 0.020 +Q62 plan-6 C9 0.020 Q62 plan-6 H14 0.020 -Q62 plan-6 N2 0.020 +Q62 plan-6 N2 0.020 Q62 plan-7 C17 0.020 -Q62 plan-7 C5 0.020 +Q62 plan-7 C5 0.020 Q62 plan-7 H17 0.020 -Q62 plan-7 N3 0.020 +Q62 plan-7 N3 0.020 Q62 plan-8 C17 0.020 Q62 plan-8 C18 0.020 -Q62 plan-8 N3 0.020 -Q62 plan-8 O5 0.020 +Q62 plan-8 N3 0.020 +Q62 plan-8 O5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +Q62 ring-1 C14 YES +Q62 ring-1 C11 YES +Q62 ring-1 C12 YES +Q62 ring-1 C13 YES +Q62 ring-1 C15 YES +Q62 ring-1 C16 YES +Q62 ring-2 C18 YES +Q62 ring-2 C19 YES +Q62 ring-2 C20 YES +Q62 ring-2 C21 YES +Q62 ring-2 C22 YES +Q62 ring-2 C23 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -364,19 +444,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -Q62 InChI InChI 1.03 InChI=1S/C23H25N3O7/c1-2-12-24-23(33)16(26-22(32)15-8-6-11-18(28)20(15)30)9-3-4-13-25-21(31)14-7-5-10-17(27)19(14)29/h1,5-8,10-11,16,27-30H,3-4,9,12-13H2,(H,24,33)(H,25,31)(H,26,32)/t16-/m0/s1 -Q62 InChIKey InChI 1.03 PCGZMSMZUKWVQZ-INIZCTEOSA-N -Q62 SMILES_CANONICAL CACTVS 3.385 Oc1cccc(C(=O)NCCCC[C@H](NC(=O)c2cccc(O)c2O)C(=O)NCC#C)c1O -Q62 SMILES CACTVS 3.385 Oc1cccc(C(=O)NCCCC[CH](NC(=O)c2cccc(O)c2O)C(=O)NCC#C)c1O -Q62 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C#CCNC(=O)[C@H](CCCCNC(=O)c1cccc(c1O)O)NC(=O)c2cccc(c2O)O -Q62 SMILES "OpenEye OEToolkits" 2.0.7 C#CCNC(=O)C(CCCCNC(=O)c1cccc(c1O)O)NC(=O)c2cccc(c2O)O +Q62 InChI InChI 1.03 "InChI=1S/C23H25N3O7/c1-2-12-24-23(33)16(26-22(32)15-8-6-11-18(28)20(15)30)9-3-4-13-25-21(31)14-7-5-10-17(27)19(14)29/h1,5-8,10-11,16,27-30H,3-4,9,12-13H2,(H,24,33)(H,25,31)(H,26,32)/t16-/m0/s1" +Q62 InChIKey InChI 1.03 PCGZMSMZUKWVQZ-INIZCTEOSA-N +Q62 SMILES_CANONICAL CACTVS 3.385 "Oc1cccc(C(=O)NCCCC[C@H](NC(=O)c2cccc(O)c2O)C(=O)NCC#C)c1O" +Q62 SMILES CACTVS 3.385 "Oc1cccc(C(=O)NCCCC[CH](NC(=O)c2cccc(O)c2O)C(=O)NCC#C)c1O" +Q62 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C#CCNC(=O)[C@H](CCCCNC(=O)c1cccc(c1O)O)NC(=O)c2cccc(c2O)O" +Q62 SMILES "OpenEye OEToolkits" 2.0.7 "C#CCNC(=O)C(CCCCNC(=O)c1cccc(c1O)O)NC(=O)c2cccc(c2O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -Q62 acedrg 243 "dictionary generator" -Q62 acedrg_database 11 "data source" -Q62 rdkit 2017.03.2 "Chemoinformatics tool" -Q62 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +Q62 acedrg 326 "dictionary generator" +Q62 acedrg_database 12 "data source" +Q62 rdkit 2023.03.3 "Chemoinformatics tool" +Q62 servalcat 0.4.120 'optimization tool' diff --git a/q/Q6G.cif b/q/Q6G.cif index bbf2c6880..c20caf4c4 100644 --- a/q/Q6G.cif +++ b/q/Q6G.cif @@ -13,168 +13,244 @@ data_comp_Q6G loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -Q6G CAA C CH3 0 0.767 7.959 -0.496 -Q6G CAB C CT 0 2.125 7.705 -1.130 -Q6G CAE C CH3 0 3.239 8.337 -0.310 -Q6G OAC O OH1 0 2.131 8.343 -2.420 -Q6G CAD C CH2 0 2.336 6.215 -1.305 -Q6G OAF O O2 0 3.654 5.962 -1.850 -Q6G CAG C CR6 0 4.010 4.776 -2.436 -Q6G CAH C CR16 0 5.250 4.756 -3.160 -Q6G CAL C CR16 0 3.228 3.565 -2.361 -Q6G NAK N NT 0 3.699 2.435 -2.995 -Q6G NAO N NRD5 0 3.060 1.236 -3.004 -Q6G CAN C CR15 0 3.838 0.437 -3.710 -Q6G CAM C CR5 0 4.980 1.085 -4.168 -Q6G CAP C CSP 0 6.016 0.511 -4.952 -Q6G NAQ N NSP 0 6.866 0.044 -5.571 -Q6G CAJ C CR56 0 4.887 2.407 -3.694 -Q6G CAI C CR6 0 5.690 3.583 -3.786 -Q6G CAR C CR6 0 6.972 3.563 -4.539 -Q6G CAS C CR16 0 8.096 2.922 -4.027 -Q6G NAT N NRD6 0 9.261 2.892 -4.690 -Q6G CAW C CR16 0 7.084 4.194 -5.775 -Q6G CAV C CR16 0 8.287 4.168 -6.465 -Q6G CAU C CR6 0 9.369 3.498 -5.881 -Q6G NAX N NR6 0 10.656 3.414 -6.530 -Q6G CAY C CH2 0 11.672 2.453 -6.059 -Q6G CBC C CH2 0 11.008 4.269 -7.679 -Q6G CBB C CH1 0 12.361 3.921 -8.293 -Q6G CBA C CH2 0 13.450 3.838 -7.188 -Q6G CAZ C CH1 0 12.909 2.401 -6.950 -Q6G NBA N NT 0 12.519 2.448 -8.381 -Q6G CBD C CH2 0 11.682 1.488 -9.099 -Q6G CBE C CR6 0 12.210 0.081 -8.939 -Q6G CBF C CR16 0 11.550 -0.866 -8.163 -Q6G NBG N NRD6 0 11.997 -2.127 -7.995 -Q6G CBJ C CR16 0 13.393 -0.315 -9.560 -Q6G CBI C CR16 0 13.865 -1.593 -9.400 -Q6G CBH C CR6 0 13.118 -2.470 -8.608 -Q6G OBK O O2 0 13.559 -3.740 -8.413 -Q6G CBL C CH3 0 14.018 -4.512 -9.536 -Q6G H1 H H 0 0.093 7.416 -0.938 -Q6G H2 H H 0 0.536 8.899 -0.590 -Q6G H3 H H 0 0.801 7.727 0.448 -Q6G H4 H H 0 3.451 7.764 0.446 -Q6G H5 H H 0 2.950 9.207 0.015 -Q6G H6 H H 0 4.030 8.447 -0.865 -Q6G H7 H H 0 1.519 8.020 -2.912 -Q6G H8 H H 0 1.648 5.865 -1.907 -Q6G H9 H H 0 2.241 5.774 -0.436 -Q6G H10 H H 0 5.772 5.539 -3.215 -Q6G H11 H H 0 2.418 3.546 -1.897 -Q6G H12 H H 0 3.632 -0.468 -3.877 -Q6G H13 H H 0 8.036 2.487 -3.187 -Q6G H14 H H 0 6.339 4.639 -6.144 -Q6G H15 H H 0 8.354 4.599 -7.309 -Q6G H16 H H 0 11.940 2.708 -5.149 -Q6G H17 H H 0 11.261 1.562 -6.023 -Q6G H18 H H 0 11.015 5.204 -7.379 -Q6G H19 H H 0 10.315 4.169 -8.367 -Q6G H20 H H 0 12.602 4.406 -9.116 -Q6G H21 H H 0 14.373 3.877 -7.522 -Q6G H22 H H 0 13.311 4.454 -6.435 -Q6G H23 H H 0 13.575 1.709 -6.731 -Q6G H25 H H 0 11.665 1.724 -10.049 -Q6G H26 H H 0 10.768 1.537 -8.753 -Q6G H27 H H 0 10.751 -0.615 -7.735 -Q6G H28 H H 0 13.873 0.297 -10.093 -Q6G H29 H H 0 14.671 -1.858 -9.826 -Q6G H30 H H 0 14.932 -4.260 -9.746 -Q6G H31 H H 0 13.450 -4.341 -10.306 -Q6G H32 H H 0 13.985 -5.456 -9.313 +Q6G CAA C1 C CH3 0 -7.905 1.360 3.203 +Q6G CAB C2 C CT 0 -8.242 1.135 1.726 +Q6G CAE C3 C CH3 0 -9.732 1.366 1.443 +Q6G OAC O1 O OH1 0 -7.508 2.183 1.058 +Q6G CAD C4 C CH2 0 -7.780 -0.261 1.247 +Q6G OAF O2 O O 0 -6.328 -0.326 1.095 +Q6G CAG C5 C CR6 0 -5.553 -0.148 -0.001 +Q6G CAH C6 C CR16 0 -4.175 -0.307 0.200 +Q6G CAL C7 C CR16 0 -5.994 0.171 -1.302 +Q6G NAK N1 N NH0 0 -5.113 0.452 -2.301 +Q6G NAO N2 N N20 0 -5.360 0.965 -3.545 +Q6G CAN C8 C CR15 0 -4.180 1.107 -4.157 +Q6G CAM C9 C CR5 0 -3.154 0.715 -3.347 +Q6G CAP C10 C CSP 0 -1.795 0.779 -3.760 +Q6G NAQ N3 N NSP 0 -0.705 0.834 -4.096 +Q6G CAJ C11 C CR56 0 -3.757 0.297 -2.117 +Q6G CAI C12 C CR6 0 -3.270 -0.225 -0.869 +Q6G CAR C13 C CR6 0 -1.813 -0.543 -0.682 +Q6G CAS C14 C CR16 0 -1.134 -1.385 -1.552 +Q6G NAT N4 N N20 0 0.148 -1.719 -1.391 +Q6G CAW C15 C CR16 0 -1.145 -0.175 0.483 +Q6G CAV C16 C CR16 0 0.187 -0.507 0.668 +Q6G CAU C17 C CR6 0 0.819 -1.307 -0.295 +Q6G NAX N5 N NH0 0 2.220 -1.744 -0.202 +Q6G CAY C18 C CH2 0 2.787 -2.630 -1.245 +Q6G CBC C19 C CH2 0 3.117 -1.345 0.908 +Q6G CBB C20 C CH1 0 4.496 -1.990 0.843 +Q6G CBA C21 C CH2 0 4.404 -3.519 0.528 +Q6G CAZ C22 C CH1 0 4.218 -3.071 -0.959 +Q6G NBA N6 N N30 0 4.993 -1.862 -0.557 +Q6G CBD C23 C CH2 0 6.384 -1.608 -0.965 +Q6G CBE C24 C CR6 0 6.894 -0.238 -0.581 +Q6G CBF C25 C CR16 0 7.677 -0.042 0.547 +Q6G NBG N7 N N20 0 8.153 1.163 0.914 +Q6G CBJ C26 C CR16 0 6.608 0.883 -1.356 +Q6G CBI C27 C CR16 0 7.080 2.109 -1.001 +Q6G CBH C28 C CR6 0 7.851 2.199 0.149 +Q6G OBK O3 O O 0 8.269 3.468 0.406 +Q6G CBL C29 C CH3 0 9.103 3.736 1.552 +Q6G H1 H1 H H 0 -8.378 0.709 3.755 +Q6G H2 H2 H H 0 -8.170 2.262 3.468 +Q6G H3 H3 H H 0 -6.944 1.260 3.340 +Q6G H4 H4 H H 0 -9.898 1.288 0.484 +Q6G H5 H5 H H 0 -9.988 2.261 1.736 +Q6G H6 H6 H H 0 -10.267 0.703 1.918 +Q6G H7 H7 H H 0 -7.589 2.172 0.219 +Q6G H8 H8 H H 0 -8.076 -0.935 1.896 +Q6G H9 H9 H H 0 -8.213 -0.465 0.392 +Q6G H10 H10 H H 0 -3.862 -0.483 1.069 +Q6G H11 H11 H H 0 -6.913 0.189 -1.504 +Q6G H12 H12 H H 0 -4.067 1.435 -5.037 +Q6G H13 H13 H H 0 -1.576 -1.676 -2.330 +Q6G H14 H14 H H 0 -1.568 0.373 1.105 +Q6G H15 H15 H H 0 0.638 -0.204 1.447 +Q6G H16 H16 H H 0 2.232 -3.435 -1.334 +Q6G H17 H17 H H 0 2.773 -2.172 -2.112 +Q6G H18 H18 H H 0 3.231 -0.370 0.906 +Q6G H19 H19 H H 0 2.707 -1.584 1.767 +Q6G H20 H20 H H 0 5.134 -1.721 1.551 +Q6G H21 H21 H H 0 3.631 -3.977 0.922 +Q6G H22 H22 H H 0 5.233 -4.014 0.697 +Q6G H23 H23 H H 0 4.639 -3.643 -1.649 +Q6G H25 H25 H H 0 6.959 -2.291 -0.560 +Q6G H26 H26 H H 0 6.445 -1.708 -1.938 +Q6G H27 H27 H H 0 7.886 -0.792 1.087 +Q6G H28 H28 H H 0 6.080 0.793 -2.134 +Q6G H29 H29 H H 0 6.882 2.868 -1.527 +Q6G H30 H30 H H 0 8.630 3.484 2.362 +Q6G H31 H31 H H 0 9.314 4.684 1.582 +Q6G H32 H32 H H 0 9.924 3.223 1.482 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +Q6G CAA C(CCCO)(H)3 +Q6G CAB C(CHHO)(CH3)2(OH) +Q6G CAE C(CCCO)(H)3 +Q6G OAC O(CC3)(H) +Q6G CAD C(OC[6])(CCCO)(H)2 +Q6G OAF O(C[6]C[6]2)(CCHH) +Q6G CAG C[6](C[6]N[5a,6]H)(C[6]C[6]H)(OC){1|N<2>,2|C<3>} +Q6G CAH C[6](C[6]C[5a,6]C[6a])(C[6]C[6]O)(H){1|H<1>,1|N<3>,3|C<3>} +Q6G CAL C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]O)(H){1|H<1>,3|C<3>} +Q6G NAK N[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a])(C[6]C[6]H){1|C<2>,1|H<1>,1|O<2>,2|C<3>} +Q6G NAO N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|H<1>,2|C<3>} +Q6G CAN C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(H){2|C<3>} +Q6G CAM C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]H)(CN){3|C<3>} +Q6G CAP C(C[5a]C[5a,6]C[5a])(N) +Q6G NAQ N(CC[5a]) +Q6G CAJ C[5a,6](N[5a,6]N[5a]C[6])(C[6]C[6a]C[6])(C[5a]C[5a]C){3|C<3>,3|H<1>} +Q6G CAI C[6](C[5a,6]N[5a,6]C[5a])(C[6a]C[6a]2)(C[6]C[6]H){1|C<2>,1|O<2>,2|H<1>,2|N<2>,3|C<3>} +Q6G CAR C[6a](C[6]C[5a,6]C[6])(C[6a]C[6a]H)(C[6a]N[6a]H){1|N<3>,2|H<1>,3|C<3>} +Q6G CAS C[6a](C[6a]C[6a]C[6])(N[6a]C[6a])(H){1|H<1>,1|N<3>,3|C<3>} +Q6G NAT N[6a](C[6a]N[6,6]C[6a])(C[6a]C[6a]H){1|H<1>,2|C<3>,2|C<4>} +Q6G CAW C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +Q6G CAV C[6a](C[6a]N[6,6]N[6a])(C[6a]C[6a]H)(H){2|C<3>,2|C<4>} +Q6G CAU C[6a](N[6,6]C[6,6]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|C<3>,2|C<4>,6|H<1>} +Q6G NAX N[6,6](C[6,6]C[4,6,6]HH)2(C[6a]C[6a]N[6a]){1|C<4>,1|N<3>,2|C<3>,3|H<1>} +Q6G CAY C[6,6](C[4,6,6]C[4,6]N[4,6]H)(N[6,6]C[6,6]C[6a])(H)2{1|C<3>,1|N<2>,2|C<4>,4|H<1>} +Q6G CBC C[6,6](C[4,6,6]C[4,6]N[4,6]H)(N[6,6]C[6,6]C[6a])(H)2{1|C<3>,1|N<2>,2|C<4>,4|H<1>} +Q6G CBB C[4,6,6](C[4,6]C[4,6,6]HH)(N[4,6]C[4,6,6]C)(C[6,6]N[6,6]HH)(H){1|C<3>,1|C<4>,1|H<1>} +Q6G CBA C[4,6](C[4,6,6]C[6,6]N[4,6]H)2(H)2{1|C<4>,1|N<3>,4|H<1>} +Q6G CAZ C[4,6,6](C[4,6]C[4,6,6]HH)(N[4,6]C[4,6,6]C)(C[6,6]N[6,6]HH)(H){1|C<3>,1|C<4>,1|H<1>} +Q6G NBA N[4,6](C[4,6,6]C[4,6]C[6,6]H)2(CC[6a]HH){1|N<3>,6|H<1>} +Q6G CBD C(N[4,6]C[4,6,6]2)(C[6a]C[6a]2)(H)2 +Q6G CBE C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN[4,6]HH){1|C<3>,1|H<1>} +Q6G CBF C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|O<2>} +Q6G NBG N[6a](C[6a]C[6a]H)(C[6a]C[6a]O){1|C<3>,1|C<4>,1|H<1>} +Q6G CBJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|O<2>} +Q6G CBI C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>} +Q6G CBH C[6a](C[6a]C[6a]H)(N[6a]C[6a])(OC){1|C<3>,2|H<1>} +Q6G OBK O(C[6a]C[6a]N[6a])(CH3) +Q6G CBL C(OC[6a])(H)3 +Q6G H1 H(CCHH) +Q6G H2 H(CCHH) +Q6G H3 H(CCHH) +Q6G H4 H(CCHH) +Q6G H5 H(CCHH) +Q6G H6 H(CCHH) +Q6G H7 H(OC) +Q6G H8 H(CCHO) +Q6G H9 H(CCHO) +Q6G H10 H(C[6]C[6]2) +Q6G H11 H(C[6]N[5a,6]C[6]) +Q6G H12 H(C[5a]C[5a]N[5a]) +Q6G H13 H(C[6a]C[6a]N[6a]) +Q6G H14 H(C[6a]C[6a]2) +Q6G H15 H(C[6a]C[6a]2) +Q6G H16 H(C[6,6]C[4,6,6]N[6,6]H) +Q6G H17 H(C[6,6]C[4,6,6]N[6,6]H) +Q6G H18 H(C[6,6]C[4,6,6]N[6,6]H) +Q6G H19 H(C[6,6]C[4,6,6]N[6,6]H) +Q6G H20 H(C[4,6,6]C[4,6]C[6,6]N[4,6]) +Q6G H21 H(C[4,6]C[4,6,6]2H) +Q6G H22 H(C[4,6]C[4,6,6]2H) +Q6G H23 H(C[4,6,6]C[4,6]C[6,6]N[4,6]) +Q6G H25 H(CN[4,6]C[6a]H) +Q6G H26 H(CN[4,6]C[6a]H) +Q6G H27 H(C[6a]C[6a]N[6a]) +Q6G H28 H(C[6a]C[6a]2) +Q6G H29 H(C[6a]C[6a]2) +Q6G H30 H(CHHO) +Q6G H31 H(CHHO) +Q6G H32 H(CHHO) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -Q6G OBK CBL SINGLE n 1.435 0.0110 1.435 0.0110 -Q6G CBH OBK SINGLE n 1.355 0.0100 1.355 0.0100 -Q6G NBG CBH SINGLE y 1.317 0.0104 1.317 0.0104 -Q6G CBF NBG DOUBLE y 1.342 0.0104 1.342 0.0104 -Q6G CBI CBH DOUBLE y 1.390 0.0126 1.390 0.0126 -Q6G CBE CBF SINGLE y 1.383 0.0136 1.383 0.0136 -Q6G CBJ CBI SINGLE y 1.368 0.0123 1.368 0.0123 -Q6G CBE CBJ DOUBLE y 1.392 0.0100 1.392 0.0100 -Q6G CBD CBE SINGLE n 1.510 0.0100 1.510 0.0100 -Q6G NBA CBD SINGLE n 1.463 0.0100 1.463 0.0100 -Q6G CBB NBA SINGLE n 1.490 0.0100 1.490 0.0100 -Q6G CAZ NBA SINGLE n 1.490 0.0100 1.490 0.0100 -Q6G CBC CBB SINGLE n 1.523 0.0105 1.523 0.0105 -Q6G CBB CBA SINGLE n 1.544 0.0155 1.544 0.0155 +Q6G OBK CBL SINGLE n 1.436 0.0136 1.436 0.0136 +Q6G CBH OBK SINGLE n 1.356 0.0100 1.356 0.0100 +Q6G NBG CBH SINGLE y 1.319 0.0100 1.319 0.0100 +Q6G CBF NBG DOUBLE y 1.347 0.0100 1.347 0.0100 +Q6G CBI CBH DOUBLE y 1.386 0.0100 1.386 0.0100 +Q6G CBE CBF SINGLE y 1.386 0.0114 1.386 0.0114 +Q6G CBJ CBI SINGLE y 1.362 0.0119 1.362 0.0119 +Q6G CBE CBJ DOUBLE y 1.393 0.0100 1.393 0.0100 +Q6G CBD CBE SINGLE n 1.507 0.0127 1.507 0.0127 +Q6G NBA CBD SINGLE n 1.465 0.0100 1.465 0.0100 +Q6G CBB NBA SINGLE n 1.493 0.0100 1.493 0.0100 +Q6G CAZ NBA SINGLE n 1.493 0.0100 1.493 0.0100 +Q6G CBC CBB SINGLE n 1.518 0.0100 1.518 0.0100 +Q6G CBB CBA SINGLE n 1.549 0.0145 1.549 0.0145 Q6G NAX CBC SINGLE n 1.466 0.0100 1.466 0.0100 -Q6G CBA CAZ SINGLE n 1.544 0.0155 1.544 0.0155 -Q6G CAY CAZ SINGLE n 1.523 0.0105 1.523 0.0105 +Q6G CBA CAZ SINGLE n 1.549 0.0145 1.549 0.0145 +Q6G CAY CAZ SINGLE n 1.518 0.0100 1.518 0.0100 Q6G NAX CAY SINGLE n 1.466 0.0100 1.466 0.0100 -Q6G CAU NAX SINGLE n 1.409 0.0200 1.409 0.0200 -Q6G CAV CAU DOUBLE y 1.388 0.0123 1.388 0.0123 -Q6G CAW CAV SINGLE y 1.384 0.0100 1.384 0.0100 -Q6G NAT CAU SINGLE y 1.333 0.0110 1.333 0.0110 -Q6G CAR CAW DOUBLE y 1.391 0.0100 1.391 0.0100 -Q6G CAS NAT DOUBLE y 1.337 0.0100 1.337 0.0100 -Q6G CAR CAS SINGLE y 1.389 0.0103 1.389 0.0103 -Q6G CAI CAR SINGLE n 1.486 0.0100 1.486 0.0100 -Q6G CAP NAQ TRIPLE n 1.149 0.0200 1.149 0.0200 -Q6G CAB OAC SINGLE n 1.437 0.0141 1.437 0.0141 -Q6G CAH CAI DOUBLE y 1.388 0.0146 1.388 0.0146 -Q6G CAJ CAI SINGLE y 1.406 0.0172 1.406 0.0172 -Q6G CAG CAH SINGLE y 1.418 0.0200 1.418 0.0200 -Q6G CAM CAP SINGLE n 1.420 0.0100 1.420 0.0100 -Q6G CAM CAJ DOUBLE y 1.403 0.0200 1.403 0.0200 -Q6G NAK CAJ SINGLE y 1.396 0.0200 1.396 0.0200 -Q6G CAN CAM SINGLE y 1.371 0.0200 1.371 0.0200 -Q6G OAF CAG SINGLE n 1.366 0.0112 1.366 0.0112 -Q6G CAG CAL DOUBLE y 1.429 0.0200 1.429 0.0200 -Q6G CAD OAF SINGLE n 1.440 0.0200 1.440 0.0200 -Q6G CAB CAD SINGLE n 1.510 0.0164 1.510 0.0164 -Q6G CAB CAE SINGLE n 1.520 0.0101 1.520 0.0101 -Q6G CAA CAB SINGLE n 1.520 0.0101 1.520 0.0101 -Q6G CAL NAK SINGLE y 1.379 0.0122 1.379 0.0122 -Q6G NAK NAO SINGLE y 1.366 0.0181 1.366 0.0181 -Q6G NAO CAN DOUBLE y 1.315 0.0104 1.315 0.0104 -Q6G CAA H1 SINGLE n 1.089 0.0100 0.972 0.0148 -Q6G CAA H2 SINGLE n 1.089 0.0100 0.972 0.0148 -Q6G CAA H3 SINGLE n 1.089 0.0100 0.972 0.0148 -Q6G CAE H4 SINGLE n 1.089 0.0100 0.972 0.0148 -Q6G CAE H5 SINGLE n 1.089 0.0100 0.972 0.0148 -Q6G CAE H6 SINGLE n 1.089 0.0100 0.972 0.0148 -Q6G OAC H7 SINGLE n 0.970 0.0120 0.848 0.0200 -Q6G CAD H8 SINGLE n 1.089 0.0100 0.979 0.0131 -Q6G CAD H9 SINGLE n 1.089 0.0100 0.979 0.0131 -Q6G CAH H10 SINGLE n 1.082 0.0130 0.942 0.0200 -Q6G CAL H11 SINGLE n 1.082 0.0130 0.934 0.0100 -Q6G CAN H12 SINGLE n 1.082 0.0130 0.943 0.0179 -Q6G CAS H13 SINGLE n 1.082 0.0130 0.948 0.0100 -Q6G CAW H14 SINGLE n 1.082 0.0130 0.943 0.0195 -Q6G CAV H15 SINGLE n 1.082 0.0130 0.950 0.0100 -Q6G CAY H16 SINGLE n 1.089 0.0100 0.982 0.0140 -Q6G CAY H17 SINGLE n 1.089 0.0100 0.982 0.0140 -Q6G CBC H18 SINGLE n 1.089 0.0100 0.982 0.0140 -Q6G CBC H19 SINGLE n 1.089 0.0100 0.982 0.0140 -Q6G CBB H20 SINGLE n 1.089 0.0100 0.985 0.0200 -Q6G CBA H21 SINGLE n 1.089 0.0100 0.982 0.0136 -Q6G CBA H22 SINGLE n 1.089 0.0100 0.982 0.0136 -Q6G CAZ H23 SINGLE n 1.089 0.0100 0.985 0.0200 -Q6G CBD H25 SINGLE n 1.089 0.0100 0.979 0.0148 -Q6G CBD H26 SINGLE n 1.089 0.0100 0.979 0.0148 -Q6G CBF H27 SINGLE n 1.082 0.0130 0.940 0.0200 -Q6G CBJ H28 SINGLE n 1.082 0.0130 0.943 0.0173 -Q6G CBI H29 SINGLE n 1.082 0.0130 0.950 0.0100 -Q6G CBL H30 SINGLE n 1.089 0.0100 0.971 0.0157 -Q6G CBL H31 SINGLE n 1.089 0.0100 0.971 0.0157 -Q6G CBL H32 SINGLE n 1.089 0.0100 0.971 0.0157 +Q6G CAU NAX SINGLE n 1.413 0.0200 1.413 0.0200 +Q6G CAV CAU DOUBLE y 1.390 0.0141 1.390 0.0141 +Q6G CAW CAV SINGLE y 1.384 0.0123 1.384 0.0123 +Q6G NAT CAU SINGLE y 1.344 0.0137 1.344 0.0137 +Q6G CAR CAW DOUBLE y 1.390 0.0100 1.390 0.0100 +Q6G CAS NAT DOUBLE y 1.335 0.0125 1.335 0.0125 +Q6G CAR CAS SINGLE y 1.388 0.0100 1.388 0.0100 +Q6G CAI CAR SINGLE n 1.481 0.0143 1.481 0.0143 +Q6G CAP NAQ TRIPLE n 1.143 0.0100 1.143 0.0100 +Q6G CAB OAC SINGLE n 1.429 0.0196 1.429 0.0196 +Q6G CAH CAI DOUBLE n 1.378 0.0162 1.378 0.0162 +Q6G CAJ CAI SINGLE n 1.428 0.0100 1.428 0.0100 +Q6G CAG CAH SINGLE n 1.394 0.0138 1.394 0.0138 +Q6G CAM CAP SINGLE n 1.421 0.0100 1.421 0.0100 +Q6G CAM CAJ DOUBLE y 1.413 0.0200 1.413 0.0200 +Q6G NAK CAJ SINGLE y 1.377 0.0138 1.377 0.0138 +Q6G CAN CAM SINGLE y 1.361 0.0187 1.361 0.0187 +Q6G OAF CAG SINGLE n 1.346 0.0108 1.346 0.0108 +Q6G CAG CAL DOUBLE n 1.392 0.0178 1.392 0.0178 +Q6G CAD OAF SINGLE n 1.440 0.0198 1.440 0.0198 +Q6G CAB CAD SINGLE n 1.510 0.0195 1.510 0.0195 +Q6G CAB CAE SINGLE n 1.520 0.0136 1.520 0.0136 +Q6G CAA CAB SINGLE n 1.520 0.0136 1.520 0.0136 +Q6G CAL NAK SINGLE n 1.361 0.0200 1.361 0.0200 +Q6G NAK NAO SINGLE y 1.371 0.0169 1.371 0.0169 +Q6G NAO CAN DOUBLE y 1.336 0.0200 1.336 0.0200 +Q6G CAA H1 SINGLE n 1.092 0.0100 0.975 0.0146 +Q6G CAA H2 SINGLE n 1.092 0.0100 0.975 0.0146 +Q6G CAA H3 SINGLE n 1.092 0.0100 0.975 0.0146 +Q6G CAE H4 SINGLE n 1.092 0.0100 0.975 0.0146 +Q6G CAE H5 SINGLE n 1.092 0.0100 0.975 0.0146 +Q6G CAE H6 SINGLE n 1.092 0.0100 0.975 0.0146 +Q6G OAC H7 SINGLE n 0.972 0.0180 0.838 0.0200 +Q6G CAD H8 SINGLE n 1.092 0.0100 0.980 0.0161 +Q6G CAD H9 SINGLE n 1.092 0.0100 0.980 0.0161 +Q6G CAH H10 SINGLE n 1.085 0.0150 0.942 0.0196 +Q6G CAL H11 SINGLE n 1.085 0.0150 0.942 0.0180 +Q6G CAN H12 SINGLE n 1.085 0.0150 0.946 0.0200 +Q6G CAS H13 SINGLE n 1.085 0.0150 0.941 0.0105 +Q6G CAW H14 SINGLE n 1.085 0.0150 0.930 0.0100 +Q6G CAV H15 SINGLE n 1.085 0.0150 0.950 0.0100 +Q6G CAY H16 SINGLE n 1.092 0.0100 0.981 0.0194 +Q6G CAY H17 SINGLE n 1.092 0.0100 0.981 0.0194 +Q6G CBC H18 SINGLE n 1.092 0.0100 0.981 0.0194 +Q6G CBC H19 SINGLE n 1.092 0.0100 0.981 0.0194 +Q6G CBB H20 SINGLE n 1.092 0.0100 0.990 0.0200 +Q6G CBA H21 SINGLE n 1.092 0.0100 0.980 0.0139 +Q6G CBA H22 SINGLE n 1.092 0.0100 0.980 0.0139 +Q6G CAZ H23 SINGLE n 1.092 0.0100 0.990 0.0200 +Q6G CBD H25 SINGLE n 1.092 0.0100 0.979 0.0184 +Q6G CBD H26 SINGLE n 1.092 0.0100 0.979 0.0184 +Q6G CBF H27 SINGLE n 1.085 0.0150 0.947 0.0200 +Q6G CBJ H28 SINGLE n 1.085 0.0150 0.944 0.0143 +Q6G CBI H29 SINGLE n 1.085 0.0150 0.944 0.0100 +Q6G CBL H30 SINGLE n 1.092 0.0100 0.971 0.0159 +Q6G CBL H31 SINGLE n 1.092 0.0100 0.971 0.0159 +Q6G CBL H32 SINGLE n 1.092 0.0100 0.971 0.0159 loop_ _chem_comp_angle.comp_id @@ -183,139 +259,139 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -Q6G CAB CAA H1 109.483 1.50 -Q6G CAB CAA H2 109.483 1.50 -Q6G CAB CAA H3 109.483 1.50 -Q6G H1 CAA H2 109.441 1.50 -Q6G H1 CAA H3 109.441 1.50 -Q6G H2 CAA H3 109.441 1.50 -Q6G OAC CAB CAD 109.482 3.00 -Q6G OAC CAB CAE 107.769 1.96 -Q6G OAC CAB CAA 107.769 1.96 -Q6G CAD CAB CAE 111.094 2.85 -Q6G CAD CAB CAA 111.094 2.85 -Q6G CAE CAB CAA 111.521 1.50 -Q6G CAB CAE H4 109.483 1.50 -Q6G CAB CAE H5 109.483 1.50 -Q6G CAB CAE H6 109.483 1.50 -Q6G H4 CAE H5 109.441 1.50 -Q6G H4 CAE H6 109.441 1.50 -Q6G H5 CAE H6 109.441 1.50 -Q6G CAB OAC H7 108.877 3.00 -Q6G OAF CAD CAB 107.754 2.90 -Q6G OAF CAD H8 110.083 1.50 -Q6G OAF CAD H9 110.083 1.50 -Q6G CAB CAD H8 109.155 1.50 -Q6G CAB CAD H9 109.155 1.50 -Q6G H8 CAD H9 108.500 1.50 -Q6G CAG OAF CAD 118.222 2.55 -Q6G CAH CAG OAF 120.515 3.00 -Q6G CAH CAG CAL 119.114 1.56 -Q6G OAF CAG CAL 120.372 3.00 -Q6G CAI CAH CAG 118.999 1.50 -Q6G CAI CAH H10 120.506 1.50 -Q6G CAG CAH H10 120.495 1.50 -Q6G CAG CAL NAK 119.930 3.00 -Q6G CAG CAL H11 120.140 1.50 -Q6G NAK CAL H11 119.930 3.00 -Q6G CAJ NAK CAL 109.471 3.00 -Q6G CAJ NAK NAO 111.210 1.50 -Q6G CAL NAK NAO 109.471 3.00 -Q6G NAK NAO CAN 104.585 1.50 -Q6G CAM CAN NAO 110.501 1.50 -Q6G CAM CAN H12 125.756 2.15 -Q6G NAO CAN H12 123.743 1.55 -Q6G CAP CAM CAJ 126.382 2.25 -Q6G CAP CAM CAN 127.628 1.90 -Q6G CAJ CAM CAN 105.990 1.50 -Q6G NAQ CAP CAM 178.257 1.50 -Q6G CAI CAJ CAM 132.106 2.44 -Q6G CAI CAJ NAK 120.241 1.50 -Q6G CAM CAJ NAK 107.653 1.50 -Q6G CAR CAI CAH 121.800 1.51 -Q6G CAR CAI CAJ 120.229 1.50 -Q6G CAH CAI CAJ 117.972 1.50 -Q6G CAW CAR CAS 118.681 1.50 -Q6G CAW CAR CAI 120.752 1.61 -Q6G CAS CAR CAI 120.567 2.18 -Q6G NAT CAS CAR 121.856 1.50 -Q6G NAT CAS H13 118.953 1.50 -Q6G CAR CAS H13 119.191 1.50 -Q6G CAU NAT CAS 118.565 1.50 -Q6G CAV CAW CAR 120.266 1.50 -Q6G CAV CAW H14 119.950 1.50 -Q6G CAR CAW H14 119.784 1.50 -Q6G CAU CAV CAW 117.933 1.50 -Q6G CAU CAV H15 121.756 1.50 -Q6G CAW CAV H15 120.311 1.50 -Q6G NAX CAU CAV 120.406 1.74 -Q6G NAX CAU NAT 116.895 1.50 -Q6G CAV CAU NAT 122.699 1.50 -Q6G CBC NAX CAY 117.908 2.98 -Q6G CBC NAX CAU 121.046 1.50 -Q6G CAY NAX CAU 121.046 1.50 -Q6G CAZ CAY NAX 109.471 3.00 -Q6G CAZ CAY H16 109.229 1.50 -Q6G CAZ CAY H17 109.229 1.50 -Q6G NAX CAY H16 108.109 1.50 -Q6G NAX CAY H17 108.109 1.50 -Q6G H16 CAY H17 108.248 1.50 -Q6G CBB CBC NAX 109.471 3.00 -Q6G CBB CBC H18 109.229 1.50 -Q6G CBB CBC H19 109.229 1.50 -Q6G NAX CBC H18 108.109 1.50 -Q6G NAX CBC H19 108.109 1.50 -Q6G H18 CBC H19 108.248 1.50 -Q6G NBA CBB CBC 110.670 1.50 -Q6G NBA CBB CBA 88.014 1.77 -Q6G NBA CBB H20 112.821 1.91 -Q6G CBC CBB CBA 110.259 1.96 -Q6G CBC CBB H20 114.915 1.50 -Q6G CBA CBB H20 115.663 1.50 -Q6G CBB CBA CAZ 85.532 1.50 -Q6G CBB CBA H21 114.192 1.50 -Q6G CBB CBA H22 114.192 1.50 -Q6G CAZ CBA H21 114.192 1.50 -Q6G CAZ CBA H22 114.192 1.50 -Q6G H21 CBA H22 111.355 1.50 -Q6G NBA CAZ CBA 88.014 1.77 -Q6G NBA CAZ CAY 110.670 1.50 -Q6G NBA CAZ H23 112.821 1.91 -Q6G CBA CAZ CAY 110.259 1.96 -Q6G CBA CAZ H23 115.663 1.50 -Q6G CAY CAZ H23 114.915 1.50 -Q6G CBD NBA CBB 122.406 3.00 -Q6G CBD NBA CAZ 122.406 3.00 +Q6G CAB CAA H1 109.495 1.50 +Q6G CAB CAA H2 109.495 1.50 +Q6G CAB CAA H3 109.495 1.50 +Q6G H1 CAA H2 109.423 1.92 +Q6G H1 CAA H3 109.423 1.92 +Q6G H2 CAA H3 109.423 1.92 +Q6G OAC CAB CAD 109.581 3.00 +Q6G OAC CAB CAE 107.946 3.00 +Q6G OAC CAB CAA 107.946 3.00 +Q6G CAD CAB CAE 109.892 3.00 +Q6G CAD CAB CAA 109.892 3.00 +Q6G CAE CAB CAA 111.422 1.94 +Q6G CAB CAE H4 109.495 1.50 +Q6G CAB CAE H5 109.495 1.50 +Q6G CAB CAE H6 109.495 1.50 +Q6G H4 CAE H5 109.423 1.92 +Q6G H4 CAE H6 109.423 1.92 +Q6G H5 CAE H6 109.423 1.92 +Q6G CAB OAC H7 109.275 3.00 +Q6G OAF CAD CAB 107.825 3.00 +Q6G OAF CAD H8 109.906 1.76 +Q6G OAF CAD H9 109.906 1.76 +Q6G CAB CAD H8 108.591 1.50 +Q6G CAB CAD H9 108.591 1.50 +Q6G H8 CAD H9 108.451 2.30 +Q6G CAG OAF CAD 118.396 3.00 +Q6G CAH CAG OAF 120.133 3.00 +Q6G CAH CAG CAL 119.966 3.00 +Q6G OAF CAG CAL 119.901 3.00 +Q6G CAI CAH CAG 119.543 2.51 +Q6G CAI CAH H10 120.180 1.50 +Q6G CAG CAH H10 120.277 1.85 +Q6G CAG CAL NAK 120.104 3.00 +Q6G CAG CAL H11 120.184 2.02 +Q6G NAK CAL H11 119.712 2.49 +Q6G CAJ NAK CAL 121.013 3.00 +Q6G CAJ NAK NAO 109.871 2.47 +Q6G CAL NAK NAO 129.116 3.00 +Q6G NAK NAO CAN 106.121 3.00 +Q6G CAM CAN NAO 109.356 3.00 +Q6G CAM CAN H12 125.644 3.00 +Q6G NAO CAN H12 125.000 1.50 +Q6G CAP CAM CAJ 125.612 3.00 +Q6G CAP CAM CAN 127.132 3.00 +Q6G CAJ CAM CAN 107.256 3.00 +Q6G NAQ CAP CAM 180.000 3.00 +Q6G CAI CAJ CAM 132.212 1.50 +Q6G CAI CAJ NAK 120.392 1.50 +Q6G CAM CAJ NAK 107.396 1.50 +Q6G CAR CAI CAH 122.441 3.00 +Q6G CAR CAI CAJ 118.577 2.31 +Q6G CAH CAI CAJ 118.982 1.50 +Q6G CAW CAR CAS 118.349 1.50 +Q6G CAW CAR CAI 119.284 1.50 +Q6G CAS CAR CAI 122.367 3.00 +Q6G NAT CAS CAR 122.573 1.50 +Q6G NAT CAS H13 118.657 1.50 +Q6G CAR CAS H13 118.770 1.50 +Q6G CAU NAT CAS 118.503 1.50 +Q6G CAV CAW CAR 120.132 1.50 +Q6G CAV CAW H14 119.994 1.50 +Q6G CAR CAW H14 119.874 1.50 +Q6G CAU CAV CAW 117.839 1.50 +Q6G CAU CAV H15 121.806 1.50 +Q6G CAW CAV H15 120.355 1.50 +Q6G NAX CAU CAV 120.660 3.00 +Q6G NAX CAU NAT 116.735 1.50 +Q6G CAV CAU NAT 122.605 1.50 +Q6G CBC NAX CAY 114.815 3.00 +Q6G CBC NAX CAU 122.593 2.43 +Q6G CAY NAX CAU 122.593 2.43 +Q6G CAZ CAY NAX 110.672 2.09 +Q6G CAZ CAY H16 109.105 1.50 +Q6G CAZ CAY H17 109.105 1.50 +Q6G NAX CAY H16 110.367 1.50 +Q6G NAX CAY H17 110.367 1.50 +Q6G H16 CAY H17 108.194 1.97 +Q6G CBB CBC NAX 110.672 2.09 +Q6G CBB CBC H18 109.105 1.50 +Q6G CBB CBC H19 109.105 1.50 +Q6G NAX CBC H18 110.367 1.50 +Q6G NAX CBC H19 110.367 1.50 +Q6G H18 CBC H19 108.194 1.97 +Q6G NBA CBB CBC 109.641 3.00 +Q6G NBA CBB CBA 86.536 1.50 +Q6G NBA CBB H20 115.104 1.50 +Q6G CBC CBB CBA 110.320 3.00 +Q6G CBC CBB H20 114.864 1.83 +Q6G CBA CBB H20 115.594 1.98 +Q6G CBB CBA CAZ 85.585 1.50 +Q6G CBB CBA H21 114.192 1.90 +Q6G CBB CBA H22 114.192 1.90 +Q6G CAZ CBA H21 114.192 1.90 +Q6G CAZ CBA H22 114.192 1.90 +Q6G H21 CBA H22 111.374 1.50 +Q6G NBA CAZ CBA 86.536 1.50 +Q6G NBA CAZ CAY 109.641 3.00 +Q6G NBA CAZ H23 115.104 1.50 +Q6G CBA CAZ CAY 110.320 3.00 +Q6G CBA CAZ H23 115.594 1.98 +Q6G CAY CAZ H23 114.864 1.83 +Q6G CBD NBA CBB 118.415 3.00 +Q6G CBD NBA CAZ 118.415 3.00 Q6G CBB NBA CAZ 109.471 3.00 -Q6G CBE CBD NBA 110.726 2.11 -Q6G CBE CBD H25 108.989 1.50 -Q6G CBE CBD H26 108.989 1.50 -Q6G NBA CBD H25 108.658 1.50 -Q6G NBA CBD H26 108.658 1.50 -Q6G H25 CBD H26 107.863 1.50 -Q6G CBF CBE CBJ 117.460 1.50 -Q6G CBF CBE CBD 121.480 1.50 -Q6G CBJ CBE CBD 121.060 1.50 -Q6G NBG CBF CBE 122.895 1.50 -Q6G NBG CBF H27 118.575 1.50 -Q6G CBE CBF H27 118.530 1.50 -Q6G CBH NBG CBF 116.644 1.50 -Q6G CBI CBJ CBE 120.623 1.50 -Q6G CBI CBJ H28 119.574 1.50 -Q6G CBE CBJ H28 119.803 1.50 -Q6G CBH CBI CBJ 118.212 1.50 -Q6G CBH CBI H29 121.696 1.50 -Q6G CBJ CBI H29 120.091 1.88 -Q6G OBK CBH NBG 118.506 2.67 -Q6G OBK CBH CBI 117.329 2.52 -Q6G NBG CBH CBI 124.165 1.50 -Q6G CBL OBK CBH 117.596 1.50 -Q6G OBK CBL H30 109.390 1.50 -Q6G OBK CBL H31 109.390 1.50 -Q6G OBK CBL H32 109.390 1.50 -Q6G H30 CBL H31 109.509 1.50 -Q6G H30 CBL H32 109.509 1.50 -Q6G H31 CBL H32 109.509 1.50 +Q6G CBE CBD NBA 110.903 2.62 +Q6G CBE CBD H25 109.009 1.50 +Q6G CBE CBD H26 109.009 1.50 +Q6G NBA CBD H25 108.504 1.50 +Q6G NBA CBD H26 108.504 1.50 +Q6G H25 CBD H26 107.876 1.50 +Q6G CBF CBE CBJ 117.639 1.50 +Q6G CBF CBE CBD 121.308 2.19 +Q6G CBJ CBE CBD 121.052 2.17 +Q6G NBG CBF CBE 122.979 1.50 +Q6G NBG CBF H27 118.455 1.50 +Q6G CBE CBF H27 118.566 1.50 +Q6G CBH NBG CBF 116.848 1.50 +Q6G CBI CBJ CBE 120.699 1.50 +Q6G CBI CBJ H28 119.519 2.55 +Q6G CBE CBJ H28 119.782 1.50 +Q6G CBH CBI CBJ 117.617 1.50 +Q6G CBH CBI H29 121.824 1.50 +Q6G CBJ CBI H29 120.559 3.00 +Q6G OBK CBH NBG 118.818 3.00 +Q6G OBK CBH CBI 116.964 2.87 +Q6G NBG CBH CBI 124.217 1.50 +Q6G CBL OBK CBH 117.579 1.50 +Q6G OBK CBL H30 109.416 1.50 +Q6G OBK CBL H31 109.416 1.50 +Q6G OBK CBL H32 109.416 1.50 +Q6G H30 CBL H31 109.501 1.55 +Q6G H30 CBL H32 109.501 1.55 +Q6G H31 CBL H32 109.501 1.55 loop_ _chem_comp_tor.comp_id @@ -327,49 +403,48 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -Q6G sp3_sp3_83 H1 CAA CAB OAC 180.000 10.0 3 -Q6G const_13 CAM CAN NAO NAK 0.000 10.0 2 -Q6G const_11 CAP CAM CAN NAO 180.000 10.0 2 -Q6G other_tor_1 NAQ CAP CAM CAJ 90.000 10.0 1 -Q6G const_sp2_sp2_8 CAI CAJ CAM CAP 0.000 5.0 2 -Q6G sp2_sp2_12 CAR CAI CAJ CAM 0.000 5.0 2 -Q6G sp2_sp2_23 CAH CAI CAR CAW 180.000 5.0 2 -Q6G const_51 CAW CAR CAS NAT 0.000 10.0 2 -Q6G const_15 CAS CAR CAW CAV 0.000 10.0 2 -Q6G const_29 CAR CAS NAT CAU 0.000 10.0 2 -Q6G const_28 NAX CAU NAT CAS 180.000 10.0 2 -Q6G sp3_sp3_77 OAC CAB CAE H4 60.000 10.0 3 -Q6G sp3_sp3_60 CAD CAB OAC H7 60.000 10.0 3 -Q6G sp3_sp3_65 OAC CAB CAD OAF 180.000 10.0 3 -Q6G const_19 CAU CAV CAW CAR 0.000 10.0 2 -Q6G const_25 NAX CAU CAV CAW 180.000 10.0 2 -Q6G sp2_sp2_19 CAV CAU NAX CBC 180.000 5.0 2 -Q6G sp2_sp3_13 CBC NAX CAY CAZ 0.000 10.0 6 -Q6G sp2_sp3_1 CAY NAX CBC CBB 0.000 10.0 6 -Q6G sp3_sp3_28 NAX CAY CAZ NBA 60.000 10.0 3 -Q6G sp3_sp3_1 NBA CBB CBC NAX -60.000 10.0 3 -Q6G sp3_sp3_10 CAZ CBA CBB NBA 60.000 10.0 3 -Q6G sp3_sp3_38 CBC CBB NBA CBD 180.000 10.0 3 -Q6G sp3_sp3_19 NBA CAZ CBA CBB -60.000 10.0 3 -Q6G sp3_sp3_44 CBA CAZ NBA CBD 60.000 10.0 3 -Q6G sp3_sp3_53 CBE CBD NBA CBB 180.000 10.0 3 -Q6G sp2_sp3_8 CBF CBE CBD NBA -90.000 10.0 6 -Q6G const_33 CBD CBE CBF NBG 180.000 10.0 2 -Q6G const_49 CBD CBE CBJ CBI 180.000 10.0 2 -Q6G const_35 CBE CBF NBG CBH 0.000 10.0 2 -Q6G const_38 OBK CBH NBG CBF 180.000 10.0 2 -Q6G const_43 CBH CBI CBJ CBE 0.000 10.0 2 -Q6G const_41 OBK CBH CBI CBJ 180.000 10.0 2 -Q6G sp2_sp2_17 NBG CBH OBK CBL 180.000 5.0 2 -Q6G sp3_sp3_50 H30 CBL OBK CBH -60.000 10.0 3 -Q6G sp3_sp3_62 CAB CAD OAF CAG 180.000 10.0 3 -Q6G sp2_sp2_27 CAH CAG OAF CAD 180.000 5.0 2 -Q6G sp2_sp2_3 OAF CAG CAH CAI 180.000 5.0 2 -Q6G sp2_sp2_31 OAF CAG CAL NAK 180.000 5.0 2 -Q6G sp2_sp2_6 CAG CAH CAI CAR 180.000 5.0 2 -Q6G sp2_sp2_13 CAG CAL NAK CAJ 0.000 5.0 2 -Q6G const_55 CAJ NAK NAO CAN 0.000 10.0 2 -Q6G const_sp2_sp2_1 CAI CAJ NAK CAL 0.000 5.0 2 +Q6G sp3_sp3_1 H1 CAA CAB OAC 180.000 10.0 3 +Q6G const_0 CAM CAN NAO NAK 0.000 0.0 1 +Q6G const_1 CAP CAM CAN NAO 180.000 0.0 1 +Q6G const_2 CAI CAJ CAM CAP 0.000 0.0 1 +Q6G sp2_sp2_1 CAR CAI CAJ CAM 0.000 5.0 1 +Q6G sp2_sp2_2 CAH CAI CAR CAW 180.000 5.0 2 +Q6G const_3 CAW CAR CAS NAT 0.000 0.0 1 +Q6G const_4 CAS CAR CAW CAV 0.000 0.0 1 +Q6G const_5 CAR CAS NAT CAU 0.000 0.0 1 +Q6G const_6 NAX CAU NAT CAS 180.000 0.0 1 +Q6G sp3_sp3_2 OAC CAB CAE H4 60.000 10.0 3 +Q6G sp3_sp3_3 CAD CAB OAC H7 60.000 10.0 3 +Q6G sp3_sp3_4 OAC CAB CAD OAF 180.000 10.0 3 +Q6G const_7 CAU CAV CAW CAR 0.000 0.0 1 +Q6G const_8 NAX CAU CAV CAW 180.000 0.0 1 +Q6G sp2_sp2_3 CAV CAU NAX CBC 180.000 5.0 2 +Q6G sp2_sp3_1 CBC NAX CAY CAZ 0.000 20.0 6 +Q6G sp2_sp3_2 CAY NAX CBC CBB 0.000 20.0 6 +Q6G sp3_sp3_5 NAX CAY CAZ NBA 60.000 10.0 3 +Q6G sp3_sp3_6 NBA CBB CBC NAX -60.000 10.0 3 +Q6G sp3_sp3_7 CAZ CBA CBB NBA 60.000 10.0 3 +Q6G sp3_sp3_8 CBC CBB NBA CBD 180.000 10.0 3 +Q6G sp3_sp3_9 NBA CAZ CBA CBB -60.000 10.0 3 +Q6G sp3_sp3_10 CBA CAZ NBA CBD 60.000 10.0 3 +Q6G sp3_sp3_11 CBE CBD NBA CBB -60.000 10.0 3 +Q6G sp2_sp3_3 CBF CBE CBD NBA -90.000 20.0 6 +Q6G const_9 CBD CBE CBF NBG 180.000 0.0 1 +Q6G const_10 CBD CBE CBJ CBI 180.000 0.0 1 +Q6G const_11 CBE CBF NBG CBH 0.000 0.0 1 +Q6G const_12 OBK CBH NBG CBF 180.000 0.0 1 +Q6G const_13 CBH CBI CBJ CBE 0.000 0.0 1 +Q6G const_14 OBK CBH CBI CBJ 180.000 0.0 1 +Q6G sp2_sp2_4 NBG CBH OBK CBL 180.000 5.0 2 +Q6G sp2_sp3_4 H30 CBL OBK CBH -60.000 20.0 3 +Q6G sp2_sp3_5 CAB CAD OAF CAG 180.000 20.0 3 +Q6G sp2_sp2_5 CAH CAG OAF CAD 180.000 5.0 2 +Q6G sp2_sp2_6 OAF CAG CAH CAI 180.000 5.0 1 +Q6G sp2_sp2_7 OAF CAG CAL NAK 180.000 5.0 1 +Q6G sp2_sp2_8 CAG CAH CAI CAR 180.000 5.0 1 +Q6G sp2_sp2_9 CAG CAL NAK CAJ 0.000 5.0 1 +Q6G const_15 CAJ NAK NAO CAN 0.000 0.0 1 +Q6G const_16 CAI CAJ NAK CAL 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -379,31 +454,25 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -Q6G chir_1 CAB OAC CAD CAE both -Q6G chir_2 CBB NBA CBC CBA negative -Q6G chir_3 CAZ NBA CAY CBA positive -Q6G chir_4 NBA CBB CAZ CBD negative +Q6G chir_1 CBB NBA CBC CBA negative +Q6G chir_2 CAZ NBA CAY CBA positive +Q6G chir_3 CAB OAC CAD CAE both +Q6G chir_4 NBA CBB CAZ CBD both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -Q6G plan-1 CAG 0.020 -Q6G plan-1 CAH 0.020 Q6G plan-1 CAI 0.020 Q6G plan-1 CAJ 0.020 Q6G plan-1 CAL 0.020 Q6G plan-1 CAM 0.020 Q6G plan-1 CAN 0.020 Q6G plan-1 CAP 0.020 -Q6G plan-1 CAR 0.020 -Q6G plan-1 H10 0.020 -Q6G plan-1 H11 0.020 Q6G plan-1 H12 0.020 Q6G plan-1 NAK 0.020 Q6G plan-1 NAO 0.020 -Q6G plan-1 OAF 0.020 Q6G plan-2 CAI 0.020 Q6G plan-2 CAR 0.020 Q6G plan-2 CAS 0.020 @@ -426,10 +495,71 @@ Q6G plan-3 H28 0.020 Q6G plan-3 H29 0.020 Q6G plan-3 NBG 0.020 Q6G plan-3 OBK 0.020 -Q6G plan-4 CAU 0.020 -Q6G plan-4 CAY 0.020 -Q6G plan-4 CBC 0.020 -Q6G plan-4 NAX 0.020 +Q6G plan-4 CAG 0.020 +Q6G plan-4 CAH 0.020 +Q6G plan-4 CAL 0.020 +Q6G plan-4 OAF 0.020 +Q6G plan-5 CAG 0.020 +Q6G plan-5 CAH 0.020 +Q6G plan-5 CAI 0.020 +Q6G plan-5 H10 0.020 +Q6G plan-6 CAG 0.020 +Q6G plan-6 CAL 0.020 +Q6G plan-6 H11 0.020 +Q6G plan-6 NAK 0.020 +Q6G plan-7 CAH 0.020 +Q6G plan-7 CAI 0.020 +Q6G plan-7 CAJ 0.020 +Q6G plan-7 CAR 0.020 +Q6G plan-8 CAU 0.020 +Q6G plan-8 CAY 0.020 +Q6G plan-8 CBC 0.020 +Q6G plan-8 NAX 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +Q6G ring-1 NAK YES +Q6G ring-1 NAO YES +Q6G ring-1 CAN YES +Q6G ring-1 CAM YES +Q6G ring-1 CAJ YES +Q6G ring-2 CAG NO +Q6G ring-2 CAH NO +Q6G ring-2 CAL NO +Q6G ring-2 NAK NO +Q6G ring-2 CAJ NO +Q6G ring-2 CAI NO +Q6G ring-3 CAR YES +Q6G ring-3 CAS YES +Q6G ring-3 NAT YES +Q6G ring-3 CAW YES +Q6G ring-3 CAV YES +Q6G ring-3 CAU YES +Q6G ring-4 NAX NO +Q6G ring-4 CAY NO +Q6G ring-4 CBC NO +Q6G ring-4 CBB NO +Q6G ring-4 CBA NO +Q6G ring-4 CAZ NO +Q6G ring-5 NAX NO +Q6G ring-5 CAY NO +Q6G ring-5 CBC NO +Q6G ring-5 CBB NO +Q6G ring-5 CAZ NO +Q6G ring-5 NBA NO +Q6G ring-6 CBB NO +Q6G ring-6 CBA NO +Q6G ring-6 CAZ NO +Q6G ring-6 NBA NO +Q6G ring-7 CBE YES +Q6G ring-7 CBF YES +Q6G ring-7 NBG YES +Q6G ring-7 CBJ YES +Q6G ring-7 CBI YES +Q6G ring-7 CBH YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -437,20 +567,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -Q6G SMILES ACDLabs 12.01 CC(COc2cn1ncc(C#N)c1c(c2)c3cnc(cc3)N4CC5CC(C4)N5Cc6ccc(nc6)OC)(C)O -Q6G InChI InChI 1.03 InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3/t22-,23+ -Q6G InChIKey InChI 1.03 XIIOFHFUYBLOLW-ZRZAMGCNSA-N -Q6G SMILES_CANONICAL CACTVS 3.385 COc1ccc(CN2[C@H]3C[C@@H]2CN(C3)c4ccc(cn4)c5cc(OCC(C)(C)O)cn6ncc(C#N)c56)cn1 -Q6G SMILES CACTVS 3.385 COc1ccc(CN2[CH]3C[CH]2CN(C3)c4ccc(cn4)c5cc(OCC(C)(C)O)cn6ncc(C#N)c56)cn1 -Q6G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC(C)(COc1cc(c2c(cnn2c1)C#N)c3ccc(nc3)N4C[C@H]5C[C@@H](C4)N5Cc6ccc(nc6)OC)O -Q6G SMILES "OpenEye OEToolkits" 2.0.7 CC(C)(COc1cc(c2c(cnn2c1)C#N)c3ccc(nc3)N4CC5CC(C4)N5Cc6ccc(nc6)OC)O +Q6G SMILES ACDLabs 12.01 "CC(COc2cn1ncc(C#N)c1c(c2)c3cnc(cc3)N4CC5CC(C4)N5Cc6ccc(nc6)OC)(C)O" +Q6G InChI InChI 1.03 "InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3/t22-,23+" +Q6G InChIKey InChI 1.03 XIIOFHFUYBLOLW-ZRZAMGCNSA-N +Q6G SMILES_CANONICAL CACTVS 3.385 "COc1ccc(CN2[C@H]3C[C@@H]2CN(C3)c4ccc(cn4)c5cc(OCC(C)(C)O)cn6ncc(C#N)c56)cn1" +Q6G SMILES CACTVS 3.385 "COc1ccc(CN2[CH]3C[CH]2CN(C3)c4ccc(cn4)c5cc(OCC(C)(C)O)cn6ncc(C#N)c56)cn1" +Q6G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(COc1cc(c2c(cnn2c1)C#N)c3ccc(nc3)N4C[C@H]5C[C@@H](C4)N5Cc6ccc(nc6)OC)O" +Q6G SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(COc1cc(c2c(cnn2c1)C#N)c3ccc(nc3)N4CC5CC(C4)N5Cc6ccc(nc6)OC)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -Q6G acedrg 243 "dictionary generator" -Q6G acedrg_database 11 "data source" -Q6G rdkit 2017.03.2 "Chemoinformatics tool" -Q6G refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +Q6G acedrg 326 "dictionary generator" +Q6G acedrg_database 12 "data source" +Q6G rdkit 2023.03.3 "Chemoinformatics tool" +Q6G servalcat 0.4.120 'optimization tool' diff --git a/q/Q82.cif b/q/Q82.cif index 2e98e05a6..d84d0a58f 100644 --- a/q/Q82.cif +++ b/q/Q82.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,197 +7,286 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -Q82 Q82 "{[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-1,3-BIS(4-HYDROXYMETHYL)METHYL]-4,7-BIS(PHENYLMETHYL)-2H-1,3-DIAZEPIN-2-YLIDENE]CYANAMIDE}" NON-POLYMER 82 44 . -# +Q82 Q82 "{[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-1,3-BIS(4-HYDROXYMETHYL)METHYL]-4,7-BIS(PHENYLMETHYL)-2H-1,3-DIAZEPIN-2-YLIDENE]CYANAMIDE}" NON-POLYMER 82 44 . + data_comp_Q82 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -Q82 N11 N N 0 -8.383 14.095 27.835 -Q82 O4 O OH1 0 -12.588 17.962 28.987 -Q82 O5 O OH1 0 -10.918 19.345 27.272 -Q82 N7 N N 0 -9.288 16.041 26.764 -Q82 N2 N N 0 -9.897 15.371 29.002 -Q82 C1 C C 0 -9.157 15.168 27.838 -Q82 C2 C CH2 0 -9.463 14.847 30.314 -Q82 C3 C CH1 0 -11.270 15.939 28.969 -Q82 C4 C CH1 0 -11.275 17.461 28.740 -Q82 C5 C CH1 0 -10.808 17.924 27.357 -Q82 C6 C CH1 0 -9.379 17.509 26.967 -Q82 C7 C CH2 0 -9.583 15.562 25.398 -Q82 C20 C CR6 0 -9.467 15.868 31.433 -Q82 C21 C CR16 0 -8.446 16.803 31.551 -Q82 C22 C CR16 0 -8.450 17.734 32.580 -Q82 C23 C CR6 0 -9.472 17.749 33.521 -Q82 C24 C CR16 0 -10.490 16.812 33.409 -Q82 C25 C CR16 0 -10.484 15.880 32.381 -Q82 C31 C CH2 0 -12.208 15.175 28.011 -Q82 C32 C CR6 0 -12.361 13.715 28.374 -Q82 C33 C CR16 0 -11.773 12.718 27.604 -Q82 C34 C CR16 0 -11.913 11.379 27.949 -Q82 C35 C CR16 0 -12.638 11.022 29.068 -Q82 C36 C CR16 0 -13.223 11.999 29.843 -Q82 C37 C CR16 0 -13.085 13.339 29.500 -Q82 C61 C CH2 0 -8.303 18.067 27.922 -Q82 C62 C CR6 0 -6.886 17.805 27.460 -Q82 C63 C CR16 0 -6.301 18.599 26.480 -Q82 C64 C CR16 0 -5.000 18.360 26.054 -Q82 C65 C CR16 0 -4.268 17.329 26.606 -Q82 C66 C CR16 0 -4.833 16.535 27.580 -Q82 C67 C CR16 0 -6.134 16.771 28.007 -Q82 C70 C CR6 0 -8.755 16.196 24.298 -Q82 C71 C CR16 0 -7.366 16.203 24.352 -Q82 C72 C CR16 0 -6.616 16.794 23.345 -Q82 C73 C CR6 0 -7.237 17.398 22.259 -Q82 C74 C CR16 0 -8.623 17.397 22.204 -Q82 C75 C CR16 0 -9.372 16.806 23.211 -Q82 C12 C CSP 0 -7.460 13.801 26.942 -Q82 N13 N NSP 0 -6.711 13.425 26.155 -Q82 C76 C CH2 0 -6.424 18.040 21.166 -Q82 C26 C CH2 0 -9.476 18.758 34.638 -Q82 O76 O OH1 0 -6.195 17.151 20.083 -Q82 O26 O OH1 0 -8.820 18.268 35.798 -Q82 HO4 H H 0 -12.542 18.804 29.081 -Q82 HO5 H H 0 -10.912 19.569 26.453 -Q82 H21A H H 0 -8.555 14.486 30.239 -Q82 H22A H H 0 -10.056 14.105 30.563 -Q82 H3 H H 0 -11.649 15.799 29.869 -Q82 H4 H H 0 -10.690 17.879 29.422 -Q82 H5 H H 0 -11.433 17.555 26.680 -Q82 H6 H H 0 -9.204 17.927 26.091 -Q82 H71A H H 0 -10.530 15.740 25.214 -Q82 H72A H H 0 -9.461 14.591 25.360 -Q82 H21 H H 0 -7.746 16.808 30.922 -Q82 H22 H H 0 -7.751 18.363 32.641 -Q82 H24 H H 0 -11.190 16.807 34.038 -Q82 H25 H H 0 -11.185 15.253 32.319 -Q82 H311 H H 0 -11.871 15.246 27.095 -Q82 H312 H H 0 -13.094 15.595 28.033 -Q82 H33 H H 0 -11.275 12.954 26.838 -Q82 H34 H H 0 -11.511 10.712 27.415 -Q82 H35 H H 0 -12.733 10.112 29.301 -Q82 H36 H H 0 -13.720 11.759 30.609 -Q82 H37 H H 0 -13.488 14.003 30.036 -Q82 H611 H H 0 -8.422 17.679 28.813 -Q82 H612 H H 0 -8.426 19.037 28.005 -Q82 H63 H H 0 -6.796 19.306 26.097 -Q82 H64 H H 0 -4.616 18.907 25.387 -Q82 H65 H H 0 -3.384 17.168 26.317 -Q82 H66 H H 0 -4.335 15.828 27.960 -Q82 H67 H H 0 -6.515 16.223 28.674 -Q82 H71 H H 0 -6.927 15.802 25.080 -Q82 H72 H H 0 -5.676 16.786 23.398 -Q82 H74 H H 0 -9.061 17.802 21.474 -Q82 H75 H H 0 -10.312 16.816 23.155 -Q82 H761 H H 0 -5.563 18.330 21.531 -Q82 H762 H H 0 -6.896 18.832 20.836 -Q82 H261 H H 0 -10.401 18.985 34.865 -Q82 H262 H H 0 -9.028 19.575 34.337 -Q82 H76 H H 0 -5.789 17.571 19.466 -Q82 HO6 H H 0 -8.871 18.855 36.409 +Q82 N11 N11 N N20 0 -8.293 14.284 27.951 +Q82 O4 O4 O OH1 0 -13.561 16.713 28.932 +Q82 O5 O5 O OH1 0 -12.181 18.763 27.754 +Q82 N7 N7 N NH0 0 -9.604 16.125 26.946 +Q82 N2 N2 N NH0 0 -10.284 14.907 29.005 +Q82 C1 C1 C C 0 -9.368 15.124 27.933 +Q82 C2 C2 C CH2 0 -9.791 14.335 30.285 +Q82 C3 C3 C CH1 0 -11.755 15.110 28.869 +Q82 C4 C4 C CH1 0 -12.137 16.607 28.798 +Q82 C5 C5 C CH1 0 -11.645 17.442 27.602 +Q82 C6 C6 C CH1 0 -10.126 17.477 27.303 +Q82 C7 C7 C CH2 0 -9.566 15.759 25.504 +Q82 C20 C20 C CR6 0 -9.014 15.335 31.114 +Q82 C21 C21 C CR16 0 -7.628 15.290 31.181 +Q82 C22 C22 C CR16 0 -6.924 16.207 31.942 +Q82 C23 C23 C CR6 0 -7.587 17.194 32.657 +Q82 C24 C24 C CR16 0 -8.972 17.238 32.594 +Q82 C25 C25 C CR16 0 -9.675 16.321 31.832 +Q82 C31 C31 C CH2 0 -12.370 14.210 27.775 +Q82 C32 C32 C CR6 0 -12.178 12.713 27.999 +Q82 C33 C33 C CR16 0 -11.132 12.025 27.393 +Q82 C34 C34 C CR16 0 -10.962 10.665 27.600 +Q82 C35 C35 C CR16 0 -11.829 9.975 28.414 +Q82 C36 C36 C CR16 0 -12.868 10.636 29.022 +Q82 C37 C37 C CR16 0 -13.046 11.995 28.818 +Q82 C61 C61 C CH2 0 -9.270 18.205 28.364 +Q82 C62 C62 C CR6 0 -7.840 18.522 27.937 +Q82 C63 C63 C CR16 0 -7.544 19.684 27.229 +Q82 C64 C64 C CR16 0 -6.243 19.970 26.845 +Q82 C65 C65 C CR16 0 -5.221 19.109 27.165 +Q82 C66 C66 C CR16 0 -5.492 17.959 27.867 +Q82 C67 C67 C CR16 0 -6.790 17.667 28.254 +Q82 C70 C70 C CR6 0 -8.890 16.723 24.545 +Q82 C71 C71 C CR16 0 -7.555 17.070 24.699 +Q82 C72 C72 C CR16 0 -6.944 17.955 23.828 +Q82 C73 C73 C CR6 0 -7.651 18.521 22.777 +Q82 C74 C74 C CR16 0 -8.985 18.176 22.620 +Q82 C75 C75 C CR16 0 -9.596 17.293 23.493 +Q82 C12 C12 C CSP 0 -7.202 14.403 27.229 +Q82 N13 N13 N NSP 0 -6.234 14.469 26.620 +Q82 C76 C76 C CH2 0 -6.983 19.483 21.826 +Q82 C26 C26 C CH2 0 -6.815 18.190 33.487 +Q82 O76 O76 O OH1 0 -6.265 18.802 20.807 +Q82 O26 O26 O OH1 0 -6.385 17.625 34.718 +Q82 HO4 HO4 H H 0 -13.788 17.530 29.116 +Q82 HO5 HO5 H H 0 -12.102 19.207 27.013 +Q82 H21A H21A H H 0 -9.219 13.558 30.095 +Q82 H22A H22A H H 0 -10.547 14.006 30.823 +Q82 H3 H3 H H 0 -12.165 14.779 29.707 +Q82 H4 H4 H H 0 -11.777 17.039 29.606 +Q82 H5 H5 H H 0 -12.091 17.078 26.804 +Q82 H6 H6 H H 0 -10.031 18.038 26.496 +Q82 H71A H71A H H 0 -10.497 15.631 25.209 +Q82 H72A H72A H H 0 -9.124 14.887 25.413 +Q82 H21 H21 H H 0 -7.160 14.627 30.699 +Q82 H22 H22 H H 0 -5.982 16.161 31.973 +Q82 H24 H24 H H 0 -9.440 17.902 33.074 +Q82 H25 H25 H H 0 -10.618 16.367 31.800 +Q82 H311 H311 H H 0 -11.978 14.457 26.909 +Q82 H312 H312 H H 0 -13.335 14.396 27.722 +Q82 H33 H33 H H 0 -10.532 12.491 26.833 +Q82 H34 H34 H H 0 -10.247 10.212 27.182 +Q82 H35 H35 H H 0 -11.711 9.049 28.553 +Q82 H36 H36 H H 0 -13.465 10.163 29.580 +Q82 H37 H37 H H 0 -13.762 12.442 29.241 +Q82 H611 H611 H H 0 -9.246 17.655 29.178 +Q82 H612 H612 H H 0 -9.717 19.050 28.600 +Q82 H63 H63 H H 0 -8.240 20.281 27.004 +Q82 H64 H64 H H 0 -6.059 20.761 26.363 +Q82 H65 H65 H H 0 -4.336 19.306 26.904 +Q82 H66 H66 H H 0 -4.791 17.366 28.088 +Q82 H67 H67 H H 0 -6.967 16.874 28.734 +Q82 H71 H71 H H 0 -7.058 16.702 25.409 +Q82 H72 H72 H H 0 -6.035 18.177 23.950 +Q82 H74 H74 H H 0 -9.484 18.549 21.910 +Q82 H75 H75 H H 0 -10.506 17.073 23.368 +Q82 H761 H761 H H 0 -6.364 20.058 22.326 +Q82 H762 H762 H H 0 -7.661 20.060 21.411 +Q82 H261 H261 H H 0 -7.379 18.973 33.672 +Q82 H262 H262 H H 0 -6.031 18.496 32.982 +Q82 H76 H76 H H 0 -5.904 19.374 20.293 +Q82 HO6 HO6 H H 0 -5.955 18.213 35.157 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +Q82 N11 N(CNN)(CN) +Q82 O4 O(CCCH)(H) +Q82 O5 O(CCCH)(H) +Q82 N7 N(CC[6a]HH)(CCCH)(CNN) +Q82 N2 N(CC[6a]HH)(CCCH)(CNN) +Q82 C1 C(NCC)2(NC) +Q82 C2 C(C[6a]C[6a]2)(NCC)(H)2 +Q82 C3 C(CC[6a]HH)(CCHO)(NCC)(H) +Q82 C4 C(CCHN)(CCHO)(OH)(H) +Q82 C5 C(CCHN)(CCHO)(OH)(H) +Q82 C6 C(CC[6a]HH)(CCHO)(NCC)(H) +Q82 C7 C(C[6a]C[6a]2)(NCC)(H)2 +Q82 C20 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +Q82 C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +Q82 C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +Q82 C23 C[6a](C[6a]C[6a]H)2(CHHO){1|C<3>,2|H<1>} +Q82 C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +Q82 C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +Q82 C31 C(C[6a]C[6a]2)(CCHN)(H)2 +Q82 C32 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +Q82 C33 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +Q82 C34 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +Q82 C35 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +Q82 C36 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +Q82 C37 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +Q82 C61 C(C[6a]C[6a]2)(CCHN)(H)2 +Q82 C62 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +Q82 C63 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +Q82 C64 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +Q82 C65 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +Q82 C66 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +Q82 C67 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +Q82 C70 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +Q82 C71 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +Q82 C72 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +Q82 C73 C[6a](C[6a]C[6a]H)2(CHHO){1|C<3>,2|H<1>} +Q82 C74 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +Q82 C75 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +Q82 C12 C(NC)(N) +Q82 N13 N(CN) +Q82 C76 C(C[6a]C[6a]2)(OH)(H)2 +Q82 C26 C(C[6a]C[6a]2)(OH)(H)2 +Q82 O76 O(CC[6a]HH)(H) +Q82 O26 O(CC[6a]HH)(H) +Q82 HO4 H(OC) +Q82 HO5 H(OC) +Q82 H21A H(CC[6a]HN) +Q82 H22A H(CC[6a]HN) +Q82 H3 H(CCCN) +Q82 H4 H(CCCO) +Q82 H5 H(CCCO) +Q82 H6 H(CCCN) +Q82 H71A H(CC[6a]HN) +Q82 H72A H(CC[6a]HN) +Q82 H21 H(C[6a]C[6a]2) +Q82 H22 H(C[6a]C[6a]2) +Q82 H24 H(C[6a]C[6a]2) +Q82 H25 H(C[6a]C[6a]2) +Q82 H311 H(CC[6a]CH) +Q82 H312 H(CC[6a]CH) +Q82 H33 H(C[6a]C[6a]2) +Q82 H34 H(C[6a]C[6a]2) +Q82 H35 H(C[6a]C[6a]2) +Q82 H36 H(C[6a]C[6a]2) +Q82 H37 H(C[6a]C[6a]2) +Q82 H611 H(CC[6a]CH) +Q82 H612 H(CC[6a]CH) +Q82 H63 H(C[6a]C[6a]2) +Q82 H64 H(C[6a]C[6a]2) +Q82 H65 H(C[6a]C[6a]2) +Q82 H66 H(C[6a]C[6a]2) +Q82 H67 H(C[6a]C[6a]2) +Q82 H71 H(C[6a]C[6a]2) +Q82 H72 H(C[6a]C[6a]2) +Q82 H74 H(C[6a]C[6a]2) +Q82 H75 H(C[6a]C[6a]2) +Q82 H761 H(CC[6a]HO) +Q82 H762 H(CC[6a]HO) +Q82 H261 H(CC[6a]HO) +Q82 H262 H(CC[6a]HO) +Q82 H76 H(OC) +Q82 HO6 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -Q82 N11 C1 DOUBLE n 1.293 0.0200 1.293 0.0200 -Q82 N11 C12 SINGLE n 1.316 0.0100 1.316 0.0100 -Q82 O4 C4 SINGLE n 1.424 0.0199 1.424 0.0199 -Q82 O5 C5 SINGLE n 1.424 0.0199 1.424 0.0199 -Q82 N7 C1 SINGLE n 1.342 0.0200 1.342 0.0200 -Q82 N7 C6 SINGLE n 1.476 0.0100 1.476 0.0100 -Q82 N7 C7 SINGLE n 1.468 0.0100 1.468 0.0100 -Q82 N2 C1 SINGLE n 1.342 0.0200 1.342 0.0200 -Q82 N2 C2 SINGLE n 1.468 0.0100 1.468 0.0100 -Q82 N2 C3 SINGLE n 1.476 0.0100 1.476 0.0100 -Q82 C2 C20 SINGLE n 1.512 0.0100 1.512 0.0100 -Q82 C3 C4 SINGLE n 1.538 0.0100 1.538 0.0100 -Q82 C3 C31 SINGLE n 1.539 0.0101 1.539 0.0101 -Q82 C4 C5 SINGLE n 1.535 0.0200 1.535 0.0200 -Q82 C5 C6 SINGLE n 1.538 0.0100 1.538 0.0100 -Q82 C6 C61 SINGLE n 1.539 0.0101 1.539 0.0101 -Q82 C7 C70 SINGLE n 1.512 0.0100 1.512 0.0100 -Q82 C20 C21 DOUBLE y 1.386 0.0100 1.386 0.0100 -Q82 C20 C25 SINGLE y 1.386 0.0100 1.386 0.0100 -Q82 C21 C22 SINGLE y 1.384 0.0100 1.384 0.0100 -Q82 C22 C23 DOUBLE y 1.384 0.0116 1.384 0.0116 -Q82 C23 C24 SINGLE y 1.384 0.0116 1.384 0.0116 -Q82 C23 C26 SINGLE n 1.506 0.0100 1.506 0.0100 -Q82 C24 C25 DOUBLE y 1.384 0.0100 1.384 0.0100 -Q82 C31 C32 SINGLE n 1.512 0.0103 1.512 0.0103 -Q82 C32 C33 DOUBLE y 1.385 0.0111 1.385 0.0111 -Q82 C32 C37 SINGLE y 1.385 0.0111 1.385 0.0111 -Q82 C33 C34 SINGLE y 1.386 0.0100 1.386 0.0100 -Q82 C34 C35 DOUBLE y 1.376 0.0124 1.376 0.0124 -Q82 C35 C36 SINGLE y 1.374 0.0127 1.374 0.0127 -Q82 C36 C37 DOUBLE y 1.386 0.0100 1.386 0.0100 -Q82 C61 C62 SINGLE n 1.512 0.0103 1.512 0.0103 -Q82 C62 C63 DOUBLE y 1.385 0.0111 1.385 0.0111 -Q82 C62 C67 SINGLE y 1.385 0.0111 1.385 0.0111 -Q82 C63 C64 SINGLE y 1.386 0.0100 1.386 0.0100 -Q82 C64 C65 DOUBLE y 1.376 0.0124 1.376 0.0124 -Q82 C65 C66 SINGLE y 1.374 0.0127 1.374 0.0127 -Q82 C66 C67 DOUBLE y 1.386 0.0100 1.386 0.0100 -Q82 C70 C71 DOUBLE y 1.386 0.0100 1.386 0.0100 -Q82 C70 C75 SINGLE y 1.386 0.0100 1.386 0.0100 -Q82 C71 C72 SINGLE y 1.384 0.0100 1.384 0.0100 -Q82 C72 C73 DOUBLE y 1.384 0.0116 1.384 0.0116 -Q82 C73 C74 SINGLE y 1.384 0.0116 1.384 0.0116 -Q82 C73 C76 SINGLE n 1.506 0.0100 1.506 0.0100 -Q82 C74 C75 DOUBLE y 1.384 0.0100 1.384 0.0100 -Q82 C12 N13 TRIPLE n 1.149 0.0200 1.149 0.0200 -Q82 C76 O76 SINGLE n 1.420 0.0138 1.420 0.0138 -Q82 C26 O26 SINGLE n 1.420 0.0138 1.420 0.0138 -Q82 O4 HO4 SINGLE n 0.970 0.0120 0.848 0.0200 -Q82 O5 HO5 SINGLE n 0.970 0.0120 0.848 0.0200 -Q82 C2 H21A SINGLE n 1.089 0.0100 0.981 0.0161 -Q82 C2 H22A SINGLE n 1.089 0.0100 0.981 0.0161 -Q82 C3 H3 SINGLE n 1.089 0.0100 0.988 0.0127 -Q82 C4 H4 SINGLE n 1.089 0.0100 0.992 0.0184 -Q82 C5 H5 SINGLE n 1.089 0.0100 0.992 0.0184 -Q82 C6 H6 SINGLE n 1.089 0.0100 0.988 0.0127 -Q82 C7 H71A SINGLE n 1.089 0.0100 0.981 0.0161 -Q82 C7 H72A SINGLE n 1.089 0.0100 0.981 0.0161 -Q82 C21 H21 SINGLE n 1.082 0.0130 0.942 0.0167 -Q82 C22 H22 SINGLE n 1.082 0.0130 0.942 0.0167 -Q82 C24 H24 SINGLE n 1.082 0.0130 0.942 0.0167 -Q82 C25 H25 SINGLE n 1.082 0.0130 0.942 0.0167 -Q82 C31 H311 SINGLE n 1.089 0.0100 0.981 0.0150 -Q82 C31 H312 SINGLE n 1.089 0.0100 0.981 0.0150 -Q82 C33 H33 SINGLE n 1.082 0.0130 0.944 0.0174 -Q82 C34 H34 SINGLE n 1.082 0.0130 0.944 0.0175 -Q82 C35 H35 SINGLE n 1.082 0.0130 0.944 0.0161 -Q82 C36 H36 SINGLE n 1.082 0.0130 0.944 0.0175 -Q82 C37 H37 SINGLE n 1.082 0.0130 0.944 0.0174 -Q82 C61 H611 SINGLE n 1.089 0.0100 0.981 0.0150 -Q82 C61 H612 SINGLE n 1.089 0.0100 0.981 0.0150 -Q82 C63 H63 SINGLE n 1.082 0.0130 0.944 0.0174 -Q82 C64 H64 SINGLE n 1.082 0.0130 0.944 0.0175 -Q82 C65 H65 SINGLE n 1.082 0.0130 0.944 0.0161 -Q82 C66 H66 SINGLE n 1.082 0.0130 0.944 0.0175 -Q82 C67 H67 SINGLE n 1.082 0.0130 0.944 0.0174 -Q82 C71 H71 SINGLE n 1.082 0.0130 0.942 0.0167 -Q82 C72 H72 SINGLE n 1.082 0.0130 0.942 0.0167 -Q82 C74 H74 SINGLE n 1.082 0.0130 0.942 0.0167 -Q82 C75 H75 SINGLE n 1.082 0.0130 0.942 0.0167 -Q82 C76 H761 SINGLE n 1.089 0.0100 0.979 0.0179 -Q82 C76 H762 SINGLE n 1.089 0.0100 0.979 0.0179 -Q82 C26 H261 SINGLE n 1.089 0.0100 0.979 0.0179 -Q82 C26 H262 SINGLE n 1.089 0.0100 0.979 0.0179 -Q82 O76 H76 SINGLE n 0.970 0.0120 0.849 0.0200 -Q82 O26 HO6 SINGLE n 0.970 0.0120 0.849 0.0200 +Q82 N11 C1 DOUBLE n 1.331 0.0177 1.331 0.0177 +Q82 N11 C12 SINGLE n 1.312 0.0100 1.312 0.0100 +Q82 O4 C4 SINGLE n 1.430 0.0100 1.430 0.0100 +Q82 O5 C5 SINGLE n 1.430 0.0100 1.430 0.0100 +Q82 N7 C1 SINGLE n 1.346 0.0200 1.346 0.0200 +Q82 N7 C6 SINGLE n 1.475 0.0100 1.475 0.0100 +Q82 N7 C7 SINGLE n 1.472 0.0104 1.472 0.0104 +Q82 N2 C1 SINGLE n 1.346 0.0200 1.346 0.0200 +Q82 N2 C2 SINGLE n 1.472 0.0104 1.472 0.0104 +Q82 N2 C3 SINGLE n 1.475 0.0100 1.475 0.0100 +Q82 C2 C20 SINGLE n 1.512 0.0100 1.512 0.0100 +Q82 C3 C4 SINGLE n 1.537 0.0100 1.537 0.0100 +Q82 C3 C31 SINGLE n 1.534 0.0108 1.534 0.0108 +Q82 C4 C5 SINGLE n 1.531 0.0100 1.531 0.0100 +Q82 C5 C6 SINGLE n 1.537 0.0100 1.537 0.0100 +Q82 C6 C61 SINGLE n 1.534 0.0108 1.534 0.0108 +Q82 C7 C70 SINGLE n 1.512 0.0100 1.512 0.0100 +Q82 C20 C21 DOUBLE y 1.387 0.0119 1.387 0.0119 +Q82 C20 C25 SINGLE y 1.387 0.0119 1.387 0.0119 +Q82 C21 C22 SINGLE y 1.384 0.0132 1.384 0.0132 +Q82 C22 C23 DOUBLE y 1.387 0.0100 1.387 0.0100 +Q82 C23 C24 SINGLE y 1.387 0.0100 1.387 0.0100 +Q82 C23 C26 SINGLE n 1.507 0.0100 1.507 0.0100 +Q82 C24 C25 DOUBLE y 1.384 0.0132 1.384 0.0132 +Q82 C31 C32 SINGLE n 1.523 0.0100 1.523 0.0100 +Q82 C32 C33 DOUBLE y 1.390 0.0116 1.390 0.0116 +Q82 C32 C37 SINGLE y 1.390 0.0116 1.390 0.0116 +Q82 C33 C34 SINGLE y 1.386 0.0131 1.386 0.0131 +Q82 C34 C35 DOUBLE y 1.376 0.0151 1.376 0.0151 +Q82 C35 C36 SINGLE y 1.375 0.0155 1.375 0.0155 +Q82 C36 C37 DOUBLE y 1.386 0.0131 1.386 0.0131 +Q82 C61 C62 SINGLE n 1.523 0.0100 1.523 0.0100 +Q82 C62 C63 DOUBLE y 1.390 0.0116 1.390 0.0116 +Q82 C62 C67 SINGLE y 1.390 0.0116 1.390 0.0116 +Q82 C63 C64 SINGLE y 1.386 0.0131 1.386 0.0131 +Q82 C64 C65 DOUBLE y 1.376 0.0151 1.376 0.0151 +Q82 C65 C66 SINGLE y 1.375 0.0155 1.375 0.0155 +Q82 C66 C67 DOUBLE y 1.386 0.0131 1.386 0.0131 +Q82 C70 C71 DOUBLE y 1.387 0.0119 1.387 0.0119 +Q82 C70 C75 SINGLE y 1.387 0.0119 1.387 0.0119 +Q82 C71 C72 SINGLE y 1.384 0.0132 1.384 0.0132 +Q82 C72 C73 DOUBLE y 1.387 0.0100 1.387 0.0100 +Q82 C73 C74 SINGLE y 1.387 0.0100 1.387 0.0100 +Q82 C73 C76 SINGLE n 1.507 0.0100 1.507 0.0100 +Q82 C74 C75 DOUBLE y 1.384 0.0132 1.384 0.0132 +Q82 C12 N13 TRIPLE n 1.145 0.0169 1.145 0.0169 +Q82 C76 O76 SINGLE n 1.421 0.0182 1.421 0.0182 +Q82 C26 O26 SINGLE n 1.421 0.0182 1.421 0.0182 +Q82 O4 HO4 SINGLE n 0.972 0.0180 0.864 0.0200 +Q82 O5 HO5 SINGLE n 0.972 0.0180 0.864 0.0200 +Q82 C2 H21A SINGLE n 1.092 0.0100 0.984 0.0179 +Q82 C2 H22A SINGLE n 1.092 0.0100 0.984 0.0179 +Q82 C3 H3 SINGLE n 1.092 0.0100 0.990 0.0200 +Q82 C4 H4 SINGLE n 1.092 0.0100 0.985 0.0200 +Q82 C5 H5 SINGLE n 1.092 0.0100 0.985 0.0200 +Q82 C6 H6 SINGLE n 1.092 0.0100 0.990 0.0200 +Q82 C7 H71A SINGLE n 1.092 0.0100 0.984 0.0179 +Q82 C7 H72A SINGLE n 1.092 0.0100 0.984 0.0179 +Q82 C21 H21 SINGLE n 1.085 0.0150 0.944 0.0143 +Q82 C22 H22 SINGLE n 1.085 0.0150 0.944 0.0143 +Q82 C24 H24 SINGLE n 1.085 0.0150 0.944 0.0143 +Q82 C25 H25 SINGLE n 1.085 0.0150 0.944 0.0143 +Q82 C31 H311 SINGLE n 1.092 0.0100 0.983 0.0163 +Q82 C31 H312 SINGLE n 1.092 0.0100 0.983 0.0163 +Q82 C33 H33 SINGLE n 1.085 0.0150 0.944 0.0143 +Q82 C34 H34 SINGLE n 1.085 0.0150 0.944 0.0180 +Q82 C35 H35 SINGLE n 1.085 0.0150 0.944 0.0170 +Q82 C36 H36 SINGLE n 1.085 0.0150 0.944 0.0180 +Q82 C37 H37 SINGLE n 1.085 0.0150 0.944 0.0143 +Q82 C61 H611 SINGLE n 1.092 0.0100 0.983 0.0163 +Q82 C61 H612 SINGLE n 1.092 0.0100 0.983 0.0163 +Q82 C63 H63 SINGLE n 1.085 0.0150 0.944 0.0143 +Q82 C64 H64 SINGLE n 1.085 0.0150 0.944 0.0180 +Q82 C65 H65 SINGLE n 1.085 0.0150 0.944 0.0170 +Q82 C66 H66 SINGLE n 1.085 0.0150 0.944 0.0180 +Q82 C67 H67 SINGLE n 1.085 0.0150 0.944 0.0143 +Q82 C71 H71 SINGLE n 1.085 0.0150 0.944 0.0143 +Q82 C72 H72 SINGLE n 1.085 0.0150 0.944 0.0143 +Q82 C74 H74 SINGLE n 1.085 0.0150 0.944 0.0143 +Q82 C75 H75 SINGLE n 1.085 0.0150 0.944 0.0143 +Q82 C76 H761 SINGLE n 1.092 0.0100 0.981 0.0179 +Q82 C76 H762 SINGLE n 1.092 0.0100 0.981 0.0179 +Q82 C26 H261 SINGLE n 1.092 0.0100 0.981 0.0179 +Q82 C26 H262 SINGLE n 1.092 0.0100 0.981 0.0179 +Q82 O76 H76 SINGLE n 0.972 0.0180 0.850 0.0200 +Q82 O26 HO6 SINGLE n 0.972 0.0180 0.850 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -206,153 +294,154 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -Q82 C1 N11 C12 118.773 2.35 -Q82 C4 O4 HO4 108.522 3.00 -Q82 C5 O5 HO5 108.522 3.00 -Q82 C1 N7 C6 121.091 1.50 -Q82 C1 N7 C7 121.884 1.50 -Q82 C6 N7 C7 117.025 2.02 -Q82 C1 N2 C2 121.884 1.50 -Q82 C1 N2 C3 121.091 1.50 -Q82 C2 N2 C3 117.025 2.02 -Q82 N11 C1 N7 121.265 3.00 -Q82 N11 C1 N2 121.265 3.00 -Q82 N7 C1 N2 117.469 3.00 -Q82 N2 C2 C20 113.064 1.52 -Q82 N2 C2 H21A 108.852 1.50 -Q82 N2 C2 H22A 108.852 1.50 -Q82 C20 C2 H21A 108.961 1.50 -Q82 C20 C2 H22A 108.961 1.50 -Q82 H21A C2 H22A 107.928 1.50 -Q82 N2 C3 C4 111.308 2.28 -Q82 N2 C3 C31 111.308 2.28 -Q82 N2 C3 H3 106.556 1.50 -Q82 C4 C3 C31 112.266 1.50 -Q82 C4 C3 H3 107.639 1.50 -Q82 C31 C3 H3 107.624 1.50 -Q82 O4 C4 C3 109.040 1.72 -Q82 O4 C4 C5 109.320 2.01 -Q82 O4 C4 H4 108.081 2.87 -Q82 C3 C4 C5 115.018 1.61 -Q82 C3 C4 H4 108.500 1.50 -Q82 C5 C4 H4 108.450 1.83 -Q82 O5 C5 C4 109.320 2.01 -Q82 O5 C5 C6 109.040 1.72 -Q82 O5 C5 H5 108.081 2.87 -Q82 C4 C5 C6 115.018 1.61 -Q82 C4 C5 H5 108.450 1.83 -Q82 C6 C5 H5 108.500 1.50 -Q82 N7 C6 C5 111.308 2.28 -Q82 N7 C6 C61 111.308 2.28 -Q82 N7 C6 H6 106.556 1.50 -Q82 C5 C6 C61 112.266 1.50 -Q82 C5 C6 H6 107.639 1.50 -Q82 C61 C6 H6 107.624 1.50 -Q82 N7 C7 C70 113.064 1.52 -Q82 N7 C7 H71A 108.852 1.50 -Q82 N7 C7 H72A 108.852 1.50 -Q82 C70 C7 H71A 108.961 1.50 -Q82 C70 C7 H72A 108.961 1.50 -Q82 H71A C7 H72A 107.928 1.50 -Q82 C2 C20 C21 120.804 1.50 -Q82 C2 C20 C25 120.804 1.50 -Q82 C21 C20 C25 118.392 1.50 -Q82 C20 C21 C22 120.806 1.50 -Q82 C20 C21 H21 119.583 1.50 -Q82 C22 C21 H21 119.611 1.50 -Q82 C21 C22 C23 120.700 1.50 -Q82 C21 C22 H22 119.639 1.50 -Q82 C23 C22 H22 119.661 1.50 -Q82 C22 C23 C24 118.596 1.50 -Q82 C22 C23 C26 120.702 1.50 -Q82 C24 C23 C26 120.702 1.50 -Q82 C23 C24 C25 120.700 1.50 -Q82 C23 C24 H24 119.661 1.50 -Q82 C25 C24 H24 119.639 1.50 -Q82 C20 C25 C24 120.806 1.50 -Q82 C20 C25 H25 119.583 1.50 -Q82 C24 C25 H25 119.611 1.50 -Q82 C3 C31 C32 113.565 1.50 -Q82 C3 C31 H311 108.839 1.50 -Q82 C3 C31 H312 108.839 1.50 -Q82 C32 C31 H311 108.862 1.50 -Q82 C32 C31 H312 108.862 1.50 -Q82 H311 C31 H312 107.782 1.50 -Q82 C31 C32 C33 120.970 1.50 -Q82 C31 C32 C37 120.970 1.50 -Q82 C33 C32 C37 118.060 1.50 -Q82 C32 C33 C34 120.624 1.50 -Q82 C32 C33 H33 119.591 1.50 -Q82 C34 C33 H33 119.786 1.50 -Q82 C33 C34 C35 120.325 1.50 -Q82 C33 C34 H34 119.792 1.50 -Q82 C35 C34 H34 119.883 1.50 -Q82 C34 C35 C36 120.043 1.50 -Q82 C34 C35 H35 119.979 1.50 -Q82 C36 C35 H35 119.979 1.50 -Q82 C35 C36 C37 120.325 1.50 -Q82 C35 C36 H36 119.883 1.50 -Q82 C37 C36 H36 119.792 1.50 -Q82 C32 C37 C36 120.624 1.50 -Q82 C32 C37 H37 119.591 1.50 -Q82 C36 C37 H37 119.786 1.50 -Q82 C6 C61 C62 113.565 1.50 -Q82 C6 C61 H611 108.839 1.50 -Q82 C6 C61 H612 108.839 1.50 -Q82 C62 C61 H611 108.862 1.50 -Q82 C62 C61 H612 108.862 1.50 -Q82 H611 C61 H612 107.782 1.50 -Q82 C61 C62 C63 120.970 1.50 -Q82 C61 C62 C67 120.970 1.50 -Q82 C63 C62 C67 118.060 1.50 -Q82 C62 C63 C64 120.624 1.50 -Q82 C62 C63 H63 119.591 1.50 -Q82 C64 C63 H63 119.786 1.50 -Q82 C63 C64 C65 120.325 1.50 -Q82 C63 C64 H64 119.792 1.50 -Q82 C65 C64 H64 119.883 1.50 -Q82 C64 C65 C66 120.043 1.50 -Q82 C64 C65 H65 119.979 1.50 -Q82 C66 C65 H65 119.979 1.50 -Q82 C65 C66 C67 120.325 1.50 -Q82 C65 C66 H66 119.883 1.50 -Q82 C67 C66 H66 119.792 1.50 -Q82 C62 C67 C66 120.624 1.50 -Q82 C62 C67 H67 119.591 1.50 -Q82 C66 C67 H67 119.786 1.50 -Q82 C7 C70 C71 120.804 1.50 -Q82 C7 C70 C75 120.804 1.50 -Q82 C71 C70 C75 118.392 1.50 -Q82 C70 C71 C72 120.806 1.50 -Q82 C70 C71 H71 119.583 1.50 -Q82 C72 C71 H71 119.611 1.50 -Q82 C71 C72 C73 120.700 1.50 -Q82 C71 C72 H72 119.639 1.50 -Q82 C73 C72 H72 119.661 1.50 -Q82 C72 C73 C74 118.596 1.50 -Q82 C72 C73 C76 120.702 1.50 -Q82 C74 C73 C76 120.702 1.50 -Q82 C73 C74 C75 120.700 1.50 -Q82 C73 C74 H74 119.661 1.50 -Q82 C75 C74 H74 119.639 1.50 -Q82 C70 C75 C74 120.806 1.50 -Q82 C70 C75 H75 119.583 1.50 -Q82 C74 C75 H75 119.611 1.50 -Q82 N11 C12 N13 173.416 1.53 -Q82 C73 C76 O76 111.861 1.83 -Q82 C73 C76 H761 109.239 1.50 -Q82 C73 C76 H762 109.239 1.50 -Q82 O76 C76 H761 109.107 1.50 -Q82 O76 C76 H762 109.107 1.50 -Q82 H761 C76 H762 107.986 1.50 -Q82 C23 C26 O26 111.861 1.83 -Q82 C23 C26 H261 109.239 1.50 -Q82 C23 C26 H262 109.239 1.50 -Q82 O26 C26 H261 109.107 1.50 -Q82 O26 C26 H262 109.107 1.50 -Q82 H261 C26 H262 107.986 1.50 -Q82 C76 O76 H76 108.716 3.00 -Q82 C26 O26 HO6 108.716 3.00 +Q82 C1 N11 C12 120.184 1.78 +Q82 C4 O4 HO4 108.035 3.00 +Q82 C5 O5 HO5 108.035 3.00 +Q82 C1 N7 C6 121.417 1.50 +Q82 C1 N7 C7 119.911 3.00 +Q82 C6 N7 C7 118.672 2.55 +Q82 C1 N2 C2 119.911 3.00 +Q82 C1 N2 C3 121.417 1.50 +Q82 C2 N2 C3 118.672 2.55 +Q82 N11 C1 N7 121.306 3.00 +Q82 N11 C1 N2 121.306 3.00 +Q82 N7 C1 N2 117.388 3.00 +Q82 N2 C2 C20 113.155 2.48 +Q82 N2 C2 H21A 108.784 1.50 +Q82 N2 C2 H22A 108.784 1.50 +Q82 C20 C2 H21A 108.995 1.50 +Q82 C20 C2 H22A 108.995 1.50 +Q82 H21A C2 H22A 107.886 1.50 +Q82 N2 C3 C4 111.258 3.00 +Q82 N2 C3 C31 111.258 3.00 +Q82 N2 C3 H3 106.588 1.50 +Q82 C4 C3 C31 112.011 1.83 +Q82 C4 C3 H3 107.561 1.50 +Q82 C31 C3 H3 106.266 1.50 +Q82 O4 C4 C3 109.134 3.00 +Q82 O4 C4 C5 109.426 3.00 +Q82 O4 C4 H4 108.659 3.00 +Q82 C3 C4 C5 115.050 2.50 +Q82 C3 C4 H4 108.357 1.68 +Q82 C5 C4 H4 108.439 2.58 +Q82 O5 C5 C4 109.426 3.00 +Q82 O5 C5 C6 109.134 3.00 +Q82 O5 C5 H5 108.659 3.00 +Q82 C4 C5 C6 115.050 2.50 +Q82 C4 C5 H5 108.439 2.58 +Q82 C6 C5 H5 108.357 1.68 +Q82 N7 C6 C5 111.258 3.00 +Q82 N7 C6 C61 111.258 3.00 +Q82 N7 C6 H6 106.588 1.50 +Q82 C5 C6 C61 112.011 1.83 +Q82 C5 C6 H6 107.561 1.50 +Q82 C61 C6 H6 106.266 1.50 +Q82 N7 C7 C70 113.155 2.48 +Q82 N7 C7 H71A 108.784 1.50 +Q82 N7 C7 H72A 108.784 1.50 +Q82 C70 C7 H71A 108.995 1.50 +Q82 C70 C7 H72A 108.995 1.50 +Q82 H71A C7 H72A 107.886 1.50 +Q82 C2 C20 C21 120.792 1.50 +Q82 C2 C20 C25 120.787 1.50 +Q82 C21 C20 C25 118.415 1.50 +Q82 C20 C21 C22 120.766 1.50 +Q82 C20 C21 H21 119.603 1.50 +Q82 C22 C21 H21 119.630 1.50 +Q82 C21 C22 C23 120.720 1.50 +Q82 C21 C22 H22 119.633 1.50 +Q82 C23 C22 H22 119.647 1.50 +Q82 C22 C23 C24 118.613 1.50 +Q82 C22 C23 C26 120.694 1.50 +Q82 C24 C23 C26 120.694 1.50 +Q82 C23 C24 C25 120.720 1.50 +Q82 C23 C24 H24 119.647 1.50 +Q82 C25 C24 H24 119.633 1.50 +Q82 C20 C25 C24 120.766 1.50 +Q82 C20 C25 H25 119.603 1.50 +Q82 C24 C25 H25 119.630 1.50 +Q82 C3 C31 C32 114.859 1.67 +Q82 C3 C31 H311 108.263 1.50 +Q82 C3 C31 H312 108.263 1.50 +Q82 C32 C31 H311 108.859 1.50 +Q82 C32 C31 H312 108.859 1.50 +Q82 H311 C31 H312 107.843 2.16 +Q82 C31 C32 C33 120.965 1.50 +Q82 C31 C32 C37 120.965 1.50 +Q82 C33 C32 C37 118.071 1.50 +Q82 C32 C33 C34 120.673 1.50 +Q82 C32 C33 H33 119.564 1.50 +Q82 C34 C33 H33 119.763 1.50 +Q82 C33 C34 C35 120.297 1.50 +Q82 C33 C34 H34 119.796 1.50 +Q82 C35 C34 H34 119.907 1.50 +Q82 C34 C35 C36 119.995 1.50 +Q82 C34 C35 H35 120.000 1.50 +Q82 C36 C35 H35 120.000 1.50 +Q82 C35 C36 C37 120.297 1.50 +Q82 C35 C36 H36 119.907 1.50 +Q82 C37 C36 H36 119.796 1.50 +Q82 C32 C37 C36 120.673 1.50 +Q82 C32 C37 H37 119.564 1.50 +Q82 C36 C37 H37 119.763 1.50 +Q82 C6 C61 C62 114.859 1.67 +Q82 C6 C61 H611 108.263 1.50 +Q82 C6 C61 H612 108.263 1.50 +Q82 C62 C61 H611 108.859 1.50 +Q82 C62 C61 H612 108.859 1.50 +Q82 H611 C61 H612 107.843 2.16 +Q82 C61 C62 C63 120.965 1.50 +Q82 C61 C62 C67 120.965 1.50 +Q82 C63 C62 C67 118.071 1.50 +Q82 C62 C63 C64 120.673 1.50 +Q82 C62 C63 H63 119.564 1.50 +Q82 C64 C63 H63 119.763 1.50 +Q82 C63 C64 C65 120.297 1.50 +Q82 C63 C64 H64 119.796 1.50 +Q82 C65 C64 H64 119.907 1.50 +Q82 C64 C65 C66 119.995 1.50 +Q82 C64 C65 H65 120.000 1.50 +Q82 C66 C65 H65 120.000 1.50 +Q82 C65 C66 C67 120.297 1.50 +Q82 C65 C66 H66 119.907 1.50 +Q82 C67 C66 H66 119.796 1.50 +Q82 C62 C67 C66 120.673 1.50 +Q82 C62 C67 H67 119.564 1.50 +Q82 C66 C67 H67 119.763 1.50 +Q82 C7 C70 C71 120.792 1.50 +Q82 C7 C70 C75 120.787 1.50 +Q82 C71 C70 C75 118.415 1.50 +Q82 C70 C71 C72 120.766 1.50 +Q82 C70 C71 H71 119.603 1.50 +Q82 C72 C71 H71 119.630 1.50 +Q82 C71 C72 C73 120.720 1.50 +Q82 C71 C72 H72 119.633 1.50 +Q82 C73 C72 H72 119.647 1.50 +Q82 C72 C73 C74 118.613 1.50 +Q82 C72 C73 C76 120.694 1.50 +Q82 C74 C73 C76 120.694 1.50 +Q82 C73 C74 C75 120.720 1.50 +Q82 C73 C74 H74 119.647 1.50 +Q82 C75 C74 H74 119.633 1.50 +Q82 C70 C75 C74 120.766 1.50 +Q82 C70 C75 H75 119.603 1.50 +Q82 C74 C75 H75 119.630 1.50 +Q82 N11 C12 N13 180.000 3.00 +Q82 C73 C76 O76 111.793 3.00 +Q82 C73 C76 H761 109.227 1.50 +Q82 C73 C76 H762 109.227 1.50 +Q82 O76 C76 H761 109.153 1.50 +Q82 O76 C76 H762 109.153 1.50 +Q82 H761 C76 H762 107.993 1.50 +Q82 C23 C26 O26 111.793 3.00 +Q82 C23 C26 H261 109.227 1.50 +Q82 C23 C26 H262 109.227 1.50 +Q82 O26 C26 H261 109.153 1.50 +Q82 O26 C26 H262 109.153 1.50 +Q82 H261 C26 H262 107.993 1.50 +Q82 C76 O76 H76 109.007 3.00 +Q82 C26 O26 HO6 109.007 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -363,53 +452,53 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -Q82 other_tor_1 N13 C12 N11 C1 90.000 10.0 1 -Q82 sp2_sp2_1 N7 C1 N11 C12 180.000 5.0 2 -Q82 sp3_sp3_43 N7 C6 C61 C62 180.000 10.0 3 -Q82 sp2_sp3_32 C71 C70 C7 N7 -90.000 10.0 6 -Q82 const_sp2_sp2_3 C2 C20 C21 C22 180.000 5.0 2 -Q82 const_83 C2 C20 C25 C24 180.000 10.0 2 -Q82 const_sp2_sp2_5 C20 C21 C22 C23 0.000 5.0 2 -Q82 const_10 C21 C22 C23 C26 180.000 10.0 2 -Q82 const_15 C26 C23 C24 C25 180.000 10.0 2 -Q82 sp2_sp3_38 C22 C23 C26 O26 -90.000 10.0 6 -Q82 const_17 C23 C24 C25 C20 0.000 10.0 2 -Q82 sp2_sp3_44 C33 C32 C31 C3 -90.000 10.0 6 -Q82 const_23 C31 C32 C33 C34 180.000 10.0 2 -Q82 const_87 C31 C32 C37 C36 180.000 10.0 2 -Q82 sp3_sp3_1 C3 C4 O4 HO4 180.000 10.0 3 -Q82 const_25 C32 C33 C34 C35 0.000 10.0 2 -Q82 const_29 C33 C34 C35 C36 0.000 10.0 2 -Q82 const_33 C34 C35 C36 C37 0.000 10.0 2 -Q82 const_37 C35 C36 C37 C32 0.000 10.0 2 -Q82 sp2_sp3_50 C63 C62 C61 C6 -90.000 10.0 6 -Q82 const_43 C61 C62 C63 C64 180.000 10.0 2 -Q82 const_91 C61 C62 C67 C66 180.000 10.0 2 -Q82 const_45 C62 C63 C64 C65 0.000 10.0 2 -Q82 const_49 C63 C64 C65 C66 0.000 10.0 2 -Q82 const_53 C64 C65 C66 C67 0.000 10.0 2 -Q82 sp3_sp3_4 C4 C5 O5 HO5 180.000 10.0 3 -Q82 const_57 C65 C66 C67 C62 0.000 10.0 2 -Q82 const_63 C7 C70 C71 C72 180.000 10.0 2 -Q82 const_95 C7 C70 C75 C74 180.000 10.0 2 -Q82 const_65 C70 C71 C72 C73 0.000 10.0 2 -Q82 const_70 C71 C72 C73 C76 180.000 10.0 2 -Q82 const_75 C76 C73 C74 C75 180.000 10.0 2 -Q82 sp2_sp3_56 C72 C73 C76 O76 -90.000 10.0 6 -Q82 const_77 C73 C74 C75 C70 0.000 10.0 2 -Q82 sp2_sp3_1 C1 N7 C6 C5 0.000 10.0 6 -Q82 sp2_sp3_8 C1 N7 C7 C70 120.000 10.0 6 -Q82 sp2_sp2_5 N11 C1 N7 C6 0.000 5.0 2 -Q82 sp3_sp3_52 C73 C76 O76 H76 180.000 10.0 3 -Q82 sp3_sp3_55 C23 C26 O26 HO6 180.000 10.0 3 -Q82 sp2_sp2_9 N11 C1 N2 C2 0.000 5.0 2 -Q82 sp2_sp3_14 C1 N2 C2 C20 120.000 10.0 6 -Q82 sp2_sp3_19 C1 N2 C3 C4 0.000 10.0 6 -Q82 sp2_sp3_26 C21 C20 C2 N2 -90.000 10.0 6 -Q82 sp3_sp3_16 N2 C3 C31 C32 180.000 10.0 3 -Q82 sp3_sp3_7 N2 C3 C4 O4 180.000 10.0 3 -Q82 sp3_sp3_25 O4 C4 C5 O5 180.000 10.0 3 -Q82 sp3_sp3_34 O5 C5 C6 N7 180.000 10.0 3 +Q82 sp2_sp2_1 N7 C1 N11 C12 180.000 5.0 2 +Q82 sp3_sp3_1 N7 C6 C61 C62 180.000 10.0 3 +Q82 sp2_sp3_1 C71 C70 C7 N7 -90.000 20.0 6 +Q82 const_0 C2 C20 C21 C22 180.000 0.0 1 +Q82 const_1 C2 C20 C25 C24 180.000 0.0 1 +Q82 const_2 C20 C21 C22 C23 0.000 0.0 1 +Q82 const_3 C21 C22 C23 C26 180.000 0.0 1 +Q82 const_4 C26 C23 C24 C25 180.000 0.0 1 +Q82 sp2_sp3_2 C22 C23 C26 O26 -90.000 20.0 6 +Q82 const_5 C23 C24 C25 C20 0.000 0.0 1 +Q82 sp2_sp3_3 C33 C32 C31 C3 -90.000 20.0 6 +Q82 const_6 C31 C32 C33 C34 180.000 0.0 1 +Q82 const_7 C31 C32 C37 C36 180.000 0.0 1 +Q82 sp3_sp3_2 C3 C4 O4 HO4 180.000 10.0 3 +Q82 const_8 C32 C33 C34 C35 0.000 0.0 1 +Q82 const_9 C33 C34 C35 C36 0.000 0.0 1 +Q82 const_10 C34 C35 C36 C37 0.000 0.0 1 +Q82 const_11 C35 C36 C37 C32 0.000 0.0 1 +Q82 sp2_sp3_4 C63 C62 C61 C6 -90.000 20.0 6 +Q82 const_12 C61 C62 C63 C64 180.000 0.0 1 +Q82 const_13 C61 C62 C67 C66 180.000 0.0 1 +Q82 const_14 C62 C63 C64 C65 0.000 0.0 1 +Q82 const_15 C63 C64 C65 C66 0.000 0.0 1 +Q82 const_16 C64 C65 C66 C67 0.000 0.0 1 +Q82 sp3_sp3_3 C4 C5 O5 HO5 180.000 10.0 3 +Q82 const_17 C65 C66 C67 C62 0.000 0.0 1 +Q82 const_18 C7 C70 C71 C72 180.000 0.0 1 +Q82 const_19 C7 C70 C75 C74 180.000 0.0 1 +Q82 const_20 C70 C71 C72 C73 0.000 0.0 1 +Q82 const_21 C71 C72 C73 C76 180.000 0.0 1 +Q82 const_22 C76 C73 C74 C75 180.000 0.0 1 +Q82 sp2_sp3_5 C72 C73 C76 O76 -90.000 20.0 6 +Q82 const_23 C73 C74 C75 C70 0.000 0.0 1 +Q82 sp2_sp3_6 C1 N7 C6 C5 0.000 20.0 6 +Q82 sp2_sp3_7 C1 N7 C7 C70 120.000 20.0 6 +Q82 sp2_sp2_2 N11 C1 N7 C6 0.000 5.0 2 +Q82 sp3_sp3_4 C73 C76 O76 H76 180.000 10.0 3 +Q82 sp3_sp3_5 C23 C26 O26 HO6 180.000 10.0 3 +Q82 sp2_sp2_3 N11 C1 N2 C2 0.000 5.0 2 +Q82 sp2_sp3_8 C1 N2 C2 C20 120.000 20.0 6 +Q82 sp2_sp3_9 C1 N2 C3 C4 0.000 20.0 6 +Q82 sp2_sp3_10 C21 C20 C2 N2 -90.000 20.0 6 +Q82 sp3_sp3_6 N2 C3 C31 C32 180.000 10.0 3 +Q82 sp3_sp3_7 N2 C3 C4 O4 180.000 10.0 3 +Q82 sp3_sp3_8 O4 C4 C5 O5 180.000 10.0 3 +Q82 sp3_sp3_9 O5 C5 C6 N7 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -418,94 +507,127 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -Q82 chir_1 C3 N2 C4 C31 negative -Q82 chir_2 C4 O4 C5 C3 positive -Q82 chir_3 C5 O5 C4 C6 positive -Q82 chir_4 C6 N7 C5 C61 negative +Q82 chir_1 C3 N2 C4 C31 negative +Q82 chir_2 C4 O4 C5 C3 positive +Q82 chir_3 C5 O5 C4 C6 positive +Q82 chir_4 C6 N7 C5 C61 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -Q82 plan-1 C2 0.020 -Q82 plan-1 C20 0.020 -Q82 plan-1 C21 0.020 -Q82 plan-1 C22 0.020 -Q82 plan-1 C23 0.020 -Q82 plan-1 C24 0.020 -Q82 plan-1 C25 0.020 -Q82 plan-1 C26 0.020 -Q82 plan-1 H21 0.020 -Q82 plan-1 H22 0.020 -Q82 plan-1 H24 0.020 -Q82 plan-1 H25 0.020 -Q82 plan-2 C31 0.020 -Q82 plan-2 C32 0.020 -Q82 plan-2 C33 0.020 -Q82 plan-2 C34 0.020 -Q82 plan-2 C35 0.020 -Q82 plan-2 C36 0.020 -Q82 plan-2 C37 0.020 -Q82 plan-2 H33 0.020 -Q82 plan-2 H34 0.020 -Q82 plan-2 H35 0.020 -Q82 plan-2 H36 0.020 -Q82 plan-2 H37 0.020 -Q82 plan-3 C61 0.020 -Q82 plan-3 C62 0.020 -Q82 plan-3 C63 0.020 -Q82 plan-3 C64 0.020 -Q82 plan-3 C65 0.020 -Q82 plan-3 C66 0.020 -Q82 plan-3 C67 0.020 -Q82 plan-3 H63 0.020 -Q82 plan-3 H64 0.020 -Q82 plan-3 H65 0.020 -Q82 plan-3 H66 0.020 -Q82 plan-3 H67 0.020 -Q82 plan-4 C7 0.020 -Q82 plan-4 C70 0.020 -Q82 plan-4 C71 0.020 -Q82 plan-4 C72 0.020 -Q82 plan-4 C73 0.020 -Q82 plan-4 C74 0.020 -Q82 plan-4 C75 0.020 -Q82 plan-4 C76 0.020 -Q82 plan-4 H71 0.020 -Q82 plan-4 H72 0.020 -Q82 plan-4 H74 0.020 -Q82 plan-4 H75 0.020 -Q82 plan-5 C1 0.020 -Q82 plan-5 C6 0.020 -Q82 plan-5 C7 0.020 -Q82 plan-5 N7 0.020 -Q82 plan-6 C1 0.020 -Q82 plan-6 C2 0.020 -Q82 plan-6 C3 0.020 -Q82 plan-6 N2 0.020 -Q82 plan-7 C1 0.020 -Q82 plan-7 N11 0.020 -Q82 plan-7 N2 0.020 -Q82 plan-7 N7 0.020 +Q82 plan-1 C2 0.020 +Q82 plan-1 C20 0.020 +Q82 plan-1 C21 0.020 +Q82 plan-1 C22 0.020 +Q82 plan-1 C23 0.020 +Q82 plan-1 C24 0.020 +Q82 plan-1 C25 0.020 +Q82 plan-1 C26 0.020 +Q82 plan-1 H21 0.020 +Q82 plan-1 H22 0.020 +Q82 plan-1 H24 0.020 +Q82 plan-1 H25 0.020 +Q82 plan-2 C31 0.020 +Q82 plan-2 C32 0.020 +Q82 plan-2 C33 0.020 +Q82 plan-2 C34 0.020 +Q82 plan-2 C35 0.020 +Q82 plan-2 C36 0.020 +Q82 plan-2 C37 0.020 +Q82 plan-2 H33 0.020 +Q82 plan-2 H34 0.020 +Q82 plan-2 H35 0.020 +Q82 plan-2 H36 0.020 +Q82 plan-2 H37 0.020 +Q82 plan-3 C61 0.020 +Q82 plan-3 C62 0.020 +Q82 plan-3 C63 0.020 +Q82 plan-3 C64 0.020 +Q82 plan-3 C65 0.020 +Q82 plan-3 C66 0.020 +Q82 plan-3 C67 0.020 +Q82 plan-3 H63 0.020 +Q82 plan-3 H64 0.020 +Q82 plan-3 H65 0.020 +Q82 plan-3 H66 0.020 +Q82 plan-3 H67 0.020 +Q82 plan-4 C7 0.020 +Q82 plan-4 C70 0.020 +Q82 plan-4 C71 0.020 +Q82 plan-4 C72 0.020 +Q82 plan-4 C73 0.020 +Q82 plan-4 C74 0.020 +Q82 plan-4 C75 0.020 +Q82 plan-4 C76 0.020 +Q82 plan-4 H71 0.020 +Q82 plan-4 H72 0.020 +Q82 plan-4 H74 0.020 +Q82 plan-4 H75 0.020 +Q82 plan-5 C1 0.020 +Q82 plan-5 C6 0.020 +Q82 plan-5 C7 0.020 +Q82 plan-5 N7 0.020 +Q82 plan-6 C1 0.020 +Q82 plan-6 C2 0.020 +Q82 plan-6 C3 0.020 +Q82 plan-6 N2 0.020 +Q82 plan-7 C1 0.020 +Q82 plan-7 N11 0.020 +Q82 plan-7 N2 0.020 +Q82 plan-7 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +Q82 ring-1 C20 YES +Q82 ring-1 C21 YES +Q82 ring-1 C22 YES +Q82 ring-1 C23 YES +Q82 ring-1 C24 YES +Q82 ring-1 C25 YES +Q82 ring-2 C32 YES +Q82 ring-2 C33 YES +Q82 ring-2 C34 YES +Q82 ring-2 C35 YES +Q82 ring-2 C36 YES +Q82 ring-2 C37 YES +Q82 ring-3 C62 YES +Q82 ring-3 C63 YES +Q82 ring-3 C64 YES +Q82 ring-3 C65 YES +Q82 ring-3 C66 YES +Q82 ring-3 C67 YES +Q82 ring-4 C70 YES +Q82 ring-4 C71 YES +Q82 ring-4 C72 YES +Q82 ring-4 C73 YES +Q82 ring-4 C74 YES +Q82 ring-4 C75 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -Q82 SMILES ACDLabs 10.04 N#C\N=C1\N(C(C(O)C(O)C(N1Cc2ccc(cc2)CO)Cc3ccccc3)Cc4ccccc4)Cc5ccc(cc5)CO -Q82 SMILES_CANONICAL CACTVS 3.341 OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc5ccc(CO)cc5)C2=NC#N)cc1 -Q82 SMILES CACTVS 3.341 OCc1ccc(CN2[CH](Cc3ccccc3)[CH](O)[CH](O)[CH](Cc4ccccc4)N(Cc5ccc(CO)cc5)C2=NC#N)cc1 -Q82 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=NC#N)N2Cc3ccc(cc3)CO)Cc4ccc(cc4)CO)Cc5ccccc5)O)O -Q82 SMILES "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC2C(C(C(N(C(=NC#N)N2Cc3ccc(cc3)CO)Cc4ccc(cc4)CO)Cc5ccccc5)O)O -Q82 InChI InChI 1.03 InChI=1S/C36H38N4O4/c37-25-38-36-39(21-28-11-15-30(23-41)16-12-28)32(19-26-7-3-1-4-8-26)34(43)35(44)33(20-27-9-5-2-6-10-27)40(36)22-29-13-17-31(24-42)18-14-29/h1-18,32-35,41-44H,19-24H2/t32-,33-,34+,35+/m1/s1 -Q82 InChIKey InChI 1.03 VLCZFBGXHAKRLP-WDKGQIBQSA-N +Q82 SMILES ACDLabs 10.04 "N#C\N=C1\N(C(C(O)C(O)C(N1Cc2ccc(cc2)CO)Cc3ccccc3)Cc4ccccc4)Cc5ccc(cc5)CO" +Q82 SMILES_CANONICAL CACTVS 3.341 "OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc5ccc(CO)cc5)C2=NC#N)cc1" +Q82 SMILES CACTVS 3.341 "OCc1ccc(CN2[CH](Cc3ccccc3)[CH](O)[CH](O)[CH](Cc4ccccc4)N(Cc5ccc(CO)cc5)C2=NC#N)cc1" +Q82 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=NC#N)N2Cc3ccc(cc3)CO)Cc4ccc(cc4)CO)Cc5ccccc5)O)O" +Q82 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC2C(C(C(N(C(=NC#N)N2Cc3ccc(cc3)CO)Cc4ccc(cc4)CO)Cc5ccccc5)O)O" +Q82 InChI InChI 1.03 "InChI=1S/C36H38N4O4/c37-25-38-36-39(21-28-11-15-30(23-41)16-12-28)32(19-26-7-3-1-4-8-26)34(43)35(44)33(20-27-9-5-2-6-10-27)40(36)22-29-13-17-31(24-42)18-14-29/h1-18,32-35,41-44H,19-24H2/t32-,33-,34+,35+/m1/s1" +Q82 InChIKey InChI 1.03 VLCZFBGXHAKRLP-WDKGQIBQSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -Q82 acedrg 243 "dictionary generator" -Q82 acedrg_database 11 "data source" -Q82 rdkit 2017.03.2 "Chemoinformatics tool" -Q82 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +Q82 acedrg 326 "dictionary generator" +Q82 acedrg_database 12 "data source" +Q82 rdkit 2023.03.3 "Chemoinformatics tool" +Q82 servalcat 0.4.120 'optimization tool' diff --git a/q/Q9H.cif b/q/Q9H.cif index aa936d86e..7db9ac798 100644 --- a/q/Q9H.cif +++ b/q/Q9H.cif @@ -7,184 +7,265 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -Q9H Q9H (2~{R},3~{R},4~{S},5~{R})-2-[6-azanyl-8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-(2-azanylethylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol NON-POLYMER 75 44 . +Q9H Q9H "(2~{R},3~{R},4~{S},5~{R})-2-[6-azanyl-8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-(2-azanylethylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol" NON-POLYMER 75 44 . data_comp_Q9H loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -Q9H O3 O OH1 0 17.340 6.350 12.349 -Q9H C4 C CR56 0 14.957 6.478 6.668 -Q9H C5 C CR15 0 16.840 5.355 6.737 -Q9H O4 O OH1 0 16.816 8.116 16.435 -Q9H C6 C CR56 0 14.978 5.478 5.711 -Q9H N1 N NH1 0 13.749 4.410 3.914 -Q9H C7 C CH1 0 16.642 7.223 8.426 -Q9H C8 C CH1 0 15.541 8.513 10.022 -Q9H N2 N NRD6 0 12.810 6.209 5.084 -Q9H C9 C CH2 0 14.187 8.625 10.688 -Q9H O5 O OH1 0 19.041 9.625 16.545 -Q9H C10 C CH2 0 14.084 10.453 12.278 -Q9H O6 O OH1 0 16.179 10.730 9.247 -Q9H C11 C CSP 0 15.508 10.694 12.528 -Q9H C12 C CSP 0 16.590 11.214 12.799 -Q9H N3 N NRD6 0 13.949 7.344 6.889 -Q9H C13 C CR5 0 17.946 11.658 12.754 -Q9H O7 O OH1 0 18.165 9.107 8.389 -Q9H C14 C CR56 0 19.716 12.861 12.306 -Q9H C15 C CR6 0 20.685 13.799 11.884 -Q9H N4 N NR5 0 16.161 6.392 7.327 -Q9H N N NT2 0 10.922 3.730 1.618 -Q9H C C CH2 0 11.828 4.561 2.410 -Q9H O O O2 0 15.688 7.186 9.463 -Q9H C1 C CH2 0 12.507 3.769 3.514 -Q9H C16 C CR16 0 22.257 12.493 12.986 -Q9H C17 C CR56 0 20.158 11.788 13.062 -Q9H C18 C CH1 0 19.034 9.791 14.125 -Q9H C19 C CH1 0 17.711 7.881 14.187 -Q9H C2 C CR6 0 13.839 5.346 4.886 -Q9H C20 C CH2 0 16.702 7.125 13.355 -Q9H C21 C CH1 0 17.116 8.824 15.238 -Q9H C22 C CH1 0 18.220 9.877 15.423 -Q9H C23 C CH1 0 15.772 9.435 8.821 -Q9H C24 C CH1 0 16.862 8.689 8.040 -Q9H C3 C CR16 0 12.930 7.130 6.054 -Q9H N10 N NR5 0 19.041 11.034 13.343 -Q9H N5 N NRD5 0 16.174 4.779 5.768 -Q9H N6 N NRD5 0 18.340 12.769 12.122 -Q9H N7 N NH2 0 20.399 14.875 11.154 -Q9H N8 N NRD6 0 21.977 13.580 12.250 -Q9H N9 N NRD6 0 21.430 11.548 13.438 -Q9H O1 O O2 0 13.876 10.016 10.939 -Q9H O2 O O2 0 18.476 8.763 13.333 -Q9H H1 H H 0 16.750 5.928 11.909 -Q9H H2 H H 0 17.702 5.084 7.005 -Q9H H3 H H 0 16.441 8.650 16.981 -Q9H H4 H H 0 14.486 4.169 3.494 -Q9H H5 H H 0 17.493 6.853 8.756 -Q9H H6 H H 0 16.241 8.657 10.693 -Q9H H7 H H 0 14.191 8.113 11.525 -Q9H H8 H H 0 13.503 8.239 10.100 -Q9H H9 H H 0 19.319 8.822 16.519 -Q9H H10 H H 0 13.584 11.289 12.426 -Q9H H11 H H 0 13.746 9.779 12.912 -Q9H H12 H H 0 15.489 11.171 9.474 -Q9H H13 H H 0 18.249 9.933 8.211 -Q9H H14 H H 0 10.692 4.165 0.877 -Q9H H15 H H 0 10.178 3.582 2.079 -Q9H H17 H H 0 11.322 5.298 2.804 -Q9H H18 H H 0 12.506 4.945 1.821 -Q9H H19 H H 0 11.906 3.701 4.287 -Q9H H20 H H 0 12.698 2.861 3.195 -Q9H H21 H H 0 23.169 12.381 13.217 -Q9H H22 H H 0 19.968 9.547 14.355 -Q9H H23 H H 0 18.320 7.244 14.620 -Q9H H24 H H 0 16.179 6.533 13.937 -Q9H H25 H H 0 16.088 7.762 12.932 -Q9H H26 H H 0 16.294 9.248 14.882 -Q9H H27 H H 0 17.814 10.780 15.514 -Q9H H28 H H 0 14.944 9.500 8.280 -Q9H H29 H H 0 16.726 8.812 7.063 -Q9H H30 H H 0 12.190 7.708 6.159 -Q9H H31 H H 0 20.772 15.644 11.350 -Q9H H32 H H 0 19.840 14.808 10.481 +Q9H O3 O1 O OH1 0 -2.367 1.262 -2.272 +Q9H C4 C1 C CR56 0 5.178 0.838 -0.765 +Q9H C5 C2 C CR15 0 4.503 -0.164 1.062 +Q9H O4 O2 O OH1 0 -4.928 3.699 0.405 +Q9H C6 C3 C CR56 0 6.171 0.029 -0.245 +Q9H N1 N1 N NH1 0 8.412 -0.779 -0.527 +Q9H C7 C4 C CH1 0 2.812 1.383 -0.082 +Q9H C8 C5 C CH1 0 0.868 0.828 1.126 +Q9H N2 N2 N N20 0 7.494 0.730 -2.073 +Q9H C9 C6 C CH2 0 0.550 0.242 2.478 +Q9H O5 O3 O OH1 0 -7.241 2.266 0.229 +Q9H C10 C7 C CH2 0 -1.831 0.149 2.999 +Q9H O6 O4 O OH1 0 -0.278 -0.472 -0.607 +Q9H C11 C8 C CSP 0 -3.052 -0.446 2.453 +Q9H C12 C9 C CSP 0 -4.039 -0.936 1.989 +Q9H N3 N3 N N20 0 5.255 1.590 -1.877 +Q9H C13 C10 C CR5 0 -5.211 -1.528 1.445 +Q9H O7 O5 O OH1 0 1.149 1.508 -1.858 +Q9H C14 C11 C CR56 0 -6.794 -2.976 1.109 +Q9H C15 C12 C CR6 0 -7.688 -4.064 1.081 +Q9H N4 N4 N NH0 0 4.105 0.714 0.085 +Q9H N N5 N N32 0 10.701 1.232 -0.950 +Q9H C C13 C CH2 0 10.794 -0.185 -0.596 +Q9H O O6 O O2 0 2.156 1.477 1.181 +Q9H C1 C14 C CH2 0 9.677 -0.982 -1.224 +Q9H C16 C15 C CR16 0 -8.860 -2.890 -0.534 +Q9H C17 C16 C CR56 0 -7.050 -1.912 0.266 +Q9H C18 C17 C CH1 0 -5.936 0.285 -0.216 +Q9H C19 C18 C CH1 0 -4.241 1.747 -0.828 +Q9H C2 C19 C CR6 0 7.395 -0.013 -0.946 +Q9H C20 C20 C CH2 0 -2.743 1.818 -1.023 +Q9H C21 C21 C CH1 0 -4.782 2.286 0.500 +Q9H C22 C22 C CH1 0 -6.114 1.533 0.668 +Q9H C23 C23 C CH1 0 0.991 -0.156 -0.046 +Q9H C24 C24 C CH1 0 1.877 0.621 -1.030 +Q9H C3 C25 C CR16 0 6.445 1.467 -2.453 +Q9H N10 N6 N NH0 0 -6.046 -0.997 0.487 +Q9H N5 N7 N N20 0 5.731 -0.597 0.913 +Q9H N6 N8 N N20 0 -5.656 -2.722 1.831 +Q9H N7 N9 N NH2 0 -7.556 -5.152 1.841 +Q9H N8 N10 N N20 0 -8.736 -3.984 0.225 +Q9H N9 N11 N N20 0 -8.083 -1.813 -0.588 +Q9H O1 O7 O O2 0 -0.694 -0.493 2.424 +Q9H O2 O8 O O2 0 -4.648 0.364 -0.820 +Q9H H1 H1 H H 0 -1.527 1.314 -2.356 +Q9H H2 H2 H H 0 3.946 -0.424 1.776 +Q9H H3 H3 H H 0 -5.118 4.028 1.156 +Q9H H4 H4 H H 0 8.327 -1.208 0.235 +Q9H H5 H5 H H 0 2.966 2.318 -0.448 +Q9H H6 H6 H H 0 0.171 1.505 0.922 +Q9H H7 H7 H H 0 0.499 0.963 3.146 +Q9H H8 H8 H H 0 1.272 -0.366 2.747 +Q9H H9 H9 H H 0 -7.422 2.881 0.774 +Q9H H10 H10 H H 0 -1.819 1.111 2.798 +Q9H H11 H11 H H 0 -1.812 0.037 3.973 +Q9H H12 H12 H H 0 -0.699 -1.006 -0.111 +Q9H H13 H13 H H 0 1.637 1.806 -2.476 +Q9H H14 H14 H H 0 11.285 1.696 -0.481 +Q9H H15 H15 H H 0 10.892 1.360 -1.803 +Q9H H17 H17 H H 0 10.754 -0.277 0.379 +Q9H H18 H18 H H 0 11.658 -0.537 -0.897 +Q9H H19 H19 H H 0 9.908 -1.938 -1.193 +Q9H H20 H20 H H 0 9.586 -0.728 -2.170 +Q9H H21 H21 H H 0 -9.607 -2.882 -1.114 +Q9H H22 H22 H H 0 -6.625 0.313 -0.963 +Q9H H23 H23 H H 0 -4.680 2.218 -1.587 +Q9H H24 H24 H H 0 -2.452 2.753 -0.986 +Q9H H25 H25 H H 0 -2.293 1.328 -0.304 +Q9H H26 H26 H H 0 -4.172 2.060 1.249 +Q9H H27 H27 H H 0 -6.229 1.258 1.613 +Q9H H28 H28 H H 0 1.449 -0.992 0.238 +Q9H H29 H29 H H 0 2.403 -0.012 -1.583 +Q9H H30 H30 H H 0 6.569 1.972 -3.243 +Q9H H31 H31 H H 0 -8.142 -5.807 1.785 +Q9H H32 H32 H H 0 -6.880 -5.216 2.402 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +Q9H O3 O(CC[5]HH)(H) +Q9H C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +Q9H C5 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +Q9H O4 O(C[5]C[5]2H)(H) +Q9H C6 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +Q9H N1 N(C[6a]C[5a,6a]N[6a])(CCHH)(H) +Q9H C7 C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +Q9H C8 C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +Q9H N2 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +Q9H C9 C(C[5]C[5]O[5]H)(OC)(H)2 +Q9H O5 O(C[5]C[5]2H)(H) +Q9H C10 C(CC)(OC)(H)2 +Q9H O6 O(C[5]C[5]2H)(H) +Q9H C11 C(CC[5a])(CHHO) +Q9H C12 C(C[5a]N[5a]2)(CC) +Q9H N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +Q9H C13 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(CC){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +Q9H O7 O(C[5]C[5]2H)(H) +Q9H C14 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>} +Q9H C15 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +Q9H N4 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +Q9H N N(CCHH)(H)2 +Q9H C C(CHHN)(NHH)(H)2 +Q9H O O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +Q9H C1 C(NC[6a]H)(CHHN)(H)2 +Q9H C16 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +Q9H C17 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<2>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,2|H<1>} +Q9H C18 C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<2>,1|C<3>,1|C<4>,1|O<2>,2|H<1>,2|N<2>} +Q9H C19 C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +Q9H C2 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NCH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +Q9H C20 C(C[5]C[5]O[5]H)(OH)(H)2 +Q9H C21 C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +Q9H C22 C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +Q9H C23 C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +Q9H C24 C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +Q9H C3 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +Q9H N10 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]C){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +Q9H N5 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +Q9H N6 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<4>,1|N<3>,2|N<2>} +Q9H N7 N(C[6a]C[5a,6a]N[6a])(H)2 +Q9H N8 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +Q9H N9 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +Q9H O1 O(CC[5]HH)(CCHH) +Q9H O2 O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +Q9H H1 H(OC) +Q9H H2 H(C[5a]N[5a]2) +Q9H H3 H(OC[5]) +Q9H H4 H(NC[6a]C) +Q9H H5 H(C[5]N[5a]C[5]O[5]) +Q9H H6 H(C[5]C[5]O[5]C) +Q9H H7 H(CC[5]HO) +Q9H H8 H(CC[5]HO) +Q9H H9 H(OC[5]) +Q9H H10 H(CCHO) +Q9H H11 H(CCHO) +Q9H H12 H(OC[5]) +Q9H H13 H(OC[5]) +Q9H H14 H(NCH) +Q9H H15 H(NCH) +Q9H H17 H(CCHN) +Q9H H18 H(CCHN) +Q9H H19 H(CCHN) +Q9H H20 H(CCHN) +Q9H H21 H(C[6a]N[6a]2) +Q9H H22 H(C[5]N[5a]C[5]O[5]) +Q9H H23 H(C[5]C[5]O[5]C) +Q9H H24 H(CC[5]HO) +Q9H H25 H(CC[5]HO) +Q9H H26 H(C[5]C[5]2O) +Q9H H27 H(C[5]C[5]2O) +Q9H H28 H(C[5]C[5]2O) +Q9H H29 H(C[5]C[5]2O) +Q9H H30 H(C[6a]N[6a]2) +Q9H H31 H(NC[6a]H) +Q9H H32 H(NC[6a]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -Q9H N C SINGLE n 1.461 0.0200 1.461 0.0200 -Q9H C C1 SINGLE n 1.517 0.0145 1.517 0.0145 -Q9H N1 C1 SINGLE n 1.451 0.0113 1.451 0.0113 -Q9H N1 C2 SINGLE n 1.346 0.0181 1.346 0.0181 -Q9H N2 C2 SINGLE y 1.353 0.0100 1.353 0.0100 -Q9H N2 C3 DOUBLE y 1.339 0.0100 1.339 0.0100 -Q9H C6 C2 DOUBLE y 1.409 0.0100 1.409 0.0100 -Q9H N3 C3 SINGLE y 1.330 0.0100 1.330 0.0100 -Q9H C4 C6 SINGLE y 1.381 0.0100 1.381 0.0100 -Q9H C6 N5 SINGLE y 1.388 0.0100 1.388 0.0100 -Q9H C4 N3 DOUBLE y 1.343 0.0100 1.343 0.0100 -Q9H C4 N4 SINGLE y 1.374 0.0101 1.374 0.0101 -Q9H C5 N5 DOUBLE y 1.310 0.0100 1.310 0.0100 -Q9H O7 C24 SINGLE n 1.411 0.0100 1.411 0.0100 -Q9H C23 C24 SINGLE n 1.531 0.0100 1.531 0.0100 -Q9H C7 C24 SINGLE n 1.525 0.0100 1.525 0.0100 -Q9H C5 N4 SINGLE y 1.372 0.0100 1.372 0.0100 -Q9H C7 N4 SINGLE n 1.458 0.0100 1.458 0.0100 -Q9H O6 C23 SINGLE n 1.422 0.0100 1.422 0.0100 -Q9H C8 C23 SINGLE n 1.535 0.0100 1.535 0.0100 -Q9H C7 O SINGLE n 1.409 0.0100 1.409 0.0100 -Q9H C8 O SINGLE n 1.451 0.0100 1.451 0.0100 -Q9H C8 C9 SINGLE n 1.511 0.0128 1.511 0.0128 -Q9H C9 O1 SINGLE n 1.430 0.0192 1.430 0.0192 -Q9H C15 N7 SINGLE n 1.330 0.0100 1.330 0.0100 -Q9H C10 O1 SINGLE n 1.418 0.0110 1.418 0.0110 -Q9H C15 N8 DOUBLE y 1.354 0.0100 1.354 0.0100 -Q9H C14 C15 SINGLE y 1.409 0.0100 1.409 0.0100 -Q9H C16 N8 SINGLE y 1.339 0.0100 1.339 0.0100 -Q9H C14 N6 SINGLE y 1.391 0.0100 1.391 0.0100 -Q9H C13 N6 DOUBLE y 1.333 0.0200 1.333 0.0200 -Q9H C14 C17 DOUBLE y 1.383 0.0100 1.383 0.0100 -Q9H O3 C20 SINGLE n 1.421 0.0131 1.421 0.0131 +Q9H N C SINGLE n 1.460 0.0200 1.460 0.0200 +Q9H C C1 SINGLE n 1.508 0.0100 1.508 0.0100 +Q9H N1 C1 SINGLE n 1.454 0.0100 1.454 0.0100 +Q9H N1 C2 SINGLE n 1.333 0.0100 1.333 0.0100 +Q9H N2 C2 SINGLE y 1.351 0.0100 1.351 0.0100 +Q9H N2 C3 DOUBLE y 1.338 0.0100 1.338 0.0100 +Q9H C6 C2 DOUBLE y 1.409 0.0100 1.409 0.0100 +Q9H N3 C3 SINGLE y 1.329 0.0100 1.329 0.0100 +Q9H C4 C6 SINGLE y 1.382 0.0100 1.382 0.0100 +Q9H C6 N5 SINGLE y 1.388 0.0100 1.388 0.0100 +Q9H C4 N3 DOUBLE y 1.344 0.0100 1.344 0.0100 +Q9H C4 N4 SINGLE y 1.374 0.0101 1.374 0.0101 +Q9H C5 N5 DOUBLE y 1.311 0.0100 1.311 0.0100 +Q9H O7 C24 SINGLE n 1.412 0.0100 1.412 0.0100 +Q9H C23 C24 SINGLE n 1.532 0.0103 1.532 0.0103 +Q9H C7 C24 SINGLE n 1.528 0.0100 1.528 0.0100 +Q9H C5 N4 SINGLE y 1.371 0.0100 1.371 0.0100 +Q9H C7 N4 SINGLE n 1.462 0.0102 1.462 0.0102 +Q9H O6 C23 SINGLE n 1.422 0.0100 1.422 0.0100 +Q9H C8 C23 SINGLE n 1.532 0.0100 1.532 0.0100 +Q9H C7 O SINGLE n 1.423 0.0100 1.423 0.0100 +Q9H C8 O SINGLE n 1.444 0.0100 1.444 0.0100 +Q9H C8 C9 SINGLE n 1.503 0.0100 1.503 0.0100 +Q9H C9 O1 SINGLE n 1.421 0.0171 1.421 0.0171 +Q9H C15 N7 SINGLE n 1.332 0.0107 1.332 0.0107 +Q9H C10 O1 SINGLE n 1.419 0.0113 1.419 0.0113 +Q9H C15 N8 DOUBLE y 1.355 0.0106 1.355 0.0106 +Q9H C14 C15 SINGLE y 1.408 0.0100 1.408 0.0100 +Q9H C16 N8 SINGLE y 1.338 0.0100 1.338 0.0100 +Q9H C14 N6 SINGLE y 1.381 0.0200 1.381 0.0200 +Q9H C13 N6 DOUBLE y 1.331 0.0146 1.331 0.0146 +Q9H C14 C17 DOUBLE y 1.383 0.0118 1.383 0.0118 +Q9H O3 C20 SINGLE n 1.418 0.0110 1.418 0.0110 Q9H C10 C11 SINGLE n 1.464 0.0100 1.464 0.0100 -Q9H C16 N9 DOUBLE y 1.330 0.0100 1.330 0.0100 -Q9H C12 C13 SINGLE n 1.425 0.0114 1.425 0.0114 -Q9H C13 N10 SINGLE y 1.370 0.0200 1.370 0.0200 -Q9H C11 C12 TRIPLE n 1.192 0.0100 1.192 0.0100 -Q9H C17 N9 SINGLE y 1.341 0.0100 1.341 0.0100 +Q9H C16 N9 DOUBLE y 1.329 0.0100 1.329 0.0100 +Q9H C12 C13 SINGLE n 1.421 0.0100 1.421 0.0100 +Q9H C13 N10 SINGLE y 1.371 0.0100 1.371 0.0100 +Q9H C11 C12 TRIPLE n 1.196 0.0100 1.196 0.0100 +Q9H C17 N9 SINGLE y 1.343 0.0114 1.343 0.0114 Q9H C17 N10 SINGLE y 1.373 0.0100 1.373 0.0100 -Q9H C18 O2 SINGLE n 1.412 0.0100 1.412 0.0100 -Q9H C19 O2 SINGLE n 1.451 0.0100 1.451 0.0100 -Q9H C18 N10 SINGLE n 1.459 0.0149 1.459 0.0149 -Q9H C19 C20 SINGLE n 1.511 0.0177 1.511 0.0177 -Q9H C18 C22 SINGLE n 1.527 0.0100 1.527 0.0100 -Q9H C19 C21 SINGLE n 1.535 0.0100 1.535 0.0100 -Q9H C21 C22 SINGLE n 1.531 0.0100 1.531 0.0100 -Q9H O5 C22 SINGLE n 1.411 0.0100 1.411 0.0100 -Q9H O4 C21 SINGLE n 1.422 0.0100 1.422 0.0100 -Q9H O3 H1 SINGLE n 0.970 0.0120 0.848 0.0200 -Q9H C5 H2 SINGLE n 1.082 0.0130 0.942 0.0170 -Q9H O4 H3 SINGLE n 0.970 0.0120 0.849 0.0200 -Q9H N1 H4 SINGLE n 1.016 0.0100 0.880 0.0200 -Q9H C7 H5 SINGLE n 1.089 0.0100 0.984 0.0200 -Q9H C8 H6 SINGLE n 1.089 0.0100 0.981 0.0200 -Q9H C9 H7 SINGLE n 1.089 0.0100 0.981 0.0200 -Q9H C9 H8 SINGLE n 1.089 0.0100 0.981 0.0200 -Q9H O5 H9 SINGLE n 0.970 0.0120 0.849 0.0200 -Q9H C10 H10 SINGLE n 1.089 0.0100 0.985 0.0100 -Q9H C10 H11 SINGLE n 1.089 0.0100 0.985 0.0100 -Q9H O6 H12 SINGLE n 0.970 0.0120 0.849 0.0200 -Q9H O7 H13 SINGLE n 0.970 0.0120 0.849 0.0200 -Q9H N H14 SINGLE n 1.036 0.0160 0.888 0.0200 -Q9H N H15 SINGLE n 1.036 0.0160 0.888 0.0200 -Q9H C H17 SINGLE n 1.089 0.0100 0.976 0.0131 -Q9H C H18 SINGLE n 1.089 0.0100 0.976 0.0131 -Q9H C1 H19 SINGLE n 1.089 0.0100 0.981 0.0128 -Q9H C1 H20 SINGLE n 1.089 0.0100 0.981 0.0128 -Q9H C16 H21 SINGLE n 1.082 0.0130 0.945 0.0200 -Q9H C18 H22 SINGLE n 1.089 0.0100 0.993 0.0200 -Q9H C19 H23 SINGLE n 1.089 0.0100 0.981 0.0200 -Q9H C20 H24 SINGLE n 1.089 0.0100 0.981 0.0200 -Q9H C20 H25 SINGLE n 1.089 0.0100 0.981 0.0200 -Q9H C21 H26 SINGLE n 1.089 0.0100 0.992 0.0200 -Q9H C22 H27 SINGLE n 1.089 0.0100 0.994 0.0200 -Q9H C23 H28 SINGLE n 1.089 0.0100 0.992 0.0200 -Q9H C24 H29 SINGLE n 1.089 0.0100 0.994 0.0200 -Q9H C3 H30 SINGLE n 1.082 0.0130 0.945 0.0200 -Q9H N7 H31 SINGLE n 1.016 0.0100 0.877 0.0200 -Q9H N7 H32 SINGLE n 1.016 0.0100 0.877 0.0200 +Q9H C18 O2 SINGLE n 1.423 0.0100 1.423 0.0100 +Q9H C19 O2 SINGLE n 1.444 0.0100 1.444 0.0100 +Q9H C18 N10 SINGLE n 1.457 0.0116 1.457 0.0116 +Q9H C19 C20 SINGLE n 1.511 0.0100 1.511 0.0100 +Q9H C18 C22 SINGLE n 1.530 0.0107 1.530 0.0107 +Q9H C19 C21 SINGLE n 1.532 0.0100 1.532 0.0100 +Q9H C21 C22 SINGLE n 1.532 0.0103 1.532 0.0103 +Q9H O5 C22 SINGLE n 1.412 0.0100 1.412 0.0100 +Q9H O4 C21 SINGLE n 1.422 0.0100 1.422 0.0100 +Q9H O3 H1 SINGLE n 0.972 0.0180 0.846 0.0200 +Q9H C5 H2 SINGLE n 1.085 0.0150 0.942 0.0168 +Q9H O4 H3 SINGLE n 0.972 0.0180 0.839 0.0200 +Q9H N1 H4 SINGLE n 1.013 0.0120 0.877 0.0200 +Q9H C7 H5 SINGLE n 1.092 0.0100 1.016 0.0200 +Q9H C8 H6 SINGLE n 1.092 0.0100 0.990 0.0200 +Q9H C9 H7 SINGLE n 1.092 0.0100 0.981 0.0200 +Q9H C9 H8 SINGLE n 1.092 0.0100 0.981 0.0200 +Q9H O5 H9 SINGLE n 0.972 0.0180 0.839 0.0200 +Q9H C10 H10 SINGLE n 1.092 0.0100 0.980 0.0185 +Q9H C10 H11 SINGLE n 1.092 0.0100 0.980 0.0185 +Q9H O6 H12 SINGLE n 0.972 0.0180 0.839 0.0200 +Q9H O7 H13 SINGLE n 0.972 0.0180 0.839 0.0200 +Q9H N H14 SINGLE n 1.018 0.0520 0.881 0.0200 +Q9H N H15 SINGLE n 1.018 0.0520 0.881 0.0200 +Q9H C H17 SINGLE n 1.092 0.0100 0.980 0.0200 +Q9H C H18 SINGLE n 1.092 0.0100 0.980 0.0200 +Q9H C1 H19 SINGLE n 1.092 0.0100 0.984 0.0102 +Q9H C1 H20 SINGLE n 1.092 0.0100 0.984 0.0102 +Q9H C16 H21 SINGLE n 1.085 0.0150 0.946 0.0200 +Q9H C18 H22 SINGLE n 1.092 0.0100 1.016 0.0200 +Q9H C19 H23 SINGLE n 1.092 0.0100 0.990 0.0200 +Q9H C20 H24 SINGLE n 1.092 0.0100 0.979 0.0200 +Q9H C20 H25 SINGLE n 1.092 0.0100 0.979 0.0200 +Q9H C21 H26 SINGLE n 1.092 0.0100 0.991 0.0200 +Q9H C22 H27 SINGLE n 1.092 0.0100 0.991 0.0200 +Q9H C23 H28 SINGLE n 1.092 0.0100 0.991 0.0200 +Q9H C24 H29 SINGLE n 1.092 0.0100 0.991 0.0200 +Q9H C3 H30 SINGLE n 1.085 0.0150 0.946 0.0200 +Q9H N7 H31 SINGLE n 1.013 0.0120 0.880 0.0200 +Q9H N7 H32 SINGLE n 1.013 0.0120 0.880 0.0200 loop_ _chem_comp_angle.comp_id @@ -193,145 +274,145 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -Q9H C20 O3 H1 109.007 3.00 -Q9H C6 C4 N3 126.332 1.50 -Q9H C6 C4 N4 105.616 1.50 -Q9H N3 C4 N4 128.052 1.50 -Q9H N5 C5 N4 113.469 1.50 -Q9H N5 C5 H2 123.326 1.50 -Q9H N4 C5 H2 123.206 1.50 -Q9H C21 O4 H3 108.744 3.00 -Q9H C2 C6 C4 117.450 1.50 -Q9H C2 C6 N5 132.067 1.50 -Q9H C4 C6 N5 110.483 1.50 -Q9H C1 N1 C2 123.394 1.50 -Q9H C1 N1 H4 117.995 2.37 -Q9H C2 N1 H4 118.611 1.50 -Q9H C24 C7 N4 113.824 1.50 -Q9H C24 C7 O 106.047 1.50 -Q9H C24 C7 H5 109.015 1.50 -Q9H N4 C7 O 108.477 1.50 -Q9H N4 C7 H5 109.561 1.50 -Q9H O C7 H5 109.807 1.50 -Q9H C23 C8 O 105.388 1.50 -Q9H C23 C8 C9 114.866 1.63 -Q9H C23 C8 H6 109.363 1.86 -Q9H O C8 C9 108.773 1.50 -Q9H O C8 H6 108.947 1.50 -Q9H C9 C8 H6 108.581 1.56 -Q9H C2 N2 C3 118.291 1.50 -Q9H C8 C9 O1 108.695 2.96 -Q9H C8 C9 H7 109.808 1.50 -Q9H C8 C9 H8 109.808 1.50 -Q9H O1 C9 H7 109.925 1.50 -Q9H O1 C9 H8 109.925 1.50 -Q9H H7 C9 H8 108.460 1.50 -Q9H C22 O5 H9 109.103 2.13 -Q9H O1 C10 C11 109.984 1.89 -Q9H O1 C10 H10 109.361 1.50 -Q9H O1 C10 H11 109.361 1.50 -Q9H C11 C10 H10 109.370 1.50 -Q9H C11 C10 H11 109.370 1.50 -Q9H H10 C10 H11 108.277 1.50 -Q9H C23 O6 H12 108.744 3.00 +Q9H C20 O3 H1 109.004 3.00 +Q9H C6 C4 N3 126.456 1.50 +Q9H C6 C4 N4 105.797 1.50 +Q9H N3 C4 N4 127.747 1.50 +Q9H N5 C5 N4 113.692 1.50 +Q9H N5 C5 H2 123.359 1.50 +Q9H N4 C5 H2 122.949 1.50 +Q9H C21 O4 H3 109.389 3.00 +Q9H C2 C6 C4 116.376 1.50 +Q9H C2 C6 N5 132.978 1.50 +Q9H C4 C6 N5 110.646 1.50 +Q9H C1 N1 C2 123.091 1.50 +Q9H C1 N1 H4 118.102 3.00 +Q9H C2 N1 H4 118.808 1.50 +Q9H C24 C7 N4 113.380 2.77 +Q9H C24 C7 O 106.114 1.65 +Q9H C24 C7 H5 109.222 1.50 +Q9H N4 C7 O 108.577 1.50 +Q9H N4 C7 H5 109.411 1.50 +Q9H O C7 H5 109.833 2.53 +Q9H C23 C8 O 105.318 1.50 +Q9H C23 C8 C9 115.774 1.50 +Q9H C23 C8 H6 109.322 2.54 +Q9H O C8 C9 108.805 1.68 +Q9H O C8 H6 109.120 1.50 +Q9H C9 C8 H6 108.550 2.60 +Q9H C2 N2 C3 118.618 1.50 +Q9H C8 C9 O1 108.618 3.00 +Q9H C8 C9 H7 109.827 1.50 +Q9H C8 C9 H8 109.827 1.50 +Q9H O1 C9 H7 109.762 1.50 +Q9H O1 C9 H8 109.762 1.50 +Q9H H7 C9 H8 108.474 1.50 +Q9H C22 O5 H9 109.217 3.00 +Q9H O1 C10 C11 111.828 3.00 +Q9H O1 C10 H10 109.418 1.50 +Q9H O1 C10 H11 109.418 1.50 +Q9H C11 C10 H10 109.833 1.50 +Q9H C11 C10 H11 109.833 1.50 +Q9H H10 C10 H11 108.267 1.56 +Q9H C23 O6 H12 109.389 3.00 Q9H C10 C11 C12 180.000 3.00 -Q9H C13 C12 C11 177.524 1.50 -Q9H C3 N3 C4 110.824 1.50 -Q9H N6 C13 C12 124.909 1.64 -Q9H N6 C13 N10 109.076 1.88 -Q9H C12 C13 N10 126.016 1.50 -Q9H C24 O7 H13 109.103 2.13 -Q9H C15 C14 N6 132.672 1.50 -Q9H C15 C14 C17 117.267 1.50 -Q9H N6 C14 C17 110.061 1.50 -Q9H N7 C15 N8 118.799 1.50 -Q9H N7 C15 C14 123.792 1.50 -Q9H N8 C15 C14 117.409 1.50 -Q9H C4 N4 C5 105.693 1.50 -Q9H C4 N4 C7 127.459 1.80 -Q9H C5 N4 C7 126.848 1.91 -Q9H C N H14 109.540 3.00 -Q9H C N H15 109.540 3.00 -Q9H H14 N H15 107.243 3.00 -Q9H N C C1 111.320 2.66 -Q9H N C H17 108.883 1.50 -Q9H N C H18 108.883 1.50 -Q9H C1 C H17 109.201 1.50 -Q9H C1 C H18 109.201 1.50 -Q9H H17 C H18 107.734 1.50 -Q9H C7 O C8 109.903 1.50 -Q9H C C1 N1 110.288 1.90 -Q9H C C1 H19 109.260 1.50 -Q9H C C1 H20 109.260 1.50 -Q9H N1 C1 H19 109.157 1.50 -Q9H N1 C1 H20 109.157 1.50 -Q9H H19 C1 H20 108.000 1.50 -Q9H N8 C16 N9 129.332 1.50 -Q9H N8 C16 H21 115.313 1.50 -Q9H N9 C16 H21 115.355 1.50 -Q9H C14 C17 N9 126.489 1.50 -Q9H C14 C17 N10 106.481 1.50 -Q9H N9 C17 N10 127.030 1.50 -Q9H O2 C18 N10 108.583 1.50 -Q9H O2 C18 C22 106.047 1.50 -Q9H O2 C18 H22 109.807 1.50 -Q9H N10 C18 C22 113.659 1.50 -Q9H N10 C18 H22 109.361 1.50 -Q9H C22 C18 H22 109.015 1.50 -Q9H O2 C19 C20 109.170 1.50 -Q9H O2 C19 C21 105.388 1.50 -Q9H O2 C19 H23 108.947 1.50 -Q9H C20 C19 C21 114.598 1.97 -Q9H C20 C19 H23 109.037 1.87 -Q9H C21 C19 H23 109.363 1.86 -Q9H N1 C2 N2 119.256 1.50 -Q9H N1 C2 C6 122.816 1.50 -Q9H N2 C2 C6 117.928 1.50 -Q9H O3 C20 C19 111.279 1.98 -Q9H O3 C20 H24 109.280 1.50 -Q9H O3 C20 H25 109.280 1.50 -Q9H C19 C20 H24 109.326 2.00 -Q9H C19 C20 H25 109.326 2.00 -Q9H H24 C20 H25 108.248 2.26 -Q9H C19 C21 C22 102.602 1.50 -Q9H C19 C21 O4 111.281 2.46 -Q9H C19 C21 H26 110.452 2.54 -Q9H C22 C21 O4 111.581 2.83 -Q9H C22 C21 H26 110.504 1.75 -Q9H O4 C21 H26 110.380 1.67 -Q9H C18 C22 C21 101.239 1.50 -Q9H C18 C22 O5 111.715 2.69 -Q9H C18 C22 H27 110.636 1.70 -Q9H C21 C22 O5 112.782 2.45 -Q9H C21 C22 H27 110.596 1.51 -Q9H O5 C22 H27 110.448 1.97 -Q9H C24 C23 O6 111.581 2.83 -Q9H C24 C23 C8 102.602 1.50 -Q9H C24 C23 H28 110.504 1.75 -Q9H O6 C23 C8 111.281 2.46 -Q9H O6 C23 H28 110.380 1.67 -Q9H C8 C23 H28 110.452 2.54 -Q9H O7 C24 C23 112.782 2.45 -Q9H O7 C24 C7 111.715 2.69 -Q9H O7 C24 H29 110.448 1.97 -Q9H C23 C24 C7 101.239 1.50 -Q9H C23 C24 H29 110.596 1.51 -Q9H C7 C24 H29 110.636 1.70 -Q9H N2 C3 N3 129.179 1.50 -Q9H N2 C3 H30 115.387 1.50 -Q9H N3 C3 H30 115.430 1.50 -Q9H C13 N10 C17 108.085 1.55 -Q9H C13 N10 C18 126.265 2.24 -Q9H C17 N10 C18 125.650 2.04 -Q9H C6 N5 C5 104.739 1.50 -Q9H C14 N6 C13 106.297 1.50 -Q9H C15 N7 H31 119.723 1.50 -Q9H C15 N7 H32 119.723 1.50 -Q9H H31 N7 H32 120.554 1.88 -Q9H C15 N8 C16 118.521 1.50 -Q9H C16 N9 C17 110.982 1.50 -Q9H C9 O1 C10 112.659 1.50 -Q9H C18 O2 C19 109.903 1.50 +Q9H C13 C12 C11 180.000 3.00 +Q9H C3 N3 C4 111.202 1.50 +Q9H N6 C13 C12 126.375 3.00 +Q9H N6 C13 N10 108.871 3.00 +Q9H C12 C13 N10 124.754 3.00 +Q9H C24 O7 H13 109.217 3.00 +Q9H C15 C14 N6 132.763 1.50 +Q9H C15 C14 C17 117.356 1.50 +Q9H N6 C14 C17 109.881 1.50 +Q9H N7 C15 N8 118.852 1.50 +Q9H N7 C15 C14 123.773 1.50 +Q9H N8 C15 C14 117.375 1.50 +Q9H C4 N4 C5 105.958 1.50 +Q9H C4 N4 C7 126.969 2.94 +Q9H C5 N4 C7 127.072 3.00 +Q9H C N H14 110.354 3.00 +Q9H C N H15 110.354 3.00 +Q9H H14 N H15 108.079 3.00 +Q9H N C C1 110.699 1.50 +Q9H N C H17 109.017 2.84 +Q9H N C H18 109.017 2.84 +Q9H C1 C H17 109.482 1.50 +Q9H C1 C H18 109.482 1.50 +Q9H H17 C H18 107.773 2.83 +Q9H C7 O C8 109.502 2.85 +Q9H C C1 N1 111.393 3.00 +Q9H C C1 H19 109.441 1.50 +Q9H C C1 H20 109.441 1.50 +Q9H N1 C1 H19 109.195 1.50 +Q9H N1 C1 H20 109.195 1.50 +Q9H H19 C1 H20 108.018 1.50 +Q9H N8 C16 N9 129.210 1.50 +Q9H N8 C16 H21 115.363 1.50 +Q9H N9 C16 H21 115.427 1.50 +Q9H C14 C17 N9 126.355 1.50 +Q9H C14 C17 N10 106.299 1.50 +Q9H N9 C17 N10 127.346 2.27 +Q9H O2 C18 N10 108.593 1.50 +Q9H O2 C18 C22 106.114 1.65 +Q9H O2 C18 H22 109.833 2.53 +Q9H N10 C18 C22 113.836 2.21 +Q9H N10 C18 H22 109.130 1.50 +Q9H C22 C18 H22 109.222 1.50 +Q9H O2 C19 C20 109.116 1.52 +Q9H O2 C19 C21 105.318 1.50 +Q9H O2 C19 H23 109.120 1.50 +Q9H C20 C19 C21 114.808 2.08 +Q9H C20 C19 H23 108.980 1.50 +Q9H C21 C19 H23 109.322 2.54 +Q9H N1 C2 N2 119.606 1.50 +Q9H N1 C2 C6 122.355 1.50 +Q9H N2 C2 C6 118.039 1.50 +Q9H O3 C20 C19 111.425 3.00 +Q9H O3 C20 H24 109.289 1.50 +Q9H O3 C20 H25 109.289 1.50 +Q9H C19 C20 H24 109.295 2.17 +Q9H C19 C20 H25 109.295 2.17 +Q9H H24 C20 H25 108.243 3.00 +Q9H C19 C21 C22 102.593 1.50 +Q9H C19 C21 O4 110.713 3.00 +Q9H C19 C21 H26 110.577 3.00 +Q9H C22 C21 O4 111.671 3.00 +Q9H C22 C21 H26 110.454 1.85 +Q9H O4 C21 H26 110.541 2.08 +Q9H C18 C22 C21 101.406 1.50 +Q9H C18 C22 O5 110.814 3.00 +Q9H C18 C22 H27 110.342 1.91 +Q9H C21 C22 O5 112.677 3.00 +Q9H C21 C22 H27 110.788 1.91 +Q9H O5 C22 H27 110.904 1.50 +Q9H C24 C23 O6 111.671 3.00 +Q9H C24 C23 C8 102.593 1.50 +Q9H C24 C23 H28 110.454 1.85 +Q9H O6 C23 C8 110.713 3.00 +Q9H O6 C23 H28 110.541 2.08 +Q9H C8 C23 H28 110.577 3.00 +Q9H O7 C24 C23 112.677 3.00 +Q9H O7 C24 C7 110.814 3.00 +Q9H O7 C24 H29 110.904 1.50 +Q9H C23 C24 C7 101.406 1.50 +Q9H C23 C24 H29 110.788 1.91 +Q9H C7 C24 H29 110.342 1.91 +Q9H N2 C3 N3 129.311 1.50 +Q9H N2 C3 H30 115.313 1.50 +Q9H N3 C3 H30 115.376 1.50 +Q9H C13 N10 C17 107.959 2.57 +Q9H C13 N10 C18 126.303 3.00 +Q9H C17 N10 C18 125.738 3.00 +Q9H C6 N5 C5 103.906 1.50 +Q9H C14 N6 C13 106.990 3.00 +Q9H C15 N7 H31 119.818 3.00 +Q9H C15 N7 H32 119.818 3.00 +Q9H H31 N7 H32 120.363 3.00 +Q9H C15 N8 C16 118.603 1.50 +Q9H C16 N9 C17 111.101 1.50 +Q9H C9 O1 C10 112.148 1.50 +Q9H C18 O2 C19 109.502 2.85 loop_ _chem_comp_tor.comp_id @@ -343,55 +424,52 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -Q9H sp3_sp3_94 C19 C20 O3 H1 180.000 10.0 3 -Q9H sp3_sp3_118 C18 C22 O5 H9 180.000 10.0 3 -Q9H sp3_sp3_97 C12 C11 C10 O1 180.000 10.0 3 -Q9H sp3_sp3_91 C11 C10 O1 C9 180.000 10.0 3 -Q9H sp3_sp3_73 C24 C23 O6 H12 180.000 10.0 3 -Q9H other_tor_3 C10 C11 C12 C13 180.000 10.0 1 -Q9H other_tor_1 C11 C12 C13 N6 90.000 10.0 1 -Q9H const_37 N2 C3 N3 C4 0.000 10.0 2 -Q9H const_55 C12 C13 N10 C17 180.000 10.0 2 -Q9H const_sp2_sp2_2 C12 C13 N6 C14 180.000 5.0 2 -Q9H sp3_sp3_70 C23 C24 O7 H13 180.000 10.0 3 -Q9H const_16 N6 C14 C15 N7 0.000 10.0 2 -Q9H const_sp2_sp2_5 C15 C14 C17 N9 0.000 5.0 2 -Q9H const_sp2_sp2_4 C15 C14 N6 C13 180.000 5.0 2 -Q9H sp2_sp2_7 N8 C15 N7 H31 0.000 5.0 2 -Q9H const_18 N7 C15 N8 C16 180.000 10.0 2 -Q9H const_47 C6 C4 N3 C3 0.000 10.0 2 -Q9H const_49 C6 C4 N4 C5 0.000 10.0 2 -Q9H const_25 N3 C4 C6 C2 0.000 10.0 2 -Q9H sp3_sp3_55 C1 C N H14 180.000 10.0 3 -Q9H sp3_sp3_61 N C C1 N1 180.000 10.0 3 -Q9H const_19 N9 C16 N8 C15 0.000 10.0 2 -Q9H const_21 N8 C16 N9 C17 0.000 10.0 2 -Q9H const_sp2_sp2_9 C14 C17 N10 C13 0.000 5.0 2 -Q9H const_23 C14 C17 N9 C16 0.000 10.0 2 -Q9H sp3_sp3_110 O2 C18 C22 O5 -60.000 10.0 3 -Q9H sp2_sp3_13 C13 N10 C18 O2 150.000 10.0 6 -Q9H sp3_sp3_2 N10 C18 O2 C19 -60.000 10.0 3 -Q9H sp3_sp3_100 O2 C19 C20 O3 180.000 10.0 3 -Q9H sp3_sp3_11 C20 C19 C21 O4 60.000 10.0 3 -Q9H sp3_sp3_5 C20 C19 O2 C18 180.000 10.0 3 -Q9H const_43 N5 C5 N4 C4 0.000 10.0 2 -Q9H const_41 N4 C5 N5 C6 0.000 10.0 2 -Q9H sp3_sp3_20 O4 C21 C22 O5 -60.000 10.0 3 -Q9H sp3_sp3_38 O6 C23 C24 O7 -60.000 10.0 3 -Q9H sp3_sp3_121 C19 C21 O4 H3 180.000 10.0 3 -Q9H const_31 N1 C2 C6 C4 180.000 10.0 2 -Q9H const_40 C2 C6 N5 C5 180.000 10.0 2 -Q9H sp2_sp3_2 C2 N1 C1 C 120.000 10.0 6 -Q9H sp2_sp2_3 N2 C2 N1 C1 0.000 5.0 2 -Q9H sp2_sp3_7 C4 N4 C7 C24 150.000 10.0 6 -Q9H sp3_sp3_76 C24 C7 O C8 180.000 10.0 3 -Q9H sp3_sp3_29 O7 C24 C7 N4 60.000 10.0 3 -Q9H sp3_sp3_53 C9 C8 O C7 180.000 10.0 3 -Q9H sp3_sp3_47 O6 C23 C8 C9 60.000 10.0 3 -Q9H sp3_sp3_79 C23 C8 C9 O1 180.000 10.0 3 -Q9H const_34 N1 C2 N2 C3 180.000 10.0 2 -Q9H const_35 N3 C3 N2 C2 0.000 10.0 2 -Q9H sp3_sp3_88 C8 C9 O1 C10 180.000 10.0 3 +Q9H sp3_sp3_1 C19 C20 O3 H1 180.000 10.0 3 +Q9H sp3_sp3_2 C18 C22 O5 H9 180.000 10.0 3 +Q9H sp3_sp3_3 C11 C10 O1 C9 180.000 10.0 3 +Q9H sp3_sp3_4 C24 C23 O6 H12 180.000 10.0 3 +Q9H const_0 N2 C3 N3 C4 0.000 0.0 1 +Q9H const_1 C12 C13 N10 C17 180.000 0.0 1 +Q9H const_2 C12 C13 N6 C14 180.000 0.0 1 +Q9H sp3_sp3_5 C23 C24 O7 H13 180.000 10.0 3 +Q9H const_3 N6 C14 C15 N7 0.000 0.0 1 +Q9H const_4 C15 C14 C17 N9 0.000 0.0 1 +Q9H const_5 C15 C14 N6 C13 180.000 0.0 1 +Q9H sp2_sp2_1 N8 C15 N7 H31 0.000 5.0 2 +Q9H const_6 N7 C15 N8 C16 180.000 0.0 1 +Q9H const_7 C6 C4 N3 C3 0.000 0.0 1 +Q9H const_8 C6 C4 N4 C5 0.000 0.0 1 +Q9H const_9 N3 C4 C6 C2 0.000 0.0 1 +Q9H sp3_sp3_6 C1 C N H14 180.000 10.0 3 +Q9H sp3_sp3_7 N C C1 N1 180.000 10.0 3 +Q9H const_10 N9 C16 N8 C15 0.000 0.0 1 +Q9H const_11 N8 C16 N9 C17 0.000 0.0 1 +Q9H const_12 C14 C17 N10 C13 0.000 0.0 1 +Q9H const_13 C14 C17 N9 C16 0.000 0.0 1 +Q9H sp3_sp3_8 O2 C18 C22 O5 -60.000 10.0 3 +Q9H sp2_sp3_1 C13 N10 C18 O2 150.000 20.0 6 +Q9H sp3_sp3_9 N10 C18 O2 C19 -60.000 10.0 3 +Q9H sp3_sp3_10 O2 C19 C20 O3 180.000 10.0 3 +Q9H sp3_sp3_11 C20 C19 C21 O4 60.000 10.0 3 +Q9H sp3_sp3_12 C20 C19 O2 C18 180.000 10.0 3 +Q9H const_14 N5 C5 N4 C4 0.000 0.0 1 +Q9H const_15 N4 C5 N5 C6 0.000 0.0 1 +Q9H sp3_sp3_13 O4 C21 C22 O5 -60.000 10.0 3 +Q9H sp3_sp3_14 O6 C23 C24 O7 -60.000 10.0 3 +Q9H sp3_sp3_15 C19 C21 O4 H3 180.000 10.0 3 +Q9H const_16 N1 C2 C6 C4 180.000 0.0 1 +Q9H const_17 C2 C6 N5 C5 180.000 0.0 1 +Q9H sp2_sp3_2 C2 N1 C1 C 120.000 20.0 6 +Q9H sp2_sp2_2 N2 C2 N1 C1 0.000 5.0 2 +Q9H sp2_sp3_3 C4 N4 C7 C24 150.000 20.0 6 +Q9H sp3_sp3_16 C24 C7 O C8 180.000 10.0 3 +Q9H sp3_sp3_17 O7 C24 C7 N4 60.000 10.0 3 +Q9H sp3_sp3_18 C9 C8 O C7 180.000 10.0 3 +Q9H sp3_sp3_19 O6 C23 C8 C9 60.000 10.0 3 +Q9H sp3_sp3_20 C23 C8 C9 O1 180.000 10.0 3 +Q9H const_18 N1 C2 N2 C3 180.000 0.0 1 +Q9H const_19 N3 C3 N2 C2 0.000 0.0 1 +Q9H sp3_sp3_21 C8 C9 O1 C10 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -401,54 +479,104 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -Q9H chir_1 C7 O N4 C24 negative -Q9H chir_2 C8 O C23 C9 negative +Q9H chir_1 C7 O N4 C24 negative +Q9H chir_2 C8 O C23 C9 negative Q9H chir_3 C18 O2 N10 C22 negative Q9H chir_4 C19 O2 C21 C20 negative Q9H chir_5 C21 O4 C19 C22 positive Q9H chir_6 C22 O5 C18 C21 negative -Q9H chir_7 C23 O6 C8 C24 positive -Q9H chir_8 C24 O7 C7 C23 negative +Q9H chir_7 C23 O6 C8 C24 positive +Q9H chir_8 C24 O7 C7 C23 negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -Q9H plan-1 C2 0.020 -Q9H plan-1 C3 0.020 -Q9H plan-1 C4 0.020 -Q9H plan-1 C5 0.020 -Q9H plan-1 C6 0.020 -Q9H plan-1 C7 0.020 -Q9H plan-1 H2 0.020 +Q9H plan-1 C2 0.020 +Q9H plan-1 C3 0.020 +Q9H plan-1 C4 0.020 +Q9H plan-1 C6 0.020 Q9H plan-1 H30 0.020 -Q9H plan-1 N1 0.020 -Q9H plan-1 N2 0.020 -Q9H plan-1 N3 0.020 -Q9H plan-1 N4 0.020 -Q9H plan-1 N5 0.020 +Q9H plan-1 N1 0.020 +Q9H plan-1 N2 0.020 +Q9H plan-1 N3 0.020 +Q9H plan-1 N4 0.020 +Q9H plan-1 N5 0.020 Q9H plan-2 C12 0.020 Q9H plan-2 C13 0.020 Q9H plan-2 C14 0.020 Q9H plan-2 C15 0.020 -Q9H plan-2 C16 0.020 Q9H plan-2 C17 0.020 Q9H plan-2 C18 0.020 -Q9H plan-2 H21 0.020 Q9H plan-2 N10 0.020 -Q9H plan-2 N6 0.020 -Q9H plan-2 N7 0.020 -Q9H plan-2 N8 0.020 -Q9H plan-2 N9 0.020 -Q9H plan-3 C1 0.020 -Q9H plan-3 C2 0.020 -Q9H plan-3 H4 0.020 -Q9H plan-3 N1 0.020 -Q9H plan-4 C15 0.020 -Q9H plan-4 H31 0.020 -Q9H plan-4 H32 0.020 -Q9H plan-4 N7 0.020 +Q9H plan-2 N6 0.020 +Q9H plan-2 N9 0.020 +Q9H plan-3 C14 0.020 +Q9H plan-3 C15 0.020 +Q9H plan-3 C16 0.020 +Q9H plan-3 C17 0.020 +Q9H plan-3 H21 0.020 +Q9H plan-3 N10 0.020 +Q9H plan-3 N6 0.020 +Q9H plan-3 N7 0.020 +Q9H plan-3 N8 0.020 +Q9H plan-3 N9 0.020 +Q9H plan-4 C2 0.020 +Q9H plan-4 C4 0.020 +Q9H plan-4 C5 0.020 +Q9H plan-4 C6 0.020 +Q9H plan-4 C7 0.020 +Q9H plan-4 H2 0.020 +Q9H plan-4 N3 0.020 +Q9H plan-4 N4 0.020 +Q9H plan-4 N5 0.020 +Q9H plan-5 C1 0.020 +Q9H plan-5 C2 0.020 +Q9H plan-5 H4 0.020 +Q9H plan-5 N1 0.020 +Q9H plan-6 C15 0.020 +Q9H plan-6 H31 0.020 +Q9H plan-6 H32 0.020 +Q9H plan-6 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +Q9H ring-1 C4 YES +Q9H ring-1 C6 YES +Q9H ring-1 N2 YES +Q9H ring-1 N3 YES +Q9H ring-1 C2 YES +Q9H ring-1 C3 YES +Q9H ring-2 C13 YES +Q9H ring-2 C14 YES +Q9H ring-2 C17 YES +Q9H ring-2 N10 YES +Q9H ring-2 N6 YES +Q9H ring-3 C14 YES +Q9H ring-3 C15 YES +Q9H ring-3 C16 YES +Q9H ring-3 C17 YES +Q9H ring-3 N8 YES +Q9H ring-3 N9 YES +Q9H ring-4 C4 YES +Q9H ring-4 C5 YES +Q9H ring-4 C6 YES +Q9H ring-4 N4 YES +Q9H ring-4 N5 YES +Q9H ring-5 C7 NO +Q9H ring-5 C8 NO +Q9H ring-5 O NO +Q9H ring-5 C23 NO +Q9H ring-5 C24 NO +Q9H ring-6 C18 NO +Q9H ring-6 C19 NO +Q9H ring-6 C21 NO +Q9H ring-6 C22 NO +Q9H ring-6 O2 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -456,19 +584,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -Q9H InChI InChI 1.03 InChI=1S/C25H31N11O8/c26-3-4-28-21-15-22(31-9-30-21)35(10-33-15)24-18(40)17(39)12(44-24)7-42-5-1-2-13-34-14-20(27)29-8-32-23(14)36(13)25-19(41)16(38)11(6-37)43-25/h8-12,16-19,24-25,37-41H,3-7,26H2,(H2,27,29,32)(H,28,30,31)/t11-,12-,16-,17-,18-,19-,24-,25-/m1/s1 -Q9H InChIKey InChI 1.03 SCMIFBNZCXBOAA-AKONZDDMSA-N -Q9H SMILES_CANONICAL CACTVS 3.385 NCCNc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O -Q9H SMILES CACTVS 3.385 NCCNc1ncnc2n(cnc12)[CH]3O[CH](COCC#Cc4nc5c(N)ncnc5n4[CH]6O[CH](CO)[CH](O)[CH]6O)[CH](O)[CH]3O -Q9H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1nc(c2c(n1)n(c(n2)C#CCOC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5NCCN)O)O)[C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)O)N -Q9H SMILES "OpenEye OEToolkits" 2.0.7 c1nc(c2c(n1)n(c(n2)C#CCOCC3C(C(C(O3)n4cnc5c4ncnc5NCCN)O)O)C6C(C(C(O6)CO)O)O)N +Q9H InChI InChI 1.03 "InChI=1S/C25H31N11O8/c26-3-4-28-21-15-22(31-9-30-21)35(10-33-15)24-18(40)17(39)12(44-24)7-42-5-1-2-13-34-14-20(27)29-8-32-23(14)36(13)25-19(41)16(38)11(6-37)43-25/h8-12,16-19,24-25,37-41H,3-7,26H2,(H2,27,29,32)(H,28,30,31)/t11-,12-,16-,17-,18-,19-,24-,25-/m1/s1" +Q9H InChIKey InChI 1.03 SCMIFBNZCXBOAA-AKONZDDMSA-N +Q9H SMILES_CANONICAL CACTVS 3.385 "NCCNc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O" +Q9H SMILES CACTVS 3.385 "NCCNc1ncnc2n(cnc12)[CH]3O[CH](COCC#Cc4nc5c(N)ncnc5n4[CH]6O[CH](CO)[CH](O)[CH]6O)[CH](O)[CH]3O" +Q9H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(c(n2)C#CCOC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5NCCN)O)O)[C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)O)N" +Q9H SMILES "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(c(n2)C#CCOCC3C(C(C(O3)n4cnc5c4ncnc5NCCN)O)O)C6C(C(C(O6)CO)O)O)N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -Q9H acedrg 243 "dictionary generator" -Q9H acedrg_database 11 "data source" -Q9H rdkit 2017.03.2 "Chemoinformatics tool" -Q9H refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +Q9H acedrg 326 "dictionary generator" +Q9H acedrg_database 12 "data source" +Q9H rdkit 2023.03.3 "Chemoinformatics tool" +Q9H servalcat 0.4.120 'optimization tool' diff --git a/q/Q9K.cif b/q/Q9K.cif index 58f34e251..545caf6e4 100644 --- a/q/Q9K.cif +++ b/q/Q9K.cif @@ -7,192 +7,277 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -Q9K Q9K (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl-(3-azanylpropyl)amino]methyl]oxolane-3,4-diol NON-POLYMER 79 45 . +Q9K Q9K "(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl-(3-azanylpropyl)amino]methyl]oxolane-3,4-diol" NON-POLYMER 79 45 . data_comp_Q9K loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -Q9K O3 O OH1 0 19.674 8.400 16.409 -Q9K C4 C CSP 0 15.973 10.249 13.011 -Q9K C5 C CSP 0 17.280 10.129 12.917 -Q9K O4 O O2 0 15.730 9.473 10.125 -Q9K C6 C CR5 0 18.657 10.326 12.568 -Q9K N1 N NT 0 13.716 9.597 12.250 -Q9K C7 C CR56 0 20.446 11.153 11.682 -Q9K C8 C CR6 0 21.455 11.860 10.984 -Q9K N2 N NRD5 0 19.055 11.298 11.740 -Q9K C9 C CR16 0 22.997 10.412 11.962 -Q9K O5 O OH1 0 16.528 11.871 8.029 -Q9K C10 C CR56 0 20.859 10.098 12.484 -Q9K O6 O OH1 0 13.816 11.877 8.288 -Q9K C11 C CH1 0 19.685 8.428 13.975 -Q9K C12 C CH1 0 18.301 6.574 14.210 -Q9K N3 N NH2 0 21.204 12.892 10.180 -Q9K C13 C CH2 0 17.298 5.730 13.452 -Q9K C14 C CH1 0 17.711 7.650 15.124 -Q9K C15 C CH1 0 18.877 8.642 15.265 -Q9K N4 N NRD6 0 22.749 11.455 11.150 -Q9K N N NT2 0 12.772 6.541 14.839 -Q9K C C CH2 0 12.025 7.367 13.885 -Q9K O O O2 0 19.107 7.340 13.283 -Q9K C1 C CH2 0 12.645 7.348 12.517 -Q9K C16 C CH2 0 13.460 9.981 10.835 -Q9K C17 C CH1 0 14.678 10.458 10.059 -Q9K C18 C CH1 0 16.609 9.668 9.039 -Q9K C19 C CH1 0 15.914 10.599 8.042 -Q9K C2 C CH2 0 13.930 8.140 12.420 -Q9K C20 C CH1 0 14.471 10.643 8.561 -Q9K C21 C CR15 0 16.126 7.478 7.829 -Q9K C22 C CR56 0 18.029 6.507 7.966 -Q9K C23 C CR6 0 19.163 5.668 7.923 -Q9K C24 C CR16 0 20.290 7.332 9.086 -Q9K C25 C CR56 0 18.171 7.727 8.600 -Q9K C3 C CH2 0 14.531 10.507 13.084 -Q9K N10 N NRD6 0 20.304 6.120 8.506 -Q9K N11 N NRD6 0 19.286 8.204 9.186 -Q9K N5 N NRD6 0 22.133 9.676 12.666 -Q9K N6 N NT 0 19.722 9.575 13.058 -Q9K N7 N NT 0 16.953 8.347 8.504 -Q9K N8 N NRD5 0 16.734 6.366 7.484 -Q9K N9 N NH2 0 19.173 4.468 7.348 -Q9K O1 O OH1 0 16.669 6.461 12.404 -Q9K O2 O OH1 0 17.291 7.093 16.366 -Q9K H1 H H 0 19.915 7.584 16.419 -Q9K H3 H H 0 23.912 10.166 12.046 -Q9K H4 H H 0 17.190 11.855 7.497 -Q9K H5 H H 0 13.056 11.873 8.672 -Q9K H6 H H 0 20.614 8.188 14.227 -Q9K H7 H H 0 18.887 5.986 14.733 -Q9K H8 H H 0 21.671 12.994 9.443 -Q9K H9 H H 0 20.574 13.466 10.391 -Q9K H10 H H 0 16.613 5.407 14.078 -Q9K H11 H H 0 17.755 4.947 13.071 -Q9K H12 H H 0 16.942 8.087 14.671 -Q9K H13 H H 0 18.529 9.574 15.303 -Q9K H14 H H 0 12.476 6.666 15.667 -Q9K H15 H H 0 12.675 5.677 14.653 -Q9K H17 H H 0 11.996 8.287 14.218 -Q9K H18 H H 0 11.105 7.036 13.832 -Q9K H19 H H 0 12.003 7.708 11.872 -Q9K H20 H H 0 12.827 6.420 12.263 -Q9K H21 H H 0 12.790 10.697 10.825 -Q9K H22 H H 0 13.069 9.218 10.360 -Q9K H23 H H 0 14.999 11.307 10.448 -Q9K H24 H H 0 17.428 10.108 9.361 -Q9K H25 H H 0 15.938 10.210 7.127 -Q9K H26 H H 0 14.452 7.981 13.234 -Q9K H27 H H 0 14.451 7.798 11.665 -Q9K H28 H H 0 13.947 9.888 8.188 -Q9K H29 H H 0 15.223 7.654 7.624 -Q9K H30 H H 0 21.106 7.604 9.478 -Q9K H31 H H 0 14.356 11.430 12.799 -Q9K H32 H H 0 14.237 10.422 14.016 -Q9K H33 H H 0 19.449 3.771 7.802 -Q9K H34 H H 0 18.902 4.382 6.519 -Q9K H35 H H 0 16.387 5.913 11.819 -Q9K H36 H H 0 16.684 7.586 16.696 +Q9K O3 O1 O OH1 0 -4.788 2.478 0.296 +Q9K C4 C1 C CSP 0 -1.116 -1.084 -0.251 +Q9K C5 C2 C CSP 0 -2.057 -1.107 0.488 +Q9K O4 O2 O O2 0 3.454 0.561 0.220 +Q9K C6 C3 C CR5 0 -3.175 -1.118 1.366 +Q9K N1 N1 N N30 0 0.824 0.171 -1.230 +Q9K C7 C4 C CR56 0 -4.370 -1.496 3.139 +Q9K C8 C5 C CR6 0 -4.917 -1.865 4.383 +Q9K N2 N2 N N20 0 -3.130 -1.669 2.577 +Q9K C9 C6 C CR16 0 -6.882 -0.874 3.664 +Q9K O5 O3 O OH1 0 5.726 2.769 -0.611 +Q9K C10 C7 C CR56 0 -5.186 -0.821 2.252 +Q9K O6 O4 O OH1 0 4.762 1.715 -2.915 +Q9K C11 C8 C CH1 0 -4.910 0.107 -0.065 +Q9K C12 C9 C CH1 0 -4.678 0.040 -2.392 +Q9K N3 N3 N NH2 0 -4.240 -2.522 5.325 +Q9K C13 C10 C CH2 0 -3.661 -0.571 -3.333 +Q9K C14 C11 C CH1 0 -4.421 1.495 -1.956 +Q9K C15 C12 C CH1 0 -4.205 1.417 -0.433 +Q9K N4 N4 N N20 0 -6.210 -1.530 4.616 +Q9K N N5 N N32 0 -1.862 4.175 -1.205 +Q9K C C13 C CH2 0 -0.444 3.842 -1.007 +Q9K O O5 O O2 0 -4.704 -0.747 -1.181 +Q9K C1 C14 C CH2 0 -0.196 2.393 -0.589 +Q9K C16 C15 C CH2 0 2.207 0.040 -1.798 +Q9K C17 C16 C CH1 0 3.255 0.942 -1.157 +Q9K C18 C17 C CH1 0 4.778 0.901 0.627 +Q9K C19 C18 C CH1 0 5.549 1.366 -0.616 +Q9K C2 C19 C CH2 0 0.038 1.368 -1.697 +Q9K C20 C20 C CH1 0 4.657 0.878 -1.767 +Q9K C21 C21 C CR15 0 6.279 -0.152 2.333 +Q9K C22 C22 C CR56 0 6.100 -2.233 1.938 +Q9K C23 C23 C CR6 0 6.163 -3.638 1.889 +Q9K C24 C24 C CR16 0 4.673 -3.515 0.120 +Q9K C25 C25 C CR56 0 5.285 -1.596 1.019 +Q9K C3 C26 C CH2 0 0.030 -1.082 -1.169 +Q9K N10 N6 N N20 0 5.418 -4.261 0.943 +Q9K N11 N7 N N20 0 4.539 -2.194 0.074 +Q9K N5 N8 N N20 0 -6.468 -0.478 2.465 +Q9K N6 N9 N NH0 0 -4.421 -0.578 1.134 +Q9K N7 N10 N NH0 0 5.403 -0.251 1.283 +Q9K N8 N11 N N20 0 6.723 -1.308 2.764 +Q9K N9 N12 N NH2 0 6.908 -4.375 2.713 +Q9K O1 O6 O OH1 0 -4.020 -1.900 -3.674 +Q9K O2 O7 O OH1 0 -5.542 2.298 -2.314 +Q9K H1 H1 H H 0 -4.343 3.184 0.192 +Q9K H3 H3 H H 0 -7.779 -0.662 3.875 +Q9K H4 H4 H H 0 6.332 2.991 -0.070 +Q9K H5 H5 H H 0 4.387 1.360 -3.580 +Q9K H6 H6 H H 0 -5.908 0.288 0.037 +Q9K H7 H7 H H 0 -5.570 -0.010 -2.821 +Q9K H8 H8 H H 0 -4.630 -2.734 6.086 +Q9K H9 H9 H H 0 -3.400 -2.745 5.187 +Q9K H10 H10 H H 0 -3.605 -0.033 -4.150 +Q9K H11 H11 H H 0 -2.780 -0.574 -2.905 +Q9K H12 H12 H H 0 -3.606 1.861 -2.387 +Q9K H13 H13 H H 0 -3.239 1.350 -0.231 +Q9K H14 H14 H H 0 -1.935 5.039 -1.363 +Q9K H15 H15 H H 0 -2.176 3.748 -1.911 +Q9K H17 H17 H H 0 0.044 4.038 -1.839 +Q9K H18 H18 H H 0 -0.086 4.442 -0.315 +Q9K H19 H19 H H 0 0.580 2.377 0.013 +Q9K H20 H20 H H 0 -0.962 2.094 -0.052 +Q9K H21 H21 H H 0 2.510 -0.890 -1.700 +Q9K H22 H22 H H 0 2.175 0.227 -2.762 +Q9K H23 H23 H H 0 2.932 1.880 -1.189 +Q9K H24 H24 H H 0 4.724 1.671 1.289 +Q9K H25 H25 H H 0 6.429 0.909 -0.656 +Q9K H26 H26 H H 0 -0.833 1.081 -2.046 +Q9K H27 H27 H H 0 0.514 1.805 -2.437 +Q9K H28 H28 H H 0 4.896 -0.055 -2.009 +Q9K H29 H29 H H 0 6.534 0.672 2.711 +Q9K H30 H30 H H 0 4.172 -3.997 -0.522 +Q9K H31 H31 H H 0 0.625 -1.815 -0.907 +Q9K H32 H32 H H 0 -0.291 -1.283 -2.074 +Q9K H33 H33 H H 0 6.913 -5.253 2.642 +Q9K H34 H34 H H 0 7.400 -3.983 3.330 +Q9K H35 H35 H H 0 -3.439 -2.216 -4.201 +Q9K H36 H36 H H 0 -5.371 3.115 -2.201 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +Q9K O3 O(C[5]C[5]2H)(H) +Q9K C4 C(CC[5a])(CHHN) +Q9K C5 C(C[5a]N[5a]2)(CC) +Q9K O4 O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +Q9K C6 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(CC){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +Q9K N1 N(CC[5]HH)(CCHH)2 +Q9K C7 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>} +Q9K C8 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +Q9K N2 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<4>,1|N<3>,2|N<2>} +Q9K C9 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +Q9K O5 O(C[5]C[5]2H)(H) +Q9K C10 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<2>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,2|H<1>} +Q9K O6 O(C[5]C[5]2H)(H) +Q9K C11 C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<2>,1|C<3>,1|C<4>,1|O<2>,2|H<1>,2|N<2>} +Q9K C12 C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +Q9K N3 N(C[6a]C[5a,6a]N[6a])(H)2 +Q9K C13 C(C[5]C[5]O[5]H)(OH)(H)2 +Q9K C14 C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +Q9K C15 C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +Q9K N4 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +Q9K N N(CCHH)(H)2 +Q9K C C(CCHH)(NHH)(H)2 +Q9K O O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +Q9K C1 C(CHHN)2(H)2 +Q9K C16 C(C[5]C[5]O[5]H)(NCC)(H)2 +Q9K C17 C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H){1|N<3>,1|O<2>,2|H<1>} +Q9K C18 C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +Q9K C19 C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +Q9K C2 C(CCHH)(NCC)(H)2 +Q9K C20 C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +Q9K C21 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +Q9K C22 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +Q9K C23 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +Q9K C24 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +Q9K C25 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +Q9K C3 C(NCC)(CC)(H)2 +Q9K N10 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +Q9K N11 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +Q9K N5 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +Q9K N6 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]C){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +Q9K N7 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +Q9K N8 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +Q9K N9 N(C[6a]C[5a,6a]N[6a])(H)2 +Q9K O1 O(CC[5]HH)(H) +Q9K O2 O(C[5]C[5]2H)(H) +Q9K H1 H(OC[5]) +Q9K H3 H(C[6a]N[6a]2) +Q9K H4 H(OC[5]) +Q9K H5 H(OC[5]) +Q9K H6 H(C[5]N[5a]C[5]O[5]) +Q9K H7 H(C[5]C[5]O[5]C) +Q9K H8 H(NC[6a]H) +Q9K H9 H(NC[6a]H) +Q9K H10 H(CC[5]HO) +Q9K H11 H(CC[5]HO) +Q9K H12 H(C[5]C[5]2O) +Q9K H13 H(C[5]C[5]2O) +Q9K H14 H(NCH) +Q9K H15 H(NCH) +Q9K H17 H(CCHN) +Q9K H18 H(CCHN) +Q9K H19 H(CCCH) +Q9K H20 H(CCCH) +Q9K H21 H(CC[5]HN) +Q9K H22 H(CC[5]HN) +Q9K H23 H(C[5]C[5]O[5]C) +Q9K H24 H(C[5]N[5a]C[5]O[5]) +Q9K H25 H(C[5]C[5]2O) +Q9K H26 H(CCHN) +Q9K H27 H(CCHN) +Q9K H28 H(C[5]C[5]2O) +Q9K H29 H(C[5a]N[5a]2) +Q9K H30 H(C[6a]N[6a]2) +Q9K H31 H(CCHN) +Q9K H32 H(CCHN) +Q9K H33 H(NC[6a]H) +Q9K H34 H(NC[6a]H) +Q9K H35 H(OC) +Q9K H36 H(OC[5]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -Q9K C23 N9 SINGLE n 1.330 0.0100 1.330 0.0100 -Q9K C22 N8 SINGLE y 1.388 0.0100 1.388 0.0100 -Q9K C21 N8 DOUBLE y 1.310 0.0100 1.310 0.0100 -Q9K C22 C23 DOUBLE y 1.408 0.0100 1.408 0.0100 -Q9K C23 N10 SINGLE y 1.354 0.0100 1.354 0.0100 -Q9K C22 C25 SINGLE y 1.381 0.0100 1.381 0.0100 -Q9K C21 N7 SINGLE y 1.372 0.0200 1.372 0.0200 -Q9K C24 N10 DOUBLE y 1.339 0.0100 1.339 0.0100 -Q9K O5 C19 SINGLE n 1.411 0.0100 1.411 0.0100 -Q9K C19 C20 SINGLE n 1.531 0.0100 1.531 0.0100 -Q9K C18 C19 SINGLE n 1.525 0.0100 1.525 0.0100 -Q9K C25 N7 SINGLE y 1.372 0.0100 1.372 0.0100 -Q9K C25 N11 DOUBLE y 1.343 0.0100 1.343 0.0100 -Q9K O6 C20 SINGLE n 1.422 0.0100 1.422 0.0100 -Q9K C18 N7 SINGLE n 1.458 0.0200 1.458 0.0200 -Q9K C17 C20 SINGLE n 1.528 0.0117 1.528 0.0117 -Q9K C24 N11 SINGLE y 1.330 0.0100 1.330 0.0100 -Q9K O4 C18 SINGLE n 1.409 0.0100 1.409 0.0100 -Q9K O4 C17 SINGLE n 1.446 0.0100 1.446 0.0100 -Q9K C16 C17 SINGLE n 1.516 0.0118 1.516 0.0118 -Q9K N1 C16 SINGLE n 1.461 0.0180 1.461 0.0180 -Q9K C8 N3 SINGLE n 1.330 0.0100 1.330 0.0100 -Q9K N1 C2 SINGLE n 1.470 0.0138 1.470 0.0138 -Q9K N1 C3 SINGLE n 1.467 0.0139 1.467 0.0139 -Q9K C8 N4 DOUBLE y 1.354 0.0100 1.354 0.0100 -Q9K C7 C8 SINGLE y 1.409 0.0100 1.409 0.0100 -Q9K C9 N4 SINGLE y 1.339 0.0100 1.339 0.0100 -Q9K C7 N2 SINGLE y 1.391 0.0100 1.391 0.0100 -Q9K C6 N2 DOUBLE y 1.333 0.0200 1.333 0.0200 -Q9K C7 C10 DOUBLE y 1.383 0.0100 1.383 0.0100 -Q9K C1 C2 SINGLE n 1.512 0.0200 1.512 0.0200 -Q9K C4 C3 SINGLE n 1.464 0.0133 1.464 0.0133 -Q9K C9 N5 DOUBLE y 1.330 0.0100 1.330 0.0100 -Q9K C C1 SINGLE n 1.502 0.0191 1.502 0.0191 -Q9K C4 C5 TRIPLE n 1.192 0.0100 1.192 0.0100 -Q9K C5 C6 SINGLE n 1.425 0.0114 1.425 0.0114 -Q9K C6 N6 SINGLE y 1.376 0.0200 1.376 0.0200 -Q9K C13 O1 SINGLE n 1.421 0.0131 1.421 0.0131 -Q9K C12 O SINGLE n 1.451 0.0100 1.451 0.0100 -Q9K C11 O SINGLE n 1.412 0.0100 1.412 0.0100 -Q9K C10 N5 SINGLE y 1.341 0.0100 1.341 0.0100 -Q9K C10 N6 SINGLE y 1.372 0.0100 1.372 0.0100 -Q9K C12 C13 SINGLE n 1.511 0.0177 1.511 0.0177 -Q9K C11 N6 SINGLE n 1.451 0.0191 1.451 0.0191 -Q9K C12 C14 SINGLE n 1.535 0.0100 1.535 0.0100 -Q9K C11 C15 SINGLE n 1.527 0.0100 1.527 0.0100 -Q9K N C SINGLE n 1.466 0.0117 1.466 0.0117 -Q9K C14 C15 SINGLE n 1.531 0.0100 1.531 0.0100 -Q9K O3 C15 SINGLE n 1.411 0.0100 1.411 0.0100 -Q9K C14 O2 SINGLE n 1.422 0.0100 1.422 0.0100 -Q9K O3 H1 SINGLE n 0.970 0.0120 0.849 0.0200 -Q9K C9 H3 SINGLE n 1.082 0.0130 0.945 0.0200 -Q9K O5 H4 SINGLE n 0.970 0.0120 0.849 0.0200 -Q9K O6 H5 SINGLE n 0.970 0.0120 0.849 0.0200 -Q9K C11 H6 SINGLE n 1.089 0.0100 0.993 0.0200 -Q9K C12 H7 SINGLE n 1.089 0.0100 0.981 0.0200 -Q9K N3 H8 SINGLE n 1.016 0.0100 0.877 0.0200 -Q9K N3 H9 SINGLE n 1.016 0.0100 0.877 0.0200 -Q9K C13 H10 SINGLE n 1.089 0.0100 0.981 0.0200 -Q9K C13 H11 SINGLE n 1.089 0.0100 0.981 0.0200 -Q9K C14 H12 SINGLE n 1.089 0.0100 0.992 0.0200 -Q9K C15 H13 SINGLE n 1.089 0.0100 0.994 0.0200 -Q9K N H14 SINGLE n 1.036 0.0160 0.888 0.0200 -Q9K N H15 SINGLE n 1.036 0.0160 0.888 0.0200 -Q9K C H17 SINGLE n 1.089 0.0100 0.979 0.0106 -Q9K C H18 SINGLE n 1.089 0.0100 0.979 0.0106 -Q9K C1 H19 SINGLE n 1.089 0.0100 0.979 0.0161 -Q9K C1 H20 SINGLE n 1.089 0.0100 0.979 0.0161 -Q9K C16 H21 SINGLE n 1.089 0.0100 0.980 0.0107 -Q9K C16 H22 SINGLE n 1.089 0.0100 0.980 0.0107 -Q9K C17 H23 SINGLE n 1.089 0.0100 0.988 0.0100 -Q9K C18 H24 SINGLE n 1.089 0.0100 0.984 0.0200 -Q9K C19 H25 SINGLE n 1.089 0.0100 0.994 0.0200 -Q9K C2 H26 SINGLE n 1.089 0.0100 0.980 0.0143 -Q9K C2 H27 SINGLE n 1.089 0.0100 0.980 0.0143 -Q9K C20 H28 SINGLE n 1.089 0.0100 0.992 0.0200 -Q9K C21 H29 SINGLE n 1.082 0.0130 0.942 0.0170 -Q9K C24 H30 SINGLE n 1.082 0.0130 0.945 0.0200 -Q9K C3 H31 SINGLE n 1.089 0.0100 0.981 0.0131 -Q9K C3 H32 SINGLE n 1.089 0.0100 0.981 0.0131 -Q9K N9 H33 SINGLE n 1.016 0.0100 0.877 0.0200 -Q9K N9 H34 SINGLE n 1.016 0.0100 0.877 0.0200 -Q9K O1 H35 SINGLE n 0.970 0.0120 0.848 0.0200 -Q9K O2 H36 SINGLE n 0.970 0.0120 0.849 0.0200 +Q9K C23 N9 SINGLE n 1.332 0.0107 1.332 0.0107 +Q9K C22 N8 SINGLE y 1.388 0.0100 1.388 0.0100 +Q9K C21 N8 DOUBLE y 1.311 0.0100 1.311 0.0100 +Q9K C22 C23 DOUBLE y 1.407 0.0100 1.407 0.0100 +Q9K C23 N10 SINGLE y 1.355 0.0106 1.355 0.0106 +Q9K C22 C25 SINGLE y 1.382 0.0100 1.382 0.0100 +Q9K C21 N7 SINGLE y 1.371 0.0100 1.371 0.0100 +Q9K C24 N10 DOUBLE y 1.338 0.0100 1.338 0.0100 +Q9K O5 C19 SINGLE n 1.412 0.0100 1.412 0.0100 +Q9K C19 C20 SINGLE n 1.532 0.0103 1.532 0.0103 +Q9K C18 C19 SINGLE n 1.528 0.0100 1.528 0.0100 +Q9K C25 N7 SINGLE y 1.374 0.0101 1.374 0.0101 +Q9K C25 N11 DOUBLE y 1.344 0.0100 1.344 0.0100 +Q9K O6 C20 SINGLE n 1.422 0.0100 1.422 0.0100 +Q9K C18 N7 SINGLE n 1.462 0.0102 1.462 0.0102 +Q9K C17 C20 SINGLE n 1.527 0.0118 1.527 0.0118 +Q9K C24 N11 SINGLE y 1.329 0.0100 1.329 0.0100 +Q9K O4 C18 SINGLE n 1.423 0.0100 1.423 0.0100 +Q9K O4 C17 SINGLE n 1.444 0.0100 1.444 0.0100 +Q9K C16 C17 SINGLE n 1.513 0.0142 1.513 0.0142 +Q9K N1 C16 SINGLE n 1.468 0.0148 1.468 0.0148 +Q9K C8 N3 SINGLE n 1.332 0.0107 1.332 0.0107 +Q9K N1 C2 SINGLE n 1.471 0.0150 1.471 0.0150 +Q9K N1 C3 SINGLE n 1.469 0.0112 1.469 0.0112 +Q9K C8 N4 DOUBLE y 1.355 0.0106 1.355 0.0106 +Q9K C7 C8 SINGLE y 1.408 0.0100 1.408 0.0100 +Q9K C9 N4 SINGLE y 1.338 0.0100 1.338 0.0100 +Q9K C7 N2 SINGLE y 1.381 0.0200 1.381 0.0200 +Q9K C6 N2 DOUBLE y 1.331 0.0146 1.331 0.0146 +Q9K C7 C10 DOUBLE y 1.383 0.0118 1.383 0.0118 +Q9K C1 C2 SINGLE n 1.514 0.0193 1.514 0.0193 +Q9K C4 C3 SINGLE n 1.467 0.0100 1.467 0.0100 +Q9K C9 N5 DOUBLE y 1.329 0.0100 1.329 0.0100 +Q9K C C1 SINGLE n 1.514 0.0200 1.514 0.0200 +Q9K C4 C5 TRIPLE n 1.196 0.0100 1.196 0.0100 +Q9K C5 C6 SINGLE n 1.421 0.0100 1.421 0.0100 +Q9K C6 N6 SINGLE y 1.371 0.0100 1.371 0.0100 +Q9K C13 O1 SINGLE n 1.418 0.0110 1.418 0.0110 +Q9K C12 O SINGLE n 1.444 0.0100 1.444 0.0100 +Q9K C11 O SINGLE n 1.423 0.0100 1.423 0.0100 +Q9K C10 N5 SINGLE y 1.343 0.0114 1.343 0.0114 +Q9K C10 N6 SINGLE y 1.373 0.0100 1.373 0.0100 +Q9K C12 C13 SINGLE n 1.511 0.0100 1.511 0.0100 +Q9K C11 N6 SINGLE n 1.457 0.0116 1.457 0.0116 +Q9K C12 C14 SINGLE n 1.532 0.0100 1.532 0.0100 +Q9K C11 C15 SINGLE n 1.530 0.0107 1.530 0.0107 +Q9K N C SINGLE n 1.467 0.0200 1.467 0.0200 +Q9K C14 C15 SINGLE n 1.532 0.0103 1.532 0.0103 +Q9K O3 C15 SINGLE n 1.412 0.0100 1.412 0.0100 +Q9K C14 O2 SINGLE n 1.422 0.0100 1.422 0.0100 +Q9K O3 H1 SINGLE n 0.972 0.0180 0.839 0.0200 +Q9K C9 H3 SINGLE n 1.085 0.0150 0.946 0.0200 +Q9K O5 H4 SINGLE n 0.972 0.0180 0.839 0.0200 +Q9K O6 H5 SINGLE n 0.972 0.0180 0.839 0.0200 +Q9K C11 H6 SINGLE n 1.092 0.0100 1.016 0.0200 +Q9K C12 H7 SINGLE n 1.092 0.0100 0.990 0.0200 +Q9K N3 H8 SINGLE n 1.013 0.0120 0.880 0.0200 +Q9K N3 H9 SINGLE n 1.013 0.0120 0.880 0.0200 +Q9K C13 H10 SINGLE n 1.092 0.0100 0.979 0.0200 +Q9K C13 H11 SINGLE n 1.092 0.0100 0.979 0.0200 +Q9K C14 H12 SINGLE n 1.092 0.0100 0.991 0.0200 +Q9K C15 H13 SINGLE n 1.092 0.0100 0.991 0.0200 +Q9K N H14 SINGLE n 1.018 0.0520 0.881 0.0200 +Q9K N H15 SINGLE n 1.018 0.0520 0.881 0.0200 +Q9K C H17 SINGLE n 1.092 0.0100 0.983 0.0200 +Q9K C H18 SINGLE n 1.092 0.0100 0.983 0.0200 +Q9K C1 H19 SINGLE n 1.092 0.0100 0.982 0.0163 +Q9K C1 H20 SINGLE n 1.092 0.0100 0.982 0.0163 +Q9K C16 H21 SINGLE n 1.092 0.0100 0.981 0.0171 +Q9K C16 H22 SINGLE n 1.092 0.0100 0.981 0.0171 +Q9K C17 H23 SINGLE n 1.092 0.0100 0.989 0.0200 +Q9K C18 H24 SINGLE n 1.092 0.0100 1.016 0.0200 +Q9K C19 H25 SINGLE n 1.092 0.0100 0.991 0.0200 +Q9K C2 H26 SINGLE n 1.092 0.0100 0.980 0.0176 +Q9K C2 H27 SINGLE n 1.092 0.0100 0.980 0.0176 +Q9K C20 H28 SINGLE n 1.092 0.0100 0.991 0.0200 +Q9K C21 H29 SINGLE n 1.085 0.0150 0.942 0.0168 +Q9K C24 H30 SINGLE n 1.085 0.0150 0.946 0.0200 +Q9K C3 H31 SINGLE n 1.092 0.0100 0.980 0.0127 +Q9K C3 H32 SINGLE n 1.092 0.0100 0.980 0.0127 +Q9K N9 H33 SINGLE n 1.013 0.0120 0.880 0.0200 +Q9K N9 H34 SINGLE n 1.013 0.0120 0.880 0.0200 +Q9K O1 H35 SINGLE n 0.972 0.0180 0.846 0.0200 +Q9K O2 H36 SINGLE n 0.972 0.0180 0.839 0.0200 loop_ _chem_comp_angle.comp_id @@ -201,153 +286,153 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -Q9K C15 O3 H1 109.103 2.13 -Q9K C3 C4 C5 180.000 3.00 -Q9K C4 C5 C6 177.524 1.50 -Q9K C18 O4 C17 109.426 1.50 -Q9K N2 C6 C5 122.787 1.64 -Q9K N2 C6 N6 113.164 1.94 -Q9K C5 C6 N6 124.049 1.50 -Q9K C16 N1 C2 111.135 1.52 -Q9K C16 N1 C3 112.615 2.70 -Q9K C2 N1 C3 112.615 2.70 -Q9K C8 C7 N2 132.208 1.50 -Q9K C8 C7 C10 117.267 1.50 -Q9K N2 C7 C10 110.525 1.50 -Q9K N3 C8 N4 118.799 1.50 -Q9K N3 C8 C7 123.792 1.50 -Q9K N4 C8 C7 117.409 1.50 -Q9K C7 N2 C6 104.291 1.50 -Q9K N4 C9 N5 129.332 1.50 -Q9K N4 C9 H3 115.313 1.50 -Q9K N5 C9 H3 115.355 1.50 -Q9K C19 O5 H4 109.103 2.13 -Q9K C7 C10 N5 126.489 1.50 -Q9K C7 C10 N6 107.666 1.69 -Q9K N5 C10 N6 125.845 1.50 -Q9K C20 O6 H5 108.744 3.00 -Q9K O C11 N6 108.167 1.51 -Q9K O C11 C15 106.047 1.50 -Q9K O C11 H6 109.807 1.50 -Q9K N6 C11 C15 113.752 2.20 -Q9K N6 C11 H6 109.246 1.50 -Q9K C15 C11 H6 109.015 1.50 -Q9K O C12 C13 109.170 1.50 -Q9K O C12 C14 105.388 1.50 -Q9K O C12 H7 108.947 1.50 -Q9K C13 C12 C14 114.598 1.97 -Q9K C13 C12 H7 109.037 1.87 -Q9K C14 C12 H7 109.363 1.86 -Q9K C8 N3 H8 119.723 1.50 -Q9K C8 N3 H9 119.723 1.50 -Q9K H8 N3 H9 120.554 1.88 -Q9K O1 C13 C12 111.279 1.98 -Q9K O1 C13 H10 109.280 1.50 -Q9K O1 C13 H11 109.280 1.50 -Q9K C12 C13 H10 109.326 2.00 -Q9K C12 C13 H11 109.326 2.00 -Q9K H10 C13 H11 108.248 2.26 -Q9K C12 C14 C15 102.602 1.50 -Q9K C12 C14 O2 111.281 2.46 -Q9K C12 C14 H12 110.452 2.54 -Q9K C15 C14 O2 111.581 2.83 -Q9K C15 C14 H12 110.504 1.75 -Q9K O2 C14 H12 110.380 1.67 -Q9K C11 C15 C14 101.239 1.50 -Q9K C11 C15 O3 111.715 2.69 -Q9K C11 C15 H13 110.636 1.70 -Q9K C14 C15 O3 112.782 2.45 -Q9K C14 C15 H13 110.596 1.51 -Q9K O3 C15 H13 110.448 1.97 -Q9K C8 N4 C9 118.521 1.50 -Q9K C N H14 110.839 3.00 -Q9K C N H15 110.839 3.00 -Q9K H14 N H15 107.243 3.00 -Q9K C1 C N 111.621 2.46 -Q9K C1 C H17 109.330 1.50 -Q9K C1 C H18 109.330 1.50 -Q9K N C H17 108.763 1.50 -Q9K N C H18 108.763 1.50 -Q9K H17 C H18 107.806 1.50 -Q9K C12 O C11 109.903 1.50 -Q9K C2 C1 C 114.005 1.96 -Q9K C2 C1 H19 108.861 1.50 -Q9K C2 C1 H20 108.861 1.50 -Q9K C C1 H19 109.108 1.50 -Q9K C C1 H20 109.108 1.50 -Q9K H19 C1 H20 107.594 1.73 -Q9K C17 C16 N1 113.090 1.50 -Q9K C17 C16 H21 109.129 1.50 -Q9K C17 C16 H22 109.129 1.50 -Q9K N1 C16 H21 109.299 1.50 -Q9K N1 C16 H22 109.299 1.50 -Q9K H21 C16 H22 108.010 1.71 -Q9K C20 C17 O4 105.508 1.50 -Q9K C20 C17 C16 115.298 1.50 -Q9K C20 C17 H23 109.143 1.50 -Q9K O4 C17 C16 108.989 1.51 -Q9K O4 C17 H23 109.115 1.50 -Q9K C16 C17 H23 108.793 1.50 -Q9K C19 C18 N7 113.752 2.20 -Q9K C19 C18 O4 106.047 1.50 -Q9K C19 C18 H24 109.015 1.50 -Q9K N7 C18 O4 108.167 1.51 -Q9K N7 C18 H24 109.246 1.50 -Q9K O4 C18 H24 109.807 1.50 -Q9K O5 C19 C20 112.782 2.45 -Q9K O5 C19 C18 111.715 2.69 -Q9K O5 C19 H25 110.448 1.97 -Q9K C20 C19 C18 101.239 1.50 -Q9K C20 C19 H25 110.596 1.51 -Q9K C18 C19 H25 110.636 1.70 -Q9K N1 C2 C1 113.952 1.84 -Q9K N1 C2 H26 109.010 1.50 -Q9K N1 C2 H27 109.010 1.50 -Q9K C1 C2 H26 108.842 1.50 -Q9K C1 C2 H27 108.842 1.50 -Q9K H26 C2 H27 107.673 1.50 -Q9K C19 C20 O6 111.581 2.83 -Q9K C19 C20 C17 102.352 1.50 -Q9K C19 C20 H28 110.504 1.75 -Q9K O6 C20 C17 110.985 2.41 -Q9K O6 C20 H28 110.380 1.67 -Q9K C17 C20 H28 110.624 1.81 -Q9K N8 C21 N7 112.130 1.94 -Q9K N8 C21 H29 123.170 1.50 -Q9K N7 C21 H29 124.701 2.19 -Q9K N8 C22 C23 132.145 1.50 -Q9K N8 C22 C25 110.588 1.50 -Q9K C23 C22 C25 117.267 1.50 -Q9K N9 C23 C22 123.792 1.50 -Q9K N9 C23 N10 118.799 1.50 -Q9K C22 C23 N10 117.409 1.50 -Q9K N10 C24 N11 129.332 1.50 -Q9K N10 C24 H30 115.313 1.50 -Q9K N11 C24 H30 115.355 1.50 -Q9K C22 C25 N7 107.666 1.69 -Q9K C22 C25 N11 126.489 1.50 -Q9K N7 C25 N11 125.845 1.50 -Q9K N1 C3 C4 111.850 1.90 -Q9K N1 C3 H31 108.777 1.50 -Q9K N1 C3 H32 108.777 1.50 -Q9K C4 C3 H31 109.370 1.50 -Q9K C4 C3 H32 109.370 1.50 -Q9K H31 C3 H32 107.969 1.50 -Q9K C23 N10 C24 118.521 1.50 -Q9K C25 N11 C24 110.982 1.50 -Q9K C9 N5 C10 110.982 1.50 -Q9K C6 N6 C10 107.594 1.50 -Q9K C6 N6 C11 126.078 2.46 -Q9K C10 N6 C11 125.158 1.54 -Q9K C21 N7 C25 107.594 1.50 -Q9K C21 N7 C18 126.078 2.46 -Q9K C25 N7 C18 125.158 1.54 -Q9K C22 N8 C21 103.927 1.50 -Q9K C23 N9 H33 119.723 1.50 -Q9K C23 N9 H34 119.723 1.50 -Q9K H33 N9 H34 120.554 1.88 -Q9K C13 O1 H35 109.007 3.00 -Q9K C14 O2 H36 108.744 3.00 +Q9K C15 O3 H1 109.217 3.00 +Q9K C3 C4 C5 180.000 3.00 +Q9K C4 C5 C6 180.000 3.00 +Q9K C18 O4 C17 109.526 3.00 +Q9K N2 C6 C5 126.375 3.00 +Q9K N2 C6 N6 108.871 3.00 +Q9K C5 C6 N6 124.754 3.00 +Q9K C16 N1 C2 111.524 2.42 +Q9K C16 N1 C3 114.399 3.00 +Q9K C2 N1 C3 112.636 1.50 +Q9K C8 C7 N2 132.763 1.50 +Q9K C8 C7 C10 117.356 1.50 +Q9K N2 C7 C10 109.881 1.50 +Q9K N3 C8 N4 118.852 1.50 +Q9K N3 C8 C7 123.773 1.50 +Q9K N4 C8 C7 117.375 1.50 +Q9K C7 N2 C6 106.990 3.00 +Q9K N4 C9 N5 129.210 1.50 +Q9K N4 C9 H3 115.363 1.50 +Q9K N5 C9 H3 115.427 1.50 +Q9K C19 O5 H4 109.217 3.00 +Q9K C7 C10 N5 126.355 1.50 +Q9K C7 C10 N6 106.299 1.50 +Q9K N5 C10 N6 127.346 2.27 +Q9K C20 O6 H5 109.389 3.00 +Q9K O C11 N6 108.593 1.50 +Q9K O C11 C15 106.114 1.65 +Q9K O C11 H6 109.833 2.53 +Q9K N6 C11 C15 113.836 2.21 +Q9K N6 C11 H6 109.130 1.50 +Q9K C15 C11 H6 109.222 1.50 +Q9K O C12 C13 109.116 1.52 +Q9K O C12 C14 105.318 1.50 +Q9K O C12 H7 109.120 1.50 +Q9K C13 C12 C14 114.808 2.08 +Q9K C13 C12 H7 108.980 1.50 +Q9K C14 C12 H7 109.322 2.54 +Q9K C8 N3 H8 119.818 3.00 +Q9K C8 N3 H9 119.818 3.00 +Q9K H8 N3 H9 120.363 3.00 +Q9K O1 C13 C12 111.425 3.00 +Q9K O1 C13 H10 109.289 1.50 +Q9K O1 C13 H11 109.289 1.50 +Q9K C12 C13 H10 109.295 2.17 +Q9K C12 C13 H11 109.295 2.17 +Q9K H10 C13 H11 108.243 3.00 +Q9K C12 C14 C15 102.593 1.50 +Q9K C12 C14 O2 110.713 3.00 +Q9K C12 C14 H12 110.577 3.00 +Q9K C15 C14 O2 111.671 3.00 +Q9K C15 C14 H12 110.454 1.85 +Q9K O2 C14 H12 110.541 2.08 +Q9K C11 C15 C14 101.406 1.50 +Q9K C11 C15 O3 110.814 3.00 +Q9K C11 C15 H13 110.342 1.91 +Q9K C14 C15 O3 112.677 3.00 +Q9K C14 C15 H13 110.788 1.91 +Q9K O3 C15 H13 110.904 1.50 +Q9K C8 N4 C9 118.603 1.50 +Q9K C N H14 109.340 3.00 +Q9K C N H15 109.340 3.00 +Q9K H14 N H15 108.079 3.00 +Q9K C1 C N 112.225 3.00 +Q9K C1 C H17 109.200 1.50 +Q9K C1 C H18 109.200 1.50 +Q9K N C H17 108.448 3.00 +Q9K N C H18 108.448 3.00 +Q9K H17 C H18 107.705 3.00 +Q9K C12 O C11 109.502 2.85 +Q9K C2 C1 C 114.171 3.00 +Q9K C2 C1 H19 108.948 1.50 +Q9K C2 C1 H20 108.948 1.50 +Q9K C C1 H19 108.900 1.50 +Q9K C C1 H20 108.900 1.50 +Q9K H19 C1 H20 107.601 2.35 +Q9K C17 C16 N1 113.545 1.50 +Q9K C17 C16 H21 109.117 1.50 +Q9K C17 C16 H22 109.117 1.50 +Q9K N1 C16 H21 109.070 1.50 +Q9K N1 C16 H22 109.070 1.50 +Q9K H21 C16 H22 107.704 1.50 +Q9K C20 C17 O4 105.543 1.50 +Q9K C20 C17 C16 115.315 1.50 +Q9K C20 C17 H23 109.150 1.50 +Q9K O4 C17 C16 108.990 2.06 +Q9K O4 C17 H23 109.056 2.47 +Q9K C16 C17 H23 109.032 1.50 +Q9K C19 C18 N7 113.380 2.77 +Q9K C19 C18 O4 106.114 1.65 +Q9K C19 C18 H24 109.222 1.50 +Q9K N7 C18 O4 108.577 1.50 +Q9K N7 C18 H24 109.411 1.50 +Q9K O4 C18 H24 109.833 2.53 +Q9K O5 C19 C20 112.677 3.00 +Q9K O5 C19 C18 110.814 3.00 +Q9K O5 C19 H25 110.904 1.50 +Q9K C20 C19 C18 101.406 1.50 +Q9K C20 C19 H25 110.788 1.91 +Q9K C18 C19 H25 110.342 1.91 +Q9K N1 C2 C1 113.942 3.00 +Q9K N1 C2 H26 109.048 1.50 +Q9K N1 C2 H27 109.048 1.50 +Q9K C1 C2 H26 108.861 1.50 +Q9K C1 C2 H27 108.861 1.50 +Q9K H26 C2 H27 107.637 1.50 +Q9K C19 C20 O6 111.671 3.00 +Q9K C19 C20 C17 102.511 1.50 +Q9K C19 C20 H28 110.454 1.85 +Q9K O6 C20 C17 110.821 3.00 +Q9K O6 C20 H28 110.541 2.08 +Q9K C17 C20 H28 110.726 2.46 +Q9K N8 C21 N7 113.692 1.50 +Q9K N8 C21 H29 123.359 1.50 +Q9K N7 C21 H29 122.949 1.50 +Q9K N8 C22 C23 131.998 1.50 +Q9K N8 C22 C25 110.646 1.50 +Q9K C23 C22 C25 117.356 1.50 +Q9K N9 C23 C22 123.773 1.50 +Q9K N9 C23 N10 118.852 1.50 +Q9K C22 C23 N10 117.375 1.50 +Q9K N10 C24 N11 129.210 1.50 +Q9K N10 C24 H30 115.363 1.50 +Q9K N11 C24 H30 115.427 1.50 +Q9K C22 C25 N7 105.797 1.50 +Q9K C22 C25 N11 126.355 1.50 +Q9K N7 C25 N11 127.848 1.50 +Q9K N1 C3 C4 112.240 3.00 +Q9K N1 C3 H31 108.367 1.50 +Q9K N1 C3 H32 108.367 1.50 +Q9K C4 C3 H31 109.212 1.50 +Q9K C4 C3 H32 109.212 1.50 +Q9K H31 C3 H32 107.645 1.50 +Q9K C23 N10 C24 118.603 1.50 +Q9K C25 N11 C24 111.101 1.50 +Q9K C9 N5 C10 111.101 1.50 +Q9K C6 N6 C10 107.959 2.57 +Q9K C6 N6 C11 126.303 3.00 +Q9K C10 N6 C11 125.738 3.00 +Q9K C21 N7 C25 105.958 1.50 +Q9K C21 N7 C18 127.072 3.00 +Q9K C25 N7 C18 126.969 2.94 +Q9K C22 N8 C21 103.906 1.50 +Q9K C23 N9 H33 119.818 3.00 +Q9K C23 N9 H34 119.818 3.00 +Q9K H33 N9 H34 120.363 3.00 +Q9K C13 O1 H35 109.004 3.00 +Q9K C14 O2 H36 109.389 3.00 loop_ _chem_comp_tor.comp_id @@ -359,56 +444,53 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -Q9K sp3_sp3_139 C11 C15 O3 H1 180.000 10.0 3 -Q9K sp3_sp3_55 C20 C19 O5 H4 180.000 10.0 3 -Q9K const_23 C7 C10 N5 C9 0.000 10.0 2 -Q9K const_sp2_sp2_9 C7 C10 N6 C6 0.000 5.0 2 -Q9K sp3_sp3_58 C19 C20 O6 H5 180.000 10.0 3 -Q9K sp3_sp3_125 O C11 C15 O3 -60.000 10.0 3 -Q9K sp3_sp3_2 N6 C11 O C12 -60.000 10.0 3 -Q9K sp2_sp3_7 C6 N6 C11 O 150.000 10.0 6 -Q9K sp3_sp3_115 O C12 C13 O1 180.000 10.0 3 -Q9K sp3_sp3_11 C13 C12 C14 O2 60.000 10.0 3 -Q9K sp3_sp3_5 C13 C12 O C11 180.000 10.0 3 -Q9K sp3_sp3_112 C12 C13 O1 H35 180.000 10.0 3 -Q9K sp3_sp3_20 O2 C14 C15 O3 -60.000 10.0 3 -Q9K sp3_sp3_142 C12 C14 O2 H36 180.000 10.0 3 -Q9K other_tor_1 C3 C4 C5 C6 180.000 10.0 1 -Q9K sp3_sp3_100 C5 C4 C3 N1 180.000 10.0 3 -Q9K sp3_sp3_133 C1 C N H14 180.000 10.0 3 -Q9K sp3_sp3_103 N C C1 C2 180.000 10.0 3 -Q9K sp3_sp3_91 C C1 C2 N1 180.000 10.0 3 -Q9K sp3_sp3_64 N1 C16 C17 C20 180.000 10.0 3 -Q9K sp3_sp3_50 C16 C17 C20 O6 -60.000 10.0 3 -Q9K sp3_sp3_32 N7 C18 C19 O5 -60.000 10.0 3 -Q9K sp2_sp3_1 C21 N7 C18 C19 150.000 10.0 6 -Q9K sp3_sp3_41 O5 C19 C20 O6 60.000 10.0 3 -Q9K other_tor_2 C4 C5 C6 N2 90.000 10.0 1 -Q9K const_49 N8 C21 N7 C25 0.000 10.0 2 -Q9K const_25 N7 C21 N8 C22 0.000 10.0 2 -Q9K const_40 N8 C22 C23 N9 0.000 10.0 2 -Q9K const_29 N8 C22 C25 N7 0.000 10.0 2 -Q9K const_28 C23 C22 N8 C21 180.000 10.0 2 -Q9K const_42 N9 C23 N10 C24 180.000 10.0 2 -Q9K sp2_sp2_1 C22 C23 N9 H33 180.000 5.0 2 -Q9K const_43 N11 C24 N10 C23 0.000 10.0 2 -Q9K const_45 N10 C24 N11 C25 0.000 10.0 2 -Q9K const_47 C22 C25 N11 C24 0.000 10.0 2 -Q9K const_33 C22 C25 N7 C21 0.000 10.0 2 -Q9K sp3_sp3_62 C16 C17 O4 C18 60.000 10.0 3 -Q9K sp3_sp3_25 C19 C18 O4 C17 60.000 10.0 3 -Q9K const_55 C5 C6 N6 C10 180.000 10.0 2 -Q9K const_sp2_sp2_2 C5 C6 N2 C7 180.000 5.0 2 -Q9K sp3_sp3_73 C17 C16 N1 C2 180.000 10.0 3 -Q9K sp3_sp3_79 C1 C2 N1 C16 180.000 10.0 3 -Q9K sp3_sp3_85 C4 C3 N1 C16 180.000 10.0 3 -Q9K const_sp2_sp2_5 N5 C10 C7 C8 0.000 5.0 2 -Q9K const_16 N2 C7 C8 N3 0.000 10.0 2 -Q9K const_sp2_sp2_4 C8 C7 N2 C6 180.000 5.0 2 -Q9K sp2_sp2_7 N4 C8 N3 H8 0.000 5.0 2 -Q9K const_18 N3 C8 N4 C9 180.000 10.0 2 -Q9K const_19 N5 C9 N4 C8 0.000 10.0 2 -Q9K const_21 N4 C9 N5 C10 0.000 10.0 2 +Q9K sp3_sp3_1 C11 C15 O3 H1 180.000 10.0 3 +Q9K sp3_sp3_2 C20 C19 O5 H4 180.000 10.0 3 +Q9K const_0 C7 C10 N5 C9 0.000 0.0 1 +Q9K const_1 C7 C10 N6 C6 0.000 0.0 1 +Q9K sp3_sp3_3 C19 C20 O6 H5 180.000 10.0 3 +Q9K sp3_sp3_4 O C11 C15 O3 -60.000 10.0 3 +Q9K sp3_sp3_5 N6 C11 O C12 -60.000 10.0 3 +Q9K sp2_sp3_1 C6 N6 C11 O 150.000 20.0 6 +Q9K sp3_sp3_6 O C12 C13 O1 180.000 10.0 3 +Q9K sp3_sp3_7 C13 C12 C14 O2 60.000 10.0 3 +Q9K sp3_sp3_8 C13 C12 O C11 180.000 10.0 3 +Q9K sp3_sp3_9 C12 C13 O1 H35 180.000 10.0 3 +Q9K sp3_sp3_10 O2 C14 C15 O3 -60.000 10.0 3 +Q9K sp3_sp3_11 C12 C14 O2 H36 180.000 10.0 3 +Q9K sp3_sp3_12 C1 C N H14 180.000 10.0 3 +Q9K sp3_sp3_13 N C C1 C2 180.000 10.0 3 +Q9K sp3_sp3_14 C C1 C2 N1 180.000 10.0 3 +Q9K sp3_sp3_15 N1 C16 C17 C20 180.000 10.0 3 +Q9K sp3_sp3_16 C16 C17 C20 O6 -60.000 10.0 3 +Q9K sp3_sp3_17 N7 C18 C19 O5 -60.000 10.0 3 +Q9K sp2_sp3_2 C21 N7 C18 C19 150.000 20.0 6 +Q9K sp3_sp3_18 O5 C19 C20 O6 60.000 10.0 3 +Q9K const_2 N8 C21 N7 C25 0.000 0.0 1 +Q9K const_3 N7 C21 N8 C22 0.000 0.0 1 +Q9K const_4 N8 C22 C23 N9 0.000 0.0 1 +Q9K const_5 N8 C22 C25 N7 0.000 0.0 1 +Q9K const_6 C23 C22 N8 C21 180.000 0.0 1 +Q9K const_7 N9 C23 N10 C24 180.000 0.0 1 +Q9K sp2_sp2_1 C22 C23 N9 H33 180.000 5.0 2 +Q9K const_8 N11 C24 N10 C23 0.000 0.0 1 +Q9K const_9 N10 C24 N11 C25 0.000 0.0 1 +Q9K const_10 C22 C25 N11 C24 0.000 0.0 1 +Q9K const_11 C22 C25 N7 C21 0.000 0.0 1 +Q9K sp3_sp3_19 C16 C17 O4 C18 60.000 10.0 3 +Q9K sp3_sp3_20 C19 C18 O4 C17 60.000 10.0 3 +Q9K const_12 C5 C6 N6 C10 180.000 0.0 1 +Q9K const_13 C5 C6 N2 C7 180.000 0.0 1 +Q9K sp3_sp3_21 C17 C16 N1 C2 180.000 10.0 3 +Q9K sp3_sp3_22 C1 C2 N1 C16 -60.000 10.0 3 +Q9K sp3_sp3_23 C4 C3 N1 C16 180.000 10.0 3 +Q9K const_14 N5 C10 C7 C8 0.000 0.0 1 +Q9K const_15 N2 C7 C8 N3 0.000 0.0 1 +Q9K const_16 C8 C7 N2 C6 180.000 0.0 1 +Q9K sp2_sp2_2 N4 C8 N3 H8 0.000 5.0 2 +Q9K const_17 N3 C8 N4 C9 180.000 0.0 1 +Q9K const_18 N5 C9 N4 C8 0.000 0.0 1 +Q9K const_19 N4 C9 N5 C10 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -418,15 +500,15 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -Q9K chir_1 N1 C16 C3 C2 positive -Q9K chir_2 C11 O N6 C15 negative -Q9K chir_3 C12 O C14 C13 negative -Q9K chir_4 C14 O2 C12 C15 positive -Q9K chir_5 C15 O3 C11 C14 negative -Q9K chir_6 C17 O4 C20 C16 negative -Q9K chir_7 C18 O4 N7 C19 negative -Q9K chir_8 C19 O5 C18 C20 negative -Q9K chir_9 C20 O6 C17 C19 positive +Q9K chir_1 C11 O N6 C15 negative +Q9K chir_2 C12 O C14 C13 negative +Q9K chir_3 C14 O2 C12 C15 positive +Q9K chir_4 C15 O3 C11 C14 negative +Q9K chir_5 C17 O4 C20 C16 negative +Q9K chir_6 C18 O4 N7 C19 negative +Q9K chir_7 C19 O5 C18 C20 negative +Q9K chir_8 C20 O6 C17 C19 positive +Q9K chir_9 N1 C16 C3 C2 both loop_ _chem_comp_plane_atom.comp_id @@ -434,39 +516,89 @@ _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd Q9K plan-1 C10 0.020 -Q9K plan-1 C11 0.020 -Q9K plan-1 C5 0.020 -Q9K plan-1 C6 0.020 -Q9K plan-1 C7 0.020 -Q9K plan-1 C8 0.020 -Q9K plan-1 C9 0.020 -Q9K plan-1 H3 0.020 -Q9K plan-1 N2 0.020 -Q9K plan-1 N3 0.020 -Q9K plan-1 N4 0.020 -Q9K plan-1 N5 0.020 -Q9K plan-1 N6 0.020 -Q9K plan-2 C18 0.020 -Q9K plan-2 C21 0.020 -Q9K plan-2 C22 0.020 -Q9K plan-2 C23 0.020 -Q9K plan-2 C24 0.020 -Q9K plan-2 C25 0.020 -Q9K plan-2 H29 0.020 -Q9K plan-2 H30 0.020 -Q9K plan-2 N10 0.020 -Q9K plan-2 N11 0.020 -Q9K plan-2 N7 0.020 -Q9K plan-2 N8 0.020 -Q9K plan-2 N9 0.020 -Q9K plan-3 C8 0.020 -Q9K plan-3 H8 0.020 -Q9K plan-3 H9 0.020 -Q9K plan-3 N3 0.020 +Q9K plan-1 C7 0.020 +Q9K plan-1 C8 0.020 +Q9K plan-1 C9 0.020 +Q9K plan-1 H3 0.020 +Q9K plan-1 N2 0.020 +Q9K plan-1 N3 0.020 +Q9K plan-1 N4 0.020 +Q9K plan-1 N5 0.020 +Q9K plan-1 N6 0.020 +Q9K plan-2 C10 0.020 +Q9K plan-2 C11 0.020 +Q9K plan-2 C5 0.020 +Q9K plan-2 C6 0.020 +Q9K plan-2 C7 0.020 +Q9K plan-2 C8 0.020 +Q9K plan-2 N2 0.020 +Q9K plan-2 N5 0.020 +Q9K plan-2 N6 0.020 +Q9K plan-3 C18 0.020 +Q9K plan-3 C21 0.020 +Q9K plan-3 C22 0.020 +Q9K plan-3 C23 0.020 +Q9K plan-3 C25 0.020 +Q9K plan-3 H29 0.020 +Q9K plan-3 N11 0.020 +Q9K plan-3 N7 0.020 +Q9K plan-3 N8 0.020 +Q9K plan-4 C22 0.020 Q9K plan-4 C23 0.020 -Q9K plan-4 H33 0.020 -Q9K plan-4 H34 0.020 -Q9K plan-4 N9 0.020 +Q9K plan-4 C24 0.020 +Q9K plan-4 C25 0.020 +Q9K plan-4 H30 0.020 +Q9K plan-4 N10 0.020 +Q9K plan-4 N11 0.020 +Q9K plan-4 N7 0.020 +Q9K plan-4 N8 0.020 +Q9K plan-4 N9 0.020 +Q9K plan-5 C8 0.020 +Q9K plan-5 H8 0.020 +Q9K plan-5 H9 0.020 +Q9K plan-5 N3 0.020 +Q9K plan-6 C23 0.020 +Q9K plan-6 H33 0.020 +Q9K plan-6 H34 0.020 +Q9K plan-6 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +Q9K ring-1 C7 YES +Q9K ring-1 C8 YES +Q9K ring-1 C9 YES +Q9K ring-1 C10 YES +Q9K ring-1 N4 YES +Q9K ring-1 N5 YES +Q9K ring-2 C6 YES +Q9K ring-2 C7 YES +Q9K ring-2 N2 YES +Q9K ring-2 C10 YES +Q9K ring-2 N6 YES +Q9K ring-3 C11 NO +Q9K ring-3 C12 NO +Q9K ring-3 C14 NO +Q9K ring-3 C15 NO +Q9K ring-3 O NO +Q9K ring-4 O4 NO +Q9K ring-4 C17 NO +Q9K ring-4 C18 NO +Q9K ring-4 C19 NO +Q9K ring-4 C20 NO +Q9K ring-5 C21 YES +Q9K ring-5 C22 YES +Q9K ring-5 C25 YES +Q9K ring-5 N7 YES +Q9K ring-5 N8 YES +Q9K ring-6 C22 YES +Q9K ring-6 C23 YES +Q9K ring-6 C24 YES +Q9K ring-6 C25 YES +Q9K ring-6 N10 YES +Q9K ring-6 N11 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -474,19 +606,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -Q9K InChI InChI 1.03 InChI=1S/C26H34N12O7/c27-4-2-6-36(7-12-17(40)19(42)25(44-12)37-11-34-15-21(28)30-9-32-23(15)37)5-1-3-14-35-16-22(29)31-10-33-24(16)38(14)26-20(43)18(41)13(8-39)45-26/h9-13,17-20,25-26,39-43H,2,4-8,27H2,(H2,28,30,32)(H2,29,31,33)/t12-,13-,17-,18-,19-,20-,25-,26-/m1/s1 -Q9K InChIKey InChI 1.03 WXECJKFATFMCJP-DQSURDJZSA-N -Q9K SMILES_CANONICAL CACTVS 3.385 NCCCN(CC#Cc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56 -Q9K SMILES CACTVS 3.385 NCCCN(CC#Cc1nc2c(N)ncnc2n1[CH]3O[CH](CO)[CH](O)[CH]3O)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56 -Q9K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN(CCCN)CC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)O)N)O)O)N -Q9K SMILES "OpenEye OEToolkits" 2.0.7 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCCN)CC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CO)O)O)N)O)O)N +Q9K InChI InChI 1.03 "InChI=1S/C26H34N12O7/c27-4-2-6-36(7-12-17(40)19(42)25(44-12)37-11-34-15-21(28)30-9-32-23(15)37)5-1-3-14-35-16-22(29)31-10-33-24(16)38(14)26-20(43)18(41)13(8-39)45-26/h9-13,17-20,25-26,39-43H,2,4-8,27H2,(H2,28,30,32)(H2,29,31,33)/t12-,13-,17-,18-,19-,20-,25-,26-/m1/s1" +Q9K InChIKey InChI 1.03 WXECJKFATFMCJP-DQSURDJZSA-N +Q9K SMILES_CANONICAL CACTVS 3.385 "NCCCN(CC#Cc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56" +Q9K SMILES CACTVS 3.385 "NCCCN(CC#Cc1nc2c(N)ncnc2n1[CH]3O[CH](CO)[CH](O)[CH]3O)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56" +Q9K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN(CCCN)CC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)O)N)O)O)N" +Q9K SMILES "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCCN)CC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CO)O)O)N)O)O)N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -Q9K acedrg 243 "dictionary generator" -Q9K acedrg_database 11 "data source" -Q9K rdkit 2017.03.2 "Chemoinformatics tool" -Q9K refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +Q9K acedrg 326 "dictionary generator" +Q9K acedrg_database 12 "data source" +Q9K rdkit 2023.03.3 "Chemoinformatics tool" +Q9K servalcat 0.4.120 'optimization tool' diff --git a/q/Q9N.cif b/q/Q9N.cif index fbba140e9..b1d8a86ab 100644 --- a/q/Q9N.cif +++ b/q/Q9N.cif @@ -7,196 +7,283 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -Q9N Q9N ~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-4-azanyl-butanamide NON-POLYMER 81 47 . +Q9N Q9N "~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-4-azanyl-butanamide" NON-POLYMER 81 47 . data_comp_Q9N loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -Q9N O3 O OH1 0 18.014 7.036 15.427 -Q9N C4 C CH2 0 15.644 7.790 12.761 -Q9N C5 C CH1 0 17.059 7.763 13.302 -Q9N O4 O O2 0 14.321 9.856 10.728 -Q9N C6 C CH1 0 18.602 9.470 13.630 -Q9N N1 N NH1 0 14.824 6.721 13.294 -Q9N C7 C CH1 0 17.754 9.428 14.897 -Q9N C8 C CH1 0 17.176 8.010 14.813 -Q9N N2 N NT 0 18.930 10.821 13.167 -Q9N C9 C CR5 0 18.118 11.744 12.521 -Q9N O5 O O2 0 16.761 9.066 9.722 -Q9N C10 C CR56 0 20.038 12.698 12.769 -Q9N O6 O OH1 0 18.442 10.024 7.218 -Q9N C11 C CR56 0 20.148 11.436 13.332 -Q9N C12 C CR16 0 22.258 11.778 13.905 -Q9N N3 N NRD5 0 18.757 12.889 12.254 -Q9N C13 C CR6 0 21.183 13.525 12.813 -Q9N O7 O OH1 0 15.829 10.123 6.423 -Q9N C14 C CSP 0 16.760 11.519 12.141 -Q9N C15 C CSP 0 15.620 11.604 11.692 -Q9N N4 N NRD6 0 21.242 10.914 13.921 -Q9N N N NT2 0 16.490 2.295 15.820 -Q9N C C CH2 0 16.051 3.454 15.037 -Q9N O O O 0 15.743 5.064 12.069 -Q9N C1 C CH2 0 14.889 3.177 14.097 -Q9N C16 C CH2 0 14.347 11.248 11.039 -Q9N C17 C CH2 0 14.427 9.545 9.319 -Q9N C18 C CH1 0 15.846 9.757 8.833 -Q9N C19 C CH1 0 17.828 8.496 8.995 -Q9N C2 C CH2 0 14.113 4.428 13.706 -Q9N C20 C CH1 0 17.651 8.897 7.529 -Q9N C21 C CH1 0 16.147 9.184 7.443 -Q9N C22 C CR15 0 17.022 6.088 8.665 -Q9N C23 C CR56 0 18.286 5.052 10.047 -Q9N C24 C CR56 0 18.632 6.387 10.134 -Q9N C25 C CR16 0 20.172 5.982 11.667 -Q9N C26 C CR6 0 18.988 4.149 10.875 -Q9N C3 C C 0 14.959 5.431 12.944 -Q9N N10 N NRD6 0 19.946 4.658 11.691 -Q9N N11 N NH2 0 18.761 2.838 10.896 -Q9N N5 N NRD6 0 22.302 13.023 13.402 -Q9N N6 N NH2 0 21.223 14.758 12.314 -Q9N N7 N NT 0 17.824 7.048 9.246 -Q9N N8 N NRD5 0 17.270 4.880 9.115 -Q9N N9 N NRD6 0 19.576 6.922 10.932 -Q9N O1 O O2 0 17.829 8.804 12.655 -Q9N O2 O OH1 0 18.541 9.649 16.048 -Q9N H1 H H 0 18.787 7.051 15.075 -Q9N H2 H H 0 15.669 7.709 11.783 -Q9N H3 H H 0 15.226 8.648 12.994 -Q9N H4 H H 0 17.469 6.890 13.088 -Q9N H5 H H 0 19.439 8.962 13.789 -Q9N H6 H H 0 14.186 6.951 13.882 -Q9N H7 H H 0 17.025 10.103 14.848 -Q9N H8 H H 0 16.277 7.989 15.233 -Q9N H9 H H 0 19.242 9.772 7.083 -Q9N H10 H H 0 23.059 11.472 14.305 -Q9N H11 H H 0 14.988 10.238 6.411 -Q9N H12 H H 0 17.357 2.351 16.009 -Q9N H13 H H 0 16.054 2.252 16.593 -Q9N H15 H H 0 16.808 3.780 14.510 -Q9N H16 H H 0 15.789 4.168 15.655 -Q9N H17 H H 0 14.279 2.547 14.533 -Q9N H18 H H 0 15.236 2.748 13.287 -Q9N H19 H H 0 13.596 11.456 11.645 -Q9N H20 H H 0 14.240 11.792 10.218 -Q9N H21 H H 0 13.813 10.109 8.799 -Q9N H22 H H 0 14.171 8.609 9.174 -Q9N H23 H H 0 16.049 10.716 8.843 -Q9N H24 H H 0 18.677 8.874 9.319 -Q9N H25 H H 0 13.761 4.849 14.518 -Q9N H26 H H 0 13.349 4.169 13.148 -Q9N H27 H H 0 17.893 8.142 6.930 -Q9N H28 H H 0 15.641 8.345 7.301 -Q9N H29 H H 0 16.369 6.265 8.011 -Q9N H30 H H 0 20.847 6.290 12.251 -Q9N H31 H H 0 18.691 2.421 11.664 -Q9N H32 H H 0 18.683 2.398 10.141 -Q9N H33 H H 0 21.640 15.392 12.754 -Q9N H34 H H 0 20.831 14.929 11.549 -Q9N H35 H H 0 18.041 9.929 16.676 +Q9N O3 O1 O OH1 0 -0.003 -0.718 0.533 +Q9N C4 C1 C CH2 0 3.664 -1.036 0.443 +Q9N C5 C2 C CH1 0 2.377 -0.338 0.856 +Q9N O4 O2 O O2 0 -3.091 3.774 1.171 +Q9N C6 C3 C CH1 0 1.680 1.865 0.421 +Q9N N1 N1 N NH1 0 3.496 -2.460 0.171 +Q9N C7 C4 C CH1 0 1.198 1.020 -0.758 +Q9N C8 C5 C CH1 0 1.205 -0.391 -0.148 +Q9N N2 N2 N NH0 0 2.255 3.144 0.007 +Q9N C9 C6 C CR5 0 1.591 4.348 0.031 +Q9N O5 O3 O O2 0 -4.247 1.312 0.705 +Q9N C10 C7 C CR56 0 3.581 4.727 -0.759 +Q9N O6 O4 O OH1 0 -3.910 -1.914 2.182 +Q9N C11 C8 C CR56 0 3.515 3.372 -0.499 +Q9N C12 C9 C CR16 0 5.582 3.062 -1.204 +Q9N N3 N3 N N20 0 2.384 5.316 -0.424 +Q9N C13 C10 C CR6 0 4.784 5.234 -1.286 +Q9N O7 O5 O OH1 0 -5.081 0.116 3.558 +Q9N C14 C11 C CSP 0 0.255 4.548 0.477 +Q9N C15 C12 C CSP 0 -0.871 4.706 0.850 +Q9N N4 N4 N N20 0 4.498 2.479 -0.704 +Q9N N N5 N N32 0 -0.509 -5.196 -0.231 +Q9N C C13 C CH2 0 0.899 -4.814 -0.413 +Q9N O O6 O O 0 3.797 -3.300 2.268 +Q9N C1 C14 C CH2 0 1.838 -5.314 0.687 +Q9N C16 C15 C CH2 0 -2.246 4.918 1.315 +Q9N C17 C16 C CH2 0 -2.860 2.703 2.109 +Q9N C18 C17 C CH1 0 -4.019 1.736 2.068 +Q9N C19 C18 C CH1 0 -4.234 -0.108 0.588 +Q9N C2 C19 C CH2 0 3.287 -4.877 0.545 +Q9N C20 C20 C CH1 0 -3.490 -0.611 1.828 +Q9N C21 C21 C CH1 0 -3.867 0.440 2.885 +Q9N C22 C22 C CR15 0 -2.997 0.339 -1.599 +Q9N C23 C23 C CR56 0 -2.871 -1.612 -2.429 +Q9N C24 C24 C CR56 0 -3.539 -1.748 -1.226 +Q9N C25 C25 C CR16 0 -3.751 -3.926 -1.506 +Q9N C26 C26 C CR6 0 -2.657 -2.775 -3.192 +Q9N C3 C27 C C 0 3.554 -3.481 1.066 +Q9N N10 N6 N N20 0 -3.122 -3.944 -2.687 +Q9N N11 N7 N NH2 0 -2.028 -2.784 -4.367 +Q9N N5 N8 N N20 0 5.788 4.349 -1.504 +Q9N N6 N9 N NH2 0 4.980 6.518 -1.586 +Q9N N7 N10 N NH0 0 -3.613 -0.483 -0.688 +Q9N N8 N11 N N20 0 -2.532 -0.286 -2.652 +Q9N N9 N12 N N20 0 -4.008 -2.896 -0.706 +Q9N O1 O7 O O2 0 2.659 1.065 1.076 +Q9N O2 O8 O OH1 0 -0.070 1.483 -1.175 +Q9N H1 H1 H H 0 -0.623 -0.864 -0.016 +Q9N H2 H2 H H 0 4.015 -0.597 -0.364 +Q9N H3 H3 H H 0 4.327 -0.923 1.162 +Q9N H4 H4 H H 0 2.087 -0.731 1.710 +Q9N H5 H5 H H 0 0.905 2.031 1.059 +Q9N H6 H6 H H 0 3.343 -2.641 -0.669 +Q9N H7 H7 H H 0 1.850 1.077 -1.504 +Q9N H8 H8 H H 0 1.369 -1.060 -0.861 +Q9N H9 H9 H H 0 -3.568 -2.487 1.668 +Q9N H10 H10 H H 0 6.313 2.485 -1.372 +Q9N H11 H11 H H 0 -5.196 0.616 4.225 +Q9N H12 H12 H H 0 -0.969 -4.944 -0.939 +Q9N H13 H13 H H 0 -0.845 -4.775 0.468 +Q9N H15 H15 H H 0 1.199 -5.168 -1.280 +Q9N H16 H16 H H 0 0.941 -3.833 -0.463 +Q9N H17 H17 H H 0 1.494 -5.002 1.553 +Q9N H18 H18 H H 0 1.803 -6.295 0.702 +Q9N H19 H19 H H 0 -2.228 5.197 2.257 +Q9N H20 H20 H H 0 -2.639 5.655 0.804 +Q9N H21 H21 H H 0 -2.028 2.235 1.876 +Q9N H22 H22 H H 0 -2.770 3.061 3.021 +Q9N H23 H23 H H 0 -4.820 2.222 2.389 +Q9N H24 H24 H H 0 -5.190 -0.457 0.607 +Q9N H25 H25 H H 0 3.853 -5.507 1.039 +Q9N H26 H26 H H 0 3.551 -4.925 -0.400 +Q9N H27 H27 H H 0 -2.512 -0.596 1.662 +Q9N H28 H28 H H 0 -3.136 0.521 3.551 +Q9N H29 H29 H H 0 -2.904 1.268 -1.474 +Q9N H30 H30 H H 0 -4.057 -4.766 -1.197 +Q9N H31 H31 H H 0 -1.919 -3.540 -4.807 +Q9N H32 H32 H H 0 -1.720 -2.032 -4.707 +Q9N H33 H33 H H 0 5.750 6.784 -1.921 +Q9N H34 H34 H H 0 4.336 7.104 -1.450 +Q9N H35 H35 H H 0 -0.261 1.142 -1.919 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +Q9N O3 O(C[5]C[5]2H)(H) +Q9N C4 C(C[5]C[5]O[5]H)(NCH)(H)2 +Q9N C5 C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H){1|N<3>,1|O<2>,2|H<1>} +Q9N O4 O(CC[5]HH)(CCHH) +Q9N C6 C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<2>,1|C<3>,1|C<4>,1|O<2>,2|H<1>,2|N<2>} +Q9N N1 N(CC[5]HH)(CCO)(H) +Q9N C7 C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +Q9N C8 C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +Q9N N2 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]C){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +Q9N C9 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(CC){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +Q9N O5 O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +Q9N C10 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>} +Q9N O6 O(C[5]C[5]2H)(H) +Q9N C11 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<2>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,2|H<1>} +Q9N C12 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +Q9N N3 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<4>,1|N<3>,2|N<2>} +Q9N C13 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +Q9N O7 O(C[5]C[5]2H)(H) +Q9N C14 C(C[5a]N[5a]2)(CC) +Q9N C15 C(CC[5a])(CHHO) +Q9N N4 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +Q9N N N(CCHH)(H)2 +Q9N C C(CCHH)(NHH)(H)2 +Q9N O O(CCN) +Q9N C1 C(CCHH)(CHHN)(H)2 +Q9N C16 C(CC)(OC)(H)2 +Q9N C17 C(C[5]C[5]O[5]H)(OC)(H)2 +Q9N C18 C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +Q9N C19 C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +Q9N C2 C(CCHH)(CNO)(H)2 +Q9N C20 C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +Q9N C21 C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +Q9N C22 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +Q9N C23 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +Q9N C24 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +Q9N C25 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +Q9N C26 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +Q9N C3 C(CCHH)(NCH)(O) +Q9N N10 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +Q9N N11 N(C[6a]C[5a,6a]N[6a])(H)2 +Q9N N5 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +Q9N N6 N(C[6a]C[5a,6a]N[6a])(H)2 +Q9N N7 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +Q9N N8 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +Q9N N9 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +Q9N O1 O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +Q9N O2 O(C[5]C[5]2H)(H) +Q9N H1 H(OC[5]) +Q9N H2 H(CC[5]HN) +Q9N H3 H(CC[5]HN) +Q9N H4 H(C[5]C[5]O[5]C) +Q9N H5 H(C[5]N[5a]C[5]O[5]) +Q9N H6 H(NCC) +Q9N H7 H(C[5]C[5]2O) +Q9N H8 H(C[5]C[5]2O) +Q9N H9 H(OC[5]) +Q9N H10 H(C[6a]N[6a]2) +Q9N H11 H(OC[5]) +Q9N H12 H(NCH) +Q9N H13 H(NCH) +Q9N H15 H(CCHN) +Q9N H16 H(CCHN) +Q9N H17 H(CCCH) +Q9N H18 H(CCCH) +Q9N H19 H(CCHO) +Q9N H20 H(CCHO) +Q9N H21 H(CC[5]HO) +Q9N H22 H(CC[5]HO) +Q9N H23 H(C[5]C[5]O[5]C) +Q9N H24 H(C[5]N[5a]C[5]O[5]) +Q9N H25 H(CCCH) +Q9N H26 H(CCCH) +Q9N H27 H(C[5]C[5]2O) +Q9N H28 H(C[5]C[5]2O) +Q9N H29 H(C[5a]N[5a]2) +Q9N H30 H(C[6a]N[6a]2) +Q9N H31 H(NC[6a]H) +Q9N H32 H(NC[6a]H) +Q9N H33 H(NC[6a]H) +Q9N H34 H(NC[6a]H) +Q9N H35 H(OC[5]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -Q9N C26 N11 SINGLE n 1.330 0.0100 1.330 0.0100 -Q9N C23 N8 SINGLE y 1.388 0.0100 1.388 0.0100 -Q9N C22 N8 DOUBLE y 1.310 0.0100 1.310 0.0100 -Q9N C23 C26 DOUBLE y 1.408 0.0100 1.408 0.0100 -Q9N C26 N10 SINGLE y 1.354 0.0100 1.354 0.0100 -Q9N C23 C24 SINGLE y 1.381 0.0100 1.381 0.0100 -Q9N C22 N7 SINGLE y 1.372 0.0200 1.372 0.0200 -Q9N O6 C20 SINGLE n 1.411 0.0100 1.411 0.0100 -Q9N C20 C21 SINGLE n 1.531 0.0100 1.531 0.0100 -Q9N C19 C20 SINGLE n 1.525 0.0100 1.525 0.0100 -Q9N C25 N10 DOUBLE y 1.339 0.0100 1.339 0.0100 -Q9N O7 C21 SINGLE n 1.422 0.0100 1.422 0.0100 -Q9N C24 N7 SINGLE y 1.372 0.0100 1.372 0.0100 -Q9N C24 N9 DOUBLE y 1.343 0.0100 1.343 0.0100 -Q9N C19 N7 SINGLE n 1.458 0.0200 1.458 0.0200 -Q9N C18 C21 SINGLE n 1.535 0.0100 1.535 0.0100 -Q9N C25 N9 SINGLE y 1.330 0.0100 1.330 0.0100 -Q9N O5 C19 SINGLE n 1.409 0.0100 1.409 0.0100 -Q9N O5 C18 SINGLE n 1.451 0.0100 1.451 0.0100 -Q9N C17 C18 SINGLE n 1.511 0.0128 1.511 0.0128 -Q9N O4 C17 SINGLE n 1.430 0.0192 1.430 0.0192 -Q9N C13 N6 SINGLE n 1.330 0.0100 1.330 0.0100 -Q9N C13 N5 SINGLE y 1.354 0.0100 1.354 0.0100 -Q9N C10 C13 DOUBLE y 1.409 0.0100 1.409 0.0100 -Q9N O4 C16 SINGLE n 1.418 0.0110 1.418 0.0110 -Q9N C12 N5 DOUBLE y 1.339 0.0100 1.339 0.0100 -Q9N C10 N3 SINGLE y 1.391 0.0100 1.391 0.0100 -Q9N C9 N3 DOUBLE y 1.333 0.0200 1.333 0.0200 -Q9N C10 C11 SINGLE y 1.383 0.0100 1.383 0.0100 -Q9N O C3 DOUBLE n 1.229 0.0102 1.229 0.0102 -Q9N C12 N4 SINGLE y 1.330 0.0100 1.330 0.0100 +Q9N C26 N11 SINGLE n 1.332 0.0107 1.332 0.0107 +Q9N C23 N8 SINGLE y 1.388 0.0100 1.388 0.0100 +Q9N C22 N8 DOUBLE y 1.311 0.0100 1.311 0.0100 +Q9N C23 C26 DOUBLE y 1.407 0.0100 1.407 0.0100 +Q9N C26 N10 SINGLE y 1.355 0.0106 1.355 0.0106 +Q9N C23 C24 SINGLE y 1.382 0.0100 1.382 0.0100 +Q9N C22 N7 SINGLE y 1.371 0.0100 1.371 0.0100 +Q9N O6 C20 SINGLE n 1.412 0.0100 1.412 0.0100 +Q9N C20 C21 SINGLE n 1.532 0.0103 1.532 0.0103 +Q9N C19 C20 SINGLE n 1.528 0.0100 1.528 0.0100 +Q9N C25 N10 DOUBLE y 1.338 0.0100 1.338 0.0100 +Q9N O7 C21 SINGLE n 1.422 0.0100 1.422 0.0100 +Q9N C24 N7 SINGLE y 1.374 0.0101 1.374 0.0101 +Q9N C24 N9 DOUBLE y 1.344 0.0100 1.344 0.0100 +Q9N C19 N7 SINGLE n 1.462 0.0102 1.462 0.0102 +Q9N C18 C21 SINGLE n 1.532 0.0100 1.532 0.0100 +Q9N C25 N9 SINGLE y 1.329 0.0100 1.329 0.0100 +Q9N O5 C19 SINGLE n 1.423 0.0100 1.423 0.0100 +Q9N O5 C18 SINGLE n 1.444 0.0100 1.444 0.0100 +Q9N C17 C18 SINGLE n 1.503 0.0100 1.503 0.0100 +Q9N O4 C17 SINGLE n 1.421 0.0171 1.421 0.0171 +Q9N C13 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +Q9N C13 N5 SINGLE y 1.355 0.0106 1.355 0.0106 +Q9N C10 C13 DOUBLE y 1.408 0.0100 1.408 0.0100 +Q9N O4 C16 SINGLE n 1.419 0.0113 1.419 0.0113 +Q9N C12 N5 DOUBLE y 1.338 0.0100 1.338 0.0100 +Q9N C10 N3 SINGLE y 1.381 0.0200 1.381 0.0200 +Q9N C9 N3 DOUBLE y 1.331 0.0146 1.331 0.0146 +Q9N C10 C11 SINGLE y 1.383 0.0118 1.383 0.0118 +Q9N O C3 DOUBLE n 1.234 0.0183 1.234 0.0183 +Q9N C12 N4 SINGLE y 1.329 0.0100 1.329 0.0100 Q9N C15 C16 SINGLE n 1.464 0.0100 1.464 0.0100 -Q9N C9 C14 SINGLE n 1.425 0.0114 1.425 0.0114 -Q9N N2 C9 SINGLE y 1.376 0.0200 1.376 0.0200 -Q9N C14 C15 TRIPLE n 1.192 0.0100 1.192 0.0100 -Q9N C11 N4 DOUBLE y 1.341 0.0100 1.341 0.0100 -Q9N N2 C11 SINGLE y 1.372 0.0100 1.372 0.0100 -Q9N C5 O1 SINGLE n 1.446 0.0100 1.446 0.0100 -Q9N C6 O1 SINGLE n 1.412 0.0100 1.412 0.0100 -Q9N N1 C3 SINGLE n 1.338 0.0118 1.338 0.0118 -Q9N C2 C3 SINGLE n 1.514 0.0100 1.514 0.0100 -Q9N C4 N1 SINGLE n 1.447 0.0100 1.447 0.0100 -Q9N C4 C5 SINGLE n 1.514 0.0100 1.514 0.0100 -Q9N C6 N2 SINGLE n 1.451 0.0191 1.451 0.0191 -Q9N C1 C2 SINGLE n 1.521 0.0100 1.521 0.0100 -Q9N C5 C8 SINGLE n 1.528 0.0117 1.528 0.0117 -Q9N C6 C7 SINGLE n 1.527 0.0100 1.527 0.0100 -Q9N C7 C8 SINGLE n 1.531 0.0100 1.531 0.0100 -Q9N C7 O2 SINGLE n 1.411 0.0100 1.411 0.0100 -Q9N C C1 SINGLE n 1.517 0.0197 1.517 0.0197 -Q9N O3 C8 SINGLE n 1.422 0.0100 1.422 0.0100 -Q9N N C SINGLE n 1.466 0.0117 1.466 0.0117 -Q9N O3 H1 SINGLE n 0.970 0.0120 0.849 0.0200 -Q9N C4 H2 SINGLE n 1.089 0.0100 0.982 0.0110 -Q9N C4 H3 SINGLE n 1.089 0.0100 0.982 0.0110 -Q9N C5 H4 SINGLE n 1.089 0.0100 0.988 0.0100 -Q9N C6 H5 SINGLE n 1.089 0.0100 0.993 0.0200 -Q9N N1 H6 SINGLE n 1.016 0.0100 0.897 0.0200 -Q9N C7 H7 SINGLE n 1.089 0.0100 0.994 0.0200 -Q9N C8 H8 SINGLE n 1.089 0.0100 0.992 0.0200 -Q9N O6 H9 SINGLE n 0.970 0.0120 0.849 0.0200 -Q9N C12 H10 SINGLE n 1.082 0.0130 0.945 0.0200 -Q9N O7 H11 SINGLE n 0.970 0.0120 0.849 0.0200 -Q9N N H12 SINGLE n 1.036 0.0160 0.888 0.0200 -Q9N N H13 SINGLE n 1.036 0.0160 0.888 0.0200 -Q9N C H15 SINGLE n 1.089 0.0100 0.979 0.0106 -Q9N C H16 SINGLE n 1.089 0.0100 0.979 0.0106 -Q9N C1 H17 SINGLE n 1.089 0.0100 0.980 0.0160 -Q9N C1 H18 SINGLE n 1.089 0.0100 0.980 0.0160 -Q9N C16 H19 SINGLE n 1.089 0.0100 0.985 0.0100 -Q9N C16 H20 SINGLE n 1.089 0.0100 0.985 0.0100 -Q9N C17 H21 SINGLE n 1.089 0.0100 0.981 0.0200 -Q9N C17 H22 SINGLE n 1.089 0.0100 0.981 0.0200 -Q9N C18 H23 SINGLE n 1.089 0.0100 0.981 0.0200 -Q9N C19 H24 SINGLE n 1.089 0.0100 0.984 0.0200 -Q9N C2 H25 SINGLE n 1.089 0.0100 0.981 0.0185 -Q9N C2 H26 SINGLE n 1.089 0.0100 0.981 0.0185 -Q9N C20 H27 SINGLE n 1.089 0.0100 0.994 0.0200 -Q9N C21 H28 SINGLE n 1.089 0.0100 0.992 0.0200 -Q9N C22 H29 SINGLE n 1.082 0.0130 0.942 0.0170 -Q9N C25 H30 SINGLE n 1.082 0.0130 0.945 0.0200 -Q9N N11 H31 SINGLE n 1.016 0.0100 0.877 0.0200 -Q9N N11 H32 SINGLE n 1.016 0.0100 0.877 0.0200 -Q9N N6 H33 SINGLE n 1.016 0.0100 0.877 0.0200 -Q9N N6 H34 SINGLE n 1.016 0.0100 0.877 0.0200 -Q9N O2 H35 SINGLE n 0.970 0.0120 0.849 0.0200 +Q9N C9 C14 SINGLE n 1.421 0.0100 1.421 0.0100 +Q9N N2 C9 SINGLE y 1.371 0.0100 1.371 0.0100 +Q9N C14 C15 TRIPLE n 1.196 0.0100 1.196 0.0100 +Q9N C11 N4 DOUBLE y 1.343 0.0114 1.343 0.0114 +Q9N N2 C11 SINGLE y 1.373 0.0100 1.373 0.0100 +Q9N C5 O1 SINGLE n 1.444 0.0100 1.444 0.0100 +Q9N C6 O1 SINGLE n 1.423 0.0100 1.423 0.0100 +Q9N N1 C3 SINGLE n 1.345 0.0144 1.345 0.0144 +Q9N C2 C3 SINGLE n 1.510 0.0100 1.510 0.0100 +Q9N C4 N1 SINGLE n 1.456 0.0100 1.456 0.0100 +Q9N C4 C5 SINGLE n 1.516 0.0100 1.516 0.0100 +Q9N C6 N2 SINGLE n 1.457 0.0116 1.457 0.0116 +Q9N C1 C2 SINGLE n 1.507 0.0200 1.507 0.0200 +Q9N C5 C8 SINGLE n 1.527 0.0143 1.527 0.0143 +Q9N C6 C7 SINGLE n 1.530 0.0107 1.530 0.0107 +Q9N C7 C8 SINGLE n 1.532 0.0103 1.532 0.0103 +Q9N C7 O2 SINGLE n 1.412 0.0100 1.412 0.0100 +Q9N C C1 SINGLE n 1.519 0.0200 1.519 0.0200 +Q9N O3 C8 SINGLE n 1.422 0.0100 1.422 0.0100 +Q9N N C SINGLE n 1.467 0.0200 1.467 0.0200 +Q9N O3 H1 SINGLE n 0.972 0.0180 0.839 0.0200 +Q9N C4 H2 SINGLE n 1.092 0.0100 0.984 0.0100 +Q9N C4 H3 SINGLE n 1.092 0.0100 0.984 0.0100 +Q9N C5 H4 SINGLE n 1.092 0.0100 0.983 0.0193 +Q9N C6 H5 SINGLE n 1.092 0.0100 1.016 0.0200 +Q9N N1 H6 SINGLE n 1.013 0.0120 0.870 0.0200 +Q9N C7 H7 SINGLE n 1.092 0.0100 0.991 0.0200 +Q9N C8 H8 SINGLE n 1.092 0.0100 0.991 0.0200 +Q9N O6 H9 SINGLE n 0.972 0.0180 0.839 0.0200 +Q9N C12 H10 SINGLE n 1.085 0.0150 0.946 0.0200 +Q9N O7 H11 SINGLE n 0.972 0.0180 0.839 0.0200 +Q9N N H12 SINGLE n 1.018 0.0520 0.881 0.0200 +Q9N N H13 SINGLE n 1.018 0.0520 0.881 0.0200 +Q9N C H15 SINGLE n 1.092 0.0100 0.983 0.0200 +Q9N C H16 SINGLE n 1.092 0.0100 0.983 0.0200 +Q9N C1 H17 SINGLE n 1.092 0.0100 0.982 0.0161 +Q9N C1 H18 SINGLE n 1.092 0.0100 0.982 0.0161 +Q9N C16 H19 SINGLE n 1.092 0.0100 0.980 0.0185 +Q9N C16 H20 SINGLE n 1.092 0.0100 0.980 0.0185 +Q9N C17 H21 SINGLE n 1.092 0.0100 0.981 0.0200 +Q9N C17 H22 SINGLE n 1.092 0.0100 0.981 0.0200 +Q9N C18 H23 SINGLE n 1.092 0.0100 0.990 0.0200 +Q9N C19 H24 SINGLE n 1.092 0.0100 1.016 0.0200 +Q9N C2 H25 SINGLE n 1.092 0.0100 0.981 0.0172 +Q9N C2 H26 SINGLE n 1.092 0.0100 0.981 0.0172 +Q9N C20 H27 SINGLE n 1.092 0.0100 0.991 0.0200 +Q9N C21 H28 SINGLE n 1.092 0.0100 0.991 0.0200 +Q9N C22 H29 SINGLE n 1.085 0.0150 0.942 0.0168 +Q9N C25 H30 SINGLE n 1.085 0.0150 0.946 0.0200 +Q9N N11 H31 SINGLE n 1.013 0.0120 0.880 0.0200 +Q9N N11 H32 SINGLE n 1.013 0.0120 0.880 0.0200 +Q9N N6 H33 SINGLE n 1.013 0.0120 0.880 0.0200 +Q9N N6 H34 SINGLE n 1.013 0.0120 0.880 0.0200 +Q9N O2 H35 SINGLE n 0.972 0.0180 0.839 0.0200 loop_ _chem_comp_angle.comp_id @@ -205,156 +292,156 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -Q9N C8 O3 H1 108.744 3.00 -Q9N N1 C4 C5 112.618 1.57 -Q9N N1 C4 H2 108.315 1.50 -Q9N N1 C4 H3 108.315 1.50 -Q9N C5 C4 H2 109.022 1.50 -Q9N C5 C4 H3 109.022 1.50 -Q9N H2 C4 H3 108.479 1.50 -Q9N O1 C5 C4 108.989 1.51 -Q9N O1 C5 C8 105.508 1.50 -Q9N O1 C5 H4 109.115 1.50 -Q9N C4 C5 C8 115.298 1.50 -Q9N C4 C5 H4 109.467 1.50 -Q9N C8 C5 H4 109.143 1.50 -Q9N C17 O4 C16 112.659 1.50 -Q9N O1 C6 N2 108.167 1.51 -Q9N O1 C6 C7 106.047 1.50 -Q9N O1 C6 H5 109.807 1.50 -Q9N N2 C6 C7 113.752 2.20 -Q9N N2 C6 H5 109.246 1.50 -Q9N C7 C6 H5 109.015 1.50 -Q9N C3 N1 C4 122.965 1.78 -Q9N C3 N1 H6 118.700 1.94 -Q9N C4 N1 H6 118.335 2.47 -Q9N C6 C7 C8 101.239 1.50 -Q9N C6 C7 O2 111.715 2.69 -Q9N C6 C7 H7 110.636 1.70 -Q9N C8 C7 O2 112.782 2.45 -Q9N C8 C7 H7 110.596 1.51 -Q9N O2 C7 H7 110.448 1.97 -Q9N C5 C8 C7 102.352 1.50 -Q9N C5 C8 O3 110.985 2.41 -Q9N C5 C8 H8 110.624 1.81 -Q9N C7 C8 O3 111.581 2.83 -Q9N C7 C8 H8 110.504 1.75 -Q9N O3 C8 H8 110.380 1.67 -Q9N C9 N2 C11 107.594 1.50 -Q9N C9 N2 C6 126.078 2.46 -Q9N C11 N2 C6 125.158 1.54 -Q9N N3 C9 C14 122.787 1.64 -Q9N N3 C9 N2 113.164 1.94 -Q9N C14 C9 N2 124.049 1.50 -Q9N C19 O5 C18 109.903 1.50 -Q9N C13 C10 N3 132.208 1.50 -Q9N C13 C10 C11 117.267 1.50 -Q9N N3 C10 C11 110.525 1.50 -Q9N C20 O6 H9 109.103 2.13 -Q9N C10 C11 N4 126.489 1.50 -Q9N C10 C11 N2 107.666 1.69 -Q9N N4 C11 N2 125.845 1.50 -Q9N N5 C12 N4 129.332 1.50 -Q9N N5 C12 H10 115.313 1.50 -Q9N N4 C12 H10 115.355 1.50 -Q9N C10 N3 C9 104.291 1.50 -Q9N N6 C13 N5 118.799 1.50 -Q9N N6 C13 C10 123.792 1.50 -Q9N N5 C13 C10 117.409 1.50 -Q9N C21 O7 H11 108.744 3.00 -Q9N C9 C14 C15 177.524 1.50 +Q9N C8 O3 H1 109.389 3.00 +Q9N N1 C4 C5 111.984 3.00 +Q9N N1 C4 H2 109.217 1.50 +Q9N N1 C4 H3 109.217 1.50 +Q9N C5 C4 H2 108.953 1.50 +Q9N C5 C4 H3 108.953 1.50 +Q9N H2 C4 H3 108.343 1.50 +Q9N O1 C5 C4 108.990 2.06 +Q9N O1 C5 C8 105.543 1.50 +Q9N O1 C5 H4 109.056 2.47 +Q9N C4 C5 C8 115.315 1.50 +Q9N C4 C5 H4 108.985 3.00 +Q9N C8 C5 H4 109.150 1.50 +Q9N C17 O4 C16 112.148 1.50 +Q9N O1 C6 N2 108.593 1.50 +Q9N O1 C6 C7 106.114 1.65 +Q9N O1 C6 H5 109.833 2.53 +Q9N N2 C6 C7 113.836 2.21 +Q9N N2 C6 H5 109.130 1.50 +Q9N C7 C6 H5 109.222 1.50 +Q9N C3 N1 C4 123.630 3.00 +Q9N C3 N1 H6 118.822 1.50 +Q9N C4 N1 H6 117.548 3.00 +Q9N C6 C7 C8 101.406 1.50 +Q9N C6 C7 O2 110.814 3.00 +Q9N C6 C7 H7 110.342 1.91 +Q9N C8 C7 O2 112.677 3.00 +Q9N C8 C7 H7 110.788 1.91 +Q9N O2 C7 H7 110.904 1.50 +Q9N C5 C8 C7 102.511 1.50 +Q9N C5 C8 O3 110.821 3.00 +Q9N C5 C8 H8 110.726 2.46 +Q9N C7 C8 O3 111.671 3.00 +Q9N C7 C8 H8 110.454 1.85 +Q9N O3 C8 H8 110.541 2.08 +Q9N C9 N2 C11 107.959 2.57 +Q9N C9 N2 C6 126.303 3.00 +Q9N C11 N2 C6 125.738 3.00 +Q9N N3 C9 C14 126.375 3.00 +Q9N N3 C9 N2 108.871 3.00 +Q9N C14 C9 N2 124.754 3.00 +Q9N C19 O5 C18 109.502 2.85 +Q9N C13 C10 N3 132.763 1.50 +Q9N C13 C10 C11 117.356 1.50 +Q9N N3 C10 C11 109.881 1.50 +Q9N C20 O6 H9 109.217 3.00 +Q9N C10 C11 N4 126.355 1.50 +Q9N C10 C11 N2 106.299 1.50 +Q9N N4 C11 N2 127.346 2.27 +Q9N N5 C12 N4 129.210 1.50 +Q9N N5 C12 H10 115.363 1.50 +Q9N N4 C12 H10 115.427 1.50 +Q9N C10 N3 C9 106.990 3.00 +Q9N N6 C13 N5 118.852 1.50 +Q9N N6 C13 C10 123.773 1.50 +Q9N N5 C13 C10 117.375 1.50 +Q9N C21 O7 H11 109.389 3.00 +Q9N C9 C14 C15 180.000 3.00 Q9N C16 C15 C14 180.000 3.00 -Q9N C12 N4 C11 110.982 1.50 -Q9N C N H12 110.839 3.00 -Q9N C N H13 110.839 3.00 -Q9N H12 N H13 107.243 3.00 -Q9N C1 C N 114.751 2.00 -Q9N C1 C H15 108.627 1.50 -Q9N C1 C H16 108.627 1.50 -Q9N N C H15 108.763 1.50 -Q9N N C H16 108.763 1.50 -Q9N H15 C H16 107.806 1.50 -Q9N C2 C1 C 113.078 1.50 -Q9N C2 C1 H17 109.037 1.50 -Q9N C2 C1 H18 109.037 1.50 -Q9N C C1 H17 108.630 1.50 -Q9N C C1 H18 108.630 1.50 -Q9N H17 C1 H18 107.927 1.57 -Q9N O4 C16 C15 109.984 1.89 -Q9N O4 C16 H19 109.361 1.50 -Q9N O4 C16 H20 109.361 1.50 -Q9N C15 C16 H19 109.370 1.50 -Q9N C15 C16 H20 109.370 1.50 -Q9N H19 C16 H20 108.277 1.50 -Q9N C18 C17 O4 108.695 2.96 -Q9N C18 C17 H21 109.808 1.50 -Q9N C18 C17 H22 109.808 1.50 -Q9N O4 C17 H21 109.925 1.50 -Q9N O4 C17 H22 109.925 1.50 -Q9N H21 C17 H22 108.460 1.50 -Q9N C21 C18 O5 105.388 1.50 -Q9N C21 C18 C17 114.866 1.63 -Q9N C21 C18 H23 109.363 1.86 -Q9N O5 C18 C17 108.773 1.50 -Q9N O5 C18 H23 108.947 1.50 -Q9N C17 C18 H23 108.581 1.56 -Q9N C20 C19 N7 113.752 2.20 -Q9N C20 C19 O5 106.047 1.50 -Q9N C20 C19 H24 109.015 1.50 -Q9N N7 C19 O5 108.167 1.51 -Q9N N7 C19 H24 109.246 1.50 -Q9N O5 C19 H24 109.807 1.50 -Q9N C3 C2 C1 112.158 1.50 -Q9N C3 C2 H25 108.930 1.50 -Q9N C3 C2 H26 108.930 1.50 -Q9N C1 C2 H25 109.180 1.50 -Q9N C1 C2 H26 109.180 1.50 -Q9N H25 C2 H26 107.846 1.50 -Q9N O6 C20 C21 112.782 2.45 -Q9N O6 C20 C19 111.715 2.69 -Q9N O6 C20 H27 110.448 1.97 -Q9N C21 C20 C19 101.239 1.50 -Q9N C21 C20 H27 110.596 1.51 -Q9N C19 C20 H27 110.636 1.70 -Q9N C20 C21 O7 111.581 2.83 -Q9N C20 C21 C18 102.602 1.50 -Q9N C20 C21 H28 110.504 1.75 -Q9N O7 C21 C18 111.281 2.46 -Q9N O7 C21 H28 110.380 1.67 -Q9N C18 C21 H28 110.452 2.54 -Q9N N8 C22 N7 112.130 1.94 -Q9N N8 C22 H29 123.170 1.50 -Q9N N7 C22 H29 124.701 2.19 -Q9N N8 C23 C26 132.145 1.50 -Q9N N8 C23 C24 110.588 1.50 -Q9N C26 C23 C24 117.267 1.50 -Q9N C23 C24 N7 107.666 1.69 -Q9N C23 C24 N9 126.489 1.50 -Q9N N7 C24 N9 125.845 1.50 -Q9N N10 C25 N9 129.332 1.50 -Q9N N10 C25 H30 115.313 1.50 -Q9N N9 C25 H30 115.355 1.50 -Q9N N11 C26 C23 123.792 1.50 -Q9N N11 C26 N10 118.799 1.50 -Q9N C23 C26 N10 117.409 1.50 -Q9N O C3 N1 122.471 1.50 -Q9N O C3 C2 121.525 1.50 -Q9N N1 C3 C2 116.004 1.50 -Q9N C26 N10 C25 118.521 1.50 -Q9N C26 N11 H31 119.723 1.50 -Q9N C26 N11 H32 119.723 1.50 -Q9N H31 N11 H32 120.554 1.88 -Q9N C13 N5 C12 118.521 1.50 -Q9N C13 N6 H33 119.723 1.50 -Q9N C13 N6 H34 119.723 1.50 -Q9N H33 N6 H34 120.554 1.88 -Q9N C22 N7 C24 107.594 1.50 -Q9N C22 N7 C19 126.078 2.46 -Q9N C24 N7 C19 125.158 1.54 -Q9N C23 N8 C22 103.927 1.50 -Q9N C24 N9 C25 110.982 1.50 -Q9N C5 O1 C6 109.426 1.50 -Q9N C7 O2 H35 109.103 2.13 +Q9N C12 N4 C11 111.101 1.50 +Q9N C N H12 109.340 3.00 +Q9N C N H13 109.340 3.00 +Q9N H12 N H13 108.079 3.00 +Q9N C1 C N 114.066 3.00 +Q9N C1 C H15 109.277 3.00 +Q9N C1 C H16 109.277 3.00 +Q9N N C H15 108.448 3.00 +Q9N N C H16 108.448 3.00 +Q9N H15 C H16 107.705 3.00 +Q9N C2 C1 C 112.403 2.42 +Q9N C2 C1 H17 109.255 1.50 +Q9N C2 C1 H18 109.255 1.50 +Q9N C C1 H17 108.846 1.54 +Q9N C C1 H18 108.846 1.54 +Q9N H17 C1 H18 107.958 2.23 +Q9N O4 C16 C15 111.828 3.00 +Q9N O4 C16 H19 109.418 1.50 +Q9N O4 C16 H20 109.418 1.50 +Q9N C15 C16 H19 109.833 1.50 +Q9N C15 C16 H20 109.833 1.50 +Q9N H19 C16 H20 108.267 1.56 +Q9N C18 C17 O4 108.618 3.00 +Q9N C18 C17 H21 109.827 1.50 +Q9N C18 C17 H22 109.827 1.50 +Q9N O4 C17 H21 109.762 1.50 +Q9N O4 C17 H22 109.762 1.50 +Q9N H21 C17 H22 108.474 1.50 +Q9N C21 C18 O5 105.318 1.50 +Q9N C21 C18 C17 115.774 1.50 +Q9N C21 C18 H23 109.322 2.54 +Q9N O5 C18 C17 108.805 1.68 +Q9N O5 C18 H23 109.120 1.50 +Q9N C17 C18 H23 108.550 2.60 +Q9N C20 C19 N7 113.380 2.77 +Q9N C20 C19 O5 106.114 1.65 +Q9N C20 C19 H24 109.222 1.50 +Q9N N7 C19 O5 108.577 1.50 +Q9N N7 C19 H24 109.411 1.50 +Q9N O5 C19 H24 109.833 2.53 +Q9N C3 C2 C1 112.827 3.00 +Q9N C3 C2 H25 108.933 1.50 +Q9N C3 C2 H26 108.933 1.50 +Q9N C1 C2 H25 108.969 1.50 +Q9N C1 C2 H26 108.969 1.50 +Q9N H25 C2 H26 107.827 1.56 +Q9N O6 C20 C21 112.677 3.00 +Q9N O6 C20 C19 110.814 3.00 +Q9N O6 C20 H27 110.904 1.50 +Q9N C21 C20 C19 101.406 1.50 +Q9N C21 C20 H27 110.788 1.91 +Q9N C19 C20 H27 110.342 1.91 +Q9N C20 C21 O7 111.671 3.00 +Q9N C20 C21 C18 102.593 1.50 +Q9N C20 C21 H28 110.454 1.85 +Q9N O7 C21 C18 110.713 3.00 +Q9N O7 C21 H28 110.541 2.08 +Q9N C18 C21 H28 110.577 3.00 +Q9N N8 C22 N7 113.692 1.50 +Q9N N8 C22 H29 123.359 1.50 +Q9N N7 C22 H29 122.949 1.50 +Q9N N8 C23 C26 131.998 1.50 +Q9N N8 C23 C24 110.646 1.50 +Q9N C26 C23 C24 117.356 1.50 +Q9N C23 C24 N7 105.797 1.50 +Q9N C23 C24 N9 126.355 1.50 +Q9N N7 C24 N9 127.848 1.50 +Q9N N10 C25 N9 129.210 1.50 +Q9N N10 C25 H30 115.363 1.50 +Q9N N9 C25 H30 115.427 1.50 +Q9N N11 C26 C23 123.773 1.50 +Q9N N11 C26 N10 118.852 1.50 +Q9N C23 C26 N10 117.375 1.50 +Q9N O C3 N1 122.417 1.50 +Q9N O C3 C2 121.553 1.50 +Q9N N1 C3 C2 116.031 2.17 +Q9N C26 N10 C25 118.603 1.50 +Q9N C26 N11 H31 119.818 3.00 +Q9N C26 N11 H32 119.818 3.00 +Q9N H31 N11 H32 120.363 3.00 +Q9N C13 N5 C12 118.603 1.50 +Q9N C13 N6 H33 119.818 3.00 +Q9N C13 N6 H34 119.818 3.00 +Q9N H33 N6 H34 120.363 3.00 +Q9N C22 N7 C24 105.958 1.50 +Q9N C22 N7 C19 127.072 3.00 +Q9N C24 N7 C19 126.969 2.94 +Q9N C23 N8 C22 103.906 1.50 +Q9N C24 N9 C25 111.101 1.50 +Q9N C5 O1 C6 109.526 3.00 +Q9N C7 O2 H35 109.217 3.00 loop_ _chem_comp_tor.comp_id @@ -366,57 +453,54 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -Q9N sp3_sp3_121 C5 C8 O3 H1 180.000 10.0 3 -Q9N sp3_sp3_62 C17 C18 O5 C19 60.000 10.0 3 -Q9N sp3_sp3_1 C20 C19 O5 C18 60.000 10.0 3 -Q9N const_21 C13 C10 C11 N4 0.000 10.0 2 -Q9N const_20 C13 C10 N3 C9 180.000 10.0 2 -Q9N const_sp2_sp2_4 N3 C10 C13 N6 0.000 5.0 2 -Q9N sp3_sp3_55 C21 C20 O6 H9 180.000 10.0 3 -Q9N const_11 C10 C11 N4 C12 0.000 10.0 2 -Q9N const_sp2_sp2_9 N5 C12 N4 C11 0.000 5.0 2 -Q9N const_sp2_sp2_7 N4 C12 N5 C13 0.000 5.0 2 -Q9N const_sp2_sp2_6 N6 C13 N5 C12 180.000 5.0 2 -Q9N sp2_sp2_7 N5 C13 N6 H33 0.000 5.0 2 -Q9N sp3_sp3_58 C20 C21 O7 H11 180.000 10.0 3 -Q9N other_tor_3 C9 C14 C15 C16 180.000 10.0 1 -Q9N sp3_sp3_79 C14 C15 C16 O4 180.000 10.0 3 -Q9N sp3_sp3_82 N1 C4 C5 O1 180.000 10.0 3 -Q9N sp2_sp3_14 C3 N1 C4 C5 120.000 10.0 6 -Q9N sp3_sp3_124 C1 C N H12 180.000 10.0 3 -Q9N sp3_sp3_112 N C C1 C2 180.000 10.0 3 -Q9N sp3_sp3_91 C C1 C2 C3 180.000 10.0 3 -Q9N sp3_sp3_64 O4 C17 C18 C21 180.000 10.0 3 -Q9N sp3_sp3_26 C17 C18 C21 O7 -60.000 10.0 3 -Q9N sp3_sp3_8 N7 C19 C20 O6 -60.000 10.0 3 -Q9N sp2_sp3_1 C22 N7 C19 C20 150.000 10.0 6 -Q9N sp2_sp3_8 O C3 C2 C1 120.000 10.0 6 -Q9N sp3_sp3_32 C4 C5 O1 C6 -60.000 10.0 3 -Q9N sp3_sp3_104 C4 C5 C8 O3 180.000 10.0 3 -Q9N sp3_sp3_17 O6 C20 C21 O7 60.000 10.0 3 -Q9N const_49 N8 C22 N7 C24 0.000 10.0 2 -Q9N const_25 N7 C22 N8 C23 0.000 10.0 2 -Q9N const_29 N8 C23 C24 N7 0.000 10.0 2 -Q9N const_40 N8 C23 C26 N11 0.000 10.0 2 -Q9N const_28 C26 C23 N8 C22 180.000 10.0 2 -Q9N const_33 C23 C24 N7 C22 0.000 10.0 2 -Q9N const_47 C23 C24 N9 C25 0.000 10.0 2 -Q9N const_43 N9 C25 N10 C26 0.000 10.0 2 -Q9N const_45 N10 C25 N9 C24 0.000 10.0 2 -Q9N const_42 N11 C26 N10 C25 180.000 10.0 2 -Q9N sp2_sp2_1 C23 C26 N11 H31 180.000 5.0 2 -Q9N sp3_sp3_76 C15 C16 O4 C17 180.000 10.0 3 -Q9N sp3_sp3_73 C18 C17 O4 C16 180.000 10.0 3 -Q9N sp3_sp3_35 N2 C6 O1 C5 180.000 10.0 3 -Q9N sp3_sp3_38 O1 C6 C7 O2 180.000 10.0 3 -Q9N sp2_sp3_19 C9 N2 C6 O1 150.000 10.0 6 -Q9N sp2_sp2_11 O C3 N1 C4 0.000 5.0 2 -Q9N sp3_sp3_109 C6 C7 O2 H35 180.000 10.0 3 -Q9N sp3_sp3_50 O2 C7 C8 O3 -60.000 10.0 3 -Q9N const_53 C10 C11 N2 C9 0.000 10.0 2 -Q9N const_15 C14 C9 N2 C11 180.000 10.0 2 -Q9N const_18 C14 C9 N3 C10 180.000 10.0 2 -Q9N other_tor_1 C15 C14 C9 N3 90.000 10.0 1 +Q9N sp3_sp3_1 C5 C8 O3 H1 180.000 10.0 3 +Q9N sp3_sp3_2 C17 C18 O5 C19 60.000 10.0 3 +Q9N sp3_sp3_3 C20 C19 O5 C18 60.000 10.0 3 +Q9N const_0 C13 C10 C11 N4 0.000 0.0 1 +Q9N const_1 C13 C10 N3 C9 180.000 0.0 1 +Q9N const_2 N3 C10 C13 N6 0.000 0.0 1 +Q9N sp3_sp3_4 C21 C20 O6 H9 180.000 10.0 3 +Q9N const_3 C10 C11 N4 C12 0.000 0.0 1 +Q9N const_4 N5 C12 N4 C11 0.000 0.0 1 +Q9N const_5 N4 C12 N5 C13 0.000 0.0 1 +Q9N const_6 N6 C13 N5 C12 180.000 0.0 1 +Q9N sp2_sp2_1 N5 C13 N6 H33 0.000 5.0 2 +Q9N sp3_sp3_5 C20 C21 O7 H11 180.000 10.0 3 +Q9N sp3_sp3_6 N1 C4 C5 O1 180.000 10.0 3 +Q9N sp2_sp3_1 C3 N1 C4 C5 120.000 20.0 6 +Q9N sp3_sp3_7 C1 C N H12 180.000 10.0 3 +Q9N sp3_sp3_8 N C C1 C2 180.000 10.0 3 +Q9N sp3_sp3_9 C C1 C2 C3 180.000 10.0 3 +Q9N sp3_sp3_10 O4 C17 C18 C21 180.000 10.0 3 +Q9N sp3_sp3_11 C17 C18 C21 O7 -60.000 10.0 3 +Q9N sp3_sp3_12 N7 C19 C20 O6 -60.000 10.0 3 +Q9N sp2_sp3_2 C22 N7 C19 C20 150.000 20.0 6 +Q9N sp2_sp3_3 O C3 C2 C1 120.000 20.0 6 +Q9N sp3_sp3_13 C4 C5 O1 C6 -60.000 10.0 3 +Q9N sp3_sp3_14 C4 C5 C8 O3 180.000 10.0 3 +Q9N sp3_sp3_15 O6 C20 C21 O7 60.000 10.0 3 +Q9N const_7 N8 C22 N7 C24 0.000 0.0 1 +Q9N const_8 N7 C22 N8 C23 0.000 0.0 1 +Q9N const_9 N8 C23 C24 N7 0.000 0.0 1 +Q9N const_10 N8 C23 C26 N11 0.000 0.0 1 +Q9N const_11 C26 C23 N8 C22 180.000 0.0 1 +Q9N const_12 C23 C24 N7 C22 0.000 0.0 1 +Q9N const_13 C23 C24 N9 C25 0.000 0.0 1 +Q9N const_14 N9 C25 N10 C26 0.000 0.0 1 +Q9N const_15 N10 C25 N9 C24 0.000 0.0 1 +Q9N const_16 N11 C26 N10 C25 180.000 0.0 1 +Q9N sp2_sp2_2 C23 C26 N11 H31 180.000 5.0 2 +Q9N sp3_sp3_16 C15 C16 O4 C17 180.000 10.0 3 +Q9N sp3_sp3_17 C18 C17 O4 C16 180.000 10.0 3 +Q9N sp3_sp3_18 N2 C6 O1 C5 180.000 10.0 3 +Q9N sp3_sp3_19 O1 C6 C7 O2 180.000 10.0 3 +Q9N sp2_sp3_4 C9 N2 C6 O1 150.000 20.0 6 +Q9N sp2_sp2_3 O C3 N1 C4 0.000 5.0 2 +Q9N sp3_sp3_20 C6 C7 O2 H35 180.000 10.0 3 +Q9N sp3_sp3_21 O2 C7 C8 O3 -60.000 10.0 3 +Q9N const_17 C10 C11 N2 C9 0.000 0.0 1 +Q9N const_18 C14 C9 N2 C11 180.000 0.0 1 +Q9N const_19 C14 C9 N3 C10 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -426,12 +510,12 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -Q9N chir_1 C5 O1 C8 C4 negative -Q9N chir_2 C6 O1 N2 C7 negative -Q9N chir_3 C7 O2 C6 C8 negative -Q9N chir_4 C8 O3 C5 C7 positive +Q9N chir_1 C5 O1 C8 C4 negative +Q9N chir_2 C6 O1 N2 C7 negative +Q9N chir_3 C7 O2 C6 C8 negative +Q9N chir_4 C8 O3 C5 C7 positive Q9N chir_5 C18 O5 C21 C17 negative -Q9N chir_6 C19 O5 N7 C20 negative +Q9N chir_6 C19 O5 N7 C20 negative Q9N chir_7 C20 O6 C19 C21 negative Q9N chir_8 C21 O7 C18 C20 positive @@ -444,44 +528,94 @@ Q9N plan-1 C10 0.020 Q9N plan-1 C11 0.020 Q9N plan-1 C12 0.020 Q9N plan-1 C13 0.020 -Q9N plan-1 C14 0.020 -Q9N plan-1 C6 0.020 -Q9N plan-1 C9 0.020 Q9N plan-1 H10 0.020 -Q9N plan-1 N2 0.020 -Q9N plan-1 N3 0.020 -Q9N plan-1 N4 0.020 -Q9N plan-1 N5 0.020 -Q9N plan-1 N6 0.020 -Q9N plan-2 C19 0.020 -Q9N plan-2 C22 0.020 -Q9N plan-2 C23 0.020 -Q9N plan-2 C24 0.020 -Q9N plan-2 C25 0.020 -Q9N plan-2 C26 0.020 -Q9N plan-2 H29 0.020 -Q9N plan-2 H30 0.020 -Q9N plan-2 N10 0.020 -Q9N plan-2 N11 0.020 -Q9N plan-2 N7 0.020 -Q9N plan-2 N8 0.020 -Q9N plan-2 N9 0.020 -Q9N plan-3 C3 0.020 -Q9N plan-3 C4 0.020 -Q9N plan-3 H6 0.020 -Q9N plan-3 N1 0.020 -Q9N plan-4 C2 0.020 -Q9N plan-4 C3 0.020 -Q9N plan-4 N1 0.020 -Q9N plan-4 O 0.020 -Q9N plan-5 C26 0.020 -Q9N plan-5 H31 0.020 -Q9N plan-5 H32 0.020 -Q9N plan-5 N11 0.020 -Q9N plan-6 C13 0.020 -Q9N plan-6 H33 0.020 -Q9N plan-6 H34 0.020 -Q9N plan-6 N6 0.020 +Q9N plan-1 N2 0.020 +Q9N plan-1 N3 0.020 +Q9N plan-1 N4 0.020 +Q9N plan-1 N5 0.020 +Q9N plan-1 N6 0.020 +Q9N plan-2 C10 0.020 +Q9N plan-2 C11 0.020 +Q9N plan-2 C13 0.020 +Q9N plan-2 C14 0.020 +Q9N plan-2 C6 0.020 +Q9N plan-2 C9 0.020 +Q9N plan-2 N2 0.020 +Q9N plan-2 N3 0.020 +Q9N plan-2 N4 0.020 +Q9N plan-3 C19 0.020 +Q9N plan-3 C22 0.020 +Q9N plan-3 C23 0.020 +Q9N plan-3 C24 0.020 +Q9N plan-3 C26 0.020 +Q9N plan-3 H29 0.020 +Q9N plan-3 N7 0.020 +Q9N plan-3 N8 0.020 +Q9N plan-3 N9 0.020 +Q9N plan-4 C23 0.020 +Q9N plan-4 C24 0.020 +Q9N plan-4 C25 0.020 +Q9N plan-4 C26 0.020 +Q9N plan-4 H30 0.020 +Q9N plan-4 N10 0.020 +Q9N plan-4 N11 0.020 +Q9N plan-4 N7 0.020 +Q9N plan-4 N8 0.020 +Q9N plan-4 N9 0.020 +Q9N plan-5 C3 0.020 +Q9N plan-5 C4 0.020 +Q9N plan-5 H6 0.020 +Q9N plan-5 N1 0.020 +Q9N plan-6 C2 0.020 +Q9N plan-6 C3 0.020 +Q9N plan-6 N1 0.020 +Q9N plan-6 O 0.020 +Q9N plan-7 C26 0.020 +Q9N plan-7 H31 0.020 +Q9N plan-7 H32 0.020 +Q9N plan-7 N11 0.020 +Q9N plan-8 C13 0.020 +Q9N plan-8 H33 0.020 +Q9N plan-8 H34 0.020 +Q9N plan-8 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +Q9N ring-1 O5 NO +Q9N ring-1 C18 NO +Q9N ring-1 C19 NO +Q9N ring-1 C20 NO +Q9N ring-1 C21 NO +Q9N ring-2 C10 YES +Q9N ring-2 C11 YES +Q9N ring-2 C12 YES +Q9N ring-2 C13 YES +Q9N ring-2 N4 YES +Q9N ring-2 N5 YES +Q9N ring-3 N2 YES +Q9N ring-3 C9 YES +Q9N ring-3 C10 YES +Q9N ring-3 C11 YES +Q9N ring-3 N3 YES +Q9N ring-4 C5 NO +Q9N ring-4 C6 NO +Q9N ring-4 C7 NO +Q9N ring-4 C8 NO +Q9N ring-4 O1 NO +Q9N ring-5 C22 YES +Q9N ring-5 C23 YES +Q9N ring-5 C24 YES +Q9N ring-5 N7 YES +Q9N ring-5 N8 YES +Q9N ring-6 C23 YES +Q9N ring-6 C24 YES +Q9N ring-6 C25 YES +Q9N ring-6 C26 YES +Q9N ring-6 N10 YES +Q9N ring-6 N9 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -489,19 +623,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -Q9N InChI InChI 1.03 InChI=1S/C27H34N12O8/c28-5-1-4-15(40)31-7-12-18(41)21(44)27(46-12)39-14(37-17-23(30)33-10-35-25(17)39)3-2-6-45-8-13-19(42)20(43)26(47-13)38-11-36-16-22(29)32-9-34-24(16)38/h9-13,18-21,26-27,41-44H,1,4-8,28H2,(H,31,40)(H2,29,32,34)(H2,30,33,35)/t12-,13-,18-,19-,20-,21-,26-,27-/m1/s1 -Q9N InChIKey InChI 1.03 FSTDOBBDPHECFF-GMIOVBLFSA-N -Q9N SMILES_CANONICAL CACTVS 3.385 NCCCC(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCOC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56 -Q9N SMILES CACTVS 3.385 NCCCC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCOC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56 -Q9N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COCC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)CNC(=O)CCCN)O)O)N)O)O)N -Q9N SMILES "OpenEye OEToolkits" 2.0.7 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COCC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CNC(=O)CCCN)O)O)N)O)O)N +Q9N InChI InChI 1.03 "InChI=1S/C27H34N12O8/c28-5-1-4-15(40)31-7-12-18(41)21(44)27(46-12)39-14(37-17-23(30)33-10-35-25(17)39)3-2-6-45-8-13-19(42)20(43)26(47-13)38-11-36-16-22(29)32-9-34-24(16)38/h9-13,18-21,26-27,41-44H,1,4-8,28H2,(H,31,40)(H2,29,32,34)(H2,30,33,35)/t12-,13-,18-,19-,20-,21-,26-,27-/m1/s1" +Q9N InChIKey InChI 1.03 FSTDOBBDPHECFF-GMIOVBLFSA-N +Q9N SMILES_CANONICAL CACTVS 3.385 "NCCCC(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCOC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56" +Q9N SMILES CACTVS 3.385 "NCCCC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCOC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56" +Q9N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COCC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)CNC(=O)CCCN)O)O)N)O)O)N" +Q9N SMILES "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COCC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CNC(=O)CCCN)O)O)N)O)O)N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -Q9N acedrg 243 "dictionary generator" -Q9N acedrg_database 11 "data source" -Q9N rdkit 2017.03.2 "Chemoinformatics tool" -Q9N refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +Q9N acedrg 326 "dictionary generator" +Q9N acedrg_database 12 "data source" +Q9N rdkit 2023.03.3 "Chemoinformatics tool" +Q9N servalcat 0.4.120 'optimization tool' diff --git a/q/QA1.cif b/q/QA1.cif index 81bb48298..5c7f68a5c 100644 --- a/q/QA1.cif +++ b/q/QA1.cif @@ -13,131 +13,189 @@ data_comp_QA1 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QA1 CAD C CH1 0 10.799 32.060 -5.595 -QA1 CAE C CT 0 11.411 33.372 -6.127 -QA1 CAF C CH1 0 11.691 30.831 -5.749 -QA1 CAG C CH1 0 13.034 31.074 -5.017 -QA1 CAH C CT 0 14.012 29.841 -5.072 -QA1 CAI C CH2 0 12.701 33.624 -5.345 -QA1 CAJ C CT 0 10.218 34.370 -5.902 -QA1 CAK C CH2 0 13.665 32.428 -5.403 -QA1 CAL C CH2 0 9.382 32.037 -6.169 -QA1 CAM C CH2 0 11.011 29.585 -5.199 -QA1 CAN C CH2 0 8.968 33.523 -6.276 -QA1 CAO C CR66 0 13.267 28.543 -4.696 -QA1 CAP C CH3 0 11.734 33.340 -7.637 -QA1 CAQ C CH2 0 11.917 28.368 -5.330 -QA1 CAR C CH2 0 15.183 30.123 -4.088 -QA1 CAS C CH3 0 14.595 29.624 -6.490 -QA1 CAT C CSP 0 10.110 34.842 -4.504 -QA1 CAU C CR16 0 13.808 27.592 -3.899 -QA1 CAV C CR56 0 15.900 28.872 -3.681 -QA1 CAW C CR56 0 15.228 27.678 -3.584 -QA1 CAX C CR15 0 17.227 28.631 -3.314 -QA1 CAY C CSP 0 9.968 35.213 -3.403 -QA1 NAC N NRD5 0 17.373 27.373 -3.026 -QA1 OAA O OH1 0 10.266 35.527 -6.751 -QA1 OAB O O2 0 16.111 26.734 -3.190 -QA1 HAD H H 0 10.693 32.172 -4.623 -QA1 HAF H H 0 11.871 30.683 -6.705 -QA1 HAG H H 0 12.792 31.163 -4.067 -QA1 HAI H H 0 13.147 34.411 -5.707 -QA1 HAJ H H 0 12.492 33.806 -4.412 -QA1 HAL H H 0 14.034 32.364 -6.303 -QA1 HAK H H 0 14.408 32.613 -4.798 -QA1 HAN H H 0 8.776 31.550 -5.575 -QA1 HAM H H 0 9.371 31.609 -7.048 -QA1 HAO H H 0 10.180 29.421 -5.688 -QA1 HAP H H 0 10.789 29.726 -4.256 -QA1 HAR H H 0 8.677 33.729 -7.192 -QA1 HAQ H H 0 8.222 33.715 -5.663 -QA1 HAS H H 0 12.303 32.583 -7.842 -QA1 HAT H H 0 12.201 34.158 -7.885 -QA1 HAU H H 0 10.917 33.270 -8.161 -QA1 HAV H H 0 12.039 28.169 -6.275 -QA1 HAW H H 0 11.474 27.603 -4.924 -QA1 HAX H H 0 14.828 30.562 -3.283 -QA1 HAY H H 0 15.822 30.743 -4.508 -QA1 HA1 H H 0 15.527 29.887 -6.515 -QA1 HAZ H H 0 14.102 30.156 -7.132 -QA1 HA0 H H 0 14.526 28.689 -6.737 -QA1 HA2 H H 0 13.276 26.893 -3.564 -QA1 HA3 H H 0 17.900 29.280 -3.289 -QA1 HA4 H H 0 9.866 35.494 -2.501 -QA1 HAA H H 0 9.526 35.942 -6.701 +QA1 CAD C1 C CH1 0 -1.666 -0.686 0.558 +QA1 CAE C2 C CT 0 -2.356 -0.358 -0.800 +QA1 CAF C3 C CH1 0 -0.120 -0.747 0.532 +QA1 CAG C4 C CH1 0 0.466 0.593 -0.026 +QA1 CAH C5 C CT 0 2.063 0.653 -0.041 +QA1 CAI C6 C CH2 0 -1.799 0.991 -1.293 +QA1 CAJ C7 C CT 0 -3.876 -0.397 -0.371 +QA1 CAK C8 C CH2 0 -0.255 1.056 -1.323 +QA1 CAL C9 C CH2 0 -2.511 -1.834 1.150 +QA1 CAM C10 C CH2 0 0.476 -1.069 1.910 +QA1 CAN C11 C CH2 0 -3.950 -1.515 0.722 +QA1 CAO C12 C CR66 0 2.684 0.066 1.250 +QA1 CAP C13 C CH3 0 -2.163 -1.417 -1.937 +QA1 CAQ C14 C CH2 0 1.999 -1.125 1.901 +QA1 CAR C15 C CH2 0 2.563 2.155 -0.145 +QA1 CAS C16 C CH3 0 2.736 -0.176 -1.175 +QA1 CAT C17 C CSP 0 -4.352 0.870 0.233 +QA1 CAU C18 C CR16 0 3.879 0.534 1.822 +QA1 CAV C19 C CR56 0 3.978 2.430 0.268 +QA1 CAW C20 C CR56 0 4.564 1.670 1.240 +QA1 CAX C21 C CR15 0 4.935 3.403 -0.059 +QA1 CAY C22 C CSP 0 -4.730 1.877 0.712 +QA1 NAC N1 N N20 0 6.037 3.239 0.609 +QA1 OAA O1 O OH1 0 -4.787 -0.721 -1.432 +QA1 OAB O2 O O 0 5.813 2.110 1.446 +QA1 HAD HAD H H 0 -1.859 0.078 1.147 +QA1 HAF HAF H H 0 0.144 -1.472 -0.081 +QA1 HAG HAG H H 0 0.207 1.275 0.651 +QA1 HAI HAI H H 0 -2.117 1.705 -0.714 +QA1 HAJ HAJ H H 0 -2.139 1.177 -2.186 +QA1 HAL HAL H H 0 0.000 1.982 -1.508 +QA1 HAK HAK H H 0 0.063 0.516 -2.074 +QA1 HAN HAN H H 0 -2.222 -2.704 0.802 +QA1 HAM HAM H H 0 -2.439 -1.857 2.127 +QA1 HAO HAO H H 0 0.143 -1.930 2.213 +QA1 HAP HAP H H 0 0.187 -0.395 2.552 +QA1 HAR HAR H H 0 -4.475 -1.213 1.495 +QA1 HAQ HAQ H H 0 -4.379 -2.319 0.354 +QA1 HAS HAS H H 0 -1.216 -1.573 -2.104 +QA1 HAT HAT H H 0 -2.572 -1.095 -2.764 +QA1 HAU HAU H H 0 -2.577 -2.266 -1.700 +QA1 HAV HAV H H 0 2.278 -1.934 1.433 +QA1 HAW HAW H H 0 2.307 -1.204 2.823 +QA1 HAX HAX H H 0 1.973 2.706 0.416 +QA1 HAY HAY H H 0 2.444 2.453 -1.074 +QA1 HA1 HA1 H H 0 3.701 -0.151 -1.084 +QA1 HAZ HAZ H H 0 2.499 0.183 -2.044 +QA1 HA0 HA0 H H 0 2.445 -1.099 -1.133 +QA1 HA2 HA2 H H 0 4.235 0.106 2.584 +QA1 HA3 HA3 H H 0 4.821 4.092 -0.691 +QA1 HA4 HA4 H H 0 -5.036 2.691 1.100 +QA1 HAA HAA H H 0 -5.595 -0.747 -1.167 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QA1 CAD C[5,6](C[6,6]C[6,6]C[6]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(H){1|C<2>,1|O<2>,3|C<4>,7|H<1>} +QA1 CAE C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CH3){2|C<4>,7|H<1>} +QA1 CAF C[6,6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(H){1|C<3>,6|C<4>,6|H<1>} +QA1 CAG C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H){2|C<3>,3|C<4>,7|H<1>} +QA1 CAH C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[5a,6]HH)(C[6,6]C[6]2)(CH3){2|C<3>,3|C<4>,6|H<1>} +QA1 CAI C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6,6]HH)(H)2{1|C<2>,1|O<2>,2|H<1>,4|C<4>} +QA1 CAJ C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(OH){2|C<4>,5|H<1>} +QA1 CAK C[6](C[6,6]C[6,6]2H)(C[6]C[5,6]HH)(H)2{1|C<3>,1|H<1>,6|C<4>} +QA1 CAL C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(H)2{1|C<2>,1|H<1>,1|O<2>,4|C<4>} +QA1 CAM C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6,6]HH)(H)2{1|C<3>,2|H<1>,4|C<4>} +QA1 CAN C[5](C[5]C[5,6]CO)(C[5]C[5,6]HH)(H)2{1|H<1>,3|C<4>} +QA1 CAO C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[5a,6]H)(C[6]C[6]HH){1|C<3>,1|O<2>,2|C<4>,5|H<1>} +QA1 CAP C(C[5,6]C[5,6]C[5]C[6])(H)3 +QA1 CAQ C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6]HH)(H)2{1|C<3>,2|H<1>,4|C<4>} +QA1 CAR C[6](C[5a,6]C[5a,6]C[5a])(C[6,6]C[6,6]2C)(H)2{1|C<3>,1|N<2>,1|O<2>,2|H<1>,3|C<4>} +QA1 CAS C(C[6,6]C[6,6]2C[6])(H)3 +QA1 CAT C(C[5]C[5,6]C[5]O)(CH) +QA1 CAU C[6](C[5a,6]C[5a,6]O[5a])(C[6,6]C[6,6]C[6])(H){1|C<3>,1|N<2>,2|H<1>,4|C<4>} +QA1 CAV C[5a,6](C[5a,6]O[5a]C[6])(C[6]C[6,6]HH)(C[5a]N[5a]H){1|C<3>,1|H<1>,2|C<4>} +QA1 CAW C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6,6]H)(O[5a]N[5a]){2|C<4>,3|H<1>} +QA1 CAX C[5a](C[5a,6]C[5a,6]C[6])(N[5a]O[5a])(H){1|C<3>,1|C<4>,2|H<1>} +QA1 CAY C(CC[5])(H) +QA1 NAC N[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6]){1|C<3>,1|C<4>} +QA1 OAA O(C[5]C[5,6]C[5]C)(H) +QA1 OAB O[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>} +QA1 HAD H(C[5,6]C[5,6]C[6,6]C[5]) +QA1 HAF H(C[6,6]C[5,6]C[6,6]C[6]) +QA1 HAG H(C[6,6]C[6,6]2C[6]) +QA1 HAI H(C[6]C[5,6]C[6]H) +QA1 HAJ H(C[6]C[5,6]C[6]H) +QA1 HAL H(C[6]C[6,6]C[6]H) +QA1 HAK H(C[6]C[6,6]C[6]H) +QA1 HAN H(C[5]C[5,6]C[5]H) +QA1 HAM H(C[5]C[5,6]C[5]H) +QA1 HAO H(C[6]C[6,6]C[6]H) +QA1 HAP H(C[6]C[6,6]C[6]H) +QA1 HAR H(C[5]C[5]2H) +QA1 HAQ H(C[5]C[5]2H) +QA1 HAS H(CC[5,6]HH) +QA1 HAT H(CC[5,6]HH) +QA1 HAU H(CC[5,6]HH) +QA1 HAV H(C[6]C[6,6]C[6]H) +QA1 HAW H(C[6]C[6,6]C[6]H) +QA1 HAX H(C[6]C[5a,6]C[6,6]H) +QA1 HAY H(C[6]C[5a,6]C[6,6]H) +QA1 HA1 H(CC[6,6]HH) +QA1 HAZ H(CC[6,6]HH) +QA1 HA0 H(CC[6,6]HH) +QA1 HA2 H(C[6]C[5a,6]C[6,6]) +QA1 HA3 H(C[5a]C[5a,6]N[5a]) +QA1 HA4 H(CC) +QA1 HAA H(OC[5]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -QA1 CAE CAP SINGLE n 1.536 0.0100 1.536 0.0100 -QA1 CAJ OAA SINGLE n 1.433 0.0100 1.433 0.0100 -QA1 CAH CAS SINGLE n 1.541 0.0101 1.541 0.0101 -QA1 CAL CAN SINGLE n 1.546 0.0100 1.546 0.0100 -QA1 CAJ CAN SINGLE n 1.552 0.0100 1.552 0.0100 -QA1 CAD CAL SINGLE n 1.529 0.0100 1.529 0.0100 -QA1 CAE CAJ SINGLE n 1.561 0.0100 1.561 0.0100 -QA1 CAD CAE SINGLE n 1.536 0.0100 1.536 0.0100 +QA1 CAE CAP SINGLE n 1.540 0.0100 1.540 0.0100 +QA1 CAJ OAA SINGLE n 1.430 0.0100 1.430 0.0100 +QA1 CAH CAS SINGLE n 1.543 0.0100 1.543 0.0100 +QA1 CAL CAN SINGLE n 1.535 0.0100 1.535 0.0100 +QA1 CAJ CAN SINGLE n 1.555 0.0116 1.555 0.0116 +QA1 CAD CAL SINGLE n 1.535 0.0100 1.535 0.0100 +QA1 CAE CAJ SINGLE n 1.560 0.0100 1.560 0.0100 +QA1 CAD CAE SINGLE n 1.537 0.0100 1.537 0.0100 QA1 CAE CAI SINGLE n 1.524 0.0100 1.524 0.0100 -QA1 CAD CAF SINGLE n 1.522 0.0100 1.522 0.0100 -QA1 CAF CAM SINGLE n 1.522 0.0100 1.522 0.0100 +QA1 CAD CAF SINGLE n 1.525 0.0100 1.525 0.0100 +QA1 CAF CAM SINGLE n 1.523 0.0100 1.523 0.0100 QA1 CAF CAG SINGLE n 1.543 0.0100 1.543 0.0100 QA1 CAJ CAT SINGLE n 1.477 0.0100 1.477 0.0100 -QA1 CAI CAK SINGLE n 1.534 0.0100 1.534 0.0100 -QA1 CAG CAK SINGLE n 1.537 0.0100 1.537 0.0100 +QA1 CAI CAK SINGLE n 1.537 0.0100 1.537 0.0100 +QA1 CAG CAK SINGLE n 1.539 0.0100 1.539 0.0100 QA1 CAM CAQ SINGLE n 1.524 0.0100 1.524 0.0100 -QA1 CAO CAQ SINGLE n 1.499 0.0100 1.499 0.0100 -QA1 CAG CAH SINGLE n 1.564 0.0100 1.564 0.0100 -QA1 CAH CAO SINGLE n 1.530 0.0100 1.530 0.0100 -QA1 CAH CAR SINGLE n 1.525 0.0170 1.525 0.0170 -QA1 CAO CAU DOUBLE n 1.339 0.0166 1.339 0.0166 -QA1 CAT CAY TRIPLE n 1.170 0.0100 1.170 0.0100 -QA1 CAR CAV SINGLE n 1.497 0.0100 1.497 0.0100 -QA1 CAU CAW SINGLE n 1.458 0.0200 1.458 0.0200 -QA1 CAV CAW DOUBLE y 1.387 0.0145 1.387 0.0145 -QA1 CAV CAX SINGLE y 1.399 0.0123 1.399 0.0123 -QA1 CAW OAB SINGLE y 1.354 0.0100 1.354 0.0100 -QA1 CAX NAC DOUBLE y 1.294 0.0100 1.294 0.0100 -QA1 NAC OAB SINGLE y 1.420 0.0121 1.420 0.0121 -QA1 CAD HAD SINGLE n 1.089 0.0100 0.984 0.0100 -QA1 CAF HAF SINGLE n 1.089 0.0100 0.985 0.0107 -QA1 CAG HAG SINGLE n 1.089 0.0100 0.985 0.0100 -QA1 CAI HAI SINGLE n 1.089 0.0100 0.974 0.0100 -QA1 CAI HAJ SINGLE n 1.089 0.0100 0.974 0.0100 -QA1 CAK HAL SINGLE n 1.089 0.0100 0.976 0.0117 -QA1 CAK HAK SINGLE n 1.089 0.0100 0.976 0.0117 -QA1 CAL HAN SINGLE n 1.089 0.0100 0.978 0.0100 -QA1 CAL HAM SINGLE n 1.089 0.0100 0.978 0.0100 -QA1 CAM HAO SINGLE n 1.089 0.0100 0.979 0.0128 -QA1 CAM HAP SINGLE n 1.089 0.0100 0.979 0.0128 -QA1 CAN HAR SINGLE n 1.089 0.0100 0.984 0.0105 -QA1 CAN HAQ SINGLE n 1.089 0.0100 0.984 0.0105 -QA1 CAP HAS SINGLE n 1.089 0.0100 0.974 0.0200 -QA1 CAP HAT SINGLE n 1.089 0.0100 0.974 0.0200 -QA1 CAP HAU SINGLE n 1.089 0.0100 0.974 0.0200 -QA1 CAQ HAV SINGLE n 1.089 0.0100 0.973 0.0101 -QA1 CAQ HAW SINGLE n 1.089 0.0100 0.973 0.0101 -QA1 CAR HAX SINGLE n 1.089 0.0100 0.984 0.0137 -QA1 CAR HAY SINGLE n 1.089 0.0100 0.984 0.0137 -QA1 CAS HA1 SINGLE n 1.089 0.0100 0.969 0.0135 -QA1 CAS HAZ SINGLE n 1.089 0.0100 0.969 0.0135 -QA1 CAS HA0 SINGLE n 1.089 0.0100 0.969 0.0135 -QA1 CAU HA2 SINGLE n 1.082 0.0130 0.941 0.0159 -QA1 CAX HA3 SINGLE n 1.082 0.0130 0.935 0.0100 -QA1 CAY HA4 SINGLE n 1.048 0.0100 0.950 0.0200 -QA1 OAA HAA SINGLE n 0.970 0.0120 0.848 0.0200 +QA1 CAO CAQ SINGLE n 1.508 0.0128 1.508 0.0128 +QA1 CAG CAH SINGLE n 1.559 0.0123 1.559 0.0123 +QA1 CAH CAO SINGLE n 1.532 0.0100 1.532 0.0100 +QA1 CAH CAR SINGLE n 1.525 0.0200 1.525 0.0200 +QA1 CAO CAU DOUBLE n 1.368 0.0200 1.368 0.0200 +QA1 CAT CAY TRIPLE n 1.177 0.0127 1.177 0.0127 +QA1 CAR CAV SINGLE n 1.498 0.0100 1.498 0.0100 +QA1 CAU CAW SINGLE n 1.451 0.0200 1.451 0.0200 +QA1 CAV CAW DOUBLE y 1.379 0.0155 1.379 0.0155 +QA1 CAV CAX SINGLE y 1.406 0.0100 1.406 0.0100 +QA1 CAW OAB SINGLE y 1.338 0.0100 1.338 0.0100 +QA1 CAX NAC DOUBLE y 1.299 0.0100 1.299 0.0100 +QA1 NAC OAB SINGLE y 1.417 0.0133 1.417 0.0133 +QA1 CAD HAD SINGLE n 1.092 0.0100 0.980 0.0116 +QA1 CAF HAF SINGLE n 1.092 0.0100 0.986 0.0146 +QA1 CAG HAG SINGLE n 1.092 0.0100 0.990 0.0200 +QA1 CAI HAI SINGLE n 1.092 0.0100 0.973 0.0120 +QA1 CAI HAJ SINGLE n 1.092 0.0100 0.973 0.0120 +QA1 CAK HAL SINGLE n 1.092 0.0100 0.979 0.0118 +QA1 CAK HAK SINGLE n 1.092 0.0100 0.979 0.0118 +QA1 CAL HAN SINGLE n 1.092 0.0100 0.980 0.0164 +QA1 CAL HAM SINGLE n 1.092 0.0100 0.980 0.0164 +QA1 CAM HAO SINGLE n 1.092 0.0100 0.972 0.0200 +QA1 CAM HAP SINGLE n 1.092 0.0100 0.972 0.0200 +QA1 CAN HAR SINGLE n 1.092 0.0100 0.982 0.0103 +QA1 CAN HAQ SINGLE n 1.092 0.0100 0.982 0.0103 +QA1 CAP HAS SINGLE n 1.092 0.0100 0.975 0.0200 +QA1 CAP HAT SINGLE n 1.092 0.0100 0.975 0.0200 +QA1 CAP HAU SINGLE n 1.092 0.0100 0.975 0.0200 +QA1 CAQ HAV SINGLE n 1.092 0.0100 0.975 0.0103 +QA1 CAQ HAW SINGLE n 1.092 0.0100 0.975 0.0103 +QA1 CAR HAX SINGLE n 1.092 0.0100 0.982 0.0154 +QA1 CAR HAY SINGLE n 1.092 0.0100 0.982 0.0154 +QA1 CAS HA1 SINGLE n 1.092 0.0100 0.969 0.0146 +QA1 CAS HAZ SINGLE n 1.092 0.0100 0.969 0.0146 +QA1 CAS HA0 SINGLE n 1.092 0.0100 0.969 0.0146 +QA1 CAU HA2 SINGLE n 1.085 0.0150 0.942 0.0180 +QA1 CAX HA3 SINGLE n 1.085 0.0150 0.942 0.0200 +QA1 CAY HA4 SINGLE n 1.044 0.0220 0.953 0.0200 +QA1 OAA HAA SINGLE n 0.972 0.0180 0.846 0.0200 loop_ _chem_comp_angle.comp_id @@ -146,116 +204,116 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QA1 CAL CAD CAE 103.848 1.50 -QA1 CAL CAD CAF 119.365 1.50 -QA1 CAL CAD HAD 106.241 1.50 -QA1 CAE CAD CAF 114.014 1.50 -QA1 CAE CAD HAD 106.469 1.50 -QA1 CAF CAD HAD 106.057 1.50 -QA1 CAP CAE CAJ 107.911 1.50 -QA1 CAP CAE CAD 112.293 1.50 -QA1 CAP CAE CAI 109.989 1.50 -QA1 CAJ CAE CAD 99.874 1.50 -QA1 CAJ CAE CAI 116.818 1.50 -QA1 CAD CAE CAI 108.353 1.50 -QA1 CAD CAF CAM 111.562 1.50 -QA1 CAD CAF CAG 108.824 1.50 -QA1 CAD CAF HAF 108.729 1.50 -QA1 CAM CAF CAG 110.602 1.50 -QA1 CAM CAF HAF 108.639 1.50 -QA1 CAG CAF HAF 108.691 1.50 -QA1 CAF CAG CAK 111.905 1.50 -QA1 CAF CAG CAH 112.536 1.50 -QA1 CAF CAG HAG 106.087 1.50 -QA1 CAK CAG CAH 114.955 1.51 -QA1 CAK CAG HAG 106.099 1.50 -QA1 CAH CAG HAG 105.600 1.50 -QA1 CAS CAH CAG 112.973 2.21 -QA1 CAS CAH CAO 108.636 1.79 -QA1 CAS CAH CAR 108.911 1.69 -QA1 CAG CAH CAO 109.664 2.20 -QA1 CAG CAH CAR 112.203 2.71 -QA1 CAO CAH CAR 109.299 2.39 -QA1 CAE CAI CAK 111.058 1.50 -QA1 CAE CAI HAI 109.442 1.50 -QA1 CAE CAI HAJ 109.442 1.50 -QA1 CAK CAI HAI 109.340 1.50 -QA1 CAK CAI HAJ 109.340 1.50 -QA1 HAI CAI HAJ 107.979 1.50 -QA1 OAA CAJ CAN 109.460 1.94 -QA1 OAA CAJ CAE 113.288 2.60 -QA1 OAA CAJ CAT 108.861 1.50 -QA1 CAN CAJ CAE 102.752 1.50 -QA1 CAN CAJ CAT 111.329 2.26 -QA1 CAE CAJ CAT 111.595 1.50 -QA1 CAI CAK CAG 113.533 1.50 -QA1 CAI CAK HAL 108.860 1.50 -QA1 CAI CAK HAK 108.860 1.50 +QA1 CAL CAD CAE 103.857 1.50 +QA1 CAL CAD CAF 119.037 2.17 +QA1 CAL CAD HAD 106.275 1.50 +QA1 CAE CAD CAF 113.918 1.50 +QA1 CAE CAD HAD 106.424 1.59 +QA1 CAF CAD HAD 106.088 1.50 +QA1 CAP CAE CAJ 108.060 1.50 +QA1 CAP CAE CAD 112.338 1.50 +QA1 CAP CAE CAI 109.966 1.50 +QA1 CAJ CAE CAD 99.905 1.50 +QA1 CAJ CAE CAI 116.895 1.50 +QA1 CAD CAE CAI 108.499 1.50 +QA1 CAD CAF CAM 111.579 1.50 +QA1 CAD CAF CAG 108.993 1.50 +QA1 CAD CAF HAF 108.689 1.50 +QA1 CAM CAF CAG 110.614 1.50 +QA1 CAM CAF HAF 108.553 1.50 +QA1 CAG CAF HAF 108.680 1.50 +QA1 CAF CAG CAK 111.876 1.50 +QA1 CAF CAG CAH 112.490 1.50 +QA1 CAF CAG HAG 106.081 1.50 +QA1 CAK CAG CAH 114.737 2.06 +QA1 CAK CAG HAG 106.147 1.50 +QA1 CAH CAG HAG 105.442 1.50 +QA1 CAS CAH CAG 112.684 3.00 +QA1 CAS CAH CAO 108.865 3.00 +QA1 CAS CAH CAR 109.845 1.50 +QA1 CAG CAH CAO 109.710 3.00 +QA1 CAG CAH CAR 112.148 3.00 +QA1 CAO CAH CAR 109.347 3.00 +QA1 CAE CAI CAK 111.042 1.50 +QA1 CAE CAI HAI 109.456 1.50 +QA1 CAE CAI HAJ 109.456 1.50 +QA1 CAK CAI HAI 109.353 1.50 +QA1 CAK CAI HAJ 109.353 1.50 +QA1 HAI CAI HAJ 107.936 1.50 +QA1 OAA CAJ CAN 110.364 3.00 +QA1 OAA CAJ CAE 112.820 3.00 +QA1 OAA CAJ CAT 108.987 1.50 +QA1 CAN CAJ CAE 102.906 1.50 +QA1 CAN CAJ CAT 110.460 2.24 +QA1 CAE CAJ CAT 111.402 1.50 +QA1 CAI CAK CAG 113.511 1.50 +QA1 CAI CAK HAL 108.864 1.50 +QA1 CAI CAK HAK 108.864 1.50 QA1 CAG CAK HAL 108.840 1.50 QA1 CAG CAK HAK 108.840 1.50 -QA1 HAL CAK HAK 107.720 1.50 -QA1 CAN CAL CAD 104.122 1.50 -QA1 CAN CAL HAN 111.069 1.50 -QA1 CAN CAL HAM 111.069 1.50 -QA1 CAD CAL HAN 110.972 1.50 -QA1 CAD CAL HAM 110.972 1.50 -QA1 HAN CAL HAM 109.060 1.50 -QA1 CAF CAM CAQ 111.699 1.50 -QA1 CAF CAM HAO 109.128 1.50 -QA1 CAF CAM HAP 109.128 1.50 -QA1 CAQ CAM HAO 109.235 1.50 -QA1 CAQ CAM HAP 109.235 1.50 -QA1 HAO CAM HAP 107.970 1.50 -QA1 CAL CAN CAJ 104.443 2.26 -QA1 CAL CAN HAR 110.386 1.50 -QA1 CAL CAN HAQ 110.386 1.50 -QA1 CAJ CAN HAR 110.432 1.50 -QA1 CAJ CAN HAQ 110.432 1.50 -QA1 HAR CAN HAQ 108.495 1.50 -QA1 CAQ CAO CAH 115.536 1.74 -QA1 CAQ CAO CAU 123.570 1.50 -QA1 CAH CAO CAU 120.895 2.37 -QA1 CAE CAP HAS 109.651 1.50 -QA1 CAE CAP HAT 109.651 1.50 -QA1 CAE CAP HAU 109.651 1.50 -QA1 HAS CAP HAT 109.337 1.50 -QA1 HAS CAP HAU 109.337 1.50 -QA1 HAT CAP HAU 109.337 1.50 -QA1 CAM CAQ CAO 114.140 2.50 -QA1 CAM CAQ HAV 109.205 1.50 -QA1 CAM CAQ HAW 109.205 1.50 -QA1 CAO CAQ HAV 109.148 1.50 -QA1 CAO CAQ HAW 109.148 1.50 -QA1 HAV CAQ HAW 107.957 1.50 -QA1 CAH CAR CAV 110.406 1.50 -QA1 CAH CAR HAX 108.918 1.50 -QA1 CAH CAR HAY 108.918 1.50 -QA1 CAV CAR HAX 109.444 1.50 -QA1 CAV CAR HAY 109.444 1.50 -QA1 HAX CAR HAY 107.959 1.50 -QA1 CAH CAS HA1 109.558 1.50 -QA1 CAH CAS HAZ 109.558 1.50 -QA1 CAH CAS HA0 109.558 1.50 -QA1 HA1 CAS HAZ 109.398 1.50 -QA1 HA1 CAS HA0 109.398 1.50 -QA1 HAZ CAS HA0 109.398 1.50 -QA1 CAJ CAT CAY 177.354 1.50 -QA1 CAO CAU CAW 117.727 3.00 -QA1 CAO CAU HA2 120.637 1.50 -QA1 CAW CAU HA2 121.636 1.50 -QA1 CAR CAV CAW 121.456 2.35 -QA1 CAR CAV CAX 130.922 1.50 -QA1 CAW CAV CAX 107.622 1.55 -QA1 CAU CAW CAV 123.610 3.00 -QA1 CAU CAW OAB 127.437 2.42 -QA1 CAV CAW OAB 108.953 1.50 -QA1 CAV CAX NAC 108.861 1.50 -QA1 CAV CAX HA3 125.032 1.50 -QA1 NAC CAX HA3 126.107 1.50 -QA1 CAT CAY HA4 178.856 1.75 -QA1 CAX NAC OAB 106.559 1.50 -QA1 CAJ OAA HAA 107.535 3.00 -QA1 CAW OAB NAC 108.005 1.50 +QA1 HAL CAK HAK 107.743 1.50 +QA1 CAN CAL CAD 104.217 1.50 +QA1 CAN CAL HAN 111.001 1.50 +QA1 CAN CAL HAM 111.001 1.50 +QA1 CAD CAL HAN 110.993 1.50 +QA1 CAD CAL HAM 110.993 1.50 +QA1 HAN CAL HAM 108.868 2.99 +QA1 CAF CAM CAQ 111.714 1.50 +QA1 CAF CAM HAO 109.108 1.50 +QA1 CAF CAM HAP 109.108 1.50 +QA1 CAQ CAM HAO 109.257 1.50 +QA1 CAQ CAM HAP 109.257 1.50 +QA1 HAO CAM HAP 107.996 1.50 +QA1 CAL CAN CAJ 104.595 3.00 +QA1 CAL CAN HAR 110.399 1.50 +QA1 CAL CAN HAQ 110.399 1.50 +QA1 CAJ CAN HAR 110.302 1.74 +QA1 CAJ CAN HAQ 110.302 1.74 +QA1 HAR CAN HAQ 108.565 1.50 +QA1 CAQ CAO CAH 115.483 2.75 +QA1 CAQ CAO CAU 123.781 3.00 +QA1 CAH CAO CAU 120.736 3.00 +QA1 CAE CAP HAS 109.711 1.50 +QA1 CAE CAP HAT 109.711 1.50 +QA1 CAE CAP HAU 109.711 1.50 +QA1 HAS CAP HAT 109.325 1.85 +QA1 HAS CAP HAU 109.325 1.85 +QA1 HAT CAP HAU 109.325 1.85 +QA1 CAM CAQ CAO 113.872 3.00 +QA1 CAM CAQ HAV 109.247 1.50 +QA1 CAM CAQ HAW 109.247 1.50 +QA1 CAO CAQ HAV 109.116 1.50 +QA1 CAO CAQ HAW 109.116 1.50 +QA1 HAV CAQ HAW 107.919 1.50 +QA1 CAH CAR CAV 110.192 2.42 +QA1 CAH CAR HAX 108.298 3.00 +QA1 CAH CAR HAY 108.298 3.00 +QA1 CAV CAR HAX 109.379 1.50 +QA1 CAV CAR HAY 109.379 1.50 +QA1 HAX CAR HAY 108.150 1.50 +QA1 CAH CAS HA1 110.736 2.00 +QA1 CAH CAS HAZ 110.736 2.00 +QA1 CAH CAS HA0 110.736 2.00 +QA1 HA1 CAS HAZ 109.368 1.50 +QA1 HA1 CAS HA0 109.368 1.50 +QA1 HAZ CAS HA0 109.368 1.50 +QA1 CAJ CAT CAY 180.000 3.00 +QA1 CAO CAU CAW 118.235 3.00 +QA1 CAO CAU HA2 120.404 1.50 +QA1 CAW CAU HA2 121.360 1.50 +QA1 CAR CAV CAW 119.950 1.50 +QA1 CAR CAV CAX 132.325 2.92 +QA1 CAW CAV CAX 107.725 3.00 +QA1 CAU CAW CAV 124.317 3.00 +QA1 CAU CAW OAB 127.312 3.00 +QA1 CAV CAW OAB 108.372 1.50 +QA1 CAV CAX NAC 112.425 1.50 +QA1 CAV CAX HA3 125.216 3.00 +QA1 NAC CAX HA3 122.359 3.00 +QA1 CAT CAY HA4 180.000 3.00 +QA1 CAX NAC OAB 104.541 1.50 +QA1 CAJ OAA HAA 108.808 3.00 +QA1 CAW OAB NAC 106.937 1.50 loop_ _chem_comp_tor.comp_id @@ -267,34 +325,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QA1 sp3_sp3_2 CAL CAD CAE CAP 180.000 10.0 3 -QA1 sp3_sp3_134 CAL CAD CAF CAM 180.000 10.0 3 -QA1 sp3_sp3_46 CAE CAD CAL CAN 60.000 10.0 3 -QA1 sp2_sp3_1 CAH CAO CAQ CAM 0.000 10.0 6 -QA1 sp2_sp2_3 CAQ CAO CAU CAW 180.000 5.0 2 -QA1 sp2_sp3_13 CAW CAV CAR CAH 0.000 10.0 6 -QA1 other_tor_1 CAJ CAT CAY HA4 180.000 10.0 1 -QA1 sp2_sp2_5 CAO CAU CAW CAV 0.000 5.0 2 -QA1 const_sp2_sp2_1 CAR CAV CAW CAU 0.000 5.0 2 -QA1 const_12 CAR CAV CAX NAC 180.000 10.0 2 -QA1 const_sp2_sp2_6 CAU CAW OAB NAC 180.000 5.0 2 -QA1 sp3_sp3_109 CAJ CAE CAP HAS 180.000 10.0 3 -QA1 sp3_sp3_13 CAP CAE CAI CAK 180.000 10.0 3 -QA1 sp3_sp3_77 CAP CAE CAJ OAA -60.000 10.0 3 -QA1 const_sp2_sp2_8 CAV CAX NAC OAB 0.000 5.0 2 -QA1 const_sp2_sp2_7 CAX NAC OAB CAW 0.000 5.0 2 -QA1 sp3_sp3_37 CAD CAF CAG CAK 60.000 10.0 3 -QA1 sp3_sp3_85 CAD CAF CAM CAQ -60.000 10.0 3 -QA1 sp3_sp3_101 CAF CAG CAH CAS 180.000 10.0 3 -QA1 sp3_sp3_28 CAF CAG CAK CAI -60.000 10.0 3 -QA1 sp2_sp3_8 CAQ CAO CAH CAS 120.000 10.0 6 -QA1 sp3_sp3_142 CAS CAH CAR CAV 60.000 10.0 3 -QA1 sp3_sp3_121 CAG CAH CAS HA1 180.000 10.0 3 -QA1 sp3_sp3_19 CAE CAI CAK CAG 60.000 10.0 3 -QA1 sp3_sp3_67 OAA CAJ CAN CAL -60.000 10.0 3 -QA1 sp3_sp3_120 CAT CAJ OAA HAA -60.000 10.0 3 -QA1 sp3_sp3_55 CAD CAL CAN CAJ -60.000 10.0 3 -QA1 sp3_sp3_91 CAF CAM CAQ CAO -60.000 10.0 3 +QA1 sp3_sp3_1 CAL CAD CAE CAP 180.000 10.0 3 +QA1 sp3_sp3_2 CAL CAD CAF CAM 180.000 10.0 3 +QA1 sp3_sp3_3 CAE CAD CAL CAN 60.000 10.0 3 +QA1 sp2_sp3_1 CAH CAO CAQ CAM 0.000 20.0 6 +QA1 sp2_sp2_1 CAQ CAO CAU CAW 180.000 5.0 1 +QA1 sp2_sp3_2 CAW CAV CAR CAH 0.000 20.0 6 +QA1 sp2_sp2_2 CAO CAU CAW CAV 0.000 5.0 1 +QA1 const_0 CAR CAV CAW CAU 0.000 0.0 1 +QA1 const_1 CAR CAV CAX NAC 180.000 0.0 1 +QA1 const_2 CAU CAW OAB NAC 180.000 0.0 1 +QA1 sp3_sp3_4 CAJ CAE CAP HAS 180.000 10.0 3 +QA1 sp3_sp3_5 CAP CAE CAI CAK 180.000 10.0 3 +QA1 sp3_sp3_6 CAP CAE CAJ OAA -60.000 10.0 3 +QA1 const_3 CAV CAX NAC OAB 0.000 0.0 1 +QA1 const_4 CAX NAC OAB CAW 0.000 0.0 1 +QA1 sp3_sp3_7 CAD CAF CAG CAK 60.000 10.0 3 +QA1 sp3_sp3_8 CAD CAF CAM CAQ -60.000 10.0 3 +QA1 sp3_sp3_9 CAF CAG CAH CAS 180.000 10.0 3 +QA1 sp3_sp3_10 CAF CAG CAK CAI -60.000 10.0 3 +QA1 sp2_sp3_3 CAQ CAO CAH CAS 120.000 20.0 6 +QA1 sp3_sp3_11 CAS CAH CAR CAV 60.000 10.0 3 +QA1 sp3_sp3_12 CAG CAH CAS HA1 180.000 10.0 3 +QA1 sp3_sp3_13 CAE CAI CAK CAG 60.000 10.0 3 +QA1 sp3_sp3_14 OAA CAJ CAN CAL -60.000 10.0 3 +QA1 sp3_sp3_15 CAT CAJ OAA HAA -60.000 10.0 3 +QA1 sp3_sp3_16 CAD CAL CAN CAJ -60.000 10.0 3 +QA1 sp3_sp3_17 CAF CAM CAQ CAO -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -333,26 +390,60 @@ QA1 plan-3 CAU 0.020 QA1 plan-3 CAW 0.020 QA1 plan-3 HA2 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QA1 ring-1 CAD NO +QA1 ring-1 CAE NO +QA1 ring-1 CAJ NO +QA1 ring-1 CAL NO +QA1 ring-1 CAN NO +QA1 ring-2 CAD NO +QA1 ring-2 CAE NO +QA1 ring-2 CAF NO +QA1 ring-2 CAG NO +QA1 ring-2 CAI NO +QA1 ring-2 CAK NO +QA1 ring-3 CAF NO +QA1 ring-3 CAG NO +QA1 ring-3 CAH NO +QA1 ring-3 CAM NO +QA1 ring-3 CAO NO +QA1 ring-3 CAQ NO +QA1 ring-4 CAH NO +QA1 ring-4 CAO NO +QA1 ring-4 CAR NO +QA1 ring-4 CAU NO +QA1 ring-4 CAV NO +QA1 ring-4 CAW NO +QA1 ring-5 CAV YES +QA1 ring-5 CAW YES +QA1 ring-5 CAX YES +QA1 ring-5 NAC YES +QA1 ring-5 OAB YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -QA1 SMILES ACDLabs 12.01 C21C(C(C#C)(CC1)O)(CCC3C2CCC=4C3(Cc5c(C=4)onc5)C)C -QA1 InChI InChI 1.03 InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1 -QA1 InChIKey InChI 1.03 POZRVZJJTULAOH-LHZXLZLDSA-N -QA1 SMILES_CANONICAL CACTVS 3.385 C[C@]12Cc3cnoc3C=C1CC[C@@H]4[C@@H]2CC[C@@]5(C)[C@H]4CC[C@@]5(O)C#C -QA1 SMILES CACTVS 3.385 C[C]12Cc3cnoc3C=C1CC[CH]4[CH]2CC[C]5(C)[CH]4CC[C]5(O)C#C -QA1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=Cc5c(cno5)C[C@]34C -QA1 SMILES "OpenEye OEToolkits" 2.0.7 CC12CCC3C(C1CCC2(C#C)O)CCC4=Cc5c(cno5)CC34C +QA1 SMILES ACDLabs 12.01 "C21C(C(C#C)(CC1)O)(CCC3C2CCC=4C3(Cc5c(C=4)onc5)C)C" +QA1 InChI InChI 1.03 "InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1" +QA1 InChIKey InChI 1.03 POZRVZJJTULAOH-LHZXLZLDSA-N +QA1 SMILES_CANONICAL CACTVS 3.385 "C[C@]12Cc3cnoc3C=C1CC[C@@H]4[C@@H]2CC[C@@]5(C)[C@H]4CC[C@@]5(O)C#C" +QA1 SMILES CACTVS 3.385 "C[C]12Cc3cnoc3C=C1CC[CH]4[CH]2CC[C]5(C)[CH]4CC[C]5(O)C#C" +QA1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=Cc5c(cno5)C[C@]34C" +QA1 SMILES "OpenEye OEToolkits" 2.0.7 "CC12CCC3C(C1CCC2(C#C)O)CCC4=Cc5c(cno5)CC34C" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -QA1 acedrg 243 "dictionary generator" -QA1 acedrg_database 11 "data source" -QA1 rdkit 2017.03.2 "Chemoinformatics tool" -QA1 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QA1 acedrg 326 "dictionary generator" +QA1 acedrg_database 12 "data source" +QA1 rdkit 2023.03.3 "Chemoinformatics tool" +QA1 servalcat 0.4.120 'optimization tool' diff --git a/q/QAF.cif b/q/QAF.cif index 58ea4019d..331c2965b 100644 --- a/q/QAF.cif +++ b/q/QAF.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,105 +7,150 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -QAF QAF {2-[3-(hex-1-yn-1-yl)pyridinium-1-yl]ethane-1,1-diyl}bis(phosphonate) NON-POLYMER 38 22 . -# +QAF QAF "{2-[3-(hex-1-yn-1-yl)pyridinium-1-yl]ethane-1,1-diyl}bis(phosphonate)" NON-POLYMER 38 22 . + data_comp_QAF -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QAF C01 C CH3 0 26.972 -21.502 16.587 -QAF C02 C CH2 0 26.753 -21.553 15.093 -QAF C03 C CH2 0 27.276 -22.821 14.445 -QAF C04 C CH2 0 27.066 -22.889 12.937 -QAF C05 C CSP 0 27.609 -24.124 12.360 -QAF C06 C CSP 0 27.996 -25.160 11.919 -QAF C07 C CR6 0 28.530 -26.392 11.402 -QAF C08 C CR16 0 28.063 -26.887 10.188 -QAF C09 C CR16 0 28.573 -28.070 9.688 -QAF C10 C CR16 0 29.544 -28.753 10.396 -QAF N11 N NR6 1 30.020 -28.281 11.608 -QAF C12 C CH2 0 31.063 -29.035 12.335 -QAF C13 C CH1 0 30.530 -30.325 12.968 -QAF P14 P P 0 31.886 -31.294 13.735 -QAF O15 O O 0 31.372 -32.697 13.915 -QAF O16 O OP -1 32.188 -30.639 15.054 -QAF O17 O OP -1 33.073 -31.258 12.812 -QAF P18 P P 0 29.168 -29.971 14.144 -QAF O19 O O 0 27.919 -29.809 13.322 -QAF O20 O OP -1 29.069 -31.148 15.074 -QAF O21 O OP -1 29.517 -28.709 14.883 -QAF C22 C CR16 0 29.518 -27.079 12.128 -QAF H01 H H 0 26.617 -20.668 16.940 -QAF H01A H H 0 27.925 -21.554 16.778 -QAF H01B H H 0 26.517 -22.251 17.008 -QAF H02 H H 0 27.198 -20.781 14.680 -QAF H02A H H 0 25.792 -21.478 14.910 -QAF H03 H H 0 26.832 -23.591 14.858 -QAF H03A H H 0 28.235 -22.896 14.632 -QAF H04 H H 0 27.506 -22.120 12.510 -QAF H04A H H 0 26.105 -22.842 12.738 -QAF H08 H H 0 27.402 -26.419 9.709 -QAF H09 H H 0 28.261 -28.412 8.866 -QAF H10 H H 0 29.889 -29.560 10.051 -QAF H12 H H 0 31.445 -28.470 13.039 -QAF H12A H H 0 31.781 -29.263 11.709 -QAF H13 H H 0 30.154 -30.871 12.231 -QAF H22 H H 0 29.837 -26.749 12.951 +QAF C01 C01 C CH3 0 26.946 -21.515 16.603 +QAF C02 C02 C CH2 0 26.812 -21.555 15.089 +QAF C03 C03 C CH2 0 27.276 -22.834 14.414 +QAF C04 C04 C CH2 0 27.124 -22.867 12.893 +QAF C05 C05 C CSP 0 27.627 -24.122 12.342 +QAF C06 C06 C CSP 0 28.046 -25.148 11.896 +QAF C07 C07 C CR6 0 28.561 -26.384 11.362 +QAF C08 C08 C CR16 0 28.125 -26.853 10.132 +QAF C09 C09 C CR16 0 28.638 -28.039 9.646 +QAF C10 C10 C CR16 0 29.569 -28.728 10.383 +QAF N11 N11 N NH0 1 29.976 -28.262 11.591 +QAF C12 C12 C CH2 0 31.001 -29.031 12.369 +QAF C13 C13 C CH1 0 30.487 -30.297 13.079 +QAF P14 P14 P P 0 31.843 -31.346 13.679 +QAF O15 O15 O O 0 31.247 -32.703 14.019 +QAF O16 O16 O OP -1 32.397 -30.652 14.914 +QAF O17 O17 O OP -1 32.898 -31.472 12.589 +QAF P18 P18 P P 0 29.200 -29.953 14.312 +QAF O19 O19 O O 0 27.941 -29.594 13.539 +QAF O20 O20 O OP -1 28.996 -31.211 15.143 +QAF O21 O21 O OP -1 29.681 -28.793 15.172 +QAF C22 C22 C CR16 0 29.498 -27.104 12.073 +QAF H01 H01 H H 0 26.624 -20.656 16.936 +QAF H01A H01A H H 0 27.882 -21.629 16.853 +QAF H01B H01B H H 0 26.416 -22.234 16.998 +QAF H02 H02 H H 0 27.324 -20.806 14.716 +QAF H02A H02A H H 0 25.869 -21.408 14.860 +QAF H03 H03 H H 0 26.771 -23.586 14.794 +QAF H03A H03A H H 0 28.222 -22.976 14.636 +QAF H04 H04 H H 0 27.617 -22.117 12.499 +QAF H04A H04A H H 0 26.179 -22.763 12.657 +QAF H08 H08 H H 0 27.488 -26.371 9.634 +QAF H09 H09 H H 0 28.353 -28.377 8.809 +QAF H10 H10 H H 0 29.921 -29.542 10.057 +QAF H12 H12 H H 0 31.399 -28.448 13.043 +QAF H12A H12A H H 0 31.716 -29.293 11.760 +QAF H13 H13 H H 0 30.030 -30.862 12.404 +QAF H22 H22 H H 0 29.797 -26.794 12.912 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QAF C01 C(CCHH)(H)3 +QAF C02 C(CCHH)(CH3)(H)2 +QAF C03 C(CCHH)2(H)2 +QAF C04 C(CCHH)(CC)(H)2 +QAF C05 C(CC[6a])(CCHH) +QAF C06 C(C[6a]C[6a]2)(CC) +QAF C07 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CC){1|C<3>,1|C<4>,1|H<1>} +QAF C08 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|N<3>,2|H<1>} +QAF C09 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<2>,1|C<3>,1|C<4>} +QAF C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(H){1|C<3>,2|H<1>} +QAF N11 N[6a](C[6a]C[6a]H)2(CCHH){1|C<2>,1|C<3>,1|H<1>} +QAF C12 C(N[6a]C[6a]2)(CHPP)(H)2 +QAF C13 C(CN[6a]HH)(PO3)2(H) +QAF P14 P(CCHP)(O)3 +QAF O15 O(PCOO) +QAF O16 O(PCOO) +QAF O17 O(PCOO) +QAF P18 P(CCHP)(O)3 +QAF O19 O(PCOO) +QAF O20 O(PCOO) +QAF O21 O(PCOO) +QAF C22 C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(H){1|C<3>,2|H<1>} +QAF H01 H(CCHH) +QAF H01A H(CCHH) +QAF H01B H(CCHH) +QAF H02 H(CCCH) +QAF H02A H(CCCH) +QAF H03 H(CCCH) +QAF H03A H(CCCH) +QAF H04 H(CCCH) +QAF H04A H(CCCH) +QAF H08 H(C[6a]C[6a]2) +QAF H09 H(C[6a]C[6a]2) +QAF H10 H(C[6a]C[6a]N[6a]) +QAF H12 H(CN[6a]CH) +QAF H12A H(CN[6a]CH) +QAF H13 H(CCPP) +QAF H22 H(C[6a]C[6a]N[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -QAF C01 C02 SINGLE n 1.510 0.0200 1.510 0.0200 -QAF C02 C03 SINGLE n 1.517 0.0200 1.517 0.0200 -QAF C03 C04 SINGLE n 1.524 0.0200 1.524 0.0200 -QAF C04 C05 SINGLE n 1.468 0.0104 1.468 0.0104 -QAF C05 C06 TRIPLE n 1.190 0.0100 1.190 0.0100 -QAF C06 C07 SINGLE n 1.439 0.0100 1.439 0.0100 -QAF C07 C08 DOUBLE y 1.388 0.0100 1.388 0.0100 -QAF C07 C22 SINGLE y 1.397 0.0142 1.397 0.0142 -QAF C08 C09 SINGLE y 1.379 0.0100 1.379 0.0100 -QAF C09 C10 DOUBLE y 1.380 0.0129 1.380 0.0129 -QAF C10 N11 SINGLE y 1.378 0.0177 1.378 0.0177 -QAF N11 C12 SINGLE n 1.477 0.0100 1.477 0.0100 -QAF N11 C22 DOUBLE y 1.398 0.0100 1.398 0.0100 -QAF C12 C13 SINGLE n 1.530 0.0136 1.530 0.0136 -QAF C13 P14 SINGLE n 1.834 0.0163 1.834 0.0163 -QAF C13 P18 SINGLE n 1.834 0.0163 1.834 0.0163 -QAF P14 O15 DOUBLE n 1.505 0.0200 1.505 0.0200 -QAF P14 O16 SINGLE n 1.505 0.0200 1.505 0.0200 -QAF P14 O17 SINGLE n 1.505 0.0200 1.505 0.0200 -QAF P18 O19 DOUBLE n 1.505 0.0200 1.505 0.0200 -QAF P18 O20 SINGLE n 1.505 0.0200 1.505 0.0200 -QAF P18 O21 SINGLE n 1.505 0.0200 1.505 0.0200 -QAF C01 H01 SINGLE n 1.089 0.0100 0.973 0.0157 -QAF C01 H01A SINGLE n 1.089 0.0100 0.973 0.0157 -QAF C01 H01B SINGLE n 1.089 0.0100 0.973 0.0157 -QAF C02 H02 SINGLE n 1.089 0.0100 0.982 0.0155 -QAF C02 H02A SINGLE n 1.089 0.0100 0.982 0.0155 -QAF C03 H03 SINGLE n 1.089 0.0100 0.980 0.0146 -QAF C03 H03A SINGLE n 1.089 0.0100 0.980 0.0146 -QAF C04 H04 SINGLE n 1.089 0.0100 0.983 0.0183 -QAF C04 H04A SINGLE n 1.089 0.0100 0.983 0.0183 -QAF C08 H08 SINGLE n 1.082 0.0130 0.941 0.0168 -QAF C09 H09 SINGLE n 1.082 0.0130 0.943 0.0190 -QAF C10 H10 SINGLE n 1.082 0.0130 0.943 0.0169 -QAF C12 H12 SINGLE n 1.089 0.0100 0.980 0.0157 -QAF C12 H12A SINGLE n 1.089 0.0100 0.980 0.0157 -QAF C13 H13 SINGLE n 1.089 0.0100 0.992 0.0200 -QAF C22 H22 SINGLE n 1.082 0.0130 0.943 0.0169 +QAF C01 C02 SINGLE n 1.513 0.0200 1.513 0.0200 +QAF C02 C03 SINGLE n 1.504 0.0200 1.504 0.0200 +QAF C03 C04 SINGLE n 1.523 0.0200 1.523 0.0200 +QAF C04 C05 SINGLE n 1.460 0.0100 1.460 0.0100 +QAF C05 C06 TRIPLE n 1.195 0.0100 1.195 0.0100 +QAF C06 C07 SINGLE n 1.442 0.0149 1.442 0.0149 +QAF C07 C08 DOUBLE y 1.390 0.0199 1.390 0.0199 +QAF C07 C22 SINGLE y 1.379 0.0107 1.379 0.0107 +QAF C08 C09 SINGLE y 1.382 0.0141 1.382 0.0141 +QAF C09 C10 DOUBLE y 1.373 0.0100 1.373 0.0100 +QAF C10 N11 SINGLE y 1.345 0.0200 1.345 0.0200 +QAF N11 C12 SINGLE n 1.485 0.0140 1.485 0.0140 +QAF N11 C22 DOUBLE y 1.338 0.0113 1.338 0.0113 +QAF C12 C13 SINGLE n 1.525 0.0177 1.525 0.0177 +QAF C13 P14 SINGLE n 1.805 0.0200 1.805 0.0200 +QAF C13 P18 SINGLE n 1.805 0.0200 1.805 0.0200 +QAF P14 O15 DOUBLE n 1.523 0.0140 1.523 0.0140 +QAF P14 O16 SINGLE n 1.523 0.0140 1.523 0.0140 +QAF P14 O17 SINGLE n 1.523 0.0140 1.523 0.0140 +QAF P18 O19 DOUBLE n 1.523 0.0140 1.523 0.0140 +QAF P18 O20 SINGLE n 1.523 0.0140 1.523 0.0140 +QAF P18 O21 SINGLE n 1.523 0.0140 1.523 0.0140 +QAF C01 H01 SINGLE n 1.092 0.0100 0.976 0.0140 +QAF C01 H01A SINGLE n 1.092 0.0100 0.976 0.0140 +QAF C01 H01B SINGLE n 1.092 0.0100 0.976 0.0140 +QAF C02 H02 SINGLE n 1.092 0.0100 0.981 0.0155 +QAF C02 H02A SINGLE n 1.092 0.0100 0.981 0.0155 +QAF C03 H03 SINGLE n 1.092 0.0100 0.982 0.0149 +QAF C03 H03A SINGLE n 1.092 0.0100 0.982 0.0149 +QAF C04 H04 SINGLE n 1.092 0.0100 0.979 0.0200 +QAF C04 H04A SINGLE n 1.092 0.0100 0.979 0.0200 +QAF C08 H08 SINGLE n 1.085 0.0150 0.941 0.0195 +QAF C09 H09 SINGLE n 1.085 0.0150 0.946 0.0100 +QAF C10 H10 SINGLE n 1.085 0.0150 0.945 0.0200 +QAF C12 H12 SINGLE n 1.092 0.0100 0.976 0.0100 +QAF C12 H12A SINGLE n 1.092 0.0100 0.976 0.0100 +QAF C13 H13 SINGLE n 1.092 0.0100 0.992 0.0178 +QAF C22 H22 SINGLE n 1.085 0.0150 0.943 0.0192 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -114,74 +158,75 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QAF C02 C01 H01 109.554 1.50 -QAF C02 C01 H01A 109.554 1.50 -QAF C02 C01 H01B 109.554 1.50 -QAF H01 C01 H01A 109.380 1.50 -QAF H01 C01 H01B 109.380 1.50 -QAF H01A C01 H01B 109.380 1.50 -QAF C01 C02 C03 113.719 3.00 -QAF C01 C02 H02 108.918 1.50 -QAF C01 C02 H02A 108.918 1.50 -QAF C03 C02 H02 108.758 1.50 -QAF C03 C02 H02A 108.758 1.50 -QAF H02 C02 H02A 107.763 1.50 -QAF C02 C03 C04 114.371 2.50 -QAF C02 C03 H03 108.653 1.50 -QAF C02 C03 H03A 108.653 1.50 -QAF C04 C03 H03 108.651 1.50 -QAF C04 C03 H03A 108.651 1.50 -QAF H03 C03 H03A 107.646 1.50 -QAF C03 C04 C05 111.839 1.50 -QAF C03 C04 H04 109.246 1.50 -QAF C03 C04 H04A 109.246 1.50 -QAF C05 C04 H04 107.904 3.00 -QAF C05 C04 H04A 107.904 3.00 -QAF H04 C04 H04A 107.879 1.85 -QAF C04 C05 C06 176.729 1.94 -QAF C05 C06 C07 177.148 2.11 -QAF C06 C07 C08 119.771 1.50 -QAF C06 C07 C22 119.770 1.50 -QAF C08 C07 C22 120.458 1.50 -QAF C07 C08 C09 119.442 1.50 -QAF C07 C08 H08 120.330 1.50 -QAF C09 C08 H08 120.228 1.50 -QAF C08 C09 C10 120.050 1.50 -QAF C08 C09 H09 120.068 1.50 -QAF C10 C09 H09 119.882 1.50 -QAF C09 C10 N11 121.904 1.50 -QAF C09 C10 H10 119.234 1.50 -QAF N11 C10 H10 118.862 1.50 -QAF C10 N11 C12 120.097 1.50 -QAF C10 N11 C22 119.806 1.50 -QAF C12 N11 C22 120.097 1.50 -QAF N11 C12 C13 112.079 1.50 -QAF N11 C12 H12 108.980 1.50 -QAF N11 C12 H12A 108.980 1.50 -QAF C13 C12 H12 108.654 1.50 -QAF C13 C12 H12A 108.654 1.50 -QAF H12 C12 H12A 107.893 1.50 -QAF C12 C13 P14 111.410 2.87 -QAF C12 C13 P18 111.410 2.87 -QAF C12 C13 H13 107.699 1.50 -QAF P14 C13 P18 114.813 3.00 -QAF P14 C13 H13 108.528 1.50 -QAF P18 C13 H13 108.528 1.50 -QAF C13 P14 O15 110.326 3.00 -QAF C13 P14 O16 110.326 3.00 -QAF C13 P14 O17 110.326 3.00 -QAF O15 P14 O16 112.502 1.50 -QAF O15 P14 O17 112.502 1.50 -QAF O16 P14 O17 112.502 1.50 -QAF C13 P18 O19 110.326 3.00 -QAF C13 P18 O20 110.326 3.00 -QAF C13 P18 O21 110.326 3.00 -QAF O19 P18 O20 112.502 1.50 -QAF O19 P18 O21 112.502 1.50 -QAF O20 P18 O21 112.502 1.50 -QAF C07 C22 N11 118.340 1.50 -QAF C07 C22 H22 121.452 1.50 -QAF N11 C22 H22 120.207 1.50 +QAF C02 C01 H01 109.544 1.50 +QAF C02 C01 H01A 109.544 1.50 +QAF C02 C01 H01B 109.544 1.50 +QAF H01 C01 H01A 109.381 1.50 +QAF H01 C01 H01B 109.381 1.50 +QAF H01A C01 H01B 109.381 1.50 +QAF C01 C02 C03 114.014 3.00 +QAF C01 C02 H02 108.861 1.94 +QAF C01 C02 H02A 108.861 1.94 +QAF C03 C02 H02 108.682 2.59 +QAF C03 C02 H02A 108.682 2.59 +QAF H02 C02 H02A 107.740 2.11 +QAF C02 C03 C04 113.410 3.00 +QAF C02 C03 H03 108.530 2.67 +QAF C02 C03 H03A 108.530 2.67 +QAF C04 C03 H03 108.822 1.50 +QAF C04 C03 H03A 108.822 1.50 +QAF H03 C03 H03A 107.566 1.82 +QAF C03 C04 C05 111.146 1.50 +QAF C03 C04 H04 109.283 1.50 +QAF C03 C04 H04A 109.283 1.50 +QAF C05 C04 H04 109.393 1.50 +QAF C05 C04 H04A 109.393 1.50 +QAF H04 C04 H04A 107.484 3.00 +QAF C04 C05 C06 180.000 3.00 +QAF C05 C06 C07 180.000 3.00 +QAF C06 C07 C08 120.438 3.00 +QAF C06 C07 C22 119.981 1.58 +QAF C08 C07 C22 119.581 1.50 +QAF C07 C08 C09 119.298 1.50 +QAF C07 C08 H08 120.443 1.50 +QAF C09 C08 H08 120.259 1.50 +QAF C08 C09 C10 119.644 1.50 +QAF C08 C09 H09 120.391 1.50 +QAF C10 C09 H09 119.965 1.84 +QAF C09 C10 N11 120.237 1.50 +QAF C09 C10 H10 120.236 2.15 +QAF N11 C10 H10 119.526 1.50 +QAF C10 N11 C12 119.474 1.78 +QAF C10 N11 C22 121.051 1.50 +QAF C12 N11 C22 119.474 1.78 +QAF N11 C12 C13 111.012 3.00 +QAF N11 C12 H12 109.109 1.50 +QAF N11 C12 H12A 109.109 1.50 +QAF C13 C12 H12 108.694 1.50 +QAF C13 C12 H12A 108.694 1.50 +QAF H12 C12 H12A 107.900 1.50 +QAF C12 C13 P14 111.429 3.00 +QAF C12 C13 P18 111.429 3.00 +QAF C12 C13 H13 107.756 2.15 +QAF P14 C13 P18 114.512 3.00 +QAF P14 C13 H13 104.242 3.00 +QAF P18 C13 H13 104.242 3.00 +QAF C13 P14 O15 110.433 3.00 +QAF C13 P14 O16 110.433 3.00 +QAF C13 P14 O17 110.433 3.00 +QAF O15 P14 O16 112.343 1.70 +QAF O15 P14 O17 112.343 1.70 +QAF O16 P14 O17 112.343 1.70 +QAF C13 P18 O19 110.433 3.00 +QAF C13 P18 O20 110.433 3.00 +QAF C13 P18 O21 110.433 3.00 +QAF O19 P18 O20 112.343 1.70 +QAF O19 P18 O21 112.343 1.70 +QAF O20 P18 O21 112.343 1.70 +QAF C07 C22 N11 120.189 1.50 +QAF C07 C22 H22 120.513 1.50 +QAF N11 C22 H22 119.298 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -192,22 +237,20 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QAF sp3_sp3_1 H01 C01 C02 C03 180.000 10.0 3 -QAF sp2_sp3_2 C10 N11 C12 C13 -90.000 10.0 6 -QAF const_18 C07 C22 N11 C12 180.000 10.0 2 -QAF sp3_sp3_32 N11 C12 C13 P14 -60.000 10.0 3 -QAF sp3_sp3_42 C12 C13 P14 O15 60.000 10.0 3 -QAF sp3_sp3_54 C12 C13 P18 O19 -60.000 10.0 3 -QAF sp3_sp3_10 C01 C02 C03 C04 180.000 10.0 3 -QAF sp3_sp3_19 C02 C03 C04 C05 180.000 10.0 3 -QAF sp3_sp3_28 C06 C05 C04 C03 180.000 10.0 3 -QAF other_tor_1 C04 C05 C06 C07 180.000 10.0 1 -QAF other_tor_2 C05 C06 C07 C08 90.000 10.0 1 -QAF const_23 C06 C07 C22 N11 180.000 10.0 2 -QAF const_sp2_sp2_3 C06 C07 C08 C09 180.000 5.0 2 -QAF const_sp2_sp2_5 C07 C08 C09 C10 0.000 5.0 2 -QAF const_sp2_sp2_9 C08 C09 C10 N11 0.000 5.0 2 -QAF const_14 C09 C10 N11 C12 180.000 10.0 2 +QAF sp3_sp3_1 H01 C01 C02 C03 180.000 10.0 3 +QAF sp2_sp3_1 C10 N11 C12 C13 -90.000 20.0 6 +QAF const_0 C07 C22 N11 C12 180.000 0.0 1 +QAF sp3_sp3_2 N11 C12 C13 P14 -60.000 10.0 3 +QAF sp3_sp3_3 C12 C13 P14 O15 60.000 10.0 3 +QAF sp3_sp3_4 C12 C13 P18 O19 -60.000 10.0 3 +QAF sp3_sp3_5 C01 C02 C03 C04 180.000 10.0 3 +QAF sp3_sp3_6 C02 C03 C04 C05 180.000 10.0 3 +QAF const_1 C06 C07 C22 N11 180.000 0.0 1 +QAF const_2 C06 C07 C08 C09 180.000 0.0 1 +QAF const_3 C07 C08 C09 C10 0.000 0.0 1 +QAF const_4 C08 C09 C10 N11 0.000 0.0 1 +QAF const_5 C09 C10 N11 C12 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -216,45 +259,60 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -QAF chir_1 C13 P14 P18 C12 both -QAF chir_2 P14 O16 O17 O15 both -QAF chir_3 P18 O20 O21 O19 both +QAF chir_1 C13 P14 P18 C12 both +QAF chir_2 P14 O16 O17 O15 both +QAF chir_3 P18 O20 O21 O19 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -QAF plan-1 C06 0.020 -QAF plan-1 C07 0.020 -QAF plan-1 C08 0.020 -QAF plan-1 C09 0.020 -QAF plan-1 C10 0.020 -QAF plan-1 C12 0.020 -QAF plan-1 C22 0.020 -QAF plan-1 H08 0.020 -QAF plan-1 H09 0.020 -QAF plan-1 H10 0.020 -QAF plan-1 H22 0.020 -QAF plan-1 N11 0.020 +QAF plan-1 C06 0.020 +QAF plan-1 C07 0.020 +QAF plan-1 C08 0.020 +QAF plan-1 C09 0.020 +QAF plan-1 C10 0.020 +QAF plan-1 C12 0.020 +QAF plan-1 C22 0.020 +QAF plan-1 H08 0.020 +QAF plan-1 H09 0.020 +QAF plan-1 H10 0.020 +QAF plan-1 H22 0.020 +QAF plan-1 N11 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QAF ring-1 C07 YES +QAF ring-1 C08 YES +QAF ring-1 C09 YES +QAF ring-1 C10 YES +QAF ring-1 N11 YES +QAF ring-1 C22 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -QAF SMILES ACDLabs 12.01 "[O-]P([O-])(=O)C(P([O-])([O-])=O)C[n+]1cccc(C#CCCCC)c1" -QAF InChI InChI 1.03 InChI=1S/C13H19NO6P2/c1-2-3-4-5-7-12-8-6-9-14(10-12)11-13(21(15,16)17)22(18,19)20/h6,8-10,13H,2-4,11H2,1H3,(H3-,15,16,17,18,19,20)/p-3 -QAF InChIKey InChI 1.03 SRPWAHINDKLPAE-UHFFFAOYSA-K -QAF SMILES_CANONICAL CACTVS 3.385 CCCCC#Cc1ccc[n+](CC([P]([O-])([O-])=O)[P]([O-])([O-])=O)c1 -QAF SMILES CACTVS 3.385 CCCCC#Cc1ccc[n+](CC([P]([O-])([O-])=O)[P]([O-])([O-])=O)c1 -QAF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CCCCC#Cc1ccc[n+](c1)CC(P(=O)([O-])[O-])P(=O)([O-])[O-] -QAF SMILES "OpenEye OEToolkits" 1.7.6 CCCCC#Cc1ccc[n+](c1)CC(P(=O)([O-])[O-])P(=O)([O-])[O-] +QAF SMILES ACDLabs 12.01 "[O-]P([O-])(=O)C(P([O-])([O-])=O)C[n+]1cccc(C#CCCCC)c1" +QAF InChI InChI 1.03 "InChI=1S/C13H19NO6P2/c1-2-3-4-5-7-12-8-6-9-14(10-12)11-13(21(15,16)17)22(18,19)20/h6,8-10,13H,2-4,11H2,1H3,(H3-,15,16,17,18,19,20)/p-3" +QAF InChIKey InChI 1.03 SRPWAHINDKLPAE-UHFFFAOYSA-K +QAF SMILES_CANONICAL CACTVS 3.385 "CCCCC#Cc1ccc[n+](CC([P]([O-])([O-])=O)[P]([O-])([O-])=O)c1" +QAF SMILES CACTVS 3.385 "CCCCC#Cc1ccc[n+](CC([P]([O-])([O-])=O)[P]([O-])([O-])=O)c1" +QAF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCC#Cc1ccc[n+](c1)CC(P(=O)([O-])[O-])P(=O)([O-])[O-]" +QAF SMILES "OpenEye OEToolkits" 1.7.6 "CCCCC#Cc1ccc[n+](c1)CC(P(=O)([O-])[O-])P(=O)([O-])[O-]" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -QAF acedrg 243 "dictionary generator" -QAF acedrg_database 11 "data source" -QAF rdkit 2017.03.2 "Chemoinformatics tool" -QAF refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QAF acedrg 326 "dictionary generator" +QAF acedrg_database 12 "data source" +QAF rdkit 2023.03.3 "Chemoinformatics tool" +QAF servalcat 0.4.120 'optimization tool' diff --git a/q/QAG.cif b/q/QAG.cif index 378472301..f6aed3680 100644 --- a/q/QAG.cif +++ b/q/QAG.cif @@ -7,128 +7,182 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -QAG QAG 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile NON-POLYMER 48 32 . +QAG QAG "4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile" NON-POLYMER 48 32 . data_comp_QAG loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QAG N N NSP 0 209.150 -32.155 40.721 -QAG C C CH3 0 215.770 -28.068 38.652 -QAG O O O2 0 214.524 -25.866 37.363 -QAG C1 C CR6 0 214.281 -27.844 38.693 -QAG C10 C CR6 0 213.697 -26.754 38.051 -QAG C11 C CR6 0 214.789 -25.995 36.030 -QAG C12 C CR56 0 215.527 -24.977 35.406 -QAG C13 C CR15 0 216.823 -23.117 34.467 -QAG C14 C CR15 0 216.550 -24.020 33.515 -QAG C15 C CR56 0 215.801 -25.113 34.020 -QAG C16 C CR6 0 214.662 -27.116 34.012 -QAG C17 C CR6 0 213.243 -29.157 33.669 -QAG C18 C CR16 0 211.931 -28.765 33.930 -QAG C19 C CR6 0 210.990 -29.727 34.271 -QAG C2 C CR16 0 213.447 -28.715 39.371 -QAG C20 C CR6 0 211.351 -31.066 34.352 -QAG C21 C CSP 0 210.377 -32.066 34.706 -QAG C22 C CR16 0 212.667 -31.450 34.089 -QAG C23 C CR16 0 213.606 -30.498 33.749 -QAG C3 C CR6 0 212.065 -28.516 39.415 -QAG C4 C C1 0 211.200 -29.449 40.138 -QAG C5 C C1 0 210.189 -30.107 39.557 -QAG C6 C CSP 0 209.598 -31.233 40.193 -QAG C7 C CR16 0 211.524 -27.409 38.757 -QAG C8 C CR6 0 212.325 -26.515 38.069 -QAG C9 C CH3 0 211.727 -25.325 37.364 -QAG F F F 0 209.711 -29.351 34.527 -QAG N1 N NRD6 0 215.364 -26.192 33.321 -QAG N2 N NH1 0 214.224 -28.199 33.320 -QAG N3 N NSP 0 209.630 -32.891 34.992 -QAG N4 N NRD6 0 214.368 -27.050 35.330 -QAG S S S2 0 216.196 -23.556 35.951 -QAG H1 H H 0 215.997 -28.865 39.159 -QAG H2 H H 0 216.224 -27.302 39.037 -QAG H3 H H 0 216.056 -28.182 37.731 -QAG H4 H H 0 217.305 -22.314 34.364 -QAG H5 H H 0 216.824 -23.939 32.618 -QAG H6 H H 0 211.692 -27.856 33.874 -QAG H7 H H 0 213.821 -29.460 39.813 -QAG H8 H H 0 212.917 -32.355 34.142 -QAG H9 H H 0 214.494 -30.754 33.571 -QAG H10 H H 0 211.369 -29.586 41.054 -QAG H11 H H 0 209.856 -29.827 38.712 -QAG H12 H H 0 210.591 -27.266 38.782 -QAG H13 H H 0 210.786 -25.247 37.589 -QAG H14 H H 0 211.818 -25.437 36.403 -QAG H15 H H 0 212.190 -24.518 37.638 -QAG H16 H H 0 214.611 -28.324 32.544 +QAG N N1 N NSP 0 -7.377 5.032 2.051 +QAG C C1 C CH3 0 -2.891 0.527 -3.275 +QAG O O1 O O 0 -1.636 -1.094 -1.511 +QAG C1 C2 C CR6 0 -3.169 0.650 -1.799 +QAG C10 C3 C CR6 0 -2.569 -0.215 -0.892 +QAG C11 C4 C CR6 0 -0.326 -1.388 -1.262 +QAG C12 C5 C CR56 0 0.230 -2.545 -1.815 +QAG C13 C6 C CR15 0 1.032 -4.642 -2.887 +QAG C14 C7 C CR15 0 2.017 -4.037 -2.174 +QAG C15 C8 C CR56 0 1.575 -2.824 -1.546 +QAG C16 C9 C CR6 0 1.703 -0.912 -0.270 +QAG C17 C10 C CR6 0 3.730 0.252 0.831 +QAG C18 C11 C CR16 0 4.797 -0.236 0.079 +QAG C19 C12 C CR6 0 6.088 0.088 0.444 +QAG C2 C13 C CR16 0 -4.053 1.597 -1.320 +QAG C20 C14 C CR6 0 6.373 0.907 1.522 +QAG C21 C15 C CSP 0 7.736 1.216 1.858 +QAG C22 C16 C CR16 0 5.303 1.410 2.254 +QAG C23 C17 C CR16 0 4.007 1.103 1.902 +QAG C3 C18 C CR6 0 -4.330 1.733 0.039 +QAG C4 C19 C C1 0 -5.287 2.775 0.453 +QAG C5 C20 C C1 0 -5.697 3.120 1.663 +QAG C6 C21 C CSP 0 -6.631 4.181 1.879 +QAG C7 C22 C CR16 0 -3.665 0.870 0.916 +QAG C8 C23 C CR6 0 -2.750 -0.070 0.485 +QAG C9 C24 C CH3 0 -2.123 -0.986 1.505 +QAG F F1 F F 0 7.107 -0.418 -0.289 +QAG N1 N2 N N20 0 2.327 -1.995 -0.768 +QAG N2 N3 N NH1 0 2.367 -0.006 0.516 +QAG N3 N4 N NSP 0 8.820 1.462 2.125 +QAG N4 N5 N N20 0 0.422 -0.591 -0.496 +QAG S S1 S S2 0 -0.446 -3.767 -2.821 +QAG H1 H1 H H 0 -3.447 1.150 -3.774 +QAG H2 H2 H H 0 -3.089 -0.377 -3.571 +QAG H3 H3 H H 0 -1.955 0.726 -3.449 +QAG H4 H4 H H 0 1.129 -5.448 -3.370 +QAG H5 H5 H H 0 2.896 -4.385 -2.104 +QAG H6 H6 H H 0 4.639 -0.794 -0.656 +QAG H7 H7 H H 0 -4.484 2.166 -1.938 +QAG H8 H8 H H 0 5.463 1.972 2.994 +QAG H9 H9 H H 0 3.296 1.447 2.416 +QAG H10 H10 H H 0 -5.668 3.274 -0.251 +QAG H11 H11 H H 0 -5.369 2.659 2.405 +QAG H12 H12 H H 0 -3.832 0.936 1.843 +QAG H13 H13 H H 0 -1.435 -0.506 1.995 +QAG H14 H14 H H 0 -1.729 -1.755 1.066 +QAG H15 H15 H H 0 -2.803 -1.296 2.128 +QAG H16 H16 H H 0 1.830 0.562 0.920 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QAG N N(CC) +QAG C C(C[6a]C[6a]2)(H)3 +QAG O O(C[6a]C[5a,6a]N[6a])(C[6a]C[6a]2) +QAG C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CH3){1|C<4>,2|C<3>} +QAG C10 C[6a](C[6a]C[6a]C)2(OC[6a]){1|C<3>,2|H<1>} +QAG C11 C[6a](C[5a,6a]C[5a,6a]S[5a])(N[6a]C[6a])(OC[6a]){1|N<2>,1|N<3>,2|C<3>} +QAG C12 C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]O)(S[5a]C[5a]){1|C<3>,2|H<1>} +QAG C13 C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){1|C<3>,1|N<2>} +QAG C14 C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]H)(H){2|C<3>} +QAG C15 C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(N[6a]C[6a]){1|H<1>,1|N<2>,1|N<3>,1|O<2>} +QAG C16 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(NC[6a]H){1|O<2>,2|C<3>} +QAG C17 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,1|F<1>,1|H<1>} +QAG C18 C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +QAG C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|C<3>,1|H<1>,1|N<3>} +QAG C2 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|O<2>} +QAG C20 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +QAG C21 C(C[6a]C[6a]2)(N) +QAG C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|N<3>} +QAG C23 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +QAG C3 C[6a](C[6a]C[6a]H)2(CCH){1|C<3>,2|C<4>} +QAG C4 C(C[6a]C[6a]2)(CCH)(H) +QAG C5 C(CC[6a]H)(CN)(H) +QAG C6 C(CCH)(N) +QAG C7 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|O<2>} +QAG C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CH3){1|C<4>,2|C<3>} +QAG C9 C(C[6a]C[6a]2)(H)3 +QAG F F(C[6a]C[6a]2) +QAG N1 N[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]N[6a]N){1|H<1>,1|S<2>,2|C<3>} +QAG N2 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +QAG N3 N(CC[6a]) +QAG N4 N[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]N){1|C<3>,1|S<2>} +QAG S S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,1|O<2>,2|N<2>} +QAG H1 H(CC[6a]HH) +QAG H2 H(CC[6a]HH) +QAG H3 H(CC[6a]HH) +QAG H4 H(C[5a]C[5a]S[5a]) +QAG H5 H(C[5a]C[5a,6a]C[5a]) +QAG H6 H(C[6a]C[6a]2) +QAG H7 H(C[6a]C[6a]2) +QAG H8 H(C[6a]C[6a]2) +QAG H9 H(C[6a]C[6a]2) +QAG H10 H(CC[6a]C) +QAG H11 H(CCC) +QAG H12 H(C[6a]C[6a]2) +QAG H13 H(CC[6a]HH) +QAG H14 H(CC[6a]HH) +QAG H15 H(CC[6a]HH) +QAG H16 H(NC[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -QAG C22 C23 DOUBLE y 1.377 0.0100 1.377 0.0100 -QAG C17 C23 SINGLE y 1.389 0.0100 1.389 0.0100 -QAG C20 C22 SINGLE y 1.392 0.0100 1.392 0.0100 -QAG C15 N1 DOUBLE y 1.355 0.0100 1.355 0.0100 -QAG C16 N1 SINGLE y 1.343 0.0120 1.343 0.0120 -QAG C17 N2 SINGLE n 1.413 0.0102 1.413 0.0102 -QAG C16 N2 SINGLE n 1.353 0.0130 1.353 0.0130 -QAG C14 C15 SINGLE y 1.379 0.0200 1.379 0.0200 -QAG C13 C14 DOUBLE y 1.334 0.0111 1.334 0.0111 -QAG C17 C18 DOUBLE y 1.390 0.0100 1.390 0.0100 -QAG C12 C15 SINGLE y 1.399 0.0200 1.399 0.0200 -QAG C16 N4 DOUBLE y 1.343 0.0119 1.343 0.0119 -QAG C13 S SINGLE y 1.695 0.0200 1.695 0.0200 -QAG C20 C21 SINGLE n 1.440 0.0102 1.440 0.0102 +QAG C22 C23 DOUBLE y 1.378 0.0104 1.378 0.0104 +QAG C17 C23 SINGLE y 1.390 0.0108 1.390 0.0108 +QAG C20 C22 SINGLE y 1.392 0.0109 1.392 0.0109 +QAG C15 N1 DOUBLE y 1.365 0.0200 1.365 0.0200 +QAG C16 N1 SINGLE y 1.342 0.0166 1.342 0.0166 +QAG C17 N2 SINGLE n 1.414 0.0100 1.414 0.0100 +QAG C16 N2 SINGLE n 1.364 0.0100 1.364 0.0100 +QAG C14 C15 SINGLE y 1.432 0.0100 1.432 0.0100 +QAG C13 C14 DOUBLE y 1.347 0.0200 1.347 0.0200 +QAG C17 C18 DOUBLE y 1.390 0.0106 1.390 0.0106 +QAG C12 C15 SINGLE y 1.403 0.0186 1.403 0.0186 +QAG C16 N4 DOUBLE y 1.338 0.0100 1.338 0.0100 +QAG C13 S SINGLE y 1.723 0.0128 1.723 0.0128 +QAG C20 C21 SINGLE n 1.438 0.0100 1.438 0.0100 QAG C19 C20 DOUBLE y 1.385 0.0100 1.385 0.0100 -QAG C21 N3 TRIPLE n 1.149 0.0200 1.149 0.0200 -QAG C18 C19 SINGLE y 1.380 0.0128 1.380 0.0128 -QAG C11 N4 SINGLE y 1.325 0.0125 1.325 0.0125 -QAG C19 F SINGLE n 1.357 0.0120 1.357 0.0120 -QAG C11 C12 DOUBLE y 1.399 0.0120 1.399 0.0120 -QAG C12 S SINGLE y 1.695 0.0200 1.695 0.0200 -QAG O C11 SINGLE n 1.362 0.0100 1.362 0.0100 -QAG O C10 SINGLE n 1.390 0.0131 1.390 0.0131 -QAG C8 C9 SINGLE n 1.505 0.0100 1.505 0.0100 -QAG C10 C8 SINGLE y 1.389 0.0100 1.389 0.0100 -QAG C1 C10 DOUBLE y 1.389 0.0100 1.389 0.0100 -QAG C7 C8 DOUBLE y 1.379 0.0100 1.379 0.0100 -QAG C C1 SINGLE n 1.505 0.0100 1.505 0.0100 -QAG C1 C2 SINGLE y 1.379 0.0100 1.379 0.0100 -QAG C3 C7 SINGLE y 1.392 0.0101 1.392 0.0101 -QAG C2 C3 DOUBLE y 1.392 0.0101 1.392 0.0101 -QAG C3 C4 SINGLE n 1.463 0.0104 1.463 0.0104 -QAG C4 C5 DOUBLE n 1.339 0.0100 1.339 0.0100 -QAG C5 C6 SINGLE n 1.421 0.0174 1.421 0.0174 -QAG N C6 TRIPLE n 1.149 0.0200 1.149 0.0200 -QAG C H1 SINGLE n 1.089 0.0100 0.971 0.0135 -QAG C H2 SINGLE n 1.089 0.0100 0.971 0.0135 -QAG C H3 SINGLE n 1.089 0.0100 0.971 0.0135 -QAG C13 H4 SINGLE n 1.082 0.0130 0.942 0.0200 -QAG C14 H5 SINGLE n 1.082 0.0130 0.942 0.0149 -QAG C18 H6 SINGLE n 1.082 0.0130 0.942 0.0126 -QAG C2 H7 SINGLE n 1.082 0.0130 0.944 0.0147 -QAG C22 H8 SINGLE n 1.082 0.0130 0.941 0.0168 -QAG C23 H9 SINGLE n 1.082 0.0130 0.941 0.0138 -QAG C4 H10 SINGLE n 1.082 0.0130 0.941 0.0196 -QAG C5 H11 SINGLE n 1.082 0.0130 0.950 0.0142 -QAG C7 H12 SINGLE n 1.082 0.0130 0.944 0.0147 -QAG C9 H13 SINGLE n 1.089 0.0100 0.971 0.0135 -QAG C9 H14 SINGLE n 1.089 0.0100 0.971 0.0135 -QAG C9 H15 SINGLE n 1.089 0.0100 0.971 0.0135 -QAG N2 H16 SINGLE n 1.016 0.0100 0.874 0.0200 +QAG C21 N3 TRIPLE n 1.143 0.0104 1.143 0.0104 +QAG C18 C19 SINGLE y 1.381 0.0135 1.381 0.0135 +QAG C11 N4 SINGLE y 1.332 0.0146 1.332 0.0146 +QAG C19 F SINGLE n 1.353 0.0124 1.353 0.0124 +QAG C11 C12 DOUBLE y 1.398 0.0100 1.398 0.0100 +QAG C12 S SINGLE y 1.725 0.0110 1.725 0.0110 +QAG O C11 SINGLE n 1.362 0.0103 1.362 0.0103 +QAG O C10 SINGLE n 1.397 0.0200 1.397 0.0200 +QAG C8 C9 SINGLE n 1.504 0.0100 1.504 0.0100 +QAG C10 C8 SINGLE y 1.387 0.0100 1.387 0.0100 +QAG C1 C10 DOUBLE y 1.387 0.0100 1.387 0.0100 +QAG C7 C8 DOUBLE y 1.380 0.0100 1.380 0.0100 +QAG C C1 SINGLE n 1.504 0.0100 1.504 0.0100 +QAG C1 C2 SINGLE y 1.380 0.0100 1.380 0.0100 +QAG C3 C7 SINGLE y 1.395 0.0142 1.395 0.0142 +QAG C2 C3 DOUBLE y 1.395 0.0142 1.395 0.0142 +QAG C3 C4 SINGLE n 1.464 0.0119 1.464 0.0119 +QAG C4 C5 DOUBLE n 1.310 0.0182 1.310 0.0182 +QAG C5 C6 SINGLE n 1.429 0.0100 1.429 0.0100 +QAG N C6 TRIPLE n 1.145 0.0114 1.145 0.0114 +QAG C H1 SINGLE n 1.092 0.0100 0.972 0.0144 +QAG C H2 SINGLE n 1.092 0.0100 0.972 0.0144 +QAG C H3 SINGLE n 1.092 0.0100 0.972 0.0144 +QAG C13 H4 SINGLE n 1.085 0.0150 0.945 0.0100 +QAG C14 H5 SINGLE n 1.085 0.0150 0.948 0.0126 +QAG C18 H6 SINGLE n 1.085 0.0150 0.938 0.0153 +QAG C2 H7 SINGLE n 1.085 0.0150 0.944 0.0149 +QAG C22 H8 SINGLE n 1.085 0.0150 0.943 0.0163 +QAG C23 H9 SINGLE n 1.085 0.0150 0.942 0.0140 +QAG C4 H10 SINGLE n 1.085 0.0150 0.941 0.0187 +QAG C5 H11 SINGLE n 1.085 0.0150 0.934 0.0100 +QAG C7 H12 SINGLE n 1.085 0.0150 0.944 0.0149 +QAG C9 H13 SINGLE n 1.092 0.0100 0.972 0.0144 +QAG C9 H14 SINGLE n 1.092 0.0100 0.972 0.0144 +QAG C9 H15 SINGLE n 1.092 0.0100 0.972 0.0144 +QAG N2 H16 SINGLE n 1.013 0.0120 0.876 0.0200 loop_ _chem_comp_angle.comp_id @@ -137,87 +191,87 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QAG C1 C H1 109.597 1.50 -QAG C1 C H2 109.597 1.50 -QAG C1 C H3 109.597 1.50 -QAG H1 C H2 109.348 1.50 -QAG H1 C H3 109.348 1.50 -QAG H2 C H3 109.348 1.50 -QAG C11 O C10 119.159 2.44 -QAG C10 C1 C 120.969 1.50 -QAG C10 C1 C2 118.091 1.50 -QAG C C1 C2 120.940 1.50 -QAG O C10 C8 118.244 1.60 -QAG O C10 C1 118.244 1.60 -QAG C8 C10 C1 123.511 1.50 -QAG N4 C11 C12 119.950 1.80 -QAG N4 C11 O 119.834 2.70 -QAG C12 C11 O 120.216 3.00 -QAG C15 C12 C11 118.084 1.50 -QAG C15 C12 S 108.136 3.00 -QAG C11 C12 S 133.780 3.00 -QAG C14 C13 S 108.136 3.00 -QAG C14 C13 H4 128.560 2.40 -QAG S C13 H4 123.304 3.00 -QAG C15 C14 C13 107.870 1.50 -QAG C15 C14 H5 126.086 1.50 -QAG C13 C14 H5 126.044 1.50 -QAG N1 C15 C14 128.988 1.50 -QAG N1 C15 C12 123.290 1.50 -QAG C14 C15 C12 107.721 1.70 -QAG N1 C16 N2 117.156 2.85 -QAG N1 C16 N4 125.372 1.50 -QAG N2 C16 N4 117.472 2.95 -QAG C23 C17 N2 119.415 3.00 -QAG C23 C17 C18 120.376 2.01 -QAG N2 C17 C18 120.209 2.70 -QAG C17 C18 C19 118.940 1.50 -QAG C17 C18 H6 120.104 1.50 -QAG C19 C18 H6 120.956 1.50 -QAG C20 C19 C18 120.197 1.50 -QAG C20 C19 F 120.002 1.50 -QAG C18 C19 F 119.801 1.50 -QAG C1 C2 C3 121.100 1.50 -QAG C1 C2 H7 119.265 1.50 -QAG C3 C2 H7 119.635 1.50 -QAG C22 C20 C21 119.611 1.50 -QAG C22 C20 C19 120.126 1.50 -QAG C21 C20 C19 120.263 1.50 -QAG C20 C21 N3 177.968 1.50 -QAG C23 C22 C20 120.079 1.50 -QAG C23 C22 H8 119.710 1.50 -QAG C20 C22 H8 120.211 1.50 -QAG C22 C23 C17 120.282 1.50 -QAG C22 C23 H9 120.018 1.50 -QAG C17 C23 H9 119.700 1.50 -QAG C7 C3 C2 118.106 1.50 -QAG C7 C3 C4 120.947 1.79 -QAG C2 C3 C4 120.947 1.79 -QAG C3 C4 C5 123.256 3.00 -QAG C3 C4 H10 117.878 1.50 -QAG C5 C4 H10 118.866 2.36 -QAG C4 C5 C6 120.481 1.50 -QAG C4 C5 H11 120.398 2.33 -QAG C6 C5 H11 119.121 1.50 -QAG C5 C6 N 180.000 3.00 -QAG C8 C7 C3 121.100 1.50 -QAG C8 C7 H12 119.265 1.50 -QAG C3 C7 H12 119.635 1.50 -QAG C9 C8 C10 120.969 1.50 -QAG C9 C8 C7 120.940 1.50 -QAG C10 C8 C7 118.091 1.50 -QAG C8 C9 H13 109.597 1.50 -QAG C8 C9 H14 109.597 1.50 -QAG C8 C9 H15 109.597 1.50 -QAG H13 C9 H14 109.348 1.50 -QAG H13 C9 H15 109.348 1.50 -QAG H14 C9 H15 109.348 1.50 -QAG C15 N1 C16 115.880 1.50 -QAG C17 N2 C16 129.051 2.10 -QAG C17 N2 H16 115.917 1.50 -QAG C16 N2 H16 115.032 1.60 -QAG C16 N4 C11 117.424 1.50 -QAG C13 S C12 108.136 3.00 +QAG C1 C H1 109.613 1.50 +QAG C1 C H2 109.613 1.50 +QAG C1 C H3 109.613 1.50 +QAG H1 C H2 109.334 1.91 +QAG H1 C H3 109.334 1.91 +QAG H2 C H3 109.334 1.91 +QAG C11 O C10 118.927 3.00 +QAG C10 C1 C 120.992 1.50 +QAG C10 C1 C2 117.884 1.50 +QAG C C1 C2 121.124 1.50 +QAG O C10 C8 118.602 2.17 +QAG O C10 C1 118.602 2.17 +QAG C8 C10 C1 122.796 1.81 +QAG N4 C11 C12 120.083 1.50 +QAG N4 C11 O 119.814 3.00 +QAG C12 C11 O 120.103 3.00 +QAG C15 C12 C11 118.325 1.50 +QAG C15 C12 S 111.182 1.50 +QAG C11 C12 S 130.493 3.00 +QAG C14 C13 S 112.015 1.50 +QAG C14 C13 H4 125.084 3.00 +QAG S C13 H4 122.901 3.00 +QAG C15 C14 C13 110.768 1.50 +QAG C15 C14 H5 125.624 3.00 +QAG C13 C14 H5 123.608 1.50 +QAG N1 C15 C14 127.187 3.00 +QAG N1 C15 C12 121.893 1.50 +QAG C14 C15 C12 110.920 1.50 +QAG N1 C16 N2 117.957 3.00 +QAG N1 C16 N4 125.498 1.50 +QAG N2 C16 N4 116.545 3.00 +QAG C23 C17 N2 119.568 3.00 +QAG C23 C17 C18 120.174 3.00 +QAG N2 C17 C18 120.258 3.00 +QAG C17 C18 C19 118.890 1.50 +QAG C17 C18 H6 120.191 1.50 +QAG C19 C18 H6 120.919 1.50 +QAG C20 C19 C18 122.416 1.50 +QAG C20 C19 F 119.279 1.50 +QAG C18 C19 F 118.305 1.50 +QAG C1 C2 C3 121.662 1.50 +QAG C1 C2 H7 118.889 1.50 +QAG C3 C2 H7 119.449 1.50 +QAG C22 C20 C21 121.855 1.50 +QAG C22 C20 C19 117.893 1.50 +QAG C21 C20 C19 120.252 1.50 +QAG C20 C21 N3 180.000 3.00 +QAG C23 C22 C20 120.213 1.50 +QAG C23 C22 H8 119.718 1.50 +QAG C20 C22 H8 120.069 1.50 +QAG C22 C23 C17 120.414 1.50 +QAG C22 C23 H9 119.935 1.50 +QAG C17 C23 H9 119.651 1.50 +QAG C7 C3 C2 118.110 1.50 +QAG C7 C3 C4 120.945 3.00 +QAG C2 C3 C4 120.945 3.00 +QAG C3 C4 C5 127.251 2.99 +QAG C3 C4 H10 116.346 1.50 +QAG C5 C4 H10 116.403 1.50 +QAG C4 C5 C6 122.154 2.47 +QAG C4 C5 H11 119.044 1.50 +QAG C6 C5 H11 118.801 1.50 +QAG C5 C6 N 180.000 3.00 +QAG C8 C7 C3 121.662 1.50 +QAG C8 C7 H12 118.889 1.50 +QAG C3 C7 H12 119.449 1.50 +QAG C9 C8 C10 120.992 1.50 +QAG C9 C8 C7 121.124 1.50 +QAG C10 C8 C7 117.884 1.50 +QAG C8 C9 H13 109.613 1.50 +QAG C8 C9 H14 109.613 1.50 +QAG C8 C9 H15 109.613 1.50 +QAG H13 C9 H14 109.334 1.91 +QAG H13 C9 H15 109.334 1.91 +QAG H14 C9 H15 109.334 1.91 +QAG C15 N1 C16 116.126 1.50 +QAG C17 N2 C16 129.453 3.00 +QAG C17 N2 H16 115.717 3.00 +QAG C16 N2 H16 114.830 1.50 +QAG C16 N4 C11 118.075 1.50 +QAG C13 S C12 95.115 1.50 loop_ _chem_comp_tor.comp_id @@ -229,38 +283,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QAG const_26 N2 C16 N1 C15 180.000 10.0 2 -QAG sp2_sp2_5 N1 C16 N2 C17 180.000 5.0 2 -QAG const_24 N2 C16 N4 C11 180.000 10.0 2 -QAG const_65 N2 C17 C18 C19 180.000 10.0 2 -QAG const_45 N2 C17 C23 C22 180.000 10.0 2 -QAG sp2_sp2_1 C23 C17 N2 C16 180.000 5.0 2 -QAG const_60 C17 C18 C19 F 180.000 10.0 2 -QAG const_58 F C19 C20 C21 0.000 10.0 2 -QAG const_18 C1 C2 C3 C4 180.000 10.0 2 -QAG other_tor_1 N3 C21 C20 C22 90.000 10.0 1 -QAG const_53 C21 C20 C22 C23 180.000 10.0 2 -QAG const_47 C20 C22 C23 C17 0.000 10.0 2 -QAG sp2_sp2_13 C7 C3 C4 C5 180.000 5.0 2 -QAG const_15 C4 C3 C7 C8 180.000 10.0 2 -QAG sp2_sp3_7 C10 C1 C H1 150.000 10.0 6 -QAG sp2_sp2_17 C3 C4 C5 C6 180.000 5.0 2 -QAG other_tor_3 N C6 C5 C4 90.000 10.0 1 -QAG const_10 C3 C7 C8 C9 180.000 10.0 2 -QAG sp2_sp3_1 C10 C8 C9 H13 150.000 10.0 6 -QAG sp2_sp2_11 C8 C10 O C11 180.000 5.0 2 -QAG sp2_sp2_9 N4 C11 O C10 180.000 5.0 2 -QAG const_75 C C1 C2 C3 180.000 10.0 2 -QAG const_sp2_sp2_4 C C1 C10 O 0.000 5.0 2 -QAG const_sp2_sp2_8 O C10 C8 C9 0.000 5.0 2 -QAG const_22 O C11 N4 C16 180.000 10.0 2 -QAG const_69 O C11 C12 C15 180.000 10.0 2 -QAG const_71 C15 C12 S C13 0.000 10.0 2 -QAG const_29 C11 C12 C15 N1 0.000 10.0 2 -QAG const_41 C14 C13 S C12 0.000 10.0 2 -QAG const_37 S C13 C14 C15 0.000 10.0 2 -QAG const_34 C13 C14 C15 N1 180.000 10.0 2 -QAG const_28 C14 C15 N1 C16 180.000 10.0 2 +QAG const_0 N2 C16 N1 C15 180.000 0.0 1 +QAG sp2_sp2_1 N1 C16 N2 C17 180.000 5.0 2 +QAG const_1 N2 C16 N4 C11 180.000 0.0 1 +QAG const_2 N2 C17 C18 C19 180.000 0.0 1 +QAG const_3 N2 C17 C23 C22 180.000 0.0 1 +QAG sp2_sp2_2 C23 C17 N2 C16 180.000 5.0 2 +QAG const_4 C17 C18 C19 F 180.000 0.0 1 +QAG const_5 F C19 C20 C21 0.000 0.0 1 +QAG const_6 C1 C2 C3 C4 180.000 0.0 1 +QAG const_7 C21 C20 C22 C23 180.000 0.0 1 +QAG const_8 C20 C22 C23 C17 0.000 0.0 1 +QAG sp2_sp2_3 C7 C3 C4 C5 180.000 5.0 2 +QAG const_9 C4 C3 C7 C8 180.000 0.0 1 +QAG sp2_sp3_1 C10 C1 C H1 150.000 20.0 6 +QAG sp2_sp2_4 C3 C4 C5 C6 180.000 5.0 2 +QAG const_10 C3 C7 C8 C9 180.000 0.0 1 +QAG sp2_sp3_2 C10 C8 C9 H13 150.000 20.0 6 +QAG sp2_sp2_5 C8 C10 O C11 180.000 5.0 2 +QAG sp2_sp2_6 N4 C11 O C10 180.000 5.0 2 +QAG const_11 C C1 C2 C3 180.000 0.0 1 +QAG const_12 C C1 C10 O 0.000 0.0 1 +QAG const_13 O C10 C8 C9 0.000 0.0 1 +QAG const_14 O C11 N4 C16 180.000 0.0 1 +QAG const_15 O C11 C12 C15 180.000 0.0 1 +QAG const_16 C15 C12 S C13 0.000 0.0 1 +QAG const_17 C11 C12 C15 N1 0.000 0.0 1 +QAG const_18 C14 C13 S C12 0.000 0.0 1 +QAG const_19 S C13 C14 C15 0.000 0.0 1 +QAG const_20 C13 C14 C15 N1 180.000 0.0 1 +QAG const_21 C14 C15 N1 C16 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -269,17 +321,14 @@ _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd QAG plan-1 C11 0.020 QAG plan-1 C12 0.020 -QAG plan-1 C13 0.020 QAG plan-1 C14 0.020 QAG plan-1 C15 0.020 QAG plan-1 C16 0.020 -QAG plan-1 H4 0.020 -QAG plan-1 H5 0.020 -QAG plan-1 N1 0.020 -QAG plan-1 N2 0.020 -QAG plan-1 N4 0.020 -QAG plan-1 O 0.020 -QAG plan-1 S 0.020 +QAG plan-1 N1 0.020 +QAG plan-1 N2 0.020 +QAG plan-1 N4 0.020 +QAG plan-1 O 0.020 +QAG plan-1 S 0.020 QAG plan-2 C17 0.020 QAG plan-2 C18 0.020 QAG plan-2 C19 0.020 @@ -287,35 +336,73 @@ QAG plan-2 C20 0.020 QAG plan-2 C21 0.020 QAG plan-2 C22 0.020 QAG plan-2 C23 0.020 -QAG plan-2 F 0.020 -QAG plan-2 H6 0.020 -QAG plan-2 H8 0.020 -QAG plan-2 H9 0.020 -QAG plan-2 N2 0.020 -QAG plan-3 C 0.020 -QAG plan-3 C1 0.020 +QAG plan-2 F 0.020 +QAG plan-2 H6 0.020 +QAG plan-2 H8 0.020 +QAG plan-2 H9 0.020 +QAG plan-2 N2 0.020 +QAG plan-3 C 0.020 +QAG plan-3 C1 0.020 QAG plan-3 C10 0.020 -QAG plan-3 C2 0.020 -QAG plan-3 C3 0.020 -QAG plan-3 C4 0.020 -QAG plan-3 C7 0.020 -QAG plan-3 C8 0.020 -QAG plan-3 C9 0.020 +QAG plan-3 C2 0.020 +QAG plan-3 C3 0.020 +QAG plan-3 C4 0.020 +QAG plan-3 C7 0.020 +QAG plan-3 C8 0.020 +QAG plan-3 C9 0.020 QAG plan-3 H12 0.020 -QAG plan-3 H7 0.020 -QAG plan-3 O 0.020 -QAG plan-4 C3 0.020 -QAG plan-4 C4 0.020 -QAG plan-4 C5 0.020 -QAG plan-4 H10 0.020 -QAG plan-5 C4 0.020 -QAG plan-5 C5 0.020 -QAG plan-5 C6 0.020 -QAG plan-5 H11 0.020 -QAG plan-6 C16 0.020 -QAG plan-6 C17 0.020 -QAG plan-6 H16 0.020 -QAG plan-6 N2 0.020 +QAG plan-3 H7 0.020 +QAG plan-3 O 0.020 +QAG plan-4 C11 0.020 +QAG plan-4 C12 0.020 +QAG plan-4 C13 0.020 +QAG plan-4 C14 0.020 +QAG plan-4 C15 0.020 +QAG plan-4 H4 0.020 +QAG plan-4 H5 0.020 +QAG plan-4 N1 0.020 +QAG plan-4 S 0.020 +QAG plan-5 C3 0.020 +QAG plan-5 C4 0.020 +QAG plan-5 C5 0.020 +QAG plan-5 H10 0.020 +QAG plan-6 C4 0.020 +QAG plan-6 C5 0.020 +QAG plan-6 C6 0.020 +QAG plan-6 H11 0.020 +QAG plan-7 C16 0.020 +QAG plan-7 C17 0.020 +QAG plan-7 H16 0.020 +QAG plan-7 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QAG ring-1 C11 YES +QAG ring-1 C12 YES +QAG ring-1 C15 YES +QAG ring-1 C16 YES +QAG ring-1 N1 YES +QAG ring-1 N4 YES +QAG ring-2 C17 YES +QAG ring-2 C18 YES +QAG ring-2 C19 YES +QAG ring-2 C20 YES +QAG ring-2 C22 YES +QAG ring-2 C23 YES +QAG ring-3 C1 YES +QAG ring-3 C10 YES +QAG ring-3 C2 YES +QAG ring-3 C3 YES +QAG ring-3 C7 YES +QAG ring-3 C8 YES +QAG ring-4 C12 YES +QAG ring-4 C13 YES +QAG ring-4 C14 YES +QAG ring-4 C15 YES +QAG ring-4 S YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -323,20 +410,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -QAG SMILES ACDLabs 12.01 N#CC=[C@H]c4cc(C)c(Oc2c1sccc1nc(n2)Nc3cc(F)c(C#N)cc3)c(c4)C -QAG InChI InChI 1.03 InChI=1S/C24H16FN5OS/c1-14-10-16(4-3-8-26)11-15(2)21(14)31-23-22-20(7-9-32-22)29-24(30-23)28-18-6-5-17(13-27)19(25)12-18/h3-7,9-12H,1-2H3,(H,28,29,30)/b4-3+ -QAG InChIKey InChI 1.03 WJBQILBCHRFMQR-ONEGZZNKSA-N -QAG SMILES_CANONICAL CACTVS 3.385 Cc1cc(/C=C/C#N)cc(C)c1Oc2nc(Nc3ccc(C#N)c(F)c3)nc4ccsc24 -QAG SMILES CACTVS 3.385 Cc1cc(C=CC#N)cc(C)c1Oc2nc(Nc3ccc(C#N)c(F)c3)nc4ccsc24 -QAG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1cc(cc(c1Oc2c3c(ccs3)nc(n2)Nc4ccc(c(c4)F)C#N)C)/C=C/C#N -QAG SMILES "OpenEye OEToolkits" 2.0.7 Cc1cc(cc(c1Oc2c3c(ccs3)nc(n2)Nc4ccc(c(c4)F)C#N)C)C=CC#N +QAG SMILES ACDLabs 12.01 "N#CC=[C@H]c4cc(C)c(Oc2c1sccc1nc(n2)Nc3cc(F)c(C#N)cc3)c(c4)C" +QAG InChI InChI 1.03 "InChI=1S/C24H16FN5OS/c1-14-10-16(4-3-8-26)11-15(2)21(14)31-23-22-20(7-9-32-22)29-24(30-23)28-18-6-5-17(13-27)19(25)12-18/h3-7,9-12H,1-2H3,(H,28,29,30)/b4-3+" +QAG InChIKey InChI 1.03 WJBQILBCHRFMQR-ONEGZZNKSA-N +QAG SMILES_CANONICAL CACTVS 3.385 "Cc1cc(/C=C/C#N)cc(C)c1Oc2nc(Nc3ccc(C#N)c(F)c3)nc4ccsc24" +QAG SMILES CACTVS 3.385 "Cc1cc(C=CC#N)cc(C)c1Oc2nc(Nc3ccc(C#N)c(F)c3)nc4ccsc24" +QAG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1Oc2c3c(ccs3)nc(n2)Nc4ccc(c(c4)F)C#N)C)/C=C/C#N" +QAG SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1Oc2c3c(ccs3)nc(n2)Nc4ccc(c(c4)F)C#N)C)C=CC#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -QAG acedrg 243 "dictionary generator" -QAG acedrg_database 11 "data source" -QAG rdkit 2017.03.2 "Chemoinformatics tool" -QAG refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QAG acedrg 326 "dictionary generator" +QAG acedrg_database 12 "data source" +QAG rdkit 2023.03.3 "Chemoinformatics tool" +QAG servalcat 0.4.120 'optimization tool' diff --git a/q/QB8.cif b/q/QB8.cif index b78fc954a..f0c3ee724 100644 --- a/q/QB8.cif +++ b/q/QB8.cif @@ -7,123 +7,174 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -QB8 QB8 ~{N}-[1-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]ethanamide NON-POLYMER 45 28 . +QB8 QB8 "~{N}-[1-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]ethanamide" NON-POLYMER 45 28 . data_comp_QB8 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QB8 N1 N NRD6 0 -3.635 -43.427 3.022 -QB8 C2 C CR56 0 -4.312 -42.324 3.409 -QB8 N3 N NRD5 0 -5.896 -40.717 3.433 -QB8 C4 C CR16 0 -5.377 -43.656 1.304 -QB8 C5 C CR6 0 -6.034 -42.490 1.744 -QB8 C6 C CR15 0 -5.025 -40.485 4.402 -QB8 O O O 0 -2.717 -48.235 7.684 -QB8 C16 C C 0 -2.969 -48.115 6.489 -QB8 C17 C CH3 0 -4.348 -48.395 5.954 -QB8 N6 N NH1 0 -2.037 -47.727 5.580 -QB8 C15 C CR6 0 -2.167 -47.544 4.180 -QB8 C18 C CR16 0 -1.621 -48.498 3.312 -QB8 C19 C CR16 0 -1.724 -48.346 1.953 -QB8 C12 C CR56 0 -2.383 -47.220 1.430 -QB8 C11 C CR15 0 -2.661 -46.766 0.102 -QB8 C10 C CR15 0 -3.332 -45.602 0.188 -QB8 C14 C CR16 0 -2.821 -46.419 3.683 -QB8 C13 C CR56 0 -2.926 -46.266 2.303 -QB8 N5 N NR5 0 -3.515 -45.262 1.519 -QB8 C3 C CR6 0 -4.191 -44.088 1.972 -QB8 N4 N NH1 0 -7.174 -41.980 1.199 -QB8 C7 C CH1 0 -7.782 -42.461 -0.027 -QB8 C9 C CH2 0 -8.250 -41.457 -1.023 -QB8 C8 C CH2 0 -7.040 -42.274 -1.305 -QB8 N2 N NT 0 -5.454 -41.856 2.827 -QB8 C1 C CR5 0 -4.018 -41.446 4.439 -QB8 C C CSP 0 -2.919 -41.524 5.335 -QB8 N N NSP 0 -2.077 -41.728 6.106 -QB8 H1 H H 0 -5.715 -44.147 0.576 -QB8 H2 H H 0 -5.090 -39.751 4.990 -QB8 H3 H H 0 -4.305 -49.108 5.297 -QB8 H4 H H 0 -4.707 -47.593 5.539 -QB8 H5 H H 0 -4.929 -48.665 6.684 -QB8 H6 H H 0 -1.240 -47.566 5.901 -QB8 H7 H H 0 -1.180 -49.252 3.662 -QB8 H8 H H 0 -1.354 -48.997 1.367 -QB8 H9 H H 0 -2.417 -47.203 -0.691 -QB8 H10 H H 0 -3.636 -45.095 -0.546 -QB8 H11 H H 0 -3.184 -45.782 4.264 -QB8 H12 H H 0 -7.531 -41.296 1.608 -QB8 H13 H H 0 -8.320 -43.285 0.053 -QB8 H14 H H 0 -9.064 -41.661 -1.525 -QB8 H15 H H 0 -8.122 -40.513 -0.809 -QB8 H16 H H 0 -7.113 -42.978 -1.979 -QB8 H17 H H 0 -6.171 -41.830 -1.263 +QB8 N1 N1 N N20 0 -4.175 -43.927 3.209 +QB8 C2 C1 C CR56 0 -4.743 -42.787 3.664 +QB8 N3 N2 N N20 0 -6.064 -40.998 3.601 +QB8 C4 C2 C CR16 0 -5.425 -43.778 1.202 +QB8 C5 C3 C CR6 0 -6.022 -42.594 1.650 +QB8 C6 C4 C CR15 0 -5.410 -40.986 4.770 +QB8 O O1 O O 0 -1.703 -47.817 7.703 +QB8 C16 C5 C C 0 -2.326 -47.862 6.645 +QB8 C17 C6 C CH3 0 -3.832 -47.794 6.642 +QB8 N6 N3 N NH1 0 -1.699 -47.968 5.439 +QB8 C15 C7 C CR6 0 -2.024 -47.766 4.066 +QB8 C18 C8 C CR16 0 -1.409 -48.631 3.154 +QB8 C19 C9 C CR16 0 -1.642 -48.505 1.809 +QB8 C12 C10 C CR56 0 -2.428 -47.450 1.344 +QB8 C11 C11 C CR15 0 -2.831 -47.038 0.039 +QB8 C10 C12 C CR15 0 -3.589 -45.937 0.169 +QB8 C14 C13 C CR16 0 -2.768 -46.688 3.631 +QB8 C13 C14 C CR56 0 -2.984 -46.544 2.260 +QB8 N5 N4 N NH0 0 -3.735 -45.601 1.522 +QB8 C3 C15 C CR6 0 -4.470 -44.438 1.999 +QB8 N4 N5 N NH1 0 -6.977 -41.820 0.996 +QB8 C7 C16 C CH1 0 -7.670 -42.140 -0.218 +QB8 C9 C17 C CH2 0 -8.210 -41.053 -1.061 +QB8 C8 C18 C CH2 0 -7.016 -41.810 -1.498 +QB8 N2 N6 N NH0 0 -5.653 -42.115 2.899 +QB8 C1 C19 C CR5 0 -4.586 -42.066 4.854 +QB8 C C20 C CSP 0 -3.728 -42.410 5.934 +QB8 N N7 N NSP 0 -3.041 -42.687 6.804 +QB8 H1 H1 H H 0 -5.671 -44.145 0.373 +QB8 H2 H2 H H 0 -5.510 -40.323 5.437 +QB8 H3 H3 H H 0 -4.119 -46.943 6.281 +QB8 H4 H4 H H 0 -4.163 -47.885 7.548 +QB8 H5 H5 H H 0 -4.188 -48.512 6.096 +QB8 H6 H6 H H 0 -0.886 -48.293 5.551 +QB8 H7 H7 H H 0 -0.894 -49.350 3.474 +QB8 H8 H8 H H 0 -1.252 -49.115 1.196 +QB8 H9 H9 H H 0 -2.604 -47.460 -0.764 +QB8 H10 H10 H H 0 -3.979 -45.471 -0.553 +QB8 H11 H11 H H 0 -3.151 -46.090 4.241 +QB8 H12 H12 H H 0 -7.186 -41.079 1.409 +QB8 H13 H13 H H 0 -8.193 -42.971 -0.207 +QB8 H14 H14 H H 0 -9.042 -41.216 -1.548 +QB8 H15 H15 H H 0 -8.081 -40.132 -0.756 +QB8 H16 H16 H H 0 -6.150 -41.357 -1.463 +QB8 H17 H17 H H 0 -7.121 -42.440 -2.239 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QB8 N1 N[6](C[5a,6]N[5a,6]C[5a])(C[6]N[5a]C[6]){1|C<2>,1|H<1>,1|N<2>,4|C<3>} +QB8 C2 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]){1|C<3>,1|H<1>,2|N<3>} +QB8 N3 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|C<3>,1|N<2>,1|N<3>} +QB8 C4 C[6](C[6]N[5a]N[6])(C[6]N[5a,6]N)(H){1|N<2>,3|C<3>} +QB8 C5 C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(NC[3]H){1|N<2>,1|N<3>,2|C<3>} +QB8 C6 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(H){1|C<3>,1|N<2>} +QB8 O O(CCN) +QB8 C16 C(NC[6a]H)(CH3)(O) +QB8 C17 C(CNO)(H)3 +QB8 N6 N(C[6a]C[6a]2)(CCO)(H) +QB8 C15 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(NCH){1|C<3>,1|H<1>,1|N<3>} +QB8 C18 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +QB8 C19 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<3>} +QB8 C12 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,3|H<1>} +QB8 C11 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>} +QB8 C10 C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>} +QB8 C14 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]N)(H){1|H<1>,4|C<3>} +QB8 C13 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[6])(C[6a]C[6a]H){1|N<2>,1|N<3>,2|C<3>,3|H<1>} +QB8 N5 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]N[6])(C[5a]C[5a]H){3|H<1>,4|C<3>} +QB8 C3 C[6](N[5a]C[5a,6a]C[5a])(N[6]C[5a,6])(C[6]C[6]H){1|H<1>,2|N<3>,4|C<3>} +QB8 N4 N(C[6]N[5a,6]C[6])(C[3]C[3]2H)(H) +QB8 C7 C[3](C[3]C[3]HH)2(NC[6]H)(H) +QB8 C9 C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2 +QB8 C8 C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2 +QB8 N2 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]N){1|C<2>,1|C<3>,2|H<1>} +QB8 C1 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)(CN){2|C<3>} +QB8 C C(C[5a]C[5a,6]C[5a])(N) +QB8 N N(CC[5a]) +QB8 H1 H(C[6]C[6]2) +QB8 H2 H(C[5a]C[5a]N[5a]) +QB8 H3 H(CCHH) +QB8 H4 H(CCHH) +QB8 H5 H(CCHH) +QB8 H6 H(NC[6a]C) +QB8 H7 H(C[6a]C[6a]2) +QB8 H8 H(C[6a]C[5a,6a]C[6a]) +QB8 H9 H(C[5a]C[5a,6a]C[5a]) +QB8 H10 H(C[5a]C[5a]N[5a]) +QB8 H11 H(C[6a]C[5a,6a]C[6a]) +QB8 H12 H(NC[3]C[6]) +QB8 H13 H(C[3]C[3]2N) +QB8 H14 H(C[3]C[3]2H) +QB8 H15 H(C[3]C[3]2H) +QB8 H16 H(C[3]C[3]2H) +QB8 H17 H(C[3]C[3]2H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -QB8 C9 C8 SINGLE n 1.486 0.0159 1.486 0.0159 -QB8 C7 C8 SINGLE n 1.490 0.0100 1.490 0.0100 -QB8 C7 C9 SINGLE n 1.490 0.0100 1.490 0.0100 -QB8 N4 C7 SINGLE n 1.447 0.0200 1.447 0.0200 -QB8 C11 C10 DOUBLE y 1.343 0.0105 1.343 0.0105 -QB8 C12 C11 SINGLE y 1.432 0.0100 1.432 0.0100 -QB8 C10 N5 SINGLE y 1.379 0.0139 1.379 0.0139 -QB8 C5 N4 SINGLE n 1.347 0.0200 1.347 0.0200 -QB8 C4 C5 DOUBLE y 1.398 0.0160 1.398 0.0160 -QB8 C4 C3 SINGLE y 1.415 0.0152 1.415 0.0152 -QB8 C19 C12 DOUBLE y 1.401 0.0100 1.401 0.0100 -QB8 C12 C13 SINGLE y 1.402 0.0100 1.402 0.0100 -QB8 N5 C3 SINGLE n 1.415 0.0188 1.415 0.0188 -QB8 C13 N5 SINGLE y 1.400 0.0117 1.400 0.0117 -QB8 C5 N2 SINGLE y 1.379 0.0122 1.379 0.0122 -QB8 C18 C19 SINGLE y 1.366 0.0100 1.366 0.0100 -QB8 N1 C3 DOUBLE y 1.337 0.0179 1.337 0.0179 -QB8 C14 C13 DOUBLE y 1.389 0.0100 1.389 0.0100 -QB8 N3 N2 SINGLE y 1.366 0.0181 1.366 0.0181 -QB8 C2 N2 SINGLE y 1.372 0.0113 1.372 0.0113 -QB8 C15 C18 DOUBLE y 1.395 0.0130 1.395 0.0130 -QB8 N1 C2 SINGLE y 1.345 0.0116 1.345 0.0116 -QB8 C15 C14 SINGLE y 1.390 0.0111 1.390 0.0111 -QB8 N3 C6 DOUBLE y 1.315 0.0104 1.315 0.0104 -QB8 C2 C1 DOUBLE y 1.399 0.0200 1.399 0.0200 -QB8 N6 C15 SINGLE n 1.416 0.0107 1.416 0.0107 -QB8 C6 C1 SINGLE y 1.371 0.0200 1.371 0.0200 -QB8 C1 C SINGLE n 1.420 0.0100 1.420 0.0100 -QB8 C16 N6 SINGLE n 1.353 0.0110 1.353 0.0110 -QB8 C N TRIPLE n 1.149 0.0200 1.149 0.0200 -QB8 C16 C17 SINGLE n 1.501 0.0141 1.501 0.0141 -QB8 O C16 DOUBLE n 1.226 0.0169 1.226 0.0169 -QB8 C4 H1 SINGLE n 1.082 0.0130 0.941 0.0156 -QB8 C6 H2 SINGLE n 1.082 0.0130 0.943 0.0179 -QB8 C17 H3 SINGLE n 1.089 0.0100 0.971 0.0140 -QB8 C17 H4 SINGLE n 1.089 0.0100 0.971 0.0140 -QB8 C17 H5 SINGLE n 1.089 0.0100 0.971 0.0140 -QB8 N6 H6 SINGLE n 1.016 0.0100 0.874 0.0200 -QB8 C18 H7 SINGLE n 1.082 0.0130 0.941 0.0184 -QB8 C19 H8 SINGLE n 1.082 0.0130 0.951 0.0200 -QB8 C11 H9 SINGLE n 1.082 0.0130 0.938 0.0100 -QB8 C10 H10 SINGLE n 1.082 0.0130 0.943 0.0200 -QB8 C14 H11 SINGLE n 1.082 0.0130 0.936 0.0159 -QB8 N4 H12 SINGLE n 1.016 0.0100 0.873 0.0200 -QB8 C7 H13 SINGLE n 1.089 0.0100 0.987 0.0159 -QB8 C9 H14 SINGLE n 1.089 0.0100 0.977 0.0155 -QB8 C9 H15 SINGLE n 1.089 0.0100 0.977 0.0155 -QB8 C8 H16 SINGLE n 1.089 0.0100 0.977 0.0155 -QB8 C8 H17 SINGLE n 1.089 0.0100 0.977 0.0155 +QB8 C9 C8 SINGLE n 1.484 0.0200 1.484 0.0200 +QB8 C7 C8 SINGLE n 1.474 0.0200 1.474 0.0200 +QB8 C7 C9 SINGLE n 1.474 0.0200 1.474 0.0200 +QB8 N4 C7 SINGLE n 1.429 0.0100 1.429 0.0100 +QB8 C11 C10 DOUBLE y 1.343 0.0106 1.343 0.0106 +QB8 C12 C11 SINGLE y 1.429 0.0100 1.429 0.0100 +QB8 C10 N5 SINGLE y 1.387 0.0160 1.387 0.0160 +QB8 C5 N4 SINGLE n 1.357 0.0200 1.357 0.0200 +QB8 C4 C5 DOUBLE n 1.378 0.0162 1.378 0.0162 +QB8 C4 C3 SINGLE n 1.385 0.0189 1.385 0.0189 +QB8 C19 C12 DOUBLE y 1.400 0.0136 1.400 0.0136 +QB8 C12 C13 SINGLE y 1.404 0.0100 1.404 0.0100 +QB8 N5 C3 SINGLE n 1.410 0.0200 1.410 0.0200 +QB8 C13 N5 SINGLE y 1.402 0.0123 1.402 0.0123 +QB8 C5 N2 SINGLE n 1.382 0.0100 1.382 0.0100 +QB8 C18 C19 SINGLE y 1.373 0.0100 1.373 0.0100 +QB8 N1 C3 DOUBLE n 1.330 0.0200 1.330 0.0200 +QB8 C14 C13 DOUBLE y 1.390 0.0100 1.390 0.0100 +QB8 N3 N2 SINGLE y 1.380 0.0124 1.380 0.0124 +QB8 C2 N2 SINGLE y 1.361 0.0194 1.361 0.0194 +QB8 C15 C18 DOUBLE y 1.397 0.0132 1.397 0.0132 +QB8 N1 C2 SINGLE n 1.350 0.0100 1.350 0.0100 +QB8 C15 C14 SINGLE y 1.376 0.0100 1.376 0.0100 +QB8 N3 C6 DOUBLE y 1.336 0.0200 1.336 0.0200 +QB8 C2 C1 DOUBLE y 1.403 0.0200 1.403 0.0200 +QB8 N6 C15 SINGLE n 1.415 0.0106 1.415 0.0106 +QB8 C6 C1 SINGLE y 1.361 0.0187 1.361 0.0187 +QB8 C1 C SINGLE n 1.421 0.0100 1.421 0.0100 +QB8 C16 N6 SINGLE n 1.353 0.0115 1.353 0.0115 +QB8 C N TRIPLE n 1.143 0.0100 1.143 0.0100 +QB8 C16 C17 SINGLE n 1.500 0.0160 1.500 0.0160 +QB8 O C16 DOUBLE n 1.226 0.0167 1.226 0.0167 +QB8 C4 H1 SINGLE n 1.085 0.0150 0.942 0.0196 +QB8 C6 H2 SINGLE n 1.085 0.0150 0.946 0.0200 +QB8 C17 H3 SINGLE n 1.092 0.0100 0.969 0.0173 +QB8 C17 H4 SINGLE n 1.092 0.0100 0.969 0.0173 +QB8 C17 H5 SINGLE n 1.092 0.0100 0.969 0.0173 +QB8 N6 H6 SINGLE n 1.013 0.0120 0.879 0.0200 +QB8 C18 H7 SINGLE n 1.085 0.0150 0.941 0.0164 +QB8 C19 H8 SINGLE n 1.085 0.0150 0.949 0.0182 +QB8 C11 H9 SINGLE n 1.085 0.0150 0.935 0.0100 +QB8 C10 H10 SINGLE n 1.085 0.0150 0.944 0.0178 +QB8 C14 H11 SINGLE n 1.085 0.0150 0.938 0.0133 +QB8 N4 H12 SINGLE n 1.013 0.0120 0.870 0.0200 +QB8 C7 H13 SINGLE n 1.092 0.0100 0.982 0.0100 +QB8 C9 H14 SINGLE n 1.092 0.0100 0.978 0.0132 +QB8 C9 H15 SINGLE n 1.092 0.0100 0.978 0.0132 +QB8 C8 H16 SINGLE n 1.092 0.0100 0.978 0.0132 +QB8 C8 H17 SINGLE n 1.092 0.0100 0.978 0.0132 loop_ _chem_comp_angle.comp_id @@ -132,90 +183,90 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QB8 C3 N1 C2 112.140 1.50 -QB8 N2 C2 N1 123.587 1.50 -QB8 N2 C2 C1 109.176 1.50 -QB8 N1 C2 C1 127.237 1.50 -QB8 N2 N3 C6 104.585 1.50 -QB8 C5 C4 C3 119.367 1.50 -QB8 C5 C4 H1 120.274 1.50 -QB8 C3 C4 H1 120.359 1.50 -QB8 N4 C5 C4 120.746 3.00 -QB8 N4 C5 N2 119.627 3.00 -QB8 C4 C5 N2 119.627 3.00 -QB8 N3 C6 C1 110.501 1.50 -QB8 N3 C6 H2 123.743 1.55 -QB8 C1 C6 H2 125.756 2.15 -QB8 N6 C16 C17 115.097 1.50 -QB8 N6 C16 O 123.122 1.50 -QB8 C17 C16 O 121.781 1.50 -QB8 C16 C17 H3 109.546 1.50 -QB8 C16 C17 H4 109.546 1.50 -QB8 C16 C17 H5 109.546 1.50 -QB8 H3 C17 H4 109.365 1.50 -QB8 H3 C17 H5 109.365 1.50 -QB8 H4 C17 H5 109.365 1.50 -QB8 C15 N6 C16 127.205 2.00 -QB8 C15 N6 H6 116.329 2.05 -QB8 C16 N6 H6 116.466 1.78 -QB8 C18 C15 C14 121.594 2.27 -QB8 C18 C15 N6 119.177 3.00 -QB8 C14 C15 N6 119.229 2.92 -QB8 C19 C18 C15 120.174 1.50 -QB8 C19 C18 H7 119.754 1.50 -QB8 C15 C18 H7 120.072 1.50 -QB8 C12 C19 C18 118.724 1.50 -QB8 C12 C19 H8 120.519 1.50 -QB8 C18 C19 H8 120.756 1.50 -QB8 C11 C12 C19 133.556 1.50 -QB8 C11 C12 C13 107.368 1.50 -QB8 C19 C12 C13 119.077 1.50 -QB8 C10 C11 C12 107.772 1.50 -QB8 C10 C11 H9 126.127 1.50 -QB8 C12 C11 H9 126.101 1.50 -QB8 C11 C10 N5 108.435 1.53 -QB8 C11 C10 H10 125.852 1.91 -QB8 N5 C10 H10 125.713 1.96 -QB8 C13 C14 C15 119.028 1.58 -QB8 C13 C14 H11 120.364 1.50 -QB8 C15 C14 H11 120.608 1.50 -QB8 C12 C13 N5 108.281 1.50 -QB8 C12 C13 C14 121.403 1.50 -QB8 N5 C13 C14 130.316 1.50 -QB8 C10 N5 C3 125.779 1.85 -QB8 C10 N5 C13 108.144 1.50 -QB8 C3 N5 C13 126.077 2.09 -QB8 C4 C3 N5 120.428 2.27 -QB8 C4 C3 N1 123.060 1.50 -QB8 N5 C3 N1 116.511 2.24 -QB8 C7 N4 C5 121.714 3.00 -QB8 C7 N4 H12 119.773 1.50 -QB8 C5 N4 H12 118.512 2.72 -QB8 C8 C7 C9 60.272 1.50 -QB8 C8 C7 N4 118.619 1.50 -QB8 C8 C7 H13 116.756 1.50 -QB8 C9 C7 N4 118.619 1.50 -QB8 C9 C7 H13 116.756 1.50 -QB8 N4 C7 H13 116.356 1.50 -QB8 C8 C9 C7 60.005 1.50 -QB8 C8 C9 H14 117.795 1.50 -QB8 C8 C9 H15 117.795 1.50 -QB8 C7 C9 H14 117.644 1.50 -QB8 C7 C9 H15 117.644 1.50 -QB8 H14 C9 H15 115.138 1.50 -QB8 C9 C8 C7 60.005 1.50 -QB8 C9 C8 H16 117.795 1.50 -QB8 C9 C8 H17 117.795 1.50 -QB8 C7 C8 H16 117.644 1.50 -QB8 C7 C8 H17 117.644 1.50 -QB8 H16 C8 H17 115.138 1.50 -QB8 C5 N2 N3 109.471 3.00 -QB8 C5 N2 C2 109.471 3.00 -QB8 N3 N2 C2 111.210 1.50 -QB8 C2 C1 C6 105.990 1.50 -QB8 C2 C1 C 126.382 2.25 -QB8 C6 C1 C 127.628 1.90 -QB8 C1 C N 178.257 1.50 +QB8 C3 N1 C2 118.056 3.00 +QB8 N2 C2 N1 120.969 3.00 +QB8 N2 C2 C1 107.633 1.50 +QB8 N1 C2 C1 131.398 3.00 +QB8 N2 N3 C6 106.359 3.00 +QB8 C5 C4 C3 120.195 1.50 +QB8 C5 C4 H1 120.056 1.50 +QB8 C3 C4 H1 119.749 3.00 +QB8 N4 C5 C4 122.905 3.00 +QB8 N4 C5 N2 117.467 3.00 +QB8 C4 C5 N2 119.628 3.00 +QB8 N3 C6 C1 109.593 3.00 +QB8 N3 C6 H2 124.881 1.50 +QB8 C1 C6 H2 125.526 3.00 +QB8 N6 C16 C17 115.125 1.50 +QB8 N6 C16 O 123.036 1.50 +QB8 C17 C16 O 121.839 1.50 +QB8 C16 C17 H3 109.598 1.50 +QB8 C16 C17 H4 109.598 1.50 +QB8 C16 C17 H5 109.598 1.50 +QB8 H3 C17 H4 109.363 2.66 +QB8 H3 C17 H5 109.363 2.66 +QB8 H4 C17 H5 109.363 2.66 +QB8 C15 N6 C16 127.059 3.00 +QB8 C15 N6 H6 116.350 3.00 +QB8 C16 N6 H6 116.590 3.00 +QB8 C18 C15 C14 122.294 3.00 +QB8 C18 C15 N6 118.816 3.00 +QB8 C14 C15 N6 118.890 3.00 +QB8 C19 C18 C15 120.489 1.50 +QB8 C19 C18 H7 120.132 1.50 +QB8 C15 C18 H7 119.379 1.50 +QB8 C12 C19 C18 119.695 1.50 +QB8 C12 C19 H8 120.075 1.50 +QB8 C18 C19 H8 120.230 1.50 +QB8 C11 C12 C19 133.793 2.47 +QB8 C11 C12 C13 107.244 1.50 +QB8 C19 C12 C13 118.963 1.50 +QB8 C10 C11 C12 107.487 1.50 +QB8 C10 C11 H9 126.363 1.50 +QB8 C12 C11 H9 126.150 1.50 +QB8 C11 C10 N5 108.654 1.92 +QB8 C11 C10 H10 125.410 1.50 +QB8 N5 C10 H10 125.936 3.00 +QB8 C13 C14 C15 117.171 1.52 +QB8 C13 C14 H11 121.233 1.50 +QB8 C15 C14 H11 121.596 1.50 +QB8 C12 C13 N5 108.381 1.50 +QB8 C12 C13 C14 121.387 1.50 +QB8 N5 C13 C14 130.232 1.50 +QB8 C10 N5 C3 126.867 3.00 +QB8 C10 N5 C13 108.234 1.50 +QB8 C3 N5 C13 124.900 3.00 +QB8 C4 C3 N5 121.293 1.87 +QB8 C4 C3 N1 120.615 1.50 +QB8 N5 C3 N1 118.093 3.00 +QB8 C7 N4 C5 121.445 3.00 +QB8 C7 N4 H12 119.774 1.67 +QB8 C5 N4 H12 118.781 3.00 +QB8 C8 C7 C9 60.087 1.50 +QB8 C8 C7 N4 118.740 1.50 +QB8 C8 C7 H13 115.878 1.50 +QB8 C9 C7 N4 118.740 1.50 +QB8 C9 C7 H13 115.878 1.50 +QB8 N4 C7 H13 116.163 1.50 +QB8 C8 C9 C7 59.865 1.50 +QB8 C8 C9 H14 117.837 1.50 +QB8 C8 C9 H15 117.837 1.50 +QB8 C7 C9 H14 117.775 1.50 +QB8 C7 C9 H15 117.775 1.50 +QB8 H14 C9 H15 114.989 1.50 +QB8 C9 C8 C7 59.865 1.50 +QB8 C9 C8 H16 117.837 1.50 +QB8 C9 C8 H17 117.837 1.50 +QB8 C7 C8 H16 117.775 1.50 +QB8 C7 C8 H17 117.775 1.50 +QB8 H16 C8 H17 114.989 1.50 +QB8 C5 N2 N3 130.541 3.00 +QB8 C5 N2 C2 120.538 3.00 +QB8 N3 N2 C2 108.921 2.28 +QB8 C2 C1 C6 107.494 3.00 +QB8 C2 C1 C 125.493 3.00 +QB8 C6 C1 C 127.013 3.00 +QB8 C1 C N 180.000 3.00 loop_ _chem_comp_tor.comp_id @@ -227,35 +278,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QB8 sp2_sp2_23 N2 C2 N1 C3 0.000 5.0 2 -QB8 sp2_sp2_1 C4 C3 N1 C2 0.000 5.0 2 -QB8 const_19 N6 C15 C18 C19 180.000 10.0 2 -QB8 const_53 C6 C1 C2 N2 0.000 10.0 2 -QB8 const_21 C15 C18 C19 C12 0.000 10.0 2 -QB8 const_27 C11 C12 C19 C18 180.000 10.0 2 -QB8 const_sp2_sp2_2 C10 C11 C12 C19 180.000 5.0 2 -QB8 const_29 C11 C12 C13 N5 0.000 10.0 2 -QB8 const_sp2_sp2_5 N5 C10 C11 C12 0.000 5.0 2 -QB8 const_10 C11 C10 N5 C3 180.000 10.0 2 -QB8 const_33 C12 C13 C14 C15 0.000 10.0 2 -QB8 const_13 C12 C13 N5 C10 0.000 10.0 2 -QB8 sp2_sp2_22 N1 C3 N5 C13 180.000 5.0 2 -QB8 const_37 N1 C2 N2 C5 0.000 10.0 2 -QB8 sp2_sp2_26 C18 C15 N6 H6 0.000 5.0 2 -QB8 sp2_sp3_5 H12 N4 C7 C8 -60.000 10.0 6 -QB8 sp3_sp3_25 H13 C7 C9 C8 -60.000 10.0 3 -QB8 sp3_sp3_1 N4 C7 C8 C9 60.000 10.0 3 -QB8 sp2_sp2_30 C17 C16 N6 H6 0.000 5.0 2 -QB8 const_42 C5 N2 N3 C6 180.000 10.0 2 -QB8 const_43 C1 C6 N3 N2 0.000 10.0 2 -QB8 sp2_sp2_5 N5 C3 C4 C5 180.000 5.0 2 -QB8 sp2_sp2_8 C3 C4 C5 N4 180.000 5.0 2 -QB8 sp2_sp2_18 N2 C5 N4 H12 180.000 5.0 2 -QB8 sp2_sp2_14 N4 C5 N2 N3 0.000 5.0 2 -QB8 const_47 C C1 C6 N3 180.000 10.0 2 -QB8 sp2_sp3_10 O C16 C17 H3 180.000 10.0 6 -QB8 sp2_sp2_32 O C16 N6 H6 180.000 5.0 2 -QB8 sp2_sp2_28 C14 C15 N6 H6 180.000 5.0 2 +QB8 sp2_sp2_1 N2 C2 N1 C3 0.000 5.0 1 +QB8 sp2_sp2_2 C4 C3 N1 C2 0.000 5.0 1 +QB8 const_0 N6 C15 C18 C19 180.000 0.0 1 +QB8 const_1 H11 C14 C15 C18 180.000 0.0 1 +QB8 const_2 C15 C18 C19 C12 0.000 0.0 1 +QB8 const_3 C11 C12 C19 C18 180.000 0.0 1 +QB8 const_4 C10 C11 C12 C19 180.000 0.0 1 +QB8 const_5 C11 C12 C13 N5 0.000 0.0 1 +QB8 const_6 N5 C10 C11 C12 0.000 0.0 1 +QB8 const_7 C11 C10 N5 C3 180.000 0.0 1 +QB8 const_8 C12 C13 C14 C15 0.000 0.0 1 +QB8 const_9 C12 C13 N5 C10 0.000 0.0 1 +QB8 sp2_sp2_3 C4 C3 N5 C13 0.000 5.0 2 +QB8 const_10 N1 C2 N2 C5 0.000 0.0 1 +QB8 const_11 C C1 C2 N1 0.000 0.0 1 +QB8 sp2_sp3_1 C5 N4 C7 H13 -120.000 20.0 6 +QB8 sp3_sp3_1 N4 C7 C9 H14 180.000 10.0 3 +QB8 sp3_sp3_2 N4 C7 C8 C9 60.000 10.0 3 +QB8 const_12 C5 N2 N3 C6 180.000 0.0 1 +QB8 const_13 C1 C6 N3 N2 0.000 0.0 1 +QB8 sp2_sp2_4 N5 C3 C4 C5 180.000 5.0 1 +QB8 sp2_sp2_5 C3 C4 C5 N4 180.000 5.0 1 +QB8 sp2_sp2_6 C4 C5 N4 H12 0.000 5.0 2 +QB8 sp2_sp2_7 N4 C5 N2 N3 0.000 5.0 1 +QB8 const_14 C C1 C6 N3 180.000 0.0 1 +QB8 sp2_sp3_2 N6 C16 C17 H4 120.000 20.0 6 +QB8 sp2_sp2_8 C17 C16 N6 H6 0.000 5.0 2 +QB8 sp2_sp2_9 C18 C15 N6 H6 0.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -272,48 +322,92 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -QB8 plan-1 C 0.020 -QB8 plan-1 C1 0.020 -QB8 plan-1 C2 0.020 -QB8 plan-1 C3 0.020 -QB8 plan-1 C4 0.020 -QB8 plan-1 C5 0.020 -QB8 plan-1 C6 0.020 -QB8 plan-1 H1 0.020 -QB8 plan-1 H2 0.020 -QB8 plan-1 N1 0.020 -QB8 plan-1 N2 0.020 -QB8 plan-1 N3 0.020 -QB8 plan-1 N4 0.020 -QB8 plan-1 N5 0.020 +QB8 plan-1 C11 0.020 +QB8 plan-1 C12 0.020 +QB8 plan-1 C13 0.020 +QB8 plan-1 C14 0.020 +QB8 plan-1 C15 0.020 +QB8 plan-1 C18 0.020 +QB8 plan-1 C19 0.020 +QB8 plan-1 H11 0.020 +QB8 plan-1 H7 0.020 +QB8 plan-1 H8 0.020 +QB8 plan-1 N5 0.020 +QB8 plan-1 N6 0.020 QB8 plan-2 C10 0.020 QB8 plan-2 C11 0.020 QB8 plan-2 C12 0.020 QB8 plan-2 C13 0.020 QB8 plan-2 C14 0.020 -QB8 plan-2 C15 0.020 -QB8 plan-2 C18 0.020 QB8 plan-2 C19 0.020 -QB8 plan-2 C3 0.020 +QB8 plan-2 C3 0.020 QB8 plan-2 H10 0.020 -QB8 plan-2 H11 0.020 -QB8 plan-2 H7 0.020 -QB8 plan-2 H8 0.020 -QB8 plan-2 H9 0.020 -QB8 plan-2 N5 0.020 -QB8 plan-2 N6 0.020 -QB8 plan-3 C16 0.020 -QB8 plan-3 C17 0.020 -QB8 plan-3 N6 0.020 -QB8 plan-3 O 0.020 -QB8 plan-4 C15 0.020 -QB8 plan-4 C16 0.020 -QB8 plan-4 H6 0.020 -QB8 plan-4 N6 0.020 -QB8 plan-5 C5 0.020 -QB8 plan-5 C7 0.020 -QB8 plan-5 H12 0.020 -QB8 plan-5 N4 0.020 +QB8 plan-2 H9 0.020 +QB8 plan-2 N5 0.020 +QB8 plan-3 C 0.020 +QB8 plan-3 C1 0.020 +QB8 plan-3 C2 0.020 +QB8 plan-3 C5 0.020 +QB8 plan-3 C6 0.020 +QB8 plan-3 H2 0.020 +QB8 plan-3 N1 0.020 +QB8 plan-3 N2 0.020 +QB8 plan-3 N3 0.020 +QB8 plan-4 C3 0.020 +QB8 plan-4 C4 0.020 +QB8 plan-4 C5 0.020 +QB8 plan-4 H1 0.020 +QB8 plan-5 C4 0.020 +QB8 plan-5 C5 0.020 +QB8 plan-5 N2 0.020 +QB8 plan-5 N4 0.020 +QB8 plan-6 C16 0.020 +QB8 plan-6 C17 0.020 +QB8 plan-6 N6 0.020 +QB8 plan-6 O 0.020 +QB8 plan-7 C15 0.020 +QB8 plan-7 C16 0.020 +QB8 plan-7 H6 0.020 +QB8 plan-7 N6 0.020 +QB8 plan-8 C3 0.020 +QB8 plan-8 C4 0.020 +QB8 plan-8 N1 0.020 +QB8 plan-8 N5 0.020 +QB8 plan-9 C5 0.020 +QB8 plan-9 C7 0.020 +QB8 plan-9 H12 0.020 +QB8 plan-9 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QB8 ring-1 N1 NO +QB8 ring-1 C2 NO +QB8 ring-1 C4 NO +QB8 ring-1 C5 NO +QB8 ring-1 C3 NO +QB8 ring-1 N2 NO +QB8 ring-2 C15 YES +QB8 ring-2 C18 YES +QB8 ring-2 C19 YES +QB8 ring-2 C12 YES +QB8 ring-2 C14 YES +QB8 ring-2 C13 YES +QB8 ring-3 C12 YES +QB8 ring-3 C11 YES +QB8 ring-3 C10 YES +QB8 ring-3 C13 YES +QB8 ring-3 N5 YES +QB8 ring-4 C2 YES +QB8 ring-4 N3 YES +QB8 ring-4 C6 YES +QB8 ring-4 N2 YES +QB8 ring-4 C1 YES +QB8 ring-5 C7 NO +QB8 ring-5 C9 NO +QB8 ring-5 C8 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -321,19 +415,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -QB8 InChI InChI 1.03 InChI=1S/C20H17N7O/c1-12(28)23-16-3-2-13-6-7-26(17(13)8-16)18-9-19(24-15-4-5-15)27-20(25-18)14(10-21)11-22-27/h2-3,6-9,11,15,24H,4-5H2,1H3,(H,23,28) -QB8 InChIKey InChI 1.03 DVDLZLUKYIFIOR-UHFFFAOYSA-N -QB8 SMILES_CANONICAL CACTVS 3.385 CC(=O)Nc1ccc2ccn(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1 -QB8 SMILES CACTVS 3.385 CC(=O)Nc1ccc2ccn(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1 -QB8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC(=O)Nc1ccc2ccn(c2c1)c3cc(n4c(n3)c(cn4)C#N)NC5CC5 -QB8 SMILES "OpenEye OEToolkits" 2.0.7 CC(=O)Nc1ccc2ccn(c2c1)c3cc(n4c(n3)c(cn4)C#N)NC5CC5 +QB8 InChI InChI 1.03 "InChI=1S/C20H17N7O/c1-12(28)23-16-3-2-13-6-7-26(17(13)8-16)18-9-19(24-15-4-5-15)27-20(25-18)14(10-21)11-22-27/h2-3,6-9,11,15,24H,4-5H2,1H3,(H,23,28)" +QB8 InChIKey InChI 1.03 DVDLZLUKYIFIOR-UHFFFAOYSA-N +QB8 SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1ccc2ccn(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1" +QB8 SMILES CACTVS 3.385 "CC(=O)Nc1ccc2ccn(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1" +QB8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1ccc2ccn(c2c1)c3cc(n4c(n3)c(cn4)C#N)NC5CC5" +QB8 SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1ccc2ccn(c2c1)c3cc(n4c(n3)c(cn4)C#N)NC5CC5" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -QB8 acedrg 243 "dictionary generator" -QB8 acedrg_database 11 "data source" -QB8 rdkit 2017.03.2 "Chemoinformatics tool" -QB8 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QB8 acedrg 326 "dictionary generator" +QB8 acedrg_database 12 "data source" +QB8 rdkit 2023.03.3 "Chemoinformatics tool" +QB8 servalcat 0.4.120 'optimization tool' diff --git a/q/QBE.cif b/q/QBE.cif index dd046c9de..1af804ae5 100644 --- a/q/QBE.cif +++ b/q/QBE.cif @@ -7,130 +7,185 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -QBE QBE ~{N}-[5-[[3-cyano-7-(cyclopropylamino)-3~{H}-pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]propanamide NON-POLYMER 49 28 . +QBE QBE "~{N}-[5-[[3-cyano-7-(cyclopropylamino)-3~{H}-pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]propanamide" NON-POLYMER 49 28 . data_comp_QBE loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QBE C11 C CR56 0 -5.448 -43.409 3.738 -QBE C2 C CR6 0 -1.403 -47.314 3.608 -QBE C3 C C 0 -0.962 -47.467 6.088 -QBE C4 C CH2 0 -2.366 -47.983 6.327 -QBE C5 C CH3 0 -3.433 -46.929 6.226 -QBE C6 C CR16 0 -2.053 -46.188 3.106 -QBE C7 C CR16 0 -2.258 -48.638 1.796 -QBE C8 C CR16 0 -2.913 -47.526 1.290 -QBE N N NH1 0 -0.627 -47.212 4.796 -QBE C C CH3 0 -0.786 -49.779 3.491 -QBE O O O 0 -0.176 -47.297 7.010 -QBE N1 N NH1 0 -3.493 -45.173 1.402 -QBE C1 C CR6 0 -1.489 -48.561 2.961 -QBE N6 N NSP 0 -5.133 -44.484 7.139 -QBE C19 C CSP 0 -5.463 -43.918 6.194 -QBE C12 C CR5 0 -5.871 -43.198 5.040 -QBE C13 C CR15 0 -6.771 -42.138 4.968 -QBE N3 N NRD5 0 -6.921 -41.698 3.730 -QBE N4 N NT 0 -6.102 -42.485 2.975 -QBE N2 N NRD6 0 -4.572 -44.329 3.276 -QBE C14 C CR6 0 -5.922 -42.403 1.607 -QBE N5 N NH1 0 -6.599 -41.462 0.891 -QBE C15 C CH1 0 -6.502 -41.301 -0.548 -QBE C17 C CH2 0 -7.350 -42.168 -1.413 -QBE C16 C CH2 0 -7.665 -40.721 -1.275 -QBE C18 C CR16 0 -5.018 -43.335 1.064 -QBE C10 C CR6 0 -4.357 -44.292 1.937 -QBE C9 C CR6 0 -2.820 -46.307 1.948 -QBE H1 H H 0 -2.401 -48.376 7.226 -QBE H2 H H 0 -2.561 -48.699 5.688 -QBE H3 H H 0 -3.068 -46.064 6.482 -QBE H4 H H 0 -4.170 -47.156 6.819 -QBE H5 H H 0 -3.759 -46.884 5.310 -QBE H6 H H 0 -1.987 -45.355 3.556 -QBE H7 H H 0 -2.333 -49.462 1.344 -QBE H8 H H 0 -3.426 -47.597 0.503 -QBE H9 H H 0 0.191 -46.933 4.661 -QBE H10 H H 0 -0.829 -50.494 2.835 -QBE H11 H H 0 -1.213 -50.071 4.312 -QBE H12 H H 0 0.144 -49.565 3.670 -QBE H13 H H 0 -3.298 -45.027 0.566 -QBE H15 H H 0 -7.226 -41.768 5.706 -QBE H16 H H 0 -7.126 -40.929 1.342 -QBE H17 H H 0 -5.607 -41.074 -0.896 -QBE H18 H H 0 -6.971 -42.473 -2.260 -QBE H19 H H 0 -7.943 -42.807 -0.971 -QBE H20 H H 0 -7.478 -40.140 -2.038 -QBE H21 H H 0 -8.450 -40.474 -0.749 -QBE H22 H H 0 -4.836 -43.349 0.141 +QBE C11 C1 C CR56 0 -1.371 -1.205 1.677 +QBE C2 C2 C CR6 0 3.011 0.233 -1.493 +QBE C3 C3 C C 0 4.040 0.385 0.821 +QBE C4 C4 C CH2 0 4.998 1.258 1.605 +QBE C5 C5 C CH3 0 4.303 2.365 2.362 +QBE C6 C6 C CR16 0 1.669 0.248 -1.112 +QBE C7 C7 C CR16 0 2.332 -0.299 -3.734 +QBE C8 C8 C CR16 0 1.007 -0.308 -3.342 +QBE N N1 N NH1 0 4.010 0.586 -0.532 +QBE C C9 C CH3 0 4.794 0.000 -3.323 +QBE O O1 O O 0 3.375 -0.495 1.378 +QBE N1 N2 N NH1 0 -0.704 -0.078 -1.643 +QBE C1 C10 C CR6 0 3.360 0.014 -2.842 +QBE N6 N3 N NSP 0 1.379 -2.864 3.229 +QBE C19 C11 C CSP 0 0.344 -2.412 3.057 +QBE C12 C12 C CR5 0 -0.944 -1.853 2.842 +QBE C13 C13 C CR15 0 -1.992 -1.836 3.709 +QBE N3 N4 N N20 0 -3.040 -1.219 3.149 +QBE N4 N5 N NH0 0 -2.666 -0.818 1.880 +QBE N2 N6 N N20 0 -0.712 -0.961 0.520 +QBE C14 C14 C CR6 0 -3.375 -0.151 0.894 +QBE N5 N7 N NH1 0 -4.680 0.171 1.242 +QBE C15 C15 C CH1 0 -5.698 0.686 0.374 +QBE C17 C16 C CH2 0 -7.110 0.362 0.669 +QBE C16 C17 C CH2 0 -6.435 -0.232 -0.512 +QBE C18 C18 C CR16 0 -2.718 0.080 -0.317 +QBE C10 C19 C CR6 0 -1.347 -0.307 -0.452 +QBE C9 C20 C CR6 0 0.673 -0.082 -2.018 +QBE H1 H1 H H 0 5.660 1.653 0.998 +QBE H2 H2 H H 0 5.482 0.697 2.247 +QBE H3 H3 H H 0 3.677 1.979 3.001 +QBE H4 H4 H H 0 3.817 2.934 1.737 +QBE H5 H5 H H 0 4.962 2.900 2.840 +QBE H6 H6 H H 0 1.443 0.429 -0.215 +QBE H7 H7 H H 0 2.543 -0.484 -4.635 +QBE H8 H8 H H 0 0.333 -0.523 -3.965 +QBE H9 H9 H H 0 4.712 0.991 -0.863 +QBE H10 H10 H H 0 4.823 -0.124 -4.288 +QBE H11 H11 H H 0 5.273 -0.729 -2.895 +QBE H12 H12 H H 0 5.222 0.843 -3.101 +QBE H13 H13 H H 0 -1.251 0.070 -2.307 +QBE H15 H15 H H 0 -1.985 -2.204 4.580 +QBE H16 H16 H H 0 -4.886 0.011 2.076 +QBE H17 H17 H H 0 -5.535 1.584 0.013 +QBE H18 H18 H H 0 -7.303 -0.246 1.411 +QBE H19 H19 H H 0 -7.781 1.056 0.513 +QBE H20 H20 H H 0 -6.691 0.097 -1.397 +QBE H21 H21 H H 0 -6.205 -1.182 -0.476 +QBE H22 H22 H H 0 -3.160 0.489 -1.041 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QBE C11 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]){1|C<3>,1|H<1>,2|N<3>} +QBE C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NCH){1|C<3>,1|H<1>,1|N<3>} +QBE C3 C(NC[6a]H)(CCHH)(O) +QBE C4 C(CH3)(CNO)(H)2 +QBE C5 C(CCHH)(H)3 +QBE C6 C[6a](C[6a]C[6a]N)2(H){1|C<3>,1|C<4>,1|H<1>} +QBE C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|N<3>} +QBE C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +QBE N N(C[6a]C[6a]2)(CCO)(H) +QBE C C(C[6a]C[6a]2)(H)3 +QBE O O(CCN) +QBE N1 N(C[6]C[6]N[6])(C[6a]C[6a]2)(H) +QBE C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CH3){1|C<3>,2|H<1>} +QBE N6 N(CC[5a]) +QBE C19 C(C[5a]C[5a,6]C[5a])(N) +QBE C12 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)(CN){2|C<3>} +QBE C13 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(H){1|C<3>,1|N<2>} +QBE N3 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|C<3>,1|N<2>,1|N<3>} +QBE N4 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]N){1|C<2>,1|C<3>,2|H<1>} +QBE N2 N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]N){1|C<2>,1|H<1>,1|N<2>,2|C<3>} +QBE C14 C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(NC[3]H){1|N<2>,1|N<3>,2|C<3>} +QBE N5 N(C[6]N[5a,6]C[6])(C[3]C[3]2H)(H) +QBE C15 C[3](C[3]C[3]HH)2(NC[6]H)(H) +QBE C17 C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2 +QBE C16 C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2 +QBE C18 C[6](C[6]N[5a,6]N)(C[6]N[6]N)(H){1|C<3>,1|N<2>} +QBE C10 C[6](N[6]C[5a,6])(C[6]C[6]H)(NC[6a]H){1|C<3>,2|N<3>} +QBE C9 C[6a](C[6a]C[6a]H)2(NC[6]H){1|C<3>,1|H<1>,1|N<3>} +QBE H1 H(CCCH) +QBE H2 H(CCCH) +QBE H3 H(CCHH) +QBE H4 H(CCHH) +QBE H5 H(CCHH) +QBE H6 H(C[6a]C[6a]2) +QBE H7 H(C[6a]C[6a]2) +QBE H8 H(C[6a]C[6a]2) +QBE H9 H(NC[6a]C) +QBE H10 H(CC[6a]HH) +QBE H11 H(CC[6a]HH) +QBE H12 H(CC[6a]HH) +QBE H13 H(NC[6a]C[6]) +QBE H15 H(C[5a]C[5a]N[5a]) +QBE H16 H(NC[3]C[6]) +QBE H17 H(C[3]C[3]2N) +QBE H18 H(C[3]C[3]2H) +QBE H19 H(C[3]C[3]2H) +QBE H20 H(C[3]C[3]2H) +QBE H21 H(C[3]C[3]2H) +QBE H22 H(C[6]C[6]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -QBE C17 C16 SINGLE n 1.486 0.0159 1.486 0.0159 -QBE C15 C16 SINGLE n 1.490 0.0100 1.490 0.0100 -QBE C15 C17 SINGLE n 1.490 0.0100 1.490 0.0100 -QBE N5 C15 SINGLE n 1.447 0.0200 1.447 0.0200 -QBE C14 N5 SINGLE n 1.347 0.0200 1.347 0.0200 -QBE C7 C8 DOUBLE y 1.383 0.0100 1.383 0.0100 -QBE C8 C9 SINGLE y 1.386 0.0100 1.386 0.0100 -QBE C14 C18 DOUBLE y 1.398 0.0160 1.398 0.0160 -QBE C18 C10 SINGLE y 1.430 0.0200 1.430 0.0200 -QBE N1 C9 SINGLE n 1.424 0.0108 1.424 0.0108 -QBE N1 C10 SINGLE n 1.338 0.0122 1.338 0.0122 -QBE C7 C1 SINGLE y 1.393 0.0100 1.393 0.0100 -QBE N4 C14 SINGLE y 1.379 0.0122 1.379 0.0122 -QBE C6 C9 DOUBLE y 1.391 0.0100 1.391 0.0100 -QBE N2 C10 DOUBLE y 1.327 0.0200 1.327 0.0200 -QBE C C1 SINGLE n 1.499 0.0139 1.499 0.0139 -QBE C2 C1 DOUBLE y 1.401 0.0100 1.401 0.0100 -QBE N3 N4 SINGLE y 1.366 0.0181 1.366 0.0181 -QBE C11 N4 SINGLE y 1.372 0.0113 1.372 0.0113 -QBE C2 C6 SINGLE y 1.390 0.0100 1.390 0.0100 -QBE C11 N2 SINGLE y 1.345 0.0116 1.345 0.0116 -QBE C2 N SINGLE n 1.419 0.0123 1.419 0.0123 -QBE C13 N3 DOUBLE y 1.315 0.0104 1.315 0.0104 -QBE C11 C12 DOUBLE y 1.399 0.0200 1.399 0.0200 -QBE C3 N SINGLE n 1.350 0.0120 1.350 0.0120 -QBE C12 C13 SINGLE y 1.371 0.0200 1.371 0.0200 -QBE C19 C12 SINGLE n 1.420 0.0100 1.420 0.0100 -QBE C3 C4 SINGLE n 1.511 0.0100 1.511 0.0100 -QBE C4 C5 SINGLE n 1.498 0.0200 1.498 0.0200 -QBE C3 O DOUBLE n 1.223 0.0143 1.223 0.0143 -QBE N6 C19 TRIPLE n 1.149 0.0200 1.149 0.0200 -QBE C4 H1 SINGLE n 1.089 0.0100 0.981 0.0185 -QBE C4 H2 SINGLE n 1.089 0.0100 0.981 0.0185 -QBE C5 H3 SINGLE n 1.089 0.0100 0.973 0.0141 -QBE C5 H4 SINGLE n 1.089 0.0100 0.973 0.0141 -QBE C5 H5 SINGLE n 1.089 0.0100 0.973 0.0141 -QBE C6 H6 SINGLE n 1.082 0.0130 0.949 0.0200 -QBE C7 H7 SINGLE n 1.082 0.0130 0.943 0.0173 -QBE C8 H8 SINGLE n 1.082 0.0130 0.942 0.0183 -QBE N H9 SINGLE n 1.016 0.0100 0.874 0.0200 -QBE C H10 SINGLE n 1.089 0.0100 0.971 0.0135 -QBE C H11 SINGLE n 1.089 0.0100 0.971 0.0135 -QBE C H12 SINGLE n 1.089 0.0100 0.971 0.0135 -QBE N1 H13 SINGLE n 1.016 0.0100 0.870 0.0200 -QBE C13 H15 SINGLE n 1.082 0.0130 0.943 0.0179 -QBE N5 H16 SINGLE n 1.016 0.0100 0.873 0.0200 -QBE C15 H17 SINGLE n 1.089 0.0100 0.987 0.0159 -QBE C17 H18 SINGLE n 1.089 0.0100 0.977 0.0155 -QBE C17 H19 SINGLE n 1.089 0.0100 0.977 0.0155 -QBE C16 H20 SINGLE n 1.089 0.0100 0.977 0.0155 -QBE C16 H21 SINGLE n 1.089 0.0100 0.977 0.0155 -QBE C18 H22 SINGLE n 1.082 0.0130 0.941 0.0156 +QBE C17 C16 SINGLE n 1.484 0.0200 1.484 0.0200 +QBE C15 C16 SINGLE n 1.474 0.0200 1.474 0.0200 +QBE C15 C17 SINGLE n 1.474 0.0200 1.474 0.0200 +QBE N5 C15 SINGLE n 1.429 0.0100 1.429 0.0100 +QBE C14 N5 SINGLE n 1.357 0.0200 1.357 0.0200 +QBE C7 C8 DOUBLE y 1.383 0.0100 1.383 0.0100 +QBE C8 C9 SINGLE y 1.387 0.0127 1.387 0.0127 +QBE C14 C18 DOUBLE n 1.378 0.0162 1.378 0.0162 +QBE C18 C10 SINGLE n 1.412 0.0200 1.412 0.0200 +QBE N1 C9 SINGLE n 1.419 0.0107 1.419 0.0107 +QBE N1 C10 SINGLE n 1.344 0.0189 1.344 0.0189 +QBE C7 C1 SINGLE y 1.394 0.0100 1.394 0.0100 +QBE N4 C14 SINGLE n 1.382 0.0100 1.382 0.0100 +QBE C6 C9 DOUBLE y 1.386 0.0100 1.386 0.0100 +QBE N2 C10 DOUBLE n 1.325 0.0125 1.325 0.0125 +QBE C C1 SINGLE n 1.495 0.0200 1.495 0.0200 +QBE C2 C1 DOUBLE y 1.401 0.0100 1.401 0.0100 +QBE N3 N4 SINGLE y 1.380 0.0124 1.380 0.0124 +QBE C11 N4 SINGLE y 1.361 0.0194 1.361 0.0194 +QBE C2 C6 SINGLE y 1.391 0.0100 1.391 0.0100 +QBE C11 N2 SINGLE n 1.350 0.0100 1.350 0.0100 +QBE C2 N SINGLE n 1.421 0.0100 1.421 0.0100 +QBE C13 N3 DOUBLE y 1.336 0.0200 1.336 0.0200 +QBE C11 C12 DOUBLE y 1.403 0.0200 1.403 0.0200 +QBE C3 N SINGLE n 1.352 0.0131 1.352 0.0131 +QBE C12 C13 SINGLE y 1.361 0.0187 1.361 0.0187 +QBE C19 C12 SINGLE n 1.421 0.0100 1.421 0.0100 +QBE C3 C4 SINGLE n 1.510 0.0100 1.510 0.0100 +QBE C4 C5 SINGLE n 1.508 0.0200 1.508 0.0200 +QBE C3 O DOUBLE n 1.234 0.0150 1.234 0.0150 +QBE N6 C19 TRIPLE n 1.143 0.0100 1.143 0.0100 +QBE C4 H1 SINGLE n 1.092 0.0100 0.981 0.0200 +QBE C4 H2 SINGLE n 1.092 0.0100 0.981 0.0200 +QBE C5 H3 SINGLE n 1.092 0.0100 0.974 0.0137 +QBE C5 H4 SINGLE n 1.092 0.0100 0.974 0.0137 +QBE C5 H5 SINGLE n 1.092 0.0100 0.974 0.0137 +QBE C6 H6 SINGLE n 1.085 0.0150 0.946 0.0200 +QBE C7 H7 SINGLE n 1.085 0.0150 0.944 0.0143 +QBE C8 H8 SINGLE n 1.085 0.0150 0.942 0.0183 +QBE N H9 SINGLE n 1.013 0.0120 0.879 0.0200 +QBE C H10 SINGLE n 1.092 0.0100 0.972 0.0144 +QBE C H11 SINGLE n 1.092 0.0100 0.972 0.0144 +QBE C H12 SINGLE n 1.092 0.0100 0.972 0.0144 +QBE N1 H13 SINGLE n 1.013 0.0120 0.869 0.0200 +QBE C13 H15 SINGLE n 1.085 0.0150 0.946 0.0200 +QBE N5 H16 SINGLE n 1.013 0.0120 0.870 0.0200 +QBE C15 H17 SINGLE n 1.092 0.0100 0.982 0.0100 +QBE C17 H18 SINGLE n 1.092 0.0100 0.978 0.0132 +QBE C17 H19 SINGLE n 1.092 0.0100 0.978 0.0132 +QBE C16 H20 SINGLE n 1.092 0.0100 0.978 0.0132 +QBE C16 H21 SINGLE n 1.092 0.0100 0.978 0.0132 +QBE C18 H22 SINGLE n 1.085 0.0150 0.942 0.0196 loop_ _chem_comp_angle.comp_id @@ -139,96 +194,96 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QBE N4 C11 N2 123.587 1.50 -QBE N4 C11 C12 109.176 1.50 -QBE N2 C11 C12 127.237 1.50 -QBE C1 C2 C6 121.102 1.50 -QBE C1 C2 N 118.471 1.52 -QBE C6 C2 N 120.428 1.50 -QBE N C3 C4 114.244 1.50 -QBE N C3 O 123.017 1.50 -QBE C4 C3 O 122.739 1.50 -QBE C3 C4 C5 113.313 1.50 -QBE C3 C4 H1 108.803 1.50 -QBE C3 C4 H2 108.803 1.50 -QBE C5 C4 H1 109.044 1.50 -QBE C5 C4 H2 109.044 1.50 -QBE H1 C4 H2 107.827 1.50 -QBE C4 C5 H3 109.502 1.50 -QBE C4 C5 H4 109.502 1.50 -QBE C4 C5 H5 109.502 1.50 -QBE H3 C5 H4 109.380 1.50 -QBE H3 C5 H5 109.380 1.50 -QBE H4 C5 H5 109.380 1.50 -QBE C9 C6 C2 118.900 1.76 -QBE C9 C6 H6 120.596 1.50 -QBE C2 C6 H6 120.505 1.50 -QBE C8 C7 C1 121.101 1.50 -QBE C8 C7 H7 119.464 1.50 -QBE C1 C7 H7 119.434 1.50 -QBE C7 C8 C9 120.277 1.50 -QBE C7 C8 H8 120.002 1.50 -QBE C9 C8 H8 119.721 1.50 -QBE C2 N C3 127.111 2.11 -QBE C2 N H9 116.170 2.41 -QBE C3 N H9 116.719 1.57 -QBE C1 C H10 109.584 1.50 -QBE C1 C H11 109.584 1.50 -QBE C1 C H12 109.584 1.50 -QBE H10 C H11 109.348 1.50 -QBE H10 C H12 109.348 1.50 -QBE H11 C H12 109.348 1.50 -QBE C9 N1 C10 128.163 3.00 -QBE C9 N1 H13 116.500 2.81 -QBE C10 N1 H13 115.337 3.00 -QBE C7 C1 C 120.779 1.50 -QBE C7 C1 C2 117.467 1.50 -QBE C C1 C2 121.755 1.50 -QBE C12 C19 N6 178.257 1.50 -QBE C11 C12 C13 105.990 1.50 -QBE C11 C12 C19 126.382 2.25 -QBE C13 C12 C19 127.628 1.90 -QBE N3 C13 C12 110.501 1.50 -QBE N3 C13 H15 123.743 1.55 -QBE C12 C13 H15 125.756 2.15 -QBE N4 N3 C13 104.585 1.50 -QBE C14 N4 N3 109.471 3.00 -QBE C14 N4 C11 109.471 3.00 -QBE N3 N4 C11 111.210 1.50 -QBE C10 N2 C11 112.368 1.50 -QBE N5 C14 C18 120.746 3.00 -QBE N5 C14 N4 119.627 3.00 -QBE C18 C14 N4 119.627 3.00 -QBE C15 N5 C14 121.714 3.00 -QBE C15 N5 H16 119.773 1.50 -QBE C14 N5 H16 118.512 2.72 -QBE C16 C15 C17 60.272 1.50 -QBE C16 C15 N5 118.619 1.50 -QBE C16 C15 H17 116.756 1.50 -QBE C17 C15 N5 118.619 1.50 -QBE C17 C15 H17 116.756 1.50 -QBE N5 C15 H17 116.356 1.50 -QBE C16 C17 C15 60.005 1.50 -QBE C16 C17 H18 117.795 1.50 -QBE C16 C17 H19 117.795 1.50 -QBE C15 C17 H18 117.644 1.50 -QBE C15 C17 H19 117.644 1.50 -QBE H18 C17 H19 115.138 1.50 -QBE C17 C16 C15 60.005 1.50 -QBE C17 C16 H20 117.795 1.50 -QBE C17 C16 H21 117.795 1.50 -QBE C15 C16 H20 117.644 1.50 -QBE C15 C16 H21 117.644 1.50 -QBE H20 C16 H21 115.138 1.50 -QBE C14 C18 C10 119.734 1.50 -QBE C14 C18 H22 120.640 1.50 -QBE C10 C18 H22 119.626 2.56 -QBE C18 C10 N1 120.084 2.97 -QBE C18 C10 N2 121.837 1.66 -QBE N1 C10 N2 118.079 1.93 -QBE C8 C9 N1 119.437 2.48 -QBE C8 C9 C6 121.154 1.50 -QBE N1 C9 C6 119.409 2.62 +QBE N4 C11 N2 121.219 3.00 +QBE N4 C11 C12 107.633 1.50 +QBE N2 C11 C12 131.148 3.00 +QBE C1 C2 C6 121.166 1.50 +QBE C1 C2 N 118.394 2.08 +QBE C6 C2 N 120.441 1.50 +QBE N C3 C4 114.372 1.50 +QBE N C3 O 122.928 1.50 +QBE C4 C3 O 122.700 1.50 +QBE C3 C4 C5 113.284 1.50 +QBE C3 C4 H1 108.824 1.50 +QBE C3 C4 H2 108.824 1.50 +QBE C5 C4 H1 108.930 2.36 +QBE C5 C4 H2 108.930 2.36 +QBE H1 C4 H2 107.921 2.42 +QBE C4 C5 H3 109.562 2.26 +QBE C4 C5 H4 109.562 2.26 +QBE C4 C5 H5 109.562 2.26 +QBE H3 C5 H4 109.381 1.50 +QBE H3 C5 H5 109.381 1.50 +QBE H4 C5 H5 109.381 1.50 +QBE C9 C6 C2 118.854 3.00 +QBE C9 C6 H6 120.757 1.50 +QBE C2 C6 H6 120.389 1.50 +QBE C8 C7 C1 121.043 1.50 +QBE C8 C7 H7 119.475 1.50 +QBE C1 C7 H7 119.482 1.50 +QBE C7 C8 C9 120.366 1.50 +QBE C7 C8 H8 119.944 1.50 +QBE C9 C8 H8 119.690 1.50 +QBE C2 N C3 127.793 3.00 +QBE C2 N H9 115.939 3.00 +QBE C3 N H9 116.269 2.57 +QBE C1 C H10 109.579 1.50 +QBE C1 C H11 109.579 1.50 +QBE C1 C H12 109.579 1.50 +QBE H10 C H11 109.334 1.91 +QBE H10 C H12 109.334 1.91 +QBE H11 C H12 109.334 1.91 +QBE C9 N1 C10 128.355 3.00 +QBE C9 N1 H13 116.547 3.00 +QBE C10 N1 H13 115.096 3.00 +QBE C7 C1 C 120.828 1.50 +QBE C7 C1 C2 117.469 1.50 +QBE C C1 C2 121.703 1.50 +QBE C12 C19 N6 180.000 3.00 +QBE C11 C12 C13 107.494 3.00 +QBE C11 C12 C19 125.493 3.00 +QBE C13 C12 C19 127.013 3.00 +QBE N3 C13 C12 109.593 3.00 +QBE N3 C13 H15 124.881 1.50 +QBE C12 C13 H15 125.526 3.00 +QBE N4 N3 C13 106.359 3.00 +QBE C14 N4 N3 130.292 3.00 +QBE C14 N4 C11 120.787 3.00 +QBE N3 N4 C11 108.921 2.28 +QBE C10 N2 C11 116.327 1.50 +QBE N5 C14 C18 122.780 3.00 +QBE N5 C14 N4 117.342 3.00 +QBE C18 C14 N4 119.878 3.00 +QBE C15 N5 C14 121.445 3.00 +QBE C15 N5 H16 119.774 1.67 +QBE C14 N5 H16 118.781 3.00 +QBE C16 C15 C17 60.087 1.50 +QBE C16 C15 N5 118.740 1.50 +QBE C16 C15 H17 115.878 1.50 +QBE C17 C15 N5 118.740 1.50 +QBE C17 C15 H17 115.878 1.50 +QBE N5 C15 H17 116.163 1.50 +QBE C16 C17 C15 59.865 1.50 +QBE C16 C17 H18 117.837 1.50 +QBE C16 C17 H19 117.837 1.50 +QBE C15 C17 H18 117.775 1.50 +QBE C15 C17 H19 117.775 1.50 +QBE H18 C17 H19 114.989 1.50 +QBE C17 C16 C15 59.865 1.50 +QBE C17 C16 H20 117.837 1.50 +QBE C17 C16 H21 117.837 1.50 +QBE C15 C16 H20 117.775 1.50 +QBE C15 C16 H21 117.775 1.50 +QBE H20 C16 H21 114.989 1.50 +QBE C14 C18 C10 119.907 2.73 +QBE C14 C18 H22 120.555 1.50 +QBE C10 C18 H22 119.539 3.00 +QBE C18 C10 N1 118.234 3.00 +QBE C18 C10 N2 121.883 1.50 +QBE N1 C10 N2 119.883 2.35 +QBE C8 C9 N1 119.524 3.00 +QBE C8 C9 C6 121.102 1.50 +QBE N1 C9 C6 119.374 3.00 loop_ _chem_comp_tor.comp_id @@ -240,34 +295,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QBE const_38 N4 C11 C12 C19 180.000 10.0 2 -QBE const_sp2_sp2_1 N2 C11 N4 C14 0.000 5.0 2 -QBE sp2_sp2_30 C1 C2 N H9 0.000 5.0 2 -QBE sp2_sp2_26 N2 C10 N1 H13 180.000 5.0 2 -QBE sp2_sp2_22 C6 C9 N1 H13 180.000 5.0 2 -QBE sp2_sp3_14 N C3 C4 C5 120.000 10.0 6 -QBE const_11 C19 C12 C13 N3 180.000 10.0 2 -QBE const_sp2_sp2_7 C12 C13 N3 N4 0.000 5.0 2 -QBE const_sp2_sp2_6 C13 N3 N4 C14 180.000 5.0 2 -QBE sp2_sp2_4 N5 C14 N4 N3 0.000 5.0 2 -QBE sp2_sp2_14 N1 C10 N2 C11 180.000 5.0 2 -QBE const_18 C2 C1 C7 H7 180.000 10.0 2 -QBE sp2_sp2_28 C12 C11 N2 C10 180.000 5.0 2 -QBE sp2_sp2_32 C6 C2 N H9 180.000 5.0 2 -QBE sp2_sp2_18 N4 C14 N5 H16 180.000 5.0 2 -QBE sp2_sp2_7 N5 C14 C18 C10 180.000 5.0 2 -QBE sp2_sp3_5 H16 N5 C15 C16 -60.000 10.0 6 -QBE sp3_sp3_25 H17 C15 C17 C16 -60.000 10.0 3 -QBE sp3_sp3_1 N5 C15 C16 C17 60.000 10.0 3 -QBE sp2_sp2_11 N1 C10 C18 C14 180.000 5.0 2 -QBE sp2_sp3_17 O C3 C4 C5 -60.000 10.0 6 -QBE sp2_sp2_36 O C3 N H9 180.000 5.0 2 -QBE sp3_sp3_31 H1 C4 C5 H3 60.000 10.0 3 -QBE const_32 H6 C6 C9 N1 0.000 10.0 2 -QBE const_21 C1 C7 C8 C9 0.000 10.0 2 -QBE const_23 H7 C7 C8 C9 180.000 10.0 2 -QBE const_28 H8 C8 C9 N1 0.000 10.0 2 -QBE sp2_sp3_10 C2 C1 C H10 -30.000 10.0 6 +QBE const_0 N4 C11 C12 C19 180.000 0.0 1 +QBE const_1 N2 C11 N4 C14 0.000 0.0 1 +QBE sp2_sp2_1 C12 C11 N2 C10 180.000 5.0 1 +QBE sp2_sp2_2 C18 C10 N1 H13 0.000 5.0 2 +QBE sp2_sp2_3 C8 C9 N1 H13 0.000 5.0 2 +QBE const_2 C19 C12 C13 N3 180.000 0.0 1 +QBE const_3 C12 C13 N3 N4 0.000 0.0 1 +QBE const_4 C13 N3 N4 C14 180.000 0.0 1 +QBE sp2_sp2_4 N5 C14 N4 N3 0.000 5.0 1 +QBE sp2_sp2_5 N1 C10 N2 C11 180.000 5.0 1 +QBE const_5 C C1 C2 N 0.000 0.0 1 +QBE const_6 N C2 C6 H6 0.000 0.0 1 +QBE sp2_sp2_6 C1 C2 N H9 0.000 5.0 2 +QBE sp2_sp2_7 C18 C14 N5 H16 0.000 5.0 2 +QBE sp2_sp2_8 N5 C14 C18 C10 180.000 5.0 1 +QBE sp2_sp3_1 C14 N5 C15 H17 -120.000 20.0 6 +QBE sp3_sp3_1 N5 C15 C17 H18 180.000 10.0 3 +QBE sp3_sp3_2 N5 C15 C16 C17 60.000 10.0 3 +QBE sp2_sp2_9 N1 C10 C18 C14 180.000 5.0 1 +QBE sp2_sp3_2 N C3 C4 C5 120.000 20.0 6 +QBE sp2_sp2_10 C4 C3 N H9 0.000 5.0 2 +QBE sp3_sp3_3 C3 C4 C5 H4 -60.000 10.0 3 +QBE const_7 C2 C6 C9 N1 180.000 0.0 1 +QBE const_8 C C1 C7 C8 180.000 0.0 1 +QBE const_9 C1 C7 C8 C9 0.000 0.0 1 +QBE const_10 C7 C8 C9 N1 180.000 0.0 1 +QBE sp2_sp3_3 C7 C1 C H11 -90.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -284,48 +338,81 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -QBE plan-1 C10 0.020 QBE plan-1 C11 0.020 QBE plan-1 C12 0.020 QBE plan-1 C13 0.020 QBE plan-1 C14 0.020 -QBE plan-1 C18 0.020 QBE plan-1 C19 0.020 QBE plan-1 H15 0.020 -QBE plan-1 H22 0.020 -QBE plan-1 N1 0.020 -QBE plan-1 N2 0.020 -QBE plan-1 N3 0.020 -QBE plan-1 N4 0.020 -QBE plan-1 N5 0.020 -QBE plan-2 C 0.020 -QBE plan-2 C1 0.020 -QBE plan-2 C2 0.020 -QBE plan-2 C6 0.020 -QBE plan-2 C7 0.020 -QBE plan-2 C8 0.020 -QBE plan-2 C9 0.020 -QBE plan-2 H6 0.020 -QBE plan-2 H7 0.020 -QBE plan-2 H8 0.020 -QBE plan-2 N 0.020 -QBE plan-2 N1 0.020 -QBE plan-3 C3 0.020 -QBE plan-3 C4 0.020 -QBE plan-3 N 0.020 -QBE plan-3 O 0.020 -QBE plan-4 C2 0.020 -QBE plan-4 C3 0.020 -QBE plan-4 H9 0.020 -QBE plan-4 N 0.020 +QBE plan-1 N2 0.020 +QBE plan-1 N3 0.020 +QBE plan-1 N4 0.020 +QBE plan-2 C 0.020 +QBE plan-2 C1 0.020 +QBE plan-2 C2 0.020 +QBE plan-2 C6 0.020 +QBE plan-2 C7 0.020 +QBE plan-2 C8 0.020 +QBE plan-2 C9 0.020 +QBE plan-2 H6 0.020 +QBE plan-2 H7 0.020 +QBE plan-2 H8 0.020 +QBE plan-2 N 0.020 +QBE plan-2 N1 0.020 +QBE plan-3 C3 0.020 +QBE plan-3 C4 0.020 +QBE plan-3 N 0.020 +QBE plan-3 O 0.020 +QBE plan-4 C2 0.020 +QBE plan-4 C3 0.020 +QBE plan-4 H9 0.020 +QBE plan-4 N 0.020 QBE plan-5 C10 0.020 -QBE plan-5 C9 0.020 +QBE plan-5 C9 0.020 QBE plan-5 H13 0.020 -QBE plan-5 N1 0.020 +QBE plan-5 N1 0.020 QBE plan-6 C14 0.020 -QBE plan-6 C15 0.020 -QBE plan-6 H16 0.020 -QBE plan-6 N5 0.020 +QBE plan-6 C18 0.020 +QBE plan-6 N4 0.020 +QBE plan-6 N5 0.020 +QBE plan-7 C14 0.020 +QBE plan-7 C15 0.020 +QBE plan-7 H16 0.020 +QBE plan-7 N5 0.020 +QBE plan-8 C10 0.020 +QBE plan-8 C14 0.020 +QBE plan-8 C18 0.020 +QBE plan-8 H22 0.020 +QBE plan-9 C10 0.020 +QBE plan-9 C18 0.020 +QBE plan-9 N1 0.020 +QBE plan-9 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QBE ring-1 C11 YES +QBE ring-1 C12 YES +QBE ring-1 C13 YES +QBE ring-1 N3 YES +QBE ring-1 N4 YES +QBE ring-2 C11 NO +QBE ring-2 N4 NO +QBE ring-2 N2 NO +QBE ring-2 C14 NO +QBE ring-2 C18 NO +QBE ring-2 C10 NO +QBE ring-3 C2 YES +QBE ring-3 C6 YES +QBE ring-3 C7 YES +QBE ring-3 C8 YES +QBE ring-3 C1 YES +QBE ring-3 C9 YES +QBE ring-4 C15 NO +QBE ring-4 C17 NO +QBE ring-4 C16 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -333,19 +420,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -QBE InChI InChI 1.03 InChI=1S/C20H21N7O/c1-3-19(28)25-16-8-15(5-4-12(16)2)23-17-9-18(24-14-6-7-14)27-20(26-17)13(10-21)11-22-27/h4-5,8-9,11,14,24H,3,6-7H2,1-2H3,(H,23,26)(H,25,28) -QBE InChIKey InChI 1.03 YKDZIFFKQUNVHH-UHFFFAOYSA-N -QBE SMILES_CANONICAL CACTVS 3.385 CCC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1C -QBE SMILES CACTVS 3.385 CCC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1C -QBE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CCC(=O)Nc1cc(ccc1C)Nc2cc(n3c(n2)c(cn3)C#N)NC4CC4 -QBE SMILES "OpenEye OEToolkits" 2.0.7 CCC(=O)Nc1cc(ccc1C)Nc2cc(n3c(n2)c(cn3)C#N)NC4CC4 +QBE InChI InChI 1.03 "InChI=1S/C20H21N7O/c1-3-19(28)25-16-8-15(5-4-12(16)2)23-17-9-18(24-14-6-7-14)27-20(26-17)13(10-21)11-22-27/h4-5,8-9,11,14,24H,3,6-7H2,1-2H3,(H,23,26)(H,25,28)" +QBE InChIKey InChI 1.03 YKDZIFFKQUNVHH-UHFFFAOYSA-N +QBE SMILES_CANONICAL CACTVS 3.385 "CCC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1C" +QBE SMILES CACTVS 3.385 "CCC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1C" +QBE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1cc(ccc1C)Nc2cc(n3c(n2)c(cn3)C#N)NC4CC4" +QBE SMILES "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1cc(ccc1C)Nc2cc(n3c(n2)c(cn3)C#N)NC4CC4" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -QBE acedrg 243 "dictionary generator" -QBE acedrg_database 11 "data source" -QBE rdkit 2017.03.2 "Chemoinformatics tool" -QBE refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QBE acedrg 326 "dictionary generator" +QBE acedrg_database 12 "data source" +QBE rdkit 2023.03.3 "Chemoinformatics tool" +QBE servalcat 0.4.120 'optimization tool' diff --git a/q/QEJ.cif b/q/QEJ.cif index 763254785..59fc8f9f4 100644 --- a/q/QEJ.cif +++ b/q/QEJ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,59 +7,81 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -QEJ QEJ (2S)-pyrrolidine-2-carbonitrile NON-POLYMER 15 7 . -# +QEJ QEJ "(2S)-pyrrolidine-2-carbonitrile" NON-POLYMER 15 7 . + data_comp_QEJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QEJ C1 C CSP 0 37.253 39.098 81.965 -QEJ N2 N NSP 0 36.200 39.530 82.122 -QEJ CA C CH1 0 38.623 38.601 81.768 -QEJ CB C CH2 0 38.788 37.853 80.449 -QEJ CG C CH2 0 38.567 36.411 80.842 -QEJ CD C CH2 0 39.198 36.303 82.220 -QEJ N N NT1 0 39.025 37.636 82.804 -QEJ HA H H 0 39.228 39.386 81.769 -QEJ HB2 H H 0 38.122 38.144 79.787 -QEJ HB3 H H 0 39.689 37.983 80.078 -QEJ HG2 H H 0 39.004 35.804 80.209 -QEJ HG3 H H 0 37.611 36.200 80.878 -QEJ HD2 H H 0 40.153 36.071 82.153 -QEJ HD3 H H 0 38.743 35.620 82.765 -QEJ H H H 0 39.789 37.827 83.218 +QEJ C1 C C CSP 0 37.301 39.110 81.977 +QEJ N2 N2 N NSP 0 36.248 39.505 82.147 +QEJ CA CA C CH1 0 38.675 38.595 81.754 +QEJ CB CB C CH2 0 38.766 37.826 80.434 +QEJ CG CG C CH2 0 38.639 36.383 80.850 +QEJ CD CD C CH2 0 39.266 36.313 82.206 +QEJ N N N N31 0 39.054 37.634 82.804 +QEJ HA HA H H 0 39.294 39.351 81.740 +QEJ HB2 HB2 H H 0 39.623 37.988 79.992 +QEJ HB3 HB3 H H 0 38.044 38.078 79.824 +QEJ HG2 HG2 H H 0 39.110 35.799 80.221 +QEJ HG3 HG3 H H 0 37.699 36.112 80.888 +QEJ HD2 HD2 H H 0 40.214 36.117 82.136 +QEJ HD3 HD3 H H 0 38.846 35.623 82.742 +QEJ H H H H 0 38.511 37.591 83.497 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QEJ C1 C(C[5]C[5]N[5]H)(N) +QEJ N2 N(CC[5]) +QEJ CA C[5](C[5]C[5]HH)(N[5]C[5]H)(CN)(H){4|H<1>} +QEJ CB C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{3|H<1>} +QEJ CG C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<2>,2|H<1>} +QEJ CD C[5](C[5]C[5]HH)(N[5]C[5]H)(H)2{1|C<2>,3|H<1>} +QEJ N N[5](C[5]C[5]CH)(C[5]C[5]HH)(H){4|H<1>} +QEJ HA H(C[5]C[5]N[5]C) +QEJ HB2 H(C[5]C[5]2H) +QEJ HB3 H(C[5]C[5]2H) +QEJ HG2 H(C[5]C[5]2H) +QEJ HG3 H(C[5]C[5]2H) +QEJ HD2 H(C[5]C[5]N[5]H) +QEJ HD3 H(C[5]C[5]N[5]H) +QEJ H H(N[5]C[5]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -QEJ C1 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -QEJ C1 CA SINGLE n 1.470 0.0108 1.470 0.0108 -QEJ CA CB SINGLE n 1.523 0.0107 1.523 0.0107 -QEJ CA N SINGLE n 1.468 0.0152 1.468 0.0152 -QEJ CB CG SINGLE n 1.511 0.0200 1.511 0.0200 -QEJ CG CD SINGLE n 1.522 0.0136 1.522 0.0136 -QEJ CD N SINGLE n 1.466 0.0119 1.466 0.0119 -QEJ CA HA SINGLE n 1.089 0.0100 0.991 0.0142 -QEJ CB HB2 SINGLE n 1.089 0.0100 0.983 0.0137 -QEJ CB HB3 SINGLE n 1.089 0.0100 0.983 0.0137 -QEJ CG HG2 SINGLE n 1.089 0.0100 0.980 0.0169 -QEJ CG HG3 SINGLE n 1.089 0.0100 0.980 0.0169 -QEJ CD HD2 SINGLE n 1.089 0.0100 0.985 0.0100 -QEJ CD HD3 SINGLE n 1.089 0.0100 0.985 0.0100 -QEJ N H SINGLE n 1.036 0.0160 0.890 0.0200 +QEJ C1 N2 TRIPLE n 1.137 0.0100 1.137 0.0100 +QEJ C1 CA SINGLE n 1.482 0.0100 1.482 0.0100 +QEJ CA CB SINGLE n 1.525 0.0127 1.525 0.0127 +QEJ CA N SINGLE n 1.465 0.0161 1.465 0.0161 +QEJ CB CG SINGLE n 1.502 0.0200 1.502 0.0200 +QEJ CG CD SINGLE n 1.497 0.0200 1.497 0.0200 +QEJ CD N SINGLE n 1.466 0.0183 1.466 0.0183 +QEJ CA HA SINGLE n 1.092 0.0100 0.977 0.0100 +QEJ CB HB2 SINGLE n 1.092 0.0100 0.978 0.0165 +QEJ CB HB3 SINGLE n 1.092 0.0100 0.978 0.0165 +QEJ CG HG2 SINGLE n 1.092 0.0100 0.979 0.0200 +QEJ CG HG3 SINGLE n 1.092 0.0100 0.979 0.0200 +QEJ CD HD2 SINGLE n 1.092 0.0100 0.970 0.0200 +QEJ CD HD3 SINGLE n 1.092 0.0100 0.970 0.0200 +QEJ N H SINGLE n 1.018 0.0520 0.879 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -68,34 +89,35 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QEJ N2 C1 CA 177.846 1.50 -QEJ C1 CA CB 111.690 2.21 -QEJ C1 CA N 112.395 3.00 -QEJ C1 CA HA 107.056 3.00 -QEJ CB CA N 103.104 2.01 -QEJ CB CA HA 108.819 1.50 -QEJ N CA HA 110.535 1.50 -QEJ CA CB CG 102.527 1.50 -QEJ CA CB HB2 111.011 1.50 -QEJ CA CB HB3 111.011 1.50 -QEJ CG CB HB2 110.886 1.50 -QEJ CG CB HB3 110.886 1.50 -QEJ HB2 CB HB3 108.922 1.50 -QEJ CB CG CD 104.503 1.95 -QEJ CB CG HG2 110.864 1.50 -QEJ CB CG HG3 110.864 1.50 -QEJ CD CG HG2 110.804 1.50 -QEJ CD CG HG3 110.804 1.50 -QEJ HG2 CG HG3 108.899 1.50 -QEJ CG CD N 105.071 2.33 -QEJ CG CD HD2 110.867 1.50 -QEJ CG CD HD3 110.867 1.50 -QEJ N CD HD2 110.738 1.50 -QEJ N CD HD3 110.738 1.50 -QEJ HD2 CD HD3 108.731 1.50 -QEJ CA N CD 109.056 3.00 -QEJ CA N H 114.884 3.00 -QEJ CD N H 106.136 2.25 +QEJ N2 C1 CA 180.000 3.00 +QEJ C1 CA CB 110.522 1.50 +QEJ C1 CA N 110.487 1.50 +QEJ C1 CA HA 108.013 3.00 +QEJ CB CA N 103.539 3.00 +QEJ CB CA HA 109.651 1.50 +QEJ N CA HA 110.462 1.67 +QEJ CA CB CG 102.741 1.50 +QEJ CA CB HB2 111.005 1.50 +QEJ CA CB HB3 111.005 1.50 +QEJ CG CB HB2 110.891 1.59 +QEJ CG CB HB3 110.891 1.59 +QEJ HB2 CB HB3 108.880 2.25 +QEJ CB CG CD 104.486 3.00 +QEJ CB CG HG2 110.897 1.50 +QEJ CB CG HG3 110.897 1.50 +QEJ CD CG HG2 110.795 1.50 +QEJ CD CG HG3 110.795 1.50 +QEJ HG2 CG HG3 108.871 1.50 +QEJ CG CD N 105.453 3.00 +QEJ CG CD HD2 110.755 1.50 +QEJ CG CD HD3 110.755 1.50 +QEJ N CD HD2 110.682 1.50 +QEJ N CD HD3 110.682 1.50 +QEJ HD2 CD HD3 108.734 1.82 +QEJ CA N CD 108.354 3.00 +QEJ CA N H 114.363 3.00 +QEJ CD N H 111.803 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -106,11 +128,12 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QEJ sp3_sp3_4 C1 CA CB CG -60.000 10.0 3 -QEJ sp3_sp3_36 C1 CA N CD 60.000 10.0 3 -QEJ sp3_sp3_10 CA CB CG CD -60.000 10.0 3 -QEJ sp3_sp3_19 N CD CG CB 60.000 10.0 3 -QEJ sp3_sp3_28 CG CD N CA -60.000 10.0 3 +QEJ sp3_sp3_1 C1 CA CB CG -60.000 10.0 3 +QEJ sp3_sp3_2 C1 CA N CD 60.000 10.0 3 +QEJ sp3_sp3_3 CA CB CG CD -60.000 10.0 3 +QEJ sp3_sp3_4 N CD CG CB 60.000 10.0 3 +QEJ sp3_sp3_5 CG CD N CA -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -119,27 +142,40 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -QEJ chir_1 CA N C1 CB positive -QEJ chir_2 N CA CD H both +QEJ chir_1 CA N C1 CB positive +QEJ chir_2 N CA CD H both + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QEJ ring-1 CA NO +QEJ ring-1 CB NO +QEJ ring-1 CG NO +QEJ ring-1 CD NO +QEJ ring-1 N NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -QEJ SMILES ACDLabs 12.01 N#CC1NCCC1 -QEJ InChI InChI 1.03 InChI=1S/C5H8N2/c6-4-5-2-1-3-7-5/h5,7H,1-3H2/t5-/m0/s1 -QEJ InChIKey InChI 1.03 ALSCEGDXFJIYES-YFKPBYRVSA-N -QEJ SMILES_CANONICAL CACTVS 3.385 N#C[C@@H]1CCCN1 -QEJ SMILES CACTVS 3.385 N#C[CH]1CCCN1 -QEJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 C1C[C@H](NC1)C#N -QEJ SMILES "OpenEye OEToolkits" 1.9.2 C1CC(NC1)C#N +QEJ SMILES ACDLabs 12.01 N#CC1NCCC1 +QEJ InChI InChI 1.03 InChI=1S/C5H8N2/c6-4-5-2-1-3-7-5/h5,7H,1-3H2/t5-/m0/s1 +QEJ InChIKey InChI 1.03 ALSCEGDXFJIYES-YFKPBYRVSA-N +QEJ SMILES_CANONICAL CACTVS 3.385 "N#C[C@@H]1CCCN1" +QEJ SMILES CACTVS 3.385 "N#C[CH]1CCCN1" +QEJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1C[C@H](NC1)C#N" +QEJ SMILES "OpenEye OEToolkits" 1.9.2 "C1CC(NC1)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -QEJ acedrg 243 "dictionary generator" -QEJ acedrg_database 11 "data source" -QEJ rdkit 2017.03.2 "Chemoinformatics tool" -QEJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QEJ acedrg 326 "dictionary generator" +QEJ acedrg_database 12 "data source" +QEJ rdkit 2023.03.3 "Chemoinformatics tool" +QEJ servalcat 0.4.120 'optimization tool' diff --git a/q/QKM.cif b/q/QKM.cif index 4af89c23b..467bdbc2b 100644 --- a/q/QKM.cif +++ b/q/QKM.cif @@ -7,128 +7,182 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -QKM QKM 4-{2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrile NON-POLYMER 48 31 . +QKM QKM "4-{2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrile" NON-POLYMER 48 31 . data_comp_QKM loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QKM CD1 C CH3 0 -20.253 25.704 -19.504 -QKM CE1 C CH1 0 -19.363 26.136 -18.333 -QKM C3 C CR5 0 -17.924 25.923 -18.692 -QKM N N NRD5 0 -17.098 25.221 -17.990 -QKM CA C CR5 0 -15.801 25.164 -18.522 -QKM C C CR15 0 -15.693 25.874 -19.703 -QKM S1 S S2 0 -17.175 26.549 -20.051 -QKM CB C CR6 0 -14.788 24.387 -17.794 -QKM C7 C CR16 0 -13.903 23.556 -18.481 -QKM C8 C CR16 0 -12.944 22.820 -17.804 -QKM C9 C CR6 0 -12.856 22.906 -16.419 -QKM C10 C CR16 0 -13.729 23.730 -15.719 -QKM C11 C CR16 0 -14.685 24.463 -16.404 -QKM C12 C CSP 0 -11.859 22.143 -15.711 -QKM N2 N NSP 0 -11.131 21.455 -15.144 -QKM CZ C CT 0 -19.629 27.602 -17.848 -QKM C14 C CH2 0 -18.869 27.858 -16.526 -QKM N3 N NR5 0 -19.280 29.077 -15.839 -QKM C15 C CR15 0 -18.997 30.346 -16.138 -QKM N4 N NRD5 0 -19.557 31.160 -15.269 -QKM C16 C CR15 0 -20.189 30.317 -14.433 -QKM N5 N NRD5 0 -20.060 29.041 -14.723 -QKM CE2 C CR6 0 -21.135 27.873 -17.661 -QKM CD2 C CR6 0 -21.925 27.174 -16.750 -QKM C19 C CR16 0 -23.269 27.411 -16.578 -QKM C20 C CR16 0 -23.889 28.387 -17.337 -QKM C21 C CR6 0 -23.129 29.084 -18.237 -QKM C22 C CR16 0 -21.783 28.857 -18.419 -QKM F1 F F 0 -23.731 30.044 -18.987 -QKM F2 F F 0 -21.376 26.206 -15.977 -QKM OH O OH1 0 -19.047 28.530 -18.766 -QKM H1 H H 0 -20.334 26.430 -20.146 -QKM H2 H H 0 -21.136 25.467 -19.171 -QKM H3 H H 0 -19.861 24.929 -19.944 -QKM H4 H H 0 -19.577 25.524 -17.583 -QKM H5 H H 0 -14.938 25.991 -20.254 -QKM H6 H H 0 -13.960 23.495 -19.418 -QKM H7 H H 0 -12.357 22.265 -18.285 -QKM H8 H H 0 -13.675 23.794 -14.782 -QKM H9 H H 0 -15.273 25.019 -15.925 -QKM H10 H H 0 -17.913 27.937 -16.716 -QKM H11 H H 0 -19.005 27.107 -15.920 -QKM H12 H H 0 -18.472 30.611 -16.868 -QKM H13 H H 0 -20.687 30.615 -13.696 -QKM H14 H H 0 -23.759 26.917 -15.954 -QKM H15 H H 0 -24.815 28.569 -17.237 -QKM H16 H H 0 -21.292 29.371 -19.062 -QKM H17 H H 0 -19.230 28.351 -19.573 +QKM CD1 C1 C CH3 0 -20.519 25.551 -19.393 +QKM CE1 C2 C CH1 0 -19.506 26.017 -18.329 +QKM C3 C3 C CR5 0 -18.106 25.711 -18.776 +QKM N N1 N N20 0 -17.206 25.091 -18.031 +QKM CA C4 C CR5 0 -15.972 24.934 -18.662 +QKM C C5 C CR15 0 -15.928 25.473 -19.913 +QKM S1 S1 S S2 0 -17.436 26.158 -20.300 +QKM CB C6 C CR6 0 -14.868 24.257 -17.935 +QKM C7 C7 C CR16 0 -13.578 24.170 -18.476 +QKM C8 C8 C CR16 0 -12.554 23.542 -17.793 +QKM C9 C9 C CR6 0 -12.793 22.979 -16.550 +QKM C10 C10 C CR16 0 -14.060 23.049 -15.992 +QKM C11 C11 C CR16 0 -15.081 23.679 -16.676 +QKM C12 C12 C CSP 0 -11.727 22.323 -15.838 +QKM N2 N2 N NSP 0 -10.881 21.803 -15.272 +QKM CZ C13 C CT 0 -19.719 27.509 -17.859 +QKM C14 C14 C CH2 0 -18.713 27.924 -16.749 +QKM N3 N3 N NH0 0 -18.945 29.246 -16.180 +QKM C15 C15 C CR15 0 -18.501 30.434 -16.600 +QKM N4 N4 N N20 0 -18.919 31.391 -15.798 +QKM C16 C16 C CR15 0 -19.621 30.717 -14.869 +QKM N5 N5 N N20 0 -19.665 29.415 -15.041 +QKM CE2 C17 C CR6 0 -21.170 27.797 -17.401 +QKM CD2 C18 C CR6 0 -21.782 27.158 -16.287 +QKM C19 C19 C CR16 0 -23.071 27.416 -15.881 +QKM C20 C20 C CR16 0 -23.827 28.336 -16.577 +QKM C21 C21 C CR6 0 -23.261 28.964 -17.655 +QKM C22 C22 C CR16 0 -21.976 28.728 -18.085 +QKM F1 F1 F F 0 -24.008 29.868 -18.338 +QKM F2 F2 F F 0 -21.090 26.240 -15.555 +QKM OH O1 O OH1 0 -19.295 28.261 -19.008 +QKM H1 H1 H H 0 -21.408 25.507 -19.005 +QKM H2 H2 H H 0 -20.269 24.668 -19.717 +QKM H3 H3 H H 0 -20.522 26.176 -20.137 +QKM H4 H4 H H 0 -19.676 25.451 -17.532 +QKM H5 H5 H H 0 -15.200 25.472 -20.494 +QKM H6 H6 H H 0 -13.401 24.546 -19.311 +QKM H7 H7 H H 0 -11.695 23.498 -18.179 +QKM H8 H8 H H 0 -14.229 22.668 -15.146 +QKM H9 H9 H H 0 -15.929 23.717 -16.287 +QKM H10 H10 H H 0 -17.792 27.918 -17.122 +QKM H11 H11 H H 0 -18.741 27.263 -16.007 +QKM H12 H12 H H 0 -17.977 30.562 -17.370 +QKM H13 H13 H H 0 -20.048 31.146 -14.146 +QKM H14 H14 H H 0 -23.432 26.968 -15.136 +QKM H15 H15 H H 0 -24.717 28.529 -16.317 +QKM H16 H16 H H 0 -21.631 29.189 -18.838 +QKM H17 H17 H H 0 -19.319 29.098 -18.926 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QKM CD1 C(CC[5a]CH)(H)3 +QKM CE1 C(C[5a]N[5a]S[5a])(CC[6a]CO)(CH3)(H) +QKM C3 C[5a](N[5a]C[5a])(S[5a]C[5a])(CCCH){1|C<3>,1|H<1>} +QKM N N[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C){1|H<1>,2|C<3>} +QKM CA C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>} +QKM C C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|C<4>,2|C<3>} +QKM S1 S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>} +QKM CB C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|S<2>,2|C<3>,3|H<1>} +QKM C7 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<2>,2|C<3>} +QKM C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +QKM C9 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +QKM C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +QKM C11 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<2>,2|C<3>} +QKM C12 C(C[6a]C[6a]2)(N) +QKM N2 N(CC[6a]) +QKM CZ C(C[6a]C[6a]2)(CC[5a]CH)(CN[5a]HH)(OH) +QKM C14 C(N[5a]C[5a]N[5a])(CC[6a]CO)(H)2 +QKM N3 N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|H<1>} +QKM C15 C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H){1|H<1>} +QKM N4 N[5a](C[5a]N[5a]H)2{1|C<4>} +QKM C16 C[5a](N[5a]C[5a])(N[5a]N[5a])(H){1|C<4>,1|H<1>} +QKM N5 N[5a](C[5a]N[5a]H)(N[5a]C[5a]C){1|H<1>} +QKM CE2 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCCO){1|C<3>,1|F<1>,1|H<1>} +QKM CD2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|C<3>,2|H<1>} +QKM C19 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|F<1>} +QKM C20 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|H<1>} +QKM C21 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|C<4>,1|H<1>} +QKM C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<3>,1|F<1>,1|H<1>} +QKM F1 F(C[6a]C[6a]2) +QKM F2 F(C[6a]C[6a]2) +QKM OH O(CC[6a]CC)(H) +QKM H1 H(CCHH) +QKM H2 H(CCHH) +QKM H3 H(CCHH) +QKM H4 H(CC[5a]CC) +QKM H5 H(C[5a]C[5a]S[5a]) +QKM H6 H(C[6a]C[6a]2) +QKM H7 H(C[6a]C[6a]2) +QKM H8 H(C[6a]C[6a]2) +QKM H9 H(C[6a]C[6a]2) +QKM H10 H(CN[5a]CH) +QKM H11 H(CN[5a]CH) +QKM H12 H(C[5a]N[5a]2) +QKM H13 H(C[5a]N[5a]2) +QKM H14 H(C[6a]C[6a]2) +QKM H15 H(C[6a]C[6a]2) +QKM H16 H(C[6a]C[6a]2) +QKM H17 H(OC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -QKM CD1 CE1 SINGLE n 1.526 0.0116 1.526 0.0116 -QKM C21 F1 SINGLE n 1.359 0.0106 1.359 0.0106 -QKM C S1 SINGLE y 1.695 0.0200 1.695 0.0200 -QKM C3 S1 SINGLE y 1.695 0.0200 1.695 0.0200 -QKM CZ OH SINGLE n 1.424 0.0121 1.424 0.0121 -QKM CA C DOUBLE y 1.371 0.0200 1.371 0.0200 -QKM C21 C22 DOUBLE y 1.374 0.0100 1.374 0.0100 -QKM CE2 C22 SINGLE y 1.392 0.0100 1.392 0.0100 -QKM C20 C21 SINGLE y 1.367 0.0100 1.367 0.0100 -QKM C7 C8 DOUBLE y 1.382 0.0100 1.382 0.0100 -QKM CB C7 SINGLE y 1.391 0.0100 1.391 0.0100 -QKM CE1 C3 SINGLE n 1.492 0.0130 1.492 0.0130 -QKM C3 N DOUBLE y 1.286 0.0100 1.286 0.0100 -QKM CE1 CZ SINGLE n 1.538 0.0164 1.538 0.0164 -QKM C8 C9 SINGLE y 1.386 0.0109 1.386 0.0109 -QKM N CA SINGLE y 1.391 0.0109 1.391 0.0109 -QKM CA CB SINGLE n 1.469 0.0100 1.469 0.0100 -QKM CZ CE2 SINGLE n 1.529 0.0100 1.529 0.0100 -QKM CZ C14 SINGLE n 1.541 0.0100 1.541 0.0100 -QKM CE2 CD2 DOUBLE y 1.383 0.0103 1.383 0.0103 -QKM CB C11 DOUBLE y 1.391 0.0100 1.391 0.0100 -QKM C19 C20 DOUBLE y 1.380 0.0108 1.380 0.0108 -QKM C9 C12 SINGLE n 1.441 0.0112 1.441 0.0112 -QKM C9 C10 DOUBLE y 1.386 0.0109 1.386 0.0109 -QKM CD2 C19 SINGLE y 1.371 0.0108 1.371 0.0108 -QKM CD2 F2 SINGLE n 1.354 0.0100 1.354 0.0100 -QKM N3 C15 SINGLE y 1.334 0.0100 1.334 0.0100 -QKM C15 N4 DOUBLE y 1.317 0.0100 1.317 0.0100 -QKM C14 N3 SINGLE n 1.456 0.0100 1.456 0.0100 -QKM C12 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -QKM C10 C11 SINGLE y 1.382 0.0100 1.382 0.0100 -QKM N3 N5 SINGLE y 1.361 0.0100 1.361 0.0100 -QKM N4 C16 SINGLE y 1.346 0.0118 1.346 0.0118 -QKM C16 N5 DOUBLE y 1.314 0.0100 1.314 0.0100 -QKM CD1 H1 SINGLE n 1.089 0.0100 0.973 0.0141 -QKM CD1 H2 SINGLE n 1.089 0.0100 0.973 0.0141 -QKM CD1 H3 SINGLE n 1.089 0.0100 0.973 0.0141 -QKM CE1 H4 SINGLE n 1.089 0.0100 0.993 0.0147 -QKM C H5 SINGLE n 1.082 0.0130 0.942 0.0200 -QKM C7 H6 SINGLE n 1.082 0.0130 0.941 0.0147 -QKM C8 H7 SINGLE n 1.082 0.0130 0.941 0.0168 -QKM C10 H8 SINGLE n 1.082 0.0130 0.941 0.0168 -QKM C11 H9 SINGLE n 1.082 0.0130 0.941 0.0147 -QKM C14 H10 SINGLE n 1.089 0.0100 0.977 0.0200 -QKM C14 H11 SINGLE n 1.089 0.0100 0.977 0.0200 -QKM C15 H12 SINGLE n 1.082 0.0130 0.937 0.0200 -QKM C16 H13 SINGLE n 1.082 0.0130 0.938 0.0200 -QKM C19 H14 SINGLE n 1.082 0.0130 0.935 0.0100 -QKM C20 H15 SINGLE n 1.082 0.0130 0.949 0.0200 -QKM C22 H16 SINGLE n 1.082 0.0130 0.961 0.0200 -QKM OH H17 SINGLE n 0.970 0.0120 0.848 0.0200 +QKM CD1 CE1 SINGLE n 1.525 0.0150 1.525 0.0150 +QKM C21 F1 SINGLE n 1.357 0.0196 1.357 0.0196 +QKM C S1 SINGLE y 1.706 0.0100 1.706 0.0100 +QKM C3 S1 SINGLE y 1.729 0.0107 1.729 0.0107 +QKM CZ OH SINGLE n 1.430 0.0100 1.430 0.0100 +QKM CA C DOUBLE y 1.355 0.0100 1.355 0.0100 +QKM C21 C22 DOUBLE y 1.376 0.0100 1.376 0.0100 +QKM CE2 C22 SINGLE y 1.400 0.0136 1.400 0.0136 +QKM C20 C21 SINGLE y 1.372 0.0100 1.372 0.0100 +QKM C7 C8 DOUBLE y 1.381 0.0100 1.381 0.0100 +QKM CB C7 SINGLE y 1.397 0.0100 1.397 0.0100 +QKM CE1 C3 SINGLE n 1.494 0.0100 1.494 0.0100 +QKM C3 N DOUBLE y 1.314 0.0200 1.314 0.0200 +QKM CE1 CZ SINGLE n 1.562 0.0100 1.562 0.0100 +QKM C8 C9 SINGLE y 1.388 0.0115 1.388 0.0115 +QKM N CA SINGLE y 1.385 0.0100 1.385 0.0100 +QKM CA CB SINGLE n 1.475 0.0100 1.475 0.0100 +QKM CZ CE2 SINGLE n 1.524 0.0119 1.524 0.0119 +QKM CZ C14 SINGLE n 1.541 0.0100 1.541 0.0100 +QKM CE2 CD2 DOUBLE y 1.398 0.0167 1.398 0.0167 +QKM CB C11 DOUBLE y 1.397 0.0100 1.397 0.0100 +QKM C19 C20 DOUBLE y 1.380 0.0126 1.380 0.0126 +QKM C9 C12 SINGLE n 1.440 0.0107 1.440 0.0107 +QKM C9 C10 DOUBLE y 1.388 0.0115 1.388 0.0115 +QKM CD2 C19 SINGLE y 1.375 0.0100 1.375 0.0100 +QKM CD2 F2 SINGLE n 1.363 0.0100 1.363 0.0100 +QKM N3 C15 SINGLE y 1.336 0.0100 1.336 0.0100 +QKM C15 N4 DOUBLE y 1.318 0.0100 1.318 0.0100 +QKM C14 N3 SINGLE n 1.455 0.0100 1.455 0.0100 +QKM C12 N2 TRIPLE n 1.143 0.0104 1.143 0.0104 +QKM C10 C11 SINGLE y 1.381 0.0100 1.381 0.0100 +QKM N3 N5 SINGLE y 1.356 0.0110 1.356 0.0110 +QKM N4 C16 SINGLE y 1.347 0.0119 1.347 0.0119 +QKM C16 N5 DOUBLE y 1.314 0.0100 1.314 0.0100 +QKM CD1 H1 SINGLE n 1.092 0.0100 0.972 0.0148 +QKM CD1 H2 SINGLE n 1.092 0.0100 0.972 0.0148 +QKM CD1 H3 SINGLE n 1.092 0.0100 0.972 0.0148 +QKM CE1 H4 SINGLE n 1.092 0.0100 0.993 0.0149 +QKM C H5 SINGLE n 1.085 0.0150 0.932 0.0113 +QKM C7 H6 SINGLE n 1.085 0.0150 0.934 0.0100 +QKM C8 H7 SINGLE n 1.085 0.0150 0.943 0.0163 +QKM C10 H8 SINGLE n 1.085 0.0150 0.943 0.0163 +QKM C11 H9 SINGLE n 1.085 0.0150 0.934 0.0100 +QKM C14 H10 SINGLE n 1.092 0.0100 0.994 0.0200 +QKM C14 H11 SINGLE n 1.092 0.0100 0.994 0.0200 +QKM C15 H12 SINGLE n 1.085 0.0150 0.940 0.0200 +QKM C16 H13 SINGLE n 1.085 0.0150 0.943 0.0200 +QKM C19 H14 SINGLE n 1.085 0.0150 0.942 0.0132 +QKM C20 H15 SINGLE n 1.085 0.0150 0.948 0.0200 +QKM C22 H16 SINGLE n 1.085 0.0150 0.951 0.0200 +QKM OH H17 SINGLE n 0.972 0.0180 0.840 0.0200 loop_ _chem_comp_angle.comp_id @@ -137,90 +191,90 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QKM CE1 CD1 H1 109.511 1.50 -QKM CE1 CD1 H2 109.511 1.50 -QKM CE1 CD1 H3 109.511 1.50 -QKM H1 CD1 H2 109.428 1.50 -QKM H1 CD1 H3 109.428 1.50 -QKM H2 CD1 H3 109.428 1.50 -QKM CD1 CE1 C3 110.490 1.50 -QKM CD1 CE1 CZ 111.094 2.85 -QKM CD1 CE1 H4 107.884 1.50 -QKM C3 CE1 CZ 110.747 2.16 -QKM C3 CE1 H4 109.366 1.50 -QKM CZ CE1 H4 109.155 1.50 -QKM S1 C3 CE1 124.837 3.00 -QKM S1 C3 N 108.194 3.00 -QKM CE1 C3 N 126.969 3.00 -QKM C3 N CA 107.301 1.65 -QKM C CA N 108.118 1.50 -QKM C CA CB 133.026 2.57 -QKM N CA CB 118.856 1.50 -QKM S1 C CA 108.194 3.00 -QKM S1 C H5 122.943 3.00 -QKM CA C H5 128.864 2.15 -QKM C S1 C3 108.194 3.00 -QKM C7 CB CA 120.788 1.50 -QKM C7 CB C11 118.423 1.50 -QKM CA CB C11 120.788 1.50 -QKM C8 C7 CB 120.855 1.50 -QKM C8 C7 H6 119.655 1.50 -QKM CB C7 H6 119.490 1.50 -QKM C7 C8 C9 119.895 1.50 -QKM C7 C8 H7 119.698 1.50 -QKM C9 C8 H7 120.407 1.50 -QKM C8 C9 C12 119.961 1.50 -QKM C8 C9 C10 120.078 1.50 -QKM C12 C9 C10 119.961 1.50 -QKM C9 C10 C11 119.895 1.50 -QKM C9 C10 H8 120.407 1.50 -QKM C11 C10 H8 119.698 1.50 -QKM CB C11 C10 120.855 1.50 -QKM CB C11 H9 119.490 1.50 -QKM C10 C11 H9 119.655 1.50 -QKM C9 C12 N2 177.968 1.50 -QKM OH CZ CE1 109.482 3.00 -QKM OH CZ CE2 109.518 2.08 -QKM OH CZ C14 107.300 1.87 -QKM CE1 CZ CE2 111.525 1.84 -QKM CE1 CZ C14 111.094 2.85 -QKM CE2 CZ C14 110.693 3.00 -QKM CZ C14 N3 112.870 1.50 -QKM CZ C14 H10 109.137 1.72 -QKM CZ C14 H11 109.137 1.72 -QKM N3 C14 H10 108.070 1.50 -QKM N3 C14 H11 108.070 1.50 -QKM H10 C14 H11 109.378 2.24 -QKM C15 N3 C14 129.182 1.50 -QKM C15 N3 N5 109.081 1.50 -QKM C14 N3 N5 121.736 1.50 -QKM N3 C15 N4 110.658 1.50 -QKM N3 C15 H12 124.106 1.54 -QKM N4 C15 H12 125.236 1.50 -QKM C15 N4 C16 103.416 1.50 -QKM N4 C16 N5 115.185 1.50 -QKM N4 C16 H13 122.544 1.50 -QKM N5 C16 H13 122.271 1.50 -QKM N3 N5 C16 101.659 1.50 -QKM C22 CE2 CZ 120.021 1.60 -QKM C22 CE2 CD2 117.458 1.50 -QKM CZ CE2 CD2 122.521 1.50 -QKM CE2 CD2 C19 123.051 1.50 -QKM CE2 CD2 F2 118.828 1.50 -QKM C19 CD2 F2 118.121 1.50 -QKM C20 C19 CD2 118.769 1.50 -QKM C20 C19 H14 120.651 1.50 -QKM CD2 C19 H14 120.581 1.50 -QKM C21 C20 C19 118.157 1.50 -QKM C21 C20 H15 120.924 1.50 -QKM C19 C20 H15 120.919 1.50 -QKM F1 C21 C22 118.370 1.50 -QKM F1 C21 C20 118.434 1.50 -QKM C22 C21 C20 123.195 1.50 -QKM C21 C22 CE2 119.370 1.50 -QKM C21 C22 H16 120.993 1.50 -QKM CE2 C22 H16 119.637 1.50 -QKM CZ OH H17 109.306 3.00 +QKM CE1 CD1 H1 109.511 1.50 +QKM CE1 CD1 H2 109.511 1.50 +QKM CE1 CD1 H3 109.511 1.50 +QKM H1 CD1 H2 109.414 2.25 +QKM H1 CD1 H3 109.414 2.25 +QKM H2 CD1 H3 109.414 2.25 +QKM CD1 CE1 C3 110.655 1.68 +QKM CD1 CE1 CZ 111.787 1.50 +QKM CD1 CE1 H4 107.477 1.97 +QKM C3 CE1 CZ 111.290 3.00 +QKM C3 CE1 H4 107.570 1.50 +QKM CZ CE1 H4 106.601 1.50 +QKM S1 C3 CE1 122.419 2.70 +QKM S1 C3 N 110.266 1.50 +QKM CE1 C3 N 127.315 3.00 +QKM C3 N CA 108.272 1.50 +QKM C CA N 111.633 1.50 +QKM C CA CB 127.712 1.50 +QKM N CA CB 120.655 1.50 +QKM S1 C CA 108.418 1.50 +QKM S1 C H5 125.087 3.00 +QKM CA C H5 126.495 1.50 +QKM C S1 C3 101.411 3.00 +QKM C7 CB CA 120.786 1.50 +QKM C7 CB C11 118.429 1.50 +QKM CA CB C11 120.786 1.50 +QKM C8 C7 CB 120.885 1.50 +QKM C8 C7 H6 119.609 1.50 +QKM CB C7 H6 119.506 1.50 +QKM C7 C8 C9 119.863 1.50 +QKM C7 C8 H7 119.776 1.50 +QKM C9 C8 H7 120.360 1.50 +QKM C8 C9 C12 119.962 1.50 +QKM C8 C9 C10 120.076 1.50 +QKM C12 C9 C10 119.962 1.50 +QKM C9 C10 C11 119.863 1.50 +QKM C9 C10 H8 120.360 1.50 +QKM C11 C10 H8 119.776 1.50 +QKM CB C11 C10 120.885 1.50 +QKM CB C11 H9 119.506 1.50 +QKM C10 C11 H9 119.609 1.50 +QKM C9 C12 N2 180.000 3.00 +QKM OH CZ CE1 108.602 3.00 +QKM OH CZ CE2 109.340 3.00 +QKM OH CZ C14 107.853 3.00 +QKM CE1 CZ CE2 110.576 2.56 +QKM CE1 CZ C14 110.837 3.00 +QKM CE2 CZ C14 109.961 3.00 +QKM CZ C14 N3 112.644 1.60 +QKM CZ C14 H10 109.246 3.00 +QKM CZ C14 H11 109.246 3.00 +QKM N3 C14 H10 108.235 1.50 +QKM N3 C14 H11 108.235 1.50 +QKM H10 C14 H11 109.063 3.00 +QKM C15 N3 C14 129.265 1.50 +QKM C15 N3 N5 109.098 1.50 +QKM C14 N3 N5 121.637 1.50 +QKM N3 C15 N4 110.596 1.50 +QKM N3 C15 H12 124.202 1.86 +QKM N4 C15 H12 125.202 1.50 +QKM C15 N4 C16 103.427 1.50 +QKM N4 C16 N5 115.107 1.50 +QKM N4 C16 H13 122.546 1.50 +QKM N5 C16 H13 122.348 1.50 +QKM N3 N5 C16 101.772 1.50 +QKM C22 CE2 CZ 120.206 2.71 +QKM C22 CE2 CD2 117.584 1.50 +QKM CZ CE2 CD2 122.210 1.50 +QKM CE2 CD2 C19 123.090 1.50 +QKM CE2 CD2 F2 118.890 1.50 +QKM C19 CD2 F2 118.020 1.50 +QKM C20 C19 CD2 118.500 1.50 +QKM C20 C19 H14 120.862 1.50 +QKM CD2 C19 H14 120.638 1.50 +QKM C21 C20 C19 118.197 1.50 +QKM C21 C20 H15 120.847 1.50 +QKM C19 C20 H15 120.955 1.50 +QKM F1 C21 C22 118.317 1.50 +QKM F1 C21 C20 118.434 1.50 +QKM C22 C21 C20 123.249 1.50 +QKM C21 C22 CE2 119.380 1.50 +QKM C21 C22 H16 120.966 1.50 +QKM CE2 C22 H16 119.654 1.50 +QKM CZ OH H17 109.460 3.00 loop_ _chem_comp_tor.comp_id @@ -232,37 +286,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QKM sp3_sp3_2 H1 CD1 CE1 CZ -60.000 10.0 3 -QKM const_14 C11 C10 C9 C12 180.000 10.0 2 -QKM other_tor_1 N2 C12 C9 C8 90.000 10.0 1 -QKM const_17 C9 C10 C11 CB 0.000 10.0 2 -QKM sp3_sp3_22 N3 C14 CZ OH 180.000 10.0 3 -QKM sp2_sp3_7 C22 CE2 CZ OH 150.000 10.0 6 -QKM sp3_sp3_10 CE1 CZ OH H17 180.000 10.0 3 -QKM sp2_sp3_14 C15 N3 C14 CZ -90.000 10.0 6 -QKM const_22 N4 C15 N3 C14 180.000 10.0 2 -QKM const_72 C14 N3 N5 C16 180.000 10.0 2 -QKM const_25 N3 C15 N4 C16 0.000 10.0 2 -QKM const_27 N5 C16 N4 C15 0.000 10.0 2 -QKM sp3_sp3_13 CD1 CE1 CZ OH 180.000 10.0 3 -QKM sp2_sp3_1 S1 C3 CE1 CD1 150.000 10.0 6 -QKM const_29 N4 C16 N5 N3 0.000 10.0 2 -QKM const_66 F2 CD2 CE2 CZ 0.000 10.0 2 -QKM const_32 C21 C22 CE2 CZ 180.000 10.0 2 -QKM const_48 C20 C19 CD2 F2 180.000 10.0 2 -QKM const_43 CD2 C19 C20 C21 0.000 10.0 2 -QKM const_40 C19 C20 C21 F1 180.000 10.0 2 -QKM const_37 F1 C21 C22 CE2 180.000 10.0 2 -QKM const_62 CE1 C3 N CA 180.000 10.0 2 -QKM const_52 CE1 C3 S1 C 180.000 10.0 2 -QKM const_59 C CA N C3 0.000 10.0 2 -QKM const_55 S1 C CA N 0.000 10.0 2 -QKM sp2_sp2_1 C CA CB C7 180.000 5.0 2 -QKM const_53 CA C S1 C3 0.000 10.0 2 -QKM const_67 C10 C11 CB C7 0.000 10.0 2 -QKM const_sp2_sp2_2 C8 C7 CB CA 180.000 5.0 2 -QKM const_sp2_sp2_5 CB C7 C8 C9 0.000 5.0 2 -QKM const_10 C7 C8 C9 C12 180.000 10.0 2 +QKM sp3_sp3_1 H1 CD1 CE1 CZ -60.000 10.0 3 +QKM const_0 C11 C10 C9 C12 180.000 0.0 1 +QKM const_1 C9 C10 C11 CB 0.000 0.0 1 +QKM sp3_sp3_2 N3 C14 CZ OH 180.000 10.0 3 +QKM sp2_sp3_1 C22 CE2 CZ OH 150.000 20.0 6 +QKM sp3_sp3_3 CE1 CZ OH H17 180.000 10.0 3 +QKM sp2_sp3_2 C15 N3 C14 CZ -90.000 20.0 6 +QKM const_2 N4 C15 N3 C14 180.000 0.0 1 +QKM const_3 C14 N3 N5 C16 180.000 0.0 1 +QKM const_4 N3 C15 N4 C16 0.000 0.0 1 +QKM const_5 N5 C16 N4 C15 0.000 0.0 1 +QKM sp3_sp3_4 CD1 CE1 CZ OH 180.000 10.0 3 +QKM sp2_sp3_3 S1 C3 CE1 CD1 150.000 20.0 6 +QKM const_6 N4 C16 N5 N3 0.000 0.0 1 +QKM const_7 F2 CD2 CE2 CZ 0.000 0.0 1 +QKM const_8 C21 C22 CE2 CZ 180.000 0.0 1 +QKM const_9 C20 C19 CD2 F2 180.000 0.0 1 +QKM const_10 CD2 C19 C20 C21 0.000 0.0 1 +QKM const_11 C19 C20 C21 F1 180.000 0.0 1 +QKM const_12 F1 C21 C22 CE2 180.000 0.0 1 +QKM const_13 CE1 C3 N CA 180.000 0.0 1 +QKM const_14 CE1 C3 S1 C 180.000 0.0 1 +QKM const_15 C CA N C3 0.000 0.0 1 +QKM const_16 S1 C CA N 0.000 0.0 1 +QKM sp2_sp2_1 C CA CB C7 180.000 5.0 2 +QKM const_17 CA C S1 C3 0.000 0.0 1 +QKM const_18 C10 C11 CB C7 0.000 0.0 1 +QKM const_19 C8 C7 CB CA 180.000 0.0 1 +QKM const_20 CB C7 C8 C9 0.000 0.0 1 +QKM const_21 C7 C8 C9 C12 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -272,8 +325,8 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -QKM chir_1 CE1 C3 CZ CD1 negative -QKM chir_2 CZ OH C14 CE2 negative +QKM chir_1 CE1 C3 CZ CD1 negative +QKM chir_2 CZ OH C14 CE2 negative loop_ _chem_comp_plane_atom.comp_id @@ -283,43 +336,71 @@ _chem_comp_plane_atom.dist_esd QKM plan-1 C10 0.020 QKM plan-1 C11 0.020 QKM plan-1 C12 0.020 -QKM plan-1 C7 0.020 -QKM plan-1 C8 0.020 -QKM plan-1 C9 0.020 -QKM plan-1 CA 0.020 -QKM plan-1 CB 0.020 -QKM plan-1 H6 0.020 -QKM plan-1 H7 0.020 -QKM plan-1 H8 0.020 -QKM plan-1 H9 0.020 +QKM plan-1 C7 0.020 +QKM plan-1 C8 0.020 +QKM plan-1 C9 0.020 +QKM plan-1 CA 0.020 +QKM plan-1 CB 0.020 +QKM plan-1 H6 0.020 +QKM plan-1 H7 0.020 +QKM plan-1 H8 0.020 +QKM plan-1 H9 0.020 QKM plan-2 C14 0.020 QKM plan-2 C15 0.020 QKM plan-2 C16 0.020 QKM plan-2 H12 0.020 QKM plan-2 H13 0.020 -QKM plan-2 N3 0.020 -QKM plan-2 N4 0.020 -QKM plan-2 N5 0.020 +QKM plan-2 N3 0.020 +QKM plan-2 N4 0.020 +QKM plan-2 N5 0.020 QKM plan-3 C19 0.020 QKM plan-3 C20 0.020 QKM plan-3 C21 0.020 QKM plan-3 C22 0.020 QKM plan-3 CD2 0.020 QKM plan-3 CE2 0.020 -QKM plan-3 CZ 0.020 -QKM plan-3 F1 0.020 -QKM plan-3 F2 0.020 +QKM plan-3 CZ 0.020 +QKM plan-3 F1 0.020 +QKM plan-3 F2 0.020 QKM plan-3 H14 0.020 QKM plan-3 H15 0.020 QKM plan-3 H16 0.020 -QKM plan-4 C 0.020 -QKM plan-4 C3 0.020 -QKM plan-4 CA 0.020 -QKM plan-4 CB 0.020 +QKM plan-4 C 0.020 +QKM plan-4 C3 0.020 +QKM plan-4 CA 0.020 +QKM plan-4 CB 0.020 QKM plan-4 CE1 0.020 -QKM plan-4 H5 0.020 -QKM plan-4 N 0.020 -QKM plan-4 S1 0.020 +QKM plan-4 H5 0.020 +QKM plan-4 N 0.020 +QKM plan-4 S1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QKM ring-1 CB YES +QKM ring-1 C7 YES +QKM ring-1 C8 YES +QKM ring-1 C9 YES +QKM ring-1 C10 YES +QKM ring-1 C11 YES +QKM ring-2 N3 YES +QKM ring-2 C15 YES +QKM ring-2 N4 YES +QKM ring-2 C16 YES +QKM ring-2 N5 YES +QKM ring-3 CE2 YES +QKM ring-3 CD2 YES +QKM ring-3 C19 YES +QKM ring-3 C20 YES +QKM ring-3 C21 YES +QKM ring-3 C22 YES +QKM ring-4 C3 YES +QKM ring-4 N YES +QKM ring-4 CA YES +QKM ring-4 C YES +QKM ring-4 S1 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -327,20 +408,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -QKM SMILES ACDLabs 12.01 CC(C(c1c(ccc(c1)F)F)(Cn2ncnc2)O)c4nc(c3ccc(cc3)C#N)cs4 -QKM InChI InChI 1.03 InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1 -QKM InChIKey InChI 1.03 DDFOUSQFMYRUQK-RCDICMHDSA-N -QKM SMILES_CANONICAL CACTVS 3.385 C[C@@H](c1scc(n1)c2ccc(cc2)C#N)[C@](O)(Cn3cncn3)c4cc(F)ccc4F -QKM SMILES CACTVS 3.385 C[CH](c1scc(n1)c2ccc(cc2)C#N)[C](O)(Cn3cncn3)c4cc(F)ccc4F -QKM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@@H](c1nc(cs1)c2ccc(cc2)C#N)[C@](Cn3cncn3)(c4cc(ccc4F)F)O -QKM SMILES "OpenEye OEToolkits" 2.0.7 CC(c1nc(cs1)c2ccc(cc2)C#N)C(Cn3cncn3)(c4cc(ccc4F)F)O +QKM SMILES ACDLabs 12.01 "CC(C(c1c(ccc(c1)F)F)(Cn2ncnc2)O)c4nc(c3ccc(cc3)C#N)cs4" +QKM InChI InChI 1.03 "InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1" +QKM InChIKey InChI 1.03 DDFOUSQFMYRUQK-RCDICMHDSA-N +QKM SMILES_CANONICAL CACTVS 3.385 "C[C@@H](c1scc(n1)c2ccc(cc2)C#N)[C@](O)(Cn3cncn3)c4cc(F)ccc4F" +QKM SMILES CACTVS 3.385 "C[CH](c1scc(n1)c2ccc(cc2)C#N)[C](O)(Cn3cncn3)c4cc(F)ccc4F" +QKM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1nc(cs1)c2ccc(cc2)C#N)[C@](Cn3cncn3)(c4cc(ccc4F)F)O" +QKM SMILES "OpenEye OEToolkits" 2.0.7 "CC(c1nc(cs1)c2ccc(cc2)C#N)C(Cn3cncn3)(c4cc(ccc4F)F)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -QKM acedrg 243 "dictionary generator" -QKM acedrg_database 11 "data source" -QKM rdkit 2017.03.2 "Chemoinformatics tool" -QKM refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QKM acedrg 326 "dictionary generator" +QKM acedrg_database 12 "data source" +QKM rdkit 2023.03.3 "Chemoinformatics tool" +QKM servalcat 0.4.120 'optimization tool' diff --git a/q/QL2.cif b/q/QL2.cif index 195023bcf..942ff4dd7 100644 --- a/q/QL2.cif +++ b/q/QL2.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,95 +7,134 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -QL2 QL2 6-[(3,5-difluorophenyl)amino]-9-ethyl-9H-purine-2-carbonitrile NON-POLYMER 32 22 . -# +QL2 QL2 "6-[(3,5-difluorophenyl)amino]-9-ethyl-9H-purine-2-carbonitrile" NON-POLYMER 32 22 . + data_comp_QL2 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QL2 N1 N NRD6 0 -5.396 -34.915 2.346 -QL2 C2 C CR6 0 -6.449 -34.109 2.137 -QL2 N2 N NSP 0 -5.985 -31.785 1.097 -QL2 N3 N NRD6 0 -7.720 -34.429 2.413 -QL2 C4 C CR56 0 -7.902 -35.657 2.933 -QL2 C5 C CR56 0 -6.892 -36.565 3.184 -QL2 C6 C CR6 0 -5.580 -36.155 2.868 -QL2 N6 N NH1 0 -4.534 -37.000 3.088 -QL2 N7 N NRD5 0 -7.422 -37.733 3.720 -QL2 C8 C CR15 0 -8.716 -37.495 3.772 -QL2 N9 N NT 0 -9.074 -36.258 3.312 -QL2 CAA C CH3 0 -11.092 -35.971 1.917 -QL2 FAE F F 0 -1.855 -36.690 -0.880 -QL2 FAF F F 0 0.126 -38.018 3.150 -QL2 CAI C CR16 0 -0.815 -37.359 1.109 -QL2 CAJ C CR16 0 -3.186 -36.836 1.046 -QL2 CAK C CR16 0 -2.166 -37.517 3.121 -QL2 CAL C CH2 0 -10.420 -35.687 3.234 -QL2 CAS C CSP 0 -6.194 -32.806 1.579 -QL2 CAT C CR6 0 -1.951 -36.965 0.443 -QL2 CAU C CR6 0 -0.965 -37.626 2.449 -QL2 CAV C CR6 0 -3.295 -37.113 2.409 -QL2 HN6 H H 0 -4.638 -37.563 3.758 -QL2 H8 H H 0 -9.349 -38.120 4.098 -QL2 HAA H H 0 -11.966 -35.544 1.900 -QL2 HAAA H H 0 -11.198 -36.932 1.807 -QL2 HAAB H H 0 -10.546 -35.620 1.192 -QL2 HAI H H 0 0.019 -37.440 0.672 -QL2 HAJ H H 0 -3.942 -36.561 0.553 -QL2 HAK H H 0 -2.229 -37.710 4.042 -QL2 HAL H H 0 -10.354 -34.714 3.364 -QL2 HALA H H 0 -10.961 -36.064 3.965 +QL2 N1 N1 N N20 0 -1.117 -0.813 -0.046 +QL2 C2 C2 C CR6 0 -0.917 -1.921 -0.774 +QL2 N2 N2 N NSP 0 -2.685 -3.791 -0.601 +QL2 N3 N3 N N20 0 0.119 -2.133 -1.578 +QL2 C4 C4 C CR56 0 1.005 -1.135 -1.632 +QL2 C5 C5 C CR56 0 0.904 0.049 -0.927 +QL2 C6 C6 C CR6 0 -0.223 0.197 -0.093 +QL2 N6 N6 N NH1 0 -0.374 1.349 0.625 +QL2 N7 N7 N N20 0 1.985 0.874 -1.203 +QL2 C8 C8 C CR15 0 2.699 0.175 -2.057 +QL2 N9 N9 N NH0 0 2.165 -1.049 -2.359 +QL2 CAA CAA C CH3 0 3.599 -3.047 -2.555 +QL2 FAE FAE F F 0 -1.934 4.396 3.912 +QL2 FAF FAF F F 0 -5.071 1.739 1.692 +QL2 CAI CAI C CR16 0 -3.548 3.094 2.835 +QL2 CAJ CAJ C CR16 0 -1.199 2.889 2.281 +QL2 CAK CAK C CR16 0 -2.806 1.523 1.148 +QL2 CAL CAL C CH2 0 2.714 -2.056 -3.269 +QL2 CAS CAS C CSP 0 -1.905 -2.965 -0.677 +QL2 CAT CAT C CR6 0 -2.233 3.442 2.999 +QL2 CAU CAU C CR6 0 -3.789 2.125 1.897 +QL2 CAV CAV C CR6 0 -1.475 1.880 1.359 +QL2 HN6 HN6 H H 0 0.356 1.856 0.616 +QL2 H8 H8 H H 0 3.511 0.485 -2.432 +QL2 HAA HAA H H 0 3.936 -3.699 -3.192 +QL2 HAAA HAAA H H 0 3.087 -3.502 -1.866 +QL2 HAAB HAAB H H 0 4.347 -2.579 -2.146 +QL2 HAI HAI H H 0 -4.242 3.495 3.335 +QL2 HAJ HAJ H H 0 -0.313 3.153 2.437 +QL2 HAK HAK H H 0 -3.024 0.864 0.519 +QL2 HAL HAL H H 0 3.233 -1.605 -3.969 +QL2 HALA HALA H H 0 1.975 -2.535 -3.700 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QL2 N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]C){1|C<3>,1|N<2>} +QL2 C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(CN){1|C<3>,2|N<3>} +QL2 N2 N(CC[6a]) +QL2 N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]C){1|C<4>,1|N<2>,2|C<3>} +QL2 C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<2>,1|H<1>,1|N<2>,1|N<3>} +QL2 C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +QL2 C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NC[6a]H){1|C<2>,1|C<3>,1|N<2>,1|N<3>} +QL2 N6 N(C[6a]C[5a,6a]N[6a])(C[6a]C[6a]2)(H) +QL2 N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +QL2 C8 C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>} +QL2 N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>} +QL2 CAA C(CN[5a]HH)(H)3 +QL2 FAE F(C[6a]C[6a]2) +QL2 FAF F(C[6a]C[6a]2) +QL2 CAI C[6a](C[6a]C[6a]F)2(H){1|C<3>,2|H<1>} +QL2 CAJ C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +QL2 CAK C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +QL2 CAL C(N[5a]C[5a,6a]C[5a])(CH3)(H)2 +QL2 CAS C(C[6a]N[6a]2)(N) +QL2 CAT C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|F<1>,1|N<3>} +QL2 CAU C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|F<1>,1|N<3>} +QL2 CAV C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,2|F<1>} +QL2 HN6 H(NC[6a]2) +QL2 H8 H(C[5a]N[5a]2) +QL2 HAA H(CCHH) +QL2 HAAA H(CCHH) +QL2 HAAB H(CCHH) +QL2 HAI H(C[6a]C[6a]2) +QL2 HAJ H(C[6a]C[6a]2) +QL2 HAK H(C[6a]C[6a]2) +QL2 HAL H(CN[5a]CH) +QL2 HALA H(CN[5a]CH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -QL2 N1 C2 DOUBLE y 1.331 0.0124 1.331 0.0124 -QL2 N1 C6 SINGLE y 1.341 0.0148 1.341 0.0148 -QL2 C2 N3 SINGLE y 1.331 0.0124 1.331 0.0124 -QL2 C2 CAS SINGLE n 1.440 0.0102 1.440 0.0102 -QL2 N2 CAS TRIPLE n 1.149 0.0200 1.149 0.0200 -QL2 N3 C4 DOUBLE y 1.344 0.0127 1.344 0.0127 -QL2 C4 C5 SINGLE y 1.383 0.0100 1.383 0.0100 -QL2 C4 N9 SINGLE y 1.384 0.0181 1.384 0.0181 -QL2 C5 C6 DOUBLE y 1.407 0.0100 1.407 0.0100 -QL2 C5 N7 SINGLE y 1.388 0.0100 1.388 0.0100 -QL2 C6 N6 SINGLE n 1.360 0.0100 1.360 0.0100 -QL2 N6 CAV SINGLE n 1.415 0.0100 1.415 0.0100 -QL2 N7 C8 DOUBLE y 1.313 0.0100 1.313 0.0100 -QL2 C8 N9 SINGLE y 1.368 0.0147 1.368 0.0147 -QL2 N9 CAL SINGLE n 1.464 0.0101 1.464 0.0101 -QL2 CAA CAL SINGLE n 1.505 0.0147 1.505 0.0147 -QL2 FAE CAT SINGLE n 1.355 0.0100 1.355 0.0100 -QL2 FAF CAU SINGLE n 1.355 0.0100 1.355 0.0100 -QL2 CAI CAT DOUBLE y 1.371 0.0101 1.371 0.0101 -QL2 CAI CAU SINGLE y 1.371 0.0101 1.371 0.0101 -QL2 CAJ CAT SINGLE y 1.377 0.0100 1.377 0.0100 -QL2 CAJ CAV DOUBLE y 1.390 0.0100 1.390 0.0100 -QL2 CAK CAU DOUBLE y 1.377 0.0100 1.377 0.0100 -QL2 CAK CAV SINGLE y 1.390 0.0100 1.390 0.0100 -QL2 N6 HN6 SINGLE n 1.016 0.0100 0.879 0.0200 -QL2 C8 H8 SINGLE n 1.082 0.0130 0.948 0.0200 -QL2 CAA HAA SINGLE n 1.089 0.0100 0.973 0.0158 -QL2 CAA HAAA SINGLE n 1.089 0.0100 0.973 0.0158 -QL2 CAA HAAB SINGLE n 1.089 0.0100 0.973 0.0158 -QL2 CAI HAI SINGLE n 1.082 0.0130 0.945 0.0182 -QL2 CAJ HAJ SINGLE n 1.082 0.0130 0.943 0.0121 -QL2 CAK HAK SINGLE n 1.082 0.0130 0.943 0.0121 -QL2 CAL HAL SINGLE n 1.089 0.0100 0.984 0.0200 -QL2 CAL HALA SINGLE n 1.089 0.0100 0.984 0.0200 +QL2 N1 C2 DOUBLE y 1.332 0.0200 1.332 0.0200 +QL2 N1 C6 SINGLE y 1.343 0.0144 1.343 0.0144 +QL2 C2 N3 SINGLE y 1.332 0.0200 1.332 0.0200 +QL2 C2 CAS SINGLE n 1.440 0.0116 1.440 0.0116 +QL2 N2 CAS TRIPLE n 1.139 0.0152 1.139 0.0152 +QL2 N3 C4 DOUBLE y 1.342 0.0141 1.342 0.0141 +QL2 C4 C5 SINGLE y 1.384 0.0100 1.384 0.0100 +QL2 C4 N9 SINGLE y 1.372 0.0100 1.372 0.0100 +QL2 C5 C6 DOUBLE y 1.407 0.0100 1.407 0.0100 +QL2 C5 N7 SINGLE y 1.388 0.0100 1.388 0.0100 +QL2 C6 N6 SINGLE n 1.359 0.0100 1.359 0.0100 +QL2 N6 CAV SINGLE n 1.414 0.0114 1.414 0.0114 +QL2 N7 C8 DOUBLE y 1.314 0.0100 1.314 0.0100 +QL2 C8 N9 SINGLE y 1.369 0.0100 1.369 0.0100 +QL2 N9 CAL SINGLE n 1.464 0.0100 1.464 0.0100 +QL2 CAA CAL SINGLE n 1.508 0.0113 1.508 0.0113 +QL2 FAE CAT SINGLE n 1.354 0.0161 1.354 0.0161 +QL2 FAF CAU SINGLE n 1.354 0.0161 1.354 0.0161 +QL2 CAI CAT DOUBLE y 1.372 0.0100 1.372 0.0100 +QL2 CAI CAU SINGLE y 1.372 0.0100 1.372 0.0100 +QL2 CAJ CAT SINGLE y 1.375 0.0100 1.375 0.0100 +QL2 CAJ CAV DOUBLE y 1.390 0.0106 1.390 0.0106 +QL2 CAK CAU DOUBLE y 1.375 0.0100 1.375 0.0100 +QL2 CAK CAV SINGLE y 1.390 0.0106 1.390 0.0106 +QL2 N6 HN6 SINGLE n 1.013 0.0120 0.885 0.0200 +QL2 C8 H8 SINGLE n 1.085 0.0150 0.946 0.0200 +QL2 CAA HAA SINGLE n 1.092 0.0100 0.972 0.0134 +QL2 CAA HAAA SINGLE n 1.092 0.0100 0.972 0.0134 +QL2 CAA HAAB SINGLE n 1.092 0.0100 0.972 0.0134 +QL2 CAI HAI SINGLE n 1.085 0.0150 0.944 0.0158 +QL2 CAJ HAJ SINGLE n 1.085 0.0150 0.938 0.0144 +QL2 CAK HAK SINGLE n 1.085 0.0150 0.938 0.0144 +QL2 CAL HAL SINGLE n 1.092 0.0100 0.981 0.0139 +QL2 CAL HALA SINGLE n 1.092 0.0100 0.981 0.0139 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -104,61 +142,62 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QL2 C2 N1 C6 118.281 1.50 -QL2 N1 C2 N3 123.997 1.50 -QL2 N1 C2 CAS 118.002 1.50 -QL2 N3 C2 CAS 118.002 1.50 -QL2 C2 N3 C4 115.968 1.50 -QL2 N3 C4 C5 125.410 1.50 -QL2 N3 C4 N9 126.391 1.56 -QL2 C5 C4 N9 108.199 1.69 -QL2 C4 C5 C6 117.766 1.50 -QL2 C4 C5 N7 110.284 1.50 -QL2 C6 C5 N7 131.950 1.50 -QL2 N1 C6 C5 118.579 1.50 -QL2 N1 C6 N6 121.633 1.50 -QL2 C5 C6 N6 119.787 1.50 -QL2 C6 N6 CAV 129.511 1.50 -QL2 C6 N6 HN6 115.551 1.50 -QL2 CAV N6 HN6 114.937 1.50 -QL2 C5 N7 C8 103.565 1.50 -QL2 N7 C8 N9 114.617 1.50 -QL2 N7 C8 H8 123.146 1.50 -QL2 N9 C8 H8 122.237 1.50 -QL2 C4 N9 C8 107.594 1.50 -QL2 C4 N9 CAL 124.908 2.72 -QL2 C8 N9 CAL 124.795 3.00 -QL2 CAL CAA HAA 109.472 1.72 -QL2 CAL CAA HAAA 109.472 1.72 -QL2 CAL CAA HAAB 109.472 1.72 -QL2 HAA CAA HAAA 109.442 1.50 -QL2 HAA CAA HAAB 109.442 1.50 -QL2 HAAA CAA HAAB 109.442 1.50 -QL2 CAT CAI CAU 115.777 1.50 -QL2 CAT CAI HAI 122.111 1.50 -QL2 CAU CAI HAI 122.111 1.50 -QL2 CAT CAJ CAV 118.433 1.50 -QL2 CAT CAJ HAJ 121.234 1.50 -QL2 CAV CAJ HAJ 120.333 1.50 -QL2 CAU CAK CAV 118.433 1.50 -QL2 CAU CAK HAK 121.234 1.50 -QL2 CAV CAK HAK 120.333 1.50 -QL2 N9 CAL CAA 112.610 1.50 -QL2 N9 CAL HAL 108.458 1.53 -QL2 N9 CAL HALA 108.458 1.53 -QL2 CAA CAL HAL 109.402 1.50 -QL2 CAA CAL HALA 109.402 1.50 -QL2 HAL CAL HALA 108.460 1.50 -QL2 C2 CAS N2 177.968 1.50 -QL2 FAE CAT CAI 118.214 1.50 -QL2 FAE CAT CAJ 118.122 1.50 -QL2 CAI CAT CAJ 123.665 1.50 -QL2 FAF CAU CAI 118.214 1.50 -QL2 FAF CAU CAK 118.122 1.50 -QL2 CAI CAU CAK 123.665 1.50 -QL2 N6 CAV CAJ 119.987 2.70 -QL2 N6 CAV CAK 119.987 2.70 -QL2 CAJ CAV CAK 120.027 2.01 +QL2 C2 N1 C6 118.258 1.50 +QL2 N1 C2 N3 124.113 2.35 +QL2 N1 C2 CAS 117.943 3.00 +QL2 N3 C2 CAS 117.943 3.00 +QL2 C2 N3 C4 116.211 1.62 +QL2 N3 C4 C5 125.591 1.50 +QL2 N3 C4 N9 128.447 1.50 +QL2 C5 C4 N9 105.963 1.50 +QL2 C4 C5 C6 117.065 1.50 +QL2 C4 C5 N7 110.488 1.50 +QL2 C6 C5 N7 132.447 1.50 +QL2 N1 C6 C5 118.763 1.50 +QL2 N1 C6 N6 120.983 3.00 +QL2 C5 C6 N6 120.254 1.50 +QL2 C6 N6 CAV 129.388 1.50 +QL2 C6 N6 HN6 114.973 3.00 +QL2 CAV N6 HN6 115.638 1.50 +QL2 C5 N7 C8 103.623 1.50 +QL2 N7 C8 N9 114.059 1.50 +QL2 N7 C8 H8 123.236 1.50 +QL2 N9 C8 H8 122.698 1.50 +QL2 C4 N9 C8 105.876 1.50 +QL2 C4 N9 CAL 127.033 1.50 +QL2 C8 N9 CAL 127.091 1.50 +QL2 CAL CAA HAA 109.534 1.50 +QL2 CAL CAA HAAA 109.534 1.50 +QL2 CAL CAA HAAB 109.534 1.50 +QL2 HAA CAA HAAA 109.418 1.50 +QL2 HAA CAA HAAB 109.418 1.50 +QL2 HAAA CAA HAAB 109.418 1.50 +QL2 CAT CAI CAU 115.722 1.50 +QL2 CAT CAI HAI 122.139 1.50 +QL2 CAU CAI HAI 122.139 1.50 +QL2 CAT CAJ CAV 118.494 1.50 +QL2 CAT CAJ HAJ 121.199 1.50 +QL2 CAV CAJ HAJ 120.307 1.50 +QL2 CAU CAK CAV 118.494 1.50 +QL2 CAU CAK HAK 121.199 1.50 +QL2 CAV CAK HAK 120.307 1.50 +QL2 N9 CAL CAA 112.246 1.50 +QL2 N9 CAL HAL 109.153 1.50 +QL2 N9 CAL HALA 109.153 1.50 +QL2 CAA CAL HAL 109.354 1.50 +QL2 CAA CAL HALA 109.354 1.50 +QL2 HAL CAL HALA 108.207 1.50 +QL2 C2 CAS N2 180.000 3.00 +QL2 FAE CAT CAI 118.184 1.50 +QL2 FAE CAT CAJ 118.064 1.50 +QL2 CAI CAT CAJ 123.753 1.50 +QL2 FAF CAU CAI 118.184 1.50 +QL2 FAF CAU CAK 118.064 1.50 +QL2 CAI CAU CAK 123.753 1.50 +QL2 N6 CAV CAJ 120.108 3.00 +QL2 N6 CAV CAK 120.108 3.00 +QL2 CAJ CAV CAK 119.785 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -169,80 +208,111 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QL2 const_sp2_sp2_2 CAS C2 N1 C6 180.000 5.0 2 -QL2 const_44 N6 C6 N1 C2 180.000 10.0 2 -QL2 sp2_sp3_2 C4 N9 CAL CAA -90.000 10.0 6 -QL2 sp3_sp3_1 HAA CAA CAL N9 180.000 10.0 3 -QL2 const_24 CAU CAI CAT FAE 180.000 10.0 2 -QL2 const_50 CAT CAI CAU FAF 180.000 10.0 2 -QL2 const_28 CAV CAJ CAT FAE 180.000 10.0 2 -QL2 const_32 CAT CAJ CAV N6 180.000 10.0 2 -QL2 const_40 CAV CAK CAU FAF 180.000 10.0 2 -QL2 const_36 CAU CAK CAV N6 180.000 10.0 2 -QL2 other_tor_1 N2 CAS C2 N1 90.000 10.0 1 -QL2 const_sp2_sp2_4 CAS C2 N3 C4 180.000 5.0 2 -QL2 const_sp2_sp2_5 C5 C4 N3 C2 0.000 5.0 2 -QL2 const_48 N3 C4 N9 CAL 0.000 10.0 2 -QL2 const_sp2_sp2_7 N3 C4 C5 C6 0.000 5.0 2 -QL2 const_12 C4 C5 C6 N6 180.000 10.0 2 -QL2 const_15 C4 C5 N7 C8 0.000 10.0 2 -QL2 sp2_sp2_3 N1 C6 N6 CAV 0.000 5.0 2 -QL2 sp2_sp2_5 CAJ CAV N6 C6 180.000 5.0 2 -QL2 const_17 N9 C8 N7 C5 0.000 10.0 2 -QL2 const_20 N7 C8 N9 CAL 180.000 10.0 2 +QL2 const_0 CAS C2 N1 C6 180.000 0.0 1 +QL2 const_1 N6 C6 N1 C2 180.000 0.0 1 +QL2 sp2_sp3_1 C4 N9 CAL CAA -90.000 20.0 6 +QL2 sp3_sp3_1 HAA CAA CAL N9 180.000 10.0 3 +QL2 const_2 CAU CAI CAT FAE 180.000 0.0 1 +QL2 const_3 CAT CAI CAU FAF 180.000 0.0 1 +QL2 const_4 CAV CAJ CAT FAE 180.000 0.0 1 +QL2 const_5 CAT CAJ CAV N6 180.000 0.0 1 +QL2 const_6 CAV CAK CAU FAF 180.000 0.0 1 +QL2 const_7 CAU CAK CAV N6 180.000 0.0 1 +QL2 const_8 CAS C2 N3 C4 180.000 0.0 1 +QL2 const_9 C5 C4 N3 C2 0.000 0.0 1 +QL2 const_10 N3 C4 N9 CAL 0.000 0.0 1 +QL2 const_11 N3 C4 C5 C6 0.000 0.0 1 +QL2 const_12 C4 C5 C6 N6 180.000 0.0 1 +QL2 const_13 C4 C5 N7 C8 0.000 0.0 1 +QL2 sp2_sp2_1 N1 C6 N6 CAV 0.000 5.0 2 +QL2 sp2_sp2_2 CAJ CAV N6 C6 180.000 5.0 2 +QL2 const_14 N9 C8 N7 C5 0.000 0.0 1 +QL2 const_15 N7 C8 N9 CAL 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -QL2 plan-1 C2 0.020 -QL2 plan-1 C4 0.020 -QL2 plan-1 C5 0.020 -QL2 plan-1 C6 0.020 -QL2 plan-1 C8 0.020 -QL2 plan-1 CAL 0.020 -QL2 plan-1 CAS 0.020 -QL2 plan-1 H8 0.020 -QL2 plan-1 N1 0.020 -QL2 plan-1 N3 0.020 -QL2 plan-1 N6 0.020 -QL2 plan-1 N7 0.020 -QL2 plan-1 N9 0.020 -QL2 plan-2 CAI 0.020 -QL2 plan-2 CAJ 0.020 -QL2 plan-2 CAK 0.020 -QL2 plan-2 CAT 0.020 -QL2 plan-2 CAU 0.020 -QL2 plan-2 CAV 0.020 -QL2 plan-2 FAE 0.020 -QL2 plan-2 FAF 0.020 -QL2 plan-2 HAI 0.020 -QL2 plan-2 HAJ 0.020 -QL2 plan-2 HAK 0.020 -QL2 plan-2 N6 0.020 -QL2 plan-3 C6 0.020 -QL2 plan-3 CAV 0.020 -QL2 plan-3 HN6 0.020 -QL2 plan-3 N6 0.020 +QL2 plan-1 C2 0.020 +QL2 plan-1 C4 0.020 +QL2 plan-1 C5 0.020 +QL2 plan-1 C6 0.020 +QL2 plan-1 CAS 0.020 +QL2 plan-1 N1 0.020 +QL2 plan-1 N3 0.020 +QL2 plan-1 N6 0.020 +QL2 plan-1 N7 0.020 +QL2 plan-1 N9 0.020 +QL2 plan-2 C4 0.020 +QL2 plan-2 C5 0.020 +QL2 plan-2 C6 0.020 +QL2 plan-2 C8 0.020 +QL2 plan-2 CAL 0.020 +QL2 plan-2 H8 0.020 +QL2 plan-2 N3 0.020 +QL2 plan-2 N7 0.020 +QL2 plan-2 N9 0.020 +QL2 plan-3 CAI 0.020 +QL2 plan-3 CAJ 0.020 +QL2 plan-3 CAK 0.020 +QL2 plan-3 CAT 0.020 +QL2 plan-3 CAU 0.020 +QL2 plan-3 CAV 0.020 +QL2 plan-3 FAE 0.020 +QL2 plan-3 FAF 0.020 +QL2 plan-3 HAI 0.020 +QL2 plan-3 HAJ 0.020 +QL2 plan-3 HAK 0.020 +QL2 plan-3 N6 0.020 +QL2 plan-4 C6 0.020 +QL2 plan-4 CAV 0.020 +QL2 plan-4 HN6 0.020 +QL2 plan-4 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QL2 ring-1 N1 YES +QL2 ring-1 C2 YES +QL2 ring-1 N3 YES +QL2 ring-1 C4 YES +QL2 ring-1 C5 YES +QL2 ring-1 C6 YES +QL2 ring-2 C4 YES +QL2 ring-2 C5 YES +QL2 ring-2 N7 YES +QL2 ring-2 C8 YES +QL2 ring-2 N9 YES +QL2 ring-3 CAI YES +QL2 ring-3 CAJ YES +QL2 ring-3 CAK YES +QL2 ring-3 CAT YES +QL2 ring-3 CAU YES +QL2 ring-3 CAV YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -QL2 SMILES ACDLabs 11.02 Fc1cc(cc(F)c1)Nc3nc(nc2c3ncn2CC)C#N -QL2 SMILES_CANONICAL CACTVS 3.352 CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N -QL2 SMILES CACTVS 3.352 CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N -QL2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 CCn1cnc2c1nc(nc2Nc3cc(cc(c3)F)F)C#N -QL2 SMILES "OpenEye OEToolkits" 1.7.0 CCn1cnc2c1nc(nc2Nc3cc(cc(c3)F)F)C#N -QL2 InChI InChI 1.03 InChI=1S/C14H10F2N6/c1-2-22-7-18-12-13(20-11(6-17)21-14(12)22)19-10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,19,20,21) -QL2 InChIKey InChI 1.03 SZYYBVWPURUFRR-UHFFFAOYSA-N +QL2 SMILES ACDLabs 11.02 "Fc1cc(cc(F)c1)Nc3nc(nc2c3ncn2CC)C#N" +QL2 SMILES_CANONICAL CACTVS 3.352 "CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N" +QL2 SMILES CACTVS 3.352 "CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N" +QL2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCn1cnc2c1nc(nc2Nc3cc(cc(c3)F)F)C#N" +QL2 SMILES "OpenEye OEToolkits" 1.7.0 "CCn1cnc2c1nc(nc2Nc3cc(cc(c3)F)F)C#N" +QL2 InChI InChI 1.03 "InChI=1S/C14H10F2N6/c1-2-22-7-18-12-13(20-11(6-17)21-14(12)22)19-10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,19,20,21)" +QL2 InChIKey InChI 1.03 SZYYBVWPURUFRR-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -QL2 acedrg 243 "dictionary generator" -QL2 acedrg_database 11 "data source" -QL2 rdkit 2017.03.2 "Chemoinformatics tool" -QL2 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QL2 acedrg 326 "dictionary generator" +QL2 acedrg_database 12 "data source" +QL2 rdkit 2023.03.3 "Chemoinformatics tool" +QL2 servalcat 0.4.120 'optimization tool' diff --git a/q/QL8.cif b/q/QL8.cif index f9d8a8add..35cd92659 100644 --- a/q/QL8.cif +++ b/q/QL8.cif @@ -13,375 +13,553 @@ data_comp_QL8 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QL8 C4 C CR15 0 39.962 46.886 12.162 -QL8 C6 C CR6 0 37.392 48.000 14.813 -QL8 C7 C CR16 0 36.108 48.477 14.545 -QL8 C8 C CR16 0 35.182 48.615 15.567 -QL8 C10 C CR16 0 36.786 47.810 17.143 -QL8 C15 C CH1 0 32.272 45.343 18.161 -QL8 C20 C CH2 0 32.781 44.101 17.407 -QL8 C21 C C 0 30.026 46.195 18.602 -QL8 C24 C CH1 0 28.556 46.338 18.183 -QL8 C28 C CH3 0 28.932 46.970 15.759 -QL8 O16 O O 0 32.524 47.074 16.516 -QL8 C14 C C 0 32.901 46.617 17.597 -QL8 N13 N NH1 0 33.849 47.179 18.353 -QL8 C12 C CH2 0 34.498 48.436 17.985 -QL8 C9 C CR6 0 35.508 48.283 16.876 -QL8 C11 C CR16 0 37.720 47.668 16.127 -QL8 C2 C CR5 0 38.374 47.853 13.738 -QL8 C1 C CR5 0 38.941 48.768 12.893 -QL8 C72 C CH3 0 38.674 50.235 12.868 -QL8 N5 N NRD5 0 39.840 48.225 12.000 -QL8 S3 S S2 0 38.977 46.341 13.394 -QL8 C19 C CH1 0 31.561 43.217 17.220 -QL8 O22 O OH1 0 31.343 42.441 18.389 -QL8 C18 C CH2 0 30.438 44.225 17.038 -QL8 N17 N NR5 0 30.815 45.300 17.974 -QL8 O23 O O 0 30.462 46.884 19.526 -QL8 C25 C CT 0 28.311 47.413 17.088 -QL8 C27 C CH3 0 28.911 48.772 17.473 -QL8 C29 C CH3 0 26.805 47.597 16.865 -QL8 N26 N NH1 0 27.761 46.562 19.387 -QL8 C30 C C 0 27.359 45.576 20.199 -QL8 O32 O O 0 27.632 44.393 19.998 -QL8 C31 C CH2 0 26.549 45.989 21.412 -QL8 C33 C CH2 0 25.252 46.661 21.115 -QL8 O34 O O2 0 25.380 48.015 20.691 -QL8 C35 C CH2 0 24.145 48.728 20.664 -QL8 C36 C CH2 0 23.895 49.371 21.997 -QL8 O37 O O2 0 25.019 50.161 22.372 -QL8 C38 C CH2 0 24.854 50.822 23.623 -QL8 C71 C CH2 0 26.160 51.422 24.046 -QL8 O78 O O2 0 26.544 52.447 23.131 -QL8 C79 C CH2 0 25.987 53.735 23.393 -QL8 C80 C CH2 0 27.024 54.613 24.024 -QL8 O81 O O2 0 27.374 54.103 25.306 -QL8 C82 C CH2 0 28.369 54.878 25.965 -QL8 C83 C CH2 0 28.730 54.228 27.264 -QL8 O84 O O2 0 29.302 52.949 27.013 -QL8 C85 C CH2 0 29.645 52.246 28.202 -QL8 C86 C CH2 0 30.226 50.915 27.844 -QL8 O87 O O2 0 31.412 51.114 27.046 -QL8 C88 C CH2 0 31.812 49.903 26.383 -QL8 C89 C CSP 0 31.163 49.807 25.033 -QL8 C90 C CSP 0 30.801 50.396 23.967 -QL8 C75 C CR6 0 30.005 50.792 22.834 -QL8 C76 C CR16 0 29.242 49.860 22.128 -QL8 C77 C CR16 0 28.476 50.238 21.041 -QL8 C74 C CR16 0 29.971 52.123 22.414 -QL8 C73 C CR16 0 29.207 52.514 21.330 -QL8 C70 C CR6 0 28.454 51.570 20.639 -QL8 O69 O O2 0 27.701 51.965 19.564 -QL8 C68 C CH2 0 26.282 51.767 19.612 -QL8 C67 C CH2 0 25.649 52.518 18.460 -QL8 C66 C CH2 0 25.134 53.898 18.850 -QL8 C63 C CR5 0 24.265 54.523 17.818 -QL8 C64 C CR5 0 23.000 54.222 17.420 -QL8 C91 C C 0 22.210 53.120 18.005 -QL8 O93 O O 0 21.941 53.187 19.187 -QL8 O92 O OC -1 21.878 52.215 17.268 -QL8 S62 S S2 0 24.754 55.821 16.899 -QL8 C61 C CR5 0 23.339 55.983 15.999 -QL8 N65 N NRD5 0 22.455 55.016 16.406 -QL8 N46 N NR6 0 23.141 56.953 15.006 -QL8 C47 C CH2 0 24.125 57.978 14.612 -QL8 C48 C CH2 0 23.487 59.349 14.616 -QL8 C43 C CR66 0 22.289 59.386 13.706 -QL8 C42 C CR66 0 21.514 58.226 13.525 -QL8 C45 C CH2 0 21.873 56.951 14.248 -QL8 C44 C CR16 0 21.952 60.568 13.033 -QL8 C39 C CR16 0 20.856 60.619 12.192 -QL8 C40 C CR16 0 20.073 59.475 12.005 -QL8 C41 C CR6 0 20.379 58.285 12.655 -QL8 C49 C C 0 19.483 57.111 12.395 -QL8 O50 O O 0 18.879 56.567 13.316 -QL8 N51 N NH1 0 19.365 56.699 11.100 -QL8 C52 C CR5 0 20.395 56.389 10.248 -QL8 N53 N NRD5 0 20.563 56.859 9.033 -QL8 C54 C CR56 0 21.712 56.349 8.414 -QL8 C55 C CR56 0 22.412 55.459 9.232 -QL8 S56 S S2 0 21.607 55.322 10.680 -QL8 C57 C CR16 0 22.197 56.631 7.130 -QL8 C58 C CR16 0 23.355 56.018 6.711 -QL8 C59 C CR16 0 24.047 55.130 7.537 -QL8 C60 C CR16 0 23.580 54.844 8.804 -QL8 H1 H H 0 40.514 46.314 11.667 -QL8 H2 H H 0 35.870 48.706 13.663 -QL8 H3 H H 0 34.318 48.938 15.370 -QL8 H4 H H 0 37.024 47.581 18.026 -QL8 H5 H H 0 32.488 45.259 19.122 -QL8 H6 H H 0 33.168 44.352 16.526 -QL8 H7 H H 0 33.476 43.629 17.940 -QL8 H8 H H 0 28.250 45.491 17.789 -QL8 H9 H H 0 29.897 46.895 15.853 -QL8 H10 H H 0 28.728 47.626 15.069 -QL8 H11 H H 0 28.566 46.107 15.500 -QL8 H12 H H 0 34.110 46.794 19.092 -QL8 H13 H H 0 34.948 48.801 18.776 -QL8 H14 H H 0 33.813 49.081 17.709 -QL8 H15 H H 0 38.582 47.345 16.326 -QL8 H16 H H 0 38.437 50.538 13.758 -QL8 H17 H H 0 37.941 50.421 12.260 -QL8 H18 H H 0 39.467 50.705 12.568 -QL8 H19 H H 0 31.652 42.629 16.412 -QL8 H20 H H 0 31.852 41.763 18.358 -QL8 H21 H H 0 29.563 43.819 17.275 -QL8 H22 H H 0 30.401 44.555 16.101 -QL8 H23 H H 0 28.751 48.946 18.416 -QL8 H24 H H 0 28.498 49.474 16.942 -QL8 H25 H H 0 29.870 48.768 17.306 -QL8 H26 H H 0 26.378 46.725 16.793 -QL8 H27 H H 0 26.652 48.099 16.045 -QL8 H28 H H 0 26.420 48.083 17.614 -QL8 H29 H H 0 27.549 47.380 19.608 -QL8 H30 H H 0 27.096 46.602 21.964 -QL8 H31 H H 0 26.363 45.184 21.957 -QL8 H32 H H 0 24.698 46.625 21.926 -QL8 H33 H H 0 24.790 46.149 20.416 -QL8 H34 H H 0 23.406 48.117 20.447 -QL8 H35 H H 0 24.182 49.420 19.968 -QL8 H36 H H 0 23.737 48.677 22.673 -QL8 H37 H H 0 23.095 49.938 21.945 -QL8 H38 H H 0 24.550 50.182 24.303 -QL8 H39 H H 0 24.175 51.527 23.538 -QL8 H40 H H 0 26.850 50.723 24.060 -QL8 H41 H H 0 26.079 51.786 24.955 -QL8 H42 H H 0 25.208 53.660 23.988 -QL8 H43 H H 0 25.686 54.138 22.550 -QL8 H44 H H 0 26.673 55.526 24.115 -QL8 H45 H H 0 27.821 54.646 23.451 -QL8 H46 H H 0 28.028 55.784 26.131 -QL8 H47 H H 0 29.168 54.948 25.397 -QL8 H48 H H 0 27.927 54.130 27.820 -QL8 H49 H H 0 29.374 54.789 27.749 -QL8 H50 H H 0 28.844 52.121 28.757 -QL8 H51 H H 0 30.300 52.766 28.718 -QL8 H52 H H 0 29.554 50.389 27.338 -QL8 H53 H H 0 30.456 50.417 28.670 -QL8 H54 H H 0 31.560 49.098 26.936 -QL8 H55 H H 0 32.802 49.919 26.282 -QL8 H56 H H 0 29.249 48.956 22.394 -QL8 H57 H H 0 27.966 49.597 20.576 -QL8 H58 H H 0 30.477 52.770 22.877 -QL8 H59 H H 0 29.196 53.416 21.059 -QL8 H60 H H 0 25.933 52.082 20.472 -QL8 H61 H H 0 26.082 50.812 19.536 -QL8 H62 H H 0 24.908 51.992 18.119 -QL8 H63 H H 0 26.303 52.616 17.750 -QL8 H64 H H 0 25.896 54.482 19.018 -QL8 H65 H H 0 24.629 53.825 19.680 -QL8 H67 H H 0 24.884 57.973 15.227 -QL8 H68 H H 0 24.460 57.775 13.714 -QL8 H69 H H 0 24.141 60.015 14.321 -QL8 H70 H H 0 23.211 59.579 15.527 -QL8 H71 H H 0 21.144 56.739 14.865 -QL8 H72 H H 0 21.917 56.225 13.594 -QL8 H73 H H 0 22.482 61.341 13.160 -QL8 H74 H H 0 20.639 61.420 11.746 -QL8 H75 H H 0 19.330 59.513 11.433 -QL8 H76 H H 0 18.562 56.620 10.766 -QL8 H77 H H 0 21.739 57.228 6.567 -QL8 H78 H H 0 23.687 56.202 5.852 -QL8 H79 H H 0 24.838 54.722 7.227 -QL8 H80 H H 0 24.044 54.245 9.363 +QL8 C4 C1 C CR15 0 37.924 45.951 13.798 +QL8 C6 C2 C CR6 0 34.877 47.483 15.743 +QL8 C7 C3 C CR16 0 34.400 48.790 15.864 +QL8 C8 C4 C CR16 0 33.242 49.079 16.564 +QL8 C10 C5 C CR16 0 33.002 46.778 17.116 +QL8 C15 C6 C CH1 0 28.275 47.857 15.609 +QL8 C20 C7 C CH2 0 28.496 47.403 14.157 +QL8 C21 C8 C C 0 26.630 49.330 16.684 +QL8 C24 C9 C CH1 0 25.772 50.610 16.662 +QL8 C28 C10 C CH3 0 27.713 52.185 16.072 +QL8 O16 O1 O O 0 30.027 49.478 15.699 +QL8 C14 C11 C C 0 29.541 48.473 16.223 +QL8 N13 N1 N NH1 0 30.059 47.897 17.318 +QL8 C12 C12 C CH2 0 31.267 48.383 17.982 +QL8 C9 C13 C CR6 0 32.530 48.078 17.210 +QL8 C11 C14 C CR16 0 34.154 46.488 16.408 +QL8 C2 C15 C CR5 0 36.128 47.158 14.996 +QL8 C1 C16 C CR5 0 37.233 47.903 14.621 +QL8 C72 C17 C CH3 0 37.623 49.344 14.772 +QL8 N5 N2 N N20 0 38.211 47.209 13.954 +QL8 S3 S1 S S2 0 36.427 45.529 14.475 +QL8 C19 C18 C CH1 0 27.238 47.806 13.400 +QL8 O22 O2 O OH1 0 26.225 46.813 13.514 +QL8 C18 C19 C CH2 0 26.798 49.070 14.126 +QL8 N17 N3 N NH0 0 27.153 48.802 15.533 +QL8 O23 O3 O O 0 26.797 48.764 17.759 +QL8 C25 C20 C CT 0 26.512 51.949 17.015 +QL8 C27 C21 C CH3 0 27.034 51.979 18.470 +QL8 C29 C22 C CH3 0 25.539 53.136 16.833 +QL8 N26 N4 N NH1 0 24.615 50.313 17.528 +QL8 C30 C23 C C 0 23.312 50.418 17.180 +QL8 O32 O4 O O 0 22.934 50.691 16.030 +QL8 C31 C24 C CH2 0 22.283 50.231 18.273 +QL8 C33 C25 C CH2 0 22.186 51.392 19.234 +QL8 O34 O5 O O2 0 23.132 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H56 H(C[6a]C[6a]2) +QL8 H57 H(C[6a]C[6a]2) +QL8 H58 H(C[6a]C[6a]2) +QL8 H59 H(C[6a]C[6a]2) +QL8 H60 H(CCHO) +QL8 H61 H(CCHO) +QL8 H62 H(CCCH) +QL8 H63 H(CCCH) +QL8 H64 H(CC[5a]CH) +QL8 H65 H(CC[5a]CH) +QL8 H67 H(C[6]C[6]N[6]H) +QL8 H68 H(C[6]C[6]N[6]H) +QL8 H69 H(C[6]C[6,6a]C[6]H) +QL8 H70 H(C[6]C[6,6a]C[6]H) +QL8 H71 H(C[6]C[6,6a]N[6]H) +QL8 H72 H(C[6]C[6,6a]N[6]H) +QL8 H73 H(C[6a]C[6,6a]C[6a]) +QL8 H74 H(C[6a]C[6a]2) +QL8 H75 H(C[6a]C[6a]2) +QL8 H76 H(NC[5a]C) +QL8 H77 H(C[6a]C[5a,6a]C[6a]) +QL8 H78 H(C[6a]C[6a]2) +QL8 H79 H(C[6a]C[6a]2) +QL8 H80 H(C[6a]C[5a,6a]C[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -QL8 C57 C58 SINGLE y 1.371 0.0115 1.371 0.0115 -QL8 C58 C59 DOUBLE y 1.395 0.0112 1.395 0.0112 -QL8 C54 C57 DOUBLE y 1.396 0.0100 1.396 0.0100 -QL8 C59 C60 SINGLE y 1.378 0.0108 1.378 0.0108 -QL8 N53 C54 SINGLE y 1.391 0.0100 1.391 0.0100 -QL8 C54 C55 SINGLE y 1.385 0.0119 1.385 0.0119 -QL8 C52 N53 DOUBLE y 1.300 0.0172 1.300 0.0172 -QL8 C55 C60 DOUBLE y 1.382 0.0123 1.382 0.0123 -QL8 C55 S56 SINGLE y 1.695 0.0200 1.695 0.0200 -QL8 N51 C52 SINGLE n 1.367 0.0190 1.367 0.0190 -QL8 C52 S56 SINGLE y 1.695 0.0200 1.695 0.0200 -QL8 C49 N51 SINGLE n 1.360 0.0157 1.360 0.0157 -QL8 C4 N5 DOUBLE y 1.347 0.0132 1.347 0.0132 -QL8 C4 S3 SINGLE y 1.695 0.0200 1.695 0.0200 -QL8 C39 C40 DOUBLE y 1.394 0.0176 1.394 0.0176 -QL8 C40 C41 SINGLE y 1.386 0.0100 1.386 0.0100 -QL8 C1 N5 SINGLE y 1.339 0.0200 1.339 0.0200 -QL8 C44 C39 SINGLE y 1.381 0.0100 1.381 0.0100 -QL8 C2 S3 SINGLE y 1.695 0.0200 1.695 0.0200 -QL8 C41 C49 SINGLE n 1.497 0.0103 1.497 0.0103 -QL8 C49 O50 DOUBLE n 1.228 0.0106 1.228 0.0106 -QL8 C42 C41 DOUBLE y 1.410 0.0164 1.410 0.0164 -QL8 C2 C1 DOUBLE y 1.358 0.0182 1.358 0.0182 -QL8 C1 C72 SINGLE n 1.491 0.0100 1.491 0.0100 -QL8 C6 C2 SINGLE n 1.464 0.0100 1.464 0.0100 -QL8 C43 C44 DOUBLE y 1.397 0.0100 1.397 0.0100 -QL8 C6 C7 DOUBLE y 1.392 0.0100 1.392 0.0100 -QL8 C7 C8 SINGLE y 1.383 0.0100 1.383 0.0100 -QL8 C6 C11 SINGLE y 1.392 0.0100 1.392 0.0100 -QL8 C43 C42 SINGLE y 1.399 0.0108 1.399 0.0108 -QL8 C42 C45 SINGLE n 1.502 0.0100 1.502 0.0100 -QL8 C8 C9 DOUBLE y 1.385 0.0100 1.385 0.0100 -QL8 C48 C43 SINGLE n 1.506 0.0100 1.506 0.0100 -QL8 C28 C25 SINGLE n 1.531 0.0109 1.531 0.0109 +QL8 C57 C58 SINGLE y 1.377 0.0100 1.377 0.0100 +QL8 C58 C59 DOUBLE y 1.394 0.0120 1.394 0.0120 +QL8 C54 C57 DOUBLE y 1.393 0.0100 1.393 0.0100 +QL8 C59 C60 SINGLE y 1.377 0.0100 1.377 0.0100 +QL8 N53 C54 SINGLE y 1.391 0.0119 1.391 0.0119 +QL8 C54 C55 SINGLE y 1.400 0.0100 1.400 0.0100 +QL8 C52 N53 DOUBLE y 1.296 0.0100 1.296 0.0100 +QL8 C55 C60 DOUBLE y 1.390 0.0100 1.390 0.0100 +QL8 C55 S56 SINGLE y 1.740 0.0100 1.740 0.0100 +QL8 N51 C52 SINGLE n 1.386 0.0100 1.386 0.0100 +QL8 C52 S56 SINGLE y 1.748 0.0100 1.748 0.0100 +QL8 C49 N51 SINGLE n 1.366 0.0154 1.366 0.0154 +QL8 C4 N5 DOUBLE y 1.300 0.0100 1.300 0.0100 +QL8 C4 S3 SINGLE y 1.704 0.0100 1.704 0.0100 +QL8 C39 C40 DOUBLE y 1.388 0.0100 1.388 0.0100 +QL8 C40 C41 SINGLE y 1.392 0.0100 1.392 0.0100 +QL8 C1 N5 SINGLE y 1.337 0.0200 1.337 0.0200 +QL8 C44 C39 SINGLE y 1.383 0.0100 1.383 0.0100 +QL8 C2 S3 SINGLE y 1.737 0.0100 1.737 0.0100 +QL8 C41 C49 SINGLE n 1.495 0.0109 1.495 0.0109 +QL8 C49 O50 DOUBLE n 1.227 0.0112 1.227 0.0112 +QL8 C42 C41 DOUBLE y 1.420 0.0198 1.420 0.0198 +QL8 C2 C1 DOUBLE y 1.372 0.0100 1.372 0.0100 +QL8 C1 C72 SINGLE n 1.497 0.0100 1.497 0.0100 +QL8 C6 C2 SINGLE n 1.480 0.0100 1.480 0.0100 +QL8 C43 C44 DOUBLE y 1.396 0.0100 1.396 0.0100 +QL8 C6 C7 DOUBLE y 1.393 0.0101 1.393 0.0101 +QL8 C7 C8 SINGLE y 1.383 0.0100 1.383 0.0100 +QL8 C6 C11 SINGLE y 1.393 0.0101 1.393 0.0101 +QL8 C43 C42 SINGLE y 1.396 0.0126 1.396 0.0126 +QL8 C42 C45 SINGLE n 1.505 0.0105 1.505 0.0105 +QL8 C8 C9 DOUBLE y 1.389 0.0102 1.389 0.0102 +QL8 C48 C43 SINGLE n 1.502 0.0100 1.502 0.0100 +QL8 C28 C25 SINGLE n 1.532 0.0100 1.532 0.0100 QL8 C10 C11 DOUBLE y 1.383 0.0100 1.383 0.0100 -QL8 O16 C14 DOUBLE n 1.231 0.0100 1.231 0.0100 -QL8 N46 C45 SINGLE n 1.462 0.0136 1.462 0.0136 -QL8 C10 C9 SINGLE y 1.385 0.0100 1.385 0.0100 -QL8 C12 C9 SINGLE n 1.508 0.0100 1.508 0.0100 -QL8 C25 C29 SINGLE n 1.531 0.0109 1.531 0.0109 -QL8 C25 C27 SINGLE n 1.531 0.0109 1.531 0.0109 -QL8 C24 C25 SINGLE n 1.535 0.0162 1.535 0.0162 -QL8 C47 C48 SINGLE n 1.513 0.0107 1.513 0.0107 -QL8 C19 C18 SINGLE n 1.522 0.0100 1.522 0.0100 -QL8 C18 N17 SINGLE n 1.472 0.0100 1.472 0.0100 -QL8 C14 N13 SINGLE n 1.332 0.0100 1.332 0.0100 -QL8 C15 C14 SINGLE n 1.524 0.0100 1.524 0.0100 -QL8 N13 C12 SINGLE n 1.455 0.0191 1.455 0.0191 -QL8 C20 C19 SINGLE n 1.520 0.0100 1.520 0.0100 -QL8 C15 C20 SINGLE n 1.536 0.0100 1.536 0.0100 -QL8 C19 O22 SINGLE n 1.420 0.0118 1.420 0.0118 -QL8 N46 C47 SINGLE n 1.469 0.0100 1.469 0.0100 -QL8 C61 N46 SINGLE n 1.374 0.0200 1.374 0.0200 -QL8 C15 N17 SINGLE n 1.463 0.0100 1.463 0.0100 -QL8 C21 N17 SINGLE n 1.338 0.0100 1.338 0.0100 -QL8 S62 C61 SINGLE y 1.695 0.0200 1.695 0.0200 -QL8 C63 S62 SINGLE y 1.695 0.0200 1.695 0.0200 -QL8 C21 C24 SINGLE n 1.528 0.0100 1.528 0.0100 -QL8 C24 N26 SINGLE n 1.453 0.0100 1.453 0.0100 -QL8 C21 O23 DOUBLE n 1.227 0.0149 1.227 0.0149 -QL8 C61 N65 DOUBLE y 1.354 0.0165 1.354 0.0165 -QL8 N26 C30 SINGLE n 1.334 0.0100 1.334 0.0100 -QL8 C67 C66 SINGLE n 1.520 0.0169 1.520 0.0169 -QL8 C68 C67 SINGLE n 1.512 0.0100 1.512 0.0100 -QL8 C64 N65 SINGLE y 1.390 0.0100 1.390 0.0100 -QL8 C66 C63 SINGLE n 1.486 0.0100 1.486 0.0100 -QL8 C63 C64 DOUBLE y 1.358 0.0100 1.358 0.0100 -QL8 O69 C68 SINGLE n 1.432 0.0101 1.432 0.0101 -QL8 C70 O69 SINGLE n 1.369 0.0106 1.369 0.0106 -QL8 C73 C70 DOUBLE y 1.386 0.0109 1.386 0.0109 -QL8 C74 C73 SINGLE y 1.379 0.0100 1.379 0.0100 -QL8 C30 O32 DOUBLE n 1.229 0.0102 1.229 0.0102 -QL8 C77 C70 SINGLE y 1.386 0.0109 1.386 0.0109 -QL8 C64 C91 SINGLE n 1.476 0.0200 1.476 0.0200 -QL8 C30 C31 SINGLE n 1.514 0.0100 1.514 0.0100 +QL8 O16 C14 DOUBLE n 1.230 0.0100 1.230 0.0100 +QL8 N46 C45 SINGLE n 1.471 0.0136 1.471 0.0136 +QL8 C10 C9 SINGLE y 1.389 0.0102 1.389 0.0102 +QL8 C12 C9 SINGLE n 1.509 0.0100 1.509 0.0100 +QL8 C25 C29 SINGLE n 1.532 0.0100 1.532 0.0100 +QL8 C25 C27 SINGLE n 1.532 0.0100 1.532 0.0100 +QL8 C24 C25 SINGLE n 1.550 0.0100 1.550 0.0100 +QL8 C47 C48 SINGLE n 1.515 0.0108 1.515 0.0108 +QL8 C19 C18 SINGLE n 1.523 0.0100 1.523 0.0100 +QL8 C18 N17 SINGLE n 1.469 0.0100 1.469 0.0100 +QL8 C14 N13 SINGLE n 1.333 0.0102 1.333 0.0102 +QL8 C15 C14 SINGLE n 1.528 0.0100 1.528 0.0100 +QL8 N13 C12 SINGLE n 1.459 0.0100 1.459 0.0100 +QL8 C20 C19 SINGLE n 1.523 0.0100 1.523 0.0100 +QL8 C15 C20 SINGLE n 1.533 0.0100 1.533 0.0100 +QL8 C19 O22 SINGLE n 1.421 0.0100 1.421 0.0100 +QL8 N46 C47 SINGLE n 1.462 0.0100 1.462 0.0100 +QL8 C61 N46 SINGLE n 1.353 0.0100 1.353 0.0100 +QL8 C15 N17 SINGLE n 1.461 0.0100 1.461 0.0100 +QL8 C21 N17 SINGLE n 1.341 0.0126 1.341 0.0126 +QL8 S62 C61 SINGLE y 1.735 0.0168 1.735 0.0168 +QL8 C63 S62 SINGLE y 1.719 0.0100 1.719 0.0100 +QL8 C21 C24 SINGLE n 1.527 0.0100 1.527 0.0100 +QL8 C24 N26 SINGLE n 1.464 0.0100 1.464 0.0100 +QL8 C21 O23 DOUBLE n 1.219 0.0136 1.219 0.0136 +QL8 C61 N65 DOUBLE y 1.322 0.0200 1.322 0.0200 +QL8 N26 C30 SINGLE n 1.343 0.0101 1.343 0.0101 +QL8 C67 C66 SINGLE n 1.526 0.0100 1.526 0.0100 +QL8 C68 C67 SINGLE n 1.510 0.0100 1.510 0.0100 +QL8 C64 N65 SINGLE y 1.391 0.0124 1.391 0.0124 +QL8 C66 C63 SINGLE n 1.500 0.0100 1.500 0.0100 +QL8 C63 C64 DOUBLE y 1.370 0.0146 1.370 0.0146 +QL8 O69 C68 SINGLE n 1.439 0.0123 1.439 0.0123 +QL8 C70 O69 SINGLE n 1.372 0.0112 1.372 0.0112 +QL8 C73 C70 DOUBLE y 1.385 0.0121 1.385 0.0121 +QL8 C74 C73 SINGLE y 1.380 0.0100 1.380 0.0100 +QL8 C30 O32 DOUBLE n 1.234 0.0183 1.234 0.0183 +QL8 C77 C70 SINGLE y 1.385 0.0121 1.385 0.0121 +QL8 C64 C91 SINGLE n 1.487 0.0156 1.487 0.0156 +QL8 C30 C31 SINGLE n 1.510 0.0100 1.510 0.0100 QL8 C75 C74 DOUBLE y 1.393 0.0100 1.393 0.0100 -QL8 C76 C77 DOUBLE y 1.379 0.0100 1.379 0.0100 +QL8 C76 C77 DOUBLE y 1.380 0.0100 1.380 0.0100 QL8 C75 C76 SINGLE y 1.393 0.0100 1.393 0.0100 -QL8 C90 C75 SINGLE n 1.440 0.0134 1.440 0.0134 -QL8 O34 C35 SINGLE n 1.423 0.0106 1.423 0.0106 -QL8 C33 O34 SINGLE n 1.422 0.0100 1.422 0.0100 -QL8 C89 C90 TRIPLE n 1.192 0.0100 1.192 0.0100 -QL8 C35 C36 SINGLE n 1.496 0.0200 1.496 0.0200 -QL8 C91 O93 DOUBLE n 1.214 0.0200 1.214 0.0200 -QL8 C91 O92 SINGLE n 1.214 0.0200 1.214 0.0200 -QL8 C31 C33 SINGLE n 1.490 0.0200 1.490 0.0200 -QL8 C88 C89 SINGLE n 1.464 0.0100 1.464 0.0100 -QL8 O87 C88 SINGLE n 1.425 0.0100 1.425 0.0100 -QL8 C36 O37 SINGLE n 1.423 0.0106 1.423 0.0106 -QL8 O37 C38 SINGLE n 1.423 0.0106 1.423 0.0106 -QL8 C86 O87 SINGLE n 1.422 0.0172 1.422 0.0172 -QL8 C85 C86 SINGLE n 1.496 0.0200 1.496 0.0200 -QL8 C38 C71 SINGLE n 1.496 0.0200 1.496 0.0200 -QL8 C71 O78 SINGLE n 1.423 0.0106 1.423 0.0106 -QL8 O84 C85 SINGLE n 1.423 0.0106 1.423 0.0106 -QL8 O78 C79 SINGLE n 1.423 0.0106 1.423 0.0106 -QL8 C83 O84 SINGLE n 1.423 0.0106 1.423 0.0106 -QL8 C79 C80 SINGLE n 1.496 0.0200 1.496 0.0200 -QL8 O81 C82 SINGLE n 1.423 0.0106 1.423 0.0106 -QL8 C80 O81 SINGLE n 1.423 0.0106 1.423 0.0106 -QL8 C82 C83 SINGLE n 1.496 0.0200 1.496 0.0200 -QL8 C4 H1 SINGLE n 1.082 0.0130 0.937 0.0100 -QL8 C7 H2 SINGLE n 1.082 0.0130 0.941 0.0147 -QL8 C8 H3 SINGLE n 1.082 0.0130 0.943 0.0173 -QL8 C10 H4 SINGLE n 1.082 0.0130 0.943 0.0173 -QL8 C15 H5 SINGLE n 1.089 0.0100 0.989 0.0105 -QL8 C20 H6 SINGLE n 1.089 0.0100 0.994 0.0200 -QL8 C20 H7 SINGLE n 1.089 0.0100 0.994 0.0200 -QL8 C24 H8 SINGLE n 1.089 0.0100 0.990 0.0200 -QL8 C28 H9 SINGLE n 1.089 0.0100 0.973 0.0146 -QL8 C28 H10 SINGLE n 1.089 0.0100 0.973 0.0146 -QL8 C28 H11 SINGLE n 1.089 0.0100 0.973 0.0146 -QL8 N13 H12 SINGLE n 1.016 0.0100 0.873 0.0200 -QL8 C12 H13 SINGLE n 1.089 0.0100 0.980 0.0169 -QL8 C12 H14 SINGLE n 1.089 0.0100 0.980 0.0169 -QL8 C11 H15 SINGLE n 1.082 0.0130 0.941 0.0147 -QL8 C72 H16 SINGLE n 1.089 0.0100 0.970 0.0153 -QL8 C72 H17 SINGLE n 1.089 0.0100 0.970 0.0153 -QL8 C72 H18 SINGLE n 1.089 0.0100 0.970 0.0153 -QL8 C19 H19 SINGLE n 1.089 0.0100 1.003 0.0200 -QL8 O22 H20 SINGLE n 0.970 0.0120 0.849 0.0200 -QL8 C18 H21 SINGLE n 1.089 0.0100 0.995 0.0200 -QL8 C18 H22 SINGLE n 1.089 0.0100 0.995 0.0200 -QL8 C27 H23 SINGLE n 1.089 0.0100 0.973 0.0146 -QL8 C27 H24 SINGLE n 1.089 0.0100 0.973 0.0146 -QL8 C27 H25 SINGLE n 1.089 0.0100 0.973 0.0146 -QL8 C29 H26 SINGLE n 1.089 0.0100 0.973 0.0146 -QL8 C29 H27 SINGLE n 1.089 0.0100 0.973 0.0146 -QL8 C29 H28 SINGLE n 1.089 0.0100 0.973 0.0146 -QL8 N26 H29 SINGLE n 1.016 0.0100 0.873 0.0200 -QL8 C31 H30 SINGLE n 1.089 0.0100 0.990 0.0100 -QL8 C31 H31 SINGLE n 1.089 0.0100 0.990 0.0100 -QL8 C33 H32 SINGLE n 1.089 0.0100 0.982 0.0200 -QL8 C33 H33 SINGLE n 1.089 0.0100 0.982 0.0200 -QL8 C35 H34 SINGLE n 1.089 0.0100 0.982 0.0175 -QL8 C35 H35 SINGLE n 1.089 0.0100 0.982 0.0175 -QL8 C36 H36 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H18 109.455 1.50 +QL8 H16 C72 H17 109.316 1.72 +QL8 H16 C72 H18 109.316 1.72 +QL8 H17 C72 H18 109.316 1.72 +QL8 C4 N5 C1 108.320 1.50 +QL8 C4 S3 C2 99.621 3.00 +QL8 C18 C19 C20 103.077 1.50 +QL8 C18 C19 O22 110.301 3.00 +QL8 C18 C19 H19 111.424 1.50 +QL8 C20 C19 O22 109.501 3.00 +QL8 C20 C19 H19 111.526 1.52 +QL8 O22 C19 H19 110.811 1.50 +QL8 C19 O22 H20 108.853 2.92 +QL8 C19 C18 N17 102.582 1.50 +QL8 C19 C18 H21 111.096 1.50 +QL8 C19 C18 H22 111.096 1.50 +QL8 N17 C18 H21 111.109 1.50 +QL8 N17 C18 H22 111.109 1.50 +QL8 H21 C18 H22 109.139 1.50 +QL8 C18 N17 C15 111.611 1.50 +QL8 C18 N17 C21 127.617 1.50 +QL8 C15 N17 C21 120.771 3.00 +QL8 C28 C25 C29 108.880 1.55 +QL8 C28 C25 C27 108.880 1.55 +QL8 C28 C25 C24 109.868 3.00 +QL8 C29 C25 C27 108.880 1.55 +QL8 C29 C25 C24 109.868 3.00 +QL8 C27 C25 C24 109.868 3.00 +QL8 C25 C27 H23 109.526 1.50 +QL8 C25 C27 H24 109.526 1.50 +QL8 C25 C27 H25 109.526 1.50 +QL8 H23 C27 H24 109.371 1.86 +QL8 H23 C27 H25 109.371 1.86 +QL8 H24 C27 H25 109.371 1.86 +QL8 C25 C29 H26 109.526 1.50 +QL8 C25 C29 H27 109.526 1.50 +QL8 C25 C29 H28 109.526 1.50 +QL8 H26 C29 H27 109.371 1.86 +QL8 H26 C29 H28 109.371 1.86 +QL8 H27 C29 H28 109.371 1.86 +QL8 C24 N26 C30 122.593 1.91 +QL8 C24 N26 H29 118.726 3.00 +QL8 C30 N26 H29 118.680 1.65 +QL8 N26 C30 O32 122.232 1.50 +QL8 N26 C30 C31 116.343 2.17 +QL8 O32 C30 C31 121.426 2.07 +QL8 C30 C31 C33 113.606 3.00 +QL8 C30 C31 H30 108.979 1.50 +QL8 C30 C31 H31 108.979 1.50 +QL8 C33 C31 H30 109.269 1.50 +QL8 C33 C31 H31 109.269 1.50 +QL8 H30 C31 H31 107.705 2.23 +QL8 O34 C33 C31 114.925 3.00 +QL8 O34 C33 H32 109.495 1.50 +QL8 O34 C33 H33 109.495 1.50 +QL8 C31 C33 H32 108.817 1.50 +QL8 C31 C33 H33 108.817 1.50 +QL8 H32 C33 H33 108.496 1.95 +QL8 C35 O34 C33 112.999 2.48 +QL8 O34 C35 C36 109.770 3.00 +QL8 O34 C35 H34 109.645 1.50 +QL8 O34 C35 H35 109.645 1.50 +QL8 C36 C35 H34 109.687 1.50 +QL8 C36 C35 H35 109.687 1.50 +QL8 H34 C35 H35 108.266 1.87 +QL8 C35 C36 O37 109.770 3.00 +QL8 C35 C36 H36 109.687 1.50 +QL8 C35 C36 H37 109.687 1.50 +QL8 O37 C36 H36 109.645 1.50 +QL8 O37 C36 H37 109.645 1.50 +QL8 H36 C36 H37 108.266 1.87 +QL8 C36 O37 C38 112.877 3.00 +QL8 O37 C38 C71 109.770 3.00 +QL8 O37 C38 H38 109.645 1.50 +QL8 O37 C38 H39 109.645 1.50 +QL8 C71 C38 H38 109.687 1.50 +QL8 C71 C38 H39 109.687 1.50 +QL8 H38 C38 H39 108.266 1.87 +QL8 C38 C71 O78 109.770 3.00 +QL8 C38 C71 H40 109.687 1.50 +QL8 C38 C71 H41 109.687 1.50 +QL8 O78 C71 H40 109.645 1.50 +QL8 O78 C71 H41 109.645 1.50 +QL8 H40 C71 H41 108.266 1.87 +QL8 C71 O78 C79 112.877 3.00 +QL8 O78 C79 C80 109.770 3.00 +QL8 O78 C79 H42 109.645 1.50 +QL8 O78 C79 H43 109.645 1.50 +QL8 C80 C79 H42 109.687 1.50 +QL8 C80 C79 H43 109.687 1.50 +QL8 H42 C79 H43 108.266 1.87 +QL8 C79 C80 O81 109.770 3.00 +QL8 C79 C80 H44 109.687 1.50 +QL8 C79 C80 H45 109.687 1.50 +QL8 O81 C80 H44 109.645 1.50 +QL8 O81 C80 H45 109.645 1.50 +QL8 H44 C80 H45 108.266 1.87 +QL8 C82 O81 C80 112.877 3.00 +QL8 O81 C82 C83 109.770 3.00 +QL8 O81 C82 H46 109.645 1.50 +QL8 O81 C82 H47 109.645 1.50 +QL8 C83 C82 H46 109.687 1.50 +QL8 C83 C82 H47 109.687 1.50 +QL8 H46 C82 H47 108.266 1.87 +QL8 O84 C83 C82 109.770 3.00 +QL8 O84 C83 H48 109.645 1.50 +QL8 O84 C83 H49 109.645 1.50 +QL8 C82 C83 H48 109.687 1.50 +QL8 C82 C83 H49 109.687 1.50 +QL8 H48 C83 H49 108.266 1.87 +QL8 C85 O84 C83 112.877 3.00 +QL8 C86 C85 O84 109.770 3.00 +QL8 C86 C85 H50 109.687 1.50 +QL8 C86 C85 H51 109.687 1.50 +QL8 O84 C85 H50 109.645 1.50 +QL8 O84 C85 H51 109.645 1.50 +QL8 H50 C85 H51 108.266 1.87 +QL8 O87 C86 C85 109.770 3.00 +QL8 O87 C86 H52 109.645 1.50 +QL8 O87 C86 H53 109.645 1.50 +QL8 C85 C86 H52 109.687 1.50 +QL8 C85 C86 H53 109.687 1.50 +QL8 H52 C86 H53 108.266 1.87 +QL8 C88 O87 C86 112.439 2.54 +QL8 C89 C88 O87 112.318 2.62 +QL8 C89 C88 H54 109.612 1.50 +QL8 C89 C88 H55 109.612 1.50 +QL8 O87 C88 H54 108.941 1.50 +QL8 O87 C88 H55 108.941 1.50 +QL8 H54 C88 H55 108.267 1.56 QL8 C90 C89 C88 180.000 3.00 -QL8 C75 C90 C89 177.148 2.11 -QL8 C74 C75 C76 118.414 1.50 -QL8 C74 C75 C90 120.793 1.50 -QL8 C76 C75 C90 120.793 1.50 -QL8 C77 C76 C75 121.228 1.50 -QL8 C77 C76 H56 119.206 1.50 -QL8 C75 C76 H56 119.566 1.50 -QL8 C70 C77 C76 119.666 1.50 -QL8 C70 C77 H57 120.149 1.50 -QL8 C76 C77 H57 120.186 1.50 -QL8 C73 C74 C75 121.228 1.50 -QL8 C73 C74 H58 119.206 1.50 -QL8 C75 C74 H58 119.566 1.50 -QL8 C70 C73 C74 119.666 1.50 -QL8 C70 C73 H59 120.149 1.50 -QL8 C74 C73 H59 120.186 1.50 -QL8 O69 C70 C73 120.101 3.00 -QL8 O69 C70 C77 120.101 3.00 -QL8 C73 C70 C77 119.799 1.50 -QL8 C68 O69 C70 118.103 1.50 -QL8 C67 C68 O69 108.230 2.17 -QL8 C67 C68 H60 111.148 2.43 -QL8 C67 C68 H61 111.148 2.43 -QL8 O69 C68 H60 109.943 1.50 -QL8 O69 C68 H61 109.943 1.50 -QL8 H60 C68 H61 108.474 1.50 -QL8 C66 C67 C68 112.546 1.50 -QL8 C66 C67 H62 108.882 1.50 -QL8 C66 C67 H63 108.882 1.50 -QL8 C68 C67 H62 108.663 1.50 -QL8 C68 C67 H63 108.663 1.50 -QL8 H62 C67 H63 108.352 1.50 -QL8 C67 C66 C63 113.585 1.50 -QL8 C67 C66 H64 108.831 1.50 -QL8 C67 C66 H65 108.831 1.50 -QL8 C63 C66 H64 108.883 1.50 -QL8 C63 C66 H65 108.883 1.50 -QL8 H64 C66 H65 107.724 1.50 -QL8 S62 C63 C66 121.244 3.00 -QL8 S62 C63 C64 108.409 3.00 -QL8 C66 C63 C64 130.347 3.00 -QL8 N65 C64 C63 109.144 2.56 -QL8 N65 C64 C91 122.120 1.69 -QL8 C63 C64 C91 128.735 3.00 -QL8 C64 C91 O93 117.574 1.50 -QL8 C64 C91 O92 117.574 1.50 -QL8 O93 C91 O92 124.852 1.50 -QL8 C61 S62 C63 108.409 3.00 -QL8 N46 C61 S62 122.224 3.00 -QL8 N46 C61 N65 129.367 1.97 -QL8 S62 C61 N65 108.409 3.00 -QL8 C61 N65 C64 105.629 1.50 -QL8 C45 N46 C47 114.249 2.92 -QL8 C45 N46 C61 122.876 3.00 -QL8 C47 N46 C61 122.876 3.00 -QL8 C48 C47 N46 110.160 1.50 -QL8 C48 C47 H67 109.708 1.50 -QL8 C48 C47 H68 109.708 1.50 -QL8 N46 C47 H67 109.337 1.50 -QL8 N46 C47 H68 109.337 1.50 -QL8 H67 C47 H68 108.200 1.50 -QL8 C43 C48 C47 111.407 1.50 -QL8 C43 C48 H69 109.345 1.50 -QL8 C43 C48 H70 109.345 1.50 -QL8 C47 C48 H69 109.445 1.50 -QL8 C47 C48 H70 109.445 1.50 -QL8 H69 C48 H70 107.965 1.50 -QL8 C44 C43 C42 119.464 1.50 -QL8 C44 C43 C48 120.682 1.63 -QL8 C42 C43 C48 119.854 1.50 -QL8 C41 C42 C43 118.888 1.50 -QL8 C41 C42 C45 121.445 1.50 -QL8 C43 C42 C45 119.668 2.13 -QL8 C42 C45 N46 110.656 2.18 -QL8 C42 C45 H71 109.233 1.50 -QL8 C42 C45 H72 109.233 1.50 -QL8 N46 C45 H71 108.912 1.50 -QL8 N46 C45 H72 108.912 1.50 -QL8 H71 C45 H72 107.808 1.50 -QL8 C39 C44 C43 121.024 1.50 -QL8 C39 C44 H73 119.699 1.50 -QL8 C43 C44 H73 119.277 1.50 -QL8 C40 C39 C44 120.150 1.50 -QL8 C40 C39 H74 119.971 1.50 -QL8 C44 C39 H74 119.879 1.50 -QL8 C39 C40 C41 121.120 1.50 -QL8 C39 C40 H75 119.509 1.50 -QL8 C41 C40 H75 119.371 1.50 -QL8 C40 C41 C49 119.050 2.75 -QL8 C40 C41 C42 119.356 1.50 -QL8 C49 C41 C42 121.595 2.29 -QL8 N51 C49 C41 116.451 2.16 -QL8 N51 C49 O50 122.712 1.50 -QL8 C41 C49 O50 120.837 1.52 -QL8 C52 N51 C49 124.630 2.96 -QL8 C52 N51 H76 116.833 2.70 -QL8 C49 N51 H76 118.536 1.72 -QL8 N53 C52 N51 128.892 3.00 -QL8 N53 C52 S56 108.216 3.00 -QL8 N51 C52 S56 122.892 3.00 -QL8 C54 N53 C52 106.262 1.50 -QL8 C57 C54 N53 130.344 1.50 -QL8 C57 C54 C55 120.566 1.92 -QL8 N53 C54 C55 109.090 1.50 -QL8 C54 C55 C60 120.566 1.92 -QL8 C54 C55 S56 108.216 3.00 -QL8 C60 C55 S56 131.219 3.00 -QL8 C55 S56 C52 108.216 3.00 -QL8 C58 C57 C54 117.961 1.50 -QL8 C58 C57 H77 121.153 1.50 -QL8 C54 C57 H77 120.885 1.50 -QL8 C57 C58 C59 121.524 1.50 -QL8 C57 C58 H78 119.184 1.50 -QL8 C59 C58 H78 119.292 1.50 -QL8 C58 C59 C60 120.956 1.50 -QL8 C58 C59 H79 119.506 1.50 -QL8 C60 C59 H79 119.539 1.50 -QL8 C59 C60 C55 118.428 1.50 -QL8 C59 C60 H80 120.653 1.50 -QL8 C55 C60 H80 120.920 1.50 +QL8 C75 C90 C89 180.000 3.00 +QL8 C74 C75 C76 118.530 1.50 +QL8 C74 C75 C90 120.735 1.50 +QL8 C76 C75 C90 120.735 1.50 +QL8 C77 C76 C75 121.100 1.50 +QL8 C77 C76 H56 119.270 1.50 +QL8 C75 C76 H56 119.631 1.50 +QL8 C70 C77 C76 119.710 1.50 +QL8 C70 C77 H57 120.121 1.50 +QL8 C76 C77 H57 120.169 1.50 +QL8 C73 C74 C75 121.100 1.50 +QL8 C73 C74 H58 119.270 1.50 +QL8 C75 C74 H58 119.631 1.50 +QL8 C70 C73 C74 119.710 1.50 +QL8 C70 C73 H59 120.121 1.50 +QL8 C74 C73 H59 120.169 1.50 +QL8 O69 C70 C73 120.075 3.00 +QL8 O69 C70 C77 120.075 3.00 +QL8 C73 C70 C77 119.850 1.50 +QL8 C68 O69 C70 118.039 1.50 +QL8 C67 C68 O69 107.906 1.50 +QL8 C67 C68 H60 110.539 2.34 +QL8 C67 C68 H61 110.539 2.34 +QL8 O69 C68 H60 109.949 1.50 +QL8 O69 C68 H61 109.949 1.50 +QL8 H60 C68 H61 108.429 1.50 +QL8 C66 C67 C68 112.572 1.50 +QL8 C66 C67 H62 108.913 1.50 +QL8 C66 C67 H63 108.913 1.50 +QL8 C68 C67 H62 108.913 1.50 +QL8 C68 C67 H63 108.913 1.50 +QL8 H62 C67 H63 108.081 1.50 +QL8 C67 C66 C63 114.254 1.78 +QL8 C67 C66 H64 108.796 1.50 +QL8 C67 C66 H65 108.796 1.50 +QL8 C63 C66 H64 108.766 1.50 +QL8 C63 C66 H65 108.766 1.50 +QL8 H64 C66 H65 107.534 1.50 +QL8 S62 C63 C66 121.335 2.06 +QL8 S62 C63 C64 109.490 3.00 +QL8 C66 C63 C64 129.175 3.00 +QL8 N65 C64 C63 110.735 3.00 +QL8 N65 C64 C91 120.255 1.78 +QL8 C63 C64 C91 129.011 1.50 +QL8 C64 C91 O93 117.666 2.35 +QL8 C64 C91 O92 117.666 2.35 +QL8 O93 C91 O92 124.668 1.50 +QL8 C61 S62 C63 99.418 2.32 +QL8 N46 C61 S62 121.879 1.50 +QL8 N46 C61 N65 124.204 1.50 +QL8 S62 C61 N65 113.917 1.50 +QL8 C61 N65 C64 106.440 3.00 +QL8 C45 N46 C47 116.730 3.00 +QL8 C45 N46 C61 121.635 3.00 +QL8 C47 N46 C61 121.635 3.00 +QL8 C48 C47 N46 111.938 1.50 +QL8 C48 C47 H67 109.673 1.50 +QL8 C48 C47 H68 109.673 1.50 +QL8 N46 C47 H67 109.319 1.50 +QL8 N46 C47 H68 109.319 1.50 +QL8 H67 C47 H68 108.223 1.50 +QL8 C43 C48 C47 111.478 2.17 +QL8 C43 C48 H69 109.482 1.50 +QL8 C43 C48 H70 109.482 1.50 +QL8 C47 C48 H69 109.325 1.50 +QL8 C47 C48 H70 109.325 1.50 +QL8 H69 C48 H70 107.748 2.84 +QL8 C44 C43 C42 119.392 1.50 +QL8 C44 C43 C48 120.464 2.19 +QL8 C42 C43 C48 120.144 1.75 +QL8 C41 C42 C43 119.332 2.06 +QL8 C41 C42 C45 118.782 1.50 +QL8 C43 C42 C45 121.886 3.00 +QL8 C42 C45 N46 111.183 2.33 +QL8 C42 C45 H71 109.310 1.50 +QL8 C42 C45 H72 109.310 1.50 +QL8 N46 C45 H71 109.066 2.16 +QL8 N46 C45 H72 109.066 2.16 +QL8 H71 C45 H72 107.923 1.50 +QL8 C39 C44 C43 120.981 1.50 +QL8 C39 C44 H73 119.702 1.50 +QL8 C43 C44 H73 119.316 1.50 +QL8 C40 C39 C44 120.020 1.50 +QL8 C40 C39 H74 120.047 1.50 +QL8 C44 C39 H74 119.932 1.50 +QL8 C39 C40 C41 120.964 1.91 +QL8 C39 C40 H75 119.533 1.50 +QL8 C41 C40 H75 119.504 1.50 +QL8 C40 C41 C49 118.694 3.00 +QL8 C40 C41 C42 119.310 1.50 +QL8 C49 C41 C42 121.996 3.00 +QL8 N51 C49 C41 116.691 3.00 +QL8 N51 C49 O50 121.796 2.42 +QL8 C41 C49 O50 121.512 2.12 +QL8 C52 N51 C49 123.832 2.54 +QL8 C52 N51 H76 116.506 3.00 +QL8 C49 N51 H76 119.662 3.00 +QL8 N53 C52 N51 120.887 1.50 +QL8 N53 C52 S56 117.261 1.50 +QL8 N51 C52 S56 121.851 1.50 +QL8 C54 N53 C52 109.673 1.50 +QL8 C57 C54 N53 125.176 1.50 +QL8 C57 C54 C55 119.520 1.50 +QL8 N53 C54 C55 115.305 1.50 +QL8 C54 C55 C60 121.335 1.50 +QL8 C54 C55 S56 109.699 1.50 +QL8 C60 C55 S56 128.966 1.50 +QL8 C55 S56 C52 88.062 1.50 +QL8 C58 C57 C54 118.701 1.50 +QL8 C58 C57 H77 121.083 1.50 +QL8 C54 C57 H77 120.216 1.50 +QL8 C57 C58 C59 121.526 1.50 +QL8 C57 C58 H78 119.178 1.50 +QL8 C59 C58 H78 119.296 1.50 +QL8 C58 C59 C60 121.017 1.50 +QL8 C58 C59 H79 119.420 1.50 +QL8 C60 C59 H79 119.562 1.50 +QL8 C59 C60 C55 117.901 1.50 +QL8 C59 C60 H80 121.088 1.50 +QL8 C55 C60 H80 121.011 1.50 loop_ _chem_comp_tor.comp_id @@ -720,101 +898,98 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QL8 const_21 S3 C4 N5 C1 0.000 10.0 2 -QL8 const_115 N5 C4 S3 C2 0.000 10.0 2 -QL8 sp2_sp2_19 O16 C14 N13 C12 0.000 5.0 2 -QL8 sp2_sp3_44 C14 N13 C12 C9 120.000 10.0 6 -QL8 sp2_sp3_32 C8 C9 C12 N13 -90.000 10.0 6 -QL8 const_27 C72 C1 C2 S3 180.000 10.0 2 -QL8 const_29 C1 C2 S3 C4 0.000 10.0 2 -QL8 sp2_sp3_25 N5 C1 C72 H16 150.000 10.0 6 -QL8 const_24 C72 C1 N5 C4 180.000 10.0 2 -QL8 const_118 C10 C11 C6 C2 180.000 10.0 2 -QL8 sp2_sp2_15 S3 C2 C6 C7 0.000 5.0 2 -QL8 const_sp2_sp2_3 C2 C6 C7 C8 180.000 5.0 2 -QL8 sp3_sp3_73 C18 C19 O22 H20 180.000 10.0 3 -QL8 sp3_sp3_20 N17 C18 C19 O22 180.000 10.0 3 -QL8 sp2_sp3_4 C21 N17 C18 C19 180.000 10.0 6 -QL8 sp3_sp3_58 C28 C25 C27 H23 60.000 10.0 3 -QL8 sp3_sp3_46 C28 C25 C29 H26 180.000 10.0 3 -QL8 sp2_sp2_31 O32 C30 N26 C24 0.000 5.0 2 -QL8 const_sp2_sp2_5 C6 C7 C8 C9 0.000 5.0 2 -QL8 sp2_sp3_80 N26 C30 C31 C33 120.000 10.0 6 -QL8 sp3_sp3_112 C30 C31 C33 O34 180.000 10.0 3 -QL8 sp3_sp3_100 C31 C33 O34 C35 180.000 10.0 3 -QL8 sp3_sp3_97 C36 C35 O34 C33 180.000 10.0 3 -QL8 sp3_sp3_103 O34 C35 C36 O37 180.000 10.0 3 -QL8 sp3_sp3_127 C35 C36 O37 C38 180.000 10.0 3 -QL8 sp3_sp3_130 C71 C38 O37 C36 180.000 10.0 3 -QL8 sp3_sp3_145 O37 C38 C71 O78 180.000 10.0 3 -QL8 sp3_sp3_154 C38 C71 O78 C79 180.000 10.0 3 -QL8 const_10 C7 C8 C9 C12 180.000 10.0 2 -QL8 sp3_sp3_160 C80 C79 O78 C71 180.000 10.0 3 -QL8 sp3_sp3_166 O78 C79 C80 O81 180.000 10.0 3 -QL8 sp3_sp3_178 C79 C80 O81 C82 180.000 10.0 3 -QL8 sp3_sp3_175 C83 C82 O81 C80 180.000 10.0 3 -QL8 sp3_sp3_181 O81 C82 C83 O84 180.000 10.0 3 -QL8 sp3_sp3_163 C82 C83 O84 C85 180.000 10.0 3 -QL8 sp3_sp3_157 C86 C85 O84 C83 180.000 10.0 3 -QL8 sp3_sp3_136 O84 C85 C86 O87 180.000 10.0 3 -QL8 sp3_sp3_133 C85 C86 O87 C88 180.000 10.0 3 -QL8 sp3_sp3_124 C89 C88 O87 C86 180.000 10.0 3 -QL8 const_14 C11 C10 C9 C12 180.000 10.0 2 -QL8 const_17 C9 C10 C11 C6 0.000 10.0 2 -QL8 sp3_sp3_121 C90 C89 C88 O87 180.000 10.0 3 -QL8 other_tor_3 C88 C89 C90 C75 180.000 10.0 1 -QL8 other_tor_1 C89 C90 C75 C74 90.000 10.0 1 -QL8 const_127 C90 C75 C76 C77 180.000 10.0 2 -QL8 const_94 C73 C74 C75 C90 180.000 10.0 2 -QL8 const_109 C75 C76 C77 C70 0.000 10.0 2 -QL8 const_107 O69 C70 C77 C76 180.000 10.0 2 -QL8 const_97 C70 C73 C74 C75 0.000 10.0 2 -QL8 const_103 O69 C70 C73 C74 180.000 10.0 2 -QL8 sp2_sp2_33 C73 C70 O69 C68 180.000 5.0 2 -QL8 sp3_sp3_94 C67 C68 O69 C70 180.000 10.0 3 -QL8 sp2_sp3_37 O16 C14 C15 C20 0.000 10.0 6 -QL8 sp2_sp3_59 C21 N17 C15 C14 -60.000 10.0 6 -QL8 sp3_sp3_4 C14 C15 C20 C19 -60.000 10.0 3 -QL8 sp3_sp3_85 C66 C67 C68 O69 180.000 10.0 3 -QL8 sp3_sp3_76 C63 C66 C67 C68 180.000 10.0 3 -QL8 sp2_sp3_74 S62 C63 C66 C67 -90.000 10.0 6 -QL8 const_124 C66 C63 C64 C91 0.000 10.0 2 -QL8 const_86 C66 C63 S62 C61 180.000 10.0 2 -QL8 sp2_sp2_37 N65 C64 C91 O93 0.000 5.0 2 -QL8 const_92 C91 C64 N65 C61 180.000 10.0 2 -QL8 const_88 N46 C61 S62 C63 180.000 10.0 2 -QL8 const_90 N46 C61 N65 C64 180.000 10.0 2 -QL8 sp2_sp2_21 S62 C61 N46 C45 180.000 5.0 2 -QL8 sp3_sp3_13 O22 C19 C20 C15 180.000 10.0 3 -QL8 sp2_sp3_49 C45 N46 C47 C48 0.000 10.0 6 -QL8 sp2_sp3_7 C47 N46 C45 C42 0.000 10.0 6 -QL8 sp3_sp3_28 N46 C47 C48 C43 60.000 10.0 3 -QL8 sp2_sp3_22 C44 C43 C48 C47 180.000 10.0 6 -QL8 const_51 C41 C42 C43 C44 0.000 10.0 2 -QL8 const_31 C42 C43 C44 C39 0.000 10.0 2 -QL8 sp2_sp3_16 C41 C42 C45 N46 180.000 10.0 6 -QL8 const_49 C49 C41 C42 C43 180.000 10.0 2 -QL8 const_35 C40 C39 C44 C43 0.000 10.0 2 -QL8 const_39 C44 C39 C40 C41 0.000 10.0 2 -QL8 const_44 C39 C40 C41 C49 180.000 10.0 2 -QL8 sp2_sp2_25 C24 C21 N17 C18 180.000 5.0 2 -QL8 sp2_sp3_64 O23 C21 C24 C25 180.000 10.0 6 -QL8 sp2_sp2_9 C40 C41 C49 N51 180.000 5.0 2 -QL8 sp2_sp2_7 O50 C49 N51 C52 0.000 5.0 2 -QL8 sp2_sp2_1 N53 C52 N51 C49 180.000 5.0 2 -QL8 const_56 N51 C52 N53 C54 180.000 10.0 2 -QL8 const_114 N51 C52 S56 C55 180.000 10.0 2 -QL8 const_58 C57 C54 N53 C52 180.000 10.0 2 -QL8 const_59 C57 C54 C55 C60 0.000 10.0 2 -QL8 const_67 N53 C54 C57 C58 180.000 10.0 2 -QL8 const_63 C54 C55 S56 C52 0.000 10.0 2 -QL8 const_81 C54 C55 C60 C59 0.000 10.0 2 -QL8 const_69 C54 C57 C58 C59 0.000 10.0 2 -QL8 sp3_sp3_65 C21 C24 C25 C28 -60.000 10.0 3 -QL8 sp2_sp3_67 C30 N26 C24 C25 0.000 10.0 6 -QL8 const_73 C57 C58 C59 C60 0.000 10.0 2 -QL8 const_77 C58 C59 C60 C55 0.000 10.0 2 -QL8 sp3_sp3_40 C29 C25 C28 H9 60.000 10.0 3 +QL8 const_0 S3 C4 N5 C1 0.000 0.0 1 +QL8 const_1 N5 C4 S3 C2 0.000 0.0 1 +QL8 sp2_sp2_1 O16 C14 N13 C12 0.000 5.0 2 +QL8 sp2_sp3_1 C14 N13 C12 C9 120.000 20.0 6 +QL8 sp2_sp3_2 C8 C9 C12 N13 -90.000 20.0 6 +QL8 const_2 C72 C1 C2 S3 180.000 0.0 1 +QL8 const_3 C1 C2 S3 C4 0.000 0.0 1 +QL8 sp2_sp3_3 N5 C1 C72 H16 150.000 20.0 6 +QL8 const_4 C72 C1 N5 C4 180.000 0.0 1 +QL8 const_5 C10 C11 C6 C2 180.000 0.0 1 +QL8 sp2_sp2_2 S3 C2 C6 C7 0.000 5.0 2 +QL8 const_6 C2 C6 C7 C8 180.000 0.0 1 +QL8 sp3_sp3_1 C18 C19 O22 H20 180.000 10.0 3 +QL8 sp3_sp3_2 N17 C18 C19 O22 180.000 10.0 3 +QL8 sp2_sp3_4 C21 N17 C18 C19 180.000 20.0 6 +QL8 sp3_sp3_3 C28 C25 C27 H23 60.000 10.0 3 +QL8 sp3_sp3_4 C28 C25 C29 H26 180.000 10.0 3 +QL8 sp2_sp2_3 O32 C30 N26 C24 0.000 5.0 2 +QL8 const_7 C6 C7 C8 C9 0.000 0.0 1 +QL8 sp2_sp3_5 N26 C30 C31 C33 120.000 20.0 6 +QL8 sp3_sp3_5 C30 C31 C33 O34 180.000 10.0 3 +QL8 sp3_sp3_6 C31 C33 O34 C35 180.000 10.0 3 +QL8 sp3_sp3_7 C36 C35 O34 C33 180.000 10.0 3 +QL8 sp3_sp3_8 O34 C35 C36 O37 180.000 10.0 3 +QL8 sp3_sp3_9 C35 C36 O37 C38 180.000 10.0 3 +QL8 sp3_sp3_10 C71 C38 O37 C36 180.000 10.0 3 +QL8 sp3_sp3_11 O37 C38 C71 O78 180.000 10.0 3 +QL8 sp3_sp3_12 C38 C71 O78 C79 180.000 10.0 3 +QL8 const_8 C7 C8 C9 C12 180.000 0.0 1 +QL8 sp3_sp3_13 C80 C79 O78 C71 180.000 10.0 3 +QL8 sp3_sp3_14 O78 C79 C80 O81 180.000 10.0 3 +QL8 sp3_sp3_15 C79 C80 O81 C82 180.000 10.0 3 +QL8 sp3_sp3_16 C83 C82 O81 C80 180.000 10.0 3 +QL8 sp3_sp3_17 O81 C82 C83 O84 180.000 10.0 3 +QL8 sp3_sp3_18 C82 C83 O84 C85 180.000 10.0 3 +QL8 sp3_sp3_19 C86 C85 O84 C83 180.000 10.0 3 +QL8 sp3_sp3_20 O84 C85 C86 O87 180.000 10.0 3 +QL8 sp3_sp3_21 C85 C86 O87 C88 180.000 10.0 3 +QL8 sp3_sp3_22 C89 C88 O87 C86 180.000 10.0 3 +QL8 const_9 C11 C10 C9 C12 180.000 0.0 1 +QL8 const_10 C9 C10 C11 C6 0.000 0.0 1 +QL8 const_11 C90 C75 C76 C77 180.000 0.0 1 +QL8 const_12 C73 C74 C75 C90 180.000 0.0 1 +QL8 const_13 C75 C76 C77 C70 0.000 0.0 1 +QL8 const_14 O69 C70 C77 C76 180.000 0.0 1 +QL8 const_15 C70 C73 C74 C75 0.000 0.0 1 +QL8 const_16 O69 C70 C73 C74 180.000 0.0 1 +QL8 sp2_sp2_4 C73 C70 O69 C68 180.000 5.0 2 +QL8 sp2_sp3_6 C67 C68 O69 C70 180.000 20.0 3 +QL8 sp2_sp3_7 O16 C14 C15 C20 0.000 20.0 6 +QL8 sp2_sp3_8 C21 N17 C15 C14 -60.000 20.0 6 +QL8 sp3_sp3_23 C14 C15 C20 C19 -60.000 10.0 3 +QL8 sp3_sp3_24 C66 C67 C68 O69 180.000 10.0 3 +QL8 sp3_sp3_25 C63 C66 C67 C68 180.000 10.0 3 +QL8 sp2_sp3_9 S62 C63 C66 C67 -90.000 20.0 6 +QL8 const_17 C66 C63 C64 C91 0.000 0.0 1 +QL8 const_18 C66 C63 S62 C61 180.000 0.0 1 +QL8 sp2_sp2_5 N65 C64 C91 O93 0.000 5.0 2 +QL8 const_19 C91 C64 N65 C61 180.000 0.0 1 +QL8 const_20 N46 C61 S62 C63 180.000 0.0 1 +QL8 const_21 N46 C61 N65 C64 180.000 0.0 1 +QL8 sp2_sp2_6 S62 C61 N46 C45 180.000 5.0 2 +QL8 sp3_sp3_26 O22 C19 C20 C15 180.000 10.0 3 +QL8 sp2_sp3_10 C45 N46 C47 C48 0.000 20.0 6 +QL8 sp2_sp3_11 C47 N46 C45 C42 0.000 20.0 6 +QL8 sp3_sp3_27 N46 C47 C48 C43 60.000 10.0 3 +QL8 sp2_sp3_12 C44 C43 C48 C47 180.000 20.0 6 +QL8 const_22 C41 C42 C43 C44 0.000 0.0 1 +QL8 const_23 C42 C43 C44 C39 0.000 0.0 1 +QL8 sp2_sp3_13 C41 C42 C45 N46 180.000 20.0 6 +QL8 const_24 C49 C41 C42 C43 180.000 0.0 1 +QL8 const_25 C40 C39 C44 C43 0.000 0.0 1 +QL8 const_26 C44 C39 C40 C41 0.000 0.0 1 +QL8 const_27 C39 C40 C41 C49 180.000 0.0 1 +QL8 sp2_sp2_7 C24 C21 N17 C18 180.000 5.0 2 +QL8 sp2_sp3_14 O23 C21 C24 C25 180.000 20.0 6 +QL8 sp2_sp2_8 C40 C41 C49 N51 180.000 5.0 2 +QL8 sp2_sp2_9 O50 C49 N51 C52 0.000 5.0 2 +QL8 sp2_sp2_10 N53 C52 N51 C49 180.000 5.0 2 +QL8 const_28 N51 C52 N53 C54 180.000 0.0 1 +QL8 const_29 N51 C52 S56 C55 180.000 0.0 1 +QL8 const_30 C57 C54 N53 C52 180.000 0.0 1 +QL8 const_31 C57 C54 C55 C60 0.000 0.0 1 +QL8 const_32 N53 C54 C57 C58 180.000 0.0 1 +QL8 const_33 C54 C55 S56 C52 0.000 0.0 1 +QL8 const_34 C54 C55 C60 C59 0.000 0.0 1 +QL8 const_35 C54 C57 C58 C59 0.000 0.0 1 +QL8 sp3_sp3_28 C21 C24 C25 C28 -60.000 10.0 3 +QL8 sp2_sp3_15 C30 N26 C24 C25 0.000 20.0 6 +QL8 const_36 C57 C58 C59 C60 0.000 0.0 1 +QL8 const_37 C58 C59 C60 C55 0.000 0.0 1 +QL8 sp3_sp3_29 C29 C25 C28 H9 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -834,112 +1009,174 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -QL8 plan-1 C52 0.020 -QL8 plan-1 C54 0.020 -QL8 plan-1 C55 0.020 -QL8 plan-1 C57 0.020 -QL8 plan-1 C58 0.020 -QL8 plan-1 C59 0.020 -QL8 plan-1 C60 0.020 -QL8 plan-1 H77 0.020 -QL8 plan-1 H78 0.020 -QL8 plan-1 H79 0.020 -QL8 plan-1 H80 0.020 -QL8 plan-1 N51 0.020 -QL8 plan-1 N53 0.020 -QL8 plan-1 S56 0.020 -QL8 plan-2 C1 0.020 -QL8 plan-2 C2 0.020 -QL8 plan-2 C4 0.020 -QL8 plan-2 C6 0.020 -QL8 plan-2 C72 0.020 -QL8 plan-2 H1 0.020 -QL8 plan-2 N5 0.020 -QL8 plan-2 S3 0.020 -QL8 plan-3 C10 0.020 -QL8 plan-3 C11 0.020 -QL8 plan-3 C12 0.020 -QL8 plan-3 C2 0.020 -QL8 plan-3 C6 0.020 -QL8 plan-3 C7 0.020 -QL8 plan-3 C8 0.020 -QL8 plan-3 C9 0.020 -QL8 plan-3 H15 0.020 -QL8 plan-3 H2 0.020 -QL8 plan-3 H3 0.020 -QL8 plan-3 H4 0.020 -QL8 plan-4 C70 0.020 -QL8 plan-4 C73 0.020 -QL8 plan-4 C74 0.020 -QL8 plan-4 C75 0.020 -QL8 plan-4 C76 0.020 -QL8 plan-4 C77 0.020 -QL8 plan-4 C90 0.020 -QL8 plan-4 H56 0.020 -QL8 plan-4 H57 0.020 -QL8 plan-4 H58 0.020 -QL8 plan-4 H59 0.020 -QL8 plan-4 O69 0.020 -QL8 plan-5 C61 0.020 -QL8 plan-5 C63 0.020 -QL8 plan-5 C64 0.020 -QL8 plan-5 C66 0.020 -QL8 plan-5 C91 0.020 -QL8 plan-5 N46 0.020 -QL8 plan-5 N65 0.020 -QL8 plan-5 S62 0.020 -QL8 plan-6 C39 0.020 -QL8 plan-6 C40 0.020 -QL8 plan-6 C41 0.020 -QL8 plan-6 C42 0.020 -QL8 plan-6 C43 0.020 -QL8 plan-6 C44 0.020 -QL8 plan-6 C45 0.020 -QL8 plan-6 C48 0.020 -QL8 plan-6 C49 0.020 -QL8 plan-6 H73 0.020 -QL8 plan-6 H74 0.020 -QL8 plan-6 H75 0.020 -QL8 plan-7 C21 0.020 -QL8 plan-7 C24 0.020 -QL8 plan-7 N17 0.020 -QL8 plan-7 O23 0.020 -QL8 plan-8 C14 0.020 -QL8 plan-8 C15 0.020 -QL8 plan-8 N13 0.020 -QL8 plan-8 O16 0.020 -QL8 plan-9 C12 0.020 -QL8 plan-9 C14 0.020 -QL8 plan-9 H12 0.020 -QL8 plan-9 N13 0.020 -QL8 plan-10 C15 0.020 -QL8 plan-10 C18 0.020 -QL8 plan-10 C21 0.020 -QL8 plan-10 N17 0.020 -QL8 plan-11 C24 0.020 -QL8 plan-11 C30 0.020 -QL8 plan-11 H29 0.020 -QL8 plan-11 N26 0.020 +QL8 plan-1 C1 0.020 +QL8 plan-1 C2 0.020 +QL8 plan-1 C4 0.020 +QL8 plan-1 C6 0.020 +QL8 plan-1 C72 0.020 +QL8 plan-1 H1 0.020 +QL8 plan-1 N5 0.020 +QL8 plan-1 S3 0.020 +QL8 plan-2 C10 0.020 +QL8 plan-2 C11 0.020 +QL8 plan-2 C12 0.020 +QL8 plan-2 C2 0.020 +QL8 plan-2 C6 0.020 +QL8 plan-2 C7 0.020 +QL8 plan-2 C8 0.020 +QL8 plan-2 C9 0.020 +QL8 plan-2 H15 0.020 +QL8 plan-2 H2 0.020 +QL8 plan-2 H3 0.020 +QL8 plan-2 H4 0.020 +QL8 plan-3 C70 0.020 +QL8 plan-3 C73 0.020 +QL8 plan-3 C74 0.020 +QL8 plan-3 C75 0.020 +QL8 plan-3 C76 0.020 +QL8 plan-3 C77 0.020 +QL8 plan-3 C90 0.020 +QL8 plan-3 H56 0.020 +QL8 plan-3 H57 0.020 +QL8 plan-3 H58 0.020 +QL8 plan-3 H59 0.020 +QL8 plan-3 O69 0.020 +QL8 plan-4 C61 0.020 +QL8 plan-4 C63 0.020 +QL8 plan-4 C64 0.020 +QL8 plan-4 C66 0.020 +QL8 plan-4 C91 0.020 +QL8 plan-4 N46 0.020 +QL8 plan-4 N65 0.020 +QL8 plan-4 S62 0.020 +QL8 plan-5 C39 0.020 +QL8 plan-5 C40 0.020 +QL8 plan-5 C41 0.020 +QL8 plan-5 C42 0.020 +QL8 plan-5 C43 0.020 +QL8 plan-5 C44 0.020 +QL8 plan-5 C45 0.020 +QL8 plan-5 C48 0.020 +QL8 plan-5 C49 0.020 +QL8 plan-5 H73 0.020 +QL8 plan-5 H74 0.020 +QL8 plan-5 H75 0.020 +QL8 plan-6 C52 0.020 +QL8 plan-6 C54 0.020 +QL8 plan-6 C55 0.020 +QL8 plan-6 C57 0.020 +QL8 plan-6 C60 0.020 +QL8 plan-6 N51 0.020 +QL8 plan-6 N53 0.020 +QL8 plan-6 S56 0.020 +QL8 plan-7 C54 0.020 +QL8 plan-7 C55 0.020 +QL8 plan-7 C57 0.020 +QL8 plan-7 C58 0.020 +QL8 plan-7 C59 0.020 +QL8 plan-7 C60 0.020 +QL8 plan-7 H77 0.020 +QL8 plan-7 H78 0.020 +QL8 plan-7 H79 0.020 +QL8 plan-7 H80 0.020 +QL8 plan-7 N53 0.020 +QL8 plan-7 S56 0.020 +QL8 plan-8 C21 0.020 +QL8 plan-8 C24 0.020 +QL8 plan-8 N17 0.020 +QL8 plan-8 O23 0.020 +QL8 plan-9 C14 0.020 +QL8 plan-9 C15 0.020 +QL8 plan-9 N13 0.020 +QL8 plan-9 O16 0.020 +QL8 plan-10 C12 0.020 +QL8 plan-10 C14 0.020 +QL8 plan-10 H12 0.020 +QL8 plan-10 N13 0.020 +QL8 plan-11 C15 0.020 +QL8 plan-11 C18 0.020 +QL8 plan-11 C21 0.020 +QL8 plan-11 N17 0.020 +QL8 plan-12 C24 0.020 QL8 plan-12 C30 0.020 -QL8 plan-12 C31 0.020 +QL8 plan-12 H29 0.020 QL8 plan-12 N26 0.020 -QL8 plan-12 O32 0.020 -QL8 plan-13 C64 0.020 -QL8 plan-13 C91 0.020 -QL8 plan-13 O92 0.020 -QL8 plan-13 O93 0.020 -QL8 plan-14 C45 0.020 -QL8 plan-14 C47 0.020 -QL8 plan-14 C61 0.020 -QL8 plan-14 N46 0.020 -QL8 plan-15 C41 0.020 -QL8 plan-15 C49 0.020 -QL8 plan-15 N51 0.020 -QL8 plan-15 O50 0.020 +QL8 plan-13 C30 0.020 +QL8 plan-13 C31 0.020 +QL8 plan-13 N26 0.020 +QL8 plan-13 O32 0.020 +QL8 plan-14 C64 0.020 +QL8 plan-14 C91 0.020 +QL8 plan-14 O92 0.020 +QL8 plan-14 O93 0.020 +QL8 plan-15 C45 0.020 +QL8 plan-15 C47 0.020 +QL8 plan-15 C61 0.020 +QL8 plan-15 N46 0.020 +QL8 plan-16 C41 0.020 QL8 plan-16 C49 0.020 -QL8 plan-16 C52 0.020 -QL8 plan-16 H76 0.020 QL8 plan-16 N51 0.020 +QL8 plan-16 O50 0.020 +QL8 plan-17 C49 0.020 +QL8 plan-17 C52 0.020 +QL8 plan-17 H76 0.020 +QL8 plan-17 N51 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QL8 ring-1 C4 YES +QL8 ring-1 C2 YES +QL8 ring-1 C1 YES +QL8 ring-1 N5 YES +QL8 ring-1 S3 YES +QL8 ring-2 C6 YES +QL8 ring-2 C7 YES +QL8 ring-2 C8 YES +QL8 ring-2 C10 YES +QL8 ring-2 C9 YES +QL8 ring-2 C11 YES +QL8 ring-3 C15 NO +QL8 ring-3 C20 NO +QL8 ring-3 C19 NO +QL8 ring-3 C18 NO +QL8 ring-3 N17 NO +QL8 ring-4 C75 YES +QL8 ring-4 C76 YES +QL8 ring-4 C77 YES +QL8 ring-4 C74 YES +QL8 ring-4 C73 YES +QL8 ring-4 C70 YES +QL8 ring-5 C63 YES +QL8 ring-5 C64 YES +QL8 ring-5 S62 YES +QL8 ring-5 C61 YES +QL8 ring-5 N65 YES +QL8 ring-6 N46 NO +QL8 ring-6 C47 NO +QL8 ring-6 C48 NO +QL8 ring-6 C43 NO +QL8 ring-6 C42 NO +QL8 ring-6 C45 NO +QL8 ring-7 C43 YES +QL8 ring-7 C42 YES +QL8 ring-7 C44 YES +QL8 ring-7 C39 YES +QL8 ring-7 C40 YES +QL8 ring-7 C41 YES +QL8 ring-8 C52 YES +QL8 ring-8 N53 YES +QL8 ring-8 C54 YES +QL8 ring-8 C55 YES +QL8 ring-8 S56 YES +QL8 ring-9 C54 YES +QL8 ring-9 C55 YES +QL8 ring-9 C57 YES +QL8 ring-9 C58 YES +QL8 ring-9 C59 YES +QL8 ring-9 C60 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -947,19 +1184,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -QL8 InChI InChI 1.03 InChI=1S/C68H80N8O14S3/c1-45-60(91-44-70-45)49-20-16-47(17-21-49)41-69-63(80)55-40-50(77)42-76(55)64(81)61(68(2,3)4)72-58(78)25-29-85-31-33-87-35-37-89-39-38-88-36-34-86-32-30-84-27-8-10-46-18-22-51(23-19-46)90-28-9-15-57-59(65(82)83)73-67(93-57)75-26-24-48-11-7-12-52(53(48)43-75)62(79)74-66-71-54-13-5-6-14-56(54)92-66/h5-7,11-14,16-23,44,50,55,61,77H,9,15,24-43H2,1-4H3,(H,69,80)(H,72,78)(H,82,83)(H,71,74,79)/t50-,55+,61-/m1/s1 -QL8 InChIKey InChI 1.03 LOJJAKUNUJJOKC-MXEISZGISA-N -QL8 SMILES_CANONICAL CACTVS 3.385 Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCC#Cc4ccc(OCCCc5sc(nc5C(O)=O)N6CCc7cccc(C(=O)Nc8sc9ccccc9n8)c7C6)cc4)C(C)(C)C)cc2 -QL8 SMILES CACTVS 3.385 Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)CCOCCOCCOCCOCCOCCOCC#Cc4ccc(OCCCc5sc(nc5C(O)=O)N6CCc7cccc(C(=O)Nc8sc9ccccc9n8)c7C6)cc4)C(C)(C)C)cc2 -QL8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCOCCOCCOCCOCCOCCOCC#Cc4ccc(cc4)OCCCc5c(nc(s5)N6CCc7cccc(c7C6)C(=O)Nc8nc9ccccc9s8)C(=O)O)O -QL8 SMILES "OpenEye OEToolkits" 2.0.7 Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCOCCOCCOCCOCCOCCOCC#Cc4ccc(cc4)OCCCc5c(nc(s5)N6CCc7cccc(c7C6)C(=O)Nc8nc9ccccc9s8)C(=O)O)O +QL8 InChI InChI 1.03 "InChI=1S/C68H80N8O14S3/c1-45-60(91-44-70-45)49-20-16-47(17-21-49)41-69-63(80)55-40-50(77)42-76(55)64(81)61(68(2,3)4)72-58(78)25-29-85-31-33-87-35-37-89-39-38-88-36-34-86-32-30-84-27-8-10-46-18-22-51(23-19-46)90-28-9-15-57-59(65(82)83)73-67(93-57)75-26-24-48-11-7-12-52(53(48)43-75)62(79)74-66-71-54-13-5-6-14-56(54)92-66/h5-7,11-14,16-23,44,50,55,61,77H,9,15,24-43H2,1-4H3,(H,69,80)(H,72,78)(H,82,83)(H,71,74,79)/t50-,55+,61-/m1/s1" +QL8 InChIKey InChI 1.03 LOJJAKUNUJJOKC-MXEISZGISA-N +QL8 SMILES_CANONICAL CACTVS 3.385 "Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCC#Cc4ccc(OCCCc5sc(nc5C(O)=O)N6CCc7cccc(C(=O)Nc8sc9ccccc9n8)c7C6)cc4)C(C)(C)C)cc2" +QL8 SMILES CACTVS 3.385 "Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)CCOCCOCCOCCOCCOCCOCC#Cc4ccc(OCCCc5sc(nc5C(O)=O)N6CCc7cccc(C(=O)Nc8sc9ccccc9n8)c7C6)cc4)C(C)(C)C)cc2" +QL8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCOCCOCCOCCOCCOCCOCC#Cc4ccc(cc4)OCCCc5c(nc(s5)N6CCc7cccc(c7C6)C(=O)Nc8nc9ccccc9s8)C(=O)O)O" +QL8 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCOCCOCCOCCOCCOCCOCC#Cc4ccc(cc4)OCCCc5c(nc(s5)N6CCc7cccc(c7C6)C(=O)Nc8nc9ccccc9s8)C(=O)O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -QL8 acedrg 243 "dictionary generator" -QL8 acedrg_database 11 "data source" -QL8 rdkit 2017.03.2 "Chemoinformatics tool" -QL8 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QL8 acedrg 326 "dictionary generator" +QL8 acedrg_database 12 "data source" +QL8 rdkit 2023.03.3 "Chemoinformatics tool" +QL8 servalcat 0.4.120 'optimization tool' diff --git a/q/QLH.cif b/q/QLH.cif index a47b6ae22..6f2bbbe96 100644 --- a/q/QLH.cif +++ b/q/QLH.cif @@ -7,107 +7,151 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -QLH QLH 5-[(3~{R},5~{S})-3-azanyl-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile NON-POLYMER 38 23 . +QLH QLH "5-[(3~{R},5~{S})-3-azanyl-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile" NON-POLYMER 38 23 . data_comp_QLH loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QLH C1 C CR16 0 136.108 0.026 40.110 -QLH C2 C CR16 0 135.414 0.527 41.205 -QLH C3 C CR6 0 134.110 0.143 41.463 -QLH C8 C CR16 0 131.580 -2.013 40.048 -QLH C9 C CR16 0 132.198 -2.577 38.913 -QLH C10 C CR16 0 133.481 -2.224 38.625 -QLH C12 C CSP 0 133.421 0.683 42.608 -QLH C14 C CH2 0 137.171 -2.500 38.233 -QLH C15 C CH1 0 136.842 -3.567 37.173 -QLH C16 C CH2 0 136.791 -2.951 35.778 -QLH C19 C CT 0 135.853 -1.094 34.339 -QLH C4 C CR6 0 135.521 -0.880 39.228 -QLH C5 C CR66 0 134.167 -1.306 39.462 -QLH C6 C CR66 0 133.459 -0.783 40.594 -QLH N7 N NRD6 0 132.165 -1.154 40.865 -QLH N11 N NR6 0 136.248 -1.364 38.136 -QLH N13 N NSP 0 132.939 1.087 43.571 -QLH C17 C CH1 0 135.858 -1.742 35.723 -QLH C18 C CH2 0 136.221 -0.734 36.810 -QLH N20 N NT2 0 137.800 -4.680 37.210 -QLH F21 F F 0 135.513 -1.955 33.376 -QLH F22 F F 0 134.987 -0.079 34.257 -QLH F23 F F 0 137.048 -0.601 34.001 -QLH H1 H H 0 136.991 0.305 39.960 -QLH H2 H H 0 135.840 1.143 41.786 -QLH H3 H H 0 130.692 -2.264 40.240 -QLH H4 H H 0 131.730 -3.186 38.366 -QLH H5 H H 0 133.914 -2.588 37.877 -QLH H6 H H 0 137.110 -2.901 39.133 -QLH H7 H H 0 138.097 -2.182 38.102 -QLH H8 H H 0 135.944 -3.929 37.371 -QLH H9 H H 0 136.485 -3.621 35.146 -QLH H10 H H 0 137.687 -2.678 35.519 -QLH H11 H H 0 134.944 -2.066 35.901 -QLH H12 H H 0 137.101 -0.349 36.622 -QLH H13 H H 0 135.568 -0.004 36.812 -QLH H14 H H 0 137.862 -5.000 38.037 -QLH H15 H H 0 138.603 -4.399 36.953 +QLH C1 C1 C CR16 0 136.154 -0.309 40.277 +QLH C2 C2 C CR16 0 135.540 0.144 41.427 +QLH C3 C3 C CR6 0 134.193 -0.041 41.635 +QLH C8 C4 C CR16 0 131.367 -1.483 39.964 +QLH C9 C5 C CR16 0 131.889 -1.999 38.771 +QLH C10 C6 C CR16 0 133.220 -1.858 38.523 +QLH C12 C7 C CSP 0 133.554 0.440 42.837 +QLH C14 C8 C CH2 0 137.318 -2.335 38.232 +QLH C15 C9 C CH1 0 137.287 -3.457 37.157 +QLH C16 C10 C CH2 0 137.102 -2.839 35.767 +QLH C19 C11 C CT 0 135.775 -1.290 34.254 +QLH C4 C12 C CR6 0 135.491 -1.011 39.300 +QLH C5 C13 C CR66 0 134.051 -1.177 39.448 +QLH C6 C14 C CR66 0 133.424 -0.712 40.646 +QLH N7 N1 N N20 0 132.086 -0.870 40.882 +QLH N11 N2 N NH0 0 136.196 -1.389 38.101 +QLH N13 N3 N NSP 0 133.047 0.822 43.793 +QLH C17 C15 C CH1 0 135.874 -1.920 35.648 +QLH C18 C16 C CH2 0 135.877 -0.866 36.760 +QLH N20 N4 N N32 0 138.475 -4.309 37.195 +QLH F21 F1 F F 0 135.696 -2.202 33.274 +QLH F22 F2 F F 0 134.689 -0.517 34.112 +QLH F23 F3 F F 0 136.824 -0.511 33.948 +QLH H1 H1 H H 0 137.077 -0.163 40.175 +QLH H2 H2 H H 0 136.050 0.592 42.084 +QLH H3 H3 H H 0 130.445 -1.585 40.127 +QLH H4 H4 H H 0 131.328 -2.434 38.153 +QLH H5 H5 H H 0 133.585 -2.204 37.731 +QLH H6 H6 H H 0 138.165 -1.842 38.156 +QLH H7 H7 H H 0 137.297 -2.752 39.123 +QLH H8 H8 H H 0 136.496 -4.032 37.338 +QLH H9 H9 H H 0 137.910 -2.326 35.537 +QLH H10 H10 H H 0 137.017 -3.566 35.109 +QLH H11 H11 H H 0 135.071 -2.480 35.770 +QLH H12 H12 H H 0 134.989 -0.430 36.783 +QLH H13 H13 H H 0 136.539 -0.165 36.533 +QLH H14 H14 H H 0 138.521 -4.748 37.965 +QLH H15 H15 H H 0 139.227 -3.843 37.095 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QLH C1 C[6a](C[6a]C[6a,6a]N[6])(C[6a]C[6a]H)(H){1|C<2>,2|C<3>,2|C<4>} +QLH C2 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|N<2>,1|N<3>} +QLH C3 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(CN){1|H<1>,3|C<3>} +QLH C8 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +QLH C9 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +QLH C10 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +QLH C12 C(C[6a]C[6a,6a]C[6a])(N) +QLH C14 C[6](N[6]C[6a]C[6])(C[6]C[6]HN)(H)2{1|C<4>,2|C<3>,4|H<1>} +QLH C15 C[6](C[6]C[6]HH)(C[6]N[6]HH)(NHH)(H){1|C<3>,1|H<1>,2|C<4>} +QLH C16 C[6](C[6]C[6]CH)(C[6]C[6]HN)(H)2{1|N<3>,4|H<1>} +QLH C19 C(C[6]C[6]2H)(F)3 +QLH C4 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(N[6]C[6]2){1|N<2>,2|C<3>,2|C<4>,6|H<1>} +QLH C5 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]N[6])(C[6a]C[6a]H){1|C<2>,2|C<3>,2|C<4>,2|H<1>} +QLH C6 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C)(N[6a]C[6a]){1|N<3>,2|C<3>,3|H<1>} +QLH N7 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>} +QLH N11 N[6](C[6a]C[6a,6a]C[6a])(C[6]C[6]HH)2{1|N<3>,2|C<4>,3|C<3>,3|H<1>} +QLH N13 N(CC[6a]) +QLH C17 C[6](C[6]C[6]HH)(C[6]N[6]HH)(CF3)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>} +QLH C18 C[6](N[6]C[6a]C[6])(C[6]C[6]CH)(H)2{1|C<4>,2|C<3>,4|H<1>} +QLH N20 N(C[6]C[6]2H)(H)2 +QLH F21 F(CC[6]FF) +QLH F22 F(CC[6]FF) +QLH F23 F(CC[6]FF) +QLH H1 H(C[6a]C[6a]2) +QLH H2 H(C[6a]C[6a]2) +QLH H3 H(C[6a]C[6a]N[6a]) +QLH H4 H(C[6a]C[6a]2) +QLH H5 H(C[6a]C[6a,6a]C[6a]) +QLH H6 H(C[6]C[6]N[6]H) +QLH H7 H(C[6]C[6]N[6]H) +QLH H8 H(C[6]C[6]2N) +QLH H9 H(C[6]C[6]2H) +QLH H10 H(C[6]C[6]2H) +QLH H11 H(C[6]C[6]2C) +QLH H12 H(C[6]C[6]N[6]H) +QLH H13 H(C[6]C[6]N[6]H) +QLH H14 H(NC[6]H) +QLH H15 H(NC[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -QLH C19 F21 SINGLE n 1.336 0.0100 1.336 0.0100 -QLH C19 F23 SINGLE n 1.336 0.0100 1.336 0.0100 -QLH C19 F22 SINGLE n 1.336 0.0100 1.336 0.0100 -QLH C19 C17 SINGLE n 1.526 0.0100 1.526 0.0100 -QLH C16 C17 SINGLE n 1.526 0.0100 1.526 0.0100 -QLH C17 C18 SINGLE n 1.522 0.0100 1.522 0.0100 -QLH C15 C16 SINGLE n 1.525 0.0112 1.525 0.0112 -QLH N11 C18 SINGLE n 1.463 0.0105 1.463 0.0105 -QLH C15 N20 SINGLE n 1.470 0.0107 1.470 0.0107 -QLH C14 C15 SINGLE n 1.538 0.0178 1.538 0.0178 -QLH C14 N11 SINGLE n 1.463 0.0105 1.463 0.0105 -QLH C4 N11 SINGLE n 1.387 0.0200 1.387 0.0200 -QLH C9 C10 SINGLE y 1.359 0.0100 1.359 0.0100 -QLH C10 C5 DOUBLE y 1.415 0.0100 1.415 0.0100 -QLH C8 C9 DOUBLE y 1.406 0.0100 1.406 0.0100 -QLH C4 C5 SINGLE y 1.425 0.0132 1.425 0.0132 -QLH C1 C4 DOUBLE y 1.385 0.0135 1.385 0.0135 -QLH C5 C6 SINGLE y 1.423 0.0143 1.423 0.0143 -QLH C8 N7 SINGLE y 1.317 0.0100 1.317 0.0100 -QLH C1 C2 SINGLE y 1.385 0.0105 1.385 0.0105 -QLH C6 N7 DOUBLE y 1.366 0.0117 1.366 0.0117 -QLH C3 C6 SINGLE y 1.423 0.0104 1.423 0.0104 -QLH C2 C3 DOUBLE y 1.382 0.0100 1.382 0.0100 -QLH C3 C12 SINGLE n 1.440 0.0100 1.440 0.0100 -QLH C12 N13 TRIPLE n 1.149 0.0200 1.149 0.0200 -QLH C1 H1 SINGLE n 1.082 0.0130 0.938 0.0107 -QLH C2 H2 SINGLE n 1.082 0.0130 0.948 0.0200 -QLH C8 H3 SINGLE n 1.082 0.0130 0.943 0.0200 -QLH C9 H4 SINGLE n 1.082 0.0130 0.942 0.0187 -QLH C10 H5 SINGLE n 1.082 0.0130 0.940 0.0117 -QLH C14 H6 SINGLE n 1.089 0.0100 0.987 0.0100 -QLH C14 H7 SINGLE n 1.089 0.0100 0.987 0.0100 -QLH C15 H8 SINGLE n 1.089 0.0100 0.988 0.0199 -QLH C16 H9 SINGLE n 1.089 0.0100 0.971 0.0181 -QLH C16 H10 SINGLE n 1.089 0.0100 0.971 0.0181 -QLH C17 H11 SINGLE n 1.089 0.0100 0.988 0.0159 -QLH C18 H12 SINGLE n 1.089 0.0100 0.979 0.0100 -QLH C18 H13 SINGLE n 1.089 0.0100 0.979 0.0100 -QLH N20 H14 SINGLE n 1.036 0.0160 0.889 0.0200 -QLH N20 H15 SINGLE n 1.036 0.0160 0.889 0.0200 +QLH C19 F21 SINGLE n 1.341 0.0100 1.341 0.0100 +QLH C19 F23 SINGLE n 1.341 0.0100 1.341 0.0100 +QLH C19 F22 SINGLE n 1.341 0.0100 1.341 0.0100 +QLH C19 C17 SINGLE n 1.521 0.0123 1.521 0.0123 +QLH C16 C17 SINGLE n 1.531 0.0100 1.531 0.0100 +QLH C17 C18 SINGLE n 1.521 0.0104 1.521 0.0104 +QLH C15 C16 SINGLE n 1.526 0.0125 1.526 0.0125 +QLH N11 C18 SINGLE n 1.460 0.0101 1.460 0.0101 +QLH C15 N20 SINGLE n 1.459 0.0113 1.459 0.0113 +QLH C14 C15 SINGLE n 1.538 0.0174 1.538 0.0174 +QLH C14 N11 SINGLE n 1.460 0.0101 1.460 0.0101 +QLH C4 N11 SINGLE n 1.420 0.0125 1.420 0.0125 +QLH C9 C10 SINGLE y 1.362 0.0100 1.362 0.0100 +QLH C10 C5 DOUBLE y 1.415 0.0100 1.415 0.0100 +QLH C8 C9 DOUBLE y 1.402 0.0103 1.402 0.0103 +QLH C4 C5 SINGLE y 1.442 0.0100 1.442 0.0100 +QLH C1 C4 DOUBLE y 1.366 0.0100 1.366 0.0100 +QLH C5 C6 SINGLE y 1.421 0.0187 1.421 0.0187 +QLH C8 N7 SINGLE y 1.317 0.0104 1.317 0.0104 +QLH C1 C2 SINGLE y 1.382 0.0104 1.382 0.0104 +QLH C6 N7 DOUBLE y 1.367 0.0100 1.367 0.0100 +QLH C3 C6 SINGLE y 1.425 0.0100 1.425 0.0100 +QLH C2 C3 DOUBLE y 1.380 0.0100 1.380 0.0100 +QLH C3 C12 SINGLE n 1.444 0.0129 1.444 0.0129 +QLH C12 N13 TRIPLE n 1.147 0.0187 1.147 0.0187 +QLH C1 H1 SINGLE n 1.085 0.0150 0.940 0.0100 +QLH C2 H2 SINGLE n 1.085 0.0150 0.945 0.0193 +QLH C8 H3 SINGLE n 1.085 0.0150 0.942 0.0200 +QLH C9 H4 SINGLE n 1.085 0.0150 0.941 0.0183 +QLH C10 H5 SINGLE n 1.085 0.0150 0.942 0.0160 +QLH C14 H6 SINGLE n 1.092 0.0100 0.983 0.0160 +QLH C14 H7 SINGLE n 1.092 0.0100 0.983 0.0160 +QLH C15 H8 SINGLE n 1.092 0.0100 0.994 0.0100 +QLH C16 H9 SINGLE n 1.092 0.0100 0.984 0.0105 +QLH C16 H10 SINGLE n 1.092 0.0100 0.984 0.0105 +QLH C17 H11 SINGLE n 1.092 0.0100 0.986 0.0200 +QLH C18 H12 SINGLE n 1.092 0.0100 0.990 0.0100 +QLH C18 H13 SINGLE n 1.092 0.0100 0.990 0.0100 +QLH N20 H14 SINGLE n 1.018 0.0520 0.886 0.0200 +QLH N20 H15 SINGLE n 1.018 0.0520 0.886 0.0200 loop_ _chem_comp_angle.comp_id @@ -116,77 +160,77 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QLH C4 C1 C2 120.708 1.50 -QLH C4 C1 H1 119.656 1.50 -QLH C2 C1 H1 119.636 1.50 -QLH C1 C2 C3 121.014 1.50 -QLH C1 C2 H2 119.671 1.50 -QLH C3 C2 H2 119.315 1.50 -QLH C6 C3 C2 120.508 1.50 -QLH C6 C3 C12 119.673 1.50 -QLH C2 C3 C12 119.819 1.50 -QLH C9 C8 N7 123.813 1.50 -QLH C9 C8 H3 118.316 1.50 -QLH N7 C8 H3 117.871 1.50 -QLH C10 C9 C8 118.492 1.50 -QLH C10 C9 H4 120.894 1.50 -QLH C8 C9 H4 120.614 1.50 -QLH C9 C10 C5 120.350 1.50 -QLH C9 C10 H5 120.296 1.50 -QLH C5 C10 H5 119.354 1.50 -QLH C3 C12 N13 177.968 1.50 -QLH C15 C14 N11 110.160 1.50 -QLH C15 C14 H6 109.558 1.50 -QLH C15 C14 H7 109.558 1.50 -QLH N11 C14 H6 109.564 1.50 -QLH N11 C14 H7 109.564 1.50 -QLH H6 C14 H7 108.194 1.50 -QLH C16 C15 N20 110.671 1.99 -QLH C16 C15 C14 111.124 1.57 -QLH C16 C15 H8 107.655 1.50 -QLH N20 C15 C14 111.865 2.42 -QLH N20 C15 H8 108.113 1.50 -QLH C14 C15 H8 108.170 1.50 -QLH C17 C16 C15 112.144 1.50 -QLH C17 C16 H9 109.162 1.50 -QLH C17 C16 H10 109.162 1.50 -QLH C15 C16 H9 109.341 1.50 -QLH C15 C16 H10 109.341 1.50 -QLH H9 C16 H10 108.190 1.50 -QLH F21 C19 F23 106.112 1.50 -QLH F21 C19 F22 106.112 1.50 -QLH F21 C19 C17 111.854 1.50 -QLH F23 C19 F22 106.112 1.50 -QLH F23 C19 C17 111.854 1.50 -QLH F22 C19 C17 111.854 1.50 -QLH N11 C4 C5 119.547 1.50 -QLH N11 C4 C1 121.831 1.87 -QLH C5 C4 C1 118.622 1.58 -QLH C10 C5 C4 121.944 1.50 -QLH C10 C5 C6 118.992 1.50 -QLH C4 C5 C6 119.064 1.50 -QLH C5 C6 N7 121.603 1.50 -QLH C5 C6 C3 120.085 1.50 -QLH N7 C6 C3 118.312 1.50 -QLH C8 N7 C6 116.751 1.50 -QLH C18 N11 C14 113.262 1.54 -QLH C18 N11 C4 123.369 1.59 -QLH C14 N11 C4 123.369 1.59 -QLH C19 C17 C16 111.427 1.50 -QLH C19 C17 C18 110.979 1.50 -QLH C19 C17 H11 107.734 1.50 -QLH C16 C17 C18 110.259 1.53 -QLH C16 C17 H11 107.583 1.50 -QLH C18 C17 H11 107.951 1.92 -QLH C17 C18 N11 110.160 1.50 -QLH C17 C18 H12 109.808 1.50 -QLH C17 C18 H13 109.808 1.50 -QLH N11 C18 H12 109.564 1.50 -QLH N11 C18 H13 109.564 1.50 -QLH H12 C18 H13 108.194 1.50 -QLH C15 N20 H14 109.984 3.00 -QLH C15 N20 H15 109.984 3.00 -QLH H14 N20 H15 108.673 3.00 +QLH C4 C1 C2 121.245 1.50 +QLH C4 C1 H1 119.092 1.50 +QLH C2 C1 H1 119.662 1.50 +QLH C1 C2 C3 121.002 1.50 +QLH C1 C2 H2 119.726 1.50 +QLH C3 C2 H2 119.272 1.50 +QLH C6 C3 C2 120.014 1.92 +QLH C6 C3 C12 119.318 3.00 +QLH C2 C3 C12 120.668 3.00 +QLH C9 C8 N7 123.778 1.50 +QLH C9 C8 H3 118.330 1.50 +QLH N7 C8 H3 117.892 1.50 +QLH C10 C9 C8 118.580 1.50 +QLH C10 C9 H4 120.817 1.50 +QLH C8 C9 H4 120.603 1.50 +QLH C9 C10 C5 120.377 1.50 +QLH C9 C10 H5 120.214 1.50 +QLH C5 C10 H5 119.409 1.50 +QLH C3 C12 N13 180.000 3.00 +QLH C15 C14 N11 110.732 1.50 +QLH C15 C14 H6 109.449 1.50 +QLH C15 C14 H7 109.449 1.50 +QLH N11 C14 H6 109.612 1.50 +QLH N11 C14 H7 109.612 1.50 +QLH H6 C14 H7 108.063 1.50 +QLH C16 C15 N20 110.692 3.00 +QLH C16 C15 C14 109.711 1.50 +QLH C16 C15 H8 107.760 1.78 +QLH N20 C15 C14 112.180 1.54 +QLH N20 C15 H8 108.172 1.50 +QLH C14 C15 H8 108.174 1.50 +QLH C17 C16 C15 112.660 3.00 +QLH C17 C16 H9 109.154 1.50 +QLH C17 C16 H10 109.154 1.50 +QLH C15 C16 H9 109.360 1.50 +QLH C15 C16 H10 109.360 1.50 +QLH H9 C16 H10 108.013 1.50 +QLH F21 C19 F23 106.129 1.50 +QLH F21 C19 F22 106.129 1.50 +QLH F21 C19 C17 112.677 1.50 +QLH F23 C19 F22 106.129 1.50 +QLH F23 C19 C17 112.677 1.50 +QLH F22 C19 C17 112.677 1.50 +QLH N11 C4 C5 118.478 1.50 +QLH N11 C4 C1 122.314 1.50 +QLH C5 C4 C1 119.208 2.65 +QLH C10 C5 C4 122.108 1.50 +QLH C10 C5 C6 118.983 1.50 +QLH C4 C5 C6 118.909 1.50 +QLH C5 C6 N7 121.653 1.50 +QLH C5 C6 C3 119.622 1.62 +QLH N7 C6 C3 118.726 1.60 +QLH C8 N7 C6 116.629 1.50 +QLH C18 N11 C14 116.968 3.00 +QLH C18 N11 C4 121.516 3.00 +QLH C14 N11 C4 121.516 3.00 +QLH C19 C17 C16 110.559 2.03 +QLH C19 C17 C18 110.997 2.25 +QLH C19 C17 H11 107.338 1.50 +QLH C16 C17 C18 109.614 1.50 +QLH C16 C17 H11 107.539 2.72 +QLH C18 C17 H11 107.955 2.58 +QLH C17 C18 N11 111.449 1.50 +QLH C17 C18 H12 109.758 1.87 +QLH C17 C18 H13 109.758 1.87 +QLH N11 C18 H12 109.612 1.50 +QLH N11 C18 H13 109.612 1.50 +QLH H12 C18 H13 107.974 1.50 +QLH C15 N20 H14 109.379 3.00 +QLH C15 N20 H15 109.379 3.00 +QLH H14 N20 H15 108.175 3.00 loop_ _chem_comp_tor.comp_id @@ -198,27 +242,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QLH const_37 C4 C1 C2 C3 0.000 10.0 2 -QLH const_20 C2 C1 C4 N11 180.000 10.0 2 -QLH sp3_sp3_37 C16 C17 C19 F21 180.000 10.0 3 -QLH const_26 N11 C4 C5 C10 0.000 10.0 2 -QLH sp2_sp2_1 C5 C4 N11 C18 180.000 5.0 2 -QLH const_13 C10 C5 C6 N7 0.000 10.0 2 -QLH const_17 C5 C6 N7 C8 0.000 10.0 2 -QLH sp2_sp3_1 C14 N11 C18 C17 0.000 10.0 6 -QLH sp3_sp3_31 C19 C17 C18 N11 180.000 10.0 3 -QLH const_32 C1 C2 C3 C12 180.000 10.0 2 -QLH const_29 C12 C3 C6 C5 180.000 10.0 2 -QLH other_tor_1 N13 C12 C3 C6 90.000 10.0 1 -QLH const_35 C9 C8 N7 C6 0.000 10.0 2 -QLH const_sp2_sp2_1 N7 C8 C9 C10 0.000 5.0 2 -QLH const_sp2_sp2_5 C5 C10 C9 C8 0.000 5.0 2 -QLH const_10 C9 C10 C5 C4 180.000 10.0 2 -QLH sp2_sp3_7 C18 N11 C14 C15 0.000 10.0 6 -QLH sp3_sp3_2 N11 C14 C15 N20 180.000 10.0 3 -QLH sp3_sp3_46 C16 C15 N20 H14 180.000 10.0 3 -QLH sp3_sp3_13 N20 C15 C16 C17 180.000 10.0 3 -QLH sp3_sp3_20 C15 C16 C17 C19 180.000 10.0 3 +QLH const_0 C4 C1 C2 C3 0.000 0.0 1 +QLH const_1 C2 C1 C4 N11 180.000 0.0 1 +QLH sp3_sp3_1 C16 C17 C19 F21 180.000 10.0 3 +QLH const_2 N11 C4 C5 C10 0.000 0.0 1 +QLH sp2_sp2_1 C5 C4 N11 C18 180.000 5.0 2 +QLH const_3 C10 C5 C6 N7 0.000 0.0 1 +QLH const_4 C5 C6 N7 C8 0.000 0.0 1 +QLH sp2_sp3_1 C14 N11 C18 C17 0.000 20.0 6 +QLH sp3_sp3_2 C19 C17 C18 N11 180.000 10.0 3 +QLH const_5 C1 C2 C3 C12 180.000 0.0 1 +QLH const_6 C12 C3 C6 C5 180.000 0.0 1 +QLH const_7 C9 C8 N7 C6 0.000 0.0 1 +QLH const_8 N7 C8 C9 C10 0.000 0.0 1 +QLH const_9 C5 C10 C9 C8 0.000 0.0 1 +QLH const_10 C9 C10 C5 C4 180.000 0.0 1 +QLH sp2_sp3_2 C18 N11 C14 C15 0.000 20.0 6 +QLH sp3_sp3_3 N11 C14 C15 N20 180.000 10.0 3 +QLH sp3_sp3_4 C16 C15 N20 H14 180.000 10.0 3 +QLH sp3_sp3_5 N20 C15 C16 C17 180.000 10.0 3 +QLH sp3_sp3_6 C15 C16 C17 C19 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -229,35 +272,65 @@ _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign QLH chir_1 C15 N20 C14 C16 negative -QLH chir_2 C19 F21 F23 F22 both -QLH chir_3 C17 C19 C18 C16 positive +QLH chir_2 C17 C19 C18 C16 positive +QLH chir_3 C19 F21 F23 F22 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -QLH plan-1 C1 0.020 +QLH plan-1 C1 0.020 QLH plan-1 C10 0.020 QLH plan-1 C12 0.020 -QLH plan-1 C2 0.020 -QLH plan-1 C3 0.020 -QLH plan-1 C4 0.020 -QLH plan-1 C5 0.020 -QLH plan-1 C6 0.020 -QLH plan-1 C8 0.020 -QLH plan-1 C9 0.020 -QLH plan-1 H1 0.020 -QLH plan-1 H2 0.020 -QLH plan-1 H3 0.020 -QLH plan-1 H4 0.020 -QLH plan-1 H5 0.020 +QLH plan-1 C2 0.020 +QLH plan-1 C3 0.020 +QLH plan-1 C4 0.020 +QLH plan-1 C5 0.020 +QLH plan-1 C6 0.020 +QLH plan-1 H1 0.020 +QLH plan-1 H2 0.020 QLH plan-1 N11 0.020 -QLH plan-1 N7 0.020 -QLH plan-2 C14 0.020 -QLH plan-2 C18 0.020 -QLH plan-2 C4 0.020 -QLH plan-2 N11 0.020 +QLH plan-1 N7 0.020 +QLH plan-2 C10 0.020 +QLH plan-2 C3 0.020 +QLH plan-2 C4 0.020 +QLH plan-2 C5 0.020 +QLH plan-2 C6 0.020 +QLH plan-2 C8 0.020 +QLH plan-2 C9 0.020 +QLH plan-2 H3 0.020 +QLH plan-2 H4 0.020 +QLH plan-2 H5 0.020 +QLH plan-2 N7 0.020 +QLH plan-3 C14 0.020 +QLH plan-3 C18 0.020 +QLH plan-3 C4 0.020 +QLH plan-3 N11 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QLH ring-1 C1 YES +QLH ring-1 C2 YES +QLH ring-1 C3 YES +QLH ring-1 C4 YES +QLH ring-1 C5 YES +QLH ring-1 C6 YES +QLH ring-2 C8 YES +QLH ring-2 C9 YES +QLH ring-2 C10 YES +QLH ring-2 C5 YES +QLH ring-2 C6 YES +QLH ring-2 N7 YES +QLH ring-3 C14 NO +QLH ring-3 C15 NO +QLH ring-3 C16 NO +QLH ring-3 N11 NO +QLH ring-3 C17 NO +QLH ring-3 C18 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -265,19 +338,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -QLH InChI InChI 1.03 InChI=1S/C16H15F3N4/c17-16(18,19)11-6-12(21)9-23(8-11)14-4-3-10(7-20)15-13(14)2-1-5-22-15/h1-5,11-12H,6,8-9,21H2/t11-,12+/m0/s1 -QLH InChIKey InChI 1.03 BJXYHBKEQFQVES-NWDGAFQWSA-N -QLH SMILES_CANONICAL CACTVS 3.385 N[C@@H]1C[C@@H](CN(C1)c2ccc(C#N)c3ncccc23)C(F)(F)F -QLH SMILES CACTVS 3.385 N[CH]1C[CH](CN(C1)c2ccc(C#N)c3ncccc23)C(F)(F)F -QLH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc2c(ccc(c2nc1)C#N)N3C[C@H](C[C@H](C3)N)C(F)(F)F -QLH SMILES "OpenEye OEToolkits" 2.0.7 c1cc2c(ccc(c2nc1)C#N)N3CC(CC(C3)N)C(F)(F)F +QLH InChI InChI 1.03 "InChI=1S/C16H15F3N4/c17-16(18,19)11-6-12(21)9-23(8-11)14-4-3-10(7-20)15-13(14)2-1-5-22-15/h1-5,11-12H,6,8-9,21H2/t11-,12+/m0/s1" +QLH InChIKey InChI 1.03 BJXYHBKEQFQVES-NWDGAFQWSA-N +QLH SMILES_CANONICAL CACTVS 3.385 "N[C@@H]1C[C@@H](CN(C1)c2ccc(C#N)c3ncccc23)C(F)(F)F" +QLH SMILES CACTVS 3.385 "N[CH]1C[CH](CN(C1)c2ccc(C#N)c3ncccc23)C(F)(F)F" +QLH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(ccc(c2nc1)C#N)N3C[C@H](C[C@H](C3)N)C(F)(F)F" +QLH SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(ccc(c2nc1)C#N)N3CC(CC(C3)N)C(F)(F)F" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -QLH acedrg 243 "dictionary generator" -QLH acedrg_database 11 "data source" -QLH rdkit 2017.03.2 "Chemoinformatics tool" -QLH refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QLH acedrg 326 "dictionary generator" +QLH acedrg_database 12 "data source" +QLH rdkit 2023.03.3 "Chemoinformatics tool" +QLH servalcat 0.4.120 'optimization tool' diff --git a/q/QLN.cif b/q/QLN.cif index dfb8e9481..2613623d0 100644 --- a/q/QLN.cif +++ b/q/QLN.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,122 +7,174 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -QLN QLN "3-[2-[(~{E})-2-(4-ethynylphenyl)ethenyl]-4-oxidanylidene-quinazolin-3-yl]benzoic acid" NON-POLYMER 45 30 . -# +QLN QLN "3-[2-[(~{E})-2-(4-ethynylphenyl)ethenyl]-4-oxidanylidene-quinazolin-3-yl]benzoic acid" NON-POLYMER 45 30 . + data_comp_QLN -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QLN C01 C CR66 0 -14.302 -27.347 69.108 -QLN N02 N NR6 0 -15.965 -25.597 68.943 -QLN O03 O O 0 -13.784 -25.130 68.422 -QLN C04 C CR16 0 -12.976 -27.850 69.001 -QLN N05 N NRD6 0 -16.647 -27.775 69.649 -QLN O06 O OC -1 -16.067 -19.928 70.369 -QLN C07 C CR16 0 -12.724 -29.166 69.307 -QLN O08 O O 0 -17.512 -21.185 71.453 -QLN C09 C CR16 0 -13.769 -30.014 69.724 -QLN C10 C CR16 0 -15.051 -29.551 69.833 -QLN C11 C CR66 0 -15.351 -28.211 69.530 -QLN C12 C CR6 0 -14.607 -25.954 68.792 -QLN C13 C CR6 0 -16.321 -24.224 68.641 -QLN C14 C CR6 0 -16.938 -26.517 69.366 -QLN C15 C CR16 0 -16.607 -23.860 67.335 -QLN C16 C CR16 0 -16.947 -22.543 67.052 -QLN C17 C CR16 0 -16.999 -21.601 68.070 -QLN C18 C CR6 0 -16.712 -21.964 69.384 -QLN C19 C CR16 0 -16.372 -23.281 69.667 -QLN C20 C C 0 -16.768 -20.950 70.485 -QLN C21 C C1 0 -18.361 -26.088 69.510 -QLN C22 C C1 0 -18.947 -25.767 70.657 -QLN C23 C CR6 0 -20.389 -25.654 70.906 -QLN C24 C CR16 0 -20.981 -26.271 72.010 -QLN C25 C CR16 0 -22.344 -26.168 72.249 -QLN C26 C CR6 0 -23.165 -25.437 71.383 -QLN C27 C CR16 0 -22.576 -24.817 70.276 -QLN C28 C CR16 0 -21.215 -24.927 70.046 -QLN C29 C CSP 0 -24.581 -25.326 71.626 -QLN C30 C CSP 0 -25.734 -25.208 71.839 -QLN H1 H H 0 -12.276 -27.292 68.725 -QLN H3 H H 0 -11.845 -29.504 69.238 -QLN H4 H H 0 -13.583 -30.916 69.931 -QLN H5 H H 0 -15.741 -30.129 70.114 -QLN H6 H H 0 -16.571 -24.500 66.649 -QLN H7 H H 0 -17.143 -22.287 66.169 -QLN H8 H H 0 -17.230 -20.711 67.870 -QLN H9 H H 0 -16.177 -23.538 70.543 -QLN H10 H H 0 -18.885 -26.042 68.728 -QLN H11 H H 0 -18.377 -25.591 71.393 -QLN H12 H H 0 -20.443 -26.767 72.603 -QLN H13 H H 0 -22.719 -26.593 73.000 -QLN H14 H H 0 -23.110 -24.321 69.681 -QLN H15 H H 0 -20.838 -24.503 69.295 -QLN H16 H H 0 -26.655 -25.026 71.939 +QLN C01 C1 C CR66 0 -3.556 -1.349 1.392 +QLN N02 N1 N NH0 0 -2.100 0.244 0.270 +QLN O03 O1 O O 0 -4.336 0.707 0.535 +QLN C04 C2 C CR16 0 -4.799 -1.744 1.898 +QLN N05 N2 N N20 0 -1.194 -1.820 1.065 +QLN O06 O2 O OC -1 0.630 4.528 0.993 +QLN C07 C3 C CR16 0 -4.916 -2.943 2.554 +QLN O08 O3 O O 0 0.057 5.878 -0.646 +QLN C09 C4 C CR16 0 -3.796 -3.770 2.717 +QLN C10 C5 C CR16 0 -2.582 -3.396 2.221 +QLN C11 C6 C CR66 0 -2.443 -2.170 1.550 +QLN C12 C7 C CR6 0 -3.421 -0.085 0.685 +QLN C13 C8 C CR6 0 -1.938 1.493 -0.471 +QLN C14 C9 C CR6 0 -1.034 -0.662 0.441 +QLN C15 C10 C CR16 0 -2.732 1.772 -1.570 +QLN C16 C11 C CR16 0 -2.592 2.979 -2.222 +QLN C17 C12 C CR16 0 -1.735 3.950 -1.735 +QLN C18 C13 C CR6 0 -0.982 3.716 -0.588 +QLN C19 C14 C CR16 0 -1.128 2.497 0.055 +QLN C20 C15 C C 0 -0.038 4.775 -0.045 +QLN C21 C16 C C1 0 0.341 -0.434 -0.029 +QLN C22 C17 C C1 0 1.448 -1.191 0.147 +QLN C23 C18 C CR6 0 2.848 -0.987 -0.282 +QLN C24 C19 C CR16 0 3.777 -1.996 -0.015 +QLN C25 C20 C CR16 0 5.099 -1.878 -0.387 +QLN C26 C21 C CR6 0 5.552 -0.741 -1.049 +QLN C27 C22 C CR16 0 4.639 0.272 -1.325 +QLN C28 C23 C CR16 0 3.315 0.149 -0.952 +QLN C29 C24 C CSP 0 6.936 -0.616 -1.440 +QLN C30 C25 C CSP 0 8.062 -0.514 -1.758 +QLN H1 H1 H H 0 -5.552 -1.197 1.792 +QLN H3 H3 H H 0 -5.753 -3.212 2.898 +QLN H4 H4 H H 0 -3.881 -4.594 3.170 +QLN H5 H5 H H 0 -1.829 -3.954 2.337 +QLN H6 H6 H H 0 -3.300 1.110 -1.920 +QLN H7 H7 H H 0 -3.094 3.152 -2.999 +QLN H8 H8 H H 0 -1.664 4.772 -2.187 +QLN H9 H9 H H 0 -0.626 2.307 0.817 +QLN H10 H10 H H 0 0.490 0.319 -0.566 +QLN H11 H11 H H 0 1.300 -1.988 0.631 +QLN H12 H12 H H 0 3.494 -2.775 0.432 +QLN H13 H13 H H 0 5.702 -2.576 -0.191 +QLN H14 H14 H H 0 4.926 1.051 -1.773 +QLN H15 H15 H H 0 2.717 0.849 -1.148 +QLN H16 H16 H H 0 8.966 -0.432 -2.013 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QLN C01 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){2|H<1>,3|C<3>} +QLN N02 N[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(C[6a]N[6a]C){2|H<1>,4|C<3>} +QLN O03 O(C[6a]C[6a,6a]N[6a]) +QLN C04 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<1>} +QLN N05 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]C){1|H<1>,4|C<3>} +QLN O06 O(CC[6a]O) +QLN C07 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +QLN O08 O(CC[6a]O) +QLN C09 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +QLN C10 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +QLN C11 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|N<3>,1|O<1>,2|C<3>,2|H<1>} +QLN C12 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O){1|H<1>,1|N<2>,5|C<3>} +QLN C13 C[6a](C[6a]C[6a]H)2(N[6a]C[6a]2){1|H<1>,1|N<2>,1|O<1>,4|C<3>} +QLN C14 C[6a](N[6a]C[6a,6a])(N[6a]C[6a]2)(CCH){1|O<1>,4|C<3>} +QLN C15 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +QLN C16 C[6a](C[6a]C[6a]H)2(H){1|N<3>,2|C<3>} +QLN C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +QLN C18 C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|N<3>} +QLN C19 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +QLN C20 C(C[6a]C[6a]2)(O)2 +QLN C21 C(C[6a]N[6a]2)(CC[6a]H)(H) +QLN C22 C(C[6a]C[6a]2)(CC[6a]H)(H) +QLN C23 C[6a](C[6a]C[6a]H)2(CCH){1|C<3>,2|H<1>} +QLN C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +QLN C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +QLN C26 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +QLN C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +QLN C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +QLN C29 C(C[6a]C[6a]2)(CH) +QLN C30 C(CC[6a])(H) +QLN H1 H(C[6a]C[6a,6a]C[6a]) +QLN H3 H(C[6a]C[6a]2) +QLN H4 H(C[6a]C[6a]2) +QLN H5 H(C[6a]C[6a,6a]C[6a]) +QLN H6 H(C[6a]C[6a]2) +QLN H7 H(C[6a]C[6a]2) +QLN H8 H(C[6a]C[6a]2) +QLN H9 H(C[6a]C[6a]2) +QLN H10 H(CC[6a]C) +QLN H11 H(CC[6a]C) +QLN H12 H(C[6a]C[6a]2) +QLN H13 H(C[6a]C[6a]2) +QLN H14 H(C[6a]C[6a]2) +QLN H15 H(C[6a]C[6a]2) +QLN H16 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -QLN C15 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 -QLN C16 C17 SINGLE y 1.384 0.0100 1.384 0.0100 -QLN C13 C15 SINGLE y 1.383 0.0100 1.383 0.0100 -QLN O03 C12 DOUBLE n 1.220 0.0100 1.220 0.0100 -QLN C04 C07 DOUBLE y 1.371 0.0100 1.371 0.0100 -QLN C01 C04 SINGLE y 1.418 0.0111 1.418 0.0111 -QLN C07 C09 SINGLE y 1.403 0.0120 1.403 0.0120 -QLN C01 C12 SINGLE y 1.457 0.0100 1.457 0.0100 -QLN N02 C12 SINGLE y 1.400 0.0122 1.400 0.0122 -QLN C01 C11 DOUBLE y 1.419 0.0129 1.419 0.0129 -QLN C17 C18 DOUBLE y 1.389 0.0100 1.389 0.0100 -QLN C09 C10 DOUBLE y 1.363 0.0103 1.363 0.0103 -QLN N02 C13 SINGLE n 1.447 0.0100 1.447 0.0100 -QLN C13 C19 DOUBLE y 1.391 0.0102 1.391 0.0102 -QLN N02 C14 SINGLE y 1.396 0.0100 1.396 0.0100 -QLN C10 C11 SINGLE y 1.403 0.0100 1.403 0.0100 -QLN N05 C11 SINGLE y 1.372 0.0100 1.372 0.0100 -QLN N05 C14 DOUBLE y 1.315 0.0129 1.315 0.0129 -QLN C14 C21 SINGLE n 1.488 0.0200 1.488 0.0200 -QLN C21 C22 DOUBLE n 1.327 0.0183 1.327 0.0183 -QLN C18 C19 SINGLE y 1.387 0.0100 1.387 0.0100 -QLN C18 C20 SINGLE n 1.498 0.0200 1.498 0.0200 -QLN C27 C28 DOUBLE y 1.381 0.0100 1.381 0.0100 -QLN C23 C28 SINGLE y 1.393 0.0100 1.393 0.0100 -QLN C22 C23 SINGLE n 1.468 0.0100 1.468 0.0100 -QLN C26 C27 SINGLE y 1.396 0.0100 1.396 0.0100 -QLN O08 C20 DOUBLE n 1.244 0.0200 1.244 0.0200 -QLN O06 C20 SINGLE n 1.244 0.0200 1.244 0.0200 -QLN C23 C24 DOUBLE y 1.393 0.0100 1.393 0.0100 -QLN C26 C29 SINGLE n 1.441 0.0159 1.441 0.0159 -QLN C25 C26 DOUBLE y 1.396 0.0100 1.396 0.0100 -QLN C24 C25 SINGLE y 1.383 0.0120 1.383 0.0120 -QLN C29 C30 TRIPLE n 1.177 0.0147 1.177 0.0147 -QLN C04 H1 SINGLE n 1.082 0.0130 0.937 0.0161 -QLN C07 H3 SINGLE n 1.082 0.0130 0.944 0.0184 -QLN C09 H4 SINGLE n 1.082 0.0130 0.944 0.0200 -QLN C10 H5 SINGLE n 1.082 0.0130 0.943 0.0197 -QLN C15 H6 SINGLE n 1.082 0.0130 0.939 0.0200 -QLN C16 H7 SINGLE n 1.082 0.0130 0.940 0.0164 -QLN C17 H8 SINGLE n 1.082 0.0130 0.941 0.0168 -QLN C19 H9 SINGLE n 1.082 0.0130 0.934 0.0100 -QLN C21 H10 SINGLE n 1.082 0.0130 0.943 0.0200 -QLN C22 H11 SINGLE n 1.082 0.0130 0.948 0.0200 -QLN C24 H12 SINGLE n 1.082 0.0130 0.941 0.0168 -QLN C25 H13 SINGLE n 1.082 0.0130 0.941 0.0168 -QLN C27 H14 SINGLE n 1.082 0.0130 0.941 0.0168 -QLN C28 H15 SINGLE n 1.082 0.0130 0.941 0.0168 -QLN C30 H16 SINGLE n 1.048 0.0100 0.940 0.0200 +QLN C15 C16 DOUBLE y 1.380 0.0125 1.380 0.0125 +QLN C16 C17 SINGLE y 1.384 0.0100 1.384 0.0100 +QLN C13 C15 SINGLE y 1.380 0.0100 1.380 0.0100 +QLN O03 C12 DOUBLE n 1.219 0.0100 1.219 0.0100 +QLN C04 C07 DOUBLE y 1.372 0.0100 1.372 0.0100 +QLN C01 C04 SINGLE y 1.398 0.0100 1.398 0.0100 +QLN C07 C09 SINGLE y 1.403 0.0128 1.403 0.0128 +QLN C01 C12 SINGLE y 1.454 0.0100 1.454 0.0100 +QLN N02 C12 SINGLE y 1.399 0.0153 1.399 0.0153 +QLN C01 C11 DOUBLE y 1.397 0.0100 1.397 0.0100 +QLN C17 C18 DOUBLE y 1.389 0.0100 1.389 0.0100 +QLN C09 C10 DOUBLE y 1.364 0.0110 1.364 0.0110 +QLN N02 C13 SINGLE n 1.450 0.0100 1.450 0.0100 +QLN C13 C19 DOUBLE y 1.389 0.0114 1.389 0.0114 +QLN N02 C14 SINGLE y 1.396 0.0100 1.396 0.0100 +QLN C10 C11 SINGLE y 1.404 0.0100 1.404 0.0100 +QLN N05 C11 SINGLE y 1.389 0.0100 1.389 0.0100 +QLN N05 C14 DOUBLE y 1.320 0.0139 1.320 0.0139 +QLN C14 C21 SINGLE n 1.462 0.0100 1.462 0.0100 +QLN C21 C22 DOUBLE n 1.324 0.0200 1.324 0.0200 +QLN C18 C19 SINGLE y 1.383 0.0100 1.383 0.0100 +QLN C18 C20 SINGLE n 1.510 0.0106 1.510 0.0106 +QLN C27 C28 DOUBLE y 1.381 0.0100 1.381 0.0100 +QLN C23 C28 SINGLE y 1.395 0.0100 1.395 0.0100 +QLN C22 C23 SINGLE n 1.468 0.0124 1.468 0.0124 +QLN C26 C27 SINGLE y 1.393 0.0121 1.393 0.0121 +QLN O08 C20 DOUBLE n 1.255 0.0175 1.255 0.0175 +QLN O06 C20 SINGLE n 1.255 0.0175 1.255 0.0175 +QLN C23 C24 DOUBLE y 1.395 0.0100 1.395 0.0100 +QLN C26 C29 SINGLE n 1.443 0.0177 1.443 0.0177 +QLN C25 C26 DOUBLE y 1.393 0.0121 1.393 0.0121 +QLN C24 C25 SINGLE y 1.378 0.0100 1.378 0.0100 +QLN C29 C30 TRIPLE n 1.175 0.0200 1.175 0.0200 +QLN C04 H1 SINGLE n 1.085 0.0150 0.937 0.0139 +QLN C07 H3 SINGLE n 1.085 0.0150 0.944 0.0200 +QLN C09 H4 SINGLE n 1.085 0.0150 0.944 0.0200 +QLN C10 H5 SINGLE n 1.085 0.0150 0.944 0.0200 +QLN C15 H6 SINGLE n 1.085 0.0150 0.940 0.0200 +QLN C16 H7 SINGLE n 1.085 0.0150 0.942 0.0193 +QLN C17 H8 SINGLE n 1.085 0.0150 0.942 0.0169 +QLN C19 H9 SINGLE n 1.085 0.0150 0.933 0.0100 +QLN C21 H10 SINGLE n 1.085 0.0150 0.944 0.0200 +QLN C22 H11 SINGLE n 1.085 0.0150 0.945 0.0200 +QLN C24 H12 SINGLE n 1.085 0.0150 0.942 0.0169 +QLN C25 H13 SINGLE n 1.085 0.0150 0.943 0.0163 +QLN C27 H14 SINGLE n 1.085 0.0150 0.943 0.0163 +QLN C28 H15 SINGLE n 1.085 0.0150 0.942 0.0169 +QLN C30 H16 SINGLE n 1.044 0.0220 0.943 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -131,81 +182,82 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QLN C04 C01 C12 119.924 1.50 -QLN C04 C01 C11 120.239 1.50 -QLN C12 C01 C11 119.837 1.50 -QLN C12 N02 C13 117.029 1.50 -QLN C12 N02 C14 121.686 1.50 -QLN C13 N02 C14 121.286 1.50 -QLN C07 C04 C01 119.807 1.50 -QLN C07 C04 H1 119.910 1.50 -QLN C01 C04 H1 120.283 1.50 -QLN C11 N05 C14 119.245 1.50 -QLN C04 C07 C09 120.241 1.50 -QLN C04 C07 H3 119.908 1.50 -QLN C09 C07 H3 119.852 1.50 -QLN C07 C09 C10 120.636 1.50 -QLN C07 C09 H4 119.756 1.50 -QLN C10 C09 H4 119.608 1.50 -QLN C09 C10 C11 120.150 1.50 -QLN C09 C10 H5 120.209 1.50 -QLN C11 C10 H5 119.641 1.50 -QLN C01 C11 C10 118.928 1.50 -QLN C01 C11 N05 122.644 1.50 -QLN C10 C11 N05 118.427 1.50 -QLN O03 C12 C01 125.106 1.50 -QLN O03 C12 N02 120.409 1.50 -QLN C01 C12 N02 114.485 1.50 -QLN C15 C13 N02 119.620 1.50 -QLN C15 C13 C19 120.760 1.50 -QLN N02 C13 C19 119.620 1.50 -QLN N02 C14 N05 122.102 1.50 -QLN N02 C14 C21 119.045 3.00 -QLN N05 C14 C21 118.852 1.74 -QLN C16 C15 C13 119.412 1.50 -QLN C16 C15 H6 120.490 1.50 -QLN C13 C15 H6 120.097 1.50 -QLN C15 C16 C17 119.935 1.50 -QLN C15 C16 H7 120.188 1.50 -QLN C17 C16 H7 119.877 1.50 -QLN C16 C17 C18 120.348 1.50 -QLN C16 C17 H8 119.775 1.50 -QLN C18 C17 H8 119.877 1.50 -QLN C17 C18 C19 119.324 1.50 -QLN C17 C18 C20 120.624 1.50 -QLN C19 C18 C20 120.052 1.50 -QLN C13 C19 C18 120.221 1.81 -QLN C13 C19 H9 119.719 1.50 -QLN C18 C19 H9 120.060 1.50 -QLN C18 C20 O08 117.791 1.50 -QLN C18 C20 O06 117.791 1.50 -QLN O08 C20 O06 124.418 1.50 -QLN C14 C21 C22 125.038 1.50 -QLN C14 C21 H10 117.640 1.50 -QLN C22 C21 H10 117.322 1.50 -QLN C21 C22 C23 126.812 2.22 -QLN C21 C22 H11 116.767 1.50 -QLN C23 C22 H11 116.422 1.50 -QLN C28 C23 C22 121.170 2.07 -QLN C28 C23 C24 117.661 1.50 -QLN C22 C23 C24 121.170 2.07 -QLN C23 C24 C25 121.212 1.50 -QLN C23 C24 H12 119.300 1.50 -QLN C25 C24 H12 119.488 1.50 -QLN C26 C25 C24 120.712 1.50 -QLN C26 C25 H13 119.695 1.50 -QLN C24 C25 H13 119.593 1.50 -QLN C27 C26 C29 120.755 1.50 -QLN C27 C26 C25 118.491 1.50 -QLN C29 C26 C25 120.755 1.50 -QLN C28 C27 C26 120.712 1.50 -QLN C28 C27 H14 119.593 1.50 -QLN C26 C27 H14 119.695 1.50 -QLN C27 C28 C23 121.212 1.50 -QLN C27 C28 H15 119.488 1.50 -QLN C23 C28 H15 119.300 1.50 -QLN C26 C29 C30 178.059 1.50 -QLN C29 C30 H16 178.126 3.00 +QLN C04 C01 C12 119.723 1.50 +QLN C04 C01 C11 120.262 1.50 +QLN C12 C01 C11 120.015 1.50 +QLN C12 N02 C13 116.979 1.79 +QLN C12 N02 C14 121.786 1.50 +QLN C13 N02 C14 121.236 1.50 +QLN C07 C04 C01 119.831 1.50 +QLN C07 C04 H1 119.905 1.50 +QLN C01 C04 H1 120.264 1.50 +QLN C11 N05 C14 118.680 1.50 +QLN C04 C07 C09 120.247 1.50 +QLN C04 C07 H3 119.892 1.50 +QLN C09 C07 H3 119.861 1.50 +QLN C07 C09 C10 120.642 1.50 +QLN C07 C09 H4 119.760 1.50 +QLN C10 C09 H4 119.598 1.50 +QLN C09 C10 C11 120.139 1.50 +QLN C09 C10 H5 120.183 1.50 +QLN C11 C10 H5 119.679 1.50 +QLN C01 C11 C10 118.879 1.50 +QLN C01 C11 N05 122.834 1.50 +QLN C10 C11 N05 118.286 1.50 +QLN O03 C12 C01 125.068 1.50 +QLN O03 C12 N02 120.479 1.50 +QLN C01 C12 N02 114.453 1.50 +QLN C15 C13 N02 119.651 1.55 +QLN C15 C13 C19 120.699 1.50 +QLN N02 C13 C19 119.651 1.55 +QLN N02 C14 N05 122.232 1.50 +QLN N02 C14 C21 118.939 3.00 +QLN N05 C14 C21 118.828 3.00 +QLN C16 C15 C13 119.308 1.50 +QLN C16 C15 H6 120.491 1.50 +QLN C13 C15 H6 120.201 1.50 +QLN C15 C16 C17 120.413 1.50 +QLN C15 C16 H7 119.960 1.50 +QLN C17 C16 H7 119.627 1.50 +QLN C16 C17 C18 120.247 1.50 +QLN C16 C17 H8 119.807 1.50 +QLN C18 C17 H8 119.946 1.50 +QLN C17 C18 C19 119.181 1.50 +QLN C17 C18 C20 120.769 1.50 +QLN C19 C18 C20 120.051 3.00 +QLN C13 C19 C18 120.152 3.00 +QLN C13 C19 H9 119.337 1.50 +QLN C18 C19 H9 120.510 1.50 +QLN C18 C20 O08 117.818 1.93 +QLN C18 C20 O06 117.818 1.93 +QLN O08 C20 O06 124.364 2.43 +QLN C14 C21 C22 125.576 2.68 +QLN C14 C21 H10 117.298 1.50 +QLN C22 C21 H10 117.126 3.00 +QLN C21 C22 C23 126.805 3.00 +QLN C21 C22 H11 116.745 3.00 +QLN C23 C22 H11 116.451 2.44 +QLN C28 C23 C22 121.159 3.00 +QLN C28 C23 C24 117.682 1.50 +QLN C22 C23 C24 121.159 3.00 +QLN C23 C24 C25 121.197 1.50 +QLN C23 C24 H12 119.299 1.50 +QLN C25 C24 H12 119.504 1.50 +QLN C26 C25 C24 120.670 1.50 +QLN C26 C25 H13 119.710 1.50 +QLN C24 C25 H13 119.621 1.50 +QLN C27 C26 C29 120.708 1.50 +QLN C27 C26 C25 118.583 1.50 +QLN C29 C26 C25 120.708 1.50 +QLN C28 C27 C26 120.670 1.50 +QLN C28 C27 H14 119.621 1.50 +QLN C26 C27 H14 119.710 1.50 +QLN C27 C28 C23 121.197 1.50 +QLN C27 C28 H15 119.504 1.50 +QLN C23 C28 H15 119.299 1.50 +QLN C26 C29 C30 180.000 3.00 +QLN C29 C30 H16 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -216,112 +268,149 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QLN const_77 C04 C01 C11 C10 0.000 10.0 2 -QLN const_24 C04 C01 C12 O03 0.000 10.0 2 -QLN const_sp2_sp2_3 C12 C01 C04 C07 180.000 5.0 2 -QLN const_39 N02 C13 C15 C16 180.000 10.0 2 -QLN const_81 C15 C13 C19 C18 0.000 10.0 2 -QLN sp2_sp2_5 N02 C14 C21 C22 180.000 5.0 2 -QLN const_41 C13 C15 C16 C17 0.000 10.0 2 -QLN const_45 C15 C16 C17 C18 0.000 10.0 2 -QLN const_50 C16 C17 C18 C20 180.000 10.0 2 -QLN const_55 C20 C18 C19 C13 180.000 10.0 2 -QLN sp2_sp2_13 C17 C18 C20 O08 180.000 5.0 2 -QLN const_28 O03 C12 N02 C13 0.000 10.0 2 -QLN sp2_sp2_1 C15 C13 N02 C12 180.000 5.0 2 -QLN const_31 C21 C14 N02 C12 180.000 10.0 2 -QLN sp2_sp2_9 C14 C21 C22 C23 180.000 5.0 2 -QLN sp2_sp2_17 C21 C22 C23 C28 180.000 5.0 2 -QLN const_87 C22 C23 C24 C25 180.000 10.0 2 -QLN const_59 C22 C23 C28 C27 180.000 10.0 2 -QLN const_73 C23 C24 C25 C26 0.000 10.0 2 -QLN const_70 C24 C25 C26 C29 180.000 10.0 2 -QLN const_67 C29 C26 C27 C28 180.000 10.0 2 -QLN other_tor_1 C30 C29 C26 C27 90.000 10.0 1 -QLN const_61 C26 C27 C28 C23 0.000 10.0 2 -QLN other_tor_3 C26 C29 C30 H16 180.000 10.0 1 -QLN const_sp2_sp2_5 C01 C04 C07 C09 0.000 5.0 2 -QLN const_35 C01 C11 N05 C14 0.000 10.0 2 -QLN const_34 C21 C14 N05 C11 180.000 10.0 2 -QLN const_sp2_sp2_9 C04 C07 C09 C10 0.000 5.0 2 -QLN const_13 C07 C09 C10 C11 0.000 10.0 2 -QLN const_17 C09 C10 C11 C01 0.000 10.0 2 +QLN const_0 C04 C01 C11 C10 0.000 0.0 1 +QLN const_1 C04 C01 C12 O03 0.000 0.0 1 +QLN const_2 C12 C01 C04 C07 180.000 0.0 1 +QLN const_3 N02 C13 C15 C16 180.000 0.0 1 +QLN const_4 C15 C13 C19 C18 0.000 0.0 1 +QLN sp2_sp2_1 N02 C14 C21 C22 180.000 5.0 2 +QLN const_5 C13 C15 C16 C17 0.000 0.0 1 +QLN const_6 C15 C16 C17 C18 0.000 0.0 1 +QLN const_7 C16 C17 C18 C20 180.000 0.0 1 +QLN const_8 C20 C18 C19 C13 180.000 0.0 1 +QLN sp2_sp2_2 C17 C18 C20 O08 180.000 5.0 2 +QLN const_9 O03 C12 N02 C13 0.000 0.0 1 +QLN sp2_sp2_3 C15 C13 N02 C12 180.000 5.0 2 +QLN const_10 C21 C14 N02 C12 180.000 0.0 1 +QLN sp2_sp2_4 C14 C21 C22 C23 180.000 5.0 2 +QLN sp2_sp2_5 C21 C22 C23 C28 180.000 5.0 2 +QLN const_11 C22 C23 C24 C25 180.000 0.0 1 +QLN const_12 C22 C23 C28 C27 180.000 0.0 1 +QLN const_13 C23 C24 C25 C26 0.000 0.0 1 +QLN const_14 C24 C25 C26 C29 180.000 0.0 1 +QLN const_15 C29 C26 C27 C28 180.000 0.0 1 +QLN const_16 C26 C27 C28 C23 0.000 0.0 1 +QLN const_17 C01 C04 C07 C09 0.000 0.0 1 +QLN const_18 C01 C11 N05 C14 0.000 0.0 1 +QLN const_19 C21 C14 N05 C11 180.000 0.0 1 +QLN const_20 C04 C07 C09 C10 0.000 0.0 1 +QLN const_21 C07 C09 C10 C11 0.000 0.0 1 +QLN const_22 C09 C10 C11 C01 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -QLN plan-1 C01 0.020 -QLN plan-1 C04 0.020 -QLN plan-1 C07 0.020 -QLN plan-1 C09 0.020 -QLN plan-1 C10 0.020 -QLN plan-1 C11 0.020 -QLN plan-1 C12 0.020 -QLN plan-1 C13 0.020 -QLN plan-1 C14 0.020 -QLN plan-1 C21 0.020 -QLN plan-1 H1 0.020 -QLN plan-1 H3 0.020 -QLN plan-1 H4 0.020 -QLN plan-1 H5 0.020 -QLN plan-1 N02 0.020 -QLN plan-1 N05 0.020 -QLN plan-1 O03 0.020 -QLN plan-2 C13 0.020 -QLN plan-2 C15 0.020 -QLN plan-2 C16 0.020 -QLN plan-2 C17 0.020 -QLN plan-2 C18 0.020 -QLN plan-2 C19 0.020 -QLN plan-2 C20 0.020 -QLN plan-2 H6 0.020 -QLN plan-2 H7 0.020 -QLN plan-2 H8 0.020 -QLN plan-2 H9 0.020 -QLN plan-2 N02 0.020 -QLN plan-3 C22 0.020 -QLN plan-3 C23 0.020 -QLN plan-3 C24 0.020 -QLN plan-3 C25 0.020 -QLN plan-3 C26 0.020 -QLN plan-3 C27 0.020 -QLN plan-3 C28 0.020 -QLN plan-3 C29 0.020 -QLN plan-3 H12 0.020 -QLN plan-3 H13 0.020 -QLN plan-3 H14 0.020 -QLN plan-3 H15 0.020 -QLN plan-4 C18 0.020 -QLN plan-4 C20 0.020 -QLN plan-4 O06 0.020 -QLN plan-4 O08 0.020 -QLN plan-5 C14 0.020 -QLN plan-5 C21 0.020 -QLN plan-5 C22 0.020 -QLN plan-5 H10 0.020 -QLN plan-6 C21 0.020 -QLN plan-6 C22 0.020 -QLN plan-6 C23 0.020 -QLN plan-6 H11 0.020 +QLN plan-1 C01 0.020 +QLN plan-1 C04 0.020 +QLN plan-1 C10 0.020 +QLN plan-1 C11 0.020 +QLN plan-1 C12 0.020 +QLN plan-1 C13 0.020 +QLN plan-1 C14 0.020 +QLN plan-1 C21 0.020 +QLN plan-1 N02 0.020 +QLN plan-1 N05 0.020 +QLN plan-1 O03 0.020 +QLN plan-2 C01 0.020 +QLN plan-2 C04 0.020 +QLN plan-2 C07 0.020 +QLN plan-2 C09 0.020 +QLN plan-2 C10 0.020 +QLN plan-2 C11 0.020 +QLN plan-2 C12 0.020 +QLN plan-2 H1 0.020 +QLN plan-2 H3 0.020 +QLN plan-2 H4 0.020 +QLN plan-2 H5 0.020 +QLN plan-2 N05 0.020 +QLN plan-3 C13 0.020 +QLN plan-3 C15 0.020 +QLN plan-3 C16 0.020 +QLN plan-3 C17 0.020 +QLN plan-3 C18 0.020 +QLN plan-3 C19 0.020 +QLN plan-3 C20 0.020 +QLN plan-3 H6 0.020 +QLN plan-3 H7 0.020 +QLN plan-3 H8 0.020 +QLN plan-3 H9 0.020 +QLN plan-3 N02 0.020 +QLN plan-4 C22 0.020 +QLN plan-4 C23 0.020 +QLN plan-4 C24 0.020 +QLN plan-4 C25 0.020 +QLN plan-4 C26 0.020 +QLN plan-4 C27 0.020 +QLN plan-4 C28 0.020 +QLN plan-4 C29 0.020 +QLN plan-4 H12 0.020 +QLN plan-4 H13 0.020 +QLN plan-4 H14 0.020 +QLN plan-4 H15 0.020 +QLN plan-5 C18 0.020 +QLN plan-5 C20 0.020 +QLN plan-5 O06 0.020 +QLN plan-5 O08 0.020 +QLN plan-6 C14 0.020 +QLN plan-6 C21 0.020 +QLN plan-6 C22 0.020 +QLN plan-6 H10 0.020 +QLN plan-7 C21 0.020 +QLN plan-7 C22 0.020 +QLN plan-7 C23 0.020 +QLN plan-7 H11 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QLN ring-1 C01 YES +QLN ring-1 N02 YES +QLN ring-1 N05 YES +QLN ring-1 C11 YES +QLN ring-1 C12 YES +QLN ring-1 C14 YES +QLN ring-2 C01 YES +QLN ring-2 C04 YES +QLN ring-2 C07 YES +QLN ring-2 C09 YES +QLN ring-2 C10 YES +QLN ring-2 C11 YES +QLN ring-3 C13 YES +QLN ring-3 C15 YES +QLN ring-3 C16 YES +QLN ring-3 C17 YES +QLN ring-3 C18 YES +QLN ring-3 C19 YES +QLN ring-4 C23 YES +QLN ring-4 C24 YES +QLN ring-4 C25 YES +QLN ring-4 C26 YES +QLN ring-4 C27 YES +QLN ring-4 C28 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -QLN InChI InChI 1.03 InChI=1S/C25H16N2O3/c1-2-17-10-12-18(13-11-17)14-15-23-26-22-9-4-3-8-21(22)24(28)27(23)20-7-5-6-19(16-20)25(29)30/h1,3-16H,(H,29,30)/b15-14+ -QLN InChIKey InChI 1.03 WFDJIIYWQKNANN-CCEZHUSRSA-N -QLN SMILES_CANONICAL CACTVS 3.385 OC(=O)c1cccc(c1)N2C(=O)c3ccccc3N=C2\C=C\c4ccc(cc4)C#C -QLN SMILES CACTVS 3.385 OC(=O)c1cccc(c1)N2C(=O)c3ccccc3N=C2C=Cc4ccc(cc4)C#C -QLN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C#Cc1ccc(cc1)/C=C/C2=Nc3ccccc3C(=O)N2c4cccc(c4)C(=O)O -QLN SMILES "OpenEye OEToolkits" 2.0.6 C#Cc1ccc(cc1)C=CC2=Nc3ccccc3C(=O)N2c4cccc(c4)C(=O)O +QLN InChI InChI 1.03 "InChI=1S/C25H16N2O3/c1-2-17-10-12-18(13-11-17)14-15-23-26-22-9-4-3-8-21(22)24(28)27(23)20-7-5-6-19(16-20)25(29)30/h1,3-16H,(H,29,30)/b15-14+" +QLN InChIKey InChI 1.03 WFDJIIYWQKNANN-CCEZHUSRSA-N +QLN SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(c1)N2C(=O)c3ccccc3N=C2\C=C\c4ccc(cc4)C#C" +QLN SMILES CACTVS 3.385 "OC(=O)c1cccc(c1)N2C(=O)c3ccccc3N=C2C=Cc4ccc(cc4)C#C" +QLN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C#Cc1ccc(cc1)/C=C/C2=Nc3ccccc3C(=O)N2c4cccc(c4)C(=O)O" +QLN SMILES "OpenEye OEToolkits" 2.0.6 "C#Cc1ccc(cc1)C=CC2=Nc3ccccc3C(=O)N2c4cccc(c4)C(=O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -QLN acedrg 243 "dictionary generator" -QLN acedrg_database 11 "data source" -QLN rdkit 2017.03.2 "Chemoinformatics tool" -QLN refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QLN acedrg 326 "dictionary generator" +QLN acedrg_database 12 "data source" +QLN rdkit 2023.03.3 "Chemoinformatics tool" +QLN servalcat 0.4.120 'optimization tool' diff --git a/q/QLR.cif b/q/QLR.cif index 8db74c184..d3c03378d 100644 --- a/q/QLR.cif +++ b/q/QLR.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,130 +7,187 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -QLR QLR 6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)pent-1-yn-1-yl]pyrimidine-2,4-diamine NON-POLYMER 50 26 . -# +QLR QLR "6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)pent-1-yn-1-yl]pyrimidine-2,4-diamine" NON-POLYMER 50 26 . + data_comp_QLR -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QLR N1 N NRD6 0 -2.004 2.346 28.555 -QLR C2 C CR6 0 -1.426 2.133 27.346 -QLR N3 N NRD6 0 -0.159 2.469 27.032 -QLR C4 C CR6 0 0.588 3.055 27.980 -QLR C5 C CR6 0 0.039 3.308 29.282 -QLR C6 C CR6 0 -1.288 2.931 29.530 -QLR CAA C CH3 0 3.893 4.708 34.092 -QLR CAB C CH3 0 1.294 9.575 35.927 -QLR CAC C CH3 0 -2.340 4.138 34.978 -QLR CAD C CH3 0 -2.414 8.903 34.924 -QLR CAE C CH3 0 -2.008 3.125 30.832 -QLR NAF N NH2 0 -2.164 1.550 26.398 -QLR NAG N NH2 0 1.850 3.384 27.657 -QLR CAH C CSP 0 0.843 3.940 30.299 -QLR CAI C CSP 0 1.443 4.471 31.186 -QLR CAJ C CR16 0 1.414 7.246 33.508 -QLR CAK C CR16 0 0.010 5.305 33.713 -QLR CAL C CH2 0 2.902 4.089 33.132 -QLR OAO O O2 0 0.722 9.286 34.653 -QLR OAP O O2 0 -2.036 5.529 35.074 -QLR OAQ O O2 0 -1.487 8.075 35.622 -QLR CAU C CR6 0 1.158 5.910 33.200 -QLR CAW C CR6 0 0.540 7.972 34.313 -QLR CAX C CR6 0 -0.877 6.018 34.522 -QLR CAY C CR6 0 -0.617 7.363 34.822 -QLR CAZ C CH1 0 2.123 5.120 32.320 -QLR HAA H H 0 4.505 4.024 34.415 -QLR HAAA H H 0 3.419 5.098 34.847 -QLR HAAB H H 0 4.399 5.403 33.636 -QLR HAB H H 0 2.061 8.999 36.080 -QLR HABA H H 0 0.631 9.423 36.620 -QLR HABB H H 0 1.577 10.504 35.949 -QLR HAC H H 0 -1.612 3.619 35.357 -QLR HACA H H 0 -2.460 3.896 34.045 -QLR HACB H H 0 -3.158 3.952 35.467 -QLR HAD H H 0 -2.858 8.387 34.230 -QLR HADA H H 0 -1.942 9.650 34.521 -QLR HADB H H 0 -3.077 9.240 35.548 -QLR HAE H H 0 -1.430 3.559 31.478 -QLR HAEA H H 0 -2.284 2.261 31.179 -QLR HAEB H H 0 -2.793 3.676 30.686 -QLR HNAF H H 0 -1.800 1.335 25.627 -QLR HNAA H H 0 -3.013 1.382 26.544 -QLR HNAG H H 0 2.405 2.765 27.378 -QLR HNAB H H 0 2.116 4.217 27.724 -QLR HAJ H H 0 2.189 7.664 33.166 -QLR HAK H H 0 -0.164 4.400 33.506 -QLR HAL H H 0 2.269 3.540 33.640 -QLR HALA H H 0 3.386 3.499 32.516 -QLR HAZ H H 0 2.771 5.763 31.927 +QLR N1 N1 N N20 0 -4.212 -1.969 2.526 +QLR C2 C2 C CR6 0 -5.385 -2.012 1.856 +QLR N3 N3 N N20 0 -5.570 -1.714 0.559 +QLR C4 C4 C CR6 0 -4.495 -1.338 -0.148 +QLR C5 C5 C CR6 0 -3.216 -1.268 0.485 +QLR C6 C6 C CR6 0 -3.121 -1.599 1.839 +QLR CAA CAA C CH3 0 0.135 -1.350 -3.904 +QLR CAB CAB C CH3 0 2.709 -1.367 2.939 +QLR CAC CAC C CH3 0 3.076 4.334 -1.643 +QLR CAD CAD C CH3 0 4.955 3.304 1.768 +QLR CAE CAE C CH3 0 -1.830 -1.559 2.609 +QLR NAF NAF N NH2 0 -6.480 -2.389 2.555 +QLR NAG NAG N NH2 0 -4.695 -1.043 -1.443 +QLR CAH CAH C CSP 0 -2.043 -0.867 -0.245 +QLR CAI CAI C CSP 0 -1.077 -0.526 -0.857 +QLR CAJ CAJ C CR16 0 1.625 -0.150 0.430 +QLR CAK CAK C CR16 0 1.764 1.735 -1.054 +QLR CAL CAL C CH2 0 0.666 -1.256 -2.485 +QLR OAO OAO O O 0 3.144 -0.114 2.396 +QLR OAP OAP O O 0 3.378 3.519 -0.502 +QLR OAQ OAQ O O 0 4.160 2.112 1.770 +QLR CAU CAU C CR6 0 1.194 0.512 -0.716 +QLR CAW CAW C CR6 0 2.615 0.410 1.237 +QLR CAX CAX C CR6 0 2.755 2.315 -0.259 +QLR CAY CAY C CR6 0 3.185 1.641 0.902 +QLR CAZ CAZ C CH1 0 0.115 -0.090 -1.616 +QLR HAA HAA H H 0 0.543 -2.113 -4.355 +QLR HAAA HAAA H H 0 0.355 -0.532 -4.391 +QLR HAAB HAAB H H 0 -0.834 -1.465 -3.886 +QLR HAB HAB H H 0 1.760 -1.323 3.140 +QLR HABA HABA H H 0 3.202 -1.552 3.755 +QLR HABB HABB H H 0 2.872 -2.075 2.295 +QLR HAC HAC H H 0 3.259 3.836 -2.457 +QLR HACA HACA H H 0 3.629 5.132 -1.623 +QLR HACB HACB H H 0 2.140 4.591 -1.622 +QLR HAD HAD H H 0 5.494 3.336 0.961 +QLR HADA HADA H H 0 5.540 3.299 2.543 +QLR HADB HADB H H 0 4.377 4.083 1.809 +QLR HAE HAE H H 0 -1.164 -2.097 2.157 +QLR HAEA HAEA H H 0 -1.970 -1.908 3.503 +QLR HAEB HAEB H H 0 -1.518 -0.643 2.668 +QLR HNAF HNAF H H 0 -7.265 -2.432 2.162 +QLR HNAA HNAA H H 0 -6.413 -2.594 3.406 +QLR HNAG HNAG H H 0 -5.501 -1.102 -1.783 +QLR HNAB HNAB H H 0 -4.042 -0.791 -1.965 +QLR HAJ HAJ H H 0 1.240 -0.983 0.654 +QLR HAK HAK H H 0 1.466 2.176 -1.834 +QLR HAL HAL H H 0 1.642 -1.170 -2.530 +QLR HALA HALA H H 0 0.468 -2.101 -2.026 +QLR HAZ HAZ H H 0 -0.189 0.625 -2.234 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QLR N1 N[6a](C[6a]C[6a]C)(C[6a]N[6a]N){1|C<2>,1|C<3>} +QLR C2 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|C<4>,1|N<3>} +QLR N3 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +QLR C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<4>,1|N<2>,1|N<3>} +QLR C5 C[6a](C[6a]N[6a]C)(C[6a]N[6a]N)(CC){1|C<3>} +QLR C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CH3){1|N<2>,2|N<3>} +QLR CAA C(CCHH)(H)3 +QLR CAB C(OC[6a])(H)3 +QLR CAC C(OC[6a])(H)3 +QLR CAD C(OC[6a])(H)3 +QLR CAE C(C[6a]C[6a]N[6a])(H)3 +QLR NAF N(C[6a]N[6a]2)(H)2 +QLR NAG N(C[6a]C[6a]N[6a])(H)2 +QLR CAH C(C[6a]C[6a]2)(CC) +QLR CAI C(CC[6a]CH)(CC[6a]) +QLR CAJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +QLR CAK C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +QLR CAL C(CC[6a]CH)(CH3)(H)2 +QLR OAO O(C[6a]C[6a]2)(CH3) +QLR OAP O(C[6a]C[6a]2)(CH3) +QLR OAQ O(C[6a]C[6a]2)(CH3) +QLR CAU C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|O<2>} +QLR CAW C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|O<2>} +QLR CAX C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|O<2>} +QLR CAY C[6a](C[6a]C[6a]O)2(OC){1|C<3>,2|H<1>} +QLR CAZ C(C[6a]C[6a]2)(CCHH)(CC)(H) +QLR HAA H(CCHH) +QLR HAAA H(CCHH) +QLR HAAB H(CCHH) +QLR HAB H(CHHO) +QLR HABA H(CHHO) +QLR HABB H(CHHO) +QLR HAC H(CHHO) +QLR HACA H(CHHO) +QLR HACB H(CHHO) +QLR HAD H(CHHO) +QLR HADA H(CHHO) +QLR HADB H(CHHO) +QLR HAE H(CC[6a]HH) +QLR HAEA H(CC[6a]HH) +QLR HAEB H(CC[6a]HH) +QLR HNAF H(NC[6a]H) +QLR HNAA H(NC[6a]H) +QLR HNAG H(NC[6a]H) +QLR HNAB H(NC[6a]H) +QLR HAJ H(C[6a]C[6a]2) +QLR HAK H(C[6a]C[6a]2) +QLR HAL H(CCCH) +QLR HALA H(CCCH) +QLR HAZ H(CC[6a]CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -QLR N1 C2 DOUBLE y 1.350 0.0100 1.350 0.0100 -QLR N1 C6 SINGLE y 1.339 0.0100 1.339 0.0100 -QLR C2 NAF SINGLE n 1.334 0.0100 1.334 0.0100 -QLR C2 N3 SINGLE y 1.342 0.0100 1.342 0.0100 -QLR N3 C4 DOUBLE y 1.339 0.0100 1.339 0.0100 -QLR C4 NAG SINGLE n 1.343 0.0100 1.343 0.0100 -QLR C4 C5 SINGLE y 1.433 0.0100 1.433 0.0100 -QLR C5 C6 DOUBLE y 1.376 0.0200 1.376 0.0200 -QLR C5 CAH SINGLE n 1.439 0.0120 1.439 0.0120 -QLR C6 CAE SINGLE n 1.497 0.0100 1.497 0.0100 -QLR CAA CAL SINGLE n 1.511 0.0200 1.511 0.0200 -QLR CAB OAO SINGLE n 1.424 0.0117 1.424 0.0117 -QLR CAC OAP SINGLE n 1.424 0.0117 1.424 0.0117 -QLR CAD OAQ SINGLE n 1.424 0.0117 1.424 0.0117 -QLR CAH CAI TRIPLE n 1.195 0.0100 1.195 0.0100 -QLR CAI CAZ SINGLE n 1.472 0.0100 1.472 0.0100 -QLR CAJ CAU DOUBLE y 1.390 0.0100 1.390 0.0100 -QLR CAJ CAW SINGLE y 1.389 0.0100 1.389 0.0100 -QLR CAK CAU SINGLE y 1.390 0.0100 1.390 0.0100 -QLR CAK CAX DOUBLE y 1.389 0.0100 1.389 0.0100 -QLR CAL CAZ SINGLE n 1.524 0.0139 1.524 0.0139 -QLR OAO CAW SINGLE n 1.368 0.0100 1.368 0.0100 -QLR OAP CAX SINGLE n 1.368 0.0100 1.368 0.0100 -QLR OAQ CAY SINGLE n 1.377 0.0100 1.377 0.0100 -QLR CAU CAZ SINGLE n 1.523 0.0100 1.523 0.0100 -QLR CAW CAY DOUBLE y 1.397 0.0100 1.397 0.0100 -QLR CAX CAY SINGLE y 1.397 0.0100 1.397 0.0100 -QLR CAA HAA SINGLE n 1.089 0.0100 0.973 0.0157 -QLR CAA HAAA SINGLE n 1.089 0.0100 0.973 0.0157 -QLR CAA HAAB SINGLE n 1.089 0.0100 0.973 0.0157 -QLR CAB HAB SINGLE n 1.089 0.0100 0.971 0.0157 -QLR CAB HABA SINGLE n 1.089 0.0100 0.971 0.0157 -QLR CAB HABB SINGLE n 1.089 0.0100 0.971 0.0157 -QLR CAC HAC SINGLE n 1.089 0.0100 0.971 0.0157 -QLR CAC HACA SINGLE n 1.089 0.0100 0.971 0.0157 -QLR CAC HACB SINGLE n 1.089 0.0100 0.971 0.0157 -QLR CAD HAD SINGLE n 1.089 0.0100 0.971 0.0157 -QLR CAD HADA SINGLE n 1.089 0.0100 0.971 0.0157 -QLR CAD HADB SINGLE n 1.089 0.0100 0.971 0.0157 -QLR CAE HAE SINGLE n 1.089 0.0100 0.971 0.0138 -QLR CAE HAEA SINGLE n 1.089 0.0100 0.971 0.0138 -QLR CAE HAEB SINGLE n 1.089 0.0100 0.971 0.0138 -QLR NAF HNAF SINGLE n 1.016 0.0100 0.877 0.0200 -QLR NAF HNAA SINGLE n 1.016 0.0100 0.877 0.0200 -QLR NAG HNAG SINGLE n 1.016 0.0100 0.877 0.0200 -QLR NAG HNAB SINGLE n 1.016 0.0100 0.877 0.0200 -QLR CAJ HAJ SINGLE n 1.082 0.0130 0.945 0.0164 -QLR CAK HAK SINGLE n 1.082 0.0130 0.945 0.0164 -QLR CAL HAL SINGLE n 1.089 0.0100 0.980 0.0160 -QLR CAL HALA SINGLE n 1.089 0.0100 0.980 0.0160 -QLR CAZ HAZ SINGLE n 1.089 0.0100 0.994 0.0200 +QLR N1 C2 DOUBLE y 1.350 0.0100 1.350 0.0100 +QLR N1 C6 SINGLE y 1.341 0.0100 1.341 0.0100 +QLR C2 NAF SINGLE n 1.350 0.0100 1.350 0.0100 +QLR C2 N3 SINGLE y 1.343 0.0100 1.343 0.0100 +QLR N3 C4 DOUBLE y 1.340 0.0100 1.340 0.0100 +QLR C4 NAG SINGLE n 1.340 0.0100 1.340 0.0100 +QLR C4 C5 SINGLE y 1.426 0.0115 1.426 0.0115 +QLR C5 C6 DOUBLE y 1.397 0.0112 1.397 0.0112 +QLR C5 CAH SINGLE n 1.437 0.0100 1.437 0.0100 +QLR C6 CAE SINGLE n 1.502 0.0100 1.502 0.0100 +QLR CAA CAL SINGLE n 1.510 0.0200 1.510 0.0200 +QLR CAB OAO SINGLE n 1.424 0.0142 1.424 0.0142 +QLR CAC OAP SINGLE n 1.424 0.0142 1.424 0.0142 +QLR CAD OAQ SINGLE n 1.424 0.0142 1.424 0.0142 +QLR CAH CAI TRIPLE n 1.193 0.0100 1.193 0.0100 +QLR CAI CAZ SINGLE n 1.476 0.0100 1.476 0.0100 +QLR CAJ CAU DOUBLE y 1.392 0.0100 1.392 0.0100 +QLR CAJ CAW SINGLE y 1.389 0.0100 1.389 0.0100 +QLR CAK CAU SINGLE y 1.392 0.0100 1.392 0.0100 +QLR CAK CAX DOUBLE y 1.389 0.0100 1.389 0.0100 +QLR CAL CAZ SINGLE n 1.545 0.0130 1.545 0.0130 +QLR OAO CAW SINGLE n 1.368 0.0100 1.368 0.0100 +QLR OAP CAX SINGLE n 1.368 0.0100 1.368 0.0100 +QLR OAQ CAY SINGLE n 1.377 0.0100 1.377 0.0100 +QLR CAU CAZ SINGLE n 1.521 0.0100 1.521 0.0100 +QLR CAW CAY DOUBLE y 1.396 0.0100 1.396 0.0100 +QLR CAX CAY SINGLE y 1.396 0.0100 1.396 0.0100 +QLR CAA HAA SINGLE n 1.092 0.0100 0.976 0.0140 +QLR CAA HAAA SINGLE n 1.092 0.0100 0.976 0.0140 +QLR CAA HAAB SINGLE n 1.092 0.0100 0.976 0.0140 +QLR CAB HAB SINGLE n 1.092 0.0100 0.971 0.0159 +QLR CAB HABA SINGLE n 1.092 0.0100 0.971 0.0159 +QLR CAB HABB SINGLE n 1.092 0.0100 0.971 0.0159 +QLR CAC HAC SINGLE n 1.092 0.0100 0.971 0.0159 +QLR CAC HACA SINGLE n 1.092 0.0100 0.971 0.0159 +QLR CAC HACB SINGLE n 1.092 0.0100 0.971 0.0159 +QLR CAD HAD SINGLE n 1.092 0.0100 0.971 0.0159 +QLR CAD HADA SINGLE n 1.092 0.0100 0.971 0.0159 +QLR CAD HADB SINGLE n 1.092 0.0100 0.971 0.0159 +QLR CAE HAE SINGLE n 1.092 0.0100 0.969 0.0191 +QLR CAE HAEA SINGLE n 1.092 0.0100 0.969 0.0191 +QLR CAE HAEB SINGLE n 1.092 0.0100 0.969 0.0191 +QLR NAF HNAF SINGLE n 1.013 0.0120 0.877 0.0200 +QLR NAF HNAA SINGLE n 1.013 0.0120 0.877 0.0200 +QLR NAG HNAG SINGLE n 1.013 0.0120 0.875 0.0200 +QLR NAG HNAB SINGLE n 1.013 0.0120 0.875 0.0200 +QLR CAJ HAJ SINGLE n 1.085 0.0150 0.945 0.0144 +QLR CAK HAK SINGLE n 1.085 0.0150 0.945 0.0144 +QLR CAL HAL SINGLE n 1.092 0.0100 0.981 0.0162 +QLR CAL HALA SINGLE n 1.092 0.0100 0.981 0.0162 +QLR CAZ HAZ SINGLE n 1.092 0.0100 0.990 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -139,91 +195,92 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QLR C2 N1 C6 117.291 1.50 -QLR N1 C2 NAF 118.051 1.50 -QLR N1 C2 N3 124.155 1.50 -QLR NAF C2 N3 117.794 1.50 -QLR C2 N3 C4 117.338 1.50 -QLR N3 C4 NAG 117.395 1.55 -QLR N3 C4 C5 120.975 1.50 -QLR NAG C4 C5 121.629 1.50 -QLR C4 C5 C6 119.892 1.50 -QLR C4 C5 CAH 120.054 1.50 -QLR C6 C5 CAH 120.054 1.50 -QLR N1 C6 C5 120.348 1.50 -QLR N1 C6 CAE 117.152 1.50 -QLR C5 C6 CAE 122.500 2.46 -QLR CAL CAA HAA 109.619 1.50 -QLR CAL CAA HAAA 109.619 1.50 -QLR CAL CAA HAAB 109.619 1.50 -QLR HAA CAA HAAA 109.380 1.50 -QLR HAA CAA HAAB 109.380 1.50 -QLR HAAA CAA HAAB 109.380 1.50 -QLR OAO CAB HAB 109.428 1.50 -QLR OAO CAB HABA 109.428 1.50 -QLR OAO CAB HABB 109.428 1.50 -QLR HAB CAB HABA 109.509 1.50 -QLR HAB CAB HABB 109.509 1.50 -QLR HABA CAB HABB 109.509 1.50 -QLR OAP CAC HAC 109.428 1.50 -QLR OAP CAC HACA 109.428 1.50 -QLR OAP CAC HACB 109.428 1.50 -QLR HAC CAC HACA 109.509 1.50 -QLR HAC CAC HACB 109.509 1.50 -QLR HACA CAC HACB 109.509 1.50 -QLR OAQ CAD HAD 109.428 1.50 -QLR OAQ CAD HADA 109.428 1.50 -QLR OAQ CAD HADB 109.428 1.50 -QLR HAD CAD HADA 109.509 1.50 -QLR HAD CAD HADB 109.509 1.50 -QLR HADA CAD HADB 109.509 1.50 -QLR C6 CAE HAE 109.472 1.50 -QLR C6 CAE HAEA 109.472 1.50 -QLR C6 CAE HAEB 109.472 1.50 -QLR HAE CAE HAEA 109.339 1.66 -QLR HAE CAE HAEB 109.339 1.66 -QLR HAEA CAE HAEB 109.339 1.66 -QLR C2 NAF HNAF 119.826 1.50 -QLR C2 NAF HNAA 119.826 1.50 -QLR HNAF NAF HNAA 120.348 1.96 -QLR C4 NAG HNAG 119.860 1.50 -QLR C4 NAG HNAB 119.860 1.50 -QLR HNAG NAG HNAB 120.280 1.85 -QLR C5 CAH CAI 176.822 1.59 -QLR CAH CAI CAZ 180.000 3.00 -QLR CAU CAJ CAW 120.410 1.50 -QLR CAU CAJ HAJ 119.722 1.50 -QLR CAW CAJ HAJ 119.868 1.50 -QLR CAU CAK CAX 120.410 1.50 -QLR CAU CAK HAK 119.722 1.50 -QLR CAX CAK HAK 119.868 1.50 -QLR CAA CAL CAZ 113.110 1.50 -QLR CAA CAL HAL 108.958 1.50 -QLR CAA CAL HALA 108.958 1.50 -QLR CAZ CAL HAL 108.945 1.50 -QLR CAZ CAL HALA 108.945 1.50 -QLR HAL CAL HALA 108.011 1.50 -QLR CAB OAO CAW 117.276 1.50 -QLR CAC OAP CAX 117.276 1.50 -QLR CAD OAQ CAY 114.431 1.50 -QLR CAJ CAU CAK 118.765 1.50 -QLR CAJ CAU CAZ 120.617 1.50 -QLR CAK CAU CAZ 120.617 1.50 -QLR CAJ CAW OAO 124.634 1.50 -QLR CAJ CAW CAY 120.288 1.50 -QLR OAO CAW CAY 115.078 1.50 -QLR CAK CAX OAP 124.634 1.50 -QLR CAK CAX CAY 120.288 1.50 -QLR OAP CAX CAY 115.078 1.50 -QLR OAQ CAY CAW 120.080 1.50 -QLR OAQ CAY CAX 120.080 1.50 -QLR CAW CAY CAX 119.839 1.50 -QLR CAI CAZ CAL 110.326 2.62 -QLR CAI CAZ CAU 112.145 2.00 -QLR CAI CAZ HAZ 106.629 1.50 -QLR CAL CAZ CAU 111.214 1.89 -QLR CAL CAZ HAZ 108.564 1.57 -QLR CAU CAZ HAZ 107.683 1.50 +QLR C2 N1 C6 116.811 1.50 +QLR N1 C2 NAF 117.248 1.50 +QLR N1 C2 N3 125.941 1.50 +QLR NAF C2 N3 116.812 1.50 +QLR C2 N3 C4 116.740 1.50 +QLR N3 C4 NAG 117.095 1.50 +QLR N3 C4 C5 120.470 1.50 +QLR NAG C4 C5 122.435 1.50 +QLR C4 C5 C6 119.549 2.35 +QLR C4 C5 CAH 120.298 1.50 +QLR C6 C5 CAH 120.153 2.34 +QLR N1 C6 C5 120.490 1.50 +QLR N1 C6 CAE 116.280 1.50 +QLR C5 C6 CAE 123.230 1.50 +QLR CAL CAA HAA 109.541 1.50 +QLR CAL CAA HAAA 109.541 1.50 +QLR CAL CAA HAAB 109.541 1.50 +QLR HAA CAA HAAA 109.381 1.50 +QLR HAA CAA HAAB 109.381 1.50 +QLR HAAA CAA HAAB 109.381 1.50 +QLR OAO CAB HAB 109.437 1.50 +QLR OAO CAB HABA 109.437 1.50 +QLR OAO CAB HABB 109.437 1.50 +QLR HAB CAB HABA 109.501 1.55 +QLR HAB CAB HABB 109.501 1.55 +QLR HABA CAB HABB 109.501 1.55 +QLR OAP CAC HAC 109.437 1.50 +QLR OAP CAC HACA 109.437 1.50 +QLR OAP CAC HACB 109.437 1.50 +QLR HAC CAC HACA 109.501 1.55 +QLR HAC CAC HACB 109.501 1.55 +QLR HACA CAC HACB 109.501 1.55 +QLR OAQ CAD HAD 109.437 1.50 +QLR OAQ CAD HADA 109.437 1.50 +QLR OAQ CAD HADB 109.437 1.50 +QLR HAD CAD HADA 109.501 1.55 +QLR HAD CAD HADB 109.501 1.55 +QLR HADA CAD HADB 109.501 1.55 +QLR C6 CAE HAE 109.472 1.50 +QLR C6 CAE HAEA 109.472 1.50 +QLR C6 CAE HAEB 109.472 1.50 +QLR HAE CAE HAEA 109.327 3.00 +QLR HAE CAE HAEB 109.327 3.00 +QLR HAEA CAE HAEB 109.327 3.00 +QLR C2 NAF HNAF 119.879 3.00 +QLR C2 NAF HNAA 119.879 3.00 +QLR HNAF NAF HNAA 120.242 3.00 +QLR C4 NAG HNAG 119.897 3.00 +QLR C4 NAG HNAB 119.897 3.00 +QLR HNAG NAG HNAB 120.206 3.00 +QLR C5 CAH CAI 180.000 3.00 +QLR CAH CAI CAZ 180.000 3.00 +QLR CAU CAJ CAW 120.142 1.50 +QLR CAU CAJ HAJ 119.924 1.50 +QLR CAW CAJ HAJ 119.935 1.50 +QLR CAU CAK CAX 120.142 1.50 +QLR CAU CAK HAK 119.924 1.50 +QLR CAX CAK HAK 119.935 1.50 +QLR CAA CAL CAZ 113.993 3.00 +QLR CAA CAL HAL 108.861 1.50 +QLR CAA CAL HALA 108.861 1.50 +QLR CAZ CAL HAL 108.424 1.50 +QLR CAZ CAL HALA 108.424 1.50 +QLR HAL CAL HALA 107.884 1.50 +QLR CAB OAO CAW 117.201 1.50 +QLR CAC OAP CAX 117.201 1.50 +QLR CAD OAQ CAY 114.326 2.47 +QLR CAJ CAU CAK 119.932 1.50 +QLR CAJ CAU CAZ 120.034 1.87 +QLR CAK CAU CAZ 120.034 1.87 +QLR CAJ CAW OAO 124.743 1.50 +QLR CAJ CAW CAY 120.094 1.50 +QLR OAO CAW CAY 115.163 1.50 +QLR CAK CAX OAP 124.743 1.50 +QLR CAK CAX CAY 120.094 1.50 +QLR OAP CAX CAY 115.163 1.50 +QLR OAQ CAY CAW 120.202 1.50 +QLR OAQ CAY CAX 120.202 1.50 +QLR CAW CAY CAX 119.597 1.50 +QLR CAI CAZ CAL 110.635 1.50 +QLR CAI CAZ CAU 111.872 2.00 +QLR CAI CAZ HAZ 107.928 1.50 +QLR CAL CAZ CAU 111.333 3.00 +QLR CAL CAZ HAZ 107.877 1.50 +QLR CAU CAZ HAZ 107.826 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -234,32 +291,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QLR const_sp2_sp2_2 NAF C2 N1 C6 180.000 5.0 2 -QLR const_36 CAE C6 N1 C2 180.000 10.0 2 -QLR other_tor_3 C5 CAH CAI CAZ 180.000 10.0 1 -QLR const_16 CAW CAJ CAU CAZ 180.000 10.0 2 -QLR const_38 CAU CAJ CAW OAO 180.000 10.0 2 -QLR const_20 CAX CAK CAU CAZ 180.000 10.0 2 -QLR const_24 CAU CAK CAX OAP 180.000 10.0 2 -QLR sp3_sp3_22 CAA CAL CAZ CAI 180.000 10.0 3 -QLR sp2_sp2_9 CAJ CAW OAO CAB 180.000 5.0 2 -QLR sp2_sp2_11 CAK CAX OAP CAC 180.000 5.0 2 -QLR sp2_sp2_1 N1 C2 NAF HNAF 180.000 5.0 2 -QLR const_sp2_sp2_4 NAF C2 N3 C4 180.000 5.0 2 -QLR sp2_sp2_13 CAW CAY OAQ CAD 180.000 5.0 2 -QLR sp2_sp3_7 CAJ CAU CAZ CAI 150.000 10.0 6 -QLR const_34 OAO CAW CAY OAQ 0.000 10.0 2 -QLR const_30 OAP CAX CAY OAQ 0.000 10.0 2 -QLR const_sp2_sp2_6 NAG C4 N3 C2 180.000 5.0 2 -QLR sp2_sp2_7 N3 C4 NAG HNAG 0.000 5.0 2 -QLR const_10 NAG C4 C5 CAH 0.000 10.0 2 -QLR other_tor_1 CAI CAH C5 C4 90.000 10.0 1 -QLR const_14 CAH C5 C6 CAE 0.000 10.0 2 -QLR sp2_sp3_1 N1 C6 CAE HAE 150.000 10.0 6 -QLR sp3_sp3_1 HAA CAA CAL CAZ 180.000 10.0 3 -QLR sp3_sp3_11 HAB CAB OAO CAW -60.000 10.0 3 -QLR sp3_sp3_15 HAC CAC OAP CAX -60.000 10.0 3 -QLR sp3_sp3_19 HAD CAD OAQ CAY -60.000 10.0 3 +QLR const_0 NAF C2 N1 C6 180.000 0.0 1 +QLR const_1 CAE C6 N1 C2 180.000 0.0 1 +QLR const_2 CAW CAJ CAU CAZ 180.000 0.0 1 +QLR const_3 CAU CAJ CAW OAO 180.000 0.0 1 +QLR const_4 CAX CAK CAU CAZ 180.000 0.0 1 +QLR const_5 CAU CAK CAX OAP 180.000 0.0 1 +QLR sp3_sp3_1 CAA CAL CAZ CAI 180.000 10.0 3 +QLR sp2_sp2_1 CAJ CAW OAO CAB 180.000 5.0 2 +QLR sp2_sp2_2 CAK CAX OAP CAC 180.000 5.0 2 +QLR sp2_sp2_3 N1 C2 NAF HNAF 180.000 5.0 2 +QLR const_6 NAF C2 N3 C4 180.000 0.0 1 +QLR sp2_sp2_4 CAW CAY OAQ CAD 180.000 5.0 2 +QLR sp2_sp3_1 CAJ CAU CAZ CAI 150.000 20.0 6 +QLR const_7 OAO CAW CAY OAQ 0.000 0.0 1 +QLR const_8 OAP CAX CAY OAQ 0.000 0.0 1 +QLR const_9 NAG C4 N3 C2 180.000 0.0 1 +QLR sp2_sp2_5 N3 C4 NAG HNAG 0.000 5.0 2 +QLR const_10 NAG C4 C5 CAH 0.000 0.0 1 +QLR const_11 CAH C5 C6 CAE 0.000 0.0 1 +QLR sp2_sp3_2 N1 C6 CAE HAE 150.000 20.0 6 +QLR sp3_sp3_2 HAA CAA CAL CAZ 180.000 10.0 3 +QLR sp2_sp3_3 HAB CAB OAO CAW -60.000 20.0 3 +QLR sp2_sp3_4 HAC CAC OAP CAX -60.000 20.0 3 +QLR sp2_sp3_5 HAD CAD OAQ CAY -60.000 20.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -268,61 +324,82 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -QLR chir_1 CAZ CAI CAU CAL negative +QLR chir_1 CAZ CAI CAU CAL negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -QLR plan-1 C2 0.020 -QLR plan-1 C4 0.020 -QLR plan-1 C5 0.020 -QLR plan-1 C6 0.020 -QLR plan-1 CAE 0.020 -QLR plan-1 CAH 0.020 -QLR plan-1 N1 0.020 -QLR plan-1 N3 0.020 -QLR plan-1 NAF 0.020 -QLR plan-1 NAG 0.020 -QLR plan-2 CAJ 0.020 -QLR plan-2 CAK 0.020 -QLR plan-2 CAU 0.020 -QLR plan-2 CAW 0.020 -QLR plan-2 CAX 0.020 -QLR plan-2 CAY 0.020 -QLR plan-2 CAZ 0.020 -QLR plan-2 HAJ 0.020 -QLR plan-2 HAK 0.020 -QLR plan-2 OAO 0.020 -QLR plan-2 OAP 0.020 -QLR plan-2 OAQ 0.020 -QLR plan-3 C2 0.020 -QLR plan-3 HNAA 0.020 -QLR plan-3 HNAF 0.020 -QLR plan-3 NAF 0.020 -QLR plan-4 C4 0.020 -QLR plan-4 HNAB 0.020 -QLR plan-4 HNAG 0.020 -QLR plan-4 NAG 0.020 +QLR plan-1 C2 0.020 +QLR plan-1 C4 0.020 +QLR plan-1 C5 0.020 +QLR plan-1 C6 0.020 +QLR plan-1 CAE 0.020 +QLR plan-1 CAH 0.020 +QLR plan-1 N1 0.020 +QLR plan-1 N3 0.020 +QLR plan-1 NAF 0.020 +QLR plan-1 NAG 0.020 +QLR plan-2 CAJ 0.020 +QLR plan-2 CAK 0.020 +QLR plan-2 CAU 0.020 +QLR plan-2 CAW 0.020 +QLR plan-2 CAX 0.020 +QLR plan-2 CAY 0.020 +QLR plan-2 CAZ 0.020 +QLR plan-2 HAJ 0.020 +QLR plan-2 HAK 0.020 +QLR plan-2 OAO 0.020 +QLR plan-2 OAP 0.020 +QLR plan-2 OAQ 0.020 +QLR plan-3 C2 0.020 +QLR plan-3 HNAA 0.020 +QLR plan-3 HNAF 0.020 +QLR plan-3 NAF 0.020 +QLR plan-4 C4 0.020 +QLR plan-4 HNAB 0.020 +QLR plan-4 HNAG 0.020 +QLR plan-4 NAG 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QLR ring-1 N1 YES +QLR ring-1 C2 YES +QLR ring-1 N3 YES +QLR ring-1 C4 YES +QLR ring-1 C5 YES +QLR ring-1 C6 YES +QLR ring-2 CAJ YES +QLR ring-2 CAK YES +QLR ring-2 CAU YES +QLR ring-2 CAW YES +QLR ring-2 CAX YES +QLR ring-2 CAY YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -QLR SMILES ACDLabs 12.01 C(#CC(c1cc(OC)c(OC)c(OC)c1)CC)c2c(nc(nc2C)N)N -QLR SMILES_CANONICAL CACTVS 3.370 CC[C@@H](C#Cc1c(C)nc(N)nc1N)c2cc(OC)c(OC)c(OC)c2 -QLR SMILES CACTVS 3.370 CC[CH](C#Cc1c(C)nc(N)nc1N)c2cc(OC)c(OC)c(OC)c2 -QLR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 CC[C@@H](C#Cc1c(nc(nc1N)N)C)c2cc(c(c(c2)OC)OC)OC -QLR SMILES "OpenEye OEToolkits" 1.7.0 CCC(C#Cc1c(nc(nc1N)N)C)c2cc(c(c(c2)OC)OC)OC -QLR InChI InChI 1.03 InChI=1S/C19H24N4O3/c1-6-12(7-8-14-11(2)22-19(21)23-18(14)20)13-9-15(24-3)17(26-5)16(10-13)25-4/h9-10,12H,6H2,1-5H3,(H4,20,21,22,23)/t12-/m0/s1 -QLR InChIKey InChI 1.03 LMNOGGWYIMBHHK-LBPRGKRZSA-N +QLR SMILES ACDLabs 12.01 "C(#CC(c1cc(OC)c(OC)c(OC)c1)CC)c2c(nc(nc2C)N)N" +QLR SMILES_CANONICAL CACTVS 3.370 "CC[C@@H](C#Cc1c(C)nc(N)nc1N)c2cc(OC)c(OC)c(OC)c2" +QLR SMILES CACTVS 3.370 "CC[CH](C#Cc1c(C)nc(N)nc1N)c2cc(OC)c(OC)c(OC)c2" +QLR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC[C@@H](C#Cc1c(nc(nc1N)N)C)c2cc(c(c(c2)OC)OC)OC" +QLR SMILES "OpenEye OEToolkits" 1.7.0 "CCC(C#Cc1c(nc(nc1N)N)C)c2cc(c(c(c2)OC)OC)OC" +QLR InChI InChI 1.03 "InChI=1S/C19H24N4O3/c1-6-12(7-8-14-11(2)22-19(21)23-18(14)20)13-9-15(24-3)17(26-5)16(10-13)25-4/h9-10,12H,6H2,1-5H3,(H4,20,21,22,23)/t12-/m0/s1" +QLR InChIKey InChI 1.03 LMNOGGWYIMBHHK-LBPRGKRZSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -QLR acedrg 243 "dictionary generator" -QLR acedrg_database 11 "data source" -QLR rdkit 2017.03.2 "Chemoinformatics tool" -QLR refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QLR acedrg 326 "dictionary generator" +QLR acedrg_database 12 "data source" +QLR rdkit 2023.03.3 "Chemoinformatics tool" +QLR servalcat 0.4.120 'optimization tool' diff --git a/q/QLZ.cif b/q/QLZ.cif index 12a7c31e4..f4763d60c 100644 --- a/q/QLZ.cif +++ b/q/QLZ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,122 +7,175 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -QLZ QLZ 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-propylpyrimidine-2,4-diamine NON-POLYMER 46 24 . -# +QLZ QLZ "5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-propylpyrimidine-2,4-diamine" NON-POLYMER 46 24 . + data_comp_QLZ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QLZ N1 N NRD6 0 15.900 -10.628 -2.424 -QLZ C2 C CR6 0 15.855 -11.050 -3.703 -QLZ N3 N NRD6 0 15.360 -10.330 -4.740 -QLZ C4 C CR6 0 14.872 -9.100 -4.502 -QLZ C5 C CR6 0 14.882 -8.590 -3.205 -QLZ C6 C CR6 0 15.419 -9.405 -2.153 -QLZ CAA C CH3 0 12.349 -7.526 -7.005 -QLZ CAB C CH3 0 8.893 -6.932 -5.010 -QLZ CAC C CH3 0 14.156 -1.794 -4.812 -QLZ NAD N NH2 0 16.334 -12.267 -3.966 -QLZ NAE N NH2 0 15.465 -8.989 -0.876 -QLZ CAF C CSP 0 13.882 -6.196 -2.745 -QLZ CAG C CSP 0 14.363 -7.276 -2.919 -QLZ CAH C CR16 0 10.658 -4.092 -5.943 -QLZ CAI C CR16 0 11.917 -3.506 -5.875 -QLZ CAJ C CR16 0 11.054 -5.184 -3.841 -QLZ CAK C CH2 0 12.835 -8.319 -5.806 -QLZ CAL C CH2 0 13.210 -4.908 -2.545 -QLZ CAM C CH2 0 14.341 -8.370 -5.709 -QLZ OAP O O2 0 8.980 -5.508 -5.004 -QLZ OAQ O O2 0 14.004 -3.205 -4.668 -QLZ CAT C CR6 0 10.225 -4.934 -4.928 -QLZ CAU C CR6 0 12.333 -4.596 -3.750 -QLZ CAW C CR6 0 12.753 -3.749 -4.792 -QLZ HAA H H 0 11.391 -7.655 -7.115 -QLZ HAAA H H 0 12.810 -7.831 -7.806 -QLZ HAAB H H 0 12.534 -6.581 -6.867 -QLZ HAB H H 0 9.067 -7.269 -4.115 -QLZ HABA H H 0 9.548 -7.297 -5.628 -QLZ HABB H H 0 8.002 -7.199 -5.288 -QLZ HAC H H 0 13.481 -1.337 -4.284 -QLZ HACA H H 0 14.053 -1.552 -5.748 -QLZ HACB H H 0 15.039 -1.532 -4.505 -QLZ HNAD H H 0 16.881 -12.384 -4.642 -QLZ HNAA H H 0 16.101 -12.946 -3.462 -QLZ HNAE H H 0 16.236 -8.939 -0.461 -QLZ HNAB H H 0 14.725 -8.769 -0.461 -QLZ HAH H H 0 10.099 -3.918 -6.681 -QLZ HAI H H 0 12.203 -2.935 -6.571 -QLZ HAJ H H 0 10.763 -5.756 -3.147 -QLZ HAK H H 0 12.485 -9.233 -5.868 -QLZ HAKA H H 0 12.471 -7.915 -4.990 -QLZ HAL H H 0 13.866 -4.197 -2.416 -QLZ HALA H H 0 12.649 -4.944 -1.746 -QLZ HAM H H 0 14.685 -8.801 -6.520 -QLZ HAMA H H 0 14.681 -7.449 -5.700 +QLZ N1 N1 N N20 0 16.275 -10.145 -2.151 +QLZ C2 C2 C CR6 0 16.387 -10.550 -3.427 +QLZ N3 N3 N N20 0 15.828 -9.957 -4.504 +QLZ C4 C4 C CR6 0 15.088 -8.854 -4.292 +QLZ C5 C5 C CR6 0 14.915 -8.359 -3.000 +QLZ C6 C6 C CR6 0 15.540 -9.048 -1.915 +QLZ CAA CAA C CH3 0 12.393 -7.856 -6.913 +QLZ CAB CAB C CH3 0 8.282 -6.736 -5.244 +QLZ CAC CAC C CH3 0 14.449 -2.185 -4.976 +QLZ NAD NAD N NH2 0 17.131 -11.657 -3.650 +QLZ NAE NAE N NH2 0 15.437 -8.656 -0.634 +QLZ CAF CAF C CSP 0 13.441 -6.212 -2.622 +QLZ CAG CAG C CSP 0 14.121 -7.183 -2.767 +QLZ CAH CAH C CR16 0 10.706 -4.237 -6.307 +QLZ CAI CAI C CR16 0 11.865 -3.556 -5.972 +QLZ CAJ CAJ C CR16 0 10.789 -5.387 -4.219 +QLZ CAK CAK C CH2 0 13.055 -8.664 -5.797 +QLZ CAL CAL C CH2 0 12.573 -5.036 -2.506 +QLZ CAM CAM C CH2 0 14.482 -8.225 -5.511 +QLZ OAP OAP O O 0 9.010 -5.727 -5.954 +QLZ OAQ OAQ O O 0 13.654 -3.170 -4.310 +QLZ CAT CAT C CR6 0 10.156 -5.162 -5.436 +QLZ CAU CAU C CR6 0 11.942 -4.716 -3.856 +QLZ CAW CAW C CR6 0 12.491 -3.790 -4.754 +QLZ HAA HAA H H 0 11.488 -8.188 -7.062 +QLZ HAAA HAAA H H 0 12.909 -7.946 -7.737 +QLZ HAAB HAAB H H 0 12.352 -6.914 -6.658 +QLZ HAB HAB H H 0 8.860 -7.499 -5.084 +QLZ HABA HABA H H 0 7.518 -7.014 -5.774 +QLZ HABB HABB H H 0 7.974 -6.377 -4.396 +QLZ HAC HAC H H 0 14.786 -2.550 -5.810 +QLZ HACA HACA H H 0 15.195 -1.933 -4.407 +QLZ HACB HACB H H 0 13.905 -1.402 -5.161 +QLZ HNAD HNAD H H 0 17.235 -11.963 -4.467 +QLZ HNAA HNAA H H 0 17.514 -12.078 -2.981 +QLZ HNAE HNAE H H 0 15.842 -9.114 -0.005 +QLZ HNAB HNAB H H 0 14.976 -7.952 -0.403 +QLZ HAH HAH H H 0 10.291 -4.071 -7.137 +QLZ HAI HAI H H 0 12.223 -2.933 -6.581 +QLZ HAJ HAJ H H 0 10.431 -6.012 -3.608 +QLZ HAK HAK H H 0 13.057 -9.606 -6.049 +QLZ HAKA HAKA H H 0 12.525 -8.573 -4.984 +QLZ HAL HAL H H 0 13.099 -4.273 -2.185 +QLZ HALA HALA H H 0 11.870 -5.222 -1.848 +QLZ HAM HAM H H 0 15.037 -8.446 -6.288 +QLZ HAMA HAMA H H 0 14.508 -7.250 -5.416 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QLZ N1 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +QLZ C2 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|C<4>,1|N<3>} +QLZ N3 N[6a](C[6a]C[6a]C)(C[6a]N[6a]N){1|C<2>,1|C<3>} +QLZ C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH){1|N<2>,2|N<3>} +QLZ C5 C[6a](C[6a]N[6a]C)(C[6a]N[6a]N)(CC){1|C<3>} +QLZ C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<4>,1|N<2>,1|N<3>} +QLZ CAA C(CCHH)(H)3 +QLZ CAB C(OC[6a])(H)3 +QLZ CAC C(OC[6a])(H)3 +QLZ NAD N(C[6a]N[6a]2)(H)2 +QLZ NAE N(C[6a]C[6a]N[6a])(H)2 +QLZ CAF C(CC[6a]HH)(CC[6a]) +QLZ CAG C(C[6a]C[6a]2)(CC) +QLZ CAH C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +QLZ CAI C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|O<2>} +QLZ CAJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +QLZ CAK C(CC[6a]HH)(CH3)(H)2 +QLZ CAL C(C[6a]C[6a]2)(CC)(H)2 +QLZ CAM C(C[6a]C[6a]N[6a])(CCHH)(H)2 +QLZ OAP O(C[6a]C[6a]2)(CH3) +QLZ OAQ O(C[6a]C[6a]2)(CH3) +QLZ CAT C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|C<4>,1|H<1>} +QLZ CAU C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,1|H<1>,1|O<2>} +QLZ CAW C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +QLZ HAA H(CCHH) +QLZ HAAA H(CCHH) +QLZ HAAB H(CCHH) +QLZ HAB H(CHHO) +QLZ HABA H(CHHO) +QLZ HABB H(CHHO) +QLZ HAC H(CHHO) +QLZ HACA H(CHHO) +QLZ HACB H(CHHO) +QLZ HNAD H(NC[6a]H) +QLZ HNAA H(NC[6a]H) +QLZ HNAE H(NC[6a]H) +QLZ HNAB H(NC[6a]H) +QLZ HAH H(C[6a]C[6a]2) +QLZ HAI H(C[6a]C[6a]2) +QLZ HAJ H(C[6a]C[6a]2) +QLZ HAK H(CCCH) +QLZ HAKA H(CCCH) +QLZ HAL H(CC[6a]CH) +QLZ HALA H(CC[6a]CH) +QLZ HAM H(CC[6a]CH) +QLZ HAMA H(CC[6a]CH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -QLZ N1 C2 DOUBLE y 1.342 0.0100 1.342 0.0100 -QLZ N1 C6 SINGLE y 1.339 0.0100 1.339 0.0100 -QLZ C2 N3 SINGLE y 1.350 0.0100 1.350 0.0100 -QLZ C2 NAD SINGLE n 1.334 0.0100 1.334 0.0100 -QLZ N3 C4 DOUBLE y 1.339 0.0100 1.339 0.0100 -QLZ C4 CAM SINGLE n 1.504 0.0100 1.504 0.0100 -QLZ C4 C5 SINGLE y 1.376 0.0200 1.376 0.0200 -QLZ C5 CAG SINGLE n 1.439 0.0120 1.439 0.0120 -QLZ C5 C6 DOUBLE y 1.433 0.0100 1.433 0.0100 -QLZ C6 NAE SINGLE n 1.343 0.0100 1.343 0.0100 -QLZ CAA CAK SINGLE n 1.517 0.0200 1.517 0.0200 -QLZ CAB OAP SINGLE n 1.424 0.0117 1.424 0.0117 -QLZ CAC OAQ SINGLE n 1.424 0.0117 1.424 0.0117 -QLZ CAF CAG TRIPLE n 1.195 0.0100 1.195 0.0100 -QLZ CAF CAL SINGLE n 1.466 0.0100 1.466 0.0100 -QLZ CAH CAI DOUBLE y 1.387 0.0100 1.387 0.0100 -QLZ CAH CAT SINGLE y 1.386 0.0109 1.386 0.0109 -QLZ CAI CAW SINGLE y 1.385 0.0100 1.385 0.0100 -QLZ CAJ CAT DOUBLE y 1.386 0.0100 1.386 0.0100 -QLZ CAJ CAU SINGLE y 1.404 0.0139 1.404 0.0139 -QLZ CAK CAM SINGLE n 1.509 0.0200 1.509 0.0200 -QLZ CAL CAU SINGLE n 1.520 0.0100 1.520 0.0100 -QLZ OAP CAT SINGLE n 1.372 0.0100 1.372 0.0100 -QLZ OAQ CAW SINGLE n 1.365 0.0147 1.365 0.0147 -QLZ CAU CAW DOUBLE y 1.398 0.0100 1.398 0.0100 -QLZ CAA HAA SINGLE n 1.089 0.0100 0.973 0.0157 -QLZ CAA HAAA SINGLE n 1.089 0.0100 0.973 0.0157 -QLZ CAA HAAB SINGLE n 1.089 0.0100 0.973 0.0157 -QLZ CAB HAB SINGLE n 1.089 0.0100 0.971 0.0157 -QLZ CAB HABA SINGLE n 1.089 0.0100 0.971 0.0157 -QLZ CAB HABB SINGLE n 1.089 0.0100 0.971 0.0157 -QLZ CAC HAC SINGLE n 1.089 0.0100 0.971 0.0157 -QLZ CAC HACA SINGLE n 1.089 0.0100 0.971 0.0157 -QLZ CAC HACB SINGLE n 1.089 0.0100 0.971 0.0157 -QLZ NAD HNAD SINGLE n 1.016 0.0100 0.877 0.0200 -QLZ NAD HNAA SINGLE n 1.016 0.0100 0.877 0.0200 -QLZ NAE HNAE SINGLE n 1.016 0.0100 0.877 0.0200 -QLZ NAE HNAB SINGLE n 1.016 0.0100 0.877 0.0200 -QLZ CAH HAH SINGLE n 1.082 0.0130 0.942 0.0174 -QLZ CAI HAI SINGLE n 1.082 0.0130 0.944 0.0200 -QLZ CAJ HAJ SINGLE n 1.082 0.0130 0.945 0.0164 -QLZ CAK HAK SINGLE n 1.089 0.0100 0.981 0.0200 -QLZ CAK HAKA SINGLE n 1.089 0.0100 0.981 0.0200 -QLZ CAL HAL SINGLE n 1.089 0.0100 0.977 0.0103 -QLZ CAL HALA SINGLE n 1.089 0.0100 0.977 0.0103 -QLZ CAM HAM SINGLE n 1.089 0.0100 0.981 0.0150 -QLZ CAM HAMA SINGLE n 1.089 0.0100 0.981 0.0150 +QLZ N1 C2 DOUBLE y 1.343 0.0100 1.343 0.0100 +QLZ N1 C6 SINGLE y 1.340 0.0100 1.340 0.0100 +QLZ C2 N3 SINGLE y 1.350 0.0100 1.350 0.0100 +QLZ C2 NAD SINGLE n 1.350 0.0100 1.350 0.0100 +QLZ N3 C4 DOUBLE y 1.344 0.0128 1.344 0.0128 +QLZ C4 CAM SINGLE n 1.497 0.0100 1.497 0.0100 +QLZ C4 C5 SINGLE y 1.392 0.0100 1.392 0.0100 +QLZ C5 CAG SINGLE n 1.437 0.0100 1.437 0.0100 +QLZ C5 C6 DOUBLE y 1.426 0.0115 1.426 0.0115 +QLZ C6 NAE SINGLE n 1.340 0.0100 1.340 0.0100 +QLZ CAA CAK SINGLE n 1.518 0.0195 1.518 0.0195 +QLZ CAB OAP SINGLE n 1.424 0.0142 1.424 0.0142 +QLZ CAC OAQ SINGLE n 1.424 0.0142 1.424 0.0142 +QLZ CAF CAG TRIPLE n 1.195 0.0153 1.195 0.0153 +QLZ CAF CAL SINGLE n 1.466 0.0100 1.466 0.0100 +QLZ CAH CAI DOUBLE y 1.386 0.0100 1.386 0.0100 +QLZ CAH CAT SINGLE y 1.385 0.0121 1.385 0.0121 +QLZ CAI CAW SINGLE y 1.385 0.0100 1.385 0.0100 +QLZ CAJ CAT DOUBLE y 1.384 0.0108 1.384 0.0108 +QLZ CAJ CAU SINGLE y 1.381 0.0100 1.381 0.0100 +QLZ CAK CAM SINGLE n 1.516 0.0102 1.516 0.0102 +QLZ CAL CAU SINGLE n 1.522 0.0100 1.522 0.0100 +QLZ OAP CAT SINGLE n 1.371 0.0100 1.371 0.0100 +QLZ OAQ CAW SINGLE n 1.370 0.0173 1.370 0.0173 +QLZ CAU CAW DOUBLE y 1.398 0.0100 1.398 0.0100 +QLZ CAA HAA SINGLE n 1.092 0.0100 0.976 0.0140 +QLZ CAA HAAA SINGLE n 1.092 0.0100 0.976 0.0140 +QLZ CAA HAAB SINGLE n 1.092 0.0100 0.976 0.0140 +QLZ CAB HAB SINGLE n 1.092 0.0100 0.971 0.0159 +QLZ CAB HABA SINGLE n 1.092 0.0100 0.971 0.0159 +QLZ CAB HABB SINGLE n 1.092 0.0100 0.971 0.0159 +QLZ CAC HAC SINGLE n 1.092 0.0100 0.971 0.0159 +QLZ CAC HACA SINGLE n 1.092 0.0100 0.971 0.0159 +QLZ CAC HACB SINGLE n 1.092 0.0100 0.971 0.0159 +QLZ NAD HNAD SINGLE n 1.013 0.0120 0.877 0.0200 +QLZ NAD HNAA SINGLE n 1.013 0.0120 0.877 0.0200 +QLZ NAE HNAE SINGLE n 1.013 0.0120 0.875 0.0200 +QLZ NAE HNAB SINGLE n 1.013 0.0120 0.875 0.0200 +QLZ CAH HAH SINGLE n 1.085 0.0150 0.943 0.0190 +QLZ CAI HAI SINGLE n 1.085 0.0150 0.943 0.0178 +QLZ CAJ HAJ SINGLE n 1.085 0.0150 0.945 0.0144 +QLZ CAK HAK SINGLE n 1.092 0.0100 0.975 0.0200 +QLZ CAK HAKA SINGLE n 1.092 0.0100 0.975 0.0200 +QLZ CAL HAL SINGLE n 1.092 0.0100 0.981 0.0102 +QLZ CAL HALA SINGLE n 1.092 0.0100 0.981 0.0102 +QLZ CAM HAM SINGLE n 1.092 0.0100 0.979 0.0139 +QLZ CAM HAMA SINGLE n 1.092 0.0100 0.979 0.0139 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -131,84 +183,85 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QLZ C2 N1 C6 117.338 1.50 -QLZ N1 C2 N3 124.155 1.50 -QLZ N1 C2 NAD 117.794 1.50 -QLZ N3 C2 NAD 118.051 1.50 -QLZ C2 N3 C4 117.291 1.50 -QLZ N3 C4 CAM 115.998 1.50 -QLZ N3 C4 C5 120.348 1.50 -QLZ CAM C4 C5 123.654 3.00 -QLZ C4 C5 CAG 120.054 1.50 -QLZ C4 C5 C6 119.892 1.50 -QLZ CAG C5 C6 120.054 1.50 -QLZ N1 C6 C5 120.975 1.50 -QLZ N1 C6 NAE 117.395 1.55 -QLZ C5 C6 NAE 121.629 1.50 -QLZ CAK CAA HAA 109.589 1.50 -QLZ CAK CAA HAAA 109.589 1.50 -QLZ CAK CAA HAAB 109.589 1.50 -QLZ HAA CAA HAAA 109.380 1.50 -QLZ HAA CAA HAAB 109.380 1.50 -QLZ HAAA CAA HAAB 109.380 1.50 -QLZ OAP CAB HAB 109.428 1.50 -QLZ OAP CAB HABA 109.428 1.50 -QLZ OAP CAB HABB 109.428 1.50 -QLZ HAB CAB HABA 109.509 1.50 -QLZ HAB CAB HABB 109.509 1.50 -QLZ HABA CAB HABB 109.509 1.50 -QLZ OAQ CAC HAC 109.428 1.50 -QLZ OAQ CAC HACA 109.428 1.50 -QLZ OAQ CAC HACB 109.428 1.50 -QLZ HAC CAC HACA 109.509 1.50 -QLZ HAC CAC HACB 109.509 1.50 -QLZ HACA CAC HACB 109.509 1.50 -QLZ C2 NAD HNAD 119.826 1.50 -QLZ C2 NAD HNAA 119.826 1.50 -QLZ HNAD NAD HNAA 120.348 1.96 -QLZ C6 NAE HNAE 119.860 1.50 -QLZ C6 NAE HNAB 119.860 1.50 -QLZ HNAE NAE HNAB 120.280 1.85 -QLZ CAG CAF CAL 180.000 3.00 -QLZ C5 CAG CAF 176.822 1.59 -QLZ CAI CAH CAT 120.124 1.50 -QLZ CAI CAH HAH 119.845 1.50 -QLZ CAT CAH HAH 120.031 1.50 -QLZ CAH CAI CAW 120.150 1.50 -QLZ CAH CAI HAI 119.833 1.50 -QLZ CAW CAI HAI 120.017 1.50 -QLZ CAT CAJ CAU 120.791 1.50 -QLZ CAT CAJ HAJ 120.106 1.50 -QLZ CAU CAJ HAJ 119.103 1.50 -QLZ CAA CAK CAM 112.977 1.82 -QLZ CAA CAK HAK 108.952 1.50 -QLZ CAA CAK HAKA 108.952 1.50 -QLZ CAM CAK HAK 109.304 1.50 -QLZ CAM CAK HAKA 109.304 1.50 -QLZ HAK CAK HAKA 107.816 1.50 -QLZ CAF CAL CAU 110.391 2.26 -QLZ CAF CAL HAL 110.098 1.50 -QLZ CAF CAL HALA 110.098 1.50 -QLZ CAU CAL HAL 108.985 1.50 -QLZ CAU CAL HALA 108.985 1.50 -QLZ HAL CAL HALA 107.820 1.50 -QLZ C4 CAM CAK 114.198 2.33 -QLZ C4 CAM HAM 108.621 1.50 -QLZ C4 CAM HAMA 108.621 1.50 -QLZ CAK CAM HAM 108.125 1.50 -QLZ CAK CAM HAMA 108.125 1.50 -QLZ HAM CAM HAMA 107.399 1.87 -QLZ CAB OAP CAT 117.529 1.50 -QLZ CAC OAQ CAW 118.009 1.50 -QLZ CAH CAT CAJ 120.017 1.50 -QLZ CAH CAT OAP 119.930 3.00 -QLZ CAJ CAT OAP 120.052 3.00 -QLZ CAJ CAU CAL 120.598 1.50 -QLZ CAJ CAU CAW 118.408 1.50 -QLZ CAL CAU CAW 120.994 1.50 -QLZ CAI CAW OAQ 124.072 1.50 -QLZ CAI CAW CAU 120.509 1.50 -QLZ OAQ CAW CAU 115.419 1.50 +QLZ C2 N1 C6 116.740 1.50 +QLZ N1 C2 N3 125.941 1.50 +QLZ N1 C2 NAD 116.812 1.50 +QLZ N3 C2 NAD 117.248 1.50 +QLZ C2 N3 C4 116.811 1.50 +QLZ N3 C4 CAM 116.852 2.16 +QLZ N3 C4 C5 120.490 1.50 +QLZ CAM C4 C5 122.658 1.50 +QLZ C4 C5 CAG 120.153 2.34 +QLZ C4 C5 C6 119.549 2.35 +QLZ CAG C5 C6 120.298 1.50 +QLZ N1 C6 C5 120.470 1.50 +QLZ N1 C6 NAE 117.095 1.50 +QLZ C5 C6 NAE 122.435 1.50 +QLZ CAK CAA HAA 109.626 1.50 +QLZ CAK CAA HAAA 109.626 1.50 +QLZ CAK CAA HAAB 109.626 1.50 +QLZ HAA CAA HAAA 109.381 1.50 +QLZ HAA CAA HAAB 109.381 1.50 +QLZ HAAA CAA HAAB 109.381 1.50 +QLZ OAP CAB HAB 109.437 1.50 +QLZ OAP CAB HABA 109.437 1.50 +QLZ OAP CAB HABB 109.437 1.50 +QLZ HAB CAB HABA 109.501 1.55 +QLZ HAB CAB HABB 109.501 1.55 +QLZ HABA CAB HABB 109.501 1.55 +QLZ OAQ CAC HAC 109.437 1.50 +QLZ OAQ CAC HACA 109.437 1.50 +QLZ OAQ CAC HACB 109.437 1.50 +QLZ HAC CAC HACA 109.501 1.55 +QLZ HAC CAC HACB 109.501 1.55 +QLZ HACA CAC HACB 109.501 1.55 +QLZ C2 NAD HNAD 119.879 3.00 +QLZ C2 NAD HNAA 119.879 3.00 +QLZ HNAD NAD HNAA 120.242 3.00 +QLZ C6 NAE HNAE 119.897 3.00 +QLZ C6 NAE HNAB 119.897 3.00 +QLZ HNAE NAE HNAB 120.206 3.00 +QLZ CAG CAF CAL 180.000 3.00 +QLZ C5 CAG CAF 180.000 3.00 +QLZ CAI CAH CAT 120.141 1.50 +QLZ CAI CAH HAH 119.834 1.50 +QLZ CAT CAH HAH 120.025 1.50 +QLZ CAH CAI CAW 120.076 1.50 +QLZ CAH CAI HAI 119.872 1.50 +QLZ CAW CAI HAI 120.052 1.50 +QLZ CAT CAJ CAU 121.402 1.50 +QLZ CAT CAJ HAJ 119.719 1.50 +QLZ CAU CAJ HAJ 118.879 1.50 +QLZ CAA CAK CAM 111.578 1.50 +QLZ CAA CAK HAK 109.086 1.50 +QLZ CAA CAK HAKA 109.086 1.50 +QLZ CAM CAK HAK 109.310 1.50 +QLZ CAM CAK HAKA 109.310 1.50 +QLZ HAK CAK HAKA 108.106 1.50 +QLZ CAF CAL CAU 111.099 3.00 +QLZ CAF CAL HAL 108.778 1.50 +QLZ CAF CAL HALA 108.778 1.50 +QLZ CAU CAL HAL 109.100 1.50 +QLZ CAU CAL HALA 109.100 1.50 +QLZ HAL CAL HALA 108.071 1.50 +QLZ C4 CAM CAK 113.991 3.00 +QLZ C4 CAM HAM 108.663 1.50 +QLZ C4 CAM HAMA 108.663 1.50 +QLZ CAK CAM HAM 108.549 1.50 +QLZ CAK CAM HAMA 108.549 1.50 +QLZ HAM CAM HAMA 107.491 3.00 +QLZ CAB OAP CAT 117.513 1.50 +QLZ CAC OAQ CAW 117.934 2.75 +QLZ CAH CAT CAJ 119.785 1.50 +QLZ CAH CAT OAP 119.802 3.00 +QLZ CAJ CAT OAP 120.412 3.00 +QLZ CAJ CAU CAL 121.039 2.39 +QLZ CAJ CAU CAW 118.219 1.50 +QLZ CAL CAU CAW 120.742 3.00 +QLZ CAI CAW OAQ 124.126 1.50 +QLZ CAI CAW CAU 120.376 1.50 +QLZ OAQ CAW CAU 115.498 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -219,85 +272,103 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QLZ const_sp2_sp2_2 NAD C2 N1 C6 180.000 5.0 2 -QLZ const_36 NAE C6 N1 C2 180.000 10.0 2 -QLZ other_tor_3 CAL CAF CAG C5 180.000 10.0 1 -QLZ sp3_sp3_18 CAG CAF CAL CAU 180.000 10.0 3 -QLZ const_15 CAT CAH CAI CAW 0.000 10.0 2 -QLZ const_38 CAI CAH CAT OAP 180.000 10.0 2 -QLZ const_20 CAH CAI CAW OAQ 180.000 10.0 2 -QLZ const_32 CAU CAJ CAT OAP 180.000 10.0 2 -QLZ const_28 CAT CAJ CAU CAL 180.000 10.0 2 -QLZ sp3_sp3_21 CAA CAK CAM C4 180.000 10.0 3 -QLZ sp2_sp3_8 CAJ CAU CAL CAF -90.000 10.0 6 -QLZ sp2_sp2_9 CAH CAT OAP CAB 180.000 5.0 2 -QLZ const_sp2_sp2_4 NAD C2 N3 C4 180.000 5.0 2 -QLZ sp2_sp2_1 N1 C2 NAD HNAD 180.000 5.0 2 -QLZ sp2_sp2_11 CAI CAW OAQ CAC 180.000 5.0 2 -QLZ const_26 CAL CAU CAW OAQ 0.000 10.0 2 -QLZ const_sp2_sp2_6 CAM C4 N3 C2 180.000 5.0 2 -QLZ sp2_sp3_2 N3 C4 CAM CAK -90.000 10.0 6 -QLZ const_10 CAM C4 C5 CAG 0.000 10.0 2 -QLZ other_tor_1 CAF CAG C5 C4 90.000 10.0 1 -QLZ const_14 CAG C5 C6 NAE 0.000 10.0 2 -QLZ sp2_sp2_7 N1 C6 NAE HNAE 0.000 5.0 2 -QLZ sp3_sp3_1 HAA CAA CAK CAM 180.000 10.0 3 -QLZ sp3_sp3_11 HAB CAB OAP CAT -60.000 10.0 3 -QLZ sp3_sp3_15 HAC CAC OAQ CAW -60.000 10.0 3 +QLZ const_0 NAD C2 N1 C6 180.000 0.0 1 +QLZ const_1 NAE C6 N1 C2 180.000 0.0 1 +QLZ const_2 CAT CAH CAI CAW 0.000 0.0 1 +QLZ const_3 CAI CAH CAT OAP 180.000 0.0 1 +QLZ const_4 CAH CAI CAW OAQ 180.000 0.0 1 +QLZ const_5 CAU CAJ CAT OAP 180.000 0.0 1 +QLZ const_6 CAT CAJ CAU CAL 180.000 0.0 1 +QLZ sp3_sp3_1 CAA CAK CAM C4 180.000 10.0 3 +QLZ sp2_sp3_1 CAJ CAU CAL CAF -90.000 20.0 6 +QLZ sp2_sp2_1 CAH CAT OAP CAB 180.000 5.0 2 +QLZ const_7 NAD C2 N3 C4 180.000 0.0 1 +QLZ sp2_sp2_2 N1 C2 NAD HNAD 180.000 5.0 2 +QLZ sp2_sp2_3 CAI CAW OAQ CAC 180.000 5.0 2 +QLZ const_8 CAL CAU CAW OAQ 0.000 0.0 1 +QLZ const_9 CAM C4 N3 C2 180.000 0.0 1 +QLZ sp2_sp3_2 N3 C4 CAM CAK -90.000 20.0 6 +QLZ const_10 CAM C4 C5 CAG 0.000 0.0 1 +QLZ const_11 CAG C5 C6 NAE 0.000 0.0 1 +QLZ sp2_sp2_4 N1 C6 NAE HNAE 0.000 5.0 2 +QLZ sp3_sp3_2 HAA CAA CAK CAM 180.000 10.0 3 +QLZ sp2_sp3_3 HAB CAB OAP CAT -60.000 20.0 3 +QLZ sp2_sp3_4 HAC CAC OAQ CAW -60.000 20.0 3 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -QLZ plan-1 C2 0.020 -QLZ plan-1 C4 0.020 -QLZ plan-1 C5 0.020 -QLZ plan-1 C6 0.020 -QLZ plan-1 CAG 0.020 -QLZ plan-1 CAM 0.020 -QLZ plan-1 N1 0.020 -QLZ plan-1 N3 0.020 -QLZ plan-1 NAD 0.020 -QLZ plan-1 NAE 0.020 -QLZ plan-2 CAH 0.020 -QLZ plan-2 CAI 0.020 -QLZ plan-2 CAJ 0.020 -QLZ plan-2 CAL 0.020 -QLZ plan-2 CAT 0.020 -QLZ plan-2 CAU 0.020 -QLZ plan-2 CAW 0.020 -QLZ plan-2 HAH 0.020 -QLZ plan-2 HAI 0.020 -QLZ plan-2 HAJ 0.020 -QLZ plan-2 OAP 0.020 -QLZ plan-2 OAQ 0.020 -QLZ plan-3 C2 0.020 -QLZ plan-3 HNAA 0.020 -QLZ plan-3 HNAD 0.020 -QLZ plan-3 NAD 0.020 -QLZ plan-4 C6 0.020 -QLZ plan-4 HNAB 0.020 -QLZ plan-4 HNAE 0.020 -QLZ plan-4 NAE 0.020 +QLZ plan-1 C2 0.020 +QLZ plan-1 C4 0.020 +QLZ plan-1 C5 0.020 +QLZ plan-1 C6 0.020 +QLZ plan-1 CAG 0.020 +QLZ plan-1 CAM 0.020 +QLZ plan-1 N1 0.020 +QLZ plan-1 N3 0.020 +QLZ plan-1 NAD 0.020 +QLZ plan-1 NAE 0.020 +QLZ plan-2 CAH 0.020 +QLZ plan-2 CAI 0.020 +QLZ plan-2 CAJ 0.020 +QLZ plan-2 CAL 0.020 +QLZ plan-2 CAT 0.020 +QLZ plan-2 CAU 0.020 +QLZ plan-2 CAW 0.020 +QLZ plan-2 HAH 0.020 +QLZ plan-2 HAI 0.020 +QLZ plan-2 HAJ 0.020 +QLZ plan-2 OAP 0.020 +QLZ plan-2 OAQ 0.020 +QLZ plan-3 C2 0.020 +QLZ plan-3 HNAA 0.020 +QLZ plan-3 HNAD 0.020 +QLZ plan-3 NAD 0.020 +QLZ plan-4 C6 0.020 +QLZ plan-4 HNAB 0.020 +QLZ plan-4 HNAE 0.020 +QLZ plan-4 NAE 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QLZ ring-1 N1 YES +QLZ ring-1 C2 YES +QLZ ring-1 N3 YES +QLZ ring-1 C4 YES +QLZ ring-1 C5 YES +QLZ ring-1 C6 YES +QLZ ring-2 CAH YES +QLZ ring-2 CAI YES +QLZ ring-2 CAJ YES +QLZ ring-2 CAT YES +QLZ ring-2 CAU YES +QLZ ring-2 CAW YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -QLZ SMILES ACDLabs 12.01 n2c(c(C#CCc1cc(OC)ccc1OC)c(nc2N)N)CCC -QLZ SMILES_CANONICAL CACTVS 3.370 CCCc1nc(N)nc(N)c1C#CCc2cc(OC)ccc2OC -QLZ SMILES CACTVS 3.370 CCCc1nc(N)nc(N)c1C#CCc2cc(OC)ccc2OC -QLZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 CCCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC -QLZ SMILES "OpenEye OEToolkits" 1.7.0 CCCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC -QLZ InChI InChI 1.03 InChI=1S/C18H22N4O2/c1-4-6-15-14(17(19)22-18(20)21-15)8-5-7-12-11-13(23-2)9-10-16(12)24-3/h9-11H,4,6-7H2,1-3H3,(H4,19,20,21,22) -QLZ InChIKey InChI 1.03 VSWSZIRWLYCVMG-UHFFFAOYSA-N +QLZ SMILES ACDLabs 12.01 "n2c(c(C#CCc1cc(OC)ccc1OC)c(nc2N)N)CCC" +QLZ SMILES_CANONICAL CACTVS 3.370 "CCCc1nc(N)nc(N)c1C#CCc2cc(OC)ccc2OC" +QLZ SMILES CACTVS 3.370 "CCCc1nc(N)nc(N)c1C#CCc2cc(OC)ccc2OC" +QLZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC" +QLZ SMILES "OpenEye OEToolkits" 1.7.0 "CCCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC" +QLZ InChI InChI 1.03 "InChI=1S/C18H22N4O2/c1-4-6-15-14(17(19)22-18(20)21-15)8-5-7-12-11-13(23-2)9-10-16(12)24-3/h9-11H,4,6-7H2,1-3H3,(H4,19,20,21,22)" +QLZ InChIKey InChI 1.03 VSWSZIRWLYCVMG-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -QLZ acedrg 243 "dictionary generator" -QLZ acedrg_database 11 "data source" -QLZ rdkit 2017.03.2 "Chemoinformatics tool" -QLZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QLZ acedrg 326 "dictionary generator" +QLZ acedrg_database 12 "data source" +QLZ rdkit 2023.03.3 "Chemoinformatics tool" +QLZ servalcat 0.4.120 'optimization tool' diff --git a/q/QMV.cif b/q/QMV.cif index f749b438a..3fc34439f 100644 --- a/q/QMV.cif +++ b/q/QMV.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,110 +7,156 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -QMV QMV 6-[4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-1H-imidazol-5-yl]imidazo[1,2-b]pyridazine-3-carbonitrile NON-POLYMER 39 27 . -# +QMV QMV "6-[4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-1H-imidazol-5-yl]imidazo[1,2-b]pyridazine-3-carbonitrile" NON-POLYMER 39 27 . + data_comp_QMV -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QMV C13 C CR6 0 7.617 12.461 3.995 -QMV C18 C CR15 0 4.080 9.807 8.444 -QMV C16 C CR16 0 7.248 11.238 6.014 -QMV C15 C CR6 0 8.096 11.944 5.175 -QMV C20 C CH2 0 2.531 7.951 7.832 -QMV C21 C CH2 0 3.040 6.538 7.641 -QMV C23 C CR16 0 4.847 8.130 4.235 -QMV C24 C CR16 0 4.541 7.502 3.010 -QMV C11 C CR16 0 5.452 11.591 4.460 -QMV C12 C CR16 0 6.303 12.296 3.622 -QMV C27 C CR15 0 1.245 7.076 1.771 -QMV CL1 CL CL 0 9.747 12.163 5.623 -QMV N2 N NSP 0 -1.180 8.435 4.041 -QMV C3 C CSP 0 -0.183 8.122 3.559 -QMV C4 C CR5 0 1.036 7.720 2.957 -QMV N5 N NT 0 2.262 7.928 3.514 -QMV N6 N NRD6 0 2.527 8.558 4.724 -QMV C7 C CR6 0 3.839 8.635 5.065 -QMV C8 C CR5 0 4.116 9.279 6.308 -QMV C9 C CR5 0 5.001 10.306 6.550 -QMV C10 C CR6 0 5.910 11.054 5.663 -QMV F14 F F 0 8.457 13.148 3.184 -QMV N17 N NRD5 0 4.957 10.619 7.905 -QMV N19 N NR5 0 3.540 8.971 7.533 -QMV O22 O OH1 0 4.254 6.314 8.332 -QMV C25 C CR56 0 3.175 7.404 2.645 -QMV N26 N NRD5 0 2.558 6.871 1.557 -QMV H35 H H 0 3.853 9.803 9.352 -QMV H34 H H 0 7.569 10.885 6.816 -QMV H31 H H 0 2.241 8.062 8.758 -QMV H30 H H 0 1.756 8.096 7.258 -QMV H28 H H 0 3.172 6.370 6.692 -QMV H29 H H 0 2.366 5.912 7.964 -QMV H37 H H 0 5.749 8.205 4.495 -QMV H38 H H 0 5.216 7.160 2.454 -QMV H32 H H 0 4.554 11.473 4.214 -QMV H33 H H 0 5.991 12.657 2.811 -QMV H39 H H 0 0.580 6.800 1.162 -QMV H36 H H 0 4.535 5.539 8.139 +QMV C13 C1 C CR6 0 4.313 0.038 2.089 +QMV C18 C2 C CR15 0 0.949 -0.223 -3.160 +QMV C16 C3 C CR16 0 2.276 -0.836 1.210 +QMV C15 C4 C CR6 0 3.209 -0.769 2.227 +QMV C20 C5 C CH2 0 -1.463 -0.661 -3.252 +QMV C21 C6 C CH2 0 -2.356 0.554 -3.207 +QMV C23 C7 C CR16 0 -1.926 -1.567 -0.021 +QMV C24 C8 C CR16 0 -2.835 -1.511 1.021 +QMV C11 C9 C CR16 0 3.582 0.720 -0.054 +QMV C12 C10 C CR16 0 4.510 0.787 0.969 +QMV C27 C11 C CR15 0 -2.844 0.813 3.728 +QMV CL1 CL1 CL CL 0 2.980 -1.709 3.657 +QMV N2 N1 N NSP 0 -0.118 3.114 3.489 +QMV C3 C12 C CSP 0 -0.845 2.259 3.277 +QMV C4 C13 C CR5 0 -1.752 1.198 3.013 +QMV N5 N2 N NH0 0 -1.658 0.359 1.940 +QMV N6 N3 N N20 0 -0.749 0.309 0.914 +QMV C7 C14 C CR6 0 -0.856 -0.622 -0.063 +QMV C8 C15 C CR5 0 0.094 -0.500 -1.130 +QMV C9 C16 C CR5 0 1.453 -0.137 -1.050 +QMV C10 C17 C CR6 0 2.428 -0.055 0.061 +QMV F14 F1 F F 0 5.224 0.089 3.092 +QMV N17 N4 N N20 0 1.961 -0.062 -2.347 +QMV N19 N5 N NH0 0 -0.216 -0.463 -2.500 +QMV O22 O1 O OH1 0 -1.740 1.678 -3.808 +QMV C25 C18 C CR56 0 -2.693 -0.521 2.021 +QMV N26 N6 N N20 0 -3.436 -0.236 3.143 +QMV H35 H35 H H 0 1.013 -0.186 -4.095 +QMV H34 H34 H H 0 1.522 -1.380 1.305 +QMV H31 H31 H H 0 -1.940 -1.432 -2.886 +QMV H30 H30 H H 0 -1.246 -0.867 -4.184 +QMV H28 H28 H H 0 -2.569 0.758 -2.276 +QMV H29 H29 H H 0 -3.191 0.352 -3.671 +QMV H37 H37 H H 0 -2.006 -2.236 -0.678 +QMV H38 H38 H H 0 -3.538 -2.122 1.070 +QMV H32 H32 H H 0 3.711 1.246 -0.821 +QMV H33 H33 H H 0 5.263 1.327 0.894 +QMV H39 H39 H H 0 -3.146 1.223 4.526 +QMV H36 H36 H H 0 -2.274 2.333 -3.759 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QMV C13 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(F){1|C<3>,2|H<1>} +QMV C18 C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|C<3>} +QMV C16 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]Cl)(H){1|F<1>,1|H<1>,1|N<2>,2|C<3>} +QMV C15 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(Cl){1|H<1>,2|C<3>} +QMV C20 C(N[5a]C[5a]2)(CHHO)(H)2 +QMV C21 C(CN[5a]HH)(OH)(H)2 +QMV C23 C[6](C[6]C[5a]N[6])(C[6]C[5a,6]H)(H){1|C<3>,1|N<2>,2|N<3>} +QMV C24 C[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]H)(H){1|N<2>,3|C<3>} +QMV C11 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|F<1>,1|H<1>,1|N<2>,2|C<3>} +QMV C12 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|Cl<1>,2|C<3>} +QMV C27 C[5a](C[5a]N[5a,6]C)(N[5a]C[5a,6])(H){1|C<3>,1|N<2>} +QMV CL1 Cl(C[6a]C[6a]2) +QMV N2 N(CC[5a]) +QMV C3 C(C[5a]N[5a,6]C[5a])(N) +QMV C4 C[5a](N[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CN){2|C<3>} +QMV N5 N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]){2|C<3>,2|H<1>} +QMV N6 N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5a]C[6]){1|C<2>,1|H<1>,1|N<2>,1|N<3>,3|C<3>} +QMV C7 C[6](C[5a]C[5a]N[5a])(N[6]N[5a,6])(C[6]C[6]H){1|C<4>,1|H<1>,1|N<2>,4|C<3>} +QMV C8 C[5a](C[5a]C[6a]N[5a])(C[6]C[6]N[6])(N[5a]C[5a]C){1|N<3>,2|H<1>,3|C<3>} +QMV C9 C[5a](C[5a]N[5a]C[6])(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,1|N<2>,3|C<3>,3|H<1>} +QMV C10 C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|Cl<1>,1|H<1>,1|N<3>,3|C<3>} +QMV F14 F(C[6a]C[6a]2) +QMV N17 N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H){1|C<4>,3|C<3>} +QMV N19 N[5a](C[5a]C[5a]C[6])(C[5a]N[5a]H)(CCHH){1|N<2>,2|C<3>} +QMV O22 O(CCHH)(H) +QMV C25 C[5a,6](N[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]H){1|C<2>,1|C<3>,2|H<1>} +QMV N26 N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|C<3>,1|H<1>,1|N<2>} +QMV H35 H(C[5a]N[5a]2) +QMV H34 H(C[6a]C[6a]2) +QMV H31 H(CN[5a]CH) +QMV H30 H(CN[5a]CH) +QMV H28 H(CCHO) +QMV H29 H(CCHO) +QMV H37 H(C[6]C[6]2) +QMV H38 H(C[6]C[5a,6]C[6]) +QMV H32 H(C[6a]C[6a]2) +QMV H33 H(C[6a]C[6a]2) +QMV H39 H(C[5a]C[5a]N[5a]) +QMV H36 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -QMV C27 N26 SINGLE y 1.332 0.0200 1.332 0.0200 -QMV C25 N26 DOUBLE y 1.345 0.0200 1.345 0.0200 -QMV C27 C4 DOUBLE y 1.371 0.0200 1.371 0.0200 -QMV C24 C25 SINGLE y 1.416 0.0189 1.416 0.0189 -QMV N5 C25 SINGLE y 1.380 0.0200 1.380 0.0200 -QMV C23 C24 DOUBLE y 1.386 0.0200 1.386 0.0200 -QMV C4 N5 SINGLE y 1.370 0.0142 1.370 0.0142 -QMV C3 C4 SINGLE n 1.417 0.0100 1.417 0.0100 -QMV C13 F14 SINGLE n 1.355 0.0100 1.355 0.0100 -QMV N5 N6 SINGLE y 1.389 0.0100 1.389 0.0100 -QMV C13 C12 DOUBLE y 1.372 0.0100 1.372 0.0100 -QMV C11 C12 SINGLE y 1.383 0.0100 1.383 0.0100 -QMV C23 C7 SINGLE y 1.389 0.0117 1.389 0.0117 -QMV N2 C3 TRIPLE n 1.149 0.0200 1.149 0.0200 -QMV C13 C15 SINGLE y 1.369 0.0120 1.369 0.0120 -QMV C11 C10 DOUBLE y 1.391 0.0100 1.391 0.0100 -QMV N6 C7 DOUBLE y 1.337 0.0179 1.337 0.0179 -QMV C7 C8 SINGLE n 1.425 0.0100 1.425 0.0100 -QMV C15 CL1 SINGLE n 1.725 0.0100 1.725 0.0100 -QMV C16 C15 DOUBLE y 1.381 0.0119 1.381 0.0119 -QMV C16 C10 SINGLE y 1.391 0.0100 1.391 0.0100 -QMV C9 C10 SINGLE n 1.474 0.0100 1.474 0.0100 -QMV C8 C9 DOUBLE y 1.377 0.0100 1.377 0.0100 -QMV C8 N19 SINGLE y 1.384 0.0117 1.384 0.0117 -QMV C9 N17 SINGLE y 1.392 0.0100 1.392 0.0100 -QMV C20 N19 SINGLE n 1.463 0.0100 1.463 0.0100 -QMV C18 N19 SINGLE y 1.347 0.0100 1.347 0.0100 -QMV C20 C21 SINGLE n 1.513 0.0100 1.513 0.0100 -QMV C21 O22 SINGLE n 1.415 0.0100 1.415 0.0100 -QMV C18 N17 DOUBLE y 1.311 0.0100 1.311 0.0100 -QMV C18 H35 SINGLE n 1.082 0.0130 0.936 0.0108 -QMV C16 H34 SINGLE n 1.082 0.0130 0.933 0.0100 -QMV C20 H31 SINGLE n 1.089 0.0100 0.976 0.0114 -QMV C20 H30 SINGLE n 1.089 0.0100 0.976 0.0114 -QMV C21 H28 SINGLE n 1.089 0.0100 0.974 0.0132 -QMV C21 H29 SINGLE n 1.089 0.0100 0.974 0.0132 -QMV C23 H37 SINGLE n 1.082 0.0130 0.942 0.0200 -QMV C24 H38 SINGLE n 1.082 0.0130 0.939 0.0160 -QMV C11 H32 SINGLE n 1.082 0.0130 0.939 0.0102 -QMV C12 H33 SINGLE n 1.082 0.0130 0.941 0.0159 -QMV C27 H39 SINGLE n 1.082 0.0130 0.943 0.0179 -QMV O22 H36 SINGLE n 0.970 0.0120 0.846 0.0200 +QMV C27 N26 SINGLE y 1.333 0.0200 1.333 0.0200 +QMV C25 N26 DOUBLE y 1.372 0.0200 1.372 0.0200 +QMV C27 C4 DOUBLE y 1.361 0.0187 1.361 0.0187 +QMV C24 C25 SINGLE n 1.412 0.0100 1.412 0.0100 +QMV N5 C25 SINGLE y 1.361 0.0154 1.361 0.0154 +QMV C23 C24 DOUBLE n 1.370 0.0200 1.370 0.0200 +QMV C4 N5 SINGLE y 1.368 0.0149 1.368 0.0149 +QMV C3 C4 SINGLE n 1.421 0.0100 1.421 0.0100 +QMV C13 F14 SINGLE n 1.356 0.0100 1.356 0.0100 +QMV N5 N6 SINGLE n 1.370 0.0100 1.370 0.0100 +QMV C13 C12 DOUBLE y 1.362 0.0100 1.362 0.0100 +QMV C11 C12 SINGLE y 1.383 0.0100 1.383 0.0100 +QMV C23 C7 SINGLE n 1.409 0.0200 1.409 0.0200 +QMV N2 C3 TRIPLE n 1.142 0.0100 1.142 0.0100 +QMV C13 C15 SINGLE y 1.376 0.0136 1.376 0.0136 +QMV C11 C10 DOUBLE y 1.392 0.0100 1.392 0.0100 +QMV N6 C7 DOUBLE n 1.336 0.0197 1.336 0.0197 +QMV C7 C8 SINGLE n 1.426 0.0100 1.426 0.0100 +QMV C15 CL1 SINGLE n 1.727 0.0100 1.727 0.0100 +QMV C16 C15 DOUBLE y 1.382 0.0100 1.382 0.0100 +QMV C16 C10 SINGLE y 1.395 0.0100 1.395 0.0100 +QMV C9 C10 SINGLE n 1.473 0.0100 1.473 0.0100 +QMV C8 C9 DOUBLE y 1.386 0.0200 1.386 0.0200 +QMV C8 N19 SINGLE y 1.384 0.0173 1.384 0.0173 +QMV C9 N17 SINGLE y 1.393 0.0100 1.393 0.0100 +QMV C20 N19 SINGLE n 1.465 0.0100 1.465 0.0100 +QMV C18 N19 SINGLE y 1.360 0.0100 1.360 0.0100 +QMV C20 C21 SINGLE n 1.509 0.0107 1.509 0.0107 +QMV C21 O22 SINGLE n 1.416 0.0100 1.416 0.0100 +QMV C18 N17 DOUBLE y 1.311 0.0100 1.311 0.0100 +QMV C18 H35 SINGLE n 1.085 0.0150 0.938 0.0110 +QMV C16 H34 SINGLE n 1.085 0.0150 0.935 0.0100 +QMV C20 H31 SINGLE n 1.092 0.0100 0.979 0.0105 +QMV C20 H30 SINGLE n 1.092 0.0100 0.979 0.0105 +QMV C21 H28 SINGLE n 1.092 0.0100 0.976 0.0153 +QMV C21 H29 SINGLE n 1.092 0.0100 0.976 0.0153 +QMV C23 H37 SINGLE n 1.085 0.0150 0.942 0.0178 +QMV C24 H38 SINGLE n 1.085 0.0150 0.933 0.0106 +QMV C11 H32 SINGLE n 1.085 0.0150 0.939 0.0118 +QMV C12 H33 SINGLE n 1.085 0.0150 0.930 0.0100 +QMV C27 H39 SINGLE n 1.085 0.0150 0.946 0.0200 +QMV O22 H36 SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -119,74 +164,75 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QMV F14 C13 C12 119.365 1.50 -QMV F14 C13 C15 119.205 1.50 -QMV C12 C13 C15 121.430 1.50 -QMV N19 C18 N17 111.170 1.50 -QMV N19 C18 H35 124.169 1.54 -QMV N17 C18 H35 124.661 1.50 -QMV C15 C16 C10 119.938 1.50 -QMV C15 C16 H34 120.192 1.50 -QMV C10 C16 H34 119.870 1.50 -QMV C13 C15 CL1 120.622 1.50 -QMV C13 C15 C16 119.811 1.50 -QMV CL1 C15 C16 119.567 1.50 -QMV N19 C20 C21 112.602 1.50 -QMV N19 C20 H31 108.902 1.50 -QMV N19 C20 H30 108.902 1.50 -QMV C21 C20 H31 109.474 1.50 -QMV C21 C20 H30 109.474 1.50 -QMV H31 C20 H30 108.223 1.50 -QMV C20 C21 O22 111.791 1.50 -QMV C20 C21 H28 109.095 1.50 -QMV C20 C21 H29 109.095 1.50 -QMV O22 C21 H28 109.344 1.50 -QMV O22 C21 H29 109.344 1.50 -QMV H28 C21 H29 107.931 1.50 -QMV C24 C23 C7 119.310 2.19 -QMV C24 C23 H37 119.934 1.50 -QMV C7 C23 H37 120.756 1.50 -QMV C25 C24 C23 117.894 1.55 -QMV C25 C24 H38 120.872 1.50 -QMV C23 C24 H38 121.235 1.50 -QMV C12 C11 C10 121.124 1.50 -QMV C12 C11 H32 119.411 1.50 -QMV C10 C11 H32 119.465 1.50 -QMV C13 C12 C11 118.823 1.50 -QMV C13 C12 H33 120.293 1.50 -QMV C11 C12 H33 120.884 1.50 -QMV N26 C27 C4 110.967 1.50 -QMV N26 C27 H39 122.810 1.67 -QMV C4 C27 H39 126.223 2.15 -QMV C4 C3 N2 178.257 1.50 -QMV C27 C4 N5 108.760 1.70 -QMV C27 C4 C3 128.443 1.90 -QMV N5 C4 C3 122.797 1.50 -QMV C25 N5 C4 107.156 1.50 -QMV C25 N5 N6 128.423 1.50 -QMV C4 N5 N6 124.904 1.50 -QMV N5 N6 C7 115.193 1.50 -QMV C23 C7 N6 120.732 1.50 -QMV C23 C7 C8 123.474 1.50 -QMV N6 C7 C8 115.794 2.10 -QMV C7 C8 C9 130.203 2.68 -QMV C7 C8 N19 122.821 3.00 -QMV C9 C8 N19 106.976 1.50 -QMV C10 C9 C8 131.383 2.40 -QMV C10 C9 N17 119.690 1.50 -QMV C8 C9 N17 108.927 1.50 -QMV C11 C10 C16 118.874 1.50 -QMV C11 C10 C9 120.563 1.50 -QMV C16 C10 C9 120.563 1.50 -QMV C9 N17 C18 105.763 1.50 -QMV C8 N19 C20 126.992 2.07 -QMV C8 N19 C18 107.165 1.50 -QMV C20 N19 C18 125.844 1.50 -QMV C21 O22 H36 108.583 2.21 -QMV N26 C25 C24 130.121 3.00 -QMV N26 C25 N5 110.165 1.50 -QMV C24 C25 N5 119.714 1.50 -QMV C27 N26 C25 103.357 1.50 +QMV F14 C13 C12 119.353 1.50 +QMV F14 C13 C15 119.157 1.50 +QMV C12 C13 C15 121.490 1.50 +QMV N19 C18 N17 110.828 3.00 +QMV N19 C18 H35 124.553 3.00 +QMV N17 C18 H35 124.619 1.50 +QMV C15 C16 C10 120.004 1.50 +QMV C15 C16 H34 120.154 1.50 +QMV C10 C16 H34 119.842 1.50 +QMV C13 C15 CL1 120.664 1.50 +QMV C13 C15 C16 119.722 1.50 +QMV CL1 C15 C16 119.614 1.50 +QMV N19 C20 C21 112.438 1.50 +QMV N19 C20 H31 108.890 1.50 +QMV N19 C20 H30 108.890 1.50 +QMV C21 C20 H31 109.508 1.50 +QMV C21 C20 H30 109.508 1.50 +QMV H31 C20 H30 108.501 2.52 +QMV C20 C21 O22 111.614 1.50 +QMV C20 C21 H28 108.916 1.50 +QMV C20 C21 H29 108.916 1.50 +QMV O22 C21 H28 109.409 1.50 +QMV O22 C21 H29 109.409 1.50 +QMV H28 C21 H29 108.037 1.50 +QMV C24 C23 C7 119.346 2.42 +QMV C24 C23 H37 120.092 1.50 +QMV C7 C23 H37 120.561 3.00 +QMV C25 C24 C23 119.331 1.50 +QMV C25 C24 H38 119.978 1.50 +QMV C23 C24 H38 120.690 1.50 +QMV C12 C11 C10 121.111 1.50 +QMV C12 C11 H32 119.412 1.50 +QMV C10 C11 H32 119.476 1.50 +QMV C13 C12 C11 118.807 1.50 +QMV C13 C12 H33 120.342 1.50 +QMV C11 C12 H33 120.851 1.50 +QMV N26 C27 C4 109.755 3.00 +QMV N26 C27 H39 124.588 1.50 +QMV C4 C27 H39 125.656 3.00 +QMV C4 C3 N2 180.000 3.00 +QMV C27 C4 N5 108.142 2.19 +QMV C27 C4 C3 128.033 3.00 +QMV N5 C4 C3 123.825 1.79 +QMV C25 N5 C4 107.790 2.73 +QMV C25 N5 N6 121.967 1.94 +QMV C4 N5 N6 130.243 1.50 +QMV N5 N6 C7 118.681 2.79 +QMV C23 C7 N6 120.686 1.50 +QMV C23 C7 C8 123.021 1.64 +QMV N6 C7 C8 116.293 3.00 +QMV C7 C8 C9 130.907 3.00 +QMV C7 C8 N19 121.981 3.00 +QMV C9 C8 N19 107.112 1.79 +QMV C10 C9 C8 131.514 3.00 +QMV C10 C9 N17 119.452 2.10 +QMV C8 C9 N17 109.034 1.50 +QMV C11 C10 C16 118.867 1.50 +QMV C11 C10 C9 120.567 1.59 +QMV C16 C10 C9 120.567 1.59 +QMV C9 N17 C18 105.787 1.50 +QMV C8 N19 C20 126.774 3.00 +QMV C8 N19 C18 107.238 1.50 +QMV C20 N19 C18 125.987 3.00 +QMV C21 O22 H36 108.346 3.00 +QMV N26 C25 C24 131.201 3.00 +QMV N26 C25 N5 108.810 3.00 +QMV C24 C25 N5 119.988 1.50 +QMV C27 N26 C25 105.503 1.70 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -197,92 +243,129 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QMV const_54 F14 C13 C15 CL1 0.000 10.0 2 -QMV const_sp2_sp2_2 C11 C12 C13 F14 180.000 5.0 2 -QMV const_48 N26 C27 C4 C3 180.000 10.0 2 -QMV const_39 C4 C27 N26 C25 0.000 10.0 2 -QMV other_tor_1 N2 C3 C4 C27 90.000 10.0 1 -QMV const_45 C3 C4 N5 C25 180.000 10.0 2 -QMV sp2_sp2_9 C25 N5 N6 C7 0.000 5.0 2 -QMV const_35 N26 C25 N5 C4 0.000 10.0 2 -QMV sp2_sp2_11 C23 C7 N6 N5 0.000 5.0 2 -QMV sp2_sp2_17 C23 C7 C8 C9 180.000 5.0 2 -QMV const_32 C7 C8 C9 C10 0.000 10.0 2 -QMV const_28 C7 C8 N19 C20 0.000 10.0 2 -QMV sp2_sp2_21 C11 C10 C9 C8 180.000 5.0 2 -QMV const_34 C10 C9 N17 C18 180.000 10.0 2 -QMV const_55 N19 C18 N17 C9 0.000 10.0 2 -QMV const_22 N17 C18 N19 C20 180.000 10.0 2 -QMV const_42 C24 C25 N26 C27 180.000 10.0 2 -QMV const_13 C11 C10 C16 C15 0.000 10.0 2 -QMV const_19 CL1 C15 C16 C10 180.000 10.0 2 -QMV sp2_sp3_2 C8 N19 C20 C21 -90.000 10.0 6 -QMV sp3_sp3_1 N19 C20 C21 O22 180.000 10.0 3 -QMV sp3_sp3_10 C20 C21 O22 H36 180.000 10.0 3 -QMV sp2_sp2_13 C24 C23 C7 N6 0.000 5.0 2 -QMV sp2_sp2_1 C7 C23 C24 C25 0.000 5.0 2 -QMV sp2_sp2_6 C23 C24 C25 N26 180.000 5.0 2 -QMV const_sp2_sp2_9 C16 C10 C11 C12 0.000 5.0 2 -QMV const_sp2_sp2_5 C10 C11 C12 C13 0.000 5.0 2 +QMV const_0 F14 C13 C15 CL1 0.000 0.0 1 +QMV const_1 C11 C12 C13 F14 180.000 0.0 1 +QMV const_2 N26 C27 C4 C3 180.000 0.0 1 +QMV const_3 C4 C27 N26 C25 0.000 0.0 1 +QMV const_4 C3 C4 N5 C25 180.000 0.0 1 +QMV sp2_sp2_1 C25 N5 N6 C7 0.000 5.0 1 +QMV const_5 N26 C25 N5 C4 0.000 0.0 1 +QMV sp2_sp2_2 C23 C7 N6 N5 0.000 5.0 1 +QMV sp2_sp2_3 C23 C7 C8 C9 180.000 5.0 2 +QMV const_6 C7 C8 C9 C10 0.000 0.0 1 +QMV const_7 C7 C8 N19 C20 0.000 0.0 1 +QMV sp2_sp2_4 C11 C10 C9 C8 180.000 5.0 2 +QMV const_8 C10 C9 N17 C18 180.000 0.0 1 +QMV const_9 N19 C18 N17 C9 0.000 0.0 1 +QMV const_10 N17 C18 N19 C20 180.000 0.0 1 +QMV const_11 C24 C25 N26 C27 180.000 0.0 1 +QMV const_12 C11 C10 C16 C15 0.000 0.0 1 +QMV const_13 CL1 C15 C16 C10 180.000 0.0 1 +QMV sp2_sp3_1 C8 N19 C20 C21 -90.000 20.0 6 +QMV sp3_sp3_1 N19 C20 C21 O22 180.000 10.0 3 +QMV sp3_sp3_2 C20 C21 O22 H36 180.000 10.0 3 +QMV sp2_sp2_5 C24 C23 C7 N6 0.000 5.0 1 +QMV sp2_sp2_6 C7 C23 C24 C25 0.000 5.0 1 +QMV sp2_sp2_7 C23 C24 C25 N26 180.000 5.0 1 +QMV const_14 C16 C10 C11 C12 0.000 0.0 1 +QMV const_15 C10 C11 C12 C13 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -QMV plan-1 C23 0.020 -QMV plan-1 C24 0.020 -QMV plan-1 C25 0.020 -QMV plan-1 C27 0.020 -QMV plan-1 C3 0.020 -QMV plan-1 C4 0.020 -QMV plan-1 C7 0.020 -QMV plan-1 C8 0.020 -QMV plan-1 H37 0.020 -QMV plan-1 H38 0.020 -QMV plan-1 H39 0.020 -QMV plan-1 N26 0.020 -QMV plan-1 N5 0.020 -QMV plan-1 N6 0.020 -QMV plan-2 C10 0.020 -QMV plan-2 C11 0.020 -QMV plan-2 C12 0.020 -QMV plan-2 C13 0.020 -QMV plan-2 C15 0.020 -QMV plan-2 C16 0.020 -QMV plan-2 C9 0.020 -QMV plan-2 CL1 0.020 -QMV plan-2 F14 0.020 -QMV plan-2 H32 0.020 -QMV plan-2 H33 0.020 -QMV plan-2 H34 0.020 -QMV plan-3 C10 0.020 -QMV plan-3 C18 0.020 -QMV plan-3 C20 0.020 -QMV plan-3 C7 0.020 -QMV plan-3 C8 0.020 -QMV plan-3 C9 0.020 -QMV plan-3 H35 0.020 -QMV plan-3 N17 0.020 -QMV plan-3 N19 0.020 +QMV plan-1 C10 0.020 +QMV plan-1 C11 0.020 +QMV plan-1 C12 0.020 +QMV plan-1 C13 0.020 +QMV plan-1 C15 0.020 +QMV plan-1 C16 0.020 +QMV plan-1 C9 0.020 +QMV plan-1 CL1 0.020 +QMV plan-1 F14 0.020 +QMV plan-1 H32 0.020 +QMV plan-1 H33 0.020 +QMV plan-1 H34 0.020 +QMV plan-2 C24 0.020 +QMV plan-2 C25 0.020 +QMV plan-2 C27 0.020 +QMV plan-2 C3 0.020 +QMV plan-2 C4 0.020 +QMV plan-2 H39 0.020 +QMV plan-2 N26 0.020 +QMV plan-2 N5 0.020 +QMV plan-2 N6 0.020 +QMV plan-3 C10 0.020 +QMV plan-3 C18 0.020 +QMV plan-3 C20 0.020 +QMV plan-3 C7 0.020 +QMV plan-3 C8 0.020 +QMV plan-3 C9 0.020 +QMV plan-3 H35 0.020 +QMV plan-3 N17 0.020 +QMV plan-3 N19 0.020 +QMV plan-4 C23 0.020 +QMV plan-4 C24 0.020 +QMV plan-4 C7 0.020 +QMV plan-4 H37 0.020 +QMV plan-5 C23 0.020 +QMV plan-5 C24 0.020 +QMV plan-5 C25 0.020 +QMV plan-5 H38 0.020 +QMV plan-6 C23 0.020 +QMV plan-6 C7 0.020 +QMV plan-6 C8 0.020 +QMV plan-6 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QMV ring-1 C13 YES +QMV ring-1 C16 YES +QMV ring-1 C15 YES +QMV ring-1 C11 YES +QMV ring-1 C12 YES +QMV ring-1 C10 YES +QMV ring-2 C27 YES +QMV ring-2 C4 YES +QMV ring-2 N5 YES +QMV ring-2 C25 YES +QMV ring-2 N26 YES +QMV ring-3 C23 NO +QMV ring-3 C24 NO +QMV ring-3 N5 NO +QMV ring-3 N6 NO +QMV ring-3 C7 NO +QMV ring-3 C25 NO +QMV ring-4 C18 YES +QMV ring-4 C8 YES +QMV ring-4 C9 YES +QMV ring-4 N17 YES +QMV ring-4 N19 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -QMV SMILES ACDLabs 12.01 c1(c(cc(cc1)c4c(c3ccc2n(c(cn2)C#N)n3)n(cn4)CCO)Cl)F -QMV InChI InChI 1.03 InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2 -QMV InChIKey InChI 1.03 VZZBCNXVZFAIQX-UHFFFAOYSA-N -QMV SMILES_CANONICAL CACTVS 3.385 OCCn1cnc(c2ccc(F)c(Cl)c2)c1c3ccc4ncc(C#N)n4n3 -QMV SMILES CACTVS 3.385 OCCn1cnc(c2ccc(F)c(Cl)c2)c1c3ccc4ncc(C#N)n4n3 -QMV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1cc(c(cc1c2c(n(cn2)CCO)c3ccc4ncc(n4n3)C#N)Cl)F -QMV SMILES "OpenEye OEToolkits" 2.0.6 c1cc(c(cc1c2c(n(cn2)CCO)c3ccc4ncc(n4n3)C#N)Cl)F +QMV SMILES ACDLabs 12.01 "c1(c(cc(cc1)c4c(c3ccc2n(c(cn2)C#N)n3)n(cn4)CCO)Cl)F" +QMV InChI InChI 1.03 "InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2" +QMV InChIKey InChI 1.03 VZZBCNXVZFAIQX-UHFFFAOYSA-N +QMV SMILES_CANONICAL CACTVS 3.385 "OCCn1cnc(c2ccc(F)c(Cl)c2)c1c3ccc4ncc(C#N)n4n3" +QMV SMILES CACTVS 3.385 "OCCn1cnc(c2ccc(F)c(Cl)c2)c1c3ccc4ncc(C#N)n4n3" +QMV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1c2c(n(cn2)CCO)c3ccc4ncc(n4n3)C#N)Cl)F" +QMV SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1c2c(n(cn2)CCO)c3ccc4ncc(n4n3)C#N)Cl)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -QMV acedrg 243 "dictionary generator" -QMV acedrg_database 11 "data source" -QMV rdkit 2017.03.2 "Chemoinformatics tool" -QMV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QMV acedrg 326 "dictionary generator" +QMV acedrg_database 12 "data source" +QMV rdkit 2023.03.3 "Chemoinformatics tool" +QMV servalcat 0.4.120 'optimization tool' diff --git a/q/QNZ.cif b/q/QNZ.cif index 7b7f6c0a5..57de25808 100644 --- a/q/QNZ.cif +++ b/q/QNZ.cif @@ -13,114 +13,164 @@ data_comp_QNZ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QNZ N2 N NSP 0 7.012 -9.231 -69.954 -QNZ C23 C CSP 0 7.359 -8.139 -70.063 -QNZ C20 C CR6 0 7.808 -6.775 -70.175 -QNZ C19 C CR16 0 7.468 -5.847 -69.198 -QNZ C18 C CR16 0 7.904 -4.534 -69.311 -QNZ C21 C CR16 0 8.583 -6.383 -71.259 -QNZ C22 C CR16 0 9.012 -5.070 -71.360 -QNZ C17 C CR6 0 8.685 -4.115 -70.394 -QNZ C16 C C1 0 9.169 -2.734 -70.547 -QNZ C15 C C1 0 8.923 -1.664 -69.782 -QNZ C14 C CR6 0 9.387 -0.270 -70.085 -QNZ N N NR6 0 9.954 0.545 -69.088 -QNZ C5 C CR6 0 10.112 0.072 -67.725 -QNZ C4 C CR16 0 11.172 -0.761 -67.402 -QNZ C3 C CR16 0 11.319 -1.204 -66.094 -QNZ C2 C CR16 0 10.413 -0.812 -65.118 -QNZ C6 C CR16 0 9.202 0.470 -66.747 -QNZ C1 C CR6 0 9.349 0.028 -65.437 -QNZ C C C 0 8.370 0.453 -64.386 -QNZ O1 O O 0 7.160 0.267 -64.611 -QNZ O O OC -1 8.821 0.968 -63.347 -QNZ N1 N NRD6 0 9.233 0.149 -71.330 -QNZ C9 C CR66 0 9.637 1.414 -71.677 -QNZ C10 C CR16 0 9.469 1.843 -73.006 -QNZ C11 C CR16 0 9.860 3.098 -73.382 -QNZ C12 C CR16 0 10.437 3.986 -72.453 -QNZ C13 C CR16 0 10.619 3.604 -71.145 -QNZ C8 C CR66 0 10.219 2.303 -70.734 -QNZ C7 C CR6 0 10.396 1.862 -69.353 -QNZ O2 O O 0 10.885 2.546 -68.466 -QNZ H19 H H 0 6.943 -6.104 -68.461 -QNZ H18 H H 0 7.668 -3.917 -68.644 -QNZ H21 H H 0 8.818 -7.005 -71.925 -QNZ H22 H H 0 9.537 -4.814 -72.098 -QNZ H16 H H 0 9.734 -2.583 -71.294 -QNZ H15 H H 0 8.408 -1.792 -69.005 -QNZ H4 H H 0 11.783 -1.024 -68.065 -QNZ H3 H H 0 12.033 -1.771 -65.866 -QNZ H2 H H 0 10.519 -1.117 -64.234 -QNZ H6 H H 0 8.493 1.034 -66.974 -QNZ H10 H H 0 9.083 1.259 -73.638 -QNZ H11 H H 0 9.741 3.373 -74.277 -QNZ H12 H H 0 10.701 4.849 -72.731 -QNZ H13 H H 0 11.004 4.200 -70.533 +QNZ N2 N2 N NSP 0 6.328 4.195 3.915 +QNZ C23 C23 C CSP 0 5.513 3.500 3.514 +QNZ C20 C20 C CR6 0 4.487 2.625 3.009 +QNZ C19 C19 C CR16 0 3.631 3.062 2.009 +QNZ C18 C18 C CR16 0 2.653 2.219 1.527 +QNZ C21 C21 C CR16 0 4.353 1.344 3.522 +QNZ C22 C22 C CR16 0 3.367 0.510 3.033 +QNZ C17 C17 C CR6 0 2.487 0.925 2.029 +QNZ C16 C16 C C1 0 1.463 -0.031 1.556 +QNZ C15 C15 C C1 0 0.575 0.042 0.540 +QNZ C14 C14 C CR6 0 -0.449 -0.930 0.129 +QNZ N N N NH0 0 -1.434 -0.696 -0.851 +QNZ C5 C5 C CR6 0 -1.715 0.627 -1.406 +QNZ C4 C4 C CR16 0 -1.909 1.716 -0.576 +QNZ C3 C3 C CR16 0 -2.138 2.960 -1.127 +QNZ C2 C2 C CR16 0 -2.104 3.142 -2.498 +QNZ C6 C6 C CR16 0 -1.631 0.823 -2.783 +QNZ C1 C1 C CR6 0 -1.855 2.069 -3.349 +QNZ C C C C 0 -1.817 2.258 -4.855 +QNZ O1 O1 O O 0 -1.590 1.264 -5.594 +QNZ O O O OC -1 -2.013 3.406 -5.334 +QNZ N1 N1 N N20 0 -0.239 -2.139 0.628 +QNZ C9 C9 C CR66 0 -1.096 -3.174 0.294 +QNZ C10 C10 C CR16 0 -0.883 -4.436 0.872 +QNZ C11 C11 C CR16 0 -1.707 -5.478 0.564 +QNZ C12 C12 C CR16 0 -2.771 -5.303 -0.329 +QNZ C13 C13 C CR16 0 -2.994 -4.077 -0.904 +QNZ C8 C8 C CR66 0 -2.154 -3.002 -0.595 +QNZ C7 C7 C CR6 0 -2.379 -1.697 -1.196 +QNZ O2 O2 O O 0 -3.283 -1.455 -1.978 +QNZ H19 H19 H H 0 3.717 3.932 1.655 +QNZ H18 H18 H H 0 2.077 2.528 0.850 +QNZ H21 H21 H H 0 4.931 1.040 4.202 +QNZ H22 H22 H H 0 3.283 -0.358 3.388 +QNZ H16 H16 H H 0 1.411 -0.828 2.060 +QNZ H15 H15 H H 0 0.681 0.803 0.000 +QNZ H4 H4 H H 0 -1.950 1.597 0.355 +QNZ H3 H3 H H 0 -2.308 3.696 -0.566 +QNZ H2 H2 H H 0 -2.252 4.001 -2.854 +QNZ H6 H6 H H 0 -1.473 0.083 -3.328 +QNZ H10 H10 H H 0 -0.167 -4.559 1.475 +QNZ H11 H11 H H 0 -1.558 -6.323 0.956 +QNZ H12 H12 H H 0 -3.336 -6.030 -0.536 +QNZ H13 H13 H H 0 -3.708 -3.967 -1.501 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QNZ N2 N(CC[6a]) +QNZ C23 C(C[6a]C[6a]2)(N) +QNZ C20 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +QNZ C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +QNZ C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +QNZ C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +QNZ C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +QNZ C17 C[6a](C[6a]C[6a]H)2(CCH){1|C<3>,2|H<1>} +QNZ C16 C(C[6a]C[6a]2)(CC[6a]H)(H) +QNZ C15 C(C[6a]N[6a]2)(CC[6a]H)(H) +QNZ C14 C[6a](N[6a]C[6a,6a])(N[6a]C[6a]2)(CCH){1|O<1>,4|C<3>} +QNZ N N[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(C[6a]N[6a]C){2|H<1>,4|C<3>} +QNZ C5 C[6a](C[6a]C[6a]H)2(N[6a]C[6a]2){1|H<1>,1|N<2>,1|O<1>,4|C<3>} +QNZ C4 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +QNZ C3 C[6a](C[6a]C[6a]H)2(H){1|N<3>,2|C<3>} +QNZ C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +QNZ C6 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +QNZ C1 C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|N<3>} +QNZ C C(C[6a]C[6a]2)(O)2 +QNZ O1 O(CC[6a]O) +QNZ O O(CC[6a]O) +QNZ N1 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]C){1|H<1>,4|C<3>} +QNZ C9 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|N<3>,1|O<1>,2|C<3>,2|H<1>} +QNZ C10 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +QNZ C11 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +QNZ C12 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +QNZ C13 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<1>} +QNZ C8 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){2|H<1>,3|C<3>} +QNZ C7 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O){1|H<1>,1|N<2>,5|C<3>} +QNZ O2 O(C[6a]C[6a,6a]N[6a]) +QNZ H19 H(C[6a]C[6a]2) +QNZ H18 H(C[6a]C[6a]2) +QNZ H21 H(C[6a]C[6a]2) +QNZ H22 H(C[6a]C[6a]2) +QNZ H16 H(CC[6a]C) +QNZ H15 H(CC[6a]C) +QNZ H4 H(C[6a]C[6a]2) +QNZ H3 H(C[6a]C[6a]2) +QNZ H2 H(C[6a]C[6a]2) +QNZ H6 H(C[6a]C[6a]2) +QNZ H10 H(C[6a]C[6a,6a]C[6a]) +QNZ H11 H(C[6a]C[6a]2) +QNZ H12 H(C[6a]C[6a]2) +QNZ H13 H(C[6a]C[6a,6a]C[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -QNZ N2 C23 TRIPLE n 1.149 0.0200 1.149 0.0200 -QNZ C23 C20 SINGLE n 1.441 0.0112 1.441 0.0112 -QNZ C20 C19 DOUBLE y 1.386 0.0109 1.386 0.0109 -QNZ C20 C21 SINGLE y 1.386 0.0109 1.386 0.0109 -QNZ C19 C18 SINGLE y 1.383 0.0120 1.383 0.0120 -QNZ C18 C17 DOUBLE y 1.393 0.0100 1.393 0.0100 +QNZ N2 C23 TRIPLE n 1.143 0.0104 1.143 0.0104 +QNZ C23 C20 SINGLE n 1.440 0.0107 1.440 0.0107 +QNZ C20 C19 DOUBLE y 1.388 0.0115 1.388 0.0115 +QNZ C20 C21 SINGLE y 1.388 0.0115 1.388 0.0115 +QNZ C19 C18 SINGLE y 1.378 0.0100 1.378 0.0100 +QNZ C18 C17 DOUBLE y 1.395 0.0100 1.395 0.0100 QNZ C21 C22 DOUBLE y 1.381 0.0100 1.381 0.0100 -QNZ C22 C17 SINGLE y 1.393 0.0100 1.393 0.0100 -QNZ C17 C16 SINGLE n 1.468 0.0100 1.468 0.0100 -QNZ C16 C15 DOUBLE n 1.327 0.0183 1.327 0.0183 -QNZ C15 C14 SINGLE n 1.488 0.0200 1.488 0.0200 -QNZ C14 N SINGLE y 1.396 0.0100 1.396 0.0100 -QNZ C14 N1 DOUBLE y 1.315 0.0129 1.315 0.0129 -QNZ N C5 SINGLE n 1.447 0.0100 1.447 0.0100 -QNZ N C7 SINGLE y 1.400 0.0122 1.400 0.0122 -QNZ C5 C4 DOUBLE y 1.383 0.0100 1.383 0.0100 -QNZ C5 C6 SINGLE y 1.391 0.0102 1.391 0.0102 -QNZ C4 C3 SINGLE y 1.385 0.0100 1.385 0.0100 -QNZ C3 C2 DOUBLE y 1.384 0.0100 1.384 0.0100 -QNZ C2 C1 SINGLE y 1.389 0.0100 1.389 0.0100 -QNZ C6 C1 DOUBLE y 1.387 0.0100 1.387 0.0100 -QNZ C1 C SINGLE n 1.498 0.0200 1.498 0.0200 -QNZ C O1 DOUBLE n 1.244 0.0200 1.244 0.0200 -QNZ C O SINGLE n 1.244 0.0200 1.244 0.0200 -QNZ N1 C9 SINGLE y 1.372 0.0100 1.372 0.0100 -QNZ C9 C10 DOUBLE y 1.403 0.0100 1.403 0.0100 -QNZ C9 C8 SINGLE y 1.419 0.0129 1.419 0.0129 -QNZ C10 C11 SINGLE y 1.363 0.0103 1.363 0.0103 -QNZ C11 C12 DOUBLE y 1.401 0.0132 1.401 0.0132 -QNZ C12 C13 SINGLE y 1.371 0.0100 1.371 0.0100 -QNZ C13 C8 DOUBLE y 1.418 0.0111 1.418 0.0111 -QNZ C8 C7 SINGLE y 1.457 0.0100 1.457 0.0100 -QNZ C7 O2 DOUBLE n 1.220 0.0100 1.220 0.0100 -QNZ C19 H19 SINGLE n 1.082 0.0130 0.941 0.0168 -QNZ C18 H18 SINGLE n 1.082 0.0130 0.941 0.0168 -QNZ C21 H21 SINGLE n 1.082 0.0130 0.941 0.0168 -QNZ C22 H22 SINGLE n 1.082 0.0130 0.941 0.0168 -QNZ C16 H16 SINGLE n 1.082 0.0130 0.948 0.0200 -QNZ C15 H15 SINGLE n 1.082 0.0130 0.943 0.0200 -QNZ C4 H4 SINGLE n 1.082 0.0130 0.939 0.0200 -QNZ C3 H3 SINGLE n 1.082 0.0130 0.940 0.0164 -QNZ C2 H2 SINGLE n 1.082 0.0130 0.941 0.0168 -QNZ C6 H6 SINGLE n 1.082 0.0130 0.934 0.0100 -QNZ C10 H10 SINGLE n 1.082 0.0130 0.943 0.0197 -QNZ C11 H11 SINGLE n 1.082 0.0130 0.944 0.0200 -QNZ C12 H12 SINGLE n 1.082 0.0130 0.944 0.0184 -QNZ C13 H13 SINGLE n 1.082 0.0130 0.937 0.0161 +QNZ C22 C17 SINGLE y 1.395 0.0100 1.395 0.0100 +QNZ C17 C16 SINGLE n 1.468 0.0124 1.468 0.0124 +QNZ C16 C15 DOUBLE n 1.324 0.0200 1.324 0.0200 +QNZ C15 C14 SINGLE n 1.462 0.0100 1.462 0.0100 +QNZ C14 N SINGLE y 1.396 0.0100 1.396 0.0100 +QNZ C14 N1 DOUBLE y 1.320 0.0139 1.320 0.0139 +QNZ N C5 SINGLE n 1.450 0.0100 1.450 0.0100 +QNZ N C7 SINGLE y 1.399 0.0153 1.399 0.0153 +QNZ C5 C4 DOUBLE y 1.380 0.0100 1.380 0.0100 +QNZ C5 C6 SINGLE y 1.389 0.0114 1.389 0.0114 +QNZ C4 C3 SINGLE y 1.380 0.0125 1.380 0.0125 +QNZ C3 C2 DOUBLE y 1.384 0.0100 1.384 0.0100 +QNZ C2 C1 SINGLE y 1.389 0.0100 1.389 0.0100 +QNZ C6 C1 DOUBLE y 1.383 0.0100 1.383 0.0100 +QNZ C1 C SINGLE n 1.510 0.0106 1.510 0.0106 +QNZ C O1 DOUBLE n 1.255 0.0175 1.255 0.0175 +QNZ C O SINGLE n 1.255 0.0175 1.255 0.0175 +QNZ N1 C9 SINGLE y 1.389 0.0100 1.389 0.0100 +QNZ C9 C10 DOUBLE y 1.404 0.0100 1.404 0.0100 +QNZ C9 C8 SINGLE y 1.397 0.0100 1.397 0.0100 +QNZ C10 C11 SINGLE y 1.364 0.0110 1.364 0.0110 +QNZ C11 C12 DOUBLE y 1.401 0.0145 1.401 0.0145 +QNZ C12 C13 SINGLE y 1.372 0.0100 1.372 0.0100 +QNZ C13 C8 DOUBLE y 1.398 0.0100 1.398 0.0100 +QNZ C8 C7 SINGLE y 1.454 0.0100 1.454 0.0100 +QNZ C7 O2 DOUBLE n 1.219 0.0100 1.219 0.0100 +QNZ C19 H19 SINGLE n 1.085 0.0150 0.943 0.0163 +QNZ C18 H18 SINGLE n 1.085 0.0150 0.942 0.0169 +QNZ C21 H21 SINGLE n 1.085 0.0150 0.943 0.0163 +QNZ C22 H22 SINGLE n 1.085 0.0150 0.942 0.0169 +QNZ C16 H16 SINGLE n 1.085 0.0150 0.945 0.0200 +QNZ C15 H15 SINGLE n 1.085 0.0150 0.944 0.0200 +QNZ C4 H4 SINGLE n 1.085 0.0150 0.940 0.0200 +QNZ C3 H3 SINGLE n 1.085 0.0150 0.942 0.0193 +QNZ C2 H2 SINGLE n 1.085 0.0150 0.942 0.0169 +QNZ C6 H6 SINGLE n 1.085 0.0150 0.933 0.0100 +QNZ C10 H10 SINGLE n 1.085 0.0150 0.944 0.0200 +QNZ C11 H11 SINGLE n 1.085 0.0150 0.944 0.0200 +QNZ C12 H12 SINGLE n 1.085 0.0150 0.944 0.0200 +QNZ C13 H13 SINGLE n 1.085 0.0150 0.937 0.0139 loop_ _chem_comp_angle.comp_id @@ -129,80 +179,80 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QNZ N2 C23 C20 177.968 1.50 -QNZ C23 C20 C19 119.959 1.50 -QNZ C23 C20 C21 119.959 1.50 -QNZ C19 C20 C21 120.082 1.50 -QNZ C20 C19 C18 119.813 1.50 -QNZ C20 C19 H19 120.356 1.50 -QNZ C18 C19 H19 119.831 1.50 -QNZ C19 C18 C17 121.281 1.50 -QNZ C19 C18 H18 119.453 1.50 -QNZ C17 C18 H18 119.266 1.50 -QNZ C20 C21 C22 119.813 1.50 -QNZ C20 C21 H21 120.356 1.50 -QNZ C22 C21 H21 119.831 1.50 -QNZ C21 C22 C17 121.281 1.50 -QNZ C21 C22 H22 119.453 1.50 -QNZ C17 C22 H22 119.266 1.50 -QNZ C18 C17 C22 117.730 1.50 -QNZ C18 C17 C16 121.135 2.07 -QNZ C22 C17 C16 121.135 2.07 -QNZ C17 C16 C15 126.812 2.22 -QNZ C17 C16 H16 116.422 1.50 -QNZ C15 C16 H16 116.767 1.50 -QNZ C16 C15 C14 125.038 1.50 -QNZ C16 C15 H15 117.322 1.50 -QNZ C14 C15 H15 117.640 1.50 -QNZ C15 C14 N 119.045 3.00 -QNZ C15 C14 N1 118.852 1.74 -QNZ N C14 N1 122.102 1.50 -QNZ C14 N C5 121.286 1.50 -QNZ C14 N C7 121.686 1.50 -QNZ C5 N C7 117.029 1.50 -QNZ N C5 C4 119.620 1.50 -QNZ N C5 C6 119.620 1.50 -QNZ C4 C5 C6 120.760 1.50 -QNZ C5 C4 C3 119.412 1.50 -QNZ C5 C4 H4 120.097 1.50 -QNZ C3 C4 H4 120.490 1.50 -QNZ C4 C3 C2 119.935 1.50 -QNZ C4 C3 H3 120.188 1.50 -QNZ C2 C3 H3 119.877 1.50 -QNZ C3 C2 C1 120.348 1.50 -QNZ C3 C2 H2 119.775 1.50 -QNZ C1 C2 H2 119.877 1.50 -QNZ C5 C6 C1 120.221 1.81 -QNZ C5 C6 H6 119.719 1.50 -QNZ C1 C6 H6 120.060 1.50 -QNZ C2 C1 C6 119.324 1.50 -QNZ C2 C1 C 120.624 1.50 -QNZ C6 C1 C 120.052 1.50 -QNZ C1 C O1 117.791 1.50 -QNZ C1 C O 117.791 1.50 -QNZ O1 C O 124.418 1.50 -QNZ C14 N1 C9 119.245 1.50 -QNZ N1 C9 C10 118.427 1.50 -QNZ N1 C9 C8 122.644 1.50 -QNZ C10 C9 C8 118.928 1.50 -QNZ C9 C10 C11 120.150 1.50 -QNZ C9 C10 H10 119.641 1.50 -QNZ C11 C10 H10 120.209 1.50 -QNZ C10 C11 C12 120.636 1.50 -QNZ C10 C11 H11 119.608 1.50 -QNZ C12 C11 H11 119.756 1.50 -QNZ C11 C12 C13 120.241 1.50 -QNZ C11 C12 H12 119.852 1.50 -QNZ C13 C12 H12 119.908 1.50 -QNZ C12 C13 C8 119.807 1.50 -QNZ C12 C13 H13 119.910 1.50 -QNZ C8 C13 H13 120.283 1.50 -QNZ C9 C8 C13 120.239 1.50 -QNZ C9 C8 C7 119.837 1.50 -QNZ C13 C8 C7 119.924 1.50 -QNZ N C7 C8 114.485 1.50 -QNZ N C7 O2 120.409 1.50 -QNZ C8 C7 O2 125.106 1.50 +QNZ N2 C23 C20 180.000 3.00 +QNZ C23 C20 C19 119.948 1.50 +QNZ C23 C20 C21 119.948 1.50 +QNZ C19 C20 C21 120.104 1.50 +QNZ C20 C19 C18 119.780 1.50 +QNZ C20 C19 H19 120.348 1.50 +QNZ C18 C19 H19 119.871 1.50 +QNZ C19 C18 C17 121.284 1.50 +QNZ C19 C18 H18 119.461 1.50 +QNZ C17 C18 H18 119.256 1.50 +QNZ C20 C21 C22 119.780 1.50 +QNZ C20 C21 H21 120.348 1.50 +QNZ C22 C21 H21 119.871 1.50 +QNZ C21 C22 C17 121.284 1.50 +QNZ C21 C22 H22 119.461 1.50 +QNZ C17 C22 H22 119.256 1.50 +QNZ C18 C17 C22 117.768 1.50 +QNZ C18 C17 C16 121.116 3.00 +QNZ C22 C17 C16 121.116 3.00 +QNZ C17 C16 C15 126.805 3.00 +QNZ C17 C16 H16 116.451 2.44 +QNZ C15 C16 H16 116.745 3.00 +QNZ C16 C15 C14 125.576 2.68 +QNZ C16 C15 H15 117.126 3.00 +QNZ C14 C15 H15 117.298 1.50 +QNZ C15 C14 N 118.939 3.00 +QNZ C15 C14 N1 118.828 3.00 +QNZ N C14 N1 122.232 1.50 +QNZ C14 N C5 121.236 1.50 +QNZ C14 N C7 121.786 1.50 +QNZ C5 N C7 116.979 1.79 +QNZ N C5 C4 119.651 1.55 +QNZ N C5 C6 119.651 1.55 +QNZ C4 C5 C6 120.699 1.50 +QNZ C5 C4 C3 119.308 1.50 +QNZ C5 C4 H4 120.201 1.50 +QNZ C3 C4 H4 120.491 1.50 +QNZ C4 C3 C2 120.413 1.50 +QNZ C4 C3 H3 119.960 1.50 +QNZ C2 C3 H3 119.627 1.50 +QNZ C3 C2 C1 120.247 1.50 +QNZ C3 C2 H2 119.807 1.50 +QNZ C1 C2 H2 119.946 1.50 +QNZ C5 C6 C1 120.152 3.00 +QNZ C5 C6 H6 119.337 1.50 +QNZ C1 C6 H6 120.510 1.50 +QNZ C2 C1 C6 119.181 1.50 +QNZ C2 C1 C 120.769 1.50 +QNZ C6 C1 C 120.051 3.00 +QNZ C1 C O1 117.818 1.93 +QNZ C1 C O 117.818 1.93 +QNZ O1 C O 124.364 2.43 +QNZ C14 N1 C9 118.680 1.50 +QNZ N1 C9 C10 118.286 1.50 +QNZ N1 C9 C8 122.834 1.50 +QNZ C10 C9 C8 118.879 1.50 +QNZ C9 C10 C11 120.139 1.50 +QNZ C9 C10 H10 119.679 1.50 +QNZ C11 C10 H10 120.183 1.50 +QNZ C10 C11 C12 120.642 1.50 +QNZ C10 C11 H11 119.598 1.50 +QNZ C12 C11 H11 119.760 1.50 +QNZ C11 C12 C13 120.247 1.50 +QNZ C11 C12 H12 119.861 1.50 +QNZ C13 C12 H12 119.892 1.50 +QNZ C12 C13 C8 119.831 1.50 +QNZ C12 C13 H13 119.905 1.50 +QNZ C8 C13 H13 120.264 1.50 +QNZ C9 C8 C13 120.262 1.50 +QNZ C9 C8 C7 120.015 1.50 +QNZ C13 C8 C7 119.723 1.50 +QNZ N C7 C8 114.453 1.50 +QNZ N C7 O2 120.479 1.50 +QNZ C8 C7 O2 125.068 1.50 loop_ _chem_comp_tor.comp_id @@ -214,35 +264,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QNZ const_24 C15 C14 N C5 0.000 10.0 2 -QNZ const_84 C15 C14 N1 C9 180.000 10.0 2 -QNZ sp2_sp2_13 C4 C5 N C14 180.000 5.0 2 -QNZ const_27 O2 C7 N C14 180.000 10.0 2 -QNZ const_60 C3 C4 C5 N 180.000 10.0 2 -QNZ const_87 N C5 C6 C1 180.000 10.0 2 -QNZ const_63 C2 C3 C4 C5 0.000 10.0 2 -QNZ const_67 C1 C2 C3 C4 0.000 10.0 2 -QNZ const_73 C C1 C2 C3 180.000 10.0 2 -QNZ const_77 C C1 C6 C5 180.000 10.0 2 -QNZ sp2_sp2_17 O1 C C1 C2 180.000 5.0 2 -QNZ other_tor_1 N2 C23 C20 C19 90.000 10.0 1 -QNZ const_38 C10 C9 N1 C14 180.000 10.0 2 -QNZ const_sp2_sp2_2 C11 C10 C9 N1 180.000 5.0 2 -QNZ const_34 C13 C8 C9 N1 180.000 10.0 2 -QNZ const_sp2_sp2_5 C9 C10 C11 C12 0.000 5.0 2 -QNZ const_sp2_sp2_9 C10 C11 C12 C13 0.000 5.0 2 -QNZ const_13 C11 C12 C13 C8 0.000 10.0 2 -QNZ const_17 C12 C13 C8 C9 0.000 10.0 2 -QNZ const_31 O2 C7 C8 C9 180.000 10.0 2 -QNZ const_40 C18 C19 C20 C23 180.000 10.0 2 -QNZ const_81 C23 C20 C21 C22 180.000 10.0 2 -QNZ const_43 C17 C18 C19 C20 0.000 10.0 2 -QNZ const_49 C16 C17 C18 C19 180.000 10.0 2 -QNZ const_55 C20 C21 C22 C17 0.000 10.0 2 -QNZ const_53 C16 C17 C22 C21 180.000 10.0 2 -QNZ sp2_sp2_1 C15 C16 C17 C18 180.000 5.0 2 -QNZ sp2_sp2_5 C14 C15 C16 C17 180.000 5.0 2 -QNZ sp2_sp2_9 N C14 C15 C16 180.000 5.0 2 +QNZ const_0 C15 C14 N C5 0.000 0.0 1 +QNZ const_1 C15 C14 N1 C9 180.000 0.0 1 +QNZ sp2_sp2_1 C4 C5 N C14 180.000 5.0 2 +QNZ const_2 O2 C7 N C14 180.000 0.0 1 +QNZ const_3 C3 C4 C5 N 180.000 0.0 1 +QNZ const_4 N C5 C6 C1 180.000 0.0 1 +QNZ const_5 C2 C3 C4 C5 0.000 0.0 1 +QNZ const_6 C1 C2 C3 C4 0.000 0.0 1 +QNZ const_7 C C1 C2 C3 180.000 0.0 1 +QNZ const_8 C C1 C6 C5 180.000 0.0 1 +QNZ sp2_sp2_2 O1 C C1 C2 180.000 5.0 2 +QNZ const_9 C10 C9 N1 C14 180.000 0.0 1 +QNZ const_10 C11 C10 C9 N1 180.000 0.0 1 +QNZ const_11 C13 C8 C9 N1 180.000 0.0 1 +QNZ const_12 C9 C10 C11 C12 0.000 0.0 1 +QNZ const_13 C10 C11 C12 C13 0.000 0.0 1 +QNZ const_14 C11 C12 C13 C8 0.000 0.0 1 +QNZ const_15 C12 C13 C8 C9 0.000 0.0 1 +QNZ const_16 O2 C7 C8 C9 180.000 0.0 1 +QNZ const_17 C18 C19 C20 C23 180.000 0.0 1 +QNZ const_18 C23 C20 C21 C22 180.000 0.0 1 +QNZ const_19 C17 C18 C19 C20 0.000 0.0 1 +QNZ const_20 C16 C17 C18 C19 180.000 0.0 1 +QNZ const_21 C20 C21 C22 C17 0.000 0.0 1 +QNZ const_22 C16 C17 C22 C21 180.000 0.0 1 +QNZ sp2_sp2_3 C15 C16 C17 C18 180.000 5.0 2 +QNZ sp2_sp2_4 C14 C15 C16 C17 180.000 5.0 2 +QNZ sp2_sp2_5 N C14 C15 C16 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id @@ -250,58 +299,94 @@ _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd QNZ plan-1 C10 0.020 -QNZ plan-1 C11 0.020 -QNZ plan-1 C12 0.020 QNZ plan-1 C13 0.020 QNZ plan-1 C14 0.020 QNZ plan-1 C15 0.020 -QNZ plan-1 C5 0.020 -QNZ plan-1 C7 0.020 -QNZ plan-1 C8 0.020 -QNZ plan-1 C9 0.020 -QNZ plan-1 H10 0.020 -QNZ plan-1 H11 0.020 -QNZ plan-1 H12 0.020 -QNZ plan-1 H13 0.020 -QNZ plan-1 N 0.020 -QNZ plan-1 N1 0.020 -QNZ plan-1 O2 0.020 -QNZ plan-2 C 0.020 -QNZ plan-2 C1 0.020 -QNZ plan-2 C2 0.020 -QNZ plan-2 C3 0.020 -QNZ plan-2 C4 0.020 -QNZ plan-2 C5 0.020 -QNZ plan-2 C6 0.020 -QNZ plan-2 H2 0.020 -QNZ plan-2 H3 0.020 -QNZ plan-2 H4 0.020 -QNZ plan-2 H6 0.020 -QNZ plan-2 N 0.020 -QNZ plan-3 C16 0.020 -QNZ plan-3 C17 0.020 -QNZ plan-3 C18 0.020 -QNZ plan-3 C19 0.020 -QNZ plan-3 C20 0.020 -QNZ plan-3 C21 0.020 -QNZ plan-3 C22 0.020 -QNZ plan-3 C23 0.020 -QNZ plan-3 H18 0.020 -QNZ plan-3 H19 0.020 -QNZ plan-3 H21 0.020 -QNZ plan-3 H22 0.020 -QNZ plan-4 C15 0.020 +QNZ plan-1 C5 0.020 +QNZ plan-1 C7 0.020 +QNZ plan-1 C8 0.020 +QNZ plan-1 C9 0.020 +QNZ plan-1 N 0.020 +QNZ plan-1 N1 0.020 +QNZ plan-1 O2 0.020 +QNZ plan-2 C 0.020 +QNZ plan-2 C1 0.020 +QNZ plan-2 C2 0.020 +QNZ plan-2 C3 0.020 +QNZ plan-2 C4 0.020 +QNZ plan-2 C5 0.020 +QNZ plan-2 C6 0.020 +QNZ plan-2 H2 0.020 +QNZ plan-2 H3 0.020 +QNZ plan-2 H4 0.020 +QNZ plan-2 H6 0.020 +QNZ plan-2 N 0.020 +QNZ plan-3 C10 0.020 +QNZ plan-3 C11 0.020 +QNZ plan-3 C12 0.020 +QNZ plan-3 C13 0.020 +QNZ plan-3 C7 0.020 +QNZ plan-3 C8 0.020 +QNZ plan-3 C9 0.020 +QNZ plan-3 H10 0.020 +QNZ plan-3 H11 0.020 +QNZ plan-3 H12 0.020 +QNZ plan-3 H13 0.020 +QNZ plan-3 N1 0.020 QNZ plan-4 C16 0.020 QNZ plan-4 C17 0.020 -QNZ plan-4 H16 0.020 -QNZ plan-5 C14 0.020 +QNZ plan-4 C18 0.020 +QNZ plan-4 C19 0.020 +QNZ plan-4 C20 0.020 +QNZ plan-4 C21 0.020 +QNZ plan-4 C22 0.020 +QNZ plan-4 C23 0.020 +QNZ plan-4 H18 0.020 +QNZ plan-4 H19 0.020 +QNZ plan-4 H21 0.020 +QNZ plan-4 H22 0.020 QNZ plan-5 C15 0.020 QNZ plan-5 C16 0.020 -QNZ plan-5 H15 0.020 -QNZ plan-6 C 0.020 -QNZ plan-6 C1 0.020 -QNZ plan-6 O 0.020 -QNZ plan-6 O1 0.020 +QNZ plan-5 C17 0.020 +QNZ plan-5 H16 0.020 +QNZ plan-6 C14 0.020 +QNZ plan-6 C15 0.020 +QNZ plan-6 C16 0.020 +QNZ plan-6 H15 0.020 +QNZ plan-7 C 0.020 +QNZ plan-7 C1 0.020 +QNZ plan-7 O 0.020 +QNZ plan-7 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QNZ ring-1 C14 YES +QNZ ring-1 N YES +QNZ ring-1 N1 YES +QNZ ring-1 C9 YES +QNZ ring-1 C8 YES +QNZ ring-1 C7 YES +QNZ ring-2 C5 YES +QNZ ring-2 C4 YES +QNZ ring-2 C3 YES +QNZ ring-2 C2 YES +QNZ ring-2 C6 YES +QNZ ring-2 C1 YES +QNZ ring-3 C9 YES +QNZ ring-3 C10 YES +QNZ ring-3 C11 YES +QNZ ring-3 C12 YES +QNZ ring-3 C13 YES +QNZ ring-3 C8 YES +QNZ ring-4 C20 YES +QNZ ring-4 C19 YES +QNZ ring-4 C18 YES +QNZ ring-4 C21 YES +QNZ ring-4 C22 YES +QNZ ring-4 C17 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -309,20 +394,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -QNZ SMILES ACDLabs 12.01 O=C(O)c1cc(ccc1)N3C(=Nc2c(cccc2)C3=O)\C=C\c4ccc(C#N)cc4 -QNZ InChI InChI 1.03 InChI=1S/C24H15N3O3/c25-15-17-10-8-16(9-11-17)12-13-22-26-21-7-2-1-6-20(21)23(28)27(22)19-5-3-4-18(14-19)24(29)30/h1-14H,(H,29,30)/b13-12+ -QNZ InChIKey InChI 1.03 XWICYONKRAKFAQ-OUKQBFOZSA-N -QNZ SMILES_CANONICAL CACTVS 3.385 OC(=O)c1cccc(c1)N2C(=O)c3ccccc3N=C2/C=C/c4ccc(cc4)C#N -QNZ SMILES CACTVS 3.385 OC(=O)c1cccc(c1)N2C(=O)c3ccccc3N=C2C=Cc4ccc(cc4)C#N -QNZ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1ccc2c(c1)C(=O)N(C(=N2)/C=C/c3ccc(cc3)C#N)c4cccc(c4)C(=O)O -QNZ SMILES "OpenEye OEToolkits" 1.9.2 c1ccc2c(c1)C(=O)N(C(=N2)C=Cc3ccc(cc3)C#N)c4cccc(c4)C(=O)O +QNZ SMILES ACDLabs 12.01 "O=C(O)c1cc(ccc1)N3C(=Nc2c(cccc2)C3=O)\C=C\c4ccc(C#N)cc4" +QNZ InChI InChI 1.03 "InChI=1S/C24H15N3O3/c25-15-17-10-8-16(9-11-17)12-13-22-26-21-7-2-1-6-20(21)23(28)27(22)19-5-3-4-18(14-19)24(29)30/h1-14H,(H,29,30)/b13-12+" +QNZ InChIKey InChI 1.03 XWICYONKRAKFAQ-OUKQBFOZSA-N +QNZ SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(c1)N2C(=O)c3ccccc3N=C2/C=C/c4ccc(cc4)C#N" +QNZ SMILES CACTVS 3.385 "OC(=O)c1cccc(c1)N2C(=O)c3ccccc3N=C2C=Cc4ccc(cc4)C#N" +QNZ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)C(=O)N(C(=N2)/C=C/c3ccc(cc3)C#N)c4cccc(c4)C(=O)O" +QNZ SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)C(=O)N(C(=N2)C=Cc3ccc(cc3)C#N)c4cccc(c4)C(=O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -QNZ acedrg 243 "dictionary generator" -QNZ acedrg_database 11 "data source" -QNZ rdkit 2017.03.2 "Chemoinformatics tool" -QNZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QNZ acedrg 326 "dictionary generator" +QNZ acedrg_database 12 "data source" +QNZ rdkit 2023.03.3 "Chemoinformatics tool" +QNZ servalcat 0.4.120 'optimization tool' diff --git a/q/QO1.cif b/q/QO1.cif index 403fe3f54..e278208c4 100644 --- a/q/QO1.cif +++ b/q/QO1.cif @@ -13,193 +13,282 @@ data_comp_QO1 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QO1 C01 C CR6 0 180.379 116.370 138.602 -QO1 C02 C CR16 0 181.534 115.645 138.709 -QO1 C03 C CR16 0 182.241 115.356 137.548 -QO1 C04 C CR16 0 179.894 116.820 137.405 -QO1 C05 C CR16 0 180.609 116.525 136.250 -QO1 C06 C CR6 0 181.789 115.789 136.304 -QO1 C07 C CH1 0 182.564 115.473 135.038 -QO1 C08 C CH2 0 183.113 116.732 134.365 -QO1 C09 C CH2 0 183.967 116.481 133.129 -QO1 C10 C CH1 0 185.272 115.749 133.401 -QO1 C11 C CH1 0 186.335 116.466 134.307 -QO1 C12 C CR6 0 186.908 115.752 135.501 -QO1 C13 C CR16 0 187.148 116.434 136.685 -QO1 C14 C CR16 0 187.687 115.793 137.791 -QO1 C15 C CR16 0 187.236 114.405 135.443 -QO1 C16 C CR16 0 187.774 113.745 136.539 -QO1 C17 C CR6 0 187.996 114.441 137.718 -QO1 C18 C CH1 0 187.889 113.823 140.051 -QO1 C19 C CH1 0 188.112 112.480 140.735 -QO1 C20 C CH1 0 187.578 112.542 142.164 -QO1 C21 C CH1 0 188.171 113.725 142.922 -QO1 C22 C CH1 0 187.950 115.017 142.122 -QO1 C23 C C 0 188.627 116.212 142.772 -QO1 C24 C C 0 186.305 115.855 132.288 -QO1 C25 C CR6 0 188.503 116.984 132.929 -QO1 C26 C CR16 0 189.412 116.307 132.129 -QO1 C27 C CR16 0 190.697 116.797 131.960 -QO1 C28 C CR6 0 191.096 117.976 132.597 -QO1 C29 C CR16 0 190.174 118.648 133.405 -QO1 C30 C CR16 0 188.891 118.152 133.568 -QO1 C31 C CSP 0 192.430 118.488 132.429 -QO1 C32 C CSP 0 193.590 118.778 132.267 -QO1 C33 C CH2 0 195.037 119.003 132.204 -QO1 C34 C CH3 0 197.251 117.541 130.203 -QO1 F01 F F 0 179.683 116.657 139.735 -QO1 N01 N N 0 187.197 116.483 133.108 -QO1 N02 N NT1 0 195.464 119.483 130.879 -QO1 O01 O O2 0 188.542 113.762 138.795 -QO1 O02 O OH1 0 187.547 113.842 144.206 -QO1 O03 O OH1 0 187.884 111.322 142.839 -QO1 O04 O OH1 0 187.469 111.445 139.996 -QO1 O05 O O2 0 188.474 114.876 140.802 -QO1 O06 O O 0 189.822 116.200 142.946 -QO1 O07 O OC -1 187.965 117.164 143.108 -QO1 O08 O O 0 194.727 117.486 129.638 -QO1 O09 O O 0 196.146 119.182 128.538 -QO1 O10 O O 0 186.350 115.525 131.120 -QO1 O11 O OH1 0 181.753 114.741 134.123 -QO1 S01 S S3 0 195.814 118.421 129.708 -QO1 H1 H H 0 181.841 115.351 139.547 -QO1 H2 H H 0 183.039 114.856 137.606 -QO1 H3 H H 0 179.096 117.317 137.365 -QO1 H4 H H 0 180.288 116.827 135.417 -QO1 H5 H H 0 183.329 114.900 135.285 -QO1 H6 H H 0 183.643 117.221 135.012 -QO1 H7 H H 0 182.366 117.297 134.111 -QO1 H8 H H 0 184.175 117.341 132.712 -QO1 H9 H H 0 183.448 115.961 132.483 -QO1 H10 H H 0 185.107 114.814 133.636 -QO1 H12 H H 0 186.046 117.376 134.555 -QO1 H13 H H 0 186.939 117.347 136.743 -QO1 H14 H H 0 187.837 116.276 138.587 -QO1 H15 H H 0 187.085 113.926 134.650 -QO1 H16 H H 0 187.984 112.828 136.480 -QO1 H17 H H 0 186.922 113.992 139.933 -QO1 H18 H H 0 189.079 112.288 140.769 -QO1 H19 H H 0 186.595 112.649 142.131 -QO1 H20 H H 0 189.138 113.570 143.049 -QO1 H21 H H 0 186.984 115.207 142.066 -QO1 H23 H H 0 189.154 115.515 131.697 -QO1 H24 H H 0 191.304 116.331 131.413 -QO1 H25 H H 0 190.424 119.443 133.842 -QO1 H26 H H 0 188.280 118.610 134.112 -QO1 H27 H H 0 195.506 118.166 132.412 -QO1 H28 H H 0 195.292 119.665 132.883 -QO1 H29 H H 0 197.632 117.964 130.988 -QO1 H30 H H 0 197.898 117.551 129.482 -QO1 H31 H H 0 197.011 116.625 130.412 -QO1 H32 H H 0 194.939 120.123 130.569 -QO1 H33 H H 0 186.720 113.977 144.118 -QO1 H34 H H 0 187.473 111.307 143.573 -QO1 H35 H H 0 187.658 110.702 140.342 -QO1 H37 H H 0 181.170 115.254 133.781 +QO1 C01 C1 C CR6 0 -1.200 9.452 -3.086 +QO1 C02 C2 C CR16 0 -2.362 8.795 -2.807 +QO1 C03 C3 C CR16 0 -2.349 7.833 -1.809 +QO1 C04 C4 C CR16 0 -0.032 9.203 -2.427 +QO1 C05 C5 C CR16 0 -0.032 8.239 -1.430 +QO1 C06 C6 C CR6 0 -1.187 7.541 -1.102 +QO1 C07 C7 C CH1 0 -1.162 6.486 -0.007 +QO1 C08 C8 C CH2 0 -0.861 5.097 -0.557 +QO1 C09 C9 C CH2 0 -0.762 3.982 0.484 +QO1 C10 C10 C CH1 0 -0.357 2.627 -0.087 +QO1 C11 C11 C CH1 0 -0.124 1.407 0.867 +QO1 C12 C12 C CR6 0 -1.057 0.233 0.738 +QO1 C13 C13 C CR16 0 -1.967 -0.080 1.735 +QO1 C14 C14 C CR16 0 -2.825 -1.160 1.616 +QO1 C15 C15 C CR16 0 -1.034 -0.572 -0.391 +QO1 C16 C16 C CR16 0 -1.888 -1.649 -0.530 +QO1 C17 C17 C CR6 0 -2.792 -1.953 0.481 +QO1 C18 C18 C CH1 0 -3.933 -3.887 -0.562 +QO1 C19 C19 C CH1 0 -4.794 -5.043 -0.057 +QO1 C20 C20 C CH1 0 -5.798 -5.471 -1.129 +QO1 C21 C21 C CH1 0 -6.734 -4.338 -1.583 +QO1 C22 C22 C CH1 0 -5.918 -3.082 -1.957 +QO1 C23 C23 C C 0 -6.494 -1.811 -1.302 +QO1 C24 C24 C C 0 1.086 2.443 -0.485 +QO1 C25 C25 C CR6 0 2.303 0.381 0.447 +QO1 C26 C26 C CR16 0 3.485 0.496 -0.274 +QO1 C27 C27 C CR16 0 4.523 -0.397 -0.086 +QO1 C28 C28 C CR6 0 4.410 -1.428 0.841 +QO1 C29 C29 C CR16 0 3.232 -1.540 1.571 +QO1 C30 C30 C CR16 0 2.195 -0.651 1.374 +QO1 C31 C31 C CSP 0 5.491 -2.365 1.052 +QO1 C32 C32 C CSP 0 6.354 -3.153 1.270 +QO1 C33 C33 C CH2 0 7.388 -4.147 1.577 +QO1 C34 C34 C CH3 0 10.651 -5.030 1.729 +QO1 F01 F1 F F 0 -1.206 10.397 -4.066 +QO1 N01 N1 N NH0 0 1.236 1.305 0.256 +QO1 N02 N2 N N31 0 8.358 -3.668 2.579 +QO1 O01 O1 O O 0 -3.731 -2.987 0.532 +QO1 O02 O2 O OH1 0 -7.511 -4.819 -2.682 +QO1 O03 O3 O OH1 0 -6.543 -6.563 -0.593 +QO1 O04 O4 O OH1 0 -3.926 -6.111 0.329 +QO1 O05 O5 O O2 0 -4.515 -3.138 -1.630 +QO1 O06 O6 O O 0 -7.013 -0.976 -2.079 +QO1 O07 O7 O OC -1 -6.411 -1.688 -0.055 +QO1 O08 O8 O O 0 9.038 -5.769 3.667 +QO1 O09 O9 O O 0 10.366 -3.731 3.987 +QO1 O10 O10 O O 0 1.850 3.041 -1.222 +QO1 O11 O11 O OH1 0 -2.380 6.511 0.746 +QO1 S01 S1 S S3 0 9.594 -4.569 3.127 +QO1 H1 H1 H H 0 -3.152 8.990 -3.281 +QO1 H2 H2 H H 0 -3.147 7.370 -1.606 +QO1 H3 H3 H H 0 0.753 9.675 -2.643 +QO1 H4 H4 H H 0 0.768 8.056 -0.964 +QO1 H5 H5 H H 0 -0.440 6.723 0.622 +QO1 H6 H6 H H 0 -0.020 5.142 -1.035 +QO1 H7 H7 H H 0 -1.552 4.861 -1.193 +QO1 H8 H8 H H 0 -1.634 3.888 0.924 +QO1 H9 H9 H H 0 -0.107 4.237 1.171 +QO1 H10 H10 H H 0 -0.884 2.366 -0.866 +QO1 H12 H12 H H 0 -0.011 1.663 1.804 +QO1 H13 H13 H H 0 -2.001 0.449 2.511 +QO1 H14 H14 H H 0 -3.435 -1.350 2.308 +QO1 H15 H15 H H 0 -0.430 -0.379 -1.083 +QO1 H16 H16 H H 0 -1.843 -2.173 -1.310 +QO1 H17 H17 H H 0 -3.061 -4.250 -0.869 +QO1 H18 H18 H H 0 -5.297 -4.749 0.746 +QO1 H19 H19 H H 0 -5.291 -5.802 -1.928 +QO1 H20 H20 H H 0 -7.350 -4.118 -0.841 +QO1 H21 H21 H H 0 -5.990 -2.944 -2.935 +QO1 H23 H23 H H 0 3.582 1.180 -0.907 +QO1 H24 H24 H H 0 5.314 -0.301 -0.591 +QO1 H25 H25 H H 0 3.135 -2.233 2.205 +QO1 H26 H26 H H 0 1.414 -0.748 1.882 +QO1 H27 H27 H H 0 7.862 -4.384 0.751 +QO1 H28 H28 H H 0 6.956 -4.962 1.916 +QO1 H29 H29 H H 0 10.990 -4.227 1.303 +QO1 H30 H30 H H 0 10.134 -5.543 1.089 +QO1 H31 H31 H H 0 11.394 -5.565 2.049 +QO1 H32 H32 H H 0 7.918 -3.399 3.284 +QO1 H33 H33 H H 0 -8.094 -4.258 -2.918 +QO1 H34 H34 H H 0 -7.042 -6.911 -1.177 +QO1 H35 H35 H H 0 -4.356 -6.742 0.688 +QO1 H37 H37 H H 0 -2.337 6.088 1.486 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QO1 C01 C[6a](C[6a]C[6a]H)2(F){1|C<3>,2|H<1>} +QO1 C02 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +QO1 C03 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|H<1>} +QO1 C04 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +QO1 C05 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|H<1>} +QO1 C06 C[6a](C[6a]C[6a]H)2(CCHO){1|C<3>,2|H<1>} +QO1 C07 C(C[6a]C[6a]2)(CCHH)(OH)(H) +QO1 C08 C(CC[6a]HO)(CC[4]HH)(H)2 +QO1 C09 C(C[4]C[4]2H)(CCHH)(H)2 +QO1 C10 C[4](C[4]C[6a]N[4]H)(C[4]N[4]O)(CCHH)(H){3|C<3>} +QO1 C11 C[4](N[4]C[6a]C[4])(C[6a]C[6a]2)(C[4]C[4]CH)(H){1|O<1>,2|H<1>,4|C<3>} +QO1 C12 C[6a](C[4]C[4]N[4]H)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,3|H<1>} +QO1 C13 C[6a](C[6a]C[6a]C[4])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>,1|O<2>,2|H<1>} +QO1 C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +QO1 C15 C[6a](C[6a]C[6a]C[4])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>,1|O<2>,2|H<1>} +QO1 C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +QO1 C17 C[6a](C[6a]C[6a]H)2(OC[6]){1|C<3>,2|H<1>} +QO1 C18 C[6](C[6]C[6]HO)(O[6]C[6])(OC[6a])(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>} +QO1 C19 C[6](C[6]C[6]HO)(C[6]O[6]HO)(OH)(H){1|C<4>,1|H<1>,1|O<2>} +QO1 C20 C[6](C[6]C[6]HO)2(OH)(H){1|C<3>,2|H<1>,2|O<2>} +QO1 C21 C[6](C[6]C[6]HO)(C[6]O[6]CH)(OH)(H){1|C<4>,1|H<1>,1|O<2>} +QO1 C22 C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|C<4>,2|H<1>,2|O<2>} +QO1 C23 C(C[6]C[6]O[6]H)(O)2 +QO1 C24 C[4](N[4]C[6a]C[4])(C[4]C[4]CH)(O){1|H<1>,3|C<3>} +QO1 C25 C[6a](C[6a]C[6a]H)2(N[4]C[4]2){1|C<4>,1|O<1>,2|C<3>,3|H<1>} +QO1 C26 C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(H){1|C<2>,1|C<4>,1|H<1>,2|C<3>} +QO1 C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +QO1 C28 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +QO1 C29 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +QO1 C30 C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(H){1|C<2>,1|C<4>,1|H<1>,2|C<3>} +QO1 C31 C(C[6a]C[6a]2)(CC) +QO1 C32 C(CC[6a])(CHHN) +QO1 C33 C(NHS)(CC)(H)2 +QO1 C34 C(SNOO)(H)3 +QO1 F01 F(C[6a]C[6a]2) +QO1 N01 N[4](C[4]C[6a]C[4]H)(C[6a]C[6a]2)(C[4]C[4]O){1|C<4>,3|H<1>,4|C<3>} +QO1 N02 N(CCHH)(SCOO)(H) +QO1 O01 O(C[6]C[6]O[6]H)(C[6a]C[6a]2) +QO1 O02 O(C[6]C[6]2H)(H) +QO1 O03 O(C[6]C[6]2H)(H) +QO1 O04 O(C[6]C[6]2H)(H) +QO1 O05 O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>} +QO1 O06 O(CC[6]O) +QO1 O07 O(CC[6]O) +QO1 O08 O(SCNO) +QO1 O09 O(SCNO) +QO1 O10 O(C[4]C[4]N[4]) +QO1 O11 O(CC[6a]CH)(H) +QO1 S01 S(CH3)(NCH)(O)2 +QO1 H1 H(C[6a]C[6a]2) +QO1 H2 H(C[6a]C[6a]2) +QO1 H3 H(C[6a]C[6a]2) +QO1 H4 H(C[6a]C[6a]2) +QO1 H5 H(CC[6a]CO) +QO1 H6 H(CCCH) +QO1 H7 H(CCCH) +QO1 H8 H(CC[4]CH) +QO1 H9 H(CC[4]CH) +QO1 H10 H(C[4]C[4]2C) +QO1 H12 H(C[4]C[6a]C[4]N[4]) +QO1 H13 H(C[6a]C[6a]2) +QO1 H14 H(C[6a]C[6a]2) +QO1 H15 H(C[6a]C[6a]2) +QO1 H16 H(C[6a]C[6a]2) +QO1 H17 H(C[6]C[6]O[6]O) +QO1 H18 H(C[6]C[6]2O) +QO1 H19 H(C[6]C[6]2O) +QO1 H20 H(C[6]C[6]2O) +QO1 H21 H(C[6]C[6]O[6]C) +QO1 H23 H(C[6a]C[6a]2) +QO1 H24 H(C[6a]C[6a]2) +QO1 H25 H(C[6a]C[6a]2) +QO1 H26 H(C[6a]C[6a]2) +QO1 H27 H(CCHN) +QO1 H28 H(CCHN) +QO1 H29 H(CHHS) +QO1 H30 H(CHHS) +QO1 H31 H(CHHS) +QO1 H32 H(NCS) +QO1 H33 H(OC[6]) +QO1 H34 H(OC[6]) +QO1 H35 H(OC[6]) +QO1 H37 H(OC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -QO1 C01 C02 DOUBLE y 1.363 0.0118 1.363 0.0118 -QO1 C01 C04 SINGLE y 1.363 0.0118 1.363 0.0118 -QO1 C01 F01 SINGLE n 1.361 0.0100 1.361 0.0100 -QO1 C02 C03 SINGLE y 1.386 0.0100 1.386 0.0100 -QO1 C03 C06 DOUBLE y 1.387 0.0111 1.387 0.0111 -QO1 C04 C05 DOUBLE y 1.386 0.0100 1.386 0.0100 -QO1 C05 C06 SINGLE y 1.387 0.0111 1.387 0.0111 -QO1 C06 C07 SINGLE n 1.516 0.0100 1.516 0.0100 -QO1 C07 C08 SINGLE n 1.526 0.0137 1.526 0.0137 -QO1 C07 O11 SINGLE n 1.423 0.0133 1.423 0.0133 -QO1 C08 C09 SINGLE n 1.520 0.0164 1.520 0.0164 -QO1 C09 C10 SINGLE n 1.520 0.0100 1.520 0.0100 -QO1 C10 C11 SINGLE n 1.567 0.0154 1.567 0.0154 -QO1 C11 C12 SINGLE n 1.503 0.0100 1.503 0.0100 -QO1 C11 N01 SINGLE n 1.478 0.0100 1.478 0.0100 -QO1 C12 C13 DOUBLE y 1.383 0.0100 1.383 0.0100 -QO1 C12 C15 SINGLE y 1.383 0.0100 1.383 0.0100 -QO1 C13 C14 SINGLE y 1.384 0.0100 1.384 0.0100 -QO1 C14 C17 DOUBLE y 1.384 0.0107 1.384 0.0107 -QO1 C15 C16 DOUBLE y 1.384 0.0100 1.384 0.0100 -QO1 C16 C17 SINGLE y 1.384 0.0107 1.384 0.0107 -QO1 C17 O01 SINGLE n 1.383 0.0100 1.383 0.0100 -QO1 C18 C19 SINGLE n 1.520 0.0127 1.520 0.0127 -QO1 C18 O01 SINGLE n 1.413 0.0139 1.413 0.0139 -QO1 C18 O05 SINGLE n 1.417 0.0113 1.417 0.0113 -QO1 C19 C20 SINGLE n 1.520 0.0200 1.520 0.0200 -QO1 C19 O04 SINGLE n 1.425 0.0112 1.425 0.0112 -QO1 C20 C21 SINGLE n 1.523 0.0100 1.523 0.0100 -QO1 C20 O03 SINGLE n 1.427 0.0125 1.427 0.0125 -QO1 C21 C22 SINGLE n 1.533 0.0100 1.533 0.0100 -QO1 C21 O02 SINGLE n 1.431 0.0107 1.431 0.0107 -QO1 C22 C23 SINGLE n 1.518 0.0174 1.518 0.0174 -QO1 C22 O05 SINGLE n 1.426 0.0100 1.426 0.0100 -QO1 C23 O06 DOUBLE n 1.207 0.0200 1.207 0.0200 -QO1 C23 O07 SINGLE n 1.207 0.0200 1.207 0.0200 -QO1 C24 N01 SINGLE n 1.365 0.0100 1.365 0.0100 -QO1 C24 O10 DOUBLE n 1.214 0.0100 1.214 0.0100 -QO1 C25 C26 DOUBLE y 1.384 0.0100 1.384 0.0100 -QO1 C25 C30 SINGLE y 1.384 0.0100 1.384 0.0100 -QO1 C25 N01 SINGLE n 1.410 0.0100 1.410 0.0100 -QO1 C26 C27 SINGLE y 1.382 0.0100 1.382 0.0100 -QO1 C27 C28 DOUBLE y 1.394 0.0100 1.394 0.0100 -QO1 C28 C29 SINGLE y 1.394 0.0100 1.394 0.0100 -QO1 C28 C31 SINGLE n 1.440 0.0134 1.440 0.0134 -QO1 C29 C30 DOUBLE y 1.382 0.0100 1.382 0.0100 -QO1 C31 C32 TRIPLE n 1.192 0.0100 1.192 0.0100 -QO1 C32 C33 SINGLE n 1.464 0.0133 1.464 0.0133 -QO1 C33 N02 SINGLE n 1.469 0.0136 1.469 0.0136 -QO1 C34 S01 SINGLE n 1.756 0.0100 1.756 0.0100 -QO1 N02 S01 SINGLE n 1.618 0.0100 1.618 0.0100 -QO1 O08 S01 DOUBLE n 1.434 0.0100 1.434 0.0100 -QO1 O09 S01 DOUBLE n 1.434 0.0100 1.434 0.0100 -QO1 C10 C24 SINGLE n 1.521 0.0121 1.521 0.0121 -QO1 C02 H1 SINGLE n 1.082 0.0130 0.940 0.0141 -QO1 C03 H2 SINGLE n 1.082 0.0130 0.943 0.0173 -QO1 C04 H3 SINGLE n 1.082 0.0130 0.940 0.0141 -QO1 C05 H4 SINGLE n 1.082 0.0130 0.943 0.0173 -QO1 C07 H5 SINGLE n 1.089 0.0100 0.987 0.0156 -QO1 C08 H6 SINGLE n 1.089 0.0100 0.970 0.0100 -QO1 C08 H7 SINGLE n 1.089 0.0100 0.970 0.0100 -QO1 C09 H8 SINGLE n 1.089 0.0100 0.978 0.0101 -QO1 C09 H9 SINGLE n 1.089 0.0100 0.978 0.0101 -QO1 C10 H10 SINGLE n 1.089 0.0100 0.979 0.0200 -QO1 C11 H12 SINGLE n 1.089 0.0100 0.986 0.0155 -QO1 C13 H13 SINGLE n 1.082 0.0130 0.938 0.0130 -QO1 C14 H14 SINGLE n 1.082 0.0130 0.943 0.0169 -QO1 C15 H15 SINGLE n 1.082 0.0130 0.938 0.0130 -QO1 C16 H16 SINGLE n 1.082 0.0130 0.943 0.0169 -QO1 C18 H17 SINGLE n 1.089 0.0100 0.987 0.0174 -QO1 C19 H18 SINGLE n 1.089 0.0100 0.987 0.0140 -QO1 C20 H19 SINGLE n 1.089 0.0100 0.990 0.0140 -QO1 C21 H20 SINGLE n 1.089 0.0100 0.988 0.0151 -QO1 C22 H21 SINGLE n 1.089 0.0100 0.986 0.0200 -QO1 C26 H23 SINGLE n 1.082 0.0130 0.938 0.0118 -QO1 C27 H24 SINGLE n 1.082 0.0130 0.941 0.0168 -QO1 C29 H25 SINGLE n 1.082 0.0130 0.941 0.0168 -QO1 C30 H26 SINGLE n 1.082 0.0130 0.938 0.0118 -QO1 C33 H27 SINGLE n 1.089 0.0100 0.981 0.0131 -QO1 C33 H28 SINGLE n 1.089 0.0100 0.981 0.0131 -QO1 C34 H29 SINGLE n 1.089 0.0100 0.969 0.0154 -QO1 C34 H30 SINGLE n 1.089 0.0100 0.969 0.0154 -QO1 C34 H31 SINGLE n 1.089 0.0100 0.969 0.0154 -QO1 N02 H32 SINGLE n 1.036 0.0160 0.882 0.0200 -QO1 O02 H33 SINGLE n 0.970 0.0120 0.841 0.0200 -QO1 O03 H34 SINGLE n 0.970 0.0120 0.841 0.0200 -QO1 O04 H35 SINGLE n 0.970 0.0120 0.841 0.0200 -QO1 O11 H37 SINGLE n 0.970 0.0120 0.848 0.0200 +QO1 C01 C02 DOUBLE y 1.365 0.0126 1.365 0.0126 +QO1 C01 C04 SINGLE y 1.365 0.0126 1.365 0.0126 +QO1 C01 F01 SINGLE n 1.361 0.0124 1.361 0.0124 +QO1 C02 C03 SINGLE y 1.387 0.0101 1.387 0.0101 +QO1 C03 C06 DOUBLE y 1.385 0.0140 1.385 0.0140 +QO1 C04 C05 DOUBLE y 1.387 0.0101 1.387 0.0101 +QO1 C05 C06 SINGLE y 1.385 0.0140 1.385 0.0140 +QO1 C06 C07 SINGLE n 1.516 0.0101 1.516 0.0101 +QO1 C07 C08 SINGLE n 1.516 0.0100 1.516 0.0100 +QO1 C07 O11 SINGLE n 1.426 0.0110 1.426 0.0110 +QO1 C08 C09 SINGLE n 1.522 0.0100 1.522 0.0100 +QO1 C09 C10 SINGLE n 1.521 0.0100 1.521 0.0100 +QO1 C10 C11 SINGLE n 1.565 0.0100 1.565 0.0100 +QO1 C11 C12 SINGLE n 1.500 0.0100 1.500 0.0100 +QO1 C11 N01 SINGLE n 1.487 0.0100 1.487 0.0100 +QO1 C12 C13 DOUBLE y 1.385 0.0100 1.385 0.0100 +QO1 C12 C15 SINGLE y 1.385 0.0100 1.385 0.0100 +QO1 C13 C14 SINGLE y 1.383 0.0100 1.383 0.0100 +QO1 C14 C17 DOUBLE y 1.384 0.0100 1.384 0.0100 +QO1 C15 C16 DOUBLE y 1.383 0.0100 1.383 0.0100 +QO1 C16 C17 SINGLE y 1.384 0.0100 1.384 0.0100 +QO1 C17 O01 SINGLE n 1.384 0.0118 1.384 0.0118 +QO1 C18 C19 SINGLE n 1.520 0.0100 1.520 0.0100 +QO1 C18 O01 SINGLE n 1.414 0.0158 1.414 0.0158 +QO1 C18 O05 SINGLE n 1.416 0.0120 1.416 0.0120 +QO1 C19 C20 SINGLE n 1.518 0.0123 1.518 0.0123 +QO1 C19 O04 SINGLE n 1.425 0.0136 1.425 0.0136 +QO1 C20 C21 SINGLE n 1.530 0.0100 1.530 0.0100 +QO1 C20 O03 SINGLE n 1.425 0.0100 1.425 0.0100 +QO1 C21 C22 SINGLE n 1.532 0.0100 1.532 0.0100 +QO1 C21 O02 SINGLE n 1.424 0.0161 1.424 0.0161 +QO1 C22 C23 SINGLE n 1.534 0.0114 1.534 0.0114 +QO1 C22 O05 SINGLE n 1.432 0.0100 1.432 0.0100 +QO1 C23 O06 DOUBLE n 1.252 0.0183 1.252 0.0183 +QO1 C23 O07 SINGLE n 1.252 0.0183 1.252 0.0183 +QO1 C24 N01 SINGLE n 1.359 0.0101 1.359 0.0101 +QO1 C24 O10 DOUBLE n 1.218 0.0100 1.218 0.0100 +QO1 C25 C26 DOUBLE y 1.385 0.0100 1.385 0.0100 +QO1 C25 C30 SINGLE y 1.385 0.0100 1.385 0.0100 +QO1 C25 N01 SINGLE n 1.411 0.0100 1.411 0.0100 +QO1 C26 C27 SINGLE y 1.381 0.0100 1.381 0.0100 +QO1 C27 C28 DOUBLE y 1.393 0.0121 1.393 0.0121 +QO1 C28 C29 SINGLE y 1.393 0.0121 1.393 0.0121 +QO1 C28 C31 SINGLE n 1.446 0.0100 1.446 0.0100 +QO1 C29 C30 DOUBLE y 1.381 0.0100 1.381 0.0100 +QO1 C31 C32 TRIPLE n 1.188 0.0100 1.188 0.0100 +QO1 C32 C33 SINGLE n 1.467 0.0100 1.467 0.0100 +QO1 C33 N02 SINGLE n 1.469 0.0153 1.469 0.0153 +QO1 C34 S01 SINGLE n 1.807 0.0200 1.807 0.0200 +QO1 N02 S01 SINGLE n 1.614 0.0200 1.614 0.0200 +QO1 O08 S01 DOUBLE n 1.429 0.0119 1.429 0.0119 +QO1 O09 S01 DOUBLE n 1.429 0.0119 1.429 0.0119 +QO1 C10 C24 SINGLE n 1.509 0.0100 1.509 0.0100 +QO1 C02 H1 SINGLE n 1.085 0.0150 0.941 0.0150 +QO1 C03 H2 SINGLE n 1.085 0.0150 0.944 0.0143 +QO1 C04 H3 SINGLE n 1.085 0.0150 0.941 0.0150 +QO1 C05 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +QO1 C07 H5 SINGLE n 1.092 0.0100 0.986 0.0108 +QO1 C08 H6 SINGLE n 1.092 0.0100 0.968 0.0100 +QO1 C08 H7 SINGLE n 1.092 0.0100 0.968 0.0100 +QO1 C09 H8 SINGLE n 1.092 0.0100 0.981 0.0183 +QO1 C09 H9 SINGLE n 1.092 0.0100 0.981 0.0183 +QO1 C10 H10 SINGLE n 1.092 0.0100 0.976 0.0100 +QO1 C11 H12 SINGLE n 1.092 0.0100 0.977 0.0100 +QO1 C13 H13 SINGLE n 1.085 0.0150 0.939 0.0149 +QO1 C14 H14 SINGLE n 1.085 0.0150 0.942 0.0174 +QO1 C15 H15 SINGLE n 1.085 0.0150 0.939 0.0149 +QO1 C16 H16 SINGLE n 1.085 0.0150 0.942 0.0174 +QO1 C18 H17 SINGLE n 1.092 0.0100 0.993 0.0195 +QO1 C19 H18 SINGLE n 1.092 0.0100 0.990 0.0166 +QO1 C20 H19 SINGLE n 1.092 0.0100 0.999 0.0200 +QO1 C21 H20 SINGLE n 1.092 0.0100 0.988 0.0197 +QO1 C22 H21 SINGLE n 1.092 0.0100 0.990 0.0164 +QO1 C26 H23 SINGLE n 1.085 0.0150 0.938 0.0122 +QO1 C27 H24 SINGLE n 1.085 0.0150 0.944 0.0152 +QO1 C29 H25 SINGLE n 1.085 0.0150 0.944 0.0152 +QO1 C30 H26 SINGLE n 1.085 0.0150 0.938 0.0122 +QO1 C33 H27 SINGLE n 1.092 0.0100 0.982 0.0153 +QO1 C33 H28 SINGLE n 1.092 0.0100 0.982 0.0153 +QO1 C34 H29 SINGLE n 1.092 0.0100 0.970 0.0200 +QO1 C34 H30 SINGLE n 1.092 0.0100 0.970 0.0200 +QO1 C34 H31 SINGLE n 1.092 0.0100 0.970 0.0200 +QO1 N02 H32 SINGLE n 1.018 0.0520 0.874 0.0200 +QO1 O02 H33 SINGLE n 0.972 0.0180 0.840 0.0200 +QO1 O03 H34 SINGLE n 0.972 0.0180 0.840 0.0200 +QO1 O04 H35 SINGLE n 0.972 0.0180 0.840 0.0200 +QO1 O11 H37 SINGLE n 0.972 0.0180 0.853 0.0200 loop_ _chem_comp_angle.comp_id @@ -208,158 +297,158 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QO1 C02 C01 C04 122.932 1.50 -QO1 C02 C01 F01 118.537 1.50 -QO1 C04 C01 F01 118.537 1.50 -QO1 C01 C02 C03 118.199 1.50 -QO1 C01 C02 H1 120.830 1.50 -QO1 C03 C02 H1 120.971 1.50 -QO1 C02 C03 C06 120.996 1.50 -QO1 C02 C03 H2 119.450 1.50 -QO1 C06 C03 H2 119.554 1.50 -QO1 C01 C04 C05 118.199 1.50 -QO1 C01 C04 H3 120.830 1.50 -QO1 C05 C04 H3 120.971 1.50 -QO1 C04 C05 C06 120.996 1.50 -QO1 C04 C05 H4 119.450 1.50 -QO1 C06 C05 H4 119.554 1.50 -QO1 C03 C06 C05 118.673 1.50 -QO1 C03 C06 C07 120.664 1.50 -QO1 C05 C06 C07 120.664 1.50 -QO1 C06 C07 C08 112.655 1.50 -QO1 C06 C07 O11 110.818 1.59 -QO1 C06 C07 H5 108.229 1.50 -QO1 C08 C07 O11 109.362 2.24 -QO1 C08 C07 H5 108.419 1.50 -QO1 O11 C07 H5 108.204 1.50 -QO1 C07 C08 C09 114.339 1.50 -QO1 C07 C08 H6 108.595 1.50 -QO1 C07 C08 H7 108.595 1.50 -QO1 C09 C08 H6 108.599 1.50 -QO1 C09 C08 H7 108.599 1.50 -QO1 H6 C08 H7 107.715 1.50 -QO1 C08 C09 C10 114.267 1.50 -QO1 C08 C09 H8 108.978 1.50 -QO1 C08 C09 H9 108.978 1.50 -QO1 C10 C09 H8 108.691 1.50 -QO1 C10 C09 H9 108.691 1.50 -QO1 H8 C09 H9 107.593 1.50 -QO1 C09 C10 C11 116.215 3.00 -QO1 C09 C10 C24 114.367 3.00 -QO1 C09 C10 H10 110.561 1.50 -QO1 C11 C10 C24 85.967 2.06 -QO1 C11 C10 H10 112.606 2.54 -QO1 C24 C10 H10 110.584 1.50 -QO1 C10 C11 C12 118.083 2.39 -QO1 C10 C11 N01 86.437 1.50 -QO1 C10 C11 H12 112.606 2.54 -QO1 C12 C11 N01 116.045 1.50 -QO1 C12 C11 H12 110.758 1.50 -QO1 N01 C11 H12 112.313 2.68 -QO1 C11 C12 C13 120.863 1.84 -QO1 C11 C12 C15 120.863 1.84 -QO1 C13 C12 C15 118.274 1.50 -QO1 C12 C13 C14 121.098 1.50 -QO1 C12 C13 H13 119.598 1.50 -QO1 C14 C13 H13 119.304 1.50 -QO1 C13 C14 C17 119.579 1.50 -QO1 C13 C14 H14 120.040 1.50 -QO1 C17 C14 H14 120.381 1.50 -QO1 C12 C15 C16 121.098 1.50 -QO1 C12 C15 H15 119.598 1.50 -QO1 C16 C15 H15 119.304 1.50 -QO1 C15 C16 C17 119.579 1.50 -QO1 C15 C16 H16 120.040 1.50 -QO1 C17 C16 H16 120.381 1.50 -QO1 C14 C17 C16 120.372 1.50 -QO1 C14 C17 O01 119.814 3.00 -QO1 C16 C17 O01 119.814 3.00 -QO1 C19 C18 O01 107.183 1.59 -QO1 C19 C18 O05 110.721 1.50 -QO1 C19 C18 H17 110.801 3.00 -QO1 O01 C18 O05 108.706 2.22 -QO1 O01 C18 H17 110.170 1.50 -QO1 O05 C18 H17 109.832 2.64 -QO1 C18 C19 C20 109.210 1.50 -QO1 C18 C19 O04 109.900 1.63 -QO1 C18 C19 H18 109.317 1.50 -QO1 C20 C19 O04 111.053 2.62 -QO1 C20 C19 H18 108.505 1.50 -QO1 O04 C19 H18 108.551 1.50 -QO1 C19 C20 C21 110.687 1.67 -QO1 C19 C20 O03 109.587 2.09 -QO1 C19 C20 H19 108.712 1.50 -QO1 C21 C20 O03 110.243 1.88 -QO1 C21 C20 H19 108.653 1.50 -QO1 O03 C20 H19 108.767 1.50 -QO1 C20 C21 C22 109.795 1.50 -QO1 C20 C21 O02 110.101 1.97 -QO1 C20 C21 H20 109.032 1.50 -QO1 C22 C21 O02 109.410 1.87 -QO1 C22 C21 H20 110.070 1.50 -QO1 O02 C21 H20 109.194 1.50 -QO1 C21 C22 C23 111.056 2.52 -QO1 C21 C22 O05 109.645 1.79 -QO1 C21 C22 H21 109.094 1.50 -QO1 C23 C22 O05 107.807 2.54 -QO1 C23 C22 H21 107.668 1.59 -QO1 O05 C22 H21 108.284 2.17 -QO1 C22 C23 O06 119.643 2.54 -QO1 C22 C23 O07 119.643 2.54 -QO1 O06 C23 O07 120.713 1.50 -QO1 N01 C24 O10 132.660 1.50 -QO1 N01 C24 C10 92.220 1.50 -QO1 O10 C24 C10 135.133 1.50 -QO1 C26 C25 C30 119.821 1.50 -QO1 C26 C25 N01 120.090 1.50 -QO1 C30 C25 N01 120.090 1.50 -QO1 C25 C26 C27 120.491 1.50 -QO1 C25 C26 H23 119.716 1.50 -QO1 C27 C26 H23 119.793 1.50 -QO1 C26 C27 C28 120.336 1.50 -QO1 C26 C27 H24 119.649 1.50 -QO1 C28 C27 H24 120.014 1.50 -QO1 C27 C28 C29 118.523 1.50 -QO1 C27 C28 C31 120.738 1.50 -QO1 C29 C28 C31 120.738 1.50 -QO1 C28 C29 C30 120.336 1.50 -QO1 C28 C29 H25 120.014 1.50 -QO1 C30 C29 H25 119.649 1.50 -QO1 C25 C30 C29 120.491 1.50 -QO1 C25 C30 H26 119.716 1.50 -QO1 C29 C30 H26 119.793 1.50 -QO1 C28 C31 C32 177.148 2.11 +QO1 C02 C01 C04 122.891 1.50 +QO1 C02 C01 F01 118.555 1.50 +QO1 C04 C01 F01 118.555 1.50 +QO1 C01 C02 C03 118.219 1.50 +QO1 C01 C02 H1 120.829 1.50 +QO1 C03 C02 H1 120.952 1.50 +QO1 C02 C03 C06 121.008 1.78 +QO1 C02 C03 H2 119.429 1.50 +QO1 C06 C03 H2 119.563 1.50 +QO1 C01 C04 C05 118.219 1.50 +QO1 C01 C04 H3 120.829 1.50 +QO1 C05 C04 H3 120.952 1.50 +QO1 C04 C05 C06 121.008 1.78 +QO1 C04 C05 H4 119.429 1.50 +QO1 C06 C05 H4 119.563 1.50 +QO1 C03 C06 C05 118.656 1.50 +QO1 C03 C06 C07 120.672 2.67 +QO1 C05 C06 C07 120.672 2.67 +QO1 C06 C07 C08 113.782 2.23 +QO1 C06 C07 O11 111.422 3.00 +QO1 C06 C07 H5 108.197 3.00 +QO1 C08 C07 O11 109.502 1.50 +QO1 C08 C07 H5 107.756 1.50 +QO1 O11 C07 H5 108.006 3.00 +QO1 C07 C08 C09 113.135 1.50 +QO1 C07 C08 H6 109.045 1.50 +QO1 C07 C08 H7 109.045 1.50 +QO1 C09 C08 H6 108.676 1.50 +QO1 C09 C08 H7 108.676 1.50 +QO1 H6 C08 H7 108.140 1.50 +QO1 C08 C09 C10 113.056 1.50 +QO1 C08 C09 H8 108.918 1.50 +QO1 C08 C09 H9 108.918 1.50 +QO1 C10 C09 H8 108.870 1.50 +QO1 C10 C09 H9 108.870 1.50 +QO1 H8 C09 H9 107.784 1.50 +QO1 C09 C10 C11 119.941 1.71 +QO1 C09 C10 C24 116.172 1.50 +QO1 C09 C10 H10 110.101 3.00 +QO1 C11 C10 C24 85.490 1.50 +QO1 C11 C10 H10 110.954 1.50 +QO1 C24 C10 H10 112.163 3.00 +QO1 C10 C11 C12 118.295 1.50 +QO1 C10 C11 N01 86.346 1.50 +QO1 C10 C11 H12 112.933 3.00 +QO1 C12 C11 N01 116.736 1.78 +QO1 C12 C11 H12 110.127 3.00 +QO1 N01 C11 H12 110.798 1.50 +QO1 C11 C12 C13 120.891 3.00 +QO1 C11 C12 C15 120.891 3.00 +QO1 C13 C12 C15 118.218 1.50 +QO1 C12 C13 C14 121.074 1.50 +QO1 C12 C13 H13 119.571 1.50 +QO1 C14 C13 H13 119.355 1.50 +QO1 C13 C14 C17 119.596 1.50 +QO1 C13 C14 H14 120.016 1.50 +QO1 C17 C14 H14 120.388 1.50 +QO1 C12 C15 C16 121.074 1.50 +QO1 C12 C15 H15 119.571 1.50 +QO1 C16 C15 H15 119.355 1.50 +QO1 C15 C16 C17 119.596 1.50 +QO1 C15 C16 H16 120.016 1.50 +QO1 C17 C16 H16 120.388 1.50 +QO1 C14 C17 C16 120.443 1.50 +QO1 C14 C17 O01 119.779 3.00 +QO1 C16 C17 O01 119.779 3.00 +QO1 C19 C18 O01 107.095 1.68 +QO1 C19 C18 O05 110.612 2.50 +QO1 C19 C18 H17 110.448 3.00 +QO1 O01 C18 O05 108.976 3.00 +QO1 O01 C18 H17 110.021 1.50 +QO1 O05 C18 H17 109.940 3.00 +QO1 C18 C19 C20 109.399 1.69 +QO1 C18 C19 O04 109.246 3.00 +QO1 C18 C19 H18 109.224 1.56 +QO1 C20 C19 O04 110.812 3.00 +QO1 C20 C19 H18 108.744 1.66 +QO1 O04 C19 H18 108.790 1.81 +QO1 C19 C20 C21 110.841 2.58 +QO1 C19 C20 O03 109.589 3.00 +QO1 C19 C20 H19 108.640 1.50 +QO1 C21 C20 O03 110.389 3.00 +QO1 C21 C20 H19 108.537 1.50 +QO1 O03 C20 H19 108.720 1.50 +QO1 C20 C21 C22 108.596 1.50 +QO1 C20 C21 O02 110.004 3.00 +QO1 C20 C21 H20 109.132 1.52 +QO1 C22 C21 O02 110.058 3.00 +QO1 C22 C21 H20 107.954 3.00 +QO1 O02 C21 H20 109.149 2.76 +QO1 C21 C22 C23 111.622 1.50 +QO1 C21 C22 O05 109.741 3.00 +QO1 C21 C22 H21 109.544 1.77 +QO1 C23 C22 O05 108.126 1.77 +QO1 C23 C22 H21 108.343 3.00 +QO1 O05 C22 H21 110.131 2.53 +QO1 C22 C23 O06 117.015 3.00 +QO1 C22 C23 O07 117.005 3.00 +QO1 O06 C23 O07 125.960 1.50 +QO1 N01 C24 O10 131.269 1.50 +QO1 N01 C24 C10 93.478 1.50 +QO1 O10 C24 C10 135.252 1.50 +QO1 C26 C25 C30 119.826 1.50 +QO1 C26 C25 N01 120.087 1.50 +QO1 C30 C25 N01 120.087 1.50 +QO1 C25 C26 C27 120.415 1.50 +QO1 C25 C26 H23 119.779 1.50 +QO1 C27 C26 H23 119.806 1.50 +QO1 C26 C27 C28 120.356 1.50 +QO1 C26 C27 H24 119.561 1.50 +QO1 C28 C27 H24 120.083 1.50 +QO1 C27 C28 C29 118.632 1.50 +QO1 C27 C28 C31 120.684 1.50 +QO1 C29 C28 C31 120.684 1.50 +QO1 C28 C29 C30 120.356 1.50 +QO1 C28 C29 H25 120.083 1.50 +QO1 C30 C29 H25 119.561 1.50 +QO1 C25 C30 C29 120.415 1.50 +QO1 C25 C30 H26 119.779 1.50 +QO1 C29 C30 H26 119.806 1.50 +QO1 C28 C31 C32 180.000 3.00 QO1 C31 C32 C33 180.000 3.00 -QO1 C32 C33 N02 111.850 1.90 -QO1 C32 C33 H27 109.370 1.50 -QO1 C32 C33 H28 109.370 1.50 -QO1 N02 C33 H27 109.140 1.50 -QO1 N02 C33 H28 109.140 1.50 -QO1 H27 C33 H28 107.890 1.50 -QO1 S01 C34 H29 109.353 1.50 -QO1 S01 C34 H30 109.353 1.50 -QO1 S01 C34 H31 109.353 1.50 -QO1 H29 C34 H30 109.614 1.50 -QO1 H29 C34 H31 109.614 1.50 -QO1 H30 C34 H31 109.614 1.50 -QO1 C11 N01 C24 95.899 1.50 -QO1 C11 N01 C25 130.687 1.50 -QO1 C24 N01 C25 133.413 1.50 -QO1 C33 N02 S01 118.416 2.52 -QO1 C33 N02 H32 111.861 3.00 -QO1 S01 N02 H32 110.455 1.50 -QO1 C17 O01 C18 117.683 1.50 -QO1 C21 O02 H33 109.564 3.00 -QO1 C20 O03 H34 108.895 2.41 -QO1 C19 O04 H35 109.126 2.06 -QO1 C18 O05 C22 113.027 1.98 -QO1 C07 O11 H37 109.019 2.03 -QO1 C34 S01 N02 107.597 1.50 -QO1 C34 S01 O08 107.962 1.50 -QO1 C34 S01 O09 107.962 1.50 -QO1 N02 S01 O08 107.132 1.50 -QO1 N02 S01 O09 107.132 1.50 -QO1 O08 S01 O09 118.941 1.50 +QO1 C32 C33 N02 112.422 3.00 +QO1 C32 C33 H27 109.212 1.50 +QO1 C32 C33 H28 109.212 1.50 +QO1 N02 C33 H27 109.059 1.56 +QO1 N02 C33 H28 109.059 1.56 +QO1 H27 C33 H28 107.516 3.00 +QO1 S01 C34 H29 109.493 1.50 +QO1 S01 C34 H30 109.493 1.50 +QO1 S01 C34 H31 109.493 1.50 +QO1 H29 C34 H30 109.622 1.50 +QO1 H29 C34 H31 109.622 1.50 +QO1 H30 C34 H31 109.622 1.50 +QO1 C11 N01 C24 94.915 1.50 +QO1 C11 N01 C25 131.831 1.50 +QO1 C24 N01 C25 133.253 1.50 +QO1 C33 N02 S01 119.041 3.00 +QO1 C33 N02 H32 111.478 3.00 +QO1 S01 N02 H32 110.047 3.00 +QO1 C17 O01 C18 117.796 1.50 +QO1 C21 O02 H33 109.495 3.00 +QO1 C20 O03 H34 109.046 3.00 +QO1 C19 O04 H35 109.250 3.00 +QO1 C18 O05 C22 112.370 3.00 +QO1 C07 O11 H37 109.351 3.00 +QO1 C34 S01 N02 107.687 1.50 +QO1 C34 S01 O08 108.311 1.50 +QO1 C34 S01 O09 108.311 1.50 +QO1 N02 S01 O08 107.193 1.50 +QO1 N02 S01 O09 107.193 1.50 +QO1 O08 S01 O09 119.111 1.50 loop_ _chem_comp_tor.comp_id @@ -371,202 +460,196 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QO1 nu0 C22 O05 C18 C19 -65.880 10.0 3 -QO1 nu1 O05 C18 C19 C20 58.384 10.0 3 -QO1 nu2 C18 C19 C20 C21 -51.167 10.0 3 -QO1 nu3 C19 C20 C21 C22 50.453 10.0 3 -QO1 nu4 C20 C21 C22 O05 -57.212 10.0 3 -QO1 nu5 C21 C22 O05 C18 65.367 10.0 3 -QO1 const_sp2_sp2_1 C04 C01 C02 C03 0.000 5.0 2 -QO1 const_sp2_sp2_2 C04 C01 C02 H1 180.000 5.0 2 -QO1 const_sp2_sp2_3 F01 C01 C02 C03 180.000 5.0 2 -QO1 const_sp2_sp2_4 F01 C01 C02 H1 0.000 5.0 2 -QO1 const_sp2_sp2_5 C01 C02 C03 C06 0.000 5.0 2 -QO1 const_sp2_sp2_6 C01 C02 C03 H2 180.000 5.0 2 -QO1 const_sp2_sp2_7 H1 C02 C03 C06 180.000 5.0 2 -QO1 const_sp2_sp2_8 H1 C02 C03 H2 0.000 5.0 2 -QO1 const_sp2_sp2_9 C02 C03 C06 C05 0.000 5.0 2 -QO1 const_10 C02 C03 C06 C07 180.000 10.0 2 -QO1 const_11 H2 C03 C06 C05 180.000 10.0 2 -QO1 const_12 H2 C03 C06 C07 0.000 10.0 2 -QO1 const_13 C04 C05 C06 C03 0.000 10.0 2 -QO1 const_14 C04 C05 C06 C07 180.000 10.0 2 -QO1 const_15 H4 C05 C06 C03 180.000 10.0 2 -QO1 const_16 H4 C05 C06 C07 0.000 10.0 2 -QO1 const_17 C01 C04 C05 C06 0.000 10.0 2 -QO1 const_18 C01 C04 C05 H4 180.000 10.0 2 -QO1 const_19 H3 C04 C05 C06 180.000 10.0 2 -QO1 const_20 H3 C04 C05 H4 0.000 10.0 2 -QO1 sp3_sp3_1 C24 C10 C11 N01 60.000 10.0 3 -QO1 sp3_sp3_2 C24 C10 C11 C12 180.000 10.0 3 -QO1 sp3_sp3_3 C24 C10 C11 H12 -60.000 10.0 3 -QO1 sp3_sp3_4 C09 C10 C11 N01 -60.000 10.0 3 -QO1 sp3_sp3_5 C09 C10 C11 C12 60.000 10.0 3 -QO1 sp3_sp3_6 C09 C10 C11 H12 180.000 10.0 3 -QO1 sp3_sp3_7 H10 C10 C11 N01 180.000 10.0 3 -QO1 sp3_sp3_8 H10 C10 C11 C12 -60.000 10.0 3 -QO1 sp3_sp3_9 H10 C10 C11 H12 60.000 10.0 3 -QO1 sp2_sp3_1 C24 N01 C11 C10 0.000 10.0 6 -QO1 sp2_sp3_2 C24 N01 C11 C12 120.000 10.0 6 -QO1 sp2_sp3_3 C24 N01 C11 H12 -120.000 10.0 6 -QO1 sp2_sp3_4 C25 N01 C11 C10 180.000 10.0 6 -QO1 sp2_sp3_5 C25 N01 C11 C12 -60.000 10.0 6 -QO1 sp2_sp3_6 C25 N01 C11 H12 60.000 10.0 6 -QO1 sp2_sp2_1 C10 C24 N01 C11 0.000 5.0 2 -QO1 sp2_sp2_2 C10 C24 N01 C25 180.000 5.0 2 -QO1 sp2_sp2_3 O10 C24 N01 C11 180.000 5.0 2 -QO1 sp2_sp2_4 O10 C24 N01 C25 0.000 5.0 2 -QO1 const_21 C15 C12 C13 C14 0.000 10.0 2 -QO1 const_22 C15 C12 C13 H13 180.000 10.0 2 -QO1 const_23 C11 C12 C13 C14 180.000 10.0 2 -QO1 const_24 C11 C12 C13 H13 0.000 10.0 2 -QO1 const_25 C12 C13 C14 C17 0.000 10.0 2 -QO1 const_26 C12 C13 C14 H14 180.000 10.0 2 -QO1 const_27 H13 C13 C14 C17 180.000 10.0 2 -QO1 const_28 H13 C13 C14 H14 0.000 10.0 2 -QO1 const_29 C13 C14 C17 C16 0.000 10.0 2 -QO1 const_30 C13 C14 C17 O01 180.000 10.0 2 -QO1 const_31 H14 C14 C17 C16 180.000 10.0 2 -QO1 const_32 H14 C14 C17 O01 0.000 10.0 2 -QO1 const_33 C15 C16 C17 C14 0.000 10.0 2 -QO1 const_34 C15 C16 C17 O01 180.000 10.0 2 -QO1 const_35 H16 C16 C17 C14 180.000 10.0 2 -QO1 const_36 H16 C16 C17 O01 0.000 10.0 2 -QO1 const_37 C12 C15 C16 C17 0.000 10.0 2 -QO1 const_38 C12 C15 C16 H16 180.000 10.0 2 -QO1 const_39 H15 C15 C16 C17 180.000 10.0 2 -QO1 const_40 H15 C15 C16 H16 0.000 10.0 2 -QO1 const_41 C30 C25 C26 C27 0.000 10.0 2 -QO1 const_42 C30 C25 C26 H23 180.000 10.0 2 -QO1 const_43 N01 C25 C26 C27 180.000 10.0 2 -QO1 const_44 N01 C25 C26 H23 0.000 10.0 2 -QO1 const_45 C25 C26 C27 C28 0.000 10.0 2 -QO1 const_46 C25 C26 C27 H24 180.000 10.0 2 -QO1 const_47 H23 C26 C27 C28 180.000 10.0 2 -QO1 const_48 H23 C26 C27 H24 0.000 10.0 2 -QO1 const_49 C26 C27 C28 C29 0.000 10.0 2 -QO1 const_50 C26 C27 C28 C31 180.000 10.0 2 -QO1 const_51 H24 C27 C28 C29 180.000 10.0 2 -QO1 const_52 H24 C27 C28 C31 0.000 10.0 2 -QO1 const_53 C27 C28 C29 C30 0.000 10.0 2 -QO1 const_54 C27 C28 C29 H25 180.000 10.0 2 -QO1 const_55 C31 C28 C29 C30 180.000 10.0 2 -QO1 const_56 C31 C28 C29 H25 0.000 10.0 2 -QO1 const_57 C28 C29 C30 C25 0.000 10.0 2 -QO1 const_58 C28 C29 C30 H26 180.000 10.0 2 -QO1 const_59 H25 C29 C30 C25 180.000 10.0 2 -QO1 const_60 H25 C29 C30 H26 0.000 10.0 2 -QO1 const_61 C02 C01 C04 C05 0.000 10.0 2 -QO1 const_62 C02 C01 C04 H3 180.000 10.0 2 -QO1 const_63 F01 C01 C04 C05 180.000 10.0 2 -QO1 const_64 F01 C01 C04 H3 0.000 10.0 2 -QO1 sp2_sp3_7 C03 C06 C07 C08 150.000 10.0 6 -QO1 sp2_sp3_8 C03 C06 C07 O11 -90.000 10.0 6 -QO1 sp2_sp3_9 C03 C06 C07 H5 30.000 10.0 6 -QO1 sp2_sp3_10 C05 C06 C07 C08 -30.000 10.0 6 -QO1 sp2_sp3_11 C05 C06 C07 O11 90.000 10.0 6 -QO1 sp2_sp3_12 C05 C06 C07 H5 -150.000 10.0 6 -QO1 sp3_sp3_49 C06 C07 C08 C09 180.000 10.0 3 -QO1 sp3_sp3_50 C06 C07 C08 H6 -60.000 10.0 3 -QO1 sp3_sp3_51 C06 C07 C08 H7 60.000 10.0 3 -QO1 sp3_sp3_52 O11 C07 C08 C09 60.000 10.0 3 -QO1 sp3_sp3_53 O11 C07 C08 H6 180.000 10.0 3 -QO1 sp3_sp3_54 O11 C07 C08 H7 -60.000 10.0 3 -QO1 sp3_sp3_55 H5 C07 C08 C09 -60.000 10.0 3 -QO1 sp3_sp3_56 H5 C07 C08 H6 60.000 10.0 3 -QO1 sp3_sp3_57 H5 C07 C08 H7 180.000 10.0 3 -QO1 sp3_sp3_58 C06 C07 O11 H37 180.000 10.0 3 -QO1 sp3_sp3_59 C08 C07 O11 H37 60.000 10.0 3 -QO1 sp3_sp3_60 H5 C07 O11 H37 -60.000 10.0 3 -QO1 sp3_sp3_61 C07 C08 C09 C10 180.000 10.0 3 -QO1 sp3_sp3_62 C07 C08 C09 H8 -60.000 10.0 3 -QO1 sp3_sp3_63 C07 C08 C09 H9 60.000 10.0 3 -QO1 sp3_sp3_64 H6 C08 C09 C10 60.000 10.0 3 -QO1 sp3_sp3_65 H6 C08 C09 H8 180.000 10.0 3 -QO1 sp3_sp3_66 H6 C08 C09 H9 -60.000 10.0 3 -QO1 sp3_sp3_67 H7 C08 C09 C10 -60.000 10.0 3 -QO1 sp3_sp3_68 H7 C08 C09 H8 60.000 10.0 3 -QO1 sp3_sp3_69 H7 C08 C09 H9 180.000 10.0 3 -QO1 sp3_sp3_70 C08 C09 C10 C11 180.000 10.0 3 -QO1 sp3_sp3_71 C08 C09 C10 C24 -60.000 10.0 3 -QO1 sp3_sp3_72 C08 C09 C10 H10 60.000 10.0 3 -QO1 sp3_sp3_73 H8 C09 C10 C11 60.000 10.0 3 -QO1 sp3_sp3_74 H8 C09 C10 C24 180.000 10.0 3 -QO1 sp3_sp3_75 H8 C09 C10 H10 -60.000 10.0 3 -QO1 sp3_sp3_76 H9 C09 C10 C11 -60.000 10.0 3 -QO1 sp3_sp3_77 H9 C09 C10 C24 60.000 10.0 3 -QO1 sp3_sp3_78 H9 C09 C10 H10 180.000 10.0 3 -QO1 sp2_sp3_13 C13 C12 C11 C10 150.000 10.0 6 -QO1 sp2_sp3_14 C13 C12 C11 N01 -90.000 10.0 6 -QO1 sp2_sp3_15 C13 C12 C11 H12 30.000 10.0 6 -QO1 sp2_sp3_16 C15 C12 C11 C10 -30.000 10.0 6 -QO1 sp2_sp3_17 C15 C12 C11 N01 90.000 10.0 6 -QO1 sp2_sp3_18 C15 C12 C11 H12 -150.000 10.0 6 -QO1 const_65 C13 C12 C15 C16 0.000 10.0 2 -QO1 const_66 C13 C12 C15 H15 180.000 10.0 2 -QO1 const_67 C11 C12 C15 C16 180.000 10.0 2 -QO1 const_68 C11 C12 C15 H15 0.000 10.0 2 -QO1 sp2_sp2_5 C14 C17 O01 C18 180.000 5.0 2 -QO1 sp2_sp2_6 C16 C17 O01 C18 0.000 5.0 2 -QO1 sp3_sp3_79 C19 C18 O01 C17 180.000 10.0 3 -QO1 sp3_sp3_80 O05 C18 O01 C17 -60.000 10.0 3 -QO1 sp3_sp3_81 H17 C18 O01 C17 60.000 10.0 3 -QO1 sp3_sp3_85 C18 C19 O04 H35 180.000 10.0 3 -QO1 sp3_sp3_86 C20 C19 O04 H35 60.000 10.0 3 -QO1 sp3_sp3_87 H18 C19 O04 H35 -60.000 10.0 3 -QO1 sp3_sp3_88 C19 C20 O03 H34 180.000 10.0 3 -QO1 sp3_sp3_89 C21 C20 O03 H34 60.000 10.0 3 -QO1 sp3_sp3_90 H19 C20 O03 H34 -60.000 10.0 3 -QO1 sp3_sp3_91 C20 C21 O02 H33 180.000 10.0 3 -QO1 sp3_sp3_92 C22 C21 O02 H33 60.000 10.0 3 -QO1 sp3_sp3_93 H20 C21 O02 H33 -60.000 10.0 3 -QO1 sp2_sp3_19 O06 C23 C22 C21 0.000 10.0 6 -QO1 sp2_sp3_20 O06 C23 C22 O05 120.000 10.0 6 -QO1 sp2_sp3_21 O06 C23 C22 H21 -120.000 10.0 6 -QO1 sp2_sp3_22 O07 C23 C22 C21 180.000 10.0 6 -QO1 sp2_sp3_23 O07 C23 C22 O05 -60.000 10.0 6 -QO1 sp2_sp3_24 O07 C23 C22 H21 60.000 10.0 6 -QO1 const_69 C26 C25 C30 C29 0.000 10.0 2 -QO1 const_70 C26 C25 C30 H26 180.000 10.0 2 -QO1 const_71 N01 C25 C30 C29 180.000 10.0 2 -QO1 const_72 N01 C25 C30 H26 0.000 10.0 2 -QO1 sp2_sp2_7 C26 C25 N01 C11 180.000 5.0 2 -QO1 sp2_sp2_8 C26 C25 N01 C24 0.000 5.0 2 -QO1 sp2_sp2_9 C30 C25 N01 C11 0.000 5.0 2 -QO1 sp2_sp2_10 C30 C25 N01 C24 180.000 5.0 2 -QO1 other_tor_1 C32 C31 C28 C27 90.000 10.0 1 -QO1 other_tor_2 C32 C31 C28 C29 -90.000 10.0 1 -QO1 other_tor_3 C28 C31 C32 C33 180.000 10.0 1 -QO1 sp3_sp3_94 C31 C32 C33 N02 180.000 10.0 3 -QO1 sp3_sp3_95 C31 C32 C33 H27 -60.000 10.0 3 -QO1 sp3_sp3_96 C31 C32 C33 H28 60.000 10.0 3 -QO1 sp3_sp3_97 C32 C33 N02 S01 180.000 10.0 3 -QO1 sp3_sp3_98 C32 C33 N02 H32 -60.000 10.0 3 -QO1 sp3_sp3_99 H27 C33 N02 S01 60.000 10.0 3 -QO1 sp3_sp3_100 H27 C33 N02 H32 180.000 10.0 3 -QO1 sp3_sp3_101 H28 C33 N02 S01 -60.000 10.0 3 -QO1 sp3_sp3_102 H28 C33 N02 H32 60.000 10.0 3 -QO1 sp3_sp3_103 H29 C34 S01 O08 180.000 10.0 3 -QO1 sp3_sp3_104 H29 C34 S01 O09 -60.000 10.0 3 -QO1 sp3_sp3_105 H29 C34 S01 N02 60.000 10.0 3 -QO1 sp3_sp3_106 H30 C34 S01 O08 60.000 10.0 3 -QO1 sp3_sp3_107 H30 C34 S01 O09 180.000 10.0 3 -QO1 sp3_sp3_108 H30 C34 S01 N02 -60.000 10.0 3 -QO1 sp3_sp3_109 H31 C34 S01 O08 -60.000 10.0 3 -QO1 sp3_sp3_110 H31 C34 S01 O09 60.000 10.0 3 -QO1 sp3_sp3_111 H31 C34 S01 N02 180.000 10.0 3 -QO1 sp3_sp3_112 H32 N02 S01 O09 180.000 10.0 3 -QO1 sp3_sp3_113 H32 N02 S01 O08 -60.000 10.0 3 -QO1 sp3_sp3_114 H32 N02 S01 C34 60.000 10.0 3 -QO1 sp3_sp3_115 C33 N02 S01 O09 60.000 10.0 3 -QO1 sp3_sp3_116 C33 N02 S01 O08 180.000 10.0 3 -QO1 sp3_sp3_117 C33 N02 S01 C34 -60.000 10.0 3 -QO1 sp2_sp3_25 N01 C24 C10 C11 0.000 10.0 6 -QO1 sp2_sp3_26 N01 C24 C10 C09 120.000 10.0 6 -QO1 sp2_sp3_27 N01 C24 C10 H10 -120.000 10.0 6 -QO1 sp2_sp3_28 O10 C24 C10 C11 180.000 10.0 6 -QO1 sp2_sp3_29 O10 C24 C10 C09 -60.000 10.0 6 -QO1 sp2_sp3_30 O10 C24 C10 H10 60.000 10.0 6 +QO1 nu0 C22 O05 C18 C19 -65.936 10.0 3 +QO1 nu1 O05 C18 C19 C20 58.455 10.0 3 +QO1 nu2 C18 C19 C20 C21 -51.141 10.0 3 +QO1 nu3 C19 C20 C21 C22 50.340 10.0 3 +QO1 nu4 C20 C21 C22 O05 -57.049 10.0 3 +QO1 nu5 C21 C22 O05 C18 65.297 10.0 3 +QO1 const_0 C04 C01 C02 C03 0.000 0.0 1 +QO1 const_1 C04 C01 C02 H1 180.000 0.0 1 +QO1 const_2 F01 C01 C02 C03 180.000 0.0 1 +QO1 const_3 F01 C01 C02 H1 0.000 0.0 1 +QO1 const_4 C01 C02 C03 C06 0.000 0.0 1 +QO1 const_5 C01 C02 C03 H2 180.000 0.0 1 +QO1 const_6 H1 C02 C03 C06 180.000 0.0 1 +QO1 const_7 H1 C02 C03 H2 0.000 0.0 1 +QO1 const_8 C02 C03 C06 C05 0.000 0.0 1 +QO1 const_9 C02 C03 C06 C07 180.000 0.0 1 +QO1 const_10 H2 C03 C06 C05 180.000 0.0 1 +QO1 const_11 H2 C03 C06 C07 0.000 0.0 1 +QO1 const_12 C04 C05 C06 C03 0.000 0.0 1 +QO1 const_13 C04 C05 C06 C07 180.000 0.0 1 +QO1 const_14 H4 C05 C06 C03 180.000 0.0 1 +QO1 const_15 H4 C05 C06 C07 0.000 0.0 1 +QO1 const_16 C01 C04 C05 C06 0.000 0.0 1 +QO1 const_17 C01 C04 C05 H4 180.000 0.0 1 +QO1 const_18 H3 C04 C05 C06 180.000 0.0 1 +QO1 const_19 H3 C04 C05 H4 0.000 0.0 1 +QO1 sp3_sp3_1 C24 C10 C11 N01 60.000 10.0 3 +QO1 sp3_sp3_2 C24 C10 C11 C12 180.000 10.0 3 +QO1 sp3_sp3_3 C24 C10 C11 H12 -60.000 10.0 3 +QO1 sp3_sp3_4 C09 C10 C11 N01 -60.000 10.0 3 +QO1 sp3_sp3_5 C09 C10 C11 C12 60.000 10.0 3 +QO1 sp3_sp3_6 C09 C10 C11 H12 180.000 10.0 3 +QO1 sp3_sp3_7 H10 C10 C11 N01 180.000 10.0 3 +QO1 sp3_sp3_8 H10 C10 C11 C12 -60.000 10.0 3 +QO1 sp3_sp3_9 H10 C10 C11 H12 60.000 10.0 3 +QO1 sp2_sp3_1 C24 N01 C11 C10 0.000 20.0 6 +QO1 sp2_sp3_2 C24 N01 C11 C12 120.000 20.0 6 +QO1 sp2_sp3_3 C24 N01 C11 H12 -120.000 20.0 6 +QO1 sp2_sp3_4 C25 N01 C11 C10 180.000 20.0 6 +QO1 sp2_sp3_5 C25 N01 C11 C12 -60.000 20.0 6 +QO1 sp2_sp3_6 C25 N01 C11 H12 60.000 20.0 6 +QO1 sp2_sp2_1 C10 C24 N01 C11 0.000 5.0 1 +QO1 sp2_sp2_2 C10 C24 N01 C25 180.000 5.0 1 +QO1 sp2_sp2_3 O10 C24 N01 C11 180.000 5.0 1 +QO1 sp2_sp2_4 O10 C24 N01 C25 0.000 5.0 1 +QO1 const_20 C15 C12 C13 C14 0.000 0.0 1 +QO1 const_21 C15 C12 C13 H13 180.000 0.0 1 +QO1 const_22 C11 C12 C13 C14 180.000 0.0 1 +QO1 const_23 C11 C12 C13 H13 0.000 0.0 1 +QO1 const_24 C12 C13 C14 C17 0.000 0.0 1 +QO1 const_25 C12 C13 C14 H14 180.000 0.0 1 +QO1 const_26 H13 C13 C14 C17 180.000 0.0 1 +QO1 const_27 H13 C13 C14 H14 0.000 0.0 1 +QO1 const_28 C13 C14 C17 C16 0.000 0.0 1 +QO1 const_29 C13 C14 C17 O01 180.000 0.0 1 +QO1 const_30 H14 C14 C17 C16 180.000 0.0 1 +QO1 const_31 H14 C14 C17 O01 0.000 0.0 1 +QO1 const_32 C15 C16 C17 C14 0.000 0.0 1 +QO1 const_33 C15 C16 C17 O01 180.000 0.0 1 +QO1 const_34 H16 C16 C17 C14 180.000 0.0 1 +QO1 const_35 H16 C16 C17 O01 0.000 0.0 1 +QO1 const_36 C12 C15 C16 C17 0.000 0.0 1 +QO1 const_37 C12 C15 C16 H16 180.000 0.0 1 +QO1 const_38 H15 C15 C16 C17 180.000 0.0 1 +QO1 const_39 H15 C15 C16 H16 0.000 0.0 1 +QO1 const_40 C30 C25 C26 C27 0.000 0.0 1 +QO1 const_41 C30 C25 C26 H23 180.000 0.0 1 +QO1 const_42 N01 C25 C26 C27 180.000 0.0 1 +QO1 const_43 N01 C25 C26 H23 0.000 0.0 1 +QO1 const_44 C25 C26 C27 C28 0.000 0.0 1 +QO1 const_45 C25 C26 C27 H24 180.000 0.0 1 +QO1 const_46 H23 C26 C27 C28 180.000 0.0 1 +QO1 const_47 H23 C26 C27 H24 0.000 0.0 1 +QO1 const_48 C26 C27 C28 C29 0.000 0.0 1 +QO1 const_49 C26 C27 C28 C31 180.000 0.0 1 +QO1 const_50 H24 C27 C28 C29 180.000 0.0 1 +QO1 const_51 H24 C27 C28 C31 0.000 0.0 1 +QO1 const_52 C27 C28 C29 C30 0.000 0.0 1 +QO1 const_53 C27 C28 C29 H25 180.000 0.0 1 +QO1 const_54 C31 C28 C29 C30 180.000 0.0 1 +QO1 const_55 C31 C28 C29 H25 0.000 0.0 1 +QO1 const_56 C28 C29 C30 C25 0.000 0.0 1 +QO1 const_57 C28 C29 C30 H26 180.000 0.0 1 +QO1 const_58 H25 C29 C30 C25 180.000 0.0 1 +QO1 const_59 H25 C29 C30 H26 0.000 0.0 1 +QO1 const_60 C02 C01 C04 C05 0.000 0.0 1 +QO1 const_61 C02 C01 C04 H3 180.000 0.0 1 +QO1 const_62 F01 C01 C04 C05 180.000 0.0 1 +QO1 const_63 F01 C01 C04 H3 0.000 0.0 1 +QO1 sp2_sp3_7 C03 C06 C07 C08 150.000 20.0 6 +QO1 sp2_sp3_8 C03 C06 C07 O11 -90.000 20.0 6 +QO1 sp2_sp3_9 C03 C06 C07 H5 30.000 20.0 6 +QO1 sp2_sp3_10 C05 C06 C07 C08 -30.000 20.0 6 +QO1 sp2_sp3_11 C05 C06 C07 O11 90.000 20.0 6 +QO1 sp2_sp3_12 C05 C06 C07 H5 -150.000 20.0 6 +QO1 sp3_sp3_10 C06 C07 C08 C09 180.000 10.0 3 +QO1 sp3_sp3_11 C06 C07 C08 H6 -60.000 10.0 3 +QO1 sp3_sp3_12 C06 C07 C08 H7 60.000 10.0 3 +QO1 sp3_sp3_13 O11 C07 C08 C09 60.000 10.0 3 +QO1 sp3_sp3_14 O11 C07 C08 H6 180.000 10.0 3 +QO1 sp3_sp3_15 O11 C07 C08 H7 -60.000 10.0 3 +QO1 sp3_sp3_16 H5 C07 C08 C09 -60.000 10.0 3 +QO1 sp3_sp3_17 H5 C07 C08 H6 60.000 10.0 3 +QO1 sp3_sp3_18 H5 C07 C08 H7 180.000 10.0 3 +QO1 sp3_sp3_19 C06 C07 O11 H37 180.000 10.0 3 +QO1 sp3_sp3_20 C08 C07 O11 H37 60.000 10.0 3 +QO1 sp3_sp3_21 H5 C07 O11 H37 -60.000 10.0 3 +QO1 sp3_sp3_22 C07 C08 C09 C10 180.000 10.0 3 +QO1 sp3_sp3_23 C07 C08 C09 H8 -60.000 10.0 3 +QO1 sp3_sp3_24 C07 C08 C09 H9 60.000 10.0 3 +QO1 sp3_sp3_25 H6 C08 C09 C10 60.000 10.0 3 +QO1 sp3_sp3_26 H6 C08 C09 H8 180.000 10.0 3 +QO1 sp3_sp3_27 H6 C08 C09 H9 -60.000 10.0 3 +QO1 sp3_sp3_28 H7 C08 C09 C10 -60.000 10.0 3 +QO1 sp3_sp3_29 H7 C08 C09 H8 60.000 10.0 3 +QO1 sp3_sp3_30 H7 C08 C09 H9 180.000 10.0 3 +QO1 sp3_sp3_31 C08 C09 C10 C11 180.000 10.0 3 +QO1 sp3_sp3_32 C08 C09 C10 C24 -60.000 10.0 3 +QO1 sp3_sp3_33 C08 C09 C10 H10 60.000 10.0 3 +QO1 sp3_sp3_34 H8 C09 C10 C11 60.000 10.0 3 +QO1 sp3_sp3_35 H8 C09 C10 C24 180.000 10.0 3 +QO1 sp3_sp3_36 H8 C09 C10 H10 -60.000 10.0 3 +QO1 sp3_sp3_37 H9 C09 C10 C11 -60.000 10.0 3 +QO1 sp3_sp3_38 H9 C09 C10 C24 60.000 10.0 3 +QO1 sp3_sp3_39 H9 C09 C10 H10 180.000 10.0 3 +QO1 sp2_sp3_13 C13 C12 C11 C10 150.000 20.0 6 +QO1 sp2_sp3_14 C13 C12 C11 N01 -90.000 20.0 6 +QO1 sp2_sp3_15 C13 C12 C11 H12 30.000 20.0 6 +QO1 sp2_sp3_16 C15 C12 C11 C10 -30.000 20.0 6 +QO1 sp2_sp3_17 C15 C12 C11 N01 90.000 20.0 6 +QO1 sp2_sp3_18 C15 C12 C11 H12 -150.000 20.0 6 +QO1 const_64 C13 C12 C15 C16 0.000 0.0 1 +QO1 const_65 C13 C12 C15 H15 180.000 0.0 1 +QO1 const_66 C11 C12 C15 C16 180.000 0.0 1 +QO1 const_67 C11 C12 C15 H15 0.000 0.0 1 +QO1 sp2_sp2_5 C14 C17 O01 C18 180.000 5.0 2 +QO1 sp2_sp2_6 C16 C17 O01 C18 0.000 5.0 2 +QO1 sp2_sp3_19 C19 C18 O01 C17 180.000 20.0 3 +QO1 sp2_sp3_20 O05 C18 O01 C17 -60.000 20.0 3 +QO1 sp2_sp3_21 H17 C18 O01 C17 60.000 20.0 3 +QO1 sp3_sp3_40 C18 C19 O04 H35 180.000 10.0 3 +QO1 sp3_sp3_41 C20 C19 O04 H35 60.000 10.0 3 +QO1 sp3_sp3_42 H18 C19 O04 H35 -60.000 10.0 3 +QO1 sp3_sp3_43 C19 C20 O03 H34 180.000 10.0 3 +QO1 sp3_sp3_44 C21 C20 O03 H34 60.000 10.0 3 +QO1 sp3_sp3_45 H19 C20 O03 H34 -60.000 10.0 3 +QO1 sp3_sp3_46 C20 C21 O02 H33 180.000 10.0 3 +QO1 sp3_sp3_47 C22 C21 O02 H33 60.000 10.0 3 +QO1 sp3_sp3_48 H20 C21 O02 H33 -60.000 10.0 3 +QO1 sp2_sp3_22 O06 C23 C22 C21 0.000 20.0 6 +QO1 sp2_sp3_23 O06 C23 C22 O05 120.000 20.0 6 +QO1 sp2_sp3_24 O06 C23 C22 H21 -120.000 20.0 6 +QO1 sp2_sp3_25 O07 C23 C22 C21 180.000 20.0 6 +QO1 sp2_sp3_26 O07 C23 C22 O05 -60.000 20.0 6 +QO1 sp2_sp3_27 O07 C23 C22 H21 60.000 20.0 6 +QO1 const_68 C26 C25 C30 C29 0.000 0.0 1 +QO1 const_69 C26 C25 C30 H26 180.000 0.0 1 +QO1 const_70 N01 C25 C30 C29 180.000 0.0 1 +QO1 const_71 N01 C25 C30 H26 0.000 0.0 1 +QO1 sp2_sp2_7 C26 C25 N01 C11 180.000 5.0 2 +QO1 sp2_sp2_8 C26 C25 N01 C24 0.000 5.0 2 +QO1 sp2_sp2_9 C30 C25 N01 C11 0.000 5.0 2 +QO1 sp2_sp2_10 C30 C25 N01 C24 180.000 5.0 2 +QO1 sp3_sp3_49 C32 C33 N02 S01 180.000 10.0 3 +QO1 sp3_sp3_50 C32 C33 N02 H32 -60.000 10.0 3 +QO1 sp3_sp3_51 H27 C33 N02 S01 60.000 10.0 3 +QO1 sp3_sp3_52 H27 C33 N02 H32 180.000 10.0 3 +QO1 sp3_sp3_53 H28 C33 N02 S01 -60.000 10.0 3 +QO1 sp3_sp3_54 H28 C33 N02 H32 60.000 10.0 3 +QO1 sp3_sp3_55 H29 C34 S01 O08 180.000 10.0 3 +QO1 sp3_sp3_56 H29 C34 S01 O09 -60.000 10.0 3 +QO1 sp3_sp3_57 H29 C34 S01 N02 60.000 10.0 3 +QO1 sp3_sp3_58 H30 C34 S01 O08 60.000 10.0 3 +QO1 sp3_sp3_59 H30 C34 S01 O09 180.000 10.0 3 +QO1 sp3_sp3_60 H30 C34 S01 N02 -60.000 10.0 3 +QO1 sp3_sp3_61 H31 C34 S01 O08 -60.000 10.0 3 +QO1 sp3_sp3_62 H31 C34 S01 O09 60.000 10.0 3 +QO1 sp3_sp3_63 H31 C34 S01 N02 180.000 10.0 3 +QO1 sp3_sp3_64 H32 N02 S01 O09 180.000 10.0 3 +QO1 sp3_sp3_65 H32 N02 S01 O08 -60.000 10.0 3 +QO1 sp3_sp3_66 H32 N02 S01 C34 60.000 10.0 3 +QO1 sp3_sp3_67 C33 N02 S01 O09 60.000 10.0 3 +QO1 sp3_sp3_68 C33 N02 S01 O08 180.000 10.0 3 +QO1 sp3_sp3_69 C33 N02 S01 C34 -60.000 10.0 3 +QO1 sp2_sp3_28 N01 C24 C10 C11 0.000 20.0 6 +QO1 sp2_sp3_29 N01 C24 C10 C09 120.000 20.0 6 +QO1 sp2_sp3_30 N01 C24 C10 H10 -120.000 20.0 6 +QO1 sp2_sp3_31 O10 C24 C10 C11 180.000 20.0 6 +QO1 sp2_sp3_32 O10 C24 C10 C09 -60.000 20.0 6 +QO1 sp2_sp3_33 O10 C24 C10 H10 60.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -576,15 +659,15 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -QO1 chir_1 C07 O11 C06 C08 positive -QO1 chir_2 C10 C24 C11 C09 negative -QO1 chir_3 C11 N01 C12 C10 positive -QO1 chir_4 C18 O01 O05 C19 positive -QO1 chir_5 C19 O04 C18 C20 negative -QO1 chir_6 C20 O03 C19 C21 positive -QO1 chir_7 C21 O02 C22 C20 positive -QO1 chir_8 C22 O05 C23 C21 positive -QO1 chir_9 S01 O08 O09 N02 both +QO1 chir_1 C07 O11 C06 C08 positive +QO1 chir_2 C10 C24 C11 C09 negative +QO1 chir_3 C11 N01 C12 C10 positive +QO1 chir_4 C18 O01 O05 C19 positive +QO1 chir_5 C19 O04 C18 C20 negative +QO1 chir_6 C20 O03 C19 C21 positive +QO1 chir_7 C21 O02 C22 C20 positive +QO1 chir_8 C22 O05 C23 C21 positive +QO1 chir_9 S01 O08 O09 N02 both QO1 chir_10 N02 S01 C33 H32 both loop_ @@ -600,10 +683,10 @@ QO1 plan-1 C05 0.020 QO1 plan-1 C06 0.020 QO1 plan-1 C07 0.020 QO1 plan-1 F01 0.020 -QO1 plan-1 H1 0.020 -QO1 plan-1 H2 0.020 -QO1 plan-1 H3 0.020 -QO1 plan-1 H4 0.020 +QO1 plan-1 H1 0.020 +QO1 plan-1 H2 0.020 +QO1 plan-1 H3 0.020 +QO1 plan-1 H4 0.020 QO1 plan-2 C11 0.020 QO1 plan-2 C12 0.020 QO1 plan-2 C13 0.020 @@ -641,26 +724,60 @@ QO1 plan-6 C24 0.020 QO1 plan-6 C25 0.020 QO1 plan-6 N01 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QO1 ring-1 C01 YES +QO1 ring-1 C02 YES +QO1 ring-1 C03 YES +QO1 ring-1 C04 YES +QO1 ring-1 C05 YES +QO1 ring-1 C06 YES +QO1 ring-2 C10 NO +QO1 ring-2 C11 NO +QO1 ring-2 C24 NO +QO1 ring-2 N01 NO +QO1 ring-3 C12 YES +QO1 ring-3 C13 YES +QO1 ring-3 C14 YES +QO1 ring-3 C15 YES +QO1 ring-3 C16 YES +QO1 ring-3 C17 YES +QO1 ring-4 C18 NO +QO1 ring-4 C19 NO +QO1 ring-4 C20 NO +QO1 ring-4 C21 NO +QO1 ring-4 C22 NO +QO1 ring-4 O05 NO +QO1 ring-5 C25 YES +QO1 ring-5 C26 YES +QO1 ring-5 C27 YES +QO1 ring-5 C28 YES +QO1 ring-5 C29 YES +QO1 ring-5 C30 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -QO1 SMILES ACDLabs 12.01 c1(ccc(cc1)C(CCC4C(c2ccc(cc2)OC3C(C(C(C(C(=O)O)O3)O)O)O)N(C4=O)c5ccc(cc5)C#CCNS(C)(=O)=O)O)F -QO1 InChI InChI 1.03 InChI=1S/C34H35FN2O11S/c1-49(45,46)36-18-2-3-19-4-12-23(13-5-19)37-27(25(32(37)42)16-17-26(38)20-6-10-22(35)11-7-20)21-8-14-24(15-9-21)47-34-30(41)28(39)29(40)31(48-34)33(43)44/h4-15,25-31,34,36,38-41H,16-18H2,1H3,(H,43,44)/t25-,26+,27-,28+,29+,30-,31+,34-/m1/s1 -QO1 InChIKey InChI 1.03 DWURZHBEXYXPMW-WHTAKPIKSA-N -QO1 SMILES_CANONICAL CACTVS 3.385 C[S](=O)(=O)NCC#Cc1ccc(cc1)N2[C@@H]([C@@H](CC[C@H](O)c3ccc(F)cc3)C2=O)c4ccc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)cc4 -QO1 SMILES CACTVS 3.385 C[S](=O)(=O)NCC#Cc1ccc(cc1)N2[CH]([CH](CC[CH](O)c3ccc(F)cc3)C2=O)c4ccc(O[CH]5O[CH]([CH](O)[CH](O)[CH]5O)C(O)=O)cc4 -QO1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CS(=O)(=O)NCC#Cc1ccc(cc1)N2[C@@H](C(C2=O)CC[C@@H](c3ccc(cc3)F)O)c4ccc(cc4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O -QO1 SMILES "OpenEye OEToolkits" 2.0.7 CS(=O)(=O)NCC#Cc1ccc(cc1)N2C(C(C2=O)CCC(c3ccc(cc3)F)O)c4ccc(cc4)OC5C(C(C(C(O5)C(=O)O)O)O)O +QO1 SMILES ACDLabs 12.01 "c1(ccc(cc1)C(CCC4C(c2ccc(cc2)OC3C(C(C(C(C(=O)O)O3)O)O)O)N(C4=O)c5ccc(cc5)C#CCNS(C)(=O)=O)O)F" +QO1 InChI InChI 1.03 "InChI=1S/C34H35FN2O11S/c1-49(45,46)36-18-2-3-19-4-12-23(13-5-19)37-27(25(32(37)42)16-17-26(38)20-6-10-22(35)11-7-20)21-8-14-24(15-9-21)47-34-30(41)28(39)29(40)31(48-34)33(43)44/h4-15,25-31,34,36,38-41H,16-18H2,1H3,(H,43,44)/t25-,26+,27-,28+,29+,30-,31+,34-/m1/s1" +QO1 InChIKey InChI 1.03 DWURZHBEXYXPMW-WHTAKPIKSA-N +QO1 SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)NCC#Cc1ccc(cc1)N2[C@@H]([C@@H](CC[C@H](O)c3ccc(F)cc3)C2=O)c4ccc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)cc4" +QO1 SMILES CACTVS 3.385 "C[S](=O)(=O)NCC#Cc1ccc(cc1)N2[CH]([CH](CC[CH](O)c3ccc(F)cc3)C2=O)c4ccc(O[CH]5O[CH]([CH](O)[CH](O)[CH]5O)C(O)=O)cc4" +QO1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)NCC#Cc1ccc(cc1)N2[C@@H](C(C2=O)CC[C@@H](c3ccc(cc3)F)O)c4ccc(cc4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O" +QO1 SMILES "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)NCC#Cc1ccc(cc1)N2C(C(C2=O)CCC(c3ccc(cc3)F)O)c4ccc(cc4)OC5C(C(C(C(O5)C(=O)O)O)O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -QO1 acedrg 243 "dictionary generator" -QO1 acedrg_database 11 "data source" -QO1 rdkit 2017.03.2 "Chemoinformatics tool" -QO1 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QO1 acedrg 326 "dictionary generator" +QO1 acedrg_database 12 "data source" +QO1 rdkit 2023.03.3 "Chemoinformatics tool" +QO1 servalcat 0.4.120 'optimization tool' diff --git a/q/QS1.cif b/q/QS1.cif index 349f1ace7..02e3d90cd 100644 --- a/q/QS1.cif +++ b/q/QS1.cif @@ -7,152 +7,218 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -QS1 QS1 (2R)-2-{[(2S)-2-(4-cyanophenyl)propyl]amino}-N-[5-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-2-phenylacetamide NON-POLYMER 60 34 . +QS1 QS1 "(2R)-2-{[(2S)-2-(4-cyanophenyl)propyl]amino}-N-[5-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-2-phenylacetamide" NON-POLYMER 60 34 . data_comp_QS1 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QS1 C4 C CR16 0 32.197 12.232 -19.308 -QS1 C14 C CR16 0 29.250 12.028 -15.629 -QS1 C5 C CR16 0 32.362 13.570 -19.049 -QS1 C6 C CR6 0 33.612 14.058 -18.690 -QS1 C11 C CH1 0 31.955 9.353 -15.937 -QS1 C7 C CSP 0 33.789 15.461 -18.417 -QS1 C8 C CR16 0 34.692 13.189 -18.596 -QS1 C9 C CR16 0 34.512 11.841 -18.861 -QS1 C10 C CH2 0 32.227 9.178 -18.423 -QS1 C12 C CR6 0 31.259 10.706 -15.849 -QS1 C13 C CR16 0 29.879 10.791 -15.707 -QS1 N1 N NSP 0 33.855 16.585 -18.182 -QS1 N2 N NT1 0 32.867 9.310 -17.104 -QS1 C3 C CR6 0 33.264 11.337 -19.225 -QS1 N3 N NH1 0 32.169 8.115 -13.827 -QS1 C1 C CH3 0 32.458 9.622 -20.893 -QS1 C2 C CH1 0 33.067 9.856 -19.511 -QS1 C15 C CR16 0 29.993 13.190 -15.692 -QS1 C16 C CR16 0 31.362 13.120 -15.833 -QS1 C17 C CR16 0 31.993 11.884 -15.912 -QS1 C18 C C 0 32.690 9.078 -14.627 -QS1 C19 C CR6 0 32.827 7.404 -12.802 -QS1 N4 N NRD6 0 32.125 7.317 -11.663 -QS1 C20 C CR16 0 32.671 6.658 -10.614 -QS1 C21 C CR6 0 33.931 6.072 -10.661 -QS1 C22 C CR5 0 34.484 5.365 -9.491 -QS1 C23 C CR15 0 35.829 5.229 -9.194 -QS1 N5 N NT 0 35.898 4.518 -8.042 -QS1 C24 C CH3 0 37.097 4.108 -7.316 -QS1 N6 N NRD5 0 34.654 4.185 -7.569 -QS1 C25 C CR15 0 33.809 4.700 -8.450 -QS1 C26 C CR16 0 34.647 6.178 -11.854 -QS1 C27 C CR16 0 34.101 6.848 -12.936 -QS1 O1 O O 0 33.704 9.716 -14.346 -QS1 H1 H H 0 31.344 11.910 -19.550 -QS1 H2 H H 0 28.312 12.073 -15.532 -QS1 H3 H H 0 31.626 14.153 -19.114 -QS1 H4 H H 0 31.263 8.648 -16.069 -QS1 H5 H H 0 35.543 13.511 -18.354 -QS1 H6 H H 0 35.247 11.254 -18.796 -QS1 H7 H H 0 31.332 9.579 -18.402 -QS1 H8 H H 0 32.121 8.225 -18.636 -QS1 H9 H H 0 29.363 10.002 -15.663 -QS1 H10 H H 0 33.422 8.580 -16.994 -QS1 H12 H H 0 31.326 7.911 -13.941 -QS1 H13 H H 0 31.525 9.897 -20.888 -QS1 H14 H H 0 32.515 8.677 -21.118 -QS1 H15 H H 0 32.945 10.142 -21.555 -QS1 H16 H H 0 33.962 9.426 -19.507 -QS1 H17 H H 0 29.565 14.029 -15.638 -QS1 H18 H H 0 31.873 13.912 -15.876 -QS1 H19 H H 0 32.932 11.845 -16.008 -QS1 H20 H H 0 32.171 6.597 -9.814 -QS1 H21 H H 0 36.548 5.565 -9.701 -QS1 H22 H H 0 36.860 3.454 -6.640 -QS1 H23 H H 0 37.496 4.881 -6.890 -QS1 H24 H H 0 37.731 3.716 -7.935 -QS1 H25 H H 0 32.873 4.618 -8.367 -QS1 H26 H H 0 35.501 5.793 -11.924 -QS1 H27 H H 0 34.587 6.921 -13.747 +QS1 C4 C1 C CR16 0 -6.166 -1.806 -0.333 +QS1 C14 C2 C CR16 0 -1.400 3.589 -1.592 +QS1 C5 C3 C CR16 0 -7.499 -1.560 -0.124 +QS1 C6 C4 C CR6 0 -8.176 -0.680 -0.952 +QS1 C11 C5 C CH1 0 -0.891 0.166 0.030 +QS1 C7 C6 C CSP 0 -9.576 -0.419 -0.737 +QS1 C8 C7 C CR16 0 -7.505 -0.052 -1.987 +QS1 C9 C8 C CR16 0 -6.162 -0.309 -2.186 +QS1 C10 C9 C CH2 0 -3.148 -0.912 -0.426 +QS1 C12 C10 C CR6 0 -1.203 1.648 -0.171 +QS1 C13 C11 C CR16 0 -1.117 2.244 -1.421 +QS1 N1 N1 N NSP 0 -10.687 -0.211 -0.567 +QS1 N2 N2 N N31 0 -1.728 -0.733 -0.790 +QS1 C3 C12 C CR6 0 -5.461 -1.189 -1.367 +QS1 N3 N3 N NH1 0 1.471 0.100 0.802 +QS1 C1 C13 C CH3 0 -3.639 -2.916 -1.965 +QS1 C2 C14 C CH1 0 -3.975 -1.456 -1.608 +QS1 C15 C15 C CR16 0 -1.764 4.360 -0.515 +QS1 C16 C16 C CR16 0 -1.848 3.791 0.732 +QS1 C17 C17 C CR16 0 -1.568 2.445 0.905 +QS1 C18 C18 C C 0 0.608 -0.100 -0.235 +QS1 C19 C19 C CR6 0 2.875 -0.040 0.886 +QS1 N4 N4 N N20 0 3.472 -0.428 -0.245 +QS1 C20 C20 C CR16 0 4.805 -0.584 -0.258 +QS1 C21 C21 C CR6 0 5.610 -0.365 0.845 +QS1 C22 C22 C CR5 0 7.073 -0.543 0.789 +QS1 C23 C23 C CR15 0 8.016 -0.317 1.798 +QS1 N5 N5 N NH0 0 9.229 -0.608 1.310 +QS1 C24 C24 C CH3 0 10.511 -0.525 1.991 +QS1 N6 N6 N N20 0 9.154 -1.019 0.032 +QS1 C25 C25 C CR15 0 7.867 -0.979 -0.275 +QS1 C26 C26 C CR16 0 4.973 0.045 2.015 +QS1 C27 C27 C CR16 0 3.603 0.209 2.045 +QS1 O1 O1 O O 0 0.956 -0.461 -1.356 +QS1 H1 H1 H H 0 -5.716 -2.408 0.239 +QS1 H2 H2 H H 0 -1.340 3.977 -2.451 +QS1 H3 H3 H H 0 -7.951 -1.991 0.582 +QS1 H4 H4 H H 0 -1.054 -0.061 0.978 +QS1 H5 H5 H H 0 -7.958 0.549 -2.555 +QS1 H6 H6 H H 0 -5.711 0.124 -2.894 +QS1 H7 H7 H H 0 -3.196 -1.529 0.339 +QS1 H8 H8 H H 0 -3.514 -0.048 -0.131 +QS1 H9 H9 H H 0 -0.870 1.722 -2.169 +QS1 H10 H10 H H 0 -1.634 -0.470 -1.627 +QS1 H12 H12 H H 0 1.106 0.371 1.559 +QS1 H13 H13 H H 0 -2.700 -2.986 -2.207 +QS1 H14 H14 H H 0 -4.187 -3.199 -2.717 +QS1 H15 H15 H H 0 -3.820 -3.490 -1.201 +QS1 H16 H16 H H 0 -3.717 -0.920 -2.398 +QS1 H17 H17 H H 0 -1.955 5.278 -0.632 +QS1 H18 H18 H H 0 -2.098 4.318 1.474 +QS1 H19 H19 H H 0 -1.630 2.065 1.767 +QS1 H20 H20 H H 0 5.200 -0.859 -1.065 +QS1 H21 H21 H H 0 7.834 -0.014 2.660 +QS1 H22 H22 H H 0 11.114 -1.187 1.632 +QS1 H23 H23 H H 0 10.388 -0.685 2.935 +QS1 H24 H24 H H 0 10.889 0.354 1.863 +QS1 H25 H25 H H 0 7.536 -1.217 -1.113 +QS1 H26 H26 H H 0 5.475 0.207 2.791 +QS1 H27 H27 H H 0 3.176 0.484 2.841 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QS1 C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +QS1 C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +QS1 C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +QS1 C6 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +QS1 C11 C(C[6a]C[6a]2)(CNO)(NCH)(H) +QS1 C7 C(C[6a]C[6a]2)(N) +QS1 C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +QS1 C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +QS1 C10 C(CC[6a]CH)(NCH)(H)2 +QS1 C12 C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>} +QS1 C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +QS1 N1 N(CC[6a]) +QS1 N2 N(CC[6a]CH)(CCHH)(H) +QS1 C3 C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>} +QS1 N3 N(C[6a]C[6a]N[6a])(CCO)(H) +QS1 C1 C(CC[6a]CH)(H)3 +QS1 C2 C(C[6a]C[6a]2)(CHHN)(CH3)(H) +QS1 C15 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +QS1 C16 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +QS1 C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +QS1 C18 C(CC[6a]HN)(NC[6a]H)(O) +QS1 C19 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NCH){1|C<3>,2|H<1>} +QS1 N4 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|H<1>,2|C<3>} +QS1 C20 C[6a](C[6a]C[5a]C[6a])(N[6a]C[6a])(H){1|H<1>,1|N<3>,3|C<3>} +QS1 C21 C[6a](C[5a]C[5a]2)(C[6a]C[6a]H)(C[6a]N[6a]H){1|C<3>,1|N<2>,1|N<3>,3|H<1>} +QS1 C22 C[5a](C[5a]N[5a]H)2(C[6a]C[6a]2){1|C<3>,1|C<4>,1|N<2>,2|H<1>} +QS1 C23 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(H){1|H<1>,2|C<3>} +QS1 N5 N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CH3){1|C<3>,1|H<1>} +QS1 C24 C(N[5a]C[5a]N[5a])(H)3 +QS1 N6 N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>} +QS1 C25 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|H<1>,2|C<3>} +QS1 C26 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +QS1 C27 C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(H){2|C<3>} +QS1 O1 O(CCN) +QS1 H1 H(C[6a]C[6a]2) +QS1 H2 H(C[6a]C[6a]2) +QS1 H3 H(C[6a]C[6a]2) +QS1 H4 H(CC[6a]CN) +QS1 H5 H(C[6a]C[6a]2) +QS1 H6 H(C[6a]C[6a]2) +QS1 H7 H(CCHN) +QS1 H8 H(CCHN) +QS1 H9 H(C[6a]C[6a]2) +QS1 H10 H(NCC) +QS1 H12 H(NC[6a]C) +QS1 H13 H(CCHH) +QS1 H14 H(CCHH) +QS1 H15 H(CCHH) +QS1 H16 H(CC[6a]CC) +QS1 H17 H(C[6a]C[6a]2) +QS1 H18 H(C[6a]C[6a]2) +QS1 H19 H(C[6a]C[6a]2) +QS1 H20 H(C[6a]C[6a]N[6a]) +QS1 H21 H(C[5a]C[5a]N[5a]) +QS1 H22 H(CN[5a]HH) +QS1 H23 H(CN[5a]HH) +QS1 H24 H(CN[5a]HH) +QS1 H25 H(C[5a]C[5a]N[5a]) +QS1 H26 H(C[6a]C[6a]2) +QS1 H27 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -QS1 C1 C2 SINGLE n 1.527 0.0115 1.527 0.0115 -QS1 C3 C2 SINGLE n 1.520 0.0100 1.520 0.0100 -QS1 C10 C2 SINGLE n 1.532 0.0100 1.532 0.0100 -QS1 C4 C3 DOUBLE y 1.390 0.0100 1.390 0.0100 -QS1 C9 C3 SINGLE y 1.390 0.0100 1.390 0.0100 -QS1 C4 C5 SINGLE y 1.369 0.0100 1.369 0.0100 -QS1 C8 C9 DOUBLE y 1.383 0.0100 1.383 0.0100 -QS1 C5 C6 DOUBLE y 1.386 0.0100 1.386 0.0100 -QS1 C10 N2 SINGLE n 1.469 0.0118 1.469 0.0118 -QS1 C6 C8 SINGLE y 1.386 0.0100 1.386 0.0100 -QS1 C6 C7 SINGLE n 1.441 0.0112 1.441 0.0112 -QS1 C7 N1 TRIPLE n 1.149 0.0200 1.149 0.0200 -QS1 C11 N2 SINGLE n 1.478 0.0127 1.478 0.0127 -QS1 C11 C12 SINGLE n 1.522 0.0100 1.522 0.0100 -QS1 C11 C18 SINGLE n 1.521 0.0150 1.521 0.0150 -QS1 C12 C13 SINGLE y 1.386 0.0100 1.386 0.0100 -QS1 C14 C13 DOUBLE y 1.386 0.0100 1.386 0.0100 -QS1 C12 C17 DOUBLE y 1.386 0.0100 1.386 0.0100 -QS1 C16 C17 SINGLE y 1.386 0.0100 1.386 0.0100 -QS1 C14 C15 SINGLE y 1.376 0.0124 1.376 0.0124 -QS1 C15 C16 DOUBLE y 1.374 0.0127 1.374 0.0127 -QS1 C18 O1 DOUBLE n 1.230 0.0104 1.230 0.0104 -QS1 N3 C18 SINGLE n 1.352 0.0110 1.352 0.0110 -QS1 N3 C19 SINGLE n 1.408 0.0106 1.408 0.0106 -QS1 C19 C27 SINGLE y 1.393 0.0105 1.393 0.0105 -QS1 C19 N4 DOUBLE y 1.337 0.0100 1.337 0.0100 -QS1 C26 C27 DOUBLE y 1.383 0.0100 1.383 0.0100 -QS1 N4 C20 SINGLE y 1.339 0.0170 1.339 0.0170 +QS1 C1 C2 SINGLE n 1.521 0.0200 1.521 0.0200 +QS1 C3 C2 SINGLE n 1.520 0.0100 1.520 0.0100 +QS1 C10 C2 SINGLE n 1.532 0.0100 1.532 0.0100 +QS1 C4 C3 DOUBLE y 1.387 0.0120 1.387 0.0120 +QS1 C9 C3 SINGLE y 1.387 0.0120 1.387 0.0120 +QS1 C4 C5 SINGLE y 1.372 0.0100 1.372 0.0100 +QS1 C8 C9 DOUBLE y 1.382 0.0100 1.382 0.0100 +QS1 C5 C6 DOUBLE y 1.386 0.0113 1.386 0.0113 +QS1 C10 N2 SINGLE n 1.467 0.0100 1.467 0.0100 +QS1 C6 C8 SINGLE y 1.386 0.0113 1.386 0.0113 +QS1 C6 C7 SINGLE n 1.440 0.0107 1.440 0.0107 +QS1 C7 N1 TRIPLE n 1.143 0.0104 1.143 0.0104 +QS1 C11 N2 SINGLE n 1.466 0.0106 1.466 0.0106 +QS1 C11 C12 SINGLE n 1.520 0.0100 1.520 0.0100 +QS1 C11 C18 SINGLE n 1.539 0.0111 1.539 0.0111 +QS1 C12 C13 SINGLE y 1.384 0.0116 1.384 0.0116 +QS1 C14 C13 DOUBLE y 1.386 0.0131 1.386 0.0131 +QS1 C12 C17 DOUBLE y 1.384 0.0116 1.384 0.0116 +QS1 C16 C17 SINGLE y 1.386 0.0131 1.386 0.0131 +QS1 C14 C15 SINGLE y 1.376 0.0151 1.376 0.0151 +QS1 C15 C16 DOUBLE y 1.375 0.0155 1.375 0.0155 +QS1 C18 O1 DOUBLE n 1.227 0.0106 1.227 0.0106 +QS1 N3 C18 SINGLE n 1.353 0.0111 1.353 0.0111 +QS1 N3 C19 SINGLE n 1.406 0.0100 1.406 0.0100 +QS1 C19 C27 SINGLE y 1.392 0.0109 1.392 0.0109 +QS1 C19 N4 DOUBLE y 1.336 0.0112 1.336 0.0112 +QS1 C26 C27 DOUBLE y 1.381 0.0100 1.381 0.0100 +QS1 N4 C20 SINGLE y 1.341 0.0100 1.341 0.0100 QS1 C21 C26 SINGLE y 1.391 0.0100 1.391 0.0100 -QS1 C20 C21 DOUBLE y 1.386 0.0100 1.386 0.0100 -QS1 C21 C22 SINGLE n 1.472 0.0100 1.472 0.0100 -QS1 C22 C23 DOUBLE y 1.391 0.0200 1.391 0.0200 -QS1 C22 C25 SINGLE y 1.407 0.0109 1.407 0.0109 -QS1 C23 N5 SINGLE y 1.357 0.0100 1.357 0.0100 -QS1 N6 C25 DOUBLE y 1.322 0.0100 1.322 0.0100 -QS1 N5 N6 SINGLE y 1.371 0.0100 1.371 0.0100 -QS1 N5 C24 SINGLE n 1.460 0.0100 1.460 0.0100 -QS1 C4 H1 SINGLE n 1.082 0.0130 0.943 0.0173 -QS1 C14 H2 SINGLE n 1.082 0.0130 0.944 0.0175 -QS1 C5 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -QS1 C11 H4 SINGLE n 1.089 0.0100 0.997 0.0200 -QS1 C8 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -QS1 C9 H6 SINGLE n 1.082 0.0130 0.943 0.0173 -QS1 C10 H7 SINGLE n 1.089 0.0100 0.982 0.0143 -QS1 C10 H8 SINGLE n 1.089 0.0100 0.982 0.0143 -QS1 C13 H9 SINGLE n 1.082 0.0130 0.944 0.0174 -QS1 N2 H10 SINGLE n 1.036 0.0160 0.922 0.0200 -QS1 N3 H12 SINGLE n 1.016 0.0100 0.874 0.0200 -QS1 C1 H13 SINGLE n 1.089 0.0100 0.973 0.0141 -QS1 C1 H14 SINGLE n 1.089 0.0100 0.973 0.0141 -QS1 C1 H15 SINGLE n 1.089 0.0100 0.973 0.0141 -QS1 C2 H16 SINGLE n 1.089 0.0100 0.993 0.0142 -QS1 C15 H17 SINGLE n 1.082 0.0130 0.944 0.0161 -QS1 C16 H18 SINGLE n 1.082 0.0130 0.944 0.0175 -QS1 C17 H19 SINGLE n 1.082 0.0130 0.944 0.0174 -QS1 C20 H20 SINGLE n 1.082 0.0130 0.945 0.0181 -QS1 C23 H21 SINGLE n 1.082 0.0130 0.942 0.0200 -QS1 C24 H22 SINGLE n 1.089 0.0100 0.969 0.0184 -QS1 C24 H23 SINGLE n 1.089 0.0100 0.969 0.0184 -QS1 C24 H24 SINGLE n 1.089 0.0100 0.969 0.0184 -QS1 C25 H25 SINGLE n 1.082 0.0130 0.943 0.0100 -QS1 C26 H26 SINGLE n 1.082 0.0130 0.940 0.0175 -QS1 C27 H27 SINGLE n 1.082 0.0130 0.948 0.0187 +QS1 C20 C21 DOUBLE y 1.379 0.0100 1.379 0.0100 +QS1 C21 C22 SINGLE n 1.467 0.0100 1.467 0.0100 +QS1 C22 C23 DOUBLE y 1.390 0.0200 1.390 0.0200 +QS1 C22 C25 SINGLE y 1.395 0.0100 1.395 0.0100 +QS1 C23 N5 SINGLE y 1.339 0.0100 1.339 0.0100 +QS1 N6 C25 DOUBLE y 1.324 0.0100 1.324 0.0100 +QS1 N5 N6 SINGLE y 1.344 0.0100 1.344 0.0100 +QS1 N5 C24 SINGLE n 1.454 0.0100 1.454 0.0100 +QS1 C4 H1 SINGLE n 1.085 0.0150 0.944 0.0143 +QS1 C14 H2 SINGLE n 1.085 0.0150 0.944 0.0180 +QS1 C5 H3 SINGLE n 1.085 0.0150 0.943 0.0163 +QS1 C11 H4 SINGLE n 1.092 0.0100 0.987 0.0115 +QS1 C8 H5 SINGLE n 1.085 0.0150 0.943 0.0163 +QS1 C9 H6 SINGLE n 1.085 0.0150 0.944 0.0143 +QS1 C10 H7 SINGLE n 1.092 0.0100 0.983 0.0100 +QS1 C10 H8 SINGLE n 1.092 0.0100 0.983 0.0100 +QS1 C13 H9 SINGLE n 1.085 0.0150 0.944 0.0143 +QS1 N2 H10 SINGLE n 1.018 0.0520 0.874 0.0200 +QS1 N3 H12 SINGLE n 1.013 0.0120 0.879 0.0200 +QS1 C1 H13 SINGLE n 1.092 0.0100 0.972 0.0148 +QS1 C1 H14 SINGLE n 1.092 0.0100 0.972 0.0148 +QS1 C1 H15 SINGLE n 1.092 0.0100 0.972 0.0148 +QS1 C2 H16 SINGLE n 1.092 0.0100 0.989 0.0114 +QS1 C15 H17 SINGLE n 1.085 0.0150 0.944 0.0170 +QS1 C16 H18 SINGLE n 1.085 0.0150 0.944 0.0180 +QS1 C17 H19 SINGLE n 1.085 0.0150 0.944 0.0143 +QS1 C20 H20 SINGLE n 1.085 0.0150 0.941 0.0144 +QS1 C23 H21 SINGLE n 1.085 0.0150 0.932 0.0100 +QS1 C24 H22 SINGLE n 1.092 0.0100 0.965 0.0145 +QS1 C24 H23 SINGLE n 1.092 0.0100 0.965 0.0145 +QS1 C24 H24 SINGLE n 1.092 0.0100 0.965 0.0145 +QS1 C25 H25 SINGLE n 1.085 0.0150 0.932 0.0100 +QS1 C26 H26 SINGLE n 1.085 0.0150 0.939 0.0150 +QS1 C27 H27 SINGLE n 1.085 0.0150 0.944 0.0160 loop_ _chem_comp_angle.comp_id @@ -161,111 +227,111 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QS1 C3 C4 C5 121.198 1.50 -QS1 C3 C4 H1 119.320 1.50 -QS1 C5 C4 H1 119.482 1.50 -QS1 C13 C14 C15 120.216 1.50 -QS1 C13 C14 H2 119.847 1.50 -QS1 C15 C14 H2 119.938 1.50 -QS1 C4 C5 C6 119.778 1.50 -QS1 C4 C5 H3 119.848 1.50 -QS1 C6 C5 H3 120.374 1.50 -QS1 C5 C6 C8 120.042 1.50 -QS1 C5 C6 C7 119.981 1.50 -QS1 C8 C6 C7 119.981 1.50 -QS1 N2 C11 C12 110.394 2.07 -QS1 N2 C11 C18 112.134 2.59 -QS1 N2 C11 H4 107.854 1.50 -QS1 C12 C11 C18 110.517 2.35 -QS1 C12 C11 H4 108.370 1.59 -QS1 C18 C11 H4 108.160 1.50 -QS1 C6 C7 N1 177.968 1.50 -QS1 C9 C8 C6 119.778 1.50 -QS1 C9 C8 H5 119.848 1.50 -QS1 C6 C8 H5 120.374 1.50 -QS1 C3 C9 C8 121.198 1.50 -QS1 C3 C9 H6 119.320 1.50 -QS1 C8 C9 H6 119.482 1.50 -QS1 C2 C10 N2 111.883 2.59 -QS1 C2 C10 H7 109.812 1.50 -QS1 C2 C10 H8 109.812 1.50 -QS1 N2 C10 H7 109.402 1.50 -QS1 N2 C10 H8 109.402 1.50 -QS1 H7 C10 H8 107.873 1.50 -QS1 C11 C12 C13 120.770 1.50 -QS1 C11 C12 C17 120.770 1.50 -QS1 C13 C12 C17 118.460 1.50 -QS1 C12 C13 C14 120.588 1.50 -QS1 C12 C13 H9 119.682 1.50 -QS1 C14 C13 H9 119.730 1.50 -QS1 C10 N2 C11 112.615 2.70 -QS1 C10 N2 H10 108.280 3.00 -QS1 C11 N2 H10 106.499 3.00 -QS1 C2 C3 C4 121.000 1.50 -QS1 C2 C3 C9 121.000 1.50 -QS1 C4 C3 C9 118.001 1.50 -QS1 C18 N3 C19 127.770 1.50 -QS1 C18 N3 H12 116.773 1.95 -QS1 C19 N3 H12 115.457 1.55 -QS1 C2 C1 H13 109.531 1.50 -QS1 C2 C1 H14 109.531 1.50 -QS1 C2 C1 H15 109.531 1.50 -QS1 H13 C1 H14 109.411 1.50 -QS1 H13 C1 H15 109.411 1.50 -QS1 H14 C1 H15 109.411 1.50 -QS1 C1 C2 C3 111.728 1.50 -QS1 C1 C2 C10 110.968 1.78 -QS1 C1 C2 H16 107.646 1.50 -QS1 C3 C2 C10 111.579 1.64 -QS1 C3 C2 H16 107.644 1.50 -QS1 C10 C2 H16 107.723 1.50 -QS1 C14 C15 C16 119.933 1.50 -QS1 C14 C15 H17 120.033 1.50 -QS1 C16 C15 H17 120.033 1.50 -QS1 C17 C16 C15 120.216 1.50 +QS1 C3 C4 C5 121.176 1.50 +QS1 C3 C4 H1 119.342 1.50 +QS1 C5 C4 H1 119.482 1.50 +QS1 C13 C14 C15 120.196 1.50 +QS1 C13 C14 H2 119.847 1.50 +QS1 C15 C14 H2 119.957 1.50 +QS1 C4 C5 C6 119.741 1.50 +QS1 C4 C5 H3 119.891 1.50 +QS1 C6 C5 H3 120.368 1.50 +QS1 C5 C6 C8 120.065 1.50 +QS1 C5 C6 C7 119.968 1.50 +QS1 C8 C6 C7 119.968 1.50 +QS1 N2 C11 C12 111.847 1.50 +QS1 N2 C11 C18 110.169 3.00 +QS1 N2 C11 H4 107.802 1.50 +QS1 C12 C11 C18 110.898 3.00 +QS1 C12 C11 H4 108.017 1.50 +QS1 C18 C11 H4 107.536 2.51 +QS1 C6 C7 N1 180.000 3.00 +QS1 C9 C8 C6 119.741 1.50 +QS1 C9 C8 H5 119.891 1.50 +QS1 C6 C8 H5 120.368 1.50 +QS1 C3 C9 C8 121.176 1.50 +QS1 C3 C9 H6 119.342 1.50 +QS1 C8 C9 H6 119.482 1.50 +QS1 C2 C10 N2 110.291 1.50 +QS1 C2 C10 H7 111.168 1.50 +QS1 C2 C10 H8 111.168 1.50 +QS1 N2 C10 H7 109.328 1.50 +QS1 N2 C10 H8 109.328 1.50 +QS1 H7 C10 H8 108.627 1.50 +QS1 C11 C12 C13 120.770 2.13 +QS1 C11 C12 C17 120.770 2.13 +QS1 C13 C12 C17 118.461 1.50 +QS1 C12 C13 C14 120.630 1.50 +QS1 C12 C13 H9 119.655 1.50 +QS1 C14 C13 H9 119.715 1.50 +QS1 C10 N2 C11 112.451 3.00 +QS1 C10 N2 H10 108.653 3.00 +QS1 C11 N2 H10 107.184 3.00 +QS1 C2 C3 C4 120.950 1.50 +QS1 C2 C3 C9 120.950 1.50 +QS1 C4 C3 C9 118.101 1.50 +QS1 C18 N3 C19 127.659 2.35 +QS1 C18 N3 H12 116.739 3.00 +QS1 C19 N3 H12 115.601 2.27 +QS1 C2 C1 H13 109.512 1.50 +QS1 C2 C1 H14 109.512 1.50 +QS1 C2 C1 H15 109.512 1.50 +QS1 H13 C1 H14 109.394 1.50 +QS1 H13 C1 H15 109.394 1.50 +QS1 H14 C1 H15 109.394 1.50 +QS1 C1 C2 C3 114.294 1.50 +QS1 C1 C2 C10 112.328 1.50 +QS1 C1 C2 H16 107.147 1.50 +QS1 C3 C2 C10 108.251 2.85 +QS1 C3 C2 H16 107.062 1.50 +QS1 C10 C2 H16 107.392 1.50 +QS1 C14 C15 C16 119.888 1.50 +QS1 C14 C15 H17 120.056 1.50 +QS1 C16 C15 H17 120.056 1.50 +QS1 C17 C16 C15 120.196 1.50 QS1 C17 C16 H18 119.847 1.50 -QS1 C15 C16 H18 119.938 1.50 -QS1 C12 C17 C16 120.588 1.50 -QS1 C12 C17 H19 119.682 1.50 -QS1 C16 C17 H19 119.730 1.50 -QS1 C11 C18 O1 120.715 1.50 -QS1 C11 C18 N3 115.335 1.80 -QS1 O1 C18 N3 123.949 1.50 -QS1 N3 C19 C27 123.822 1.59 -QS1 N3 C19 N4 113.646 1.50 -QS1 C27 C19 N4 122.531 1.50 -QS1 C19 N4 C20 117.970 1.50 -QS1 N4 C20 C21 122.617 1.50 -QS1 N4 C20 H20 118.580 1.50 -QS1 C21 C20 H20 118.803 1.50 -QS1 C26 C21 C20 117.726 1.50 -QS1 C26 C21 C22 121.253 1.50 -QS1 C20 C21 C22 121.020 1.60 -QS1 C21 C22 C23 125.052 1.77 -QS1 C21 C22 C25 128.939 2.56 -QS1 C23 C22 C25 106.009 1.50 -QS1 C22 C23 N5 107.776 2.05 -QS1 C22 C23 H21 125.601 1.51 -QS1 N5 C23 H21 126.623 1.50 -QS1 C23 N5 N6 111.649 1.50 -QS1 C23 N5 C24 124.795 3.00 -QS1 N6 N5 C24 118.244 2.18 -QS1 N5 C24 H22 109.462 1.50 -QS1 N5 C24 H23 109.462 1.50 -QS1 N5 C24 H24 109.462 1.50 -QS1 H22 C24 H23 109.466 1.50 -QS1 H22 C24 H24 109.466 1.50 -QS1 H23 C24 H24 109.466 1.50 -QS1 C25 N6 N5 103.919 1.50 -QS1 C22 C25 N6 111.175 1.50 -QS1 C22 C25 H25 125.898 3.00 -QS1 N6 C25 H25 122.927 2.33 -QS1 C27 C26 C21 120.314 1.50 -QS1 C27 C26 H26 119.948 1.50 -QS1 C21 C26 H26 119.738 1.50 -QS1 C19 C27 C26 118.842 1.50 -QS1 C19 C27 H27 121.140 1.50 -QS1 C26 C27 H27 120.018 1.50 +QS1 C15 C16 H18 119.957 1.50 +QS1 C12 C17 C16 120.630 1.50 +QS1 C12 C17 H19 119.655 1.50 +QS1 C16 C17 H19 119.715 1.50 +QS1 C11 C18 O1 120.889 1.93 +QS1 C11 C18 N3 115.145 3.00 +QS1 O1 C18 N3 123.967 1.84 +QS1 N3 C19 C27 123.959 2.29 +QS1 N3 C19 N4 113.545 1.50 +QS1 C27 C19 N4 122.496 1.50 +QS1 C19 N4 C20 118.064 1.50 +QS1 N4 C20 C21 122.619 1.50 +QS1 N4 C20 H20 118.204 1.50 +QS1 C21 C20 H20 119.177 1.50 +QS1 C26 C21 C20 117.571 1.50 +QS1 C26 C21 C22 120.693 1.66 +QS1 C20 C21 C22 121.736 2.22 +QS1 C21 C22 C23 126.932 3.00 +QS1 C21 C22 C25 128.789 3.00 +QS1 C23 C22 C25 104.279 1.50 +QS1 C22 C23 N5 107.769 1.50 +QS1 C22 C23 H21 125.814 1.50 +QS1 N5 C23 H21 126.417 3.00 +QS1 C23 N5 N6 110.707 1.50 +QS1 C23 N5 C24 128.252 1.50 +QS1 N6 N5 C24 121.042 1.50 +QS1 N5 C24 H22 109.677 1.73 +QS1 N5 C24 H23 109.677 1.73 +QS1 N5 C24 H24 109.677 1.73 +QS1 H22 C24 H23 109.386 2.49 +QS1 H22 C24 H24 109.386 2.49 +QS1 H23 C24 H24 109.386 2.49 +QS1 C25 N6 N5 104.754 1.50 +QS1 C22 C25 N6 112.490 1.50 +QS1 C22 C25 H25 124.036 3.00 +QS1 N6 C25 H25 123.473 1.50 +QS1 C27 C26 C21 120.359 1.50 +QS1 C27 C26 H26 119.942 1.50 +QS1 C21 C26 H26 119.699 1.50 +QS1 C19 C27 C26 118.891 1.50 +QS1 C19 C27 H27 121.087 1.50 +QS1 C26 C27 H27 120.022 1.50 loop_ _chem_comp_tor.comp_id @@ -277,41 +343,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QS1 const_53 C2 C3 C4 C5 180.000 10.0 2 -QS1 const_71 C3 C4 C5 C6 0.000 10.0 2 -QS1 sp2_sp3_1 C4 C3 C2 C1 150.000 10.0 6 -QS1 sp2_sp2_1 C11 C18 N3 C19 180.000 5.0 2 -QS1 sp2_sp2_5 C27 C19 N3 C18 180.000 5.0 2 -QS1 sp3_sp3_2 H13 C1 C2 C10 -60.000 10.0 3 -QS1 const_17 C14 C15 C16 C17 0.000 10.0 2 -QS1 const_13 C15 C16 C17 C12 0.000 10.0 2 -QS1 const_sp2_sp2_1 C12 C13 C14 C15 0.000 5.0 2 -QS1 const_75 C13 C14 C15 C16 0.000 10.0 2 -QS1 const_80 N3 C19 N4 C20 180.000 10.0 2 -QS1 const_23 N3 C19 C27 C26 180.000 10.0 2 -QS1 const_37 C21 C20 N4 C19 0.000 10.0 2 -QS1 const_33 N4 C20 C21 C26 0.000 10.0 2 -QS1 sp2_sp2_9 C26 C21 C22 C23 180.000 5.0 2 -QS1 const_29 C20 C21 C26 C27 0.000 10.0 2 -QS1 const_41 C21 C22 C23 N5 180.000 10.0 2 -QS1 const_83 C21 C22 C25 N6 180.000 10.0 2 -QS1 const_44 C22 C23 N5 C24 180.000 10.0 2 -QS1 sp2_sp3_19 C23 N5 C24 H22 150.000 10.0 6 -QS1 const_48 C24 N5 N6 C25 180.000 10.0 2 -QS1 const_49 C22 C25 N6 N5 0.000 10.0 2 -QS1 const_68 C4 C5 C6 C7 180.000 10.0 2 -QS1 const_25 C21 C26 C27 C19 0.000 10.0 2 -QS1 other_tor_1 N1 C7 C6 C5 90.000 10.0 1 -QS1 const_65 C7 C6 C8 C9 180.000 10.0 2 -QS1 sp3_sp3_28 C18 C11 N2 C10 180.000 10.0 3 -QS1 sp2_sp3_13 O1 C18 C11 N2 0.000 10.0 6 -QS1 sp2_sp3_7 C13 C12 C11 N2 150.000 10.0 6 -QS1 const_59 C6 C8 C9 C3 0.000 10.0 2 -QS1 const_57 C2 C3 C9 C8 180.000 10.0 2 -QS1 sp3_sp3_19 C2 C10 N2 C11 180.000 10.0 3 -QS1 sp3_sp3_10 N2 C10 C2 C1 180.000 10.0 3 -QS1 const_sp2_sp2_7 C11 C12 C13 C14 180.000 5.0 2 -QS1 const_11 C11 C12 C17 C16 180.000 10.0 2 +QS1 const_0 C2 C3 C4 C5 180.000 0.0 1 +QS1 const_1 C3 C4 C5 C6 0.000 0.0 1 +QS1 sp2_sp3_1 C4 C3 C2 C1 150.000 20.0 6 +QS1 sp2_sp2_1 C11 C18 N3 C19 180.000 5.0 2 +QS1 sp2_sp2_2 C27 C19 N3 C18 180.000 5.0 2 +QS1 sp3_sp3_1 H13 C1 C2 C10 -60.000 10.0 3 +QS1 const_2 C14 C15 C16 C17 0.000 0.0 1 +QS1 const_3 C15 C16 C17 C12 0.000 0.0 1 +QS1 const_4 C12 C13 C14 C15 0.000 0.0 1 +QS1 const_5 C13 C14 C15 C16 0.000 0.0 1 +QS1 const_6 N3 C19 N4 C20 180.000 0.0 1 +QS1 const_7 N3 C19 C27 C26 180.000 0.0 1 +QS1 const_8 C21 C20 N4 C19 0.000 0.0 1 +QS1 const_9 N4 C20 C21 C26 0.000 0.0 1 +QS1 sp2_sp2_3 C26 C21 C22 C23 180.000 5.0 2 +QS1 const_10 C20 C21 C26 C27 0.000 0.0 1 +QS1 const_11 C21 C22 C23 N5 180.000 0.0 1 +QS1 const_12 C21 C22 C25 N6 180.000 0.0 1 +QS1 const_13 C22 C23 N5 C24 180.000 0.0 1 +QS1 sp2_sp3_2 C23 N5 C24 H22 150.000 20.0 6 +QS1 const_14 C24 N5 N6 C25 180.000 0.0 1 +QS1 const_15 C22 C25 N6 N5 0.000 0.0 1 +QS1 const_16 C4 C5 C6 C7 180.000 0.0 1 +QS1 const_17 C21 C26 C27 C19 0.000 0.0 1 +QS1 const_18 C7 C6 C8 C9 180.000 0.0 1 +QS1 sp3_sp3_2 C18 C11 N2 C10 180.000 10.0 3 +QS1 sp2_sp3_3 O1 C18 C11 N2 0.000 20.0 6 +QS1 sp2_sp3_4 C13 C12 C11 N2 150.000 20.0 6 +QS1 const_19 C6 C8 C9 C3 0.000 0.0 1 +QS1 const_20 C2 C3 C9 C8 180.000 0.0 1 +QS1 sp3_sp3_3 C2 C10 N2 C11 180.000 10.0 3 +QS1 sp3_sp3_4 N2 C10 C2 C1 180.000 10.0 3 +QS1 const_21 C11 C12 C13 C14 180.000 0.0 1 +QS1 const_22 C11 C12 C17 C16 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -321,27 +386,27 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -QS1 chir_1 C11 N2 C18 C12 negative -QS1 chir_2 C2 C10 C3 C1 positive -QS1 chir_3 N2 C11 C10 H10 both +QS1 chir_1 C11 N2 C18 C12 negative +QS1 chir_2 C2 C10 C3 C1 positive +QS1 chir_3 N2 C11 C10 H10 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -QS1 plan-1 C2 0.020 -QS1 plan-1 C3 0.020 -QS1 plan-1 C4 0.020 -QS1 plan-1 C5 0.020 -QS1 plan-1 C6 0.020 -QS1 plan-1 C7 0.020 -QS1 plan-1 C8 0.020 -QS1 plan-1 C9 0.020 -QS1 plan-1 H1 0.020 -QS1 plan-1 H3 0.020 -QS1 plan-1 H5 0.020 -QS1 plan-1 H6 0.020 +QS1 plan-1 C2 0.020 +QS1 plan-1 C3 0.020 +QS1 plan-1 C4 0.020 +QS1 plan-1 C5 0.020 +QS1 plan-1 C6 0.020 +QS1 plan-1 C7 0.020 +QS1 plan-1 C8 0.020 +QS1 plan-1 C9 0.020 +QS1 plan-1 H1 0.020 +QS1 plan-1 H3 0.020 +QS1 plan-1 H5 0.020 +QS1 plan-1 H6 0.020 QS1 plan-2 C11 0.020 QS1 plan-2 C12 0.020 QS1 plan-2 C13 0.020 @@ -352,8 +417,8 @@ QS1 plan-2 C17 0.020 QS1 plan-2 H17 0.020 QS1 plan-2 H18 0.020 QS1 plan-2 H19 0.020 -QS1 plan-2 H2 0.020 -QS1 plan-2 H9 0.020 +QS1 plan-2 H2 0.020 +QS1 plan-2 H9 0.020 QS1 plan-3 C19 0.020 QS1 plan-3 C20 0.020 QS1 plan-3 C21 0.020 @@ -363,8 +428,8 @@ QS1 plan-3 C27 0.020 QS1 plan-3 H20 0.020 QS1 plan-3 H26 0.020 QS1 plan-3 H27 0.020 -QS1 plan-3 N3 0.020 -QS1 plan-3 N4 0.020 +QS1 plan-3 N3 0.020 +QS1 plan-3 N4 0.020 QS1 plan-4 C21 0.020 QS1 plan-4 C22 0.020 QS1 plan-4 C23 0.020 @@ -372,16 +437,45 @@ QS1 plan-4 C24 0.020 QS1 plan-4 C25 0.020 QS1 plan-4 H21 0.020 QS1 plan-4 H25 0.020 -QS1 plan-4 N5 0.020 -QS1 plan-4 N6 0.020 +QS1 plan-4 N5 0.020 +QS1 plan-4 N6 0.020 QS1 plan-5 C18 0.020 QS1 plan-5 C19 0.020 QS1 plan-5 H12 0.020 -QS1 plan-5 N3 0.020 +QS1 plan-5 N3 0.020 QS1 plan-6 C11 0.020 QS1 plan-6 C18 0.020 -QS1 plan-6 N3 0.020 -QS1 plan-6 O1 0.020 +QS1 plan-6 N3 0.020 +QS1 plan-6 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QS1 ring-1 C4 YES +QS1 ring-1 C5 YES +QS1 ring-1 C6 YES +QS1 ring-1 C8 YES +QS1 ring-1 C9 YES +QS1 ring-1 C3 YES +QS1 ring-2 C14 YES +QS1 ring-2 C12 YES +QS1 ring-2 C13 YES +QS1 ring-2 C15 YES +QS1 ring-2 C16 YES +QS1 ring-2 C17 YES +QS1 ring-3 C19 YES +QS1 ring-3 N4 YES +QS1 ring-3 C20 YES +QS1 ring-3 C21 YES +QS1 ring-3 C26 YES +QS1 ring-3 C27 YES +QS1 ring-4 C22 YES +QS1 ring-4 C23 YES +QS1 ring-4 N5 YES +QS1 ring-4 N6 YES +QS1 ring-4 C25 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -389,20 +483,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -QS1 SMILES ACDLabs 12.01 c1cc(C#N)ccc1C(CNC(c2ccccc2)C(Nc3ccc(cn3)c4cn(nc4)C)=O)C -QS1 InChI InChI 1.03 InChI=1S/C27H26N6O/c1-19(21-10-8-20(14-28)9-11-21)15-30-26(22-6-4-3-5-7-22)27(34)32-25-13-12-23(16-29-25)24-17-31-33(2)18-24/h3-13,16-19,26,30H,15H2,1-2H3,(H,29,32,34)/t19-,26-/m1/s1 -QS1 InChIKey InChI 1.03 SEDFZSHSBUXKAC-NIYFSFCBSA-N -QS1 SMILES_CANONICAL CACTVS 3.385 C[C@H](CN[C@@H](C(=O)Nc1ccc(cn1)c2cnn(C)c2)c3ccccc3)c4ccc(cc4)C#N -QS1 SMILES CACTVS 3.385 C[CH](CN[CH](C(=O)Nc1ccc(cn1)c2cnn(C)c2)c3ccccc3)c4ccc(cc4)C#N -QS1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@H](CN[C@H](c1ccccc1)C(=O)Nc2ccc(cn2)c3cnn(c3)C)c4ccc(cc4)C#N -QS1 SMILES "OpenEye OEToolkits" 2.0.7 CC(CNC(c1ccccc1)C(=O)Nc2ccc(cn2)c3cnn(c3)C)c4ccc(cc4)C#N +QS1 SMILES ACDLabs 12.01 "c1cc(C#N)ccc1C(CNC(c2ccccc2)C(Nc3ccc(cn3)c4cn(nc4)C)=O)C" +QS1 InChI InChI 1.03 "InChI=1S/C27H26N6O/c1-19(21-10-8-20(14-28)9-11-21)15-30-26(22-6-4-3-5-7-22)27(34)32-25-13-12-23(16-29-25)24-17-31-33(2)18-24/h3-13,16-19,26,30H,15H2,1-2H3,(H,29,32,34)/t19-,26-/m1/s1" +QS1 InChIKey InChI 1.03 SEDFZSHSBUXKAC-NIYFSFCBSA-N +QS1 SMILES_CANONICAL CACTVS 3.385 "C[C@H](CN[C@@H](C(=O)Nc1ccc(cn1)c2cnn(C)c2)c3ccccc3)c4ccc(cc4)C#N" +QS1 SMILES CACTVS 3.385 "C[CH](CN[CH](C(=O)Nc1ccc(cn1)c2cnn(C)c2)c3ccccc3)c4ccc(cc4)C#N" +QS1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](CN[C@H](c1ccccc1)C(=O)Nc2ccc(cn2)c3cnn(c3)C)c4ccc(cc4)C#N" +QS1 SMILES "OpenEye OEToolkits" 2.0.7 "CC(CNC(c1ccccc1)C(=O)Nc2ccc(cn2)c3cnn(c3)C)c4ccc(cc4)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -QS1 acedrg 243 "dictionary generator" -QS1 acedrg_database 11 "data source" -QS1 rdkit 2017.03.2 "Chemoinformatics tool" -QS1 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QS1 acedrg 326 "dictionary generator" +QS1 acedrg_database 12 "data source" +QS1 rdkit 2023.03.3 "Chemoinformatics tool" +QS1 servalcat 0.4.120 'optimization tool' diff --git a/q/QSD.cif b/q/QSD.cif index 8a044e34d..5d3b5c36b 100644 --- a/q/QSD.cif +++ b/q/QSD.cif @@ -7,146 +7,209 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -QSD QSD (2R)-2-{[2-(4-cyanophenyl)ethyl]amino}-N-[5-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-2-phenylacetamide NON-POLYMER 57 33 . +QSD QSD "(2R)-2-{[2-(4-cyanophenyl)ethyl]amino}-N-[5-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-2-phenylacetamide" NON-POLYMER 57 33 . data_comp_QSD loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QSD CAA C CH3 0 36.424 3.744 -7.146 -QSD NAB N NR5 0 35.308 4.353 -7.855 -QSD CAC C CR15 0 35.309 4.890 -9.083 -QSD NAF N NRD5 0 34.090 4.431 -7.285 -QSD CAE C CR15 0 33.300 5.025 -8.165 -QSD CAD C CR5 0 34.025 5.338 -9.328 -QSD CAG C CR6 0 33.571 6.000 -10.565 -QSD CAH C CR16 0 32.478 6.860 -10.558 -QSD NAI N NRD6 0 32.027 7.489 -11.669 -QSD CBG C CR16 0 34.215 5.788 -11.785 -QSD CBF C CR16 0 33.764 6.424 -12.930 -QSD CAJ C CR6 0 32.658 7.270 -12.832 -QSD NAK N NH1 0 32.112 7.977 -13.922 -QSD C C C 0 32.777 8.726 -14.835 -QSD O O O 0 33.941 9.100 -14.689 -QSD CA C CH1 0 32.002 9.117 -16.091 -QSD CAZ C CR6 0 31.394 10.500 -15.899 -QSD CBA C CR16 0 32.210 11.619 -15.778 -QSD CBB C CR16 0 31.661 12.883 -15.605 -QSD CBC C CR16 0 30.290 13.042 -15.554 -QSD CBD C CR16 0 29.468 11.942 -15.674 -QSD CBE C CR16 0 30.015 10.676 -15.847 -QSD N N NT1 0 32.851 9.094 -17.305 -QSD CAP C CH2 0 32.141 9.077 -18.595 -QSD CAQ C CH2 0 32.875 9.909 -19.645 -QSD CAR C CR6 0 32.989 11.364 -19.252 -QSD CAS C CR16 0 34.203 11.901 -18.834 -QSD CAT C CR16 0 34.316 13.221 -18.475 -QSD CAU C CR6 0 33.203 14.051 -18.527 -QSD CAX C CSP 0 33.317 15.438 -18.152 -QSD NAY N NSP 0 33.517 16.533 -17.852 -QSD CAV C CR16 0 31.981 13.539 -18.941 -QSD CAW C CR16 0 31.883 12.204 -19.299 -QSD H1 H H 0 36.155 3.516 -6.242 -QSD H2 H H 0 37.163 4.370 -7.114 -QSD H3 H H 0 36.699 2.942 -7.613 -QSD H4 H H 0 36.040 4.950 -9.674 -QSD H5 H H 0 32.387 5.202 -8.010 -QSD H6 H H 0 32.028 7.017 -9.741 -QSD H7 H H 0 34.956 5.212 -11.831 -QSD H8 H H 0 34.202 6.281 -13.758 -QSD H9 H H 0 31.242 7.926 -14.002 -QSD H10 H H 0 31.265 8.459 -16.225 -QSD H11 H H 0 33.148 11.518 -15.812 -QSD H12 H H 0 32.226 13.634 -15.523 -QSD H13 H H 0 29.918 13.901 -15.436 -QSD H14 H H 0 28.531 12.048 -15.640 -QSD H15 H H 0 29.445 9.929 -15.929 -QSD H16 H H 0 33.368 8.330 -17.266 -QSD H18 H H 0 31.232 9.431 -18.483 -QSD H19 H H 0 32.069 8.151 -18.913 -QSD H20 H H 0 32.395 9.841 -20.498 -QSD H21 H H 0 33.773 9.536 -19.777 -QSD H22 H H 0 34.963 11.345 -18.796 -QSD H23 H H 0 35.149 13.560 -18.196 -QSD H24 H H 0 31.220 14.093 -18.979 -QSD H25 H H 0 31.052 11.858 -19.580 +QSD CAA C1 C CH3 0 36.403 3.622 -7.082 +QSD NAB N1 N NH0 0 35.333 4.314 -7.783 +QSD CAC C2 C CR15 0 35.355 4.823 -9.021 +QSD NAF N2 N N20 0 34.140 4.515 -7.197 +QSD CAE C3 C CR15 0 33.411 5.161 -8.093 +QSD CAD C4 C CR5 0 34.104 5.393 -9.283 +QSD CAG C5 C CR6 0 33.653 6.079 -10.509 +QSD CAH C6 C CR16 0 32.364 6.557 -10.657 +QSD NAI N3 N N20 0 31.928 7.184 -11.762 +QSD CBG C7 C CR16 0 34.518 6.270 -11.584 +QSD CBF C8 C CR16 0 34.089 6.918 -12.722 +QSD CAJ C9 C CR6 0 32.768 7.354 -12.789 +QSD NAK N4 N NH1 0 32.182 8.038 -13.878 +QSD C C10 C C 0 32.753 8.628 -14.965 +QSD O O1 O O 0 33.948 8.899 -15.046 +QSD CA C11 C CH1 0 31.822 9.050 -16.124 +QSD CAZ C12 C CR6 0 31.227 10.433 -15.870 +QSD CBA C13 C CR16 0 32.036 11.551 -15.725 +QSD CBB C14 C CR16 0 31.486 12.803 -15.496 +QSD CBC C15 C CR16 0 30.122 12.953 -15.410 +QSD CBD C16 C CR16 0 29.306 11.858 -15.552 +QSD CBE C17 C CR16 0 29.854 10.605 -15.781 +QSD N N5 N N31 0 32.548 8.944 -17.405 +QSD CAP C18 C CH2 0 31.852 9.175 -18.700 +QSD CAQ C19 C CH2 0 32.698 9.962 -19.711 +QSD CAR C20 C CR6 0 32.940 11.406 -19.323 +QSD CAS C21 C CR16 0 34.157 11.807 -18.778 +QSD CAT C22 C CR16 0 34.386 13.111 -18.418 +QSD CAU C23 C CR6 0 33.394 14.060 -18.600 +QSD CAX C24 C CSP 0 33.632 15.430 -18.226 +QSD NAY N6 N NSP 0 33.820 16.517 -17.927 +QSD CAV C25 C CR16 0 32.174 13.691 -19.142 +QSD CAW C26 C CR16 0 31.956 12.374 -19.500 +QSD H1 H1 H H 0 36.336 3.796 -6.136 +QSD H2 H2 H H 0 37.257 3.935 -7.405 +QSD H3 H3 H H 0 36.332 2.673 -7.239 +QSD H4 H4 H H 0 36.080 4.795 -9.607 +QSD H5 H5 H H 0 32.530 5.425 -7.940 +QSD H6 H6 H H 0 31.751 6.444 -9.952 +QSD H7 H7 H H 0 35.404 5.965 -11.533 +QSD H8 H8 H H 0 34.682 7.035 -13.445 +QSD H9 H9 H H 0 31.301 8.094 -13.831 +QSD H10 H10 H H 0 31.085 8.393 -16.147 +QSD H11 H11 H H 0 32.973 11.458 -15.782 +QSD H12 H12 H H 0 32.050 13.554 -15.398 +QSD H13 H13 H H 0 29.748 13.806 -15.254 +QSD H14 H14 H H 0 28.369 11.957 -15.494 +QSD H15 H15 H H 0 29.283 9.860 -15.877 +QSD H16 H16 H H 0 33.264 9.454 -17.321 +QSD H18 H18 H H 0 31.623 8.306 -19.093 +QSD H19 H19 H H 0 31.013 9.662 -18.549 +QSD H20 H20 H H 0 33.559 9.508 -19.819 +QSD H21 H21 H H 0 32.246 9.939 -20.580 +QSD H22 H22 H H 0 34.837 11.165 -18.649 +QSD H23 H23 H H 0 35.219 13.357 -18.050 +QSD H24 H24 H H 0 31.494 14.332 -19.269 +QSD H25 H25 H H 0 31.123 12.125 -19.867 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QSD CAA C(N[5a]C[5a]N[5a])(H)3 +QSD NAB N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CH3){1|C<3>,1|H<1>} +QSD CAC C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(H){1|H<1>,2|C<3>} +QSD NAF N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>} +QSD CAE C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|H<1>,2|C<3>} +QSD CAD C[5a](C[5a]N[5a]H)2(C[6a]C[6a]2){1|C<3>,1|C<4>,1|N<2>,2|H<1>} +QSD CAG C[6a](C[5a]C[5a]2)(C[6a]C[6a]H)(C[6a]N[6a]H){1|C<3>,1|N<2>,1|N<3>,3|H<1>} +QSD CAH C[6a](C[6a]C[5a]C[6a])(N[6a]C[6a])(H){1|H<1>,1|N<3>,3|C<3>} +QSD NAI N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|H<1>,2|C<3>} +QSD CBG C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +QSD CBF C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(H){2|C<3>} +QSD CAJ C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NCH){1|C<3>,2|H<1>} +QSD NAK N(C[6a]C[6a]N[6a])(CCO)(H) +QSD C C(CC[6a]HN)(NC[6a]H)(O) +QSD O O(CCN) +QSD CA C(C[6a]C[6a]2)(CNO)(NCH)(H) +QSD CAZ C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>} +QSD CBA C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +QSD CBB C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +QSD CBC C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +QSD CBD C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +QSD CBE C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +QSD N N(CC[6a]CH)(CCHH)(H) +QSD CAP C(CC[6a]HH)(NCH)(H)2 +QSD CAQ C(C[6a]C[6a]2)(CHHN)(H)2 +QSD CAR C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +QSD CAS C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +QSD CAT C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +QSD CAU C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +QSD CAX C(C[6a]C[6a]2)(N) +QSD NAY N(CC[6a]) +QSD CAV C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +QSD CAW C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +QSD H1 H(CN[5a]HH) +QSD H2 H(CN[5a]HH) +QSD H3 H(CN[5a]HH) +QSD H4 H(C[5a]C[5a]N[5a]) +QSD H5 H(C[5a]C[5a]N[5a]) +QSD H6 H(C[6a]C[6a]N[6a]) +QSD H7 H(C[6a]C[6a]2) +QSD H8 H(C[6a]C[6a]2) +QSD H9 H(NC[6a]C) +QSD H10 H(CC[6a]CN) +QSD H11 H(C[6a]C[6a]2) +QSD H12 H(C[6a]C[6a]2) +QSD H13 H(C[6a]C[6a]2) +QSD H14 H(C[6a]C[6a]2) +QSD H15 H(C[6a]C[6a]2) +QSD H16 H(NCC) +QSD H18 H(CCHN) +QSD H19 H(CCHN) +QSD H20 H(CC[6a]CH) +QSD H21 H(CC[6a]CH) +QSD H22 H(C[6a]C[6a]2) +QSD H23 H(C[6a]C[6a]2) +QSD H24 H(C[6a]C[6a]2) +QSD H25 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -QSD CAQ CAR SINGLE n 1.511 0.0100 1.511 0.0100 -QSD CAP CAQ SINGLE n 1.525 0.0180 1.525 0.0180 -QSD CAR CAS DOUBLE y 1.385 0.0110 1.385 0.0110 -QSD CAR CAW SINGLE y 1.385 0.0110 1.385 0.0110 -QSD CAS CAT SINGLE y 1.369 0.0100 1.369 0.0100 -QSD CAV CAW DOUBLE y 1.383 0.0100 1.383 0.0100 -QSD N CAP SINGLE n 1.469 0.0118 1.469 0.0118 -QSD CAU CAV SINGLE y 1.386 0.0100 1.386 0.0100 -QSD CAT CAU DOUBLE y 1.386 0.0100 1.386 0.0100 -QSD CAU CAX SINGLE n 1.441 0.0112 1.441 0.0112 -QSD CAX NAY TRIPLE n 1.149 0.0200 1.149 0.0200 -QSD CA N SINGLE n 1.478 0.0127 1.478 0.0127 -QSD CA CAZ SINGLE n 1.522 0.0100 1.522 0.0100 -QSD C CA SINGLE n 1.521 0.0150 1.521 0.0150 -QSD CAZ CBE SINGLE y 1.386 0.0100 1.386 0.0100 -QSD CBD CBE DOUBLE y 1.386 0.0100 1.386 0.0100 -QSD CAZ CBA DOUBLE y 1.386 0.0100 1.386 0.0100 -QSD CBC CBD SINGLE y 1.374 0.0127 1.374 0.0127 -QSD CBA CBB SINGLE y 1.386 0.0100 1.386 0.0100 -QSD CBB CBC DOUBLE y 1.376 0.0124 1.376 0.0124 -QSD C O DOUBLE n 1.230 0.0104 1.230 0.0104 -QSD NAK C SINGLE n 1.352 0.0110 1.352 0.0110 -QSD CAJ NAK SINGLE n 1.408 0.0106 1.408 0.0106 -QSD CBF CAJ DOUBLE y 1.393 0.0105 1.393 0.0105 -QSD NAI CAJ SINGLE y 1.337 0.0100 1.337 0.0100 -QSD CBG CBF SINGLE y 1.383 0.0100 1.383 0.0100 -QSD CAH NAI DOUBLE y 1.339 0.0170 1.339 0.0170 +QSD CAQ CAR SINGLE n 1.511 0.0105 1.511 0.0105 +QSD CAP CAQ SINGLE n 1.522 0.0182 1.522 0.0182 +QSD CAR CAS DOUBLE y 1.390 0.0116 1.390 0.0116 +QSD CAR CAW SINGLE y 1.390 0.0116 1.390 0.0116 +QSD CAS CAT SINGLE y 1.372 0.0100 1.372 0.0100 +QSD CAV CAW DOUBLE y 1.382 0.0100 1.382 0.0100 +QSD N CAP SINGLE n 1.465 0.0153 1.465 0.0153 +QSD CAU CAV SINGLE y 1.386 0.0113 1.386 0.0113 +QSD CAT CAU DOUBLE y 1.386 0.0113 1.386 0.0113 +QSD CAU CAX SINGLE n 1.440 0.0107 1.440 0.0107 +QSD CAX NAY TRIPLE n 1.143 0.0104 1.143 0.0104 +QSD CA N SINGLE n 1.466 0.0106 1.466 0.0106 +QSD CA CAZ SINGLE n 1.520 0.0100 1.520 0.0100 +QSD C CA SINGLE n 1.539 0.0111 1.539 0.0111 +QSD CAZ CBE SINGLE y 1.384 0.0116 1.384 0.0116 +QSD CBD CBE DOUBLE y 1.386 0.0131 1.386 0.0131 +QSD CAZ CBA DOUBLE y 1.384 0.0116 1.384 0.0116 +QSD CBC CBD SINGLE y 1.375 0.0155 1.375 0.0155 +QSD CBA CBB SINGLE y 1.386 0.0131 1.386 0.0131 +QSD CBB CBC DOUBLE y 1.376 0.0151 1.376 0.0151 +QSD C O DOUBLE n 1.227 0.0106 1.227 0.0106 +QSD NAK C SINGLE n 1.353 0.0111 1.353 0.0111 +QSD CAJ NAK SINGLE n 1.406 0.0100 1.406 0.0100 +QSD CBF CAJ DOUBLE y 1.392 0.0109 1.392 0.0109 +QSD NAI CAJ SINGLE y 1.336 0.0112 1.336 0.0112 +QSD CBG CBF SINGLE y 1.381 0.0100 1.381 0.0100 +QSD CAH NAI DOUBLE y 1.341 0.0100 1.341 0.0100 QSD CAG CBG DOUBLE y 1.391 0.0100 1.391 0.0100 -QSD CAG CAH SINGLE y 1.386 0.0100 1.386 0.0100 -QSD CAD CAG SINGLE n 1.472 0.0100 1.472 0.0100 -QSD CAC CAD DOUBLE y 1.391 0.0200 1.391 0.0200 -QSD CAE CAD SINGLE y 1.407 0.0109 1.407 0.0109 -QSD NAB CAC SINGLE y 1.340 0.0100 1.340 0.0100 -QSD NAF CAE DOUBLE y 1.322 0.0100 1.322 0.0100 +QSD CAG CAH SINGLE y 1.379 0.0100 1.379 0.0100 +QSD CAD CAG SINGLE n 1.467 0.0100 1.467 0.0100 +QSD CAC CAD DOUBLE y 1.390 0.0200 1.390 0.0200 +QSD CAE CAD SINGLE y 1.395 0.0100 1.395 0.0100 +QSD NAB CAC SINGLE y 1.339 0.0100 1.339 0.0100 +QSD NAF CAE DOUBLE y 1.324 0.0100 1.324 0.0100 QSD NAB NAF SINGLE y 1.344 0.0100 1.344 0.0100 -QSD CAA NAB SINGLE n 1.455 0.0100 1.455 0.0100 -QSD CAA H1 SINGLE n 1.089 0.0100 0.969 0.0184 -QSD CAA H2 SINGLE n 1.089 0.0100 0.969 0.0184 -QSD CAA H3 SINGLE n 1.089 0.0100 0.969 0.0184 -QSD CAC H4 SINGLE n 1.082 0.0130 0.942 0.0200 -QSD CAE H5 SINGLE n 1.082 0.0130 0.943 0.0100 -QSD CAH H6 SINGLE n 1.082 0.0130 0.945 0.0181 -QSD CBG H7 SINGLE n 1.082 0.0130 0.940 0.0175 -QSD CBF H8 SINGLE n 1.082 0.0130 0.948 0.0187 -QSD NAK H9 SINGLE n 1.016 0.0100 0.874 0.0200 -QSD CA H10 SINGLE n 1.089 0.0100 0.997 0.0200 -QSD CBA H11 SINGLE n 1.082 0.0130 0.944 0.0174 -QSD CBB H12 SINGLE n 1.082 0.0130 0.944 0.0175 -QSD CBC H13 SINGLE n 1.082 0.0130 0.944 0.0161 -QSD CBD H14 SINGLE n 1.082 0.0130 0.944 0.0175 -QSD CBE H15 SINGLE n 1.082 0.0130 0.944 0.0174 -QSD N H16 SINGLE n 1.036 0.0160 0.922 0.0200 -QSD CAP H18 SINGLE n 1.089 0.0100 0.982 0.0143 -QSD CAP H19 SINGLE n 1.089 0.0100 0.982 0.0143 -QSD CAQ H20 SINGLE n 1.089 0.0100 0.981 0.0158 -QSD CAQ H21 SINGLE n 1.089 0.0100 0.981 0.0158 -QSD CAS H22 SINGLE n 1.082 0.0130 0.943 0.0173 -QSD CAT H23 SINGLE n 1.082 0.0130 0.941 0.0168 -QSD CAV H24 SINGLE n 1.082 0.0130 0.941 0.0168 -QSD CAW H25 SINGLE n 1.082 0.0130 0.943 0.0173 +QSD CAA NAB SINGLE n 1.454 0.0100 1.454 0.0100 +QSD CAA H1 SINGLE n 1.092 0.0100 0.965 0.0145 +QSD CAA H2 SINGLE n 1.092 0.0100 0.965 0.0145 +QSD CAA H3 SINGLE n 1.092 0.0100 0.965 0.0145 +QSD CAC H4 SINGLE n 1.085 0.0150 0.932 0.0100 +QSD CAE H5 SINGLE n 1.085 0.0150 0.932 0.0100 +QSD CAH H6 SINGLE n 1.085 0.0150 0.941 0.0144 +QSD CBG H7 SINGLE n 1.085 0.0150 0.939 0.0150 +QSD CBF H8 SINGLE n 1.085 0.0150 0.944 0.0160 +QSD NAK H9 SINGLE n 1.013 0.0120 0.879 0.0200 +QSD CA H10 SINGLE n 1.092 0.0100 0.987 0.0115 +QSD CBA H11 SINGLE n 1.085 0.0150 0.944 0.0143 +QSD CBB H12 SINGLE n 1.085 0.0150 0.944 0.0180 +QSD CBC H13 SINGLE n 1.085 0.0150 0.944 0.0170 +QSD CBD H14 SINGLE n 1.085 0.0150 0.944 0.0180 +QSD CBE H15 SINGLE n 1.085 0.0150 0.944 0.0143 +QSD N H16 SINGLE n 1.018 0.0520 0.874 0.0200 +QSD CAP H18 SINGLE n 1.092 0.0100 0.981 0.0146 +QSD CAP H19 SINGLE n 1.092 0.0100 0.981 0.0146 +QSD CAQ H20 SINGLE n 1.092 0.0100 0.979 0.0139 +QSD CAQ H21 SINGLE n 1.092 0.0100 0.979 0.0139 +QSD CAS H22 SINGLE n 1.085 0.0150 0.944 0.0143 +QSD CAT H23 SINGLE n 1.085 0.0150 0.943 0.0163 +QSD CAV H24 SINGLE n 1.085 0.0150 0.943 0.0163 +QSD CAW H25 SINGLE n 1.085 0.0150 0.944 0.0143 loop_ _chem_comp_angle.comp_id @@ -155,105 +218,105 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QSD NAB CAA H1 109.261 2.53 -QSD NAB CAA H2 109.261 2.53 -QSD NAB CAA H3 109.261 2.53 -QSD H1 CAA H2 109.466 1.50 -QSD H1 CAA H3 109.466 1.50 -QSD H2 CAA H3 109.466 1.50 -QSD CAC NAB NAF 111.036 1.50 -QSD CAC NAB CAA 128.220 1.50 -QSD NAF NAB CAA 120.744 1.50 -QSD CAD CAC NAB 107.587 1.50 -QSD CAD CAC H4 125.876 1.51 -QSD NAB CAC H4 126.537 2.21 -QSD CAE NAF NAB 105.048 1.50 -QSD CAD CAE NAF 109.837 1.50 -QSD CAD CAE H5 126.567 3.00 -QSD NAF CAE H5 123.596 2.33 -QSD CAG CAD CAC 124.811 1.77 -QSD CAG CAD CAE 128.698 2.56 -QSD CAC CAD CAE 106.492 1.50 -QSD CBG CAG CAH 117.726 1.50 -QSD CBG CAG CAD 121.253 1.50 -QSD CAH CAG CAD 121.020 1.60 -QSD NAI CAH CAG 122.617 1.50 -QSD NAI CAH H6 118.580 1.50 -QSD CAG CAH H6 118.803 1.50 -QSD CAJ NAI CAH 117.970 1.50 -QSD CBF CBG CAG 120.314 1.50 -QSD CBF CBG H7 119.948 1.50 -QSD CAG CBG H7 119.738 1.50 -QSD CAJ CBF CBG 118.842 1.50 -QSD CAJ CBF H8 121.140 1.50 -QSD CBG CBF H8 120.018 1.50 -QSD NAK CAJ CBF 123.822 1.59 -QSD NAK CAJ NAI 113.646 1.50 -QSD CBF CAJ NAI 122.531 1.50 -QSD C NAK CAJ 127.770 1.50 -QSD C NAK H9 116.773 1.95 -QSD CAJ NAK H9 115.457 1.55 -QSD CA C O 120.715 1.50 -QSD CA C NAK 115.335 1.80 -QSD O C NAK 123.949 1.50 -QSD N CA CAZ 110.394 2.07 -QSD N CA C 112.134 2.59 -QSD N CA H10 107.854 1.50 -QSD CAZ CA C 110.517 2.35 -QSD CAZ CA H10 108.370 1.59 -QSD C CA H10 108.160 1.50 -QSD CA CAZ CBE 120.770 1.50 -QSD CA CAZ CBA 120.770 1.50 -QSD CBE CAZ CBA 118.460 1.50 -QSD CAZ CBA CBB 120.588 1.50 -QSD CAZ CBA H11 119.682 1.50 -QSD CBB CBA H11 119.730 1.50 -QSD CBA CBB CBC 120.216 1.50 +QSD NAB CAA H1 109.677 1.73 +QSD NAB CAA H2 109.677 1.73 +QSD NAB CAA H3 109.677 1.73 +QSD H1 CAA H2 109.386 2.49 +QSD H1 CAA H3 109.386 2.49 +QSD H2 CAA H3 109.386 2.49 +QSD CAC NAB NAF 110.707 1.50 +QSD CAC NAB CAA 128.252 1.50 +QSD NAF NAB CAA 121.042 1.50 +QSD CAD CAC NAB 107.769 1.50 +QSD CAD CAC H4 125.814 1.50 +QSD NAB CAC H4 126.417 3.00 +QSD CAE NAF NAB 104.754 1.50 +QSD CAD CAE NAF 112.490 1.50 +QSD CAD CAE H5 124.036 3.00 +QSD NAF CAE H5 123.473 1.50 +QSD CAG CAD CAC 126.932 3.00 +QSD CAG CAD CAE 128.789 3.00 +QSD CAC CAD CAE 104.279 1.50 +QSD CBG CAG CAH 117.571 1.50 +QSD CBG CAG CAD 120.693 1.66 +QSD CAH CAG CAD 121.736 2.22 +QSD NAI CAH CAG 122.619 1.50 +QSD NAI CAH H6 118.204 1.50 +QSD CAG CAH H6 119.177 1.50 +QSD CAJ NAI CAH 118.064 1.50 +QSD CBF CBG CAG 120.359 1.50 +QSD CBF CBG H7 119.942 1.50 +QSD CAG CBG H7 119.699 1.50 +QSD CAJ CBF CBG 118.891 1.50 +QSD CAJ CBF H8 121.087 1.50 +QSD CBG CBF H8 120.022 1.50 +QSD NAK CAJ CBF 123.959 2.29 +QSD NAK CAJ NAI 113.545 1.50 +QSD CBF CAJ NAI 122.496 1.50 +QSD C NAK CAJ 127.659 2.35 +QSD C NAK H9 116.739 3.00 +QSD CAJ NAK H9 115.601 2.27 +QSD CA C O 120.889 1.93 +QSD CA C NAK 115.145 3.00 +QSD O C NAK 123.967 1.84 +QSD N CA CAZ 111.847 1.50 +QSD N CA C 110.169 3.00 +QSD N CA H10 107.802 1.50 +QSD CAZ CA C 110.898 3.00 +QSD CAZ CA H10 108.017 1.50 +QSD C CA H10 107.536 2.51 +QSD CA CAZ CBE 120.770 2.13 +QSD CA CAZ CBA 120.770 2.13 +QSD CBE CAZ CBA 118.461 1.50 +QSD CAZ CBA CBB 120.630 1.50 +QSD CAZ CBA H11 119.655 1.50 +QSD CBB CBA H11 119.715 1.50 +QSD CBA CBB CBC 120.196 1.50 QSD CBA CBB H12 119.847 1.50 -QSD CBC CBB H12 119.938 1.50 -QSD CBD CBC CBB 119.933 1.50 -QSD CBD CBC H13 120.033 1.50 -QSD CBB CBC H13 120.033 1.50 -QSD CBE CBD CBC 120.216 1.50 +QSD CBC CBB H12 119.957 1.50 +QSD CBD CBC CBB 119.888 1.50 +QSD CBD CBC H13 120.056 1.50 +QSD CBB CBC H13 120.056 1.50 +QSD CBE CBD CBC 120.196 1.50 QSD CBE CBD H14 119.847 1.50 -QSD CBC CBD H14 119.938 1.50 -QSD CAZ CBE CBD 120.588 1.50 -QSD CAZ CBE H15 119.682 1.50 -QSD CBD CBE H15 119.730 1.50 -QSD CAP N CA 112.615 2.70 -QSD CAP N H16 108.280 3.00 -QSD CA N H16 106.499 3.00 -QSD CAQ CAP N 111.644 2.18 -QSD CAQ CAP H18 109.189 1.50 -QSD CAQ CAP H19 109.189 1.50 -QSD N CAP H18 109.402 1.50 -QSD N CAP H19 109.402 1.50 -QSD H18 CAP H19 108.162 1.50 -QSD CAR CAQ CAP 112.139 1.84 -QSD CAR CAQ H20 109.239 1.50 -QSD CAR CAQ H21 109.239 1.50 -QSD CAP CAQ H20 109.025 1.50 -QSD CAP CAQ H21 109.025 1.50 -QSD H20 CAQ H21 107.823 1.50 -QSD CAQ CAR CAS 121.016 1.50 -QSD CAQ CAR CAW 121.016 1.50 -QSD CAS CAR CAW 117.969 1.50 -QSD CAR CAS CAT 121.153 1.50 -QSD CAR CAS H22 119.348 1.50 -QSD CAT CAS H22 119.498 1.50 -QSD CAS CAT CAU 119.818 1.50 -QSD CAS CAT H23 119.828 1.50 -QSD CAU CAT H23 120.354 1.50 -QSD CAV CAU CAT 120.088 1.50 -QSD CAV CAU CAX 119.956 1.50 -QSD CAT CAU CAX 119.956 1.50 -QSD CAU CAX NAY 177.968 1.50 -QSD CAW CAV CAU 119.818 1.50 -QSD CAW CAV H24 119.828 1.50 -QSD CAU CAV H24 120.354 1.50 -QSD CAR CAW CAV 121.153 1.50 -QSD CAR CAW H25 119.348 1.50 -QSD CAV CAW H25 119.498 1.50 +QSD CBC CBD H14 119.957 1.50 +QSD CAZ CBE CBD 120.630 1.50 +QSD CAZ CBE H15 119.655 1.50 +QSD CBD CBE H15 119.715 1.50 +QSD CAP N CA 112.451 3.00 +QSD CAP N H16 108.653 3.00 +QSD CA N H16 107.184 3.00 +QSD CAQ CAP N 110.731 2.06 +QSD CAQ CAP H18 109.173 1.50 +QSD CAQ CAP H19 109.173 1.50 +QSD N CAP H18 109.328 1.50 +QSD N CAP H19 109.328 1.50 +QSD H18 CAP H19 108.141 1.50 +QSD CAR CAQ CAP 112.595 3.00 +QSD CAR CAQ H20 109.203 1.50 +QSD CAR CAQ H21 109.203 1.50 +QSD CAP CAQ H20 108.963 1.50 +QSD CAP CAQ H21 108.963 1.50 +QSD H20 CAQ H21 107.848 1.76 +QSD CAQ CAR CAS 120.982 1.98 +QSD CAQ CAR CAW 120.982 1.98 +QSD CAS CAR CAW 118.036 1.50 +QSD CAR CAS CAT 121.181 1.50 +QSD CAR CAS H22 119.334 1.50 +QSD CAT CAS H22 119.485 1.50 +QSD CAS CAT CAU 119.760 1.50 +QSD CAS CAT H23 119.882 1.50 +QSD CAU CAT H23 120.359 1.50 +QSD CAV CAU CAT 120.083 1.50 +QSD CAV CAU CAX 119.958 1.50 +QSD CAT CAU CAX 119.958 1.50 +QSD CAU CAX NAY 180.000 3.00 +QSD CAW CAV CAU 119.760 1.50 +QSD CAW CAV H24 119.882 1.50 +QSD CAU CAV H24 120.359 1.50 +QSD CAR CAW CAV 121.181 1.50 +QSD CAR CAW H25 119.334 1.50 +QSD CAV CAW H25 119.485 1.50 loop_ _chem_comp_tor.comp_id @@ -265,40 +328,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QSD sp2_sp3_19 CAC NAB CAA H1 150.000 10.0 6 -QSD const_25 NAK CAJ CBF CBG 180.000 10.0 2 -QSD sp2_sp2_5 CBF CAJ NAK C 180.000 5.0 2 -QSD sp2_sp2_1 CA C NAK CAJ 180.000 5.0 2 -QSD sp2_sp3_13 O C CA N 0.000 10.0 6 -QSD sp2_sp3_7 CBE CAZ CA N 150.000 10.0 6 -QSD sp3_sp3_19 C CA N CAP 180.000 10.0 3 -QSD const_77 CA CAZ CBA CBB 180.000 10.0 2 -QSD const_53 CA CAZ CBE CBD 180.000 10.0 2 -QSD const_67 CAZ CBA CBB CBC 0.000 10.0 2 -QSD const_63 CBA CBB CBC CBD 0.000 10.0 2 -QSD const_59 CBB CBC CBD CBE 0.000 10.0 2 -QSD const_sp2_sp2_2 CAD CAC NAB CAA 180.000 5.0 2 -QSD const_84 CAA NAB NAF CAE 180.000 10.0 2 -QSD const_55 CBC CBD CBE CAZ 0.000 10.0 2 -QSD sp3_sp3_10 CAQ CAP N CA 180.000 10.0 3 -QSD sp3_sp3_1 N CAP CAQ CAR 180.000 10.0 3 -QSD sp2_sp3_2 CAS CAR CAQ CAP -90.000 10.0 6 -QSD const_33 CAQ CAR CAS CAT 180.000 10.0 2 -QSD const_73 CAQ CAR CAW CAV 180.000 10.0 2 -QSD const_35 CAR CAS CAT CAU 0.000 10.0 2 -QSD const_40 CAS CAT CAU CAX 180.000 10.0 2 -QSD other_tor_1 NAY CAX CAU CAV 90.000 10.0 1 -QSD const_45 CAX CAU CAV CAW 180.000 10.0 2 -QSD const_sp2_sp2_6 NAB CAC CAD CAG 180.000 5.0 2 -QSD const_47 CAU CAV CAW CAR 0.000 10.0 2 -QSD const_13 CAD CAE NAF NAB 0.000 10.0 2 -QSD const_11 CAG CAD CAE NAF 180.000 10.0 2 -QSD sp2_sp2_9 CAC CAD CAG CBG 180.000 5.0 2 -QSD const_79 CBG CAG CAH NAI 0.000 10.0 2 -QSD const_15 CAH CAG CBG CBF 0.000 10.0 2 -QSD const_29 CAG CAH NAI CAJ 0.000 10.0 2 -QSD const_28 NAK CAJ NAI CAH 180.000 10.0 2 -QSD const_19 CAJ CBF CBG CAG 0.000 10.0 2 +QSD sp2_sp3_1 CAC NAB CAA H1 150.000 20.0 6 +QSD const_0 NAK CAJ CBF CBG 180.000 0.0 1 +QSD sp2_sp2_1 CBF CAJ NAK C 180.000 5.0 2 +QSD sp2_sp2_2 CA C NAK CAJ 180.000 5.0 2 +QSD sp2_sp3_2 O C CA N 0.000 20.0 6 +QSD sp2_sp3_3 CBE CAZ CA N 150.000 20.0 6 +QSD sp3_sp3_1 C CA N CAP 180.000 10.0 3 +QSD const_1 CA CAZ CBA CBB 180.000 0.0 1 +QSD const_2 CA CAZ CBE CBD 180.000 0.0 1 +QSD const_3 CAZ CBA CBB CBC 0.000 0.0 1 +QSD const_4 CBA CBB CBC CBD 0.000 0.0 1 +QSD const_5 CBB CBC CBD CBE 0.000 0.0 1 +QSD const_6 CAD CAC NAB CAA 180.000 0.0 1 +QSD const_7 CAA NAB NAF CAE 180.000 0.0 1 +QSD const_8 CBC CBD CBE CAZ 0.000 0.0 1 +QSD sp3_sp3_2 CAQ CAP N CA 180.000 10.0 3 +QSD sp3_sp3_3 N CAP CAQ CAR 180.000 10.0 3 +QSD sp2_sp3_4 CAS CAR CAQ CAP -90.000 20.0 6 +QSD const_9 CAQ CAR CAS CAT 180.000 0.0 1 +QSD const_10 CAQ CAR CAW CAV 180.000 0.0 1 +QSD const_11 CAR CAS CAT CAU 0.000 0.0 1 +QSD const_12 CAS CAT CAU CAX 180.000 0.0 1 +QSD const_13 CAX CAU CAV CAW 180.000 0.0 1 +QSD const_14 NAB CAC CAD CAG 180.000 0.0 1 +QSD const_15 CAU CAV CAW CAR 0.000 0.0 1 +QSD const_16 CAD CAE NAF NAB 0.000 0.0 1 +QSD const_17 CAG CAD CAE NAF 180.000 0.0 1 +QSD sp2_sp2_3 CAC CAD CAG CBG 180.000 5.0 2 +QSD const_18 CBG CAG CAH NAI 0.000 0.0 1 +QSD const_19 CAH CAG CBG CBF 0.000 0.0 1 +QSD const_20 CAG CAH NAI CAJ 0.000 0.0 1 +QSD const_21 NAK CAJ NAI CAH 180.000 0.0 1 +QSD const_22 CAJ CBF CBG CAG 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -308,8 +370,8 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -QSD chir_1 CA N C CAZ negative -QSD chir_2 N CA CAP H16 both +QSD chir_1 CA N C CAZ negative +QSD chir_2 N CA CAP H16 both loop_ _chem_comp_plane_atom.comp_id @@ -322,12 +384,12 @@ QSD plan-1 CAH 0.020 QSD plan-1 CAJ 0.020 QSD plan-1 CBF 0.020 QSD plan-1 CBG 0.020 -QSD plan-1 H6 0.020 -QSD plan-1 H7 0.020 -QSD plan-1 H8 0.020 +QSD plan-1 H6 0.020 +QSD plan-1 H7 0.020 +QSD plan-1 H8 0.020 QSD plan-1 NAI 0.020 QSD plan-1 NAK 0.020 -QSD plan-2 CA 0.020 +QSD plan-2 CA 0.020 QSD plan-2 CAZ 0.020 QSD plan-2 CBA 0.020 QSD plan-2 CBB 0.020 @@ -344,8 +406,8 @@ QSD plan-3 CAC 0.020 QSD plan-3 CAD 0.020 QSD plan-3 CAE 0.020 QSD plan-3 CAG 0.020 -QSD plan-3 H4 0.020 -QSD plan-3 H5 0.020 +QSD plan-3 H4 0.020 +QSD plan-3 H5 0.020 QSD plan-3 NAB 0.020 QSD plan-3 NAF 0.020 QSD plan-4 CAQ 0.020 @@ -360,14 +422,43 @@ QSD plan-4 H22 0.020 QSD plan-4 H23 0.020 QSD plan-4 H24 0.020 QSD plan-4 H25 0.020 -QSD plan-5 C 0.020 +QSD plan-5 C 0.020 QSD plan-5 CAJ 0.020 -QSD plan-5 H9 0.020 +QSD plan-5 H9 0.020 QSD plan-5 NAK 0.020 -QSD plan-6 C 0.020 -QSD plan-6 CA 0.020 +QSD plan-6 C 0.020 +QSD plan-6 CA 0.020 QSD plan-6 NAK 0.020 -QSD plan-6 O 0.020 +QSD plan-6 O 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QSD ring-1 CAG YES +QSD ring-1 CAH YES +QSD ring-1 NAI YES +QSD ring-1 CBG YES +QSD ring-1 CBF YES +QSD ring-1 CAJ YES +QSD ring-2 CAZ YES +QSD ring-2 CBA YES +QSD ring-2 CBB YES +QSD ring-2 CBC YES +QSD ring-2 CBD YES +QSD ring-2 CBE YES +QSD ring-3 NAB YES +QSD ring-3 CAC YES +QSD ring-3 NAF YES +QSD ring-3 CAE YES +QSD ring-3 CAD YES +QSD ring-4 CAR YES +QSD ring-4 CAS YES +QSD ring-4 CAT YES +QSD ring-4 CAU YES +QSD ring-4 CAV YES +QSD ring-4 CAW YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -375,20 +466,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -QSD SMILES ACDLabs 12.01 Cn1ncc(c1)c2cnc(cc2)NC(=O)C(c3ccccc3)NCCc4ccc(C#N)cc4 -QSD InChI InChI 1.03 InChI=1S/C26H24N6O/c1-32-18-23(17-30-32)22-11-12-24(29-16-22)31-26(33)25(21-5-3-2-4-6-21)28-14-13-19-7-9-20(15-27)10-8-19/h2-12,16-18,25,28H,13-14H2,1H3,(H,29,31,33)/t25-/m1/s1 -QSD InChIKey InChI 1.03 ZJGMOHOOSGHFMJ-RUZDIDTESA-N -QSD SMILES_CANONICAL CACTVS 3.385 Cn1cc(cn1)c2ccc(NC(=O)[C@H](NCCc3ccc(cc3)C#N)c4ccccc4)nc2 -QSD SMILES CACTVS 3.385 Cn1cc(cn1)c2ccc(NC(=O)[CH](NCCc3ccc(cc3)C#N)c4ccccc4)nc2 -QSD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cn1cc(cn1)c2ccc(nc2)NC(=O)[C@@H](c3ccccc3)NCCc4ccc(cc4)C#N -QSD SMILES "OpenEye OEToolkits" 2.0.7 Cn1cc(cn1)c2ccc(nc2)NC(=O)C(c3ccccc3)NCCc4ccc(cc4)C#N +QSD SMILES ACDLabs 12.01 "Cn1ncc(c1)c2cnc(cc2)NC(=O)C(c3ccccc3)NCCc4ccc(C#N)cc4" +QSD InChI InChI 1.03 "InChI=1S/C26H24N6O/c1-32-18-23(17-30-32)22-11-12-24(29-16-22)31-26(33)25(21-5-3-2-4-6-21)28-14-13-19-7-9-20(15-27)10-8-19/h2-12,16-18,25,28H,13-14H2,1H3,(H,29,31,33)/t25-/m1/s1" +QSD InChIKey InChI 1.03 ZJGMOHOOSGHFMJ-RUZDIDTESA-N +QSD SMILES_CANONICAL CACTVS 3.385 "Cn1cc(cn1)c2ccc(NC(=O)[C@H](NCCc3ccc(cc3)C#N)c4ccccc4)nc2" +QSD SMILES CACTVS 3.385 "Cn1cc(cn1)c2ccc(NC(=O)[CH](NCCc3ccc(cc3)C#N)c4ccccc4)nc2" +QSD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cc(cn1)c2ccc(nc2)NC(=O)[C@@H](c3ccccc3)NCCc4ccc(cc4)C#N" +QSD SMILES "OpenEye OEToolkits" 2.0.7 "Cn1cc(cn1)c2ccc(nc2)NC(=O)C(c3ccccc3)NCCc4ccc(cc4)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -QSD acedrg 243 "dictionary generator" -QSD acedrg_database 11 "data source" -QSD rdkit 2017.03.2 "Chemoinformatics tool" -QSD refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QSD acedrg 326 "dictionary generator" +QSD acedrg_database 12 "data source" +QSD rdkit 2023.03.3 "Chemoinformatics tool" +QSD servalcat 0.4.120 'optimization tool' diff --git a/q/QWJ.cif b/q/QWJ.cif index ed71c34e9..23bf9de50 100644 --- a/q/QWJ.cif +++ b/q/QWJ.cif @@ -13,124 +13,180 @@ data_comp_QWJ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QWJ C4 C CH1 0 62.172 24.044 10.819 -QWJ C3 C CH1 0 62.782 24.851 11.959 -QWJ C5 C CH1 0 63.019 24.208 9.555 -QWJ C1 C CH1 0 63.801 26.364 10.243 -QWJ C2 C CH1 0 63.018 26.304 11.552 -QWJ C6 C CH2 0 62.419 23.527 8.337 -QWJ C10 C CH1 0 66.789 28.243 6.086 -QWJ C9 C CH1 0 65.766 29.366 6.191 -QWJ C11 C CH1 0 66.183 26.922 6.568 -QWJ C7 C CH1 0 64.610 28.054 7.981 -QWJ C8 C CH1 0 65.134 29.428 7.581 -QWJ C12 C CH2 0 67.186 25.795 6.630 -QWJ C13 C CH2 0 68.561 23.661 5.460 -QWJ C14 C CSP 0 69.928 24.131 5.665 -QWJ C15 C CSP 0 71.009 24.560 5.842 -QWJ O5 O O2 0 63.140 25.606 9.239 -QWJ O2 O OH1 0 63.748 26.956 12.586 -QWJ O3 O OH1 0 61.943 24.796 13.112 -QWJ O4 O OH1 0 60.842 24.492 10.560 -QWJ O6 O OH1 0 63.383 23.382 7.296 -QWJ O11 O O2 0 65.652 27.091 7.898 -QWJ O8 O OH1 0 64.067 30.370 7.557 -QWJ O9 O OH1 0 66.381 30.615 5.882 -QWJ O10 O OH1 0 67.222 28.097 4.734 -QWJ S1 S S2 0 63.966 28.077 9.675 -QWJ S12 S S2 0 67.478 25.032 5.023 -QWJ HC4 H H 0 62.150 23.092 11.075 -QWJ HC3 H H 0 63.659 24.449 12.190 -QWJ HC5 H H 0 63.919 23.833 9.723 -QWJ HC1 H H 0 64.713 25.986 10.388 -QWJ HC2 H H 0 62.143 26.755 11.442 -QWJ HC6B H H 0 61.664 24.058 8.006 -QWJ HC6A H H 0 62.082 22.643 8.592 -QWJ HC10 H H 0 67.567 28.468 6.649 -QWJ HC9 H H 0 65.045 29.198 5.531 -QWJ HC11 H H 0 65.448 26.665 5.958 -QWJ HC7 H H 0 63.873 27.790 7.362 -QWJ HC8 H H 0 65.817 29.732 8.232 -QWJ H12B H H 0 66.863 25.097 7.240 -QWJ H12A H H 0 68.042 26.135 6.967 -QWJ H13A H H 0 68.228 23.242 6.279 -QWJ H13B H H 0 68.542 23.000 4.739 -QWJ HC15 H H 0 71.880 24.929 5.944 -QWJ HO2 H H 0 63.295 27.024 13.290 -QWJ HO3 H H 0 61.195 25.135 12.930 -QWJ HO4 H H 0 60.294 24.032 11.003 -QWJ HO6 H H 0 62.987 23.326 6.549 -QWJ HO8 H H 0 63.764 30.515 8.327 -QWJ HO9 H H 0 65.786 31.159 5.641 -QWJ HO10 H H 0 66.572 27.900 4.237 +QWJ C4 C1 C CH1 0 62.195 24.007 10.725 +QWJ C3 C2 C CH1 0 62.823 24.763 11.913 +QWJ C5 C3 C CH1 0 63.018 24.217 9.444 +QWJ C1 C4 C CH1 0 63.889 26.382 10.290 +QWJ C2 C5 C CH1 0 63.114 26.243 11.603 +QWJ C6 C6 C CH2 0 62.386 23.703 8.159 +QWJ C10 C7 C CH1 0 66.740 28.219 6.041 +QWJ C9 C8 C CH1 0 65.755 29.384 6.208 +QWJ C11 C9 C CH1 0 66.172 26.894 6.578 +QWJ C7 C10 C CH1 0 64.580 28.107 8.045 +QWJ C8 C11 C CH1 0 65.135 29.468 7.611 +QWJ C12 C12 C CH2 0 67.150 25.742 6.715 +QWJ C13 C13 C CH2 0 68.577 23.592 5.631 +QWJ C14 C14 C CSP 0 69.897 24.218 5.541 +QWJ C15 C15 C CSP 0 70.955 24.727 5.467 +QWJ O5 O1 O O2 0 63.236 25.638 9.250 +QWJ O2 O2 O OH1 0 63.889 26.821 12.654 +QWJ O3 O3 O OH1 0 61.955 24.642 13.043 +QWJ O4 O4 O OH1 0 60.839 24.420 10.536 +QWJ O6 O5 O OH1 0 63.267 23.863 7.053 +QWJ O11 O6 O O2 0 65.590 27.102 7.885 +QWJ O8 O7 O OH1 0 64.107 30.458 7.555 +QWJ O9 O8 O OH1 0 66.445 30.594 5.890 +QWJ O10 O9 O OH1 0 67.029 28.129 4.645 +QWJ S1 S1 S S2 0 64.030 28.117 9.775 +QWJ S12 S2 S S2 0 67.230 24.722 5.219 +QWJ HC4 HC4 H H 0 62.182 23.036 10.939 +QWJ HC3 HC3 H H 0 63.683 24.323 12.140 +QWJ HC5 HC5 H H 0 63.900 23.765 9.560 +QWJ HC1 HC1 H H 0 64.807 26.024 10.416 +QWJ HC2 HC2 H H 0 62.255 26.731 11.534 +QWJ HC6B HC6B H H 0 62.164 22.745 8.259 +QWJ HC6A HC6A H H 0 61.550 24.198 7.980 +QWJ HC10 HC10 H H 0 67.582 28.441 6.522 +QWJ HC9 HC9 H H 0 65.019 29.265 5.553 +QWJ HC11 HC11 H H 0 65.488 26.593 5.982 +QWJ HC7 HC7 H H 0 63.800 27.877 7.476 +QWJ HC8 HC8 H H 0 65.829 29.763 8.252 +QWJ H12B H12B H H 0 68.053 26.071 6.918 +QWJ H12A H12A H H 0 66.874 25.170 7.463 +QWJ H13A H13A H H 0 68.429 23.246 6.539 +QWJ H13B H13B H H 0 68.530 22.820 5.025 +QWJ HC15 HC15 H H 0 71.812 25.139 5.406 +QWJ HO2 HO2 H H 0 63.430 26.942 13.350 +QWJ HO3 HO3 H H 0 62.351 24.862 13.754 +QWJ HO4 HO4 H H 0 60.345 24.147 11.161 +QWJ HO6 HO6 H H 0 62.893 23.574 6.351 +QWJ HO8 HO8 H H 0 63.833 30.666 8.324 +QWJ HO9 HO9 H H 0 65.903 31.232 5.785 +QWJ HO10 HO10 H H 0 67.732 27.688 4.497 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QWJ C4 C[6](C[6]C[6]HO)(C[6]O[6]CH)(OH)(H){1|C<4>,1|H<1>,1|O<2>} +QWJ C3 C[6](C[6]C[6]HO)2(OH)(H){1|C<4>,1|O<2>,1|S<2>,2|H<1>} +QWJ C5 C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|O<2>,1|S<2>,2|H<1>} +QWJ C1 C[6](C[6]C[6]HO)(O[6]C[6])(SC[6])(H){1|O<2>,2|C<4>,2|H<1>} +QWJ C2 C[6](C[6]C[6]HO)(C[6]O[6]HS)(OH)(H){1|C<4>,1|H<1>,1|O<2>} +QWJ C6 C(C[6]C[6]O[6]H)(OH)(H)2 +QWJ C10 C[6](C[6]C[6]HO)(C[6]O[6]CH)(OH)(H){1|C<4>,1|H<1>,1|O<2>} +QWJ C9 C[6](C[6]C[6]HO)2(OH)(H){1|C<4>,1|O<2>,1|S<2>,2|H<1>} +QWJ C11 C[6](C[6]C[6]HO)(O[6]C[6])(CHHS)(H){1|C<4>,1|O<2>,1|S<2>,2|H<1>} +QWJ C7 C[6](C[6]C[6]HO)(O[6]C[6])(SC[6])(H){1|O<2>,2|C<4>,2|H<1>} +QWJ C8 C[6](C[6]C[6]HO)(C[6]O[6]HS)(OH)(H){1|C<4>,1|H<1>,1|O<2>} +QWJ C12 C(C[6]C[6]O[6]H)(SC)(H)2 +QWJ C13 C(CC)(SC)(H)2 +QWJ C14 C(CHHS)(CH) +QWJ C15 C(CC)(H) +QWJ O5 O[6](C[6]C[6]CH)(C[6]C[6]HS){1|C<4>,2|H<1>,2|O<2>} +QWJ O2 O(C[6]C[6]2H)(H) +QWJ O3 O(C[6]C[6]2H)(H) +QWJ O4 O(C[6]C[6]2H)(H) +QWJ O6 O(CC[6]HH)(H) +QWJ O11 O[6](C[6]C[6]CH)(C[6]C[6]HS){1|C<4>,2|H<1>,2|O<2>} +QWJ O8 O(C[6]C[6]2H)(H) +QWJ O9 O(C[6]C[6]2H)(H) +QWJ O10 O(C[6]C[6]2H)(H) +QWJ S1 S(C[6]C[6]O[6]H)2 +QWJ S12 S(CC[6]HH)(CCHH) +QWJ HC4 H(C[6]C[6]2O) +QWJ HC3 H(C[6]C[6]2O) +QWJ HC5 H(C[6]C[6]O[6]C) +QWJ HC1 H(C[6]C[6]O[6]S) +QWJ HC2 H(C[6]C[6]2O) +QWJ HC6B H(CC[6]HO) +QWJ HC6A H(CC[6]HO) +QWJ HC10 H(C[6]C[6]2O) +QWJ HC9 H(C[6]C[6]2O) +QWJ HC11 H(C[6]C[6]O[6]C) +QWJ HC7 H(C[6]C[6]O[6]S) +QWJ HC8 H(C[6]C[6]2O) +QWJ H12B H(CC[6]HS) +QWJ H12A H(CC[6]HS) +QWJ H13A H(CCHS) +QWJ H13B H(CCHS) +QWJ HC15 H(CC) +QWJ HO2 H(OC[6]) +QWJ HO3 H(OC[6]) +QWJ HO4 H(OC[6]) +QWJ HO6 H(OC) +QWJ HO8 H(OC[6]) +QWJ HO9 H(OC[6]) +QWJ HO10 H(OC[6]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -QWJ C14 C15 TRIPLE n 1.176 0.0123 1.176 0.0123 -QWJ C10 O10 SINGLE n 1.425 0.0176 1.425 0.0176 -QWJ C13 C14 SINGLE n 1.460 0.0100 1.460 0.0100 -QWJ C13 S12 SINGLE n 1.801 0.0139 1.801 0.0139 -QWJ C12 S12 SINGLE n 1.803 0.0143 1.803 0.0143 -QWJ C9 O9 SINGLE n 1.426 0.0132 1.426 0.0132 -QWJ C10 C9 SINGLE n 1.518 0.0183 1.518 0.0183 -QWJ C10 C11 SINGLE n 1.524 0.0192 1.524 0.0192 -QWJ C9 C8 SINGLE n 1.526 0.0100 1.526 0.0100 -QWJ C11 C12 SINGLE n 1.509 0.0120 1.509 0.0120 -QWJ C11 O11 SINGLE n 1.437 0.0151 1.437 0.0151 -QWJ C6 O6 SINGLE n 1.426 0.0200 1.426 0.0200 -QWJ C8 O8 SINGLE n 1.423 0.0100 1.423 0.0100 -QWJ C7 C8 SINGLE n 1.522 0.0128 1.522 0.0128 -QWJ C5 C6 SINGLE n 1.518 0.0122 1.518 0.0122 -QWJ C7 O11 SINGLE n 1.419 0.0100 1.419 0.0100 -QWJ C7 S1 SINGLE n 1.812 0.0185 1.812 0.0185 -QWJ C5 O5 SINGLE n 1.436 0.0100 1.436 0.0100 -QWJ C1 O5 SINGLE n 1.419 0.0100 1.419 0.0100 -QWJ C4 C5 SINGLE n 1.524 0.0200 1.524 0.0200 -QWJ C1 S1 SINGLE n 1.812 0.0185 1.812 0.0185 -QWJ C1 C2 SINGLE n 1.522 0.0128 1.522 0.0128 -QWJ C4 O4 SINGLE n 1.425 0.0176 1.425 0.0176 -QWJ C4 C3 SINGLE n 1.518 0.0183 1.518 0.0183 -QWJ C3 C2 SINGLE n 1.526 0.0100 1.526 0.0100 -QWJ C2 O2 SINGLE n 1.423 0.0100 1.423 0.0100 -QWJ C3 O3 SINGLE n 1.426 0.0132 1.426 0.0132 -QWJ C4 HC4 SINGLE n 1.089 0.0100 0.986 0.0131 -QWJ C3 HC3 SINGLE n 1.089 0.0100 0.992 0.0105 -QWJ C5 HC5 SINGLE n 1.089 0.0100 0.989 0.0131 -QWJ C1 HC1 SINGLE n 1.089 0.0100 0.998 0.0100 -QWJ C2 HC2 SINGLE n 1.089 0.0100 0.991 0.0104 -QWJ C6 HC6B SINGLE n 1.089 0.0100 0.980 0.0184 -QWJ C6 HC6A SINGLE n 1.089 0.0100 0.980 0.0184 -QWJ C10 HC10 SINGLE n 1.089 0.0100 0.986 0.0131 -QWJ C9 HC9 SINGLE n 1.089 0.0100 0.992 0.0105 -QWJ C11 HC11 SINGLE n 1.089 0.0100 0.989 0.0172 -QWJ C7 HC7 SINGLE n 1.089 0.0100 0.998 0.0100 -QWJ C8 HC8 SINGLE n 1.089 0.0100 0.991 0.0104 -QWJ C12 H12B SINGLE n 1.089 0.0100 0.981 0.0167 -QWJ C12 H12A SINGLE n 1.089 0.0100 0.981 0.0167 -QWJ C13 H13A SINGLE n 1.089 0.0100 0.978 0.0131 -QWJ C13 H13B SINGLE n 1.089 0.0100 0.978 0.0131 -QWJ C15 HC15 SINGLE n 1.048 0.0100 0.950 0.0200 -QWJ O2 HO2 SINGLE n 0.970 0.0120 0.841 0.0200 -QWJ O3 HO3 SINGLE n 0.970 0.0120 0.841 0.0200 -QWJ O4 HO4 SINGLE n 0.970 0.0120 0.841 0.0200 -QWJ O6 HO6 SINGLE n 0.970 0.0120 0.848 0.0200 -QWJ O8 HO8 SINGLE n 0.970 0.0120 0.841 0.0200 -QWJ O9 HO9 SINGLE n 0.970 0.0120 0.841 0.0200 -QWJ O10 HO10 SINGLE n 0.970 0.0120 0.841 0.0200 +QWJ C14 C15 TRIPLE n 1.177 0.0139 1.177 0.0139 +QWJ C10 O10 SINGLE n 1.426 0.0100 1.426 0.0100 +QWJ C13 C14 SINGLE n 1.464 0.0122 1.464 0.0122 +QWJ C13 S12 SINGLE n 1.806 0.0125 1.806 0.0125 +QWJ C12 S12 SINGLE n 1.811 0.0123 1.811 0.0123 +QWJ C9 O9 SINGLE n 1.424 0.0186 1.424 0.0186 +QWJ C10 C9 SINGLE n 1.517 0.0155 1.517 0.0155 +QWJ C10 C11 SINGLE n 1.528 0.0100 1.528 0.0100 +QWJ C9 C8 SINGLE n 1.520 0.0137 1.520 0.0137 +QWJ C11 C12 SINGLE n 1.512 0.0100 1.512 0.0100 +QWJ C11 O11 SINGLE n 1.439 0.0100 1.439 0.0100 +QWJ C6 O6 SINGLE n 1.422 0.0156 1.422 0.0156 +QWJ C8 O8 SINGLE n 1.427 0.0100 1.427 0.0100 +QWJ C7 C8 SINGLE n 1.524 0.0118 1.524 0.0118 +QWJ C5 C6 SINGLE n 1.518 0.0106 1.518 0.0106 +QWJ C7 O11 SINGLE n 1.419 0.0151 1.419 0.0151 +QWJ C7 S1 SINGLE n 1.810 0.0173 1.810 0.0173 +QWJ C5 O5 SINGLE n 1.439 0.0122 1.439 0.0122 +QWJ C1 O5 SINGLE n 1.419 0.0151 1.419 0.0151 +QWJ C4 C5 SINGLE n 1.527 0.0100 1.527 0.0100 +QWJ C1 S1 SINGLE n 1.810 0.0173 1.810 0.0173 +QWJ C1 C2 SINGLE n 1.524 0.0118 1.524 0.0118 +QWJ C4 O4 SINGLE n 1.426 0.0100 1.426 0.0100 +QWJ C4 C3 SINGLE n 1.517 0.0155 1.517 0.0155 +QWJ C3 C2 SINGLE n 1.520 0.0137 1.520 0.0137 +QWJ C2 O2 SINGLE n 1.427 0.0100 1.427 0.0100 +QWJ C3 O3 SINGLE n 1.424 0.0186 1.424 0.0186 +QWJ C4 HC4 SINGLE n 1.092 0.0100 0.995 0.0100 +QWJ C3 HC3 SINGLE n 1.092 0.0100 0.992 0.0102 +QWJ C5 HC5 SINGLE n 1.092 0.0100 0.997 0.0100 +QWJ C1 HC1 SINGLE n 1.092 0.0100 0.990 0.0193 +QWJ C2 HC2 SINGLE n 1.092 0.0100 0.990 0.0200 +QWJ C6 HC6B SINGLE n 1.092 0.0100 0.988 0.0153 +QWJ C6 HC6A SINGLE n 1.092 0.0100 0.988 0.0153 +QWJ C10 HC10 SINGLE n 1.092 0.0100 0.995 0.0100 +QWJ C9 HC9 SINGLE n 1.092 0.0100 0.992 0.0102 +QWJ C11 HC11 SINGLE n 1.092 0.0100 0.953 0.0200 +QWJ C7 HC7 SINGLE n 1.092 0.0100 0.990 0.0193 +QWJ C8 HC8 SINGLE n 1.092 0.0100 0.990 0.0200 +QWJ C12 H12B SINGLE n 1.092 0.0100 0.981 0.0174 +QWJ C12 H12A SINGLE n 1.092 0.0100 0.981 0.0174 +QWJ C13 H13A SINGLE n 1.092 0.0100 0.983 0.0154 +QWJ C13 H13B SINGLE n 1.092 0.0100 0.983 0.0154 +QWJ C15 HC15 SINGLE n 1.044 0.0220 0.953 0.0200 +QWJ O2 HO2 SINGLE n 0.972 0.0180 0.840 0.0200 +QWJ O3 HO3 SINGLE n 0.972 0.0180 0.840 0.0200 +QWJ O4 HO4 SINGLE n 0.972 0.0180 0.840 0.0200 +QWJ O6 HO6 SINGLE n 0.972 0.0180 0.846 0.0200 +QWJ O8 HO8 SINGLE n 0.972 0.0180 0.840 0.0200 +QWJ O9 HO9 SINGLE n 0.972 0.0180 0.840 0.0200 +QWJ O10 HO10 SINGLE n 0.972 0.0180 0.840 0.0200 loop_ _chem_comp_angle.comp_id @@ -139,97 +195,97 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QWJ C5 C4 O4 109.072 2.07 -QWJ C5 C4 C3 110.272 1.76 -QWJ C5 C4 HC4 109.223 1.50 -QWJ O4 C4 C3 110.101 1.97 -QWJ O4 C4 HC4 109.194 1.50 -QWJ C3 C4 HC4 109.032 1.50 -QWJ C4 C3 C2 111.549 1.50 -QWJ C4 C3 O3 110.243 1.88 -QWJ C4 C3 HC3 108.653 1.50 -QWJ C2 C3 O3 110.104 1.74 -QWJ C2 C3 HC3 108.485 1.50 -QWJ O3 C3 HC3 108.767 1.50 -QWJ C6 C5 O5 107.025 1.50 -QWJ C6 C5 C4 112.996 1.59 -QWJ C6 C5 HC5 109.269 1.50 -QWJ O5 C5 C4 109.433 1.50 -QWJ O5 C5 HC5 109.319 1.60 -QWJ C4 C5 HC5 108.960 1.50 -QWJ O5 C1 S1 109.589 2.37 -QWJ O5 C1 C2 109.854 1.61 -QWJ O5 C1 HC1 108.970 1.50 -QWJ S1 C1 C2 110.176 2.84 -QWJ S1 C1 HC1 108.789 1.50 -QWJ C2 C1 HC1 109.241 1.50 -QWJ C1 C2 C3 110.028 1.50 -QWJ C1 C2 O2 109.843 2.19 -QWJ C1 C2 HC2 109.889 1.50 -QWJ C3 C2 O2 108.809 1.94 -QWJ C3 C2 HC2 108.966 1.50 -QWJ O2 C2 HC2 108.944 1.50 -QWJ O6 C6 C5 111.299 2.09 -QWJ O6 C6 HC6B 109.265 1.50 -QWJ O6 C6 HC6A 109.265 1.50 -QWJ C5 C6 HC6B 109.363 1.50 -QWJ C5 C6 HC6A 109.363 1.50 -QWJ HC6B C6 HC6A 108.155 1.50 -QWJ O10 C10 C9 110.101 1.97 -QWJ O10 C10 C11 109.153 2.02 -QWJ O10 C10 HC10 109.194 1.50 -QWJ C9 C10 C11 110.316 1.64 -QWJ C9 C10 HC10 109.032 1.50 -QWJ C11 C10 HC10 109.550 1.50 -QWJ O9 C9 C10 110.243 1.88 -QWJ O9 C9 C8 110.104 1.74 -QWJ O9 C9 HC9 108.767 1.50 -QWJ C10 C9 C8 111.549 1.50 -QWJ C10 C9 HC9 108.653 1.50 -QWJ C8 C9 HC9 108.485 1.50 -QWJ C10 C11 C12 113.136 1.52 -QWJ C10 C11 O11 109.378 1.54 -QWJ C10 C11 HC11 108.898 1.50 -QWJ C12 C11 O11 107.080 1.59 -QWJ C12 C11 HC11 108.966 1.50 -QWJ O11 C11 HC11 108.995 1.50 -QWJ C8 C7 O11 109.854 1.61 -QWJ C8 C7 S1 110.176 2.84 -QWJ C8 C7 HC7 109.241 1.50 -QWJ O11 C7 S1 109.589 2.37 -QWJ O11 C7 HC7 108.970 1.50 -QWJ S1 C7 HC7 108.789 1.50 -QWJ C9 C8 O8 108.809 1.94 -QWJ C9 C8 C7 110.028 1.50 -QWJ C9 C8 HC8 108.966 1.50 -QWJ O8 C8 C7 109.843 2.19 -QWJ O8 C8 HC8 108.944 1.50 -QWJ C7 C8 HC8 109.889 1.50 -QWJ S12 C12 C11 112.164 3.00 -QWJ S12 C12 H12B 108.061 2.75 -QWJ S12 C12 H12A 108.061 2.75 -QWJ C11 C12 H12B 109.631 1.50 -QWJ C11 C12 H12A 109.631 1.50 -QWJ H12B C12 H12A 108.677 1.79 -QWJ C14 C13 S12 109.471 3.00 -QWJ C14 C13 H13A 109.528 1.50 -QWJ C14 C13 H13B 109.528 1.50 -QWJ S12 C13 H13A 108.611 1.50 -QWJ S12 C13 H13B 108.611 1.50 -QWJ H13A C13 H13B 108.396 1.61 -QWJ C15 C14 C13 177.601 1.50 -QWJ C14 C15 HC15 179.421 1.53 -QWJ C5 O5 C1 113.104 1.50 -QWJ C2 O2 HO2 111.696 3.00 -QWJ C3 O3 HO3 108.895 2.41 -QWJ C4 O4 HO4 109.564 3.00 -QWJ C6 O6 HO6 109.472 2.41 -QWJ C11 O11 C7 113.104 1.50 -QWJ C8 O8 HO8 111.696 3.00 -QWJ C9 O9 HO9 108.895 2.41 -QWJ C10 O10 HO10 109.564 3.00 -QWJ C7 S1 C1 109.471 3.00 -QWJ C13 S12 C12 101.840 1.86 +QWJ C5 C4 O4 109.329 3.00 +QWJ C5 C4 C3 110.197 3.00 +QWJ C5 C4 HC4 109.252 1.51 +QWJ O4 C4 C3 110.004 3.00 +QWJ O4 C4 HC4 109.149 2.76 +QWJ C3 C4 HC4 109.132 1.52 +QWJ C4 C3 C2 111.091 2.00 +QWJ C4 C3 O3 110.389 3.00 +QWJ C4 C3 HC3 108.537 1.50 +QWJ C2 C3 O3 110.379 2.44 +QWJ C2 C3 HC3 108.367 1.50 +QWJ O3 C3 HC3 108.720 1.50 +QWJ C6 C5 O5 106.897 1.50 +QWJ C6 C5 C4 112.967 2.47 +QWJ C6 C5 HC5 109.276 1.50 +QWJ O5 C5 C4 109.225 2.00 +QWJ O5 C5 HC5 109.447 1.50 +QWJ C4 C5 HC5 108.992 1.59 +QWJ O5 C1 S1 109.410 3.00 +QWJ O5 C1 C2 109.859 1.77 +QWJ O5 C1 HC1 109.108 1.50 +QWJ S1 C1 C2 110.431 3.00 +QWJ S1 C1 HC1 108.804 1.50 +QWJ C2 C1 HC1 109.356 1.50 +QWJ C1 C2 C3 109.919 2.19 +QWJ C1 C2 O2 110.142 3.00 +QWJ C1 C2 HC2 109.738 1.50 +QWJ C3 C2 O2 108.371 3.00 +QWJ C3 C2 HC2 109.095 1.50 +QWJ O2 C2 HC2 109.067 1.50 +QWJ O6 C6 C5 111.292 3.00 +QWJ O6 C6 HC6B 109.225 1.50 +QWJ O6 C6 HC6A 109.225 1.50 +QWJ C5 C6 HC6B 109.349 1.50 +QWJ C5 C6 HC6A 109.349 1.50 +QWJ HC6B C6 HC6A 108.216 1.55 +QWJ O10 C10 C9 110.004 3.00 +QWJ O10 C10 C11 109.382 3.00 +QWJ O10 C10 HC10 109.149 2.76 +QWJ C9 C10 C11 110.258 2.49 +QWJ C9 C10 HC10 109.132 1.52 +QWJ C11 C10 HC10 109.597 1.50 +QWJ O9 C9 C10 110.389 3.00 +QWJ O9 C9 C8 110.379 2.44 +QWJ O9 C9 HC9 108.720 1.50 +QWJ C10 C9 C8 111.091 2.00 +QWJ C10 C9 HC9 108.537 1.50 +QWJ C8 C9 HC9 108.367 1.50 +QWJ C10 C11 C12 113.061 2.64 +QWJ C10 C11 O11 109.450 2.26 +QWJ C10 C11 HC11 108.970 1.50 +QWJ C12 C11 O11 109.166 3.00 +QWJ C12 C11 HC11 107.871 3.00 +QWJ O11 C11 HC11 108.974 1.50 +QWJ C8 C7 O11 109.859 1.77 +QWJ C8 C7 S1 110.431 3.00 +QWJ C8 C7 HC7 109.356 1.50 +QWJ O11 C7 S1 109.410 3.00 +QWJ O11 C7 HC7 109.108 1.50 +QWJ S1 C7 HC7 108.804 1.50 +QWJ C9 C8 O8 108.371 3.00 +QWJ C9 C8 C7 109.919 2.19 +QWJ C9 C8 HC8 109.095 1.50 +QWJ O8 C8 C7 110.142 3.00 +QWJ O8 C8 HC8 109.067 1.50 +QWJ C7 C8 HC8 109.738 1.50 +QWJ S12 C12 C11 112.714 3.00 +QWJ S12 C12 H12B 108.908 1.50 +QWJ S12 C12 H12A 108.908 1.50 +QWJ C11 C12 H12B 110.041 3.00 +QWJ C11 C12 H12A 110.041 3.00 +QWJ H12B C12 H12A 109.257 3.00 +QWJ C14 C13 S12 113.273 1.50 +QWJ C14 C13 H13A 109.966 3.00 +QWJ C14 C13 H13B 109.966 3.00 +QWJ S12 C13 H13A 108.395 3.00 +QWJ S12 C13 H13B 108.395 3.00 +QWJ H13A C13 H13B 106.602 2.41 +QWJ C15 C14 C13 180.000 3.00 +QWJ C14 C15 HC15 180.000 3.00 +QWJ C5 O5 C1 113.188 2.58 +QWJ C2 O2 HO2 109.894 3.00 +QWJ C3 O3 HO3 109.046 3.00 +QWJ C4 O4 HO4 109.495 3.00 +QWJ C6 O6 HO6 109.424 3.00 +QWJ C11 O11 C7 113.188 2.58 +QWJ C8 O8 HO8 109.894 3.00 +QWJ C9 O9 HO9 109.046 3.00 +QWJ C10 O10 HO10 109.495 3.00 +QWJ C7 S1 C1 105.575 3.00 +QWJ C13 S12 C12 101.301 1.50 loop_ _chem_comp_tor.comp_id @@ -241,33 +297,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QWJ sp3_sp3_128 O3 C3 C4 O4 -60.000 10.0 3 -QWJ sp3_sp3_121 C5 C4 O4 HO4 180.000 10.0 3 -QWJ sp3_sp3_38 O4 C4 C5 C6 180.000 10.0 3 -QWJ sp3_sp3_103 C9 C8 O8 HO8 180.000 10.0 3 -QWJ sp3_sp3_76 C11 C12 S12 C13 180.000 10.0 3 -QWJ sp3_sp3_70 C15 C14 C13 S12 180.000 10.0 3 -QWJ sp3_sp3_73 C14 C13 S12 C12 180.000 10.0 3 -QWJ other_tor_1 C13 C14 C15 HC15 180.000 10.0 1 -QWJ sp3_sp3_136 C4 C3 O3 HO3 180.000 10.0 3 -QWJ sp3_sp3_62 O2 C2 C3 O3 180.000 10.0 3 -QWJ sp3_sp3_44 C6 C5 O5 C1 180.000 10.0 3 -QWJ sp3_sp3_106 O5 C5 C6 O6 180.000 10.0 3 -QWJ sp3_sp3_47 S1 C1 O5 C5 60.000 10.0 3 -QWJ sp3_sp3_118 O5 C1 S1 C7 180.000 10.0 3 -QWJ sp3_sp3_53 S1 C1 C2 O2 -60.000 10.0 3 -QWJ sp3_sp3_133 C1 C2 O2 HO2 180.000 10.0 3 -QWJ sp3_sp3_100 C5 C6 O6 HO6 180.000 10.0 3 -QWJ sp3_sp3_67 C9 C10 O10 HO10 180.000 10.0 3 -QWJ sp3_sp3_5 O10 C10 C9 O9 -60.000 10.0 3 -QWJ sp3_sp3_86 O10 C10 C11 C12 180.000 10.0 3 -QWJ sp3_sp3_14 O8 C8 C9 O9 180.000 10.0 3 -QWJ sp3_sp3_79 C10 C9 O9 HO9 180.000 10.0 3 -QWJ sp3_sp3_91 C10 C11 C12 S12 180.000 10.0 3 -QWJ sp3_sp3_32 C12 C11 O11 C7 -60.000 10.0 3 -QWJ sp3_sp3_23 S1 C7 C8 O8 -60.000 10.0 3 -QWJ sp3_sp3_29 S1 C7 O11 C11 60.000 10.0 3 -QWJ sp3_sp3_115 C8 C7 S1 C1 180.000 10.0 3 +QWJ sp3_sp3_1 O3 C3 C4 O4 -60.000 10.0 3 +QWJ sp3_sp3_2 C5 C4 O4 HO4 180.000 10.0 3 +QWJ sp3_sp3_3 O4 C4 C5 C6 180.000 10.0 3 +QWJ sp3_sp3_4 C9 C8 O8 HO8 180.000 10.0 3 +QWJ sp3_sp3_5 C11 C12 S12 C13 180.000 10.0 3 +QWJ sp3_sp3_6 C14 C13 S12 C12 180.000 10.0 3 +QWJ sp3_sp3_7 C4 C3 O3 HO3 180.000 10.0 3 +QWJ sp3_sp3_8 O2 C2 C3 O3 180.000 10.0 3 +QWJ sp3_sp3_9 C6 C5 O5 C1 180.000 10.0 3 +QWJ sp3_sp3_10 O5 C5 C6 O6 180.000 10.0 3 +QWJ sp3_sp3_11 S1 C1 O5 C5 60.000 10.0 3 +QWJ sp3_sp3_12 O5 C1 S1 C7 180.000 10.0 3 +QWJ sp3_sp3_13 S1 C1 C2 O2 -60.000 10.0 3 +QWJ sp3_sp3_14 C1 C2 O2 HO2 180.000 10.0 3 +QWJ sp3_sp3_15 C5 C6 O6 HO6 180.000 10.0 3 +QWJ sp3_sp3_16 C9 C10 O10 HO10 180.000 10.0 3 +QWJ sp3_sp3_17 O10 C10 C9 O9 -60.000 10.0 3 +QWJ sp3_sp3_18 O10 C10 C11 C12 180.000 10.0 3 +QWJ sp3_sp3_19 O8 C8 C9 O9 180.000 10.0 3 +QWJ sp3_sp3_20 C10 C9 O9 HO9 180.000 10.0 3 +QWJ sp3_sp3_21 C10 C11 C12 S12 180.000 10.0 3 +QWJ sp3_sp3_22 C12 C11 O11 C7 -60.000 10.0 3 +QWJ sp3_sp3_23 S1 C7 C8 O8 -60.000 10.0 3 +QWJ sp3_sp3_24 S1 C7 O11 C11 60.000 10.0 3 +QWJ sp3_sp3_25 C8 C7 S1 C1 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -277,16 +331,34 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -QWJ chir_1 C4 O4 C5 C3 negative -QWJ chir_2 C3 O3 C2 C4 positive -QWJ chir_3 C5 O5 C4 C6 negative -QWJ chir_4 C1 S1 O5 C2 positive -QWJ chir_5 C2 O2 C1 C3 negative -QWJ chir_6 C10 O10 C11 C9 positive -QWJ chir_7 C9 O9 C8 C10 positive -QWJ chir_8 C11 O11 C12 C10 positive -QWJ chir_9 C7 S1 O11 C8 positive -QWJ chir_10 C8 O8 C7 C9 negative +QWJ chir_1 C4 O4 C5 C3 negative +QWJ chir_2 C3 O3 C2 C4 positive +QWJ chir_3 C5 O5 C4 C6 negative +QWJ chir_4 C1 S1 O5 C2 positive +QWJ chir_5 C2 O2 C1 C3 negative +QWJ chir_6 C10 O10 C11 C9 positive +QWJ chir_7 C9 O9 C8 C10 positive +QWJ chir_8 C11 O11 C12 C10 positive +QWJ chir_9 C7 S1 O11 C8 positive +QWJ chir_10 C8 O8 C7 C9 negative + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QWJ ring-1 C4 NO +QWJ ring-1 C3 NO +QWJ ring-1 C5 NO +QWJ ring-1 C1 NO +QWJ ring-1 C2 NO +QWJ ring-1 O5 NO +QWJ ring-2 C10 NO +QWJ ring-2 C9 NO +QWJ ring-2 C11 NO +QWJ ring-2 C7 NO +QWJ ring-2 C8 NO +QWJ ring-2 O11 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -294,20 +366,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -QWJ SMILES ACDLabs 12.01 C1(C(O)C(C(OC1CO)SC2C(C(C(C(CSCC#C)O2)O)O)O)O)O -QWJ InChI InChI 1.03 InChI=1S/C15H24O9S2/c1-2-3-25-5-7-9(18)11(20)13(22)15(24-7)26-14-12(21)10(19)8(17)6(4-16)23-14/h1,6-22H,3-5H2/t6-,7-,8+,9-,10+,11+,12-,13-,14+,15+/m1/s1 -QWJ InChIKey InChI 1.03 VMLLJSJIKUKSIE-PHOFNFIUSA-N -QWJ SMILES_CANONICAL CACTVS 3.385 OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CSCC#C)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O -QWJ SMILES CACTVS 3.385 OC[CH]1O[CH](S[CH]2O[CH](CSCC#C)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O -QWJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C#CCSC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O -QWJ SMILES "OpenEye OEToolkits" 2.0.7 C#CCSCC1C(C(C(C(O1)SC2C(C(C(C(O2)CO)O)O)O)O)O)O +QWJ SMILES ACDLabs 12.01 "C1(C(O)C(C(OC1CO)SC2C(C(C(C(CSCC#C)O2)O)O)O)O)O" +QWJ InChI InChI 1.03 "InChI=1S/C15H24O9S2/c1-2-3-25-5-7-9(18)11(20)13(22)15(24-7)26-14-12(21)10(19)8(17)6(4-16)23-14/h1,6-22H,3-5H2/t6-,7-,8+,9-,10+,11+,12-,13-,14+,15+/m1/s1" +QWJ InChIKey InChI 1.03 VMLLJSJIKUKSIE-PHOFNFIUSA-N +QWJ SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CSCC#C)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" +QWJ SMILES CACTVS 3.385 "OC[CH]1O[CH](S[CH]2O[CH](CSCC#C)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O" +QWJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C#CCSC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O" +QWJ SMILES "OpenEye OEToolkits" 2.0.7 "C#CCSCC1C(C(C(C(O1)SC2C(C(C(C(O2)CO)O)O)O)O)O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -QWJ acedrg 243 "dictionary generator" -QWJ acedrg_database 11 "data source" -QWJ rdkit 2017.03.2 "Chemoinformatics tool" -QWJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QWJ acedrg 326 "dictionary generator" +QWJ acedrg_database 12 "data source" +QWJ rdkit 2023.03.3 "Chemoinformatics tool" +QWJ servalcat 0.4.120 'optimization tool' diff --git a/q/QYK.cif b/q/QYK.cif index ac50ee38f..057b8b9e6 100644 --- a/q/QYK.cif +++ b/q/QYK.cif @@ -7,70 +7,96 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -QYK QYK 4-azanyl-6-bromanyl-7-methyl-pyrrolo[2,3-d]pyrimidine-5-carbonitrile NON-POLYMER 20 14 . +QYK QYK "4-azanyl-6-bromanyl-7-methyl-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" NON-POLYMER 20 14 . data_comp_QYK loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QYK C1 C CH3 0 43.214 1.732 14.197 -QYK N1 N NR5 0 43.171 3.185 14.305 -QYK C2 C CR5 0 42.763 4.031 13.302 -QYK BR1 BR BR 0 42.197 3.437 11.635 -QYK C3 C CR5 0 42.847 5.336 13.739 -QYK C4 C CSP 0 42.509 6.490 12.978 -QYK N2 N NSP 0 42.218 7.435 12.393 -QYK C5 C CR56 0 43.334 5.306 15.089 -QYK C6 C CR56 0 43.524 3.934 15.403 -QYK N3 N NRD6 0 43.972 3.477 16.579 -QYK C7 C CR16 0 44.231 4.453 17.450 -QYK N4 N NRD6 0 44.102 5.781 17.298 -QYK C8 C CR6 0 43.649 6.238 16.110 -QYK N5 N NH2 0 43.519 7.562 15.955 -QYK H1 H H 0 43.595 1.352 15.001 -QYK H2 H H 0 43.757 1.482 13.435 -QYK H3 H H 0 42.316 1.392 14.075 -QYK H4 H H 0 44.550 4.170 18.293 -QYK H5 H H 0 44.142 8.099 16.259 -QYK H6 H H 0 42.812 7.884 15.549 +QYK C1 C1 C CH3 0 -2.840 -0.864 -0.533 +QYK N1 N1 N NH0 0 -1.587 -0.237 -0.133 +QYK C2 C2 C CR5 0 -1.481 0.774 0.785 +QYK BR1 BR1 BR BR 0 -2.943 1.519 1.683 +QYK C3 C3 C CR5 0 -0.147 1.130 0.924 +QYK C4 C4 C CSP 0 0.356 2.142 1.787 +QYK N2 N2 N NSP 0 0.761 2.956 2.481 +QYK C5 C5 C CR56 0 0.606 0.288 0.039 +QYK C6 C6 C CR56 0 -0.336 -0.547 -0.598 +QYK N3 N3 N N20 0 -0.041 -1.482 -1.503 +QYK C7 C7 C CR16 0 1.261 -1.557 -1.758 +QYK N4 N4 N N20 0 2.266 -0.841 -1.240 +QYK C8 C8 C CR6 0 1.963 0.103 -0.326 +QYK N5 N5 N NH2 0 2.971 0.819 0.192 +QYK H1 H1 H H 0 -2.711 -1.365 -1.351 +QYK H2 H2 H H 0 -3.510 -0.181 -0.686 +QYK H3 H3 H H 0 -3.141 -1.461 0.168 +QYK H4 H4 H H 0 1.514 -2.208 -2.396 +QYK H5 H5 H H 0 3.800 0.667 -0.067 +QYK H6 H6 H H 0 2.820 1.443 0.789 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QYK C1 C(N[5a]C[5a,6a]C[5a])(H)3 +QYK N1 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]Br)(CH3){1|C<2>,2|C<3>} +QYK C2 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(Br){1|C<3>,1|N<2>} +QYK BR1 Br(C[5a]C[5a]N[5a]) +QYK C3 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Br)(CN){1|C<4>,1|N<3>,2|N<2>} +QYK C4 C(C[5a]C[5a,6a]C[5a])(N) +QYK N2 N(CC[5a]) +QYK C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]N){1|Br<1>,1|C<3>,1|C<4>} +QYK C6 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]){1|Br<1>,1|C<2>,1|H<1>,1|N<2>,1|N<3>} +QYK N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,3|C<3>} +QYK C7 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +QYK N4 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){2|C<3>} +QYK C8 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NHH){1|C<2>,1|C<3>,1|H<1>,1|N<2>,1|N<3>} +QYK N5 N(C[6a]C[5a,6a]N[6a])(H)2 +QYK H1 H(CN[5a]HH) +QYK H2 H(CN[5a]HH) +QYK H3 H(CN[5a]HH) +QYK H4 H(C[6a]N[6a]2) +QYK H5 H(NC[6a]H) +QYK H6 H(NC[6a]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -QYK C2 BR1 SINGLE n 1.858 0.0100 1.858 0.0100 -QYK C4 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -QYK C3 C4 SINGLE n 1.423 0.0100 1.423 0.0100 -QYK C2 C3 DOUBLE y 1.379 0.0200 1.379 0.0200 -QYK N1 C2 SINGLE y 1.366 0.0159 1.366 0.0159 -QYK C3 C5 SINGLE y 1.438 0.0100 1.438 0.0100 -QYK C1 N1 SINGLE n 1.456 0.0100 1.456 0.0100 -QYK N1 C6 SINGLE y 1.372 0.0100 1.372 0.0100 -QYK C5 C6 DOUBLE y 1.417 0.0153 1.417 0.0153 -QYK C5 C8 SINGLE y 1.415 0.0100 1.415 0.0100 -QYK C6 N3 SINGLE y 1.334 0.0100 1.334 0.0100 -QYK C8 N5 SINGLE n 1.339 0.0100 1.339 0.0100 -QYK N4 C8 DOUBLE y 1.347 0.0100 1.347 0.0100 -QYK N3 C7 DOUBLE y 1.329 0.0100 1.329 0.0100 -QYK C7 N4 SINGLE y 1.339 0.0100 1.339 0.0100 -QYK C1 H1 SINGLE n 1.089 0.0100 0.968 0.0155 -QYK C1 H2 SINGLE n 1.089 0.0100 0.968 0.0155 -QYK C1 H3 SINGLE n 1.089 0.0100 0.968 0.0155 -QYK C7 H4 SINGLE n 1.082 0.0130 0.945 0.0200 -QYK N5 H5 SINGLE n 1.016 0.0100 0.877 0.0200 -QYK N5 H6 SINGLE n 1.016 0.0100 0.877 0.0200 +QYK C2 BR1 SINGLE n 1.869 0.0150 1.869 0.0150 +QYK C4 N2 TRIPLE n 1.143 0.0100 1.143 0.0100 +QYK C3 C4 SINGLE n 1.422 0.0100 1.422 0.0100 +QYK C2 C3 DOUBLE y 1.391 0.0163 1.391 0.0163 +QYK N1 C2 SINGLE y 1.365 0.0146 1.365 0.0146 +QYK C3 C5 SINGLE y 1.436 0.0100 1.436 0.0100 +QYK C1 N1 SINGLE n 1.455 0.0100 1.455 0.0100 +QYK N1 C6 SINGLE y 1.367 0.0100 1.367 0.0100 +QYK C5 C6 DOUBLE y 1.410 0.0129 1.410 0.0129 +QYK C5 C8 SINGLE y 1.415 0.0100 1.415 0.0100 +QYK C6 N3 SINGLE y 1.333 0.0100 1.333 0.0100 +QYK C8 N5 SINGLE n 1.339 0.0104 1.339 0.0104 +QYK N4 C8 DOUBLE y 1.348 0.0100 1.348 0.0100 +QYK N3 C7 DOUBLE y 1.329 0.0100 1.329 0.0100 +QYK C7 N4 SINGLE y 1.339 0.0100 1.339 0.0100 +QYK C1 H1 SINGLE n 1.092 0.0100 0.969 0.0168 +QYK C1 H2 SINGLE n 1.092 0.0100 0.969 0.0168 +QYK C1 H3 SINGLE n 1.092 0.0100 0.969 0.0168 +QYK C7 H4 SINGLE n 1.085 0.0150 0.946 0.0200 +QYK N5 H5 SINGLE n 1.013 0.0120 0.880 0.0200 +QYK N5 H6 SINGLE n 1.013 0.0120 0.880 0.0200 loop_ _chem_comp_angle.comp_id @@ -79,39 +105,39 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QYK N1 C1 H1 109.510 1.50 -QYK N1 C1 H2 109.510 1.50 -QYK N1 C1 H3 109.510 1.50 -QYK H1 C1 H2 109.427 1.50 -QYK H1 C1 H3 109.427 1.50 -QYK H2 C1 H3 109.427 1.50 -QYK C2 N1 C1 125.405 1.50 -QYK C2 N1 C6 108.290 1.50 -QYK C1 N1 C6 126.304 1.50 -QYK BR1 C2 C3 127.835 1.82 -QYK BR1 C2 N1 123.630 1.50 -QYK C3 C2 N1 108.535 1.99 -QYK C4 C3 C2 125.318 2.24 -QYK C4 C3 C5 126.710 1.50 -QYK C2 C3 C5 107.972 1.50 -QYK N2 C4 C3 178.257 1.50 -QYK C3 C5 C6 106.711 1.50 -QYK C3 C5 C8 136.721 2.28 -QYK C6 C5 C8 116.567 1.50 -QYK N1 C6 C5 108.491 1.50 -QYK N1 C6 N3 126.627 1.50 -QYK C5 C6 N3 124.882 1.50 -QYK C6 N3 C7 112.222 1.50 -QYK N3 C7 N4 129.217 1.50 -QYK N3 C7 H4 115.413 1.50 -QYK N4 C7 H4 115.370 1.50 -QYK C8 N4 C7 117.989 1.50 -QYK C5 C8 N5 122.942 1.50 -QYK C5 C8 N4 119.123 1.50 -QYK N5 C8 N4 117.935 1.50 -QYK C8 N5 H5 119.737 1.50 -QYK C8 N5 H6 119.737 1.50 -QYK H5 N5 H6 120.527 1.88 +QYK N1 C1 H1 109.493 1.50 +QYK N1 C1 H2 109.493 1.50 +QYK N1 C1 H3 109.493 1.50 +QYK H1 C1 H2 109.437 2.37 +QYK H1 C1 H3 109.437 2.37 +QYK H2 C1 H3 109.437 2.37 +QYK C2 N1 C1 125.760 2.38 +QYK C2 N1 C6 107.689 2.38 +QYK C1 N1 C6 126.551 1.50 +QYK BR1 C2 C3 127.887 3.00 +QYK BR1 C2 N1 123.427 1.50 +QYK C3 C2 N1 108.686 2.58 +QYK C4 C3 C2 126.176 3.00 +QYK C4 C3 C5 126.029 2.00 +QYK C2 C3 C5 107.795 1.50 +QYK N2 C4 C3 180.000 3.00 +QYK C3 C5 C6 107.250 1.51 +QYK C3 C5 C8 136.136 3.00 +QYK C6 C5 C8 116.614 1.50 +QYK N1 C6 C5 108.580 1.50 +QYK N1 C6 N3 126.449 1.50 +QYK C5 C6 N3 124.971 1.50 +QYK C6 N3 C7 112.201 1.50 +QYK N3 C7 N4 129.079 1.50 +QYK N3 C7 H4 115.495 1.50 +QYK N4 C7 H4 115.431 1.50 +QYK C8 N4 C7 117.953 1.50 +QYK C5 C8 N5 122.763 1.50 +QYK C5 C8 N4 119.178 1.50 +QYK N5 C8 N4 118.059 1.50 +QYK C8 N5 H5 119.917 3.00 +QYK C8 N5 H6 119.917 3.00 +QYK H5 N5 H6 120.166 3.00 loop_ _chem_comp_tor.comp_id @@ -123,43 +149,65 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QYK sp2_sp3_1 C2 N1 C1 H1 150.000 10.0 6 -QYK const_21 N3 C7 N4 C8 0.000 10.0 2 -QYK const_24 N5 C8 N4 C7 180.000 10.0 2 -QYK sp2_sp2_1 C5 C8 N5 H5 180.000 5.0 2 -QYK const_sp2_sp2_4 BR1 C2 N1 C1 0.000 5.0 2 -QYK const_26 C5 C6 N1 C1 180.000 10.0 2 -QYK const_sp2_sp2_8 BR1 C2 C3 C4 0.000 5.0 2 -QYK other_tor_1 N2 C4 C3 C2 90.000 10.0 1 -QYK const_11 C4 C3 C5 C6 180.000 10.0 2 -QYK const_32 C3 C5 C8 N5 0.000 10.0 2 -QYK const_13 C3 C5 C6 N1 0.000 10.0 2 -QYK const_18 N1 C6 N3 C7 180.000 10.0 2 -QYK const_19 N4 C7 N3 C6 0.000 10.0 2 +QYK sp2_sp3_1 C2 N1 C1 H1 150.000 20.0 6 +QYK const_0 N3 C7 N4 C8 0.000 0.0 1 +QYK const_1 N5 C8 N4 C7 180.000 0.0 1 +QYK sp2_sp2_1 C5 C8 N5 H5 180.000 5.0 2 +QYK const_2 BR1 C2 N1 C1 0.000 0.0 1 +QYK const_3 C5 C6 N1 C1 180.000 0.0 1 +QYK const_4 BR1 C2 C3 C4 0.000 0.0 1 +QYK const_5 C4 C3 C5 C6 180.000 0.0 1 +QYK const_6 C3 C5 C8 N5 0.000 0.0 1 +QYK const_7 C3 C5 C6 N1 0.000 0.0 1 +QYK const_8 N1 C6 N3 C7 180.000 0.0 1 +QYK const_9 N4 C7 N3 C6 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -QYK plan-1 BR1 0.020 -QYK plan-1 C1 0.020 -QYK plan-1 C2 0.020 -QYK plan-1 C3 0.020 -QYK plan-1 C4 0.020 -QYK plan-1 C5 0.020 -QYK plan-1 C6 0.020 -QYK plan-1 C7 0.020 -QYK plan-1 C8 0.020 -QYK plan-1 H4 0.020 -QYK plan-1 N1 0.020 -QYK plan-1 N3 0.020 -QYK plan-1 N4 0.020 -QYK plan-1 N5 0.020 -QYK plan-2 C8 0.020 -QYK plan-2 H5 0.020 -QYK plan-2 H6 0.020 -QYK plan-2 N5 0.020 +QYK plan-1 C3 0.020 +QYK plan-1 C5 0.020 +QYK plan-1 C6 0.020 +QYK plan-1 C7 0.020 +QYK plan-1 C8 0.020 +QYK plan-1 H4 0.020 +QYK plan-1 N1 0.020 +QYK plan-1 N3 0.020 +QYK plan-1 N4 0.020 +QYK plan-1 N5 0.020 +QYK plan-2 BR1 0.020 +QYK plan-2 C1 0.020 +QYK plan-2 C2 0.020 +QYK plan-2 C3 0.020 +QYK plan-2 C4 0.020 +QYK plan-2 C5 0.020 +QYK plan-2 C6 0.020 +QYK plan-2 C8 0.020 +QYK plan-2 N1 0.020 +QYK plan-2 N3 0.020 +QYK plan-3 C8 0.020 +QYK plan-3 H5 0.020 +QYK plan-3 H6 0.020 +QYK plan-3 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QYK ring-1 C5 YES +QYK ring-1 C6 YES +QYK ring-1 N3 YES +QYK ring-1 C7 YES +QYK ring-1 N4 YES +QYK ring-1 C8 YES +QYK ring-2 N1 YES +QYK ring-2 C2 YES +QYK ring-2 C3 YES +QYK ring-2 C5 YES +QYK ring-2 C6 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -167,19 +215,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -QYK InChI InChI 1.03 InChI=1S/C8H6BrN5/c1-14-6(9)4(2-10)5-7(11)12-3-13-8(5)14/h3H,1H3,(H2,11,12,13) -QYK InChIKey InChI 1.03 IUMDMPJAQOGMFA-UHFFFAOYSA-N -QYK SMILES_CANONICAL CACTVS 3.385 Cn1c(Br)c(C#N)c2c(N)ncnc12 -QYK SMILES CACTVS 3.385 Cn1c(Br)c(C#N)c2c(N)ncnc12 -QYK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cn1c2c(c(c1Br)C#N)c(ncn2)N -QYK SMILES "OpenEye OEToolkits" 2.0.7 Cn1c2c(c(c1Br)C#N)c(ncn2)N +QYK InChI InChI 1.03 "InChI=1S/C8H6BrN5/c1-14-6(9)4(2-10)5-7(11)12-3-13-8(5)14/h3H,1H3,(H2,11,12,13)" +QYK InChIKey InChI 1.03 IUMDMPJAQOGMFA-UHFFFAOYSA-N +QYK SMILES_CANONICAL CACTVS 3.385 "Cn1c(Br)c(C#N)c2c(N)ncnc12" +QYK SMILES CACTVS 3.385 "Cn1c(Br)c(C#N)c2c(N)ncnc12" +QYK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c2c(c(c1Br)C#N)c(ncn2)N" +QYK SMILES "OpenEye OEToolkits" 2.0.7 "Cn1c2c(c(c1Br)C#N)c(ncn2)N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -QYK acedrg 243 "dictionary generator" -QYK acedrg_database 11 "data source" -QYK rdkit 2017.03.2 "Chemoinformatics tool" -QYK refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QYK acedrg 326 "dictionary generator" +QYK acedrg_database 12 "data source" +QYK rdkit 2023.03.3 "Chemoinformatics tool" +QYK servalcat 0.4.120 'optimization tool' diff --git a/q/QYW.cif b/q/QYW.cif index 23213e725..4b0872bfb 100644 --- a/q/QYW.cif +++ b/q/QYW.cif @@ -7,89 +7,124 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -QYW QYW 4-azanyl-2-methyl-6-pyridin-3-yl-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile NON-POLYMER 29 19 . +QYW QYW "4-azanyl-2-methyl-6-pyridin-3-yl-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" NON-POLYMER 29 19 . data_comp_QYW loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QYW C1 C CH3 0 45.029 3.960 18.086 -QYW C2 C CR6 0 44.375 4.551 16.879 -QYW N1 N NRD6 0 44.146 5.874 16.869 -QYW C3 C CR6 0 43.555 6.450 15.797 -QYW N2 N NH2 0 43.347 7.772 15.833 -QYW C4 C CR56 0 43.179 5.648 14.689 -QYW C5 C CR56 0 43.465 4.267 14.803 -QYW N3 N NR5 0 43.054 3.618 13.674 -QYW C6 C CR5 0 42.498 4.526 12.798 -QYW C7 C CR5 0 42.562 5.820 13.412 -QYW C8 C CSP 0 42.099 7.048 12.859 -QYW N4 N NSP 0 41.746 8.033 12.384 -QYW C9 C CR6 0 41.968 4.099 11.494 -QYW C10 C CR16 0 41.170 2.966 11.371 -QYW C11 C CR16 0 40.695 2.602 10.123 -QYW C12 C CR16 0 41.028 3.377 9.029 -QYW N5 N NRD6 0 41.795 4.475 9.113 -QYW C13 C CR16 0 42.247 4.813 10.328 -QYW N6 N NRD6 0 44.053 3.721 15.880 -QYW H1 H H 0 45.600 4.625 18.506 -QYW H2 H H 0 45.567 3.195 17.823 -QYW H3 H H 0 44.349 3.674 18.717 -QYW H4 H H 0 43.024 8.143 16.559 -QYW H5 H H 0 43.536 8.261 15.129 -QYW H6 H H 0 43.134 2.752 13.530 -QYW H7 H H 0 40.956 2.454 12.125 -QYW H8 H H 0 40.153 1.838 10.023 -QYW H9 H H 0 40.702 3.126 8.182 -QYW H10 H H 0 42.797 5.596 10.401 +QYW C1 C1 C CH3 0 45.009 3.935 18.077 +QYW C2 C2 C CR6 0 44.359 4.529 16.866 +QYW N1 N1 N N20 0 44.126 5.845 16.869 +QYW C3 C3 C CR6 0 43.543 6.435 15.807 +QYW N2 N2 N NH2 0 43.334 7.759 15.864 +QYW C4 C4 C CR56 0 43.181 5.635 14.691 +QYW C5 C5 C CR56 0 43.479 4.260 14.807 +QYW N3 N3 N NH1 0 43.085 3.611 13.676 +QYW C6 C6 C CR5 0 42.493 4.501 12.797 +QYW C7 C7 C CR5 0 42.580 5.808 13.411 +QYW C8 C8 C CSP 0 42.110 7.051 12.910 +QYW N4 N4 N NSP 0 41.731 8.051 12.507 +QYW C9 C9 C CR6 0 42.005 4.081 11.471 +QYW C10 C10 C CR16 0 41.557 2.777 11.248 +QYW C11 C11 C CR16 0 41.083 2.412 10.002 +QYW C12 C12 C CR16 0 41.036 3.350 9.007 +QYW N5 N5 N N20 0 41.433 4.613 9.182 +QYW C13 C13 C CR16 0 41.882 4.958 10.394 +QYW N6 N6 N N20 0 44.059 3.697 15.868 +QYW H1 H1 H H 0 45.572 4.599 18.502 +QYW H2 H2 H H 0 45.551 3.175 17.815 +QYW H3 H3 H H 0 44.326 3.644 18.700 +QYW H4 H4 H H 0 43.576 8.212 16.581 +QYW H5 H5 H H 0 42.960 8.188 15.200 +QYW H6 H6 H H 0 43.182 2.738 13.547 +QYW H7 H7 H H 0 41.595 2.142 11.936 +QYW H8 H8 H H 0 40.794 1.530 9.841 +QYW H9 H9 H H 0 40.710 3.097 8.161 +QYW H10 H10 H H 0 42.176 5.846 10.510 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QYW C1 C(C[6a]N[6a]2)(H)3 +QYW C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(CH3){1|C<3>,2|N<3>} +QYW N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]C){2|C<3>} +QYW C3 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NHH){1|C<2>,1|C<3>,1|C<4>,1|N<2>,1|N<3>} +QYW N2 N(C[6a]C[5a,6a]N[6a])(H)2 +QYW C4 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]N){1|H<1>,2|C<3>} +QYW C5 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<2>,1|C<3>,1|C<4>,1|N<2>,1|N<3>} +QYW N3 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H){1|C<2>,4|C<3>} +QYW C6 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|C<3>,2|H<1>,2|N<2>} +QYW C7 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CN){1|H<1>,1|N<3>,2|C<3>,2|N<2>} +QYW C8 C(C[5a]C[5a,6a]C[5a])(N) +QYW N4 N(CC[5a]) +QYW C9 C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]H)(C[6a]N[6a]H){1|C<2>,2|H<1>,3|C<3>} +QYW C10 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<3>,1|N<2>,1|N<3>,2|H<1>} +QYW C11 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){2|C<3>} +QYW C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +QYW N5 N[6a](C[6a]C[6a]H)2{1|H<1>,2|C<3>} +QYW C13 C[6a](C[6a]C[5a]C[6a])(N[6a]C[6a])(H){1|N<3>,2|C<3>,2|H<1>} +QYW N6 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]C){1|H<1>,3|C<3>} +QYW H1 H(CC[6a]HH) +QYW H2 H(CC[6a]HH) +QYW H3 H(CC[6a]HH) +QYW H4 H(NC[6a]H) +QYW H5 H(NC[6a]H) +QYW H6 H(N[5a]C[5a,6a]C[5a]) +QYW H7 H(C[6a]C[6a]2) +QYW H8 H(C[6a]C[6a]2) +QYW H9 H(C[6a]C[6a]N[6a]) +QYW H10 H(C[6a]C[6a]N[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -QYW C12 N5 DOUBLE y 1.336 0.0134 1.336 0.0134 -QYW C11 C12 SINGLE y 1.374 0.0152 1.374 0.0152 -QYW N5 C13 SINGLE y 1.336 0.0100 1.336 0.0100 -QYW C10 C11 DOUBLE y 1.380 0.0100 1.380 0.0100 -QYW C9 C13 DOUBLE y 1.392 0.0100 1.392 0.0100 -QYW C9 C10 SINGLE y 1.388 0.0100 1.388 0.0100 -QYW C6 C9 SINGLE n 1.471 0.0100 1.471 0.0100 -QYW C8 N4 TRIPLE n 1.149 0.0200 1.149 0.0200 -QYW C6 C7 DOUBLE y 1.438 0.0200 1.438 0.0200 -QYW N3 C6 SINGLE y 1.375 0.0103 1.375 0.0103 -QYW C7 C8 SINGLE n 1.424 0.0100 1.424 0.0100 -QYW C4 C7 SINGLE y 1.433 0.0100 1.433 0.0100 -QYW C5 N3 SINGLE y 1.362 0.0100 1.362 0.0100 -QYW C4 C5 DOUBLE y 1.417 0.0153 1.417 0.0153 -QYW C3 C4 SINGLE y 1.415 0.0101 1.415 0.0101 -QYW C5 N6 SINGLE y 1.342 0.0100 1.342 0.0100 -QYW C3 N2 SINGLE n 1.339 0.0100 1.339 0.0100 -QYW N1 C3 DOUBLE y 1.346 0.0100 1.346 0.0100 -QYW C2 N6 DOUBLE y 1.334 0.0100 1.334 0.0100 -QYW C2 N1 SINGLE y 1.335 0.0101 1.335 0.0101 -QYW C1 C2 SINGLE n 1.494 0.0100 1.494 0.0100 -QYW C1 H1 SINGLE n 1.089 0.0100 0.971 0.0138 -QYW C1 H2 SINGLE n 1.089 0.0100 0.971 0.0138 -QYW C1 H3 SINGLE n 1.089 0.0100 0.971 0.0138 -QYW N2 H4 SINGLE n 1.016 0.0100 0.877 0.0200 -QYW N2 H5 SINGLE n 1.016 0.0100 0.877 0.0200 -QYW N3 H6 SINGLE n 1.016 0.0100 0.882 0.0200 -QYW C10 H7 SINGLE n 1.082 0.0130 0.936 0.0105 -QYW C11 H8 SINGLE n 1.082 0.0130 0.942 0.0155 -QYW C12 H9 SINGLE n 1.082 0.0130 0.942 0.0166 -QYW C13 H10 SINGLE n 1.082 0.0130 0.959 0.0200 +QYW C12 N5 DOUBLE y 1.337 0.0123 1.337 0.0123 +QYW C11 C12 SINGLE y 1.373 0.0197 1.373 0.0197 +QYW N5 C13 SINGLE y 1.338 0.0100 1.338 0.0100 +QYW C10 C11 DOUBLE y 1.383 0.0100 1.383 0.0100 +QYW C9 C13 DOUBLE y 1.392 0.0100 1.392 0.0100 +QYW C9 C10 SINGLE y 1.393 0.0100 1.393 0.0100 +QYW C6 C9 SINGLE n 1.464 0.0100 1.464 0.0100 +QYW C8 N4 TRIPLE n 1.143 0.0100 1.143 0.0100 +QYW C6 C7 DOUBLE y 1.426 0.0200 1.426 0.0200 +QYW N3 C6 SINGLE y 1.376 0.0120 1.376 0.0120 +QYW C7 C8 SINGLE n 1.419 0.0100 1.419 0.0100 +QYW C4 C7 SINGLE y 1.425 0.0200 1.425 0.0200 +QYW C5 N3 SINGLE y 1.362 0.0100 1.362 0.0100 +QYW C4 C5 DOUBLE y 1.419 0.0163 1.419 0.0163 +QYW C3 C4 SINGLE y 1.416 0.0115 1.416 0.0115 +QYW C5 N6 SINGLE y 1.334 0.0100 1.334 0.0100 +QYW C3 N2 SINGLE n 1.339 0.0104 1.339 0.0104 +QYW N1 C3 DOUBLE y 1.344 0.0138 1.344 0.0138 +QYW C2 N6 DOUBLE y 1.334 0.0159 1.334 0.0159 +QYW C2 N1 SINGLE y 1.336 0.0124 1.336 0.0124 +QYW C1 C2 SINGLE n 1.496 0.0100 1.496 0.0100 +QYW C1 H1 SINGLE n 1.092 0.0100 0.969 0.0178 +QYW C1 H2 SINGLE n 1.092 0.0100 0.969 0.0178 +QYW C1 H3 SINGLE n 1.092 0.0100 0.969 0.0178 +QYW N2 H4 SINGLE n 1.013 0.0120 0.880 0.0200 +QYW N2 H5 SINGLE n 1.013 0.0120 0.880 0.0200 +QYW N3 H6 SINGLE n 1.013 0.0120 0.889 0.0200 +QYW C10 H7 SINGLE n 1.085 0.0150 0.937 0.0115 +QYW C11 H8 SINGLE n 1.085 0.0150 0.941 0.0160 +QYW C12 H9 SINGLE n 1.085 0.0150 0.942 0.0182 +QYW C13 H10 SINGLE n 1.085 0.0150 0.947 0.0200 loop_ _chem_comp_angle.comp_id @@ -98,55 +133,55 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QYW C2 C1 H1 109.546 1.50 -QYW C2 C1 H2 109.546 1.50 -QYW C2 C1 H3 109.546 1.50 -QYW H1 C1 H2 109.397 1.50 -QYW H1 C1 H3 109.397 1.50 -QYW H2 C1 H3 109.397 1.50 -QYW N6 C2 N1 123.403 2.34 -QYW N6 C2 C1 118.189 2.04 -QYW N1 C2 C1 118.408 1.50 -QYW C3 N1 C2 118.058 1.57 -QYW C4 C3 N2 122.782 1.50 -QYW C4 C3 N1 119.087 1.50 -QYW N2 C3 N1 118.131 1.50 -QYW C3 N2 H4 119.737 1.50 -QYW C3 N2 H5 119.737 1.50 -QYW H4 N2 H5 120.527 1.88 -QYW C7 C4 C5 107.001 1.50 -QYW C7 C4 C3 136.467 2.28 -QYW C5 C4 C3 116.531 1.50 -QYW N3 C5 C4 108.745 1.50 -QYW N3 C5 N6 126.409 1.65 -QYW C4 C5 N6 124.846 1.50 -QYW C6 N3 C5 108.306 1.55 -QYW C6 N3 H6 126.008 1.50 -QYW C5 N3 H6 125.686 1.50 -QYW C9 C6 C7 131.064 2.80 -QYW C9 C6 N3 121.428 1.93 -QYW C7 C6 N3 107.508 1.50 -QYW C6 C7 C8 125.750 2.00 -QYW C6 C7 C4 108.441 1.50 -QYW C8 C7 C4 125.809 1.50 -QYW N4 C8 C7 178.257 1.50 -QYW C13 C9 C10 117.308 1.50 -QYW C13 C9 C6 121.300 1.60 -QYW C10 C9 C6 121.392 1.50 -QYW C11 C10 C9 119.118 1.50 -QYW C11 C10 H7 120.420 1.50 -QYW C9 C10 H7 120.462 1.50 -QYW C12 C11 C10 118.948 1.50 -QYW C12 C11 H8 120.613 1.50 -QYW C10 C11 H8 120.439 1.50 -QYW N5 C12 C11 123.295 1.50 -QYW N5 C12 H9 118.125 1.50 -QYW C11 C12 H9 118.580 1.50 -QYW C12 N5 C13 117.043 1.50 -QYW N5 C13 C9 124.288 1.50 -QYW N5 C13 H10 117.842 1.50 -QYW C9 C13 H10 117.870 1.50 -QYW C5 N6 C2 118.074 2.19 +QYW C2 C1 H1 109.470 1.50 +QYW C2 C1 H2 109.470 1.50 +QYW C2 C1 H3 109.470 1.50 +QYW H1 C1 H2 109.432 2.61 +QYW H1 C1 H3 109.432 2.61 +QYW H2 C1 H3 109.432 2.61 +QYW N6 C2 N1 125.112 1.50 +QYW N6 C2 C1 117.143 1.50 +QYW N1 C2 C1 117.745 1.50 +QYW C3 N1 C2 118.385 2.37 +QYW C4 C3 N2 122.542 1.50 +QYW C4 C3 N1 119.132 1.50 +QYW N2 C3 N1 118.327 1.50 +QYW C3 N2 H4 119.917 3.00 +QYW C3 N2 H5 119.917 3.00 +QYW H4 N2 H5 120.166 3.00 +QYW C7 C4 C5 107.366 1.51 +QYW C7 C4 C3 136.066 3.00 +QYW C5 C4 C3 116.567 1.50 +QYW N3 C5 C4 108.609 1.50 +QYW N3 C5 N6 126.466 2.85 +QYW C4 C5 N6 124.924 1.50 +QYW C6 N3 C5 108.835 1.50 +QYW C6 N3 H6 126.205 1.50 +QYW C5 N3 H6 124.965 1.50 +QYW C9 C6 C7 130.391 1.50 +QYW C9 C6 N3 122.339 3.00 +QYW C7 C6 N3 107.270 1.74 +QYW C6 C7 C8 126.619 3.00 +QYW C6 C7 C4 107.914 1.50 +QYW C8 C7 C4 125.467 2.00 +QYW N4 C8 C7 180.000 3.00 +QYW C13 C9 C10 117.174 1.50 +QYW C13 C9 C6 121.719 3.00 +QYW C10 C9 C6 121.107 1.70 +QYW C11 C10 C9 119.534 1.50 +QYW C11 C10 H7 120.255 1.50 +QYW C9 C10 H7 120.211 1.50 +QYW C12 C11 C10 118.916 1.50 +QYW C12 C11 H8 120.590 1.50 +QYW C10 C11 H8 120.494 1.50 +QYW N5 C12 C11 123.074 2.84 +QYW N5 C12 H9 118.249 1.50 +QYW C11 C12 H9 118.677 1.50 +QYW C12 N5 C13 117.221 1.50 +QYW N5 C13 C9 124.083 1.50 +QYW N5 C13 H10 117.941 1.50 +QYW C9 C13 H10 117.977 1.50 +QYW C5 N6 C2 115.879 2.54 loop_ _chem_comp_tor.comp_id @@ -158,61 +193,89 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QYW sp2_sp3_1 N6 C2 C1 H1 150.000 10.0 6 -QYW const_47 C11 C10 C9 C13 0.000 10.0 2 -QYW const_sp2_sp2_1 N5 C13 C9 C10 0.000 5.0 2 -QYW const_13 C9 C10 C11 C12 0.000 10.0 2 -QYW const_sp2_sp2_9 C10 C11 C12 N5 0.000 5.0 2 -QYW const_sp2_sp2_7 C11 C12 N5 C13 0.000 5.0 2 -QYW const_sp2_sp2_5 C9 C13 N5 C12 0.000 5.0 2 -QYW const_18 C1 C2 N6 C5 180.000 10.0 2 -QYW const_52 C1 C2 N1 C3 180.000 10.0 2 -QYW const_30 N2 C3 N1 C2 180.000 10.0 2 -QYW sp2_sp2_5 C4 C3 N2 H4 180.000 5.0 2 -QYW const_28 N2 C3 C4 C7 0.000 10.0 2 -QYW const_21 C7 C4 C5 N3 0.000 10.0 2 -QYW const_32 C5 C4 C7 C8 180.000 10.0 2 -QYW const_20 N3 C5 N6 C2 180.000 10.0 2 -QYW const_43 C4 C5 N3 C6 0.000 10.0 2 -QYW const_41 C9 C6 N3 C5 180.000 10.0 2 -QYW sp2_sp2_1 C7 C6 C9 C13 180.000 5.0 2 -QYW const_38 C9 C6 C7 C8 0.000 10.0 2 -QYW other_tor_1 N4 C8 C7 C6 90.000 10.0 1 +QYW sp2_sp3_1 N6 C2 C1 H1 150.000 20.0 6 +QYW const_0 C11 C10 C9 C13 0.000 0.0 1 +QYW const_1 N5 C13 C9 C10 0.000 0.0 1 +QYW const_2 C9 C10 C11 C12 0.000 0.0 1 +QYW const_3 C10 C11 C12 N5 0.000 0.0 1 +QYW const_4 C11 C12 N5 C13 0.000 0.0 1 +QYW const_5 C9 C13 N5 C12 0.000 0.0 1 +QYW const_6 C1 C2 N6 C5 180.000 0.0 1 +QYW const_7 C1 C2 N1 C3 180.000 0.0 1 +QYW const_8 N2 C3 N1 C2 180.000 0.0 1 +QYW sp2_sp2_1 C4 C3 N2 H4 180.000 5.0 2 +QYW const_9 N2 C3 C4 C7 0.000 0.0 1 +QYW const_10 C7 C4 C5 N3 0.000 0.0 1 +QYW const_11 C5 C4 C7 C8 180.000 0.0 1 +QYW const_12 N3 C5 N6 C2 180.000 0.0 1 +QYW const_13 C4 C5 N3 C6 0.000 0.0 1 +QYW const_14 C9 C6 N3 C5 180.000 0.0 1 +QYW sp2_sp2_2 C7 C6 C9 C13 180.000 5.0 2 +QYW const_15 C9 C6 C7 C8 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -QYW plan-1 C1 0.020 -QYW plan-1 C2 0.020 -QYW plan-1 C3 0.020 -QYW plan-1 C4 0.020 -QYW plan-1 C5 0.020 -QYW plan-1 C6 0.020 -QYW plan-1 C7 0.020 -QYW plan-1 C8 0.020 -QYW plan-1 C9 0.020 -QYW plan-1 H6 0.020 -QYW plan-1 N1 0.020 -QYW plan-1 N2 0.020 -QYW plan-1 N3 0.020 -QYW plan-1 N6 0.020 -QYW plan-2 C10 0.020 -QYW plan-2 C11 0.020 -QYW plan-2 C12 0.020 -QYW plan-2 C13 0.020 -QYW plan-2 C6 0.020 -QYW plan-2 C9 0.020 -QYW plan-2 H10 0.020 -QYW plan-2 H7 0.020 -QYW plan-2 H8 0.020 -QYW plan-2 H9 0.020 -QYW plan-2 N5 0.020 -QYW plan-3 C3 0.020 -QYW plan-3 H4 0.020 -QYW plan-3 H5 0.020 -QYW plan-3 N2 0.020 +QYW plan-1 C10 0.020 +QYW plan-1 C11 0.020 +QYW plan-1 C12 0.020 +QYW plan-1 C13 0.020 +QYW plan-1 C6 0.020 +QYW plan-1 C9 0.020 +QYW plan-1 H10 0.020 +QYW plan-1 H7 0.020 +QYW plan-1 H8 0.020 +QYW plan-1 H9 0.020 +QYW plan-1 N5 0.020 +QYW plan-2 C1 0.020 +QYW plan-2 C2 0.020 +QYW plan-2 C3 0.020 +QYW plan-2 C4 0.020 +QYW plan-2 C5 0.020 +QYW plan-2 C7 0.020 +QYW plan-2 N1 0.020 +QYW plan-2 N2 0.020 +QYW plan-2 N3 0.020 +QYW plan-2 N6 0.020 +QYW plan-3 C3 0.020 +QYW plan-3 C4 0.020 +QYW plan-3 C5 0.020 +QYW plan-3 C6 0.020 +QYW plan-3 C7 0.020 +QYW plan-3 C8 0.020 +QYW plan-3 C9 0.020 +QYW plan-3 H6 0.020 +QYW plan-3 N3 0.020 +QYW plan-3 N6 0.020 +QYW plan-4 C3 0.020 +QYW plan-4 H4 0.020 +QYW plan-4 H5 0.020 +QYW plan-4 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QYW ring-1 C9 YES +QYW ring-1 C10 YES +QYW ring-1 C11 YES +QYW ring-1 C12 YES +QYW ring-1 N5 YES +QYW ring-1 C13 YES +QYW ring-2 C2 YES +QYW ring-2 N1 YES +QYW ring-2 C3 YES +QYW ring-2 C4 YES +QYW ring-2 C5 YES +QYW ring-2 N6 YES +QYW ring-3 C4 YES +QYW ring-3 C5 YES +QYW ring-3 N3 YES +QYW ring-3 C6 YES +QYW ring-3 C7 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -220,19 +283,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -QYW InChI InChI 1.03 InChI=1S/C13H10N6/c1-7-17-12(15)10-9(5-14)11(19-13(10)18-7)8-3-2-4-16-6-8/h2-4,6H,1H3,(H3,15,17,18,19) -QYW InChIKey InChI 1.03 AWVFEGNSWDVVKZ-UHFFFAOYSA-N -QYW SMILES_CANONICAL CACTVS 3.385 Cc1nc(N)c2c([nH]c(c3cccnc3)c2C#N)n1 -QYW SMILES CACTVS 3.385 Cc1nc(N)c2c([nH]c(c3cccnc3)c2C#N)n1 -QYW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1nc(c2c(c([nH]c2n1)c3cccnc3)C#N)N -QYW SMILES "OpenEye OEToolkits" 2.0.7 Cc1nc(c2c(c([nH]c2n1)c3cccnc3)C#N)N +QYW InChI InChI 1.03 "InChI=1S/C13H10N6/c1-7-17-12(15)10-9(5-14)11(19-13(10)18-7)8-3-2-4-16-6-8/h2-4,6H,1H3,(H3,15,17,18,19)" +QYW InChIKey InChI 1.03 AWVFEGNSWDVVKZ-UHFFFAOYSA-N +QYW SMILES_CANONICAL CACTVS 3.385 "Cc1nc(N)c2c([nH]c(c3cccnc3)c2C#N)n1" +QYW SMILES CACTVS 3.385 "Cc1nc(N)c2c([nH]c(c3cccnc3)c2C#N)n1" +QYW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nc(c2c(c([nH]c2n1)c3cccnc3)C#N)N" +QYW SMILES "OpenEye OEToolkits" 2.0.7 "Cc1nc(c2c(c([nH]c2n1)c3cccnc3)C#N)N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -QYW acedrg 243 "dictionary generator" -QYW acedrg_database 11 "data source" -QYW rdkit 2017.03.2 "Chemoinformatics tool" -QYW refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QYW acedrg 326 "dictionary generator" +QYW acedrg_database 12 "data source" +QYW rdkit 2023.03.3 "Chemoinformatics tool" +QYW servalcat 0.4.120 'optimization tool' diff --git a/q/QZ3.cif b/q/QZ3.cif index ff70c6ce7..e10be43b0 100644 --- a/q/QZ3.cif +++ b/q/QZ3.cif @@ -7,121 +7,172 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -QZ3 QZ3 N-[4-(3-CYANO-7-ETHYL-5-METHYL-2-OXO-1H-1,6-NAPHTHYRIDIN-4-YL)PHENYL]METHANESULFONAMIDE NON-POLYMER 45 27 . +QZ3 QZ3 "N-[4-(3-CYANO-7-ETHYL-5-METHYL-2-OXO-1H-1,6-NAPHTHYRIDIN-4-YL)PHENYL]METHANESULFONAMIDE" NON-POLYMER 45 27 . data_comp_QZ3 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QZ3 C15 C CSP 0 -15.701 11.332 8.368 -QZ3 C18 C CR16 0 -17.007 8.099 8.016 -QZ3 C22 C CR16 0 -16.818 9.199 5.912 -QZ3 C19 C CR16 0 -18.311 7.738 7.719 -QZ3 C21 C CR16 0 -18.123 8.848 5.602 -QZ3 C4 C CR16 0 -11.251 7.979 7.323 -QZ3 C17 C CR6 0 -16.230 8.819 7.115 -QZ3 C6 C CR66 0 -13.668 8.305 7.178 -QZ3 C5 C CR66 0 -12.384 8.773 7.561 -QZ3 C20 C CR6 0 -18.881 8.121 6.513 -QZ3 C3 C CR6 0 -11.383 6.742 6.717 -QZ3 C7 C CR6 0 -13.708 7.000 6.552 -QZ3 C11 C CR6 0 -14.602 10.450 8.084 -QZ3 C10 C CR6 0 -14.825 9.196 7.453 -QZ3 C12 C CR6 0 -13.268 10.862 8.446 -QZ3 C9 C CH3 0 -14.948 6.305 6.064 -QZ3 C1 C CH3 0 -9.402 6.280 5.239 -QZ3 C27 C CH3 0 -21.443 10.155 6.159 -QZ3 C2 C CH2 0 -10.204 5.853 6.443 -QZ3 N16 N NSP 0 -16.552 12.069 8.596 -QZ3 N8 N NRD6 0 -12.589 6.280 6.348 -QZ3 N14 N NR6 0 -12.248 10.007 8.165 -QZ3 N23 N NH1 0 -20.228 7.717 6.249 -QZ3 O13 O O 0 -13.022 11.947 8.993 -QZ3 O25 O O 0 -20.969 8.671 4.096 -QZ3 O26 O O 0 -22.621 7.901 5.735 -QZ3 S24 S S3 0 -21.383 8.554 5.457 -QZ3 H18 H H 0 -16.634 7.831 8.839 -QZ3 H22 H H 0 -16.315 9.692 5.285 -QZ3 H19 H H 0 -18.815 7.242 8.341 -QZ3 H21 H H 0 -18.493 9.108 4.779 -QZ3 H4 H H 0 -10.400 8.292 7.578 -QZ3 H91C H H 0 -14.707 5.463 5.647 -QZ3 H92C H H 0 -15.401 6.857 5.409 -QZ3 H93C H H 0 -15.541 6.125 6.809 -QZ3 H11C H H 0 -8.694 5.635 5.075 -QZ3 H12C H H 0 -9.011 7.155 5.404 -QZ3 H13C H H 0 -9.984 6.327 4.462 -QZ3 H271 H H 0 -22.354 10.353 6.425 -QZ3 H272 H H 0 -21.148 10.804 5.503 -QZ3 H273 H H 0 -20.863 10.189 6.934 -QZ3 H21C H H 0 -10.520 4.934 6.305 -QZ3 H22C H H 0 -9.619 5.852 7.230 -QZ3 H14 H H 0 -11.424 10.275 8.395 -QZ3 H23 H H 0 -20.457 6.938 6.542 +QZ3 C15 C15 C CSP 0 0.546 2.463 -2.642 +QZ3 C18 C18 C CR16 0 1.669 1.589 0.006 +QZ3 C22 C22 C CR16 0 1.269 -0.621 -0.749 +QZ3 C19 C19 C CR16 0 2.942 1.231 0.408 +QZ3 C21 C21 C CR16 0 2.540 -0.995 -0.357 +QZ3 C4 C4 C CR16 0 -4.322 0.376 -0.728 +QZ3 C17 C17 C CR6 0 0.772 0.651 -0.498 +QZ3 C6 C6 C CR66 0 -1.870 0.419 -0.491 +QZ3 C5 C5 C CR66 0 -3.080 0.859 -1.144 +QZ3 C20 C20 C CR6 0 3.395 -0.064 0.210 +QZ3 C3 C3 C CR6 0 -4.411 -0.492 0.273 +QZ3 C7 C7 C CR6 0 -2.086 -0.509 0.614 +QZ3 C11 C11 C CR6 0 -0.630 1.876 -2.069 +QZ3 C10 C10 C CR6 0 -0.593 1.032 -0.977 +QZ3 C12 C12 C CR6 0 -1.866 2.274 -2.684 +QZ3 C9 C9 C CH3 0 -1.049 -1.121 1.519 +QZ3 C1 C1 C CH3 0 -6.067 -2.408 0.175 +QZ3 C27 C27 C CH3 0 7.233 -0.798 1.581 +QZ3 C2 C2 C CH2 0 -5.727 -1.048 0.750 +QZ3 N16 N16 N NSP 0 1.479 2.933 -3.107 +QZ3 N8 N8 N N20 0 -3.324 -0.919 0.937 +QZ3 N14 N14 N NH1 0 -3.011 1.747 -2.191 +QZ3 N23 N23 N NH1 0 4.710 -0.495 0.591 +QZ3 O13 O13 O O 0 -1.926 3.063 -3.631 +QZ3 O25 O25 O O 0 5.379 0.625 2.674 +QZ3 O26 O26 O O 0 6.312 1.372 0.532 +QZ3 S24 S24 S S3 0 5.893 0.308 1.383 +QZ3 H18 H18 H H 0 1.373 2.470 0.164 +QZ3 H22 H22 H H 0 0.698 -1.274 -1.118 +QZ3 H19 H19 H H 0 3.507 1.877 0.793 +QZ3 H21 H21 H H 0 2.831 -1.880 -0.493 +QZ3 H4 H4 H H 0 -5.106 0.646 -1.179 +QZ3 H91C H91C H H 0 -1.470 -1.441 2.333 +QZ3 H92C H92C H H 0 -0.382 -0.455 1.750 +QZ3 H93C H93C H H 0 -0.622 -1.866 1.067 +QZ3 H11C H11C H H 0 -6.919 -2.706 0.529 +QZ3 H12C H12C H H 0 -5.376 -3.045 0.418 +QZ3 H13C H13C H H 0 -6.123 -2.347 -0.792 +QZ3 H271 H271 H H 0 7.545 -1.081 0.711 +QZ3 H272 H272 H H 0 6.939 -1.568 2.087 +QZ3 H273 H273 H H 0 7.948 -0.351 2.054 +QZ3 H21C H21C H H 0 -6.446 -0.416 0.529 +QZ3 H22C H22C H H 0 -5.710 -1.112 1.729 +QZ3 H14 H14 H H 0 -3.772 2.002 -2.581 +QZ3 H23 H23 H H 0 4.931 -1.295 0.376 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QZ3 C15 C(C[6a]C[6a]2)(N) +QZ3 C18 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +QZ3 C22 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +QZ3 C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +QZ3 C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +QZ3 C4 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]N[6a]C)(H){1|H<1>,3|C<3>} +QZ3 C17 C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)2{1|C<2>,2|H<1>,4|C<3>} +QZ3 C6 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]2)(C[6a]N[6a]C){1|C<2>,2|H<1>,4|C<3>} +QZ3 C5 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]H){1|N<2>,1|O<1>,2|C<3>,2|C<4>} +QZ3 C20 C[6a](C[6a]C[6a]H)2(NHS){1|C<3>,2|H<1>} +QZ3 C3 C[6a](C[6a]C[6a,6a]H)(N[6a]C[6a])(CCHH){1|C<3>,1|C<4>,1|N<3>} +QZ3 C7 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(CH3){1|C<4>,1|N<3>,3|C<3>} +QZ3 C11 C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(CN){1|H<1>,4|C<3>} +QZ3 C10 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(C[6a]C[6a]C){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|H<1>,3|C<3>} +QZ3 C12 C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(O){3|C<3>} +QZ3 C9 C(C[6a]C[6a,6a]N[6a])(H)3 +QZ3 C1 C(CC[6a]HH)(H)3 +QZ3 C27 C(SNOO)(H)3 +QZ3 C2 C(C[6a]C[6a]N[6a])(CH3)(H)2 +QZ3 N16 N(CC[6a]) +QZ3 N8 N[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]C){1|H<1>,2|C<3>} +QZ3 N14 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(H){1|C<2>,1|H<1>,3|C<3>} +QZ3 N23 N(C[6a]C[6a]2)(SCOO)(H) +QZ3 O13 O(C[6a]C[6a]N[6a]) +QZ3 O25 O(SCNO) +QZ3 O26 O(SCNO) +QZ3 S24 S(NC[6a]H)(CH3)(O)2 +QZ3 H18 H(C[6a]C[6a]2) +QZ3 H22 H(C[6a]C[6a]2) +QZ3 H19 H(C[6a]C[6a]2) +QZ3 H21 H(C[6a]C[6a]2) +QZ3 H4 H(C[6a]C[6a,6a]C[6a]) +QZ3 H91C H(CC[6a]HH) +QZ3 H92C H(CC[6a]HH) +QZ3 H93C H(CC[6a]HH) +QZ3 H11C H(CCHH) +QZ3 H12C H(CCHH) +QZ3 H13C H(CCHH) +QZ3 H271 H(CHHS) +QZ3 H272 H(CHHS) +QZ3 H273 H(CHHS) +QZ3 H21C H(CC[6a]CH) +QZ3 H22C H(CC[6a]CH) +QZ3 H14 H(N[6a]C[6a,6a]C[6a]) +QZ3 H23 H(NC[6a]S) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -QZ3 C15 C11 SINGLE n 1.436 0.0100 1.436 0.0100 -QZ3 C15 N16 TRIPLE n 1.149 0.0200 1.149 0.0200 -QZ3 C18 C19 DOUBLE y 1.382 0.0100 1.382 0.0100 -QZ3 C18 C17 SINGLE y 1.388 0.0100 1.388 0.0100 -QZ3 C22 C21 SINGLE y 1.382 0.0100 1.382 0.0100 -QZ3 C22 C17 DOUBLE y 1.388 0.0100 1.388 0.0100 -QZ3 C19 C20 SINGLE y 1.384 0.0100 1.384 0.0100 -QZ3 C21 C20 DOUBLE y 1.384 0.0100 1.384 0.0100 -QZ3 C4 C5 DOUBLE y 1.402 0.0100 1.402 0.0100 -QZ3 C4 C3 SINGLE y 1.384 0.0126 1.384 0.0126 -QZ3 C17 C10 SINGLE n 1.490 0.0100 1.490 0.0100 -QZ3 C6 C5 SINGLE y 1.409 0.0100 1.409 0.0100 -QZ3 C6 C7 DOUBLE y 1.431 0.0100 1.431 0.0100 -QZ3 C6 C10 SINGLE y 1.418 0.0200 1.418 0.0200 -QZ3 C5 N14 SINGLE y 1.379 0.0100 1.379 0.0100 -QZ3 C20 N23 SINGLE n 1.422 0.0171 1.422 0.0171 -QZ3 C3 C2 SINGLE n 1.501 0.0100 1.501 0.0100 -QZ3 C3 N8 DOUBLE y 1.341 0.0100 1.341 0.0100 -QZ3 C7 C9 SINGLE n 1.499 0.0100 1.499 0.0100 -QZ3 C7 N8 SINGLE y 1.340 0.0103 1.340 0.0103 -QZ3 C11 C10 DOUBLE y 1.402 0.0159 1.402 0.0159 -QZ3 C11 C12 SINGLE y 1.440 0.0100 1.440 0.0100 -QZ3 C12 N14 SINGLE y 1.361 0.0105 1.361 0.0105 -QZ3 C12 O13 DOUBLE n 1.238 0.0100 1.238 0.0100 -QZ3 C1 C2 SINGLE n 1.509 0.0200 1.509 0.0200 -QZ3 C27 S24 SINGLE n 1.750 0.0100 1.750 0.0100 -QZ3 N23 S24 SINGLE n 1.629 0.0128 1.629 0.0128 -QZ3 O25 S24 DOUBLE n 1.427 0.0100 1.427 0.0100 -QZ3 O26 S24 DOUBLE n 1.427 0.0100 1.427 0.0100 -QZ3 C18 H18 SINGLE n 1.082 0.0130 0.943 0.0154 -QZ3 C22 H22 SINGLE n 1.082 0.0130 0.943 0.0154 -QZ3 C19 H19 SINGLE n 1.082 0.0130 0.942 0.0198 -QZ3 C21 H21 SINGLE n 1.082 0.0130 0.942 0.0198 -QZ3 C4 H4 SINGLE n 1.082 0.0130 0.941 0.0186 -QZ3 C9 H91C SINGLE n 1.089 0.0100 0.970 0.0103 -QZ3 C9 H92C SINGLE n 1.089 0.0100 0.970 0.0103 -QZ3 C9 H93C SINGLE n 1.089 0.0100 0.970 0.0103 -QZ3 C1 H11C SINGLE n 1.089 0.0100 0.972 0.0140 -QZ3 C1 H12C SINGLE n 1.089 0.0100 0.972 0.0140 -QZ3 C1 H13C SINGLE n 1.089 0.0100 0.972 0.0140 -QZ3 C27 H271 SINGLE n 1.089 0.0100 0.969 0.0154 -QZ3 C27 H272 SINGLE n 1.089 0.0100 0.969 0.0154 -QZ3 C27 H273 SINGLE n 1.089 0.0100 0.969 0.0154 -QZ3 C2 H21C SINGLE n 1.089 0.0100 0.981 0.0150 -QZ3 C2 H22C SINGLE n 1.089 0.0100 0.981 0.0150 -QZ3 N14 H14 SINGLE n 1.016 0.0100 0.894 0.0200 -QZ3 N23 H23 SINGLE n 1.016 0.0100 0.863 0.0132 +QZ3 C15 C11 SINGLE n 1.433 0.0100 1.433 0.0100 +QZ3 C15 N16 TRIPLE n 1.143 0.0104 1.143 0.0104 +QZ3 C18 C19 DOUBLE y 1.382 0.0100 1.382 0.0100 +QZ3 C18 C17 SINGLE y 1.389 0.0100 1.389 0.0100 +QZ3 C22 C21 SINGLE y 1.382 0.0100 1.382 0.0100 +QZ3 C22 C17 DOUBLE y 1.389 0.0100 1.389 0.0100 +QZ3 C19 C20 SINGLE y 1.383 0.0100 1.383 0.0100 +QZ3 C21 C20 DOUBLE y 1.383 0.0100 1.383 0.0100 +QZ3 C4 C5 DOUBLE y 1.398 0.0100 1.398 0.0100 +QZ3 C4 C3 SINGLE y 1.334 0.0193 1.334 0.0193 +QZ3 C17 C10 SINGLE n 1.489 0.0100 1.489 0.0100 +QZ3 C6 C5 SINGLE y 1.430 0.0200 1.430 0.0200 +QZ3 C6 C7 DOUBLE y 1.407 0.0200 1.407 0.0200 +QZ3 C6 C10 SINGLE y 1.433 0.0200 1.433 0.0200 +QZ3 C5 N14 SINGLE y 1.379 0.0100 1.379 0.0100 +QZ3 C20 N23 SINGLE n 1.418 0.0178 1.418 0.0178 +QZ3 C3 C2 SINGLE n 1.504 0.0100 1.504 0.0100 +QZ3 C3 N8 DOUBLE y 1.344 0.0104 1.344 0.0104 +QZ3 C7 C9 SINGLE n 1.503 0.0100 1.503 0.0100 +QZ3 C7 N8 SINGLE y 1.341 0.0102 1.341 0.0102 +QZ3 C11 C10 DOUBLE y 1.371 0.0100 1.371 0.0100 +QZ3 C11 C12 SINGLE y 1.439 0.0100 1.439 0.0100 +QZ3 C12 N14 SINGLE y 1.363 0.0126 1.363 0.0126 +QZ3 C12 O13 DOUBLE n 1.234 0.0120 1.234 0.0120 +QZ3 C1 C2 SINGLE n 1.512 0.0200 1.512 0.0200 +QZ3 C27 S24 SINGLE n 1.744 0.0200 1.744 0.0200 +QZ3 N23 S24 SINGLE n 1.631 0.0100 1.631 0.0100 +QZ3 O25 S24 DOUBLE n 1.425 0.0100 1.425 0.0100 +QZ3 O26 S24 DOUBLE n 1.425 0.0100 1.425 0.0100 +QZ3 C18 H18 SINGLE n 1.085 0.0150 0.943 0.0149 +QZ3 C22 H22 SINGLE n 1.085 0.0150 0.943 0.0149 +QZ3 C19 H19 SINGLE n 1.085 0.0150 0.942 0.0189 +QZ3 C21 H21 SINGLE n 1.085 0.0150 0.942 0.0189 +QZ3 C4 H4 SINGLE n 1.085 0.0150 0.944 0.0137 +QZ3 C9 H91C SINGLE n 1.092 0.0100 0.971 0.0101 +QZ3 C9 H92C SINGLE n 1.092 0.0100 0.971 0.0101 +QZ3 C9 H93C SINGLE n 1.092 0.0100 0.971 0.0101 +QZ3 C1 H11C SINGLE n 1.092 0.0100 0.970 0.0138 +QZ3 C1 H12C SINGLE n 1.092 0.0100 0.970 0.0138 +QZ3 C1 H13C SINGLE n 1.092 0.0100 0.970 0.0138 +QZ3 C27 H271 SINGLE n 1.092 0.0100 0.967 0.0162 +QZ3 C27 H272 SINGLE n 1.092 0.0100 0.967 0.0162 +QZ3 C27 H273 SINGLE n 1.092 0.0100 0.967 0.0162 +QZ3 C2 H21C SINGLE n 1.092 0.0100 0.981 0.0200 +QZ3 C2 H22C SINGLE n 1.092 0.0100 0.981 0.0200 +QZ3 N14 H14 SINGLE n 1.013 0.0120 0.893 0.0200 +QZ3 N23 H23 SINGLE n 1.013 0.0120 0.855 0.0200 loop_ _chem_comp_angle.comp_id @@ -130,86 +181,86 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QZ3 C11 C15 N16 177.968 1.50 -QZ3 C19 C18 C17 121.484 1.50 -QZ3 C19 C18 H18 119.044 1.50 -QZ3 C17 C18 H18 119.471 1.50 -QZ3 C21 C22 C17 121.484 1.50 -QZ3 C21 C22 H22 119.044 1.50 -QZ3 C17 C22 H22 119.471 1.50 -QZ3 C18 C19 C20 119.736 1.50 -QZ3 C18 C19 H19 120.141 1.50 -QZ3 C20 C19 H19 120.123 1.50 -QZ3 C22 C21 C20 119.736 1.50 -QZ3 C22 C21 H21 120.141 1.50 -QZ3 C20 C21 H21 120.123 1.50 -QZ3 C5 C4 C3 120.097 1.50 -QZ3 C5 C4 H4 119.740 1.50 -QZ3 C3 C4 H4 120.163 1.50 -QZ3 C18 C17 C22 118.061 1.50 -QZ3 C18 C17 C10 120.969 1.50 -QZ3 C22 C17 C10 120.969 1.50 -QZ3 C5 C6 C7 118.769 1.50 -QZ3 C5 C6 C10 118.620 1.50 -QZ3 C7 C6 C10 122.611 1.75 -QZ3 C4 C5 C6 119.663 1.50 -QZ3 C4 C5 N14 121.135 1.50 -QZ3 C6 C5 N14 119.202 1.50 -QZ3 C19 C20 C21 119.498 1.50 -QZ3 C19 C20 N23 120.251 2.41 -QZ3 C21 C20 N23 120.251 2.41 -QZ3 C4 C3 C2 122.505 1.75 -QZ3 C4 C3 N8 120.752 1.50 -QZ3 C2 C3 N8 116.743 1.50 -QZ3 C6 C7 C9 122.257 1.52 -QZ3 C6 C7 N8 121.705 1.50 -QZ3 C9 C7 N8 116.038 1.50 -QZ3 C15 C11 C10 120.478 2.35 -QZ3 C15 C11 C12 119.511 1.50 -QZ3 C10 C11 C12 120.011 1.50 -QZ3 C17 C10 C6 119.634 2.07 -QZ3 C17 C10 C11 120.991 1.50 -QZ3 C6 C10 C11 119.375 1.50 -QZ3 C11 C12 N14 117.760 2.25 -QZ3 C11 C12 O13 122.622 1.97 -QZ3 N14 C12 O13 119.618 1.50 -QZ3 C7 C9 H91C 109.617 1.50 -QZ3 C7 C9 H92C 109.617 1.50 -QZ3 C7 C9 H93C 109.617 1.50 -QZ3 H91C C9 H92C 109.308 1.50 -QZ3 H91C C9 H93C 109.308 1.50 -QZ3 H92C C9 H93C 109.308 1.50 -QZ3 C2 C1 H11C 109.510 1.50 -QZ3 C2 C1 H12C 109.510 1.50 -QZ3 C2 C1 H13C 109.510 1.50 -QZ3 H11C C1 H12C 109.417 1.50 -QZ3 H11C C1 H13C 109.417 1.50 -QZ3 H12C C1 H13C 109.417 1.50 -QZ3 S24 C27 H271 109.254 1.50 -QZ3 S24 C27 H272 109.254 1.50 -QZ3 S24 C27 H273 109.254 1.50 -QZ3 H271 C27 H272 109.614 1.50 -QZ3 H271 C27 H273 109.614 1.50 -QZ3 H272 C27 H273 109.614 1.50 -QZ3 C3 C2 C1 113.109 2.01 -QZ3 C3 C2 H21C 108.900 1.50 -QZ3 C3 C2 H22C 108.900 1.50 -QZ3 C1 C2 H21C 108.961 1.50 -QZ3 C1 C2 H22C 108.961 1.50 -QZ3 H21C C2 H22C 107.833 1.50 -QZ3 C3 N8 C7 119.014 1.50 -QZ3 C5 N14 C12 125.032 1.50 -QZ3 C5 N14 H14 118.137 1.50 -QZ3 C12 N14 H14 116.831 1.86 -QZ3 C20 N23 S24 124.452 3.00 -QZ3 C20 N23 H23 117.774 1.56 -QZ3 S24 N23 H23 117.756 1.59 -QZ3 C27 S24 N23 106.714 1.50 -QZ3 C27 S24 O25 108.412 1.50 -QZ3 C27 S24 O26 108.412 1.50 -QZ3 N23 S24 O25 106.966 1.72 -QZ3 N23 S24 O26 106.966 1.72 -QZ3 O25 S24 O26 118.713 1.50 +QZ3 C11 C15 N16 180.000 3.00 +QZ3 C19 C18 C17 121.391 1.50 +QZ3 C19 C18 H18 119.091 1.50 +QZ3 C17 C18 H18 119.518 1.50 +QZ3 C21 C22 C17 121.391 1.50 +QZ3 C21 C22 H22 119.091 1.50 +QZ3 C17 C22 H22 119.518 1.50 +QZ3 C18 C19 C20 119.758 1.50 +QZ3 C18 C19 H19 120.078 1.50 +QZ3 C20 C19 H19 120.164 1.50 +QZ3 C22 C21 C20 119.758 1.50 +QZ3 C22 C21 H21 120.078 1.50 +QZ3 C20 C21 H21 120.164 1.50 +QZ3 C5 C4 C3 119.980 1.50 +QZ3 C5 C4 H4 120.118 1.50 +QZ3 C3 C4 H4 119.902 1.50 +QZ3 C18 C17 C22 118.099 1.50 +QZ3 C18 C17 C10 120.950 1.50 +QZ3 C22 C17 C10 120.950 1.50 +QZ3 C5 C6 C7 118.550 1.50 +QZ3 C5 C6 C10 118.737 1.50 +QZ3 C7 C6 C10 122.713 3.00 +QZ3 C4 C5 C6 119.628 1.50 +QZ3 C4 C5 N14 121.047 1.50 +QZ3 C6 C5 N14 119.325 1.50 +QZ3 C19 C20 C21 119.603 1.50 +QZ3 C19 C20 N23 120.198 3.00 +QZ3 C21 C20 N23 120.198 3.00 +QZ3 C4 C3 C2 122.244 3.00 +QZ3 C4 C3 N8 121.107 1.50 +QZ3 C2 C3 N8 116.649 2.16 +QZ3 C6 C7 C9 122.288 2.46 +QZ3 C6 C7 N8 121.668 1.50 +QZ3 C9 C7 N8 116.044 1.50 +QZ3 C15 C11 C10 122.546 2.01 +QZ3 C15 C11 C12 117.656 1.50 +QZ3 C10 C11 C12 119.799 3.00 +QZ3 C17 C10 C6 119.788 3.00 +QZ3 C17 C10 C11 121.003 2.73 +QZ3 C6 C10 C11 119.210 1.50 +QZ3 C11 C12 N14 117.710 3.00 +QZ3 C11 C12 O13 123.145 1.50 +QZ3 N14 C12 O13 119.145 1.50 +QZ3 C7 C9 H91C 109.484 1.50 +QZ3 C7 C9 H92C 109.484 1.50 +QZ3 C7 C9 H93C 109.484 1.50 +QZ3 H91C C9 H92C 109.378 1.50 +QZ3 H91C C9 H93C 109.378 1.50 +QZ3 H92C C9 H93C 109.378 1.50 +QZ3 C2 C1 H11C 109.516 1.50 +QZ3 C2 C1 H12C 109.516 1.50 +QZ3 C2 C1 H13C 109.516 1.50 +QZ3 H11C C1 H12C 109.418 1.57 +QZ3 H11C C1 H13C 109.418 1.57 +QZ3 H12C C1 H13C 109.418 1.57 +QZ3 S24 C27 H271 109.285 1.50 +QZ3 S24 C27 H272 109.285 1.50 +QZ3 S24 C27 H273 109.285 1.50 +QZ3 H271 C27 H272 109.622 1.50 +QZ3 H271 C27 H273 109.622 1.50 +QZ3 H272 C27 H273 109.622 1.50 +QZ3 C3 C2 C1 112.756 3.00 +QZ3 C3 C2 H21C 108.956 1.50 +QZ3 C3 C2 H22C 108.956 1.50 +QZ3 C1 C2 H21C 109.226 3.00 +QZ3 C1 C2 H22C 109.226 3.00 +QZ3 H21C C2 H22C 106.738 3.00 +QZ3 C3 N8 C7 119.067 1.50 +QZ3 C5 N14 C12 125.220 1.50 +QZ3 C5 N14 H14 117.991 2.30 +QZ3 C12 N14 H14 116.788 2.86 +QZ3 C20 N23 S24 126.912 3.00 +QZ3 C20 N23 H23 117.957 3.00 +QZ3 S24 N23 H23 115.131 3.00 +QZ3 C27 S24 N23 106.549 1.50 +QZ3 C27 S24 O25 108.425 1.50 +QZ3 C27 S24 O26 108.425 1.50 +QZ3 N23 S24 O25 106.965 3.00 +QZ3 N23 S24 O26 106.965 3.00 +QZ3 O25 S24 O26 118.814 1.50 loop_ _chem_comp_tor.comp_id @@ -221,31 +272,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QZ3 other_tor_1 N16 C15 C11 C10 90.000 10.0 1 -QZ3 sp2_sp3_2 C4 C3 C2 C1 -90.000 10.0 6 -QZ3 const_52 C2 C3 N8 C7 180.000 10.0 2 -QZ3 sp2_sp3_7 C6 C7 C9 H91C 150.000 10.0 6 -QZ3 const_50 C9 C7 N8 C3 180.000 10.0 2 -QZ3 const_20 C17 C10 C11 C15 0.000 10.0 2 -QZ3 const_16 C15 C11 C12 O13 0.000 10.0 2 -QZ3 const_11 O13 C12 N14 C5 180.000 10.0 2 -QZ3 sp3_sp3_1 H11C C1 C2 C3 180.000 10.0 3 -QZ3 sp3_sp3_12 H271 C27 S24 N23 60.000 10.0 3 -QZ3 const_21 C17 C18 C19 C20 0.000 10.0 2 -QZ3 const_53 C22 C17 C18 C19 0.000 10.0 2 -QZ3 sp2_sp3_15 C20 N23 S24 C27 -120.000 10.0 6 -QZ3 const_33 C20 C21 C22 C17 0.000 10.0 2 -QZ3 const_37 C18 C17 C22 C21 0.000 10.0 2 -QZ3 const_26 C18 C19 C20 N23 180.000 10.0 2 -QZ3 const_31 N23 C20 C21 C22 180.000 10.0 2 -QZ3 const_59 C2 C3 C4 C5 180.000 10.0 2 -QZ3 const_41 C3 C4 C5 C6 0.000 10.0 2 -QZ3 sp2_sp2_1 C6 C10 C17 C18 180.000 5.0 2 -QZ3 const_46 C5 C6 C7 C9 180.000 10.0 2 -QZ3 const_63 C17 C10 C6 C5 180.000 10.0 2 -QZ3 const_sp2_sp2_1 C4 C5 C6 C7 0.000 5.0 2 -QZ3 const_sp2_sp2_7 C4 C5 N14 C12 180.000 5.0 2 -QZ3 sp2_sp2_5 C19 C20 N23 S24 180.000 5.0 2 +QZ3 sp2_sp3_1 C4 C3 C2 C1 -90.000 20.0 6 +QZ3 const_0 C2 C3 N8 C7 180.000 0.0 1 +QZ3 sp2_sp3_2 C6 C7 C9 H91C 150.000 20.0 6 +QZ3 const_1 C9 C7 N8 C3 180.000 0.0 1 +QZ3 const_2 C17 C10 C11 C15 0.000 0.0 1 +QZ3 const_3 C15 C11 C12 O13 0.000 0.0 1 +QZ3 const_4 O13 C12 N14 C5 180.000 0.0 1 +QZ3 sp3_sp3_1 H11C C1 C2 C3 180.000 10.0 3 +QZ3 sp3_sp3_2 H271 C27 S24 N23 60.000 10.0 3 +QZ3 const_5 C17 C18 C19 C20 0.000 0.0 1 +QZ3 const_6 C22 C17 C18 C19 0.000 0.0 1 +QZ3 sp2_sp3_3 C20 N23 S24 C27 -120.000 20.0 6 +QZ3 const_7 C20 C21 C22 C17 0.000 0.0 1 +QZ3 const_8 C18 C17 C22 C21 0.000 0.0 1 +QZ3 const_9 C18 C19 C20 N23 180.000 0.0 1 +QZ3 const_10 N23 C20 C21 C22 180.000 0.0 1 +QZ3 const_11 C2 C3 C4 C5 180.000 0.0 1 +QZ3 const_12 C3 C4 C5 C6 0.000 0.0 1 +QZ3 sp2_sp2_1 C6 C10 C17 C18 180.000 5.0 2 +QZ3 const_13 C5 C6 C7 C9 180.000 0.0 1 +QZ3 const_14 C17 C10 C6 C5 180.000 0.0 1 +QZ3 const_15 C4 C5 C6 C7 0.000 0.0 1 +QZ3 const_16 C4 C5 N14 C12 180.000 0.0 1 +QZ3 sp2_sp2_2 C19 C20 N23 S24 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -263,38 +313,68 @@ _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd QZ3 plan-1 C10 0.020 -QZ3 plan-1 C11 0.020 -QZ3 plan-1 C12 0.020 -QZ3 plan-1 C15 0.020 -QZ3 plan-1 C17 0.020 -QZ3 plan-1 C2 0.020 -QZ3 plan-1 C3 0.020 -QZ3 plan-1 C4 0.020 -QZ3 plan-1 C5 0.020 -QZ3 plan-1 C6 0.020 -QZ3 plan-1 C7 0.020 -QZ3 plan-1 C9 0.020 -QZ3 plan-1 H14 0.020 -QZ3 plan-1 H4 0.020 +QZ3 plan-1 C2 0.020 +QZ3 plan-1 C3 0.020 +QZ3 plan-1 C4 0.020 +QZ3 plan-1 C5 0.020 +QZ3 plan-1 C6 0.020 +QZ3 plan-1 C7 0.020 +QZ3 plan-1 C9 0.020 +QZ3 plan-1 H4 0.020 QZ3 plan-1 N14 0.020 -QZ3 plan-1 N8 0.020 -QZ3 plan-1 O13 0.020 +QZ3 plan-1 N8 0.020 QZ3 plan-2 C10 0.020 +QZ3 plan-2 C11 0.020 +QZ3 plan-2 C12 0.020 +QZ3 plan-2 C15 0.020 QZ3 plan-2 C17 0.020 -QZ3 plan-2 C18 0.020 -QZ3 plan-2 C19 0.020 -QZ3 plan-2 C20 0.020 -QZ3 plan-2 C21 0.020 -QZ3 plan-2 C22 0.020 -QZ3 plan-2 H18 0.020 -QZ3 plan-2 H19 0.020 -QZ3 plan-2 H21 0.020 -QZ3 plan-2 H22 0.020 -QZ3 plan-2 N23 0.020 +QZ3 plan-2 C4 0.020 +QZ3 plan-2 C5 0.020 +QZ3 plan-2 C6 0.020 +QZ3 plan-2 C7 0.020 +QZ3 plan-2 H14 0.020 +QZ3 plan-2 N14 0.020 +QZ3 plan-2 O13 0.020 +QZ3 plan-3 C10 0.020 +QZ3 plan-3 C17 0.020 +QZ3 plan-3 C18 0.020 +QZ3 plan-3 C19 0.020 QZ3 plan-3 C20 0.020 -QZ3 plan-3 H23 0.020 +QZ3 plan-3 C21 0.020 +QZ3 plan-3 C22 0.020 +QZ3 plan-3 H18 0.020 +QZ3 plan-3 H19 0.020 +QZ3 plan-3 H21 0.020 +QZ3 plan-3 H22 0.020 QZ3 plan-3 N23 0.020 -QZ3 plan-3 S24 0.020 +QZ3 plan-4 C20 0.020 +QZ3 plan-4 H23 0.020 +QZ3 plan-4 N23 0.020 +QZ3 plan-4 S24 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QZ3 ring-1 C4 YES +QZ3 ring-1 C6 YES +QZ3 ring-1 C5 YES +QZ3 ring-1 C3 YES +QZ3 ring-1 C7 YES +QZ3 ring-1 N8 YES +QZ3 ring-2 C6 YES +QZ3 ring-2 C5 YES +QZ3 ring-2 C11 YES +QZ3 ring-2 C10 YES +QZ3 ring-2 C12 YES +QZ3 ring-2 N14 YES +QZ3 ring-3 C18 YES +QZ3 ring-3 C22 YES +QZ3 ring-3 C19 YES +QZ3 ring-3 C21 YES +QZ3 ring-3 C17 YES +QZ3 ring-3 C20 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -302,20 +382,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -QZ3 SMILES ACDLabs 12.01 O=S(=O)(Nc3ccc(C=2c1c(nc(cc1NC(=O)C=2C#N)CC)C)cc3)C -QZ3 InChI InChI 1.03 InChI=1S/C19H18N4O3S/c1-4-13-9-16-17(11(2)21-13)18(15(10-20)19(24)22-16)12-5-7-14(8-6-12)23-27(3,25)26/h5-9,23H,4H2,1-3H3,(H,22,24) -QZ3 InChIKey InChI 1.03 RGARWRHBMWUMJL-UHFFFAOYSA-N -QZ3 SMILES_CANONICAL CACTVS 3.385 CCc1cc2NC(=O)C(=C(c3ccc(N[S](C)(=O)=O)cc3)c2c(C)n1)C#N -QZ3 SMILES CACTVS 3.385 CCc1cc2NC(=O)C(=C(c3ccc(N[S](C)(=O)=O)cc3)c2c(C)n1)C#N -QZ3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CCc1cc2c(c(n1)C)C(=C(C(=O)N2)C#N)c3ccc(cc3)NS(=O)(=O)C -QZ3 SMILES "OpenEye OEToolkits" 1.7.6 CCc1cc2c(c(n1)C)C(=C(C(=O)N2)C#N)c3ccc(cc3)NS(=O)(=O)C +QZ3 SMILES ACDLabs 12.01 "O=S(=O)(Nc3ccc(C=2c1c(nc(cc1NC(=O)C=2C#N)CC)C)cc3)C" +QZ3 InChI InChI 1.03 "InChI=1S/C19H18N4O3S/c1-4-13-9-16-17(11(2)21-13)18(15(10-20)19(24)22-16)12-5-7-14(8-6-12)23-27(3,25)26/h5-9,23H,4H2,1-3H3,(H,22,24)" +QZ3 InChIKey InChI 1.03 RGARWRHBMWUMJL-UHFFFAOYSA-N +QZ3 SMILES_CANONICAL CACTVS 3.385 "CCc1cc2NC(=O)C(=C(c3ccc(N[S](C)(=O)=O)cc3)c2c(C)n1)C#N" +QZ3 SMILES CACTVS 3.385 "CCc1cc2NC(=O)C(=C(c3ccc(N[S](C)(=O)=O)cc3)c2c(C)n1)C#N" +QZ3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCc1cc2c(c(n1)C)C(=C(C(=O)N2)C#N)c3ccc(cc3)NS(=O)(=O)C" +QZ3 SMILES "OpenEye OEToolkits" 1.7.6 "CCc1cc2c(c(n1)C)C(=C(C(=O)N2)C#N)c3ccc(cc3)NS(=O)(=O)C" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -QZ3 acedrg 243 "dictionary generator" -QZ3 acedrg_database 11 "data source" -QZ3 rdkit 2017.03.2 "Chemoinformatics tool" -QZ3 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QZ3 acedrg 326 "dictionary generator" +QZ3 acedrg_database 12 "data source" +QZ3 rdkit 2023.03.3 "Chemoinformatics tool" +QZ3 servalcat 0.4.120 'optimization tool' diff --git a/q/QZE.cif b/q/QZE.cif index 67b0c4018..e2609f5aa 100644 --- a/q/QZE.cif +++ b/q/QZE.cif @@ -13,119 +13,171 @@ data_comp_QZE loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QZE C14 C CSP 0 55.481 13.856 -8.157 -QZE C1 C CR16 0 48.355 17.291 -7.438 -QZE C2 C CR16 0 47.566 16.615 -6.510 -QZE C6 C CR16 0 49.633 16.849 -7.716 -QZE C17 C CR16 0 53.279 10.988 -7.909 -QZE C21 C CR16 0 54.252 11.691 -5.842 -QZE C18 C CR16 0 53.631 9.677 -7.630 -QZE C20 C CR16 0 54.604 10.380 -5.561 -QZE C31 C CR15 0 46.385 13.707 -5.099 -QZE C28 C CR15 0 47.009 15.137 -3.526 -QZE C3 C CR6 0 48.064 15.487 -5.852 -QZE C27 C CR5 0 47.193 14.806 -4.877 -QZE C16 C CR6 0 53.584 12.016 -7.020 -QZE C5 C CR66 0 50.166 15.723 -7.067 -QZE C19 C CR6 0 54.297 9.361 -6.453 -QZE C4 C CR66 0 49.369 15.035 -6.130 -QZE C10 C CR6 0 54.148 14.295 -7.874 -QZE C9 C CR6 0 53.204 13.430 -7.322 -QZE C7 C CR66 0 51.538 15.226 -7.346 -QZE C8 C CR66 0 51.872 13.906 -7.052 -QZE C11 C CR6 0 53.788 15.661 -8.169 -QZE C22 C C 0 54.677 7.944 -6.150 -QZE C26 C CH2 0 49.964 13.818 -5.458 -QZE C25 C CH2 0 50.797 13.025 -6.448 -QZE N15 N NSP 0 56.560 13.507 -8.344 -QZE N30 N NR5 0 45.781 13.432 -3.946 -QZE N29 N NRD5 0 46.149 14.295 -2.972 -QZE N13 N NR6 0 52.499 16.070 -7.891 -QZE O12 O O 0 54.588 16.471 -8.659 -QZE O23 O O 0 55.879 7.697 -5.946 -QZE O24 O OC -1 53.770 7.094 -6.119 -QZE H1 H H 0 48.015 18.052 -7.880 -QZE H2 H H 0 46.693 16.920 -6.325 -QZE H6 H H 0 50.156 17.322 -8.351 -QZE H17 H H 0 52.827 11.187 -8.714 -QZE H21 H H 0 54.468 12.373 -5.226 -QZE H18 H H 0 53.416 8.997 -8.244 -QZE H20 H H 0 55.055 10.182 -4.759 -QZE H31 H H 0 46.282 13.240 -5.911 -QZE H28 H H 0 47.421 15.845 -3.059 -QZE H261 H H 0 49.247 13.237 -5.103 -QZE H262 H H 0 50.535 14.106 -4.702 -QZE H251 H H 0 51.203 12.254 -5.980 -QZE H252 H H 0 50.211 12.677 -7.167 -QZE H30 H H 0 45.201 12.765 -3.809 -QZE H13 H H 0 52.313 16.911 -8.080 +QZE C14 C14 C CSP 0 55.518 14.011 -8.095 +QZE C1 C1 C CR16 0 48.418 17.294 -7.299 +QZE C2 C2 C CR16 0 47.611 16.592 -6.418 +QZE C6 C6 C CR16 0 49.691 16.856 -7.566 +QZE C17 C17 C CR16 0 53.018 10.915 -7.795 +QZE C21 C21 C CR16 0 54.637 11.682 -6.228 +QZE C18 C18 C CR16 0 53.411 9.609 -7.570 +QZE C20 C20 C CR16 0 55.033 10.379 -5.993 +QZE C31 C31 C CR15 0 46.812 13.460 -4.503 +QZE C28 C28 C CR15 0 46.108 15.495 -4.099 +QZE C3 C3 C CR6 0 48.043 15.400 -5.828 +QZE C27 C27 C CR5 0 47.046 14.788 -4.904 +QZE C16 C16 C CR6 0 53.660 11.985 -7.175 +QZE C5 C5 C CR66 0 50.188 15.679 -6.997 +QZE C19 C19 C CR6 0 54.421 9.320 -6.657 +QZE C4 C4 C CR66 0 49.366 14.955 -6.103 +QZE C10 C10 C CR6 0 54.167 14.350 -7.757 +QZE C9 C9 C CR6 0 53.212 13.401 -7.397 +QZE C7 C7 C CR66 0 51.564 15.180 -7.273 +QZE C8 C8 C CR66 0 51.904 13.847 -7.076 +QZE C11 C11 C CR6 0 53.826 15.726 -7.977 +QZE C22 C22 C C 0 54.847 7.877 -6.392 +QZE C26 C26 C CH2 0 50.002 13.715 -5.517 +QZE C25 C25 C CH2 0 50.775 12.971 -6.586 +QZE N15 N15 N NSP 0 56.595 13.742 -8.365 +QZE N30 N30 N NH1 0 45.808 13.458 -3.618 +QZE N29 N29 N N20 0 45.366 14.691 -3.352 +QZE N13 N13 N NH1 0 52.528 16.059 -7.692 +QZE O12 O12 O O 0 54.633 16.590 -8.367 +QZE O23 O23 O O 0 55.765 7.652 -5.561 +QZE O24 O24 O OC -1 54.270 6.944 -7.009 +QZE H1 H1 H H 0 48.099 18.084 -7.704 +QZE H2 H2 H H 0 46.739 16.905 -6.256 +QZE H6 H6 H H 0 50.225 17.350 -8.177 +QZE H17 H17 H H 0 52.341 11.087 -8.432 +QZE H21 H21 H H 0 55.074 12.385 -5.773 +QZE H18 H18 H H 0 52.979 8.912 -8.033 +QZE H20 H20 H H 0 55.719 10.212 -5.370 +QZE H31 H31 H H 0 47.234 12.669 -4.831 +QZE H28 H28 H H 0 45.986 16.441 -4.090 +QZE H261 H261 H H 0 49.320 13.119 -5.141 +QZE H262 H262 H H 0 50.614 13.978 -4.790 +QZE H251 H251 H H 0 51.125 12.131 -6.198 +QZE H252 H252 H H 0 50.173 12.743 -7.338 +QZE H30 H30 H H 0 45.460 12.733 -3.228 +QZE H13 H13 H H 0 52.363 16.946 -7.822 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QZE C14 C(C[6a]C[6a]2)(N) +QZE C1 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(H){3|C<3>} +QZE C2 C[6a](C[6a]C[6,6a]C[5a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +QZE C6 C[6a](C[6,6a]C[6,6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +QZE C17 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +QZE C21 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +QZE C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +QZE C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +QZE C31 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(H){1|H<1>,2|C<3>} +QZE C28 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){2|C<3>,2|H<1>} +QZE C3 C[6a](C[6,6a]C[6,6a]C[6])(C[5a]C[5a]2)(C[6a]C[6a]H){1|C<4>,1|N<2>,1|N<3>,2|C<3>,5|H<1>} +QZE C27 C[5a](C[6a]C[6,6a]C[6a])(C[5a]N[5a]H)2{1|C<4>,2|C<3>,2|H<1>} +QZE C16 C[6a](C[6a]C[6,6a]C[6a])(C[6a]C[6a]H)2{1|C<2>,1|C<4>,2|H<1>,3|C<3>} +QZE C5 C[6,6a](C[6,6a]C[6,6a]N[6a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<4>,4|C<3>,4|H<1>} +QZE C19 C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>} +QZE C4 C[6,6a](C[6,6a]C[6,6a]C[6a])(C[6a]C[5a]C[6a])(C[6]C[6]HH){1|N<3>,4|C<3>,4|H<1>} +QZE C10 C[6a](C[6a]C[6,6a]C[6a])(C[6a]N[6a]O)(CN){1|C<4>,1|H<1>,3|C<3>} +QZE C9 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]2)(C[6a]C[6a]C){1|C<4>,1|N<3>,1|O<1>,3|C<3>,4|H<1>} +QZE C7 C[6,6a](C[6,6a]C[6,6a]C[6a])(C[6,6a]C[6a]C[6])(N[6a]C[6a]H){1|C<4>,1|O<1>,3|H<1>,4|C<3>} +QZE C8 C[6,6a](C[6,6a]C[6,6a]N[6a])(C[6a]C[6a]2)(C[6]C[6]HH){1|C<2>,3|H<1>,5|C<3>} +QZE C11 C[6a](N[6a]C[6,6a]H)(C[6a]C[6a]C)(O){3|C<3>} +QZE C22 C(C[6a]C[6a]2)(O)2 +QZE C26 C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(H)2{5|C<3>} +QZE C25 C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(H)2{1|N<3>,4|C<3>} +QZE N15 N(CC[6a]) +QZE N30 N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>} +QZE N29 N[5a](C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>} +QZE N13 N[6a](C[6,6a]C[6,6a]2)(C[6a]C[6a]O)(H){1|C<2>,1|C<4>,3|C<3>} +QZE O12 O(C[6a]C[6a]N[6a]) +QZE O23 O(CC[6a]O) +QZE O24 O(CC[6a]O) +QZE H1 H(C[6a]C[6a]2) +QZE H2 H(C[6a]C[6a]2) +QZE H6 H(C[6a]C[6,6a]C[6a]) +QZE H17 H(C[6a]C[6a]2) +QZE H21 H(C[6a]C[6a]2) +QZE H18 H(C[6a]C[6a]2) +QZE H20 H(C[6a]C[6a]2) +QZE H31 H(C[5a]C[5a]N[5a]) +QZE H28 H(C[5a]C[5a]N[5a]) +QZE H261 H(C[6]C[6,6a]C[6]H) +QZE H262 H(C[6]C[6,6a]C[6]H) +QZE H251 H(C[6]C[6,6a]C[6]H) +QZE H252 H(C[6]C[6,6a]C[6]H) +QZE H30 H(N[5a]C[5a]N[5a]) +QZE H13 H(N[6a]C[6,6a]C[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -QZE C14 C10 SINGLE n 1.430 0.0100 1.430 0.0100 -QZE C14 N15 TRIPLE n 1.149 0.0200 1.149 0.0200 -QZE C1 C2 DOUBLE y 1.393 0.0136 1.393 0.0136 -QZE C1 C6 SINGLE y 1.379 0.0100 1.379 0.0100 -QZE C2 C3 SINGLE y 1.394 0.0127 1.394 0.0127 -QZE C6 C5 DOUBLE y 1.398 0.0100 1.398 0.0100 -QZE C17 C18 DOUBLE y 1.382 0.0104 1.382 0.0104 -QZE C17 C16 SINGLE y 1.389 0.0100 1.389 0.0100 -QZE C21 C20 SINGLE y 1.382 0.0104 1.382 0.0104 -QZE C21 C16 DOUBLE y 1.389 0.0100 1.389 0.0100 -QZE C18 C19 SINGLE y 1.385 0.0114 1.385 0.0114 -QZE C20 C19 DOUBLE y 1.385 0.0114 1.385 0.0114 -QZE C31 C27 DOUBLE y 1.391 0.0200 1.391 0.0200 -QZE C31 N30 SINGLE y 1.331 0.0100 1.331 0.0100 -QZE C28 C27 SINGLE y 1.405 0.0109 1.405 0.0109 -QZE C28 N29 DOUBLE y 1.323 0.0100 1.323 0.0100 -QZE C3 C27 SINGLE n 1.473 0.0100 1.473 0.0100 -QZE C3 C4 DOUBLE y 1.399 0.0100 1.399 0.0100 -QZE C16 C9 SINGLE n 1.492 0.0100 1.492 0.0100 -QZE C5 C4 SINGLE y 1.398 0.0102 1.398 0.0102 -QZE C5 C7 SINGLE n 1.474 0.0100 1.474 0.0100 -QZE C19 C22 SINGLE n 1.498 0.0200 1.498 0.0200 -QZE C4 C26 SINGLE n 1.508 0.0100 1.508 0.0100 -QZE C10 C9 DOUBLE y 1.389 0.0100 1.389 0.0100 -QZE C10 C11 SINGLE y 1.440 0.0100 1.440 0.0100 -QZE C9 C8 SINGLE y 1.414 0.0175 1.414 0.0175 -QZE C7 C8 DOUBLE y 1.384 0.0100 1.384 0.0100 -QZE C7 N13 SINGLE y 1.376 0.0146 1.376 0.0146 -QZE C8 C25 SINGLE n 1.511 0.0100 1.511 0.0100 -QZE C11 N13 SINGLE y 1.377 0.0100 1.377 0.0100 -QZE C11 O12 DOUBLE n 1.238 0.0100 1.238 0.0100 -QZE C22 O23 DOUBLE n 1.244 0.0200 1.244 0.0200 -QZE C22 O24 SINGLE n 1.244 0.0200 1.244 0.0200 -QZE C26 C25 SINGLE n 1.517 0.0138 1.517 0.0138 -QZE N30 N29 SINGLE y 1.350 0.0100 1.350 0.0100 -QZE C1 H1 SINGLE n 1.082 0.0130 0.943 0.0105 -QZE C2 H2 SINGLE n 1.082 0.0130 0.942 0.0177 -QZE C6 H6 SINGLE n 1.082 0.0130 0.950 0.0100 -QZE C17 H17 SINGLE n 1.082 0.0130 0.944 0.0200 -QZE C21 H21 SINGLE n 1.082 0.0130 0.944 0.0200 -QZE C18 H18 SINGLE n 1.082 0.0130 0.941 0.0168 -QZE C20 H20 SINGLE n 1.082 0.0130 0.941 0.0168 -QZE C31 H31 SINGLE n 1.082 0.0130 0.942 0.0200 -QZE C28 H28 SINGLE n 1.082 0.0130 0.943 0.0100 -QZE C26 H261 SINGLE n 1.089 0.0100 0.990 0.0100 -QZE C26 H262 SINGLE n 1.089 0.0100 0.990 0.0100 -QZE C25 H251 SINGLE n 1.089 0.0100 0.990 0.0100 -QZE C25 H252 SINGLE n 1.089 0.0100 0.990 0.0100 -QZE N30 H30 SINGLE n 1.016 0.0100 0.894 0.0200 -QZE N13 H13 SINGLE n 1.016 0.0100 0.885 0.0200 +QZE C14 C10 SINGLE n 1.432 0.0100 1.432 0.0100 +QZE C14 N15 TRIPLE n 1.143 0.0104 1.143 0.0104 +QZE C1 C2 DOUBLE y 1.392 0.0108 1.392 0.0108 +QZE C1 C6 SINGLE y 1.379 0.0100 1.379 0.0100 +QZE C2 C3 SINGLE y 1.392 0.0135 1.392 0.0135 +QZE C6 C5 DOUBLE y 1.395 0.0100 1.395 0.0100 +QZE C17 C18 DOUBLE y 1.382 0.0137 1.382 0.0137 +QZE C17 C16 SINGLE y 1.391 0.0100 1.391 0.0100 +QZE C21 C20 SINGLE y 1.382 0.0137 1.382 0.0137 +QZE C21 C16 DOUBLE y 1.391 0.0100 1.391 0.0100 +QZE C18 C19 SINGLE y 1.388 0.0140 1.388 0.0140 +QZE C20 C19 DOUBLE y 1.388 0.0140 1.388 0.0140 +QZE C31 C27 DOUBLE y 1.392 0.0178 1.392 0.0178 +QZE C31 N30 SINGLE y 1.339 0.0100 1.339 0.0100 +QZE C28 C27 SINGLE y 1.413 0.0131 1.413 0.0131 +QZE C28 N29 DOUBLE y 1.326 0.0100 1.326 0.0100 +QZE C3 C27 SINGLE n 1.473 0.0105 1.473 0.0105 +QZE C3 C4 DOUBLE y 1.405 0.0104 1.405 0.0104 +QZE C16 C9 SINGLE n 1.491 0.0100 1.491 0.0100 +QZE C5 C4 SINGLE y 1.402 0.0101 1.402 0.0101 +QZE C5 C7 SINGLE n 1.474 0.0100 1.474 0.0100 +QZE C19 C22 SINGLE n 1.507 0.0165 1.507 0.0165 +QZE C4 C26 SINGLE n 1.509 0.0100 1.509 0.0100 +QZE C10 C9 DOUBLE y 1.389 0.0100 1.389 0.0100 +QZE C10 C11 SINGLE y 1.438 0.0100 1.438 0.0100 +QZE C9 C8 SINGLE y 1.405 0.0104 1.405 0.0104 +QZE C7 C8 DOUBLE y 1.384 0.0100 1.384 0.0100 +QZE C7 N13 SINGLE y 1.366 0.0100 1.366 0.0100 +QZE C8 C25 SINGLE n 1.511 0.0100 1.511 0.0100 +QZE C11 N13 SINGLE y 1.373 0.0100 1.373 0.0100 +QZE C11 O12 DOUBLE n 1.245 0.0100 1.245 0.0100 +QZE C22 O23 DOUBLE n 1.255 0.0175 1.255 0.0175 +QZE C22 O24 SINGLE n 1.255 0.0175 1.255 0.0175 +QZE C26 C25 SINGLE n 1.519 0.0128 1.519 0.0128 +QZE N30 N29 SINGLE y 1.340 0.0113 1.340 0.0113 +QZE C1 H1 SINGLE n 1.085 0.0150 0.943 0.0109 +QZE C2 H2 SINGLE n 1.085 0.0150 0.942 0.0104 +QZE C6 H6 SINGLE n 1.085 0.0150 0.950 0.0100 +QZE C17 H17 SINGLE n 1.085 0.0150 0.945 0.0145 +QZE C21 H21 SINGLE n 1.085 0.0150 0.945 0.0145 +QZE C18 H18 SINGLE n 1.085 0.0150 0.942 0.0169 +QZE C20 H20 SINGLE n 1.085 0.0150 0.942 0.0169 +QZE C31 H31 SINGLE n 1.085 0.0150 0.957 0.0166 +QZE C28 H28 SINGLE n 1.085 0.0150 0.954 0.0103 +QZE C26 H261 SINGLE n 1.092 0.0100 0.986 0.0100 +QZE C26 H262 SINGLE n 1.092 0.0100 0.986 0.0100 +QZE C25 H251 SINGLE n 1.092 0.0100 0.990 0.0100 +QZE C25 H252 SINGLE n 1.092 0.0100 0.990 0.0100 +QZE N30 H30 SINGLE n 1.013 0.0120 0.894 0.0200 +QZE N13 H13 SINGLE n 1.013 0.0120 0.916 0.0200 loop_ _chem_comp_angle.comp_id @@ -134,89 +186,89 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QZE C10 C14 N15 177.968 1.50 -QZE C2 C1 C6 120.369 1.50 -QZE C2 C1 H1 119.844 1.50 -QZE C6 C1 H1 119.787 1.50 -QZE C1 C2 C3 120.268 1.50 -QZE C1 C2 H2 119.929 1.50 -QZE C3 C2 H2 119.803 1.50 -QZE C1 C6 C5 120.502 1.50 -QZE C1 C6 H6 119.635 1.50 -QZE C5 C6 H6 119.863 1.50 -QZE C18 C17 C16 120.895 1.50 -QZE C18 C17 H17 119.549 1.50 -QZE C16 C17 H17 119.556 1.50 -QZE C20 C21 C16 120.895 1.50 -QZE C20 C21 H21 119.549 1.50 -QZE C16 C21 H21 119.556 1.50 -QZE C17 C18 C19 120.526 1.50 -QZE C17 C18 H18 119.622 1.50 -QZE C19 C18 H18 119.853 1.50 -QZE C21 C20 C19 120.526 1.50 -QZE C21 C20 H20 119.622 1.50 -QZE C19 C20 H20 119.853 1.50 -QZE C27 C31 N30 107.341 1.50 -QZE C27 C31 H31 126.447 1.50 -QZE N30 C31 H31 126.212 1.72 -QZE C27 C28 N29 109.758 1.50 -QZE C27 C28 H28 126.607 3.00 -QZE N29 C28 H28 123.635 2.33 -QZE C2 C3 C27 119.787 1.50 -QZE C2 C3 C4 120.045 2.04 -QZE C27 C3 C4 120.168 2.02 -QZE C31 C27 C28 106.412 1.50 -QZE C31 C27 C3 126.820 2.59 -QZE C28 C27 C3 126.767 2.56 -QZE C17 C16 C21 118.131 1.50 -QZE C17 C16 C9 120.934 1.50 -QZE C21 C16 C9 120.934 1.50 -QZE C6 C5 C4 119.170 1.50 -QZE C6 C5 C7 122.436 1.67 -QZE C4 C5 C7 118.394 1.50 -QZE C18 C19 C20 119.027 1.50 -QZE C18 C19 C22 120.486 1.50 -QZE C20 C19 C22 120.486 1.50 -QZE C3 C4 C5 119.646 1.61 -QZE C3 C4 C26 121.738 1.94 -QZE C5 C4 C26 118.616 1.50 -QZE C14 C10 C9 120.846 1.50 -QZE C14 C10 C11 118.998 1.50 -QZE C9 C10 C11 120.156 1.50 -QZE C16 C9 C10 120.267 1.50 -QZE C16 C9 C8 120.045 1.50 -QZE C10 C9 C8 119.688 1.50 -QZE C5 C7 C8 119.214 1.50 -QZE C5 C7 N13 120.546 1.71 -QZE C8 C7 N13 120.240 1.68 -QZE C9 C8 C7 119.702 1.61 -QZE C9 C8 C25 122.059 1.50 -QZE C7 C8 C25 118.239 1.84 -QZE C10 C11 N13 117.905 2.25 -QZE C10 C11 O12 122.514 1.97 -QZE N13 C11 O12 119.581 1.50 -QZE C19 C22 O23 117.791 1.50 -QZE C19 C22 O24 117.791 1.50 -QZE O23 C22 O24 124.418 1.50 -QZE C4 C26 C25 110.535 1.52 -QZE C4 C26 H261 109.223 1.50 -QZE C4 C26 H262 109.223 1.50 -QZE C25 C26 H261 109.419 1.50 -QZE C25 C26 H262 109.419 1.50 -QZE H261 C26 H262 108.213 1.50 -QZE C8 C25 C26 110.499 1.50 -QZE C8 C25 H251 109.608 1.50 -QZE C8 C25 H252 109.608 1.50 -QZE C26 C25 H251 109.419 1.50 -QZE C26 C25 H252 109.419 1.50 -QZE H251 C25 H252 108.213 1.50 -QZE C31 N30 N29 111.122 1.50 -QZE C31 N30 H30 125.785 2.30 -QZE N29 N30 H30 123.093 2.09 -QZE C28 N29 N30 105.367 1.50 -QZE C7 N13 C11 122.310 1.50 -QZE C7 N13 H13 120.937 1.50 -QZE C11 N13 H13 116.754 1.58 +QZE C10 C14 N15 180.000 3.00 +QZE C2 C1 C6 120.099 1.50 +QZE C2 C1 H1 120.036 1.50 +QZE C6 C1 H1 119.866 1.50 +QZE C1 C2 C3 120.611 1.60 +QZE C1 C2 H2 119.743 1.50 +QZE C3 C2 H2 119.646 1.50 +QZE C1 C6 C5 120.243 1.50 +QZE C1 C6 H6 119.746 1.50 +QZE C5 C6 H6 120.011 1.50 +QZE C18 C17 C16 120.853 1.50 +QZE C18 C17 H17 119.529 1.50 +QZE C16 C17 H17 119.617 1.50 +QZE C20 C21 C16 120.853 1.50 +QZE C20 C21 H21 119.529 1.50 +QZE C16 C21 H21 119.617 1.50 +QZE C17 C18 C19 120.331 1.50 +QZE C17 C18 H18 119.707 1.50 +QZE C19 C18 H18 119.962 1.50 +QZE C21 C20 C19 120.331 1.50 +QZE C21 C20 H20 119.707 1.50 +QZE C19 C20 H20 119.962 1.50 +QZE C27 C31 N30 106.927 1.50 +QZE C27 C31 H31 127.089 1.66 +QZE N30 C31 H31 125.984 3.00 +QZE C27 C28 N29 109.149 3.00 +QZE C27 C28 H28 125.621 1.50 +QZE N29 C28 H28 125.230 3.00 +QZE C2 C3 C27 119.577 2.12 +QZE C2 C3 C4 120.436 1.50 +QZE C27 C3 C4 119.987 3.00 +QZE C31 C27 C28 107.573 3.00 +QZE C31 C27 C3 126.583 3.00 +QZE C28 C27 C3 125.844 3.00 +QZE C17 C16 C21 118.300 1.50 +QZE C17 C16 C9 120.850 1.50 +QZE C21 C16 C9 120.850 1.50 +QZE C6 C5 C4 118.722 1.50 +QZE C6 C5 C7 123.087 1.50 +QZE C4 C5 C7 118.191 1.50 +QZE C18 C19 C20 119.330 1.50 +QZE C18 C19 C22 120.335 1.50 +QZE C20 C19 C22 120.335 1.50 +QZE C3 C4 C5 119.889 1.50 +QZE C3 C4 C26 121.715 3.00 +QZE C5 C4 C26 118.395 1.50 +QZE C14 C10 C9 122.307 1.50 +QZE C14 C10 C11 115.894 1.50 +QZE C9 C10 C11 121.799 1.50 +QZE C16 C9 C10 120.604 2.73 +QZE C16 C9 C8 120.032 1.50 +QZE C10 C9 C8 119.364 1.50 +QZE C5 C7 C8 121.372 1.50 +QZE C5 C7 N13 118.501 1.50 +QZE C8 C7 N13 120.127 1.50 +QZE C9 C8 C7 118.950 1.50 +QZE C9 C8 C25 122.996 1.50 +QZE C7 C8 C25 118.055 1.50 +QZE C10 C11 N13 115.024 1.50 +QZE C10 C11 O12 124.122 1.50 +QZE N13 C11 O12 120.857 1.50 +QZE C19 C22 O23 117.818 1.93 +QZE C19 C22 O24 117.818 1.93 +QZE O23 C22 O24 124.364 2.43 +QZE C4 C26 C25 110.188 1.87 +QZE C4 C26 H261 109.215 1.50 +QZE C4 C26 H262 109.215 1.50 +QZE C25 C26 H261 109.544 1.50 +QZE C25 C26 H262 109.544 1.50 +QZE H261 C26 H262 108.195 1.50 +QZE C8 C25 C26 110.529 1.50 +QZE C8 C25 H251 109.591 1.50 +QZE C8 C25 H252 109.591 1.50 +QZE C26 C25 H251 109.544 1.50 +QZE C26 C25 H252 109.544 1.50 +QZE H251 C25 H252 108.195 1.50 +QZE C31 N30 N29 111.649 1.50 +QZE C31 N30 H30 125.846 3.00 +QZE N29 N30 H30 122.505 3.00 +QZE C28 N29 N30 104.703 1.51 +QZE C7 N13 C11 124.733 1.50 +QZE C7 N13 H13 122.026 1.50 +QZE C11 N13 H13 113.241 1.50 loop_ _chem_comp_tor.comp_id @@ -228,58 +280,57 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QZE other_tor_1 N15 C14 C10 C9 90.000 10.0 1 -QZE sp2_sp2_1 C31 C27 C3 C2 180.000 5.0 2 -QZE const_49 C2 C3 C4 C5 0.000 10.0 2 -QZE sp2_sp2_5 C17 C16 C9 C10 180.000 5.0 2 -QZE const_53 C3 C4 C5 C6 0.000 10.0 2 -QZE sp2_sp2_11 C6 C5 C7 C8 180.000 5.0 2 -QZE sp2_sp2_13 C18 C19 C22 O23 180.000 5.0 2 -QZE sp2_sp3_4 C3 C4 C26 C25 180.000 10.0 6 -QZE const_sp2_sp2_4 C14 C10 C9 C16 0.000 5.0 2 -QZE const_88 C14 C10 C11 O12 0.000 10.0 2 -QZE const_sp2_sp2_6 C7 C8 C9 C16 180.000 5.0 2 -QZE const_10 C5 C7 C8 C9 180.000 10.0 2 -QZE const_15 C5 C7 N13 C11 180.000 10.0 2 -QZE sp2_sp3_10 C9 C8 C25 C26 180.000 10.0 6 -QZE const_41 C6 C1 C2 C3 0.000 10.0 2 -QZE const_73 C2 C1 C6 C5 0.000 10.0 2 -QZE const_19 O12 C11 N13 C7 180.000 10.0 2 -QZE sp3_sp3_1 C8 C25 C26 C4 60.000 10.0 3 -QZE const_71 C28 N29 N30 C31 0.000 10.0 2 -QZE const_46 C1 C2 C3 C27 180.000 10.0 2 -QZE const_57 C4 C5 C6 C1 0.000 10.0 2 -QZE const_77 C21 C16 C17 C18 0.000 10.0 2 -QZE const_21 C16 C17 C18 C19 0.000 10.0 2 -QZE const_37 C17 C16 C21 C20 0.000 10.0 2 -QZE const_33 C19 C20 C21 C16 0.000 10.0 2 -QZE const_26 C17 C18 C19 C22 180.000 10.0 2 -QZE const_31 C22 C19 C20 C21 180.000 10.0 2 -QZE const_61 C28 C27 C31 N30 0.000 10.0 2 -QZE const_81 C27 C31 N30 N29 0.000 10.0 2 -QZE const_65 C31 C27 C28 N29 0.000 10.0 2 -QZE const_69 C27 C28 N29 N30 0.000 10.0 2 +QZE sp2_sp2_1 C31 C27 C3 C2 180.000 5.0 2 +QZE const_0 C2 C3 C4 C5 0.000 0.0 1 +QZE sp2_sp2_2 C17 C16 C9 C10 180.000 5.0 2 +QZE const_1 C3 C4 C5 C6 0.000 0.0 1 +QZE sp2_sp2_3 C6 C5 C7 C8 180.000 5.0 1 +QZE sp2_sp2_4 C18 C19 C22 O23 180.000 5.0 2 +QZE sp2_sp3_1 C3 C4 C26 C25 180.000 20.0 6 +QZE const_2 C14 C10 C9 C16 0.000 0.0 1 +QZE const_3 C14 C10 C11 O12 0.000 0.0 1 +QZE const_4 C7 C8 C9 C16 180.000 0.0 1 +QZE const_5 C5 C7 C8 C9 180.000 0.0 1 +QZE const_6 C5 C7 N13 C11 180.000 0.0 1 +QZE sp2_sp3_2 C9 C8 C25 C26 180.000 20.0 6 +QZE const_7 C6 C1 C2 C3 0.000 0.0 1 +QZE const_8 C2 C1 C6 C5 0.000 0.0 1 +QZE const_9 O12 C11 N13 C7 180.000 0.0 1 +QZE sp3_sp3_1 C8 C25 C26 C4 60.000 10.0 3 +QZE const_10 C28 N29 N30 C31 0.000 0.0 1 +QZE const_11 C1 C2 C3 C27 180.000 0.0 1 +QZE const_12 C4 C5 C6 C1 0.000 0.0 1 +QZE const_13 C21 C16 C17 C18 0.000 0.0 1 +QZE const_14 C16 C17 C18 C19 0.000 0.0 1 +QZE const_15 C17 C16 C21 C20 0.000 0.0 1 +QZE const_16 C19 C20 C21 C16 0.000 0.0 1 +QZE const_17 C17 C18 C19 C22 180.000 0.0 1 +QZE const_18 C22 C19 C20 C21 180.000 0.0 1 +QZE const_19 C28 C27 C31 N30 0.000 0.0 1 +QZE const_20 C27 C31 N30 N29 0.000 0.0 1 +QZE const_21 C31 C27 C28 N29 0.000 0.0 1 +QZE const_22 C27 C28 N29 N30 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -QZE plan-1 C1 0.020 -QZE plan-1 C2 0.020 +QZE plan-1 C1 0.020 +QZE plan-1 C2 0.020 QZE plan-1 C26 0.020 QZE plan-1 C27 0.020 -QZE plan-1 C3 0.020 -QZE plan-1 C4 0.020 -QZE plan-1 C5 0.020 -QZE plan-1 C6 0.020 -QZE plan-1 C7 0.020 -QZE plan-1 H1 0.020 -QZE plan-1 H2 0.020 -QZE plan-1 H6 0.020 +QZE plan-1 C3 0.020 +QZE plan-1 C4 0.020 +QZE plan-1 C5 0.020 +QZE plan-1 C6 0.020 +QZE plan-1 C7 0.020 +QZE plan-1 H1 0.020 +QZE plan-1 H2 0.020 +QZE plan-1 H6 0.020 QZE plan-2 C27 0.020 QZE plan-2 C28 0.020 -QZE plan-2 C3 0.020 +QZE plan-2 C3 0.020 QZE plan-2 C31 0.020 QZE plan-2 H28 0.020 QZE plan-2 H30 0.020 @@ -293,7 +344,7 @@ QZE plan-3 C19 0.020 QZE plan-3 C20 0.020 QZE plan-3 C21 0.020 QZE plan-3 C22 0.020 -QZE plan-3 C9 0.020 +QZE plan-3 C9 0.020 QZE plan-3 H17 0.020 QZE plan-3 H18 0.020 QZE plan-3 H20 0.020 @@ -303,10 +354,10 @@ QZE plan-4 C11 0.020 QZE plan-4 C14 0.020 QZE plan-4 C16 0.020 QZE plan-4 C25 0.020 -QZE plan-4 C5 0.020 -QZE plan-4 C7 0.020 -QZE plan-4 C8 0.020 -QZE plan-4 C9 0.020 +QZE plan-4 C5 0.020 +QZE plan-4 C7 0.020 +QZE plan-4 C8 0.020 +QZE plan-4 C9 0.020 QZE plan-4 H13 0.020 QZE plan-4 N13 0.020 QZE plan-4 O12 0.020 @@ -315,26 +366,61 @@ QZE plan-5 C22 0.020 QZE plan-5 O23 0.020 QZE plan-5 O24 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QZE ring-1 C1 YES +QZE ring-1 C2 YES +QZE ring-1 C6 YES +QZE ring-1 C3 YES +QZE ring-1 C5 YES +QZE ring-1 C4 YES +QZE ring-2 C31 YES +QZE ring-2 C28 YES +QZE ring-2 C27 YES +QZE ring-2 N30 YES +QZE ring-2 N29 YES +QZE ring-3 C17 YES +QZE ring-3 C21 YES +QZE ring-3 C18 YES +QZE ring-3 C20 YES +QZE ring-3 C16 YES +QZE ring-3 C19 YES +QZE ring-4 C5 NO +QZE ring-4 C4 NO +QZE ring-4 C7 NO +QZE ring-4 C8 NO +QZE ring-4 C26 NO +QZE ring-4 C25 NO +QZE ring-5 C10 YES +QZE ring-5 C9 YES +QZE ring-5 C7 YES +QZE ring-5 C8 YES +QZE ring-5 C11 YES +QZE ring-5 N13 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -QZE SMILES ACDLabs 12.01 O=C(O)c1ccc(cc1)C4=C(C#N)C(=O)NC=5c3c(c(c2cnnc2)ccc3)CCC4=5 -QZE InChI InChI 1.03 InChI=1S/C24H16N4O3/c25-10-20-21(13-4-6-14(7-5-13)24(30)31)19-9-8-17-16(15-11-26-27-12-15)2-1-3-18(17)22(19)28-23(20)29/h1-7,11-12H,8-9H2,(H,26,27)(H,28,29)(H,30,31) -QZE InChIKey InChI 1.03 STALUGJGAYBZIU-UHFFFAOYSA-N -QZE SMILES_CANONICAL CACTVS 3.385 OC(=O)c1ccc(cc1)C2=C(C#N)C(=O)NC3=C2CCc4c(cccc34)c5c[nH]nc5 -QZE SMILES CACTVS 3.385 OC(=O)c1ccc(cc1)C2=C(C#N)C(=O)NC3=C2CCc4c(cccc34)c5c[nH]nc5 -QZE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(c2c(c1)C3=C(CC2)C(=C(C(=O)N3)C#N)c4ccc(cc4)C(=O)O)c5c[nH]nc5 -QZE SMILES "OpenEye OEToolkits" 1.7.6 c1cc(c2c(c1)C3=C(CC2)C(=C(C(=O)N3)C#N)c4ccc(cc4)C(=O)O)c5c[nH]nc5 +QZE SMILES ACDLabs 12.01 "O=C(O)c1ccc(cc1)C4=C(C#N)C(=O)NC=5c3c(c(c2cnnc2)ccc3)CCC4=5" +QZE InChI InChI 1.03 "InChI=1S/C24H16N4O3/c25-10-20-21(13-4-6-14(7-5-13)24(30)31)19-9-8-17-16(15-11-26-27-12-15)2-1-3-18(17)22(19)28-23(20)29/h1-7,11-12H,8-9H2,(H,26,27)(H,28,29)(H,30,31)" +QZE InChIKey InChI 1.03 STALUGJGAYBZIU-UHFFFAOYSA-N +QZE SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(cc1)C2=C(C#N)C(=O)NC3=C2CCc4c(cccc34)c5c[nH]nc5" +QZE SMILES CACTVS 3.385 "OC(=O)c1ccc(cc1)C2=C(C#N)C(=O)NC3=C2CCc4c(cccc34)c5c[nH]nc5" +QZE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c2c(c1)C3=C(CC2)C(=C(C(=O)N3)C#N)c4ccc(cc4)C(=O)O)c5c[nH]nc5" +QZE SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c2c(c1)C3=C(CC2)C(=C(C(=O)N3)C#N)c4ccc(cc4)C(=O)O)c5c[nH]nc5" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -QZE acedrg 243 "dictionary generator" -QZE acedrg_database 11 "data source" -QZE rdkit 2017.03.2 "Chemoinformatics tool" -QZE refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QZE acedrg 326 "dictionary generator" +QZE acedrg_database 12 "data source" +QZE rdkit 2023.03.3 "Chemoinformatics tool" +QZE servalcat 0.4.120 'optimization tool' diff --git a/q/QZV.cif b/q/QZV.cif index 4da2c24ab..f37fb7f64 100644 --- a/q/QZV.cif +++ b/q/QZV.cif @@ -13,220 +13,322 @@ data_comp_QZV loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QZV C10 C CR16 0 0.420 17.423 -13.581 -QZV C13 C C 0 -2.700 18.944 -15.105 -QZV C15 C CH2 0 -3.385 20.553 -16.817 -QZV C21 C CH2 0 1.048 23.783 -20.797 -QZV C22 C CH2 0 1.152 25.200 -21.306 -QZV C24 C C 0 3.514 25.866 -20.922 -QZV C26 C CR16 0 4.473 23.717 -21.808 -QZV C28 C CR6 0 4.827 23.358 -24.176 -QZV C02 C C 0 0.846 18.195 -7.229 -QZV C04 C CH2 0 2.316 18.521 -7.469 -QZV C05 C CR5 0 3.072 17.358 -8.037 -QZV C06 C CR5 0 2.940 16.797 -9.318 -QZV C07 C CSP 0 2.085 17.152 -10.401 -QZV C08 C CSP 0 1.273 17.355 -11.263 -QZV C09 C CR6 0 0.281 17.752 -12.228 -QZV C11 C CR16 0 -0.538 17.807 -14.504 -QZV C12 C CR6 0 -1.657 18.527 -14.106 -QZV C16 C CH2 0 -2.875 21.809 -17.483 -QZV C18 C CH2 0 -1.381 22.578 -19.167 -QZV C19 C CH2 0 -0.623 22.123 -20.374 -QZV C25 C CR6 0 3.964 24.986 -22.056 -QZV C27 C CR16 0 4.894 22.907 -22.853 -QZV C29 C CSP 0 5.266 22.523 -25.264 -QZV C30 C CSP 0 5.628 21.906 -26.225 -QZV C31 C CR5 0 6.144 21.219 -27.361 -QZV C32 C CR5 0 6.353 21.658 -28.680 -QZV C33 C CH2 0 6.073 23.016 -29.245 -QZV C34 C C 0 7.309 23.911 -29.246 -QZV C37 C CR56 0 6.896 20.546 -29.410 -QZV C38 C CR16 0 7.310 20.335 -30.732 -QZV C39 C CR6 0 7.800 19.086 -31.098 -QZV C40 C CH3 0 8.255 18.824 -32.512 -QZV C41 C CR16 0 7.870 18.062 -30.138 -QZV C42 C CR16 0 7.464 18.244 -28.812 -QZV C43 C CR56 0 6.984 19.501 -28.495 -QZV C45 C CR16 0 4.323 24.641 -24.415 -QZV C46 C CR16 0 3.904 25.443 -23.367 -QZV C49 C CR16 0 -1.805 18.858 -12.765 -QZV C50 C CR16 0 -0.849 18.477 -11.834 -QZV C52 C CR56 0 4.505 15.631 -8.252 -QZV C53 C CR16 0 5.481 14.695 -7.966 -QZV C54 C CR16 0 6.046 14.770 -6.689 -QZV C55 C CR6 0 5.653 15.735 -5.744 -QZV C56 C CH3 0 6.302 15.763 -4.383 -QZV C57 C CR16 0 4.667 16.657 -6.077 -QZV C58 C CR56 0 4.083 16.604 -7.351 -QZV N14 N NH1 0 -2.434 20.023 -15.848 -QZV N23 N NH1 0 2.207 25.945 -20.627 -QZV O01 O OC -1 0.543 17.699 -6.129 -QZV O03 O O 0 0.047 18.446 -8.150 -QZV O17 O O2 0 -1.969 21.454 -18.521 -QZV O20 O O2 0 -0.230 23.257 -21.144 -QZV O35 O O 0 8.022 23.898 -30.265 -QZV O36 O OC -1 7.521 24.592 -28.227 -QZV O44 O O2 0 6.533 19.897 -27.252 -QZV O47 O O 0 4.348 26.510 -20.285 -QZV O48 O O 0 -3.751 18.312 -15.210 -QZV O51 O O2 0 3.820 15.737 -9.445 -QZV H101 H H 0 1.173 16.936 -13.867 -QZV H151 H H 0 -3.557 19.870 -17.501 -QZV H152 H H 0 -4.231 20.750 -16.359 -QZV H211 H H 0 1.165 23.772 -19.822 -QZV H212 H H 0 1.752 23.231 -21.197 -QZV H222 H H 0 0.297 25.657 -21.151 -QZV H221 H H 0 1.313 25.193 -22.273 -QZV H261 H H 0 4.522 23.398 -20.924 -QZV H042 H H 0 2.724 18.792 -6.618 -QZV H041 H H 0 2.375 19.282 -8.087 -QZV H111 H H 0 -0.428 17.577 -15.410 -QZV H161 H H 0 -2.423 22.377 -16.823 -QZV H162 H H 0 -3.628 22.313 -17.858 -QZV H182 H H 0 -2.081 23.213 -19.436 -QZV H181 H H 0 -0.773 23.036 -18.546 -QZV H192 H H 0 -1.193 21.538 -20.919 -QZV H191 H H 0 0.168 21.610 -20.097 -QZV H271 H H 0 5.230 22.048 -22.669 -QZV H331 H H 0 5.368 23.451 -28.717 -QZV H332 H H 0 5.747 22.926 -30.167 -QZV H381 H H 0 7.258 21.031 -31.368 -QZV H401 H H 0 8.931 18.126 -32.511 -QZV H402 H H 0 8.630 19.636 -32.889 -QZV H403 H H 0 7.498 18.538 -33.049 -QZV H411 H H 0 8.202 17.226 -30.395 -QZV H421 H H 0 7.514 17.550 -28.172 -QZV H451 H H 0 4.269 24.964 -25.297 -QZV H461 H H 0 3.565 26.302 -23.546 -QZV H491 H H 0 -2.559 19.345 -12.484 -QZV H501 H H 0 -0.963 18.708 -10.930 -QZV H531 H H 0 5.751 14.043 -8.596 -QZV H541 H H 0 6.710 14.156 -6.454 -QZV H562 H H 0 5.693 16.163 -3.741 -QZV H561 H H 0 7.118 16.287 -4.423 -QZV H563 H H 0 6.513 14.857 -4.105 -QZV H571 H H 0 4.394 17.309 -5.452 -QZV H141 H H 0 -1.662 20.426 -15.756 -QZV H231 H H 0 1.966 26.481 -19.981 +QZV C10 C1 C CR16 0 -1.353 16.635 -14.729 +QZV C13 C2 C C 0 -4.097 19.139 -15.435 +QZV C15 C3 C CH2 0 -5.565 21.147 -15.607 +QZV C21 C4 C CH2 0 -1.897 21.252 -21.553 +QZV C22 C5 C CH2 0 -1.604 22.211 -22.684 +QZV C24 C6 C C 0 0.431 23.316 -23.585 +QZV C26 C7 C CR16 0 2.765 22.335 -23.132 +QZV C28 C8 C CR6 0 4.728 23.354 -24.082 +QZV C02 C9 C C 0 2.108 17.234 -8.941 +QZV C04 C10 C CH2 0 3.104 17.107 -10.098 +QZV C05 C11 C CR5 0 3.171 15.758 -10.745 +QZV C06 C12 C CR5 0 2.346 15.263 -11.743 +QZV C07 C13 C CSP 0 1.249 15.868 -12.407 +QZV C08 C14 C CSP 0 0.324 16.409 -12.943 +QZV C09 C15 C CR6 0 -0.776 17.099 -13.552 +QZV C11 C16 C CR16 0 -2.415 17.303 -15.305 +QZV C12 C17 C CR6 0 -2.924 18.470 -14.744 +QZV C16 C18 C CH2 0 -5.132 22.034 -16.746 +QZV C18 C19 C CH2 0 -4.406 21.821 -19.083 +QZV C19 C20 C CH2 0 -3.745 20.809 -19.969 +QZV C25 C21 C CR6 0 1.938 23.272 -23.745 +QZV C27 C22 C CR16 0 4.132 22.367 -23.305 +QZV C29 C23 C CSP 0 6.151 23.395 -24.262 +QZV C30 C24 C CSP 0 7.336 23.461 -24.424 +QZV C31 C25 C CR5 0 8.733 23.578 -24.638 +QZV C32 C26 C CR5 0 9.431 24.340 -25.560 +QZV C33 C27 C CH2 0 8.862 25.257 -26.597 +QZV C34 C28 C C 0 8.552 26.679 -26.121 +QZV C37 C29 C CR56 0 10.825 24.083 -25.334 +QZV C38 C30 C CR16 0 12.018 24.521 -25.908 +QZV C39 C31 C CR6 0 13.226 24.051 -25.420 +QZV C40 C32 C CH3 0 14.532 24.509 -26.026 +QZV C41 C33 C CR16 0 13.226 23.137 -24.362 +QZV C42 C34 C CR16 0 12.062 22.678 -23.766 +QZV C43 C35 C CR56 0 10.883 23.176 -24.282 +QZV C45 C36 C CR16 0 3.910 24.305 -24.680 +QZV C46 C37 C CR16 0 2.541 24.272 -24.501 +QZV C49 C38 C CR16 0 -2.350 18.920 -13.558 +QZV C50 C39 C CR16 0 -1.292 18.254 -12.979 +QZV C52 C40 C CR56 0 3.803 13.658 -11.280 +QZV C53 C41 C CR16 0 4.492 12.464 -11.290 +QZV C54 C42 C CR16 0 5.547 12.365 -10.396 +QZV C55 C43 C CR6 0 5.907 13.404 -9.533 +QZV C56 C44 C CH3 0 7.068 13.230 -8.581 +QZV C57 C45 C CR16 0 5.185 14.586 -9.556 +QZV C58 C46 C CR56 0 4.116 14.722 -10.442 +QZV N14 N1 N NH1 0 -4.453 20.382 -15.056 +QZV N23 N2 N NH1 0 -0.200 22.237 -23.084 +QZV O01 O1 O OC -1 2.531 17.018 -7.782 +QZV O03 O2 O O 0 0.928 17.548 -9.220 +QZV O17 O3 O O2 0 -4.748 21.212 -17.844 +QZV O20 O4 O O2 0 -3.235 21.473 -21.120 +QZV O35 O5 O O 0 9.433 27.554 -26.284 +QZV O36 O6 O OC -1 7.434 26.885 -25.594 +QZV O44 O7 O O 0 9.620 22.855 -23.843 +QZV O47 O8 O O 0 -0.199 24.326 -23.924 +QZV O48 O9 O O 0 -4.685 18.560 -16.357 +QZV O51 O10 O O 0 2.728 13.966 -12.081 +QZV H101 H101 H H 0 -1.019 15.853 -15.136 +QZV H151 H151 H H 0 -6.264 20.537 -15.918 +QZV H152 H152 H H 0 -5.950 21.703 -14.898 +QZV H211 H211 H H 0 -1.269 21.408 -20.811 +QZV H212 H212 H H 0 -1.792 20.325 -21.861 +QZV H222 H222 H H 0 -2.148 21.964 -23.459 +QZV H221 H221 H H 0 -1.878 23.110 -22.410 +QZV H261 H261 H H 0 2.391 21.655 -22.602 +QZV H042 H042 H H 0 2.868 17.775 -10.778 +QZV H041 H041 H H 0 3.995 17.343 -9.760 +QZV H111 H111 H H 0 -2.782 16.969 -16.105 +QZV H161 H161 H H 0 -5.874 22.626 -17.007 +QZV H162 H162 H H 0 -4.375 22.594 -16.463 +QZV H182 H182 H H 0 -5.218 22.164 -19.520 +QZV H181 H181 H H 0 -3.793 22.576 -18.934 +QZV H192 H192 H H 0 -3.021 20.362 -19.476 +QZV H191 H191 H H 0 -4.400 20.128 -20.242 +QZV H271 H271 H H 0 4.669 21.712 -22.890 +QZV H331 H331 H H 0 9.492 25.318 -27.348 +QZV H332 H332 H H 0 8.033 24.865 -26.948 +QZV H381 H381 H H 0 12.001 25.137 -26.622 +QZV H401 H401 H H 0 15.231 24.498 -25.350 +QZV H402 H402 H H 0 14.436 25.414 -26.370 +QZV H403 H403 H H 0 14.779 23.914 -26.754 +QZV H411 H411 H H 0 14.049 22.824 -24.040 +QZV H421 H421 H H 0 12.074 22.062 -23.050 +QZV H451 H451 H H 0 4.293 24.983 -25.211 +QZV H461 H461 H H 0 2.011 24.924 -24.924 +QZV H491 H491 H H 0 -2.675 19.698 -13.144 +QZV H501 H501 H H 0 -0.915 18.586 -12.180 +QZV H531 H531 H H 0 4.259 11.755 -11.870 +QZV H541 H541 H H 0 6.042 11.569 -10.371 +QZV H562 H562 H H 0 7.485 14.091 -8.408 +QZV H561 H561 H H 0 7.727 12.630 -8.971 +QZV H563 H563 H H 0 6.748 12.854 -7.744 +QZV H571 H571 H H 0 5.415 15.295 -8.979 +QZV H141 H141 H H 0 -4.009 20.821 -14.462 +QZV H231 H231 H H 0 0.207 21.473 -23.044 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QZV C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +QZV C13 C(C[6a]C[6a]2)(NCH)(O) +QZV C15 C(CHHO)(NCH)(H)2 +QZV C21 C(CHHN)(OC)(H)2 +QZV C22 C(CHHO)(NCH)(H)2 +QZV C24 C(C[6a]C[6a]2)(NCH)(O) +QZV C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +QZV C28 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +QZV C02 C(CC[5a]HH)(O)2 +QZV C04 C(C[5a]C[5a,6a]C[5a])(COO)(H)2 +QZV C05 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCHH){1|H<1>,2|C<3>} +QZV C06 C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CC){2|C<3>} +QZV C07 C(C[5a]C[5a]O[5a])(CC[6a]) +QZV C08 C(C[6a]C[6a]2)(CC[5a]) +QZV C09 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +QZV C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +QZV C12 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +QZV C16 C(CHHN)(OC)(H)2 +QZV C18 C(CHHO)(OC)(H)2 +QZV C19 C(CHHO)(OC)(H)2 +QZV C25 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +QZV C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +QZV C29 C(C[6a]C[6a]2)(CC[5a]) +QZV C30 C(C[5a]C[5a]O[5a])(CC[6a]) +QZV C31 C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CC){2|C<3>} +QZV C32 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCHH){1|H<1>,2|C<3>} +QZV C33 C(C[5a]C[5a,6a]C[5a])(COO)(H)2 +QZV C34 C(CC[5a]HH)(O)2 +QZV C37 C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|C<4>,1|H<1>} +QZV C38 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +QZV C39 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CH3){1|H<1>,2|C<3>} +QZV C40 C(C[6a]C[6a]2)(H)3 +QZV C41 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|O<2>} +QZV C42 C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|C<4>,3|C<3>} +QZV C43 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>,2|H<1>} +QZV C45 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +QZV C46 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +QZV C49 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +QZV C50 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +QZV C52 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>,2|H<1>} +QZV C53 C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|C<4>,3|C<3>} +QZV C54 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|O<2>} +QZV C55 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CH3){1|H<1>,2|C<3>} +QZV C56 C(C[6a]C[6a]2)(H)3 +QZV C57 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +QZV C58 C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|C<4>,1|H<1>} +QZV N14 N(CC[6a]O)(CCHH)(H) +QZV N23 N(CC[6a]O)(CCHH)(H) +QZV O01 O(CCO) +QZV O03 O(CCO) +QZV O17 O(CCHH)2 +QZV O20 O(CCHH)2 +QZV O35 O(CCO) +QZV O36 O(CCO) +QZV O44 O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>} +QZV O47 O(CC[6a]N) +QZV O48 O(CC[6a]N) +QZV O51 O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>} +QZV H101 H(C[6a]C[6a]2) +QZV H151 H(CCHN) +QZV H152 H(CCHN) +QZV H211 H(CCHO) +QZV H212 H(CCHO) +QZV H222 H(CCHN) +QZV H221 H(CCHN) +QZV H261 H(C[6a]C[6a]2) +QZV H042 H(CC[5a]CH) +QZV H041 H(CC[5a]CH) +QZV H111 H(C[6a]C[6a]2) +QZV H161 H(CCHO) +QZV H162 H(CCHO) +QZV H182 H(CCHO) +QZV H181 H(CCHO) +QZV H192 H(CCHO) +QZV H191 H(CCHO) +QZV H271 H(C[6a]C[6a]2) +QZV H331 H(CC[5a]CH) +QZV H332 H(CC[5a]CH) +QZV H381 H(C[6a]C[5a,6a]C[6a]) +QZV H401 H(CC[6a]HH) +QZV H402 H(CC[6a]HH) +QZV H403 H(CC[6a]HH) +QZV H411 H(C[6a]C[6a]2) +QZV H421 H(C[6a]C[5a,6a]C[6a]) +QZV H451 H(C[6a]C[6a]2) +QZV H461 H(C[6a]C[6a]2) +QZV H491 H(C[6a]C[6a]2) +QZV H501 H(C[6a]C[6a]2) +QZV H531 H(C[6a]C[5a,6a]C[6a]) +QZV H541 H(C[6a]C[6a]2) +QZV H562 H(CC[6a]HH) +QZV H561 H(CC[6a]HH) +QZV H563 H(CC[6a]HH) +QZV H571 H(C[6a]C[5a,6a]C[6a]) +QZV H141 H(NCC) +QZV H231 H(NCC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -QZV C39 C40 SINGLE n 1.508 0.0100 1.508 0.0100 -QZV C38 C39 SINGLE y 1.386 0.0100 1.386 0.0100 -QZV C39 C41 DOUBLE y 1.388 0.0200 1.388 0.0200 -QZV C37 C38 DOUBLE y 1.398 0.0105 1.398 0.0105 -QZV C34 O35 DOUBLE n 1.244 0.0200 1.244 0.0200 -QZV C41 C42 SINGLE y 1.386 0.0171 1.386 0.0171 -QZV C32 C37 SINGLE y 1.439 0.0100 1.439 0.0100 -QZV C37 C43 SINGLE y 1.392 0.0100 1.392 0.0100 -QZV C33 C34 SINGLE n 1.525 0.0126 1.525 0.0126 -QZV C32 C33 SINGLE n 1.498 0.0100 1.498 0.0100 -QZV C34 O36 SINGLE n 1.244 0.0200 1.244 0.0200 -QZV C42 C43 DOUBLE y 1.380 0.0100 1.380 0.0100 -QZV C31 C32 DOUBLE y 1.404 0.0200 1.404 0.0200 -QZV C43 O44 SINGLE y 1.378 0.0100 1.378 0.0100 -QZV C31 O44 SINGLE y 1.373 0.0171 1.373 0.0171 -QZV C30 C31 SINGLE n 1.425 0.0114 1.425 0.0114 -QZV C29 C30 TRIPLE n 1.196 0.0144 1.196 0.0144 -QZV C28 C29 SINGLE n 1.440 0.0103 1.440 0.0103 -QZV C28 C45 DOUBLE y 1.396 0.0100 1.396 0.0100 -QZV C28 C27 SINGLE y 1.396 0.0100 1.396 0.0100 -QZV C45 C46 SINGLE y 1.381 0.0100 1.381 0.0100 -QZV C26 C27 DOUBLE y 1.383 0.0120 1.383 0.0120 -QZV C25 C46 DOUBLE y 1.385 0.0100 1.385 0.0100 -QZV C26 C25 SINGLE y 1.385 0.0100 1.385 0.0100 -QZV C24 C25 SINGLE n 1.502 0.0100 1.502 0.0100 -QZV C24 O47 DOUBLE n 1.230 0.0114 1.230 0.0114 -QZV C24 N23 SINGLE n 1.333 0.0111 1.333 0.0111 -QZV C22 N23 SINGLE n 1.455 0.0100 1.455 0.0100 -QZV C21 C22 SINGLE n 1.509 0.0107 1.509 0.0107 -QZV C21 O20 SINGLE n 1.422 0.0113 1.422 0.0113 -QZV C19 O20 SINGLE n 1.423 0.0106 1.423 0.0106 -QZV C18 C19 SINGLE n 1.496 0.0200 1.496 0.0200 -QZV C18 O17 SINGLE n 1.423 0.0106 1.423 0.0106 -QZV C16 O17 SINGLE n 1.422 0.0113 1.422 0.0113 -QZV C15 C16 SINGLE n 1.509 0.0107 1.509 0.0107 -QZV C13 O48 DOUBLE n 1.230 0.0114 1.230 0.0114 -QZV C15 N14 SINGLE n 1.455 0.0100 1.455 0.0100 -QZV C13 N14 SINGLE n 1.333 0.0111 1.333 0.0111 -QZV C13 C12 SINGLE n 1.502 0.0100 1.502 0.0100 -QZV C11 C12 SINGLE y 1.385 0.0100 1.385 0.0100 -QZV C10 C11 DOUBLE y 1.381 0.0100 1.381 0.0100 -QZV C12 C49 DOUBLE y 1.385 0.0100 1.385 0.0100 -QZV C10 C09 SINGLE y 1.396 0.0100 1.396 0.0100 -QZV C49 C50 SINGLE y 1.383 0.0120 1.383 0.0120 -QZV C09 C50 DOUBLE y 1.396 0.0100 1.396 0.0100 -QZV C08 C09 SINGLE n 1.440 0.0103 1.440 0.0103 -QZV C07 C08 TRIPLE n 1.196 0.0144 1.196 0.0144 -QZV C06 C07 SINGLE n 1.425 0.0114 1.425 0.0114 -QZV C06 O51 SINGLE y 1.373 0.0171 1.373 0.0171 -QZV C52 O51 SINGLE y 1.378 0.0100 1.378 0.0100 -QZV C05 C06 DOUBLE y 1.404 0.0200 1.404 0.0200 -QZV C02 O03 DOUBLE n 1.244 0.0200 1.244 0.0200 -QZV C52 C53 SINGLE y 1.380 0.0100 1.380 0.0100 -QZV C52 C58 DOUBLE y 1.392 0.0100 1.392 0.0100 -QZV C53 C54 DOUBLE y 1.386 0.0171 1.386 0.0171 -QZV C04 C05 SINGLE n 1.498 0.0100 1.498 0.0100 -QZV C05 C58 SINGLE y 1.439 0.0100 1.439 0.0100 -QZV C02 C04 SINGLE n 1.525 0.0126 1.525 0.0126 -QZV C02 O01 SINGLE n 1.244 0.0200 1.244 0.0200 -QZV C57 C58 SINGLE y 1.398 0.0105 1.398 0.0105 -QZV C54 C55 SINGLE y 1.388 0.0200 1.388 0.0200 -QZV C55 C57 DOUBLE y 1.386 0.0100 1.386 0.0100 -QZV C55 C56 SINGLE n 1.508 0.0100 1.508 0.0100 -QZV C10 H101 SINGLE n 1.082 0.0130 0.941 0.0168 -QZV C15 H151 SINGLE n 1.089 0.0100 0.982 0.0177 -QZV C15 H152 SINGLE n 1.089 0.0100 0.982 0.0177 -QZV C21 H211 SINGLE n 1.089 0.0100 0.981 0.0174 -QZV C21 H212 SINGLE n 1.089 0.0100 0.981 0.0174 -QZV C22 H222 SINGLE n 1.089 0.0100 0.982 0.0177 -QZV C22 H221 SINGLE n 1.089 0.0100 0.982 0.0177 -QZV C26 H261 SINGLE n 1.082 0.0130 0.941 0.0168 -QZV C04 H042 SINGLE n 1.089 0.0100 0.982 0.0200 -QZV C04 H041 SINGLE n 1.089 0.0100 0.982 0.0200 -QZV C11 H111 SINGLE n 1.082 0.0130 0.941 0.0168 -QZV C16 H161 SINGLE n 1.089 0.0100 0.981 0.0174 -QZV C16 H162 SINGLE n 1.089 0.0100 0.981 0.0174 -QZV C18 H182 SINGLE n 1.089 0.0100 0.982 0.0175 -QZV C18 H181 SINGLE n 1.089 0.0100 0.982 0.0175 -QZV C19 H192 SINGLE n 1.089 0.0100 0.982 0.0175 -QZV C19 H191 SINGLE n 1.089 0.0100 0.982 0.0175 -QZV C27 H271 SINGLE n 1.082 0.0130 0.941 0.0168 -QZV C33 H331 SINGLE n 1.089 0.0100 0.982 0.0200 -QZV C33 H332 SINGLE n 1.089 0.0100 0.982 0.0200 -QZV C38 H381 SINGLE n 1.082 0.0130 0.944 0.0100 -QZV C40 H401 SINGLE n 1.089 0.0100 0.971 0.0135 -QZV C40 H402 SINGLE n 1.089 0.0100 0.971 0.0135 -QZV C40 H403 SINGLE n 1.089 0.0100 0.971 0.0135 -QZV C41 H411 SINGLE n 1.082 0.0130 0.935 0.0103 -QZV C42 H421 SINGLE n 1.082 0.0130 0.946 0.0100 -QZV C45 H451 SINGLE n 1.082 0.0130 0.941 0.0168 -QZV C46 H461 SINGLE n 1.082 0.0130 0.941 0.0168 -QZV C49 H491 SINGLE n 1.082 0.0130 0.941 0.0168 -QZV C50 H501 SINGLE n 1.082 0.0130 0.941 0.0168 -QZV C53 H531 SINGLE n 1.082 0.0130 0.946 0.0100 -QZV C54 H541 SINGLE n 1.082 0.0130 0.935 0.0103 -QZV C56 H562 SINGLE n 1.089 0.0100 0.971 0.0135 -QZV C56 H561 SINGLE n 1.089 0.0100 0.971 0.0135 -QZV C56 H563 SINGLE n 1.089 0.0100 0.971 0.0135 -QZV C57 H571 SINGLE n 1.082 0.0130 0.944 0.0100 -QZV N14 H141 SINGLE n 1.016 0.0100 0.873 0.0200 -QZV N23 H231 SINGLE n 1.016 0.0100 0.873 0.0200 +QZV C39 C40 SINGLE n 1.509 0.0100 1.509 0.0100 +QZV C38 C39 SINGLE y 1.384 0.0100 1.384 0.0100 +QZV C39 C41 DOUBLE y 1.393 0.0157 1.393 0.0157 +QZV C37 C38 DOUBLE y 1.395 0.0100 1.395 0.0100 +QZV C34 O35 DOUBLE n 1.253 0.0138 1.253 0.0138 +QZV C41 C42 SINGLE y 1.385 0.0151 1.385 0.0151 +QZV C32 C37 SINGLE y 1.438 0.0108 1.438 0.0108 +QZV C37 C43 SINGLE y 1.393 0.0100 1.393 0.0100 +QZV C33 C34 SINGLE n 1.531 0.0149 1.531 0.0149 +QZV C32 C33 SINGLE n 1.497 0.0100 1.497 0.0100 +QZV C34 O36 SINGLE n 1.253 0.0138 1.253 0.0138 +QZV C42 C43 DOUBLE y 1.380 0.0100 1.380 0.0100 +QZV C31 C32 DOUBLE y 1.385 0.0200 1.385 0.0200 +QZV C43 O44 SINGLE y 1.374 0.0100 1.374 0.0100 +QZV C31 O44 SINGLE y 1.391 0.0106 1.391 0.0106 +QZV C30 C31 SINGLE n 1.418 0.0100 1.418 0.0100 +QZV C29 C30 TRIPLE n 1.198 0.0106 1.198 0.0106 +QZV C28 C29 SINGLE n 1.435 0.0100 1.435 0.0100 +QZV C28 C45 DOUBLE y 1.393 0.0121 1.393 0.0121 +QZV C28 C27 SINGLE y 1.393 0.0121 1.393 0.0121 +QZV C45 C46 SINGLE y 1.381 0.0100 1.381 0.0100 +QZV C26 C27 DOUBLE y 1.378 0.0100 1.378 0.0100 +QZV C25 C46 DOUBLE y 1.386 0.0100 1.386 0.0100 +QZV C26 C25 SINGLE y 1.386 0.0100 1.386 0.0100 +QZV C24 C25 SINGLE n 1.501 0.0108 1.501 0.0108 +QZV C24 O47 DOUBLE n 1.230 0.0143 1.230 0.0143 +QZV C24 N23 SINGLE n 1.337 0.0100 1.337 0.0100 +QZV C22 N23 SINGLE n 1.454 0.0100 1.454 0.0100 +QZV C21 C22 SINGLE n 1.506 0.0200 1.506 0.0200 +QZV C21 O20 SINGLE n 1.419 0.0115 1.419 0.0115 +QZV C19 O20 SINGLE n 1.419 0.0100 1.419 0.0100 +QZV C18 C19 SINGLE n 1.499 0.0100 1.499 0.0100 +QZV C18 O17 SINGLE n 1.419 0.0100 1.419 0.0100 +QZV C16 O17 SINGLE n 1.419 0.0115 1.419 0.0115 +QZV C15 C16 SINGLE n 1.506 0.0200 1.506 0.0200 +QZV C13 O48 DOUBLE n 1.230 0.0143 1.230 0.0143 +QZV C15 N14 SINGLE n 1.454 0.0100 1.454 0.0100 +QZV C13 N14 SINGLE n 1.337 0.0100 1.337 0.0100 +QZV C13 C12 SINGLE n 1.501 0.0108 1.501 0.0108 +QZV C11 C12 SINGLE y 1.386 0.0100 1.386 0.0100 +QZV C10 C11 DOUBLE y 1.381 0.0100 1.381 0.0100 +QZV C12 C49 DOUBLE y 1.386 0.0100 1.386 0.0100 +QZV C10 C09 SINGLE y 1.393 0.0121 1.393 0.0121 +QZV C49 C50 SINGLE y 1.378 0.0100 1.378 0.0100 +QZV C09 C50 DOUBLE y 1.393 0.0121 1.393 0.0121 +QZV C08 C09 SINGLE n 1.435 0.0100 1.435 0.0100 +QZV C07 C08 TRIPLE n 1.198 0.0106 1.198 0.0106 +QZV C06 C07 SINGLE n 1.418 0.0100 1.418 0.0100 +QZV C06 O51 SINGLE y 1.391 0.0106 1.391 0.0106 +QZV C52 O51 SINGLE y 1.374 0.0100 1.374 0.0100 +QZV C05 C06 DOUBLE y 1.385 0.0200 1.385 0.0200 +QZV C02 O03 DOUBLE n 1.253 0.0138 1.253 0.0138 +QZV C52 C53 SINGLE y 1.380 0.0100 1.380 0.0100 +QZV C52 C58 DOUBLE y 1.393 0.0100 1.393 0.0100 +QZV C53 C54 DOUBLE y 1.385 0.0151 1.385 0.0151 +QZV C04 C05 SINGLE n 1.497 0.0100 1.497 0.0100 +QZV C05 C58 SINGLE y 1.438 0.0108 1.438 0.0108 +QZV C02 C04 SINGLE n 1.531 0.0149 1.531 0.0149 +QZV C02 O01 SINGLE n 1.253 0.0138 1.253 0.0138 +QZV C57 C58 SINGLE y 1.395 0.0100 1.395 0.0100 +QZV C54 C55 SINGLE y 1.393 0.0157 1.393 0.0157 +QZV C55 C57 DOUBLE y 1.384 0.0100 1.384 0.0100 +QZV C55 C56 SINGLE n 1.509 0.0100 1.509 0.0100 +QZV C10 H101 SINGLE n 1.085 0.0150 0.943 0.0163 +QZV C15 H151 SINGLE n 1.092 0.0100 0.979 0.0175 +QZV C15 H152 SINGLE n 1.092 0.0100 0.979 0.0175 +QZV C21 H211 SINGLE n 1.092 0.0100 0.982 0.0191 +QZV C21 H212 SINGLE n 1.092 0.0100 0.982 0.0191 +QZV C22 H222 SINGLE n 1.092 0.0100 0.979 0.0175 +QZV C22 H221 SINGLE n 1.092 0.0100 0.979 0.0175 +QZV C26 H261 SINGLE n 1.085 0.0150 0.942 0.0169 +QZV C04 H042 SINGLE n 1.092 0.0100 0.982 0.0200 +QZV C04 H041 SINGLE n 1.092 0.0100 0.982 0.0200 +QZV C11 H111 SINGLE n 1.085 0.0150 0.942 0.0169 +QZV C16 H161 SINGLE n 1.092 0.0100 0.982 0.0191 +QZV C16 H162 SINGLE n 1.092 0.0100 0.982 0.0191 +QZV C18 H182 SINGLE n 1.092 0.0100 0.983 0.0114 +QZV C18 H181 SINGLE n 1.092 0.0100 0.983 0.0114 +QZV C19 H192 SINGLE n 1.092 0.0100 0.983 0.0114 +QZV C19 H191 SINGLE n 1.092 0.0100 0.983 0.0114 +QZV C27 H271 SINGLE n 1.085 0.0150 0.943 0.0163 +QZV C33 H331 SINGLE n 1.092 0.0100 0.982 0.0200 +QZV C33 H332 SINGLE n 1.092 0.0100 0.982 0.0200 +QZV C38 H381 SINGLE n 1.085 0.0150 0.943 0.0100 +QZV C40 H401 SINGLE n 1.092 0.0100 0.972 0.0144 +QZV C40 H402 SINGLE n 1.092 0.0100 0.972 0.0144 +QZV C40 H403 SINGLE n 1.092 0.0100 0.972 0.0144 +QZV C41 H411 SINGLE n 1.085 0.0150 0.938 0.0104 +QZV C42 H421 SINGLE n 1.085 0.0150 0.945 0.0109 +QZV C45 H451 SINGLE n 1.085 0.0150 0.943 0.0163 +QZV C46 H461 SINGLE n 1.085 0.0150 0.942 0.0169 +QZV C49 H491 SINGLE n 1.085 0.0150 0.942 0.0169 +QZV C50 H501 SINGLE n 1.085 0.0150 0.943 0.0163 +QZV C53 H531 SINGLE n 1.085 0.0150 0.945 0.0109 +QZV C54 H541 SINGLE n 1.085 0.0150 0.938 0.0104 +QZV C56 H562 SINGLE n 1.092 0.0100 0.972 0.0144 +QZV C56 H561 SINGLE n 1.092 0.0100 0.972 0.0144 +QZV C56 H563 SINGLE n 1.092 0.0100 0.972 0.0144 +QZV C57 H571 SINGLE n 1.085 0.0150 0.943 0.0100 +QZV N14 H141 SINGLE n 1.013 0.0120 0.868 0.0200 +QZV N23 H231 SINGLE n 1.013 0.0120 0.868 0.0200 loop_ _chem_comp_angle.comp_id @@ -235,176 +337,176 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QZV C11 C10 C09 120.739 1.50 -QZV C11 C10 H101 119.576 1.50 -QZV C09 C10 H101 119.678 1.50 -QZV O48 C13 N14 122.164 1.50 -QZV O48 C13 C12 120.968 1.50 -QZV N14 C13 C12 116.868 1.50 -QZV C16 C15 N14 111.328 1.50 -QZV C16 C15 H151 109.233 1.50 -QZV C16 C15 H152 109.233 1.50 -QZV N14 C15 H151 108.950 1.50 -QZV N14 C15 H152 108.950 1.50 -QZV H151 C15 H152 108.238 1.99 -QZV C22 C21 O20 109.317 2.36 -QZV C22 C21 H211 109.857 1.50 -QZV C22 C21 H212 109.857 1.50 -QZV O20 C21 H211 109.822 1.50 -QZV O20 C21 H212 109.822 1.50 -QZV H211 C21 H212 108.313 1.50 -QZV N23 C22 C21 111.328 1.50 -QZV N23 C22 H222 108.950 1.50 -QZV N23 C22 H221 108.950 1.50 -QZV C21 C22 H222 109.233 1.50 -QZV C21 C22 H221 109.233 1.50 -QZV H222 C22 H221 108.238 1.99 -QZV C25 C24 O47 120.968 1.50 -QZV C25 C24 N23 116.868 1.50 -QZV O47 C24 N23 122.164 1.50 -QZV C27 C26 C25 120.531 1.50 -QZV C27 C26 H261 119.637 1.50 -QZV C25 C26 H261 119.831 1.50 -QZV C29 C28 C45 120.744 1.50 -QZV C29 C28 C27 120.744 1.50 -QZV C45 C28 C27 118.511 1.50 -QZV O03 C02 C04 117.315 1.72 -QZV O03 C02 O01 125.371 1.75 -QZV C04 C02 O01 117.315 1.72 -QZV C05 C04 C02 112.079 2.81 -QZV C05 C04 H042 109.346 1.50 -QZV C05 C04 H041 109.346 1.50 -QZV C02 C04 H042 108.731 1.50 -QZV C02 C04 H041 108.731 1.50 -QZV H042 C04 H041 107.797 1.50 -QZV C06 C05 C04 127.001 3.00 -QZV C06 C05 C58 107.875 1.50 -QZV C04 C05 C58 125.124 2.63 -QZV C07 C06 O51 120.142 1.50 -QZV C07 C06 C05 131.171 2.48 -QZV O51 C06 C05 108.687 1.50 -QZV C08 C07 C06 177.268 1.79 -QZV C09 C08 C07 176.888 1.50 -QZV C10 C09 C50 118.511 1.50 -QZV C10 C09 C08 120.744 1.50 -QZV C50 C09 C08 120.744 1.50 -QZV C12 C11 C10 120.531 1.50 -QZV C12 C11 H111 119.831 1.50 -QZV C10 C11 H111 119.637 1.50 -QZV C13 C12 C11 120.519 2.80 -QZV C13 C12 C49 120.519 2.80 -QZV C11 C12 C49 118.961 1.50 -QZV O17 C16 C15 109.317 2.36 -QZV O17 C16 H161 109.822 1.50 -QZV O17 C16 H162 109.822 1.50 -QZV C15 C16 H161 109.857 1.50 -QZV C15 C16 H162 109.857 1.50 -QZV H161 C16 H162 108.313 1.50 -QZV C19 C18 O17 109.613 1.74 -QZV C19 C18 H182 109.729 1.50 -QZV C19 C18 H181 109.729 1.50 -QZV O17 C18 H182 109.691 1.50 -QZV O17 C18 H181 109.691 1.50 -QZV H182 C18 H181 108.274 1.50 -QZV O20 C19 C18 109.613 1.74 -QZV O20 C19 H192 109.691 1.50 -QZV O20 C19 H191 109.691 1.50 -QZV C18 C19 H192 109.729 1.50 -QZV C18 C19 H191 109.729 1.50 -QZV H192 C19 H191 108.274 1.50 -QZV C46 C25 C26 118.961 1.50 -QZV C46 C25 C24 120.519 2.80 -QZV C26 C25 C24 120.519 2.80 -QZV C28 C27 C26 120.739 1.50 -QZV C28 C27 H271 119.678 1.50 -QZV C26 C27 H271 119.576 1.50 -QZV C30 C29 C28 176.888 1.50 -QZV C31 C30 C29 177.268 1.79 -QZV C32 C31 O44 108.687 1.50 -QZV C32 C31 C30 131.171 2.48 -QZV O44 C31 C30 120.142 1.50 -QZV C37 C32 C33 125.124 2.63 -QZV C37 C32 C31 107.875 1.50 -QZV C33 C32 C31 127.001 3.00 -QZV C34 C33 C32 112.079 2.81 -QZV C34 C33 H331 108.731 1.50 -QZV C34 C33 H332 108.731 1.50 -QZV C32 C33 H331 109.346 1.50 -QZV C32 C33 H332 109.346 1.50 -QZV H331 C33 H332 107.797 1.50 -QZV O35 C34 C33 117.315 1.72 -QZV O35 C34 O36 125.371 1.75 -QZV C33 C34 O36 117.315 1.72 -QZV C38 C37 C32 134.202 1.50 -QZV C38 C37 C43 119.122 1.50 -QZV C32 C37 C43 106.676 1.50 -QZV C39 C38 C37 119.128 1.50 -QZV C39 C38 H381 120.327 1.50 -QZV C37 C38 H381 120.545 1.50 -QZV C40 C39 C38 120.744 1.50 -QZV C40 C39 C41 119.995 1.50 -QZV C38 C39 C41 119.262 1.50 -QZV C39 C40 H401 109.472 1.50 -QZV C39 C40 H402 109.472 1.50 -QZV C39 C40 H403 109.472 1.50 -QZV H401 C40 H402 109.348 1.50 -QZV H401 C40 H403 109.348 1.50 -QZV H402 C40 H403 109.348 1.50 -QZV C39 C41 C42 122.369 1.50 -QZV C39 C41 H411 118.809 1.50 -QZV C42 C41 H411 118.822 1.50 -QZV C41 C42 C43 115.953 1.50 -QZV C41 C42 H421 122.057 1.50 -QZV C43 C42 H421 121.991 1.50 -QZV C37 C43 C42 124.167 1.50 -QZV C37 C43 O44 110.785 1.50 -QZV C42 C43 O44 125.048 1.50 -QZV C28 C45 C46 120.739 1.50 -QZV C28 C45 H451 119.678 1.50 -QZV C46 C45 H451 119.576 1.50 -QZV C45 C46 C25 120.531 1.50 -QZV C45 C46 H461 119.637 1.50 -QZV C25 C46 H461 119.831 1.50 -QZV C12 C49 C50 120.531 1.50 -QZV C12 C49 H491 119.831 1.50 -QZV C50 C49 H491 119.637 1.50 -QZV C49 C50 C09 120.739 1.50 -QZV C49 C50 H501 119.576 1.50 -QZV C09 C50 H501 119.678 1.50 -QZV O51 C52 C53 125.048 1.50 -QZV O51 C52 C58 110.785 1.50 -QZV C53 C52 C58 124.167 1.50 -QZV C52 C53 C54 115.953 1.50 -QZV C52 C53 H531 121.991 1.50 -QZV C54 C53 H531 122.057 1.50 -QZV C53 C54 C55 122.369 1.50 -QZV C53 C54 H541 118.822 1.50 -QZV C55 C54 H541 118.809 1.50 -QZV C54 C55 C57 119.262 1.50 -QZV C54 C55 C56 119.995 1.50 -QZV C57 C55 C56 120.744 1.50 -QZV C55 C56 H562 109.472 1.50 -QZV C55 C56 H561 109.472 1.50 -QZV C55 C56 H563 109.472 1.50 -QZV H562 C56 H561 109.348 1.50 -QZV H562 C56 H563 109.348 1.50 -QZV H561 C56 H563 109.348 1.50 -QZV C58 C57 C55 119.128 1.50 -QZV C58 C57 H571 120.545 1.50 -QZV C55 C57 H571 120.327 1.50 -QZV C52 C58 C05 106.676 1.50 -QZV C52 C58 C57 119.122 1.50 -QZV C05 C58 C57 134.202 1.50 -QZV C15 N14 C13 121.992 1.50 -QZV C15 N14 H141 118.580 1.50 -QZV C13 N14 H141 119.428 1.77 -QZV C24 N23 C22 121.992 1.50 -QZV C24 N23 H231 119.428 1.77 -QZV C22 N23 H231 118.580 1.50 -QZV C18 O17 C16 112.948 1.50 -QZV C21 O20 C19 112.948 1.50 -QZV C43 O44 C31 105.977 1.50 -QZV C06 O51 C52 105.977 1.50 +QZV C11 C10 C09 120.682 1.50 +QZV C11 C10 H101 119.614 1.50 +QZV C09 C10 H101 119.703 1.50 +QZV O48 C13 N14 122.121 1.50 +QZV O48 C13 C12 120.935 1.50 +QZV N14 C13 C12 116.944 1.50 +QZV C16 C15 N14 111.677 2.93 +QZV C16 C15 H151 109.241 1.50 +QZV C16 C15 H152 109.241 1.50 +QZV N14 C15 H151 109.090 1.50 +QZV N14 C15 H152 109.090 1.50 +QZV H151 C15 H152 108.339 3.00 +QZV C22 C21 O20 109.024 3.00 +QZV C22 C21 H211 109.990 1.50 +QZV C22 C21 H212 109.990 1.50 +QZV O20 C21 H211 109.845 1.50 +QZV O20 C21 H212 109.845 1.50 +QZV H211 C21 H212 108.300 2.14 +QZV N23 C22 C21 111.677 2.93 +QZV N23 C22 H222 109.090 1.50 +QZV N23 C22 H221 109.090 1.50 +QZV C21 C22 H222 109.241 1.50 +QZV C21 C22 H221 109.241 1.50 +QZV H222 C22 H221 108.339 3.00 +QZV C25 C24 O47 120.935 1.50 +QZV C25 C24 N23 116.944 1.50 +QZV O47 C24 N23 122.121 1.50 +QZV C27 C26 C25 120.512 1.50 +QZV C27 C26 H261 119.651 1.50 +QZV C25 C26 H261 119.837 1.50 +QZV C29 C28 C45 120.702 1.50 +QZV C29 C28 C27 120.702 1.50 +QZV C45 C28 C27 118.596 1.50 +QZV O03 C02 C04 117.724 3.00 +QZV O03 C02 O01 124.544 2.16 +QZV C04 C02 O01 117.716 3.00 +QZV C05 C04 C02 115.773 1.50 +QZV C05 C04 H042 109.136 1.50 +QZV C05 C04 H041 109.136 1.50 +QZV C02 C04 H042 108.334 1.50 +QZV C02 C04 H041 108.334 1.50 +QZV H042 C04 H041 107.898 3.00 +QZV C06 C05 C04 126.873 3.00 +QZV C06 C05 C58 108.055 3.00 +QZV C04 C05 C58 125.072 3.00 +QZV C07 C06 O51 119.644 3.00 +QZV C07 C06 C05 131.640 3.00 +QZV O51 C06 C05 108.716 2.52 +QZV C08 C07 C06 180.000 3.00 +QZV C09 C08 C07 180.000 3.00 +QZV C10 C09 C50 118.596 1.50 +QZV C10 C09 C08 120.702 1.50 +QZV C50 C09 C08 120.702 1.50 +QZV C12 C11 C10 120.512 1.50 +QZV C12 C11 H111 119.837 1.50 +QZV C10 C11 H111 119.651 1.50 +QZV C13 C12 C11 120.492 3.00 +QZV C13 C12 C49 120.492 3.00 +QZV C11 C12 C49 119.016 1.50 +QZV O17 C16 C15 109.024 3.00 +QZV O17 C16 H161 109.845 1.50 +QZV O17 C16 H162 109.845 1.50 +QZV C15 C16 H161 109.990 1.50 +QZV C15 C16 H162 109.990 1.50 +QZV H161 C16 H162 108.300 2.14 +QZV C19 C18 O17 109.770 3.00 +QZV C19 C18 H182 109.687 1.50 +QZV C19 C18 H181 109.687 1.50 +QZV O17 C18 H182 109.645 1.50 +QZV O17 C18 H181 109.645 1.50 +QZV H182 C18 H181 108.266 1.87 +QZV O20 C19 C18 109.770 3.00 +QZV O20 C19 H192 109.645 1.50 +QZV O20 C19 H191 109.645 1.50 +QZV C18 C19 H192 109.687 1.50 +QZV C18 C19 H191 109.687 1.50 +QZV H192 C19 H191 108.266 1.87 +QZV C46 C25 C26 119.016 1.50 +QZV C46 C25 C24 120.492 3.00 +QZV C26 C25 C24 120.492 3.00 +QZV C28 C27 C26 120.682 1.50 +QZV C28 C27 H271 119.703 1.50 +QZV C26 C27 H271 119.614 1.50 +QZV C30 C29 C28 180.000 3.00 +QZV C31 C30 C29 180.000 3.00 +QZV C32 C31 O44 108.716 2.52 +QZV C32 C31 C30 131.640 3.00 +QZV O44 C31 C30 119.644 3.00 +QZV C37 C32 C33 125.072 3.00 +QZV C37 C32 C31 108.055 3.00 +QZV C33 C32 C31 126.873 3.00 +QZV C34 C33 C32 115.773 1.50 +QZV C34 C33 H331 108.334 1.50 +QZV C34 C33 H332 108.334 1.50 +QZV C32 C33 H331 109.136 1.50 +QZV C32 C33 H332 109.136 1.50 +QZV H331 C33 H332 107.898 3.00 +QZV O35 C34 C33 117.724 3.00 +QZV O35 C34 O36 124.544 2.16 +QZV C33 C34 O36 117.716 3.00 +QZV C38 C37 C32 134.612 1.52 +QZV C38 C37 C43 118.715 1.50 +QZV C32 C37 C43 106.673 1.50 +QZV C39 C38 C37 119.540 1.50 +QZV C39 C38 H381 120.333 1.50 +QZV C37 C38 H381 120.126 1.50 +QZV C40 C39 C38 120.711 1.50 +QZV C40 C39 C41 120.114 1.50 +QZV C38 C39 C41 119.175 1.50 +QZV C39 C40 H401 109.548 1.50 +QZV C39 C40 H402 109.548 1.50 +QZV C39 C40 H403 109.548 1.50 +QZV H401 C40 H402 109.334 1.91 +QZV H401 C40 H403 109.334 1.91 +QZV H402 C40 H403 109.334 1.91 +QZV C39 C41 C42 122.513 1.50 +QZV C39 C41 H411 118.709 1.50 +QZV C42 C41 H411 118.778 1.50 +QZV C41 C42 C43 116.060 1.50 +QZV C41 C42 H421 121.971 1.50 +QZV C43 C42 H421 121.969 1.50 +QZV C37 C43 C42 123.997 1.50 +QZV C37 C43 O44 110.915 1.84 +QZV C42 C43 O44 125.088 1.50 +QZV C28 C45 C46 120.682 1.50 +QZV C28 C45 H451 119.703 1.50 +QZV C46 C45 H451 119.614 1.50 +QZV C45 C46 C25 120.512 1.50 +QZV C45 C46 H461 119.651 1.50 +QZV C25 C46 H461 119.837 1.50 +QZV C12 C49 C50 120.512 1.50 +QZV C12 C49 H491 119.837 1.50 +QZV C50 C49 H491 119.651 1.50 +QZV C49 C50 C09 120.682 1.50 +QZV C49 C50 H501 119.614 1.50 +QZV C09 C50 H501 119.703 1.50 +QZV O51 C52 C53 125.088 1.50 +QZV O51 C52 C58 110.915 1.84 +QZV C53 C52 C58 123.997 1.50 +QZV C52 C53 C54 116.060 1.50 +QZV C52 C53 H531 121.969 1.50 +QZV C54 C53 H531 121.971 1.50 +QZV C53 C54 C55 122.513 1.50 +QZV C53 C54 H541 118.778 1.50 +QZV C55 C54 H541 118.709 1.50 +QZV C54 C55 C57 119.175 1.50 +QZV C54 C55 C56 120.114 1.50 +QZV C57 C55 C56 120.711 1.50 +QZV C55 C56 H562 109.548 1.50 +QZV C55 C56 H561 109.548 1.50 +QZV C55 C56 H563 109.548 1.50 +QZV H562 C56 H561 109.334 1.91 +QZV H562 C56 H563 109.334 1.91 +QZV H561 C56 H563 109.334 1.91 +QZV C58 C57 C55 119.540 1.50 +QZV C58 C57 H571 120.126 1.50 +QZV C55 C57 H571 120.333 1.50 +QZV C52 C58 C05 106.673 1.50 +QZV C52 C58 C57 118.715 1.50 +QZV C05 C58 C57 134.612 1.52 +QZV C15 N14 C13 121.802 2.26 +QZV C15 N14 H141 118.266 3.00 +QZV C13 N14 H141 119.933 3.00 +QZV C24 N23 C22 121.802 2.26 +QZV C24 N23 H231 119.933 3.00 +QZV C22 N23 H231 118.266 3.00 +QZV C18 O17 C16 112.979 2.89 +QZV C21 O20 C19 112.979 2.89 +QZV C43 O44 C31 105.641 1.50 +QZV C06 O51 C52 105.641 1.50 loop_ _chem_comp_tor.comp_id @@ -416,147 +518,193 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QZV const_115 C08 C09 C10 C11 180.000 10.0 2 -QZV const_13 C09 C10 C11 C12 0.000 10.0 2 -QZV const_sp2_sp2_4 C04 C05 C06 C07 0.000 5.0 2 -QZV const_119 C04 C05 C58 C52 180.000 10.0 2 -QZV other_tor_9 C08 C07 C06 O51 90.000 10.0 1 -QZV const_sp2_sp2_6 C07 C06 O51 C52 180.000 5.0 2 -QZV other_tor_8 C06 C07 C08 C09 180.000 10.0 1 -QZV other_tor_6 C07 C08 C09 C10 90.000 10.0 1 -QZV const_31 C08 C09 C50 C49 180.000 10.0 2 -QZV const_18 C10 C11 C12 C13 180.000 10.0 2 -QZV const_23 C13 C12 C49 C50 180.000 10.0 2 -QZV sp3_sp3_28 C15 C16 O17 C18 180.000 10.0 3 -QZV sp3_sp3_16 O17 C18 C19 O20 180.000 10.0 3 -QZV sp3_sp3_25 C19 C18 O17 C16 180.000 10.0 3 -QZV sp3_sp3_13 C18 C19 O20 C21 180.000 10.0 3 -QZV sp2_sp2_14 C11 C12 C13 O48 0.000 5.0 2 -QZV sp2_sp2_11 O48 C13 N14 C15 0.000 5.0 2 -QZV const_51 C24 C25 C46 C45 180.000 10.0 2 -QZV other_tor_3 C28 C29 C30 C31 180.000 10.0 1 -QZV other_tor_1 C29 C30 C31 C32 90.000 10.0 1 -QZV const_56 C30 C31 C32 C33 0.000 10.0 2 -QZV const_108 C30 C31 O44 C43 180.000 10.0 2 -QZV sp2_sp3_14 C37 C32 C33 C34 -90.000 10.0 6 -QZV const_60 C33 C32 C37 C38 0.000 10.0 2 -QZV sp2_sp3_8 O35 C34 C33 C32 120.000 10.0 6 -QZV const_69 C32 C37 C38 C39 180.000 10.0 2 -QZV const_61 C38 C37 C43 C42 0.000 10.0 2 -QZV const_72 C37 C38 C39 C40 180.000 10.0 2 -QZV sp3_sp3_31 N14 C15 C16 O17 180.000 10.0 3 -QZV sp2_sp3_26 C13 N14 C15 C16 120.000 10.0 6 -QZV sp2_sp3_1 C38 C39 C40 H401 150.000 10.0 6 -QZV const_77 C40 C39 C41 C42 180.000 10.0 2 -QZV const_79 C39 C41 C42 C43 0.000 10.0 2 -QZV const_83 C41 C42 C43 C37 0.000 10.0 2 -QZV const_65 C37 C43 O44 C31 0.000 10.0 2 -QZV const_45 C28 C45 C46 C25 0.000 10.0 2 -QZV const_25 C12 C49 C50 C09 0.000 10.0 2 -QZV const_89 O51 C52 C53 C54 180.000 10.0 2 -QZV const_sp2_sp2_9 O51 C52 C58 C05 0.000 5.0 2 -QZV const_sp2_sp2_8 C53 C52 O51 C06 180.000 5.0 2 -QZV sp3_sp3_1 O20 C21 C22 N23 180.000 10.0 3 -QZV sp3_sp3_10 C22 C21 O20 C19 180.000 10.0 3 -QZV const_91 C52 C53 C54 C55 0.000 10.0 2 -QZV const_96 C53 C54 C55 C56 180.000 10.0 2 -QZV sp2_sp3_43 C54 C55 C56 H562 150.000 10.0 6 -QZV const_101 C56 C55 C57 C58 180.000 10.0 2 -QZV const_103 C55 C57 C58 C52 0.000 10.0 2 -QZV sp2_sp3_20 C24 N23 C22 C21 120.000 10.0 6 -QZV sp2_sp2_3 O47 C24 C25 C46 0.000 5.0 2 -QZV sp2_sp2_7 O47 C24 N23 C22 0.000 5.0 2 -QZV const_111 C24 C25 C26 C27 180.000 10.0 2 -QZV const_33 C25 C26 C27 C28 0.000 10.0 2 -QZV const_38 C26 C27 C28 C29 180.000 10.0 2 -QZV other_tor_4 C30 C29 C28 C45 90.000 10.0 1 -QZV const_43 C29 C28 C45 C46 180.000 10.0 2 -QZV sp2_sp3_38 O03 C02 C04 C05 120.000 10.0 6 -QZV sp2_sp3_32 C06 C05 C04 C02 -90.000 10.0 6 +QZV const_0 C08 C09 C10 C11 180.000 0.0 1 +QZV const_1 C09 C10 C11 C12 0.000 0.0 1 +QZV const_2 C04 C05 C06 C07 0.000 0.0 1 +QZV const_3 C04 C05 C58 C52 180.000 0.0 1 +QZV const_4 C07 C06 O51 C52 180.000 0.0 1 +QZV const_5 C08 C09 C50 C49 180.000 0.0 1 +QZV const_6 C10 C11 C12 C13 180.000 0.0 1 +QZV const_7 C13 C12 C49 C50 180.000 0.0 1 +QZV sp3_sp3_1 C15 C16 O17 C18 180.000 10.0 3 +QZV sp3_sp3_2 O17 C18 C19 O20 180.000 10.0 3 +QZV sp3_sp3_3 C19 C18 O17 C16 180.000 10.0 3 +QZV sp3_sp3_4 C18 C19 O20 C21 180.000 10.0 3 +QZV sp2_sp2_1 C11 C12 C13 O48 0.000 5.0 2 +QZV sp2_sp2_2 O48 C13 N14 C15 0.000 5.0 2 +QZV const_8 C24 C25 C46 C45 180.000 0.0 1 +QZV const_9 C30 C31 C32 C33 0.000 0.0 1 +QZV const_10 C30 C31 O44 C43 180.000 0.0 1 +QZV sp2_sp3_1 C37 C32 C33 C34 -90.000 20.0 6 +QZV const_11 C33 C32 C37 C38 0.000 0.0 1 +QZV sp2_sp3_2 O35 C34 C33 C32 120.000 20.0 6 +QZV const_12 C32 C37 C38 C39 180.000 0.0 1 +QZV const_13 C38 C37 C43 C42 0.000 0.0 1 +QZV const_14 C37 C38 C39 C40 180.000 0.0 1 +QZV sp3_sp3_5 N14 C15 C16 O17 180.000 10.0 3 +QZV sp2_sp3_3 C13 N14 C15 C16 120.000 20.0 6 +QZV sp2_sp3_4 C38 C39 C40 H401 150.000 20.0 6 +QZV const_15 C40 C39 C41 C42 180.000 0.0 1 +QZV const_16 C39 C41 C42 C43 0.000 0.0 1 +QZV const_17 C41 C42 C43 C37 0.000 0.0 1 +QZV const_18 C37 C43 O44 C31 0.000 0.0 1 +QZV const_19 C28 C45 C46 C25 0.000 0.0 1 +QZV const_20 C12 C49 C50 C09 0.000 0.0 1 +QZV const_21 O51 C52 C53 C54 180.000 0.0 1 +QZV const_22 O51 C52 C58 C05 0.000 0.0 1 +QZV const_23 C53 C52 O51 C06 180.000 0.0 1 +QZV sp3_sp3_6 O20 C21 C22 N23 180.000 10.0 3 +QZV sp3_sp3_7 C22 C21 O20 C19 180.000 10.0 3 +QZV const_24 C52 C53 C54 C55 0.000 0.0 1 +QZV const_25 C53 C54 C55 C56 180.000 0.0 1 +QZV sp2_sp3_5 C54 C55 C56 H562 150.000 20.0 6 +QZV const_26 C56 C55 C57 C58 180.000 0.0 1 +QZV const_27 C55 C57 C58 C52 0.000 0.0 1 +QZV sp2_sp3_6 C24 N23 C22 C21 120.000 20.0 6 +QZV sp2_sp2_3 O47 C24 C25 C46 0.000 5.0 2 +QZV sp2_sp2_4 O47 C24 N23 C22 0.000 5.0 2 +QZV const_28 C24 C25 C26 C27 180.000 0.0 1 +QZV const_29 C25 C26 C27 C28 0.000 0.0 1 +QZV const_30 C26 C27 C28 C29 180.000 0.0 1 +QZV const_31 C29 C28 C45 C46 180.000 0.0 1 +QZV sp2_sp3_7 O03 C02 C04 C05 120.000 20.0 6 +QZV sp2_sp3_8 C06 C05 C04 C02 -90.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -QZV plan-1 C04 0.020 -QZV plan-1 C05 0.020 -QZV plan-1 C06 0.020 -QZV plan-1 C07 0.020 -QZV plan-1 C52 0.020 -QZV plan-1 C53 0.020 -QZV plan-1 C54 0.020 -QZV plan-1 C55 0.020 -QZV plan-1 C56 0.020 -QZV plan-1 C57 0.020 -QZV plan-1 C58 0.020 -QZV plan-1 H531 0.020 -QZV plan-1 H541 0.020 -QZV plan-1 H571 0.020 -QZV plan-1 O51 0.020 -QZV plan-2 C30 0.020 -QZV plan-2 C31 0.020 -QZV plan-2 C32 0.020 -QZV plan-2 C33 0.020 -QZV plan-2 C37 0.020 -QZV plan-2 C38 0.020 -QZV plan-2 C39 0.020 -QZV plan-2 C40 0.020 -QZV plan-2 C41 0.020 -QZV plan-2 C42 0.020 -QZV plan-2 C43 0.020 -QZV plan-2 H381 0.020 -QZV plan-2 H411 0.020 -QZV plan-2 H421 0.020 -QZV plan-2 O44 0.020 -QZV plan-3 C08 0.020 -QZV plan-3 C09 0.020 -QZV plan-3 C10 0.020 -QZV plan-3 C11 0.020 -QZV plan-3 C12 0.020 -QZV plan-3 C13 0.020 -QZV plan-3 C49 0.020 -QZV plan-3 C50 0.020 -QZV plan-3 H101 0.020 -QZV plan-3 H111 0.020 -QZV plan-3 H491 0.020 -QZV plan-3 H501 0.020 -QZV plan-4 C24 0.020 -QZV plan-4 C25 0.020 -QZV plan-4 C26 0.020 -QZV plan-4 C27 0.020 -QZV plan-4 C28 0.020 -QZV plan-4 C29 0.020 -QZV plan-4 C45 0.020 -QZV plan-4 C46 0.020 -QZV plan-4 H261 0.020 -QZV plan-4 H271 0.020 -QZV plan-4 H451 0.020 -QZV plan-4 H461 0.020 -QZV plan-5 C12 0.020 -QZV plan-5 C13 0.020 -QZV plan-5 N14 0.020 -QZV plan-5 O48 0.020 -QZV plan-6 C24 0.020 -QZV plan-6 C25 0.020 -QZV plan-6 N23 0.020 -QZV plan-6 O47 0.020 -QZV plan-7 C02 0.020 -QZV plan-7 C04 0.020 -QZV plan-7 O01 0.020 -QZV plan-7 O03 0.020 -QZV plan-8 C33 0.020 -QZV plan-8 C34 0.020 -QZV plan-8 O35 0.020 -QZV plan-8 O36 0.020 -QZV plan-9 C13 0.020 -QZV plan-9 C15 0.020 -QZV plan-9 H141 0.020 -QZV plan-9 N14 0.020 -QZV plan-10 C22 0.020 -QZV plan-10 C24 0.020 -QZV plan-10 H231 0.020 -QZV plan-10 N23 0.020 +QZV plan-1 C08 0.020 +QZV plan-1 C09 0.020 +QZV plan-1 C10 0.020 +QZV plan-1 C11 0.020 +QZV plan-1 C12 0.020 +QZV plan-1 C13 0.020 +QZV plan-1 C49 0.020 +QZV plan-1 C50 0.020 +QZV plan-1 H101 0.020 +QZV plan-1 H111 0.020 +QZV plan-1 H491 0.020 +QZV plan-1 H501 0.020 +QZV plan-2 C04 0.020 +QZV plan-2 C05 0.020 +QZV plan-2 C06 0.020 +QZV plan-2 C07 0.020 +QZV plan-2 C52 0.020 +QZV plan-2 C53 0.020 +QZV plan-2 C57 0.020 +QZV plan-2 C58 0.020 +QZV plan-2 O51 0.020 +QZV plan-3 C24 0.020 +QZV plan-3 C25 0.020 +QZV plan-3 C26 0.020 +QZV plan-3 C27 0.020 +QZV plan-3 C28 0.020 +QZV plan-3 C29 0.020 +QZV plan-3 C45 0.020 +QZV plan-3 C46 0.020 +QZV plan-3 H261 0.020 +QZV plan-3 H271 0.020 +QZV plan-3 H451 0.020 +QZV plan-3 H461 0.020 +QZV plan-4 C30 0.020 +QZV plan-4 C31 0.020 +QZV plan-4 C32 0.020 +QZV plan-4 C33 0.020 +QZV plan-4 C37 0.020 +QZV plan-4 C38 0.020 +QZV plan-4 C42 0.020 +QZV plan-4 C43 0.020 +QZV plan-4 O44 0.020 +QZV plan-5 C32 0.020 +QZV plan-5 C37 0.020 +QZV plan-5 C38 0.020 +QZV plan-5 C39 0.020 +QZV plan-5 C40 0.020 +QZV plan-5 C41 0.020 +QZV plan-5 C42 0.020 +QZV plan-5 C43 0.020 +QZV plan-5 H381 0.020 +QZV plan-5 H411 0.020 +QZV plan-5 H421 0.020 +QZV plan-5 O44 0.020 +QZV plan-6 C05 0.020 +QZV plan-6 C52 0.020 +QZV plan-6 C53 0.020 +QZV plan-6 C54 0.020 +QZV plan-6 C55 0.020 +QZV plan-6 C56 0.020 +QZV plan-6 C57 0.020 +QZV plan-6 C58 0.020 +QZV plan-6 H531 0.020 +QZV plan-6 H541 0.020 +QZV plan-6 H571 0.020 +QZV plan-6 O51 0.020 +QZV plan-7 C12 0.020 +QZV plan-7 C13 0.020 +QZV plan-7 N14 0.020 +QZV plan-7 O48 0.020 +QZV plan-8 C24 0.020 +QZV plan-8 C25 0.020 +QZV plan-8 N23 0.020 +QZV plan-8 O47 0.020 +QZV plan-9 C02 0.020 +QZV plan-9 C04 0.020 +QZV plan-9 O01 0.020 +QZV plan-9 O03 0.020 +QZV plan-10 C33 0.020 +QZV plan-10 C34 0.020 +QZV plan-10 O35 0.020 +QZV plan-10 O36 0.020 +QZV plan-11 C13 0.020 +QZV plan-11 C15 0.020 +QZV plan-11 H141 0.020 +QZV plan-11 N14 0.020 +QZV plan-12 C22 0.020 +QZV plan-12 C24 0.020 +QZV plan-12 H231 0.020 +QZV plan-12 N23 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QZV ring-1 C10 YES +QZV ring-1 C09 YES +QZV ring-1 C11 YES +QZV ring-1 C12 YES +QZV ring-1 C49 YES +QZV ring-1 C50 YES +QZV ring-2 C05 YES +QZV ring-2 C06 YES +QZV ring-2 C52 YES +QZV ring-2 C58 YES +QZV ring-2 O51 YES +QZV ring-3 C26 YES +QZV ring-3 C28 YES +QZV ring-3 C25 YES +QZV ring-3 C27 YES +QZV ring-3 C45 YES +QZV ring-3 C46 YES +QZV ring-4 C31 YES +QZV ring-4 C32 YES +QZV ring-4 C37 YES +QZV ring-4 C43 YES +QZV ring-4 O44 YES +QZV ring-5 C37 YES +QZV ring-5 C38 YES +QZV ring-5 C39 YES +QZV ring-5 C41 YES +QZV ring-5 C42 YES +QZV ring-5 C43 YES +QZV ring-6 C52 YES +QZV ring-6 C53 YES +QZV ring-6 C54 YES +QZV ring-6 C55 YES +QZV ring-6 C57 YES +QZV ring-6 C58 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -564,20 +712,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -QZV SMILES ACDLabs 12.01 c6c(C#Cc2c(CC(O)=O)c1c(ccc(C)c1)o2)ccc(C(NCCOCCOCCNC(=O)c3ccc(cc3)C#Cc4oc5c(c4CC(O)=O)cc(cc5)C)=O)c6 -QZV InChI InChI 1.03 InChI=1S/C46H40N2O10/c1-29-3-15-39-35(25-29)37(27-43(49)50)41(57-39)17-9-31-5-11-33(12-6-31)45(53)47-19-21-55-23-24-56-22-20-48-46(54)34-13-7-32(8-14-34)10-18-42-38(28-44(51)52)36-26-30(2)4-16-40(36)58-42/h3-8,11-16,25-26H,19-24,27-28H2,1-2H3,(H,47,53)(H,48,54)(H,49,50)(H,51,52) -QZV InChIKey InChI 1.03 PWEZNMFJKKNKMN-UHFFFAOYSA-N -QZV SMILES_CANONICAL CACTVS 3.385 Cc1ccc2oc(C#Cc3ccc(cc3)C(=O)NCCOCCOCCNC(=O)c4ccc(cc4)C#Cc5oc6ccc(C)cc6c5CC(O)=O)c(CC(O)=O)c2c1 -QZV SMILES CACTVS 3.385 Cc1ccc2oc(C#Cc3ccc(cc3)C(=O)NCCOCCOCCNC(=O)c4ccc(cc4)C#Cc5oc6ccc(C)cc6c5CC(O)=O)c(CC(O)=O)c2c1 -QZV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1ccc2c(c1)c(c(o2)C#Cc3ccc(cc3)C(=O)NCCOCCOCCNC(=O)c4ccc(cc4)C#Cc5c(c6cc(ccc6o5)C)CC(=O)O)CC(=O)O -QZV SMILES "OpenEye OEToolkits" 2.0.7 Cc1ccc2c(c1)c(c(o2)C#Cc3ccc(cc3)C(=O)NCCOCCOCCNC(=O)c4ccc(cc4)C#Cc5c(c6cc(ccc6o5)C)CC(=O)O)CC(=O)O +QZV SMILES ACDLabs 12.01 "c6c(C#Cc2c(CC(O)=O)c1c(ccc(C)c1)o2)ccc(C(NCCOCCOCCNC(=O)c3ccc(cc3)C#Cc4oc5c(c4CC(O)=O)cc(cc5)C)=O)c6" +QZV InChI InChI 1.03 "InChI=1S/C46H40N2O10/c1-29-3-15-39-35(25-29)37(27-43(49)50)41(57-39)17-9-31-5-11-33(12-6-31)45(53)47-19-21-55-23-24-56-22-20-48-46(54)34-13-7-32(8-14-34)10-18-42-38(28-44(51)52)36-26-30(2)4-16-40(36)58-42/h3-8,11-16,25-26H,19-24,27-28H2,1-2H3,(H,47,53)(H,48,54)(H,49,50)(H,51,52)" +QZV InChIKey InChI 1.03 PWEZNMFJKKNKMN-UHFFFAOYSA-N +QZV SMILES_CANONICAL CACTVS 3.385 "Cc1ccc2oc(C#Cc3ccc(cc3)C(=O)NCCOCCOCCNC(=O)c4ccc(cc4)C#Cc5oc6ccc(C)cc6c5CC(O)=O)c(CC(O)=O)c2c1" +QZV SMILES CACTVS 3.385 "Cc1ccc2oc(C#Cc3ccc(cc3)C(=O)NCCOCCOCCNC(=O)c4ccc(cc4)C#Cc5oc6ccc(C)cc6c5CC(O)=O)c(CC(O)=O)c2c1" +QZV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)c(c(o2)C#Cc3ccc(cc3)C(=O)NCCOCCOCCNC(=O)c4ccc(cc4)C#Cc5c(c6cc(ccc6o5)C)CC(=O)O)CC(=O)O" +QZV SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)c(c(o2)C#Cc3ccc(cc3)C(=O)NCCOCCOCCNC(=O)c4ccc(cc4)C#Cc5c(c6cc(ccc6o5)C)CC(=O)O)CC(=O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -QZV acedrg 243 "dictionary generator" -QZV acedrg_database 11 "data source" -QZV rdkit 2017.03.2 "Chemoinformatics tool" -QZV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QZV acedrg 326 "dictionary generator" +QZV acedrg_database 12 "data source" +QZV rdkit 2023.03.3 "Chemoinformatics tool" +QZV servalcat 0.4.120 'optimization tool' diff --git a/q/QZZ.cif b/q/QZZ.cif index 5171ca62c..6305d5e64 100644 --- a/q/QZZ.cif +++ b/q/QZZ.cif @@ -13,103 +13,148 @@ data_comp_QZZ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QZZ C16 C CSP 0 -16.022 11.359 8.165 -QZZ C5 C CR16 0 -9.442 7.112 7.385 -QZZ C6 C CR16 0 -10.547 7.886 7.706 -QZZ C19 C CR16 0 -16.941 7.460 7.773 -QZZ C23 C CR16 0 -17.441 9.194 6.207 -QZZ C20 C CR16 0 -18.204 6.922 7.583 -QZZ C22 C CR16 0 -18.706 8.661 6.018 -QZZ C4 C CR16 0 -9.371 6.452 6.172 -QZZ C8 C CR16 0 -11.529 7.353 5.584 -QZZ C18 C CR6 0 -16.536 8.612 7.097 -QZZ C7 C CR6 0 -11.605 8.022 6.807 -QZZ C21 C CR6 0 -19.099 7.518 6.703 -QZZ C3 C CR6 0 -10.422 6.567 5.269 -QZZ C10 C CR16 0 -14.066 8.387 6.980 -QZZ C12 C CR6 0 -14.959 10.465 7.801 -QZZ C11 C CR6 0 -15.175 9.175 7.298 -QZZ C9 C CR6 0 -12.790 8.842 7.141 -QZZ C13 C CR6 0 -13.613 10.959 7.976 -QZZ C24 C C 0 -20.465 6.938 6.497 -QZZ C1 C CH3 0 -11.421 5.420 3.382 -QZZ N17 N NSP 0 -16.899 12.046 8.449 -QZZ N15 N NR6 0 -12.580 10.108 7.631 -QZZ O14 O O 0 -13.333 12.086 8.412 -QZZ O25 O O 0 -20.543 5.736 6.187 -QZZ O26 O OC -1 -21.443 7.691 6.648 -QZZ O2 O O2 0 -10.269 5.891 4.081 -QZZ H5 H H 0 -8.736 7.031 7.998 -QZZ H6 H H 0 -10.581 8.329 8.535 -QZZ H19 H H 0 -16.346 7.043 8.375 -QZZ H23 H H 0 -17.192 9.972 5.736 -QZZ H20 H H 0 -18.456 6.148 8.055 -QZZ H22 H H 0 -19.301 9.075 5.418 -QZZ H4 H H 0 -8.619 5.926 5.959 -QZZ H8 H H 0 -12.239 7.435 4.969 -QZZ H10 H H 0 -14.204 7.530 6.647 -QZZ H11C H H 0 -11.874 6.171 2.964 -QZZ H12C H H 0 -12.026 4.983 4.004 -QZZ H13C H H 0 -11.148 4.787 2.698 -QZZ H15 H H 0 -11.747 10.416 7.740 +QZZ C16 C16 C CSP 0 -15.990 11.420 8.142 +QZZ C5 C5 C CR16 0 -9.296 7.413 7.195 +QZZ C6 C6 C CR16 0 -10.408 8.163 7.531 +QZZ C19 C19 C CR16 0 -16.893 7.324 7.529 +QZZ C23 C23 C CR16 0 -17.587 9.328 6.457 +QZZ C20 C20 C CR16 0 -18.159 6.793 7.366 +QZZ C22 C22 C CR16 0 -18.852 8.803 6.280 +QZZ C4 C4 C CR16 0 -9.336 6.528 6.140 +QZZ C8 C8 C CR16 0 -11.635 7.124 5.757 +QZZ C18 C18 C CR6 0 -16.588 8.633 7.144 +QZZ C7 C7 C CR6 0 -11.612 8.004 6.850 +QZZ C21 C21 C CR6 0 -19.158 7.522 6.728 +QZZ C3 C3 C CR6 0 -10.506 6.375 5.416 +QZZ C10 C10 C CR16 0 -14.093 8.399 7.030 +QZZ C12 C12 C CR6 0 -14.964 10.480 7.785 +QZZ C11 C11 C CR6 0 -15.209 9.197 7.284 +QZZ C9 C9 C CR6 0 -12.807 8.827 7.199 +QZZ C13 C13 C CR6 0 -13.630 10.980 7.953 +QZZ C24 C24 C C 0 -20.552 6.931 6.525 +QZZ C1 C1 C CH3 0 -11.406 5.104 3.515 +QZZ N17 N17 N NSP 0 -16.806 12.169 8.426 +QZZ N15 N15 N NH1 0 -12.609 10.117 7.629 +QZZ O14 O14 O O 0 -13.366 12.115 8.361 +QZZ O25 O25 O O 0 -20.791 5.769 6.945 +QZZ O26 O26 O OC -1 -21.430 7.620 5.944 +QZZ O2 O2 O O 0 -10.340 5.447 4.406 +QZZ H5 H5 H H 0 -8.500 7.514 7.684 +QZZ H6 H6 H H 0 -10.361 8.747 8.265 +QZZ H19 H19 H H 0 -16.243 6.813 7.985 +QZZ H23 H23 H H 0 -17.410 10.202 6.146 +QZZ H20 H20 H H 0 -18.337 5.923 7.680 +QZZ H22 H22 H H 0 -19.508 9.319 5.844 +QZZ H4 H4 H H 0 -8.568 6.027 5.911 +QZZ H8 H8 H H 0 -12.432 7.018 5.265 +QZZ H10 H10 H H 0 -14.234 7.527 6.712 +QZZ H11C H11C H H 0 -12.151 4.744 4.023 +QZZ H12C H12C H H 0 -11.095 4.436 2.882 +QZZ H13C H13C H H 0 -11.694 5.896 3.033 +QZZ H15 H15 H H 0 -11.802 10.470 7.747 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QZZ C16 C(C[6a]C[6a]2)(N) +QZZ C5 C[6a](C[6a]C[6a]H)2(H){1|O<2>,2|C<3>} +QZZ C6 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|N<3>,2|C<3>,2|H<1>} +QZZ C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +QZZ C23 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +QZZ C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +QZZ C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +QZZ C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +QZZ C8 C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(H){1|N<3>,2|C<3>,2|H<1>} +QZZ C18 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<2>,3|C<3>,3|H<1>} +QZZ C7 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)2{1|O<2>,3|C<3>,3|H<1>} +QZZ C21 C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>} +QZZ C3 C[6a](C[6a]C[6a]H)2(OC){1|H<1>,2|C<3>} +QZZ C10 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]2)(H){1|C<2>,1|H<1>,5|C<3>} +QZZ C12 C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(CN){2|H<1>,3|C<3>} +QZZ C11 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){1|N<3>,1|O<1>,2|H<1>,3|C<3>} +QZZ C9 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]H){1|O<1>,2|H<1>,4|C<3>} +QZZ C13 C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){3|C<3>} +QZZ C24 C(C[6a]C[6a]2)(O)2 +QZZ C1 C(OC[6a])(H)3 +QZZ N17 N(CC[6a]) +QZZ N15 N[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(H){1|C<2>,1|H<1>,3|C<3>} +QZZ O14 O(C[6a]C[6a]N[6a]) +QZZ O25 O(CC[6a]O) +QZZ O26 O(CC[6a]O) +QZZ O2 O(C[6a]C[6a]2)(CH3) +QZZ H5 H(C[6a]C[6a]2) +QZZ H6 H(C[6a]C[6a]2) +QZZ H19 H(C[6a]C[6a]2) +QZZ H23 H(C[6a]C[6a]2) +QZZ H20 H(C[6a]C[6a]2) +QZZ H22 H(C[6a]C[6a]2) +QZZ H4 H(C[6a]C[6a]2) +QZZ H8 H(C[6a]C[6a]2) +QZZ H10 H(C[6a]C[6a]2) +QZZ H11C H(CHHO) +QZZ H12C H(CHHO) +QZZ H13C H(CHHO) +QZZ H15 H(N[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -QZZ C16 C12 SINGLE n 1.434 0.0100 1.434 0.0100 -QZZ C16 N17 TRIPLE n 1.149 0.0200 1.149 0.0200 -QZZ C5 C6 DOUBLE y 1.384 0.0100 1.384 0.0100 -QZZ C5 C4 SINGLE y 1.380 0.0100 1.380 0.0100 -QZZ C6 C7 SINGLE y 1.391 0.0100 1.391 0.0100 -QZZ C19 C20 DOUBLE y 1.382 0.0104 1.382 0.0104 -QZZ C19 C18 SINGLE y 1.392 0.0100 1.392 0.0100 -QZZ C23 C22 SINGLE y 1.382 0.0104 1.382 0.0104 -QZZ C23 C18 DOUBLE y 1.392 0.0100 1.392 0.0100 -QZZ C20 C21 SINGLE y 1.385 0.0114 1.385 0.0114 -QZZ C22 C21 DOUBLE y 1.385 0.0114 1.385 0.0114 -QZZ C4 C3 DOUBLE y 1.386 0.0109 1.386 0.0109 -QZZ C8 C7 DOUBLE y 1.392 0.0100 1.392 0.0100 -QZZ C8 C3 SINGLE y 1.387 0.0100 1.387 0.0100 -QZZ C18 C11 SINGLE n 1.484 0.0100 1.484 0.0100 -QZZ C7 C9 SINGLE n 1.478 0.0100 1.478 0.0100 -QZZ C21 C24 SINGLE n 1.498 0.0200 1.498 0.0200 -QZZ C3 O2 SINGLE n 1.372 0.0100 1.372 0.0100 -QZZ C10 C11 SINGLE y 1.391 0.0100 1.391 0.0100 -QZZ C10 C9 DOUBLE y 1.360 0.0100 1.360 0.0100 -QZZ C12 C11 DOUBLE y 1.393 0.0100 1.393 0.0100 -QZZ C12 C13 SINGLE y 1.440 0.0100 1.440 0.0100 -QZZ C9 N15 SINGLE y 1.371 0.0100 1.371 0.0100 -QZZ C13 N15 SINGLE y 1.381 0.0100 1.381 0.0100 -QZZ C13 O14 DOUBLE n 1.239 0.0100 1.239 0.0100 -QZZ C24 O25 DOUBLE n 1.244 0.0200 1.244 0.0200 -QZZ C24 O26 SINGLE n 1.244 0.0200 1.244 0.0200 -QZZ C1 O2 SINGLE n 1.424 0.0117 1.424 0.0117 -QZZ C5 H5 SINGLE n 1.082 0.0130 0.938 0.0149 -QZZ C6 H6 SINGLE n 1.082 0.0130 0.941 0.0145 -QZZ C19 H19 SINGLE n 1.082 0.0130 0.944 0.0200 -QZZ C23 H23 SINGLE n 1.082 0.0130 0.944 0.0200 -QZZ C20 H20 SINGLE n 1.082 0.0130 0.941 0.0168 -QZZ C22 H22 SINGLE n 1.082 0.0130 0.941 0.0168 -QZZ C4 H4 SINGLE n 1.082 0.0130 0.942 0.0163 -QZZ C8 H8 SINGLE n 1.082 0.0130 0.944 0.0200 -QZZ C10 H10 SINGLE n 1.082 0.0130 0.930 0.0100 -QZZ C1 H11C SINGLE n 1.089 0.0100 0.971 0.0157 -QZZ C1 H12C SINGLE n 1.089 0.0100 0.971 0.0157 -QZZ C1 H13C SINGLE n 1.089 0.0100 0.971 0.0157 -QZZ N15 H15 SINGLE n 1.016 0.0100 0.893 0.0200 +QZZ C16 C12 SINGLE n 1.436 0.0100 1.436 0.0100 +QZZ C16 N17 TRIPLE n 1.143 0.0104 1.143 0.0104 +QZZ C5 C6 DOUBLE y 1.385 0.0100 1.385 0.0100 +QZZ C5 C4 SINGLE y 1.380 0.0103 1.380 0.0103 +QZZ C6 C7 SINGLE y 1.389 0.0100 1.389 0.0100 +QZZ C19 C20 DOUBLE y 1.382 0.0137 1.382 0.0137 +QZZ C19 C18 SINGLE y 1.393 0.0106 1.393 0.0106 +QZZ C23 C22 SINGLE y 1.382 0.0137 1.382 0.0137 +QZZ C23 C18 DOUBLE y 1.393 0.0106 1.393 0.0106 +QZZ C20 C21 SINGLE y 1.388 0.0140 1.388 0.0140 +QZZ C22 C21 DOUBLE y 1.388 0.0140 1.388 0.0140 +QZZ C4 C3 DOUBLE y 1.385 0.0121 1.385 0.0121 +QZZ C8 C7 DOUBLE y 1.396 0.0100 1.396 0.0100 +QZZ C8 C3 SINGLE y 1.389 0.0100 1.389 0.0100 +QZZ C18 C11 SINGLE n 1.485 0.0100 1.485 0.0100 +QZZ C7 C9 SINGLE n 1.478 0.0100 1.478 0.0100 +QZZ C21 C24 SINGLE n 1.507 0.0165 1.507 0.0165 +QZZ C3 O2 SINGLE n 1.372 0.0108 1.372 0.0108 +QZZ C10 C11 SINGLE y 1.388 0.0100 1.388 0.0100 +QZZ C10 C9 DOUBLE y 1.360 0.0100 1.360 0.0100 +QZZ C12 C11 DOUBLE y 1.393 0.0100 1.393 0.0100 +QZZ C12 C13 SINGLE y 1.437 0.0100 1.437 0.0100 +QZZ C9 N15 SINGLE y 1.371 0.0100 1.371 0.0100 +QZZ C13 N15 SINGLE y 1.379 0.0100 1.379 0.0100 +QZZ C13 O14 DOUBLE n 1.234 0.0121 1.234 0.0121 +QZZ C24 O25 DOUBLE n 1.255 0.0175 1.255 0.0175 +QZZ C24 O26 SINGLE n 1.255 0.0175 1.255 0.0175 +QZZ C1 O2 SINGLE n 1.424 0.0142 1.424 0.0142 +QZZ C5 H5 SINGLE n 1.085 0.0150 0.940 0.0147 +QZZ C6 H6 SINGLE n 1.085 0.0150 0.940 0.0144 +QZZ C19 H19 SINGLE n 1.085 0.0150 0.945 0.0145 +QZZ C23 H23 SINGLE n 1.085 0.0150 0.945 0.0145 +QZZ C20 H20 SINGLE n 1.085 0.0150 0.942 0.0169 +QZZ C22 H22 SINGLE n 1.085 0.0150 0.942 0.0169 +QZZ C4 H4 SINGLE n 1.085 0.0150 0.945 0.0200 +QZZ C8 H8 SINGLE n 1.085 0.0150 0.945 0.0165 +QZZ C10 H10 SINGLE n 1.085 0.0150 0.939 0.0124 +QZZ C1 H11C SINGLE n 1.092 0.0100 0.971 0.0159 +QZZ C1 H12C SINGLE n 1.092 0.0100 0.971 0.0159 +QZZ C1 H13C SINGLE n 1.092 0.0100 0.971 0.0159 +QZZ N15 H15 SINGLE n 1.013 0.0120 0.891 0.0200 loop_ _chem_comp_angle.comp_id @@ -118,71 +163,71 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QZZ C12 C16 N17 177.968 1.50 -QZZ C6 C5 C4 120.621 1.50 -QZZ C6 C5 H5 119.822 1.50 -QZZ C4 C5 H5 119.557 1.50 -QZZ C5 C6 C7 120.579 1.50 -QZZ C5 C6 H6 119.721 1.50 -QZZ C7 C6 H6 119.699 1.50 -QZZ C20 C19 C18 121.168 1.50 -QZZ C20 C19 H19 119.409 1.50 -QZZ C18 C19 H19 119.424 1.50 -QZZ C22 C23 C18 121.168 1.50 -QZZ C22 C23 H23 119.409 1.50 -QZZ C18 C23 H23 119.424 1.50 -QZZ C19 C20 C21 120.499 1.50 -QZZ C19 C20 H20 119.635 1.50 -QZZ C21 C20 H20 119.866 1.50 -QZZ C23 C22 C21 120.499 1.50 -QZZ C23 C22 H22 119.635 1.50 -QZZ C21 C22 H22 119.866 1.50 -QZZ C5 C4 C3 119.246 1.50 -QZZ C5 C4 H4 120.412 1.50 -QZZ C3 C4 H4 120.342 1.50 -QZZ C7 C8 C3 120.532 1.50 -QZZ C7 C8 H8 119.701 1.50 -QZZ C3 C8 H8 119.767 1.50 -QZZ C19 C18 C23 117.666 1.50 -QZZ C19 C18 C11 121.167 1.50 -QZZ C23 C18 C11 121.167 1.50 -QZZ C6 C7 C8 118.412 1.50 -QZZ C6 C7 C9 120.916 1.50 -QZZ C8 C7 C9 120.679 1.50 -QZZ C20 C21 C22 119.000 1.50 -QZZ C20 C21 C24 120.500 1.50 -QZZ C22 C21 C24 120.500 1.50 -QZZ C4 C3 C8 120.602 1.50 -QZZ C4 C3 O2 119.504 3.00 -QZZ C8 C3 O2 119.894 3.00 -QZZ C11 C10 C9 120.299 1.81 -QZZ C11 C10 H10 119.744 1.50 -QZZ C9 C10 H10 119.957 1.50 -QZZ C16 C12 C11 122.867 1.50 -QZZ C16 C12 C13 116.647 1.50 -QZZ C11 C12 C13 120.485 1.50 -QZZ C18 C11 C10 120.296 1.53 -QZZ C18 C11 C12 121.914 1.76 -QZZ C10 C11 C12 117.790 1.50 -QZZ C7 C9 C10 122.965 1.50 -QZZ C7 C9 N15 117.385 1.50 -QZZ C10 C9 N15 119.651 1.50 -QZZ C12 C13 N15 118.235 2.25 -QZZ C12 C13 O14 123.539 1.50 -QZZ N15 C13 O14 118.226 1.50 -QZZ C21 C24 O25 117.791 1.50 -QZZ C21 C24 O26 117.791 1.50 -QZZ O25 C24 O26 124.418 1.50 -QZZ O2 C1 H11C 109.428 1.50 -QZZ O2 C1 H12C 109.428 1.50 -QZZ O2 C1 H13C 109.428 1.50 -QZZ H11C C1 H12C 109.509 1.50 -QZZ H11C C1 H13C 109.509 1.50 -QZZ H12C C1 H13C 109.509 1.50 -QZZ C9 N15 C13 123.541 1.50 -QZZ C9 N15 H15 119.691 1.54 -QZZ C13 N15 H15 116.768 1.78 -QZZ C3 O2 C1 117.529 1.50 +QZZ C12 C16 N17 180.000 3.00 +QZZ C6 C5 C4 120.990 1.50 +QZZ C6 C5 H5 119.639 1.50 +QZZ C4 C5 H5 119.371 1.50 +QZZ C5 C6 C7 120.744 1.50 +QZZ C5 C6 H6 119.641 1.50 +QZZ C7 C6 H6 119.614 1.50 +QZZ C20 C19 C18 121.192 1.50 +QZZ C20 C19 H19 119.393 1.50 +QZZ C18 C19 H19 119.416 1.50 +QZZ C22 C23 C18 121.192 1.50 +QZZ C22 C23 H23 119.393 1.50 +QZZ C18 C23 H23 119.416 1.50 +QZZ C19 C20 C21 120.278 1.50 +QZZ C19 C20 H20 119.733 1.50 +QZZ C21 C20 H20 119.989 1.50 +QZZ C23 C22 C21 120.278 1.50 +QZZ C23 C22 H22 119.733 1.50 +QZZ C21 C22 H22 119.989 1.50 +QZZ C5 C4 C3 119.496 1.50 +QZZ C5 C4 H4 120.313 1.50 +QZZ C3 C4 H4 120.191 1.50 +QZZ C7 C8 C3 119.698 1.50 +QZZ C7 C8 H8 120.147 1.50 +QZZ C3 C8 H8 120.155 1.50 +QZZ C19 C18 C23 117.783 1.50 +QZZ C19 C18 C11 121.108 1.50 +QZZ C23 C18 C11 121.108 1.50 +QZZ C6 C7 C8 119.001 1.50 +QZZ C6 C7 C9 120.649 1.50 +QZZ C8 C7 C9 120.350 1.50 +QZZ C20 C21 C22 119.277 1.50 +QZZ C20 C21 C24 120.361 1.50 +QZZ C22 C21 C24 120.361 1.50 +QZZ C4 C3 C8 120.071 1.50 +QZZ C4 C3 O2 119.830 3.00 +QZZ C8 C3 O2 120.099 3.00 +QZZ C11 C10 C9 120.410 3.00 +QZZ C11 C10 H10 119.833 1.50 +QZZ C9 C10 H10 119.757 1.50 +QZZ C16 C12 C11 122.778 1.50 +QZZ C16 C12 C13 115.285 1.50 +QZZ C11 C12 C13 121.937 1.50 +QZZ C18 C11 C10 120.275 1.50 +QZZ C18 C11 C12 121.972 1.57 +QZZ C10 C11 C12 117.753 1.50 +QZZ C7 C9 C10 122.919 1.50 +QZZ C7 C9 N15 117.635 1.50 +QZZ C10 C9 N15 119.447 1.50 +QZZ C12 C13 N15 116.515 1.50 +QZZ C12 C13 O14 123.857 1.50 +QZZ N15 C13 O14 119.628 1.50 +QZZ C21 C24 O25 117.818 1.93 +QZZ C21 C24 O26 117.818 1.93 +QZZ O25 C24 O26 124.364 2.43 +QZZ O2 C1 H11C 109.437 1.50 +QZZ O2 C1 H12C 109.437 1.50 +QZZ O2 C1 H13C 109.437 1.50 +QZZ H11C C1 H12C 109.501 1.55 +QZZ H11C C1 H13C 109.501 1.55 +QZZ H12C C1 H13C 109.501 1.55 +QZZ C9 N15 C13 123.938 1.50 +QZZ C9 N15 H15 120.911 2.36 +QZZ C13 N15 H15 115.151 3.00 +QZZ C3 O2 C1 117.513 1.50 loop_ _chem_comp_tor.comp_id @@ -194,48 +239,47 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QZZ other_tor_1 N17 C16 C12 C11 90.000 10.0 1 -QZZ sp2_sp2_5 C6 C7 C9 C10 180.000 5.0 2 -QZZ sp2_sp2_9 C20 C21 C24 O25 180.000 5.0 2 -QZZ sp2_sp2_13 C4 C3 O2 C1 180.000 5.0 2 -QZZ const_sp2_sp2_2 C9 C10 C11 C18 180.000 5.0 2 -QZZ const_70 C11 C10 C9 C7 180.000 10.0 2 -QZZ const_sp2_sp2_8 C18 C11 C12 C16 0.000 5.0 2 -QZZ const_12 C16 C12 C13 O14 0.000 10.0 2 -QZZ const_19 C7 C9 N15 C13 180.000 10.0 2 -QZZ const_15 O14 C13 N15 C9 180.000 10.0 2 -QZZ sp3_sp3_2 H11C C1 O2 C3 -60.000 10.0 3 -QZZ const_41 C4 C5 C6 C7 0.000 10.0 2 -QZZ const_61 C3 C4 C5 C6 0.000 10.0 2 -QZZ const_45 C5 C6 C7 C8 0.000 10.0 2 -QZZ const_21 C18 C19 C20 C21 0.000 10.0 2 -QZZ const_65 C23 C18 C19 C20 0.000 10.0 2 -QZZ const_33 C21 C22 C23 C18 0.000 10.0 2 -QZZ const_37 C19 C18 C23 C22 0.000 10.0 2 -QZZ const_26 C19 C20 C21 C24 180.000 10.0 2 -QZZ const_31 C24 C21 C22 C23 180.000 10.0 2 -QZZ const_59 O2 C3 C4 C5 180.000 10.0 2 -QZZ const_49 C6 C7 C8 C3 0.000 10.0 2 -QZZ const_55 O2 C3 C8 C7 180.000 10.0 2 -QZZ sp2_sp2_1 C10 C11 C18 C19 180.000 5.0 2 +QZZ sp2_sp2_1 C6 C7 C9 C10 180.000 5.0 2 +QZZ sp2_sp2_2 C20 C21 C24 O25 180.000 5.0 2 +QZZ sp2_sp2_3 C4 C3 O2 C1 180.000 5.0 2 +QZZ const_0 C9 C10 C11 C18 180.000 0.0 1 +QZZ const_1 C11 C10 C9 C7 180.000 0.0 1 +QZZ const_2 C18 C11 C12 C16 0.000 0.0 1 +QZZ const_3 C16 C12 C13 O14 0.000 0.0 1 +QZZ const_4 C7 C9 N15 C13 180.000 0.0 1 +QZZ const_5 O14 C13 N15 C9 180.000 0.0 1 +QZZ sp2_sp3_1 H11C C1 O2 C3 -60.000 20.0 3 +QZZ const_6 C4 C5 C6 C7 0.000 0.0 1 +QZZ const_7 C3 C4 C5 C6 0.000 0.0 1 +QZZ const_8 C5 C6 C7 C8 0.000 0.0 1 +QZZ const_9 C18 C19 C20 C21 0.000 0.0 1 +QZZ const_10 C23 C18 C19 C20 0.000 0.0 1 +QZZ const_11 C21 C22 C23 C18 0.000 0.0 1 +QZZ const_12 C19 C18 C23 C22 0.000 0.0 1 +QZZ const_13 C19 C20 C21 C24 180.000 0.0 1 +QZZ const_14 C24 C21 C22 C23 180.000 0.0 1 +QZZ const_15 O2 C3 C4 C5 180.000 0.0 1 +QZZ const_16 C6 C7 C8 C3 0.000 0.0 1 +QZZ const_17 O2 C3 C8 C7 180.000 0.0 1 +QZZ sp2_sp2_4 C10 C11 C18 C19 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -QZZ plan-1 C3 0.020 -QZZ plan-1 C4 0.020 -QZZ plan-1 C5 0.020 -QZZ plan-1 C6 0.020 -QZZ plan-1 C7 0.020 -QZZ plan-1 C8 0.020 -QZZ plan-1 C9 0.020 -QZZ plan-1 H4 0.020 -QZZ plan-1 H5 0.020 -QZZ plan-1 H6 0.020 -QZZ plan-1 H8 0.020 -QZZ plan-1 O2 0.020 +QZZ plan-1 C3 0.020 +QZZ plan-1 C4 0.020 +QZZ plan-1 C5 0.020 +QZZ plan-1 C6 0.020 +QZZ plan-1 C7 0.020 +QZZ plan-1 C8 0.020 +QZZ plan-1 C9 0.020 +QZZ plan-1 H4 0.020 +QZZ plan-1 H5 0.020 +QZZ plan-1 H6 0.020 +QZZ plan-1 H8 0.020 +QZZ plan-1 O2 0.020 QZZ plan-2 C11 0.020 QZZ plan-2 C18 0.020 QZZ plan-2 C19 0.020 @@ -254,8 +298,8 @@ QZZ plan-3 C12 0.020 QZZ plan-3 C13 0.020 QZZ plan-3 C16 0.020 QZZ plan-3 C18 0.020 -QZZ plan-3 C7 0.020 -QZZ plan-3 C9 0.020 +QZZ plan-3 C7 0.020 +QZZ plan-3 C9 0.020 QZZ plan-3 H10 0.020 QZZ plan-3 H15 0.020 QZZ plan-3 N15 0.020 @@ -265,26 +309,50 @@ QZZ plan-4 C24 0.020 QZZ plan-4 O25 0.020 QZZ plan-4 O26 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QZZ ring-1 C5 YES +QZZ ring-1 C6 YES +QZZ ring-1 C4 YES +QZZ ring-1 C8 YES +QZZ ring-1 C7 YES +QZZ ring-1 C3 YES +QZZ ring-2 C19 YES +QZZ ring-2 C23 YES +QZZ ring-2 C20 YES +QZZ ring-2 C22 YES +QZZ ring-2 C18 YES +QZZ ring-2 C21 YES +QZZ ring-3 C10 YES +QZZ ring-3 C12 YES +QZZ ring-3 C11 YES +QZZ ring-3 C9 YES +QZZ ring-3 C13 YES +QZZ ring-3 N15 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -QZZ SMILES ACDLabs 12.01 N#CC2=C(C=C(c1cccc(OC)c1)NC2=O)c3ccc(C(=O)O)cc3 -QZZ InChI InChI 1.03 InChI=1S/C20H14N2O4/c1-26-15-4-2-3-14(9-15)18-10-16(17(11-21)19(23)22-18)12-5-7-13(8-6-12)20(24)25/h2-10H,1H3,(H,22,23)(H,24,25) -QZZ InChIKey InChI 1.03 DYVOFZNYRIDQOP-UHFFFAOYSA-N -QZZ SMILES_CANONICAL CACTVS 3.385 COc1cccc(c1)C2=CC(=C(C#N)C(=O)N2)c3ccc(cc3)C(O)=O -QZZ SMILES CACTVS 3.385 COc1cccc(c1)C2=CC(=C(C#N)C(=O)N2)c3ccc(cc3)C(O)=O -QZZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 COc1cccc(c1)C2=CC(=C(C(=O)N2)C#N)c3ccc(cc3)C(=O)O -QZZ SMILES "OpenEye OEToolkits" 1.7.6 COc1cccc(c1)C2=CC(=C(C(=O)N2)C#N)c3ccc(cc3)C(=O)O +QZZ SMILES ACDLabs 12.01 "N#CC2=C(C=C(c1cccc(OC)c1)NC2=O)c3ccc(C(=O)O)cc3" +QZZ InChI InChI 1.03 "InChI=1S/C20H14N2O4/c1-26-15-4-2-3-14(9-15)18-10-16(17(11-21)19(23)22-18)12-5-7-13(8-6-12)20(24)25/h2-10H,1H3,(H,22,23)(H,24,25)" +QZZ InChIKey InChI 1.03 DYVOFZNYRIDQOP-UHFFFAOYSA-N +QZZ SMILES_CANONICAL CACTVS 3.385 "COc1cccc(c1)C2=CC(=C(C#N)C(=O)N2)c3ccc(cc3)C(O)=O" +QZZ SMILES CACTVS 3.385 "COc1cccc(c1)C2=CC(=C(C#N)C(=O)N2)c3ccc(cc3)C(O)=O" +QZZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cccc(c1)C2=CC(=C(C(=O)N2)C#N)c3ccc(cc3)C(=O)O" +QZZ SMILES "OpenEye OEToolkits" 1.7.6 "COc1cccc(c1)C2=CC(=C(C(=O)N2)C#N)c3ccc(cc3)C(=O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -QZZ acedrg 243 "dictionary generator" -QZZ acedrg_database 11 "data source" -QZZ rdkit 2017.03.2 "Chemoinformatics tool" -QZZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QZZ acedrg 326 "dictionary generator" +QZZ acedrg_database 12 "data source" +QZZ rdkit 2023.03.3 "Chemoinformatics tool" +QZZ servalcat 0.4.120 'optimization tool' diff --git a/r/R0G.cif b/r/R0G.cif index 706b3ca9c..06895adbf 100644 --- a/r/R0G.cif +++ b/r/R0G.cif @@ -7,128 +7,182 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -R0G R0G 4-({(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl}oxy)benzonitrile NON-POLYMER 48 25 . +R0G R0G "4-({(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl}oxy)benzonitrile" NON-POLYMER 48 25 . data_comp_R0G loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R0G C10 C CR56 0 149.840 134.839 152.915 -R0G C13 C CR16 0 152.093 133.374 153.588 -R0G C15 C CR56 0 149.788 133.894 153.939 -R0G C20 C CR16 0 148.091 130.235 156.942 -R0G C21 C CR6 0 147.340 130.386 158.104 -R0G C22 C CSP 0 146.931 129.226 158.856 -R0G C24 C CR16 0 146.986 131.660 158.538 -R0G C02 C CH1 0 144.297 136.436 153.066 -R0G C03 C CH2 0 143.417 135.771 154.123 -R0G C04 C CH2 0 144.050 134.472 154.617 -R0G C05 C CH2 0 145.504 134.674 155.016 -R0G C06 C CH2 0 145.748 136.572 153.566 -R0G C08 C CH1 0 147.760 135.205 154.070 -R0G C09 C CH2 0 148.497 135.496 152.741 -R0G C11 C CR16 0 151.029 135.048 152.218 -R0G C12 C CR16 0 152.149 134.307 152.566 -R0G C14 C CR16 0 150.913 133.156 154.289 -R0G C16 C CH1 0 148.400 133.859 154.533 -R0G C18 C CR6 0 148.122 132.622 156.653 -R0G C19 C CR16 0 148.487 131.346 156.221 -R0G C25 C CR16 0 147.378 132.774 157.818 -R0G N01 N NT2 0 143.734 137.735 152.670 -R0G N07 N NT 0 146.298 135.251 153.921 -R0G N23 N NSP 0 146.643 128.290 159.457 -R0G O17 O O2 0 148.489 133.781 155.986 -R0G H1 H H 0 152.866 132.880 153.811 -R0G H2 H H 0 148.334 129.376 156.642 -R0G H3 H H 0 146.478 131.770 159.324 -R0G H4 H H 0 144.301 135.850 152.271 -R0G H5 H H 0 143.295 136.389 154.883 -R0G H6 H H 0 142.529 135.580 153.737 -R0G H7 H H 0 143.999 133.796 153.908 -R0G H8 H H 0 143.545 134.138 155.389 -R0G H9 H H 0 145.877 133.808 155.280 -R0G H10 H H 0 145.545 135.266 155.796 -R0G H11 H H 0 145.768 137.158 154.351 -R0G H12 H H 0 146.290 136.988 152.865 -R0G H13 H H 0 148.013 135.918 154.711 -R0G H14 H H 0 148.012 135.112 151.978 -R0G H15 H H 0 148.594 136.462 152.596 -R0G H16 H H 0 151.067 135.684 151.522 -R0G H17 H H 0 152.960 134.441 152.102 -R0G H18 H H 0 150.874 132.521 154.987 -R0G H19 H H 0 147.872 133.106 154.168 -R0G H20 H H 0 148.991 131.239 155.433 -R0G H21 H H 0 147.137 133.635 158.114 -R0G H22 H H 0 142.945 137.617 152.277 -R0G H23 H H 0 144.280 138.139 152.096 +R0G C10 C1 C CR56 0 149.831 134.817 153.030 +R0G C13 C2 C CR16 0 152.043 133.432 153.946 +R0G C15 C3 C CR56 0 149.699 133.861 154.030 +R0G C20 C4 C CR16 0 148.108 130.064 156.980 +R0G C21 C5 C CR6 0 147.974 130.286 158.344 +R0G C22 C6 C CSP 0 147.906 129.173 159.255 +R0G C24 C7 C CR16 0 147.905 131.586 158.826 +R0G C02 C8 C CH1 0 144.199 136.650 152.924 +R0G C03 C9 C CH2 0 143.294 136.011 153.979 +R0G C04 C10 C CH2 0 143.829 134.648 154.427 +R0G C05 C11 C CH2 0 145.287 134.714 154.851 +R0G C06 C12 C CH2 0 145.677 136.624 153.408 +R0G C08 C13 C CH1 0 147.633 135.144 153.988 +R0G C09 C14 C CH2 0 148.486 135.412 152.718 +R0G C11 C15 C CR16 0 151.079 135.081 152.481 +R0G C12 C16 C CR16 0 152.178 134.381 152.949 +R0G C14 C17 C CR16 0 150.801 133.158 154.499 +R0G C16 C18 C CH1 0 148.253 133.775 154.441 +R0G C18 C19 C CR6 0 148.104 132.429 156.594 +R0G C19 C20 C CR16 0 148.172 131.131 156.106 +R0G C25 C21 C CR16 0 147.970 132.653 157.952 +R0G N01 N1 N N32 0 143.740 138.019 152.598 +R0G N07 N2 N N30 0 146.158 135.272 153.794 +R0G N23 N3 N NSP 0 147.852 128.289 159.978 +R0G O17 O1 O O 0 148.152 133.616 155.871 +R0G H1 H1 H H 0 152.803 132.966 154.251 +R0G H2 H2 H H 0 148.155 129.186 156.644 +R0G H3 H3 H H 0 147.814 131.747 159.749 +R0G H4 H4 H H 0 144.138 136.113 152.108 +R0G H5 H5 H H 0 142.390 135.901 153.606 +R0G H6 H6 H H 0 143.228 136.610 154.758 +R0G H7 H7 H H 0 143.735 134.005 153.691 +R0G H8 H8 H H 0 143.290 134.323 155.179 +R0G H9 H9 H H 0 145.364 135.257 155.661 +R0G H10 H10 H H 0 145.572 133.808 155.078 +R0G H11 H11 H H 0 145.773 137.244 154.186 +R0G H12 H12 H H 0 146.240 136.989 152.673 +R0G H13 H13 H H 0 147.892 135.836 154.651 +R0G H14 H14 H H 0 148.086 134.984 151.928 +R0G H15 H15 H H 0 148.566 136.376 152.546 +R0G H16 H16 H H 0 151.172 135.729 151.801 +R0G H17 H17 H H 0 153.031 134.553 152.584 +R0G H18 H18 H H 0 150.705 132.512 155.180 +R0G H19 H19 H H 0 147.786 133.037 153.975 +R0G H20 H20 H H 0 148.263 130.970 155.182 +R0G H21 H21 H H 0 147.923 133.534 158.283 +R0G H22 H22 H H 0 142.906 138.008 152.291 +R0G H23 H23 H H 0 144.248 138.373 151.962 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R0G C10 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HH){1|C<3>,1|N<3>,1|O<2>,4|H<1>} +R0G C13 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +R0G C15 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HO){1|C<3>,1|N<3>,5|H<1>} +R0G C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +R0G C21 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +R0G C22 C(C[6a]C[6a]2)(N) +R0G C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +R0G C02 C[6](C[6]C[6]HH)(C[6]N[6]HH)(NHH)(H){2|C<4>,2|H<1>} +R0G C03 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|N<3>,4|H<1>} +R0G C04 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|H<1>,1|N<3>,2|C<4>} +R0G C05 C[6](N[6]C[5]C[6])(C[6]C[6]HH)(H)2{3|C<4>,5|H<1>} +R0G C06 C[6](N[6]C[5]C[6])(C[6]C[6]HN)(H)2{3|C<4>,5|H<1>} +R0G C08 C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(N[6]C[6]2)(H){2|C<3>,2|C<4>,4|H<1>} +R0G C09 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[6]H)(H)2{1|O<2>,2|C<3>,2|C<4>,2|H<1>} +R0G C11 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,2|C<4>,3|H<1>} +R0G C12 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +R0G C14 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>} +R0G C16 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[6]H)(OC[6a])(H){2|C<3>,2|C<4>,3|H<1>} +R0G C18 C[6a](C[6a]C[6a]H)2(OC[5]){1|C<3>,2|H<1>} +R0G C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +R0G C25 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +R0G N01 N(C[6]C[6]2H)(H)2 +R0G N07 N[6](C[5]C[5]2H)(C[6]C[6]HH)2{1|C<4>,1|N<3>,1|O<2>,2|C<3>,6|H<1>} +R0G N23 N(CC[6a]) +R0G O17 O(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2) +R0G H1 H(C[6a]C[6a]2) +R0G H2 H(C[6a]C[6a]2) +R0G H3 H(C[6a]C[6a]2) +R0G H4 H(C[6]C[6]2N) +R0G H5 H(C[6]C[6]2H) +R0G H6 H(C[6]C[6]2H) +R0G H7 H(C[6]C[6]2H) +R0G H8 H(C[6]C[6]2H) +R0G H9 H(C[6]C[6]N[6]H) +R0G H10 H(C[6]C[6]N[6]H) +R0G H11 H(C[6]C[6]N[6]H) +R0G H12 H(C[6]C[6]N[6]H) +R0G H13 H(C[5]C[5]2N[6]) +R0G H14 H(C[5]C[5,6a]C[5]H) +R0G H15 H(C[5]C[5,6a]C[5]H) +R0G H16 H(C[6a]C[5,6a]C[6a]) +R0G H17 H(C[6a]C[6a]2) +R0G H18 H(C[6a]C[5,6a]C[6a]) +R0G H19 H(C[5]C[5,6a]C[5]O) +R0G H20 H(C[6a]C[6a]2) +R0G H21 H(C[6a]C[6a]2) +R0G H22 H(NC[6]H) +R0G H23 H(NC[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R0G C11 C12 SINGLE y 1.384 0.0100 1.384 0.0100 -R0G C10 C11 DOUBLE y 1.390 0.0100 1.390 0.0100 -R0G C13 C12 DOUBLE y 1.382 0.0104 1.382 0.0104 -R0G C10 C09 SINGLE n 1.506 0.0100 1.506 0.0100 -R0G C08 C09 SINGLE n 1.540 0.0174 1.540 0.0174 -R0G C02 N01 SINGLE n 1.470 0.0107 1.470 0.0107 -R0G C10 C15 SINGLE y 1.394 0.0100 1.394 0.0100 -R0G C02 C06 SINGLE n 1.538 0.0178 1.538 0.0178 -R0G C02 C03 SINGLE n 1.527 0.0100 1.527 0.0100 -R0G C06 N07 SINGLE n 1.469 0.0100 1.469 0.0100 -R0G C13 C14 SINGLE y 1.386 0.0100 1.386 0.0100 -R0G C08 N07 SINGLE n 1.447 0.0200 1.447 0.0200 -R0G C05 N07 SINGLE n 1.466 0.0100 1.466 0.0100 -R0G C15 C14 DOUBLE y 1.387 0.0100 1.387 0.0100 -R0G C15 C16 SINGLE n 1.510 0.0100 1.510 0.0100 -R0G C08 C16 SINGLE n 1.552 0.0163 1.552 0.0163 -R0G C03 C04 SINGLE n 1.526 0.0100 1.526 0.0100 -R0G C16 O17 SINGLE n 1.447 0.0179 1.447 0.0179 -R0G C04 C05 SINGLE n 1.519 0.0100 1.519 0.0100 +R0G C11 C12 SINGLE y 1.385 0.0122 1.385 0.0122 +R0G C10 C11 DOUBLE y 1.388 0.0100 1.388 0.0100 +R0G C13 C12 DOUBLE y 1.383 0.0116 1.383 0.0116 +R0G C10 C09 SINGLE n 1.505 0.0110 1.505 0.0110 +R0G C08 C09 SINGLE n 1.538 0.0133 1.538 0.0133 +R0G C02 N01 SINGLE n 1.478 0.0100 1.478 0.0100 +R0G C10 C15 SINGLE y 1.395 0.0100 1.395 0.0100 +R0G C02 C06 SINGLE n 1.538 0.0174 1.538 0.0174 +R0G C02 C03 SINGLE n 1.526 0.0100 1.526 0.0100 +R0G C06 N07 SINGLE n 1.465 0.0100 1.465 0.0100 +R0G C13 C14 SINGLE y 1.387 0.0100 1.387 0.0100 +R0G C08 N07 SINGLE n 1.470 0.0100 1.470 0.0100 +R0G C05 N07 SINGLE n 1.459 0.0100 1.459 0.0100 +R0G C15 C14 DOUBLE y 1.388 0.0100 1.388 0.0100 +R0G C15 C16 SINGLE n 1.505 0.0100 1.505 0.0100 +R0G C08 C16 SINGLE n 1.553 0.0127 1.553 0.0127 +R0G C03 C04 SINGLE n 1.526 0.0111 1.526 0.0111 +R0G C16 O17 SINGLE n 1.436 0.0101 1.436 0.0101 +R0G C04 C05 SINGLE n 1.514 0.0100 1.514 0.0100 R0G C18 O17 SINGLE n 1.383 0.0100 1.383 0.0100 -R0G C18 C19 SINGLE y 1.382 0.0153 1.382 0.0153 -R0G C20 C19 DOUBLE y 1.379 0.0100 1.379 0.0100 -R0G C18 C25 DOUBLE y 1.382 0.0153 1.382 0.0153 -R0G C20 C21 SINGLE y 1.389 0.0100 1.389 0.0100 -R0G C24 C25 SINGLE y 1.379 0.0100 1.379 0.0100 -R0G C21 C24 DOUBLE y 1.389 0.0100 1.389 0.0100 -R0G C21 C22 SINGLE n 1.441 0.0112 1.441 0.0112 -R0G C22 N23 TRIPLE n 1.149 0.0200 1.149 0.0200 -R0G C13 H1 SINGLE n 1.082 0.0130 0.944 0.0193 -R0G C20 H2 SINGLE n 1.082 0.0130 0.942 0.0184 -R0G C24 H3 SINGLE n 1.082 0.0130 0.942 0.0184 -R0G C02 H4 SINGLE n 1.089 0.0100 0.988 0.0199 -R0G C03 H5 SINGLE n 1.089 0.0100 0.987 0.0100 -R0G C03 H6 SINGLE n 1.089 0.0100 0.987 0.0100 -R0G C04 H7 SINGLE n 1.089 0.0100 0.981 0.0134 -R0G C04 H8 SINGLE n 1.089 0.0100 0.981 0.0134 -R0G C05 H9 SINGLE n 1.089 0.0100 0.980 0.0100 -R0G C05 H10 SINGLE n 1.089 0.0100 0.980 0.0100 -R0G C06 H11 SINGLE n 1.089 0.0100 0.980 0.0157 -R0G C06 H12 SINGLE n 1.089 0.0100 0.980 0.0157 -R0G C08 H13 SINGLE n 1.089 0.0100 0.991 0.0166 -R0G C09 H14 SINGLE n 1.089 0.0100 0.982 0.0165 -R0G C09 H15 SINGLE n 1.089 0.0100 0.982 0.0165 -R0G C11 H16 SINGLE n 1.082 0.0130 0.944 0.0145 -R0G C12 H17 SINGLE n 1.082 0.0130 0.944 0.0193 -R0G C14 H18 SINGLE n 1.082 0.0130 0.945 0.0130 -R0G C16 H19 SINGLE n 1.089 0.0100 0.990 0.0121 -R0G C19 H20 SINGLE n 1.082 0.0130 0.942 0.0129 -R0G C25 H21 SINGLE n 1.082 0.0130 0.942 0.0129 -R0G N01 H22 SINGLE n 1.036 0.0160 0.889 0.0200 -R0G N01 H23 SINGLE n 1.036 0.0160 0.889 0.0200 +R0G C18 C19 SINGLE y 1.382 0.0100 1.382 0.0100 +R0G C20 C19 DOUBLE y 1.380 0.0100 1.380 0.0100 +R0G C18 C25 DOUBLE y 1.382 0.0100 1.382 0.0100 +R0G C20 C21 SINGLE y 1.390 0.0100 1.390 0.0100 +R0G C24 C25 SINGLE y 1.380 0.0100 1.380 0.0100 +R0G C21 C24 DOUBLE y 1.390 0.0100 1.390 0.0100 +R0G C21 C22 SINGLE n 1.440 0.0107 1.440 0.0107 +R0G C22 N23 TRIPLE n 1.143 0.0104 1.143 0.0104 +R0G C13 H1 SINGLE n 1.085 0.0150 0.943 0.0200 +R0G C20 H2 SINGLE n 1.085 0.0150 0.942 0.0182 +R0G C24 H3 SINGLE n 1.085 0.0150 0.942 0.0182 +R0G C02 H4 SINGLE n 1.092 0.0100 0.978 0.0200 +R0G C03 H5 SINGLE n 1.092 0.0100 0.984 0.0109 +R0G C03 H6 SINGLE n 1.092 0.0100 0.984 0.0109 +R0G C04 H7 SINGLE n 1.092 0.0100 0.981 0.0167 +R0G C04 H8 SINGLE n 1.092 0.0100 0.981 0.0167 +R0G C05 H9 SINGLE n 1.092 0.0100 0.977 0.0100 +R0G C05 H10 SINGLE n 1.092 0.0100 0.977 0.0100 +R0G C06 H11 SINGLE n 1.092 0.0100 0.996 0.0164 +R0G C06 H12 SINGLE n 1.092 0.0100 0.996 0.0164 +R0G C08 H13 SINGLE n 1.092 0.0100 0.991 0.0200 +R0G C09 H14 SINGLE n 1.092 0.0100 0.983 0.0187 +R0G C09 H15 SINGLE n 1.092 0.0100 0.983 0.0187 +R0G C11 H16 SINGLE n 1.085 0.0150 0.944 0.0176 +R0G C12 H17 SINGLE n 1.085 0.0150 0.943 0.0200 +R0G C14 H18 SINGLE n 1.085 0.0150 0.943 0.0114 +R0G C16 H19 SINGLE n 1.092 0.0100 0.990 0.0143 +R0G C19 H20 SINGLE n 1.085 0.0150 0.943 0.0166 +R0G C25 H21 SINGLE n 1.085 0.0150 0.943 0.0166 +R0G N01 H22 SINGLE n 1.018 0.0520 0.886 0.0200 +R0G N01 H23 SINGLE n 1.018 0.0520 0.886 0.0200 loop_ _chem_comp_angle.comp_id @@ -137,98 +191,98 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R0G C11 C10 C09 129.430 1.78 -R0G C11 C10 C15 120.002 1.50 -R0G C09 C10 C15 110.568 1.50 -R0G C12 C13 C14 120.847 1.50 -R0G C12 C13 H1 119.536 1.50 -R0G C14 C13 H1 119.617 1.50 -R0G C10 C15 C14 121.009 1.50 -R0G C10 C15 C16 110.248 1.50 -R0G C14 C15 C16 128.743 1.50 -R0G C19 C20 C21 120.152 1.50 -R0G C19 C20 H2 119.533 1.50 -R0G C21 C20 H2 120.315 1.50 -R0G C20 C21 C24 119.982 1.50 -R0G C20 C21 C22 120.009 1.50 -R0G C24 C21 C22 120.009 1.50 -R0G C21 C22 N23 177.968 1.50 -R0G C25 C24 C21 120.152 1.50 -R0G C25 C24 H3 119.533 1.50 -R0G C21 C24 H3 120.315 1.50 -R0G N01 C02 C06 111.865 2.42 -R0G N01 C02 C03 110.671 1.99 -R0G N01 C02 H4 108.113 1.50 -R0G C06 C02 C03 111.124 1.57 -R0G C06 C02 H4 108.170 1.50 -R0G C03 C02 H4 107.655 1.50 -R0G C02 C03 C04 110.796 1.50 -R0G C02 C03 H5 109.341 1.50 -R0G C02 C03 H6 109.341 1.50 -R0G C04 C03 H5 109.588 1.50 -R0G C04 C03 H6 109.588 1.50 -R0G H5 C03 H6 108.076 1.50 -R0G C03 C04 C05 111.236 1.50 -R0G C03 C04 H7 109.460 1.50 -R0G C03 C04 H8 109.460 1.50 -R0G C05 C04 H7 109.432 1.50 -R0G C05 C04 H8 109.432 1.50 -R0G H7 C04 H8 108.022 1.50 -R0G N07 C05 C04 111.725 1.50 -R0G N07 C05 H9 109.742 1.50 -R0G N07 C05 H10 109.742 1.50 -R0G C04 C05 H9 109.596 1.50 -R0G C04 C05 H10 109.596 1.50 -R0G H9 C05 H10 108.112 1.50 -R0G C02 C06 N07 110.258 1.51 -R0G C02 C06 H11 109.558 1.50 -R0G C02 C06 H12 109.558 1.50 -R0G N07 C06 H11 109.742 1.50 -R0G N07 C06 H12 109.742 1.50 -R0G H11 C06 H12 108.194 1.50 -R0G C09 C08 N07 115.377 2.88 -R0G C09 C08 C16 104.443 2.26 -R0G C09 C08 H13 108.352 1.50 -R0G N07 C08 C16 115.377 2.88 -R0G N07 C08 H13 108.451 1.50 -R0G C16 C08 H13 109.989 1.50 -R0G C10 C09 C08 103.269 1.50 -R0G C10 C09 H14 111.158 1.50 -R0G C10 C09 H15 111.158 1.50 -R0G C08 C09 H14 111.120 1.50 -R0G C08 C09 H15 111.120 1.50 -R0G H14 C09 H15 108.769 1.50 -R0G C12 C11 C10 118.819 1.50 -R0G C12 C11 H16 120.861 1.50 -R0G C10 C11 H16 120.320 1.50 -R0G C11 C12 C13 120.847 1.50 -R0G C11 C12 H17 119.617 1.50 -R0G C13 C12 H17 119.536 1.50 -R0G C13 C14 C15 118.475 1.50 -R0G C13 C14 H18 120.985 1.50 -R0G C15 C14 H18 120.540 1.50 -R0G C15 C16 C08 103.611 1.51 +R0G C11 C10 C09 129.618 3.00 +R0G C11 C10 C15 119.779 1.50 +R0G C09 C10 C15 110.603 1.50 +R0G C12 C13 C14 120.887 1.50 +R0G C12 C13 H1 119.525 1.50 +R0G C14 C13 H1 119.588 1.50 +R0G C10 C15 C14 121.027 1.50 +R0G C10 C15 C16 109.983 1.50 +R0G C14 C15 C16 128.990 1.77 +R0G C19 C20 C21 120.166 1.50 +R0G C19 C20 H2 119.542 1.50 +R0G C21 C20 H2 120.291 1.50 +R0G C20 C21 C24 119.977 1.50 +R0G C20 C21 C22 120.013 1.50 +R0G C24 C21 C22 120.013 1.50 +R0G C21 C22 N23 180.000 3.00 +R0G C25 C24 C21 120.166 1.50 +R0G C25 C24 H3 119.542 1.50 +R0G C21 C24 H3 120.291 1.50 +R0G N01 C02 C06 112.180 1.54 +R0G N01 C02 C03 110.542 1.50 +R0G N01 C02 H4 108.172 1.50 +R0G C06 C02 C03 109.711 1.50 +R0G C06 C02 H4 108.388 1.50 +R0G C03 C02 H4 108.171 1.50 +R0G C02 C03 C04 110.633 1.80 +R0G C02 C03 H5 109.460 1.50 +R0G C02 C03 H6 109.460 1.50 +R0G C04 C03 H5 109.683 1.50 +R0G C04 C03 H6 109.683 1.50 +R0G H5 C03 H6 108.064 1.50 +R0G C03 C04 C05 111.201 1.50 +R0G C03 C04 H7 109.322 1.50 +R0G C03 C04 H8 109.322 1.50 +R0G C05 C04 H7 109.353 1.50 +R0G C05 C04 H8 109.353 1.50 +R0G H7 C04 H8 107.996 1.76 +R0G N07 C05 C04 110.596 1.50 +R0G N07 C05 H9 109.528 1.50 +R0G N07 C05 H10 109.528 1.50 +R0G C04 C05 H9 109.508 1.50 +R0G C04 C05 H10 109.508 1.50 +R0G H9 C05 H10 108.079 1.50 +R0G C02 C06 N07 110.300 2.93 +R0G C02 C06 H11 109.568 1.50 +R0G C02 C06 H12 109.568 1.50 +R0G N07 C06 H11 109.656 1.50 +R0G N07 C06 H12 109.656 1.50 +R0G H11 C06 H12 108.161 1.50 +R0G C09 C08 N07 114.439 3.00 +R0G C09 C08 C16 104.595 3.00 +R0G C09 C08 H13 108.143 1.91 +R0G N07 C08 C16 114.439 3.00 +R0G N07 C08 H13 108.552 2.07 +R0G C16 C08 H13 109.648 1.50 +R0G C10 C09 C08 103.618 1.50 +R0G C10 C09 H14 111.091 1.50 +R0G C10 C09 H15 111.091 1.50 +R0G C08 C09 H14 111.014 1.50 +R0G C08 C09 H15 111.014 1.50 +R0G H14 C09 H15 108.848 1.50 +R0G C12 C11 C10 118.904 1.50 +R0G C12 C11 H16 120.779 1.50 +R0G C10 C11 H16 120.318 1.50 +R0G C11 C12 C13 120.887 1.50 +R0G C11 C12 H17 119.588 1.50 +R0G C13 C12 H17 119.525 1.50 +R0G C13 C14 C15 118.518 1.50 +R0G C13 C14 H18 120.896 1.50 +R0G C15 C14 H18 120.586 1.50 +R0G C15 C16 C08 103.465 1.50 R0G C15 C16 O17 110.153 3.00 -R0G C15 C16 H19 110.528 1.69 -R0G C08 C16 O17 109.403 2.79 -R0G C08 C16 H19 108.890 1.50 +R0G C15 C16 H19 110.300 2.24 +R0G C08 C16 O17 109.370 3.00 +R0G C08 C16 H19 108.757 1.65 R0G O17 C16 H19 109.767 1.50 -R0G O17 C18 C19 119.842 3.00 -R0G O17 C18 C25 119.842 3.00 -R0G C19 C18 C25 120.316 1.50 -R0G C18 C19 C20 119.700 1.50 -R0G C18 C19 H20 120.104 1.50 -R0G C20 C19 H20 120.196 1.50 -R0G C18 C25 C24 119.700 1.50 -R0G C18 C25 H21 120.104 1.50 -R0G C24 C25 H21 120.196 1.50 -R0G C02 N01 H22 109.984 3.00 -R0G C02 N01 H23 109.984 3.00 -R0G H22 N01 H23 108.673 3.00 -R0G C06 N07 C08 114.946 1.76 -R0G C06 N07 C05 109.574 1.50 -R0G C08 N07 C05 114.946 1.76 -R0G C16 O17 C18 118.227 1.53 +R0G O17 C18 C19 119.701 3.00 +R0G O17 C18 C25 119.701 3.00 +R0G C19 C18 C25 120.598 1.50 +R0G C18 C19 C20 119.544 1.50 +R0G C18 C19 H20 120.300 1.50 +R0G C20 C19 H20 120.155 1.50 +R0G C18 C25 C24 119.544 1.50 +R0G C18 C25 H21 120.300 1.50 +R0G C24 C25 H21 120.155 1.50 +R0G C02 N01 H22 109.379 3.00 +R0G C02 N01 H23 109.379 3.00 +R0G H22 N01 H23 108.175 3.00 +R0G C06 N07 C08 112.101 2.85 +R0G C06 N07 C05 109.735 1.50 +R0G C08 N07 C05 112.101 2.85 +R0G C16 O17 C18 118.227 2.35 loop_ _chem_comp_tor.comp_id @@ -240,33 +294,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R0G sp2_sp3_4 C11 C10 C09 C08 180.000 10.0 6 -R0G const_sp2_sp2_3 C09 C10 C11 C12 180.000 5.0 2 -R0G const_41 C11 C10 C15 C14 0.000 10.0 2 -R0G sp3_sp3_16 C04 C05 N07 C06 60.000 10.0 3 -R0G sp3_sp3_11 C02 C06 N07 C08 60.000 10.0 3 -R0G sp3_sp3_43 N07 C08 C09 C10 180.000 10.0 3 -R0G sp3_sp3_50 C09 C08 C16 O17 180.000 10.0 3 -R0G sp3_sp3_73 C09 C08 N07 C06 180.000 10.0 3 -R0G const_sp2_sp2_5 C10 C11 C12 C13 0.000 5.0 2 -R0G sp3_sp3_79 C15 C16 O17 C18 180.000 10.0 3 -R0G const_27 O17 C18 C19 C20 180.000 10.0 2 -R0G const_31 O17 C18 C25 C24 180.000 10.0 2 -R0G sp2_sp2_1 C19 C18 O17 C16 180.000 5.0 2 -R0G const_sp2_sp2_9 C11 C12 C13 C14 0.000 5.0 2 -R0G const_13 C12 C13 C14 C15 0.000 10.0 2 -R0G const_17 C13 C14 C15 C10 0.000 10.0 2 -R0G sp2_sp3_8 C10 C15 C16 O17 120.000 10.0 6 -R0G const_21 C18 C19 C20 C21 0.000 10.0 2 -R0G const_46 C19 C20 C21 C22 180.000 10.0 2 -R0G other_tor_1 N23 C22 C21 C20 90.000 10.0 1 -R0G const_39 C22 C21 C24 C25 180.000 10.0 2 -R0G const_33 C21 C24 C25 C18 0.000 10.0 2 -R0G sp3_sp3_4 N01 C02 C06 N07 -60.000 10.0 3 -R0G sp3_sp3_58 C06 C02 N01 H22 180.000 10.0 3 -R0G sp3_sp3_67 N01 C02 C03 C04 60.000 10.0 3 -R0G sp3_sp3_31 C02 C03 C04 C05 60.000 10.0 3 -R0G sp3_sp3_22 C03 C04 C05 N07 -60.000 10.0 3 +R0G sp2_sp3_1 C11 C10 C09 C08 180.000 20.0 6 +R0G const_0 C09 C10 C11 C12 180.000 0.0 1 +R0G const_1 C11 C10 C15 C14 0.000 0.0 1 +R0G sp3_sp3_1 C04 C05 N07 C06 60.000 10.0 3 +R0G sp3_sp3_2 C02 C06 N07 C08 60.000 10.0 3 +R0G sp3_sp3_3 N07 C08 C09 C10 180.000 10.0 3 +R0G sp3_sp3_4 C09 C08 C16 O17 180.000 10.0 3 +R0G sp3_sp3_5 C09 C08 N07 C06 -60.000 10.0 3 +R0G const_2 C10 C11 C12 C13 0.000 0.0 1 +R0G sp2_sp3_2 C15 C16 O17 C18 180.000 20.0 3 +R0G const_3 O17 C18 C19 C20 180.000 0.0 1 +R0G const_4 O17 C18 C25 C24 180.000 0.0 1 +R0G sp2_sp2_1 C19 C18 O17 C16 180.000 5.0 2 +R0G const_5 C11 C12 C13 C14 0.000 0.0 1 +R0G const_6 C12 C13 C14 C15 0.000 0.0 1 +R0G const_7 C13 C14 C15 C10 0.000 0.0 1 +R0G sp2_sp3_3 C10 C15 C16 O17 120.000 20.0 6 +R0G const_8 C18 C19 C20 C21 0.000 0.0 1 +R0G const_9 C19 C20 C21 C22 180.000 0.0 1 +R0G const_10 C22 C21 C24 C25 180.000 0.0 1 +R0G const_11 C21 C24 C25 C18 0.000 0.0 1 +R0G sp3_sp3_6 N01 C02 C06 N07 -60.000 10.0 3 +R0G sp3_sp3_7 C06 C02 N01 H22 180.000 10.0 3 +R0G sp3_sp3_8 N01 C02 C03 C04 60.000 10.0 3 +R0G sp3_sp3_9 C02 C03 C04 C05 60.000 10.0 3 +R0G sp3_sp3_10 C03 C04 C05 N07 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -279,7 +332,7 @@ _chem_comp_chir.volume_sign R0G chir_1 C02 N01 C06 C03 negative R0G chir_2 C08 N07 C16 C09 negative R0G chir_3 C16 O17 C08 C15 negative -R0G chir_4 N07 C08 C06 C05 positive +R0G chir_4 N07 C08 C06 C05 both loop_ _chem_comp_plane_atom.comp_id @@ -294,7 +347,7 @@ R0G plan-1 C13 0.020 R0G plan-1 C14 0.020 R0G plan-1 C15 0.020 R0G plan-1 C16 0.020 -R0G plan-1 H1 0.020 +R0G plan-1 H1 0.020 R0G plan-1 H16 0.020 R0G plan-1 H17 0.020 R0G plan-1 H18 0.020 @@ -305,32 +358,61 @@ R0G plan-2 C21 0.020 R0G plan-2 C22 0.020 R0G plan-2 C24 0.020 R0G plan-2 C25 0.020 -R0G plan-2 H2 0.020 +R0G plan-2 H2 0.020 R0G plan-2 H20 0.020 R0G plan-2 H21 0.020 -R0G plan-2 H3 0.020 +R0G plan-2 H3 0.020 R0G plan-2 O17 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +R0G ring-1 C10 NO +R0G ring-1 C15 NO +R0G ring-1 C08 NO +R0G ring-1 C09 NO +R0G ring-1 C16 NO +R0G ring-2 C10 YES +R0G ring-2 C13 YES +R0G ring-2 C15 YES +R0G ring-2 C11 YES +R0G ring-2 C12 YES +R0G ring-2 C14 YES +R0G ring-3 C02 NO +R0G ring-3 C03 NO +R0G ring-3 C04 NO +R0G ring-3 C05 NO +R0G ring-3 C06 NO +R0G ring-3 N07 NO +R0G ring-4 C20 YES +R0G ring-4 C21 YES +R0G ring-4 C24 YES +R0G ring-4 C18 YES +R0G ring-4 C19 YES +R0G ring-4 C25 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -R0G SMILES ACDLabs 12.01 c21c(cccc1)C(C(C2)N3CCCC(C3)N)Oc4ccc(cc4)C#N -R0G InChI InChI 1.03 InChI=1S/C21H23N3O/c22-13-15-7-9-18(10-8-15)25-21-19-6-2-1-4-16(19)12-20(21)24-11-3-5-17(23)14-24/h1-2,4,6-10,17,20-21H,3,5,11-12,14,23H2/t17-,20-,21-/m1/s1 -R0G InChIKey InChI 1.03 IVKKIBLLVHIRDV-DUXKGJEZSA-N -R0G SMILES_CANONICAL CACTVS 3.385 N[C@@H]1CCCN(C1)[C@@H]2Cc3ccccc3[C@H]2Oc4ccc(cc4)C#N -R0G SMILES CACTVS 3.385 N[CH]1CCCN(C1)[CH]2Cc3ccccc3[CH]2Oc4ccc(cc4)C#N -R0G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1ccc2c(c1)C[C@H]([C@@H]2Oc3ccc(cc3)C#N)N4CCC[C@H](C4)N -R0G SMILES "OpenEye OEToolkits" 2.0.7 c1ccc2c(c1)CC(C2Oc3ccc(cc3)C#N)N4CCCC(C4)N +R0G SMILES ACDLabs 12.01 "c21c(cccc1)C(C(C2)N3CCCC(C3)N)Oc4ccc(cc4)C#N" +R0G InChI InChI 1.03 "InChI=1S/C21H23N3O/c22-13-15-7-9-18(10-8-15)25-21-19-6-2-1-4-16(19)12-20(21)24-11-3-5-17(23)14-24/h1-2,4,6-10,17,20-21H,3,5,11-12,14,23H2/t17-,20-,21-/m1/s1" +R0G InChIKey InChI 1.03 IVKKIBLLVHIRDV-DUXKGJEZSA-N +R0G SMILES_CANONICAL CACTVS 3.385 "N[C@@H]1CCCN(C1)[C@@H]2Cc3ccccc3[C@H]2Oc4ccc(cc4)C#N" +R0G SMILES CACTVS 3.385 "N[CH]1CCCN(C1)[CH]2Cc3ccccc3[CH]2Oc4ccc(cc4)C#N" +R0G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C[C@H]([C@@H]2Oc3ccc(cc3)C#N)N4CCC[C@H](C4)N" +R0G SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)CC(C2Oc3ccc(cc3)C#N)N4CCCC(C4)N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -R0G acedrg 243 "dictionary generator" -R0G acedrg_database 11 "data source" -R0G rdkit 2017.03.2 "Chemoinformatics tool" -R0G refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R0G acedrg 326 "dictionary generator" +R0G acedrg_database 12 "data source" +R0G rdkit 2023.03.3 "Chemoinformatics tool" +R0G servalcat 0.4.120 'optimization tool' diff --git a/r/R26.cif b/r/R26.cif index 1dbb182b8..308463ad4 100644 --- a/r/R26.cif +++ b/r/R26.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,105 +7,149 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -R26 R26 "3-[(4-cyanobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid" NON-POLYMER 37 27 . -# +R26 R26 "3-[(4-cyanobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid" NON-POLYMER 37 27 . + data_comp_R26 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R26 N37 N NSP 0 13.698 -26.408 -0.682 -R26 CAW C CSP 0 14.546 -25.717 -0.331 -R26 CAV C CR6 0 15.601 -24.865 0.157 -R26 CAU C CR16 0 16.677 -24.550 -0.663 -R26 CAT C CR16 0 17.680 -23.737 -0.194 -R26 CAY C CR16 0 15.543 -24.358 1.449 -R26 CAZ C CR16 0 16.563 -23.540 1.909 -R26 CAS C CR6 0 17.643 -23.219 1.095 -R26 CAR C CH2 0 18.752 -22.326 1.602 -R26 NAQ N NH1 0 18.634 -20.936 1.199 -R26 CAP C CR6 0 17.515 -20.207 1.399 -R26 CAC C CR6 0 16.897 -19.467 0.274 -R26 CAB C C 0 17.463 -19.483 -1.112 -R26 OAA O OC -1 17.275 -20.508 -1.792 -R26 OBA O O 0 18.080 -18.469 -1.485 -R26 NAD N NRD6 0 15.798 -18.750 0.460 -R26 CAE C CR66 0 15.245 -18.708 1.715 -R26 CAF C CR16 0 14.075 -17.955 1.952 -R26 CAG C CR16 0 13.526 -17.914 3.201 -R26 NAO N NRD6 0 16.978 -20.163 2.608 -R26 CAN C CR66 0 15.835 -19.415 2.789 -R26 CAM C CR16 0 15.242 -19.352 4.070 -R26 CAH C CR6 0 14.098 -18.615 4.283 -R26 CAI C CT 0 13.443 -18.528 5.647 -R26 FAL F F 0 13.753 -19.546 6.446 -R26 FAJ F F 0 12.115 -18.514 5.584 -R26 FAK F F 0 13.789 -17.427 6.307 -R26 H1 H H 0 16.722 -24.890 -1.539 -R26 H2 H H 0 18.407 -23.528 -0.757 -R26 H3 H H 0 14.819 -24.567 2.012 -R26 H4 H H 0 16.524 -23.196 2.786 -R26 H5 H H 0 19.609 -22.675 1.277 -R26 H6 H H 0 18.768 -22.369 2.581 -R26 H7 H H 0 19.325 -20.552 0.820 -R26 H9 H H 0 13.672 -17.479 1.243 -R26 H10 H H 0 12.746 -17.407 3.344 -R26 H11 H H 0 15.635 -19.822 4.784 +R26 N37 N1 N NSP 0 7.850 2.561 1.688 +R26 CAW C1 C CSP 0 6.771 2.204 1.565 +R26 CAV C2 C CR6 0 5.412 1.755 1.409 +R26 CAU C3 C CR16 0 5.137 0.400 1.312 +R26 CAT C4 C CR16 0 3.841 -0.025 1.163 +R26 CAY C5 C CR16 0 4.379 2.677 1.356 +R26 CAZ C6 C CR16 0 3.077 2.237 1.206 +R26 CAS C7 C CR6 0 2.788 0.881 1.112 +R26 CAR C8 C CH2 0 1.359 0.412 0.943 +R26 NAQ N2 N NH1 0 0.844 0.597 -0.406 +R26 CAP C9 C CR6 0 -0.372 0.176 -0.856 +R26 CAC C10 C CR6 0 -0.788 0.406 -2.246 +R26 CAB C11 C C 0 0.090 1.115 -3.272 +R26 OAA O1 O OC -1 -0.365 1.256 -4.432 +R26 OBA O2 O O 0 1.217 1.518 -2.901 +R26 NAD N3 N N20 0 -1.971 -0.007 -2.671 +R26 CAE C12 C CR66 0 -2.806 -0.651 -1.797 +R26 CAF C13 C CR16 0 -4.069 -1.100 -2.224 +R26 CAG C14 C CR16 0 -4.899 -1.741 -1.348 +R26 NAO N4 N N20 0 -1.186 -0.448 -0.013 +R26 CAN C15 C CR66 0 -2.413 -0.873 -0.464 +R26 CAM C16 C CR16 0 -3.284 -1.538 0.426 +R26 CAH C17 C CR6 0 -4.508 -1.969 -0.019 +R26 CAI C18 C CT 0 -5.467 -2.672 0.877 +R26 FAL F1 F F 0 -6.526 -1.935 1.167 +R26 FAJ F2 F F 0 -5.943 -3.791 0.353 +R26 FAK F3 F F 0 -4.959 -3.042 2.044 +R26 H1 H1 H H 0 5.836 -0.231 1.347 +R26 H2 H2 H H 0 3.660 -0.950 1.098 +R26 H3 H3 H H 0 4.559 3.600 1.422 +R26 H4 H4 H H 0 2.375 2.866 1.171 +R26 H5 H5 H H 0 1.303 -0.541 1.177 +R26 H6 H6 H H 0 0.786 0.904 1.571 +R26 H7 H7 H H 0 1.367 1.018 -0.968 +R26 H9 H9 H H 0 -4.342 -0.958 -3.111 +R26 H10 H10 H H 0 -5.746 -2.041 -1.643 +R26 H11 H11 H H 0 -3.016 -1.686 1.323 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R26 N37 N(CC[6a]) +R26 CAW C(C[6a]C[6a]2)(N) +R26 CAV C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +R26 CAU C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +R26 CAT C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +R26 CAY C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +R26 CAZ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +R26 CAS C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +R26 CAR C(C[6a]C[6a]2)(NC[6a]H)(H)2 +R26 NAQ N(C[6a]C[6a]N[6a])(CC[6a]HH)(H) +R26 CAP C[6a](N[6a]C[6a,6a])(C[6a]N[6a]C)(NCH){2|C<3>} +R26 CAC C[6a](N[6a]C[6a,6a])(C[6a]N[6a]N)(COO){2|C<3>} +R26 CAB C(C[6a]C[6a]N[6a])(O)2 +R26 OAA O(CC[6a]O) +R26 OBA O(CC[6a]O) +R26 NAD N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +R26 CAE C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){2|H<1>,3|C<3>} +R26 CAF C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,2|C<3>} +R26 CAG C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>} +R26 NAO N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N){1|H<1>,1|N<2>,3|C<3>} +R26 CAN C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +R26 CAM C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(H){1|H<1>,1|N<2>,2|C<3>} +R26 CAH C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CF3){1|C<3>,1|H<1>,1|N<2>} +R26 CAI C(C[6a]C[6a]2)(F)3 +R26 FAL F(CC[6a]FF) +R26 FAJ F(CC[6a]FF) +R26 FAK F(CC[6a]FF) +R26 H1 H(C[6a]C[6a]2) +R26 H2 H(C[6a]C[6a]2) +R26 H3 H(C[6a]C[6a]2) +R26 H4 H(C[6a]C[6a]2) +R26 H5 H(CC[6a]HN) +R26 H6 H(CC[6a]HN) +R26 H7 H(NC[6a]C) +R26 H9 H(C[6a]C[6a,6a]C[6a]) +R26 H10 H(C[6a]C[6a]2) +R26 H11 H(C[6a]C[6a,6a]C[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R26 CAB OBA DOUBLE n 1.244 0.0200 1.244 0.0200 -R26 CAB OAA SINGLE n 1.244 0.0200 1.244 0.0200 -R26 CAC CAB SINGLE n 1.495 0.0200 1.495 0.0200 -R26 CAU CAT SINGLE y 1.369 0.0100 1.369 0.0100 -R26 CAV CAU DOUBLE y 1.386 0.0100 1.386 0.0100 -R26 N37 CAW TRIPLE n 1.149 0.0200 1.149 0.0200 -R26 CAC NAD DOUBLE y 1.321 0.0102 1.321 0.0102 -R26 CAP CAC SINGLE y 1.456 0.0200 1.456 0.0200 -R26 CAW CAV SINGLE n 1.441 0.0112 1.441 0.0112 -R26 CAT CAS DOUBLE y 1.386 0.0100 1.386 0.0100 -R26 NAD CAE SINGLE y 1.369 0.0100 1.369 0.0100 -R26 CAV CAY SINGLE y 1.386 0.0100 1.386 0.0100 -R26 NAQ CAP SINGLE n 1.346 0.0135 1.346 0.0135 -R26 CAR NAQ SINGLE n 1.450 0.0100 1.450 0.0100 -R26 CAP NAO DOUBLE y 1.315 0.0129 1.315 0.0129 -R26 CAE CAF DOUBLE y 1.410 0.0100 1.410 0.0100 -R26 CAE CAN SINGLE y 1.412 0.0100 1.412 0.0100 -R26 CAS CAR SINGLE n 1.511 0.0100 1.511 0.0100 -R26 CAZ CAS SINGLE y 1.386 0.0100 1.386 0.0100 -R26 CAF CAG SINGLE y 1.361 0.0100 1.361 0.0100 -R26 CAY CAZ DOUBLE y 1.383 0.0100 1.383 0.0100 -R26 NAO CAN SINGLE y 1.375 0.0103 1.375 0.0103 -R26 CAN CAM DOUBLE y 1.410 0.0100 1.410 0.0100 -R26 CAG CAH DOUBLE y 1.403 0.0102 1.403 0.0102 -R26 CAM CAH SINGLE y 1.370 0.0100 1.370 0.0100 -R26 CAH CAI SINGLE n 1.499 0.0200 1.499 0.0200 -R26 CAI FAJ SINGLE n 1.329 0.0183 1.329 0.0183 -R26 CAI FAL SINGLE n 1.329 0.0183 1.329 0.0183 -R26 CAI FAK SINGLE n 1.329 0.0183 1.329 0.0183 -R26 CAU H1 SINGLE n 1.082 0.0130 0.941 0.0168 -R26 CAT H2 SINGLE n 1.082 0.0130 0.943 0.0173 -R26 CAY H3 SINGLE n 1.082 0.0130 0.941 0.0168 -R26 CAZ H4 SINGLE n 1.082 0.0130 0.943 0.0173 -R26 CAR H5 SINGLE n 1.089 0.0100 0.980 0.0114 -R26 CAR H6 SINGLE n 1.089 0.0100 0.980 0.0114 -R26 NAQ H7 SINGLE n 1.016 0.0100 0.877 0.0200 -R26 CAF H9 SINGLE n 1.082 0.0130 0.944 0.0200 -R26 CAG H10 SINGLE n 1.082 0.0130 0.941 0.0105 -R26 CAM H11 SINGLE n 1.082 0.0130 0.942 0.0128 +R26 CAB OBA DOUBLE n 1.251 0.0186 1.251 0.0186 +R26 CAB OAA SINGLE n 1.251 0.0186 1.251 0.0186 +R26 CAC CAB SINGLE n 1.520 0.0100 1.520 0.0100 +R26 CAU CAT SINGLE y 1.372 0.0100 1.372 0.0100 +R26 CAV CAU DOUBLE y 1.386 0.0113 1.386 0.0113 +R26 N37 CAW TRIPLE n 1.143 0.0104 1.143 0.0104 +R26 CAC NAD DOUBLE y 1.310 0.0200 1.310 0.0200 +R26 CAP CAC SINGLE y 1.432 0.0200 1.432 0.0200 +R26 CAW CAV SINGLE n 1.440 0.0107 1.440 0.0107 +R26 CAT CAS DOUBLE y 1.389 0.0100 1.389 0.0100 +R26 NAD CAE SINGLE y 1.372 0.0105 1.372 0.0105 +R26 CAV CAY SINGLE y 1.386 0.0113 1.386 0.0113 +R26 NAQ CAP SINGLE n 1.349 0.0135 1.349 0.0135 +R26 CAR NAQ SINGLE n 1.452 0.0100 1.452 0.0100 +R26 CAP NAO DOUBLE y 1.320 0.0140 1.320 0.0140 +R26 CAE CAF DOUBLE y 1.409 0.0100 1.409 0.0100 +R26 CAE CAN SINGLE y 1.413 0.0100 1.413 0.0100 +R26 CAS CAR SINGLE n 1.511 0.0100 1.511 0.0100 +R26 CAZ CAS SINGLE y 1.389 0.0100 1.389 0.0100 +R26 CAF CAG SINGLE y 1.367 0.0100 1.367 0.0100 +R26 CAY CAZ DOUBLE y 1.382 0.0100 1.382 0.0100 +R26 NAO CAN SINGLE y 1.377 0.0117 1.377 0.0117 +R26 CAN CAM DOUBLE y 1.411 0.0100 1.411 0.0100 +R26 CAG CAH DOUBLE y 1.402 0.0100 1.402 0.0100 +R26 CAM CAH SINGLE y 1.367 0.0100 1.367 0.0100 +R26 CAH CAI SINGLE n 1.484 0.0100 1.484 0.0100 +R26 CAI FAJ SINGLE n 1.323 0.0200 1.323 0.0200 +R26 CAI FAL SINGLE n 1.323 0.0200 1.323 0.0200 +R26 CAI FAK SINGLE n 1.323 0.0200 1.323 0.0200 +R26 CAU H1 SINGLE n 1.085 0.0150 0.943 0.0163 +R26 CAT H2 SINGLE n 1.085 0.0150 0.944 0.0143 +R26 CAY H3 SINGLE n 1.085 0.0150 0.943 0.0163 +R26 CAZ H4 SINGLE n 1.085 0.0150 0.944 0.0143 +R26 CAR H5 SINGLE n 1.092 0.0100 0.982 0.0142 +R26 CAR H6 SINGLE n 1.092 0.0100 0.982 0.0142 +R26 NAQ H7 SINGLE n 1.013 0.0120 0.877 0.0200 +R26 CAF H9 SINGLE n 1.085 0.0150 0.938 0.0176 +R26 CAG H10 SINGLE n 1.085 0.0150 0.945 0.0100 +R26 CAM H11 SINGLE n 1.085 0.0150 0.948 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -114,69 +157,70 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R26 N37 CAW CAV 177.968 1.50 -R26 CAU CAV CAW 119.971 1.50 -R26 CAU CAV CAY 120.058 1.50 -R26 CAW CAV CAY 119.971 1.50 -R26 CAT CAU CAV 119.789 1.50 -R26 CAT CAU H1 119.843 1.50 -R26 CAV CAU H1 120.368 1.50 -R26 CAU CAT CAS 120.926 1.50 -R26 CAU CAT H2 119.551 1.50 -R26 CAS CAT H2 119.523 1.50 -R26 CAV CAY CAZ 119.789 1.50 -R26 CAV CAY H3 120.368 1.50 -R26 CAZ CAY H3 119.843 1.50 -R26 CAS CAZ CAY 120.926 1.50 -R26 CAS CAZ H4 119.523 1.50 -R26 CAY CAZ H4 119.551 1.50 -R26 CAT CAS CAR 120.744 1.50 -R26 CAT CAS CAZ 118.513 1.50 -R26 CAR CAS CAZ 120.744 1.50 -R26 NAQ CAR CAS 113.430 2.05 -R26 NAQ CAR H5 108.865 1.50 -R26 NAQ CAR H6 108.865 1.50 -R26 CAS CAR H5 108.855 1.50 -R26 CAS CAR H6 108.855 1.50 -R26 H5 CAR H6 107.706 1.50 -R26 CAP NAQ CAR 122.065 2.30 -R26 CAP NAQ H7 119.166 1.84 -R26 CAR NAQ H7 118.769 1.50 -R26 CAC CAP NAQ 119.803 2.27 -R26 CAC CAP NAO 120.601 2.12 -R26 NAQ CAP NAO 119.595 1.50 -R26 CAB CAC NAD 117.286 1.72 -R26 CAB CAC CAP 122.112 2.28 -R26 NAD CAC CAP 120.601 2.12 -R26 OBA CAB OAA 125.622 1.50 -R26 OBA CAB CAC 117.189 1.92 -R26 OAA CAB CAC 117.189 1.92 -R26 CAC NAD CAE 118.280 1.50 -R26 NAD CAE CAF 119.505 1.50 -R26 NAD CAE CAN 121.039 1.50 -R26 CAF CAE CAN 119.455 1.50 -R26 CAE CAF CAG 120.227 1.50 -R26 CAE CAF H9 119.784 1.50 -R26 CAG CAF H9 119.990 1.50 -R26 CAF CAG CAH 121.092 1.50 -R26 CAF CAG H10 119.833 1.50 -R26 CAH CAG H10 119.074 3.00 -R26 CAP NAO CAN 117.951 1.50 -R26 CAE CAN NAO 121.527 1.50 -R26 CAE CAN CAM 119.627 1.50 -R26 NAO CAN CAM 118.846 1.50 -R26 CAN CAM CAH 120.741 1.50 -R26 CAN CAM H11 119.772 1.50 -R26 CAH CAM H11 119.487 1.50 -R26 CAG CAH CAM 118.858 1.50 -R26 CAG CAH CAI 119.296 1.50 -R26 CAM CAH CAI 121.846 1.50 -R26 CAH CAI FAJ 112.517 1.50 -R26 CAH CAI FAL 112.517 1.50 -R26 CAH CAI FAK 112.517 1.50 -R26 FAJ CAI FAL 105.974 1.50 -R26 FAJ CAI FAK 105.974 1.50 -R26 FAL CAI FAK 105.974 1.50 +R26 N37 CAW CAV 180.000 3.00 +R26 CAU CAV CAW 119.957 1.50 +R26 CAU CAV CAY 120.087 1.50 +R26 CAW CAV CAY 119.957 1.50 +R26 CAT CAU CAV 119.763 1.50 +R26 CAT CAU H1 119.880 1.50 +R26 CAV CAU H1 120.357 1.50 +R26 CAU CAT CAS 120.913 1.50 +R26 CAU CAT H2 119.557 1.50 +R26 CAS CAT H2 119.530 1.50 +R26 CAV CAY CAZ 119.763 1.50 +R26 CAV CAY H3 120.357 1.50 +R26 CAZ CAY H3 119.880 1.50 +R26 CAS CAZ CAY 120.913 1.50 +R26 CAS CAZ H4 119.530 1.50 +R26 CAY CAZ H4 119.557 1.50 +R26 CAT CAS CAR 120.719 1.82 +R26 CAT CAS CAZ 118.562 1.50 +R26 CAR CAS CAZ 120.719 1.82 +R26 NAQ CAR CAS 113.303 3.00 +R26 NAQ CAR H5 108.973 1.50 +R26 NAQ CAR H6 108.973 1.50 +R26 CAS CAR H5 108.943 1.50 +R26 CAS CAR H6 108.943 1.50 +R26 H5 CAR H6 107.761 1.50 +R26 CAP NAQ CAR 124.321 1.50 +R26 CAP NAQ H7 118.043 3.00 +R26 CAR NAQ H7 117.636 1.80 +R26 CAC CAP NAQ 120.155 3.00 +R26 CAC CAP NAO 120.611 2.65 +R26 NAQ CAP NAO 119.234 1.50 +R26 CAB CAC NAD 118.144 1.50 +R26 CAB CAC CAP 121.244 3.00 +R26 NAD CAC CAP 120.611 2.65 +R26 OBA CAB OAA 125.954 2.17 +R26 OBA CAB CAC 117.023 2.54 +R26 OAA CAB CAC 117.023 2.54 +R26 CAC NAD CAE 118.159 1.50 +R26 NAD CAE CAF 119.577 1.50 +R26 NAD CAE CAN 120.921 1.50 +R26 CAF CAE CAN 119.501 1.50 +R26 CAE CAF CAG 120.395 1.50 +R26 CAE CAF H9 119.774 1.50 +R26 CAG CAF H9 119.832 1.50 +R26 CAF CAG CAH 120.526 1.50 +R26 CAF CAG H10 119.656 1.50 +R26 CAH CAG H10 119.818 3.00 +R26 CAP NAO CAN 118.041 2.05 +R26 CAE CAN NAO 121.656 1.80 +R26 CAE CAN CAM 119.695 1.50 +R26 NAO CAN CAM 118.649 1.50 +R26 CAN CAM CAH 119.360 1.50 +R26 CAN CAM H11 120.205 1.50 +R26 CAH CAM H11 120.435 1.50 +R26 CAG CAH CAM 120.523 1.50 +R26 CAG CAH CAI 118.615 1.50 +R26 CAM CAH CAI 120.861 1.50 +R26 CAH CAI FAJ 112.808 1.50 +R26 CAH CAI FAL 112.808 1.50 +R26 CAH CAI FAK 112.808 1.50 +R26 FAJ CAI FAL 105.767 3.00 +R26 FAJ CAI FAK 105.767 3.00 +R26 FAL CAI FAK 105.767 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -187,29 +231,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R26 const_sp2_sp2_4 CAB CAC CAP NAQ 0.000 5.0 2 -R26 const_60 NAQ CAP NAO CAN 180.000 10.0 2 -R26 sp2_sp2_2 OBA CAB CAC NAD 0.000 5.0 2 -R26 const_sp2_sp2_6 CAB CAC NAD CAE 180.000 5.0 2 -R26 const_sp2_sp2_8 CAF CAE NAD CAC 180.000 5.0 2 -R26 const_17 NAD CAE CAF CAG 180.000 10.0 2 -R26 const_sp2_sp2_9 NAD CAE CAN NAO 0.000 5.0 2 -R26 const_19 CAE CAF CAG CAH 0.000 10.0 2 -R26 const_24 CAF CAG CAH CAI 180.000 10.0 2 -R26 const_13 CAE CAN NAO CAP 0.000 10.0 2 -R26 other_tor_1 N37 CAW CAV CAU 90.000 10.0 1 -R26 const_31 CAH CAM CAN CAE 0.000 10.0 2 -R26 const_29 CAI CAH CAM CAN 180.000 10.0 2 -R26 sp2_sp3_13 CAG CAH CAI FAJ 150.000 10.0 6 -R26 const_36 CAT CAU CAV CAW 180.000 10.0 2 -R26 const_57 CAW CAV CAY CAZ 180.000 10.0 2 -R26 const_39 CAS CAT CAU CAV 0.000 10.0 2 -R26 const_45 CAR CAS CAT CAU 180.000 10.0 2 -R26 const_51 CAV CAY CAZ CAS 0.000 10.0 2 -R26 const_49 CAR CAS CAZ CAY 180.000 10.0 2 -R26 sp2_sp3_8 CAT CAS CAR NAQ -90.000 10.0 6 -R26 sp2_sp3_2 CAP NAQ CAR CAS 120.000 10.0 6 -R26 sp2_sp2_5 CAC CAP NAQ CAR 180.000 5.0 2 +R26 const_0 CAB CAC CAP NAQ 0.000 0.0 1 +R26 const_1 NAQ CAP NAO CAN 180.000 0.0 1 +R26 sp2_sp2_1 OBA CAB CAC NAD 0.000 5.0 2 +R26 const_2 CAB CAC NAD CAE 180.000 0.0 1 +R26 const_3 CAF CAE NAD CAC 180.000 0.0 1 +R26 const_4 NAD CAE CAF CAG 180.000 0.0 1 +R26 const_5 NAD CAE CAN NAO 0.000 0.0 1 +R26 const_6 CAE CAF CAG CAH 0.000 0.0 1 +R26 const_7 CAF CAG CAH CAI 180.000 0.0 1 +R26 const_8 CAE CAN NAO CAP 0.000 0.0 1 +R26 const_9 CAH CAM CAN CAE 0.000 0.0 1 +R26 const_10 CAI CAH CAM CAN 180.000 0.0 1 +R26 sp2_sp3_1 CAG CAH CAI FAJ 150.000 20.0 6 +R26 const_11 CAT CAU CAV CAW 180.000 0.0 1 +R26 const_12 CAW CAV CAY CAZ 180.000 0.0 1 +R26 const_13 CAS CAT CAU CAV 0.000 0.0 1 +R26 const_14 CAR CAS CAT CAU 180.000 0.0 1 +R26 const_15 CAV CAY CAZ CAS 0.000 0.0 1 +R26 const_16 CAR CAS CAZ CAY 180.000 0.0 1 +R26 sp2_sp3_2 CAT CAS CAR NAQ -90.000 20.0 6 +R26 sp2_sp3_3 CAP NAQ CAR CAS 120.000 20.0 6 +R26 sp2_sp2_2 CAC CAP NAQ CAR 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -218,67 +262,100 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -R26 chir_1 CAI FAJ FAL FAK both +R26 chir_1 CAI FAJ FAL FAK both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -R26 plan-1 CAB 0.020 -R26 plan-1 CAC 0.020 -R26 plan-1 CAE 0.020 -R26 plan-1 CAF 0.020 -R26 plan-1 CAG 0.020 -R26 plan-1 CAH 0.020 -R26 plan-1 CAI 0.020 -R26 plan-1 CAM 0.020 -R26 plan-1 CAN 0.020 -R26 plan-1 CAP 0.020 -R26 plan-1 H10 0.020 -R26 plan-1 H11 0.020 -R26 plan-1 H9 0.020 -R26 plan-1 NAD 0.020 -R26 plan-1 NAO 0.020 -R26 plan-1 NAQ 0.020 -R26 plan-2 CAR 0.020 -R26 plan-2 CAS 0.020 -R26 plan-2 CAT 0.020 -R26 plan-2 CAU 0.020 -R26 plan-2 CAV 0.020 -R26 plan-2 CAW 0.020 -R26 plan-2 CAY 0.020 -R26 plan-2 CAZ 0.020 -R26 plan-2 H1 0.020 -R26 plan-2 H2 0.020 -R26 plan-2 H3 0.020 -R26 plan-2 H4 0.020 -R26 plan-3 CAP 0.020 -R26 plan-3 CAR 0.020 -R26 plan-3 H7 0.020 -R26 plan-3 NAQ 0.020 -R26 plan-4 CAB 0.020 -R26 plan-4 CAC 0.020 -R26 plan-4 OAA 0.020 -R26 plan-4 OBA 0.020 +R26 plan-1 CAB 0.020 +R26 plan-1 CAC 0.020 +R26 plan-1 CAE 0.020 +R26 plan-1 CAF 0.020 +R26 plan-1 CAM 0.020 +R26 plan-1 CAN 0.020 +R26 plan-1 CAP 0.020 +R26 plan-1 NAD 0.020 +R26 plan-1 NAO 0.020 +R26 plan-1 NAQ 0.020 +R26 plan-2 CAE 0.020 +R26 plan-2 CAF 0.020 +R26 plan-2 CAG 0.020 +R26 plan-2 CAH 0.020 +R26 plan-2 CAI 0.020 +R26 plan-2 CAM 0.020 +R26 plan-2 CAN 0.020 +R26 plan-2 H10 0.020 +R26 plan-2 H11 0.020 +R26 plan-2 H9 0.020 +R26 plan-2 NAD 0.020 +R26 plan-2 NAO 0.020 +R26 plan-3 CAR 0.020 +R26 plan-3 CAS 0.020 +R26 plan-3 CAT 0.020 +R26 plan-3 CAU 0.020 +R26 plan-3 CAV 0.020 +R26 plan-3 CAW 0.020 +R26 plan-3 CAY 0.020 +R26 plan-3 CAZ 0.020 +R26 plan-3 H1 0.020 +R26 plan-3 H2 0.020 +R26 plan-3 H3 0.020 +R26 plan-3 H4 0.020 +R26 plan-4 CAP 0.020 +R26 plan-4 CAR 0.020 +R26 plan-4 H7 0.020 +R26 plan-4 NAQ 0.020 +R26 plan-5 CAB 0.020 +R26 plan-5 CAC 0.020 +R26 plan-5 OAA 0.020 +R26 plan-5 OBA 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +R26 ring-1 CAP YES +R26 ring-1 CAC YES +R26 ring-1 NAD YES +R26 ring-1 CAE YES +R26 ring-1 NAO YES +R26 ring-1 CAN YES +R26 ring-2 CAE YES +R26 ring-2 CAF YES +R26 ring-2 CAG YES +R26 ring-2 CAN YES +R26 ring-2 CAM YES +R26 ring-2 CAH YES +R26 ring-3 CAV YES +R26 ring-3 CAU YES +R26 ring-3 CAT YES +R26 ring-3 CAY YES +R26 ring-3 CAZ YES +R26 ring-3 CAS YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -R26 SMILES ACDLabs 12.01 FC(F)(F)c1cc2nc(c(nc2cc1)C(=O)O)NCc3ccc(C#N)cc3 -R26 InChI InChI 1.03 InChI=1S/C18H11F3N4O2/c19-18(20,21)12-5-6-13-14(7-12)25-16(15(24-13)17(26)27)23-9-11-3-1-10(8-22)2-4-11/h1-7H,9H2,(H,23,25)(H,26,27) -R26 InChIKey InChI 1.03 RFEBDZANCVHDLP-UHFFFAOYSA-N -R26 SMILES_CANONICAL CACTVS 3.385 OC(=O)c1nc2ccc(cc2nc1NCc3ccc(cc3)C#N)C(F)(F)F -R26 SMILES CACTVS 3.385 OC(=O)c1nc2ccc(cc2nc1NCc3ccc(cc3)C#N)C(F)(F)F -R26 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cc(ccc1CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=O)O)C#N -R26 SMILES "OpenEye OEToolkits" 1.9.2 c1cc(ccc1CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=O)O)C#N +R26 SMILES ACDLabs 12.01 "FC(F)(F)c1cc2nc(c(nc2cc1)C(=O)O)NCc3ccc(C#N)cc3" +R26 InChI InChI 1.03 "InChI=1S/C18H11F3N4O2/c19-18(20,21)12-5-6-13-14(7-12)25-16(15(24-13)17(26)27)23-9-11-3-1-10(8-22)2-4-11/h1-7H,9H2,(H,23,25)(H,26,27)" +R26 InChIKey InChI 1.03 RFEBDZANCVHDLP-UHFFFAOYSA-N +R26 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1nc2ccc(cc2nc1NCc3ccc(cc3)C#N)C(F)(F)F" +R26 SMILES CACTVS 3.385 "OC(=O)c1nc2ccc(cc2nc1NCc3ccc(cc3)C#N)C(F)(F)F" +R26 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=O)O)C#N" +R26 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=O)O)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -R26 acedrg 243 "dictionary generator" -R26 acedrg_database 11 "data source" -R26 rdkit 2017.03.2 "Chemoinformatics tool" -R26 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R26 acedrg 326 "dictionary generator" +R26 acedrg_database 12 "data source" +R26 rdkit 2023.03.3 "Chemoinformatics tool" +R26 servalcat 0.4.120 'optimization tool' diff --git a/r/R2A.cif b/r/R2A.cif index f3556e12f..e56f263a8 100644 --- a/r/R2A.cif +++ b/r/R2A.cif @@ -13,217 +13,317 @@ data_comp_R2A loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R2A C10 C CR5 0 6.756 21.263 -28.818 -R2A C13 C C 0 4.216 23.081 -30.149 -R2A C17 C CR16 0 7.125 21.496 -32.467 -R2A C20 C CR16 0 9.524 21.211 -32.426 -R2A C21 C CR16 0 9.549 21.101 -31.031 -R2A C22 C CR56 0 8.324 21.197 -30.395 -R2A C24 C CR16 0 5.327 20.000 -24.188 -R2A C26 C CH2 0 4.849 18.370 -19.540 -R2A C02 C C 0 4.980 18.934 -21.940 -R2A C03 C CR6 0 4.596 19.931 -23.001 -R2A C04 C CR16 0 3.487 20.759 -22.830 -R2A C05 C CR16 0 3.131 21.666 -23.814 -R2A C06 C CR16 0 3.861 21.744 -24.986 -R2A C07 C CR6 0 4.975 20.915 -25.186 -R2A C08 C CSP 0 5.726 20.988 -26.418 -R2A C09 C CSP 0 6.217 21.220 -27.497 -R2A C11 C CR5 0 6.107 21.430 -30.051 -R2A C12 C CH2 0 4.639 21.621 -30.288 -R2A C16 C CR56 0 7.120 21.389 -31.068 -R2A C18 C CR6 0 8.333 21.406 -33.150 -R2A C19 C CH3 0 8.375 21.516 -34.654 -R2A C27 C CH2 0 5.961 18.454 -18.517 -R2A C29 C CH2 0 7.046 19.932 -16.893 -R2A C30 C CH2 0 6.674 21.015 -15.905 -R2A C32 C C 0 5.010 21.384 -14.137 -R2A C33 C CR6 0 3.664 21.006 -13.581 -R2A C34 C CR16 0 3.547 20.194 -12.454 -R2A C35 C CR6 0 2.282 19.855 -11.953 -R2A C36 C CSP 0 2.143 19.016 -10.788 -R2A C37 C CSP 0 1.941 18.107 -9.999 -R2A C38 C CR5 0 1.583 17.273 -8.898 -R2A C39 C CR5 0 0.438 17.287 -8.083 -R2A C40 C CH2 0 -0.729 18.223 -8.164 -R2A C41 C C 0 -1.912 17.612 -8.908 -R2A C44 C CR56 0 0.588 16.221 -7.131 -R2A C45 C CR16 0 -0.183 15.721 -6.072 -R2A C46 C CR6 0 0.291 14.638 -5.339 -R2A C47 C CH3 0 -0.513 14.075 -4.194 -R2A C48 C CR16 0 1.531 14.067 -5.675 -R2A C49 C CR16 0 2.322 14.545 -6.726 -R2A C50 C CR56 0 1.810 15.623 -7.426 -R2A C52 C CR16 0 1.140 20.347 -12.602 -R2A C53 C CR16 0 1.261 21.152 -13.719 -R2A C54 C CR16 0 2.514 21.482 -14.209 -R2A C56 C CH2 0 6.373 20.737 -19.103 -R2A C57 C CH2 0 5.292 20.687 -20.163 -R2A N25 N NR6 0 5.074 19.314 -20.643 -R2A N28 N NT 0 6.070 19.823 -17.986 -R2A N31 N NH1 0 5.443 20.690 -15.195 -R2A O01 O O 0 5.101 17.761 -22.287 -R2A O14 O O 0 4.229 23.780 -31.179 -R2A O15 O OC -1 3.886 23.474 -29.014 -R2A O23 O O2 0 8.116 21.117 -29.031 -R2A O42 O O 0 -1.764 17.379 -10.121 -R2A O43 O OC -1 -2.945 17.389 -8.252 -R2A O51 O O2 0 2.421 16.249 -8.495 -R2A O55 O O 0 5.650 22.315 -13.646 -R2A H171 H H 0 6.319 21.626 -32.940 -R2A H201 H H 0 10.331 21.152 -32.896 -R2A H211 H H 0 10.354 20.970 -30.551 -R2A H241 H H 0 6.077 19.431 -24.316 -R2A H261 H H 0 4.793 17.455 -19.878 -R2A H262 H H 0 3.998 18.582 -19.107 -R2A H041 H H 0 2.986 20.717 -22.032 -R2A H051 H H 0 2.383 22.232 -23.683 -R2A H061 H H 0 3.611 22.360 -25.652 -R2A H121 H H 0 4.409 21.308 -31.192 -R2A H122 H H 0 4.130 21.080 -29.642 -R2A H193 H H 0 9.119 20.994 -34.997 -R2A H192 H H 0 8.489 22.447 -34.910 -R2A H191 H H 0 7.543 21.178 -35.027 -R2A H271 H H 0 5.775 17.830 -17.787 -R2A H272 H H 0 6.808 18.195 -18.932 -R2A H291 H H 0 7.104 19.081 -16.417 -R2A H292 H H 0 7.930 20.128 -17.263 -R2A H302 H H 0 6.559 21.863 -16.379 -R2A H301 H H 0 7.401 21.127 -15.260 -R2A H341 H H 0 4.327 19.867 -12.023 -R2A H402 H H 0 -0.456 19.046 -8.624 -R2A H401 H H 0 -1.016 18.466 -7.257 -R2A H451 H H 0 -1.014 16.114 -5.857 -R2A H473 H H 0 -1.053 14.778 -3.798 -R2A H471 H H 0 0.088 13.713 -3.522 -R2A H472 H H 0 -1.094 13.368 -4.521 -R2A H481 H H 0 1.840 13.339 -5.175 -R2A H491 H H 0 3.155 14.155 -6.946 -R2A H521 H H 0 0.284 20.127 -12.275 -R2A H531 H H 0 0.486 21.479 -14.151 -R2A H541 H H 0 2.588 22.031 -14.971 -R2A H562 H H 0 6.452 21.650 -18.762 -R2A H561 H H 0 7.231 20.487 -19.503 -R2A H571 H H 0 5.554 21.265 -20.905 -R2A H572 H H 0 4.457 21.034 -19.790 -R2A H311 H H 0 4.974 20.006 -15.477 +R2A C10 C1 C CR5 0 6.471 20.078 -28.035 +R2A C13 C2 C C 0 3.597 21.482 -29.298 +R2A C17 C3 C CR16 0 6.509 19.866 -31.677 +R2A C20 C4 C CR16 0 8.903 19.774 -31.839 +R2A C21 C5 C CR16 0 9.061 19.848 -30.463 +R2A C22 C6 C CR56 0 7.899 19.931 -29.725 +R2A C24 C7 C CR16 0 5.837 20.069 -23.115 +R2A C26 C8 C CH2 0 6.152 19.708 -18.180 +R2A C02 C9 C C 0 6.173 19.859 -20.643 +R2A C03 C10 C CR6 0 5.315 20.229 -21.833 +R2A C04 C11 C CR16 0 3.967 20.562 -21.712 +R2A C05 C12 C CR16 0 3.203 20.852 -22.827 +R2A C06 C13 C CR16 0 3.746 20.751 -24.091 +R2A C07 C14 C CR6 0 5.076 20.367 -24.247 +R2A C08 C15 C CSP 0 5.645 20.258 -25.560 +R2A C09 C16 C CSP 0 6.057 20.171 -26.682 +R2A C11 C17 C CR5 0 5.708 20.037 -29.192 +R2A C12 C18 C CH2 0 4.216 20.082 -29.298 +R2A C16 C19 C CR56 0 6.628 19.942 -30.290 +R2A C18 C20 C CR6 0 7.650 19.784 -32.458 +R2A C19 C21 C CH3 0 7.548 19.699 -33.964 +R2A C27 C22 C CH2 0 7.183 20.351 -17.275 +R2A C29 C23 C CH2 0 7.742 22.438 -16.020 +R2A C30 C24 C CH2 0 7.022 23.395 -15.075 +R2A C32 C25 C C 0 5.371 22.080 -13.766 +R2A C33 C26 C CR6 0 3.916 21.875 -13.398 +R2A C34 C27 C CR16 0 3.578 20.707 -12.715 +R2A C35 C28 C CR6 0 2.257 20.440 -12.354 +R2A C36 C29 C CSP 0 1.929 19.239 -11.640 +R2A C37 C30 C CSP 0 1.624 18.236 -11.061 +R2A C38 C31 C CR5 0 1.228 17.046 -10.399 +R2A C39 C32 C CR5 0 0.054 16.737 -9.727 +R2A C40 C33 C CH2 0 -1.135 17.621 -9.517 +R2A C41 C34 C C 0 -2.169 17.615 -10.646 +R2A C44 C35 C CR56 0 0.193 15.387 -9.259 +R2A C45 C36 C CR16 0 -0.607 14.504 -8.535 +R2A C46 C37 C CR6 0 -0.138 13.232 -8.251 +R2A C47 C38 C CH3 0 -0.986 12.254 -7.471 +R2A C48 C39 C CR16 0 1.130 12.855 -8.702 +R2A C49 C40 C CR16 0 1.954 13.704 -9.423 +R2A C50 C41 C CR56 0 1.447 14.961 -9.681 +R2A C52 C42 C CR16 0 1.256 21.346 -12.702 +R2A C53 C43 C CR16 0 1.580 22.496 -13.392 +R2A C54 C44 C CR16 0 2.890 22.751 -13.751 +R2A C56 C45 C CH2 0 6.683 22.548 -18.289 +R2A C57 C46 C CH2 0 5.672 21.884 -19.207 +R2A N25 N1 N NH0 0 6.025 20.470 -19.438 +R2A N28 N2 N N30 0 6.844 21.787 -17.000 +R2A N31 N3 N NH1 0 5.672 22.942 -14.757 +R2A O01 O1 O O 0 7.003 18.960 -20.809 +R2A O14 O2 O O 0 3.351 22.011 -30.407 +R2A O15 O3 O OC -1 3.371 22.020 -28.189 +R2A O23 O4 O O 0 7.827 20.013 -28.354 +R2A O42 O5 O O 0 -2.068 18.495 -11.533 +R2A O43 O6 O OC -1 -3.057 16.732 -10.620 +R2A O51 O7 O O 0 2.093 15.954 -10.378 +R2A O55 O8 O O 0 6.257 21.513 -13.115 +R2A H171 H171 H H 0 5.656 19.873 -32.080 +R2A H201 H201 H H 0 9.669 19.717 -32.377 +R2A H211 H211 H H 0 9.914 19.843 -30.056 +R2A H241 H241 H H 0 6.746 19.826 -23.222 +R2A H261 H261 H H 0 6.418 18.784 -18.367 +R2A H262 H262 H H 0 5.285 19.683 -17.720 +R2A H041 H041 H H 0 3.581 20.643 -20.858 +R2A H051 H051 H H 0 2.298 21.114 -22.722 +R2A H061 H061 H H 0 3.217 20.942 -24.848 +R2A H121 H121 H H 0 3.829 19.578 -28.550 +R2A H122 H122 H H 0 3.941 19.627 -30.124 +R2A H193 H193 H H 0 8.329 20.111 -34.371 +R2A H192 H192 H H 0 6.749 20.162 -34.267 +R2A H191 H191 H H 0 7.500 18.766 -34.233 +R2A H271 H271 H H 0 8.070 20.293 -17.698 +R2A H272 H272 H H 0 7.218 19.851 -16.428 +R2A H291 H291 H H 0 8.448 22.930 -16.494 +R2A H292 H292 H H 0 8.195 21.755 -15.480 +R2A H302 H302 H H 0 6.972 24.279 -15.493 +R2A H301 H301 H H 0 7.540 23.486 -14.250 +R2A H341 H341 H H 0 4.254 20.089 -12.478 +R2A H402 H402 H H 0 -0.827 18.545 -9.391 +R2A H401 H401 H H 0 -1.588 17.353 -8.688 +R2A H451 H451 H H 0 -1.461 14.773 -8.240 +R2A H473 H473 H H 0 -1.566 12.737 -6.857 +R2A H471 H471 H H 0 -0.414 11.654 -6.962 +R2A H472 H472 H H 0 -1.531 11.735 -8.085 +R2A H481 H481 H H 0 1.437 11.991 -8.505 +R2A H491 H491 H H 0 2.810 13.438 -9.722 +R2A H521 H521 H H 0 0.360 21.174 -12.465 +R2A H531 H531 H H 0 0.899 23.112 -13.627 +R2A H541 H541 H H 0 3.090 23.547 -14.211 +R2A H562 H562 H H 0 6.382 23.464 -18.095 +R2A H561 H561 H H 0 7.550 22.606 -18.750 +R2A H571 H571 H H 0 4.777 21.943 -18.808 +R2A H572 H572 H H 0 5.655 22.365 -20.060 +R2A H311 H311 H H 0 5.043 23.218 -15.281 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R2A C10 C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CC){2|C<3>} +R2A C13 C(CC[5a]HH)(O)2 +R2A C17 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +R2A C20 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|O<2>} +R2A C21 C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|C<4>,3|C<3>} +R2A C22 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>,2|H<1>} +R2A C24 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +R2A C26 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +R2A C02 C(C[6a]C[6a]2)(N[6]C[6]2)(O) +R2A C03 C[6a](C[6a]C[6a]H)2(CN[6]O){1|C<2>,1|C<3>,1|H<1>} +R2A C04 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +R2A C05 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|C<3>} +R2A C06 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +R2A C07 C[6a](C[6a]C[6a]H)2(CC){1|H<1>,2|C<3>} +R2A C08 C(C[6a]C[6a]2)(CC[5a]) +R2A C09 C(C[5a]C[5a]O[5a])(CC[6a]) +R2A C11 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCHH){1|H<1>,2|C<3>} +R2A C12 C(C[5a]C[5a,6a]C[5a])(COO)(H)2 +R2A C16 C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|C<4>,1|H<1>} +R2A C18 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CH3){1|H<1>,2|C<3>} +R2A C19 C(C[6a]C[6a]2)(H)3 +R2A C27 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +R2A C29 C(N[6]C[6]2)(CHHN)(H)2 +R2A C30 C(CN[6]HH)(NCH)(H)2 +R2A C32 C(C[6a]C[6a]2)(NCH)(O) +R2A C33 C[6a](C[6a]C[6a]H)2(CNO){1|C<2>,1|C<3>,1|H<1>} +R2A C34 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +R2A C35 C[6a](C[6a]C[6a]H)2(CC){1|H<1>,2|C<3>} +R2A C36 C(C[6a]C[6a]2)(CC[5a]) +R2A C37 C(C[5a]C[5a]O[5a])(CC[6a]) +R2A C38 C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CC){2|C<3>} +R2A C39 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCHH){1|H<1>,2|C<3>} +R2A C40 C(C[5a]C[5a,6a]C[5a])(COO)(H)2 +R2A C41 C(CC[5a]HH)(O)2 +R2A C44 C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|C<4>,1|H<1>} +R2A C45 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +R2A C46 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CH3){1|H<1>,2|C<3>} +R2A C47 C(C[6a]C[6a]2)(H)3 +R2A C48 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|O<2>} +R2A C49 C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|C<4>,3|C<3>} +R2A C50 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>,2|H<1>} +R2A C52 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +R2A C53 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|C<3>} +R2A C54 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +R2A C56 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +R2A C57 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +R2A N25 N[6](C[6]C[6]HH)2(CC[6a]O){1|N<3>,4|H<1>} +R2A N28 N[6](C[6]C[6]HH)2(CCHH){1|N<3>,4|H<1>} +R2A N31 N(CC[6a]O)(CCHH)(H) +R2A O01 O(CC[6a]N[6]) +R2A O14 O(CCO) +R2A O15 O(CCO) +R2A O23 O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>} +R2A O42 O(CCO) +R2A O43 O(CCO) +R2A O51 O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>} +R2A O55 O(CC[6a]N) +R2A H171 H(C[6a]C[5a,6a]C[6a]) +R2A H201 H(C[6a]C[6a]2) +R2A H211 H(C[6a]C[5a,6a]C[6a]) +R2A H241 H(C[6a]C[6a]2) +R2A H261 H(C[6]C[6]N[6]H) +R2A H262 H(C[6]C[6]N[6]H) +R2A H041 H(C[6a]C[6a]2) +R2A H051 H(C[6a]C[6a]2) +R2A H061 H(C[6a]C[6a]2) +R2A H121 H(CC[5a]CH) +R2A H122 H(CC[5a]CH) +R2A H193 H(CC[6a]HH) +R2A H192 H(CC[6a]HH) +R2A H191 H(CC[6a]HH) +R2A H271 H(C[6]C[6]N[6]H) +R2A H272 H(C[6]C[6]N[6]H) +R2A H291 H(CN[6]CH) +R2A H292 H(CN[6]CH) +R2A H302 H(CCHN) +R2A H301 H(CCHN) +R2A H341 H(C[6a]C[6a]2) +R2A H402 H(CC[5a]CH) +R2A H401 H(CC[5a]CH) +R2A H451 H(C[6a]C[5a,6a]C[6a]) +R2A H473 H(CC[6a]HH) +R2A H471 H(CC[6a]HH) +R2A H472 H(CC[6a]HH) +R2A H481 H(C[6a]C[6a]2) +R2A H491 H(C[6a]C[5a,6a]C[6a]) +R2A H521 H(C[6a]C[6a]2) +R2A H531 H(C[6a]C[6a]2) +R2A H541 H(C[6a]C[6a]2) +R2A H562 H(C[6]C[6]N[6]H) +R2A H561 H(C[6]C[6]N[6]H) +R2A H571 H(C[6]C[6]N[6]H) +R2A H572 H(C[6]C[6]N[6]H) +R2A H311 H(NCC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R2A C18 C19 SINGLE n 1.508 0.0100 1.508 0.0100 -R2A C17 C18 DOUBLE y 1.386 0.0100 1.386 0.0100 -R2A C20 C18 SINGLE y 1.388 0.0200 1.388 0.0200 -R2A C17 C16 SINGLE y 1.398 0.0105 1.398 0.0105 -R2A C20 C21 DOUBLE y 1.386 0.0171 1.386 0.0171 -R2A C11 C16 SINGLE y 1.439 0.0100 1.439 0.0100 -R2A C22 C16 DOUBLE y 1.392 0.0100 1.392 0.0100 -R2A C11 C12 SINGLE n 1.498 0.0100 1.498 0.0100 -R2A C13 C12 SINGLE n 1.525 0.0126 1.525 0.0126 -R2A C13 O14 DOUBLE n 1.244 0.0200 1.244 0.0200 -R2A C21 C22 SINGLE y 1.380 0.0100 1.380 0.0100 -R2A C10 C11 DOUBLE y 1.404 0.0200 1.404 0.0200 -R2A C13 O15 SINGLE n 1.244 0.0200 1.244 0.0200 -R2A C22 O23 SINGLE y 1.378 0.0100 1.378 0.0100 -R2A C10 O23 SINGLE y 1.373 0.0171 1.373 0.0171 -R2A C10 C09 SINGLE n 1.425 0.0114 1.425 0.0114 -R2A C08 C09 TRIPLE n 1.196 0.0144 1.196 0.0144 -R2A C07 C08 SINGLE n 1.440 0.0103 1.440 0.0103 -R2A C06 C07 SINGLE y 1.398 0.0100 1.398 0.0100 -R2A C24 C07 DOUBLE y 1.385 0.0196 1.385 0.0196 -R2A C05 C06 DOUBLE y 1.377 0.0100 1.377 0.0100 -R2A C24 C03 SINGLE y 1.388 0.0100 1.388 0.0100 -R2A C04 C05 SINGLE y 1.381 0.0104 1.381 0.0104 -R2A C03 C04 DOUBLE y 1.388 0.0100 1.388 0.0100 -R2A C02 C03 SINGLE n 1.502 0.0100 1.502 0.0100 -R2A C02 O01 DOUBLE n 1.228 0.0115 1.228 0.0115 -R2A C02 N25 SINGLE n 1.344 0.0100 1.344 0.0100 -R2A C57 N25 SINGLE n 1.462 0.0100 1.462 0.0100 -R2A C26 N25 SINGLE n 1.462 0.0100 1.462 0.0100 -R2A C56 C57 SINGLE n 1.512 0.0100 1.512 0.0100 -R2A C26 C27 SINGLE n 1.512 0.0100 1.512 0.0100 -R2A C56 N28 SINGLE n 1.469 0.0137 1.469 0.0137 -R2A C27 N28 SINGLE n 1.469 0.0137 1.469 0.0137 -R2A C29 N28 SINGLE n 1.466 0.0100 1.466 0.0100 -R2A C29 C30 SINGLE n 1.511 0.0100 1.511 0.0100 -R2A C30 N31 SINGLE n 1.454 0.0100 1.454 0.0100 -R2A C32 N31 SINGLE n 1.333 0.0111 1.333 0.0111 -R2A C32 O55 DOUBLE n 1.230 0.0114 1.230 0.0114 -R2A C32 C33 SINGLE n 1.502 0.0100 1.502 0.0100 -R2A C33 C54 SINGLE y 1.389 0.0100 1.389 0.0100 -R2A C53 C54 DOUBLE y 1.381 0.0104 1.381 0.0104 -R2A C33 C34 DOUBLE y 1.388 0.0100 1.388 0.0100 -R2A C52 C53 SINGLE y 1.377 0.0100 1.377 0.0100 -R2A C34 C35 SINGLE y 1.385 0.0196 1.385 0.0196 -R2A C35 C52 DOUBLE y 1.398 0.0100 1.398 0.0100 -R2A C35 C36 SINGLE n 1.440 0.0103 1.440 0.0103 -R2A C36 C37 TRIPLE n 1.196 0.0144 1.196 0.0144 -R2A C37 C38 SINGLE n 1.425 0.0114 1.425 0.0114 -R2A C38 O51 SINGLE y 1.373 0.0171 1.373 0.0171 -R2A C50 O51 SINGLE y 1.378 0.0100 1.378 0.0100 -R2A C38 C39 DOUBLE y 1.404 0.0200 1.404 0.0200 -R2A C41 O42 DOUBLE n 1.244 0.0200 1.244 0.0200 -R2A C49 C50 SINGLE y 1.380 0.0100 1.380 0.0100 -R2A C44 C50 DOUBLE y 1.392 0.0100 1.392 0.0100 -R2A C39 C40 SINGLE n 1.498 0.0100 1.498 0.0100 -R2A C39 C44 SINGLE y 1.439 0.0100 1.439 0.0100 -R2A C48 C49 DOUBLE y 1.386 0.0171 1.386 0.0171 -R2A C40 C41 SINGLE n 1.525 0.0126 1.525 0.0126 -R2A C41 O43 SINGLE n 1.244 0.0200 1.244 0.0200 -R2A C44 C45 SINGLE y 1.398 0.0105 1.398 0.0105 -R2A C46 C48 SINGLE y 1.388 0.0200 1.388 0.0200 -R2A C45 C46 DOUBLE y 1.386 0.0100 1.386 0.0100 -R2A C46 C47 SINGLE n 1.508 0.0100 1.508 0.0100 -R2A C17 H171 SINGLE n 1.082 0.0130 0.944 0.0100 -R2A C20 H201 SINGLE n 1.082 0.0130 0.935 0.0103 -R2A C21 H211 SINGLE n 1.082 0.0130 0.946 0.0100 -R2A C24 H241 SINGLE n 1.082 0.0130 0.948 0.0147 -R2A C26 H261 SINGLE n 1.089 0.0100 0.978 0.0161 -R2A C26 H262 SINGLE n 1.089 0.0100 0.978 0.0161 -R2A C04 H041 SINGLE n 1.082 0.0130 0.941 0.0168 -R2A C05 H051 SINGLE n 1.082 0.0130 0.945 0.0124 -R2A C06 H061 SINGLE n 1.082 0.0130 0.941 0.0168 -R2A C12 H121 SINGLE n 1.089 0.0100 0.982 0.0200 -R2A C12 H122 SINGLE n 1.089 0.0100 0.982 0.0200 -R2A C19 H193 SINGLE n 1.089 0.0100 0.971 0.0135 -R2A C19 H192 SINGLE n 1.089 0.0100 0.971 0.0135 -R2A C19 H191 SINGLE n 1.089 0.0100 0.971 0.0135 -R2A C27 H271 SINGLE n 1.089 0.0100 0.978 0.0109 -R2A C27 H272 SINGLE n 1.089 0.0100 0.978 0.0109 -R2A C29 H291 SINGLE n 1.089 0.0100 0.977 0.0152 -R2A C29 H292 SINGLE n 1.089 0.0100 0.977 0.0152 -R2A C30 H302 SINGLE n 1.089 0.0100 0.978 0.0100 -R2A C30 H301 SINGLE n 1.089 0.0100 0.978 0.0100 -R2A C34 H341 SINGLE n 1.082 0.0130 0.948 0.0147 -R2A C40 H402 SINGLE n 1.089 0.0100 0.982 0.0200 -R2A C40 H401 SINGLE n 1.089 0.0100 0.982 0.0200 -R2A C45 H451 SINGLE n 1.082 0.0130 0.944 0.0100 -R2A C47 H473 SINGLE n 1.089 0.0100 0.971 0.0135 -R2A C47 H471 SINGLE n 1.089 0.0100 0.971 0.0135 -R2A C47 H472 SINGLE n 1.089 0.0100 0.971 0.0135 -R2A C48 H481 SINGLE n 1.082 0.0130 0.935 0.0103 -R2A C49 H491 SINGLE n 1.082 0.0130 0.946 0.0100 -R2A C52 H521 SINGLE n 1.082 0.0130 0.941 0.0168 -R2A C53 H531 SINGLE n 1.082 0.0130 0.945 0.0124 -R2A C54 H541 SINGLE n 1.082 0.0130 0.941 0.0168 -R2A C56 H562 SINGLE n 1.089 0.0100 0.978 0.0109 -R2A C56 H561 SINGLE n 1.089 0.0100 0.978 0.0109 -R2A C57 H571 SINGLE n 1.089 0.0100 0.978 0.0161 -R2A C57 H572 SINGLE n 1.089 0.0100 0.978 0.0161 -R2A N31 H311 SINGLE n 1.016 0.0100 0.873 0.0200 +R2A C18 C19 SINGLE n 1.509 0.0100 1.509 0.0100 +R2A C17 C18 DOUBLE y 1.384 0.0100 1.384 0.0100 +R2A C20 C18 SINGLE y 1.393 0.0157 1.393 0.0157 +R2A C17 C16 SINGLE y 1.395 0.0100 1.395 0.0100 +R2A C20 C21 DOUBLE y 1.385 0.0151 1.385 0.0151 +R2A C11 C16 SINGLE y 1.438 0.0108 1.438 0.0108 +R2A C22 C16 DOUBLE y 1.393 0.0100 1.393 0.0100 +R2A C11 C12 SINGLE n 1.497 0.0100 1.497 0.0100 +R2A C13 C12 SINGLE n 1.531 0.0149 1.531 0.0149 +R2A C13 O14 DOUBLE n 1.253 0.0138 1.253 0.0138 +R2A C21 C22 SINGLE y 1.380 0.0100 1.380 0.0100 +R2A C10 C11 DOUBLE y 1.385 0.0200 1.385 0.0200 +R2A C13 O15 SINGLE n 1.253 0.0138 1.253 0.0138 +R2A C22 O23 SINGLE y 1.374 0.0100 1.374 0.0100 +R2A C10 O23 SINGLE y 1.391 0.0106 1.391 0.0106 +R2A C10 C09 SINGLE n 1.418 0.0100 1.418 0.0100 +R2A C08 C09 TRIPLE n 1.198 0.0106 1.198 0.0106 +R2A C07 C08 SINGLE n 1.435 0.0100 1.435 0.0100 +R2A C06 C07 SINGLE y 1.396 0.0100 1.396 0.0100 +R2A C24 C07 DOUBLE y 1.396 0.0100 1.396 0.0100 +R2A C05 C06 DOUBLE y 1.382 0.0121 1.382 0.0121 +R2A C24 C03 SINGLE y 1.389 0.0100 1.389 0.0100 +R2A C04 C05 SINGLE y 1.382 0.0111 1.382 0.0111 +R2A C03 C04 DOUBLE y 1.388 0.0100 1.388 0.0100 +R2A C02 C03 SINGLE n 1.501 0.0103 1.501 0.0103 +R2A C02 O01 DOUBLE n 1.231 0.0100 1.231 0.0100 +R2A C02 N25 SINGLE n 1.344 0.0100 1.344 0.0100 +R2A C57 N25 SINGLE n 1.464 0.0100 1.464 0.0100 +R2A C26 N25 SINGLE n 1.464 0.0100 1.464 0.0100 +R2A C56 C57 SINGLE n 1.514 0.0100 1.514 0.0100 +R2A C26 C27 SINGLE n 1.512 0.0100 1.512 0.0100 +R2A C56 N28 SINGLE n 1.453 0.0200 1.453 0.0200 +R2A C27 N28 SINGLE n 1.453 0.0200 1.453 0.0200 +R2A C29 N28 SINGLE n 1.466 0.0100 1.466 0.0100 +R2A C29 C30 SINGLE n 1.517 0.0143 1.517 0.0143 +R2A C30 N31 SINGLE n 1.454 0.0100 1.454 0.0100 +R2A C32 N31 SINGLE n 1.337 0.0100 1.337 0.0100 +R2A C32 O55 DOUBLE n 1.230 0.0143 1.230 0.0143 +R2A C32 C33 SINGLE n 1.501 0.0108 1.501 0.0108 +R2A C33 C54 SINGLE y 1.389 0.0100 1.389 0.0100 +R2A C53 C54 DOUBLE y 1.382 0.0111 1.382 0.0111 +R2A C33 C34 DOUBLE y 1.390 0.0100 1.390 0.0100 +R2A C52 C53 SINGLE y 1.382 0.0121 1.382 0.0121 +R2A C34 C35 SINGLE y 1.396 0.0100 1.396 0.0100 +R2A C35 C52 DOUBLE y 1.396 0.0100 1.396 0.0100 +R2A C35 C36 SINGLE n 1.435 0.0100 1.435 0.0100 +R2A C36 C37 TRIPLE n 1.198 0.0106 1.198 0.0106 +R2A C37 C38 SINGLE n 1.418 0.0100 1.418 0.0100 +R2A C38 O51 SINGLE y 1.391 0.0106 1.391 0.0106 +R2A C50 O51 SINGLE y 1.374 0.0100 1.374 0.0100 +R2A C38 C39 DOUBLE y 1.385 0.0200 1.385 0.0200 +R2A C41 O42 DOUBLE n 1.253 0.0138 1.253 0.0138 +R2A C49 C50 SINGLE y 1.380 0.0100 1.380 0.0100 +R2A C44 C50 DOUBLE y 1.393 0.0100 1.393 0.0100 +R2A C39 C40 SINGLE n 1.497 0.0100 1.497 0.0100 +R2A C39 C44 SINGLE y 1.438 0.0108 1.438 0.0108 +R2A C48 C49 DOUBLE y 1.385 0.0151 1.385 0.0151 +R2A C40 C41 SINGLE n 1.531 0.0149 1.531 0.0149 +R2A C41 O43 SINGLE n 1.253 0.0138 1.253 0.0138 +R2A C44 C45 SINGLE y 1.395 0.0100 1.395 0.0100 +R2A C46 C48 SINGLE y 1.393 0.0157 1.393 0.0157 +R2A C45 C46 DOUBLE y 1.384 0.0100 1.384 0.0100 +R2A C46 C47 SINGLE n 1.509 0.0100 1.509 0.0100 +R2A C17 H171 SINGLE n 1.085 0.0150 0.943 0.0100 +R2A C20 H201 SINGLE n 1.085 0.0150 0.938 0.0104 +R2A C21 H211 SINGLE n 1.085 0.0150 0.945 0.0109 +R2A C24 H241 SINGLE n 1.085 0.0150 0.947 0.0149 +R2A C26 H261 SINGLE n 1.092 0.0100 0.980 0.0181 +R2A C26 H262 SINGLE n 1.092 0.0100 0.980 0.0181 +R2A C04 H041 SINGLE n 1.085 0.0150 0.942 0.0169 +R2A C05 H051 SINGLE n 1.085 0.0150 0.948 0.0134 +R2A C06 H061 SINGLE n 1.085 0.0150 0.943 0.0163 +R2A C12 H121 SINGLE n 1.092 0.0100 0.982 0.0200 +R2A C12 H122 SINGLE n 1.092 0.0100 0.982 0.0200 +R2A C19 H193 SINGLE n 1.092 0.0100 0.972 0.0144 +R2A C19 H192 SINGLE n 1.092 0.0100 0.972 0.0144 +R2A C19 H191 SINGLE n 1.092 0.0100 0.972 0.0144 +R2A C27 H271 SINGLE n 1.092 0.0100 0.983 0.0115 +R2A C27 H272 SINGLE n 1.092 0.0100 0.983 0.0115 +R2A C29 H291 SINGLE n 1.092 0.0100 0.981 0.0117 +R2A C29 H292 SINGLE n 1.092 0.0100 0.981 0.0117 +R2A C30 H302 SINGLE n 1.092 0.0100 0.979 0.0175 +R2A C30 H301 SINGLE n 1.092 0.0100 0.979 0.0175 +R2A C34 H341 SINGLE n 1.085 0.0150 0.947 0.0149 +R2A C40 H402 SINGLE n 1.092 0.0100 0.982 0.0200 +R2A C40 H401 SINGLE n 1.092 0.0100 0.982 0.0200 +R2A C45 H451 SINGLE n 1.085 0.0150 0.943 0.0100 +R2A C47 H473 SINGLE n 1.092 0.0100 0.972 0.0144 +R2A C47 H471 SINGLE n 1.092 0.0100 0.972 0.0144 +R2A C47 H472 SINGLE n 1.092 0.0100 0.972 0.0144 +R2A C48 H481 SINGLE n 1.085 0.0150 0.938 0.0104 +R2A C49 H491 SINGLE n 1.085 0.0150 0.945 0.0109 +R2A C52 H521 SINGLE n 1.085 0.0150 0.943 0.0163 +R2A C53 H531 SINGLE n 1.085 0.0150 0.948 0.0134 +R2A C54 H541 SINGLE n 1.085 0.0150 0.942 0.0169 +R2A C56 H562 SINGLE n 1.092 0.0100 0.983 0.0115 +R2A C56 H561 SINGLE n 1.092 0.0100 0.983 0.0115 +R2A C57 H571 SINGLE n 1.092 0.0100 0.980 0.0181 +R2A C57 H572 SINGLE n 1.092 0.0100 0.980 0.0181 +R2A N31 H311 SINGLE n 1.013 0.0120 0.868 0.0200 loop_ _chem_comp_angle.comp_id @@ -232,177 +332,177 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R2A C11 C10 O23 108.687 1.50 -R2A C11 C10 C09 131.171 2.48 -R2A O23 C10 C09 120.142 1.50 -R2A C12 C13 O14 117.315 1.72 -R2A C12 C13 O15 117.315 1.72 -R2A O14 C13 O15 125.371 1.75 -R2A C18 C17 C16 119.128 1.50 -R2A C18 C17 H171 120.327 1.50 -R2A C16 C17 H171 120.545 1.50 -R2A C18 C20 C21 122.369 1.50 -R2A C18 C20 H201 118.809 1.50 -R2A C21 C20 H201 118.822 1.50 -R2A C20 C21 C22 115.953 1.50 -R2A C20 C21 H211 122.057 1.50 -R2A C22 C21 H211 121.991 1.50 -R2A C16 C22 C21 124.167 1.50 -R2A C16 C22 O23 110.785 1.50 -R2A C21 C22 O23 125.048 1.50 -R2A C07 C24 C03 120.475 1.50 -R2A C07 C24 H241 119.735 1.50 -R2A C03 C24 H241 119.790 1.50 -R2A N25 C26 C27 110.536 1.50 -R2A N25 C26 H261 109.452 1.50 -R2A N25 C26 H262 109.452 1.50 -R2A C27 C26 H261 109.532 1.50 -R2A C27 C26 H262 109.532 1.50 -R2A H261 C26 H262 108.187 1.50 -R2A C03 C02 O01 119.218 1.50 -R2A C03 C02 N25 118.597 1.50 -R2A O01 C02 N25 122.185 1.50 -R2A C24 C03 C04 119.328 1.50 -R2A C24 C03 C02 120.256 1.95 -R2A C04 C03 C02 120.416 1.91 -R2A C05 C04 C03 120.407 1.50 -R2A C05 C04 H041 119.714 1.50 -R2A C03 C04 H041 119.879 1.50 -R2A C06 C05 C04 120.301 1.50 -R2A C06 C05 H051 119.850 1.50 -R2A C04 C05 H051 119.850 1.50 -R2A C07 C06 C05 120.373 1.50 -R2A C07 C06 H061 119.842 1.50 -R2A C05 C06 H061 119.785 1.50 -R2A C08 C07 C06 120.342 1.50 -R2A C08 C07 C24 120.542 1.50 -R2A C06 C07 C24 119.116 1.50 -R2A C09 C08 C07 176.888 1.50 -R2A C10 C09 C08 177.268 1.79 -R2A C16 C11 C12 125.124 2.63 -R2A C16 C11 C10 107.875 1.50 -R2A C12 C11 C10 127.001 3.00 -R2A C11 C12 C13 112.079 2.81 -R2A C11 C12 H121 109.346 1.50 -R2A C11 C12 H122 109.346 1.50 -R2A C13 C12 H121 108.731 1.50 -R2A C13 C12 H122 108.731 1.50 -R2A H121 C12 H122 107.797 1.50 -R2A C17 C16 C11 134.202 1.50 -R2A C17 C16 C22 119.122 1.50 -R2A C11 C16 C22 106.676 1.50 -R2A C19 C18 C17 120.744 1.50 -R2A C19 C18 C20 119.995 1.50 -R2A C17 C18 C20 119.262 1.50 -R2A C18 C19 H193 109.472 1.50 -R2A C18 C19 H192 109.472 1.50 -R2A C18 C19 H191 109.472 1.50 -R2A H193 C19 H192 109.348 1.50 -R2A H193 C19 H191 109.348 1.50 -R2A H192 C19 H191 109.348 1.50 -R2A C26 C27 N28 110.891 1.50 -R2A C26 C27 H271 109.532 1.50 -R2A C26 C27 H272 109.532 1.50 -R2A N28 C27 H271 109.491 1.50 -R2A N28 C27 H272 109.491 1.50 -R2A H271 C27 H272 108.187 1.50 -R2A N28 C29 C30 112.109 1.50 -R2A N28 C29 H291 109.229 1.50 -R2A N28 C29 H292 109.229 1.50 -R2A C30 C29 H291 109.198 1.50 -R2A C30 C29 H292 109.198 1.50 -R2A H291 C29 H292 108.078 1.50 -R2A C29 C30 N31 111.047 1.50 -R2A C29 C30 H302 109.519 1.50 -R2A C29 C30 H301 109.519 1.50 -R2A N31 C30 H302 109.392 1.50 -R2A N31 C30 H301 109.392 1.50 -R2A H302 C30 H301 107.996 1.50 -R2A N31 C32 O55 122.164 1.50 -R2A N31 C32 C33 116.868 1.50 -R2A O55 C32 C33 120.968 1.50 -R2A C32 C33 C54 120.100 2.80 -R2A C32 C33 C34 120.328 2.64 -R2A C54 C33 C34 119.572 1.50 -R2A C33 C34 C35 120.413 1.50 -R2A C33 C34 H341 119.835 1.50 -R2A C35 C34 H341 119.752 1.50 -R2A C34 C35 C52 119.054 1.50 -R2A C34 C35 C36 120.573 1.50 -R2A C52 C35 C36 120.373 1.50 -R2A C35 C36 C37 176.888 1.50 -R2A C36 C37 C38 177.268 1.79 -R2A C37 C38 O51 120.142 1.50 -R2A C37 C38 C39 131.171 2.48 -R2A O51 C38 C39 108.687 1.50 -R2A C38 C39 C40 127.001 3.00 -R2A C38 C39 C44 107.875 1.50 -R2A C40 C39 C44 125.124 2.63 -R2A C39 C40 C41 112.079 2.81 -R2A C39 C40 H402 109.346 1.50 -R2A C39 C40 H401 109.346 1.50 -R2A C41 C40 H402 108.731 1.50 -R2A C41 C40 H401 108.731 1.50 -R2A H402 C40 H401 107.797 1.50 -R2A O42 C41 C40 117.315 1.72 -R2A O42 C41 O43 125.371 1.75 -R2A C40 C41 O43 117.315 1.72 -R2A C50 C44 C39 106.676 1.50 -R2A C50 C44 C45 119.122 1.50 -R2A C39 C44 C45 134.202 1.50 -R2A C44 C45 C46 119.128 1.50 -R2A C44 C45 H451 120.545 1.50 -R2A C46 C45 H451 120.327 1.50 -R2A C48 C46 C45 119.262 1.50 -R2A C48 C46 C47 119.995 1.50 -R2A C45 C46 C47 120.744 1.50 -R2A C46 C47 H473 109.472 1.50 -R2A C46 C47 H471 109.472 1.50 -R2A C46 C47 H472 109.472 1.50 -R2A H473 C47 H471 109.348 1.50 -R2A H473 C47 H472 109.348 1.50 -R2A H471 C47 H472 109.348 1.50 -R2A C49 C48 C46 122.369 1.50 -R2A C49 C48 H481 118.822 1.50 -R2A C46 C48 H481 118.809 1.50 -R2A C50 C49 C48 115.953 1.50 -R2A C50 C49 H491 121.991 1.50 -R2A C48 C49 H491 122.057 1.50 -R2A O51 C50 C49 125.048 1.50 -R2A O51 C50 C44 110.785 1.50 -R2A C49 C50 C44 124.167 1.50 -R2A C53 C52 C35 120.311 1.50 -R2A C53 C52 H521 119.816 1.50 -R2A C35 C52 H521 119.873 1.50 -R2A C54 C53 C52 120.238 1.50 -R2A C54 C53 H531 119.881 1.50 -R2A C52 C53 H531 119.881 1.50 -R2A C33 C54 C53 120.412 1.50 -R2A C33 C54 H541 119.868 1.50 -R2A C53 C54 H541 119.719 1.50 -R2A C57 C56 N28 110.891 1.50 -R2A C57 C56 H562 109.532 1.50 -R2A C57 C56 H561 109.532 1.50 -R2A N28 C56 H562 109.491 1.50 -R2A N28 C56 H561 109.491 1.50 -R2A H562 C56 H561 108.187 1.50 -R2A N25 C57 C56 110.536 1.50 -R2A N25 C57 H571 109.452 1.50 -R2A N25 C57 H572 109.452 1.50 -R2A C56 C57 H571 109.532 1.50 -R2A C56 C57 H572 109.532 1.50 -R2A H571 C57 H572 108.187 1.50 -R2A C02 N25 C57 123.266 2.56 -R2A C02 N25 C26 123.266 2.56 -R2A C57 N25 C26 113.469 1.50 -R2A C56 N28 C27 108.582 1.50 -R2A C56 N28 C29 111.515 1.51 -R2A C27 N28 C29 111.515 1.51 -R2A C30 N31 C32 122.257 1.53 -R2A C30 N31 H311 118.387 1.89 -R2A C32 N31 H311 119.356 1.77 -R2A C22 O23 C10 105.977 1.50 -R2A C38 O51 C50 105.977 1.50 +R2A C11 C10 O23 108.716 2.52 +R2A C11 C10 C09 131.640 3.00 +R2A O23 C10 C09 119.644 3.00 +R2A C12 C13 O14 117.724 3.00 +R2A C12 C13 O15 117.716 3.00 +R2A O14 C13 O15 124.544 2.16 +R2A C18 C17 C16 119.540 1.50 +R2A C18 C17 H171 120.333 1.50 +R2A C16 C17 H171 120.126 1.50 +R2A C18 C20 C21 122.513 1.50 +R2A C18 C20 H201 118.709 1.50 +R2A C21 C20 H201 118.778 1.50 +R2A C20 C21 C22 116.060 1.50 +R2A C20 C21 H211 121.971 1.50 +R2A C22 C21 H211 121.969 1.50 +R2A C16 C22 C21 123.997 1.50 +R2A C16 C22 O23 110.915 1.84 +R2A C21 C22 O23 125.088 1.50 +R2A C07 C24 C03 120.815 1.50 +R2A C07 C24 H241 119.603 1.50 +R2A C03 C24 H241 119.582 1.50 +R2A N25 C26 C27 110.184 1.50 +R2A N25 C26 H261 109.550 1.50 +R2A N25 C26 H262 109.550 1.50 +R2A C27 C26 H261 109.518 1.50 +R2A C27 C26 H262 109.518 1.50 +R2A H261 C26 H262 108.210 1.50 +R2A C03 C02 O01 119.486 2.03 +R2A C03 C02 N25 118.176 1.50 +R2A O01 C02 N25 122.338 1.50 +R2A C24 C03 C04 119.135 1.50 +R2A C24 C03 C02 120.367 3.00 +R2A C04 C03 C02 120.498 3.00 +R2A C05 C04 C03 120.305 1.50 +R2A C05 C04 H041 119.781 1.50 +R2A C03 C04 H041 119.914 1.50 +R2A C06 C05 C04 120.231 1.50 +R2A C06 C05 H051 119.890 1.50 +R2A C04 C05 H051 119.890 1.50 +R2A C07 C06 C05 120.146 1.50 +R2A C07 C06 H061 119.947 1.50 +R2A C05 C06 H061 119.906 1.50 +R2A C08 C07 C06 120.495 1.50 +R2A C08 C07 C24 120.147 1.50 +R2A C06 C07 C24 119.358 1.50 +R2A C09 C08 C07 180.000 3.00 +R2A C10 C09 C08 180.000 3.00 +R2A C16 C11 C12 125.072 3.00 +R2A C16 C11 C10 108.055 3.00 +R2A C12 C11 C10 126.873 3.00 +R2A C11 C12 C13 115.773 1.50 +R2A C11 C12 H121 109.136 1.50 +R2A C11 C12 H122 109.136 1.50 +R2A C13 C12 H121 108.334 1.50 +R2A C13 C12 H122 108.334 1.50 +R2A H121 C12 H122 107.898 3.00 +R2A C17 C16 C11 134.612 1.52 +R2A C17 C16 C22 118.715 1.50 +R2A C11 C16 C22 106.673 1.50 +R2A C19 C18 C17 120.711 1.50 +R2A C19 C18 C20 120.114 1.50 +R2A C17 C18 C20 119.175 1.50 +R2A C18 C19 H193 109.548 1.50 +R2A C18 C19 H192 109.548 1.50 +R2A C18 C19 H191 109.548 1.50 +R2A H193 C19 H192 109.334 1.91 +R2A H193 C19 H191 109.334 1.91 +R2A H192 C19 H191 109.334 1.91 +R2A C26 C27 N28 110.921 1.50 +R2A C26 C27 H271 109.518 1.50 +R2A C26 C27 H272 109.518 1.50 +R2A N28 C27 H271 109.441 1.50 +R2A N28 C27 H272 109.441 1.50 +R2A H271 C27 H272 108.210 1.50 +R2A N28 C29 C30 112.410 1.50 +R2A N28 C29 H291 109.181 1.50 +R2A N28 C29 H292 109.181 1.50 +R2A C30 C29 H291 109.111 1.50 +R2A C30 C29 H292 109.111 1.50 +R2A H291 C29 H292 107.858 2.42 +R2A C29 C30 N31 111.237 1.50 +R2A C29 C30 H302 109.402 1.50 +R2A C29 C30 H301 109.402 1.50 +R2A N31 C30 H302 109.392 1.50 +R2A N31 C30 H301 109.392 1.50 +R2A H302 C30 H301 107.951 1.50 +R2A N31 C32 O55 122.121 1.50 +R2A N31 C32 C33 116.944 1.50 +R2A O55 C32 C33 120.935 1.50 +R2A C32 C33 C54 120.228 3.00 +R2A C32 C33 C34 120.320 3.00 +R2A C54 C33 C34 119.452 1.50 +R2A C33 C34 C35 120.609 1.50 +R2A C33 C34 H341 119.709 1.50 +R2A C35 C34 H341 119.682 1.50 +R2A C34 C35 C52 119.319 1.50 +R2A C34 C35 C36 120.167 1.50 +R2A C52 C35 C36 120.514 1.50 +R2A C35 C36 C37 180.000 3.00 +R2A C36 C37 C38 180.000 3.00 +R2A C37 C38 O51 119.644 3.00 +R2A C37 C38 C39 131.640 3.00 +R2A O51 C38 C39 108.716 2.52 +R2A C38 C39 C40 126.873 3.00 +R2A C38 C39 C44 108.055 3.00 +R2A C40 C39 C44 125.072 3.00 +R2A C39 C40 C41 115.773 1.50 +R2A C39 C40 H402 109.136 1.50 +R2A C39 C40 H401 109.136 1.50 +R2A C41 C40 H402 108.334 1.50 +R2A C41 C40 H401 108.334 1.50 +R2A H402 C40 H401 107.898 3.00 +R2A O42 C41 C40 117.724 3.00 +R2A O42 C41 O43 124.544 2.16 +R2A C40 C41 O43 117.716 3.00 +R2A C50 C44 C39 106.673 1.50 +R2A C50 C44 C45 118.715 1.50 +R2A C39 C44 C45 134.612 1.52 +R2A C44 C45 C46 119.540 1.50 +R2A C44 C45 H451 120.126 1.50 +R2A C46 C45 H451 120.333 1.50 +R2A C48 C46 C45 119.175 1.50 +R2A C48 C46 C47 120.114 1.50 +R2A C45 C46 C47 120.711 1.50 +R2A C46 C47 H473 109.548 1.50 +R2A C46 C47 H471 109.548 1.50 +R2A C46 C47 H472 109.548 1.50 +R2A H473 C47 H471 109.334 1.91 +R2A H473 C47 H472 109.334 1.91 +R2A H471 C47 H472 109.334 1.91 +R2A C49 C48 C46 122.513 1.50 +R2A C49 C48 H481 118.778 1.50 +R2A C46 C48 H481 118.709 1.50 +R2A C50 C49 C48 116.060 1.50 +R2A C50 C49 H491 121.969 1.50 +R2A C48 C49 H491 121.971 1.50 +R2A O51 C50 C49 125.088 1.50 +R2A O51 C50 C44 110.915 1.84 +R2A C49 C50 C44 123.997 1.50 +R2A C53 C52 C35 120.107 1.50 +R2A C53 C52 H521 119.926 1.50 +R2A C35 C52 H521 119.967 1.50 +R2A C54 C53 C52 120.211 1.50 +R2A C54 C53 H531 119.890 1.50 +R2A C52 C53 H531 119.890 1.50 +R2A C33 C54 C53 120.312 1.50 +R2A C33 C54 H541 119.913 1.50 +R2A C53 C54 H541 119.775 1.50 +R2A C57 C56 N28 110.921 1.50 +R2A C57 C56 H562 109.518 1.50 +R2A C57 C56 H561 109.518 1.50 +R2A N28 C56 H562 109.441 1.50 +R2A N28 C56 H561 109.441 1.50 +R2A H562 C56 H561 108.210 1.50 +R2A N25 C57 C56 110.184 1.50 +R2A N25 C57 H571 109.550 1.50 +R2A N25 C57 H572 109.550 1.50 +R2A C56 C57 H571 109.518 1.50 +R2A C56 C57 H572 109.518 1.50 +R2A H571 C57 H572 108.210 1.50 +R2A C02 N25 C57 123.242 3.00 +R2A C02 N25 C26 123.242 3.00 +R2A C57 N25 C26 113.516 1.50 +R2A C56 N28 C27 108.598 1.50 +R2A C56 N28 C29 111.459 1.92 +R2A C27 N28 C29 111.459 1.92 +R2A C30 N31 C32 122.887 1.50 +R2A C30 N31 H311 117.923 1.50 +R2A C32 N31 H311 119.190 3.00 +R2A C22 O23 C10 105.641 1.50 +R2A C38 O51 C50 105.641 1.50 loop_ _chem_comp_tor.comp_id @@ -414,63 +514,57 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R2A other_tor_1 C08 C09 C10 C11 90.000 10.0 1 -R2A const_24 C09 C10 C11 C12 0.000 10.0 2 -R2A const_104 C09 C10 O23 C22 180.000 10.0 2 -R2A const_13 C03 C04 C05 C06 0.000 10.0 2 -R2A const_sp2_sp2_9 C04 C05 C06 C07 0.000 5.0 2 -R2A const_sp2_sp2_6 C05 C06 C07 C08 180.000 5.0 2 -R2A other_tor_4 C09 C08 C07 C06 90.000 10.0 1 -R2A other_tor_3 C07 C08 C09 C10 180.000 10.0 1 -R2A sp2_sp3_20 C16 C11 C12 C13 -90.000 10.0 6 -R2A const_28 C12 C11 C16 C17 0.000 10.0 2 -R2A sp2_sp3_13 C17 C18 C19 H193 150.000 10.0 6 -R2A sp2_sp3_26 O14 C13 C12 C11 120.000 10.0 6 -R2A sp3_sp3_17 C26 C27 N28 C29 180.000 10.0 3 -R2A sp3_sp3_37 N28 C29 C30 N31 180.000 10.0 3 -R2A sp3_sp3_32 C30 C29 N28 C56 -60.000 10.0 3 -R2A sp2_sp3_32 C32 N31 C30 C29 120.000 10.0 6 -R2A sp2_sp2_13 N31 C32 C33 C54 180.000 5.0 2 -R2A sp2_sp2_11 O55 C32 N31 C30 0.000 5.0 2 -R2A const_111 C32 C33 C34 C35 180.000 10.0 2 -R2A const_53 C32 C33 C54 C53 180.000 10.0 2 -R2A const_68 C33 C34 C35 C36 180.000 10.0 2 -R2A other_tor_6 C37 C36 C35 C34 90.000 10.0 1 -R2A const_65 C36 C35 C52 C53 180.000 10.0 2 -R2A other_tor_8 C35 C36 C37 C38 180.000 10.0 1 -R2A other_tor_9 C36 C37 C38 O51 90.000 10.0 1 -R2A const_101 C11 C16 C17 C18 180.000 10.0 2 -R2A const_36 C16 C17 C18 C19 180.000 10.0 2 -R2A const_116 C37 C38 C39 C40 0.000 10.0 2 -R2A const_72 C37 C38 O51 C50 180.000 10.0 2 -R2A sp2_sp3_38 C38 C39 C40 C41 -90.000 10.0 6 -R2A const_81 C40 C39 C44 C50 180.000 10.0 2 -R2A sp2_sp3_44 O42 C41 C40 C39 120.000 10.0 6 -R2A const_117 C50 C44 C45 C46 0.000 10.0 2 -R2A const_75 C39 C44 C50 O51 0.000 10.0 2 -R2A const_96 C44 C45 C46 C47 180.000 10.0 2 -R2A sp2_sp3_49 C48 C46 C47 H473 150.000 10.0 6 -R2A const_93 C47 C46 C48 C49 180.000 10.0 2 -R2A const_87 C46 C48 C49 C50 0.000 10.0 2 -R2A const_84 C48 C49 C50 O51 180.000 10.0 2 -R2A const_41 C19 C18 C20 C21 180.000 10.0 2 -R2A const_43 C18 C20 C21 C22 0.000 10.0 2 -R2A const_74 C49 C50 O51 C38 180.000 10.0 2 -R2A const_59 C35 C52 C53 C54 0.000 10.0 2 -R2A const_55 C52 C53 C54 C33 0.000 10.0 2 -R2A sp3_sp3_1 N28 C56 C57 N25 60.000 10.0 3 -R2A sp3_sp3_11 C57 C56 N28 C29 60.000 10.0 3 -R2A sp2_sp3_10 C02 N25 C57 C56 180.000 10.0 6 -R2A const_47 C20 C21 C22 C16 0.000 10.0 2 -R2A const_29 C17 C16 C22 C21 0.000 10.0 2 -R2A const_33 C16 C22 O23 C10 0.000 10.0 2 -R2A const_sp2_sp2_3 C08 C07 C24 C03 180.000 5.0 2 -R2A const_107 C02 C03 C24 C07 180.000 10.0 2 -R2A sp3_sp3_22 N25 C26 C27 N28 180.000 10.0 3 -R2A sp2_sp3_4 C02 N25 C26 C27 180.000 10.0 6 -R2A sp2_sp2_7 O01 C02 N25 C57 0.000 5.0 2 -R2A sp2_sp2_3 O01 C02 C03 C24 0.000 5.0 2 -R2A const_19 C02 C03 C04 C05 180.000 10.0 2 +R2A const_0 C09 C10 C11 C12 0.000 0.0 1 +R2A const_1 C09 C10 O23 C22 180.000 0.0 1 +R2A const_2 C03 C04 C05 C06 0.000 0.0 1 +R2A const_3 C04 C05 C06 C07 0.000 0.0 1 +R2A const_4 C05 C06 C07 C08 180.000 0.0 1 +R2A sp2_sp3_1 C16 C11 C12 C13 -90.000 20.0 6 +R2A const_5 C12 C11 C16 C17 0.000 0.0 1 +R2A sp2_sp3_2 C17 C18 C19 H193 150.000 20.0 6 +R2A sp2_sp3_3 O14 C13 C12 C11 120.000 20.0 6 +R2A sp3_sp3_1 C26 C27 N28 C29 180.000 10.0 3 +R2A sp3_sp3_2 N28 C29 C30 N31 180.000 10.0 3 +R2A sp3_sp3_3 C30 C29 N28 C56 -60.000 10.0 3 +R2A sp2_sp3_4 C32 N31 C30 C29 120.000 20.0 6 +R2A sp2_sp2_1 N31 C32 C33 C54 180.000 5.0 2 +R2A sp2_sp2_2 O55 C32 N31 C30 0.000 5.0 2 +R2A const_6 C32 C33 C34 C35 180.000 0.0 1 +R2A const_7 C32 C33 C54 C53 180.000 0.0 1 +R2A const_8 C33 C34 C35 C36 180.000 0.0 1 +R2A const_9 C36 C35 C52 C53 180.000 0.0 1 +R2A const_10 C11 C16 C17 C18 180.000 0.0 1 +R2A const_11 C16 C17 C18 C19 180.000 0.0 1 +R2A const_12 C37 C38 C39 C40 0.000 0.0 1 +R2A const_13 C37 C38 O51 C50 180.000 0.0 1 +R2A sp2_sp3_5 C38 C39 C40 C41 -90.000 20.0 6 +R2A const_14 C40 C39 C44 C50 180.000 0.0 1 +R2A sp2_sp3_6 O42 C41 C40 C39 120.000 20.0 6 +R2A const_15 C50 C44 C45 C46 0.000 0.0 1 +R2A const_16 C39 C44 C50 O51 0.000 0.0 1 +R2A const_17 C44 C45 C46 C47 180.000 0.0 1 +R2A sp2_sp3_7 C48 C46 C47 H473 150.000 20.0 6 +R2A const_18 C47 C46 C48 C49 180.000 0.0 1 +R2A const_19 C46 C48 C49 C50 0.000 0.0 1 +R2A const_20 C48 C49 C50 O51 180.000 0.0 1 +R2A const_21 C19 C18 C20 C21 180.000 0.0 1 +R2A const_22 C18 C20 C21 C22 0.000 0.0 1 +R2A const_23 C49 C50 O51 C38 180.000 0.0 1 +R2A const_24 C35 C52 C53 C54 0.000 0.0 1 +R2A const_25 C52 C53 C54 C33 0.000 0.0 1 +R2A sp3_sp3_4 N28 C56 C57 N25 60.000 10.0 3 +R2A sp3_sp3_5 C57 C56 N28 C29 60.000 10.0 3 +R2A sp2_sp3_8 C02 N25 C57 C56 180.000 20.0 6 +R2A const_26 C20 C21 C22 C16 0.000 0.0 1 +R2A const_27 C17 C16 C22 C21 0.000 0.0 1 +R2A const_28 C16 C22 O23 C10 0.000 0.0 1 +R2A const_29 C08 C07 C24 C03 180.000 0.0 1 +R2A const_30 C02 C03 C24 C07 180.000 0.0 1 +R2A sp3_sp3_6 N25 C26 C27 N28 180.000 10.0 3 +R2A sp2_sp3_9 C02 N25 C26 C27 180.000 20.0 6 +R2A sp2_sp2_3 O01 C02 N25 C57 0.000 5.0 2 +R2A sp2_sp2_4 O01 C02 C03 C24 0.000 5.0 2 +R2A const_31 C02 C03 C04 C05 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -487,84 +581,142 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -R2A plan-1 C09 0.020 -R2A plan-1 C10 0.020 -R2A plan-1 C11 0.020 -R2A plan-1 C12 0.020 -R2A plan-1 C16 0.020 -R2A plan-1 C17 0.020 -R2A plan-1 C18 0.020 -R2A plan-1 C19 0.020 -R2A plan-1 C20 0.020 -R2A plan-1 C21 0.020 -R2A plan-1 C22 0.020 -R2A plan-1 H171 0.020 -R2A plan-1 H201 0.020 -R2A plan-1 H211 0.020 -R2A plan-1 O23 0.020 -R2A plan-2 C37 0.020 -R2A plan-2 C38 0.020 -R2A plan-2 C39 0.020 -R2A plan-2 C40 0.020 -R2A plan-2 C44 0.020 -R2A plan-2 C45 0.020 -R2A plan-2 C46 0.020 -R2A plan-2 C47 0.020 -R2A plan-2 C48 0.020 -R2A plan-2 C49 0.020 -R2A plan-2 C50 0.020 -R2A plan-2 H451 0.020 -R2A plan-2 H481 0.020 -R2A plan-2 H491 0.020 -R2A plan-2 O51 0.020 -R2A plan-3 C02 0.020 -R2A plan-3 C03 0.020 -R2A plan-3 C04 0.020 -R2A plan-3 C05 0.020 -R2A plan-3 C06 0.020 -R2A plan-3 C07 0.020 -R2A plan-3 C08 0.020 -R2A plan-3 C24 0.020 -R2A plan-3 H041 0.020 -R2A plan-3 H051 0.020 -R2A plan-3 H061 0.020 -R2A plan-3 H241 0.020 -R2A plan-4 C32 0.020 -R2A plan-4 C33 0.020 -R2A plan-4 C34 0.020 -R2A plan-4 C35 0.020 -R2A plan-4 C36 0.020 -R2A plan-4 C52 0.020 -R2A plan-4 C53 0.020 -R2A plan-4 C54 0.020 -R2A plan-4 H341 0.020 -R2A plan-4 H521 0.020 -R2A plan-4 H531 0.020 -R2A plan-4 H541 0.020 -R2A plan-5 C12 0.020 -R2A plan-5 C13 0.020 -R2A plan-5 O14 0.020 -R2A plan-5 O15 0.020 -R2A plan-6 C02 0.020 -R2A plan-6 C03 0.020 -R2A plan-6 N25 0.020 -R2A plan-6 O01 0.020 -R2A plan-7 C32 0.020 -R2A plan-7 C33 0.020 -R2A plan-7 N31 0.020 -R2A plan-7 O55 0.020 -R2A plan-8 C40 0.020 -R2A plan-8 C41 0.020 -R2A plan-8 O42 0.020 -R2A plan-8 O43 0.020 -R2A plan-9 C02 0.020 -R2A plan-9 C26 0.020 -R2A plan-9 C57 0.020 -R2A plan-9 N25 0.020 -R2A plan-10 C30 0.020 -R2A plan-10 C32 0.020 -R2A plan-10 H311 0.020 -R2A plan-10 N31 0.020 +R2A plan-1 C09 0.020 +R2A plan-1 C10 0.020 +R2A plan-1 C11 0.020 +R2A plan-1 C12 0.020 +R2A plan-1 C16 0.020 +R2A plan-1 C17 0.020 +R2A plan-1 C21 0.020 +R2A plan-1 C22 0.020 +R2A plan-1 O23 0.020 +R2A plan-2 C02 0.020 +R2A plan-2 C03 0.020 +R2A plan-2 C04 0.020 +R2A plan-2 C05 0.020 +R2A plan-2 C06 0.020 +R2A plan-2 C07 0.020 +R2A plan-2 C08 0.020 +R2A plan-2 C24 0.020 +R2A plan-2 H041 0.020 +R2A plan-2 H051 0.020 +R2A plan-2 H061 0.020 +R2A plan-2 H241 0.020 +R2A plan-3 C11 0.020 +R2A plan-3 C16 0.020 +R2A plan-3 C17 0.020 +R2A plan-3 C18 0.020 +R2A plan-3 C19 0.020 +R2A plan-3 C20 0.020 +R2A plan-3 C21 0.020 +R2A plan-3 C22 0.020 +R2A plan-3 H171 0.020 +R2A plan-3 H201 0.020 +R2A plan-3 H211 0.020 +R2A plan-3 O23 0.020 +R2A plan-4 C32 0.020 +R2A plan-4 C33 0.020 +R2A plan-4 C34 0.020 +R2A plan-4 C35 0.020 +R2A plan-4 C36 0.020 +R2A plan-4 C52 0.020 +R2A plan-4 C53 0.020 +R2A plan-4 C54 0.020 +R2A plan-4 H341 0.020 +R2A plan-4 H521 0.020 +R2A plan-4 H531 0.020 +R2A plan-4 H541 0.020 +R2A plan-5 C37 0.020 +R2A plan-5 C38 0.020 +R2A plan-5 C39 0.020 +R2A plan-5 C40 0.020 +R2A plan-5 C44 0.020 +R2A plan-5 C45 0.020 +R2A plan-5 C49 0.020 +R2A plan-5 C50 0.020 +R2A plan-5 O51 0.020 +R2A plan-6 C39 0.020 +R2A plan-6 C44 0.020 +R2A plan-6 C45 0.020 +R2A plan-6 C46 0.020 +R2A plan-6 C47 0.020 +R2A plan-6 C48 0.020 +R2A plan-6 C49 0.020 +R2A plan-6 C50 0.020 +R2A plan-6 H451 0.020 +R2A plan-6 H481 0.020 +R2A plan-6 H491 0.020 +R2A plan-6 O51 0.020 +R2A plan-7 C12 0.020 +R2A plan-7 C13 0.020 +R2A plan-7 O14 0.020 +R2A plan-7 O15 0.020 +R2A plan-8 C02 0.020 +R2A plan-8 C03 0.020 +R2A plan-8 N25 0.020 +R2A plan-8 O01 0.020 +R2A plan-9 C32 0.020 +R2A plan-9 C33 0.020 +R2A plan-9 N31 0.020 +R2A plan-9 O55 0.020 +R2A plan-10 C40 0.020 +R2A plan-10 C41 0.020 +R2A plan-10 O42 0.020 +R2A plan-10 O43 0.020 +R2A plan-11 C02 0.020 +R2A plan-11 C26 0.020 +R2A plan-11 C57 0.020 +R2A plan-11 N25 0.020 +R2A plan-12 C30 0.020 +R2A plan-12 C32 0.020 +R2A plan-12 H311 0.020 +R2A plan-12 N31 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +R2A ring-1 C10 YES +R2A ring-1 C22 YES +R2A ring-1 C11 YES +R2A ring-1 C16 YES +R2A ring-1 O23 YES +R2A ring-2 C24 YES +R2A ring-2 C03 YES +R2A ring-2 C04 YES +R2A ring-2 C05 YES +R2A ring-2 C06 YES +R2A ring-2 C07 YES +R2A ring-3 C17 YES +R2A ring-3 C20 YES +R2A ring-3 C21 YES +R2A ring-3 C22 YES +R2A ring-3 C16 YES +R2A ring-3 C18 YES +R2A ring-4 C26 NO +R2A ring-4 C27 NO +R2A ring-4 C56 NO +R2A ring-4 C57 NO +R2A ring-4 N25 NO +R2A ring-4 N28 NO +R2A ring-5 C33 YES +R2A ring-5 C34 YES +R2A ring-5 C35 YES +R2A ring-5 C52 YES +R2A ring-5 C53 YES +R2A ring-5 C54 YES +R2A ring-6 C38 YES +R2A ring-6 C39 YES +R2A ring-6 C44 YES +R2A ring-6 C50 YES +R2A ring-6 O51 YES +R2A ring-7 C44 YES +R2A ring-7 C45 YES +R2A ring-7 C46 YES +R2A ring-7 C48 YES +R2A ring-7 C49 YES +R2A ring-7 C50 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -572,20 +724,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -R2A SMILES ACDLabs 12.01 c2(oc1ccc(cc1c2CC(O)=O)C)C#Cc7cc(C(N6CCN(CCNC(=O)c5cc(C#Cc4c(CC(O)=O)c3cc(C)ccc3o4)ccc5)CC6)=O)ccc7 -R2A InChI InChI 1.03 InChI=1S/C46H39N3O8/c1-29-9-13-39-35(23-29)37(27-43(50)51)41(56-39)15-11-31-5-3-7-33(25-31)45(54)47-17-18-48-19-21-49(22-20-48)46(55)34-8-4-6-32(26-34)12-16-42-38(28-44(52)53)36-24-30(2)10-14-40(36)57-42/h3-10,13-14,23-26H,17-22,27-28H2,1-2H3,(H,47,54)(H,50,51)(H,52,53) -R2A InChIKey InChI 1.03 FKZRCFVPEMPOMA-UHFFFAOYSA-N -R2A SMILES_CANONICAL CACTVS 3.385 Cc1ccc2oc(C#Cc3cccc(c3)C(=O)NCCN4CCN(CC4)C(=O)c5cccc(c5)C#Cc6oc7ccc(C)cc7c6CC(O)=O)c(CC(O)=O)c2c1 -R2A SMILES CACTVS 3.385 Cc1ccc2oc(C#Cc3cccc(c3)C(=O)NCCN4CCN(CC4)C(=O)c5cccc(c5)C#Cc6oc7ccc(C)cc7c6CC(O)=O)c(CC(O)=O)c2c1 -R2A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1ccc2c(c1)c(c(o2)C#Cc3cccc(c3)C(=O)NCCN4CCN(CC4)C(=O)c5cccc(c5)C#Cc6c(c7cc(ccc7o6)C)CC(=O)O)CC(=O)O -R2A SMILES "OpenEye OEToolkits" 2.0.7 Cc1ccc2c(c1)c(c(o2)C#Cc3cccc(c3)C(=O)NCCN4CCN(CC4)C(=O)c5cccc(c5)C#Cc6c(c7cc(ccc7o6)C)CC(=O)O)CC(=O)O +R2A SMILES ACDLabs 12.01 "c2(oc1ccc(cc1c2CC(O)=O)C)C#Cc7cc(C(N6CCN(CCNC(=O)c5cc(C#Cc4c(CC(O)=O)c3cc(C)ccc3o4)ccc5)CC6)=O)ccc7" +R2A InChI InChI 1.03 "InChI=1S/C46H39N3O8/c1-29-9-13-39-35(23-29)37(27-43(50)51)41(56-39)15-11-31-5-3-7-33(25-31)45(54)47-17-18-48-19-21-49(22-20-48)46(55)34-8-4-6-32(26-34)12-16-42-38(28-44(52)53)36-24-30(2)10-14-40(36)57-42/h3-10,13-14,23-26H,17-22,27-28H2,1-2H3,(H,47,54)(H,50,51)(H,52,53)" +R2A InChIKey InChI 1.03 FKZRCFVPEMPOMA-UHFFFAOYSA-N +R2A SMILES_CANONICAL CACTVS 3.385 "Cc1ccc2oc(C#Cc3cccc(c3)C(=O)NCCN4CCN(CC4)C(=O)c5cccc(c5)C#Cc6oc7ccc(C)cc7c6CC(O)=O)c(CC(O)=O)c2c1" +R2A SMILES CACTVS 3.385 "Cc1ccc2oc(C#Cc3cccc(c3)C(=O)NCCN4CCN(CC4)C(=O)c5cccc(c5)C#Cc6oc7ccc(C)cc7c6CC(O)=O)c(CC(O)=O)c2c1" +R2A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)c(c(o2)C#Cc3cccc(c3)C(=O)NCCN4CCN(CC4)C(=O)c5cccc(c5)C#Cc6c(c7cc(ccc7o6)C)CC(=O)O)CC(=O)O" +R2A SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)c(c(o2)C#Cc3cccc(c3)C(=O)NCCN4CCN(CC4)C(=O)c5cccc(c5)C#Cc6c(c7cc(ccc7o6)C)CC(=O)O)CC(=O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -R2A acedrg 243 "dictionary generator" -R2A acedrg_database 11 "data source" -R2A rdkit 2017.03.2 "Chemoinformatics tool" -R2A refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R2A acedrg 326 "dictionary generator" +R2A acedrg_database 12 "data source" +R2A rdkit 2023.03.3 "Chemoinformatics tool" +R2A servalcat 0.4.120 'optimization tool' diff --git a/r/R2Q.cif b/r/R2Q.cif index 27f2dd1df..068e6e5f6 100644 --- a/r/R2Q.cif +++ b/r/R2Q.cif @@ -7,104 +7,146 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -R2Q R2Q 3-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzenecarbonitrile NON-POLYMER 36 23 . +R2Q R2Q "3-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzenecarbonitrile" NON-POLYMER 36 23 . data_comp_R2Q loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R2Q C02 C CR5 0 17.092 -32.046 -6.637 -R2Q C03 C CR15 0 17.756 -33.143 -7.113 -R2Q C05 C CR16 0 17.489 -34.413 -9.262 -R2Q C06 C CR6 0 16.770 -34.464 -10.444 -R2Q C07 C CR16 0 15.772 -33.515 -10.681 -R2Q C08 C CR16 0 15.485 -32.523 -9.765 -R2Q C09 C CR56 0 16.213 -32.463 -8.560 -R2Q C10 C CR6 0 17.305 -31.353 -5.351 -R2Q C11 C CR16 0 17.793 -32.045 -4.241 -R2Q C12 C CR16 0 17.994 -31.395 -3.032 -R2Q C13 C CR16 0 17.714 -30.050 -2.909 -R2Q C14 C CR16 0 17.231 -29.350 -3.996 -R2Q C15 C CR16 0 17.028 -29.992 -5.209 -R2Q C16 C CR6 0 17.055 -35.525 -11.450 -R2Q C17 C CR16 0 16.971 -36.875 -11.109 -R2Q C18 C CR6 0 17.238 -37.869 -12.053 -R2Q C19 C CR16 0 17.591 -37.517 -13.350 -R2Q C20 C CR16 0 17.677 -36.184 -13.698 -R2Q C21 C CR16 0 17.411 -35.198 -12.759 -R2Q C22 C CSP 0 17.146 -39.260 -11.681 -R2Q N01 N NRD5 0 16.134 -31.623 -7.526 -R2Q N04 N NR5 0 17.207 -33.420 -8.338 -R2Q N23 N NSP 0 17.032 -40.363 -11.379 -R2Q H151 H H 0 18.459 -33.628 -6.692 -R2Q H171 H H 0 18.164 -35.048 -9.091 -R2Q H101 H H 0 15.282 -33.551 -11.486 -R2Q H111 H H 0 14.808 -31.886 -9.936 -R2Q H191 H H 0 17.986 -32.962 -4.312 -R2Q H201 H H 0 18.324 -31.877 -2.291 -R2Q H211 H H 0 17.852 -29.610 -2.085 -R2Q H221 H H 0 17.039 -28.430 -3.916 -R2Q H231 H H 0 16.699 -29.504 -5.942 -R2Q H081 H H 0 16.732 -37.114 -10.230 -R2Q H041 H H 0 17.772 -38.182 -13.992 -R2Q H051 H H 0 17.917 -35.942 -14.579 -R2Q H061 H H 0 17.473 -34.289 -13.009 +R2Q C02 C1 C CR5 0 17.141 -32.026 -6.590 +R2Q C03 C2 C CR15 0 17.642 -33.237 -7.054 +R2Q C05 C3 C CR16 0 17.364 -34.417 -9.264 +R2Q C06 C4 C CR6 0 16.734 -34.433 -10.526 +R2Q C07 C5 C CR16 0 15.976 -33.293 -10.842 +R2Q C08 C6 C CR16 0 15.818 -32.247 -9.937 +R2Q C09 C7 C CR56 0 16.406 -32.298 -8.654 +R2Q C10 C8 C CR6 0 17.317 -31.350 -5.289 +R2Q C11 C9 C CR16 0 18.047 -31.950 -4.264 +R2Q C12 C10 C CR16 0 18.210 -31.320 -3.043 +R2Q C13 C11 C CR16 0 17.649 -30.086 -2.817 +R2Q C14 C12 C CR16 0 16.923 -29.477 -3.812 +R2Q C15 C13 C CR16 0 16.754 -30.099 -5.036 +R2Q C16 C14 C CR6 0 16.933 -35.556 -11.503 +R2Q C17 C15 C CR16 0 17.139 -36.866 -11.060 +R2Q C18 C16 C CR6 0 17.300 -37.919 -11.955 +R2Q C19 C17 C CR16 0 17.225 -37.691 -13.321 +R2Q C20 C18 C CR16 0 16.995 -36.410 -13.775 +R2Q C21 C19 C CR16 0 16.827 -35.364 -12.886 +R2Q C22 C20 C CSP 0 17.541 -39.252 -11.458 +R2Q N01 N1 N N20 0 16.380 -31.457 -7.595 +R2Q N04 N2 N NH0 0 17.183 -33.408 -8.344 +R2Q N23 N3 N NSP 0 17.733 -40.308 -11.065 +R2Q H151 H151 H H 0 18.194 -33.829 -6.570 +R2Q H171 H171 H H 0 17.957 -35.107 -9.022 +R2Q H101 H101 H H 0 15.542 -33.244 -11.674 +R2Q H111 H111 H H 0 15.317 -31.497 -10.178 +R2Q H191 H191 H H 0 18.437 -32.794 -4.403 +R2Q H201 H201 H H 0 18.709 -31.741 -2.362 +R2Q H211 H211 H H 0 17.762 -29.659 -1.983 +R2Q H221 H221 H H 0 16.537 -28.630 -3.660 +R2Q H231 H231 H H 0 16.255 -29.666 -5.706 +R2Q H081 H081 H H 0 17.195 -37.040 -10.135 +R2Q H041 H041 H H 0 17.331 -38.400 -13.934 +R2Q H051 H051 H H 0 16.942 -36.245 -14.708 +R2Q H061 H061 H H 0 16.686 -34.498 -13.228 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R2Q C02 C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(C[6a]C[6a]2){2|H<1>,4|C<3>} +R2Q C03 C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>} +R2Q C05 C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6])(H){1|N<2>,2|H<1>,4|C<3>} +R2Q C06 C[6](C[6]N[5a,6]H)(C[6a]C[6a]2)(C[6]C[6]H){3|H<1>,4|C<3>} +R2Q C07 C[6](C[6]C[6a]C[6])(C[6]C[5a,6]H)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +R2Q C08 C[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]H)(H){4|C<3>} +R2Q C09 C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a])(C[6]C[6]H){2|C<3>,3|H<1>} +R2Q C10 C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|N<3>,2|C<3>,3|H<1>} +R2Q C11 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +R2Q C12 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +R2Q C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +R2Q C14 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +R2Q C15 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +R2Q C16 C[6a](C[6a]C[6a]H)2(C[6]C[6]2){1|C<2>,1|N<3>,2|C<3>,3|H<1>} +R2Q C17 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +R2Q C18 C[6a](C[6a]C[6a]H)2(CN){1|H<1>,2|C<3>} +R2Q C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +R2Q C20 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|C<3>} +R2Q C21 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +R2Q C22 C(C[6a]C[6a]2)(N) +R2Q N01 N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a]){2|H<1>,4|C<3>} +R2Q N04 N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]H){1|H<1>,3|C<3>} +R2Q N23 N(CC[6a]) +R2Q H151 H(C[5a]N[5a,6]C[5a]) +R2Q H171 H(C[6]N[5a,6]C[6]) +R2Q H101 H(C[6]C[6]2) +R2Q H111 H(C[6]C[5a,6]C[6]) +R2Q H191 H(C[6a]C[6a]2) +R2Q H201 H(C[6a]C[6a]2) +R2Q H211 H(C[6a]C[6a]2) +R2Q H221 H(C[6a]C[6a]2) +R2Q H231 H(C[6a]C[6a]2) +R2Q H081 H(C[6a]C[6a]2) +R2Q H041 H(C[6a]C[6a]2) +R2Q H051 H(C[6a]C[6a]2) +R2Q H061 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R2Q C19 C20 DOUBLE y 1.377 0.0100 1.377 0.0100 -R2Q C20 C21 SINGLE y 1.384 0.0100 1.384 0.0100 -R2Q C18 C19 SINGLE y 1.386 0.0100 1.386 0.0100 -R2Q C16 C21 DOUBLE y 1.392 0.0100 1.392 0.0100 -R2Q C18 C22 SINGLE n 1.443 0.0100 1.443 0.0100 -R2Q C17 C18 DOUBLE y 1.393 0.0100 1.393 0.0100 -R2Q C22 N23 TRIPLE n 1.149 0.0200 1.149 0.0200 -R2Q C16 C17 SINGLE y 1.392 0.0100 1.392 0.0100 -R2Q C06 C16 SINGLE n 1.489 0.0100 1.489 0.0100 -R2Q C06 C07 SINGLE y 1.394 0.0127 1.394 0.0127 -R2Q C07 C08 DOUBLE y 1.378 0.0100 1.378 0.0100 -R2Q C05 C06 DOUBLE y 1.372 0.0200 1.372 0.0200 -R2Q C08 C09 SINGLE y 1.406 0.0100 1.406 0.0100 -R2Q C05 N04 SINGLE y 1.380 0.0109 1.380 0.0109 -R2Q C09 N04 SINGLE y 1.393 0.0120 1.393 0.0120 -R2Q C09 N01 DOUBLE y 1.335 0.0100 1.335 0.0100 -R2Q C03 N04 SINGLE y 1.371 0.0131 1.371 0.0131 -R2Q C02 N01 SINGLE y 1.372 0.0100 1.372 0.0100 -R2Q C02 C03 DOUBLE y 1.367 0.0100 1.367 0.0100 -R2Q C02 C10 SINGLE n 1.473 0.0109 1.473 0.0109 -R2Q C10 C15 SINGLE y 1.391 0.0100 1.391 0.0100 -R2Q C10 C11 DOUBLE y 1.391 0.0100 1.391 0.0100 -R2Q C14 C15 DOUBLE y 1.384 0.0100 1.384 0.0100 -R2Q C11 C12 SINGLE y 1.384 0.0100 1.384 0.0100 -R2Q C13 C14 SINGLE y 1.376 0.0124 1.376 0.0124 -R2Q C12 C13 DOUBLE y 1.376 0.0114 1.376 0.0114 -R2Q C03 H151 SINGLE n 1.082 0.0130 0.952 0.0200 -R2Q C05 H171 SINGLE n 1.082 0.0130 0.942 0.0104 -R2Q C07 H101 SINGLE n 1.082 0.0130 0.943 0.0145 -R2Q C08 H111 SINGLE n 1.082 0.0130 0.945 0.0200 -R2Q C11 H191 SINGLE n 1.082 0.0130 0.940 0.0143 -R2Q C12 H201 SINGLE n 1.082 0.0130 0.943 0.0180 -R2Q C13 H211 SINGLE n 1.082 0.0130 0.944 0.0161 -R2Q C14 H221 SINGLE n 1.082 0.0130 0.943 0.0180 -R2Q C15 H231 SINGLE n 1.082 0.0130 0.940 0.0143 -R2Q C17 H081 SINGLE n 1.082 0.0130 0.942 0.0131 -R2Q C19 H041 SINGLE n 1.082 0.0130 0.941 0.0168 -R2Q C20 H051 SINGLE n 1.082 0.0130 0.945 0.0124 -R2Q C21 H061 SINGLE n 1.082 0.0130 0.945 0.0170 +R2Q C19 C20 DOUBLE y 1.382 0.0121 1.382 0.0121 +R2Q C20 C21 SINGLE y 1.384 0.0107 1.384 0.0107 +R2Q C18 C19 SINGLE y 1.390 0.0127 1.390 0.0127 +R2Q C16 C21 DOUBLE y 1.392 0.0118 1.392 0.0118 +R2Q C18 C22 SINGLE n 1.443 0.0100 1.443 0.0100 +R2Q C17 C18 DOUBLE y 1.390 0.0100 1.390 0.0100 +R2Q C22 N23 TRIPLE n 1.143 0.0104 1.143 0.0104 +R2Q C16 C17 SINGLE y 1.391 0.0104 1.391 0.0104 +R2Q C06 C16 SINGLE n 1.483 0.0107 1.483 0.0107 +R2Q C06 C07 SINGLE n 1.393 0.0103 1.393 0.0103 +R2Q C07 C08 DOUBLE n 1.370 0.0200 1.370 0.0200 +R2Q C05 C06 DOUBLE n 1.393 0.0140 1.393 0.0140 +R2Q C08 C09 SINGLE n 1.412 0.0100 1.412 0.0100 +R2Q C05 N04 SINGLE n 1.377 0.0100 1.377 0.0100 +R2Q C09 N04 SINGLE y 1.398 0.0127 1.398 0.0127 +R2Q C09 N01 DOUBLE y 1.355 0.0200 1.355 0.0200 +R2Q C03 N04 SINGLE y 1.381 0.0200 1.381 0.0200 +R2Q C02 N01 SINGLE y 1.370 0.0200 1.370 0.0200 +R2Q C02 C03 DOUBLE y 1.381 0.0168 1.381 0.0168 +R2Q C02 C10 SINGLE n 1.469 0.0100 1.469 0.0100 +R2Q C10 C15 SINGLE y 1.391 0.0100 1.391 0.0100 +R2Q C10 C11 DOUBLE y 1.391 0.0100 1.391 0.0100 +R2Q C14 C15 DOUBLE y 1.384 0.0100 1.384 0.0100 +R2Q C11 C12 SINGLE y 1.384 0.0100 1.384 0.0100 +R2Q C13 C14 SINGLE y 1.376 0.0151 1.376 0.0151 +R2Q C12 C13 DOUBLE y 1.376 0.0130 1.376 0.0130 +R2Q C03 H151 SINGLE n 1.085 0.0150 0.943 0.0164 +R2Q C05 H171 SINGLE n 1.085 0.0150 0.942 0.0180 +R2Q C07 H101 SINGLE n 1.085 0.0150 0.942 0.0178 +R2Q C08 H111 SINGLE n 1.085 0.0150 0.933 0.0106 +R2Q C11 H191 SINGLE n 1.085 0.0150 0.941 0.0141 +R2Q C12 H201 SINGLE n 1.085 0.0150 0.943 0.0175 +R2Q C13 H211 SINGLE n 1.085 0.0150 0.944 0.0170 +R2Q C14 H221 SINGLE n 1.085 0.0150 0.943 0.0175 +R2Q C15 H231 SINGLE n 1.085 0.0150 0.941 0.0141 +R2Q C17 H081 SINGLE n 1.085 0.0150 0.945 0.0181 +R2Q C19 H041 SINGLE n 1.085 0.0150 0.943 0.0163 +R2Q C20 H051 SINGLE n 1.085 0.0150 0.948 0.0134 +R2Q C21 H061 SINGLE n 1.085 0.0150 0.942 0.0139 loop_ _chem_comp_angle.comp_id @@ -113,68 +155,68 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R2Q N01 C02 C03 111.178 1.50 -R2Q N01 C02 C10 121.075 1.50 -R2Q C03 C02 C10 127.747 1.50 -R2Q N04 C03 C02 105.878 1.50 -R2Q N04 C03 H151 126.156 2.31 -R2Q C02 C03 H151 127.969 2.54 -R2Q C06 C05 N04 118.896 3.00 -R2Q C06 C05 H171 120.336 1.50 -R2Q N04 C05 H171 120.768 1.50 -R2Q C16 C06 C07 120.201 1.53 -R2Q C16 C06 C05 120.163 1.63 -R2Q C07 C06 C05 119.636 1.64 -R2Q C06 C07 C08 121.971 1.50 -R2Q C06 C07 H101 119.125 1.50 -R2Q C08 C07 H101 118.904 1.50 -R2Q C07 C08 C09 119.621 1.50 -R2Q C07 C08 H111 120.703 1.50 -R2Q C09 C08 H111 119.676 1.50 -R2Q C08 C09 N04 118.228 1.50 -R2Q C08 C09 N01 131.115 1.50 -R2Q N04 C09 N01 110.657 1.50 -R2Q C02 C10 C15 120.828 1.50 -R2Q C02 C10 C11 120.828 1.50 -R2Q C15 C10 C11 118.344 1.50 -R2Q C10 C11 C12 120.590 1.50 -R2Q C10 C11 H191 119.628 1.50 -R2Q C12 C11 H191 119.782 1.50 -R2Q C11 C12 C13 120.307 1.50 -R2Q C11 C12 H201 119.746 1.50 -R2Q C13 C12 H201 119.947 1.50 -R2Q C14 C13 C12 119.863 1.50 -R2Q C14 C13 H211 120.069 1.50 -R2Q C12 C13 H211 120.069 1.50 -R2Q C15 C14 C13 120.307 1.50 -R2Q C15 C14 H221 119.746 1.50 -R2Q C13 C14 H221 119.947 1.50 -R2Q C10 C15 C14 120.590 1.50 -R2Q C10 C15 H231 119.628 1.50 -R2Q C14 C15 H231 119.782 1.50 -R2Q C21 C16 C17 118.122 1.50 -R2Q C21 C16 C06 120.939 1.52 -R2Q C17 C16 C06 120.939 1.52 -R2Q C18 C17 C16 120.634 1.50 -R2Q C18 C17 H081 120.012 1.50 -R2Q C16 C17 H081 119.354 1.50 -R2Q C19 C18 C22 120.157 1.50 -R2Q C19 C18 C17 119.836 1.50 -R2Q C22 C18 C17 120.007 1.50 -R2Q C20 C19 C18 119.658 1.50 -R2Q C20 C19 H041 119.931 1.50 -R2Q C18 C19 H041 120.411 1.50 -R2Q C19 C20 C21 120.393 1.50 -R2Q C19 C20 H051 119.810 1.50 -R2Q C21 C20 H051 119.797 1.50 -R2Q C20 C21 C16 121.358 1.50 -R2Q C20 C21 H061 119.400 1.50 -R2Q C16 C21 H061 119.242 1.50 -R2Q C18 C22 N23 177.968 1.50 -R2Q C09 N01 C02 105.315 1.50 -R2Q C05 N04 C09 121.648 1.50 -R2Q C05 N04 C03 131.382 1.70 -R2Q C09 N04 C03 106.970 1.50 +R2Q N01 C02 C03 109.496 2.03 +R2Q N01 C02 C10 120.481 1.50 +R2Q C03 C02 C10 130.023 3.00 +R2Q N04 C03 C02 107.155 1.61 +R2Q N04 C03 H151 126.871 1.50 +R2Q C02 C03 H151 125.974 3.00 +R2Q C06 C05 N04 119.978 3.00 +R2Q C06 C05 H171 120.121 1.50 +R2Q N04 C05 H171 119.908 3.00 +R2Q C16 C06 C07 118.086 3.00 +R2Q C16 C06 C05 122.427 3.00 +R2Q C07 C06 C05 119.487 3.00 +R2Q C06 C07 C08 119.841 1.50 +R2Q C06 C07 H101 119.740 1.73 +R2Q C08 C07 H101 120.419 1.50 +R2Q C07 C08 C09 119.616 1.50 +R2Q C07 C08 H111 120.548 1.50 +R2Q C09 C08 H111 119.836 1.50 +R2Q C08 C09 N04 119.528 3.00 +R2Q C08 C09 N01 130.904 3.00 +R2Q N04 C09 N01 109.568 1.55 +R2Q C02 C10 C15 120.826 1.50 +R2Q C02 C10 C11 120.826 1.50 +R2Q C15 C10 C11 118.348 1.50 +R2Q C10 C11 C12 120.586 1.50 +R2Q C10 C11 H191 119.638 1.50 +R2Q C12 C11 H191 119.776 1.50 +R2Q C11 C12 C13 120.307 1.50 +R2Q C11 C12 H201 119.748 1.50 +R2Q C13 C12 H201 119.945 1.50 +R2Q C14 C13 C12 119.866 1.50 +R2Q C14 C13 H211 120.067 1.50 +R2Q C12 C13 H211 120.067 1.50 +R2Q C15 C14 C13 120.307 1.50 +R2Q C15 C14 H221 119.748 1.50 +R2Q C13 C14 H221 119.945 1.50 +R2Q C10 C15 C14 120.586 1.50 +R2Q C10 C15 H231 119.638 1.50 +R2Q C14 C15 H231 119.776 1.50 +R2Q C21 C16 C17 118.639 1.50 +R2Q C21 C16 C06 120.680 1.50 +R2Q C17 C16 C06 120.680 1.50 +R2Q C18 C17 C16 120.531 1.50 +R2Q C18 C17 H081 120.019 1.50 +R2Q C16 C17 H081 119.451 1.50 +R2Q C19 C18 C22 120.238 1.50 +R2Q C19 C18 C17 119.669 1.50 +R2Q C22 C18 C17 120.093 1.50 +R2Q C20 C19 C18 119.338 1.50 +R2Q C20 C19 H041 120.117 1.50 +R2Q C18 C19 H041 120.546 1.50 +R2Q C19 C20 C21 120.765 1.50 +R2Q C19 C20 H051 119.645 1.50 +R2Q C21 C20 H051 119.590 1.50 +R2Q C20 C21 C16 121.058 1.50 +R2Q C20 C21 H061 119.562 1.50 +R2Q C16 C21 H061 119.380 1.50 +R2Q C18 C22 N23 180.000 3.00 +R2Q C09 N01 C02 106.639 3.00 +R2Q C05 N04 C09 121.544 1.50 +R2Q C05 N04 C03 131.314 1.99 +R2Q C09 N04 C03 107.142 1.50 loop_ _chem_comp_tor.comp_id @@ -186,76 +228,114 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R2Q const_77 N01 C02 C03 N04 0.000 10.0 2 -R2Q const_sp2_sp2_1 C03 C02 N01 C09 0.000 5.0 2 -R2Q sp2_sp2_7 N01 C02 C10 C15 0.000 5.0 2 -R2Q const_37 C12 C13 C14 C15 0.000 10.0 2 -R2Q const_33 C13 C14 C15 C10 0.000 10.0 2 -R2Q const_69 C21 C16 C17 C18 0.000 10.0 2 -R2Q const_49 C17 C16 C21 C20 0.000 10.0 2 -R2Q const_66 C16 C17 C18 C22 180.000 10.0 2 -R2Q const_63 C22 C18 C19 C20 180.000 10.0 2 -R2Q other_tor_1 N23 C22 C18 C19 90.000 10.0 1 -R2Q const_57 C18 C19 C20 C21 0.000 10.0 2 -R2Q const_53 C19 C20 C21 C16 0.000 10.0 2 -R2Q const_10 C02 C03 N04 C05 180.000 10.0 2 -R2Q const_73 C06 C05 N04 C09 0.000 10.0 2 -R2Q const_14 N04 C05 C06 C16 180.000 10.0 2 -R2Q sp2_sp2_1 C07 C06 C16 C21 180.000 5.0 2 -R2Q const_19 C16 C06 C07 C08 180.000 10.0 2 -R2Q const_21 C06 C07 C08 C09 0.000 10.0 2 -R2Q const_25 C07 C08 C09 N04 0.000 10.0 2 -R2Q const_sp2_sp2_4 C08 C09 N01 C02 180.000 5.0 2 -R2Q const_sp2_sp2_5 C08 C09 N04 C05 0.000 5.0 2 -R2Q const_31 C02 C10 C15 C14 180.000 10.0 2 -R2Q const_83 C02 C10 C11 C12 180.000 10.0 2 -R2Q const_45 C10 C11 C12 C13 0.000 10.0 2 -R2Q const_41 C11 C12 C13 C14 0.000 10.0 2 +R2Q const_0 N01 C02 C03 N04 0.000 0.0 1 +R2Q const_1 C03 C02 N01 C09 0.000 0.0 1 +R2Q sp2_sp2_1 N01 C02 C10 C15 0.000 5.0 2 +R2Q const_2 C12 C13 C14 C15 0.000 0.0 1 +R2Q const_3 C13 C14 C15 C10 0.000 0.0 1 +R2Q const_4 C21 C16 C17 C18 0.000 0.0 1 +R2Q const_5 C17 C16 C21 C20 0.000 0.0 1 +R2Q const_6 C16 C17 C18 C22 180.000 0.0 1 +R2Q const_7 C22 C18 C19 C20 180.000 0.0 1 +R2Q const_8 C18 C19 C20 C21 0.000 0.0 1 +R2Q const_9 C19 C20 C21 C16 0.000 0.0 1 +R2Q const_10 C02 C03 N04 C05 180.000 0.0 1 +R2Q sp2_sp2_2 C06 C05 N04 C09 0.000 5.0 1 +R2Q sp2_sp2_3 N04 C05 C06 C16 180.000 5.0 1 +R2Q sp2_sp2_4 C07 C06 C16 C21 180.000 5.0 2 +R2Q sp2_sp2_5 C16 C06 C07 C08 180.000 5.0 1 +R2Q sp2_sp2_6 C06 C07 C08 C09 0.000 5.0 1 +R2Q sp2_sp2_7 C07 C08 C09 N04 0.000 5.0 1 +R2Q const_11 C08 C09 N01 C02 180.000 0.0 1 +R2Q const_12 C08 C09 N04 C05 0.000 0.0 1 +R2Q const_13 C02 C10 C15 C14 180.000 0.0 1 +R2Q const_14 C02 C10 C11 C12 180.000 0.0 1 +R2Q const_15 C10 C11 C12 C13 0.000 0.0 1 +R2Q const_16 C11 C12 C13 C14 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -R2Q plan-1 C02 0.020 -R2Q plan-1 C03 0.020 -R2Q plan-1 C05 0.020 -R2Q plan-1 C06 0.020 -R2Q plan-1 C07 0.020 -R2Q plan-1 C08 0.020 -R2Q plan-1 C09 0.020 -R2Q plan-1 C10 0.020 -R2Q plan-1 C16 0.020 -R2Q plan-1 H101 0.020 -R2Q plan-1 H111 0.020 +R2Q plan-1 C02 0.020 +R2Q plan-1 C03 0.020 +R2Q plan-1 C05 0.020 +R2Q plan-1 C08 0.020 +R2Q plan-1 C09 0.020 +R2Q plan-1 C10 0.020 R2Q plan-1 H151 0.020 -R2Q plan-1 H171 0.020 -R2Q plan-1 N01 0.020 -R2Q plan-1 N04 0.020 -R2Q plan-2 C02 0.020 -R2Q plan-2 C10 0.020 -R2Q plan-2 C11 0.020 -R2Q plan-2 C12 0.020 -R2Q plan-2 C13 0.020 -R2Q plan-2 C14 0.020 -R2Q plan-2 C15 0.020 +R2Q plan-1 N01 0.020 +R2Q plan-1 N04 0.020 +R2Q plan-2 C02 0.020 +R2Q plan-2 C10 0.020 +R2Q plan-2 C11 0.020 +R2Q plan-2 C12 0.020 +R2Q plan-2 C13 0.020 +R2Q plan-2 C14 0.020 +R2Q plan-2 C15 0.020 R2Q plan-2 H191 0.020 R2Q plan-2 H201 0.020 R2Q plan-2 H211 0.020 R2Q plan-2 H221 0.020 R2Q plan-2 H231 0.020 -R2Q plan-3 C06 0.020 -R2Q plan-3 C16 0.020 -R2Q plan-3 C17 0.020 -R2Q plan-3 C18 0.020 -R2Q plan-3 C19 0.020 -R2Q plan-3 C20 0.020 -R2Q plan-3 C21 0.020 -R2Q plan-3 C22 0.020 +R2Q plan-3 C06 0.020 +R2Q plan-3 C16 0.020 +R2Q plan-3 C17 0.020 +R2Q plan-3 C18 0.020 +R2Q plan-3 C19 0.020 +R2Q plan-3 C20 0.020 +R2Q plan-3 C21 0.020 +R2Q plan-3 C22 0.020 R2Q plan-3 H041 0.020 R2Q plan-3 H051 0.020 R2Q plan-3 H061 0.020 R2Q plan-3 H081 0.020 +R2Q plan-4 C05 0.020 +R2Q plan-4 C06 0.020 +R2Q plan-4 H171 0.020 +R2Q plan-4 N04 0.020 +R2Q plan-5 C05 0.020 +R2Q plan-5 C06 0.020 +R2Q plan-5 C07 0.020 +R2Q plan-5 C16 0.020 +R2Q plan-6 C06 0.020 +R2Q plan-6 C07 0.020 +R2Q plan-6 C08 0.020 +R2Q plan-6 H101 0.020 +R2Q plan-7 C07 0.020 +R2Q plan-7 C08 0.020 +R2Q plan-7 C09 0.020 +R2Q plan-7 H111 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +R2Q ring-1 C02 YES +R2Q ring-1 C03 YES +R2Q ring-1 C09 YES +R2Q ring-1 N01 YES +R2Q ring-1 N04 YES +R2Q ring-2 C10 YES +R2Q ring-2 C11 YES +R2Q ring-2 C12 YES +R2Q ring-2 C13 YES +R2Q ring-2 C14 YES +R2Q ring-2 C15 YES +R2Q ring-3 C16 YES +R2Q ring-3 C17 YES +R2Q ring-3 C18 YES +R2Q ring-3 C19 YES +R2Q ring-3 C20 YES +R2Q ring-3 C21 YES +R2Q ring-4 C05 NO +R2Q ring-4 C06 NO +R2Q ring-4 C07 NO +R2Q ring-4 C08 NO +R2Q ring-4 C09 NO +R2Q ring-4 N04 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -263,19 +343,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -R2Q InChI InChI 1.03 InChI=1S/C20H13N3/c21-12-15-5-4-8-17(11-15)18-9-10-20-22-19(14-23(20)13-18)16-6-2-1-3-7-16/h1-11,13-14H -R2Q InChIKey InChI 1.03 ZIPMVBBAKJZVIG-UHFFFAOYSA-N -R2Q SMILES_CANONICAL CACTVS 3.385 N#Cc1cccc(c1)c2ccc3nc(cn3c2)c4ccccc4 -R2Q SMILES CACTVS 3.385 N#Cc1cccc(c1)c2ccc3nc(cn3c2)c4ccccc4 -R2Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1ccc(cc1)c2cn3cc(ccc3n2)c4cccc(c4)C#N -R2Q SMILES "OpenEye OEToolkits" 2.0.7 c1ccc(cc1)c2cn3cc(ccc3n2)c4cccc(c4)C#N +R2Q InChI InChI 1.03 "InChI=1S/C20H13N3/c21-12-15-5-4-8-17(11-15)18-9-10-20-22-19(14-23(20)13-18)16-6-2-1-3-7-16/h1-11,13-14H" +R2Q InChIKey InChI 1.03 ZIPMVBBAKJZVIG-UHFFFAOYSA-N +R2Q SMILES_CANONICAL CACTVS 3.385 "N#Cc1cccc(c1)c2ccc3nc(cn3c2)c4ccccc4" +R2Q SMILES CACTVS 3.385 "N#Cc1cccc(c1)c2ccc3nc(cn3c2)c4ccccc4" +R2Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2cn3cc(ccc3n2)c4cccc(c4)C#N" +R2Q SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2cn3cc(ccc3n2)c4cccc(c4)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -R2Q acedrg 243 "dictionary generator" -R2Q acedrg_database 11 "data source" -R2Q rdkit 2017.03.2 "Chemoinformatics tool" -R2Q refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R2Q acedrg 326 "dictionary generator" +R2Q acedrg_database 12 "data source" +R2Q rdkit 2023.03.3 "Chemoinformatics tool" +R2Q servalcat 0.4.120 'optimization tool' diff --git a/r/R4Y.cif b/r/R4Y.cif index c47580752..ccc136b4a 100644 --- a/r/R4Y.cif +++ b/r/R4Y.cif @@ -7,135 +7,192 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -R4Y R4Y (1S,2S)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide NON-POLYMER 51 30 . +R4Y R4Y "(1S,2S)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide" NON-POLYMER 51 30 . data_comp_R4Y loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R4Y N3 N NH1 0 9.215 -11.098 15.953 -R4Y C4 C CH2 0 5.483 -10.350 19.137 -R4Y N2 N NRD5 0 7.723 -11.321 19.212 -R4Y C7 C CR16 0 9.943 -9.867 12.702 -R4Y C6 C CR6 0 9.235 -10.255 14.854 -R4Y C9 C CR6 0 8.607 -8.243 13.841 -R4Y C13 C CT 0 6.956 -4.942 13.544 -R4Y C8 C CR6 0 9.305 -8.639 12.682 -R4Y N5 N NRD6 0 8.592 -9.072 14.922 -R4Y C18 C CH1 0 3.242 -3.003 12.239 -R4Y C16 C CH1 0 3.774 -4.252 11.603 -R4Y C19 C CSP 0 2.921 -1.874 11.391 -R4Y C1 C CR15 0 8.724 -11.524 18.368 -R4Y C2 C CR5 0 8.399 -11.051 17.097 -R4Y C3 C CR15 0 7.118 -10.545 17.211 -R4Y N1 N NR5 0 6.743 -10.722 18.496 -R4Y C5 C CH2 0 5.659 -9.231 20.138 -R4Y O1 O OH1 0 6.274 -8.110 19.531 -R4Y N4 N NRD6 0 9.915 -10.673 13.770 -R4Y N6 N NR5 0 7.930 -7.060 13.963 -R4Y C10 C CH2 0 7.239 -6.707 15.213 -R4Y C11 C CH1 0 6.555 -5.386 14.929 -R4Y C12 C CH2 0 7.415 -4.167 14.753 -R4Y C14 C CH2 0 7.806 -6.037 12.916 -R4Y N7 N NH1 0 5.929 -4.412 12.651 -R4Y C15 C C 0 4.799 -5.064 12.332 -R4Y O2 O O 0 4.609 -6.252 12.596 -R4Y C17 C CH2 0 2.382 -4.223 12.166 -R4Y N8 N NSP 0 2.669 -1.017 10.668 -R4Y F1 F F 0 9.366 -7.867 11.578 -R4Y H11 H H 0 9.794 -11.756 15.947 -R4Y H6 H H 0 5.119 -11.136 19.596 -R4Y H7 H H 0 4.850 -10.065 18.445 -R4Y H12 H H 0 10.413 -10.152 11.944 -R4Y H3 H H 0 3.593 -2.767 13.109 -R4Y H2 H H 0 3.848 -4.251 10.621 -R4Y H4 H H 0 9.535 -11.937 18.636 -R4Y H5 H H 0 6.599 -10.145 16.531 -R4Y H9 H H 0 6.209 -9.539 20.880 -R4Y H8 H H 0 4.791 -8.970 20.494 -R4Y H10 H H 0 5.732 -7.772 18.975 -R4Y H14 H H 0 6.579 -7.392 15.451 -R4Y H13 H H 0 7.879 -6.616 15.949 -R4Y H1 H H 0 5.629 -5.268 15.208 -R4Y H15 H H 0 7.003 -3.277 14.920 -R4Y H16 H H 0 8.374 -4.231 15.011 -R4Y H18 H H 0 8.685 -5.687 12.664 -R4Y H17 H H 0 7.367 -6.403 12.121 -R4Y H19 H H 0 6.058 -3.624 12.297 -R4Y H20 H H 0 1.633 -4.200 11.537 -R4Y H21 H H 0 2.217 -4.699 13.006 +R4Y N3 N1 N NH1 0 9.132 -11.201 15.954 +R4Y C4 C1 C CH2 0 5.578 -10.295 19.270 +R4Y N2 N2 N N20 0 7.529 -11.753 19.097 +R4Y C7 C2 C CR16 0 10.078 -9.852 12.820 +R4Y C6 C3 C CR6 0 9.224 -10.300 14.903 +R4Y C9 C4 C CR6 0 8.659 -8.261 13.935 +R4Y C13 C5 C CT 0 6.827 -5.025 13.701 +R4Y C8 C6 C CR6 0 9.452 -8.624 12.800 +R4Y N5 N3 N N20 0 8.580 -9.129 14.963 +R4Y C18 C7 C CH1 0 2.989 -3.118 12.265 +R4Y C16 C8 C CH1 0 3.754 -4.219 11.558 +R4Y C19 C9 C CSP 0 2.765 -1.865 11.589 +R4Y C1 C10 C CR15 0 8.476 -11.988 18.197 +R4Y C2 C11 C CR5 0 8.290 -11.195 17.062 +R4Y C3 C12 C CR15 0 7.175 -10.433 17.325 +R4Y N1 N4 N NH0 0 6.744 -10.795 18.539 +R4Y C5 C13 C CH2 0 5.753 -8.880 19.762 +R4Y O1 O1 O OH1 0 5.703 -7.947 18.695 +R4Y N4 N5 N N20 0 9.970 -10.692 13.855 +R4Y N6 N6 N NH0 0 7.974 -7.081 14.099 +R4Y C10 C14 C CH2 0 7.335 -6.726 15.398 +R4Y C11 C15 C CH1 0 6.519 -5.489 15.118 +R4Y C12 C16 C CH2 0 7.221 -4.186 14.899 +R4Y C14 C17 C CH2 0 7.810 -6.006 13.086 +R4Y N7 N7 N NH1 0 5.838 -4.492 12.764 +R4Y C15 C18 C C 0 4.704 -5.093 12.360 +R4Y O2 O2 O O 0 4.437 -6.259 12.624 +R4Y C17 C19 C CH2 0 2.275 -4.329 11.782 +R4Y N8 N8 N NSP 0 2.589 -0.877 11.056 +R4Y F1 F1 F F 0 9.591 -7.809 11.731 +R4Y H11 H11 H H 0 9.677 -11.880 15.937 +R4Y H6 H6 H H 0 5.404 -10.880 20.036 +R4Y H7 H7 H H 0 4.797 -10.332 18.682 +R4Y H12 H12 H H 0 10.600 -10.109 12.080 +R4Y H3 H3 H H 0 3.103 -3.044 13.247 +R4Y H2 H2 H H 0 4.042 -3.985 10.643 +R4Y H4 H4 H H 0 9.167 -12.624 18.337 +R4Y H5 H5 H H 0 6.752 -9.786 16.780 +R4Y H9 H9 H H 0 6.612 -8.798 20.219 +R4Y H8 H8 H H 0 5.050 -8.667 20.404 +R4Y H10 H10 H H 0 4.905 -7.872 18.414 +R4Y H14 H14 H H 0 8.013 -6.551 16.080 +R4Y H13 H13 H H 0 6.756 -7.448 15.711 +R4Y H1 H1 H H 0 5.597 -5.441 15.455 +R4Y H15 H15 H H 0 6.706 -3.351 15.067 +R4Y H16 H16 H H 0 8.188 -4.128 15.126 +R4Y H18 H18 H H 0 8.668 -5.569 12.903 +R4Y H17 H17 H H 0 7.457 -6.371 12.248 +R4Y H19 H19 H H 0 6.021 -3.685 12.477 +R4Y H20 H20 H H 0 1.964 -4.969 12.454 +R4Y H21 H21 H H 0 1.689 -4.230 11.006 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R4Y N3 N(C[5a]C[5a]2)(C[6a]N[6a]2)(H) +R4Y C4 C(N[5a]C[5a]N[5a])(CHHO)(H)2 +R4Y N2 N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|H<1>,1|N<3>} +R4Y C7 C[6a](C[6a]C[6a]F)(N[6a]C[6a])(H){1|N<2>,2|N<3>} +R4Y C6 C[6a](N[6a]C[6a])2(NC[5a]H){1|C<3>,1|H<1>,1|N<3>} +R4Y C9 C[6a](C[6a]C[6a]F)(N[6a]C[6a])(N[5]C[5]2){1|N<2>,1|N<3>,2|C<4>,5|H<1>} +R4Y C13 C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(NCH){1|C<3>,2|H<1>} +R4Y C8 C[6a](C[6a]N[6a]N[5])(C[6a]N[6a]H)(F){1|C<3>,2|C<4>} +R4Y N5 N[6a](C[6a]C[6a]N[5])(C[6a]N[6a]N){1|C<3>,1|F<1>,2|C<4>} +R4Y C18 C[3](C[3]C[3]CH)(C[3]C[3]HH)(CN)(H) +R4Y C16 C[3](C[3]C[3]CH)(C[3]C[3]HH)(CNO)(H) +R4Y C19 C(C[3]C[3]2H)(N) +R4Y C1 C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<4>,1|H<1>} +R4Y C2 C[5a](C[5a]N[5a]H)2(NC[6a]H){1|C<4>} +R4Y C3 C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(H){1|H<1>} +R4Y N1 N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH){1|H<1>,1|N<3>} +R4Y C5 C(CN[5a]HH)(OH)(H)2 +R4Y O1 O(CCHH)(H) +R4Y N4 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){1|C<3>,1|F<1>} +R4Y N6 N[5](C[6a]C[6a]N[6a])(C[5]C[3,5]HH)2{1|C<4>,1|F<1>,1|H<1>,1|N<3>,2|C<3>} +R4Y C10 C[5](C[3,5]C[3,5]C[3]H)(N[5]C[6a]C[5])(H)2{1|C<3>,1|N<2>,1|N<3>,4|H<1>} +R4Y C11 C[3,5](C[3,5]C[3]C[5]N)(C[3]C[3,5]HH)(C[5]N[5]HH)(H){1|C<3>,2|H<1>} +R4Y C12 C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(H)2{1|N<3>,4|H<1>} +R4Y C14 C[5](C[3,5]C[3,5]C[3]N)(N[5]C[6a]C[5])(H)2{1|C<3>,1|N<2>,5|H<1>} +R4Y N7 N(C[3,5]C[3,5]C[3]C[5])(CC[3]O)(H) +R4Y C15 C(C[3]C[3]2H)(NC[3,5]H)(O) +R4Y O2 O(CC[3]N) +R4Y C17 C[3](C[3]C[3]CH)2(H)2 +R4Y N8 N(CC[3]) +R4Y F1 F(C[6a]C[6a]2) +R4Y H11 H(NC[5a]C[6a]) +R4Y H6 H(CN[5a]CH) +R4Y H7 H(CN[5a]CH) +R4Y H12 H(C[6a]C[6a]N[6a]) +R4Y H3 H(C[3]C[3]2C) +R4Y H2 H(C[3]C[3]2C) +R4Y H4 H(C[5a]C[5a]N[5a]) +R4Y H5 H(C[5a]C[5a]N[5a]) +R4Y H9 H(CCHO) +R4Y H8 H(CCHO) +R4Y H10 H(OC) +R4Y H14 H(C[5]C[3,5]N[5]H) +R4Y H13 H(C[5]C[3,5]N[5]H) +R4Y H1 H(C[3,5]C[3,5]C[3]C[5]) +R4Y H15 H(C[3]C[3,5]2H) +R4Y H16 H(C[3]C[3,5]2H) +R4Y H18 H(C[5]C[3,5]N[5]H) +R4Y H17 H(C[5]C[3,5]N[5]H) +R4Y H19 H(NC[3,5]C) +R4Y H20 H(C[3]C[3]2H) +R4Y H21 H(C[3]C[3]2H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R4Y C16 C17 SINGLE n 1.502 0.0122 1.502 0.0122 -R4Y C18 C17 SINGLE n 1.495 0.0116 1.495 0.0116 -R4Y C8 F1 SINGLE n 1.348 0.0100 1.348 0.0100 -R4Y C18 C16 SINGLE n 1.498 0.0200 1.498 0.0200 -R4Y C16 C15 SINGLE n 1.496 0.0111 1.496 0.0111 -R4Y C19 N8 TRIPLE n 1.149 0.0200 1.149 0.0200 -R4Y C18 C19 SINGLE n 1.448 0.0100 1.448 0.0100 -R4Y N7 C15 SINGLE n 1.335 0.0130 1.335 0.0130 -R4Y C13 N7 SINGLE n 1.447 0.0200 1.447 0.0200 -R4Y C15 O2 DOUBLE n 1.230 0.0100 1.230 0.0100 -R4Y C13 C14 SINGLE n 1.523 0.0100 1.523 0.0100 -R4Y N6 C14 SINGLE n 1.464 0.0100 1.464 0.0100 -R4Y C7 C8 DOUBLE y 1.378 0.0116 1.378 0.0116 -R4Y C9 C8 SINGLE y 1.395 0.0120 1.395 0.0120 -R4Y C7 N4 SINGLE y 1.334 0.0100 1.334 0.0100 -R4Y C13 C12 SINGLE n 1.510 0.0145 1.510 0.0145 -R4Y C13 C11 SINGLE n 1.523 0.0197 1.523 0.0197 -R4Y C9 N6 SINGLE n 1.356 0.0100 1.356 0.0100 -R4Y N6 C10 SINGLE n 1.464 0.0100 1.464 0.0100 -R4Y C9 N5 DOUBLE y 1.351 0.0159 1.351 0.0159 -R4Y C6 N4 DOUBLE y 1.342 0.0100 1.342 0.0100 -R4Y C11 C12 SINGLE n 1.498 0.0200 1.498 0.0200 -R4Y C10 C11 SINGLE n 1.516 0.0134 1.516 0.0134 -R4Y C6 N5 SINGLE y 1.343 0.0119 1.343 0.0119 -R4Y N3 C6 SINGLE n 1.369 0.0200 1.369 0.0200 -R4Y N3 C2 SINGLE n 1.401 0.0149 1.401 0.0149 -R4Y C2 C3 DOUBLE y 1.390 0.0200 1.390 0.0200 -R4Y C1 C2 SINGLE y 1.396 0.0200 1.396 0.0200 -R4Y C3 N1 SINGLE y 1.352 0.0109 1.352 0.0109 -R4Y N2 C1 DOUBLE y 1.323 0.0100 1.323 0.0100 -R4Y N2 N1 SINGLE y 1.351 0.0100 1.351 0.0100 -R4Y C4 N1 SINGLE n 1.462 0.0100 1.462 0.0100 -R4Y C4 C5 SINGLE n 1.511 0.0100 1.511 0.0100 -R4Y C5 O1 SINGLE n 1.415 0.0100 1.415 0.0100 -R4Y N3 H11 SINGLE n 1.016 0.0100 0.875 0.0200 -R4Y C4 H6 SINGLE n 1.089 0.0100 0.980 0.0200 -R4Y C4 H7 SINGLE n 1.089 0.0100 0.980 0.0200 -R4Y C7 H12 SINGLE n 1.082 0.0130 0.936 0.0100 -R4Y C18 H3 SINGLE n 1.089 0.0100 0.967 0.0161 -R4Y C16 H2 SINGLE n 1.089 0.0100 0.985 0.0195 -R4Y C1 H4 SINGLE n 1.082 0.0130 0.949 0.0120 -R4Y C3 H5 SINGLE n 1.082 0.0130 0.945 0.0191 -R4Y C5 H9 SINGLE n 1.089 0.0100 0.974 0.0132 -R4Y C5 H8 SINGLE n 1.089 0.0100 0.974 0.0132 -R4Y O1 H10 SINGLE n 0.970 0.0120 0.846 0.0200 -R4Y C10 H14 SINGLE n 1.089 0.0100 0.980 0.0174 -R4Y C10 H13 SINGLE n 1.089 0.0100 0.980 0.0174 -R4Y C11 H1 SINGLE n 1.089 0.0100 0.974 0.0200 -R4Y C12 H15 SINGLE n 1.089 0.0100 0.995 0.0100 -R4Y C12 H16 SINGLE n 1.089 0.0100 0.995 0.0100 -R4Y C14 H18 SINGLE n 1.089 0.0100 0.980 0.0174 -R4Y C14 H17 SINGLE n 1.089 0.0100 0.980 0.0174 -R4Y N7 H19 SINGLE n 1.016 0.0100 0.872 0.0200 -R4Y C17 H20 SINGLE n 1.089 0.0100 0.979 0.0179 -R4Y C17 H21 SINGLE n 1.089 0.0100 0.979 0.0179 +R4Y C16 C17 SINGLE n 1.500 0.0154 1.500 0.0154 +R4Y C18 C17 SINGLE n 1.490 0.0174 1.490 0.0174 +R4Y C8 F1 SINGLE n 1.351 0.0103 1.351 0.0103 +R4Y C18 C16 SINGLE n 1.511 0.0160 1.511 0.0160 +R4Y C16 C15 SINGLE n 1.501 0.0200 1.501 0.0200 +R4Y C19 N8 TRIPLE n 1.136 0.0200 1.136 0.0200 +R4Y C18 C19 SINGLE n 1.442 0.0100 1.442 0.0100 +R4Y N7 C15 SINGLE n 1.337 0.0100 1.337 0.0100 +R4Y C13 N7 SINGLE n 1.441 0.0198 1.441 0.0198 +R4Y C15 O2 DOUBLE n 1.220 0.0149 1.220 0.0149 +R4Y C13 C14 SINGLE n 1.515 0.0149 1.515 0.0149 +R4Y N6 C14 SINGLE n 1.474 0.0150 1.474 0.0150 +R4Y C7 C8 DOUBLE y 1.378 0.0150 1.378 0.0150 +R4Y C9 C8 SINGLE y 1.419 0.0140 1.419 0.0140 +R4Y C7 N4 SINGLE y 1.336 0.0133 1.336 0.0133 +R4Y C13 C12 SINGLE n 1.510 0.0200 1.510 0.0200 +R4Y C13 C11 SINGLE n 1.525 0.0179 1.525 0.0179 +R4Y C9 N6 SINGLE n 1.359 0.0100 1.359 0.0100 +R4Y N6 C10 SINGLE n 1.474 0.0150 1.474 0.0150 +R4Y C9 N5 DOUBLE y 1.345 0.0131 1.345 0.0131 +R4Y C6 N4 DOUBLE y 1.344 0.0100 1.344 0.0100 +R4Y C11 C12 SINGLE n 1.493 0.0100 1.493 0.0100 +R4Y C10 C11 SINGLE n 1.507 0.0100 1.507 0.0100 +R4Y C6 N5 SINGLE y 1.338 0.0100 1.338 0.0100 +R4Y N3 C6 SINGLE n 1.372 0.0162 1.372 0.0162 +R4Y N3 C2 SINGLE n 1.370 0.0200 1.370 0.0200 +R4Y C2 C3 DOUBLE y 1.375 0.0100 1.375 0.0100 +R4Y C1 C2 SINGLE y 1.393 0.0200 1.393 0.0200 +R4Y C3 N1 SINGLE y 1.339 0.0128 1.339 0.0128 +R4Y N2 C1 DOUBLE y 1.326 0.0100 1.326 0.0100 +R4Y N2 N1 SINGLE y 1.356 0.0169 1.356 0.0169 +R4Y C4 N1 SINGLE n 1.461 0.0100 1.461 0.0100 +R4Y C4 C5 SINGLE n 1.506 0.0100 1.506 0.0100 +R4Y C5 O1 SINGLE n 1.416 0.0100 1.416 0.0100 +R4Y N3 H11 SINGLE n 1.013 0.0120 0.868 0.0200 +R4Y C4 H6 SINGLE n 1.092 0.0100 0.979 0.0105 +R4Y C4 H7 SINGLE n 1.092 0.0100 0.979 0.0105 +R4Y C7 H12 SINGLE n 1.085 0.0150 0.941 0.0106 +R4Y C18 H3 SINGLE n 1.092 0.0100 0.991 0.0200 +R4Y C16 H2 SINGLE n 1.092 0.0100 0.987 0.0200 +R4Y C1 H4 SINGLE n 1.085 0.0150 0.950 0.0144 +R4Y C3 H5 SINGLE n 1.085 0.0150 0.947 0.0146 +R4Y C5 H9 SINGLE n 1.092 0.0100 0.976 0.0153 +R4Y C5 H8 SINGLE n 1.092 0.0100 0.976 0.0153 +R4Y O1 H10 SINGLE n 0.972 0.0180 0.846 0.0200 +R4Y C10 H14 SINGLE n 1.092 0.0100 0.977 0.0100 +R4Y C10 H13 SINGLE n 1.092 0.0100 0.977 0.0100 +R4Y C11 H1 SINGLE n 1.092 0.0100 0.983 0.0200 +R4Y C12 H15 SINGLE n 1.092 0.0100 0.995 0.0100 +R4Y C12 H16 SINGLE n 1.092 0.0100 0.995 0.0100 +R4Y C14 H18 SINGLE n 1.092 0.0100 0.980 0.0188 +R4Y C14 H17 SINGLE n 1.092 0.0100 0.980 0.0188 +R4Y N7 H19 SINGLE n 1.013 0.0120 0.871 0.0200 +R4Y C17 H20 SINGLE n 1.092 0.0100 0.978 0.0134 +R4Y C17 H21 SINGLE n 1.092 0.0100 0.978 0.0134 loop_ _chem_comp_angle.comp_id @@ -144,107 +201,107 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R4Y C6 N3 C2 126.426 3.00 -R4Y C6 N3 H11 116.619 1.50 -R4Y C2 N3 H11 116.955 2.82 -R4Y N1 C4 C5 112.175 1.50 -R4Y N1 C4 H6 108.839 1.50 -R4Y N1 C4 H7 108.839 1.50 -R4Y C5 C4 H6 109.183 1.50 -R4Y C5 C4 H7 109.183 1.50 -R4Y H6 C4 H7 109.318 3.00 -R4Y C1 N2 N1 104.972 1.50 -R4Y C8 C7 N4 121.352 1.50 -R4Y C8 C7 H12 119.836 1.50 -R4Y N4 C7 H12 118.812 1.50 -R4Y N4 C6 N5 124.178 1.50 -R4Y N4 C6 N3 117.911 2.61 -R4Y N5 C6 N3 117.911 2.61 -R4Y C8 C9 N6 121.093 1.50 -R4Y C8 C9 N5 121.268 1.50 -R4Y N6 C9 N5 117.639 1.50 -R4Y N7 C13 C14 109.471 3.00 -R4Y N7 C13 C12 117.927 2.52 -R4Y N7 C13 C11 117.927 2.52 -R4Y C14 C13 C12 118.459 3.00 -R4Y C14 C13 C11 108.186 1.62 -R4Y C12 C13 C11 59.812 1.50 -R4Y F1 C8 C7 121.563 1.51 -R4Y F1 C8 C9 120.357 1.50 -R4Y C7 C8 C9 118.080 1.50 -R4Y C9 N5 C6 118.444 1.50 -R4Y C17 C18 C16 60.077 2.22 -R4Y C17 C18 C19 118.441 1.96 -R4Y C17 C18 H3 116.559 1.82 -R4Y C16 C18 C19 118.441 1.96 -R4Y C16 C18 H3 116.814 1.94 -R4Y C19 C18 H3 114.348 1.50 -R4Y C17 C16 C18 60.077 2.22 -R4Y C17 C16 C15 117.574 1.59 -R4Y C17 C16 H2 116.470 1.50 -R4Y C18 C16 C15 118.746 2.87 -R4Y C18 C16 H2 116.814 1.94 -R4Y C15 C16 H2 115.904 1.65 -R4Y N8 C19 C18 176.886 1.93 -R4Y C2 C1 N2 110.139 1.50 -R4Y C2 C1 H4 127.402 2.33 -R4Y N2 C1 H4 122.458 2.56 -R4Y N3 C2 C3 126.448 3.00 -R4Y N3 C2 C1 127.136 2.73 -R4Y C3 C2 C1 106.416 1.50 -R4Y C2 C3 N1 107.511 1.50 -R4Y C2 C3 H5 126.697 2.60 -R4Y N1 C3 H5 125.791 2.21 -R4Y C3 N1 N2 110.961 1.50 -R4Y C3 N1 C4 128.719 1.50 -R4Y N2 N1 C4 120.321 1.50 -R4Y C4 C5 O1 110.339 1.50 -R4Y C4 C5 H9 109.620 1.50 -R4Y C4 C5 H8 109.620 1.50 -R4Y O1 C5 H9 109.344 1.50 -R4Y O1 C5 H8 109.344 1.50 -R4Y H9 C5 H8 107.931 1.50 -R4Y C5 O1 H10 108.583 2.21 -R4Y C7 N4 C6 116.678 1.50 -R4Y C14 N6 C9 123.449 2.19 -R4Y C14 N6 C10 113.102 1.50 -R4Y C9 N6 C10 123.449 2.19 -R4Y N6 C10 C11 102.682 1.53 -R4Y N6 C10 H14 110.877 1.50 -R4Y N6 C10 H13 110.877 1.50 -R4Y C11 C10 H14 111.188 1.50 -R4Y C11 C10 H13 111.188 1.50 -R4Y H14 C10 H13 109.062 1.50 -R4Y C13 C11 C12 59.642 1.97 -R4Y C13 C11 C10 108.186 1.62 -R4Y C13 C11 H1 118.874 1.50 -R4Y C12 C11 C10 118.459 3.00 -R4Y C12 C11 H1 119.664 3.00 -R4Y C10 C11 H1 119.026 1.50 -R4Y C13 C12 C11 60.239 1.50 -R4Y C13 C12 H15 117.900 1.50 -R4Y C13 C12 H16 117.900 1.50 -R4Y C11 C12 H15 117.983 1.68 -R4Y C11 C12 H16 117.983 1.68 -R4Y H15 C12 H16 114.452 2.73 -R4Y C13 C14 N6 102.682 1.53 -R4Y C13 C14 H18 111.026 1.50 -R4Y C13 C14 H17 111.026 1.50 -R4Y N6 C14 H18 110.877 1.50 -R4Y N6 C14 H17 110.877 1.50 -R4Y H18 C14 H17 109.062 1.50 -R4Y C15 N7 C13 121.815 2.85 -R4Y C15 N7 H19 118.958 2.01 -R4Y C13 N7 H19 119.228 1.50 -R4Y C16 C15 N7 115.328 1.71 -R4Y C16 C15 O2 122.190 1.50 -R4Y N7 C15 O2 122.481 1.50 -R4Y C16 C17 C18 60.077 2.22 -R4Y C16 C17 H20 117.554 1.50 -R4Y C16 C17 H21 117.554 1.50 -R4Y C18 C17 H20 116.187 2.16 -R4Y C18 C17 H21 116.187 2.16 -R4Y H20 C17 H21 115.209 1.50 +R4Y C6 N3 C2 124.437 3.00 +R4Y C6 N3 H11 117.809 1.50 +R4Y C2 N3 H11 117.754 2.76 +R4Y N1 C4 C5 111.859 1.95 +R4Y N1 C4 H6 109.176 1.50 +R4Y N1 C4 H7 109.176 1.50 +R4Y C5 C4 H6 109.183 1.50 +R4Y C5 C4 H7 109.183 1.50 +R4Y H6 C4 H7 109.004 3.00 +R4Y C1 N2 N1 103.884 1.50 +R4Y C8 C7 N4 121.478 1.50 +R4Y C8 C7 H12 119.286 1.50 +R4Y N4 C7 H12 119.235 1.50 +R4Y N4 C6 N5 124.203 2.05 +R4Y N4 C6 N3 117.898 3.00 +R4Y N5 C6 N3 117.898 3.00 +R4Y C8 C9 N6 122.377 1.88 +R4Y C8 C9 N5 121.289 1.65 +R4Y N6 C9 N5 116.333 1.50 +R4Y N7 C13 C14 109.471 3.00 +R4Y N7 C13 C12 114.653 3.00 +R4Y N7 C13 C11 122.783 3.00 +R4Y C14 C13 C12 119.119 3.00 +R4Y C14 C13 C11 107.271 1.50 +R4Y C12 C13 C11 58.774 1.50 +R4Y F1 C8 C7 121.681 1.65 +R4Y F1 C8 C9 120.359 1.50 +R4Y C7 C8 C9 117.959 1.50 +R4Y C9 N5 C6 118.424 1.50 +R4Y C17 C18 C16 59.237 1.50 +R4Y C17 C18 C19 118.563 3.00 +R4Y C17 C18 H3 116.004 1.50 +R4Y C16 C18 C19 119.262 3.00 +R4Y C16 C18 H3 117.416 3.00 +R4Y C19 C18 H3 114.737 1.87 +R4Y C17 C16 C18 58.399 1.50 +R4Y C17 C16 C15 117.728 2.36 +R4Y C17 C16 H2 116.220 1.51 +R4Y C18 C16 C15 118.545 1.54 +R4Y C18 C16 H2 113.642 3.00 +R4Y C15 C16 H2 115.968 1.92 +R4Y N8 C19 C18 180.000 3.00 +R4Y C2 C1 N2 109.869 1.50 +R4Y C2 C1 H4 127.155 3.00 +R4Y N2 C1 H4 122.976 3.00 +R4Y N3 C2 C3 126.117 3.00 +R4Y N3 C2 C1 126.197 3.00 +R4Y C3 C2 C1 107.685 3.00 +R4Y C2 C3 N1 106.470 1.50 +R4Y C2 C3 H5 128.246 3.00 +R4Y N1 C3 H5 125.283 3.00 +R4Y C3 N1 N2 112.092 1.50 +R4Y C3 N1 C4 128.101 3.00 +R4Y N2 N1 C4 119.808 3.00 +R4Y C4 C5 O1 110.339 2.15 +R4Y C4 C5 H9 109.620 1.50 +R4Y C4 C5 H8 109.620 1.50 +R4Y O1 C5 H9 109.409 1.50 +R4Y O1 C5 H8 109.409 1.50 +R4Y H9 C5 H8 108.037 1.50 +R4Y C5 O1 H10 108.346 3.00 +R4Y C7 N4 C6 116.646 1.50 +R4Y C14 N6 C9 123.392 3.00 +R4Y C14 N6 C10 113.216 1.50 +R4Y C9 N6 C10 123.392 3.00 +R4Y N6 C10 C11 103.471 1.50 +R4Y N6 C10 H14 110.934 1.50 +R4Y N6 C10 H13 110.934 1.50 +R4Y C11 C10 H14 111.091 1.50 +R4Y C11 C10 H13 111.091 1.50 +R4Y H14 C10 H13 109.059 1.50 +R4Y C13 C11 C12 60.005 2.75 +R4Y C13 C11 C10 107.729 1.50 +R4Y C13 C11 H1 118.564 1.88 +R4Y C12 C11 C10 118.067 1.50 +R4Y C12 C11 H1 119.435 3.00 +R4Y C10 C11 H1 118.396 1.50 +R4Y C13 C12 C11 60.687 1.50 +R4Y C13 C12 H15 117.704 1.50 +R4Y C13 C12 H16 117.704 1.50 +R4Y C11 C12 H15 117.861 2.13 +R4Y C11 C12 H16 117.861 2.13 +R4Y H15 C12 H16 114.973 3.00 +R4Y C13 C14 N6 103.471 1.50 +R4Y C13 C14 H18 111.053 1.50 +R4Y C13 C14 H17 111.053 1.50 +R4Y N6 C14 H18 110.934 1.50 +R4Y N6 C14 H17 110.934 1.50 +R4Y H18 C14 H17 109.059 1.50 +R4Y C15 N7 C13 122.406 3.00 +R4Y C15 N7 H19 119.217 3.00 +R4Y C13 N7 H19 118.377 3.00 +R4Y C16 C15 N7 114.723 1.50 +R4Y C16 C15 O2 122.478 1.50 +R4Y N7 C15 O2 122.800 1.73 +R4Y C16 C17 C18 60.033 3.00 +R4Y C16 C17 H20 117.652 1.50 +R4Y C16 C17 H21 117.652 1.50 +R4Y C18 C17 H20 117.617 2.17 +R4Y C18 C17 H21 117.617 2.17 +R4Y H20 C17 H21 114.966 1.50 loop_ _chem_comp_tor.comp_id @@ -256,35 +313,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R4Y sp2_sp2_13 C3 C2 N3 C6 180.000 5.0 2 -R4Y sp2_sp2_15 C1 C2 N3 C6 0.000 5.0 2 -R4Y sp2_sp3_18 O2 C15 C16 H2 60.000 10.0 6 -R4Y sp3_sp3_53 H2 C16 C17 H20 180.000 10.0 3 -R4Y const_sp2_sp2_8 C1 C2 C3 H5 180.000 5.0 2 -R4Y const_13 H5 C3 N1 N2 180.000 10.0 2 -R4Y const_16 N4 C7 C8 F1 180.000 10.0 2 -R4Y sp3_sp3_82 C11 C13 C14 H17 180.000 10.0 3 -R4Y sp2_sp3_7 C14 N6 C10 C11 0.000 10.0 6 -R4Y sp2_sp3_4 C9 N6 C14 C13 180.000 10.0 6 -R4Y sp3_sp3_74 N1 C4 C5 H9 -60.000 10.0 3 -R4Y sp3_sp3_79 H7 C4 C5 O1 -60.000 10.0 3 -R4Y sp3_sp3_10 N6 C10 C11 C13 -60.000 10.0 3 -R4Y sp2_sp3_22 H19 N7 C13 C14 180.000 10.0 6 -R4Y const_sp2_sp2_5 H4 C1 C2 C3 180.000 5.0 2 -R4Y sp2_sp3_30 N2 N1 C4 H7 -150.000 10.0 6 -R4Y sp3_sp3_67 C12 C11 C13 C14 60.000 10.0 3 -R4Y const_20 C7 C8 C9 N6 180.000 10.0 2 -R4Y sp3_sp3_59 C15 C16 C18 C19 180.000 10.0 3 -R4Y sp3_sp3_57 C17 C16 C18 H3 60.000 10.0 3 -R4Y sp2_sp2_11 N5 C6 N3 C2 0.000 5.0 2 -R4Y const_26 N3 C6 N5 C9 180.000 10.0 2 -R4Y const_27 N5 C6 N4 C7 0.000 10.0 2 -R4Y sp2_sp2_6 C8 C9 N6 C10 0.000 5.0 2 -R4Y sp3_sp3_20 C11 C12 C13 N7 180.000 10.0 3 -R4Y sp3_sp3_4 N7 C13 C14 N6 -60.000 10.0 3 -R4Y sp2_sp3_24 H19 N7 C13 C11 60.000 10.0 6 -R4Y sp2_sp3_13 N7 C15 C16 C17 0.000 10.0 6 -R4Y sp3_sp3_41 H20 C17 C18 C19 60.000 10.0 3 +R4Y sp2_sp2_1 C3 C2 N3 C6 180.000 5.0 2 +R4Y sp2_sp2_2 N5 C6 N3 C2 0.000 5.0 2 +R4Y sp2_sp3_1 N7 C15 C16 C18 120.000 20.0 6 +R4Y sp3_sp3_1 C15 C16 C17 C18 180.000 10.0 3 +R4Y const_0 N2 C1 C2 N3 180.000 0.0 1 +R4Y const_1 N3 C2 C3 N1 180.000 0.0 1 +R4Y const_2 C2 C3 N1 C4 180.000 0.0 1 +R4Y sp3_sp3_2 H8 C5 O1 H10 -60.000 10.0 3 +R4Y sp2_sp3_2 C14 N6 C10 C11 0.000 20.0 6 +R4Y sp2_sp3_3 C9 N6 C14 C13 180.000 20.0 6 +R4Y sp2_sp3_4 N2 N1 C4 H6 -30.000 20.0 6 +R4Y sp3_sp3_3 N1 C4 C5 H8 60.000 10.0 3 +R4Y sp3_sp3_4 N6 C10 C11 C13 -60.000 10.0 3 +R4Y sp2_sp2_3 O2 C15 N7 H19 180.000 5.0 2 +R4Y const_3 C2 C1 N2 N1 0.000 0.0 1 +R4Y sp2_sp3_5 C3 N1 C4 C5 -90.000 20.0 6 +R4Y const_4 H12 C7 N4 C6 180.000 0.0 1 +R4Y const_5 N4 C7 C8 F1 180.000 0.0 1 +R4Y const_6 N3 C6 N4 C7 180.000 0.0 1 +R4Y const_7 N3 C6 N5 C9 180.000 0.0 1 +R4Y sp2_sp2_4 N5 C9 N6 C14 0.000 5.0 2 +R4Y const_8 F1 C8 C9 N6 0.000 0.0 1 +R4Y const_9 C8 C9 N5 C6 0.000 0.0 1 +R4Y sp3_sp3_5 H1 C11 C13 C14 -60.000 10.0 3 +R4Y sp3_sp3_6 C11 C12 C13 N7 180.000 10.0 3 +R4Y sp3_sp3_7 N7 C13 C14 N6 -60.000 10.0 3 +R4Y sp2_sp3_6 C15 N7 C13 C12 120.000 20.0 6 +R4Y sp3_sp3_8 C15 C16 C18 C19 180.000 10.0 3 +R4Y sp3_sp3_9 C16 C17 C18 C19 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -294,7 +351,7 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -R4Y chir_1 C13 N7 C14 C11 positive +R4Y chir_1 C13 N7 C14 C11 positive R4Y chir_2 C18 C19 C16 C17 positive R4Y chir_3 C16 C15 C18 C17 positive R4Y chir_4 C11 C13 C10 C12 negative @@ -304,41 +361,69 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -R4Y plan-1 C1 0.020 -R4Y plan-1 C2 0.020 -R4Y plan-1 C3 0.020 -R4Y plan-1 C4 0.020 -R4Y plan-1 H4 0.020 -R4Y plan-1 H5 0.020 -R4Y plan-1 N1 0.020 -R4Y plan-1 N2 0.020 -R4Y plan-1 N3 0.020 -R4Y plan-2 C6 0.020 -R4Y plan-2 C7 0.020 -R4Y plan-2 C8 0.020 -R4Y plan-2 C9 0.020 -R4Y plan-2 F1 0.020 +R4Y plan-1 C1 0.020 +R4Y plan-1 C2 0.020 +R4Y plan-1 C3 0.020 +R4Y plan-1 C4 0.020 +R4Y plan-1 H4 0.020 +R4Y plan-1 H5 0.020 +R4Y plan-1 N1 0.020 +R4Y plan-1 N2 0.020 +R4Y plan-1 N3 0.020 +R4Y plan-2 C6 0.020 +R4Y plan-2 C7 0.020 +R4Y plan-2 C8 0.020 +R4Y plan-2 C9 0.020 +R4Y plan-2 F1 0.020 R4Y plan-2 H12 0.020 -R4Y plan-2 N3 0.020 -R4Y plan-2 N4 0.020 -R4Y plan-2 N5 0.020 -R4Y plan-2 N6 0.020 -R4Y plan-3 C2 0.020 -R4Y plan-3 C6 0.020 +R4Y plan-2 N3 0.020 +R4Y plan-2 N4 0.020 +R4Y plan-2 N5 0.020 +R4Y plan-2 N6 0.020 +R4Y plan-3 C2 0.020 +R4Y plan-3 C6 0.020 R4Y plan-3 H11 0.020 -R4Y plan-3 N3 0.020 +R4Y plan-3 N3 0.020 R4Y plan-4 C10 0.020 R4Y plan-4 C14 0.020 -R4Y plan-4 C9 0.020 -R4Y plan-4 N6 0.020 +R4Y plan-4 C9 0.020 +R4Y plan-4 N6 0.020 R4Y plan-5 C13 0.020 R4Y plan-5 C15 0.020 R4Y plan-5 H19 0.020 -R4Y plan-5 N7 0.020 +R4Y plan-5 N7 0.020 R4Y plan-6 C15 0.020 R4Y plan-6 C16 0.020 -R4Y plan-6 N7 0.020 -R4Y plan-6 O2 0.020 +R4Y plan-6 N7 0.020 +R4Y plan-6 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +R4Y ring-1 C18 NO +R4Y ring-1 C16 NO +R4Y ring-1 C17 NO +R4Y ring-2 N2 YES +R4Y ring-2 C1 YES +R4Y ring-2 C2 YES +R4Y ring-2 C3 YES +R4Y ring-2 N1 YES +R4Y ring-3 C7 YES +R4Y ring-3 C6 YES +R4Y ring-3 C9 YES +R4Y ring-3 C8 YES +R4Y ring-3 N5 YES +R4Y ring-3 N4 YES +R4Y ring-4 C13 NO +R4Y ring-4 N6 NO +R4Y ring-4 C10 NO +R4Y ring-4 C11 NO +R4Y ring-4 C14 NO +R4Y ring-5 C13 NO +R4Y ring-5 C11 NO +R4Y ring-5 C12 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -346,20 +431,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -R4Y SMILES ACDLabs 12.01 N(c1cnn(CCO)c1)c2nc(c(cn2)F)N4CC3C(C3)(C4)NC(C5C(C#N)C5)=O -R4Y InChI InChI 1.03 InChI=1S/C19H21FN8O2/c20-15-7-22-18(24-13-6-23-28(9-13)1-2-29)25-16(15)27-8-12-4-19(12,10-27)26-17(30)14-3-11(14)5-21/h6-7,9,11-12,14,29H,1-4,8,10H2,(H,26,30)(H,22,24,25)/t11-,12-,14+,19-/m1/s1 -R4Y InChIKey InChI 1.03 OCNRQCROIYCWQL-NTHKCUKCSA-N -R4Y SMILES_CANONICAL CACTVS 3.385 OCCn1cc(Nc2ncc(F)c(n2)N3C[C@H]4C[C@]4(C3)NC(=O)[C@H]5C[C@@H]5C#N)cn1 -R4Y SMILES CACTVS 3.385 OCCn1cc(Nc2ncc(F)c(n2)N3C[CH]4C[C]4(C3)NC(=O)[CH]5C[CH]5C#N)cn1 -R4Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1c(cn(n1)CCO)Nc2ncc(c(n2)N3C[C@H]4C[C@]4(C3)NC(=O)[C@H]5C[C@@H]5C#N)F -R4Y SMILES "OpenEye OEToolkits" 2.0.7 c1c(cn(n1)CCO)Nc2ncc(c(n2)N3CC4CC4(C3)NC(=O)C5CC5C#N)F +R4Y SMILES ACDLabs 12.01 "N(c1cnn(CCO)c1)c2nc(c(cn2)F)N4CC3C(C3)(C4)NC(C5C(C#N)C5)=O" +R4Y InChI InChI 1.03 "InChI=1S/C19H21FN8O2/c20-15-7-22-18(24-13-6-23-28(9-13)1-2-29)25-16(15)27-8-12-4-19(12,10-27)26-17(30)14-3-11(14)5-21/h6-7,9,11-12,14,29H,1-4,8,10H2,(H,26,30)(H,22,24,25)/t11-,12-,14+,19-/m1/s1" +R4Y InChIKey InChI 1.03 OCNRQCROIYCWQL-NTHKCUKCSA-N +R4Y SMILES_CANONICAL CACTVS 3.385 "OCCn1cc(Nc2ncc(F)c(n2)N3C[C@H]4C[C@]4(C3)NC(=O)[C@H]5C[C@@H]5C#N)cn1" +R4Y SMILES CACTVS 3.385 "OCCn1cc(Nc2ncc(F)c(n2)N3C[CH]4C[C]4(C3)NC(=O)[CH]5C[CH]5C#N)cn1" +R4Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cn(n1)CCO)Nc2ncc(c(n2)N3C[C@H]4C[C@]4(C3)NC(=O)[C@H]5C[C@@H]5C#N)F" +R4Y SMILES "OpenEye OEToolkits" 2.0.7 "c1c(cn(n1)CCO)Nc2ncc(c(n2)N3CC4CC4(C3)NC(=O)C5CC5C#N)F" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -R4Y acedrg 243 "dictionary generator" -R4Y acedrg_database 11 "data source" -R4Y rdkit 2017.03.2 "Chemoinformatics tool" -R4Y refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R4Y acedrg 326 "dictionary generator" +R4Y acedrg_database 12 "data source" +R4Y rdkit 2023.03.3 "Chemoinformatics tool" +R4Y servalcat 0.4.120 'optimization tool' diff --git a/r/R5D.cif b/r/R5D.cif index 7fe207067..1764c9e06 100644 --- a/r/R5D.cif +++ b/r/R5D.cif @@ -7,135 +7,192 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -R5D R5D (1R,2R)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide NON-POLYMER 51 30 . +R5D R5D "(1R,2R)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide" NON-POLYMER 51 30 . data_comp_R5D loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R5D N3 N NH1 0 9.364 -11.851 17.225 -R5D C4 C CH2 0 5.598 -10.819 20.287 -R5D N2 N NRD5 0 7.823 -11.809 20.468 -R5D C7 C CR16 0 10.188 -10.855 13.920 -R5D C6 C CR6 0 9.430 -11.079 16.078 -R5D C9 C CR6 0 8.893 -9.115 14.928 -R5D C13 C CT 0 7.366 -5.786 14.382 -R5D C8 C CR6 0 9.596 -9.609 13.810 -R5D N5 N NRD6 0 8.828 -9.872 16.059 -R5D C18 C CH1 0 2.803 -5.132 12.775 -R5D C16 C CH1 0 4.241 -5.104 12.354 -R5D C19 C CSP 0 1.778 -5.069 11.753 -R5D C1 C CR15 0 8.834 -12.087 19.658 -R5D C2 C CR5 0 8.533 -11.707 18.350 -R5D C3 C CR15 0 7.258 -11.178 18.406 -R5D N1 N NR5 0 6.863 -11.252 19.695 -R5D C5 C CH2 0 5.780 -9.647 21.224 -R5D O1 O OH1 0 6.384 -8.559 20.550 -R5D N4 N NRD6 0 10.113 -11.589 15.036 -R5D N6 N NR5 0 8.258 -7.903 14.960 -R5D C10 C CH2 0 7.558 -7.444 16.170 -R5D C11 C CH1 0 6.918 -6.126 15.781 -R5D C12 C CH2 0 7.818 -4.946 15.550 -R5D C14 C CH2 0 8.194 -6.945 13.848 -R5D N7 N NH1 0 6.380 -5.283 13.430 -R5D C15 C C 0 5.235 -5.916 13.126 -R5D O2 O O 0 5.009 -7.086 13.437 -R5D C17 C CH2 0 3.631 -3.916 13.039 -R5D N8 N NSP 0 0.976 -5.080 10.931 -R5D F1 F F 0 9.704 -8.912 12.661 -R5D H11 H H 0 9.919 -12.528 17.270 -R5D H7 H H 0 5.210 -11.569 20.784 -R5D H6 H H 0 4.985 -10.562 19.567 -R5D H12 H H 0 10.661 -11.204 13.190 -R5D H3 H H 0 2.577 -5.681 13.538 -R5D H2 H H 0 4.419 -5.011 11.390 -R5D H4 H H 0 9.635 -12.489 19.969 -R5D H5 H H 0 6.755 -10.823 17.688 -R5D H8 H H 0 6.339 -9.912 21.976 -R5D H9 H H 0 4.915 -9.370 21.575 -R5D H10 H H 0 5.834 -8.252 19.986 -R5D H14 H H 0 6.874 -8.091 16.443 -R5D H13 H H 0 8.189 -7.320 16.909 -R5D H1 H H 0 5.990 -5.966 16.028 -R5D H16 H H 0 7.428 -4.036 15.648 -R5D H15 H H 0 8.768 -5.020 15.837 -R5D H17 H H 0 9.091 -6.640 13.597 -R5D H18 H H 0 7.762 -7.347 13.066 -R5D H19 H H 0 6.544 -4.524 13.029 -R5D H20 H H 0 3.881 -3.744 13.969 -R5D H21 H H 0 3.438 -3.124 12.496 +R5D N3 N1 N NH1 0 9.303 -11.957 17.199 +R5D C4 C1 C CH2 0 5.674 -10.816 20.358 +R5D N2 N2 N N20 0 7.591 -12.326 20.311 +R5D C7 C2 C CR16 0 10.383 -10.778 14.040 +R5D C6 C3 C CR6 0 9.451 -11.109 16.111 +R5D C9 C4 C CR6 0 8.969 -9.103 15.034 +R5D C13 C5 C CT 0 7.225 -5.839 14.598 +R5D C8 C6 C CR6 0 9.789 -9.537 13.943 +R5D N5 N3 N N20 0 8.835 -9.921 16.096 +R5D C18 C7 C CH1 0 2.699 -5.106 12.751 +R5D C16 C8 C CH1 0 4.180 -5.025 12.440 +R5D C19 C9 C CSP 0 1.738 -4.946 11.688 +R5D C1 C10 C CR15 0 8.559 -12.624 19.453 +R5D C2 C11 C CR5 0 8.427 -11.880 18.278 +R5D C3 C12 C CR15 0 7.325 -11.080 18.472 +R5D N1 N4 N NH0 0 6.847 -11.376 19.687 +R5D C5 C13 C CH2 0 5.870 -9.386 20.794 +R5D O1 O1 O OH1 0 5.878 -8.500 19.688 +R5D N4 N5 N N20 0 10.221 -11.566 15.108 +R5D N6 N6 N NH0 0 8.309 -7.902 15.122 +R5D C10 C14 C CH2 0 7.619 -7.488 16.377 +R5D C11 C15 C CH1 0 6.843 -6.246 16.015 +R5D C12 C16 C CH2 0 7.579 -4.965 15.784 +R5D C14 C17 C CH2 0 8.217 -6.859 14.066 +R5D N7 N7 N NH1 0 6.283 -5.326 13.606 +R5D C15 C18 C C 0 5.150 -5.922 13.192 +R5D O2 O2 O O 0 4.890 -7.096 13.427 +R5D C17 C19 C CH2 0 3.485 -3.920 13.180 +R5D N8 N8 N NSP 0 0.980 -4.820 10.852 +R5D F1 F1 F F 0 9.983 -8.776 12.844 +R5D H11 H11 H H 0 9.830 -12.649 17.231 +R5D H7 H7 H H 0 5.461 -11.362 21.142 +R5D H6 H6 H H 0 4.909 -10.859 19.747 +R5D H12 H12 H H 0 10.921 -11.081 13.330 +R5D H3 H3 H H 0 2.419 -5.725 13.472 +R5D H2 H2 H H 0 4.387 -4.854 11.490 +R5D H4 H4 H H 0 9.229 -13.270 19.644 +R5D H5 H5 H H 0 6.935 -10.449 17.885 +R5D H8 H8 H H 0 6.715 -9.306 21.276 +R5D H9 H9 H H 0 5.152 -9.128 21.404 +R5D H10 H10 H H 0 5.092 -8.417 19.377 +R5D H14 H14 H H 0 8.268 -7.301 17.082 +R5D H13 H13 H H 0 7.010 -8.186 16.688 +R5D H1 H1 H H 0 5.907 -6.169 16.306 +R5D H16 H16 H H 0 7.074 -4.115 15.898 +R5D H15 H15 H H 0 8.535 -4.917 16.055 +R5D H17 H17 H H 0 9.092 -6.445 13.911 +R5D H18 H18 H H 0 7.897 -7.246 13.224 +R5D H19 H19 H H 0 6.482 -4.528 13.305 +R5D H20 H20 H H 0 3.674 -3.824 14.135 +R5D H21 H21 H H 0 3.334 -3.079 12.703 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R5D N3 N(C[5a]C[5a]2)(C[6a]N[6a]2)(H) +R5D C4 C(N[5a]C[5a]N[5a])(CHHO)(H)2 +R5D N2 N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|H<1>,1|N<3>} +R5D C7 C[6a](C[6a]C[6a]F)(N[6a]C[6a])(H){1|N<2>,2|N<3>} +R5D C6 C[6a](N[6a]C[6a])2(NC[5a]H){1|C<3>,1|H<1>,1|N<3>} +R5D C9 C[6a](C[6a]C[6a]F)(N[6a]C[6a])(N[5]C[5]2){1|N<2>,1|N<3>,2|C<4>,5|H<1>} +R5D C13 C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(NCH){1|C<3>,2|H<1>} +R5D C8 C[6a](C[6a]N[6a]N[5])(C[6a]N[6a]H)(F){1|C<3>,2|C<4>} +R5D N5 N[6a](C[6a]C[6a]N[5])(C[6a]N[6a]N){1|C<3>,1|F<1>,2|C<4>} +R5D C18 C[3](C[3]C[3]CH)(C[3]C[3]HH)(CN)(H) +R5D C16 C[3](C[3]C[3]CH)(C[3]C[3]HH)(CNO)(H) +R5D C19 C(C[3]C[3]2H)(N) +R5D C1 C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<4>,1|H<1>} +R5D C2 C[5a](C[5a]N[5a]H)2(NC[6a]H){1|C<4>} +R5D C3 C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(H){1|H<1>} +R5D N1 N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH){1|H<1>,1|N<3>} +R5D C5 C(CN[5a]HH)(OH)(H)2 +R5D O1 O(CCHH)(H) +R5D N4 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){1|C<3>,1|F<1>} +R5D N6 N[5](C[6a]C[6a]N[6a])(C[5]C[3,5]HH)2{1|C<4>,1|F<1>,1|H<1>,1|N<3>,2|C<3>} +R5D C10 C[5](C[3,5]C[3,5]C[3]H)(N[5]C[6a]C[5])(H)2{1|C<3>,1|N<2>,1|N<3>,4|H<1>} +R5D C11 C[3,5](C[3,5]C[3]C[5]N)(C[3]C[3,5]HH)(C[5]N[5]HH)(H){1|C<3>,2|H<1>} +R5D C12 C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(H)2{1|N<3>,4|H<1>} +R5D C14 C[5](C[3,5]C[3,5]C[3]N)(N[5]C[6a]C[5])(H)2{1|C<3>,1|N<2>,5|H<1>} +R5D N7 N(C[3,5]C[3,5]C[3]C[5])(CC[3]O)(H) +R5D C15 C(C[3]C[3]2H)(NC[3,5]H)(O) +R5D O2 O(CC[3]N) +R5D C17 C[3](C[3]C[3]CH)2(H)2 +R5D N8 N(CC[3]) +R5D F1 F(C[6a]C[6a]2) +R5D H11 H(NC[5a]C[6a]) +R5D H7 H(CN[5a]CH) +R5D H6 H(CN[5a]CH) +R5D H12 H(C[6a]C[6a]N[6a]) +R5D H3 H(C[3]C[3]2C) +R5D H2 H(C[3]C[3]2C) +R5D H4 H(C[5a]C[5a]N[5a]) +R5D H5 H(C[5a]C[5a]N[5a]) +R5D H8 H(CCHO) +R5D H9 H(CCHO) +R5D H10 H(OC) +R5D H14 H(C[5]C[3,5]N[5]H) +R5D H13 H(C[5]C[3,5]N[5]H) +R5D H1 H(C[3,5]C[3,5]C[3]C[5]) +R5D H16 H(C[3]C[3,5]2H) +R5D H15 H(C[3]C[3,5]2H) +R5D H17 H(C[5]C[3,5]N[5]H) +R5D H18 H(C[5]C[3,5]N[5]H) +R5D H19 H(NC[3,5]C) +R5D H20 H(C[3]C[3]2H) +R5D H21 H(C[3]C[3]2H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R5D C19 N8 TRIPLE n 1.149 0.0200 1.149 0.0200 -R5D C18 C19 SINGLE n 1.448 0.0100 1.448 0.0100 -R5D C18 C16 SINGLE n 1.498 0.0200 1.498 0.0200 -R5D C18 C17 SINGLE n 1.495 0.0116 1.495 0.0116 -R5D C16 C17 SINGLE n 1.502 0.0122 1.502 0.0122 -R5D C16 C15 SINGLE n 1.496 0.0111 1.496 0.0111 -R5D C8 F1 SINGLE n 1.348 0.0100 1.348 0.0100 -R5D N7 C15 SINGLE n 1.335 0.0130 1.335 0.0130 -R5D C13 N7 SINGLE n 1.447 0.0200 1.447 0.0200 -R5D C15 O2 DOUBLE n 1.230 0.0100 1.230 0.0100 -R5D C13 C14 SINGLE n 1.523 0.0100 1.523 0.0100 -R5D N6 C14 SINGLE n 1.464 0.0100 1.464 0.0100 -R5D C7 C8 DOUBLE y 1.378 0.0116 1.378 0.0116 -R5D C9 C8 SINGLE y 1.395 0.0120 1.395 0.0120 -R5D C7 N4 SINGLE y 1.334 0.0100 1.334 0.0100 -R5D C13 C12 SINGLE n 1.510 0.0145 1.510 0.0145 -R5D C13 C11 SINGLE n 1.523 0.0197 1.523 0.0197 -R5D C9 N6 SINGLE n 1.356 0.0100 1.356 0.0100 -R5D N6 C10 SINGLE n 1.464 0.0100 1.464 0.0100 -R5D C9 N5 DOUBLE y 1.351 0.0159 1.351 0.0159 -R5D C11 C12 SINGLE n 1.498 0.0200 1.498 0.0200 -R5D C6 N4 DOUBLE y 1.342 0.0100 1.342 0.0100 -R5D C10 C11 SINGLE n 1.516 0.0134 1.516 0.0134 -R5D C6 N5 SINGLE y 1.343 0.0119 1.343 0.0119 -R5D N3 C6 SINGLE n 1.369 0.0200 1.369 0.0200 -R5D N3 C2 SINGLE n 1.401 0.0149 1.401 0.0149 -R5D C2 C3 DOUBLE y 1.390 0.0200 1.390 0.0200 -R5D C1 C2 SINGLE y 1.396 0.0200 1.396 0.0200 -R5D C3 N1 SINGLE y 1.352 0.0109 1.352 0.0109 -R5D N2 C1 DOUBLE y 1.323 0.0100 1.323 0.0100 -R5D N2 N1 SINGLE y 1.351 0.0100 1.351 0.0100 -R5D C4 N1 SINGLE n 1.462 0.0100 1.462 0.0100 -R5D C4 C5 SINGLE n 1.511 0.0100 1.511 0.0100 -R5D C5 O1 SINGLE n 1.415 0.0100 1.415 0.0100 -R5D N3 H11 SINGLE n 1.016 0.0100 0.875 0.0200 -R5D C4 H7 SINGLE n 1.089 0.0100 0.980 0.0200 -R5D C4 H6 SINGLE n 1.089 0.0100 0.980 0.0200 -R5D C7 H12 SINGLE n 1.082 0.0130 0.936 0.0100 -R5D C18 H3 SINGLE n 1.089 0.0100 0.967 0.0161 -R5D C16 H2 SINGLE n 1.089 0.0100 0.985 0.0195 -R5D C1 H4 SINGLE n 1.082 0.0130 0.949 0.0120 -R5D C3 H5 SINGLE n 1.082 0.0130 0.945 0.0191 -R5D C5 H8 SINGLE n 1.089 0.0100 0.974 0.0132 -R5D C5 H9 SINGLE n 1.089 0.0100 0.974 0.0132 -R5D O1 H10 SINGLE n 0.970 0.0120 0.846 0.0200 -R5D C10 H14 SINGLE n 1.089 0.0100 0.980 0.0174 -R5D C10 H13 SINGLE n 1.089 0.0100 0.980 0.0174 -R5D C11 H1 SINGLE n 1.089 0.0100 0.974 0.0200 -R5D C12 H16 SINGLE n 1.089 0.0100 0.995 0.0100 -R5D C12 H15 SINGLE n 1.089 0.0100 0.995 0.0100 -R5D C14 H17 SINGLE n 1.089 0.0100 0.980 0.0174 -R5D C14 H18 SINGLE n 1.089 0.0100 0.980 0.0174 -R5D N7 H19 SINGLE n 1.016 0.0100 0.872 0.0200 -R5D C17 H20 SINGLE n 1.089 0.0100 0.979 0.0179 -R5D C17 H21 SINGLE n 1.089 0.0100 0.979 0.0179 +R5D C19 N8 TRIPLE n 1.136 0.0200 1.136 0.0200 +R5D C18 C19 SINGLE n 1.442 0.0100 1.442 0.0100 +R5D C18 C16 SINGLE n 1.511 0.0160 1.511 0.0160 +R5D C18 C17 SINGLE n 1.490 0.0174 1.490 0.0174 +R5D C16 C17 SINGLE n 1.500 0.0154 1.500 0.0154 +R5D C16 C15 SINGLE n 1.501 0.0200 1.501 0.0200 +R5D C8 F1 SINGLE n 1.351 0.0103 1.351 0.0103 +R5D N7 C15 SINGLE n 1.337 0.0100 1.337 0.0100 +R5D C13 N7 SINGLE n 1.441 0.0198 1.441 0.0198 +R5D C15 O2 DOUBLE n 1.220 0.0149 1.220 0.0149 +R5D C13 C14 SINGLE n 1.515 0.0149 1.515 0.0149 +R5D N6 C14 SINGLE n 1.474 0.0150 1.474 0.0150 +R5D C7 C8 DOUBLE y 1.378 0.0150 1.378 0.0150 +R5D C9 C8 SINGLE y 1.419 0.0140 1.419 0.0140 +R5D C7 N4 SINGLE y 1.336 0.0133 1.336 0.0133 +R5D C13 C12 SINGLE n 1.510 0.0200 1.510 0.0200 +R5D C13 C11 SINGLE n 1.525 0.0179 1.525 0.0179 +R5D C9 N6 SINGLE n 1.359 0.0100 1.359 0.0100 +R5D N6 C10 SINGLE n 1.474 0.0150 1.474 0.0150 +R5D C9 N5 DOUBLE y 1.345 0.0131 1.345 0.0131 +R5D C11 C12 SINGLE n 1.493 0.0100 1.493 0.0100 +R5D C6 N4 DOUBLE y 1.344 0.0100 1.344 0.0100 +R5D C10 C11 SINGLE n 1.507 0.0100 1.507 0.0100 +R5D C6 N5 SINGLE y 1.338 0.0100 1.338 0.0100 +R5D N3 C6 SINGLE n 1.372 0.0162 1.372 0.0162 +R5D N3 C2 SINGLE n 1.370 0.0200 1.370 0.0200 +R5D C2 C3 DOUBLE y 1.375 0.0100 1.375 0.0100 +R5D C1 C2 SINGLE y 1.393 0.0200 1.393 0.0200 +R5D C3 N1 SINGLE y 1.339 0.0128 1.339 0.0128 +R5D N2 C1 DOUBLE y 1.326 0.0100 1.326 0.0100 +R5D N2 N1 SINGLE y 1.356 0.0169 1.356 0.0169 +R5D C4 N1 SINGLE n 1.461 0.0100 1.461 0.0100 +R5D C4 C5 SINGLE n 1.506 0.0100 1.506 0.0100 +R5D C5 O1 SINGLE n 1.416 0.0100 1.416 0.0100 +R5D N3 H11 SINGLE n 1.013 0.0120 0.868 0.0200 +R5D C4 H7 SINGLE n 1.092 0.0100 0.979 0.0105 +R5D C4 H6 SINGLE n 1.092 0.0100 0.979 0.0105 +R5D C7 H12 SINGLE n 1.085 0.0150 0.941 0.0106 +R5D C18 H3 SINGLE n 1.092 0.0100 0.991 0.0200 +R5D C16 H2 SINGLE n 1.092 0.0100 0.987 0.0200 +R5D C1 H4 SINGLE n 1.085 0.0150 0.950 0.0144 +R5D C3 H5 SINGLE n 1.085 0.0150 0.947 0.0146 +R5D C5 H8 SINGLE n 1.092 0.0100 0.976 0.0153 +R5D C5 H9 SINGLE n 1.092 0.0100 0.976 0.0153 +R5D O1 H10 SINGLE n 0.972 0.0180 0.846 0.0200 +R5D C10 H14 SINGLE n 1.092 0.0100 0.977 0.0100 +R5D C10 H13 SINGLE n 1.092 0.0100 0.977 0.0100 +R5D C11 H1 SINGLE n 1.092 0.0100 0.983 0.0200 +R5D C12 H16 SINGLE n 1.092 0.0100 0.995 0.0100 +R5D C12 H15 SINGLE n 1.092 0.0100 0.995 0.0100 +R5D C14 H17 SINGLE n 1.092 0.0100 0.980 0.0188 +R5D C14 H18 SINGLE n 1.092 0.0100 0.980 0.0188 +R5D N7 H19 SINGLE n 1.013 0.0120 0.871 0.0200 +R5D C17 H20 SINGLE n 1.092 0.0100 0.978 0.0134 +R5D C17 H21 SINGLE n 1.092 0.0100 0.978 0.0134 loop_ _chem_comp_angle.comp_id @@ -144,107 +201,107 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R5D C6 N3 C2 126.426 3.00 -R5D C6 N3 H11 116.619 1.50 -R5D C2 N3 H11 116.955 2.82 -R5D N1 C4 C5 112.175 1.50 -R5D N1 C4 H7 108.839 1.50 -R5D N1 C4 H6 108.839 1.50 -R5D C5 C4 H7 109.183 1.50 -R5D C5 C4 H6 109.183 1.50 -R5D H7 C4 H6 109.318 3.00 -R5D C1 N2 N1 104.972 1.50 -R5D C8 C7 N4 121.352 1.50 -R5D C8 C7 H12 119.836 1.50 -R5D N4 C7 H12 118.812 1.50 -R5D N4 C6 N5 124.178 1.50 -R5D N4 C6 N3 117.911 2.61 -R5D N5 C6 N3 117.911 2.61 -R5D C8 C9 N6 121.093 1.50 -R5D C8 C9 N5 121.268 1.50 -R5D N6 C9 N5 117.639 1.50 -R5D N7 C13 C14 109.471 3.00 -R5D N7 C13 C12 117.927 2.52 -R5D N7 C13 C11 117.927 2.52 -R5D C14 C13 C12 118.459 3.00 -R5D C14 C13 C11 108.186 1.62 -R5D C12 C13 C11 59.812 1.50 -R5D F1 C8 C7 121.563 1.51 -R5D F1 C8 C9 120.357 1.50 -R5D C7 C8 C9 118.080 1.50 -R5D C9 N5 C6 118.444 1.50 -R5D C19 C18 C16 118.441 1.96 -R5D C19 C18 C17 118.441 1.96 -R5D C19 C18 H3 114.348 1.50 -R5D C16 C18 C17 60.077 2.22 -R5D C16 C18 H3 116.814 1.94 -R5D C17 C18 H3 116.559 1.82 -R5D C18 C16 C17 60.077 2.22 -R5D C18 C16 C15 118.746 2.87 -R5D C18 C16 H2 116.814 1.94 -R5D C17 C16 C15 117.574 1.59 -R5D C17 C16 H2 116.470 1.50 -R5D C15 C16 H2 115.904 1.65 -R5D N8 C19 C18 176.886 1.93 -R5D C2 C1 N2 110.139 1.50 -R5D C2 C1 H4 127.402 2.33 -R5D N2 C1 H4 122.458 2.56 -R5D N3 C2 C3 126.448 3.00 -R5D N3 C2 C1 127.136 2.73 -R5D C3 C2 C1 106.416 1.50 -R5D C2 C3 N1 107.511 1.50 -R5D C2 C3 H5 126.697 2.60 -R5D N1 C3 H5 125.791 2.21 -R5D C3 N1 N2 110.961 1.50 -R5D C3 N1 C4 128.719 1.50 -R5D N2 N1 C4 120.321 1.50 -R5D C4 C5 O1 110.339 1.50 -R5D C4 C5 H8 109.620 1.50 -R5D C4 C5 H9 109.620 1.50 -R5D O1 C5 H8 109.344 1.50 -R5D O1 C5 H9 109.344 1.50 -R5D H8 C5 H9 107.931 1.50 -R5D C5 O1 H10 108.583 2.21 -R5D C7 N4 C6 116.678 1.50 -R5D C14 N6 C9 123.449 2.19 -R5D C14 N6 C10 113.102 1.50 -R5D C9 N6 C10 123.449 2.19 -R5D N6 C10 C11 102.682 1.53 -R5D N6 C10 H14 110.877 1.50 -R5D N6 C10 H13 110.877 1.50 -R5D C11 C10 H14 111.188 1.50 -R5D C11 C10 H13 111.188 1.50 -R5D H14 C10 H13 109.062 1.50 -R5D C13 C11 C12 59.642 1.97 -R5D C13 C11 C10 108.186 1.62 -R5D C13 C11 H1 118.874 1.50 -R5D C12 C11 C10 118.459 3.00 -R5D C12 C11 H1 119.664 3.00 -R5D C10 C11 H1 119.026 1.50 -R5D C13 C12 C11 60.239 1.50 -R5D C13 C12 H16 117.900 1.50 -R5D C13 C12 H15 117.900 1.50 -R5D C11 C12 H16 117.983 1.68 -R5D C11 C12 H15 117.983 1.68 -R5D H16 C12 H15 114.452 2.73 -R5D C13 C14 N6 102.682 1.53 -R5D C13 C14 H17 111.026 1.50 -R5D C13 C14 H18 111.026 1.50 -R5D N6 C14 H17 110.877 1.50 -R5D N6 C14 H18 110.877 1.50 -R5D H17 C14 H18 109.062 1.50 -R5D C15 N7 C13 121.815 2.85 -R5D C15 N7 H19 118.958 2.01 -R5D C13 N7 H19 119.228 1.50 -R5D C16 C15 N7 115.328 1.71 -R5D C16 C15 O2 122.190 1.50 -R5D N7 C15 O2 122.481 1.50 -R5D C18 C17 C16 60.077 2.22 -R5D C18 C17 H20 116.187 2.16 -R5D C18 C17 H21 116.187 2.16 -R5D C16 C17 H20 117.554 1.50 -R5D C16 C17 H21 117.554 1.50 -R5D H20 C17 H21 115.209 1.50 +R5D C6 N3 C2 124.437 3.00 +R5D C6 N3 H11 117.809 1.50 +R5D C2 N3 H11 117.754 2.76 +R5D N1 C4 C5 111.859 1.95 +R5D N1 C4 H7 109.176 1.50 +R5D N1 C4 H6 109.176 1.50 +R5D C5 C4 H7 109.183 1.50 +R5D C5 C4 H6 109.183 1.50 +R5D H7 C4 H6 109.004 3.00 +R5D C1 N2 N1 103.884 1.50 +R5D C8 C7 N4 121.478 1.50 +R5D C8 C7 H12 119.286 1.50 +R5D N4 C7 H12 119.235 1.50 +R5D N4 C6 N5 124.203 2.05 +R5D N4 C6 N3 117.898 3.00 +R5D N5 C6 N3 117.898 3.00 +R5D C8 C9 N6 122.377 1.88 +R5D C8 C9 N5 121.289 1.65 +R5D N6 C9 N5 116.333 1.50 +R5D N7 C13 C14 109.471 3.00 +R5D N7 C13 C12 114.653 3.00 +R5D N7 C13 C11 122.783 3.00 +R5D C14 C13 C12 119.119 3.00 +R5D C14 C13 C11 107.271 1.50 +R5D C12 C13 C11 58.774 1.50 +R5D F1 C8 C7 121.681 1.65 +R5D F1 C8 C9 120.359 1.50 +R5D C7 C8 C9 117.959 1.50 +R5D C9 N5 C6 118.424 1.50 +R5D C19 C18 C16 119.262 3.00 +R5D C19 C18 C17 118.563 3.00 +R5D C19 C18 H3 114.737 1.87 +R5D C16 C18 C17 59.237 1.50 +R5D C16 C18 H3 117.416 3.00 +R5D C17 C18 H3 116.004 1.50 +R5D C18 C16 C17 58.399 1.50 +R5D C18 C16 C15 118.545 1.54 +R5D C18 C16 H2 113.642 3.00 +R5D C17 C16 C15 117.728 2.36 +R5D C17 C16 H2 116.220 1.51 +R5D C15 C16 H2 115.968 1.92 +R5D N8 C19 C18 180.000 3.00 +R5D C2 C1 N2 109.869 1.50 +R5D C2 C1 H4 127.155 3.00 +R5D N2 C1 H4 122.976 3.00 +R5D N3 C2 C3 126.117 3.00 +R5D N3 C2 C1 126.197 3.00 +R5D C3 C2 C1 107.685 3.00 +R5D C2 C3 N1 106.470 1.50 +R5D C2 C3 H5 128.246 3.00 +R5D N1 C3 H5 125.283 3.00 +R5D C3 N1 N2 112.092 1.50 +R5D C3 N1 C4 128.101 3.00 +R5D N2 N1 C4 119.808 3.00 +R5D C4 C5 O1 110.339 2.15 +R5D C4 C5 H8 109.620 1.50 +R5D C4 C5 H9 109.620 1.50 +R5D O1 C5 H8 109.409 1.50 +R5D O1 C5 H9 109.409 1.50 +R5D H8 C5 H9 108.037 1.50 +R5D C5 O1 H10 108.346 3.00 +R5D C7 N4 C6 116.646 1.50 +R5D C14 N6 C9 123.392 3.00 +R5D C14 N6 C10 113.216 1.50 +R5D C9 N6 C10 123.392 3.00 +R5D N6 C10 C11 103.471 1.50 +R5D N6 C10 H14 110.934 1.50 +R5D N6 C10 H13 110.934 1.50 +R5D C11 C10 H14 111.091 1.50 +R5D C11 C10 H13 111.091 1.50 +R5D H14 C10 H13 109.059 1.50 +R5D C13 C11 C12 60.005 2.75 +R5D C13 C11 C10 107.729 1.50 +R5D C13 C11 H1 118.564 1.88 +R5D C12 C11 C10 118.067 1.50 +R5D C12 C11 H1 119.435 3.00 +R5D C10 C11 H1 118.396 1.50 +R5D C13 C12 C11 60.687 1.50 +R5D C13 C12 H16 117.704 1.50 +R5D C13 C12 H15 117.704 1.50 +R5D C11 C12 H16 117.861 2.13 +R5D C11 C12 H15 117.861 2.13 +R5D H16 C12 H15 114.973 3.00 +R5D C13 C14 N6 103.471 1.50 +R5D C13 C14 H17 111.053 1.50 +R5D C13 C14 H18 111.053 1.50 +R5D N6 C14 H17 110.934 1.50 +R5D N6 C14 H18 110.934 1.50 +R5D H17 C14 H18 109.059 1.50 +R5D C15 N7 C13 122.406 3.00 +R5D C15 N7 H19 119.217 3.00 +R5D C13 N7 H19 118.377 3.00 +R5D C16 C15 N7 114.723 1.50 +R5D C16 C15 O2 122.478 1.50 +R5D N7 C15 O2 122.800 1.73 +R5D C18 C17 C16 60.033 3.00 +R5D C18 C17 H20 117.617 2.17 +R5D C18 C17 H21 117.617 2.17 +R5D C16 C17 H20 117.652 1.50 +R5D C16 C17 H21 117.652 1.50 +R5D H20 C17 H21 114.966 1.50 loop_ _chem_comp_tor.comp_id @@ -256,35 +313,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R5D sp2_sp2_13 C3 C2 N3 C6 180.000 5.0 2 -R5D sp2_sp2_15 C1 C2 N3 C6 0.000 5.0 2 -R5D sp2_sp3_18 O2 C15 C16 H2 60.000 10.0 6 -R5D sp3_sp3_53 H2 C16 C17 H20 180.000 10.0 3 -R5D const_sp2_sp2_8 C1 C2 C3 H5 180.000 5.0 2 -R5D const_13 H5 C3 N1 N2 180.000 10.0 2 -R5D const_16 N4 C7 C8 F1 180.000 10.0 2 -R5D sp3_sp3_82 C11 C13 C14 H18 180.000 10.0 3 -R5D sp2_sp3_7 C14 N6 C10 C11 0.000 10.0 6 -R5D sp2_sp3_4 C9 N6 C14 C13 180.000 10.0 6 -R5D sp3_sp3_74 N1 C4 C5 H8 -60.000 10.0 3 -R5D sp3_sp3_79 H6 C4 C5 O1 -60.000 10.0 3 -R5D sp3_sp3_10 N6 C10 C11 C13 -60.000 10.0 3 -R5D sp2_sp3_22 H19 N7 C13 C14 180.000 10.0 6 -R5D const_sp2_sp2_5 H4 C1 C2 C3 180.000 5.0 2 -R5D sp2_sp3_30 N2 N1 C4 H6 -150.000 10.0 6 -R5D sp3_sp3_67 C12 C11 C13 C14 60.000 10.0 3 -R5D const_20 C7 C8 C9 N6 180.000 10.0 2 -R5D sp3_sp3_59 H20 C17 C18 C16 180.000 10.0 3 -R5D sp3_sp3_57 C16 C17 C18 H3 60.000 10.0 3 -R5D sp2_sp2_11 N5 C6 N3 C2 0.000 5.0 2 -R5D const_26 N3 C6 N5 C9 180.000 10.0 2 -R5D const_27 N5 C6 N4 C7 0.000 10.0 2 -R5D sp2_sp2_6 C8 C9 N6 C10 0.000 5.0 2 -R5D sp3_sp3_20 C11 C12 C13 N7 180.000 10.0 3 -R5D sp3_sp3_4 N7 C13 C14 N6 -60.000 10.0 3 -R5D sp2_sp3_24 H19 N7 C13 C11 60.000 10.0 6 -R5D sp3_sp3_43 H2 C16 C18 C19 180.000 10.0 3 -R5D sp3_sp3_60 H20 C17 C18 H3 -60.000 10.0 3 +R5D sp2_sp2_1 C3 C2 N3 C6 180.000 5.0 2 +R5D sp2_sp2_2 N5 C6 N3 C2 0.000 5.0 2 +R5D sp2_sp3_1 N7 C15 C16 C17 120.000 20.0 6 +R5D sp3_sp3_1 C15 C16 C17 C18 180.000 10.0 3 +R5D const_0 N2 C1 C2 N3 180.000 0.0 1 +R5D const_1 N3 C2 C3 N1 180.000 0.0 1 +R5D const_2 C2 C3 N1 C4 180.000 0.0 1 +R5D sp3_sp3_2 H9 C5 O1 H10 -60.000 10.0 3 +R5D sp2_sp3_2 C14 N6 C10 C11 0.000 20.0 6 +R5D sp2_sp3_3 C9 N6 C14 C13 180.000 20.0 6 +R5D sp2_sp3_4 N2 N1 C4 H7 -30.000 20.0 6 +R5D sp3_sp3_3 N1 C4 C5 H9 60.000 10.0 3 +R5D sp3_sp3_4 N6 C10 C11 C13 -60.000 10.0 3 +R5D sp2_sp2_3 O2 C15 N7 H19 180.000 5.0 2 +R5D const_3 C2 C1 N2 N1 0.000 0.0 1 +R5D sp2_sp3_5 C3 N1 C4 C5 -90.000 20.0 6 +R5D const_4 H12 C7 N4 C6 180.000 0.0 1 +R5D const_5 N4 C7 C8 F1 180.000 0.0 1 +R5D const_6 N3 C6 N4 C7 180.000 0.0 1 +R5D const_7 N3 C6 N5 C9 180.000 0.0 1 +R5D sp2_sp2_4 N5 C9 N6 C14 0.000 5.0 2 +R5D const_8 F1 C8 C9 N6 0.000 0.0 1 +R5D const_9 C8 C9 N5 C6 0.000 0.0 1 +R5D sp3_sp3_5 H1 C11 C13 C14 -60.000 10.0 3 +R5D sp3_sp3_6 C11 C12 C13 N7 180.000 10.0 3 +R5D sp3_sp3_7 N7 C13 C14 N6 -60.000 10.0 3 +R5D sp2_sp3_6 C15 N7 C13 C12 120.000 20.0 6 +R5D sp3_sp3_8 C15 C16 C18 C19 -60.000 10.0 3 +R5D sp3_sp3_9 C16 C17 C18 C19 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -294,7 +351,7 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -R5D chir_1 C13 N7 C14 C11 positive +R5D chir_1 C13 N7 C14 C11 positive R5D chir_2 C18 C19 C16 C17 negative R5D chir_3 C16 C15 C18 C17 negative R5D chir_4 C11 C13 C10 C12 negative @@ -304,41 +361,69 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -R5D plan-1 C1 0.020 -R5D plan-1 C2 0.020 -R5D plan-1 C3 0.020 -R5D plan-1 C4 0.020 -R5D plan-1 H4 0.020 -R5D plan-1 H5 0.020 -R5D plan-1 N1 0.020 -R5D plan-1 N2 0.020 -R5D plan-1 N3 0.020 -R5D plan-2 C6 0.020 -R5D plan-2 C7 0.020 -R5D plan-2 C8 0.020 -R5D plan-2 C9 0.020 -R5D plan-2 F1 0.020 +R5D plan-1 C1 0.020 +R5D plan-1 C2 0.020 +R5D plan-1 C3 0.020 +R5D plan-1 C4 0.020 +R5D plan-1 H4 0.020 +R5D plan-1 H5 0.020 +R5D plan-1 N1 0.020 +R5D plan-1 N2 0.020 +R5D plan-1 N3 0.020 +R5D plan-2 C6 0.020 +R5D plan-2 C7 0.020 +R5D plan-2 C8 0.020 +R5D plan-2 C9 0.020 +R5D plan-2 F1 0.020 R5D plan-2 H12 0.020 -R5D plan-2 N3 0.020 -R5D plan-2 N4 0.020 -R5D plan-2 N5 0.020 -R5D plan-2 N6 0.020 -R5D plan-3 C2 0.020 -R5D plan-3 C6 0.020 +R5D plan-2 N3 0.020 +R5D plan-2 N4 0.020 +R5D plan-2 N5 0.020 +R5D plan-2 N6 0.020 +R5D plan-3 C2 0.020 +R5D plan-3 C6 0.020 R5D plan-3 H11 0.020 -R5D plan-3 N3 0.020 +R5D plan-3 N3 0.020 R5D plan-4 C10 0.020 R5D plan-4 C14 0.020 -R5D plan-4 C9 0.020 -R5D plan-4 N6 0.020 +R5D plan-4 C9 0.020 +R5D plan-4 N6 0.020 R5D plan-5 C13 0.020 R5D plan-5 C15 0.020 R5D plan-5 H19 0.020 -R5D plan-5 N7 0.020 +R5D plan-5 N7 0.020 R5D plan-6 C15 0.020 R5D plan-6 C16 0.020 -R5D plan-6 N7 0.020 -R5D plan-6 O2 0.020 +R5D plan-6 N7 0.020 +R5D plan-6 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +R5D ring-1 C18 NO +R5D ring-1 C16 NO +R5D ring-1 C17 NO +R5D ring-2 N2 YES +R5D ring-2 C1 YES +R5D ring-2 C2 YES +R5D ring-2 C3 YES +R5D ring-2 N1 YES +R5D ring-3 C7 YES +R5D ring-3 C6 YES +R5D ring-3 C9 YES +R5D ring-3 C8 YES +R5D ring-3 N5 YES +R5D ring-3 N4 YES +R5D ring-4 C13 NO +R5D ring-4 N6 NO +R5D ring-4 C10 NO +R5D ring-4 C11 NO +R5D ring-4 C14 NO +R5D ring-5 C13 NO +R5D ring-5 C11 NO +R5D ring-5 C12 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -346,20 +431,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -R5D SMILES ACDLabs 12.01 N(c1cnn(CCO)c1)c2nc(c(cn2)F)N4CC3C(C3)(C4)NC(C5C(C5)C#N)=O -R5D InChI InChI 1.03 InChI=1S/C19H21FN8O2/c20-15-7-22-18(24-13-6-23-28(9-13)1-2-29)25-16(15)27-8-12-4-19(12,10-27)26-17(30)14-3-11(14)5-21/h6-7,9,11-12,14,29H,1-4,8,10H2,(H,26,30)(H,22,24,25)/t11-,12+,14+,19+/m0/s1 -R5D InChIKey InChI 1.03 OCNRQCROIYCWQL-QULAYQROSA-N -R5D SMILES_CANONICAL CACTVS 3.385 OCCn1cc(Nc2ncc(F)c(n2)N3C[C@H]4C[C@]4(C3)NC(=O)[C@@H]5C[C@H]5C#N)cn1 -R5D SMILES CACTVS 3.385 OCCn1cc(Nc2ncc(F)c(n2)N3C[CH]4C[C]4(C3)NC(=O)[CH]5C[CH]5C#N)cn1 -R5D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1c(cn(n1)CCO)Nc2ncc(c(n2)N3C[C@H]4C[C@]4(C3)NC(=O)[C@@H]5C[C@H]5C#N)F -R5D SMILES "OpenEye OEToolkits" 2.0.7 c1c(cn(n1)CCO)Nc2ncc(c(n2)N3CC4CC4(C3)NC(=O)C5CC5C#N)F +R5D SMILES ACDLabs 12.01 "N(c1cnn(CCO)c1)c2nc(c(cn2)F)N4CC3C(C3)(C4)NC(C5C(C5)C#N)=O" +R5D InChI InChI 1.03 "InChI=1S/C19H21FN8O2/c20-15-7-22-18(24-13-6-23-28(9-13)1-2-29)25-16(15)27-8-12-4-19(12,10-27)26-17(30)14-3-11(14)5-21/h6-7,9,11-12,14,29H,1-4,8,10H2,(H,26,30)(H,22,24,25)/t11-,12+,14+,19+/m0/s1" +R5D InChIKey InChI 1.03 OCNRQCROIYCWQL-QULAYQROSA-N +R5D SMILES_CANONICAL CACTVS 3.385 "OCCn1cc(Nc2ncc(F)c(n2)N3C[C@H]4C[C@]4(C3)NC(=O)[C@@H]5C[C@H]5C#N)cn1" +R5D SMILES CACTVS 3.385 "OCCn1cc(Nc2ncc(F)c(n2)N3C[CH]4C[C]4(C3)NC(=O)[CH]5C[CH]5C#N)cn1" +R5D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cn(n1)CCO)Nc2ncc(c(n2)N3C[C@H]4C[C@]4(C3)NC(=O)[C@@H]5C[C@H]5C#N)F" +R5D SMILES "OpenEye OEToolkits" 2.0.7 "c1c(cn(n1)CCO)Nc2ncc(c(n2)N3CC4CC4(C3)NC(=O)C5CC5C#N)F" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -R5D acedrg 243 "dictionary generator" -R5D acedrg_database 11 "data source" -R5D rdkit 2017.03.2 "Chemoinformatics tool" -R5D refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R5D acedrg 326 "dictionary generator" +R5D acedrg_database 12 "data source" +R5D rdkit 2023.03.3 "Chemoinformatics tool" +R5D servalcat 0.4.120 'optimization tool' diff --git a/r/R5W.cif b/r/R5W.cif index 5fb62a8c3..21222a0da 100644 --- a/r/R5W.cif +++ b/r/R5W.cif @@ -7,111 +7,157 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -R5W R5W 3-(3-(but-3-yn-1-yl)-3H-diazirin-3-yl)-N-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)propanamide NON-POLYMER 40 22 . +R5W R5W "3-(3-(but-3-yn-1-yl)-3H-diazirin-3-yl)-N-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)propanamide" NON-POLYMER 40 22 . data_comp_R5W loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R5W N1 N NRD5 0 24.205 49.553 -0.697 -R5W N3 N NT1 0 20.625 51.035 -6.547 -R5W C4 C C 0 22.195 52.487 -2.725 -R5W C5 C CH2 0 20.984 52.273 -3.614 -R5W C6 C CH2 0 21.070 53.008 -4.965 -R5W C7 C CT 0 21.501 52.146 -6.128 -R5W C8 C CH2 0 22.989 51.914 -6.250 -R5W C10 C CSP 0 25.194 52.828 -6.961 -R5W C13 C CR16 0 26.617 52.530 -2.114 -R5W O O O 0 22.332 53.505 -2.059 -R5W N4 N NT1 0 20.722 52.230 -7.379 -R5W C9 C CH2 0 23.756 53.119 -6.788 -R5W C11 C CSP 0 26.349 52.602 -7.044 -R5W N2 N NH1 0 23.128 51.494 -2.757 -R5W C3 C CR6 0 24.416 51.518 -2.217 -R5W C12 C CR16 0 25.315 52.492 -2.640 -R5W C14 C CR16 0 27.024 51.630 -1.200 -R5W N5 N NT 0 26.137 50.628 -0.755 -R5W C1 C CR5 0 26.233 49.579 0.148 -R5W C C CH3 0 27.435 49.236 0.943 -R5W C2 C CR56 0 24.856 50.578 -1.262 -R5W N N NRD5 0 25.101 48.935 0.194 -R5W H1 H H 0 19.840 51.053 -6.076 -R5W H2 H H 0 20.190 52.591 -3.135 -R5W H3 H H 0 20.861 51.311 -3.770 -R5W H4 H H 0 21.693 53.760 -4.880 -R5W H5 H H 0 20.188 53.388 -5.169 -R5W H6 H H 0 23.145 51.152 -6.847 -R5W H7 H H 0 23.351 51.677 -5.374 -R5W H8 H H 0 27.214 53.186 -2.398 -R5W H9 H H 0 21.254 52.053 -8.103 -R5W H10 H H 0 23.657 53.875 -6.167 -R5W H11 H H 0 23.378 53.390 -7.654 -R5W H12 H H 0 27.275 52.389 -7.110 -R5W H13 H H 0 22.924 50.770 -3.197 -R5W H14 H H 0 25.047 53.130 -3.278 -R5W H15 H H 0 27.891 51.663 -0.856 -R5W H16 H H 0 28.158 49.819 0.702 -R5W H17 H H 0 27.685 48.326 0.766 -R5W H18 H H 0 27.240 49.338 1.877 +R5W N1 N1 N N20 0 24.179 49.678 -0.536 +R5W N3 N2 N N31 0 20.824 50.824 -6.365 +R5W C4 C1 C C 0 22.202 52.764 -2.832 +R5W C5 C2 C CH2 0 20.955 52.458 -3.649 +R5W C6 C3 C CH2 0 21.062 52.965 -5.098 +R5W C7 C4 C CT 0 21.643 52.007 -6.128 +R5W C8 C5 C CH2 0 23.156 51.833 -6.157 +R5W C10 C6 C CSP 0 25.341 52.969 -6.588 +R5W C13 C7 C CR16 0 26.576 52.578 -2.163 +R5W O O1 O O 0 22.460 53.916 -2.467 +R5W N4 N3 N N31 0 20.971 51.897 -7.417 +R5W C9 C8 C CH2 0 23.930 52.878 -6.980 +R5W C11 C9 C CSP 0 26.472 53.045 -6.271 +R5W N2 N4 N NH1 0 22.976 51.676 -2.472 +R5W C3 C10 C CR6 0 24.341 51.642 -2.107 +R5W C12 C11 C CR16 0 25.255 52.603 -2.578 +R5W C14 C12 C CR16 0 27.005 51.647 -1.275 +R5W N5 N5 N NH0 0 26.117 50.695 -0.768 +R5W C1 C13 C CR5 0 26.272 49.667 0.137 +R5W C C14 C CH3 0 27.513 49.293 0.847 +R5W C2 C15 C CR56 0 24.796 50.673 -1.180 +R5W N N6 N N20 0 25.131 49.051 0.286 +R5W H1 H1 H H 0 21.261 50.128 -6.785 +R5W H2 H2 H H 0 20.792 51.490 -3.653 +R5W H3 H3 H H 0 20.183 52.883 -3.217 +R5W H4 H4 H H 0 20.159 53.207 -5.398 +R5W H5 H5 H H 0 21.601 53.788 -5.106 +R5W H6 H6 H H 0 23.494 51.849 -5.236 +R5W H7 H7 H H 0 23.357 50.946 -6.524 +R5W H8 H8 H H 0 27.197 53.218 -2.502 +R5W H9 H9 H H 0 20.150 52.315 -7.444 +R5W H10 H10 H H 0 23.877 52.646 -7.930 +R5W H11 H11 H H 0 23.512 53.757 -6.871 +R5W H12 H12 H H 0 27.388 53.108 -6.014 +R5W H13 H13 H H 0 22.594 50.891 -2.434 +R5W H14 H14 H H 0 24.963 53.257 -3.189 +R5W H15 H15 H H 0 27.920 51.643 -0.997 +R5W H16 H16 H H 0 28.039 50.087 1.022 +R5W H17 H17 H H 0 28.026 48.680 0.300 +R5W H18 H18 H H 0 27.288 48.865 1.686 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R5W N1 N[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a]){1|C<4>,1|N<3>,2|C<3>} +R5W N3 N[3](C[3]N[3]CC)(N[3]C[3]H)(H) +R5W C4 C(NC[6]H)(CCHH)(O) +R5W C5 C(CC[3]HH)(CNO)(H)2 +R5W C6 C(C[3]N[3]2C)(CCHH)(H)2 +R5W C7 C[3](N[3]N[3]H)2(CCHH)2 +R5W C8 C(C[3]N[3]2C)(CCHH)(H)2 +R5W C10 C(CCHH)(CH) +R5W C13 C[6](C[6]N[5a,6]H)(C[6]C[6]H)(H){1|N<3>,2|C<3>} +R5W O O(CCN) +R5W N4 N[3](C[3]N[3]CC)(N[3]C[3]H)(H) +R5W C9 C(CC[3]HH)(CC)(H)2 +R5W C11 C(CC)(H) +R5W N2 N(C[6]C[5a,6]C[6])(CCO)(H) +R5W C3 C[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]H)(NCH){1|H<1>,1|N<2>,2|C<3>} +R5W C12 C[6](C[6]C[5a,6]N)(C[6]C[6]H)(H){1|H<1>,1|N<2>,1|N<3>} +R5W C14 C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|H<1>,2|N<2>} +R5W N5 N[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]C)(C[6]C[6]H){1|C<3>,1|H<1>,1|N<3>} +R5W C1 C[5a](N[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3){1|H<1>,2|C<3>} +R5W C C(C[5a]N[5a,6]N[5a])(H)3 +R5W C2 C[5a,6](N[5a,6]C[5a]C[6])(N[5a]N[5a])(C[6]C[6]N){1|C<3>,1|C<4>,2|H<1>} +R5W N N[5a](C[5a]N[5a,6]C)(N[5a]C[5a,6]){2|C<3>} +R5W H1 H(N[3]C[3]N[3]) +R5W H2 H(CCCH) +R5W H3 H(CCCH) +R5W H4 H(CC[3]CH) +R5W H5 H(CC[3]CH) +R5W H6 H(CC[3]CH) +R5W H7 H(CC[3]CH) +R5W H8 H(C[6]C[6]2) +R5W H9 H(N[3]C[3]N[3]) +R5W H10 H(CCCH) +R5W H11 H(CCCH) +R5W H12 H(CC) +R5W H13 H(NC[6]C) +R5W H14 H(C[6]C[6]2) +R5W H15 H(C[6]N[5a,6]C[6]) +R5W H16 H(CC[5a]HH) +R5W H17 H(CC[5a]HH) +R5W H18 H(CC[5a]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R5W C10 C11 TRIPLE n 1.180 0.0167 1.180 0.0167 -R5W C10 C9 SINGLE n 1.477 0.0200 1.477 0.0200 -R5W N3 N4 SINGLE n 1.462 0.0200 1.462 0.0200 -R5W C7 N4 SINGLE n 1.480 0.0200 1.480 0.0200 -R5W C8 C9 SINGLE n 1.526 0.0111 1.526 0.0111 -R5W C7 C8 SINGLE n 1.509 0.0116 1.509 0.0116 -R5W N3 C7 SINGLE n 1.480 0.0200 1.480 0.0200 -R5W C6 C7 SINGLE n 1.509 0.0116 1.509 0.0116 -R5W C5 C6 SINGLE n 1.537 0.0100 1.537 0.0100 -R5W C4 C5 SINGLE n 1.511 0.0141 1.511 0.0141 -R5W C4 O DOUBLE n 1.223 0.0143 1.223 0.0143 -R5W C4 N2 SINGLE n 1.355 0.0136 1.355 0.0136 -R5W N2 C3 SINGLE n 1.396 0.0107 1.396 0.0107 -R5W C3 C12 DOUBLE y 1.380 0.0148 1.380 0.0148 -R5W C3 C2 SINGLE y 1.406 0.0100 1.406 0.0100 -R5W C13 C12 SINGLE y 1.391 0.0199 1.391 0.0199 -R5W N1 C2 DOUBLE y 1.334 0.0200 1.334 0.0200 -R5W N5 C2 SINGLE y 1.380 0.0168 1.380 0.0168 -R5W N1 N SINGLE y 1.398 0.0143 1.398 0.0143 -R5W C13 C14 DOUBLE y 1.341 0.0137 1.341 0.0137 -R5W C14 N5 SINGLE y 1.400 0.0200 1.400 0.0200 -R5W N5 C1 SINGLE y 1.396 0.0161 1.396 0.0161 -R5W C1 N DOUBLE y 1.302 0.0100 1.302 0.0100 -R5W C1 C SINGLE n 1.481 0.0100 1.481 0.0100 -R5W N3 H1 SINGLE n 1.036 0.0160 0.916 0.0200 -R5W C5 H2 SINGLE n 1.089 0.0100 0.981 0.0185 -R5W C5 H3 SINGLE n 1.089 0.0100 0.981 0.0185 -R5W C6 H4 SINGLE n 1.089 0.0100 0.981 0.0115 -R5W C6 H5 SINGLE n 1.089 0.0100 0.981 0.0115 -R5W C8 H6 SINGLE n 1.089 0.0100 0.980 0.0160 -R5W C8 H7 SINGLE n 1.089 0.0100 0.980 0.0160 -R5W C13 H8 SINGLE n 1.082 0.0130 0.932 0.0100 -R5W N4 H9 SINGLE n 1.036 0.0160 0.916 0.0200 -R5W C9 H10 SINGLE n 1.089 0.0100 0.983 0.0183 -R5W C9 H11 SINGLE n 1.089 0.0100 0.983 0.0183 -R5W C11 H12 SINGLE n 1.048 0.0100 0.950 0.0200 -R5W N2 H13 SINGLE n 1.016 0.0100 0.872 0.0200 -R5W C12 H14 SINGLE n 1.082 0.0130 0.942 0.0156 -R5W C14 H15 SINGLE n 1.082 0.0130 0.933 0.0100 -R5W C H16 SINGLE n 1.089 0.0100 0.960 0.0100 -R5W C H17 SINGLE n 1.089 0.0100 0.960 0.0100 -R5W C H18 SINGLE n 1.089 0.0100 0.960 0.0100 +R5W C10 C11 TRIPLE n 1.178 0.0132 1.178 0.0132 +R5W C10 C9 SINGLE n 1.466 0.0111 1.466 0.0111 +R5W N3 N4 SINGLE n 1.509 0.0100 1.509 0.0100 +R5W C7 N4 SINGLE n 1.453 0.0100 1.453 0.0100 +R5W C8 C9 SINGLE n 1.527 0.0200 1.527 0.0200 +R5W C7 C8 SINGLE n 1.510 0.0119 1.510 0.0119 +R5W N3 C7 SINGLE n 1.453 0.0100 1.453 0.0100 +R5W C6 C7 SINGLE n 1.510 0.0119 1.510 0.0119 +R5W C5 C6 SINGLE n 1.522 0.0188 1.522 0.0188 +R5W C4 C5 SINGLE n 1.517 0.0118 1.517 0.0118 +R5W C4 O DOUBLE n 1.234 0.0150 1.234 0.0150 +R5W C4 N2 SINGLE n 1.368 0.0138 1.368 0.0138 +R5W N2 C3 SINGLE n 1.399 0.0159 1.399 0.0159 +R5W C3 C12 DOUBLE n 1.391 0.0157 1.391 0.0157 +R5W C3 C2 SINGLE n 1.410 0.0150 1.410 0.0150 +R5W C13 C12 SINGLE n 1.379 0.0148 1.379 0.0148 +R5W N1 C2 DOUBLE y 1.341 0.0199 1.341 0.0199 +R5W N5 C2 SINGLE y 1.384 0.0135 1.384 0.0135 +R5W N1 N SINGLE y 1.405 0.0100 1.405 0.0100 +R5W C13 C14 DOUBLE n 1.351 0.0123 1.351 0.0123 +R5W C14 N5 SINGLE n 1.384 0.0183 1.384 0.0183 +R5W N5 C1 SINGLE y 1.375 0.0127 1.375 0.0127 +R5W C1 N DOUBLE y 1.304 0.0100 1.304 0.0100 +R5W C1 C SINGLE n 1.476 0.0153 1.476 0.0153 +R5W N3 H1 SINGLE n 1.018 0.0520 0.916 0.0160 +R5W C5 H2 SINGLE n 1.092 0.0100 0.981 0.0172 +R5W C5 H3 SINGLE n 1.092 0.0100 0.981 0.0172 +R5W C6 H4 SINGLE n 1.092 0.0100 0.983 0.0107 +R5W C6 H5 SINGLE n 1.092 0.0100 0.983 0.0107 +R5W C8 H6 SINGLE n 1.092 0.0100 0.981 0.0162 +R5W C8 H7 SINGLE n 1.092 0.0100 0.981 0.0162 +R5W C13 H8 SINGLE n 1.085 0.0150 0.954 0.0200 +R5W N4 H9 SINGLE n 1.018 0.0520 0.916 0.0160 +R5W C9 H10 SINGLE n 1.092 0.0100 0.979 0.0200 +R5W C9 H11 SINGLE n 1.092 0.0100 0.979 0.0200 +R5W C11 H12 SINGLE n 1.044 0.0220 0.953 0.0200 +R5W N2 H13 SINGLE n 1.013 0.0120 0.870 0.0200 +R5W C12 H14 SINGLE n 1.085 0.0150 0.942 0.0178 +R5W C14 H15 SINGLE n 1.085 0.0150 0.956 0.0200 +R5W C H16 SINGLE n 1.092 0.0100 0.968 0.0100 +R5W C H17 SINGLE n 1.092 0.0100 0.968 0.0100 +R5W C H18 SINGLE n 1.092 0.0100 0.968 0.0100 loop_ _chem_comp_angle.comp_id @@ -120,79 +166,79 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R5W C2 N1 N 106.783 1.50 -R5W N4 N3 C7 109.471 3.00 -R5W N4 N3 H1 109.471 3.00 -R5W C7 N3 H1 109.715 3.00 -R5W C5 C4 O 122.499 1.50 -R5W C5 C4 N2 114.440 1.50 -R5W O C4 N2 123.061 1.50 -R5W C6 C5 C4 113.547 2.22 -R5W C6 C5 H2 109.196 1.50 -R5W C6 C5 H3 109.196 1.50 -R5W C4 C5 H2 108.894 1.50 -R5W C4 C5 H3 108.894 1.50 -R5W H2 C5 H3 107.705 1.50 -R5W C7 C6 C5 112.541 2.49 -R5W C7 C6 H4 109.257 1.50 -R5W C7 C6 H5 109.257 1.50 -R5W C5 C6 H4 109.202 1.50 -R5W C5 C6 H5 109.202 1.50 -R5W H4 C6 H5 107.717 1.63 -R5W N4 C7 C8 116.701 3.00 -R5W N4 C7 N3 109.471 3.00 -R5W N4 C7 C6 116.701 3.00 -R5W C8 C7 N3 116.701 3.00 -R5W C8 C7 C6 114.509 1.76 -R5W N3 C7 C6 116.701 3.00 -R5W C9 C8 C7 112.541 2.49 -R5W C9 C8 H6 108.910 1.50 -R5W C9 C8 H7 108.910 1.50 -R5W C7 C8 H6 109.257 1.50 -R5W C7 C8 H7 109.257 1.50 -R5W H6 C8 H7 107.717 1.63 -R5W C11 C10 C9 177.449 1.50 -R5W C12 C13 C14 120.812 1.50 -R5W C12 C13 H8 120.068 1.50 -R5W C14 C13 H8 119.120 1.50 -R5W N3 N4 C7 109.471 3.00 -R5W N3 N4 H9 109.471 3.00 -R5W C7 N4 H9 109.715 3.00 -R5W C10 C9 C8 112.496 2.19 -R5W C10 C9 H10 109.115 1.50 -R5W C10 C9 H11 109.115 1.50 -R5W C8 C9 H10 109.556 1.50 -R5W C8 C9 H11 109.556 1.50 -R5W H10 C9 H11 107.947 1.50 -R5W C10 C11 H12 179.884 1.50 -R5W C4 N2 C3 127.136 1.61 -R5W C4 N2 H13 116.668 1.50 -R5W C3 N2 H13 116.196 2.17 -R5W N2 C3 C12 120.230 3.00 -R5W N2 C3 C2 122.703 3.00 -R5W C12 C3 C2 117.067 1.50 -R5W C3 C12 C13 119.383 1.50 -R5W C3 C12 H14 120.242 1.50 -R5W C13 C12 H14 120.375 1.50 -R5W C13 C14 N5 119.707 3.00 -R5W C13 C14 H15 120.586 1.50 -R5W N5 C14 H15 119.707 3.00 -R5W C2 N5 C14 109.471 3.00 -R5W C2 N5 C1 107.156 1.50 -R5W C14 N5 C1 125.931 2.87 -R5W N5 C1 N 111.300 1.50 -R5W N5 C1 C 125.039 1.50 -R5W N C1 C 123.661 3.00 -R5W C1 C H16 109.454 1.50 -R5W C1 C H17 109.454 1.50 -R5W C1 C H18 109.454 1.50 -R5W H16 C H17 109.493 1.50 -R5W H16 C H18 109.493 1.50 -R5W H17 C H18 109.493 1.50 -R5W C3 C2 N1 129.516 2.11 -R5W C3 C2 N5 120.017 1.50 -R5W N1 C2 N5 110.467 1.50 -R5W N1 N C1 108.142 1.50 +R5W C2 N1 N 107.680 1.50 +R5W N4 N3 C7 58.734 1.50 +R5W N4 N3 H1 105.520 3.00 +R5W C7 N3 H1 109.215 3.00 +R5W C5 C4 O 122.661 1.50 +R5W C5 C4 N2 114.279 1.50 +R5W O C4 N2 123.060 1.50 +R5W C6 C5 C4 113.255 3.00 +R5W C6 C5 H2 109.149 1.50 +R5W C6 C5 H3 109.149 1.50 +R5W C4 C5 H2 108.903 1.50 +R5W C4 C5 H3 108.903 1.50 +R5W H2 C5 H3 107.705 2.23 +R5W C7 C6 C5 112.591 3.00 +R5W C7 C6 H4 108.495 1.50 +R5W C7 C6 H5 108.495 1.50 +R5W C5 C6 H4 109.171 1.50 +R5W C5 C6 H5 109.171 1.50 +R5W H4 C6 H5 107.876 1.50 +R5W N4 C7 C8 116.575 3.00 +R5W N4 C7 N3 62.533 1.50 +R5W N4 C7 C6 116.575 3.00 +R5W C8 C7 N3 116.575 3.00 +R5W C8 C7 C6 114.336 3.00 +R5W N3 C7 C6 116.575 3.00 +R5W C9 C8 C7 112.591 3.00 +R5W C9 C8 H6 108.877 1.50 +R5W C9 C8 H7 108.877 1.50 +R5W C7 C8 H6 108.495 1.50 +R5W C7 C8 H7 108.495 1.50 +R5W H6 C8 H7 107.876 1.50 +R5W C11 C10 C9 180.000 3.00 +R5W C12 C13 C14 120.053 1.50 +R5W C12 C13 H8 120.465 1.50 +R5W C14 C13 H8 119.482 1.50 +R5W N3 N4 C7 58.734 1.50 +R5W N3 N4 H9 105.520 3.00 +R5W C7 N4 H9 109.215 3.00 +R5W C10 C9 C8 112.407 3.00 +R5W C10 C9 H10 109.201 1.50 +R5W C10 C9 H11 109.201 1.50 +R5W C8 C9 H10 109.504 1.51 +R5W C8 C9 H11 109.504 1.51 +R5W H10 C9 H11 107.784 3.00 +R5W C10 C11 H12 180.000 3.00 +R5W C4 N2 C3 126.273 3.00 +R5W C4 N2 H13 117.790 3.00 +R5W C3 N2 H13 115.937 3.00 +R5W N2 C3 C12 118.653 3.00 +R5W N2 C3 C2 121.874 3.00 +R5W C12 C3 C2 119.473 2.90 +R5W C3 C12 C13 119.704 1.50 +R5W C3 C12 H14 119.560 3.00 +R5W C13 C12 H14 120.735 1.50 +R5W C13 C14 N5 119.227 1.50 +R5W C13 C14 H15 121.180 3.00 +R5W N5 C14 H15 119.593 3.00 +R5W C2 N5 C14 121.407 1.50 +R5W C2 N5 C1 107.612 2.73 +R5W C14 N5 C1 130.981 3.00 +R5W N5 C1 N 108.322 2.69 +R5W N5 C1 C 125.885 3.00 +R5W N C1 C 125.793 3.00 +R5W C1 C H16 109.472 1.50 +R5W C1 C H17 109.472 1.50 +R5W C1 C H18 109.472 1.50 +R5W H16 C H17 109.478 1.50 +R5W H16 C H18 109.478 1.50 +R5W H17 C H18 109.478 1.50 +R5W C3 C2 N1 131.231 3.00 +R5W C3 C2 N5 120.136 1.50 +R5W N1 C2 N5 108.633 3.00 +R5W N1 N C1 107.753 1.50 loop_ _chem_comp_tor.comp_id @@ -204,28 +250,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R5W const_sp2_sp2_6 C3 C2 N1 N 180.000 5.0 2 -R5W sp2_sp2_27 H8 C13 C14 N5 180.000 5.0 2 -R5W sp2_sp2_24 C2 C3 N2 H13 180.000 5.0 2 -R5W sp2_sp2_6 C13 C12 C3 N2 180.000 5.0 2 -R5W sp2_sp2_12 N1 C2 C3 N2 0.000 5.0 2 -R5W sp2_sp2_13 C13 C14 N5 C2 0.000 5.0 2 -R5W const_sp2_sp2_9 C C1 N5 C2 180.000 5.0 2 -R5W const_sp2_sp2_1 C3 C2 N5 C14 0.000 5.0 2 -R5W sp2_sp3_10 N C1 C H16 -30.000 10.0 6 -R5W const_12 C C1 N N1 180.000 10.0 2 -R5W sp3_sp3_39 C5 C6 C7 N4 -60.000 10.0 3 -R5W sp2_sp2_20 O C4 N2 H13 180.000 5.0 2 -R5W sp2_sp3_5 N2 C4 C5 C6 -60.000 10.0 6 -R5W sp3_sp3_50 H2 C5 C6 C7 60.000 10.0 3 -R5W sp3_sp3_43 H4 C6 C7 C8 -60.000 10.0 3 -R5W other_tor_1 C9 C10 C11 H12 180.000 10.0 1 -R5W sp3_sp3_31 C6 C7 C8 H7 180.000 10.0 3 -R5W sp3_sp3_16 C7 C8 C9 H11 60.000 10.0 3 -R5W sp3_sp3_13 C11 C10 C9 H11 60.000 10.0 3 -R5W sp3_sp3_12 C11 C10 C9 H10 -60.000 10.0 3 -R5W sp2_sp2_1 C3 C12 C13 C14 0.000 5.0 2 -R5W sp2_sp2_28 H8 C13 C14 H15 0.000 5.0 2 +R5W const_0 C3 C2 N1 N 180.000 0.0 1 +R5W sp2_sp2_1 C12 C13 C14 N5 0.000 5.0 1 +R5W sp2_sp2_2 C12 C3 N2 H13 0.000 5.0 2 +R5W sp2_sp2_3 C13 C12 C3 N2 180.000 5.0 1 +R5W sp2_sp2_4 N1 C2 C3 N2 0.000 5.0 1 +R5W sp2_sp2_5 C13 C14 N5 C2 0.000 5.0 1 +R5W const_1 C C1 N5 C2 180.000 0.0 1 +R5W const_2 C3 C2 N5 C14 0.000 0.0 1 +R5W sp2_sp3_1 N5 C1 C H17 -90.000 20.0 6 +R5W const_3 C C1 N N1 180.000 0.0 1 +R5W sp3_sp3_1 C8 C7 N3 H1 60.000 10.0 3 +R5W sp2_sp2_6 C5 C4 N2 H13 0.000 5.0 2 +R5W sp2_sp3_2 O C4 C5 C6 120.000 20.0 6 +R5W sp3_sp3_2 C4 C5 C6 H4 -60.000 10.0 3 +R5W sp3_sp3_3 C5 C6 C7 C8 60.000 10.0 3 +R5W sp3_sp3_4 C8 C7 N4 N3 60.000 10.0 3 +R5W sp3_sp3_5 C6 C7 C8 C9 -60.000 10.0 3 +R5W sp3_sp3_6 C7 C8 C9 C10 180.000 10.0 3 +R5W sp2_sp2_7 C3 C12 C13 C14 0.000 5.0 1 +R5W sp2_sp2_8 C12 C13 C14 H15 180.000 5.0 1 loop_ _chem_comp_chir.comp_id @@ -244,28 +288,58 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -R5W plan-1 C 0.020 -R5W plan-1 C1 0.020 -R5W plan-1 C12 0.020 -R5W plan-1 C13 0.020 +R5W plan-1 C 0.020 +R5W plan-1 C1 0.020 R5W plan-1 C14 0.020 -R5W plan-1 C2 0.020 -R5W plan-1 C3 0.020 -R5W plan-1 H14 0.020 -R5W plan-1 H15 0.020 -R5W plan-1 H8 0.020 -R5W plan-1 N 0.020 -R5W plan-1 N1 0.020 -R5W plan-1 N2 0.020 -R5W plan-1 N5 0.020 -R5W plan-2 C4 0.020 -R5W plan-2 C5 0.020 -R5W plan-2 N2 0.020 -R5W plan-2 O 0.020 -R5W plan-3 C3 0.020 -R5W plan-3 C4 0.020 -R5W plan-3 H13 0.020 -R5W plan-3 N2 0.020 +R5W plan-1 C2 0.020 +R5W plan-1 C3 0.020 +R5W plan-1 N 0.020 +R5W plan-1 N1 0.020 +R5W plan-1 N5 0.020 +R5W plan-2 C4 0.020 +R5W plan-2 C5 0.020 +R5W plan-2 N2 0.020 +R5W plan-2 O 0.020 +R5W plan-3 C12 0.020 +R5W plan-3 C13 0.020 +R5W plan-3 C14 0.020 +R5W plan-3 H8 0.020 +R5W plan-4 C3 0.020 +R5W plan-4 C4 0.020 +R5W plan-4 H13 0.020 +R5W plan-4 N2 0.020 +R5W plan-5 C12 0.020 +R5W plan-5 C2 0.020 +R5W plan-5 C3 0.020 +R5W plan-5 N2 0.020 +R5W plan-6 C12 0.020 +R5W plan-6 C13 0.020 +R5W plan-6 C3 0.020 +R5W plan-6 H14 0.020 +R5W plan-7 C13 0.020 +R5W plan-7 C14 0.020 +R5W plan-7 H15 0.020 +R5W plan-7 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +R5W ring-1 N1 YES +R5W ring-1 N5 YES +R5W ring-1 C1 YES +R5W ring-1 C2 YES +R5W ring-1 N YES +R5W ring-2 N3 NO +R5W ring-2 C7 NO +R5W ring-2 N4 NO +R5W ring-3 C13 NO +R5W ring-3 C3 NO +R5W ring-3 C12 NO +R5W ring-3 C14 NO +R5W ring-3 N5 NO +R5W ring-3 C2 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -273,19 +347,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -R5W InChI InChI 1.03 InChI=1S/C15H18N6O/c1-3-4-8-15(19-20-15)9-7-13(22)16-12-6-5-10-21-11(2)17-18-14(12)21/h1,5-6,10,19-20H,4,7-9H2,2H3,(H,16,22) -R5W InChIKey InChI 1.03 ORABFPNDOBHUSL-UHFFFAOYSA-N -R5W SMILES_CANONICAL CACTVS 3.385 Cc1nnc2n1cccc2NC(=O)CCC3(CCC#C)NN3 -R5W SMILES CACTVS 3.385 Cc1nnc2n1cccc2NC(=O)CCC3(CCC#C)NN3 -R5W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1nnc2n1cccc2NC(=O)CCC3(NN3)CCC#C -R5W SMILES "OpenEye OEToolkits" 2.0.7 Cc1nnc2n1cccc2NC(=O)CCC3(NN3)CCC#C +R5W InChI InChI 1.03 "InChI=1S/C15H18N6O/c1-3-4-8-15(19-20-15)9-7-13(22)16-12-6-5-10-21-11(2)17-18-14(12)21/h1,5-6,10,19-20H,4,7-9H2,2H3,(H,16,22)" +R5W InChIKey InChI 1.03 ORABFPNDOBHUSL-UHFFFAOYSA-N +R5W SMILES_CANONICAL CACTVS 3.385 "Cc1nnc2n1cccc2NC(=O)CCC3(CCC#C)NN3" +R5W SMILES CACTVS 3.385 "Cc1nnc2n1cccc2NC(=O)CCC3(CCC#C)NN3" +R5W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nnc2n1cccc2NC(=O)CCC3(NN3)CCC#C" +R5W SMILES "OpenEye OEToolkits" 2.0.7 "Cc1nnc2n1cccc2NC(=O)CCC3(NN3)CCC#C" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -R5W acedrg 243 "dictionary generator" -R5W acedrg_database 11 "data source" -R5W rdkit 2017.03.2 "Chemoinformatics tool" -R5W refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R5W acedrg 326 "dictionary generator" +R5W acedrg_database 12 "data source" +R5W rdkit 2023.03.3 "Chemoinformatics tool" +R5W servalcat 0.4.120 'optimization tool' diff --git a/r/R62.cif b/r/R62.cif index 5f4a2588b..033b596c1 100644 --- a/r/R62.cif +++ b/r/R62.cif @@ -13,117 +13,169 @@ data_comp_R62 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R62 C4 C CH2 0 8.321 -17.246 23.062 -R62 C14 C CR16 0 7.732 -12.683 14.253 -R62 C5 C CH2 0 6.901 -17.490 22.580 -R62 C6 C CT 0 6.741 -17.377 21.050 -R62 C11 C CSP 0 7.561 -14.437 17.335 -R62 C7 C CH3 0 5.244 -17.204 20.757 -R62 C8 C CH3 0 7.208 -18.690 20.403 -R62 C9 C CR66 0 7.521 -16.196 20.487 -R62 C10 C CR6 0 7.893 -14.802 18.685 -R62 C12 C CSP 0 7.296 -14.116 16.213 -R62 C13 C CR6 0 7.032 -13.737 14.852 -R62 N1 N NRD6 0 7.242 -15.822 19.219 -R62 N2 N NRD6 0 9.171 -14.453 20.677 -R62 C3 C CH3 0 8.337 -14.810 23.642 -R62 C1 C CH3 0 10.405 -15.920 22.819 -R62 C2 C CT 0 8.878 -15.865 22.664 -R62 C15 C CR16 0 7.478 -12.318 12.942 -R62 C16 C CR6 0 6.517 -12.995 12.192 -R62 C17 C C 0 6.243 -12.598 10.773 -R62 O1 O O 0 6.239 -13.494 9.910 -R62 O2 O OC -1 6.035 -11.394 10.538 -R62 C18 C CR16 0 5.814 -14.045 12.781 -R62 C19 C CR16 0 6.068 -14.413 14.095 -R62 C20 C CR16 0 8.876 -14.098 19.413 -R62 C21 C CR66 0 8.511 -15.499 21.232 -R62 H7 H H 0 8.345 -17.326 24.028 -R62 H8 H H 0 8.901 -17.934 22.699 -R62 H17 H H 0 8.384 -12.217 14.747 -R62 H10 H H 0 6.621 -18.376 22.858 -R62 H9 H H 0 6.309 -16.850 23.004 -R62 H13 H H 0 4.970 -16.299 20.977 -R62 H11 H H 0 4.732 -17.834 21.291 -R62 H12 H H 0 5.073 -17.372 19.815 -R62 H14 H H 0 7.499 -18.524 19.491 -R62 H15 H H 0 6.475 -19.327 20.391 -R62 H16 H H 0 7.946 -19.065 20.908 -R62 H4 H H 0 8.311 -13.941 23.211 -R62 H5 H H 0 8.914 -14.761 24.422 -R62 H6 H H 0 7.441 -15.050 23.926 -R62 H1 H H 0 10.790 -16.421 22.082 -R62 H2 H H 0 10.632 -16.355 23.657 -R62 H3 H H 0 10.767 -15.018 22.820 -R62 H18 H H 0 7.958 -11.607 12.555 -R62 H19 H H 0 5.163 -14.510 12.285 -R62 H20 H H 0 5.587 -15.124 14.481 -R62 H21 H H 0 9.330 -13.376 19.020 +R62 C4 C1 C CH2 0 8.290 -17.252 23.080 +R62 C14 C2 C CR16 0 7.770 -12.696 14.235 +R62 C5 C3 C CH2 0 6.885 -17.521 22.558 +R62 C6 C4 C CT 0 6.727 -17.404 21.021 +R62 C11 C5 C CSP 0 7.631 -14.439 17.325 +R62 C7 C6 C CH3 0 5.227 -17.202 20.691 +R62 C8 C7 C CH3 0 7.225 -18.689 20.313 +R62 C9 C8 C CR66 0 7.522 -16.216 20.474 +R62 C10 C9 C CR6 0 7.932 -14.822 18.681 +R62 C12 C10 C CSP 0 7.380 -14.119 16.201 +R62 C13 C11 C CR6 0 7.078 -13.735 14.850 +R62 N1 N1 N N20 0 7.267 -15.844 19.203 +R62 N2 N2 N N20 0 9.186 -14.480 20.681 +R62 C3 C12 C CH3 0 8.342 -14.755 23.596 +R62 C1 C13 C CH3 0 10.424 -15.939 22.823 +R62 C2 C14 C CT 0 8.884 -15.879 22.677 +R62 C15 C15 C CR16 0 7.481 -12.325 12.937 +R62 C16 C16 C CR6 0 6.487 -12.985 12.214 +R62 C17 C17 C C 0 6.164 -12.578 10.778 +R62 O1 O1 O O 0 5.261 -13.194 10.154 +R62 O2 O2 O OC -1 6.808 -11.634 10.249 +R62 C18 C18 C CR16 0 5.794 -14.027 12.833 +R62 C19 C19 C CR16 0 6.086 -14.393 14.129 +R62 C20 C20 C CR16 0 8.918 -14.121 19.431 +R62 C21 C21 C CR66 0 8.527 -15.522 21.233 +R62 H7 H7 H H 0 8.882 -17.967 22.752 +R62 H8 H8 H H 0 8.279 -17.323 24.062 +R62 H17 H17 H H 0 8.445 -12.240 14.710 +R62 H10 H10 H H 0 6.611 -18.423 22.843 +R62 H9 H9 H H 0 6.268 -16.889 22.993 +R62 H13 H13 H H 0 5.090 -17.214 19.729 +R62 H11 H11 H H 0 4.930 -16.347 21.042 +R62 H12 H12 H H 0 4.699 -17.913 21.095 +R62 H14 H14 H H 0 6.743 -19.463 20.650 +R62 H15 H15 H H 0 8.174 -18.806 20.479 +R62 H16 H16 H H 0 7.079 -18.614 19.355 +R62 H4 H4 H H 0 8.540 -14.961 24.526 +R62 H5 H5 H H 0 7.381 -14.676 23.484 +R62 H6 H6 H H 0 8.757 -13.909 23.361 +R62 H1 H1 H H 0 10.662 -16.228 23.721 +R62 H2 H2 H H 0 10.811 -15.063 22.661 +R62 H3 H3 H H 0 10.786 -16.569 22.178 +R62 H18 H18 H H 0 7.962 -11.620 12.541 +R62 H19 H19 H H 0 5.119 -14.487 12.365 +R62 H20 H20 H H 0 5.608 -15.099 14.531 +R62 H21 H21 H H 0 9.386 -13.398 19.048 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R62 C4 C[6](C[6]C[6,6a]CC)(C[6]C[6]HH)(H)2{1|C<3>,1|N<2>,2|C<4>} +R62 C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +R62 C5 C[6](C[6]C[6,6a]CC)(C[6]C[6]HH)(H)2{1|C<3>,1|N<2>,2|C<4>} +R62 C6 C[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6]HH)(CH3)2{1|C<3>,1|C<4>,1|N<2>,2|H<1>} +R62 C11 C(C[6a]C[6a]N[6a])(CC[6a]) +R62 C7 C(C[6]C[6,6a]C[6]C)(H)3 +R62 C8 C(C[6]C[6,6a]C[6]C)(H)3 +R62 C9 C[6,6a](C[6,6a]N[6a]C[6])(C[6]C[6]CC)(N[6a]C[6a]){1|C<2>,1|C<3>,2|H<1>,3|C<4>} +R62 C10 C[6a](N[6a]C[6,6a])(C[6a]N[6a]H)(CC){1|C<3>,1|C<4>} +R62 C12 C(C[6a]C[6a]2)(CC[6a]) +R62 C13 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +R62 N1 N[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]C){1|H<1>,1|N<2>,4|C<4>} +R62 N2 N[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H){1|C<2>,1|N<2>,4|C<4>} +R62 C3 C(C[6]C[6,6a]C[6]C)(H)3 +R62 C1 C(C[6]C[6,6a]C[6]C)(H)3 +R62 C2 C[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6]HH)(CH3)2{1|C<3>,1|C<4>,1|N<2>,2|H<1>} +R62 C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +R62 C16 C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>} +R62 C17 C(C[6a]C[6a]2)(O)2 +R62 O1 O(CC[6a]O) +R62 O2 O(CC[6a]O) +R62 C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +R62 C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +R62 C20 C[6a](N[6a]C[6,6a])(C[6a]N[6a]C)(H){1|C<3>,1|C<4>} +R62 C21 C[6,6a](C[6,6a]N[6a]C[6])(C[6]C[6]CC)(N[6a]C[6a]){1|C<3>,3|C<4>,3|H<1>} +R62 H7 H(C[6]C[6]2H) +R62 H8 H(C[6]C[6]2H) +R62 H17 H(C[6a]C[6a]2) +R62 H10 H(C[6]C[6]2H) +R62 H9 H(C[6]C[6]2H) +R62 H13 H(CC[6]HH) +R62 H11 H(CC[6]HH) +R62 H12 H(CC[6]HH) +R62 H14 H(CC[6]HH) +R62 H15 H(CC[6]HH) +R62 H16 H(CC[6]HH) +R62 H4 H(CC[6]HH) +R62 H5 H(CC[6]HH) +R62 H6 H(CC[6]HH) +R62 H1 H(CC[6]HH) +R62 H2 H(CC[6]HH) +R62 H3 H(CC[6]HH) +R62 H18 H(C[6a]C[6a]2) +R62 H19 H(C[6a]C[6a]2) +R62 H20 H(C[6a]C[6a]2) +R62 H21 H(C[6a]C[6a]N[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R62 C17 O1 DOUBLE n 1.244 0.0200 1.244 0.0200 -R62 C17 O2 SINGLE n 1.244 0.0200 1.244 0.0200 -R62 C16 C17 SINGLE n 1.498 0.0200 1.498 0.0200 -R62 C16 C18 DOUBLE y 1.391 0.0100 1.391 0.0100 -R62 C15 C16 SINGLE y 1.391 0.0100 1.391 0.0100 -R62 C18 C19 SINGLE y 1.383 0.0120 1.383 0.0120 +R62 C17 O1 DOUBLE n 1.255 0.0175 1.255 0.0175 +R62 C17 O2 SINGLE n 1.255 0.0175 1.255 0.0175 +R62 C16 C17 SINGLE n 1.507 0.0165 1.507 0.0165 +R62 C16 C18 DOUBLE y 1.392 0.0100 1.392 0.0100 +R62 C15 C16 SINGLE y 1.392 0.0100 1.392 0.0100 +R62 C18 C19 SINGLE y 1.378 0.0100 1.378 0.0100 R62 C14 C15 DOUBLE y 1.381 0.0100 1.381 0.0100 -R62 C13 C19 DOUBLE y 1.396 0.0100 1.396 0.0100 -R62 C14 C13 SINGLE y 1.396 0.0100 1.396 0.0100 -R62 C12 C13 SINGLE n 1.437 0.0100 1.437 0.0100 -R62 C11 C12 TRIPLE n 1.197 0.0100 1.197 0.0100 -R62 C11 C10 SINGLE n 1.437 0.0100 1.437 0.0100 -R62 C10 N1 DOUBLE y 1.313 0.0200 1.313 0.0200 -R62 C10 C20 SINGLE y 1.406 0.0200 1.406 0.0200 -R62 C9 N1 SINGLE y 1.343 0.0122 1.343 0.0122 -R62 N2 C20 DOUBLE y 1.333 0.0200 1.333 0.0200 -R62 C6 C8 SINGLE n 1.532 0.0100 1.532 0.0100 -R62 C6 C9 SINGLE n 1.516 0.0100 1.516 0.0100 -R62 C9 C21 DOUBLE y 1.395 0.0165 1.395 0.0165 -R62 N2 C21 SINGLE y 1.349 0.0100 1.349 0.0100 -R62 C6 C7 SINGLE n 1.532 0.0100 1.532 0.0100 -R62 C5 C6 SINGLE n 1.537 0.0100 1.537 0.0100 -R62 C2 C21 SINGLE n 1.516 0.0100 1.516 0.0100 -R62 C4 C5 SINGLE n 1.516 0.0100 1.516 0.0100 -R62 C1 C2 SINGLE n 1.532 0.0100 1.532 0.0100 -R62 C4 C2 SINGLE n 1.537 0.0100 1.537 0.0100 -R62 C3 C2 SINGLE n 1.532 0.0100 1.532 0.0100 -R62 C4 H7 SINGLE n 1.089 0.0100 0.970 0.0100 -R62 C4 H8 SINGLE n 1.089 0.0100 0.970 0.0100 -R62 C14 H17 SINGLE n 1.082 0.0130 0.941 0.0168 -R62 C5 H10 SINGLE n 1.089 0.0100 0.970 0.0100 -R62 C5 H9 SINGLE n 1.089 0.0100 0.970 0.0100 -R62 C7 H13 SINGLE n 1.089 0.0100 0.971 0.0163 -R62 C7 H11 SINGLE n 1.089 0.0100 0.971 0.0163 -R62 C7 H12 SINGLE n 1.089 0.0100 0.971 0.0163 -R62 C8 H14 SINGLE n 1.089 0.0100 0.971 0.0163 -R62 C8 H15 SINGLE n 1.089 0.0100 0.971 0.0163 -R62 C8 H16 SINGLE n 1.089 0.0100 0.971 0.0163 -R62 C3 H4 SINGLE n 1.089 0.0100 0.971 0.0163 -R62 C3 H5 SINGLE n 1.089 0.0100 0.971 0.0163 -R62 C3 H6 SINGLE n 1.089 0.0100 0.971 0.0163 -R62 C1 H1 SINGLE n 1.089 0.0100 0.971 0.0163 -R62 C1 H2 SINGLE n 1.089 0.0100 0.971 0.0163 -R62 C1 H3 SINGLE n 1.089 0.0100 0.971 0.0163 -R62 C15 H18 SINGLE n 1.082 0.0130 0.941 0.0168 -R62 C18 H19 SINGLE n 1.082 0.0130 0.941 0.0168 -R62 C19 H20 SINGLE n 1.082 0.0130 0.941 0.0168 -R62 C20 H21 SINGLE n 1.082 0.0130 0.939 0.0101 +R62 C13 C19 DOUBLE y 1.393 0.0121 1.393 0.0121 +R62 C14 C13 SINGLE y 1.393 0.0121 1.393 0.0121 +R62 C12 C13 SINGLE n 1.436 0.0111 1.436 0.0111 +R62 C11 C12 TRIPLE n 1.196 0.0100 1.196 0.0100 +R62 C11 C10 SINGLE n 1.440 0.0100 1.440 0.0100 +R62 C10 N1 DOUBLE y 1.328 0.0100 1.328 0.0100 +R62 C10 C20 SINGLE y 1.427 0.0100 1.427 0.0100 +R62 C9 N1 SINGLE y 1.335 0.0164 1.335 0.0164 +R62 N2 C20 DOUBLE y 1.332 0.0200 1.332 0.0200 +R62 C6 C8 SINGLE n 1.538 0.0100 1.538 0.0100 +R62 C6 C9 SINGLE n 1.519 0.0100 1.519 0.0100 +R62 C9 C21 DOUBLE y 1.428 0.0119 1.428 0.0119 +R62 N2 C21 SINGLE y 1.341 0.0135 1.341 0.0135 +R62 C6 C7 SINGLE n 1.538 0.0100 1.538 0.0100 +R62 C5 C6 SINGLE n 1.537 0.0100 1.537 0.0100 +R62 C2 C21 SINGLE n 1.519 0.0100 1.519 0.0100 +R62 C4 C5 SINGLE n 1.517 0.0100 1.517 0.0100 +R62 C1 C2 SINGLE n 1.538 0.0100 1.538 0.0100 +R62 C4 C2 SINGLE n 1.537 0.0100 1.537 0.0100 +R62 C3 C2 SINGLE n 1.538 0.0100 1.538 0.0100 +R62 C4 H7 SINGLE n 1.092 0.0100 0.984 0.0100 +R62 C4 H8 SINGLE n 1.092 0.0100 0.984 0.0100 +R62 C14 H17 SINGLE n 1.085 0.0150 0.943 0.0163 +R62 C5 H10 SINGLE n 1.092 0.0100 0.984 0.0100 +R62 C5 H9 SINGLE n 1.092 0.0100 0.984 0.0100 +R62 C7 H13 SINGLE n 1.092 0.0100 0.970 0.0184 +R62 C7 H11 SINGLE n 1.092 0.0100 0.970 0.0184 +R62 C7 H12 SINGLE n 1.092 0.0100 0.970 0.0184 +R62 C8 H14 SINGLE n 1.092 0.0100 0.970 0.0184 +R62 C8 H15 SINGLE n 1.092 0.0100 0.970 0.0184 +R62 C8 H16 SINGLE n 1.092 0.0100 0.970 0.0184 +R62 C3 H4 SINGLE n 1.092 0.0100 0.970 0.0184 +R62 C3 H5 SINGLE n 1.092 0.0100 0.970 0.0184 +R62 C3 H6 SINGLE n 1.092 0.0100 0.970 0.0184 +R62 C1 H1 SINGLE n 1.092 0.0100 0.970 0.0184 +R62 C1 H2 SINGLE n 1.092 0.0100 0.970 0.0184 +R62 C1 H3 SINGLE n 1.092 0.0100 0.970 0.0184 +R62 C15 H18 SINGLE n 1.085 0.0150 0.942 0.0169 +R62 C18 H19 SINGLE n 1.085 0.0150 0.942 0.0169 +R62 C19 H20 SINGLE n 1.085 0.0150 0.943 0.0163 +R62 C20 H21 SINGLE n 1.085 0.0150 0.943 0.0140 loop_ _chem_comp_angle.comp_id @@ -132,91 +184,91 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R62 C5 C4 C2 112.368 1.50 -R62 C5 C4 H7 109.236 1.50 -R62 C5 C4 H8 109.236 1.50 -R62 C2 C4 H7 108.846 1.50 -R62 C2 C4 H8 108.846 1.50 -R62 H7 C4 H8 107.796 1.50 -R62 C15 C14 C13 120.715 1.50 -R62 C15 C14 H17 119.591 1.50 -R62 C13 C14 H17 119.694 1.50 -R62 C6 C5 C4 112.368 1.50 -R62 C6 C5 H10 108.846 1.50 -R62 C6 C5 H9 108.846 1.50 -R62 C4 C5 H10 109.236 1.50 -R62 C4 C5 H9 109.236 1.50 -R62 H10 C5 H9 107.796 1.50 -R62 C8 C6 C9 110.307 2.08 -R62 C8 C6 C7 108.782 1.50 -R62 C8 C6 C5 108.768 1.68 -R62 C9 C6 C7 110.307 2.08 -R62 C9 C6 C5 111.445 2.09 -R62 C7 C6 C5 108.768 1.68 +R62 C5 C4 C2 112.590 1.50 +R62 C5 C4 H7 109.254 1.56 +R62 C5 C4 H8 109.254 1.56 +R62 C2 C4 H7 109.073 1.50 +R62 C2 C4 H8 109.073 1.50 +R62 H7 C4 H8 107.605 1.56 +R62 C15 C14 C13 120.674 1.50 +R62 C15 C14 H17 119.618 1.50 +R62 C13 C14 H17 119.707 1.50 +R62 C6 C5 C4 112.590 1.50 +R62 C6 C5 H10 109.073 1.50 +R62 C6 C5 H9 109.073 1.50 +R62 C4 C5 H10 109.254 1.56 +R62 C4 C5 H9 109.254 1.56 +R62 H10 C5 H9 107.605 1.56 +R62 C8 C6 C9 108.620 1.50 +R62 C8 C6 C7 109.002 1.50 +R62 C8 C6 C5 110.105 1.50 +R62 C9 C6 C7 108.620 1.50 +R62 C9 C6 C5 110.261 1.50 +R62 C7 C6 C5 110.105 1.50 R62 C12 C11 C10 180.000 3.00 -R62 C6 C7 H13 109.477 1.50 -R62 C6 C7 H11 109.477 1.50 -R62 C6 C7 H12 109.477 1.50 -R62 H13 C7 H11 109.285 1.50 -R62 H13 C7 H12 109.285 1.50 -R62 H11 C7 H12 109.285 1.50 -R62 C6 C8 H14 109.477 1.50 -R62 C6 C8 H15 109.477 1.50 -R62 C6 C8 H16 109.477 1.50 -R62 H14 C8 H15 109.285 1.50 -R62 H14 C8 H16 109.285 1.50 -R62 H15 C8 H16 109.285 1.50 -R62 N1 C9 C6 118.096 2.22 -R62 N1 C9 C21 120.658 1.50 -R62 C6 C9 C21 121.246 1.98 -R62 C11 C10 N1 117.114 1.50 -R62 C11 C10 C20 120.996 1.50 -R62 N1 C10 C20 121.890 1.50 -R62 C13 C12 C11 177.778 1.75 -R62 C19 C13 C14 118.494 1.50 -R62 C19 C13 C12 120.753 1.50 -R62 C14 C13 C12 120.753 1.50 -R62 C10 N1 C9 118.929 1.50 -R62 C20 N2 C21 117.104 1.90 -R62 C2 C3 H4 109.477 1.50 -R62 C2 C3 H5 109.477 1.50 -R62 C2 C3 H6 109.477 1.50 -R62 H4 C3 H5 109.285 1.50 -R62 H4 C3 H6 109.285 1.50 -R62 H5 C3 H6 109.285 1.50 -R62 C2 C1 H1 109.477 1.50 -R62 C2 C1 H2 109.477 1.50 -R62 C2 C1 H3 109.477 1.50 -R62 H1 C1 H2 109.285 1.50 -R62 H1 C1 H3 109.285 1.50 -R62 H2 C1 H3 109.285 1.50 -R62 C21 C2 C1 110.307 2.08 -R62 C21 C2 C4 111.445 2.09 -R62 C21 C2 C3 110.307 2.08 -R62 C1 C2 C4 108.768 1.68 -R62 C1 C2 C3 108.782 1.50 -R62 C4 C2 C3 108.768 1.68 -R62 C16 C15 C14 120.484 1.50 -R62 C16 C15 H18 119.831 1.50 -R62 C14 C15 H18 119.685 1.50 -R62 C17 C16 C18 120.446 1.50 -R62 C17 C16 C15 120.446 1.50 -R62 C18 C16 C15 119.107 1.50 -R62 O1 C17 O2 124.418 1.50 -R62 O1 C17 C16 117.791 1.50 -R62 O2 C17 C16 117.791 1.50 -R62 C16 C18 C19 120.484 1.50 -R62 C16 C18 H19 119.831 1.50 -R62 C19 C18 H19 119.685 1.50 -R62 C18 C19 C13 120.715 1.50 -R62 C18 C19 H20 119.591 1.50 -R62 C13 C19 H20 119.694 1.50 -R62 C10 C20 N2 120.760 1.50 -R62 C10 C20 H21 120.121 1.50 -R62 N2 C20 H21 119.119 1.50 -R62 C9 C21 N2 120.658 1.50 -R62 C9 C21 C2 121.246 1.98 -R62 N2 C21 C2 118.096 2.22 +R62 C6 C7 H13 109.465 1.50 +R62 C6 C7 H11 109.465 1.50 +R62 C6 C7 H12 109.465 1.50 +R62 H13 C7 H11 109.300 1.50 +R62 H13 C7 H12 109.300 1.50 +R62 H11 C7 H12 109.300 1.50 +R62 C6 C8 H14 109.465 1.50 +R62 C6 C8 H15 109.465 1.50 +R62 C6 C8 H16 109.465 1.50 +R62 H14 C8 H15 109.300 1.50 +R62 H14 C8 H16 109.300 1.50 +R62 H15 C8 H16 109.300 1.50 +R62 N1 C9 C6 116.398 1.50 +R62 N1 C9 C21 120.896 1.50 +R62 C6 C9 C21 122.707 1.50 +R62 C11 C10 N1 117.970 1.50 +R62 C11 C10 C20 120.289 2.34 +R62 N1 C10 C20 121.741 1.50 +R62 C13 C12 C11 180.000 3.00 +R62 C19 C13 C14 118.593 1.50 +R62 C19 C13 C12 120.701 1.50 +R62 C14 C13 C12 120.701 1.50 +R62 C10 N1 C9 118.745 1.50 +R62 C20 N2 C21 117.162 2.58 +R62 C2 C3 H4 109.465 1.50 +R62 C2 C3 H5 109.465 1.50 +R62 C2 C3 H6 109.465 1.50 +R62 H4 C3 H5 109.300 1.50 +R62 H4 C3 H6 109.300 1.50 +R62 H5 C3 H6 109.300 1.50 +R62 C2 C1 H1 109.465 1.50 +R62 C2 C1 H2 109.465 1.50 +R62 C2 C1 H3 109.465 1.50 +R62 H1 C1 H2 109.300 1.50 +R62 H1 C1 H3 109.300 1.50 +R62 H2 C1 H3 109.300 1.50 +R62 C21 C2 C1 108.620 1.50 +R62 C21 C2 C4 110.261 1.50 +R62 C21 C2 C3 108.620 1.50 +R62 C1 C2 C4 110.105 1.50 +R62 C1 C2 C3 109.002 1.50 +R62 C4 C2 C3 110.105 1.50 +R62 C16 C15 C14 120.373 1.50 +R62 C16 C15 H18 119.907 1.50 +R62 C14 C15 H18 119.720 1.50 +R62 C17 C16 C18 120.341 1.50 +R62 C17 C16 C15 120.341 1.50 +R62 C18 C16 C15 119.318 1.50 +R62 O1 C17 O2 124.364 2.43 +R62 O1 C17 C16 117.818 1.93 +R62 O2 C17 C16 117.818 1.93 +R62 C16 C18 C19 120.373 1.50 +R62 C16 C18 H19 119.907 1.50 +R62 C19 C18 H19 119.720 1.50 +R62 C18 C19 C13 120.674 1.50 +R62 C18 C19 H20 119.618 1.50 +R62 C13 C19 H20 119.707 1.50 +R62 C10 C20 N2 120.561 1.50 +R62 C10 C20 H21 120.261 1.50 +R62 N2 C20 H21 119.178 1.50 +R62 C9 C21 N2 120.896 1.50 +R62 C9 C21 C2 122.707 1.50 +R62 N2 C21 C2 116.398 1.50 loop_ _chem_comp_tor.comp_id @@ -228,31 +280,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R62 sp3_sp3_49 C1 C2 C4 C5 60.000 10.0 3 -R62 sp3_sp3_1 C2 C4 C5 C6 60.000 10.0 3 -R62 const_31 C12 C13 C19 C18 180.000 10.0 2 -R62 const_sp2_sp2_9 C10 C20 N2 C21 0.000 5.0 2 -R62 const_11 C9 C21 N2 C20 0.000 10.0 2 -R62 sp3_sp3_61 C1 C2 C3 H4 -60.000 10.0 3 -R62 sp3_sp3_39 H1 C1 C2 C3 60.000 10.0 3 -R62 sp2_sp3_9 C9 C21 C2 C1 -120.000 10.0 6 -R62 const_18 C14 C15 C16 C17 180.000 10.0 2 -R62 sp2_sp2_1 C18 C16 C17 O1 180.000 5.0 2 -R62 const_23 C17 C16 C18 C19 180.000 10.0 2 -R62 const_39 C12 C13 C14 C15 180.000 10.0 2 -R62 const_13 C13 C14 C15 C16 0.000 10.0 2 -R62 const_25 C16 C18 C19 C13 0.000 10.0 2 -R62 sp3_sp3_11 C4 C5 C6 C8 60.000 10.0 3 -R62 sp3_sp3_34 C8 C6 C7 H13 -60.000 10.0 3 -R62 sp3_sp3_25 C7 C6 C8 H14 -60.000 10.0 3 -R62 sp2_sp3_6 N1 C9 C6 C8 60.000 10.0 6 -R62 other_tor_4 C12 C11 C10 N1 90.000 10.0 1 -R62 other_tor_3 C10 C11 C12 C13 180.000 10.0 1 -R62 const_sp2_sp2_2 C6 C9 N1 C10 180.000 5.0 2 -R62 const_33 N2 C21 C9 N1 0.000 10.0 2 -R62 const_sp2_sp2_4 C11 C10 N1 C9 180.000 5.0 2 -R62 const_sp2_sp2_7 C11 C10 C20 N2 180.000 5.0 2 -R62 other_tor_1 C11 C12 C13 C19 90.000 10.0 1 +R62 sp3_sp3_1 C1 C2 C4 C5 60.000 10.0 3 +R62 sp3_sp3_2 C2 C4 C5 C6 60.000 10.0 3 +R62 const_0 C12 C13 C19 C18 180.000 0.0 1 +R62 const_1 C10 C20 N2 C21 0.000 0.0 1 +R62 const_2 C9 C21 N2 C20 0.000 0.0 1 +R62 sp3_sp3_3 C1 C2 C3 H4 -60.000 10.0 3 +R62 sp3_sp3_4 H1 C1 C2 C3 60.000 10.0 3 +R62 sp2_sp3_1 C9 C21 C2 C1 -120.000 20.0 6 +R62 const_3 C14 C15 C16 C17 180.000 0.0 1 +R62 sp2_sp2_1 C18 C16 C17 O1 180.000 5.0 2 +R62 const_4 C17 C16 C18 C19 180.000 0.0 1 +R62 const_5 C12 C13 C14 C15 180.000 0.0 1 +R62 const_6 C13 C14 C15 C16 0.000 0.0 1 +R62 const_7 C16 C18 C19 C13 0.000 0.0 1 +R62 sp3_sp3_5 C4 C5 C6 C8 60.000 10.0 3 +R62 sp3_sp3_6 C8 C6 C7 H13 -60.000 10.0 3 +R62 sp3_sp3_7 C7 C6 C8 H14 -60.000 10.0 3 +R62 sp2_sp3_2 N1 C9 C6 C8 60.000 20.0 6 +R62 const_8 C6 C9 N1 C10 180.000 0.0 1 +R62 const_9 N2 C21 C9 N1 0.000 0.0 1 +R62 const_10 C11 C10 N1 C9 180.000 0.0 1 +R62 const_11 C11 C10 C20 N2 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -262,7 +311,7 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -R62 chir_1 C6 C9 C5 C8 both +R62 chir_1 C6 C9 C5 C8 both R62 chir_2 C2 C21 C4 C1 both loop_ @@ -284,18 +333,42 @@ R62 plan-1 H19 0.020 R62 plan-1 H20 0.020 R62 plan-2 C10 0.020 R62 plan-2 C11 0.020 -R62 plan-2 C2 0.020 +R62 plan-2 C2 0.020 R62 plan-2 C20 0.020 R62 plan-2 C21 0.020 -R62 plan-2 C6 0.020 -R62 plan-2 C9 0.020 +R62 plan-2 C6 0.020 +R62 plan-2 C9 0.020 R62 plan-2 H21 0.020 -R62 plan-2 N1 0.020 -R62 plan-2 N2 0.020 +R62 plan-2 N1 0.020 +R62 plan-2 N2 0.020 R62 plan-3 C16 0.020 R62 plan-3 C17 0.020 -R62 plan-3 O1 0.020 -R62 plan-3 O2 0.020 +R62 plan-3 O1 0.020 +R62 plan-3 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +R62 ring-1 C4 NO +R62 ring-1 C5 NO +R62 ring-1 C6 NO +R62 ring-1 C9 NO +R62 ring-1 C2 NO +R62 ring-1 C21 NO +R62 ring-2 C14 YES +R62 ring-2 C13 YES +R62 ring-2 C15 YES +R62 ring-2 C16 YES +R62 ring-2 C18 YES +R62 ring-2 C19 YES +R62 ring-3 C9 YES +R62 ring-3 C10 YES +R62 ring-3 N1 YES +R62 ring-3 N2 YES +R62 ring-3 C20 YES +R62 ring-3 C21 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -303,19 +376,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -R62 InChI InChI 1.03 InChI=1S/C21H22N2O2/c1-20(2)11-12-21(3,4)18-17(20)22-13-16(23-18)10-7-14-5-8-15(9-6-14)19(24)25/h5-6,8-9,13H,11-12H2,1-4H3,(H,24,25) -R62 InChIKey InChI 1.03 BUYUFJZVMVFQLQ-UHFFFAOYSA-N -R62 SMILES_CANONICAL CACTVS 3.385 CC1(C)CCC(C)(C)c2nc(cnc12)C#Cc3ccc(cc3)C(O)=O -R62 SMILES CACTVS 3.385 CC1(C)CCC(C)(C)c2nc(cnc12)C#Cc3ccc(cc3)C(O)=O -R62 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC1(CCC(c2c1ncc(n2)C#Cc3ccc(cc3)C(=O)O)(C)C)C -R62 SMILES "OpenEye OEToolkits" 2.0.7 CC1(CCC(c2c1ncc(n2)C#Cc3ccc(cc3)C(=O)O)(C)C)C +R62 InChI InChI 1.03 "InChI=1S/C21H22N2O2/c1-20(2)11-12-21(3,4)18-17(20)22-13-16(23-18)10-7-14-5-8-15(9-6-14)19(24)25/h5-6,8-9,13H,11-12H2,1-4H3,(H,24,25)" +R62 InChIKey InChI 1.03 BUYUFJZVMVFQLQ-UHFFFAOYSA-N +R62 SMILES_CANONICAL CACTVS 3.385 "CC1(C)CCC(C)(C)c2nc(cnc12)C#Cc3ccc(cc3)C(O)=O" +R62 SMILES CACTVS 3.385 "CC1(C)CCC(C)(C)c2nc(cnc12)C#Cc3ccc(cc3)C(O)=O" +R62 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1(CCC(c2c1ncc(n2)C#Cc3ccc(cc3)C(=O)O)(C)C)C" +R62 SMILES "OpenEye OEToolkits" 2.0.7 "CC1(CCC(c2c1ncc(n2)C#Cc3ccc(cc3)C(=O)O)(C)C)C" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -R62 acedrg 243 "dictionary generator" -R62 acedrg_database 11 "data source" -R62 rdkit 2017.03.2 "Chemoinformatics tool" -R62 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R62 acedrg 326 "dictionary generator" +R62 acedrg_database 12 "data source" +R62 rdkit 2023.03.3 "Chemoinformatics tool" +R62 servalcat 0.4.120 'optimization tool' diff --git a/r/R8D.cif b/r/R8D.cif index 2203e20fd..e3bd054a7 100644 --- a/r/R8D.cif +++ b/r/R8D.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,112 +7,159 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -R8D R8D 3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile NON-POLYMER 40 28 . -# +R8D R8D "3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile" NON-POLYMER 40 28 . + data_comp_R8D -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R8D CL28 CL CL 0 13.050 13.151 15.093 -R8D C13 C CR6 0 11.396 13.008 14.586 -R8D C8 C CR6 0 10.511 12.269 15.354 -R8D O7 O O2 0 10.987 11.652 16.507 -R8D C4 C CR6 0 10.217 11.591 17.668 -R8D C3 C CR16 0 10.115 10.352 18.287 -R8D C2 C CR6 0 9.363 10.206 19.455 -R8D C25 C CSP 0 9.262 8.915 20.088 -R8D N26 N NSP 0 9.183 7.905 20.630 -R8D C5 C CR16 0 9.577 12.690 18.213 -R8D C6 C CR6 0 8.830 12.545 19.370 -R8D CL27 CL CL 0 8.025 13.935 20.042 -R8D C1 C CR16 0 8.717 11.316 19.997 -R8D C12 C CR16 0 10.991 13.643 13.424 -R8D C11 C CR16 0 9.677 13.537 13.012 -R8D C10 C CR6 0 8.771 12.804 13.769 -R8D C9 C CR16 0 9.191 12.155 14.929 -R8D O14 O O2 0 7.484 12.744 13.270 -R8D C15 C CH2 0 6.354 12.691 14.180 -R8D C16 C CR5 0 5.953 11.267 14.322 -R8D N20 N NRD5 0 5.605 10.502 13.296 -R8D N19 N NR5 0 5.314 9.260 13.789 -R8D C18 C CR56 0 5.480 9.224 15.126 -R8D N24 N NRD6 0 5.291 8.180 15.964 -R8D C23 C CR16 0 5.534 8.428 17.267 -R8D C22 C CR16 0 5.955 9.667 17.766 -R8D C21 C CR16 0 6.142 10.722 16.894 -R8D C17 C CR56 0 5.901 10.513 15.527 -R8D H3 H H 0 10.554 9.608 17.915 -R8D H5 H H 0 9.646 13.536 17.792 -R8D H1 H H 0 8.208 11.234 20.781 -R8D H12 H H 0 11.607 14.143 12.922 -R8D H11 H H 0 9.397 13.967 12.223 -R8D H9 H H 0 8.579 11.655 15.440 -R8D H15 H H 0 5.601 13.213 13.814 -R8D H15A H H 0 6.592 13.066 15.062 -R8D HN19 H H 0 5.057 8.607 13.262 -R8D H23 H H 0 5.411 7.721 17.877 -R8D H22 H H 0 6.108 9.777 18.689 -R8D H21 H H 0 6.425 11.565 17.207 +R8D CL28 CL28 CL CL 0 1.569 -3.528 -2.174 +R8D C13 C13 C CR6 0 0.851 -2.518 -0.962 +R8D C8 C8 C CR6 0 1.627 -1.538 -0.356 +R8D O7 O7 O O 0 2.973 -1.576 -0.745 +R8D C4 C4 C CR6 0 3.855 -0.482 -0.664 +R8D C3 C3 C CR16 0 5.186 -0.864 -0.635 +R8D C2 C2 C CR6 0 6.199 0.090 -0.582 +R8D C25 C25 C CSP 0 7.577 -0.324 -0.495 +R8D N26 N26 N NSP 0 8.669 -0.653 -0.426 +R8D C5 C5 C CR16 0 3.537 0.868 -0.762 +R8D C6 C6 C CR6 0 4.547 1.803 -0.712 +R8D CL27 CL27 CL CL 0 4.127 3.491 -0.771 +R8D C1 C1 C CR16 0 5.874 1.441 -0.629 +R8D C12 C12 C CR16 0 -0.488 -2.652 -0.685 +R8D C11 C11 C CR16 0 -1.071 -1.842 0.267 +R8D C10 C10 C CR6 0 -0.300 -0.897 0.935 +R8D C9 C9 C CR16 0 1.049 -0.765 0.640 +R8D O14 O14 O O 0 -0.722 -0.008 1.903 +R8D C15 C15 C CH2 0 -2.047 0.230 2.396 +R8D C16 C16 C CR5 0 -2.793 1.031 1.388 +R8D N20 N20 N N20 0 -2.362 2.206 0.939 +R8D N19 N19 N NH1 0 -3.283 2.651 0.032 +R8D C18 C18 C CR56 0 -4.295 1.768 -0.100 +R8D N24 N24 N N20 0 -5.372 1.874 -0.900 +R8D C23 C23 C CR16 0 -6.230 0.841 -0.834 +R8D C22 C22 C CR16 0 -6.054 -0.269 -0.014 +R8D C21 C21 C CR16 0 -4.943 -0.356 0.797 +R8D C17 C17 C CR56 0 -4.017 0.693 0.767 +R8D H3 H3 H H 0 5.406 -1.781 -0.590 +R8D H5 H5 H H 0 2.642 1.148 -0.811 +R8D H1 H1 H H 0 6.544 2.101 -0.604 +R8D H12 H12 H H 0 -1.000 -3.297 -1.137 +R8D H11 H11 H H 0 -1.985 -1.943 0.467 +R8D H9 H9 H H 0 1.563 -0.114 1.084 +R8D H15 H15 H H 0 -2.006 0.720 3.240 +R8D H15A H15A H H 0 -2.507 -0.617 2.552 +R8D HN19 HN19 H H 0 -3.191 3.442 -0.403 +R8D H23 H23 H H 0 -6.999 0.873 -1.378 +R8D H22 H22 H H 0 -6.695 -0.961 -0.015 +R8D H21 H21 H H 0 -4.807 -1.101 1.359 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R8D CL28 Cl(C[6a]C[6a]2) +R8D C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(Cl){1|C<3>,2|H<1>} +R8D C8 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(OC[6a]){1|C<3>,1|H<1>,1|O<2>} +R8D O7 O(C[6a]C[6a]2)2 +R8D C4 C[6a](C[6a]C[6a]H)2(OC[6a]){1|Cl<1>,1|C<2>,1|C<3>} +R8D C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +R8D C2 C[6a](C[6a]C[6a]H)2(CN){1|Cl<1>,1|C<3>,1|O<2>} +R8D C25 C(C[6a]C[6a]2)(N) +R8D N26 N(CC[6a]) +R8D C5 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +R8D C6 C[6a](C[6a]C[6a]H)2(Cl){1|C<2>,1|C<3>,1|O<2>} +R8D CL27 Cl(C[6a]C[6a]2) +R8D C1 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,2|H<1>} +R8D C12 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,2|O<2>} +R8D C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|Cl<1>,1|C<3>,1|H<1>} +R8D C10 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|H<1>,1|O<2>} +R8D C9 C[6a](C[6a]C[6a]O)2(H){1|Cl<1>,1|C<3>,1|H<1>} +R8D O14 O(C[6a]C[6a]2)(CC[5a]HH) +R8D C15 C(C[5a]C[5a,6a]N[5a])(OC[6a])(H)2 +R8D C16 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CHHO){1|C<3>,1|N<2>,2|H<1>} +R8D N20 N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|C<3>,1|N<2>} +R8D N19 N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(H){1|C<4>,2|C<3>} +R8D C18 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H)(N[6a]C[6a]){1|C<3>,1|C<4>,2|H<1>} +R8D N24 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +R8D C23 C[6a](N[6a]C[5a,6a])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +R8D C22 C[6a](C[6a]C[5a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +R8D C21 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<3>,2|N<2>} +R8D C17 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +R8D H3 H(C[6a]C[6a]2) +R8D H5 H(C[6a]C[6a]2) +R8D H1 H(C[6a]C[6a]2) +R8D H12 H(C[6a]C[6a]2) +R8D H11 H(C[6a]C[6a]2) +R8D H9 H(C[6a]C[6a]2) +R8D H15 H(CC[5a]HO) +R8D H15A H(CC[5a]HO) +R8D HN19 H(N[5a]C[5a,6a]N[5a]) +R8D H23 H(C[6a]C[6a]N[6a]) +R8D H22 H(C[6a]C[6a]2) +R8D H21 H(C[6a]C[5a,6a]C[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R8D CL28 C13 SINGLE n 1.735 0.0101 1.735 0.0101 -R8D C13 C8 DOUBLE y 1.381 0.0100 1.381 0.0100 -R8D C13 C12 SINGLE y 1.379 0.0134 1.379 0.0134 -R8D C8 O7 SINGLE n 1.380 0.0156 1.380 0.0156 -R8D C8 C9 SINGLE y 1.384 0.0100 1.384 0.0100 -R8D O7 C4 SINGLE n 1.390 0.0110 1.390 0.0110 -R8D C4 C3 DOUBLE y 1.385 0.0100 1.385 0.0100 -R8D C4 C5 SINGLE y 1.377 0.0108 1.377 0.0108 -R8D C3 C2 SINGLE y 1.393 0.0100 1.393 0.0100 -R8D C2 C25 SINGLE n 1.441 0.0104 1.441 0.0104 -R8D C2 C1 DOUBLE y 1.391 0.0100 1.391 0.0100 -R8D C25 N26 TRIPLE n 1.149 0.0200 1.149 0.0200 -R8D C5 C6 DOUBLE y 1.381 0.0107 1.381 0.0107 -R8D C6 CL27 SINGLE n 1.741 0.0100 1.741 0.0100 -R8D C6 C1 SINGLE y 1.380 0.0117 1.380 0.0117 -R8D C12 C11 DOUBLE y 1.378 0.0100 1.378 0.0100 -R8D C11 C10 SINGLE y 1.386 0.0109 1.386 0.0109 -R8D C10 C9 DOUBLE y 1.387 0.0100 1.387 0.0100 -R8D C10 O14 SINGLE n 1.377 0.0100 1.377 0.0100 -R8D O14 C15 SINGLE n 1.448 0.0100 1.448 0.0100 -R8D C15 C16 SINGLE n 1.486 0.0100 1.486 0.0100 -R8D C16 N20 DOUBLE y 1.326 0.0100 1.326 0.0100 -R8D C16 C17 SINGLE y 1.423 0.0100 1.423 0.0100 -R8D N20 N19 SINGLE y 1.366 0.0100 1.366 0.0100 -R8D N19 C18 SINGLE y 1.347 0.0100 1.347 0.0100 -R8D C18 N24 SINGLE y 1.348 0.0100 1.348 0.0100 -R8D C18 C17 DOUBLE y 1.412 0.0120 1.412 0.0120 -R8D N24 C23 DOUBLE y 1.345 0.0100 1.345 0.0100 -R8D C23 C22 SINGLE y 1.393 0.0144 1.393 0.0144 -R8D C22 C21 DOUBLE y 1.379 0.0100 1.379 0.0100 -R8D C21 C17 SINGLE y 1.401 0.0100 1.401 0.0100 -R8D C3 H3 SINGLE n 1.082 0.0130 0.940 0.0117 -R8D C5 H5 SINGLE n 1.082 0.0130 0.947 0.0100 -R8D C1 H1 SINGLE n 1.082 0.0130 0.938 0.0130 -R8D C12 H12 SINGLE n 1.082 0.0130 0.939 0.0155 -R8D C11 H11 SINGLE n 1.082 0.0130 0.942 0.0200 -R8D C9 H9 SINGLE n 1.082 0.0130 0.943 0.0179 -R8D C15 H15 SINGLE n 1.089 0.0100 0.987 0.0141 -R8D C15 H15A SINGLE n 1.089 0.0100 0.987 0.0141 -R8D N19 HN19 SINGLE n 1.016 0.0100 0.877 0.0200 -R8D C23 H23 SINGLE n 1.082 0.0130 0.942 0.0134 -R8D C22 H22 SINGLE n 1.082 0.0130 0.942 0.0191 -R8D C21 H21 SINGLE n 1.082 0.0130 0.942 0.0182 +R8D CL28 C13 SINGLE n 1.734 0.0100 1.734 0.0100 +R8D C13 C8 DOUBLE y 1.389 0.0129 1.389 0.0129 +R8D C13 C12 SINGLE y 1.375 0.0120 1.375 0.0120 +R8D C8 O7 SINGLE n 1.376 0.0185 1.376 0.0185 +R8D C8 C9 SINGLE y 1.383 0.0100 1.383 0.0100 +R8D O7 C4 SINGLE n 1.391 0.0148 1.391 0.0148 +R8D C4 C3 DOUBLE y 1.384 0.0100 1.384 0.0100 +R8D C4 C5 SINGLE y 1.386 0.0100 1.386 0.0100 +R8D C3 C2 SINGLE y 1.391 0.0115 1.391 0.0115 +R8D C2 C25 SINGLE n 1.441 0.0105 1.441 0.0105 +R8D C2 C1 DOUBLE y 1.391 0.0100 1.391 0.0100 +R8D C25 N26 TRIPLE n 1.143 0.0104 1.143 0.0104 +R8D C5 C6 DOUBLE y 1.379 0.0100 1.379 0.0100 +R8D C6 CL27 SINGLE n 1.741 0.0122 1.741 0.0122 +R8D C6 C1 SINGLE y 1.380 0.0100 1.380 0.0100 +R8D C12 C11 DOUBLE y 1.380 0.0108 1.380 0.0108 +R8D C11 C10 SINGLE y 1.385 0.0121 1.385 0.0121 +R8D C10 C9 DOUBLE y 1.387 0.0100 1.387 0.0100 +R8D C10 O14 SINGLE n 1.375 0.0100 1.375 0.0100 +R8D O14 C15 SINGLE n 1.426 0.0155 1.426 0.0155 +R8D C15 C16 SINGLE n 1.488 0.0125 1.488 0.0125 +R8D C16 N20 DOUBLE y 1.329 0.0200 1.329 0.0200 +R8D C16 C17 SINGLE y 1.418 0.0196 1.418 0.0196 +R8D N20 N19 SINGLE y 1.366 0.0100 1.366 0.0100 +R8D N19 C18 SINGLE y 1.349 0.0102 1.349 0.0102 +R8D C18 N24 SINGLE y 1.346 0.0100 1.346 0.0100 +R8D C18 C17 DOUBLE y 1.415 0.0200 1.415 0.0200 +R8D N24 C23 DOUBLE y 1.344 0.0100 1.344 0.0100 +R8D C23 C22 SINGLE y 1.390 0.0100 1.390 0.0100 +R8D C22 C21 DOUBLE y 1.379 0.0100 1.379 0.0100 +R8D C21 C17 SINGLE y 1.400 0.0100 1.400 0.0100 +R8D C3 H3 SINGLE n 1.085 0.0150 0.944 0.0200 +R8D C5 H5 SINGLE n 1.085 0.0150 0.940 0.0142 +R8D C1 H1 SINGLE n 1.085 0.0150 0.940 0.0158 +R8D C12 H12 SINGLE n 1.085 0.0150 0.939 0.0161 +R8D C11 H11 SINGLE n 1.085 0.0150 0.941 0.0163 +R8D C9 H9 SINGLE n 1.085 0.0150 0.942 0.0186 +R8D C15 H15 SINGLE n 1.092 0.0100 0.977 0.0124 +R8D C15 H15A SINGLE n 1.092 0.0100 0.977 0.0124 +R8D N19 HN19 SINGLE n 1.013 0.0120 0.908 0.0200 +R8D C23 H23 SINGLE n 1.085 0.0150 0.943 0.0126 +R8D C22 H22 SINGLE n 1.085 0.0150 0.943 0.0150 +R8D C21 H21 SINGLE n 1.085 0.0150 0.943 0.0168 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -121,74 +167,75 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R8D CL28 C13 C8 119.071 1.50 -R8D CL28 C13 C12 119.455 1.50 -R8D C8 C13 C12 121.474 1.50 -R8D C13 C8 O7 120.153 2.14 -R8D C13 C8 C9 119.002 1.50 -R8D O7 C8 C9 120.844 3.00 -R8D C8 O7 C4 118.810 1.50 -R8D O7 C4 C3 119.360 3.00 -R8D O7 C4 C5 120.425 3.00 -R8D C3 C4 C5 120.215 1.50 -R8D C4 C3 C2 120.125 1.50 -R8D C4 C3 H3 119.808 1.50 -R8D C2 C3 H3 120.067 1.50 -R8D C3 C2 C25 119.989 1.50 -R8D C3 C2 C1 119.359 1.50 -R8D C25 C2 C1 120.652 1.50 -R8D C2 C25 N26 177.968 1.50 -R8D C4 C5 C6 119.681 1.50 -R8D C4 C5 H5 119.975 1.50 -R8D C6 C5 H5 120.344 1.50 -R8D C5 C6 CL27 119.177 1.50 -R8D C5 C6 C1 121.078 1.50 -R8D CL27 C6 C1 119.745 1.50 -R8D C2 C1 C6 119.541 1.50 -R8D C2 C1 H1 120.450 1.50 -R8D C6 C1 H1 120.009 1.50 -R8D C13 C12 C11 119.511 1.50 -R8D C13 C12 H12 120.106 1.50 -R8D C11 C12 H12 120.384 1.50 -R8D C12 C11 C10 119.754 1.50 -R8D C12 C11 H11 119.961 1.50 -R8D C10 C11 H11 120.286 1.50 -R8D C11 C10 C9 120.673 1.50 -R8D C11 C10 O14 120.355 3.00 -R8D C9 C10 O14 118.972 3.00 -R8D C8 C9 C10 119.586 1.50 -R8D C8 C9 H9 120.013 1.50 -R8D C10 C9 H9 120.401 1.50 -R8D C10 O14 C15 116.597 1.60 -R8D O14 C15 C16 109.321 2.67 -R8D O14 C15 H15 109.851 1.50 -R8D O14 C15 H15A 109.851 1.50 -R8D C16 C15 H15 109.564 1.50 -R8D C16 C15 H15A 109.564 1.50 -R8D H15 C15 H15A 108.172 1.50 -R8D C15 C16 N20 123.551 1.50 -R8D C15 C16 C17 126.245 2.48 -R8D N20 C16 C17 110.203 1.50 -R8D C16 N20 N19 106.694 1.50 -R8D N20 N19 C18 110.337 1.50 -R8D N20 N19 HN19 121.712 3.00 -R8D C18 N19 HN19 127.951 2.37 -R8D N19 C18 N24 127.949 1.50 -R8D N19 C18 C17 107.367 1.50 -R8D N24 C18 C17 124.684 1.50 -R8D C18 N24 C23 115.068 1.50 -R8D N24 C23 C22 124.249 1.50 -R8D N24 C23 H23 117.607 1.50 -R8D C22 C23 H23 118.143 1.50 -R8D C23 C22 C21 119.841 1.50 -R8D C23 C22 H22 119.895 1.50 -R8D C21 C22 H22 120.264 1.50 -R8D C22 C21 C17 118.654 1.50 -R8D C22 C21 H21 120.885 1.50 -R8D C17 C21 H21 120.461 1.50 -R8D C16 C17 C18 105.399 1.50 -R8D C16 C17 C21 137.098 1.50 -R8D C18 C17 C21 117.503 1.50 +R8D CL28 C13 C8 119.166 1.50 +R8D CL28 C13 C12 119.407 1.50 +R8D C8 C13 C12 121.427 1.50 +R8D C13 C8 O7 119.863 3.00 +R8D C13 C8 C9 119.064 1.50 +R8D O7 C8 C9 121.073 3.00 +R8D C8 O7 C4 118.640 1.50 +R8D O7 C4 C3 119.806 3.00 +R8D O7 C4 C5 120.159 3.00 +R8D C3 C4 C5 120.036 1.50 +R8D C4 C3 C2 119.801 1.50 +R8D C4 C3 H3 120.053 1.50 +R8D C2 C3 H3 120.145 1.50 +R8D C3 C2 C25 120.249 1.50 +R8D C3 C2 C1 119.204 1.50 +R8D C25 C2 C1 120.547 1.50 +R8D C2 C25 N26 180.000 3.00 +R8D C4 C5 C6 119.343 1.50 +R8D C4 C5 H5 120.455 1.50 +R8D C6 C5 H5 120.202 1.50 +R8D C5 C6 CL27 118.443 1.50 +R8D C5 C6 C1 122.488 1.50 +R8D CL27 C6 C1 119.069 1.50 +R8D C2 C1 C6 119.127 1.50 +R8D C2 C1 H1 120.810 1.50 +R8D C6 C1 H1 120.062 1.50 +R8D C13 C12 C11 119.508 1.50 +R8D C13 C12 H12 120.103 1.50 +R8D C11 C12 H12 120.389 1.50 +R8D C12 C11 C10 119.772 1.50 +R8D C12 C11 H11 120.001 1.50 +R8D C10 C11 H11 120.226 1.50 +R8D C11 C10 C9 120.685 1.50 +R8D C11 C10 O14 119.922 3.00 +R8D C9 C10 O14 119.393 3.00 +R8D C8 C9 C10 119.544 1.50 +R8D C8 C9 H9 119.993 1.50 +R8D C10 C9 H9 120.462 1.50 +R8D C10 O14 C15 117.181 3.00 +R8D O14 C15 C16 109.083 3.00 +R8D O14 C15 H15 109.880 1.50 +R8D O14 C15 H15A 109.880 1.50 +R8D C16 C15 H15 109.529 1.50 +R8D C16 C15 H15A 109.529 1.50 +R8D H15 C15 H15A 108.251 1.81 +R8D C15 C16 N20 122.725 3.00 +R8D C15 C16 C17 126.599 3.00 +R8D N20 C16 C17 110.676 3.00 +R8D C16 N20 N19 106.663 1.50 +R8D N20 N19 C18 110.532 1.50 +R8D N20 N19 HN19 122.416 3.00 +R8D C18 N19 HN19 127.051 3.00 +R8D N19 C18 N24 127.245 1.50 +R8D N19 C18 C17 106.817 1.50 +R8D N24 C18 C17 125.938 1.50 +R8D C18 N24 C23 114.896 1.50 +R8D N24 C23 C22 123.940 1.50 +R8D N24 C23 H23 117.871 1.50 +R8D C22 C23 H23 118.189 1.50 +R8D C23 C22 C21 119.768 1.50 +R8D C23 C22 H22 120.016 1.50 +R8D C21 C22 H22 120.216 1.50 +R8D C22 C21 C17 118.314 1.50 +R8D C22 C21 H21 121.064 1.50 +R8D C17 C21 H21 120.622 1.50 +R8D C16 C17 C18 105.311 1.50 +R8D C16 C17 C21 137.545 1.81 +R8D C18 C17 C21 117.144 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -199,96 +246,133 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R8D const_62 C2 C1 C6 CL27 180.000 10.0 2 -R8D const_17 C10 C11 C12 C13 0.000 10.0 2 -R8D const_15 O14 C10 C11 C12 180.000 10.0 2 -R8D const_11 O14 C10 C9 C8 180.000 10.0 2 -R8D sp2_sp2_5 C11 C10 O14 C15 180.000 5.0 2 -R8D sp3_sp3_1 C16 C15 O14 C10 180.000 10.0 3 -R8D sp2_sp3_2 N20 C16 C15 O14 -90.000 10.0 6 -R8D const_22 C15 C16 N20 N19 180.000 10.0 2 -R8D const_79 C15 C16 C17 C18 180.000 10.0 2 -R8D const_70 C11 C12 C13 CL28 180.000 10.0 2 -R8D const_sp2_sp2_4 CL28 C13 C8 O7 0.000 5.0 2 -R8D const_23 C18 N19 N20 C16 0.000 10.0 2 -R8D const_27 N24 C18 N19 N20 180.000 10.0 2 -R8D const_34 N19 C18 N24 C23 180.000 10.0 2 -R8D const_29 C16 C17 C18 N19 0.000 10.0 2 -R8D const_35 C22 C23 N24 C18 0.000 10.0 2 -R8D const_37 C21 C22 C23 N24 0.000 10.0 2 -R8D const_41 C17 C21 C22 C23 0.000 10.0 2 -R8D const_47 C16 C17 C21 C22 180.000 10.0 2 -R8D const_sp2_sp2_7 O7 C8 C9 C10 180.000 5.0 2 -R8D sp2_sp2_1 C13 C8 O7 C4 180.000 5.0 2 -R8D sp2_sp2_3 C3 C4 O7 C8 180.000 5.0 2 -R8D const_50 C2 C3 C4 O7 180.000 10.0 2 -R8D const_75 O7 C4 C5 C6 180.000 10.0 2 -R8D const_55 C25 C2 C3 C4 180.000 10.0 2 -R8D const_58 C6 C1 C2 C25 180.000 10.0 2 -R8D other_tor_1 N26 C25 C2 C3 90.000 10.0 1 -R8D const_66 C4 C5 C6 CL27 180.000 10.0 2 +R8D const_0 C2 C1 C6 CL27 180.000 0.0 1 +R8D const_1 C10 C11 C12 C13 0.000 0.0 1 +R8D const_2 O14 C10 C11 C12 180.000 0.0 1 +R8D const_3 O14 C10 C9 C8 180.000 0.0 1 +R8D sp2_sp2_1 C11 C10 O14 C15 180.000 5.0 2 +R8D sp2_sp3_1 C16 C15 O14 C10 180.000 20.0 3 +R8D sp2_sp3_2 N20 C16 C15 O14 -90.000 20.0 6 +R8D const_4 C15 C16 N20 N19 180.000 0.0 1 +R8D const_5 C15 C16 C17 C18 180.000 0.0 1 +R8D const_6 C11 C12 C13 CL28 180.000 0.0 1 +R8D const_7 CL28 C13 C8 O7 0.000 0.0 1 +R8D const_8 C18 N19 N20 C16 0.000 0.0 1 +R8D const_9 N24 C18 N19 N20 180.000 0.0 1 +R8D const_10 N19 C18 N24 C23 180.000 0.0 1 +R8D const_11 C16 C17 C18 N19 0.000 0.0 1 +R8D const_12 C22 C23 N24 C18 0.000 0.0 1 +R8D const_13 C21 C22 C23 N24 0.000 0.0 1 +R8D const_14 C17 C21 C22 C23 0.000 0.0 1 +R8D const_15 C16 C17 C21 C22 180.000 0.0 1 +R8D const_16 O7 C8 C9 C10 180.000 0.0 1 +R8D sp2_sp2_2 C13 C8 O7 C4 180.000 5.0 2 +R8D sp2_sp2_3 C3 C4 O7 C8 180.000 5.0 2 +R8D const_17 C2 C3 C4 O7 180.000 0.0 1 +R8D const_18 O7 C4 C5 C6 180.000 0.0 1 +R8D const_19 C25 C2 C3 C4 180.000 0.0 1 +R8D const_20 C6 C1 C2 C25 180.000 0.0 1 +R8D const_21 C4 C5 C6 CL27 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -R8D plan-1 C15 0.020 -R8D plan-1 C16 0.020 -R8D plan-1 C17 0.020 -R8D plan-1 C18 0.020 -R8D plan-1 C21 0.020 -R8D plan-1 C22 0.020 -R8D plan-1 C23 0.020 -R8D plan-1 H21 0.020 -R8D plan-1 H22 0.020 -R8D plan-1 H23 0.020 -R8D plan-1 HN19 0.020 -R8D plan-1 N19 0.020 -R8D plan-1 N20 0.020 -R8D plan-1 N24 0.020 -R8D plan-2 C1 0.020 -R8D plan-2 C2 0.020 -R8D plan-2 C25 0.020 -R8D plan-2 C3 0.020 -R8D plan-2 C4 0.020 -R8D plan-2 C5 0.020 -R8D plan-2 C6 0.020 -R8D plan-2 CL27 0.020 -R8D plan-2 H1 0.020 -R8D plan-2 H3 0.020 -R8D plan-2 H5 0.020 -R8D plan-2 O7 0.020 -R8D plan-3 C10 0.020 -R8D plan-3 C11 0.020 -R8D plan-3 C12 0.020 -R8D plan-3 C13 0.020 -R8D plan-3 C8 0.020 -R8D plan-3 C9 0.020 -R8D plan-3 CL28 0.020 -R8D plan-3 H11 0.020 -R8D plan-3 H12 0.020 -R8D plan-3 H9 0.020 -R8D plan-3 O14 0.020 -R8D plan-3 O7 0.020 +R8D plan-1 C1 0.020 +R8D plan-1 C2 0.020 +R8D plan-1 C25 0.020 +R8D plan-1 C3 0.020 +R8D plan-1 C4 0.020 +R8D plan-1 C5 0.020 +R8D plan-1 C6 0.020 +R8D plan-1 CL27 0.020 +R8D plan-1 H1 0.020 +R8D plan-1 H3 0.020 +R8D plan-1 H5 0.020 +R8D plan-1 O7 0.020 +R8D plan-2 C10 0.020 +R8D plan-2 C11 0.020 +R8D plan-2 C12 0.020 +R8D plan-2 C13 0.020 +R8D plan-2 C8 0.020 +R8D plan-2 C9 0.020 +R8D plan-2 CL28 0.020 +R8D plan-2 H11 0.020 +R8D plan-2 H12 0.020 +R8D plan-2 H9 0.020 +R8D plan-2 O14 0.020 +R8D plan-2 O7 0.020 +R8D plan-3 C15 0.020 +R8D plan-3 C16 0.020 +R8D plan-3 C17 0.020 +R8D plan-3 C18 0.020 +R8D plan-3 C21 0.020 +R8D plan-3 HN19 0.020 +R8D plan-3 N19 0.020 +R8D plan-3 N20 0.020 +R8D plan-3 N24 0.020 +R8D plan-4 C16 0.020 +R8D plan-4 C17 0.020 +R8D plan-4 C18 0.020 +R8D plan-4 C21 0.020 +R8D plan-4 C22 0.020 +R8D plan-4 C23 0.020 +R8D plan-4 H21 0.020 +R8D plan-4 H22 0.020 +R8D plan-4 H23 0.020 +R8D plan-4 N19 0.020 +R8D plan-4 N24 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +R8D ring-1 C4 YES +R8D ring-1 C3 YES +R8D ring-1 C2 YES +R8D ring-1 C5 YES +R8D ring-1 C6 YES +R8D ring-1 C1 YES +R8D ring-2 C13 YES +R8D ring-2 C8 YES +R8D ring-2 C12 YES +R8D ring-2 C11 YES +R8D ring-2 C10 YES +R8D ring-2 C9 YES +R8D ring-3 C16 YES +R8D ring-3 N20 YES +R8D ring-3 N19 YES +R8D ring-3 C18 YES +R8D ring-3 C17 YES +R8D ring-4 C18 YES +R8D ring-4 N24 YES +R8D ring-4 C23 YES +R8D ring-4 C22 YES +R8D ring-4 C21 YES +R8D ring-4 C17 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -R8D SMILES ACDLabs 10.04 N#Cc4cc(Oc3c(Cl)ccc(OCc2nnc1ncccc12)c3)cc(Cl)c4 -R8D SMILES_CANONICAL CACTVS 3.341 Clc1cc(Oc2cc(OCc3n[nH]c4ncccc34)ccc2Cl)cc(c1)C#N -R8D SMILES CACTVS 3.341 Clc1cc(Oc2cc(OCc3n[nH]c4ncccc34)ccc2Cl)cc(c1)C#N -R8D SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(n[nH]c2nc1)COc3ccc(c(c3)Oc4cc(cc(c4)Cl)C#N)Cl -R8D SMILES "OpenEye OEToolkits" 1.5.0 c1cc2c(n[nH]c2nc1)COc3ccc(c(c3)Oc4cc(cc(c4)Cl)C#N)Cl -R8D InChI InChI 1.03 InChI=1S/C20H12Cl2N4O2/c21-13-6-12(10-23)7-15(8-13)28-19-9-14(3-4-17(19)22)27-11-18-16-2-1-5-24-20(16)26-25-18/h1-9H,11H2,(H,24,25,26) -R8D InChIKey InChI 1.03 SVMHTBVIPYVDIL-UHFFFAOYSA-N +R8D SMILES ACDLabs 10.04 "N#Cc4cc(Oc3c(Cl)ccc(OCc2nnc1ncccc12)c3)cc(Cl)c4" +R8D SMILES_CANONICAL CACTVS 3.341 "Clc1cc(Oc2cc(OCc3n[nH]c4ncccc34)ccc2Cl)cc(c1)C#N" +R8D SMILES CACTVS 3.341 "Clc1cc(Oc2cc(OCc3n[nH]c4ncccc34)ccc2Cl)cc(c1)C#N" +R8D SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(n[nH]c2nc1)COc3ccc(c(c3)Oc4cc(cc(c4)Cl)C#N)Cl" +R8D SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(n[nH]c2nc1)COc3ccc(c(c3)Oc4cc(cc(c4)Cl)C#N)Cl" +R8D InChI InChI 1.03 "InChI=1S/C20H12Cl2N4O2/c21-13-6-12(10-23)7-15(8-13)28-19-9-14(3-4-17(19)22)27-11-18-16-2-1-5-24-20(16)26-25-18/h1-9H,11H2,(H,24,25,26)" +R8D InChIKey InChI 1.03 SVMHTBVIPYVDIL-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -R8D acedrg 243 "dictionary generator" -R8D acedrg_database 11 "data source" -R8D rdkit 2017.03.2 "Chemoinformatics tool" -R8D refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R8D acedrg 326 "dictionary generator" +R8D acedrg_database 12 "data source" +R8D rdkit 2023.03.3 "Chemoinformatics tool" +R8D servalcat 0.4.120 'optimization tool' diff --git a/r/R8E.cif b/r/R8E.cif index 02752057e..819c70355 100644 --- a/r/R8E.cif +++ b/r/R8E.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,116 +7,165 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -R8E R8E 3-{5-[(6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile NON-POLYMER 42 29 . -# +R8E R8E "3-{5-[(6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile" NON-POLYMER 42 29 . + data_comp_R8E -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R8E CL29 CL CL 0 13.209 11.771 15.665 -R8E C13 C CR6 0 11.524 12.153 15.501 -R8E C8 C CR6 0 10.724 12.195 16.631 -R8E O7 O O2 0 11.287 11.923 17.871 -R8E C4 C CR6 0 11.111 12.797 18.944 -R8E C3 C CR16 0 10.849 12.216 20.178 -R8E C2 C CR6 0 10.664 13.015 21.309 -R8E C26 C CSP 0 10.389 12.403 22.584 -R8E N27 N NSP 0 10.192 11.920 23.610 -R8E C5 C CR16 0 11.199 14.174 18.833 -R8E C6 C CR6 0 11.013 14.966 19.954 -R8E CL28 CL CL 0 11.120 16.697 19.799 -R8E C1 C CR16 0 10.748 14.401 21.190 -R8E C12 C CR16 0 11.009 12.413 14.244 -R8E C11 C CR16 0 9.670 12.719 14.103 -R8E C10 C CR6 0 8.845 12.757 15.227 -R8E C9 C CR16 0 9.375 12.497 16.487 -R8E O14 O O2 0 7.495 13.054 15.256 -R8E C15 C CH2 0 6.696 13.007 14.045 -R8E C16 C CR5 0 6.489 11.606 13.590 -R8E N20 N NRD5 0 6.743 11.189 12.356 -R8E N19 N NR5 0 6.430 9.857 12.301 -R8E C18 C CR56 0 5.975 9.425 13.494 -R8E N24 N NRD6 0 5.568 8.182 13.835 -R8E C23 C CR6 0 5.152 7.991 15.096 -R8E N25 N NH2 0 4.739 6.756 15.464 -R8E C22 C CR16 0 5.134 9.053 16.055 -R8E C21 C CR16 0 5.553 10.315 15.688 -R8E C17 C CR56 0 5.991 10.529 14.371 -R8E H3 H H 0 10.794 11.281 20.250 -R8E H5 H H 0 11.380 14.574 17.994 -R8E H1 H H 0 10.626 14.951 21.941 -R8E H12 H H 0 11.570 12.382 13.491 -R8E H11 H H 0 9.323 12.895 13.247 -R8E H9 H H 0 8.818 12.527 17.248 -R8E H15 H H 0 7.131 13.527 13.329 -R8E H15A H H 0 5.816 13.419 14.220 -R8E HN19 H H 0 6.531 9.393 11.564 -R8E HN25 H H 0 4.082 6.667 16.038 -R8E HN2A H H 0 5.129 6.045 15.128 -R8E H22 H H 0 4.838 8.900 16.937 -R8E H21 H H 0 5.547 11.025 16.308 +R8E CL29 CL29 CL CL 0 13.095 11.247 15.961 +R8E C13 C13 C CR6 0 11.464 11.732 15.628 +R8E C8 C8 C CR6 0 10.687 12.235 16.663 +R8E O7 O7 O O 0 11.319 12.173 17.913 +R8E C4 C4 C CR6 0 10.984 12.984 19.013 +R8E C3 C3 C CR16 0 11.363 12.433 20.228 +R8E C2 C2 C CR6 0 11.132 13.115 21.420 +R8E C26 C26 C CSP 0 11.478 12.505 22.679 +R8E N27 N27 N NSP 0 11.752 12.021 23.678 +R8E C5 C5 C CR16 0 10.483 14.280 18.981 +R8E C6 C6 C CR6 0 10.263 14.946 20.166 +R8E CL28 CL28 CL CL 0 9.573 16.543 20.110 +R8E C1 C1 C CR16 0 10.582 14.392 21.387 +R8E C12 C12 C CR16 0 11.002 11.685 14.335 +R8E C11 C11 C CR16 0 9.710 12.080 14.059 +R8E C10 C10 C CR6 0 8.893 12.537 15.088 +R8E C9 C9 C CR16 0 9.372 12.581 16.389 +R8E O14 O14 O O 0 7.584 12.962 14.985 +R8E C15 C15 C CH2 0 6.730 13.009 13.834 +R8E C16 C16 C CR5 0 6.320 11.634 13.433 +R8E N20 N20 N N20 0 6.234 11.271 12.157 +R8E N19 N19 N NH1 0 5.839 9.962 12.136 +R8E C18 C18 C CR56 0 5.674 9.487 13.388 +R8E N24 N24 N N20 0 5.294 8.250 13.760 +R8E C23 C23 C CR6 0 5.203 8.020 15.071 +R8E N25 N25 N NH2 0 4.823 6.780 15.469 +R8E C22 C22 C CR16 0 5.490 9.029 16.043 +R8E C21 C21 C CR16 0 5.873 10.279 15.639 +R8E C17 C17 C CR56 0 5.976 10.541 14.269 +R8E H3 H3 H H 0 11.723 11.561 20.251 +R8E H5 H5 H H 0 10.247 14.682 18.166 +R8E H1 H1 H H 0 10.428 14.873 22.179 +R8E H12 H12 H H 0 11.561 11.377 13.646 +R8E H11 H11 H H 0 9.390 12.039 13.175 +R8E H9 H9 H H 0 8.817 12.896 17.080 +R8E H15 H15 H H 0 7.199 13.437 13.092 +R8E H15A H15A H H 0 5.934 13.539 14.035 +R8E HN19 HN19 H H 0 5.715 9.507 11.360 +R8E HN25 HN25 H H 0 4.648 6.165 14.870 +R8E HN2A HN2A H H 0 4.751 6.588 16.321 +R8E H22 H22 H H 0 5.418 8.845 16.951 +R8E H21 H21 H H 0 6.065 10.953 16.270 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R8E CL29 Cl(C[6a]C[6a]2) +R8E C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(Cl){1|C<3>,2|H<1>} +R8E C8 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(OC[6a]){1|C<3>,1|H<1>,1|O<2>} +R8E O7 O(C[6a]C[6a]2)2 +R8E C4 C[6a](C[6a]C[6a]H)2(OC[6a]){1|Cl<1>,1|C<2>,1|C<3>} +R8E C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +R8E C2 C[6a](C[6a]C[6a]H)2(CN){1|Cl<1>,1|C<3>,1|O<2>} +R8E C26 C(C[6a]C[6a]2)(N) +R8E N27 N(CC[6a]) +R8E C5 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +R8E C6 C[6a](C[6a]C[6a]H)2(Cl){1|C<2>,1|C<3>,1|O<2>} +R8E CL28 Cl(C[6a]C[6a]2) +R8E C1 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,2|H<1>} +R8E C12 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,2|O<2>} +R8E C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|Cl<1>,1|C<3>,1|H<1>} +R8E C10 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|H<1>,1|O<2>} +R8E C9 C[6a](C[6a]C[6a]O)2(H){1|Cl<1>,1|C<3>,1|H<1>} +R8E O14 O(C[6a]C[6a]2)(CC[5a]HH) +R8E C15 C(C[5a]C[5a,6a]N[5a])(OC[6a])(H)2 +R8E C16 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CHHO){1|C<3>,1|N<2>,2|H<1>} +R8E N20 N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|C<3>,1|N<2>} +R8E N19 N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(H){1|C<4>,2|C<3>} +R8E C18 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H)(N[6a]C[6a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>} +R8E N24 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]N){1|N<2>,2|C<3>,2|H<1>} +R8E C23 C[6a](N[6a]C[5a,6a])(C[6a]C[6a]H)(NHH){1|C<3>,1|H<1>,1|N<3>} +R8E N25 N(C[6a]C[6a]N[6a])(H)2 +R8E C22 C[6a](C[6a]C[5a,6a]H)(C[6a]N[6a]N)(H){2|C<3>} +R8E C21 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|C<4>,2|N<2>,2|N<3>} +R8E C17 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +R8E H3 H(C[6a]C[6a]2) +R8E H5 H(C[6a]C[6a]2) +R8E H1 H(C[6a]C[6a]2) +R8E H12 H(C[6a]C[6a]2) +R8E H11 H(C[6a]C[6a]2) +R8E H9 H(C[6a]C[6a]2) +R8E H15 H(CC[5a]HO) +R8E H15A H(CC[5a]HO) +R8E HN19 H(N[5a]C[5a,6a]N[5a]) +R8E HN25 H(NC[6a]H) +R8E HN2A H(NC[6a]H) +R8E H22 H(C[6a]C[6a]2) +R8E H21 H(C[6a]C[5a,6a]C[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R8E CL29 C13 SINGLE n 1.735 0.0101 1.735 0.0101 -R8E C13 C8 DOUBLE y 1.381 0.0100 1.381 0.0100 -R8E C13 C12 SINGLE y 1.379 0.0134 1.379 0.0134 -R8E C8 O7 SINGLE n 1.380 0.0156 1.380 0.0156 -R8E C8 C9 SINGLE y 1.384 0.0100 1.384 0.0100 -R8E O7 C4 SINGLE n 1.390 0.0110 1.390 0.0110 -R8E C4 C3 DOUBLE y 1.385 0.0100 1.385 0.0100 -R8E C4 C5 SINGLE y 1.377 0.0108 1.377 0.0108 -R8E C3 C2 SINGLE y 1.393 0.0100 1.393 0.0100 -R8E C2 C26 SINGLE n 1.441 0.0104 1.441 0.0104 -R8E C2 C1 DOUBLE y 1.391 0.0100 1.391 0.0100 -R8E C26 N27 TRIPLE n 1.149 0.0200 1.149 0.0200 -R8E C5 C6 DOUBLE y 1.381 0.0107 1.381 0.0107 -R8E C6 CL28 SINGLE n 1.741 0.0100 1.741 0.0100 -R8E C6 C1 SINGLE y 1.380 0.0117 1.380 0.0117 -R8E C12 C11 DOUBLE y 1.378 0.0100 1.378 0.0100 -R8E C11 C10 SINGLE y 1.386 0.0109 1.386 0.0109 -R8E C10 C9 DOUBLE y 1.387 0.0100 1.387 0.0100 -R8E C10 O14 SINGLE n 1.377 0.0100 1.377 0.0100 -R8E O14 C15 SINGLE n 1.448 0.0100 1.448 0.0100 -R8E C15 C16 SINGLE n 1.486 0.0100 1.486 0.0100 -R8E C16 N20 DOUBLE y 1.326 0.0100 1.326 0.0100 -R8E C16 C17 SINGLE y 1.423 0.0100 1.423 0.0100 -R8E N20 N19 SINGLE y 1.366 0.0100 1.366 0.0100 -R8E N19 C18 SINGLE y 1.347 0.0100 1.347 0.0100 -R8E C18 N24 SINGLE y 1.348 0.0100 1.348 0.0100 -R8E C18 C17 DOUBLE y 1.412 0.0120 1.412 0.0120 -R8E N24 C23 DOUBLE y 1.330 0.0151 1.330 0.0151 -R8E C23 N25 SINGLE n 1.353 0.0118 1.353 0.0118 -R8E C23 C22 SINGLE y 1.424 0.0118 1.424 0.0118 -R8E C22 C21 DOUBLE y 1.376 0.0100 1.376 0.0100 -R8E C21 C17 SINGLE y 1.401 0.0100 1.401 0.0100 -R8E C3 H3 SINGLE n 1.082 0.0130 0.940 0.0117 -R8E C5 H5 SINGLE n 1.082 0.0130 0.947 0.0100 -R8E C1 H1 SINGLE n 1.082 0.0130 0.938 0.0130 -R8E C12 H12 SINGLE n 1.082 0.0130 0.939 0.0155 -R8E C11 H11 SINGLE n 1.082 0.0130 0.942 0.0200 -R8E C9 H9 SINGLE n 1.082 0.0130 0.943 0.0179 -R8E C15 H15 SINGLE n 1.089 0.0100 0.987 0.0141 -R8E C15 H15A SINGLE n 1.089 0.0100 0.987 0.0141 -R8E N19 HN19 SINGLE n 1.016 0.0100 0.877 0.0200 -R8E N25 HN25 SINGLE n 1.016 0.0100 0.877 0.0200 -R8E N25 HN2A SINGLE n 1.016 0.0100 0.877 0.0200 -R8E C22 H22 SINGLE n 1.082 0.0130 0.943 0.0168 -R8E C21 H21 SINGLE n 1.082 0.0130 0.942 0.0182 +R8E CL29 C13 SINGLE n 1.734 0.0100 1.734 0.0100 +R8E C13 C8 DOUBLE y 1.389 0.0129 1.389 0.0129 +R8E C13 C12 SINGLE y 1.375 0.0120 1.375 0.0120 +R8E C8 O7 SINGLE n 1.376 0.0185 1.376 0.0185 +R8E C8 C9 SINGLE y 1.383 0.0100 1.383 0.0100 +R8E O7 C4 SINGLE n 1.391 0.0148 1.391 0.0148 +R8E C4 C3 DOUBLE y 1.384 0.0100 1.384 0.0100 +R8E C4 C5 SINGLE y 1.386 0.0100 1.386 0.0100 +R8E C3 C2 SINGLE y 1.391 0.0115 1.391 0.0115 +R8E C2 C26 SINGLE n 1.441 0.0105 1.441 0.0105 +R8E C2 C1 DOUBLE y 1.391 0.0100 1.391 0.0100 +R8E C26 N27 TRIPLE n 1.143 0.0104 1.143 0.0104 +R8E C5 C6 DOUBLE y 1.379 0.0100 1.379 0.0100 +R8E C6 CL28 SINGLE n 1.741 0.0122 1.741 0.0122 +R8E C6 C1 SINGLE y 1.380 0.0100 1.380 0.0100 +R8E C12 C11 DOUBLE y 1.380 0.0108 1.380 0.0108 +R8E C11 C10 SINGLE y 1.385 0.0121 1.385 0.0121 +R8E C10 C9 DOUBLE y 1.387 0.0100 1.387 0.0100 +R8E C10 O14 SINGLE n 1.375 0.0100 1.375 0.0100 +R8E O14 C15 SINGLE n 1.426 0.0155 1.426 0.0155 +R8E C15 C16 SINGLE n 1.488 0.0125 1.488 0.0125 +R8E C16 N20 DOUBLE y 1.329 0.0200 1.329 0.0200 +R8E C16 C17 SINGLE y 1.418 0.0196 1.418 0.0196 +R8E N20 N19 SINGLE y 1.366 0.0100 1.366 0.0100 +R8E N19 C18 SINGLE y 1.349 0.0100 1.349 0.0100 +R8E C18 N24 SINGLE y 1.346 0.0100 1.346 0.0100 +R8E C18 C17 DOUBLE y 1.415 0.0200 1.415 0.0200 +R8E N24 C23 DOUBLE y 1.328 0.0176 1.328 0.0176 +R8E C23 N25 SINGLE n 1.353 0.0106 1.353 0.0106 +R8E C23 C22 SINGLE y 1.428 0.0100 1.428 0.0100 +R8E C22 C21 DOUBLE y 1.369 0.0172 1.369 0.0172 +R8E C21 C17 SINGLE y 1.400 0.0100 1.400 0.0100 +R8E C3 H3 SINGLE n 1.085 0.0150 0.944 0.0200 +R8E C5 H5 SINGLE n 1.085 0.0150 0.940 0.0142 +R8E C1 H1 SINGLE n 1.085 0.0150 0.940 0.0158 +R8E C12 H12 SINGLE n 1.085 0.0150 0.939 0.0161 +R8E C11 H11 SINGLE n 1.085 0.0150 0.941 0.0163 +R8E C9 H9 SINGLE n 1.085 0.0150 0.942 0.0186 +R8E C15 H15 SINGLE n 1.092 0.0100 0.977 0.0124 +R8E C15 H15A SINGLE n 1.092 0.0100 0.977 0.0124 +R8E N19 HN19 SINGLE n 1.013 0.0120 0.908 0.0200 +R8E N25 HN25 SINGLE n 1.013 0.0120 0.875 0.0200 +R8E N25 HN2A SINGLE n 1.013 0.0120 0.875 0.0200 +R8E C22 H22 SINGLE n 1.085 0.0150 0.930 0.0100 +R8E C21 H21 SINGLE n 1.085 0.0150 0.943 0.0168 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -125,77 +173,78 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R8E CL29 C13 C8 119.071 1.50 -R8E CL29 C13 C12 119.455 1.50 -R8E C8 C13 C12 121.474 1.50 -R8E C13 C8 O7 120.153 2.14 -R8E C13 C8 C9 119.002 1.50 -R8E O7 C8 C9 120.844 3.00 -R8E C8 O7 C4 118.810 1.50 -R8E O7 C4 C3 119.360 3.00 -R8E O7 C4 C5 120.425 3.00 -R8E C3 C4 C5 120.215 1.50 -R8E C4 C3 C2 120.125 1.50 -R8E C4 C3 H3 119.808 1.50 -R8E C2 C3 H3 120.067 1.50 -R8E C3 C2 C26 119.989 1.50 -R8E C3 C2 C1 119.359 1.50 -R8E C26 C2 C1 120.652 1.50 -R8E C2 C26 N27 177.968 1.50 -R8E C4 C5 C6 119.681 1.50 -R8E C4 C5 H5 119.975 1.50 -R8E C6 C5 H5 120.344 1.50 -R8E C5 C6 CL28 119.177 1.50 -R8E C5 C6 C1 121.078 1.50 -R8E CL28 C6 C1 119.745 1.50 -R8E C2 C1 C6 119.541 1.50 -R8E C2 C1 H1 120.450 1.50 -R8E C6 C1 H1 120.009 1.50 -R8E C13 C12 C11 119.511 1.50 -R8E C13 C12 H12 120.106 1.50 -R8E C11 C12 H12 120.384 1.50 -R8E C12 C11 C10 119.754 1.50 -R8E C12 C11 H11 119.961 1.50 -R8E C10 C11 H11 120.286 1.50 -R8E C11 C10 C9 120.673 1.50 -R8E C11 C10 O14 120.355 3.00 -R8E C9 C10 O14 118.972 3.00 -R8E C8 C9 C10 119.586 1.50 -R8E C8 C9 H9 120.013 1.50 -R8E C10 C9 H9 120.401 1.50 -R8E C10 O14 C15 116.597 1.60 -R8E O14 C15 C16 109.321 2.67 -R8E O14 C15 H15 109.851 1.50 -R8E O14 C15 H15A 109.851 1.50 -R8E C16 C15 H15 109.564 1.50 -R8E C16 C15 H15A 109.564 1.50 -R8E H15 C15 H15A 108.172 1.50 -R8E C15 C16 N20 123.551 1.50 -R8E C15 C16 C17 126.245 2.48 -R8E N20 C16 C17 110.203 1.50 -R8E C16 N20 N19 106.694 1.50 -R8E N20 N19 C18 110.337 1.50 -R8E N20 N19 HN19 121.712 3.00 -R8E C18 N19 HN19 127.951 2.37 -R8E N19 C18 N24 127.603 1.50 -R8E N19 C18 C17 107.367 1.50 -R8E N24 C18 C17 125.030 1.50 -R8E C18 N24 C23 117.011 2.40 -R8E N24 C23 N25 118.841 1.50 -R8E N24 C23 C22 121.554 1.50 -R8E N25 C23 C22 119.605 1.50 -R8E C23 N25 HN25 119.936 1.50 -R8E C23 N25 HN2A 119.936 1.50 -R8E HN25 N25 HN2A 120.128 1.85 -R8E C23 C22 C21 119.557 1.50 -R8E C23 C22 H22 120.829 1.50 -R8E C21 C22 H22 119.615 1.50 -R8E C22 C21 C17 119.000 1.50 -R8E C22 C21 H21 120.714 1.50 -R8E C17 C21 H21 120.286 1.50 -R8E C16 C17 C18 105.399 1.50 -R8E C16 C17 C21 136.752 1.50 -R8E C18 C17 C21 117.849 1.50 +R8E CL29 C13 C8 119.166 1.50 +R8E CL29 C13 C12 119.407 1.50 +R8E C8 C13 C12 121.427 1.50 +R8E C13 C8 O7 119.863 3.00 +R8E C13 C8 C9 119.064 1.50 +R8E O7 C8 C9 121.073 3.00 +R8E C8 O7 C4 118.640 1.50 +R8E O7 C4 C3 119.806 3.00 +R8E O7 C4 C5 120.159 3.00 +R8E C3 C4 C5 120.036 1.50 +R8E C4 C3 C2 119.801 1.50 +R8E C4 C3 H3 120.053 1.50 +R8E C2 C3 H3 120.145 1.50 +R8E C3 C2 C26 120.249 1.50 +R8E C3 C2 C1 119.204 1.50 +R8E C26 C2 C1 120.547 1.50 +R8E C2 C26 N27 180.000 3.00 +R8E C4 C5 C6 119.343 1.50 +R8E C4 C5 H5 120.455 1.50 +R8E C6 C5 H5 120.202 1.50 +R8E C5 C6 CL28 118.443 1.50 +R8E C5 C6 C1 122.488 1.50 +R8E CL28 C6 C1 119.069 1.50 +R8E C2 C1 C6 119.127 1.50 +R8E C2 C1 H1 120.810 1.50 +R8E C6 C1 H1 120.062 1.50 +R8E C13 C12 C11 119.508 1.50 +R8E C13 C12 H12 120.103 1.50 +R8E C11 C12 H12 120.389 1.50 +R8E C12 C11 C10 119.772 1.50 +R8E C12 C11 H11 120.001 1.50 +R8E C10 C11 H11 120.226 1.50 +R8E C11 C10 C9 120.685 1.50 +R8E C11 C10 O14 119.922 3.00 +R8E C9 C10 O14 119.393 3.00 +R8E C8 C9 C10 119.544 1.50 +R8E C8 C9 H9 119.993 1.50 +R8E C10 C9 H9 120.462 1.50 +R8E C10 O14 C15 117.181 3.00 +R8E O14 C15 C16 109.083 3.00 +R8E O14 C15 H15 109.880 1.50 +R8E O14 C15 H15A 109.880 1.50 +R8E C16 C15 H15 109.529 1.50 +R8E C16 C15 H15A 109.529 1.50 +R8E H15 C15 H15A 108.251 1.81 +R8E C15 C16 N20 122.725 3.00 +R8E C15 C16 C17 126.599 3.00 +R8E N20 C16 C17 110.676 3.00 +R8E C16 N20 N19 106.663 1.50 +R8E N20 N19 C18 110.532 1.50 +R8E N20 N19 HN19 122.416 3.00 +R8E C18 N19 HN19 127.051 3.00 +R8E N19 C18 N24 127.850 1.50 +R8E N19 C18 C17 106.817 1.50 +R8E N24 C18 C17 125.333 1.50 +R8E C18 N24 C23 116.073 1.50 +R8E N24 C23 N25 118.001 1.50 +R8E N24 C23 C22 121.786 2.04 +R8E N25 C23 C22 120.213 1.50 +R8E C23 N25 HN25 119.647 3.00 +R8E C23 N25 HN2A 119.647 3.00 +R8E HN25 N25 HN2A 120.706 3.00 +R8E C23 C22 C21 119.832 1.50 +R8E C23 C22 H22 120.660 1.50 +R8E C21 C22 H22 119.508 1.50 +R8E C22 C21 C17 119.073 1.50 +R8E C22 C21 H21 120.624 1.50 +R8E C17 C21 H21 120.303 1.50 +R8E C16 C17 C18 105.311 1.50 +R8E C16 C17 C21 136.786 1.81 +R8E C18 C17 C21 117.903 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -206,101 +255,138 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R8E const_62 C2 C1 C6 CL28 180.000 10.0 2 -R8E const_17 C10 C11 C12 C13 0.000 10.0 2 -R8E const_15 O14 C10 C11 C12 180.000 10.0 2 -R8E const_11 O14 C10 C9 C8 180.000 10.0 2 -R8E sp2_sp2_5 C11 C10 O14 C15 180.000 5.0 2 -R8E sp3_sp3_1 C16 C15 O14 C10 180.000 10.0 3 -R8E sp2_sp3_2 N20 C16 C15 O14 -90.000 10.0 6 -R8E const_22 C15 C16 N20 N19 180.000 10.0 2 -R8E const_79 C15 C16 C17 C18 180.000 10.0 2 -R8E const_70 C11 C12 C13 CL29 180.000 10.0 2 -R8E const_sp2_sp2_4 CL29 C13 C8 O7 0.000 5.0 2 -R8E const_23 C18 N19 N20 C16 0.000 10.0 2 -R8E const_27 N24 C18 N19 N20 180.000 10.0 2 -R8E const_34 N19 C18 N24 C23 180.000 10.0 2 -R8E const_29 C16 C17 C18 N19 0.000 10.0 2 -R8E const_36 N25 C23 N24 C18 180.000 10.0 2 -R8E sp2_sp2_9 N24 C23 N25 HN25 0.000 5.0 2 -R8E const_38 C21 C22 C23 N25 180.000 10.0 2 -R8E const_41 C17 C21 C22 C23 0.000 10.0 2 -R8E const_47 C16 C17 C21 C22 180.000 10.0 2 -R8E const_sp2_sp2_7 O7 C8 C9 C10 180.000 5.0 2 -R8E sp2_sp2_1 C13 C8 O7 C4 180.000 5.0 2 -R8E sp2_sp2_3 C3 C4 O7 C8 180.000 5.0 2 -R8E const_50 C2 C3 C4 O7 180.000 10.0 2 -R8E const_75 O7 C4 C5 C6 180.000 10.0 2 -R8E const_55 C26 C2 C3 C4 180.000 10.0 2 -R8E const_58 C6 C1 C2 C26 180.000 10.0 2 -R8E other_tor_1 N27 C26 C2 C3 90.000 10.0 1 -R8E const_66 C4 C5 C6 CL28 180.000 10.0 2 +R8E const_0 C2 C1 C6 CL28 180.000 0.0 1 +R8E const_1 C10 C11 C12 C13 0.000 0.0 1 +R8E const_2 O14 C10 C11 C12 180.000 0.0 1 +R8E const_3 O14 C10 C9 C8 180.000 0.0 1 +R8E sp2_sp2_1 C11 C10 O14 C15 180.000 5.0 2 +R8E sp2_sp3_1 C16 C15 O14 C10 180.000 20.0 3 +R8E sp2_sp3_2 N20 C16 C15 O14 -90.000 20.0 6 +R8E const_4 C15 C16 N20 N19 180.000 0.0 1 +R8E const_5 C15 C16 C17 C18 180.000 0.0 1 +R8E const_6 C11 C12 C13 CL29 180.000 0.0 1 +R8E const_7 CL29 C13 C8 O7 0.000 0.0 1 +R8E const_8 C18 N19 N20 C16 0.000 0.0 1 +R8E const_9 N24 C18 N19 N20 180.000 0.0 1 +R8E const_10 N19 C18 N24 C23 180.000 0.0 1 +R8E const_11 C16 C17 C18 N19 0.000 0.0 1 +R8E const_12 N25 C23 N24 C18 180.000 0.0 1 +R8E sp2_sp2_2 N24 C23 N25 HN25 0.000 5.0 2 +R8E const_13 C21 C22 C23 N25 180.000 0.0 1 +R8E const_14 C17 C21 C22 C23 0.000 0.0 1 +R8E const_15 C16 C17 C21 C22 180.000 0.0 1 +R8E const_16 O7 C8 C9 C10 180.000 0.0 1 +R8E sp2_sp2_3 C13 C8 O7 C4 180.000 5.0 2 +R8E sp2_sp2_4 C3 C4 O7 C8 180.000 5.0 2 +R8E const_17 C2 C3 C4 O7 180.000 0.0 1 +R8E const_18 O7 C4 C5 C6 180.000 0.0 1 +R8E const_19 C26 C2 C3 C4 180.000 0.0 1 +R8E const_20 C6 C1 C2 C26 180.000 0.0 1 +R8E const_21 C4 C5 C6 CL28 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -R8E plan-1 C15 0.020 -R8E plan-1 C16 0.020 -R8E plan-1 C17 0.020 -R8E plan-1 C18 0.020 -R8E plan-1 C21 0.020 -R8E plan-1 C22 0.020 -R8E plan-1 C23 0.020 -R8E plan-1 H21 0.020 -R8E plan-1 H22 0.020 -R8E plan-1 HN19 0.020 -R8E plan-1 N19 0.020 -R8E plan-1 N20 0.020 -R8E plan-1 N24 0.020 -R8E plan-1 N25 0.020 -R8E plan-2 C1 0.020 -R8E plan-2 C2 0.020 -R8E plan-2 C26 0.020 -R8E plan-2 C3 0.020 -R8E plan-2 C4 0.020 -R8E plan-2 C5 0.020 -R8E plan-2 C6 0.020 -R8E plan-2 CL28 0.020 -R8E plan-2 H1 0.020 -R8E plan-2 H3 0.020 -R8E plan-2 H5 0.020 -R8E plan-2 O7 0.020 -R8E plan-3 C10 0.020 -R8E plan-3 C11 0.020 -R8E plan-3 C12 0.020 -R8E plan-3 C13 0.020 -R8E plan-3 C8 0.020 -R8E plan-3 C9 0.020 -R8E plan-3 CL29 0.020 -R8E plan-3 H11 0.020 -R8E plan-3 H12 0.020 -R8E plan-3 H9 0.020 -R8E plan-3 O14 0.020 -R8E plan-3 O7 0.020 -R8E plan-4 C23 0.020 -R8E plan-4 HN25 0.020 -R8E plan-4 HN2A 0.020 -R8E plan-4 N25 0.020 +R8E plan-1 C1 0.020 +R8E plan-1 C2 0.020 +R8E plan-1 C26 0.020 +R8E plan-1 C3 0.020 +R8E plan-1 C4 0.020 +R8E plan-1 C5 0.020 +R8E plan-1 C6 0.020 +R8E plan-1 CL28 0.020 +R8E plan-1 H1 0.020 +R8E plan-1 H3 0.020 +R8E plan-1 H5 0.020 +R8E plan-1 O7 0.020 +R8E plan-2 C10 0.020 +R8E plan-2 C11 0.020 +R8E plan-2 C12 0.020 +R8E plan-2 C13 0.020 +R8E plan-2 C8 0.020 +R8E plan-2 C9 0.020 +R8E plan-2 CL29 0.020 +R8E plan-2 H11 0.020 +R8E plan-2 H12 0.020 +R8E plan-2 H9 0.020 +R8E plan-2 O14 0.020 +R8E plan-2 O7 0.020 +R8E plan-3 C15 0.020 +R8E plan-3 C16 0.020 +R8E plan-3 C17 0.020 +R8E plan-3 C18 0.020 +R8E plan-3 C21 0.020 +R8E plan-3 HN19 0.020 +R8E plan-3 N19 0.020 +R8E plan-3 N20 0.020 +R8E plan-3 N24 0.020 +R8E plan-4 C16 0.020 +R8E plan-4 C17 0.020 +R8E plan-4 C18 0.020 +R8E plan-4 C21 0.020 +R8E plan-4 C22 0.020 +R8E plan-4 C23 0.020 +R8E plan-4 H21 0.020 +R8E plan-4 H22 0.020 +R8E plan-4 N19 0.020 +R8E plan-4 N24 0.020 +R8E plan-4 N25 0.020 +R8E plan-5 C23 0.020 +R8E plan-5 HN25 0.020 +R8E plan-5 HN2A 0.020 +R8E plan-5 N25 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +R8E ring-1 C4 YES +R8E ring-1 C3 YES +R8E ring-1 C2 YES +R8E ring-1 C5 YES +R8E ring-1 C6 YES +R8E ring-1 C1 YES +R8E ring-2 C13 YES +R8E ring-2 C8 YES +R8E ring-2 C12 YES +R8E ring-2 C11 YES +R8E ring-2 C10 YES +R8E ring-2 C9 YES +R8E ring-3 C16 YES +R8E ring-3 N20 YES +R8E ring-3 N19 YES +R8E ring-3 C18 YES +R8E ring-3 C17 YES +R8E ring-4 C18 YES +R8E ring-4 N24 YES +R8E ring-4 C23 YES +R8E ring-4 C22 YES +R8E ring-4 C21 YES +R8E ring-4 C17 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -R8E SMILES ACDLabs 10.04 N#Cc4cc(Oc3c(Cl)ccc(OCc2nnc1nc(ccc12)N)c3)cc(Cl)c4 -R8E SMILES_CANONICAL CACTVS 3.341 Nc1ccc2c(COc3ccc(Cl)c(Oc4cc(Cl)cc(c4)C#N)c3)n[nH]c2n1 -R8E SMILES CACTVS 3.341 Nc1ccc2c(COc3ccc(Cl)c(Oc4cc(Cl)cc(c4)C#N)c3)n[nH]c2n1 -R8E SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1OCc2c3ccc(nc3[nH]n2)N)Oc4cc(cc(c4)Cl)C#N)Cl -R8E SMILES "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1OCc2c3ccc(nc3[nH]n2)N)Oc4cc(cc(c4)Cl)C#N)Cl -R8E InChI InChI 1.03 InChI=1S/C20H13Cl2N5O2/c21-12-5-11(9-23)6-14(7-12)29-18-8-13(1-3-16(18)22)28-10-17-15-2-4-19(24)25-20(15)27-26-17/h1-8H,10H2,(H3,24,25,26,27) -R8E InChIKey InChI 1.03 KXDIHAQCVNNLIB-UHFFFAOYSA-N +R8E SMILES ACDLabs 10.04 "N#Cc4cc(Oc3c(Cl)ccc(OCc2nnc1nc(ccc12)N)c3)cc(Cl)c4" +R8E SMILES_CANONICAL CACTVS 3.341 "Nc1ccc2c(COc3ccc(Cl)c(Oc4cc(Cl)cc(c4)C#N)c3)n[nH]c2n1" +R8E SMILES CACTVS 3.341 "Nc1ccc2c(COc3ccc(Cl)c(Oc4cc(Cl)cc(c4)C#N)c3)n[nH]c2n1" +R8E SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1OCc2c3ccc(nc3[nH]n2)N)Oc4cc(cc(c4)Cl)C#N)Cl" +R8E SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1OCc2c3ccc(nc3[nH]n2)N)Oc4cc(cc(c4)Cl)C#N)Cl" +R8E InChI InChI 1.03 "InChI=1S/C20H13Cl2N5O2/c21-12-5-11(9-23)6-14(7-12)29-18-8-13(1-3-16(18)22)28-10-17-15-2-4-19(24)25-20(15)27-26-17/h1-8H,10H2,(H3,24,25,26,27)" +R8E InChIKey InChI 1.03 KXDIHAQCVNNLIB-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -R8E acedrg 243 "dictionary generator" -R8E acedrg_database 11 "data source" -R8E rdkit 2017.03.2 "Chemoinformatics tool" -R8E refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R8E acedrg 326 "dictionary generator" +R8E acedrg_database 12 "data source" +R8E rdkit 2023.03.3 "Chemoinformatics tool" +R8E servalcat 0.4.120 'optimization tool' diff --git a/r/R9Q.cif b/r/R9Q.cif index 03d488038..0fd4660e4 100644 --- a/r/R9Q.cif +++ b/r/R9Q.cif @@ -7,101 +7,142 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -R9Q R9Q 3-[(2~{R})-4-methyl-5-oxidanylidene-2,3-dihydro-1,4-benzoxazepin-2-yl]benzenecarbonitrile NON-POLYMER 35 21 . +R9Q R9Q "3-[(2~{R})-4-methyl-5-oxidanylidene-2,3-dihydro-1,4-benzoxazepin-2-yl]benzenecarbonitrile" NON-POLYMER 35 21 . data_comp_R9Q loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R9Q C4 C CR16 0 64.011 -39.905 15.556 -R9Q C5 C CR16 0 63.151 -40.670 14.781 -R9Q C6 C CR16 0 61.879 -40.966 15.226 -R9Q C7 C CR6 0 61.451 -40.496 16.465 -R9Q C8 C CR6 0 62.309 -39.714 17.264 -R9Q C13 C CR6 0 58.614 -41.696 18.501 -R9Q C15 C CR16 0 57.957 -42.889 18.794 -R9Q C17 C CR16 0 55.947 -41.693 19.361 -R9Q C20 C CSP 0 55.897 -39.253 19.218 -R9Q C1 C CH3 0 60.629 -39.502 20.710 -R9Q C11 C CH2 0 61.030 -41.431 19.191 -R9Q C12 C CH1 0 60.053 -41.707 18.047 -R9Q C16 C CR16 0 56.635 -42.883 19.217 -R9Q C18 C CR6 0 56.593 -40.498 19.077 -R9Q C19 C CR16 0 57.918 -40.503 18.654 -R9Q C3 C CR16 0 63.593 -39.436 16.780 -R9Q C9 C C 0 61.893 -39.183 18.610 -R9Q N2 N N 0 61.220 -39.994 19.463 -R9Q N21 N NSP 0 55.331 -38.256 19.310 -R9Q O10 O O 0 62.155 -38.007 18.869 -R9Q O14 O O2 0 60.192 -40.761 16.953 -R9Q H1 H H 0 64.879 -39.706 15.246 -R9Q H2 H H 0 63.437 -40.992 13.942 -R9Q H3 H H 0 61.303 -41.486 14.695 -R9Q H4 H H 0 58.414 -43.710 18.701 -R9Q H5 H H 0 55.051 -41.697 19.648 -R9Q H6 H H 0 60.509 -38.540 20.670 -R9Q H7 H H 0 61.215 -39.722 21.453 -R9Q H8 H H 0 59.765 -39.923 20.848 -R9Q H9 H H 0 61.900 -41.832 18.980 -R9Q H10 H H 0 60.701 -41.868 20.005 -R9Q H11 H H 0 60.259 -42.611 17.701 -R9Q H12 H H 0 56.205 -43.694 19.408 -R9Q H13 H H 0 58.348 -39.685 18.463 -R9Q H14 H H 0 64.177 -38.917 17.304 +R9Q C4 C1 C CR16 0 3.913 0.876 -2.607 +R9Q C5 C2 C CR16 0 2.935 0.320 -3.397 +R9Q C6 C3 C CR16 0 1.729 -0.033 -2.850 +R9Q C7 C4 C CR6 0 1.485 0.159 -1.485 +R9Q C8 C5 C CR6 0 2.479 0.721 -0.638 +R9Q C13 C6 C CR6 0 -1.719 -0.810 0.171 +R9Q C15 C7 C CR16 0 -2.644 -0.359 -0.765 +R9Q C17 C8 C CR16 0 -4.358 -1.734 0.210 +R9Q C20 C9 C CSP 0 -3.851 -3.138 2.148 +R9Q C1 C10 C CH3 0 1.109 1.449 2.925 +R9Q C11 C11 C CH2 0 -0.111 1.051 0.827 +R9Q C12 C12 C CH1 0 -0.278 -0.329 0.188 +R9Q C16 C13 C CR16 0 -3.950 -0.821 -0.743 +R9Q C18 C14 C CR6 0 -3.446 -2.186 1.146 +R9Q C19 C15 C CR16 0 -2.138 -1.726 1.128 +R9Q C3 C16 C CR16 0 3.684 1.075 -1.270 +R9Q C9 C17 C C 0 2.396 1.029 0.846 +R9Q N2 N1 N NH0 0 1.200 1.166 1.481 +R9Q N21 N2 N NSP 0 -4.173 -3.893 2.943 +R9Q O10 O1 O O 0 3.456 1.203 1.450 +R9Q O14 O2 O O 0 0.210 -0.276 -1.177 +R9Q H1 H1 H H 0 4.741 1.122 -2.984 +R9Q H2 H2 H H 0 3.091 0.183 -4.318 +R9Q H3 H3 H H 0 1.063 -0.417 -3.393 +R9Q H4 H4 H H 0 -2.381 0.266 -1.422 +R9Q H5 H5 H H 0 -5.249 -2.043 0.218 +R9Q H6 H6 H H 0 1.994 1.482 3.323 +R9Q H7 H7 H H 0 0.592 0.748 3.365 +R9Q H8 H8 H H 0 0.668 2.307 3.063 +R9Q H9 H9 H H 0 -0.829 1.199 1.481 +R9Q H10 H10 H H 0 -0.188 1.748 0.141 +R9Q H11 H11 H H 0 0.272 -0.980 0.688 +R9Q H12 H12 H H 0 -4.563 -0.510 -1.381 +R9Q H13 H13 H H 0 -1.519 -2.039 1.771 +R9Q H14 H14 H H 0 4.370 1.458 -0.753 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R9Q C4 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +R9Q C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +R9Q C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +R9Q C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +R9Q C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CNO){1|C<3>,2|H<1>} +R9Q C13 C[6a](C[6a]C[6a]H)2(CCHO){1|C<2>,1|C<3>,1|H<1>} +R9Q C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +R9Q C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +R9Q C20 C(C[6a]C[6a]2)(N) +R9Q C1 C(NCC)(H)3 +R9Q C11 C(CC[6a]HO)(NCC)(H)2 +R9Q C12 C(C[6a]C[6a]2)(OC[6a])(CHHN)(H) +R9Q C16 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|C<4>} +R9Q C18 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|H<1>} +R9Q C19 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +R9Q C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +R9Q C9 C(C[6a]C[6a]2)(NCC)(O) +R9Q N2 N(CC[6a]O)(CCHH)(CH3) +R9Q N21 N(CC[6a]) +R9Q O10 O(CC[6a]N) +R9Q O14 O(C[6a]C[6a]2)(CC[6a]CH) +R9Q H1 H(C[6a]C[6a]2) +R9Q H2 H(C[6a]C[6a]2) +R9Q H3 H(C[6a]C[6a]2) +R9Q H4 H(C[6a]C[6a]2) +R9Q H5 H(C[6a]C[6a]2) +R9Q H6 H(CHHN) +R9Q H7 H(CHHN) +R9Q H8 H(CHHN) +R9Q H9 H(CCHN) +R9Q H10 H(CCHN) +R9Q H11 H(CC[6a]CO) +R9Q H12 H(C[6a]C[6a]2) +R9Q H13 H(C[6a]C[6a]2) +R9Q H14 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R9Q C5 C6 SINGLE y 1.375 0.0106 1.375 0.0106 -R9Q C4 C5 DOUBLE y 1.383 0.0123 1.383 0.0123 -R9Q C6 C7 DOUBLE y 1.388 0.0100 1.388 0.0100 -R9Q C4 C3 SINGLE y 1.373 0.0108 1.373 0.0108 -R9Q C7 O14 SINGLE n 1.374 0.0106 1.374 0.0106 -R9Q C7 C8 SINGLE y 1.405 0.0100 1.405 0.0100 -R9Q C12 O14 SINGLE n 1.449 0.0100 1.449 0.0100 -R9Q C8 C3 DOUBLE y 1.397 0.0100 1.397 0.0100 -R9Q C8 C9 SINGLE n 1.502 0.0100 1.502 0.0100 -R9Q C13 C12 SINGLE n 1.506 0.0100 1.506 0.0100 -R9Q C11 C12 SINGLE n 1.525 0.0100 1.525 0.0100 -R9Q C13 C19 SINGLE y 1.385 0.0100 1.385 0.0100 -R9Q C18 C19 DOUBLE y 1.389 0.0100 1.389 0.0100 -R9Q C20 N21 TRIPLE n 1.149 0.0200 1.149 0.0200 -R9Q C20 C18 SINGLE n 1.433 0.0140 1.433 0.0140 -R9Q C9 O10 DOUBLE n 1.230 0.0114 1.230 0.0114 -R9Q C9 N2 SINGLE n 1.347 0.0100 1.347 0.0100 -R9Q C13 C15 DOUBLE y 1.387 0.0111 1.387 0.0111 -R9Q C17 C18 SINGLE y 1.384 0.0119 1.384 0.0119 -R9Q C11 N2 SINGLE n 1.469 0.0100 1.469 0.0100 -R9Q C15 C16 SINGLE y 1.383 0.0105 1.383 0.0105 -R9Q C1 N2 SINGLE n 1.460 0.0100 1.460 0.0100 -R9Q C17 C16 DOUBLE y 1.377 0.0109 1.377 0.0109 -R9Q C4 H1 SINGLE n 1.082 0.0130 0.943 0.0180 -R9Q C5 H2 SINGLE n 1.082 0.0130 0.943 0.0183 -R9Q C6 H3 SINGLE n 1.082 0.0130 0.941 0.0179 -R9Q C15 H4 SINGLE n 1.082 0.0130 0.944 0.0174 -R9Q C17 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -R9Q C1 H6 SINGLE n 1.089 0.0100 0.971 0.0181 -R9Q C1 H7 SINGLE n 1.089 0.0100 0.971 0.0181 -R9Q C1 H8 SINGLE n 1.089 0.0100 0.971 0.0181 -R9Q C11 H9 SINGLE n 1.089 0.0100 0.980 0.0157 -R9Q C11 H10 SINGLE n 1.089 0.0100 0.980 0.0157 -R9Q C12 H11 SINGLE n 1.089 0.0100 0.990 0.0100 -R9Q C16 H12 SINGLE n 1.082 0.0130 0.938 0.0101 -R9Q C19 H13 SINGLE n 1.082 0.0130 0.944 0.0123 -R9Q C3 H14 SINGLE n 1.082 0.0130 0.941 0.0168 +R9Q C5 C6 SINGLE y 1.376 0.0119 1.376 0.0119 +R9Q C4 C5 DOUBLE y 1.383 0.0129 1.383 0.0129 +R9Q C6 C7 DOUBLE y 1.394 0.0200 1.394 0.0200 +R9Q C4 C3 SINGLE y 1.374 0.0124 1.374 0.0124 +R9Q C7 O14 SINGLE n 1.375 0.0100 1.375 0.0100 +R9Q C7 C8 SINGLE y 1.409 0.0100 1.409 0.0100 +R9Q C12 O14 SINGLE n 1.447 0.0100 1.447 0.0100 +R9Q C8 C3 DOUBLE y 1.398 0.0100 1.398 0.0100 +R9Q C8 C9 SINGLE n 1.501 0.0105 1.501 0.0105 +R9Q C13 C12 SINGLE n 1.513 0.0100 1.513 0.0100 +R9Q C11 C12 SINGLE n 1.528 0.0100 1.528 0.0100 +R9Q C13 C19 SINGLE y 1.389 0.0111 1.389 0.0111 +R9Q C18 C19 DOUBLE y 1.388 0.0100 1.388 0.0100 +R9Q C20 N21 TRIPLE n 1.143 0.0104 1.143 0.0104 +R9Q C20 C18 SINGLE n 1.440 0.0100 1.440 0.0100 +R9Q C9 O10 DOUBLE n 1.228 0.0100 1.228 0.0100 +R9Q C9 N2 SINGLE n 1.345 0.0100 1.345 0.0100 +R9Q C13 C15 DOUBLE y 1.386 0.0117 1.386 0.0117 +R9Q C17 C18 SINGLE y 1.384 0.0100 1.384 0.0100 +R9Q C11 N2 SINGLE n 1.462 0.0100 1.462 0.0100 +R9Q C15 C16 SINGLE y 1.383 0.0130 1.383 0.0130 +R9Q C1 N2 SINGLE n 1.453 0.0136 1.453 0.0136 +R9Q C17 C16 DOUBLE y 1.380 0.0112 1.380 0.0112 +R9Q C4 H1 SINGLE n 1.085 0.0150 0.943 0.0175 +R9Q C5 H2 SINGLE n 1.085 0.0150 0.944 0.0200 +R9Q C6 H3 SINGLE n 1.085 0.0150 0.941 0.0175 +R9Q C15 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +R9Q C17 H5 SINGLE n 1.085 0.0150 0.943 0.0163 +R9Q C1 H6 SINGLE n 1.092 0.0100 0.973 0.0189 +R9Q C1 H7 SINGLE n 1.092 0.0100 0.973 0.0189 +R9Q C1 H8 SINGLE n 1.092 0.0100 0.973 0.0189 +R9Q C11 H9 SINGLE n 1.092 0.0100 0.980 0.0183 +R9Q C11 H10 SINGLE n 1.092 0.0100 0.980 0.0183 +R9Q C12 H11 SINGLE n 1.092 0.0100 0.988 0.0100 +R9Q C16 H12 SINGLE n 1.085 0.0150 0.938 0.0100 +R9Q C19 H13 SINGLE n 1.085 0.0150 0.945 0.0132 +R9Q C3 H14 SINGLE n 1.085 0.0150 0.942 0.0169 loop_ _chem_comp_angle.comp_id @@ -110,68 +151,68 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R9Q C5 C4 C3 120.015 1.50 -R9Q C5 C4 H1 120.038 1.50 -R9Q C3 C4 H1 119.947 1.50 -R9Q C6 C5 C4 120.516 1.50 -R9Q C6 C5 H2 119.558 1.50 -R9Q C4 C5 H2 119.927 1.50 -R9Q C5 C6 C7 119.491 1.50 -R9Q C5 C6 H3 120.290 1.50 -R9Q C7 C6 H3 120.219 1.50 -R9Q C6 C7 O14 122.175 3.00 -R9Q C6 C7 C8 119.967 1.50 -R9Q O14 C7 C8 117.858 2.15 -R9Q C7 C8 C3 118.454 1.50 -R9Q C7 C8 C9 122.454 3.00 -R9Q C3 C8 C9 119.092 2.89 -R9Q C12 C13 C19 120.557 1.50 -R9Q C12 C13 C15 120.731 2.10 -R9Q C19 C13 C15 118.713 1.50 -R9Q C13 C15 C16 120.184 1.50 -R9Q C13 C15 H4 119.902 1.50 -R9Q C16 C15 H4 119.914 1.50 -R9Q C18 C17 C16 119.226 1.50 -R9Q C18 C17 H5 120.627 1.50 -R9Q C16 C17 H5 120.147 1.50 -R9Q N21 C20 C18 177.968 1.50 -R9Q N2 C1 H6 109.458 1.50 -R9Q N2 C1 H7 109.458 1.50 -R9Q N2 C1 H8 109.458 1.50 -R9Q H6 C1 H7 109.408 1.50 -R9Q H6 C1 H8 109.408 1.50 -R9Q H7 C1 H8 109.408 1.50 -R9Q C12 C11 N2 111.308 2.28 -R9Q C12 C11 H9 109.590 1.50 +R9Q C5 C4 C3 120.330 1.50 +R9Q C5 C4 H1 119.890 1.50 +R9Q C3 C4 H1 119.780 1.50 +R9Q C6 C5 C4 120.787 1.50 +R9Q C6 C5 H2 119.411 1.50 +R9Q C4 C5 H2 119.801 1.50 +R9Q C5 C6 C7 119.782 1.50 +R9Q C5 C6 H3 120.175 1.50 +R9Q C7 C6 H3 120.043 1.50 +R9Q C6 C7 O14 122.139 3.00 +R9Q C6 C7 C8 120.257 1.50 +R9Q O14 C7 C8 117.604 3.00 +R9Q C7 C8 C3 116.970 1.50 +R9Q C7 C8 C9 125.108 3.00 +R9Q C3 C8 C9 117.922 1.50 +R9Q C12 C13 C19 120.055 2.39 +R9Q C12 C13 C15 120.442 3.00 +R9Q C19 C13 C15 119.503 1.51 +R9Q C13 C15 C16 120.049 1.50 +R9Q C13 C15 H4 119.962 1.50 +R9Q C16 C15 H4 119.989 1.50 +R9Q C18 C17 C16 118.975 1.50 +R9Q C18 C17 H5 120.727 1.50 +R9Q C16 C17 H5 120.298 1.50 +R9Q N21 C20 C18 180.000 3.00 +R9Q N2 C1 H6 109.462 1.50 +R9Q N2 C1 H7 109.462 1.50 +R9Q N2 C1 H8 109.462 1.50 +R9Q H6 C1 H7 109.430 1.62 +R9Q H6 C1 H8 109.430 1.62 +R9Q H7 C1 H8 109.430 1.62 +R9Q C12 C11 N2 111.258 3.00 +R9Q C12 C11 H9 109.590 1.50 R9Q C12 C11 H10 109.590 1.50 -R9Q N2 C11 H9 108.944 1.50 -R9Q N2 C11 H10 108.944 1.50 -R9Q H9 C11 H10 108.082 1.50 -R9Q O14 C12 C13 109.467 2.55 -R9Q O14 C12 C11 107.754 2.90 -R9Q O14 C12 H11 109.225 1.50 -R9Q C13 C12 C11 113.628 1.50 -R9Q C13 C12 H11 108.968 1.50 -R9Q C11 C12 H11 108.152 1.50 -R9Q C15 C16 C17 120.136 1.50 -R9Q C15 C16 H12 119.932 1.50 -R9Q C17 C16 H12 119.932 1.50 -R9Q C19 C18 C20 119.517 1.50 -R9Q C19 C18 C17 120.507 1.50 -R9Q C20 C18 C17 119.981 1.50 -R9Q C13 C19 C18 121.235 1.50 -R9Q C13 C19 H13 119.230 1.50 -R9Q C18 C19 H13 119.535 1.50 -R9Q C4 C3 C8 121.558 1.50 -R9Q C4 C3 H14 119.508 1.50 -R9Q C8 C3 H14 118.934 1.50 -R9Q C8 C9 O10 118.854 1.50 -R9Q C8 C9 N2 118.472 1.50 -R9Q O10 C9 N2 122.674 1.50 -R9Q C9 N2 C11 121.351 3.00 -R9Q C9 N2 C1 121.632 2.91 -R9Q C11 N2 C1 117.017 1.58 -R9Q C7 O14 C12 117.352 1.50 +R9Q N2 C11 H9 108.887 1.50 +R9Q N2 C11 H10 108.887 1.50 +R9Q H9 C11 H10 107.800 1.50 +R9Q O14 C12 C13 107.989 1.50 +R9Q O14 C12 C11 108.894 1.50 +R9Q O14 C12 H11 108.988 1.50 +R9Q C13 C12 C11 112.790 1.50 +R9Q C13 C12 H11 109.025 1.50 +R9Q C11 C12 H11 109.044 1.50 +R9Q C15 C16 C17 120.084 1.50 +R9Q C15 C16 H12 119.958 1.50 +R9Q C17 C16 H12 119.958 1.50 +R9Q C19 C18 C20 119.540 1.50 +R9Q C19 C18 C17 120.444 1.50 +R9Q C20 C18 C17 120.013 1.50 +R9Q C13 C19 C18 120.945 1.50 +R9Q C13 C19 H13 119.122 1.50 +R9Q C18 C19 H13 119.933 1.50 +R9Q C4 C3 C8 121.873 1.50 +R9Q C4 C3 H14 119.359 1.50 +R9Q C8 C3 H14 118.768 1.50 +R9Q C8 C9 O10 119.155 1.50 +R9Q C8 C9 N2 118.666 1.50 +R9Q O10 C9 N2 122.179 1.50 +R9Q C9 N2 C11 121.418 3.00 +R9Q C9 N2 C1 122.094 3.00 +R9Q C11 N2 C1 116.489 2.28 +R9Q C7 O14 C12 117.701 1.50 loop_ _chem_comp_tor.comp_id @@ -183,27 +224,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R9Q const_21 C3 C4 C5 C6 0.000 10.0 2 -R9Q const_41 C8 C3 C4 C5 0.000 10.0 2 -R9Q sp3_sp3_4 N2 C11 C12 O14 180.000 10.0 3 -R9Q sp2_sp3_8 C9 N2 C11 C12 120.000 10.0 6 -R9Q sp3_sp3_2 C11 C12 O14 C7 -60.000 10.0 3 -R9Q const_sp2_sp2_7 C20 C18 C19 C13 180.000 5.0 2 -R9Q sp2_sp2_9 O10 C9 N2 C11 0.000 5.0 2 -R9Q const_25 C4 C5 C6 C7 0.000 10.0 2 -R9Q const_30 C5 C6 C7 O14 180.000 10.0 2 -R9Q sp2_sp2_1 C6 C7 O14 C12 180.000 5.0 2 -R9Q const_36 O14 C7 C8 C9 0.000 10.0 2 -R9Q const_38 C4 C3 C8 C9 180.000 10.0 2 -R9Q sp2_sp2_4 C7 C8 C9 O10 0.000 5.0 2 -R9Q sp2_sp3_1 C19 C13 C12 O14 150.000 10.0 6 -R9Q const_sp2_sp2_3 C12 C13 C19 C18 180.000 5.0 2 -R9Q const_47 C12 C13 C15 C16 180.000 10.0 2 -R9Q const_17 C13 C15 C16 C17 0.000 10.0 2 -R9Q const_13 C15 C16 C17 C18 0.000 10.0 2 -R9Q const_10 C16 C17 C18 C20 180.000 10.0 2 -R9Q other_tor_1 N21 C20 C18 C19 90.000 10.0 1 -R9Q sp2_sp3_13 C9 N2 C1 H6 0.000 10.0 6 +R9Q const_0 C3 C4 C5 C6 0.000 0.0 1 +R9Q const_1 C8 C3 C4 C5 0.000 0.0 1 +R9Q sp3_sp3_1 N2 C11 C12 O14 180.000 10.0 3 +R9Q sp2_sp3_1 C9 N2 C11 C12 120.000 20.0 6 +R9Q sp2_sp3_2 C11 C12 O14 C7 -60.000 20.0 3 +R9Q const_2 C20 C18 C19 C13 180.000 0.0 1 +R9Q sp2_sp2_1 O10 C9 N2 C11 0.000 5.0 2 +R9Q const_3 C4 C5 C6 C7 0.000 0.0 1 +R9Q const_4 C5 C6 C7 O14 180.000 0.0 1 +R9Q sp2_sp2_2 C6 C7 O14 C12 180.000 5.0 2 +R9Q const_5 O14 C7 C8 C9 0.000 0.0 1 +R9Q const_6 C4 C3 C8 C9 180.000 0.0 1 +R9Q sp2_sp2_3 C7 C8 C9 O10 0.000 5.0 2 +R9Q sp2_sp3_3 C19 C13 C12 O14 150.000 20.0 6 +R9Q const_7 C12 C13 C19 C18 180.000 0.0 1 +R9Q const_8 C12 C13 C15 C16 180.000 0.0 1 +R9Q const_9 C13 C15 C16 C17 0.000 0.0 1 +R9Q const_10 C15 C16 C17 C18 0.000 0.0 1 +R9Q const_11 C16 C17 C18 C20 180.000 0.0 1 +R9Q sp2_sp3_4 C9 N2 C1 H6 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -220,17 +260,17 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -R9Q plan-1 C3 0.020 -R9Q plan-1 C4 0.020 -R9Q plan-1 C5 0.020 -R9Q plan-1 C6 0.020 -R9Q plan-1 C7 0.020 -R9Q plan-1 C8 0.020 -R9Q plan-1 C9 0.020 -R9Q plan-1 H1 0.020 +R9Q plan-1 C3 0.020 +R9Q plan-1 C4 0.020 +R9Q plan-1 C5 0.020 +R9Q plan-1 C6 0.020 +R9Q plan-1 C7 0.020 +R9Q plan-1 C8 0.020 +R9Q plan-1 C9 0.020 +R9Q plan-1 H1 0.020 R9Q plan-1 H14 0.020 -R9Q plan-1 H2 0.020 -R9Q plan-1 H3 0.020 +R9Q plan-1 H2 0.020 +R9Q plan-1 H3 0.020 R9Q plan-1 O14 0.020 R9Q plan-2 C12 0.020 R9Q plan-2 C13 0.020 @@ -242,16 +282,34 @@ R9Q plan-2 C19 0.020 R9Q plan-2 C20 0.020 R9Q plan-2 H12 0.020 R9Q plan-2 H13 0.020 -R9Q plan-2 H4 0.020 -R9Q plan-2 H5 0.020 -R9Q plan-3 C8 0.020 -R9Q plan-3 C9 0.020 -R9Q plan-3 N2 0.020 +R9Q plan-2 H4 0.020 +R9Q plan-2 H5 0.020 +R9Q plan-3 C8 0.020 +R9Q plan-3 C9 0.020 +R9Q plan-3 N2 0.020 R9Q plan-3 O10 0.020 -R9Q plan-4 C1 0.020 +R9Q plan-4 C1 0.020 R9Q plan-4 C11 0.020 -R9Q plan-4 C9 0.020 -R9Q plan-4 N2 0.020 +R9Q plan-4 C9 0.020 +R9Q plan-4 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +R9Q ring-1 C4 YES +R9Q ring-1 C5 YES +R9Q ring-1 C6 YES +R9Q ring-1 C7 YES +R9Q ring-1 C8 YES +R9Q ring-1 C3 YES +R9Q ring-2 C13 YES +R9Q ring-2 C15 YES +R9Q ring-2 C17 YES +R9Q ring-2 C16 YES +R9Q ring-2 C18 YES +R9Q ring-2 C19 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -259,19 +317,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -R9Q InChI InChI 1.03 InChI=1S/C17H14N2O2/c1-19-11-16(13-6-4-5-12(9-13)10-18)21-15-8-3-2-7-14(15)17(19)20/h2-9,16H,11H2,1H3/t16-/m0/s1 -R9Q InChIKey InChI 1.03 ZONZPYJIOKLBIL-INIZCTEOSA-N -R9Q SMILES_CANONICAL CACTVS 3.385 CN1C[C@H](Oc2ccccc2C1=O)c3cccc(c3)C#N -R9Q SMILES CACTVS 3.385 CN1C[CH](Oc2ccccc2C1=O)c3cccc(c3)C#N -R9Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CN1C[C@H](Oc2ccccc2C1=O)c3cccc(c3)C#N -R9Q SMILES "OpenEye OEToolkits" 2.0.7 CN1CC(Oc2ccccc2C1=O)c3cccc(c3)C#N +R9Q InChI InChI 1.03 "InChI=1S/C17H14N2O2/c1-19-11-16(13-6-4-5-12(9-13)10-18)21-15-8-3-2-7-14(15)17(19)20/h2-9,16H,11H2,1H3/t16-/m0/s1" +R9Q InChIKey InChI 1.03 ZONZPYJIOKLBIL-INIZCTEOSA-N +R9Q SMILES_CANONICAL CACTVS 3.385 "CN1C[C@H](Oc2ccccc2C1=O)c3cccc(c3)C#N" +R9Q SMILES CACTVS 3.385 "CN1C[CH](Oc2ccccc2C1=O)c3cccc(c3)C#N" +R9Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1C[C@H](Oc2ccccc2C1=O)c3cccc(c3)C#N" +R9Q SMILES "OpenEye OEToolkits" 2.0.7 "CN1CC(Oc2ccccc2C1=O)c3cccc(c3)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -R9Q acedrg 243 "dictionary generator" -R9Q acedrg_database 11 "data source" -R9Q rdkit 2017.03.2 "Chemoinformatics tool" -R9Q refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R9Q acedrg 326 "dictionary generator" +R9Q acedrg_database 12 "data source" +R9Q rdkit 2023.03.3 "Chemoinformatics tool" +R9Q servalcat 0.4.120 'optimization tool' diff --git a/r/RAU.cif b/r/RAU.cif index 014b63cd9..efd0b68ec 100644 --- a/r/RAU.cif +++ b/r/RAU.cif @@ -13,76 +13,108 @@ data_comp_RAU loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RAU CAH C CH2 0 -7.509 28.160 74.206 -RAU CAG C CH2 0 -6.758 26.998 73.538 -RAU CAE C CR56 0 -6.894 27.252 72.059 -RAU CAD C CR16 0 -6.426 26.477 71.002 -RAU CAC C CR16 0 -6.660 26.895 69.701 -RAU CAB C CR16 0 -7.351 28.068 69.449 -RAU CAA C CR16 0 -7.823 28.850 70.499 -RAU CAF C CR56 0 -7.588 28.431 71.801 -RAU CAI C CH1 0 -8.003 29.112 73.096 -RAU NAJ N NT1 0 -7.474 30.470 73.241 -RAU CAK C CH2 0 -8.075 31.267 74.320 -RAU CAL C CSP 0 -7.605 32.656 74.305 -RAU CAM C CSP 0 -7.238 33.774 74.260 -RAU HAH1 H H 0 -8.261 27.820 74.715 -RAU HAH2 H H 0 -6.918 28.631 74.814 -RAU HAG1 H H 0 -5.808 26.988 73.805 -RAU HAG2 H H 0 -7.157 26.130 73.782 -RAU HAD H H 0 -5.955 25.677 71.174 -RAU HAC H H 0 -6.346 26.375 68.979 -RAU HAB H H 0 -7.502 28.339 68.558 -RAU HAA H H 0 -8.294 29.651 70.329 -RAU HAI H H 0 -8.994 29.154 73.127 -RAU HAJ H H 0 -6.593 30.531 73.239 -RAU HAK1 H H 0 -7.852 30.861 75.185 -RAU HAK2 H H 0 -9.051 31.257 74.224 -RAU HAM H H 0 -6.933 34.676 74.291 +RAU CAH CAH C CH2 0 0.655 1.225 -0.820 +RAU CAG CAG C CH2 0 -0.383 1.991 0.014 +RAU CAE CAE C CR56 0 -1.456 0.964 0.271 +RAU CAD CAD C CR16 0 -2.746 1.152 0.754 +RAU CAC CAC C CR16 0 -3.572 0.053 0.915 +RAU CAB CAB C CR16 0 -3.125 -1.217 0.603 +RAU CAA CAA C CR16 0 -1.838 -1.415 0.119 +RAU CAF CAF C CR56 0 -1.010 -0.316 -0.041 +RAU CAI CAI C CH1 0 0.426 -0.280 -0.548 +RAU NAJ NAJ N N31 0 1.390 -0.868 0.391 +RAU CAK CAK C CH2 0 2.530 -1.676 -0.094 +RAU CAL CAL C CSP 0 3.735 -0.880 -0.339 +RAU CAM CAM C CSP 0 4.709 -0.247 -0.532 +RAU HAH1 HAH1 H H 0 1.549 1.486 -0.557 +RAU HAH2 HAH2 H H 0 0.537 1.422 -1.760 +RAU HAG1 HAG1 H H 0 -0.742 2.755 -0.479 +RAU HAG2 HAG2 H H 0 0.001 2.313 0.853 +RAU HAD HAD H H 0 -3.052 2.020 0.967 +RAU HAC HAC H H 0 -4.449 0.171 1.241 +RAU HAB HAB H H 0 -3.700 -1.955 0.718 +RAU HAA HAA H H 0 -1.530 -2.280 -0.093 +RAU HAI HAI H H 0 0.452 -0.763 -1.423 +RAU HAJ HAJ H H 0 0.981 -1.298 1.039 +RAU HAK1 HAK1 H H 0 2.280 -2.146 -0.920 +RAU HAK2 HAK2 H H 0 2.736 -2.367 0.573 +RAU HAM HAM H H 0 5.498 0.264 -0.688 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RAU CAH C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(H)2{2|C<3>} +RAU CAG C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(H)2{1|N<3>,2|C<3>,2|H<1>} +RAU CAE C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HH){1|C<3>,1|N<3>,5|H<1>} +RAU CAD C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,2|C<4>,3|H<1>} +RAU CAC C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +RAU CAB C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +RAU CAA C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|N<3>,2|C<4>,2|H<1>} +RAU CAF C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN){1|C<3>,6|H<1>} +RAU CAI C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NCH)(H){2|C<3>,3|H<1>} +RAU NAJ N(C[5]C[5,6a]C[5]H)(CCHH)(H) +RAU CAK C(NC[5]H)(CC)(H)2 +RAU CAL C(CHHN)(CH) +RAU CAM C(CC)(H) +RAU HAH1 H(C[5]C[5]2H) +RAU HAH2 H(C[5]C[5]2H) +RAU HAG1 H(C[5]C[5,6a]C[5]H) +RAU HAG2 H(C[5]C[5,6a]C[5]H) +RAU HAD H(C[6a]C[5,6a]C[6a]) +RAU HAC H(C[6a]C[6a]2) +RAU HAB H(C[6a]C[6a]2) +RAU HAA H(C[6a]C[5,6a]C[6a]) +RAU HAI H(C[5]C[5,6a]C[5]N) +RAU HAJ H(NC[5]C) +RAU HAK1 H(CCHN) +RAU HAK2 H(CCHN) +RAU HAM H(CC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RAU CAH CAG SINGLE n 1.536 0.0118 1.536 0.0118 -RAU CAH CAI SINGLE n 1.540 0.0166 1.540 0.0166 -RAU CAG CAE SINGLE n 1.508 0.0100 1.508 0.0100 -RAU CAE CAD DOUBLE y 1.387 0.0100 1.387 0.0100 -RAU CAE CAF SINGLE y 1.389 0.0100 1.389 0.0100 -RAU CAD CAC SINGLE y 1.384 0.0100 1.384 0.0100 -RAU CAC CAB DOUBLE y 1.382 0.0104 1.382 0.0104 -RAU CAB CAA SINGLE y 1.389 0.0100 1.389 0.0100 -RAU CAA CAF DOUBLE y 1.384 0.0100 1.384 0.0100 -RAU CAF CAI SINGLE n 1.519 0.0190 1.519 0.0190 -RAU CAI NAJ SINGLE n 1.464 0.0100 1.464 0.0100 -RAU NAJ CAK SINGLE n 1.469 0.0136 1.469 0.0136 -RAU CAK CAL SINGLE n 1.466 0.0100 1.466 0.0100 -RAU CAL CAM TRIPLE n 1.178 0.0107 1.178 0.0107 -RAU CAH HAH1 SINGLE n 1.089 0.0100 0.970 0.0100 -RAU CAH HAH2 SINGLE n 1.089 0.0100 0.970 0.0100 -RAU CAG HAG1 SINGLE n 1.089 0.0100 0.986 0.0200 -RAU CAG HAG2 SINGLE n 1.089 0.0100 0.986 0.0200 -RAU CAD HAD SINGLE n 1.082 0.0130 0.944 0.0145 -RAU CAC HAC SINGLE n 1.082 0.0130 0.944 0.0193 -RAU CAB HAB SINGLE n 1.082 0.0130 0.944 0.0193 -RAU CAA HAA SINGLE n 1.082 0.0130 0.945 0.0141 -RAU CAI HAI SINGLE n 1.089 0.0100 0.992 0.0100 -RAU NAJ HAJ SINGLE n 1.036 0.0160 0.882 0.0200 -RAU CAK HAK1 SINGLE n 1.089 0.0100 0.981 0.0131 -RAU CAK HAK2 SINGLE n 1.089 0.0100 0.981 0.0131 -RAU CAM HAM SINGLE n 1.048 0.0100 0.950 0.0200 +RAU CAH CAG SINGLE n 1.537 0.0100 1.537 0.0100 +RAU CAH CAI SINGLE n 1.547 0.0112 1.547 0.0112 +RAU CAG CAE SINGLE n 1.508 0.0100 1.508 0.0100 +RAU CAE CAD DOUBLE y 1.390 0.0100 1.390 0.0100 +RAU CAE CAF SINGLE y 1.388 0.0100 1.388 0.0100 +RAU CAD CAC SINGLE y 1.385 0.0122 1.385 0.0122 +RAU CAC CAB DOUBLE y 1.383 0.0116 1.383 0.0116 +RAU CAB CAA SINGLE y 1.390 0.0100 1.390 0.0100 +RAU CAA CAF DOUBLE y 1.385 0.0100 1.385 0.0100 +RAU CAF CAI SINGLE n 1.517 0.0168 1.517 0.0168 +RAU CAI NAJ SINGLE n 1.462 0.0100 1.462 0.0100 +RAU NAJ CAK SINGLE n 1.469 0.0153 1.469 0.0153 +RAU CAK CAL SINGLE n 1.465 0.0138 1.465 0.0138 +RAU CAL CAM TRIPLE n 1.177 0.0139 1.177 0.0139 +RAU CAH HAH1 SINGLE n 1.092 0.0100 0.968 0.0159 +RAU CAH HAH2 SINGLE n 1.092 0.0100 0.968 0.0159 +RAU CAG HAG1 SINGLE n 1.092 0.0100 0.977 0.0200 +RAU CAG HAG2 SINGLE n 1.092 0.0100 0.977 0.0200 +RAU CAD HAD SINGLE n 1.085 0.0150 0.944 0.0176 +RAU CAC HAC SINGLE n 1.085 0.0150 0.943 0.0200 +RAU CAB HAB SINGLE n 1.085 0.0150 0.943 0.0200 +RAU CAA HAA SINGLE n 1.085 0.0150 0.943 0.0123 +RAU CAI HAI SINGLE n 1.092 0.0100 0.998 0.0126 +RAU NAJ HAJ SINGLE n 1.018 0.0520 0.874 0.0200 +RAU CAK HAK1 SINGLE n 1.092 0.0100 0.982 0.0153 +RAU CAK HAK2 SINGLE n 1.092 0.0100 0.982 0.0153 +RAU CAM HAM SINGLE n 1.044 0.0220 0.953 0.0200 loop_ _chem_comp_angle.comp_id @@ -91,53 +123,53 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RAU CAG CAH CAI 104.443 2.26 -RAU CAG CAH HAH1 110.662 1.50 -RAU CAG CAH HAH2 110.662 1.50 -RAU CAI CAH HAH1 110.802 1.50 -RAU CAI CAH HAH2 110.802 1.50 -RAU HAH1 CAH HAH2 108.877 1.50 -RAU CAH CAG CAE 103.522 1.50 -RAU CAH CAG HAG1 111.351 1.50 -RAU CAH CAG HAG2 111.351 1.50 -RAU CAE CAG HAG1 110.984 1.50 -RAU CAE CAG HAG2 110.984 1.50 -RAU HAG1 CAG HAG2 108.635 1.50 -RAU CAG CAE CAD 129.087 1.50 -RAU CAG CAE CAF 111.213 1.50 -RAU CAD CAE CAF 119.700 1.50 -RAU CAE CAD CAC 118.855 1.50 -RAU CAE CAD HAD 120.302 1.50 -RAU CAC CAD HAD 120.843 1.50 -RAU CAD CAC CAB 120.884 1.50 -RAU CAD CAC HAC 119.599 1.50 -RAU CAB CAC HAC 119.518 1.50 -RAU CAC CAB CAA 120.884 1.50 -RAU CAC CAB HAB 119.518 1.50 -RAU CAA CAB HAB 119.599 1.50 -RAU CAB CAA CAF 118.620 1.50 -RAU CAB CAA HAA 120.722 1.50 -RAU CAF CAA HAA 120.658 1.50 -RAU CAE CAF CAA 121.058 1.50 -RAU CAE CAF CAI 110.020 1.50 -RAU CAA CAF CAI 128.922 1.50 -RAU CAH CAI CAF 102.338 1.56 -RAU CAH CAI NAJ 113.888 3.00 -RAU CAH CAI HAI 109.315 1.50 -RAU CAF CAI NAJ 114.128 1.50 -RAU CAF CAI HAI 109.261 1.73 -RAU NAJ CAI HAI 109.006 1.50 -RAU CAI NAJ CAK 114.793 2.66 -RAU CAI NAJ HAJ 115.258 2.70 -RAU CAK NAJ HAJ 111.861 3.00 -RAU NAJ CAK CAL 111.850 1.90 -RAU NAJ CAK HAK1 109.140 1.50 -RAU NAJ CAK HAK2 109.140 1.50 -RAU CAL CAK HAK1 109.127 1.50 -RAU CAL CAK HAK2 109.127 1.50 -RAU HAK1 CAK HAK2 107.890 1.50 -RAU CAK CAL CAM 178.300 1.50 -RAU CAL CAM HAM 179.517 1.50 +RAU CAG CAH CAI 106.868 1.50 +RAU CAG CAH HAH1 110.246 3.00 +RAU CAG CAH HAH2 110.246 3.00 +RAU CAI CAH HAH1 110.650 2.21 +RAU CAI CAH HAH2 110.650 2.21 +RAU HAH1 CAH HAH2 108.795 1.50 +RAU CAH CAG CAE 103.413 1.50 +RAU CAH CAG HAG1 111.439 1.50 +RAU CAH CAG HAG2 111.439 1.50 +RAU CAE CAG HAG1 110.945 1.50 +RAU CAE CAG HAG2 110.945 1.50 +RAU HAG1 CAG HAG2 108.744 1.50 +RAU CAG CAE CAD 129.349 1.50 +RAU CAG CAE CAF 110.825 1.50 +RAU CAD CAE CAF 119.826 1.50 +RAU CAE CAD CAC 118.885 1.50 +RAU CAE CAD HAD 120.327 1.50 +RAU CAC CAD HAD 120.788 1.50 +RAU CAD CAC CAB 120.868 1.50 +RAU CAD CAC HAC 119.598 1.50 +RAU CAB CAC HAC 119.535 1.50 +RAU CAC CAB CAA 120.868 1.50 +RAU CAC CAB HAB 119.535 1.50 +RAU CAA CAB HAB 119.598 1.50 +RAU CAB CAA CAF 118.695 1.50 +RAU CAB CAA HAA 120.830 1.50 +RAU CAF CAA HAA 120.475 1.50 +RAU CAE CAF CAA 120.859 1.50 +RAU CAE CAF CAI 110.212 1.50 +RAU CAA CAF CAI 128.929 1.50 +RAU CAH CAI CAF 102.479 1.50 +RAU CAH CAI NAJ 114.699 3.00 +RAU CAH CAI HAI 109.108 2.08 +RAU CAF CAI NAJ 112.395 2.14 +RAU CAF CAI HAI 109.415 2.46 +RAU NAJ CAI HAI 109.325 3.00 +RAU CAI NAJ CAK 114.789 3.00 +RAU CAI NAJ HAJ 110.291 3.00 +RAU CAK NAJ HAJ 111.478 3.00 +RAU NAJ CAK CAL 112.422 3.00 +RAU NAJ CAK HAK1 109.059 1.56 +RAU NAJ CAK HAK2 109.059 1.56 +RAU CAL CAK HAK1 109.060 1.50 +RAU CAL CAK HAK2 109.060 1.50 +RAU HAK1 CAK HAK2 107.516 3.00 +RAU CAK CAL CAM 180.000 3.00 +RAU CAL CAM HAM 180.000 3.00 loop_ _chem_comp_tor.comp_id @@ -149,20 +181,18 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RAU sp3_sp3_1 CAE CAG CAH CAI 60.000 10.0 3 -RAU sp3_sp3_11 CAG CAH CAI NAJ -60.000 10.0 3 -RAU sp3_sp3_31 CAM CAL CAK NAJ 180.000 10.0 3 -RAU other_tor_1 CAK CAL CAM HAM 180.000 10.0 1 -RAU sp2_sp3_4 CAD CAE CAG CAH 180.000 10.0 6 -RAU const_sp2_sp2_2 CAC CAD CAE CAG 180.000 5.0 2 -RAU const_22 CAG CAE CAF CAA 180.000 10.0 2 -RAU const_sp2_sp2_5 CAB CAC CAD CAE 0.000 5.0 2 -RAU const_sp2_sp2_9 CAA CAB CAC CAD 0.000 5.0 2 -RAU const_13 CAF CAA CAB CAC 0.000 10.0 2 -RAU const_17 CAB CAA CAF CAE 0.000 10.0 2 -RAU sp2_sp3_8 CAE CAF CAI NAJ 120.000 10.0 6 -RAU sp3_sp3_20 CAH CAI NAJ CAK -60.000 10.0 3 -RAU sp3_sp3_25 CAL CAK NAJ CAI 180.000 10.0 3 +RAU sp3_sp3_1 CAE CAG CAH CAI 60.000 10.0 3 +RAU sp3_sp3_2 CAG CAH CAI NAJ -60.000 10.0 3 +RAU sp2_sp3_1 CAD CAE CAG CAH 180.000 20.0 6 +RAU const_0 CAC CAD CAE CAG 180.000 0.0 1 +RAU const_1 CAG CAE CAF CAA 180.000 0.0 1 +RAU const_2 CAB CAC CAD CAE 0.000 0.0 1 +RAU const_3 CAA CAB CAC CAD 0.000 0.0 1 +RAU const_4 CAF CAA CAB CAC 0.000 0.0 1 +RAU const_5 CAB CAA CAF CAE 0.000 0.0 1 +RAU sp2_sp3_2 CAE CAF CAI NAJ 120.000 20.0 6 +RAU sp3_sp3_3 CAH CAI NAJ CAK -60.000 10.0 3 +RAU sp3_sp3_4 CAL CAK NAJ CAI 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -193,25 +223,42 @@ RAU plan-1 HAB 0.020 RAU plan-1 HAC 0.020 RAU plan-1 HAD 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RAU ring-1 CAH NO +RAU ring-1 CAG NO +RAU ring-1 CAE NO +RAU ring-1 CAF NO +RAU ring-1 CAI NO +RAU ring-2 CAE YES +RAU ring-2 CAD YES +RAU ring-2 CAC YES +RAU ring-2 CAB YES +RAU ring-2 CAA YES +RAU ring-2 CAF YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -RAU InChI InChI 1.03 InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1 -RAU InChIKey InChI 1.03 RUOKEQAAGRXIBM-GFCCVEGCSA-N -RAU SMILES_CANONICAL CACTVS 3.385 C#CCN[C@@H]1CCc2ccccc12 -RAU SMILES CACTVS 3.385 C#CCN[CH]1CCc2ccccc12 -RAU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C#CCN[C@@H]1CCc2c1cccc2 -RAU SMILES "OpenEye OEToolkits" 1.7.6 C#CCNC1CCc2c1cccc2 +RAU InChI InChI 1.03 "InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1" +RAU InChIKey InChI 1.03 RUOKEQAAGRXIBM-GFCCVEGCSA-N +RAU SMILES_CANONICAL CACTVS 3.385 "C#CCN[C@@H]1CCc2ccccc12" +RAU SMILES CACTVS 3.385 "C#CCN[CH]1CCc2ccccc12" +RAU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C#CCN[C@@H]1CCc2c1cccc2" +RAU SMILES "OpenEye OEToolkits" 1.7.6 C#CCNC1CCc2c1cccc2 loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RAU acedrg 243 "dictionary generator" -RAU acedrg_database 11 "data source" -RAU rdkit 2017.03.2 "Chemoinformatics tool" -RAU refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RAU acedrg 326 "dictionary generator" +RAU acedrg_database 12 "data source" +RAU rdkit 2023.03.3 "Chemoinformatics tool" +RAU servalcat 0.4.120 'optimization tool' diff --git a/r/RCF.cif b/r/RCF.cif index 9f3866bb8..30ffc8471 100644 --- a/r/RCF.cif +++ b/r/RCF.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,96 +7,136 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RCF RCF "(2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoic acid" NON-POLYMER 33 22 . -# +RCF RCF "(2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoic acid" NON-POLYMER 33 22 . + data_comp_RCF -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RCF N01 N NSP 0 34.908 43.226 32.048 -RCF C02 C CSP 0 34.548 42.132 32.009 -RCF C03 C CR6 0 34.075 40.785 31.811 -RCF C04 C CR16 0 32.884 40.549 31.119 -RCF C05 C CR6 0 32.460 39.248 30.946 -RCF F06 F F 0 31.308 39.010 30.278 -RCF C07 C CR6 0 33.171 38.171 31.439 -RCF C08 C CR16 0 34.356 38.414 32.120 -RCF C09 C CR16 0 34.803 39.709 32.307 -RCF O10 O O2 0 32.687 36.892 31.222 -RCF C11 C CR6 0 32.678 35.954 32.251 -RCF C12 C CR16 0 31.957 36.174 33.409 -RCF C13 C CR16 0 31.973 35.220 34.418 -RCF C14 C CR6 0 32.701 34.045 34.264 -RCF C15 C CR16 0 33.430 33.843 33.095 -RCF C16 C CR16 0 33.412 34.797 32.085 -RCF O17 O O2 0 32.681 33.148 35.316 -RCF C18 C CH1 0 32.596 31.745 35.075 -RCF C19 C C 0 33.990 31.119 35.121 -RCF O20 O OC -1 34.636 31.243 36.181 -RCF O21 O O 0 34.388 30.527 34.098 -RCF C22 C CH3 0 31.718 31.170 36.172 -RCF H1 H H 0 32.379 41.264 30.776 -RCF H2 H H 0 34.859 37.694 32.461 -RCF H3 H H 0 35.607 39.857 32.775 -RCF H4 H H 0 31.458 36.966 33.517 -RCF H5 H H 0 31.483 35.369 35.209 -RCF H6 H H 0 33.931 33.055 32.978 -RCF H7 H H 0 33.902 34.653 31.294 -RCF H8 H H 0 32.185 31.567 34.194 -RCF H10 H H 0 30.800 31.468 36.043 -RCF H11 H H 0 32.038 31.475 37.038 -RCF H12 H H 0 31.750 30.198 36.138 +RCF N01 N1 N NSP 0 34.683 43.017 30.084 +RCF C02 C1 C CSP 0 34.373 41.942 30.317 +RCF C03 C2 C CR6 0 33.984 40.590 30.609 +RCF C04 C3 C CR16 0 33.098 39.933 29.769 +RCF C05 C4 C CR6 0 32.755 38.645 30.062 +RCF F06 F1 F F 0 31.884 38.000 29.259 +RCF C07 C5 C CR6 0 33.205 37.997 31.190 +RCF C08 C6 C CR16 0 34.124 38.648 31.997 +RCF C09 C7 C CR16 0 34.490 39.949 31.720 +RCF O10 O1 O O 0 32.771 36.691 31.300 +RCF C11 C8 C CR6 0 32.706 35.880 32.446 +RCF C12 C9 C CR16 0 32.505 36.329 33.745 +RCF C13 C10 C CR16 0 32.415 35.416 34.781 +RCF C14 C11 C CR6 0 32.461 34.054 34.532 +RCF C15 C12 C CR16 0 32.626 33.616 33.218 +RCF C16 C13 C CR16 0 32.706 34.527 32.178 +RCF O17 O2 O O 0 32.350 33.329 35.710 +RCF C18 C14 C CH1 0 32.488 31.910 35.760 +RCF C19 C15 C C 0 33.952 31.476 35.707 +RCF O20 O3 O OC -1 34.191 30.385 35.140 +RCF O21 O4 O O 0 34.815 32.226 36.226 +RCF C22 C16 C CH3 0 31.872 31.472 37.076 +RCF H1 H1 H H 0 32.746 40.361 29.007 +RCF H2 H2 H H 0 34.463 38.223 32.751 +RCF H3 H3 H H 0 35.092 40.394 32.292 +RCF H4 H4 H H 0 32.475 37.251 33.932 +RCF H5 H5 H H 0 32.310 35.726 35.666 +RCF H6 H6 H H 0 32.659 32.695 33.024 +RCF H7 H7 H H 0 32.826 34.219 31.294 +RCF H8 H8 H H 0 31.993 31.490 35.012 +RCF H10 H10 H H 0 30.937 31.740 37.102 +RCF H11 H11 H H 0 32.350 31.891 37.814 +RCF H12 H12 H H 0 31.934 30.504 37.158 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RCF N01 N(CC[6a]) +RCF C02 C(C[6a]C[6a]2)(N) +RCF C03 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|F<1>,1|H<1>} +RCF C04 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<3>,1|H<1>,1|O<2>} +RCF C05 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(F){1|C<2>,1|C<3>,1|H<1>} +RCF F06 F(C[6a]C[6a]2) +RCF C07 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(OC[6a]){1|C<3>,2|H<1>} +RCF C08 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|F<1>} +RCF C09 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +RCF O10 O(C[6a]C[6a]2)2 +RCF C11 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,2|H<1>} +RCF C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +RCF C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +RCF C14 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +RCF C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +RCF C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +RCF O17 O(C[6a]C[6a]2)(CCCH) +RCF C18 C(OC[6a])(CH3)(COO)(H) +RCF C19 C(CCHO)(O)2 +RCF O20 O(CCO) +RCF O21 O(CCO) +RCF C22 C(CCHO)(H)3 +RCF H1 H(C[6a]C[6a]2) +RCF H2 H(C[6a]C[6a]2) +RCF H3 H(C[6a]C[6a]2) +RCF H4 H(C[6a]C[6a]2) +RCF H5 H(C[6a]C[6a]2) +RCF H6 H(C[6a]C[6a]2) +RCF H7 H(C[6a]C[6a]2) +RCF H8 H(CCCO) +RCF H10 H(CCHH) +RCF H11 H(CCHH) +RCF H12 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RCF C05 F06 SINGLE n 1.352 0.0137 1.352 0.0137 -RCF C04 C05 SINGLE y 1.375 0.0112 1.375 0.0112 -RCF C03 C04 DOUBLE y 1.389 0.0159 1.389 0.0159 -RCF C05 C07 DOUBLE y 1.377 0.0100 1.377 0.0100 -RCF N01 C02 TRIPLE n 1.149 0.0200 1.149 0.0200 -RCF C02 C03 SINGLE n 1.441 0.0104 1.441 0.0104 -RCF C03 C09 SINGLE y 1.387 0.0100 1.387 0.0100 -RCF C07 O10 SINGLE n 1.381 0.0100 1.381 0.0100 -RCF C07 C08 SINGLE y 1.382 0.0100 1.382 0.0100 -RCF O10 C11 SINGLE n 1.390 0.0100 1.390 0.0100 -RCF C11 C16 SINGLE y 1.376 0.0114 1.376 0.0114 -RCF C15 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 -RCF C08 C09 DOUBLE y 1.379 0.0100 1.379 0.0100 -RCF C11 C12 DOUBLE y 1.376 0.0114 1.376 0.0114 -RCF C14 C15 SINGLE y 1.386 0.0109 1.386 0.0109 -RCF C12 C13 SINGLE y 1.385 0.0100 1.385 0.0100 -RCF C19 O21 DOUBLE n 1.247 0.0187 1.247 0.0187 -RCF C13 C14 DOUBLE y 1.386 0.0109 1.386 0.0109 -RCF C14 O17 SINGLE n 1.378 0.0100 1.378 0.0100 -RCF C18 C19 SINGLE n 1.526 0.0200 1.526 0.0200 -RCF C19 O20 SINGLE n 1.247 0.0187 1.247 0.0187 -RCF O17 C18 SINGLE n 1.423 0.0100 1.423 0.0100 -RCF C18 C22 SINGLE n 1.518 0.0123 1.518 0.0123 -RCF C04 H1 SINGLE n 1.082 0.0130 0.940 0.0124 -RCF C08 H2 SINGLE n 1.082 0.0130 0.942 0.0170 -RCF C09 H3 SINGLE n 1.082 0.0130 0.942 0.0184 -RCF C12 H4 SINGLE n 1.082 0.0130 0.942 0.0174 -RCF C13 H5 SINGLE n 1.082 0.0130 0.942 0.0174 -RCF C15 H6 SINGLE n 1.082 0.0130 0.942 0.0174 -RCF C16 H7 SINGLE n 1.082 0.0130 0.942 0.0174 -RCF C18 H8 SINGLE n 1.089 0.0100 0.988 0.0111 -RCF C22 H10 SINGLE n 1.089 0.0100 0.973 0.0141 -RCF C22 H11 SINGLE n 1.089 0.0100 0.973 0.0141 -RCF C22 H12 SINGLE n 1.089 0.0100 0.973 0.0141 +RCF C05 F06 SINGLE n 1.349 0.0100 1.349 0.0100 +RCF C04 C05 SINGLE y 1.364 0.0100 1.364 0.0100 +RCF C03 C04 DOUBLE y 1.387 0.0100 1.387 0.0100 +RCF C05 C07 DOUBLE y 1.376 0.0100 1.376 0.0100 +RCF N01 C02 TRIPLE n 1.143 0.0104 1.143 0.0104 +RCF C02 C03 SINGLE n 1.437 0.0100 1.437 0.0100 +RCF C03 C09 SINGLE y 1.380 0.0100 1.380 0.0100 +RCF C07 O10 SINGLE n 1.375 0.0100 1.375 0.0100 +RCF C07 C08 SINGLE y 1.382 0.0103 1.382 0.0103 +RCF O10 C11 SINGLE n 1.393 0.0141 1.393 0.0141 +RCF C11 C16 SINGLE y 1.382 0.0190 1.382 0.0190 +RCF C15 C16 DOUBLE y 1.385 0.0130 1.385 0.0130 +RCF C08 C09 DOUBLE y 1.380 0.0100 1.380 0.0100 +RCF C11 C12 DOUBLE y 1.382 0.0190 1.382 0.0190 +RCF C14 C15 SINGLE y 1.385 0.0121 1.385 0.0121 +RCF C12 C13 SINGLE y 1.385 0.0130 1.385 0.0130 +RCF C19 O21 DOUBLE n 1.253 0.0175 1.253 0.0175 +RCF C13 C14 DOUBLE y 1.385 0.0121 1.385 0.0121 +RCF C14 O17 SINGLE n 1.375 0.0120 1.375 0.0120 +RCF C18 C19 SINGLE n 1.526 0.0100 1.526 0.0100 +RCF C19 O20 SINGLE n 1.253 0.0175 1.253 0.0175 +RCF O17 C18 SINGLE n 1.422 0.0100 1.422 0.0100 +RCF C18 C22 SINGLE n 1.518 0.0137 1.518 0.0137 +RCF C04 H1 SINGLE n 1.085 0.0150 0.942 0.0128 +RCF C08 H2 SINGLE n 1.085 0.0150 0.930 0.0100 +RCF C09 H3 SINGLE n 1.085 0.0150 0.942 0.0182 +RCF C12 H4 SINGLE n 1.085 0.0150 0.943 0.0190 +RCF C13 H5 SINGLE n 1.085 0.0150 0.943 0.0190 +RCF C15 H6 SINGLE n 1.085 0.0150 0.943 0.0190 +RCF C16 H7 SINGLE n 1.085 0.0150 0.943 0.0190 +RCF C18 H8 SINGLE n 1.092 0.0100 0.990 0.0121 +RCF C22 H10 SINGLE n 1.092 0.0100 0.973 0.0159 +RCF C22 H11 SINGLE n 1.092 0.0100 0.973 0.0159 +RCF C22 H12 SINGLE n 1.092 0.0100 0.973 0.0159 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -105,60 +144,61 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RCF N01 C02 C03 177.968 1.50 -RCF C04 C03 C02 120.325 1.56 -RCF C04 C03 C09 119.505 1.50 -RCF C02 C03 C09 120.170 1.50 -RCF C05 C04 C03 118.747 1.50 -RCF C05 C04 H1 120.523 1.81 -RCF C03 C04 H1 120.730 1.50 -RCF F06 C05 C04 119.492 1.50 -RCF F06 C05 C07 118.473 1.50 -RCF C04 C05 C07 122.035 1.50 -RCF C05 C07 O10 120.340 2.10 -RCF C05 C07 C08 119.160 1.50 -RCF O10 C07 C08 120.500 3.00 -RCF C07 C08 C09 120.192 1.50 -RCF C07 C08 H2 119.803 1.50 -RCF C09 C08 H2 120.004 1.50 -RCF C03 C09 C08 120.361 1.50 -RCF C03 C09 H3 120.211 1.50 -RCF C08 C09 H3 119.429 1.50 -RCF C07 O10 C11 118.887 1.59 -RCF O10 C11 C16 119.488 3.00 -RCF O10 C11 C12 119.487 3.00 -RCF C16 C11 C12 121.025 1.50 -RCF C11 C12 C13 119.459 1.50 -RCF C11 C12 H4 120.470 1.50 -RCF C13 C12 H4 120.071 1.50 -RCF C12 C13 C14 120.113 1.50 -RCF C12 C13 H5 119.850 1.50 -RCF C14 C13 H5 120.036 1.50 -RCF C15 C14 C13 119.831 1.50 -RCF C15 C14 O17 120.084 3.00 -RCF C13 C14 O17 120.084 3.00 -RCF C16 C15 C14 120.113 1.50 -RCF C16 C15 H6 119.850 1.50 -RCF C14 C15 H6 120.036 1.50 -RCF C11 C16 C15 119.459 1.50 -RCF C11 C16 H7 120.470 1.50 -RCF C15 C16 H7 120.071 1.50 -RCF C14 O17 C18 118.338 1.50 -RCF C19 C18 O17 110.354 2.51 -RCF C19 C18 C22 111.511 2.91 -RCF C19 C18 H8 109.227 1.50 -RCF O17 C18 C22 106.579 1.50 -RCF O17 C18 H8 110.020 1.50 -RCF C22 C18 H8 109.815 1.50 -RCF O21 C19 C18 117.308 1.77 -RCF O21 C19 O20 125.385 1.50 -RCF C18 C19 O20 117.308 1.77 -RCF C18 C22 H10 109.519 1.50 -RCF C18 C22 H11 109.519 1.50 -RCF C18 C22 H12 109.519 1.50 -RCF H10 C22 H11 109.425 1.50 -RCF H10 C22 H12 109.425 1.50 -RCF H11 C22 H12 109.425 1.50 +RCF N01 C02 C03 180.000 3.00 +RCF C04 C03 C02 119.622 1.50 +RCF C04 C03 C09 120.324 1.50 +RCF C02 C03 C09 120.054 1.50 +RCF C05 C04 C03 118.396 1.50 +RCF C05 C04 H1 120.658 1.88 +RCF C03 C04 H1 120.947 1.50 +RCF F06 C05 C04 119.396 1.50 +RCF F06 C05 C07 118.591 1.50 +RCF C04 C05 C07 122.013 2.06 +RCF C05 C07 O10 119.161 3.00 +RCF C05 C07 C08 119.020 1.50 +RCF O10 C07 C08 121.819 3.00 +RCF C07 C08 C09 120.014 1.50 +RCF C07 C08 H2 119.886 1.50 +RCF C09 C08 H2 120.100 1.50 +RCF C03 C09 C08 120.234 1.50 +RCF C03 C09 H3 120.257 1.50 +RCF C08 C09 H3 119.508 1.50 +RCF C07 O10 C11 118.770 2.22 +RCF O10 C11 C16 119.509 3.00 +RCF O10 C11 C12 119.509 3.00 +RCF C16 C11 C12 120.982 1.50 +RCF C11 C12 C13 119.468 1.53 +RCF C11 C12 H4 120.451 1.50 +RCF C13 C12 H4 120.081 1.50 +RCF C12 C13 C14 120.158 1.50 +RCF C12 C13 H5 119.825 1.50 +RCF C14 C13 H5 120.017 1.50 +RCF C15 C14 C13 119.766 1.50 +RCF C15 C14 O17 120.117 3.00 +RCF C13 C14 O17 120.117 3.00 +RCF C16 C15 C14 120.158 1.50 +RCF C16 C15 H6 119.825 1.50 +RCF C14 C15 H6 120.017 1.50 +RCF C11 C16 C15 119.468 1.53 +RCF C11 C16 H7 120.451 1.50 +RCF C15 C16 H7 120.081 1.50 +RCF C14 O17 C18 118.128 1.50 +RCF C19 C18 O17 111.478 3.00 +RCF C19 C18 C22 110.240 3.00 +RCF C19 C18 H8 109.692 1.50 +RCF O17 C18 C22 106.478 1.50 +RCF O17 C18 H8 110.188 1.50 +RCF C22 C18 H8 109.913 1.50 +RCF O21 C19 C18 117.301 3.00 +RCF O21 C19 O20 125.398 1.50 +RCF C18 C19 O20 117.301 3.00 +RCF C18 C22 H10 109.486 1.50 +RCF C18 C22 H11 109.486 1.50 +RCF C18 C22 H12 109.486 1.50 +RCF H10 C22 H11 109.425 1.50 +RCF H10 C22 H12 109.425 1.50 +RCF H11 C22 H12 109.425 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -169,25 +209,25 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RCF const_47 O10 C11 C12 C13 180.000 10.0 2 -RCF const_23 O10 C11 C16 C15 180.000 10.0 2 -RCF const_37 C11 C12 C13 C14 0.000 10.0 2 -RCF const_34 C12 C13 C14 O17 180.000 10.0 2 -RCF const_31 O17 C14 C15 C16 180.000 10.0 2 -RCF sp2_sp2_5 C15 C14 O17 C18 180.000 5.0 2 -RCF const_25 C14 C15 C16 C11 0.000 10.0 2 -RCF sp3_sp3_1 C19 C18 O17 C14 180.000 10.0 3 -RCF sp2_sp3_1 O21 C19 C18 O17 0.000 10.0 6 -RCF sp3_sp3_4 C19 C18 C22 H10 180.000 10.0 3 -RCF other_tor_1 N01 C02 C03 C04 90.000 10.0 1 -RCF const_sp2_sp2_3 C02 C03 C04 C05 180.000 5.0 2 -RCF const_43 C02 C03 C09 C08 180.000 10.0 2 -RCF const_sp2_sp2_6 C03 C04 C05 F06 180.000 5.0 2 -RCF const_12 F06 C05 C07 O10 0.000 10.0 2 -RCF const_15 O10 C07 C08 C09 180.000 10.0 2 -RCF sp2_sp2_1 C05 C07 O10 C11 180.000 5.0 2 -RCF const_17 C07 C08 C09 C03 0.000 10.0 2 -RCF sp2_sp2_3 C16 C11 O10 C07 180.000 5.0 2 +RCF const_0 O10 C11 C12 C13 180.000 0.0 1 +RCF const_1 O10 C11 C16 C15 180.000 0.0 1 +RCF const_2 C11 C12 C13 C14 0.000 0.0 1 +RCF const_3 C12 C13 C14 O17 180.000 0.0 1 +RCF const_4 O17 C14 C15 C16 180.000 0.0 1 +RCF sp2_sp2_1 C15 C14 O17 C18 180.000 5.0 2 +RCF const_5 C14 C15 C16 C11 0.000 0.0 1 +RCF sp2_sp3_1 C19 C18 O17 C14 180.000 20.0 3 +RCF sp2_sp3_2 O21 C19 C18 O17 0.000 20.0 6 +RCF sp3_sp3_1 C19 C18 C22 H10 180.000 10.0 3 +RCF const_6 C02 C03 C04 C05 180.000 0.0 1 +RCF const_7 C02 C03 C09 C08 180.000 0.0 1 +RCF const_8 C03 C04 C05 F06 180.000 0.0 1 +RCF const_9 F06 C05 C07 O10 0.000 0.0 1 +RCF const_10 O10 C07 C08 C09 180.000 0.0 1 +RCF sp2_sp2_2 C05 C07 O10 C11 180.000 5.0 2 +RCF const_11 C07 C08 C09 C03 0.000 0.0 1 +RCF sp2_sp2_3 C16 C11 O10 C07 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -196,59 +236,80 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -RCF chir_1 C18 O17 C19 C22 negative +RCF chir_1 C18 O17 C19 C22 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RCF plan-1 C11 0.020 -RCF plan-1 C12 0.020 -RCF plan-1 C13 0.020 -RCF plan-1 C14 0.020 -RCF plan-1 C15 0.020 -RCF plan-1 C16 0.020 -RCF plan-1 H4 0.020 -RCF plan-1 H5 0.020 -RCF plan-1 H6 0.020 -RCF plan-1 H7 0.020 -RCF plan-1 O10 0.020 -RCF plan-1 O17 0.020 -RCF plan-2 C02 0.020 -RCF plan-2 C03 0.020 -RCF plan-2 C04 0.020 -RCF plan-2 C05 0.020 -RCF plan-2 C07 0.020 -RCF plan-2 C08 0.020 -RCF plan-2 C09 0.020 -RCF plan-2 F06 0.020 -RCF plan-2 H1 0.020 -RCF plan-2 H2 0.020 -RCF plan-2 H3 0.020 -RCF plan-2 O10 0.020 -RCF plan-3 C18 0.020 -RCF plan-3 C19 0.020 -RCF plan-3 O20 0.020 -RCF plan-3 O21 0.020 +RCF plan-1 C11 0.020 +RCF plan-1 C12 0.020 +RCF plan-1 C13 0.020 +RCF plan-1 C14 0.020 +RCF plan-1 C15 0.020 +RCF plan-1 C16 0.020 +RCF plan-1 H4 0.020 +RCF plan-1 H5 0.020 +RCF plan-1 H6 0.020 +RCF plan-1 H7 0.020 +RCF plan-1 O10 0.020 +RCF plan-1 O17 0.020 +RCF plan-2 C02 0.020 +RCF plan-2 C03 0.020 +RCF plan-2 C04 0.020 +RCF plan-2 C05 0.020 +RCF plan-2 C07 0.020 +RCF plan-2 C08 0.020 +RCF plan-2 C09 0.020 +RCF plan-2 F06 0.020 +RCF plan-2 H1 0.020 +RCF plan-2 H2 0.020 +RCF plan-2 H3 0.020 +RCF plan-2 O10 0.020 +RCF plan-3 C18 0.020 +RCF plan-3 C19 0.020 +RCF plan-3 O20 0.020 +RCF plan-3 O21 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RCF ring-1 C11 YES +RCF ring-1 C12 YES +RCF ring-1 C13 YES +RCF ring-1 C14 YES +RCF ring-1 C15 YES +RCF ring-1 C16 YES +RCF ring-2 C03 YES +RCF ring-2 C04 YES +RCF ring-2 C05 YES +RCF ring-2 C07 YES +RCF ring-2 C08 YES +RCF ring-2 C09 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -RCF SMILES ACDLabs 12.01 N#Cc1ccc(c(c1)F)Oc2ccc(OC(C)C(O)=O)cc2 -RCF InChI InChI 1.03 InChI=1S/C16H12FNO4/c1-10(16(19)20)21-12-3-5-13(6-4-12)22-15-7-2-11(9-18)8-14(15)17/h2-8,10H,1H3,(H,19,20)/t10-/m1/s1 -RCF InChIKey InChI 1.03 ROBSGBGTWRRYSK-SNVBAGLBSA-N -RCF SMILES_CANONICAL CACTVS 3.385 C[C@@H](Oc1ccc(Oc2ccc(cc2F)C#N)cc1)C(O)=O -RCF SMILES CACTVS 3.385 C[CH](Oc1ccc(Oc2ccc(cc2F)C#N)cc1)C(O)=O -RCF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@H](C(=O)O)Oc1ccc(cc1)Oc2ccc(cc2F)C#N -RCF SMILES "OpenEye OEToolkits" 2.0.7 CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cc2F)C#N +RCF SMILES ACDLabs 12.01 "N#Cc1ccc(c(c1)F)Oc2ccc(OC(C)C(O)=O)cc2" +RCF InChI InChI 1.03 "InChI=1S/C16H12FNO4/c1-10(16(19)20)21-12-3-5-13(6-4-12)22-15-7-2-11(9-18)8-14(15)17/h2-8,10H,1H3,(H,19,20)/t10-/m1/s1" +RCF InChIKey InChI 1.03 ROBSGBGTWRRYSK-SNVBAGLBSA-N +RCF SMILES_CANONICAL CACTVS 3.385 "C[C@@H](Oc1ccc(Oc2ccc(cc2F)C#N)cc1)C(O)=O" +RCF SMILES CACTVS 3.385 "C[CH](Oc1ccc(Oc2ccc(cc2F)C#N)cc1)C(O)=O" +RCF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](C(=O)O)Oc1ccc(cc1)Oc2ccc(cc2F)C#N" +RCF SMILES "OpenEye OEToolkits" 2.0.7 "CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cc2F)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RCF acedrg 243 "dictionary generator" -RCF acedrg_database 11 "data source" -RCF rdkit 2017.03.2 "Chemoinformatics tool" -RCF refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RCF acedrg 326 "dictionary generator" +RCF acedrg_database 12 "data source" +RCF rdkit 2023.03.3 "Chemoinformatics tool" +RCF servalcat 0.4.120 'optimization tool' diff --git a/r/RCH.cif b/r/RCH.cif index ae16aae44..6df224aa6 100644 --- a/r/RCH.cif +++ b/r/RCH.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,177 +7,256 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RCH RCH N-tert-butyl-2-[2-[6,6-dimethyl-8-(methylsulfonylamino)-11-oxidanylidene-naphtho[2,3-b][1]benzofuran-3-yl]ethynyl]-6-methyl-pyridine-4-carboxamide NON-POLYMER 72 41 . -# +RCH RCH "N-tert-butyl-2-[2-[6,6-dimethyl-8-(methylsulfonylamino)-11-oxidanylidene-naphtho[2,3-b][1]benzofuran-3-yl]ethynyl]-6-methyl-pyridine-4-carboxamide" NON-POLYMER 72 41 . + data_comp_RCH -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RCH C1 C CH3 0 -8.365 -24.960 7.082 -RCH C2 C CT 0 -9.276 -24.915 8.303 -RCH C3 C CH3 0 -9.774 -26.321 8.613 -RCH C4 C CH3 0 -10.448 -23.979 8.025 -RCH C6 C C 0 -8.935 -24.101 10.682 -RCH C8 C CR6 0 -8.002 -23.352 11.598 -RCH C12 C CR6 0 -6.285 -21.717 12.009 -RCH C15 C CSP 0 -7.166 -23.117 15.225 -RCH C16 C CSP 0 -7.228 -23.278 16.410 -RCH C17 C CR6 0 -7.361 -23.499 17.825 -RCH C18 C CR16 0 -6.584 -22.777 18.732 -RCH C19 C CR56 0 -6.750 -23.028 20.089 -RCH O20 O O2 0 -6.076 -22.418 21.135 -RCH C21 C CR56 0 -6.552 -22.967 22.303 -RCH C23 C CR56 0 -7.659 -23.967 20.566 -RCH C24 C CR16 0 -8.436 -24.687 19.651 -RCH C30 C CR16 0 -8.024 -24.827 26.825 -RCH C31 C CR6 0 -7.036 -23.864 27.137 -RCH C34 C CH3 0 -6.606 -26.055 29.607 -RCH C37 C CR16 0 -6.433 -23.158 26.084 -RCH C38 C CR66 0 -6.780 -23.387 24.747 -RCH C39 C CT 0 -6.064 -22.566 23.660 -RCH C40 C CH3 0 -4.542 -22.808 23.737 -RCH N5 N NH1 0 -8.480 -24.409 9.457 -RCH O7 O O 0 -10.079 -24.362 11.059 -RCH C9 C CR16 0 -8.029 -23.598 12.971 -RCH C10 C CR6 0 -7.171 -22.892 13.806 -RCH N11 N NRD6 0 -6.311 -21.963 13.333 -RCH C13 C CH3 0 -5.311 -20.678 11.535 -RCH C14 C CR16 0 -7.119 -22.385 11.120 -RCH C22 C CR56 0 -7.520 -23.918 21.999 -RCH C25 C CR16 0 -8.282 -24.449 18.295 -RCH C26 C CR6 0 -8.198 -24.662 23.067 -RCH O27 O O 0 -9.067 -25.484 22.823 -RCH C28 C CR66 0 -7.766 -24.355 24.463 -RCH C29 C CR16 0 -8.373 -25.063 25.528 -RCH N32 N NH1 0 -6.633 -23.575 28.485 -RCH S33 S S3 0 -7.048 -24.378 29.845 -RCH O35 O O 0 -6.242 -23.849 30.897 -RCH O36 O O 0 -8.467 -24.296 29.966 -RCH C41 C CH3 0 -6.346 -21.064 23.876 -RCH H1 H H 0 -7.965 -24.083 6.942 -RCH H2 H H 0 -8.883 -25.208 6.295 -RCH H3 H H 0 -7.661 -25.617 7.225 -RCH H4 H H 0 -9.043 -26.852 8.977 -RCH H5 H H 0 -10.099 -26.738 7.795 -RCH H6 H H 0 -10.497 -26.280 9.263 -RCH H7 H H 0 -10.142 -23.055 8.066 -RCH H8 H H 0 -11.146 -24.116 8.688 -RCH H9 H H 0 -10.808 -24.160 7.139 -RCH H10 H H 0 -5.964 -22.138 18.423 -RCH H11 H H 0 -9.058 -25.329 19.960 -RCH H12 H H 0 -8.442 -25.313 27.505 -RCH H13 H H 0 -7.409 -26.596 29.571 -RCH H14 H H 0 -6.050 -26.347 30.344 -RCH H15 H H 0 -6.117 -26.142 28.775 -RCH H16 H H 0 -5.774 -22.511 26.285 -RCH H17 H H 0 -4.366 -23.764 23.765 -RCH H18 H H 0 -4.182 -22.392 24.537 -RCH H19 H H 0 -4.109 -22.425 22.956 -RCH H20 H H 0 -7.620 -24.340 9.317 -RCH H21 H H 0 -8.625 -24.243 13.322 -RCH H22 H H 0 -4.890 -20.247 12.297 -RCH H23 H H 0 -5.779 -20.010 11.008 -RCH H24 H H 0 -4.629 -21.098 10.987 -RCH H25 H H 0 -7.080 -22.197 10.198 -RCH H26 H H 0 -8.808 -24.936 17.672 -RCH H27 H H 0 -9.032 -25.711 25.347 -RCH H28 H H 0 -6.110 -22.897 28.591 -RCH H29 H H 0 -7.302 -20.926 23.986 -RCH H30 H H 0 -6.035 -20.559 23.105 -RCH H31 H H 0 -5.881 -20.754 24.671 +RCH C1 C1 C CH3 0 -8.464 -24.385 6.904 +RCH C2 C2 C CT 0 -9.164 -24.860 8.189 +RCH C3 C3 C CH3 0 -9.078 -26.391 8.289 +RCH C4 C4 C CH3 0 -10.631 -24.399 8.170 +RCH C6 C5 C C 0 -8.688 -24.271 10.672 +RCH C8 C6 C CR6 0 -7.851 -23.399 11.589 +RCH C12 C7 C CR6 0 -6.220 -21.681 12.079 +RCH C15 C8 C CSP 0 -7.282 -23.014 15.253 +RCH C16 C9 C CSP 0 -7.356 -23.180 16.436 +RCH C17 C10 C CR6 0 -7.455 -23.409 17.842 +RCH C18 C11 C CR16 0 -6.676 -22.681 18.737 +RCH C19 C12 C CR56 0 -6.816 -22.951 20.083 +RCH O20 O1 O O 0 -6.135 -22.337 21.121 +RCH C21 C13 C CR56 0 -6.587 -22.917 22.298 +RCH C23 C14 C CR56 0 -7.697 -23.910 20.569 +RCH C24 C15 C CR16 0 -8.474 -24.635 19.666 +RCH C30 C16 C CR16 0 -7.998 -24.916 26.793 +RCH C31 C17 C CR6 0 -7.046 -23.963 27.153 +RCH C34 C18 C CH3 0 -6.498 -26.018 29.940 +RCH C37 C19 C CR16 0 -6.459 -23.220 26.131 +RCH C38 C20 C CR66 0 -6.780 -23.389 24.780 +RCH C39 C21 C CT 0 -6.111 -22.549 23.677 +RCH C40 C22 C CH3 0 -4.572 -22.746 23.666 +RCH N5 N1 N NH1 0 -8.388 -24.287 9.349 +RCH O7 O2 O O 0 -9.644 -24.904 11.133 +RCH C9 C23 C CR16 0 -7.955 -23.607 12.962 +RCH C10 C24 C CR6 0 -7.193 -22.833 13.828 +RCH N11 N2 N N20 0 -6.335 -21.885 13.401 +RCH C13 C25 C CH3 0 -5.257 -20.620 11.633 +RCH C14 C26 C CR16 0 -6.947 -22.423 11.165 +RCH C22 C27 C CR56 0 -7.536 -23.875 22.000 +RCH C25 C28 C CR16 0 -8.349 -24.383 18.319 +RCH C26 C29 C CR6 0 -8.176 -24.639 23.062 +RCH O27 O3 O O 0 -9.025 -25.478 22.802 +RCH C28 C30 C CR66 0 -7.747 -24.362 24.463 +RCH C29 C31 C CR16 0 -8.335 -25.108 25.492 +RCH N32 N3 N NH1 0 -6.654 -23.720 28.501 +RCH S33 S1 S S3 0 -7.118 -24.386 29.920 +RCH O35 O4 O O 0 -6.453 -23.650 30.944 +RCH O36 O5 O O 0 -8.542 -24.445 29.946 +RCH C41 C32 C CH3 0 -6.459 -21.046 23.850 +RCH H1 H1 H H 0 -8.924 -24.740 6.121 +RCH H2 H2 H H 0 -7.540 -24.693 6.897 +RCH H3 H3 H H 0 -8.473 -23.412 6.866 +RCH H4 H4 H H 0 -8.144 -26.666 8.316 +RCH H5 H5 H H 0 -9.512 -26.803 7.520 +RCH H6 H6 H H 0 -9.518 -26.692 9.104 +RCH H7 H7 H H 0 -11.093 -24.729 8.960 +RCH H8 H8 H H 0 -11.079 -24.740 7.374 +RCH H9 H9 H H 0 -10.669 -23.426 8.166 +RCH H10 H10 H H 0 -6.071 -22.024 18.424 +RCH H11 H11 H H 0 -9.077 -25.292 19.978 +RCH H12 H12 H H 0 -8.413 -25.436 27.455 +RCH H13 H13 H H 0 -5.533 -25.994 29.873 +RCH H14 H14 H H 0 -6.863 -26.508 29.191 +RCH H15 H15 H H 0 -6.755 -26.448 30.767 +RCH H16 H16 H H 0 -5.816 -22.574 26.364 +RCH H17 H17 H H 0 -4.178 -22.254 22.927 +RCH H18 H18 H H 0 -4.369 -23.689 23.565 +RCH H19 H19 H H 0 -4.190 -22.426 24.499 +RCH H20 H20 H H 0 -7.605 -23.988 9.125 +RCH H21 H21 H H 0 -8.541 -24.260 13.299 +RCH H22 H22 H H 0 -5.146 -19.963 12.337 +RCH H23 H23 H H 0 -5.598 -20.179 10.840 +RCH H24 H24 H H 0 -4.399 -21.024 11.433 +RCH H25 H25 H H 0 -6.844 -22.246 10.253 +RCH H26 H26 H H 0 -8.871 -24.870 17.705 +RCH H27 H27 H H 0 -8.982 -25.761 25.289 +RCH H28 H28 H H 0 -6.061 -23.114 28.627 +RCH H29 H29 H H 0 -6.090 -20.714 24.683 +RCH H30 H30 H H 0 -7.423 -20.939 23.864 +RCH H31 H31 H H 0 -6.092 -20.533 23.112 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RCH C1 C(CCCN)(H)3 +RCH C2 C(CH3)3(NCH) +RCH C3 C(CCCN)(H)3 +RCH C4 C(CCCN)(H)3 +RCH C6 C(C[6a]C[6a]2)(NCH)(O) +RCH C8 C[6a](C[6a]C[6a]H)2(CNO){1|C<2>,1|C<4>,1|N<2>} +RCH C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CH3){1|C<2>,2|C<3>} +RCH C15 C(C[6a]C[6a]N[6a])(CC[6a]) +RCH C16 C(C[6a]C[6a]2)(CC[6a]) +RCH C17 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC){1|C<3>,1|H<1>,1|O<2>} +RCH C18 C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]C)(H){1|H<1>,3|C<3>} +RCH C19 C[5a,6a](C[5a,6a]C[5a,6]C[6a])(O[5a]C[5a,6])(C[6a]C[6a]H){1|C<2>,1|C<4>,1|H<1>,2|C<3>} +RCH O20 O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){1|H<1>,2|C<4>,4|C<3>} +RCH C21 C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6,6a]CC)(O[5a]C[5a,6a]){1|O<1>,4|C<3>} +RCH C23 C[5a,6a](C[5a,6]C[5a,6]C[6])(C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H){1|C<4>,1|O<1>,2|C<3>,2|H<1>} +RCH C24 C[6a](C[5a,6a]C[5a,6a]C[5a,6])(C[6a]C[6a]H)(H){1|C<2>,1|O<2>,3|C<3>} +RCH C30 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +RCH C31 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(NHS){1|C<3>,1|C<4>,1|H<1>} +RCH C34 C(SNOO)(H)3 +RCH C37 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]N)(H){1|H<1>,2|C<4>,3|C<3>} +RCH C38 C[6,6a](C[6,6a]C[6a]C[6])(C[6]C[5a,6]CC)(C[6a]C[6a]H){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>} +RCH C39 C[6](C[5a,6]C[5a,6]O[5a])(C[6,6a]C[6,6a]C[6a])(CH3)2{1|H<1>,5|C<3>} +RCH C40 C(C[6]C[5a,6]C[6,6a]C)(H)3 +RCH N5 N(CC[6a]O)(CC3)(H) +RCH O7 O(CC[6a]N) +RCH C9 C[6a](C[6a]C[6a]C)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +RCH C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC){1|C<4>,2|C<3>} +RCH N11 N[6a](C[6a]C[6a]C)2{1|C<3>,2|H<1>} +RCH C13 C(C[6a]C[6a]N[6a])(H)3 +RCH C14 C[6a](C[6a]C[6a]C)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +RCH C22 C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]O[5a]C[6])(C[6]C[6,6a]O){1|H<1>,2|C<4>,4|C<3>} +RCH C25 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +RCH C26 C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6,6a]C[6,6a]C[6a])(O){1|C<4>,1|H<1>,1|O<2>,4|C<3>} +RCH O27 O(C[6]C[5a,6]C[6,6a]) +RCH C28 C[6,6a](C[6,6a]C[6a]C[6])(C[6]C[5a,6]O)(C[6a]C[6a]H){2|C<4>,2|H<1>,3|C<3>} +RCH C29 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>} +RCH N32 N(C[6a]C[6a]2)(SCOO)(H) +RCH S33 S(NC[6a]H)(CH3)(O)2 +RCH O35 O(SCNO) +RCH O36 O(SCNO) +RCH C41 C(C[6]C[5a,6]C[6,6a]C)(H)3 +RCH H1 H(CCHH) +RCH H2 H(CCHH) +RCH H3 H(CCHH) +RCH H4 H(CCHH) +RCH H5 H(CCHH) +RCH H6 H(CCHH) +RCH H7 H(CCHH) +RCH H8 H(CCHH) +RCH H9 H(CCHH) +RCH H10 H(C[6a]C[5a,6a]C[6a]) +RCH H11 H(C[6a]C[5a,6a]C[6a]) +RCH H12 H(C[6a]C[6a]2) +RCH H13 H(CHHS) +RCH H14 H(CHHS) +RCH H15 H(CHHS) +RCH H16 H(C[6a]C[6,6a]C[6a]) +RCH H17 H(CC[6]HH) +RCH H18 H(CC[6]HH) +RCH H19 H(CC[6]HH) +RCH H20 H(NCC) +RCH H21 H(C[6a]C[6a]2) +RCH H22 H(CC[6a]HH) +RCH H23 H(CC[6a]HH) +RCH H24 H(CC[6a]HH) +RCH H25 H(C[6a]C[6a]2) +RCH H26 H(C[6a]C[6a]2) +RCH H27 H(C[6a]C[6,6a]C[6a]) +RCH H28 H(NC[6a]S) +RCH H29 H(CC[6]HH) +RCH H30 H(CC[6]HH) +RCH H31 H(CC[6]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RCH C1 C2 SINGLE n 1.522 0.0113 1.522 0.0113 -RCH C2 C4 SINGLE n 1.522 0.0113 1.522 0.0113 -RCH C2 C3 SINGLE n 1.522 0.0113 1.522 0.0113 -RCH C2 N5 SINGLE n 1.483 0.0102 1.483 0.0102 -RCH C6 N5 SINGLE n 1.332 0.0109 1.332 0.0109 -RCH C6 O7 DOUBLE n 1.230 0.0114 1.230 0.0114 -RCH C6 C8 SINGLE n 1.502 0.0100 1.502 0.0100 -RCH C8 C14 DOUBLE y 1.389 0.0100 1.389 0.0100 -RCH C12 C14 SINGLE y 1.387 0.0100 1.387 0.0100 -RCH C12 C13 SINGLE n 1.500 0.0105 1.500 0.0105 -RCH C8 C9 SINGLE y 1.390 0.0104 1.390 0.0104 -RCH C12 N11 DOUBLE y 1.342 0.0100 1.342 0.0100 -RCH C9 C10 DOUBLE y 1.386 0.0100 1.386 0.0100 -RCH C10 N11 SINGLE y 1.343 0.0145 1.343 0.0145 -RCH C15 C10 SINGLE n 1.436 0.0100 1.436 0.0100 -RCH C15 C16 TRIPLE n 1.197 0.0100 1.197 0.0100 -RCH C16 C17 SINGLE n 1.437 0.0100 1.437 0.0100 -RCH C17 C25 SINGLE y 1.399 0.0124 1.399 0.0124 -RCH C17 C18 DOUBLE y 1.392 0.0107 1.392 0.0107 -RCH C24 C25 DOUBLE y 1.378 0.0116 1.378 0.0116 -RCH C18 C19 SINGLE y 1.386 0.0146 1.386 0.0146 -RCH C23 C24 SINGLE y 1.392 0.0123 1.392 0.0123 -RCH C19 C23 DOUBLE y 1.391 0.0100 1.391 0.0100 -RCH C19 O20 SINGLE y 1.385 0.0100 1.385 0.0100 -RCH C23 C22 SINGLE y 1.442 0.0100 1.442 0.0100 -RCH O20 C21 SINGLE y 1.372 0.0100 1.372 0.0100 -RCH C21 C22 DOUBLE y 1.387 0.0200 1.387 0.0200 -RCH C22 C26 SINGLE n 1.468 0.0100 1.468 0.0100 -RCH C21 C39 SINGLE n 1.491 0.0141 1.491 0.0141 -RCH C39 C40 SINGLE n 1.541 0.0101 1.541 0.0101 -RCH C26 O27 DOUBLE n 1.220 0.0100 1.220 0.0100 -RCH C26 C28 SINGLE n 1.480 0.0138 1.480 0.0138 -RCH C39 C41 SINGLE n 1.541 0.0101 1.541 0.0101 -RCH C38 C39 SINGLE n 1.529 0.0100 1.529 0.0100 -RCH C38 C28 DOUBLE y 1.399 0.0100 1.399 0.0100 -RCH C28 C29 SINGLE y 1.404 0.0133 1.404 0.0133 -RCH C37 C38 SINGLE y 1.392 0.0100 1.392 0.0100 -RCH C30 C29 DOUBLE y 1.361 0.0124 1.361 0.0124 -RCH C31 C37 DOUBLE y 1.399 0.0111 1.399 0.0111 -RCH C30 C31 SINGLE y 1.403 0.0173 1.403 0.0173 -RCH C31 N32 SINGLE n 1.422 0.0171 1.422 0.0171 -RCH N32 S33 SINGLE n 1.629 0.0128 1.629 0.0128 -RCH C34 S33 SINGLE n 1.750 0.0100 1.750 0.0100 -RCH S33 O36 DOUBLE n 1.427 0.0100 1.427 0.0100 -RCH S33 O35 DOUBLE n 1.427 0.0100 1.427 0.0100 -RCH C1 H1 SINGLE n 1.089 0.0100 0.974 0.0147 -RCH C1 H2 SINGLE n 1.089 0.0100 0.974 0.0147 -RCH C1 H3 SINGLE n 1.089 0.0100 0.974 0.0147 -RCH C3 H4 SINGLE n 1.089 0.0100 0.974 0.0147 -RCH C3 H5 SINGLE n 1.089 0.0100 0.974 0.0147 -RCH C3 H6 SINGLE n 1.089 0.0100 0.974 0.0147 -RCH C4 H7 SINGLE n 1.089 0.0100 0.974 0.0147 -RCH C4 H8 SINGLE n 1.089 0.0100 0.974 0.0147 -RCH C4 H9 SINGLE n 1.089 0.0100 0.974 0.0147 -RCH C18 H10 SINGLE n 1.082 0.0130 0.943 0.0169 -RCH C24 H11 SINGLE n 1.082 0.0130 0.946 0.0118 -RCH C30 H12 SINGLE n 1.082 0.0130 0.936 0.0146 -RCH C34 H13 SINGLE n 1.089 0.0100 0.969 0.0154 -RCH C34 H14 SINGLE n 1.089 0.0100 0.969 0.0154 -RCH C34 H15 SINGLE n 1.089 0.0100 0.969 0.0154 -RCH C37 H16 SINGLE n 1.082 0.0130 0.945 0.0200 -RCH C40 H17 SINGLE n 1.089 0.0100 0.972 0.0163 -RCH C40 H18 SINGLE n 1.089 0.0100 0.972 0.0163 -RCH C40 H19 SINGLE n 1.089 0.0100 0.972 0.0163 -RCH N5 H20 SINGLE n 1.016 0.0100 0.873 0.0200 -RCH C9 H21 SINGLE n 1.082 0.0130 0.946 0.0152 -RCH C13 H22 SINGLE n 1.089 0.0100 0.971 0.0138 -RCH C13 H23 SINGLE n 1.089 0.0100 0.971 0.0138 -RCH C13 H24 SINGLE n 1.089 0.0100 0.971 0.0138 -RCH C14 H25 SINGLE n 1.082 0.0130 0.942 0.0177 -RCH C25 H26 SINGLE n 1.082 0.0130 0.950 0.0200 -RCH C29 H27 SINGLE n 1.082 0.0130 0.943 0.0185 -RCH N32 H28 SINGLE n 1.016 0.0100 0.863 0.0132 -RCH C41 H29 SINGLE n 1.089 0.0100 0.972 0.0163 -RCH C41 H30 SINGLE n 1.089 0.0100 0.972 0.0163 -RCH C41 H31 SINGLE n 1.089 0.0100 0.972 0.0163 +RCH C1 C2 SINGLE n 1.521 0.0129 1.521 0.0129 +RCH C2 C4 SINGLE n 1.521 0.0129 1.521 0.0129 +RCH C2 C3 SINGLE n 1.521 0.0129 1.521 0.0129 +RCH C2 N5 SINGLE n 1.478 0.0150 1.478 0.0150 +RCH C6 N5 SINGLE n 1.342 0.0100 1.342 0.0100 +RCH C6 O7 DOUBLE n 1.230 0.0143 1.230 0.0143 +RCH C6 C8 SINGLE n 1.501 0.0108 1.501 0.0108 +RCH C8 C14 DOUBLE y 1.390 0.0102 1.390 0.0102 +RCH C12 C14 SINGLE y 1.378 0.0139 1.378 0.0139 +RCH C12 C13 SINGLE n 1.499 0.0100 1.499 0.0100 +RCH C8 C9 SINGLE y 1.389 0.0108 1.389 0.0108 +RCH C12 N11 DOUBLE y 1.342 0.0100 1.342 0.0100 +RCH C9 C10 DOUBLE y 1.391 0.0111 1.391 0.0111 +RCH C10 N11 SINGLE y 1.350 0.0100 1.350 0.0100 +RCH C15 C10 SINGLE n 1.439 0.0100 1.439 0.0100 +RCH C15 C16 TRIPLE n 1.196 0.0100 1.196 0.0100 +RCH C16 C17 SINGLE n 1.428 0.0107 1.428 0.0107 +RCH C17 C25 SINGLE y 1.405 0.0100 1.405 0.0100 +RCH C17 C18 DOUBLE y 1.393 0.0100 1.393 0.0100 +RCH C24 C25 DOUBLE y 1.375 0.0100 1.375 0.0100 +RCH C18 C19 SINGLE y 1.381 0.0120 1.381 0.0120 +RCH C23 C24 SINGLE y 1.393 0.0112 1.393 0.0112 +RCH C19 C23 DOUBLE y 1.392 0.0100 1.392 0.0100 +RCH C19 O20 SINGLE y 1.384 0.0100 1.384 0.0100 +RCH C23 C22 SINGLE y 1.441 0.0100 1.441 0.0100 +RCH O20 C21 SINGLE y 1.383 0.0102 1.383 0.0102 +RCH C21 C22 DOUBLE y 1.388 0.0200 1.388 0.0200 +RCH C22 C26 SINGLE n 1.457 0.0149 1.457 0.0149 +RCH C21 C39 SINGLE n 1.496 0.0127 1.496 0.0127 +RCH C39 C40 SINGLE n 1.539 0.0126 1.539 0.0126 +RCH C26 O27 DOUBLE n 1.220 0.0100 1.220 0.0100 +RCH C26 C28 SINGLE n 1.483 0.0100 1.483 0.0100 +RCH C39 C41 SINGLE n 1.539 0.0126 1.539 0.0126 +RCH C38 C39 SINGLE n 1.525 0.0100 1.525 0.0100 +RCH C38 C28 DOUBLE y 1.400 0.0100 1.400 0.0100 +RCH C28 C29 SINGLE y 1.397 0.0100 1.397 0.0100 +RCH C37 C38 SINGLE y 1.391 0.0100 1.391 0.0100 +RCH C30 C29 DOUBLE y 1.359 0.0101 1.359 0.0101 +RCH C31 C37 DOUBLE y 1.391 0.0112 1.391 0.0112 +RCH C30 C31 SINGLE y 1.394 0.0102 1.394 0.0102 +RCH C31 N32 SINGLE n 1.415 0.0122 1.415 0.0122 +RCH N32 S33 SINGLE n 1.631 0.0100 1.631 0.0100 +RCH C34 S33 SINGLE n 1.744 0.0200 1.744 0.0200 +RCH S33 O36 DOUBLE n 1.425 0.0100 1.425 0.0100 +RCH S33 O35 DOUBLE n 1.425 0.0100 1.425 0.0100 +RCH C1 H1 SINGLE n 1.092 0.0100 0.972 0.0176 +RCH C1 H2 SINGLE n 1.092 0.0100 0.972 0.0176 +RCH C1 H3 SINGLE n 1.092 0.0100 0.972 0.0176 +RCH C3 H4 SINGLE n 1.092 0.0100 0.972 0.0176 +RCH C3 H5 SINGLE n 1.092 0.0100 0.972 0.0176 +RCH C3 H6 SINGLE n 1.092 0.0100 0.972 0.0176 +RCH C4 H7 SINGLE n 1.092 0.0100 0.972 0.0176 +RCH C4 H8 SINGLE n 1.092 0.0100 0.972 0.0176 +RCH C4 H9 SINGLE n 1.092 0.0100 0.972 0.0176 +RCH C18 H10 SINGLE n 1.085 0.0150 0.946 0.0196 +RCH C24 H11 SINGLE n 1.085 0.0150 0.945 0.0148 +RCH C30 H12 SINGLE n 1.085 0.0150 0.940 0.0176 +RCH C34 H13 SINGLE n 1.092 0.0100 0.967 0.0162 +RCH C34 H14 SINGLE n 1.092 0.0100 0.967 0.0162 +RCH C34 H15 SINGLE n 1.092 0.0100 0.967 0.0162 +RCH C37 H16 SINGLE n 1.085 0.0150 0.941 0.0121 +RCH C40 H17 SINGLE n 1.092 0.0100 0.970 0.0148 +RCH C40 H18 SINGLE n 1.092 0.0100 0.970 0.0148 +RCH C40 H19 SINGLE n 1.092 0.0100 0.970 0.0148 +RCH N5 H20 SINGLE n 1.013 0.0120 0.872 0.0200 +RCH C9 H21 SINGLE n 1.085 0.0150 0.941 0.0200 +RCH C13 H22 SINGLE n 1.092 0.0100 0.969 0.0191 +RCH C13 H23 SINGLE n 1.092 0.0100 0.969 0.0191 +RCH C13 H24 SINGLE n 1.092 0.0100 0.969 0.0191 +RCH C14 H25 SINGLE n 1.085 0.0150 0.936 0.0114 +RCH C25 H26 SINGLE n 1.085 0.0150 0.942 0.0184 +RCH C29 H27 SINGLE n 1.085 0.0150 0.942 0.0180 +RCH N32 H28 SINGLE n 1.013 0.0120 0.855 0.0200 +RCH C41 H29 SINGLE n 1.092 0.0100 0.970 0.0148 +RCH C41 H30 SINGLE n 1.092 0.0100 0.970 0.0148 +RCH C41 H31 SINGLE n 1.092 0.0100 0.970 0.0148 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -186,139 +264,140 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RCH C2 C1 H1 109.538 1.50 -RCH C2 C1 H2 109.538 1.50 -RCH C2 C1 H3 109.538 1.50 -RCH H1 C1 H2 109.412 1.50 -RCH H1 C1 H3 109.412 1.50 -RCH H2 C1 H3 109.412 1.50 -RCH C1 C2 C4 110.075 1.50 -RCH C1 C2 C3 110.075 1.50 -RCH C1 C2 N5 108.498 1.82 -RCH C4 C2 C3 110.075 1.50 -RCH C4 C2 N5 108.498 1.82 -RCH C3 C2 N5 108.498 1.82 -RCH C2 C3 H4 109.538 1.50 -RCH C2 C3 H5 109.538 1.50 -RCH C2 C3 H6 109.538 1.50 -RCH H4 C3 H5 109.412 1.50 -RCH H4 C3 H6 109.412 1.50 -RCH H5 C3 H6 109.412 1.50 -RCH C2 C4 H7 109.538 1.50 -RCH C2 C4 H8 109.538 1.50 -RCH C2 C4 H9 109.538 1.50 -RCH H7 C4 H8 109.412 1.50 -RCH H7 C4 H9 109.412 1.50 -RCH H8 C4 H9 109.412 1.50 -RCH N5 C6 O7 122.370 1.50 -RCH N5 C6 C8 116.640 1.50 -RCH O7 C6 C8 120.990 1.50 -RCH C6 C8 C14 120.613 2.89 -RCH C6 C8 C9 120.613 2.89 -RCH C14 C8 C9 118.775 1.50 -RCH C14 C12 C13 121.575 1.50 -RCH C14 C12 N11 122.012 1.50 -RCH C13 C12 N11 116.413 1.50 -RCH C10 C15 C16 177.197 1.64 -RCH C15 C16 C17 180.000 3.00 -RCH C16 C17 C25 119.616 1.50 -RCH C16 C17 C18 120.139 1.50 -RCH C25 C17 C18 120.245 1.50 -RCH C17 C18 C19 119.192 1.50 -RCH C17 C18 H10 119.841 1.50 -RCH C19 C18 H10 120.966 1.50 -RCH C18 C19 C23 122.809 1.50 -RCH C18 C19 O20 126.005 1.50 -RCH C23 C19 O20 111.187 1.50 -RCH C19 O20 C21 106.473 1.50 -RCH O20 C21 C22 108.874 1.50 -RCH O20 C21 C39 124.077 1.50 -RCH C22 C21 C39 127.049 2.35 -RCH C24 C23 C19 118.528 1.50 -RCH C24 C23 C22 135.820 1.50 -RCH C19 C23 C22 105.652 1.50 -RCH C25 C24 C23 118.515 1.50 -RCH C25 C24 H11 120.993 1.50 -RCH C23 C24 H11 120.492 1.50 -RCH C29 C30 C31 120.098 1.50 -RCH C29 C30 H12 119.804 1.50 -RCH C31 C30 H12 120.098 1.50 -RCH C37 C31 C30 119.468 2.37 -RCH C37 C31 N32 120.530 2.08 -RCH C30 C31 N32 120.002 2.41 -RCH S33 C34 H13 109.254 1.50 -RCH S33 C34 H14 109.254 1.50 -RCH S33 C34 H15 109.254 1.50 -RCH H13 C34 H14 109.614 1.50 -RCH H13 C34 H15 109.614 1.50 -RCH H14 C34 H15 109.614 1.50 -RCH C38 C37 C31 120.793 1.50 -RCH C38 C37 H16 119.373 1.50 -RCH C31 C37 H16 119.834 1.50 -RCH C39 C38 C28 119.651 2.11 -RCH C39 C38 C37 121.083 2.41 -RCH C28 C38 C37 119.266 1.50 -RCH C21 C39 C40 111.002 2.24 -RCH C21 C39 C41 111.002 2.24 -RCH C21 C39 C38 107.689 1.50 -RCH C40 C39 C41 109.375 1.50 -RCH C40 C39 C38 109.678 1.79 -RCH C41 C39 C38 109.678 1.79 -RCH C39 C40 H17 109.520 1.50 -RCH C39 C40 H18 109.520 1.50 -RCH C39 C40 H19 109.520 1.50 -RCH H17 C40 H18 109.362 1.50 -RCH H17 C40 H19 109.362 1.50 -RCH H18 C40 H19 109.362 1.50 -RCH C2 N5 C6 125.279 1.50 -RCH C2 N5 H20 116.504 1.50 -RCH C6 N5 H20 118.217 1.57 -RCH C8 C9 C10 119.270 1.50 -RCH C8 C9 H21 119.856 1.50 -RCH C10 C9 H21 120.875 1.50 -RCH C9 C10 N11 121.934 1.50 -RCH C9 C10 C15 121.101 1.50 -RCH N11 C10 C15 116.966 1.50 -RCH C12 N11 C10 118.274 1.50 -RCH C12 C13 H22 109.592 1.50 -RCH C12 C13 H23 109.592 1.50 -RCH C12 C13 H24 109.592 1.50 -RCH H22 C13 H23 109.339 1.66 -RCH H22 C13 H24 109.339 1.66 -RCH H23 C13 H24 109.339 1.66 -RCH C8 C14 C12 119.736 1.50 -RCH C8 C14 H25 119.924 1.50 -RCH C12 C14 H25 120.340 1.50 -RCH C23 C22 C21 107.814 1.50 -RCH C23 C22 C26 132.379 3.00 -RCH C21 C22 C26 119.807 1.50 -RCH C17 C25 C24 120.712 1.50 -RCH C17 C25 H26 119.562 1.50 -RCH C24 C25 H26 119.726 1.50 -RCH C22 C26 O27 123.405 1.82 -RCH C22 C26 C28 114.765 1.50 -RCH O27 C26 C28 121.830 1.50 -RCH C26 C28 C38 120.471 1.50 -RCH C26 C28 C29 119.573 1.50 -RCH C38 C28 C29 119.955 1.50 -RCH C28 C29 C30 120.420 1.50 -RCH C28 C29 H27 120.126 1.50 -RCH C30 C29 H27 119.454 1.50 -RCH C31 N32 S33 124.452 3.00 -RCH C31 N32 H28 117.774 1.56 -RCH S33 N32 H28 117.756 1.59 -RCH N32 S33 C34 106.714 1.50 -RCH N32 S33 O36 106.966 1.72 -RCH N32 S33 O35 106.966 1.72 -RCH C34 S33 O36 108.412 1.50 -RCH C34 S33 O35 108.412 1.50 -RCH O36 S33 O35 118.713 1.50 -RCH C39 C41 H29 109.520 1.50 -RCH C39 C41 H30 109.520 1.50 -RCH C39 C41 H31 109.520 1.50 -RCH H29 C41 H30 109.362 1.50 -RCH H29 C41 H31 109.362 1.50 -RCH H30 C41 H31 109.362 1.50 +RCH C2 C1 H1 109.567 1.50 +RCH C2 C1 H2 109.567 1.50 +RCH C2 C1 H3 109.567 1.50 +RCH H1 C1 H2 109.381 1.55 +RCH H1 C1 H3 109.381 1.55 +RCH H2 C1 H3 109.381 1.55 +RCH C1 C2 C4 110.154 1.50 +RCH C1 C2 C3 110.154 1.50 +RCH C1 C2 N5 108.741 3.00 +RCH C4 C2 C3 110.154 1.50 +RCH C4 C2 N5 108.741 3.00 +RCH C3 C2 N5 108.741 3.00 +RCH C2 C3 H4 109.567 1.50 +RCH C2 C3 H5 109.567 1.50 +RCH C2 C3 H6 109.567 1.50 +RCH H4 C3 H5 109.381 1.55 +RCH H4 C3 H6 109.381 1.55 +RCH H5 C3 H6 109.381 1.55 +RCH C2 C4 H7 109.567 1.50 +RCH C2 C4 H8 109.567 1.50 +RCH C2 C4 H9 109.567 1.50 +RCH H7 C4 H8 109.381 1.55 +RCH H7 C4 H9 109.381 1.55 +RCH H8 C4 H9 109.381 1.55 +RCH N5 C6 O7 122.748 2.95 +RCH N5 C6 C8 116.287 1.50 +RCH O7 C6 C8 120.965 1.50 +RCH C6 C8 C14 120.532 3.00 +RCH C6 C8 C9 120.532 3.00 +RCH C14 C8 C9 118.936 1.50 +RCH C14 C12 C13 121.780 1.50 +RCH C14 C12 N11 120.632 1.50 +RCH C13 C12 N11 117.588 1.50 +RCH C10 C15 C16 180.000 3.00 +RCH C15 C16 C17 180.000 3.00 +RCH C16 C17 C25 119.423 1.50 +RCH C16 C17 C18 120.322 1.50 +RCH C25 C17 C18 120.255 1.50 +RCH C17 C18 C19 118.815 2.32 +RCH C17 C18 H10 120.075 1.50 +RCH C19 C18 H10 121.110 1.50 +RCH C18 C19 C23 123.015 1.50 +RCH C18 C19 O20 126.103 1.50 +RCH C23 C19 O20 110.882 1.50 +RCH C19 O20 C21 106.298 1.50 +RCH O20 C21 C22 109.491 1.57 +RCH O20 C21 C39 123.770 1.77 +RCH C22 C21 C39 126.739 3.00 +RCH C24 C23 C19 118.611 1.50 +RCH C24 C23 C22 135.883 1.56 +RCH C19 C23 C22 105.506 1.50 +RCH C25 C24 C23 118.570 1.50 +RCH C25 C24 H11 120.889 1.50 +RCH C23 C24 H11 120.541 1.50 +RCH C29 C30 C31 120.313 1.50 +RCH C29 C30 H12 119.694 1.50 +RCH C31 C30 H12 119.993 1.50 +RCH C37 C31 C30 119.071 3.00 +RCH C37 C31 N32 120.763 3.00 +RCH C30 C31 N32 120.166 3.00 +RCH S33 C34 H13 109.285 1.50 +RCH S33 C34 H14 109.285 1.50 +RCH S33 C34 H15 109.285 1.50 +RCH H13 C34 H14 109.622 1.50 +RCH H13 C34 H15 109.622 1.50 +RCH H14 C34 H15 109.622 1.50 +RCH C38 C37 C31 121.062 2.88 +RCH C38 C37 H16 119.258 1.50 +RCH C31 C37 H16 119.679 1.50 +RCH C39 C38 C28 119.756 3.00 +RCH C39 C38 C37 121.080 3.00 +RCH C28 C38 C37 119.164 1.50 +RCH C21 C39 C40 110.911 3.00 +RCH C21 C39 C41 110.911 3.00 +RCH C21 C39 C38 109.870 3.00 +RCH C40 C39 C41 109.260 1.54 +RCH C40 C39 C38 109.544 3.00 +RCH C41 C39 C38 109.544 3.00 +RCH C39 C40 H17 109.507 1.50 +RCH C39 C40 H18 109.507 1.50 +RCH C39 C40 H19 109.507 1.50 +RCH H17 C40 H18 109.357 1.77 +RCH H17 C40 H19 109.357 1.77 +RCH H18 C40 H19 109.357 1.77 +RCH C2 N5 C6 126.111 1.50 +RCH C2 N5 H20 115.985 2.98 +RCH C6 N5 H20 117.904 2.79 +RCH C8 C9 C10 119.562 1.50 +RCH C8 C9 H21 119.742 1.50 +RCH C10 C9 H21 120.696 1.50 +RCH C9 C10 N11 123.181 1.50 +RCH C9 C10 C15 120.739 1.50 +RCH N11 C10 C15 116.080 1.50 +RCH C12 N11 C10 117.876 1.50 +RCH C12 C13 H22 109.559 1.50 +RCH C12 C13 H23 109.559 1.50 +RCH C12 C13 H24 109.559 1.50 +RCH H22 C13 H23 109.327 3.00 +RCH H22 C13 H24 109.327 3.00 +RCH H23 C13 H24 109.327 3.00 +RCH C8 C14 C12 119.813 1.50 +RCH C8 C14 H25 120.112 1.50 +RCH C12 C14 H25 120.074 1.50 +RCH C23 C22 C21 107.823 3.00 +RCH C23 C22 C26 131.941 3.00 +RCH C21 C22 C26 120.236 1.50 +RCH C17 C25 C24 120.733 1.50 +RCH C17 C25 H26 119.555 1.50 +RCH C24 C25 H26 119.712 1.50 +RCH C22 C26 O27 122.378 1.50 +RCH C22 C26 C28 116.132 1.50 +RCH O27 C26 C28 121.491 1.50 +RCH C26 C28 C38 121.360 1.50 +RCH C26 C28 C29 118.770 1.50 +RCH C38 C28 C29 119.870 1.50 +RCH C28 C29 C30 120.519 1.50 +RCH C28 C29 H27 120.127 1.50 +RCH C30 C29 H27 119.354 1.50 +RCH C31 N32 S33 126.754 3.00 +RCH C31 N32 H28 118.240 3.00 +RCH S33 N32 H28 115.005 3.00 +RCH N32 S33 C34 106.549 1.50 +RCH N32 S33 O36 106.965 3.00 +RCH N32 S33 O35 106.965 3.00 +RCH C34 S33 O36 108.425 1.50 +RCH C34 S33 O35 108.425 1.50 +RCH O36 S33 O35 118.814 1.50 +RCH C39 C41 H29 109.507 1.50 +RCH C39 C41 H30 109.507 1.50 +RCH C39 C41 H31 109.507 1.50 +RCH H29 C41 H30 109.357 1.77 +RCH H29 C41 H31 109.357 1.77 +RCH H30 C41 H31 109.357 1.77 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -329,47 +408,45 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RCH sp3_sp3_2 H1 C1 C2 C4 -60.000 10.0 3 -RCH const_33 C17 C18 C19 C23 0.000 10.0 2 -RCH const_76 C18 C19 O20 C21 180.000 10.0 2 -RCH const_29 C18 C19 C23 C24 0.000 10.0 2 -RCH const_45 C22 C21 O20 C19 0.000 10.0 2 -RCH sp2_sp3_24 O20 C21 C39 C40 60.000 10.0 6 -RCH const_41 O20 C21 C22 C23 0.000 10.0 2 -RCH const_25 C19 C23 C24 C25 0.000 10.0 2 -RCH const_38 C21 C22 C23 C24 180.000 10.0 2 -RCH const_21 C23 C24 C25 C17 0.000 10.0 2 -RCH const_78 C29 C30 C31 N32 180.000 10.0 2 -RCH const_51 C28 C29 C30 C31 0.000 10.0 2 -RCH const_65 N32 C31 C37 C38 180.000 10.0 2 -RCH sp2_sp2_17 C37 C31 N32 S33 180.000 5.0 2 -RCH sp3_sp3_48 H13 C34 S33 N32 60.000 10.0 3 -RCH const_60 C31 C37 C38 C39 180.000 10.0 2 -RCH sp3_sp3_22 C1 C2 C3 H4 60.000 10.0 3 -RCH sp2_sp3_8 C6 N5 C2 C1 120.000 10.0 6 -RCH sp3_sp3_10 C1 C2 C4 H7 180.000 10.0 3 -RCH sp2_sp3_2 C28 C38 C39 C40 120.000 10.0 6 -RCH const_47 C26 C28 C38 C39 0.000 10.0 2 -RCH sp3_sp3_34 C41 C39 C40 H17 -60.000 10.0 3 -RCH sp3_sp3_43 C40 C39 C41 H29 -60.000 10.0 3 -RCH const_15 C15 C10 C9 C8 180.000 10.0 2 -RCH const_12 C15 C10 N11 C12 180.000 10.0 2 -RCH sp2_sp2_4 C23 C22 C26 O27 0.000 5.0 2 -RCH sp2_sp2_7 O27 C26 C28 C38 180.000 5.0 2 -RCH const_57 C26 C28 C29 C30 180.000 10.0 2 -RCH sp2_sp3_27 C31 N32 S33 C34 -120.000 10.0 6 -RCH sp2_sp2_11 O7 C6 N5 C2 0.000 5.0 2 -RCH sp2_sp2_13 N5 C6 C8 C14 180.000 5.0 2 -RCH const_69 C6 C8 C9 C10 180.000 10.0 2 -RCH const_sp2_sp2_2 C12 C14 C8 C6 180.000 5.0 2 -RCH const_10 C13 C12 N11 C10 180.000 10.0 2 -RCH sp2_sp3_13 C14 C12 C13 H22 150.000 10.0 6 -RCH const_sp2_sp2_7 C13 C12 C14 C8 180.000 5.0 2 -RCH other_tor_1 C16 C15 C10 C9 90.000 10.0 1 -RCH other_tor_3 C10 C15 C16 C17 180.000 10.0 1 -RCH other_tor_4 C15 C16 C17 C25 90.000 10.0 1 -RCH const_73 C16 C17 C18 C19 180.000 10.0 2 -RCH const_19 C16 C17 C25 C24 180.000 10.0 2 +RCH sp3_sp3_1 H1 C1 C2 C4 -60.000 10.0 3 +RCH const_0 C17 C18 C19 C23 0.000 0.0 1 +RCH const_1 C18 C19 O20 C21 180.000 0.0 1 +RCH const_2 C18 C19 C23 C24 0.000 0.0 1 +RCH const_3 C22 C21 O20 C19 0.000 0.0 1 +RCH sp2_sp3_1 O20 C21 C39 C40 60.000 20.0 6 +RCH const_4 O20 C21 C22 C23 0.000 0.0 1 +RCH const_5 C19 C23 C24 C25 0.000 0.0 1 +RCH const_6 C21 C22 C23 C24 180.000 0.0 1 +RCH const_7 C23 C24 C25 C17 0.000 0.0 1 +RCH const_8 C29 C30 C31 N32 180.000 0.0 1 +RCH const_9 C28 C29 C30 C31 0.000 0.0 1 +RCH const_10 N32 C31 C37 C38 180.000 0.0 1 +RCH sp2_sp2_1 C37 C31 N32 S33 180.000 5.0 2 +RCH sp3_sp3_2 H13 C34 S33 N32 60.000 10.0 3 +RCH const_11 C31 C37 C38 C39 180.000 0.0 1 +RCH sp3_sp3_3 C1 C2 C3 H4 60.000 10.0 3 +RCH sp2_sp3_2 C6 N5 C2 C1 120.000 20.0 6 +RCH sp3_sp3_4 C1 C2 C4 H7 180.000 10.0 3 +RCH sp2_sp3_3 C28 C38 C39 C40 120.000 20.0 6 +RCH const_12 C26 C28 C38 C39 0.000 0.0 1 +RCH sp3_sp3_5 C41 C39 C40 H17 -60.000 10.0 3 +RCH sp3_sp3_6 C40 C39 C41 H29 -60.000 10.0 3 +RCH const_13 C15 C10 C9 C8 180.000 0.0 1 +RCH const_14 C15 C10 N11 C12 180.000 0.0 1 +RCH sp2_sp2_2 C23 C22 C26 O27 0.000 5.0 1 +RCH sp2_sp2_3 O27 C26 C28 C38 180.000 5.0 1 +RCH const_15 C26 C28 C29 C30 180.000 0.0 1 +RCH sp2_sp3_4 C31 N32 S33 C34 -120.000 20.0 6 +RCH sp2_sp2_4 O7 C6 N5 C2 0.000 5.0 2 +RCH sp2_sp2_5 N5 C6 C8 C14 180.000 5.0 2 +RCH const_16 C6 C8 C9 C10 180.000 0.0 1 +RCH const_17 C12 C14 C8 C6 180.000 0.0 1 +RCH const_18 C13 C12 N11 C10 180.000 0.0 1 +RCH sp2_sp3_5 C14 C12 C13 H22 150.000 20.0 6 +RCH const_19 C13 C12 C14 C8 180.000 0.0 1 +RCH const_20 C16 C17 C18 C19 180.000 0.0 1 +RCH const_21 C16 C17 C25 C24 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -378,86 +455,130 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -RCH chir_1 C2 N5 C1 C4 both -RCH chir_2 C39 C21 C38 C40 both -RCH chir_3 S33 O36 O35 N32 both +RCH chir_1 C2 N5 C1 C4 both +RCH chir_2 C39 C21 C38 C40 both +RCH chir_3 S33 O36 O35 N32 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RCH plan-1 C16 0.020 -RCH plan-1 C17 0.020 -RCH plan-1 C18 0.020 -RCH plan-1 C19 0.020 -RCH plan-1 C21 0.020 -RCH plan-1 C22 0.020 -RCH plan-1 C23 0.020 -RCH plan-1 C24 0.020 -RCH plan-1 C25 0.020 -RCH plan-1 C26 0.020 -RCH plan-1 C39 0.020 -RCH plan-1 H10 0.020 -RCH plan-1 H11 0.020 -RCH plan-1 H26 0.020 -RCH plan-1 O20 0.020 -RCH plan-2 C26 0.020 -RCH plan-2 C28 0.020 -RCH plan-2 C29 0.020 -RCH plan-2 C30 0.020 -RCH plan-2 C31 0.020 -RCH plan-2 C37 0.020 -RCH plan-2 C38 0.020 -RCH plan-2 C39 0.020 -RCH plan-2 H12 0.020 -RCH plan-2 H16 0.020 -RCH plan-2 H27 0.020 -RCH plan-2 N32 0.020 -RCH plan-3 C10 0.020 -RCH plan-3 C12 0.020 -RCH plan-3 C13 0.020 -RCH plan-3 C14 0.020 -RCH plan-3 C15 0.020 -RCH plan-3 C6 0.020 -RCH plan-3 C8 0.020 -RCH plan-3 C9 0.020 -RCH plan-3 H21 0.020 -RCH plan-3 H25 0.020 -RCH plan-3 N11 0.020 -RCH plan-4 C6 0.020 -RCH plan-4 C8 0.020 -RCH plan-4 N5 0.020 -RCH plan-4 O7 0.020 -RCH plan-5 C2 0.020 -RCH plan-5 C6 0.020 -RCH plan-5 H20 0.020 -RCH plan-5 N5 0.020 -RCH plan-6 C22 0.020 -RCH plan-6 C26 0.020 -RCH plan-6 C28 0.020 -RCH plan-6 O27 0.020 -RCH plan-7 C31 0.020 -RCH plan-7 H28 0.020 -RCH plan-7 N32 0.020 -RCH plan-7 S33 0.020 +RCH plan-1 C16 0.020 +RCH plan-1 C17 0.020 +RCH plan-1 C18 0.020 +RCH plan-1 C19 0.020 +RCH plan-1 C22 0.020 +RCH plan-1 C23 0.020 +RCH plan-1 C24 0.020 +RCH plan-1 C25 0.020 +RCH plan-1 H10 0.020 +RCH plan-1 H11 0.020 +RCH plan-1 H26 0.020 +RCH plan-1 O20 0.020 +RCH plan-2 C18 0.020 +RCH plan-2 C19 0.020 +RCH plan-2 C21 0.020 +RCH plan-2 C22 0.020 +RCH plan-2 C23 0.020 +RCH plan-2 C24 0.020 +RCH plan-2 C26 0.020 +RCH plan-2 C39 0.020 +RCH plan-2 O20 0.020 +RCH plan-3 C26 0.020 +RCH plan-3 C28 0.020 +RCH plan-3 C29 0.020 +RCH plan-3 C30 0.020 +RCH plan-3 C31 0.020 +RCH plan-3 C37 0.020 +RCH plan-3 C38 0.020 +RCH plan-3 C39 0.020 +RCH plan-3 H12 0.020 +RCH plan-3 H16 0.020 +RCH plan-3 H27 0.020 +RCH plan-3 N32 0.020 +RCH plan-4 C10 0.020 +RCH plan-4 C12 0.020 +RCH plan-4 C13 0.020 +RCH plan-4 C14 0.020 +RCH plan-4 C15 0.020 +RCH plan-4 C6 0.020 +RCH plan-4 C8 0.020 +RCH plan-4 C9 0.020 +RCH plan-4 H21 0.020 +RCH plan-4 H25 0.020 +RCH plan-4 N11 0.020 +RCH plan-5 C6 0.020 +RCH plan-5 C8 0.020 +RCH plan-5 N5 0.020 +RCH plan-5 O7 0.020 +RCH plan-6 C2 0.020 +RCH plan-6 C6 0.020 +RCH plan-6 H20 0.020 +RCH plan-6 N5 0.020 +RCH plan-7 C22 0.020 +RCH plan-7 C26 0.020 +RCH plan-7 C28 0.020 +RCH plan-7 O27 0.020 +RCH plan-8 C31 0.020 +RCH plan-8 H28 0.020 +RCH plan-8 N32 0.020 +RCH plan-8 S33 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RCH ring-1 C17 YES +RCH ring-1 C18 YES +RCH ring-1 C19 YES +RCH ring-1 C23 YES +RCH ring-1 C24 YES +RCH ring-1 C25 YES +RCH ring-2 C19 YES +RCH ring-2 O20 YES +RCH ring-2 C21 YES +RCH ring-2 C23 YES +RCH ring-2 C22 YES +RCH ring-3 C21 NO +RCH ring-3 C38 NO +RCH ring-3 C39 NO +RCH ring-3 C22 NO +RCH ring-3 C26 NO +RCH ring-3 C28 NO +RCH ring-4 C30 YES +RCH ring-4 C31 YES +RCH ring-4 C37 YES +RCH ring-4 C38 YES +RCH ring-4 C28 YES +RCH ring-4 C29 YES +RCH ring-5 C8 YES +RCH ring-5 C12 YES +RCH ring-5 C9 YES +RCH ring-5 C10 YES +RCH ring-5 N11 YES +RCH ring-5 C14 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -RCH InChI InChI 1.03 InChI=1S/C32H31N3O5S/c1-18-14-20(30(37)34-31(2,3)4)16-21(33-18)10-8-19-9-12-24-26(15-19)40-29-27(24)28(36)23-13-11-22(35-41(7,38)39)17-25(23)32(29,5)6/h9,11-17,35H,1-7H3,(H,34,37) -RCH InChIKey InChI 1.03 DCGOHGQJHJXBGW-UHFFFAOYSA-N -RCH SMILES_CANONICAL CACTVS 3.385 Cc1cc(cc(n1)C#Cc2ccc3c(oc4c3C(=O)c5ccc(N[S](C)(=O)=O)cc5C4(C)C)c2)C(=O)NC(C)(C)C -RCH SMILES CACTVS 3.385 Cc1cc(cc(n1)C#Cc2ccc3c(oc4c3C(=O)c5ccc(N[S](C)(=O)=O)cc5C4(C)C)c2)C(=O)NC(C)(C)C -RCH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1cc(cc(n1)C#Cc2ccc3c(c2)oc4c3C(=O)c5ccc(cc5C4(C)C)NS(=O)(=O)C)C(=O)NC(C)(C)C -RCH SMILES "OpenEye OEToolkits" 2.0.6 Cc1cc(cc(n1)C#Cc2ccc3c(c2)oc4c3C(=O)c5ccc(cc5C4(C)C)NS(=O)(=O)C)C(=O)NC(C)(C)C +RCH InChI InChI 1.03 "InChI=1S/C32H31N3O5S/c1-18-14-20(30(37)34-31(2,3)4)16-21(33-18)10-8-19-9-12-24-26(15-19)40-29-27(24)28(36)23-13-11-22(35-41(7,38)39)17-25(23)32(29,5)6/h9,11-17,35H,1-7H3,(H,34,37)" +RCH InChIKey InChI 1.03 DCGOHGQJHJXBGW-UHFFFAOYSA-N +RCH SMILES_CANONICAL CACTVS 3.385 "Cc1cc(cc(n1)C#Cc2ccc3c(oc4c3C(=O)c5ccc(N[S](C)(=O)=O)cc5C4(C)C)c2)C(=O)NC(C)(C)C" +RCH SMILES CACTVS 3.385 "Cc1cc(cc(n1)C#Cc2ccc3c(oc4c3C(=O)c5ccc(N[S](C)(=O)=O)cc5C4(C)C)c2)C(=O)NC(C)(C)C" +RCH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc(n1)C#Cc2ccc3c(c2)oc4c3C(=O)c5ccc(cc5C4(C)C)NS(=O)(=O)C)C(=O)NC(C)(C)C" +RCH SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc(n1)C#Cc2ccc3c(c2)oc4c3C(=O)c5ccc(cc5C4(C)C)NS(=O)(=O)C)C(=O)NC(C)(C)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RCH acedrg 243 "dictionary generator" -RCH acedrg_database 11 "data source" -RCH rdkit 2017.03.2 "Chemoinformatics tool" -RCH refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RCH acedrg 326 "dictionary generator" +RCH acedrg_database 12 "data source" +RCH rdkit 2023.03.3 "Chemoinformatics tool" +RCH servalcat 0.4.120 'optimization tool' diff --git a/r/RHP.cif b/r/RHP.cif index f114fdf2e..00d7cc47f 100644 --- a/r/RHP.cif +++ b/r/RHP.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,84 +7,118 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RHP RHP (3R)-3-(PROP-2-YNYLAMINO)INDAN-5-OL NON-POLYMER 27 14 . -# +RHP RHP "(3R)-3-(PROP-2-YNYLAMINO)INDAN-5-OL" NON-POLYMER 27 14 . + data_comp_RHP -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RHP C13 C CSP 0 55.294 152.338 22.586 -RHP C12 C CSP 0 54.453 152.836 23.245 -RHP C11 C CH2 0 53.392 153.448 24.051 -RHP N10 N NT1 0 53.806 154.740 24.617 -RHP C9 C CH1 0 52.725 155.575 25.144 -RHP C1 C CH2 0 53.191 156.996 25.525 -RHP C2 C CH2 0 53.466 156.941 27.035 -RHP C3 C CR56 0 52.550 155.844 27.513 -RHP C8 C CR56 0 52.122 155.062 26.443 -RHP C7 C CR16 0 51.265 153.987 26.647 -RHP C4 C CR16 0 52.122 155.560 28.808 -RHP C5 C CR16 0 51.264 154.486 29.020 -RHP C6 C CR6 0 50.838 153.703 27.941 -RHP O6 O OH1 0 49.991 152.644 28.161 -RHP H13 H H 0 55.947 151.934 22.024 -RHP H111 H H 0 53.151 152.838 24.781 -RHP H112 H H 0 52.598 153.578 23.491 -RHP H10 H H 0 54.507 154.655 25.146 -RHP H9 H H 0 52.010 155.642 24.461 -RHP H11 H H 0 53.996 157.235 25.039 -RHP H12 H H 0 52.500 157.648 25.327 -RHP H21 H H 0 53.250 157.798 27.471 -RHP H22 H H 0 54.409 156.720 27.221 -RHP H7 H H 0 50.981 153.463 25.920 -RHP H4 H H 0 52.411 156.090 29.535 -RHP H5 H H 0 50.965 154.280 29.896 -RHP HO6 H H 0 49.392 152.443 27.576 +RHP C13 C13 C CSP 0 55.537 152.411 22.680 +RHP C12 C12 C CSP 0 54.589 152.959 23.110 +RHP C11 C11 C CH2 0 53.408 153.648 23.641 +RHP N10 N10 N N31 0 53.749 154.702 24.621 +RHP C9 C9 C CH1 0 52.688 155.580 25.135 +RHP C1 C1 C CH2 0 53.102 157.021 25.524 +RHP C2 C2 C CH2 0 53.358 156.999 27.038 +RHP C3 C3 C CR56 0 52.483 155.865 27.508 +RHP C8 C8 C CR56 0 52.101 155.059 26.441 +RHP C7 C7 C CR16 0 51.283 153.950 26.650 +RHP C4 C4 C CR16 0 52.052 155.570 28.795 +RHP C5 C5 C CR16 0 51.241 154.468 29.009 +RHP C6 C6 C CR6 0 50.856 153.658 27.941 +RHP O6 O6 O OH1 0 50.054 152.552 28.082 +RHP H13 H13 H H 0 56.305 151.968 22.331 +RHP H111 H111 H H 0 52.819 152.988 24.069 +RHP H112 H112 H H 0 52.911 154.047 22.893 +RHP H10 H10 H H 0 54.442 155.160 24.334 +RHP H9 H9 H H 0 51.950 155.645 24.465 +RHP H11 H11 H H 0 52.391 157.645 25.318 +RHP H12 H12 H H 0 53.902 157.295 25.053 +RHP H21 H21 H H 0 53.097 157.841 27.458 +RHP H22 H22 H H 0 54.298 156.824 27.239 +RHP H7 H7 H H 0 51.026 153.406 25.925 +RHP H4 H4 H H 0 52.310 156.115 29.520 +RHP H5 H5 H H 0 50.946 154.263 29.883 +RHP HO6 HO6 H H 0 49.837 152.445 28.907 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RHP C13 C(CC)(H) +RHP C12 C(CHHN)(CH) +RHP C11 C(NC[5]H)(CC)(H)2 +RHP N10 N(C[5]C[5,6a]C[5]H)(CCHH)(H) +RHP C9 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NCH)(H){2|C<3>,3|H<1>} +RHP C1 C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(H)2{2|C<3>} +RHP C2 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(H)2{1|N<3>,2|C<3>,2|H<1>} +RHP C3 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HH){1|C<3>,1|N<3>,5|H<1>} +RHP C8 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN){1|C<3>,1|O<2>,5|H<1>} +RHP C7 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]O)(H){1|C<3>,1|N<3>,2|C<4>,2|H<1>} +RHP C4 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>} +RHP C5 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +RHP C6 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(OH){1|C<3>,1|C<4>,1|H<1>} +RHP O6 O(C[6a]C[6a]2)(H) +RHP H13 H(CC) +RHP H111 H(CCHN) +RHP H112 H(CCHN) +RHP H10 H(NC[5]C) +RHP H9 H(C[5]C[5,6a]C[5]N) +RHP H11 H(C[5]C[5]2H) +RHP H12 H(C[5]C[5]2H) +RHP H21 H(C[5]C[5,6a]C[5]H) +RHP H22 H(C[5]C[5,6a]C[5]H) +RHP H7 H(C[6a]C[5,6a]C[6a]) +RHP H4 H(C[6a]C[5,6a]C[6a]) +RHP H5 H(C[6a]C[6a]2) +RHP HO6 H(OC[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RHP C13 C12 TRIPLE n 1.178 0.0107 1.178 0.0107 -RHP C12 C11 SINGLE n 1.466 0.0100 1.466 0.0100 -RHP C11 N10 SINGLE n 1.469 0.0136 1.469 0.0136 -RHP N10 C9 SINGLE n 1.464 0.0100 1.464 0.0100 -RHP C9 C1 SINGLE n 1.540 0.0166 1.540 0.0166 -RHP C9 C8 SINGLE n 1.519 0.0190 1.519 0.0190 -RHP C1 C2 SINGLE n 1.536 0.0118 1.536 0.0118 -RHP C2 C3 SINGLE n 1.508 0.0100 1.508 0.0100 -RHP C3 C8 DOUBLE y 1.389 0.0100 1.389 0.0100 -RHP C3 C4 SINGLE y 1.389 0.0100 1.389 0.0100 -RHP C8 C7 SINGLE y 1.385 0.0100 1.385 0.0100 -RHP C7 C6 DOUBLE y 1.389 0.0100 1.389 0.0100 -RHP C4 C5 DOUBLE y 1.388 0.0100 1.388 0.0100 -RHP C5 C6 SINGLE y 1.397 0.0100 1.397 0.0100 -RHP C6 O6 SINGLE n 1.374 0.0155 1.374 0.0155 -RHP C13 H13 SINGLE n 1.048 0.0100 0.950 0.0200 -RHP C11 H111 SINGLE n 1.089 0.0100 0.981 0.0131 -RHP C11 H112 SINGLE n 1.089 0.0100 0.981 0.0131 -RHP N10 H10 SINGLE n 1.036 0.0160 0.882 0.0200 -RHP C9 H9 SINGLE n 1.089 0.0100 0.992 0.0100 -RHP C1 H11 SINGLE n 1.089 0.0100 0.970 0.0100 -RHP C1 H12 SINGLE n 1.089 0.0100 0.970 0.0100 -RHP C2 H21 SINGLE n 1.089 0.0100 0.986 0.0200 -RHP C2 H22 SINGLE n 1.089 0.0100 0.986 0.0200 -RHP C7 H7 SINGLE n 1.082 0.0130 0.940 0.0118 -RHP C4 H4 SINGLE n 1.082 0.0130 0.945 0.0130 -RHP C5 H5 SINGLE n 1.082 0.0130 0.948 0.0152 -RHP O6 HO6 SINGLE n 0.966 0.0059 0.861 0.0200 +RHP C13 C12 TRIPLE n 1.177 0.0139 1.177 0.0139 +RHP C12 C11 SINGLE n 1.465 0.0138 1.465 0.0138 +RHP C11 N10 SINGLE n 1.469 0.0153 1.469 0.0153 +RHP N10 C9 SINGLE n 1.462 0.0100 1.462 0.0100 +RHP C9 C1 SINGLE n 1.547 0.0112 1.547 0.0112 +RHP C9 C8 SINGLE n 1.517 0.0168 1.517 0.0168 +RHP C1 C2 SINGLE n 1.537 0.0100 1.537 0.0100 +RHP C2 C3 SINGLE n 1.508 0.0100 1.508 0.0100 +RHP C3 C8 DOUBLE y 1.389 0.0104 1.389 0.0104 +RHP C3 C4 SINGLE y 1.389 0.0100 1.389 0.0100 +RHP C8 C7 SINGLE y 1.393 0.0100 1.393 0.0100 +RHP C7 C6 DOUBLE y 1.390 0.0100 1.390 0.0100 +RHP C4 C5 DOUBLE y 1.386 0.0119 1.386 0.0119 +RHP C5 C6 SINGLE y 1.393 0.0100 1.393 0.0100 +RHP C6 O6 SINGLE n 1.371 0.0100 1.371 0.0100 +RHP C13 H13 SINGLE n 1.044 0.0220 0.953 0.0200 +RHP C11 H111 SINGLE n 1.092 0.0100 0.982 0.0153 +RHP C11 H112 SINGLE n 1.092 0.0100 0.982 0.0153 +RHP N10 H10 SINGLE n 1.018 0.0520 0.874 0.0200 +RHP C9 H9 SINGLE n 1.092 0.0100 0.998 0.0126 +RHP C1 H11 SINGLE n 1.092 0.0100 0.968 0.0159 +RHP C1 H12 SINGLE n 1.092 0.0100 0.968 0.0159 +RHP C2 H21 SINGLE n 1.092 0.0100 0.977 0.0200 +RHP C2 H22 SINGLE n 1.092 0.0100 0.977 0.0200 +RHP C7 H7 SINGLE n 1.085 0.0150 0.942 0.0147 +RHP C4 H4 SINGLE n 1.085 0.0150 0.943 0.0114 +RHP C5 H5 SINGLE n 1.085 0.0150 0.945 0.0142 +RHP O6 HO6 SINGLE n 0.966 0.0059 0.858 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -93,54 +126,55 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RHP C12 C13 H13 179.517 1.50 -RHP C13 C12 C11 178.300 1.50 -RHP C12 C11 N10 111.850 1.90 -RHP C12 C11 H111 109.127 1.50 -RHP C12 C11 H112 109.127 1.50 -RHP N10 C11 H111 109.140 1.50 -RHP N10 C11 H112 109.140 1.50 -RHP H111 C11 H112 107.890 1.50 -RHP C11 N10 C9 114.793 2.66 -RHP C11 N10 H10 111.861 3.00 -RHP C9 N10 H10 115.258 2.70 -RHP N10 C9 C1 113.888 3.00 -RHP N10 C9 C8 114.128 1.50 -RHP N10 C9 H9 109.006 1.50 -RHP C1 C9 C8 102.338 1.56 -RHP C1 C9 H9 109.315 1.50 -RHP C8 C9 H9 109.261 1.73 -RHP C9 C1 C2 104.443 2.26 -RHP C9 C1 H11 110.802 1.50 -RHP C9 C1 H12 110.802 1.50 -RHP C2 C1 H11 110.662 1.50 -RHP C2 C1 H12 110.662 1.50 -RHP H11 C1 H12 108.877 1.50 -RHP C1 C2 C3 103.522 1.50 -RHP C1 C2 H21 111.351 1.50 -RHP C1 C2 H22 111.351 1.50 -RHP C3 C2 H21 110.984 1.50 -RHP C3 C2 H22 110.984 1.50 -RHP H21 C2 H22 108.635 1.50 -RHP C2 C3 C8 111.157 1.50 -RHP C2 C3 C4 129.031 1.50 -RHP C8 C3 C4 119.812 1.50 -RHP C9 C8 C3 110.339 1.50 -RHP C9 C8 C7 129.240 1.50 -RHP C3 C8 C7 120.421 1.50 -RHP C8 C7 C6 118.865 1.50 -RHP C8 C7 H7 120.324 1.50 -RHP C6 C7 H7 120.811 1.50 -RHP C3 C4 C5 119.078 1.50 -RHP C3 C4 H4 120.546 1.50 -RHP C5 C4 H4 120.376 1.50 -RHP C4 C5 C6 120.480 1.50 -RHP C4 C5 H5 120.005 1.50 -RHP C6 C5 H5 119.515 1.50 -RHP C7 C6 C5 121.345 1.50 -RHP C7 C6 O6 119.328 3.00 -RHP C5 C6 O6 119.328 3.00 -RHP C6 O6 HO6 120.000 3.00 +RHP C12 C13 H13 180.000 3.00 +RHP C13 C12 C11 180.000 3.00 +RHP C12 C11 N10 112.422 3.00 +RHP C12 C11 H111 109.060 1.50 +RHP C12 C11 H112 109.060 1.50 +RHP N10 C11 H111 109.059 1.56 +RHP N10 C11 H112 109.059 1.56 +RHP H111 C11 H112 107.516 3.00 +RHP C11 N10 C9 114.789 3.00 +RHP C11 N10 H10 111.478 3.00 +RHP C9 N10 H10 110.291 3.00 +RHP N10 C9 C1 114.699 3.00 +RHP N10 C9 C8 112.395 2.14 +RHP N10 C9 H9 109.325 3.00 +RHP C1 C9 C8 102.479 1.50 +RHP C1 C9 H9 109.108 2.08 +RHP C8 C9 H9 109.415 2.46 +RHP C9 C1 C2 106.868 1.50 +RHP C9 C1 H11 110.650 2.21 +RHP C9 C1 H12 110.650 2.21 +RHP C2 C1 H11 110.246 3.00 +RHP C2 C1 H12 110.246 3.00 +RHP H11 C1 H12 108.795 1.50 +RHP C1 C2 C3 103.413 1.50 +RHP C1 C2 H21 111.439 1.50 +RHP C1 C2 H22 111.439 1.50 +RHP C3 C2 H21 110.945 1.50 +RHP C3 C2 H22 110.945 1.50 +RHP H21 C2 H22 108.744 1.50 +RHP C2 C3 C8 110.810 1.50 +RHP C2 C3 C4 129.334 1.50 +RHP C8 C3 C4 119.856 1.50 +RHP C9 C8 C3 110.439 1.50 +RHP C9 C8 C7 129.155 1.50 +RHP C3 C8 C7 120.406 1.50 +RHP C8 C7 C6 118.897 1.50 +RHP C8 C7 H7 120.330 1.50 +RHP C6 C7 H7 120.772 1.50 +RHP C3 C4 C5 119.417 1.50 +RHP C3 C4 H4 120.375 1.50 +RHP C5 C4 H4 120.208 1.50 +RHP C4 C5 C6 120.523 1.50 +RHP C4 C5 H5 119.891 1.50 +RHP C6 C5 H5 119.586 1.50 +RHP C7 C6 C5 120.901 1.54 +RHP C7 C6 O6 118.763 3.00 +RHP C5 C6 O6 120.335 3.00 +RHP C6 O6 HO6 109.208 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -151,21 +185,20 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RHP other_tor_1 C11 C12 C13 H13 180.000 10.0 1 -RHP const_17 C3 C4 C5 C6 0.000 10.0 2 -RHP const_14 C4 C5 C6 O6 180.000 10.0 2 -RHP sp2_sp2_1 C7 C6 O6 HO6 180.000 5.0 2 -RHP sp3_sp3_19 C13 C12 C11 N10 180.000 10.0 3 -RHP sp3_sp3_22 C12 C11 N10 C9 180.000 10.0 3 -RHP sp3_sp3_29 C1 C9 N10 C11 -60.000 10.0 3 -RHP sp3_sp3_2 C2 C1 C9 N10 180.000 10.0 3 -RHP sp2_sp3_8 C3 C8 C9 N10 120.000 10.0 6 -RHP sp3_sp3_10 C9 C1 C2 C3 -60.000 10.0 3 -RHP sp2_sp3_1 C8 C3 C2 C1 0.000 10.0 6 -RHP const_23 C2 C3 C4 C5 180.000 10.0 2 -RHP const_sp2_sp2_1 C2 C3 C8 C9 0.000 5.0 2 -RHP const_sp2_sp2_6 C6 C7 C8 C9 180.000 5.0 2 -RHP const_11 O6 C6 C7 C8 180.000 10.0 2 +RHP const_0 C3 C4 C5 C6 0.000 0.0 1 +RHP const_1 C4 C5 C6 O6 180.000 0.0 1 +RHP sp2_sp2_1 C7 C6 O6 HO6 180.000 5.0 2 +RHP sp3_sp3_1 C12 C11 N10 C9 180.000 10.0 3 +RHP sp3_sp3_2 C1 C9 N10 C11 -60.000 10.0 3 +RHP sp3_sp3_3 C2 C1 C9 N10 180.000 10.0 3 +RHP sp2_sp3_1 C3 C8 C9 N10 120.000 20.0 6 +RHP sp3_sp3_4 C9 C1 C2 C3 -60.000 10.0 3 +RHP sp2_sp3_2 C8 C3 C2 C1 0.000 20.0 6 +RHP const_2 C2 C3 C4 C5 180.000 0.0 1 +RHP const_3 C2 C3 C8 C9 0.000 0.0 1 +RHP const_4 C6 C7 C8 C9 180.000 0.0 1 +RHP const_5 O6 C6 C7 C8 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -174,44 +207,64 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -RHP chir_1 C9 N10 C8 C1 negative -RHP chir_2 N10 C9 C11 H10 both +RHP chir_1 C9 N10 C8 C1 negative +RHP chir_2 N10 C9 C11 H10 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RHP plan-1 C2 0.020 -RHP plan-1 C3 0.020 -RHP plan-1 C4 0.020 -RHP plan-1 C5 0.020 -RHP plan-1 C6 0.020 -RHP plan-1 C7 0.020 -RHP plan-1 C8 0.020 -RHP plan-1 C9 0.020 -RHP plan-1 H4 0.020 -RHP plan-1 H5 0.020 -RHP plan-1 H7 0.020 -RHP plan-1 O6 0.020 +RHP plan-1 C2 0.020 +RHP plan-1 C3 0.020 +RHP plan-1 C4 0.020 +RHP plan-1 C5 0.020 +RHP plan-1 C6 0.020 +RHP plan-1 C7 0.020 +RHP plan-1 C8 0.020 +RHP plan-1 C9 0.020 +RHP plan-1 H4 0.020 +RHP plan-1 H5 0.020 +RHP plan-1 H7 0.020 +RHP plan-1 O6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RHP ring-1 C3 YES +RHP ring-1 C8 YES +RHP ring-1 C7 YES +RHP ring-1 C4 YES +RHP ring-1 C5 YES +RHP ring-1 C6 YES +RHP ring-2 C9 NO +RHP ring-2 C1 NO +RHP ring-2 C2 NO +RHP ring-2 C3 NO +RHP ring-2 C8 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -RHP SMILES ACDLabs 10.04 Oc1ccc2c(c1)C(NCC#C)CC2 -RHP SMILES_CANONICAL CACTVS 3.341 Oc1ccc2CC[C@@H](NCC#C)c2c1 -RHP SMILES CACTVS 3.341 Oc1ccc2CC[CH](NCC#C)c2c1 -RHP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C#CCN[C@@H]1CCc2c1cc(cc2)O -RHP SMILES "OpenEye OEToolkits" 1.5.0 C#CCNC1CCc2c1cc(cc2)O -RHP InChI InChI 1.03 InChI=1S/C12H13NO/c1-2-7-13-12-6-4-9-3-5-10(14)8-11(9)12/h1,3,5,8,12-14H,4,6-7H2/t12-/m1/s1 -RHP InChIKey InChI 1.03 NRSDGDXUWMMUEV-GFCCVEGCSA-N +RHP SMILES ACDLabs 10.04 "Oc1ccc2c(c1)C(NCC#C)CC2" +RHP SMILES_CANONICAL CACTVS 3.341 "Oc1ccc2CC[C@@H](NCC#C)c2c1" +RHP SMILES CACTVS 3.341 "Oc1ccc2CC[CH](NCC#C)c2c1" +RHP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C#CCN[C@@H]1CCc2c1cc(cc2)O" +RHP SMILES "OpenEye OEToolkits" 1.5.0 "C#CCNC1CCc2c1cc(cc2)O" +RHP InChI InChI 1.03 "InChI=1S/C12H13NO/c1-2-7-13-12-6-4-9-3-5-10(14)8-11(9)12/h1,3,5,8,12-14H,4,6-7H2/t12-/m1/s1" +RHP InChIKey InChI 1.03 NRSDGDXUWMMUEV-GFCCVEGCSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RHP acedrg 243 "dictionary generator" -RHP acedrg_database 11 "data source" -RHP rdkit 2017.03.2 "Chemoinformatics tool" -RHP refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RHP acedrg 326 "dictionary generator" +RHP acedrg_database 12 "data source" +RHP rdkit 2023.03.3 "Chemoinformatics tool" +RHP servalcat 0.4.120 'optimization tool' diff --git a/r/RLJ.cif b/r/RLJ.cif index 2c31ec31f..58d81ee75 100644 --- a/r/RLJ.cif +++ b/r/RLJ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,114 +7,163 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RLJ RLJ (2S)-3-(4-cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide NON-POLYMER 42 28 . -# +RLJ RLJ "(2S)-3-(4-cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide" NON-POLYMER 42 28 . + data_comp_RLJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RLJ C1 C CR16 0 28.162 5.067 2.410 -RLJ F1 F F 0 25.490 4.603 6.621 -RLJ C2 C CR16 0 27.291 6.137 2.406 -RLJ F2 F F 0 25.532 6.700 6.344 -RLJ C3 C CR6 0 26.383 6.317 3.451 -RLJ F3 F F 0 24.106 5.517 5.308 -RLJ C4 C CR6 0 26.351 5.394 4.533 -RLJ C5 C CR6 0 28.147 4.153 3.456 -RLJ C6 C CR16 0 27.247 4.318 4.509 -RLJ C7 C CT 0 25.378 5.551 5.694 -RLJ C8 C CSP 0 25.493 7.451 3.402 -RLJ N8 N NSP 0 24.799 8.367 3.392 -RLJ N9 N NH1 0 29.051 3.064 3.436 -RLJ C10 C C 0 28.777 1.753 3.638 -RLJ O10 O O 0 27.706 1.247 3.330 -RLJ C11 C CT 0 29.878 0.903 4.260 -RLJ O11 O OH1 0 30.842 1.702 4.956 -RLJ C12 C CH3 0 30.617 0.193 3.131 -RLJ C13 C CH2 0 29.357 -0.144 5.237 -RLJ O14 O O2 0 28.612 0.503 6.283 -RLJ C16 C CR6 0 28.560 -0.089 7.518 -RLJ C17 C CR16 0 28.998 0.625 8.629 -RLJ C18 C CR16 0 28.951 0.046 9.884 -RLJ C19 C CR6 0 28.465 -1.248 10.040 -RLJ C20 C CR16 0 28.025 -1.959 8.927 -RLJ C21 C CR16 0 28.070 -1.382 7.671 -RLJ C22 C CSP 0 28.416 -1.850 11.348 -RLJ N22 N NSP 0 28.337 -2.327 12.393 -RLJ H1 H H 0 28.769 4.955 1.700 -RLJ H2 H H 0 27.311 6.745 1.695 -RLJ H6 H H 0 27.246 3.693 5.213 -RLJ HN9 H H 0 29.884 3.272 3.258 -RLJ HO11 H H 0 30.467 2.125 5.590 -RLJ H12 H H 0 31.327 -0.357 3.503 -RLJ H12A H H 0 31.000 0.853 2.528 -RLJ H12B H H 0 29.994 -0.371 2.640 -RLJ H13 H H 0 30.119 -0.637 5.614 -RLJ H13A H H 0 28.782 -0.778 4.756 -RLJ H17 H H 0 29.328 1.501 8.526 -RLJ H18 H H 0 29.251 0.535 10.632 -RLJ H20 H H 0 27.694 -2.836 9.023 -RLJ H21 H H 0 27.773 -1.866 6.920 +RLJ C1 C1 C CR16 0 28.278 5.156 2.609 +RLJ F1 F1 F F 0 25.013 4.624 6.360 +RLJ C2 C2 C CR16 0 27.476 6.277 2.573 +RLJ F2 F2 F F 0 25.267 6.695 6.257 +RLJ C3 C3 C CR6 0 26.450 6.445 3.503 +RLJ F3 F3 F F 0 23.915 5.704 4.947 +RLJ C4 C4 C CR6 0 26.219 5.461 4.480 +RLJ C5 C5 C CR6 0 28.040 4.150 3.540 +RLJ C6 C6 C CR16 0 27.029 4.336 4.495 +RLJ C7 C7 C CT 0 25.115 5.624 5.496 +RLJ C8 C8 C CSP 0 25.652 7.644 3.425 +RLJ N8 N8 N NSP 0 25.020 8.595 3.363 +RLJ N9 N9 N NH1 0 28.920 3.034 3.536 +RLJ C10 C10 C C 0 28.747 1.768 4.017 +RLJ O10 O10 O O 0 27.677 1.305 4.375 +RLJ C11 C11 C CT 0 30.036 0.906 4.106 +RLJ O11 O11 O OH1 0 31.131 1.752 4.368 +RLJ C12 C12 C CH3 0 30.247 0.260 2.726 +RLJ C13 C13 C CH2 0 29.972 -0.181 5.212 +RLJ O14 O14 O O 0 29.618 0.404 6.481 +RLJ C16 C16 C CR6 0 29.181 -0.238 7.622 +RLJ C17 C17 C CR16 0 28.865 0.617 8.667 +RLJ C18 C18 C CR16 0 28.414 0.111 9.869 +RLJ C19 C19 C CR6 0 28.278 -1.260 10.042 +RLJ C20 C20 C CR16 0 28.596 -2.119 9.000 +RLJ C21 C21 C CR16 0 29.047 -1.615 7.797 +RLJ C22 C22 C CSP 0 27.809 -1.788 11.297 +RLJ N22 N22 N NSP 0 27.436 -2.209 12.292 +RLJ H1 H1 H H 0 28.959 5.048 1.967 +RLJ H2 H2 H H 0 27.630 6.936 1.921 +RLJ H6 H6 H H 0 26.886 3.669 5.141 +RLJ HN9 HN9 H H 0 29.714 3.191 3.182 +RLJ HO11 HO11 H H 0 31.877 1.354 4.425 +RLJ H12 H12 H H 0 31.064 -0.269 2.726 +RLJ H12A H12A H H 0 30.320 0.958 2.052 +RLJ H12B H12B H H 0 29.491 -0.313 2.510 +RLJ H13 H13 H H 0 30.846 -0.621 5.283 +RLJ H13A H13A H H 0 29.306 -0.857 4.962 +RLJ H17 H17 H H 0 28.955 1.549 8.554 +RLJ H18 H18 H H 0 28.201 0.702 10.571 +RLJ H20 H20 H H 0 28.507 -3.051 9.108 +RLJ H21 H21 H H 0 29.259 -2.207 7.096 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RLJ C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +RLJ F1 F(CC[6a]FF) +RLJ C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +RLJ F2 F(CC[6a]FF) +RLJ C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +RLJ F3 F(CC[6a]FF) +RLJ C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CF3){1|C<3>,1|H<1>,1|N<3>} +RLJ C5 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|C<4>,1|H<1>} +RLJ C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +RLJ C7 C(C[6a]C[6a]2)(F)3 +RLJ C8 C(C[6a]C[6a]2)(N) +RLJ N8 N(CC[6a]) +RLJ N9 N(C[6a]C[6a]2)(CCO)(H) +RLJ C10 C(NC[6a]H)(CCCO)(O) +RLJ O10 O(CCN) +RLJ C11 C(CHHO)(CH3)(CNO)(OH) +RLJ O11 O(CC3)(H) +RLJ C12 C(CCCO)(H)3 +RLJ C13 C(OC[6a])(CCCO)(H)2 +RLJ O14 O(C[6a]C[6a]2)(CCHH) +RLJ C16 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +RLJ C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +RLJ C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +RLJ C19 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +RLJ C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +RLJ C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +RLJ C22 C(C[6a]C[6a]2)(N) +RLJ N22 N(CC[6a]) +RLJ H1 H(C[6a]C[6a]2) +RLJ H2 H(C[6a]C[6a]2) +RLJ H6 H(C[6a]C[6a]2) +RLJ HN9 H(NC[6a]C) +RLJ HO11 H(OC) +RLJ H12 H(CCHH) +RLJ H12A H(CCHH) +RLJ H12B H(CCHH) +RLJ H13 H(CCHO) +RLJ H13A H(CCHO) +RLJ H17 H(C[6a]C[6a]2) +RLJ H18 H(C[6a]C[6a]2) +RLJ H20 H(C[6a]C[6a]2) +RLJ H21 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RLJ C1 C2 DOUBLE y 1.377 0.0100 1.377 0.0100 -RLJ C1 C5 SINGLE y 1.388 0.0100 1.388 0.0100 -RLJ F1 C7 SINGLE n 1.329 0.0183 1.329 0.0183 -RLJ C2 C3 SINGLE y 1.392 0.0100 1.392 0.0100 -RLJ F2 C7 SINGLE n 1.329 0.0183 1.329 0.0183 -RLJ C3 C4 DOUBLE y 1.400 0.0153 1.400 0.0153 -RLJ C3 C8 SINGLE n 1.440 0.0102 1.440 0.0102 -RLJ F3 C7 SINGLE n 1.329 0.0183 1.329 0.0183 -RLJ C4 C6 SINGLE y 1.393 0.0100 1.393 0.0100 -RLJ C4 C7 SINGLE n 1.509 0.0138 1.509 0.0138 -RLJ C5 C6 DOUBLE y 1.391 0.0100 1.391 0.0100 -RLJ C5 N9 SINGLE n 1.414 0.0100 1.414 0.0100 -RLJ C8 N8 TRIPLE n 1.149 0.0200 1.149 0.0200 -RLJ N9 C10 SINGLE n 1.350 0.0120 1.350 0.0120 -RLJ C10 O10 DOUBLE n 1.223 0.0143 1.223 0.0143 -RLJ C10 C11 SINGLE n 1.516 0.0124 1.516 0.0124 -RLJ C11 O11 SINGLE n 1.428 0.0167 1.428 0.0167 -RLJ C11 C12 SINGLE n 1.524 0.0114 1.524 0.0114 -RLJ C11 C13 SINGLE n 1.516 0.0194 1.516 0.0194 -RLJ C13 O14 SINGLE n 1.436 0.0106 1.436 0.0106 -RLJ O14 C16 SINGLE n 1.369 0.0106 1.369 0.0106 -RLJ C16 C17 DOUBLE y 1.386 0.0109 1.386 0.0109 -RLJ C16 C21 SINGLE y 1.386 0.0109 1.386 0.0109 -RLJ C17 C18 SINGLE y 1.379 0.0100 1.379 0.0100 -RLJ C18 C19 DOUBLE y 1.389 0.0100 1.389 0.0100 -RLJ C19 C20 SINGLE y 1.389 0.0100 1.389 0.0100 -RLJ C19 C22 SINGLE n 1.441 0.0112 1.441 0.0112 -RLJ C20 C21 DOUBLE y 1.379 0.0100 1.379 0.0100 -RLJ C22 N22 TRIPLE n 1.149 0.0200 1.149 0.0200 -RLJ C1 H1 SINGLE n 1.082 0.0130 0.941 0.0138 -RLJ C2 H2 SINGLE n 1.082 0.0130 0.936 0.0143 -RLJ C6 H6 SINGLE n 1.082 0.0130 0.942 0.0139 -RLJ N9 HN9 SINGLE n 1.016 0.0100 0.874 0.0200 -RLJ O11 HO11 SINGLE n 0.970 0.0120 0.848 0.0200 -RLJ C12 H12 SINGLE n 1.089 0.0100 0.973 0.0141 -RLJ C12 H12A SINGLE n 1.089 0.0100 0.973 0.0141 -RLJ C12 H12B SINGLE n 1.089 0.0100 0.973 0.0141 -RLJ C13 H13 SINGLE n 1.089 0.0100 0.982 0.0153 -RLJ C13 H13A SINGLE n 1.089 0.0100 0.982 0.0153 -RLJ C17 H17 SINGLE n 1.082 0.0130 0.942 0.0129 -RLJ C18 H18 SINGLE n 1.082 0.0130 0.942 0.0184 -RLJ C20 H20 SINGLE n 1.082 0.0130 0.942 0.0184 -RLJ C21 H21 SINGLE n 1.082 0.0130 0.942 0.0129 +RLJ C1 C2 DOUBLE y 1.381 0.0100 1.381 0.0100 +RLJ C1 C5 SINGLE y 1.391 0.0100 1.391 0.0100 +RLJ F1 C7 SINGLE n 1.323 0.0200 1.323 0.0200 +RLJ C2 C3 SINGLE y 1.396 0.0100 1.396 0.0100 +RLJ F2 C7 SINGLE n 1.323 0.0200 1.323 0.0200 +RLJ C3 C4 DOUBLE y 1.401 0.0100 1.401 0.0100 +RLJ C3 C8 SINGLE n 1.442 0.0100 1.442 0.0100 +RLJ F3 C7 SINGLE n 1.323 0.0200 1.323 0.0200 +RLJ C4 C6 SINGLE y 1.381 0.0100 1.381 0.0100 +RLJ C4 C7 SINGLE n 1.502 0.0100 1.502 0.0100 +RLJ C5 C6 DOUBLE y 1.399 0.0100 1.399 0.0100 +RLJ C5 N9 SINGLE n 1.414 0.0100 1.414 0.0100 +RLJ C8 N8 TRIPLE n 1.143 0.0104 1.143 0.0104 +RLJ N9 C10 SINGLE n 1.355 0.0100 1.355 0.0100 +RLJ C10 O10 DOUBLE n 1.218 0.0100 1.218 0.0100 +RLJ C10 C11 SINGLE n 1.523 0.0184 1.523 0.0184 +RLJ C11 O11 SINGLE n 1.404 0.0100 1.404 0.0100 +RLJ C11 C12 SINGLE n 1.528 0.0127 1.528 0.0127 +RLJ C11 C13 SINGLE n 1.522 0.0200 1.522 0.0200 +RLJ C13 O14 SINGLE n 1.433 0.0141 1.433 0.0141 +RLJ O14 C16 SINGLE n 1.372 0.0112 1.372 0.0112 +RLJ C16 C17 DOUBLE y 1.385 0.0121 1.385 0.0121 +RLJ C16 C21 SINGLE y 1.385 0.0121 1.385 0.0121 +RLJ C17 C18 SINGLE y 1.380 0.0100 1.380 0.0100 +RLJ C18 C19 DOUBLE y 1.390 0.0100 1.390 0.0100 +RLJ C19 C20 SINGLE y 1.390 0.0100 1.390 0.0100 +RLJ C19 C22 SINGLE n 1.440 0.0107 1.440 0.0107 +RLJ C20 C21 DOUBLE y 1.380 0.0100 1.380 0.0100 +RLJ C22 N22 TRIPLE n 1.143 0.0104 1.143 0.0104 +RLJ C1 H1 SINGLE n 1.085 0.0150 0.942 0.0140 +RLJ C2 H2 SINGLE n 1.085 0.0150 0.940 0.0176 +RLJ C6 H6 SINGLE n 1.085 0.0150 0.941 0.0133 +RLJ N9 HN9 SINGLE n 1.013 0.0120 0.879 0.0200 +RLJ O11 HO11 SINGLE n 0.972 0.0180 0.840 0.0200 +RLJ C12 H12 SINGLE n 1.092 0.0100 0.972 0.0176 +RLJ C12 H12A SINGLE n 1.092 0.0100 0.972 0.0176 +RLJ C12 H12B SINGLE n 1.092 0.0100 0.972 0.0176 +RLJ C13 H13 SINGLE n 1.092 0.0100 0.980 0.0161 +RLJ C13 H13A SINGLE n 1.092 0.0100 0.980 0.0161 +RLJ C17 H17 SINGLE n 1.085 0.0150 0.943 0.0166 +RLJ C18 H18 SINGLE n 1.085 0.0150 0.942 0.0182 +RLJ C20 H20 SINGLE n 1.085 0.0150 0.942 0.0182 +RLJ C21 H21 SINGLE n 1.085 0.0150 0.943 0.0166 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -123,76 +171,77 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RLJ C2 C1 C5 120.309 1.50 -RLJ C2 C1 H1 119.946 1.50 -RLJ C5 C1 H1 119.745 1.50 -RLJ C1 C2 C3 120.193 1.50 -RLJ C1 C2 H2 119.696 1.50 -RLJ C3 C2 H2 120.110 1.50 -RLJ C2 C3 C4 120.082 1.50 -RLJ C2 C3 C8 119.845 1.50 -RLJ C4 C3 C8 120.073 1.54 -RLJ C3 C4 C6 118.813 1.50 -RLJ C3 C4 C7 121.273 1.50 -RLJ C6 C4 C7 119.913 1.50 -RLJ C1 C5 C6 119.808 1.50 -RLJ C1 C5 N9 120.255 3.00 -RLJ C6 C5 N9 119.942 3.00 -RLJ C4 C6 C5 120.789 1.50 -RLJ C4 C6 H6 119.360 1.50 -RLJ C5 C6 H6 119.851 1.50 -RLJ F1 C7 F2 105.974 1.50 -RLJ F1 C7 F3 105.974 1.50 -RLJ F1 C7 C4 112.758 1.50 -RLJ F2 C7 F3 105.974 1.50 -RLJ F2 C7 C4 112.758 1.50 -RLJ F3 C7 C4 112.758 1.50 -RLJ C3 C8 N8 177.968 1.50 -RLJ C5 N9 C10 127.405 2.00 -RLJ C5 N9 HN9 115.908 1.69 -RLJ C10 N9 HN9 116.687 1.78 -RLJ N9 C10 O10 123.040 1.50 -RLJ N9 C10 C11 115.776 1.98 -RLJ O10 C10 C11 121.184 3.00 -RLJ C10 C11 O11 111.272 2.01 -RLJ C10 C11 C12 109.280 2.11 -RLJ C10 C11 C13 111.511 2.91 -RLJ O11 C11 C12 108.031 2.01 -RLJ O11 C11 C13 109.482 3.00 -RLJ C12 C11 C13 111.094 2.85 -RLJ C11 O11 HO11 109.172 2.84 -RLJ C11 C12 H12 109.538 1.50 -RLJ C11 C12 H12A 109.538 1.50 -RLJ C11 C12 H12B 109.538 1.50 -RLJ H12 C12 H12A 109.441 1.50 -RLJ H12 C12 H12B 109.441 1.50 -RLJ H12A C12 H12B 109.441 1.50 -RLJ C11 C13 O14 107.754 2.90 -RLJ C11 C13 H13 109.155 1.50 -RLJ C11 C13 H13A 109.155 1.50 -RLJ O14 C13 H13 110.003 1.50 -RLJ O14 C13 H13A 110.003 1.50 -RLJ H13 C13 H13A 108.500 1.50 -RLJ C13 O14 C16 117.464 1.77 -RLJ O14 C16 C17 120.040 3.00 -RLJ O14 C16 C21 120.040 3.00 -RLJ C17 C16 C21 119.919 1.50 -RLJ C16 C17 C18 119.776 1.50 -RLJ C16 C17 H17 120.098 1.50 -RLJ C18 C17 H17 120.135 1.50 -RLJ C17 C18 C19 120.226 1.50 -RLJ C17 C18 H18 119.496 1.50 -RLJ C19 C18 H18 120.278 1.50 -RLJ C18 C19 C20 120.047 1.50 -RLJ C18 C19 C22 119.981 1.50 -RLJ C20 C19 C22 119.981 1.50 -RLJ C19 C20 C21 120.226 1.50 -RLJ C19 C20 H20 120.278 1.50 -RLJ C21 C20 H20 119.496 1.50 -RLJ C16 C21 C20 119.776 1.50 -RLJ C16 C21 H21 120.098 1.50 -RLJ C20 C21 H21 120.135 1.50 -RLJ C19 C22 N22 177.968 1.50 +RLJ C2 C1 C5 120.584 1.50 +RLJ C2 C1 H1 119.820 1.50 +RLJ C5 C1 H1 119.597 1.50 +RLJ C1 C2 C3 120.578 1.50 +RLJ C1 C2 H2 119.483 1.50 +RLJ C3 C2 H2 119.939 1.50 +RLJ C2 C3 C4 119.628 1.50 +RLJ C2 C3 C8 119.153 1.68 +RLJ C4 C3 C8 121.219 1.50 +RLJ C3 C4 C6 118.674 1.50 +RLJ C3 C4 C7 121.172 1.50 +RLJ C6 C4 C7 120.153 1.50 +RLJ C1 C5 C6 120.085 1.50 +RLJ C1 C5 N9 120.176 3.00 +RLJ C6 C5 N9 119.740 3.00 +RLJ C4 C6 C5 120.452 1.50 +RLJ C4 C6 H6 119.933 1.50 +RLJ C5 C6 H6 119.615 1.50 +RLJ F1 C7 F2 105.767 3.00 +RLJ F1 C7 F3 105.767 3.00 +RLJ F1 C7 C4 112.688 1.50 +RLJ F2 C7 F3 105.767 3.00 +RLJ F2 C7 C4 112.688 1.50 +RLJ F3 C7 C4 112.688 1.50 +RLJ C3 C8 N8 180.000 3.00 +RLJ C5 N9 C10 128.218 1.50 +RLJ C5 N9 HN9 116.628 3.00 +RLJ C10 N9 HN9 115.154 3.00 +RLJ N9 C10 O10 125.029 1.50 +RLJ N9 C10 C11 114.374 1.50 +RLJ O10 C10 C11 120.598 1.50 +RLJ C10 C11 O11 109.068 1.50 +RLJ C10 C11 C12 108.127 1.60 +RLJ C10 C11 C13 111.339 3.00 +RLJ O11 C11 C12 108.642 3.00 +RLJ O11 C11 C13 109.581 3.00 +RLJ C12 C11 C13 110.837 3.00 +RLJ C11 O11 HO11 109.129 3.00 +RLJ C11 C12 H12 109.695 2.12 +RLJ C11 C12 H12A 109.695 2.12 +RLJ C11 C12 H12B 109.695 2.12 +RLJ H12 C12 H12A 109.423 1.92 +RLJ H12 C12 H12B 109.423 1.92 +RLJ H12A C12 H12B 109.423 1.92 +RLJ C11 C13 O14 107.825 3.00 +RLJ C11 C13 H13 109.091 1.59 +RLJ C11 C13 H13A 109.091 1.59 +RLJ O14 C13 H13 109.984 1.50 +RLJ O14 C13 H13A 109.984 1.50 +RLJ H13 C13 H13A 108.451 2.30 +RLJ C13 O14 C16 117.354 3.00 +RLJ O14 C16 C17 120.036 3.00 +RLJ O14 C16 C21 120.036 3.00 +RLJ C17 C16 C21 119.928 1.50 +RLJ C16 C17 C18 119.783 1.50 +RLJ C16 C17 H17 120.087 1.50 +RLJ C18 C17 H17 120.135 1.50 +RLJ C17 C18 C19 120.228 1.50 +RLJ C17 C18 H18 119.511 1.50 +RLJ C19 C18 H18 120.260 1.50 +RLJ C18 C19 C20 120.042 1.50 +RLJ C18 C19 C22 119.979 1.50 +RLJ C20 C19 C22 119.979 1.50 +RLJ C19 C20 C21 120.228 1.50 +RLJ C19 C20 H20 120.260 1.50 +RLJ C21 C20 H20 119.511 1.50 +RLJ C16 C21 C20 119.783 1.50 +RLJ C16 C21 H21 120.087 1.50 +RLJ C20 C21 H21 120.135 1.50 +RLJ C19 C22 N22 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -203,29 +252,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RLJ const_21 C5 C1 C2 C3 0.000 10.0 2 -RLJ const_42 C2 C1 C5 N9 180.000 10.0 2 -RLJ sp2_sp2_7 O10 C10 N9 C5 0.000 5.0 2 -RLJ sp2_sp3_7 N9 C10 C11 O11 0.000 10.0 6 -RLJ sp3_sp3_1 C10 C11 O11 HO11 180.000 10.0 3 -RLJ sp3_sp3_4 C10 C11 C12 H12 180.000 10.0 3 -RLJ sp3_sp3_13 C10 C11 C13 O14 180.000 10.0 3 -RLJ sp3_sp3_22 C11 C13 O14 C16 180.000 10.0 3 -RLJ sp2_sp2_9 C17 C16 O14 C13 180.000 5.0 2 -RLJ const_sp2_sp2_3 O14 C16 C17 C18 180.000 5.0 2 -RLJ const_47 O14 C16 C21 C20 180.000 10.0 2 -RLJ const_sp2_sp2_5 C16 C17 C18 C19 0.000 5.0 2 -RLJ const_10 C17 C18 C19 C22 180.000 10.0 2 -RLJ const_15 C22 C19 C20 C21 180.000 10.0 2 -RLJ other_tor_3 N22 C22 C19 C18 90.000 10.0 1 -RLJ const_17 C19 C20 C21 C16 0.000 10.0 2 -RLJ const_26 C1 C2 C3 C8 180.000 10.0 2 -RLJ other_tor_1 N8 C8 C3 C2 90.000 10.0 1 -RLJ const_32 C8 C3 C4 C7 0.000 10.0 2 -RLJ const_35 C7 C4 C6 C5 180.000 10.0 2 -RLJ sp2_sp3_1 C3 C4 C7 F1 150.000 10.0 6 -RLJ sp2_sp2_1 C1 C5 N9 C10 180.000 5.0 2 -RLJ const_39 N9 C5 C6 C4 180.000 10.0 2 +RLJ const_0 C5 C1 C2 C3 0.000 0.0 1 +RLJ const_1 C2 C1 C5 N9 180.000 0.0 1 +RLJ sp2_sp2_1 O10 C10 N9 C5 0.000 5.0 2 +RLJ sp2_sp3_1 N9 C10 C11 O11 0.000 20.0 6 +RLJ sp3_sp3_1 C10 C11 O11 HO11 180.000 10.0 3 +RLJ sp3_sp3_2 C10 C11 C12 H12 180.000 10.0 3 +RLJ sp3_sp3_3 C10 C11 C13 O14 180.000 10.0 3 +RLJ sp2_sp3_2 C11 C13 O14 C16 180.000 20.0 3 +RLJ sp2_sp2_2 C17 C16 O14 C13 180.000 5.0 2 +RLJ const_2 O14 C16 C17 C18 180.000 0.0 1 +RLJ const_3 O14 C16 C21 C20 180.000 0.0 1 +RLJ const_4 C16 C17 C18 C19 0.000 0.0 1 +RLJ const_5 C17 C18 C19 C22 180.000 0.0 1 +RLJ const_6 C22 C19 C20 C21 180.000 0.0 1 +RLJ const_7 C19 C20 C21 C16 0.000 0.0 1 +RLJ const_8 C1 C2 C3 C8 180.000 0.0 1 +RLJ const_9 C8 C3 C4 C7 0.000 0.0 1 +RLJ const_10 C7 C4 C6 C5 180.000 0.0 1 +RLJ sp2_sp3_3 C3 C4 C7 F1 150.000 20.0 6 +RLJ sp2_sp2_3 C1 C5 N9 C10 180.000 5.0 2 +RLJ const_11 N9 C5 C6 C4 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -234,64 +282,85 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -RLJ chir_1 C7 F1 F2 F3 both -RLJ chir_2 C11 O11 C10 C13 positive +RLJ chir_1 C11 O11 C10 C13 positive +RLJ chir_2 C7 F1 F2 F3 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RLJ plan-1 C1 0.020 -RLJ plan-1 C2 0.020 -RLJ plan-1 C3 0.020 -RLJ plan-1 C4 0.020 -RLJ plan-1 C5 0.020 -RLJ plan-1 C6 0.020 -RLJ plan-1 C7 0.020 -RLJ plan-1 C8 0.020 -RLJ plan-1 H1 0.020 -RLJ plan-1 H2 0.020 -RLJ plan-1 H6 0.020 -RLJ plan-1 N9 0.020 -RLJ plan-2 C16 0.020 -RLJ plan-2 C17 0.020 -RLJ plan-2 C18 0.020 -RLJ plan-2 C19 0.020 -RLJ plan-2 C20 0.020 -RLJ plan-2 C21 0.020 -RLJ plan-2 C22 0.020 -RLJ plan-2 H17 0.020 -RLJ plan-2 H18 0.020 -RLJ plan-2 H20 0.020 -RLJ plan-2 H21 0.020 -RLJ plan-2 O14 0.020 -RLJ plan-3 C10 0.020 -RLJ plan-3 C5 0.020 -RLJ plan-3 HN9 0.020 -RLJ plan-3 N9 0.020 -RLJ plan-4 C10 0.020 -RLJ plan-4 C11 0.020 -RLJ plan-4 N9 0.020 -RLJ plan-4 O10 0.020 +RLJ plan-1 C1 0.020 +RLJ plan-1 C2 0.020 +RLJ plan-1 C3 0.020 +RLJ plan-1 C4 0.020 +RLJ plan-1 C5 0.020 +RLJ plan-1 C6 0.020 +RLJ plan-1 C7 0.020 +RLJ plan-1 C8 0.020 +RLJ plan-1 H1 0.020 +RLJ plan-1 H2 0.020 +RLJ plan-1 H6 0.020 +RLJ plan-1 N9 0.020 +RLJ plan-2 C16 0.020 +RLJ plan-2 C17 0.020 +RLJ plan-2 C18 0.020 +RLJ plan-2 C19 0.020 +RLJ plan-2 C20 0.020 +RLJ plan-2 C21 0.020 +RLJ plan-2 C22 0.020 +RLJ plan-2 H17 0.020 +RLJ plan-2 H18 0.020 +RLJ plan-2 H20 0.020 +RLJ plan-2 H21 0.020 +RLJ plan-2 O14 0.020 +RLJ plan-3 C10 0.020 +RLJ plan-3 C5 0.020 +RLJ plan-3 HN9 0.020 +RLJ plan-3 N9 0.020 +RLJ plan-4 C10 0.020 +RLJ plan-4 C11 0.020 +RLJ plan-4 N9 0.020 +RLJ plan-4 O10 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RLJ ring-1 C1 YES +RLJ ring-1 C2 YES +RLJ ring-1 C3 YES +RLJ ring-1 C4 YES +RLJ ring-1 C5 YES +RLJ ring-1 C6 YES +RLJ ring-2 C16 YES +RLJ ring-2 C17 YES +RLJ ring-2 C18 YES +RLJ ring-2 C19 YES +RLJ ring-2 C20 YES +RLJ ring-2 C21 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -RLJ SMILES ACDLabs 12.01 FC(F)(F)c1cc(ccc1C#N)NC(=O)C(O)(COc2ccc(C#N)cc2)C -RLJ SMILES_CANONICAL CACTVS 3.370 C[C@](O)(COc1ccc(cc1)C#N)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F -RLJ SMILES CACTVS 3.370 C[C](O)(COc1ccc(cc1)C#N)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F -RLJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 C[C@](COc1ccc(cc1)C#N)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O -RLJ SMILES "OpenEye OEToolkits" 1.7.2 CC(COc1ccc(cc1)C#N)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O -RLJ InChI InChI 1.03 InChI=1S/C19H14F3N3O3/c1-18(27,11-28-15-6-2-12(9-23)3-7-15)17(26)25-14-5-4-13(10-24)16(8-14)19(20,21)22/h2-8,27H,11H2,1H3,(H,25,26)/t18-/m0/s1 -RLJ InChIKey InChI 1.03 JNGVJMBLXIUVRD-SFHVURJKSA-N +RLJ SMILES ACDLabs 12.01 "FC(F)(F)c1cc(ccc1C#N)NC(=O)C(O)(COc2ccc(C#N)cc2)C" +RLJ SMILES_CANONICAL CACTVS 3.370 "C[C@](O)(COc1ccc(cc1)C#N)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F" +RLJ SMILES CACTVS 3.370 "C[C](O)(COc1ccc(cc1)C#N)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F" +RLJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C[C@](COc1ccc(cc1)C#N)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O" +RLJ SMILES "OpenEye OEToolkits" 1.7.2 "CC(COc1ccc(cc1)C#N)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O" +RLJ InChI InChI 1.03 "InChI=1S/C19H14F3N3O3/c1-18(27,11-28-15-6-2-12(9-23)3-7-15)17(26)25-14-5-4-13(10-24)16(8-14)19(20,21)22/h2-8,27H,11H2,1H3,(H,25,26)/t18-/m0/s1" +RLJ InChIKey InChI 1.03 JNGVJMBLXIUVRD-SFHVURJKSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RLJ acedrg 243 "dictionary generator" -RLJ acedrg_database 11 "data source" -RLJ rdkit 2017.03.2 "Chemoinformatics tool" -RLJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RLJ acedrg 326 "dictionary generator" +RLJ acedrg_database 12 "data source" +RLJ rdkit 2023.03.3 "Chemoinformatics tool" +RLJ servalcat 0.4.120 'optimization tool' diff --git a/r/RLL.cif b/r/RLL.cif index 8142b4a20..ef03ed6fd 100644 --- a/r/RLL.cif +++ b/r/RLL.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,127 +7,182 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RLL RLL (2S)-3-[(4-cyanonaphthalen-1-yl)oxy]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide NON-POLYMER 48 32 . -# +RLL RLL "(2S)-3-[(4-cyanonaphthalen-1-yl)oxy]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide" NON-POLYMER 48 32 . + data_comp_RLL -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RLL CAA C CH3 0 30.107 -1.044 2.518 -RLL NAB N NSP 0 23.414 5.984 5.233 -RLL NAC N NSP 0 26.890 1.184 11.761 -RLL OAD O O 0 28.067 0.670 1.816 -RLL OAE O OH1 0 31.152 0.900 3.384 -RLL FAF F F 0 24.931 1.279 6.159 -RLL FAG F F 0 24.499 3.169 7.008 -RLL FAH F F 0 23.378 2.466 5.347 -RLL CAI C CSP 0 24.288 5.330 4.874 -RLL CAJ C CSP 0 27.383 1.169 10.723 -RLL CAK C CR16 0 28.140 4.717 8.371 -RLL CAL C CR16 0 28.754 4.603 7.114 -RLL CAM C CR16 0 27.440 4.397 3.147 -RLL CAN C CR16 0 26.344 5.115 3.580 -RLL CAO C CR16 0 28.385 -0.128 8.912 -RLL CAP C CR16 0 28.993 -0.231 7.669 -RLL CAQ C CR16 0 27.895 3.606 9.124 -RLL CAR C CR16 0 29.116 3.374 6.629 -RLL CAS C CR16 0 26.717 2.497 4.440 -RLL CAT C CH2 0 29.462 -0.158 4.754 -RLL NAU N NH1 0 28.770 2.379 3.110 -RLL OAV O O2 0 29.823 0.872 5.694 -RLL CAW C C 0 28.828 1.101 2.674 -RLL CAX C CR6 0 27.633 3.087 3.569 -RLL CAY C CR6 0 25.416 4.539 4.449 -RLL CAZ C CR6 0 28.010 1.101 9.428 -RLL CBA C CR6 0 29.233 0.890 6.910 -RLL CBB C CR6 0 25.595 3.201 4.897 -RLL CBC C CR66 0 28.247 2.308 8.672 -RLL CBD C CR66 0 28.872 2.194 7.390 -RLL CBE C CT 0 29.888 0.227 3.336 -RLL CBF C CT 0 24.610 2.532 5.845 -RLL HAA H H 0 30.294 -0.809 1.593 -RLL HAAA H H 0 29.308 -1.598 2.557 -RLL HAAB H H 0 30.861 -1.539 2.884 -RLL HOAE H H 0 31.399 1.130 2.603 -RLL HAK H H 0 27.895 5.568 8.697 -RLL HAL H H 0 28.919 5.378 6.600 -RLL HAM H H 0 28.059 4.794 2.560 -RLL HAN H H 0 26.225 5.995 3.286 -RLL HAO H H 0 28.227 -0.917 9.414 -RLL HAP H H 0 29.236 -1.079 7.346 -RLL HAQ H H 0 27.480 3.709 9.967 -RLL HAR H H 0 29.525 3.317 5.785 -RLL HAS H H 0 26.857 1.610 4.723 -RLL HAT H H 0 28.490 -0.304 4.771 -RLL HATA H H 0 29.903 -1.000 5.005 -RLL HNAU H H 0 29.518 2.834 3.099 +RLL CAA CAA C CH3 0 0.611 1.213 -2.334 +RLL NAB NAB N NSP 0 -8.853 -0.333 1.365 +RLL NAC NAC N NSP 0 6.276 0.647 4.470 +RLL OAD OAD O O 0 -1.913 -0.109 -2.336 +RLL OAE OAE O OH1 0 0.237 1.605 -0.104 +RLL FAF FAF F F 0 -7.132 -2.601 -0.624 +RLL FAG FAG F F 0 -6.023 -2.102 -2.323 +RLL FAH FAH F F 0 -7.712 -0.965 -1.855 +RLL CAI CAI C CSP 0 -7.764 -0.179 1.055 +RLL CAJ CAJ C CSP 0 5.558 0.416 3.606 +RLL CAK CAK C CR16 0 6.990 -0.454 -0.354 +RLL CAL CAL C CR16 0 6.074 -0.730 -1.375 +RLL CAM CAM C CR16 0 -4.280 1.092 1.106 +RLL CAN CAN C CR16 0 -5.602 0.872 1.432 +RLL CAO CAO C CR16 0 3.301 0.128 2.758 +RLL CAP CAP C CR16 0 2.401 -0.145 1.750 +RLL CAQ CAQ C CR16 0 6.556 -0.176 0.904 +RLL CAR CAR C CR16 0 4.731 -0.723 -1.122 +RLL CAS CAS C CR16 0 -4.507 -0.396 -0.769 +RLL CAT CAT C CH2 0 0.633 -0.760 -0.678 +RLL NAU NAU N NH1 0 -2.340 0.756 -0.259 +RLL OAV OAV O O 0 2.077 -0.707 -0.613 +RLL CAW CAW C C 0 -1.526 0.400 -1.296 +RLL CAX CAX C CR6 0 -3.713 0.475 -0.006 +RLL CAY CAY C CR6 0 -6.389 0.015 0.664 +RLL CAZ CAZ C CR6 0 4.655 0.126 2.520 +RLL CBA CBA C CR6 0 2.841 -0.425 0.476 +RLL CBB CBB C CR6 0 -5.836 -0.631 -0.455 +RLL CBC CBC C CR66 0 5.171 -0.157 1.223 +RLL CBD CBD C CR66 0 4.243 -0.438 0.181 +RLL CBE CBE C CT 0 0.004 0.601 -1.063 +RLL CBF CBF C CT 0 -6.670 -1.562 -1.300 +RLL HAA HAA H H 0 0.547 0.585 -3.074 +RLL HAAA HAAA H H 0 1.546 1.430 -2.178 +RLL HAAB HAAB H H 0 0.129 2.026 -2.563 +RLL HOAE HOAE H H 0 0.138 1.352 0.692 +RLL HAK HAK H H 0 7.916 -0.461 -0.541 +RLL HAL HAL H H 0 6.386 -0.921 -2.245 +RLL HAM HAM H H 0 -3.763 1.677 1.633 +RLL HAN HAN H H 0 -5.972 1.304 2.180 +RLL HAO HAO H H 0 2.973 0.316 3.619 +RLL HAP HAP H H 0 1.482 -0.135 1.946 +RLL HAQ HAQ H H 0 7.192 0.006 1.577 +RLL HAR HAR H H 0 4.134 -0.912 -1.822 +RLL HAS HAS H H 0 -4.129 -0.823 -1.514 +RLL HAT HAT H H 0 0.261 -1.051 0.179 +RLL HATA HATA H H 0 0.364 -1.425 -1.346 +RLL HNAU HNAU H H 0 -1.954 1.268 0.338 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RLL CAA C(CCCO)(H)3 +RLL NAB N(CC[6a]) +RLL NAC N(CC[6a]) +RLL OAD O(CCN) +RLL OAE O(CC3)(H) +RLL FAF F(CC[6a]FF) +RLL FAG F(CC[6a]FF) +RLL FAH F(CC[6a]FF) +RLL CAI C(C[6a]C[6a]2)(N) +RLL CAJ C(C[6a]C[6a,6a]C[6a])(N) +RLL CAK C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RLL CAL C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RLL CAM C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +RLL CAN C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +RLL CAO C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(H){1|O<2>,2|C<3>} +RLL CAP C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(H){1|C<2>,2|C<3>} +RLL CAQ C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +RLL CAR C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +RLL CAS C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +RLL CAT C(OC[6a])(CCCO)(H)2 +RLL NAU N(C[6a]C[6a]2)(CCO)(H) +RLL OAV O(C[6a]C[6a,6a]C[6a])(CCHH) +RLL CAW C(NC[6a]H)(CCCO)(O) +RLL CAX C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|C<4>,1|H<1>} +RLL CAY C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +RLL CAZ C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CN){2|H<1>,3|C<3>} +RLL CBA C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OC){2|H<1>,3|C<3>} +RLL CBB C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CF3){1|C<3>,1|H<1>,1|N<3>} +RLL CBC C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){1|O<2>,2|C<3>,3|H<1>} +RLL CBD C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<2>,2|C<3>,3|H<1>} +RLL CBE C(CHHO)(CH3)(CNO)(OH) +RLL CBF C(C[6a]C[6a]2)(F)3 +RLL HAA H(CCHH) +RLL HAAA H(CCHH) +RLL HAAB H(CCHH) +RLL HOAE H(OC) +RLL HAK H(C[6a]C[6a]2) +RLL HAL H(C[6a]C[6a]2) +RLL HAM H(C[6a]C[6a]2) +RLL HAN H(C[6a]C[6a]2) +RLL HAO H(C[6a]C[6a]2) +RLL HAP H(C[6a]C[6a]2) +RLL HAQ H(C[6a]C[6a,6a]C[6a]) +RLL HAR H(C[6a]C[6a,6a]C[6a]) +RLL HAS H(C[6a]C[6a]2) +RLL HAT H(CCHO) +RLL HATA H(CCHO) +RLL HNAU H(NC[6a]C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RLL CAA CBE SINGLE n 1.524 0.0114 1.524 0.0114 -RLL NAB CAI TRIPLE n 1.149 0.0200 1.149 0.0200 -RLL NAC CAJ TRIPLE n 1.149 0.0200 1.149 0.0200 -RLL OAD CAW DOUBLE n 1.223 0.0143 1.223 0.0143 -RLL OAE CBE SINGLE n 1.428 0.0167 1.428 0.0167 -RLL FAF CBF SINGLE n 1.329 0.0183 1.329 0.0183 -RLL FAG CBF SINGLE n 1.329 0.0183 1.329 0.0183 -RLL FAH CBF SINGLE n 1.329 0.0183 1.329 0.0183 -RLL CAI CAY SINGLE n 1.440 0.0102 1.440 0.0102 -RLL CAJ CAZ SINGLE n 1.440 0.0100 1.440 0.0100 -RLL CAK CAL DOUBLE y 1.402 0.0131 1.402 0.0131 -RLL CAK CAQ SINGLE y 1.361 0.0108 1.361 0.0108 -RLL CAL CAR SINGLE y 1.367 0.0105 1.367 0.0105 -RLL CAM CAN DOUBLE y 1.377 0.0100 1.377 0.0100 -RLL CAM CAX SINGLE y 1.388 0.0100 1.388 0.0100 -RLL CAN CAY SINGLE y 1.392 0.0100 1.392 0.0100 -RLL CAO CAP SINGLE y 1.385 0.0100 1.385 0.0100 -RLL CAO CAZ DOUBLE y 1.382 0.0100 1.382 0.0100 -RLL CAP CBA DOUBLE y 1.369 0.0100 1.369 0.0100 -RLL CAQ CBC DOUBLE y 1.409 0.0119 1.409 0.0119 -RLL CAR CBD DOUBLE y 1.415 0.0122 1.415 0.0122 -RLL CAS CAX DOUBLE y 1.391 0.0100 1.391 0.0100 -RLL CAS CBB SINGLE y 1.393 0.0100 1.393 0.0100 -RLL CAT OAV SINGLE n 1.436 0.0106 1.436 0.0106 -RLL CAT CBE SINGLE n 1.516 0.0194 1.516 0.0194 -RLL NAU CAW SINGLE n 1.350 0.0120 1.350 0.0120 -RLL NAU CAX SINGLE n 1.414 0.0100 1.414 0.0100 -RLL OAV CBA SINGLE n 1.347 0.0100 1.347 0.0100 -RLL CAW CBE SINGLE n 1.516 0.0124 1.516 0.0124 -RLL CAY CBB DOUBLE y 1.400 0.0153 1.400 0.0153 -RLL CAZ CBC SINGLE y 1.437 0.0100 1.437 0.0100 -RLL CBA CBD SINGLE y 1.427 0.0100 1.427 0.0100 -RLL CBB CBF SINGLE n 1.509 0.0138 1.509 0.0138 -RLL CBC CBD SINGLE y 1.421 0.0100 1.421 0.0100 -RLL CAA HAA SINGLE n 1.089 0.0100 0.973 0.0141 -RLL CAA HAAA SINGLE n 1.089 0.0100 0.973 0.0141 -RLL CAA HAAB SINGLE n 1.089 0.0100 0.973 0.0141 -RLL OAE HOAE SINGLE n 0.970 0.0120 0.848 0.0200 -RLL CAK HAK SINGLE n 1.082 0.0130 0.944 0.0184 -RLL CAL HAL SINGLE n 1.082 0.0130 0.944 0.0184 -RLL CAM HAM SINGLE n 1.082 0.0130 0.941 0.0138 -RLL CAN HAN SINGLE n 1.082 0.0130 0.936 0.0143 -RLL CAO HAO SINGLE n 1.082 0.0130 0.948 0.0200 -RLL CAP HAP SINGLE n 1.082 0.0130 0.940 0.0139 -RLL CAQ HAQ SINGLE n 1.082 0.0130 0.947 0.0180 -RLL CAR HAR SINGLE n 1.082 0.0130 0.941 0.0145 -RLL CAS HAS SINGLE n 1.082 0.0130 0.942 0.0139 -RLL CAT HAT SINGLE n 1.089 0.0100 0.982 0.0153 -RLL CAT HATA SINGLE n 1.089 0.0100 0.982 0.0153 -RLL NAU HNAU SINGLE n 1.016 0.0100 0.874 0.0200 +RLL CAA CBE SINGLE n 1.528 0.0127 1.528 0.0127 +RLL NAB CAI TRIPLE n 1.143 0.0104 1.143 0.0104 +RLL NAC CAJ TRIPLE n 1.147 0.0187 1.147 0.0187 +RLL OAD CAW DOUBLE n 1.218 0.0100 1.218 0.0100 +RLL OAE CBE SINGLE n 1.404 0.0100 1.404 0.0100 +RLL FAF CBF SINGLE n 1.323 0.0200 1.323 0.0200 +RLL FAG CBF SINGLE n 1.323 0.0200 1.323 0.0200 +RLL FAH CBF SINGLE n 1.323 0.0200 1.323 0.0200 +RLL CAI CAY SINGLE n 1.442 0.0100 1.442 0.0100 +RLL CAJ CAZ SINGLE n 1.442 0.0100 1.442 0.0100 +RLL CAK CAL DOUBLE y 1.402 0.0144 1.402 0.0144 +RLL CAK CAQ SINGLE y 1.361 0.0100 1.361 0.0100 +RLL CAL CAR SINGLE y 1.368 0.0123 1.368 0.0123 +RLL CAM CAN DOUBLE y 1.381 0.0100 1.381 0.0100 +RLL CAM CAX SINGLE y 1.391 0.0100 1.391 0.0100 +RLL CAN CAY SINGLE y 1.396 0.0100 1.396 0.0100 +RLL CAO CAP SINGLE y 1.379 0.0100 1.379 0.0100 +RLL CAO CAZ DOUBLE y 1.377 0.0100 1.377 0.0100 +RLL CAP CBA DOUBLE y 1.368 0.0100 1.368 0.0100 +RLL CAQ CBC DOUBLE y 1.419 0.0100 1.419 0.0100 +RLL CAR CBD DOUBLE y 1.416 0.0110 1.416 0.0110 +RLL CAS CAX DOUBLE y 1.399 0.0100 1.399 0.0100 +RLL CAS CBB SINGLE y 1.381 0.0100 1.381 0.0100 +RLL CAT OAV SINGLE n 1.433 0.0141 1.433 0.0141 +RLL CAT CBE SINGLE n 1.522 0.0200 1.522 0.0200 +RLL NAU CAW SINGLE n 1.355 0.0100 1.355 0.0100 +RLL NAU CAX SINGLE n 1.414 0.0100 1.414 0.0100 +RLL OAV CBA SINGLE n 1.350 0.0100 1.350 0.0100 +RLL CAW CBE SINGLE n 1.523 0.0184 1.523 0.0184 +RLL CAY CBB DOUBLE y 1.401 0.0100 1.401 0.0100 +RLL CAZ CBC SINGLE y 1.424 0.0134 1.424 0.0134 +RLL CBA CBD SINGLE y 1.427 0.0102 1.427 0.0102 +RLL CBB CBF SINGLE n 1.502 0.0100 1.502 0.0100 +RLL CBC CBD SINGLE y 1.421 0.0127 1.421 0.0127 +RLL CAA HAA SINGLE n 1.092 0.0100 0.972 0.0176 +RLL CAA HAAA SINGLE n 1.092 0.0100 0.972 0.0176 +RLL CAA HAAB SINGLE n 1.092 0.0100 0.972 0.0176 +RLL OAE HOAE SINGLE n 0.972 0.0180 0.840 0.0200 +RLL CAK HAK SINGLE n 1.085 0.0150 0.944 0.0200 +RLL CAL HAL SINGLE n 1.085 0.0150 0.944 0.0200 +RLL CAM HAM SINGLE n 1.085 0.0150 0.942 0.0140 +RLL CAN HAN SINGLE n 1.085 0.0150 0.940 0.0176 +RLL CAO HAO SINGLE n 1.085 0.0150 0.941 0.0161 +RLL CAP HAP SINGLE n 1.085 0.0150 0.941 0.0159 +RLL CAQ HAQ SINGLE n 1.085 0.0150 0.944 0.0132 +RLL CAR HAR SINGLE n 1.085 0.0150 0.941 0.0145 +RLL CAS HAS SINGLE n 1.085 0.0150 0.941 0.0133 +RLL CAT HAT SINGLE n 1.092 0.0100 0.980 0.0161 +RLL CAT HATA SINGLE n 1.092 0.0100 0.980 0.0161 +RLL NAU HNAU SINGLE n 1.013 0.0120 0.879 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -136,88 +190,89 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RLL CBE CAA HAA 109.538 1.50 -RLL CBE CAA HAAA 109.538 1.50 -RLL CBE CAA HAAB 109.538 1.50 -RLL HAA CAA HAAA 109.441 1.50 -RLL HAA CAA HAAB 109.441 1.50 -RLL HAAA CAA HAAB 109.441 1.50 -RLL CBE OAE HOAE 109.172 2.84 -RLL NAB CAI CAY 177.968 1.50 -RLL NAC CAJ CAZ 177.968 1.50 -RLL CAL CAK CAQ 120.407 1.50 -RLL CAL CAK HAK 119.768 1.50 -RLL CAQ CAK HAK 119.825 1.50 -RLL CAK CAL CAR 120.407 1.50 -RLL CAK CAL HAL 119.768 1.50 -RLL CAR CAL HAL 119.825 1.50 -RLL CAN CAM CAX 120.309 1.50 -RLL CAN CAM HAM 119.946 1.50 -RLL CAX CAM HAM 119.745 1.50 -RLL CAM CAN CAY 120.193 1.50 -RLL CAM CAN HAN 119.696 1.50 -RLL CAY CAN HAN 120.110 1.50 -RLL CAP CAO CAZ 120.719 1.50 -RLL CAP CAO HAO 119.297 1.50 -RLL CAZ CAO HAO 119.984 1.50 -RLL CAO CAP CBA 120.154 1.50 -RLL CAO CAP HAP 119.734 1.50 -RLL CBA CAP HAP 120.112 1.50 -RLL CAK CAQ CBC 121.253 1.50 -RLL CAK CAQ HAQ 119.492 1.50 -RLL CBC CAQ HAQ 119.256 1.50 -RLL CAL CAR CBD 120.401 1.50 -RLL CAL CAR HAR 119.750 1.50 -RLL CBD CAR HAR 119.849 1.50 -RLL CAX CAS CBB 120.789 1.50 -RLL CAX CAS HAS 119.851 1.50 -RLL CBB CAS HAS 119.360 1.50 -RLL OAV CAT CBE 107.754 2.90 -RLL OAV CAT HAT 110.003 1.50 -RLL OAV CAT HATA 110.003 1.50 -RLL CBE CAT HAT 109.155 1.50 -RLL CBE CAT HATA 109.155 1.50 -RLL HAT CAT HATA 108.500 1.50 -RLL CAW NAU CAX 127.405 2.00 -RLL CAW NAU HNAU 116.687 1.78 -RLL CAX NAU HNAU 115.908 1.69 -RLL CAT OAV CBA 117.750 1.50 -RLL OAD CAW NAU 123.040 1.50 -RLL OAD CAW CBE 121.184 3.00 -RLL NAU CAW CBE 115.776 1.98 -RLL CAM CAX CAS 119.808 1.50 -RLL CAM CAX NAU 120.255 3.00 -RLL CAS CAX NAU 119.942 3.00 -RLL CAI CAY CAN 119.845 1.50 -RLL CAI CAY CBB 120.073 1.54 -RLL CAN CAY CBB 120.082 1.50 -RLL CAJ CAZ CAO 120.641 1.50 -RLL CAJ CAZ CBC 119.059 1.50 -RLL CAO CAZ CBC 120.299 1.50 -RLL CAP CBA OAV 124.700 1.50 -RLL CAP CBA CBD 121.076 1.50 -RLL OAV CBA CBD 114.223 1.50 -RLL CAS CBB CAY 118.813 1.50 -RLL CAS CBB CBF 119.913 1.50 -RLL CAY CBB CBF 121.273 1.50 -RLL CAQ CBC CAZ 123.389 1.85 -RLL CAQ CBC CBD 117.888 1.50 -RLL CAZ CBC CBD 118.722 1.50 -RLL CAR CBD CBA 121.327 1.50 -RLL CAR CBD CBC 119.643 1.50 -RLL CBA CBD CBC 119.029 1.50 -RLL CAA CBE OAE 108.031 2.01 -RLL CAA CBE CAT 111.094 2.85 -RLL CAA CBE CAW 109.280 2.11 -RLL OAE CBE CAT 109.482 3.00 -RLL OAE CBE CAW 111.272 2.01 -RLL CAT CBE CAW 111.511 2.91 -RLL FAF CBF FAG 105.974 1.50 -RLL FAF CBF FAH 105.974 1.50 -RLL FAF CBF CBB 112.758 1.50 -RLL FAG CBF FAH 105.974 1.50 -RLL FAG CBF CBB 112.758 1.50 -RLL FAH CBF CBB 112.758 1.50 +RLL CBE CAA HAA 109.695 2.12 +RLL CBE CAA HAAA 109.695 2.12 +RLL CBE CAA HAAB 109.695 2.12 +RLL HAA CAA HAAA 109.423 1.92 +RLL HAA CAA HAAB 109.423 1.92 +RLL HAAA CAA HAAB 109.423 1.92 +RLL CBE OAE HOAE 109.129 3.00 +RLL NAB CAI CAY 180.000 3.00 +RLL NAC CAJ CAZ 180.000 3.00 +RLL CAL CAK CAQ 120.414 1.50 +RLL CAL CAK HAK 119.778 1.50 +RLL CAQ CAK HAK 119.808 1.50 +RLL CAK CAL CAR 120.414 1.50 +RLL CAK CAL HAL 119.778 1.50 +RLL CAR CAL HAL 119.808 1.50 +RLL CAN CAM CAX 120.584 1.50 +RLL CAN CAM HAM 119.820 1.50 +RLL CAX CAM HAM 119.597 1.50 +RLL CAM CAN CAY 120.578 1.50 +RLL CAM CAN HAN 119.483 1.50 +RLL CAY CAN HAN 119.939 1.50 +RLL CAP CAO CAZ 120.675 1.50 +RLL CAP CAO HAO 118.971 1.50 +RLL CAZ CAO HAO 120.354 1.50 +RLL CAO CAP CBA 119.626 1.50 +RLL CAO CAP HAP 120.144 1.50 +RLL CBA CAP HAP 120.230 2.71 +RLL CAK CAQ CBC 121.259 1.50 +RLL CAK CAQ HAQ 119.495 1.50 +RLL CBC CAQ HAQ 119.247 1.50 +RLL CAL CAR CBD 120.437 1.50 +RLL CAL CAR HAR 119.723 1.50 +RLL CBD CAR HAR 119.840 1.50 +RLL CAX CAS CBB 120.452 1.50 +RLL CAX CAS HAS 119.615 1.50 +RLL CBB CAS HAS 119.933 1.50 +RLL OAV CAT CBE 107.825 3.00 +RLL OAV CAT HAT 109.984 1.50 +RLL OAV CAT HATA 109.984 1.50 +RLL CBE CAT HAT 109.091 1.59 +RLL CBE CAT HATA 109.091 1.59 +RLL HAT CAT HATA 108.451 2.30 +RLL CAW NAU CAX 128.218 1.50 +RLL CAW NAU HNAU 115.154 3.00 +RLL CAX NAU HNAU 116.628 3.00 +RLL CAT OAV CBA 117.663 1.90 +RLL OAD CAW NAU 125.029 1.50 +RLL OAD CAW CBE 120.598 1.50 +RLL NAU CAW CBE 114.374 1.50 +RLL CAM CAX CAS 120.085 1.50 +RLL CAM CAX NAU 120.176 3.00 +RLL CAS CAX NAU 119.740 3.00 +RLL CAI CAY CAN 119.153 1.68 +RLL CAI CAY CBB 121.219 1.50 +RLL CAN CAY CBB 119.628 1.50 +RLL CAJ CAZ CAO 119.543 1.50 +RLL CAJ CAZ CBC 118.954 1.50 +RLL CAO CAZ CBC 121.503 1.50 +RLL CAP CBA OAV 124.822 1.50 +RLL CAP CBA CBD 120.833 1.50 +RLL OAV CBA CBD 114.345 1.50 +RLL CAS CBB CAY 118.674 1.50 +RLL CAS CBB CBF 120.153 1.50 +RLL CAY CBB CBF 121.172 1.50 +RLL CAQ CBC CAZ 123.512 1.50 +RLL CAQ CBC CBD 117.881 1.50 +RLL CAZ CBC CBD 118.607 1.50 +RLL CAR CBD CBA 121.647 1.50 +RLL CAR CBD CBC 119.597 1.50 +RLL CBA CBD CBC 118.756 1.50 +RLL CAA CBE OAE 108.642 3.00 +RLL CAA CBE CAT 110.837 3.00 +RLL CAA CBE CAW 108.127 1.60 +RLL OAE CBE CAT 109.581 3.00 +RLL OAE CBE CAW 109.068 1.50 +RLL CAT CBE CAW 111.339 3.00 +RLL FAF CBF FAG 105.767 3.00 +RLL FAF CBF FAH 105.767 3.00 +RLL FAF CBF CBB 112.688 1.50 +RLL FAG CBF FAH 105.767 3.00 +RLL FAG CBF CBB 112.688 1.50 +RLL FAH CBF CBB 112.688 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -228,34 +283,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RLL sp3_sp3_1 HAA CAA CBE OAE 180.000 10.0 3 -RLL const_sp2_sp2_1 CAQ CAK CAL CAR 0.000 5.0 2 -RLL const_57 CAL CAK CAQ CBC 0.000 10.0 2 -RLL const_sp2_sp2_5 CAK CAL CAR CBD 0.000 5.0 2 -RLL const_21 CAX CAM CAN CAY 0.000 10.0 2 -RLL const_62 CAN CAM CAX NAU 180.000 10.0 2 -RLL const_26 CAM CAN CAY CAI 180.000 10.0 2 -RLL const_41 CAZ CAO CAP CBA 0.000 10.0 2 -RLL const_66 CAP CAO CAZ CAJ 180.000 10.0 2 -RLL const_46 CAO CAP CBA OAV 180.000 10.0 2 -RLL const_18 CAK CAQ CBC CAZ 180.000 10.0 2 -RLL const_10 CAL CAR CBD CBA 180.000 10.0 2 -RLL const_38 CBB CAS CAX NAU 180.000 10.0 2 -RLL const_34 CAX CAS CBB CBF 180.000 10.0 2 -RLL sp3_sp3_13 CBE CAT OAV CBA 180.000 10.0 3 -RLL sp3_sp3_16 OAV CAT CBE CAA 180.000 10.0 3 -RLL sp2_sp2_3 OAD CAW NAU CAX 0.000 5.0 2 -RLL sp2_sp2_5 CAM CAX NAU CAW 180.000 5.0 2 -RLL sp2_sp2_9 CAP CBA OAV CAT 180.000 5.0 2 -RLL sp2_sp3_1 OAD CAW CBE CAA 0.000 10.0 6 -RLL const_32 CAI CAY CBB CBF 0.000 10.0 2 -RLL const_56 CAJ CAZ CBC CAQ 0.000 10.0 2 -RLL const_52 OAV CBA CBD CAR 0.000 10.0 2 -RLL sp2_sp3_7 CAS CBB CBF FAF 150.000 10.0 6 -RLL const_13 CAQ CBC CBD CAR 0.000 10.0 2 -RLL sp3_sp3_10 CAA CBE OAE HOAE 180.000 10.0 3 -RLL other_tor_1 NAB CAI CAY CAN 90.000 10.0 1 -RLL other_tor_3 NAC CAJ CAZ CAO 90.000 10.0 1 +RLL sp3_sp3_1 HAA CAA CBE OAE 180.000 10.0 3 +RLL const_0 CAQ CAK CAL CAR 0.000 0.0 1 +RLL const_1 CAL CAK CAQ CBC 0.000 0.0 1 +RLL const_2 CAK CAL CAR CBD 0.000 0.0 1 +RLL const_3 CAX CAM CAN CAY 0.000 0.0 1 +RLL const_4 CAN CAM CAX NAU 180.000 0.0 1 +RLL const_5 CAM CAN CAY CAI 180.000 0.0 1 +RLL const_6 CAZ CAO CAP CBA 0.000 0.0 1 +RLL const_7 CAP CAO CAZ CAJ 180.000 0.0 1 +RLL const_8 CAO CAP CBA OAV 180.000 0.0 1 +RLL const_9 CAK CAQ CBC CAZ 180.000 0.0 1 +RLL const_10 CAL CAR CBD CBA 180.000 0.0 1 +RLL const_11 CBB CAS CAX NAU 180.000 0.0 1 +RLL const_12 CAX CAS CBB CBF 180.000 0.0 1 +RLL sp2_sp3_1 CBE CAT OAV CBA 180.000 20.0 3 +RLL sp3_sp3_2 OAV CAT CBE CAA 180.000 10.0 3 +RLL sp2_sp2_1 OAD CAW NAU CAX 0.000 5.0 2 +RLL sp2_sp2_2 CAM CAX NAU CAW 180.000 5.0 2 +RLL sp2_sp2_3 CAP CBA OAV CAT 180.000 5.0 2 +RLL sp2_sp3_2 OAD CAW CBE CAA 0.000 20.0 6 +RLL const_13 CAI CAY CBB CBF 0.000 0.0 1 +RLL const_14 CAJ CAZ CBC CAQ 0.000 0.0 1 +RLL const_15 OAV CBA CBD CAR 0.000 0.0 1 +RLL sp2_sp3_3 CAS CBB CBF FAF 150.000 20.0 6 +RLL const_16 CAQ CBC CBD CAR 0.000 0.0 1 +RLL sp3_sp3_3 CAA CBE OAE HOAE 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -264,70 +318,103 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -RLL chir_1 CBE OAE CAW CAT positive -RLL chir_2 CBF FAF FAG FAH both +RLL chir_1 CBE OAE CAW CAT positive +RLL chir_2 CBF FAF FAG FAH both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RLL plan-1 CAJ 0.020 -RLL plan-1 CAK 0.020 -RLL plan-1 CAL 0.020 -RLL plan-1 CAO 0.020 -RLL plan-1 CAP 0.020 -RLL plan-1 CAQ 0.020 -RLL plan-1 CAR 0.020 -RLL plan-1 CAZ 0.020 -RLL plan-1 CBA 0.020 -RLL plan-1 CBC 0.020 -RLL plan-1 CBD 0.020 -RLL plan-1 HAK 0.020 -RLL plan-1 HAL 0.020 -RLL plan-1 HAO 0.020 -RLL plan-1 HAP 0.020 -RLL plan-1 HAQ 0.020 -RLL plan-1 HAR 0.020 -RLL plan-1 OAV 0.020 -RLL plan-2 CAI 0.020 -RLL plan-2 CAM 0.020 -RLL plan-2 CAN 0.020 -RLL plan-2 CAS 0.020 -RLL plan-2 CAX 0.020 -RLL plan-2 CAY 0.020 -RLL plan-2 CBB 0.020 -RLL plan-2 CBF 0.020 -RLL plan-2 HAM 0.020 -RLL plan-2 HAN 0.020 -RLL plan-2 HAS 0.020 -RLL plan-2 NAU 0.020 -RLL plan-3 CAW 0.020 -RLL plan-3 CAX 0.020 -RLL plan-3 HNAU 0.020 -RLL plan-3 NAU 0.020 -RLL plan-4 CAW 0.020 -RLL plan-4 CBE 0.020 -RLL plan-4 NAU 0.020 -RLL plan-4 OAD 0.020 +RLL plan-1 CAK 0.020 +RLL plan-1 CAL 0.020 +RLL plan-1 CAQ 0.020 +RLL plan-1 CAR 0.020 +RLL plan-1 CAZ 0.020 +RLL plan-1 CBA 0.020 +RLL plan-1 CBC 0.020 +RLL plan-1 CBD 0.020 +RLL plan-1 HAK 0.020 +RLL plan-1 HAL 0.020 +RLL plan-1 HAQ 0.020 +RLL plan-1 HAR 0.020 +RLL plan-2 CAI 0.020 +RLL plan-2 CAM 0.020 +RLL plan-2 CAN 0.020 +RLL plan-2 CAS 0.020 +RLL plan-2 CAX 0.020 +RLL plan-2 CAY 0.020 +RLL plan-2 CBB 0.020 +RLL plan-2 CBF 0.020 +RLL plan-2 HAM 0.020 +RLL plan-2 HAN 0.020 +RLL plan-2 HAS 0.020 +RLL plan-2 NAU 0.020 +RLL plan-3 CAJ 0.020 +RLL plan-3 CAO 0.020 +RLL plan-3 CAP 0.020 +RLL plan-3 CAQ 0.020 +RLL plan-3 CAR 0.020 +RLL plan-3 CAZ 0.020 +RLL plan-3 CBA 0.020 +RLL plan-3 CBC 0.020 +RLL plan-3 CBD 0.020 +RLL plan-3 HAO 0.020 +RLL plan-3 HAP 0.020 +RLL plan-3 OAV 0.020 +RLL plan-4 CAW 0.020 +RLL plan-4 CAX 0.020 +RLL plan-4 HNAU 0.020 +RLL plan-4 NAU 0.020 +RLL plan-5 CAW 0.020 +RLL plan-5 CBE 0.020 +RLL plan-5 NAU 0.020 +RLL plan-5 OAD 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RLL ring-1 CAK YES +RLL ring-1 CAL YES +RLL ring-1 CAQ YES +RLL ring-1 CAR YES +RLL ring-1 CBC YES +RLL ring-1 CBD YES +RLL ring-2 CAM YES +RLL ring-2 CAN YES +RLL ring-2 CAS YES +RLL ring-2 CAX YES +RLL ring-2 CAY YES +RLL ring-2 CBB YES +RLL ring-3 CAO YES +RLL ring-3 CAP YES +RLL ring-3 CAZ YES +RLL ring-3 CBA YES +RLL ring-3 CBC YES +RLL ring-3 CBD YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -RLL SMILES ACDLabs 12.01 FC(F)(F)c1cc(ccc1C#N)NC(=O)C(O)(C)COc3ccc(C#N)c2ccccc23 -RLL SMILES_CANONICAL CACTVS 3.370 C[C@](O)(COc1ccc(C#N)c2ccccc12)C(=O)Nc3ccc(C#N)c(c3)C(F)(F)F -RLL SMILES CACTVS 3.370 C[C](O)(COc1ccc(C#N)c2ccccc12)C(=O)Nc3ccc(C#N)c(c3)C(F)(F)F -RLL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 C[C@](COc1ccc(c2c1cccc2)C#N)(C(=O)Nc3ccc(c(c3)C(F)(F)F)C#N)O -RLL SMILES "OpenEye OEToolkits" 1.7.2 CC(COc1ccc(c2c1cccc2)C#N)(C(=O)Nc3ccc(c(c3)C(F)(F)F)C#N)O -RLL InChI InChI 1.03 InChI=1S/C23H16F3N3O3/c1-22(31,13-32-20-9-7-14(11-27)17-4-2-3-5-18(17)20)21(30)29-16-8-6-15(12-28)19(10-16)23(24,25)26/h2-10,31H,13H2,1H3,(H,29,30)/t22-/m0/s1 -RLL InChIKey InChI 1.03 BCJNRNBOQWJRIM-QFIPXVFZSA-N +RLL SMILES ACDLabs 12.01 "FC(F)(F)c1cc(ccc1C#N)NC(=O)C(O)(C)COc3ccc(C#N)c2ccccc23" +RLL SMILES_CANONICAL CACTVS 3.370 "C[C@](O)(COc1ccc(C#N)c2ccccc12)C(=O)Nc3ccc(C#N)c(c3)C(F)(F)F" +RLL SMILES CACTVS 3.370 "C[C](O)(COc1ccc(C#N)c2ccccc12)C(=O)Nc3ccc(C#N)c(c3)C(F)(F)F" +RLL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C[C@](COc1ccc(c2c1cccc2)C#N)(C(=O)Nc3ccc(c(c3)C(F)(F)F)C#N)O" +RLL SMILES "OpenEye OEToolkits" 1.7.2 "CC(COc1ccc(c2c1cccc2)C#N)(C(=O)Nc3ccc(c(c3)C(F)(F)F)C#N)O" +RLL InChI InChI 1.03 "InChI=1S/C23H16F3N3O3/c1-22(31,13-32-20-9-7-14(11-27)17-4-2-3-5-18(17)20)21(30)29-16-8-6-15(12-28)19(10-16)23(24,25)26/h2-10,31H,13H2,1H3,(H,29,30)/t22-/m0/s1" +RLL InChIKey InChI 1.03 BCJNRNBOQWJRIM-QFIPXVFZSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RLL acedrg 243 "dictionary generator" -RLL acedrg_database 11 "data source" -RLL rdkit 2017.03.2 "Chemoinformatics tool" -RLL refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RLL acedrg 326 "dictionary generator" +RLL acedrg_database 12 "data source" +RLL rdkit 2023.03.3 "Chemoinformatics tool" +RLL servalcat 0.4.120 'optimization tool' diff --git a/r/RMA.cif b/r/RMA.cif index e14b53819..ab0cb8dc1 100644 --- a/r/RMA.cif +++ b/r/RMA.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,88 +7,124 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RMA RMA N-[(1S)-2,3-DIHYDRO-1H-INDEN-1-YL]-N-METHYL-N-PROP-2-YNYLAMINE NON-POLYMER 29 14 . -# +RMA RMA "N-[(1S)-2,3-DIHYDRO-1H-INDEN-1-YL]-N-METHYL-N-PROP-2-YNYLAMINE" NON-POLYMER 29 14 . + data_comp_RMA -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RMA C13 C CSP 0 53.482 151.152 21.986 -RMA C12 C CSP 0 53.296 152.191 22.510 -RMA C11 C CH2 0 53.097 153.500 23.139 -RMA N10 N NT 0 52.925 153.436 24.603 -RMA C10 C CH3 0 54.203 153.331 25.313 -RMA C9 C CH1 0 51.931 154.380 25.171 -RMA C1 C CH2 0 52.371 155.860 25.167 -RMA C2 C CH2 0 52.642 156.251 26.628 -RMA C3 C CR56 0 51.952 155.179 27.432 -RMA C8 C CR56 0 51.548 154.119 26.624 -RMA C7 C CR16 0 50.893 153.020 27.161 -RMA C4 C CR16 0 51.700 155.144 28.800 -RMA C5 C CR16 0 51.044 154.046 29.339 -RMA C6 C CR16 0 50.644 152.995 28.530 -RMA H13 H H 0 53.635 150.319 21.556 -RMA H111 H H 0 52.306 153.922 22.740 -RMA H112 H H 0 53.869 154.070 22.937 -RMA H101 H H 0 54.049 153.048 26.235 -RMA H102 H H 0 54.653 154.198 25.310 -RMA H103 H H 0 54.772 152.672 24.869 -RMA H9 H H 0 51.113 154.289 24.617 -RMA H11 H H 0 53.175 155.973 24.636 -RMA H12 H H 0 51.674 156.421 24.793 -RMA H21 H H 0 52.268 157.140 26.835 -RMA H22 H H 0 53.609 156.266 26.821 -RMA H7 H H 0 50.620 152.304 26.608 -RMA H4 H H 0 51.972 155.860 29.351 -RMA H5 H H 0 50.869 154.014 30.266 -RMA H6 H H 0 50.199 152.255 28.912 +RMA C13 C13 C CSP 0 1.823 3.640 -0.083 +RMA C12 C12 C CSP 0 1.203 2.780 -0.594 +RMA C11 C11 C CH2 0 0.425 1.707 -1.226 +RMA N10 N10 N N30 0 1.112 0.391 -1.255 +RMA C10 C10 C CH3 0 2.068 0.226 -2.383 +RMA C9 C9 C CH1 0 0.420 -0.866 -0.756 +RMA C1 C1 C CH2 0 -0.878 -1.314 -1.473 +RMA C2 C2 C CH2 0 -2.048 -1.026 -0.520 +RMA C3 C3 C CR56 0 -1.385 -0.895 0.827 +RMA C8 C8 C CR56 0 -0.003 -0.803 0.703 +RMA C7 C7 C CR16 0 0.803 -0.676 1.822 +RMA C4 C4 C CR16 0 -1.974 -0.857 2.087 +RMA C5 C5 C CR16 0 -1.166 -0.729 3.204 +RMA C6 C6 C CR16 0 0.206 -0.640 3.076 +RMA H13 H13 H H 0 2.325 4.337 0.331 +RMA H111 H111 H H 0 0.190 1.984 -2.138 +RMA H112 H112 H H 0 -0.433 1.633 -0.759 +RMA H101 H101 H H 0 2.576 -0.600 -2.272 +RMA H102 H102 H H 0 2.688 0.980 -2.403 +RMA H103 H103 H H 0 1.576 0.190 -3.223 +RMA H9 H9 H H 0 1.060 -1.618 -0.817 +RMA H11 H11 H H 0 -0.843 -2.260 -1.674 +RMA H12 H12 H H 0 -0.996 -0.825 -2.300 +RMA H21 H21 H H 0 -2.695 -1.758 -0.520 +RMA H22 H22 H H 0 -2.510 -0.200 -0.763 +RMA H7 H7 H H 0 1.740 -0.615 1.732 +RMA H4 H4 H H 0 -2.912 -0.918 2.175 +RMA H5 H5 H H 0 -1.557 -0.703 4.062 +RMA H6 H6 H H 0 0.742 -0.553 3.847 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RMA C13 C(CC)(H) +RMA C12 C(CHHN)(CH) +RMA C11 C(NC[5]C)(CC)(H)2 +RMA N10 N(C[5]C[5,6a]C[5]H)(CCHH)(CH3) +RMA C10 C(NC[5]C)(H)3 +RMA C9 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NCC)(H){2|C<3>,3|H<1>} +RMA C1 C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(H)2{2|C<3>} +RMA C2 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(H)2{1|N<3>,2|C<3>,2|H<1>} +RMA C3 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HH){1|C<3>,1|N<3>,5|H<1>} +RMA C8 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN){1|C<3>,6|H<1>} +RMA C7 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|N<3>,2|C<4>,2|H<1>} +RMA C4 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,2|C<4>,3|H<1>} +RMA C5 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +RMA C6 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +RMA H13 H(CC) +RMA H111 H(CCHN) +RMA H112 H(CCHN) +RMA H101 H(CHHN) +RMA H102 H(CHHN) +RMA H103 H(CHHN) +RMA H9 H(C[5]C[5,6a]C[5]N) +RMA H11 H(C[5]C[5]2H) +RMA H12 H(C[5]C[5]2H) +RMA H21 H(C[5]C[5,6a]C[5]H) +RMA H22 H(C[5]C[5,6a]C[5]H) +RMA H7 H(C[6a]C[5,6a]C[6a]) +RMA H4 H(C[6a]C[5,6a]C[6a]) +RMA H5 H(C[6a]C[6a]2) +RMA H6 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RMA C13 C12 TRIPLE n 1.178 0.0107 1.178 0.0107 -RMA C12 C11 SINGLE n 1.466 0.0100 1.466 0.0100 -RMA C11 N10 SINGLE n 1.467 0.0139 1.467 0.0139 -RMA N10 C10 SINGLE n 1.461 0.0113 1.461 0.0113 -RMA N10 C9 SINGLE n 1.464 0.0189 1.464 0.0189 -RMA C9 C1 SINGLE n 1.540 0.0166 1.540 0.0166 -RMA C9 C8 SINGLE n 1.519 0.0190 1.519 0.0190 -RMA C1 C2 SINGLE n 1.536 0.0118 1.536 0.0118 -RMA C2 C3 SINGLE n 1.508 0.0100 1.508 0.0100 -RMA C3 C8 DOUBLE y 1.389 0.0100 1.389 0.0100 -RMA C3 C4 SINGLE y 1.387 0.0100 1.387 0.0100 -RMA C8 C7 SINGLE y 1.384 0.0100 1.384 0.0100 -RMA C7 C6 DOUBLE y 1.389 0.0100 1.389 0.0100 -RMA C4 C5 DOUBLE y 1.384 0.0100 1.384 0.0100 -RMA C5 C6 SINGLE y 1.382 0.0104 1.382 0.0104 -RMA C13 H13 SINGLE n 1.048 0.0100 0.950 0.0200 -RMA C11 H111 SINGLE n 1.089 0.0100 0.981 0.0131 -RMA C11 H112 SINGLE n 1.089 0.0100 0.981 0.0131 -RMA C10 H101 SINGLE n 1.089 0.0100 0.977 0.0113 -RMA C10 H102 SINGLE n 1.089 0.0100 0.977 0.0113 -RMA C10 H103 SINGLE n 1.089 0.0100 0.977 0.0113 -RMA C9 H9 SINGLE n 1.089 0.0100 0.992 0.0100 -RMA C1 H11 SINGLE n 1.089 0.0100 0.970 0.0100 -RMA C1 H12 SINGLE n 1.089 0.0100 0.970 0.0100 -RMA C2 H21 SINGLE n 1.089 0.0100 0.986 0.0200 -RMA C2 H22 SINGLE n 1.089 0.0100 0.986 0.0200 -RMA C7 H7 SINGLE n 1.082 0.0130 0.945 0.0141 -RMA C4 H4 SINGLE n 1.082 0.0130 0.944 0.0145 -RMA C5 H5 SINGLE n 1.082 0.0130 0.944 0.0193 -RMA C6 H6 SINGLE n 1.082 0.0130 0.944 0.0193 +RMA C13 C12 TRIPLE n 1.177 0.0139 1.177 0.0139 +RMA C12 C11 SINGLE n 1.468 0.0109 1.468 0.0109 +RMA C11 N10 SINGLE n 1.469 0.0112 1.469 0.0112 +RMA N10 C10 SINGLE n 1.461 0.0166 1.461 0.0166 +RMA N10 C9 SINGLE n 1.471 0.0191 1.471 0.0191 +RMA C9 C1 SINGLE n 1.544 0.0119 1.544 0.0119 +RMA C9 C8 SINGLE n 1.517 0.0111 1.517 0.0111 +RMA C1 C2 SINGLE n 1.537 0.0100 1.537 0.0100 +RMA C2 C3 SINGLE n 1.508 0.0100 1.508 0.0100 +RMA C3 C8 DOUBLE y 1.388 0.0100 1.388 0.0100 +RMA C3 C4 SINGLE y 1.390 0.0100 1.390 0.0100 +RMA C8 C7 SINGLE y 1.385 0.0100 1.385 0.0100 +RMA C7 C6 DOUBLE y 1.390 0.0100 1.390 0.0100 +RMA C4 C5 DOUBLE y 1.385 0.0122 1.385 0.0122 +RMA C5 C6 SINGLE y 1.383 0.0116 1.383 0.0116 +RMA C13 H13 SINGLE n 1.044 0.0220 0.953 0.0200 +RMA C11 H111 SINGLE n 1.092 0.0100 0.980 0.0127 +RMA C11 H112 SINGLE n 1.092 0.0100 0.980 0.0127 +RMA C10 H101 SINGLE n 1.092 0.0100 0.974 0.0200 +RMA C10 H102 SINGLE n 1.092 0.0100 0.974 0.0200 +RMA C10 H103 SINGLE n 1.092 0.0100 0.974 0.0200 +RMA C9 H9 SINGLE n 1.092 0.0100 0.989 0.0146 +RMA C1 H11 SINGLE n 1.092 0.0100 0.968 0.0159 +RMA C1 H12 SINGLE n 1.092 0.0100 0.968 0.0159 +RMA C2 H21 SINGLE n 1.092 0.0100 0.977 0.0200 +RMA C2 H22 SINGLE n 1.092 0.0100 0.977 0.0200 +RMA C7 H7 SINGLE n 1.085 0.0150 0.943 0.0123 +RMA C4 H4 SINGLE n 1.085 0.0150 0.944 0.0176 +RMA C5 H5 SINGLE n 1.085 0.0150 0.943 0.0200 +RMA C6 H6 SINGLE n 1.085 0.0150 0.943 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -97,59 +132,60 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RMA C12 C13 H13 179.517 1.50 -RMA C13 C12 C11 178.300 1.50 -RMA C12 C11 N10 113.873 1.50 -RMA C12 C11 H111 109.127 1.50 -RMA C12 C11 H112 109.127 1.50 -RMA N10 C11 H111 108.777 1.50 -RMA N10 C11 H112 108.777 1.50 -RMA H111 C11 H112 107.890 1.50 -RMA C11 N10 C10 112.615 2.70 -RMA C11 N10 C9 114.793 2.66 -RMA C10 N10 C9 114.156 2.25 -RMA N10 C10 H101 109.473 1.50 -RMA N10 C10 H102 109.473 1.50 -RMA N10 C10 H103 109.473 1.50 -RMA H101 C10 H102 109.472 1.50 -RMA H101 C10 H103 109.472 1.50 -RMA H102 C10 H103 109.472 1.50 -RMA N10 C9 C1 113.888 3.00 -RMA N10 C9 C8 114.151 1.54 -RMA N10 C9 H9 107.611 3.00 -RMA C1 C9 C8 102.338 1.56 -RMA C1 C9 H9 109.315 1.50 -RMA C8 C9 H9 109.261 1.73 -RMA C9 C1 C2 104.443 2.26 -RMA C9 C1 H11 110.802 1.50 -RMA C9 C1 H12 110.802 1.50 -RMA C2 C1 H11 110.662 1.50 -RMA C2 C1 H12 110.662 1.50 -RMA H11 C1 H12 108.877 1.50 -RMA C1 C2 C3 103.522 1.50 -RMA C1 C2 H21 111.351 1.50 -RMA C1 C2 H22 111.351 1.50 -RMA C3 C2 H21 110.984 1.50 -RMA C3 C2 H22 110.984 1.50 -RMA H21 C2 H22 108.635 1.50 -RMA C2 C3 C8 111.213 1.50 -RMA C2 C3 C4 129.087 1.50 -RMA C8 C3 C4 119.700 1.50 -RMA C9 C8 C3 110.020 1.50 -RMA C9 C8 C7 128.922 1.50 -RMA C3 C8 C7 121.058 1.50 -RMA C8 C7 C6 118.620 1.50 -RMA C8 C7 H7 120.658 1.50 -RMA C6 C7 H7 120.722 1.50 -RMA C3 C4 C5 118.855 1.50 -RMA C3 C4 H4 120.302 1.50 -RMA C5 C4 H4 120.843 1.50 -RMA C4 C5 C6 120.884 1.50 -RMA C4 C5 H5 119.599 1.50 -RMA C6 C5 H5 119.518 1.50 -RMA C7 C6 C5 120.884 1.50 -RMA C7 C6 H6 119.599 1.50 -RMA C5 C6 H6 119.518 1.50 +RMA C12 C13 H13 180.000 3.00 +RMA C13 C12 C11 180.000 3.00 +RMA C12 C11 N10 114.499 1.50 +RMA C12 C11 H111 109.060 1.50 +RMA C12 C11 H112 109.060 1.50 +RMA N10 C11 H111 108.743 3.00 +RMA N10 C11 H112 108.743 3.00 +RMA H111 C11 H112 107.516 3.00 +RMA C11 N10 C10 112.451 3.00 +RMA C11 N10 C9 114.789 3.00 +RMA C10 N10 C9 114.156 3.00 +RMA N10 C10 H101 109.471 1.50 +RMA N10 C10 H102 109.471 1.50 +RMA N10 C10 H103 109.471 1.50 +RMA H101 C10 H102 109.449 1.50 +RMA H101 C10 H103 109.449 1.50 +RMA H102 C10 H103 109.449 1.50 +RMA N10 C9 C1 113.448 3.00 +RMA N10 C9 C8 114.320 3.00 +RMA N10 C9 H9 108.691 1.50 +RMA C1 C9 C8 102.479 1.50 +RMA C1 C9 H9 109.108 2.08 +RMA C8 C9 H9 109.415 2.46 +RMA C9 C1 C2 106.868 1.50 +RMA C9 C1 H11 110.650 2.21 +RMA C9 C1 H12 110.650 2.21 +RMA C2 C1 H11 110.246 3.00 +RMA C2 C1 H12 110.246 3.00 +RMA H11 C1 H12 108.795 1.50 +RMA C1 C2 C3 103.413 1.50 +RMA C1 C2 H21 111.439 1.50 +RMA C1 C2 H22 111.439 1.50 +RMA C3 C2 H21 110.945 1.50 +RMA C3 C2 H22 110.945 1.50 +RMA H21 C2 H22 108.744 1.50 +RMA C2 C3 C8 110.825 1.50 +RMA C2 C3 C4 129.349 1.50 +RMA C8 C3 C4 119.826 1.50 +RMA C9 C8 C3 110.212 1.50 +RMA C9 C8 C7 128.929 1.50 +RMA C3 C8 C7 120.859 1.50 +RMA C8 C7 C6 118.695 1.50 +RMA C8 C7 H7 120.475 1.50 +RMA C6 C7 H7 120.830 1.50 +RMA C3 C4 C5 118.885 1.50 +RMA C3 C4 H4 120.327 1.50 +RMA C5 C4 H4 120.788 1.50 +RMA C4 C5 C6 120.868 1.50 +RMA C4 C5 H5 119.598 1.50 +RMA C6 C5 H5 119.535 1.50 +RMA C7 C6 C5 120.868 1.50 +RMA C7 C6 H6 119.598 1.50 +RMA C5 C6 H6 119.535 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -160,21 +196,20 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RMA other_tor_1 C11 C12 C13 H13 180.000 10.0 1 -RMA const_sp2_sp2_9 C5 C6 C7 C8 0.000 5.0 2 -RMA const_17 C3 C4 C5 C6 0.000 10.0 2 -RMA const_13 C4 C5 C6 C7 0.000 10.0 2 -RMA sp3_sp3_19 C13 C12 C11 N10 180.000 10.0 3 -RMA sp3_sp3_22 C12 C11 N10 C10 180.000 10.0 3 -RMA sp3_sp3_28 H101 C10 N10 C11 180.000 10.0 3 -RMA sp3_sp3_34 C1 C9 N10 C11 180.000 10.0 3 -RMA sp3_sp3_2 C2 C1 C9 N10 180.000 10.0 3 -RMA sp2_sp3_8 C3 C8 C9 N10 120.000 10.0 6 -RMA sp3_sp3_10 C9 C1 C2 C3 -60.000 10.0 3 -RMA sp2_sp3_1 C8 C3 C2 C1 0.000 10.0 6 -RMA const_23 C2 C3 C4 C5 180.000 10.0 2 -RMA const_sp2_sp2_1 C2 C3 C8 C9 0.000 5.0 2 -RMA const_sp2_sp2_6 C6 C7 C8 C9 180.000 5.0 2 +RMA const_0 C5 C6 C7 C8 0.000 0.0 1 +RMA const_1 C3 C4 C5 C6 0.000 0.0 1 +RMA const_2 C4 C5 C6 C7 0.000 0.0 1 +RMA sp3_sp3_1 C12 C11 N10 C10 -60.000 10.0 3 +RMA sp3_sp3_2 H101 C10 N10 C11 180.000 10.0 3 +RMA sp3_sp3_3 C1 C9 N10 C11 -60.000 10.0 3 +RMA sp3_sp3_4 C2 C1 C9 N10 180.000 10.0 3 +RMA sp2_sp3_1 C3 C8 C9 N10 120.000 20.0 6 +RMA sp3_sp3_5 C9 C1 C2 C3 -60.000 10.0 3 +RMA sp2_sp3_2 C8 C3 C2 C1 0.000 20.0 6 +RMA const_3 C2 C3 C4 C5 180.000 0.0 1 +RMA const_4 C2 C3 C8 C9 0.000 0.0 1 +RMA const_5 C6 C7 C8 C9 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -183,44 +218,64 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -RMA chir_1 C9 N10 C8 C1 negative -RMA chir_2 N10 C9 C11 C10 negative +RMA chir_1 C9 N10 C8 C1 negative +RMA chir_2 N10 C9 C11 C10 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RMA plan-1 C2 0.020 -RMA plan-1 C3 0.020 -RMA plan-1 C4 0.020 -RMA plan-1 C5 0.020 -RMA plan-1 C6 0.020 -RMA plan-1 C7 0.020 -RMA plan-1 C8 0.020 -RMA plan-1 C9 0.020 -RMA plan-1 H4 0.020 -RMA plan-1 H5 0.020 -RMA plan-1 H6 0.020 -RMA plan-1 H7 0.020 +RMA plan-1 C2 0.020 +RMA plan-1 C3 0.020 +RMA plan-1 C4 0.020 +RMA plan-1 C5 0.020 +RMA plan-1 C6 0.020 +RMA plan-1 C7 0.020 +RMA plan-1 C8 0.020 +RMA plan-1 C9 0.020 +RMA plan-1 H4 0.020 +RMA plan-1 H5 0.020 +RMA plan-1 H6 0.020 +RMA plan-1 H7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RMA ring-1 C3 YES +RMA ring-1 C8 YES +RMA ring-1 C7 YES +RMA ring-1 C4 YES +RMA ring-1 C5 YES +RMA ring-1 C6 YES +RMA ring-2 C9 NO +RMA ring-2 C1 NO +RMA ring-2 C2 NO +RMA ring-2 C3 NO +RMA ring-2 C8 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -RMA SMILES ACDLabs 10.04 C#CCN(C)C2c1ccccc1CC2 -RMA SMILES_CANONICAL CACTVS 3.341 CN(CC#C)[C@@H]1CCc2ccccc12 -RMA SMILES CACTVS 3.341 CN(CC#C)[CH]1CCc2ccccc12 -RMA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(CC#C)[C@@H]1CCc2c1cccc2 -RMA SMILES "OpenEye OEToolkits" 1.5.0 CN(CC#C)C1CCc2c1cccc2 -RMA InChI InChI 1.03 InChI=1S/C13H15N/c1-3-10-14(2)13-9-8-11-6-4-5-7-12(11)13/h1,4-7,13H,8-10H2,2H3/t13-/m1/s1 -RMA InChIKey InChI 1.03 CSVGVHNFFZWQJU-CYBMUJFWSA-N +RMA SMILES ACDLabs 10.04 "C#CCN(C)C2c1ccccc1CC2" +RMA SMILES_CANONICAL CACTVS 3.341 "CN(CC#C)[C@@H]1CCc2ccccc12" +RMA SMILES CACTVS 3.341 "CN(CC#C)[CH]1CCc2ccccc12" +RMA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(CC#C)[C@@H]1CCc2c1cccc2" +RMA SMILES "OpenEye OEToolkits" 1.5.0 "CN(CC#C)C1CCc2c1cccc2" +RMA InChI InChI 1.03 "InChI=1S/C13H15N/c1-3-10-14(2)13-9-8-11-6-4-5-7-12(11)13/h1,4-7,13H,8-10H2,2H3/t13-/m1/s1" +RMA InChIKey InChI 1.03 CSVGVHNFFZWQJU-CYBMUJFWSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RMA acedrg 243 "dictionary generator" -RMA acedrg_database 11 "data source" -RMA rdkit 2017.03.2 "Chemoinformatics tool" -RMA refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RMA acedrg 326 "dictionary generator" +RMA acedrg_database 12 "data source" +RMA rdkit 2023.03.3 "Chemoinformatics tool" +RMA servalcat 0.4.120 'optimization tool' diff --git a/r/RN8.cif b/r/RN8.cif index 77034346d..5e250afd7 100644 --- a/r/RN8.cif +++ b/r/RN8.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,119 +7,170 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RN8 RN8 "3,3'-benzene-1,4-diylbis(4-cyano-5-ethylthiophene-2-carboxylic acid)" NON-POLYMER 44 30 . -# +RN8 RN8 "3,3'-benzene-1,4-diylbis(4-cyano-5-ethylthiophene-2-carboxylic acid)" NON-POLYMER 44 30 . + data_comp_RN8 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RN8 C4 C CR16 0 58.315 81.269 53.427 -RN8 C5 C CR16 0 55.651 81.904 53.826 -RN8 C6 C CR16 0 57.357 80.274 53.399 -RN8 C7 C CH2 0 60.982 86.330 55.492 -RN8 C8 C CH2 0 53.308 76.513 55.194 -RN8 C10 C CSP 0 55.614 78.515 55.797 -RN8 C13 C CR5 0 60.322 85.350 54.590 -RN8 C15 C CR5 0 59.345 84.424 54.842 -RN8 C17 C CR5 0 58.984 83.666 53.682 -RN8 C20 C CR5 0 54.073 79.334 52.506 -RN8 C21 C C 0 59.686 83.553 51.158 -RN8 C22 C C 0 53.840 80.039 51.229 -RN8 O28 O O 0 54.538 80.994 50.944 -RN8 O26 O OC -1 52.950 79.642 50.495 -RN8 S30 S S2 0 53.113 78.016 52.904 -RN8 C14 C CR5 0 53.810 77.653 54.382 -RN8 C2 C CH3 0 52.217 76.905 56.162 -RN8 C18 C CR5 0 54.982 79.507 53.568 -RN8 C16 C CR5 0 54.818 78.546 54.621 -RN8 N24 N NSP 0 56.287 78.479 56.728 -RN8 C12 C CR6 0 56.007 80.573 53.600 -RN8 C11 C CR6 0 57.959 82.600 53.655 -RN8 C3 C CR16 0 56.609 82.900 53.854 -RN8 C9 C CSP 0 58.757 84.242 56.123 -RN8 N23 N NSP 0 58.218 84.085 57.126 -RN8 C19 C CR5 0 59.703 84.029 52.541 -RN8 O27 O O 0 58.631 83.567 50.551 -RN8 O25 O OC -1 60.729 83.160 50.667 -RN8 S29 S S2 0 60.754 85.258 52.972 -RN8 C1 C CH3 0 62.200 85.774 56.189 -RN8 H4 H H 0 59.218 81.049 53.291 -RN8 H5 H H 0 54.748 82.124 53.962 -RN8 H6 H H 0 57.615 79.384 53.245 -RN8 H7 H H 0 60.341 86.626 56.163 -RN8 H7A H H 0 61.246 87.110 54.971 -RN8 H8 H H 0 54.050 76.128 55.693 -RN8 H8A H H 0 52.966 75.826 54.594 -RN8 H2 H H 0 52.038 76.164 56.767 -RN8 H2A H H 0 51.407 77.123 55.668 -RN8 H2B H H 0 52.501 77.681 56.675 -RN8 H3 H H 0 56.351 83.789 54.008 -RN8 H1 H H 0 62.498 86.399 56.873 -RN8 H1A H H 0 62.914 85.640 55.541 -RN8 H1B H H 0 61.977 84.923 56.604 +RN8 C4 C4 C CR16 0 0.895 1.490 -0.106 +RN8 C5 C5 C CR16 0 -0.908 -0.374 -1.024 +RN8 C6 C6 C CR16 0 -0.456 1.655 0.133 +RN8 C7 C7 C CH2 0 5.907 -2.094 -1.101 +RN8 C8 C8 C CH2 0 -5.684 1.478 2.448 +RN8 C10 C10 C CSP 0 -2.609 1.285 2.465 +RN8 C13 C13 C CR5 0 4.858 -1.028 -1.194 +RN8 C15 C15 C CR5 0 3.523 -1.085 -0.846 +RN8 C17 C17 C CR5 0 2.838 0.199 -1.049 +RN8 C20 C20 C CR5 0 -3.864 0.732 -1.002 +RN8 C21 C21 C C 0 3.481 2.563 -2.099 +RN8 C22 C22 C C 0 -3.889 0.499 -2.486 +RN8 O28 O28 O O 0 -5.009 0.300 -3.020 +RN8 O26 O26 O OC -1 -2.819 0.580 -3.129 +RN8 S30 S30 S S2 0 -5.401 0.974 -0.271 +RN8 C14 C14 C CR5 0 -4.756 1.221 1.300 +RN8 C2 C2 C CH3 0 -6.128 0.262 3.148 +RN8 C18 C18 C CR5 0 -2.850 0.909 -0.070 +RN8 C16 C16 C CR5 0 -3.378 1.129 1.284 +RN8 N24 N24 N NSP 0 -1.989 1.411 3.416 +RN8 C12 C12 C CR6 0 -1.386 0.704 -0.283 +RN8 C11 C11 C CR6 0 1.382 0.359 -0.757 +RN8 C3 C3 C CR16 0 0.444 -0.546 -1.250 +RN8 C9 C9 C CSP 0 2.965 -2.245 -0.251 +RN8 N23 N23 N NSP 0 2.515 -3.178 0.229 +RN8 C19 C19 C CR5 0 3.672 1.152 -1.622 +RN8 O27 O27 O O 0 4.515 3.222 -2.374 +RN8 O25 O25 O OC -1 2.319 2.993 -2.271 +RN8 S29 S29 S S2 0 5.252 0.512 -1.841 +RN8 C1 C1 C CH3 0 5.877 -3.099 -2.176 +RN8 H4 H4 H H 0 1.503 2.127 0.227 +RN8 H5 H5 H H 0 -1.513 -1.026 -1.330 +RN8 H6 H6 H H 0 -0.750 2.409 0.614 +RN8 H7 H7 H H 0 5.813 -2.555 -0.244 +RN8 H7A H7A H H 0 6.787 -1.669 -1.106 +RN8 H8 H8 H H 0 -6.473 1.947 2.116 +RN8 H8A H8A H H 0 -5.243 2.069 3.089 +RN8 H2 H2 H H 0 -6.720 0.504 3.884 +RN8 H2A H2A H H 0 -5.355 -0.216 3.501 +RN8 H2B H2B H H 0 -6.608 -0.318 2.528 +RN8 H3 H3 H H 0 0.738 -1.307 -1.720 +RN8 H1 H1 H H 0 6.587 -3.753 -2.035 +RN8 H1A H1A H H 0 6.009 -2.662 -3.038 +RN8 H1B H1B H H 0 5.016 -3.555 -2.176 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RN8 C4 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +RN8 C5 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +RN8 C6 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +RN8 C7 C(C[5a]C[5a]S[5a])(CH3)(H)2 +RN8 C8 C(C[5a]C[5a]S[5a])(CH3)(H)2 +RN8 C10 C(C[5a]C[5a]2)(N) +RN8 C13 C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHH){2|C<3>} +RN8 C15 C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(CN){3|C<3>} +RN8 C17 C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>} +RN8 C20 C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(COO){1|C<2>,1|C<4>,2|C<3>} +RN8 C21 C(C[5a]C[5a]S[5a])(O)2 +RN8 C22 C(C[5a]C[5a]S[5a])(O)2 +RN8 O28 O(CC[5a]O) +RN8 O26 O(CC[5a]O) +RN8 S30 S[5a](C[5a]C[5a]C)2{1|C<2>,1|C<3>} +RN8 C14 C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHH){2|C<3>} +RN8 C2 C(CC[5a]HH)(H)3 +RN8 C18 C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>} +RN8 C16 C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(CN){3|C<3>} +RN8 N24 N(CC[5a]) +RN8 C12 C[6a](C[5a]C[5a]2)(C[6a]C[6a]H)2{1|C<2>,1|S<2>,2|H<1>,3|C<3>} +RN8 C11 C[6a](C[5a]C[5a]2)(C[6a]C[6a]H)2{1|C<2>,1|S<2>,2|H<1>,3|C<3>} +RN8 C3 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +RN8 C9 C(C[5a]C[5a]2)(N) +RN8 N23 N(CC[5a]) +RN8 C19 C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(COO){1|C<2>,1|C<4>,2|C<3>} +RN8 O27 O(CC[5a]O) +RN8 O25 O(CC[5a]O) +RN8 S29 S[5a](C[5a]C[5a]C)2{1|C<2>,1|C<3>} +RN8 C1 C(CC[5a]HH)(H)3 +RN8 H4 H(C[6a]C[6a]2) +RN8 H5 H(C[6a]C[6a]2) +RN8 H6 H(C[6a]C[6a]2) +RN8 H7 H(CC[5a]CH) +RN8 H7A H(CC[5a]CH) +RN8 H8 H(CC[5a]CH) +RN8 H8A H(CC[5a]CH) +RN8 H2 H(CCHH) +RN8 H2A H(CCHH) +RN8 H2B H(CCHH) +RN8 H3 H(C[6a]C[6a]2) +RN8 H1 H(CCHH) +RN8 H1A H(CCHH) +RN8 H1B H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RN8 C4 C6 DOUBLE y 1.379 0.0100 1.379 0.0100 -RN8 C4 C11 SINGLE y 1.393 0.0100 1.393 0.0100 -RN8 C5 C12 DOUBLE y 1.393 0.0100 1.393 0.0100 -RN8 C5 C3 SINGLE y 1.379 0.0100 1.379 0.0100 -RN8 C6 C12 SINGLE y 1.393 0.0100 1.393 0.0100 -RN8 C7 C13 SINGLE n 1.486 0.0100 1.486 0.0100 -RN8 C7 C1 SINGLE n 1.510 0.0200 1.510 0.0200 -RN8 C8 C14 SINGLE n 1.486 0.0100 1.486 0.0100 -RN8 C8 C2 SINGLE n 1.510 0.0200 1.510 0.0200 -RN8 C10 C16 SINGLE n 1.420 0.0100 1.420 0.0100 -RN8 C10 N24 TRIPLE n 1.149 0.0200 1.149 0.0200 -RN8 C13 S29 SINGLE y 1.695 0.0200 1.695 0.0200 -RN8 C13 C15 DOUBLE y 1.358 0.0182 1.358 0.0182 -RN8 C15 C17 SINGLE y 1.403 0.0200 1.403 0.0200 -RN8 C15 C9 SINGLE n 1.420 0.0100 1.420 0.0100 -RN8 C17 C19 DOUBLE y 1.389 0.0200 1.389 0.0200 -RN8 C17 C11 SINGLE n 1.478 0.0100 1.478 0.0100 -RN8 C20 C22 SINGLE n 1.463 0.0200 1.463 0.0200 -RN8 C20 S30 SINGLE y 1.695 0.0200 1.695 0.0200 -RN8 C20 C18 DOUBLE y 1.389 0.0200 1.389 0.0200 -RN8 C21 O27 DOUBLE n 1.217 0.0200 1.217 0.0200 -RN8 C21 O25 SINGLE n 1.217 0.0200 1.217 0.0200 -RN8 C21 C19 SINGLE n 1.463 0.0200 1.463 0.0200 -RN8 C22 O28 DOUBLE n 1.217 0.0200 1.217 0.0200 -RN8 C22 O26 SINGLE n 1.217 0.0200 1.217 0.0200 -RN8 S30 C14 SINGLE y 1.695 0.0200 1.695 0.0200 -RN8 C14 C16 DOUBLE y 1.358 0.0182 1.358 0.0182 -RN8 C18 C12 SINGLE n 1.478 0.0100 1.478 0.0100 -RN8 C18 C16 SINGLE y 1.403 0.0200 1.403 0.0200 -RN8 C11 C3 DOUBLE y 1.393 0.0100 1.393 0.0100 -RN8 C9 N23 TRIPLE n 1.149 0.0200 1.149 0.0200 -RN8 C19 S29 SINGLE y 1.695 0.0200 1.695 0.0200 -RN8 C4 H4 SINGLE n 1.082 0.0130 0.939 0.0154 -RN8 C5 H5 SINGLE n 1.082 0.0130 0.939 0.0154 -RN8 C6 H6 SINGLE n 1.082 0.0130 0.939 0.0154 -RN8 C7 H7 SINGLE n 1.089 0.0100 0.974 0.0100 -RN8 C7 H7A SINGLE n 1.089 0.0100 0.974 0.0100 -RN8 C8 H8 SINGLE n 1.089 0.0100 0.974 0.0100 -RN8 C8 H8A SINGLE n 1.089 0.0100 0.974 0.0100 -RN8 C2 H2 SINGLE n 1.089 0.0100 0.973 0.0120 -RN8 C2 H2A SINGLE n 1.089 0.0100 0.973 0.0120 -RN8 C2 H2B SINGLE n 1.089 0.0100 0.973 0.0120 -RN8 C3 H3 SINGLE n 1.082 0.0130 0.939 0.0154 -RN8 C1 H1 SINGLE n 1.089 0.0100 0.973 0.0120 -RN8 C1 H1A SINGLE n 1.089 0.0100 0.973 0.0120 -RN8 C1 H1B SINGLE n 1.089 0.0100 0.973 0.0120 +RN8 C4 C6 DOUBLE y 1.382 0.0100 1.382 0.0100 +RN8 C4 C11 SINGLE y 1.392 0.0100 1.392 0.0100 +RN8 C5 C12 DOUBLE y 1.392 0.0100 1.392 0.0100 +RN8 C5 C3 SINGLE y 1.382 0.0100 1.382 0.0100 +RN8 C6 C12 SINGLE y 1.392 0.0100 1.392 0.0100 +RN8 C7 C13 SINGLE n 1.497 0.0144 1.497 0.0144 +RN8 C7 C1 SINGLE n 1.471 0.0200 1.471 0.0200 +RN8 C8 C14 SINGLE n 1.497 0.0144 1.497 0.0144 +RN8 C8 C2 SINGLE n 1.471 0.0200 1.471 0.0200 +RN8 C10 C16 SINGLE n 1.417 0.0100 1.417 0.0100 +RN8 C10 N24 TRIPLE n 1.142 0.0107 1.142 0.0107 +RN8 C13 S29 SINGLE y 1.728 0.0129 1.728 0.0129 +RN8 C13 C15 DOUBLE y 1.366 0.0188 1.366 0.0188 +RN8 C15 C17 SINGLE y 1.416 0.0200 1.416 0.0200 +RN8 C15 C9 SINGLE n 1.417 0.0100 1.417 0.0100 +RN8 C17 C19 DOUBLE y 1.380 0.0100 1.380 0.0100 +RN8 C17 C11 SINGLE n 1.486 0.0100 1.486 0.0100 +RN8 C20 C22 SINGLE n 1.487 0.0156 1.487 0.0156 +RN8 C20 S30 SINGLE y 1.724 0.0100 1.724 0.0100 +RN8 C20 C18 DOUBLE y 1.380 0.0100 1.380 0.0100 +RN8 C21 O27 DOUBLE n 1.253 0.0200 1.253 0.0200 +RN8 C21 O25 SINGLE n 1.253 0.0200 1.253 0.0200 +RN8 C21 C19 SINGLE n 1.487 0.0156 1.487 0.0156 +RN8 C22 O28 DOUBLE n 1.253 0.0200 1.253 0.0200 +RN8 C22 O26 SINGLE n 1.253 0.0200 1.253 0.0200 +RN8 S30 C14 SINGLE y 1.728 0.0129 1.728 0.0129 +RN8 C14 C16 DOUBLE y 1.366 0.0188 1.366 0.0188 +RN8 C18 C12 SINGLE n 1.486 0.0100 1.486 0.0100 +RN8 C18 C16 SINGLE y 1.416 0.0200 1.416 0.0200 +RN8 C11 C3 DOUBLE y 1.392 0.0100 1.392 0.0100 +RN8 C9 N23 TRIPLE n 1.142 0.0107 1.142 0.0107 +RN8 C19 S29 SINGLE y 1.724 0.0100 1.724 0.0100 +RN8 C4 H4 SINGLE n 1.085 0.0150 0.941 0.0128 +RN8 C5 H5 SINGLE n 1.085 0.0150 0.941 0.0128 +RN8 C6 H6 SINGLE n 1.085 0.0150 0.941 0.0128 +RN8 C7 H7 SINGLE n 1.092 0.0100 0.977 0.0191 +RN8 C7 H7A SINGLE n 1.092 0.0100 0.977 0.0191 +RN8 C8 H8 SINGLE n 1.092 0.0100 0.977 0.0191 +RN8 C8 H8A SINGLE n 1.092 0.0100 0.977 0.0191 +RN8 C2 H2 SINGLE n 1.092 0.0100 0.975 0.0134 +RN8 C2 H2A SINGLE n 1.092 0.0100 0.975 0.0134 +RN8 C2 H2B SINGLE n 1.092 0.0100 0.975 0.0134 +RN8 C3 H3 SINGLE n 1.085 0.0150 0.941 0.0128 +RN8 C1 H1 SINGLE n 1.092 0.0100 0.975 0.0134 +RN8 C1 H1A SINGLE n 1.092 0.0100 0.975 0.0134 +RN8 C1 H1B SINGLE n 1.092 0.0100 0.975 0.0134 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -128,82 +178,83 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RN8 C6 C4 C11 120.836 1.50 -RN8 C6 C4 H4 119.639 1.50 -RN8 C11 C4 H4 119.525 1.50 -RN8 C12 C5 C3 120.836 1.50 -RN8 C12 C5 H5 119.525 1.50 -RN8 C3 C5 H5 119.639 1.50 -RN8 C4 C6 C12 120.836 1.50 -RN8 C4 C6 H6 119.639 1.50 -RN8 C12 C6 H6 119.525 1.50 -RN8 C13 C7 C1 113.284 1.50 -RN8 C13 C7 H7 108.883 1.50 -RN8 C13 C7 H7A 108.883 1.50 -RN8 C1 C7 H7 108.959 1.50 -RN8 C1 C7 H7A 108.959 1.50 -RN8 H7 C7 H7A 107.724 1.50 -RN8 C14 C8 C2 113.284 1.50 -RN8 C14 C8 H8 108.883 1.50 -RN8 C14 C8 H8A 108.883 1.50 -RN8 C2 C8 H8 108.959 1.50 -RN8 C2 C8 H8A 108.959 1.50 -RN8 H8 C8 H8A 107.724 1.50 -RN8 C16 C10 N24 178.257 1.50 -RN8 C7 C13 S29 121.406 3.00 -RN8 C7 C13 C15 130.509 3.00 -RN8 S29 C13 C15 108.085 3.00 -RN8 C13 C15 C17 107.873 2.27 -RN8 C13 C15 C9 126.415 2.48 -RN8 C17 C15 C9 125.712 2.00 -RN8 C15 C17 C19 107.873 2.27 -RN8 C15 C17 C11 126.650 2.80 -RN8 C19 C17 C11 125.477 2.89 -RN8 C22 C20 S30 119.167 3.00 -RN8 C22 C20 C18 132.748 2.44 -RN8 S30 C20 C18 108.085 3.00 -RN8 O27 C21 O25 123.030 1.50 -RN8 O27 C21 C19 118.485 3.00 -RN8 O25 C21 C19 118.485 3.00 -RN8 C20 C22 O28 118.485 3.00 -RN8 C20 C22 O26 118.485 3.00 -RN8 O28 C22 O26 123.030 1.50 -RN8 C20 S30 C14 108.085 3.00 -RN8 C8 C14 S30 121.406 3.00 -RN8 C8 C14 C16 130.509 3.00 -RN8 S30 C14 C16 108.085 3.00 -RN8 C8 C2 H2 109.517 1.50 -RN8 C8 C2 H2A 109.517 1.50 -RN8 C8 C2 H2B 109.517 1.50 -RN8 H2 C2 H2A 109.422 1.50 -RN8 H2 C2 H2B 109.422 1.50 -RN8 H2A C2 H2B 109.422 1.50 -RN8 C20 C18 C12 125.477 2.89 -RN8 C20 C18 C16 107.873 2.27 -RN8 C12 C18 C16 126.650 2.80 -RN8 C10 C16 C14 126.415 2.48 -RN8 C10 C16 C18 125.712 2.00 -RN8 C14 C16 C18 107.873 2.27 -RN8 C5 C12 C6 118.328 1.50 -RN8 C5 C12 C18 120.836 1.50 -RN8 C6 C12 C18 120.836 1.50 -RN8 C4 C11 C17 120.836 1.50 -RN8 C4 C11 C3 118.328 1.50 -RN8 C17 C11 C3 120.836 1.50 -RN8 C5 C3 C11 120.836 1.50 -RN8 C5 C3 H3 119.639 1.50 -RN8 C11 C3 H3 119.525 1.50 -RN8 C15 C9 N23 178.257 1.50 -RN8 C17 C19 C21 132.748 2.44 -RN8 C17 C19 S29 108.085 3.00 -RN8 C21 C19 S29 119.167 3.00 -RN8 C13 S29 C19 108.085 3.00 -RN8 C7 C1 H1 109.517 1.50 -RN8 C7 C1 H1A 109.517 1.50 -RN8 C7 C1 H1B 109.517 1.50 -RN8 H1 C1 H1A 109.422 1.50 -RN8 H1 C1 H1B 109.422 1.50 -RN8 H1A C1 H1B 109.422 1.50 +RN8 C6 C4 C11 120.880 1.50 +RN8 C6 C4 H4 119.583 1.50 +RN8 C11 C4 H4 119.529 1.50 +RN8 C12 C5 C3 120.880 1.50 +RN8 C12 C5 H5 119.529 1.50 +RN8 C3 C5 H5 119.583 1.50 +RN8 C4 C6 C12 120.880 1.50 +RN8 C4 C6 H6 119.583 1.50 +RN8 C12 C6 H6 119.529 1.50 +RN8 C13 C7 C1 114.487 3.00 +RN8 C13 C7 H7 108.766 1.50 +RN8 C13 C7 H7A 108.766 1.50 +RN8 C1 C7 H7 108.434 3.00 +RN8 C1 C7 H7A 108.434 3.00 +RN8 H7 C7 H7A 107.297 1.50 +RN8 C14 C8 C2 114.487 3.00 +RN8 C14 C8 H8 108.766 1.50 +RN8 C14 C8 H8A 108.766 1.50 +RN8 C2 C8 H8 108.434 3.00 +RN8 C2 C8 H8A 108.434 3.00 +RN8 H8 C8 H8A 107.297 1.50 +RN8 C16 C10 N24 180.000 3.00 +RN8 C7 C13 S29 120.378 2.06 +RN8 C7 C13 C15 128.870 3.00 +RN8 S29 C13 C15 110.751 1.50 +RN8 C13 C15 C17 108.723 1.50 +RN8 C13 C15 C9 126.161 3.00 +RN8 C17 C15 C9 125.116 2.73 +RN8 C15 C17 C19 109.099 3.00 +RN8 C15 C17 C11 126.114 3.00 +RN8 C19 C17 C11 124.786 3.00 +RN8 C22 C20 S30 117.631 2.08 +RN8 C22 C20 C18 129.299 3.00 +RN8 S30 C20 C18 113.070 1.50 +RN8 O27 C21 O25 125.097 1.52 +RN8 O27 C21 C19 117.452 3.00 +RN8 O25 C21 C19 117.452 3.00 +RN8 C20 C22 O28 117.452 3.00 +RN8 C20 C22 O26 117.452 3.00 +RN8 O28 C22 O26 125.097 1.52 +RN8 C20 S30 C14 98.357 1.50 +RN8 C8 C14 S30 120.378 2.06 +RN8 C8 C14 C16 128.870 3.00 +RN8 S30 C14 C16 110.751 1.50 +RN8 C8 C2 H2 109.754 1.50 +RN8 C8 C2 H2A 109.754 1.50 +RN8 C8 C2 H2B 109.754 1.50 +RN8 H2 C2 H2A 109.323 2.47 +RN8 H2 C2 H2B 109.323 2.47 +RN8 H2A C2 H2B 109.323 2.47 +RN8 C20 C18 C12 124.786 3.00 +RN8 C20 C18 C16 109.099 3.00 +RN8 C12 C18 C16 126.114 3.00 +RN8 C10 C16 C14 126.161 3.00 +RN8 C10 C16 C18 125.116 2.73 +RN8 C14 C16 C18 108.723 1.50 +RN8 C5 C12 C6 118.255 1.50 +RN8 C5 C12 C18 120.872 1.50 +RN8 C6 C12 C18 120.872 1.50 +RN8 C4 C11 C17 120.872 1.50 +RN8 C4 C11 C3 118.255 1.50 +RN8 C17 C11 C3 120.872 1.50 +RN8 C5 C3 C11 120.880 1.50 +RN8 C5 C3 H3 119.583 1.50 +RN8 C11 C3 H3 119.529 1.50 +RN8 C15 C9 N23 180.000 3.00 +RN8 C17 C19 C21 129.299 3.00 +RN8 C17 C19 S29 113.070 1.50 +RN8 C21 C19 S29 117.631 2.08 +RN8 C13 S29 C19 98.357 1.50 +RN8 C7 C1 H1 109.754 1.50 +RN8 C7 C1 H1A 109.754 1.50 +RN8 C7 C1 H1B 109.754 1.50 +RN8 H1 C1 H1A 109.323 2.47 +RN8 H1 C1 H1B 109.323 2.47 +RN8 H1A C1 H1B 109.323 2.47 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -214,94 +265,117 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RN8 const_sp2_sp2_1 C11 C4 C6 C12 0.000 5.0 2 -RN8 const_47 C17 C11 C4 C6 180.000 10.0 2 -RN8 sp2_sp2_9 C17 C19 C21 O27 180.000 5.0 2 -RN8 const_36 C8 C14 S30 C20 180.000 10.0 2 -RN8 const_40 C8 C14 C16 C10 0.000 10.0 2 -RN8 const_43 C10 C16 C18 C20 180.000 10.0 2 -RN8 sp2_sp2_13 C5 C12 C18 C20 180.000 5.0 2 -RN8 const_sp2_sp2_9 C6 C12 C5 C3 0.000 5.0 2 -RN8 const_13 C11 C3 C5 C12 0.000 10.0 2 -RN8 const_17 C4 C11 C3 C5 0.000 10.0 2 -RN8 const_24 C21 C19 S29 C13 180.000 10.0 2 -RN8 const_sp2_sp2_5 C5 C12 C6 C4 0.000 5.0 2 -RN8 sp3_sp3_1 H1 C1 C7 C13 180.000 10.0 3 -RN8 sp2_sp3_2 S29 C13 C7 C1 -90.000 10.0 6 -RN8 sp2_sp3_8 S30 C14 C8 C2 -90.000 10.0 6 -RN8 sp3_sp3_10 H2 C2 C8 C14 180.000 10.0 3 -RN8 other_tor_1 N24 C10 C16 C14 90.000 10.0 1 -RN8 const_22 C7 C13 S29 C19 180.000 10.0 2 -RN8 const_52 C7 C13 C15 C9 0.000 10.0 2 -RN8 other_tor_3 N23 C9 C15 C13 90.000 10.0 1 -RN8 const_31 C9 C15 C17 C19 180.000 10.0 2 -RN8 sp2_sp2_1 C4 C11 C17 C15 180.000 5.0 2 -RN8 const_26 C15 C17 C19 C21 180.000 10.0 2 -RN8 sp2_sp2_7 S30 C20 C22 O28 0.000 5.0 2 -RN8 const_34 C22 C20 S30 C14 180.000 10.0 2 -RN8 const_56 C12 C18 C20 C22 0.000 10.0 2 +RN8 const_0 C11 C4 C6 C12 0.000 0.0 1 +RN8 const_1 C17 C11 C4 C6 180.000 0.0 1 +RN8 sp2_sp2_1 C17 C19 C21 O27 180.000 5.0 2 +RN8 const_2 C8 C14 S30 C20 180.000 0.0 1 +RN8 const_3 C8 C14 C16 C10 0.000 0.0 1 +RN8 const_4 C10 C16 C18 C20 180.000 0.0 1 +RN8 sp2_sp2_2 C5 C12 C18 C20 180.000 5.0 2 +RN8 const_5 C6 C12 C5 C3 0.000 0.0 1 +RN8 const_6 C11 C3 C5 C12 0.000 0.0 1 +RN8 const_7 C4 C11 C3 C5 0.000 0.0 1 +RN8 const_8 C21 C19 S29 C13 180.000 0.0 1 +RN8 const_9 C5 C12 C6 C4 0.000 0.0 1 +RN8 sp3_sp3_1 H1 C1 C7 C13 180.000 10.0 3 +RN8 sp2_sp3_1 S29 C13 C7 C1 -90.000 20.0 6 +RN8 sp2_sp3_2 S30 C14 C8 C2 -90.000 20.0 6 +RN8 sp3_sp3_2 H2 C2 C8 C14 180.000 10.0 3 +RN8 const_10 C7 C13 S29 C19 180.000 0.0 1 +RN8 const_11 C7 C13 C15 C9 0.000 0.0 1 +RN8 const_12 C9 C15 C17 C19 180.000 0.0 1 +RN8 sp2_sp2_3 C4 C11 C17 C15 180.000 5.0 2 +RN8 const_13 C15 C17 C19 C21 180.000 0.0 1 +RN8 sp2_sp2_4 S30 C20 C22 O28 0.000 5.0 2 +RN8 const_14 C22 C20 S30 C14 180.000 0.0 1 +RN8 const_15 C12 C18 C20 C22 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RN8 plan-1 C11 0.020 -RN8 plan-1 C12 0.020 -RN8 plan-1 C17 0.020 -RN8 plan-1 C18 0.020 -RN8 plan-1 C3 0.020 -RN8 plan-1 C4 0.020 -RN8 plan-1 C5 0.020 -RN8 plan-1 C6 0.020 -RN8 plan-1 H3 0.020 -RN8 plan-1 H4 0.020 -RN8 plan-1 H5 0.020 -RN8 plan-1 H6 0.020 -RN8 plan-2 C10 0.020 -RN8 plan-2 C12 0.020 -RN8 plan-2 C14 0.020 -RN8 plan-2 C16 0.020 -RN8 plan-2 C18 0.020 -RN8 plan-2 C20 0.020 -RN8 plan-2 C22 0.020 -RN8 plan-2 C8 0.020 -RN8 plan-2 S30 0.020 -RN8 plan-3 C11 0.020 -RN8 plan-3 C13 0.020 -RN8 plan-3 C15 0.020 -RN8 plan-3 C17 0.020 -RN8 plan-3 C19 0.020 -RN8 plan-3 C21 0.020 -RN8 plan-3 C7 0.020 -RN8 plan-3 C9 0.020 -RN8 plan-3 S29 0.020 -RN8 plan-4 C19 0.020 -RN8 plan-4 C21 0.020 -RN8 plan-4 O25 0.020 -RN8 plan-4 O27 0.020 -RN8 plan-5 C20 0.020 -RN8 plan-5 C22 0.020 -RN8 plan-5 O26 0.020 -RN8 plan-5 O28 0.020 +RN8 plan-1 C11 0.020 +RN8 plan-1 C12 0.020 +RN8 plan-1 C17 0.020 +RN8 plan-1 C18 0.020 +RN8 plan-1 C3 0.020 +RN8 plan-1 C4 0.020 +RN8 plan-1 C5 0.020 +RN8 plan-1 C6 0.020 +RN8 plan-1 H3 0.020 +RN8 plan-1 H4 0.020 +RN8 plan-1 H5 0.020 +RN8 plan-1 H6 0.020 +RN8 plan-2 C10 0.020 +RN8 plan-2 C12 0.020 +RN8 plan-2 C14 0.020 +RN8 plan-2 C16 0.020 +RN8 plan-2 C18 0.020 +RN8 plan-2 C20 0.020 +RN8 plan-2 C22 0.020 +RN8 plan-2 C8 0.020 +RN8 plan-2 S30 0.020 +RN8 plan-3 C11 0.020 +RN8 plan-3 C13 0.020 +RN8 plan-3 C15 0.020 +RN8 plan-3 C17 0.020 +RN8 plan-3 C19 0.020 +RN8 plan-3 C21 0.020 +RN8 plan-3 C7 0.020 +RN8 plan-3 C9 0.020 +RN8 plan-3 S29 0.020 +RN8 plan-4 C19 0.020 +RN8 plan-4 C21 0.020 +RN8 plan-4 O25 0.020 +RN8 plan-4 O27 0.020 +RN8 plan-5 C20 0.020 +RN8 plan-5 C22 0.020 +RN8 plan-5 O26 0.020 +RN8 plan-5 O28 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RN8 ring-1 C4 YES +RN8 ring-1 C5 YES +RN8 ring-1 C6 YES +RN8 ring-1 C12 YES +RN8 ring-1 C11 YES +RN8 ring-1 C3 YES +RN8 ring-2 C20 YES +RN8 ring-2 S30 YES +RN8 ring-2 C14 YES +RN8 ring-2 C18 YES +RN8 ring-2 C16 YES +RN8 ring-3 C13 YES +RN8 ring-3 C15 YES +RN8 ring-3 C17 YES +RN8 ring-3 C19 YES +RN8 ring-3 S29 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -RN8 SMILES ACDLabs 12.01 N#Cc1c(c(sc1CC)C(=O)O)c3ccc(c2c(C#N)c(sc2C(=O)O)CC)cc3 -RN8 SMILES_CANONICAL CACTVS 3.370 CCc1sc(C(O)=O)c(c2ccc(cc2)c3c(sc(CC)c3C#N)C(O)=O)c1C#N -RN8 SMILES CACTVS 3.370 CCc1sc(C(O)=O)c(c2ccc(cc2)c3c(sc(CC)c3C#N)C(O)=O)c1C#N -RN8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 CCc1c(c(c(s1)C(=O)O)c2ccc(cc2)c3c(c(sc3C(=O)O)CC)C#N)C#N -RN8 SMILES "OpenEye OEToolkits" 1.7.2 CCc1c(c(c(s1)C(=O)O)c2ccc(cc2)c3c(c(sc3C(=O)O)CC)C#N)C#N -RN8 InChI InChI 1.03 InChI=1S/C22H16N2O4S2/c1-3-15-13(9-23)17(19(29-15)21(25)26)11-5-7-12(8-6-11)18-14(10-24)16(4-2)30-20(18)22(27)28/h5-8H,3-4H2,1-2H3,(H,25,26)(H,27,28) -RN8 InChIKey InChI 1.03 BWTPBGGGXPNPMW-UHFFFAOYSA-N +RN8 SMILES ACDLabs 12.01 "N#Cc1c(c(sc1CC)C(=O)O)c3ccc(c2c(C#N)c(sc2C(=O)O)CC)cc3" +RN8 SMILES_CANONICAL CACTVS 3.370 "CCc1sc(C(O)=O)c(c2ccc(cc2)c3c(sc(CC)c3C#N)C(O)=O)c1C#N" +RN8 SMILES CACTVS 3.370 "CCc1sc(C(O)=O)c(c2ccc(cc2)c3c(sc(CC)c3C#N)C(O)=O)c1C#N" +RN8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCc1c(c(c(s1)C(=O)O)c2ccc(cc2)c3c(c(sc3C(=O)O)CC)C#N)C#N" +RN8 SMILES "OpenEye OEToolkits" 1.7.2 "CCc1c(c(c(s1)C(=O)O)c2ccc(cc2)c3c(c(sc3C(=O)O)CC)C#N)C#N" +RN8 InChI InChI 1.03 "InChI=1S/C22H16N2O4S2/c1-3-15-13(9-23)17(19(29-15)21(25)26)11-5-7-12(8-6-11)18-14(10-24)16(4-2)30-20(18)22(27)28/h5-8H,3-4H2,1-2H3,(H,25,26)(H,27,28)" +RN8 InChIKey InChI 1.03 BWTPBGGGXPNPMW-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RN8 acedrg 243 "dictionary generator" -RN8 acedrg_database 11 "data source" -RN8 rdkit 2017.03.2 "Chemoinformatics tool" -RN8 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RN8 acedrg 326 "dictionary generator" +RN8 acedrg_database 12 "data source" +RN8 rdkit 2023.03.3 "Chemoinformatics tool" +RN8 servalcat 0.4.120 'optimization tool' diff --git a/r/RQV.cif b/r/RQV.cif index 386ba8cd7..308d7f922 100644 --- a/r/RQV.cif +++ b/r/RQV.cif @@ -7,134 +7,191 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RQV RQV N-(4-{7-cyano-4-[(morpholin-4-yl)methyl]quinolin-2-yl}phenyl)acetamide NON-POLYMER 51 29 . +RQV RQV "N-(4-{7-cyano-4-[(morpholin-4-yl)methyl]quinolin-2-yl}phenyl)acetamide" NON-POLYMER 51 29 . data_comp_RQV loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RQV C2 C CR6 0 -3.715 2.131 -6.548 -RQV C3 C CR16 0 -4.388 1.265 -7.388 -RQV O3 O O2 0 -3.296 -6.242 -2.883 -RQV N2 N NH1 0 -7.812 -5.426 -11.691 -RQV C1 C CR16 0 -2.875 1.617 -5.549 -RQV C23 C CSP 0 -3.876 3.554 -6.697 -RQV C4 C CR66 0 -4.231 -0.134 -7.243 -RQV C5 C CR66 0 -3.376 -0.665 -6.226 -RQV C6 C CR16 0 -2.703 0.267 -5.387 -RQV N1 N NRD6 0 -4.933 -0.928 -8.114 -RQV C7 C CR6 0 -4.810 -2.249 -8.011 -RQV C8 C CR16 0 -3.985 -2.852 -7.033 -RQV C9 C CR6 0 -3.271 -2.095 -6.136 -RQV C10 C CR6 0 -5.590 -3.072 -8.975 -RQV C11 C CR16 0 -5.571 -2.795 -10.342 -RQV C12 C CR16 0 -6.296 -3.558 -11.243 -RQV C13 C CR6 0 -7.063 -4.633 -10.791 -RQV C14 C CR16 0 -7.090 -4.921 -9.425 -RQV C15 C CR16 0 -6.361 -4.148 -8.538 -RQV C16 C C 0 -7.402 -5.979 -12.858 -RQV O1 O O 0 -6.284 -6.457 -13.017 -RQV C17 C CH3 0 -8.421 -5.972 -13.961 -RQV C18 C CH2 0 -2.385 -2.757 -5.095 -RQV N3 N NT 0 -2.784 -4.122 -4.722 -RQV C19 C CH2 0 -1.698 -4.831 -4.045 -RQV C20 C CH2 0 -2.130 -6.233 -3.696 -RQV C21 C CH2 0 -4.357 -5.540 -3.518 -RQV C22 C CH2 0 -3.965 -4.124 -3.858 -RQV N4 N NSP 0 -4.042 4.693 -6.760 -RQV H3 H H 0 -4.955 1.606 -8.062 -RQV HN2 H H 0 -8.641 -5.579 -11.458 -RQV H22 H H 0 -2.416 2.211 -4.976 -RQV H6 H H 0 -2.132 -0.040 -4.707 -RQV H8 H H 0 -3.930 -3.791 -6.997 -RQV H11 H H 0 -5.057 -2.072 -10.663 -RQV H12 H H 0 -6.269 -3.353 -12.162 -RQV H14 H H 0 -7.605 -5.643 -9.108 -RQV H15 H H 0 -6.389 -4.356 -7.618 -RQV H173 H H 0 -9.172 -6.536 -13.714 -RQV H171 H H 0 -8.018 -6.310 -14.778 -RQV H172 H H 0 -8.734 -5.064 -14.109 -RQV H182 H H 0 -2.380 -2.207 -4.282 -RQV H181 H H 0 -1.467 -2.776 -5.443 -RQV H191 H H 0 -1.450 -4.349 -3.225 -RQV H192 H H 0 -0.910 -4.868 -4.631 -RQV H201 H H 0 -1.404 -6.684 -3.220 -RQV H202 H H 0 -2.308 -6.731 -4.520 -RQV H211 H H 0 -5.134 -5.525 -2.924 -RQV H212 H H 0 -4.610 -6.010 -4.338 -RQV H221 H H 0 -4.714 -3.678 -4.313 -RQV H222 H H 0 -3.771 -3.630 -3.030 +RQV C2 C1 C CR6 0 -3.715 2.143 -6.658 +RQV C3 C2 C CR16 0 -4.333 1.234 -7.487 +RQV O3 O1 O O2 0 -3.227 -6.302 -2.820 +RQV N2 N1 N NH1 0 -7.549 -5.537 -11.811 +RQV C1 C3 C CR16 0 -2.926 1.693 -5.590 +RQV C23 C4 C CSP 0 -3.878 3.559 -6.880 +RQV C4 C5 C CR66 0 -4.168 -0.149 -7.268 +RQV C5 C6 C CR66 0 -3.368 -0.617 -6.188 +RQV C6 C7 C CR16 0 -2.756 0.360 -5.360 +RQV N1 N2 N N20 0 -4.809 -0.982 -8.142 +RQV C7 C8 C CR6 0 -4.716 -2.297 -7.986 +RQV C8 C9 C CR16 0 -3.912 -2.847 -6.948 +RQV C9 C10 C CR6 0 -3.258 -2.044 -6.031 +RQV C10 C11 C CR6 0 -5.434 -3.139 -8.999 +RQV C11 C12 C CR16 0 -5.889 -2.586 -10.196 +RQV C12 C13 C CR16 0 -6.564 -3.333 -11.138 +RQV C13 C14 C CR6 0 -6.853 -4.679 -10.911 +RQV C14 C15 C CR16 0 -6.427 -5.237 -9.705 +RQV C15 C16 C CR16 0 -5.748 -4.479 -8.774 +RQV C16 C17 C C 0 -8.091 -5.321 -13.045 +RQV O1 O2 O O 0 -8.062 -4.244 -13.631 +RQV C17 C18 C CH3 0 -8.754 -6.516 -13.680 +RQV C18 C19 C CH2 0 -2.426 -2.688 -4.936 +RQV N3 N3 N N30 0 -2.849 -4.057 -4.540 +RQV C19 C20 C CH2 0 -1.709 -4.914 -4.137 +RQV C20 C21 C CH2 0 -2.186 -6.308 -3.804 +RQV C21 C22 C CH2 0 -4.334 -5.465 -3.175 +RQV C22 C23 C CH2 0 -3.899 -4.053 -3.494 +RQV N4 N4 N NSP 0 -4.007 4.681 -7.056 +RQV H3 H3 H H 0 -4.858 1.534 -8.204 +RQV HN2 HN2 H H 0 -7.647 -6.362 -11.511 +RQV H22 H22 H H 0 -2.505 2.318 -5.021 +RQV H6 H6 H H 0 -2.220 0.094 -4.635 +RQV H8 H8 H H 0 -3.845 -3.779 -6.860 +RQV H11 H11 H H 0 -5.705 -1.684 -10.392 +RQV H12 H12 H H 0 -6.834 -2.924 -11.937 +RQV H14 H14 H H 0 -6.606 -6.143 -9.520 +RQV H15 H15 H H 0 -5.480 -4.895 -7.975 +RQV H173 H173 H H 0 -9.114 -6.268 -14.545 +RQV H171 H171 H H 0 -9.473 -6.829 -13.111 +RQV H172 H172 H H 0 -8.104 -7.225 -13.795 +RQV H182 H182 H H 0 -2.446 -2.113 -4.140 +RQV H181 H181 H H 0 -1.494 -2.712 -5.248 +RQV H191 H191 H H 0 -1.255 -4.527 -3.355 +RQV H192 H192 H H 0 -1.057 -4.967 -4.871 +RQV H201 H201 H H 0 -1.430 -6.831 -3.462 +RQV H202 H202 H H 0 -2.510 -6.746 -4.623 +RQV H211 H211 H H 0 -4.798 -5.846 -3.954 +RQV H212 H212 H H 0 -4.968 -5.443 -2.427 +RQV H221 H221 H H 0 -4.676 -3.540 -3.807 +RQV H222 H222 H H 0 -3.561 -3.624 -2.676 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RQV C2 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CN){1|C<3>,1|H<1>,1|N<2>} +RQV C3 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(H){1|H<1>,3|C<3>} +RQV O3 O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +RQV N2 N(C[6a]C[6a]2)(CCO)(H) +RQV C1 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +RQV C23 C(C[6a]C[6a]2)(N) +RQV C4 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|C<2>,1|C<4>,1|H<1>,3|C<3>} +RQV C5 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>} +RQV C6 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|C<4>,1|N<2>,2|C<3>} +RQV N1 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2){2|H<1>,5|C<3>} +RQV C7 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>} +RQV C8 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]C)(H){4|C<3>} +RQV C9 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CN[6]HH){1|H<1>,1|N<2>,3|C<3>} +RQV C10 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>} +RQV C11 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +RQV C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +RQV C13 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +RQV C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +RQV C15 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +RQV C16 C(NC[6a]H)(CH3)(O) +RQV O1 O(CCN) +RQV C17 C(CNO)(H)3 +RQV C18 C(C[6a]C[6a,6a]C[6a])(N[6]C[6]2)(H)2 +RQV N3 N[6](C[6]C[6]HH)2(CC[6a]HH){1|O<2>,4|H<1>} +RQV C19 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +RQV C20 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +RQV C21 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +RQV C22 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +RQV N4 N(CC[6a]) +RQV H3 H(C[6a]C[6a,6a]C[6a]) +RQV HN2 H(NC[6a]C) +RQV H22 H(C[6a]C[6a]2) +RQV H6 H(C[6a]C[6a,6a]C[6a]) +RQV H8 H(C[6a]C[6a]2) +RQV H11 H(C[6a]C[6a]2) +RQV H12 H(C[6a]C[6a]2) +RQV H14 H(C[6a]C[6a]2) +RQV H15 H(C[6a]C[6a]2) +RQV H173 H(CCHH) +RQV H171 H(CCHH) +RQV H172 H(CCHH) +RQV H182 H(CC[6a]N[6]H) +RQV H181 H(CC[6a]N[6]H) +RQV H191 H(C[6]C[6]N[6]H) +RQV H192 H(C[6]C[6]N[6]H) +RQV H201 H(C[6]C[6]O[6]H) +RQV H202 H(C[6]C[6]O[6]H) +RQV H211 H(C[6]C[6]O[6]H) +RQV H212 H(C[6]C[6]O[6]H) +RQV H221 H(C[6]C[6]N[6]H) +RQV H222 H(C[6]C[6]N[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RQV C16 C17 SINGLE n 1.501 0.0141 1.501 0.0141 -RQV C16 O1 DOUBLE n 1.226 0.0169 1.226 0.0169 -RQV N2 C16 SINGLE n 1.353 0.0110 1.353 0.0110 -RQV N2 C13 SINGLE n 1.414 0.0100 1.414 0.0100 -RQV C12 C13 SINGLE y 1.392 0.0100 1.392 0.0100 -RQV C11 C12 DOUBLE y 1.381 0.0100 1.381 0.0100 -RQV C13 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 -RQV C10 C11 SINGLE y 1.391 0.0100 1.391 0.0100 -RQV C14 C15 SINGLE y 1.381 0.0100 1.381 0.0100 -RQV C10 C15 DOUBLE y 1.391 0.0100 1.391 0.0100 -RQV C7 C10 SINGLE n 1.487 0.0100 1.487 0.0100 -RQV N1 C7 SINGLE y 1.327 0.0100 1.327 0.0100 -RQV C7 C8 DOUBLE y 1.411 0.0100 1.411 0.0100 -RQV C4 N1 DOUBLE y 1.369 0.0100 1.369 0.0100 -RQV C8 C9 SINGLE y 1.367 0.0100 1.367 0.0100 -RQV C3 C4 SINGLE y 1.411 0.0101 1.411 0.0101 -RQV C4 C5 SINGLE y 1.424 0.0100 1.424 0.0100 -RQV C5 C9 DOUBLE y 1.427 0.0100 1.427 0.0100 -RQV C9 C18 SINGLE n 1.510 0.0109 1.510 0.0109 -RQV C2 C3 DOUBLE y 1.378 0.0100 1.378 0.0100 -RQV C5 C6 SINGLE y 1.417 0.0100 1.417 0.0100 -RQV C2 C23 SINGLE n 1.440 0.0102 1.440 0.0102 -RQV C2 C1 SINGLE y 1.399 0.0124 1.399 0.0124 -RQV C18 N3 SINGLE n 1.465 0.0100 1.465 0.0100 -RQV C1 C6 DOUBLE y 1.366 0.0125 1.366 0.0125 -RQV C23 N4 TRIPLE n 1.149 0.0200 1.149 0.0200 -RQV N3 C22 SINGLE n 1.459 0.0100 1.459 0.0100 -RQV N3 C19 SINGLE n 1.459 0.0100 1.459 0.0100 -RQV C21 C22 SINGLE n 1.506 0.0100 1.506 0.0100 -RQV C19 C20 SINGLE n 1.506 0.0100 1.506 0.0100 -RQV O3 C21 SINGLE n 1.420 0.0100 1.420 0.0100 -RQV O3 C20 SINGLE n 1.420 0.0100 1.420 0.0100 -RQV C3 H3 SINGLE n 1.082 0.0130 0.945 0.0200 -RQV N2 HN2 SINGLE n 1.016 0.0100 0.874 0.0200 -RQV C1 H22 SINGLE n 1.082 0.0130 0.945 0.0184 -RQV C6 H6 SINGLE n 1.082 0.0130 0.943 0.0175 -RQV C8 H8 SINGLE n 1.082 0.0130 0.942 0.0177 -RQV C11 H11 SINGLE n 1.082 0.0130 0.944 0.0154 -RQV C12 H12 SINGLE n 1.082 0.0130 0.942 0.0198 -RQV C14 H14 SINGLE n 1.082 0.0130 0.942 0.0198 -RQV C15 H15 SINGLE n 1.082 0.0130 0.944 0.0154 -RQV C17 H173 SINGLE n 1.089 0.0100 0.971 0.0140 -RQV C17 H171 SINGLE n 1.089 0.0100 0.971 0.0140 -RQV C17 H172 SINGLE n 1.089 0.0100 0.971 0.0140 -RQV C18 H182 SINGLE n 1.089 0.0100 0.982 0.0103 -RQV C18 H181 SINGLE n 1.089 0.0100 0.982 0.0103 -RQV C19 H191 SINGLE n 1.089 0.0100 0.983 0.0103 -RQV C19 H192 SINGLE n 1.089 0.0100 0.983 0.0103 -RQV C20 H201 SINGLE n 1.089 0.0100 0.978 0.0127 -RQV C20 H202 SINGLE n 1.089 0.0100 0.978 0.0127 -RQV C21 H211 SINGLE n 1.089 0.0100 0.978 0.0127 -RQV C21 H212 SINGLE n 1.089 0.0100 0.978 0.0127 -RQV C22 H221 SINGLE n 1.089 0.0100 0.983 0.0103 -RQV C22 H222 SINGLE n 1.089 0.0100 0.983 0.0103 +RQV C16 C17 SINGLE n 1.500 0.0160 1.500 0.0160 +RQV C16 O1 DOUBLE n 1.226 0.0167 1.226 0.0167 +RQV N2 C16 SINGLE n 1.353 0.0115 1.353 0.0115 +RQV N2 C13 SINGLE n 1.414 0.0100 1.414 0.0100 +RQV C12 C13 SINGLE y 1.393 0.0100 1.393 0.0100 +RQV C11 C12 DOUBLE y 1.379 0.0100 1.379 0.0100 +RQV C13 C14 DOUBLE y 1.393 0.0100 1.393 0.0100 +RQV C10 C11 SINGLE y 1.390 0.0100 1.390 0.0100 +RQV C14 C15 SINGLE y 1.379 0.0100 1.379 0.0100 +RQV C10 C15 DOUBLE y 1.390 0.0100 1.390 0.0100 +RQV C7 C10 SINGLE n 1.486 0.0100 1.486 0.0100 +RQV N1 C7 SINGLE y 1.325 0.0100 1.325 0.0100 +RQV C7 C8 DOUBLE y 1.417 0.0100 1.417 0.0100 +RQV C4 N1 DOUBLE y 1.369 0.0100 1.369 0.0100 +RQV C8 C9 SINGLE y 1.367 0.0175 1.367 0.0175 +RQV C3 C4 SINGLE y 1.410 0.0109 1.410 0.0109 +RQV C4 C5 SINGLE y 1.423 0.0100 1.423 0.0100 +RQV C5 C9 DOUBLE y 1.433 0.0100 1.433 0.0100 +RQV C9 C18 SINGLE n 1.509 0.0100 1.509 0.0100 +RQV C2 C3 DOUBLE y 1.378 0.0112 1.378 0.0112 +RQV C5 C6 SINGLE y 1.415 0.0100 1.415 0.0100 +RQV C2 C23 SINGLE n 1.442 0.0100 1.442 0.0100 +RQV C2 C1 SINGLE y 1.405 0.0142 1.405 0.0142 +RQV C18 N3 SINGLE n 1.471 0.0100 1.471 0.0100 +RQV C1 C6 DOUBLE y 1.364 0.0100 1.364 0.0100 +RQV C23 N4 TRIPLE n 1.143 0.0104 1.143 0.0104 +RQV N3 C22 SINGLE n 1.460 0.0124 1.460 0.0124 +RQV N3 C19 SINGLE n 1.460 0.0124 1.460 0.0124 +RQV C21 C22 SINGLE n 1.506 0.0113 1.506 0.0113 +RQV C19 C20 SINGLE n 1.506 0.0113 1.506 0.0113 +RQV O3 C21 SINGLE n 1.420 0.0130 1.420 0.0130 +RQV O3 C20 SINGLE n 1.420 0.0130 1.420 0.0130 +RQV C3 H3 SINGLE n 1.085 0.0150 0.938 0.0104 +RQV N2 HN2 SINGLE n 1.013 0.0120 0.879 0.0200 +RQV C1 H22 SINGLE n 1.085 0.0150 0.944 0.0182 +RQV C6 H6 SINGLE n 1.085 0.0150 0.943 0.0187 +RQV C8 H8 SINGLE n 1.085 0.0150 0.942 0.0153 +RQV C11 H11 SINGLE n 1.085 0.0150 0.943 0.0186 +RQV C12 H12 SINGLE n 1.085 0.0150 0.942 0.0189 +RQV C14 H14 SINGLE n 1.085 0.0150 0.942 0.0189 +RQV C15 H15 SINGLE n 1.085 0.0150 0.943 0.0186 +RQV C17 H173 SINGLE n 1.092 0.0100 0.969 0.0173 +RQV C17 H171 SINGLE n 1.092 0.0100 0.969 0.0173 +RQV C17 H172 SINGLE n 1.092 0.0100 0.969 0.0173 +RQV C18 H182 SINGLE n 1.092 0.0100 0.982 0.0141 +RQV C18 H181 SINGLE n 1.092 0.0100 0.982 0.0141 +RQV C19 H191 SINGLE n 1.092 0.0100 0.982 0.0103 +RQV C19 H192 SINGLE n 1.092 0.0100 0.982 0.0103 +RQV C20 H201 SINGLE n 1.092 0.0100 0.981 0.0188 +RQV C20 H202 SINGLE n 1.092 0.0100 0.981 0.0188 +RQV C21 H211 SINGLE n 1.092 0.0100 0.981 0.0188 +RQV C21 H212 SINGLE n 1.092 0.0100 0.981 0.0188 +RQV C22 H221 SINGLE n 1.092 0.0100 0.982 0.0103 +RQV C22 H222 SINGLE n 1.092 0.0100 0.982 0.0103 loop_ _chem_comp_angle.comp_id @@ -143,99 +200,99 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RQV C3 C2 C23 120.260 1.50 -RQV C3 C2 C1 119.427 1.50 -RQV C23 C2 C1 120.312 1.50 -RQV C4 C3 C2 119.723 1.50 -RQV C4 C3 H3 119.990 1.50 -RQV C2 C3 H3 120.287 1.50 -RQV C21 O3 C20 109.829 1.50 -RQV C16 N2 C13 127.894 1.50 -RQV C16 N2 HN2 116.432 1.78 -RQV C13 N2 HN2 115.674 1.69 -RQV C2 C1 C6 121.372 1.50 -RQV C2 C1 H22 119.488 1.50 -RQV C6 C1 H22 119.140 1.50 -RQV C2 C23 N4 177.968 1.50 -RQV N1 C4 C3 117.163 1.50 -RQV N1 C4 C5 122.910 1.50 -RQV C3 C4 C5 119.927 1.50 -RQV C4 C5 C9 117.889 1.50 -RQV C4 C5 C6 118.326 1.50 -RQV C9 C5 C6 123.785 1.50 -RQV C5 C6 C1 121.224 1.50 -RQV C5 C6 H6 119.353 1.50 -RQV C1 C6 H6 119.423 1.50 -RQV C7 N1 C4 117.963 1.50 -RQV C10 C7 N1 116.849 1.50 -RQV C10 C7 C8 121.460 1.50 -RQV N1 C7 C8 121.692 1.50 -RQV C7 C8 C9 120.693 1.50 -RQV C7 C8 H8 119.808 1.50 -RQV C9 C8 H8 119.499 1.50 -RQV C8 C9 C5 118.853 1.50 -RQV C8 C9 C18 121.088 1.50 -RQV C5 C9 C18 120.058 1.88 -RQV C11 C10 C15 118.102 1.50 -RQV C11 C10 C7 120.949 1.50 -RQV C15 C10 C7 120.949 1.50 -RQV C12 C11 C10 121.410 1.50 -RQV C12 C11 H11 119.096 1.50 -RQV C10 C11 H11 119.494 1.50 -RQV C13 C12 C11 119.987 1.50 -RQV C13 C12 H12 119.945 1.50 -RQV C11 C12 H12 120.068 1.50 -RQV N2 C13 C12 120.449 3.00 -RQV N2 C13 C14 120.449 3.00 -RQV C12 C13 C14 119.102 1.50 -RQV C13 C14 C15 119.987 1.50 -RQV C13 C14 H14 119.945 1.50 -RQV C15 C14 H14 120.068 1.50 -RQV C14 C15 C10 121.410 1.50 -RQV C14 C15 H15 119.096 1.50 -RQV C10 C15 H15 119.494 1.50 -RQV C17 C16 O1 121.781 1.50 -RQV C17 C16 N2 115.097 1.50 -RQV O1 C16 N2 123.122 1.50 -RQV C16 C17 H173 109.546 1.50 -RQV C16 C17 H171 109.546 1.50 -RQV C16 C17 H172 109.546 1.50 -RQV H173 C17 H171 109.365 1.50 -RQV H173 C17 H172 109.365 1.50 -RQV H171 C17 H172 109.365 1.50 -RQV C9 C18 N3 113.031 1.56 -RQV C9 C18 H182 108.760 1.50 -RQV C9 C18 H181 108.760 1.50 -RQV N3 C18 H182 108.836 1.50 -RQV N3 C18 H181 108.836 1.50 -RQV H182 C18 H181 107.700 1.50 -RQV C18 N3 C22 111.009 1.50 -RQV C18 N3 C19 111.009 1.50 -RQV C22 N3 C19 108.505 1.50 -RQV N3 C19 C20 109.992 1.50 -RQV N3 C19 H191 109.660 1.50 -RQV N3 C19 H192 109.660 1.50 -RQV C20 C19 H191 109.668 1.50 -RQV C20 C19 H192 109.668 1.50 -RQV H191 C19 H192 108.316 1.50 -RQV C19 C20 O3 111.652 1.50 -RQV C19 C20 H201 109.301 1.50 -RQV C19 C20 H202 109.301 1.50 -RQV O3 C20 H201 109.195 1.50 -RQV O3 C20 H202 109.195 1.50 -RQV H201 C20 H202 108.175 1.50 -RQV C22 C21 O3 111.652 1.50 -RQV C22 C21 H211 109.301 1.50 -RQV C22 C21 H212 109.301 1.50 -RQV O3 C21 H211 109.195 1.50 -RQV O3 C21 H212 109.195 1.50 -RQV H211 C21 H212 108.175 1.50 -RQV N3 C22 C21 109.992 1.50 -RQV N3 C22 H221 109.660 1.50 -RQV N3 C22 H222 109.660 1.50 -RQV C21 C22 H221 109.668 1.50 -RQV C21 C22 H222 109.668 1.50 -RQV H221 C22 H222 108.316 1.50 +RQV C3 C2 C23 120.326 2.79 +RQV C3 C2 C1 119.931 1.50 +RQV C23 C2 C1 119.743 1.50 +RQV C4 C3 C2 119.757 1.50 +RQV C4 C3 H3 120.020 1.50 +RQV C2 C3 H3 120.223 1.50 +RQV C21 O3 C20 109.840 1.50 +RQV C16 N2 C13 127.846 1.81 +RQV C16 N2 HN2 116.458 3.00 +RQV C13 N2 HN2 115.696 3.00 +RQV C2 C1 C6 120.623 1.50 +RQV C2 C1 H22 119.937 1.50 +RQV C6 C1 H22 119.439 1.50 +RQV C2 C23 N4 180.000 3.00 +RQV N1 C4 C3 117.144 1.50 +RQV N1 C4 C5 122.912 1.50 +RQV C3 C4 C5 119.944 1.50 +RQV C4 C5 C9 117.968 1.50 +RQV C4 C5 C6 118.535 1.50 +RQV C9 C5 C6 123.497 1.71 +RQV C5 C6 C1 121.209 1.50 +RQV C5 C6 H6 119.413 1.50 +RQV C1 C6 H6 119.378 1.50 +RQV C7 N1 C4 118.146 1.50 +RQV C10 C7 N1 116.895 1.50 +RQV C10 C7 C8 121.460 1.50 +RQV N1 C7 C8 121.645 1.50 +RQV C7 C8 C9 120.395 1.50 +RQV C7 C8 H8 120.063 1.50 +RQV C9 C8 H8 119.542 1.50 +RQV C8 C9 C5 118.934 1.50 +RQV C8 C9 C18 120.974 3.00 +RQV C5 C9 C18 120.092 3.00 +RQV C11 C10 C15 118.149 1.50 +RQV C11 C10 C7 120.925 1.50 +RQV C15 C10 C7 120.925 1.50 +RQV C12 C11 C10 121.246 1.50 +RQV C12 C11 H11 119.167 1.50 +RQV C10 C11 H11 119.589 1.50 +RQV C13 C12 C11 120.129 1.50 +RQV C13 C12 H12 119.914 1.50 +RQV C11 C12 H12 119.957 1.50 +RQV N2 C13 C12 120.452 3.00 +RQV N2 C13 C14 120.452 3.00 +RQV C12 C13 C14 119.096 1.50 +RQV C13 C14 C15 120.129 1.50 +RQV C13 C14 H14 119.914 1.50 +RQV C15 C14 H14 119.957 1.50 +RQV C14 C15 C10 121.246 1.50 +RQV C14 C15 H15 119.167 1.50 +RQV C10 C15 H15 119.589 1.50 +RQV C17 C16 O1 121.839 1.50 +RQV C17 C16 N2 115.125 1.50 +RQV O1 C16 N2 123.036 1.50 +RQV C16 C17 H173 109.598 1.50 +RQV C16 C17 H171 109.598 1.50 +RQV C16 C17 H172 109.598 1.50 +RQV H173 C17 H171 109.363 2.66 +RQV H173 C17 H172 109.363 2.66 +RQV H171 C17 H172 109.363 2.66 +RQV C9 C18 N3 113.025 1.50 +RQV C9 C18 H182 108.760 1.50 +RQV C9 C18 H181 108.760 1.50 +RQV N3 C18 H182 108.888 1.50 +RQV N3 C18 H181 108.888 1.50 +RQV H182 C18 H181 107.748 1.50 +RQV C18 N3 C22 110.895 1.57 +RQV C18 N3 C19 110.895 1.57 +RQV C22 N3 C19 108.878 1.50 +RQV N3 C19 C20 110.216 1.50 +RQV N3 C19 H191 109.607 1.50 +RQV N3 C19 H192 109.607 1.50 +RQV C20 C19 H191 109.683 1.50 +RQV C20 C19 H192 109.683 1.50 +RQV H191 C19 H192 108.330 1.71 +RQV C19 C20 O3 111.608 1.50 +RQV C19 C20 H201 109.319 1.50 +RQV C19 C20 H202 109.319 1.50 +RQV O3 C20 H201 109.192 1.50 +RQV O3 C20 H202 109.192 1.50 +RQV H201 C20 H202 108.237 1.54 +RQV C22 C21 O3 111.608 1.50 +RQV C22 C21 H211 109.319 1.50 +RQV C22 C21 H212 109.319 1.50 +RQV O3 C21 H211 109.192 1.50 +RQV O3 C21 H212 109.192 1.50 +RQV H211 C21 H212 108.237 1.54 +RQV N3 C22 C21 110.216 1.50 +RQV N3 C22 H221 109.607 1.50 +RQV N3 C22 H222 109.607 1.50 +RQV C21 C22 H221 109.683 1.50 +RQV C21 C22 H222 109.683 1.50 +RQV H221 C22 H222 108.330 1.71 loop_ _chem_comp_tor.comp_id @@ -247,36 +304,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RQV const_23 C23 C2 C3 C4 180.000 10.0 2 -RQV const_62 C6 C1 C2 C23 180.000 10.0 2 -RQV other_tor_1 N4 C23 C2 C3 90.000 10.0 1 -RQV const_47 C10 C7 C8 C9 180.000 10.0 2 -RQV sp2_sp2_10 C11 C10 C7 N1 0.000 5.0 2 -RQV const_50 C7 C8 C9 C18 180.000 10.0 2 -RQV sp2_sp3_8 C8 C9 C18 N3 -90.000 10.0 6 -RQV const_sp2_sp2_1 C15 C10 C11 C12 0.000 5.0 2 -RQV const_57 C11 C10 C15 C14 0.000 10.0 2 -RQV const_sp2_sp2_5 C10 C11 C12 C13 0.000 5.0 2 -RQV const_10 C11 C12 C13 N2 180.000 10.0 2 -RQV const_15 N2 C13 C14 C15 180.000 10.0 2 -RQV const_17 C13 C14 C15 C10 0.000 10.0 2 -RQV sp2_sp3_1 O1 C16 C17 H173 0.000 10.0 6 -RQV const_26 C2 C3 C4 N1 180.000 10.0 2 -RQV sp3_sp3_35 C9 C18 N3 C22 -60.000 10.0 3 -RQV sp3_sp3_20 C20 C19 N3 C18 60.000 10.0 3 -RQV sp3_sp3_14 C21 C22 N3 C18 180.000 10.0 3 -RQV sp3_sp3_25 N3 C19 C20 O3 60.000 10.0 3 -RQV sp3_sp3_4 O3 C21 C22 N3 -60.000 10.0 3 -RQV sp3_sp3_40 C19 C20 O3 C21 180.000 10.0 3 -RQV sp3_sp3_1 C22 C21 O3 C20 60.000 10.0 3 -RQV sp2_sp2_5 C12 C13 N2 C16 180.000 5.0 2 -RQV sp2_sp2_1 C17 C16 N2 C13 180.000 5.0 2 -RQV const_37 C2 C1 C6 C5 0.000 10.0 2 -RQV const_29 N1 C4 C5 C9 0.000 10.0 2 -RQV const_42 C3 C4 N1 C7 180.000 10.0 2 -RQV const_54 C4 C5 C9 C18 180.000 10.0 2 -RQV const_33 C4 C5 C6 C1 0.000 10.0 2 -RQV const_44 C10 C7 N1 C4 180.000 10.0 2 +RQV const_0 C23 C2 C3 C4 180.000 0.0 1 +RQV const_1 C6 C1 C2 C23 180.000 0.0 1 +RQV const_2 C10 C7 C8 C9 180.000 0.0 1 +RQV sp2_sp2_1 C11 C10 C7 N1 0.000 5.0 2 +RQV const_3 C7 C8 C9 C18 180.000 0.0 1 +RQV sp2_sp3_1 C8 C9 C18 N3 -90.000 20.0 6 +RQV const_4 C15 C10 C11 C12 0.000 0.0 1 +RQV const_5 C11 C10 C15 C14 0.000 0.0 1 +RQV const_6 C10 C11 C12 C13 0.000 0.0 1 +RQV const_7 C11 C12 C13 N2 180.000 0.0 1 +RQV const_8 N2 C13 C14 C15 180.000 0.0 1 +RQV const_9 C13 C14 C15 C10 0.000 0.0 1 +RQV sp2_sp3_2 O1 C16 C17 H173 0.000 20.0 6 +RQV const_10 C2 C3 C4 N1 180.000 0.0 1 +RQV sp3_sp3_1 C9 C18 N3 C22 -60.000 10.0 3 +RQV sp3_sp3_2 C20 C19 N3 C18 60.000 10.0 3 +RQV sp3_sp3_3 C21 C22 N3 C18 180.000 10.0 3 +RQV sp3_sp3_4 N3 C19 C20 O3 60.000 10.0 3 +RQV sp3_sp3_5 O3 C21 C22 N3 -60.000 10.0 3 +RQV sp3_sp3_6 C19 C20 O3 C21 180.000 10.0 3 +RQV sp3_sp3_7 C22 C21 O3 C20 60.000 10.0 3 +RQV sp2_sp2_2 C12 C13 N2 C16 180.000 5.0 2 +RQV sp2_sp2_3 C17 C16 N2 C13 180.000 5.0 2 +RQV const_11 C2 C1 C6 C5 0.000 0.0 1 +RQV const_12 N1 C4 C5 C9 0.000 0.0 1 +RQV const_13 C3 C4 N1 C7 180.000 0.0 1 +RQV const_14 C4 C5 C9 C18 180.000 0.0 1 +RQV const_15 C4 C5 C6 C1 0.000 0.0 1 +RQV const_16 C10 C7 N1 C4 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -293,43 +349,79 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RQV plan-1 C1 0.020 -RQV plan-1 C10 0.020 -RQV plan-1 C18 0.020 -RQV plan-1 C2 0.020 +RQV plan-1 C1 0.020 +RQV plan-1 C2 0.020 RQV plan-1 C23 0.020 -RQV plan-1 C3 0.020 -RQV plan-1 C4 0.020 -RQV plan-1 C5 0.020 -RQV plan-1 C6 0.020 -RQV plan-1 C7 0.020 -RQV plan-1 C8 0.020 -RQV plan-1 C9 0.020 +RQV plan-1 C3 0.020 +RQV plan-1 C4 0.020 +RQV plan-1 C5 0.020 +RQV plan-1 C6 0.020 +RQV plan-1 C9 0.020 RQV plan-1 H22 0.020 -RQV plan-1 H3 0.020 -RQV plan-1 H6 0.020 -RQV plan-1 H8 0.020 -RQV plan-1 N1 0.020 +RQV plan-1 H3 0.020 +RQV plan-1 H6 0.020 +RQV plan-1 N1 0.020 RQV plan-2 C10 0.020 -RQV plan-2 C11 0.020 -RQV plan-2 C12 0.020 -RQV plan-2 C13 0.020 -RQV plan-2 C14 0.020 -RQV plan-2 C15 0.020 -RQV plan-2 C7 0.020 -RQV plan-2 H11 0.020 -RQV plan-2 H12 0.020 -RQV plan-2 H14 0.020 -RQV plan-2 H15 0.020 -RQV plan-2 N2 0.020 +RQV plan-2 C18 0.020 +RQV plan-2 C3 0.020 +RQV plan-2 C4 0.020 +RQV plan-2 C5 0.020 +RQV plan-2 C6 0.020 +RQV plan-2 C7 0.020 +RQV plan-2 C8 0.020 +RQV plan-2 C9 0.020 +RQV plan-2 H8 0.020 +RQV plan-2 N1 0.020 +RQV plan-3 C10 0.020 +RQV plan-3 C11 0.020 +RQV plan-3 C12 0.020 RQV plan-3 C13 0.020 -RQV plan-3 C16 0.020 -RQV plan-3 HN2 0.020 -RQV plan-3 N2 0.020 +RQV plan-3 C14 0.020 +RQV plan-3 C15 0.020 +RQV plan-3 C7 0.020 +RQV plan-3 H11 0.020 +RQV plan-3 H12 0.020 +RQV plan-3 H14 0.020 +RQV plan-3 H15 0.020 +RQV plan-3 N2 0.020 +RQV plan-4 C13 0.020 RQV plan-4 C16 0.020 -RQV plan-4 C17 0.020 -RQV plan-4 N2 0.020 -RQV plan-4 O1 0.020 +RQV plan-4 HN2 0.020 +RQV plan-4 N2 0.020 +RQV plan-5 C16 0.020 +RQV plan-5 C17 0.020 +RQV plan-5 N2 0.020 +RQV plan-5 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RQV ring-1 C2 YES +RQV ring-1 C3 YES +RQV ring-1 C1 YES +RQV ring-1 C4 YES +RQV ring-1 C5 YES +RQV ring-1 C6 YES +RQV ring-2 C4 YES +RQV ring-2 C5 YES +RQV ring-2 N1 YES +RQV ring-2 C7 YES +RQV ring-2 C8 YES +RQV ring-2 C9 YES +RQV ring-3 C10 YES +RQV ring-3 C11 YES +RQV ring-3 C12 YES +RQV ring-3 C13 YES +RQV ring-3 C14 YES +RQV ring-3 C15 YES +RQV ring-4 O3 NO +RQV ring-4 N3 NO +RQV ring-4 C19 NO +RQV ring-4 C20 NO +RQV ring-4 C21 NO +RQV ring-4 C22 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -337,20 +429,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -RQV SMILES ACDLabs 12.01 c1(C#N)ccc2c(c1)nc(cc2CN3CCOCC3)c4ccc(NC(=O)C)cc4 -RQV InChI InChI 1.03 InChI=1S/C23H22N4O2/c1-16(28)25-20-5-3-18(4-6-20)22-13-19(15-27-8-10-29-11-9-27)21-7-2-17(14-24)12-23(21)26-22/h2-7,12-13H,8-11,15H2,1H3,(H,25,28) -RQV InChIKey InChI 1.03 VDYYVNHJRNDKDO-UHFFFAOYSA-N -RQV SMILES_CANONICAL CACTVS 3.385 CC(=O)Nc1ccc(cc1)c2cc(CN3CCOCC3)c4ccc(cc4n2)C#N -RQV SMILES CACTVS 3.385 CC(=O)Nc1ccc(cc1)c2cc(CN3CCOCC3)c4ccc(cc4n2)C#N -RQV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC(=O)Nc1ccc(cc1)c2cc(c3ccc(cc3n2)C#N)CN4CCOCC4 -RQV SMILES "OpenEye OEToolkits" 2.0.7 CC(=O)Nc1ccc(cc1)c2cc(c3ccc(cc3n2)C#N)CN4CCOCC4 +RQV SMILES ACDLabs 12.01 "c1(C#N)ccc2c(c1)nc(cc2CN3CCOCC3)c4ccc(NC(=O)C)cc4" +RQV InChI InChI 1.03 "InChI=1S/C23H22N4O2/c1-16(28)25-20-5-3-18(4-6-20)22-13-19(15-27-8-10-29-11-9-27)21-7-2-17(14-24)12-23(21)26-22/h2-7,12-13H,8-11,15H2,1H3,(H,25,28)" +RQV InChIKey InChI 1.03 VDYYVNHJRNDKDO-UHFFFAOYSA-N +RQV SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1ccc(cc1)c2cc(CN3CCOCC3)c4ccc(cc4n2)C#N" +RQV SMILES CACTVS 3.385 "CC(=O)Nc1ccc(cc1)c2cc(CN3CCOCC3)c4ccc(cc4n2)C#N" +RQV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1ccc(cc1)c2cc(c3ccc(cc3n2)C#N)CN4CCOCC4" +RQV SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1ccc(cc1)c2cc(c3ccc(cc3n2)C#N)CN4CCOCC4" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RQV acedrg 243 "dictionary generator" -RQV acedrg_database 11 "data source" -RQV rdkit 2017.03.2 "Chemoinformatics tool" -RQV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RQV acedrg 326 "dictionary generator" +RQV acedrg_database 12 "data source" +RQV rdkit 2023.03.3 "Chemoinformatics tool" +RQV servalcat 0.4.120 'optimization tool' diff --git a/r/RRA.cif b/r/RRA.cif index 661bd0414..367ccebe0 100644 --- a/r/RRA.cif +++ b/r/RRA.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,46 +7,62 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RRA RRA prop-2-yn-1-amine NON-POLYMER 9 4 . -# +RRA RRA prop-2-yn-1-amine NON-POLYMER 9 4 . + data_comp_RRA -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RRA N03 N NT2 0 12.035 6.934 -2.094 -RRA C37 C CH2 0 12.157 6.894 -3.555 -RRA C38 C CSP 0 11.133 6.042 -4.168 -RRA C39 C CSP 0 10.291 5.387 -4.667 -RRA HN03 H H 0 12.615 7.499 -1.729 -RRA HN0A H H 0 11.223 7.187 -1.837 -RRA H37 H H 0 13.045 6.554 -3.796 -RRA H37A H H 0 12.075 7.804 -3.911 -RRA H39 H H 0 9.618 4.854 -5.074 +RRA N03 N03 N N32 0 -1.338 -0.739 0.123 +RRA C37 C37 C CH2 0 -0.672 0.399 -0.513 +RRA C38 C38 C CSP 0 0.758 0.171 -0.719 +RRA C39 C39 C CSP 0 1.909 -0.012 -0.885 +RRA HN03 HN03 H H 0 -2.202 -0.586 0.241 +RRA HN0A HN0A H H 0 -0.981 -0.923 0.913 +RRA H37 H37 H H 0 -0.793 1.196 0.047 +RRA H37A H37A H H 0 -1.097 0.576 -1.379 +RRA H39 H39 H H 0 2.841 -0.160 -1.019 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RRA N03 N(CCHH)(H)2 +RRA C37 C(NHH)(CC)(H)2 +RRA C38 C(CHHN)(CH) +RRA C39 C(CC)(H) +RRA HN03 H(NCH) +RRA HN0A H(NCH) +RRA H37 H(CCHN) +RRA H37A H(CCHN) +RRA H39 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RRA N03 C37 SINGLE n 1.467 0.0200 1.467 0.0200 -RRA C37 C38 SINGLE n 1.466 0.0100 1.466 0.0100 -RRA C38 C39 TRIPLE n 1.178 0.0107 1.178 0.0107 -RRA N03 HN03 SINGLE n 1.036 0.0160 0.888 0.0200 -RRA N03 HN0A SINGLE n 1.036 0.0160 0.888 0.0200 -RRA C37 H37 SINGLE n 1.089 0.0100 0.981 0.0131 -RRA C37 H37A SINGLE n 1.089 0.0100 0.981 0.0131 -RRA C39 H39 SINGLE n 1.048 0.0100 0.950 0.0200 +RRA N03 C37 SINGLE n 1.464 0.0200 1.464 0.0200 +RRA C37 C38 SINGLE n 1.463 0.0154 1.463 0.0154 +RRA C38 C39 TRIPLE n 1.177 0.0139 1.177 0.0139 +RRA N03 HN03 SINGLE n 1.018 0.0520 0.886 0.0200 +RRA N03 HN0A SINGLE n 1.018 0.0520 0.886 0.0200 +RRA C37 H37 SINGLE n 1.092 0.0100 0.981 0.0158 +RRA C37 H37A SINGLE n 1.092 0.0100 0.981 0.0158 +RRA C39 H39 SINGLE n 1.044 0.0220 0.953 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -55,17 +70,18 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RRA C37 N03 HN03 111.861 3.00 -RRA C37 N03 HN0A 111.861 3.00 -RRA HN03 N03 HN0A 107.243 3.00 -RRA N03 C37 C38 111.850 1.90 -RRA N03 C37 H37 109.140 1.50 -RRA N03 C37 H37A 109.140 1.50 -RRA C38 C37 H37 109.127 1.50 -RRA C38 C37 H37A 109.127 1.50 -RRA H37 C37 H37A 107.890 1.50 -RRA C37 C38 C39 178.300 1.50 -RRA C38 C39 H39 179.517 1.50 +RRA C37 N03 HN03 111.478 3.00 +RRA C37 N03 HN0A 111.478 3.00 +RRA HN03 N03 HN0A 108.079 3.00 +RRA N03 C37 C38 112.422 3.00 +RRA N03 C37 H37 109.059 1.56 +RRA N03 C37 H37A 109.059 1.56 +RRA C38 C37 H37 109.060 1.50 +RRA C38 C37 H37A 109.060 1.50 +RRA H37 C37 H37A 107.516 3.00 +RRA C37 C38 C39 180.000 3.00 +RRA C38 C39 H39 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -76,28 +92,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RRA sp3_sp3_1 C38 C37 N03 HN03 180.000 10.0 3 -RRA sp3_sp3_7 C39 C38 C37 N03 180.000 10.0 3 -RRA other_tor_1 C37 C38 C39 H39 180.000 10.0 1 +RRA sp3_sp3_1 C38 C37 N03 HN03 180.000 10.0 3 + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -RRA SMILES ACDLabs 12.01 C#CCN -RRA SMILES_CANONICAL CACTVS 3.370 NCC#C -RRA SMILES CACTVS 3.370 NCC#C -RRA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 C#CCN -RRA SMILES "OpenEye OEToolkits" 1.7.2 C#CCN -RRA InChI InChI 1.03 InChI=1S/C3H5N/c1-2-3-4/h1H,3-4H2 -RRA InChIKey InChI 1.03 JKANAVGODYYCQF-UHFFFAOYSA-N +RRA SMILES ACDLabs 12.01 C#CCN +RRA SMILES_CANONICAL CACTVS 3.370 NCC#C +RRA SMILES CACTVS 3.370 NCC#C +RRA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 C#CCN +RRA SMILES "OpenEye OEToolkits" 1.7.2 C#CCN +RRA InChI InChI 1.03 InChI=1S/C3H5N/c1-2-3-4/h1H,3-4H2 +RRA InChIKey InChI 1.03 JKANAVGODYYCQF-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RRA acedrg 243 "dictionary generator" -RRA acedrg_database 11 "data source" -RRA rdkit 2017.03.2 "Chemoinformatics tool" -RRA refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RRA acedrg 326 "dictionary generator" +RRA acedrg_database 12 "data source" +RRA rdkit 2023.03.3 "Chemoinformatics tool" +RRA servalcat 0.4.120 'optimization tool' diff --git a/r/RS7.cif b/r/RS7.cif index 00d97ff13..c61d39a2d 100644 --- a/r/RS7.cif +++ b/r/RS7.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,105 +7,153 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RS7 RS7 "(2E)-3-(2-OCT-1-YN-1-YLPHENYL)ACRYLIC ACID" NON-POLYMER 38 19 . -# +RS7 RS7 "(2E)-3-(2-OCT-1-YN-1-YLPHENYL)ACRYLIC ACID" NON-POLYMER 39 19 . + data_comp_RS7 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RS7 C1 C C 0 -28.172 148.666 56.035 -RS7 O19 O O 0 -27.181 149.076 55.426 -RS7 O18 O OC -1 -28.398 147.474 56.239 -RS7 C2 C C1 0 -29.165 149.663 56.561 -RS7 C3 C C1 0 -29.067 150.979 56.418 -RS7 C4 C CR6 0 -30.051 151.991 56.838 -RS7 C5 C CR16 0 -31.403 151.863 56.507 -RS7 C6 C CR16 0 -32.337 152.814 56.900 -RS7 C7 C CR16 0 -31.934 153.914 57.636 -RS7 C8 C CR16 0 -30.601 154.072 57.982 -RS7 C9 C CR6 0 -29.642 153.122 57.594 -RS7 C10 C CSP 0 -28.271 153.322 57.974 -RS7 C11 C CSP 0 -27.152 153.548 58.310 -RS7 C12 C CH2 0 -25.744 153.764 58.666 -RS7 C13 C CH2 0 -25.027 152.462 59.026 -RS7 C14 C CH2 0 -24.888 151.463 57.883 -RS7 C15 C CH2 0 -24.001 151.920 56.749 -RS7 C16 C CH2 0 -23.764 150.872 55.693 -RS7 C17 C CH3 0 -22.866 151.336 54.571 -RS7 H21 H H 0 -29.911 149.324 57.023 -RS7 H31 H H 0 -28.290 151.305 55.992 -RS7 H5 H H 0 -31.681 151.116 56.006 -RS7 H6 H H 0 -33.244 152.709 56.666 -RS7 H7 H H 0 -32.568 154.560 57.903 -RS7 H8 H H 0 -30.337 154.823 58.483 -RS7 H121 H H 0 -25.712 154.376 59.434 -RS7 H122 H H 0 -25.286 154.198 57.913 -RS7 H131 H H 0 -25.514 152.031 59.758 -RS7 H132 H H 0 -24.131 152.682 59.357 -RS7 H141 H H 0 -25.778 151.264 57.524 -RS7 H142 H H 0 -24.523 150.628 58.245 -RS7 H151 H H 0 -23.135 152.197 57.118 -RS7 H152 H H 0 -24.409 152.704 56.325 -RS7 H161 H H 0 -24.630 150.602 55.316 -RS7 H162 H H 0 -23.362 150.083 56.116 -RS7 H171 H H 0 -22.775 150.626 53.912 -RS7 H172 H H 0 -21.989 151.561 54.927 -RS7 H173 H H 0 -23.254 152.122 54.148 +RS7 C1 C1 C C 0 2.865 -0.941 3.210 +RS7 O19 O19 O O 0 1.932 -0.148 3.246 +RS7 O18 O18 O OH1 0 3.577 -1.163 4.294 +RS7 C2 C2 C C1 0 3.234 -1.674 1.986 +RS7 C3 C3 C C1 0 2.607 -1.558 0.812 +RS7 C4 C4 C CR6 0 2.905 -2.245 -0.465 +RS7 C5 C5 C CR16 0 3.948 -3.168 -0.637 +RS7 C6 C6 C CR16 0 4.191 -3.788 -1.849 +RS7 C7 C7 C CR16 0 3.397 -3.509 -2.941 +RS7 C8 C8 C CR16 0 2.360 -2.610 -2.822 +RS7 C9 C9 C CR6 0 2.099 -1.971 -1.601 +RS7 C10 C10 C CSP 0 0.997 -1.049 -1.565 +RS7 C11 C11 C CSP 0 0.085 -0.281 -1.518 +RS7 C12 C12 C CH2 0 -1.032 0.663 -1.451 +RS7 C13 C13 C CH2 0 -1.217 1.247 -0.046 +RS7 C14 C14 C CH2 0 -2.293 2.329 0.095 +RS7 C15 C15 C CH2 0 -3.729 1.857 0.334 +RS7 C16 C16 C CH2 0 -4.844 2.906 0.245 +RS7 C17 C17 C CH3 0 -5.276 3.574 1.539 +RS7 HO18 HO18 H H 0 4.239 -1.744 4.215 +RS7 H21 H21 H H 0 3.963 -2.264 2.042 +RS7 H31 H31 H H 0 1.883 -0.959 0.798 +RS7 H5 H5 H H 0 4.501 -3.372 0.095 +RS7 H6 H6 H H 0 4.901 -4.403 -1.928 +RS7 H7 H7 H H 0 3.562 -3.933 -3.769 +RS7 H8 H8 H H 0 1.819 -2.421 -3.570 +RS7 H121 H121 H H 0 -1.854 0.209 -1.725 +RS7 H122 H122 H H 0 -0.868 1.391 -2.087 +RS7 H131 H131 H H 0 -1.427 0.511 0.571 +RS7 H132 H132 H H 0 -0.360 1.628 0.246 +RS7 H141 H141 H H 0 -2.039 2.913 0.842 +RS7 H142 H142 H H 0 -2.282 2.888 -0.715 +RS7 H151 H151 H H 0 -3.942 1.169 -0.334 +RS7 H152 H152 H H 0 -3.767 1.421 1.214 +RS7 H161 H161 H H 0 -4.576 3.607 -0.388 +RS7 H162 H162 H H 0 -5.628 2.460 -0.142 +RS7 H171 H171 H H 0 -5.978 4.225 1.352 +RS7 H172 H172 H H 0 -4.512 4.028 1.943 +RS7 H173 H173 H H 0 -5.616 2.899 2.157 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RS7 C1 C(CCH)(OH)(O) +RS7 O19 O(CCO) +RS7 O18 O(CCO)(H) +RS7 C2 C(CC[6a]H)(COO)(H) +RS7 C3 C(C[6a]C[6a]2)(CCH)(H) +RS7 C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CCH){1|C<3>,2|H<1>} +RS7 C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +RS7 C6 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +RS7 C7 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +RS7 C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RS7 C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC){1|C<3>,2|H<1>} +RS7 C10 C(C[6a]C[6a]2)(CC) +RS7 C11 C(CC[6a])(CCHH) +RS7 C12 C(CCHH)(CC)(H)2 +RS7 C13 C(CCHH)2(H)2 +RS7 C14 C(CCHH)2(H)2 +RS7 C15 C(CCHH)2(H)2 +RS7 C16 C(CCHH)(CH3)(H)2 +RS7 C17 C(CCHH)(H)3 +RS7 HO18 H(OC) +RS7 H21 H(CCC) +RS7 H31 H(CC[6a]C) +RS7 H5 H(C[6a]C[6a]2) +RS7 H6 H(C[6a]C[6a]2) +RS7 H7 H(C[6a]C[6a]2) +RS7 H8 H(C[6a]C[6a]2) +RS7 H121 H(CCCH) +RS7 H122 H(CCCH) +RS7 H131 H(CCCH) +RS7 H132 H(CCCH) +RS7 H141 H(CCCH) +RS7 H142 H(CCCH) +RS7 H151 H(CCCH) +RS7 H152 H(CCCH) +RS7 H161 H(CCCH) +RS7 H162 H(CCCH) +RS7 H171 H(CCHH) +RS7 H172 H(CCHH) +RS7 H173 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RS7 C16 C17 SINGLE n 1.510 0.0200 1.510 0.0200 -RS7 C1 O19 DOUBLE n 1.230 0.0200 1.230 0.0200 -RS7 C1 O18 SINGLE n 1.230 0.0200 1.230 0.0200 -RS7 C15 C16 SINGLE n 1.507 0.0200 1.507 0.0200 -RS7 C1 C2 SINGLE n 1.492 0.0200 1.492 0.0200 -RS7 C2 C3 DOUBLE n 1.318 0.0200 1.318 0.0200 -RS7 C3 C4 SINGLE n 1.470 0.0118 1.470 0.0118 -RS7 C4 C5 DOUBLE y 1.394 0.0127 1.394 0.0127 -RS7 C5 C6 SINGLE y 1.387 0.0100 1.387 0.0100 -RS7 C4 C9 SINGLE y 1.415 0.0100 1.415 0.0100 -RS7 C14 C15 SINGLE n 1.509 0.0200 1.509 0.0200 -RS7 C6 C7 DOUBLE y 1.380 0.0100 1.380 0.0100 -RS7 C9 C10 SINGLE n 1.435 0.0100 1.435 0.0100 -RS7 C8 C9 DOUBLE y 1.401 0.0100 1.401 0.0100 -RS7 C10 C11 TRIPLE n 1.190 0.0100 1.190 0.0100 -RS7 C13 C14 SINGLE n 1.517 0.0200 1.517 0.0200 -RS7 C7 C8 SINGLE y 1.382 0.0100 1.382 0.0100 -RS7 C11 C12 SINGLE n 1.468 0.0104 1.468 0.0104 -RS7 C12 C13 SINGLE n 1.524 0.0200 1.524 0.0200 -RS7 C2 H21 SINGLE n 1.082 0.0130 0.940 0.0185 -RS7 C3 H31 SINGLE n 1.082 0.0130 0.945 0.0200 -RS7 C5 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -RS7 C6 H6 SINGLE n 1.082 0.0130 0.943 0.0180 -RS7 C7 H7 SINGLE n 1.082 0.0130 0.944 0.0150 -RS7 C8 H8 SINGLE n 1.082 0.0130 0.941 0.0168 -RS7 C12 H121 SINGLE n 1.089 0.0100 0.983 0.0183 -RS7 C12 H122 SINGLE n 1.089 0.0100 0.983 0.0183 -RS7 C13 H131 SINGLE n 1.089 0.0100 0.980 0.0146 -RS7 C13 H132 SINGLE n 1.089 0.0100 0.980 0.0146 -RS7 C14 H141 SINGLE n 1.089 0.0100 0.981 0.0163 -RS7 C14 H142 SINGLE n 1.089 0.0100 0.981 0.0163 -RS7 C15 H151 SINGLE n 1.089 0.0100 0.981 0.0163 -RS7 C15 H152 SINGLE n 1.089 0.0100 0.981 0.0163 -RS7 C16 H161 SINGLE n 1.089 0.0100 0.982 0.0155 -RS7 C16 H162 SINGLE n 1.089 0.0100 0.982 0.0155 -RS7 C17 H171 SINGLE n 1.089 0.0100 0.973 0.0157 -RS7 C17 H172 SINGLE n 1.089 0.0100 0.973 0.0157 -RS7 C17 H173 SINGLE n 1.089 0.0100 0.973 0.0157 +RS7 C16 C17 SINGLE n 1.513 0.0200 1.513 0.0200 +RS7 C1 O19 DOUBLE n 1.222 0.0149 1.222 0.0149 +RS7 C1 O18 SINGLE n 1.305 0.0165 1.305 0.0165 +RS7 C15 C16 SINGLE n 1.520 0.0170 1.520 0.0170 +RS7 C1 C2 SINGLE n 1.467 0.0100 1.467 0.0100 +RS7 C2 C3 DOUBLE n 1.323 0.0142 1.323 0.0142 +RS7 C3 C4 SINGLE n 1.468 0.0110 1.468 0.0110 +RS7 C4 C5 DOUBLE y 1.392 0.0135 1.392 0.0135 +RS7 C5 C6 SINGLE y 1.384 0.0100 1.384 0.0100 +RS7 C4 C9 SINGLE y 1.414 0.0100 1.414 0.0100 +RS7 C14 C15 SINGLE n 1.523 0.0122 1.523 0.0122 +RS7 C6 C7 DOUBLE y 1.381 0.0100 1.381 0.0100 +RS7 C9 C10 SINGLE n 1.436 0.0100 1.436 0.0100 +RS7 C8 C9 DOUBLE y 1.402 0.0100 1.402 0.0100 +RS7 C10 C11 TRIPLE n 1.193 0.0100 1.193 0.0100 +RS7 C13 C14 SINGLE n 1.513 0.0200 1.513 0.0200 +RS7 C7 C8 SINGLE y 1.379 0.0105 1.379 0.0105 +RS7 C11 C12 SINGLE n 1.464 0.0100 1.464 0.0100 +RS7 C12 C13 SINGLE n 1.523 0.0200 1.523 0.0200 +RS7 O18 HO18 SINGLE n 0.966 0.0059 0.882 0.0200 +RS7 C2 H21 SINGLE n 1.085 0.0150 0.942 0.0190 +RS7 C3 H31 SINGLE n 1.085 0.0150 0.944 0.0200 +RS7 C5 H5 SINGLE n 1.085 0.0150 0.942 0.0169 +RS7 C6 H6 SINGLE n 1.085 0.0150 0.943 0.0175 +RS7 C7 H7 SINGLE n 1.085 0.0150 0.945 0.0183 +RS7 C8 H8 SINGLE n 1.085 0.0150 0.943 0.0163 +RS7 C12 H121 SINGLE n 1.092 0.0100 0.979 0.0200 +RS7 C12 H122 SINGLE n 1.092 0.0100 0.979 0.0200 +RS7 C13 H131 SINGLE n 1.092 0.0100 0.982 0.0149 +RS7 C13 H132 SINGLE n 1.092 0.0100 0.982 0.0149 +RS7 C14 H141 SINGLE n 1.092 0.0100 0.982 0.0163 +RS7 C14 H142 SINGLE n 1.092 0.0100 0.982 0.0163 +RS7 C15 H151 SINGLE n 1.092 0.0100 0.982 0.0163 +RS7 C15 H152 SINGLE n 1.092 0.0100 0.982 0.0163 +RS7 C16 H161 SINGLE n 1.092 0.0100 0.981 0.0155 +RS7 C16 H162 SINGLE n 1.092 0.0100 0.981 0.0155 +RS7 C17 H171 SINGLE n 1.092 0.0100 0.976 0.0140 +RS7 C17 H172 SINGLE n 1.092 0.0100 0.976 0.0140 +RS7 C17 H173 SINGLE n 1.092 0.0100 0.976 0.0140 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -114,71 +161,73 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RS7 O19 C1 O18 123.974 1.50 -RS7 O19 C1 C2 118.013 1.50 -RS7 O18 C1 C2 118.013 1.50 -RS7 C1 C2 C3 123.568 1.67 -RS7 C1 C2 H21 117.792 1.50 -RS7 C3 C2 H21 118.640 1.50 -RS7 C2 C3 C4 127.311 1.50 -RS7 C2 C3 H31 116.454 1.50 -RS7 C4 C3 H31 116.236 1.65 -RS7 C3 C4 C5 121.596 1.50 -RS7 C3 C4 C9 119.404 1.50 -RS7 C5 C4 C9 119.000 1.50 -RS7 C4 C5 C6 121.445 1.50 -RS7 C4 C5 H5 118.914 1.50 -RS7 C6 C5 H5 119.641 1.50 -RS7 C5 C6 C7 119.899 1.50 -RS7 C5 C6 H6 120.005 1.50 -RS7 C7 C6 H6 120.096 1.50 -RS7 C6 C7 C8 119.899 1.50 -RS7 C6 C7 H7 120.096 1.50 -RS7 C8 C7 H7 120.005 1.50 -RS7 C9 C8 C7 120.307 1.50 -RS7 C9 C8 H8 119.900 1.50 -RS7 C7 C8 H8 119.792 1.50 -RS7 C4 C9 C10 120.936 1.50 -RS7 C4 C9 C8 119.450 1.50 -RS7 C10 C9 C8 119.614 1.50 -RS7 C9 C10 C11 177.148 2.11 -RS7 C10 C11 C12 176.729 1.94 -RS7 C11 C12 C13 111.839 1.50 -RS7 C11 C12 H121 107.904 3.00 -RS7 C11 C12 H122 107.904 3.00 -RS7 C13 C12 H121 109.246 1.50 -RS7 C13 C12 H122 109.246 1.50 -RS7 H121 C12 H122 107.879 1.85 -RS7 C14 C13 C12 113.671 1.89 -RS7 C14 C13 H131 108.698 1.50 -RS7 C14 C13 H132 108.698 1.50 -RS7 C12 C13 H131 108.651 1.50 -RS7 C12 C13 H132 108.651 1.50 -RS7 H131 C13 H132 107.646 1.50 -RS7 C15 C14 C13 114.243 1.69 -RS7 C15 C14 H141 108.698 1.50 -RS7 C15 C14 H142 108.698 1.50 -RS7 C13 C14 H141 108.698 1.50 -RS7 C13 C14 H142 108.698 1.50 -RS7 H141 C14 H142 107.646 1.50 -RS7 C16 C15 C14 114.362 3.00 -RS7 C16 C15 H151 108.653 1.50 -RS7 C16 C15 H152 108.653 1.50 -RS7 C14 C15 H151 108.698 1.50 -RS7 C14 C15 H152 108.698 1.50 -RS7 H151 C15 H152 107.646 1.50 -RS7 C17 C16 C15 113.719 3.00 -RS7 C17 C16 H161 108.918 1.50 -RS7 C17 C16 H162 108.918 1.50 -RS7 C15 C16 H161 108.758 1.50 -RS7 C15 C16 H162 108.758 1.50 -RS7 H161 C16 H162 107.763 1.50 -RS7 C16 C17 H171 109.554 1.50 -RS7 C16 C17 H172 109.554 1.50 -RS7 C16 C17 H173 109.554 1.50 -RS7 H171 C17 H172 109.380 1.50 -RS7 H171 C17 H173 109.380 1.50 -RS7 H172 C17 H173 109.380 1.50 +RS7 O19 C1 O18 122.868 2.18 +RS7 O19 C1 C2 122.390 3.00 +RS7 O18 C1 C2 114.741 3.00 +RS7 C1 O18 HO18 110.557 3.00 +RS7 C1 C2 C3 122.758 3.00 +RS7 C1 C2 H21 118.281 1.63 +RS7 C3 C2 H21 118.961 2.26 +RS7 C2 C3 C4 126.479 1.50 +RS7 C2 C3 H31 116.759 1.50 +RS7 C4 C3 H31 116.763 1.81 +RS7 C3 C4 C5 121.109 3.00 +RS7 C3 C4 C9 119.910 1.67 +RS7 C5 C4 C9 118.981 2.84 +RS7 C4 C5 C6 121.324 1.50 +RS7 C4 C5 H5 118.983 1.50 +RS7 C6 C5 H5 119.693 1.50 +RS7 C5 C6 C7 119.876 1.50 +RS7 C5 C6 H6 120.007 1.50 +RS7 C7 C6 H6 120.117 1.50 +RS7 C6 C7 C8 119.876 1.50 +RS7 C6 C7 H7 120.117 1.50 +RS7 C8 C7 H7 120.007 1.50 +RS7 C9 C8 C7 120.418 1.50 +RS7 C9 C8 H8 119.727 1.50 +RS7 C7 C8 H8 119.855 1.50 +RS7 C4 C9 C10 120.942 3.00 +RS7 C4 C9 C8 119.525 1.50 +RS7 C10 C9 C8 119.533 2.02 +RS7 C9 C10 C11 180.000 3.00 +RS7 C10 C11 C12 180.000 3.00 +RS7 C11 C12 C13 112.171 2.35 +RS7 C11 C12 H121 108.951 3.00 +RS7 C11 C12 H122 108.951 3.00 +RS7 C13 C12 H121 109.283 1.50 +RS7 C13 C12 H122 109.283 1.50 +RS7 H121 C12 H122 107.484 3.00 +RS7 C14 C13 C12 113.762 2.39 +RS7 C14 C13 H131 108.648 1.50 +RS7 C14 C13 H132 108.648 1.50 +RS7 C12 C13 H131 108.822 1.50 +RS7 C12 C13 H132 108.822 1.50 +RS7 H131 C13 H132 107.566 1.82 +RS7 C15 C14 C13 114.444 3.00 +RS7 C15 C14 H141 108.648 1.50 +RS7 C15 C14 H142 108.648 1.50 +RS7 C13 C14 H141 108.648 1.50 +RS7 C13 C14 H142 108.648 1.50 +RS7 H141 C14 H142 107.566 1.82 +RS7 C16 C15 C14 114.717 3.00 +RS7 C16 C15 H151 108.530 2.67 +RS7 C16 C15 H152 108.530 2.67 +RS7 C14 C15 H151 108.648 1.50 +RS7 C14 C15 H152 108.648 1.50 +RS7 H151 C15 H152 107.566 1.82 +RS7 C17 C16 C15 114.014 3.00 +RS7 C17 C16 H161 108.861 1.94 +RS7 C17 C16 H162 108.861 1.94 +RS7 C15 C16 H161 108.682 2.59 +RS7 C15 C16 H162 108.682 2.59 +RS7 H161 C16 H162 107.740 2.11 +RS7 C16 C17 H171 109.544 1.50 +RS7 C16 C17 H172 109.544 1.50 +RS7 C16 C17 H173 109.544 1.50 +RS7 H171 C17 H172 109.381 1.50 +RS7 H171 C17 H173 109.381 1.50 +RS7 H172 C17 H173 109.381 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -189,71 +238,84 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RS7 sp2_sp2_1 O19 C1 C2 C3 180.000 5.0 2 -RS7 other_tor_1 C11 C10 C9 C4 90.000 10.0 1 -RS7 other_tor_3 C9 C10 C11 C12 180.000 10.0 1 -RS7 sp3_sp3_37 C10 C11 C12 C13 180.000 10.0 3 -RS7 sp3_sp3_40 C11 C12 C13 C14 180.000 10.0 3 -RS7 sp3_sp3_28 C12 C13 C14 C15 180.000 10.0 3 -RS7 sp3_sp3_19 C13 C14 C15 C16 180.000 10.0 3 -RS7 sp3_sp3_10 C14 C15 C16 C17 180.000 10.0 3 -RS7 sp3_sp3_1 C15 C16 C17 H171 180.000 10.0 3 -RS7 sp2_sp2_5 C1 C2 C3 C4 180.000 5.0 2 -RS7 sp2_sp2_9 C2 C3 C4 C5 180.000 5.0 2 -RS7 const_24 C3 C4 C9 C10 0.000 10.0 2 -RS7 const_sp2_sp2_3 C3 C4 C5 C6 180.000 5.0 2 -RS7 const_sp2_sp2_5 C4 C5 C6 C7 0.000 5.0 2 -RS7 const_sp2_sp2_9 C5 C6 C7 C8 0.000 5.0 2 -RS7 const_13 C6 C7 C8 C9 0.000 10.0 2 -RS7 const_18 C7 C8 C9 C10 180.000 10.0 2 +RS7 sp2_sp2_1 O19 C1 O18 HO18 180.000 5.0 2 +RS7 sp2_sp2_2 O19 C1 C2 C3 0.000 5.0 2 +RS7 sp3_sp3_1 C11 C12 C13 C14 180.000 10.0 3 +RS7 sp3_sp3_2 C12 C13 C14 C15 180.000 10.0 3 +RS7 sp3_sp3_3 C13 C14 C15 C16 180.000 10.0 3 +RS7 sp3_sp3_4 C14 C15 C16 C17 180.000 10.0 3 +RS7 sp3_sp3_5 C15 C16 C17 H171 180.000 10.0 3 +RS7 sp2_sp2_3 C1 C2 C3 C4 180.000 5.0 2 +RS7 sp2_sp2_4 C2 C3 C4 C5 180.000 5.0 2 +RS7 const_0 C3 C4 C9 C10 0.000 0.0 1 +RS7 const_1 C3 C4 C5 C6 180.000 0.0 1 +RS7 const_2 C4 C5 C6 C7 0.000 0.0 1 +RS7 const_3 C5 C6 C7 C8 0.000 0.0 1 +RS7 const_4 C6 C7 C8 C9 0.000 0.0 1 +RS7 const_5 C7 C8 C9 C10 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RS7 plan-1 C10 0.020 -RS7 plan-1 C3 0.020 -RS7 plan-1 C4 0.020 -RS7 plan-1 C5 0.020 -RS7 plan-1 C6 0.020 -RS7 plan-1 C7 0.020 -RS7 plan-1 C8 0.020 -RS7 plan-1 C9 0.020 -RS7 plan-1 H5 0.020 -RS7 plan-1 H6 0.020 -RS7 plan-1 H7 0.020 -RS7 plan-1 H8 0.020 -RS7 plan-2 C1 0.020 -RS7 plan-2 C2 0.020 -RS7 plan-2 O18 0.020 -RS7 plan-2 O19 0.020 -RS7 plan-3 C1 0.020 -RS7 plan-3 C2 0.020 -RS7 plan-3 C3 0.020 -RS7 plan-3 H21 0.020 -RS7 plan-4 C2 0.020 -RS7 plan-4 C3 0.020 -RS7 plan-4 C4 0.020 -RS7 plan-4 H31 0.020 +RS7 plan-1 C10 0.020 +RS7 plan-1 C3 0.020 +RS7 plan-1 C4 0.020 +RS7 plan-1 C5 0.020 +RS7 plan-1 C6 0.020 +RS7 plan-1 C7 0.020 +RS7 plan-1 C8 0.020 +RS7 plan-1 C9 0.020 +RS7 plan-1 H5 0.020 +RS7 plan-1 H6 0.020 +RS7 plan-1 H7 0.020 +RS7 plan-1 H8 0.020 +RS7 plan-2 C1 0.020 +RS7 plan-2 C2 0.020 +RS7 plan-2 O18 0.020 +RS7 plan-2 O19 0.020 +RS7 plan-3 C1 0.020 +RS7 plan-3 C2 0.020 +RS7 plan-3 C3 0.020 +RS7 plan-3 H21 0.020 +RS7 plan-4 C2 0.020 +RS7 plan-4 C3 0.020 +RS7 plan-4 C4 0.020 +RS7 plan-4 H31 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RS7 ring-1 C4 YES +RS7 ring-1 C5 YES +RS7 ring-1 C6 YES +RS7 ring-1 C7 YES +RS7 ring-1 C8 YES +RS7 ring-1 C9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -RS7 SMILES ACDLabs 10.04 O=C(O)\C=C\c1ccccc1C#CCCCCCC -RS7 SMILES_CANONICAL CACTVS 3.341 CCCCCCC#Cc1ccccc1/C=C/C(O)=O -RS7 SMILES CACTVS 3.341 CCCCCCC#Cc1ccccc1C=CC(O)=O -RS7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCC#Cc1ccccc1\C=C\C(=O)O -RS7 SMILES "OpenEye OEToolkits" 1.5.0 CCCCCCC#Cc1ccccc1C=CC(=O)O -RS7 InChI InChI 1.03 InChI=1S/C17H20O2/c1-2-3-4-5-6-7-10-15-11-8-9-12-16(15)13-14-17(18)19/h8-9,11-14H,2-6H2,1H3,(H,18,19)/b14-13+ -RS7 InChIKey InChI 1.03 KRDSGPLHVQJFLM-BUHFOSPRSA-N +RS7 SMILES ACDLabs 10.04 "O=C(O)\C=C\c1ccccc1C#CCCCCCC" +RS7 SMILES_CANONICAL CACTVS 3.341 "CCCCCCC#Cc1ccccc1/C=C/C(O)=O" +RS7 SMILES CACTVS 3.341 "CCCCCCC#Cc1ccccc1C=CC(O)=O" +RS7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCC#Cc1ccccc1\C=C\C(=O)O" +RS7 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCC#Cc1ccccc1C=CC(=O)O" +RS7 InChI InChI 1.03 "InChI=1S/C17H20O2/c1-2-3-4-5-6-7-10-15-11-8-9-12-16(15)13-14-17(18)19/h8-9,11-14H,2-6H2,1H3,(H,18,19)/b14-13+" +RS7 InChIKey InChI 1.03 KRDSGPLHVQJFLM-BUHFOSPRSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RS7 acedrg 243 "dictionary generator" -RS7 acedrg_database 11 "data source" -RS7 rdkit 2017.03.2 "Chemoinformatics tool" -RS7 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RS7 acedrg 326 "dictionary generator" +RS7 acedrg_database 12 "data source" +RS7 rdkit 2023.03.3 "Chemoinformatics tool" +RS7 servalcat 0.4.120 'optimization tool' diff --git a/r/RSA.cif b/r/RSA.cif index 33a78d09b..69f5909ec 100644 --- a/r/RSA.cif +++ b/r/RSA.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,82 +7,115 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RSA RSA N-PROPARGYL-1(S)-AMINOINDAN NON-POLYMER 26 13 . -# +RSA RSA "N-PROPARGYL-1(S)-AMINOINDAN" NON-POLYMER 26 13 . + data_comp_RSA -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RSA C13 C CSP 0 54.421 151.996 22.720 -RSA C12 C CSP 0 53.800 152.897 23.158 -RSA C11 C CH2 0 53.026 154.035 23.662 -RSA N10 N NT1 0 52.671 153.872 25.079 -RSA C9 C CH1 0 51.681 154.819 25.597 -RSA C1 C CH2 0 51.168 154.443 27.002 -RSA C2 C CH2 0 52.033 155.259 27.974 -RSA C3 C CR56 0 52.416 156.467 27.159 -RSA C8 C CR56 0 52.217 156.228 25.802 -RSA C7 C CR16 0 52.501 157.202 24.855 -RSA C4 C CR16 0 52.904 157.698 27.585 -RSA C5 C CR16 0 53.188 158.673 26.640 -RSA C6 C CR16 0 52.990 158.430 25.291 -RSA H13 H H 0 54.918 151.270 22.361 -RSA H111 H H 0 52.207 154.128 23.130 -RSA H112 H H 0 53.552 154.856 23.552 -RSA H10 H H 0 53.386 153.763 25.584 -RSA H9 H H 0 50.913 154.854 24.970 -RSA H11 H H 0 50.231 154.676 27.100 -RSA H12 H H 0 51.273 153.493 27.165 -RSA H21 H H 0 52.832 154.754 28.256 -RSA H22 H H 0 51.524 155.520 28.777 -RSA H7 H H 0 52.365 157.034 23.935 -RSA H4 H H 0 53.038 157.863 28.505 -RSA H5 H H 0 53.520 159.512 26.919 -RSA H6 H H 0 53.188 159.105 24.661 +RSA C13 C13 C CSP 0 54.916 152.391 22.846 +RSA C12 C12 C CSP 0 53.922 152.902 23.216 +RSA C11 C11 C CH2 0 52.688 153.547 23.674 +RSA N10 N10 N N31 0 52.696 153.864 25.118 +RSA C9 C9 C CH1 0 51.686 154.777 25.663 +RSA C1 C1 C CH2 0 51.271 154.452 27.117 +RSA C2 C2 C CH2 0 52.047 155.421 28.021 +RSA C3 C3 C CR56 0 52.382 156.566 27.099 +RSA C8 C8 C CR56 0 52.179 156.213 25.769 +RSA C7 C7 C CR16 0 52.427 157.117 24.749 +RSA C4 C4 C CR16 0 52.835 157.841 27.419 +RSA C5 C5 C CR16 0 53.081 158.744 26.399 +RSA C6 C6 C CR16 0 52.880 158.388 25.079 +RSA H13 H13 H H 0 55.721 151.980 22.545 +RSA H111 H111 H H 0 51.928 152.954 23.481 +RSA H112 H112 H H 0 52.552 154.372 23.157 +RSA H10 H10 H H 0 53.498 154.100 25.389 +RSA H9 H9 H H 0 50.863 154.765 25.096 +RSA H11 H11 H H 0 51.495 153.537 27.339 +RSA H12 H12 H H 0 50.319 154.577 27.235 +RSA H21 H21 H H 0 52.860 155.007 28.373 +RSA H22 H22 H H 0 51.500 155.725 28.771 +RSA H7 H7 H H 0 52.289 156.871 23.849 +RSA H4 H4 H H 0 52.972 158.084 28.321 +RSA H5 H5 H H 0 53.389 159.610 26.606 +RSA H6 H6 H H 0 53.052 159.015 24.395 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RSA C13 C(CC)(H) +RSA C12 C(CHHN)(CH) +RSA C11 C(NC[5]H)(CC)(H)2 +RSA N10 N(C[5]C[5,6a]C[5]H)(CCHH)(H) +RSA C9 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NCH)(H){2|C<3>,3|H<1>} +RSA C1 C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(H)2{2|C<3>} +RSA C2 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(H)2{1|N<3>,2|C<3>,2|H<1>} +RSA C3 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HH){1|C<3>,1|N<3>,5|H<1>} +RSA C8 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]C[5]HN){1|C<3>,6|H<1>} +RSA C7 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|N<3>,2|C<4>,2|H<1>} +RSA C4 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,2|C<4>,3|H<1>} +RSA C5 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +RSA C6 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +RSA H13 H(CC) +RSA H111 H(CCHN) +RSA H112 H(CCHN) +RSA H10 H(NC[5]C) +RSA H9 H(C[5]C[5,6a]C[5]N) +RSA H11 H(C[5]C[5]2H) +RSA H12 H(C[5]C[5]2H) +RSA H21 H(C[5]C[5,6a]C[5]H) +RSA H22 H(C[5]C[5,6a]C[5]H) +RSA H7 H(C[6a]C[5,6a]C[6a]) +RSA H4 H(C[6a]C[5,6a]C[6a]) +RSA H5 H(C[6a]C[6a]2) +RSA H6 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RSA C13 C12 TRIPLE n 1.178 0.0107 1.178 0.0107 -RSA C12 C11 SINGLE n 1.466 0.0100 1.466 0.0100 -RSA C11 N10 SINGLE n 1.469 0.0136 1.469 0.0136 -RSA N10 C9 SINGLE n 1.464 0.0100 1.464 0.0100 -RSA C9 C1 SINGLE n 1.540 0.0166 1.540 0.0166 -RSA C9 C8 SINGLE n 1.519 0.0190 1.519 0.0190 -RSA C1 C2 SINGLE n 1.536 0.0118 1.536 0.0118 -RSA C2 C3 SINGLE n 1.508 0.0100 1.508 0.0100 -RSA C3 C8 DOUBLE y 1.389 0.0100 1.389 0.0100 -RSA C3 C4 SINGLE y 1.387 0.0100 1.387 0.0100 -RSA C8 C7 SINGLE y 1.384 0.0100 1.384 0.0100 -RSA C7 C6 DOUBLE y 1.389 0.0100 1.389 0.0100 -RSA C4 C5 DOUBLE y 1.384 0.0100 1.384 0.0100 -RSA C5 C6 SINGLE y 1.382 0.0104 1.382 0.0104 -RSA C13 H13 SINGLE n 1.048 0.0100 0.950 0.0200 -RSA C11 H111 SINGLE n 1.089 0.0100 0.981 0.0131 -RSA C11 H112 SINGLE n 1.089 0.0100 0.981 0.0131 -RSA N10 H10 SINGLE n 1.036 0.0160 0.882 0.0200 -RSA C9 H9 SINGLE n 1.089 0.0100 0.992 0.0100 -RSA C1 H11 SINGLE n 1.089 0.0100 0.970 0.0100 -RSA C1 H12 SINGLE n 1.089 0.0100 0.970 0.0100 -RSA C2 H21 SINGLE n 1.089 0.0100 0.986 0.0200 -RSA C2 H22 SINGLE n 1.089 0.0100 0.986 0.0200 -RSA C7 H7 SINGLE n 1.082 0.0130 0.945 0.0141 -RSA C4 H4 SINGLE n 1.082 0.0130 0.944 0.0145 -RSA C5 H5 SINGLE n 1.082 0.0130 0.944 0.0193 -RSA C6 H6 SINGLE n 1.082 0.0130 0.944 0.0193 +RSA C13 C12 TRIPLE n 1.177 0.0139 1.177 0.0139 +RSA C12 C11 SINGLE n 1.465 0.0138 1.465 0.0138 +RSA C11 N10 SINGLE n 1.469 0.0153 1.469 0.0153 +RSA N10 C9 SINGLE n 1.462 0.0100 1.462 0.0100 +RSA C9 C1 SINGLE n 1.547 0.0112 1.547 0.0112 +RSA C9 C8 SINGLE n 1.517 0.0168 1.517 0.0168 +RSA C1 C2 SINGLE n 1.537 0.0100 1.537 0.0100 +RSA C2 C3 SINGLE n 1.508 0.0100 1.508 0.0100 +RSA C3 C8 DOUBLE y 1.388 0.0100 1.388 0.0100 +RSA C3 C4 SINGLE y 1.390 0.0100 1.390 0.0100 +RSA C8 C7 SINGLE y 1.385 0.0100 1.385 0.0100 +RSA C7 C6 DOUBLE y 1.390 0.0100 1.390 0.0100 +RSA C4 C5 DOUBLE y 1.385 0.0122 1.385 0.0122 +RSA C5 C6 SINGLE y 1.383 0.0116 1.383 0.0116 +RSA C13 H13 SINGLE n 1.044 0.0220 0.953 0.0200 +RSA C11 H111 SINGLE n 1.092 0.0100 0.982 0.0153 +RSA C11 H112 SINGLE n 1.092 0.0100 0.982 0.0153 +RSA N10 H10 SINGLE n 1.018 0.0520 0.874 0.0200 +RSA C9 H9 SINGLE n 1.092 0.0100 0.998 0.0126 +RSA C1 H11 SINGLE n 1.092 0.0100 0.968 0.0159 +RSA C1 H12 SINGLE n 1.092 0.0100 0.968 0.0159 +RSA C2 H21 SINGLE n 1.092 0.0100 0.977 0.0200 +RSA C2 H22 SINGLE n 1.092 0.0100 0.977 0.0200 +RSA C7 H7 SINGLE n 1.085 0.0150 0.943 0.0123 +RSA C4 H4 SINGLE n 1.085 0.0150 0.944 0.0176 +RSA C5 H5 SINGLE n 1.085 0.0150 0.943 0.0200 +RSA C6 H6 SINGLE n 1.085 0.0150 0.943 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -91,53 +123,54 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RSA C12 C13 H13 179.517 1.50 -RSA C13 C12 C11 178.300 1.50 -RSA C12 C11 N10 111.850 1.90 -RSA C12 C11 H111 109.127 1.50 -RSA C12 C11 H112 109.127 1.50 -RSA N10 C11 H111 109.140 1.50 -RSA N10 C11 H112 109.140 1.50 -RSA H111 C11 H112 107.890 1.50 -RSA C11 N10 C9 114.793 2.66 -RSA C11 N10 H10 111.861 3.00 -RSA C9 N10 H10 115.258 2.70 -RSA N10 C9 C1 113.888 3.00 -RSA N10 C9 C8 114.128 1.50 -RSA N10 C9 H9 109.006 1.50 -RSA C1 C9 C8 102.338 1.56 -RSA C1 C9 H9 109.315 1.50 -RSA C8 C9 H9 109.261 1.73 -RSA C9 C1 C2 104.443 2.26 -RSA C9 C1 H11 110.802 1.50 -RSA C9 C1 H12 110.802 1.50 -RSA C2 C1 H11 110.662 1.50 -RSA C2 C1 H12 110.662 1.50 -RSA H11 C1 H12 108.877 1.50 -RSA C1 C2 C3 103.522 1.50 -RSA C1 C2 H21 111.351 1.50 -RSA C1 C2 H22 111.351 1.50 -RSA C3 C2 H21 110.984 1.50 -RSA C3 C2 H22 110.984 1.50 -RSA H21 C2 H22 108.635 1.50 -RSA C2 C3 C8 111.213 1.50 -RSA C2 C3 C4 129.087 1.50 -RSA C8 C3 C4 119.700 1.50 -RSA C9 C8 C3 110.020 1.50 -RSA C9 C8 C7 128.922 1.50 -RSA C3 C8 C7 121.058 1.50 -RSA C8 C7 C6 118.620 1.50 -RSA C8 C7 H7 120.658 1.50 -RSA C6 C7 H7 120.722 1.50 -RSA C3 C4 C5 118.855 1.50 -RSA C3 C4 H4 120.302 1.50 -RSA C5 C4 H4 120.843 1.50 -RSA C4 C5 C6 120.884 1.50 -RSA C4 C5 H5 119.599 1.50 -RSA C6 C5 H5 119.518 1.50 -RSA C7 C6 C5 120.884 1.50 -RSA C7 C6 H6 119.599 1.50 -RSA C5 C6 H6 119.518 1.50 +RSA C12 C13 H13 180.000 3.00 +RSA C13 C12 C11 180.000 3.00 +RSA C12 C11 N10 112.422 3.00 +RSA C12 C11 H111 109.060 1.50 +RSA C12 C11 H112 109.060 1.50 +RSA N10 C11 H111 109.059 1.56 +RSA N10 C11 H112 109.059 1.56 +RSA H111 C11 H112 107.516 3.00 +RSA C11 N10 C9 114.789 3.00 +RSA C11 N10 H10 111.478 3.00 +RSA C9 N10 H10 110.291 3.00 +RSA N10 C9 C1 114.699 3.00 +RSA N10 C9 C8 112.395 2.14 +RSA N10 C9 H9 109.325 3.00 +RSA C1 C9 C8 102.479 1.50 +RSA C1 C9 H9 109.108 2.08 +RSA C8 C9 H9 109.415 2.46 +RSA C9 C1 C2 106.868 1.50 +RSA C9 C1 H11 110.650 2.21 +RSA C9 C1 H12 110.650 2.21 +RSA C2 C1 H11 110.246 3.00 +RSA C2 C1 H12 110.246 3.00 +RSA H11 C1 H12 108.795 1.50 +RSA C1 C2 C3 103.413 1.50 +RSA C1 C2 H21 111.439 1.50 +RSA C1 C2 H22 111.439 1.50 +RSA C3 C2 H21 110.945 1.50 +RSA C3 C2 H22 110.945 1.50 +RSA H21 C2 H22 108.744 1.50 +RSA C2 C3 C8 110.825 1.50 +RSA C2 C3 C4 129.349 1.50 +RSA C8 C3 C4 119.826 1.50 +RSA C9 C8 C3 110.212 1.50 +RSA C9 C8 C7 128.929 1.50 +RSA C3 C8 C7 120.859 1.50 +RSA C8 C7 C6 118.695 1.50 +RSA C8 C7 H7 120.475 1.50 +RSA C6 C7 H7 120.830 1.50 +RSA C3 C4 C5 118.885 1.50 +RSA C3 C4 H4 120.327 1.50 +RSA C5 C4 H4 120.788 1.50 +RSA C4 C5 C6 120.868 1.50 +RSA C4 C5 H5 119.598 1.50 +RSA C6 C5 H5 119.535 1.50 +RSA C7 C6 C5 120.868 1.50 +RSA C7 C6 H6 119.598 1.50 +RSA C5 C6 H6 119.535 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -148,20 +181,19 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RSA other_tor_1 C11 C12 C13 H13 180.000 10.0 1 -RSA const_17 C3 C4 C5 C6 0.000 10.0 2 -RSA const_13 C4 C5 C6 C7 0.000 10.0 2 -RSA sp3_sp3_19 C13 C12 C11 N10 180.000 10.0 3 -RSA sp3_sp3_22 C12 C11 N10 C9 180.000 10.0 3 -RSA sp3_sp3_29 C1 C9 N10 C11 -60.000 10.0 3 -RSA sp3_sp3_2 C2 C1 C9 N10 180.000 10.0 3 -RSA sp2_sp3_8 C3 C8 C9 N10 120.000 10.0 6 -RSA sp3_sp3_10 C9 C1 C2 C3 -60.000 10.0 3 -RSA sp2_sp3_1 C8 C3 C2 C1 0.000 10.0 6 -RSA const_23 C2 C3 C4 C5 180.000 10.0 2 -RSA const_sp2_sp2_1 C2 C3 C8 C9 0.000 5.0 2 -RSA const_sp2_sp2_6 C6 C7 C8 C9 180.000 5.0 2 -RSA const_sp2_sp2_9 C5 C6 C7 C8 0.000 5.0 2 +RSA const_0 C3 C4 C5 C6 0.000 0.0 1 +RSA const_1 C4 C5 C6 C7 0.000 0.0 1 +RSA sp3_sp3_1 C12 C11 N10 C9 180.000 10.0 3 +RSA sp3_sp3_2 C1 C9 N10 C11 -60.000 10.0 3 +RSA sp3_sp3_3 C2 C1 C9 N10 180.000 10.0 3 +RSA sp2_sp3_1 C3 C8 C9 N10 120.000 20.0 6 +RSA sp3_sp3_4 C9 C1 C2 C3 -60.000 10.0 3 +RSA sp2_sp3_2 C8 C3 C2 C1 0.000 20.0 6 +RSA const_2 C2 C3 C4 C5 180.000 0.0 1 +RSA const_3 C2 C3 C8 C9 0.000 0.0 1 +RSA const_4 C6 C7 C8 C9 180.000 0.0 1 +RSA const_5 C5 C6 C7 C8 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -170,44 +202,64 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -RSA chir_1 C9 N10 C8 C1 positive -RSA chir_2 N10 C9 C11 H10 both +RSA chir_1 C9 N10 C8 C1 positive +RSA chir_2 N10 C9 C11 H10 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RSA plan-1 C2 0.020 -RSA plan-1 C3 0.020 -RSA plan-1 C4 0.020 -RSA plan-1 C5 0.020 -RSA plan-1 C6 0.020 -RSA plan-1 C7 0.020 -RSA plan-1 C8 0.020 -RSA plan-1 C9 0.020 -RSA plan-1 H4 0.020 -RSA plan-1 H5 0.020 -RSA plan-1 H6 0.020 -RSA plan-1 H7 0.020 +RSA plan-1 C2 0.020 +RSA plan-1 C3 0.020 +RSA plan-1 C4 0.020 +RSA plan-1 C5 0.020 +RSA plan-1 C6 0.020 +RSA plan-1 C7 0.020 +RSA plan-1 C8 0.020 +RSA plan-1 C9 0.020 +RSA plan-1 H4 0.020 +RSA plan-1 H5 0.020 +RSA plan-1 H6 0.020 +RSA plan-1 H7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RSA ring-1 C3 YES +RSA ring-1 C8 YES +RSA ring-1 C7 YES +RSA ring-1 C4 YES +RSA ring-1 C5 YES +RSA ring-1 C6 YES +RSA ring-2 C9 NO +RSA ring-2 C1 NO +RSA ring-2 C2 NO +RSA ring-2 C3 NO +RSA ring-2 C8 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -RSA SMILES ACDLabs 10.04 C#CCNC2c1ccccc1CC2 -RSA SMILES_CANONICAL CACTVS 3.341 C#CCN[C@H]1CCc2ccccc12 -RSA SMILES CACTVS 3.341 C#CCN[CH]1CCc2ccccc12 -RSA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C#CCN[C@H]1CCc2c1cccc2 -RSA SMILES "OpenEye OEToolkits" 1.5.0 C#CCNC1CCc2c1cccc2 -RSA InChI InChI 1.03 InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m0/s1 -RSA InChIKey InChI 1.03 RUOKEQAAGRXIBM-LBPRGKRZSA-N +RSA SMILES ACDLabs 10.04 C#CCNC2c1ccccc1CC2 +RSA SMILES_CANONICAL CACTVS 3.341 "C#CCN[C@H]1CCc2ccccc12" +RSA SMILES CACTVS 3.341 "C#CCN[CH]1CCc2ccccc12" +RSA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C#CCN[C@H]1CCc2c1cccc2" +RSA SMILES "OpenEye OEToolkits" 1.5.0 C#CCNC1CCc2c1cccc2 +RSA InChI InChI 1.03 "InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m0/s1" +RSA InChIKey InChI 1.03 RUOKEQAAGRXIBM-LBPRGKRZSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RSA acedrg 243 "dictionary generator" -RSA acedrg_database 11 "data source" -RSA rdkit 2017.03.2 "Chemoinformatics tool" -RSA refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RSA acedrg 326 "dictionary generator" +RSA acedrg_database 12 "data source" +RSA rdkit 2023.03.3 "Chemoinformatics tool" +RSA servalcat 0.4.120 'optimization tool' diff --git a/r/RSZ.cif b/r/RSZ.cif index 22e968f2a..0c548f6cf 100644 --- a/r/RSZ.cif +++ b/r/RSZ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,197 +7,287 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RSZ RSZ N-[(2S)-1-{[(2S,3S)-3-hydroxy-5-oxo-5-{[(2R)-1-oxo-3-phenyl-1-(prop-2-yn-1-ylamino)propan-2-yl]amino}-1-phenylpentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide NON-POLYMER 83 44 . -# +RSZ RSZ "N-[(2S)-1-{[(2S,3S)-3-hydroxy-5-oxo-5-{[(2R)-1-oxo-3-phenyl-1-(prop-2-yn-1-ylamino)propan-2-yl]amino}-1-phenylpentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide" NON-POLYMER 83 44 . + data_comp_RSZ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RSZ C10 C CR6 0 11.532 11.665 -0.355 -RSZ C06 C CR16 0 9.378 12.033 -1.028 -RSZ C07 C CR16 0 8.867 11.515 0.147 -RSZ C12 C C 0 13.011 11.759 -0.651 -RSZ C08 C CR16 0 9.754 11.056 1.099 -RSZ C09 C CR16 0 11.112 11.132 0.849 -RSZ O40 O O 0 13.767 12.286 0.163 -RSZ N05 N NRD6 0 10.689 12.118 -1.294 -RSZ N01 N NH1 0 13.395 11.209 -1.811 -RSZ C15 C CH1 0 14.783 11.055 -2.252 -RSZ C16 C C 0 15.502 9.980 -1.427 -RSZ O41 O O 0 15.595 10.109 -0.209 -RSZ C17 C CH1 0 15.593 12.390 -2.299 -RSZ C18 C CH3 0 14.793 13.513 -2.951 -RSZ C19 C CH3 0 16.931 12.206 -3.007 -RSZ N02 N NH1 0 16.008 8.930 -2.104 -RSZ C22 C CH1 0 16.688 7.744 -1.577 -RSZ C24 C CH2 0 17.688 8.065 -0.445 -RSZ C25 C CR6 0 18.666 9.170 -0.782 -RSZ C11 C CR16 0 18.779 10.299 0.023 -RSZ C21 C CR16 0 19.483 9.077 -1.903 -RSZ C13 C CR16 0 19.681 11.308 -0.290 -RSZ C20 C CR16 0 20.384 10.088 -2.215 -RSZ C14 C CR16 0 20.482 11.201 -1.409 -RSZ C23 C CH1 0 15.669 6.641 -1.220 -RSZ O42 O OH1 0 16.362 5.514 -0.677 -RSZ C26 C CH2 0 14.553 7.093 -0.270 -RSZ C28 C C 0 13.677 5.980 0.292 -RSZ O43 O O 0 13.907 4.805 0.009 -RSZ N04 N NH1 0 12.644 6.295 1.090 -RSZ C31 C CH1 0 12.174 7.640 1.420 -RSZ C32 C C 0 10.670 7.712 1.144 -RSZ O44 O O 0 9.855 7.669 2.065 -RSZ C33 C CH2 0 12.497 7.996 2.876 -RSZ C34 C CR6 0 13.970 8.173 3.145 -RSZ C27 C CR16 0 14.749 7.105 3.573 -RSZ C36 C CR16 0 14.581 9.410 2.972 -RSZ C29 C CR16 0 16.106 7.270 3.821 -RSZ C35 C CR16 0 15.938 9.573 3.221 -RSZ C30 C CR16 0 16.699 8.504 3.644 -RSZ N03 N NH1 0 10.313 7.799 -0.142 -RSZ C37 C CH2 0 8.925 7.854 -0.591 -RSZ C38 C CSP 0 8.271 6.546 -0.488 -RSZ C39 C CSP 0 7.764 5.485 -0.408 -RSZ H06 H H 0 8.772 12.348 -1.681 -RSZ H07 H H 0 7.935 11.475 0.293 -RSZ H08 H H 0 9.438 10.696 1.913 -RSZ H09 H H 0 11.735 10.826 1.482 -RSZ HN01 H H 0 12.774 10.921 -2.353 -RSZ H15 H H 0 14.743 10.723 -3.191 -RSZ H17 H H 0 15.787 12.661 -1.369 -RSZ H18 H H 0 15.377 14.267 -3.140 -RSZ H18A H H 0 14.084 13.800 -2.352 -RSZ H18B H H 0 14.402 13.191 -3.783 -RSZ H19 H H 0 16.795 11.723 -3.840 -RSZ H19A H H 0 17.536 11.701 -2.436 -RSZ H19B H H 0 17.325 13.075 -3.198 -RSZ HN02 H H 0 15.946 8.925 -2.973 -RSZ H22 H H 0 17.219 7.379 -2.321 -RSZ H24 H H 0 18.204 7.256 -0.245 -RSZ H24A H H 0 17.196 8.304 0.367 -RSZ H11 H H 0 18.235 10.381 0.789 -RSZ H21 H H 0 19.422 8.318 -2.461 -RSZ H13 H H 0 19.745 12.070 0.264 -RSZ H20 H H 0 20.931 10.011 -2.981 -RSZ H14 H H 0 21.095 11.887 -1.621 -RSZ H23 H H 0 15.244 6.352 -2.061 -RSZ HO42 H H 0 16.512 5.628 0.152 -RSZ H26 H H 0 13.981 7.715 -0.766 -RSZ H26A H H 0 14.957 7.585 0.475 -RSZ HN04 H H 0 12.209 5.629 1.454 -RSZ H31 H H 0 12.615 8.297 0.842 -RSZ H33 H H 0 12.151 7.287 3.459 -RSZ H33A H H 0 12.033 8.827 3.109 -RSZ H27 H H 0 14.350 6.258 3.696 -RSZ H36 H H 0 14.067 10.146 2.682 -RSZ H29 H H 0 16.624 6.535 4.111 -RSZ H35 H H 0 16.340 10.418 3.099 -RSZ H30 H H 0 17.621 8.615 3.813 -RSZ HN03 H H 0 10.937 7.823 -0.754 -RSZ H37 H H 0 8.902 8.159 -1.532 -RSZ H37A H H 0 8.431 8.514 -0.044 -RSZ H39 H H 0 7.401 4.607 -0.345 +RSZ C10 C10 C CR6 0 7.192 1.591 -0.567 +RSZ C06 C06 C CR16 0 9.453 1.476 -0.904 +RSZ C07 C07 C CR16 0 9.517 2.783 -1.320 +RSZ C12 C12 C C 0 5.945 0.875 -0.086 +RSZ C08 C08 C CR16 0 8.359 3.517 -1.342 +RSZ C09 C09 C CR16 0 7.177 2.924 -0.943 +RSZ O40 O40 O O 0 6.061 -0.093 0.673 +RSZ N05 N05 N N20 0 8.325 0.878 -0.506 +RSZ N01 N01 N NH1 0 4.746 1.392 -0.445 +RSZ C15 C15 C CH1 0 3.440 1.093 0.166 +RSZ C16 C16 C C 0 2.405 0.790 -0.929 +RSZ O41 O41 O O 0 2.553 1.269 -2.065 +RSZ C17 C17 C CH1 0 2.939 2.220 1.128 +RSZ C18 C18 C CH3 0 3.694 2.216 2.472 +RSZ C19 C19 C CH3 0 2.914 3.635 0.512 +RSZ N02 N02 N NH1 0 1.358 0.008 -0.586 +RSZ C22 C22 C CH1 0 0.246 -0.366 -1.474 +RSZ C24 C24 C CH2 0 -0.323 -1.746 -1.070 +RSZ C25 C25 C CR6 0 0.677 -2.892 -1.192 +RSZ C11 C11 C CR16 0 1.411 -3.324 -0.090 +RSZ C21 C21 C CR16 0 0.862 -3.557 -2.401 +RSZ C13 C13 C CR16 0 2.311 -4.372 -0.203 +RSZ C20 C20 C CR16 0 1.764 -4.605 -2.505 +RSZ C14 C14 C CR16 0 2.485 -5.009 -1.408 +RSZ C23 C23 C CH1 0 -0.786 0.791 -1.578 +RSZ O42 O42 O OH1 0 -1.988 0.339 -2.205 +RSZ C26 C26 C CH2 0 -1.166 1.493 -0.261 +RSZ C28 C28 C C 0 -1.840 0.611 0.779 +RSZ O43 O43 O O 0 -1.208 0.274 1.792 +RSZ N04 N04 N NH1 0 -3.120 0.237 0.554 +RSZ C31 C31 C CH1 0 -3.908 -0.690 1.362 +RSZ C32 C32 C C 0 -5.126 -0.023 2.016 +RSZ O44 O44 O O 0 -5.665 0.944 1.454 +RSZ C33 C33 C CH2 0 -4.309 -1.948 0.555 +RSZ C34 C34 C CR6 0 -5.320 -1.770 -0.558 +RSZ C27 C27 C CR16 0 -6.680 -1.963 -0.332 +RSZ C36 C36 C CR16 0 -4.915 -1.437 -1.847 +RSZ C29 C29 C CR16 0 -7.601 -1.805 -1.357 +RSZ C35 C35 C CR16 0 -5.841 -1.283 -2.867 +RSZ C30 C30 C CR16 0 -7.179 -1.467 -2.620 +RSZ N03 N03 N NH1 0 -5.556 -0.539 3.178 +RSZ C37 C37 C CH2 0 -6.722 -0.035 3.893 +RSZ C38 C38 C CSP 0 -6.482 1.249 4.550 +RSZ C39 C39 C CSP 0 -6.291 2.281 5.080 +RSZ H06 H06 H H 0 10.250 0.971 -0.888 +RSZ H07 H07 H H 0 10.337 3.166 -1.585 +RSZ H08 H08 H H 0 8.369 4.417 -1.623 +RSZ H09 H09 H H 0 6.383 3.410 -0.956 +RSZ HN01 HN01 H H 0 4.701 1.895 -1.159 +RSZ H15 H15 H H 0 3.537 0.265 0.703 +RSZ H17 H17 H H 0 1.997 2.009 1.350 +RSZ H18 H18 H H 0 3.320 2.893 3.062 +RSZ H18A H18A H H 0 4.636 2.407 2.320 +RSZ H18B H18B H H 0 3.607 1.344 2.893 +RSZ H19 H19 H H 0 2.364 3.632 -0.289 +RSZ H19A H19A H H 0 3.819 3.908 0.280 +RSZ H19B H19B H H 0 2.541 4.267 1.152 +RSZ HN02 HN02 H H 0 1.337 -0.283 0.229 +RSZ H22 H22 H H 0 0.631 -0.481 -2.378 +RSZ H24 H24 H H 0 -1.102 -1.955 -1.633 +RSZ H24A H24A H H 0 -0.637 -1.704 -0.141 +RSZ H11 H11 H H 0 1.299 -2.892 0.741 +RSZ H21 H21 H H 0 0.371 -3.285 -3.160 +RSZ H13 H13 H H 0 2.806 -4.649 0.552 +RSZ H20 H20 H H 0 1.882 -5.041 -3.334 +RSZ H14 H14 H H 0 3.098 -5.723 -1.482 +RSZ H23 H23 H H 0 -0.393 1.481 -2.161 +RSZ HO42 HO42 H H 0 -2.476 1.009 -2.463 +RSZ H26 H26 H H 0 -1.770 2.233 -0.477 +RSZ H26A H26A H H 0 -0.358 1.885 0.131 +RSZ HN04 HN04 H H 0 -3.548 0.590 -0.124 +RSZ H31 H31 H H 0 -3.338 -1.007 2.107 +RSZ H33 H33 H H 0 -4.656 -2.613 1.185 +RSZ H33A H33A H H 0 -3.494 -2.333 0.172 +RSZ H27 H27 H H 0 -6.979 -2.192 0.533 +RSZ H36 H36 H H 0 -3.999 -1.310 -2.026 +RSZ H29 H29 H H 0 -8.520 -1.931 -1.185 +RSZ H35 H35 H H 0 -5.549 -1.051 -3.734 +RSZ H30 H30 H H 0 -7.808 -1.362 -3.317 +RSZ HN03 HN03 H H 0 -5.139 -1.213 3.551 +RSZ H37 H37 H H 0 -6.983 -0.697 4.569 +RSZ H37A H37A H H 0 -7.462 0.062 3.257 +RSZ H39 H39 H H 0 -6.137 3.118 5.509 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RSZ C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNO){1|C<3>,2|H<1>} +RSZ C06 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RSZ C07 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RSZ C12 C(C[6a]C[6a]N[6a])(NCH)(O) +RSZ C08 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RSZ C09 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +RSZ O40 O(CC[6a]N) +RSZ N05 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +RSZ N01 N(CC[6a]O)(CCCH)(H) +RSZ C15 C(CCCH)(CNO)(NCH)(H) +RSZ C16 C(CCHN)(NCH)(O) +RSZ O41 O(CCN) +RSZ C17 C(CCHN)(CH3)2(H) +RSZ C18 C(CCCH)(H)3 +RSZ C19 C(CCCH)(H)3 +RSZ N02 N(CCCH)(CCO)(H) +RSZ C22 C(CC[6a]HH)(CCHO)(NCH)(H) +RSZ C24 C(C[6a]C[6a]2)(CCHN)(H)2 +RSZ C25 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +RSZ C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +RSZ C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +RSZ C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +RSZ C20 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +RSZ C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +RSZ C23 C(CCHH)(CCHN)(OH)(H) +RSZ O42 O(CCCH)(H) +RSZ C26 C(CCHO)(CNO)(H)2 +RSZ C28 C(CCHH)(NCH)(O) +RSZ O43 O(CCN) +RSZ N04 N(CCCH)(CCO)(H) +RSZ C31 C(CC[6a]HH)(CNO)(NCH)(H) +RSZ C32 C(CCHN)(NCH)(O) +RSZ O44 O(CCN) +RSZ C33 C(C[6a]C[6a]2)(CCHN)(H)2 +RSZ C34 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +RSZ C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +RSZ C36 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +RSZ C29 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +RSZ C35 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +RSZ C30 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +RSZ N03 N(CCHH)(CCO)(H) +RSZ C37 C(NCH)(CC)(H)2 +RSZ C38 C(CHHN)(CH) +RSZ C39 C(CC)(H) +RSZ H06 H(C[6a]C[6a]N[6a]) +RSZ H07 H(C[6a]C[6a]2) +RSZ H08 H(C[6a]C[6a]2) +RSZ H09 H(C[6a]C[6a]2) +RSZ HN01 H(NCC) +RSZ H15 H(CCCN) +RSZ H17 H(CC3) +RSZ H18 H(CCHH) +RSZ H18A H(CCHH) +RSZ H18B H(CCHH) +RSZ H19 H(CCHH) +RSZ H19A H(CCHH) +RSZ H19B H(CCHH) +RSZ HN02 H(NCC) +RSZ H22 H(CCCN) +RSZ H24 H(CC[6a]CH) +RSZ H24A H(CC[6a]CH) +RSZ H11 H(C[6a]C[6a]2) +RSZ H21 H(C[6a]C[6a]2) +RSZ H13 H(C[6a]C[6a]2) +RSZ H20 H(C[6a]C[6a]2) +RSZ H14 H(C[6a]C[6a]2) +RSZ H23 H(CCCO) +RSZ HO42 H(OC) +RSZ H26 H(CCCH) +RSZ H26A H(CCCH) +RSZ HN04 H(NCC) +RSZ H31 H(CCCN) +RSZ H33 H(CC[6a]CH) +RSZ H33A H(CC[6a]CH) +RSZ H27 H(C[6a]C[6a]2) +RSZ H36 H(C[6a]C[6a]2) +RSZ H29 H(C[6a]C[6a]2) +RSZ H35 H(C[6a]C[6a]2) +RSZ H30 H(C[6a]C[6a]2) +RSZ HN03 H(NCC) +RSZ H37 H(CCHN) +RSZ H37A H(CCHN) +RSZ H39 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RSZ C12 N01 SINGLE n 1.332 0.0100 1.332 0.0100 -RSZ N01 C15 SINGLE n 1.456 0.0100 1.456 0.0100 -RSZ C16 N02 SINGLE n 1.337 0.0102 1.337 0.0102 -RSZ N02 C22 SINGLE n 1.455 0.0100 1.455 0.0100 -RSZ C32 N03 SINGLE n 1.332 0.0119 1.332 0.0119 -RSZ N03 C37 SINGLE n 1.457 0.0128 1.457 0.0128 -RSZ C28 N04 SINGLE n 1.334 0.0100 1.334 0.0100 -RSZ N04 C31 SINGLE n 1.456 0.0100 1.456 0.0100 -RSZ C06 N05 DOUBLE y 1.337 0.0100 1.337 0.0100 -RSZ C10 N05 SINGLE y 1.337 0.0100 1.337 0.0100 -RSZ C06 C07 SINGLE y 1.376 0.0130 1.376 0.0130 -RSZ C07 C08 DOUBLE y 1.374 0.0129 1.374 0.0129 -RSZ C08 C09 SINGLE y 1.379 0.0100 1.379 0.0100 -RSZ C10 C09 DOUBLE y 1.378 0.0100 1.378 0.0100 -RSZ C10 C12 SINGLE n 1.508 0.0133 1.508 0.0133 -RSZ C11 C13 DOUBLE y 1.386 0.0100 1.386 0.0100 -RSZ C25 C11 SINGLE y 1.385 0.0111 1.385 0.0111 -RSZ C12 O40 DOUBLE n 1.230 0.0114 1.230 0.0114 -RSZ C13 C14 SINGLE y 1.376 0.0124 1.376 0.0124 -RSZ C20 C14 DOUBLE y 1.374 0.0127 1.374 0.0127 -RSZ C15 C16 SINGLE n 1.527 0.0100 1.527 0.0100 -RSZ C15 C17 SINGLE n 1.544 0.0188 1.544 0.0188 -RSZ C16 O41 DOUBLE n 1.229 0.0102 1.229 0.0102 -RSZ C17 C18 SINGLE n 1.521 0.0135 1.521 0.0135 -RSZ C17 C19 SINGLE n 1.521 0.0135 1.521 0.0135 -RSZ C21 C20 SINGLE y 1.386 0.0100 1.386 0.0100 -RSZ C25 C21 DOUBLE y 1.385 0.0111 1.385 0.0111 -RSZ C22 C23 SINGLE n 1.534 0.0100 1.534 0.0100 -RSZ C22 C24 SINGLE n 1.536 0.0100 1.536 0.0100 -RSZ C23 C26 SINGLE n 1.520 0.0150 1.520 0.0150 -RSZ C23 O42 SINGLE n 1.425 0.0115 1.425 0.0115 -RSZ C24 C25 SINGLE n 1.512 0.0103 1.512 0.0103 -RSZ C26 C28 SINGLE n 1.517 0.0100 1.517 0.0100 -RSZ C27 C29 DOUBLE y 1.386 0.0100 1.386 0.0100 -RSZ C34 C27 SINGLE y 1.385 0.0111 1.385 0.0111 -RSZ C28 O43 DOUBLE n 1.229 0.0102 1.229 0.0102 -RSZ C29 C30 SINGLE y 1.376 0.0124 1.376 0.0124 -RSZ C35 C30 DOUBLE y 1.374 0.0127 1.374 0.0127 -RSZ C31 C32 SINGLE n 1.527 0.0118 1.527 0.0118 -RSZ C31 C33 SINGLE n 1.532 0.0110 1.532 0.0110 -RSZ C32 O44 DOUBLE n 1.229 0.0102 1.229 0.0102 -RSZ C33 C34 SINGLE n 1.508 0.0100 1.508 0.0100 -RSZ C34 C36 DOUBLE y 1.385 0.0111 1.385 0.0111 -RSZ C36 C35 SINGLE y 1.386 0.0100 1.386 0.0100 -RSZ C37 C38 SINGLE n 1.466 0.0100 1.466 0.0100 -RSZ C38 C39 TRIPLE n 1.178 0.0107 1.178 0.0107 -RSZ C06 H06 SINGLE n 1.082 0.0130 0.945 0.0200 -RSZ C07 H07 SINGLE n 1.082 0.0130 0.944 0.0200 -RSZ C08 H08 SINGLE n 1.082 0.0130 0.944 0.0200 -RSZ C09 H09 SINGLE n 1.082 0.0130 0.939 0.0148 -RSZ N01 HN01 SINGLE n 1.016 0.0100 0.872 0.0200 -RSZ C15 H15 SINGLE n 1.089 0.0100 0.998 0.0200 -RSZ C17 H17 SINGLE n 1.089 0.0100 0.989 0.0175 -RSZ C18 H18 SINGLE n 1.089 0.0100 0.973 0.0146 -RSZ C18 H18A SINGLE n 1.089 0.0100 0.973 0.0146 -RSZ C18 H18B SINGLE n 1.089 0.0100 0.973 0.0146 -RSZ C19 H19 SINGLE n 1.089 0.0100 0.973 0.0146 -RSZ C19 H19A SINGLE n 1.089 0.0100 0.973 0.0146 -RSZ C19 H19B SINGLE n 1.089 0.0100 0.973 0.0146 -RSZ N02 HN02 SINGLE n 1.016 0.0100 0.872 0.0200 -RSZ C22 H22 SINGLE n 1.089 0.0100 0.984 0.0181 -RSZ C24 H24 SINGLE n 1.089 0.0100 0.981 0.0150 -RSZ C24 H24A SINGLE n 1.089 0.0100 0.981 0.0150 -RSZ C11 H11 SINGLE n 1.082 0.0130 0.944 0.0174 -RSZ C21 H21 SINGLE n 1.082 0.0130 0.944 0.0174 -RSZ C13 H13 SINGLE n 1.082 0.0130 0.944 0.0175 -RSZ C20 H20 SINGLE n 1.082 0.0130 0.944 0.0175 -RSZ C14 H14 SINGLE n 1.082 0.0130 0.944 0.0161 -RSZ C23 H23 SINGLE n 1.089 0.0100 0.986 0.0100 -RSZ O42 HO42 SINGLE n 0.970 0.0120 0.848 0.0200 -RSZ C26 H26 SINGLE n 1.089 0.0100 0.981 0.0104 -RSZ C26 H26A SINGLE n 1.089 0.0100 0.981 0.0104 -RSZ N04 HN04 SINGLE n 1.016 0.0100 0.873 0.0200 -RSZ C31 H31 SINGLE n 1.089 0.0100 0.988 0.0200 -RSZ C33 H33 SINGLE n 1.089 0.0100 0.980 0.0164 -RSZ C33 H33A SINGLE n 1.089 0.0100 0.980 0.0164 -RSZ C27 H27 SINGLE n 1.082 0.0130 0.944 0.0174 -RSZ C36 H36 SINGLE n 1.082 0.0130 0.944 0.0174 -RSZ C29 H29 SINGLE n 1.082 0.0130 0.944 0.0175 -RSZ C35 H35 SINGLE n 1.082 0.0130 0.944 0.0175 -RSZ C30 H30 SINGLE n 1.082 0.0130 0.944 0.0161 -RSZ N03 HN03 SINGLE n 1.016 0.0100 0.874 0.0200 -RSZ C37 H37 SINGLE n 1.089 0.0100 0.989 0.0100 -RSZ C37 H37A SINGLE n 1.089 0.0100 0.989 0.0100 -RSZ C39 H39 SINGLE n 1.048 0.0100 0.950 0.0200 +RSZ C12 N01 SINGLE n 1.335 0.0138 1.335 0.0138 +RSZ N01 C15 SINGLE n 1.453 0.0144 1.453 0.0144 +RSZ C16 N02 SINGLE n 1.340 0.0100 1.340 0.0100 +RSZ N02 C22 SINGLE n 1.461 0.0100 1.461 0.0100 +RSZ C32 N03 SINGLE n 1.332 0.0113 1.332 0.0113 +RSZ N03 C37 SINGLE n 1.455 0.0100 1.455 0.0100 +RSZ C28 N04 SINGLE n 1.343 0.0101 1.343 0.0101 +RSZ N04 C31 SINGLE n 1.454 0.0100 1.454 0.0100 +RSZ C06 N05 DOUBLE y 1.338 0.0108 1.338 0.0108 +RSZ C10 N05 SINGLE y 1.337 0.0100 1.337 0.0100 +RSZ C06 C07 SINGLE y 1.376 0.0147 1.376 0.0147 +RSZ C07 C08 DOUBLE y 1.373 0.0140 1.373 0.0140 +RSZ C08 C09 SINGLE y 1.380 0.0102 1.380 0.0102 +RSZ C10 C09 DOUBLE y 1.380 0.0100 1.380 0.0100 +RSZ C10 C12 SINGLE n 1.506 0.0100 1.506 0.0100 +RSZ C11 C13 DOUBLE y 1.386 0.0131 1.386 0.0131 +RSZ C25 C11 SINGLE y 1.390 0.0116 1.390 0.0116 +RSZ C12 O40 DOUBLE n 1.230 0.0143 1.230 0.0143 +RSZ C13 C14 SINGLE y 1.376 0.0151 1.376 0.0151 +RSZ C20 C14 DOUBLE y 1.375 0.0155 1.375 0.0155 +RSZ C15 C16 SINGLE n 1.528 0.0111 1.528 0.0111 +RSZ C15 C17 SINGLE n 1.539 0.0144 1.539 0.0144 +RSZ C16 O41 DOUBLE n 1.235 0.0159 1.235 0.0159 +RSZ C17 C18 SINGLE n 1.522 0.0165 1.522 0.0165 +RSZ C17 C19 SINGLE n 1.522 0.0165 1.522 0.0165 +RSZ C21 C20 SINGLE y 1.386 0.0131 1.386 0.0131 +RSZ C25 C21 DOUBLE y 1.390 0.0116 1.390 0.0116 +RSZ C22 C23 SINGLE n 1.535 0.0100 1.535 0.0100 +RSZ C22 C24 SINGLE n 1.534 0.0108 1.534 0.0108 +RSZ C23 C26 SINGLE n 1.521 0.0119 1.521 0.0119 +RSZ C23 O42 SINGLE n 1.424 0.0111 1.424 0.0111 +RSZ C24 C25 SINGLE n 1.523 0.0100 1.523 0.0100 +RSZ C26 C28 SINGLE n 1.516 0.0100 1.516 0.0100 +RSZ C27 C29 DOUBLE y 1.386 0.0131 1.386 0.0131 +RSZ C34 C27 SINGLE y 1.390 0.0116 1.390 0.0116 +RSZ C28 O43 DOUBLE n 1.234 0.0183 1.234 0.0183 +RSZ C29 C30 SINGLE y 1.376 0.0151 1.376 0.0151 +RSZ C35 C30 DOUBLE y 1.375 0.0155 1.375 0.0155 +RSZ C31 C32 SINGLE n 1.528 0.0110 1.528 0.0110 +RSZ C31 C33 SINGLE n 1.536 0.0156 1.536 0.0156 +RSZ C32 O44 DOUBLE n 1.235 0.0159 1.235 0.0159 +RSZ C33 C34 SINGLE n 1.509 0.0100 1.509 0.0100 +RSZ C34 C36 DOUBLE y 1.390 0.0116 1.390 0.0116 +RSZ C36 C35 SINGLE y 1.386 0.0131 1.386 0.0131 +RSZ C37 C38 SINGLE n 1.462 0.0100 1.462 0.0100 +RSZ C38 C39 TRIPLE n 1.176 0.0105 1.176 0.0105 +RSZ C06 H06 SINGLE n 1.085 0.0150 0.944 0.0200 +RSZ C07 H07 SINGLE n 1.085 0.0150 0.943 0.0187 +RSZ C08 H08 SINGLE n 1.085 0.0150 0.943 0.0195 +RSZ C09 H09 SINGLE n 1.085 0.0150 0.933 0.0200 +RSZ N01 HN01 SINGLE n 1.013 0.0120 0.876 0.0200 +RSZ C15 H15 SINGLE n 1.092 0.0100 0.991 0.0200 +RSZ C17 H17 SINGLE n 1.092 0.0100 0.990 0.0195 +RSZ C18 H18 SINGLE n 1.092 0.0100 0.972 0.0156 +RSZ C18 H18A SINGLE n 1.092 0.0100 0.972 0.0156 +RSZ C18 H18B SINGLE n 1.092 0.0100 0.972 0.0156 +RSZ C19 H19 SINGLE n 1.092 0.0100 0.972 0.0156 +RSZ C19 H19A SINGLE n 1.092 0.0100 0.972 0.0156 +RSZ C19 H19B SINGLE n 1.092 0.0100 0.972 0.0156 +RSZ N02 HN02 SINGLE n 1.013 0.0120 0.860 0.0200 +RSZ C22 H22 SINGLE n 1.092 0.0100 0.990 0.0200 +RSZ C24 H24 SINGLE n 1.092 0.0100 0.983 0.0163 +RSZ C24 H24A SINGLE n 1.092 0.0100 0.983 0.0163 +RSZ C11 H11 SINGLE n 1.085 0.0150 0.944 0.0143 +RSZ C21 H21 SINGLE n 1.085 0.0150 0.944 0.0143 +RSZ C13 H13 SINGLE n 1.085 0.0150 0.944 0.0180 +RSZ C20 H20 SINGLE n 1.085 0.0150 0.944 0.0180 +RSZ C14 H14 SINGLE n 1.085 0.0150 0.944 0.0170 +RSZ C23 H23 SINGLE n 1.092 0.0100 0.985 0.0100 +RSZ O42 HO42 SINGLE n 0.972 0.0180 0.864 0.0200 +RSZ C26 H26 SINGLE n 1.092 0.0100 0.980 0.0157 +RSZ C26 H26A SINGLE n 1.092 0.0100 0.980 0.0157 +RSZ N04 HN04 SINGLE n 1.013 0.0120 0.872 0.0200 +RSZ C31 H31 SINGLE n 1.092 0.0100 0.991 0.0200 +RSZ C33 H33 SINGLE n 1.092 0.0100 0.979 0.0110 +RSZ C33 H33A SINGLE n 1.092 0.0100 0.979 0.0110 +RSZ C27 H27 SINGLE n 1.085 0.0150 0.944 0.0143 +RSZ C36 H36 SINGLE n 1.085 0.0150 0.944 0.0143 +RSZ C29 H29 SINGLE n 1.085 0.0150 0.944 0.0180 +RSZ C35 H35 SINGLE n 1.085 0.0150 0.944 0.0180 +RSZ C30 H30 SINGLE n 1.085 0.0150 0.944 0.0170 +RSZ N03 HN03 SINGLE n 1.013 0.0120 0.873 0.0200 +RSZ C37 H37 SINGLE n 1.092 0.0100 0.981 0.0140 +RSZ C37 H37A SINGLE n 1.092 0.0100 0.981 0.0140 +RSZ C39 H39 SINGLE n 1.044 0.0220 0.953 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -206,151 +295,152 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RSZ N05 C10 C09 123.397 1.50 -RSZ N05 C10 C12 116.893 1.50 -RSZ C09 C10 C12 119.710 1.50 -RSZ N05 C06 C07 123.742 1.50 -RSZ N05 C06 H06 117.881 1.50 -RSZ C07 C06 H06 118.377 1.50 -RSZ C06 C07 C08 118.418 1.50 -RSZ C06 C07 H07 120.722 1.50 -RSZ C08 C07 H07 120.863 1.50 -RSZ N01 C12 C10 115.121 1.52 -RSZ N01 C12 O40 123.793 1.50 -RSZ C10 C12 O40 121.087 1.50 -RSZ C07 C08 C09 119.103 1.50 -RSZ C07 C08 H08 120.459 1.50 -RSZ C09 C08 H08 120.438 1.50 -RSZ C08 C09 C10 118.519 1.50 -RSZ C08 C09 H09 120.775 1.50 -RSZ C10 C09 H09 120.706 1.50 -RSZ C06 N05 C10 116.818 1.50 -RSZ C12 N01 C15 122.170 1.50 -RSZ C12 N01 HN01 118.724 1.50 -RSZ C15 N01 HN01 119.106 1.91 -RSZ N01 C15 C16 110.342 2.62 -RSZ N01 C15 C17 112.135 1.61 -RSZ N01 C15 H15 108.209 1.50 -RSZ C16 C15 C17 111.464 1.50 -RSZ C16 C15 H15 107.690 1.50 -RSZ C17 C15 H15 107.774 1.50 -RSZ N02 C16 C15 116.668 1.50 -RSZ N02 C16 O41 122.945 1.50 -RSZ C15 C16 O41 120.387 1.50 -RSZ C15 C17 C18 111.317 1.50 -RSZ C15 C17 C19 111.317 1.50 -RSZ C15 C17 H17 107.640 1.50 -RSZ C18 C17 C19 110.676 1.50 -RSZ C18 C17 H17 107.603 1.50 -RSZ C19 C17 H17 107.603 1.50 -RSZ C17 C18 H18 109.507 1.50 -RSZ C17 C18 H18A 109.507 1.50 -RSZ C17 C18 H18B 109.507 1.50 -RSZ H18 C18 H18A 109.411 1.50 -RSZ H18 C18 H18B 109.411 1.50 -RSZ H18A C18 H18B 109.411 1.50 -RSZ C17 C19 H19 109.507 1.50 -RSZ C17 C19 H19A 109.507 1.50 -RSZ C17 C19 H19B 109.507 1.50 -RSZ H19 C19 H19A 109.411 1.50 -RSZ H19 C19 H19B 109.411 1.50 -RSZ H19A C19 H19B 109.411 1.50 -RSZ C16 N02 C22 123.632 1.63 -RSZ C16 N02 HN02 118.879 1.83 -RSZ C22 N02 HN02 117.489 3.00 -RSZ N02 C22 C23 109.748 1.50 -RSZ N02 C22 C24 110.274 1.50 -RSZ N02 C22 H22 108.194 1.50 -RSZ C23 C22 C24 112.266 1.50 -RSZ C23 C22 H22 107.639 1.50 -RSZ C24 C22 H22 108.431 1.50 -RSZ C22 C24 C25 113.215 1.50 -RSZ C22 C24 H24 108.892 1.50 -RSZ C22 C24 H24A 108.892 1.50 -RSZ C25 C24 H24 108.862 1.50 -RSZ C25 C24 H24A 108.862 1.50 -RSZ H24 C24 H24A 107.782 1.50 -RSZ C11 C25 C21 118.059 1.50 -RSZ C11 C25 C24 120.970 1.50 -RSZ C21 C25 C24 120.970 1.50 -RSZ C13 C11 C25 120.624 1.50 -RSZ C13 C11 H11 119.786 1.50 -RSZ C25 C11 H11 119.591 1.50 -RSZ C20 C21 C25 120.624 1.50 -RSZ C20 C21 H21 119.786 1.50 -RSZ C25 C21 H21 119.591 1.50 -RSZ C11 C13 C14 120.325 1.50 -RSZ C11 C13 H13 119.792 1.50 -RSZ C14 C13 H13 119.883 1.50 -RSZ C14 C20 C21 120.325 1.50 -RSZ C14 C20 H20 119.883 1.50 -RSZ C21 C20 H20 119.792 1.50 -RSZ C13 C14 C20 120.043 1.50 -RSZ C13 C14 H14 119.979 1.50 -RSZ C20 C14 H14 119.979 1.50 -RSZ C22 C23 C26 112.293 1.50 -RSZ C22 C23 O42 109.040 1.72 -RSZ C22 C23 H23 108.500 1.50 -RSZ C26 C23 O42 108.747 2.04 -RSZ C26 C23 H23 108.825 1.50 -RSZ O42 C23 H23 108.700 1.50 -RSZ C23 O42 HO42 108.640 2.32 -RSZ C23 C26 C28 113.692 1.88 -RSZ C23 C26 H26 108.544 1.56 -RSZ C23 C26 H26A 108.544 1.56 -RSZ C28 C26 H26 109.036 1.50 -RSZ C28 C26 H26A 109.036 1.50 -RSZ H26 C26 H26A 107.827 1.50 -RSZ N04 C28 C26 116.391 1.50 -RSZ N04 C28 O43 122.114 1.50 -RSZ C26 C28 O43 121.496 1.50 -RSZ C28 N04 C31 122.203 1.76 -RSZ C28 N04 HN04 118.958 1.50 -RSZ C31 N04 HN04 118.839 1.50 -RSZ N04 C31 C32 110.600 2.58 -RSZ N04 C31 C33 111.012 1.50 -RSZ N04 C31 H31 108.047 1.50 -RSZ C32 C31 C33 110.507 1.62 -RSZ C32 C31 H31 108.179 1.50 -RSZ C33 C31 H31 108.341 1.50 -RSZ N03 C32 C31 116.223 1.50 -RSZ N03 C32 O44 123.017 1.50 -RSZ C31 C32 O44 120.760 1.50 -RSZ C31 C33 C34 113.550 1.83 -RSZ C31 C33 H33 108.810 1.50 -RSZ C31 C33 H33A 108.810 1.50 -RSZ C34 C33 H33 108.862 1.50 -RSZ C34 C33 H33A 108.862 1.50 -RSZ H33 C33 H33A 107.782 1.50 -RSZ C27 C34 C33 120.970 1.50 -RSZ C27 C34 C36 118.060 1.50 -RSZ C33 C34 C36 120.970 1.50 -RSZ C29 C27 C34 120.624 1.50 -RSZ C29 C27 H27 119.786 1.50 -RSZ C34 C27 H27 119.591 1.50 -RSZ C34 C36 C35 120.624 1.50 -RSZ C34 C36 H36 119.591 1.50 -RSZ C35 C36 H36 119.786 1.50 -RSZ C27 C29 C30 120.325 1.50 -RSZ C27 C29 H29 119.792 1.50 -RSZ C30 C29 H29 119.883 1.50 -RSZ C30 C35 C36 120.325 1.50 -RSZ C30 C35 H35 119.883 1.50 -RSZ C36 C35 H35 119.792 1.50 -RSZ C29 C30 C35 120.043 1.50 -RSZ C29 C30 H30 119.979 1.50 -RSZ C35 C30 H30 119.979 1.50 -RSZ C32 N03 C37 122.163 2.35 -RSZ C32 N03 HN03 119.086 1.52 -RSZ C37 N03 HN03 118.751 2.23 -RSZ N03 C37 C38 111.532 1.60 -RSZ N03 C37 H37 109.150 1.50 -RSZ N03 C37 H37A 109.150 1.50 -RSZ C38 C37 H37 109.381 1.50 -RSZ C38 C37 H37A 109.381 1.50 -RSZ H37 C37 H37A 107.977 1.50 -RSZ C37 C38 C39 178.786 1.50 -RSZ C38 C39 H39 179.517 1.50 +RSZ N05 C10 C09 123.406 1.50 +RSZ N05 C10 C12 116.967 1.50 +RSZ C09 C10 C12 119.627 1.50 +RSZ N05 C06 C07 123.693 1.50 +RSZ N05 C06 H06 117.884 1.50 +RSZ C07 C06 H06 118.423 1.50 +RSZ C06 C07 C08 118.497 1.50 +RSZ C06 C07 H07 120.683 1.50 +RSZ C08 C07 H07 120.818 1.50 +RSZ N01 C12 C10 115.004 1.53 +RSZ N01 C12 O40 123.769 1.50 +RSZ C10 C12 O40 121.226 1.50 +RSZ C07 C08 C09 119.112 1.50 +RSZ C07 C08 H08 120.460 1.50 +RSZ C09 C08 H08 120.429 1.50 +RSZ C08 C09 C10 118.501 1.50 +RSZ C08 C09 H09 120.776 1.50 +RSZ C10 C09 H09 120.723 1.50 +RSZ C06 N05 C10 116.794 1.50 +RSZ C12 N01 C15 122.365 3.00 +RSZ C12 N01 HN01 119.009 1.68 +RSZ C15 N01 HN01 118.626 3.00 +RSZ N01 C15 C16 108.749 3.00 +RSZ N01 C15 C17 109.938 2.33 +RSZ N01 C15 H15 108.379 1.50 +RSZ C16 C15 C17 111.287 1.93 +RSZ C16 C15 H15 107.947 1.50 +RSZ C17 C15 H15 107.968 1.50 +RSZ N02 C16 C15 116.607 1.50 +RSZ N02 C16 O41 122.810 1.50 +RSZ C15 C16 O41 120.583 1.50 +RSZ C15 C17 C18 111.053 2.51 +RSZ C15 C17 C19 111.053 2.51 +RSZ C15 C17 H17 107.750 1.50 +RSZ C18 C17 C19 110.700 1.76 +RSZ C18 C17 H17 107.681 2.06 +RSZ C19 C17 H17 107.681 2.06 +RSZ C17 C18 H18 109.510 1.50 +RSZ C17 C18 H18A 109.510 1.50 +RSZ C17 C18 H18B 109.510 1.50 +RSZ H18 C18 H18A 109.390 1.50 +RSZ H18 C18 H18B 109.390 1.50 +RSZ H18A C18 H18B 109.390 1.50 +RSZ C17 C19 H19 109.510 1.50 +RSZ C17 C19 H19A 109.510 1.50 +RSZ C17 C19 H19B 109.510 1.50 +RSZ H19 C19 H19A 109.390 1.50 +RSZ H19 C19 H19B 109.390 1.50 +RSZ H19A C19 H19B 109.390 1.50 +RSZ C16 N02 C22 121.875 3.00 +RSZ C16 N02 HN02 119.171 3.00 +RSZ C22 N02 HN02 118.954 1.50 +RSZ N02 C22 C23 109.806 2.45 +RSZ N02 C22 C24 110.587 1.50 +RSZ N02 C22 H22 108.128 1.50 +RSZ C23 C22 C24 112.210 1.87 +RSZ C23 C22 H22 108.291 1.50 +RSZ C24 C22 H22 108.195 1.50 +RSZ C22 C24 C25 113.023 1.50 +RSZ C22 C24 H24 108.964 1.50 +RSZ C22 C24 H24A 108.964 1.50 +RSZ C25 C24 H24 108.859 1.50 +RSZ C25 C24 H24A 108.859 1.50 +RSZ H24 C24 H24A 107.843 2.16 +RSZ C11 C25 C21 118.071 1.50 +RSZ C11 C25 C24 120.965 1.50 +RSZ C21 C25 C24 120.965 1.50 +RSZ C13 C11 C25 120.673 1.50 +RSZ C13 C11 H11 119.763 1.50 +RSZ C25 C11 H11 119.564 1.50 +RSZ C20 C21 C25 120.673 1.50 +RSZ C20 C21 H21 119.763 1.50 +RSZ C25 C21 H21 119.564 1.50 +RSZ C11 C13 C14 120.297 1.50 +RSZ C11 C13 H13 119.796 1.50 +RSZ C14 C13 H13 119.907 1.50 +RSZ C14 C20 C21 120.297 1.50 +RSZ C14 C20 H20 119.907 1.50 +RSZ C21 C20 H20 119.796 1.50 +RSZ C13 C14 C20 119.995 1.50 +RSZ C13 C14 H14 120.000 1.50 +RSZ C20 C14 H14 120.000 1.50 +RSZ C22 C23 C26 112.144 1.50 +RSZ C22 C23 O42 107.765 2.59 +RSZ C22 C23 H23 108.587 1.50 +RSZ C26 C23 O42 108.533 3.00 +RSZ C26 C23 H23 108.801 1.90 +RSZ O42 C23 H23 108.558 1.50 +RSZ C23 O42 HO42 108.888 3.00 +RSZ C23 C26 C28 112.665 1.50 +RSZ C23 C26 H26 108.770 1.50 +RSZ C23 C26 H26A 108.770 1.50 +RSZ C28 C26 H26 109.309 1.50 +RSZ C28 C26 H26A 109.309 1.50 +RSZ H26 C26 H26A 107.914 1.50 +RSZ N04 C28 C26 116.892 1.50 +RSZ N04 C28 O43 122.135 1.50 +RSZ C26 C28 O43 120.973 1.50 +RSZ C28 N04 C31 122.074 2.97 +RSZ C28 N04 HN04 119.034 1.65 +RSZ C31 N04 HN04 118.893 3.00 +RSZ N04 C31 C32 111.591 3.00 +RSZ N04 C31 C33 110.977 1.90 +RSZ N04 C31 H31 107.924 1.80 +RSZ C32 C31 C33 110.202 2.67 +RSZ C32 C31 H31 107.790 2.84 +RSZ C33 C31 H31 108.342 2.27 +RSZ N03 C32 C31 116.361 1.50 +RSZ N03 C32 O44 122.878 1.50 +RSZ C31 C32 O44 120.761 2.59 +RSZ C31 C33 C34 113.470 3.00 +RSZ C31 C33 H33 108.697 1.50 +RSZ C31 C33 H33A 108.697 1.50 +RSZ C34 C33 H33 108.859 1.50 +RSZ C34 C33 H33A 108.859 1.50 +RSZ H33 C33 H33A 107.843 2.16 +RSZ C27 C34 C33 120.965 1.50 +RSZ C27 C34 C36 118.071 1.50 +RSZ C33 C34 C36 120.965 1.50 +RSZ C29 C27 C34 120.673 1.50 +RSZ C29 C27 H27 119.763 1.50 +RSZ C34 C27 H27 119.564 1.50 +RSZ C34 C36 C35 120.673 1.50 +RSZ C34 C36 H36 119.564 1.50 +RSZ C35 C36 H36 119.763 1.50 +RSZ C27 C29 C30 120.297 1.50 +RSZ C27 C29 H29 119.796 1.50 +RSZ C30 C29 H29 119.907 1.50 +RSZ C30 C35 C36 120.297 1.50 +RSZ C30 C35 H35 119.907 1.50 +RSZ C36 C35 H35 119.796 1.50 +RSZ C29 C30 C35 119.995 1.50 +RSZ C29 C30 H30 120.000 1.50 +RSZ C35 C30 H30 120.000 1.50 +RSZ C32 N03 C37 122.024 1.50 +RSZ C32 N03 HN03 118.887 3.00 +RSZ C37 N03 HN03 119.089 3.00 +RSZ N03 C37 C38 112.952 1.50 +RSZ N03 C37 H37 108.547 1.50 +RSZ N03 C37 H37A 108.547 1.50 +RSZ C38 C37 H37 109.087 1.50 +RSZ C38 C37 H37A 109.087 1.50 +RSZ H37 C37 H37A 108.247 1.97 +RSZ C37 C38 C39 180.000 3.00 +RSZ C38 C39 H39 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -361,48 +451,47 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RSZ sp2_sp2_19 N05 C10 C12 N01 0.000 5.0 2 -RSZ const_58 C08 C09 C10 C12 180.000 10.0 2 -RSZ const_sp2_sp2_2 C12 C10 N05 C06 180.000 5.0 2 -RSZ sp2_sp2_5 C15 C16 N02 C22 180.000 5.0 2 -RSZ sp3_sp3_10 C15 C17 C18 H18 180.000 10.0 3 -RSZ sp3_sp3_22 C15 C17 C19 H19 60.000 10.0 3 -RSZ sp2_sp3_7 C16 N02 C22 C23 0.000 10.0 6 -RSZ sp3_sp3_37 N02 C22 C24 C25 180.000 10.0 3 -RSZ sp3_sp3_28 N02 C22 C23 C26 180.000 10.0 3 -RSZ sp2_sp3_32 C11 C25 C24 C22 -90.000 10.0 6 -RSZ const_18 C13 C11 C25 C24 180.000 10.0 2 -RSZ const_62 C20 C21 C25 C24 180.000 10.0 2 -RSZ const_21 C25 C11 C13 C14 0.000 10.0 2 -RSZ const_sp2_sp2_5 N05 C06 C07 C08 0.000 5.0 2 -RSZ const_sp2_sp2_3 C07 C06 N05 C10 0.000 5.0 2 -RSZ const_33 C14 C20 C21 C25 0.000 10.0 2 -RSZ const_25 C11 C13 C14 C20 0.000 10.0 2 -RSZ const_29 C13 C14 C20 C21 0.000 10.0 2 -RSZ sp3_sp3_55 C22 C23 O42 HO42 180.000 10.0 3 -RSZ sp3_sp3_46 C22 C23 C26 C28 180.000 10.0 3 -RSZ sp2_sp3_38 N04 C28 C26 C23 120.000 10.0 6 -RSZ sp2_sp2_13 C26 C28 N04 C31 180.000 5.0 2 -RSZ sp2_sp3_19 C28 N04 C31 C32 0.000 10.0 6 -RSZ const_sp2_sp2_9 C06 C07 C08 C09 0.000 5.0 2 -RSZ sp2_sp3_43 N03 C32 C31 N04 0.000 10.0 6 -RSZ sp3_sp3_58 N04 C31 C33 C34 180.000 10.0 3 -RSZ sp2_sp2_9 C31 C32 N03 C37 180.000 5.0 2 -RSZ sp2_sp3_50 C27 C34 C33 C31 -90.000 10.0 6 -RSZ const_38 C29 C27 C34 C33 180.000 10.0 2 -RSZ const_67 C33 C34 C36 C35 180.000 10.0 2 -RSZ const_41 C34 C27 C29 C30 0.000 10.0 2 -RSZ const_53 C30 C35 C36 C34 0.000 10.0 2 -RSZ const_45 C27 C29 C30 C35 0.000 10.0 2 -RSZ const_49 C29 C30 C35 C36 0.000 10.0 2 -RSZ sp2_sp2_3 O40 C12 N01 C15 0.000 5.0 2 -RSZ sp2_sp3_14 C32 N03 C37 C38 120.000 10.0 6 -RSZ sp3_sp3_67 C39 C38 C37 N03 180.000 10.0 3 -RSZ other_tor_1 C37 C38 C39 H39 180.000 10.0 1 -RSZ const_13 C07 C08 C09 C10 0.000 10.0 2 -RSZ sp2_sp3_1 C12 N01 C15 C16 0.000 10.0 6 -RSZ sp2_sp3_25 N02 C16 C15 N01 0.000 10.0 6 -RSZ sp3_sp3_2 N01 C15 C17 C18 -60.000 10.0 3 +RSZ sp2_sp2_1 N05 C10 C12 N01 0.000 5.0 2 +RSZ const_0 C08 C09 C10 C12 180.000 0.0 1 +RSZ const_1 C12 C10 N05 C06 180.000 0.0 1 +RSZ sp2_sp2_2 C15 C16 N02 C22 180.000 5.0 2 +RSZ sp3_sp3_1 C15 C17 C18 H18 180.000 10.0 3 +RSZ sp3_sp3_2 C15 C17 C19 H19 60.000 10.0 3 +RSZ sp2_sp3_1 C16 N02 C22 C23 0.000 20.0 6 +RSZ sp3_sp3_3 N02 C22 C24 C25 180.000 10.0 3 +RSZ sp3_sp3_4 N02 C22 C23 C26 180.000 10.0 3 +RSZ sp2_sp3_2 C11 C25 C24 C22 -90.000 20.0 6 +RSZ const_2 C13 C11 C25 C24 180.000 0.0 1 +RSZ const_3 C20 C21 C25 C24 180.000 0.0 1 +RSZ const_4 C25 C11 C13 C14 0.000 0.0 1 +RSZ const_5 N05 C06 C07 C08 0.000 0.0 1 +RSZ const_6 C07 C06 N05 C10 0.000 0.0 1 +RSZ const_7 C14 C20 C21 C25 0.000 0.0 1 +RSZ const_8 C11 C13 C14 C20 0.000 0.0 1 +RSZ const_9 C13 C14 C20 C21 0.000 0.0 1 +RSZ sp3_sp3_5 C22 C23 O42 HO42 180.000 10.0 3 +RSZ sp3_sp3_6 C22 C23 C26 C28 180.000 10.0 3 +RSZ sp2_sp3_3 N04 C28 C26 C23 120.000 20.0 6 +RSZ sp2_sp2_3 C26 C28 N04 C31 180.000 5.0 2 +RSZ sp2_sp3_4 C28 N04 C31 C32 0.000 20.0 6 +RSZ const_10 C06 C07 C08 C09 0.000 0.0 1 +RSZ sp2_sp3_5 N03 C32 C31 N04 0.000 20.0 6 +RSZ sp3_sp3_7 N04 C31 C33 C34 180.000 10.0 3 +RSZ sp2_sp2_4 C31 C32 N03 C37 180.000 5.0 2 +RSZ sp2_sp3_6 C27 C34 C33 C31 -90.000 20.0 6 +RSZ const_11 C29 C27 C34 C33 180.000 0.0 1 +RSZ const_12 C33 C34 C36 C35 180.000 0.0 1 +RSZ const_13 C34 C27 C29 C30 0.000 0.0 1 +RSZ const_14 C30 C35 C36 C34 0.000 0.0 1 +RSZ const_15 C27 C29 C30 C35 0.000 0.0 1 +RSZ const_16 C29 C30 C35 C36 0.000 0.0 1 +RSZ sp2_sp2_5 O40 C12 N01 C15 0.000 5.0 2 +RSZ sp2_sp3_7 C32 N03 C37 C38 120.000 20.0 6 +RSZ const_17 C07 C08 C09 C10 0.000 0.0 1 +RSZ sp2_sp3_8 C12 N01 C15 C16 0.000 20.0 6 +RSZ sp2_sp3_9 N02 C16 C15 N01 0.000 20.0 6 +RSZ sp3_sp3_8 N01 C15 C17 C18 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -411,102 +500,131 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -RSZ chir_1 C15 N01 C16 C17 positive -RSZ chir_2 C17 C15 C18 C19 both -RSZ chir_3 C22 N02 C23 C24 positive -RSZ chir_4 C23 O42 C22 C26 positive -RSZ chir_5 C31 N04 C32 C33 negative +RSZ chir_1 C15 N01 C16 C17 positive +RSZ chir_2 C22 N02 C23 C24 positive +RSZ chir_3 C23 O42 C22 C26 positive +RSZ chir_4 C31 N04 C32 C33 negative +RSZ chir_5 C17 C15 C18 C19 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RSZ plan-1 C06 0.020 -RSZ plan-1 C07 0.020 -RSZ plan-1 C08 0.020 -RSZ plan-1 C09 0.020 -RSZ plan-1 C10 0.020 -RSZ plan-1 C12 0.020 -RSZ plan-1 H06 0.020 -RSZ plan-1 H07 0.020 -RSZ plan-1 H08 0.020 -RSZ plan-1 H09 0.020 -RSZ plan-1 N05 0.020 -RSZ plan-2 C11 0.020 -RSZ plan-2 C13 0.020 -RSZ plan-2 C14 0.020 -RSZ plan-2 C20 0.020 -RSZ plan-2 C21 0.020 -RSZ plan-2 C24 0.020 -RSZ plan-2 C25 0.020 -RSZ plan-2 H11 0.020 -RSZ plan-2 H13 0.020 -RSZ plan-2 H14 0.020 -RSZ plan-2 H20 0.020 -RSZ plan-2 H21 0.020 -RSZ plan-3 C27 0.020 -RSZ plan-3 C29 0.020 -RSZ plan-3 C30 0.020 -RSZ plan-3 C33 0.020 -RSZ plan-3 C34 0.020 -RSZ plan-3 C35 0.020 -RSZ plan-3 C36 0.020 -RSZ plan-3 H27 0.020 -RSZ plan-3 H29 0.020 -RSZ plan-3 H30 0.020 -RSZ plan-3 H35 0.020 -RSZ plan-3 H36 0.020 -RSZ plan-4 C10 0.020 -RSZ plan-4 C12 0.020 -RSZ plan-4 N01 0.020 -RSZ plan-4 O40 0.020 -RSZ plan-5 C12 0.020 -RSZ plan-5 C15 0.020 -RSZ plan-5 HN01 0.020 -RSZ plan-5 N01 0.020 -RSZ plan-6 C15 0.020 -RSZ plan-6 C16 0.020 -RSZ plan-6 N02 0.020 -RSZ plan-6 O41 0.020 -RSZ plan-7 C16 0.020 -RSZ plan-7 C22 0.020 -RSZ plan-7 HN02 0.020 -RSZ plan-7 N02 0.020 -RSZ plan-8 C26 0.020 -RSZ plan-8 C28 0.020 -RSZ plan-8 N04 0.020 -RSZ plan-8 O43 0.020 -RSZ plan-9 C28 0.020 -RSZ plan-9 C31 0.020 -RSZ plan-9 HN04 0.020 -RSZ plan-9 N04 0.020 -RSZ plan-10 C31 0.020 -RSZ plan-10 C32 0.020 -RSZ plan-10 N03 0.020 -RSZ plan-10 O44 0.020 -RSZ plan-11 C32 0.020 -RSZ plan-11 C37 0.020 -RSZ plan-11 HN03 0.020 -RSZ plan-11 N03 0.020 +RSZ plan-1 C06 0.020 +RSZ plan-1 C07 0.020 +RSZ plan-1 C08 0.020 +RSZ plan-1 C09 0.020 +RSZ plan-1 C10 0.020 +RSZ plan-1 C12 0.020 +RSZ plan-1 H06 0.020 +RSZ plan-1 H07 0.020 +RSZ plan-1 H08 0.020 +RSZ plan-1 H09 0.020 +RSZ plan-1 N05 0.020 +RSZ plan-2 C11 0.020 +RSZ plan-2 C13 0.020 +RSZ plan-2 C14 0.020 +RSZ plan-2 C20 0.020 +RSZ plan-2 C21 0.020 +RSZ plan-2 C24 0.020 +RSZ plan-2 C25 0.020 +RSZ plan-2 H11 0.020 +RSZ plan-2 H13 0.020 +RSZ plan-2 H14 0.020 +RSZ plan-2 H20 0.020 +RSZ plan-2 H21 0.020 +RSZ plan-3 C27 0.020 +RSZ plan-3 C29 0.020 +RSZ plan-3 C30 0.020 +RSZ plan-3 C33 0.020 +RSZ plan-3 C34 0.020 +RSZ plan-3 C35 0.020 +RSZ plan-3 C36 0.020 +RSZ plan-3 H27 0.020 +RSZ plan-3 H29 0.020 +RSZ plan-3 H30 0.020 +RSZ plan-3 H35 0.020 +RSZ plan-3 H36 0.020 +RSZ plan-4 C10 0.020 +RSZ plan-4 C12 0.020 +RSZ plan-4 N01 0.020 +RSZ plan-4 O40 0.020 +RSZ plan-5 C12 0.020 +RSZ plan-5 C15 0.020 +RSZ plan-5 HN01 0.020 +RSZ plan-5 N01 0.020 +RSZ plan-6 C15 0.020 +RSZ plan-6 C16 0.020 +RSZ plan-6 N02 0.020 +RSZ plan-6 O41 0.020 +RSZ plan-7 C16 0.020 +RSZ plan-7 C22 0.020 +RSZ plan-7 HN02 0.020 +RSZ plan-7 N02 0.020 +RSZ plan-8 C26 0.020 +RSZ plan-8 C28 0.020 +RSZ plan-8 N04 0.020 +RSZ plan-8 O43 0.020 +RSZ plan-9 C28 0.020 +RSZ plan-9 C31 0.020 +RSZ plan-9 HN04 0.020 +RSZ plan-9 N04 0.020 +RSZ plan-10 C31 0.020 +RSZ plan-10 C32 0.020 +RSZ plan-10 N03 0.020 +RSZ plan-10 O44 0.020 +RSZ plan-11 C32 0.020 +RSZ plan-11 C37 0.020 +RSZ plan-11 HN03 0.020 +RSZ plan-11 N03 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RSZ ring-1 C10 YES +RSZ ring-1 C06 YES +RSZ ring-1 C07 YES +RSZ ring-1 C08 YES +RSZ ring-1 C09 YES +RSZ ring-1 N05 YES +RSZ ring-2 C25 YES +RSZ ring-2 C11 YES +RSZ ring-2 C21 YES +RSZ ring-2 C13 YES +RSZ ring-2 C20 YES +RSZ ring-2 C14 YES +RSZ ring-3 C34 YES +RSZ ring-3 C27 YES +RSZ ring-3 C36 YES +RSZ ring-3 C29 YES +RSZ ring-3 C35 YES +RSZ ring-3 C30 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -RSZ SMILES ACDLabs 12.01 O=C(NC(C(=O)NC(Cc1ccccc1)C(O)CC(=O)NC(C(=O)NCC#C)Cc2ccccc2)C(C)C)c3ncccc3 -RSZ SMILES_CANONICAL CACTVS 3.370 CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CC(=O)N[C@H](Cc3ccccc3)C(=O)NCC#C -RSZ SMILES CACTVS 3.370 CC(C)[CH](NC(=O)c1ccccn1)C(=O)N[CH](Cc2ccccc2)[CH](O)CC(=O)N[CH](Cc3ccccc3)C(=O)NCC#C -RSZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CC(=O)N[C@H](Cc2ccccc2)C(=O)NCC#C)O)NC(=O)c3ccccn3 -RSZ SMILES "OpenEye OEToolkits" 1.7.2 CC(C)C(C(=O)NC(Cc1ccccc1)C(CC(=O)NC(Cc2ccccc2)C(=O)NCC#C)O)NC(=O)c3ccccn3 -RSZ InChI InChI 1.03 InChI=1S/C34H39N5O5/c1-4-18-36-32(42)28(21-25-15-9-6-10-16-25)37-30(41)22-29(40)27(20-24-13-7-5-8-14-24)38-34(44)31(23(2)3)39-33(43)26-17-11-12-19-35-26/h1,5-17,19,23,27-29,31,40H,18,20-22H2,2-3H3,(H,36,42)(H,37,41)(H,38,44)(H,39,43)/t27-,28+,29-,31-/m0/s1 -RSZ InChIKey InChI 1.03 RAZZBARIWRCYLK-MOWYSQRCSA-N +RSZ SMILES ACDLabs 12.01 "O=C(NC(C(=O)NC(Cc1ccccc1)C(O)CC(=O)NC(C(=O)NCC#C)Cc2ccccc2)C(C)C)c3ncccc3" +RSZ SMILES_CANONICAL CACTVS 3.370 "CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CC(=O)N[C@H](Cc3ccccc3)C(=O)NCC#C" +RSZ SMILES CACTVS 3.370 "CC(C)[CH](NC(=O)c1ccccn1)C(=O)N[CH](Cc2ccccc2)[CH](O)CC(=O)N[CH](Cc3ccccc3)C(=O)NCC#C" +RSZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CC(=O)N[C@H](Cc2ccccc2)C(=O)NCC#C)O)NC(=O)c3ccccn3" +RSZ SMILES "OpenEye OEToolkits" 1.7.2 "CC(C)C(C(=O)NC(Cc1ccccc1)C(CC(=O)NC(Cc2ccccc2)C(=O)NCC#C)O)NC(=O)c3ccccn3" +RSZ InChI InChI 1.03 +;InChI=1S/C34H39N5O5/c1-4-18-36-32(42)28(21-25-15-9-6-10-16-25)37-30(41)22-29(40)27(20-24-13-7-5-8-14-24)38-34(44)31(23(2)3)39-33(43)26-17-11-12-19-35-26/h1,5-17,19,23,27-29,31,40H,18,20-22H2,2-3H3,(H,36,42)(H,37,41)(H,38,44)(H,39,43)/t27-,28+,29-,31-/m0/s1 +; +RSZ InChIKey InChI 1.03 RAZZBARIWRCYLK-MOWYSQRCSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RSZ acedrg 243 "dictionary generator" -RSZ acedrg_database 11 "data source" -RSZ rdkit 2017.03.2 "Chemoinformatics tool" -RSZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RSZ acedrg 326 "dictionary generator" +RSZ acedrg_database 12 "data source" +RSZ rdkit 2023.03.3 "Chemoinformatics tool" +RSZ servalcat 0.4.120 'optimization tool' diff --git a/r/RTH.cif b/r/RTH.cif index f06ccffa9..4b5136b62 100644 --- a/r/RTH.cif +++ b/r/RTH.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,117 +7,167 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RTH RTH 6-[2-(3,3-dimethylbut-1-yn-1-yl)phenyl]quinolin-2-amine NON-POLYMER 43 23 . -# +RTH RTH "6-[2-(3,3-dimethylbut-1-yn-1-yl)phenyl]quinolin-2-amine" NON-POLYMER 43 23 . + data_comp_RTH -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RTH C4 C CR16 0 69.230 49.144 10.019 -RTH C5 C CR66 0 68.406 49.019 8.881 -RTH C6 C CR66 0 68.039 50.184 8.154 -RTH C8 C CR6 0 66.790 48.927 6.642 -RTH C10 C CR16 0 67.917 47.773 8.427 -RTH C13 C CR16 0 72.628 50.045 12.908 -RTH C15 C CR16 0 70.956 51.472 13.859 -RTH C20 C CT 0 72.888 47.464 8.627 -RTH C21 C CH3 0 72.273 48.109 7.381 -RTH C22 C CH3 0 72.230 46.105 8.891 -RTH C23 C CH3 0 74.405 47.311 8.449 -RTH C19 C CSP 0 72.620 48.343 9.780 -RTH C18 C CSP 0 72.318 49.054 10.687 -RTH C12 C CR6 0 71.842 49.884 11.758 -RTH C14 C CR16 0 72.179 50.840 13.950 -RTH C16 C CR16 0 70.173 51.314 12.723 -RTH C11 C CR6 0 70.587 50.517 11.653 -RTH C1 C CR6 0 69.708 50.380 10.439 -RTH C9 C CR16 0 67.124 47.717 7.331 -RTH N17 N NH2 0 65.997 48.879 5.543 -RTH N7 N NRD6 0 67.229 50.120 7.035 -RTH C3 C CR16 0 68.516 51.441 8.588 -RTH C2 C CR16 0 69.316 51.531 9.690 -RTH H4 H H 0 69.474 48.374 10.492 -RTH H10 H H 0 68.141 46.984 8.886 -RTH H13 H H 0 73.463 49.615 12.973 -RTH H15 H H 0 70.651 52.013 14.568 -RTH H21 H H 0 71.393 48.465 7.596 -RTH H21A H H 0 72.188 47.446 6.675 -RTH H21B H H 0 72.846 48.833 7.073 -RTH H22 H H 0 71.333 46.239 9.245 -RTH H22A H H 0 72.757 45.603 9.537 -RTH H22B H H 0 72.175 45.600 8.060 -RTH H23 H H 0 74.865 48.051 8.883 -RTH H23A H H 0 74.626 47.312 7.501 -RTH H23B H H 0 74.706 46.474 8.844 -RTH H14 H H 0 72.711 50.949 14.722 -RTH H16 H H 0 69.333 51.753 12.671 -RTH H9 H H 0 66.789 46.897 7.014 -RTH HN17 H H 0 65.780 48.104 5.194 -RTH HN1A H H 0 65.702 49.622 5.181 -RTH H3 H H 0 68.280 52.212 8.117 -RTH H2 H H 0 69.623 52.385 9.960 +RTH C4 C4 C CR16 0 69.247 49.121 9.895 +RTH C5 C5 C CR66 0 68.321 49.003 8.843 +RTH C6 C6 C CR66 0 67.667 50.150 8.363 +RTH C8 C8 C CR6 0 66.500 48.908 6.783 +RTH C10 C10 C CR16 0 68.025 47.764 8.236 +RTH C13 C13 C CR16 0 72.599 49.963 12.793 +RTH C15 C15 C CR16 0 70.988 51.364 13.840 +RTH C20 C20 C CT 0 73.255 47.475 8.632 +RTH C21 C21 C CH3 0 72.738 48.047 7.292 +RTH C22 C22 C CH3 0 72.779 46.019 8.838 +RTH C23 C23 C CH3 0 74.803 47.553 8.692 +RTH C19 C19 C CSP 0 72.716 48.300 9.727 +RTH C18 C18 C CSP 0 72.277 48.972 10.621 +RTH C12 C12 C CR6 0 71.754 49.777 11.692 +RTH C14 C14 C CR16 0 72.208 50.741 13.860 +RTH C16 C16 C CR16 0 70.143 51.212 12.752 +RTH C11 C11 C CR6 0 70.511 50.471 11.625 +RTH C1 C1 C CR6 0 69.503 50.332 10.524 +RTH C9 C9 C CR16 0 67.134 47.705 7.226 +RTH N17 N17 N NH2 0 65.600 48.856 5.767 +RTH N7 N7 N N20 0 66.757 50.091 7.328 +RTH C3 C3 C CR16 0 67.953 51.393 8.960 +RTH C2 C2 C CR16 0 68.851 51.478 9.983 +RTH H4 H4 H H 0 69.660 48.344 10.219 +RTH H10 H10 H H 0 68.450 46.978 8.535 +RTH H13 H13 H H 0 73.440 49.536 12.811 +RTH H15 H15 H H 0 70.720 51.897 14.571 +RTH H21 H21 H H 0 71.765 48.024 7.279 +RTH H21A H21A H H 0 73.081 47.518 6.549 +RTH H21B H21B H H 0 73.033 48.970 7.192 +RTH H22 H22 H H 0 73.101 45.686 9.695 +RTH H22A H22A H H 0 73.121 45.452 8.123 +RTH H22B H22B H H 0 71.805 45.989 8.833 +RTH H23 H23 H H 0 75.089 48.479 8.599 +RTH H23A H23A H H 0 75.192 47.022 7.973 +RTH H23B H23B H H 0 75.116 47.210 9.549 +RTH H14 H14 H H 0 72.781 50.844 14.604 +RTH H16 H16 H H 0 69.305 51.654 12.760 +RTH H9 H9 H H 0 66.925 46.887 6.813 +RTH HN17 HN17 H H 0 65.211 49.591 5.492 +RTH HN1A HN1A H H 0 65.403 48.093 5.382 +RTH H3 H3 H H 0 67.522 52.172 8.648 +RTH H2 H2 H H 0 69.016 52.326 10.364 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RTH C4 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(H){1|N<2>,2|H<1>,4|C<3>} +RTH C5 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|H<1>,3|C<3>} +RTH C6 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|N<3>,2|C<3>,3|H<1>} +RTH C8 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(NHH){1|H<1>,2|C<3>} +RTH C10 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +RTH C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RTH C15 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +RTH C20 C(CH3)3(CC) +RTH C21 C(CC3)(H)3 +RTH C22 C(CC3)(H)3 +RTH C23 C(CC3)(H)3 +RTH C19 C(CC[6a])(CC3) +RTH C18 C(C[6a]C[6a]2)(CC) +RTH C12 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CC){2|H<1>,3|C<3>} +RTH C14 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +RTH C16 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +RTH C11 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){3|C<3>,4|H<1>} +RTH C1 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,2|H<1>,4|C<3>} +RTH C9 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]N)(H){2|C<3>} +RTH N17 N(C[6a]C[6a]N[6a])(H)2 +RTH N7 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N){2|H<1>,3|C<3>} +RTH C3 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){4|C<3>} +RTH C2 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(H){1|H<1>,1|N<2>,3|C<3>} +RTH H4 H(C[6a]C[6a,6a]C[6a]) +RTH H10 H(C[6a]C[6a,6a]C[6a]) +RTH H13 H(C[6a]C[6a]2) +RTH H15 H(C[6a]C[6a]2) +RTH H21 H(CCHH) +RTH H21A H(CCHH) +RTH H21B H(CCHH) +RTH H22 H(CCHH) +RTH H22A H(CCHH) +RTH H22B H(CCHH) +RTH H23 H(CCHH) +RTH H23A H(CCHH) +RTH H23B H(CCHH) +RTH H14 H(C[6a]C[6a]2) +RTH H16 H(C[6a]C[6a]2) +RTH H9 H(C[6a]C[6a]2) +RTH HN17 H(NC[6a]H) +RTH HN1A H(NC[6a]H) +RTH H3 H(C[6a]C[6a,6a]C[6a]) +RTH H2 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RTH C4 C5 DOUBLE y 1.406 0.0114 1.406 0.0114 -RTH C4 C1 SINGLE y 1.374 0.0188 1.374 0.0188 -RTH C5 C6 SINGLE y 1.416 0.0100 1.416 0.0100 -RTH C5 C10 SINGLE y 1.412 0.0100 1.412 0.0100 -RTH C6 N7 SINGLE y 1.378 0.0123 1.378 0.0123 -RTH C6 C3 DOUBLE y 1.410 0.0100 1.410 0.0100 -RTH C8 N17 SINGLE n 1.351 0.0187 1.351 0.0187 -RTH C8 N7 DOUBLE y 1.325 0.0100 1.325 0.0100 -RTH C8 C9 SINGLE y 1.427 0.0100 1.427 0.0100 -RTH C10 C9 DOUBLE y 1.348 0.0118 1.348 0.0118 -RTH C13 C12 DOUBLE y 1.399 0.0100 1.399 0.0100 -RTH C13 C14 SINGLE y 1.382 0.0100 1.382 0.0100 -RTH C15 C16 SINGLE y 1.386 0.0100 1.386 0.0100 -RTH C15 C14 DOUBLE y 1.376 0.0124 1.376 0.0124 -RTH C20 C21 SINGLE n 1.528 0.0120 1.528 0.0120 -RTH C20 C22 SINGLE n 1.528 0.0120 1.528 0.0120 -RTH C20 C23 SINGLE n 1.528 0.0120 1.528 0.0120 -RTH C20 C19 SINGLE n 1.470 0.0164 1.470 0.0164 -RTH C19 C18 TRIPLE n 1.192 0.0100 1.192 0.0100 -RTH C18 C12 SINGLE n 1.435 0.0100 1.435 0.0100 -RTH C12 C11 SINGLE y 1.400 0.0105 1.400 0.0105 -RTH C16 C11 DOUBLE y 1.393 0.0100 1.393 0.0100 -RTH C11 C1 SINGLE n 1.498 0.0149 1.498 0.0149 -RTH C1 C2 DOUBLE y 1.422 0.0125 1.422 0.0125 -RTH C3 C2 SINGLE y 1.361 0.0100 1.361 0.0100 -RTH C4 H4 SINGLE n 1.082 0.0130 0.936 0.0100 -RTH C10 H10 SINGLE n 1.082 0.0130 0.940 0.0117 -RTH C13 H13 SINGLE n 1.082 0.0130 0.941 0.0168 -RTH C15 H15 SINGLE n 1.082 0.0130 0.943 0.0180 -RTH C21 H21 SINGLE n 1.089 0.0100 0.973 0.0146 -RTH C21 H21A SINGLE n 1.089 0.0100 0.973 0.0146 -RTH C21 H21B SINGLE n 1.089 0.0100 0.973 0.0146 -RTH C22 H22 SINGLE n 1.089 0.0100 0.973 0.0146 -RTH C22 H22A SINGLE n 1.089 0.0100 0.973 0.0146 -RTH C22 H22B SINGLE n 1.089 0.0100 0.973 0.0146 -RTH C23 H23 SINGLE n 1.089 0.0100 0.973 0.0146 -RTH C23 H23A SINGLE n 1.089 0.0100 0.973 0.0146 -RTH C23 H23B SINGLE n 1.089 0.0100 0.973 0.0146 -RTH C14 H14 SINGLE n 1.082 0.0130 0.944 0.0150 -RTH C16 H16 SINGLE n 1.082 0.0130 0.949 0.0126 -RTH C9 H9 SINGLE n 1.082 0.0130 0.941 0.0161 -RTH N17 HN17 SINGLE n 1.016 0.0100 0.877 0.0200 -RTH N17 HN1A SINGLE n 1.016 0.0100 0.877 0.0200 -RTH C3 H3 SINGLE n 1.082 0.0130 0.934 0.0200 -RTH C2 H2 SINGLE n 1.082 0.0130 0.947 0.0200 +RTH C4 C5 DOUBLE y 1.407 0.0100 1.407 0.0100 +RTH C4 C1 SINGLE y 1.377 0.0164 1.377 0.0164 +RTH C5 C6 SINGLE y 1.407 0.0100 1.407 0.0100 +RTH C5 C10 SINGLE y 1.412 0.0100 1.412 0.0100 +RTH C6 N7 SINGLE y 1.380 0.0100 1.380 0.0100 +RTH C6 C3 DOUBLE y 1.410 0.0100 1.410 0.0100 +RTH C8 N17 SINGLE n 1.355 0.0110 1.355 0.0110 +RTH C8 N7 DOUBLE y 1.326 0.0100 1.326 0.0100 +RTH C8 C9 SINGLE y 1.428 0.0100 1.428 0.0100 +RTH C10 C9 DOUBLE y 1.348 0.0100 1.348 0.0100 +RTH C13 C12 DOUBLE y 1.400 0.0100 1.400 0.0100 +RTH C13 C14 SINGLE y 1.379 0.0105 1.379 0.0105 +RTH C15 C16 SINGLE y 1.386 0.0100 1.386 0.0100 +RTH C15 C14 DOUBLE y 1.376 0.0151 1.376 0.0151 +RTH C20 C21 SINGLE n 1.525 0.0200 1.525 0.0200 +RTH C20 C22 SINGLE n 1.525 0.0200 1.525 0.0200 +RTH C20 C23 SINGLE n 1.525 0.0200 1.525 0.0200 +RTH C20 C19 SINGLE n 1.474 0.0100 1.474 0.0100 +RTH C19 C18 TRIPLE n 1.202 0.0100 1.202 0.0100 +RTH C18 C12 SINGLE n 1.437 0.0100 1.437 0.0100 +RTH C12 C11 SINGLE y 1.418 0.0100 1.418 0.0100 +RTH C16 C11 DOUBLE y 1.392 0.0100 1.392 0.0100 +RTH C11 C1 SINGLE n 1.488 0.0100 1.488 0.0100 +RTH C1 C2 DOUBLE y 1.417 0.0123 1.417 0.0123 +RTH C3 C2 SINGLE y 1.364 0.0116 1.364 0.0116 +RTH C4 H4 SINGLE n 1.085 0.0150 0.938 0.0100 +RTH C10 H10 SINGLE n 1.085 0.0150 0.942 0.0160 +RTH C13 H13 SINGLE n 1.085 0.0150 0.943 0.0163 +RTH C15 H15 SINGLE n 1.085 0.0150 0.943 0.0175 +RTH C21 H21 SINGLE n 1.092 0.0100 0.973 0.0153 +RTH C21 H21A SINGLE n 1.092 0.0100 0.973 0.0153 +RTH C21 H21B SINGLE n 1.092 0.0100 0.973 0.0153 +RTH C22 H22 SINGLE n 1.092 0.0100 0.973 0.0153 +RTH C22 H22A SINGLE n 1.092 0.0100 0.973 0.0153 +RTH C22 H22B SINGLE n 1.092 0.0100 0.973 0.0153 +RTH C23 H23 SINGLE n 1.092 0.0100 0.973 0.0153 +RTH C23 H23A SINGLE n 1.092 0.0100 0.973 0.0153 +RTH C23 H23B SINGLE n 1.092 0.0100 0.973 0.0153 +RTH C14 H14 SINGLE n 1.085 0.0150 0.945 0.0183 +RTH C16 H16 SINGLE n 1.085 0.0150 0.948 0.0146 +RTH C9 H9 SINGLE n 1.085 0.0150 0.940 0.0200 +RTH N17 HN17 SINGLE n 1.013 0.0120 0.875 0.0200 +RTH N17 HN1A SINGLE n 1.013 0.0120 0.875 0.0200 +RTH C3 H3 SINGLE n 1.085 0.0150 0.943 0.0165 +RTH C2 H2 SINGLE n 1.085 0.0150 0.944 0.0173 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -126,81 +175,82 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RTH C5 C4 C1 121.492 1.50 -RTH C5 C4 H4 119.191 1.50 -RTH C1 C4 H4 119.317 1.50 -RTH C4 C5 C6 119.175 1.50 -RTH C4 C5 C10 122.130 1.50 -RTH C6 C5 C10 118.695 1.50 -RTH C5 C6 N7 122.197 1.50 -RTH C5 C6 C3 119.032 1.50 -RTH N7 C6 C3 118.771 1.50 -RTH N17 C8 N7 117.664 1.50 -RTH N17 C8 C9 120.023 1.50 -RTH N7 C8 C9 122.313 1.50 -RTH C5 C10 C9 120.068 1.50 -RTH C5 C10 H10 119.942 1.50 -RTH C9 C10 H10 119.989 1.50 -RTH C12 C13 C14 119.844 1.50 -RTH C12 C13 H13 120.188 1.50 -RTH C14 C13 H13 119.968 1.50 -RTH C16 C15 C14 120.111 1.50 -RTH C16 C15 H15 119.894 1.50 -RTH C14 C15 H15 119.998 1.50 -RTH C21 C20 C22 109.560 1.50 -RTH C21 C20 C23 109.560 1.50 -RTH C21 C20 C19 108.357 1.50 -RTH C22 C20 C23 109.560 1.50 -RTH C22 C20 C19 108.357 1.50 -RTH C23 C20 C19 108.357 1.50 -RTH C20 C21 H21 109.544 1.50 -RTH C20 C21 H21A 109.544 1.50 -RTH C20 C21 H21B 109.544 1.50 -RTH H21 C21 H21A 109.377 1.50 -RTH H21 C21 H21B 109.377 1.50 -RTH H21A C21 H21B 109.377 1.50 -RTH C20 C22 H22 109.544 1.50 -RTH C20 C22 H22A 109.544 1.50 -RTH C20 C22 H22B 109.544 1.50 -RTH H22 C22 H22A 109.377 1.50 -RTH H22 C22 H22B 109.377 1.50 -RTH H22A C22 H22B 109.377 1.50 -RTH C20 C23 H23 109.544 1.50 -RTH C20 C23 H23A 109.544 1.50 -RTH C20 C23 H23B 109.544 1.50 -RTH H23 C23 H23A 109.377 1.50 -RTH H23 C23 H23B 109.377 1.50 -RTH H23A C23 H23B 109.377 1.50 -RTH C20 C19 C18 180.000 3.00 -RTH C19 C18 C12 177.148 2.11 -RTH C13 C12 C18 120.260 1.50 -RTH C13 C12 C11 120.747 1.50 -RTH C18 C12 C11 118.993 1.50 -RTH C13 C14 C15 120.061 1.50 -RTH C13 C14 H14 119.924 1.50 -RTH C15 C14 H14 120.015 1.50 -RTH C15 C16 C11 121.351 1.50 -RTH C15 C16 H16 119.511 1.50 -RTH C11 C16 H16 119.138 1.50 -RTH C12 C11 C16 117.882 1.50 -RTH C12 C11 C1 121.236 1.64 -RTH C16 C11 C1 120.882 1.52 -RTH C4 C1 C11 121.121 1.63 -RTH C4 C1 C2 117.818 1.50 -RTH C11 C1 C2 121.061 1.52 -RTH C8 C9 C10 119.143 1.50 -RTH C8 C9 H9 119.600 2.17 -RTH C10 C9 H9 121.257 1.50 -RTH C8 N17 HN17 119.897 1.50 -RTH C8 N17 HN1A 119.897 1.50 -RTH HN17 N17 HN1A 120.205 1.85 -RTH C6 N7 C8 117.585 1.50 -RTH C6 C3 C2 120.359 1.50 -RTH C6 C3 H3 119.605 1.50 -RTH C2 C3 H3 120.045 1.50 -RTH C1 C2 C3 122.116 1.50 -RTH C1 C2 H2 119.247 1.50 -RTH C3 C2 H2 118.638 1.50 +RTH C5 C4 C1 121.621 1.50 +RTH C5 C4 H4 119.226 1.50 +RTH C1 C4 H4 119.153 1.50 +RTH C4 C5 C6 119.296 1.50 +RTH C4 C5 C10 122.009 1.50 +RTH C6 C5 C10 118.695 1.50 +RTH C5 C6 N7 121.924 1.50 +RTH C5 C6 C3 119.082 1.50 +RTH N7 C6 C3 118.993 1.50 +RTH N17 C8 N7 118.120 1.50 +RTH N17 C8 C9 119.449 1.50 +RTH N7 C8 C9 122.431 1.50 +RTH C5 C10 C9 120.114 1.50 +RTH C5 C10 H10 120.018 1.50 +RTH C9 C10 H10 119.869 1.50 +RTH C12 C13 C14 120.567 1.50 +RTH C12 C13 H13 119.683 1.50 +RTH C14 C13 H13 119.749 1.50 +RTH C16 C15 C14 120.127 1.50 +RTH C16 C15 H15 119.877 1.50 +RTH C14 C15 H15 120.000 1.50 +RTH C21 C20 C22 109.573 2.50 +RTH C21 C20 C23 109.573 2.50 +RTH C21 C20 C19 109.257 1.50 +RTH C22 C20 C23 109.573 2.50 +RTH C22 C20 C19 109.257 1.50 +RTH C23 C20 C19 109.257 1.50 +RTH C20 C21 H21 109.535 1.50 +RTH C20 C21 H21A 109.535 1.50 +RTH C20 C21 H21B 109.535 1.50 +RTH H21 C21 H21A 109.371 1.86 +RTH H21 C21 H21B 109.371 1.86 +RTH H21A C21 H21B 109.371 1.86 +RTH C20 C22 H22 109.535 1.50 +RTH C20 C22 H22A 109.535 1.50 +RTH C20 C22 H22B 109.535 1.50 +RTH H22 C22 H22A 109.371 1.86 +RTH H22 C22 H22B 109.371 1.86 +RTH H22A C22 H22B 109.371 1.86 +RTH C20 C23 H23 109.535 1.50 +RTH C20 C23 H23A 109.535 1.50 +RTH C20 C23 H23B 109.535 1.50 +RTH H23 C23 H23A 109.371 1.86 +RTH H23 C23 H23B 109.371 1.86 +RTH H23A C23 H23B 109.371 1.86 +RTH C20 C19 C18 180.000 3.00 +RTH C19 C18 C12 180.000 3.00 +RTH C13 C12 C18 119.526 2.16 +RTH C13 C12 C11 119.663 1.50 +RTH C18 C12 C11 120.811 2.16 +RTH C13 C14 C15 120.101 1.50 +RTH C13 C14 H14 119.890 1.50 +RTH C15 C14 H14 120.000 1.50 +RTH C15 C16 C11 121.278 1.50 +RTH C15 C16 H16 119.533 1.50 +RTH C11 C16 H16 119.189 1.50 +RTH C12 C11 C16 118.268 1.50 +RTH C12 C11 C1 121.085 3.00 +RTH C16 C11 C1 120.646 2.79 +RTH C4 C1 C11 121.028 3.00 +RTH C4 C1 C2 117.735 1.50 +RTH C11 C1 C2 121.237 2.79 +RTH C8 C9 C10 119.061 1.50 +RTH C8 C9 H9 119.932 2.47 +RTH C10 C9 H9 121.007 1.71 +RTH C8 N17 HN17 119.708 3.00 +RTH C8 N17 HN1A 119.708 3.00 +RTH HN17 N17 HN1A 120.585 3.00 +RTH C6 N7 C8 117.774 2.05 +RTH C6 C3 C2 120.443 1.50 +RTH C6 C3 H3 119.746 1.50 +RTH C2 C3 H3 119.811 1.50 +RTH C1 C2 C3 121.820 1.50 +RTH C1 C2 H2 119.299 1.50 +RTH C3 C2 H2 118.884 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -211,30 +261,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RTH const_37 C1 C4 C5 C6 0.000 10.0 2 -RTH const_55 C11 C1 C4 C5 180.000 10.0 2 -RTH other_tor_1 C12 C18 C19 C20 180.000 10.0 1 -RTH other_tor_2 C19 C18 C12 C13 90.000 10.0 1 -RTH const_22 C16 C11 C12 C18 180.000 10.0 2 -RTH const_25 C12 C11 C16 C15 0.000 10.0 2 -RTH sp2_sp2_5 C4 C1 C11 C12 180.000 5.0 2 -RTH const_49 C4 C1 C2 C3 0.000 10.0 2 -RTH const_sp2_sp2_2 C4 C5 C6 N7 180.000 5.0 2 -RTH const_58 C9 C10 C5 C4 180.000 10.0 2 -RTH const_45 C1 C2 C3 C6 0.000 10.0 2 -RTH const_sp2_sp2_5 C5 C6 N7 C8 0.000 5.0 2 -RTH const_41 C2 C3 C6 C5 0.000 10.0 2 -RTH const_11 N17 C8 C9 C10 180.000 10.0 2 -RTH sp2_sp2_3 N7 C8 N17 HN17 0.000 5.0 2 -RTH const_sp2_sp2_8 N17 C8 N7 C6 180.000 5.0 2 -RTH const_13 C5 C10 C9 C8 0.000 10.0 2 -RTH const_19 C18 C12 C13 C14 180.000 10.0 2 -RTH const_61 C12 C13 C14 C15 0.000 10.0 2 -RTH const_33 C13 C14 C15 C16 0.000 10.0 2 -RTH const_29 C14 C15 C16 C11 0.000 10.0 2 -RTH sp3_sp3_22 C21 C20 C23 H23 60.000 10.0 3 -RTH sp3_sp3_4 C22 C20 C21 H21 60.000 10.0 3 -RTH sp3_sp3_10 C21 C20 C22 H22 180.000 10.0 3 +RTH const_0 C1 C4 C5 C6 0.000 0.0 1 +RTH const_1 C11 C1 C4 C5 180.000 0.0 1 +RTH const_2 C16 C11 C12 C18 180.000 0.0 1 +RTH const_3 C12 C11 C16 C15 0.000 0.0 1 +RTH sp2_sp2_1 C4 C1 C11 C12 180.000 5.0 2 +RTH const_4 C4 C1 C2 C3 0.000 0.0 1 +RTH const_5 C4 C5 C6 N7 180.000 0.0 1 +RTH const_6 C9 C10 C5 C4 180.000 0.0 1 +RTH const_7 C1 C2 C3 C6 0.000 0.0 1 +RTH const_8 C5 C6 N7 C8 0.000 0.0 1 +RTH const_9 C2 C3 C6 C5 0.000 0.0 1 +RTH const_10 N17 C8 C9 C10 180.000 0.0 1 +RTH sp2_sp2_2 N7 C8 N17 HN17 0.000 5.0 2 +RTH const_11 N17 C8 N7 C6 180.000 0.0 1 +RTH const_12 C5 C10 C9 C8 0.000 0.0 1 +RTH const_13 C18 C12 C13 C14 180.000 0.0 1 +RTH const_14 C12 C13 C14 C15 0.000 0.0 1 +RTH const_15 C13 C14 C15 C16 0.000 0.0 1 +RTH const_16 C14 C15 C16 C11 0.000 0.0 1 +RTH sp3_sp3_1 C21 C20 C23 H23 60.000 10.0 3 +RTH sp3_sp3_2 C22 C20 C21 H21 60.000 10.0 3 +RTH sp3_sp3_3 C21 C20 C22 H22 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -243,64 +292,97 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -RTH chir_1 C20 C19 C21 C22 both +RTH chir_1 C20 C19 C21 C22 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RTH plan-1 C1 0.020 -RTH plan-1 C10 0.020 -RTH plan-1 C11 0.020 -RTH plan-1 C2 0.020 -RTH plan-1 C3 0.020 -RTH plan-1 C4 0.020 -RTH plan-1 C5 0.020 -RTH plan-1 C6 0.020 -RTH plan-1 C8 0.020 -RTH plan-1 C9 0.020 -RTH plan-1 H10 0.020 -RTH plan-1 H2 0.020 -RTH plan-1 H3 0.020 -RTH plan-1 H4 0.020 -RTH plan-1 H9 0.020 -RTH plan-1 N17 0.020 -RTH plan-1 N7 0.020 -RTH plan-2 C1 0.020 -RTH plan-2 C11 0.020 -RTH plan-2 C12 0.020 -RTH plan-2 C13 0.020 -RTH plan-2 C14 0.020 -RTH plan-2 C15 0.020 -RTH plan-2 C16 0.020 -RTH plan-2 C18 0.020 -RTH plan-2 H13 0.020 -RTH plan-2 H14 0.020 -RTH plan-2 H15 0.020 -RTH plan-2 H16 0.020 -RTH plan-3 C8 0.020 -RTH plan-3 HN17 0.020 -RTH plan-3 HN1A 0.020 -RTH plan-3 N17 0.020 +RTH plan-1 C1 0.020 +RTH plan-1 C10 0.020 +RTH plan-1 C11 0.020 +RTH plan-1 C2 0.020 +RTH plan-1 C3 0.020 +RTH plan-1 C4 0.020 +RTH plan-1 C5 0.020 +RTH plan-1 C6 0.020 +RTH plan-1 H2 0.020 +RTH plan-1 H3 0.020 +RTH plan-1 H4 0.020 +RTH plan-1 N7 0.020 +RTH plan-2 C1 0.020 +RTH plan-2 C11 0.020 +RTH plan-2 C12 0.020 +RTH plan-2 C13 0.020 +RTH plan-2 C14 0.020 +RTH plan-2 C15 0.020 +RTH plan-2 C16 0.020 +RTH plan-2 C18 0.020 +RTH plan-2 H13 0.020 +RTH plan-2 H14 0.020 +RTH plan-2 H15 0.020 +RTH plan-2 H16 0.020 +RTH plan-3 C10 0.020 +RTH plan-3 C3 0.020 +RTH plan-3 C4 0.020 +RTH plan-3 C5 0.020 +RTH plan-3 C6 0.020 +RTH plan-3 C8 0.020 +RTH plan-3 C9 0.020 +RTH plan-3 H10 0.020 +RTH plan-3 H9 0.020 +RTH plan-3 N17 0.020 +RTH plan-3 N7 0.020 +RTH plan-4 C8 0.020 +RTH plan-4 HN17 0.020 +RTH plan-4 HN1A 0.020 +RTH plan-4 N17 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RTH ring-1 C4 YES +RTH ring-1 C5 YES +RTH ring-1 C6 YES +RTH ring-1 C1 YES +RTH ring-1 C3 YES +RTH ring-1 C2 YES +RTH ring-2 C13 YES +RTH ring-2 C15 YES +RTH ring-2 C12 YES +RTH ring-2 C14 YES +RTH ring-2 C16 YES +RTH ring-2 C11 YES +RTH ring-3 C5 YES +RTH ring-3 C6 YES +RTH ring-3 C8 YES +RTH ring-3 C10 YES +RTH ring-3 C9 YES +RTH ring-3 N7 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -RTH SMILES ACDLabs 12.01 C(#Cc3ccccc3c1ccc2nc(ccc2c1)N)C(C)(C)C -RTH SMILES_CANONICAL CACTVS 3.370 CC(C)(C)C#Cc1ccccc1c2ccc3nc(N)ccc3c2 -RTH SMILES CACTVS 3.370 CC(C)(C)C#Cc1ccccc1c2ccc3nc(N)ccc3c2 -RTH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 CC(C)(C)C#Cc1ccccc1c2ccc3c(c2)ccc(n3)N -RTH SMILES "OpenEye OEToolkits" 1.7.2 CC(C)(C)C#Cc1ccccc1c2ccc3c(c2)ccc(n3)N -RTH InChI InChI 1.03 InChI=1S/C21H20N2/c1-21(2,3)13-12-15-6-4-5-7-18(15)16-8-10-19-17(14-16)9-11-20(22)23-19/h4-11,14H,1-3H3,(H2,22,23) -RTH InChIKey InChI 1.03 IFUYBWIZKMAADM-UHFFFAOYSA-N +RTH SMILES ACDLabs 12.01 "C(#Cc3ccccc3c1ccc2nc(ccc2c1)N)C(C)(C)C" +RTH SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)C#Cc1ccccc1c2ccc3nc(N)ccc3c2" +RTH SMILES CACTVS 3.370 "CC(C)(C)C#Cc1ccccc1c2ccc3nc(N)ccc3c2" +RTH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(C)(C)C#Cc1ccccc1c2ccc3c(c2)ccc(n3)N" +RTH SMILES "OpenEye OEToolkits" 1.7.2 "CC(C)(C)C#Cc1ccccc1c2ccc3c(c2)ccc(n3)N" +RTH InChI InChI 1.03 "InChI=1S/C21H20N2/c1-21(2,3)13-12-15-6-4-5-7-18(15)16-8-10-19-17(14-16)9-11-20(22)23-19/h4-11,14H,1-3H3,(H2,22,23)" +RTH InChIKey InChI 1.03 IFUYBWIZKMAADM-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RTH acedrg 243 "dictionary generator" -RTH acedrg_database 11 "data source" -RTH rdkit 2017.03.2 "Chemoinformatics tool" -RTH refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RTH acedrg 326 "dictionary generator" +RTH acedrg_database 12 "data source" +RTH rdkit 2023.03.3 "Chemoinformatics tool" +RTH servalcat 0.4.120 'optimization tool' diff --git a/r/RTJ.cif b/r/RTJ.cif index 92a8a8b29..846232339 100644 --- a/r/RTJ.cif +++ b/r/RTJ.cif @@ -7,128 +7,182 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RTJ RTJ (7R)-8-(cyclopropylmethyl)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one NON-POLYMER 48 29 . +RTJ RTJ "(7R)-8-(cyclopropylmethyl)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one" NON-POLYMER 48 29 . data_comp_RTJ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RTJ C4 C CR6 0 28.359 -0.128 14.096 -RTJ C14 C CH2 0 31.769 8.314 12.824 -RTJ C5 C CR6 0 27.007 -0.420 14.213 -RTJ C6 C CR6 0 26.100 0.443 13.614 -RTJ C11 C CR6 0 31.616 7.438 15.117 -RTJ C7 C CR6 0 29.034 4.040 12.520 -RTJ C8 C CR16 0 30.031 6.044 11.975 -RTJ C9 C CR66 0 30.504 6.200 13.318 -RTJ C10 C CR66 0 30.158 5.139 14.222 -RTJ C12 C CH1 0 30.952 6.515 16.126 -RTJ C13 C CH3 0 29.756 7.183 16.788 -RTJ N1 N NH1 0 28.302 2.972 12.105 -RTJ N2 N NRD6 0 29.315 4.986 11.598 -RTJ C3 C CR16 0 28.807 0.976 13.408 -RTJ N3 N NRD6 0 29.424 4.083 13.811 -RTJ C1 C CR16 0 26.508 1.558 12.920 -RTJ C2 C CR6 0 27.873 1.829 12.820 -RTJ N4 N NR6 0 31.278 7.310 13.784 -RTJ N5 N NR6 0 30.568 5.199 15.554 -RTJ O1 O O 0 32.409 8.280 15.524 -RTJ F1 F F 0 24.779 0.176 13.717 -RTJ F2 F F 0 29.259 -0.956 14.672 -RTJ O2 O OH1 0 26.580 -1.530 14.903 -RTJ C15 C CSP 0 32.843 7.814 11.960 -RTJ C16 C CSP 0 33.689 7.420 11.243 -RTJ C17 C CH2 0 30.626 4.001 16.415 -RTJ C18 C CH1 0 29.296 3.633 17.016 -RTJ C19 C CH2 0 29.197 2.419 17.893 -RTJ C20 C CH2 0 29.087 3.780 18.495 -RTJ H1 H H 0 32.089 9.096 13.300 -RTJ H2 H H 0 31.029 8.611 12.272 -RTJ H3 H H 0 30.228 6.699 11.338 -RTJ H4 H H 0 31.625 6.344 16.831 -RTJ H5 H H 0 28.942 6.694 16.571 -RTJ H6 H H 0 29.669 8.101 16.475 -RTJ H7 H H 0 29.880 7.185 17.753 -RTJ H8 H H 0 28.058 2.998 11.264 -RTJ H9 H H 0 29.716 1.159 13.339 -RTJ H10 H H 0 25.888 2.127 12.524 -RTJ H11 H H 0 25.898 -1.476 15.425 -RTJ H12 H H 0 34.366 7.098 10.659 -RTJ H13 H H 0 31.268 4.154 17.138 -RTJ H14 H H 0 30.953 3.245 15.885 -RTJ H15 H H 0 28.509 3.823 16.442 -RTJ H16 H H 0 28.384 1.879 17.836 -RTJ H17 H H 0 30.015 1.910 18.063 -RTJ H18 H H 0 28.206 4.069 18.806 -RTJ H19 H H 0 29.838 4.100 19.034 +RTJ C4 C1 C CR6 0 6.037 -0.609 1.612 +RTJ C14 C2 C CH2 0 -2.831 2.987 0.595 +RTJ C5 C3 C CR6 0 6.456 0.699 1.429 +RTJ C6 C4 C CR6 0 5.529 1.586 0.909 +RTJ C11 C5 C CR6 0 -3.405 1.091 -0.841 +RTJ C7 C6 C CR6 0 1.318 0.017 0.356 +RTJ C8 C7 C CR16 0 -0.040 1.826 0.712 +RTJ C9 C8 C CR66 0 -1.125 1.189 0.078 +RTJ C10 C9 C CR66 0 -0.874 -0.148 -0.380 +RTJ C12 C10 C CH1 0 -3.002 -0.116 -1.661 +RTJ C13 C11 C CH3 0 -2.694 0.303 -3.100 +RTJ N1 N1 N NH1 0 2.544 -0.576 0.473 +RTJ N2 N2 N N20 0 1.152 1.265 0.833 +RTJ C3 C12 C CR16 0 4.767 -1.026 1.301 +RTJ N3 N3 N N20 0 0.357 -0.688 -0.259 +RTJ C1 C13 C CR16 0 4.247 1.211 0.595 +RTJ C2 C14 C CR6 0 3.859 -0.117 0.762 +RTJ N4 N4 N NH0 0 -2.452 1.725 -0.075 +RTJ N5 N5 N NH0 0 -1.876 -0.892 -1.052 +RTJ O1 O1 O O 0 -4.561 1.489 -0.902 +RTJ F1 F1 F F 0 5.899 2.874 0.716 +RTJ F2 F2 F F 0 6.914 -1.507 2.118 +RTJ O2 O2 O OH1 0 7.703 1.121 1.732 +RTJ C15 C15 C CSP 0 -2.445 4.174 -0.171 +RTJ C16 C16 C CSP 0 -2.135 5.127 -0.787 +RTJ C17 C17 C CH2 0 -1.810 -2.360 -1.250 +RTJ C18 C18 C CH1 0 -2.139 -3.142 0.006 +RTJ C19 C19 C CH2 0 -3.573 -3.269 0.420 +RTJ C20 C20 C CH2 0 -2.842 -4.462 -0.101 +RTJ H1 H1 H H 0 -3.794 3.008 0.743 +RTJ H2 H2 H H 0 -2.408 3.025 1.473 +RTJ H3 H3 H H 0 -0.135 2.700 1.056 +RTJ H4 H4 H H 0 -3.789 -0.722 -1.698 +RTJ H5 H5 H H 0 -2.459 -0.481 -3.625 +RTJ H6 H6 H H 0 -1.951 0.929 -3.105 +RTJ H7 H7 H H 0 -3.477 0.728 -3.489 +RTJ H8 H8 H H 0 2.500 -1.442 0.325 +RTJ H9 H9 H H 0 4.515 -1.911 1.434 +RTJ H10 H10 H H 0 3.653 1.829 0.236 +RTJ H11 H11 H H 0 8.209 0.503 2.050 +RTJ H12 H12 H H 0 -1.884 5.899 -1.286 +RTJ H13 H13 H H 0 -0.907 -2.601 -1.543 +RTJ H14 H14 H H 0 -2.428 -2.621 -1.969 +RTJ H15 H15 H H 0 -1.483 -3.063 0.742 +RTJ H16 H16 H H 0 -4.258 -2.867 -0.154 +RTJ H17 H17 H H 0 -3.777 -3.242 1.378 +RTJ H18 H18 H H 0 -2.635 -5.155 0.560 +RTJ H19 H19 H H 0 -3.077 -4.792 -0.994 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RTJ C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(F){1|C<3>,1|F<1>,1|N<3>} +RTJ C14 C(N[6]C[6,6a]C[6])(CC)(H)2 +RTJ C5 C[6a](C[6a]C[6a]F)2(OH){1|C<3>,2|H<1>} +RTJ C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(F){1|C<3>,1|F<1>,1|N<3>} +RTJ C11 C[6](N[6]C[6,6a]C)(C[6]N[6]CH)(O){1|C<4>,2|C<3>} +RTJ C7 C[6a](N[6a]C[6,6a])(N[6a]C[6a])(NC[6a]H){1|C<3>,1|H<1>,1|N<3>} +RTJ C8 C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|N<2>,2|N<3>} +RTJ C9 C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]H)(N[6]C[6]C){1|C<3>,1|O<1>,2|C<4>} +RTJ C10 C[6,6a](C[6,6a]C[6a]N[6])(N[6a]C[6a])(N[6]C[6]C){1|C<3>,1|N<2>,1|N<3>,2|C<4>,2|H<1>} +RTJ C12 C[6](N[6]C[6,6a]C)(C[6]N[6]O)(CH3)(H){1|C<3>,1|C<4>,1|N<2>} +RTJ C13 C(C[6]C[6]N[6]H)(H)3 +RTJ N1 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +RTJ N2 N[6a](C[6a]C[6,6a]H)(C[6a]N[6a]N){1|C<3>,1|N<3>} +RTJ C3 C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +RTJ N3 N[6a](C[6,6a]C[6,6a]N[6])(C[6a]N[6a]N){1|C<3>,1|N<3>,2|C<4>} +RTJ C1 C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +RTJ C2 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,2|F<1>} +RTJ N4 N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCHH){1|C<4>,1|N<3>,2|H<1>,2|N<2>} +RTJ N5 N[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6]CH)(CC[3]HH){1|N<3>,1|O<1>,2|C<3>} +RTJ O1 O(C[6]C[6]N[6]) +RTJ F1 F(C[6a]C[6a]2) +RTJ F2 F(C[6a]C[6a]2) +RTJ O2 O(C[6a]C[6a]2)(H) +RTJ C15 C(CN[6]HH)(CH) +RTJ C16 C(CC)(H) +RTJ C17 C(N[6]C[6,6a]C[6])(C[3]C[3]2H)(H)2 +RTJ C18 C[3](C[3]C[3]HH)2(CN[6]HH)(H) +RTJ C19 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +RTJ C20 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +RTJ H1 H(CN[6]CH) +RTJ H2 H(CN[6]CH) +RTJ H3 H(C[6a]C[6,6a]N[6a]) +RTJ H4 H(C[6]C[6]N[6]C) +RTJ H5 H(CC[6]HH) +RTJ H6 H(CC[6]HH) +RTJ H7 H(CC[6]HH) +RTJ H8 H(NC[6a]2) +RTJ H9 H(C[6a]C[6a]2) +RTJ H10 H(C[6a]C[6a]2) +RTJ H11 H(OC[6a]) +RTJ H12 H(CC) +RTJ H13 H(CC[3]N[6]H) +RTJ H14 H(CC[3]N[6]H) +RTJ H15 H(C[3]C[3]2C) +RTJ H16 H(C[3]C[3]2H) +RTJ H17 H(C[3]C[3]2H) +RTJ H18 H(C[3]C[3]2H) +RTJ H19 H(C[3]C[3]2H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RTJ C15 C16 TRIPLE n 1.177 0.0110 1.177 0.0110 -RTJ C8 N2 DOUBLE y 1.328 0.0100 1.328 0.0100 -RTJ C7 N2 SINGLE y 1.343 0.0119 1.343 0.0119 -RTJ C14 C15 SINGLE n 1.466 0.0100 1.466 0.0100 -RTJ C8 C9 SINGLE y 1.402 0.0200 1.402 0.0200 -RTJ C7 N1 SINGLE n 1.353 0.0130 1.353 0.0130 -RTJ N1 C2 SINGLE n 1.413 0.0102 1.413 0.0102 -RTJ C1 C2 DOUBLE y 1.390 0.0100 1.390 0.0100 -RTJ C6 C1 SINGLE y 1.372 0.0100 1.372 0.0100 -RTJ C6 F1 SINGLE n 1.352 0.0137 1.352 0.0137 -RTJ C7 N3 DOUBLE y 1.343 0.0120 1.343 0.0120 -RTJ C14 N4 SINGLE n 1.465 0.0100 1.465 0.0100 -RTJ C3 C2 SINGLE y 1.390 0.0100 1.390 0.0100 -RTJ C5 C6 DOUBLE y 1.385 0.0100 1.385 0.0100 -RTJ C9 N4 SINGLE n 1.414 0.0133 1.414 0.0133 -RTJ C9 C10 DOUBLE y 1.421 0.0200 1.421 0.0200 -RTJ C11 N4 SINGLE n 1.370 0.0100 1.370 0.0100 -RTJ C10 N3 SINGLE y 1.345 0.0100 1.345 0.0100 -RTJ C4 C3 DOUBLE y 1.372 0.0100 1.372 0.0100 -RTJ C10 N5 SINGLE n 1.382 0.0200 1.382 0.0200 -RTJ C4 C5 SINGLE y 1.385 0.0100 1.385 0.0100 -RTJ C5 O2 SINGLE n 1.374 0.0155 1.374 0.0155 -RTJ C4 F2 SINGLE n 1.352 0.0137 1.352 0.0137 -RTJ C11 O1 DOUBLE n 1.225 0.0100 1.225 0.0100 -RTJ C11 C12 SINGLE n 1.513 0.0112 1.513 0.0112 -RTJ C12 N5 SINGLE n 1.475 0.0163 1.475 0.0163 -RTJ N5 C17 SINGLE n 1.473 0.0100 1.473 0.0100 -RTJ C12 C13 SINGLE n 1.517 0.0114 1.517 0.0114 -RTJ C17 C18 SINGLE n 1.505 0.0117 1.505 0.0117 -RTJ C18 C19 SINGLE n 1.501 0.0100 1.501 0.0100 -RTJ C18 C20 SINGLE n 1.501 0.0100 1.501 0.0100 -RTJ C19 C20 SINGLE n 1.491 0.0140 1.491 0.0140 -RTJ C14 H1 SINGLE n 1.089 0.0100 0.970 0.0100 -RTJ C14 H2 SINGLE n 1.089 0.0100 0.970 0.0100 -RTJ C8 H3 SINGLE n 1.082 0.0130 0.939 0.0199 -RTJ C12 H4 SINGLE n 1.089 0.0100 0.991 0.0170 -RTJ C13 H5 SINGLE n 1.089 0.0100 0.973 0.0189 -RTJ C13 H6 SINGLE n 1.089 0.0100 0.973 0.0189 -RTJ C13 H7 SINGLE n 1.089 0.0100 0.973 0.0189 -RTJ N1 H8 SINGLE n 1.016 0.0100 0.874 0.0200 -RTJ C3 H9 SINGLE n 1.082 0.0130 0.930 0.0100 -RTJ C1 H10 SINGLE n 1.082 0.0130 0.930 0.0100 -RTJ O2 H11 SINGLE n 0.966 0.0059 0.861 0.0200 -RTJ C16 H12 SINGLE n 1.048 0.0100 0.950 0.0200 -RTJ C17 H13 SINGLE n 1.089 0.0100 0.979 0.0150 -RTJ C17 H14 SINGLE n 1.089 0.0100 0.979 0.0150 -RTJ C18 H15 SINGLE n 1.089 0.0100 0.993 0.0100 -RTJ C19 H16 SINGLE n 1.089 0.0100 0.978 0.0171 -RTJ C19 H17 SINGLE n 1.089 0.0100 0.978 0.0171 -RTJ C20 H18 SINGLE n 1.089 0.0100 0.978 0.0171 -RTJ C20 H19 SINGLE n 1.089 0.0100 0.978 0.0171 +RTJ C15 C16 TRIPLE n 1.176 0.0100 1.176 0.0100 +RTJ C8 N2 DOUBLE y 1.324 0.0117 1.324 0.0117 +RTJ C7 N2 SINGLE y 1.347 0.0117 1.347 0.0117 +RTJ C14 C15 SINGLE n 1.465 0.0100 1.465 0.0100 +RTJ C8 C9 SINGLE y 1.395 0.0140 1.395 0.0140 +RTJ C7 N1 SINGLE n 1.357 0.0123 1.357 0.0123 +RTJ N1 C2 SINGLE n 1.414 0.0100 1.414 0.0100 +RTJ C1 C2 DOUBLE y 1.390 0.0106 1.390 0.0106 +RTJ C6 C1 SINGLE y 1.372 0.0100 1.372 0.0100 +RTJ C6 F1 SINGLE n 1.354 0.0100 1.354 0.0100 +RTJ C7 N3 DOUBLE y 1.341 0.0129 1.341 0.0129 +RTJ C14 N4 SINGLE n 1.466 0.0100 1.466 0.0100 +RTJ C3 C2 SINGLE y 1.390 0.0106 1.390 0.0106 +RTJ C5 C6 DOUBLE y 1.386 0.0100 1.386 0.0100 +RTJ C9 N4 SINGLE n 1.422 0.0100 1.422 0.0100 +RTJ C9 C10 DOUBLE y 1.420 0.0200 1.420 0.0200 +RTJ C11 N4 SINGLE n 1.364 0.0100 1.364 0.0100 +RTJ C10 N3 SINGLE y 1.345 0.0142 1.345 0.0142 +RTJ C4 C3 DOUBLE y 1.372 0.0100 1.372 0.0100 +RTJ C10 N5 SINGLE n 1.383 0.0200 1.383 0.0200 +RTJ C4 C5 SINGLE y 1.386 0.0100 1.386 0.0100 +RTJ C5 O2 SINGLE n 1.348 0.0144 1.348 0.0144 +RTJ C4 F2 SINGLE n 1.354 0.0100 1.354 0.0100 +RTJ C11 O1 DOUBLE n 1.221 0.0100 1.221 0.0100 +RTJ C11 C12 SINGLE n 1.511 0.0127 1.511 0.0127 +RTJ C12 N5 SINGLE n 1.479 0.0154 1.479 0.0154 +RTJ N5 C17 SINGLE n 1.471 0.0103 1.471 0.0103 +RTJ C12 C13 SINGLE n 1.527 0.0100 1.527 0.0100 +RTJ C17 C18 SINGLE n 1.507 0.0140 1.507 0.0140 +RTJ C18 C19 SINGLE n 1.493 0.0194 1.493 0.0194 +RTJ C18 C20 SINGLE n 1.493 0.0194 1.493 0.0194 +RTJ C19 C20 SINGLE n 1.494 0.0133 1.494 0.0133 +RTJ C14 H1 SINGLE n 1.092 0.0100 0.975 0.0100 +RTJ C14 H2 SINGLE n 1.092 0.0100 0.975 0.0100 +RTJ C8 H3 SINGLE n 1.085 0.0150 0.946 0.0182 +RTJ C12 H4 SINGLE n 1.092 0.0100 0.994 0.0100 +RTJ C13 H5 SINGLE n 1.092 0.0100 0.972 0.0188 +RTJ C13 H6 SINGLE n 1.092 0.0100 0.972 0.0188 +RTJ C13 H7 SINGLE n 1.092 0.0100 0.972 0.0188 +RTJ N1 H8 SINGLE n 1.013 0.0120 0.876 0.0200 +RTJ C3 H9 SINGLE n 1.085 0.0150 0.930 0.0100 +RTJ C1 H10 SINGLE n 1.085 0.0150 0.930 0.0100 +RTJ O2 H11 SINGLE n 0.966 0.0059 0.858 0.0200 +RTJ C16 H12 SINGLE n 1.044 0.0220 0.953 0.0200 +RTJ C17 H13 SINGLE n 1.092 0.0100 0.980 0.0162 +RTJ C17 H14 SINGLE n 1.092 0.0100 0.980 0.0162 +RTJ C18 H15 SINGLE n 1.092 0.0100 0.989 0.0127 +RTJ C19 H16 SINGLE n 1.092 0.0100 0.980 0.0132 +RTJ C19 H17 SINGLE n 1.092 0.0100 0.980 0.0132 +RTJ C20 H18 SINGLE n 1.092 0.0100 0.980 0.0132 +RTJ C20 H19 SINGLE n 1.092 0.0100 0.980 0.0132 loop_ _chem_comp_angle.comp_id @@ -137,95 +191,95 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RTJ C3 C4 C5 121.965 1.50 -RTJ C3 C4 F2 119.178 1.50 -RTJ C5 C4 F2 118.856 1.50 -RTJ C15 C14 N4 112.965 1.86 -RTJ C15 C14 H1 108.990 1.50 -RTJ C15 C14 H2 108.990 1.50 -RTJ N4 C14 H1 108.601 1.50 -RTJ N4 C14 H2 108.601 1.50 -RTJ H1 C14 H2 107.179 1.50 -RTJ C6 C5 C4 118.289 1.50 -RTJ C6 C5 O2 120.856 3.00 -RTJ C4 C5 O2 120.856 3.00 -RTJ C1 C6 F1 119.178 1.50 -RTJ C1 C6 C5 121.965 1.50 -RTJ F1 C6 C5 118.856 1.50 -RTJ N4 C11 O1 121.769 1.50 -RTJ N4 C11 C12 117.242 1.63 -RTJ O1 C11 C12 120.978 2.03 -RTJ N2 C7 N1 117.522 2.95 -RTJ N2 C7 N3 125.271 1.50 -RTJ N1 C7 N3 117.207 2.85 -RTJ N2 C8 C9 121.737 1.50 -RTJ N2 C8 H3 119.194 1.50 -RTJ C9 C8 H3 119.070 1.50 -RTJ C8 C9 N4 122.308 1.55 -RTJ C8 C9 C10 116.935 1.50 -RTJ N4 C9 C10 120.757 1.50 -RTJ C9 C10 N3 121.319 1.74 -RTJ C9 C10 N5 120.685 1.50 -RTJ N3 C10 N5 117.996 1.73 -RTJ C11 C12 N5 111.615 2.21 -RTJ C11 C12 C13 111.001 1.50 -RTJ C11 C12 H4 107.251 2.05 -RTJ N5 C12 C13 110.271 2.01 -RTJ N5 C12 H4 107.027 1.50 -RTJ C13 C12 H4 107.754 1.50 -RTJ C12 C13 H5 109.652 1.50 -RTJ C12 C13 H6 109.652 1.50 -RTJ C12 C13 H7 109.652 1.50 -RTJ H5 C13 H6 109.356 1.50 -RTJ H5 C13 H7 109.356 1.50 -RTJ H6 C13 H7 109.356 1.50 -RTJ C7 N1 C2 129.051 2.10 -RTJ C7 N1 H8 115.032 1.60 -RTJ C2 N1 H8 115.917 1.50 -RTJ C8 N2 C7 117.282 1.50 -RTJ C2 C3 C4 118.782 1.50 -RTJ C2 C3 H9 120.284 1.50 -RTJ C4 C3 H9 120.935 1.50 -RTJ C7 N3 C10 117.457 1.50 -RTJ C2 C1 C6 118.782 1.50 -RTJ C2 C1 H10 120.284 1.50 -RTJ C6 C1 H10 120.935 1.50 -RTJ N1 C2 C1 119.891 2.70 -RTJ N1 C2 C3 119.891 2.70 -RTJ C1 C2 C3 120.218 2.01 -RTJ C14 N4 C9 119.179 1.56 -RTJ C14 N4 C11 118.681 1.66 -RTJ C9 N4 C11 122.140 1.51 -RTJ C10 N5 C12 120.567 3.00 -RTJ C10 N5 C17 121.191 1.56 -RTJ C12 N5 C17 118.242 1.78 -RTJ C5 O2 H11 120.000 3.00 -RTJ C16 C15 C14 178.633 1.50 -RTJ C15 C16 H12 179.497 1.50 -RTJ N5 C17 C18 113.247 1.81 -RTJ N5 C17 H13 108.783 1.50 -RTJ N5 C17 H14 108.783 1.50 -RTJ C18 C17 H13 108.803 1.50 -RTJ C18 C17 H14 108.803 1.50 -RTJ H13 C17 H14 107.814 1.50 -RTJ C17 C18 C19 119.049 1.50 -RTJ C17 C18 C20 119.049 1.50 -RTJ C17 C18 H15 114.605 1.50 -RTJ C19 C18 C20 59.780 1.50 -RTJ C19 C18 H15 115.934 1.50 -RTJ C20 C18 H15 115.934 1.50 -RTJ C18 C19 C20 60.110 1.50 -RTJ C18 C19 H16 117.928 1.50 -RTJ C18 C19 H17 117.928 1.50 -RTJ C20 C19 H16 117.759 1.50 -RTJ C20 C19 H17 117.759 1.50 -RTJ H16 C19 H17 114.868 1.50 -RTJ C18 C20 C19 60.110 1.50 -RTJ C18 C20 H18 117.928 1.50 -RTJ C18 C20 H19 117.928 1.50 -RTJ C19 C20 H18 117.759 1.50 -RTJ C19 C20 H19 117.759 1.50 -RTJ H18 C20 H19 114.868 1.50 +RTJ C3 C4 C5 122.217 1.50 +RTJ C3 C4 F2 118.961 1.50 +RTJ C5 C4 F2 118.823 1.50 +RTJ C15 C14 N4 112.905 1.50 +RTJ C15 C14 H1 109.064 1.50 +RTJ C15 C14 H2 109.064 1.50 +RTJ N4 C14 H1 108.911 1.50 +RTJ N4 C14 H2 108.911 1.50 +RTJ H1 C14 H2 107.887 1.50 +RTJ C6 C5 C4 117.872 2.53 +RTJ C6 C5 O2 121.064 3.00 +RTJ C4 C5 O2 121.064 3.00 +RTJ C1 C6 F1 118.961 1.50 +RTJ C1 C6 C5 122.217 1.50 +RTJ F1 C6 C5 118.823 1.50 +RTJ N4 C11 O1 121.317 1.50 +RTJ N4 C11 C12 116.482 3.00 +RTJ O1 C11 C12 122.201 1.70 +RTJ N2 C7 N1 117.774 3.00 +RTJ N2 C7 N3 124.562 1.59 +RTJ N1 C7 N3 117.665 3.00 +RTJ N2 C8 C9 122.039 1.50 +RTJ N2 C8 H3 118.167 1.50 +RTJ C9 C8 H3 119.794 3.00 +RTJ C8 C9 N4 122.100 2.38 +RTJ C8 C9 C10 117.534 1.50 +RTJ N4 C9 C10 120.365 2.18 +RTJ C9 C10 N3 121.645 3.00 +RTJ C9 C10 N5 120.683 2.18 +RTJ N3 C10 N5 117.672 1.50 +RTJ C11 C12 N5 112.897 3.00 +RTJ C11 C12 C13 111.156 1.50 +RTJ C11 C12 H4 108.460 1.50 +RTJ N5 C12 C13 112.026 3.00 +RTJ N5 C12 H4 107.341 1.50 +RTJ C13 C12 H4 107.897 1.50 +RTJ C12 C13 H5 109.570 1.50 +RTJ C12 C13 H6 109.570 1.50 +RTJ C12 C13 H7 109.570 1.50 +RTJ H5 C13 H6 109.376 1.50 +RTJ H5 C13 H7 109.376 1.50 +RTJ H6 C13 H7 109.376 1.50 +RTJ C7 N1 C2 129.226 3.00 +RTJ C7 N1 H8 114.766 3.00 +RTJ C2 N1 H8 116.008 3.00 +RTJ C8 N2 C7 116.311 1.50 +RTJ C2 C3 C4 118.804 1.50 +RTJ C2 C3 H9 120.267 1.50 +RTJ C4 C3 H9 120.929 1.50 +RTJ C7 N3 C10 117.910 1.50 +RTJ C2 C1 C6 118.804 1.50 +RTJ C2 C1 H10 120.267 1.50 +RTJ C6 C1 H10 120.929 1.50 +RTJ N1 C2 C1 119.956 3.00 +RTJ N1 C2 C3 119.956 3.00 +RTJ C1 C2 C3 120.088 3.00 +RTJ C14 N4 C9 119.580 1.50 +RTJ C14 N4 C11 118.153 1.50 +RTJ C9 N4 C11 122.253 2.20 +RTJ C10 N5 C12 120.308 3.00 +RTJ C10 N5 C17 121.133 2.85 +RTJ C12 N5 C17 118.559 3.00 +RTJ C5 O2 H11 111.516 3.00 +RTJ C16 C15 C14 180.000 3.00 +RTJ C15 C16 H12 180.000 3.00 +RTJ N5 C17 C18 109.471 3.00 +RTJ N5 C17 H13 108.690 1.50 +RTJ N5 C17 H14 108.690 1.50 +RTJ C18 C17 H13 108.846 1.50 +RTJ C18 C17 H14 108.846 1.50 +RTJ H13 C17 H14 107.716 1.50 +RTJ C17 C18 C19 118.626 1.58 +RTJ C17 C18 C20 118.626 1.58 +RTJ C17 C18 H15 116.038 1.50 +RTJ C19 C18 C20 59.791 1.50 +RTJ C19 C18 H15 116.119 1.50 +RTJ C20 C18 H15 116.119 1.50 +RTJ C18 C19 C20 60.105 1.50 +RTJ C18 C19 H16 117.906 1.50 +RTJ C18 C19 H17 117.906 1.50 +RTJ C20 C19 H16 117.797 2.46 +RTJ C20 C19 H17 117.797 2.46 +RTJ H16 C19 H17 114.685 3.00 +RTJ C18 C20 C19 60.105 1.50 +RTJ C18 C20 H18 117.906 1.50 +RTJ C18 C20 H19 117.906 1.50 +RTJ C19 C20 H18 117.797 2.46 +RTJ C19 C20 H19 117.797 2.46 +RTJ H18 C20 H19 114.685 3.00 loop_ _chem_comp_tor.comp_id @@ -237,34 +291,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RTJ const_16 C2 C3 C4 F2 180.000 10.0 2 -RTJ sp2_sp2_22 C4 C5 O2 H11 0.000 5.0 2 -RTJ sp2_sp2_19 C3 C2 N1 C7 0.000 5.0 2 -RTJ const_23 C6 C1 C2 C3 0.000 10.0 2 -RTJ const_26 H10 C1 C2 N1 0.000 10.0 2 -RTJ sp2_sp3_22 C12 N5 C17 H13 -30.000 10.0 6 -RTJ sp2_sp3_10 C11 N4 C14 H1 -30.000 10.0 6 -RTJ sp3_sp3_21 C16 C15 C14 H2 60.000 10.0 3 -RTJ sp3_sp3_20 C16 C15 C14 H1 -60.000 10.0 3 -RTJ sp3_sp3_34 H13 C17 C18 C20 60.000 10.0 3 -RTJ sp3_sp3_1 C17 C18 C19 C20 60.000 10.0 3 -RTJ sp3_sp3_46 H15 C18 C20 C19 -60.000 10.0 3 -RTJ sp2_sp3_13 N4 C11 C12 N5 0.000 10.0 6 -RTJ sp3_sp3_19 C16 C15 C14 N4 180.000 10.0 3 -RTJ const_30 H10 C1 C6 F1 0.000 10.0 2 -RTJ sp2_sp2_4 O1 C11 N4 C14 0.000 5.0 2 -RTJ sp2_sp3_19 C10 N5 C17 H13 150.000 10.0 6 -RTJ sp2_sp2_15 N3 C7 N1 C2 0.000 5.0 2 -RTJ const_sp2_sp2_6 N1 C7 N2 C8 180.000 5.0 2 -RTJ sp2_sp3_8 C9 N4 C14 C15 -90.000 10.0 6 -RTJ const_sp2_sp2_7 C9 C8 N2 C7 0.000 5.0 2 -RTJ const_10 N2 C8 C9 N4 180.000 10.0 2 -RTJ sp2_sp2_8 C8 C9 N4 C14 0.000 5.0 2 -RTJ const_sp2_sp2_1 N3 C10 C9 C8 0.000 5.0 2 -RTJ const_13 C9 C10 N3 C7 0.000 10.0 2 -RTJ sp2_sp2_10 C9 C10 N5 C17 180.000 5.0 2 -RTJ sp3_sp3_24 C11 C12 C13 H7 60.000 10.0 3 -RTJ sp2_sp3_5 C17 N5 C12 C13 -60.000 10.0 6 +RTJ const_0 C2 C3 C4 F2 180.000 0.0 1 +RTJ const_1 F2 C4 C5 O2 0.000 0.0 1 +RTJ sp2_sp2_1 C1 C2 N1 C7 180.000 5.0 2 +RTJ const_2 N1 C2 C3 C4 180.000 0.0 1 +RTJ const_3 C6 C1 C2 N1 180.000 0.0 1 +RTJ sp2_sp3_1 C10 N5 C17 C18 -90.000 20.0 6 +RTJ sp2_sp3_2 C9 N4 C14 C15 -90.000 20.0 6 +RTJ sp3_sp3_1 N5 C17 C18 C19 -60.000 10.0 3 +RTJ sp3_sp3_2 C17 C18 C19 C20 60.000 10.0 3 +RTJ sp3_sp3_3 C17 C18 C20 H18 180.000 10.0 3 +RTJ sp2_sp2_2 C6 C5 O2 H11 180.000 5.0 2 +RTJ const_4 O2 C5 C6 F1 0.000 0.0 1 +RTJ const_5 C2 C1 C6 F1 180.000 0.0 1 +RTJ sp2_sp2_3 O1 C11 N4 C14 0.000 5.0 1 +RTJ sp2_sp3_3 O1 C11 C12 C13 -60.000 20.0 6 +RTJ sp2_sp2_4 N2 C7 N1 C2 180.000 5.0 2 +RTJ const_6 N1 C7 N2 C8 180.000 0.0 1 +RTJ const_7 N1 C7 N3 C10 180.000 0.0 1 +RTJ const_8 C9 C8 N2 C7 0.000 0.0 1 +RTJ const_9 N2 C8 C9 N4 180.000 0.0 1 +RTJ sp2_sp2_5 C8 C9 N4 C14 0.000 5.0 1 +RTJ const_10 N3 C10 C9 C8 0.000 0.0 1 +RTJ const_11 C9 C10 N3 C7 0.000 0.0 1 +RTJ sp2_sp2_6 C9 C10 N5 C17 180.000 5.0 1 +RTJ sp3_sp3_4 C11 C12 C13 H5 180.000 10.0 3 +RTJ sp2_sp3_4 C17 N5 C12 C13 -60.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -274,7 +326,7 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -RTJ chir_1 C12 N5 C11 C13 negative +RTJ chir_1 C12 N5 C11 C13 negative RTJ chir_2 C18 C17 C19 C20 both loop_ @@ -282,44 +334,71 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RTJ plan-1 C1 0.020 -RTJ plan-1 C2 0.020 -RTJ plan-1 C3 0.020 -RTJ plan-1 C4 0.020 -RTJ plan-1 C5 0.020 -RTJ plan-1 C6 0.020 -RTJ plan-1 F1 0.020 -RTJ plan-1 F2 0.020 +RTJ plan-1 C1 0.020 +RTJ plan-1 C2 0.020 +RTJ plan-1 C3 0.020 +RTJ plan-1 C4 0.020 +RTJ plan-1 C5 0.020 +RTJ plan-1 C6 0.020 +RTJ plan-1 F1 0.020 +RTJ plan-1 F2 0.020 RTJ plan-1 H10 0.020 -RTJ plan-1 H9 0.020 -RTJ plan-1 N1 0.020 -RTJ plan-1 O2 0.020 +RTJ plan-1 H9 0.020 +RTJ plan-1 N1 0.020 +RTJ plan-1 O2 0.020 RTJ plan-2 C10 0.020 -RTJ plan-2 C7 0.020 -RTJ plan-2 C8 0.020 -RTJ plan-2 C9 0.020 -RTJ plan-2 H3 0.020 -RTJ plan-2 N1 0.020 -RTJ plan-2 N2 0.020 -RTJ plan-2 N3 0.020 -RTJ plan-2 N4 0.020 -RTJ plan-2 N5 0.020 +RTJ plan-2 C7 0.020 +RTJ plan-2 C8 0.020 +RTJ plan-2 C9 0.020 +RTJ plan-2 H3 0.020 +RTJ plan-2 N1 0.020 +RTJ plan-2 N2 0.020 +RTJ plan-2 N3 0.020 +RTJ plan-2 N4 0.020 +RTJ plan-2 N5 0.020 RTJ plan-3 C11 0.020 RTJ plan-3 C12 0.020 -RTJ plan-3 N4 0.020 -RTJ plan-3 O1 0.020 -RTJ plan-4 C2 0.020 -RTJ plan-4 C7 0.020 -RTJ plan-4 H8 0.020 -RTJ plan-4 N1 0.020 +RTJ plan-3 N4 0.020 +RTJ plan-3 O1 0.020 +RTJ plan-4 C2 0.020 +RTJ plan-4 C7 0.020 +RTJ plan-4 H8 0.020 +RTJ plan-4 N1 0.020 RTJ plan-5 C11 0.020 RTJ plan-5 C14 0.020 -RTJ plan-5 C9 0.020 -RTJ plan-5 N4 0.020 +RTJ plan-5 C9 0.020 +RTJ plan-5 N4 0.020 RTJ plan-6 C10 0.020 RTJ plan-6 C12 0.020 RTJ plan-6 C17 0.020 -RTJ plan-6 N5 0.020 +RTJ plan-6 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RTJ ring-1 C4 YES +RTJ ring-1 C5 YES +RTJ ring-1 C6 YES +RTJ ring-1 C3 YES +RTJ ring-1 C1 YES +RTJ ring-1 C2 YES +RTJ ring-2 C7 YES +RTJ ring-2 C8 YES +RTJ ring-2 C9 YES +RTJ ring-2 C10 YES +RTJ ring-2 N2 YES +RTJ ring-2 N3 YES +RTJ ring-3 C11 NO +RTJ ring-3 C9 NO +RTJ ring-3 C10 NO +RTJ ring-3 C12 NO +RTJ ring-3 N4 NO +RTJ ring-3 N5 NO +RTJ ring-4 C18 NO +RTJ ring-4 C19 NO +RTJ ring-4 C20 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -327,20 +406,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -RTJ SMILES ACDLabs 12.01 c4(F)c(O)c(cc(Nc1nc2c(cn1)N(CC#C)C(=O)C(C)N2CC3CC3)c4)F -RTJ InChI InChI 1.03 InChI=1S/C20H19F2N5O2/c1-3-6-26-16-9-23-20(24-13-7-14(21)17(28)15(22)8-13)25-18(16)27(10-12-4-5-12)11(2)19(26)29/h1,7-9,11-12,28H,4-6,10H2,2H3,(H,23,24,25)/t11-/m1/s1 -RTJ InChIKey InChI 1.03 VCABIQKTZQAYKL-LLVKDONJSA-N -RTJ SMILES_CANONICAL CACTVS 3.385 C[C@H]1N(CC2CC2)c3nc(Nc4cc(F)c(O)c(F)c4)ncc3N(CC#C)C1=O -RTJ SMILES CACTVS 3.385 C[CH]1N(CC2CC2)c3nc(Nc4cc(F)c(O)c(F)c4)ncc3N(CC#C)C1=O -RTJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@@H]1C(=O)N(c2cnc(nc2N1CC3CC3)Nc4cc(c(c(c4)F)O)F)CC#C -RTJ SMILES "OpenEye OEToolkits" 2.0.7 CC1C(=O)N(c2cnc(nc2N1CC3CC3)Nc4cc(c(c(c4)F)O)F)CC#C +RTJ SMILES ACDLabs 12.01 "c4(F)c(O)c(cc(Nc1nc2c(cn1)N(CC#C)C(=O)C(C)N2CC3CC3)c4)F" +RTJ InChI InChI 1.03 "InChI=1S/C20H19F2N5O2/c1-3-6-26-16-9-23-20(24-13-7-14(21)17(28)15(22)8-13)25-18(16)27(10-12-4-5-12)11(2)19(26)29/h1,7-9,11-12,28H,4-6,10H2,2H3,(H,23,24,25)/t11-/m1/s1" +RTJ InChIKey InChI 1.03 VCABIQKTZQAYKL-LLVKDONJSA-N +RTJ SMILES_CANONICAL CACTVS 3.385 "C[C@H]1N(CC2CC2)c3nc(Nc4cc(F)c(O)c(F)c4)ncc3N(CC#C)C1=O" +RTJ SMILES CACTVS 3.385 "C[CH]1N(CC2CC2)c3nc(Nc4cc(F)c(O)c(F)c4)ncc3N(CC#C)C1=O" +RTJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1C(=O)N(c2cnc(nc2N1CC3CC3)Nc4cc(c(c(c4)F)O)F)CC#C" +RTJ SMILES "OpenEye OEToolkits" 2.0.7 "CC1C(=O)N(c2cnc(nc2N1CC3CC3)Nc4cc(c(c(c4)F)O)F)CC#C" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RTJ acedrg 243 "dictionary generator" -RTJ acedrg_database 11 "data source" -RTJ rdkit 2017.03.2 "Chemoinformatics tool" -RTJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RTJ acedrg 326 "dictionary generator" +RTJ acedrg_database 12 "data source" +RTJ rdkit 2023.03.3 "Chemoinformatics tool" +RTJ servalcat 0.4.120 'optimization tool' diff --git a/r/RUM.cif b/r/RUM.cif index 3f408e16a..e82075400 100644 --- a/r/RUM.cif +++ b/r/RUM.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,115 +7,164 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RUM RUM 2-({2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1(6H)-yl}methyl)benzonitrile NON-POLYMER 42 24 . -# +RUM RUM "2-({2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1(6H)-yl}methyl)benzonitrile" NON-POLYMER 42 24 . + data_comp_RUM -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RUM N17 N NSP 0 -45.129 -2.352 -33.015 -RUM C16 C CSP 0 -45.739 -2.850 -32.177 -RUM C15 C CR6 0 -46.507 -3.445 -31.113 -RUM C14 C CR16 0 -47.849 -3.760 -31.336 -RUM C13 C CR16 0 -48.607 -4.331 -30.337 -RUM C12 C CR16 0 -48.045 -4.596 -29.102 -RUM C11 C CR16 0 -46.710 -4.291 -28.864 -RUM C10 C CR6 0 -45.918 -3.711 -29.850 -RUM C9 C CH2 0 -44.464 -3.386 -29.561 -RUM N2 N NR6 0 -44.104 -1.947 -29.652 -RUM C3 C CR6 0 -43.015 -1.514 -30.407 -RUM N4 N NRD6 0 -42.677 -0.199 -30.476 -RUM C5 C CR16 0 -43.418 0.726 -29.799 -RUM C6 C CR6 0 -44.507 0.366 -29.030 -RUM BR7 BR BR 0 -45.511 1.681 -28.102 -RUM C1 C CR6 0 -44.855 -0.974 -28.945 -RUM O8 O O 0 -45.829 -1.325 -28.254 -RUM N18 N NT 0 -42.223 -2.429 -31.105 -RUM C23 C CH2 0 -41.765 -2.091 -32.464 -RUM C22 C CH1 0 -41.342 -3.357 -33.246 -RUM N24 N NT2 0 -42.499 -4.178 -33.627 -RUM C21 C CH2 0 -40.329 -4.189 -32.459 -RUM C20 C CH2 0 -40.814 -4.436 -31.033 -RUM C19 C CH2 0 -41.177 -3.136 -30.347 -RUM H14 H H 0 -48.239 -3.583 -32.174 -RUM H13 H H 0 -49.514 -4.541 -30.496 -RUM H12 H H 0 -48.567 -4.987 -28.419 -RUM H11 H H 0 -46.336 -4.473 -28.018 -RUM H9 H H 0 -43.915 -3.900 -30.182 -RUM H9A H H 0 -44.246 -3.697 -28.661 -RUM H5 H H 0 -43.171 1.637 -29.863 -RUM H23 H H 0 -42.490 -1.634 -32.952 -RUM H23A H H 0 -40.998 -1.472 -32.406 -RUM H22 H H 0 -40.895 -3.062 -34.077 -RUM HN24 H H 0 -42.994 -4.373 -32.915 -RUM HN2A H H 0 -43.004 -3.739 -34.213 -RUM H21 H H 0 -39.464 -3.715 -32.436 -RUM H21A H H 0 -40.192 -5.053 -32.916 -RUM H20 H H 0 -40.106 -4.890 -30.518 -RUM H20A H H 0 -41.605 -5.027 -31.052 -RUM H19 H H 0 -41.492 -3.323 -29.448 -RUM H19A H H 0 -40.389 -2.575 -30.279 +RUM N17 N17 N NSP 0 -2.857 -3.330 -1.084 +RUM C16 C16 C CSP 0 -2.898 -2.247 -0.719 +RUM C15 C15 C CR6 0 -2.997 -0.898 -0.220 +RUM C14 C14 C CR16 0 -3.818 -0.671 0.886 +RUM C13 C13 C CR16 0 -3.949 0.601 1.397 +RUM C12 C12 C CR16 0 -3.269 1.648 0.815 +RUM C11 C11 C CR16 0 -2.461 1.427 -0.287 +RUM C10 C10 C CR6 0 -2.281 0.154 -0.814 +RUM C9 C9 C CH2 0 -1.403 -0.075 -2.033 +RUM N2 N2 N NH0 0 -0.261 -1.018 -1.885 +RUM C3 C3 C CR6 0 0.743 -0.887 -0.922 +RUM N4 N4 N N20 0 1.737 -1.798 -0.876 +RUM C5 C5 C CR16 0 1.730 -2.882 -1.628 +RUM C6 C6 C CR6 0 0.726 -3.115 -2.550 +RUM BR7 BR7 BR BR 0 0.698 -4.661 -3.641 +RUM C1 C1 C CR6 0 -0.277 -2.186 -2.681 +RUM O8 O8 O O 0 -1.212 -2.337 -3.480 +RUM N18 N18 N NH0 0 0.960 0.235 -0.100 +RUM C23 C23 C CH2 0 1.053 0.077 1.360 +RUM C22 C22 C CH1 0 2.397 0.642 1.909 +RUM N24 N24 N N32 0 2.487 0.544 3.365 +RUM C21 C21 C CH2 0 2.582 2.085 1.451 +RUM C20 C20 C CH2 0 2.385 2.250 -0.056 +RUM C19 C19 C CH2 0 1.072 1.640 -0.534 +RUM H14 H14 H H 0 -4.284 -1.388 1.285 +RUM H13 H13 H H 0 -4.505 0.755 2.146 +RUM H12 H12 H H 0 -3.358 2.520 1.165 +RUM H11 H11 H H 0 -1.996 2.154 -0.669 +RUM H9 H9 H H 0 -1.042 0.787 -2.323 +RUM H9A H9A H H 0 -1.985 -0.383 -2.755 +RUM H5 H5 H H 0 2.431 -3.507 -1.532 +RUM H23 H23 H H 0 0.987 -0.876 1.595 +RUM H23A H23A H H 0 0.301 0.543 1.793 +RUM H22 H22 H H 0 3.136 0.101 1.522 +RUM HN24 HN24 H H 0 3.275 0.834 3.655 +RUM HN2A HN2A H H 0 2.410 -0.302 3.625 +RUM H21 H21 H H 0 3.488 2.385 1.693 +RUM H21A H21A H H 0 1.941 2.660 1.928 +RUM H20 H20 H H 0 3.135 1.821 -0.531 +RUM H20A H20A H H 0 2.396 3.210 -0.280 +RUM H19 H19 H H 0 0.331 2.157 -0.182 +RUM H19A H19A H H 0 1.035 1.683 -1.502 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RUM N17 N(CC[6a]) +RUM C16 C(C[6a]C[6a]2)(N) +RUM C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +RUM C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +RUM C13 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +RUM C12 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +RUM C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +RUM C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN[6a]HH){1|C<3>,2|H<1>} +RUM C9 C(C[6a]C[6a]2)(N[6a]C[6a]2)(H)2 +RUM N2 N[6a](C[6a]N[6a]N[6])(C[6a]C[6a]O)(CC[6a]HH){1|Br<1>,1|C<3>,2|C<4>} +RUM C3 C[6a](N[6a]C[6a]C)(N[6a]C[6a])(N[6]C[6]2){1|C<3>,1|O<1>,2|C<4>,5|H<1>} +RUM N4 N[6a](C[6a]N[6a]N[6])(C[6a]C[6a]H){1|Br<1>,1|C<3>,3|C<4>} +RUM C5 C[6a](C[6a]C[6a]Br)(N[6a]C[6a])(H){1|O<1>,2|N<3>} +RUM C6 C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(Br){1|C<3>,1|C<4>} +RUM BR7 Br(C[6a]C[6a]2) +RUM C1 C[6a](C[6a]C[6a]Br)(N[6a]C[6a]C)(O){1|H<1>,1|N<2>,1|N<3>} +RUM O8 O(C[6a]C[6a]N[6a]) +RUM N18 N[6](C[6a]N[6a]2)(C[6]C[6]HH)2{1|N<3>,2|C<3>,2|C<4>,3|H<1>} +RUM C23 C[6](N[6]C[6a]C[6])(C[6]C[6]HN)(H)2{1|C<4>,1|N<2>,1|N<3>,4|H<1>} +RUM C22 C[6](C[6]C[6]HH)(C[6]N[6]HH)(NHH)(H){1|C<3>,1|C<4>,2|H<1>} +RUM N24 N(C[6]C[6]2H)(H)2 +RUM C21 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|N<3>,4|H<1>} +RUM C20 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>} +RUM C19 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{1|C<4>,1|N<2>,1|N<3>,4|H<1>} +RUM H14 H(C[6a]C[6a]2) +RUM H13 H(C[6a]C[6a]2) +RUM H12 H(C[6a]C[6a]2) +RUM H11 H(C[6a]C[6a]2) +RUM H9 H(CC[6a]N[6a]H) +RUM H9A H(CC[6a]N[6a]H) +RUM H5 H(C[6a]C[6a]N[6a]) +RUM H23 H(C[6]C[6]N[6]H) +RUM H23A H(C[6]C[6]N[6]H) +RUM H22 H(C[6]C[6]2N) +RUM HN24 H(NC[6]H) +RUM HN2A H(NC[6]H) +RUM H21 H(C[6]C[6]2H) +RUM H21A H(C[6]C[6]2H) +RUM H20 H(C[6]C[6]2H) +RUM H20A H(C[6]C[6]2H) +RUM H19 H(C[6]C[6]N[6]H) +RUM H19A H(C[6]C[6]N[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RUM N17 C16 TRIPLE n 1.149 0.0200 1.149 0.0200 -RUM C16 C15 SINGLE n 1.440 0.0102 1.440 0.0102 -RUM C15 C10 DOUBLE y 1.402 0.0148 1.402 0.0148 -RUM C15 C14 SINGLE y 1.392 0.0100 1.392 0.0100 -RUM C14 C13 DOUBLE y 1.375 0.0100 1.375 0.0100 -RUM C13 C12 SINGLE y 1.381 0.0100 1.381 0.0100 -RUM C12 C11 DOUBLE y 1.387 0.0100 1.387 0.0100 -RUM C11 C10 SINGLE y 1.386 0.0100 1.386 0.0100 -RUM C10 C9 SINGLE n 1.512 0.0100 1.512 0.0100 -RUM C9 N2 SINGLE n 1.475 0.0100 1.475 0.0100 -RUM N2 C1 SINGLE y 1.398 0.0141 1.398 0.0141 -RUM N2 C3 SINGLE y 1.382 0.0100 1.382 0.0100 -RUM C3 N4 DOUBLE y 1.338 0.0200 1.338 0.0200 -RUM N4 C5 SINGLE y 1.362 0.0100 1.362 0.0100 -RUM C5 C6 DOUBLE y 1.378 0.0116 1.378 0.0116 -RUM C6 C1 SINGLE y 1.380 0.0161 1.380 0.0161 -RUM C6 BR7 SINGLE n 1.897 0.0105 1.897 0.0105 -RUM C1 O8 DOUBLE n 1.242 0.0172 1.242 0.0172 -RUM C3 N18 SINGLE n 1.379 0.0200 1.379 0.0200 -RUM N18 C19 SINGLE n 1.469 0.0100 1.469 0.0100 -RUM N18 C23 SINGLE n 1.469 0.0100 1.469 0.0100 -RUM C23 C22 SINGLE n 1.538 0.0178 1.538 0.0178 -RUM C22 C21 SINGLE n 1.527 0.0100 1.527 0.0100 -RUM C22 N24 SINGLE n 1.470 0.0107 1.470 0.0107 -RUM C21 C20 SINGLE n 1.526 0.0100 1.526 0.0100 -RUM C20 C19 SINGLE n 1.512 0.0144 1.512 0.0144 -RUM C14 H14 SINGLE n 1.082 0.0130 0.941 0.0168 -RUM C13 H13 SINGLE n 1.082 0.0130 0.944 0.0150 -RUM C12 H12 SINGLE n 1.082 0.0130 0.944 0.0175 -RUM C11 H11 SINGLE n 1.082 0.0130 0.943 0.0173 -RUM C9 H9 SINGLE n 1.089 0.0100 0.977 0.0114 -RUM C9 H9A SINGLE n 1.089 0.0100 0.977 0.0114 -RUM C5 H5 SINGLE n 1.082 0.0130 0.946 0.0200 -RUM C23 H23 SINGLE n 1.089 0.0100 0.987 0.0100 -RUM C23 H23A SINGLE n 1.089 0.0100 0.987 0.0100 -RUM C22 H22 SINGLE n 1.089 0.0100 0.988 0.0199 -RUM N24 HN24 SINGLE n 1.036 0.0160 0.889 0.0200 -RUM N24 HN2A SINGLE n 1.036 0.0160 0.889 0.0200 -RUM C21 H21 SINGLE n 1.089 0.0100 0.987 0.0100 -RUM C21 H21A SINGLE n 1.089 0.0100 0.987 0.0100 -RUM C20 H20 SINGLE n 1.089 0.0100 0.987 0.0100 -RUM C20 H20A SINGLE n 1.089 0.0100 0.987 0.0100 -RUM C19 H19 SINGLE n 1.089 0.0100 0.970 0.0100 -RUM C19 H19A SINGLE n 1.089 0.0100 0.970 0.0100 +RUM N17 C16 TRIPLE n 1.143 0.0104 1.143 0.0104 +RUM C16 C15 SINGLE n 1.442 0.0100 1.442 0.0100 +RUM C15 C10 DOUBLE y 1.398 0.0103 1.398 0.0103 +RUM C15 C14 SINGLE y 1.396 0.0100 1.396 0.0100 +RUM C14 C13 DOUBLE y 1.379 0.0100 1.379 0.0100 +RUM C13 C12 SINGLE y 1.379 0.0100 1.379 0.0100 +RUM C12 C11 DOUBLE y 1.385 0.0100 1.385 0.0100 +RUM C11 C10 SINGLE y 1.387 0.0100 1.387 0.0100 +RUM C10 C9 SINGLE n 1.512 0.0100 1.512 0.0100 +RUM C9 N2 SINGLE n 1.476 0.0100 1.476 0.0100 +RUM N2 C1 SINGLE y 1.406 0.0100 1.406 0.0100 +RUM N2 C3 SINGLE y 1.383 0.0100 1.383 0.0100 +RUM C3 N4 DOUBLE y 1.341 0.0127 1.341 0.0127 +RUM N4 C5 SINGLE y 1.321 0.0100 1.321 0.0100 +RUM C5 C6 DOUBLE y 1.387 0.0100 1.387 0.0100 +RUM C6 C1 SINGLE y 1.382 0.0156 1.382 0.0156 +RUM C6 BR7 SINGLE n 1.893 0.0108 1.893 0.0108 +RUM C1 O8 DOUBLE n 1.238 0.0122 1.238 0.0122 +RUM C3 N18 SINGLE n 1.369 0.0200 1.369 0.0200 +RUM N18 C19 SINGLE n 1.463 0.0100 1.463 0.0100 +RUM N18 C23 SINGLE n 1.460 0.0101 1.460 0.0101 +RUM C23 C22 SINGLE n 1.538 0.0174 1.538 0.0174 +RUM C22 C21 SINGLE n 1.518 0.0100 1.518 0.0100 +RUM C22 N24 SINGLE n 1.459 0.0113 1.459 0.0113 +RUM C21 C20 SINGLE n 1.517 0.0136 1.517 0.0136 +RUM C20 C19 SINGLE n 1.513 0.0150 1.513 0.0150 +RUM C14 H14 SINGLE n 1.085 0.0150 0.943 0.0163 +RUM C13 H13 SINGLE n 1.085 0.0150 0.945 0.0183 +RUM C12 H12 SINGLE n 1.085 0.0150 0.944 0.0180 +RUM C11 H11 SINGLE n 1.085 0.0150 0.944 0.0143 +RUM C9 H9 SINGLE n 1.092 0.0100 0.979 0.0125 +RUM C9 H9A SINGLE n 1.092 0.0100 0.979 0.0125 +RUM C5 H5 SINGLE n 1.085 0.0150 0.944 0.0200 +RUM C23 H23 SINGLE n 1.092 0.0100 0.983 0.0160 +RUM C23 H23A SINGLE n 1.092 0.0100 0.983 0.0160 +RUM C22 H22 SINGLE n 1.092 0.0100 0.994 0.0100 +RUM N24 HN24 SINGLE n 1.018 0.0520 0.886 0.0200 +RUM N24 HN2A SINGLE n 1.018 0.0520 0.886 0.0200 +RUM C21 H21 SINGLE n 1.092 0.0100 0.984 0.0109 +RUM C21 H21A SINGLE n 1.092 0.0100 0.984 0.0109 +RUM C20 H20 SINGLE n 1.092 0.0100 0.986 0.0100 +RUM C20 H20A SINGLE n 1.092 0.0100 0.986 0.0100 +RUM C19 H19 SINGLE n 1.092 0.0100 0.970 0.0100 +RUM C19 H19A SINGLE n 1.092 0.0100 0.970 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -124,83 +172,84 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RUM N17 C16 C15 177.968 1.50 -RUM C16 C15 C10 120.164 1.54 -RUM C16 C15 C14 119.936 1.50 -RUM C10 C15 C14 119.900 1.50 -RUM C15 C14 C13 120.027 1.50 -RUM C15 C14 H14 120.053 1.50 -RUM C13 C14 H14 119.921 1.50 -RUM C14 C13 C12 120.228 1.50 -RUM C14 C13 H13 119.841 1.50 -RUM C12 C13 H13 119.931 1.50 -RUM C13 C12 C11 120.228 1.50 -RUM C13 C12 H12 119.931 1.50 -RUM C11 C12 H12 119.841 1.50 -RUM C12 C11 C10 120.986 1.50 -RUM C12 C11 H11 119.684 1.50 -RUM C10 C11 H11 119.331 1.50 -RUM C15 C10 C11 118.631 1.50 -RUM C15 C10 C9 120.766 1.50 -RUM C11 C10 C9 120.603 1.53 -RUM C10 C9 N2 113.143 1.57 -RUM C10 C9 H9 109.065 1.50 -RUM C10 C9 H9A 109.065 1.50 -RUM N2 C9 H9 108.883 1.50 -RUM N2 C9 H9A 108.883 1.50 -RUM H9 C9 H9A 107.859 1.50 -RUM C9 N2 C1 119.804 1.50 -RUM C9 N2 C3 120.172 1.83 -RUM C1 N2 C3 120.024 1.50 -RUM N2 C3 N4 121.805 1.50 -RUM N2 C3 N18 118.854 1.50 -RUM N4 C3 N18 119.341 1.50 -RUM C3 N4 C5 118.238 1.50 -RUM N4 C5 C6 121.301 1.50 -RUM N4 C5 H5 118.811 1.50 -RUM C6 C5 H5 119.888 1.50 -RUM C5 C6 C1 118.974 1.50 -RUM C5 C6 BR7 120.852 1.50 -RUM C1 C6 BR7 120.174 1.50 -RUM N2 C1 C6 119.658 2.98 -RUM N2 C1 O8 118.065 1.50 -RUM C6 C1 O8 122.277 3.00 -RUM C3 N18 C19 119.523 2.44 -RUM C3 N18 C23 119.523 2.44 -RUM C19 N18 C23 111.358 1.58 -RUM N18 C23 C22 110.258 1.51 -RUM N18 C23 H23 109.603 1.50 -RUM N18 C23 H23A 109.603 1.50 -RUM C22 C23 H23 109.558 1.50 -RUM C22 C23 H23A 109.558 1.50 -RUM H23 C23 H23A 108.194 1.50 -RUM C23 C22 C21 111.124 1.57 -RUM C23 C22 N24 111.865 2.42 -RUM C23 C22 H22 108.170 1.50 -RUM C21 C22 N24 110.671 1.99 -RUM C21 C22 H22 107.655 1.50 -RUM N24 C22 H22 108.113 1.50 -RUM C22 N24 HN24 109.984 3.00 -RUM C22 N24 HN2A 109.984 3.00 -RUM HN24 N24 HN2A 108.673 3.00 -RUM C22 C21 C20 110.796 1.50 -RUM C22 C21 H21 109.341 1.50 -RUM C22 C21 H21A 109.341 1.50 -RUM C20 C21 H21 109.588 1.50 -RUM C20 C21 H21A 109.588 1.50 -RUM H21 C21 H21A 108.076 1.50 -RUM C21 C20 C19 111.236 1.50 -RUM C21 C20 H20 109.460 1.50 -RUM C21 C20 H20A 109.460 1.50 -RUM C19 C20 H20 109.299 1.50 -RUM C19 C20 H20A 109.299 1.50 -RUM H20 C20 H20A 108.022 1.50 -RUM N18 C19 C20 110.032 1.50 -RUM N18 C19 H19 109.643 1.50 -RUM N18 C19 H19A 109.643 1.50 -RUM C20 C19 H19 109.573 1.50 -RUM C20 C19 H19A 109.573 1.50 -RUM H19 C19 H19A 108.202 1.50 +RUM N17 C16 C15 180.000 3.00 +RUM C16 C15 C10 119.529 1.50 +RUM C16 C15 C14 119.574 1.68 +RUM C10 C15 C14 120.897 1.50 +RUM C15 C14 C13 119.731 1.50 +RUM C15 C14 H14 120.217 1.50 +RUM C13 C14 H14 120.052 1.50 +RUM C14 C13 C12 120.162 1.50 +RUM C14 C13 H13 119.864 1.50 +RUM C12 C13 H13 119.974 1.50 +RUM C13 C12 C11 120.162 1.50 +RUM C13 C12 H12 119.974 1.50 +RUM C11 C12 H12 119.864 1.50 +RUM C12 C11 C10 120.883 1.50 +RUM C12 C11 H11 119.628 1.50 +RUM C10 C11 H11 119.489 1.50 +RUM C15 C10 C11 118.164 1.50 +RUM C15 C10 C9 119.567 1.50 +RUM C11 C10 C9 122.269 2.95 +RUM C10 C9 N2 113.165 2.29 +RUM C10 C9 H9 108.945 1.50 +RUM C10 C9 H9A 108.945 1.50 +RUM N2 C9 H9 108.801 1.50 +RUM N2 C9 H9A 108.801 1.50 +RUM H9 C9 H9A 107.956 1.50 +RUM C9 N2 C1 118.159 1.50 +RUM C9 N2 C3 121.769 1.50 +RUM C1 N2 C3 120.072 1.50 +RUM N2 C3 N4 121.741 1.50 +RUM N2 C3 N18 118.888 2.68 +RUM N4 C3 N18 119.371 1.50 +RUM C3 N4 C5 118.262 1.83 +RUM N4 C5 C6 121.282 1.50 +RUM N4 C5 H5 118.906 1.50 +RUM C6 C5 H5 119.813 1.50 +RUM C5 C6 C1 118.990 1.50 +RUM C5 C6 BR7 122.051 1.56 +RUM C1 C6 BR7 118.958 1.50 +RUM N2 C1 C6 119.653 3.00 +RUM N2 C1 O8 116.869 1.76 +RUM C6 C1 O8 123.478 1.50 +RUM C3 N18 C19 123.509 3.00 +RUM C3 N18 C23 123.509 3.00 +RUM C19 N18 C23 112.982 3.00 +RUM N18 C23 C22 110.732 1.50 +RUM N18 C23 H23 109.612 1.50 +RUM N18 C23 H23A 109.612 1.50 +RUM C22 C23 H23 109.449 1.50 +RUM C22 C23 H23A 109.449 1.50 +RUM H23 C23 H23A 108.063 1.50 +RUM C23 C22 C21 109.477 1.50 +RUM C23 C22 N24 112.180 1.54 +RUM C23 C22 H22 108.174 1.50 +RUM C21 C22 N24 110.542 1.50 +RUM C21 C22 H22 108.171 1.50 +RUM N24 C22 H22 108.172 1.50 +RUM C22 N24 HN24 109.379 3.00 +RUM C22 N24 HN2A 109.379 3.00 +RUM HN24 N24 HN2A 108.175 3.00 +RUM C22 C21 C20 110.633 1.80 +RUM C22 C21 H21 109.460 1.50 +RUM C22 C21 H21A 109.460 1.50 +RUM C20 C21 H21 109.683 1.50 +RUM C20 C21 H21A 109.683 1.50 +RUM H21 C21 H21A 108.064 1.50 +RUM C21 C20 C19 111.415 1.50 +RUM C21 C20 H20 109.322 1.50 +RUM C21 C20 H20A 109.322 1.50 +RUM C19 C20 H20 109.325 1.50 +RUM C19 C20 H20A 109.325 1.50 +RUM H20 C20 H20A 107.996 1.76 +RUM N18 C19 C20 110.166 1.50 +RUM N18 C19 H19 109.624 1.50 +RUM N18 C19 H19A 109.624 1.50 +RUM C20 C19 H19 109.551 1.50 +RUM C20 C19 H19A 109.551 1.50 +RUM H19 C19 H19A 108.210 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -211,29 +260,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RUM const_35 N2 C3 N4 C5 0.000 10.0 2 -RUM sp2_sp2_1 N2 C3 N18 C19 180.000 5.0 2 -RUM const_33 C6 C5 N4 C3 0.000 10.0 2 -RUM const_30 N4 C5 C6 BR7 180.000 10.0 2 -RUM const_28 O8 C1 C6 BR7 0.000 10.0 2 -RUM sp2_sp3_22 C3 N18 C23 C22 180.000 10.0 6 -RUM sp2_sp3_4 C3 N18 C19 C20 180.000 10.0 6 -RUM sp3_sp3_31 N24 C22 C23 N18 -60.000 10.0 3 -RUM sp3_sp3_37 C23 C22 N24 HN24 180.000 10.0 3 -RUM sp3_sp3_20 C20 C21 C22 N24 60.000 10.0 3 -RUM other_tor_1 N17 C16 C15 C10 90.000 10.0 1 -RUM sp3_sp3_10 C19 C20 C21 C22 60.000 10.0 3 -RUM sp3_sp3_1 N18 C19 C20 C21 -60.000 10.0 3 -RUM const_38 C13 C14 C15 C16 180.000 10.0 2 -RUM const_sp2_sp2_4 C9 C10 C15 C16 0.000 5.0 2 -RUM const_17 C12 C13 C14 C15 0.000 10.0 2 -RUM const_13 C11 C12 C13 C14 0.000 10.0 2 -RUM const_sp2_sp2_9 C10 C11 C12 C13 0.000 5.0 2 -RUM const_sp2_sp2_7 C9 C10 C11 C12 180.000 5.0 2 -RUM sp2_sp3_8 C15 C10 C9 N2 -90.000 10.0 6 -RUM sp2_sp3_14 C1 N2 C9 C10 -90.000 10.0 6 -RUM const_42 N4 C3 N2 C9 180.000 10.0 2 -RUM const_24 O8 C1 N2 C9 0.000 10.0 2 +RUM const_0 N2 C3 N4 C5 0.000 0.0 1 +RUM sp2_sp2_1 N2 C3 N18 C19 180.000 5.0 2 +RUM const_1 C6 C5 N4 C3 0.000 0.0 1 +RUM const_2 N4 C5 C6 BR7 180.000 0.0 1 +RUM const_3 O8 C1 C6 BR7 0.000 0.0 1 +RUM sp2_sp3_1 C3 N18 C23 C22 180.000 20.0 6 +RUM sp2_sp3_2 C3 N18 C19 C20 180.000 20.0 6 +RUM sp3_sp3_1 N24 C22 C23 N18 -60.000 10.0 3 +RUM sp3_sp3_2 C23 C22 N24 HN24 180.000 10.0 3 +RUM sp3_sp3_3 C20 C21 C22 N24 60.000 10.0 3 +RUM sp3_sp3_4 C19 C20 C21 C22 60.000 10.0 3 +RUM sp3_sp3_5 N18 C19 C20 C21 -60.000 10.0 3 +RUM const_4 C13 C14 C15 C16 180.000 0.0 1 +RUM const_5 C9 C10 C15 C16 0.000 0.0 1 +RUM const_6 C12 C13 C14 C15 0.000 0.0 1 +RUM const_7 C11 C12 C13 C14 0.000 0.0 1 +RUM const_8 C10 C11 C12 C13 0.000 0.0 1 +RUM const_9 C9 C10 C11 C12 180.000 0.0 1 +RUM sp2_sp3_3 C15 C10 C9 N2 -90.000 20.0 6 +RUM sp2_sp3_4 C1 N2 C9 C10 -90.000 20.0 6 +RUM const_10 N4 C3 N2 C9 180.000 0.0 1 +RUM const_11 O8 C1 N2 C9 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -242,54 +291,85 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -RUM chir_1 C22 N24 C23 C21 negative +RUM chir_1 C22 N24 C23 C21 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RUM plan-1 BR7 0.020 -RUM plan-1 C1 0.020 -RUM plan-1 C3 0.020 -RUM plan-1 C5 0.020 -RUM plan-1 C6 0.020 -RUM plan-1 C9 0.020 -RUM plan-1 H5 0.020 -RUM plan-1 N18 0.020 -RUM plan-1 N2 0.020 -RUM plan-1 N4 0.020 -RUM plan-1 O8 0.020 -RUM plan-2 C10 0.020 -RUM plan-2 C11 0.020 -RUM plan-2 C12 0.020 -RUM plan-2 C13 0.020 -RUM plan-2 C14 0.020 -RUM plan-2 C15 0.020 -RUM plan-2 C16 0.020 -RUM plan-2 C9 0.020 -RUM plan-2 H11 0.020 -RUM plan-2 H12 0.020 -RUM plan-2 H13 0.020 -RUM plan-2 H14 0.020 +RUM plan-1 BR7 0.020 +RUM plan-1 C1 0.020 +RUM plan-1 C3 0.020 +RUM plan-1 C5 0.020 +RUM plan-1 C6 0.020 +RUM plan-1 C9 0.020 +RUM plan-1 H5 0.020 +RUM plan-1 N18 0.020 +RUM plan-1 N2 0.020 +RUM plan-1 N4 0.020 +RUM plan-1 O8 0.020 +RUM plan-2 C10 0.020 +RUM plan-2 C11 0.020 +RUM plan-2 C12 0.020 +RUM plan-2 C13 0.020 +RUM plan-2 C14 0.020 +RUM plan-2 C15 0.020 +RUM plan-2 C16 0.020 +RUM plan-2 C9 0.020 +RUM plan-2 H11 0.020 +RUM plan-2 H12 0.020 +RUM plan-2 H13 0.020 +RUM plan-2 H14 0.020 +RUM plan-3 C19 0.020 +RUM plan-3 C23 0.020 +RUM plan-3 C3 0.020 +RUM plan-3 N18 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RUM ring-1 N2 YES +RUM ring-1 C3 YES +RUM ring-1 N4 YES +RUM ring-1 C5 YES +RUM ring-1 C6 YES +RUM ring-1 C1 YES +RUM ring-2 N18 NO +RUM ring-2 C23 NO +RUM ring-2 C22 NO +RUM ring-2 C21 NO +RUM ring-2 C20 NO +RUM ring-2 C19 NO +RUM ring-3 C15 YES +RUM ring-3 C14 YES +RUM ring-3 C13 YES +RUM ring-3 C12 YES +RUM ring-3 C11 YES +RUM ring-3 C10 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -RUM SMILES ACDLabs 10.04 N#Cc1ccccc1CN3C(=O)C(Br)=CN=C3N2CC(N)CCC2 -RUM SMILES_CANONICAL CACTVS 3.341 N[C@@H]1CCCN(C1)C2=NC=C(Br)C(=O)N2Cc3ccccc3C#N -RUM SMILES CACTVS 3.341 N[CH]1CCCN(C1)C2=NC=C(Br)C(=O)N2Cc3ccccc3C#N -RUM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)CN2C(=O)C(=CN=C2N3CCC[C@H](C3)N)Br)C#N -RUM SMILES "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)CN2C(=O)C(=CN=C2N3CCCC(C3)N)Br)C#N -RUM InChI InChI 1.03 InChI=1S/C17H18BrN5O/c18-15-9-21-17(22-7-3-6-14(20)11-22)23(16(15)24)10-13-5-2-1-4-12(13)8-19/h1-2,4-5,9,14H,3,6-7,10-11,20H2/t14-/m1/s1 -RUM InChIKey InChI 1.03 GGCILSXUAHLDMF-CQSZACIVSA-N +RUM SMILES ACDLabs 10.04 "N#Cc1ccccc1CN3C(=O)C(Br)=CN=C3N2CC(N)CCC2" +RUM SMILES_CANONICAL CACTVS 3.341 "N[C@@H]1CCCN(C1)C2=NC=C(Br)C(=O)N2Cc3ccccc3C#N" +RUM SMILES CACTVS 3.341 "N[CH]1CCCN(C1)C2=NC=C(Br)C(=O)N2Cc3ccccc3C#N" +RUM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)CN2C(=O)C(=CN=C2N3CCC[C@H](C3)N)Br)C#N" +RUM SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)CN2C(=O)C(=CN=C2N3CCCC(C3)N)Br)C#N" +RUM InChI InChI 1.03 "InChI=1S/C17H18BrN5O/c18-15-9-21-17(22-7-3-6-14(20)11-22)23(16(15)24)10-13-5-2-1-4-12(13)8-19/h1-2,4-5,9,14H,3,6-7,10-11,20H2/t14-/m1/s1" +RUM InChIKey InChI 1.03 GGCILSXUAHLDMF-CQSZACIVSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RUM acedrg 243 "dictionary generator" -RUM acedrg_database 11 "data source" -RUM rdkit 2017.03.2 "Chemoinformatics tool" -RUM refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RUM acedrg 326 "dictionary generator" +RUM acedrg_database 12 "data source" +RUM rdkit 2023.03.3 "Chemoinformatics tool" +RUM servalcat 0.4.120 'optimization tool' diff --git a/r/RVZ.cif b/r/RVZ.cif index 7cc2213dc..690115231 100644 --- a/r/RVZ.cif +++ b/r/RVZ.cif @@ -7,103 +7,145 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RVZ RVZ 2-azanyl-6-(1~{H}-imidazol-2-ylmethylsulfanyl)-4-phenyl-pyridine-3,5-dicarbonitrile NON-POLYMER 36 24 . +RVZ RVZ "2-azanyl-6-(1~{H}-imidazol-2-ylmethylsulfanyl)-4-phenyl-pyridine-3,5-dicarbonitrile" NON-POLYMER 36 24 . data_comp_RVZ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RVZ C10 C CR16 0 20.175 178.050 157.800 -RVZ C13 C CR6 0 22.202 173.300 157.970 -RVZ C21 C CR15 0 22.831 172.886 153.397 -RVZ C22 C CR15 0 21.617 172.459 153.777 -RVZ C02 C CR6 0 20.643 171.801 159.694 -RVZ C03 C CR6 0 20.303 173.161 159.463 -RVZ C04 C CSP 0 19.161 173.707 160.135 -RVZ C06 C CR6 0 21.096 173.931 158.583 -RVZ C07 C CR6 0 20.776 175.362 158.312 -RVZ C08 C CR16 0 20.138 175.745 157.131 -RVZ C09 C CR16 0 19.840 177.079 156.879 -RVZ C11 C CR16 0 20.808 177.693 158.975 -RVZ C12 C CR16 0 21.106 176.360 159.230 -RVZ C14 C CSP 0 23.059 174.012 157.061 -RVZ C16 C CR6 0 22.465 171.936 158.260 -RVZ C18 C CH2 0 23.680 170.369 155.875 -RVZ C19 C CR5 0 23.045 171.322 154.926 -RVZ N01 N NH2 0 19.926 171.019 160.520 -RVZ N05 N NSP 0 18.217 174.143 160.625 -RVZ N15 N NSP 0 23.822 174.563 156.397 -RVZ N20 N NR5 0 23.734 172.164 154.127 -RVZ N23 N NRD5 0 21.743 171.476 154.738 -RVZ N24 N NRD6 0 21.702 171.230 159.094 -RVZ S17 S S2 0 23.825 171.051 157.543 -RVZ H1 H H 0 19.973 178.956 157.628 -RVZ H2 H H 0 23.044 173.551 152.755 -RVZ H3 H H 0 20.797 172.777 153.443 -RVZ H4 H H 0 19.904 175.086 156.495 -RVZ H5 H H 0 19.408 177.320 156.077 -RVZ H6 H H 0 21.038 178.355 159.606 -RVZ H7 H H 0 21.539 176.125 160.036 -RVZ H8 H H 0 24.569 170.132 155.551 -RVZ H9 H H 0 23.152 169.550 155.913 -RVZ H10 H H 0 19.482 170.335 160.198 -RVZ H11 H H 0 19.905 171.195 161.379 -RVZ H12 H H 0 24.618 172.222 154.097 +RVZ C10 C1 C CR16 0 -5.580 0.116 0.442 +RVZ C13 C2 C CR6 0 -0.395 -0.170 0.582 +RVZ C21 C3 C CR15 0 5.198 3.251 -0.524 +RVZ C22 C4 C CR15 0 6.273 2.544 -0.191 +RVZ C02 C5 C CR6 0 0.305 -2.584 -0.513 +RVZ C03 C6 C CR6 0 -1.069 -2.224 -0.462 +RVZ C04 C7 C CSP 0 -2.033 -3.156 -0.961 +RVZ C06 C8 C CR6 0 -1.435 -0.956 0.042 +RVZ C07 C9 C CR6 0 -2.866 -0.539 0.172 +RVZ C08 C10 C CR16 0 -3.745 -0.613 -0.910 +RVZ C09 C11 C CR16 0 -5.077 -0.252 -0.782 +RVZ C11 C12 C CR16 0 -4.752 0.143 1.537 +RVZ C12 C13 C CR16 0 -3.417 -0.209 1.413 +RVZ C14 C14 C CSP 0 -0.632 1.148 1.111 +RVZ C16 C15 C CR6 0 0.939 -0.580 0.436 +RVZ C18 C16 C CH2 0 3.734 0.011 0.259 +RVZ C19 C17 C CR5 0 4.582 1.206 0.006 +RVZ N01 N1 N NH2 0 0.730 -3.757 -1.014 +RVZ N05 N2 N NSP 0 -2.804 -3.900 -1.359 +RVZ N15 N3 N NSP 0 -0.824 2.194 1.530 +RVZ N20 N4 N NH1 0 4.125 2.407 -0.403 +RVZ N23 N5 N N20 0 5.905 1.258 0.145 +RVZ N24 N6 N N20 0 1.263 -1.765 -0.053 +RVZ S17 S1 S S2 0 2.169 0.510 1.062 +RVZ H1 H1 H H 0 -6.491 0.348 0.530 +RVZ H2 H2 H H 0 5.166 4.145 -0.791 +RVZ H3 H3 H H 0 7.155 2.867 -0.184 +RVZ H4 H4 H H 0 -3.410 -0.843 -1.763 +RVZ H5 H5 H H 0 -5.643 -0.272 -1.536 +RVZ H6 H6 H H 0 -5.094 0.395 2.379 +RVZ H7 H7 H H 0 -2.859 -0.178 2.174 +RVZ H8 H8 H H 0 4.213 -0.616 0.833 +RVZ H9 H9 H H 0 3.546 -0.437 -0.586 +RVZ H10 H10 H H 0 1.588 -3.938 -1.021 +RVZ H11 H11 H H 0 0.184 -4.355 -1.339 +RVZ H12 H12 H H 0 3.288 2.598 -0.555 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RVZ C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +RVZ C13 C[6a](C[6a]C[6a]2)(C[6a]N[6a]S)(CN){1|C<2>,3|C<3>} +RVZ C21 C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<4>} +RVZ C22 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +RVZ C02 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|S<2>,2|C<3>} +RVZ C03 C[6a](C[6a]C[6a]2)(C[6a]N[6a]N)(CN){1|C<2>,3|C<3>} +RVZ C04 C(C[6a]C[6a]2)(N) +RVZ C06 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)2{1|N<2>,1|N<3>,1|S<2>,2|C<3>,2|H<1>} +RVZ C07 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{2|C<2>,2|H<1>,3|C<3>} +RVZ C08 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +RVZ C09 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +RVZ C11 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +RVZ C12 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +RVZ C14 C(C[6a]C[6a]2)(N) +RVZ C16 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC){1|N<3>,2|C<3>} +RVZ C18 C(C[5a]N[5a]2)(SC[6a])(H)2 +RVZ C19 C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CHHS){2|H<1>} +RVZ N01 N(C[6a]C[6a]N[6a])(H)2 +RVZ N05 N(CC[6a]) +RVZ N15 N(CC[6a]) +RVZ N20 N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>} +RVZ N23 N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){2|H<1>} +RVZ N24 N[6a](C[6a]C[6a]N)(C[6a]C[6a]S){1|C<3>,2|C<2>} +RVZ S17 S(C[6a]C[6a]N[6a])(CC[5a]HH) +RVZ H1 H(C[6a]C[6a]2) +RVZ H2 H(C[5a]C[5a]N[5a]) +RVZ H3 H(C[5a]C[5a]N[5a]) +RVZ H4 H(C[6a]C[6a]2) +RVZ H5 H(C[6a]C[6a]2) +RVZ H6 H(C[6a]C[6a]2) +RVZ H7 H(C[6a]C[6a]2) +RVZ H8 H(CC[5a]HS) +RVZ H9 H(CC[5a]HS) +RVZ H10 H(NC[6a]H) +RVZ H11 H(NC[6a]H) +RVZ H12 H(N[5a]C[5a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RVZ C21 C22 DOUBLE y 1.342 0.0105 1.342 0.0105 -RVZ C21 N20 SINGLE y 1.366 0.0100 1.366 0.0100 -RVZ C22 N23 SINGLE y 1.381 0.0100 1.381 0.0100 -RVZ C19 N20 SINGLE y 1.348 0.0148 1.348 0.0148 -RVZ C19 N23 DOUBLE y 1.325 0.0100 1.325 0.0100 -RVZ C18 C19 SINGLE n 1.487 0.0100 1.487 0.0100 -RVZ C18 S17 SINGLE n 1.809 0.0191 1.809 0.0191 -RVZ C16 S17 SINGLE n 1.772 0.0127 1.772 0.0127 -RVZ C14 N15 TRIPLE n 1.149 0.0200 1.149 0.0200 -RVZ C13 C14 SINGLE n 1.436 0.0100 1.436 0.0100 -RVZ C13 C16 DOUBLE y 1.412 0.0116 1.412 0.0116 -RVZ C16 N24 SINGLE y 1.325 0.0125 1.325 0.0125 +RVZ C21 C22 DOUBLE y 1.325 0.0200 1.325 0.0200 +RVZ C21 N20 SINGLE y 1.370 0.0123 1.370 0.0123 +RVZ C22 N23 SINGLE y 1.379 0.0100 1.379 0.0100 +RVZ C19 N20 SINGLE y 1.349 0.0121 1.349 0.0121 +RVZ C19 N23 DOUBLE y 1.336 0.0200 1.336 0.0200 +RVZ C18 C19 SINGLE n 1.486 0.0100 1.486 0.0100 +RVZ C18 S17 SINGLE n 1.826 0.0125 1.826 0.0125 +RVZ C16 S17 SINGLE n 1.756 0.0100 1.756 0.0100 +RVZ C14 N15 TRIPLE n 1.143 0.0104 1.143 0.0104 +RVZ C13 C14 SINGLE n 1.439 0.0100 1.439 0.0100 +RVZ C13 C16 DOUBLE y 1.404 0.0100 1.404 0.0100 +RVZ C16 N24 SINGLE y 1.321 0.0100 1.321 0.0100 RVZ C08 C09 SINGLE y 1.386 0.0100 1.386 0.0100 -RVZ C07 C08 DOUBLE y 1.392 0.0100 1.392 0.0100 -RVZ C13 C06 SINGLE y 1.409 0.0100 1.409 0.0100 -RVZ C02 N24 DOUBLE y 1.339 0.0100 1.339 0.0100 -RVZ C10 C09 DOUBLE y 1.376 0.0114 1.376 0.0114 -RVZ C02 C03 SINGLE y 1.415 0.0100 1.415 0.0100 -RVZ C02 N01 SINGLE n 1.343 0.0100 1.343 0.0100 -RVZ C03 C06 DOUBLE y 1.409 0.0100 1.409 0.0100 -RVZ C06 C07 SINGLE n 1.490 0.0100 1.490 0.0100 -RVZ C03 C04 SINGLE n 1.431 0.0100 1.431 0.0100 -RVZ C07 C12 SINGLE y 1.392 0.0100 1.392 0.0100 -RVZ C10 C11 SINGLE y 1.376 0.0124 1.376 0.0124 -RVZ C04 N05 TRIPLE n 1.149 0.0200 1.149 0.0200 +RVZ C07 C08 DOUBLE y 1.393 0.0106 1.393 0.0106 +RVZ C13 C06 SINGLE y 1.408 0.0100 1.408 0.0100 +RVZ C02 N24 DOUBLE y 1.340 0.0100 1.340 0.0100 +RVZ C10 C09 DOUBLE y 1.376 0.0130 1.376 0.0130 +RVZ C02 C03 SINGLE y 1.416 0.0100 1.416 0.0100 +RVZ C02 N01 SINGLE n 1.340 0.0100 1.340 0.0100 +RVZ C03 C06 DOUBLE y 1.408 0.0100 1.408 0.0100 +RVZ C06 C07 SINGLE n 1.487 0.0100 1.487 0.0100 +RVZ C03 C04 SINGLE n 1.429 0.0100 1.429 0.0100 +RVZ C07 C12 SINGLE y 1.393 0.0106 1.393 0.0106 +RVZ C10 C11 SINGLE y 1.376 0.0151 1.376 0.0151 +RVZ C04 N05 TRIPLE n 1.143 0.0104 1.143 0.0104 RVZ C11 C12 DOUBLE y 1.386 0.0100 1.386 0.0100 -RVZ C10 H1 SINGLE n 1.082 0.0130 0.944 0.0161 -RVZ C21 H2 SINGLE n 1.082 0.0130 0.949 0.0200 -RVZ C22 H3 SINGLE n 1.082 0.0130 0.941 0.0200 -RVZ C08 H4 SINGLE n 1.082 0.0130 0.945 0.0170 -RVZ C09 H5 SINGLE n 1.082 0.0130 0.943 0.0180 -RVZ C11 H6 SINGLE n 1.082 0.0130 0.943 0.0180 -RVZ C12 H7 SINGLE n 1.082 0.0130 0.945 0.0170 -RVZ C18 H8 SINGLE n 1.089 0.0100 0.975 0.0100 -RVZ C18 H9 SINGLE n 1.089 0.0100 0.975 0.0100 -RVZ N01 H10 SINGLE n 1.016 0.0100 0.877 0.0200 -RVZ N01 H11 SINGLE n 1.016 0.0100 0.877 0.0200 -RVZ N20 H12 SINGLE n 1.016 0.0100 0.887 0.0200 +RVZ C10 H1 SINGLE n 1.085 0.0150 0.944 0.0170 +RVZ C21 H2 SINGLE n 1.085 0.0150 0.933 0.0185 +RVZ C22 H3 SINGLE n 1.085 0.0150 0.939 0.0195 +RVZ C08 H4 SINGLE n 1.085 0.0150 0.945 0.0176 +RVZ C09 H5 SINGLE n 1.085 0.0150 0.943 0.0175 +RVZ C11 H6 SINGLE n 1.085 0.0150 0.943 0.0175 +RVZ C12 H7 SINGLE n 1.085 0.0150 0.945 0.0176 +RVZ C18 H8 SINGLE n 1.092 0.0100 0.975 0.0100 +RVZ C18 H9 SINGLE n 1.092 0.0100 0.975 0.0100 +RVZ N01 H10 SINGLE n 1.013 0.0120 0.875 0.0200 +RVZ N01 H11 SINGLE n 1.013 0.0120 0.875 0.0200 +RVZ N20 H12 SINGLE n 1.013 0.0120 0.871 0.0200 loop_ _chem_comp_angle.comp_id @@ -112,65 +154,65 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RVZ C09 C10 C11 119.915 1.50 -RVZ C09 C10 H1 120.043 1.50 -RVZ C11 C10 H1 120.043 1.50 -RVZ C14 C13 C16 119.276 1.50 -RVZ C14 C13 C06 120.794 1.71 -RVZ C16 C13 C06 119.931 1.50 -RVZ C22 C21 N20 105.964 1.50 -RVZ C22 C21 H2 128.227 2.17 -RVZ N20 C21 H2 125.809 2.78 -RVZ C21 C22 N23 110.119 1.50 -RVZ C21 C22 H3 125.396 1.50 -RVZ N23 C22 H3 124.484 1.50 -RVZ N24 C02 C03 121.014 1.50 -RVZ N24 C02 N01 117.228 1.55 -RVZ C03 C02 N01 121.758 1.50 -RVZ C02 C03 C06 119.931 1.50 -RVZ C02 C03 C04 118.367 1.50 -RVZ C06 C03 C04 121.703 1.71 -RVZ C03 C04 N05 177.968 1.50 -RVZ C13 C06 C03 118.878 1.50 -RVZ C13 C06 C07 120.561 1.76 -RVZ C03 C06 C07 120.561 1.76 -RVZ C08 C07 C06 121.096 1.85 -RVZ C08 C07 C12 117.808 1.50 -RVZ C06 C07 C12 121.096 1.85 -RVZ C09 C08 C07 120.887 1.50 -RVZ C09 C08 H4 119.636 1.50 -RVZ C07 C08 H4 119.477 1.50 -RVZ C08 C09 C10 120.251 1.50 -RVZ C08 C09 H5 119.823 1.50 -RVZ C10 C09 H5 119.926 1.50 -RVZ C10 C11 C12 120.251 1.50 -RVZ C10 C11 H6 119.926 1.50 -RVZ C12 C11 H6 119.823 1.50 -RVZ C07 C12 C11 120.887 1.50 -RVZ C07 C12 H7 119.477 1.50 -RVZ C11 C12 H7 119.636 1.50 -RVZ N15 C14 C13 177.968 1.50 -RVZ S17 C16 C13 120.848 2.83 -RVZ S17 C16 N24 117.401 3.00 -RVZ C13 C16 N24 121.751 1.50 -RVZ C19 C18 S17 112.759 2.27 -RVZ C19 C18 H8 109.564 1.50 -RVZ C19 C18 H9 109.564 1.50 -RVZ S17 C18 H8 109.066 1.50 -RVZ S17 C18 H9 109.066 1.50 -RVZ H8 C18 H9 107.811 1.50 -RVZ N20 C19 N23 110.127 1.50 -RVZ N20 C19 C18 124.080 1.50 -RVZ N23 C19 C18 125.793 1.50 -RVZ C02 N01 H10 119.860 1.50 -RVZ C02 N01 H11 119.860 1.50 -RVZ H10 N01 H11 120.280 1.85 -RVZ C21 N20 C19 107.640 1.50 -RVZ C21 N20 H12 127.491 2.75 -RVZ C19 N20 H12 124.869 2.25 -RVZ C22 N23 C19 106.149 1.50 -RVZ C16 N24 C02 118.496 1.50 -RVZ C18 S17 C16 120.000 3.00 +RVZ C09 C10 C11 119.917 1.50 +RVZ C09 C10 H1 120.041 1.50 +RVZ C11 C10 H1 120.041 1.50 +RVZ C14 C13 C16 119.003 1.50 +RVZ C14 C13 C06 120.922 1.50 +RVZ C16 C13 C06 120.075 2.35 +RVZ C22 C21 N20 105.990 1.50 +RVZ C22 C21 H2 127.715 3.00 +RVZ N20 C21 H2 126.294 3.00 +RVZ C21 C22 N23 109.687 1.50 +RVZ C21 C22 H3 125.444 1.50 +RVZ N23 C22 H3 124.869 1.70 +RVZ N24 C02 C03 120.996 1.50 +RVZ N24 C02 N01 117.311 2.17 +RVZ C03 C02 N01 121.693 1.50 +RVZ C02 C03 C06 119.877 1.50 +RVZ C02 C03 C04 118.434 1.50 +RVZ C06 C03 C04 121.690 1.50 +RVZ C03 C04 N05 180.000 3.00 +RVZ C13 C06 C03 118.615 1.50 +RVZ C13 C06 C07 120.692 1.57 +RVZ C03 C06 C07 120.692 1.57 +RVZ C08 C07 C06 121.076 1.50 +RVZ C08 C07 C12 117.847 1.50 +RVZ C06 C07 C12 121.076 1.50 +RVZ C09 C08 C07 120.853 1.50 +RVZ C09 C08 H4 119.647 1.50 +RVZ C07 C08 H4 119.500 1.50 +RVZ C08 C09 C10 120.265 1.50 +RVZ C08 C09 H5 119.807 1.50 +RVZ C10 C09 H5 119.929 1.50 +RVZ C10 C11 C12 120.265 1.50 +RVZ C10 C11 H6 119.929 1.50 +RVZ C12 C11 H6 119.807 1.50 +RVZ C07 C12 C11 120.853 1.50 +RVZ C07 C12 H7 119.500 1.50 +RVZ C11 C12 H7 119.647 1.50 +RVZ N15 C14 C13 180.000 3.00 +RVZ S17 C16 C13 118.653 1.50 +RVZ S17 C16 N24 119.061 3.00 +RVZ C13 C16 N24 122.286 1.50 +RVZ C19 C18 S17 111.666 3.00 +RVZ C19 C18 H8 109.529 1.50 +RVZ C19 C18 H9 109.529 1.50 +RVZ S17 C18 H8 109.634 1.50 +RVZ S17 C18 H9 109.634 1.50 +RVZ H8 C18 H9 107.907 1.50 +RVZ N20 C19 N23 110.088 1.50 +RVZ N20 C19 C18 124.906 1.50 +RVZ N23 C19 C18 125.006 3.00 +RVZ C02 N01 H10 119.897 3.00 +RVZ C02 N01 H11 119.897 3.00 +RVZ H10 N01 H11 120.206 3.00 +RVZ C21 N20 C19 107.872 1.50 +RVZ C21 N20 H12 127.074 3.00 +RVZ C19 N20 H12 125.055 3.00 +RVZ C22 N23 C19 106.363 1.50 +RVZ C16 N24 C02 118.150 1.50 +RVZ C18 S17 C16 101.757 1.81 loop_ _chem_comp_tor.comp_id @@ -182,30 +224,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RVZ const_17 C08 C09 C10 C11 0.000 10.0 2 -RVZ const_57 C09 C10 C11 C12 0.000 10.0 2 -RVZ const_33 C10 C11 C12 C07 0.000 10.0 2 -RVZ const_sp2_sp2_6 S17 C16 N24 C02 180.000 5.0 2 -RVZ sp2_sp2_1 C13 C16 S17 C18 180.000 5.0 2 -RVZ sp2_sp3_2 N20 C19 C18 S17 -90.000 10.0 6 -RVZ sp3_sp3_1 C19 C18 S17 C16 180.000 10.0 3 -RVZ const_47 C18 C19 N20 C21 180.000 10.0 2 -RVZ const_44 C18 C19 N23 C22 180.000 10.0 2 -RVZ other_tor_1 N15 C14 C13 C16 90.000 10.0 1 -RVZ const_sp2_sp2_4 C14 C13 C16 S17 0.000 5.0 2 -RVZ const_54 C03 C06 C13 C14 180.000 10.0 2 -RVZ const_49 C22 C21 N20 C19 0.000 10.0 2 -RVZ const_37 N20 C21 C22 N23 0.000 10.0 2 -RVZ const_41 C21 C22 N23 C19 0.000 10.0 2 -RVZ sp2_sp2_5 N24 C02 N01 H10 0.000 5.0 2 -RVZ const_sp2_sp2_8 N01 C02 N24 C16 180.000 5.0 2 -RVZ const_12 N01 C02 C03 C04 0.000 10.0 2 -RVZ other_tor_3 N05 C04 C03 C02 90.000 10.0 1 -RVZ const_15 C04 C03 C06 C13 180.000 10.0 2 -RVZ sp2_sp2_7 C13 C06 C07 C08 180.000 5.0 2 -RVZ const_29 C08 C07 C12 C11 0.000 10.0 2 -RVZ const_27 C06 C07 C08 C09 180.000 10.0 2 -RVZ const_21 C07 C08 C09 C10 0.000 10.0 2 +RVZ const_0 C08 C09 C10 C11 0.000 0.0 1 +RVZ const_1 C09 C10 C11 C12 0.000 0.0 1 +RVZ const_2 C10 C11 C12 C07 0.000 0.0 1 +RVZ const_3 S17 C16 N24 C02 180.000 0.0 1 +RVZ sp2_sp2_1 C13 C16 S17 C18 180.000 5.0 2 +RVZ sp2_sp3_1 N20 C19 C18 S17 -90.000 20.0 6 +RVZ sp2_sp3_2 C19 C18 S17 C16 180.000 20.0 3 +RVZ const_4 C18 C19 N20 C21 180.000 0.0 1 +RVZ const_5 C18 C19 N23 C22 180.000 0.0 1 +RVZ const_6 C14 C13 C16 S17 0.000 0.0 1 +RVZ const_7 C03 C06 C13 C14 180.000 0.0 1 +RVZ const_8 C22 C21 N20 C19 0.000 0.0 1 +RVZ const_9 N20 C21 C22 N23 0.000 0.0 1 +RVZ const_10 C21 C22 N23 C19 0.000 0.0 1 +RVZ sp2_sp2_2 N24 C02 N01 H10 0.000 5.0 2 +RVZ const_11 N01 C02 N24 C16 180.000 0.0 1 +RVZ const_12 N01 C02 C03 C04 0.000 0.0 1 +RVZ const_13 C04 C03 C06 C13 180.000 0.0 1 +RVZ sp2_sp2_3 C13 C06 C07 C08 180.000 5.0 2 +RVZ const_14 C08 C07 C12 C11 0.000 0.0 1 +RVZ const_15 C06 C07 C08 C09 180.000 0.0 1 +RVZ const_16 C07 C08 C09 C10 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -219,11 +259,11 @@ RVZ plan-1 C09 0.020 RVZ plan-1 C10 0.020 RVZ plan-1 C11 0.020 RVZ plan-1 C12 0.020 -RVZ plan-1 H1 0.020 -RVZ plan-1 H4 0.020 -RVZ plan-1 H5 0.020 -RVZ plan-1 H6 0.020 -RVZ plan-1 H7 0.020 +RVZ plan-1 H1 0.020 +RVZ plan-1 H4 0.020 +RVZ plan-1 H5 0.020 +RVZ plan-1 H6 0.020 +RVZ plan-1 H7 0.020 RVZ plan-2 C02 0.020 RVZ plan-2 C03 0.020 RVZ plan-2 C04 0.020 @@ -240,8 +280,8 @@ RVZ plan-3 C19 0.020 RVZ plan-3 C21 0.020 RVZ plan-3 C22 0.020 RVZ plan-3 H12 0.020 -RVZ plan-3 H2 0.020 -RVZ plan-3 H3 0.020 +RVZ plan-3 H2 0.020 +RVZ plan-3 H3 0.020 RVZ plan-3 N20 0.020 RVZ plan-3 N23 0.020 RVZ plan-4 C02 0.020 @@ -249,25 +289,48 @@ RVZ plan-4 H10 0.020 RVZ plan-4 H11 0.020 RVZ plan-4 N01 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RVZ ring-1 C10 YES +RVZ ring-1 C07 YES +RVZ ring-1 C08 YES +RVZ ring-1 C09 YES +RVZ ring-1 C11 YES +RVZ ring-1 C12 YES +RVZ ring-2 C13 YES +RVZ ring-2 C02 YES +RVZ ring-2 C03 YES +RVZ ring-2 C06 YES +RVZ ring-2 C16 YES +RVZ ring-2 N24 YES +RVZ ring-3 C21 YES +RVZ ring-3 C22 YES +RVZ ring-3 C19 YES +RVZ ring-3 N20 YES +RVZ ring-3 N23 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -RVZ InChI InChI 1.03 InChI=1S/C17H12N6S/c18-8-12-15(11-4-2-1-3-5-11)13(9-19)17(23-16(12)20)24-10-14-21-6-7-22-14/h1-7H,10H2,(H2,20,23)(H,21,22) -RVZ InChIKey InChI 1.03 MUJWBVGOOQHTTJ-UHFFFAOYSA-N -RVZ SMILES_CANONICAL CACTVS 3.385 Nc1nc(SCc2[nH]ccn2)c(C#N)c(c3ccccc3)c1C#N -RVZ SMILES CACTVS 3.385 Nc1nc(SCc2[nH]ccn2)c(C#N)c(c3ccccc3)c1C#N -RVZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1ccc(cc1)c2c(c(nc(c2C#N)SCc3[nH]ccn3)N)C#N -RVZ SMILES "OpenEye OEToolkits" 2.0.7 c1ccc(cc1)c2c(c(nc(c2C#N)SCc3[nH]ccn3)N)C#N +RVZ InChI InChI 1.03 "InChI=1S/C17H12N6S/c18-8-12-15(11-4-2-1-3-5-11)13(9-19)17(23-16(12)20)24-10-14-21-6-7-22-14/h1-7H,10H2,(H2,20,23)(H,21,22)" +RVZ InChIKey InChI 1.03 MUJWBVGOOQHTTJ-UHFFFAOYSA-N +RVZ SMILES_CANONICAL CACTVS 3.385 "Nc1nc(SCc2[nH]ccn2)c(C#N)c(c3ccccc3)c1C#N" +RVZ SMILES CACTVS 3.385 "Nc1nc(SCc2[nH]ccn2)c(C#N)c(c3ccccc3)c1C#N" +RVZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2c(c(nc(c2C#N)SCc3[nH]ccn3)N)C#N" +RVZ SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2c(c(nc(c2C#N)SCc3[nH]ccn3)N)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RVZ acedrg 243 "dictionary generator" -RVZ acedrg_database 11 "data source" -RVZ rdkit 2017.03.2 "Chemoinformatics tool" -RVZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RVZ acedrg 326 "dictionary generator" +RVZ acedrg_database 12 "data source" +RVZ rdkit 2023.03.3 "Chemoinformatics tool" +RVZ servalcat 0.4.120 'optimization tool' diff --git a/r/RWY.cif b/r/RWY.cif index f6e7afd1a..b1f3f0238 100644 --- a/r/RWY.cif +++ b/r/RWY.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,94 +7,133 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RWY RWY "2-(4-phenoxyphenoxy)ethyl thiocyanate" NON-POLYMER 32 19 . -# +RWY RWY "2-(4-phenoxyphenoxy)ethyl thiocyanate" NON-POLYMER 32 19 . + data_comp_RWY -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RWY NAA N NSP 0 24.673 -7.799 8.128 -RWY CAB C CSP 0 24.372 -8.761 7.575 -RWY CAC C CR16 0 23.620 -21.747 5.035 -RWY CAD C CR16 0 22.814 -21.954 6.134 -RWY CAE C CR16 0 24.493 -20.680 5.021 -RWY CAF C CR16 0 22.874 -21.097 7.225 -RWY CAG C CR16 0 24.569 -19.813 6.104 -RWY CAH C CR16 0 24.571 -15.833 9.385 -RWY CAI C CR16 0 23.231 -15.664 7.400 -RWY CAJ C CR16 0 24.497 -17.218 9.317 -RWY CAK C CR16 0 23.157 -17.050 7.333 -RWY CAL C CH2 0 23.939 -12.797 7.482 -RWY CAM C CH2 0 24.319 -11.423 7.939 -RWY OAN O O2 0 24.072 -13.690 8.596 -RWY OAO O O2 0 23.775 -19.211 8.318 -RWY SAP S S2 0 23.916 -10.150 6.707 -RWY CAQ C CR6 0 23.946 -15.046 8.425 -RWY CAR C CR6 0 23.747 -20.030 7.192 -RWY CAS C CR6 0 23.799 -17.817 8.289 -RWY HAC H H 0 23.574 -22.333 4.295 -RWY HAD H H 0 22.215 -22.682 6.147 -RWY HAE H H 0 25.046 -20.535 4.271 -RWY HAF H H 0 22.322 -21.241 7.975 -RWY HAG H H 0 25.166 -19.085 6.090 -RWY HAH H H 0 25.053 -15.426 10.085 -RWY HAI H H 0 22.797 -15.146 6.745 -RWY HAJ H H 0 24.928 -17.744 9.969 -RWY HAK H H 0 22.676 -17.460 6.634 -RWY HAL H H 0 24.525 -13.082 6.751 -RWY HALA H H 0 23.015 -12.798 7.160 -RWY HAM H H 0 25.282 -11.391 8.122 -RWY HAMA H H 0 23.849 -11.212 8.775 +RWY NAA NAA N NSP 0 22.352 -11.243 11.707 +RWY CAB CAB C CSP 0 22.922 -11.790 10.896 +RWY CAC CAC C CR16 0 22.033 -19.781 2.846 +RWY CAD CAD C CR16 0 21.497 -20.380 3.959 +RWY CAE CAE C CR16 0 22.968 -18.786 2.994 +RWY CAF CAF C CR16 0 21.896 -19.996 5.228 +RWY CAG CAG C CR16 0 23.379 -18.385 4.254 +RWY CAH CAH C CR16 0 24.688 -17.147 9.579 +RWY CAI CAI C CR16 0 24.807 -15.564 7.790 +RWY CAJ CAJ C CR16 0 24.042 -18.045 8.745 +RWY CAK CAK C CR16 0 24.163 -16.458 6.952 +RWY CAL CAL C CH2 0 26.291 -13.809 9.936 +RWY CAM CAM C CH2 0 25.400 -12.735 10.491 +RWY OAN OAN O O 0 25.701 -15.113 10.056 +RWY OAO OAO O O 0 23.129 -18.712 6.708 +RWY SAP SAP S S2 0 23.770 -12.605 9.688 +RWY CAQ CAQ C CR6 0 25.078 -15.903 9.111 +RWY CAR CAR C CR6 0 22.814 -18.978 5.366 +RWY CAS CAS C CR6 0 23.806 -17.712 7.424 +RWY HAC HAC H H 0 21.761 -20.051 1.983 +RWY HAD HAD H H 0 20.854 -21.064 3.861 +RWY HAE HAE H H 0 23.339 -18.373 2.231 +RWY HAF HAF H H 0 21.518 -20.406 5.992 +RWY HAG HAG H H 0 24.020 -17.703 4.345 +RWY HAH HAH H H 0 24.865 -17.388 10.473 +RWY HAI HAI H H 0 25.062 -14.721 7.455 +RWY HAJ HAJ H H 0 23.792 -18.893 9.072 +RWY HAK HAK H H 0 23.991 -16.215 6.062 +RWY HAL HAL H H 0 26.513 -13.598 8.997 +RWY HALA HALA H H 0 27.150 -13.803 10.426 +RWY HAM HAM H H 0 25.858 -11.872 10.402 +RWY HAMA HAMA H H 0 25.263 -12.904 11.447 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RWY NAA N(CS) +RWY CAB C(SC)(N) +RWY CAC C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +RWY CAD C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +RWY CAE C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +RWY CAF C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +RWY CAG C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +RWY CAH C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +RWY CAI C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +RWY CAJ C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +RWY CAK C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +RWY CAL C(OC[6a])(CHHS)(H)2 +RWY CAM C(CHHO)(SC)(H)2 +RWY OAN O(C[6a]C[6a]2)(CCHH) +RWY OAO O(C[6a]C[6a]2)2 +RWY SAP S(CCHH)(CN) +RWY CAQ C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +RWY CAR C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,2|H<1>} +RWY CAS C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,2|H<1>} +RWY HAC H(C[6a]C[6a]2) +RWY HAD H(C[6a]C[6a]2) +RWY HAE H(C[6a]C[6a]2) +RWY HAF H(C[6a]C[6a]2) +RWY HAG H(C[6a]C[6a]2) +RWY HAH H(C[6a]C[6a]2) +RWY HAI H(C[6a]C[6a]2) +RWY HAJ H(C[6a]C[6a]2) +RWY HAK H(C[6a]C[6a]2) +RWY HAL H(CCHO) +RWY HALA H(CCHO) +RWY HAM H(CCHS) +RWY HAMA H(CCHS) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RWY NAA CAB TRIPLE n 1.149 0.0200 1.149 0.0200 -RWY CAB SAP SINGLE n 1.701 0.0200 1.701 0.0200 -RWY CAC CAE DOUBLE y 1.375 0.0126 1.375 0.0126 -RWY CAC CAD SINGLE y 1.375 0.0126 1.375 0.0126 -RWY CAD CAF DOUBLE y 1.385 0.0100 1.385 0.0100 -RWY CAE CAG SINGLE y 1.385 0.0100 1.385 0.0100 -RWY CAF CAR SINGLE y 1.375 0.0100 1.375 0.0100 -RWY CAG CAR DOUBLE y 1.375 0.0100 1.375 0.0100 -RWY CAH CAQ DOUBLE y 1.386 0.0109 1.386 0.0109 -RWY CAH CAJ SINGLE y 1.385 0.0100 1.385 0.0100 -RWY CAI CAK DOUBLE y 1.385 0.0100 1.385 0.0100 -RWY CAI CAQ SINGLE y 1.386 0.0109 1.386 0.0109 -RWY CAJ CAS DOUBLE y 1.376 0.0114 1.376 0.0114 -RWY CAK CAS SINGLE y 1.376 0.0114 1.376 0.0114 -RWY CAL OAN SINGLE n 1.432 0.0101 1.432 0.0101 -RWY CAL CAM SINGLE n 1.497 0.0115 1.497 0.0115 -RWY CAM SAP SINGLE n 1.817 0.0100 1.817 0.0100 -RWY OAN CAQ SINGLE n 1.369 0.0106 1.369 0.0106 -RWY OAO CAR SINGLE n 1.390 0.0100 1.390 0.0100 -RWY OAO CAS SINGLE n 1.390 0.0100 1.390 0.0100 -RWY CAC HAC SINGLE n 1.082 0.0130 0.944 0.0161 -RWY CAD HAD SINGLE n 1.082 0.0130 0.943 0.0183 -RWY CAE HAE SINGLE n 1.082 0.0130 0.943 0.0183 -RWY CAF HAF SINGLE n 1.082 0.0130 0.942 0.0163 -RWY CAG HAG SINGLE n 1.082 0.0130 0.942 0.0163 -RWY CAH HAH SINGLE n 1.082 0.0130 0.942 0.0174 -RWY CAI HAI SINGLE n 1.082 0.0130 0.942 0.0174 -RWY CAJ HAJ SINGLE n 1.082 0.0130 0.942 0.0174 -RWY CAK HAK SINGLE n 1.082 0.0130 0.942 0.0174 -RWY CAL HAL SINGLE n 1.089 0.0100 0.979 0.0131 -RWY CAL HALA SINGLE n 1.089 0.0100 0.979 0.0131 -RWY CAM HAM SINGLE n 1.089 0.0100 0.981 0.0167 -RWY CAM HAMA SINGLE n 1.089 0.0100 0.981 0.0167 +RWY NAA CAB TRIPLE n 1.133 0.0200 1.133 0.0200 +RWY CAB SAP SINGLE n 1.686 0.0174 1.686 0.0174 +RWY CAC CAE DOUBLE y 1.376 0.0147 1.376 0.0147 +RWY CAC CAD SINGLE y 1.376 0.0147 1.376 0.0147 +RWY CAD CAF DOUBLE y 1.385 0.0116 1.385 0.0116 +RWY CAE CAG SINGLE y 1.385 0.0116 1.385 0.0116 +RWY CAF CAR SINGLE y 1.375 0.0137 1.375 0.0137 +RWY CAG CAR DOUBLE y 1.375 0.0137 1.375 0.0137 +RWY CAH CAQ DOUBLE y 1.385 0.0121 1.385 0.0121 +RWY CAH CAJ SINGLE y 1.385 0.0130 1.385 0.0130 +RWY CAI CAK DOUBLE y 1.385 0.0130 1.385 0.0130 +RWY CAI CAQ SINGLE y 1.385 0.0121 1.385 0.0121 +RWY CAJ CAS DOUBLE y 1.382 0.0190 1.382 0.0190 +RWY CAK CAS SINGLE y 1.382 0.0190 1.382 0.0190 +RWY CAL OAN SINGLE n 1.431 0.0100 1.431 0.0100 +RWY CAL CAM SINGLE n 1.501 0.0146 1.501 0.0146 +RWY CAM SAP SINGLE n 1.821 0.0100 1.821 0.0100 +RWY OAN CAQ SINGLE n 1.372 0.0112 1.372 0.0112 +RWY OAO CAR SINGLE n 1.393 0.0141 1.393 0.0141 +RWY OAO CAS SINGLE n 1.393 0.0141 1.393 0.0141 +RWY CAC HAC SINGLE n 1.085 0.0150 0.944 0.0170 +RWY CAD HAD SINGLE n 1.085 0.0150 0.944 0.0200 +RWY CAE HAE SINGLE n 1.085 0.0150 0.944 0.0200 +RWY CAF HAF SINGLE n 1.085 0.0150 0.945 0.0200 +RWY CAG HAG SINGLE n 1.085 0.0150 0.945 0.0200 +RWY CAH HAH SINGLE n 1.085 0.0150 0.943 0.0190 +RWY CAI HAI SINGLE n 1.085 0.0150 0.943 0.0190 +RWY CAJ HAJ SINGLE n 1.085 0.0150 0.943 0.0190 +RWY CAK HAK SINGLE n 1.085 0.0150 0.943 0.0190 +RWY CAL HAL SINGLE n 1.092 0.0100 0.989 0.0171 +RWY CAL HALA SINGLE n 1.092 0.0100 0.989 0.0171 +RWY CAM HAM SINGLE n 1.092 0.0100 0.981 0.0174 +RWY CAM HAMA SINGLE n 1.092 0.0100 0.981 0.0174 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -103,58 +141,59 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RWY NAA CAB SAP 178.076 1.50 -RWY CAE CAC CAD 119.908 1.50 -RWY CAE CAC HAC 120.046 1.50 -RWY CAD CAC HAC 120.046 1.50 -RWY CAC CAD CAF 120.691 1.50 -RWY CAC CAD HAD 119.839 1.50 -RWY CAF CAD HAD 119.470 1.50 -RWY CAC CAE CAG 120.691 1.50 -RWY CAC CAE HAE 119.839 1.50 -RWY CAG CAE HAE 119.470 1.50 -RWY CAD CAF CAR 118.805 1.50 -RWY CAD CAF HAF 120.526 1.50 -RWY CAR CAF HAF 120.669 1.50 -RWY CAE CAG CAR 118.805 1.50 -RWY CAE CAG HAG 120.526 1.50 -RWY CAR CAG HAG 120.669 1.50 -RWY CAQ CAH CAJ 120.113 1.50 -RWY CAQ CAH HAH 120.036 1.50 -RWY CAJ CAH HAH 119.850 1.50 -RWY CAK CAI CAQ 120.113 1.50 -RWY CAK CAI HAI 119.850 1.50 -RWY CAQ CAI HAI 120.036 1.50 -RWY CAH CAJ CAS 119.459 1.50 -RWY CAH CAJ HAJ 120.071 1.50 -RWY CAS CAJ HAJ 120.470 1.50 -RWY CAI CAK CAS 119.459 1.50 -RWY CAI CAK HAK 120.071 1.50 -RWY CAS CAK HAK 120.470 1.50 -RWY OAN CAL CAM 108.191 1.75 -RWY OAN CAL HAL 110.003 1.50 -RWY OAN CAL HALA 110.003 1.50 -RWY CAM CAL HAL 109.974 1.50 -RWY CAM CAL HALA 109.974 1.50 -RWY HAL CAL HALA 108.500 1.50 -RWY CAL CAM SAP 112.239 3.00 -RWY CAL CAM HAM 109.644 1.50 -RWY CAL CAM HAMA 109.644 1.50 -RWY SAP CAM HAM 108.775 1.50 -RWY SAP CAM HAMA 108.775 1.50 -RWY HAM CAM HAMA 107.741 1.50 -RWY CAL OAN CAQ 117.464 1.77 -RWY CAR OAO CAS 119.193 2.13 -RWY CAB SAP CAM 99.569 1.56 -RWY CAH CAQ CAI 119.831 1.50 -RWY CAH CAQ OAN 120.084 3.00 -RWY CAI CAQ OAN 120.084 3.00 -RWY CAF CAR CAG 121.100 1.50 -RWY CAF CAR OAO 119.450 3.00 -RWY CAG CAR OAO 119.450 3.00 -RWY CAJ CAS CAK 121.025 1.50 -RWY CAJ CAS OAO 119.487 3.00 -RWY CAK CAS OAO 119.487 3.00 +RWY NAA CAB SAP 180.000 3.00 +RWY CAE CAC CAD 119.952 1.50 +RWY CAE CAC HAC 120.024 1.50 +RWY CAD CAC HAC 120.024 1.50 +RWY CAC CAD CAF 120.717 1.50 +RWY CAC CAD HAD 119.837 1.50 +RWY CAF CAD HAD 119.446 1.50 +RWY CAC CAE CAG 120.717 1.50 +RWY CAC CAE HAE 119.837 1.50 +RWY CAG CAE HAE 119.446 1.50 +RWY CAD CAF CAR 118.715 1.50 +RWY CAD CAF HAF 120.614 1.50 +RWY CAR CAF HAF 120.671 1.50 +RWY CAE CAG CAR 118.715 1.50 +RWY CAE CAG HAG 120.614 1.50 +RWY CAR CAG HAG 120.671 1.50 +RWY CAQ CAH CAJ 120.158 1.50 +RWY CAQ CAH HAH 120.017 1.50 +RWY CAJ CAH HAH 119.825 1.50 +RWY CAK CAI CAQ 120.158 1.50 +RWY CAK CAI HAI 119.825 1.50 +RWY CAQ CAI HAI 120.017 1.50 +RWY CAH CAJ CAS 119.468 1.53 +RWY CAH CAJ HAJ 120.081 1.50 +RWY CAS CAJ HAJ 120.451 1.50 +RWY CAI CAK CAS 119.468 1.53 +RWY CAI CAK HAK 120.081 1.50 +RWY CAS CAK HAK 120.451 1.50 +RWY OAN CAL CAM 110.858 3.00 +RWY OAN CAL HAL 109.998 3.00 +RWY OAN CAL HALA 109.998 3.00 +RWY CAM CAL HAL 109.419 1.50 +RWY CAM CAL HALA 109.419 1.50 +RWY HAL CAL HALA 107.059 3.00 +RWY CAL CAM SAP 112.610 3.00 +RWY CAL CAM HAM 108.483 1.50 +RWY CAL CAM HAMA 108.483 1.50 +RWY SAP CAM HAM 108.303 1.86 +RWY SAP CAM HAMA 108.303 1.86 +RWY HAM CAM HAMA 107.659 1.50 +RWY CAL OAN CAQ 117.354 3.00 +RWY CAR OAO CAS 118.709 3.00 +RWY CAB SAP CAM 99.710 1.50 +RWY CAH CAQ CAI 119.766 1.50 +RWY CAH CAQ OAN 120.117 3.00 +RWY CAI CAQ OAN 120.117 3.00 +RWY CAF CAR CAG 121.184 1.50 +RWY CAF CAR OAO 119.408 3.00 +RWY CAG CAR OAO 119.408 3.00 +RWY CAJ CAS CAK 120.982 1.50 +RWY CAJ CAS OAO 119.509 3.00 +RWY CAK CAS OAO 119.509 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -165,72 +204,93 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RWY const_34 CAI CAK CAS OAO 180.000 10.0 2 -RWY sp3_sp3_4 OAN CAL CAM SAP 180.000 10.0 3 -RWY sp3_sp3_1 CAM CAL OAN CAQ 180.000 10.0 3 -RWY sp3_sp3_13 CAL CAM SAP CAB 180.000 10.0 3 -RWY sp2_sp2_1 CAH CAQ OAN CAL 180.000 5.0 2 -RWY sp2_sp2_3 CAF CAR OAO CAS 180.000 5.0 2 -RWY sp2_sp2_5 CAJ CAS OAO CAR 180.000 5.0 2 -RWY const_41 CAE CAC CAD CAF 0.000 10.0 2 -RWY const_sp2_sp2_1 CAD CAC CAE CAG 0.000 5.0 2 -RWY const_17 CAC CAD CAF CAR 0.000 10.0 2 -RWY const_sp2_sp2_5 CAC CAE CAG CAR 0.000 5.0 2 -RWY const_14 CAD CAF CAR OAO 180.000 10.0 2 -RWY const_10 CAE CAG CAR OAO 180.000 10.0 2 -RWY const_22 CAJ CAH CAQ OAN 180.000 10.0 2 -RWY const_45 CAQ CAH CAJ CAS 0.000 10.0 2 -RWY const_29 CAQ CAI CAK CAS 0.000 10.0 2 -RWY const_26 CAK CAI CAQ OAN 180.000 10.0 2 -RWY const_38 CAH CAJ CAS OAO 180.000 10.0 2 +RWY const_0 CAI CAK CAS OAO 180.000 0.0 1 +RWY sp3_sp3_1 OAN CAL CAM SAP 180.000 10.0 3 +RWY sp2_sp3_1 CAM CAL OAN CAQ 180.000 20.0 3 +RWY sp3_sp3_2 CAL CAM SAP CAB 180.000 10.0 3 +RWY sp2_sp2_1 CAH CAQ OAN CAL 180.000 5.0 2 +RWY sp2_sp2_2 CAF CAR OAO CAS 180.000 5.0 2 +RWY sp2_sp2_3 CAJ CAS OAO CAR 180.000 5.0 2 +RWY const_1 CAE CAC CAD CAF 0.000 0.0 1 +RWY const_2 CAD CAC CAE CAG 0.000 0.0 1 +RWY const_3 CAC CAD CAF CAR 0.000 0.0 1 +RWY const_4 CAC CAE CAG CAR 0.000 0.0 1 +RWY const_5 CAD CAF CAR OAO 180.000 0.0 1 +RWY const_6 CAE CAG CAR OAO 180.000 0.0 1 +RWY const_7 CAJ CAH CAQ OAN 180.000 0.0 1 +RWY const_8 CAQ CAH CAJ CAS 0.000 0.0 1 +RWY const_9 CAQ CAI CAK CAS 0.000 0.0 1 +RWY const_10 CAK CAI CAQ OAN 180.000 0.0 1 +RWY const_11 CAH CAJ CAS OAO 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RWY plan-1 CAH 0.020 -RWY plan-1 CAI 0.020 -RWY plan-1 CAJ 0.020 -RWY plan-1 CAK 0.020 -RWY plan-1 CAQ 0.020 -RWY plan-1 CAS 0.020 -RWY plan-1 HAH 0.020 -RWY plan-1 HAI 0.020 -RWY plan-1 HAJ 0.020 -RWY plan-1 HAK 0.020 -RWY plan-1 OAN 0.020 -RWY plan-1 OAO 0.020 -RWY plan-2 CAC 0.020 -RWY plan-2 CAD 0.020 -RWY plan-2 CAE 0.020 -RWY plan-2 CAF 0.020 -RWY plan-2 CAG 0.020 -RWY plan-2 CAR 0.020 -RWY plan-2 HAC 0.020 -RWY plan-2 HAD 0.020 -RWY plan-2 HAE 0.020 -RWY plan-2 HAF 0.020 -RWY plan-2 HAG 0.020 -RWY plan-2 OAO 0.020 +RWY plan-1 CAH 0.020 +RWY plan-1 CAI 0.020 +RWY plan-1 CAJ 0.020 +RWY plan-1 CAK 0.020 +RWY plan-1 CAQ 0.020 +RWY plan-1 CAS 0.020 +RWY plan-1 HAH 0.020 +RWY plan-1 HAI 0.020 +RWY plan-1 HAJ 0.020 +RWY plan-1 HAK 0.020 +RWY plan-1 OAN 0.020 +RWY plan-1 OAO 0.020 +RWY plan-2 CAC 0.020 +RWY plan-2 CAD 0.020 +RWY plan-2 CAE 0.020 +RWY plan-2 CAF 0.020 +RWY plan-2 CAG 0.020 +RWY plan-2 CAR 0.020 +RWY plan-2 HAC 0.020 +RWY plan-2 HAD 0.020 +RWY plan-2 HAE 0.020 +RWY plan-2 HAF 0.020 +RWY plan-2 HAG 0.020 +RWY plan-2 OAO 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RWY ring-1 CAH YES +RWY ring-1 CAI YES +RWY ring-1 CAJ YES +RWY ring-1 CAK YES +RWY ring-1 CAQ YES +RWY ring-1 CAS YES +RWY ring-2 CAC YES +RWY ring-2 CAD YES +RWY ring-2 CAE YES +RWY ring-2 CAF YES +RWY ring-2 CAG YES +RWY ring-2 CAR YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -RWY SMILES ACDLabs 12.01 N#CSCCOc2ccc(Oc1ccccc1)cc2 -RWY SMILES_CANONICAL CACTVS 3.370 N#CSCCOc1ccc(Oc2ccccc2)cc1 -RWY SMILES CACTVS 3.370 N#CSCCOc1ccc(Oc2ccccc2)cc1 -RWY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 c1ccc(cc1)Oc2ccc(cc2)OCCSC#N -RWY SMILES "OpenEye OEToolkits" 1.7.2 c1ccc(cc1)Oc2ccc(cc2)OCCSC#N -RWY InChI InChI 1.03 InChI=1S/C15H13NO2S/c16-12-19-11-10-17-13-6-8-15(9-7-13)18-14-4-2-1-3-5-14/h1-9H,10-11H2 -RWY InChIKey InChI 1.03 YQZHGQYIMXWEHI-UHFFFAOYSA-N +RWY SMILES ACDLabs 12.01 "N#CSCCOc2ccc(Oc1ccccc1)cc2" +RWY SMILES_CANONICAL CACTVS 3.370 "N#CSCCOc1ccc(Oc2ccccc2)cc1" +RWY SMILES CACTVS 3.370 "N#CSCCOc1ccc(Oc2ccccc2)cc1" +RWY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)Oc2ccc(cc2)OCCSC#N" +RWY SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)Oc2ccc(cc2)OCCSC#N" +RWY InChI InChI 1.03 "InChI=1S/C15H13NO2S/c16-12-19-11-10-17-13-6-8-15(9-7-13)18-14-4-2-1-3-5-14/h1-9H,10-11H2" +RWY InChIKey InChI 1.03 YQZHGQYIMXWEHI-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RWY acedrg 243 "dictionary generator" -RWY acedrg_database 11 "data source" -RWY rdkit 2017.03.2 "Chemoinformatics tool" -RWY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RWY acedrg 326 "dictionary generator" +RWY acedrg_database 12 "data source" +RWY rdkit 2023.03.3 "Chemoinformatics tool" +RWY servalcat 0.4.120 'optimization tool' diff --git a/r/RXJ.cif b/r/RXJ.cif index 83dcffab5..a18b4eece 100644 --- a/r/RXJ.cif +++ b/r/RXJ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,90 +7,127 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RXJ RXJ 4-(4-methylpiperazin-1-yl)benzonitrile NON-POLYMER 30 15 . -# +RXJ RXJ "4-(4-methylpiperazin-1-yl)benzonitrile" NON-POLYMER 30 15 . + data_comp_RXJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RXJ N1 N NT 0 12.854 -19.601 -13.903 -RXJ C4 C CH2 0 11.932 -21.255 -15.443 -RXJ C5 C CR6 0 12.655 -18.527 -13.005 -RXJ C6 C CR16 0 11.672 -18.625 -11.998 -RXJ C7 C CR16 0 11.466 -17.583 -11.114 -RXJ C8 C CR6 0 12.228 -16.419 -11.208 -RXJ C10 C CR16 0 13.204 -16.306 -12.200 -RXJ N N NT 0 13.278 -21.610 -15.898 -RXJ C C CH3 0 13.320 -23.001 -16.348 -RXJ C1 C CH2 0 14.247 -21.389 -14.821 -RXJ C11 C CR16 0 13.418 -17.342 -13.091 -RXJ C2 C CH2 0 14.207 -19.959 -14.331 -RXJ C3 C CH2 0 11.877 -19.819 -14.969 -RXJ C9 C CSP 0 12.009 -15.336 -10.284 -RXJ N2 N NSP 0 11.833 -14.499 -9.516 -RXJ H1 H H 0 11.297 -21.379 -16.177 -RXJ H2 H H 0 11.669 -21.848 -14.710 -RXJ H3 H H 0 11.155 -19.407 -11.928 -RXJ H4 H H 0 10.807 -17.667 -10.448 -RXJ H5 H H 0 13.721 -15.523 -12.270 -RXJ H7 H H 0 13.106 -23.591 -15.603 -RXJ H8 H H 0 14.213 -23.209 -16.681 -RXJ H9 H H 0 12.670 -23.132 -17.063 -RXJ H10 H H 0 15.146 -21.595 -15.147 -RXJ H11 H H 0 14.049 -21.992 -14.077 -RXJ H12 H H 0 14.077 -17.255 -13.755 -RXJ H13 H H 0 14.829 -19.853 -13.580 -RXJ H14 H H 0 14.492 -19.358 -15.051 -RXJ H15 H H 0 12.071 -19.219 -15.720 -RXJ H16 H H 0 10.976 -19.618 -14.640 +RXJ N1 N1 N NH0 0 12.867 -19.282 -14.312 +RXJ C4 C1 C CH2 0 11.900 -21.375 -15.187 +RXJ C5 C2 C CR6 0 12.643 -18.310 -13.245 +RXJ C6 C3 C CR16 0 11.630 -18.501 -12.287 +RXJ C7 C4 C CR16 0 11.432 -17.609 -11.255 +RXJ C8 C5 C CR6 0 12.271 -16.511 -11.109 +RXJ C10 C6 C CR16 0 13.305 -16.319 -12.016 +RXJ N N2 N N30 0 13.230 -21.758 -15.716 +RXJ C C7 C CH3 0 13.366 -23.226 -15.877 +RXJ C1 C8 C CH2 0 14.331 -21.181 -14.910 +RXJ C11 C9 C CR16 0 13.505 -17.217 -13.042 +RXJ C2 C10 C CH2 0 14.209 -19.671 -14.807 +RXJ C3 C11 C CH2 0 11.763 -19.867 -15.108 +RXJ C9 C12 C CSP 0 12.070 -15.582 -10.027 +RXJ N2 N3 N NSP 0 11.911 -14.844 -9.169 +RXJ H1 H1 H H 0 11.770 -21.760 -14.290 +RXJ H2 H2 H H 0 11.195 -21.729 -15.776 +RXJ H3 H3 H H 0 11.048 -19.235 -12.368 +RXJ H4 H4 H H 0 10.726 -17.752 -10.645 +RXJ H5 H5 H H 0 13.882 -15.577 -11.929 +RXJ H7 H7 H H 0 14.227 -23.434 -16.301 +RXJ H8 H8 H H 0 12.642 -23.566 -16.449 +RXJ H9 H9 H H 0 13.320 -23.669 -14.999 +RXJ H10 H10 H H 0 15.195 -21.401 -15.326 +RXJ H11 H11 H H 0 14.323 -21.567 -14.004 +RXJ H12 H12 H H 0 14.200 -17.056 -13.654 +RXJ H13 H13 H H 0 14.366 -19.270 -15.688 +RXJ H14 H14 H H 0 14.899 -19.339 -14.197 +RXJ H15 H15 H H 0 10.900 -19.642 -14.706 +RXJ H16 H16 H H 0 11.777 -19.493 -16.014 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RXJ N1 N[6](C[6a]C[6a]2)(C[6]C[6]HH)2{1|N<3>,2|C<3>,6|H<1>} +RXJ C4 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +RXJ C5 C[6a](C[6a]C[6a]H)2(N[6]C[6]2){1|C<3>,2|C<4>,6|H<1>} +RXJ C6 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +RXJ C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +RXJ C8 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +RXJ C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +RXJ N N[6](C[6]C[6]HH)2(CH3){1|N<3>,4|H<1>} +RXJ C C(N[6]C[6]2)(H)3 +RXJ C1 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +RXJ C11 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +RXJ C2 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>} +RXJ C3 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>} +RXJ C9 C(C[6a]C[6a]2)(N) +RXJ N2 N(CC[6a]) +RXJ H1 H(C[6]C[6]N[6]H) +RXJ H2 H(C[6]C[6]N[6]H) +RXJ H3 H(C[6a]C[6a]2) +RXJ H4 H(C[6a]C[6a]2) +RXJ H5 H(C[6a]C[6a]2) +RXJ H7 H(CN[6]HH) +RXJ H8 H(CN[6]HH) +RXJ H9 H(CN[6]HH) +RXJ H10 H(C[6]C[6]N[6]H) +RXJ H11 H(C[6]C[6]N[6]H) +RXJ H12 H(C[6a]C[6a]2) +RXJ H13 H(C[6]C[6]N[6]H) +RXJ H14 H(C[6]C[6]N[6]H) +RXJ H15 H(C[6]C[6]N[6]H) +RXJ H16 H(C[6]C[6]N[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RXJ N C SINGLE n 1.462 0.0100 1.462 0.0100 -RXJ N C1 SINGLE n 1.462 0.0100 1.462 0.0100 -RXJ C4 N SINGLE n 1.462 0.0100 1.462 0.0100 -RXJ C1 C2 SINGLE n 1.511 0.0100 1.511 0.0100 -RXJ C4 C3 SINGLE n 1.511 0.0100 1.511 0.0100 -RXJ N1 C2 SINGLE n 1.461 0.0100 1.461 0.0100 -RXJ N1 C3 SINGLE n 1.461 0.0100 1.461 0.0100 -RXJ N1 C5 SINGLE n 1.409 0.0134 1.409 0.0134 -RXJ C5 C11 SINGLE y 1.407 0.0100 1.407 0.0100 -RXJ C5 C6 DOUBLE y 1.407 0.0100 1.407 0.0100 -RXJ C10 C11 DOUBLE y 1.379 0.0100 1.379 0.0100 -RXJ C6 C7 SINGLE y 1.379 0.0100 1.379 0.0100 -RXJ C8 C10 SINGLE y 1.392 0.0100 1.392 0.0100 -RXJ C7 C8 DOUBLE y 1.392 0.0100 1.392 0.0100 -RXJ C8 C9 SINGLE n 1.441 0.0112 1.441 0.0112 -RXJ C9 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -RXJ C4 H1 SINGLE n 1.089 0.0100 0.978 0.0109 -RXJ C4 H2 SINGLE n 1.089 0.0100 0.978 0.0109 -RXJ C6 H3 SINGLE n 1.082 0.0130 0.940 0.0118 -RXJ C7 H4 SINGLE n 1.082 0.0130 0.941 0.0168 -RXJ C10 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -RXJ C H7 SINGLE n 1.089 0.0100 0.975 0.0100 -RXJ C H8 SINGLE n 1.089 0.0100 0.975 0.0100 -RXJ C H9 SINGLE n 1.089 0.0100 0.975 0.0100 -RXJ C1 H10 SINGLE n 1.089 0.0100 0.978 0.0109 -RXJ C1 H11 SINGLE n 1.089 0.0100 0.978 0.0109 -RXJ C11 H12 SINGLE n 1.082 0.0130 0.940 0.0118 -RXJ C2 H13 SINGLE n 1.089 0.0100 0.980 0.0187 -RXJ C2 H14 SINGLE n 1.089 0.0100 0.980 0.0187 -RXJ C3 H15 SINGLE n 1.089 0.0100 0.980 0.0187 -RXJ C3 H16 SINGLE n 1.089 0.0100 0.980 0.0187 +RXJ N C SINGLE n 1.465 0.0124 1.465 0.0124 +RXJ N C1 SINGLE n 1.462 0.0119 1.462 0.0119 +RXJ C4 N SINGLE n 1.462 0.0119 1.462 0.0119 +RXJ C1 C2 SINGLE n 1.512 0.0112 1.512 0.0112 +RXJ C4 C3 SINGLE n 1.512 0.0112 1.512 0.0112 +RXJ N1 C2 SINGLE n 1.457 0.0149 1.457 0.0149 +RXJ N1 C3 SINGLE n 1.457 0.0149 1.457 0.0149 +RXJ N1 C5 SINGLE n 1.402 0.0200 1.402 0.0200 +RXJ C5 C11 SINGLE y 1.397 0.0117 1.397 0.0117 +RXJ C5 C6 DOUBLE y 1.397 0.0117 1.397 0.0117 +RXJ C10 C11 DOUBLE y 1.378 0.0130 1.378 0.0130 +RXJ C6 C7 SINGLE y 1.378 0.0130 1.378 0.0130 +RXJ C8 C10 SINGLE y 1.392 0.0100 1.392 0.0100 +RXJ C7 C8 DOUBLE y 1.392 0.0100 1.392 0.0100 +RXJ C8 C9 SINGLE n 1.440 0.0107 1.440 0.0107 +RXJ C9 N2 TRIPLE n 1.143 0.0104 1.143 0.0104 +RXJ C4 H1 SINGLE n 1.092 0.0100 0.983 0.0115 +RXJ C4 H2 SINGLE n 1.092 0.0100 0.983 0.0115 +RXJ C6 H3 SINGLE n 1.085 0.0150 0.941 0.0153 +RXJ C7 H4 SINGLE n 1.085 0.0150 0.944 0.0152 +RXJ C10 H5 SINGLE n 1.085 0.0150 0.944 0.0152 +RXJ C H7 SINGLE n 1.092 0.0100 0.980 0.0200 +RXJ C H8 SINGLE n 1.092 0.0100 0.980 0.0200 +RXJ C H9 SINGLE n 1.092 0.0100 0.980 0.0200 +RXJ C1 H10 SINGLE n 1.092 0.0100 0.983 0.0115 +RXJ C1 H11 SINGLE n 1.092 0.0100 0.983 0.0115 +RXJ C11 H12 SINGLE n 1.085 0.0150 0.941 0.0153 +RXJ C2 H13 SINGLE n 1.092 0.0100 0.980 0.0165 +RXJ C2 H14 SINGLE n 1.092 0.0100 0.980 0.0165 +RXJ C3 H15 SINGLE n 1.092 0.0100 0.980 0.0165 +RXJ C3 H16 SINGLE n 1.092 0.0100 0.980 0.0165 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -99,61 +135,62 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RXJ C2 N1 C3 110.693 1.50 -RXJ C2 N1 C5 116.983 1.81 -RXJ C3 N1 C5 116.983 1.81 -RXJ N C4 C3 110.838 1.50 -RXJ N C4 H1 109.480 1.50 -RXJ N C4 H2 109.480 1.50 -RXJ C3 C4 H1 109.482 1.50 -RXJ C3 C4 H2 109.482 1.50 -RXJ H1 C4 H2 108.187 1.50 -RXJ N1 C5 C11 120.556 1.50 -RXJ N1 C5 C6 120.556 1.50 -RXJ C11 C5 C6 118.888 1.78 -RXJ C5 C6 C7 120.367 1.50 -RXJ C5 C6 H3 119.723 1.50 -RXJ C7 C6 H3 119.910 1.50 -RXJ C6 C7 C8 120.231 1.50 -RXJ C6 C7 H4 119.423 1.50 -RXJ C8 C7 H4 120.346 1.50 -RXJ C10 C8 C7 119.916 1.50 -RXJ C10 C8 C9 120.042 1.50 -RXJ C7 C8 C9 120.042 1.50 -RXJ C11 C10 C8 120.231 1.50 -RXJ C11 C10 H5 119.423 1.50 -RXJ C8 C10 H5 120.346 1.50 -RXJ C N C1 110.746 1.50 -RXJ C N C4 110.746 1.50 -RXJ C1 N C4 109.130 1.50 -RXJ N C H7 109.526 1.50 -RXJ N C H8 109.526 1.50 -RXJ N C H9 109.526 1.50 -RXJ H7 C H8 109.428 1.50 -RXJ H7 C H9 109.428 1.50 -RXJ H8 C H9 109.428 1.50 -RXJ N C1 C2 110.838 1.50 -RXJ N C1 H10 109.480 1.50 -RXJ N C1 H11 109.480 1.50 -RXJ C2 C1 H10 109.482 1.50 -RXJ C2 C1 H11 109.482 1.50 -RXJ H10 C1 H11 108.187 1.50 -RXJ C5 C11 C10 120.367 1.50 -RXJ C5 C11 H12 119.723 1.50 -RXJ C10 C11 H12 119.910 1.50 -RXJ C1 C2 N1 110.635 1.50 -RXJ C1 C2 H13 109.514 1.50 -RXJ C1 C2 H14 109.514 1.50 -RXJ N1 C2 H13 109.558 1.50 -RXJ N1 C2 H14 109.558 1.50 -RXJ H13 C2 H14 108.196 1.50 -RXJ C4 C3 N1 110.635 1.50 -RXJ C4 C3 H15 109.514 1.50 -RXJ C4 C3 H16 109.514 1.50 -RXJ N1 C3 H15 109.558 1.50 -RXJ N1 C3 H16 109.558 1.50 -RXJ H15 C3 H16 108.196 1.50 -RXJ C8 C9 N2 177.968 1.50 +RXJ C2 N1 C3 115.499 2.00 +RXJ C2 N1 C5 122.251 3.00 +RXJ C3 N1 C5 122.251 3.00 +RXJ N C4 C3 110.904 1.50 +RXJ N C4 H1 109.438 1.50 +RXJ N C4 H2 109.438 1.50 +RXJ C3 C4 H1 109.480 1.50 +RXJ C3 C4 H2 109.480 1.50 +RXJ H1 C4 H2 108.210 1.50 +RXJ N1 C5 C11 120.452 1.83 +RXJ N1 C5 C6 120.452 1.83 +RXJ C11 C5 C6 119.095 3.00 +RXJ C5 C6 C7 120.224 2.21 +RXJ C5 C6 H3 119.809 1.50 +RXJ C7 C6 H3 119.967 1.50 +RXJ C6 C7 C8 120.235 1.50 +RXJ C6 C7 H4 119.535 1.50 +RXJ C8 C7 H4 120.230 1.50 +RXJ C10 C8 C7 119.980 1.50 +RXJ C10 C8 C9 120.013 1.50 +RXJ C7 C8 C9 120.013 1.50 +RXJ C11 C10 C8 120.235 1.50 +RXJ C11 C10 H5 119.535 1.50 +RXJ C8 C10 H5 120.230 1.50 +RXJ C N C1 110.681 1.50 +RXJ C N C4 110.681 1.50 +RXJ C1 N C4 109.327 1.83 +RXJ N C H7 109.514 1.50 +RXJ N C H8 109.514 1.50 +RXJ N C H9 109.514 1.50 +RXJ H7 C H8 109.444 1.72 +RXJ H7 C H9 109.444 1.72 +RXJ H8 C H9 109.444 1.72 +RXJ N C1 C2 110.904 1.50 +RXJ N C1 H10 109.438 1.50 +RXJ N C1 H11 109.438 1.50 +RXJ C2 C1 H10 109.480 1.50 +RXJ C2 C1 H11 109.480 1.50 +RXJ H10 C1 H11 108.210 1.50 +RXJ C5 C11 C10 120.224 2.21 +RXJ C5 C11 H12 119.809 1.50 +RXJ C10 C11 H12 119.967 1.50 +RXJ C1 C2 N1 110.434 1.50 +RXJ C1 C2 H13 109.538 1.50 +RXJ C1 C2 H14 109.538 1.50 +RXJ N1 C2 H13 109.592 1.50 +RXJ N1 C2 H14 109.592 1.50 +RXJ H13 C2 H14 108.159 1.50 +RXJ C4 C3 N1 110.434 1.50 +RXJ C4 C3 H15 109.538 1.50 +RXJ C4 C3 H16 109.538 1.50 +RXJ N1 C3 H15 109.592 1.50 +RXJ N1 C3 H16 109.592 1.50 +RXJ H15 C3 H16 108.159 1.50 +RXJ C8 C9 N2 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -164,21 +201,21 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RXJ sp2_sp3_1 C3 N1 C2 C1 0.000 10.0 6 -RXJ sp2_sp3_7 C2 N1 C3 C4 0.000 10.0 6 -RXJ sp2_sp2_1 C11 C5 N1 C2 180.000 5.0 2 -RXJ sp3_sp3_22 N1 C3 C4 N 60.000 10.0 3 -RXJ sp3_sp3_17 C3 C4 N C 60.000 10.0 3 -RXJ const_sp2_sp2_2 C10 C11 C5 N1 180.000 5.0 2 -RXJ const_23 N1 C5 C6 C7 180.000 10.0 2 -RXJ const_17 C5 C6 C7 C8 0.000 10.0 2 -RXJ const_14 C6 C7 C8 C9 180.000 10.0 2 -RXJ other_tor_1 N2 C9 C8 C10 90.000 10.0 1 -RXJ const_10 C11 C10 C8 C9 180.000 10.0 2 -RXJ const_sp2_sp2_5 C8 C10 C11 C5 0.000 5.0 2 -RXJ sp3_sp3_32 H7 C N C1 -60.000 10.0 3 -RXJ sp3_sp3_11 C2 C1 N C 180.000 10.0 3 -RXJ sp3_sp3_1 N C1 C2 N1 -60.000 10.0 3 +RXJ sp2_sp3_1 C3 N1 C2 C1 0.000 20.0 6 +RXJ sp2_sp3_2 C2 N1 C3 C4 0.000 20.0 6 +RXJ sp2_sp2_1 C11 C5 N1 C2 180.000 5.0 2 +RXJ sp3_sp3_1 N1 C3 C4 N 60.000 10.0 3 +RXJ sp3_sp3_2 C3 C4 N C 60.000 10.0 3 +RXJ const_0 C10 C11 C5 N1 180.000 0.0 1 +RXJ const_1 N1 C5 C6 C7 180.000 0.0 1 +RXJ const_2 C5 C6 C7 C8 0.000 0.0 1 +RXJ const_3 C6 C7 C8 C9 180.000 0.0 1 +RXJ const_4 C11 C10 C8 C9 180.000 0.0 1 +RXJ const_5 C8 C10 C11 C5 0.000 0.0 1 +RXJ sp3_sp3_3 H7 C N C1 -60.000 10.0 3 +RXJ sp3_sp3_4 C2 C1 N C 180.000 10.0 3 +RXJ sp3_sp3_5 N C1 C2 N1 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -187,43 +224,68 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -RXJ chir_1 N C1 C4 C both +RXJ chir_1 N C1 C4 C both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RXJ plan-1 C10 0.020 -RXJ plan-1 C11 0.020 -RXJ plan-1 C5 0.020 -RXJ plan-1 C6 0.020 -RXJ plan-1 C7 0.020 -RXJ plan-1 C8 0.020 -RXJ plan-1 C9 0.020 -RXJ plan-1 H12 0.020 -RXJ plan-1 H3 0.020 -RXJ plan-1 H4 0.020 -RXJ plan-1 H5 0.020 -RXJ plan-1 N1 0.020 +RXJ plan-1 C10 0.020 +RXJ plan-1 C11 0.020 +RXJ plan-1 C5 0.020 +RXJ plan-1 C6 0.020 +RXJ plan-1 C7 0.020 +RXJ plan-1 C8 0.020 +RXJ plan-1 C9 0.020 +RXJ plan-1 H12 0.020 +RXJ plan-1 H3 0.020 +RXJ plan-1 H4 0.020 +RXJ plan-1 H5 0.020 +RXJ plan-1 N1 0.020 +RXJ plan-2 C2 0.020 +RXJ plan-2 C3 0.020 +RXJ plan-2 C5 0.020 +RXJ plan-2 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RXJ ring-1 N1 NO +RXJ ring-1 C4 NO +RXJ ring-1 N NO +RXJ ring-1 C1 NO +RXJ ring-1 C2 NO +RXJ ring-1 C3 NO +RXJ ring-2 C5 YES +RXJ ring-2 C6 YES +RXJ ring-2 C7 YES +RXJ ring-2 C8 YES +RXJ ring-2 C10 YES +RXJ ring-2 C11 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -RXJ SMILES ACDLabs 12.01 N2(c1ccc(cc1)C#N)CCN(CC2)C -RXJ InChI InChI 1.03 InChI=1S/C12H15N3/c1-14-6-8-15(9-7-14)12-4-2-11(10-13)3-5-12/h2-5H,6-9H2,1H3 -RXJ InChIKey InChI 1.03 ZSDPKKGOSKXEHN-UHFFFAOYSA-N -RXJ SMILES_CANONICAL CACTVS 3.385 CN1CCN(CC1)c2ccc(cc2)C#N -RXJ SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(cc2)C#N -RXJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CN1CCN(CC1)c2ccc(cc2)C#N -RXJ SMILES "OpenEye OEToolkits" 2.0.6 CN1CCN(CC1)c2ccc(cc2)C#N +RXJ SMILES ACDLabs 12.01 "N2(c1ccc(cc1)C#N)CCN(CC2)C" +RXJ InChI InChI 1.03 "InChI=1S/C12H15N3/c1-14-6-8-15(9-7-14)12-4-2-11(10-13)3-5-12/h2-5H,6-9H2,1H3" +RXJ InChIKey InChI 1.03 ZSDPKKGOSKXEHN-UHFFFAOYSA-N +RXJ SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2ccc(cc2)C#N" +RXJ SMILES CACTVS 3.385 "CN1CCN(CC1)c2ccc(cc2)C#N" +RXJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)c2ccc(cc2)C#N" +RXJ SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)c2ccc(cc2)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RXJ acedrg 243 "dictionary generator" -RXJ acedrg_database 11 "data source" -RXJ rdkit 2017.03.2 "Chemoinformatics tool" -RXJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RXJ acedrg 326 "dictionary generator" +RXJ acedrg_database 12 "data source" +RXJ rdkit 2023.03.3 "Chemoinformatics tool" +RXJ servalcat 0.4.120 'optimization tool' diff --git a/r/RXS.cif b/r/RXS.cif index 20a89ded7..acbc5debf 100644 --- a/r/RXS.cif +++ b/r/RXS.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,82 +7,115 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RXS RXS 3-[(2-methyl-1H-imidazol-1-yl)methyl]benzonitrile NON-POLYMER 26 15 . -# +RXS RXS "3-[(2-methyl-1H-imidazol-1-yl)methyl]benzonitrile" NON-POLYMER 26 15 . + data_comp_RXS -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RXS N1 N NT 0 14.935 -18.580 -15.046 -RXS C4 C CH2 0 15.095 -18.263 -13.632 -RXS C5 C CR6 0 13.779 -18.067 -12.917 -RXS C6 C CR16 0 12.910 -19.134 -12.735 -RXS C7 C CR16 0 11.700 -18.958 -12.079 -RXS C8 C CR16 0 11.339 -17.714 -11.595 -RXS C10 C CSP 0 11.847 -15.343 -11.278 -RXS N N NRD5 0 14.606 -18.408 -17.237 -RXS C C CH3 0 14.523 -16.263 -15.959 -RXS C1 C CR5 0 14.683 -17.732 -16.104 -RXS C11 C CR16 0 13.414 -16.819 -12.431 -RXS C2 C CR15 0 14.814 -19.733 -16.906 -RXS C3 C CR15 0 15.017 -19.857 -15.577 -RXS C9 C CR6 0 12.202 -16.640 -11.772 -RXS N2 N NSP 0 11.543 -14.295 -10.917 -RXS H1 H H 0 15.633 -17.445 -13.551 -RXS H2 H H 0 15.589 -18.992 -13.198 -RXS H3 H H 0 13.145 -19.988 -13.061 -RXS H4 H H 0 11.122 -19.688 -11.963 -RXS H5 H H 0 10.518 -17.600 -11.151 -RXS H6 H H 0 13.987 -16.070 -15.173 -RXS H7 H H 0 14.082 -15.904 -16.746 -RXS H8 H H 0 15.396 -15.849 -15.862 -RXS H9 H H 0 13.996 -16.085 -12.548 -RXS H10 H H 0 14.814 -20.443 -17.524 -RXS H11 H H 0 15.181 -20.643 -15.090 +RXS N1 N1 N NH0 0 14.836 -18.585 -15.208 +RXS C4 C1 C CH2 0 15.167 -18.213 -13.833 +RXS C5 C2 C CR6 0 13.969 -18.020 -12.929 +RXS C6 C3 C CR16 0 13.189 -19.103 -12.560 +RXS C7 C4 C CR16 0 12.091 -18.938 -11.733 +RXS C8 C5 C CR16 0 11.753 -17.686 -11.259 +RXS C10 C6 C CSP 0 12.193 -15.283 -11.137 +RXS N N2 N N20 0 14.202 -18.499 -17.320 +RXS C C7 C CH3 0 14.134 -16.318 -16.129 +RXS C1 C8 C CR5 0 14.382 -17.782 -16.224 +RXS C11 C9 C CR16 0 13.627 -16.764 -12.449 +RXS C2 C10 C CR15 0 14.543 -19.795 -16.997 +RXS C3 C11 C CR15 0 14.932 -19.862 -15.708 +RXS C9 C12 C CR6 0 12.527 -16.597 -11.620 +RXS N2 N3 N NSP 0 11.928 -14.239 -10.753 +RXS H1 H1 H H 0 15.706 -17.391 -13.847 +RXS H2 H2 H H 0 15.737 -18.917 -13.452 +RXS H3 H3 H H 0 13.408 -19.965 -12.878 +RXS H4 H4 H H 0 11.573 -19.683 -11.493 +RXS H5 H5 H H 0 11.005 -17.579 -10.695 +RXS H6 H6 H H 0 13.529 -16.134 -15.392 +RXS H7 H7 H H 0 13.736 -16.001 -16.956 +RXS H8 H8 H H 0 14.973 -15.854 -15.979 +RXS H9 H9 H H 0 14.150 -16.016 -12.692 +RXS H10 H10 H H 0 14.507 -20.531 -17.602 +RXS H11 H11 H H 0 15.217 -20.627 -15.234 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RXS N1 N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]HH){1|H<1>} +RXS C4 C(C[6a]C[6a]2)(N[5a]C[5a]2)(H)2 +RXS C5 C[6a](C[6a]C[6a]H)2(CN[5a]HH){1|C<2>,1|C<3>,1|H<1>} +RXS C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +RXS C7 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|C<4>} +RXS C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +RXS C10 C(C[6a]C[6a]2)(N) +RXS N N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<4>,1|H<1>} +RXS C C(C[5a]N[5a]2)(H)3 +RXS C1 C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){2|H<1>} +RXS C11 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +RXS C2 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|C<4>} +RXS C3 C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>} +RXS C9 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|H<1>} +RXS N2 N(CC[6a]) +RXS H1 H(CC[6a]N[5a]H) +RXS H2 H(CC[6a]N[5a]H) +RXS H3 H(C[6a]C[6a]2) +RXS H4 H(C[6a]C[6a]2) +RXS H5 H(C[6a]C[6a]2) +RXS H6 H(CC[5a]HH) +RXS H7 H(CC[5a]HH) +RXS H8 H(CC[5a]HH) +RXS H9 H(C[6a]C[6a]2) +RXS H10 H(C[5a]C[5a]N[5a]) +RXS H11 H(C[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RXS N C2 SINGLE y 1.379 0.0100 1.379 0.0100 -RXS N C1 DOUBLE y 1.322 0.0100 1.322 0.0100 -RXS C2 C3 DOUBLE y 1.349 0.0100 1.349 0.0100 -RXS C C1 SINGLE n 1.485 0.0100 1.485 0.0100 -RXS N1 C1 SINGLE y 1.389 0.0200 1.389 0.0200 -RXS N1 C3 SINGLE y 1.390 0.0195 1.390 0.0195 -RXS N1 C4 SINGLE n 1.458 0.0100 1.458 0.0100 -RXS C4 C5 SINGLE n 1.510 0.0100 1.510 0.0100 -RXS C5 C6 DOUBLE y 1.384 0.0100 1.384 0.0100 -RXS C6 C7 SINGLE y 1.383 0.0105 1.383 0.0105 -RXS C5 C11 SINGLE y 1.385 0.0100 1.385 0.0100 -RXS C7 C8 DOUBLE y 1.377 0.0109 1.377 0.0109 -RXS C11 C9 DOUBLE y 1.389 0.0100 1.389 0.0100 -RXS C8 C9 SINGLE y 1.384 0.0119 1.384 0.0119 -RXS C10 C9 SINGLE n 1.433 0.0140 1.433 0.0140 -RXS C10 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -RXS C4 H1 SINGLE n 1.089 0.0100 0.982 0.0178 -RXS C4 H2 SINGLE n 1.089 0.0100 0.982 0.0178 -RXS C6 H3 SINGLE n 1.082 0.0130 0.944 0.0174 -RXS C7 H4 SINGLE n 1.082 0.0130 0.938 0.0101 -RXS C8 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -RXS C H6 SINGLE n 1.089 0.0100 0.971 0.0200 -RXS C H7 SINGLE n 1.089 0.0100 0.971 0.0200 -RXS C H8 SINGLE n 1.089 0.0100 0.971 0.0200 -RXS C11 H9 SINGLE n 1.082 0.0130 0.944 0.0123 -RXS C2 H10 SINGLE n 1.082 0.0130 0.941 0.0103 -RXS C3 H11 SINGLE n 1.082 0.0130 0.939 0.0102 +RXS N C2 SINGLE y 1.380 0.0100 1.380 0.0100 +RXS N C1 DOUBLE y 1.323 0.0100 1.323 0.0100 +RXS C2 C3 DOUBLE y 1.349 0.0100 1.349 0.0100 +RXS C C1 SINGLE n 1.486 0.0100 1.486 0.0100 +RXS N1 C1 SINGLE y 1.367 0.0122 1.367 0.0122 +RXS N1 C3 SINGLE y 1.373 0.0100 1.373 0.0100 +RXS N1 C4 SINGLE n 1.460 0.0100 1.460 0.0100 +RXS C4 C5 SINGLE n 1.511 0.0100 1.511 0.0100 +RXS C5 C6 DOUBLE y 1.384 0.0100 1.384 0.0100 +RXS C6 C7 SINGLE y 1.383 0.0130 1.383 0.0130 +RXS C5 C11 SINGLE y 1.387 0.0100 1.387 0.0100 +RXS C7 C8 DOUBLE y 1.380 0.0112 1.380 0.0112 +RXS C11 C9 DOUBLE y 1.388 0.0100 1.388 0.0100 +RXS C8 C9 SINGLE y 1.384 0.0100 1.384 0.0100 +RXS C10 C9 SINGLE n 1.440 0.0100 1.440 0.0100 +RXS C10 N2 TRIPLE n 1.143 0.0104 1.143 0.0104 +RXS C4 H1 SINGLE n 1.092 0.0100 0.982 0.0192 +RXS C4 H2 SINGLE n 1.092 0.0100 0.982 0.0192 +RXS C6 H3 SINGLE n 1.085 0.0150 0.944 0.0143 +RXS C7 H4 SINGLE n 1.085 0.0150 0.938 0.0100 +RXS C8 H5 SINGLE n 1.085 0.0150 0.943 0.0163 +RXS C H6 SINGLE n 1.092 0.0100 0.971 0.0200 +RXS C H7 SINGLE n 1.092 0.0100 0.971 0.0200 +RXS C H8 SINGLE n 1.092 0.0100 0.971 0.0200 +RXS C11 H9 SINGLE n 1.085 0.0150 0.945 0.0132 +RXS C2 H10 SINGLE n 1.085 0.0150 0.953 0.0200 +RXS C3 H11 SINGLE n 1.085 0.0150 0.944 0.0160 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -91,50 +123,51 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RXS C1 N1 C3 108.641 1.96 -RXS C1 N1 C4 124.795 3.00 -RXS C3 N1 C4 121.985 2.29 -RXS N1 C4 C5 113.138 1.61 -RXS N1 C4 H1 108.856 1.50 -RXS N1 C4 H2 108.856 1.50 -RXS C5 C4 H1 109.049 1.50 -RXS C5 C4 H2 109.049 1.50 -RXS H1 C4 H2 107.959 1.50 -RXS C4 C5 C6 120.676 1.50 -RXS C4 C5 C11 120.361 1.50 -RXS C6 C5 C11 118.963 1.50 -RXS C5 C6 C7 120.517 1.50 -RXS C5 C6 H3 119.738 1.50 -RXS C7 C6 H3 119.745 1.50 -RXS C6 C7 C8 119.990 1.50 -RXS C6 C7 H4 120.005 1.50 -RXS C8 C7 H4 120.005 1.50 -RXS C7 C8 C9 119.080 1.50 -RXS C7 C8 H5 120.220 1.50 -RXS C9 C8 H5 120.700 1.50 -RXS C9 C10 N2 177.968 1.50 -RXS C2 N C1 106.914 1.87 -RXS C1 C H6 109.575 1.50 -RXS C1 C H7 109.575 1.50 -RXS C1 C H8 109.575 1.50 -RXS H6 C H7 109.308 2.38 -RXS H6 C H8 109.308 2.38 -RXS H7 C H8 109.308 2.38 -RXS N C1 C 124.834 1.50 -RXS N C1 N1 112.572 1.94 -RXS C C1 N1 122.594 1.62 -RXS C5 C11 C9 121.089 1.50 -RXS C5 C11 H9 119.298 1.50 -RXS C9 C11 H9 119.612 1.50 -RXS N C2 C3 110.276 1.50 -RXS N C2 H10 124.499 1.50 -RXS C3 C2 H10 125.217 1.50 -RXS C2 C3 N1 107.684 2.05 -RXS C2 C3 H11 127.240 1.85 -RXS N1 C3 H11 125.075 1.80 -RXS C11 C9 C8 120.361 1.50 -RXS C11 C9 C10 119.590 1.50 -RXS C8 C9 C10 120.049 1.50 +RXS C1 N1 C3 107.176 1.50 +RXS C1 N1 C4 127.363 1.50 +RXS C3 N1 C4 125.461 2.57 +RXS N1 C4 C5 114.395 1.83 +RXS N1 C4 H1 108.460 1.50 +RXS N1 C4 H2 108.460 1.50 +RXS C5 C4 H1 109.083 1.50 +RXS C5 C4 H2 109.083 1.50 +RXS H1 C4 H2 107.993 2.47 +RXS C4 C5 C6 120.673 2.12 +RXS C4 C5 C11 120.541 1.50 +RXS C6 C5 C11 118.787 1.50 +RXS C5 C6 C7 120.556 1.50 +RXS C5 C6 H3 119.715 1.50 +RXS C7 C6 H3 119.730 1.50 +RXS C6 C7 C8 120.136 1.50 +RXS C6 C7 H4 119.932 1.50 +RXS C8 C7 H4 119.932 1.50 +RXS C7 C8 C9 119.027 1.50 +RXS C7 C8 H5 120.272 1.50 +RXS C9 C8 H5 120.701 1.50 +RXS C9 C10 N2 180.000 3.00 +RXS C2 N C1 106.792 3.00 +RXS C1 C H6 109.655 1.58 +RXS C1 C H7 109.655 1.58 +RXS C1 C H8 109.655 1.58 +RXS H6 C H7 109.274 3.00 +RXS H6 C H8 109.274 3.00 +RXS H7 C H8 109.274 3.00 +RXS N C1 C 124.969 1.50 +RXS N C1 N1 110.229 1.50 +RXS C C1 N1 124.801 1.50 +RXS C5 C11 C9 120.998 1.50 +RXS C5 C11 H9 119.243 1.50 +RXS C9 C11 H9 119.759 1.50 +RXS N C2 C3 109.950 1.50 +RXS N C2 H10 124.635 1.70 +RXS C3 C2 H10 125.415 2.93 +RXS C2 C3 N1 105.852 1.50 +RXS C2 C3 H11 127.727 3.00 +RXS N1 C3 H11 126.421 1.83 +RXS C11 C9 C8 120.496 1.50 +RXS C11 C9 C10 119.514 1.50 +RXS C8 C9 C10 119.990 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -145,66 +178,85 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RXS sp2_sp3_8 C1 N1 C4 C5 -90.000 10.0 6 -RXS const_34 C2 C3 N1 C4 180.000 10.0 2 -RXS const_24 C C1 N1 C4 0.000 10.0 2 -RXS const_18 C5 C11 C9 C10 180.000 10.0 2 -RXS const_29 N C2 C3 N1 0.000 10.0 2 -RXS sp2_sp3_14 C6 C5 C4 N1 -90.000 10.0 6 -RXS const_38 C9 C11 C5 C4 180.000 10.0 2 -RXS const_sp2_sp2_3 C4 C5 C6 C7 180.000 5.0 2 -RXS const_sp2_sp2_5 C5 C6 C7 C8 0.000 5.0 2 -RXS const_sp2_sp2_9 C6 C7 C8 C9 0.000 5.0 2 -RXS const_14 C7 C8 C9 C10 180.000 10.0 2 -RXS other_tor_1 N2 C10 C9 C11 90.000 10.0 1 -RXS const_27 C3 C2 N C1 0.000 10.0 2 -RXS const_26 C C1 N C2 180.000 10.0 2 -RXS sp2_sp3_1 N C1 C H6 150.000 10.0 6 +RXS sp2_sp3_1 C1 N1 C4 C5 -90.000 20.0 6 +RXS const_0 C2 C3 N1 C4 180.000 0.0 1 +RXS const_1 C C1 N1 C4 0.000 0.0 1 +RXS const_2 C5 C11 C9 C10 180.000 0.0 1 +RXS const_3 N C2 C3 N1 0.000 0.0 1 +RXS sp2_sp3_2 C6 C5 C4 N1 -90.000 20.0 6 +RXS const_4 C9 C11 C5 C4 180.000 0.0 1 +RXS const_5 C4 C5 C6 C7 180.000 0.0 1 +RXS const_6 C5 C6 C7 C8 0.000 0.0 1 +RXS const_7 C6 C7 C8 C9 0.000 0.0 1 +RXS const_8 C7 C8 C9 C10 180.000 0.0 1 +RXS const_9 C3 C2 N C1 0.000 0.0 1 +RXS const_10 C C1 N C2 180.000 0.0 1 +RXS sp2_sp3_3 N C1 C H6 150.000 20.0 6 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RXS plan-1 C 0.020 -RXS plan-1 C1 0.020 -RXS plan-1 C2 0.020 -RXS plan-1 C3 0.020 -RXS plan-1 C4 0.020 -RXS plan-1 H10 0.020 -RXS plan-1 H11 0.020 -RXS plan-1 N 0.020 -RXS plan-1 N1 0.020 -RXS plan-2 C10 0.020 -RXS plan-2 C11 0.020 -RXS plan-2 C4 0.020 -RXS plan-2 C5 0.020 -RXS plan-2 C6 0.020 -RXS plan-2 C7 0.020 -RXS plan-2 C8 0.020 -RXS plan-2 C9 0.020 -RXS plan-2 H3 0.020 -RXS plan-2 H4 0.020 -RXS plan-2 H5 0.020 -RXS plan-2 H9 0.020 +RXS plan-1 C 0.020 +RXS plan-1 C1 0.020 +RXS plan-1 C2 0.020 +RXS plan-1 C3 0.020 +RXS plan-1 C4 0.020 +RXS plan-1 H10 0.020 +RXS plan-1 H11 0.020 +RXS plan-1 N 0.020 +RXS plan-1 N1 0.020 +RXS plan-2 C10 0.020 +RXS plan-2 C11 0.020 +RXS plan-2 C4 0.020 +RXS plan-2 C5 0.020 +RXS plan-2 C6 0.020 +RXS plan-2 C7 0.020 +RXS plan-2 C8 0.020 +RXS plan-2 C9 0.020 +RXS plan-2 H3 0.020 +RXS plan-2 H4 0.020 +RXS plan-2 H5 0.020 +RXS plan-2 H9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RXS ring-1 N1 YES +RXS ring-1 N YES +RXS ring-1 C1 YES +RXS ring-1 C2 YES +RXS ring-1 C3 YES +RXS ring-2 C5 YES +RXS ring-2 C6 YES +RXS ring-2 C7 YES +RXS ring-2 C8 YES +RXS ring-2 C11 YES +RXS ring-2 C9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -RXS SMILES ACDLabs 12.01 n2(Cc1cc(ccc1)C#N)c(ncc2)C -RXS InChI InChI 1.03 InChI=1S/C12H11N3/c1-10-14-5-6-15(10)9-12-4-2-3-11(7-12)8-13/h2-7H,9H2,1H3 -RXS InChIKey InChI 1.03 HMXUYPBDUYSWMA-UHFFFAOYSA-N -RXS SMILES_CANONICAL CACTVS 3.385 Cc1nccn1Cc2cccc(c2)C#N -RXS SMILES CACTVS 3.385 Cc1nccn1Cc2cccc(c2)C#N -RXS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1nccn1Cc2cccc(c2)C#N -RXS SMILES "OpenEye OEToolkits" 2.0.6 Cc1nccn1Cc2cccc(c2)C#N +RXS SMILES ACDLabs 12.01 "n2(Cc1cc(ccc1)C#N)c(ncc2)C" +RXS InChI InChI 1.03 "InChI=1S/C12H11N3/c1-10-14-5-6-15(10)9-12-4-2-3-11(7-12)8-13/h2-7H,9H2,1H3" +RXS InChIKey InChI 1.03 HMXUYPBDUYSWMA-UHFFFAOYSA-N +RXS SMILES_CANONICAL CACTVS 3.385 "Cc1nccn1Cc2cccc(c2)C#N" +RXS SMILES CACTVS 3.385 "Cc1nccn1Cc2cccc(c2)C#N" +RXS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1nccn1Cc2cccc(c2)C#N" +RXS SMILES "OpenEye OEToolkits" 2.0.6 "Cc1nccn1Cc2cccc(c2)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RXS acedrg 243 "dictionary generator" -RXS acedrg_database 11 "data source" -RXS rdkit 2017.03.2 "Chemoinformatics tool" -RXS refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RXS acedrg 326 "dictionary generator" +RXS acedrg_database 12 "data source" +RXS rdkit 2023.03.3 "Chemoinformatics tool" +RXS servalcat 0.4.120 'optimization tool' diff --git a/r/RXV.cif b/r/RXV.cif index b5263fe05..1efedec75 100644 --- a/r/RXV.cif +++ b/r/RXV.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,153 +7,220 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RXV RXV 6-METHOXY-4-(2-{4-[([1,3]OXATHIOLO[5,4-C]PYRIDIN-6-YLMETHYL)AMINO]PIPERIDIN-1-YL}ETHYL)QUINOLINE-3-CARBONITRILE NON-POLYMER 60 33 . -# +RXV RXV "6-METHOXY-4-(2-{4-[([1,3]OXATHIOLO[5,4-C]PYRIDIN-6-YLMETHYL)AMINO]PIPERIDIN-1-YL}ETHYL)QUINOLINE-3-CARBONITRILE" NON-POLYMER 60 33 . + data_comp_RXV -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RXV N11 N NSP 0 6.323 49.911 44.988 -RXV C10 C CSP 0 6.455 50.264 43.903 -RXV C9 C CR6 0 6.571 50.699 42.533 -RXV C12 C CR6 0 6.495 49.832 41.423 -RXV C32 C CR66 0 6.634 50.411 40.111 -RXV C33 C CR16 0 6.584 49.660 38.899 -RXV C3 C CR6 0 6.723 50.290 37.684 -RXV O2 O O2 0 6.686 49.662 36.468 -RXV C1 C CH3 0 7.639 48.632 36.221 -RXV C4 C CR16 0 6.914 51.689 37.614 -RXV C5 C CR16 0 6.967 52.431 38.750 -RXV C6 C CR66 0 6.830 51.827 40.027 -RXV N7 N NRD6 0 6.896 52.651 41.125 -RXV C8 C CR16 0 6.773 52.123 42.322 -RXV C13 C CH2 0 6.290 48.339 41.610 -RXV C14 C CH2 0 7.600 47.557 41.550 -RXV N15 N NT 0 7.461 46.098 41.378 -RXV C16 C CH2 0 6.615 45.462 42.401 -RXV C17 C CH2 0 6.702 43.945 42.307 -RXV C18 C CH1 0 6.309 43.461 40.915 -RXV C19 C CH2 0 7.112 44.199 39.847 -RXV C20 C CH2 0 7.016 45.707 40.032 -RXV N21 N NT1 0 6.470 42.001 40.800 -RXV C22 C CH2 0 5.343 41.215 41.320 -RXV C23 C CR6 0 5.636 39.739 41.416 -RXV C24 C CR16 0 4.906 38.792 40.708 -RXV C25 C CR56 0 5.228 37.453 40.856 -RXV S26 S S2 0 4.535 36.062 40.112 -RXV C27 C CH2 0 5.928 35.059 40.606 -RXV O28 O O2 0 6.506 35.711 41.745 -RXV C29 C CR56 0 6.287 37.078 41.676 -RXV C30 C CR16 0 6.979 38.085 42.372 -RXV N31 N NRD6 0 6.649 39.381 42.228 -RXV H33 H H 0 6.457 48.724 38.924 -RXV H11C H H 0 7.466 47.883 36.814 -RXV H12C H H 0 8.535 48.972 36.379 -RXV H13C H H 0 7.563 48.337 35.299 -RXV H4 H H 0 7.007 52.109 36.769 -RXV H5 H H 0 7.096 53.367 38.691 -RXV H8 H H 0 6.818 52.689 43.070 -RXV H131 H H 0 5.677 48.013 40.921 -RXV H132 H H 0 5.860 48.179 42.475 -RXV H141 H H 0 8.096 47.721 42.376 -RXV H142 H H 0 8.138 47.905 40.812 -RXV H161 H H 0 6.903 45.750 43.285 -RXV H162 H H 0 5.690 45.737 42.278 -RXV H171 H H 0 6.105 43.542 42.975 -RXV H172 H H 0 7.619 43.657 42.507 -RXV H18 H H 0 5.353 43.673 40.777 -RXV H191 H H 0 6.772 43.957 38.958 -RXV H192 H H 0 8.053 43.923 39.897 -RXV H201 H H 0 7.568 46.151 39.365 -RXV H202 H H 0 6.094 45.989 39.900 -RXV H21 H H 0 6.571 41.788 39.946 -RXV H221 H H 0 4.567 41.348 40.734 -RXV H222 H H 0 5.104 41.548 42.211 -RXV H24 H H 0 4.200 39.058 40.143 -RXV H271 H H 0 6.581 35.002 39.878 -RXV H272 H H 0 5.631 34.157 40.843 -RXV H30 H H 0 7.692 37.865 42.949 +RXV N11 N11 N NSP 0 6.481 50.010 44.928 +RXV C10 C10 C CSP 0 6.609 50.347 43.843 +RXV C9 C9 C CR6 0 6.770 50.771 42.474 +RXV C12 C12 C CR6 0 6.660 49.900 41.376 +RXV C32 C32 C CR66 0 6.856 50.493 40.053 +RXV C33 C33 C CR16 0 6.786 49.763 38.833 +RXV C3 C3 C CR6 0 6.982 50.393 37.623 +RXV O2 O2 O O 0 6.971 49.930 36.328 +RXV C1 C1 C CH3 0 6.737 48.548 36.040 +RXV C4 C4 C CR16 0 7.255 51.773 37.583 +RXV C5 C5 C CR16 0 7.328 52.498 38.726 +RXV C6 C6 C CR66 0 7.134 51.891 39.990 +RXV N7 N7 N N20 0 7.228 52.705 41.090 +RXV C8 C8 C CR16 0 7.055 52.169 42.271 +RXV C13 C13 C CH2 0 6.363 48.428 41.596 +RXV C14 C14 C CH2 0 7.647 47.548 41.585 +RXV N15 N15 N N30 0 7.468 46.068 41.453 +RXV C16 C16 C CH2 0 6.728 45.441 42.579 +RXV C17 C17 C CH2 0 6.765 43.895 42.486 +RXV C18 C18 C CH1 0 6.250 43.401 41.134 +RXV C19 C19 C CH2 0 6.986 44.085 39.987 +RXV C20 C20 C CH2 0 6.957 45.629 40.127 +RXV N21 N21 N N31 0 6.362 41.938 40.936 +RXV C22 C22 C CH2 0 5.183 41.130 41.324 +RXV C23 C23 C CR6 0 5.498 39.658 41.392 +RXV C24 C24 C CR16 0 5.289 38.819 40.338 +RXV C25 C25 C CR56 0 5.627 37.484 40.488 +RXV S26 S26 S S2 0 5.435 36.227 39.290 +RXV C27 C27 C CH2 0 6.282 35.090 40.415 +RXV O28 O28 O O 0 6.416 35.680 41.718 +RXV C29 C29 C CR56 0 6.130 37.033 41.688 +RXV C30 C30 C CR16 0 6.322 37.940 42.722 +RXV N31 N31 N N20 0 6.006 39.236 42.562 +RXV H33 H33 H H 0 6.605 48.838 38.853 +RXV H11C H11C H H 0 7.419 48.008 36.471 +RXV H12C H12C H H 0 6.772 48.408 35.080 +RXV H13C H13C H H 0 5.862 48.292 36.373 +RXV H4 H4 H H 0 7.389 52.200 36.748 +RXV H5 H5 H H 0 7.513 53.424 38.681 +RXV H8 H8 H H 0 7.121 52.732 43.025 +RXV H131 H131 H H 0 5.741 48.121 40.907 +RXV H132 H132 H H 0 5.898 48.313 42.448 +RXV H141 H141 H H 0 8.141 47.723 42.415 +RXV H142 H142 H H 0 8.218 47.855 40.848 +RXV H161 H161 H H 0 5.799 45.739 42.576 +RXV H162 H162 H H 0 7.130 45.716 43.424 +RXV H171 H171 H H 0 6.209 43.510 43.208 +RXV H172 H172 H H 0 7.694 43.581 42.619 +RXV H18 H18 H H 0 5.304 43.655 41.067 +RXV H191 H191 H H 0 6.564 43.827 39.131 +RXV H192 H192 H H 0 7.925 43.774 39.968 +RXV H201 H201 H H 0 7.507 46.020 39.424 +RXV H202 H202 H H 0 6.042 45.944 40.003 +RXV H21 H21 H H 0 7.086 41.651 41.350 +RXV H221 H221 H H 0 4.464 41.277 40.669 +RXV H222 H222 H H 0 4.859 41.425 42.205 +RXV H24 H24 H H 0 4.938 39.139 39.525 +RXV H271 H271 H H 0 7.166 34.882 40.048 +RXV H272 H272 H H 0 5.764 34.260 40.475 +RXV H30 H30 H H 0 6.673 37.661 43.547 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RXV N11 N(CC[6a]) +RXV C10 C(C[6a]C[6a]2)(N) +RXV C9 C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]H)(CN){2|C<3>} +RXV C12 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(CCHH){1|N<2>,2|C<3>,2|H<1>} +RXV C32 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|C<2>,1|H<1>,1|O<2>,2|C<3>} +RXV C33 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +RXV C3 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(OC){1|H<1>,2|C<3>} +RXV O2 O(C[6a]C[6a]2)(CH3) +RXV C1 C(OC[6a])(H)3 +RXV C4 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +RXV C5 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>} +RXV C6 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,2|C<3>,3|H<1>} +RXV N7 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>} +RXV C8 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(H){1|C<4>,2|C<3>} +RXV C13 C(C[6a]C[6a,6a]C[6a])(CN[6]HH)(H)2 +RXV C14 C(N[6]C[6]2)(CC[6a]HH)(H)2 +RXV N15 N[6](C[6]C[6]HH)2(CCHH){1|C<4>,4|H<1>} +RXV C16 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +RXV C17 C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +RXV C18 C[6](C[6]C[6]HH)2(NCH)(H){1|N<3>,4|H<1>} +RXV C19 C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +RXV C20 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|N<3>,3|H<1>} +RXV N21 N(C[6]C[6]2H)(CC[6a]HH)(H) +RXV C22 C(C[6a]C[6a]N[6a])(NC[6]H)(H)2 +RXV C23 C[6a](C[6a]C[5,6a]H)(N[6a]C[6a])(CHHN){1|C<3>,1|H<1>,1|S<2>} +RXV C24 C[6a](C[5,6a]C[5,6a]S[5])(C[6a]N[6a]C)(H){1|C<3>,1|C<4>,1|O<2>} +RXV C25 C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<4>,1|N<2>,3|H<1>} +RXV S26 S[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH){1|H<1>,2|C<3>} +RXV C27 C[5](O[5]C[5,6a])(S[5]C[5,6a])(H)2{2|C<3>} +RXV O28 O[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]HH){1|C<3>,1|H<1>,1|N<2>} +RXV C29 C[5,6a](C[5,6a]C[6a]S[5])(C[6a]N[6a]H)(O[5]C[5]){1|C<3>,3|H<1>} +RXV C30 C[6a](C[5,6a]C[5,6a]O[5])(N[6a]C[6a])(H){1|C<3>,1|S<2>,2|C<4>} +RXV N31 N[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C){1|C<3>,1|H<1>,1|O<2>} +RXV H33 H(C[6a]C[6a,6a]C[6a]) +RXV H11C H(CHHO) +RXV H12C H(CHHO) +RXV H13C H(CHHO) +RXV H4 H(C[6a]C[6a]2) +RXV H5 H(C[6a]C[6a,6a]C[6a]) +RXV H8 H(C[6a]C[6a]N[6a]) +RXV H131 H(CC[6a]CH) +RXV H132 H(CC[6a]CH) +RXV H141 H(CN[6]CH) +RXV H142 H(CN[6]CH) +RXV H161 H(C[6]C[6]N[6]H) +RXV H162 H(C[6]C[6]N[6]H) +RXV H171 H(C[6]C[6]2H) +RXV H172 H(C[6]C[6]2H) +RXV H18 H(C[6]C[6]2N) +RXV H191 H(C[6]C[6]2H) +RXV H192 H(C[6]C[6]2H) +RXV H201 H(C[6]C[6]N[6]H) +RXV H202 H(C[6]C[6]N[6]H) +RXV H21 H(NC[6]C) +RXV H221 H(CC[6a]HN) +RXV H222 H(CC[6a]HN) +RXV H24 H(C[6a]C[5,6a]C[6a]) +RXV H271 H(C[5]O[5]S[5]H) +RXV H272 H(C[5]O[5]S[5]H) +RXV H30 H(C[6a]C[5,6a]N[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RXV N11 C10 TRIPLE n 1.149 0.0200 1.149 0.0200 -RXV C10 C9 SINGLE n 1.440 0.0102 1.440 0.0102 -RXV C9 C12 DOUBLE y 1.402 0.0118 1.402 0.0118 -RXV C9 C8 SINGLE y 1.447 0.0174 1.447 0.0174 -RXV C12 C32 SINGLE y 1.425 0.0136 1.425 0.0136 -RXV C12 C13 SINGLE n 1.512 0.0100 1.512 0.0100 -RXV C32 C33 DOUBLE y 1.419 0.0100 1.419 0.0100 -RXV C32 C6 SINGLE y 1.424 0.0100 1.424 0.0100 -RXV C33 C3 SINGLE y 1.372 0.0100 1.372 0.0100 -RXV C3 O2 SINGLE n 1.368 0.0100 1.368 0.0100 -RXV C3 C4 DOUBLE y 1.410 0.0112 1.410 0.0112 -RXV O2 C1 SINGLE n 1.424 0.0117 1.424 0.0117 -RXV C4 C5 SINGLE y 1.356 0.0100 1.356 0.0100 -RXV C5 C6 DOUBLE y 1.416 0.0100 1.416 0.0100 -RXV C6 N7 SINGLE y 1.370 0.0100 1.370 0.0100 -RXV N7 C8 DOUBLE y 1.311 0.0100 1.311 0.0100 -RXV C13 C14 SINGLE n 1.522 0.0126 1.522 0.0126 -RXV C14 N15 SINGLE n 1.468 0.0117 1.468 0.0117 -RXV N15 C16 SINGLE n 1.464 0.0160 1.464 0.0160 -RXV N15 C20 SINGLE n 1.464 0.0160 1.464 0.0160 -RXV C16 C17 SINGLE n 1.517 0.0183 1.517 0.0183 -RXV C17 C18 SINGLE n 1.521 0.0126 1.521 0.0126 -RXV C18 C19 SINGLE n 1.521 0.0126 1.521 0.0126 -RXV C18 N21 SINGLE n 1.471 0.0100 1.471 0.0100 -RXV C19 C20 SINGLE n 1.517 0.0183 1.517 0.0183 -RXV N21 C22 SINGLE n 1.468 0.0109 1.468 0.0109 -RXV C22 C23 SINGLE n 1.507 0.0100 1.507 0.0100 -RXV C23 C24 DOUBLE y 1.384 0.0126 1.384 0.0126 -RXV C23 N31 SINGLE y 1.341 0.0100 1.341 0.0100 -RXV C24 C25 SINGLE y 1.384 0.0100 1.384 0.0100 -RXV C25 S26 SINGLE n 1.739 0.0135 1.739 0.0135 -RXV C25 C29 DOUBLE y 1.383 0.0122 1.383 0.0122 -RXV S26 C27 SINGLE n 1.817 0.0200 1.817 0.0200 -RXV C27 O28 SINGLE n 1.428 0.0106 1.428 0.0106 -RXV O28 C29 SINGLE n 1.375 0.0100 1.375 0.0100 -RXV C29 C30 SINGLE y 1.391 0.0200 1.391 0.0200 -RXV C30 N31 DOUBLE y 1.338 0.0100 1.338 0.0100 -RXV C33 H33 SINGLE n 1.082 0.0130 0.947 0.0146 -RXV C1 H11C SINGLE n 1.089 0.0100 0.971 0.0157 -RXV C1 H12C SINGLE n 1.089 0.0100 0.971 0.0157 -RXV C1 H13C SINGLE n 1.089 0.0100 0.971 0.0157 -RXV C4 H4 SINGLE n 1.082 0.0130 0.948 0.0200 -RXV C5 H5 SINGLE n 1.082 0.0130 0.946 0.0200 -RXV C8 H8 SINGLE n 1.082 0.0130 0.940 0.0102 -RXV C13 H131 SINGLE n 1.089 0.0100 0.981 0.0150 -RXV C13 H132 SINGLE n 1.089 0.0100 0.981 0.0150 -RXV C14 H141 SINGLE n 1.089 0.0100 0.977 0.0100 -RXV C14 H142 SINGLE n 1.089 0.0100 0.977 0.0100 -RXV C16 H161 SINGLE n 1.089 0.0100 0.973 0.0129 -RXV C16 H162 SINGLE n 1.089 0.0100 0.973 0.0129 -RXV C17 H171 SINGLE n 1.089 0.0100 0.982 0.0100 -RXV C17 H172 SINGLE n 1.089 0.0100 0.982 0.0100 -RXV C18 H18 SINGLE n 1.089 0.0100 0.988 0.0199 -RXV C19 H191 SINGLE n 1.089 0.0100 0.982 0.0100 -RXV C19 H192 SINGLE n 1.089 0.0100 0.982 0.0100 -RXV C20 H201 SINGLE n 1.089 0.0100 0.973 0.0129 -RXV C20 H202 SINGLE n 1.089 0.0100 0.973 0.0129 -RXV N21 H21 SINGLE n 1.036 0.0160 0.885 0.0200 -RXV C22 H221 SINGLE n 1.089 0.0100 0.981 0.0172 -RXV C22 H222 SINGLE n 1.089 0.0100 0.981 0.0172 -RXV C24 H24 SINGLE n 1.082 0.0130 0.942 0.0171 -RXV C27 H271 SINGLE n 1.089 0.0100 0.979 0.0153 -RXV C27 H272 SINGLE n 1.089 0.0100 0.979 0.0153 -RXV C30 H30 SINGLE n 1.082 0.0130 0.943 0.0136 +RXV N11 C10 TRIPLE n 1.143 0.0104 1.143 0.0104 +RXV C10 C9 SINGLE n 1.442 0.0100 1.442 0.0100 +RXV C9 C12 DOUBLE y 1.404 0.0121 1.404 0.0121 +RXV C9 C8 SINGLE y 1.453 0.0200 1.453 0.0200 +RXV C12 C32 SINGLE y 1.439 0.0180 1.439 0.0180 +RXV C12 C13 SINGLE n 1.512 0.0100 1.512 0.0100 +RXV C32 C33 DOUBLE y 1.419 0.0100 1.419 0.0100 +RXV C32 C6 SINGLE y 1.423 0.0100 1.423 0.0100 +RXV C33 C3 SINGLE y 1.372 0.0100 1.372 0.0100 +RXV C3 O2 SINGLE n 1.367 0.0100 1.367 0.0100 +RXV C3 C4 DOUBLE y 1.409 0.0121 1.409 0.0121 +RXV O2 C1 SINGLE n 1.424 0.0142 1.424 0.0142 +RXV C4 C5 SINGLE y 1.357 0.0100 1.357 0.0100 +RXV C5 C6 DOUBLE y 1.416 0.0100 1.416 0.0100 +RXV C6 N7 SINGLE y 1.370 0.0108 1.370 0.0108 +RXV N7 C8 DOUBLE y 1.309 0.0100 1.309 0.0100 +RXV C13 C14 SINGLE n 1.524 0.0189 1.524 0.0189 +RXV C14 N15 SINGLE n 1.474 0.0102 1.474 0.0102 +RXV N15 C16 SINGLE n 1.469 0.0100 1.469 0.0100 +RXV N15 C20 SINGLE n 1.469 0.0100 1.469 0.0100 +RXV C16 C17 SINGLE n 1.528 0.0200 1.528 0.0200 +RXV C17 C18 SINGLE n 1.515 0.0125 1.515 0.0125 +RXV C18 C19 SINGLE n 1.515 0.0125 1.515 0.0125 +RXV C18 N21 SINGLE n 1.473 0.0100 1.473 0.0100 +RXV C19 C20 SINGLE n 1.528 0.0200 1.528 0.0200 +RXV N21 C22 SINGLE n 1.475 0.0100 1.475 0.0100 +RXV C22 C23 SINGLE n 1.506 0.0100 1.506 0.0100 +RXV C23 C24 DOUBLE y 1.359 0.0200 1.359 0.0200 +RXV C23 N31 SINGLE y 1.342 0.0100 1.342 0.0100 +RXV C24 C25 SINGLE y 1.387 0.0100 1.387 0.0100 +RXV C25 S26 SINGLE n 1.754 0.0102 1.754 0.0102 +RXV C25 C29 DOUBLE y 1.382 0.0124 1.382 0.0124 +RXV S26 C27 SINGLE n 1.813 0.0200 1.813 0.0200 +RXV C27 O28 SINGLE n 1.428 0.0118 1.428 0.0118 +RXV O28 C29 SINGLE n 1.377 0.0100 1.377 0.0100 +RXV C29 C30 SINGLE y 1.392 0.0200 1.392 0.0200 +RXV C30 N31 DOUBLE y 1.342 0.0130 1.342 0.0130 +RXV C33 H33 SINGLE n 1.085 0.0150 0.945 0.0140 +RXV C1 H11C SINGLE n 1.092 0.0100 0.971 0.0159 +RXV C1 H12C SINGLE n 1.092 0.0100 0.971 0.0159 +RXV C1 H13C SINGLE n 1.092 0.0100 0.971 0.0159 +RXV C4 H4 SINGLE n 1.085 0.0150 0.947 0.0200 +RXV C5 H5 SINGLE n 1.085 0.0150 0.946 0.0200 +RXV C8 H8 SINGLE n 1.085 0.0150 0.944 0.0124 +RXV C13 H131 SINGLE n 1.092 0.0100 0.979 0.0139 +RXV C13 H132 SINGLE n 1.092 0.0100 0.979 0.0139 +RXV C14 H141 SINGLE n 1.092 0.0100 0.981 0.0117 +RXV C14 H142 SINGLE n 1.092 0.0100 0.981 0.0117 +RXV C16 H161 SINGLE n 1.092 0.0100 0.973 0.0187 +RXV C16 H162 SINGLE n 1.092 0.0100 0.973 0.0187 +RXV C17 H171 SINGLE n 1.092 0.0100 0.989 0.0113 +RXV C17 H172 SINGLE n 1.092 0.0100 0.989 0.0113 +RXV C18 H18 SINGLE n 1.092 0.0100 0.980 0.0100 +RXV C19 H191 SINGLE n 1.092 0.0100 0.989 0.0113 +RXV C19 H192 SINGLE n 1.092 0.0100 0.989 0.0113 +RXV C20 H201 SINGLE n 1.092 0.0100 0.973 0.0187 +RXV C20 H202 SINGLE n 1.092 0.0100 0.973 0.0187 +RXV N21 H21 SINGLE n 1.018 0.0520 0.874 0.0200 +RXV C22 H221 SINGLE n 1.092 0.0100 0.983 0.0132 +RXV C22 H222 SINGLE n 1.092 0.0100 0.983 0.0132 +RXV C24 H24 SINGLE n 1.085 0.0150 0.942 0.0147 +RXV C27 H271 SINGLE n 1.092 0.0100 0.980 0.0167 +RXV C27 H272 SINGLE n 1.092 0.0100 0.980 0.0167 +RXV C30 H30 SINGLE n 1.085 0.0150 0.939 0.0140 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -162,120 +228,121 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RXV N11 C10 C9 177.968 1.50 -RXV C10 C9 C12 122.227 1.50 -RXV C10 C9 C8 117.790 3.00 -RXV C12 C9 C8 119.983 1.50 -RXV C9 C12 C32 119.197 1.50 -RXV C9 C12 C13 120.523 1.66 -RXV C32 C12 C13 120.279 1.50 -RXV C12 C32 C33 122.475 1.50 -RXV C12 C32 C6 118.338 1.50 -RXV C33 C32 C6 119.187 1.50 -RXV C32 C33 C3 120.078 1.50 -RXV C32 C33 H33 119.792 1.50 -RXV C3 C33 H33 120.136 1.50 -RXV C33 C3 O2 124.787 1.92 -RXV C33 C3 C4 120.488 1.50 -RXV O2 C3 C4 114.725 2.04 -RXV C3 O2 C1 117.376 1.50 -RXV O2 C1 H11C 109.428 1.50 -RXV O2 C1 H12C 109.428 1.50 -RXV O2 C1 H13C 109.428 1.50 -RXV H11C C1 H12C 109.509 1.50 -RXV H11C C1 H13C 109.509 1.50 -RXV H12C C1 H13C 109.509 1.50 -RXV C3 C4 C5 120.206 1.50 -RXV C3 C4 H4 119.752 1.50 -RXV C5 C4 H4 120.043 1.50 -RXV C4 C5 C6 120.877 1.50 -RXV C4 C5 H5 119.656 1.50 -RXV C6 C5 H5 119.467 1.50 -RXV C32 C6 C5 119.159 1.50 -RXV C32 C6 N7 122.933 1.50 -RXV C5 C6 N7 117.908 1.50 -RXV C6 N7 C8 117.316 1.50 -RXV C9 C8 N7 122.234 1.50 -RXV C9 C8 H8 118.979 1.50 -RXV N7 C8 H8 118.787 1.50 -RXV C12 C13 C14 113.038 2.05 -RXV C12 C13 H131 108.847 1.50 -RXV C12 C13 H132 108.847 1.50 -RXV C14 C13 H131 109.255 1.50 -RXV C14 C13 H132 109.255 1.50 -RXV H131 C13 H132 107.735 1.50 -RXV C13 C14 N15 113.132 1.50 -RXV C13 C14 H141 109.088 1.50 -RXV C13 C14 H142 109.088 1.50 -RXV N15 C14 H141 108.876 1.50 -RXV N15 C14 H142 108.876 1.50 -RXV H141 C14 H142 108.024 1.50 -RXV C14 N15 C16 111.184 1.50 -RXV C14 N15 C20 111.184 1.50 -RXV C16 N15 C20 109.788 1.50 -RXV N15 C16 C17 111.289 1.50 -RXV N15 C16 H161 109.353 1.50 -RXV N15 C16 H162 109.353 1.50 -RXV C17 C16 H161 109.494 1.50 -RXV C17 C16 H162 109.494 1.50 -RXV H161 C16 H162 108.159 1.50 -RXV C16 C17 C18 110.724 1.50 -RXV C16 C17 H171 109.507 1.50 -RXV C16 C17 H172 109.507 1.50 -RXV C18 C17 H171 109.485 1.50 -RXV C18 C17 H172 109.485 1.50 -RXV H171 C17 H172 108.048 1.50 -RXV C17 C18 C19 110.184 1.50 -RXV C17 C18 N21 111.820 2.36 -RXV C17 C18 H18 108.389 1.50 -RXV C19 C18 N21 111.820 2.36 -RXV C19 C18 H18 108.389 1.50 -RXV N21 C18 H18 108.110 1.50 -RXV C18 C19 C20 110.724 1.50 -RXV C18 C19 H191 109.485 1.50 -RXV C18 C19 H192 109.485 1.50 -RXV C20 C19 H191 109.507 1.50 -RXV C20 C19 H192 109.507 1.50 -RXV H191 C19 H192 108.048 1.50 -RXV N15 C20 C19 111.289 1.50 -RXV N15 C20 H201 109.353 1.50 -RXV N15 C20 H202 109.353 1.50 -RXV C19 C20 H201 109.494 1.50 -RXV C19 C20 H202 109.494 1.50 -RXV H201 C20 H202 108.159 1.50 -RXV C18 N21 C22 114.055 1.50 -RXV C18 N21 H21 107.785 2.86 -RXV C22 N21 H21 108.159 2.89 -RXV N21 C22 C23 113.752 1.85 -RXV N21 C22 H221 109.034 1.50 -RXV N21 C22 H222 109.034 1.50 -RXV C23 C22 H221 108.982 1.50 -RXV C23 C22 H222 108.982 1.50 -RXV H221 C22 H222 107.838 1.50 -RXV C22 C23 C24 122.325 1.87 -RXV C22 C23 N31 116.676 1.50 -RXV C24 C23 N31 120.999 1.50 -RXV C23 C24 C25 119.437 1.50 -RXV C23 C24 H24 120.063 1.50 -RXV C25 C24 H24 120.500 1.50 -RXV C24 C25 S26 127.354 2.22 -RXV C24 C25 C29 120.659 1.50 -RXV S26 C25 C29 111.987 2.39 -RXV C25 S26 C27 120.000 3.00 -RXV S26 C27 O28 109.471 3.00 -RXV S26 C27 H271 109.925 1.50 -RXV S26 C27 H272 109.925 1.50 -RXV O28 C27 H271 109.984 1.50 -RXV O28 C27 H272 109.984 1.50 -RXV H271 C27 H272 108.625 1.79 -RXV C27 O28 C29 105.378 1.50 -RXV C25 C29 O28 111.311 1.50 -RXV C25 C29 C30 120.181 1.50 -RXV O28 C29 C30 128.508 1.87 -RXV C29 C30 N31 120.065 1.99 -RXV C29 C30 H30 120.830 1.50 -RXV N31 C30 H30 119.105 2.15 -RXV C23 N31 C30 118.659 1.50 +RXV N11 C10 C9 180.000 3.00 +RXV C10 C9 C12 122.038 1.50 +RXV C10 C9 C8 116.907 2.01 +RXV C12 C9 C8 121.055 1.61 +RXV C9 C12 C32 117.859 1.50 +RXV C9 C12 C13 121.176 3.00 +RXV C32 C12 C13 120.965 2.21 +RXV C12 C32 C33 122.696 1.71 +RXV C12 C32 C6 118.151 1.50 +RXV C33 C32 C6 119.153 1.50 +RXV C32 C33 C3 120.054 1.50 +RXV C32 C33 H33 119.811 1.50 +RXV C3 C33 H33 120.135 1.50 +RXV C33 C3 O2 124.389 3.00 +RXV C33 C3 C4 120.505 1.50 +RXV O2 C3 C4 115.106 3.00 +RXV C3 O2 C1 117.403 1.50 +RXV O2 C1 H11C 109.437 1.50 +RXV O2 C1 H12C 109.437 1.50 +RXV O2 C1 H13C 109.437 1.50 +RXV H11C C1 H12C 109.501 1.55 +RXV H11C C1 H13C 109.501 1.55 +RXV H12C C1 H13C 109.501 1.55 +RXV C3 C4 C5 120.342 1.50 +RXV C3 C4 H4 119.793 1.50 +RXV C5 C4 H4 119.865 1.50 +RXV C4 C5 C6 120.789 1.50 +RXV C4 C5 H5 119.735 1.50 +RXV C6 C5 H5 119.476 1.50 +RXV C32 C6 C5 119.156 1.50 +RXV C32 C6 N7 122.657 1.50 +RXV C5 C6 N7 118.186 1.50 +RXV C6 N7 C8 116.850 1.50 +RXV C9 C8 N7 123.427 1.50 +RXV C9 C8 H8 118.667 1.50 +RXV N7 C8 H8 117.905 1.50 +RXV C12 C13 C14 113.356 3.00 +RXV C12 C13 H131 108.975 1.50 +RXV C12 C13 H132 108.975 1.50 +RXV C14 C13 H131 109.225 1.50 +RXV C14 C13 H132 109.225 1.50 +RXV H131 C13 H132 107.699 2.39 +RXV C13 C14 N15 112.347 1.50 +RXV C13 C14 H141 109.157 1.50 +RXV C13 C14 H142 109.157 1.50 +RXV N15 C14 H141 109.030 1.50 +RXV N15 C14 H142 109.030 1.50 +RXV H141 C14 H142 107.925 1.50 +RXV C14 N15 C16 111.120 1.50 +RXV C14 N15 C20 111.120 1.50 +RXV C16 N15 C20 110.011 1.67 +RXV N15 C16 C17 111.121 1.50 +RXV N15 C16 H161 109.222 1.50 +RXV N15 C16 H162 109.222 1.50 +RXV C17 C16 H161 109.461 1.50 +RXV C17 C16 H162 109.461 1.50 +RXV H161 C16 H162 108.220 1.50 +RXV C16 C17 C18 110.724 1.50 +RXV C16 C17 H171 109.588 1.50 +RXV C16 C17 H172 109.588 1.50 +RXV C18 C17 H171 109.481 1.50 +RXV C18 C17 H172 109.481 1.50 +RXV H171 C17 H172 108.077 1.50 +RXV C17 C18 C19 110.230 1.50 +RXV C17 C18 N21 111.944 3.00 +RXV C17 C18 H18 108.438 1.50 +RXV C19 C18 N21 111.944 3.00 +RXV C19 C18 H18 108.438 1.50 +RXV N21 C18 H18 109.169 1.50 +RXV C18 C19 C20 110.724 1.50 +RXV C18 C19 H191 109.481 1.50 +RXV C18 C19 H192 109.481 1.50 +RXV C20 C19 H191 109.588 1.50 +RXV C20 C19 H192 109.588 1.50 +RXV H191 C19 H192 108.077 1.50 +RXV N15 C20 C19 111.121 1.50 +RXV N15 C20 H201 109.222 1.50 +RXV N15 C20 H202 109.222 1.50 +RXV C19 C20 H201 109.461 1.50 +RXV C19 C20 H202 109.461 1.50 +RXV H201 C20 H202 108.220 1.50 +RXV C18 N21 C22 114.140 1.50 +RXV C18 N21 H21 108.055 1.50 +RXV C22 N21 H21 110.116 3.00 +RXV N21 C22 C23 112.560 3.00 +RXV N21 C22 H221 109.001 1.50 +RXV N21 C22 H222 109.001 1.50 +RXV C23 C22 H221 108.918 1.50 +RXV C23 C22 H222 108.918 1.50 +RXV H221 C22 H222 108.190 1.50 +RXV C22 C23 C24 121.660 3.00 +RXV C22 C23 N31 116.189 2.46 +RXV C24 C23 N31 122.141 1.50 +RXV C23 C24 C25 118.238 1.50 +RXV C23 C24 H24 121.028 1.50 +RXV C25 C24 H24 120.733 1.50 +RXV C24 C25 S26 125.452 3.00 +RXV C24 C25 C29 120.224 1.50 +RXV S26 C25 C29 114.324 2.40 +RXV C25 S26 C27 93.388 3.00 +RXV S26 C27 O28 106.400 1.50 +RXV S26 C27 H271 108.930 3.00 +RXV S26 C27 H272 108.930 3.00 +RXV O28 C27 H271 109.986 1.50 +RXV O28 C27 H272 109.986 1.50 +RXV H271 C27 H272 108.717 3.00 +RXV C27 O28 C29 105.307 1.50 +RXV C25 C29 O28 111.477 1.50 +RXV C25 C29 C30 120.345 2.00 +RXV O28 C29 C30 128.178 3.00 +RXV C29 C30 N31 120.207 3.00 +RXV C29 C30 H30 120.912 1.50 +RXV N31 C30 H30 118.881 1.50 +RXV C23 N31 C30 118.844 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -286,42 +353,42 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RXV const_51 C4 C5 C6 C32 0.000 10.0 2 -RXV const_13 C32 C6 N7 C8 0.000 10.0 2 -RXV const_15 C9 C8 N7 C6 0.000 10.0 2 -RXV sp3_sp3_53 C12 C13 C14 N15 180.000 10.0 3 -RXV sp3_sp3_63 C13 C14 N15 C16 -60.000 10.0 3 -RXV sp3_sp3_2 C17 C16 N15 C14 180.000 10.0 3 -RXV sp3_sp3_69 C19 C20 N15 C14 -60.000 10.0 3 -RXV sp3_sp3_7 N15 C16 C17 C18 -60.000 10.0 3 -RXV sp3_sp3_18 C16 C17 C18 N21 -60.000 10.0 3 -RXV sp3_sp3_28 N21 C18 C19 C20 180.000 10.0 3 -RXV sp3_sp3_77 C17 C18 N21 C22 180.000 10.0 3 -RXV other_tor_1 N11 C10 C9 C12 90.000 10.0 1 -RXV sp3_sp3_34 C18 C19 C20 N15 60.000 10.0 3 -RXV sp3_sp3_80 C23 C22 N21 C18 180.000 10.0 3 -RXV sp2_sp3_8 C24 C23 C22 N21 -90.000 10.0 6 -RXV const_19 C22 C23 C24 C25 180.000 10.0 2 -RXV const_60 C22 C23 N31 C30 180.000 10.0 2 -RXV const_22 C23 C24 C25 S26 180.000 10.0 2 -RXV sp2_sp2_2 C24 C25 S26 C27 180.000 5.0 2 -RXV const_26 C24 C25 C29 O28 180.000 10.0 2 -RXV sp3_sp3_43 O28 C27 S26 C25 -60.000 10.0 3 -RXV sp3_sp3_46 S26 C27 O28 C29 60.000 10.0 3 -RXV sp2_sp2_3 C25 C29 O28 C27 0.000 5.0 2 -RXV const_56 N7 C8 C9 C10 180.000 10.0 2 -RXV const_sp2_sp2_4 C13 C12 C9 C10 0.000 5.0 2 -RXV const_29 C25 C29 C30 N31 0.000 10.0 2 -RXV const_33 C29 C30 N31 C23 0.000 10.0 2 -RXV sp2_sp3_2 C9 C12 C13 C14 -90.000 10.0 6 -RXV const_sp2_sp2_8 C13 C12 C32 C33 0.000 5.0 2 -RXV const_10 C12 C32 C6 C5 180.000 10.0 2 -RXV const_37 C12 C32 C33 C3 180.000 10.0 2 -RXV const_41 O2 C3 C33 C32 180.000 10.0 2 -RXV sp2_sp2_5 C33 C3 O2 C1 180.000 5.0 2 -RXV const_45 O2 C3 C4 C5 180.000 10.0 2 -RXV sp3_sp3_50 H11C C1 O2 C3 -60.000 10.0 3 -RXV const_47 C3 C4 C5 C6 0.000 10.0 2 +RXV const_0 C4 C5 C6 C32 0.000 0.0 1 +RXV const_1 C32 C6 N7 C8 0.000 0.0 1 +RXV const_2 C9 C8 N7 C6 0.000 0.0 1 +RXV sp3_sp3_1 C12 C13 C14 N15 180.000 10.0 3 +RXV sp3_sp3_2 C13 C14 N15 C16 -60.000 10.0 3 +RXV sp3_sp3_3 C17 C16 N15 C14 180.000 10.0 3 +RXV sp3_sp3_4 C19 C20 N15 C14 -60.000 10.0 3 +RXV sp3_sp3_5 N15 C16 C17 C18 -60.000 10.0 3 +RXV sp3_sp3_6 C16 C17 C18 N21 -60.000 10.0 3 +RXV sp3_sp3_7 N21 C18 C19 C20 180.000 10.0 3 +RXV sp3_sp3_8 C17 C18 N21 C22 180.000 10.0 3 +RXV sp3_sp3_9 C18 C19 C20 N15 60.000 10.0 3 +RXV sp3_sp3_10 C23 C22 N21 C18 180.000 10.0 3 +RXV sp2_sp3_1 C24 C23 C22 N21 -90.000 20.0 6 +RXV const_3 C22 C23 C24 C25 180.000 0.0 1 +RXV const_4 C22 C23 N31 C30 180.000 0.0 1 +RXV const_5 C23 C24 C25 S26 180.000 0.0 1 +RXV sp2_sp2_1 C24 C25 S26 C27 180.000 5.0 1 +RXV const_6 C24 C25 C29 O28 180.000 0.0 1 +RXV sp2_sp3_2 O28 C27 S26 C25 -60.000 20.0 3 +RXV sp2_sp3_3 S26 C27 O28 C29 60.000 20.0 3 +RXV sp2_sp2_2 C25 C29 O28 C27 0.000 5.0 1 +RXV const_7 N7 C8 C9 C10 180.000 0.0 1 +RXV const_8 C13 C12 C9 C10 0.000 0.0 1 +RXV const_9 C25 C29 C30 N31 0.000 0.0 1 +RXV const_10 C29 C30 N31 C23 0.000 0.0 1 +RXV sp2_sp3_4 C9 C12 C13 C14 -90.000 20.0 6 +RXV const_11 C13 C12 C32 C33 0.000 0.0 1 +RXV const_12 C12 C32 C6 C5 180.000 0.0 1 +RXV const_13 C12 C32 C33 C3 180.000 0.0 1 +RXV const_14 O2 C3 C33 C32 180.000 0.0 1 +RXV sp2_sp2_3 C33 C3 O2 C1 180.000 5.0 2 +RXV const_15 O2 C3 C4 C5 180.000 0.0 1 +RXV sp2_sp3_5 H11C C1 O2 C3 -60.000 20.0 3 +RXV const_16 C3 C4 C5 C6 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -330,61 +397,105 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -RXV chir_1 N15 C16 C20 C14 both -RXV chir_2 C18 N21 C17 C19 both -RXV chir_3 N21 C18 C22 H21 both +RXV chir_1 N15 C16 C20 C14 both +RXV chir_2 C18 N21 C17 C19 both +RXV chir_3 N21 C18 C22 H21 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RXV plan-1 C10 0.020 -RXV plan-1 C12 0.020 -RXV plan-1 C13 0.020 -RXV plan-1 C3 0.020 -RXV plan-1 C32 0.020 -RXV plan-1 C33 0.020 -RXV plan-1 C4 0.020 -RXV plan-1 C5 0.020 -RXV plan-1 C6 0.020 -RXV plan-1 C8 0.020 -RXV plan-1 C9 0.020 -RXV plan-1 H33 0.020 -RXV plan-1 H4 0.020 -RXV plan-1 H5 0.020 -RXV plan-1 H8 0.020 -RXV plan-1 N7 0.020 -RXV plan-1 O2 0.020 -RXV plan-2 C22 0.020 -RXV plan-2 C23 0.020 -RXV plan-2 C24 0.020 -RXV plan-2 C25 0.020 -RXV plan-2 C29 0.020 -RXV plan-2 C30 0.020 -RXV plan-2 H24 0.020 -RXV plan-2 H30 0.020 -RXV plan-2 N31 0.020 -RXV plan-2 O28 0.020 -RXV plan-2 S26 0.020 +RXV plan-1 C12 0.020 +RXV plan-1 C3 0.020 +RXV plan-1 C32 0.020 +RXV plan-1 C33 0.020 +RXV plan-1 C4 0.020 +RXV plan-1 C5 0.020 +RXV plan-1 C6 0.020 +RXV plan-1 H33 0.020 +RXV plan-1 H4 0.020 +RXV plan-1 H5 0.020 +RXV plan-1 N7 0.020 +RXV plan-1 O2 0.020 +RXV plan-2 C10 0.020 +RXV plan-2 C12 0.020 +RXV plan-2 C13 0.020 +RXV plan-2 C32 0.020 +RXV plan-2 C33 0.020 +RXV plan-2 C5 0.020 +RXV plan-2 C6 0.020 +RXV plan-2 C8 0.020 +RXV plan-2 C9 0.020 +RXV plan-2 H8 0.020 +RXV plan-2 N7 0.020 +RXV plan-3 C22 0.020 +RXV plan-3 C23 0.020 +RXV plan-3 C24 0.020 +RXV plan-3 C25 0.020 +RXV plan-3 C29 0.020 +RXV plan-3 C30 0.020 +RXV plan-3 H24 0.020 +RXV plan-3 H30 0.020 +RXV plan-3 N31 0.020 +RXV plan-3 O28 0.020 +RXV plan-3 S26 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RXV ring-1 C32 YES +RXV ring-1 C33 YES +RXV ring-1 C3 YES +RXV ring-1 C4 YES +RXV ring-1 C5 YES +RXV ring-1 C6 YES +RXV ring-2 C9 YES +RXV ring-2 C12 YES +RXV ring-2 C32 YES +RXV ring-2 C6 YES +RXV ring-2 N7 YES +RXV ring-2 C8 YES +RXV ring-3 N15 NO +RXV ring-3 C16 NO +RXV ring-3 C17 NO +RXV ring-3 C18 NO +RXV ring-3 C19 NO +RXV ring-3 C20 NO +RXV ring-4 C23 YES +RXV ring-4 C24 YES +RXV ring-4 C25 YES +RXV ring-4 C29 YES +RXV ring-4 C30 YES +RXV ring-4 N31 YES +RXV ring-5 C25 NO +RXV ring-5 S26 NO +RXV ring-5 C27 NO +RXV ring-5 O28 NO +RXV ring-5 C29 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -RXV SMILES ACDLabs 10.04 N#Cc2cnc1c(cc(OC)cc1)c2CCN5CCC(NCc3ncc4OCSc4c3)CC5 -RXV SMILES_CANONICAL CACTVS 3.352 COc1ccc2ncc(C#N)c(CCN3CCC(CC3)NCc4cc5SCOc5cn4)c2c1 -RXV SMILES CACTVS 3.352 COc1ccc2ncc(C#N)c(CCN3CCC(CC3)NCc4cc5SCOc5cn4)c2c1 -RXV SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 COc1ccc2c(c1)c(c(cn2)C#N)CCN3CCC(CC3)NCc4cc5c(cn4)OCS5 -RXV SMILES "OpenEye OEToolkits" 1.6.1 COc1ccc2c(c1)c(c(cn2)C#N)CCN3CCC(CC3)NCc4cc5c(cn4)OCS5 -RXV InChI InChI 1.03 InChI=1S/C25H27N5O2S/c1-31-20-2-3-23-22(11-20)21(17(12-26)13-29-23)6-9-30-7-4-18(5-8-30)27-14-19-10-25-24(15-28-19)32-16-33-25/h2-3,10-11,13,15,18,27H,4-9,14,16H2,1H3 -RXV InChIKey InChI 1.03 NKXJSCXEAVZSMF-UHFFFAOYSA-N +RXV SMILES ACDLabs 10.04 "N#Cc2cnc1c(cc(OC)cc1)c2CCN5CCC(NCc3ncc4OCSc4c3)CC5" +RXV SMILES_CANONICAL CACTVS 3.352 "COc1ccc2ncc(C#N)c(CCN3CCC(CC3)NCc4cc5SCOc5cn4)c2c1" +RXV SMILES CACTVS 3.352 "COc1ccc2ncc(C#N)c(CCN3CCC(CC3)NCc4cc5SCOc5cn4)c2c1" +RXV SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "COc1ccc2c(c1)c(c(cn2)C#N)CCN3CCC(CC3)NCc4cc5c(cn4)OCS5" +RXV SMILES "OpenEye OEToolkits" 1.6.1 "COc1ccc2c(c1)c(c(cn2)C#N)CCN3CCC(CC3)NCc4cc5c(cn4)OCS5" +RXV InChI InChI 1.03 "InChI=1S/C25H27N5O2S/c1-31-20-2-3-23-22(11-20)21(17(12-26)13-29-23)6-9-30-7-4-18(5-8-30)27-14-19-10-25-24(15-28-19)32-16-33-25/h2-3,10-11,13,15,18,27H,4-9,14,16H2,1H3" +RXV InChIKey InChI 1.03 NKXJSCXEAVZSMF-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RXV acedrg 243 "dictionary generator" -RXV acedrg_database 11 "data source" -RXV rdkit 2017.03.2 "Chemoinformatics tool" -RXV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RXV acedrg 326 "dictionary generator" +RXV acedrg_database 12 "data source" +RXV rdkit 2023.03.3 "Chemoinformatics tool" +RXV servalcat 0.4.120 'optimization tool' diff --git a/r/RYA.cif b/r/RYA.cif index d18095645..bc007b727 100644 --- a/r/RYA.cif +++ b/r/RYA.cif @@ -7,113 +7,160 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RYA RYA (7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7-dimethyl-8-prop-2-ynyl-7~{H}-pteridin-6-one NON-POLYMER 41 26 . +RYA RYA "(7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7-dimethyl-8-prop-2-ynyl-7~{H}-pteridin-6-one" NON-POLYMER 41 26 . data_comp_RYA loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RYA C4 C CR66 0 -30.485 3.111 48.851 -RYA C14 C CR16 0 -27.099 7.431 48.989 -RYA C5 C CR6 0 -28.598 4.823 47.895 -RYA C6 C CR16 0 -30.366 3.413 47.463 -RYA C11 C CR6 0 -24.418 7.064 48.412 -RYA C7 C CH3 0 -32.631 1.834 48.616 -RYA C8 C CH2 0 -29.074 4.448 52.080 -RYA C9 C CR6 0 -26.702 6.470 48.059 -RYA C10 C CR16 0 -25.351 6.288 47.765 -RYA C12 C CR6 0 -24.785 8.024 49.346 -RYA C13 C CR6 0 -26.136 8.187 49.617 -RYA N1 N NR6 0 -29.591 3.495 51.082 -RYA N2 N NR6 0 -31.445 2.215 49.407 -RYA C3 C CR66 0 -29.548 3.756 49.715 -RYA N3 N NRD6 0 -28.613 4.598 49.227 -RYA C1 C CR6 0 -31.292 1.681 50.666 -RYA C2 C CH1 0 -30.171 2.214 51.545 -RYA N4 N NRD6 0 -29.443 4.257 47.005 -RYA O1 O O 0 -32.035 0.815 51.115 -RYA N5 N NH1 0 -27.666 5.678 47.393 -RYA O2 O OH1 0 -23.838 8.790 49.983 -RYA F1 F F 0 -26.514 9.116 50.523 -RYA F2 F F 0 -23.106 6.890 48.134 -RYA C15 C CSP 0 -27.642 4.279 52.343 -RYA C16 C CSP 0 -26.486 4.153 52.531 -RYA C17 C CH3 0 -29.071 1.180 51.707 -RYA H1 H H 0 -28.001 7.550 49.182 -RYA H2 H H 0 -30.957 3.017 46.853 -RYA H3 H H 0 -33.362 1.577 49.200 -RYA H4 H H 0 -32.408 1.089 48.034 -RYA H5 H H 0 -32.923 2.586 48.076 -RYA H6 H H 0 -29.566 4.342 52.922 -RYA H7 H H 0 -29.235 5.364 51.768 -RYA H8 H H 0 -25.090 5.649 47.142 -RYA H9 H H 0 -30.565 2.374 52.439 -RYA H10 H H 0 -27.663 5.746 46.519 -RYA H11 H H 0 -23.843 8.855 50.841 -RYA H12 H H 0 -25.551 4.044 52.660 -RYA H13 H H 0 -28.549 1.127 50.888 -RYA H14 H H 0 -29.464 0.310 51.896 -RYA H15 H H 0 -28.489 1.437 52.444 +RYA C4 C1 C CR66 0 -30.470 3.024 48.878 +RYA C14 C2 C CR16 0 -26.889 7.070 49.340 +RYA C5 C3 C CR6 0 -28.514 4.704 47.994 +RYA C6 C4 C CR16 0 -30.286 3.334 47.512 +RYA C11 C5 C CR6 0 -24.570 7.667 47.992 +RYA C7 C6 C CH3 0 -32.535 1.596 48.584 +RYA C8 C7 C CH2 0 -28.956 4.354 52.146 +RYA C9 C8 C CR6 0 -26.608 6.428 48.134 +RYA C10 C9 C CR16 0 -25.447 6.767 47.442 +RYA C12 C10 C CR6 0 -24.813 8.298 49.201 +RYA C13 C11 C CR6 0 -25.990 7.970 49.853 +RYA N1 N1 N NH0 0 -29.628 3.460 51.174 +RYA N2 N2 N NH0 0 -31.487 2.190 49.440 +RYA C3 C12 C CR66 0 -29.571 3.683 49.782 +RYA N3 N3 N N20 0 -28.585 4.465 49.309 +RYA C1 C13 C CR6 0 -31.565 1.956 50.797 +RYA C2 C14 C CH1 0 -30.346 2.238 51.648 +RYA N4 N4 N N20 0 -29.315 4.126 47.077 +RYA O1 O1 O O 0 -32.566 1.491 51.325 +RYA N5 N5 N NH1 0 -27.505 5.503 47.533 +RYA O2 O2 O OH1 0 -23.924 9.187 49.697 +RYA F1 F1 F F 0 -26.265 8.564 51.038 +RYA F2 F2 F F 0 -23.430 7.961 47.323 +RYA C15 C15 C CSP 0 -27.557 3.993 52.378 +RYA C16 C16 C CSP 0 -26.433 3.703 52.565 +RYA C17 C17 C CH3 0 -29.442 1.007 51.718 +RYA H1 H1 H H 0 -27.669 6.870 49.804 +RYA H2 H2 H H 0 -30.849 2.955 46.857 +RYA H3 H3 H H 0 -32.968 0.856 49.040 +RYA H4 H4 H H 0 -32.140 1.263 47.763 +RYA H5 H5 H H 0 -33.198 2.274 48.370 +RYA H6 H6 H H 0 -29.434 4.332 53.003 +RYA H7 H7 H H 0 -28.994 5.276 51.816 +RYA H8 H8 H H 0 -25.250 6.351 46.633 +RYA H9 H9 H H 0 -30.664 2.420 52.573 +RYA H10 H10 H H 0 -27.403 5.425 46.662 +RYA H11 H11 H H 0 -24.160 9.526 50.451 +RYA H12 H12 H H 0 -25.522 3.467 52.717 +RYA H13 H13 H H 0 -28.661 1.207 52.260 +RYA H14 H14 H H 0 -29.158 0.760 50.821 +RYA H15 H15 H H 0 -29.930 0.267 52.117 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RYA C4 C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]H)(N[6]C[6]C){1|C<3>,1|O<1>,2|C<4>} +RYA C14 C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +RYA C5 C[6a](N[6a]C[6,6a])(N[6a]C[6a])(NC[6a]H){1|C<3>,1|H<1>,1|N<3>} +RYA C6 C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|N<2>,2|N<3>} +RYA C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(F){1|C<3>,1|F<1>,1|N<3>} +RYA C7 C(N[6]C[6,6a]C[6])(H)3 +RYA C8 C(N[6]C[6,6a]C[6])(CC)(H)2 +RYA C9 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,2|F<1>} +RYA C10 C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +RYA C12 C[6a](C[6a]C[6a]F)2(OH){1|C<3>,2|H<1>} +RYA C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(F){1|C<3>,1|F<1>,1|N<3>} +RYA N1 N[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6]CH)(CCHH){1|N<3>,1|O<1>,2|C<3>} +RYA N2 N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CH3){1|C<4>,1|N<3>,2|H<1>,2|N<2>} +RYA C3 C[6,6a](C[6,6a]C[6a]N[6])(N[6a]C[6a])(N[6]C[6]C){1|C<3>,1|N<2>,1|N<3>,2|C<4>,2|H<1>} +RYA N3 N[6a](C[6,6a]C[6,6a]N[6])(C[6a]N[6a]N){1|C<3>,1|N<3>,2|C<4>} +RYA C1 C[6](N[6]C[6,6a]C)(C[6]N[6]CH)(O){1|C<4>,2|C<3>} +RYA C2 C[6](N[6]C[6,6a]C)(C[6]N[6]O)(CH3)(H){1|C<3>,1|C<4>,1|N<2>} +RYA N4 N[6a](C[6a]C[6,6a]H)(C[6a]N[6a]N){1|C<3>,1|N<3>} +RYA O1 O(C[6]C[6]N[6]) +RYA N5 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +RYA O2 O(C[6a]C[6a]2)(H) +RYA F1 F(C[6a]C[6a]2) +RYA F2 F(C[6a]C[6a]2) +RYA C15 C(CN[6]HH)(CH) +RYA C16 C(CC)(H) +RYA C17 C(C[6]C[6]N[6]H)(H)3 +RYA H1 H(C[6a]C[6a]2) +RYA H2 H(C[6a]C[6,6a]N[6a]) +RYA H3 H(CN[6]HH) +RYA H4 H(CN[6]HH) +RYA H5 H(CN[6]HH) +RYA H6 H(CN[6]CH) +RYA H7 H(CN[6]CH) +RYA H8 H(C[6a]C[6a]2) +RYA H9 H(C[6]C[6]N[6]C) +RYA H10 H(NC[6a]2) +RYA H11 H(OC[6a]) +RYA H12 H(CC) +RYA H13 H(CC[6]HH) +RYA H14 H(CC[6]HH) +RYA H15 H(CC[6]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RYA C11 F2 SINGLE n 1.352 0.0137 1.352 0.0137 -RYA C6 N4 DOUBLE y 1.328 0.0100 1.328 0.0100 -RYA C5 N4 SINGLE y 1.343 0.0119 1.343 0.0119 +RYA C11 F2 SINGLE n 1.354 0.0100 1.354 0.0100 +RYA C6 N4 DOUBLE y 1.324 0.0117 1.324 0.0117 +RYA C5 N4 SINGLE y 1.347 0.0117 1.347 0.0117 RYA C11 C10 DOUBLE y 1.372 0.0100 1.372 0.0100 -RYA C9 C10 SINGLE y 1.390 0.0100 1.390 0.0100 -RYA C5 N5 SINGLE n 1.353 0.0130 1.353 0.0130 -RYA C9 N5 SINGLE n 1.413 0.0102 1.413 0.0102 -RYA C4 C6 SINGLE y 1.402 0.0200 1.402 0.0200 -RYA C11 C12 SINGLE y 1.385 0.0100 1.385 0.0100 -RYA C5 N3 DOUBLE y 1.343 0.0120 1.343 0.0120 -RYA C14 C9 DOUBLE y 1.390 0.0100 1.390 0.0100 -RYA C7 N2 SINGLE n 1.469 0.0100 1.469 0.0100 -RYA C4 N2 SINGLE n 1.419 0.0100 1.419 0.0100 -RYA C4 C3 DOUBLE y 1.421 0.0200 1.421 0.0200 -RYA C12 O2 SINGLE n 1.374 0.0155 1.374 0.0155 -RYA C12 C13 DOUBLE y 1.385 0.0100 1.385 0.0100 -RYA C3 N3 SINGLE y 1.345 0.0100 1.345 0.0100 +RYA C9 C10 SINGLE y 1.390 0.0106 1.390 0.0106 +RYA C5 N5 SINGLE n 1.357 0.0123 1.357 0.0123 +RYA C9 N5 SINGLE n 1.414 0.0100 1.414 0.0100 +RYA C4 C6 SINGLE y 1.395 0.0140 1.395 0.0140 +RYA C11 C12 SINGLE y 1.386 0.0100 1.386 0.0100 +RYA C5 N3 DOUBLE y 1.341 0.0129 1.341 0.0129 +RYA C14 C9 DOUBLE y 1.390 0.0106 1.390 0.0106 +RYA C7 N2 SINGLE n 1.466 0.0100 1.466 0.0100 +RYA C4 N2 SINGLE n 1.413 0.0100 1.413 0.0100 +RYA C4 C3 DOUBLE y 1.420 0.0200 1.420 0.0200 +RYA C12 O2 SINGLE n 1.348 0.0144 1.348 0.0144 +RYA C12 C13 DOUBLE y 1.386 0.0100 1.386 0.0100 +RYA C3 N3 SINGLE y 1.345 0.0142 1.345 0.0142 RYA C14 C13 SINGLE y 1.372 0.0100 1.372 0.0100 -RYA N2 C1 SINGLE n 1.366 0.0100 1.366 0.0100 -RYA N1 C3 SINGLE n 1.382 0.0200 1.382 0.0200 -RYA C13 F1 SINGLE n 1.352 0.0137 1.352 0.0137 -RYA C1 O1 DOUBLE n 1.225 0.0100 1.225 0.0100 -RYA C1 C2 SINGLE n 1.513 0.0112 1.513 0.0112 -RYA N1 C2 SINGLE n 1.470 0.0142 1.470 0.0142 -RYA C8 N1 SINGLE n 1.468 0.0133 1.468 0.0133 -RYA C2 C17 SINGLE n 1.517 0.0114 1.517 0.0114 -RYA C8 C15 SINGLE n 1.466 0.0100 1.466 0.0100 -RYA C15 C16 TRIPLE n 1.177 0.0110 1.177 0.0110 -RYA C14 H1 SINGLE n 1.082 0.0130 0.930 0.0100 -RYA C6 H2 SINGLE n 1.082 0.0130 0.939 0.0199 -RYA C7 H3 SINGLE n 1.089 0.0100 0.971 0.0196 -RYA C7 H4 SINGLE n 1.089 0.0100 0.971 0.0196 -RYA C7 H5 SINGLE n 1.089 0.0100 0.971 0.0196 -RYA C8 H6 SINGLE n 1.089 0.0100 0.981 0.0131 -RYA C8 H7 SINGLE n 1.089 0.0100 0.981 0.0131 -RYA C10 H8 SINGLE n 1.082 0.0130 0.930 0.0100 -RYA C2 H9 SINGLE n 1.089 0.0100 0.991 0.0170 -RYA N5 H10 SINGLE n 1.016 0.0100 0.874 0.0200 -RYA O2 H11 SINGLE n 0.966 0.0059 0.861 0.0200 -RYA C16 H12 SINGLE n 1.048 0.0100 0.950 0.0200 -RYA C17 H13 SINGLE n 1.089 0.0100 0.973 0.0189 -RYA C17 H14 SINGLE n 1.089 0.0100 0.973 0.0189 -RYA C17 H15 SINGLE n 1.089 0.0100 0.973 0.0189 +RYA N2 C1 SINGLE n 1.365 0.0100 1.365 0.0100 +RYA N1 C3 SINGLE n 1.383 0.0200 1.383 0.0200 +RYA C13 F1 SINGLE n 1.354 0.0100 1.354 0.0100 +RYA C1 O1 DOUBLE n 1.221 0.0100 1.221 0.0100 +RYA C1 C2 SINGLE n 1.511 0.0127 1.511 0.0127 +RYA N1 C2 SINGLE n 1.483 0.0148 1.483 0.0148 +RYA C8 N1 SINGLE n 1.465 0.0140 1.465 0.0140 +RYA C2 C17 SINGLE n 1.527 0.0100 1.527 0.0100 +RYA C8 C15 SINGLE n 1.462 0.0200 1.462 0.0200 +RYA C15 C16 TRIPLE n 1.176 0.0100 1.176 0.0100 +RYA C14 H1 SINGLE n 1.085 0.0150 0.930 0.0100 +RYA C6 H2 SINGLE n 1.085 0.0150 0.946 0.0182 +RYA C7 H3 SINGLE n 1.092 0.0100 0.972 0.0183 +RYA C7 H4 SINGLE n 1.092 0.0100 0.972 0.0183 +RYA C7 H5 SINGLE n 1.092 0.0100 0.972 0.0183 +RYA C8 H6 SINGLE n 1.092 0.0100 0.980 0.0200 +RYA C8 H7 SINGLE n 1.092 0.0100 0.980 0.0200 +RYA C10 H8 SINGLE n 1.085 0.0150 0.930 0.0100 +RYA C2 H9 SINGLE n 1.092 0.0100 0.994 0.0100 +RYA N5 H10 SINGLE n 1.013 0.0120 0.876 0.0200 +RYA O2 H11 SINGLE n 0.966 0.0059 0.858 0.0200 +RYA C16 H12 SINGLE n 1.044 0.0220 0.953 0.0200 +RYA C17 H13 SINGLE n 1.092 0.0100 0.972 0.0188 +RYA C17 H14 SINGLE n 1.092 0.0100 0.972 0.0188 +RYA C17 H15 SINGLE n 1.092 0.0100 0.972 0.0188 loop_ _chem_comp_angle.comp_id @@ -122,77 +169,77 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RYA C6 C4 N2 122.308 1.55 -RYA C6 C4 C3 116.935 1.50 -RYA N2 C4 C3 120.757 1.50 -RYA C9 C14 C13 118.782 1.50 -RYA C9 C14 H1 120.284 1.50 -RYA C13 C14 H1 120.935 1.50 -RYA N4 C5 N5 117.522 2.95 -RYA N4 C5 N3 125.271 1.50 -RYA N5 C5 N3 117.207 2.85 -RYA N4 C6 C4 121.737 1.50 -RYA N4 C6 H2 119.194 1.50 -RYA C4 C6 H2 119.070 1.50 -RYA F2 C11 C10 119.178 1.50 -RYA F2 C11 C12 118.856 1.50 -RYA C10 C11 C12 121.965 1.50 -RYA N2 C7 H3 109.470 1.50 -RYA N2 C7 H4 109.470 1.50 -RYA N2 C7 H5 109.470 1.50 -RYA H3 C7 H4 109.129 1.97 -RYA H3 C7 H5 109.129 1.97 -RYA H4 C7 H5 109.129 1.97 -RYA N1 C8 C15 112.965 1.86 -RYA N1 C8 H6 109.204 1.50 -RYA N1 C8 H7 109.204 1.50 -RYA C15 C8 H6 108.990 1.50 -RYA C15 C8 H7 108.990 1.50 -RYA H6 C8 H7 107.179 1.50 -RYA C10 C9 N5 119.891 2.70 -RYA C10 C9 C14 120.218 2.01 -RYA N5 C9 C14 119.891 2.70 -RYA C11 C10 C9 118.782 1.50 -RYA C11 C10 H8 120.935 1.50 -RYA C9 C10 H8 120.284 1.50 -RYA C11 C12 O2 120.856 3.00 -RYA C11 C12 C13 118.289 1.50 -RYA O2 C12 C13 120.856 3.00 -RYA C12 C13 C14 121.965 1.50 -RYA C12 C13 F1 118.856 1.50 -RYA C14 C13 F1 119.178 1.50 -RYA C3 N1 C2 120.567 3.00 -RYA C3 N1 C8 121.191 1.56 -RYA C2 N1 C8 118.242 1.78 -RYA C7 N2 C4 119.095 1.50 -RYA C7 N2 C1 117.850 1.50 -RYA C4 N2 C1 123.055 1.51 -RYA C4 C3 N3 121.319 1.74 -RYA C4 C3 N1 120.685 1.50 -RYA N3 C3 N1 117.996 1.73 -RYA C5 N3 C3 117.457 1.50 -RYA N2 C1 O1 121.769 1.50 -RYA N2 C1 C2 117.242 1.63 -RYA O1 C1 C2 120.978 2.03 -RYA C1 C2 N1 111.615 2.21 -RYA C1 C2 C17 111.001 1.50 -RYA C1 C2 H9 107.251 2.05 -RYA N1 C2 C17 110.271 2.01 -RYA N1 C2 H9 107.027 1.50 -RYA C17 C2 H9 107.754 1.50 -RYA C6 N4 C5 117.282 1.50 -RYA C5 N5 C9 129.051 2.10 -RYA C5 N5 H10 115.032 1.60 -RYA C9 N5 H10 115.917 1.50 -RYA C12 O2 H11 120.000 3.00 -RYA C8 C15 C16 178.633 1.50 -RYA C15 C16 H12 179.497 1.50 -RYA C2 C17 H13 109.652 1.50 -RYA C2 C17 H14 109.652 1.50 -RYA C2 C17 H15 109.652 1.50 -RYA H13 C17 H14 109.356 1.50 -RYA H13 C17 H15 109.356 1.50 -RYA H14 C17 H15 109.356 1.50 +RYA C6 C4 N2 122.100 2.38 +RYA C6 C4 C3 117.534 1.50 +RYA N2 C4 C3 120.365 2.18 +RYA C9 C14 C13 118.804 1.50 +RYA C9 C14 H1 120.267 1.50 +RYA C13 C14 H1 120.929 1.50 +RYA N4 C5 N5 117.774 3.00 +RYA N4 C5 N3 124.562 1.59 +RYA N5 C5 N3 117.665 3.00 +RYA N4 C6 C4 122.039 1.50 +RYA N4 C6 H2 118.167 1.50 +RYA C4 C6 H2 119.794 3.00 +RYA F2 C11 C10 118.961 1.50 +RYA F2 C11 C12 118.823 1.50 +RYA C10 C11 C12 122.217 1.50 +RYA N2 C7 H3 109.418 1.50 +RYA N2 C7 H4 109.418 1.50 +RYA N2 C7 H5 109.418 1.50 +RYA H3 C7 H4 109.347 1.50 +RYA H3 C7 H5 109.347 1.50 +RYA H4 C7 H5 109.347 1.50 +RYA N1 C8 C15 112.780 2.10 +RYA N1 C8 H6 109.169 1.50 +RYA N1 C8 H7 109.169 1.50 +RYA C15 C8 H6 109.064 1.50 +RYA C15 C8 H7 109.064 1.50 +RYA H6 C8 H7 107.887 1.50 +RYA C10 C9 N5 119.956 3.00 +RYA C10 C9 C14 120.088 3.00 +RYA N5 C9 C14 119.956 3.00 +RYA C11 C10 C9 118.804 1.50 +RYA C11 C10 H8 120.929 1.50 +RYA C9 C10 H8 120.267 1.50 +RYA C11 C12 O2 121.064 3.00 +RYA C11 C12 C13 117.872 2.53 +RYA O2 C12 C13 121.064 3.00 +RYA C12 C13 C14 122.217 1.50 +RYA C12 C13 F1 118.823 1.50 +RYA C14 C13 F1 118.961 1.50 +RYA C3 N1 C2 120.308 3.00 +RYA C3 N1 C8 121.133 2.85 +RYA C2 N1 C8 118.559 3.00 +RYA C7 N2 C4 119.475 1.66 +RYA C7 N2 C1 117.954 1.50 +RYA C4 N2 C1 122.572 2.20 +RYA C4 C3 N3 121.645 3.00 +RYA C4 C3 N1 120.683 2.18 +RYA N3 C3 N1 117.672 1.50 +RYA C5 N3 C3 117.910 1.50 +RYA N2 C1 O1 121.317 1.50 +RYA N2 C1 C2 116.482 3.00 +RYA O1 C1 C2 122.201 1.70 +RYA C1 C2 N1 112.897 3.00 +RYA C1 C2 C17 111.156 1.50 +RYA C1 C2 H9 108.460 1.50 +RYA N1 C2 C17 112.026 3.00 +RYA N1 C2 H9 107.341 1.50 +RYA C17 C2 H9 107.897 1.50 +RYA C6 N4 C5 116.311 1.50 +RYA C5 N5 C9 129.226 3.00 +RYA C5 N5 H10 114.766 3.00 +RYA C9 N5 H10 116.008 3.00 +RYA C12 O2 H11 111.516 3.00 +RYA C8 C15 C16 180.000 3.00 +RYA C15 C16 H12 180.000 3.00 +RYA C2 C17 H13 109.570 1.50 +RYA C2 C17 H14 109.570 1.50 +RYA C2 C17 H15 109.570 1.50 +RYA H13 C17 H14 109.376 1.50 +RYA H13 C17 H15 109.376 1.50 +RYA H14 C17 H15 109.376 1.50 loop_ _chem_comp_tor.comp_id @@ -204,31 +251,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RYA sp2_sp2_4 C6 C4 N2 C7 0.000 5.0 2 -RYA const_33 N3 C3 C4 C6 0.000 10.0 2 -RYA const_23 N2 C4 C6 N4 180.000 10.0 2 -RYA sp2_sp2_10 C4 C3 N1 C8 180.000 5.0 2 -RYA sp2_sp3_11 C8 N1 C2 C17 -60.000 10.0 6 -RYA sp2_sp2_8 O1 C1 N2 C7 0.000 5.0 2 -RYA const_31 C4 C3 N3 C5 0.000 10.0 2 -RYA sp2_sp3_5 O1 C1 C2 C17 -60.000 10.0 6 -RYA sp3_sp3_1 H13 C17 C2 C1 180.000 10.0 3 -RYA const_39 F1 C13 C14 C9 180.000 10.0 2 -RYA const_sp2_sp2_2 C13 C14 C9 N5 180.000 5.0 2 -RYA other_tor_1 C8 C15 C16 H12 180.000 10.0 1 -RYA const_30 N5 C5 N3 C3 180.000 10.0 2 -RYA const_28 N5 C5 N4 C6 180.000 10.0 2 -RYA sp2_sp2_13 N4 C5 N5 C9 180.000 5.0 2 -RYA const_25 C4 C6 N4 C5 0.000 10.0 2 -RYA const_10 C9 C10 C11 F2 180.000 10.0 2 -RYA const_16 F2 C11 C12 O2 0.000 10.0 2 -RYA sp2_sp3_13 C4 N2 C7 H3 150.000 10.0 6 -RYA sp2_sp3_20 C3 N1 C8 C15 -90.000 10.0 6 -RYA sp3_sp3_10 C16 C15 C8 N1 180.000 10.0 3 -RYA sp2_sp2_17 C10 C9 N5 C5 180.000 5.0 2 -RYA const_sp2_sp2_6 C11 C10 C9 N5 180.000 5.0 2 -RYA const_20 O2 C12 C13 F1 0.000 10.0 2 -RYA sp2_sp2_21 C11 C12 O2 H11 180.000 5.0 2 +RYA sp2_sp2_1 C6 C4 N2 C7 0.000 5.0 1 +RYA const_0 N3 C3 C4 C6 0.000 0.0 1 +RYA const_1 N2 C4 C6 N4 180.000 0.0 1 +RYA sp2_sp2_2 C4 C3 N1 C8 180.000 5.0 1 +RYA sp2_sp3_1 C8 N1 C2 C17 -60.000 20.0 6 +RYA sp2_sp2_3 O1 C1 N2 C7 0.000 5.0 1 +RYA const_2 C4 C3 N3 C5 0.000 0.0 1 +RYA sp2_sp3_2 O1 C1 C2 C17 -60.000 20.0 6 +RYA sp3_sp3_1 H13 C17 C2 C1 180.000 10.0 3 +RYA const_3 F1 C13 C14 C9 180.000 0.0 1 +RYA const_4 C13 C14 C9 N5 180.000 0.0 1 +RYA const_5 N5 C5 N3 C3 180.000 0.0 1 +RYA const_6 N5 C5 N4 C6 180.000 0.0 1 +RYA sp2_sp2_4 N4 C5 N5 C9 180.000 5.0 2 +RYA const_7 C4 C6 N4 C5 0.000 0.0 1 +RYA const_8 C9 C10 C11 F2 180.000 0.0 1 +RYA const_9 F2 C11 C12 O2 0.000 0.0 1 +RYA sp2_sp3_3 C4 N2 C7 H3 150.000 20.0 6 +RYA sp2_sp3_4 C3 N1 C8 C15 -90.000 20.0 6 +RYA sp2_sp2_5 C10 C9 N5 C5 180.000 5.0 2 +RYA const_10 C11 C10 C9 N5 180.000 0.0 1 +RYA const_11 O2 C12 C13 F1 0.000 0.0 1 +RYA sp2_sp2_6 C11 C12 O2 H11 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -245,44 +290,68 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RYA plan-1 C3 0.020 -RYA plan-1 C4 0.020 -RYA plan-1 C5 0.020 -RYA plan-1 C6 0.020 -RYA plan-1 H2 0.020 -RYA plan-1 N1 0.020 -RYA plan-1 N2 0.020 -RYA plan-1 N3 0.020 -RYA plan-1 N4 0.020 -RYA plan-1 N5 0.020 +RYA plan-1 C3 0.020 +RYA plan-1 C4 0.020 +RYA plan-1 C5 0.020 +RYA plan-1 C6 0.020 +RYA plan-1 H2 0.020 +RYA plan-1 N1 0.020 +RYA plan-1 N2 0.020 +RYA plan-1 N3 0.020 +RYA plan-1 N4 0.020 +RYA plan-1 N5 0.020 RYA plan-2 C10 0.020 RYA plan-2 C11 0.020 RYA plan-2 C12 0.020 RYA plan-2 C13 0.020 RYA plan-2 C14 0.020 -RYA plan-2 C9 0.020 -RYA plan-2 F1 0.020 -RYA plan-2 F2 0.020 -RYA plan-2 H1 0.020 -RYA plan-2 H8 0.020 -RYA plan-2 N5 0.020 -RYA plan-2 O2 0.020 -RYA plan-3 C2 0.020 -RYA plan-3 C3 0.020 -RYA plan-3 C8 0.020 -RYA plan-3 N1 0.020 -RYA plan-4 C1 0.020 -RYA plan-4 C4 0.020 -RYA plan-4 C7 0.020 -RYA plan-4 N2 0.020 -RYA plan-5 C1 0.020 -RYA plan-5 C2 0.020 -RYA plan-5 N2 0.020 -RYA plan-5 O1 0.020 -RYA plan-6 C5 0.020 -RYA plan-6 C9 0.020 +RYA plan-2 C9 0.020 +RYA plan-2 F1 0.020 +RYA plan-2 F2 0.020 +RYA plan-2 H1 0.020 +RYA plan-2 H8 0.020 +RYA plan-2 N5 0.020 +RYA plan-2 O2 0.020 +RYA plan-3 C2 0.020 +RYA plan-3 C3 0.020 +RYA plan-3 C8 0.020 +RYA plan-3 N1 0.020 +RYA plan-4 C1 0.020 +RYA plan-4 C4 0.020 +RYA plan-4 C7 0.020 +RYA plan-4 N2 0.020 +RYA plan-5 C1 0.020 +RYA plan-5 C2 0.020 +RYA plan-5 N2 0.020 +RYA plan-5 O1 0.020 +RYA plan-6 C5 0.020 +RYA plan-6 C9 0.020 RYA plan-6 H10 0.020 -RYA plan-6 N5 0.020 +RYA plan-6 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RYA ring-1 C4 NO +RYA ring-1 N1 NO +RYA ring-1 N2 NO +RYA ring-1 C3 NO +RYA ring-1 C1 NO +RYA ring-1 C2 NO +RYA ring-2 C4 YES +RYA ring-2 C5 YES +RYA ring-2 C6 YES +RYA ring-2 C3 YES +RYA ring-2 N3 YES +RYA ring-2 N4 YES +RYA ring-3 C14 YES +RYA ring-3 C11 YES +RYA ring-3 C9 YES +RYA ring-3 C10 YES +RYA ring-3 C12 YES +RYA ring-3 C13 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -290,19 +359,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -RYA InChI InChI 1.03 InChI=1S/C17H15F2N5O2/c1-4-5-24-9(2)16(26)23(3)13-8-20-17(22-15(13)24)21-10-6-11(18)14(25)12(19)7-10/h1,6-9,25H,5H2,2-3H3,(H,20,21,22)/t9-/m1/s1 -RYA InChIKey InChI 1.03 DYKLQWQETZOVEI-SECBINFHSA-N -RYA SMILES_CANONICAL CACTVS 3.385 C[C@H]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C1=O -RYA SMILES CACTVS 3.385 C[CH]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C1=O -RYA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@@H]1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F)C -RYA SMILES "OpenEye OEToolkits" 2.0.7 CC1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F)C +RYA InChI InChI 1.03 "InChI=1S/C17H15F2N5O2/c1-4-5-24-9(2)16(26)23(3)13-8-20-17(22-15(13)24)21-10-6-11(18)14(25)12(19)7-10/h1,6-9,25H,5H2,2-3H3,(H,20,21,22)/t9-/m1/s1" +RYA InChIKey InChI 1.03 DYKLQWQETZOVEI-SECBINFHSA-N +RYA SMILES_CANONICAL CACTVS 3.385 "C[C@H]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C1=O" +RYA SMILES CACTVS 3.385 "C[CH]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C1=O" +RYA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F)C" +RYA SMILES "OpenEye OEToolkits" 2.0.7 "CC1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F)C" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RYA acedrg 243 "dictionary generator" -RYA acedrg_database 11 "data source" -RYA rdkit 2017.03.2 "Chemoinformatics tool" -RYA refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RYA acedrg 326 "dictionary generator" +RYA acedrg_database 12 "data source" +RYA rdkit 2023.03.3 "Chemoinformatics tool" +RYA servalcat 0.4.120 'optimization tool' diff --git a/r/RYM.cif b/r/RYM.cif index 97af49d8d..8b86a94a1 100644 --- a/r/RYM.cif +++ b/r/RYM.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,89 +7,125 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RYM RYM 4-(benzimidazol-1-ylmethyl)benzenecarbonitrile NON-POLYMER 29 18 . -# +RYM RYM "4-(benzimidazol-1-ylmethyl)benzenecarbonitrile" NON-POLYMER 29 18 . + data_comp_RYM -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RYM N1 N NRD5 0 14.408 22.763 -1.404 -RYM N3 N NSP 0 7.906 27.129 3.248 -RYM C4 C CR56 0 12.280 22.148 -0.850 -RYM C5 C CR56 0 13.167 22.385 -1.906 -RYM C6 C CR16 0 12.738 22.228 -3.225 -RYM C7 C CR15 0 14.254 22.747 -0.102 -RYM C8 C CH2 0 12.538 22.283 1.677 -RYM C10 C CR16 0 10.221 22.997 2.386 -RYM C13 C CR16 0 10.944 25.668 2.332 -RYM C15 C CSP 0 8.681 26.312 3.021 -RYM C1 C CR16 0 11.432 21.838 -3.435 -RYM C11 C CR16 0 9.295 23.958 2.708 -RYM C12 C CR6 0 9.651 25.301 2.683 -RYM C14 C CR16 0 11.870 24.689 2.009 -RYM C2 C CR16 0 10.558 21.605 -2.368 -RYM C3 C CR16 0 10.962 21.754 -1.055 -RYM C9 C CR6 0 11.522 23.343 2.032 -RYM N2 N NR5 0 13.012 22.390 0.300 -RYM H1 H H 0 13.322 22.383 -3.944 -RYM H2 H H 0 14.946 22.965 0.502 -RYM H3 H H 0 12.141 21.398 1.808 -RYM H4 H H 0 13.303 22.361 2.283 -RYM H5 H H 0 9.971 22.089 2.406 -RYM H6 H H 0 11.194 26.575 2.313 -RYM H7 H H 0 11.123 21.726 -4.315 -RYM H8 H H 0 8.421 23.704 2.945 -RYM H9 H H 0 12.748 24.939 1.771 -RYM H10 H H 0 9.673 21.340 -2.548 -RYM H11 H H 0 10.375 21.598 -0.338 +RYM N1 N1 N N20 0 14.125 23.069 -1.528 +RYM N3 N2 N NSP 0 8.237 27.352 3.693 +RYM C4 C1 C CR56 0 12.194 22.045 -0.872 +RYM C5 C2 C CR56 0 12.980 22.412 -1.967 +RYM C6 C3 C CR16 0 12.565 22.106 -3.260 +RYM C7 C4 C CR15 0 14.014 23.087 -0.222 +RYM C8 C5 C CH2 0 12.493 22.361 1.641 +RYM C10 C6 C CR16 0 10.184 23.287 2.040 +RYM C13 C7 C CR16 0 11.209 25.668 2.982 +RYM C15 C8 C CSP 0 8.946 26.522 3.352 +RYM C1 C9 C CR16 0 11.372 21.439 -3.407 +RYM C11 C10 C CR16 0 9.328 24.279 2.449 +RYM C12 C11 C CR6 0 9.839 25.477 2.922 +RYM C14 C12 C CR16 0 12.057 24.659 2.566 +RYM C2 C13 C CR16 0 10.597 21.078 -2.306 +RYM C3 C14 C CR16 0 10.989 21.372 -1.019 +RYM C9 C15 C CR6 0 11.556 23.459 2.095 +RYM N2 N3 N NH0 0 12.888 22.494 0.241 +RYM H1 H1 H H 0 13.085 22.347 -4.005 +RYM H2 H2 H H 0 14.659 23.476 0.346 +RYM H3 H3 H H 0 13.297 22.374 2.200 +RYM H4 H4 H H 0 12.058 21.493 1.768 +RYM H5 H5 H H 0 9.830 22.473 1.719 +RYM H6 H6 H H 0 11.565 26.480 3.303 +RYM H7 H7 H H 0 11.072 21.222 -4.271 +RYM H8 H8 H H 0 8.396 24.143 2.406 +RYM H9 H9 H H 0 12.991 24.790 2.608 +RYM H10 H10 H H 0 9.785 20.623 -2.445 +RYM H11 H11 H H 0 10.463 21.127 -0.278 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RYM N1 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>} +RYM N3 N(CC[6a]) +RYM C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,3|H<1>} +RYM C5 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>} +RYM C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>} +RYM C7 C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>} +RYM C8 C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2 +RYM C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +RYM C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +RYM C15 C(C[6a]C[6a]2)(N) +RYM C1 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +RYM C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +RYM C12 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +RYM C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +RYM C2 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +RYM C3 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +RYM C9 C[6a](C[6a]C[6a]H)2(CN[5a]HH){1|C<3>,2|H<1>} +RYM N2 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH){1|H<1>,2|C<3>} +RYM H1 H(C[6a]C[5a,6a]C[6a]) +RYM H2 H(C[5a]N[5a]2) +RYM H3 H(CC[6a]N[5a]H) +RYM H4 H(CC[6a]N[5a]H) +RYM H5 H(C[6a]C[6a]2) +RYM H6 H(C[6a]C[6a]2) +RYM H7 H(C[6a]C[6a]2) +RYM H8 H(C[6a]C[6a]2) +RYM H9 H(C[6a]C[6a]2) +RYM H10 H(C[6a]C[6a]2) +RYM H11 H(C[6a]C[5a,6a]C[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RYM C6 C1 SINGLE y 1.375 0.0100 1.375 0.0100 -RYM C1 C2 DOUBLE y 1.395 0.0112 1.395 0.0112 -RYM C5 C6 DOUBLE y 1.393 0.0100 1.393 0.0100 -RYM C2 C3 SINGLE y 1.378 0.0100 1.378 0.0100 -RYM N1 C5 SINGLE y 1.391 0.0100 1.391 0.0100 -RYM C4 C5 SINGLE y 1.397 0.0100 1.397 0.0100 -RYM N1 C7 DOUBLE y 1.311 0.0100 1.311 0.0100 -RYM C4 C3 DOUBLE y 1.387 0.0100 1.387 0.0100 -RYM C4 N2 SINGLE y 1.385 0.0100 1.385 0.0100 -RYM C7 N2 SINGLE y 1.353 0.0100 1.353 0.0100 -RYM C8 N2 SINGLE n 1.460 0.0100 1.460 0.0100 -RYM C8 C9 SINGLE n 1.510 0.0100 1.510 0.0100 -RYM C10 C9 DOUBLE y 1.387 0.0100 1.387 0.0100 -RYM C10 C11 SINGLE y 1.369 0.0100 1.369 0.0100 -RYM C14 C9 SINGLE y 1.387 0.0100 1.387 0.0100 -RYM C11 C12 DOUBLE y 1.386 0.0100 1.386 0.0100 -RYM C13 C14 DOUBLE y 1.383 0.0100 1.383 0.0100 -RYM C13 C12 SINGLE y 1.386 0.0100 1.386 0.0100 -RYM C15 C12 SINGLE n 1.441 0.0112 1.441 0.0112 -RYM N3 C15 TRIPLE n 1.149 0.0200 1.149 0.0200 -RYM C6 H1 SINGLE n 1.082 0.0130 0.940 0.0194 -RYM C7 H2 SINGLE n 1.082 0.0130 0.944 0.0193 -RYM C8 H3 SINGLE n 1.089 0.0100 0.979 0.0121 -RYM C8 H4 SINGLE n 1.089 0.0100 0.979 0.0121 -RYM C10 H5 SINGLE n 1.082 0.0130 0.943 0.0173 -RYM C13 H6 SINGLE n 1.082 0.0130 0.941 0.0168 -RYM C1 H7 SINGLE n 1.082 0.0130 0.939 0.0159 -RYM C11 H8 SINGLE n 1.082 0.0130 0.941 0.0168 -RYM C14 H9 SINGLE n 1.082 0.0130 0.943 0.0173 -RYM C2 H10 SINGLE n 1.082 0.0130 0.941 0.0181 -RYM C3 H11 SINGLE n 1.082 0.0130 0.940 0.0163 +RYM C6 C1 SINGLE y 1.375 0.0106 1.375 0.0106 +RYM C1 C2 DOUBLE y 1.394 0.0120 1.394 0.0120 +RYM C5 C6 DOUBLE y 1.392 0.0100 1.392 0.0100 +RYM C2 C3 SINGLE y 1.377 0.0102 1.377 0.0102 +RYM N1 C5 SINGLE y 1.391 0.0100 1.391 0.0100 +RYM C4 C5 SINGLE y 1.398 0.0100 1.398 0.0100 +RYM N1 C7 DOUBLE y 1.310 0.0100 1.310 0.0100 +RYM C4 C3 DOUBLE y 1.387 0.0100 1.387 0.0100 +RYM C4 N2 SINGLE y 1.386 0.0100 1.386 0.0100 +RYM C7 N2 SINGLE y 1.353 0.0100 1.353 0.0100 +RYM C8 N2 SINGLE n 1.460 0.0100 1.460 0.0100 +RYM C8 C9 SINGLE n 1.511 0.0100 1.511 0.0100 +RYM C10 C9 DOUBLE y 1.382 0.0125 1.382 0.0125 +RYM C10 C11 SINGLE y 1.372 0.0100 1.372 0.0100 +RYM C14 C9 SINGLE y 1.382 0.0125 1.382 0.0125 +RYM C11 C12 DOUBLE y 1.386 0.0113 1.386 0.0113 +RYM C13 C14 DOUBLE y 1.382 0.0100 1.382 0.0100 +RYM C13 C12 SINGLE y 1.386 0.0113 1.386 0.0113 +RYM C15 C12 SINGLE n 1.440 0.0107 1.440 0.0107 +RYM N3 C15 TRIPLE n 1.143 0.0104 1.143 0.0104 +RYM C6 H1 SINGLE n 1.085 0.0150 0.940 0.0189 +RYM C7 H2 SINGLE n 1.085 0.0150 0.944 0.0200 +RYM C8 H3 SINGLE n 1.092 0.0100 0.979 0.0122 +RYM C8 H4 SINGLE n 1.092 0.0100 0.979 0.0122 +RYM C10 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +RYM C13 H6 SINGLE n 1.085 0.0150 0.943 0.0163 +RYM C1 H7 SINGLE n 1.085 0.0150 0.940 0.0171 +RYM C11 H8 SINGLE n 1.085 0.0150 0.943 0.0163 +RYM C14 H9 SINGLE n 1.085 0.0150 0.944 0.0143 +RYM C2 H10 SINGLE n 1.085 0.0150 0.941 0.0176 +RYM C3 H11 SINGLE n 1.085 0.0150 0.941 0.0147 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -98,56 +133,57 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RYM C5 N1 C7 104.302 1.50 -RYM C5 C4 C3 122.524 1.50 -RYM C5 C4 N2 105.374 1.50 -RYM C3 C4 N2 132.102 1.50 -RYM C6 C5 N1 130.046 1.50 -RYM C6 C5 C4 119.948 1.50 -RYM N1 C5 C4 110.005 1.50 -RYM C1 C6 C5 117.730 1.50 -RYM C1 C6 H1 121.357 1.50 -RYM C5 C6 H1 120.913 1.50 -RYM N1 C7 N2 113.778 1.50 -RYM N1 C7 H2 123.208 1.50 -RYM N2 C7 H2 123.014 1.50 -RYM N2 C8 C9 112.852 1.50 -RYM N2 C8 H3 108.928 1.50 -RYM N2 C8 H4 108.928 1.50 -RYM C9 C8 H3 108.961 1.50 -RYM C9 C8 H4 108.961 1.50 -RYM H3 C8 H4 107.872 1.50 -RYM C9 C10 C11 120.879 1.50 -RYM C9 C10 H5 119.580 1.50 -RYM C11 C10 H5 119.541 1.50 -RYM C14 C13 C12 119.776 1.50 -RYM C14 C13 H6 119.849 1.50 -RYM C12 C13 H6 120.375 1.50 -RYM C12 C15 N3 177.968 1.50 -RYM C6 C1 C2 121.631 1.50 -RYM C6 C1 H7 119.130 1.50 -RYM C2 C1 H7 119.239 1.50 -RYM C10 C11 C12 119.776 1.50 -RYM C10 C11 H8 119.849 1.50 -RYM C12 C11 H8 120.375 1.50 -RYM C11 C12 C13 120.041 1.50 -RYM C11 C12 C15 119.981 1.50 -RYM C13 C12 C15 119.981 1.50 -RYM C9 C14 C13 120.879 1.50 -RYM C9 C14 H9 119.580 1.50 -RYM C13 C14 H9 119.541 1.50 -RYM C1 C2 C3 121.631 1.50 -RYM C1 C2 H10 119.239 1.50 -RYM C3 C2 H10 119.130 1.50 -RYM C2 C3 C4 116.535 1.50 -RYM C2 C3 H11 121.635 1.50 -RYM C4 C3 H11 121.830 1.50 -RYM C8 C9 C10 120.677 1.50 -RYM C8 C9 C14 120.677 1.50 -RYM C10 C9 C14 118.645 1.50 -RYM C4 N2 C7 106.541 1.50 -RYM C4 N2 C8 126.796 1.50 -RYM C7 N2 C8 126.663 1.50 +RYM C5 N1 C7 104.441 1.50 +RYM C5 C4 C3 122.363 1.50 +RYM C5 C4 N2 105.383 1.50 +RYM C3 C4 N2 132.254 1.50 +RYM C6 C5 N1 129.999 1.50 +RYM C6 C5 C4 120.081 1.50 +RYM N1 C5 C4 109.921 1.50 +RYM C1 C6 C5 117.708 1.50 +RYM C1 C6 H1 121.309 1.50 +RYM C5 C6 H1 120.983 1.50 +RYM N1 C7 N2 113.728 1.50 +RYM N1 C7 H2 123.269 1.50 +RYM N2 C7 H2 123.003 1.50 +RYM N2 C8 C9 113.019 1.73 +RYM N2 C8 H3 108.975 1.50 +RYM N2 C8 H4 108.975 1.50 +RYM C9 C8 H3 108.901 1.50 +RYM C9 C8 H4 108.901 1.50 +RYM H3 C8 H4 107.841 1.50 +RYM C9 C10 C11 120.863 1.50 +RYM C9 C10 H5 119.585 1.50 +RYM C11 C10 H5 119.552 1.50 +RYM C14 C13 C12 119.736 1.50 +RYM C14 C13 H6 119.893 1.50 +RYM C12 C13 H6 120.370 1.50 +RYM C12 C15 N3 180.000 3.00 +RYM C6 C1 C2 121.570 1.50 +RYM C6 C1 H7 119.156 1.50 +RYM C2 C1 H7 119.274 1.50 +RYM C10 C11 C12 119.736 1.50 +RYM C10 C11 H8 119.893 1.50 +RYM C12 C11 H8 120.370 1.50 +RYM C11 C12 C13 120.060 1.50 +RYM C11 C12 C15 119.970 1.50 +RYM C13 C12 C15 119.970 1.50 +RYM C9 C14 C13 120.863 1.50 +RYM C9 C14 H9 119.585 1.50 +RYM C13 C14 H9 119.552 1.50 +RYM C1 C2 C3 121.570 1.50 +RYM C1 C2 H10 119.274 1.50 +RYM C3 C2 H10 119.156 1.50 +RYM C2 C3 C4 116.707 1.50 +RYM C2 C3 H11 121.537 1.50 +RYM C4 C3 H11 121.756 1.50 +RYM C8 C9 C10 120.629 2.37 +RYM C8 C9 C14 120.629 2.37 +RYM C10 C9 C14 118.741 1.50 +RYM C4 N2 C7 106.527 1.50 +RYM C4 N2 C8 126.873 1.50 +RYM C7 N2 C8 126.600 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -158,75 +194,106 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RYM const_42 C6 C5 N1 C7 180.000 10.0 2 -RYM const_51 N2 C7 N1 C5 0.000 10.0 2 -RYM const_33 C6 C1 C2 C3 0.000 10.0 2 -RYM const_18 C10 C11 C12 C15 180.000 10.0 2 -RYM const_sp2_sp2_6 C13 C14 C9 C8 180.000 5.0 2 -RYM const_37 C1 C2 C3 C4 0.000 10.0 2 -RYM const_53 C2 C3 C4 C5 0.000 10.0 2 -RYM const_44 C5 C4 N2 C8 180.000 10.0 2 -RYM const_21 C3 C4 C5 C6 0.000 10.0 2 -RYM const_27 N1 C5 C6 C1 180.000 10.0 2 -RYM const_29 C2 C1 C6 C5 0.000 10.0 2 -RYM const_48 N1 C7 N2 C8 180.000 10.0 2 -RYM sp2_sp3_8 C10 C9 C8 N2 -90.000 10.0 6 -RYM sp2_sp3_2 C4 N2 C8 C9 -90.000 10.0 6 -RYM const_57 C9 C10 C11 C12 0.000 10.0 2 -RYM const_sp2_sp2_2 C11 C10 C9 C8 180.000 5.0 2 -RYM const_15 C15 C12 C13 C14 180.000 10.0 2 -RYM const_sp2_sp2_9 C12 C13 C14 C9 0.000 5.0 2 -RYM other_tor_1 N3 C15 C12 C11 90.000 10.0 1 +RYM const_0 C6 C5 N1 C7 180.000 0.0 1 +RYM const_1 N2 C7 N1 C5 0.000 0.0 1 +RYM const_2 C6 C1 C2 C3 0.000 0.0 1 +RYM const_3 C10 C11 C12 C15 180.000 0.0 1 +RYM const_4 C13 C14 C9 C8 180.000 0.0 1 +RYM const_5 C1 C2 C3 C4 0.000 0.0 1 +RYM const_6 C2 C3 C4 C5 0.000 0.0 1 +RYM const_7 C5 C4 N2 C8 180.000 0.0 1 +RYM const_8 C3 C4 C5 C6 0.000 0.0 1 +RYM const_9 N1 C5 C6 C1 180.000 0.0 1 +RYM const_10 C2 C1 C6 C5 0.000 0.0 1 +RYM const_11 N1 C7 N2 C8 180.000 0.0 1 +RYM sp2_sp3_1 C10 C9 C8 N2 -90.000 20.0 6 +RYM sp2_sp3_2 C4 N2 C8 C9 -90.000 20.0 6 +RYM const_12 C9 C10 C11 C12 0.000 0.0 1 +RYM const_13 C11 C10 C9 C8 180.000 0.0 1 +RYM const_14 C15 C12 C13 C14 180.000 0.0 1 +RYM const_15 C12 C13 C14 C9 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RYM plan-1 C1 0.020 -RYM plan-1 C2 0.020 -RYM plan-1 C3 0.020 -RYM plan-1 C4 0.020 -RYM plan-1 C5 0.020 -RYM plan-1 C6 0.020 -RYM plan-1 C7 0.020 -RYM plan-1 C8 0.020 -RYM plan-1 H1 0.020 -RYM plan-1 H10 0.020 -RYM plan-1 H11 0.020 -RYM plan-1 H2 0.020 -RYM plan-1 H7 0.020 -RYM plan-1 N1 0.020 -RYM plan-1 N2 0.020 -RYM plan-2 C10 0.020 -RYM plan-2 C11 0.020 -RYM plan-2 C12 0.020 -RYM plan-2 C13 0.020 -RYM plan-2 C14 0.020 -RYM plan-2 C15 0.020 -RYM plan-2 C8 0.020 -RYM plan-2 C9 0.020 -RYM plan-2 H5 0.020 -RYM plan-2 H6 0.020 -RYM plan-2 H8 0.020 -RYM plan-2 H9 0.020 +RYM plan-1 C3 0.020 +RYM plan-1 C4 0.020 +RYM plan-1 C5 0.020 +RYM plan-1 C6 0.020 +RYM plan-1 C7 0.020 +RYM plan-1 C8 0.020 +RYM plan-1 H2 0.020 +RYM plan-1 N1 0.020 +RYM plan-1 N2 0.020 +RYM plan-2 C1 0.020 +RYM plan-2 C2 0.020 +RYM plan-2 C3 0.020 +RYM plan-2 C4 0.020 +RYM plan-2 C5 0.020 +RYM plan-2 C6 0.020 +RYM plan-2 H1 0.020 +RYM plan-2 H10 0.020 +RYM plan-2 H11 0.020 +RYM plan-2 H7 0.020 +RYM plan-2 N1 0.020 +RYM plan-2 N2 0.020 +RYM plan-3 C10 0.020 +RYM plan-3 C11 0.020 +RYM plan-3 C12 0.020 +RYM plan-3 C13 0.020 +RYM plan-3 C14 0.020 +RYM plan-3 C15 0.020 +RYM plan-3 C8 0.020 +RYM plan-3 C9 0.020 +RYM plan-3 H5 0.020 +RYM plan-3 H6 0.020 +RYM plan-3 H8 0.020 +RYM plan-3 H9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RYM ring-1 N1 YES +RYM ring-1 C4 YES +RYM ring-1 C5 YES +RYM ring-1 C7 YES +RYM ring-1 N2 YES +RYM ring-2 C4 YES +RYM ring-2 C5 YES +RYM ring-2 C6 YES +RYM ring-2 C1 YES +RYM ring-2 C2 YES +RYM ring-2 C3 YES +RYM ring-3 C10 YES +RYM ring-3 C13 YES +RYM ring-3 C11 YES +RYM ring-3 C12 YES +RYM ring-3 C14 YES +RYM ring-3 C9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -RYM InChI InChI 1.03 InChI=1S/C15H11N3/c16-9-12-5-7-13(8-6-12)10-18-11-17-14-3-1-2-4-15(14)18/h1-8,11H,10H2 -RYM InChIKey InChI 1.03 KZMYEQMVROHICO-UHFFFAOYSA-N -RYM SMILES_CANONICAL CACTVS 3.385 N#Cc1ccc(Cn2cnc3ccccc23)cc1 -RYM SMILES CACTVS 3.385 N#Cc1ccc(Cn2cnc3ccccc23)cc1 -RYM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1ccc2c(c1)ncn2Cc3ccc(cc3)C#N -RYM SMILES "OpenEye OEToolkits" 2.0.6 c1ccc2c(c1)ncn2Cc3ccc(cc3)C#N +RYM InChI InChI 1.03 "InChI=1S/C15H11N3/c16-9-12-5-7-13(8-6-12)10-18-11-17-14-3-1-2-4-15(14)18/h1-8,11H,10H2" +RYM InChIKey InChI 1.03 KZMYEQMVROHICO-UHFFFAOYSA-N +RYM SMILES_CANONICAL CACTVS 3.385 "N#Cc1ccc(Cn2cnc3ccccc23)cc1" +RYM SMILES CACTVS 3.385 "N#Cc1ccc(Cn2cnc3ccccc23)cc1" +RYM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)ncn2Cc3ccc(cc3)C#N" +RYM SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)ncn2Cc3ccc(cc3)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RYM acedrg 243 "dictionary generator" -RYM acedrg_database 11 "data source" -RYM rdkit 2017.03.2 "Chemoinformatics tool" -RYM refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RYM acedrg 326 "dictionary generator" +RYM acedrg_database 12 "data source" +RYM rdkit 2023.03.3 "Chemoinformatics tool" +RYM servalcat 0.4.120 'optimization tool' diff --git a/r/RYS.cif b/r/RYS.cif index 6bcfbe276..3bdf15602 100644 --- a/r/RYS.cif +++ b/r/RYS.cif @@ -7,121 +7,172 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RYS RYS 6-[(3~{S},4~{R})-3,4-bis(oxidanyl)pyrrolidin-1-yl]-2-[(3~{S})-3-methyl-3-oxidanyl-pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile NON-POLYMER 45 26 . +RYS RYS "6-[(3~{S},4~{R})-3,4-bis(oxidanyl)pyrrolidin-1-yl]-2-[(3~{S})-3-methyl-3-oxidanyl-pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile" NON-POLYMER 45 26 . data_comp_RYS loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RYS N3 N NR5 0 -7.711 -1.144 21.587 -RYS C4 C CH2 0 -4.510 1.819 19.259 -RYS N2 N NRD6 0 -5.989 -0.420 20.215 -RYS C7 C CR6 0 -4.070 -1.841 19.782 -RYS C6 C CR6 0 -4.801 -0.607 19.605 -RYS C9 C CR16 0 -5.850 -2.626 21.206 -RYS C13 C CH1 0 -9.453 -1.130 23.161 -RYS C8 C CR6 0 -4.613 -2.861 20.597 -RYS C16 C CSP 0 -2.793 -2.047 19.142 -RYS C1 C CH3 0 -2.829 2.046 15.906 -RYS C2 C CT 0 -3.910 1.694 16.909 -RYS C3 C CH2 0 -3.901 2.621 18.129 -RYS N1 N NR5 0 -4.352 0.425 18.847 -RYS C5 C CH2 0 -3.719 0.302 17.530 -RYS C10 C CR6 0 -6.507 -1.407 20.998 -RYS C11 C CH2 0 -8.470 0.085 21.336 -RYS C12 C CH1 0 -9.804 -0.164 22.032 -RYS C14 C CH2 0 -8.382 -2.024 22.549 -RYS O1 O OH1 0 -10.546 -1.922 23.588 -RYS O2 O OH1 0 -10.730 -0.698 21.105 -RYS C15 C CT 0 -3.898 -4.185 20.821 -RYS F1 F F 0 -4.558 -5.025 21.615 -RYS F2 F F 0 -3.691 -4.859 19.693 -RYS F3 F F 0 -2.702 -4.039 21.385 -RYS N4 N NSP 0 -1.797 -2.217 18.596 -RYS O3 O OH1 0 -5.187 1.810 16.257 -RYS H1 H H 0 -4.042 1.989 20.101 -RYS H2 H H 0 -5.455 2.047 19.372 -RYS H3 H H 0 -6.224 -3.295 21.751 -RYS H4 H H 0 -9.085 -0.634 23.921 -RYS H5 H H 0 -1.961 1.788 16.257 -RYS H6 H H 0 -2.838 3.003 15.744 -RYS H7 H H 0 -2.994 1.576 15.073 -RYS H8 H H 0 -4.433 3.428 17.949 -RYS H9 H H 0 -2.982 2.890 18.349 -RYS H10 H H 0 -2.766 0.093 17.611 -RYS H11 H H 0 -4.156 -0.388 16.989 -RYS H12 H H 0 -8.017 0.864 21.721 -RYS H13 H H 0 -8.603 0.233 20.376 -RYS H14 H H 0 -10.151 0.672 22.407 -RYS H15 H H 0 -7.761 -2.338 23.239 -RYS H16 H H 0 -8.784 -2.797 22.101 -RYS H17 H H 0 -10.308 -2.401 24.248 -RYS H18 H H 0 -11.452 -0.895 21.507 -RYS H19 H H 0 -5.816 1.513 16.743 +RYS N3 N1 N NH0 0 -2.198 0.286 1.347 +RYS C4 C1 C CH2 0 2.597 -0.251 0.620 +RYS N2 N2 N N20 0 -0.176 0.190 0.245 +RYS C7 C2 C CR6 0 0.191 1.352 -1.826 +RYS C6 C3 C CR6 0 0.668 0.538 -0.745 +RYS C9 C4 C CR16 0 -1.933 1.512 -0.737 +RYS C13 C5 C CH1 0 -2.947 -1.010 3.209 +RYS C8 C6 C CR6 0 -1.117 1.873 -1.801 +RYS C16 C7 C CSP 0 1.038 1.749 -2.915 +RYS C1 C8 C CH3 0 4.122 -2.656 -1.826 +RYS C2 C9 C CT 0 3.897 -1.326 -1.117 +RYS C3 C10 C CH2 0 3.485 -1.450 0.365 +RYS N1 N3 N NH0 0 1.901 -0.054 -0.659 +RYS C5 C11 C CH2 0 2.773 -0.489 -1.763 +RYS C10 C12 C CR6 0 -1.436 0.675 0.272 +RYS C11 C13 C CH2 0 -3.589 0.678 1.625 +RYS C12 C14 C CH1 0 -3.876 0.201 3.048 +RYS C14 C15 C CH2 0 -1.709 -0.609 2.406 +RYS O1 O1 O OH1 0 -3.504 -2.216 2.710 +RYS O2 O2 O OH1 0 -5.258 -0.098 3.163 +RYS C15 C16 C CT 0 -1.627 2.772 -2.894 +RYS F1 F1 F F 0 -2.884 3.162 -2.739 +RYS F2 F2 F F 0 -0.958 3.910 -2.990 +RYS F3 F3 F F 0 -1.625 2.199 -4.087 +RYS N4 N4 N NSP 0 1.696 2.083 -3.789 +RYS O3 O3 O OH1 0 5.160 -0.636 -1.225 +RYS H1 H1 H H 0 3.130 0.537 0.851 +RYS H2 H2 H H 0 1.972 -0.433 1.350 +RYS H3 H3 H H 0 -2.813 1.842 -0.712 +RYS H4 H4 H H 0 -2.706 -1.121 4.161 +RYS H5 H5 H H 0 3.308 -3.191 -1.791 +RYS H6 H6 H H 0 4.845 -3.140 -1.388 +RYS H7 H7 H H 0 4.362 -2.495 -2.757 +RYS H8 H8 H H 0 4.278 -1.428 0.946 +RYS H9 H9 H H 0 2.993 -2.287 0.529 +RYS H10 H10 H H 0 2.261 -1.018 -2.414 +RYS H11 H11 H H 0 3.160 0.285 -2.224 +RYS H12 H12 H H 0 -4.199 0.255 0.991 +RYS H13 H13 H H 0 -3.696 1.646 1.566 +RYS H14 H14 H H 0 -3.629 0.905 3.696 +RYS H15 H15 H H 0 -1.064 -0.150 2.976 +RYS H16 H16 H H 0 -1.284 -1.402 2.026 +RYS H17 H17 H H 0 -3.028 -2.867 2.950 +RYS H18 H18 H H 0 -5.447 -0.246 3.969 +RYS H19 H19 H H 0 5.165 0.144 -0.905 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RYS N3 N[5](C[6a]C[6a]N[6a])(C[5]C[5]HH)2{2|C<3>,2|O<2>,3|H<1>} +RYS C4 C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,1|O<2>,2|H<1>} +RYS N2 N[6a](C[6a]C[6a]N[5])2{1|C<2>,1|C<3>,1|H<1>,4|C<4>} +RYS C7 C[6a](C[6a]N[6a]N[5])(C[6a]C[6a]C)(CN){1|C<3>,1|H<1>,2|C<4>} +RYS C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(N[5]C[5]2){1|C<3>,1|N<3>,3|C<4>,4|H<1>} +RYS C9 C[6a](C[6a]N[6a]N[5])(C[6a]C[6a]C)(H){1|C<2>,1|C<3>,2|C<4>} +RYS C13 C[5](C[5]C[5]HO)(C[5]N[5]HH)(OH)(H){1|C<3>,2|H<1>} +RYS C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CF3){1|N<2>,2|N<3>} +RYS C16 C(C[6a]C[6a]2)(N) +RYS C1 C(C[5]C[5]2O)(H)3 +RYS C2 C[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)(OH){1|C<3>,2|H<1>} +RYS C3 C[5](C[5]C[5]CO)(C[5]N[5]HH)(H)2{1|C<3>,2|H<1>} +RYS N1 N[5](C[6a]C[6a]N[6a])(C[5]C[5]HH)2{1|C<2>,1|C<4>,1|O<2>,2|C<3>,2|H<1>} +RYS C5 C[5](N[5]C[6a]C[5])(C[5]C[5]CO)(H)2{1|C<3>,1|N<2>,4|H<1>} +RYS C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(N[5]C[5]2){1|C<3>,1|N<3>,3|C<4>,4|H<1>} +RYS C11 C[5](N[5]C[6a]C[5])(C[5]C[5]HO)(H)2{1|C<3>,1|N<2>,1|O<2>,3|H<1>} +RYS C12 C[5](C[5]C[5]HO)(C[5]N[5]HH)(OH)(H){1|C<3>,2|H<1>} +RYS C14 C[5](N[5]C[6a]C[5])(C[5]C[5]HO)(H)2{1|C<3>,1|N<2>,1|O<2>,3|H<1>} +RYS O1 O(C[5]C[5]2H)(H) +RYS O2 O(C[5]C[5]2H)(H) +RYS C15 C(C[6a]C[6a]2)(F)3 +RYS F1 F(CC[6a]FF) +RYS F2 F(CC[6a]FF) +RYS F3 F(CC[6a]FF) +RYS N4 N(CC[6a]) +RYS O3 O(C[5]C[5]2C)(H) +RYS H1 H(C[5]C[5]N[5]H) +RYS H2 H(C[5]C[5]N[5]H) +RYS H3 H(C[6a]C[6a]2) +RYS H4 H(C[5]C[5]2O) +RYS H5 H(CC[5]HH) +RYS H6 H(CC[5]HH) +RYS H7 H(CC[5]HH) +RYS H8 H(C[5]C[5]2H) +RYS H9 H(C[5]C[5]2H) +RYS H10 H(C[5]C[5]N[5]H) +RYS H11 H(C[5]C[5]N[5]H) +RYS H12 H(C[5]C[5]N[5]H) +RYS H13 H(C[5]C[5]N[5]H) +RYS H14 H(C[5]C[5]2O) +RYS H15 H(C[5]C[5]N[5]H) +RYS H16 H(C[5]C[5]N[5]H) +RYS H17 H(OC[5]) +RYS H18 H(OC[5]) +RYS H19 H(OC[5]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RYS C2 O3 SINGLE n 1.437 0.0121 1.437 0.0121 -RYS C1 C2 SINGLE n 1.515 0.0100 1.515 0.0100 -RYS C2 C5 SINGLE n 1.537 0.0197 1.537 0.0197 -RYS C2 C3 SINGLE n 1.534 0.0100 1.534 0.0100 -RYS N1 C5 SINGLE n 1.462 0.0100 1.462 0.0100 -RYS C4 C3 SINGLE n 1.513 0.0154 1.513 0.0154 -RYS C16 N4 TRIPLE n 1.149 0.0200 1.149 0.0200 -RYS C4 N1 SINGLE n 1.458 0.0100 1.458 0.0100 -RYS C6 N1 SINGLE n 1.344 0.0113 1.344 0.0113 -RYS C7 C16 SINGLE n 1.440 0.0102 1.440 0.0102 -RYS C15 F2 SINGLE n 1.329 0.0183 1.329 0.0183 -RYS C7 C6 SINGLE y 1.433 0.0100 1.433 0.0100 -RYS N2 C6 DOUBLE y 1.339 0.0118 1.339 0.0118 -RYS C7 C8 DOUBLE y 1.403 0.0100 1.403 0.0100 -RYS N2 C10 SINGLE y 1.351 0.0159 1.351 0.0159 -RYS C8 C15 SINGLE n 1.510 0.0121 1.510 0.0121 -RYS C9 C8 SINGLE y 1.393 0.0100 1.393 0.0100 -RYS C15 F1 SINGLE n 1.329 0.0183 1.329 0.0183 -RYS C15 F3 SINGLE n 1.329 0.0183 1.329 0.0183 -RYS C9 C10 DOUBLE y 1.393 0.0127 1.393 0.0127 -RYS N3 C10 SINGLE n 1.356 0.0100 1.356 0.0100 -RYS C12 O2 SINGLE n 1.415 0.0100 1.415 0.0100 -RYS N3 C11 SINGLE n 1.462 0.0100 1.462 0.0100 -RYS N3 C14 SINGLE n 1.462 0.0100 1.462 0.0100 -RYS C11 C12 SINGLE n 1.525 0.0138 1.525 0.0138 -RYS C13 C12 SINGLE n 1.529 0.0127 1.529 0.0127 -RYS C13 C14 SINGLE n 1.525 0.0138 1.525 0.0138 -RYS C13 O1 SINGLE n 1.415 0.0100 1.415 0.0100 -RYS C4 H1 SINGLE n 1.089 0.0100 0.978 0.0120 -RYS C4 H2 SINGLE n 1.089 0.0100 0.978 0.0120 -RYS C9 H3 SINGLE n 1.082 0.0130 0.943 0.0168 -RYS C13 H4 SINGLE n 1.089 0.0100 0.980 0.0100 -RYS C1 H5 SINGLE n 1.089 0.0100 0.971 0.0169 -RYS C1 H6 SINGLE n 1.089 0.0100 0.971 0.0169 -RYS C1 H7 SINGLE n 1.089 0.0100 0.971 0.0169 -RYS C3 H8 SINGLE n 1.089 0.0100 0.983 0.0154 -RYS C3 H9 SINGLE n 1.089 0.0100 0.983 0.0154 -RYS C5 H10 SINGLE n 1.089 0.0100 0.980 0.0135 -RYS C5 H11 SINGLE n 1.089 0.0100 0.980 0.0135 -RYS C11 H12 SINGLE n 1.089 0.0100 0.980 0.0135 -RYS C11 H13 SINGLE n 1.089 0.0100 0.980 0.0135 -RYS C12 H14 SINGLE n 1.089 0.0100 0.980 0.0100 -RYS C14 H15 SINGLE n 1.089 0.0100 0.980 0.0135 -RYS C14 H16 SINGLE n 1.089 0.0100 0.980 0.0135 -RYS O1 H17 SINGLE n 0.970 0.0120 0.849 0.0200 -RYS O2 H18 SINGLE n 0.970 0.0120 0.849 0.0200 -RYS O3 H19 SINGLE n 0.970 0.0120 0.849 0.0200 +RYS C2 O3 SINGLE n 1.435 0.0129 1.435 0.0129 +RYS C1 C2 SINGLE n 1.519 0.0100 1.519 0.0100 +RYS C2 C5 SINGLE n 1.537 0.0100 1.537 0.0100 +RYS C2 C3 SINGLE n 1.538 0.0133 1.538 0.0133 +RYS N1 C5 SINGLE n 1.465 0.0103 1.465 0.0103 +RYS C4 C3 SINGLE n 1.515 0.0135 1.515 0.0135 +RYS C16 N4 TRIPLE n 1.143 0.0104 1.143 0.0104 +RYS C4 N1 SINGLE n 1.464 0.0102 1.464 0.0102 +RYS C6 N1 SINGLE n 1.354 0.0100 1.354 0.0100 +RYS C7 C16 SINGLE n 1.434 0.0100 1.434 0.0100 +RYS C15 F2 SINGLE n 1.323 0.0200 1.323 0.0200 +RYS C7 C6 SINGLE y 1.421 0.0113 1.421 0.0113 +RYS N2 C6 DOUBLE y 1.339 0.0117 1.339 0.0117 +RYS C7 C8 DOUBLE y 1.405 0.0100 1.405 0.0100 +RYS N2 C10 SINGLE y 1.345 0.0131 1.345 0.0131 +RYS C8 C15 SINGLE n 1.497 0.0100 1.497 0.0100 +RYS C9 C8 SINGLE y 1.388 0.0144 1.388 0.0144 +RYS C15 F1 SINGLE n 1.323 0.0200 1.323 0.0200 +RYS C15 F3 SINGLE n 1.323 0.0200 1.323 0.0200 +RYS C9 C10 DOUBLE y 1.395 0.0151 1.395 0.0151 +RYS N3 C10 SINGLE n 1.358 0.0100 1.358 0.0100 +RYS C12 O2 SINGLE n 1.417 0.0100 1.417 0.0100 +RYS N3 C11 SINGLE n 1.465 0.0103 1.465 0.0103 +RYS N3 C14 SINGLE n 1.465 0.0103 1.465 0.0103 +RYS C11 C12 SINGLE n 1.527 0.0108 1.527 0.0108 +RYS C13 C12 SINGLE n 1.532 0.0100 1.532 0.0100 +RYS C13 C14 SINGLE n 1.527 0.0108 1.527 0.0108 +RYS C13 O1 SINGLE n 1.417 0.0100 1.417 0.0100 +RYS C4 H1 SINGLE n 1.092 0.0100 0.979 0.0143 +RYS C4 H2 SINGLE n 1.092 0.0100 0.979 0.0143 +RYS C9 H3 SINGLE n 1.085 0.0150 0.942 0.0153 +RYS C13 H4 SINGLE n 1.092 0.0100 0.988 0.0106 +RYS C1 H5 SINGLE n 1.092 0.0100 0.974 0.0132 +RYS C1 H6 SINGLE n 1.092 0.0100 0.974 0.0132 +RYS C1 H7 SINGLE n 1.092 0.0100 0.974 0.0132 +RYS C3 H8 SINGLE n 1.092 0.0100 0.983 0.0167 +RYS C3 H9 SINGLE n 1.092 0.0100 0.983 0.0167 +RYS C5 H10 SINGLE n 1.092 0.0100 0.982 0.0158 +RYS C5 H11 SINGLE n 1.092 0.0100 0.982 0.0158 +RYS C11 H12 SINGLE n 1.092 0.0100 0.976 0.0146 +RYS C11 H13 SINGLE n 1.092 0.0100 0.976 0.0146 +RYS C12 H14 SINGLE n 1.092 0.0100 0.988 0.0106 +RYS C14 H15 SINGLE n 1.092 0.0100 0.976 0.0146 +RYS C14 H16 SINGLE n 1.092 0.0100 0.976 0.0146 +RYS O1 H17 SINGLE n 0.972 0.0180 0.839 0.0200 +RYS O2 H18 SINGLE n 0.972 0.0180 0.839 0.0200 +RYS O3 H19 SINGLE n 0.972 0.0180 0.838 0.0200 loop_ _chem_comp_angle.comp_id @@ -130,92 +181,92 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RYS C10 N3 C11 123.481 1.98 -RYS C10 N3 C14 123.481 1.98 -RYS C11 N3 C14 113.037 1.50 -RYS C3 C4 N1 103.431 1.50 -RYS C3 C4 H1 111.145 1.50 -RYS C3 C4 H2 111.145 1.50 -RYS N1 C4 H1 111.072 1.50 -RYS N1 C4 H2 111.072 1.50 -RYS H1 C4 H2 109.052 1.50 -RYS C6 N2 C10 117.255 1.50 -RYS C16 C7 C6 119.894 2.59 -RYS C16 C7 C8 120.073 1.54 -RYS C6 C7 C8 120.032 1.50 -RYS N1 C6 C7 121.248 1.50 -RYS N1 C6 N2 117.794 1.50 -RYS C7 C6 N2 120.958 1.50 -RYS C8 C9 C10 119.664 1.50 -RYS C8 C9 H3 119.014 1.50 -RYS C10 C9 H3 121.323 1.50 -RYS C12 C13 C14 104.443 2.26 -RYS C12 C13 O1 112.851 3.00 -RYS C12 C13 H4 109.915 1.50 -RYS C14 C13 O1 109.741 2.71 -RYS C14 C13 H4 110.261 1.50 -RYS O1 C13 H4 110.027 1.50 -RYS C7 C8 C15 121.407 1.50 -RYS C7 C8 C9 118.547 1.50 -RYS C15 C8 C9 120.047 1.50 -RYS N4 C16 C7 177.968 1.50 -RYS C2 C1 H5 109.501 1.50 -RYS C2 C1 H6 109.501 1.50 -RYS C2 C1 H7 109.501 1.50 -RYS H5 C1 H6 109.473 1.50 -RYS H5 C1 H7 109.473 1.50 -RYS H6 C1 H7 109.473 1.50 -RYS O3 C2 C1 109.843 2.13 -RYS O3 C2 C5 111.535 1.50 -RYS O3 C2 C3 108.470 2.08 -RYS C1 C2 C5 113.745 2.48 -RYS C1 C2 C3 113.396 1.61 -RYS C5 C2 C3 104.443 2.26 -RYS C2 C3 C4 104.443 2.26 -RYS C2 C3 H8 110.448 1.50 -RYS C2 C3 H9 110.448 1.50 -RYS C4 C3 H8 110.805 1.50 -RYS C4 C3 H9 110.805 1.50 -RYS H8 C3 H9 108.877 1.50 -RYS C5 N1 C4 113.037 1.50 -RYS C5 N1 C6 123.481 1.98 -RYS C4 N1 C6 123.481 1.98 -RYS C2 C5 N1 102.354 1.84 -RYS C2 C5 H10 110.842 1.50 -RYS C2 C5 H11 110.842 1.50 -RYS N1 C5 H10 111.085 1.50 -RYS N1 C5 H11 111.085 1.50 -RYS H10 C5 H11 109.083 1.50 -RYS N2 C10 C9 123.544 1.50 -RYS N2 C10 N3 116.501 1.50 -RYS C9 C10 N3 119.955 1.50 -RYS N3 C11 C12 102.354 1.84 -RYS N3 C11 H12 111.085 1.50 -RYS N3 C11 H13 111.085 1.50 -RYS C12 C11 H12 110.826 1.50 -RYS C12 C11 H13 110.826 1.50 -RYS H12 C11 H13 109.083 1.50 -RYS O2 C12 C11 109.741 2.71 -RYS O2 C12 C13 112.851 3.00 -RYS O2 C12 H14 110.027 1.50 -RYS C11 C12 C13 104.443 2.26 -RYS C11 C12 H14 110.261 1.50 +RYS C10 N3 C11 123.820 3.00 +RYS C10 N3 C14 123.820 3.00 +RYS C11 N3 C14 112.360 1.50 +RYS C3 C4 N1 103.531 1.50 +RYS C3 C4 H1 111.122 1.50 +RYS C3 C4 H2 111.122 1.50 +RYS N1 C4 H1 110.921 1.50 +RYS N1 C4 H2 110.921 1.50 +RYS H1 C4 H2 108.858 1.50 +RYS C6 N2 C10 117.297 1.50 +RYS C16 C7 C6 120.717 1.50 +RYS C16 C7 C8 119.174 1.81 +RYS C6 C7 C8 120.109 2.35 +RYS N1 C6 C7 123.910 1.50 +RYS N1 C6 N2 115.351 1.50 +RYS C7 C6 N2 120.740 1.50 +RYS C8 C9 C10 119.813 1.50 +RYS C8 C9 H3 118.942 1.50 +RYS C10 C9 H3 121.245 1.50 +RYS C12 C13 C14 102.624 1.83 +RYS C12 C13 O1 112.851 3.00 +RYS C12 C13 H4 109.915 1.50 +RYS C14 C13 O1 109.741 3.00 +RYS C14 C13 H4 109.932 1.50 +RYS O1 C13 H4 110.032 1.50 +RYS C7 C8 C15 121.164 1.50 +RYS C7 C8 C9 118.260 1.50 +RYS C15 C8 C9 120.576 1.79 +RYS N4 C16 C7 180.000 3.00 +RYS C2 C1 H5 109.543 1.50 +RYS C2 C1 H6 109.543 1.50 +RYS C2 C1 H7 109.543 1.50 +RYS H5 C1 H6 109.433 1.50 +RYS H5 C1 H7 109.433 1.50 +RYS H6 C1 H7 109.433 1.50 +RYS O3 C2 C1 109.574 3.00 +RYS O3 C2 C5 108.558 3.00 +RYS O3 C2 C3 108.855 3.00 +RYS C1 C2 C5 111.248 1.50 +RYS C1 C2 C3 113.085 2.46 +RYS C5 C2 C3 104.595 3.00 +RYS C2 C3 C4 104.595 3.00 +RYS C2 C3 H8 110.514 1.50 +RYS C2 C3 H9 110.514 1.50 +RYS C4 C3 H8 110.780 1.50 +RYS C4 C3 H9 110.780 1.50 +RYS H8 C3 H9 108.849 1.50 +RYS C5 N1 C4 112.356 1.50 +RYS C5 N1 C6 123.815 3.00 +RYS C4 N1 C6 123.829 3.00 +RYS C2 C5 N1 102.532 3.00 +RYS C2 C5 H10 110.761 1.50 +RYS C2 C5 H11 110.761 1.50 +RYS N1 C5 H10 110.961 1.50 +RYS N1 C5 H11 110.961 1.50 +RYS H10 C5 H11 109.051 1.50 +RYS N2 C10 C9 123.782 1.50 +RYS N2 C10 N3 115.349 1.50 +RYS C9 C10 N3 120.869 1.50 +RYS N3 C11 C12 102.532 3.00 +RYS N3 C11 H12 110.961 1.50 +RYS N3 C11 H13 110.961 1.50 +RYS C12 C11 H12 110.742 1.50 +RYS C12 C11 H13 110.742 1.50 +RYS H12 C11 H13 109.058 1.50 +RYS O2 C12 C11 109.741 3.00 +RYS O2 C12 C13 112.851 3.00 +RYS O2 C12 H14 110.032 1.50 +RYS C11 C12 C13 102.624 1.83 +RYS C11 C12 H14 109.932 1.50 RYS C13 C12 H14 109.915 1.50 -RYS N3 C14 C13 102.354 1.84 -RYS N3 C14 H15 111.085 1.50 -RYS N3 C14 H16 111.085 1.50 -RYS C13 C14 H15 110.826 1.50 -RYS C13 C14 H16 110.826 1.50 -RYS H15 C14 H16 109.083 1.50 -RYS C13 O1 H17 109.442 1.50 -RYS C12 O2 H18 109.442 1.50 -RYS F2 C15 C8 112.758 1.50 -RYS F2 C15 F1 105.974 1.50 -RYS F2 C15 F3 105.974 1.50 -RYS C8 C15 F1 112.758 1.50 -RYS C8 C15 F3 112.758 1.50 -RYS F1 C15 F3 105.974 1.50 -RYS C2 O3 H19 110.317 3.00 +RYS N3 C14 C13 102.532 3.00 +RYS N3 C14 H15 110.961 1.50 +RYS N3 C14 H16 110.961 1.50 +RYS C13 C14 H15 110.742 1.50 +RYS C13 C14 H16 110.742 1.50 +RYS H15 C14 H16 109.058 1.50 +RYS C13 O1 H17 109.140 1.50 +RYS C12 O2 H18 109.140 1.50 +RYS F2 C15 C8 112.688 1.50 +RYS F2 C15 F1 105.767 3.00 +RYS F2 C15 F3 105.767 3.00 +RYS C8 C15 F1 112.688 1.50 +RYS C8 C15 F3 112.688 1.50 +RYS F1 C15 F3 105.767 3.00 +RYS C2 O3 H19 109.350 3.00 loop_ _chem_comp_tor.comp_id @@ -227,30 +278,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RYS sp2_sp2_7 N2 C10 N3 C11 0.000 5.0 2 -RYS sp2_sp3_4 C10 N3 C11 C12 180.000 10.0 6 -RYS sp2_sp3_28 C10 N3 C14 C13 180.000 10.0 6 -RYS sp3_sp3_40 O3 C2 C3 C4 180.000 10.0 3 -RYS sp3_sp3_49 O3 C2 C5 N1 -60.000 10.0 3 -RYS sp3_sp3_55 C1 C2 O3 H19 180.000 10.0 3 -RYS sp2_sp3_7 C4 N1 C5 C2 0.000 10.0 6 -RYS sp3_sp3_2 N3 C11 C12 O2 60.000 10.0 3 -RYS sp3_sp3_67 C11 C12 O2 H18 180.000 10.0 3 -RYS sp3_sp3_28 C2 C3 C4 N1 60.000 10.0 3 -RYS sp2_sp3_13 C5 N1 C4 C3 0.000 10.0 6 -RYS const_19 C9 C10 N2 C6 0.000 10.0 2 -RYS const_sp2_sp2_2 N1 C6 N2 C10 180.000 5.0 2 -RYS const_sp2_sp2_6 N1 C6 C7 C16 0.000 5.0 2 -RYS const_10 C16 C7 C8 C15 0.000 10.0 2 -RYS other_tor_1 N4 C16 C7 C6 90.000 10.0 1 -RYS sp2_sp2_1 C7 C6 N1 C5 180.000 5.0 2 -RYS const_15 N2 C10 C9 C8 0.000 10.0 2 -RYS const_13 C15 C8 C9 C10 180.000 10.0 2 -RYS sp3_sp3_14 O2 C12 C13 O1 60.000 10.0 3 -RYS sp3_sp3_22 O1 C13 C14 N3 180.000 10.0 3 -RYS sp3_sp3_70 C12 C13 O1 H17 180.000 10.0 3 -RYS sp2_sp3_19 C7 C8 C15 F2 150.000 10.0 6 -RYS sp3_sp3_58 H5 C1 C2 O3 180.000 10.0 3 +RYS sp2_sp2_1 N2 C10 N3 C11 0.000 5.0 2 +RYS sp2_sp3_1 C10 N3 C11 C12 180.000 20.0 6 +RYS sp2_sp3_2 C10 N3 C14 C13 180.000 20.0 6 +RYS sp3_sp3_1 O3 C2 C3 C4 180.000 10.0 3 +RYS sp3_sp3_2 O3 C2 C5 N1 -60.000 10.0 3 +RYS sp3_sp3_3 C1 C2 O3 H19 180.000 10.0 3 +RYS sp2_sp3_3 C4 N1 C5 C2 0.000 20.0 6 +RYS sp3_sp3_4 N3 C11 C12 O2 60.000 10.0 3 +RYS sp3_sp3_5 C11 C12 O2 H18 180.000 10.0 3 +RYS sp3_sp3_6 C2 C3 C4 N1 60.000 10.0 3 +RYS sp2_sp3_4 C5 N1 C4 C3 0.000 20.0 6 +RYS const_0 C9 C10 N2 C6 0.000 0.0 1 +RYS const_1 N1 C6 N2 C10 180.000 0.0 1 +RYS const_2 N1 C6 C7 C16 0.000 0.0 1 +RYS const_3 C16 C7 C8 C15 0.000 0.0 1 +RYS sp2_sp2_2 C7 C6 N1 C5 180.000 5.0 2 +RYS const_4 N2 C10 C9 C8 0.000 0.0 1 +RYS const_5 C15 C8 C9 C10 180.000 0.0 1 +RYS sp3_sp3_7 O2 C12 C13 O1 60.000 10.0 3 +RYS sp3_sp3_8 O1 C13 C14 N3 180.000 10.0 3 +RYS sp3_sp3_9 C12 C13 O1 H17 180.000 10.0 3 +RYS sp2_sp3_5 C7 C8 C15 F2 150.000 20.0 6 +RYS sp3_sp3_10 H5 C1 C2 O3 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -261,9 +311,9 @@ _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign RYS chir_1 C13 O1 C12 C14 positive -RYS chir_2 C2 O3 C5 C3 positive +RYS chir_2 C2 O3 C5 C3 positive RYS chir_3 C12 O2 C13 C11 negative -RYS chir_4 C15 F2 F1 F3 both +RYS chir_4 C15 F2 F1 F3 both loop_ _chem_comp_plane_atom.comp_id @@ -273,22 +323,44 @@ _chem_comp_plane_atom.dist_esd RYS plan-1 C10 0.020 RYS plan-1 C15 0.020 RYS plan-1 C16 0.020 -RYS plan-1 C6 0.020 -RYS plan-1 C7 0.020 -RYS plan-1 C8 0.020 -RYS plan-1 C9 0.020 -RYS plan-1 H3 0.020 -RYS plan-1 N1 0.020 -RYS plan-1 N2 0.020 -RYS plan-1 N3 0.020 +RYS plan-1 C6 0.020 +RYS plan-1 C7 0.020 +RYS plan-1 C8 0.020 +RYS plan-1 C9 0.020 +RYS plan-1 H3 0.020 +RYS plan-1 N1 0.020 +RYS plan-1 N2 0.020 +RYS plan-1 N3 0.020 RYS plan-2 C10 0.020 RYS plan-2 C11 0.020 RYS plan-2 C14 0.020 -RYS plan-2 N3 0.020 -RYS plan-3 C4 0.020 -RYS plan-3 C5 0.020 -RYS plan-3 C6 0.020 -RYS plan-3 N1 0.020 +RYS plan-2 N3 0.020 +RYS plan-3 C4 0.020 +RYS plan-3 C5 0.020 +RYS plan-3 C6 0.020 +RYS plan-3 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RYS ring-1 N3 NO +RYS ring-1 C13 NO +RYS ring-1 C11 NO +RYS ring-1 C12 NO +RYS ring-1 C14 NO +RYS ring-2 C4 NO +RYS ring-2 C2 NO +RYS ring-2 C3 NO +RYS ring-2 N1 NO +RYS ring-2 C5 NO +RYS ring-3 N2 YES +RYS ring-3 C7 YES +RYS ring-3 C6 YES +RYS ring-3 C9 YES +RYS ring-3 C8 YES +RYS ring-3 C10 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -296,19 +368,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -RYS InChI InChI 1.03 InChI=1S/C16H19F3N4O3/c1-15(26)2-3-22(8-15)14-9(5-20)10(16(17,18)19)4-13(21-14)23-6-11(24)12(25)7-23/h4,11-12,24-26H,2-3,6-8H2,1H3/t11-,12+,15-/m0/s1 -RYS InChIKey InChI 1.03 FAXXYODRCHXHTQ-ZOWXZIJZSA-N -RYS SMILES_CANONICAL CACTVS 3.385 C[C@]1(O)CCN(C1)c2nc(cc(c2C#N)C(F)(F)F)N3C[C@H](O)[C@H](O)C3 -RYS SMILES CACTVS 3.385 C[C]1(O)CCN(C1)c2nc(cc(c2C#N)C(F)(F)F)N3C[CH](O)[CH](O)C3 -RYS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@@]1(CCN(C1)c2c(c(cc(n2)N3C[C@H]([C@H](C3)O)O)C(F)(F)F)C#N)O -RYS SMILES "OpenEye OEToolkits" 2.0.7 CC1(CCN(C1)c2c(c(cc(n2)N3CC(C(C3)O)O)C(F)(F)F)C#N)O +RYS InChI InChI 1.03 "InChI=1S/C16H19F3N4O3/c1-15(26)2-3-22(8-15)14-9(5-20)10(16(17,18)19)4-13(21-14)23-6-11(24)12(25)7-23/h4,11-12,24-26H,2-3,6-8H2,1H3/t11-,12+,15-/m0/s1" +RYS InChIKey InChI 1.03 FAXXYODRCHXHTQ-ZOWXZIJZSA-N +RYS SMILES_CANONICAL CACTVS 3.385 "C[C@]1(O)CCN(C1)c2nc(cc(c2C#N)C(F)(F)F)N3C[C@H](O)[C@H](O)C3" +RYS SMILES CACTVS 3.385 "C[C]1(O)CCN(C1)c2nc(cc(c2C#N)C(F)(F)F)N3C[CH](O)[CH](O)C3" +RYS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@]1(CCN(C1)c2c(c(cc(n2)N3C[C@H]([C@H](C3)O)O)C(F)(F)F)C#N)O" +RYS SMILES "OpenEye OEToolkits" 2.0.7 "CC1(CCN(C1)c2c(c(cc(n2)N3CC(C(C3)O)O)C(F)(F)F)C#N)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RYS acedrg 243 "dictionary generator" -RYS acedrg_database 11 "data source" -RYS rdkit 2017.03.2 "Chemoinformatics tool" -RYS refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RYS acedrg 326 "dictionary generator" +RYS acedrg_database 12 "data source" +RYS rdkit 2023.03.3 "Chemoinformatics tool" +RYS servalcat 0.4.120 'optimization tool' diff --git a/r/RZA.cif b/r/RZA.cif index 20271bbe4..b07a9a35b 100644 --- a/r/RZA.cif +++ b/r/RZA.cif @@ -7,115 +7,163 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RZA RZA 6-[(3~{R},4~{S})-3,4-bis(oxidanyl)pyrrolidin-1-yl]-2-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile NON-POLYMER 42 25 . +RZA RZA "6-[(3~{R},4~{S})-3,4-bis(oxidanyl)pyrrolidin-1-yl]-2-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile" NON-POLYMER 42 25 . data_comp_RZA loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RZA N3 N NR5 0 -6.096 0.324 20.441 -RZA C4 C CH2 0 -2.723 -1.958 15.901 -RZA N2 N NRD6 0 -4.789 -0.485 18.702 -RZA C7 C CR6 0 -4.124 -2.776 20.212 -RZA C6 C CR6 0 -3.616 -2.599 18.905 -RZA C9 C CR6 0 -5.279 -0.658 19.960 -RZA C13 C CH2 0 -6.632 0.360 21.806 -RZA C8 C CR16 0 -4.966 -1.785 20.733 -RZA C1 C CH3 0 -3.157 1.344 16.494 -RZA C2 C CH1 0 -3.770 0.039 16.002 -RZA C3 C CH1 0 -2.969 -0.770 14.901 -RZA N1 N N 0 -3.516 -1.144 16.828 -RZA C5 C CR6 0 -3.978 -1.414 18.165 -RZA C10 C CH2 0 -6.532 1.472 19.641 -RZA C11 C CH1 0 -7.633 2.105 20.486 -RZA C12 C CH1 0 -7.245 1.751 21.920 -RZA O1 O OH1 0 -8.349 1.715 22.806 -RZA O2 O OH1 0 -8.888 1.581 20.096 -RZA C14 C CT 0 -3.785 -3.999 21.052 -RZA F1 F F 0 -4.355 -4.001 22.255 -RZA F2 F F 0 -4.165 -5.139 20.483 -RZA F3 F F 0 -2.481 -4.121 21.284 -RZA C15 C CSP 0 -2.744 -3.596 18.332 -RZA N4 N NSP 0 -2.029 -4.371 17.876 -RZA O3 O OH1 0 -3.711 -1.105 13.751 -RZA H1 H H 0 -3.152 -2.804 15.655 -RZA H2 H H 0 -1.792 -2.077 16.179 -RZA H3 H H 0 -7.313 -0.333 21.935 -RZA H4 H H 0 -5.922 0.240 22.470 -RZA H5 H H 0 -5.312 -1.890 21.601 -RZA H6 H H 0 -2.664 1.183 17.317 -RZA H7 H H 0 -3.864 1.992 16.661 -RZA H8 H H 0 -2.551 1.694 15.818 -RZA H9 H H 0 -4.735 0.153 15.786 -RZA H10 H H 0 -2.108 -0.312 14.626 -RZA H11 H H 0 -6.884 1.187 18.771 -RZA H12 H H 0 -5.796 2.103 19.498 -RZA H13 H H 0 -7.628 3.078 20.372 -RZA H14 H H 0 -6.576 2.388 22.249 -RZA H15 H H 0 -8.073 1.574 23.596 -RZA H16 H H 0 -9.508 2.016 20.481 -RZA H17 H H 0 -4.440 -1.491 14.008 +RZA N3 N1 N NH0 0 -6.095 0.277 20.476 +RZA C4 C1 C CH2 0 -2.775 -1.861 15.829 +RZA N2 N2 N N20 0 -4.792 -0.538 18.756 +RZA C7 C2 C CR6 0 -4.093 -2.819 20.235 +RZA C6 C3 C CR6 0 -3.604 -2.622 18.928 +RZA C9 C4 C CR6 0 -5.268 -0.715 20.005 +RZA C13 C5 C CH2 0 -6.721 0.342 21.805 +RZA C8 C6 C CR16 0 -4.936 -1.847 20.767 +RZA C1 C7 C CH3 0 -3.138 1.372 16.526 +RZA C2 C8 C CH1 0 -3.757 0.088 16.025 +RZA C3 C9 C CH1 0 -3.007 -0.660 14.876 +RZA N1 N3 N NH0 0 -3.549 -1.133 16.857 +RZA C5 C10 C CR6 0 -3.981 -1.450 18.194 +RZA C10 C11 C CH2 0 -6.473 1.456 19.684 +RZA C11 C12 C CH1 0 -7.596 2.135 20.469 +RZA C12 C13 C CH1 0 -7.281 1.760 21.923 +RZA O1 O1 O OH1 0 -8.433 1.782 22.751 +RZA O2 O2 O OH1 0 -8.849 1.670 19.991 +RZA C14 C14 C CT 0 -3.722 -4.038 21.035 +RZA F1 F1 F F 0 -4.259 -4.081 22.245 +RZA F2 F2 F F 0 -4.118 -5.170 20.475 +RZA F3 F3 F F 0 -2.423 -4.135 21.265 +RZA C15 C15 C CSP 0 -2.735 -3.620 18.372 +RZA N4 N4 N NSP 0 -2.045 -4.432 17.958 +RZA O3 O3 O OH1 0 -3.797 -0.972 13.749 +RZA H1 H1 H H 0 -1.841 -2.005 16.065 +RZA H2 H2 H H 0 -3.194 -2.688 15.531 +RZA H3 H3 H H 0 -6.065 0.179 22.509 +RZA H4 H4 H H 0 -7.437 -0.317 21.883 +RZA H5 H5 H H 0 -5.267 -1.966 21.638 +RZA H6 H6 H H 0 -3.696 1.748 17.224 +RZA H7 H7 H H 0 -3.067 2.004 15.793 +RZA H8 H8 H H 0 -2.254 1.188 16.882 +RZA H9 H9 H H 0 -4.708 0.225 15.808 +RZA H10 H10 H H 0 -2.147 -0.231 14.598 +RZA H11 H11 H H 0 -5.714 2.061 19.580 +RZA H12 H12 H H 0 -6.790 1.195 18.798 +RZA H13 H13 H H 0 -7.537 3.115 20.357 +RZA H14 H14 H H 0 -6.592 2.366 22.288 +RZA H15 H15 H H 0 -8.201 1.714 23.557 +RZA H16 H16 H H 0 -9.467 2.123 20.338 +RZA H17 H17 H H 0 -3.765 -0.261 13.288 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RZA N3 N[5](C[6a]C[6a]N[6a])(C[5]C[5]HH)2{2|C<3>,2|O<2>,3|H<1>} +RZA C4 C[4](N[4]C[6a]C[4])(C[4]C[4]HO)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<2>} +RZA N2 N[6a](C[6a]C[6a]N[4])(C[6a]C[6a]N[5]){1|C<2>,1|C<3>,1|H<1>,4|C<4>} +RZA C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CF3){1|N<2>,2|N<3>} +RZA C6 C[6a](C[6a]N[6a]N[4])(C[6a]C[6a]C)(CN){1|C<3>,1|H<1>,2|C<4>} +RZA C9 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(N[5]C[5]2){1|C<3>,1|N<3>,3|C<4>,4|H<1>} +RZA C13 C[5](N[5]C[6a]C[5])(C[5]C[5]HO)(H)2{1|C<3>,1|N<2>,1|O<2>,3|H<1>} +RZA C8 C[6a](C[6a]N[6a]N[5])(C[6a]C[6a]C)(H){1|C<2>,1|C<3>,2|C<4>} +RZA C1 C(C[4]C[4]N[4]H)(H)3 +RZA C2 C[4](N[4]C[6a]C[4])(C[4]C[4]HO)(CH3)(H){1|C<3>,1|N<2>,2|H<1>} +RZA C3 C[4](C[4]N[4]CH)(C[4]N[4]HH)(OH)(H){1|C<3>} +RZA N1 N[4](C[6a]C[6a]N[6a])(C[4]C[4]CH)(C[4]C[4]HH){1|C<2>,1|H<1>,1|O<2>,2|C<3>} +RZA C5 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(N[4]C[4]2){1|C<3>,1|N<3>,3|C<4>,3|H<1>} +RZA C10 C[5](N[5]C[6a]C[5])(C[5]C[5]HO)(H)2{1|C<3>,1|N<2>,1|O<2>,3|H<1>} +RZA C11 C[5](C[5]C[5]HO)(C[5]N[5]HH)(OH)(H){1|C<3>,2|H<1>} +RZA C12 C[5](C[5]C[5]HO)(C[5]N[5]HH)(OH)(H){1|C<3>,2|H<1>} +RZA O1 O(C[5]C[5]2H)(H) +RZA O2 O(C[5]C[5]2H)(H) +RZA C14 C(C[6a]C[6a]2)(F)3 +RZA F1 F(CC[6a]FF) +RZA F2 F(CC[6a]FF) +RZA F3 F(CC[6a]FF) +RZA C15 C(C[6a]C[6a]2)(N) +RZA N4 N(CC[6a]) +RZA O3 O(C[4]C[4]2H)(H) +RZA H1 H(C[4]C[4]N[4]H) +RZA H2 H(C[4]C[4]N[4]H) +RZA H3 H(C[5]C[5]N[5]H) +RZA H4 H(C[5]C[5]N[5]H) +RZA H5 H(C[6a]C[6a]2) +RZA H6 H(CC[4]HH) +RZA H7 H(CC[4]HH) +RZA H8 H(CC[4]HH) +RZA H9 H(C[4]C[4]N[4]C) +RZA H10 H(C[4]C[4]2O) +RZA H11 H(C[5]C[5]N[5]H) +RZA H12 H(C[5]C[5]N[5]H) +RZA H13 H(C[5]C[5]2O) +RZA H14 H(C[5]C[5]2O) +RZA H15 H(OC[5]) +RZA H16 H(OC[5]) +RZA H17 H(OC[4]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RZA C3 O3 SINGLE n 1.409 0.0100 1.409 0.0100 -RZA C4 C3 SINGLE n 1.552 0.0175 1.552 0.0175 -RZA C2 C3 SINGLE n 1.555 0.0200 1.555 0.0200 -RZA C4 N1 SINGLE n 1.480 0.0155 1.480 0.0155 -RZA C1 C2 SINGLE n 1.523 0.0126 1.523 0.0126 -RZA C2 N1 SINGLE n 1.480 0.0155 1.480 0.0155 -RZA N1 C5 SINGLE n 1.419 0.0163 1.419 0.0163 -RZA C15 N4 TRIPLE n 1.149 0.0200 1.149 0.0200 -RZA N2 C5 DOUBLE y 1.339 0.0118 1.339 0.0118 -RZA C6 C5 SINGLE y 1.433 0.0100 1.433 0.0100 -RZA C6 C15 SINGLE n 1.440 0.0102 1.440 0.0102 -RZA N2 C9 SINGLE y 1.351 0.0159 1.351 0.0159 -RZA C7 C6 DOUBLE y 1.403 0.0100 1.403 0.0100 -RZA C10 C11 SINGLE n 1.525 0.0138 1.525 0.0138 -RZA N3 C10 SINGLE n 1.462 0.0100 1.462 0.0100 -RZA N3 C9 SINGLE n 1.356 0.0100 1.356 0.0100 -RZA C9 C8 DOUBLE y 1.393 0.0127 1.393 0.0127 -RZA C11 O2 SINGLE n 1.415 0.0100 1.415 0.0100 -RZA C7 C8 SINGLE y 1.393 0.0100 1.393 0.0100 -RZA C7 C14 SINGLE n 1.510 0.0121 1.510 0.0121 -RZA C11 C12 SINGLE n 1.529 0.0127 1.529 0.0127 -RZA N3 C13 SINGLE n 1.462 0.0100 1.462 0.0100 -RZA C14 F2 SINGLE n 1.329 0.0183 1.329 0.0183 -RZA C14 F3 SINGLE n 1.329 0.0183 1.329 0.0183 -RZA C14 F1 SINGLE n 1.329 0.0183 1.329 0.0183 -RZA C13 C12 SINGLE n 1.525 0.0138 1.525 0.0138 -RZA C12 O1 SINGLE n 1.415 0.0100 1.415 0.0100 -RZA C4 H1 SINGLE n 1.089 0.0100 0.979 0.0100 -RZA C4 H2 SINGLE n 1.089 0.0100 0.979 0.0100 -RZA C13 H3 SINGLE n 1.089 0.0100 0.980 0.0135 -RZA C13 H4 SINGLE n 1.089 0.0100 0.980 0.0135 -RZA C8 H5 SINGLE n 1.082 0.0130 0.943 0.0168 -RZA C1 H6 SINGLE n 1.089 0.0100 0.973 0.0100 -RZA C1 H7 SINGLE n 1.089 0.0100 0.973 0.0100 -RZA C1 H8 SINGLE n 1.089 0.0100 0.973 0.0100 -RZA C2 H9 SINGLE n 1.089 0.0100 0.996 0.0100 -RZA C3 H10 SINGLE n 1.089 0.0100 1.013 0.0200 -RZA C10 H11 SINGLE n 1.089 0.0100 0.980 0.0135 -RZA C10 H12 SINGLE n 1.089 0.0100 0.980 0.0135 -RZA C11 H13 SINGLE n 1.089 0.0100 0.980 0.0100 -RZA C12 H14 SINGLE n 1.089 0.0100 0.980 0.0100 -RZA O1 H15 SINGLE n 0.970 0.0120 0.849 0.0200 -RZA O2 H16 SINGLE n 0.970 0.0120 0.849 0.0200 -RZA O3 H17 SINGLE n 0.970 0.0120 0.864 0.0200 +RZA C3 O3 SINGLE n 1.409 0.0187 1.409 0.0187 +RZA C4 C3 SINGLE n 1.553 0.0194 1.553 0.0194 +RZA C2 C3 SINGLE n 1.555 0.0200 1.555 0.0200 +RZA C4 N1 SINGLE n 1.473 0.0100 1.473 0.0100 +RZA C1 C2 SINGLE n 1.506 0.0100 1.506 0.0100 +RZA C2 N1 SINGLE n 1.479 0.0139 1.479 0.0139 +RZA N1 C5 SINGLE n 1.416 0.0149 1.416 0.0149 +RZA C15 N4 TRIPLE n 1.143 0.0104 1.143 0.0104 +RZA N2 C5 DOUBLE y 1.339 0.0117 1.339 0.0117 +RZA C6 C5 SINGLE y 1.425 0.0100 1.425 0.0100 +RZA C6 C15 SINGLE n 1.434 0.0100 1.434 0.0100 +RZA N2 C9 SINGLE y 1.345 0.0131 1.345 0.0131 +RZA C7 C6 DOUBLE y 1.405 0.0100 1.405 0.0100 +RZA C10 C11 SINGLE n 1.527 0.0108 1.527 0.0108 +RZA N3 C10 SINGLE n 1.465 0.0103 1.465 0.0103 +RZA N3 C9 SINGLE n 1.358 0.0100 1.358 0.0100 +RZA C9 C8 DOUBLE y 1.395 0.0151 1.395 0.0151 +RZA C11 O2 SINGLE n 1.417 0.0100 1.417 0.0100 +RZA C7 C8 SINGLE y 1.388 0.0144 1.388 0.0144 +RZA C7 C14 SINGLE n 1.497 0.0100 1.497 0.0100 +RZA C11 C12 SINGLE n 1.532 0.0100 1.532 0.0100 +RZA N3 C13 SINGLE n 1.465 0.0103 1.465 0.0103 +RZA C14 F2 SINGLE n 1.323 0.0200 1.323 0.0200 +RZA C14 F3 SINGLE n 1.323 0.0200 1.323 0.0200 +RZA C14 F1 SINGLE n 1.323 0.0200 1.323 0.0200 +RZA C13 C12 SINGLE n 1.527 0.0108 1.527 0.0108 +RZA C12 O1 SINGLE n 1.417 0.0100 1.417 0.0100 +RZA C4 H1 SINGLE n 1.092 0.0100 0.974 0.0114 +RZA C4 H2 SINGLE n 1.092 0.0100 0.974 0.0114 +RZA C13 H3 SINGLE n 1.092 0.0100 0.976 0.0146 +RZA C13 H4 SINGLE n 1.092 0.0100 0.976 0.0146 +RZA C8 H5 SINGLE n 1.085 0.0150 0.942 0.0153 +RZA C1 H6 SINGLE n 1.092 0.0100 0.970 0.0115 +RZA C1 H7 SINGLE n 1.092 0.0100 0.970 0.0115 +RZA C1 H8 SINGLE n 1.092 0.0100 0.970 0.0115 +RZA C2 H9 SINGLE n 1.092 0.0100 0.986 0.0200 +RZA C3 H10 SINGLE n 1.092 0.0100 0.998 0.0200 +RZA C10 H11 SINGLE n 1.092 0.0100 0.976 0.0146 +RZA C10 H12 SINGLE n 1.092 0.0100 0.976 0.0146 +RZA C11 H13 SINGLE n 1.092 0.0100 0.988 0.0106 +RZA C12 H14 SINGLE n 1.092 0.0100 0.988 0.0106 +RZA O1 H15 SINGLE n 0.972 0.0180 0.839 0.0200 +RZA O2 H16 SINGLE n 0.972 0.0180 0.839 0.0200 +RZA O3 H17 SINGLE n 0.972 0.0180 0.846 0.0200 loop_ _chem_comp_angle.comp_id @@ -124,86 +172,86 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RZA C10 N3 C9 123.481 1.98 -RZA C10 N3 C13 113.037 1.50 -RZA C9 N3 C13 123.481 1.98 -RZA C3 C4 N1 86.437 1.50 -RZA C3 C4 H1 112.606 2.54 -RZA C3 C4 H2 112.606 2.54 -RZA N1 C4 H1 112.115 1.72 -RZA N1 C4 H2 112.115 1.72 -RZA H1 C4 H2 110.951 1.50 -RZA C5 N2 C9 118.623 1.50 -RZA C6 C7 C8 118.273 1.50 -RZA C6 C7 C14 121.543 1.50 -RZA C8 C7 C14 120.183 1.50 -RZA C5 C6 C15 120.031 2.59 -RZA C5 C6 C7 119.759 1.50 -RZA C15 C6 C7 120.210 1.54 -RZA N2 C9 N3 116.637 1.50 -RZA N2 C9 C8 123.270 1.50 -RZA N3 C9 C8 120.092 1.50 -RZA N3 C13 C12 102.354 1.84 -RZA N3 C13 H3 111.085 1.50 -RZA N3 C13 H4 111.085 1.50 -RZA C12 C13 H3 110.826 1.50 -RZA C12 C13 H4 110.826 1.50 -RZA H3 C13 H4 109.083 1.50 -RZA C9 C8 C7 119.390 1.50 -RZA C9 C8 H5 121.459 1.50 -RZA C7 C8 H5 119.151 1.50 -RZA C2 C1 H6 109.472 1.50 -RZA C2 C1 H7 109.472 1.50 -RZA C2 C1 H8 109.472 1.50 -RZA H6 C1 H7 109.422 1.50 -RZA H6 C1 H8 109.422 1.50 -RZA H7 C1 H8 109.422 1.50 -RZA C3 C2 C1 116.215 3.00 -RZA C3 C2 N1 86.437 1.50 -RZA C3 C2 H9 112.606 2.54 -RZA C1 C2 N1 114.814 2.23 -RZA C1 C2 H9 110.295 2.23 -RZA N1 C2 H9 112.115 1.72 -RZA O3 C3 C4 114.801 3.00 -RZA O3 C3 C2 114.801 3.00 -RZA O3 C3 H10 109.676 3.00 -RZA C4 C3 C2 89.015 2.00 -RZA C4 C3 H10 112.606 2.54 -RZA C2 C3 H10 112.606 2.54 -RZA C4 N1 C2 112.388 3.00 -RZA C4 N1 C5 123.806 1.50 -RZA C2 N1 C5 123.806 1.50 -RZA N1 C5 N2 119.601 3.00 -RZA N1 C5 C6 119.715 1.50 -RZA N2 C5 C6 120.685 1.50 -RZA C11 C10 N3 102.354 1.84 -RZA C11 C10 H11 110.826 1.50 -RZA C11 C10 H12 110.826 1.50 -RZA N3 C10 H11 111.085 1.50 -RZA N3 C10 H12 111.085 1.50 -RZA H11 C10 H12 109.083 1.50 -RZA C10 C11 O2 109.741 2.71 -RZA C10 C11 C12 104.443 2.26 -RZA C10 C11 H13 110.261 1.50 -RZA O2 C11 C12 112.851 3.00 -RZA O2 C11 H13 110.027 1.50 +RZA C10 N3 C9 123.820 3.00 +RZA C10 N3 C13 112.360 1.50 +RZA C9 N3 C13 123.820 3.00 +RZA C3 C4 N1 86.866 1.50 +RZA C3 C4 H1 113.988 1.50 +RZA C3 C4 H2 113.988 1.50 +RZA N1 C4 H1 113.969 1.50 +RZA N1 C4 H2 113.969 1.50 +RZA H1 C4 H2 111.127 1.50 +RZA C5 N2 C9 118.680 1.50 +RZA C6 C7 C8 117.946 1.50 +RZA C6 C7 C14 121.321 1.50 +RZA C8 C7 C14 120.733 1.79 +RZA C5 C6 C15 120.213 3.00 +RZA C5 C6 C7 119.796 2.35 +RZA C15 C6 C7 119.991 1.81 +RZA N2 C9 N3 115.506 1.50 +RZA N2 C9 C8 123.468 1.50 +RZA N3 C9 C8 121.026 1.50 +RZA N3 C13 C12 102.532 3.00 +RZA N3 C13 H3 110.961 1.50 +RZA N3 C13 H4 110.961 1.50 +RZA C12 C13 H3 110.742 1.50 +RZA C12 C13 H4 110.742 1.50 +RZA H3 C13 H4 109.058 1.50 +RZA C9 C8 C7 119.500 1.50 +RZA C9 C8 H5 121.401 1.50 +RZA C7 C8 H5 119.099 1.50 +RZA C2 C1 H6 109.476 1.50 +RZA C2 C1 H7 109.476 1.50 +RZA C2 C1 H8 109.476 1.50 +RZA H6 C1 H7 109.508 1.50 +RZA H6 C1 H8 109.508 1.50 +RZA H7 C1 H8 109.508 1.50 +RZA C3 C2 C1 116.068 3.00 +RZA C3 C2 N1 86.866 1.50 +RZA C3 C2 H9 112.497 3.00 +RZA C1 C2 N1 114.180 3.00 +RZA C1 C2 H9 110.792 1.50 +RZA N1 C2 H9 112.701 3.00 +RZA O3 C3 C4 114.361 3.00 +RZA O3 C3 C2 114.361 3.00 +RZA O3 C3 H10 110.858 2.58 +RZA C4 C3 C2 88.960 3.00 +RZA C4 C3 H10 112.497 3.00 +RZA C2 C3 H10 112.497 3.00 +RZA C4 N1 C2 95.655 1.51 +RZA C4 N1 C5 132.172 3.00 +RZA C2 N1 C5 132.172 3.00 +RZA N1 C5 N2 117.527 3.00 +RZA N1 C5 C6 121.863 2.01 +RZA N2 C5 C6 120.609 2.44 +RZA C11 C10 N3 102.532 3.00 +RZA C11 C10 H11 110.742 1.50 +RZA C11 C10 H12 110.742 1.50 +RZA N3 C10 H11 110.961 1.50 +RZA N3 C10 H12 110.961 1.50 +RZA H11 C10 H12 109.058 1.50 +RZA C10 C11 O2 109.741 3.00 +RZA C10 C11 C12 102.624 1.83 +RZA C10 C11 H13 109.932 1.50 +RZA O2 C11 C12 112.851 3.00 +RZA O2 C11 H13 110.032 1.50 RZA C12 C11 H13 109.915 1.50 -RZA C11 C12 C13 104.443 2.26 -RZA C11 C12 O1 112.851 3.00 +RZA C11 C12 C13 102.624 1.83 +RZA C11 C12 O1 112.851 3.00 RZA C11 C12 H14 109.915 1.50 -RZA C13 C12 O1 109.741 2.71 -RZA C13 C12 H14 110.261 1.50 -RZA O1 C12 H14 110.027 1.50 -RZA C12 O1 H15 109.442 1.50 -RZA C11 O2 H16 109.442 1.50 -RZA C7 C14 F2 112.758 1.50 -RZA C7 C14 F3 112.758 1.50 -RZA C7 C14 F1 112.758 1.50 -RZA F2 C14 F3 105.974 1.50 -RZA F2 C14 F1 105.974 1.50 -RZA F3 C14 F1 105.974 1.50 -RZA N4 C15 C6 177.968 1.50 -RZA C3 O3 H17 107.915 3.00 +RZA C13 C12 O1 109.741 3.00 +RZA C13 C12 H14 109.932 1.50 +RZA O1 C12 H14 110.032 1.50 +RZA C12 O1 H15 109.140 1.50 +RZA C11 O2 H16 109.140 1.50 +RZA C7 C14 F2 112.688 1.50 +RZA C7 C14 F3 112.688 1.50 +RZA C7 C14 F1 112.688 1.50 +RZA F2 C14 F3 105.767 3.00 +RZA F2 C14 F1 105.767 3.00 +RZA F3 C14 F1 105.767 3.00 +RZA N4 C15 C6 180.000 3.00 +RZA C3 O3 H17 101.996 3.00 loop_ _chem_comp_tor.comp_id @@ -215,29 +263,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RZA sp2_sp3_4 C9 N3 C10 C11 180.000 10.0 6 -RZA sp2_sp2_7 N2 C9 N3 C10 0.000 5.0 2 -RZA sp2_sp3_25 C10 N3 C13 C12 0.000 10.0 6 -RZA sp3_sp3_46 C4 C3 O3 H17 180.000 10.0 3 -RZA sp2_sp2_3 N2 C5 N1 C4 0.000 5.0 2 -RZA sp3_sp3_2 N3 C10 C11 O2 60.000 10.0 3 -RZA sp3_sp3_14 O2 C11 C12 O1 60.000 10.0 3 -RZA sp3_sp3_58 C10 C11 O2 H16 180.000 10.0 3 -RZA sp3_sp3_61 C11 C12 O1 H15 180.000 10.0 3 -RZA sp3_sp3_31 O3 C3 C4 N1 -60.000 10.0 3 -RZA sp2_sp3_13 C2 N1 C4 C3 0.000 10.0 6 -RZA const_sp2_sp2_2 N1 C5 N2 C9 180.000 5.0 2 -RZA const_20 N3 C9 N2 C5 180.000 10.0 2 -RZA sp2_sp3_19 C6 C7 C14 F2 150.000 10.0 6 -RZA const_10 C15 C6 C7 C14 0.000 10.0 2 -RZA const_13 C14 C7 C8 C9 180.000 10.0 2 -RZA const_sp2_sp2_6 N1 C5 C6 C15 0.000 5.0 2 -RZA other_tor_1 N4 C15 C6 C5 90.000 10.0 1 -RZA const_15 C7 C8 C9 N2 0.000 10.0 2 -RZA sp3_sp3_22 O1 C12 C13 N3 180.000 10.0 3 -RZA sp3_sp3_49 H6 C1 C2 C3 180.000 10.0 3 -RZA sp3_sp3_41 C1 C2 C3 O3 -60.000 10.0 3 -RZA sp2_sp3_8 C4 N1 C2 C1 120.000 10.0 6 +RZA sp2_sp3_1 C9 N3 C10 C11 180.000 20.0 6 +RZA sp2_sp2_1 N2 C9 N3 C10 0.000 5.0 2 +RZA sp2_sp3_2 C10 N3 C13 C12 0.000 20.0 6 +RZA sp3_sp3_1 C4 C3 O3 H17 180.000 10.0 3 +RZA sp2_sp2_2 N2 C5 N1 C4 0.000 5.0 2 +RZA sp3_sp3_2 N3 C10 C11 O2 60.000 10.0 3 +RZA sp3_sp3_3 O2 C11 C12 O1 60.000 10.0 3 +RZA sp3_sp3_4 C10 C11 O2 H16 180.000 10.0 3 +RZA sp3_sp3_5 C11 C12 O1 H15 180.000 10.0 3 +RZA sp3_sp3_6 O3 C3 C4 N1 -60.000 10.0 3 +RZA sp2_sp3_3 C2 N1 C4 C3 0.000 20.0 6 +RZA const_0 N1 C5 N2 C9 180.000 0.0 1 +RZA const_1 N3 C9 N2 C5 180.000 0.0 1 +RZA sp2_sp3_4 C6 C7 C14 F2 150.000 20.0 6 +RZA const_2 C15 C6 C7 C14 0.000 0.0 1 +RZA const_3 C14 C7 C8 C9 180.000 0.0 1 +RZA const_4 N1 C5 C6 C15 0.000 0.0 1 +RZA const_5 C7 C8 C9 N2 0.000 0.0 1 +RZA sp3_sp3_7 O1 C12 C13 N3 180.000 10.0 3 +RZA sp3_sp3_8 H6 C1 C2 C3 180.000 10.0 3 +RZA sp3_sp3_9 C1 C2 C3 O3 -60.000 10.0 3 +RZA sp2_sp3_5 C4 N1 C2 C1 120.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -247,11 +294,11 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -RZA chir_1 C2 N1 C3 C1 positive -RZA chir_2 C3 O3 C2 C4 negative +RZA chir_1 C2 N1 C3 C1 positive +RZA chir_2 C3 O3 C2 C4 negative RZA chir_3 C11 O2 C12 C10 negative RZA chir_4 C12 O1 C11 C13 positive -RZA chir_5 C14 F2 F3 F1 both +RZA chir_5 C14 F2 F3 F1 both loop_ _chem_comp_plane_atom.comp_id @@ -260,23 +307,44 @@ _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd RZA plan-1 C14 0.020 RZA plan-1 C15 0.020 -RZA plan-1 C5 0.020 -RZA plan-1 C6 0.020 -RZA plan-1 C7 0.020 -RZA plan-1 C8 0.020 -RZA plan-1 C9 0.020 -RZA plan-1 H5 0.020 -RZA plan-1 N1 0.020 -RZA plan-1 N2 0.020 -RZA plan-1 N3 0.020 +RZA plan-1 C5 0.020 +RZA plan-1 C6 0.020 +RZA plan-1 C7 0.020 +RZA plan-1 C8 0.020 +RZA plan-1 C9 0.020 +RZA plan-1 H5 0.020 +RZA plan-1 N1 0.020 +RZA plan-1 N2 0.020 +RZA plan-1 N3 0.020 RZA plan-2 C10 0.020 RZA plan-2 C13 0.020 -RZA plan-2 C9 0.020 -RZA plan-2 N3 0.020 -RZA plan-3 C2 0.020 -RZA plan-3 C4 0.020 -RZA plan-3 C5 0.020 -RZA plan-3 N1 0.020 +RZA plan-2 C9 0.020 +RZA plan-2 N3 0.020 +RZA plan-3 C2 0.020 +RZA plan-3 C4 0.020 +RZA plan-3 C5 0.020 +RZA plan-3 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RZA ring-1 N3 NO +RZA ring-1 C13 NO +RZA ring-1 C10 NO +RZA ring-1 C11 NO +RZA ring-1 C12 NO +RZA ring-2 C4 NO +RZA ring-2 C2 NO +RZA ring-2 C3 NO +RZA ring-2 N1 NO +RZA ring-3 N2 YES +RZA ring-3 C7 YES +RZA ring-3 C6 YES +RZA ring-3 C9 YES +RZA ring-3 C8 YES +RZA ring-3 C5 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -284,19 +352,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -RZA InChI InChI 1.03 InChI=1S/C15H17F3N4O3/c1-7-10(23)6-22(7)14-8(3-19)9(15(16,17)18)2-13(20-14)21-4-11(24)12(25)5-21/h2,7,10-12,23-25H,4-6H2,1H3/t7-,10+,11-,12+/m0/s1 -RZA InChIKey InChI 1.03 HARCSJOAFSSBOB-FPQWWODTSA-N -RZA SMILES_CANONICAL CACTVS 3.385 C[C@H]1[C@H](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N3C[C@H](O)[C@H](O)C3 -RZA SMILES CACTVS 3.385 C[CH]1[CH](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N3C[CH](O)[CH](O)C3 -RZA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@H]1[C@@H](CN1c2c(c(cc(n2)N3C[C@H]([C@H](C3)O)O)C(F)(F)F)C#N)O -RZA SMILES "OpenEye OEToolkits" 2.0.7 CC1C(CN1c2c(c(cc(n2)N3CC(C(C3)O)O)C(F)(F)F)C#N)O +RZA InChI InChI 1.03 "InChI=1S/C15H17F3N4O3/c1-7-10(23)6-22(7)14-8(3-19)9(15(16,17)18)2-13(20-14)21-4-11(24)12(25)5-21/h2,7,10-12,23-25H,4-6H2,1H3/t7-,10+,11-,12+/m0/s1" +RZA InChIKey InChI 1.03 HARCSJOAFSSBOB-FPQWWODTSA-N +RZA SMILES_CANONICAL CACTVS 3.385 "C[C@H]1[C@H](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N3C[C@H](O)[C@H](O)C3" +RZA SMILES CACTVS 3.385 "C[CH]1[CH](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N3C[CH](O)[CH](O)C3" +RZA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1[C@@H](CN1c2c(c(cc(n2)N3C[C@H]([C@H](C3)O)O)C(F)(F)F)C#N)O" +RZA SMILES "OpenEye OEToolkits" 2.0.7 "CC1C(CN1c2c(c(cc(n2)N3CC(C(C3)O)O)C(F)(F)F)C#N)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RZA acedrg 243 "dictionary generator" -RZA acedrg_database 11 "data source" -RZA rdkit 2017.03.2 "Chemoinformatics tool" -RZA refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RZA acedrg 326 "dictionary generator" +RZA acedrg_database 12 "data source" +RZA rdkit 2023.03.3 "Chemoinformatics tool" +RZA servalcat 0.4.120 'optimization tool' diff --git a/r/RZS.cif b/r/RZS.cif index 2354333dd..9c30356fd 100644 --- a/r/RZS.cif +++ b/r/RZS.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,69 +7,96 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RZS RZS 6-(ethylamino)pyridine-3-carbonitrile NON-POLYMER 20 11 . -# +RZS RZS "6-(ethylamino)pyridine-3-carbonitrile" NON-POLYMER 20 11 . + data_comp_RZS -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RZS C10 C CR16 0 12.304 0.397 22.965 -RZS C01 C CH3 0 8.802 0.018 27.734 -RZS C02 C CH2 0 9.316 -0.687 26.506 -RZS C04 C CR6 0 11.069 -0.359 24.770 -RZS C05 C CR16 0 10.991 -1.661 24.223 -RZS C06 C CR16 0 11.600 -1.896 23.003 -RZS C07 C CR6 0 12.276 -0.857 22.345 -RZS C08 C CSP 0 12.931 -1.035 21.075 -RZS N03 N NH1 0 10.503 -0.047 25.965 -RZS N09 N NSP 0 13.493 -1.171 20.080 -RZS N11 N NRD6 0 11.723 0.651 24.142 -RZS H1 H H 0 12.753 1.099 22.533 -RZS H2 H H 0 8.139 -0.539 28.174 -RZS H3 H H 0 8.394 0.862 27.477 -RZS H4 H H 0 9.537 0.188 28.345 -RZS H5 H H 0 8.618 -0.699 25.821 -RZS H6 H H 0 9.529 -1.615 26.731 -RZS H7 H H 0 10.534 -2.354 24.673 -RZS H8 H H 0 11.561 -2.756 22.613 -RZS H9 H H 0 10.887 0.585 26.446 +RZS C10 C1 C CR16 0 0.887 1.318 -1.663 +RZS C01 C2 C CH3 0 -1.071 -0.358 3.403 +RZS C02 C3 C CH2 0 -0.507 0.309 2.171 +RZS C04 C4 C CR6 0 0.005 -0.249 -0.242 +RZS C05 C5 C CR16 0 -0.002 -1.219 -1.260 +RZS C06 C6 C CR16 0 0.461 -0.870 -2.510 +RZS C07 C7 C CR6 0 0.918 0.422 -2.733 +RZS C08 C8 C CSP 0 1.411 0.839 -4.018 +RZS N03 N1 N NH1 0 -0.449 -0.574 1.006 +RZS N09 N2 N NSP 0 1.802 1.170 -5.039 +RZS N11 N3 N N20 0 0.445 0.999 -0.452 +RZS H1 H1 H H 0 1.194 2.195 -1.801 +RZS H2 H2 H H 0 -1.078 0.276 4.142 +RZS H3 H3 H H 0 -0.520 -1.125 3.640 +RZS H4 H4 H H 0 -1.981 -0.656 3.224 +RZS H5 H5 H H 0 -1.056 1.087 1.950 +RZS H6 H6 H H 0 0.396 0.631 2.368 +RZS H7 H7 H H 0 -0.316 -2.092 -1.092 +RZS H8 H8 H H 0 0.463 -1.509 -3.206 +RZS H9 H9 H H 0 -0.733 -1.403 1.105 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RZS C10 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +RZS C01 C(CHHN)(H)3 +RZS C02 C(NC[6a]H)(CH3)(H)2 +RZS C04 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NCH){1|C<3>,2|H<1>} +RZS C05 C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(H){1|C<2>,1|C<3>} +RZS C06 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>} +RZS C07 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN){1|C<3>,1|H<1>} +RZS C08 C(C[6a]C[6a]2)(N) +RZS N03 N(C[6a]C[6a]N[6a])(CCHH)(H) +RZS N09 N(CC[6a]) +RZS N11 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<2>,1|C<3>,1|H<1>} +RZS H1 H(C[6a]C[6a]N[6a]) +RZS H2 H(CCHH) +RZS H3 H(CCHH) +RZS H4 H(CCHH) +RZS H5 H(CCHN) +RZS H6 H(CCHN) +RZS H7 H(C[6a]C[6a]2) +RZS H8 H(C[6a]C[6a]2) +RZS H9 H(NC[6a]C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RZS C08 N09 TRIPLE n 1.149 0.0200 1.149 0.0200 -RZS C07 C08 SINGLE n 1.440 0.0102 1.440 0.0102 -RZS C06 C07 SINGLE y 1.399 0.0124 1.399 0.0124 -RZS C10 C07 DOUBLE y 1.395 0.0100 1.395 0.0100 -RZS C05 C06 DOUBLE y 1.381 0.0100 1.381 0.0100 -RZS C10 N11 SINGLE y 1.333 0.0100 1.333 0.0100 -RZS C04 C05 SINGLE y 1.396 0.0200 1.396 0.0200 -RZS C04 N11 DOUBLE y 1.343 0.0174 1.343 0.0174 -RZS C04 N03 SINGLE n 1.349 0.0166 1.349 0.0166 -RZS C02 N03 SINGLE n 1.448 0.0141 1.448 0.0141 -RZS C01 C02 SINGLE n 1.504 0.0161 1.504 0.0161 -RZS C10 H1 SINGLE n 1.082 0.0130 0.939 0.0164 -RZS C01 H2 SINGLE n 1.089 0.0100 0.971 0.0145 -RZS C01 H3 SINGLE n 1.089 0.0100 0.971 0.0145 -RZS C01 H4 SINGLE n 1.089 0.0100 0.971 0.0145 -RZS C02 H5 SINGLE n 1.089 0.0100 0.978 0.0111 -RZS C02 H6 SINGLE n 1.089 0.0100 0.978 0.0111 -RZS C05 H7 SINGLE n 1.082 0.0130 0.945 0.0200 -RZS C06 H8 SINGLE n 1.082 0.0130 0.945 0.0100 -RZS N03 H9 SINGLE n 1.016 0.0100 0.880 0.0200 +RZS C08 N09 TRIPLE n 1.143 0.0104 1.143 0.0104 +RZS C07 C08 SINGLE n 1.438 0.0100 1.438 0.0100 +RZS C06 C07 SINGLE y 1.390 0.0100 1.390 0.0100 +RZS C10 C07 DOUBLE y 1.398 0.0100 1.398 0.0100 +RZS C05 C06 DOUBLE y 1.378 0.0100 1.378 0.0100 +RZS C10 N11 SINGLE y 1.329 0.0100 1.329 0.0100 +RZS C04 C05 SINGLE y 1.400 0.0120 1.400 0.0120 +RZS C04 N11 DOUBLE y 1.335 0.0110 1.335 0.0110 +RZS C04 N03 SINGLE n 1.361 0.0100 1.361 0.0100 +RZS C02 N03 SINGLE n 1.451 0.0150 1.451 0.0150 +RZS C01 C02 SINGLE n 1.505 0.0170 1.505 0.0170 +RZS C10 H1 SINGLE n 1.085 0.0150 0.939 0.0135 +RZS C01 H2 SINGLE n 1.092 0.0100 0.974 0.0137 +RZS C01 H3 SINGLE n 1.092 0.0100 0.974 0.0137 +RZS C01 H4 SINGLE n 1.092 0.0100 0.974 0.0137 +RZS C02 H5 SINGLE n 1.092 0.0100 0.978 0.0106 +RZS C02 H6 SINGLE n 1.092 0.0100 0.978 0.0106 +RZS C05 H7 SINGLE n 1.085 0.0150 0.942 0.0200 +RZS C06 H8 SINGLE n 1.085 0.0150 0.945 0.0100 +RZS N03 H9 SINGLE n 1.013 0.0120 0.877 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -78,38 +104,39 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RZS C07 C10 N11 123.231 1.50 -RZS C07 C10 H1 118.563 1.50 -RZS N11 C10 H1 118.206 1.50 -RZS C02 C01 H2 109.592 1.50 -RZS C02 C01 H3 109.592 1.50 -RZS C02 C01 H4 109.592 1.50 -RZS H2 C01 H3 109.415 1.50 -RZS H2 C01 H4 109.415 1.50 -RZS H3 C01 H4 109.415 1.50 -RZS N03 C02 C01 111.501 1.56 -RZS N03 C02 H5 109.157 1.50 -RZS N03 C02 H6 109.157 1.50 -RZS C01 C02 H5 109.507 1.50 -RZS C01 C02 H6 109.507 1.50 -RZS H5 C02 H6 107.804 1.50 -RZS C05 C04 N11 122.788 1.50 -RZS C05 C04 N03 120.998 1.71 -RZS N11 C04 N03 116.214 1.87 -RZS C06 C05 C04 118.551 1.50 -RZS C06 C05 H7 120.691 1.50 -RZS C04 C05 H7 120.758 1.50 -RZS C07 C06 C05 119.974 1.50 -RZS C07 C06 H8 119.985 1.50 -RZS C05 C06 H8 120.040 1.50 -RZS C08 C07 C06 122.774 1.50 -RZS C08 C07 C10 119.375 3.00 -RZS C06 C07 C10 117.851 1.50 -RZS N09 C08 C07 177.968 1.50 -RZS C04 N03 C02 123.892 1.50 -RZS C04 N03 H9 117.819 1.50 -RZS C02 N03 H9 118.289 2.37 -RZS C10 N11 C04 117.605 1.50 +RZS C07 C10 N11 123.943 1.50 +RZS C07 C10 H1 118.441 1.50 +RZS N11 C10 H1 117.616 1.50 +RZS C02 C01 H2 109.547 1.50 +RZS C02 C01 H3 109.547 1.50 +RZS C02 C01 H4 109.547 1.50 +RZS H2 C01 H3 109.405 1.50 +RZS H2 C01 H4 109.405 1.50 +RZS H3 C01 H4 109.405 1.50 +RZS N03 C02 C01 111.508 2.14 +RZS N03 C02 H5 109.195 1.50 +RZS N03 C02 H6 109.195 1.50 +RZS C01 C02 H5 109.420 1.50 +RZS C01 C02 H6 109.420 1.50 +RZS H5 C02 H6 107.945 1.50 +RZS C05 C04 N11 122.297 1.50 +RZS C05 C04 N03 119.977 2.29 +RZS N11 C04 N03 117.726 1.80 +RZS C06 C05 C04 118.087 1.50 +RZS C06 C05 H7 120.942 1.50 +RZS C04 C05 H7 120.971 1.50 +RZS C07 C06 C05 119.676 1.50 +RZS C07 C06 H8 120.622 1.50 +RZS C05 C06 H8 119.702 1.50 +RZS C08 C07 C06 121.362 1.50 +RZS C08 C07 C10 120.039 1.50 +RZS C06 C07 C10 118.599 1.50 +RZS N09 C08 C07 180.000 3.00 +RZS C04 N03 C02 124.255 3.00 +RZS C04 N03 H9 116.737 3.00 +RZS C02 N03 H9 119.008 3.00 +RZS C10 N11 C04 117.397 2.11 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -120,54 +147,68 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RZS const_19 C07 C10 N11 C04 0.000 10.0 2 -RZS const_sp2_sp2_3 C08 C07 C10 N11 180.000 5.0 2 -RZS sp3_sp3_1 H2 C01 C02 N03 180.000 10.0 3 -RZS sp2_sp3_2 C04 N03 C02 C01 120.000 10.0 6 -RZS const_18 N03 C04 N11 C10 180.000 10.0 2 -RZS const_15 N03 C04 C05 C06 180.000 10.0 2 -RZS sp2_sp2_1 C05 C04 N03 C02 180.000 5.0 2 -RZS const_sp2_sp2_9 C04 C05 C06 C07 0.000 5.0 2 -RZS const_sp2_sp2_6 C05 C06 C07 C08 180.000 5.0 2 -RZS other_tor_1 N09 C08 C07 C06 90.000 10.0 1 +RZS const_0 C07 C10 N11 C04 0.000 0.0 1 +RZS const_1 C08 C07 C10 N11 180.000 0.0 1 +RZS sp3_sp3_1 H2 C01 C02 N03 180.000 10.0 3 +RZS sp2_sp3_1 C04 N03 C02 C01 120.000 20.0 6 +RZS const_2 N03 C04 N11 C10 180.000 0.0 1 +RZS const_3 N03 C04 C05 C06 180.000 0.0 1 +RZS sp2_sp2_1 C05 C04 N03 C02 180.000 5.0 2 +RZS const_4 C04 C05 C06 C07 0.000 0.0 1 +RZS const_5 C05 C06 C07 C08 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RZS plan-1 C04 0.020 -RZS plan-1 C05 0.020 -RZS plan-1 C06 0.020 -RZS plan-1 C07 0.020 -RZS plan-1 C08 0.020 -RZS plan-1 C10 0.020 -RZS plan-1 H1 0.020 -RZS plan-1 H7 0.020 -RZS plan-1 H8 0.020 -RZS plan-1 N03 0.020 -RZS plan-1 N11 0.020 -RZS plan-2 C02 0.020 -RZS plan-2 C04 0.020 -RZS plan-2 H9 0.020 -RZS plan-2 N03 0.020 +RZS plan-1 C04 0.020 +RZS plan-1 C05 0.020 +RZS plan-1 C06 0.020 +RZS plan-1 C07 0.020 +RZS plan-1 C08 0.020 +RZS plan-1 C10 0.020 +RZS plan-1 H1 0.020 +RZS plan-1 H7 0.020 +RZS plan-1 H8 0.020 +RZS plan-1 N03 0.020 +RZS plan-1 N11 0.020 +RZS plan-2 C02 0.020 +RZS plan-2 C04 0.020 +RZS plan-2 H9 0.020 +RZS plan-2 N03 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RZS ring-1 C10 YES +RZS ring-1 C04 YES +RZS ring-1 C05 YES +RZS ring-1 C06 YES +RZS ring-1 C07 YES +RZS ring-1 N11 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -RZS InChI InChI 1.03 InChI=1S/C8H9N3/c1-2-10-8-4-3-7(5-9)6-11-8/h3-4,6H,2H2,1H3,(H,10,11) -RZS InChIKey InChI 1.03 MVJDUNKELBBNKM-UHFFFAOYSA-N -RZS SMILES_CANONICAL CACTVS 3.385 CCNc1ccc(cn1)C#N -RZS SMILES CACTVS 3.385 CCNc1ccc(cn1)C#N -RZS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CCNc1ccc(cn1)C#N -RZS SMILES "OpenEye OEToolkits" 2.0.6 CCNc1ccc(cn1)C#N +RZS InChI InChI 1.03 "InChI=1S/C8H9N3/c1-2-10-8-4-3-7(5-9)6-11-8/h3-4,6H,2H2,1H3,(H,10,11)" +RZS InChIKey InChI 1.03 MVJDUNKELBBNKM-UHFFFAOYSA-N +RZS SMILES_CANONICAL CACTVS 3.385 "CCNc1ccc(cn1)C#N" +RZS SMILES CACTVS 3.385 "CCNc1ccc(cn1)C#N" +RZS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCNc1ccc(cn1)C#N" +RZS SMILES "OpenEye OEToolkits" 2.0.6 "CCNc1ccc(cn1)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RZS acedrg 243 "dictionary generator" -RZS acedrg_database 11 "data source" -RZS rdkit 2017.03.2 "Chemoinformatics tool" -RZS refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RZS acedrg 326 "dictionary generator" +RZS acedrg_database 12 "data source" +RZS rdkit 2023.03.3 "Chemoinformatics tool" +RZS servalcat 0.4.120 'optimization tool' diff --git a/s/S0P.cif b/s/S0P.cif index 9b8d5cd7d..32a6980f1 100644 --- a/s/S0P.cif +++ b/s/S0P.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,69 +7,96 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -S0P S0P ~{N}-(4-cyanophenyl)ethanamide NON-POLYMER 20 12 . -# +S0P S0P "~{N}-(4-cyanophenyl)ethanamide" NON-POLYMER 20 12 . + data_comp_S0P -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -S0P N1 N NH1 0 13.027 22.387 2.017 -S0P C4 C CR16 0 10.754 23.238 1.667 -S0P C5 C CR16 0 9.803 24.219 1.867 -S0P C6 C CR6 0 10.117 25.357 2.609 -S0P C7 C CR16 0 11.395 25.501 3.149 -S0P C8 C CR16 0 12.345 24.520 2.949 -S0P C1 C CH3 0 12.074 20.507 3.198 -S0P C2 C C 0 12.891 21.040 2.056 -S0P C3 C CR6 0 12.034 23.378 2.208 -S0P C9 C CSP 0 9.124 26.381 2.817 -S0P N2 N NSP 0 8.304 27.169 2.984 -S0P O1 O O 0 13.397 20.294 1.225 -S0P H1 H H 0 13.831 22.689 1.853 -S0P H2 H H 0 10.538 22.471 1.166 -S0P H3 H H 0 8.943 24.114 1.499 -S0P H4 H H 0 11.615 26.265 3.651 -S0P H5 H H 0 13.207 24.619 3.315 -S0P H6 H H 0 12.322 19.585 3.373 -S0P H7 H H 0 11.131 20.549 2.970 -S0P H8 H H 0 12.237 21.041 3.992 +S0P N1 N1 N NH1 0 0.787 -1.082 0.523 +S0P C4 C1 C CR16 0 0.038 0.825 -0.918 +S0P C5 C2 C CR16 0 -0.924 1.764 -1.215 +S0P C6 C3 C CR6 0 -2.096 1.830 -0.472 +S0P C7 C4 C CR16 0 -2.289 0.938 0.577 +S0P C8 C5 C CR16 0 -1.328 -0.001 0.876 +S0P C1 C6 C CH3 0 2.688 -2.580 0.742 +S0P C2 C7 C C 0 2.008 -1.440 0.028 +S0P C3 C8 C CR6 0 -0.144 -0.076 0.136 +S0P C9 C9 C CSP 0 -3.102 2.812 -0.785 +S0P N2 N2 N NSP 0 -3.900 3.591 -1.033 +S0P O1 O1 O O 0 2.548 -0.898 -0.930 +S0P H1 H1 H H 0 0.523 -1.563 1.215 +S0P H2 H2 H H 0 0.825 0.795 -1.430 +S0P H3 H3 H H 0 -0.782 2.365 -1.930 +S0P H4 H4 H H 0 -3.081 0.973 1.089 +S0P H5 H5 H H 0 -1.472 -0.599 1.590 +S0P H6 H6 H H 0 3.541 -2.765 0.321 +S0P H7 H7 H H 0 2.129 -3.370 0.698 +S0P H8 H8 H H 0 2.834 -2.341 1.670 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +S0P N1 N(C[6a]C[6a]2)(CCO)(H) +S0P C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +S0P C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +S0P C6 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +S0P C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +S0P C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +S0P C1 C(CNO)(H)3 +S0P C2 C(NC[6a]H)(CH3)(O) +S0P C3 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +S0P C9 C(C[6a]C[6a]2)(N) +S0P N2 N(CC[6a]) +S0P O1 O(CCN) +S0P H1 H(NC[6a]C) +S0P H2 H(C[6a]C[6a]2) +S0P H3 H(C[6a]C[6a]2) +S0P H4 H(C[6a]C[6a]2) +S0P H5 H(C[6a]C[6a]2) +S0P H6 H(CCHH) +S0P H7 H(CCHH) +S0P H8 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -S0P C2 O1 DOUBLE n 1.226 0.0169 1.226 0.0169 -S0P C4 C5 DOUBLE y 1.377 0.0100 1.377 0.0100 -S0P C4 C3 SINGLE y 1.392 0.0100 1.392 0.0100 -S0P C5 C6 SINGLE y 1.392 0.0100 1.392 0.0100 -S0P N1 C2 SINGLE n 1.353 0.0110 1.353 0.0110 -S0P C1 C2 SINGLE n 1.501 0.0141 1.501 0.0141 -S0P N1 C3 SINGLE n 1.414 0.0100 1.414 0.0100 -S0P C8 C3 DOUBLE y 1.392 0.0100 1.392 0.0100 -S0P C9 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -S0P C6 C9 SINGLE n 1.441 0.0112 1.441 0.0112 -S0P C6 C7 DOUBLE y 1.392 0.0100 1.392 0.0100 -S0P C7 C8 SINGLE y 1.377 0.0100 1.377 0.0100 -S0P N1 H1 SINGLE n 1.016 0.0100 0.874 0.0200 -S0P C4 H2 SINGLE n 1.082 0.0130 0.941 0.0138 -S0P C5 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -S0P C7 H4 SINGLE n 1.082 0.0130 0.941 0.0168 -S0P C8 H5 SINGLE n 1.082 0.0130 0.941 0.0138 -S0P C1 H6 SINGLE n 1.089 0.0100 0.971 0.0140 -S0P C1 H7 SINGLE n 1.089 0.0100 0.971 0.0140 -S0P C1 H8 SINGLE n 1.089 0.0100 0.971 0.0140 +S0P C2 O1 DOUBLE n 1.226 0.0167 1.226 0.0167 +S0P C4 C5 DOUBLE y 1.377 0.0100 1.377 0.0100 +S0P C4 C3 SINGLE y 1.393 0.0100 1.393 0.0100 +S0P C5 C6 SINGLE y 1.392 0.0100 1.392 0.0100 +S0P N1 C2 SINGLE n 1.353 0.0115 1.353 0.0115 +S0P C1 C2 SINGLE n 1.500 0.0160 1.500 0.0160 +S0P N1 C3 SINGLE n 1.414 0.0100 1.414 0.0100 +S0P C8 C3 DOUBLE y 1.393 0.0100 1.393 0.0100 +S0P C9 N2 TRIPLE n 1.143 0.0104 1.143 0.0104 +S0P C6 C9 SINGLE n 1.440 0.0107 1.440 0.0107 +S0P C6 C7 DOUBLE y 1.392 0.0100 1.392 0.0100 +S0P C7 C8 SINGLE y 1.377 0.0100 1.377 0.0100 +S0P N1 H1 SINGLE n 1.013 0.0120 0.879 0.0200 +S0P C4 H2 SINGLE n 1.085 0.0150 0.942 0.0140 +S0P C5 H3 SINGLE n 1.085 0.0150 0.944 0.0152 +S0P C7 H4 SINGLE n 1.085 0.0150 0.944 0.0152 +S0P C8 H5 SINGLE n 1.085 0.0150 0.942 0.0140 +S0P C1 H6 SINGLE n 1.092 0.0100 0.969 0.0173 +S0P C1 H7 SINGLE n 1.092 0.0100 0.969 0.0173 +S0P C1 H8 SINGLE n 1.092 0.0100 0.969 0.0173 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -78,37 +104,38 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -S0P C2 N1 C3 127.894 1.50 -S0P C2 N1 H1 116.432 1.78 -S0P C3 N1 H1 115.674 1.69 -S0P C5 C4 C3 120.086 1.50 -S0P C5 C4 H2 120.057 1.50 -S0P C3 C4 H2 119.857 1.50 -S0P C4 C5 C6 120.197 1.50 -S0P C4 C5 H3 119.521 1.50 -S0P C6 C5 H3 120.283 1.50 -S0P C5 C6 C9 119.979 1.50 -S0P C5 C6 C7 120.041 1.50 -S0P C9 C6 C7 119.981 1.50 -S0P C6 C7 C8 120.197 1.50 -S0P C6 C7 H4 120.283 1.50 -S0P C8 C7 H4 119.521 1.50 -S0P C3 C8 C7 120.086 1.50 -S0P C3 C8 H5 119.857 1.50 -S0P C7 C8 H5 120.057 1.50 -S0P C2 C1 H6 109.546 1.50 -S0P C2 C1 H7 109.546 1.50 -S0P C2 C1 H8 109.546 1.50 -S0P H6 C1 H7 109.365 1.50 -S0P H6 C1 H8 109.365 1.50 -S0P H7 C1 H8 109.365 1.50 -S0P O1 C2 N1 123.122 1.50 -S0P O1 C2 C1 121.781 1.50 -S0P N1 C2 C1 115.097 1.50 -S0P C4 C3 N1 120.304 3.00 -S0P C4 C3 C8 119.393 1.50 -S0P N1 C3 C8 120.304 3.00 -S0P N2 C9 C6 177.968 1.50 +S0P C2 N1 C3 127.846 1.81 +S0P C2 N1 H1 116.458 3.00 +S0P C3 N1 H1 115.696 3.00 +S0P C5 C4 C3 120.027 1.50 +S0P C5 C4 H2 120.098 1.50 +S0P C3 C4 H2 119.875 1.50 +S0P C4 C5 C6 120.381 1.50 +S0P C4 C5 H3 119.449 1.50 +S0P C6 C5 H3 120.170 1.50 +S0P C5 C6 C9 120.031 1.50 +S0P C5 C6 C7 119.937 1.50 +S0P C9 C6 C7 120.031 1.50 +S0P C6 C7 C8 120.381 1.50 +S0P C6 C7 H4 120.170 1.50 +S0P C8 C7 H4 119.449 1.50 +S0P C3 C8 C7 120.027 1.50 +S0P C3 C8 H5 119.875 1.50 +S0P C7 C8 H5 120.098 1.50 +S0P C2 C1 H6 109.598 1.50 +S0P C2 C1 H7 109.598 1.50 +S0P C2 C1 H8 109.598 1.50 +S0P H6 C1 H7 109.363 2.66 +S0P H6 C1 H8 109.363 2.66 +S0P H7 C1 H8 109.363 2.66 +S0P O1 C2 N1 123.036 1.50 +S0P O1 C2 C1 121.839 1.50 +S0P N1 C2 C1 115.125 1.50 +S0P C4 C3 N1 120.376 3.00 +S0P C4 C3 C8 119.247 1.50 +S0P N1 C3 C8 120.376 3.00 +S0P N2 C9 C6 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -119,59 +146,73 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -S0P sp2_sp2_3 O1 C2 N1 C3 0.000 5.0 2 -S0P sp2_sp2_5 C4 C3 N1 C2 180.000 5.0 2 -S0P const_sp2_sp2_1 C3 C4 C5 C6 0.000 5.0 2 -S0P const_23 N1 C3 C4 C5 180.000 10.0 2 -S0P const_sp2_sp2_6 C4 C5 C6 C9 180.000 5.0 2 -S0P const_11 C9 C6 C7 C8 180.000 10.0 2 -S0P other_tor_1 N2 C9 C6 C5 90.000 10.0 1 -S0P const_13 C6 C7 C8 C3 0.000 10.0 2 -S0P const_19 N1 C3 C8 C7 180.000 10.0 2 -S0P sp2_sp3_1 O1 C2 C1 H6 0.000 10.0 6 +S0P sp2_sp2_1 O1 C2 N1 C3 0.000 5.0 2 +S0P sp2_sp2_2 C4 C3 N1 C2 180.000 5.0 2 +S0P const_0 C3 C4 C5 C6 0.000 0.0 1 +S0P const_1 N1 C3 C4 C5 180.000 0.0 1 +S0P const_2 C4 C5 C6 C9 180.000 0.0 1 +S0P const_3 C9 C6 C7 C8 180.000 0.0 1 +S0P const_4 C6 C7 C8 C3 0.000 0.0 1 +S0P const_5 N1 C3 C8 C7 180.000 0.0 1 +S0P sp2_sp3_1 O1 C2 C1 H6 0.000 20.0 6 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -S0P plan-1 C3 0.020 -S0P plan-1 C4 0.020 -S0P plan-1 C5 0.020 -S0P plan-1 C6 0.020 -S0P plan-1 C7 0.020 -S0P plan-1 C8 0.020 -S0P plan-1 C9 0.020 -S0P plan-1 H2 0.020 -S0P plan-1 H3 0.020 -S0P plan-1 H4 0.020 -S0P plan-1 H5 0.020 -S0P plan-1 N1 0.020 -S0P plan-2 C2 0.020 -S0P plan-2 C3 0.020 -S0P plan-2 H1 0.020 -S0P plan-2 N1 0.020 -S0P plan-3 C1 0.020 -S0P plan-3 C2 0.020 -S0P plan-3 N1 0.020 -S0P plan-3 O1 0.020 +S0P plan-1 C3 0.020 +S0P plan-1 C4 0.020 +S0P plan-1 C5 0.020 +S0P plan-1 C6 0.020 +S0P plan-1 C7 0.020 +S0P plan-1 C8 0.020 +S0P plan-1 C9 0.020 +S0P plan-1 H2 0.020 +S0P plan-1 H3 0.020 +S0P plan-1 H4 0.020 +S0P plan-1 H5 0.020 +S0P plan-1 N1 0.020 +S0P plan-2 C2 0.020 +S0P plan-2 C3 0.020 +S0P plan-2 H1 0.020 +S0P plan-2 N1 0.020 +S0P plan-3 C1 0.020 +S0P plan-3 C2 0.020 +S0P plan-3 N1 0.020 +S0P plan-3 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +S0P ring-1 C4 YES +S0P ring-1 C5 YES +S0P ring-1 C6 YES +S0P ring-1 C7 YES +S0P ring-1 C8 YES +S0P ring-1 C3 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -S0P InChI InChI 1.03 InChI=1S/C9H8N2O/c1-7(12)11-9-4-2-8(6-10)3-5-9/h2-5H,1H3,(H,11,12) -S0P InChIKey InChI 1.03 UFKRTEWFEYWIHD-UHFFFAOYSA-N -S0P SMILES_CANONICAL CACTVS 3.385 CC(=O)Nc1ccc(cc1)C#N -S0P SMILES CACTVS 3.385 CC(=O)Nc1ccc(cc1)C#N -S0P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC(=O)Nc1ccc(cc1)C#N -S0P SMILES "OpenEye OEToolkits" 2.0.6 CC(=O)Nc1ccc(cc1)C#N +S0P InChI InChI 1.03 "InChI=1S/C9H8N2O/c1-7(12)11-9-4-2-8(6-10)3-5-9/h2-5H,1H3,(H,11,12)" +S0P InChIKey InChI 1.03 UFKRTEWFEYWIHD-UHFFFAOYSA-N +S0P SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1ccc(cc1)C#N" +S0P SMILES CACTVS 3.385 "CC(=O)Nc1ccc(cc1)C#N" +S0P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1ccc(cc1)C#N" +S0P SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1ccc(cc1)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -S0P acedrg 243 "dictionary generator" -S0P acedrg_database 11 "data source" -S0P rdkit 2017.03.2 "Chemoinformatics tool" -S0P refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +S0P acedrg 326 "dictionary generator" +S0P acedrg_database 12 "data source" +S0P rdkit 2023.03.3 "Chemoinformatics tool" +S0P servalcat 0.4.120 'optimization tool' diff --git a/s/S0Y.cif b/s/S0Y.cif index 89a7747ff..2bffb7c1c 100644 --- a/s/S0Y.cif +++ b/s/S0Y.cif @@ -13,74 +13,105 @@ data_comp_S0Y loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -S0Y C10 C CR5 0 1.412 7.168 -12.211 -S0Y C15 C CR56 0 2.201 8.240 -12.751 -S0Y C01 C CH3 0 3.069 10.878 -15.344 -S0Y C02 C CR6 0 3.106 10.011 -14.110 -S0Y C03 C CR16 0 4.123 10.188 -13.154 -S0Y C04 C CR16 0 4.208 9.414 -11.993 -S0Y C05 C CR56 0 3.226 8.453 -11.834 -S0Y O06 O O2 0 3.120 7.584 -10.768 -S0Y C07 C CR5 0 2.009 6.793 -10.995 -S0Y C08 C CSP 0 1.644 5.791 -10.050 -S0Y C09 C CSP 0 1.325 4.924 -9.313 -S0Y C11 C CH2 0 0.190 6.580 -12.847 -S0Y C12 C C 0 -1.079 7.344 -12.482 -S0Y O13 O O 0 -1.460 8.228 -13.270 -S0Y O14 O OC -1 -1.647 7.032 -11.421 -S0Y C16 C CR16 0 2.140 9.031 -13.906 -S0Y H1 H H 0 3.599 11.678 -15.196 -S0Y H2 H H 0 2.151 11.131 -15.535 -S0Y H3 H H 0 3.432 10.386 -16.098 -S0Y H4 H H 0 4.768 10.849 -13.300 -S0Y H5 H H 0 4.894 9.539 -11.355 -S0Y H6 H H 0 1.090 4.231 -8.713 -S0Y H7 H H 0 0.090 5.646 -12.561 -S0Y H8 H H 0 0.294 6.587 -13.823 -S0Y H10 H H 0 1.453 8.902 -14.540 +S0Y C10 C1 C CR5 0 1.399 7.222 -12.214 +S0Y C15 C2 C CR56 0 2.221 8.258 -12.772 +S0Y C01 C3 C CH3 0 3.173 10.812 -15.413 +S0Y C02 C4 C CR6 0 3.181 9.969 -14.159 +S0Y C03 C5 C CR16 0 4.196 10.132 -13.212 +S0Y C04 C6 C CR16 0 4.258 9.389 -12.043 +S0Y C05 C7 C CR56 0 3.252 8.463 -11.863 +S0Y O06 O1 O O 0 3.124 7.624 -10.780 +S0Y C07 C8 C CR5 0 1.979 6.863 -11.006 +S0Y C08 C9 C CSP 0 1.589 5.894 -10.040 +S0Y C09 C10 C CSP 0 1.266 5.095 -9.248 +S0Y C11 C11 C CH2 0 0.161 6.655 -12.835 +S0Y C12 C12 C C 0 -1.153 7.317 -12.408 +S0Y O13 O2 O O 0 -1.606 8.233 -13.133 +S0Y O14 O3 O OC -1 -1.699 6.904 -11.358 +S0Y C16 C13 C CR16 0 2.192 9.025 -13.936 +S0Y H1 H1 H H 0 3.582 11.676 -15.232 +S0Y H2 H2 H H 0 2.258 10.949 -15.713 +S0Y H3 H3 H H 0 3.675 10.359 -16.111 +S0Y H4 H4 H H 0 4.861 10.773 -13.372 +S0Y H5 H5 H H 0 4.949 9.509 -11.409 +S0Y H6 H6 H H 0 1.011 4.464 -8.624 +S0Y H7 H7 H H 0 0.234 6.725 -13.812 +S0Y H8 H8 H H 0 0.105 5.699 -12.618 +S0Y H10 H10 H H 0 1.501 8.902 -14.566 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +S0Y C10 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCHH){1|H<1>,2|C<3>} +S0Y C15 C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|C<4>,1|H<1>} +S0Y C01 C(C[6a]C[6a]2)(H)3 +S0Y C02 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CH3){1|H<1>,2|C<3>} +S0Y C03 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|O<2>} +S0Y C04 C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|C<4>,3|C<3>} +S0Y C05 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>,2|H<1>} +S0Y O06 O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>} +S0Y C07 C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CC){2|C<3>} +S0Y C08 C(C[5a]C[5a]O[5a])(CH) +S0Y C09 C(CC[5a])(H) +S0Y C11 C(C[5a]C[5a,6a]C[5a])(COO)(H)2 +S0Y C12 C(CC[5a]HH)(O)2 +S0Y O13 O(CCO) +S0Y O14 O(CCO) +S0Y C16 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +S0Y H1 H(CC[6a]HH) +S0Y H2 H(CC[6a]HH) +S0Y H3 H(CC[6a]HH) +S0Y H4 H(C[6a]C[6a]2) +S0Y H5 H(C[6a]C[5a,6a]C[6a]) +S0Y H6 H(CC) +S0Y H7 H(CC[5a]CH) +S0Y H8 H(CC[5a]CH) +S0Y H10 H(C[6a]C[5a,6a]C[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -S0Y C01 C02 SINGLE n 1.508 0.0100 1.508 0.0100 -S0Y C02 C16 SINGLE y 1.386 0.0100 1.386 0.0100 -S0Y C02 C03 DOUBLE y 1.388 0.0200 1.388 0.0200 -S0Y C15 C16 DOUBLE y 1.398 0.0105 1.398 0.0105 -S0Y C12 O13 DOUBLE n 1.244 0.0200 1.244 0.0200 -S0Y C03 C04 SINGLE y 1.386 0.0171 1.386 0.0171 -S0Y C11 C12 SINGLE n 1.525 0.0126 1.525 0.0126 -S0Y C10 C11 SINGLE n 1.498 0.0100 1.498 0.0100 -S0Y C10 C15 SINGLE y 1.439 0.0100 1.439 0.0100 -S0Y C15 C05 SINGLE y 1.392 0.0100 1.392 0.0100 -S0Y C12 O14 SINGLE n 1.244 0.0200 1.244 0.0200 -S0Y C10 C07 DOUBLE y 1.404 0.0200 1.404 0.0200 +S0Y C01 C02 SINGLE n 1.509 0.0100 1.509 0.0100 +S0Y C02 C16 SINGLE y 1.384 0.0100 1.384 0.0100 +S0Y C02 C03 DOUBLE y 1.393 0.0157 1.393 0.0157 +S0Y C15 C16 DOUBLE y 1.395 0.0100 1.395 0.0100 +S0Y C12 O13 DOUBLE n 1.253 0.0138 1.253 0.0138 +S0Y C03 C04 SINGLE y 1.385 0.0151 1.385 0.0151 +S0Y C11 C12 SINGLE n 1.531 0.0149 1.531 0.0149 +S0Y C10 C11 SINGLE n 1.497 0.0100 1.497 0.0100 +S0Y C10 C15 SINGLE y 1.438 0.0108 1.438 0.0108 +S0Y C15 C05 SINGLE y 1.393 0.0100 1.393 0.0100 +S0Y C12 O14 SINGLE n 1.253 0.0138 1.253 0.0138 +S0Y C10 C07 DOUBLE y 1.385 0.0200 1.385 0.0200 S0Y C04 C05 DOUBLE y 1.380 0.0100 1.380 0.0100 -S0Y C05 O06 SINGLE y 1.378 0.0100 1.378 0.0100 -S0Y O06 C07 SINGLE y 1.373 0.0171 1.373 0.0171 -S0Y C07 C08 SINGLE n 1.425 0.0114 1.425 0.0114 -S0Y C08 C09 TRIPLE n 1.181 0.0200 1.181 0.0200 -S0Y C01 H1 SINGLE n 1.089 0.0100 0.971 0.0135 -S0Y C01 H2 SINGLE n 1.089 0.0100 0.971 0.0135 -S0Y C01 H3 SINGLE n 1.089 0.0100 0.971 0.0135 -S0Y C03 H4 SINGLE n 1.082 0.0130 0.935 0.0103 -S0Y C04 H5 SINGLE n 1.082 0.0130 0.946 0.0100 -S0Y C09 H6 SINGLE n 1.048 0.0100 0.944 0.0200 -S0Y C11 H7 SINGLE n 1.089 0.0100 0.982 0.0200 -S0Y C11 H8 SINGLE n 1.089 0.0100 0.982 0.0200 -S0Y C16 H10 SINGLE n 1.082 0.0130 0.944 0.0100 +S0Y C05 O06 SINGLE y 1.374 0.0100 1.374 0.0100 +S0Y O06 C07 SINGLE y 1.391 0.0106 1.391 0.0106 +S0Y C07 C08 SINGLE n 1.423 0.0100 1.423 0.0100 +S0Y C08 C09 TRIPLE n 1.170 0.0102 1.170 0.0102 +S0Y C01 H1 SINGLE n 1.092 0.0100 0.972 0.0144 +S0Y C01 H2 SINGLE n 1.092 0.0100 0.972 0.0144 +S0Y C01 H3 SINGLE n 1.092 0.0100 0.972 0.0144 +S0Y C03 H4 SINGLE n 1.085 0.0150 0.938 0.0104 +S0Y C04 H5 SINGLE n 1.085 0.0150 0.945 0.0109 +S0Y C09 H6 SINGLE n 1.044 0.0220 0.923 0.0200 +S0Y C11 H7 SINGLE n 1.092 0.0100 0.982 0.0200 +S0Y C11 H8 SINGLE n 1.092 0.0100 0.982 0.0200 +S0Y C16 H10 SINGLE n 1.085 0.0150 0.943 0.0100 loop_ _chem_comp_angle.comp_id @@ -89,48 +120,48 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -S0Y C11 C10 C15 125.124 2.63 -S0Y C11 C10 C07 127.001 3.00 -S0Y C15 C10 C07 107.875 1.50 -S0Y C16 C15 C10 134.202 1.50 -S0Y C16 C15 C05 119.122 1.50 -S0Y C10 C15 C05 106.676 1.50 -S0Y C02 C01 H1 109.472 1.50 -S0Y C02 C01 H2 109.472 1.50 -S0Y C02 C01 H3 109.472 1.50 -S0Y H1 C01 H2 109.348 1.50 -S0Y H1 C01 H3 109.348 1.50 -S0Y H2 C01 H3 109.348 1.50 -S0Y C01 C02 C16 120.744 1.50 -S0Y C01 C02 C03 119.995 1.50 -S0Y C16 C02 C03 119.262 1.50 -S0Y C02 C03 C04 122.369 1.50 -S0Y C02 C03 H4 118.809 1.50 -S0Y C04 C03 H4 118.822 1.50 -S0Y C03 C04 C05 115.953 1.50 -S0Y C03 C04 H5 122.057 1.50 -S0Y C05 C04 H5 121.991 1.50 -S0Y C15 C05 C04 124.167 1.50 -S0Y C15 C05 O06 110.785 1.50 -S0Y C04 C05 O06 125.048 1.50 -S0Y C05 O06 C07 105.977 1.50 -S0Y C10 C07 O06 108.687 1.50 -S0Y C10 C07 C08 131.171 2.48 -S0Y O06 C07 C08 120.142 1.50 -S0Y C07 C08 C09 177.524 1.50 -S0Y C08 C09 H6 180.000 3.00 -S0Y C12 C11 C10 112.079 2.81 -S0Y C12 C11 H7 108.731 1.50 -S0Y C12 C11 H8 108.731 1.50 -S0Y C10 C11 H7 109.346 1.50 -S0Y C10 C11 H8 109.346 1.50 -S0Y H7 C11 H8 107.797 1.50 -S0Y O13 C12 C11 117.315 1.72 -S0Y O13 C12 O14 125.371 1.75 -S0Y C11 C12 O14 117.315 1.72 -S0Y C02 C16 C15 119.128 1.50 -S0Y C02 C16 H10 120.327 1.50 -S0Y C15 C16 H10 120.545 1.50 +S0Y C11 C10 C15 125.072 3.00 +S0Y C11 C10 C07 126.873 3.00 +S0Y C15 C10 C07 108.055 3.00 +S0Y C16 C15 C10 134.612 1.52 +S0Y C16 C15 C05 118.715 1.50 +S0Y C10 C15 C05 106.673 1.50 +S0Y C02 C01 H1 109.548 1.50 +S0Y C02 C01 H2 109.548 1.50 +S0Y C02 C01 H3 109.548 1.50 +S0Y H1 C01 H2 109.334 1.91 +S0Y H1 C01 H3 109.334 1.91 +S0Y H2 C01 H3 109.334 1.91 +S0Y C01 C02 C16 120.711 1.50 +S0Y C01 C02 C03 120.114 1.50 +S0Y C16 C02 C03 119.175 1.50 +S0Y C02 C03 C04 122.513 1.50 +S0Y C02 C03 H4 118.709 1.50 +S0Y C04 C03 H4 118.778 1.50 +S0Y C03 C04 C05 116.060 1.50 +S0Y C03 C04 H5 121.971 1.50 +S0Y C05 C04 H5 121.969 1.50 +S0Y C15 C05 C04 123.997 1.50 +S0Y C15 C05 O06 110.915 1.84 +S0Y C04 C05 O06 125.088 1.50 +S0Y C05 O06 C07 105.641 1.50 +S0Y C10 C07 O06 108.716 2.52 +S0Y C10 C07 C08 131.640 3.00 +S0Y O06 C07 C08 119.644 3.00 +S0Y C07 C08 C09 180.000 3.00 +S0Y C08 C09 H6 180.000 3.00 +S0Y C12 C11 C10 115.773 1.50 +S0Y C12 C11 H7 108.334 1.50 +S0Y C12 C11 H8 108.334 1.50 +S0Y C10 C11 H7 109.136 1.50 +S0Y C10 C11 H8 109.136 1.50 +S0Y H7 C11 H8 107.898 3.00 +S0Y O13 C12 C11 117.724 3.00 +S0Y O13 C12 O14 124.544 2.16 +S0Y C11 C12 O14 117.716 3.00 +S0Y C02 C16 C15 119.540 1.50 +S0Y C02 C16 H10 120.333 1.50 +S0Y C15 C16 H10 120.126 1.50 loop_ _chem_comp_tor.comp_id @@ -142,30 +173,25 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -S0Y const_24 C11 C10 C15 C16 0.000 10.0 2 -S0Y sp2_sp3_14 C15 C10 C11 C12 -90.000 10.0 6 -S0Y const_36 C08 C07 C10 C11 0.000 10.0 2 -S0Y sp2_sp3_8 O13 C12 C11 C10 120.000 10.0 6 -S0Y const_sp2_sp2_3 C10 C15 C16 C02 180.000 5.0 2 -S0Y const_25 C04 C05 C15 C16 0.000 10.0 2 -S0Y sp2_sp3_1 C16 C02 C01 H1 150.000 10.0 6 -S0Y const_sp2_sp2_7 C01 C02 C16 C15 180.000 5.0 2 -S0Y const_11 C01 C02 C03 C04 180.000 10.0 2 -S0Y const_13 C02 C03 C04 C05 0.000 10.0 2 -S0Y const_17 C03 C04 C05 C15 0.000 10.0 2 -S0Y const_29 C15 C05 O06 C07 0.000 10.0 2 -S0Y const_32 C08 C07 O06 C05 180.000 10.0 2 -S0Y other_tor_1 C09 C08 C07 C10 90.000 10.0 1 -S0Y other_tor_3 C07 C08 C09 H6 180.000 10.0 1 +S0Y const_0 C11 C10 C15 C16 0.000 0.0 1 +S0Y sp2_sp3_1 C15 C10 C11 C12 -90.000 20.0 6 +S0Y const_1 C08 C07 C10 C11 0.000 0.0 1 +S0Y sp2_sp3_2 O13 C12 C11 C10 120.000 20.0 6 +S0Y const_2 C10 C15 C16 C02 180.000 0.0 1 +S0Y const_3 C04 C05 C15 C16 0.000 0.0 1 +S0Y sp2_sp3_3 C16 C02 C01 H1 150.000 20.0 6 +S0Y const_4 C01 C02 C16 C15 180.000 0.0 1 +S0Y const_5 C01 C02 C03 C04 180.000 0.0 1 +S0Y const_6 C02 C03 C04 C05 0.000 0.0 1 +S0Y const_7 C03 C04 C05 C15 0.000 0.0 1 +S0Y const_8 C15 C05 O06 C07 0.000 0.0 1 +S0Y const_9 C08 C07 O06 C05 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -S0Y plan-1 C01 0.020 -S0Y plan-1 C02 0.020 -S0Y plan-1 C03 0.020 S0Y plan-1 C04 0.020 S0Y plan-1 C05 0.020 S0Y plan-1 C07 0.020 @@ -174,14 +200,40 @@ S0Y plan-1 C10 0.020 S0Y plan-1 C11 0.020 S0Y plan-1 C15 0.020 S0Y plan-1 C16 0.020 -S0Y plan-1 H10 0.020 -S0Y plan-1 H4 0.020 -S0Y plan-1 H5 0.020 S0Y plan-1 O06 0.020 -S0Y plan-2 C11 0.020 -S0Y plan-2 C12 0.020 -S0Y plan-2 O13 0.020 -S0Y plan-2 O14 0.020 +S0Y plan-2 C01 0.020 +S0Y plan-2 C02 0.020 +S0Y plan-2 C03 0.020 +S0Y plan-2 C04 0.020 +S0Y plan-2 C05 0.020 +S0Y plan-2 C10 0.020 +S0Y plan-2 C15 0.020 +S0Y plan-2 C16 0.020 +S0Y plan-2 H10 0.020 +S0Y plan-2 H4 0.020 +S0Y plan-2 H5 0.020 +S0Y plan-2 O06 0.020 +S0Y plan-3 C11 0.020 +S0Y plan-3 C12 0.020 +S0Y plan-3 O13 0.020 +S0Y plan-3 O14 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +S0Y ring-1 C10 YES +S0Y ring-1 C15 YES +S0Y ring-1 C05 YES +S0Y ring-1 O06 YES +S0Y ring-1 C07 YES +S0Y ring-2 C15 YES +S0Y ring-2 C02 YES +S0Y ring-2 C03 YES +S0Y ring-2 C04 YES +S0Y ring-2 C05 YES +S0Y ring-2 C16 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -189,19 +241,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -S0Y InChI InChI 1.03 InChI=1S/C13H10O3/c1-3-11-10(7-13(14)15)9-6-8(2)4-5-12(9)16-11/h1,4-6H,7H2,2H3,(H,14,15) -S0Y InChIKey InChI 1.03 AXEQPNQJJUVTJZ-UHFFFAOYSA-N -S0Y SMILES_CANONICAL CACTVS 3.385 Cc1ccc2oc(C#C)c(CC(O)=O)c2c1 -S0Y SMILES CACTVS 3.385 Cc1ccc2oc(C#C)c(CC(O)=O)c2c1 -S0Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1ccc2c(c1)c(c(o2)C#C)CC(=O)O -S0Y SMILES "OpenEye OEToolkits" 2.0.7 Cc1ccc2c(c1)c(c(o2)C#C)CC(=O)O +S0Y InChI InChI 1.03 "InChI=1S/C13H10O3/c1-3-11-10(7-13(14)15)9-6-8(2)4-5-12(9)16-11/h1,4-6H,7H2,2H3,(H,14,15)" +S0Y InChIKey InChI 1.03 AXEQPNQJJUVTJZ-UHFFFAOYSA-N +S0Y SMILES_CANONICAL CACTVS 3.385 "Cc1ccc2oc(C#C)c(CC(O)=O)c2c1" +S0Y SMILES CACTVS 3.385 "Cc1ccc2oc(C#C)c(CC(O)=O)c2c1" +S0Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)c(c(o2)C#C)CC(=O)O" +S0Y SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)c(c(o2)C#C)CC(=O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -S0Y acedrg 243 "dictionary generator" -S0Y acedrg_database 11 "data source" -S0Y rdkit 2017.03.2 "Chemoinformatics tool" -S0Y refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +S0Y acedrg 326 "dictionary generator" +S0Y acedrg_database 12 "data source" +S0Y rdkit 2023.03.3 "Chemoinformatics tool" +S0Y servalcat 0.4.120 'optimization tool' diff --git a/s/S1V.cif b/s/S1V.cif index 286a5f0c0..3f7dc6b4f 100644 --- a/s/S1V.cif +++ b/s/S1V.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,75 +7,105 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -S1V S1V 1-ethanoylpiperidine-4-carbonitrile NON-POLYMER 23 11 . -# +S1V S1V 1-ethanoylpiperidine-4-carbonitrile NON-POLYMER 23 11 . + data_comp_S1V -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -S1V N1 N NR6 0 12.839 24.171 1.197 -S1V C4 C CH2 0 10.430 23.661 1.412 -S1V C5 C CH1 0 10.372 24.492 2.690 -S1V C6 C CH2 0 11.435 25.579 2.715 -S1V C7 C CH2 0 12.815 25.032 2.396 -S1V C8 C CSP 0 9.034 25.080 2.882 -S1V C1 C CH3 0 15.229 23.668 1.581 -S1V C2 C C 0 13.961 23.532 0.782 -S1V C3 C CH2 0 11.552 24.085 0.482 -S1V N2 N NSP 0 7.994 25.522 3.087 -S1V O1 O O 0 13.965 22.846 -0.235 -S1V H1 H H 0 9.577 23.735 0.933 -S1V H2 H H 0 10.556 22.718 1.651 -S1V H3 H H 0 10.540 23.891 3.446 -S1V H4 H H 0 11.454 25.987 3.608 -S1V H5 H H 0 11.204 26.283 2.071 -S1V H6 H H 0 13.135 24.515 3.169 -S1V H7 H H 0 13.435 25.783 2.261 -S1V H8 H H 0 15.934 23.157 1.159 -S1V H9 H H 0 15.088 23.334 2.479 -S1V H10 H H 0 15.492 24.599 1.622 -S1V H11 H H 0 11.617 23.435 -0.251 -S1V H12 H H 0 11.340 24.959 0.083 +S1V N1 N1 N NH0 0 12.857 24.286 1.230 +S1V C4 C1 C CH2 0 10.376 23.929 1.233 +S1V C5 C2 C CH1 0 10.426 24.401 2.693 +S1V C6 C3 C CH2 0 11.422 25.546 2.900 +S1V C7 C4 C CH2 0 12.838 25.208 2.392 +S1V C8 C5 C CSP 0 9.084 24.794 3.167 +S1V C1 C6 C CH3 0 15.262 23.633 1.518 +S1V C2 C7 C C 0 13.894 23.468 0.888 +S1V C3 C8 C CH2 0 11.623 24.307 0.414 +S1V N2 N2 N NSP 0 8.047 25.100 3.531 +S1V O1 O1 O O 0 13.768 22.612 0.020 +S1V H1 H1 H H 0 10.282 22.952 1.238 +S1V H2 H2 H H 0 9.582 24.304 0.794 +S1V H3 H3 H H 0 10.717 23.632 3.252 +S1V H4 H4 H H 0 11.100 26.361 2.455 +S1V H5 H5 H H 0 11.466 25.731 3.862 +S1V H6 H6 H H 0 13.297 26.042 2.143 +S1V H7 H7 H H 0 13.338 24.805 3.136 +S1V H8 H8 H H 0 15.893 23.039 1.083 +S1V H9 H9 H H 0 15.218 23.412 2.461 +S1V H10 H10 H H 0 15.566 24.548 1.414 +S1V H11 H11 H H 0 11.704 23.677 -0.337 +S1V H12 H12 H H 0 11.501 25.204 0.025 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +S1V N1 N[6](C[6]C[6]HH)2(CCO){1|C<4>,4|H<1>} +S1V C4 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +S1V C5 C[6](C[6]C[6]HH)2(CN)(H){1|N<3>,4|H<1>} +S1V C6 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +S1V C7 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<2>,1|C<4>,3|H<1>} +S1V C8 C(C[6]C[6]2H)(N) +S1V C1 C(CN[6]O)(H)3 +S1V C2 C(N[6]C[6]2)(CH3)(O) +S1V C3 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<2>,1|C<4>,3|H<1>} +S1V N2 N(CC[6]) +S1V O1 O(CN[6]C) +S1V H1 H(C[6]C[6]2H) +S1V H2 H(C[6]C[6]2H) +S1V H3 H(C[6]C[6]2C) +S1V H4 H(C[6]C[6]2H) +S1V H5 H(C[6]C[6]2H) +S1V H6 H(C[6]C[6]N[6]H) +S1V H7 H(C[6]C[6]N[6]H) +S1V H8 H(CCHH) +S1V H9 H(CCHH) +S1V H10 H(CCHH) +S1V H11 H(C[6]C[6]N[6]H) +S1V H12 H(C[6]C[6]N[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -S1V C2 O1 DOUBLE n 1.226 0.0100 1.226 0.0100 -S1V C1 C2 SINGLE n 1.499 0.0131 1.499 0.0131 -S1V N1 C2 SINGLE n 1.346 0.0100 1.346 0.0100 -S1V N1 C3 SINGLE n 1.465 0.0108 1.465 0.0108 -S1V C4 C3 SINGLE n 1.515 0.0107 1.515 0.0107 -S1V N1 C7 SINGLE n 1.465 0.0108 1.465 0.0108 -S1V C4 C5 SINGLE n 1.519 0.0120 1.519 0.0120 -S1V C8 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -S1V C5 C8 SINGLE n 1.473 0.0100 1.473 0.0100 -S1V C6 C7 SINGLE n 1.515 0.0107 1.515 0.0107 -S1V C5 C6 SINGLE n 1.519 0.0120 1.519 0.0120 -S1V C4 H1 SINGLE n 1.089 0.0100 0.981 0.0166 -S1V C4 H2 SINGLE n 1.089 0.0100 0.981 0.0166 -S1V C5 H3 SINGLE n 1.089 0.0100 0.980 0.0200 -S1V C6 H4 SINGLE n 1.089 0.0100 0.981 0.0166 -S1V C6 H5 SINGLE n 1.089 0.0100 0.981 0.0166 -S1V C7 H6 SINGLE n 1.089 0.0100 0.983 0.0130 -S1V C7 H7 SINGLE n 1.089 0.0100 0.983 0.0130 -S1V C1 H8 SINGLE n 1.089 0.0100 0.968 0.0151 -S1V C1 H9 SINGLE n 1.089 0.0100 0.968 0.0151 -S1V C1 H10 SINGLE n 1.089 0.0100 0.968 0.0151 -S1V C3 H11 SINGLE n 1.089 0.0100 0.983 0.0130 -S1V C3 H12 SINGLE n 1.089 0.0100 0.983 0.0130 +S1V C2 O1 DOUBLE n 1.223 0.0100 1.223 0.0100 +S1V C1 C2 SINGLE n 1.508 0.0100 1.508 0.0100 +S1V N1 C2 SINGLE n 1.345 0.0100 1.345 0.0100 +S1V N1 C3 SINGLE n 1.465 0.0100 1.465 0.0100 +S1V C4 C3 SINGLE n 1.514 0.0200 1.514 0.0200 +S1V N1 C7 SINGLE n 1.465 0.0100 1.465 0.0100 +S1V C4 C5 SINGLE n 1.528 0.0100 1.528 0.0100 +S1V C8 N2 TRIPLE n 1.141 0.0100 1.141 0.0100 +S1V C5 C8 SINGLE n 1.475 0.0100 1.475 0.0100 +S1V C6 C7 SINGLE n 1.514 0.0200 1.514 0.0200 +S1V C5 C6 SINGLE n 1.528 0.0100 1.528 0.0100 +S1V C4 H1 SINGLE n 1.092 0.0100 0.981 0.0162 +S1V C4 H2 SINGLE n 1.092 0.0100 0.981 0.0162 +S1V C5 H3 SINGLE n 1.092 0.0100 0.993 0.0200 +S1V C6 H4 SINGLE n 1.092 0.0100 0.981 0.0162 +S1V C6 H5 SINGLE n 1.092 0.0100 0.981 0.0162 +S1V C7 H6 SINGLE n 1.092 0.0100 0.984 0.0128 +S1V C7 H7 SINGLE n 1.092 0.0100 0.984 0.0128 +S1V C1 H8 SINGLE n 1.092 0.0100 0.969 0.0158 +S1V C1 H9 SINGLE n 1.092 0.0100 0.969 0.0158 +S1V C1 H10 SINGLE n 1.092 0.0100 0.969 0.0158 +S1V C3 H11 SINGLE n 1.092 0.0100 0.984 0.0128 +S1V C3 H12 SINGLE n 1.092 0.0100 0.984 0.0128 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -84,49 +113,50 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -S1V C2 N1 C3 123.243 3.00 -S1V C2 N1 C7 123.243 3.00 -S1V C3 N1 C7 113.515 1.50 -S1V C3 C4 C5 111.258 1.50 -S1V C3 C4 H1 109.101 1.50 -S1V C3 C4 H2 109.101 1.50 -S1V C5 C4 H1 109.246 1.50 -S1V C5 C4 H2 109.246 1.50 -S1V H1 C4 H2 107.890 1.50 -S1V C4 C5 C8 110.604 1.50 -S1V C4 C5 C6 110.851 1.50 -S1V C4 C5 H3 108.054 1.50 -S1V C8 C5 C6 110.604 1.50 -S1V C8 C5 H3 107.673 1.50 -S1V C6 C5 H3 108.054 1.50 -S1V C7 C6 C5 111.258 1.50 -S1V C7 C6 H4 109.101 1.50 -S1V C7 C6 H5 109.101 1.50 -S1V C5 C6 H4 109.246 1.50 -S1V C5 C6 H5 109.246 1.50 -S1V H4 C6 H5 107.890 1.50 -S1V N1 C7 C6 110.373 1.50 -S1V N1 C7 H6 109.413 1.50 -S1V N1 C7 H7 109.413 1.50 -S1V C6 C7 H6 109.668 1.50 -S1V C6 C7 H7 109.668 1.50 -S1V H6 C7 H7 108.159 1.50 -S1V N2 C8 C5 177.116 1.87 -S1V C2 C1 H8 109.694 1.50 -S1V C2 C1 H9 109.694 1.50 -S1V C2 C1 H10 109.694 1.50 -S1V H8 C1 H9 109.352 1.50 -S1V H8 C1 H10 109.352 1.50 -S1V H9 C1 H10 109.352 1.50 -S1V O1 C2 C1 120.838 1.50 -S1V O1 C2 N1 120.940 1.50 -S1V C1 C2 N1 118.222 1.50 -S1V N1 C3 C4 110.373 1.50 -S1V N1 C3 H11 109.413 1.50 -S1V N1 C3 H12 109.413 1.50 -S1V C4 C3 H11 109.668 1.50 -S1V C4 C3 H12 109.668 1.50 -S1V H11 C3 H12 108.159 1.50 +S1V C2 N1 C3 122.856 3.00 +S1V C2 N1 C7 122.856 3.00 +S1V C3 N1 C7 114.287 1.50 +S1V C3 C4 C5 111.210 1.50 +S1V C3 C4 H1 109.170 1.50 +S1V C3 C4 H2 109.170 1.50 +S1V C5 C4 H1 108.825 3.00 +S1V C5 C4 H2 108.825 3.00 +S1V H1 C4 H2 107.941 1.50 +S1V C4 C5 C8 111.049 1.50 +S1V C4 C5 C6 110.359 1.50 +S1V C4 C5 H3 109.159 3.00 +S1V C8 C5 C6 111.049 1.50 +S1V C8 C5 H3 107.981 2.26 +S1V C6 C5 H3 109.159 3.00 +S1V C7 C6 C5 111.210 1.50 +S1V C7 C6 H4 109.170 1.50 +S1V C7 C6 H5 109.170 1.50 +S1V C5 C6 H4 108.825 3.00 +S1V C5 C6 H5 108.825 3.00 +S1V H4 C6 H5 107.941 1.50 +S1V N1 C7 C6 110.264 1.50 +S1V N1 C7 H6 109.511 1.50 +S1V N1 C7 H7 109.511 1.50 +S1V C6 C7 H6 109.691 1.50 +S1V C6 C7 H7 109.691 1.50 +S1V H6 C7 H7 108.220 1.50 +S1V N2 C8 C5 180.000 3.00 +S1V C2 C1 H8 109.641 1.50 +S1V C2 C1 H9 109.641 1.50 +S1V C2 C1 H10 109.641 1.50 +S1V H8 C1 H9 109.357 1.50 +S1V H8 C1 H10 109.357 1.50 +S1V H9 C1 H10 109.357 1.50 +S1V O1 C2 C1 120.834 1.50 +S1V O1 C2 N1 121.061 1.50 +S1V C1 C2 N1 118.105 1.50 +S1V N1 C3 C4 110.264 1.50 +S1V N1 C3 H11 109.511 1.50 +S1V N1 C3 H12 109.511 1.50 +S1V C4 C3 H11 109.691 1.50 +S1V C4 C3 H12 109.691 1.50 +S1V H11 C3 H12 108.220 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -137,14 +167,15 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -S1V sp2_sp3_16 C2 N1 C7 C6 180.000 10.0 6 -S1V sp2_sp2_3 O1 C2 N1 C3 0.000 5.0 2 -S1V sp2_sp3_4 C2 N1 C3 C4 180.000 10.0 6 -S1V sp3_sp3_12 C3 C4 C5 C8 -60.000 10.0 3 -S1V sp3_sp3_1 N1 C3 C4 C5 -60.000 10.0 3 -S1V sp3_sp3_22 C8 C5 C6 C7 180.000 10.0 3 -S1V sp3_sp3_28 C5 C6 C7 N1 60.000 10.0 3 -S1V sp2_sp3_7 O1 C2 C1 H8 0.000 10.0 6 +S1V sp2_sp3_1 C2 N1 C7 C6 180.000 20.0 6 +S1V sp2_sp2_1 O1 C2 N1 C3 0.000 5.0 2 +S1V sp2_sp3_2 C2 N1 C3 C4 180.000 20.0 6 +S1V sp3_sp3_1 C3 C4 C5 C8 -60.000 10.0 3 +S1V sp3_sp3_2 N1 C3 C4 C5 -60.000 10.0 3 +S1V sp3_sp3_3 C8 C5 C6 C7 180.000 10.0 3 +S1V sp3_sp3_4 C5 C6 C7 N1 60.000 10.0 3 +S1V sp2_sp3_3 O1 C2 C1 H8 0.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -153,38 +184,53 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -S1V chir_1 C5 C8 C4 C6 both +S1V chir_1 C5 C8 C4 C6 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -S1V plan-1 C2 0.020 -S1V plan-1 C3 0.020 -S1V plan-1 C7 0.020 -S1V plan-1 N1 0.020 -S1V plan-2 C1 0.020 -S1V plan-2 C2 0.020 -S1V plan-2 N1 0.020 -S1V plan-2 O1 0.020 +S1V plan-1 C2 0.020 +S1V plan-1 C3 0.020 +S1V plan-1 C7 0.020 +S1V plan-1 N1 0.020 +S1V plan-2 C1 0.020 +S1V plan-2 C2 0.020 +S1V plan-2 N1 0.020 +S1V plan-2 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +S1V ring-1 N1 NO +S1V ring-1 C4 NO +S1V ring-1 C5 NO +S1V ring-1 C6 NO +S1V ring-1 C7 NO +S1V ring-1 C3 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -S1V InChI InChI 1.03 InChI=1S/C8H12N2O/c1-7(11)10-4-2-8(6-9)3-5-10/h8H,2-5H2,1H3 -S1V InChIKey InChI 1.03 NFDGRMQIOHRQHF-UHFFFAOYSA-N -S1V SMILES_CANONICAL CACTVS 3.385 CC(=O)N1CCC(CC1)C#N -S1V SMILES CACTVS 3.385 CC(=O)N1CCC(CC1)C#N -S1V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CC(=O)N1CCC(CC1)C#N -S1V SMILES "OpenEye OEToolkits" 2.0.6 CC(=O)N1CCC(CC1)C#N +S1V InChI InChI 1.03 "InChI=1S/C8H12N2O/c1-7(11)10-4-2-8(6-9)3-5-10/h8H,2-5H2,1H3" +S1V InChIKey InChI 1.03 NFDGRMQIOHRQHF-UHFFFAOYSA-N +S1V SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1CCC(CC1)C#N" +S1V SMILES CACTVS 3.385 "CC(=O)N1CCC(CC1)C#N" +S1V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCC(CC1)C#N" +S1V SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCC(CC1)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -S1V acedrg 243 "dictionary generator" -S1V acedrg_database 11 "data source" -S1V rdkit 2017.03.2 "Chemoinformatics tool" -S1V refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +S1V acedrg 326 "dictionary generator" +S1V acedrg_database 12 "data source" +S1V rdkit 2023.03.3 "Chemoinformatics tool" +S1V servalcat 0.4.120 'optimization tool' diff --git a/s/S30.cif b/s/S30.cif index 2cca16820..2947c863a 100644 --- a/s/S30.cif +++ b/s/S30.cif @@ -7,143 +7,204 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -S30 S30 2-{[4-amino-3-(3-hydroxyprop-1-yn-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one NON-POLYMER 55 34 . +S30 S30 "2-{[4-amino-3-(3-hydroxyprop-1-yn-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one" NON-POLYMER 55 34 . data_comp_S30 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -S30 CAT C CH3 0 -3.937 -1.100 24.201 -S30 CAL C CR6 0 -4.551 -2.098 23.270 -S30 CAM C CR16 0 -4.501 -3.455 23.597 -S30 CAE C CR16 0 -5.050 -4.416 22.769 -S30 CAD C CR16 0 -5.661 -4.041 21.591 -S30 CAC C CR16 0 -5.721 -2.704 21.244 -S30 CAK C CR6 0 -5.170 -1.729 22.073 -S30 NAJ N NR6 0 -5.264 -0.330 21.653 -S30 CAI C CR6 0 -4.126 0.216 21.010 -S30 OAB O O 0 -3.137 -0.481 20.842 -S30 CAH C CR66 0 -4.232 1.615 20.589 -S30 CAG C CR6 0 -3.166 2.360 19.912 -S30 CAA C CH3 0 -1.824 1.762 19.570 -S30 CAF C CR16 0 -3.402 3.680 19.569 -S30 CAN C CR16 0 -4.621 4.325 19.847 -S30 CAO C CR16 0 -5.624 3.648 20.476 -S30 CAP C CR66 0 -5.456 2.297 20.857 -S30 NAQ N NRD6 0 -6.523 1.662 21.494 -S30 CAR C CR6 0 -6.425 0.424 21.865 -S30 CAS C CH2 0 -7.644 -0.149 22.558 -S30 NAV N NR5 0 -8.197 0.790 23.521 -S30 NAU N NRD5 0 -9.388 1.423 23.279 -S30 C6 C CR56 0 -7.667 1.210 24.688 -S30 N1 N NRD6 0 -6.506 0.826 25.261 -S30 C2 C CR16 0 -6.282 1.427 26.430 -S30 N3 N NRD6 0 -7.043 2.327 27.072 -S30 C4 C CR6 0 -8.204 2.709 26.494 -S30 NBE N NH2 0 -8.957 3.608 27.143 -S30 C5 C CR56 0 -8.572 2.148 25.242 -S30 CAZ C CR5 0 -9.624 2.238 24.322 -S30 CBD C CSP 0 -10.793 3.049 24.408 -S30 CBF C CSP 0 -11.732 3.784 24.443 -S30 CBG C CH2 0 -12.851 4.724 24.531 -S30 OBH O OH1 0 -12.995 5.208 25.855 -S30 HAT1 H H 0 -4.284 -0.213 24.022 -S30 HAT2 H H 0 -2.973 -1.096 24.084 -S30 HAT3 H H 0 -4.145 -1.343 25.118 -S30 HAM H H 0 -4.085 -3.719 24.401 -S30 HAE H H 0 -5.007 -5.328 23.010 -S30 HAD H H 0 -6.036 -4.696 21.025 -S30 HAC H H 0 -6.136 -2.444 20.443 -S30 HAA1 H H 0 -1.264 2.422 19.127 -S30 HAA2 H H 0 -1.945 1.001 18.977 -S30 HAA3 H H 0 -1.380 1.466 20.384 -S30 HAF H H 0 -2.719 4.164 19.133 -S30 HAN H H 0 -4.746 5.224 19.600 -S30 HAO H H 0 -6.440 4.082 20.662 -S30 HAS1 H H 0 -7.411 -0.973 23.026 -S30 HAS2 H H 0 -8.325 -0.361 21.887 -S30 H2 H H 0 -5.479 1.186 26.866 -S30 HBE1 H H 0 -9.817 3.652 26.986 -S30 HBE2 H H 0 -8.585 4.149 27.727 -S30 HBG1 H H 0 -13.686 4.271 24.254 -S30 HBG2 H H 0 -12.691 5.486 23.919 -S30 HBH H H 0 -13.642 5.755 25.880 +S30 CAT CAT C CH3 0 -4.794 2.117 23.456 +S30 CAL CAL C CR6 0 -4.497 0.701 23.885 +S30 CAM CAM C CR16 0 -3.873 0.484 25.121 +S30 CAE CAE C CR16 0 -3.618 -0.782 25.595 +S30 CAD CAD C CR16 0 -4.020 -1.873 24.870 +S30 CAC CAC C CR16 0 -4.665 -1.692 23.666 +S30 CAK CAK C CR6 0 -4.998 -0.414 23.204 +S30 NAJ NAJ N NH0 0 -5.620 -0.312 21.879 +S30 CAI CAI C CR6 0 -4.803 0.117 20.806 +S30 OAB OAB O O 0 -3.607 0.270 20.996 +S30 CAH CAH C CR66 0 -5.460 0.242 19.484 +S30 CAG CAG C CR6 0 -4.781 0.617 18.241 +S30 CAA CAA C CH3 0 -3.306 0.923 18.120 +S30 CAF CAF C CR16 0 -5.526 0.704 17.086 +S30 CAN CAN C CR16 0 -6.904 0.447 17.056 +S30 CAO CAO C CR16 0 -7.553 0.102 18.203 +S30 CAP CAP C CR66 0 -6.854 -0.009 19.423 +S30 NAQ NAQ N N20 0 -7.587 -0.370 20.547 +S30 CAR CAR C CR6 0 -6.994 -0.500 21.717 +S30 CAS CAS C CH2 0 -7.900 -0.892 22.863 +S30 NAV NAV N NH0 0 -8.102 0.168 23.842 +S30 NAU NAU N N20 0 -8.683 1.348 23.467 +S30 C6 C6 C CR56 0 -7.795 0.190 25.170 +S30 N1 N1 N N20 0 -7.214 -0.792 25.894 +S30 C2 C2 C CR16 0 -7.054 -0.444 27.167 +S30 N3 N3 N N20 0 -7.381 0.699 27.783 +S30 C4 C4 C CR6 0 -7.959 1.673 27.052 +S30 NBE NBE N NH2 0 -8.283 2.815 27.677 +S30 C5 C5 C CR56 0 -8.195 1.445 25.672 +S30 CAZ CAZ C CR5 0 -8.739 2.125 24.575 +S30 CBD CBD C CSP 0 -9.286 3.438 24.565 +S30 CBF CBF C CSP 0 -9.745 4.542 24.555 +S30 CBG CBG C CH2 0 -10.307 5.894 24.543 +S30 OBH OBH O OH1 0 -9.899 6.620 25.673 +S30 HAT1 HAT1 H H 0 -4.499 2.255 22.542 +S30 HAT2 HAT2 H H 0 -4.331 2.748 24.033 +S30 HAT3 HAT3 H H 0 -5.750 2.279 23.510 +S30 HAM HAM H H 0 -3.591 1.226 25.631 +S30 HAE HAE H H 0 -3.169 -0.898 26.417 +S30 HAD HAD H H 0 -3.847 -2.743 25.191 +S30 HAC HAC H H 0 -4.949 -2.440 23.174 +S30 HAA1 HAA1 H H 0 -3.048 1.022 17.189 +S30 HAA2 HAA2 H H 0 -2.790 0.199 18.505 +S30 HAA3 HAA3 H H 0 -3.102 1.745 18.593 +S30 HAF HAF H H 0 -5.092 0.943 16.286 +S30 HAN HAN H H 0 -7.378 0.514 16.251 +S30 HAO HAO H H 0 -8.480 -0.074 18.183 +S30 HAS1 HAS1 H H 0 -7.531 -1.679 23.313 +S30 HAS2 HAS2 H H 0 -8.775 -1.148 22.501 +S30 H2 H2 H H 0 -6.651 -1.099 27.718 +S30 HBE1 HBE1 H H 0 -8.118 2.910 28.537 +S30 HBE2 HBE2 H H 0 -8.661 3.475 27.241 +S30 HBG1 HBG1 H H 0 -11.297 5.840 24.525 +S30 HBG2 HBG2 H H 0 -10.013 6.367 23.723 +S30 HBH HBH H H 0 -10.248 7.388 25.617 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +S30 CAT C(C[6a]C[6a]2)(H)3 +S30 CAL C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(CH3){2|H<1>,3|C<3>} +S30 CAM C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +S30 CAE C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +S30 CAD C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +S30 CAC C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +S30 CAK C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(N[6a]C[6a]2){1|C<4>,1|N<2>,1|O<1>,2|C<3>,2|H<1>} +S30 NAJ N[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(C[6a]N[6a]C){1|C<4>,1|H<1>,4|C<3>} +S30 CAI C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O){1|N<2>,2|C<4>,4|C<3>} +S30 OAB O(C[6a]C[6a,6a]N[6a]) +S30 CAH C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]C)(C[6a]N[6a]O){2|H<1>,3|C<3>} +S30 CAG C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CH3){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<1>} +S30 CAA C(C[6a]C[6a,6a]C[6a])(H)3 +S30 CAF C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +S30 CAN C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<2>} +S30 CAO C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +S30 CAP C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>} +S30 NAQ N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]C){1|H<1>,4|C<3>} +S30 CAR C[6a](N[6a]C[6a,6a])(N[6a]C[6a]2)(CN[5a]HH){1|O<1>,4|C<3>} +S30 CAS C(N[5a]C[5a,6a]N[5a])(C[6a]N[6a]2)(H)2 +S30 NAV N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(CC[6a]HH){1|C<2>,2|C<3>} +S30 NAU N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C){1|C<3>,1|N<2>} +S30 C6 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a]C)(N[6a]C[6a]){1|C<2>,1|H<1>,1|N<2>,1|N<3>} +S30 N1 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +S30 C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +S30 N3 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){2|C<3>} +S30 C4 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NHH){1|C<2>,1|H<1>,1|N<3>,2|N<2>} +S30 NBE N(C[6a]C[5a,6a]N[6a])(H)2 +S30 C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]N[6a]N){1|C<3>,1|C<4>} +S30 CAZ C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC){1|C<4>,1|N<3>,2|N<2>} +S30 CBD C(C[5a]C[5a,6a]N[5a])(CC) +S30 CBF C(CC[5a])(CHHO) +S30 CBG C(CC)(OH)(H)2 +S30 OBH O(CCHH)(H) +S30 HAT1 H(CC[6a]HH) +S30 HAT2 H(CC[6a]HH) +S30 HAT3 H(CC[6a]HH) +S30 HAM H(C[6a]C[6a]2) +S30 HAE H(C[6a]C[6a]2) +S30 HAD H(C[6a]C[6a]2) +S30 HAC H(C[6a]C[6a]2) +S30 HAA1 H(CC[6a]HH) +S30 HAA2 H(CC[6a]HH) +S30 HAA3 H(CC[6a]HH) +S30 HAF H(C[6a]C[6a]2) +S30 HAN H(C[6a]C[6a]2) +S30 HAO H(C[6a]C[6a,6a]C[6a]) +S30 HAS1 H(CC[6a]N[5a]H) +S30 HAS2 H(CC[6a]N[5a]H) +S30 H2 H(C[6a]N[6a]2) +S30 HBE1 H(NC[6a]H) +S30 HBE2 H(NC[6a]H) +S30 HBG1 H(CCHO) +S30 HBG2 H(CCHO) +S30 HBH H(OC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -S30 CAT CAL SINGLE n 1.488 0.0200 1.488 0.0200 -S30 CAL CAM DOUBLE y 1.392 0.0100 1.392 0.0100 -S30 CAL CAK SINGLE y 1.388 0.0100 1.388 0.0100 -S30 CAM CAE SINGLE y 1.379 0.0111 1.379 0.0111 -S30 CAE CAD DOUBLE y 1.377 0.0106 1.377 0.0106 -S30 CAD CAC SINGLE y 1.381 0.0100 1.381 0.0100 -S30 CAC CAK DOUBLE y 1.389 0.0106 1.389 0.0106 -S30 CAK NAJ SINGLE n 1.458 0.0100 1.458 0.0100 -S30 NAJ CAI SINGLE y 1.408 0.0100 1.408 0.0100 -S30 NAJ CAR SINGLE y 1.389 0.0100 1.389 0.0100 -S30 CAI OAB DOUBLE n 1.220 0.0100 1.220 0.0100 -S30 CAI CAH SINGLE y 1.458 0.0100 1.458 0.0100 -S30 CAH CAG DOUBLE y 1.432 0.0200 1.432 0.0200 -S30 CAH CAP SINGLE y 1.421 0.0100 1.421 0.0100 -S30 CAG CAA SINGLE n 1.502 0.0139 1.502 0.0139 -S30 CAG CAF SINGLE y 1.372 0.0174 1.372 0.0174 -S30 CAF CAN DOUBLE y 1.406 0.0125 1.406 0.0125 -S30 CAN CAO SINGLE y 1.362 0.0100 1.362 0.0100 -S30 CAO CAP DOUBLE y 1.410 0.0100 1.410 0.0100 -S30 CAP NAQ SINGLE y 1.394 0.0100 1.394 0.0100 -S30 NAQ CAR DOUBLE y 1.292 0.0100 1.292 0.0100 -S30 CAR CAS SINGLE n 1.509 0.0100 1.509 0.0100 -S30 CAS NAV SINGLE n 1.453 0.0100 1.453 0.0100 -S30 NAV NAU SINGLE y 1.368 0.0100 1.368 0.0100 -S30 NAV C6 SINGLE y 1.350 0.0100 1.350 0.0100 -S30 NAU CAZ DOUBLE y 1.333 0.0200 1.333 0.0200 -S30 C6 N1 DOUBLE y 1.346 0.0133 1.346 0.0133 -S30 C6 C5 SINGLE y 1.417 0.0153 1.417 0.0153 -S30 N1 C2 SINGLE y 1.330 0.0100 1.330 0.0100 -S30 C2 N3 DOUBLE y 1.339 0.0100 1.339 0.0100 -S30 N3 C4 SINGLE y 1.347 0.0100 1.347 0.0100 -S30 C4 NBE SINGLE n 1.339 0.0100 1.339 0.0100 -S30 C4 C5 DOUBLE y 1.415 0.0101 1.415 0.0101 -S30 C5 CAZ SINGLE y 1.401 0.0200 1.401 0.0200 -S30 CAZ CBD SINGLE n 1.425 0.0114 1.425 0.0114 -S30 CBD CBF TRIPLE n 1.192 0.0100 1.192 0.0100 -S30 CBF CBG SINGLE n 1.464 0.0100 1.464 0.0100 -S30 CBG OBH SINGLE n 1.417 0.0200 1.417 0.0200 -S30 CAT HAT1 SINGLE n 1.089 0.0100 0.971 0.0135 -S30 CAT HAT2 SINGLE n 1.089 0.0100 0.971 0.0135 -S30 CAT HAT3 SINGLE n 1.089 0.0100 0.971 0.0135 -S30 CAM HAM SINGLE n 1.082 0.0130 0.943 0.0173 -S30 CAE HAE SINGLE n 1.082 0.0130 0.944 0.0175 -S30 CAD HAD SINGLE n 1.082 0.0130 0.943 0.0172 -S30 CAC HAC SINGLE n 1.082 0.0130 0.938 0.0100 -S30 CAA HAA1 SINGLE n 1.089 0.0100 0.973 0.0200 -S30 CAA HAA2 SINGLE n 1.089 0.0100 0.973 0.0200 -S30 CAA HAA3 SINGLE n 1.089 0.0100 0.973 0.0200 -S30 CAF HAF SINGLE n 1.082 0.0130 0.944 0.0200 -S30 CAN HAN SINGLE n 1.082 0.0130 0.940 0.0121 -S30 CAO HAO SINGLE n 1.082 0.0130 0.943 0.0197 -S30 CAS HAS1 SINGLE n 1.089 0.0100 0.979 0.0148 -S30 CAS HAS2 SINGLE n 1.089 0.0100 0.979 0.0148 -S30 C2 H2 SINGLE n 1.082 0.0130 0.945 0.0200 -S30 NBE HBE1 SINGLE n 1.016 0.0100 0.877 0.0200 -S30 NBE HBE2 SINGLE n 1.016 0.0100 0.877 0.0200 -S30 CBG HBG1 SINGLE n 1.089 0.0100 0.990 0.0100 -S30 CBG HBG2 SINGLE n 1.089 0.0100 0.990 0.0100 -S30 OBH HBH SINGLE n 0.970 0.0120 0.848 0.0200 +S30 CAT CAL SINGLE n 1.488 0.0200 1.488 0.0200 +S30 CAL CAM DOUBLE y 1.397 0.0100 1.397 0.0100 +S30 CAL CAK SINGLE y 1.388 0.0100 1.388 0.0100 +S30 CAM CAE SINGLE y 1.380 0.0136 1.380 0.0136 +S30 CAE CAD DOUBLE y 1.377 0.0123 1.377 0.0123 +S30 CAD CAC SINGLE y 1.381 0.0100 1.381 0.0100 +S30 CAC CAK DOUBLE y 1.395 0.0100 1.395 0.0100 +S30 CAK NAJ SINGLE n 1.458 0.0100 1.458 0.0100 +S30 NAJ CAI SINGLE y 1.408 0.0100 1.408 0.0100 +S30 NAJ CAR SINGLE y 1.388 0.0100 1.388 0.0100 +S30 CAI OAB DOUBLE n 1.220 0.0100 1.220 0.0100 +S30 CAI CAH SINGLE y 1.472 0.0136 1.472 0.0136 +S30 CAH CAG DOUBLE y 1.443 0.0166 1.443 0.0166 +S30 CAH CAP SINGLE y 1.415 0.0128 1.415 0.0128 +S30 CAG CAA SINGLE n 1.501 0.0141 1.501 0.0141 +S30 CAG CAF SINGLE y 1.373 0.0152 1.373 0.0152 +S30 CAF CAN DOUBLE y 1.407 0.0130 1.407 0.0130 +S30 CAN CAO SINGLE y 1.365 0.0100 1.365 0.0100 +S30 CAO CAP DOUBLE y 1.410 0.0100 1.410 0.0100 +S30 CAP NAQ SINGLE y 1.391 0.0100 1.391 0.0100 +S30 NAQ CAR DOUBLE y 1.317 0.0143 1.317 0.0143 +S30 CAR CAS SINGLE n 1.508 0.0100 1.508 0.0100 +S30 CAS NAV SINGLE n 1.456 0.0100 1.456 0.0100 +S30 NAV NAU SINGLE y 1.367 0.0100 1.367 0.0100 +S30 NAV C6 SINGLE y 1.363 0.0195 1.363 0.0195 +S30 NAU CAZ DOUBLE y 1.352 0.0200 1.352 0.0200 +S30 C6 N1 DOUBLE y 1.351 0.0117 1.351 0.0117 +S30 C6 C5 SINGLE y 1.410 0.0129 1.410 0.0129 +S30 N1 C2 SINGLE y 1.329 0.0100 1.329 0.0100 +S30 C2 N3 DOUBLE y 1.339 0.0100 1.339 0.0100 +S30 N3 C4 SINGLE y 1.348 0.0100 1.348 0.0100 +S30 C4 NBE SINGLE n 1.339 0.0104 1.339 0.0104 +S30 C4 C5 DOUBLE y 1.416 0.0115 1.416 0.0115 +S30 C5 CAZ SINGLE y 1.399 0.0100 1.399 0.0100 +S30 CAZ CBD SINGLE n 1.422 0.0100 1.422 0.0100 +S30 CBD CBF TRIPLE n 1.196 0.0100 1.196 0.0100 +S30 CBF CBG SINGLE n 1.464 0.0100 1.464 0.0100 +S30 CBG OBH SINGLE n 1.404 0.0200 1.404 0.0200 +S30 CAT HAT1 SINGLE n 1.092 0.0100 0.972 0.0144 +S30 CAT HAT2 SINGLE n 1.092 0.0100 0.972 0.0144 +S30 CAT HAT3 SINGLE n 1.092 0.0100 0.972 0.0144 +S30 CAM HAM SINGLE n 1.085 0.0150 0.944 0.0143 +S30 CAE HAE SINGLE n 1.085 0.0150 0.944 0.0180 +S30 CAD HAD SINGLE n 1.085 0.0150 0.943 0.0182 +S30 CAC HAC SINGLE n 1.085 0.0150 0.939 0.0101 +S30 CAA HAA1 SINGLE n 1.092 0.0100 0.970 0.0185 +S30 CAA HAA2 SINGLE n 1.092 0.0100 0.970 0.0185 +S30 CAA HAA3 SINGLE n 1.092 0.0100 0.970 0.0185 +S30 CAF HAF SINGLE n 1.085 0.0150 0.942 0.0100 +S30 CAN HAN SINGLE n 1.085 0.0150 0.936 0.0106 +S30 CAO HAO SINGLE n 1.085 0.0150 0.944 0.0200 +S30 CAS HAS1 SINGLE n 1.092 0.0100 0.980 0.0136 +S30 CAS HAS2 SINGLE n 1.092 0.0100 0.980 0.0136 +S30 C2 H2 SINGLE n 1.085 0.0150 0.946 0.0200 +S30 NBE HBE1 SINGLE n 1.013 0.0120 0.880 0.0200 +S30 NBE HBE2 SINGLE n 1.013 0.0120 0.880 0.0200 +S30 CBG HBG1 SINGLE n 1.092 0.0100 0.991 0.0199 +S30 CBG HBG2 SINGLE n 1.092 0.0100 0.991 0.0199 +S30 OBH HBH SINGLE n 0.972 0.0180 0.846 0.0200 loop_ _chem_comp_angle.comp_id @@ -152,103 +213,103 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -S30 CAL CAT HAT1 109.719 1.50 -S30 CAL CAT HAT2 109.719 1.50 -S30 CAL CAT HAT3 109.719 1.50 -S30 HAT1 CAT HAT2 109.348 1.50 -S30 HAT1 CAT HAT3 109.348 1.50 -S30 HAT2 CAT HAT3 109.348 1.50 -S30 CAT CAL CAM 120.443 1.50 -S30 CAT CAL CAK 121.567 1.50 -S30 CAM CAL CAK 117.990 1.50 -S30 CAL CAM CAE 121.061 1.50 -S30 CAL CAM HAM 119.293 1.50 -S30 CAE CAM HAM 119.646 1.50 -S30 CAM CAE CAD 120.303 1.50 -S30 CAM CAE HAE 119.803 1.50 -S30 CAD CAE HAE 119.894 1.50 -S30 CAE CAD CAC 120.254 1.50 -S30 CAE CAD HAD 119.763 1.50 -S30 CAC CAD HAD 119.983 1.50 -S30 CAD CAC CAK 120.490 1.50 -S30 CAD CAC HAC 120.146 1.50 -S30 CAK CAC HAC 119.364 1.50 -S30 CAL CAK CAC 119.901 1.61 -S30 CAL CAK NAJ 120.729 1.83 -S30 CAC CAK NAJ 119.369 1.50 -S30 CAK NAJ CAI 117.352 1.50 -S30 CAK NAJ CAR 120.917 1.50 -S30 CAI NAJ CAR 121.731 1.50 -S30 NAJ CAI OAB 119.945 1.50 -S30 NAJ CAI CAH 115.978 1.50 -S30 OAB CAI CAH 124.076 1.50 -S30 CAI CAH CAG 122.218 1.78 -S30 CAI CAH CAP 119.416 1.50 -S30 CAG CAH CAP 118.366 1.50 -S30 CAH CAG CAA 121.802 1.70 -S30 CAH CAG CAF 119.072 1.50 -S30 CAA CAG CAF 119.125 2.26 -S30 CAG CAA HAA1 109.769 1.50 -S30 CAG CAA HAA2 109.769 1.50 -S30 CAG CAA HAA3 109.769 1.50 -S30 HAA1 CAA HAA2 109.180 1.50 -S30 HAA1 CAA HAA3 109.180 1.50 -S30 HAA2 CAA HAA3 109.180 1.50 -S30 CAG CAF CAN 122.776 1.50 -S30 CAG CAF HAF 118.325 1.54 -S30 CAN CAF HAF 118.899 1.50 -S30 CAF CAN CAO 120.151 1.50 -S30 CAF CAN HAN 120.052 1.50 -S30 CAO CAN HAN 119.797 1.50 -S30 CAN CAO CAP 120.243 1.50 -S30 CAN CAO HAO 120.162 1.50 -S30 CAP CAO HAO 119.594 1.50 -S30 CAH CAP CAO 119.391 1.50 -S30 CAH CAP NAQ 121.856 1.50 -S30 CAO CAP NAQ 118.753 1.50 -S30 CAP NAQ CAR 118.359 1.50 -S30 NAJ CAR NAQ 122.660 1.50 -S30 NAJ CAR CAS 118.903 2.34 -S30 NAQ CAR CAS 118.437 1.50 -S30 CAR CAS NAV 112.656 1.66 -S30 CAR CAS HAS1 108.881 1.50 -S30 CAR CAS HAS2 108.881 1.50 -S30 NAV CAS HAS1 108.765 1.50 -S30 NAV CAS HAS2 108.765 1.50 -S30 HAS1 CAS HAS2 107.891 1.50 -S30 CAS NAV NAU 120.319 1.71 -S30 CAS NAV C6 129.297 1.50 -S30 NAU NAV C6 110.384 1.50 -S30 NAV NAU CAZ 106.055 1.50 -S30 NAV C6 N1 127.729 1.50 -S30 NAV C6 C5 107.536 1.50 -S30 N1 C6 C5 124.736 1.50 -S30 C6 N1 C2 112.952 1.50 -S30 N1 C2 N3 129.071 1.50 -S30 N1 C2 H2 115.486 1.50 -S30 N3 C2 H2 115.443 1.50 -S30 C2 N3 C4 117.843 1.50 -S30 N3 C4 NBE 118.008 1.50 -S30 N3 C4 C5 118.977 1.50 -S30 NBE C4 C5 123.015 1.50 -S30 C4 NBE HBE1 119.737 1.50 -S30 C4 NBE HBE2 119.737 1.50 -S30 HBE1 NBE HBE2 120.527 1.88 -S30 C6 C5 C4 116.421 1.50 -S30 C6 C5 CAZ 106.470 1.50 -S30 C4 C5 CAZ 137.109 2.28 -S30 NAU CAZ C5 109.555 1.50 -S30 NAU CAZ CBD 122.480 1.64 -S30 C5 CAZ CBD 127.965 1.71 -S30 CAZ CBD CBF 177.524 1.50 -S30 CBD CBF CBG 180.000 3.00 -S30 CBF CBG OBH 109.984 1.89 -S30 CBF CBG HBG1 109.370 1.50 -S30 CBF CBG HBG2 109.370 1.50 -S30 OBH CBG HBG1 109.175 1.50 -S30 OBH CBG HBG2 109.175 1.50 -S30 HBG1 CBG HBG2 108.291 1.50 -S30 CBG OBH HBH 109.016 3.00 +S30 CAL CAT HAT1 109.674 1.50 +S30 CAL CAT HAT2 109.674 1.50 +S30 CAL CAT HAT3 109.674 1.50 +S30 HAT1 CAT HAT2 109.334 1.91 +S30 HAT1 CAT HAT3 109.334 1.91 +S30 HAT2 CAT HAT3 109.334 1.91 +S30 CAT CAL CAM 120.918 1.50 +S30 CAT CAL CAK 121.716 1.50 +S30 CAM CAL CAK 117.366 1.50 +S30 CAL CAM CAE 121.224 1.50 +S30 CAL CAM HAM 119.414 1.50 +S30 CAE CAM HAM 119.362 1.50 +S30 CAM CAE CAD 120.448 1.50 +S30 CAM CAE HAE 119.721 1.50 +S30 CAD CAE HAE 119.831 1.50 +S30 CAE CAD CAC 120.462 1.50 +S30 CAE CAD HAD 119.657 1.50 +S30 CAC CAD HAD 119.881 1.50 +S30 CAD CAC CAK 120.640 1.50 +S30 CAD CAC HAC 120.044 1.50 +S30 CAK CAC HAC 119.316 1.50 +S30 CAL CAK CAC 119.861 3.00 +S30 CAL CAK NAJ 120.100 1.50 +S30 CAC CAK NAJ 120.039 1.50 +S30 CAK NAJ CAI 117.420 1.79 +S30 CAK NAJ CAR 120.693 1.50 +S30 CAI NAJ CAR 121.886 1.50 +S30 NAJ CAI OAB 120.086 1.50 +S30 NAJ CAI CAH 115.917 1.50 +S30 OAB CAI CAH 123.997 1.50 +S30 CAI CAH CAG 122.107 2.97 +S30 CAI CAH CAP 119.416 1.50 +S30 CAG CAH CAP 118.477 1.50 +S30 CAH CAG CAA 121.648 2.86 +S30 CAH CAG CAF 119.164 1.50 +S30 CAA CAG CAF 119.188 3.00 +S30 CAG CAA HAA1 109.753 1.50 +S30 CAG CAA HAA2 109.753 1.50 +S30 CAG CAA HAA3 109.753 1.50 +S30 HAA1 CAA HAA2 109.207 2.17 +S30 HAA1 CAA HAA3 109.207 2.17 +S30 HAA2 CAA HAA3 109.207 2.17 +S30 CAG CAF CAN 122.640 1.50 +S30 CAG CAF HAF 118.292 1.50 +S30 CAN CAF HAF 119.068 1.50 +S30 CAF CAN CAO 119.989 1.50 +S30 CAF CAN HAN 120.104 1.50 +S30 CAO CAN HAN 119.907 1.50 +S30 CAN CAO CAP 120.270 1.50 +S30 CAN CAO HAO 120.117 1.50 +S30 CAP CAO HAO 119.613 1.50 +S30 CAH CAP CAO 119.460 1.50 +S30 CAH CAP NAQ 121.858 1.50 +S30 CAO CAP NAQ 118.682 1.50 +S30 CAP NAQ CAR 118.427 1.50 +S30 NAJ CAR NAQ 122.495 1.50 +S30 NAJ CAR CAS 118.829 3.00 +S30 NAQ CAR CAS 118.676 1.65 +S30 CAR CAS NAV 112.539 3.00 +S30 CAR CAS HAS1 108.980 1.50 +S30 CAR CAS HAS2 108.980 1.50 +S30 NAV CAS HAS1 108.917 1.50 +S30 NAV CAS HAS2 108.917 1.50 +S30 HAS1 CAS HAS2 107.873 1.50 +S30 CAS NAV NAU 120.364 1.50 +S30 CAS NAV C6 129.364 1.50 +S30 NAU NAV C6 110.272 1.50 +S30 NAV NAU CAZ 105.943 1.50 +S30 NAV C6 N1 127.459 1.50 +S30 NAV C6 C5 107.438 1.50 +S30 N1 C6 C5 125.103 1.50 +S30 C6 N1 C2 111.538 1.50 +S30 N1 C2 N3 129.216 1.50 +S30 N1 C2 H2 115.424 1.50 +S30 N3 C2 H2 115.360 1.50 +S30 C2 N3 C4 118.085 1.50 +S30 N3 C4 NBE 117.993 1.50 +S30 N3 C4 C5 119.311 1.50 +S30 NBE C4 C5 122.697 1.50 +S30 C4 NBE HBE1 119.917 3.00 +S30 C4 NBE HBE2 119.917 3.00 +S30 HBE1 NBE HBE2 120.166 3.00 +S30 C6 C5 C4 116.747 1.50 +S30 C6 C5 CAZ 106.653 3.00 +S30 C4 C5 CAZ 136.600 3.00 +S30 NAU CAZ C5 109.693 1.50 +S30 NAU CAZ CBD 123.763 3.00 +S30 C5 CAZ CBD 126.543 1.50 +S30 CAZ CBD CBF 180.000 3.00 +S30 CBD CBF CBG 180.000 3.00 +S30 CBF CBG OBH 110.212 3.00 +S30 CBF CBG HBG1 109.299 1.50 +S30 CBF CBG HBG2 109.299 1.50 +S30 OBH CBG HBG1 109.176 1.65 +S30 OBH CBG HBG2 109.176 1.65 +S30 HBG1 CBG HBG2 107.686 1.50 +S30 CBG OBH HBH 107.298 3.00 loop_ _chem_comp_tor.comp_id @@ -260,95 +321,139 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -S30 sp2_sp3_1 CAM CAL CAT HAT1 150.000 10.0 6 -S30 const_48 CAA CAG CAH CAI 0.000 10.0 2 -S30 const_74 CAI CAH CAP CAO 180.000 10.0 2 -S30 sp2_sp3_7 CAH CAG CAA HAA1 150.000 10.0 6 -S30 const_50 CAN CAF CAG CAA 180.000 10.0 2 -S30 const_53 CAG CAF CAN CAO 0.000 10.0 2 -S30 const_57 CAF CAN CAO CAP 0.000 10.0 2 -S30 const_61 CAN CAO CAP CAH 0.000 10.0 2 -S30 const_77 CAH CAP NAQ CAR 0.000 10.0 2 -S30 const_80 CAS CAR NAQ CAP 180.000 10.0 2 -S30 sp2_sp3_14 NAJ CAR CAS NAV -90.000 10.0 6 -S30 sp2_sp3_20 NAU NAV CAS CAR -90.000 10.0 6 -S30 const_27 CAT CAL CAM CAE 180.000 10.0 2 -S30 const_82 CAC CAK CAL CAT 180.000 10.0 2 -S30 const_14 CAZ NAU NAV CAS 180.000 10.0 2 -S30 const_92 N1 C6 NAV CAS 0.000 10.0 2 -S30 const_16 CBD CAZ NAU NAV 180.000 10.0 2 -S30 const_sp2_sp2_2 NAV C6 N1 C2 180.000 5.0 2 -S30 const_22 C4 C5 C6 NAV 180.000 10.0 2 -S30 const_sp2_sp2_3 N3 C2 N1 C6 0.000 5.0 2 -S30 const_sp2_sp2_5 N1 C2 N3 C4 0.000 5.0 2 -S30 const_sp2_sp2_8 NBE C4 N3 C2 180.000 5.0 2 -S30 sp2_sp2_7 N3 C4 NBE HBE1 0.000 5.0 2 -S30 const_11 NBE C4 C5 C6 180.000 10.0 2 -S30 const_18 C6 C5 CAZ CBD 180.000 10.0 2 -S30 other_tor_1 CBF CBD CAZ NAU 90.000 10.0 1 -S30 const_29 CAD CAE CAM CAL 0.000 10.0 2 -S30 other_tor_3 CAZ CBD CBF CBG 180.000 10.0 1 -S30 sp3_sp3_1 CBD CBF CBG OBH 180.000 10.0 3 -S30 sp3_sp3_4 CBF CBG OBH HBH 180.000 10.0 3 -S30 const_33 CAC CAD CAE CAM 0.000 10.0 2 -S30 const_37 CAK CAC CAD CAE 0.000 10.0 2 -S30 const_41 CAD CAC CAK CAL 0.000 10.0 2 -S30 sp2_sp2_1 CAL CAK NAJ CAI 180.000 5.0 2 -S30 const_88 CAS CAR NAJ CAK 0.000 10.0 2 -S30 const_68 OAB CAI NAJ CAK 0.000 10.0 2 -S30 const_72 CAG CAH CAI OAB 0.000 10.0 2 +S30 sp2_sp3_1 CAM CAL CAT HAT1 150.000 20.0 6 +S30 const_0 CAA CAG CAH CAI 0.000 0.0 1 +S30 const_1 CAI CAH CAP CAO 180.000 0.0 1 +S30 sp2_sp3_2 CAH CAG CAA HAA1 150.000 20.0 6 +S30 const_2 CAN CAF CAG CAA 180.000 0.0 1 +S30 const_3 CAG CAF CAN CAO 0.000 0.0 1 +S30 const_4 CAF CAN CAO CAP 0.000 0.0 1 +S30 const_5 CAN CAO CAP CAH 0.000 0.0 1 +S30 const_6 CAH CAP NAQ CAR 0.000 0.0 1 +S30 const_7 CAS CAR NAQ CAP 180.000 0.0 1 +S30 sp2_sp3_3 NAJ CAR CAS NAV -90.000 20.0 6 +S30 sp2_sp3_4 NAU NAV CAS CAR -90.000 20.0 6 +S30 const_8 CAT CAL CAM CAE 180.000 0.0 1 +S30 const_9 CAC CAK CAL CAT 180.000 0.0 1 +S30 const_10 CAZ NAU NAV CAS 180.000 0.0 1 +S30 const_11 N1 C6 NAV CAS 0.000 0.0 1 +S30 const_12 CBD CAZ NAU NAV 180.000 0.0 1 +S30 const_13 NAV C6 N1 C2 180.000 0.0 1 +S30 const_14 C4 C5 C6 NAV 180.000 0.0 1 +S30 const_15 N3 C2 N1 C6 0.000 0.0 1 +S30 const_16 N1 C2 N3 C4 0.000 0.0 1 +S30 const_17 NBE C4 N3 C2 180.000 0.0 1 +S30 sp2_sp2_1 N3 C4 NBE HBE1 0.000 5.0 2 +S30 const_18 NBE C4 C5 C6 180.000 0.0 1 +S30 const_19 C6 C5 CAZ CBD 180.000 0.0 1 +S30 const_20 CAD CAE CAM CAL 0.000 0.0 1 +S30 sp3_sp3_1 CBF CBG OBH HBH 180.000 10.0 3 +S30 const_21 CAC CAD CAE CAM 0.000 0.0 1 +S30 const_22 CAK CAC CAD CAE 0.000 0.0 1 +S30 const_23 CAD CAC CAK CAL 0.000 0.0 1 +S30 sp2_sp2_2 CAL CAK NAJ CAI 180.000 5.0 2 +S30 const_24 CAS CAR NAJ CAK 0.000 0.0 1 +S30 const_25 OAB CAI NAJ CAK 0.000 0.0 1 +S30 const_26 CAG CAH CAI OAB 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -S30 plan-1 CAA 0.020 -S30 plan-1 CAF 0.020 -S30 plan-1 CAG 0.020 -S30 plan-1 CAH 0.020 -S30 plan-1 CAI 0.020 -S30 plan-1 CAK 0.020 -S30 plan-1 CAN 0.020 -S30 plan-1 CAO 0.020 -S30 plan-1 CAP 0.020 -S30 plan-1 CAR 0.020 -S30 plan-1 CAS 0.020 -S30 plan-1 HAF 0.020 -S30 plan-1 HAN 0.020 -S30 plan-1 HAO 0.020 -S30 plan-1 NAJ 0.020 -S30 plan-1 NAQ 0.020 -S30 plan-1 OAB 0.020 -S30 plan-2 C2 0.020 -S30 plan-2 C4 0.020 -S30 plan-2 C5 0.020 -S30 plan-2 C6 0.020 -S30 plan-2 CAS 0.020 -S30 plan-2 CAZ 0.020 -S30 plan-2 CBD 0.020 -S30 plan-2 H2 0.020 -S30 plan-2 N1 0.020 -S30 plan-2 N3 0.020 -S30 plan-2 NAU 0.020 -S30 plan-2 NAV 0.020 -S30 plan-2 NBE 0.020 -S30 plan-3 CAC 0.020 -S30 plan-3 CAD 0.020 -S30 plan-3 CAE 0.020 -S30 plan-3 CAK 0.020 -S30 plan-3 CAL 0.020 -S30 plan-3 CAM 0.020 -S30 plan-3 CAT 0.020 -S30 plan-3 HAC 0.020 -S30 plan-3 HAD 0.020 -S30 plan-3 HAE 0.020 -S30 plan-3 HAM 0.020 -S30 plan-3 NAJ 0.020 -S30 plan-4 C4 0.020 -S30 plan-4 HBE1 0.020 -S30 plan-4 HBE2 0.020 -S30 plan-4 NBE 0.020 +S30 plan-1 CAA 0.020 +S30 plan-1 CAF 0.020 +S30 plan-1 CAG 0.020 +S30 plan-1 CAH 0.020 +S30 plan-1 CAI 0.020 +S30 plan-1 CAN 0.020 +S30 plan-1 CAO 0.020 +S30 plan-1 CAP 0.020 +S30 plan-1 HAF 0.020 +S30 plan-1 HAN 0.020 +S30 plan-1 HAO 0.020 +S30 plan-1 NAQ 0.020 +S30 plan-2 CAG 0.020 +S30 plan-2 CAH 0.020 +S30 plan-2 CAI 0.020 +S30 plan-2 CAK 0.020 +S30 plan-2 CAO 0.020 +S30 plan-2 CAP 0.020 +S30 plan-2 CAR 0.020 +S30 plan-2 CAS 0.020 +S30 plan-2 NAJ 0.020 +S30 plan-2 NAQ 0.020 +S30 plan-2 OAB 0.020 +S30 plan-3 CAC 0.020 +S30 plan-3 CAD 0.020 +S30 plan-3 CAE 0.020 +S30 plan-3 CAK 0.020 +S30 plan-3 CAL 0.020 +S30 plan-3 CAM 0.020 +S30 plan-3 CAT 0.020 +S30 plan-3 HAC 0.020 +S30 plan-3 HAD 0.020 +S30 plan-3 HAE 0.020 +S30 plan-3 HAM 0.020 +S30 plan-3 NAJ 0.020 +S30 plan-4 C4 0.020 +S30 plan-4 C5 0.020 +S30 plan-4 C6 0.020 +S30 plan-4 CAS 0.020 +S30 plan-4 CAZ 0.020 +S30 plan-4 CBD 0.020 +S30 plan-4 N1 0.020 +S30 plan-4 NAU 0.020 +S30 plan-4 NAV 0.020 +S30 plan-5 C2 0.020 +S30 plan-5 C4 0.020 +S30 plan-5 C5 0.020 +S30 plan-5 C6 0.020 +S30 plan-5 CAZ 0.020 +S30 plan-5 H2 0.020 +S30 plan-5 N1 0.020 +S30 plan-5 N3 0.020 +S30 plan-5 NAV 0.020 +S30 plan-5 NBE 0.020 +S30 plan-6 C4 0.020 +S30 plan-6 HBE1 0.020 +S30 plan-6 HBE2 0.020 +S30 plan-6 NBE 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +S30 ring-1 CAH YES +S30 ring-1 CAG YES +S30 ring-1 CAF YES +S30 ring-1 CAN YES +S30 ring-1 CAO YES +S30 ring-1 CAP YES +S30 ring-2 NAJ YES +S30 ring-2 CAI YES +S30 ring-2 CAH YES +S30 ring-2 CAP YES +S30 ring-2 NAQ YES +S30 ring-2 CAR YES +S30 ring-3 CAL YES +S30 ring-3 CAM YES +S30 ring-3 CAE YES +S30 ring-3 CAD YES +S30 ring-3 CAC YES +S30 ring-3 CAK YES +S30 ring-4 NAV YES +S30 ring-4 NAU YES +S30 ring-4 C6 YES +S30 ring-4 C5 YES +S30 ring-4 CAZ YES +S30 ring-5 C6 YES +S30 ring-5 N1 YES +S30 ring-5 C2 YES +S30 ring-5 N3 YES +S30 ring-5 C4 YES +S30 ring-5 C5 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -356,20 +461,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -S30 SMILES ACDLabs 10.04 O=C2N(c1ccccc1C)C(=Nc3cccc(c23)C)Cn5nc(C#CCO)c4c(ncnc45)N -S30 SMILES_CANONICAL CACTVS 3.352 Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4nc(C#CCO)c5c(N)ncnc45 -S30 SMILES CACTVS 3.352 Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4nc(C#CCO)c5c(N)ncnc45 -S30 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 Cc1ccccc1N2C(=Nc3cccc(c3C2=O)C)Cn4c5c(c(n4)C#CCO)c(ncn5)N -S30 SMILES "OpenEye OEToolkits" 1.6.1 Cc1ccccc1N2C(=Nc3cccc(c3C2=O)C)Cn4c5c(c(n4)C#CCO)c(ncn5)N -S30 InChI InChI 1.03 InChI=1S/C25H21N7O2/c1-15-7-3-4-11-19(15)32-20(29-17-9-5-8-16(2)21(17)25(32)34)13-31-24-22(23(26)27-14-28-24)18(30-31)10-6-12-33/h3-5,7-9,11,14,33H,12-13H2,1-2H3,(H2,26,27,28) -S30 InChIKey InChI 1.03 GJBJSDBBRWPDBE-UHFFFAOYSA-N +S30 SMILES ACDLabs 10.04 "O=C2N(c1ccccc1C)C(=Nc3cccc(c23)C)Cn5nc(C#CCO)c4c(ncnc45)N" +S30 SMILES_CANONICAL CACTVS 3.352 "Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4nc(C#CCO)c5c(N)ncnc45" +S30 SMILES CACTVS 3.352 "Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4nc(C#CCO)c5c(N)ncnc45" +S30 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "Cc1ccccc1N2C(=Nc3cccc(c3C2=O)C)Cn4c5c(c(n4)C#CCO)c(ncn5)N" +S30 SMILES "OpenEye OEToolkits" 1.6.1 "Cc1ccccc1N2C(=Nc3cccc(c3C2=O)C)Cn4c5c(c(n4)C#CCO)c(ncn5)N" +S30 InChI InChI 1.03 "InChI=1S/C25H21N7O2/c1-15-7-3-4-11-19(15)32-20(29-17-9-5-8-16(2)21(17)25(32)34)13-31-24-22(23(26)27-14-28-24)18(30-31)10-6-12-33/h3-5,7-9,11,14,33H,12-13H2,1-2H3,(H2,26,27,28)" +S30 InChIKey InChI 1.03 GJBJSDBBRWPDBE-UHFFFAOYSA-N loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -S30 acedrg 243 "dictionary generator" -S30 acedrg_database 11 "data source" -S30 rdkit 2017.03.2 "Chemoinformatics tool" -S30 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +S30 acedrg 326 "dictionary generator" +S30 acedrg_database 12 "data source" +S30 rdkit 2023.03.3 "Chemoinformatics tool" +S30 servalcat 0.4.120 'optimization tool' diff --git a/s/S33.cif b/s/S33.cif index 096c37b6e..808aa52b8 100644 --- a/s/S33.cif +++ b/s/S33.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,194 +7,282 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -S33 S33 (2S)-N-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2S)-2-[(3-chloranyl-4-methoxy-phenyl)sulfonylamino]-4-[(4-cyanophenyl)methylamino]-4-oxidanylidene-butanoyl]pyrrolidine-2-carboxamide NON-POLYMER 81 47 . -# +S33 S33 "(2S)-N-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2S)-2-[(3-chloranyl-4-methoxy-phenyl)sulfonylamino]-4-[(4-cyanophenyl)methylamino]-4-oxidanylidene-butanoyl]pyrrolidine-2-carboxamide" NON-POLYMER 81 47 . + data_comp_S33 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -S33 S26 S S3 0 17.811 -17.714 23.615 -S33 CL4 CL CL 0 22.521 -17.020 26.179 -S33 C1 C CR6 0 19.574 -17.756 23.595 -S33 C45 C CH3 0 24.422 -16.814 22.910 -S33 O44 O O2 0 23.726 -17.828 23.629 -S33 C43 C CR6 0 22.367 -17.813 23.588 -S33 O5 O O 0 17.389 -18.164 24.907 -S33 O42 O O 0 17.327 -18.398 22.455 -S33 C47 C CR16 0 20.263 -18.122 22.446 -S33 C40 C CR16 0 20.278 -17.417 24.741 -S33 C46 C CR16 0 21.648 -18.151 22.443 -S33 C41 C CR6 0 21.661 -17.446 24.736 -S33 C8 C C 0 17.475 -13.775 22.815 -S33 N3 N NT1 0 17.334 -16.169 23.497 -S33 O9 O O 0 16.517 -13.556 23.558 -S33 C31 C CH2 0 14.022 -17.209 21.051 -S33 C32 C CR6 0 13.320 -16.946 22.360 -S33 C33 C CR16 0 13.420 -17.851 23.410 -S33 C34 C CR16 0 12.789 -17.624 24.608 -S33 C35 C CR6 0 12.035 -16.471 24.786 -S33 C36 C CR16 0 11.922 -15.552 23.750 -S33 C37 C CR16 0 12.565 -15.794 22.546 -S33 C38 C CSP 0 11.371 -16.229 26.041 -S33 N39 N NSP 0 10.898 -15.973 27.061 -S33 C6 C CH1 0 17.886 -15.220 22.504 -S33 C7 C CH2 0 17.470 -15.577 21.068 -S33 C28 C C 0 15.977 -15.717 20.869 -S33 O29 O O 0 15.306 -14.750 20.513 -S33 N30 N NH1 0 15.456 -16.921 21.107 -S33 N10 N NR5 0 18.183 -12.766 22.274 -S33 C11 C CH1 0 17.668 -11.392 22.297 -S33 C15 C C 0 16.453 -11.216 21.382 -S33 O16 O O 0 16.443 -11.722 20.259 -S33 C12 C CH2 0 18.847 -10.537 21.807 -S33 C13 C CH2 0 20.052 -11.432 21.938 -S33 C14 C CH2 0 19.518 -12.811 21.654 -S33 N17 N NH1 0 15.444 -10.496 21.882 -S33 C18 C CH2 0 14.204 -10.277 21.134 -S33 C19 C CR6 0 13.082 -9.711 21.975 -S33 C20 C CR6 0 12.383 -10.505 22.907 -S33 C25 C CH2 0 12.717 -11.966 23.122 -S33 N27 N NT2 0 13.918 -12.220 23.933 -S33 C21 C CR16 0 11.356 -9.920 23.653 -S33 C22 C CR16 0 11.016 -8.582 23.490 -S33 C23 C CR6 0 11.706 -7.826 22.577 -S33 CL2 CL CL 0 11.287 -6.148 22.366 -S33 C24 C CR16 0 12.725 -8.371 21.826 -S33 H45 H H 0 24.158 -15.941 23.242 -S33 H45A H H 0 24.206 -16.881 21.965 -S33 H45B H H 0 25.379 -16.932 23.031 -S33 H47 H H 0 19.795 -18.351 21.666 -S33 H40 H H 0 19.825 -17.173 25.505 -S33 H46 H H 0 22.110 -18.400 21.660 -S33 HN3 H H 0 16.486 -16.084 23.604 -S33 H31 H H 0 13.606 -16.669 20.347 -S33 H31A H H 0 13.901 -18.152 20.812 -S33 H33 H H 0 13.931 -18.637 23.297 -S33 H34 H H 0 12.870 -18.251 25.305 -S33 H36 H H 0 11.414 -14.768 23.861 -S33 H37 H H 0 12.488 -15.170 21.843 -S33 H6 H H 0 18.866 -15.284 22.553 -S33 H7 H H 0 17.906 -16.414 20.811 -S33 H7A H H 0 17.797 -14.878 20.466 -S33 HN30 H H 0 15.995 -17.578 21.312 -S33 H11 H H 0 17.434 -11.136 23.221 -S33 H12 H H 0 18.948 -9.734 22.362 -S33 H12A H H 0 18.720 -10.261 20.873 -S33 H13 H H 0 20.429 -11.383 22.841 -S33 H13A H H 0 20.744 -11.185 21.290 -S33 H14 H H 0 19.457 -12.980 20.690 -S33 H14A H H 0 20.085 -13.494 22.065 -S33 HN17 H H 0 15.519 -10.122 22.668 -S33 H18 H H 0 13.913 -11.124 20.739 -S33 H18A H H 0 14.391 -9.660 20.397 -S33 H25 H H 0 12.814 -12.414 22.253 -S33 H25A H H 0 11.969 -12.399 23.595 -S33 HN27 H H 0 14.565 -12.605 23.329 -S33 HN2A H H 0 14.262 -11.369 24.231 -S33 H21 H H 0 10.885 -10.443 24.279 -S33 H22 H H 0 10.323 -8.201 23.997 -S33 H24 H H 0 13.188 -7.833 21.203 +S33 S26 S26 S S3 0 19.148 -17.655 23.119 +S33 CL4 CL4 CL CL 0 22.014 -14.462 26.424 +S33 C1 C1 C CR6 0 20.553 -16.604 23.406 +S33 C45 C45 C CH3 0 24.786 -13.678 23.339 +S33 O44 O44 O O 0 23.752 -14.092 24.241 +S33 C43 C43 C CR6 0 22.739 -14.924 23.860 +S33 O5 O5 O O 0 18.893 -18.386 24.327 +S33 O42 O42 O O 0 19.348 -18.375 21.893 +S33 C47 C47 C CR16 0 21.464 -16.349 22.392 +S33 C40 C40 C CR16 0 20.717 -16.012 24.651 +S33 C46 C46 C CR16 0 22.548 -15.525 22.616 +S33 C41 C41 C CR6 0 21.805 -15.190 24.864 +S33 C8 C8 C C 0 17.230 -14.372 22.291 +S33 N3 N3 N N31 0 17.885 -16.660 22.905 +S33 O9 O9 O O 0 16.189 -14.380 22.945 +S33 C31 C31 C CH2 0 14.090 -18.343 22.104 +S33 C32 C32 C CR6 0 13.732 -17.570 23.353 +S33 C33 C33 C CR16 0 12.590 -16.778 23.407 +S33 C34 C34 C CR16 0 12.269 -16.073 24.539 +S33 C35 C35 C CR6 0 13.094 -16.138 25.651 +S33 C36 C36 C CR16 0 14.239 -16.917 25.619 +S33 C37 C37 C CR16 0 14.550 -17.627 24.475 +S33 C38 C38 C CSP 0 12.760 -15.397 26.839 +S33 N39 N39 N NSP 0 12.495 -14.806 27.781 +S33 C6 C6 C CH1 0 17.771 -15.719 21.771 +S33 C7 C7 C CH2 0 16.919 -16.258 20.595 +S33 C28 C28 C C 0 15.503 -16.665 20.948 +S33 O29 O29 O O 0 14.561 -15.894 20.710 +S33 N30 N30 N NH1 0 15.332 -17.871 21.497 +S33 N10 N10 N NH0 0 17.925 -13.212 22.088 +S33 C11 C11 C CH1 0 17.236 -11.926 22.261 +S33 C15 C15 C C 0 16.181 -11.679 21.182 +S33 O16 O16 O O 0 16.450 -11.993 20.020 +S33 C12 C12 C CH2 0 18.355 -10.869 22.212 +S33 C13 C13 C CH2 0 19.624 -11.651 22.423 +S33 C14 C14 C CH2 0 19.350 -12.984 21.772 +S33 N17 N17 N NH1 0 14.996 -11.171 21.546 +S33 C18 C18 C CH2 0 13.865 -11.063 20.624 +S33 C19 C19 C CR6 0 12.538 -10.674 21.262 +S33 C20 C20 C CR6 0 11.851 -11.512 22.156 +S33 C25 C25 C CH2 0 12.383 -12.880 22.579 +S33 N27 N27 N N32 0 13.518 -12.848 23.481 +S33 C21 C21 C CR16 0 10.638 -11.074 22.692 +S33 C22 C22 C CR16 0 10.102 -9.846 22.354 +S33 C23 C23 C CR6 0 10.779 -9.045 21.480 +S33 CL2 CL2 CL CL 0 10.109 -7.496 21.050 +S33 C24 C24 C CR16 0 11.975 -9.439 20.934 +S33 H45 H45 H H 0 25.275 -14.456 23.025 +S33 H45A H45A H H 0 25.395 -13.079 23.801 +S33 H45B H45B H H 0 24.391 -13.215 22.582 +S33 H47 H47 H H 0 21.353 -16.741 21.549 +S33 H40 H40 H H 0 20.105 -16.169 25.352 +S33 H46 H46 H H 0 23.157 -15.371 21.916 +S33 HN3 HN3 H H 0 17.136 -16.927 23.251 +S33 H31 H31 H H 0 14.189 -19.292 22.333 +S33 H31A H31A H H 0 13.365 -18.266 21.448 +S33 H33 H33 H H 0 12.024 -16.728 22.653 +S33 H34 H34 H H 0 11.489 -15.543 24.556 +S33 H36 H36 H H 0 14.804 -16.967 26.372 +S33 H37 H37 H H 0 15.332 -18.155 24.454 +S33 H6 H6 H H 0 18.680 -15.587 21.422 +S33 H7 H7 H H 0 17.376 -17.031 20.209 +S33 H7A H7A H H 0 16.876 -15.569 19.903 +S33 HN30 HN30 H H 0 16.005 -18.451 21.501 +S33 H11 H11 H H 0 16.804 -11.900 23.152 +S33 H12 H12 H H 0 18.234 -10.198 22.924 +S33 H12A H12A H H 0 18.370 -10.405 21.340 +S33 H13 H13 H H 0 19.816 -11.762 23.384 +S33 H13A H13A H H 0 20.389 -11.203 21.995 +S33 H14 H14 H H 0 19.498 -12.946 20.799 +S33 H14A H14A H H 0 19.922 -13.685 22.157 +S33 HN17 HN17 H H 0 14.866 -10.871 22.373 +S33 H18 H18 H H 0 13.756 -11.924 20.166 +S33 H18A H18A H H 0 14.099 -10.400 19.939 +S33 H25 H25 H H 0 12.637 -13.390 21.783 +S33 H25A H25A H H 0 11.667 -13.383 23.020 +S33 HN27 HN27 H H 0 13.804 -13.689 23.630 +S33 HN2A HN2A H H 0 13.261 -12.490 24.269 +S33 H21 H21 H H 0 10.173 -11.630 23.296 +S33 H22 H22 H H 0 9.284 -9.566 22.722 +S33 H24 H24 H H 0 12.420 -8.876 20.339 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +S33 S26 S(C[6a]C[6a]2)(NCH)(O)2 +S33 CL4 Cl(C[6a]C[6a]2) +S33 C1 C[6a](C[6a]C[6a]H)2(SNOO){1|Cl<1>,1|C<3>,1|H<1>} +S33 C45 C(OC[6a])(H)3 +S33 O44 O(C[6a]C[6a]2)(CH3) +S33 C43 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +S33 O5 O(SC[6a]NO) +S33 O42 O(SC[6a]NO) +S33 C47 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>} +S33 C40 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>} +S33 C46 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|Cl<1>,1|C<3>,1|S<4>} +S33 C41 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(Cl){1|C<3>,1|H<1>,1|S<4>} +S33 C8 C(N[5]C[5]2)(CCHN)(O) +S33 N3 N(SC[6a]OO)(CCCH)(H) +S33 O9 O(CN[5]C) +S33 C31 C(C[6a]C[6a]2)(NCH)(H)2 +S33 C32 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +S33 C33 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +S33 C34 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +S33 C35 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +S33 C36 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +S33 C37 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +S33 C38 C(C[6a]C[6a]2)(N) +S33 N39 N(CC[6a]) +S33 C6 C(CN[5]O)(CCHH)(NHS)(H) +S33 C7 C(CCHN)(CNO)(H)2 +S33 C28 C(CCHH)(NCH)(O) +S33 O29 O(CCN) +S33 N30 N(CC[6a]HH)(CCO)(H) +S33 N10 N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>} +S33 C11 C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>} +S33 C15 C(C[5]C[5]N[5]H)(NCH)(O) +S33 O16 O(CC[5]N) +S33 C12 C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>} +S33 C13 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|H<1>,2|C<3>} +S33 C14 C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>} +S33 N17 N(CC[6a]HH)(CC[5]O)(H) +S33 C18 C(C[6a]C[6a]2)(NCH)(H)2 +S33 C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHN){1|Cl<1>,1|C<3>,1|H<1>} +S33 C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHN){1|C<3>,2|H<1>} +S33 C25 C(C[6a]C[6a]2)(NHH)(H)2 +S33 N27 N(CC[6a]HH)(H)2 +S33 C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|C<4>} +S33 C22 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +S33 C23 C[6a](C[6a]C[6a]H)2(Cl){1|C<3>,1|C<4>,1|H<1>} +S33 CL2 Cl(C[6a]C[6a]2) +S33 C24 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|H<1>} +S33 H45 H(CHHO) +S33 H45A H(CHHO) +S33 H45B H(CHHO) +S33 H47 H(C[6a]C[6a]2) +S33 H40 H(C[6a]C[6a]2) +S33 H46 H(C[6a]C[6a]2) +S33 HN3 H(NCS) +S33 H31 H(CC[6a]HN) +S33 H31A H(CC[6a]HN) +S33 H33 H(C[6a]C[6a]2) +S33 H34 H(C[6a]C[6a]2) +S33 H36 H(C[6a]C[6a]2) +S33 H37 H(C[6a]C[6a]2) +S33 H6 H(CCCN) +S33 H7 H(CCCH) +S33 H7A H(CCCH) +S33 HN30 H(NCC) +S33 H11 H(C[5]C[5]N[5]C) +S33 H12 H(C[5]C[5]2H) +S33 H12A H(C[5]C[5]2H) +S33 H13 H(C[5]C[5]2H) +S33 H13A H(C[5]C[5]2H) +S33 H14 H(C[5]C[5]N[5]H) +S33 H14A H(C[5]C[5]N[5]H) +S33 HN17 H(NCC) +S33 H18 H(CC[6a]HN) +S33 H18A H(CC[6a]HN) +S33 H25 H(CC[6a]HN) +S33 H25A H(CC[6a]HN) +S33 HN27 H(NCH) +S33 HN2A H(NCH) +S33 H21 H(C[6a]C[6a]2) +S33 H22 H(C[6a]C[6a]2) +S33 H24 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -S33 S26 C1 SINGLE n 1.762 0.0100 1.762 0.0100 -S33 C1 C40 DOUBLE y 1.384 0.0100 1.384 0.0100 -S33 C1 C47 SINGLE y 1.384 0.0100 1.384 0.0100 -S33 C23 CL2 SINGLE n 1.742 0.0100 1.742 0.0100 -S33 N3 C6 SINGLE n 1.476 0.0100 1.476 0.0100 -S33 S26 N3 SINGLE n 1.617 0.0119 1.617 0.0119 -S33 CL4 C41 SINGLE n 1.733 0.0100 1.733 0.0100 -S33 S26 O5 DOUBLE n 1.431 0.0100 1.431 0.0100 -S33 C6 C7 SINGLE n 1.532 0.0125 1.532 0.0125 -S33 C8 C6 SINGLE n 1.529 0.0100 1.529 0.0100 -S33 C7 C28 SINGLE n 1.508 0.0116 1.508 0.0116 -S33 C8 O9 DOUBLE n 1.227 0.0149 1.227 0.0149 -S33 C8 N10 SINGLE n 1.337 0.0100 1.337 0.0100 -S33 N10 C11 SINGLE n 1.463 0.0100 1.463 0.0100 -S33 N10 C14 SINGLE n 1.472 0.0100 1.472 0.0100 -S33 C11 C12 SINGLE n 1.533 0.0100 1.533 0.0100 -S33 C11 C15 SINGLE n 1.525 0.0113 1.525 0.0113 -S33 C12 C13 SINGLE n 1.508 0.0200 1.508 0.0200 -S33 C13 C14 SINGLE n 1.512 0.0163 1.512 0.0163 -S33 C15 O16 DOUBLE n 1.231 0.0100 1.231 0.0100 -S33 C15 N17 SINGLE n 1.332 0.0100 1.332 0.0100 -S33 N17 C18 SINGLE n 1.455 0.0191 1.455 0.0191 -S33 C18 C19 SINGLE n 1.508 0.0100 1.508 0.0100 -S33 C19 C20 DOUBLE y 1.399 0.0100 1.399 0.0100 -S33 C19 C24 SINGLE y 1.389 0.0100 1.389 0.0100 -S33 C20 C21 SINGLE y 1.392 0.0100 1.392 0.0100 -S33 C20 C25 SINGLE n 1.509 0.0100 1.509 0.0100 -S33 C21 C22 DOUBLE y 1.380 0.0199 1.380 0.0199 -S33 C22 C23 SINGLE y 1.370 0.0100 1.370 0.0100 -S33 C23 C24 DOUBLE y 1.375 0.0100 1.375 0.0100 -S33 C25 N27 SINGLE n 1.467 0.0144 1.467 0.0144 -S33 S26 O42 DOUBLE n 1.431 0.0100 1.431 0.0100 -S33 C28 O29 DOUBLE n 1.229 0.0102 1.229 0.0102 -S33 C28 N30 SINGLE n 1.329 0.0100 1.329 0.0100 -S33 C31 N30 SINGLE n 1.455 0.0186 1.455 0.0186 -S33 C31 C32 SINGLE n 1.508 0.0100 1.508 0.0100 -S33 C32 C33 DOUBLE y 1.386 0.0100 1.386 0.0100 -S33 C32 C37 SINGLE y 1.386 0.0100 1.386 0.0100 -S33 C33 C34 SINGLE y 1.369 0.0100 1.369 0.0100 -S33 C34 C35 DOUBLE y 1.386 0.0100 1.386 0.0100 -S33 C35 C36 SINGLE y 1.386 0.0100 1.386 0.0100 -S33 C35 C38 SINGLE n 1.441 0.0112 1.441 0.0112 -S33 C36 C37 DOUBLE y 1.383 0.0100 1.383 0.0100 -S33 C38 N39 TRIPLE n 1.149 0.0200 1.149 0.0200 -S33 C40 C41 SINGLE y 1.380 0.0104 1.380 0.0104 -S33 C43 C41 DOUBLE y 1.392 0.0100 1.392 0.0100 -S33 O44 C43 SINGLE n 1.359 0.0100 1.359 0.0100 -S33 C43 C46 SINGLE y 1.389 0.0100 1.389 0.0100 -S33 C45 O44 SINGLE n 1.424 0.0117 1.424 0.0117 -S33 C47 C46 DOUBLE y 1.381 0.0100 1.381 0.0100 -S33 C45 H45 SINGLE n 1.089 0.0100 0.971 0.0157 -S33 C45 H45A SINGLE n 1.089 0.0100 0.971 0.0157 -S33 C45 H45B SINGLE n 1.089 0.0100 0.971 0.0157 -S33 C47 H47 SINGLE n 1.082 0.0130 0.939 0.0200 -S33 C40 H40 SINGLE n 1.082 0.0130 0.921 0.0115 -S33 C46 H46 SINGLE n 1.082 0.0130 0.942 0.0170 -S33 N3 HN3 SINGLE n 1.036 0.0160 0.857 0.0200 -S33 C31 H31 SINGLE n 1.089 0.0100 0.980 0.0169 -S33 C31 H31A SINGLE n 1.089 0.0100 0.980 0.0169 -S33 C33 H33 SINGLE n 1.082 0.0130 0.943 0.0173 -S33 C34 H34 SINGLE n 1.082 0.0130 0.941 0.0168 -S33 C36 H36 SINGLE n 1.082 0.0130 0.941 0.0168 -S33 C37 H37 SINGLE n 1.082 0.0130 0.943 0.0173 -S33 C6 H6 SINGLE n 1.089 0.0100 0.988 0.0164 -S33 C7 H7 SINGLE n 1.089 0.0100 0.979 0.0159 -S33 C7 H7A SINGLE n 1.089 0.0100 0.979 0.0159 -S33 N30 HN30 SINGLE n 1.016 0.0100 0.873 0.0200 -S33 C11 H11 SINGLE n 1.089 0.0100 0.987 0.0200 -S33 C12 H12 SINGLE n 1.089 0.0100 0.981 0.0200 -S33 C12 H12A SINGLE n 1.089 0.0100 0.981 0.0200 -S33 C13 H13 SINGLE n 1.089 0.0100 0.980 0.0200 -S33 C13 H13A SINGLE n 1.089 0.0100 0.980 0.0200 -S33 C14 H14 SINGLE n 1.089 0.0100 0.980 0.0200 -S33 C14 H14A SINGLE n 1.089 0.0100 0.980 0.0200 -S33 N17 HN17 SINGLE n 1.016 0.0100 0.873 0.0200 -S33 C18 H18 SINGLE n 1.089 0.0100 0.980 0.0169 -S33 C18 H18A SINGLE n 1.089 0.0100 0.980 0.0169 -S33 C25 H25 SINGLE n 1.089 0.0100 0.985 0.0198 -S33 C25 H25A SINGLE n 1.089 0.0100 0.985 0.0198 -S33 N27 HN27 SINGLE n 1.036 0.0160 0.965 0.0200 -S33 N27 HN2A SINGLE n 1.036 0.0160 0.965 0.0200 -S33 C21 H21 SINGLE n 1.082 0.0130 0.943 0.0173 -S33 C22 H22 SINGLE n 1.082 0.0130 0.939 0.0176 -S33 C24 H24 SINGLE n 1.082 0.0130 0.945 0.0100 +S33 S26 C1 SINGLE n 1.775 0.0100 1.775 0.0100 +S33 C1 C40 DOUBLE y 1.391 0.0100 1.391 0.0100 +S33 C1 C47 SINGLE y 1.387 0.0100 1.387 0.0100 +S33 C23 CL2 SINGLE n 1.741 0.0111 1.741 0.0111 +S33 N3 C6 SINGLE n 1.473 0.0100 1.473 0.0100 +S33 S26 N3 SINGLE n 1.621 0.0100 1.621 0.0100 +S33 CL4 C41 SINGLE n 1.734 0.0100 1.734 0.0100 +S33 S26 O5 DOUBLE n 1.435 0.0100 1.435 0.0100 +S33 C6 C7 SINGLE n 1.537 0.0153 1.537 0.0153 +S33 C8 C6 SINGLE n 1.526 0.0128 1.526 0.0128 +S33 C7 C28 SINGLE n 1.511 0.0100 1.511 0.0100 +S33 C8 O9 DOUBLE n 1.222 0.0142 1.222 0.0142 +S33 C8 N10 SINGLE n 1.343 0.0121 1.343 0.0121 +S33 N10 C11 SINGLE n 1.461 0.0100 1.461 0.0100 +S33 N10 C14 SINGLE n 1.472 0.0100 1.472 0.0100 +S33 C11 C12 SINGLE n 1.536 0.0100 1.536 0.0100 +S33 C11 C15 SINGLE n 1.524 0.0102 1.524 0.0102 +S33 C12 C13 SINGLE n 1.509 0.0200 1.509 0.0200 +S33 C13 C14 SINGLE n 1.515 0.0184 1.515 0.0184 +S33 C15 O16 DOUBLE n 1.230 0.0100 1.230 0.0100 +S33 C15 N17 SINGLE n 1.333 0.0102 1.333 0.0102 +S33 N17 C18 SINGLE n 1.459 0.0100 1.459 0.0100 +S33 C18 C19 SINGLE n 1.516 0.0100 1.516 0.0100 +S33 C19 C20 DOUBLE y 1.395 0.0100 1.395 0.0100 +S33 C19 C24 SINGLE y 1.394 0.0100 1.394 0.0100 +S33 C20 C21 SINGLE y 1.394 0.0100 1.394 0.0100 +S33 C20 C25 SINGLE n 1.505 0.0192 1.505 0.0192 +S33 C21 C22 DOUBLE y 1.383 0.0100 1.383 0.0100 +S33 C22 C23 SINGLE y 1.368 0.0100 1.368 0.0100 +S33 C23 C24 DOUBLE y 1.374 0.0100 1.374 0.0100 +S33 C25 N27 SINGLE n 1.448 0.0200 1.448 0.0200 +S33 S26 O42 DOUBLE n 1.435 0.0100 1.435 0.0100 +S33 C28 O29 DOUBLE n 1.234 0.0183 1.234 0.0183 +S33 C28 N30 SINGLE n 1.330 0.0100 1.330 0.0100 +S33 C31 N30 SINGLE n 1.457 0.0115 1.457 0.0115 +S33 C31 C32 SINGLE n 1.509 0.0100 1.509 0.0100 +S33 C32 C33 DOUBLE y 1.389 0.0100 1.389 0.0100 +S33 C32 C37 SINGLE y 1.389 0.0100 1.389 0.0100 +S33 C33 C34 SINGLE y 1.372 0.0100 1.372 0.0100 +S33 C34 C35 DOUBLE y 1.386 0.0113 1.386 0.0113 +S33 C35 C36 SINGLE y 1.386 0.0113 1.386 0.0113 +S33 C35 C38 SINGLE n 1.440 0.0107 1.440 0.0107 +S33 C36 C37 DOUBLE y 1.382 0.0100 1.382 0.0100 +S33 C38 N39 TRIPLE n 1.143 0.0104 1.143 0.0104 +S33 C40 C41 SINGLE y 1.381 0.0100 1.381 0.0100 +S33 C43 C41 DOUBLE y 1.396 0.0100 1.396 0.0100 +S33 O44 C43 SINGLE n 1.356 0.0100 1.356 0.0100 +S33 C43 C46 SINGLE y 1.386 0.0100 1.386 0.0100 +S33 C45 O44 SINGLE n 1.424 0.0142 1.424 0.0142 +S33 C47 C46 DOUBLE y 1.379 0.0100 1.379 0.0100 +S33 C45 H45 SINGLE n 1.092 0.0100 0.971 0.0159 +S33 C45 H45A SINGLE n 1.092 0.0100 0.971 0.0159 +S33 C45 H45B SINGLE n 1.092 0.0100 0.971 0.0159 +S33 C47 H47 SINGLE n 1.085 0.0150 0.937 0.0168 +S33 C40 H40 SINGLE n 1.085 0.0150 0.944 0.0200 +S33 C46 H46 SINGLE n 1.085 0.0150 0.942 0.0182 +S33 N3 HN3 SINGLE n 1.018 0.0520 0.869 0.0200 +S33 C31 H31 SINGLE n 1.092 0.0100 0.981 0.0141 +S33 C31 H31A SINGLE n 1.092 0.0100 0.981 0.0141 +S33 C33 H33 SINGLE n 1.085 0.0150 0.944 0.0143 +S33 C34 H34 SINGLE n 1.085 0.0150 0.943 0.0163 +S33 C36 H36 SINGLE n 1.085 0.0150 0.943 0.0163 +S33 C37 H37 SINGLE n 1.085 0.0150 0.944 0.0143 +S33 C6 H6 SINGLE n 1.092 0.0100 0.987 0.0200 +S33 C7 H7 SINGLE n 1.092 0.0100 0.978 0.0143 +S33 C7 H7A SINGLE n 1.092 0.0100 0.978 0.0143 +S33 N30 HN30 SINGLE n 1.013 0.0120 0.885 0.0200 +S33 C11 H11 SINGLE n 1.092 0.0100 0.990 0.0200 +S33 C12 H12 SINGLE n 1.092 0.0100 0.986 0.0200 +S33 C12 H12A SINGLE n 1.092 0.0100 0.986 0.0200 +S33 C13 H13 SINGLE n 1.092 0.0100 0.985 0.0200 +S33 C13 H13A SINGLE n 1.092 0.0100 0.985 0.0200 +S33 C14 H14 SINGLE n 1.092 0.0100 0.984 0.0200 +S33 C14 H14A SINGLE n 1.092 0.0100 0.984 0.0200 +S33 N17 HN17 SINGLE n 1.013 0.0120 0.885 0.0200 +S33 C18 H18 SINGLE n 1.092 0.0100 0.981 0.0141 +S33 C18 H18A SINGLE n 1.092 0.0100 0.981 0.0141 +S33 C25 H25 SINGLE n 1.092 0.0100 0.979 0.0183 +S33 C25 H25A SINGLE n 1.092 0.0100 0.979 0.0183 +S33 N27 HN27 SINGLE n 1.018 0.0520 0.902 0.0200 +S33 N27 HN2A SINGLE n 1.018 0.0520 0.902 0.0200 +S33 C21 H21 SINGLE n 1.085 0.0150 0.944 0.0143 +S33 C22 H22 SINGLE n 1.085 0.0150 0.939 0.0151 +S33 C24 H24 SINGLE n 1.085 0.0150 0.932 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -203,152 +290,153 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -S33 C1 S26 N3 107.708 1.50 -S33 C1 S26 O5 107.960 1.50 -S33 C1 S26 O42 107.960 1.50 -S33 N3 S26 O5 106.820 1.50 -S33 N3 S26 O42 106.820 1.50 -S33 O5 S26 O42 119.599 1.50 -S33 S26 C1 C40 119.743 1.50 -S33 S26 C1 C47 119.986 1.50 -S33 C40 C1 C47 120.271 1.50 -S33 O44 C45 H45 109.428 1.50 -S33 O44 C45 H45A 109.428 1.50 -S33 O44 C45 H45B 109.428 1.50 -S33 H45 C45 H45A 109.509 1.50 -S33 H45 C45 H45B 109.509 1.50 -S33 H45A C45 H45B 109.509 1.50 -S33 C43 O44 C45 117.550 1.50 -S33 C41 C43 O44 118.688 1.50 -S33 C41 C43 C46 118.247 1.50 -S33 O44 C43 C46 123.065 3.00 -S33 C1 C47 C46 119.917 1.50 -S33 C1 C47 H47 120.265 1.50 -S33 C46 C47 H47 119.817 1.50 -S33 C1 C40 C41 120.331 1.50 -S33 C1 C40 H40 119.776 1.50 -S33 C41 C40 H40 119.893 1.50 -S33 C43 C46 C47 119.885 1.50 -S33 C43 C46 H46 119.967 1.50 -S33 C47 C46 H46 120.148 1.50 -S33 CL4 C41 C40 119.247 1.50 -S33 CL4 C41 C43 119.404 1.50 -S33 C40 C41 C43 121.349 1.50 -S33 C6 C8 O9 121.242 1.50 -S33 C6 C8 N10 117.407 1.50 -S33 O9 C8 N10 121.351 1.50 -S33 C6 N3 S26 121.275 1.50 -S33 C6 N3 HN3 110.942 3.00 -S33 S26 N3 HN3 111.495 3.00 -S33 N30 C31 C32 113.142 1.52 -S33 N30 C31 H31 108.921 1.50 -S33 N30 C31 H31A 108.921 1.50 -S33 C32 C31 H31 109.073 1.50 -S33 C32 C31 H31A 109.073 1.50 -S33 H31 C31 H31A 107.860 1.50 -S33 C31 C32 C33 120.744 1.50 -S33 C31 C32 C37 120.744 1.50 -S33 C33 C32 C37 118.513 1.50 -S33 C32 C33 C34 120.926 1.50 -S33 C32 C33 H33 119.523 1.50 -S33 C34 C33 H33 119.551 1.50 -S33 C33 C34 C35 119.789 1.50 -S33 C33 C34 H34 119.843 1.50 -S33 C35 C34 H34 120.368 1.50 -S33 C34 C35 C36 120.058 1.50 -S33 C34 C35 C38 119.971 1.50 -S33 C36 C35 C38 119.971 1.50 -S33 C35 C36 C37 119.789 1.50 -S33 C35 C36 H36 120.368 1.50 -S33 C37 C36 H36 119.843 1.50 -S33 C32 C37 C36 120.926 1.50 -S33 C32 C37 H37 119.523 1.50 -S33 C36 C37 H37 119.551 1.50 -S33 C35 C38 N39 177.968 1.50 -S33 N3 C6 C7 110.990 1.50 -S33 N3 C6 C8 112.134 2.59 -S33 N3 C6 H6 107.936 1.50 -S33 C7 C6 C8 111.511 2.91 -S33 C7 C6 H6 107.943 1.57 -S33 C8 C6 H6 108.476 1.50 -S33 C6 C7 C28 113.434 2.43 -S33 C6 C7 H7 108.998 1.50 -S33 C6 C7 H7A 108.998 1.50 -S33 C28 C7 H7 108.972 1.50 -S33 C28 C7 H7A 108.972 1.50 -S33 H7 C7 H7A 108.069 1.50 -S33 C7 C28 O29 121.043 1.50 -S33 C7 C28 N30 116.245 1.50 -S33 O29 C28 N30 122.712 1.50 -S33 C28 N30 C31 122.517 1.50 -S33 C28 N30 HN30 118.873 1.94 -S33 C31 N30 HN30 118.610 1.50 -S33 C8 N10 C11 120.973 1.99 -S33 C8 N10 C14 126.301 3.00 -S33 C11 N10 C14 112.727 1.50 -S33 N10 C11 C12 103.192 1.50 -S33 N10 C11 C15 112.246 1.50 -S33 N10 C11 H11 110.260 1.50 -S33 C12 C11 C15 111.268 1.50 -S33 C12 C11 H11 110.282 1.50 -S33 C15 C11 H11 109.755 1.50 -S33 C11 C15 O16 121.102 1.50 -S33 C11 C15 N17 115.131 1.50 -S33 O16 C15 N17 123.767 1.50 -S33 C11 C12 C13 103.507 1.50 -S33 C11 C12 H12 110.824 1.50 -S33 C11 C12 H12A 110.824 1.50 -S33 C13 C12 H12 110.886 1.50 -S33 C13 C12 H12A 110.886 1.50 -S33 H12 C12 H12A 108.922 1.50 -S33 C12 C13 C14 104.327 2.00 -S33 C12 C13 H13 110.864 1.50 -S33 C12 C13 H13A 110.864 1.50 -S33 C14 C13 H13 110.793 1.50 -S33 C14 C13 H13A 110.793 1.50 -S33 H13 C13 H13A 108.899 1.50 -S33 N10 C14 C13 103.293 1.50 -S33 N10 C14 H14 111.063 1.50 -S33 N10 C14 H14A 111.063 1.50 -S33 C13 C14 H14 111.171 1.50 -S33 C13 C14 H14A 111.171 1.50 -S33 H14 C14 H14A 108.998 1.50 -S33 C15 N17 C18 121.597 1.50 -S33 C15 N17 HN17 119.639 3.00 -S33 C18 N17 HN17 118.764 2.16 -S33 N17 C18 C19 112.746 1.93 -S33 N17 C18 H18 108.896 1.50 -S33 N17 C18 H18A 108.896 1.50 -S33 C19 C18 H18 108.968 1.50 -S33 C19 C18 H18A 108.968 1.50 -S33 H18 C18 H18A 107.860 1.50 -S33 C18 C19 C20 120.185 1.50 -S33 C18 C19 C24 120.660 1.50 -S33 C20 C19 C24 119.155 1.50 -S33 C19 C20 C21 119.155 1.50 -S33 C19 C20 C25 120.185 1.50 -S33 C21 C20 C25 120.660 1.50 -S33 C20 C25 N27 112.424 2.20 -S33 C20 C25 H25 109.005 1.50 -S33 C20 C25 H25A 109.005 1.50 -S33 N27 C25 H25 107.542 2.93 -S33 N27 C25 H25A 107.542 2.93 -S33 H25 C25 H25A 107.838 1.50 -S33 C25 N27 HN27 104.789 3.00 -S33 C25 N27 HN2A 104.789 3.00 -S33 HN27 N27 HN2A 107.163 3.00 -S33 C20 C21 C22 120.999 1.50 -S33 C20 C21 H21 119.367 1.50 -S33 C22 C21 H21 119.634 1.50 -S33 C21 C22 C23 119.165 1.50 -S33 C21 C22 H22 120.445 1.50 -S33 C23 C22 H22 120.390 1.50 -S33 CL2 C23 C22 119.272 1.50 -S33 CL2 C23 C24 119.458 1.50 -S33 C22 C23 C24 121.270 1.50 -S33 C19 C24 C23 120.257 1.50 -S33 C19 C24 H24 119.559 1.50 -S33 C23 C24 H24 120.184 1.50 +S33 C1 S26 N3 107.565 1.91 +S33 C1 S26 O5 107.904 1.50 +S33 C1 S26 O42 107.904 1.50 +S33 N3 S26 O5 106.987 1.77 +S33 N3 S26 O42 106.987 1.77 +S33 O5 S26 O42 119.639 1.50 +S33 S26 C1 C40 119.649 1.50 +S33 S26 C1 C47 119.837 1.50 +S33 C40 C1 C47 120.514 1.50 +S33 O44 C45 H45 109.437 1.50 +S33 O44 C45 H45A 109.437 1.50 +S33 O44 C45 H45B 109.437 1.50 +S33 H45 C45 H45A 109.501 1.55 +S33 H45 C45 H45B 109.501 1.55 +S33 H45A C45 H45B 109.501 1.55 +S33 C43 O44 C45 117.425 1.50 +S33 C41 C43 O44 116.671 1.50 +S33 C41 C43 C46 118.518 1.50 +S33 O44 C43 C46 124.811 1.50 +S33 C1 C47 C46 120.180 1.50 +S33 C1 C47 H47 120.112 1.50 +S33 C46 C47 H47 119.708 1.50 +S33 C1 C40 C41 119.243 1.50 +S33 C1 C40 H40 121.073 3.00 +S33 C41 C40 H40 119.684 1.50 +S33 C43 C46 C47 120.050 1.50 +S33 C43 C46 H46 119.886 1.50 +S33 C47 C46 H46 120.064 1.50 +S33 CL4 C41 C40 119.167 1.50 +S33 CL4 C41 C43 119.339 1.50 +S33 C40 C41 C43 121.495 1.50 +S33 C6 C8 O9 120.731 1.71 +S33 C6 C8 N10 117.954 1.50 +S33 O9 C8 N10 121.316 1.50 +S33 C6 N3 S26 121.153 2.15 +S33 C6 N3 HN3 112.671 3.00 +S33 S26 N3 HN3 114.940 3.00 +S33 N30 C31 C32 113.098 2.90 +S33 N30 C31 H31 108.941 1.50 +S33 N30 C31 H31A 108.941 1.50 +S33 C32 C31 H31 109.042 1.50 +S33 C32 C31 H31A 109.042 1.50 +S33 H31 C31 H31A 107.905 1.50 +S33 C31 C32 C33 120.719 1.67 +S33 C31 C32 C37 120.719 1.67 +S33 C33 C32 C37 118.562 1.50 +S33 C32 C33 C34 120.913 1.50 +S33 C32 C33 H33 119.530 1.50 +S33 C34 C33 H33 119.557 1.50 +S33 C33 C34 C35 119.763 1.50 +S33 C33 C34 H34 119.880 1.50 +S33 C35 C34 H34 120.357 1.50 +S33 C34 C35 C36 120.087 1.50 +S33 C34 C35 C38 119.957 1.50 +S33 C36 C35 C38 119.957 1.50 +S33 C35 C36 C37 119.763 1.50 +S33 C35 C36 H36 120.357 1.50 +S33 C37 C36 H36 119.880 1.50 +S33 C32 C37 C36 120.913 1.50 +S33 C32 C37 H37 119.530 1.50 +S33 C36 C37 H37 119.557 1.50 +S33 C35 C38 N39 180.000 3.00 +S33 N3 C6 C7 110.921 3.00 +S33 N3 C6 C8 111.540 3.00 +S33 N3 C6 H6 107.809 1.68 +S33 C7 C6 C8 108.735 3.00 +S33 C7 C6 H6 107.977 1.50 +S33 C8 C6 H6 108.905 1.50 +S33 C6 C7 C28 113.066 3.00 +S33 C6 C7 H7 109.198 1.50 +S33 C6 C7 H7A 109.198 1.50 +S33 C28 C7 H7 109.026 1.50 +S33 C28 C7 H7A 109.026 1.50 +S33 H7 C7 H7A 108.039 1.50 +S33 C7 C28 O29 121.190 1.50 +S33 C7 C28 N30 116.212 2.17 +S33 O29 C28 N30 122.598 1.50 +S33 C28 N30 C31 122.965 2.13 +S33 C28 N30 HN30 118.443 2.87 +S33 C31 N30 HN30 118.591 3.00 +S33 C8 N10 C11 120.951 3.00 +S33 C8 N10 C14 126.637 3.00 +S33 C11 N10 C14 112.412 1.50 +S33 N10 C11 C12 103.260 1.50 +S33 N10 C11 C15 112.728 3.00 +S33 N10 C11 H11 109.771 1.50 +S33 C12 C11 C15 111.511 2.10 +S33 C12 C11 H11 110.057 1.56 +S33 C15 C11 H11 109.504 1.94 +S33 C11 C15 O16 120.606 2.47 +S33 C11 C15 N17 116.543 3.00 +S33 O16 C15 N17 122.851 1.55 +S33 C11 C12 C13 103.478 1.50 +S33 C11 C12 H12 110.937 1.50 +S33 C11 C12 H12A 110.937 1.50 +S33 C13 C12 H12 110.891 1.59 +S33 C13 C12 H12A 110.891 1.59 +S33 H12 C12 H12A 108.880 2.25 +S33 C12 C13 C14 104.260 3.00 +S33 C12 C13 H13 110.897 1.50 +S33 C12 C13 H13A 110.897 1.50 +S33 C14 C13 H13 110.794 1.50 +S33 C14 C13 H13A 110.794 1.50 +S33 H13 C13 H13A 108.871 1.50 +S33 N10 C14 C13 102.887 1.50 +S33 N10 C14 H14 111.135 1.50 +S33 N10 C14 H14A 111.135 1.50 +S33 C13 C14 H14 111.194 1.50 +S33 C13 C14 H14A 111.194 1.50 +S33 H14 C14 H14A 109.021 1.88 +S33 C15 N17 C18 121.937 1.50 +S33 C15 N17 HN17 119.278 3.00 +S33 C18 N17 HN17 118.786 3.00 +S33 N17 C18 C19 112.895 3.00 +S33 N17 C18 H18 108.635 1.50 +S33 N17 C18 H18A 108.635 1.50 +S33 C19 C18 H18 108.956 1.50 +S33 C19 C18 H18A 108.956 1.50 +S33 H18 C18 H18A 107.905 1.50 +S33 C18 C19 C20 120.116 1.75 +S33 C18 C19 C24 120.740 2.06 +S33 C20 C19 C24 119.144 1.50 +S33 C19 C20 C21 119.144 1.50 +S33 C19 C20 C25 120.116 1.75 +S33 C21 C20 C25 120.740 2.06 +S33 C20 C25 N27 115.819 3.00 +S33 C20 C25 H25 109.011 1.50 +S33 C20 C25 H25A 109.011 1.50 +S33 N27 C25 H25 108.258 1.50 +S33 N27 C25 H25A 108.258 1.50 +S33 H25 C25 H25A 107.434 1.50 +S33 C25 N27 HN27 109.190 1.50 +S33 C25 N27 HN2A 109.190 1.50 +S33 HN27 N27 HN2A 108.471 2.31 +S33 C20 C21 C22 120.968 1.50 +S33 C20 C21 H21 119.373 1.50 +S33 C22 C21 H21 119.659 1.50 +S33 C21 C22 C23 119.178 1.50 +S33 C21 C22 H22 120.423 1.50 +S33 C23 C22 H22 120.399 1.50 +S33 CL2 C23 C22 119.261 1.50 +S33 CL2 C23 C24 119.433 1.50 +S33 C22 C23 C24 121.306 1.50 +S33 C19 C24 C23 120.260 1.50 +S33 C19 C24 H24 119.569 1.50 +S33 C23 C24 H24 120.171 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -359,48 +447,48 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -S33 sp3_sp3_38 C6 N3 S26 O5 180.000 10.0 3 -S33 sp2_sp3_9 C40 C1 S26 N3 30.000 10.0 6 -S33 sp2_sp3_13 O9 C8 C6 N3 0.000 10.0 6 -S33 sp2_sp2_1 C6 C8 N10 C11 180.000 5.0 2 -S33 sp3_sp3_28 C7 C6 N3 S26 180.000 10.0 3 -S33 sp2_sp3_62 C33 C32 C31 N30 -90.000 10.0 6 -S33 sp2_sp3_56 C28 N30 C31 C32 120.000 10.0 6 -S33 const_43 C31 C32 C33 C34 180.000 10.0 2 -S33 const_71 C31 C32 C37 C36 180.000 10.0 2 -S33 const_45 C32 C33 C34 C35 0.000 10.0 2 -S33 const_50 C33 C34 C35 C38 180.000 10.0 2 -S33 const_55 C38 C35 C36 C37 180.000 10.0 2 -S33 other_tor_1 N39 C38 C35 C34 90.000 10.0 1 -S33 const_57 C35 C36 C37 C32 0.000 10.0 2 -S33 sp3_sp3_40 N3 C6 C7 C28 180.000 10.0 3 -S33 sp2_sp3_20 O29 C28 C7 C6 120.000 10.0 6 -S33 sp2_sp2_9 C7 C28 N30 C31 180.000 5.0 2 -S33 sp2_sp3_5 C8 N10 C11 C15 -60.000 10.0 6 -S33 sp2_sp3_28 C8 N10 C14 C13 180.000 10.0 6 -S33 const_63 S26 C1 C47 C46 180.000 10.0 2 -S33 const_23 S26 C1 C40 C41 180.000 10.0 2 -S33 sp2_sp3_31 O16 C15 C11 N10 0.000 10.0 6 -S33 sp3_sp3_4 C15 C11 C12 C13 180.000 10.0 3 -S33 sp2_sp2_7 O16 C15 N17 C18 0.000 5.0 2 -S33 sp3_sp3_10 C11 C12 C13 C14 60.000 10.0 3 -S33 sp3_sp3_19 C12 C13 C14 N10 -60.000 10.0 3 -S33 sp2_sp3_38 C15 N17 C18 C19 120.000 10.0 6 -S33 sp2_sp3_44 C20 C19 C18 N17 -90.000 10.0 6 -S33 const_sp2_sp2_4 C18 C19 C20 C25 0.000 5.0 2 -S33 const_67 C18 C19 C24 C23 180.000 10.0 2 -S33 sp2_sp3_50 C19 C20 C25 N27 -90.000 10.0 6 -S33 const_sp2_sp2_7 C25 C20 C21 C22 180.000 5.0 2 -S33 sp3_sp3_56 H45 C45 O44 C43 -60.000 10.0 3 -S33 sp3_sp3_49 C20 C25 N27 HN27 180.000 10.0 3 -S33 const_sp2_sp2_9 C20 C21 C22 C23 0.000 5.0 2 -S33 const_14 C21 C22 C23 CL2 180.000 10.0 2 -S33 const_19 CL2 C23 C24 C19 180.000 10.0 2 -S33 sp2_sp2_13 C41 C43 O44 C45 180.000 5.0 2 -S33 const_35 O44 C43 C46 C47 180.000 10.0 2 -S33 const_32 CL4 C41 C43 O44 0.000 10.0 2 -S33 const_37 C43 C46 C47 C1 0.000 10.0 2 -S33 const_26 C1 C40 C41 CL4 180.000 10.0 2 +S33 sp3_sp3_1 C6 N3 S26 O5 180.000 10.0 3 +S33 sp2_sp3_1 C40 C1 S26 N3 30.000 20.0 6 +S33 sp2_sp3_2 O9 C8 C6 N3 0.000 20.0 6 +S33 sp2_sp2_1 C6 C8 N10 C11 180.000 5.0 2 +S33 sp3_sp3_2 C7 C6 N3 S26 180.000 10.0 3 +S33 sp2_sp3_3 C33 C32 C31 N30 -90.000 20.0 6 +S33 sp2_sp3_4 C28 N30 C31 C32 120.000 20.0 6 +S33 const_0 C31 C32 C33 C34 180.000 0.0 1 +S33 const_1 C31 C32 C37 C36 180.000 0.0 1 +S33 const_2 C32 C33 C34 C35 0.000 0.0 1 +S33 const_3 C33 C34 C35 C38 180.000 0.0 1 +S33 const_4 C38 C35 C36 C37 180.000 0.0 1 +S33 const_5 C35 C36 C37 C32 0.000 0.0 1 +S33 sp3_sp3_3 N3 C6 C7 C28 180.000 10.0 3 +S33 sp2_sp3_5 O29 C28 C7 C6 120.000 20.0 6 +S33 sp2_sp2_2 C7 C28 N30 C31 180.000 5.0 2 +S33 sp2_sp3_6 C8 N10 C11 C15 -60.000 20.0 6 +S33 sp2_sp3_7 C8 N10 C14 C13 180.000 20.0 6 +S33 const_6 S26 C1 C47 C46 180.000 0.0 1 +S33 const_7 S26 C1 C40 C41 180.000 0.0 1 +S33 sp2_sp3_8 O16 C15 C11 N10 0.000 20.0 6 +S33 sp3_sp3_4 C15 C11 C12 C13 180.000 10.0 3 +S33 sp2_sp2_3 O16 C15 N17 C18 0.000 5.0 2 +S33 sp3_sp3_5 C11 C12 C13 C14 60.000 10.0 3 +S33 sp3_sp3_6 C12 C13 C14 N10 -60.000 10.0 3 +S33 sp2_sp3_9 C15 N17 C18 C19 120.000 20.0 6 +S33 sp2_sp3_10 C20 C19 C18 N17 -90.000 20.0 6 +S33 const_8 C18 C19 C20 C25 0.000 0.0 1 +S33 const_9 C18 C19 C24 C23 180.000 0.0 1 +S33 sp2_sp3_11 C19 C20 C25 N27 -90.000 20.0 6 +S33 const_10 C25 C20 C21 C22 180.000 0.0 1 +S33 sp2_sp3_12 H45 C45 O44 C43 -60.000 20.0 3 +S33 sp3_sp3_7 C20 C25 N27 HN27 180.000 10.0 3 +S33 const_11 C20 C21 C22 C23 0.000 0.0 1 +S33 const_12 C21 C22 C23 CL2 180.000 0.0 1 +S33 const_13 CL2 C23 C24 C19 180.000 0.0 1 +S33 sp2_sp2_4 C41 C43 O44 C45 180.000 5.0 2 +S33 const_14 O44 C43 C46 C47 180.000 0.0 1 +S33 const_15 CL4 C41 C43 O44 0.000 0.0 1 +S33 const_16 C43 C46 C47 C1 0.000 0.0 1 +S33 const_17 C1 C40 C41 CL4 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -409,94 +497,126 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -S33 chir_1 S26 O5 O42 N3 both -S33 chir_2 C6 N3 C8 C7 positive -S33 chir_3 C11 N10 C15 C12 positive -S33 chir_4 N3 S26 C6 HN3 both +S33 chir_1 C6 N3 C8 C7 positive +S33 chir_2 C11 N10 C15 C12 positive +S33 chir_3 S26 O5 O42 N3 both +S33 chir_4 N3 S26 C6 HN3 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -S33 plan-1 C1 0.020 -S33 plan-1 C40 0.020 -S33 plan-1 C41 0.020 -S33 plan-1 C43 0.020 -S33 plan-1 C46 0.020 -S33 plan-1 C47 0.020 -S33 plan-1 CL4 0.020 -S33 plan-1 H40 0.020 -S33 plan-1 H46 0.020 -S33 plan-1 H47 0.020 -S33 plan-1 O44 0.020 -S33 plan-1 S26 0.020 -S33 plan-2 C31 0.020 -S33 plan-2 C32 0.020 -S33 plan-2 C33 0.020 -S33 plan-2 C34 0.020 -S33 plan-2 C35 0.020 -S33 plan-2 C36 0.020 -S33 plan-2 C37 0.020 -S33 plan-2 C38 0.020 -S33 plan-2 H33 0.020 -S33 plan-2 H34 0.020 -S33 plan-2 H36 0.020 -S33 plan-2 H37 0.020 -S33 plan-3 C18 0.020 -S33 plan-3 C19 0.020 -S33 plan-3 C20 0.020 -S33 plan-3 C21 0.020 -S33 plan-3 C22 0.020 -S33 plan-3 C23 0.020 -S33 plan-3 C24 0.020 -S33 plan-3 C25 0.020 -S33 plan-3 CL2 0.020 -S33 plan-3 H21 0.020 -S33 plan-3 H22 0.020 -S33 plan-3 H24 0.020 -S33 plan-4 C6 0.020 -S33 plan-4 C8 0.020 -S33 plan-4 N10 0.020 -S33 plan-4 O9 0.020 -S33 plan-5 C28 0.020 -S33 plan-5 C7 0.020 -S33 plan-5 N30 0.020 -S33 plan-5 O29 0.020 -S33 plan-6 C28 0.020 -S33 plan-6 C31 0.020 -S33 plan-6 HN30 0.020 -S33 plan-6 N30 0.020 -S33 plan-7 C11 0.020 -S33 plan-7 C14 0.020 -S33 plan-7 C8 0.020 -S33 plan-7 N10 0.020 -S33 plan-8 C11 0.020 -S33 plan-8 C15 0.020 -S33 plan-8 N17 0.020 -S33 plan-8 O16 0.020 -S33 plan-9 C15 0.020 -S33 plan-9 C18 0.020 -S33 plan-9 HN17 0.020 -S33 plan-9 N17 0.020 +S33 plan-1 C1 0.020 +S33 plan-1 C40 0.020 +S33 plan-1 C41 0.020 +S33 plan-1 C43 0.020 +S33 plan-1 C46 0.020 +S33 plan-1 C47 0.020 +S33 plan-1 CL4 0.020 +S33 plan-1 H40 0.020 +S33 plan-1 H46 0.020 +S33 plan-1 H47 0.020 +S33 plan-1 O44 0.020 +S33 plan-1 S26 0.020 +S33 plan-2 C31 0.020 +S33 plan-2 C32 0.020 +S33 plan-2 C33 0.020 +S33 plan-2 C34 0.020 +S33 plan-2 C35 0.020 +S33 plan-2 C36 0.020 +S33 plan-2 C37 0.020 +S33 plan-2 C38 0.020 +S33 plan-2 H33 0.020 +S33 plan-2 H34 0.020 +S33 plan-2 H36 0.020 +S33 plan-2 H37 0.020 +S33 plan-3 C18 0.020 +S33 plan-3 C19 0.020 +S33 plan-3 C20 0.020 +S33 plan-3 C21 0.020 +S33 plan-3 C22 0.020 +S33 plan-3 C23 0.020 +S33 plan-3 C24 0.020 +S33 plan-3 C25 0.020 +S33 plan-3 CL2 0.020 +S33 plan-3 H21 0.020 +S33 plan-3 H22 0.020 +S33 plan-3 H24 0.020 +S33 plan-4 C6 0.020 +S33 plan-4 C8 0.020 +S33 plan-4 N10 0.020 +S33 plan-4 O9 0.020 +S33 plan-5 C28 0.020 +S33 plan-5 C7 0.020 +S33 plan-5 N30 0.020 +S33 plan-5 O29 0.020 +S33 plan-6 C28 0.020 +S33 plan-6 C31 0.020 +S33 plan-6 HN30 0.020 +S33 plan-6 N30 0.020 +S33 plan-7 C11 0.020 +S33 plan-7 C14 0.020 +S33 plan-7 C8 0.020 +S33 plan-7 N10 0.020 +S33 plan-8 C11 0.020 +S33 plan-8 C15 0.020 +S33 plan-8 N17 0.020 +S33 plan-8 O16 0.020 +S33 plan-9 C15 0.020 +S33 plan-9 C18 0.020 +S33 plan-9 HN17 0.020 +S33 plan-9 N17 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +S33 ring-1 C1 YES +S33 ring-1 C43 YES +S33 ring-1 C47 YES +S33 ring-1 C40 YES +S33 ring-1 C46 YES +S33 ring-1 C41 YES +S33 ring-2 C32 YES +S33 ring-2 C33 YES +S33 ring-2 C34 YES +S33 ring-2 C35 YES +S33 ring-2 C36 YES +S33 ring-2 C37 YES +S33 ring-3 N10 NO +S33 ring-3 C11 NO +S33 ring-3 C12 NO +S33 ring-3 C13 NO +S33 ring-3 C14 NO +S33 ring-4 C19 YES +S33 ring-4 C20 YES +S33 ring-4 C21 YES +S33 ring-4 C22 YES +S33 ring-4 C23 YES +S33 ring-4 C24 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -S33 SMILES ACDLabs 12.01 O=C(NCc1cc(Cl)ccc1CN)C4N(C(=O)C(NS(=O)(=O)c2ccc(OC)c(Cl)c2)CC(=O)NCc3ccc(C#N)cc3)CCC4 -S33 InChI InChI 1.03 InChI=1S/C32H34Cl2N6O6S/c1-46-29-11-10-25(14-26(29)34)47(44,45)39-27(15-30(41)37-18-21-6-4-20(16-35)5-7-21)32(43)40-12-2-3-28(40)31(42)38-19-23-13-24(33)9-8-22(23)17-36/h4-11,13-14,27-28,39H,2-3,12,15,17-19,36H2,1H3,(H,37,41)(H,38,42)/t27-,28-/m0/s1 -S33 InChIKey InChI 1.03 MSHHPYQVXLZTQG-NSOVKSMOSA-N -S33 SMILES_CANONICAL CACTVS 3.370 COc1ccc(cc1Cl)[S](=O)(=O)N[C@@H](CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCC[C@H]3C(=O)NCc4cc(Cl)ccc4CN -S33 SMILES CACTVS 3.370 COc1ccc(cc1Cl)[S](=O)(=O)N[CH](CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCC[CH]3C(=O)NCc4cc(Cl)ccc4CN -S33 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 COc1ccc(cc1Cl)S(=O)(=O)N[C@@H](CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCC[C@H]3C(=O)NCc4cc(ccc4CN)Cl -S33 SMILES "OpenEye OEToolkits" 1.7.2 COc1ccc(cc1Cl)S(=O)(=O)NC(CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCCC3C(=O)NCc4cc(ccc4CN)Cl +S33 SMILES ACDLabs 12.01 "O=C(NCc1cc(Cl)ccc1CN)C4N(C(=O)C(NS(=O)(=O)c2ccc(OC)c(Cl)c2)CC(=O)NCc3ccc(C#N)cc3)CCC4" +S33 InChI InChI 1.03 "InChI=1S/C32H34Cl2N6O6S/c1-46-29-11-10-25(14-26(29)34)47(44,45)39-27(15-30(41)37-18-21-6-4-20(16-35)5-7-21)32(43)40-12-2-3-28(40)31(42)38-19-23-13-24(33)9-8-22(23)17-36/h4-11,13-14,27-28,39H,2-3,12,15,17-19,36H2,1H3,(H,37,41)(H,38,42)/t27-,28-/m0/s1" +S33 InChIKey InChI 1.03 MSHHPYQVXLZTQG-NSOVKSMOSA-N +S33 SMILES_CANONICAL CACTVS 3.370 "COc1ccc(cc1Cl)[S](=O)(=O)N[C@@H](CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCC[C@H]3C(=O)NCc4cc(Cl)ccc4CN" +S33 SMILES CACTVS 3.370 "COc1ccc(cc1Cl)[S](=O)(=O)N[CH](CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCC[CH]3C(=O)NCc4cc(Cl)ccc4CN" +S33 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "COc1ccc(cc1Cl)S(=O)(=O)N[C@@H](CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCC[C@H]3C(=O)NCc4cc(ccc4CN)Cl" +S33 SMILES "OpenEye OEToolkits" 1.7.2 "COc1ccc(cc1Cl)S(=O)(=O)NC(CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCCC3C(=O)NCc4cc(ccc4CN)Cl" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -S33 acedrg 243 "dictionary generator" -S33 acedrg_database 11 "data source" -S33 rdkit 2017.03.2 "Chemoinformatics tool" -S33 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +S33 acedrg 326 "dictionary generator" +S33 acedrg_database 12 "data source" +S33 rdkit 2023.03.3 "Chemoinformatics tool" +S33 servalcat 0.4.120 'optimization tool' diff --git a/s/S38.cif b/s/S38.cif index 93961cc19..4551e6f91 100644 --- a/s/S38.cif +++ b/s/S38.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,99 +7,140 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -S38 S38 4-cyano-N-[(1S,2R)-2-phenylcyclopropyl]benzamide NON-POLYMER 34 20 . -# +S38 S38 "4-cyano-N-[(1S,2R)-2-phenylcyclopropyl]benzamide" NON-POLYMER 34 20 . + data_comp_S38 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -S38 C1 C CR16 0 54.662 53.716 73.205 -S38 C2 C CR6 0 53.603 52.967 73.707 -S38 C3 C CR16 0 52.998 53.338 74.902 -S38 C4 C CR16 0 53.454 54.451 75.588 -S38 C5 C CR6 0 54.510 55.206 75.094 -S38 C6 C CR16 0 55.108 54.827 73.899 -S38 C7 C C 0 55.008 56.410 75.829 -S38 N8 N NH1 0 54.086 57.329 76.203 -S38 C9 C CH1 0 54.371 58.386 77.151 -S38 C10 C CH1 0 54.862 58.014 78.542 -S38 C11 C CH2 0 53.469 58.533 78.346 -S38 C12 C CR6 0 55.929 58.804 79.221 -S38 C13 C CR16 0 57.119 59.106 78.564 -S38 C14 C CR16 0 58.114 59.843 79.195 -S38 C15 C CR16 0 57.932 60.289 80.489 -S38 C16 C CR16 0 56.759 60.000 81.153 -S38 C17 C CR16 0 55.763 59.262 80.525 -S38 O18 O O 0 56.210 56.540 76.060 -S38 C19 C CSP 0 53.135 51.809 72.989 -S38 N20 N NSP 0 52.746 50.930 72.357 -S38 H1 H H 0 55.076 53.471 72.397 -S38 H3 H H 0 52.282 52.836 75.247 -S38 H4 H H 0 53.041 54.699 76.396 -S38 H6 H H 0 55.825 55.331 73.556 -S38 HN8 H H 0 53.289 57.287 75.849 -S38 H9 H H 0 54.750 59.217 76.775 -S38 H10 H H 0 54.915 57.051 78.697 -S38 H11 H H 0 52.734 57.901 78.438 -S38 H11A H H 0 53.275 59.434 78.658 -S38 H13 H H 0 57.250 58.804 77.680 -S38 H14 H H 0 58.915 60.039 78.736 -S38 H15 H H 0 58.608 60.790 80.917 -S38 H16 H H 0 56.631 60.302 82.038 -S38 H17 H H 0 54.962 59.068 80.985 +S38 C1 C1 C CR16 0 54.901 53.543 73.311 +S38 C2 C2 C CR6 0 53.708 52.896 73.587 +S38 C3 C3 C CR16 0 52.864 53.398 74.564 +S38 C4 C4 C CR16 0 53.214 54.542 75.254 +S38 C5 C5 C CR6 0 54.415 55.200 75.003 +S38 C6 C6 C CR16 0 55.243 54.684 74.011 +S38 C7 C7 C C 0 54.868 56.455 75.705 +S38 N8 N8 N NH1 0 53.968 57.144 76.474 +S38 C9 C9 C CH1 0 54.261 58.261 77.338 +S38 C10 C10 C CH1 0 54.919 58.014 78.704 +S38 C11 C11 C CH2 0 53.485 58.442 78.610 +S38 C12 C12 C CR6 0 55.982 58.887 79.278 +S38 C13 C13 C CR16 0 57.150 59.161 78.575 +S38 C14 C14 C CR16 0 58.139 59.968 79.114 +S38 C15 C15 C CR16 0 57.987 60.505 80.370 +S38 C16 C16 C CR16 0 56.847 60.240 81.087 +S38 C17 C17 C CR16 0 55.855 59.433 80.551 +S38 O18 O18 O O 0 56.040 56.841 75.642 +S38 C19 C19 C CSP 0 53.345 51.706 72.861 +S38 N20 N20 N NSP 0 53.058 50.761 72.286 +S38 H1 H1 H H 0 55.481 53.208 72.648 +S38 H3 H3 H H 0 52.050 52.964 74.758 +S38 H4 H4 H H 0 52.633 54.864 75.919 +S38 H6 H6 H H 0 56.057 55.112 73.812 +S38 HN8 HN8 H H 0 53.121 56.961 76.430 +S38 H9 H9 H H 0 54.537 59.089 76.877 +S38 H10 H10 H H 0 55.040 57.063 78.907 +S38 H11 H11 H H 0 52.800 57.780 78.820 +S38 H11A H11A H H 0 53.266 59.352 78.880 +S38 H13 H13 H H 0 57.266 58.798 77.709 +S38 H14 H14 H H 0 58.921 60.147 78.617 +S38 H15 H15 H H 0 58.662 61.053 80.737 +S38 H16 H16 H H 0 56.737 60.606 81.950 +S38 H17 H17 H H 0 55.074 59.260 81.056 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +S38 C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +S38 C2 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +S38 C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +S38 C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +S38 C5 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +S38 C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +S38 C7 C(C[6a]C[6a]2)(NC[3]H)(O) +S38 N8 N(C[3]C[3]2H)(CC[6a]O)(H) +S38 C9 C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(NCH)(H){2|C<3>} +S38 C10 C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HN)(H){2|C<3>,2|H<1>} +S38 C11 C[3](C[3]C[6a]C[3]H)(C[3]C[3]HN)(H)2{2|C<3>} +S38 C12 C[6a](C[6a]C[6a]H)2(C[3]C[3]2H){1|C<3>,1|N<3>,5|H<1>} +S38 C13 C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|C<3>,2|C<4>,3|H<1>} +S38 C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +S38 C15 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +S38 C16 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +S38 C17 C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|C<3>,2|C<4>,3|H<1>} +S38 O18 O(CC[6a]N) +S38 C19 C(C[6a]C[6a]2)(N) +S38 N20 N(CC[6a]) +S38 H1 H(C[6a]C[6a]2) +S38 H3 H(C[6a]C[6a]2) +S38 H4 H(C[6a]C[6a]2) +S38 H6 H(C[6a]C[6a]2) +S38 HN8 H(NC[3]C) +S38 H9 H(C[3]C[3]2N) +S38 H10 H(C[3]C[6a]C[3]2) +S38 H11 H(C[3]C[3]2H) +S38 H11A H(C[3]C[3]2H) +S38 H13 H(C[6a]C[6a]2) +S38 H14 H(C[6a]C[6a]2) +S38 H15 H(C[6a]C[6a]2) +S38 H16 H(C[6a]C[6a]2) +S38 H17 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -S38 C1 C2 DOUBLE y 1.386 0.0109 1.386 0.0109 -S38 C1 C6 SINGLE y 1.381 0.0100 1.381 0.0100 -S38 C2 C3 SINGLE y 1.386 0.0109 1.386 0.0109 -S38 C2 C19 SINGLE n 1.441 0.0112 1.441 0.0112 -S38 C3 C4 DOUBLE y 1.381 0.0100 1.381 0.0100 -S38 C4 C5 SINGLE y 1.385 0.0100 1.385 0.0100 -S38 C5 C6 DOUBLE y 1.385 0.0100 1.385 0.0100 -S38 C5 C7 SINGLE n 1.495 0.0106 1.495 0.0106 -S38 C7 N8 SINGLE n 1.343 0.0186 1.343 0.0186 -S38 C7 O18 DOUBLE n 1.230 0.0114 1.230 0.0114 -S38 N8 C9 SINGLE n 1.443 0.0200 1.443 0.0200 -S38 C9 C10 SINGLE n 1.514 0.0184 1.514 0.0184 -S38 C9 C11 SINGLE n 1.506 0.0108 1.506 0.0108 -S38 C10 C11 SINGLE n 1.502 0.0110 1.502 0.0110 -S38 C10 C12 SINGLE n 1.491 0.0100 1.491 0.0100 -S38 C12 C13 DOUBLE y 1.388 0.0104 1.388 0.0104 -S38 C12 C17 SINGLE y 1.388 0.0104 1.388 0.0104 -S38 C13 C14 SINGLE y 1.386 0.0100 1.386 0.0100 -S38 C14 C15 DOUBLE y 1.376 0.0124 1.376 0.0124 -S38 C15 C16 SINGLE y 1.374 0.0127 1.374 0.0127 -S38 C16 C17 DOUBLE y 1.386 0.0100 1.386 0.0100 -S38 C19 N20 TRIPLE n 1.149 0.0200 1.149 0.0200 -S38 C1 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -S38 C3 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -S38 C4 H4 SINGLE n 1.082 0.0130 0.941 0.0168 -S38 C6 H6 SINGLE n 1.082 0.0130 0.941 0.0168 -S38 N8 HN8 SINGLE n 1.016 0.0100 0.872 0.0200 -S38 C9 H9 SINGLE n 1.089 0.0100 0.987 0.0159 -S38 C10 H10 SINGLE n 1.089 0.0100 0.977 0.0200 -S38 C11 H11 SINGLE n 1.089 0.0100 0.973 0.0200 -S38 C11 H11A SINGLE n 1.089 0.0100 0.973 0.0200 -S38 C13 H13 SINGLE n 1.082 0.0130 0.944 0.0169 -S38 C14 H14 SINGLE n 1.082 0.0130 0.944 0.0175 -S38 C15 H15 SINGLE n 1.082 0.0130 0.944 0.0161 -S38 C16 H16 SINGLE n 1.082 0.0130 0.944 0.0175 -S38 C17 H17 SINGLE n 1.082 0.0130 0.944 0.0169 +S38 C1 C2 DOUBLE y 1.388 0.0115 1.388 0.0115 +S38 C1 C6 SINGLE y 1.381 0.0100 1.381 0.0100 +S38 C2 C3 SINGLE y 1.388 0.0115 1.388 0.0115 +S38 C2 C19 SINGLE n 1.440 0.0107 1.440 0.0107 +S38 C3 C4 DOUBLE y 1.381 0.0100 1.381 0.0100 +S38 C4 C5 SINGLE y 1.386 0.0100 1.386 0.0100 +S38 C5 C6 DOUBLE y 1.386 0.0100 1.386 0.0100 +S38 C5 C7 SINGLE n 1.495 0.0100 1.495 0.0100 +S38 C7 N8 SINGLE n 1.344 0.0170 1.344 0.0170 +S38 C7 O18 DOUBLE n 1.232 0.0100 1.232 0.0100 +S38 N8 C9 SINGLE n 1.437 0.0100 1.437 0.0100 +S38 C9 C10 SINGLE n 1.532 0.0114 1.532 0.0114 +S38 C9 C11 SINGLE n 1.500 0.0118 1.500 0.0118 +S38 C10 C11 SINGLE n 1.495 0.0142 1.495 0.0142 +S38 C10 C12 SINGLE n 1.485 0.0100 1.485 0.0100 +S38 C12 C13 DOUBLE y 1.387 0.0111 1.387 0.0111 +S38 C12 C17 SINGLE y 1.387 0.0111 1.387 0.0111 +S38 C13 C14 SINGLE y 1.386 0.0100 1.386 0.0100 +S38 C14 C15 DOUBLE y 1.376 0.0151 1.376 0.0151 +S38 C15 C16 SINGLE y 1.375 0.0155 1.375 0.0155 +S38 C16 C17 DOUBLE y 1.386 0.0100 1.386 0.0100 +S38 C19 N20 TRIPLE n 1.143 0.0104 1.143 0.0104 +S38 C1 H1 SINGLE n 1.085 0.0150 0.943 0.0163 +S38 C3 H3 SINGLE n 1.085 0.0150 0.943 0.0163 +S38 C4 H4 SINGLE n 1.085 0.0150 0.942 0.0169 +S38 C6 H6 SINGLE n 1.085 0.0150 0.942 0.0169 +S38 N8 HN8 SINGLE n 1.013 0.0120 0.871 0.0200 +S38 C9 H9 SINGLE n 1.092 0.0100 0.987 0.0200 +S38 C10 H10 SINGLE n 1.092 0.0100 0.980 0.0185 +S38 C11 H11 SINGLE n 1.092 0.0100 0.975 0.0179 +S38 C11 H11A SINGLE n 1.092 0.0100 0.975 0.0179 +S38 C13 H13 SINGLE n 1.085 0.0150 0.946 0.0200 +S38 C14 H14 SINGLE n 1.085 0.0150 0.944 0.0180 +S38 C15 H15 SINGLE n 1.085 0.0150 0.944 0.0170 +S38 C16 H16 SINGLE n 1.085 0.0150 0.944 0.0180 +S38 C17 H17 SINGLE n 1.085 0.0150 0.946 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -108,67 +148,68 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -S38 C2 C1 C6 119.833 1.50 -S38 C2 C1 H1 120.346 1.50 -S38 C6 C1 H1 119.821 1.50 -S38 C1 C2 C3 120.103 1.50 -S38 C1 C2 C19 119.949 1.50 -S38 C3 C2 C19 119.949 1.50 -S38 C2 C3 C4 119.833 1.50 -S38 C2 C3 H3 120.346 1.50 -S38 C4 C3 H3 119.821 1.50 -S38 C3 C4 C5 120.600 1.50 -S38 C3 C4 H4 119.603 1.50 -S38 C5 C4 H4 119.797 1.50 -S38 C4 C5 C6 119.030 1.50 -S38 C4 C5 C7 120.485 2.89 -S38 C6 C5 C7 120.485 2.89 -S38 C1 C6 C5 120.600 1.50 -S38 C1 C6 H6 119.603 1.50 -S38 C5 C6 H6 119.797 1.50 -S38 C5 C7 N8 116.695 1.95 -S38 C5 C7 O18 120.728 1.50 -S38 N8 C7 O18 122.577 1.58 -S38 C7 N8 C9 121.907 2.85 -S38 C7 N8 HN8 118.774 2.02 -S38 C9 N8 HN8 119.320 1.50 -S38 N8 C9 C10 118.171 2.10 -S38 N8 C9 C11 118.171 2.10 -S38 N8 C9 H9 116.114 1.50 -S38 C10 C9 C11 58.975 1.50 -S38 C10 C9 H9 115.443 2.32 -S38 C11 C9 H9 116.756 1.50 -S38 C9 C10 C11 59.656 1.50 -S38 C9 C10 C12 121.561 1.98 -S38 C9 C10 H10 113.846 1.99 -S38 C11 C10 C12 122.784 1.68 -S38 C11 C10 H10 114.403 1.50 -S38 C12 C10 H10 114.411 1.50 -S38 C9 C11 C10 61.679 1.50 -S38 C9 C11 H11 117.644 1.50 -S38 C9 C11 H11A 117.644 1.50 -S38 C10 C11 H11 117.642 1.50 -S38 C10 C11 H11A 117.642 1.50 -S38 H11 C11 H11A 114.868 1.50 -S38 C10 C12 C13 120.986 2.38 -S38 C10 C12 C17 120.986 2.38 -S38 C13 C12 C17 118.027 1.50 -S38 C12 C13 C14 120.798 1.50 -S38 C12 C13 H13 119.421 1.50 -S38 C14 C13 H13 119.781 1.50 -S38 C13 C14 C15 120.264 1.50 -S38 C13 C14 H14 119.781 1.50 -S38 C15 C14 H14 119.955 1.50 -S38 C14 C15 C16 119.849 1.50 -S38 C14 C15 H15 120.075 1.50 -S38 C16 C15 H15 120.075 1.50 -S38 C15 C16 C17 120.264 1.50 -S38 C15 C16 H16 119.955 1.50 -S38 C17 C16 H16 119.781 1.50 -S38 C12 C17 C16 120.798 1.50 -S38 C12 C17 H17 119.421 1.50 -S38 C16 C17 H17 119.781 1.50 -S38 C2 C19 N20 177.968 1.50 +S38 C2 C1 C6 119.793 1.50 +S38 C2 C1 H1 120.342 1.50 +S38 C6 C1 H1 119.865 1.50 +S38 C1 C2 C3 120.117 1.50 +S38 C1 C2 C19 119.942 1.50 +S38 C3 C2 C19 119.942 1.50 +S38 C2 C3 C4 119.793 1.50 +S38 C2 C3 H3 120.342 1.50 +S38 C4 C3 H3 119.865 1.50 +S38 C3 C4 C5 120.598 1.50 +S38 C3 C4 H4 119.608 1.50 +S38 C5 C4 H4 119.794 1.50 +S38 C4 C5 C6 119.102 1.50 +S38 C4 C5 C7 120.449 3.00 +S38 C6 C5 C7 120.449 3.00 +S38 C1 C6 C5 120.598 1.50 +S38 C1 C6 H6 119.608 1.50 +S38 C5 C6 H6 119.794 1.50 +S38 C5 C7 N8 116.748 1.50 +S38 C5 C7 O18 122.276 1.50 +S38 N8 C7 O18 120.976 1.50 +S38 C7 N8 C9 122.987 3.00 +S38 C7 N8 HN8 120.237 1.50 +S38 C9 N8 HN8 116.776 3.00 +S38 N8 C9 C10 117.852 3.00 +S38 N8 C9 C11 119.498 3.00 +S38 N8 C9 H9 115.481 1.50 +S38 C10 C9 C11 58.901 1.50 +S38 C10 C9 H9 115.575 1.50 +S38 C11 C9 H9 116.168 1.50 +S38 C9 C10 C11 59.653 1.50 +S38 C9 C10 C12 121.690 3.00 +S38 C9 C10 H10 113.578 1.50 +S38 C11 C10 C12 122.671 2.42 +S38 C11 C10 H10 114.518 1.50 +S38 C12 C10 H10 114.330 1.54 +S38 C9 C11 C10 61.446 1.50 +S38 C9 C11 H11 117.661 1.50 +S38 C9 C11 H11A 117.661 1.50 +S38 C10 C11 H11 117.699 1.50 +S38 C10 C11 H11A 117.699 1.50 +S38 H11 C11 H11A 114.850 2.58 +S38 C10 C12 C13 121.019 3.00 +S38 C10 C12 C17 121.019 3.00 +S38 C13 C12 C17 117.961 1.50 +S38 C12 C13 C14 120.829 1.50 +S38 C12 C13 H13 119.428 1.50 +S38 C14 C13 H13 119.752 1.50 +S38 C13 C14 C15 120.262 1.50 +S38 C13 C14 H14 119.767 1.50 +S38 C15 C14 H14 119.971 1.50 +S38 C14 C15 C16 119.838 1.50 +S38 C14 C15 H15 120.081 1.50 +S38 C16 C15 H15 120.081 1.50 +S38 C15 C16 C17 120.262 1.50 +S38 C15 C16 H16 119.971 1.50 +S38 C17 C16 H16 119.767 1.50 +S38 C12 C17 C16 120.829 1.50 +S38 C12 C17 H17 119.428 1.50 +S38 C16 C17 H17 119.752 1.50 +S38 C2 C19 N20 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -179,25 +220,25 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -S38 const_22 C6 C1 C2 C19 180.000 10.0 2 -S38 const_43 H1 C1 C6 C5 180.000 10.0 2 -S38 const_sp2_sp2_5 C12 C13 C14 C15 0.000 5.0 2 -S38 const_47 C11 C10 C9 H9 180.000 10.0 2 -S38 const_sp2_sp2_7 H13 C13 C14 C15 180.000 5.0 2 -S38 const_11 H14 C14 C15 C16 180.000 10.0 2 -S38 const_15 H15 C15 C16 C17 180.000 10.0 2 -S38 const_19 H16 C16 C17 C12 180.000 10.0 2 -S38 sp2_sp2_1 C4 C5 C7 N8 180.000 5.0 2 -S38 const_29 C2 C3 C4 C5 0.000 10.0 2 -S38 const_31 H3 C3 C4 C5 180.000 10.0 2 -S38 const_36 H4 C4 C5 C7 0.000 10.0 2 -S38 const_41 C2 C1 C6 C5 0.000 10.0 2 -S38 sp2_sp2_3 C6 C5 C7 N8 0.000 5.0 2 -S38 sp2_sp3_1 C7 N8 C9 C10 0.000 10.0 6 -S38 sp2_sp3_3 C7 N8 C9 H9 -120.000 10.0 6 -S38 sp3_sp3_22 H11 C11 C9 N8 60.000 10.0 3 -S38 sp3_sp3_1 C11 C10 C9 N8 60.000 10.0 3 -S38 sp2_sp3_10 C17 C12 C10 C9 -30.000 10.0 6 +S38 const_0 C6 C1 C2 C19 180.000 0.0 1 +S38 const_1 C2 C1 C6 C5 0.000 0.0 1 +S38 const_2 C10 C12 C13 C14 180.000 0.0 1 +S38 const_3 C10 C12 C17 H17 0.000 0.0 1 +S38 const_4 C12 C13 C14 C15 0.000 0.0 1 +S38 const_5 C13 C14 C15 C16 0.000 0.0 1 +S38 const_6 C14 C15 C16 C17 0.000 0.0 1 +S38 const_7 C15 C16 C17 C12 0.000 0.0 1 +S38 const_8 C19 C2 C3 C4 180.000 0.0 1 +S38 const_9 C2 C3 C4 C5 0.000 0.0 1 +S38 const_10 C3 C4 C5 C7 180.000 0.0 1 +S38 const_11 C7 C5 C6 C1 180.000 0.0 1 +S38 sp2_sp2_1 C4 C5 C7 N8 180.000 5.0 2 +S38 sp2_sp2_2 O18 C7 N8 C9 0.000 5.0 2 +S38 sp2_sp3_1 C7 N8 C9 C10 0.000 20.0 6 +S38 sp3_sp3_1 C10 C11 C9 N8 180.000 10.0 3 +S38 sp3_sp3_2 C11 C10 C9 N8 60.000 10.0 3 +S38 sp2_sp3_2 C13 C12 C10 C11 -90.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -206,64 +247,88 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -S38 chir_1 C9 N8 C10 C11 positive -S38 chir_2 C10 C9 C12 C11 negative +S38 chir_1 C9 N8 C10 C11 positive +S38 chir_2 C10 C9 C12 C11 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -S38 plan-1 C1 0.020 -S38 plan-1 C19 0.020 -S38 plan-1 C2 0.020 -S38 plan-1 C3 0.020 -S38 plan-1 C4 0.020 -S38 plan-1 C5 0.020 -S38 plan-1 C6 0.020 -S38 plan-1 C7 0.020 -S38 plan-1 H1 0.020 -S38 plan-1 H3 0.020 -S38 plan-1 H4 0.020 -S38 plan-1 H6 0.020 -S38 plan-2 C10 0.020 -S38 plan-2 C12 0.020 -S38 plan-2 C13 0.020 -S38 plan-2 C14 0.020 -S38 plan-2 C15 0.020 -S38 plan-2 C16 0.020 -S38 plan-2 C17 0.020 -S38 plan-2 H13 0.020 -S38 plan-2 H14 0.020 -S38 plan-2 H15 0.020 -S38 plan-2 H16 0.020 -S38 plan-2 H17 0.020 -S38 plan-3 C5 0.020 -S38 plan-3 C7 0.020 -S38 plan-3 N8 0.020 -S38 plan-3 O18 0.020 -S38 plan-4 C7 0.020 -S38 plan-4 C9 0.020 -S38 plan-4 HN8 0.020 -S38 plan-4 N8 0.020 +S38 plan-1 C1 0.020 +S38 plan-1 C19 0.020 +S38 plan-1 C2 0.020 +S38 plan-1 C3 0.020 +S38 plan-1 C4 0.020 +S38 plan-1 C5 0.020 +S38 plan-1 C6 0.020 +S38 plan-1 C7 0.020 +S38 plan-1 H1 0.020 +S38 plan-1 H3 0.020 +S38 plan-1 H4 0.020 +S38 plan-1 H6 0.020 +S38 plan-2 C10 0.020 +S38 plan-2 C12 0.020 +S38 plan-2 C13 0.020 +S38 plan-2 C14 0.020 +S38 plan-2 C15 0.020 +S38 plan-2 C16 0.020 +S38 plan-2 C17 0.020 +S38 plan-2 H13 0.020 +S38 plan-2 H14 0.020 +S38 plan-2 H15 0.020 +S38 plan-2 H16 0.020 +S38 plan-2 H17 0.020 +S38 plan-3 C5 0.020 +S38 plan-3 C7 0.020 +S38 plan-3 N8 0.020 +S38 plan-3 O18 0.020 +S38 plan-4 C7 0.020 +S38 plan-4 C9 0.020 +S38 plan-4 HN8 0.020 +S38 plan-4 N8 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +S38 ring-1 C1 YES +S38 ring-1 C2 YES +S38 ring-1 C3 YES +S38 ring-1 C4 YES +S38 ring-1 C5 YES +S38 ring-1 C6 YES +S38 ring-2 C9 NO +S38 ring-2 C10 NO +S38 ring-2 C11 NO +S38 ring-3 C12 YES +S38 ring-3 C13 YES +S38 ring-3 C14 YES +S38 ring-3 C15 YES +S38 ring-3 C16 YES +S38 ring-3 C17 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -S38 SMILES ACDLabs 12.01 O=C(NC2CC2c1ccccc1)c3ccc(C#N)cc3 -S38 SMILES_CANONICAL CACTVS 3.370 O=C(N[C@H]1C[C@@H]1c2ccccc2)c3ccc(cc3)C#N -S38 SMILES CACTVS 3.370 O=C(N[CH]1C[CH]1c2ccccc2)c3ccc(cc3)C#N -S38 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 c1ccc(cc1)[C@H]2C[C@@H]2NC(=O)c3ccc(cc3)C#N -S38 SMILES "OpenEye OEToolkits" 1.7.0 c1ccc(cc1)C2CC2NC(=O)c3ccc(cc3)C#N -S38 InChI InChI 1.03 InChI=1S/C17H14N2O/c18-11-12-6-8-14(9-7-12)17(20)19-16-10-15(16)13-4-2-1-3-5-13/h1-9,15-16H,10H2,(H,19,20)/t15-,16+/m1/s1 -S38 InChIKey InChI 1.03 RPFFDFASGIBGIP-CVEARBPZSA-N +S38 SMILES ACDLabs 12.01 "O=C(NC2CC2c1ccccc1)c3ccc(C#N)cc3" +S38 SMILES_CANONICAL CACTVS 3.370 "O=C(N[C@H]1C[C@@H]1c2ccccc2)c3ccc(cc3)C#N" +S38 SMILES CACTVS 3.370 "O=C(N[CH]1C[CH]1c2ccccc2)c3ccc(cc3)C#N" +S38 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)[C@H]2C[C@@H]2NC(=O)c3ccc(cc3)C#N" +S38 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)C2CC2NC(=O)c3ccc(cc3)C#N" +S38 InChI InChI 1.03 "InChI=1S/C17H14N2O/c18-11-12-6-8-14(9-7-12)17(20)19-16-10-15(16)13-4-2-1-3-5-13/h1-9,15-16H,10H2,(H,19,20)/t15-,16+/m1/s1" +S38 InChIKey InChI 1.03 RPFFDFASGIBGIP-CVEARBPZSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -S38 acedrg 243 "dictionary generator" -S38 acedrg_database 11 "data source" -S38 rdkit 2017.03.2 "Chemoinformatics tool" -S38 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +S38 acedrg 326 "dictionary generator" +S38 acedrg_database 12 "data source" +S38 rdkit 2023.03.3 "Chemoinformatics tool" +S38 servalcat 0.4.120 'optimization tool' diff --git a/s/S6J.cif b/s/S6J.cif index bf81cca4a..075ae238f 100644 --- a/s/S6J.cif +++ b/s/S6J.cif @@ -7,122 +7,173 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -S6J S6J 6-[(1~{S},5~{R})-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile NON-POLYMER 45 26 . +S6J S6J "6-[(1~{S},5~{R})-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile" NON-POLYMER 45 26 . data_comp_S6J loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -S6J C4 C CH1 0 -2.842 -0.888 14.593 -S6J C6 C CH2 0 -2.733 -2.099 15.591 -S6J C9 C CR6 0 -3.577 -2.574 18.647 -S6J C20 C CH2 0 -6.103 1.748 19.272 -S6J C21 C CH1 0 -6.413 3.163 21.417 -S6J C8 C CR6 0 -3.872 -1.395 17.869 -S6J C18 C CH1 0 -6.991 2.627 20.128 -S6J C16 C CH1 0 -7.251 1.905 21.437 -S6J C1 C CH3 0 -2.703 1.223 16.201 -S6J C2 C CH1 0 -3.499 0.021 15.710 -S6J N7 N N 0 -3.396 -1.189 16.529 -S6J C10 C CR6 0 -4.095 -2.678 19.960 -S6J C11 C CR16 0 -4.874 -1.621 20.447 -S6J C12 C CR6 0 -5.121 -0.505 19.636 -S6J N13 N NRD6 0 -4.624 -0.403 18.375 -S6J N14 N NR5 0 -5.875 0.542 20.081 -S6J C15 C CH2 0 -6.522 0.578 21.399 -S6J C23 C CH2 0 -6.936 4.435 22.012 -S6J O24 O OH1 0 -6.457 5.557 21.284 -S6J C25 C CT 0 -3.827 -3.891 20.839 -S6J F26 F F 0 -4.276 -5.024 20.307 -S6J F27 F F 0 -4.395 -3.820 22.041 -S6J F28 F F 0 -2.533 -4.084 21.074 -S6J C29 C CSP 0 -2.768 -3.638 18.104 -S6J N30 N NSP 0 -2.105 -4.488 17.708 -S6J O31 O OH1 0 -3.650 -1.120 13.462 -S6J H1 H H 0 -1.936 -0.546 14.297 -S6J H2 H H 0 -3.270 -2.886 15.365 -S6J H3 H H 0 -1.818 -2.333 15.849 -S6J H4 H H 0 -6.548 1.522 18.428 -S6J H5 H H 0 -5.255 2.197 19.072 -S6J H6 H H 0 -5.443 3.015 21.529 -S6J H7 H H 0 -7.699 3.135 19.693 -S6J H8 H H 0 -8.129 1.942 21.858 -S6J H9 H H 0 -2.168 0.967 16.972 -S6J H10 H H 0 -3.315 1.936 16.454 -S6J H11 H H 0 -2.118 1.537 15.490 -S6J H12 H H 0 -4.444 0.269 15.515 -S6J H13 H H 0 -5.225 -1.677 21.318 -S6J H14 H H 0 -7.149 -0.168 21.497 -S6J H15 H H 0 -5.854 0.526 22.114 -S6J H16 H H 0 -6.646 4.508 22.957 -S6J H17 H H 0 -7.927 4.431 21.996 -S6J H18 H H 0 -5.637 5.651 21.476 -S6J H19 H H 0 -4.418 -1.405 13.737 +S6J C4 C1 C CH1 0 -2.791 -0.821 14.572 +S6J C6 C2 C CH2 0 -2.696 -2.018 15.552 +S6J C9 C3 C CR6 0 -3.601 -2.611 18.663 +S6J C20 C4 C CH2 0 -6.053 1.751 19.297 +S6J C21 C5 C CH1 0 -6.447 3.245 21.417 +S6J C8 C6 C CR6 0 -3.874 -1.433 17.894 +S6J C18 C7 C CH1 0 -6.949 2.647 20.118 +S6J C16 C8 C CH1 0 -7.235 1.951 21.432 +S6J C1 C9 C CH3 0 -2.770 1.256 16.168 +S6J C2 C10 C CH1 0 -3.492 0.018 15.687 +S6J N7 N1 N NH0 0 -3.407 -1.193 16.553 +S6J C10 C11 C CR6 0 -4.111 -2.730 19.971 +S6J C11 C12 C CR16 0 -4.870 -1.676 20.470 +S6J C12 C13 C CR6 0 -5.108 -0.545 19.674 +S6J N13 N2 N N20 0 -4.608 -0.440 18.425 +S6J N14 N3 N NH0 0 -5.845 0.528 20.115 +S6J C15 C14 C CH2 0 -6.512 0.627 21.440 +S6J C23 C15 C CH2 0 -7.028 4.517 21.970 +S6J O24 O1 O OH1 0 -6.626 5.626 21.176 +S6J C25 C16 C CT 0 -3.848 -3.953 20.807 +S6J F26 F1 F F 0 -4.335 -5.063 20.275 +S6J F27 F2 F F 0 -4.394 -3.918 22.014 +S6J F28 F3 F F 0 -2.563 -4.153 21.050 +S6J C29 C17 C CSP 0 -2.816 -3.694 18.142 +S6J N30 N4 N NSP 0 -2.194 -4.574 17.758 +S6J O31 O2 O OH1 0 -3.581 -1.082 13.431 +S6J H1 H1 H H 0 -1.888 -0.482 14.306 +S6J H2 H2 H H 0 -1.785 -2.250 15.806 +S6J H3 H3 H H 0 -3.192 -2.805 15.264 +S6J H4 H4 H H 0 -5.200 2.190 19.112 +S6J H5 H5 H H 0 -6.480 1.528 18.447 +S6J H6 H6 H H 0 -5.474 3.138 21.572 +S6J H7 H7 H H 0 -7.676 3.112 19.647 +S6J H8 H8 H H 0 -8.171 1.968 21.732 +S6J H9 H9 H H 0 -3.305 1.698 16.846 +S6J H10 H10 H H 0 -2.631 1.860 15.421 +S6J H11 H11 H H 0 -1.913 1.004 16.545 +S6J H12 H12 H H 0 -4.424 0.233 15.448 +S6J H13 H13 H H 0 -5.216 -1.744 21.341 +S6J H14 H14 H H 0 -5.853 0.596 22.161 +S6J H15 H15 H H 0 -7.144 -0.108 21.563 +S6J H16 H16 H H 0 -6.709 4.652 22.904 +S6J H17 H17 H H 0 -8.025 4.466 21.986 +S6J H18 H18 H H 0 -6.972 6.322 21.518 +S6J H19 H19 H H 0 -3.471 -0.388 12.957 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +S6J C4 C[4](C[4]N[4]CH)(C[4]N[4]HH)(OH)(H){1|C<3>} +S6J C6 C[4](N[4]C[6a]C[4])(C[4]C[4]HO)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<2>} +S6J C9 C[6a](C[6a]N[6a]N[4])(C[6a]C[6a]C)(CN){1|C<3>,1|H<1>,2|C<4>} +S6J C20 C[5](C[3,5]C[3,5]C[3]H)(N[5]C[6a]C[5])(H)2{1|C<3>,1|C<4>,1|N<2>,4|H<1>} +S6J C21 C[3](C[3,5]C[3,5]C[5]H)2(CHHO)(H){1|N<3>,4|H<1>} +S6J C8 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(N[4]C[4]2){1|C<3>,1|N<3>,3|C<4>,3|H<1>} +S6J C18 C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]N[5]HH)(H){1|C<3>,2|H<1>} +S6J C16 C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]N[5]HH)(H){1|C<3>,2|H<1>} +S6J C1 C(C[4]C[4]N[4]H)(H)3 +S6J C2 C[4](N[4]C[6a]C[4])(C[4]C[4]HO)(CH3)(H){1|C<3>,1|N<2>,2|H<1>} +S6J N7 N[4](C[6a]C[6a]N[6a])(C[4]C[4]CH)(C[4]C[4]HH){1|C<2>,1|H<1>,1|O<2>,2|C<3>} +S6J C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CF3){1|N<2>,2|N<3>} +S6J C11 C[6a](C[6a]N[6a]N[5])(C[6a]C[6a]C)(H){1|C<2>,1|C<3>,2|C<4>} +S6J C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(N[5]C[5]2){1|C<3>,1|N<3>,3|C<4>,4|H<1>} +S6J N13 N[6a](C[6a]C[6a]N[4])(C[6a]C[6a]N[5]){1|C<2>,1|C<3>,1|H<1>,4|C<4>} +S6J N14 N[5](C[6a]C[6a]N[6a])(C[5]C[3,5]HH)2{1|C<4>,2|C<3>,3|H<1>} +S6J C15 C[5](C[3,5]C[3,5]C[3]H)(N[5]C[6a]C[5])(H)2{1|C<3>,1|C<4>,1|N<2>,4|H<1>} +S6J C23 C(C[3]C[3,5]2H)(OH)(H)2 +S6J O24 O(CC[3]HH)(H) +S6J C25 C(C[6a]C[6a]2)(F)3 +S6J F26 F(CC[6a]FF) +S6J F27 F(CC[6a]FF) +S6J F28 F(CC[6a]FF) +S6J C29 C(C[6a]C[6a]2)(N) +S6J N30 N(CC[6a]) +S6J O31 O(C[4]C[4]2H)(H) +S6J H1 H(C[4]C[4]2O) +S6J H2 H(C[4]C[4]N[4]H) +S6J H3 H(C[4]C[4]N[4]H) +S6J H4 H(C[5]C[3,5]N[5]H) +S6J H5 H(C[5]C[3,5]N[5]H) +S6J H6 H(C[3]C[3,5]2C) +S6J H7 H(C[3,5]C[3,5]C[3]C[5]) +S6J H8 H(C[3,5]C[3,5]C[3]C[5]) +S6J H9 H(CC[4]HH) +S6J H10 H(CC[4]HH) +S6J H11 H(CC[4]HH) +S6J H12 H(C[4]C[4]N[4]C) +S6J H13 H(C[6a]C[6a]2) +S6J H14 H(C[5]C[3,5]N[5]H) +S6J H15 H(C[5]C[3,5]N[5]H) +S6J H16 H(CC[3]HO) +S6J H17 H(CC[3]HO) +S6J H18 H(OC) +S6J H19 H(OC[4]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -S6J C4 O31 SINGLE n 1.409 0.0100 1.409 0.0100 -S6J C4 C6 SINGLE n 1.552 0.0175 1.552 0.0175 -S6J C4 C2 SINGLE n 1.555 0.0200 1.555 0.0200 -S6J C6 N7 SINGLE n 1.480 0.0155 1.480 0.0155 -S6J C1 C2 SINGLE n 1.523 0.0126 1.523 0.0126 -S6J C2 N7 SINGLE n 1.480 0.0155 1.480 0.0155 -S6J C8 N7 SINGLE n 1.419 0.0163 1.419 0.0163 -S6J C8 N13 SINGLE y 1.339 0.0118 1.339 0.0118 -S6J C9 C8 DOUBLE y 1.433 0.0100 1.433 0.0100 -S6J C29 N30 TRIPLE n 1.149 0.0200 1.149 0.0200 -S6J C9 C29 SINGLE n 1.440 0.0102 1.440 0.0102 -S6J C12 N13 DOUBLE y 1.351 0.0159 1.351 0.0159 -S6J C9 C10 SINGLE y 1.403 0.0100 1.403 0.0100 -S6J C20 C18 SINGLE n 1.516 0.0134 1.516 0.0134 -S6J C20 N14 SINGLE n 1.464 0.0100 1.464 0.0100 -S6J C12 N14 SINGLE n 1.356 0.0100 1.356 0.0100 -S6J C11 C12 SINGLE y 1.393 0.0127 1.393 0.0127 -S6J C21 C18 SINGLE n 1.512 0.0109 1.512 0.0109 -S6J C18 C16 SINGLE n 1.520 0.0108 1.520 0.0108 -S6J N14 C15 SINGLE n 1.464 0.0100 1.464 0.0100 -S6J C10 C11 DOUBLE y 1.393 0.0100 1.393 0.0100 -S6J C10 C25 SINGLE n 1.510 0.0121 1.510 0.0121 -S6J C25 F26 SINGLE n 1.329 0.0183 1.329 0.0183 -S6J C25 F28 SINGLE n 1.329 0.0183 1.329 0.0183 -S6J C25 F27 SINGLE n 1.329 0.0183 1.329 0.0183 -S6J C16 C15 SINGLE n 1.516 0.0134 1.516 0.0134 -S6J C21 C16 SINGLE n 1.512 0.0109 1.512 0.0109 -S6J C21 C23 SINGLE n 1.499 0.0100 1.499 0.0100 -S6J C23 O24 SINGLE n 1.421 0.0143 1.421 0.0143 -S6J C4 H1 SINGLE n 1.089 0.0100 1.013 0.0200 -S6J C6 H2 SINGLE n 1.089 0.0100 0.979 0.0100 -S6J C6 H3 SINGLE n 1.089 0.0100 0.979 0.0100 -S6J C20 H4 SINGLE n 1.089 0.0100 0.980 0.0174 -S6J C20 H5 SINGLE n 1.089 0.0100 0.980 0.0174 -S6J C21 H6 SINGLE n 1.089 0.0100 0.987 0.0171 -S6J C18 H7 SINGLE n 1.089 0.0100 0.974 0.0200 -S6J C16 H8 SINGLE n 1.089 0.0100 0.974 0.0200 -S6J C1 H9 SINGLE n 1.089 0.0100 0.973 0.0100 -S6J C1 H10 SINGLE n 1.089 0.0100 0.973 0.0100 -S6J C1 H11 SINGLE n 1.089 0.0100 0.973 0.0100 -S6J C2 H12 SINGLE n 1.089 0.0100 0.996 0.0100 -S6J C11 H13 SINGLE n 1.082 0.0130 0.943 0.0168 -S6J C15 H14 SINGLE n 1.089 0.0100 0.980 0.0174 -S6J C15 H15 SINGLE n 1.089 0.0100 0.980 0.0174 -S6J C23 H16 SINGLE n 1.089 0.0100 0.991 0.0200 -S6J C23 H17 SINGLE n 1.089 0.0100 0.991 0.0200 -S6J O24 H18 SINGLE n 0.970 0.0120 0.848 0.0200 -S6J O31 H19 SINGLE n 0.970 0.0120 0.864 0.0200 +S6J C4 O31 SINGLE n 1.409 0.0187 1.409 0.0187 +S6J C4 C6 SINGLE n 1.553 0.0194 1.553 0.0194 +S6J C4 C2 SINGLE n 1.555 0.0200 1.555 0.0200 +S6J C6 N7 SINGLE n 1.473 0.0100 1.473 0.0100 +S6J C1 C2 SINGLE n 1.506 0.0100 1.506 0.0100 +S6J C2 N7 SINGLE n 1.479 0.0139 1.479 0.0139 +S6J C8 N7 SINGLE n 1.416 0.0149 1.416 0.0149 +S6J C8 N13 SINGLE y 1.339 0.0117 1.339 0.0117 +S6J C9 C8 DOUBLE y 1.425 0.0100 1.425 0.0100 +S6J C29 N30 TRIPLE n 1.143 0.0104 1.143 0.0104 +S6J C9 C29 SINGLE n 1.434 0.0100 1.434 0.0100 +S6J C12 N13 DOUBLE y 1.345 0.0131 1.345 0.0131 +S6J C9 C10 SINGLE y 1.405 0.0100 1.405 0.0100 +S6J C20 C18 SINGLE n 1.507 0.0100 1.507 0.0100 +S6J C20 N14 SINGLE n 1.474 0.0150 1.474 0.0150 +S6J C12 N14 SINGLE n 1.359 0.0100 1.359 0.0100 +S6J C11 C12 SINGLE y 1.395 0.0151 1.395 0.0151 +S6J C21 C18 SINGLE n 1.510 0.0160 1.510 0.0160 +S6J C18 C16 SINGLE n 1.510 0.0160 1.510 0.0160 +S6J N14 C15 SINGLE n 1.474 0.0150 1.474 0.0150 +S6J C10 C11 DOUBLE y 1.388 0.0144 1.388 0.0144 +S6J C10 C25 SINGLE n 1.497 0.0100 1.497 0.0100 +S6J C25 F26 SINGLE n 1.323 0.0200 1.323 0.0200 +S6J C25 F28 SINGLE n 1.323 0.0200 1.323 0.0200 +S6J C25 F27 SINGLE n 1.323 0.0200 1.323 0.0200 +S6J C16 C15 SINGLE n 1.507 0.0100 1.507 0.0100 +S6J C21 C16 SINGLE n 1.510 0.0160 1.510 0.0160 +S6J C21 C23 SINGLE n 1.501 0.0100 1.501 0.0100 +S6J C23 O24 SINGLE n 1.422 0.0139 1.422 0.0139 +S6J C4 H1 SINGLE n 1.092 0.0100 0.998 0.0200 +S6J C6 H2 SINGLE n 1.092 0.0100 0.974 0.0114 +S6J C6 H3 SINGLE n 1.092 0.0100 0.974 0.0114 +S6J C20 H4 SINGLE n 1.092 0.0100 0.977 0.0100 +S6J C20 H5 SINGLE n 1.092 0.0100 0.977 0.0100 +S6J C21 H6 SINGLE n 1.092 0.0100 0.989 0.0171 +S6J C18 H7 SINGLE n 1.092 0.0100 0.983 0.0200 +S6J C16 H8 SINGLE n 1.092 0.0100 0.983 0.0200 +S6J C1 H9 SINGLE n 1.092 0.0100 0.970 0.0115 +S6J C1 H10 SINGLE n 1.092 0.0100 0.970 0.0115 +S6J C1 H11 SINGLE n 1.092 0.0100 0.970 0.0115 +S6J C2 H12 SINGLE n 1.092 0.0100 0.986 0.0200 +S6J C11 H13 SINGLE n 1.085 0.0150 0.942 0.0153 +S6J C15 H14 SINGLE n 1.092 0.0100 0.977 0.0100 +S6J C15 H15 SINGLE n 1.092 0.0100 0.977 0.0100 +S6J C23 H16 SINGLE n 1.092 0.0100 0.996 0.0200 +S6J C23 H17 SINGLE n 1.092 0.0100 0.996 0.0200 +S6J O24 H18 SINGLE n 0.972 0.0180 0.849 0.0200 +S6J O31 H19 SINGLE n 0.972 0.0180 0.846 0.0200 loop_ _chem_comp_angle.comp_id @@ -131,97 +182,97 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -S6J O31 C4 C6 114.801 3.00 -S6J O31 C4 C2 114.801 3.00 -S6J O31 C4 H1 109.676 3.00 -S6J C6 C4 C2 89.015 2.00 -S6J C6 C4 H1 112.606 2.54 -S6J C2 C4 H1 112.606 2.54 -S6J C4 C6 N7 86.437 1.50 -S6J C4 C6 H2 112.606 2.54 -S6J C4 C6 H3 112.606 2.54 -S6J N7 C6 H2 112.115 1.72 -S6J N7 C6 H3 112.115 1.72 -S6J H2 C6 H3 110.951 1.50 -S6J C8 C9 C29 120.031 2.59 -S6J C8 C9 C10 119.759 1.50 -S6J C29 C9 C10 120.210 1.54 -S6J C18 C20 N14 102.682 1.53 -S6J C18 C20 H4 111.188 1.50 -S6J C18 C20 H5 111.188 1.50 -S6J N14 C20 H4 110.877 1.50 -S6J N14 C20 H5 110.877 1.50 -S6J H4 C20 H5 109.062 1.50 -S6J C18 C21 C16 60.621 1.50 -S6J C18 C21 C23 120.426 3.00 -S6J C18 C21 H6 114.783 1.50 -S6J C16 C21 C23 120.426 3.00 -S6J C16 C21 H6 114.783 1.50 -S6J C23 C21 H6 115.086 1.50 -S6J N7 C8 N13 119.601 3.00 -S6J N7 C8 C9 119.715 1.50 -S6J N13 C8 C9 120.685 1.50 -S6J C20 C18 C21 118.459 3.00 -S6J C20 C18 C16 108.186 1.62 -S6J C20 C18 H7 119.026 1.50 -S6J C21 C18 C16 59.601 1.50 -S6J C21 C18 H7 118.680 1.50 -S6J C16 C18 H7 121.643 3.00 -S6J C18 C16 C15 108.186 1.62 -S6J C18 C16 C21 59.601 1.50 -S6J C18 C16 H8 121.643 3.00 -S6J C15 C16 C21 118.459 3.00 -S6J C15 C16 H8 119.026 1.50 -S6J C21 C16 H8 118.680 1.50 -S6J C2 C1 H9 109.472 1.50 -S6J C2 C1 H10 109.472 1.50 -S6J C2 C1 H11 109.472 1.50 -S6J H9 C1 H10 109.422 1.50 -S6J H9 C1 H11 109.422 1.50 -S6J H10 C1 H11 109.422 1.50 -S6J C4 C2 C1 116.215 3.00 -S6J C4 C2 N7 86.437 1.50 -S6J C4 C2 H12 112.606 2.54 -S6J C1 C2 N7 114.814 2.23 -S6J C1 C2 H12 110.295 2.23 -S6J N7 C2 H12 112.115 1.72 -S6J C6 N7 C2 112.388 3.00 -S6J C6 N7 C8 123.806 1.50 -S6J C2 N7 C8 123.806 1.50 -S6J C9 C10 C11 118.273 1.50 -S6J C9 C10 C25 121.543 1.50 -S6J C11 C10 C25 120.183 1.50 -S6J C12 C11 C10 119.390 1.50 -S6J C12 C11 H13 121.459 1.50 -S6J C10 C11 H13 119.151 1.50 -S6J N13 C12 N14 116.637 1.50 -S6J N13 C12 C11 123.270 1.50 -S6J N14 C12 C11 120.092 1.50 -S6J C8 N13 C12 118.623 1.50 -S6J C20 N14 C12 123.449 2.19 -S6J C20 N14 C15 113.102 1.50 -S6J C12 N14 C15 123.449 2.19 -S6J N14 C15 C16 102.682 1.53 -S6J N14 C15 H14 110.877 1.50 -S6J N14 C15 H15 110.877 1.50 -S6J C16 C15 H14 111.188 1.50 -S6J C16 C15 H15 111.188 1.50 -S6J H14 C15 H15 109.062 1.50 -S6J C21 C23 O24 110.590 1.67 -S6J C21 C23 H16 109.912 1.50 -S6J C21 C23 H17 109.912 1.50 -S6J O24 C23 H16 109.489 1.50 -S6J O24 C23 H17 109.489 1.50 -S6J H16 C23 H17 108.095 1.50 -S6J C23 O24 H18 107.279 2.64 -S6J C10 C25 F26 112.758 1.50 -S6J C10 C25 F28 112.758 1.50 -S6J C10 C25 F27 112.758 1.50 -S6J F26 C25 F28 105.974 1.50 -S6J F26 C25 F27 105.974 1.50 -S6J F28 C25 F27 105.974 1.50 -S6J N30 C29 C9 177.968 1.50 -S6J C4 O31 H19 107.915 3.00 +S6J O31 C4 C6 114.361 3.00 +S6J O31 C4 C2 114.361 3.00 +S6J O31 C4 H1 110.858 2.58 +S6J C6 C4 C2 88.960 3.00 +S6J C6 C4 H1 112.497 3.00 +S6J C2 C4 H1 112.497 3.00 +S6J C4 C6 N7 86.866 1.50 +S6J C4 C6 H2 113.988 1.50 +S6J C4 C6 H3 113.988 1.50 +S6J N7 C6 H2 113.969 1.50 +S6J N7 C6 H3 113.969 1.50 +S6J H2 C6 H3 111.127 1.50 +S6J C8 C9 C29 120.213 3.00 +S6J C8 C9 C10 119.796 2.35 +S6J C29 C9 C10 119.991 1.81 +S6J C18 C20 N14 103.471 1.50 +S6J C18 C20 H4 111.091 1.50 +S6J C18 C20 H5 111.091 1.50 +S6J N14 C20 H4 110.934 1.50 +S6J N14 C20 H5 110.934 1.50 +S6J H4 C20 H5 109.059 1.50 +S6J C18 C21 C16 60.799 1.50 +S6J C18 C21 C23 120.665 3.00 +S6J C18 C21 H6 114.783 2.21 +S6J C16 C21 C23 120.665 3.00 +S6J C16 C21 H6 114.783 2.21 +S6J C23 C21 H6 115.161 1.50 +S6J N7 C8 N13 117.527 3.00 +S6J N7 C8 C9 121.863 2.01 +S6J N13 C8 C9 120.609 2.44 +S6J C20 C18 C21 118.615 3.00 +S6J C20 C18 C16 106.967 1.50 +S6J C20 C18 H7 118.396 1.50 +S6J C21 C18 C16 59.601 1.50 +S6J C21 C18 H7 118.680 1.50 +S6J C16 C18 H7 121.364 3.00 +S6J C18 C16 C15 106.967 1.50 +S6J C18 C16 C21 59.601 1.50 +S6J C18 C16 H8 121.364 3.00 +S6J C15 C16 C21 118.615 3.00 +S6J C15 C16 H8 118.396 1.50 +S6J C21 C16 H8 118.680 1.50 +S6J C2 C1 H9 109.476 1.50 +S6J C2 C1 H10 109.476 1.50 +S6J C2 C1 H11 109.476 1.50 +S6J H9 C1 H10 109.508 1.50 +S6J H9 C1 H11 109.508 1.50 +S6J H10 C1 H11 109.508 1.50 +S6J C4 C2 C1 116.068 3.00 +S6J C4 C2 N7 86.866 1.50 +S6J C4 C2 H12 112.497 3.00 +S6J C1 C2 N7 114.180 3.00 +S6J C1 C2 H12 110.792 1.50 +S6J N7 C2 H12 112.701 3.00 +S6J C6 N7 C2 95.655 1.51 +S6J C6 N7 C8 132.172 3.00 +S6J C2 N7 C8 132.172 3.00 +S6J C9 C10 C11 117.946 1.50 +S6J C9 C10 C25 121.321 1.50 +S6J C11 C10 C25 120.733 1.79 +S6J C12 C11 C10 119.500 1.50 +S6J C12 C11 H13 121.401 1.50 +S6J C10 C11 H13 119.099 1.50 +S6J N13 C12 N14 115.506 1.50 +S6J N13 C12 C11 123.468 1.50 +S6J N14 C12 C11 121.026 1.50 +S6J C8 N13 C12 118.680 1.50 +S6J C20 N14 C12 123.392 3.00 +S6J C20 N14 C15 113.216 1.50 +S6J C12 N14 C15 123.392 3.00 +S6J N14 C15 C16 103.471 1.50 +S6J N14 C15 H14 110.934 1.50 +S6J N14 C15 H15 110.934 1.50 +S6J C16 C15 H14 111.091 1.50 +S6J C16 C15 H15 111.091 1.50 +S6J H14 C15 H15 109.059 1.50 +S6J C21 C23 O24 110.590 2.79 +S6J C21 C23 H16 109.910 1.50 +S6J C21 C23 H17 109.910 1.50 +S6J O24 C23 H16 109.549 1.50 +S6J O24 C23 H17 109.549 1.50 +S6J H16 C23 H17 108.294 1.50 +S6J C23 O24 H18 107.372 3.00 +S6J C10 C25 F26 112.688 1.50 +S6J C10 C25 F28 112.688 1.50 +S6J C10 C25 F27 112.688 1.50 +S6J F26 C25 F28 105.767 3.00 +S6J F26 C25 F27 105.767 3.00 +S6J F28 C25 F27 105.767 3.00 +S6J N30 C29 C9 180.000 3.00 +S6J C4 O31 H19 101.996 3.00 loop_ _chem_comp_tor.comp_id @@ -233,31 +284,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -S6J sp3_sp3_40 O31 C4 C6 N7 -60.000 10.0 3 -S6J sp3_sp3_48 H1 C4 O31 H19 -60.000 10.0 3 -S6J sp3_sp3_55 H12 C2 C4 C6 -60.000 10.0 3 -S6J const_15 C25 C10 C11 C12 180.000 10.0 2 -S6J sp2_sp3_27 C9 C10 C25 F27 30.000 10.0 6 -S6J const_sp2_sp2_9 C10 C11 C12 N13 0.000 5.0 2 -S6J const_sp2_sp2_8 N14 C12 N13 C8 180.000 5.0 2 -S6J sp2_sp3_25 C9 C10 C25 F26 150.000 10.0 6 -S6J sp2_sp3_2 C20 N14 C15 H14 120.000 10.0 6 -S6J sp3_sp3_85 N7 C8 C9 C10 180.000 10.0 3 -S6J sp2_sp3_9 C2 N7 C6 H3 -120.000 10.0 6 -S6J sp2_sp3_20 C15 N14 C20 H4 120.000 10.0 6 -S6J const_17 C11 C10 C9 C8 0.000 10.0 2 -S6J const_sp2_sp2_4 N7 C8 C9 C29 0.000 5.0 2 -S6J sp2_sp3_24 C12 N14 C20 H5 60.000 10.0 6 -S6J sp3_sp3_4 C21 C18 C20 N14 -60.000 10.0 3 -S6J sp3_sp3_79 C16 C21 C23 O24 60.000 10.0 3 -S6J sp3_sp3_30 C20 C18 C21 H6 -60.000 10.0 3 -S6J sp3_sp3_74 H8 C16 C21 C23 60.000 10.0 3 -S6J other_tor_1 N30 C29 C9 C8 90.000 10.0 1 -S6J const_sp2_sp2_6 N7 C8 N13 C12 180.000 5.0 2 -S6J sp3_sp3_10 C15 C16 C18 C20 -60.000 10.0 3 -S6J sp3_sp3_20 N14 C15 C16 C21 180.000 10.0 3 -S6J sp3_sp3_60 H9 C1 C2 H12 60.000 10.0 3 -S6J sp2_sp3_16 C8 N7 C2 C4 180.000 10.0 6 +S6J sp3_sp3_1 O31 C4 C6 N7 -60.000 10.0 3 +S6J sp3_sp3_2 C6 C4 O31 H19 180.000 10.0 3 +S6J sp3_sp3_3 C1 C2 C4 O31 180.000 10.0 3 +S6J const_0 C25 C10 C11 C12 180.000 0.0 1 +S6J sp2_sp3_1 C9 C10 C25 F26 150.000 20.0 6 +S6J const_1 C10 C11 C12 N13 0.000 0.0 1 +S6J const_2 N14 C12 N13 C8 180.000 0.0 1 +S6J sp2_sp2_1 N13 C12 N14 C20 0.000 5.0 2 +S6J sp2_sp3_2 C20 N14 C15 C16 0.000 20.0 6 +S6J sp3_sp3_4 H16 C23 O24 H18 60.000 10.0 3 +S6J sp2_sp3_3 C2 N7 C6 C4 0.000 20.0 6 +S6J const_3 C25 C10 C9 C29 0.000 0.0 1 +S6J const_4 N7 C8 C9 C29 0.000 0.0 1 +S6J sp2_sp3_4 C12 N14 C20 C18 180.000 20.0 6 +S6J sp3_sp3_5 C21 C18 C20 N14 -60.000 10.0 3 +S6J sp3_sp3_6 C18 C21 C23 H16 -60.000 10.0 3 +S6J sp3_sp3_7 C20 C18 C21 C23 180.000 10.0 3 +S6J sp3_sp3_8 H8 C16 C21 C18 -60.000 10.0 3 +S6J sp2_sp2_2 N13 C8 N7 C6 0.000 5.0 2 +S6J const_5 N7 C8 N13 C12 180.000 0.0 1 +S6J sp3_sp3_9 C15 C16 C18 C20 -60.000 10.0 3 +S6J sp3_sp3_10 N14 C15 C16 C18 60.000 10.0 3 +S6J sp3_sp3_11 H9 C1 C2 C4 180.000 10.0 3 +S6J sp2_sp3_5 C6 N7 C2 C1 120.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -267,11 +317,11 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -S6J chir_1 C4 O31 C2 C6 negative -S6J chir_2 C21 C23 C16 C18 negative +S6J chir_1 C4 O31 C2 C6 negative +S6J chir_2 C21 C23 C16 C18 both S6J chir_3 C18 C20 C21 C16 positive S6J chir_4 C16 C15 C21 C18 negative -S6J chir_5 C2 N7 C4 C1 positive +S6J chir_5 C2 N7 C4 C1 positive S6J chir_6 C25 F26 F28 F27 both loop_ @@ -284,40 +334,64 @@ S6J plan-1 C11 0.020 S6J plan-1 C12 0.020 S6J plan-1 C25 0.020 S6J plan-1 C29 0.020 -S6J plan-1 C8 0.020 -S6J plan-1 C9 0.020 +S6J plan-1 C8 0.020 +S6J plan-1 C9 0.020 S6J plan-1 H13 0.020 S6J plan-1 N13 0.020 S6J plan-1 N14 0.020 -S6J plan-1 N7 0.020 -S6J plan-2 C2 0.020 -S6J plan-2 C6 0.020 -S6J plan-2 C8 0.020 -S6J plan-2 N7 0.020 +S6J plan-1 N7 0.020 +S6J plan-2 C2 0.020 +S6J plan-2 C6 0.020 +S6J plan-2 C8 0.020 +S6J plan-2 N7 0.020 S6J plan-3 C12 0.020 S6J plan-3 C15 0.020 S6J plan-3 C20 0.020 S6J plan-3 N14 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +S6J ring-1 C4 NO +S6J ring-1 C6 NO +S6J ring-1 C2 NO +S6J ring-1 N7 NO +S6J ring-2 C9 YES +S6J ring-2 C8 YES +S6J ring-2 C10 YES +S6J ring-2 C11 YES +S6J ring-2 C12 YES +S6J ring-2 N13 YES +S6J ring-3 C20 NO +S6J ring-3 C18 NO +S6J ring-3 C16 NO +S6J ring-3 N14 NO +S6J ring-3 C15 NO +S6J ring-4 C21 NO +S6J ring-4 C18 NO +S6J ring-4 C16 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -S6J InChI InChI 1.03 InChI=1S/C17H19F3N4O2/c1-8-14(26)6-24(8)16-9(3-21)13(17(18,19)20)2-15(22-16)23-4-10-11(5-23)12(10)7-25/h2,8,10-12,14,25-26H,4-7H2,1H3/t8-,10-,11+,12+,14+/m0/s1 -S6J InChIKey InChI 1.03 GRYXXSZANMHFDN-QTSITOFLSA-N -S6J SMILES_CANONICAL CACTVS 3.385 C[C@H]1[C@H](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N3C[C@@H]4C(CO)[C@@H]4C3 -S6J SMILES CACTVS 3.385 C[CH]1[CH](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N3C[CH]4C(CO)[CH]4C3 -S6J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@H]1[C@@H](CN1c2c(c(cc(n2)N3C[C@@H]4[C@H](C3)C4CO)C(F)(F)F)C#N)O -S6J SMILES "OpenEye OEToolkits" 2.0.7 CC1C(CN1c2c(c(cc(n2)N3CC4C(C3)C4CO)C(F)(F)F)C#N)O +S6J InChI InChI 1.03 "InChI=1S/C17H19F3N4O2/c1-8-14(26)6-24(8)16-9(3-21)13(17(18,19)20)2-15(22-16)23-4-10-11(5-23)12(10)7-25/h2,8,10-12,14,25-26H,4-7H2,1H3/t8-,10-,11+,12+,14+/m0/s1" +S6J InChIKey InChI 1.03 GRYXXSZANMHFDN-QTSITOFLSA-N +S6J SMILES_CANONICAL CACTVS 3.385 "C[C@H]1[C@H](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N3C[C@@H]4C(CO)[C@@H]4C3" +S6J SMILES CACTVS 3.385 "C[CH]1[CH](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N3C[CH]4C(CO)[CH]4C3" +S6J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1[C@@H](CN1c2c(c(cc(n2)N3C[C@@H]4[C@H](C3)C4CO)C(F)(F)F)C#N)O" +S6J SMILES "OpenEye OEToolkits" 2.0.7 "CC1C(CN1c2c(c(cc(n2)N3CC4C(C3)C4CO)C(F)(F)F)C#N)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -S6J acedrg 243 "dictionary generator" -S6J acedrg_database 11 "data source" -S6J rdkit 2017.03.2 "Chemoinformatics tool" -S6J refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +S6J acedrg 326 "dictionary generator" +S6J acedrg_database 12 "data source" +S6J rdkit 2023.03.3 "Chemoinformatics tool" +S6J servalcat 0.4.120 'optimization tool' diff --git a/s/S6L.cif b/s/S6L.cif index 35a9520ff..0d0d6ce80 100644 --- a/s/S6L.cif +++ b/s/S6L.cif @@ -7,138 +7,197 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -S6L S6L 2-amino-N-[4-(2-amino-1-benzyl-3-cyano-indol-5-yl)oxyphenyl]acetamide NON-POLYMER 53 31 . +S6L S6L "2-amino-N-[4-(2-amino-1-benzyl-3-cyano-indol-5-yl)oxyphenyl]acetamide" NON-POLYMER 53 31 . data_comp_S6L loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -S6L O1 O O 0 -40.867 -36.130 -20.316 -S6L C22 C C 0 -40.346 -35.126 -19.837 -S6L C23 C CH2 0 -39.398 -34.283 -20.660 -S6L N4 N NT3 1 -38.024 -34.369 -20.127 -S6L N3 N NH1 0 -40.560 -34.675 -18.582 -S6L C19 C CR6 0 -41.012 -35.395 -17.448 -S6L C18 C CR16 0 -41.783 -34.730 -16.499 -S6L C17 C CR16 0 -42.241 -35.392 -15.369 -S6L C20 C CR16 0 -40.701 -36.736 -17.240 -S6L C21 C CR16 0 -41.165 -37.402 -16.116 -S6L C16 C CR6 0 -41.928 -36.724 -15.178 -S6L O O O2 0 -42.430 -37.303 -14.012 -S6L C10 C CR6 0 -41.883 -38.397 -13.339 -S6L C9 C CR16 0 -40.497 -38.537 -13.216 -S6L C8 C CR16 0 -39.939 -39.610 -12.567 -S6L C11 C CR16 0 -42.738 -39.332 -12.782 -S6L C12 C CR56 0 -42.192 -40.432 -12.108 -S6L C7 C CR56 0 -40.797 -40.557 -12.009 -S6L C13 C CR5 0 -42.757 -41.566 -11.431 -S6L C15 C CSP 0 -44.143 -41.851 -11.281 -S6L N2 N NSP 0 -45.246 -42.132 -11.115 -S6L C14 C CR5 0 -41.691 -42.344 -10.943 -S6L N1 N NH2 0 -41.719 -43.507 -10.241 -S6L N N NT 0 -40.505 -41.703 -11.287 -S6L C6 C CH2 0 -39.143 -42.166 -11.031 -S6L C3 C CR6 0 -38.574 -42.827 -12.263 -S6L C2 C CR16 0 -37.551 -42.234 -12.990 -S6L C1 C CR16 0 -37.054 -42.841 -14.136 -S6L C4 C CR16 0 -39.110 -44.020 -12.723 -S6L C5 C CR16 0 -38.613 -44.627 -13.870 -S6L C C CR16 0 -37.586 -44.036 -14.574 -S6L H231 H H 0 -39.700 -33.337 -20.649 -S6L H232 H H 0 -39.408 -34.602 -21.602 -S6L H41N H H 0 -37.464 -33.868 -20.642 -S6L H42N H H 0 -37.740 -35.235 -20.136 -S6L H6 H H 0 -38.001 -34.055 -19.272 -S6L H3 H H 0 -40.404 -33.825 -18.446 -S6L H18 H H 0 -41.996 -33.821 -16.625 -S6L H17 H H 0 -42.763 -34.931 -14.735 -S6L H20 H H 0 -40.181 -37.200 -17.873 -S6L H21 H H 0 -40.947 -38.310 -15.991 -S6L H9 H H 0 -39.925 -37.895 -13.601 -S6L H8 H H 0 -39.011 -39.699 -12.498 -S6L H11 H H 0 -43.674 -39.234 -12.856 -S6L H11N H H 0 -41.212 -43.602 -9.535 -S6L H12N H H 0 -42.249 -44.154 -10.493 -S6L H61C H H 0 -39.143 -42.804 -10.288 -S6L H62C H H 0 -38.583 -41.403 -10.779 -S6L H2 H H 0 -37.182 -41.416 -12.696 -S6L H1 H H 0 -36.350 -42.435 -14.616 -S6L H4 H H 0 -39.814 -44.430 -12.246 -S6L H5 H H 0 -38.979 -45.445 -14.165 -S6L H H H 0 -37.247 -44.449 -15.352 +S6L O1 O1 O O 0 6.636 -2.212 1.109 +S6L C22 C22 C C 0 6.789 -2.374 -0.105 +S6L C23 C23 C CH2 0 7.923 -3.275 -0.548 +S6L N4 N4 N NT3 1 9.083 -2.475 -0.986 +S6L N3 N3 N NH1 0 6.022 -1.858 -1.114 +S6L C19 C19 C CR6 0 4.792 -1.141 -1.076 +S6L C18 C18 C CR16 0 4.259 -0.716 -2.289 +S6L C17 C17 C CR16 0 3.071 -0.008 -2.339 +S6L C20 C20 C CR16 0 4.078 -0.860 0.084 +S6L C21 C21 C CR16 0 2.889 -0.158 0.037 +S6L C16 C16 C CR6 0 2.361 0.221 -1.181 +S6L O O O O 0 1.176 0.963 -1.326 +S6L C10 C10 C CR6 0 0.021 1.046 -0.529 +S6L C9 C9 C CR16 0 -0.786 2.172 -0.767 +S6L C8 C8 C CR16 0 -1.957 2.372 -0.079 +S6L C11 C11 C CR16 0 -0.400 0.061 0.342 +S6L C12 C12 C CR56 0 -1.590 0.247 1.047 +S6L C7 C7 C CR56 0 -2.360 1.394 0.832 +S6L C13 C13 C CR5 0 -2.267 -0.542 2.023 +S6L C15 C15 C CSP 0 -1.796 -1.789 2.505 +S6L N2 N2 N NSP 0 -1.416 -2.795 2.892 +S6L C14 C14 C CR5 0 -3.434 0.138 2.383 +S6L N1 N1 N NH2 0 -4.351 -0.292 3.292 +S6L N N N NH0 0 -3.481 1.325 1.650 +S6L C6 C6 C CH2 0 -4.534 2.341 1.711 +S6L C3 C3 C CR6 0 -5.621 2.128 0.681 +S6L C2 C2 C CR16 0 -6.590 1.160 0.880 +S6L C1 C1 C CR16 0 -7.587 0.955 -0.061 +S6L C4 C4 C CR16 0 -5.662 2.878 -0.482 +S6L C5 C5 C CR16 0 -6.660 2.671 -1.421 +S6L C C C CR16 0 -7.619 1.710 -1.208 +S6L H231 H231 H H 0 7.607 -3.859 -1.310 +S6L H232 H232 H H 0 8.196 -3.868 0.225 +S6L H41N H41N H H 0 9.751 -3.026 -1.249 +S6L H42N H42N H H 0 9.379 -1.959 -0.303 +S6L H6 H6 H H 0 8.849 -1.943 -1.680 +S6L H3 H3 H H 0 6.349 -1.975 -1.927 +S6L H18 H18 H H 0 4.721 -0.896 -3.090 +S6L H17 H17 H H 0 2.720 0.262 -3.171 +S6L H20 H20 H H 0 4.409 -1.138 0.917 +S6L H21 H21 H H 0 2.421 0.018 0.833 +S6L H9 H9 H H 0 -0.497 2.829 -1.376 +S6L H8 H8 H H 0 -2.467 3.141 -0.226 +S6L H11 H11 H H 0 0.120 -0.708 0.490 +S6L H11N H11N H H 0 -5.067 0.171 3.474 +S6L H12N H12N H H 0 -4.213 -1.051 3.701 +S6L H61C H61C H H 0 -4.134 3.225 1.583 +S6L H62C H62C H H 0 -4.935 2.327 2.604 +S6L H2 H2 H H 0 -6.575 0.638 1.666 +S6L H1 H1 H H 0 -8.245 0.294 0.088 +S6L H4 H4 H H 0 -5.007 3.541 -0.635 +S6L H5 H5 H H 0 -6.680 3.191 -2.208 +S6L H H H H 0 -8.298 1.569 -1.849 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +S6L O1 O(CCN) +S6L C22 C(NC[6a]H)(CHHN)(O) +S6L C23 C(NH3)(CNO)(H)2 +S6L N4 N(CCHH)(H)3 +S6L N3 N(C[6a]C[6a]2)(CCO)(H) +S6L C19 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +S6L C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +S6L C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +S6L C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +S6L C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +S6L C16 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,2|H<1>} +S6L O O(C[6a]C[6a]2)2 +S6L C10 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(OC[6a]){1|H<1>,2|C<3>} +S6L C9 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +S6L C8 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,1|O<2>,3|C<3>} +S6L C11 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]O)(H){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +S6L C12 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<2>} +S6L C7 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<2>,1|C<3>,1|N<3>,2|H<1>} +S6L C13 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CN){1|C<4>,1|H<1>,2|C<3>} +S6L C15 C(C[5a]C[5a,6a]C[5a])(N) +S6L N2 N(CC[5a]) +S6L C14 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(NHH){2|C<3>} +S6L N1 N(C[5a]C[5a]N[5a])(H)2 +S6L N N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CC[6a]HH){1|C<2>,1|H<1>,2|C<3>} +S6L C6 C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2 +S6L C3 C[6a](C[6a]C[6a]H)2(CN[5a]HH){1|C<3>,2|H<1>} +S6L C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +S6L C1 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +S6L C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +S6L C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +S6L C C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +S6L H231 H(CCHN) +S6L H232 H(CCHN) +S6L H41N H(NCHH) +S6L H42N H(NCHH) +S6L H6 H(NCHH) +S6L H3 H(NC[6a]C) +S6L H18 H(C[6a]C[6a]2) +S6L H17 H(C[6a]C[6a]2) +S6L H20 H(C[6a]C[6a]2) +S6L H21 H(C[6a]C[6a]2) +S6L H9 H(C[6a]C[6a]2) +S6L H8 H(C[6a]C[5a,6a]C[6a]) +S6L H11 H(C[6a]C[5a,6a]C[6a]) +S6L H11N H(NC[5a]H) +S6L H12N H(NC[5a]H) +S6L H61C H(CC[6a]N[5a]H) +S6L H62C H(CC[6a]N[5a]H) +S6L H2 H(C[6a]C[6a]2) +S6L H1 H(C[6a]C[6a]2) +S6L H4 H(C[6a]C[6a]2) +S6L H5 H(C[6a]C[6a]2) +S6L H H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -S6L O1 C22 DOUBLE n 1.228 0.0107 1.228 0.0107 -S6L C22 C23 SINGLE n 1.510 0.0103 1.510 0.0103 -S6L C22 N3 SINGLE n 1.347 0.0100 1.347 0.0100 -S6L C23 N4 SINGLE n 1.476 0.0100 1.476 0.0100 -S6L N3 C19 SINGLE n 1.414 0.0100 1.414 0.0100 -S6L C19 C18 DOUBLE y 1.388 0.0100 1.388 0.0100 -S6L C19 C20 SINGLE y 1.388 0.0100 1.388 0.0100 -S6L C18 C17 SINGLE y 1.383 0.0100 1.383 0.0100 -S6L C17 C16 DOUBLE y 1.377 0.0120 1.377 0.0120 -S6L C20 C21 DOUBLE y 1.383 0.0100 1.383 0.0100 -S6L C21 C16 SINGLE y 1.377 0.0120 1.377 0.0120 -S6L C16 O SINGLE n 1.390 0.0100 1.390 0.0100 -S6L O C10 SINGLE n 1.388 0.0129 1.388 0.0129 -S6L C10 C9 DOUBLE y 1.387 0.0131 1.387 0.0131 -S6L C10 C11 SINGLE y 1.379 0.0100 1.379 0.0100 -S6L C9 C8 SINGLE y 1.369 0.0100 1.369 0.0100 -S6L C8 C7 DOUBLE y 1.392 0.0100 1.392 0.0100 -S6L C11 C12 DOUBLE y 1.398 0.0100 1.398 0.0100 -S6L C12 C7 SINGLE y 1.403 0.0100 1.403 0.0100 -S6L C12 C13 SINGLE y 1.438 0.0100 1.438 0.0100 -S6L C7 N SINGLE y 1.385 0.0100 1.385 0.0100 -S6L C13 C15 SINGLE n 1.423 0.0100 1.423 0.0100 -S6L C13 C14 DOUBLE y 1.408 0.0200 1.408 0.0200 -S6L C15 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -S6L C14 N1 SINGLE n 1.357 0.0178 1.357 0.0178 -S6L C14 N SINGLE y 1.388 0.0100 1.388 0.0100 -S6L N C6 SINGLE n 1.462 0.0100 1.462 0.0100 -S6L C6 C3 SINGLE n 1.510 0.0100 1.510 0.0100 -S6L C3 C2 DOUBLE y 1.383 0.0100 1.383 0.0100 -S6L C3 C4 SINGLE y 1.383 0.0100 1.383 0.0100 -S6L C2 C1 SINGLE y 1.386 0.0100 1.386 0.0100 -S6L C1 C DOUBLE y 1.374 0.0127 1.374 0.0127 -S6L C4 C5 DOUBLE y 1.386 0.0100 1.386 0.0100 -S6L C5 C SINGLE y 1.374 0.0127 1.374 0.0127 -S6L C23 H231 SINGLE n 1.089 0.0100 0.994 0.0200 -S6L C23 H232 SINGLE n 1.089 0.0100 0.994 0.0200 -S6L N4 H41N SINGLE n 1.036 0.0160 0.911 0.0200 -S6L N4 H42N SINGLE n 1.036 0.0160 0.911 0.0200 -S6L N4 H6 SINGLE n 1.036 0.0160 0.911 0.0200 -S6L N3 H3 SINGLE n 1.016 0.0100 0.874 0.0200 -S6L C18 H18 SINGLE n 1.082 0.0130 0.942 0.0170 -S6L C17 H17 SINGLE n 1.082 0.0130 0.942 0.0151 -S6L C20 H20 SINGLE n 1.082 0.0130 0.942 0.0170 -S6L C21 H21 SINGLE n 1.082 0.0130 0.942 0.0151 -S6L C9 H9 SINGLE n 1.082 0.0130 0.943 0.0200 -S6L C8 H8 SINGLE n 1.082 0.0130 0.935 0.0100 -S6L C11 H11 SINGLE n 1.082 0.0130 0.944 0.0200 -S6L N1 H11N SINGLE n 1.016 0.0100 0.874 0.0200 -S6L N1 H12N SINGLE n 1.016 0.0100 0.874 0.0200 -S6L C6 H61C SINGLE n 1.089 0.0100 0.979 0.0121 -S6L C6 H62C SINGLE n 1.089 0.0100 0.979 0.0121 -S6L C2 H2 SINGLE n 1.082 0.0130 0.944 0.0174 -S6L C1 H1 SINGLE n 1.082 0.0130 0.944 0.0175 -S6L C4 H4 SINGLE n 1.082 0.0130 0.944 0.0174 -S6L C5 H5 SINGLE n 1.082 0.0130 0.944 0.0175 -S6L C H SINGLE n 1.082 0.0130 0.944 0.0161 +S6L O1 C22 DOUBLE n 1.234 0.0150 1.234 0.0150 +S6L C22 C23 SINGLE n 1.511 0.0104 1.511 0.0104 +S6L C22 N3 SINGLE n 1.352 0.0131 1.352 0.0131 +S6L C23 N4 SINGLE n 1.475 0.0100 1.475 0.0100 +S6L N3 C19 SINGLE n 1.414 0.0100 1.414 0.0100 +S6L C19 C18 DOUBLE y 1.387 0.0100 1.387 0.0100 +S6L C19 C20 SINGLE y 1.387 0.0100 1.387 0.0100 +S6L C18 C17 SINGLE y 1.383 0.0100 1.383 0.0100 +S6L C17 C16 DOUBLE y 1.379 0.0100 1.379 0.0100 +S6L C20 C21 DOUBLE y 1.383 0.0100 1.383 0.0100 +S6L C21 C16 SINGLE y 1.379 0.0100 1.379 0.0100 +S6L C16 O SINGLE n 1.393 0.0141 1.393 0.0141 +S6L O C10 SINGLE n 1.390 0.0161 1.390 0.0161 +S6L C10 C9 DOUBLE y 1.404 0.0107 1.404 0.0107 +S6L C10 C11 SINGLE y 1.379 0.0100 1.379 0.0100 +S6L C9 C8 SINGLE y 1.371 0.0100 1.371 0.0100 +S6L C8 C7 DOUBLE y 1.393 0.0100 1.393 0.0100 +S6L C11 C12 DOUBLE y 1.398 0.0100 1.398 0.0100 +S6L C12 C7 SINGLE y 1.400 0.0100 1.400 0.0100 +S6L C12 C13 SINGLE y 1.431 0.0100 1.431 0.0100 +S6L C7 N SINGLE y 1.383 0.0100 1.383 0.0100 +S6L C13 C15 SINGLE n 1.417 0.0100 1.417 0.0100 +S6L C13 C14 DOUBLE y 1.400 0.0200 1.400 0.0200 +S6L C15 N2 TRIPLE n 1.143 0.0100 1.143 0.0100 +S6L C14 N1 SINGLE n 1.346 0.0200 1.346 0.0200 +S6L C14 N SINGLE y 1.389 0.0101 1.389 0.0101 +S6L N C6 SINGLE n 1.461 0.0101 1.461 0.0101 +S6L C6 C3 SINGLE n 1.511 0.0100 1.511 0.0100 +S6L C3 C2 DOUBLE y 1.384 0.0100 1.384 0.0100 +S6L C3 C4 SINGLE y 1.384 0.0100 1.384 0.0100 +S6L C2 C1 SINGLE y 1.386 0.0131 1.386 0.0131 +S6L C1 C DOUBLE y 1.375 0.0155 1.375 0.0155 +S6L C4 C5 DOUBLE y 1.386 0.0131 1.386 0.0131 +S6L C5 C SINGLE y 1.375 0.0155 1.375 0.0155 +S6L C23 H231 SINGLE n 1.092 0.0100 1.011 0.0200 +S6L C23 H232 SINGLE n 1.092 0.0100 1.011 0.0200 +S6L N4 H41N SINGLE n 1.018 0.0520 0.905 0.0200 +S6L N4 H42N SINGLE n 1.018 0.0520 0.905 0.0200 +S6L N4 H6 SINGLE n 1.018 0.0520 0.905 0.0200 +S6L N3 H3 SINGLE n 1.013 0.0120 0.879 0.0200 +S6L C18 H18 SINGLE n 1.085 0.0150 0.942 0.0165 +S6L C17 H17 SINGLE n 1.085 0.0150 0.942 0.0153 +S6L C20 H20 SINGLE n 1.085 0.0150 0.942 0.0165 +S6L C21 H21 SINGLE n 1.085 0.0150 0.942 0.0153 +S6L C9 H9 SINGLE n 1.085 0.0150 0.941 0.0192 +S6L C8 H8 SINGLE n 1.085 0.0150 0.935 0.0100 +S6L C11 H11 SINGLE n 1.085 0.0150 0.942 0.0200 +S6L N1 H11N SINGLE n 1.013 0.0120 0.874 0.0200 +S6L N1 H12N SINGLE n 1.013 0.0120 0.874 0.0200 +S6L C6 H61C SINGLE n 1.092 0.0100 0.979 0.0122 +S6L C6 H62C SINGLE n 1.092 0.0100 0.979 0.0122 +S6L C2 H2 SINGLE n 1.085 0.0150 0.944 0.0143 +S6L C1 H1 SINGLE n 1.085 0.0150 0.944 0.0180 +S6L C4 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +S6L C5 H5 SINGLE n 1.085 0.0150 0.944 0.0180 +S6L C H SINGLE n 1.085 0.0150 0.944 0.0170 loop_ _chem_comp_angle.comp_id @@ -147,98 +206,98 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -S6L O1 C22 C23 121.049 1.50 -S6L O1 C22 N3 124.548 1.50 -S6L C23 C22 N3 114.403 1.50 -S6L C22 C23 N4 109.935 2.65 -S6L C22 C23 H231 109.604 1.50 -S6L C22 C23 H232 109.604 1.50 -S6L N4 C23 H231 109.735 1.50 -S6L N4 C23 H232 109.735 1.50 -S6L H231 C23 H232 108.732 2.06 -S6L C23 N4 H41N 109.626 2.48 -S6L C23 N4 H42N 109.626 2.48 -S6L C23 N4 H6 109.626 2.48 -S6L H41N N4 H42N 109.021 2.83 -S6L H41N N4 H6 109.021 2.83 -S6L H42N N4 H6 109.021 2.83 -S6L C22 N3 C19 127.836 1.50 -S6L C22 N3 H3 116.280 1.51 -S6L C19 N3 H3 115.885 1.69 -S6L N3 C19 C18 120.386 3.00 -S6L N3 C19 C20 120.386 3.00 -S6L C18 C19 C20 119.227 1.50 -S6L C19 C18 C17 120.421 1.50 -S6L C19 C18 H18 119.780 1.50 -S6L C17 C18 H18 119.799 1.50 -S6L C18 C17 C16 119.499 1.50 -S6L C18 C17 H17 120.075 1.50 -S6L C16 C17 H17 120.426 1.50 -S6L C19 C20 C21 120.421 1.50 -S6L C19 C20 H20 119.780 1.50 -S6L C21 C20 H20 119.799 1.50 -S6L C20 C21 C16 119.499 1.50 -S6L C20 C21 H21 120.075 1.50 -S6L C16 C21 H21 120.426 1.50 -S6L C17 C16 C21 120.932 1.50 -S6L C17 C16 O 119.534 3.00 -S6L C21 C16 O 119.534 3.00 -S6L C16 O C10 118.469 2.57 -S6L O C10 C9 118.936 3.00 -S6L O C10 C11 120.095 1.68 -S6L C9 C10 C11 120.969 1.50 -S6L C10 C9 C8 120.803 1.50 -S6L C10 C9 H9 119.875 1.50 -S6L C8 C9 H9 119.322 1.50 -S6L C9 C8 C7 117.638 1.50 -S6L C9 C8 H8 121.093 1.50 -S6L C7 C8 H8 121.269 1.50 -S6L C10 C11 C12 118.583 1.50 -S6L C10 C11 H11 120.830 1.50 -S6L C12 C11 H11 120.586 1.50 -S6L C11 C12 C7 119.855 1.50 -S6L C11 C12 C13 133.614 1.50 -S6L C7 C12 C13 106.531 1.50 -S6L C8 C7 C12 122.152 1.50 -S6L C8 C7 N 130.380 1.50 -S6L C12 C7 N 107.468 1.50 -S6L C12 C13 C15 126.261 1.50 -S6L C12 C13 C14 107.537 1.50 -S6L C15 C13 C14 126.202 2.00 -S6L C13 C15 N2 178.257 1.50 -S6L C13 C14 N1 130.281 1.60 -S6L C13 C14 N 107.375 1.50 -S6L N1 C14 N 122.344 2.02 -S6L C14 N1 H11N 119.832 1.50 -S6L C14 N1 H12N 119.832 1.50 -S6L H11N N1 H12N 120.336 1.50 -S6L C7 N C14 107.557 1.50 -S6L C7 N C6 125.410 2.28 -S6L C14 N C6 125.163 2.33 -S6L N C6 C3 112.900 1.65 -S6L N C6 H61C 108.841 1.50 -S6L N C6 H62C 108.841 1.50 -S6L C3 C6 H61C 108.961 1.50 -S6L C3 C6 H62C 108.961 1.50 -S6L H61C C6 H62C 107.872 1.50 -S6L C6 C3 C2 120.692 1.50 -S6L C6 C3 C4 120.692 1.50 -S6L C2 C3 C4 118.616 1.50 -S6L C3 C2 C1 120.590 1.50 -S6L C3 C2 H2 119.702 1.50 -S6L C1 C2 H2 119.708 1.50 -S6L C2 C1 C 120.162 1.50 -S6L C2 C1 H1 119.873 1.50 -S6L C C1 H1 119.964 1.50 -S6L C3 C4 C5 120.590 1.50 -S6L C3 C4 H4 119.702 1.50 -S6L C5 C4 H4 119.708 1.50 -S6L C4 C5 C 120.162 1.50 -S6L C4 C5 H5 119.873 1.50 -S6L C C5 H5 119.964 1.50 -S6L C1 C C5 119.880 1.50 -S6L C1 C H 120.060 1.50 -S6L C5 C H 120.060 1.50 +S6L O1 C22 C23 120.190 3.00 +S6L O1 C22 N3 125.739 1.50 +S6L C23 C22 N3 114.071 1.50 +S6L C22 C23 N4 109.752 3.00 +S6L C22 C23 H231 109.113 1.50 +S6L C22 C23 H232 109.113 1.50 +S6L N4 C23 H231 109.479 1.50 +S6L N4 C23 H232 109.479 1.50 +S6L H231 C23 H232 108.917 2.82 +S6L C23 N4 H41N 109.884 3.00 +S6L C23 N4 H42N 109.884 3.00 +S6L C23 N4 H6 109.884 3.00 +S6L H41N N4 H42N 109.089 3.00 +S6L H41N N4 H6 109.089 3.00 +S6L H42N N4 H6 109.089 3.00 +S6L C22 N3 C19 128.034 1.50 +S6L C22 N3 H3 116.115 3.00 +S6L C19 N3 H3 115.851 3.00 +S6L N3 C19 C18 120.387 3.00 +S6L N3 C19 C20 120.387 3.00 +S6L C18 C19 C20 119.225 1.50 +S6L C19 C18 C17 120.449 1.50 +S6L C19 C18 H18 119.762 1.50 +S6L C17 C18 H18 119.790 1.50 +S6L C18 C17 C16 119.430 1.50 +S6L C18 C17 H17 120.153 1.50 +S6L C16 C17 H17 120.417 1.50 +S6L C19 C20 C21 120.449 1.50 +S6L C19 C20 H20 119.762 1.50 +S6L C21 C20 H20 119.790 1.50 +S6L C20 C21 C16 119.430 1.50 +S6L C20 C21 H21 120.153 1.50 +S6L C16 C21 H21 120.417 1.50 +S6L C17 C16 C21 121.017 1.50 +S6L C17 C16 O 119.491 3.00 +S6L C21 C16 O 119.491 3.00 +S6L C16 O C10 118.073 3.00 +S6L O C10 C9 118.551 3.00 +S6L O C10 C11 120.464 3.00 +S6L C9 C10 C11 120.985 1.50 +S6L C10 C9 C8 120.793 1.50 +S6L C10 C9 H9 119.851 1.50 +S6L C8 C9 H9 119.356 1.50 +S6L C9 C8 C7 117.693 1.50 +S6L C9 C8 H8 121.010 1.50 +S6L C7 C8 H8 121.297 1.50 +S6L C10 C11 C12 118.567 1.50 +S6L C10 C11 H11 120.885 1.50 +S6L C12 C11 H11 120.548 1.50 +S6L C11 C12 C7 119.798 1.50 +S6L C11 C12 C13 132.773 3.00 +S6L C7 C12 C13 107.429 1.50 +S6L C8 C7 C12 122.164 1.50 +S6L C8 C7 N 129.433 2.15 +S6L C12 C7 N 108.402 1.50 +S6L C12 C13 C15 124.813 2.37 +S6L C12 C13 C14 108.353 1.50 +S6L C15 C13 C14 126.834 3.00 +S6L C13 C15 N2 180.000 3.00 +S6L C13 C14 N1 127.660 3.00 +S6L C13 C14 N 107.542 1.79 +S6L N1 C14 N 124.798 1.82 +S6L C14 N1 H11N 119.177 3.00 +S6L C14 N1 H12N 119.177 3.00 +S6L H11N N1 H12N 121.647 3.00 +S6L C7 N C14 108.273 1.50 +S6L C7 N C6 125.340 3.00 +S6L C14 N C6 126.387 1.50 +S6L N C6 C3 113.488 1.55 +S6L N C6 H61C 108.778 1.50 +S6L N C6 H62C 108.778 1.50 +S6L C3 C6 H61C 108.901 1.50 +S6L C3 C6 H62C 108.901 1.50 +S6L H61C C6 H62C 107.841 1.50 +S6L C6 C3 C2 120.656 2.37 +S6L C6 C3 C4 120.656 2.37 +S6L C2 C3 C4 118.689 1.50 +S6L C3 C2 C1 120.530 1.50 +S6L C3 C2 H2 119.728 1.50 +S6L C1 C2 H2 119.742 1.50 +S6L C2 C1 C 120.186 1.50 +S6L C2 C1 H1 119.852 1.50 +S6L C C1 H1 119.962 1.50 +S6L C3 C4 C5 120.530 1.50 +S6L C3 C4 H4 119.728 1.50 +S6L C5 C4 H4 119.742 1.50 +S6L C4 C5 C 120.186 1.50 +S6L C4 C5 H5 119.852 1.50 +S6L C C5 H5 119.962 1.50 +S6L C1 C C5 119.878 1.50 +S6L C1 C H 120.061 1.50 +S6L C5 C H 120.061 1.50 loop_ _chem_comp_tor.comp_id @@ -250,96 +309,130 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -S6L sp2_sp2_9 C17 C16 O C10 180.000 5.0 2 -S6L sp2_sp2_11 C9 C10 O C16 180.000 5.0 2 -S6L const_sp2_sp2_3 O C10 C9 C8 180.000 5.0 2 -S6L const_79 O C10 C11 C12 180.000 10.0 2 -S6L const_sp2_sp2_5 C7 C8 C9 C10 0.000 5.0 2 -S6L const_sp2_sp2_9 C12 C7 C8 C9 0.000 5.0 2 -S6L const_17 C10 C11 C12 C7 0.000 10.0 2 -S6L const_13 C11 C12 C7 C8 0.000 10.0 2 -S6L const_84 C11 C12 C13 C15 0.000 10.0 2 -S6L const_24 C8 C7 N C6 0.000 10.0 2 -S6L other_tor_1 N2 C15 C13 C12 90.000 10.0 1 -S6L const_32 C15 C13 C14 N1 0.000 10.0 2 -S6L sp2_sp3_2 O1 C22 C23 N4 120.000 10.0 6 -S6L sp2_sp2_3 O1 C22 N3 C19 0.000 5.0 2 -S6L sp2_sp2_13 C13 C14 N1 H11N 180.000 5.0 2 -S6L const_28 N1 C14 N C6 0.000 10.0 2 -S6L sp2_sp3_8 C7 N C6 C3 -90.000 10.0 6 -S6L sp2_sp3_14 C2 C3 C6 N -90.000 10.0 6 -S6L const_54 C1 C2 C3 C6 180.000 10.0 2 -S6L const_87 C6 C3 C4 C5 180.000 10.0 2 -S6L const_57 C C1 C2 C3 0.000 10.0 2 -S6L const_61 C5 C C1 C2 0.000 10.0 2 -S6L const_69 C3 C4 C5 C 0.000 10.0 2 -S6L const_65 C1 C C5 C4 0.000 10.0 2 -S6L sp3_sp3_1 C22 C23 N4 H41N 180.000 10.0 3 -S6L sp2_sp2_5 C18 C19 N3 C22 180.000 5.0 2 -S6L const_34 C17 C18 C19 N3 180.000 10.0 2 -S6L const_75 N3 C19 C20 C21 180.000 10.0 2 -S6L const_37 C16 C17 C18 C19 0.000 10.0 2 -S6L const_43 O C16 C17 C18 180.000 10.0 2 -S6L const_49 C19 C20 C21 C16 0.000 10.0 2 -S6L const_47 O C16 C21 C20 180.000 10.0 2 +S6L sp2_sp2_1 C17 C16 O C10 180.000 5.0 2 +S6L sp2_sp2_2 C9 C10 O C16 180.000 5.0 2 +S6L const_0 O C10 C9 C8 180.000 0.0 1 +S6L const_1 O C10 C11 C12 180.000 0.0 1 +S6L const_2 C7 C8 C9 C10 0.000 0.0 1 +S6L const_3 C12 C7 C8 C9 0.000 0.0 1 +S6L const_4 C10 C11 C12 C7 0.000 0.0 1 +S6L const_5 C11 C12 C7 C8 0.000 0.0 1 +S6L const_6 C11 C12 C13 C15 0.000 0.0 1 +S6L const_7 C8 C7 N C6 0.000 0.0 1 +S6L const_8 C15 C13 C14 N1 0.000 0.0 1 +S6L sp2_sp3_1 O1 C22 C23 N4 120.000 20.0 6 +S6L sp2_sp2_3 O1 C22 N3 C19 0.000 5.0 2 +S6L sp2_sp2_4 C13 C14 N1 H11N 180.000 5.0 2 +S6L const_9 N1 C14 N C6 0.000 0.0 1 +S6L sp2_sp3_2 C7 N C6 C3 -90.000 20.0 6 +S6L sp2_sp3_3 C2 C3 C6 N -90.000 20.0 6 +S6L const_10 C1 C2 C3 C6 180.000 0.0 1 +S6L const_11 C6 C3 C4 C5 180.000 0.0 1 +S6L const_12 C C1 C2 C3 0.000 0.0 1 +S6L const_13 C5 C C1 C2 0.000 0.0 1 +S6L const_14 C3 C4 C5 C 0.000 0.0 1 +S6L const_15 C1 C C5 C4 0.000 0.0 1 +S6L sp3_sp3_1 C22 C23 N4 H41N 180.000 10.0 3 +S6L sp2_sp2_5 C18 C19 N3 C22 180.000 5.0 2 +S6L const_16 C17 C18 C19 N3 180.000 0.0 1 +S6L const_17 N3 C19 C20 C21 180.000 0.0 1 +S6L const_18 C16 C17 C18 C19 0.000 0.0 1 +S6L const_19 O C16 C17 C18 180.000 0.0 1 +S6L const_20 C19 C20 C21 C16 0.000 0.0 1 +S6L const_21 O C16 C21 C20 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -S6L plan-1 C10 0.020 -S6L plan-1 C11 0.020 -S6L plan-1 C12 0.020 -S6L plan-1 C13 0.020 -S6L plan-1 C14 0.020 -S6L plan-1 C15 0.020 -S6L plan-1 C6 0.020 -S6L plan-1 C7 0.020 -S6L plan-1 C8 0.020 -S6L plan-1 C9 0.020 -S6L plan-1 H11 0.020 -S6L plan-1 H8 0.020 -S6L plan-1 H9 0.020 -S6L plan-1 N 0.020 -S6L plan-1 N1 0.020 -S6L plan-1 O 0.020 -S6L plan-2 C16 0.020 -S6L plan-2 C17 0.020 -S6L plan-2 C18 0.020 -S6L plan-2 C19 0.020 -S6L plan-2 C20 0.020 -S6L plan-2 C21 0.020 -S6L plan-2 H17 0.020 -S6L plan-2 H18 0.020 -S6L plan-2 H20 0.020 -S6L plan-2 H21 0.020 -S6L plan-2 N3 0.020 -S6L plan-2 O 0.020 -S6L plan-3 C 0.020 -S6L plan-3 C1 0.020 -S6L plan-3 C2 0.020 -S6L plan-3 C3 0.020 -S6L plan-3 C4 0.020 -S6L plan-3 C5 0.020 -S6L plan-3 C6 0.020 -S6L plan-3 H 0.020 -S6L plan-3 H1 0.020 -S6L plan-3 H2 0.020 -S6L plan-3 H4 0.020 -S6L plan-3 H5 0.020 -S6L plan-4 C22 0.020 -S6L plan-4 C23 0.020 -S6L plan-4 N3 0.020 -S6L plan-4 O1 0.020 -S6L plan-5 C19 0.020 -S6L plan-5 C22 0.020 -S6L plan-5 H3 0.020 -S6L plan-5 N3 0.020 -S6L plan-6 C14 0.020 -S6L plan-6 H11N 0.020 -S6L plan-6 H12N 0.020 -S6L plan-6 N1 0.020 +S6L plan-1 C16 0.020 +S6L plan-1 C17 0.020 +S6L plan-1 C18 0.020 +S6L plan-1 C19 0.020 +S6L plan-1 C20 0.020 +S6L plan-1 C21 0.020 +S6L plan-1 H17 0.020 +S6L plan-1 H18 0.020 +S6L plan-1 H20 0.020 +S6L plan-1 H21 0.020 +S6L plan-1 N3 0.020 +S6L plan-1 O 0.020 +S6L plan-2 C10 0.020 +S6L plan-2 C11 0.020 +S6L plan-2 C12 0.020 +S6L plan-2 C13 0.020 +S6L plan-2 C7 0.020 +S6L plan-2 C8 0.020 +S6L plan-2 C9 0.020 +S6L plan-2 H11 0.020 +S6L plan-2 H8 0.020 +S6L plan-2 H9 0.020 +S6L plan-2 N 0.020 +S6L plan-2 O 0.020 +S6L plan-3 C11 0.020 +S6L plan-3 C12 0.020 +S6L plan-3 C13 0.020 +S6L plan-3 C14 0.020 +S6L plan-3 C15 0.020 +S6L plan-3 C6 0.020 +S6L plan-3 C7 0.020 +S6L plan-3 C8 0.020 +S6L plan-3 N 0.020 +S6L plan-3 N1 0.020 +S6L plan-4 C 0.020 +S6L plan-4 C1 0.020 +S6L plan-4 C2 0.020 +S6L plan-4 C3 0.020 +S6L plan-4 C4 0.020 +S6L plan-4 C5 0.020 +S6L plan-4 C6 0.020 +S6L plan-4 H 0.020 +S6L plan-4 H1 0.020 +S6L plan-4 H2 0.020 +S6L plan-4 H4 0.020 +S6L plan-4 H5 0.020 +S6L plan-5 C22 0.020 +S6L plan-5 C23 0.020 +S6L plan-5 N3 0.020 +S6L plan-5 O1 0.020 +S6L plan-6 C19 0.020 +S6L plan-6 C22 0.020 +S6L plan-6 H3 0.020 +S6L plan-6 N3 0.020 +S6L plan-7 C14 0.020 +S6L plan-7 H11N 0.020 +S6L plan-7 H12N 0.020 +S6L plan-7 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +S6L ring-1 C19 YES +S6L ring-1 C18 YES +S6L ring-1 C17 YES +S6L ring-1 C20 YES +S6L ring-1 C21 YES +S6L ring-1 C16 YES +S6L ring-2 C10 YES +S6L ring-2 C9 YES +S6L ring-2 C8 YES +S6L ring-2 C11 YES +S6L ring-2 C12 YES +S6L ring-2 C7 YES +S6L ring-3 C12 YES +S6L ring-3 C7 YES +S6L ring-3 C13 YES +S6L ring-3 C14 YES +S6L ring-3 N YES +S6L ring-4 C3 YES +S6L ring-4 C2 YES +S6L ring-4 C1 YES +S6L ring-4 C4 YES +S6L ring-4 C5 YES +S6L ring-4 C YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -347,19 +440,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -S6L InChI InChI 1.03 InChI=1S/C24H21N5O2/c25-13-21-20-12-19(31-18-8-6-17(7-9-18)28-23(30)14-26)10-11-22(20)29(24(21)27)15-16-4-2-1-3-5-16/h1-12H,14-15,26-27H2,(H,28,30) -S6L InChIKey InChI 1.03 RVTAACJVJXEMFR-UHFFFAOYSA-N -S6L SMILES_CANONICAL CACTVS 3.385 NCC(=O)Nc1ccc(Oc2ccc3n(Cc4ccccc4)c(N)c(C#N)c3c2)cc1 -S6L SMILES CACTVS 3.385 NCC(=O)Nc1ccc(Oc2ccc3n(Cc4ccccc4)c(N)c(C#N)c3c2)cc1 -S6L SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1ccc(cc1)Cn2c3ccc(cc3c(c2N)C#N)Oc4ccc(cc4)NC(=O)CN -S6L SMILES "OpenEye OEToolkits" 1.7.6 c1ccc(cc1)Cn2c3ccc(cc3c(c2N)C#N)Oc4ccc(cc4)NC(=O)CN +S6L InChI InChI 1.03 "InChI=1S/C24H21N5O2/c25-13-21-20-12-19(31-18-8-6-17(7-9-18)28-23(30)14-26)10-11-22(20)29(24(21)27)15-16-4-2-1-3-5-16/h1-12H,14-15,26-27H2,(H,28,30)" +S6L InChIKey InChI 1.03 RVTAACJVJXEMFR-UHFFFAOYSA-N +S6L SMILES_CANONICAL CACTVS 3.385 "NCC(=O)Nc1ccc(Oc2ccc3n(Cc4ccccc4)c(N)c(C#N)c3c2)cc1" +S6L SMILES CACTVS 3.385 "NCC(=O)Nc1ccc(Oc2ccc3n(Cc4ccccc4)c(N)c(C#N)c3c2)cc1" +S6L SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)Cn2c3ccc(cc3c(c2N)C#N)Oc4ccc(cc4)NC(=O)CN" +S6L SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)Cn2c3ccc(cc3c(c2N)C#N)Oc4ccc(cc4)NC(=O)CN" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -S6L acedrg 243 "dictionary generator" -S6L acedrg_database 11 "data source" -S6L rdkit 2017.03.2 "Chemoinformatics tool" -S6L refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +S6L acedrg 326 "dictionary generator" +S6L acedrg_database 12 "data source" +S6L rdkit 2023.03.3 "Chemoinformatics tool" +S6L servalcat 0.4.120 'optimization tool' diff --git a/s/S6S.cif b/s/S6S.cif index 5599508b4..6a4633cf6 100644 --- a/s/S6S.cif +++ b/s/S6S.cif @@ -13,118 +13,170 @@ data_comp_S6S loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -S6S N3 N NR5 0 -5.370 0.856 20.079 -S6S C4 C CH2 0 -2.451 -1.768 15.434 -S6S N2 N NRD6 0 -4.190 -0.091 18.323 -S6S C7 C CR6 0 -4.039 -2.555 19.692 -S6S C6 C CR6 0 -3.460 -2.402 18.411 -S6S C9 C CR6 0 -4.747 -0.239 19.554 -S6S C13 C CH2 0 -5.369 2.160 19.402 -S6S C8 C CR16 0 -4.688 -1.450 20.259 -S6S C18 C CSP 0 -2.781 -3.513 17.788 -S6S C16 C C 0 -5.103 5.810 21.951 -S6S C1 C CH3 0 -1.947 1.434 16.374 -S6S C2 C CH1 0 -2.900 0.421 15.751 -S6S C3 C CH1 0 -2.353 -0.465 14.558 -S6S N1 N N 0 -3.006 -0.864 16.444 -S6S C5 C CR6 0 -3.560 -1.126 17.744 -S6S C10 C CH2 0 -6.091 0.850 21.359 -S6S C11 C CH1 0 -6.618 2.261 21.513 -S6S C12 C CH1 0 -6.170 3.069 20.310 -S6S C14 C CH1 0 -5.605 3.370 21.678 -S6S C15 C CH2 0 -5.971 4.644 22.392 -S6S O1 O O 0 -5.496 6.484 20.979 -S6S O2 O OC -1 -4.052 6.017 22.590 -S6S C17 C CT 0 -3.975 -3.870 20.455 -S6S F1 F F 0 -2.729 -4.262 20.705 -S6S F2 F F 0 -4.575 -3.833 21.642 -S6S F3 F F 0 -4.551 -4.875 19.802 -S6S N4 N NSP 0 -2.265 -4.420 17.302 -S6S O3 O OH1 0 -3.154 -0.465 13.399 -S6S H1 H H 0 -3.087 -2.444 15.121 -S6S H2 H H 0 -1.587 -2.156 15.684 -S6S H3 H H 0 -4.453 2.493 19.293 -S6S H4 H H 0 -5.789 2.094 18.518 -S6S H5 H H 0 -5.077 -1.537 21.111 -S6S H6 H H 0 -1.479 1.024 17.122 -S6S H7 H H 0 -2.453 2.202 16.691 -S6S H8 H H 0 -1.300 1.724 15.707 -S6S H9 H H 0 -3.789 0.829 15.566 -S6S H10 H H 0 -1.398 -0.235 14.310 -S6S H11 H H 0 -5.486 0.620 22.095 -S6S H12 H H 0 -6.825 0.202 21.339 -S6S H13 H H 0 -7.506 2.387 21.893 -S6S H14 H H 0 -6.766 3.723 19.903 -S6S H15 H H 0 -4.677 3.066 21.819 -S6S H16 H H 0 -6.911 4.862 22.207 -S6S H17 H H 0 -5.863 4.517 23.361 -S6S H19 H H 0 -3.224 0.351 13.124 +S6S N3 N1 N NH0 0 1.438 0.495 0.419 +S6S C4 C1 C CH2 0 -4.495 -0.666 -0.435 +S6S N2 N2 N N20 0 -0.812 0.089 0.103 +S6S C7 C2 C CR6 0 -1.201 2.619 -1.050 +S6S C6 C3 C CR6 0 -2.272 1.716 -0.900 +S6S C9 C4 C CR6 0 0.221 0.946 -0.033 +S6S C13 C5 C CH2 0 2.714 1.255 0.359 +S6S C8 C6 C CR16 0 0.055 2.215 -0.608 +S6S C18 C7 C CSP 0 -3.570 2.128 -1.354 +S6S C16 C8 C C 0 6.628 -0.808 -0.141 +S6S C1 C9 C CH3 0 -2.673 -1.984 2.004 +S6S C2 C10 C CH1 0 -2.983 -1.926 0.527 +S6S C3 C11 C CH1 0 -4.477 -2.117 0.110 +S6S N1 N3 N NH0 0 -3.058 -0.574 -0.102 +S6S C5 C12 C CR6 0 -2.046 0.431 -0.307 +S6S C10 C13 C CH2 0 1.626 -0.851 1.020 +S6S C11 C14 C CH1 0 3.070 -0.905 1.457 +S6S C12 C15 C CH1 0 3.740 0.390 1.047 +S6S C14 C16 C CH1 0 4.172 -0.920 0.417 +S6S C15 C17 C CH2 0 5.554 -1.492 0.690 +S6S O1 O1 O O 0 6.813 -1.220 -1.306 +S6S O2 O2 O OC -1 7.257 0.130 0.393 +S6S C17 C18 C CT 0 -1.401 3.976 -1.667 +S6S F1 F1 F F 0 -2.239 4.741 -0.987 +S6S F2 F2 F F 0 -0.299 4.709 -1.744 +S6S F3 F3 F F 0 -1.828 3.923 -2.919 +S6S N4 N4 N NSP 0 -4.590 2.488 -1.726 +S6S O3 O3 O OH1 0 -4.701 -3.099 -0.879 +S6S H1 H1 H H 0 -5.060 -0.058 0.075 +S6S H2 H2 H H 0 -4.684 -0.604 -1.388 +S6S H3 H3 H H 0 2.626 2.112 0.820 +S6S H4 H4 H H 0 2.969 1.425 -0.569 +S6S H5 H5 H H 0 0.777 2.809 -0.703 +S6S H6 H6 H H 0 -1.721 -1.856 2.139 +S6S H7 H7 H H 0 -2.936 -2.849 2.356 +S6S H8 H8 H H 0 -3.162 -1.285 2.466 +S6S H9 H9 H H 0 -2.388 -2.530 0.025 +S6S H10 H10 H H 0 -5.108 -2.238 0.877 +S6S H11 H11 H H 0 1.435 -1.550 0.365 +S6S H12 H12 H H 0 1.033 -0.972 1.787 +S6S H13 H13 H H 0 3.263 -1.295 2.339 +S6S H14 H14 H H 0 4.362 0.832 1.666 +S6S H15 H15 H H 0 3.874 -1.007 -0.524 +S6S H16 H16 H H 0 5.560 -2.432 0.465 +S6S H17 H17 H H 0 5.770 -1.399 1.630 +S6S H19 H19 H H 0 -4.749 -3.817 -0.430 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +S6S N3 N[5](C[6a]C[6a]N[6a])(C[5]C[3,5]HH)2{1|C<4>,2|C<3>,3|H<1>} +S6S C4 C[4](N[4]C[6a]C[4])(C[4]C[4]HO)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<2>} +S6S N2 N[6a](C[6a]C[6a]N[4])(C[6a]C[6a]N[5]){1|C<2>,1|C<3>,1|H<1>,4|C<4>} +S6S C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CF3){1|N<2>,2|N<3>} +S6S C6 C[6a](C[6a]N[6a]N[4])(C[6a]C[6a]C)(CN){1|C<3>,1|H<1>,2|C<4>} +S6S C9 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(N[5]C[5]2){1|C<3>,1|N<3>,3|C<4>,4|H<1>} +S6S C13 C[5](C[3,5]C[3,5]C[3]H)(N[5]C[6a]C[5])(H)2{1|C<3>,1|C<4>,1|N<2>,4|H<1>} +S6S C8 C[6a](C[6a]N[6a]N[5])(C[6a]C[6a]C)(H){1|C<2>,1|C<3>,2|C<4>} +S6S C18 C(C[6a]C[6a]2)(N) +S6S C16 C(CC[3]HH)(O)2 +S6S C1 C(C[4]C[4]N[4]H)(H)3 +S6S C2 C[4](N[4]C[6a]C[4])(C[4]C[4]HO)(CH3)(H){1|C<3>,1|N<2>,2|H<1>} +S6S C3 C[4](C[4]N[4]CH)(C[4]N[4]HH)(OH)(H){1|C<3>} +S6S N1 N[4](C[6a]C[6a]N[6a])(C[4]C[4]CH)(C[4]C[4]HH){1|C<2>,1|H<1>,1|O<2>,2|C<3>} +S6S C5 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(N[4]C[4]2){1|C<3>,1|N<3>,3|C<4>,3|H<1>} +S6S C10 C[5](C[3,5]C[3,5]C[3]H)(N[5]C[6a]C[5])(H)2{1|C<3>,1|C<4>,1|N<2>,4|H<1>} +S6S C11 C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]N[5]HH)(H){1|C<3>,2|H<1>} +S6S C12 C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]N[5]HH)(H){1|C<3>,2|H<1>} +S6S C14 C[3](C[3,5]C[3,5]C[5]H)2(CCHH)(H){1|N<3>,4|H<1>} +S6S C15 C(C[3]C[3,5]2H)(COO)(H)2 +S6S O1 O(CCO) +S6S O2 O(CCO) +S6S C17 C(C[6a]C[6a]2)(F)3 +S6S F1 F(CC[6a]FF) +S6S F2 F(CC[6a]FF) +S6S F3 F(CC[6a]FF) +S6S N4 N(CC[6a]) +S6S O3 O(C[4]C[4]2H)(H) +S6S H1 H(C[4]C[4]N[4]H) +S6S H2 H(C[4]C[4]N[4]H) +S6S H3 H(C[5]C[3,5]N[5]H) +S6S H4 H(C[5]C[3,5]N[5]H) +S6S H5 H(C[6a]C[6a]2) +S6S H6 H(CC[4]HH) +S6S H7 H(CC[4]HH) +S6S H8 H(CC[4]HH) +S6S H9 H(C[4]C[4]N[4]C) +S6S H10 H(C[4]C[4]2O) +S6S H11 H(C[5]C[3,5]N[5]H) +S6S H12 H(C[5]C[3,5]N[5]H) +S6S H13 H(C[3,5]C[3,5]C[3]C[5]) +S6S H14 H(C[3,5]C[3,5]C[3]C[5]) +S6S H15 H(C[3]C[3,5]2C) +S6S H16 H(CC[3]CH) +S6S H17 H(CC[3]CH) +S6S H19 H(OC[4]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -S6S C3 O3 SINGLE n 1.409 0.0100 1.409 0.0100 -S6S C4 C3 SINGLE n 1.552 0.0175 1.552 0.0175 -S6S C2 C3 SINGLE n 1.555 0.0200 1.555 0.0200 -S6S C4 N1 SINGLE n 1.480 0.0155 1.480 0.0155 -S6S C1 C2 SINGLE n 1.523 0.0126 1.523 0.0126 -S6S C2 N1 SINGLE n 1.480 0.0155 1.480 0.0155 -S6S N1 C5 SINGLE n 1.419 0.0163 1.419 0.0163 -S6S C18 N4 TRIPLE n 1.149 0.0200 1.149 0.0200 -S6S N2 C5 DOUBLE y 1.339 0.0118 1.339 0.0118 -S6S C6 C5 SINGLE y 1.433 0.0100 1.433 0.0100 -S6S C6 C18 SINGLE n 1.440 0.0102 1.440 0.0102 -S6S N2 C9 SINGLE y 1.351 0.0159 1.351 0.0159 -S6S C7 C6 DOUBLE y 1.403 0.0100 1.403 0.0100 -S6S N3 C13 SINGLE n 1.464 0.0100 1.464 0.0100 -S6S C13 C12 SINGLE n 1.516 0.0134 1.516 0.0134 -S6S N3 C9 SINGLE n 1.356 0.0100 1.356 0.0100 -S6S C9 C8 DOUBLE y 1.393 0.0127 1.393 0.0127 -S6S C7 C8 SINGLE y 1.393 0.0100 1.393 0.0100 -S6S C7 C17 SINGLE n 1.510 0.0121 1.510 0.0121 -S6S N3 C10 SINGLE n 1.464 0.0100 1.464 0.0100 -S6S C11 C12 SINGLE n 1.520 0.0108 1.520 0.0108 -S6S C12 C14 SINGLE n 1.512 0.0110 1.512 0.0110 -S6S C17 F3 SINGLE n 1.329 0.0183 1.329 0.0183 -S6S C17 F1 SINGLE n 1.329 0.0183 1.329 0.0183 -S6S C17 F2 SINGLE n 1.329 0.0183 1.329 0.0183 -S6S C16 O1 DOUBLE n 1.247 0.0187 1.247 0.0187 -S6S C10 C11 SINGLE n 1.516 0.0134 1.516 0.0134 -S6S C11 C14 SINGLE n 1.512 0.0110 1.512 0.0110 -S6S C14 C15 SINGLE n 1.505 0.0100 1.505 0.0100 -S6S C16 C15 SINGLE n 1.519 0.0106 1.519 0.0106 -S6S C16 O2 SINGLE n 1.247 0.0187 1.247 0.0187 -S6S C4 H1 SINGLE n 1.089 0.0100 0.979 0.0100 -S6S C4 H2 SINGLE n 1.089 0.0100 0.979 0.0100 -S6S C13 H3 SINGLE n 1.089 0.0100 0.980 0.0174 -S6S C13 H4 SINGLE n 1.089 0.0100 0.980 0.0174 -S6S C8 H5 SINGLE n 1.082 0.0130 0.943 0.0168 -S6S C1 H6 SINGLE n 1.089 0.0100 0.973 0.0100 -S6S C1 H7 SINGLE n 1.089 0.0100 0.973 0.0100 -S6S C1 H8 SINGLE n 1.089 0.0100 0.973 0.0100 -S6S C2 H9 SINGLE n 1.089 0.0100 0.996 0.0100 -S6S C3 H10 SINGLE n 1.089 0.0100 1.013 0.0200 -S6S C10 H11 SINGLE n 1.089 0.0100 0.980 0.0174 -S6S C10 H12 SINGLE n 1.089 0.0100 0.980 0.0174 -S6S C11 H13 SINGLE n 1.089 0.0100 0.974 0.0200 -S6S C12 H14 SINGLE n 1.089 0.0100 0.974 0.0200 -S6S C14 H15 SINGLE n 1.089 0.0100 0.987 0.0171 -S6S C15 H16 SINGLE n 1.089 0.0100 0.983 0.0100 -S6S C15 H17 SINGLE n 1.089 0.0100 0.983 0.0100 -S6S O3 H19 SINGLE n 0.970 0.0120 0.864 0.0200 +S6S C3 O3 SINGLE n 1.409 0.0187 1.409 0.0187 +S6S C4 C3 SINGLE n 1.553 0.0194 1.553 0.0194 +S6S C2 C3 SINGLE n 1.555 0.0200 1.555 0.0200 +S6S C4 N1 SINGLE n 1.473 0.0100 1.473 0.0100 +S6S C1 C2 SINGLE n 1.506 0.0100 1.506 0.0100 +S6S C2 N1 SINGLE n 1.479 0.0139 1.479 0.0139 +S6S N1 C5 SINGLE n 1.416 0.0149 1.416 0.0149 +S6S C18 N4 TRIPLE n 1.143 0.0104 1.143 0.0104 +S6S N2 C5 DOUBLE y 1.339 0.0117 1.339 0.0117 +S6S C6 C5 SINGLE y 1.425 0.0100 1.425 0.0100 +S6S C6 C18 SINGLE n 1.434 0.0100 1.434 0.0100 +S6S N2 C9 SINGLE y 1.345 0.0131 1.345 0.0131 +S6S C7 C6 DOUBLE y 1.405 0.0100 1.405 0.0100 +S6S N3 C13 SINGLE n 1.474 0.0150 1.474 0.0150 +S6S C13 C12 SINGLE n 1.507 0.0100 1.507 0.0100 +S6S N3 C9 SINGLE n 1.359 0.0100 1.359 0.0100 +S6S C9 C8 DOUBLE y 1.395 0.0151 1.395 0.0151 +S6S C7 C8 SINGLE y 1.388 0.0144 1.388 0.0144 +S6S C7 C17 SINGLE n 1.497 0.0100 1.497 0.0100 +S6S N3 C10 SINGLE n 1.474 0.0150 1.474 0.0150 +S6S C11 C12 SINGLE n 1.510 0.0160 1.510 0.0160 +S6S C12 C14 SINGLE n 1.510 0.0160 1.510 0.0160 +S6S C17 F3 SINGLE n 1.323 0.0200 1.323 0.0200 +S6S C17 F1 SINGLE n 1.323 0.0200 1.323 0.0200 +S6S C17 F2 SINGLE n 1.323 0.0200 1.323 0.0200 +S6S C16 O1 DOUBLE n 1.249 0.0161 1.249 0.0161 +S6S C10 C11 SINGLE n 1.507 0.0100 1.507 0.0100 +S6S C11 C14 SINGLE n 1.510 0.0160 1.510 0.0160 +S6S C14 C15 SINGLE n 1.514 0.0145 1.514 0.0145 +S6S C16 C15 SINGLE n 1.518 0.0135 1.518 0.0135 +S6S C16 O2 SINGLE n 1.249 0.0161 1.249 0.0161 +S6S C4 H1 SINGLE n 1.092 0.0100 0.974 0.0114 +S6S C4 H2 SINGLE n 1.092 0.0100 0.974 0.0114 +S6S C13 H3 SINGLE n 1.092 0.0100 0.977 0.0100 +S6S C13 H4 SINGLE n 1.092 0.0100 0.977 0.0100 +S6S C8 H5 SINGLE n 1.085 0.0150 0.942 0.0153 +S6S C1 H6 SINGLE n 1.092 0.0100 0.970 0.0115 +S6S C1 H7 SINGLE n 1.092 0.0100 0.970 0.0115 +S6S C1 H8 SINGLE n 1.092 0.0100 0.970 0.0115 +S6S C2 H9 SINGLE n 1.092 0.0100 0.986 0.0200 +S6S C3 H10 SINGLE n 1.092 0.0100 0.998 0.0200 +S6S C10 H11 SINGLE n 1.092 0.0100 0.977 0.0100 +S6S C10 H12 SINGLE n 1.092 0.0100 0.977 0.0100 +S6S C11 H13 SINGLE n 1.092 0.0100 0.983 0.0200 +S6S C12 H14 SINGLE n 1.092 0.0100 0.983 0.0200 +S6S C14 H15 SINGLE n 1.092 0.0100 0.989 0.0171 +S6S C15 H16 SINGLE n 1.092 0.0100 0.967 0.0200 +S6S C15 H17 SINGLE n 1.092 0.0100 0.967 0.0200 +S6S O3 H19 SINGLE n 0.972 0.0180 0.846 0.0200 loop_ _chem_comp_angle.comp_id @@ -133,99 +185,99 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -S6S C13 N3 C9 123.449 2.19 -S6S C13 N3 C10 113.102 1.50 -S6S C9 N3 C10 123.449 2.19 -S6S C3 C4 N1 86.437 1.50 -S6S C3 C4 H1 112.606 2.54 -S6S C3 C4 H2 112.606 2.54 -S6S N1 C4 H1 112.115 1.72 -S6S N1 C4 H2 112.115 1.72 -S6S H1 C4 H2 110.951 1.50 -S6S C5 N2 C9 118.623 1.50 -S6S C6 C7 C8 118.273 1.50 -S6S C6 C7 C17 121.543 1.50 -S6S C8 C7 C17 120.183 1.50 -S6S C5 C6 C18 120.031 2.59 -S6S C5 C6 C7 119.759 1.50 -S6S C18 C6 C7 120.210 1.54 -S6S N2 C9 N3 116.637 1.50 -S6S N2 C9 C8 123.270 1.50 -S6S N3 C9 C8 120.092 1.50 -S6S N3 C13 C12 102.682 1.53 -S6S N3 C13 H3 110.877 1.50 -S6S N3 C13 H4 110.877 1.50 -S6S C12 C13 H3 111.188 1.50 -S6S C12 C13 H4 111.188 1.50 -S6S H3 C13 H4 109.062 1.50 -S6S C9 C8 C7 119.390 1.50 -S6S C9 C8 H5 121.459 1.50 -S6S C7 C8 H5 119.151 1.50 -S6S N4 C18 C6 177.968 1.50 -S6S O1 C16 C15 117.429 2.33 -S6S O1 C16 O2 125.142 1.75 -S6S C15 C16 O2 117.429 2.33 -S6S C2 C1 H6 109.472 1.50 -S6S C2 C1 H7 109.472 1.50 -S6S C2 C1 H8 109.472 1.50 -S6S H6 C1 H7 109.422 1.50 -S6S H6 C1 H8 109.422 1.50 -S6S H7 C1 H8 109.422 1.50 -S6S C3 C2 C1 116.215 3.00 -S6S C3 C2 N1 86.437 1.50 -S6S C3 C2 H9 112.606 2.54 -S6S C1 C2 N1 114.814 2.23 -S6S C1 C2 H9 110.295 2.23 -S6S N1 C2 H9 112.115 1.72 -S6S O3 C3 C4 114.801 3.00 -S6S O3 C3 C2 114.801 3.00 -S6S O3 C3 H10 109.676 3.00 -S6S C4 C3 C2 89.015 2.00 -S6S C4 C3 H10 112.606 2.54 -S6S C2 C3 H10 112.606 2.54 -S6S C4 N1 C2 112.388 3.00 -S6S C4 N1 C5 123.806 1.50 -S6S C2 N1 C5 123.806 1.50 -S6S N1 C5 N2 119.601 3.00 -S6S N1 C5 C6 119.715 1.50 -S6S N2 C5 C6 120.685 1.50 -S6S N3 C10 C11 102.682 1.53 -S6S N3 C10 H11 110.877 1.50 -S6S N3 C10 H12 110.877 1.50 -S6S C11 C10 H11 111.188 1.50 -S6S C11 C10 H12 111.188 1.50 -S6S H11 C10 H12 109.062 1.50 -S6S C12 C11 C10 108.186 1.62 -S6S C12 C11 C14 59.601 1.50 -S6S C12 C11 H13 121.643 3.00 -S6S C10 C11 C14 118.459 3.00 -S6S C10 C11 H13 119.026 1.50 +S6S C13 N3 C9 123.392 3.00 +S6S C13 N3 C10 113.216 1.50 +S6S C9 N3 C10 123.392 3.00 +S6S C3 C4 N1 86.866 1.50 +S6S C3 C4 H1 113.988 1.50 +S6S C3 C4 H2 113.988 1.50 +S6S N1 C4 H1 113.969 1.50 +S6S N1 C4 H2 113.969 1.50 +S6S H1 C4 H2 111.127 1.50 +S6S C5 N2 C9 118.680 1.50 +S6S C6 C7 C8 117.946 1.50 +S6S C6 C7 C17 121.321 1.50 +S6S C8 C7 C17 120.733 1.79 +S6S C5 C6 C18 120.213 3.00 +S6S C5 C6 C7 119.796 2.35 +S6S C18 C6 C7 119.991 1.81 +S6S N2 C9 N3 115.506 1.50 +S6S N2 C9 C8 123.468 1.50 +S6S N3 C9 C8 121.026 1.50 +S6S N3 C13 C12 103.471 1.50 +S6S N3 C13 H3 110.934 1.50 +S6S N3 C13 H4 110.934 1.50 +S6S C12 C13 H3 111.091 1.50 +S6S C12 C13 H4 111.091 1.50 +S6S H3 C13 H4 109.059 1.50 +S6S C9 C8 C7 119.500 1.50 +S6S C9 C8 H5 121.401 1.50 +S6S C7 C8 H5 119.099 1.50 +S6S N4 C18 C6 180.000 3.00 +S6S O1 C16 C15 117.464 3.00 +S6S O1 C16 O2 125.072 3.00 +S6S C15 C16 O2 117.464 3.00 +S6S C2 C1 H6 109.476 1.50 +S6S C2 C1 H7 109.476 1.50 +S6S C2 C1 H8 109.476 1.50 +S6S H6 C1 H7 109.508 1.50 +S6S H6 C1 H8 109.508 1.50 +S6S H7 C1 H8 109.508 1.50 +S6S C3 C2 C1 116.068 3.00 +S6S C3 C2 N1 86.866 1.50 +S6S C3 C2 H9 112.497 3.00 +S6S C1 C2 N1 114.180 3.00 +S6S C1 C2 H9 110.792 1.50 +S6S N1 C2 H9 112.701 3.00 +S6S O3 C3 C4 114.361 3.00 +S6S O3 C3 C2 114.361 3.00 +S6S O3 C3 H10 110.858 2.58 +S6S C4 C3 C2 88.960 3.00 +S6S C4 C3 H10 112.497 3.00 +S6S C2 C3 H10 112.497 3.00 +S6S C4 N1 C2 95.655 1.51 +S6S C4 N1 C5 132.172 3.00 +S6S C2 N1 C5 132.172 3.00 +S6S N1 C5 N2 117.527 3.00 +S6S N1 C5 C6 121.863 2.01 +S6S N2 C5 C6 120.609 2.44 +S6S N3 C10 C11 103.471 1.50 +S6S N3 C10 H11 110.934 1.50 +S6S N3 C10 H12 110.934 1.50 +S6S C11 C10 H11 111.091 1.50 +S6S C11 C10 H12 111.091 1.50 +S6S H11 C10 H12 109.059 1.50 +S6S C12 C11 C10 106.967 1.50 +S6S C12 C11 C14 59.601 1.50 +S6S C12 C11 H13 121.364 3.00 +S6S C10 C11 C14 118.615 3.00 +S6S C10 C11 H13 118.396 1.50 S6S C14 C11 H13 118.680 1.50 -S6S C13 C12 C11 108.186 1.62 -S6S C13 C12 C14 118.459 3.00 -S6S C13 C12 H14 119.026 1.50 -S6S C11 C12 C14 59.601 1.50 -S6S C11 C12 H14 121.643 3.00 +S6S C13 C12 C11 106.967 1.50 +S6S C13 C12 C14 118.615 3.00 +S6S C13 C12 H14 118.396 1.50 +S6S C11 C12 C14 59.601 1.50 +S6S C11 C12 H14 121.364 3.00 S6S C14 C12 H14 118.680 1.50 -S6S C12 C14 C11 60.621 1.50 -S6S C12 C14 C15 120.426 3.00 -S6S C12 C14 H15 114.783 1.50 -S6S C11 C14 C15 120.426 3.00 -S6S C11 C14 H15 114.783 1.50 -S6S C15 C14 H15 114.911 1.50 -S6S C14 C15 C16 111.264 3.00 -S6S C14 C15 H16 109.223 1.50 -S6S C14 C15 H17 109.223 1.50 -S6S C16 C15 H16 108.627 1.50 -S6S C16 C15 H17 108.627 1.50 -S6S H16 C15 H17 108.415 1.50 -S6S C7 C17 F3 112.758 1.50 -S6S C7 C17 F1 112.758 1.50 -S6S C7 C17 F2 112.758 1.50 -S6S F3 C17 F1 105.974 1.50 -S6S F3 C17 F2 105.974 1.50 -S6S F1 C17 F2 105.974 1.50 -S6S C3 O3 H19 107.915 3.00 +S6S C12 C14 C11 60.799 1.50 +S6S C12 C14 C15 120.665 3.00 +S6S C12 C14 H15 114.783 2.21 +S6S C11 C14 C15 120.665 3.00 +S6S C11 C14 H15 114.783 2.21 +S6S C15 C14 H15 114.842 1.50 +S6S C14 C15 C16 111.376 3.00 +S6S C14 C15 H16 109.261 1.50 +S6S C14 C15 H17 109.261 1.50 +S6S C16 C15 H16 108.866 3.00 +S6S C16 C15 H17 108.866 3.00 +S6S H16 C15 H17 108.270 1.50 +S6S C7 C17 F3 112.688 1.50 +S6S C7 C17 F1 112.688 1.50 +S6S C7 C17 F2 112.688 1.50 +S6S F3 C17 F1 105.767 3.00 +S6S F3 C17 F2 105.767 3.00 +S6S F1 C17 F2 105.767 3.00 +S6S C3 O3 H19 101.996 3.00 loop_ _chem_comp_tor.comp_id @@ -237,31 +289,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -S6S sp2_sp3_25 C13 N3 C10 C11 0.000 10.0 6 -S6S sp2_sp3_19 C6 C7 C17 F3 150.000 10.0 6 -S6S sp2_sp3_4 C9 N3 C13 C12 180.000 10.0 6 -S6S sp3_sp3_60 H6 C1 C2 H9 60.000 10.0 3 -S6S sp3_sp3_52 H9 C2 C3 C4 60.000 10.0 3 -S6S sp2_sp3_10 C5 N1 C2 C3 180.000 10.0 6 -S6S sp3_sp3_57 H10 C3 O3 H19 -60.000 10.0 3 -S6S other_tor_1 N4 C18 C6 C5 90.000 10.0 1 -S6S sp3_sp3_20 N3 C10 C11 C14 60.000 10.0 3 -S6S sp3_sp3_10 C10 C11 C12 C13 60.000 10.0 3 -S6S sp3_sp3_74 H13 C11 C14 C15 60.000 10.0 3 -S6S sp3_sp3_30 C13 C12 C14 H15 180.000 10.0 3 -S6S sp3_sp3_79 C11 C14 C15 C16 60.000 10.0 3 -S6S sp3_sp3_42 O3 C3 C4 H2 180.000 10.0 3 -S6S sp2_sp3_15 C2 N1 C4 H2 -120.000 10.0 6 -S6S const_sp2_sp2_4 N2 C5 C6 C18 180.000 5.0 2 -S6S sp2_sp2_6 C8 C9 N3 C10 0.000 5.0 2 -S6S sp2_sp3_21 C6 C7 C17 F2 30.000 10.0 6 -S6S const_12 C6 C7 C8 H5 180.000 10.0 2 -S6S const_15 C7 C8 C9 N2 0.000 10.0 2 -S6S const_sp2_sp2_8 C5 C6 C7 C17 180.000 5.0 2 -S6S const_19 C8 C9 N2 C5 0.000 10.0 2 -S6S const_17 H5 C8 C9 N2 180.000 10.0 2 -S6S sp3_sp3_1 C11 C12 C13 N3 -60.000 10.0 3 -S6S sp2_sp3_35 O2 C16 C15 C14 -60.000 10.0 6 +S6S sp2_sp3_1 C13 N3 C10 C11 0.000 20.0 6 +S6S sp2_sp2_1 N2 C9 N3 C13 0.000 5.0 2 +S6S sp2_sp3_2 C9 N3 C13 C12 180.000 20.0 6 +S6S sp3_sp3_1 H6 C1 C2 C3 180.000 10.0 3 +S6S sp3_sp3_2 C1 C2 C3 O3 -60.000 10.0 3 +S6S sp2_sp3_3 C4 N1 C2 C1 120.000 20.0 6 +S6S sp3_sp3_3 C4 C3 O3 H19 180.000 10.0 3 +S6S sp2_sp2_2 N2 C5 N1 C4 0.000 5.0 2 +S6S sp3_sp3_4 N3 C10 C11 C12 -60.000 10.0 3 +S6S sp3_sp3_5 C10 C11 C12 C13 60.000 10.0 3 +S6S sp3_sp3_6 C12 C11 C14 H15 -60.000 10.0 3 +S6S sp3_sp3_7 C13 C12 C14 C15 180.000 10.0 3 +S6S sp3_sp3_8 C12 C14 C15 H16 180.000 10.0 3 +S6S sp3_sp3_9 O3 C3 C4 N1 -60.000 10.0 3 +S6S sp2_sp3_4 C2 N1 C4 C3 0.000 20.0 6 +S6S const_0 N1 C5 N2 C9 180.000 0.0 1 +S6S const_1 N3 C9 N2 C5 180.000 0.0 1 +S6S sp2_sp3_5 C6 C7 C17 F3 150.000 20.0 6 +S6S const_2 C18 C6 C7 C17 0.000 0.0 1 +S6S const_3 C17 C7 C8 C9 180.000 0.0 1 +S6S const_4 N1 C5 C6 C18 0.000 0.0 1 +S6S const_5 C7 C8 C9 N2 0.000 0.0 1 +S6S sp3_sp3_10 C11 C12 C13 N3 -60.000 10.0 3 +S6S sp2_sp3_6 O1 C16 C15 H17 -120.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -271,12 +322,12 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -S6S chir_1 C2 N1 C3 C1 positive -S6S chir_2 C3 O3 C2 C4 negative +S6S chir_1 C2 N1 C3 C1 positive +S6S chir_2 C3 O3 C2 C4 negative S6S chir_3 C11 C10 C12 C14 positive S6S chir_4 C12 C13 C11 C14 negative -S6S chir_5 C14 C12 C11 C15 positive -S6S chir_6 C17 F3 F1 F2 both +S6S chir_5 C14 C12 C11 C15 both +S6S chir_6 C17 F3 F1 F2 both loop_ _chem_comp_plane_atom.comp_id @@ -285,27 +336,51 @@ _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd S6S plan-1 C17 0.020 S6S plan-1 C18 0.020 -S6S plan-1 C5 0.020 -S6S plan-1 C6 0.020 -S6S plan-1 C7 0.020 -S6S plan-1 C8 0.020 -S6S plan-1 C9 0.020 -S6S plan-1 H5 0.020 -S6S plan-1 N1 0.020 -S6S plan-1 N2 0.020 -S6S plan-1 N3 0.020 +S6S plan-1 C5 0.020 +S6S plan-1 C6 0.020 +S6S plan-1 C7 0.020 +S6S plan-1 C8 0.020 +S6S plan-1 C9 0.020 +S6S plan-1 H5 0.020 +S6S plan-1 N1 0.020 +S6S plan-1 N2 0.020 +S6S plan-1 N3 0.020 S6S plan-2 C10 0.020 S6S plan-2 C13 0.020 -S6S plan-2 C9 0.020 -S6S plan-2 N3 0.020 +S6S plan-2 C9 0.020 +S6S plan-2 N3 0.020 S6S plan-3 C15 0.020 S6S plan-3 C16 0.020 -S6S plan-3 O1 0.020 -S6S plan-3 O2 0.020 -S6S plan-4 C2 0.020 -S6S plan-4 C4 0.020 -S6S plan-4 C5 0.020 -S6S plan-4 N1 0.020 +S6S plan-3 O1 0.020 +S6S plan-3 O2 0.020 +S6S plan-4 C2 0.020 +S6S plan-4 C4 0.020 +S6S plan-4 C5 0.020 +S6S plan-4 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +S6S ring-1 N3 NO +S6S ring-1 C13 NO +S6S ring-1 C10 NO +S6S ring-1 C11 NO +S6S ring-1 C12 NO +S6S ring-2 C4 NO +S6S ring-2 C2 NO +S6S ring-2 C3 NO +S6S ring-2 N1 NO +S6S ring-3 N2 YES +S6S ring-3 C7 YES +S6S ring-3 C6 YES +S6S ring-3 C9 YES +S6S ring-3 C8 YES +S6S ring-3 C5 YES +S6S ring-4 C11 NO +S6S ring-4 C12 NO +S6S ring-4 C14 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -313,19 +388,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -S6S InChI InChI 1.03 InChI=1S/C18H19F3N4O3/c1-8-14(26)7-25(8)17-10(4-22)13(18(19,20)21)3-15(23-17)24-5-11-9(2-16(27)28)12(11)6-24/h3,8-9,11-12,14,26H,2,5-7H2,1H3,(H,27,28)/t8-,9-,11-,12+,14+/m0/s1 -S6S InChIKey InChI 1.03 BMYWDILFDVCFJX-GMEDAVPMSA-N -S6S SMILES_CANONICAL CACTVS 3.385 C[C@H]1[C@H](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N3C[C@H]4[C@@H](C3)C4CC(O)=O -S6S SMILES CACTVS 3.385 C[CH]1[CH](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N3C[CH]4[CH](C3)C4CC(O)=O -S6S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@H]1[C@@H](CN1c2c(c(cc(n2)N3C[C@@H]4[C@H](C3)C4CC(=O)O)C(F)(F)F)C#N)O -S6S SMILES "OpenEye OEToolkits" 2.0.7 CC1C(CN1c2c(c(cc(n2)N3CC4C(C3)C4CC(=O)O)C(F)(F)F)C#N)O +S6S InChI InChI 1.03 "InChI=1S/C18H19F3N4O3/c1-8-14(26)7-25(8)17-10(4-22)13(18(19,20)21)3-15(23-17)24-5-11-9(2-16(27)28)12(11)6-24/h3,8-9,11-12,14,26H,2,5-7H2,1H3,(H,27,28)/t8-,9-,11-,12+,14+/m0/s1" +S6S InChIKey InChI 1.03 BMYWDILFDVCFJX-GMEDAVPMSA-N +S6S SMILES_CANONICAL CACTVS 3.385 "C[C@H]1[C@H](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N3C[C@H]4[C@@H](C3)C4CC(O)=O" +S6S SMILES CACTVS 3.385 "C[CH]1[CH](O)CN1c2nc(cc(c2C#N)C(F)(F)F)N3C[CH]4[CH](C3)C4CC(O)=O" +S6S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1[C@@H](CN1c2c(c(cc(n2)N3C[C@@H]4[C@H](C3)C4CC(=O)O)C(F)(F)F)C#N)O" +S6S SMILES "OpenEye OEToolkits" 2.0.7 "CC1C(CN1c2c(c(cc(n2)N3CC4C(C3)C4CC(=O)O)C(F)(F)F)C#N)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -S6S acedrg 243 "dictionary generator" -S6S acedrg_database 11 "data source" -S6S rdkit 2017.03.2 "Chemoinformatics tool" -S6S refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +S6S acedrg 326 "dictionary generator" +S6S acedrg_database 12 "data source" +S6S rdkit 2023.03.3 "Chemoinformatics tool" +S6S servalcat 0.4.120 'optimization tool' diff --git a/s/S6W.cif b/s/S6W.cif index d15e7cce0..68d6f66db 100644 --- a/s/S6W.cif +++ b/s/S6W.cif @@ -13,84 +13,120 @@ data_comp_S6W loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -S6W C10 C CT 0 7.218 78.211 0.429 -S6W N N NR5 0 8.170 74.435 -1.801 -S6W C C CR16 0 8.791 73.944 -5.438 -S6W O O O 0 9.439 77.192 1.403 -S6W C1 C CR6 0 9.509 72.761 -5.418 -S6W C11 C CT 0 9.994 72.166 -6.708 -S6W C2 C CR16 0 9.800 72.127 -4.223 -S6W C3 C CR6 0 9.353 72.684 -3.038 -S6W C4 C CR6 0 8.626 73.869 -3.029 -S6W C5 C CR6 0 8.352 74.487 -4.244 -S6W C6 C CR5 0 8.649 75.500 -1.107 -S6W C7 C CR5 0 7.849 75.630 0.016 -S6W C8 C CR5 0 6.906 74.604 -0.063 -S6W C9 C CSP 0 5.850 74.289 0.843 -S6W F F F 0 6.012 77.870 -0.011 -S6W F1 F F 0 7.948 78.586 -0.614 -S6W F2 F F 0 7.082 79.258 1.235 -S6W F3 F F 0 11.208 72.592 -7.042 -S6W F4 F F 0 10.073 70.838 -6.680 -S6W F5 F F 0 9.213 72.449 -7.748 -S6W N1 N NRD5 0 7.099 73.879 -1.164 -S6W N2 N NSP 0 5.024 74.031 1.599 -S6W N3 N NH2 0 9.712 76.255 -1.500 -S6W S S S3 0 7.992 76.845 1.290 -S6W CL CL CL 0 7.451 75.959 -4.280 -S6W CL1 CL CL 0 9.715 71.884 -1.552 -S6W H1 H H 0 8.598 74.375 -6.248 -S6W H3 H H 0 10.290 71.328 -4.210 -S6W H6 H H 0 10.245 76.601 -0.901 -S6W H7 H H 0 9.857 76.398 -2.350 +S6W C10 C1 C CT 0 4.521 1.096 -0.621 +S6W N N1 N NH0 0 0.386 -0.236 0.691 +S6W C C2 C CR16 0 -2.978 -1.136 -0.634 +S6W O O1 O O 0 4.290 -1.501 -0.971 +S6W C1 C3 C CR6 0 -3.699 -0.013 -0.299 +S6W C11 C4 C CT 0 -5.159 0.058 -0.650 +S6W C2 C5 C CR16 0 -3.103 1.029 0.374 +S6W C3 C6 C CR6 0 -1.763 0.950 0.695 +S6W C4 C7 C CR6 0 -1.016 -0.183 0.398 +S6W C5 C8 C CR6 0 -1.633 -1.192 -0.328 +S6W C6 C9 C CR5 0 1.460 -0.440 -0.141 +S6W C7 C10 C CR5 0 2.612 -0.305 0.654 +S6W C8 C11 C CR5 0 2.155 0.024 1.916 +S6W C9 C12 C CSP 0 2.916 0.277 3.095 +S6W F F1 F F 0 3.725 1.214 -1.671 +S6W F1 F2 F F 0 5.777 1.223 -1.014 +S6W F2 F3 F F 0 4.240 2.054 0.246 +S6W F3 F4 F F 0 -5.637 1.287 -0.776 +S6W F4 F5 F F 0 -5.462 -0.508 -1.808 +S6W F5 F6 F F 0 -5.928 -0.533 0.247 +S6W N1 N2 N N20 0 0.821 0.110 1.933 +S6W N2 N3 N NSP 0 3.525 0.480 4.038 +S6W N3 N4 N NH2 0 1.413 -0.759 -1.454 +S6W S S1 S S3 0 4.289 -0.509 0.144 +S6W CL CL1 CL CL 0 -0.769 -2.625 -0.747 +S6W CL1 CL2 CL CL 0 -1.053 2.285 1.524 +S6W H1 H1 H H 0 -3.385 -1.843 -1.084 +S6W H3 H3 H H 0 -3.593 1.787 0.605 +S6W H6 H6 H H 0 2.151 -0.891 -1.902 +S6W H7 H7 H H 0 0.652 -0.820 -1.874 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +S6W C10 C(SC[5a]O)(F)3 +S6W N N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){2|Cl<1>,1|C<2>,1|S<3>,2|C<3>} +S6W C C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<3>} +S6W O O(SC[5a]C) +S6W C1 C[6a](C[6a]C[6a]H)2(CF3){2|Cl<1>,1|C<3>} +S6W C11 C(C[6a]C[6a]2)(F)3 +S6W C2 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<3>} +S6W C3 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(Cl){1|Cl<1>,1|C<4>,1|N<2>,2|C<3>} +S6W C4 C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]Cl)2{1|N<3>,2|H<1>,3|C<3>} +S6W C5 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(Cl){1|Cl<1>,1|C<4>,1|N<2>,2|C<3>} +S6W C6 C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)(NHH){1|C<2>,2|C<3>} +S6W C7 C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(SCO){1|C<3>} +S6W C8 C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CN){1|C<3>,1|N<3>} +S6W C9 C(C[5a]C[5a]N[5a])(N) +S6W F F(CFFS) +S6W F1 F(CFFS) +S6W F2 F(CFFS) +S6W F3 F(CC[6a]FF) +S6W F4 F(CC[6a]FF) +S6W F5 F(CC[6a]FF) +S6W N1 N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|N<3>,1|S<3>,2|C<3>} +S6W N2 N(CC[5a]) +S6W N3 N(C[5a]C[5a]N[5a])(H)2 +S6W S S(C[5a]C[5a]2)(CF3)(O) +S6W CL Cl(C[6a]C[6a]2) +S6W CL1 Cl(C[6a]C[6a]2) +S6W H1 H(C[6a]C[6a]2) +S6W H3 H(C[6a]C[6a]2) +S6W H6 H(NC[5a]H) +S6W H7 H(NC[5a]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -S6W C11 F5 SINGLE n 1.329 0.0183 1.329 0.0183 -S6W C11 F3 SINGLE n 1.329 0.0183 1.329 0.0183 -S6W C11 F4 SINGLE n 1.329 0.0183 1.329 0.0183 -S6W C1 C11 SINGLE n 1.496 0.0100 1.496 0.0100 -S6W C C1 DOUBLE y 1.377 0.0100 1.377 0.0100 -S6W C C5 SINGLE y 1.380 0.0100 1.380 0.0100 -S6W C1 C2 SINGLE y 1.377 0.0100 1.377 0.0100 -S6W C5 CL SINGLE n 1.725 0.0100 1.725 0.0100 -S6W C4 C5 DOUBLE y 1.385 0.0100 1.385 0.0100 -S6W C2 C3 DOUBLE y 1.380 0.0100 1.380 0.0100 -S6W C3 C4 SINGLE y 1.385 0.0100 1.385 0.0100 -S6W N C4 SINGLE n 1.426 0.0100 1.426 0.0100 -S6W C3 CL1 SINGLE n 1.725 0.0100 1.725 0.0100 -S6W N N1 SINGLE y 1.361 0.0100 1.361 0.0100 -S6W N C6 SINGLE y 1.358 0.0130 1.358 0.0130 -S6W C6 N3 SINGLE n 1.360 0.0200 1.360 0.0200 -S6W C8 N1 DOUBLE y 1.330 0.0100 1.330 0.0100 -S6W C6 C7 DOUBLE y 1.391 0.0131 1.391 0.0131 -S6W C7 C8 SINGLE y 1.401 0.0200 1.401 0.0200 -S6W C8 C9 SINGLE n 1.426 0.0100 1.426 0.0100 -S6W C7 S SINGLE n 1.766 0.0100 1.766 0.0100 -S6W C10 F1 SINGLE n 1.328 0.0174 1.328 0.0174 -S6W C10 F SINGLE n 1.328 0.0174 1.328 0.0174 -S6W C9 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -S6W C10 S SINGLE n 1.791 0.0120 1.791 0.0120 -S6W C10 F2 SINGLE n 1.328 0.0174 1.328 0.0174 -S6W O S DOUBLE n 1.492 0.0100 1.492 0.0100 -S6W C H1 SINGLE n 1.082 0.0130 0.937 0.0118 -S6W C2 H3 SINGLE n 1.082 0.0130 0.937 0.0118 -S6W N3 H6 SINGLE n 1.016 0.0100 0.874 0.0200 -S6W N3 H7 SINGLE n 1.016 0.0100 0.874 0.0200 +S6W C11 F5 SINGLE n 1.323 0.0200 1.323 0.0200 +S6W C11 F3 SINGLE n 1.323 0.0200 1.323 0.0200 +S6W C11 F4 SINGLE n 1.323 0.0200 1.323 0.0200 +S6W C1 C11 SINGLE n 1.497 0.0100 1.497 0.0100 +S6W C C1 DOUBLE y 1.376 0.0100 1.376 0.0100 +S6W C C5 SINGLE y 1.380 0.0100 1.380 0.0100 +S6W C1 C2 SINGLE y 1.376 0.0100 1.376 0.0100 +S6W C5 CL SINGLE n 1.724 0.0100 1.724 0.0100 +S6W C4 C5 DOUBLE y 1.383 0.0100 1.383 0.0100 +S6W C2 C3 DOUBLE y 1.380 0.0100 1.380 0.0100 +S6W C3 C4 SINGLE y 1.383 0.0100 1.383 0.0100 +S6W N C4 SINGLE n 1.425 0.0100 1.425 0.0100 +S6W C3 CL1 SINGLE n 1.724 0.0100 1.724 0.0100 +S6W N N1 SINGLE y 1.355 0.0100 1.355 0.0100 +S6W N C6 SINGLE y 1.369 0.0100 1.369 0.0100 +S6W C6 N3 SINGLE n 1.346 0.0200 1.346 0.0200 +S6W C8 N1 DOUBLE y 1.333 0.0132 1.333 0.0132 +S6W C6 C7 DOUBLE y 1.423 0.0200 1.423 0.0200 +S6W C7 C8 SINGLE y 1.393 0.0200 1.393 0.0200 +S6W C8 C9 SINGLE n 1.426 0.0137 1.426 0.0137 +S6W C7 S SINGLE n 1.764 0.0100 1.764 0.0100 +S6W C10 F1 SINGLE n 1.322 0.0100 1.322 0.0100 +S6W C10 F SINGLE n 1.322 0.0100 1.322 0.0100 +S6W C9 N2 TRIPLE n 1.141 0.0100 1.141 0.0100 +S6W C10 S SINGLE n 1.793 0.0121 1.793 0.0121 +S6W C10 F2 SINGLE n 1.322 0.0100 1.322 0.0100 +S6W O S DOUBLE n 1.492 0.0100 1.492 0.0100 +S6W C H1 SINGLE n 1.085 0.0150 0.932 0.0100 +S6W C2 H3 SINGLE n 1.085 0.0150 0.932 0.0100 +S6W N3 H6 SINGLE n 1.013 0.0120 0.874 0.0200 +S6W N3 H7 SINGLE n 1.013 0.0120 0.874 0.0200 loop_ _chem_comp_angle.comp_id @@ -99,56 +135,56 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -S6W F1 C10 F 106.372 1.50 -S6W F1 C10 S 107.695 1.95 -S6W F1 C10 F2 106.372 1.50 -S6W F C10 S 107.695 1.95 -S6W F C10 F2 106.372 1.50 -S6W S C10 F2 107.695 1.95 -S6W C4 N N1 119.708 1.50 -S6W C4 N C6 129.628 1.50 -S6W N1 N C6 110.664 1.50 -S6W C1 C C5 118.896 1.50 -S6W C1 C H1 120.571 1.50 -S6W C5 C H1 120.525 1.50 -S6W C11 C1 C 119.218 1.50 -S6W C11 C1 C2 119.210 1.50 -S6W C C1 C2 121.565 1.50 -S6W F5 C11 F3 105.974 1.50 -S6W F5 C11 F4 105.974 1.50 -S6W F5 C11 C1 112.813 1.50 -S6W F3 C11 F4 105.974 1.50 -S6W F3 C11 C1 112.813 1.50 -S6W F4 C11 C1 112.813 1.50 -S6W C1 C2 C3 118.896 1.50 -S6W C1 C2 H3 120.571 1.50 -S6W C3 C2 H3 120.525 1.50 -S6W C2 C3 C4 120.977 1.50 -S6W C2 C3 CL1 119.409 1.50 -S6W C4 C3 CL1 119.607 1.50 -S6W C5 C4 C3 118.721 1.50 -S6W C5 C4 N 120.640 1.50 -S6W C3 C4 N 120.640 1.50 -S6W C C5 CL 119.416 1.50 -S6W C C5 C4 120.970 1.50 -S6W CL C5 C4 119.607 1.50 -S6W N C6 N3 123.727 1.65 -S6W N C6 C7 107.332 1.50 -S6W N3 C6 C7 128.941 2.47 -S6W C6 C7 C8 107.845 2.27 -S6W C6 C7 S 126.077 3.00 -S6W C8 C7 S 126.077 3.00 -S6W N1 C8 C7 109.818 1.50 -S6W N1 C8 C9 120.963 1.50 -S6W C7 C8 C9 129.220 2.48 -S6W C8 C9 N2 178.257 1.50 -S6W N N1 C8 104.341 1.50 -S6W C6 N3 H6 119.955 1.50 -S6W C6 N3 H7 119.955 1.50 -S6W H6 N3 H7 120.090 1.50 -S6W C7 S C10 98.121 1.50 -S6W C7 S O 107.035 1.50 -S6W C10 S O 106.164 1.50 +S6W F1 C10 F 109.154 1.50 +S6W F1 C10 S 109.769 3.00 +S6W F1 C10 F2 109.154 1.50 +S6W F C10 S 109.769 3.00 +S6W F C10 F2 109.154 1.50 +S6W S C10 F2 109.769 3.00 +S6W C4 N N1 119.874 1.50 +S6W C4 N C6 129.456 1.59 +S6W N1 N C6 110.669 1.50 +S6W C1 C C5 118.923 1.50 +S6W C1 C H1 120.581 1.50 +S6W C5 C H1 120.487 1.50 +S6W C11 C1 C 119.256 1.50 +S6W C11 C1 C2 119.248 1.50 +S6W C C1 C2 121.488 1.50 +S6W F5 C11 F3 105.767 3.00 +S6W F5 C11 F4 105.767 3.00 +S6W F5 C11 C1 112.985 1.80 +S6W F3 C11 F4 105.767 3.00 +S6W F3 C11 C1 112.985 1.80 +S6W F4 C11 C1 112.985 1.80 +S6W C1 C2 C3 118.923 1.50 +S6W C1 C2 H3 120.581 1.50 +S6W C3 C2 H3 120.487 1.50 +S6W C2 C3 C4 120.923 1.50 +S6W C2 C3 CL1 119.453 1.50 +S6W C4 C3 CL1 119.625 1.50 +S6W C5 C4 C3 118.838 1.50 +S6W C5 C4 N 120.581 1.50 +S6W C3 C4 N 120.581 1.50 +S6W C C5 CL 119.453 1.50 +S6W C C5 C4 120.923 1.50 +S6W CL C5 C4 119.625 1.50 +S6W N C6 N3 124.515 1.66 +S6W N C6 C7 107.061 1.50 +S6W N3 C6 C7 128.424 3.00 +S6W C6 C7 C8 108.503 3.00 +S6W C6 C7 S 125.748 3.00 +S6W C8 C7 S 125.748 3.00 +S6W N1 C8 C7 109.576 2.98 +S6W N1 C8 C9 121.123 1.50 +S6W C7 C8 C9 129.301 2.26 +S6W C8 C9 N2 180.000 3.00 +S6W N N1 C8 104.191 1.50 +S6W C6 N3 H6 120.461 1.58 +S6W C6 N3 H7 120.461 1.58 +S6W H6 N3 H7 119.079 3.00 +S6W C7 S C10 98.090 1.50 +S6W C7 S O 107.072 1.50 +S6W C10 S O 106.037 1.50 loop_ _chem_comp_tor.comp_id @@ -160,23 +196,22 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -S6W sp3_sp3_2 F1 C10 S O -60.000 10.0 3 -S6W const_32 N3 C6 C7 S 0.000 10.0 2 -S6W sp2_sp2_5 N C6 N3 H6 180.000 5.0 2 -S6W const_28 S C7 C8 C9 0.000 10.0 2 -S6W sp2_sp3_7 C6 C7 S C10 150.000 10.0 6 -S6W other_tor_1 N2 C9 C8 N1 90.000 10.0 1 -S6W const_24 C9 C8 N1 N 180.000 10.0 2 -S6W const_40 N3 C6 N C4 0.000 10.0 2 -S6W const_22 C4 N N1 C8 180.000 10.0 2 -S6W sp2_sp2_2 C5 C4 N N1 0.000 5.0 2 -S6W const_sp2_sp2_2 C5 C C1 C11 180.000 5.0 2 -S6W const_34 C1 C C5 CL 180.000 10.0 2 -S6W sp2_sp3_1 C C1 C11 F5 150.000 10.0 6 -S6W const_sp2_sp2_7 C11 C1 C2 C3 180.000 5.0 2 -S6W const_10 C1 C2 C3 CL1 180.000 10.0 2 -S6W const_15 CL1 C3 C4 C5 180.000 10.0 2 -S6W const_18 C3 C4 C5 CL 180.000 10.0 2 +S6W sp3_sp3_1 F1 C10 S O 180.000 10.0 3 +S6W const_0 N3 C6 C7 S 0.000 0.0 1 +S6W sp2_sp2_1 N C6 N3 H6 180.000 5.0 2 +S6W const_1 S C7 C8 C9 0.000 0.0 1 +S6W sp2_sp3_1 C6 C7 S C10 150.000 20.0 6 +S6W const_2 C9 C8 N1 N 180.000 0.0 1 +S6W const_3 N3 C6 N C4 0.000 0.0 1 +S6W const_4 C4 N N1 C8 180.000 0.0 1 +S6W sp2_sp2_2 C5 C4 N N1 0.000 5.0 2 +S6W const_5 C5 C C1 C11 180.000 0.0 1 +S6W const_6 C1 C C5 CL 180.000 0.0 1 +S6W sp2_sp3_2 C C1 C11 F5 150.000 20.0 6 +S6W const_7 C11 C1 C2 C3 180.000 0.0 1 +S6W const_8 C1 C2 C3 CL1 180.000 0.0 1 +S6W const_9 CL1 C3 C4 C5 180.000 0.0 1 +S6W const_10 C3 C4 C5 CL 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -186,38 +221,57 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -S6W chir_1 S O C10 C7 negative +S6W chir_1 S O C10 C7 negative +S6W chir_2 C10 S F1 F both +S6W chir_3 C11 F5 F3 F4 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -S6W plan-1 C4 0.020 -S6W plan-1 C6 0.020 -S6W plan-1 C7 0.020 -S6W plan-1 C8 0.020 -S6W plan-1 C9 0.020 -S6W plan-1 N 0.020 -S6W plan-1 N1 0.020 -S6W plan-1 N3 0.020 -S6W plan-1 S 0.020 -S6W plan-2 C 0.020 -S6W plan-2 C1 0.020 +S6W plan-1 C4 0.020 +S6W plan-1 C6 0.020 +S6W plan-1 C7 0.020 +S6W plan-1 C8 0.020 +S6W plan-1 C9 0.020 +S6W plan-1 N 0.020 +S6W plan-1 N1 0.020 +S6W plan-1 N3 0.020 +S6W plan-1 S 0.020 +S6W plan-2 C 0.020 +S6W plan-2 C1 0.020 S6W plan-2 C11 0.020 -S6W plan-2 C2 0.020 -S6W plan-2 C3 0.020 -S6W plan-2 C4 0.020 -S6W plan-2 C5 0.020 -S6W plan-2 CL 0.020 +S6W plan-2 C2 0.020 +S6W plan-2 C3 0.020 +S6W plan-2 C4 0.020 +S6W plan-2 C5 0.020 +S6W plan-2 CL 0.020 S6W plan-2 CL1 0.020 -S6W plan-2 H1 0.020 -S6W plan-2 H3 0.020 -S6W plan-2 N 0.020 -S6W plan-3 C6 0.020 -S6W plan-3 H6 0.020 -S6W plan-3 H7 0.020 -S6W plan-3 N3 0.020 +S6W plan-2 H1 0.020 +S6W plan-2 H3 0.020 +S6W plan-2 N 0.020 +S6W plan-3 C6 0.020 +S6W plan-3 H6 0.020 +S6W plan-3 H7 0.020 +S6W plan-3 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +S6W ring-1 N YES +S6W ring-1 C6 YES +S6W ring-1 C7 YES +S6W ring-1 C8 YES +S6W ring-1 N1 YES +S6W ring-2 C YES +S6W ring-2 C1 YES +S6W ring-2 C2 YES +S6W ring-2 C3 YES +S6W ring-2 C4 YES +S6W ring-2 C5 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -225,19 +279,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -S6W InChI InChI 1.03 InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2/t26-/m1/s1 -S6W InChIKey InChI 1.03 ZOCSXAVNDGMNBV-AREMUKBSSA-N -S6W SMILES_CANONICAL CACTVS 3.385 Nc1n(nc(C#N)c1[S@@](=O)C(F)(F)F)c2c(Cl)cc(cc2Cl)C(F)(F)F -S6W SMILES CACTVS 3.385 Nc1n(nc(C#N)c1[S](=O)C(F)(F)F)c2c(Cl)cc(cc2Cl)C(F)(F)F -S6W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1c(cc(c(c1Cl)n2c(c(c(n2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F -S6W SMILES "OpenEye OEToolkits" 2.0.7 c1c(cc(c(c1Cl)n2c(c(c(n2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F +S6W InChI InChI 1.03 "InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2/t26-/m1/s1" +S6W InChIKey InChI 1.03 ZOCSXAVNDGMNBV-AREMUKBSSA-N +S6W SMILES_CANONICAL CACTVS 3.385 "Nc1n(nc(C#N)c1[S@@](=O)C(F)(F)F)c2c(Cl)cc(cc2Cl)C(F)(F)F" +S6W SMILES CACTVS 3.385 "Nc1n(nc(C#N)c1[S](=O)C(F)(F)F)c2c(Cl)cc(cc2Cl)C(F)(F)F" +S6W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cc(c(c1Cl)n2c(c(c(n2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F" +S6W SMILES "OpenEye OEToolkits" 2.0.7 "c1c(cc(c(c1Cl)n2c(c(c(n2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -S6W acedrg 243 "dictionary generator" -S6W acedrg_database 11 "data source" -S6W rdkit 2017.03.2 "Chemoinformatics tool" -S6W refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +S6W acedrg 326 "dictionary generator" +S6W acedrg_database 12 "data source" +S6W rdkit 2023.03.3 "Chemoinformatics tool" +S6W servalcat 0.4.120 'optimization tool' diff --git a/s/S8B.cif b/s/S8B.cif index 9e10e372b..f54b13a94 100644 --- a/s/S8B.cif +++ b/s/S8B.cif @@ -7,100 +7,141 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -S8B S8B ~{N}-propan-2-yl-5-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide NON-POLYMER 35 20 . +S8B S8B "~{N}-propan-2-yl-5-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide" NON-POLYMER 35 20 . data_comp_S8B loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -S8B N1 N NH1 0 6.955 -0.166 28.526 -S8B N3 N NRD6 0 6.555 4.175 17.500 -S8B C4 C C 0 5.851 0.216 27.872 -S8B C5 C CR6 0 6.043 0.705 26.451 -S8B C6 C CR16 0 5.259 0.753 24.284 -S8B C7 C CR6 0 6.308 1.584 23.856 -S8B C8 C CR16 0 7.239 1.971 24.815 -S8B C10 C CSP 0 6.392 2.011 22.489 -S8B C13 C CR16 0 7.592 3.737 19.630 -S8B C15 C CR16 0 5.484 3.487 17.930 -S8B C1 C CH3 0 6.683 0.674 30.808 -S8B C11 C CSP 0 6.435 2.440 21.373 -S8B C12 C CR6 0 6.475 3.025 20.063 -S8B C14 C CR16 0 7.585 4.288 18.354 -S8B C16 C CR16 0 5.398 2.902 19.187 -S8B C2 C CH1 0 6.963 -0.540 29.944 -S8B C3 C CH3 0 8.284 -1.188 30.308 -S8B C9 C CR16 0 7.106 1.537 26.127 -S8B N2 N NRD6 0 5.124 0.323 25.551 -S8B O1 O O 0 4.726 0.210 28.374 -S8B H8 H H 0 7.708 -0.218 28.086 -S8B H9 H H 0 4.616 0.480 23.648 -S8B H10 H H 0 7.960 2.530 24.577 -S8B H12 H H 0 8.341 3.844 20.192 -S8B H14 H H 0 4.753 3.399 17.346 -S8B H1 H H 0 5.734 0.886 30.773 -S8B H2 H H 0 7.197 1.432 30.479 -S8B H3 H H 0 6.938 0.485 31.728 -S8B H13 H H 0 8.343 4.765 18.071 -S8B H15 H H 0 4.623 2.429 19.442 -S8B H4 H H 0 6.242 -1.201 30.093 -S8B H5 H H 0 8.270 -1.450 31.245 -S8B H6 H H 0 9.007 -0.555 30.159 -S8B H7 H H 0 8.423 -1.975 29.753 -S8B H11 H H 0 7.734 1.792 26.777 +S8B N1 N1 N NH1 0 -3.724 -0.284 0.179 +S8B N3 N2 N N20 0 7.987 0.163 0.637 +S8B C4 C1 C C 0 -3.020 0.102 -0.908 +S8B C5 C2 C CR6 0 -1.517 0.126 -0.732 +S8B C6 C3 C CR16 0 0.288 -0.247 0.619 +S8B C7 C4 C CR6 0 1.194 0.157 -0.362 +S8B C8 C5 C CR16 0 0.665 0.559 -1.581 +S8B C10 C6 C CSP 0 2.605 0.149 -0.109 +S8B C13 C7 C CR16 0 5.785 -0.330 1.436 +S8B C15 C8 C CR16 0 7.431 0.624 -0.483 +S8B C1 C9 C CH3 0 -5.558 -1.677 1.045 +S8B C11 C10 C CSP 0 3.787 0.148 0.074 +S8B C12 C11 C CR6 0 5.212 0.152 0.267 +S8B C14 C12 C CR16 0 7.161 -0.303 1.572 +S8B C16 C13 C CR16 0 6.068 0.640 -0.712 +S8B C2 C14 C CH1 0 -5.183 -0.433 0.242 +S8B C3 C15 C CH3 0 -5.803 0.842 0.799 +S8B C9 C16 C CR16 0 -0.698 0.546 -1.770 +S8B N2 N3 N N20 0 -1.032 -0.265 0.455 +S8B O1 O1 O O 0 -3.538 0.421 -1.985 +S8B H8 H8 H H 0 -3.277 -0.441 0.931 +S8B H9 H9 H H 0 0.632 -0.524 1.453 +S8B H10 H10 H H 0 1.237 0.841 -2.277 +S8B H12 H12 H H 0 5.246 -0.671 2.129 +S8B H14 H14 H H 0 8.002 0.958 -1.156 +S8B H1 H1 H H 0 -5.157 -2.460 0.632 +S8B H2 H2 H H 0 -6.525 -1.782 1.059 +S8B H3 H3 H H 0 -5.228 -1.591 1.957 +S8B H13 H13 H H 0 7.538 -0.634 2.371 +S8B H15 H15 H H 0 5.726 0.977 -1.522 +S8B H4 H4 H H 0 -5.522 -0.558 -0.679 +S8B H5 H5 H H 0 -6.772 0.757 0.819 +S8B H6 H6 H H 0 -5.558 1.593 0.233 +S8B H7 H7 H H 0 -5.474 1.000 1.701 +S8B H11 H11 H H 0 -1.060 0.816 -2.586 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +S8B N1 N(CC[6a]O)(CCCH)(H) +S8B N3 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +S8B C4 C(C[6a]C[6a]N[6a])(NCH)(O) +S8B C5 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNO){1|C<3>,2|H<1>} +S8B C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +S8B C7 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CC){1|C<3>,1|H<1>} +S8B C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +S8B C10 C(C[6a]C[6a]2)(CC[6a]) +S8B C13 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +S8B C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<2>,1|C<3>,1|H<1>} +S8B C1 C(CCHN)(H)3 +S8B C11 C(C[6a]C[6a]2)(CC[6a]) +S8B C12 C[6a](C[6a]C[6a]H)2(CC){1|N<2>,2|H<1>} +S8B C14 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<2>,1|C<3>,1|H<1>} +S8B C16 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +S8B C2 C(CH3)2(NCH)(H) +S8B C3 C(CCHN)(H)3 +S8B C9 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<2>,1|C<3>} +S8B N2 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +S8B O1 O(CC[6a]N) +S8B H8 H(NCC) +S8B H9 H(C[6a]C[6a]N[6a]) +S8B H10 H(C[6a]C[6a]2) +S8B H12 H(C[6a]C[6a]2) +S8B H14 H(C[6a]C[6a]N[6a]) +S8B H1 H(CCHH) +S8B H2 H(CCHH) +S8B H3 H(CCHH) +S8B H13 H(C[6a]C[6a]N[6a]) +S8B H15 H(C[6a]C[6a]2) +S8B H4 H(CCCN) +S8B H5 H(CCHH) +S8B H6 H(CCHH) +S8B H7 H(CCHH) +S8B H11 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -S8B N3 C15 DOUBLE y 1.335 0.0153 1.335 0.0153 -S8B N3 C14 SINGLE y 1.335 0.0153 1.335 0.0153 -S8B C15 C16 SINGLE y 1.386 0.0100 1.386 0.0100 -S8B C13 C14 DOUBLE y 1.386 0.0100 1.386 0.0100 -S8B C12 C16 DOUBLE y 1.390 0.0100 1.390 0.0100 -S8B C13 C12 SINGLE y 1.390 0.0100 1.390 0.0100 -S8B C11 C12 SINGLE n 1.435 0.0100 1.435 0.0100 -S8B C10 C11 TRIPLE n 1.196 0.0181 1.196 0.0181 -S8B C7 C10 SINGLE n 1.435 0.0100 1.435 0.0100 -S8B C6 C7 DOUBLE y 1.401 0.0100 1.401 0.0100 -S8B C7 C8 SINGLE y 1.388 0.0100 1.388 0.0100 -S8B C6 N2 SINGLE y 1.338 0.0130 1.338 0.0130 -S8B C8 C9 DOUBLE y 1.383 0.0120 1.383 0.0120 -S8B C5 N2 DOUBLE y 1.338 0.0100 1.338 0.0100 -S8B C5 C9 SINGLE y 1.385 0.0100 1.385 0.0100 -S8B C4 C5 SINGLE n 1.508 0.0133 1.508 0.0133 -S8B C4 O1 DOUBLE n 1.230 0.0114 1.230 0.0114 -S8B N1 C4 SINGLE n 1.332 0.0109 1.332 0.0109 -S8B N1 C2 SINGLE n 1.463 0.0100 1.463 0.0100 -S8B C2 C3 SINGLE n 1.514 0.0108 1.514 0.0108 -S8B C1 C2 SINGLE n 1.514 0.0108 1.514 0.0108 -S8B N1 H8 SINGLE n 1.016 0.0100 0.873 0.0200 -S8B C6 H9 SINGLE n 1.082 0.0130 0.945 0.0109 -S8B C8 H10 SINGLE n 1.082 0.0130 0.943 0.0178 -S8B C13 H12 SINGLE n 1.082 0.0130 0.943 0.0166 -S8B C15 H14 SINGLE n 1.082 0.0130 0.940 0.0100 -S8B C1 H1 SINGLE n 1.089 0.0100 0.973 0.0146 -S8B C1 H2 SINGLE n 1.089 0.0100 0.973 0.0146 -S8B C1 H3 SINGLE n 1.089 0.0100 0.973 0.0146 -S8B C14 H13 SINGLE n 1.082 0.0130 0.940 0.0100 -S8B C16 H15 SINGLE n 1.082 0.0130 0.943 0.0166 -S8B C2 H4 SINGLE n 1.089 0.0100 0.989 0.0106 -S8B C3 H5 SINGLE n 1.089 0.0100 0.973 0.0146 -S8B C3 H6 SINGLE n 1.089 0.0100 0.973 0.0146 -S8B C3 H7 SINGLE n 1.089 0.0100 0.973 0.0146 -S8B C9 H11 SINGLE n 1.082 0.0130 0.939 0.0148 +S8B N3 C15 DOUBLE y 1.332 0.0167 1.332 0.0167 +S8B N3 C14 SINGLE y 1.332 0.0167 1.332 0.0167 +S8B C15 C16 SINGLE y 1.382 0.0100 1.382 0.0100 +S8B C13 C14 DOUBLE y 1.382 0.0100 1.382 0.0100 +S8B C12 C16 DOUBLE y 1.389 0.0156 1.389 0.0156 +S8B C13 C12 SINGLE y 1.389 0.0156 1.389 0.0156 +S8B C11 C12 SINGLE n 1.438 0.0123 1.438 0.0123 +S8B C10 C11 TRIPLE n 1.196 0.0158 1.196 0.0158 +S8B C7 C10 SINGLE n 1.433 0.0100 1.433 0.0100 +S8B C6 C7 DOUBLE y 1.395 0.0126 1.395 0.0126 +S8B C7 C8 SINGLE y 1.389 0.0100 1.389 0.0100 +S8B C6 N2 SINGLE y 1.330 0.0100 1.330 0.0100 +S8B C8 C9 DOUBLE y 1.377 0.0100 1.377 0.0100 +S8B C5 N2 DOUBLE y 1.338 0.0100 1.338 0.0100 +S8B C5 C9 SINGLE y 1.385 0.0100 1.385 0.0100 +S8B C4 C5 SINGLE n 1.506 0.0100 1.506 0.0100 +S8B C4 O1 DOUBLE n 1.230 0.0143 1.230 0.0143 +S8B N1 C4 SINGLE n 1.338 0.0132 1.338 0.0132 +S8B N1 C2 SINGLE n 1.462 0.0100 1.462 0.0100 +S8B C2 C3 SINGLE n 1.511 0.0198 1.511 0.0198 +S8B C1 C2 SINGLE n 1.511 0.0198 1.511 0.0198 +S8B N1 H8 SINGLE n 1.013 0.0120 0.884 0.0200 +S8B C6 H9 SINGLE n 1.085 0.0150 0.944 0.0108 +S8B C8 H10 SINGLE n 1.085 0.0150 0.943 0.0163 +S8B C13 H12 SINGLE n 1.085 0.0150 0.942 0.0173 +S8B C15 H14 SINGLE n 1.085 0.0150 0.944 0.0170 +S8B C1 H1 SINGLE n 1.092 0.0100 0.972 0.0148 +S8B C1 H2 SINGLE n 1.092 0.0100 0.972 0.0148 +S8B C1 H3 SINGLE n 1.092 0.0100 0.972 0.0148 +S8B C14 H13 SINGLE n 1.085 0.0150 0.944 0.0170 +S8B C16 H15 SINGLE n 1.085 0.0150 0.942 0.0173 +S8B C2 H4 SINGLE n 1.092 0.0100 0.989 0.0174 +S8B C3 H5 SINGLE n 1.092 0.0100 0.972 0.0148 +S8B C3 H6 SINGLE n 1.092 0.0100 0.972 0.0148 +S8B C3 H7 SINGLE n 1.092 0.0100 0.972 0.0148 +S8B C9 H11 SINGLE n 1.085 0.0150 0.933 0.0200 loop_ _chem_comp_angle.comp_id @@ -109,64 +150,64 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -S8B C4 N1 C2 122.920 1.50 -S8B C4 N1 H8 118.515 1.50 -S8B C2 N1 H8 118.566 1.99 -S8B C15 N3 C14 116.654 1.50 -S8B C5 C4 O1 121.087 1.50 -S8B C5 C4 N1 115.121 1.52 -S8B O1 C4 N1 123.793 1.50 -S8B N2 C5 C9 123.342 1.50 -S8B N2 C5 C4 116.920 1.50 -S8B C9 C5 C4 119.737 1.50 -S8B C7 C6 N2 123.158 1.50 -S8B C7 C6 H9 118.445 1.50 -S8B N2 C6 H9 118.397 1.50 -S8B C10 C7 C6 120.688 1.50 -S8B C10 C7 C8 122.428 1.50 -S8B C6 C7 C8 116.884 1.50 -S8B C7 C8 C9 119.902 1.50 -S8B C7 C8 H10 120.214 1.50 -S8B C9 C8 H10 119.884 1.50 -S8B C11 C10 C7 176.639 1.60 -S8B C14 C13 C12 118.993 1.50 -S8B C14 C13 H12 120.384 1.50 -S8B C12 C13 H12 120.623 1.50 -S8B N3 C15 C16 123.735 1.50 -S8B N3 C15 H14 117.948 1.50 -S8B C16 C15 H14 118.317 1.50 -S8B C2 C1 H1 109.432 1.50 -S8B C2 C1 H2 109.432 1.50 -S8B C2 C1 H3 109.432 1.50 -S8B H1 C1 H2 109.386 1.50 -S8B H1 C1 H3 109.386 1.50 -S8B H2 C1 H3 109.386 1.50 -S8B C12 C11 C10 177.489 1.61 -S8B C16 C12 C13 117.891 1.50 -S8B C16 C12 C11 121.055 1.50 -S8B C13 C12 C11 121.055 1.50 -S8B N3 C14 C13 123.735 1.50 -S8B N3 C14 H13 117.948 1.50 -S8B C13 C14 H13 118.317 1.50 -S8B C15 C16 C12 118.993 1.50 -S8B C15 C16 H15 120.384 1.50 -S8B C12 C16 H15 120.623 1.50 -S8B N1 C2 C3 109.900 1.50 -S8B N1 C2 C1 109.900 1.50 -S8B N1 C2 H4 108.116 1.50 -S8B C3 C2 C1 111.835 1.50 -S8B C3 C2 H4 108.408 1.50 -S8B C1 C2 H4 108.408 1.50 -S8B C2 C3 H5 109.432 1.50 -S8B C2 C3 H6 109.432 1.50 -S8B C2 C3 H7 109.432 1.50 -S8B H5 C3 H6 109.386 1.50 -S8B H5 C3 H7 109.386 1.50 -S8B H6 C3 H7 109.386 1.50 -S8B C8 C9 C5 119.034 1.50 -S8B C8 C9 H11 120.321 1.50 -S8B C5 C9 H11 120.646 1.50 -S8B C6 N2 C5 117.681 1.50 +S8B C4 N1 C2 123.325 1.87 +S8B C4 N1 H8 118.768 1.68 +S8B C2 N1 H8 117.906 2.71 +S8B C15 N3 C14 116.864 2.24 +S8B C5 C4 O1 121.226 1.50 +S8B C5 C4 N1 115.004 1.53 +S8B O1 C4 N1 123.769 1.50 +S8B N2 C5 C9 123.410 1.50 +S8B N2 C5 C4 116.965 1.50 +S8B C9 C5 C4 119.625 1.50 +S8B C7 C6 N2 123.904 1.50 +S8B C7 C6 H9 118.171 1.50 +S8B N2 C6 H9 117.924 1.50 +S8B C10 C7 C6 120.687 1.93 +S8B C10 C7 C8 122.382 1.50 +S8B C6 C7 C8 116.931 1.50 +S8B C7 C8 C9 119.610 1.50 +S8B C7 C8 H10 120.247 1.50 +S8B C9 C8 H10 120.143 1.50 +S8B C11 C10 C7 180.000 3.00 +S8B C14 C13 C12 119.129 1.50 +S8B C14 C13 H12 120.336 1.50 +S8B C12 C13 H12 120.535 1.50 +S8B N3 C15 C16 123.722 1.50 +S8B N3 C15 H14 117.970 1.50 +S8B C16 C15 H14 118.308 1.50 +S8B C2 C1 H1 109.491 1.50 +S8B C2 C1 H2 109.491 1.50 +S8B C2 C1 H3 109.491 1.50 +S8B H1 C1 H2 109.365 1.60 +S8B H1 C1 H3 109.365 1.60 +S8B H2 C1 H3 109.365 1.60 +S8B C12 C11 C10 180.000 3.00 +S8B C16 C12 C13 117.435 1.50 +S8B C16 C12 C11 121.283 1.50 +S8B C13 C12 C11 121.283 1.50 +S8B N3 C14 C13 123.722 1.50 +S8B N3 C14 H13 117.970 1.50 +S8B C13 C14 H13 118.308 1.50 +S8B C15 C16 C12 119.129 1.50 +S8B C15 C16 H15 120.336 1.50 +S8B C12 C16 H15 120.535 1.50 +S8B N1 C2 C3 109.945 1.50 +S8B N1 C2 C1 109.945 1.50 +S8B N1 C2 H4 108.266 1.50 +S8B C3 C2 C1 111.873 1.50 +S8B C3 C2 H4 108.499 1.50 +S8B C1 C2 H4 108.499 1.50 +S8B C2 C3 H5 109.491 1.50 +S8B C2 C3 H6 109.491 1.50 +S8B C2 C3 H7 109.491 1.50 +S8B H5 C3 H6 109.365 1.60 +S8B H5 C3 H7 109.365 1.60 +S8B H6 C3 H7 109.365 1.60 +S8B C8 C9 C5 119.031 1.50 +S8B C8 C9 H11 120.382 1.50 +S8B C5 C9 H11 120.587 1.50 +S8B C6 N2 C5 117.114 1.50 loop_ _chem_comp_tor.comp_id @@ -178,26 +219,23 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -S8B sp2_sp3_2 C4 N1 C2 C3 120.000 10.0 6 -S8B sp2_sp2_7 O1 C4 N1 C2 0.000 5.0 2 -S8B sp3_sp3_11 H1 C1 C2 N1 -60.000 10.0 3 -S8B other_tor_1 C10 C11 C12 C16 90.000 10.0 1 -S8B const_sp2_sp2_9 C11 C12 C16 C15 180.000 5.0 2 -S8B sp3_sp3_1 N1 C2 C3 H5 180.000 10.0 3 -S8B const_35 C13 C14 N3 C15 0.000 10.0 2 -S8B const_sp2_sp2_1 C16 C15 N3 C14 0.000 5.0 2 -S8B sp2_sp2_4 O1 C4 C5 N2 180.000 5.0 2 -S8B const_39 C4 C5 C9 C8 180.000 10.0 2 -S8B const_20 C4 C5 N2 C6 180.000 10.0 2 -S8B const_21 C7 C6 N2 C5 0.000 10.0 2 -S8B const_24 N2 C6 C7 C10 180.000 10.0 2 -S8B const_29 C10 C7 C8 C9 180.000 10.0 2 -S8B other_tor_4 C11 C10 C7 C6 90.000 10.0 1 -S8B const_31 C7 C8 C9 C5 0.000 10.0 2 -S8B other_tor_3 C7 C10 C11 C12 180.000 10.0 1 -S8B const_13 C11 C12 C13 C14 180.000 10.0 2 -S8B const_15 C12 C13 C14 N3 0.000 10.0 2 -S8B const_sp2_sp2_3 N3 C15 C16 C12 0.000 5.0 2 +S8B sp2_sp3_1 C4 N1 C2 C3 120.000 20.0 6 +S8B sp2_sp2_1 O1 C4 N1 C2 0.000 5.0 2 +S8B sp3_sp3_1 H1 C1 C2 N1 -60.000 10.0 3 +S8B const_0 C11 C12 C16 C15 180.000 0.0 1 +S8B sp3_sp3_2 N1 C2 C3 H5 180.000 10.0 3 +S8B const_1 C13 C14 N3 C15 0.000 0.0 1 +S8B const_2 C16 C15 N3 C14 0.000 0.0 1 +S8B sp2_sp2_2 O1 C4 C5 N2 180.000 5.0 2 +S8B const_3 C4 C5 C9 C8 180.000 0.0 1 +S8B const_4 C4 C5 N2 C6 180.000 0.0 1 +S8B const_5 C7 C6 N2 C5 0.000 0.0 1 +S8B const_6 N2 C6 C7 C10 180.000 0.0 1 +S8B const_7 C10 C7 C8 C9 180.000 0.0 1 +S8B const_8 C7 C8 C9 C5 0.000 0.0 1 +S8B const_9 C11 C12 C13 C14 180.000 0.0 1 +S8B const_10 C12 C13 C14 N3 0.000 0.0 1 +S8B const_11 N3 C15 C16 C12 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -224,26 +262,44 @@ S8B plan-1 H12 0.020 S8B plan-1 H13 0.020 S8B plan-1 H14 0.020 S8B plan-1 H15 0.020 -S8B plan-1 N3 0.020 +S8B plan-1 N3 0.020 S8B plan-2 C10 0.020 -S8B plan-2 C4 0.020 -S8B plan-2 C5 0.020 -S8B plan-2 C6 0.020 -S8B plan-2 C7 0.020 -S8B plan-2 C8 0.020 -S8B plan-2 C9 0.020 +S8B plan-2 C4 0.020 +S8B plan-2 C5 0.020 +S8B plan-2 C6 0.020 +S8B plan-2 C7 0.020 +S8B plan-2 C8 0.020 +S8B plan-2 C9 0.020 S8B plan-2 H10 0.020 S8B plan-2 H11 0.020 -S8B plan-2 H9 0.020 -S8B plan-2 N2 0.020 -S8B plan-3 C2 0.020 -S8B plan-3 C4 0.020 -S8B plan-3 H8 0.020 -S8B plan-3 N1 0.020 -S8B plan-4 C4 0.020 -S8B plan-4 C5 0.020 -S8B plan-4 N1 0.020 -S8B plan-4 O1 0.020 +S8B plan-2 H9 0.020 +S8B plan-2 N2 0.020 +S8B plan-3 C2 0.020 +S8B plan-3 C4 0.020 +S8B plan-3 H8 0.020 +S8B plan-3 N1 0.020 +S8B plan-4 C4 0.020 +S8B plan-4 C5 0.020 +S8B plan-4 N1 0.020 +S8B plan-4 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +S8B ring-1 N3 YES +S8B ring-1 C13 YES +S8B ring-1 C15 YES +S8B ring-1 C12 YES +S8B ring-1 C14 YES +S8B ring-1 C16 YES +S8B ring-2 C5 YES +S8B ring-2 C6 YES +S8B ring-2 C7 YES +S8B ring-2 C8 YES +S8B ring-2 C9 YES +S8B ring-2 N2 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -251,19 +307,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -S8B InChI InChI 1.03 InChI=1S/C16H15N3O/c1-12(2)19-16(20)15-6-5-14(11-18-15)4-3-13-7-9-17-10-8-13/h5-12H,1-2H3,(H,19,20) -S8B InChIKey InChI 1.03 STAFRSGTRKNXHF-UHFFFAOYSA-N -S8B SMILES_CANONICAL CACTVS 3.385 CC(C)NC(=O)c1ccc(cn1)C#Cc2ccncc2 -S8B SMILES CACTVS 3.385 CC(C)NC(=O)c1ccc(cn1)C#Cc2ccncc2 -S8B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC(C)NC(=O)c1ccc(cn1)C#Cc2ccncc2 -S8B SMILES "OpenEye OEToolkits" 2.0.7 CC(C)NC(=O)c1ccc(cn1)C#Cc2ccncc2 +S8B InChI InChI 1.03 "InChI=1S/C16H15N3O/c1-12(2)19-16(20)15-6-5-14(11-18-15)4-3-13-7-9-17-10-8-13/h5-12H,1-2H3,(H,19,20)" +S8B InChIKey InChI 1.03 STAFRSGTRKNXHF-UHFFFAOYSA-N +S8B SMILES_CANONICAL CACTVS 3.385 "CC(C)NC(=O)c1ccc(cn1)C#Cc2ccncc2" +S8B SMILES CACTVS 3.385 "CC(C)NC(=O)c1ccc(cn1)C#Cc2ccncc2" +S8B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)NC(=O)c1ccc(cn1)C#Cc2ccncc2" +S8B SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)NC(=O)c1ccc(cn1)C#Cc2ccncc2" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -S8B acedrg 243 "dictionary generator" -S8B acedrg_database 11 "data source" -S8B rdkit 2017.03.2 "Chemoinformatics tool" -S8B refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +S8B acedrg 326 "dictionary generator" +S8B acedrg_database 12 "data source" +S8B rdkit 2023.03.3 "Chemoinformatics tool" +S8B servalcat 0.4.120 'optimization tool' diff --git a/s/S8W.cif b/s/S8W.cif index 4edf53495..9016de994 100644 --- a/s/S8W.cif +++ b/s/S8W.cif @@ -7,145 +7,204 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -S8W S8W ~{N}-[2-[(1~{R},2~{R})-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide NON-POLYMER 56 31 . +S8W S8W "~{N}-[2-[(1~{R},2~{R})-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide" NON-POLYMER 55 31 . data_comp_S8W loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -S8W C1 C C 0 16.373 -65.298 -5.437 -S8W C2 C CR6 0 16.194 -65.333 -2.954 -S8W C3 C CR16 0 17.300 -66.095 -2.576 -S8W N6 N NRD6 0 19.105 -68.589 -2.886 -S8W C7 C CR6 0 21.502 -69.458 -1.542 -S8W C8 C CH1 0 22.942 -69.881 0.445 -S8W C9 C CH2 0 23.564 -71.085 1.064 -S8W C10 C CH2 0 22.141 -70.756 1.346 -S8W C11 C CR15 0 21.354 -70.463 -4.868 -S8W C12 C CR5 0 20.148 -69.773 -4.781 -S8W C13 C CSP 0 19.181 -69.577 -5.802 -S8W C14 C CR56 0 20.084 -69.310 -3.476 -S8W C15 C CR16 0 16.189 -66.661 -0.513 -S8W C16 C CR16 0 15.094 -65.903 -0.893 -S8W C19 C CH2 0 13.294 -64.128 -3.781 -S8W C20 C CH1 0 13.860 -63.023 -2.954 -S8W C21 C CH2 0 12.943 -61.966 -2.391 -S8W N5 N NSP 0 18.425 -69.415 -6.653 -S8W N4 N NRD5 0 22.015 -70.452 -3.723 -S8W N3 N NT 0 21.227 -69.739 -2.867 -S8W N2 N NH1 0 22.658 -69.907 -0.980 -S8W C6 C CR16 0 20.524 -68.700 -0.872 -S8W C5 C CR6 0 19.329 -68.274 -1.584 -S8W N1 N NH1 0 18.402 -67.552 -0.924 -S8W C4 C CR6 0 17.289 -66.765 -1.354 -S8W C17 C CR6 0 15.066 -65.229 -2.115 -S8W C18 C CH1 0 13.824 -64.439 -2.408 -S8W N7 N NT3 1 13.480 -61.334 -1.159 -S8W N N NH1 0 16.279 -64.702 -4.222 -S8W O O O 0 16.978 -64.796 -6.378 -S8W C C CH3 0 15.684 -66.628 -5.568 -S8W H1 H H 0 18.047 -66.158 -3.156 -S8W H2 H H 0 23.218 -69.007 0.812 -S8W H3 H H 0 23.747 -71.849 0.483 -S8W H4 H H 0 24.214 -70.942 1.778 -S8W H5 H H 0 21.454 -71.318 0.938 -S8W H6 H H 0 21.921 -70.411 2.233 -S8W H7 H H 0 21.673 -70.893 -5.645 -S8W H8 H H 0 16.192 -67.111 0.314 -S8W H9 H H 0 14.350 -65.844 -0.312 -S8W H10 H H 0 12.328 -64.151 -3.901 -S8W H11 H H 0 13.803 -64.431 -4.543 -S8W H12 H H 0 14.749 -62.693 -3.225 -S8W H13 H H 0 12.074 -62.373 -2.191 -S8W H14 H H 0 12.801 -61.275 -3.071 -S8W H15 H H 0 23.260 -70.229 -1.526 -S8W H16 H H 0 20.632 -68.463 0.032 -S8W H17 H H 0 18.499 -67.570 -0.058 -S8W H18 H H 0 13.121 -64.576 -1.743 -S8W H19 H H 0 14.318 -61.636 -0.983 -S8W H20 H H 0 12.943 -61.530 -0.455 -S8W H21 H H 0 13.509 -60.433 -1.264 -S8W H22 H H 0 16.321 -63.833 -4.219 -S8W H23 H H 0 15.618 -66.869 -6.506 -S8W H24 H H 0 14.793 -66.573 -5.187 -S8W H25 H H 0 16.194 -67.307 -5.097 +S8W C1 C1 C C 0 1.684 3.340 3.275 +S8W C2 C2 C CR6 0 1.930 1.503 1.464 +S8W C3 C3 C CR16 0 0.642 1.550 0.921 +S8W N6 N1 N N20 0 -1.533 -1.368 -1.320 +S8W C7 C4 C CR6 0 -3.961 -0.566 -2.481 +S8W C8 C5 C CH1 0 -6.148 -0.863 -3.735 +S8W C9 C6 C CH2 0 -5.961 -1.034 -5.190 +S8W C10 C7 C CH2 0 -7.070 -0.195 -4.674 +S8W C11 C8 C CR15 0 -3.170 -4.037 -2.956 +S8W C12 C9 C CR5 0 -2.110 -3.595 -2.237 +S8W C13 C10 C CSP 0 -0.982 -4.343 -1.801 +S8W C14 C11 C CR56 0 -2.318 -2.233 -1.998 +S8W C15 C12 C CR16 0 1.184 -0.147 -0.680 +S8W C16 C13 C CR16 0 2.466 -0.210 -0.176 +S8W C19 C14 C CH2 0 5.095 -0.851 1.357 +S8W C20 C15 C CH1 0 4.610 -0.283 2.657 +S8W C21 C16 C CH2 0 5.616 0.253 3.652 +S8W N5 N2 N NSP 0 -0.073 -4.941 -1.450 +S8W N4 N3 N N20 0 -4.018 -3.025 -3.164 +S8W N3 N4 N NH0 0 -3.510 -1.880 -2.576 +S8W N2 N5 N NH1 0 -5.168 -0.105 -3.015 +S8W C6 C17 C CR16 0 -3.139 0.345 -1.816 +S8W C5 C18 C CR6 0 -1.903 -0.092 -1.247 +S8W N1 N6 N NH1 0 -1.073 0.813 -0.626 +S8W C4 C19 C CR6 0 0.256 0.707 -0.110 +S8W C17 C20 C CR6 0 2.870 0.589 0.898 +S8W C18 C21 C CH1 0 4.292 0.432 1.349 +S8W N7 N7 N N32 0 5.024 0.885 4.839 +S8W N N8 N NH1 0 2.302 2.359 2.551 +S8W O O1 O O 0 0.552 3.750 3.048 +S8W C C22 C CH3 0 2.486 3.912 4.418 +S8W H1 H1 H H 0 0.008 2.133 1.296 +S8W H2 H2 H H 0 -6.517 -1.640 -3.260 +S8W H3 H3 H H 0 -6.186 -1.902 -5.581 +S8W H4 H4 H H 0 -5.222 -0.562 -5.624 +S8W H5 H5 H H 0 -6.994 0.774 -4.775 +S8W H6 H6 H H 0 -7.980 -0.547 -4.746 +S8W H7 H7 H H 0 -3.298 -4.922 -3.263 +S8W H8 H8 H H 0 0.935 -0.703 -1.394 +S8W H9 H9 H H 0 3.076 -0.816 -0.564 +S8W H10 H10 H H 0 4.660 -1.668 1.029 +S8W H11 H11 H H 0 6.053 -0.787 1.156 +S8W H12 H12 H H 0 3.847 -0.768 3.058 +S8W H13 H13 H H 0 6.191 0.918 3.215 +S8W H14 H14 H H 0 6.189 -0.483 3.957 +S8W H15 H15 H H 0 -5.329 0.743 -2.879 +S8W H16 H16 H H 0 -3.389 1.250 -1.740 +S8W H17 H17 H H 0 -1.459 1.580 -0.467 +S8W H18 H18 H H 0 4.837 1.238 1.197 +S8W H19 H19 H H 0 4.559 1.605 4.632 +S8W H20 H20 H H 0 4.507 0.331 5.293 +S8W H22 H22 H H 0 3.126 2.259 2.814 +S8W H23 H23 H H 0 1.979 4.616 4.850 +S8W H24 H24 H H 0 3.318 4.277 4.081 +S8W H25 H25 H H 0 2.678 3.214 5.061 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +S8W C1 C(NC[6a]H)(CH3)(O) +S8W C2 C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(NCH){1|C<3>,1|N<3>,2|C<4>,2|H<1>} +S8W C3 C[6a](C[6a]C[6a]N)2(H){1|C<3>,1|C<4>,1|H<1>} +S8W N6 N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]N){1|C<2>,1|H<1>,1|N<2>,2|C<3>} +S8W C7 C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(NC[3]H){1|N<2>,1|N<3>,2|C<3>} +S8W C8 C[3](C[3]C[3]HH)2(NC[6]H)(H) +S8W C9 C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2 +S8W C10 C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2 +S8W C11 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(H){1|C<3>,1|N<2>} +S8W C12 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)(CN){2|C<3>} +S8W C13 C(C[5a]C[5a,6]C[5a])(N) +S8W C14 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]){1|C<3>,1|H<1>,2|N<3>} +S8W C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +S8W C16 C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,2|C<4>,2|N<3>} +S8W C19 C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>} +S8W C20 C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CHHN)(H){2|C<3>} +S8W C21 C(C[3]C[3]2H)(NHH)(H)2 +S8W N5 N(CC[5a]) +S8W N4 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|C<3>,1|N<2>,1|N<3>} +S8W N3 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]N){1|C<2>,1|C<3>,2|H<1>} +S8W N2 N(C[6]N[5a,6]C[6])(C[3]C[3]2H)(H) +S8W C6 C[6](C[6]N[5a,6]N)(C[6]N[6]N)(H){1|C<3>,1|N<2>} +S8W C5 C[6](N[6]C[5a,6])(C[6]C[6]H)(NC[6a]H){1|C<3>,2|N<3>} +S8W N1 N(C[6]C[6]N[6])(C[6a]C[6a]2)(H) +S8W C4 C[6a](C[6a]C[6a]H)2(NC[6]H){1|C<3>,1|H<1>,1|N<3>} +S8W C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(C[3]C[3]2H){1|C<3>,1|C<4>,5|H<1>} +S8W C18 C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|H<1>,1|N<3>,2|C<3>} +S8W N7 N(CC[3]HH)(H)2 +S8W N N(C[6a]C[6a]2)(CCO)(H) +S8W O O(CCN) +S8W C C(CNO)(H)3 +S8W H1 H(C[6a]C[6a]2) +S8W H2 H(C[3]C[3]2N) +S8W H3 H(C[3]C[3]2H) +S8W H4 H(C[3]C[3]2H) +S8W H5 H(C[3]C[3]2H) +S8W H6 H(C[3]C[3]2H) +S8W H7 H(C[5a]C[5a]N[5a]) +S8W H8 H(C[6a]C[6a]2) +S8W H9 H(C[6a]C[6a]2) +S8W H10 H(C[3]C[3]2H) +S8W H11 H(C[3]C[3]2H) +S8W H12 H(C[3]C[3]2C) +S8W H13 H(CC[3]HN) +S8W H14 H(CC[3]HN) +S8W H15 H(NC[3]C[6]) +S8W H16 H(C[6]C[6]2) +S8W H17 H(NC[6a]C[6]) +S8W H18 H(C[3]C[6a]C[3]2) +S8W H19 H(NCH) +S8W H20 H(NCH) +S8W H22 H(NC[6a]C) +S8W H23 H(CCHH) +S8W H24 H(CCHH) +S8W H25 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -S8W C13 N5 TRIPLE n 1.149 0.0200 1.149 0.0200 -S8W C1 O DOUBLE n 1.226 0.0169 1.226 0.0169 -S8W C12 C13 SINGLE n 1.420 0.0100 1.420 0.0100 -S8W C1 C SINGLE n 1.501 0.0141 1.501 0.0141 -S8W C1 N SINGLE n 1.353 0.0110 1.353 0.0110 -S8W C11 C12 SINGLE y 1.371 0.0200 1.371 0.0200 -S8W C12 C14 DOUBLE y 1.399 0.0200 1.399 0.0200 -S8W C11 N4 DOUBLE y 1.315 0.0104 1.315 0.0104 -S8W C2 N SINGLE n 1.416 0.0107 1.416 0.0107 -S8W N4 N3 SINGLE y 1.366 0.0181 1.366 0.0181 -S8W N6 C14 SINGLE y 1.345 0.0116 1.345 0.0116 -S8W C14 N3 SINGLE y 1.372 0.0113 1.372 0.0113 -S8W C19 C20 SINGLE n 1.490 0.0136 1.490 0.0136 -S8W C19 C18 SINGLE n 1.502 0.0110 1.502 0.0110 -S8W N6 C5 DOUBLE y 1.327 0.0200 1.327 0.0200 -S8W C2 C3 DOUBLE y 1.391 0.0100 1.391 0.0100 -S8W C2 C17 SINGLE y 1.398 0.0100 1.398 0.0100 -S8W C7 N3 SINGLE y 1.379 0.0122 1.379 0.0122 -S8W C3 C4 SINGLE y 1.391 0.0100 1.391 0.0100 -S8W C20 C18 SINGLE n 1.517 0.0103 1.517 0.0103 -S8W C20 C21 SINGLE n 1.507 0.0110 1.507 0.0110 -S8W C17 C18 SINGLE n 1.492 0.0100 1.492 0.0100 -S8W C21 N7 SINGLE n 1.483 0.0133 1.483 0.0133 -S8W C16 C17 DOUBLE y 1.389 0.0100 1.389 0.0100 -S8W C5 N1 SINGLE n 1.338 0.0122 1.338 0.0122 -S8W C6 C5 SINGLE y 1.430 0.0200 1.430 0.0200 -S8W C7 C6 DOUBLE y 1.398 0.0160 1.398 0.0160 -S8W C7 N2 SINGLE n 1.347 0.0200 1.347 0.0200 -S8W N1 C4 SINGLE n 1.424 0.0108 1.424 0.0108 -S8W C15 C4 DOUBLE y 1.386 0.0100 1.386 0.0100 -S8W C8 N2 SINGLE n 1.447 0.0200 1.447 0.0200 -S8W C15 C16 SINGLE y 1.382 0.0100 1.382 0.0100 -S8W C8 C10 SINGLE n 1.490 0.0100 1.490 0.0100 -S8W C8 C9 SINGLE n 1.490 0.0100 1.490 0.0100 -S8W C9 C10 SINGLE n 1.486 0.0159 1.486 0.0159 -S8W C3 H1 SINGLE n 1.082 0.0130 0.949 0.0200 -S8W C8 H2 SINGLE n 1.089 0.0100 0.987 0.0159 -S8W C9 H3 SINGLE n 1.089 0.0100 0.977 0.0155 -S8W C9 H4 SINGLE n 1.089 0.0100 0.977 0.0155 -S8W C10 H5 SINGLE n 1.089 0.0100 0.977 0.0155 -S8W C10 H6 SINGLE n 1.089 0.0100 0.977 0.0155 -S8W C11 H7 SINGLE n 1.082 0.0130 0.943 0.0179 -S8W C15 H8 SINGLE n 1.082 0.0130 0.942 0.0183 -S8W C16 H9 SINGLE n 1.082 0.0130 0.946 0.0193 -S8W C19 H10 SINGLE n 1.089 0.0100 0.973 0.0200 -S8W C19 H11 SINGLE n 1.089 0.0100 0.973 0.0200 -S8W C20 H12 SINGLE n 1.089 0.0100 0.989 0.0124 -S8W C21 H13 SINGLE n 1.089 0.0100 0.980 0.0160 -S8W C21 H14 SINGLE n 1.089 0.0100 0.980 0.0160 -S8W N2 H15 SINGLE n 1.016 0.0100 0.873 0.0200 -S8W C6 H16 SINGLE n 1.082 0.0130 0.941 0.0156 -S8W N1 H17 SINGLE n 1.016 0.0100 0.870 0.0200 -S8W C18 H18 SINGLE n 1.089 0.0100 0.977 0.0200 -S8W N7 H19 SINGLE n 1.036 0.0160 0.907 0.0200 -S8W N7 H20 SINGLE n 1.036 0.0160 0.907 0.0200 -S8W N7 H21 SINGLE n 1.036 0.0160 0.907 0.0200 -S8W N H22 SINGLE n 1.016 0.0100 0.874 0.0200 -S8W C H23 SINGLE n 1.089 0.0100 0.971 0.0140 -S8W C H24 SINGLE n 1.089 0.0100 0.971 0.0140 -S8W C H25 SINGLE n 1.089 0.0100 0.971 0.0140 +S8W C13 N5 TRIPLE n 1.143 0.0100 1.143 0.0100 +S8W C1 O DOUBLE n 1.226 0.0167 1.226 0.0167 +S8W C12 C13 SINGLE n 1.421 0.0100 1.421 0.0100 +S8W C1 C SINGLE n 1.500 0.0160 1.500 0.0160 +S8W C1 N SINGLE n 1.353 0.0115 1.353 0.0115 +S8W C11 C12 SINGLE y 1.361 0.0187 1.361 0.0187 +S8W C12 C14 DOUBLE y 1.403 0.0200 1.403 0.0200 +S8W C11 N4 DOUBLE y 1.336 0.0200 1.336 0.0200 +S8W C2 N SINGLE n 1.414 0.0119 1.414 0.0119 +S8W N4 N3 SINGLE y 1.380 0.0124 1.380 0.0124 +S8W N6 C14 SINGLE n 1.350 0.0100 1.350 0.0100 +S8W C14 N3 SINGLE y 1.361 0.0194 1.361 0.0194 +S8W C19 C20 SINGLE n 1.501 0.0100 1.501 0.0100 +S8W C19 C18 SINGLE n 1.507 0.0100 1.507 0.0100 +S8W N6 C5 DOUBLE n 1.325 0.0125 1.325 0.0125 +S8W C2 C3 DOUBLE y 1.390 0.0100 1.390 0.0100 +S8W C2 C17 SINGLE y 1.405 0.0131 1.405 0.0131 +S8W C7 N3 SINGLE n 1.382 0.0100 1.382 0.0100 +S8W C3 C4 SINGLE y 1.386 0.0100 1.386 0.0100 +S8W C20 C18 SINGLE n 1.517 0.0128 1.517 0.0128 +S8W C20 C21 SINGLE n 1.507 0.0114 1.507 0.0114 +S8W C17 C18 SINGLE n 1.489 0.0100 1.489 0.0100 +S8W C21 N7 SINGLE n 1.461 0.0200 1.461 0.0200 +S8W C16 C17 DOUBLE y 1.393 0.0114 1.393 0.0114 +S8W C5 N1 SINGLE n 1.344 0.0189 1.344 0.0189 +S8W C6 C5 SINGLE n 1.412 0.0200 1.412 0.0200 +S8W C7 C6 DOUBLE n 1.378 0.0162 1.378 0.0162 +S8W C7 N2 SINGLE n 1.357 0.0200 1.357 0.0200 +S8W N1 C4 SINGLE n 1.419 0.0107 1.419 0.0107 +S8W C15 C4 DOUBLE y 1.387 0.0127 1.387 0.0127 +S8W C8 N2 SINGLE n 1.429 0.0100 1.429 0.0100 +S8W C15 C16 SINGLE y 1.384 0.0100 1.384 0.0100 +S8W C8 C10 SINGLE n 1.474 0.0200 1.474 0.0200 +S8W C8 C9 SINGLE n 1.474 0.0200 1.474 0.0200 +S8W C9 C10 SINGLE n 1.484 0.0200 1.484 0.0200 +S8W C3 H1 SINGLE n 1.085 0.0150 0.946 0.0200 +S8W C8 H2 SINGLE n 1.092 0.0100 0.982 0.0100 +S8W C9 H3 SINGLE n 1.092 0.0100 0.978 0.0132 +S8W C9 H4 SINGLE n 1.092 0.0100 0.978 0.0132 +S8W C10 H5 SINGLE n 1.092 0.0100 0.978 0.0132 +S8W C10 H6 SINGLE n 1.092 0.0100 0.978 0.0132 +S8W C11 H7 SINGLE n 1.085 0.0150 0.946 0.0200 +S8W C15 H8 SINGLE n 1.085 0.0150 0.942 0.0183 +S8W C16 H9 SINGLE n 1.085 0.0150 0.946 0.0200 +S8W C19 H10 SINGLE n 1.092 0.0100 0.981 0.0200 +S8W C19 H11 SINGLE n 1.092 0.0100 0.981 0.0200 +S8W C20 H12 SINGLE n 1.092 0.0100 0.989 0.0156 +S8W C21 H13 SINGLE n 1.092 0.0100 0.981 0.0171 +S8W C21 H14 SINGLE n 1.092 0.0100 0.981 0.0171 +S8W N2 H15 SINGLE n 1.013 0.0120 0.870 0.0200 +S8W C6 H16 SINGLE n 1.085 0.0150 0.942 0.0196 +S8W N1 H17 SINGLE n 1.013 0.0120 0.869 0.0200 +S8W C18 H18 SINGLE n 1.092 0.0100 0.984 0.0200 +S8W N7 H19 SINGLE n 1.018 0.0520 0.881 0.0200 +S8W N7 H20 SINGLE n 1.018 0.0520 0.881 0.0200 +S8W N H22 SINGLE n 1.013 0.0120 0.879 0.0200 +S8W C H23 SINGLE n 1.092 0.0100 0.969 0.0173 +S8W C H24 SINGLE n 1.092 0.0100 0.969 0.0173 +S8W C H25 SINGLE n 1.092 0.0100 0.969 0.0173 loop_ _chem_comp_angle.comp_id @@ -154,114 +213,111 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -S8W O C1 C 121.781 1.50 -S8W O C1 N 123.122 1.50 -S8W C C1 N 115.097 1.50 -S8W N C2 C3 120.796 3.00 -S8W N C2 C17 119.300 1.50 -S8W C3 C2 C17 119.904 1.61 -S8W C2 C3 C4 118.861 1.76 -S8W C2 C3 H1 120.269 1.50 -S8W C4 C3 H1 120.869 1.50 -S8W C14 N6 C5 112.368 1.50 -S8W N3 C7 C6 119.627 3.00 -S8W N3 C7 N2 119.627 3.00 -S8W C6 C7 N2 120.746 3.00 -S8W N2 C8 C10 118.619 1.50 -S8W N2 C8 C9 118.619 1.50 -S8W N2 C8 H2 116.356 1.50 -S8W C10 C8 C9 60.272 1.50 -S8W C10 C8 H2 116.756 1.50 -S8W C9 C8 H2 116.756 1.50 -S8W C8 C9 C10 60.005 1.50 -S8W C8 C9 H3 117.644 1.50 -S8W C8 C9 H4 117.644 1.50 -S8W C10 C9 H3 117.795 1.50 -S8W C10 C9 H4 117.795 1.50 -S8W H3 C9 H4 115.138 1.50 -S8W C8 C10 C9 60.005 1.50 -S8W C8 C10 H5 117.644 1.50 -S8W C8 C10 H6 117.644 1.50 -S8W C9 C10 H5 117.795 1.50 -S8W C9 C10 H6 117.795 1.50 -S8W H5 C10 H6 115.138 1.50 -S8W C12 C11 N4 110.501 1.50 -S8W C12 C11 H7 125.756 2.15 -S8W N4 C11 H7 123.743 1.55 -S8W C13 C12 C11 127.628 1.90 -S8W C13 C12 C14 126.382 2.25 -S8W C11 C12 C14 105.990 1.50 -S8W N5 C13 C12 178.257 1.50 -S8W C12 C14 N6 127.237 1.50 -S8W C12 C14 N3 109.176 1.50 -S8W N6 C14 N3 123.587 1.50 -S8W C4 C15 C16 120.147 1.50 -S8W C4 C15 H8 119.528 1.50 -S8W C16 C15 H8 120.325 1.50 -S8W C17 C16 C15 120.797 1.50 -S8W C17 C16 H9 119.452 1.50 -S8W C15 C16 H9 119.752 1.50 -S8W C20 C19 C18 60.963 1.50 -S8W C20 C19 H10 117.752 1.50 -S8W C20 C19 H11 117.752 1.50 -S8W C18 C19 H10 117.437 1.50 -S8W C18 C19 H11 117.437 1.50 -S8W H10 C19 H11 115.166 1.95 -S8W C19 C20 C18 59.855 1.50 -S8W C19 C20 C21 119.773 2.04 -S8W C19 C20 H12 115.552 1.50 -S8W C18 C20 C21 120.272 3.00 -S8W C18 C20 H12 115.335 1.50 -S8W C21 C20 H12 114.790 1.50 -S8W C20 C21 N7 109.471 3.00 -S8W C20 C21 H13 108.789 1.50 -S8W C20 C21 H14 108.789 1.50 -S8W N7 C21 H13 108.967 1.50 -S8W N7 C21 H14 108.967 1.50 -S8W H13 C21 H14 107.717 1.50 -S8W C11 N4 N3 104.585 1.50 -S8W N4 N3 C14 111.210 1.50 -S8W N4 N3 C7 109.471 3.00 -S8W C14 N3 C7 109.471 3.00 -S8W C7 N2 C8 121.714 3.00 -S8W C7 N2 H15 118.512 2.72 -S8W C8 N2 H15 119.773 1.50 -S8W C5 C6 C7 119.734 1.50 -S8W C5 C6 H16 119.626 2.56 -S8W C7 C6 H16 120.640 1.50 -S8W N6 C5 N1 118.079 1.93 -S8W N6 C5 C6 121.837 1.66 -S8W N1 C5 C6 120.084 2.97 -S8W C5 N1 C4 128.163 3.00 -S8W C5 N1 H17 115.337 3.00 -S8W C4 N1 H17 116.500 2.81 -S8W C3 C4 N1 119.428 2.62 -S8W C3 C4 C15 121.115 1.50 -S8W N1 C4 C15 119.457 2.48 -S8W C2 C17 C18 120.335 1.80 -S8W C2 C17 C16 119.175 1.50 -S8W C18 C17 C16 120.490 2.38 -S8W C19 C18 C20 59.182 1.50 -S8W C19 C18 C17 122.784 1.68 -S8W C19 C18 H18 114.959 1.50 -S8W C20 C18 C17 121.995 1.50 -S8W C20 C18 H18 114.298 1.50 -S8W C17 C18 H18 114.411 1.50 -S8W C21 N7 H19 109.853 1.94 -S8W C21 N7 H20 109.853 1.94 -S8W C21 N7 H21 109.853 1.94 -S8W H19 N7 H20 108.998 2.65 -S8W H19 N7 H21 108.998 2.65 -S8W H20 N7 H21 108.998 2.65 -S8W C1 N C2 127.205 2.00 -S8W C1 N H22 116.466 1.78 -S8W C2 N H22 116.329 2.05 -S8W C1 C H23 109.546 1.50 -S8W C1 C H24 109.546 1.50 -S8W C1 C H25 109.546 1.50 -S8W H23 C H24 109.365 1.50 -S8W H23 C H25 109.365 1.50 -S8W H24 C H25 109.365 1.50 +S8W O C1 C 121.839 1.50 +S8W O C1 N 123.036 1.50 +S8W C C1 N 115.125 1.50 +S8W N C2 C3 120.833 3.00 +S8W N C2 C17 119.397 1.84 +S8W C3 C2 C17 119.770 3.00 +S8W C2 C3 C4 118.870 3.00 +S8W C2 C3 H1 120.165 1.50 +S8W C4 C3 H1 120.965 1.50 +S8W C14 N6 C5 116.327 1.50 +S8W N3 C7 C6 119.878 3.00 +S8W N3 C7 N2 117.342 3.00 +S8W C6 C7 N2 122.780 3.00 +S8W N2 C8 C10 118.740 1.50 +S8W N2 C8 C9 118.740 1.50 +S8W N2 C8 H2 116.163 1.50 +S8W C10 C8 C9 60.087 1.50 +S8W C10 C8 H2 115.878 1.50 +S8W C9 C8 H2 115.878 1.50 +S8W C8 C9 C10 59.865 1.50 +S8W C8 C9 H3 117.775 1.50 +S8W C8 C9 H4 117.775 1.50 +S8W C10 C9 H3 117.837 1.50 +S8W C10 C9 H4 117.837 1.50 +S8W H3 C9 H4 114.989 1.50 +S8W C8 C10 C9 59.865 1.50 +S8W C8 C10 H5 117.775 1.50 +S8W C8 C10 H6 117.775 1.50 +S8W C9 C10 H5 117.837 1.50 +S8W C9 C10 H6 117.837 1.50 +S8W H5 C10 H6 114.989 1.50 +S8W C12 C11 N4 109.593 3.00 +S8W C12 C11 H7 125.526 3.00 +S8W N4 C11 H7 124.881 1.50 +S8W C13 C12 C11 127.013 3.00 +S8W C13 C12 C14 125.493 3.00 +S8W C11 C12 C14 107.494 3.00 +S8W N5 C13 C12 180.000 3.00 +S8W C12 C14 N6 131.148 3.00 +S8W C12 C14 N3 107.633 1.50 +S8W N6 C14 N3 121.219 3.00 +S8W C4 C15 C16 120.180 1.50 +S8W C4 C15 H8 119.540 1.50 +S8W C16 C15 H8 120.281 1.50 +S8W C17 C16 C15 120.814 1.50 +S8W C17 C16 H9 119.537 1.50 +S8W C15 C16 H9 119.649 1.50 +S8W C20 C19 C18 60.450 1.50 +S8W C20 C19 H10 117.756 1.50 +S8W C20 C19 H11 117.756 1.50 +S8W C18 C19 H10 117.584 1.50 +S8W C18 C19 H11 117.584 1.50 +S8W H10 C19 H11 114.959 1.70 +S8W C19 C20 C18 59.998 1.50 +S8W C19 C20 C21 119.492 1.50 +S8W C19 C20 H12 115.215 3.00 +S8W C18 C20 C21 120.957 1.80 +S8W C18 C20 H12 114.877 1.50 +S8W C21 C20 H12 115.161 1.50 +S8W C20 C21 N7 111.176 3.00 +S8W C20 C21 H13 109.359 1.50 +S8W C20 C21 H14 109.359 1.50 +S8W N7 C21 H13 108.828 2.88 +S8W N7 C21 H14 108.828 2.88 +S8W H13 C21 H14 107.986 1.50 +S8W C11 N4 N3 106.359 3.00 +S8W N4 N3 C14 108.921 2.28 +S8W N4 N3 C7 130.292 3.00 +S8W C14 N3 C7 120.787 3.00 +S8W C7 N2 C8 121.445 3.00 +S8W C7 N2 H15 118.781 3.00 +S8W C8 N2 H15 119.774 1.67 +S8W C5 C6 C7 119.907 2.73 +S8W C5 C6 H16 119.539 3.00 +S8W C7 C6 H16 120.555 1.50 +S8W N6 C5 N1 119.883 2.35 +S8W N6 C5 C6 121.883 1.50 +S8W N1 C5 C6 118.234 3.00 +S8W C5 N1 C4 128.355 3.00 +S8W C5 N1 H17 115.096 3.00 +S8W C4 N1 H17 116.547 3.00 +S8W C3 C4 N1 119.365 3.00 +S8W C3 C4 C15 121.119 1.50 +S8W N1 C4 C15 119.516 3.00 +S8W C2 C17 C18 121.085 3.00 +S8W C2 C17 C16 119.248 1.50 +S8W C18 C17 C16 119.667 3.00 +S8W C19 C18 C20 59.553 1.50 +S8W C19 C18 C17 122.671 2.42 +S8W C19 C18 H18 114.453 1.50 +S8W C20 C18 C17 121.614 2.07 +S8W C20 C18 H18 113.957 1.50 +S8W C17 C18 H18 114.330 1.54 +S8W C21 N7 H19 110.220 3.00 +S8W C21 N7 H20 110.220 3.00 +S8W H19 N7 H20 107.839 3.00 +S8W C1 N C2 127.059 3.00 +S8W C1 N H22 116.590 3.00 +S8W C2 N H22 116.350 3.00 +S8W C1 C H23 109.598 1.50 +S8W C1 C H24 109.598 1.50 +S8W C1 C H25 109.598 1.50 +S8W H23 C H24 109.363 2.66 +S8W H23 C H25 109.363 2.66 +S8W H24 C H25 109.363 2.66 loop_ _chem_comp_tor.comp_id @@ -273,37 +329,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -S8W sp2_sp2_17 O C1 N C2 0.000 5.0 2 -S8W sp2_sp3_5 N C1 C H24 -60.000 10.0 6 -S8W const_11 N6 C14 N3 N4 180.000 10.0 2 -S8W const_29 H8 C15 C16 C17 180.000 10.0 2 -S8W const_26 H8 C15 C4 N1 0.000 10.0 2 -S8W const_33 H9 C16 C17 C2 180.000 10.0 2 -S8W sp3_sp3_23 H10 C19 C20 C21 60.000 10.0 3 -S8W sp3_sp3_51 C18 C20 C21 H14 -60.000 10.0 3 -S8W sp3_sp3_33 C17 C18 C20 H12 60.000 10.0 3 -S8W sp3_sp3_60 H13 C21 N7 H21 -60.000 10.0 3 -S8W sp2_sp2_1 N3 C14 N6 C5 0.000 5.0 2 -S8W const_19 C2 C3 C4 C15 0.000 10.0 2 -S8W sp3_sp3_50 C18 C20 C21 H13 180.000 10.0 3 -S8W sp3_sp3_38 C20 C18 C19 H10 -60.000 10.0 3 -S8W const_15 C17 C2 C3 C4 0.000 10.0 2 -S8W sp2_sp2_32 C6 C7 N2 H15 180.000 5.0 2 -S8W sp2_sp3_14 C7 N2 C8 C10 120.000 10.0 6 -S8W sp2_sp3_12 C16 C17 C18 H18 -150.000 10.0 6 -S8W const_22 H1 C3 C4 N1 0.000 10.0 2 -S8W sp2_sp2_4 C6 C7 N3 N4 180.000 5.0 2 -S8W sp3_sp3_46 C19 C20 C21 N7 180.000 10.0 3 -S8W sp2_sp2_8 C5 C6 C7 N2 180.000 5.0 2 -S8W sp2_sp2_34 C3 C4 N1 H17 0.000 5.0 2 -S8W sp2_sp2_10 H16 C6 C7 N2 0.000 5.0 2 -S8W sp3_sp3_65 C10 C8 C9 H3 -60.000 10.0 3 -S8W sp3_sp3_67 N2 C8 C9 C10 60.000 10.0 3 -S8W sp3_sp3_1 C9 C10 C8 N2 60.000 10.0 3 -S8W sp2_sp2_21 C17 C2 N C1 0.000 5.0 2 -S8W const_sp2_sp2_4 H7 C11 C12 C13 0.000 5.0 2 -S8W sp2_sp3_3 O C1 C H25 -120.000 10.0 6 -S8W const_10 C12 C14 N3 C7 180.000 10.0 2 +S8W sp2_sp2_1 O C1 N C2 0.000 5.0 2 +S8W sp2_sp3_1 O C1 C H23 0.000 20.0 6 +S8W const_0 C12 C14 N3 N4 0.000 0.0 1 +S8W const_1 C4 C15 C16 C17 0.000 0.0 1 +S8W const_2 C16 C15 C4 N1 180.000 0.0 1 +S8W const_3 C15 C16 C17 C2 0.000 0.0 1 +S8W sp3_sp3_1 C18 C19 C20 C21 180.000 10.0 3 +S8W sp3_sp3_2 C19 C20 C21 H13 -60.000 10.0 3 +S8W sp3_sp3_3 C19 C18 C20 C21 60.000 10.0 3 +S8W sp3_sp3_4 C20 C21 N7 H20 -60.000 10.0 3 +S8W const_4 C14 N3 N4 C11 0.000 0.0 1 +S8W const_5 N C2 C3 C4 180.000 0.0 1 +S8W sp3_sp3_5 C19 C20 C21 N7 180.000 10.0 3 +S8W sp2_sp2_2 C3 C2 N C1 180.000 5.0 2 +S8W sp2_sp2_3 N1 C5 C6 C7 180.000 5.0 1 +S8W sp2_sp2_4 N6 C5 N1 H17 180.000 5.0 2 +S8W sp2_sp2_5 C3 C4 N1 H17 0.000 5.0 2 +S8W sp2_sp3_2 C2 C17 C18 C20 -90.000 20.0 6 +S8W const_6 C2 C3 C4 N1 180.000 0.0 1 +S8W sp2_sp2_6 C12 C14 N6 C5 180.000 5.0 1 +S8W const_7 C16 C17 C2 C3 0.000 0.0 1 +S8W sp2_sp2_7 N2 C7 N3 N4 0.000 5.0 1 +S8W sp2_sp2_8 N3 C7 N2 H15 0.000 5.0 2 +S8W sp2_sp2_9 C5 C6 C7 N2 180.000 5.0 1 +S8W sp2_sp3_3 C7 N2 C8 H2 -120.000 20.0 6 +S8W sp3_sp3_6 N2 C8 C9 H4 -60.000 10.0 3 +S8W sp3_sp3_7 C9 C10 C8 N2 60.000 10.0 3 +S8W const_8 C12 C11 N4 N3 0.000 0.0 1 +S8W const_9 N4 C11 C12 C13 180.000 0.0 1 +S8W const_10 C13 C12 C14 N6 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -313,9 +368,9 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -S8W chir_1 C8 N2 C10 C9 both -S8W chir_2 C20 C21 C18 C19 negative -S8W chir_3 C18 C17 C20 C19 negative +S8W chir_1 C20 C21 C18 C19 negative +S8W chir_2 C18 C17 C20 C19 negative +S8W chir_3 C8 N2 C10 C9 both loop_ _chem_comp_plane_atom.comp_id @@ -326,44 +381,80 @@ S8W plan-1 C11 0.020 S8W plan-1 C12 0.020 S8W plan-1 C13 0.020 S8W plan-1 C14 0.020 -S8W plan-1 C5 0.020 -S8W plan-1 C6 0.020 -S8W plan-1 C7 0.020 -S8W plan-1 H16 0.020 -S8W plan-1 H7 0.020 -S8W plan-1 N1 0.020 -S8W plan-1 N2 0.020 -S8W plan-1 N3 0.020 -S8W plan-1 N4 0.020 -S8W plan-1 N6 0.020 +S8W plan-1 C7 0.020 +S8W plan-1 H7 0.020 +S8W plan-1 N3 0.020 +S8W plan-1 N4 0.020 +S8W plan-1 N6 0.020 S8W plan-2 C15 0.020 S8W plan-2 C16 0.020 S8W plan-2 C17 0.020 S8W plan-2 C18 0.020 -S8W plan-2 C2 0.020 -S8W plan-2 C3 0.020 -S8W plan-2 C4 0.020 -S8W plan-2 H1 0.020 -S8W plan-2 H8 0.020 -S8W plan-2 H9 0.020 -S8W plan-2 N 0.020 -S8W plan-2 N1 0.020 -S8W plan-3 C 0.020 -S8W plan-3 C1 0.020 -S8W plan-3 N 0.020 -S8W plan-3 O 0.020 -S8W plan-4 C7 0.020 -S8W plan-4 C8 0.020 -S8W plan-4 H15 0.020 -S8W plan-4 N2 0.020 -S8W plan-5 C4 0.020 -S8W plan-5 C5 0.020 -S8W plan-5 H17 0.020 -S8W plan-5 N1 0.020 -S8W plan-6 C1 0.020 -S8W plan-6 C2 0.020 -S8W plan-6 H22 0.020 -S8W plan-6 N 0.020 +S8W plan-2 C2 0.020 +S8W plan-2 C3 0.020 +S8W plan-2 C4 0.020 +S8W plan-2 H1 0.020 +S8W plan-2 H8 0.020 +S8W plan-2 H9 0.020 +S8W plan-2 N 0.020 +S8W plan-2 N1 0.020 +S8W plan-3 C 0.020 +S8W plan-3 C1 0.020 +S8W plan-3 N 0.020 +S8W plan-3 O 0.020 +S8W plan-4 C6 0.020 +S8W plan-4 C7 0.020 +S8W plan-4 N2 0.020 +S8W plan-4 N3 0.020 +S8W plan-5 C7 0.020 +S8W plan-5 C8 0.020 +S8W plan-5 H15 0.020 +S8W plan-5 N2 0.020 +S8W plan-6 C5 0.020 +S8W plan-6 C6 0.020 +S8W plan-6 C7 0.020 +S8W plan-6 H16 0.020 +S8W plan-7 C5 0.020 +S8W plan-7 C6 0.020 +S8W plan-7 N1 0.020 +S8W plan-7 N6 0.020 +S8W plan-8 C4 0.020 +S8W plan-8 C5 0.020 +S8W plan-8 H17 0.020 +S8W plan-8 N1 0.020 +S8W plan-9 C1 0.020 +S8W plan-9 C2 0.020 +S8W plan-9 H22 0.020 +S8W plan-9 N 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +S8W ring-1 C11 YES +S8W ring-1 C12 YES +S8W ring-1 C14 YES +S8W ring-1 N4 YES +S8W ring-1 N3 YES +S8W ring-2 N6 NO +S8W ring-2 C7 NO +S8W ring-2 C14 NO +S8W ring-2 N3 NO +S8W ring-2 C6 NO +S8W ring-2 C5 NO +S8W ring-3 C2 YES +S8W ring-3 C3 YES +S8W ring-3 C15 YES +S8W ring-3 C16 YES +S8W ring-3 C4 YES +S8W ring-3 C17 YES +S8W ring-4 C19 NO +S8W ring-4 C20 NO +S8W ring-4 C18 NO +S8W ring-5 C8 NO +S8W ring-5 C9 NO +S8W ring-5 C10 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -371,19 +462,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -S8W InChI InChI 1.03 InChI=1S/C22H24N8O/c1-12(31)26-19-7-16(4-5-17(19)18-6-13(18)9-23)27-20-8-21(28-15-2-3-15)30-22(29-20)14(10-24)11-25-30/h4-5,7-8,11,13,15,18,28H,2-3,6,9,23H2,1H3,(H,26,31)(H,27,29)/t13-,18+/m0/s1 -S8W InChIKey InChI 1.03 CAQMRKQVHMXQJL-SCLBCKFNSA-N -S8W SMILES_CANONICAL CACTVS 3.385 CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1[C@@H]5C[C@H]5CN -S8W SMILES CACTVS 3.385 CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1[CH]5C[CH]5CN -S8W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC(=O)Nc1cc(ccc1[C@@H]2C[C@H]2CN)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5 -S8W SMILES "OpenEye OEToolkits" 2.0.7 CC(=O)Nc1cc(ccc1C2CC2CN)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5 +S8W InChI InChI 1.03 "InChI=1S/C22H24N8O/c1-12(31)26-19-7-16(4-5-17(19)18-6-13(18)9-23)27-20-8-21(28-15-2-3-15)30-22(29-20)14(10-24)11-25-30/h4-5,7-8,11,13,15,18,28H,2-3,6,9,23H2,1H3,(H,26,31)(H,27,29)/t13-,18+/m0/s1" +S8W InChIKey InChI 1.03 CAQMRKQVHMXQJL-SCLBCKFNSA-N +S8W SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1[C@@H]5C[C@H]5CN" +S8W SMILES CACTVS 3.385 "CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1[CH]5C[CH]5CN" +S8W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1cc(ccc1[C@@H]2C[C@H]2CN)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5" +S8W SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1cc(ccc1C2CC2CN)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -S8W acedrg 243 "dictionary generator" -S8W acedrg_database 11 "data source" -S8W rdkit 2017.03.2 "Chemoinformatics tool" -S8W refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +S8W acedrg 326 "dictionary generator" +S8W acedrg_database 12 "data source" +S8W rdkit 2023.03.3 "Chemoinformatics tool" +S8W servalcat 0.4.120 'optimization tool' diff --git a/s/S8Z.cif b/s/S8Z.cif index bee19ab9c..7b7034c28 100644 --- a/s/S8Z.cif +++ b/s/S8Z.cif @@ -7,138 +7,197 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -S8Z S8Z (8R)-8-[4-(DIFLUOROMETHOXY)PHENYL]-3,3-DIFLUORO-8-[3-(3-METHOXYPROP-1-YN-1-YL)PHENYL]-2,3,4,8-TETRAHYDROIMIDAZO[1,5-A]PYRIMIDIN-6-AMINE NON-POLYMER 53 33 . +S8Z S8Z "(8R)-8-[4-(DIFLUOROMETHOXY)PHENYL]-3,3-DIFLUORO-8-[3-(3-METHOXYPROP-1-YN-1-YL)PHENYL]-2,3,4,8-TETRAHYDROIMIDAZO[1,5-A]PYRIMIDIN-6-AMINE" NON-POLYMER 53 33 . data_comp_S8Z loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -S8Z C1 C CH3 0 0.921 -2.742 -18.398 -S8Z O2 O O2 0 1.991 -3.664 -18.621 -S8Z C3 C CH2 0 2.325 -3.847 -19.990 -S8Z C4 C CSP 0 3.280 -2.824 -20.423 -S8Z C5 C CSP 0 4.041 -1.977 -20.776 -S8Z C6 C CR6 0 5.009 -0.996 -21.194 -S8Z C7 C CR16 0 6.070 -1.366 -22.025 -S8Z C8 C CR16 0 6.995 -0.423 -22.423 -S8Z C9 C CR16 0 6.878 0.896 -22.003 -S8Z C10 C CR6 0 5.827 1.295 -21.173 -S8Z C11 C CR16 0 4.895 0.331 -20.772 -S8Z C12 C CT 0 5.732 2.761 -20.726 -S8Z C13 C CR56 0 6.820 3.065 -19.681 -S8Z N14 N NRD6 0 8.082 3.012 -19.858 -S8Z C15 C CH2 0 8.945 3.321 -18.697 -S8Z C16 C CT 0 8.327 4.286 -17.711 -S8Z C17 C CH2 0 6.905 3.898 -17.359 -S8Z N18 N NT 0 6.180 3.444 -18.552 -S8Z C19 C CR5 0 4.826 3.416 -18.737 -S8Z N20 N NRD5 0 4.500 3.033 -19.940 -S8Z N21 N NH2 0 3.906 3.732 -17.811 -S8Z F22 F F 0 8.332 5.553 -18.250 -S8Z F23 F F 0 9.088 4.317 -16.565 -S8Z C24 C CR6 0 5.685 3.750 -21.903 -S8Z C25 C CR16 0 4.931 3.462 -23.045 -S8Z C26 C CR16 0 4.868 4.353 -24.109 -S8Z C27 C CR6 0 5.553 5.565 -24.050 -S8Z C28 C CR16 0 6.292 5.871 -22.915 -S8Z C29 C CR16 0 6.352 4.978 -21.854 -S8Z O30 O O2 0 5.573 6.538 -25.020 -S8Z C31 C CH1 0 5.113 6.318 -26.271 -S8Z F32 F F 0 5.281 7.438 -26.986 -S8Z F33 F F 0 5.901 5.416 -26.872 -S8Z H11C H H 0 0.796 -2.620 -17.442 -S8Z H12C H H 0 0.104 -3.092 -18.788 -S8Z H13C H H 0 1.135 -1.888 -18.806 -S8Z H31C H H 0 1.514 -3.796 -20.546 -S8Z H32C H H 0 2.726 -4.739 -20.110 -S8Z H7 H H 0 6.154 -2.258 -22.313 -S8Z H8 H H 0 7.706 -0.673 -22.981 -S8Z H9 H H 0 7.514 1.525 -22.281 -S8Z H11 H H 0 4.175 0.575 -20.209 -S8Z H151 H H 0 9.788 3.695 -19.025 -S8Z H152 H H 0 9.159 2.485 -18.234 -S8Z H171 H H 0 6.445 4.671 -16.969 -S8Z H172 H H 0 6.921 3.182 -16.690 -S8Z H211 H H 0 3.061 3.691 -18.009 -S8Z H212 H H 0 4.149 3.977 -17.015 -S8Z H25 H H 0 4.460 2.647 -23.106 -S8Z H26 H H 0 4.360 4.130 -24.871 -S8Z H28 H H 0 6.757 6.690 -22.865 -S8Z H29 H H 0 6.862 5.211 -21.098 -S8Z H31 H H 0 4.170 6.032 -26.278 +S8Z C1 C1 C CH3 0 7.524 3.464 0.052 +S8Z O2 O2 O O2 0 6.121 3.780 0.080 +S8Z C3 C3 C CH2 0 5.358 3.286 -1.030 +S8Z C4 C4 C CSP 0 4.498 2.170 -0.623 +S8Z C5 C5 C CSP 0 3.793 1.265 -0.291 +S8Z C6 C6 C CR6 0 2.948 0.167 0.123 +S8Z C7 C7 C CR16 0 3.487 -0.898 0.836 +S8Z C8 C8 C CR16 0 2.676 -1.940 1.228 +S8Z C9 C9 C CR16 0 1.324 -1.936 0.918 +S8Z C10 C10 C CR6 0 0.751 -0.883 0.208 +S8Z C11 C11 C CR16 0 1.579 0.165 -0.188 +S8Z C12 C12 C CT 0 -0.742 -0.844 -0.159 +S8Z C13 C13 C CR56 0 -1.623 -2.081 0.167 +S8Z N14 N14 N N20 0 -1.980 -2.449 1.335 +S8Z C15 C15 C CH2 0 -2.826 -3.651 1.502 +S8Z C16 C16 C CT 0 -2.761 -4.629 0.334 +S8Z C17 C17 C CH2 0 -2.750 -3.958 -1.024 +S8Z N18 N18 N NH0 0 -1.945 -2.722 -0.998 +S8Z C19 C19 C CR5 0 -1.413 -2.024 -2.044 +S8Z N20 N20 N N20 0 -0.743 -0.975 -1.638 +S8Z N21 N21 N NH2 0 -1.501 -2.287 -3.346 +S8Z F22 F22 F F 0 -3.837 -5.476 0.399 +S8Z F23 F23 F F 0 -1.632 -5.395 0.456 +S8Z C24 C24 C CR6 0 -1.490 0.407 0.334 +S8Z C25 C25 C CR16 0 -2.323 1.156 -0.491 +S8Z C26 C26 C CR16 0 -2.993 2.272 -0.017 +S8Z C27 C27 C CR6 0 -2.853 2.663 1.313 +S8Z C28 C28 C CR16 0 -2.035 1.918 2.144 +S8Z C29 C29 C CR16 0 -1.370 0.802 1.662 +S8Z O30 O30 O O 0 -3.430 3.742 1.997 +S8Z C31 C31 C CH1 0 -4.278 4.617 1.404 +S8Z F32 F32 F F 0 -3.588 5.398 0.564 +S8Z F33 F33 F F 0 -4.740 5.448 2.345 +S8Z H11C H11C H H 0 7.949 3.826 0.843 +S8Z H12C H12C H H 0 7.936 3.860 -0.732 +S8Z H13C H13C H H 0 7.647 2.502 0.043 +S8Z H31C H31C H H 0 5.954 2.990 -1.753 +S8Z H32C H32C H H 0 4.800 4.011 -1.380 +S8Z H7 H7 H H 0 4.406 -0.907 1.050 +S8Z H8 H8 H H 0 3.040 -2.658 1.709 +S8Z H9 H9 H H 0 0.787 -2.662 1.198 +S8Z H11 H11 H H 0 1.214 0.888 -0.671 +S8Z H151 H151 H H 0 -3.754 -3.362 1.625 +S8Z H152 H152 H H 0 -2.551 -4.113 2.320 +S8Z H171 H171 H H 0 -3.675 -3.743 -1.289 +S8Z H172 H172 H H 0 -2.377 -4.580 -1.691 +S8Z H211 H211 H H 0 -1.124 -1.776 -3.907 +S8Z H212 H212 H H 0 -1.929 -2.957 -3.630 +S8Z H25 H25 H H 0 -2.433 0.912 -1.393 +S8Z H26 H26 H H 0 -3.543 2.762 -0.603 +S8Z H28 H28 H H 0 -1.931 2.170 3.046 +S8Z H29 H29 H H 0 -0.818 0.311 2.247 +S8Z H31 H31 H H 0 -5.018 4.161 0.942 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +S8Z C1 C(OC)(H)3 +S8Z O2 O(CCHH)(CH3) +S8Z C3 C(CC)(OC)(H)2 +S8Z C4 C(CC[6a])(CHHO) +S8Z C5 C(C[6a]C[6a]2)(CC) +S8Z C6 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|C<4>,1|H<1>} +S8Z C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +S8Z C8 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|C<4>} +S8Z C9 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|N<2>,2|H<1>,3|C<3>} +S8Z C10 C[6a](C[5]C[5,6]C[6a]N[5])(C[6a]C[6a]H)2{1|C<2>,1|H<1>,1|N<2>,1|N<3>,4|C<3>} +S8Z C11 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]C)(H){1|N<2>,2|H<1>,3|C<3>} +S8Z C12 C[5](C[5,6]N[5,6]N[6])(C[6a]C[6a]2)2(N[5]C[5]){1|N<3>,2|C<4>,4|C<3>,4|H<1>} +S8Z C13 C[5,6](C[5]C[6a]2N[5])(N[5,6]C[5]C[6])(N[6]C[6]){1|C<4>,1|N<3>,4|C<3>,4|H<1>} +S8Z N14 N[6](C[5,6]N[5,6]C[5])(C[6]C[6]HH){1|C<4>,1|N<2>,2|F<1>,3|C<3>} +S8Z C15 C[6](C[6]C[6]FF)(N[6]C[5,6])(H)2{1|C<4>,1|N<3>,2|H<1>} +S8Z C16 C[6](C[6]N[5,6]HH)(C[6]N[6]HH)(F)2{2|C<3>} +S8Z C17 C[6](N[5,6]C[5,6]C[5])(C[6]C[6]FF)(H)2{1|C<4>,1|N<3>,2|H<1>,2|N<2>} +S8Z N18 N[5,6](C[5,6]C[5]N[6])(C[6]C[6]HH)(C[5]N[5]N){1|C<4>,2|C<3>,2|F<1>} +S8Z C19 C[5](N[5,6]C[5,6]C[6])(N[5]C[5])(NHH){1|C<4>,1|N<2>,2|C<3>,2|H<1>} +S8Z N20 N[5](C[5]C[5,6]C[6a]2)(C[5]N[5,6]N){1|C<4>,1|N<2>,4|C<3>} +S8Z N21 N(C[5]N[5,6]N[5])(H)2 +S8Z F22 F(C[6]C[6]2F) +S8Z F23 F(C[6]C[6]2F) +S8Z C24 C[6a](C[5]C[5,6]C[6a]N[5])(C[6a]C[6a]H)2{1|N<2>,1|N<3>,2|H<1>,4|C<3>} +S8Z C25 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|O<2>,3|C<3>} +S8Z C26 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +S8Z C27 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +S8Z C28 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +S8Z C29 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|O<2>,3|C<3>} +S8Z O30 O(C[6a]C[6a]2)(CFFH) +S8Z C31 C(OC[6a])(F)2(H) +S8Z F32 F(CFHO) +S8Z F33 F(CFHO) +S8Z H11C H(CHHO) +S8Z H12C H(CHHO) +S8Z H13C H(CHHO) +S8Z H31C H(CCHO) +S8Z H32C H(CCHO) +S8Z H7 H(C[6a]C[6a]2) +S8Z H8 H(C[6a]C[6a]2) +S8Z H9 H(C[6a]C[6a]2) +S8Z H11 H(C[6a]C[6a]2) +S8Z H151 H(C[6]C[6]N[6]H) +S8Z H152 H(C[6]C[6]N[6]H) +S8Z H171 H(C[6]N[5,6]C[6]H) +S8Z H172 H(C[6]N[5,6]C[6]H) +S8Z H211 H(NC[5]H) +S8Z H212 H(NC[5]H) +S8Z H25 H(C[6a]C[6a]2) +S8Z H26 H(C[6a]C[6a]2) +S8Z H28 H(C[6a]C[6a]2) +S8Z H29 H(C[6a]C[6a]2) +S8Z H31 H(CFFO) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -S8Z C1 O2 SINGLE n 1.423 0.0198 1.423 0.0198 -S8Z O2 C3 SINGLE n 1.418 0.0110 1.418 0.0110 -S8Z C3 C4 SINGLE n 1.464 0.0100 1.464 0.0100 -S8Z C4 C5 TRIPLE n 1.192 0.0100 1.192 0.0100 -S8Z C5 C6 SINGLE n 1.440 0.0134 1.440 0.0134 -S8Z C6 C7 DOUBLE y 1.395 0.0100 1.395 0.0100 -S8Z C6 C11 SINGLE y 1.394 0.0100 1.394 0.0100 -S8Z C7 C8 SINGLE y 1.377 0.0109 1.377 0.0109 -S8Z C8 C9 DOUBLE y 1.386 0.0100 1.386 0.0100 -S8Z C9 C10 SINGLE y 1.391 0.0100 1.391 0.0100 -S8Z C10 C11 DOUBLE y 1.391 0.0100 1.391 0.0100 -S8Z C10 C12 SINGLE n 1.528 0.0100 1.528 0.0100 -S8Z C12 C13 SINGLE n 1.538 0.0132 1.538 0.0132 -S8Z C12 N20 SINGLE n 1.483 0.0100 1.483 0.0100 -S8Z C12 C24 SINGLE n 1.528 0.0100 1.528 0.0100 -S8Z C13 N14 DOUBLE n 1.270 0.0126 1.270 0.0126 -S8Z C13 N18 SINGLE n 1.356 0.0200 1.356 0.0200 -S8Z N14 C15 SINGLE n 1.474 0.0100 1.474 0.0100 -S8Z C15 C16 SINGLE n 1.508 0.0101 1.508 0.0101 -S8Z C16 C17 SINGLE n 1.513 0.0100 1.513 0.0100 -S8Z C16 F22 SINGLE n 1.376 0.0200 1.376 0.0200 -S8Z C16 F23 SINGLE n 1.376 0.0200 1.376 0.0200 -S8Z C17 N18 SINGLE n 1.463 0.0143 1.463 0.0143 -S8Z N18 C19 SINGLE n 1.368 0.0139 1.368 0.0139 -S8Z C19 N20 DOUBLE n 1.294 0.0200 1.294 0.0200 -S8Z C19 N21 SINGLE n 1.338 0.0187 1.338 0.0187 -S8Z C24 C25 DOUBLE y 1.391 0.0100 1.391 0.0100 -S8Z C24 C29 SINGLE y 1.391 0.0100 1.391 0.0100 -S8Z C25 C26 SINGLE y 1.385 0.0100 1.385 0.0100 -S8Z C26 C27 DOUBLE y 1.386 0.0109 1.386 0.0109 -S8Z C27 C28 SINGLE y 1.386 0.0109 1.386 0.0109 -S8Z C27 O30 SINGLE n 1.369 0.0100 1.369 0.0100 -S8Z C28 C29 DOUBLE y 1.385 0.0100 1.385 0.0100 -S8Z O30 C31 SINGLE n 1.347 0.0121 1.347 0.0121 -S8Z C31 F32 SINGLE n 1.339 0.0165 1.339 0.0165 -S8Z C31 F33 SINGLE n 1.339 0.0165 1.339 0.0165 -S8Z C1 H11C SINGLE n 1.089 0.0100 0.971 0.0146 -S8Z C1 H12C SINGLE n 1.089 0.0100 0.971 0.0146 -S8Z C1 H13C SINGLE n 1.089 0.0100 0.971 0.0146 -S8Z C3 H31C SINGLE n 1.089 0.0100 0.985 0.0100 -S8Z C3 H32C SINGLE n 1.089 0.0100 0.985 0.0100 -S8Z C7 H7 SINGLE n 1.082 0.0130 0.941 0.0168 -S8Z C8 H8 SINGLE n 1.082 0.0130 0.938 0.0101 -S8Z C9 H9 SINGLE n 1.082 0.0130 0.937 0.0100 -S8Z C11 H11 SINGLE n 1.082 0.0130 0.946 0.0100 -S8Z C15 H151 SINGLE n 1.089 0.0100 0.979 0.0123 -S8Z C15 H152 SINGLE n 1.089 0.0100 0.979 0.0123 -S8Z C17 H171 SINGLE n 1.089 0.0100 0.980 0.0104 -S8Z C17 H172 SINGLE n 1.089 0.0100 0.980 0.0104 -S8Z N21 H211 SINGLE n 1.016 0.0100 0.868 0.0200 -S8Z N21 H212 SINGLE n 1.016 0.0100 0.868 0.0200 -S8Z C25 H25 SINGLE n 1.082 0.0130 0.943 0.0164 -S8Z C26 H26 SINGLE n 1.082 0.0130 0.943 0.0169 -S8Z C28 H28 SINGLE n 1.082 0.0130 0.943 0.0169 -S8Z C29 H29 SINGLE n 1.082 0.0130 0.943 0.0164 -S8Z C31 H31 SINGLE n 1.089 0.0100 0.985 0.0104 +S8Z C1 O2 SINGLE n 1.416 0.0200 1.416 0.0200 +S8Z O2 C3 SINGLE n 1.409 0.0200 1.409 0.0200 +S8Z C3 C4 SINGLE n 1.466 0.0100 1.466 0.0100 +S8Z C4 C5 TRIPLE n 1.194 0.0100 1.194 0.0100 +S8Z C5 C6 SINGLE n 1.446 0.0100 1.446 0.0100 +S8Z C6 C7 DOUBLE y 1.392 0.0100 1.392 0.0100 +S8Z C6 C11 SINGLE y 1.403 0.0109 1.403 0.0109 +S8Z C7 C8 SINGLE y 1.380 0.0112 1.380 0.0112 +S8Z C8 C9 DOUBLE y 1.387 0.0101 1.387 0.0101 +S8Z C9 C10 SINGLE y 1.388 0.0100 1.388 0.0100 +S8Z C10 C11 DOUBLE y 1.389 0.0100 1.389 0.0100 +S8Z C10 C12 SINGLE n 1.528 0.0100 1.528 0.0100 +S8Z C12 C13 SINGLE n 1.550 0.0200 1.550 0.0200 +S8Z C12 N20 SINGLE n 1.482 0.0111 1.482 0.0111 +S8Z C12 C24 SINGLE n 1.528 0.0100 1.528 0.0100 +S8Z C13 N14 DOUBLE n 1.271 0.0100 1.271 0.0100 +S8Z C13 N18 SINGLE n 1.357 0.0200 1.357 0.0200 +S8Z N14 C15 SINGLE n 1.475 0.0100 1.475 0.0100 +S8Z C15 C16 SINGLE n 1.508 0.0200 1.508 0.0200 +S8Z C16 C17 SINGLE n 1.509 0.0118 1.509 0.0118 +S8Z C16 F22 SINGLE n 1.371 0.0200 1.371 0.0200 +S8Z C16 F23 SINGLE n 1.371 0.0200 1.371 0.0200 +S8Z C17 N18 SINGLE n 1.467 0.0113 1.467 0.0113 +S8Z N18 C19 SINGLE n 1.360 0.0119 1.360 0.0119 +S8Z C19 N20 DOUBLE n 1.301 0.0200 1.301 0.0200 +S8Z C19 N21 SINGLE n 1.321 0.0167 1.321 0.0167 +S8Z C24 C25 DOUBLE y 1.388 0.0100 1.388 0.0100 +S8Z C24 C29 SINGLE y 1.388 0.0100 1.388 0.0100 +S8Z C25 C26 SINGLE y 1.385 0.0103 1.385 0.0103 +S8Z C26 C27 DOUBLE y 1.385 0.0121 1.385 0.0121 +S8Z C27 C28 SINGLE y 1.385 0.0121 1.385 0.0121 +S8Z C27 O30 SINGLE n 1.393 0.0100 1.393 0.0100 +S8Z C28 C29 DOUBLE y 1.385 0.0103 1.385 0.0103 +S8Z O30 C31 SINGLE n 1.349 0.0114 1.349 0.0114 +S8Z C31 F32 SINGLE n 1.338 0.0158 1.338 0.0158 +S8Z C31 F33 SINGLE n 1.338 0.0158 1.338 0.0158 +S8Z C1 H11C SINGLE n 1.092 0.0100 0.968 0.0164 +S8Z C1 H12C SINGLE n 1.092 0.0100 0.968 0.0164 +S8Z C1 H13C SINGLE n 1.092 0.0100 0.968 0.0164 +S8Z C3 H31C SINGLE n 1.092 0.0100 0.980 0.0185 +S8Z C3 H32C SINGLE n 1.092 0.0100 0.980 0.0185 +S8Z C7 H7 SINGLE n 1.085 0.0150 0.943 0.0163 +S8Z C8 H8 SINGLE n 1.085 0.0150 0.938 0.0100 +S8Z C9 H9 SINGLE n 1.085 0.0150 0.948 0.0200 +S8Z C11 H11 SINGLE n 1.085 0.0150 0.943 0.0100 +S8Z C15 H151 SINGLE n 1.092 0.0100 0.979 0.0142 +S8Z C15 H152 SINGLE n 1.092 0.0100 0.979 0.0142 +S8Z C17 H171 SINGLE n 1.092 0.0100 0.985 0.0100 +S8Z C17 H172 SINGLE n 1.092 0.0100 0.985 0.0100 +S8Z N21 H211 SINGLE n 1.013 0.0120 0.845 0.0200 +S8Z N21 H212 SINGLE n 1.013 0.0120 0.845 0.0200 +S8Z C25 H25 SINGLE n 1.085 0.0150 0.942 0.0158 +S8Z C26 H26 SINGLE n 1.085 0.0150 0.942 0.0174 +S8Z C28 H28 SINGLE n 1.085 0.0150 0.942 0.0174 +S8Z C29 H29 SINGLE n 1.085 0.0150 0.942 0.0158 +S8Z C31 H31 SINGLE n 1.092 0.0100 0.984 0.0100 loop_ _chem_comp_angle.comp_id @@ -147,102 +206,102 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -S8Z O2 C1 H11C 109.470 1.50 -S8Z O2 C1 H12C 109.470 1.50 -S8Z O2 C1 H13C 109.470 1.50 -S8Z H11C C1 H12C 109.532 1.53 -S8Z H11C C1 H13C 109.532 1.53 -S8Z H12C C1 H13C 109.532 1.53 -S8Z C1 O2 C3 113.041 1.50 -S8Z O2 C3 C4 109.984 1.89 -S8Z O2 C3 H31C 109.361 1.50 -S8Z O2 C3 H32C 109.361 1.50 -S8Z C4 C3 H31C 109.370 1.50 -S8Z C4 C3 H32C 109.370 1.50 -S8Z H31C C3 H32C 108.277 1.50 -S8Z C3 C4 C5 180.000 3.00 -S8Z C4 C5 C6 177.148 2.11 -S8Z C5 C6 C7 120.262 1.50 -S8Z C5 C6 C11 120.335 1.50 -S8Z C7 C6 C11 119.402 1.50 -S8Z C6 C7 C8 120.207 1.50 -S8Z C6 C7 H7 119.925 1.50 -S8Z C8 C7 H7 119.868 1.50 -S8Z C7 C8 C9 120.379 1.50 -S8Z C7 C8 H8 119.848 1.50 -S8Z C9 C8 H8 119.773 1.50 -S8Z C8 C9 C10 120.685 1.50 -S8Z C8 C9 H9 119.738 1.50 -S8Z C10 C9 H9 119.575 1.50 -S8Z C9 C10 C11 118.940 1.50 -S8Z C9 C10 C12 120.530 1.79 -S8Z C11 C10 C12 120.530 1.79 -S8Z C6 C11 C10 120.388 1.50 -S8Z C6 C11 H11 119.939 1.50 -S8Z C10 C11 H11 119.673 1.50 -S8Z C10 C12 C13 114.391 2.21 -S8Z C10 C12 N20 110.227 2.19 -S8Z C10 C12 C24 112.999 2.57 -S8Z C13 C12 N20 104.364 2.32 -S8Z C13 C12 C24 114.391 2.21 -S8Z N20 C12 C24 110.227 2.19 -S8Z C12 C13 N14 125.717 2.20 -S8Z C12 C13 N18 107.864 1.50 -S8Z N14 C13 N18 126.419 1.50 -S8Z C13 N14 C15 115.911 1.50 -S8Z N14 C15 C16 112.935 1.50 -S8Z N14 C15 H151 108.997 1.50 -S8Z N14 C15 H152 108.997 1.50 -S8Z C16 C15 H151 109.406 1.50 -S8Z C16 C15 H152 109.406 1.50 -S8Z H151 C15 H152 107.615 1.50 -S8Z C15 C16 C17 110.903 1.58 -S8Z C15 C16 F22 108.720 1.50 -S8Z C15 C16 F23 108.720 1.50 -S8Z C17 C16 F22 108.720 1.50 -S8Z C17 C16 F23 108.720 1.50 -S8Z F22 C16 F23 106.934 1.73 -S8Z C16 C17 N18 109.855 2.27 -S8Z C16 C17 H171 109.401 1.50 -S8Z C16 C17 H172 109.401 1.50 -S8Z N18 C17 H171 109.723 1.50 -S8Z N18 C17 H172 109.723 1.50 -S8Z H171 C17 H172 108.274 1.50 -S8Z C13 N18 C17 121.140 1.50 -S8Z C13 N18 C19 112.286 2.74 -S8Z C17 N18 C19 122.418 2.47 -S8Z N18 C19 N20 113.624 2.62 -S8Z N18 C19 N21 124.008 2.40 -S8Z N20 C19 N21 122.368 2.18 -S8Z C12 N20 C19 107.937 1.96 -S8Z C19 N21 H211 119.971 2.47 -S8Z C19 N21 H212 119.971 2.47 -S8Z H211 N21 H212 120.058 2.09 -S8Z C12 C24 C25 120.535 1.79 -S8Z C12 C24 C29 120.535 1.79 -S8Z C25 C24 C29 118.930 1.50 -S8Z C24 C25 C26 120.673 1.50 -S8Z C24 C25 H25 119.790 1.50 -S8Z C26 C25 H25 119.537 1.50 -S8Z C25 C26 C27 119.892 1.50 -S8Z C25 C26 H26 120.048 1.50 -S8Z C27 C26 H26 120.060 1.50 -S8Z C26 C27 C28 119.940 1.50 -S8Z C26 C27 O30 120.030 3.00 -S8Z C28 C27 O30 120.030 3.00 -S8Z C27 C28 C29 119.892 1.50 -S8Z C27 C28 H28 120.060 1.50 -S8Z C29 C28 H28 120.048 1.50 -S8Z C24 C29 C28 120.673 1.50 -S8Z C24 C29 H29 119.790 1.50 -S8Z C28 C29 H29 119.537 1.50 -S8Z C27 O30 C31 116.103 2.19 -S8Z O30 C31 F32 108.585 1.50 -S8Z O30 C31 F33 108.585 1.50 -S8Z O30 C31 H31 112.110 1.50 -S8Z F32 C31 F33 104.663 1.50 -S8Z F32 C31 H31 111.255 1.50 -S8Z F33 C31 H31 111.255 1.50 +S8Z O2 C1 H11C 109.428 1.50 +S8Z O2 C1 H12C 109.428 1.50 +S8Z O2 C1 H13C 109.428 1.50 +S8Z H11C C1 H12C 109.526 2.98 +S8Z H11C C1 H13C 109.526 2.98 +S8Z H12C C1 H13C 109.526 2.98 +S8Z C1 O2 C3 112.073 1.50 +S8Z O2 C3 C4 111.828 3.00 +S8Z O2 C3 H31C 109.377 1.50 +S8Z O2 C3 H32C 109.377 1.50 +S8Z C4 C3 H31C 109.612 1.50 +S8Z C4 C3 H32C 109.612 1.50 +S8Z H31C C3 H32C 108.267 1.56 +S8Z C3 C4 C5 180.000 3.00 +S8Z C4 C5 C6 180.000 3.00 +S8Z C5 C6 C7 120.250 1.50 +S8Z C5 C6 C11 120.277 1.67 +S8Z C7 C6 C11 119.473 1.50 +S8Z C6 C7 C8 120.004 1.50 +S8Z C6 C7 H7 120.019 1.50 +S8Z C8 C7 H7 119.978 1.50 +S8Z C7 C8 C9 120.465 1.50 +S8Z C7 C8 H8 119.799 1.50 +S8Z C9 C8 H8 119.736 1.50 +S8Z C8 C9 C10 120.602 1.50 +S8Z C8 C9 H9 119.779 1.50 +S8Z C10 C9 H9 119.620 1.50 +S8Z C9 C10 C11 118.800 1.50 +S8Z C9 C10 C12 120.600 2.82 +S8Z C11 C10 C12 120.600 2.82 +S8Z C6 C11 C10 120.657 1.50 +S8Z C6 C11 H11 119.648 1.50 +S8Z C10 C11 H11 119.695 1.50 +S8Z C10 C12 C13 113.990 3.00 +S8Z C10 C12 N20 109.449 3.00 +S8Z C10 C12 C24 112.499 3.00 +S8Z C13 C12 N20 104.490 3.00 +S8Z C13 C12 C24 113.990 3.00 +S8Z N20 C12 C24 109.449 3.00 +S8Z C12 C13 N14 124.099 3.00 +S8Z C12 C13 N18 110.810 3.00 +S8Z N14 C13 N18 125.091 3.00 +S8Z C13 N14 C15 116.596 3.00 +S8Z N14 C15 C16 112.330 3.00 +S8Z N14 C15 H151 108.803 1.50 +S8Z N14 C15 H152 108.803 1.50 +S8Z C16 C15 H151 109.400 1.68 +S8Z C16 C15 H152 109.400 1.68 +S8Z H151 C15 H152 107.843 1.50 +S8Z C15 C16 C17 110.850 2.70 +S8Z C15 C16 F22 108.803 2.44 +S8Z C15 C16 F23 108.803 2.44 +S8Z C17 C16 F22 108.657 1.55 +S8Z C17 C16 F23 108.657 1.55 +S8Z F22 C16 F23 107.123 2.07 +S8Z C16 C17 N18 110.050 1.50 +S8Z C16 C17 H171 109.395 1.50 +S8Z C16 C17 H172 109.395 1.50 +S8Z N18 C17 H171 109.594 1.50 +S8Z N18 C17 H172 109.594 1.50 +S8Z H171 C17 H172 108.291 1.50 +S8Z C13 N18 C17 123.921 3.00 +S8Z C13 N18 C19 110.880 3.00 +S8Z C17 N18 C19 125.199 3.00 +S8Z N18 C19 N20 112.290 3.00 +S8Z N18 C19 N21 125.157 3.00 +S8Z N20 C19 N21 122.549 3.00 +S8Z C12 N20 C19 108.128 3.00 +S8Z C19 N21 H211 119.878 3.00 +S8Z C19 N21 H212 119.878 3.00 +S8Z H211 N21 H212 120.244 3.00 +S8Z C12 C24 C25 120.564 2.82 +S8Z C12 C24 C29 120.564 2.82 +S8Z C25 C24 C29 118.873 1.50 +S8Z C24 C25 C26 120.675 1.50 +S8Z C24 C25 H25 119.793 1.50 +S8Z C26 C25 H25 119.532 1.50 +S8Z C25 C26 C27 119.912 1.50 +S8Z C25 C26 H26 120.042 1.50 +S8Z C27 C26 H26 120.046 1.50 +S8Z C26 C27 C28 119.953 1.50 +S8Z C26 C27 O30 120.023 3.00 +S8Z C28 C27 O30 120.023 3.00 +S8Z C27 C28 C29 119.912 1.50 +S8Z C27 C28 H28 120.046 1.50 +S8Z C29 C28 H28 120.042 1.50 +S8Z C24 C29 C28 120.675 1.50 +S8Z C24 C29 H29 119.793 1.50 +S8Z C28 C29 H29 119.532 1.50 +S8Z C27 O30 C31 118.377 1.50 +S8Z O30 C31 F32 108.497 2.94 +S8Z O30 C31 F33 108.497 2.94 +S8Z O30 C31 H31 111.876 1.70 +S8Z F32 C31 F33 105.199 2.30 +S8Z F32 C31 H31 111.208 1.50 +S8Z F33 C31 H31 111.208 1.50 loop_ _chem_comp_tor.comp_id @@ -254,38 +313,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -S8Z sp3_sp3_19 H11C C1 O2 C3 180.000 10.0 3 -S8Z sp2_sp3_5 N14 C13 C12 C10 -60.000 10.0 6 -S8Z sp2_sp3_23 C19 N20 C12 C10 120.000 10.0 6 -S8Z sp2_sp3_25 C25 C24 C12 C10 150.000 10.0 6 -S8Z sp2_sp2_12 C12 C13 N14 C15 180.000 5.0 2 -S8Z sp2_sp2_2 C12 C13 N18 C17 180.000 5.0 2 -S8Z sp2_sp3_7 C13 N14 C15 C16 0.000 10.0 6 -S8Z sp3_sp3_2 N14 C15 C16 F22 180.000 10.0 3 -S8Z sp3_sp3_16 F22 C16 C17 N18 60.000 10.0 3 -S8Z sp2_sp3_10 C13 N18 C17 C16 0.000 10.0 6 -S8Z sp2_sp2_7 N21 C19 N18 C13 180.000 5.0 2 -S8Z sp2_sp2_10 N21 C19 N20 C12 180.000 5.0 2 -S8Z sp2_sp2_13 N18 C19 N21 H211 180.000 5.0 2 -S8Z sp3_sp3_22 C4 C3 O2 C1 180.000 10.0 3 -S8Z const_23 C12 C24 C25 C26 180.000 10.0 2 -S8Z const_47 C12 C24 C29 C28 180.000 10.0 2 -S8Z const_25 C24 C25 C26 C27 0.000 10.0 2 -S8Z const_30 C25 C26 C27 O30 180.000 10.0 2 -S8Z const_35 O30 C27 C28 C29 180.000 10.0 2 -S8Z sp2_sp2_17 C26 C27 O30 C31 180.000 5.0 2 -S8Z const_37 C27 C28 C29 C24 0.000 10.0 2 -S8Z sp3_sp3_28 F32 C31 O30 C27 180.000 10.0 3 -S8Z sp3_sp3_25 C5 C4 C3 O2 180.000 10.0 3 -S8Z other_tor_1 C3 C4 C5 C6 180.000 10.0 1 -S8Z other_tor_2 C4 C5 C6 C7 90.000 10.0 1 -S8Z const_42 C10 C11 C6 C5 180.000 10.0 2 -S8Z const_sp2_sp2_3 C5 C6 C7 C8 180.000 5.0 2 -S8Z const_sp2_sp2_5 C6 C7 C8 C9 0.000 5.0 2 -S8Z const_sp2_sp2_9 C7 C8 C9 C10 0.000 5.0 2 -S8Z const_13 C11 C10 C9 C8 0.000 10.0 2 -S8Z const_17 C9 C10 C11 C6 0.000 10.0 2 -S8Z sp2_sp3_16 C9 C10 C12 C13 150.000 10.0 6 +S8Z sp3_sp3_1 H11C C1 O2 C3 180.000 10.0 3 +S8Z sp2_sp3_1 N14 C13 C12 C10 -60.000 20.0 6 +S8Z sp2_sp3_2 C19 N20 C12 C10 120.000 20.0 6 +S8Z sp2_sp3_3 C25 C24 C12 C10 150.000 20.0 6 +S8Z sp2_sp2_1 C12 C13 N14 C15 180.000 5.0 1 +S8Z sp2_sp2_2 C12 C13 N18 C17 180.000 5.0 1 +S8Z sp2_sp3_4 C13 N14 C15 C16 0.000 20.0 6 +S8Z sp3_sp3_2 N14 C15 C16 F22 180.000 10.0 3 +S8Z sp3_sp3_3 F22 C16 C17 N18 60.000 10.0 3 +S8Z sp2_sp3_5 C13 N18 C17 C16 0.000 20.0 6 +S8Z sp2_sp2_3 N21 C19 N18 C13 180.000 5.0 1 +S8Z sp2_sp2_4 N21 C19 N20 C12 180.000 5.0 1 +S8Z sp2_sp2_5 N18 C19 N21 H211 180.000 5.0 2 +S8Z sp3_sp3_4 C4 C3 O2 C1 180.000 10.0 3 +S8Z const_0 C12 C24 C25 C26 180.000 0.0 1 +S8Z const_1 C12 C24 C29 C28 180.000 0.0 1 +S8Z const_2 C24 C25 C26 C27 0.000 0.0 1 +S8Z const_3 C25 C26 C27 O30 180.000 0.0 1 +S8Z const_4 O30 C27 C28 C29 180.000 0.0 1 +S8Z sp2_sp2_6 C26 C27 O30 C31 180.000 5.0 2 +S8Z const_5 C27 C28 C29 C24 0.000 0.0 1 +S8Z sp2_sp3_6 F32 C31 O30 C27 180.000 20.0 3 +S8Z const_6 C10 C11 C6 C5 180.000 0.0 1 +S8Z const_7 C5 C6 C7 C8 180.000 0.0 1 +S8Z const_8 C6 C7 C8 C9 0.000 0.0 1 +S8Z const_9 C7 C8 C9 C10 0.000 0.0 1 +S8Z const_10 C11 C10 C9 C8 0.000 0.0 1 +S8Z const_11 C9 C10 C11 C6 0.000 0.0 1 +S8Z sp2_sp3_7 C9 C10 C12 C13 150.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -304,42 +360,75 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -S8Z plan-1 C10 0.020 -S8Z plan-1 C11 0.020 -S8Z plan-1 C12 0.020 -S8Z plan-1 C5 0.020 -S8Z plan-1 C6 0.020 -S8Z plan-1 C7 0.020 -S8Z plan-1 C8 0.020 -S8Z plan-1 C9 0.020 -S8Z plan-1 H11 0.020 -S8Z plan-1 H7 0.020 -S8Z plan-1 H8 0.020 -S8Z plan-1 H9 0.020 -S8Z plan-2 C12 0.020 -S8Z plan-2 C24 0.020 -S8Z plan-2 C25 0.020 -S8Z plan-2 C26 0.020 -S8Z plan-2 C27 0.020 -S8Z plan-2 C28 0.020 -S8Z plan-2 C29 0.020 -S8Z plan-2 H25 0.020 -S8Z plan-2 H26 0.020 -S8Z plan-2 H28 0.020 -S8Z plan-2 H29 0.020 -S8Z plan-2 O30 0.020 -S8Z plan-3 C12 0.020 -S8Z plan-3 C13 0.020 -S8Z plan-3 N14 0.020 -S8Z plan-3 N18 0.020 -S8Z plan-4 C19 0.020 -S8Z plan-4 N18 0.020 -S8Z plan-4 N20 0.020 -S8Z plan-4 N21 0.020 -S8Z plan-5 C19 0.020 -S8Z plan-5 H211 0.020 -S8Z plan-5 H212 0.020 -S8Z plan-5 N21 0.020 +S8Z plan-1 C10 0.020 +S8Z plan-1 C11 0.020 +S8Z plan-1 C12 0.020 +S8Z plan-1 C5 0.020 +S8Z plan-1 C6 0.020 +S8Z plan-1 C7 0.020 +S8Z plan-1 C8 0.020 +S8Z plan-1 C9 0.020 +S8Z plan-1 H11 0.020 +S8Z plan-1 H7 0.020 +S8Z plan-1 H8 0.020 +S8Z plan-1 H9 0.020 +S8Z plan-2 C12 0.020 +S8Z plan-2 C24 0.020 +S8Z plan-2 C25 0.020 +S8Z plan-2 C26 0.020 +S8Z plan-2 C27 0.020 +S8Z plan-2 C28 0.020 +S8Z plan-2 C29 0.020 +S8Z plan-2 H25 0.020 +S8Z plan-2 H26 0.020 +S8Z plan-2 H28 0.020 +S8Z plan-2 H29 0.020 +S8Z plan-2 O30 0.020 +S8Z plan-3 C12 0.020 +S8Z plan-3 C13 0.020 +S8Z plan-3 N14 0.020 +S8Z plan-3 N18 0.020 +S8Z plan-4 C13 0.020 +S8Z plan-4 C17 0.020 +S8Z plan-4 C19 0.020 +S8Z plan-4 N18 0.020 +S8Z plan-5 C19 0.020 +S8Z plan-5 N18 0.020 +S8Z plan-5 N20 0.020 +S8Z plan-5 N21 0.020 +S8Z plan-6 C19 0.020 +S8Z plan-6 H211 0.020 +S8Z plan-6 H212 0.020 +S8Z plan-6 N21 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +S8Z ring-1 C6 YES +S8Z ring-1 C7 YES +S8Z ring-1 C8 YES +S8Z ring-1 C9 YES +S8Z ring-1 C10 YES +S8Z ring-1 C11 YES +S8Z ring-2 C12 NO +S8Z ring-2 C13 NO +S8Z ring-2 N18 NO +S8Z ring-2 C19 NO +S8Z ring-2 N20 NO +S8Z ring-3 C13 NO +S8Z ring-3 N14 NO +S8Z ring-3 C15 NO +S8Z ring-3 C16 NO +S8Z ring-3 C17 NO +S8Z ring-3 N18 NO +S8Z ring-4 C24 YES +S8Z ring-4 C25 YES +S8Z ring-4 C26 YES +S8Z ring-4 C27 YES +S8Z ring-4 C28 YES +S8Z ring-4 C29 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -347,20 +436,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -S8Z SMILES ACDLabs 12.01 FC(F)Oc1ccc(cc1)C3(N=C(N)N2C3=NCC(F)(F)C2)c4cccc(C#CCOC)c4 -S8Z InChI InChI 1.03 InChI=1S/C23H20F4N4O2/c1-32-11-3-5-15-4-2-6-17(12-15)23(16-7-9-18(10-8-16)33-20(24)25)19-29-13-22(26,27)14-31(19)21(28)30-23/h2,4,6-10,12,20H,11,13-14H2,1H3,(H2,28,30)/t23-/m1/s1 -S8Z InChIKey InChI 1.03 DOQWIXXNZSOWDD-HSZRJFAPSA-N -S8Z SMILES_CANONICAL CACTVS 3.385 COCC#Cc1cccc(c1)[C@]2(N=C(N)N3CC(F)(F)CN=C23)c4ccc(OC(F)F)cc4 -S8Z SMILES CACTVS 3.385 COCC#Cc1cccc(c1)[C]2(N=C(N)N3CC(F)(F)CN=C23)c4ccc(OC(F)F)cc4 -S8Z SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 COCC#Cc1cccc(c1)[C@@]2(C3=NCC(CN3C(=N2)N)(F)F)c4ccc(cc4)OC(F)F -S8Z SMILES "OpenEye OEToolkits" 1.9.2 COCC#Cc1cccc(c1)C2(C3=NCC(CN3C(=N2)N)(F)F)c4ccc(cc4)OC(F)F +S8Z SMILES ACDLabs 12.01 "FC(F)Oc1ccc(cc1)C3(N=C(N)N2C3=NCC(F)(F)C2)c4cccc(C#CCOC)c4" +S8Z InChI InChI 1.03 "InChI=1S/C23H20F4N4O2/c1-32-11-3-5-15-4-2-6-17(12-15)23(16-7-9-18(10-8-16)33-20(24)25)19-29-13-22(26,27)14-31(19)21(28)30-23/h2,4,6-10,12,20H,11,13-14H2,1H3,(H2,28,30)/t23-/m1/s1" +S8Z InChIKey InChI 1.03 DOQWIXXNZSOWDD-HSZRJFAPSA-N +S8Z SMILES_CANONICAL CACTVS 3.385 "COCC#Cc1cccc(c1)[C@]2(N=C(N)N3CC(F)(F)CN=C23)c4ccc(OC(F)F)cc4" +S8Z SMILES CACTVS 3.385 "COCC#Cc1cccc(c1)[C]2(N=C(N)N3CC(F)(F)CN=C23)c4ccc(OC(F)F)cc4" +S8Z SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COCC#Cc1cccc(c1)[C@@]2(C3=NCC(CN3C(=N2)N)(F)F)c4ccc(cc4)OC(F)F" +S8Z SMILES "OpenEye OEToolkits" 1.9.2 "COCC#Cc1cccc(c1)C2(C3=NCC(CN3C(=N2)N)(F)F)c4ccc(cc4)OC(F)F" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -S8Z acedrg 243 "dictionary generator" -S8Z acedrg_database 11 "data source" -S8Z rdkit 2017.03.2 "Chemoinformatics tool" -S8Z refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +S8Z acedrg 326 "dictionary generator" +S8Z acedrg_database 12 "data source" +S8Z rdkit 2023.03.3 "Chemoinformatics tool" +S8Z servalcat 0.4.120 'optimization tool' diff --git a/s/S92.cif b/s/S92.cif index e9443486c..4935d3aaa 100644 --- a/s/S92.cif +++ b/s/S92.cif @@ -7,156 +7,223 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -S92 S92 7-(cyclopropylamino)-5-(5-(6-oxo-1,6-dihydropyridin-3-yl)-1-(2-(piperidin-1-yl)ethyl)-1H-1,2,3-triazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile NON-POLYMER 61 35 . +S92 S92 "7-(cyclopropylamino)-5-(5-(6-oxo-1,6-dihydropyridin-3-yl)-1-(2-(piperidin-1-yl)ethyl)-1H-1,2,3-triazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile" NON-POLYMER 61 35 . data_comp_S92 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -S92 C1 C CR16 0 -16.283 65.204 -3.917 -S92 C2 C CR6 0 -16.396 66.475 -3.428 -S92 C3 C CR16 0 -16.274 67.562 -4.298 -S92 N6 N NT 0 -21.279 68.824 -2.845 -S92 C7 C CH2 0 -14.448 65.734 -1.098 -S92 C8 C CH2 0 -14.410 64.303 -0.596 -S92 C9 C CH2 0 -13.678 64.529 1.718 -S92 C10 C CH2 0 -14.101 64.451 3.173 -S92 C11 C CH2 0 -14.591 63.060 3.527 -S92 C12 C CH2 0 -15.659 62.610 2.548 -S92 C13 C CH2 0 -15.187 62.756 1.113 -S92 C14 C CR6 0 -18.987 67.788 -1.831 -S92 C15 C CR16 0 -19.771 68.674 -1.042 -S92 C16 C CR6 0 -20.951 69.212 -1.561 -S92 C19 C CH2 0 -20.468 71.664 0.545 -S92 C20 C CR15 0 -22.244 68.591 -4.731 -S92 C21 C CR5 0 -21.092 67.811 -4.786 -S92 C22 C CSP 0 -20.631 67.012 -5.865 -S92 N8 N NSP 0 -20.254 66.393 -6.757 -S92 N7 N NRD5 0 -22.369 69.210 -3.569 -S92 C23 C CR56 0 -20.479 67.979 -3.555 -S92 N5 N NH1 0 -21.781 70.060 -0.891 -S92 C17 C CH1 0 -21.505 70.601 0.427 -S92 C18 C CH2 0 -21.906 72.007 0.713 -S92 N9 N NRD6 0 -19.331 67.431 -3.101 -S92 C6 C CR5 0 -17.740 67.227 -1.312 -S92 N1 N NRD5 0 -17.462 67.187 0.026 -S92 N2 N NRD5 0 -16.274 66.651 0.213 -S92 N3 N NT 0 -15.771 66.336 -1.005 -S92 C5 C CR5 0 -16.658 66.695 -1.991 -S92 N N NR6 0 -16.043 65.013 -5.268 -S92 C4 C CR16 0 -16.034 67.358 -5.646 -S92 C C CR6 0 -15.910 66.036 -6.172 -S92 O O O 0 -15.691 65.759 -7.385 -S92 N4 N NT 0 -14.773 64.136 0.820 -S92 H1 H H 0 -16.365 64.454 -3.345 -S92 H3 H H 0 -16.353 68.440 -3.968 -S92 H4 H H 0 -14.153 65.750 -2.029 -S92 H5 H H 0 -13.822 66.278 -0.581 -S92 H6 H H 0 -13.518 63.964 -0.744 -S92 H7 H H 0 -15.011 63.790 -1.152 -S92 H8 H H 0 -13.400 65.438 1.515 -S92 H9 H H 0 -12.916 63.941 1.571 -S92 H10 H H 0 -13.340 64.684 3.746 -S92 H11 H H 0 -14.816 65.101 3.339 -S92 H12 H H 0 -14.959 63.062 4.436 -S92 H13 H H 0 -13.839 62.431 3.505 -S92 H14 H H 0 -16.468 63.147 2.679 -S92 H15 H H 0 -15.886 61.673 2.721 -S92 H16 H H 0 -15.907 62.499 0.512 -S92 H17 H H 0 -14.436 62.157 0.957 -S92 H18 H H 0 -19.496 68.895 -0.174 -S92 H19 H H 0 -19.904 71.661 1.343 -S92 H20 H H 0 -20.024 71.956 -0.275 -S92 H21 H H 0 -22.870 68.677 -5.432 -S92 H23 H H 0 -22.525 70.282 -1.292 -S92 H24 H H 0 -21.569 69.964 1.177 -S92 H25 H H 0 -22.341 72.509 -0.003 -S92 H26 H H 0 -22.222 72.214 1.614 -S92 H2 H H 0 -15.967 64.168 -5.582 -S92 H27 H H 0 -15.950 68.103 -6.230 +S92 C1 C1 C CR16 0 -15.937 65.234 -3.941 +S92 C2 C2 C CR6 0 -16.319 66.474 -3.429 +S92 C3 C3 C CR16 0 -16.594 67.487 -4.347 +S92 N6 N1 N NH0 0 -21.278 68.878 -2.775 +S92 C7 C4 C CH2 0 -14.343 65.787 -0.997 +S92 C8 C5 C CH2 0 -14.351 64.310 -0.584 +S92 C9 C6 C CH2 0 -13.478 64.197 1.756 +S92 C10 C7 C CH2 0 -13.898 64.147 3.223 +S92 C11 C8 C CH2 0 -14.726 62.903 3.530 +S92 C12 C9 C CH2 0 -15.898 62.762 2.564 +S92 C13 C10 C CH2 0 -15.457 62.857 1.105 +S92 C14 C11 C CR6 0 -18.926 67.854 -1.786 +S92 C15 C12 C CR16 0 -19.708 68.706 -0.990 +S92 C16 C13 C CR6 0 -20.905 69.231 -1.486 +S92 C19 C14 C CH2 0 -20.744 71.735 0.735 +S92 C20 C15 C CR15 0 -22.270 68.628 -4.722 +S92 C21 C16 C CR5 0 -21.136 67.876 -4.761 +S92 C22 C17 C CSP 0 -20.669 67.081 -5.843 +S92 N8 N2 N NSP 0 -20.293 66.444 -6.714 +S92 N7 N3 N N20 0 -22.374 69.240 -3.535 +S92 C23 C18 C CR56 0 -20.504 68.035 -3.522 +S92 N5 N4 N NH1 0 -21.792 70.089 -0.839 +S92 C17 C19 C CH1 0 -21.679 70.619 0.489 +S92 C18 C20 C CH2 0 -22.205 71.970 0.772 +S92 N9 N5 N N20 0 -19.357 67.529 -3.015 +S92 C6 C21 C CR5 0 -17.625 67.334 -1.335 +S92 N1 N6 N N20 0 -17.369 67.306 -0.008 +S92 N2 N7 N N20 0 -16.192 66.778 0.208 +S92 N3 N8 N NH0 0 -15.682 66.396 -0.983 +S92 C5 C22 C CR5 0 -16.589 66.668 -1.981 +S92 N N9 N NH1 0 -15.734 65.067 -5.269 +S92 C4 C23 C CR16 0 -16.379 67.300 -5.697 +S92 C C24 C CR6 0 -15.939 66.046 -6.200 +S92 O O1 O O 0 -15.730 65.787 -7.418 +S92 N4 N10 N N30 0 -14.661 64.098 0.838 +S92 H1 H1 H H 0 -15.764 64.506 -3.366 +S92 H3 H3 H H 0 -16.872 68.331 -4.038 +S92 H4 H4 H H 0 -13.765 66.291 -0.389 +S92 H5 H5 H H 0 -13.964 65.865 -1.896 +S92 H6 H6 H H 0 -13.481 63.931 -0.798 +S92 H7 H7 H H 0 -15.014 63.869 -1.144 +S92 H8 H8 H H 0 -13.007 65.035 1.594 +S92 H9 H9 H H 0 -12.858 63.466 1.570 +S92 H10 H10 H H 0 -14.421 64.949 3.438 +S92 H11 H11 H H 0 -13.097 64.151 3.788 +S92 H12 H12 H H 0 -14.156 62.109 3.471 +S92 H13 H13 H H 0 -15.066 62.959 4.447 +S92 H14 H14 H H 0 -16.335 61.896 2.712 +S92 H15 H15 H H 0 -16.558 63.464 2.749 +S92 H16 H16 H H 0 -14.923 62.072 0.876 +S92 H17 H17 H H 0 -16.251 62.853 0.538 +S92 H18 H18 H H 0 -19.418 68.924 -0.123 +S92 H19 H19 H H 0 -20.244 72.088 -0.028 +S92 H20 H20 H H 0 -20.259 71.744 1.584 +S92 H21 H21 H H 0 -22.895 68.709 -5.427 +S92 H23 H23 H H 0 -22.492 70.308 -1.313 +S92 H24 H24 H H 0 -21.765 69.967 1.218 +S92 H25 H25 H H 0 -22.620 72.123 1.644 +S92 H26 H26 H H 0 -22.606 72.467 0.031 +S92 H2 H2 H H 0 -15.452 64.258 -5.576 +S92 H27 H27 H H 0 -16.536 68.014 -6.304 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +S92 C1 C[6a](C[6a]C[5a]C[6a])(N[6a]C[6a]H)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +S92 C2 C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]H)(C[6a]N[6a]H){1|C<4>,2|C<3>,2|H<1>,2|N<2>} +S92 C3 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<1>,2|N<3>} +S92 N6 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]N){1|C<2>,1|C<3>,2|H<1>} +S92 C7 C(N[5a]C[5a]N[5a])(CN[6]HH)(H)2 +S92 C8 C(N[6]C[6]2)(CN[5a]HH)(H)2 +S92 C9 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +S92 C10 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +S92 C11 C[6](C[6]C[6]HH)2(H)2{1|N<3>,4|H<1>} +S92 C12 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +S92 C13 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +S92 C14 C[6](C[5a]C[5a]N[5a])(N[6]C[5a,6])(C[6]C[6]H){1|N<2>,2|C<3>,3|N<3>} +S92 C15 C[6](C[6]C[5a]N[6])(C[6]N[5a,6]N)(H){2|C<3>,2|N<2>} +S92 C16 C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(NC[3]H){1|N<2>,3|C<3>} +S92 C19 C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2 +S92 C20 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(H){1|C<3>,1|N<2>} +S92 C21 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]H)(CN){2|C<3>} +S92 C22 C(C[5a]C[5a,6]C[5a])(N) +S92 N8 N(CC[5a]) +S92 N7 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<2>,1|C<3>,1|N<2>,1|N<3>} +S92 C23 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]){1|H<1>,1|N<3>,2|C<3>} +S92 N5 N(C[6]N[5a,6]C[6])(C[3]C[3]2H)(H) +S92 C17 C[3](C[3]C[3]HH)2(NC[6]H)(H) +S92 C18 C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2 +S92 N9 N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5a]C[6]){1|C<2>,1|H<1>,2|N<2>,3|C<3>} +S92 C6 C[5a](C[5a]C[6a]N[5a])(C[6]C[6]N[6])(N[5a]N[5a]){1|C<4>,1|H<1>,4|C<3>} +S92 N1 N[5a](C[5a]C[5a]C[6])(N[5a]N[5a]){1|C<4>,1|N<2>,2|C<3>} +S92 N2 N[5a](N[5a]C[5a]C)(N[5a]C[5a]){2|C<3>} +S92 N3 N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH){3|C<3>} +S92 C5 C[5a](C[5a]N[5a]C[6])(C[6a]C[6a]2)(N[5a]N[5a]C){1|N<2>,1|N<3>,2|C<3>,2|H<1>} +S92 N N[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +S92 C4 C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|H<1>,2|C<3>} +S92 C C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<3>,2|H<1>} +S92 O O(C[6a]C[6a]N[6a]) +S92 N4 N[6](C[6]C[6]HH)2(CCHH){1|C<4>,4|H<1>} +S92 H1 H(C[6a]C[6a]N[6a]) +S92 H3 H(C[6a]C[6a]2) +S92 H4 H(CN[5a]CH) +S92 H5 H(CN[5a]CH) +S92 H6 H(CN[6]CH) +S92 H7 H(CN[6]CH) +S92 H8 H(C[6]C[6]N[6]H) +S92 H9 H(C[6]C[6]N[6]H) +S92 H10 H(C[6]C[6]2H) +S92 H11 H(C[6]C[6]2H) +S92 H12 H(C[6]C[6]2H) +S92 H13 H(C[6]C[6]2H) +S92 H14 H(C[6]C[6]2H) +S92 H15 H(C[6]C[6]2H) +S92 H16 H(C[6]C[6]N[6]H) +S92 H17 H(C[6]C[6]N[6]H) +S92 H18 H(C[6]C[6]2) +S92 H19 H(C[3]C[3]2H) +S92 H20 H(C[3]C[3]2H) +S92 H21 H(C[5a]C[5a]N[5a]) +S92 H23 H(NC[3]C[6]) +S92 H24 H(C[3]C[3]2N) +S92 H25 H(C[3]C[3]2H) +S92 H26 H(C[3]C[3]2H) +S92 H2 H(N[6a]C[6a]2) +S92 H27 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -S92 C O DOUBLE n 1.263 0.0100 1.263 0.0100 -S92 C22 N8 TRIPLE n 1.149 0.0200 1.149 0.0200 -S92 C21 C22 SINGLE n 1.420 0.0100 1.420 0.0100 -S92 C4 C SINGLE y 1.425 0.0100 1.425 0.0100 -S92 N C SINGLE y 1.367 0.0100 1.367 0.0100 -S92 C3 C4 DOUBLE y 1.383 0.0100 1.383 0.0100 -S92 C1 N SINGLE y 1.375 0.0156 1.375 0.0156 -S92 C20 C21 SINGLE y 1.371 0.0200 1.371 0.0200 -S92 C21 C23 DOUBLE y 1.399 0.0200 1.399 0.0200 -S92 C20 N7 DOUBLE y 1.315 0.0104 1.315 0.0104 -S92 C2 C3 SINGLE y 1.394 0.0127 1.394 0.0127 -S92 C1 C2 DOUBLE y 1.364 0.0100 1.364 0.0100 -S92 C23 N9 SINGLE y 1.345 0.0116 1.345 0.0116 -S92 N6 C23 SINGLE y 1.372 0.0113 1.372 0.0113 -S92 N6 N7 SINGLE y 1.366 0.0181 1.366 0.0181 -S92 C2 C5 SINGLE n 1.476 0.0100 1.476 0.0100 -S92 C14 N9 DOUBLE y 1.337 0.0179 1.337 0.0179 -S92 N6 C16 SINGLE y 1.379 0.0122 1.379 0.0122 -S92 C6 C5 DOUBLE y 1.380 0.0126 1.380 0.0126 -S92 N3 C5 SINGLE y 1.376 0.0176 1.376 0.0176 -S92 C14 C6 SINGLE n 1.446 0.0168 1.446 0.0168 -S92 C14 C15 SINGLE y 1.391 0.0200 1.391 0.0200 -S92 C15 C16 DOUBLE y 1.390 0.0119 1.390 0.0119 -S92 C16 N5 SINGLE n 1.347 0.0200 1.347 0.0200 -S92 C6 N1 SINGLE y 1.364 0.0100 1.364 0.0100 -S92 C7 N3 SINGLE n 1.454 0.0100 1.454 0.0100 -S92 C7 C8 SINGLE n 1.516 0.0100 1.516 0.0100 -S92 N2 N3 SINGLE y 1.359 0.0200 1.359 0.0200 -S92 N5 C17 SINGLE n 1.447 0.0200 1.447 0.0200 -S92 C8 N4 SINGLE n 1.467 0.0106 1.467 0.0106 -S92 N1 N2 DOUBLE y 1.314 0.0100 1.314 0.0100 -S92 C19 C17 SINGLE n 1.490 0.0100 1.490 0.0100 -S92 C17 C18 SINGLE n 1.490 0.0100 1.490 0.0100 -S92 C13 N4 SINGLE n 1.462 0.0143 1.462 0.0143 -S92 C9 N4 SINGLE n 1.462 0.0143 1.462 0.0143 -S92 C19 C18 SINGLE n 1.486 0.0159 1.486 0.0159 -S92 C12 C13 SINGLE n 1.513 0.0163 1.513 0.0163 -S92 C9 C10 SINGLE n 1.513 0.0163 1.513 0.0163 -S92 C11 C12 SINGLE n 1.515 0.0113 1.515 0.0113 -S92 C10 C11 SINGLE n 1.515 0.0113 1.515 0.0113 -S92 C1 H1 SINGLE n 1.082 0.0130 0.947 0.0200 -S92 C3 H3 SINGLE n 1.082 0.0130 0.941 0.0147 -S92 C7 H4 SINGLE n 1.089 0.0100 0.978 0.0180 -S92 C7 H5 SINGLE n 1.089 0.0100 0.978 0.0180 -S92 C8 H6 SINGLE n 1.089 0.0100 0.966 0.0100 -S92 C8 H7 SINGLE n 1.089 0.0100 0.966 0.0100 -S92 C9 H8 SINGLE n 1.089 0.0100 0.973 0.0129 -S92 C9 H9 SINGLE n 1.089 0.0100 0.973 0.0129 -S92 C10 H10 SINGLE n 1.089 0.0100 0.980 0.0120 -S92 C10 H11 SINGLE n 1.089 0.0100 0.980 0.0120 -S92 C11 H12 SINGLE n 1.089 0.0100 0.981 0.0121 -S92 C11 H13 SINGLE n 1.089 0.0100 0.981 0.0121 -S92 C12 H14 SINGLE n 1.089 0.0100 0.980 0.0120 -S92 C12 H15 SINGLE n 1.089 0.0100 0.980 0.0120 -S92 C13 H16 SINGLE n 1.089 0.0100 0.973 0.0129 -S92 C13 H17 SINGLE n 1.089 0.0100 0.973 0.0129 -S92 C15 H18 SINGLE n 1.082 0.0130 0.937 0.0149 -S92 C19 H19 SINGLE n 1.089 0.0100 0.977 0.0155 -S92 C19 H20 SINGLE n 1.089 0.0100 0.977 0.0155 -S92 C20 H21 SINGLE n 1.082 0.0130 0.943 0.0179 -S92 N5 H23 SINGLE n 1.016 0.0100 0.873 0.0200 -S92 C17 H24 SINGLE n 1.089 0.0100 0.987 0.0159 -S92 C18 H25 SINGLE n 1.089 0.0100 0.977 0.0155 -S92 C18 H26 SINGLE n 1.089 0.0100 0.977 0.0155 -S92 N H2 SINGLE n 1.016 0.0100 0.904 0.0200 -S92 C4 H27 SINGLE n 1.082 0.0130 0.950 0.0200 +S92 C O DOUBLE n 1.262 0.0100 1.262 0.0100 +S92 C22 N8 TRIPLE n 1.143 0.0100 1.143 0.0100 +S92 C21 C22 SINGLE n 1.421 0.0100 1.421 0.0100 +S92 C4 C SINGLE y 1.422 0.0100 1.422 0.0100 +S92 N C SINGLE y 1.367 0.0100 1.367 0.0100 +S92 C3 C4 DOUBLE y 1.380 0.0100 1.380 0.0100 +S92 C1 N SINGLE y 1.353 0.0100 1.353 0.0100 +S92 C20 C21 SINGLE y 1.361 0.0187 1.361 0.0187 +S92 C21 C23 DOUBLE y 1.403 0.0200 1.403 0.0200 +S92 C20 N7 DOUBLE y 1.336 0.0200 1.336 0.0200 +S92 C2 C3 SINGLE y 1.393 0.0100 1.393 0.0100 +S92 C1 C2 DOUBLE y 1.392 0.0106 1.392 0.0106 +S92 C23 N9 SINGLE n 1.350 0.0100 1.350 0.0100 +S92 N6 C23 SINGLE y 1.361 0.0194 1.361 0.0194 +S92 N6 N7 SINGLE y 1.380 0.0124 1.380 0.0124 +S92 C2 C5 SINGLE n 1.478 0.0100 1.478 0.0100 +S92 C14 N9 DOUBLE n 1.330 0.0200 1.330 0.0200 +S92 N6 C16 SINGLE n 1.382 0.0100 1.382 0.0100 +S92 C6 C5 DOUBLE y 1.376 0.0145 1.376 0.0145 +S92 N3 C5 SINGLE y 1.352 0.0200 1.352 0.0200 +S92 C14 C6 SINGLE n 1.451 0.0163 1.451 0.0163 +S92 C14 C15 SINGLE n 1.385 0.0189 1.385 0.0189 +S92 C15 C16 DOUBLE n 1.378 0.0162 1.378 0.0162 +S92 C16 N5 SINGLE n 1.357 0.0200 1.357 0.0200 +S92 C6 N1 SINGLE y 1.341 0.0200 1.341 0.0200 +S92 C7 N3 SINGLE n 1.457 0.0195 1.457 0.0195 +S92 C7 C8 SINGLE n 1.521 0.0172 1.521 0.0172 +S92 N2 N3 SINGLE y 1.353 0.0100 1.353 0.0100 +S92 N5 C17 SINGLE n 1.429 0.0100 1.429 0.0100 +S92 C8 N4 SINGLE n 1.457 0.0100 1.457 0.0100 +S92 N1 N2 DOUBLE y 1.310 0.0101 1.310 0.0101 +S92 C19 C17 SINGLE n 1.474 0.0200 1.474 0.0200 +S92 C17 C18 SINGLE n 1.474 0.0200 1.474 0.0200 +S92 C13 N4 SINGLE n 1.468 0.0148 1.468 0.0148 +S92 C9 N4 SINGLE n 1.468 0.0148 1.468 0.0148 +S92 C19 C18 SINGLE n 1.484 0.0200 1.484 0.0200 +S92 C12 C13 SINGLE n 1.519 0.0124 1.519 0.0124 +S92 C9 C10 SINGLE n 1.519 0.0124 1.519 0.0124 +S92 C11 C12 SINGLE n 1.517 0.0127 1.517 0.0127 +S92 C10 C11 SINGLE n 1.517 0.0127 1.517 0.0127 +S92 C1 H1 SINGLE n 1.085 0.0150 0.945 0.0200 +S92 C3 H3 SINGLE n 1.085 0.0150 0.941 0.0149 +S92 C7 H4 SINGLE n 1.092 0.0100 0.979 0.0105 +S92 C7 H5 SINGLE n 1.092 0.0100 0.979 0.0105 +S92 C8 H6 SINGLE n 1.092 0.0100 0.972 0.0123 +S92 C8 H7 SINGLE n 1.092 0.0100 0.972 0.0123 +S92 C9 H8 SINGLE n 1.092 0.0100 0.973 0.0187 +S92 C9 H9 SINGLE n 1.092 0.0100 0.973 0.0187 +S92 C10 H10 SINGLE n 1.092 0.0100 0.981 0.0167 +S92 C10 H11 SINGLE n 1.092 0.0100 0.981 0.0167 +S92 C11 H12 SINGLE n 1.092 0.0100 0.979 0.0131 +S92 C11 H13 SINGLE n 1.092 0.0100 0.979 0.0131 +S92 C12 H14 SINGLE n 1.092 0.0100 0.981 0.0167 +S92 C12 H15 SINGLE n 1.092 0.0100 0.981 0.0167 +S92 C13 H16 SINGLE n 1.092 0.0100 0.973 0.0187 +S92 C13 H17 SINGLE n 1.092 0.0100 0.973 0.0187 +S92 C15 H18 SINGLE n 1.085 0.0150 0.942 0.0196 +S92 C19 H19 SINGLE n 1.092 0.0100 0.978 0.0132 +S92 C19 H20 SINGLE n 1.092 0.0100 0.978 0.0132 +S92 C20 H21 SINGLE n 1.085 0.0150 0.946 0.0200 +S92 N5 H23 SINGLE n 1.013 0.0120 0.870 0.0200 +S92 C17 H24 SINGLE n 1.092 0.0100 0.982 0.0100 +S92 C18 H25 SINGLE n 1.092 0.0100 0.978 0.0132 +S92 C18 H26 SINGLE n 1.092 0.0100 0.978 0.0132 +S92 N H2 SINGLE n 1.013 0.0120 0.910 0.0200 +S92 C4 H27 SINGLE n 1.085 0.0150 0.950 0.0200 loop_ _chem_comp_angle.comp_id @@ -165,125 +232,125 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -S92 N C1 C2 119.044 3.00 -S92 N C1 H1 119.969 1.97 -S92 C2 C1 H1 120.987 1.50 -S92 C3 C2 C1 119.842 1.64 -S92 C3 C2 C5 120.041 1.50 -S92 C1 C2 C5 120.117 1.50 -S92 C4 C3 C2 120.882 1.50 -S92 C4 C3 H3 119.304 1.50 -S92 C2 C3 H3 119.813 1.50 -S92 C23 N6 N7 111.210 1.50 -S92 C23 N6 C16 109.471 3.00 -S92 N7 N6 C16 109.471 3.00 -S92 N3 C7 C8 111.989 1.71 -S92 N3 C7 H4 108.815 1.50 -S92 N3 C7 H5 108.815 1.50 -S92 C8 C7 H4 109.478 2.23 -S92 C8 C7 H5 109.478 2.23 -S92 H4 C7 H5 107.991 1.50 -S92 C7 C8 N4 113.409 2.39 -S92 C7 C8 H6 108.071 1.67 -S92 C7 C8 H7 108.071 1.67 -S92 N4 C8 H6 109.662 1.50 -S92 N4 C8 H7 109.662 1.50 -S92 H6 C8 H7 107.868 1.50 -S92 N4 C9 C10 111.218 1.50 -S92 N4 C9 H8 109.353 1.50 -S92 N4 C9 H9 109.353 1.50 -S92 C10 C9 H8 109.566 1.50 -S92 C10 C9 H9 109.566 1.50 -S92 H8 C9 H9 108.159 1.50 -S92 C9 C10 C11 111.021 1.50 -S92 C9 C10 H10 109.380 1.50 -S92 C9 C10 H11 109.380 1.50 -S92 C11 C10 H10 109.453 1.50 -S92 C11 C10 H11 109.453 1.50 -S92 H10 C10 H11 108.022 1.50 -S92 C12 C11 C10 110.168 1.50 -S92 C12 C11 H12 109.613 1.50 -S92 C12 C11 H13 109.613 1.50 -S92 C10 C11 H12 109.613 1.50 -S92 C10 C11 H13 109.613 1.50 -S92 H12 C11 H13 108.036 1.50 -S92 C13 C12 C11 111.021 1.50 -S92 C13 C12 H14 109.380 1.50 -S92 C13 C12 H15 109.380 1.50 -S92 C11 C12 H14 109.453 1.50 -S92 C11 C12 H15 109.453 1.50 -S92 H14 C12 H15 108.022 1.50 -S92 N4 C13 C12 111.218 1.50 -S92 N4 C13 H16 109.353 1.50 -S92 N4 C13 H17 109.353 1.50 -S92 C12 C13 H16 109.566 1.50 -S92 C12 C13 H17 109.566 1.50 -S92 H16 C13 H17 108.159 1.50 -S92 N9 C14 C6 116.743 2.10 -S92 N9 C14 C15 121.682 1.50 -S92 C6 C14 C15 121.576 2.33 -S92 C14 C15 C16 119.367 1.50 -S92 C14 C15 H18 120.359 1.50 -S92 C16 C15 H18 120.274 1.50 -S92 N6 C16 C15 119.627 3.00 -S92 N6 C16 N5 119.627 3.00 -S92 C15 C16 N5 120.746 3.00 -S92 C17 C19 C18 60.005 1.50 -S92 C17 C19 H19 117.644 1.50 -S92 C17 C19 H20 117.644 1.50 -S92 C18 C19 H19 117.795 1.50 -S92 C18 C19 H20 117.795 1.50 -S92 H19 C19 H20 115.138 1.50 -S92 C21 C20 N7 110.501 1.50 -S92 C21 C20 H21 125.756 2.15 -S92 N7 C20 H21 123.743 1.55 -S92 C22 C21 C20 127.628 1.90 -S92 C22 C21 C23 126.382 2.25 -S92 C20 C21 C23 105.990 1.50 -S92 N8 C22 C21 178.257 1.50 -S92 C20 N7 N6 104.585 1.50 -S92 C21 C23 N9 127.237 1.50 -S92 C21 C23 N6 109.176 1.50 -S92 N9 C23 N6 123.587 1.50 -S92 C16 N5 C17 121.714 3.00 -S92 C16 N5 H23 118.512 2.72 -S92 C17 N5 H23 119.773 1.50 -S92 N5 C17 C19 118.619 1.50 -S92 N5 C17 C18 118.619 1.50 -S92 N5 C17 H24 116.356 1.50 -S92 C19 C17 C18 60.272 1.50 -S92 C19 C17 H24 116.756 1.50 -S92 C18 C17 H24 116.756 1.50 -S92 C17 C18 C19 60.005 1.50 -S92 C17 C18 H25 117.644 1.50 -S92 C17 C18 H26 117.644 1.50 -S92 C19 C18 H25 117.795 1.50 -S92 C19 C18 H26 117.795 1.50 -S92 H25 C18 H26 115.138 1.50 -S92 C23 N9 C14 112.140 1.50 -S92 C5 C6 C14 128.600 2.68 -S92 C5 C6 N1 109.246 1.50 -S92 C14 C6 N1 122.154 3.00 -S92 C6 N1 N2 108.667 1.50 -S92 N3 N2 N1 107.756 1.50 -S92 C5 N3 C7 124.795 3.00 -S92 C5 N3 N2 111.346 1.50 -S92 C7 N3 N2 118.244 2.18 -S92 C2 C5 C6 130.438 2.80 -S92 C2 C5 N3 122.198 1.71 -S92 C6 C5 N3 107.364 2.05 -S92 C N C1 123.374 1.50 -S92 C N H2 117.370 1.73 -S92 C1 N H2 119.256 2.19 -S92 C C4 C3 120.870 1.50 -S92 C C4 H27 119.381 1.50 -S92 C3 C4 H27 119.750 1.50 -S92 O C C4 124.977 1.50 -S92 O C N 119.035 1.50 -S92 C4 C N 115.987 1.50 -S92 C8 N4 C13 111.219 1.66 -S92 C8 N4 C9 111.219 1.66 -S92 C13 N4 C9 109.788 1.50 +S92 N C1 C2 119.087 3.00 +S92 N C1 H1 119.936 3.00 +S92 C2 C1 H1 120.977 1.50 +S92 C3 C2 C1 119.782 2.74 +S92 C3 C2 C5 120.063 1.72 +S92 C1 C2 C5 120.155 2.12 +S92 C4 C3 C2 120.902 1.50 +S92 C4 C3 H3 119.364 1.50 +S92 C2 C3 H3 119.734 1.50 +S92 C23 N6 N7 108.921 2.28 +S92 C23 N6 C16 120.538 3.00 +S92 N7 N6 C16 130.541 3.00 +S92 N3 C7 C8 111.880 1.50 +S92 N3 C7 H4 108.899 1.50 +S92 N3 C7 H5 108.899 1.50 +S92 C8 C7 H4 109.462 3.00 +S92 C8 C7 H5 109.462 3.00 +S92 H4 C7 H5 107.982 1.50 +S92 C7 C8 N4 112.264 1.50 +S92 C7 C8 H6 108.414 2.20 +S92 C7 C8 H7 108.414 2.20 +S92 N4 C8 H6 109.572 1.50 +S92 N4 C8 H7 109.572 1.50 +S92 H6 C8 H7 108.296 1.50 +S92 N4 C9 C10 111.067 1.50 +S92 N4 C9 H8 109.222 1.50 +S92 N4 C9 H9 109.222 1.50 +S92 C10 C9 H8 109.570 1.50 +S92 C10 C9 H9 109.570 1.50 +S92 H8 C9 H9 108.220 1.50 +S92 C9 C10 C11 111.106 1.50 +S92 C9 C10 H10 109.342 1.50 +S92 C9 C10 H11 109.342 1.50 +S92 C11 C10 H10 109.441 1.50 +S92 C11 C10 H11 109.441 1.50 +S92 H10 C10 H11 107.996 1.76 +S92 C12 C11 C10 110.188 1.50 +S92 C12 C11 H12 109.593 1.50 +S92 C12 C11 H13 109.593 1.50 +S92 C10 C11 H12 109.593 1.50 +S92 C10 C11 H13 109.593 1.50 +S92 H12 C11 H13 108.037 1.50 +S92 C13 C12 C11 111.106 1.50 +S92 C13 C12 H14 109.342 1.50 +S92 C13 C12 H15 109.342 1.50 +S92 C11 C12 H14 109.441 1.50 +S92 C11 C12 H15 109.441 1.50 +S92 H14 C12 H15 107.996 1.76 +S92 N4 C13 C12 111.067 1.50 +S92 N4 C13 H16 109.222 1.50 +S92 N4 C13 H17 109.222 1.50 +S92 C12 C13 H16 109.570 1.50 +S92 C12 C13 H17 109.570 1.50 +S92 H16 C13 H17 108.220 1.50 +S92 N9 C14 C6 117.116 3.00 +S92 N9 C14 C15 120.615 1.50 +S92 C6 C14 C15 122.269 3.00 +S92 C14 C15 C16 120.195 1.50 +S92 C14 C15 H18 119.749 3.00 +S92 C16 C15 H18 120.056 1.50 +S92 N6 C16 C15 119.628 3.00 +S92 N6 C16 N5 117.467 3.00 +S92 C15 C16 N5 122.905 3.00 +S92 C17 C19 C18 59.865 1.50 +S92 C17 C19 H19 117.775 1.50 +S92 C17 C19 H20 117.775 1.50 +S92 C18 C19 H19 117.837 1.50 +S92 C18 C19 H20 117.837 1.50 +S92 H19 C19 H20 114.989 1.50 +S92 C21 C20 N7 109.593 3.00 +S92 C21 C20 H21 125.526 3.00 +S92 N7 C20 H21 124.881 1.50 +S92 C22 C21 C20 127.013 3.00 +S92 C22 C21 C23 125.493 3.00 +S92 C20 C21 C23 107.494 3.00 +S92 N8 C22 C21 180.000 3.00 +S92 C20 N7 N6 106.359 3.00 +S92 C21 C23 N9 131.398 3.00 +S92 C21 C23 N6 107.633 1.50 +S92 N9 C23 N6 120.969 3.00 +S92 C16 N5 C17 121.445 3.00 +S92 C16 N5 H23 118.781 3.00 +S92 C17 N5 H23 119.774 1.67 +S92 N5 C17 C19 118.740 1.50 +S92 N5 C17 C18 118.740 1.50 +S92 N5 C17 H24 116.163 1.50 +S92 C19 C17 C18 60.087 1.50 +S92 C19 C17 H24 115.878 1.50 +S92 C18 C17 H24 115.878 1.50 +S92 C17 C18 C19 59.865 1.50 +S92 C17 C18 H25 117.775 1.50 +S92 C17 C18 H26 117.775 1.50 +S92 C19 C18 H25 117.837 1.50 +S92 C19 C18 H26 117.837 1.50 +S92 H25 C18 H26 114.989 1.50 +S92 C23 N9 C14 118.056 3.00 +S92 C5 C6 C14 128.403 3.00 +S92 C5 C6 N1 108.688 3.00 +S92 C14 C6 N1 122.909 3.00 +S92 C6 N1 N2 108.135 1.50 +S92 N3 N2 N1 107.079 1.50 +S92 C5 N3 C7 130.390 1.69 +S92 C5 N3 N2 110.013 1.50 +S92 C7 N3 N2 119.597 1.59 +S92 C2 C5 C6 129.193 3.00 +S92 C2 C5 N3 124.722 3.00 +S92 C6 C5 N3 106.085 1.50 +S92 C N C1 123.396 1.50 +S92 C N H2 117.192 3.00 +S92 C1 N H2 119.412 3.00 +S92 C C4 C3 120.943 1.50 +S92 C C4 H27 119.213 2.55 +S92 C3 C4 H27 119.844 1.50 +S92 O C C4 125.045 1.50 +S92 O C N 119.065 1.50 +S92 C4 C N 115.890 1.50 +S92 C8 N4 C13 112.553 1.50 +S92 C8 N4 C9 112.553 1.50 +S92 C13 N4 C9 110.011 1.67 loop_ _chem_comp_tor.comp_id @@ -295,43 +362,42 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -S92 const_46 N C1 C2 C3 0.000 10.0 2 -S92 const_sp2_sp2_7 H1 C1 N C 180.000 5.0 2 -S92 sp3_sp3_8 C12 C13 N4 C8 60.000 10.0 3 -S92 sp2_sp2_5 N9 C14 C15 C16 0.000 5.0 2 -S92 sp2_sp2_4 C6 C14 N9 C23 180.000 5.0 2 -S92 sp2_sp2_25 N6 C16 N5 C17 180.000 5.0 2 -S92 sp2_sp2_10 C14 C15 C16 N5 180.000 5.0 2 -S92 sp2_sp2_27 C15 C16 N5 C17 0.000 5.0 2 -S92 sp3_sp3_40 N5 C17 C19 C18 60.000 10.0 3 -S92 const_32 H21 C20 C21 C22 0.000 10.0 2 -S92 const_35 N3 C5 C6 N1 0.000 10.0 2 -S92 const_46 N C1 C2 C3 0.000 10.0 2 -S92 const_30 N7 C20 C21 C22 180.000 10.0 2 -S92 const_23 C5 C2 C3 C4 180.000 10.0 2 -S92 sp2_sp2_15 C1 C2 C5 C6 0.000 5.0 2 -S92 sp2_sp2_2 C21 C23 N9 C14 180.000 5.0 2 -S92 sp2_sp3_10 H23 N5 C17 C18 180.000 10.0 6 -S92 sp3_sp3_54 N5 C17 C18 H26 60.000 10.0 3 -S92 sp2_sp3_1 C5 N3 C7 H4 150.000 10.0 6 -S92 const_40 C6 C5 N3 C7 180.000 10.0 2 -S92 other_tor_2 N8 C22 C21 C23 -90.000 10.0 1 -S92 other_tor_1 N8 C22 C21 C20 90.000 10.0 1 -S92 const_44 N1 N2 N3 C7 180.000 10.0 2 -S92 const_19 H3 C3 C4 C 180.000 10.0 2 -S92 const_13 N C C4 C3 0.000 10.0 2 -S92 const_17 C2 C3 C4 C 0.000 10.0 2 -S92 sp2_sp2_21 C15 C14 C6 C5 180.000 5.0 2 -S92 sp2_sp2_13 C3 C2 C5 C6 180.000 5.0 2 -S92 const_sp2_sp2_1 C21 C23 N6 N7 0.000 5.0 2 -S92 sp2_sp3_4 N2 N3 C7 H4 -30.000 10.0 6 -S92 sp3_sp3_60 N3 C7 C8 H7 60.000 10.0 3 -S92 sp3_sp3_70 H6 C8 N4 C13 180.000 10.0 3 -S92 sp3_sp3_2 C10 C9 N4 C8 180.000 10.0 3 -S92 sp3_sp3_85 H10 C10 C9 N4 60.000 10.0 3 -S92 sp3_sp3_31 C9 C10 C11 C12 60.000 10.0 3 -S92 sp3_sp3_22 C10 C11 C12 C13 -60.000 10.0 3 -S92 sp3_sp3_13 C11 C12 C13 N4 60.000 10.0 3 +S92 const_0 N C1 C2 C3 0.000 0.0 1 +S92 const_1 C2 C1 N C 0.000 0.0 1 +S92 sp3_sp3_1 C12 C13 N4 C8 60.000 10.0 3 +S92 sp2_sp2_1 N9 C14 C15 C16 0.000 5.0 1 +S92 sp2_sp2_2 C6 C14 N9 C23 180.000 5.0 1 +S92 sp2_sp2_3 N9 C14 C6 C5 0.000 5.0 2 +S92 sp2_sp2_4 C14 C15 C16 N5 180.000 5.0 1 +S92 sp2_sp2_5 N6 C16 N5 C17 180.000 5.0 2 +S92 sp3_sp3_2 N5 C17 C19 C18 60.000 10.0 3 +S92 const_2 N7 C20 C21 C22 180.000 0.0 1 +S92 const_3 C21 C20 N7 N6 0.000 0.0 1 +S92 const_4 C22 C21 C23 N9 0.000 0.0 1 +S92 const_5 C1 C2 C3 C4 0.000 0.0 1 +S92 sp2_sp2_6 C3 C2 C5 C6 180.000 5.0 2 +S92 sp2_sp2_7 C21 C23 N9 C14 180.000 5.0 1 +S92 sp2_sp3_1 C16 N5 C17 C19 120.000 20.0 6 +S92 sp3_sp3_3 N5 C17 C18 C19 180.000 10.0 3 +S92 const_6 C5 C6 N1 N2 0.000 0.0 1 +S92 const_7 C2 C5 C6 C14 0.000 0.0 1 +S92 const_8 C6 N1 N2 N3 0.000 0.0 1 +S92 const_9 N1 N2 N3 C7 180.000 0.0 1 +S92 const_10 C2 C5 N3 C7 0.000 0.0 1 +S92 const_11 C2 C3 C4 C 0.000 0.0 1 +S92 const_12 O C N C1 180.000 0.0 1 +S92 const_13 O C C4 C3 180.000 0.0 1 +S92 sp2_sp2_8 N5 C16 N6 C23 180.000 5.0 1 +S92 const_14 C23 N6 N7 C20 0.000 0.0 1 +S92 const_15 C21 C23 N6 N7 0.000 0.0 1 +S92 sp2_sp3_2 C5 N3 C7 C8 -90.000 20.0 6 +S92 sp3_sp3_4 N3 C7 C8 N4 180.000 10.0 3 +S92 sp3_sp3_5 C7 C8 N4 C13 -60.000 10.0 3 +S92 sp3_sp3_6 C10 C9 N4 C8 180.000 10.0 3 +S92 sp3_sp3_7 C11 C10 C9 H8 -60.000 10.0 3 +S92 sp3_sp3_8 C9 C10 C11 C12 60.000 10.0 3 +S92 sp3_sp3_9 C10 C11 C12 C13 -60.000 10.0 3 +S92 sp3_sp3_10 C11 C12 C13 N4 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -342,51 +408,95 @@ _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign S92 chir_1 C17 N5 C19 C18 both -S92 chir_2 N4 C8 C13 C9 both +S92 chir_2 N4 C8 C13 C9 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -S92 plan-1 C14 0.020 -S92 plan-1 C15 0.020 -S92 plan-1 C16 0.020 -S92 plan-1 C20 0.020 -S92 plan-1 C21 0.020 -S92 plan-1 C22 0.020 -S92 plan-1 C23 0.020 -S92 plan-1 C6 0.020 -S92 plan-1 H18 0.020 -S92 plan-1 H21 0.020 -S92 plan-1 N5 0.020 -S92 plan-1 N6 0.020 -S92 plan-1 N7 0.020 -S92 plan-1 N9 0.020 -S92 plan-2 C 0.020 -S92 plan-2 C1 0.020 -S92 plan-2 C2 0.020 -S92 plan-2 C3 0.020 -S92 plan-2 C4 0.020 -S92 plan-2 C5 0.020 -S92 plan-2 H1 0.020 -S92 plan-2 H2 0.020 -S92 plan-2 H27 0.020 -S92 plan-2 H3 0.020 -S92 plan-2 N 0.020 -S92 plan-2 O 0.020 +S92 plan-1 C 0.020 +S92 plan-1 C1 0.020 +S92 plan-1 C2 0.020 +S92 plan-1 C3 0.020 +S92 plan-1 C4 0.020 +S92 plan-1 C5 0.020 +S92 plan-1 H1 0.020 +S92 plan-1 H2 0.020 +S92 plan-1 H27 0.020 +S92 plan-1 H3 0.020 +S92 plan-1 N 0.020 +S92 plan-1 O 0.020 +S92 plan-2 C16 0.020 +S92 plan-2 C20 0.020 +S92 plan-2 C21 0.020 +S92 plan-2 C22 0.020 +S92 plan-2 C23 0.020 +S92 plan-2 H21 0.020 +S92 plan-2 N6 0.020 +S92 plan-2 N7 0.020 +S92 plan-2 N9 0.020 S92 plan-3 C14 0.020 -S92 plan-3 C2 0.020 -S92 plan-3 C5 0.020 -S92 plan-3 C6 0.020 -S92 plan-3 C7 0.020 -S92 plan-3 N1 0.020 -S92 plan-3 N2 0.020 -S92 plan-3 N3 0.020 -S92 plan-4 C16 0.020 -S92 plan-4 C17 0.020 -S92 plan-4 H23 0.020 -S92 plan-4 N5 0.020 +S92 plan-3 C2 0.020 +S92 plan-3 C5 0.020 +S92 plan-3 C6 0.020 +S92 plan-3 C7 0.020 +S92 plan-3 N1 0.020 +S92 plan-3 N2 0.020 +S92 plan-3 N3 0.020 +S92 plan-4 C14 0.020 +S92 plan-4 C15 0.020 +S92 plan-4 C6 0.020 +S92 plan-4 N9 0.020 +S92 plan-5 C14 0.020 +S92 plan-5 C15 0.020 +S92 plan-5 C16 0.020 +S92 plan-5 H18 0.020 +S92 plan-6 C15 0.020 +S92 plan-6 C16 0.020 +S92 plan-6 N5 0.020 +S92 plan-6 N6 0.020 +S92 plan-7 C16 0.020 +S92 plan-7 C17 0.020 +S92 plan-7 H23 0.020 +S92 plan-7 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +S92 ring-1 C1 YES +S92 ring-1 C2 YES +S92 ring-1 C3 YES +S92 ring-1 N YES +S92 ring-1 C4 YES +S92 ring-1 C YES +S92 ring-2 C9 NO +S92 ring-2 C10 NO +S92 ring-2 C11 NO +S92 ring-2 C12 NO +S92 ring-2 C13 NO +S92 ring-2 N4 NO +S92 ring-3 N6 NO +S92 ring-3 C14 NO +S92 ring-3 C15 NO +S92 ring-3 C16 NO +S92 ring-3 C23 NO +S92 ring-3 N9 NO +S92 ring-4 C19 NO +S92 ring-4 C17 NO +S92 ring-4 C18 NO +S92 ring-5 N6 YES +S92 ring-5 C20 YES +S92 ring-5 C21 YES +S92 ring-5 N7 YES +S92 ring-5 C23 YES +S92 ring-6 C6 YES +S92 ring-6 N1 YES +S92 ring-6 N2 YES +S92 ring-6 N3 YES +S92 ring-6 C5 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -394,19 +504,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -S92 InChI InChI 1.03 InChI=1S/C24H26N10O/c25-13-17-15-27-34-20(28-18-5-6-18)12-19(29-24(17)34)22-23(16-4-7-21(35)26-14-16)33(31-30-22)11-10-32-8-2-1-3-9-32/h4,7,12,14-15,18,28H,1-3,5-6,8-11H2,(H,26,35) -S92 InChIKey InChI 1.03 DSBYVYTVSKXJPZ-UHFFFAOYSA-N -S92 SMILES_CANONICAL CACTVS 3.385 O=C1NC=C(C=C1)c2n(CCN3CCCCC3)nnc2c4cc(NC5CC5)n6ncc(C#N)c6n4 -S92 SMILES CACTVS 3.385 O=C1NC=C(C=C1)c2n(CCN3CCCCC3)nnc2c4cc(NC5CC5)n6ncc(C#N)c6n4 -S92 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1c(nc2c(cnn2c1NC3CC3)C#N)c4c(n(nn4)CCN5CCCCC5)C6=CNC(=O)C=C6 -S92 SMILES "OpenEye OEToolkits" 2.0.7 c1c(nc2c(cnn2c1NC3CC3)C#N)c4c(n(nn4)CCN5CCCCC5)C6=CNC(=O)C=C6 +S92 InChI InChI 1.03 "InChI=1S/C24H26N10O/c25-13-17-15-27-34-20(28-18-5-6-18)12-19(29-24(17)34)22-23(16-4-7-21(35)26-14-16)33(31-30-22)11-10-32-8-2-1-3-9-32/h4,7,12,14-15,18,28H,1-3,5-6,8-11H2,(H,26,35)" +S92 InChIKey InChI 1.03 DSBYVYTVSKXJPZ-UHFFFAOYSA-N +S92 SMILES_CANONICAL CACTVS 3.385 "O=C1NC=C(C=C1)c2n(CCN3CCCCC3)nnc2c4cc(NC5CC5)n6ncc(C#N)c6n4" +S92 SMILES CACTVS 3.385 "O=C1NC=C(C=C1)c2n(CCN3CCCCC3)nnc2c4cc(NC5CC5)n6ncc(C#N)c6n4" +S92 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(nc2c(cnn2c1NC3CC3)C#N)c4c(n(nn4)CCN5CCCCC5)C6=CNC(=O)C=C6" +S92 SMILES "OpenEye OEToolkits" 2.0.7 "c1c(nc2c(cnn2c1NC3CC3)C#N)c4c(n(nn4)CCN5CCCCC5)C6=CNC(=O)C=C6" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -S92 acedrg 243 "dictionary generator" -S92 acedrg_database 11 "data source" -S92 rdkit 2017.03.2 "Chemoinformatics tool" -S92 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +S92 acedrg 326 "dictionary generator" +S92 acedrg_database 12 "data source" +S92 rdkit 2023.03.3 "Chemoinformatics tool" +S92 servalcat 0.4.120 'optimization tool' diff --git a/s/SBN.cif b/s/SBN.cif index c5d6365b5..4bd7cd405 100644 --- a/s/SBN.cif +++ b/s/SBN.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,98 +7,139 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -SBN SBN 2-AMINO-6-(3,5-DIMETHYLPHENYL)SULFONYLBENZONITRILE NON-POLYMER 34 20 . -# +SBN SBN "2-AMINO-6-(3,5-DIMETHYLPHENYL)SULFONYLBENZONITRILE" NON-POLYMER 34 20 . + data_comp_SBN -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SBN C1 C CR16 0 -3.941 -33.422 22.827 -SBN C2 C CR6 0 -2.881 -33.973 22.119 -SBN C3 C CR6 0 -2.056 -34.928 22.753 -SBN C4 C CR6 0 -2.305 -35.317 24.090 -SBN C5 C CR16 0 -3.384 -34.736 24.763 -SBN C6 C CR16 0 -4.191 -33.800 24.135 -SBN S S S3 0 -1.319 -36.506 24.958 -SBN O1 O O 0 -1.820 -36.646 26.300 -SBN O2 O O 0 -1.218 -37.689 24.144 -SBN C7 C CR6 0 0.284 -35.775 25.081 -SBN C8 C CR16 0 0.413 -34.496 25.602 -SBN C9 C CR6 0 1.665 -33.894 25.712 -SBN C10 C CR16 0 2.777 -34.611 25.287 -SBN C11 C CR6 0 2.678 -35.895 24.762 -SBN C12 C CR16 0 1.412 -36.470 24.664 -SBN N2 N NSP 0 -0.041 -35.924 21.466 -SBN C13 C CSP 0 -0.958 -35.491 22.006 -SBN N1 N NH2 0 -2.664 -33.575 20.823 -SBN C14 C CH3 0 1.804 -32.501 26.279 -SBN C15 C CH3 0 3.908 -36.645 24.309 -SBN H1 H H 0 -4.493 -32.786 22.406 -SBN H5 H H 0 -3.564 -34.985 25.655 -SBN H6 H H 0 -4.915 -33.416 24.603 -SBN H8 H H 0 -0.350 -34.030 25.883 -SBN H10 H H 0 3.628 -34.214 25.357 -SBN H12 H H 0 1.326 -37.334 24.314 -SBN HN11 H H 0 -1.933 -33.136 20.619 -SBN HN12 H H 0 -3.257 -33.762 20.205 -SBN H141 H H 0 2.726 -32.346 26.540 -SBN H142 H H 0 1.229 -32.407 27.056 -SBN H143 H H 0 1.546 -31.850 25.607 -SBN H151 H H 0 3.672 -37.561 24.091 -SBN H152 H H 0 4.569 -36.644 25.021 -SBN H153 H H 0 4.281 -36.212 23.524 +SBN C1 C1 C CR16 0 -4.046 -33.739 22.767 +SBN C2 C2 C CR6 0 -2.917 -34.162 22.063 +SBN C3 C3 C CR6 0 -2.019 -35.046 22.705 +SBN C4 C4 C CR6 0 -2.261 -35.487 24.024 +SBN C5 C5 C CR16 0 -3.407 -35.034 24.682 +SBN C6 C6 C CR16 0 -4.286 -34.170 24.056 +SBN S S S S3 0 -1.176 -36.598 24.889 +SBN O1 O1 O O 0 -1.666 -36.825 26.223 +SBN O2 O2 O O 0 -0.969 -37.749 24.049 +SBN C7 C7 C CR6 0 0.354 -35.730 25.052 +SBN C8 C8 C CR16 0 0.363 -34.470 25.631 +SBN C9 C9 C CR6 0 1.554 -33.763 25.777 +SBN C10 C10 C CR16 0 2.727 -34.351 25.324 +SBN C11 C11 C CR6 0 2.748 -35.612 24.745 +SBN C12 C12 C CR16 0 1.543 -36.297 24.612 +SBN N2 N2 N NSP 0 0.077 -35.848 21.436 +SBN C13 C13 C CSP 0 -0.853 -35.493 21.998 +SBN N1 N1 N NH2 0 -2.715 -33.707 20.774 +SBN C14 C14 C CH3 0 1.567 -32.388 26.404 +SBN C15 C15 C CH3 0 4.044 -36.223 24.264 +SBN H1 H1 H H 0 -4.652 -33.150 22.350 +SBN H5 H5 H H 0 -3.580 -35.319 25.556 +SBN H6 H6 H H 0 -5.054 -33.872 24.512 +SBN H8 H8 H H 0 -0.443 -34.089 25.929 +SBN H10 H10 H H 0 3.541 -33.877 25.419 +SBN H12 H12 H H 0 1.540 -37.151 24.221 +SBN HN11 HN11 H H 0 -2.018 -33.949 20.298 +SBN HN12 HN12 H H 0 -3.295 -33.156 20.401 +SBN H141 H141 H H 0 2.419 -32.236 26.848 +SBN H142 H142 H H 0 0.850 -32.317 27.058 +SBN H143 H143 H H 0 1.440 -31.715 25.715 +SBN H151 H151 H H 0 3.997 -37.192 24.333 +SBN H152 H152 H H 0 4.783 -35.900 24.808 +SBN H153 H153 H H 0 4.196 -35.975 23.337 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SBN C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +SBN C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHH){1|C<3>,1|H<1>,1|S<4>} +SBN C3 C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(CN){1|C<3>,2|H<1>} +SBN C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]OO){1|C<3>,1|H<1>,1|N<3>} +SBN C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>} +SBN C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|N<3>,1|S<4>} +SBN S S(C[6a]C[6a]2)2(O)2 +SBN O1 O(SC[6a]2O) +SBN O2 O(SC[6a]2O) +SBN C7 C[6a](C[6a]C[6a]H)2(SC[6a]OO){1|C<3>,2|C<4>} +SBN C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +SBN C9 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,1|C<4>,1|S<4>} +SBN C10 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +SBN C11 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,1|C<4>,1|S<4>} +SBN C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +SBN N2 N(CC[6a]) +SBN C13 C(C[6a]C[6a]2)(N) +SBN N1 N(C[6a]C[6a]2)(H)2 +SBN C14 C(C[6a]C[6a]2)(H)3 +SBN C15 C(C[6a]C[6a]2)(H)3 +SBN H1 H(C[6a]C[6a]2) +SBN H5 H(C[6a]C[6a]2) +SBN H6 H(C[6a]C[6a]2) +SBN H8 H(C[6a]C[6a]2) +SBN H10 H(C[6a]C[6a]2) +SBN H12 H(C[6a]C[6a]2) +SBN HN11 H(NC[6a]H) +SBN HN12 H(NC[6a]H) +SBN H141 H(CC[6a]HH) +SBN H142 H(CC[6a]HH) +SBN H143 H(CC[6a]HH) +SBN H151 H(CC[6a]HH) +SBN H152 H(CC[6a]HH) +SBN H153 H(CC[6a]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SBN C1 C2 DOUBLE y 1.385 0.0135 1.385 0.0135 -SBN C1 C6 SINGLE y 1.383 0.0100 1.383 0.0100 -SBN C2 C3 SINGLE y 1.407 0.0100 1.407 0.0100 -SBN C2 N1 SINGLE n 1.370 0.0200 1.370 0.0200 -SBN C3 C4 DOUBLE y 1.402 0.0114 1.402 0.0114 -SBN C3 C13 SINGLE n 1.440 0.0102 1.440 0.0102 -SBN C4 C5 SINGLE y 1.391 0.0103 1.391 0.0103 -SBN C4 S SINGLE n 1.765 0.0115 1.765 0.0115 -SBN C5 C6 DOUBLE y 1.383 0.0100 1.383 0.0100 -SBN S O1 DOUBLE n 1.439 0.0100 1.439 0.0100 -SBN S O2 DOUBLE n 1.439 0.0100 1.439 0.0100 -SBN S C7 SINGLE n 1.764 0.0101 1.764 0.0101 -SBN C7 C8 DOUBLE y 1.385 0.0100 1.385 0.0100 -SBN C7 C12 SINGLE y 1.385 0.0100 1.385 0.0100 -SBN C8 C9 SINGLE y 1.388 0.0117 1.388 0.0117 -SBN C9 C10 DOUBLE y 1.386 0.0100 1.386 0.0100 -SBN C9 C14 SINGLE n 1.510 0.0101 1.510 0.0101 -SBN C10 C11 SINGLE y 1.386 0.0100 1.386 0.0100 -SBN C11 C12 DOUBLE y 1.388 0.0117 1.388 0.0117 -SBN C11 C15 SINGLE n 1.510 0.0101 1.510 0.0101 -SBN N2 C13 TRIPLE n 1.149 0.0200 1.149 0.0200 -SBN C1 H1 SINGLE n 1.082 0.0130 0.941 0.0138 -SBN C5 H5 SINGLE n 1.082 0.0130 0.945 0.0130 -SBN C6 H6 SINGLE n 1.082 0.0130 0.944 0.0168 -SBN C8 H8 SINGLE n 1.082 0.0130 0.937 0.0100 -SBN C10 H10 SINGLE n 1.082 0.0130 0.941 0.0156 -SBN C12 H12 SINGLE n 1.082 0.0130 0.937 0.0100 -SBN N1 HN11 SINGLE n 1.016 0.0100 0.877 0.0200 -SBN N1 HN12 SINGLE n 1.016 0.0100 0.877 0.0200 -SBN C14 H141 SINGLE n 1.089 0.0100 0.971 0.0135 -SBN C14 H142 SINGLE n 1.089 0.0100 0.971 0.0135 -SBN C14 H143 SINGLE n 1.089 0.0100 0.971 0.0135 -SBN C15 H151 SINGLE n 1.089 0.0100 0.971 0.0135 -SBN C15 H152 SINGLE n 1.089 0.0100 0.971 0.0135 -SBN C15 H153 SINGLE n 1.089 0.0100 0.971 0.0135 +SBN C1 C2 DOUBLE y 1.395 0.0147 1.395 0.0147 +SBN C1 C6 SINGLE y 1.383 0.0107 1.383 0.0107 +SBN C2 C3 SINGLE y 1.408 0.0113 1.408 0.0113 +SBN C2 N1 SINGLE n 1.367 0.0189 1.367 0.0189 +SBN C3 C4 DOUBLE y 1.393 0.0190 1.393 0.0190 +SBN C3 C13 SINGLE n 1.434 0.0100 1.434 0.0100 +SBN C4 C5 SINGLE y 1.393 0.0114 1.393 0.0114 +SBN C4 S SINGLE n 1.766 0.0143 1.766 0.0143 +SBN C5 C6 DOUBLE y 1.384 0.0100 1.384 0.0100 +SBN S O1 DOUBLE n 1.439 0.0100 1.439 0.0100 +SBN S O2 DOUBLE n 1.439 0.0100 1.439 0.0100 +SBN S C7 SINGLE n 1.761 0.0123 1.761 0.0123 +SBN C7 C8 DOUBLE y 1.388 0.0100 1.388 0.0100 +SBN C7 C12 SINGLE y 1.388 0.0100 1.388 0.0100 +SBN C8 C9 SINGLE y 1.391 0.0112 1.391 0.0112 +SBN C9 C10 DOUBLE y 1.386 0.0119 1.386 0.0119 +SBN C9 C14 SINGLE n 1.510 0.0100 1.510 0.0100 +SBN C10 C11 SINGLE y 1.386 0.0119 1.386 0.0119 +SBN C11 C12 DOUBLE y 1.391 0.0112 1.391 0.0112 +SBN C11 C15 SINGLE n 1.510 0.0100 1.510 0.0100 +SBN N2 C13 TRIPLE n 1.143 0.0104 1.143 0.0104 +SBN C1 H1 SINGLE n 1.085 0.0150 0.942 0.0140 +SBN C5 H5 SINGLE n 1.085 0.0150 0.937 0.0168 +SBN C6 H6 SINGLE n 1.085 0.0150 0.942 0.0160 +SBN C8 H8 SINGLE n 1.085 0.0150 0.940 0.0104 +SBN C10 H10 SINGLE n 1.085 0.0150 0.947 0.0147 +SBN C12 H12 SINGLE n 1.085 0.0150 0.940 0.0104 +SBN N1 HN11 SINGLE n 1.013 0.0120 0.880 0.0200 +SBN N1 HN12 SINGLE n 1.013 0.0120 0.880 0.0200 +SBN C14 H141 SINGLE n 1.092 0.0100 0.972 0.0144 +SBN C14 H142 SINGLE n 1.092 0.0100 0.972 0.0144 +SBN C14 H143 SINGLE n 1.092 0.0100 0.972 0.0144 +SBN C15 H151 SINGLE n 1.092 0.0100 0.972 0.0144 +SBN C15 H152 SINGLE n 1.092 0.0100 0.972 0.0144 +SBN C15 H153 SINGLE n 1.092 0.0100 0.972 0.0144 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -107,64 +147,65 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SBN C2 C1 C6 121.068 1.50 -SBN C2 C1 H1 119.051 1.50 -SBN C6 C1 H1 119.881 1.50 -SBN C1 C2 C3 119.161 1.58 -SBN C1 C2 N1 119.496 1.50 -SBN C3 C2 N1 121.343 1.50 -SBN C2 C3 C4 120.296 1.50 -SBN C2 C3 C13 119.326 2.08 -SBN C4 C3 C13 120.377 1.50 -SBN C3 C4 C5 118.600 1.50 -SBN C3 C4 S 122.972 1.50 -SBN C5 C4 S 118.428 2.92 -SBN C4 C5 C6 120.284 1.50 -SBN C4 C5 H5 119.350 1.50 -SBN C6 C5 H5 120.366 1.50 -SBN C1 C6 C5 120.591 1.50 -SBN C1 C6 H6 119.664 1.50 -SBN C5 C6 H6 119.745 1.50 -SBN C4 S O1 108.510 1.50 -SBN C4 S O2 108.510 1.50 -SBN C4 S C7 105.308 1.50 -SBN O1 S O2 119.191 1.50 -SBN O1 S C7 107.971 1.50 -SBN O2 S C7 107.971 1.50 -SBN S C7 C8 119.747 1.50 -SBN S C7 C12 119.747 1.50 -SBN C8 C7 C12 120.505 1.50 -SBN C7 C8 C9 120.840 1.50 -SBN C7 C8 H8 119.657 1.50 -SBN C9 C8 H8 119.503 1.50 -SBN C8 C9 C10 117.954 1.50 -SBN C8 C9 C14 120.890 1.50 -SBN C10 C9 C14 121.156 1.50 -SBN C9 C10 C11 121.906 1.50 -SBN C9 C10 H10 119.047 1.50 -SBN C11 C10 H10 119.047 1.50 -SBN C10 C11 C12 117.954 1.50 -SBN C10 C11 C15 121.156 1.50 -SBN C12 C11 C15 120.890 1.50 -SBN C7 C12 C11 120.840 1.50 -SBN C7 C12 H12 119.657 1.50 -SBN C11 C12 H12 119.503 1.50 -SBN C3 C13 N2 177.968 1.50 -SBN C2 N1 HN11 119.767 1.50 -SBN C2 N1 HN12 119.767 1.50 -SBN HN11 N1 HN12 120.467 3.00 -SBN C9 C14 H141 109.567 1.50 -SBN C9 C14 H142 109.567 1.50 -SBN C9 C14 H143 109.567 1.50 -SBN H141 C14 H142 109.348 1.50 -SBN H141 C14 H143 109.348 1.50 -SBN H142 C14 H143 109.348 1.50 -SBN C11 C15 H151 109.567 1.50 -SBN C11 C15 H152 109.567 1.50 -SBN C11 C15 H153 109.567 1.50 -SBN H151 C15 H152 109.348 1.50 -SBN H151 C15 H153 109.348 1.50 -SBN H152 C15 H153 109.348 1.50 +SBN C2 C1 C6 121.259 1.50 +SBN C2 C1 H1 118.962 1.50 +SBN C6 C1 H1 119.778 1.50 +SBN C1 C2 C3 118.851 2.44 +SBN C1 C2 N1 119.699 1.50 +SBN C3 C2 N1 121.450 1.50 +SBN C2 C3 C4 119.741 2.61 +SBN C2 C3 C13 119.623 3.00 +SBN C4 C3 C13 120.636 1.97 +SBN C3 C4 C5 118.885 1.53 +SBN C3 C4 S 123.080 3.00 +SBN C5 C4 S 118.035 3.00 +SBN C4 C5 C6 120.491 1.50 +SBN C4 C5 H5 119.314 1.50 +SBN C6 C5 H5 120.195 1.50 +SBN C1 C6 C5 120.773 1.50 +SBN C1 C6 H6 119.563 1.50 +SBN C5 C6 H6 119.664 1.50 +SBN C4 S O1 108.368 2.15 +SBN C4 S O2 108.368 2.15 +SBN C4 S C7 105.467 1.50 +SBN O1 S O2 118.833 1.50 +SBN O1 S C7 107.980 1.50 +SBN O2 S C7 107.980 1.50 +SBN S C7 C8 119.777 1.50 +SBN S C7 C12 119.777 1.50 +SBN C8 C7 C12 120.446 1.50 +SBN C7 C8 C9 120.720 1.50 +SBN C7 C8 H8 119.635 1.50 +SBN C9 C8 H8 119.646 2.37 +SBN C8 C9 C10 118.190 1.50 +SBN C8 C9 C14 120.900 1.50 +SBN C10 C9 C14 120.910 1.50 +SBN C9 C10 C11 121.735 1.50 +SBN C9 C10 H10 119.132 1.50 +SBN C11 C10 H10 119.132 1.50 +SBN C10 C11 C12 118.190 1.50 +SBN C10 C11 C15 120.910 1.50 +SBN C12 C11 C15 120.900 1.50 +SBN C7 C12 C11 120.720 1.50 +SBN C7 C12 H12 119.635 1.50 +SBN C11 C12 H12 119.646 2.37 +SBN C3 C13 N2 180.000 3.00 +SBN C2 N1 HN11 119.992 3.00 +SBN C2 N1 HN12 119.992 3.00 +SBN HN11 N1 HN12 120.017 3.00 +SBN C9 C14 H141 109.565 1.50 +SBN C9 C14 H142 109.565 1.50 +SBN C9 C14 H143 109.565 1.50 +SBN H141 C14 H142 109.334 1.91 +SBN H141 C14 H143 109.334 1.91 +SBN H142 C14 H143 109.334 1.91 +SBN C11 C15 H151 109.565 1.50 +SBN C11 C15 H152 109.565 1.50 +SBN C11 C15 H153 109.565 1.50 +SBN H151 C15 H152 109.334 1.91 +SBN H151 C15 H153 109.334 1.91 +SBN H152 C15 H153 109.334 1.91 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -175,24 +216,24 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -SBN const_22 C6 C1 C2 N1 180.000 10.0 2 -SBN const_41 C2 C1 C6 C5 0.000 10.0 2 -SBN const_sp2_sp2_6 C7 C8 C9 C14 180.000 5.0 2 -SBN const_10 C11 C10 C9 C14 180.000 10.0 2 -SBN sp2_sp3_13 C8 C9 C14 H141 150.000 10.0 6 -SBN const_14 C9 C10 C11 C15 180.000 10.0 2 -SBN const_19 C15 C11 C12 C7 180.000 10.0 2 -SBN sp2_sp3_19 C10 C11 C15 H151 150.000 10.0 6 -SBN sp2_sp2_1 C1 C2 N1 HN11 180.000 5.0 2 -SBN const_28 N1 C2 C3 C13 0.000 10.0 2 -SBN other_tor_1 N2 C13 C3 C2 90.000 10.0 1 -SBN const_32 C13 C3 C4 S 0.000 10.0 2 -SBN const_35 S C4 C5 C6 180.000 10.0 2 -SBN sp2_sp3_2 C3 C4 S O1 -90.000 10.0 6 -SBN const_37 C4 C5 C6 C1 0.000 10.0 2 -SBN sp2_sp3_7 C8 C7 S O1 150.000 10.0 6 -SBN const_sp2_sp2_3 S C7 C8 C9 180.000 5.0 2 -SBN const_46 C11 C12 C7 S 180.000 10.0 2 +SBN const_0 C6 C1 C2 N1 180.000 0.0 1 +SBN const_1 C2 C1 C6 C5 0.000 0.0 1 +SBN const_2 C7 C8 C9 C14 180.000 0.0 1 +SBN const_3 C11 C10 C9 C14 180.000 0.0 1 +SBN sp2_sp3_1 C8 C9 C14 H141 150.000 20.0 6 +SBN const_4 C9 C10 C11 C15 180.000 0.0 1 +SBN const_5 C15 C11 C12 C7 180.000 0.0 1 +SBN sp2_sp3_2 C10 C11 C15 H151 150.000 20.0 6 +SBN sp2_sp2_1 C1 C2 N1 HN11 180.000 5.0 2 +SBN const_6 N1 C2 C3 C13 0.000 0.0 1 +SBN const_7 C13 C3 C4 S 0.000 0.0 1 +SBN const_8 S C4 C5 C6 180.000 0.0 1 +SBN sp2_sp3_3 C3 C4 S O1 -90.000 20.0 6 +SBN const_9 C4 C5 C6 C1 0.000 0.0 1 +SBN sp2_sp3_4 C8 C7 S O1 150.000 20.0 6 +SBN const_10 S C7 C8 C9 180.000 0.0 1 +SBN const_11 C11 C12 C7 S 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -201,59 +242,80 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -SBN chir_1 S O1 O2 C4 both +SBN chir_1 S O1 O2 C4 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -SBN plan-1 C1 0.020 -SBN plan-1 C13 0.020 -SBN plan-1 C2 0.020 -SBN plan-1 C3 0.020 -SBN plan-1 C4 0.020 -SBN plan-1 C5 0.020 -SBN plan-1 C6 0.020 -SBN plan-1 H1 0.020 -SBN plan-1 H5 0.020 -SBN plan-1 H6 0.020 -SBN plan-1 N1 0.020 -SBN plan-1 S 0.020 -SBN plan-2 C10 0.020 -SBN plan-2 C11 0.020 -SBN plan-2 C12 0.020 -SBN plan-2 C14 0.020 -SBN plan-2 C15 0.020 -SBN plan-2 C7 0.020 -SBN plan-2 C8 0.020 -SBN plan-2 C9 0.020 -SBN plan-2 H10 0.020 -SBN plan-2 H12 0.020 -SBN plan-2 H8 0.020 -SBN plan-2 S 0.020 -SBN plan-3 C2 0.020 -SBN plan-3 HN11 0.020 -SBN plan-3 HN12 0.020 -SBN plan-3 N1 0.020 +SBN plan-1 C1 0.020 +SBN plan-1 C13 0.020 +SBN plan-1 C2 0.020 +SBN plan-1 C3 0.020 +SBN plan-1 C4 0.020 +SBN plan-1 C5 0.020 +SBN plan-1 C6 0.020 +SBN plan-1 H1 0.020 +SBN plan-1 H5 0.020 +SBN plan-1 H6 0.020 +SBN plan-1 N1 0.020 +SBN plan-1 S 0.020 +SBN plan-2 C10 0.020 +SBN plan-2 C11 0.020 +SBN plan-2 C12 0.020 +SBN plan-2 C14 0.020 +SBN plan-2 C15 0.020 +SBN plan-2 C7 0.020 +SBN plan-2 C8 0.020 +SBN plan-2 C9 0.020 +SBN plan-2 H10 0.020 +SBN plan-2 H12 0.020 +SBN plan-2 H8 0.020 +SBN plan-2 S 0.020 +SBN plan-3 C2 0.020 +SBN plan-3 HN11 0.020 +SBN plan-3 HN12 0.020 +SBN plan-3 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SBN ring-1 C1 YES +SBN ring-1 C2 YES +SBN ring-1 C3 YES +SBN ring-1 C4 YES +SBN ring-1 C5 YES +SBN ring-1 C6 YES +SBN ring-2 C7 YES +SBN ring-2 C8 YES +SBN ring-2 C9 YES +SBN ring-2 C10 YES +SBN ring-2 C11 YES +SBN ring-2 C12 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -SBN SMILES ACDLabs 10.04 N#Cc1c(cccc1N)S(=O)(=O)c2cc(cc(c2)C)C -SBN SMILES_CANONICAL CACTVS 3.341 Cc1cc(C)cc(c1)[S](=O)(=O)c2cccc(N)c2C#N -SBN SMILES CACTVS 3.341 Cc1cc(C)cc(c1)[S](=O)(=O)c2cccc(N)c2C#N -SBN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(cc(c1)S(=O)(=O)c2cccc(c2C#N)N)C -SBN SMILES "OpenEye OEToolkits" 1.5.0 Cc1cc(cc(c1)S(=O)(=O)c2cccc(c2C#N)N)C -SBN InChI InChI 1.03 InChI=1S/C15H14N2O2S/c1-10-6-11(2)8-12(7-10)20(18,19)15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3 -SBN InChIKey InChI 1.03 SWGDXLAZBZDUBR-UHFFFAOYSA-N +SBN SMILES ACDLabs 10.04 "N#Cc1c(cccc1N)S(=O)(=O)c2cc(cc(c2)C)C" +SBN SMILES_CANONICAL CACTVS 3.341 "Cc1cc(C)cc(c1)[S](=O)(=O)c2cccc(N)c2C#N" +SBN SMILES CACTVS 3.341 "Cc1cc(C)cc(c1)[S](=O)(=O)c2cccc(N)c2C#N" +SBN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc(c1)S(=O)(=O)c2cccc(c2C#N)N)C" +SBN SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc(c1)S(=O)(=O)c2cccc(c2C#N)N)C" +SBN InChI InChI 1.03 "InChI=1S/C15H14N2O2S/c1-10-6-11(2)8-12(7-10)20(18,19)15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3" +SBN InChIKey InChI 1.03 SWGDXLAZBZDUBR-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -SBN acedrg 243 "dictionary generator" -SBN acedrg_database 11 "data source" -SBN rdkit 2017.03.2 "Chemoinformatics tool" -SBN refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SBN acedrg 326 "dictionary generator" +SBN acedrg_database 12 "data source" +SBN rdkit 2023.03.3 "Chemoinformatics tool" +SBN servalcat 0.4.120 'optimization tool' diff --git a/s/SCN.cif b/s/SCN.cif index b0a37a83a..32da2eb0a 100644 --- a/s/SCN.cif +++ b/s/SCN.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,34 +7,44 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -SCN SCN "THIOCYANATE ION" NON-POLYMER 3 3 . -# +SCN SCN "THIOCYANATE ION" NON-POLYMER 3 3 . + data_comp_SCN -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SCN S S S1 -1 -27.714 47.013 47.013 -SCN C C CSP 0 -27.673 47.833 48.356 -SCN N N NSP 0 -27.671 48.444 49.329 +SCN S S S S1 -1 1.407 -0.706 -0.498 +SCN C C C CSP 0 -0.139 -0.435 -0.075 +SCN N N N NSP 0 -1.245 -0.242 0.228 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SCN S S(CN) +SCN C C(N)(S) +SCN N N(CS) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SCN S C SINGLE n 1.574 0.0200 1.574 0.0200 -SCN C N TRIPLE n 1.149 0.0200 1.149 0.0200 +SCN S C SINGLE n 1.625 0.0200 1.625 0.0200 +SCN C N TRIPLE n 1.163 0.0200 1.163 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -43,26 +52,28 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SCN S C N 178.404 1.50 +SCN S C N 180.000 3.00 + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -SCN SMILES ACDLabs 10.04 "[S-]C#N" -SCN SMILES_CANONICAL CACTVS 3.341 "[S-]C#N" -SCN SMILES CACTVS 3.341 "[S-]C#N" -SCN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(#N)[S-] -SCN SMILES "OpenEye OEToolkits" 1.5.0 C(#N)[S-] -SCN InChI InChI 1.03 InChI=1S/CHNS/c2-1-3/h3H/p-1 -SCN InChIKey InChI 1.03 ZMZDMBWJUHKJPS-UHFFFAOYSA-M +SCN SMILES ACDLabs 10.04 "[S-]C#N" +SCN SMILES_CANONICAL CACTVS 3.341 "[S-]C#N" +SCN SMILES CACTVS 3.341 "[S-]C#N" +SCN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(#N)[S-]" +SCN SMILES "OpenEye OEToolkits" 1.5.0 "C(#N)[S-]" +SCN InChI InChI 1.03 InChI=1S/CHNS/c2-1-3/h3H/p-1 +SCN InChIKey InChI 1.03 ZMZDMBWJUHKJPS-UHFFFAOYSA-M + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -SCN acedrg 243 "dictionary generator" -SCN acedrg_database 11 "data source" -SCN rdkit 2017.03.2 "Chemoinformatics tool" -SCN refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SCN acedrg 326 "dictionary generator" +SCN acedrg_database 12 "data source" +SCN rdkit 2023.03.3 "Chemoinformatics tool" +SCN servalcat 0.4.120 'optimization tool' diff --git a/s/SEF.cif b/s/SEF.cif index 16c5ab24f..e562e4b3c 100644 --- a/s/SEF.cif +++ b/s/SEF.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,156 +7,227 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -SEF SEF "ethyl (R)-{10-[(hept-6-yn-1-ylcarbamoyl)oxy]decyl}phosphonofluoridate" NON-POLYMER 64 27 . -# +SEF SEF "ethyl (R)-{10-[(hept-6-yn-1-ylcarbamoyl)oxy]decyl}phosphonofluoridate" NON-POLYMER 64 27 . + data_comp_SEF -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SEF F F F 0 -10.534 16.365 -5.669 -SEF C1 C CH2 0 -10.046 14.656 -7.697 -SEF O1 O O 0 -8.666 14.666 -5.302 -SEF P1 P P 0 -9.347 15.577 -6.289 -SEF C2 C CH2 0 -10.918 15.494 -8.618 -SEF O2 O O2 0 -8.406 16.750 -6.814 -SEF C3 C CH2 0 -11.491 14.675 -9.767 -SEF C4 C CH2 0 -12.308 15.482 -10.747 -SEF C5 C CH2 0 -12.885 14.674 -11.883 -SEF C6 C CH2 0 -13.906 15.413 -12.714 -SEF C7 C CH2 0 -14.406 14.643 -13.913 -SEF C8 C CH2 0 -15.278 13.459 -13.573 -SEF C9 C CH2 0 -16.071 12.940 -14.748 -SEF C01 C CH2 0 -7.283 16.502 -7.710 -SEF N01 N NH1 0 -15.583 8.949 -13.126 -SEF O01 O O2 0 -16.240 10.554 -14.509 -SEF C02 C CH3 0 -6.713 17.792 -8.151 -SEF O02 O O 0 -17.788 9.182 -13.594 -SEF C10 C CH2 0 -16.984 11.798 -14.398 -SEF C12 C C 0 -16.636 9.534 -13.729 -SEF C14 C CH2 0 -15.730 7.828 -12.206 -SEF C15 C CH2 0 -16.225 8.252 -10.834 -SEF C16 C CH2 0 -15.281 9.181 -10.092 -SEF C17 C CH2 0 -14.005 8.518 -9.605 -SEF C18 C CH2 0 -13.126 9.428 -8.756 -SEF C19 C CSP 0 -12.390 10.429 -9.568 -SEF C20 C CSP 0 -11.805 11.192 -10.254 -SEF H1 H H 0 -10.580 13.910 -7.353 -SEF H1A H H 0 -9.311 14.276 -8.222 -SEF H2 H H 0 -10.387 16.232 -8.983 -SEF H41 H H 0 -11.655 15.882 -8.101 -SEF H3 H H 0 -12.055 13.963 -9.398 -SEF H61 H H 0 -10.752 14.248 -10.251 -SEF H4 H H 0 -11.742 16.191 -11.120 -SEF H4A H H 0 -13.044 15.914 -10.262 -SEF H5 H H 0 -13.304 13.868 -11.513 -SEF H5A H H 0 -12.152 14.387 -12.468 -SEF H6 H H 0 -13.509 16.255 -13.024 -SEF H6A H H 0 -14.672 15.638 -12.143 -SEF H7 H H 0 -13.632 14.326 -14.427 -SEF H7A H H 0 -14.915 15.253 -14.488 -SEF H8 H H 0 -15.898 13.719 -12.859 -SEF H8A H H 0 -14.710 12.737 -13.227 -SEF H9 H H 0 -15.449 12.648 -15.447 -SEF H9A H H 0 -16.609 13.672 -15.116 -SEF H01 H H 0 -7.587 15.990 -8.488 -SEF H201 H H 0 -6.598 15.979 -7.245 -SEF HN01 H H 0 -14.778 9.248 -13.289 -SEF H02 H H 0 -5.908 17.630 -8.669 -SEF H02A H H 0 -6.495 18.332 -7.375 -SEF H24 H H 0 -7.362 18.262 -8.700 -SEF H10 H H 0 -17.748 11.780 -15.013 -SEF H10A H H 0 -17.323 11.909 -13.484 -SEF H14 H H 0 -14.863 7.381 -12.111 -SEF H14A H H 0 -16.359 7.180 -12.588 -SEF H15 H H 0 -16.369 7.448 -10.290 -SEF H15A H H 0 -17.092 8.700 -10.937 -SEF H16 H H 0 -15.753 9.556 -9.318 -SEF H16A H H 0 -15.041 9.927 -10.681 -SEF H17 H H 0 -13.488 8.217 -10.381 -SEF H17A H H 0 -14.242 7.726 -9.078 -SEF H18 H H 0 -12.476 8.881 -8.261 -SEF H18A H H 0 -13.685 9.900 -8.100 -SEF H20 H H 0 -11.393 11.823 -10.836 +SEF F F F F 0 -10.357 16.176 -5.423 +SEF C1 C1 C CH2 0 -10.085 14.608 -7.621 +SEF O1 O1 O O 0 -8.343 14.714 -5.446 +SEF P1 P1 P P 0 -9.242 15.531 -6.301 +SEF C2 C2 C CH2 0 -10.929 15.474 -8.558 +SEF O2 O2 O O2 0 -8.501 16.801 -6.924 +SEF C3 C3 C CH2 0 -11.487 14.708 -9.758 +SEF C4 C4 C CH2 0 -12.424 15.511 -10.660 +SEF C5 C5 C CH2 0 -12.928 14.781 -11.904 +SEF C6 C6 C CH2 0 -13.992 15.507 -12.727 +SEF C7 C7 C CH2 0 -14.506 14.787 -13.976 +SEF C8 C8 C CH2 0 -15.561 13.700 -13.765 +SEF C9 C9 C CH2 0 -15.914 12.870 -15.002 +SEF C01 C01 C CH2 0 -7.283 16.687 -7.684 +SEF N01 N01 N NH1 0 -15.610 8.820 -12.928 +SEF O01 O01 O O 0 -15.958 10.649 -14.133 +SEF C02 C02 C CH3 0 -6.764 18.013 -8.015 +SEF O02 O02 O O 0 -17.758 9.425 -13.401 +SEF C10 C10 C CH2 0 -16.790 11.666 -14.744 +SEF C12 C12 C C 0 -16.555 9.616 -13.485 +SEF C14 C14 C CH2 0 -15.904 7.660 -12.078 +SEF C15 C15 C CH2 0 -16.233 8.021 -10.617 +SEF C16 C16 C CH2 0 -15.316 9.003 -9.884 +SEF C17 C17 C CH2 0 -13.930 8.494 -9.458 +SEF C18 C18 C CH2 0 -12.971 9.563 -8.924 +SEF C19 C19 C CSP 0 -12.402 10.412 -9.975 +SEF C20 C20 C CSP 0 -11.948 11.093 -10.823 +SEF H1 H1 H H 0 -10.669 13.932 -7.208 +SEF H1A H1A H H 0 -9.407 14.132 -8.152 +SEF H2 H2 H H 0 -10.377 16.218 -8.884 +SEF H41 H41 H H 0 -11.675 15.858 -8.047 +SEF H3 H3 H H 0 -11.974 13.919 -9.431 +SEF H61 H61 H H 0 -10.734 14.383 -10.300 +SEF H4 H4 H H 0 -11.958 16.326 -10.949 +SEF H4A H4A H H 0 -13.201 15.792 -10.127 +SEF H5 H5 H H 0 -13.293 13.911 -11.628 +SEF H5A H5A H H 0 -12.158 14.599 -12.486 +SEF H6 H6 H H 0 -13.625 16.374 -13.007 +SEF H6A H6A H H 0 -14.758 15.699 -12.141 +SEF H7 H7 H H 0 -13.737 14.387 -14.440 +SEF H7A H7A H H 0 -14.882 15.462 -14.582 +SEF H8 H8 H H 0 -16.381 14.128 -13.433 +SEF H8A H8A H H 0 -15.245 13.093 -13.059 +SEF H9 H9 H H 0 -15.081 12.561 -15.422 +SEF H9A H9A H H 0 -16.369 13.453 -15.649 +SEF H01 H01 H H 0 -7.456 16.189 -8.508 +SEF H201 H201 H H 0 -6.617 16.195 -7.164 +SEF HN01 HN01 H H 0 -14.772 9.008 -13.086 +SEF H02 H02 H H 0 -5.943 17.922 -8.534 +SEF H02A H02A H H 0 -6.576 18.504 -7.192 +SEF H24 H24 H H 0 -7.427 18.501 -8.539 +SEF H10 H10 H H 0 -17.151 11.330 -15.589 +SEF H10A H10A H H 0 -17.539 11.914 -14.162 +SEF H14 H14 H H 0 -15.130 7.060 -12.083 +SEF H14A H14A H H 0 -16.660 7.168 -12.459 +SEF H15 H15 H H 0 -16.265 7.189 -10.095 +SEF H15A H15A H H 0 -17.142 8.393 -10.593 +SEF H16 H16 H H 0 -15.784 9.310 -9.077 +SEF H16A H16A H H 0 -15.193 9.796 -10.452 +SEF H17 H17 H H 0 -13.506 8.054 -10.228 +SEF H17A H17A H H 0 -14.052 7.809 -8.765 +SEF H18 H18 H H 0 -12.240 9.126 -8.442 +SEF H18A H18A H H 0 -13.439 10.129 -8.276 +SEF H20 H20 H H 0 -11.582 11.644 -11.509 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SEF F F(PCOO) +SEF C1 C(CCHH)(PFOO)(H)2 +SEF O1 O(PCFO) +SEF P1 P(CCHH)(OC)(F)(O) +SEF C2 C(CCHH)(CHHP)(H)2 +SEF O2 O(CCHH)(PCFO) +SEF C3 C(CCHH)2(H)2 +SEF C4 C(CCHH)2(H)2 +SEF C5 C(CCHH)2(H)2 +SEF C6 C(CCHH)2(H)2 +SEF C7 C(CCHH)2(H)2 +SEF C8 C(CCHH)2(H)2 +SEF C9 C(CCHH)(CHHO)(H)2 +SEF C01 C(CH3)(OP)(H)2 +SEF N01 N(CCHH)(COO)(H) +SEF O01 O(CCHH)(CNO) +SEF C02 C(CHHO)(H)3 +SEF O02 O(CNO) +SEF C10 C(CCHH)(OC)(H)2 +SEF C12 C(NCH)(OC)(O) +SEF C14 C(CCHH)(NCH)(H)2 +SEF C15 C(CCHH)(CHHN)(H)2 +SEF C16 C(CCHH)2(H)2 +SEF C17 C(CCHH)2(H)2 +SEF C18 C(CCHH)(CC)(H)2 +SEF C19 C(CCHH)(CH) +SEF C20 C(CC)(H) +SEF H1 H(CCHP) +SEF H1A H(CCHP) +SEF H2 H(CCCH) +SEF H41 H(CCCH) +SEF H3 H(CCCH) +SEF H61 H(CCCH) +SEF H4 H(CCCH) +SEF H4A H(CCCH) +SEF H5 H(CCCH) +SEF H5A H(CCCH) +SEF H6 H(CCCH) +SEF H6A H(CCCH) +SEF H7 H(CCCH) +SEF H7A H(CCCH) +SEF H8 H(CCCH) +SEF H8A H(CCCH) +SEF H9 H(CCCH) +SEF H9A H(CCCH) +SEF H01 H(CCHO) +SEF H201 H(CCHO) +SEF HN01 H(NCC) +SEF H02 H(CCHH) +SEF H02A H(CCHH) +SEF H24 H(CCHH) +SEF H10 H(CCHO) +SEF H10A H(CCHO) +SEF H14 H(CCHN) +SEF H14A H(CCHN) +SEF H15 H(CCCH) +SEF H15A H(CCCH) +SEF H16 H(CCCH) +SEF H16A H(CCCH) +SEF H17 H(CCCH) +SEF H17A H(CCCH) +SEF H18 H(CCCH) +SEF H18A H(CCCH) +SEF H20 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SEF C1 P1 SINGLE n 1.822 0.0194 1.822 0.0194 -SEF F P1 SINGLE n 1.549 0.0200 1.549 0.0200 -SEF O1 P1 DOUBLE n 1.504 0.0125 1.504 0.0125 -SEF C1 C2 SINGLE n 1.520 0.0163 1.520 0.0163 -SEF P1 O2 SINGLE n 1.590 0.0138 1.590 0.0138 -SEF C2 C3 SINGLE n 1.523 0.0117 1.523 0.0117 -SEF C3 C4 SINGLE n 1.509 0.0200 1.509 0.0200 -SEF C4 C5 SINGLE n 1.509 0.0200 1.509 0.0200 -SEF C5 C6 SINGLE n 1.509 0.0200 1.509 0.0200 -SEF C6 C7 SINGLE n 1.509 0.0200 1.509 0.0200 -SEF C7 C8 SINGLE n 1.509 0.0200 1.509 0.0200 -SEF C8 C9 SINGLE n 1.509 0.0200 1.509 0.0200 -SEF C9 C10 SINGLE n 1.500 0.0200 1.500 0.0200 -SEF O2 C01 SINGLE n 1.458 0.0152 1.458 0.0152 -SEF N01 C14 SINGLE n 1.455 0.0131 1.455 0.0131 -SEF O01 C12 SINGLE n 1.341 0.0101 1.341 0.0101 -SEF C01 C02 SINGLE n 1.477 0.0200 1.477 0.0200 -SEF O02 C12 DOUBLE n 1.210 0.0102 1.210 0.0102 -SEF O01 C10 SINGLE n 1.451 0.0100 1.451 0.0100 -SEF N01 C12 SINGLE n 1.340 0.0141 1.340 0.0141 -SEF C14 C15 SINGLE n 1.517 0.0143 1.517 0.0143 -SEF C15 C16 SINGLE n 1.514 0.0200 1.514 0.0200 -SEF C16 C17 SINGLE n 1.517 0.0200 1.517 0.0200 -SEF C17 C18 SINGLE n 1.524 0.0200 1.524 0.0200 -SEF C18 C19 SINGLE n 1.485 0.0200 1.485 0.0200 -SEF C19 C20 TRIPLE n 1.180 0.0167 1.180 0.0167 -SEF C1 H1 SINGLE n 1.089 0.0100 0.980 0.0122 -SEF C1 H1A SINGLE n 1.089 0.0100 0.980 0.0122 -SEF C2 H2 SINGLE n 1.089 0.0100 0.980 0.0160 -SEF C2 H41 SINGLE n 1.089 0.0100 0.980 0.0160 -SEF C3 H3 SINGLE n 1.089 0.0100 0.981 0.0163 -SEF C3 H61 SINGLE n 1.089 0.0100 0.981 0.0163 -SEF C4 H4 SINGLE n 1.089 0.0100 0.981 0.0163 -SEF C4 H4A SINGLE n 1.089 0.0100 0.981 0.0163 -SEF C5 H5 SINGLE n 1.089 0.0100 0.981 0.0163 -SEF C5 H5A SINGLE n 1.089 0.0100 0.981 0.0163 -SEF C6 H6 SINGLE n 1.089 0.0100 0.981 0.0163 -SEF C6 H6A SINGLE n 1.089 0.0100 0.981 0.0163 -SEF C7 H7 SINGLE n 1.089 0.0100 0.981 0.0163 -SEF C7 H7A SINGLE n 1.089 0.0100 0.981 0.0163 -SEF C8 H8 SINGLE n 1.089 0.0100 0.981 0.0163 -SEF C8 H8A SINGLE n 1.089 0.0100 0.981 0.0163 -SEF C9 H9 SINGLE n 1.089 0.0100 0.980 0.0166 -SEF C9 H9A SINGLE n 1.089 0.0100 0.980 0.0166 -SEF C01 H01 SINGLE n 1.089 0.0100 0.980 0.0146 -SEF C01 H201 SINGLE n 1.089 0.0100 0.980 0.0146 -SEF N01 HN01 SINGLE n 1.016 0.0100 0.872 0.0200 -SEF C02 H02 SINGLE n 1.089 0.0100 0.971 0.0156 -SEF C02 H02A SINGLE n 1.089 0.0100 0.971 0.0156 -SEF C02 H24 SINGLE n 1.089 0.0100 0.971 0.0156 -SEF C10 H10 SINGLE n 1.089 0.0100 0.981 0.0134 -SEF C10 H10A SINGLE n 1.089 0.0100 0.981 0.0134 -SEF C14 H14 SINGLE n 1.089 0.0100 0.981 0.0152 -SEF C14 H14A SINGLE n 1.089 0.0100 0.981 0.0152 -SEF C15 H15 SINGLE n 1.089 0.0100 0.981 0.0160 -SEF C15 H15A SINGLE n 1.089 0.0100 0.981 0.0160 -SEF C16 H16 SINGLE n 1.089 0.0100 0.981 0.0163 -SEF C16 H16A SINGLE n 1.089 0.0100 0.981 0.0163 -SEF C17 H17 SINGLE n 1.089 0.0100 0.980 0.0146 -SEF C17 H17A SINGLE n 1.089 0.0100 0.980 0.0146 -SEF C18 H18 SINGLE n 1.089 0.0100 0.983 0.0183 -SEF C18 H18A SINGLE n 1.089 0.0100 0.983 0.0183 -SEF C20 H20 SINGLE n 1.048 0.0100 0.950 0.0200 +SEF C1 P1 SINGLE n 1.817 0.0200 1.817 0.0200 +SEF F P1 SINGLE n 1.551 0.0200 1.551 0.0200 +SEF O1 P1 DOUBLE n 1.483 0.0100 1.483 0.0100 +SEF C1 C2 SINGLE n 1.522 0.0172 1.522 0.0172 +SEF P1 O2 SINGLE n 1.589 0.0175 1.589 0.0175 +SEF C2 C3 SINGLE n 1.523 0.0117 1.523 0.0117 +SEF C3 C4 SINGLE n 1.523 0.0122 1.523 0.0122 +SEF C4 C5 SINGLE n 1.523 0.0122 1.523 0.0122 +SEF C5 C6 SINGLE n 1.523 0.0122 1.523 0.0122 +SEF C6 C7 SINGLE n 1.523 0.0122 1.523 0.0122 +SEF C7 C8 SINGLE n 1.523 0.0122 1.523 0.0122 +SEF C8 C9 SINGLE n 1.526 0.0107 1.526 0.0107 +SEF C9 C10 SINGLE n 1.500 0.0200 1.500 0.0200 +SEF O2 C01 SINGLE n 1.439 0.0200 1.439 0.0200 +SEF N01 C14 SINGLE n 1.464 0.0100 1.464 0.0100 +SEF O01 C12 SINGLE n 1.351 0.0100 1.351 0.0100 +SEF C01 C02 SINGLE n 1.462 0.0200 1.462 0.0200 +SEF O02 C12 DOUBLE n 1.217 0.0100 1.217 0.0100 +SEF O01 C10 SINGLE n 1.442 0.0132 1.442 0.0132 +SEF N01 C12 SINGLE n 1.346 0.0125 1.346 0.0125 +SEF C14 C15 SINGLE n 1.521 0.0200 1.521 0.0200 +SEF C15 C16 SINGLE n 1.525 0.0102 1.525 0.0102 +SEF C16 C17 SINGLE n 1.518 0.0200 1.518 0.0200 +SEF C17 C18 SINGLE n 1.523 0.0200 1.523 0.0200 +SEF C18 C19 SINGLE n 1.465 0.0110 1.465 0.0110 +SEF C19 C20 TRIPLE n 1.178 0.0132 1.178 0.0132 +SEF C1 H1 SINGLE n 1.092 0.0100 0.983 0.0195 +SEF C1 H1A SINGLE n 1.092 0.0100 0.983 0.0195 +SEF C2 H2 SINGLE n 1.092 0.0100 0.982 0.0163 +SEF C2 H41 SINGLE n 1.092 0.0100 0.982 0.0163 +SEF C3 H3 SINGLE n 1.092 0.0100 0.982 0.0163 +SEF C3 H61 SINGLE n 1.092 0.0100 0.982 0.0163 +SEF C4 H4 SINGLE n 1.092 0.0100 0.982 0.0163 +SEF C4 H4A SINGLE n 1.092 0.0100 0.982 0.0163 +SEF C5 H5 SINGLE n 1.092 0.0100 0.982 0.0163 +SEF C5 H5A SINGLE n 1.092 0.0100 0.982 0.0163 +SEF C6 H6 SINGLE n 1.092 0.0100 0.982 0.0163 +SEF C6 H6A SINGLE n 1.092 0.0100 0.982 0.0163 +SEF C7 H7 SINGLE n 1.092 0.0100 0.982 0.0163 +SEF C7 H7A SINGLE n 1.092 0.0100 0.982 0.0163 +SEF C8 H8 SINGLE n 1.092 0.0100 0.982 0.0163 +SEF C8 H8A SINGLE n 1.092 0.0100 0.982 0.0163 +SEF C9 H9 SINGLE n 1.092 0.0100 0.982 0.0161 +SEF C9 H9A SINGLE n 1.092 0.0100 0.982 0.0161 +SEF C01 H01 SINGLE n 1.092 0.0100 0.978 0.0152 +SEF C01 H201 SINGLE n 1.092 0.0100 0.978 0.0152 +SEF N01 HN01 SINGLE n 1.013 0.0120 0.871 0.0200 +SEF C02 H02 SINGLE n 1.092 0.0100 0.976 0.0140 +SEF C02 H02A SINGLE n 1.092 0.0100 0.976 0.0140 +SEF C02 H24 SINGLE n 1.092 0.0100 0.976 0.0140 +SEF C10 H10 SINGLE n 1.092 0.0100 0.979 0.0159 +SEF C10 H10A SINGLE n 1.092 0.0100 0.979 0.0159 +SEF C14 H14 SINGLE n 1.092 0.0100 0.979 0.0175 +SEF C14 H14A SINGLE n 1.092 0.0100 0.979 0.0175 +SEF C15 H15 SINGLE n 1.092 0.0100 0.982 0.0161 +SEF C15 H15A SINGLE n 1.092 0.0100 0.982 0.0161 +SEF C16 H16 SINGLE n 1.092 0.0100 0.982 0.0163 +SEF C16 H16A SINGLE n 1.092 0.0100 0.982 0.0163 +SEF C17 H17 SINGLE n 1.092 0.0100 0.982 0.0149 +SEF C17 H17A SINGLE n 1.092 0.0100 0.982 0.0149 +SEF C18 H18 SINGLE n 1.092 0.0100 0.979 0.0200 +SEF C18 H18A SINGLE n 1.092 0.0100 0.979 0.0200 +SEF C20 H20 SINGLE n 1.044 0.0220 0.953 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -165,124 +235,125 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SEF P1 C1 C2 114.025 1.50 -SEF P1 C1 H1 108.697 1.50 -SEF P1 C1 H1A 108.697 1.50 -SEF C2 C1 H1 108.554 1.50 -SEF C2 C1 H1A 108.554 1.50 -SEF H1 C1 H1A 107.498 1.50 -SEF C1 P1 F 104.320 1.50 -SEF C1 P1 O1 107.585 2.44 -SEF C1 P1 O2 105.177 2.72 -SEF F P1 O1 109.240 3.00 -SEF F P1 O2 99.823 2.33 -SEF O1 P1 O2 109.115 3.00 -SEF C1 C2 C3 112.125 1.58 -SEF C1 C2 H2 109.217 1.50 -SEF C1 C2 H41 109.217 1.50 -SEF C3 C2 H2 109.087 1.50 -SEF C3 C2 H41 109.087 1.50 -SEF H2 C2 H41 107.744 1.50 -SEF P1 O2 C01 122.143 1.53 -SEF C2 C3 C4 113.860 1.50 -SEF C2 C3 H3 108.776 1.50 -SEF C2 C3 H61 108.776 1.50 -SEF C4 C3 H3 108.698 1.50 -SEF C4 C3 H61 108.698 1.50 -SEF H3 C3 H61 107.646 1.50 -SEF C3 C4 C5 114.243 1.69 -SEF C3 C4 H4 108.698 1.50 -SEF C3 C4 H4A 108.698 1.50 -SEF C5 C4 H4 108.698 1.50 -SEF C5 C4 H4A 108.698 1.50 -SEF H4 C4 H4A 107.646 1.50 -SEF C4 C5 C6 114.243 1.69 -SEF C4 C5 H5 108.698 1.50 -SEF C4 C5 H5A 108.698 1.50 -SEF C6 C5 H5 108.698 1.50 -SEF C6 C5 H5A 108.698 1.50 -SEF H5 C5 H5A 107.646 1.50 -SEF C5 C6 C7 114.243 1.69 -SEF C5 C6 H6 108.698 1.50 -SEF C5 C6 H6A 108.698 1.50 -SEF C7 C6 H6 108.698 1.50 -SEF C7 C6 H6A 108.698 1.50 -SEF H6 C6 H6A 107.646 1.50 -SEF C6 C7 C8 114.243 1.69 -SEF C6 C7 H7 108.698 1.50 -SEF C6 C7 H7A 108.698 1.50 -SEF C8 C7 H7 108.698 1.50 -SEF C8 C7 H7A 108.698 1.50 -SEF H7 C7 H7A 107.646 1.50 -SEF C7 C8 C9 113.259 1.53 -SEF C7 C8 H8 108.698 1.50 -SEF C7 C8 H8A 108.698 1.50 -SEF C9 C8 H8 108.902 1.50 -SEF C9 C8 H8A 108.902 1.50 -SEF H8 C8 H8A 107.646 1.50 -SEF C8 C9 C10 113.402 1.80 -SEF C8 C9 H9 108.944 1.50 -SEF C8 C9 H9A 108.944 1.50 -SEF C10 C9 H9 108.852 1.50 -SEF C10 C9 H9A 108.852 1.50 -SEF H9 C9 H9A 107.788 1.50 -SEF O2 C01 C02 109.382 2.49 -SEF O2 C01 H01 109.739 1.50 -SEF O2 C01 H201 109.739 1.50 -SEF C02 C01 H01 109.788 1.50 -SEF C02 C01 H201 109.788 1.50 -SEF H01 C01 H201 108.343 1.50 -SEF C14 N01 C12 121.872 1.50 -SEF C14 N01 HN01 118.828 1.50 -SEF C12 N01 HN01 119.301 1.50 -SEF C12 O01 C10 115.826 1.50 -SEF C01 C02 H02 109.474 1.50 -SEF C01 C02 H02A 109.474 1.50 -SEF C01 C02 H24 109.474 1.50 -SEF H02 C02 H02A 109.410 1.50 -SEF H02 C02 H24 109.410 1.50 -SEF H02A C02 H24 109.410 1.50 -SEF C9 C10 O01 108.354 1.95 -SEF C9 C10 H10 109.912 1.50 -SEF C9 C10 H10A 109.912 1.50 -SEF O01 C10 H10 109.611 1.50 -SEF O01 C10 H10A 109.611 1.50 -SEF H10 C10 H10A 108.375 1.50 -SEF O01 C12 O02 124.665 1.50 -SEF O01 C12 N01 110.973 1.50 -SEF O02 C12 N01 124.362 1.50 -SEF N01 C14 C15 112.766 1.50 -SEF N01 C14 H14 109.015 1.50 -SEF N01 C14 H14A 109.015 1.50 -SEF C15 C14 H14 109.197 1.51 -SEF C15 C14 H14A 109.197 1.51 -SEF H14 C14 H14A 107.877 1.50 -SEF C14 C15 C16 113.159 3.00 -SEF C14 C15 H15 108.956 1.50 -SEF C14 C15 H15A 108.956 1.50 -SEF C16 C15 H15 109.041 1.50 -SEF C16 C15 H15A 109.041 1.50 -SEF H15 C15 H15A 107.927 1.57 -SEF C15 C16 C17 113.853 2.32 -SEF C15 C16 H16 108.806 1.50 -SEF C15 C16 H16A 108.806 1.50 -SEF C17 C16 H16 108.698 1.50 -SEF C17 C16 H16A 108.698 1.50 -SEF H16 C16 H16A 107.646 1.50 -SEF C16 C17 C18 113.671 1.89 -SEF C16 C17 H17 108.698 1.50 -SEF C16 C17 H17A 108.698 1.50 -SEF C18 C17 H17 108.651 1.50 -SEF C18 C17 H17A 108.651 1.50 -SEF H17 C17 H17A 107.646 1.50 -SEF C17 C18 C19 112.608 2.15 -SEF C17 C18 H18 109.246 1.50 -SEF C17 C18 H18A 109.246 1.50 -SEF C19 C18 H18 108.843 1.50 -SEF C19 C18 H18A 108.843 1.50 -SEF H18 C18 H18A 107.879 1.85 -SEF C18 C19 C20 177.570 1.50 -SEF C19 C20 H20 179.884 1.50 +SEF P1 C1 C2 114.462 1.71 +SEF P1 C1 H1 108.638 1.50 +SEF P1 C1 H1A 108.638 1.50 +SEF C2 C1 H1 108.411 1.50 +SEF C2 C1 H1A 108.411 1.50 +SEF H1 C1 H1A 107.630 1.50 +SEF C1 P1 F 104.480 1.85 +SEF C1 P1 O1 107.876 3.00 +SEF C1 P1 O2 102.985 3.00 +SEF F P1 O1 106.913 3.00 +SEF F P1 O2 100.213 3.00 +SEF O1 P1 O2 108.989 3.00 +SEF C1 C2 C3 112.430 1.50 +SEF C1 C2 H2 109.074 1.50 +SEF C1 C2 H41 109.074 1.50 +SEF C3 C2 H2 109.014 1.50 +SEF C3 C2 H41 109.014 1.50 +SEF H2 C2 H41 107.746 1.50 +SEF P1 O2 C01 122.043 1.79 +SEF C2 C3 C4 113.610 2.50 +SEF C2 C3 H3 108.838 1.50 +SEF C2 C3 H61 108.838 1.50 +SEF C4 C3 H3 108.648 1.50 +SEF C4 C3 H61 108.648 1.50 +SEF H3 C3 H61 107.566 1.82 +SEF C3 C4 C5 114.444 3.00 +SEF C3 C4 H4 108.648 1.50 +SEF C3 C4 H4A 108.648 1.50 +SEF C5 C4 H4 108.648 1.50 +SEF C5 C4 H4A 108.648 1.50 +SEF H4 C4 H4A 107.566 1.82 +SEF C4 C5 C6 114.444 3.00 +SEF C4 C5 H5 108.648 1.50 +SEF C4 C5 H5A 108.648 1.50 +SEF C6 C5 H5 108.648 1.50 +SEF C6 C5 H5A 108.648 1.50 +SEF H5 C5 H5A 107.566 1.82 +SEF C5 C6 C7 114.444 3.00 +SEF C5 C6 H6 108.648 1.50 +SEF C5 C6 H6A 108.648 1.50 +SEF C7 C6 H6 108.648 1.50 +SEF C7 C6 H6A 108.648 1.50 +SEF H6 C6 H6A 107.566 1.82 +SEF C6 C7 C8 114.444 3.00 +SEF C6 C7 H7 108.648 1.50 +SEF C6 C7 H7A 108.648 1.50 +SEF C8 C7 H7 108.648 1.50 +SEF C8 C7 H7A 108.648 1.50 +SEF H7 C7 H7A 107.566 1.82 +SEF C7 C8 C9 113.373 3.00 +SEF C7 C8 H8 108.648 1.50 +SEF C7 C8 H8A 108.648 1.50 +SEF C9 C8 H8 108.850 1.50 +SEF C9 C8 H8A 108.850 1.50 +SEF H8 C8 H8A 107.566 1.82 +SEF C8 C9 C10 113.343 3.00 +SEF C8 C9 H9 108.918 1.50 +SEF C8 C9 H9A 108.918 1.50 +SEF C10 C9 H9 108.875 1.50 +SEF C10 C9 H9A 108.875 1.50 +SEF H9 C9 H9A 107.780 1.50 +SEF O2 C01 C02 110.217 3.00 +SEF O2 C01 H01 109.524 1.50 +SEF O2 C01 H201 109.524 1.50 +SEF C02 C01 H01 109.562 1.61 +SEF C02 C01 H201 109.562 1.61 +SEF H01 C01 H201 108.207 1.50 +SEF C14 N01 C12 122.240 1.82 +SEF C14 N01 HN01 118.738 1.50 +SEF C12 N01 HN01 119.022 3.00 +SEF C12 O01 C10 115.707 1.50 +SEF C01 C02 H02 109.469 1.83 +SEF C01 C02 H02A 109.469 1.83 +SEF C01 C02 H24 109.469 1.83 +SEF H02 C02 H02A 109.425 1.50 +SEF H02 C02 H24 109.425 1.50 +SEF H02A C02 H24 109.425 1.50 +SEF C9 C10 O01 108.128 3.00 +SEF C9 C10 H10 109.893 1.50 +SEF C9 C10 H10A 109.893 1.50 +SEF O01 C10 H10 109.544 2.73 +SEF O01 C10 H10A 109.544 2.73 +SEF H10 C10 H10A 108.496 1.95 +SEF O01 C12 O02 124.800 1.72 +SEF O01 C12 N01 110.683 1.50 +SEF O02 C12 N01 124.517 1.50 +SEF N01 C14 C15 112.629 1.63 +SEF N01 C14 H14 109.114 1.50 +SEF N01 C14 H14A 109.114 1.50 +SEF C15 C14 H14 109.172 2.35 +SEF C15 C14 H14A 109.172 2.35 +SEF H14 C14 H14A 107.932 1.94 +SEF C14 C15 C16 113.186 3.00 +SEF C14 C15 H15 108.991 1.50 +SEF C14 C15 H15A 108.991 1.50 +SEF C16 C15 H15 108.993 1.92 +SEF C16 C15 H15A 108.993 1.92 +SEF H15 C15 H15A 107.958 2.23 +SEF C15 C16 C17 113.864 3.00 +SEF C15 C16 H16 108.819 1.50 +SEF C15 C16 H16A 108.819 1.50 +SEF C17 C16 H16 108.648 1.50 +SEF C17 C16 H16A 108.648 1.50 +SEF H16 C16 H16A 107.566 1.82 +SEF C16 C17 C18 113.762 2.39 +SEF C16 C17 H17 108.648 1.50 +SEF C16 C17 H17A 108.648 1.50 +SEF C18 C17 H17 108.822 1.50 +SEF C18 C17 H17A 108.822 1.50 +SEF H17 C17 H17A 107.566 1.82 +SEF C17 C18 C19 113.216 3.00 +SEF C17 C18 H18 109.283 1.50 +SEF C17 C18 H18A 109.283 1.50 +SEF C19 C18 H18 108.996 1.50 +SEF C19 C18 H18A 108.996 1.50 +SEF H18 C18 H18A 107.484 3.00 +SEF C18 C19 C20 180.000 3.00 +SEF C19 C20 H20 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -293,29 +364,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -SEF sp3_sp3_67 C6 C7 C8 C9 180.000 10.0 3 -SEF sp3_sp3_76 C7 C8 C9 C10 180.000 10.0 3 -SEF sp3_sp3_85 O01 C10 C9 C8 180.000 10.0 3 -SEF sp3_sp3_97 O2 C01 C02 H02 180.000 10.0 3 -SEF sp2_sp2_3 O01 C12 N01 C14 180.000 5.0 2 -SEF sp2_sp3_2 C12 N01 C14 C15 120.000 10.0 6 -SEF sp3_sp3_106 C9 C10 O01 C12 180.000 10.0 3 -SEF sp2_sp2_1 O02 C12 O01 C10 180.000 5.0 2 -SEF sp3_sp3_1 C2 C1 P1 F 180.000 10.0 3 -SEF sp3_sp3_10 P1 C1 C2 C3 180.000 10.0 3 -SEF sp3_sp3_109 N01 C14 C15 C16 180.000 10.0 3 -SEF sp3_sp3_118 C14 C15 C16 C17 180.000 10.0 3 -SEF sp3_sp3_127 C15 C16 C17 C18 180.000 10.0 3 -SEF sp3_sp3_136 C16 C17 C18 C19 180.000 10.0 3 -SEF sp3_sp3_145 C20 C19 C18 C17 180.000 10.0 3 -SEF other_tor_1 C18 C19 C20 H20 180.000 10.0 1 -SEF sp3_sp3_19 C01 O2 P1 C1 180.000 10.0 3 -SEF sp3_sp3_22 C1 C2 C3 C4 180.000 10.0 3 -SEF sp3_sp3_94 C02 C01 O2 P1 180.000 10.0 3 -SEF sp3_sp3_31 C2 C3 C4 C5 180.000 10.0 3 -SEF sp3_sp3_40 C3 C4 C5 C6 180.000 10.0 3 -SEF sp3_sp3_49 C4 C5 C6 C7 180.000 10.0 3 -SEF sp3_sp3_58 C5 C6 C7 C8 180.000 10.0 3 +SEF sp3_sp3_1 C6 C7 C8 C9 180.000 10.0 3 +SEF sp3_sp3_2 C7 C8 C9 C10 180.000 10.0 3 +SEF sp3_sp3_3 O01 C10 C9 C8 180.000 10.0 3 +SEF sp3_sp3_4 O2 C01 C02 H02 180.000 10.0 3 +SEF sp2_sp2_1 O01 C12 N01 C14 180.000 5.0 2 +SEF sp2_sp3_1 C12 N01 C14 C15 120.000 20.0 6 +SEF sp2_sp3_2 C9 C10 O01 C12 180.000 20.0 3 +SEF sp2_sp2_2 O02 C12 O01 C10 180.000 5.0 2 +SEF sp3_sp3_5 C2 C1 P1 F 180.000 10.0 3 +SEF sp3_sp3_6 P1 C1 C2 C3 180.000 10.0 3 +SEF sp3_sp3_7 N01 C14 C15 C16 180.000 10.0 3 +SEF sp3_sp3_8 C14 C15 C16 C17 180.000 10.0 3 +SEF sp3_sp3_9 C15 C16 C17 C18 180.000 10.0 3 +SEF sp3_sp3_10 C16 C17 C18 C19 180.000 10.0 3 +SEF sp3_sp3_11 C01 O2 P1 C1 180.000 10.0 3 +SEF sp3_sp3_12 C1 C2 C3 C4 180.000 10.0 3 +SEF sp3_sp3_13 C02 C01 O2 P1 180.000 10.0 3 +SEF sp3_sp3_14 C2 C3 C4 C5 180.000 10.0 3 +SEF sp3_sp3_15 C3 C4 C5 C6 180.000 10.0 3 +SEF sp3_sp3_16 C4 C5 C6 C7 180.000 10.0 3 +SEF sp3_sp3_17 C5 C6 C7 C8 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -324,39 +394,42 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -SEF chir_1 P1 F O2 O1 negative +SEF chir_1 P1 F O2 O1 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -SEF plan-1 C12 0.020 -SEF plan-1 C14 0.020 -SEF plan-1 HN01 0.020 -SEF plan-1 N01 0.020 -SEF plan-2 C12 0.020 -SEF plan-2 N01 0.020 -SEF plan-2 O01 0.020 -SEF plan-2 O02 0.020 +SEF plan-1 C12 0.020 +SEF plan-1 C14 0.020 +SEF plan-1 HN01 0.020 +SEF plan-1 N01 0.020 +SEF plan-2 C12 0.020 +SEF plan-2 N01 0.020 +SEF plan-2 O01 0.020 +SEF plan-2 O02 0.020 + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -SEF SMILES ACDLabs 12.01 FP(=O)(OCC)CCCCCCCCCCOC(=O)NCCCCCC#C -SEF InChI InChI 1.03 InChI=1S/C20H37FNO4P/c1-3-5-6-11-14-17-22-20(23)25-18-15-12-9-7-8-10-13-16-19-27(21,24)26-4-2/h1H,4-19H2,2H3,(H,22,23)/t27-/m1/s1 -SEF InChIKey InChI 1.03 JFCFPSBLBVUKMV-HHHXNRCGSA-N -SEF SMILES_CANONICAL CACTVS 3.370 CCO[P@](F)(=O)CCCCCCCCCCOC(=O)NCCCCCC#C -SEF SMILES CACTVS 3.370 CCO[P](F)(=O)CCCCCCCCCCOC(=O)NCCCCCC#C -SEF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CCO[P@](=O)(CCCCCCCCCCOC(=O)NCCCCCC#C)F -SEF SMILES "OpenEye OEToolkits" 1.7.6 CCOP(=O)(CCCCCCCCCCOC(=O)NCCCCCC#C)F +SEF SMILES ACDLabs 12.01 "FP(=O)(OCC)CCCCCCCCCCOC(=O)NCCCCCC#C" +SEF InChI InChI 1.03 "InChI=1S/C20H37FNO4P/c1-3-5-6-11-14-17-22-20(23)25-18-15-12-9-7-8-10-13-16-19-27(21,24)26-4-2/h1H,4-19H2,2H3,(H,22,23)/t27-/m1/s1" +SEF InChIKey InChI 1.03 JFCFPSBLBVUKMV-HHHXNRCGSA-N +SEF SMILES_CANONICAL CACTVS 3.370 "CCO[P@](F)(=O)CCCCCCCCCCOC(=O)NCCCCCC#C" +SEF SMILES CACTVS 3.370 "CCO[P](F)(=O)CCCCCCCCCCOC(=O)NCCCCCC#C" +SEF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCO[P@](=O)(CCCCCCCCCCOC(=O)NCCCCCC#C)F" +SEF SMILES "OpenEye OEToolkits" 1.7.6 "CCOP(=O)(CCCCCCCCCCOC(=O)NCCCCCC#C)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -SEF acedrg 243 "dictionary generator" -SEF acedrg_database 11 "data source" -SEF rdkit 2017.03.2 "Chemoinformatics tool" -SEF refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SEF acedrg 326 "dictionary generator" +SEF acedrg_database 12 "data source" +SEF rdkit 2023.03.3 "Chemoinformatics tool" +SEF servalcat 0.4.120 'optimization tool' diff --git a/s/SJM.cif b/s/SJM.cif index 4cd87f8be..07568cd46 100644 --- a/s/SJM.cif +++ b/s/SJM.cif @@ -7,163 +7,234 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -SJM SJM ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]but-2-ynamide NON-POLYMER 65 37 . +SJM SJM "~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]but-2-ynamide" NON-POLYMER 65 37 . data_comp_SJM loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SJM C4 C C 0 108.466 -15.560 51.734 -SJM C14 C CR16 0 108.396 -20.078 50.286 -SJM C11 C CR66 0 106.644 -19.747 52.474 -SJM C7 C CR6 0 107.661 -17.562 52.966 -SJM C8 C CR16 0 106.805 -17.412 54.025 -SJM C9 C CR16 0 105.861 -18.410 54.332 -SJM C10 C CR16 0 105.776 -19.548 53.583 -SJM C12 C CR66 0 107.608 -18.739 52.152 -SJM C13 C CR16 0 108.474 -18.943 51.042 -SJM C3 C CSP 0 109.629 -14.777 51.454 -SJM C1 C CH3 0 111.558 -12.994 50.986 -SJM C15 C CR6 0 107.453 -21.093 50.579 -SJM C16 C CR6 0 106.585 -20.923 51.668 -SJM C18 C CR6 0 105.920 -22.994 52.768 -SJM C19 C CR6 0 104.854 -23.824 53.184 -SJM C2 C CSP 0 110.542 -13.987 51.400 -SJM C20 C CR16 0 105.142 -24.921 53.993 -SJM C21 C CR16 0 106.449 -25.170 54.364 -SJM C22 C CR16 0 107.431 -24.306 53.911 -SJM C24 C CR6 0 103.440 -23.568 52.790 -SJM C25 C CR16 0 102.658 -22.596 53.402 -SJM C26 C CR16 0 101.359 -22.464 52.943 -SJM C28 C CR6 0 101.662 -24.141 51.419 -SJM C31 C CH1 0 101.459 -26.333 50.253 -SJM C33 C CH2 0 100.244 -27.101 49.743 -SJM C34 C CH2 0 100.586 -28.567 49.487 -SJM C35 C CH2 0 101.807 -28.686 48.596 -SJM C37 C CH2 0 102.650 -26.532 49.301 -SJM C38 C CH3 0 107.385 -22.339 49.732 -SJM N23 N NRD6 0 107.185 -23.235 53.125 -SJM N27 N NRD6 0 100.845 -23.213 51.966 -SJM N29 N NRD6 0 102.951 -24.340 51.802 -SJM N30 N NH1 0 101.163 -24.915 50.421 -SJM N36 N NT1 0 102.957 -27.960 49.150 -SJM N6 N NH1 0 108.600 -16.543 52.678 -SJM O17 O O2 0 105.643 -21.919 51.973 -SJM O5 O O 0 107.427 -15.315 51.129 -SJM H1 H H 0 108.981 -20.189 49.557 -SJM H2 H H 0 106.848 -16.631 54.557 -SJM H3 H H 0 105.278 -18.288 55.069 -SJM H4 H H 0 105.137 -20.202 53.806 -SJM H5 H H 0 109.112 -18.286 50.821 -SJM H6 H H 0 112.445 -13.331 51.197 -SJM H7 H H 0 111.408 -12.158 51.465 -SJM H8 H H 0 111.491 -12.841 50.025 -SJM H9 H H 0 104.441 -25.491 54.284 -SJM H10 H H 0 106.664 -25.906 54.911 -SJM H11 H H 0 108.323 -24.471 54.160 -SJM H12 H H 0 102.994 -22.058 54.088 -SJM H13 H H 0 100.804 -21.805 53.345 -SJM H32 H H 0 101.706 -26.712 51.134 -SJM H14 H H 0 99.519 -27.043 50.410 -SJM H15 H H 0 99.924 -26.686 48.906 -SJM H16 H H 0 99.825 -29.015 49.054 -SJM H17 H H 0 100.764 -29.020 50.341 -SJM H18 H H 0 101.598 -28.325 47.710 -SJM H19 H H 0 102.043 -29.631 48.494 -SJM H20 H H 0 103.436 -26.066 49.656 -SJM H21 H H 0 102.437 -26.150 48.424 -SJM H22 H H 0 106.468 -22.495 49.455 -SJM H23 H H 0 107.699 -23.100 50.247 -SJM H24 H H 0 107.944 -22.231 48.945 -SJM H25 H H 0 100.633 -24.529 49.843 -SJM H26 H H 0 103.643 -28.057 48.596 -SJM H28 H H 0 109.337 -16.538 53.149 +SJM C4 C1 C C 0 7.390 0.560 2.520 +SJM C14 C2 C CR16 0 4.275 -2.197 -1.317 +SJM C11 C3 C CR66 0 2.873 -0.723 0.605 +SJM C7 C4 C CR6 0 4.986 -0.035 1.685 +SJM C8 C5 C CR16 0 4.257 0.656 2.618 +SJM C9 C6 C CR16 0 2.856 0.689 2.561 +SJM C10 C7 C CR16 0 2.177 0.024 1.591 +SJM C12 C8 C CR66 0 4.299 -0.767 0.642 +SJM C13 C9 C CR16 0 4.963 -1.521 -0.360 +SJM C3 C10 C CSP 0 8.764 0.146 2.255 +SJM C1 C11 C CH3 0 11.239 -0.663 1.704 +SJM C15 C12 C CR6 0 2.862 -2.204 -1.359 +SJM C16 C13 C CR6 0 2.168 -1.411 -0.419 +SJM C18 C14 C CR6 0 -0.270 -2.203 -0.350 +SJM C19 C15 C CR6 0 -1.598 -1.737 -0.561 +SJM C2 C16 C CSP 0 9.878 -0.212 2.015 +SJM C20 C17 C CR16 0 -2.580 -2.737 -0.548 +SJM C21 C18 C CR16 0 -2.251 -4.059 -0.355 +SJM C22 C19 C CR16 0 -0.947 -4.374 -0.138 +SJM C24 C20 C CR6 0 -2.021 -0.315 -0.777 +SJM C25 C21 C CR16 0 -1.203 0.655 -1.342 +SJM C26 C22 C CR16 0 -1.745 1.914 -1.510 +SJM C28 C23 C CR6 0 -3.757 1.232 -0.678 +SJM C31 C24 C CH1 0 -5.731 2.763 -0.407 +SJM C33 C25 C CH2 0 -6.460 2.896 -1.748 +SJM C34 C26 C CH2 0 -7.751 2.060 -1.825 +SJM C35 C27 C CH2 0 -8.612 2.200 -0.578 +SJM C37 C28 C CH2 0 -6.705 2.988 0.777 +SJM C38 C29 C CH3 0 2.258 -2.976 -2.522 +SJM N23 N1 N N20 0 0.037 -3.461 -0.102 +SJM N27 N2 N N20 0 -2.998 2.224 -1.194 +SJM N29 N3 N N20 0 -3.302 -0.028 -0.487 +SJM N30 N4 N NH1 0 -5.032 1.475 -0.338 +SJM N36 N5 N N31 0 -8.124 3.195 0.393 +SJM N6 N6 N NH1 0 6.412 -0.070 1.774 +SJM O17 O1 O O 0 0.773 -1.299 -0.261 +SJM O5 O2 O O 0 7.187 1.422 3.368 +SJM H1 H1 H H 0 4.753 -2.690 -1.965 +SJM H2 H2 H H 0 4.698 1.126 3.306 +SJM H3 H3 H H 0 2.379 1.181 3.212 +SJM H4 H4 H H 0 1.238 0.069 1.579 +SJM H5 H5 H H 0 5.899 -1.567 -0.367 +SJM H6 H6 H H 0 11.202 -1.461 1.152 +SJM H7 H7 H H 0 11.715 -0.865 2.525 +SJM H8 H8 H H 0 11.714 0.034 1.223 +SJM H9 H9 H H 0 -3.481 -2.499 -0.718 +SJM H10 H10 H H 0 -2.914 -4.727 -0.364 +SJM H11 H11 H H 0 -0.719 -5.276 0.005 +SJM H12 H12 H H 0 -0.318 0.477 -1.576 +SJM H13 H13 H H 0 -1.195 2.591 -1.873 +SJM H32 H32 H H 0 -5.060 3.488 -0.369 +SJM H14 H14 H H 0 -6.680 3.844 -1.899 +SJM H15 H15 H H 0 -5.851 2.614 -2.470 +SJM H16 H16 H H 0 -8.275 2.344 -2.611 +SJM H17 H17 H H 0 -7.515 1.109 -1.947 +SJM H18 H18 H H 0 -9.516 2.453 -0.851 +SJM H19 H19 H H 0 -8.671 1.331 -0.136 +SJM H20 H20 H H 0 -6.654 2.218 1.382 +SJM H21 H21 H H 0 -6.404 3.774 1.279 +SJM H22 H22 H H 0 1.297 -3.037 -2.422 +SJM H23 H23 H H 0 2.635 -3.872 -2.551 +SJM H24 H24 H H 0 2.462 -2.515 -3.354 +SJM H25 H25 H H 0 -5.498 0.806 -0.076 +SJM H26 H26 H H 0 -8.643 3.160 1.116 +SJM H28 H28 H H 0 6.812 -0.643 1.269 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SJM C4 C(NC[6a]H)(CC)(O) +SJM C14 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|O<2>,2|C<3>} +SJM C11 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,1|N<3>,2|C<3>,2|H<1>} +SJM C7 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NCH){2|H<1>,3|C<3>} +SJM C8 C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +SJM C9 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|N<3>,2|C<3>} +SJM C10 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +SJM C12 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]N){1|O<2>,2|C<3>,3|H<1>} +SJM C13 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|N<3>,3|C<3>} +SJM C3 C(CNO)(CC) +SJM C1 C(CC)(H)3 +SJM C15 C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(CH3){1|H<1>,2|C<3>} +SJM C16 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(OC[6a]){2|H<1>,3|C<3>} +SJM C18 C[6a](C[6a]C[6a]2)(N[6a]C[6a])(OC[6a]){1|N<2>,2|C<3>,2|H<1>} +SJM C19 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){2|H<1>,3|C<3>} +SJM C2 C(CH3)(CC) +SJM C20 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>,2|N<2>} +SJM C21 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){2|C<3>} +SJM C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|O<2>} +SJM C24 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|C<3>,1|N<3>,1|O<2>,2|H<1>,2|N<2>} +SJM C25 C[6a](C[6a]C[6a]N[6a])(C[6a]N[6a]H)(H){3|C<3>} +SJM C26 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|N<2>,1|N<3>} +SJM C28 C[6a](N[6a]C[6a])2(NC[6]H){1|H<1>,2|C<3>} +SJM C31 C[6](C[6]C[6]HH)(C[6]N[6]HH)(NC[6a]H)(H){1|C<4>,3|H<1>} +SJM C33 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|N<3>,4|H<1>} +SJM C34 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,1|N<3>,2|H<1>} +SJM C35 C[6](C[6]C[6]HH)(N[6]C[6]H)(H)2{1|C<4>,4|H<1>} +SJM C37 C[6](C[6]C[6]HN)(N[6]C[6]H)(H)2{1|C<4>,4|H<1>} +SJM C38 C(C[6a]C[6a]2)(H)3 +SJM N23 N[6a](C[6a]C[6a]H)(C[6a]C[6a]O){1|H<1>,2|C<3>} +SJM N27 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){1|C<3>,1|H<1>} +SJM N29 N[6a](C[6a]C[6a]2)(C[6a]N[6a]N){1|H<1>,3|C<3>} +SJM N30 N(C[6a]N[6a]2)(C[6]C[6]2H)(H) +SJM N36 N[6](C[6]C[6]HH)2(H){1|C<4>,1|N<3>,3|H<1>} +SJM N6 N(C[6a]C[6a,6a]C[6a])(CCO)(H) +SJM O17 O(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a]) +SJM O5 O(CCN) +SJM H1 H(C[6a]C[6a]2) +SJM H2 H(C[6a]C[6a]2) +SJM H3 H(C[6a]C[6a]2) +SJM H4 H(C[6a]C[6a,6a]C[6a]) +SJM H5 H(C[6a]C[6a,6a]C[6a]) +SJM H6 H(CCHH) +SJM H7 H(CCHH) +SJM H8 H(CCHH) +SJM H9 H(C[6a]C[6a]2) +SJM H10 H(C[6a]C[6a]2) +SJM H11 H(C[6a]C[6a]N[6a]) +SJM H12 H(C[6a]C[6a]2) +SJM H13 H(C[6a]C[6a]N[6a]) +SJM H32 H(C[6]C[6]2N) +SJM H14 H(C[6]C[6]2H) +SJM H15 H(C[6]C[6]2H) +SJM H16 H(C[6]C[6]2H) +SJM H17 H(C[6]C[6]2H) +SJM H18 H(C[6]C[6]N[6]H) +SJM H19 H(C[6]C[6]N[6]H) +SJM H20 H(C[6]C[6]N[6]H) +SJM H21 H(C[6]C[6]N[6]H) +SJM H22 H(CC[6a]HH) +SJM H23 H(CC[6a]HH) +SJM H24 H(CC[6a]HH) +SJM H25 H(NC[6a]C[6]) +SJM H26 H(N[6]C[6]2) +SJM H28 H(NC[6a]C) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd SJM C35 N36 SINGLE n 1.467 0.0100 1.467 0.0100 -SJM C34 C35 SINGLE n 1.515 0.0100 1.515 0.0100 -SJM C37 N36 SINGLE n 1.467 0.0111 1.467 0.0111 -SJM C31 C37 SINGLE n 1.535 0.0119 1.535 0.0119 -SJM C15 C38 SINGLE n 1.507 0.0128 1.507 0.0128 -SJM C33 C34 SINGLE n 1.526 0.0100 1.526 0.0100 -SJM C31 C33 SINGLE n 1.523 0.0100 1.523 0.0100 -SJM C31 N30 SINGLE n 1.457 0.0100 1.457 0.0100 -SJM C28 N30 SINGLE n 1.350 0.0189 1.350 0.0189 -SJM C14 C15 DOUBLE y 1.412 0.0118 1.412 0.0118 -SJM C14 C13 SINGLE y 1.363 0.0100 1.363 0.0100 -SJM C28 N27 DOUBLE y 1.348 0.0100 1.348 0.0100 -SJM C26 N27 SINGLE y 1.331 0.0100 1.331 0.0100 -SJM C15 C16 SINGLE y 1.397 0.0125 1.397 0.0125 -SJM C28 N29 SINGLE y 1.354 0.0100 1.354 0.0100 -SJM C4 O5 DOUBLE n 1.227 0.0100 1.227 0.0100 -SJM C25 C26 DOUBLE y 1.381 0.0100 1.381 0.0100 -SJM C1 C2 SINGLE n 1.470 0.0128 1.470 0.0128 +SJM C34 C35 SINGLE n 1.512 0.0137 1.512 0.0137 +SJM C37 N36 SINGLE n 1.466 0.0163 1.466 0.0163 +SJM C31 C37 SINGLE n 1.534 0.0128 1.534 0.0128 +SJM C15 C38 SINGLE n 1.508 0.0200 1.508 0.0200 +SJM C33 C34 SINGLE n 1.525 0.0152 1.525 0.0152 +SJM C31 C33 SINGLE n 1.525 0.0100 1.525 0.0100 +SJM C31 N30 SINGLE n 1.458 0.0105 1.458 0.0105 +SJM C28 N30 SINGLE n 1.334 0.0100 1.334 0.0100 +SJM C14 C15 DOUBLE y 1.416 0.0100 1.416 0.0100 +SJM C14 C13 SINGLE y 1.363 0.0117 1.363 0.0117 +SJM C28 N27 DOUBLE y 1.346 0.0155 1.346 0.0155 +SJM C26 N27 SINGLE y 1.330 0.0100 1.330 0.0100 +SJM C15 C16 SINGLE y 1.395 0.0157 1.395 0.0157 +SJM C28 N29 SINGLE y 1.352 0.0100 1.352 0.0100 +SJM C4 O5 DOUBLE n 1.225 0.0200 1.225 0.0200 +SJM C25 C26 DOUBLE y 1.381 0.0102 1.381 0.0102 +SJM C1 C2 SINGLE n 1.467 0.0200 1.467 0.0200 SJM C24 N29 DOUBLE y 1.341 0.0100 1.341 0.0100 -SJM C12 C13 DOUBLE y 1.417 0.0100 1.417 0.0100 -SJM C3 C2 TRIPLE n 1.194 0.0100 1.194 0.0100 -SJM C24 C25 SINGLE y 1.386 0.0100 1.386 0.0100 -SJM C4 C3 SINGLE n 1.426 0.0200 1.426 0.0200 -SJM C19 C24 SINGLE n 1.489 0.0100 1.489 0.0100 -SJM C4 N6 SINGLE n 1.362 0.0171 1.362 0.0171 -SJM C16 O17 SINGLE n 1.401 0.0100 1.401 0.0100 -SJM C11 C16 DOUBLE y 1.421 0.0100 1.421 0.0100 -SJM C19 C20 DOUBLE y 1.392 0.0100 1.392 0.0100 -SJM C18 C19 SINGLE y 1.407 0.0131 1.407 0.0131 -SJM C20 C21 SINGLE y 1.379 0.0100 1.379 0.0100 -SJM C18 O17 SINGLE n 1.362 0.0100 1.362 0.0100 -SJM C18 N23 DOUBLE y 1.325 0.0125 1.325 0.0125 -SJM C11 C12 SINGLE y 1.423 0.0100 1.423 0.0100 -SJM C7 C12 SINGLE y 1.425 0.0115 1.425 0.0115 -SJM C21 C22 DOUBLE y 1.374 0.0152 1.374 0.0152 -SJM C11 C10 SINGLE y 1.415 0.0122 1.415 0.0122 +SJM C12 C13 DOUBLE y 1.414 0.0107 1.414 0.0107 +SJM C3 C2 TRIPLE n 1.194 0.0107 1.194 0.0107 +SJM C24 C25 SINGLE y 1.385 0.0115 1.385 0.0115 +SJM C4 C3 SINGLE n 1.458 0.0100 1.458 0.0100 +SJM C19 C24 SINGLE n 1.487 0.0100 1.487 0.0100 +SJM C4 N6 SINGLE n 1.360 0.0172 1.360 0.0172 +SJM C16 O17 SINGLE n 1.392 0.0157 1.392 0.0157 +SJM C11 C16 DOUBLE y 1.415 0.0100 1.415 0.0100 +SJM C19 C20 DOUBLE y 1.396 0.0100 1.396 0.0100 +SJM C18 C19 SINGLE y 1.408 0.0126 1.408 0.0126 +SJM C20 C21 SINGLE y 1.380 0.0163 1.380 0.0163 +SJM C18 O17 SINGLE n 1.377 0.0120 1.377 0.0120 +SJM C18 N23 DOUBLE y 1.316 0.0105 1.316 0.0105 +SJM C11 C12 SINGLE y 1.422 0.0100 1.422 0.0100 +SJM C7 C12 SINGLE y 1.425 0.0145 1.425 0.0145 +SJM C21 C22 DOUBLE y 1.373 0.0197 1.373 0.0197 +SJM C11 C10 SINGLE y 1.416 0.0110 1.416 0.0110 SJM C22 N23 SINGLE y 1.345 0.0100 1.345 0.0100 -SJM C7 N6 SINGLE n 1.414 0.0105 1.414 0.0105 -SJM C7 C8 DOUBLE y 1.367 0.0100 1.367 0.0100 -SJM C9 C10 DOUBLE y 1.361 0.0115 1.361 0.0115 -SJM C8 C9 SINGLE y 1.403 0.0100 1.403 0.0100 -SJM C14 H1 SINGLE n 1.082 0.0130 0.941 0.0105 -SJM C8 H2 SINGLE n 1.082 0.0130 0.946 0.0200 -SJM C9 H3 SINGLE n 1.082 0.0130 0.947 0.0200 -SJM C10 H4 SINGLE n 1.082 0.0130 0.941 0.0145 -SJM C13 H5 SINGLE n 1.082 0.0130 0.943 0.0175 -SJM C1 H6 SINGLE n 1.089 0.0100 0.971 0.0200 -SJM C1 H7 SINGLE n 1.089 0.0100 0.971 0.0200 -SJM C1 H8 SINGLE n 1.089 0.0100 0.971 0.0200 -SJM C20 H9 SINGLE n 1.082 0.0130 0.949 0.0145 -SJM C21 H10 SINGLE n 1.082 0.0130 0.942 0.0155 -SJM C22 H11 SINGLE n 1.082 0.0130 0.940 0.0133 -SJM C25 H12 SINGLE n 1.082 0.0130 0.935 0.0100 -SJM C26 H13 SINGLE n 1.082 0.0130 0.950 0.0100 -SJM C31 H32 SINGLE n 1.089 0.0100 0.990 0.0147 -SJM C33 H14 SINGLE n 1.089 0.0100 0.987 0.0100 -SJM C33 H15 SINGLE n 1.089 0.0100 0.987 0.0100 -SJM C34 H16 SINGLE n 1.089 0.0100 0.983 0.0132 -SJM C34 H17 SINGLE n 1.089 0.0100 0.983 0.0132 -SJM C35 H18 SINGLE n 1.089 0.0100 0.979 0.0126 -SJM C35 H19 SINGLE n 1.089 0.0100 0.979 0.0126 -SJM C37 H20 SINGLE n 1.089 0.0100 0.980 0.0172 -SJM C37 H21 SINGLE n 1.089 0.0100 0.980 0.0172 -SJM C38 H22 SINGLE n 1.089 0.0100 0.971 0.0135 -SJM C38 H23 SINGLE n 1.089 0.0100 0.971 0.0135 -SJM C38 H24 SINGLE n 1.089 0.0100 0.971 0.0135 -SJM N30 H25 SINGLE n 1.016 0.0100 0.873 0.0200 -SJM N36 H26 SINGLE n 1.036 0.0160 0.887 0.0200 -SJM N6 H28 SINGLE n 1.016 0.0100 0.873 0.0200 +SJM C7 N6 SINGLE n 1.408 0.0136 1.408 0.0136 +SJM C7 C8 DOUBLE y 1.367 0.0105 1.367 0.0105 +SJM C9 C10 DOUBLE y 1.369 0.0200 1.369 0.0200 +SJM C8 C9 SINGLE y 1.405 0.0117 1.405 0.0117 +SJM C14 H1 SINGLE n 1.085 0.0150 0.945 0.0100 +SJM C8 H2 SINGLE n 1.085 0.0150 0.948 0.0200 +SJM C9 H3 SINGLE n 1.085 0.0150 0.945 0.0200 +SJM C10 H4 SINGLE n 1.085 0.0150 0.941 0.0145 +SJM C13 H5 SINGLE n 1.085 0.0150 0.943 0.0187 +SJM C1 H6 SINGLE n 1.092 0.0100 0.971 0.0200 +SJM C1 H7 SINGLE n 1.092 0.0100 0.971 0.0200 +SJM C1 H8 SINGLE n 1.092 0.0100 0.971 0.0200 +SJM C20 H9 SINGLE n 1.085 0.0150 0.948 0.0148 +SJM C21 H10 SINGLE n 1.085 0.0150 0.941 0.0160 +SJM C22 H11 SINGLE n 1.085 0.0150 0.942 0.0125 +SJM C25 H12 SINGLE n 1.085 0.0150 0.934 0.0100 +SJM C26 H13 SINGLE n 1.085 0.0150 0.945 0.0100 +SJM C31 H32 SINGLE n 1.092 0.0100 0.990 0.0143 +SJM C33 H14 SINGLE n 1.092 0.0100 0.985 0.0100 +SJM C33 H15 SINGLE n 1.092 0.0100 0.985 0.0100 +SJM C34 H16 SINGLE n 1.092 0.0100 0.987 0.0100 +SJM C34 H17 SINGLE n 1.092 0.0100 0.987 0.0100 +SJM C35 H18 SINGLE n 1.092 0.0100 0.977 0.0114 +SJM C35 H19 SINGLE n 1.092 0.0100 0.977 0.0114 +SJM C37 H20 SINGLE n 1.092 0.0100 0.980 0.0104 +SJM C37 H21 SINGLE n 1.092 0.0100 0.980 0.0104 +SJM C38 H22 SINGLE n 1.092 0.0100 0.972 0.0144 +SJM C38 H23 SINGLE n 1.092 0.0100 0.972 0.0144 +SJM C38 H24 SINGLE n 1.092 0.0100 0.972 0.0144 +SJM N30 H25 SINGLE n 1.013 0.0120 0.854 0.0171 +SJM N36 H26 SINGLE n 1.018 0.0520 0.890 0.0200 +SJM N6 H28 SINGLE n 1.013 0.0120 0.872 0.0200 loop_ _chem_comp_angle.comp_id @@ -172,123 +243,123 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SJM O5 C4 C3 119.402 1.50 -SJM O5 C4 N6 124.678 1.50 -SJM C3 C4 N6 115.920 3.00 -SJM C15 C14 C13 121.084 1.50 -SJM C15 C14 H1 119.346 1.50 -SJM C13 C14 H1 119.570 1.50 -SJM C16 C11 C12 118.761 1.50 -SJM C16 C11 C10 121.400 1.50 -SJM C12 C11 C10 119.840 1.66 -SJM C12 C7 N6 119.315 1.50 -SJM C12 C7 C8 120.484 1.50 -SJM N6 C7 C8 120.201 1.50 -SJM C7 C8 C9 120.233 1.50 -SJM C7 C8 H2 119.943 1.50 -SJM C9 C8 H2 119.824 1.50 -SJM C10 C9 C8 120.358 1.50 -SJM C10 C9 H3 119.956 1.50 -SJM C8 C9 H3 119.687 1.50 -SJM C11 C10 C9 120.098 1.50 -SJM C11 C10 H4 120.000 1.50 -SJM C9 C10 H4 119.901 1.50 -SJM C13 C12 C11 118.929 1.50 -SJM C13 C12 C7 122.083 1.55 -SJM C11 C12 C7 118.988 1.50 -SJM C14 C13 C12 120.733 1.50 -SJM C14 C13 H5 119.635 1.50 -SJM C12 C13 H5 119.632 1.50 -SJM C2 C3 C4 174.770 2.63 -SJM C2 C1 H6 109.248 1.73 -SJM C2 C1 H7 109.248 1.73 -SJM C2 C1 H8 109.248 1.73 -SJM H6 C1 H7 109.163 2.69 -SJM H6 C1 H8 109.163 2.69 -SJM H7 C1 H8 109.163 2.69 -SJM C38 C15 C14 120.460 1.50 -SJM C38 C15 C16 120.175 2.19 -SJM C14 C15 C16 119.365 1.50 -SJM C15 C16 O17 120.296 1.78 -SJM C15 C16 C11 121.129 1.50 -SJM O17 C16 C11 118.575 1.66 -SJM C19 C18 O17 118.944 1.50 -SJM C19 C18 N23 122.726 1.50 -SJM O17 C18 N23 118.330 2.69 -SJM C24 C19 C20 118.939 1.50 -SJM C24 C19 C18 121.549 1.50 -SJM C20 C19 C18 119.513 1.50 -SJM C1 C2 C3 180.000 3.00 -SJM C19 C20 C21 120.201 1.50 -SJM C19 C20 H9 119.542 1.50 -SJM C21 C20 H9 120.257 1.50 -SJM C20 C21 C22 118.172 1.50 -SJM C20 C21 H10 120.849 1.50 -SJM C22 C21 H10 120.979 1.50 -SJM C21 C22 N23 122.984 1.50 -SJM C21 C22 H11 118.830 1.50 -SJM N23 C22 H11 118.185 1.60 -SJM N29 C24 C25 121.227 1.50 -SJM N29 C24 C19 116.271 1.50 -SJM C25 C24 C19 122.503 1.50 -SJM C26 C25 C24 117.145 1.50 -SJM C26 C25 H12 121.472 1.50 -SJM C24 C25 H12 121.383 1.50 -SJM N27 C26 C25 123.700 1.50 -SJM N27 C26 H13 118.119 1.50 -SJM C25 C26 H13 118.181 1.50 -SJM N30 C28 N27 117.944 1.62 -SJM N30 C28 N29 117.944 1.62 -SJM N27 C28 N29 124.112 1.50 -SJM C37 C31 C33 109.934 1.50 -SJM C37 C31 N30 110.829 2.03 -SJM C37 C31 H32 107.779 1.50 -SJM C33 C31 N30 111.209 2.04 -SJM C33 C31 H32 107.655 1.50 -SJM N30 C31 H32 108.206 1.50 -SJM C34 C33 C31 110.796 1.50 -SJM C34 C33 H14 109.588 1.50 -SJM C34 C33 H15 109.588 1.50 -SJM C31 C33 H14 109.341 1.50 -SJM C31 C33 H15 109.341 1.50 -SJM H14 C33 H15 108.076 1.50 -SJM C35 C34 C33 110.340 1.50 -SJM C35 C34 H16 108.932 1.50 -SJM C35 C34 H17 108.932 1.50 -SJM C33 C34 H16 109.460 1.50 -SJM C33 C34 H17 109.460 1.50 -SJM H16 C34 H17 108.022 1.50 -SJM N36 C35 C34 111.538 1.95 -SJM N36 C35 H18 109.046 1.50 -SJM N36 C35 H19 109.046 1.50 -SJM C34 C35 H18 109.268 1.50 -SJM C34 C35 H19 109.268 1.50 -SJM H18 C35 H19 108.210 1.50 -SJM N36 C37 C31 110.258 1.51 -SJM N36 C37 H20 109.326 1.50 -SJM N36 C37 H21 109.326 1.50 -SJM C31 C37 H20 109.534 1.50 -SJM C31 C37 H21 109.534 1.50 -SJM H20 C37 H21 108.200 1.50 -SJM C15 C38 H22 109.580 1.50 -SJM C15 C38 H23 109.580 1.50 -SJM C15 C38 H24 109.580 1.50 -SJM H22 C38 H23 109.348 1.50 -SJM H22 C38 H24 109.348 1.50 -SJM H23 C38 H24 109.348 1.50 -SJM C18 N23 C22 116.403 1.50 -SJM C28 N27 C26 116.612 1.50 -SJM C28 N29 C24 117.205 1.50 -SJM C31 N30 C28 123.282 2.33 -SJM C31 N30 H25 118.872 1.57 -SJM C28 N30 H25 117.846 2.15 -SJM C35 N36 C37 110.415 1.50 -SJM C35 N36 H26 108.409 1.90 -SJM C37 N36 H26 109.383 3.00 -SJM C4 N6 C7 126.353 2.22 -SJM C4 N6 H28 116.351 2.36 -SJM C7 N6 H28 117.296 1.59 -SJM C16 O17 C18 118.118 3.00 +SJM O5 C4 C3 119.519 1.50 +SJM O5 C4 N6 123.929 1.50 +SJM C3 C4 N6 116.552 3.00 +SJM C15 C14 C13 121.169 1.50 +SJM C15 C14 H1 119.294 1.50 +SJM C13 C14 H1 119.529 1.50 +SJM C16 C11 C12 118.898 1.50 +SJM C16 C11 C10 121.385 1.94 +SJM C12 C11 C10 119.717 1.89 +SJM C12 C7 N6 119.158 1.50 +SJM C12 C7 C8 120.421 1.50 +SJM N6 C7 C8 120.421 3.00 +SJM C7 C8 C9 120.228 1.50 +SJM C7 C8 H2 119.866 1.50 +SJM C9 C8 H2 119.906 1.50 +SJM C10 C9 C8 120.577 1.50 +SJM C10 C9 H3 119.902 1.50 +SJM C8 C9 H3 119.520 1.50 +SJM C11 C10 C9 120.134 1.50 +SJM C11 C10 H4 119.992 1.50 +SJM C9 C10 H4 119.874 1.50 +SJM C13 C12 C11 118.681 1.50 +SJM C13 C12 C7 122.397 2.12 +SJM C11 C12 C7 118.922 1.57 +SJM C14 C13 C12 120.794 1.50 +SJM C14 C13 H5 119.611 1.50 +SJM C12 C13 H5 119.595 1.50 +SJM C2 C3 C4 180.000 3.00 +SJM C2 C1 H6 109.610 3.00 +SJM C2 C1 H7 109.610 3.00 +SJM C2 C1 H8 109.610 3.00 +SJM H6 C1 H7 108.952 3.00 +SJM H6 C1 H8 108.952 3.00 +SJM H7 C1 H8 108.952 3.00 +SJM C38 C15 C14 120.533 2.01 +SJM C38 C15 C16 120.325 3.00 +SJM C14 C15 C16 119.142 1.50 +SJM C15 C16 O17 119.684 3.00 +SJM C15 C16 C11 121.323 1.80 +SJM O17 C16 C11 118.992 3.00 +SJM C19 C18 O17 118.318 1.50 +SJM C19 C18 N23 123.334 1.50 +SJM O17 C18 N23 118.348 3.00 +SJM C24 C19 C20 119.174 1.50 +SJM C24 C19 C18 124.723 1.68 +SJM C20 C19 C18 116.102 1.50 +SJM C1 C2 C3 180.000 3.00 +SJM C19 C20 C21 120.858 1.50 +SJM C19 C20 H9 118.710 1.50 +SJM C21 C20 H9 120.433 1.50 +SJM C20 C21 C22 118.736 1.50 +SJM C20 C21 H10 120.624 1.50 +SJM C22 C21 H10 120.641 1.50 +SJM C21 C22 N23 123.793 1.50 +SJM C21 C22 H11 118.411 1.50 +SJM N23 C22 H11 117.796 1.55 +SJM N29 C24 C25 121.459 1.50 +SJM N29 C24 C19 116.098 1.75 +SJM C25 C24 C19 122.443 1.50 +SJM C26 C25 C24 116.944 1.50 +SJM C26 C25 H12 121.562 1.50 +SJM C24 C25 H12 121.494 1.50 +SJM N27 C26 C25 123.595 1.50 +SJM N27 C26 H13 118.251 1.50 +SJM C25 C26 H13 118.154 1.50 +SJM N30 C28 N27 117.951 1.50 +SJM N30 C28 N29 117.951 1.50 +SJM N27 C28 N29 124.097 2.05 +SJM C37 C31 C33 109.591 1.50 +SJM C37 C31 N30 110.887 3.00 +SJM C37 C31 H32 108.243 1.74 +SJM C33 C31 N30 110.857 3.00 +SJM C33 C31 H32 107.760 1.78 +SJM N30 C31 H32 108.403 1.50 +SJM C34 C33 C31 110.633 1.80 +SJM C34 C33 H14 109.683 1.50 +SJM C34 C33 H15 109.683 1.50 +SJM C31 C33 H14 109.360 1.50 +SJM C31 C33 H15 109.360 1.50 +SJM H14 C33 H15 108.064 1.50 +SJM C35 C34 C33 110.289 1.78 +SJM C35 C34 H16 109.125 1.61 +SJM C35 C34 H17 109.125 1.61 +SJM C33 C34 H16 109.322 1.50 +SJM C33 C34 H17 109.322 1.50 +SJM H16 C34 H17 107.996 1.76 +SJM N36 C35 C34 111.476 3.00 +SJM N36 C35 H18 109.208 1.50 +SJM N36 C35 H19 109.208 1.50 +SJM C34 C35 H18 109.558 1.66 +SJM C34 C35 H19 109.558 1.66 +SJM H18 C35 H19 108.333 1.56 +SJM N36 C37 C31 110.300 2.93 +SJM N36 C37 H20 109.249 1.50 +SJM N36 C37 H21 109.249 1.50 +SJM C31 C37 H20 109.302 1.50 +SJM C31 C37 H21 109.302 1.50 +SJM H20 C37 H21 108.223 1.50 +SJM C15 C38 H22 109.467 1.50 +SJM C15 C38 H23 109.467 1.50 +SJM C15 C38 H24 109.467 1.50 +SJM H22 C38 H23 109.334 1.91 +SJM H22 C38 H24 109.334 1.91 +SJM H23 C38 H24 109.334 1.91 +SJM C18 N23 C22 117.178 1.50 +SJM C28 N27 C26 116.540 1.50 +SJM C28 N29 C24 117.365 1.50 +SJM C31 N30 C28 124.029 1.50 +SJM C31 N30 H25 117.847 3.00 +SJM C28 N30 H25 118.124 2.08 +SJM C35 N36 C37 110.704 1.50 +SJM C35 N36 H26 108.616 3.00 +SJM C37 N36 H26 110.291 3.00 +SJM C4 N6 C7 127.932 3.00 +SJM C4 N6 H28 114.083 3.00 +SJM C7 N6 H28 117.985 3.00 +SJM C16 O17 C18 118.176 3.00 loop_ _chem_comp_tor.comp_id @@ -300,46 +371,43 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -SJM sp2_sp2_11 O5 C4 N6 C7 0.000 5.0 2 -SJM other_tor_2 C2 C3 C4 O5 90.000 10.0 1 -SJM sp3_sp3_49 C3 C2 C1 H6 180.000 10.0 3 -SJM const_28 C38 C15 C16 O17 0.000 10.0 2 -SJM sp2_sp3_1 C14 C15 C38 H22 150.000 10.0 6 -SJM sp2_sp2_13 C15 C16 O17 C18 180.000 5.0 2 -SJM const_40 O17 C18 C19 C24 0.000 10.0 2 -SJM const_76 O17 C18 N23 C22 180.000 10.0 2 -SJM sp2_sp2_15 C19 C18 O17 C16 180.000 5.0 2 -SJM const_43 C24 C19 C20 C21 180.000 10.0 2 -SJM sp2_sp2_6 C20 C19 C24 N29 0.000 5.0 2 -SJM const_45 C19 C20 C21 C22 0.000 10.0 2 -SJM const_49 C20 C21 C22 N23 0.000 10.0 2 -SJM const_53 C21 C22 N23 C18 0.000 10.0 2 -SJM const_71 N29 C24 C25 C26 0.000 10.0 2 -SJM const_55 C25 C24 N29 C28 0.000 10.0 2 -SJM const_22 C13 C14 C15 C38 180.000 10.0 2 -SJM const_67 C12 C13 C14 C15 0.000 10.0 2 -SJM const_63 C24 C25 C26 N27 0.000 10.0 2 -SJM const_61 C25 C26 N27 C28 0.000 10.0 2 -SJM const_60 N30 C28 N27 C26 180.000 10.0 2 -SJM const_58 N30 C28 N29 C24 180.000 10.0 2 -SJM sp2_sp2_1 N27 C28 N30 C31 180.000 5.0 2 -SJM sp3_sp3_43 N30 C31 C33 C34 60.000 10.0 3 -SJM sp3_sp3_4 N30 C31 C37 N36 -60.000 10.0 3 -SJM sp2_sp3_7 C28 N30 C31 C37 0.000 10.0 6 -SJM sp3_sp3_31 C31 C33 C34 C35 60.000 10.0 3 -SJM sp3_sp3_22 C33 C34 C35 N36 -60.000 10.0 3 -SJM sp3_sp3_16 C34 C35 N36 C37 60.000 10.0 3 -SJM sp3_sp3_10 C31 C37 N36 C35 -60.000 10.0 3 -SJM const_30 C12 C11 C16 O17 180.000 10.0 2 -SJM const_78 C9 C10 C11 C16 180.000 10.0 2 -SJM const_sp2_sp2_1 C16 C11 C12 C13 0.000 5.0 2 -SJM sp2_sp2_17 C12 C7 N6 C4 180.000 5.0 2 -SJM const_11 N6 C7 C8 C9 180.000 10.0 2 -SJM const_sp2_sp2_8 C13 C12 C7 N6 0.000 5.0 2 -SJM const_13 C7 C8 C9 C10 0.000 10.0 2 -SJM const_17 C11 C10 C9 C8 0.000 10.0 2 -SJM const_33 C11 C12 C13 C14 0.000 10.0 2 -SJM other_tor_1 C1 C2 C3 C4 180.000 10.0 1 +SJM sp2_sp2_1 O5 C4 N6 C7 0.000 5.0 2 +SJM const_0 C38 C15 C16 O17 0.000 0.0 1 +SJM sp2_sp3_1 C14 C15 C38 H22 150.000 20.0 6 +SJM sp2_sp2_2 C15 C16 O17 C18 180.000 5.0 2 +SJM const_1 O17 C18 C19 C24 0.000 0.0 1 +SJM const_2 O17 C18 N23 C22 180.000 0.0 1 +SJM sp2_sp2_3 C19 C18 O17 C16 180.000 5.0 2 +SJM const_3 C24 C19 C20 C21 180.000 0.0 1 +SJM sp2_sp2_4 C20 C19 C24 N29 0.000 5.0 2 +SJM const_4 C19 C20 C21 C22 0.000 0.0 1 +SJM const_5 C20 C21 C22 N23 0.000 0.0 1 +SJM const_6 C21 C22 N23 C18 0.000 0.0 1 +SJM const_7 N29 C24 C25 C26 0.000 0.0 1 +SJM const_8 C25 C24 N29 C28 0.000 0.0 1 +SJM const_9 C13 C14 C15 C38 180.000 0.0 1 +SJM const_10 C12 C13 C14 C15 0.000 0.0 1 +SJM const_11 C24 C25 C26 N27 0.000 0.0 1 +SJM const_12 C25 C26 N27 C28 0.000 0.0 1 +SJM const_13 N30 C28 N27 C26 180.000 0.0 1 +SJM const_14 N30 C28 N29 C24 180.000 0.0 1 +SJM sp2_sp2_5 N27 C28 N30 C31 180.000 5.0 2 +SJM sp3_sp3_1 N30 C31 C33 C34 60.000 10.0 3 +SJM sp3_sp3_2 N30 C31 C37 N36 -60.000 10.0 3 +SJM sp2_sp3_2 C28 N30 C31 C37 0.000 20.0 6 +SJM sp3_sp3_3 C31 C33 C34 C35 60.000 10.0 3 +SJM sp3_sp3_4 C33 C34 C35 N36 -60.000 10.0 3 +SJM sp3_sp3_5 C34 C35 N36 C37 60.000 10.0 3 +SJM sp3_sp3_6 C31 C37 N36 C35 -60.000 10.0 3 +SJM const_15 C12 C11 C16 O17 180.000 0.0 1 +SJM const_16 C9 C10 C11 C16 180.000 0.0 1 +SJM const_17 C16 C11 C12 C13 0.000 0.0 1 +SJM sp2_sp2_6 C12 C7 N6 C4 180.000 5.0 2 +SJM const_18 N6 C7 C8 C9 180.000 0.0 1 +SJM const_19 C13 C12 C7 N6 0.000 0.0 1 +SJM const_20 C7 C8 C9 C10 0.000 0.0 1 +SJM const_21 C11 C10 C9 C8 0.000 0.0 1 +SJM const_22 C11 C12 C13 C14 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -365,15 +433,9 @@ SJM plan-1 C14 0.020 SJM plan-1 C15 0.020 SJM plan-1 C16 0.020 SJM plan-1 C38 0.020 -SJM plan-1 C7 0.020 -SJM plan-1 C8 0.020 -SJM plan-1 C9 0.020 -SJM plan-1 H1 0.020 -SJM plan-1 H2 0.020 -SJM plan-1 H3 0.020 -SJM plan-1 H4 0.020 -SJM plan-1 H5 0.020 -SJM plan-1 N6 0.020 +SJM plan-1 C7 0.020 +SJM plan-1 H1 0.020 +SJM plan-1 H5 0.020 SJM plan-1 O17 0.020 SJM plan-2 C18 0.020 SJM plan-2 C19 0.020 @@ -383,7 +445,7 @@ SJM plan-2 C22 0.020 SJM plan-2 C24 0.020 SJM plan-2 H10 0.020 SJM plan-2 H11 0.020 -SJM plan-2 H9 0.020 +SJM plan-2 H9 0.020 SJM plan-2 N23 0.020 SJM plan-2 O17 0.020 SJM plan-3 C19 0.020 @@ -396,18 +458,66 @@ SJM plan-3 H13 0.020 SJM plan-3 N27 0.020 SJM plan-3 N29 0.020 SJM plan-3 N30 0.020 -SJM plan-4 C3 0.020 -SJM plan-4 C4 0.020 -SJM plan-4 N6 0.020 -SJM plan-4 O5 0.020 -SJM plan-5 C28 0.020 -SJM plan-5 C31 0.020 -SJM plan-5 H25 0.020 -SJM plan-5 N30 0.020 -SJM plan-6 C4 0.020 -SJM plan-6 C7 0.020 -SJM plan-6 H28 0.020 -SJM plan-6 N6 0.020 +SJM plan-4 C10 0.020 +SJM plan-4 C11 0.020 +SJM plan-4 C12 0.020 +SJM plan-4 C13 0.020 +SJM plan-4 C16 0.020 +SJM plan-4 C7 0.020 +SJM plan-4 C8 0.020 +SJM plan-4 C9 0.020 +SJM plan-4 H2 0.020 +SJM plan-4 H3 0.020 +SJM plan-4 H4 0.020 +SJM plan-4 N6 0.020 +SJM plan-5 C3 0.020 +SJM plan-5 C4 0.020 +SJM plan-5 N6 0.020 +SJM plan-5 O5 0.020 +SJM plan-6 C28 0.020 +SJM plan-6 C31 0.020 +SJM plan-6 H25 0.020 +SJM plan-6 N30 0.020 +SJM plan-7 C4 0.020 +SJM plan-7 C7 0.020 +SJM plan-7 H28 0.020 +SJM plan-7 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SJM ring-1 C14 YES +SJM ring-1 C11 YES +SJM ring-1 C12 YES +SJM ring-1 C13 YES +SJM ring-1 C15 YES +SJM ring-1 C16 YES +SJM ring-2 C18 YES +SJM ring-2 C19 YES +SJM ring-2 C20 YES +SJM ring-2 C21 YES +SJM ring-2 C22 YES +SJM ring-2 N23 YES +SJM ring-3 C24 YES +SJM ring-3 C25 YES +SJM ring-3 C26 YES +SJM ring-3 C28 YES +SJM ring-3 N27 YES +SJM ring-3 N29 YES +SJM ring-4 C31 NO +SJM ring-4 C33 NO +SJM ring-4 C34 NO +SJM ring-4 C35 NO +SJM ring-4 C37 NO +SJM ring-4 N36 NO +SJM ring-5 C11 YES +SJM ring-5 C7 YES +SJM ring-5 C8 YES +SJM ring-5 C9 YES +SJM ring-5 C10 YES +SJM ring-5 C12 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -415,19 +525,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -SJM InChI InChI 1.03 InChI=1S/C29H28N6O2/c1-3-7-26(36)34-24-11-4-9-22-21(24)13-12-19(2)27(22)37-28-23(10-6-16-31-28)25-14-17-32-29(35-25)33-20-8-5-15-30-18-20/h4,6,9-14,16-17,20,30H,5,8,15,18H2,1-2H3,(H,34,36)(H,32,33,35)/t20-/m0/s1 -SJM InChIKey InChI 1.03 NYJNJBQWBJXYJJ-FQEVSTJZSA-N -SJM SMILES_CANONICAL CACTVS 3.385 CC#CC(=O)Nc1cccc2c(Oc3ncccc3c4ccnc(N[C@H]5CCCNC5)n4)c(C)ccc12 -SJM SMILES CACTVS 3.385 CC#CC(=O)Nc1cccc2c(Oc3ncccc3c4ccnc(N[CH]5CCCNC5)n4)c(C)ccc12 -SJM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC#CC(=O)Nc1cccc2c1ccc(c2Oc3c(cccn3)c4ccnc(n4)N[C@H]5CCCNC5)C -SJM SMILES "OpenEye OEToolkits" 2.0.7 CC#CC(=O)Nc1cccc2c1ccc(c2Oc3c(cccn3)c4ccnc(n4)NC5CCCNC5)C +SJM InChI InChI 1.03 "InChI=1S/C29H28N6O2/c1-3-7-26(36)34-24-11-4-9-22-21(24)13-12-19(2)27(22)37-28-23(10-6-16-31-28)25-14-17-32-29(35-25)33-20-8-5-15-30-18-20/h4,6,9-14,16-17,20,30H,5,8,15,18H2,1-2H3,(H,34,36)(H,32,33,35)/t20-/m0/s1" +SJM InChIKey InChI 1.03 NYJNJBQWBJXYJJ-FQEVSTJZSA-N +SJM SMILES_CANONICAL CACTVS 3.385 "CC#CC(=O)Nc1cccc2c(Oc3ncccc3c4ccnc(N[C@H]5CCCNC5)n4)c(C)ccc12" +SJM SMILES CACTVS 3.385 "CC#CC(=O)Nc1cccc2c(Oc3ncccc3c4ccnc(N[CH]5CCCNC5)n4)c(C)ccc12" +SJM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC#CC(=O)Nc1cccc2c1ccc(c2Oc3c(cccn3)c4ccnc(n4)N[C@H]5CCCNC5)C" +SJM SMILES "OpenEye OEToolkits" 2.0.7 "CC#CC(=O)Nc1cccc2c1ccc(c2Oc3c(cccn3)c4ccnc(n4)NC5CCCNC5)C" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -SJM acedrg 243 "dictionary generator" -SJM acedrg_database 11 "data source" -SJM rdkit 2017.03.2 "Chemoinformatics tool" -SJM refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SJM acedrg 326 "dictionary generator" +SJM acedrg_database 12 "data source" +SJM rdkit 2023.03.3 "Chemoinformatics tool" +SJM servalcat 0.4.120 'optimization tool' diff --git a/s/SJY.cif b/s/SJY.cif index 23a6d949f..c517acf33 100644 --- a/s/SJY.cif +++ b/s/SJY.cif @@ -13,89 +13,127 @@ data_comp_SJY loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SJY C10 C CR5 0 1.225 4.168 -8.542 -SJY C13 C CR15 0 -0.135 2.538 -7.309 -SJY C15 C CR5 0 1.565 7.317 -12.467 -SJY C17 C C 0 -0.946 7.274 -12.504 -SJY C20 C CR56 0 2.292 8.399 -13.070 -SJY C21 C CR16 0 2.160 9.148 -14.247 -SJY C01 C CH3 0 2.961 10.979 -15.777 -SJY C02 C CR6 0 3.078 10.156 -14.518 -SJY C03 C CR16 0 4.123 10.403 -13.604 -SJY C04 C CR16 0 4.277 9.671 -12.423 -SJY C05 C CR56 0 3.340 8.681 -12.198 -SJY O06 O O2 0 3.306 7.844 -11.102 -SJY C07 C CR5 0 2.218 7.005 -11.262 -SJY C08 C CSP 0 1.926 6.021 -10.274 -SJY C09 C CSP 0 1.633 5.171 -9.468 -SJY C11 C CR15 0 1.946 3.512 -7.551 -SJY C12 C CR15 0 1.140 2.562 -6.838 -SJY S14 S S2 0 -0.346 3.618 -8.561 -SJY C16 C CH2 0 0.345 6.663 -13.039 -SJY O18 O O 0 -1.448 8.208 -13.156 -SJY O19 O OC -1 -1.410 6.799 -11.453 -SJY H1 H H 0 -0.845 1.999 -7.003 -SJY H2 H H 0 1.455 8.972 -14.850 -SJY H3 H H 0 3.610 11.701 -15.759 -SJY H4 H H 0 2.067 11.351 -15.838 -SJY H5 H H 0 3.129 10.415 -16.549 -SJY H6 H H 0 4.736 11.083 -13.794 -SJY H7 H H 0 4.981 9.843 -11.815 -SJY H8 H H 0 2.859 3.676 -7.372 -SJY H9 H H 0 1.460 2.026 -6.133 -SJY H10 H H 0 0.355 5.705 -12.821 -SJY H11 H H 0 0.355 6.750 -14.017 +SJY C10 C1 C CR5 0 1.193 4.198 -8.577 +SJY C13 C2 C CR15 0 -0.049 2.511 -7.222 +SJY C15 C3 C CR5 0 1.546 7.352 -12.497 +SJY C17 C4 C C 0 -1.013 7.252 -12.526 +SJY C20 C5 C CR56 0 2.312 8.422 -13.072 +SJY C21 C6 C CR16 0 2.222 9.191 -14.232 +SJY C01 C7 C CH3 0 3.094 11.022 -15.724 +SJY C02 C8 C CR6 0 3.167 10.176 -14.474 +SJY C03 C9 C CR16 0 4.198 10.375 -13.552 +SJY C04 C10 C CR16 0 4.320 9.631 -12.389 +SJY C05 C11 C CR56 0 3.356 8.665 -12.187 +SJY O06 O1 O O 0 3.289 7.819 -11.106 +SJY C07 C12 C CR5 0 2.170 7.013 -11.306 +SJY C08 C13 C CSP 0 1.840 6.029 -10.340 +SJY C09 C14 C CSP 0 1.548 5.189 -9.527 +SJY C11 C15 C CR15 0 1.969 3.600 -7.601 +SJY C12 C16 C CR15 0 1.247 2.634 -6.829 +SJY S14 S1 S S2 0 -0.401 3.556 -8.519 +SJY C16 C17 C CH2 0 0.315 6.733 -13.084 +SJY O18 O2 O O 0 -1.590 8.169 -13.155 +SJY O19 O3 O OC -1 -1.447 6.729 -11.474 +SJY H1 H1 H H 0 -0.653 1.946 -6.845 +SJY H2 H2 H H 0 1.521 9.043 -14.845 +SJY H3 H3 H H 0 3.465 11.903 -15.547 +SJY H4 H4 H H 0 2.168 11.116 -16.005 +SJY H5 H5 H H 0 3.603 10.596 -16.434 +SJY H6 H6 H H 0 4.832 11.044 -13.726 +SJY H7 H7 H H 0 5.020 9.777 -11.772 +SJY H8 H8 H H 0 2.870 3.813 -7.467 +SJY H9 H9 H H 0 1.626 2.139 -6.127 +SJY H10 H10 H H 0 0.348 5.762 -12.939 +SJY H11 H11 H H 0 0.317 6.879 -14.055 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SJY C10 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){2|H<1>} +SJY C13 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<2>,1|H<1>} +SJY C15 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCHH){1|H<1>,2|C<3>} +SJY C17 C(CC[5a]HH)(O)2 +SJY C20 C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|C<4>,1|H<1>} +SJY C21 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +SJY C01 C(C[6a]C[6a]2)(H)3 +SJY C02 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CH3){1|H<1>,2|C<3>} +SJY C03 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|O<2>} +SJY C04 C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|C<4>,3|C<3>} +SJY C05 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>,2|H<1>} +SJY O06 O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>} +SJY C07 C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CC){2|C<3>} +SJY C08 C(C[5a]C[5a]O[5a])(CC[5a]) +SJY C09 C(C[5a]C[5a]S[5a])(CC[5a]) +SJY C11 C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>} +SJY C12 C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<2>} +SJY S14 S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>} +SJY C16 C(C[5a]C[5a,6a]C[5a])(COO)(H)2 +SJY O18 O(CCO) +SJY O19 O(CCO) +SJY H1 H(C[5a]C[5a]S[5a]) +SJY H2 H(C[6a]C[5a,6a]C[6a]) +SJY H3 H(CC[6a]HH) +SJY H4 H(CC[6a]HH) +SJY H5 H(CC[6a]HH) +SJY H6 H(C[6a]C[6a]2) +SJY H7 H(C[6a]C[5a,6a]C[6a]) +SJY H8 H(C[5a]C[5a]2) +SJY H9 H(C[5a]C[5a]2) +SJY H10 H(CC[5a]CH) +SJY H11 H(CC[5a]CH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SJY C10 C09 SINGLE n 1.425 0.0114 1.425 0.0114 -SJY C10 C11 DOUBLE y 1.385 0.0125 1.385 0.0125 -SJY C10 S14 SINGLE y 1.695 0.0200 1.695 0.0200 -SJY C13 C12 DOUBLE y 1.343 0.0200 1.343 0.0200 -SJY C13 S14 SINGLE y 1.695 0.0200 1.695 0.0200 -SJY C15 C20 SINGLE y 1.439 0.0100 1.439 0.0100 -SJY C15 C07 DOUBLE y 1.404 0.0200 1.404 0.0200 -SJY C15 C16 SINGLE n 1.498 0.0100 1.498 0.0100 -SJY C17 O18 DOUBLE n 1.244 0.0200 1.244 0.0200 -SJY C17 O19 SINGLE n 1.244 0.0200 1.244 0.0200 -SJY C20 C21 DOUBLE y 1.398 0.0105 1.398 0.0105 -SJY C20 C05 SINGLE y 1.392 0.0100 1.392 0.0100 -SJY C21 C02 SINGLE y 1.386 0.0100 1.386 0.0100 -SJY C01 C02 SINGLE n 1.508 0.0100 1.508 0.0100 -SJY C02 C03 DOUBLE y 1.388 0.0200 1.388 0.0200 -SJY C03 C04 SINGLE y 1.386 0.0171 1.386 0.0171 +SJY C10 C09 SINGLE n 1.418 0.0100 1.418 0.0100 +SJY C10 C11 DOUBLE y 1.374 0.0200 1.374 0.0200 +SJY C10 S14 SINGLE y 1.724 0.0200 1.724 0.0200 +SJY C13 C12 DOUBLE y 1.360 0.0200 1.360 0.0200 +SJY C13 S14 SINGLE y 1.709 0.0157 1.709 0.0157 +SJY C15 C20 SINGLE y 1.438 0.0108 1.438 0.0108 +SJY C15 C07 DOUBLE y 1.385 0.0200 1.385 0.0200 +SJY C15 C16 SINGLE n 1.497 0.0100 1.497 0.0100 +SJY C17 O18 DOUBLE n 1.253 0.0138 1.253 0.0138 +SJY C17 O19 SINGLE n 1.253 0.0138 1.253 0.0138 +SJY C20 C21 DOUBLE y 1.395 0.0100 1.395 0.0100 +SJY C20 C05 SINGLE y 1.393 0.0100 1.393 0.0100 +SJY C21 C02 SINGLE y 1.384 0.0100 1.384 0.0100 +SJY C01 C02 SINGLE n 1.509 0.0100 1.509 0.0100 +SJY C02 C03 DOUBLE y 1.393 0.0157 1.393 0.0157 +SJY C03 C04 SINGLE y 1.385 0.0151 1.385 0.0151 SJY C04 C05 DOUBLE y 1.380 0.0100 1.380 0.0100 -SJY C05 O06 SINGLE y 1.378 0.0100 1.378 0.0100 -SJY O06 C07 SINGLE y 1.373 0.0171 1.373 0.0171 -SJY C07 C08 SINGLE n 1.425 0.0114 1.425 0.0114 -SJY C08 C09 TRIPLE n 1.208 0.0200 1.208 0.0200 -SJY C11 C12 SINGLE y 1.396 0.0200 1.396 0.0200 -SJY C17 C16 SINGLE n 1.525 0.0126 1.525 0.0126 -SJY C13 H1 SINGLE n 1.082 0.0130 0.942 0.0200 -SJY C21 H2 SINGLE n 1.082 0.0130 0.944 0.0100 -SJY C01 H3 SINGLE n 1.089 0.0100 0.971 0.0135 -SJY C01 H4 SINGLE n 1.089 0.0100 0.971 0.0135 -SJY C01 H5 SINGLE n 1.089 0.0100 0.971 0.0135 -SJY C03 H6 SINGLE n 1.082 0.0130 0.935 0.0103 -SJY C04 H7 SINGLE n 1.082 0.0130 0.946 0.0100 -SJY C11 H8 SINGLE n 1.082 0.0130 0.944 0.0130 -SJY C12 H9 SINGLE n 1.082 0.0130 0.942 0.0153 -SJY C16 H10 SINGLE n 1.089 0.0100 0.982 0.0200 -SJY C16 H11 SINGLE n 1.089 0.0100 0.982 0.0200 +SJY C05 O06 SINGLE y 1.374 0.0100 1.374 0.0100 +SJY O06 C07 SINGLE y 1.391 0.0106 1.391 0.0106 +SJY C07 C08 SINGLE n 1.418 0.0100 1.418 0.0100 +SJY C08 C09 TRIPLE n 1.205 0.0100 1.205 0.0100 +SJY C11 C12 SINGLE y 1.421 0.0200 1.421 0.0200 +SJY C17 C16 SINGLE n 1.531 0.0149 1.531 0.0149 +SJY C13 H1 SINGLE n 1.085 0.0150 0.909 0.0200 +SJY C21 H2 SINGLE n 1.085 0.0150 0.943 0.0100 +SJY C01 H3 SINGLE n 1.092 0.0100 0.972 0.0144 +SJY C01 H4 SINGLE n 1.092 0.0100 0.972 0.0144 +SJY C01 H5 SINGLE n 1.092 0.0100 0.972 0.0144 +SJY C03 H6 SINGLE n 1.085 0.0150 0.938 0.0104 +SJY C04 H7 SINGLE n 1.085 0.0150 0.945 0.0109 +SJY C11 H8 SINGLE n 1.085 0.0150 0.936 0.0138 +SJY C12 H9 SINGLE n 1.085 0.0150 0.939 0.0148 +SJY C16 H10 SINGLE n 1.092 0.0100 0.982 0.0200 +SJY C16 H11 SINGLE n 1.092 0.0100 0.982 0.0200 loop_ _chem_comp_angle.comp_id @@ -104,61 +142,61 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SJY C09 C10 C11 130.584 1.50 -SJY C09 C10 S14 120.998 3.00 -SJY C11 C10 S14 108.418 3.00 -SJY C12 C13 S14 108.418 3.00 -SJY C12 C13 H1 128.419 2.40 -SJY S14 C13 H1 123.163 3.00 -SJY C20 C15 C07 107.875 1.50 -SJY C20 C15 C16 125.124 2.63 -SJY C07 C15 C16 127.001 3.00 -SJY O18 C17 O19 125.371 1.75 -SJY O18 C17 C16 117.315 1.72 -SJY O19 C17 C16 117.315 1.72 -SJY C15 C20 C21 134.202 1.50 -SJY C15 C20 C05 106.676 1.50 -SJY C21 C20 C05 119.122 1.50 -SJY C20 C21 C02 119.128 1.50 -SJY C20 C21 H2 120.545 1.50 -SJY C02 C21 H2 120.327 1.50 -SJY C02 C01 H3 109.472 1.50 -SJY C02 C01 H4 109.472 1.50 -SJY C02 C01 H5 109.472 1.50 -SJY H3 C01 H4 109.348 1.50 -SJY H3 C01 H5 109.348 1.50 -SJY H4 C01 H5 109.348 1.50 -SJY C21 C02 C01 120.744 1.50 -SJY C21 C02 C03 119.262 1.50 -SJY C01 C02 C03 119.995 1.50 -SJY C02 C03 C04 122.369 1.50 -SJY C02 C03 H6 118.809 1.50 -SJY C04 C03 H6 118.822 1.50 -SJY C03 C04 C05 115.953 1.50 -SJY C03 C04 H7 122.057 1.50 -SJY C05 C04 H7 121.991 1.50 -SJY C20 C05 C04 124.167 1.50 -SJY C20 C05 O06 110.785 1.50 -SJY C04 C05 O06 125.048 1.50 -SJY C05 O06 C07 105.977 1.50 -SJY C15 C07 O06 108.687 1.50 -SJY C15 C07 C08 131.171 2.48 -SJY O06 C07 C08 120.142 1.50 -SJY C07 C08 C09 177.268 1.79 -SJY C10 C09 C08 177.268 1.79 -SJY C10 C11 C12 107.289 1.50 -SJY C10 C11 H8 127.256 2.63 -SJY C12 C11 H8 125.455 1.50 -SJY C13 C12 C11 107.456 1.50 -SJY C13 C12 H9 126.637 1.50 -SJY C11 C12 H9 125.907 1.50 -SJY C10 S14 C13 108.418 3.00 -SJY C15 C16 C17 112.079 2.81 -SJY C15 C16 H10 109.346 1.50 -SJY C15 C16 H11 109.346 1.50 -SJY C17 C16 H10 108.731 1.50 -SJY C17 C16 H11 108.731 1.50 -SJY H10 C16 H11 107.797 1.50 +SJY C09 C10 C11 129.310 1.50 +SJY C09 C10 S14 121.129 3.00 +SJY C11 C10 S14 109.561 1.50 +SJY C12 C13 S14 112.120 1.50 +SJY C12 C13 H1 124.265 2.36 +SJY S14 C13 H1 123.615 2.63 +SJY C20 C15 C07 108.055 3.00 +SJY C20 C15 C16 125.072 3.00 +SJY C07 C15 C16 126.873 3.00 +SJY O18 C17 O19 124.552 2.16 +SJY O18 C17 C16 117.716 3.00 +SJY O19 C17 C16 117.716 3.00 +SJY C15 C20 C21 134.612 1.52 +SJY C15 C20 C05 106.673 1.50 +SJY C21 C20 C05 118.715 1.50 +SJY C20 C21 C02 119.540 1.50 +SJY C20 C21 H2 120.126 1.50 +SJY C02 C21 H2 120.333 1.50 +SJY C02 C01 H3 109.548 1.50 +SJY C02 C01 H4 109.548 1.50 +SJY C02 C01 H5 109.548 1.50 +SJY H3 C01 H4 109.334 1.91 +SJY H3 C01 H5 109.334 1.91 +SJY H4 C01 H5 109.334 1.91 +SJY C21 C02 C01 120.711 1.50 +SJY C21 C02 C03 119.175 1.50 +SJY C01 C02 C03 120.114 1.50 +SJY C02 C03 C04 122.513 1.50 +SJY C02 C03 H6 118.709 1.50 +SJY C04 C03 H6 118.778 1.50 +SJY C03 C04 C05 116.060 1.50 +SJY C03 C04 H7 121.971 1.50 +SJY C05 C04 H7 121.969 1.50 +SJY C20 C05 C04 123.997 1.50 +SJY C20 C05 O06 110.915 1.84 +SJY C04 C05 O06 125.088 1.50 +SJY C05 O06 C07 105.641 1.50 +SJY C15 C07 O06 108.716 2.52 +SJY C15 C07 C08 131.640 3.00 +SJY O06 C07 C08 119.644 3.00 +SJY C07 C08 C09 180.000 3.00 +SJY C10 C09 C08 180.000 3.00 +SJY C10 C11 C12 110.760 3.00 +SJY C10 C11 H8 123.970 2.02 +SJY C12 C11 H8 125.271 2.04 +SJY C13 C12 C11 112.172 2.38 +SJY C13 C12 H9 123.846 1.50 +SJY C11 C12 H9 123.983 1.50 +SJY C10 S14 C13 95.388 1.50 +SJY C15 C16 C17 115.773 1.50 +SJY C15 C16 H10 109.136 1.50 +SJY C15 C16 H11 109.136 1.50 +SJY C17 C16 H10 108.334 1.50 +SJY C17 C16 H11 108.334 1.50 +SJY H10 C16 H11 107.898 3.00 loop_ _chem_comp_tor.comp_id @@ -170,61 +208,86 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -SJY other_tor_1 C08 C09 C10 C11 90.000 10.0 1 -SJY const_35 C09 C10 C11 C12 180.000 10.0 2 -SJY const_48 C09 C10 S14 C13 180.000 10.0 2 -SJY const_29 C20 C05 O06 C07 0.000 10.0 2 -SJY const_32 C08 C07 O06 C05 180.000 10.0 2 -SJY other_tor_3 C09 C08 C07 C15 90.000 10.0 1 -SJY other_tor_5 C07 C08 C09 C10 180.000 10.0 1 -SJY const_37 C10 C11 C12 C13 0.000 10.0 2 -SJY const_41 C11 C12 C13 S14 0.000 10.0 2 -SJY const_45 C12 C13 S14 C10 0.000 10.0 2 -SJY const_52 C08 C07 C15 C16 0.000 10.0 2 -SJY sp2_sp3_2 C20 C15 C16 C17 -90.000 10.0 6 -SJY const_24 C16 C15 C20 C21 0.000 10.0 2 -SJY sp2_sp3_14 O18 C17 C16 C15 120.000 10.0 6 -SJY const_26 C04 C05 C20 C15 180.000 10.0 2 -SJY const_sp2_sp2_3 C15 C20 C21 C02 180.000 5.0 2 -SJY const_sp2_sp2_7 C01 C02 C21 C20 180.000 5.0 2 -SJY sp2_sp3_7 C21 C02 C01 H3 150.000 10.0 6 -SJY const_11 C01 C02 C03 C04 180.000 10.0 2 -SJY const_13 C02 C03 C04 C05 0.000 10.0 2 -SJY const_17 C03 C04 C05 C20 0.000 10.0 2 +SJY const_0 C09 C10 C11 C12 180.000 0.0 1 +SJY const_1 C09 C10 S14 C13 180.000 0.0 1 +SJY const_2 C20 C05 O06 C07 0.000 0.0 1 +SJY const_3 C08 C07 O06 C05 180.000 0.0 1 +SJY const_4 C10 C11 C12 C13 0.000 0.0 1 +SJY const_5 C11 C12 C13 S14 0.000 0.0 1 +SJY const_6 C12 C13 S14 C10 0.000 0.0 1 +SJY const_7 C08 C07 C15 C16 0.000 0.0 1 +SJY sp2_sp3_1 C20 C15 C16 C17 -90.000 20.0 6 +SJY const_8 C16 C15 C20 C21 0.000 0.0 1 +SJY sp2_sp3_2 O18 C17 C16 C15 120.000 20.0 6 +SJY const_9 C04 C05 C20 C15 180.000 0.0 1 +SJY const_10 C15 C20 C21 C02 180.000 0.0 1 +SJY const_11 C01 C02 C21 C20 180.000 0.0 1 +SJY sp2_sp3_3 C21 C02 C01 H3 150.000 20.0 6 +SJY const_12 C01 C02 C03 C04 180.000 0.0 1 +SJY const_13 C02 C03 C04 C05 0.000 0.0 1 +SJY const_14 C03 C04 C05 C20 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -SJY plan-1 C01 0.020 -SJY plan-1 C02 0.020 -SJY plan-1 C03 0.020 -SJY plan-1 C04 0.020 -SJY plan-1 C05 0.020 -SJY plan-1 C07 0.020 -SJY plan-1 C08 0.020 -SJY plan-1 C15 0.020 -SJY plan-1 C16 0.020 -SJY plan-1 C20 0.020 -SJY plan-1 C21 0.020 -SJY plan-1 H2 0.020 -SJY plan-1 H6 0.020 -SJY plan-1 H7 0.020 -SJY plan-1 O06 0.020 -SJY plan-2 C09 0.020 -SJY plan-2 C10 0.020 -SJY plan-2 C11 0.020 -SJY plan-2 C12 0.020 -SJY plan-2 C13 0.020 -SJY plan-2 H1 0.020 -SJY plan-2 H8 0.020 -SJY plan-2 H9 0.020 -SJY plan-2 S14 0.020 -SJY plan-3 C16 0.020 -SJY plan-3 C17 0.020 -SJY plan-3 O18 0.020 -SJY plan-3 O19 0.020 +SJY plan-1 C09 0.020 +SJY plan-1 C10 0.020 +SJY plan-1 C11 0.020 +SJY plan-1 C12 0.020 +SJY plan-1 C13 0.020 +SJY plan-1 H1 0.020 +SJY plan-1 H8 0.020 +SJY plan-1 H9 0.020 +SJY plan-1 S14 0.020 +SJY plan-2 C04 0.020 +SJY plan-2 C05 0.020 +SJY plan-2 C07 0.020 +SJY plan-2 C08 0.020 +SJY plan-2 C15 0.020 +SJY plan-2 C16 0.020 +SJY plan-2 C20 0.020 +SJY plan-2 C21 0.020 +SJY plan-2 O06 0.020 +SJY plan-3 C01 0.020 +SJY plan-3 C02 0.020 +SJY plan-3 C03 0.020 +SJY plan-3 C04 0.020 +SJY plan-3 C05 0.020 +SJY plan-3 C15 0.020 +SJY plan-3 C20 0.020 +SJY plan-3 C21 0.020 +SJY plan-3 H2 0.020 +SJY plan-3 H6 0.020 +SJY plan-3 H7 0.020 +SJY plan-3 O06 0.020 +SJY plan-4 C16 0.020 +SJY plan-4 C17 0.020 +SJY plan-4 O18 0.020 +SJY plan-4 O19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SJY ring-1 C10 YES +SJY ring-1 C13 YES +SJY ring-1 C11 YES +SJY ring-1 C12 YES +SJY ring-1 S14 YES +SJY ring-2 C15 YES +SJY ring-2 C20 YES +SJY ring-2 C05 YES +SJY ring-2 O06 YES +SJY ring-2 C07 YES +SJY ring-3 C20 YES +SJY ring-3 C21 YES +SJY ring-3 C02 YES +SJY ring-3 C03 YES +SJY ring-3 C04 YES +SJY ring-3 C05 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -232,19 +295,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -SJY InChI InChI 1.03 InChI=1S/C17H12O3S/c1-11-4-6-15-13(9-11)14(10-17(18)19)16(20-15)7-5-12-3-2-8-21-12/h2-4,6,8-9H,10H2,1H3,(H,18,19) -SJY InChIKey InChI 1.03 IEIHBCBAJNGRHJ-UHFFFAOYSA-N -SJY SMILES_CANONICAL CACTVS 3.385 Cc1ccc2oc(C#Cc3sccc3)c(CC(O)=O)c2c1 -SJY SMILES CACTVS 3.385 Cc1ccc2oc(C#Cc3sccc3)c(CC(O)=O)c2c1 -SJY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1ccc2c(c1)c(c(o2)C#Cc3cccs3)CC(=O)O -SJY SMILES "OpenEye OEToolkits" 2.0.7 Cc1ccc2c(c1)c(c(o2)C#Cc3cccs3)CC(=O)O +SJY InChI InChI 1.03 "InChI=1S/C17H12O3S/c1-11-4-6-15-13(9-11)14(10-17(18)19)16(20-15)7-5-12-3-2-8-21-12/h2-4,6,8-9H,10H2,1H3,(H,18,19)" +SJY InChIKey InChI 1.03 IEIHBCBAJNGRHJ-UHFFFAOYSA-N +SJY SMILES_CANONICAL CACTVS 3.385 "Cc1ccc2oc(C#Cc3sccc3)c(CC(O)=O)c2c1" +SJY SMILES CACTVS 3.385 "Cc1ccc2oc(C#Cc3sccc3)c(CC(O)=O)c2c1" +SJY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)c(c(o2)C#Cc3cccs3)CC(=O)O" +SJY SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)c(c(o2)C#Cc3cccs3)CC(=O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -SJY acedrg 243 "dictionary generator" -SJY acedrg_database 11 "data source" -SJY rdkit 2017.03.2 "Chemoinformatics tool" -SJY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SJY acedrg 326 "dictionary generator" +SJY acedrg_database 12 "data source" +SJY rdkit 2023.03.3 "Chemoinformatics tool" +SJY servalcat 0.4.120 'optimization tool' diff --git a/s/SK6.cif b/s/SK6.cif index a3e29bb7b..abe336c2f 100644 --- a/s/SK6.cif +++ b/s/SK6.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,131 +7,188 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -SK6 SK6 3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-{[2-(pyridin-2-yl)ethyl]amino}benzonitrile NON-POLYMER 50 27 . -# +SK6 SK6 "3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-{[2-(pyridin-2-yl)ethyl]amino}benzonitrile" NON-POLYMER 50 27 . + data_comp_SK6 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SK6 N01 N NRD6 0 3.262 16.550 25.555 -SK6 C02 C CR6 0 2.739 17.688 26.062 -SK6 C03 C CR16 0 2.445 18.796 25.242 -SK6 C04 C CR6 0 2.698 18.717 23.882 -SK6 C05 C CR16 0 3.237 17.538 23.376 -SK6 C06 C CR6 0 3.507 16.473 24.228 -SK6 N07 N NH2 0 2.508 17.726 27.381 -SK6 C08 C CH3 0 2.394 19.887 22.977 -SK6 C09 C CH2 0 4.092 15.176 23.729 -SK6 C10 C CH2 0 5.630 15.181 23.742 -SK6 C11 C CR6 0 6.241 13.912 23.195 -SK6 C12 C CR16 0 6.211 12.733 23.942 -SK6 C13 C CR6 0 6.770 11.551 23.450 -SK6 C14 C CR16 0 7.378 11.560 22.186 -SK6 C15 C CR6 0 7.411 12.735 21.433 -SK6 C16 C CR16 0 6.844 13.897 21.945 -SK6 N17 N NH1 0 6.718 10.409 24.230 -SK6 C18 C CH2 0 7.079 9.057 23.811 -SK6 C19 C CH2 0 6.096 8.474 22.805 -SK6 C20 C CR6 0 6.374 7.059 22.362 -SK6 N21 N NRD6 0 5.462 6.529 21.528 -SK6 C22 C CR16 0 5.645 5.270 21.090 -SK6 C23 C CR16 0 6.724 4.490 21.450 -SK6 C24 C CR16 0 7.660 5.031 22.302 -SK6 C25 C CR16 0 7.489 6.329 22.765 -SK6 C26 C CSP 0 8.031 12.741 20.133 -SK6 N27 N NSP 0 8.538 12.784 19.102 -SK6 H03 H H 0 2.080 19.583 25.611 -SK6 H05 H H 0 3.416 17.466 22.453 -SK6 HN07 H H 0 2.191 18.458 27.748 -SK6 HN0A H H 0 2.674 17.020 27.877 -SK6 H08 H H 0 2.584 19.648 22.056 -SK6 H08A H H 0 2.944 20.646 23.232 -SK6 H08B H H 0 1.457 20.127 23.060 -SK6 H09 H H 0 3.778 15.021 22.814 -SK6 H09A H H 0 3.767 14.443 24.292 -SK6 H10 H H 0 5.938 15.311 24.666 -SK6 H10A H H 0 5.948 15.948 23.215 -SK6 H12 H H 0 5.803 12.738 24.791 -SK6 H14 H H 0 7.760 10.773 21.839 -SK6 H16 H H 0 6.866 14.692 21.437 -SK6 HN17 H H 0 6.445 10.509 25.062 -SK6 H18 H H 0 7.107 8.477 24.606 -SK6 H18A H H 0 7.982 9.071 23.417 -SK6 H19 H H 0 6.086 9.051 22.010 -SK6 H19A H H 0 5.197 8.506 23.198 -SK6 H22 H H 0 5.000 4.905 20.506 -SK6 H23 H H 0 6.817 3.610 21.121 -SK6 H24 H H 0 8.411 4.525 22.569 -SK6 H25 H H 0 8.124 6.706 23.348 +SK6 N01 N01 N N20 0 2.842 16.569 25.077 +SK6 C02 C02 C CR6 0 2.283 17.689 25.583 +SK6 C03 C03 C CR16 0 2.505 18.958 24.990 +SK6 C04 C04 C CR6 0 3.312 19.053 23.873 +SK6 C05 C05 C CR16 0 3.871 17.883 23.373 +SK6 C06 C06 C CR6 0 3.628 16.666 23.984 +SK6 N07 N07 N NH2 0 1.510 17.533 26.671 +SK6 C08 C08 C CH3 0 3.569 20.382 23.216 +SK6 C09 C09 C CH2 0 4.218 15.373 23.471 +SK6 C10 C10 C CH2 0 5.581 15.040 24.111 +SK6 C11 C11 C CR6 0 6.197 13.776 23.554 +SK6 C12 C12 C CR16 0 5.936 12.540 24.137 +SK6 C13 C13 C CR6 0 6.491 11.362 23.628 +SK6 C14 C14 C CR16 0 7.336 11.445 22.518 +SK6 C15 C15 C CR6 0 7.604 12.675 21.929 +SK6 C16 C16 C CR16 0 7.035 13.828 22.450 +SK6 N17 N17 N NH1 0 6.171 10.181 24.281 +SK6 C18 C18 C CH2 0 6.514 8.800 23.945 +SK6 C19 C19 C CH2 0 5.615 8.219 22.865 +SK6 C20 C20 C CR6 0 6.112 6.902 22.324 +SK6 N21 N21 N N20 0 5.608 5.788 22.887 +SK6 C22 C22 C CR16 0 6.030 4.602 22.422 +SK6 C23 C23 C CR16 0 6.943 4.465 21.406 +SK6 C24 C24 C CR16 0 7.457 5.600 20.828 +SK6 C25 C25 C CR16 0 7.041 6.835 21.285 +SK6 C26 C26 C CSP 0 8.472 12.751 20.782 +SK6 N27 N27 N NSP 0 9.160 12.810 19.871 +SK6 H03 H03 H H 0 2.108 19.730 25.357 +SK6 H05 H05 H H 0 4.425 17.919 22.611 +SK6 HN07 HN07 H H 0 1.390 16.736 27.016 +SK6 HN0A HN0A H H 0 1.122 18.226 27.042 +SK6 H08 H08 H H 0 4.446 20.378 22.797 +SK6 H08A H08A H H 0 3.537 21.091 23.882 +SK6 H08B H08B H H 0 2.891 20.547 22.540 +SK6 H09 H09 H H 0 4.329 15.432 22.494 +SK6 H09A H09A H H 0 3.588 14.640 23.660 +SK6 H10 H10 H H 0 5.462 14.944 25.083 +SK6 H10A H10A H H 0 6.195 15.795 23.964 +SK6 H12 H12 H H 0 5.365 12.502 24.884 +SK6 H14 H14 H H 0 7.723 10.664 22.162 +SK6 H16 H16 H H 0 7.216 14.666 22.052 +SK6 HN17 HN17 H H 0 5.694 10.295 25.010 +SK6 H18 H18 H H 0 6.434 8.246 24.752 +SK6 H18A H18A H H 0 7.446 8.756 23.642 +SK6 H19 H19 H H 0 5.545 8.864 22.126 +SK6 H19A H19A H H 0 4.713 8.092 23.235 +SK6 H22 H22 H H 0 5.678 3.822 22.818 +SK6 H23 H23 H H 0 7.211 3.610 21.112 +SK6 H24 H24 H H 0 8.087 5.537 20.128 +SK6 H25 H25 H H 0 7.377 7.617 20.908 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SK6 N01 N[6a](C[6a]C[6a]C)(C[6a]C[6a]N){1|C<3>,2|H<1>} +SK6 C02 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHH){1|C<3>,2|C<4>} +SK6 C03 C[6a](C[6a]C[6a]C)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>} +SK6 C04 C[6a](C[6a]C[6a]H)2(CH3){1|C<4>,1|N<2>,1|N<3>} +SK6 C05 C[6a](C[6a]C[6a]C)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +SK6 C06 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,1|C<4>,1|N<3>} +SK6 N07 N(C[6a]C[6a]N[6a])(H)2 +SK6 C08 C(C[6a]C[6a]2)(H)3 +SK6 C09 C(C[6a]C[6a]N[6a])(CC[6a]HH)(H)2 +SK6 C10 C(C[6a]C[6a]2)(CC[6a]HH)(H)2 +SK6 C11 C[6a](C[6a]C[6a]H)2(CCHH){1|C<2>,1|C<3>,1|N<3>} +SK6 C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +SK6 C13 C[6a](C[6a]C[6a]H)2(NCH){1|C<2>,1|C<3>,1|C<4>} +SK6 C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +SK6 C15 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|N<3>} +SK6 C16 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +SK6 N17 N(C[6a]C[6a]2)(CCHH)(H) +SK6 C18 C(CC[6a]HH)(NC[6a]H)(H)2 +SK6 C19 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +SK6 C20 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +SK6 N21 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +SK6 C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +SK6 C23 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +SK6 C24 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +SK6 C25 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +SK6 C26 C(C[6a]C[6a]2)(N) +SK6 N27 N(CC[6a]) +SK6 H03 H(C[6a]C[6a]2) +SK6 H05 H(C[6a]C[6a]2) +SK6 HN07 H(NC[6a]H) +SK6 HN0A H(NC[6a]H) +SK6 H08 H(CC[6a]HH) +SK6 H08A H(CC[6a]HH) +SK6 H08B H(CC[6a]HH) +SK6 H09 H(CC[6a]CH) +SK6 H09A H(CC[6a]CH) +SK6 H10 H(CC[6a]CH) +SK6 H10A H(CC[6a]CH) +SK6 H12 H(C[6a]C[6a]2) +SK6 H14 H(C[6a]C[6a]2) +SK6 H16 H(C[6a]C[6a]2) +SK6 HN17 H(NC[6a]C) +SK6 H18 H(CCHN) +SK6 H18A H(CCHN) +SK6 H19 H(CC[6a]CH) +SK6 H19A H(CC[6a]CH) +SK6 H22 H(C[6a]C[6a]N[6a]) +SK6 H23 H(C[6a]C[6a]2) +SK6 H24 H(C[6a]C[6a]2) +SK6 H25 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SK6 N01 C02 DOUBLE y 1.343 0.0133 1.343 0.0133 -SK6 N01 C06 SINGLE y 1.347 0.0100 1.347 0.0100 -SK6 C02 C03 SINGLE y 1.398 0.0169 1.398 0.0169 -SK6 C02 N07 SINGLE n 1.335 0.0166 1.335 0.0166 -SK6 C03 C04 DOUBLE y 1.383 0.0100 1.383 0.0100 -SK6 C04 C05 SINGLE y 1.388 0.0100 1.388 0.0100 -SK6 C04 C08 SINGLE n 1.509 0.0144 1.509 0.0144 -SK6 C05 C06 DOUBLE y 1.378 0.0181 1.378 0.0181 -SK6 C06 C09 SINGLE n 1.507 0.0100 1.507 0.0100 -SK6 C09 C10 SINGLE n 1.538 0.0110 1.538 0.0110 -SK6 C10 C11 SINGLE n 1.510 0.0100 1.510 0.0100 -SK6 C11 C12 DOUBLE y 1.391 0.0129 1.391 0.0129 -SK6 C11 C16 SINGLE y 1.385 0.0100 1.385 0.0100 -SK6 C12 C13 SINGLE y 1.391 0.0100 1.391 0.0100 -SK6 C13 C14 DOUBLE y 1.394 0.0108 1.394 0.0108 -SK6 C13 N17 SINGLE n 1.362 0.0186 1.362 0.0186 -SK6 C14 C15 SINGLE y 1.392 0.0100 1.392 0.0100 -SK6 C15 C16 DOUBLE y 1.388 0.0100 1.388 0.0100 -SK6 C15 C26 SINGLE n 1.441 0.0104 1.441 0.0104 -SK6 N17 C18 SINGLE n 1.458 0.0100 1.458 0.0100 -SK6 C18 C19 SINGLE n 1.516 0.0165 1.516 0.0165 -SK6 C19 C20 SINGLE n 1.504 0.0100 1.504 0.0100 -SK6 C20 N21 DOUBLE y 1.339 0.0111 1.339 0.0111 -SK6 C20 C25 SINGLE y 1.382 0.0114 1.382 0.0114 -SK6 N21 C22 SINGLE y 1.342 0.0113 1.342 0.0113 -SK6 C22 C23 DOUBLE y 1.374 0.0152 1.374 0.0152 -SK6 C23 C24 SINGLE y 1.372 0.0130 1.372 0.0130 -SK6 C24 C25 DOUBLE y 1.381 0.0129 1.381 0.0129 -SK6 C26 N27 TRIPLE n 1.149 0.0200 1.149 0.0200 -SK6 C03 H03 SINGLE n 1.082 0.0130 0.943 0.0168 -SK6 C05 H05 SINGLE n 1.082 0.0130 0.943 0.0168 -SK6 N07 HN07 SINGLE n 1.016 0.0100 0.877 0.0200 -SK6 N07 HN0A SINGLE n 1.016 0.0100 0.877 0.0200 -SK6 C08 H08 SINGLE n 1.089 0.0100 0.971 0.0135 -SK6 C08 H08A SINGLE n 1.089 0.0100 0.971 0.0135 -SK6 C08 H08B SINGLE n 1.089 0.0100 0.971 0.0135 -SK6 C09 H09 SINGLE n 1.089 0.0100 0.980 0.0175 -SK6 C09 H09A SINGLE n 1.089 0.0100 0.980 0.0175 -SK6 C10 H10 SINGLE n 1.089 0.0100 0.983 0.0181 -SK6 C10 H10A SINGLE n 1.089 0.0100 0.983 0.0181 -SK6 C12 H12 SINGLE n 1.082 0.0130 0.942 0.0139 -SK6 C14 H14 SINGLE n 1.082 0.0130 0.943 0.0189 -SK6 C16 H16 SINGLE n 1.082 0.0130 0.944 0.0123 -SK6 N17 HN17 SINGLE n 1.016 0.0100 0.880 0.0200 -SK6 C18 H18 SINGLE n 1.089 0.0100 0.985 0.0100 -SK6 C18 H18A SINGLE n 1.089 0.0100 0.985 0.0100 -SK6 C19 H19 SINGLE n 1.089 0.0100 0.982 0.0148 -SK6 C19 H19A SINGLE n 1.089 0.0100 0.982 0.0148 -SK6 C22 H22 SINGLE n 1.082 0.0130 0.943 0.0162 -SK6 C23 H23 SINGLE n 1.082 0.0130 0.944 0.0200 -SK6 C24 H24 SINGLE n 1.082 0.0130 0.944 0.0191 -SK6 C25 H25 SINGLE n 1.082 0.0130 0.944 0.0193 +SK6 N01 C02 DOUBLE y 1.349 0.0108 1.349 0.0108 +SK6 N01 C06 SINGLE y 1.348 0.0153 1.348 0.0153 +SK6 C02 C03 SINGLE y 1.418 0.0100 1.418 0.0100 +SK6 C02 N07 SINGLE n 1.338 0.0159 1.338 0.0159 +SK6 C03 C04 DOUBLE y 1.381 0.0100 1.381 0.0100 +SK6 C04 C05 SINGLE y 1.389 0.0100 1.389 0.0100 +SK6 C04 C08 SINGLE n 1.503 0.0100 1.503 0.0100 +SK6 C05 C06 DOUBLE y 1.382 0.0102 1.382 0.0102 +SK6 C06 C09 SINGLE n 1.507 0.0176 1.507 0.0176 +SK6 C09 C10 SINGLE n 1.539 0.0149 1.539 0.0149 +SK6 C10 C11 SINGLE n 1.510 0.0100 1.510 0.0100 +SK6 C11 C12 DOUBLE y 1.390 0.0110 1.390 0.0110 +SK6 C11 C16 SINGLE y 1.389 0.0185 1.389 0.0185 +SK6 C12 C13 SINGLE y 1.393 0.0100 1.393 0.0100 +SK6 C13 C14 DOUBLE y 1.390 0.0101 1.390 0.0101 +SK6 C13 N17 SINGLE n 1.360 0.0152 1.360 0.0152 +SK6 C14 C15 SINGLE y 1.390 0.0100 1.390 0.0100 +SK6 C15 C16 DOUBLE y 1.389 0.0100 1.389 0.0100 +SK6 C15 C26 SINGLE n 1.441 0.0105 1.441 0.0105 +SK6 N17 C18 SINGLE n 1.458 0.0100 1.458 0.0100 +SK6 C18 C19 SINGLE n 1.518 0.0139 1.518 0.0139 +SK6 C19 C20 SINGLE n 1.506 0.0100 1.506 0.0100 +SK6 C20 N21 DOUBLE y 1.347 0.0100 1.347 0.0100 +SK6 C20 C25 SINGLE y 1.394 0.0100 1.394 0.0100 +SK6 N21 C22 SINGLE y 1.342 0.0111 1.342 0.0111 +SK6 C22 C23 DOUBLE y 1.373 0.0197 1.373 0.0197 +SK6 C23 C24 SINGLE y 1.373 0.0137 1.373 0.0137 +SK6 C24 C25 DOUBLE y 1.381 0.0133 1.381 0.0133 +SK6 C26 N27 TRIPLE n 1.143 0.0104 1.143 0.0104 +SK6 C03 H03 SINGLE n 1.085 0.0150 0.942 0.0153 +SK6 C05 H05 SINGLE n 1.085 0.0150 0.943 0.0200 +SK6 N07 HN07 SINGLE n 1.013 0.0120 0.875 0.0200 +SK6 N07 HN0A SINGLE n 1.013 0.0120 0.875 0.0200 +SK6 C08 H08 SINGLE n 1.092 0.0100 0.972 0.0144 +SK6 C08 H08A SINGLE n 1.092 0.0100 0.972 0.0144 +SK6 C08 H08B SINGLE n 1.092 0.0100 0.972 0.0144 +SK6 C09 H09 SINGLE n 1.092 0.0100 0.984 0.0161 +SK6 C09 H09A SINGLE n 1.092 0.0100 0.984 0.0161 +SK6 C10 H10 SINGLE n 1.092 0.0100 0.983 0.0164 +SK6 C10 H10A SINGLE n 1.092 0.0100 0.983 0.0164 +SK6 C12 H12 SINGLE n 1.085 0.0150 0.941 0.0133 +SK6 C14 H14 SINGLE n 1.085 0.0150 0.943 0.0181 +SK6 C16 H16 SINGLE n 1.085 0.0150 0.945 0.0132 +SK6 N17 HN17 SINGLE n 1.013 0.0120 0.877 0.0200 +SK6 C18 H18 SINGLE n 1.092 0.0100 0.982 0.0106 +SK6 C18 H18A SINGLE n 1.092 0.0100 0.982 0.0106 +SK6 C19 H19 SINGLE n 1.092 0.0100 0.983 0.0130 +SK6 C19 H19A SINGLE n 1.092 0.0100 0.983 0.0130 +SK6 C22 H22 SINGLE n 1.085 0.0150 0.943 0.0157 +SK6 C23 H23 SINGLE n 1.085 0.0150 0.943 0.0187 +SK6 C24 H24 SINGLE n 1.085 0.0150 0.944 0.0160 +SK6 C25 H25 SINGLE n 1.085 0.0150 0.931 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -140,93 +196,94 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SK6 C02 N01 C06 118.635 1.50 -SK6 N01 C02 C03 121.879 1.50 -SK6 N01 C02 N07 117.161 1.55 -SK6 C03 C02 N07 120.961 1.50 -SK6 C02 C03 C04 119.340 1.50 -SK6 C02 C03 H03 120.642 1.50 -SK6 C04 C03 H03 120.018 1.50 -SK6 C03 C04 C05 118.497 1.50 -SK6 C03 C04 C08 120.586 1.50 -SK6 C05 C04 C08 120.917 1.50 -SK6 C04 C05 C06 120.185 1.50 -SK6 C04 C05 H05 119.490 1.50 -SK6 C06 C05 H05 120.325 1.50 -SK6 N01 C06 C05 121.464 1.50 -SK6 N01 C06 C09 116.278 1.50 -SK6 C05 C06 C09 122.258 1.50 -SK6 C02 N07 HN07 119.818 1.59 -SK6 C02 N07 HN0A 119.818 1.59 -SK6 HN07 N07 HN0A 120.363 1.85 -SK6 C04 C08 H08 109.567 1.50 -SK6 C04 C08 H08A 109.567 1.50 -SK6 C04 C08 H08B 109.567 1.50 -SK6 H08 C08 H08A 109.348 1.50 -SK6 H08 C08 H08B 109.348 1.50 -SK6 H08A C08 H08B 109.348 1.50 -SK6 C06 C09 C10 112.491 1.83 -SK6 C06 C09 H09 108.537 1.89 -SK6 C06 C09 H09A 108.537 1.89 -SK6 C10 C09 H09 109.093 1.50 -SK6 C10 C09 H09A 109.093 1.50 -SK6 H09 C09 H09A 108.000 1.50 -SK6 C09 C10 C11 113.312 1.99 -SK6 C09 C10 H10 108.812 1.50 -SK6 C09 C10 H10A 108.812 1.50 -SK6 C11 C10 H10 109.088 1.58 -SK6 C11 C10 H10A 109.088 1.58 -SK6 H10 C10 H10A 107.732 2.63 -SK6 C10 C11 C12 120.593 1.50 -SK6 C10 C11 C16 120.508 1.50 -SK6 C12 C11 C16 118.900 1.50 -SK6 C11 C12 C13 120.801 1.50 -SK6 C11 C12 H12 119.457 1.50 -SK6 C13 C12 H12 119.741 1.50 -SK6 C12 C13 C14 119.520 1.50 -SK6 C12 C13 N17 120.240 1.76 -SK6 C14 C13 N17 120.240 1.76 -SK6 C13 C14 C15 119.766 1.50 -SK6 C13 C14 H14 119.897 1.50 -SK6 C15 C14 H14 120.337 1.50 -SK6 C14 C15 C16 119.590 1.50 -SK6 C14 C15 C26 120.084 1.50 -SK6 C16 C15 C26 120.325 1.50 -SK6 C11 C16 C15 121.422 1.50 -SK6 C11 C16 H16 118.868 1.50 -SK6 C15 C16 H16 119.710 1.50 -SK6 C13 N17 C18 124.490 1.50 -SK6 C13 N17 HN17 117.604 2.17 -SK6 C18 N17 HN17 117.906 1.50 -SK6 N17 C18 C19 112.002 1.73 -SK6 N17 C18 H18 108.977 1.50 -SK6 N17 C18 H18A 108.977 1.50 -SK6 C19 C18 H18 109.149 1.50 -SK6 C19 C18 H18A 109.149 1.50 -SK6 H18 C18 H18A 107.881 1.50 -SK6 C18 C19 C20 112.549 1.80 -SK6 C18 C19 H19 108.999 1.50 -SK6 C18 C19 H19A 108.999 1.50 -SK6 C20 C19 H19 109.143 1.50 -SK6 C20 C19 H19A 109.143 1.50 -SK6 H19 C19 H19A 107.872 1.50 -SK6 C19 C20 N21 116.605 1.50 -SK6 C19 C20 C25 121.702 1.50 -SK6 N21 C20 C25 121.694 1.50 -SK6 C20 N21 C22 118.074 1.50 -SK6 N21 C22 C23 123.635 1.50 -SK6 N21 C22 H22 117.935 1.50 -SK6 C23 C22 H22 118.430 1.50 -SK6 C22 C23 C24 118.315 1.50 -SK6 C22 C23 H23 120.772 1.50 -SK6 C24 C23 H23 120.913 1.50 -SK6 C23 C24 C25 118.996 1.50 -SK6 C23 C24 H24 120.513 1.50 -SK6 C25 C24 H24 120.492 1.50 -SK6 C20 C25 C24 119.287 1.50 -SK6 C20 C25 H25 120.142 1.50 -SK6 C24 C25 H25 120.571 1.50 -SK6 C15 C26 N27 177.968 1.50 +SK6 C02 N01 C06 118.729 1.50 +SK6 N01 C02 C03 121.861 1.50 +SK6 N01 C02 N07 116.414 1.50 +SK6 C03 C02 N07 121.725 2.92 +SK6 C02 C03 C04 119.385 1.50 +SK6 C02 C03 H03 120.269 1.50 +SK6 C04 C03 H03 120.346 1.50 +SK6 C03 C04 C05 118.133 1.50 +SK6 C03 C04 C08 120.750 1.50 +SK6 C05 C04 C08 121.117 1.50 +SK6 C04 C05 C06 120.474 1.50 +SK6 C04 C05 H05 119.759 1.50 +SK6 C06 C05 H05 119.759 1.50 +SK6 N01 C06 C05 121.426 1.50 +SK6 N01 C06 C09 116.427 2.16 +SK6 C05 C06 C09 122.146 1.86 +SK6 C02 N07 HN07 119.693 3.00 +SK6 C02 N07 HN0A 119.693 3.00 +SK6 HN07 N07 HN0A 120.613 3.00 +SK6 C04 C08 H08 109.565 1.50 +SK6 C04 C08 H08A 109.565 1.50 +SK6 C04 C08 H08B 109.565 1.50 +SK6 H08 C08 H08A 109.334 1.91 +SK6 H08 C08 H08B 109.334 1.91 +SK6 H08A C08 H08B 109.334 1.91 +SK6 C06 C09 C10 112.462 2.67 +SK6 C06 C09 H09 108.865 2.78 +SK6 C06 C09 H09A 108.865 2.78 +SK6 C10 C09 H09 109.156 1.50 +SK6 C10 C09 H09A 109.156 1.50 +SK6 H09 C09 H09A 108.074 1.50 +SK6 C09 C10 C11 111.967 2.51 +SK6 C09 C10 H10 108.915 1.50 +SK6 C09 C10 H10A 108.915 1.50 +SK6 C11 C10 H10 109.063 1.50 +SK6 C11 C10 H10A 109.063 1.50 +SK6 H10 C10 H10A 107.624 3.00 +SK6 C10 C11 C12 120.673 1.91 +SK6 C10 C11 C16 120.345 1.50 +SK6 C12 C11 C16 118.976 1.50 +SK6 C11 C12 C13 120.697 1.50 +SK6 C11 C12 H12 119.525 1.50 +SK6 C13 C12 H12 119.779 1.50 +SK6 C12 C13 C14 119.760 1.50 +SK6 C12 C13 N17 120.120 3.00 +SK6 C14 C13 N17 120.120 3.00 +SK6 C13 C14 C15 119.713 1.50 +SK6 C13 C14 H14 119.843 1.50 +SK6 C15 C14 H14 120.444 1.50 +SK6 C14 C15 C16 119.607 1.50 +SK6 C14 C15 C26 120.090 1.50 +SK6 C16 C15 C26 120.303 1.50 +SK6 C11 C16 C15 121.246 1.50 +SK6 C11 C16 H16 118.894 1.50 +SK6 C15 C16 H16 119.860 1.50 +SK6 C13 N17 C18 124.136 3.00 +SK6 C13 N17 HN17 117.322 3.00 +SK6 C18 N17 HN17 118.542 1.50 +SK6 N17 C18 C19 112.396 2.50 +SK6 N17 C18 H18 108.989 1.80 +SK6 N17 C18 H18A 108.989 1.80 +SK6 C19 C18 H18 108.713 1.50 +SK6 C19 C18 H18A 108.713 1.50 +SK6 H18 C18 H18A 107.834 1.50 +SK6 C18 C19 C20 112.431 3.00 +SK6 C18 C19 H19 109.299 1.50 +SK6 C18 C19 H19A 109.299 1.50 +SK6 C20 C19 H19 109.126 1.50 +SK6 C20 C19 H19A 109.126 1.50 +SK6 H19 C19 H19A 107.895 1.50 +SK6 C19 C20 N21 116.715 1.50 +SK6 C19 C20 C25 121.629 1.89 +SK6 N21 C20 C25 121.656 1.50 +SK6 C20 N21 C22 117.958 1.50 +SK6 N21 C22 C23 123.607 1.50 +SK6 N21 C22 H22 117.931 1.50 +SK6 C23 C22 H22 118.470 1.50 +SK6 C22 C23 C24 118.416 1.50 +SK6 C22 C23 H23 120.724 1.50 +SK6 C24 C23 H23 120.859 1.50 +SK6 C23 C24 C25 119.034 1.50 +SK6 C23 C24 H24 120.498 1.50 +SK6 C25 C24 H24 120.467 1.50 +SK6 C20 C25 C24 119.320 1.50 +SK6 C20 C25 H25 120.117 1.50 +SK6 C24 C25 H25 120.564 1.50 +SK6 C15 C26 N27 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -237,100 +294,126 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -SK6 const_sp2_sp2_2 N07 C02 N01 C06 180.000 5.0 2 -SK6 const_56 C09 C06 N01 C02 180.000 10.0 2 -SK6 const_21 C10 C11 C12 C13 180.000 10.0 2 -SK6 const_59 C10 C11 C16 C15 180.000 10.0 2 -SK6 const_24 C11 C12 C13 N17 180.000 10.0 2 -SK6 const_29 N17 C13 C14 C15 180.000 10.0 2 -SK6 sp2_sp2_5 C12 C13 N17 C18 180.000 5.0 2 -SK6 const_32 C13 C14 C15 C26 180.000 10.0 2 -SK6 const_37 C26 C15 C16 C11 180.000 10.0 2 -SK6 other_tor_1 N27 C26 C15 C14 90.000 10.0 1 -SK6 sp2_sp3_20 C13 N17 C18 C19 120.000 10.0 6 -SK6 sp3_sp3_10 N17 C18 C19 C20 180.000 10.0 3 -SK6 sp2_sp3_26 N21 C20 C19 C18 -90.000 10.0 6 -SK6 const_40 C19 C20 N21 C22 180.000 10.0 2 -SK6 const_63 C19 C20 C25 C24 180.000 10.0 2 -SK6 const_sp2_sp2_5 N07 C02 C03 C04 180.000 5.0 2 -SK6 sp2_sp2_3 N01 C02 N07 HN07 0.000 5.0 2 -SK6 const_41 C23 C22 N21 C20 0.000 10.0 2 -SK6 const_43 N21 C22 C23 C24 0.000 10.0 2 -SK6 const_47 C22 C23 C24 C25 0.000 10.0 2 -SK6 const_51 C23 C24 C25 C20 0.000 10.0 2 -SK6 const_sp2_sp2_8 C02 C03 C04 C08 180.000 5.0 2 -SK6 const_13 C08 C04 C05 C06 180.000 10.0 2 -SK6 sp2_sp3_1 C03 C04 C08 H08 150.000 10.0 6 -SK6 const_16 C04 C05 C06 C09 180.000 10.0 2 -SK6 sp2_sp3_8 N01 C06 C09 C10 -90.000 10.0 6 -SK6 sp3_sp3_1 C06 C09 C10 C11 180.000 10.0 3 -SK6 sp2_sp3_14 C12 C11 C10 C09 -90.000 10.0 6 +SK6 const_0 N07 C02 N01 C06 180.000 0.0 1 +SK6 const_1 C09 C06 N01 C02 180.000 0.0 1 +SK6 const_2 C10 C11 C12 C13 180.000 0.0 1 +SK6 const_3 C10 C11 C16 C15 180.000 0.0 1 +SK6 const_4 C11 C12 C13 N17 180.000 0.0 1 +SK6 const_5 N17 C13 C14 C15 180.000 0.0 1 +SK6 sp2_sp2_1 C12 C13 N17 C18 180.000 5.0 2 +SK6 const_6 C13 C14 C15 C26 180.000 0.0 1 +SK6 const_7 C26 C15 C16 C11 180.000 0.0 1 +SK6 sp2_sp3_1 C13 N17 C18 C19 120.000 20.0 6 +SK6 sp3_sp3_1 N17 C18 C19 C20 180.000 10.0 3 +SK6 sp2_sp3_2 N21 C20 C19 C18 -90.000 20.0 6 +SK6 const_8 C19 C20 N21 C22 180.000 0.0 1 +SK6 const_9 C19 C20 C25 C24 180.000 0.0 1 +SK6 const_10 N07 C02 C03 C04 180.000 0.0 1 +SK6 sp2_sp2_2 N01 C02 N07 HN07 0.000 5.0 2 +SK6 const_11 C23 C22 N21 C20 0.000 0.0 1 +SK6 const_12 N21 C22 C23 C24 0.000 0.0 1 +SK6 const_13 C22 C23 C24 C25 0.000 0.0 1 +SK6 const_14 C23 C24 C25 C20 0.000 0.0 1 +SK6 const_15 C02 C03 C04 C08 180.000 0.0 1 +SK6 const_16 C08 C04 C05 C06 180.000 0.0 1 +SK6 sp2_sp3_3 C03 C04 C08 H08 150.000 20.0 6 +SK6 const_17 C04 C05 C06 C09 180.000 0.0 1 +SK6 sp2_sp3_4 N01 C06 C09 C10 -90.000 20.0 6 +SK6 sp3_sp3_2 C06 C09 C10 C11 180.000 10.0 3 +SK6 sp2_sp3_5 C12 C11 C10 C09 -90.000 20.0 6 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -SK6 plan-1 C02 0.020 -SK6 plan-1 C03 0.020 -SK6 plan-1 C04 0.020 -SK6 plan-1 C05 0.020 -SK6 plan-1 C06 0.020 -SK6 plan-1 C08 0.020 -SK6 plan-1 C09 0.020 -SK6 plan-1 H03 0.020 -SK6 plan-1 H05 0.020 -SK6 plan-1 N01 0.020 -SK6 plan-1 N07 0.020 -SK6 plan-2 C10 0.020 -SK6 plan-2 C11 0.020 -SK6 plan-2 C12 0.020 -SK6 plan-2 C13 0.020 -SK6 plan-2 C14 0.020 -SK6 plan-2 C15 0.020 -SK6 plan-2 C16 0.020 -SK6 plan-2 C26 0.020 -SK6 plan-2 H12 0.020 -SK6 plan-2 H14 0.020 -SK6 plan-2 H16 0.020 -SK6 plan-2 N17 0.020 -SK6 plan-3 C19 0.020 -SK6 plan-3 C20 0.020 -SK6 plan-3 C22 0.020 -SK6 plan-3 C23 0.020 -SK6 plan-3 C24 0.020 -SK6 plan-3 C25 0.020 -SK6 plan-3 H22 0.020 -SK6 plan-3 H23 0.020 -SK6 plan-3 H24 0.020 -SK6 plan-3 H25 0.020 -SK6 plan-3 N21 0.020 -SK6 plan-4 C02 0.020 -SK6 plan-4 HN07 0.020 -SK6 plan-4 HN0A 0.020 -SK6 plan-4 N07 0.020 -SK6 plan-5 C13 0.020 -SK6 plan-5 C18 0.020 -SK6 plan-5 HN17 0.020 -SK6 plan-5 N17 0.020 +SK6 plan-1 C02 0.020 +SK6 plan-1 C03 0.020 +SK6 plan-1 C04 0.020 +SK6 plan-1 C05 0.020 +SK6 plan-1 C06 0.020 +SK6 plan-1 C08 0.020 +SK6 plan-1 C09 0.020 +SK6 plan-1 H03 0.020 +SK6 plan-1 H05 0.020 +SK6 plan-1 N01 0.020 +SK6 plan-1 N07 0.020 +SK6 plan-2 C10 0.020 +SK6 plan-2 C11 0.020 +SK6 plan-2 C12 0.020 +SK6 plan-2 C13 0.020 +SK6 plan-2 C14 0.020 +SK6 plan-2 C15 0.020 +SK6 plan-2 C16 0.020 +SK6 plan-2 C26 0.020 +SK6 plan-2 H12 0.020 +SK6 plan-2 H14 0.020 +SK6 plan-2 H16 0.020 +SK6 plan-2 N17 0.020 +SK6 plan-3 C19 0.020 +SK6 plan-3 C20 0.020 +SK6 plan-3 C22 0.020 +SK6 plan-3 C23 0.020 +SK6 plan-3 C24 0.020 +SK6 plan-3 C25 0.020 +SK6 plan-3 H22 0.020 +SK6 plan-3 H23 0.020 +SK6 plan-3 H24 0.020 +SK6 plan-3 H25 0.020 +SK6 plan-3 N21 0.020 +SK6 plan-4 C02 0.020 +SK6 plan-4 HN07 0.020 +SK6 plan-4 HN0A 0.020 +SK6 plan-4 N07 0.020 +SK6 plan-5 C13 0.020 +SK6 plan-5 C18 0.020 +SK6 plan-5 HN17 0.020 +SK6 plan-5 N17 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SK6 ring-1 N01 YES +SK6 ring-1 C02 YES +SK6 ring-1 C03 YES +SK6 ring-1 C04 YES +SK6 ring-1 C05 YES +SK6 ring-1 C06 YES +SK6 ring-2 C11 YES +SK6 ring-2 C12 YES +SK6 ring-2 C13 YES +SK6 ring-2 C14 YES +SK6 ring-2 C15 YES +SK6 ring-2 C16 YES +SK6 ring-3 C20 YES +SK6 ring-3 N21 YES +SK6 ring-3 C22 YES +SK6 ring-3 C23 YES +SK6 ring-3 C24 YES +SK6 ring-3 C25 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -SK6 SMILES ACDLabs 12.01 N#Cc2cc(cc(NCCc1ncccc1)c2)CCc3nc(N)cc(c3)C -SK6 InChI InChI 1.03 InChI=1S/C22H23N5/c1-16-10-20(27-22(24)11-16)6-5-17-12-18(15-23)14-21(13-17)26-9-7-19-4-2-3-8-25-19/h2-4,8,10-14,26H,5-7,9H2,1H3,(H2,24,27) -SK6 InChIKey InChI 1.03 MPQMVSXQSZLJJB-UHFFFAOYSA-N -SK6 SMILES_CANONICAL CACTVS 3.385 Cc1cc(N)nc(CCc2cc(NCCc3ccccn3)cc(c2)C#N)c1 -SK6 SMILES CACTVS 3.385 Cc1cc(N)nc(CCc2cc(NCCc3ccccn3)cc(c2)C#N)c1 -SK6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2)NCCc3ccccn3)C#N -SK6 SMILES "OpenEye OEToolkits" 1.7.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2)NCCc3ccccn3)C#N +SK6 SMILES ACDLabs 12.01 "N#Cc2cc(cc(NCCc1ncccc1)c2)CCc3nc(N)cc(c3)C" +SK6 InChI InChI 1.03 "InChI=1S/C22H23N5/c1-16-10-20(27-22(24)11-16)6-5-17-12-18(15-23)14-21(13-17)26-9-7-19-4-2-3-8-25-19/h2-4,8,10-14,26H,5-7,9H2,1H3,(H2,24,27)" +SK6 InChIKey InChI 1.03 MPQMVSXQSZLJJB-UHFFFAOYSA-N +SK6 SMILES_CANONICAL CACTVS 3.385 "Cc1cc(N)nc(CCc2cc(NCCc3ccccn3)cc(c2)C#N)c1" +SK6 SMILES CACTVS 3.385 "Cc1cc(N)nc(CCc2cc(NCCc3ccccn3)cc(c2)C#N)c1" +SK6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)NCCc3ccccn3)C#N" +SK6 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)NCCc3ccccn3)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -SK6 acedrg 243 "dictionary generator" -SK6 acedrg_database 11 "data source" -SK6 rdkit 2017.03.2 "Chemoinformatics tool" -SK6 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SK6 acedrg 326 "dictionary generator" +SK6 acedrg_database 12 "data source" +SK6 rdkit 2023.03.3 "Chemoinformatics tool" +SK6 servalcat 0.4.120 'optimization tool' diff --git a/s/SKK.cif b/s/SKK.cif index b47e0fe10..512064862 100644 --- a/s/SKK.cif +++ b/s/SKK.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,137 +7,197 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -SKK SKK N-[2-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl}amino)-2-methylpropyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide NON-POLYMER 53 28 . -# +SKK SKK "N-[2-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl}amino)-2-methylpropyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide" NON-POLYMER 53 28 . + data_comp_SKK -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SKK N1 N NSP 0 50.049 50.975 36.030 -SKK N2 N NR5 0 47.089 50.730 37.774 -SKK N3 N NT1 0 45.097 52.258 35.201 -SKK N4 N NH1 0 45.454 51.455 31.521 -SKK N5 N NRD6 0 44.197 49.411 27.362 -SKK N6 N NT 0 46.015 48.386 28.575 -SKK N7 N NRD5 0 46.963 47.422 28.400 -SKK O8 O O 0 47.152 52.904 37.187 -SKK O9 O O 0 43.262 51.228 31.020 -SKK C10 C CSP 0 49.394 50.824 36.962 -SKK C11 C CH1 0 48.512 50.647 38.127 -SKK C12 C CH2 0 48.678 49.259 38.743 -SKK C13 C CH2 0 47.287 48.898 39.194 -SKK C14 C CH2 0 46.407 49.470 38.112 -SKK C15 C C 0 46.545 51.835 37.193 -SKK C16 C CH2 0 45.164 51.772 36.584 -SKK C17 C CT 0 45.266 51.338 34.038 -SKK C18 C CH3 0 46.588 50.577 34.136 -SKK C19 C CH3 0 44.109 50.340 33.961 -SKK C20 C CH2 0 45.271 52.207 32.760 -SKK C21 C C 0 44.444 50.990 30.776 -SKK C22 C CR6 0 44.782 50.084 29.622 -SKK C23 C CR16 0 45.810 49.162 29.695 -SKK C24 C CR16 0 43.996 50.163 28.431 -SKK C25 C CR56 0 45.219 48.532 27.474 -SKK C26 C CR15 0 45.672 47.629 26.555 -SKK C27 C CR5 0 46.747 46.965 27.163 -SKK C28 C CH3 0 47.610 45.880 26.609 -SKK H1 H H 0 44.300 52.651 35.108 -SKK H3 H H 0 46.275 51.332 31.251 -SKK H4 H H 0 48.742 51.333 38.804 -SKK H5 H H 0 49.298 49.284 39.506 -SKK H6 H H 0 49.010 48.612 38.082 -SKK H7 H H 0 47.082 49.301 40.063 -SKK H8 H H 0 47.178 47.926 39.257 -SKK H9 H H 0 46.360 48.873 37.337 -SKK H10 H H 0 45.501 49.633 38.448 -SKK H11 H H 0 44.839 50.868 36.616 -SKK H12 H H 0 44.566 52.312 37.127 -SKK H13 H H 0 46.567 49.986 34.910 -SKK H14 H H 0 47.321 51.212 34.233 -SKK H15 H H 0 46.723 50.046 33.332 -SKK H16 H H 0 44.309 49.663 33.291 -SKK H17 H H 0 43.292 50.809 33.713 -SKK H18 H H 0 43.983 49.907 34.822 -SKK H19 H H 0 44.430 52.710 32.717 -SKK H20 H H 0 45.997 52.863 32.835 -SKK H21 H H 0 46.341 49.089 30.468 -SKK H22 H H 0 43.293 50.783 28.382 -SKK H23 H H 0 45.327 47.486 25.688 -SKK H24 H H 0 48.497 45.939 26.998 -SKK H25 H H 0 47.675 45.975 25.646 -SKK H26 H H 0 47.224 45.016 26.821 +SKK N1 N1 N NSP 0 50.042 50.811 36.059 +SKK N2 N2 N NH0 0 47.082 50.747 37.801 +SKK N3 N3 N N31 0 45.216 52.283 35.187 +SKK N4 N4 N NH1 0 45.422 51.418 31.498 +SKK N5 N5 N N20 0 44.016 49.131 27.433 +SKK N6 N6 N NH0 0 46.020 48.357 28.481 +SKK N7 N7 N N20 0 47.022 47.427 28.260 +SKK O8 O8 O O 0 47.210 52.997 37.403 +SKK O9 O9 O O 0 43.308 51.613 30.691 +SKK C10 C10 C CSP 0 49.366 50.735 36.984 +SKK C11 C11 C CH1 0 48.498 50.637 38.174 +SKK C12 C12 C CH2 0 48.650 49.261 38.833 +SKK C13 C13 C CH2 0 47.239 48.844 39.141 +SKK C14 C14 C CH2 0 46.438 49.435 38.014 +SKK C15 C15 C C 0 46.564 51.947 37.295 +SKK C16 C16 C CH2 0 45.195 52.009 36.630 +SKK C17 C17 C CT 0 45.231 51.263 34.093 +SKK C18 C18 C CH3 0 46.485 50.364 34.173 +SKK C19 C19 C CH3 0 43.954 50.389 34.082 +SKK C20 C20 C CH2 0 45.283 52.118 32.775 +SKK C21 C21 C C 0 44.444 51.113 30.616 +SKK C22 C22 C CR6 0 44.740 50.118 29.507 +SKK C23 C23 C CR16 0 45.837 49.240 29.502 +SKK C24 C24 C CR16 0 43.836 49.984 28.414 +SKK C25 C25 C CR56 0 45.110 48.318 27.466 +SKK C26 C26 C CR15 0 45.533 47.347 26.581 +SKK C27 C27 C CR5 0 46.705 46.829 27.106 +SKK C28 C28 C CH3 0 47.590 45.755 26.563 +SKK H1 H1 H H 0 44.498 52.833 35.056 +SKK H3 H3 H H 0 46.245 51.254 31.287 +SKK H4 H4 H H 0 48.770 51.340 38.811 +SKK H5 H5 H H 0 49.183 49.324 39.657 +SKK H6 H6 H H 0 49.082 48.616 38.225 +SKK H7 H7 H H 0 47.156 47.866 39.155 +SKK H8 H8 H H 0 46.944 49.202 40.008 +SKK H9 H9 H H 0 46.489 48.876 37.204 +SKK H10 H10 H H 0 45.496 49.535 38.273 +SKK H11 H11 H H 0 44.719 51.176 36.789 +SKK H12 H12 H H 0 44.681 52.713 37.070 +SKK H13 H13 H H 0 46.443 49.806 34.971 +SKK H14 H14 H H 0 47.284 50.922 34.217 +SKK H15 H15 H H 0 46.538 49.790 33.385 +SKK H16 H16 H H 0 43.951 49.812 33.294 +SKK H17 H17 H H 0 43.165 50.963 34.063 +SKK H18 H18 H H 0 43.925 49.835 34.884 +SKK H19 H19 H H 0 44.472 52.669 32.749 +SKK H20 H20 H H 0 46.044 52.730 32.877 +SKK H21 H21 H H 0 46.453 49.242 30.213 +SKK H22 H22 H H 0 43.079 50.528 28.383 +SKK H23 H23 H H 0 45.107 47.092 25.781 +SKK H24 H24 H H 0 48.508 45.927 26.822 +SKK H25 H25 H H 0 47.526 45.738 25.597 +SKK H26 H26 H H 0 47.313 44.896 26.918 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SKK N1 N(CC[5]) +SKK N2 N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>} +SKK N3 N(CCHH)(CC3)(H) +SKK N4 N(CC[6]O)(CCHH)(H) +SKK N5 N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]H){1|H<1>,1|N<2>,3|C<3>} +SKK N6 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]H){1|C<4>,1|H<1>,2|C<3>} +SKK N7 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C){1|C<3>,1|N<2>,2|H<1>} +SKK O8 O(CN[5]C) +SKK O9 O(CC[6]N) +SKK C10 C(C[5]C[5]N[5]H)(N) +SKK C11 C[5](C[5]C[5]HH)(N[5]C[5]C)(CN)(H){4|H<1>} +SKK C12 C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>} +SKK C13 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<2>,1|C<3>,1|H<1>} +SKK C14 C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<2>,3|H<1>} +SKK C15 C(N[5]C[5]2)(CHHN)(O) +SKK C16 C(CN[5]O)(NCH)(H)2 +SKK C17 C(CHHN)(CH3)2(NCH) +SKK C18 C(CCCN)(H)3 +SKK C19 C(CCCN)(H)3 +SKK C20 C(CCCN)(NCH)(H)2 +SKK C21 C(C[6]C[6]2)(NCH)(O) +SKK C22 C[6](C[6]N[5a,6]H)(C[6]N[6]H)(CNO){1|C<3>,1|N<2>} +SKK C23 C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]C)(H){1|H<1>,1|N<2>,2|C<3>} +SKK C24 C[6](N[6]C[5a,6])(C[6]C[6]C)(H){1|C<3>,1|H<1>,1|N<3>} +SKK C25 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]H)(N[6]C[6]){1|C<3>,1|C<4>,2|H<1>} +SKK C26 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]C)(H){2|C<3>} +SKK C27 C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(CH3){1|C<3>,1|N<2>} +SKK C28 C(C[5a]C[5a]N[5a])(H)3 +SKK H1 H(NCC) +SKK H3 H(NCC) +SKK H4 H(C[5]C[5]N[5]C) +SKK H5 H(C[5]C[5]2H) +SKK H6 H(C[5]C[5]2H) +SKK H7 H(C[5]C[5]2H) +SKK H8 H(C[5]C[5]2H) +SKK H9 H(C[5]C[5]N[5]H) +SKK H10 H(C[5]C[5]N[5]H) +SKK H11 H(CCHN) +SKK H12 H(CCHN) +SKK H13 H(CCHH) +SKK H14 H(CCHH) +SKK H15 H(CCHH) +SKK H16 H(CCHH) +SKK H17 H(CCHH) +SKK H18 H(CCHH) +SKK H19 H(CCHN) +SKK H20 H(CCHN) +SKK H21 H(C[6]N[5a,6]C[6]) +SKK H22 H(C[6]C[6]N[6]) +SKK H23 H(C[5a]C[5a,6]C[5a]) +SKK H24 H(CC[5a]HH) +SKK H25 H(CC[5a]HH) +SKK H26 H(CC[5a]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SKK C26 C27 SINGLE y 1.397 0.0108 1.397 0.0108 -SKK C25 C26 DOUBLE y 1.379 0.0200 1.379 0.0200 -SKK C27 C28 SINGLE n 1.494 0.0100 1.494 0.0100 -SKK N7 C27 DOUBLE y 1.330 0.0100 1.330 0.0100 -SKK N5 C25 SINGLE y 1.345 0.0116 1.345 0.0116 -SKK N5 C24 DOUBLE y 1.307 0.0137 1.307 0.0137 -SKK N6 C25 SINGLE y 1.372 0.0113 1.372 0.0113 -SKK N6 N7 SINGLE y 1.366 0.0181 1.366 0.0181 -SKK C22 C24 SINGLE y 1.406 0.0200 1.406 0.0200 -SKK N6 C23 SINGLE y 1.379 0.0122 1.379 0.0122 -SKK C22 C23 DOUBLE y 1.378 0.0154 1.378 0.0154 -SKK C21 C22 SINGLE n 1.501 0.0100 1.501 0.0100 -SKK O9 C21 DOUBLE n 1.229 0.0105 1.229 0.0105 -SKK N4 C21 SINGLE n 1.331 0.0100 1.331 0.0100 -SKK N4 C20 SINGLE n 1.456 0.0100 1.456 0.0100 -SKK C17 C20 SINGLE n 1.540 0.0120 1.540 0.0120 -SKK C17 C18 SINGLE n 1.527 0.0100 1.527 0.0100 -SKK C17 C19 SINGLE n 1.527 0.0100 1.527 0.0100 -SKK N3 C17 SINGLE n 1.487 0.0100 1.487 0.0100 -SKK N3 C16 SINGLE n 1.459 0.0126 1.459 0.0126 -SKK C15 C16 SINGLE n 1.501 0.0161 1.501 0.0161 -SKK O8 C15 DOUBLE n 1.227 0.0149 1.227 0.0149 -SKK N1 C10 TRIPLE n 1.149 0.0200 1.149 0.0200 -SKK N2 C15 SINGLE n 1.346 0.0136 1.346 0.0136 -SKK C10 C11 SINGLE n 1.470 0.0108 1.470 0.0108 -SKK N2 C14 SINGLE n 1.470 0.0100 1.470 0.0100 -SKK N2 C11 SINGLE n 1.457 0.0141 1.457 0.0141 -SKK C13 C14 SINGLE n 1.514 0.0149 1.514 0.0149 -SKK C11 C12 SINGLE n 1.523 0.0107 1.523 0.0107 -SKK C12 C13 SINGLE n 1.511 0.0200 1.511 0.0200 -SKK N3 H1 SINGLE n 1.036 0.0160 0.890 0.0200 -SKK N4 H3 SINGLE n 1.016 0.0100 0.873 0.0200 -SKK C11 H4 SINGLE n 1.089 0.0100 0.991 0.0142 -SKK C12 H5 SINGLE n 1.089 0.0100 0.983 0.0137 -SKK C12 H6 SINGLE n 1.089 0.0100 0.983 0.0137 -SKK C13 H7 SINGLE n 1.089 0.0100 0.980 0.0169 -SKK C13 H8 SINGLE n 1.089 0.0100 0.980 0.0169 -SKK C14 H9 SINGLE n 1.089 0.0100 0.980 0.0159 -SKK C14 H10 SINGLE n 1.089 0.0100 0.980 0.0159 -SKK C16 H11 SINGLE n 1.089 0.0100 0.971 0.0200 -SKK C16 H12 SINGLE n 1.089 0.0100 0.971 0.0200 -SKK C18 H13 SINGLE n 1.089 0.0100 0.974 0.0147 -SKK C18 H14 SINGLE n 1.089 0.0100 0.974 0.0147 -SKK C18 H15 SINGLE n 1.089 0.0100 0.974 0.0147 -SKK C19 H16 SINGLE n 1.089 0.0100 0.974 0.0147 -SKK C19 H17 SINGLE n 1.089 0.0100 0.974 0.0147 -SKK C19 H18 SINGLE n 1.089 0.0100 0.974 0.0147 -SKK C20 H19 SINGLE n 1.089 0.0100 0.981 0.0152 -SKK C20 H20 SINGLE n 1.089 0.0100 0.981 0.0152 -SKK C23 H21 SINGLE n 1.082 0.0130 0.941 0.0200 -SKK C24 H22 SINGLE n 1.082 0.0130 0.939 0.0134 -SKK C26 H23 SINGLE n 1.082 0.0130 0.944 0.0104 -SKK C28 H24 SINGLE n 1.089 0.0100 0.970 0.0153 -SKK C28 H25 SINGLE n 1.089 0.0100 0.970 0.0153 -SKK C28 H26 SINGLE n 1.089 0.0100 0.970 0.0153 +SKK C26 C27 SINGLE y 1.387 0.0174 1.387 0.0174 +SKK C25 C26 DOUBLE y 1.384 0.0200 1.384 0.0200 +SKK C27 C28 SINGLE n 1.494 0.0139 1.494 0.0139 +SKK N7 C27 DOUBLE y 1.336 0.0200 1.336 0.0200 +SKK N5 C25 SINGLE n 1.358 0.0100 1.358 0.0100 +SKK N5 C24 DOUBLE n 1.306 0.0100 1.306 0.0100 +SKK N6 C25 SINGLE y 1.361 0.0194 1.361 0.0194 +SKK N6 N7 SINGLE y 1.383 0.0137 1.383 0.0137 +SKK C22 C24 SINGLE n 1.399 0.0200 1.399 0.0200 +SKK N6 C23 SINGLE n 1.361 0.0200 1.361 0.0200 +SKK C22 C23 DOUBLE n 1.389 0.0174 1.389 0.0174 +SKK C21 C22 SINGLE n 1.505 0.0117 1.505 0.0117 +SKK O9 C21 DOUBLE n 1.239 0.0119 1.239 0.0119 +SKK N4 C21 SINGLE n 1.332 0.0150 1.332 0.0150 +SKK N4 C20 SINGLE n 1.456 0.0100 1.456 0.0100 +SKK C17 C20 SINGLE n 1.544 0.0148 1.544 0.0148 +SKK C17 C18 SINGLE n 1.526 0.0139 1.526 0.0139 +SKK C17 C19 SINGLE n 1.526 0.0139 1.526 0.0139 +SKK N3 C17 SINGLE n 1.480 0.0100 1.480 0.0100 +SKK N3 C16 SINGLE n 1.458 0.0100 1.458 0.0100 +SKK C15 C16 SINGLE n 1.517 0.0100 1.517 0.0100 +SKK O8 C15 DOUBLE n 1.232 0.0162 1.232 0.0162 +SKK N1 C10 TRIPLE n 1.149 0.0190 1.149 0.0190 +SKK N2 C15 SINGLE n 1.353 0.0179 1.353 0.0179 +SKK C10 C11 SINGLE n 1.473 0.0100 1.473 0.0100 +SKK N2 C14 SINGLE n 1.472 0.0100 1.472 0.0100 +SKK N2 C11 SINGLE n 1.457 0.0112 1.457 0.0112 +SKK C13 C14 SINGLE n 1.514 0.0188 1.514 0.0188 +SKK C11 C12 SINGLE n 1.525 0.0127 1.525 0.0127 +SKK C12 C13 SINGLE n 1.510 0.0200 1.510 0.0200 +SKK N3 H1 SINGLE n 1.018 0.0520 0.898 0.0200 +SKK N4 H3 SINGLE n 1.013 0.0120 0.868 0.0200 +SKK C11 H4 SINGLE n 1.092 0.0100 0.987 0.0135 +SKK C12 H5 SINGLE n 1.092 0.0100 0.984 0.0200 +SKK C12 H6 SINGLE n 1.092 0.0100 0.984 0.0200 +SKK C13 H7 SINGLE n 1.092 0.0100 0.982 0.0180 +SKK C13 H8 SINGLE n 1.092 0.0100 0.982 0.0180 +SKK C14 H9 SINGLE n 1.092 0.0100 0.983 0.0200 +SKK C14 H10 SINGLE n 1.092 0.0100 0.983 0.0200 +SKK C16 H11 SINGLE n 1.092 0.0100 0.976 0.0135 +SKK C16 H12 SINGLE n 1.092 0.0100 0.976 0.0135 +SKK C18 H13 SINGLE n 1.092 0.0100 0.975 0.0146 +SKK C18 H14 SINGLE n 1.092 0.0100 0.975 0.0146 +SKK C18 H15 SINGLE n 1.092 0.0100 0.975 0.0146 +SKK C19 H16 SINGLE n 1.092 0.0100 0.975 0.0146 +SKK C19 H17 SINGLE n 1.092 0.0100 0.975 0.0146 +SKK C19 H18 SINGLE n 1.092 0.0100 0.975 0.0146 +SKK C20 H19 SINGLE n 1.092 0.0100 0.980 0.0183 +SKK C20 H20 SINGLE n 1.092 0.0100 0.980 0.0183 +SKK C23 H21 SINGLE n 1.085 0.0150 0.942 0.0180 +SKK C24 H22 SINGLE n 1.085 0.0150 0.933 0.0100 +SKK C26 H23 SINGLE n 1.085 0.0150 0.941 0.0102 +SKK C28 H24 SINGLE n 1.092 0.0100 0.969 0.0140 +SKK C28 H25 SINGLE n 1.092 0.0100 0.969 0.0140 +SKK C28 H26 SINGLE n 1.092 0.0100 0.969 0.0140 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -146,105 +205,106 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SKK C15 N2 C14 125.616 3.00 -SKK C15 N2 C11 122.654 3.00 -SKK C14 N2 C11 111.729 1.77 -SKK C17 N3 C16 112.615 2.70 -SKK C17 N3 H1 107.085 3.00 -SKK C16 N3 H1 106.682 3.00 -SKK C21 N4 C20 122.266 1.50 -SKK C21 N4 H3 119.234 2.66 -SKK C20 N4 H3 118.500 1.89 -SKK C25 N5 C24 111.639 1.50 -SKK C25 N6 N7 111.210 1.50 -SKK C25 N6 C23 109.471 3.00 -SKK N7 N6 C23 109.471 3.00 -SKK C27 N7 N6 104.585 1.50 -SKK N1 C10 C11 177.846 1.50 -SKK C10 C11 N2 111.581 1.50 -SKK C10 C11 C12 111.690 2.21 -SKK C10 C11 H4 107.056 3.00 -SKK N2 C11 C12 102.542 1.50 -SKK N2 C11 H4 110.164 1.50 -SKK C12 C11 H4 108.819 1.50 -SKK C11 C12 C13 102.527 1.50 -SKK C11 C12 H5 111.011 1.50 -SKK C11 C12 H6 111.011 1.50 -SKK C13 C12 H5 110.886 1.50 -SKK C13 C12 H6 110.886 1.50 -SKK H5 C12 H6 108.922 1.50 -SKK C14 C13 C12 104.327 2.00 -SKK C14 C13 H7 110.793 1.50 -SKK C14 C13 H8 110.793 1.50 -SKK C12 C13 H7 110.864 1.50 -SKK C12 C13 H8 110.864 1.50 -SKK H7 C13 H8 108.899 1.50 -SKK N2 C14 C13 103.293 1.50 -SKK N2 C14 H9 111.063 1.50 -SKK N2 C14 H10 111.063 1.50 -SKK C13 C14 H9 111.171 1.50 -SKK C13 C14 H10 111.171 1.50 -SKK H9 C14 H10 108.998 1.50 -SKK C16 C15 O8 120.730 1.50 -SKK C16 C15 N2 118.311 1.83 -SKK O8 C15 N2 120.959 1.54 -SKK N3 C16 C15 114.120 1.50 -SKK N3 C16 H11 108.963 1.50 -SKK N3 C16 H12 108.963 1.50 -SKK C15 C16 H11 109.078 1.50 -SKK C15 C16 H12 109.078 1.50 -SKK H11 C16 H12 107.908 1.50 -SKK C20 C17 C18 109.623 1.51 -SKK C20 C17 C19 109.623 1.51 -SKK C20 C17 N3 111.883 2.59 -SKK C18 C17 C19 109.912 1.50 -SKK C18 C17 N3 109.604 2.97 -SKK C19 C17 N3 109.604 2.97 -SKK C17 C18 H13 109.460 1.50 -SKK C17 C18 H14 109.460 1.50 -SKK C17 C18 H15 109.460 1.50 -SKK H13 C18 H14 109.412 1.50 -SKK H13 C18 H15 109.412 1.50 -SKK H14 C18 H15 109.412 1.50 -SKK C17 C19 H16 109.460 1.50 -SKK C17 C19 H17 109.460 1.50 -SKK C17 C19 H18 109.460 1.50 -SKK H16 C19 H17 109.412 1.50 -SKK H16 C19 H18 109.412 1.50 -SKK H17 C19 H18 109.412 1.50 -SKK N4 C20 C17 111.308 2.28 -SKK N4 C20 H19 109.052 1.50 -SKK N4 C20 H20 109.052 1.50 -SKK C17 C20 H19 109.069 1.50 -SKK C17 C20 H20 109.069 1.50 -SKK H19 C20 H20 107.793 1.50 -SKK C22 C21 O9 119.958 1.50 -SKK C22 C21 N4 116.960 1.50 -SKK O9 C21 N4 123.082 1.50 -SKK C24 C22 C23 120.316 1.50 -SKK C24 C22 C21 119.382 3.00 -SKK C23 C22 C21 120.302 2.74 -SKK N6 C23 C22 119.926 3.00 -SKK N6 C23 H21 119.926 3.00 -SKK C22 C23 H21 120.147 1.50 -SKK N5 C24 C22 122.325 1.66 -SKK N5 C24 H22 117.462 1.50 -SKK C22 C24 H22 120.214 1.50 -SKK C26 C25 N5 127.237 1.50 -SKK C26 C25 N6 109.176 1.50 -SKK N5 C25 N6 123.587 1.50 -SKK C27 C26 C25 107.000 1.50 -SKK C27 C26 H23 126.864 1.50 -SKK C25 C26 H23 126.139 1.50 -SKK C26 C27 C28 129.174 2.48 -SKK C26 C27 N7 110.589 1.50 -SKK C28 C27 N7 120.238 2.32 -SKK C27 C28 H24 109.591 1.50 -SKK C27 C28 H25 109.591 1.50 -SKK C27 C28 H26 109.591 1.50 -SKK H24 C28 H25 109.354 1.50 -SKK H24 C28 H26 109.354 1.50 -SKK H25 C28 H26 109.354 1.50 +SKK C15 N2 C14 125.404 3.00 +SKK C15 N2 C11 123.038 3.00 +SKK C14 N2 C11 111.558 3.00 +SKK C17 N3 C16 112.451 3.00 +SKK C17 N3 H1 107.738 3.00 +SKK C16 N3 H1 109.450 3.00 +SKK C21 N4 C20 121.853 3.00 +SKK C21 N4 H3 119.872 3.00 +SKK C20 N4 H3 118.275 3.00 +SKK C25 N5 C24 115.915 1.50 +SKK C25 N6 N7 108.889 2.28 +SKK C25 N6 C23 120.793 3.00 +SKK N7 N6 C23 130.319 3.00 +SKK C27 N7 N6 104.913 1.50 +SKK N1 C10 C11 180.000 3.00 +SKK C10 C11 N2 110.765 1.90 +SKK C10 C11 C12 110.522 1.50 +SKK C10 C11 H4 108.013 3.00 +SKK N2 C11 C12 102.837 1.50 +SKK N2 C11 H4 111.694 3.00 +SKK C12 C11 H4 109.651 1.50 +SKK C11 C12 C13 102.741 1.50 +SKK C11 C12 H5 110.966 1.50 +SKK C11 C12 H6 110.966 1.50 +SKK C13 C12 H5 110.891 1.59 +SKK C13 C12 H6 110.891 1.59 +SKK H5 C12 H6 108.880 2.25 +SKK C14 C13 C12 104.260 3.00 +SKK C14 C13 H7 110.794 1.50 +SKK C14 C13 H8 110.794 1.50 +SKK C12 C13 H7 110.897 1.50 +SKK C12 C13 H8 110.897 1.50 +SKK H7 C13 H8 108.871 1.50 +SKK N2 C14 C13 102.887 1.50 +SKK N2 C14 H9 111.135 1.50 +SKK N2 C14 H10 111.135 1.50 +SKK C13 C14 H9 111.194 1.50 +SKK C13 C14 H10 111.194 1.50 +SKK H9 C14 H10 109.021 1.88 +SKK C16 C15 O8 122.018 1.50 +SKK C16 C15 N2 116.291 2.87 +SKK O8 C15 N2 121.691 1.50 +SKK N3 C16 C15 113.416 3.00 +SKK N3 C16 H11 108.936 1.50 +SKK N3 C16 H12 108.936 1.50 +SKK C15 C16 H11 108.613 1.50 +SKK C15 C16 H12 108.613 1.50 +SKK H11 C16 H12 109.484 3.00 +SKK C20 C17 C18 109.678 2.43 +SKK C20 C17 C19 109.678 2.43 +SKK C20 C17 N3 107.372 3.00 +SKK C18 C17 C19 109.871 1.78 +SKK C18 C17 N3 109.539 3.00 +SKK C19 C17 N3 109.539 3.00 +SKK C17 C18 H13 109.576 1.50 +SKK C17 C18 H14 109.576 1.50 +SKK C17 C18 H15 109.576 1.50 +SKK H13 C18 H14 109.381 1.55 +SKK H13 C18 H15 109.381 1.55 +SKK H14 C18 H15 109.381 1.55 +SKK C17 C19 H16 109.576 1.50 +SKK C17 C19 H17 109.576 1.50 +SKK C17 C19 H18 109.576 1.50 +SKK H16 C19 H17 109.381 1.55 +SKK H16 C19 H18 109.381 1.55 +SKK H17 C19 H18 109.381 1.55 +SKK N4 C20 C17 111.258 3.00 +SKK N4 C20 H19 109.059 1.50 +SKK N4 C20 H20 109.059 1.50 +SKK C17 C20 H19 106.719 3.00 +SKK C17 C20 H20 106.719 3.00 +SKK H19 C20 H20 107.774 1.50 +SKK C22 C21 O9 119.795 1.50 +SKK C22 C21 N4 117.338 1.85 +SKK O9 C21 N4 122.867 1.50 +SKK C24 C22 C23 120.123 2.52 +SKK C24 C22 C21 119.175 3.00 +SKK C23 C22 C21 120.703 3.00 +SKK N6 C23 C22 119.883 3.00 +SKK N6 C23 H21 119.797 2.49 +SKK C22 C23 H21 120.320 1.50 +SKK N5 C24 C22 122.062 1.66 +SKK N5 C24 H22 118.663 1.50 +SKK C22 C24 H22 119.275 1.50 +SKK C26 C25 N5 131.175 3.00 +SKK C26 C25 N6 107.601 1.50 +SKK N5 C25 N6 121.224 3.00 +SKK C27 C26 C25 107.461 3.00 +SKK C27 C26 H23 126.867 1.50 +SKK C25 C26 H23 125.672 2.89 +SKK C26 C27 C28 128.960 3.00 +SKK C26 C27 N7 111.136 1.50 +SKK C28 C27 N7 119.903 3.00 +SKK C27 C28 H24 109.603 1.50 +SKK C27 C28 H25 109.603 1.50 +SKK C27 C28 H26 109.603 1.50 +SKK H24 C28 H25 109.316 1.72 +SKK H24 C28 H26 109.316 1.72 +SKK H25 C28 H26 109.316 1.72 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -255,32 +315,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -SKK sp3_sp3_22 C10 C11 C12 C13 180.000 10.0 3 -SKK sp3_sp3_10 C11 C12 C13 C14 60.000 10.0 3 -SKK sp3_sp3_1 C12 C13 C14 N2 -60.000 10.0 3 -SKK sp2_sp3_20 O8 C15 C16 N3 120.000 10.0 6 -SKK sp3_sp3_37 C20 C17 C18 H13 180.000 10.0 3 -SKK sp3_sp3_49 C20 C17 C19 H16 60.000 10.0 3 -SKK sp3_sp3_31 C18 C17 C20 N4 60.000 10.0 3 -SKK sp2_sp3_29 C15 N2 C11 C10 -60.000 10.0 6 -SKK sp2_sp3_4 C15 N2 C14 C13 180.000 10.0 6 -SKK sp2_sp2_25 C16 C15 N2 C14 180.000 5.0 2 -SKK sp2_sp2_19 O9 C21 C22 C24 0.000 5.0 2 -SKK sp2_sp2_9 C21 C22 C23 N6 180.000 5.0 2 -SKK sp2_sp2_13 C21 C22 C24 N5 180.000 5.0 2 -SKK const_sp2_sp2_7 N5 C25 C26 C27 180.000 5.0 2 -SKK const_10 C25 C26 C27 C28 180.000 10.0 2 -SKK sp2_sp3_7 C26 C27 C28 H24 150.000 10.0 6 -SKK sp3_sp3_61 C15 C16 N3 C17 180.000 10.0 3 -SKK sp3_sp3_58 C20 C17 N3 C16 180.000 10.0 3 -SKK sp2_sp3_14 C21 N4 C20 C17 120.000 10.0 6 -SKK sp2_sp2_23 O9 C21 N4 C20 0.000 5.0 2 -SKK sp2_sp2_15 C22 C24 N5 C25 0.000 5.0 2 -SKK sp2_sp2_2 C26 C25 N5 C24 180.000 5.0 2 -SKK sp2_sp2_3 C22 C23 N6 C25 0.000 5.0 2 -SKK const_sp2_sp2_1 C26 C25 N6 N7 0.000 5.0 2 -SKK const_15 C25 N6 N7 C27 0.000 10.0 2 -SKK const_14 C28 C27 N7 N6 180.000 10.0 2 +SKK sp3_sp3_1 C10 C11 C12 C13 180.000 10.0 3 +SKK sp3_sp3_2 C11 C12 C13 C14 60.000 10.0 3 +SKK sp3_sp3_3 C12 C13 C14 N2 -60.000 10.0 3 +SKK sp2_sp3_1 O8 C15 C16 N3 120.000 20.0 6 +SKK sp3_sp3_4 C20 C17 C18 H13 180.000 10.0 3 +SKK sp3_sp3_5 C20 C17 C19 H16 60.000 10.0 3 +SKK sp3_sp3_6 C18 C17 C20 N4 60.000 10.0 3 +SKK sp2_sp3_2 C15 N2 C11 C10 -60.000 20.0 6 +SKK sp2_sp3_3 C15 N2 C14 C13 180.000 20.0 6 +SKK sp2_sp2_1 C16 C15 N2 C14 180.000 5.0 2 +SKK sp2_sp2_2 O9 C21 C22 C24 0.000 5.0 2 +SKK sp2_sp2_3 C21 C22 C23 N6 180.000 5.0 1 +SKK sp2_sp2_4 C21 C22 C24 N5 180.000 5.0 1 +SKK const_0 N5 C25 C26 C27 180.000 0.0 1 +SKK const_1 C25 C26 C27 C28 180.000 0.0 1 +SKK sp2_sp3_4 C26 C27 C28 H24 150.000 20.0 6 +SKK sp3_sp3_7 C15 C16 N3 C17 180.000 10.0 3 +SKK sp3_sp3_8 C20 C17 N3 C16 180.000 10.0 3 +SKK sp2_sp3_5 C21 N4 C20 C17 120.000 20.0 6 +SKK sp2_sp2_5 O9 C21 N4 C20 0.000 5.0 2 +SKK sp2_sp2_6 C22 C24 N5 C25 0.000 5.0 1 +SKK sp2_sp2_7 C26 C25 N5 C24 180.000 5.0 1 +SKK sp2_sp2_8 C22 C23 N6 C25 0.000 5.0 1 +SKK const_2 C26 C25 N6 N7 0.000 0.0 1 +SKK const_3 C25 N6 N7 C27 0.000 0.0 1 +SKK const_4 C28 C27 N7 N6 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -289,63 +350,95 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -SKK chir_1 C11 N2 C10 C12 positive -SKK chir_2 C17 N3 C20 C18 both -SKK chir_3 N3 C17 C16 H1 both +SKK chir_1 C11 N2 C10 C12 positive +SKK chir_2 C17 N3 C20 C18 both +SKK chir_3 N3 C17 C16 H1 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -SKK plan-1 C21 0.020 -SKK plan-1 C22 0.020 -SKK plan-1 C23 0.020 -SKK plan-1 C24 0.020 -SKK plan-1 C25 0.020 -SKK plan-1 C26 0.020 -SKK plan-1 C27 0.020 -SKK plan-1 C28 0.020 -SKK plan-1 H21 0.020 -SKK plan-1 H22 0.020 -SKK plan-1 H23 0.020 -SKK plan-1 N5 0.020 -SKK plan-1 N6 0.020 -SKK plan-1 N7 0.020 -SKK plan-2 C11 0.020 -SKK plan-2 C14 0.020 -SKK plan-2 C15 0.020 -SKK plan-2 N2 0.020 -SKK plan-3 C20 0.020 -SKK plan-3 C21 0.020 -SKK plan-3 H3 0.020 -SKK plan-3 N4 0.020 -SKK plan-4 C15 0.020 -SKK plan-4 C16 0.020 -SKK plan-4 N2 0.020 -SKK plan-4 O8 0.020 -SKK plan-5 C21 0.020 -SKK plan-5 C22 0.020 -SKK plan-5 N4 0.020 -SKK plan-5 O9 0.020 +SKK plan-1 C23 0.020 +SKK plan-1 C25 0.020 +SKK plan-1 C26 0.020 +SKK plan-1 C27 0.020 +SKK plan-1 C28 0.020 +SKK plan-1 H23 0.020 +SKK plan-1 N5 0.020 +SKK plan-1 N6 0.020 +SKK plan-1 N7 0.020 +SKK plan-2 C11 0.020 +SKK plan-2 C14 0.020 +SKK plan-2 C15 0.020 +SKK plan-2 N2 0.020 +SKK plan-3 C20 0.020 +SKK plan-3 C21 0.020 +SKK plan-3 H3 0.020 +SKK plan-3 N4 0.020 +SKK plan-4 C15 0.020 +SKK plan-4 C16 0.020 +SKK plan-4 N2 0.020 +SKK plan-4 O8 0.020 +SKK plan-5 C21 0.020 +SKK plan-5 C22 0.020 +SKK plan-5 N4 0.020 +SKK plan-5 O9 0.020 +SKK plan-6 C21 0.020 +SKK plan-6 C22 0.020 +SKK plan-6 C23 0.020 +SKK plan-6 C24 0.020 +SKK plan-7 C22 0.020 +SKK plan-7 C23 0.020 +SKK plan-7 H21 0.020 +SKK plan-7 N6 0.020 +SKK plan-8 C22 0.020 +SKK plan-8 C24 0.020 +SKK plan-8 H22 0.020 +SKK plan-8 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SKK ring-1 N2 NO +SKK ring-1 C11 NO +SKK ring-1 C12 NO +SKK ring-1 C13 NO +SKK ring-1 C14 NO +SKK ring-2 N5 NO +SKK ring-2 N6 NO +SKK ring-2 C22 NO +SKK ring-2 C23 NO +SKK ring-2 C24 NO +SKK ring-2 C25 NO +SKK ring-3 N6 YES +SKK ring-3 N7 YES +SKK ring-3 C25 YES +SKK ring-3 C26 YES +SKK ring-3 C27 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -SKK SMILES ACDLabs 12.01 N#CC3N(C(=O)CNC(C)(C)CNC(=O)c1cn2nc(cc2nc1)C)CCC3 -SKK InChI InChI 1.03 InChI=1S/C19H25N7O2/c1-13-7-16-21-9-14(11-26(16)24-13)18(28)22-12-19(2,3)23-10-17(27)25-6-4-5-15(25)8-20/h7,9,11,15,23H,4-6,10,12H2,1-3H3,(H,22,28)/t15-/m0/s1 -SKK InChIKey InChI 1.03 LDXYBEHACFJIEL-HNNXBMFYSA-N -SKK SMILES_CANONICAL CACTVS 3.385 Cc1cc2ncc(cn2n1)C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N -SKK SMILES CACTVS 3.385 Cc1cc2ncc(cn2n1)C(=O)NCC(C)(C)NCC(=O)N3CCC[CH]3C#N -SKK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 Cc1cc2ncc(cn2n1)C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N -SKK SMILES "OpenEye OEToolkits" 1.7.6 Cc1cc2ncc(cn2n1)C(=O)NCC(C)(C)NCC(=O)N3CCCC3C#N +SKK SMILES ACDLabs 12.01 "N#CC3N(C(=O)CNC(C)(C)CNC(=O)c1cn2nc(cc2nc1)C)CCC3" +SKK InChI InChI 1.03 "InChI=1S/C19H25N7O2/c1-13-7-16-21-9-14(11-26(16)24-13)18(28)22-12-19(2,3)23-10-17(27)25-6-4-5-15(25)8-20/h7,9,11,15,23H,4-6,10,12H2,1-3H3,(H,22,28)/t15-/m0/s1" +SKK InChIKey InChI 1.03 LDXYBEHACFJIEL-HNNXBMFYSA-N +SKK SMILES_CANONICAL CACTVS 3.385 "Cc1cc2ncc(cn2n1)C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N" +SKK SMILES CACTVS 3.385 "Cc1cc2ncc(cn2n1)C(=O)NCC(C)(C)NCC(=O)N3CCC[CH]3C#N" +SKK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc2ncc(cn2n1)C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N" +SKK SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc2ncc(cn2n1)C(=O)NCC(C)(C)NCC(=O)N3CCCC3C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -SKK acedrg 243 "dictionary generator" -SKK acedrg_database 11 "data source" -SKK rdkit 2017.03.2 "Chemoinformatics tool" -SKK refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SKK acedrg 326 "dictionary generator" +SKK acedrg_database 12 "data source" +SKK rdkit 2023.03.3 "Chemoinformatics tool" +SKK servalcat 0.4.120 'optimization tool' diff --git a/s/SL4.cif b/s/SL4.cif index b14a4c083..458a0a68d 100644 --- a/s/SL4.cif +++ b/s/SL4.cif @@ -7,136 +7,194 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -SL4 SL4 5-[[(2~{S})-4-[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]-2-~{tert}-butyl-3-oxidanyl-5-oxidanylidene-2~{H}-pyrrol-1-yl]methyl]-2-fluoranyl-benzenecarbonitrile NON-POLYMER 52 32 . +SL4 SL4 "5-[[(2~{S})-4-[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]-2-~{tert}-butyl-3-oxidanyl-5-oxidanylidene-2~{H}-pyrrol-1-yl]methyl]-2-fluoranyl-benzenecarbonitrile" NON-POLYMER 52 32 . data_comp_SL4 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SL4 C4 C CR5 0 32.109 8.243 8.704 -SL4 C5 C CR5 0 31.842 7.823 9.960 -SL4 C6 C CT 0 30.185 9.167 11.491 -SL4 C11 C CR6 0 36.856 11.412 9.362 -SL4 C7 C CH2 0 32.687 11.338 10.415 -SL4 C8 C CR6 0 34.152 11.376 10.057 -SL4 C9 C CR16 0 34.659 12.347 9.203 -SL4 C10 C CR16 0 36.007 12.372 8.859 -SL4 C12 C CR6 0 36.374 10.422 10.209 -SL4 C13 C CR16 0 35.018 10.406 10.548 -SL4 N2 N NT 0 32.039 10.106 9.971 -SL4 C3 C CR5 0 32.067 9.691 8.672 -SL4 C1 C CH1 0 31.633 9.007 10.874 -SL4 O14 O OH1 0 31.805 6.550 10.420 -SL4 O15 O O 0 32.215 10.425 7.683 -SL4 C16 C CR5 0 32.462 7.425 7.553 -SL4 F17 F F 0 38.171 11.441 9.025 -SL4 C18 C CH3 0 29.889 7.982 12.419 -SL4 C19 C CH3 0 30.127 10.443 12.339 -SL4 C20 C CH3 0 29.094 9.245 10.408 -SL4 S21 S S3 0 32.322 5.565 6.021 -SL4 N22 N NRD5 0 31.664 6.470 7.194 -SL4 C23 C CR56 0 33.738 6.586 5.794 -SL4 C24 C CR56 0 33.671 7.601 6.747 -SL4 C25 C CR16 0 34.671 8.569 6.807 -SL4 C26 C CR16 0 35.721 8.498 5.904 -SL4 C27 C CR16 0 35.776 7.485 4.961 -SL4 C28 C CR16 0 34.785 6.510 4.890 -SL4 O29 O O 0 32.696 4.278 6.508 -SL4 O30 O O 0 31.505 5.563 4.852 -SL4 C31 C CSP 0 37.255 9.414 10.739 -SL4 N32 N NSP 0 37.933 8.581 11.148 -SL4 H1 H H 0 32.230 12.102 10.004 -SL4 H2 H H 0 32.594 11.415 11.386 -SL4 H3 H H 0 34.082 13.008 8.856 -SL4 H4 H H 0 36.339 13.042 8.287 -SL4 H5 H H 0 34.685 9.735 11.123 -SL4 H6 H H 0 32.274 8.946 11.619 -SL4 H7 H H 0 32.216 6.343 11.148 -SL4 H8 H H 0 30.639 7.849 13.024 -SL4 H9 H H 0 29.753 7.176 11.893 -SL4 H10 H H 0 29.086 8.164 12.937 -SL4 H11 H H 0 30.857 10.438 12.983 -SL4 H12 H H 0 29.279 10.482 12.814 -SL4 H13 H H 0 30.209 11.223 11.764 -SL4 H14 H H 0 29.493 9.260 9.524 -SL4 H15 H H 0 28.568 10.054 10.529 -SL4 H16 H H 0 28.505 8.474 10.474 -SL4 H17 H H 0 34.636 9.258 7.448 -SL4 H18 H H 0 36.407 9.147 5.932 -SL4 H19 H H 0 36.500 7.455 4.357 -SL4 H20 H H 0 34.828 5.823 4.246 +SL4 C4 C1 C CR5 0 31.861 8.669 8.750 +SL4 C5 C2 C CR5 0 31.962 7.821 9.825 +SL4 C6 C3 C CT 0 31.064 8.756 12.183 +SL4 C11 C4 C CR6 0 37.557 10.022 9.091 +SL4 C7 C5 C CH2 0 33.799 10.709 11.012 +SL4 C8 C6 C CR6 0 35.132 10.479 10.336 +SL4 C9 C7 C CR16 0 35.537 11.271 9.274 +SL4 C10 C8 C CR16 0 36.754 11.054 8.645 +SL4 C12 C9 C CR6 0 37.182 9.204 10.143 +SL4 C13 C10 C CR16 0 35.955 9.444 10.756 +SL4 N2 N1 N NH0 0 32.757 9.834 10.476 +SL4 C3 C11 C CR5 0 32.196 10.020 9.255 +SL4 C1 C12 C CH1 0 32.245 8.592 11.134 +SL4 O14 O1 O OH1 0 31.888 6.491 9.744 +SL4 O15 O2 O O 0 32.157 11.071 8.621 +SL4 C16 C13 C CR5 0 31.635 8.254 7.382 +SL4 F17 F1 F F 0 38.747 9.802 8.484 +SL4 C18 C14 C CH3 0 30.602 7.362 12.678 +SL4 C19 C15 C CH3 0 31.544 9.546 13.428 +SL4 C20 C16 C CH3 0 29.846 9.492 11.574 +SL4 S21 S1 S S3 0 30.388 7.215 5.545 +SL4 N22 N2 N N20 0 30.737 7.341 7.158 +SL4 C23 C17 C CR56 0 31.646 8.316 5.011 +SL4 C24 C18 C CR56 0 32.239 8.837 6.153 +SL4 C25 C19 C CR16 0 33.298 9.724 6.001 +SL4 C26 C20 C CR16 0 33.688 10.093 4.722 +SL4 C27 C21 C CR16 0 33.060 9.569 3.608 +SL4 C28 C22 C CR16 0 32.017 8.664 3.737 +SL4 O29 O3 O O 0 30.635 5.883 5.098 +SL4 O30 O4 O O 0 29.088 7.743 5.288 +SL4 C31 C23 C CSP 0 38.030 8.134 10.594 +SL4 N32 N3 N NSP 0 38.703 7.282 10.954 +SL4 H1 H1 H H 0 33.898 10.556 11.975 +SL4 H2 H2 H H 0 33.525 11.642 10.884 +SL4 H3 H3 H H 0 34.980 11.974 8.978 +SL4 H4 H4 H H 0 37.030 11.599 7.927 +SL4 H5 H5 H H 0 35.679 8.898 11.476 +SL4 H6 H6 H H 0 33.001 8.149 11.595 +SL4 H7 H7 H H 0 32.037 6.071 10.488 +SL4 H8 H8 H H 0 31.359 6.879 13.065 +SL4 H9 H9 H H 0 30.246 6.845 11.930 +SL4 H10 H10 H H 0 29.906 7.459 13.357 +SL4 H11 H11 H H 0 31.758 10.464 13.178 +SL4 H12 H12 H H 0 32.343 9.124 13.802 +SL4 H13 H13 H H 0 30.844 9.559 14.109 +SL4 H14 H14 H H 0 29.498 8.987 10.815 +SL4 H15 H15 H H 0 30.116 10.380 11.269 +SL4 H16 H16 H H 0 29.141 9.586 12.244 +SL4 H17 H17 H H 0 33.725 10.083 6.745 +SL4 H18 H18 H H 0 34.394 10.707 4.611 +SL4 H19 H19 H H 0 33.343 9.833 2.747 +SL4 H20 H20 H H 0 31.585 8.305 2.980 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SL4 C4 C[5](C[5]C[5,6a]N[5])(C[5]C[5]O)(C[5]N[5]O){1|H<1>,1|S<4>,2|C<3>,2|C<4>} +SL4 C5 C[5](C[5]N[5]CH)(C[5]C[5]2)(OH){1|C<3>,1|C<4>,1|N<2>,1|O<1>} +SL4 C6 C(C[5]C[5]N[5]H)(CH3)3 +SL4 C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|C<3>,2|H<1>} +SL4 C7 C(C[6a]C[6a]2)(N[5]C[5]2)(H)2 +SL4 C8 C[6a](C[6a]C[6a]H)2(CN[5]HH){1|C<2>,1|C<3>,1|H<1>} +SL4 C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|H<1>} +SL4 C10 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>} +SL4 C12 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CN){1|C<3>,1|C<4>,1|H<1>} +SL4 C13 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|F<1>,1|H<1>} +SL4 N2 N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH){1|C<3>,1|O<2>} +SL4 C3 C[5](C[5]C[5]2)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +SL4 C1 C[5](C[5]C[5]O)(N[5]C[5]C)(CC3)(H){1|C<3>,1|O<1>} +SL4 O14 O(C[5]C[5]2)(H) +SL4 O15 O(C[5]C[5]N[5]) +SL4 C16 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(N[5]S[5]){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|C<3>,3|O<1>} +SL4 F17 F(C[6a]C[6a]2) +SL4 C18 C(CC[5]CC)(H)3 +SL4 C19 C(CC[5]CC)(H)3 +SL4 C20 C(CC[5]CC)(H)3 +SL4 S21 S[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(O)2{1|H<1>,3|C<3>} +SL4 N22 N[5](C[5]C[5,6a]C[5])(S[5]C[5,6a]OO){4|C<3>} +SL4 C23 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]OO){2|C<3>,2|H<1>} +SL4 C24 C[5,6a](C[5,6a]C[6a]S[5])(C[5]C[5]N[5])(C[6a]C[6a]H){2|H<1>,2|O<1>,3|C<3>} +SL4 C25 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|S<4>,2|C<3>} +SL4 C26 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +SL4 C27 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +SL4 C28 C[6a](C[5,6a]C[5,6a]S[5])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>,2|O<1>} +SL4 O29 O(S[5]C[5,6a]N[5]O) +SL4 O30 O(S[5]C[5,6a]N[5]O) +SL4 C31 C(C[6a]C[6a]2)(N) +SL4 N32 N(CC[6a]) +SL4 H1 H(CC[6a]N[5]H) +SL4 H2 H(CC[6a]N[5]H) +SL4 H3 H(C[6a]C[6a]2) +SL4 H4 H(C[6a]C[6a]2) +SL4 H5 H(C[6a]C[6a]2) +SL4 H6 H(C[5]C[5]N[5]C) +SL4 H7 H(OC[5]) +SL4 H8 H(CCHH) +SL4 H9 H(CCHH) +SL4 H10 H(CCHH) +SL4 H11 H(CCHH) +SL4 H12 H(CCHH) +SL4 H13 H(CCHH) +SL4 H14 H(CCHH) +SL4 H15 H(CCHH) +SL4 H16 H(CCHH) +SL4 H17 H(C[6a]C[5,6a]C[6a]) +SL4 H18 H(C[6a]C[6a]2) +SL4 H19 H(C[6a]C[6a]2) +SL4 H20 H(C[6a]C[5,6a]C[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd SL4 C27 C28 SINGLE y 1.388 0.0100 1.388 0.0100 -SL4 C23 C28 DOUBLE y 1.380 0.0100 1.380 0.0100 -SL4 C26 C27 DOUBLE y 1.383 0.0103 1.383 0.0103 +SL4 C23 C28 DOUBLE y 1.371 0.0100 1.371 0.0100 +SL4 C26 C27 DOUBLE y 1.384 0.0102 1.384 0.0102 SL4 S21 O30 DOUBLE n 1.426 0.0100 1.426 0.0100 -SL4 S21 C23 SINGLE n 1.764 0.0100 1.764 0.0100 -SL4 C23 C24 SINGLE y 1.389 0.0100 1.389 0.0100 -SL4 C25 C26 SINGLE y 1.385 0.0109 1.385 0.0109 +SL4 S21 C23 SINGLE n 1.758 0.0100 1.758 0.0100 +SL4 C23 C24 SINGLE y 1.386 0.0100 1.386 0.0100 +SL4 C25 C26 SINGLE y 1.387 0.0100 1.387 0.0100 SL4 S21 O29 DOUBLE n 1.426 0.0100 1.426 0.0100 -SL4 S21 N22 SINGLE n 1.628 0.0200 1.628 0.0200 -SL4 C24 C25 DOUBLE y 1.389 0.0100 1.389 0.0100 -SL4 C16 C24 SINGLE n 1.457 0.0110 1.457 0.0110 -SL4 C16 N22 DOUBLE n 1.288 0.0186 1.288 0.0186 -SL4 C4 C16 SINGLE n 1.454 0.0200 1.454 0.0200 -SL4 C3 O15 DOUBLE n 1.240 0.0164 1.240 0.0164 -SL4 C4 C3 SINGLE n 1.445 0.0200 1.445 0.0200 -SL4 C4 C5 DOUBLE n 1.348 0.0200 1.348 0.0200 -SL4 N2 C3 SINGLE n 1.358 0.0200 1.358 0.0200 -SL4 C5 O14 SINGLE n 1.353 0.0200 1.353 0.0200 -SL4 C5 C1 SINGLE n 1.502 0.0191 1.502 0.0191 -SL4 C9 C10 SINGLE y 1.386 0.0101 1.386 0.0101 -SL4 C8 C9 DOUBLE y 1.384 0.0106 1.384 0.0106 -SL4 N2 C1 SINGLE n 1.469 0.0200 1.469 0.0200 -SL4 C7 N2 SINGLE n 1.459 0.0100 1.459 0.0100 -SL4 C11 C10 DOUBLE y 1.371 0.0100 1.371 0.0100 -SL4 C6 C20 SINGLE n 1.531 0.0100 1.531 0.0100 -SL4 C6 C1 SINGLE n 1.566 0.0131 1.566 0.0131 -SL4 C7 C8 SINGLE n 1.508 0.0100 1.508 0.0100 -SL4 C8 C13 SINGLE y 1.388 0.0100 1.388 0.0100 -SL4 C6 C18 SINGLE n 1.531 0.0100 1.531 0.0100 -SL4 C6 C19 SINGLE n 1.531 0.0100 1.531 0.0100 -SL4 C11 F17 SINGLE n 1.357 0.0122 1.357 0.0122 +SL4 S21 N22 SINGLE n 1.661 0.0200 1.661 0.0200 +SL4 C24 C25 DOUBLE y 1.388 0.0100 1.388 0.0100 +SL4 C16 C24 SINGLE n 1.478 0.0122 1.478 0.0122 +SL4 C16 N22 DOUBLE n 1.295 0.0139 1.295 0.0139 +SL4 C4 C16 SINGLE n 1.431 0.0200 1.431 0.0200 +SL4 C3 O15 DOUBLE n 1.225 0.0175 1.225 0.0175 +SL4 C4 C3 SINGLE n 1.477 0.0200 1.477 0.0200 +SL4 C4 C5 DOUBLE n 1.361 0.0200 1.361 0.0200 +SL4 N2 C3 SINGLE n 1.352 0.0158 1.352 0.0158 +SL4 C5 O14 SINGLE n 1.319 0.0199 1.319 0.0199 +SL4 C5 C1 SINGLE n 1.508 0.0195 1.508 0.0195 +SL4 C9 C10 SINGLE y 1.387 0.0108 1.387 0.0108 +SL4 C8 C9 DOUBLE y 1.384 0.0115 1.384 0.0115 +SL4 N2 C1 SINGLE n 1.466 0.0164 1.466 0.0164 +SL4 C7 N2 SINGLE n 1.457 0.0100 1.457 0.0100 +SL4 C11 C10 DOUBLE y 1.382 0.0181 1.382 0.0181 +SL4 C6 C20 SINGLE n 1.529 0.0129 1.529 0.0129 +SL4 C6 C1 SINGLE n 1.555 0.0116 1.555 0.0116 +SL4 C7 C8 SINGLE n 1.511 0.0100 1.511 0.0100 +SL4 C8 C13 SINGLE y 1.387 0.0100 1.387 0.0100 +SL4 C6 C18 SINGLE n 1.529 0.0129 1.529 0.0129 +SL4 C6 C19 SINGLE n 1.529 0.0129 1.529 0.0129 +SL4 C11 F17 SINGLE n 1.355 0.0153 1.355 0.0153 SL4 C11 C12 SINGLE y 1.385 0.0100 1.385 0.0100 -SL4 C12 C13 DOUBLE y 1.396 0.0117 1.396 0.0117 -SL4 C12 C31 SINGLE n 1.440 0.0102 1.440 0.0102 -SL4 C31 N32 TRIPLE n 1.149 0.0200 1.149 0.0200 -SL4 C7 H1 SINGLE n 1.089 0.0100 0.980 0.0167 -SL4 C7 H2 SINGLE n 1.089 0.0100 0.980 0.0167 -SL4 C9 H3 SINGLE n 1.082 0.0130 0.943 0.0173 -SL4 C10 H4 SINGLE n 1.082 0.0130 0.941 0.0159 -SL4 C13 H5 SINGLE n 1.082 0.0130 0.944 0.0123 -SL4 C1 H6 SINGLE n 1.089 0.0100 0.985 0.0100 -SL4 O14 H7 SINGLE n 0.966 0.0059 0.861 0.0200 -SL4 C18 H8 SINGLE n 1.089 0.0100 0.973 0.0146 -SL4 C18 H9 SINGLE n 1.089 0.0100 0.973 0.0146 -SL4 C18 H10 SINGLE n 1.089 0.0100 0.973 0.0146 -SL4 C19 H11 SINGLE n 1.089 0.0100 0.973 0.0146 -SL4 C19 H12 SINGLE n 1.089 0.0100 0.973 0.0146 -SL4 C19 H13 SINGLE n 1.089 0.0100 0.973 0.0146 -SL4 C20 H14 SINGLE n 1.089 0.0100 0.973 0.0146 -SL4 C20 H15 SINGLE n 1.089 0.0100 0.973 0.0146 -SL4 C20 H16 SINGLE n 1.089 0.0100 0.973 0.0146 -SL4 C25 H17 SINGLE n 1.082 0.0130 0.943 0.0183 -SL4 C26 H18 SINGLE n 1.082 0.0130 0.944 0.0187 -SL4 C27 H19 SINGLE n 1.082 0.0130 0.943 0.0200 -SL4 C28 H20 SINGLE n 1.082 0.0130 0.943 0.0200 +SL4 C12 C13 DOUBLE y 1.393 0.0101 1.393 0.0101 +SL4 C12 C31 SINGLE n 1.438 0.0100 1.438 0.0100 +SL4 C31 N32 TRIPLE n 1.143 0.0104 1.143 0.0104 +SL4 C7 H1 SINGLE n 1.092 0.0100 0.980 0.0134 +SL4 C7 H2 SINGLE n 1.092 0.0100 0.980 0.0134 +SL4 C9 H3 SINGLE n 1.085 0.0150 0.944 0.0143 +SL4 C10 H4 SINGLE n 1.085 0.0150 0.942 0.0164 +SL4 C13 H5 SINGLE n 1.085 0.0150 0.945 0.0132 +SL4 C1 H6 SINGLE n 1.092 0.0100 0.988 0.0150 +SL4 O14 H7 SINGLE n 0.966 0.0059 0.868 0.0200 +SL4 C18 H8 SINGLE n 1.092 0.0100 0.975 0.0146 +SL4 C18 H9 SINGLE n 1.092 0.0100 0.975 0.0146 +SL4 C18 H10 SINGLE n 1.092 0.0100 0.975 0.0146 +SL4 C19 H11 SINGLE n 1.092 0.0100 0.975 0.0146 +SL4 C19 H12 SINGLE n 1.092 0.0100 0.975 0.0146 +SL4 C19 H13 SINGLE n 1.092 0.0100 0.975 0.0146 +SL4 C20 H14 SINGLE n 1.092 0.0100 0.975 0.0146 +SL4 C20 H15 SINGLE n 1.092 0.0100 0.975 0.0146 +SL4 C20 H16 SINGLE n 1.092 0.0100 0.975 0.0146 +SL4 C25 H17 SINGLE n 1.085 0.0150 0.930 0.0100 +SL4 C26 H18 SINGLE n 1.085 0.0150 0.943 0.0196 +SL4 C27 H19 SINGLE n 1.085 0.0150 0.944 0.0200 +SL4 C28 H20 SINGLE n 1.085 0.0150 0.943 0.0200 loop_ _chem_comp_angle.comp_id @@ -145,102 +203,102 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SL4 C16 C4 C3 124.022 3.00 -SL4 C16 C4 C5 127.230 2.99 -SL4 C3 C4 C5 108.749 3.00 -SL4 C4 C5 O14 128.474 3.00 -SL4 C4 C5 C1 112.669 2.72 -SL4 O14 C5 C1 118.858 3.00 -SL4 C20 C6 C1 110.143 1.50 -SL4 C20 C6 C18 109.200 1.50 -SL4 C20 C6 C19 109.200 1.50 -SL4 C1 C6 C18 110.143 1.50 -SL4 C1 C6 C19 110.143 1.50 -SL4 C18 C6 C19 109.200 1.50 -SL4 C10 C11 F17 119.790 1.50 -SL4 C10 C11 C12 119.983 1.50 -SL4 F17 C11 C12 120.226 1.50 -SL4 N2 C7 C8 113.273 1.50 -SL4 N2 C7 H1 108.830 1.50 -SL4 N2 C7 H2 108.830 1.50 -SL4 C8 C7 H1 109.085 1.50 -SL4 C8 C7 H2 109.085 1.50 -SL4 H1 C7 H2 107.959 1.50 -SL4 C9 C8 C7 120.551 1.50 -SL4 C9 C8 C13 119.122 1.50 -SL4 C7 C8 C13 120.327 1.50 -SL4 C10 C9 C8 120.956 1.50 -SL4 C10 C9 H3 119.451 1.50 -SL4 C8 C9 H3 119.593 1.50 -SL4 C9 C10 C11 118.692 1.50 -SL4 C9 C10 H4 120.762 1.50 -SL4 C11 C10 H4 120.546 1.50 -SL4 C11 C12 C13 119.912 1.50 -SL4 C11 C12 C31 120.370 1.50 -SL4 C13 C12 C31 119.718 1.50 -SL4 C8 C13 C12 121.335 1.50 -SL4 C8 C13 H5 119.180 1.50 -SL4 C12 C13 H5 119.485 1.50 -SL4 C3 N2 C1 110.942 1.50 -SL4 C3 N2 C7 121.947 1.50 -SL4 C1 N2 C7 116.441 3.00 -SL4 O15 C3 C4 127.582 1.62 -SL4 O15 C3 N2 125.081 2.11 -SL4 C4 C3 N2 107.337 2.39 -SL4 C5 C1 N2 102.310 1.50 -SL4 C5 C1 C6 111.539 2.78 -SL4 C5 C1 H6 108.909 1.50 -SL4 N2 C1 C6 111.633 2.37 -SL4 N2 C1 H6 109.560 1.50 -SL4 C6 C1 H6 108.325 1.50 -SL4 C5 O14 H7 120.000 3.00 -SL4 C24 C16 N22 112.382 2.70 -SL4 C24 C16 C4 126.637 3.00 -SL4 N22 C16 C4 120.981 2.67 -SL4 C6 C18 H8 109.536 1.50 -SL4 C6 C18 H9 109.536 1.50 -SL4 C6 C18 H10 109.536 1.50 -SL4 H8 C18 H9 109.426 1.50 -SL4 H8 C18 H10 109.426 1.50 -SL4 H9 C18 H10 109.426 1.50 -SL4 C6 C19 H11 109.536 1.50 -SL4 C6 C19 H12 109.536 1.50 -SL4 C6 C19 H13 109.536 1.50 -SL4 H11 C19 H12 109.426 1.50 -SL4 H11 C19 H13 109.426 1.50 -SL4 H12 C19 H13 109.426 1.50 -SL4 C6 C20 H14 109.536 1.50 -SL4 C6 C20 H15 109.536 1.50 -SL4 C6 C20 H16 109.536 1.50 -SL4 H14 C20 H15 109.426 1.50 -SL4 H14 C20 H16 109.426 1.50 -SL4 H15 C20 H16 109.426 1.50 -SL4 O30 S21 C23 110.817 1.50 -SL4 O30 S21 O29 115.375 1.50 -SL4 O30 S21 N22 111.195 2.47 -SL4 C23 S21 O29 110.817 1.50 -SL4 C23 S21 N22 97.161 1.50 -SL4 O29 S21 N22 111.195 2.47 -SL4 S21 N22 C16 110.781 1.50 -SL4 C28 C23 S21 131.366 1.50 -SL4 C28 C23 C24 120.659 1.50 -SL4 S21 C23 C24 107.975 1.50 -SL4 C23 C24 C25 120.788 1.50 -SL4 C23 C24 C16 108.141 2.02 -SL4 C25 C24 C16 131.071 1.50 -SL4 C26 C25 C24 118.926 1.50 -SL4 C26 C25 H17 120.577 1.50 -SL4 C24 C25 H17 120.497 1.50 -SL4 C27 C26 C25 121.237 1.50 -SL4 C27 C26 H18 119.341 1.50 -SL4 C25 C26 H18 119.422 1.50 -SL4 C28 C27 C26 121.345 1.50 -SL4 C28 C27 H19 119.351 1.50 -SL4 C26 C27 H19 119.304 1.50 -SL4 C27 C28 C23 117.045 1.50 -SL4 C27 C28 H20 121.243 1.50 -SL4 C23 C28 H20 121.712 1.50 -SL4 C12 C31 N32 177.968 1.50 +SL4 C16 C4 C3 126.347 3.00 +SL4 C16 C4 C5 127.223 3.00 +SL4 C3 C4 C5 106.430 3.00 +SL4 C4 C5 O14 130.258 3.00 +SL4 C4 C5 C1 110.478 3.00 +SL4 O14 C5 C1 119.264 3.00 +SL4 C20 C6 C1 109.430 1.50 +SL4 C20 C6 C18 109.134 1.50 +SL4 C20 C6 C19 109.134 1.50 +SL4 C1 C6 C18 109.430 1.50 +SL4 C1 C6 C19 109.430 1.50 +SL4 C18 C6 C19 109.134 1.50 +SL4 C10 C11 F17 119.082 1.50 +SL4 C10 C11 C12 122.132 1.50 +SL4 F17 C11 C12 118.786 1.50 +SL4 N2 C7 C8 113.043 1.50 +SL4 N2 C7 H1 108.833 1.50 +SL4 N2 C7 H2 108.833 1.50 +SL4 C8 C7 H1 109.041 1.50 +SL4 C8 C7 H2 109.041 1.50 +SL4 H1 C7 H2 107.948 1.50 +SL4 C9 C8 C7 120.421 1.99 +SL4 C9 C8 C13 119.029 1.50 +SL4 C7 C8 C13 120.550 1.79 +SL4 C10 C9 C8 120.787 1.50 +SL4 C10 C9 H3 119.509 1.50 +SL4 C8 C9 H3 119.704 1.50 +SL4 C9 C10 C11 118.619 1.50 +SL4 C9 C10 H4 120.810 1.50 +SL4 C11 C10 H4 120.571 1.50 +SL4 C11 C12 C13 118.211 1.50 +SL4 C11 C12 C31 121.119 1.50 +SL4 C13 C12 C31 120.669 1.50 +SL4 C8 C13 C12 121.221 1.50 +SL4 C8 C13 H5 119.240 1.50 +SL4 C12 C13 H5 119.539 1.50 +SL4 C3 N2 C1 112.912 2.64 +SL4 C3 N2 C7 124.358 1.50 +SL4 C1 N2 C7 122.730 1.83 +SL4 O15 C3 C4 127.119 2.90 +SL4 O15 C3 N2 125.350 2.89 +SL4 C4 C3 N2 107.531 3.00 +SL4 C5 C1 N2 101.622 2.33 +SL4 C5 C1 C6 111.549 3.00 +SL4 C5 C1 H6 109.518 1.50 +SL4 N2 C1 C6 113.425 1.50 +SL4 N2 C1 H6 109.399 1.50 +SL4 C6 C1 H6 108.784 1.50 +SL4 C5 O14 H7 109.725 3.00 +SL4 C24 C16 N22 112.949 1.50 +SL4 C24 C16 C4 125.423 3.00 +SL4 N22 C16 C4 121.628 3.00 +SL4 C6 C18 H8 109.543 1.50 +SL4 C6 C18 H9 109.543 1.50 +SL4 C6 C18 H10 109.543 1.50 +SL4 H8 C18 H9 109.386 1.50 +SL4 H8 C18 H10 109.386 1.50 +SL4 H9 C18 H10 109.386 1.50 +SL4 C6 C19 H11 109.543 1.50 +SL4 C6 C19 H12 109.543 1.50 +SL4 C6 C19 H13 109.543 1.50 +SL4 H11 C19 H12 109.386 1.50 +SL4 H11 C19 H13 109.386 1.50 +SL4 H12 C19 H13 109.386 1.50 +SL4 C6 C20 H14 109.543 1.50 +SL4 C6 C20 H15 109.543 1.50 +SL4 C6 C20 H16 109.543 1.50 +SL4 H14 C20 H15 109.386 1.50 +SL4 H14 C20 H16 109.386 1.50 +SL4 H15 C20 H16 109.386 1.50 +SL4 O30 S21 C23 110.868 1.50 +SL4 O30 S21 O29 115.703 2.15 +SL4 O30 S21 N22 109.223 2.35 +SL4 C23 S21 O29 110.868 1.50 +SL4 C23 S21 N22 96.139 1.50 +SL4 O29 S21 N22 109.223 2.35 +SL4 S21 N22 C16 110.506 1.50 +SL4 C28 C23 S21 129.924 1.50 +SL4 C28 C23 C24 123.100 1.50 +SL4 S21 C23 C24 106.975 1.50 +SL4 C23 C24 C25 119.269 1.50 +SL4 C23 C24 C16 107.753 3.00 +SL4 C25 C24 C16 132.978 2.72 +SL4 C26 C25 C24 118.444 1.50 +SL4 C26 C25 H17 120.809 1.50 +SL4 C24 C25 H17 120.747 1.50 +SL4 C27 C26 C25 121.051 1.50 +SL4 C27 C26 H18 119.443 1.50 +SL4 C25 C26 H18 119.506 1.50 +SL4 C28 C27 C26 121.122 1.50 +SL4 C28 C27 H19 119.446 1.50 +SL4 C26 C27 H19 119.432 1.50 +SL4 C27 C28 C23 117.014 1.50 +SL4 C27 C28 H20 121.269 1.50 +SL4 C23 C28 H20 121.717 1.50 +SL4 C12 C31 N32 180.000 3.00 loop_ _chem_comp_tor.comp_id @@ -252,36 +310,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -SL4 sp2_sp2_22 C16 C4 C5 O14 0.000 5.0 2 -SL4 sp2_sp2_8 O15 C3 C4 C16 0.000 5.0 2 -SL4 sp2_sp2_15 C24 C16 C4 C3 180.000 5.0 2 -SL4 sp2_sp2_12 O15 C3 N2 C7 0.000 5.0 2 -SL4 sp2_sp3_14 C7 N2 C1 C6 -60.000 10.0 6 -SL4 sp2_sp2_13 C24 C16 N22 S21 0.000 5.0 2 -SL4 sp2_sp2_1 N22 C16 C24 C23 0.000 5.0 2 -SL4 sp2_sp3_20 O14 C5 C1 C6 -60.000 10.0 6 -SL4 sp2_sp2_23 C4 C5 O14 H7 180.000 5.0 2 -SL4 sp2_sp3_9 C16 N22 S21 O30 -120.000 10.0 6 -SL4 sp2_sp3_5 C28 C23 S21 O30 -60.000 10.0 6 -SL4 const_21 C28 C23 C24 C25 0.000 10.0 2 -SL4 const_27 S21 C23 C28 C27 180.000 10.0 2 -SL4 const_41 C23 C24 C25 C26 0.000 10.0 2 -SL4 const_37 C24 C25 C26 C27 0.000 10.0 2 -SL4 const_33 C25 C26 C27 C28 0.000 10.0 2 -SL4 const_29 C26 C27 C28 C23 0.000 10.0 2 -SL4 sp3_sp3_11 C5 C1 C6 C20 -60.000 10.0 3 -SL4 sp3_sp3_19 H8 C18 C6 C20 180.000 10.0 3 -SL4 sp3_sp3_29 H11 C19 C6 C20 -60.000 10.0 3 -SL4 sp3_sp3_2 H14 C20 C6 C18 -60.000 10.0 3 -SL4 const_sp2_sp2_2 C9 C10 C11 F17 180.000 5.0 2 -SL4 const_48 F17 C11 C12 C31 0.000 10.0 2 -SL4 sp2_sp3_23 C3 N2 C7 C8 -90.000 10.0 6 -SL4 sp2_sp3_29 C9 C8 C7 N2 -90.000 10.0 6 -SL4 const_11 C7 C8 C9 C10 180.000 10.0 2 -SL4 const_14 C12 C13 C8 C7 180.000 10.0 2 -SL4 const_sp2_sp2_5 C11 C10 C9 C8 0.000 5.0 2 -SL4 other_tor_1 N32 C31 C12 C11 90.000 10.0 1 -SL4 const_19 C31 C12 C13 C8 180.000 10.0 2 +SL4 sp2_sp2_1 C16 C4 C5 O14 0.000 5.0 1 +SL4 sp2_sp2_2 O15 C3 C4 C16 0.000 5.0 1 +SL4 sp2_sp2_3 C24 C16 C4 C3 180.000 5.0 2 +SL4 sp2_sp2_4 O15 C3 N2 C7 0.000 5.0 1 +SL4 sp2_sp3_1 C7 N2 C1 C6 -60.000 20.0 6 +SL4 sp2_sp2_5 C24 C16 N22 S21 0.000 5.0 1 +SL4 sp2_sp2_6 N22 C16 C24 C23 0.000 5.0 1 +SL4 sp2_sp3_2 O14 C5 C1 C6 -60.000 20.0 6 +SL4 sp2_sp2_7 C4 C5 O14 H7 180.000 5.0 2 +SL4 sp2_sp3_3 C16 N22 S21 O30 -120.000 20.0 6 +SL4 sp2_sp3_4 C28 C23 S21 O30 -60.000 20.0 6 +SL4 const_0 C28 C23 C24 C25 0.000 0.0 1 +SL4 const_1 S21 C23 C28 C27 180.000 0.0 1 +SL4 const_2 C23 C24 C25 C26 0.000 0.0 1 +SL4 const_3 C24 C25 C26 C27 0.000 0.0 1 +SL4 const_4 C25 C26 C27 C28 0.000 0.0 1 +SL4 const_5 C26 C27 C28 C23 0.000 0.0 1 +SL4 sp3_sp3_1 C5 C1 C6 C20 -60.000 10.0 3 +SL4 sp3_sp3_2 H8 C18 C6 C20 180.000 10.0 3 +SL4 sp3_sp3_3 H11 C19 C6 C20 -60.000 10.0 3 +SL4 sp3_sp3_4 H14 C20 C6 C18 -60.000 10.0 3 +SL4 const_6 C9 C10 C11 F17 180.000 0.0 1 +SL4 const_7 F17 C11 C12 C31 0.000 0.0 1 +SL4 sp2_sp3_5 C3 N2 C7 C8 -90.000 20.0 6 +SL4 sp2_sp3_6 C9 C8 C7 N2 -90.000 20.0 6 +SL4 const_8 C7 C8 C9 C10 180.000 0.0 1 +SL4 const_9 C12 C13 C8 C7 180.000 0.0 1 +SL4 const_10 C11 C10 C9 C8 0.000 0.0 1 +SL4 const_11 C31 C12 C13 C8 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -291,8 +348,8 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -SL4 chir_1 C6 C1 C20 C18 both -SL4 chir_2 C1 N2 C5 C6 positive +SL4 chir_1 C1 N2 C5 C6 positive +SL4 chir_2 C6 C1 C20 C18 both SL4 chir_3 S21 O30 O29 N22 both loop_ @@ -317,29 +374,61 @@ SL4 plan-2 C11 0.020 SL4 plan-2 C12 0.020 SL4 plan-2 C13 0.020 SL4 plan-2 C31 0.020 -SL4 plan-2 C7 0.020 -SL4 plan-2 C8 0.020 -SL4 plan-2 C9 0.020 +SL4 plan-2 C7 0.020 +SL4 plan-2 C8 0.020 +SL4 plan-2 C9 0.020 SL4 plan-2 F17 0.020 -SL4 plan-2 H3 0.020 -SL4 plan-2 H4 0.020 -SL4 plan-2 H5 0.020 +SL4 plan-2 H3 0.020 +SL4 plan-2 H4 0.020 +SL4 plan-2 H5 0.020 SL4 plan-3 C16 0.020 -SL4 plan-3 C3 0.020 -SL4 plan-3 C4 0.020 -SL4 plan-3 C5 0.020 -SL4 plan-4 C1 0.020 -SL4 plan-4 C4 0.020 -SL4 plan-4 C5 0.020 +SL4 plan-3 C3 0.020 +SL4 plan-3 C4 0.020 +SL4 plan-3 C5 0.020 +SL4 plan-4 C1 0.020 +SL4 plan-4 C4 0.020 +SL4 plan-4 C5 0.020 SL4 plan-4 O14 0.020 -SL4 plan-5 C3 0.020 -SL4 plan-5 C4 0.020 -SL4 plan-5 N2 0.020 -SL4 plan-5 O15 0.020 -SL4 plan-6 C16 0.020 -SL4 plan-6 C24 0.020 -SL4 plan-6 C4 0.020 -SL4 plan-6 N22 0.020 +SL4 plan-5 C1 0.020 +SL4 plan-5 C3 0.020 +SL4 plan-5 C7 0.020 +SL4 plan-5 N2 0.020 +SL4 plan-6 C3 0.020 +SL4 plan-6 C4 0.020 +SL4 plan-6 N2 0.020 +SL4 plan-6 O15 0.020 +SL4 plan-7 C16 0.020 +SL4 plan-7 C24 0.020 +SL4 plan-7 C4 0.020 +SL4 plan-7 N22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SL4 ring-1 C4 NO +SL4 ring-1 C5 NO +SL4 ring-1 N2 NO +SL4 ring-1 C3 NO +SL4 ring-1 C1 NO +SL4 ring-2 C16 NO +SL4 ring-2 S21 NO +SL4 ring-2 N22 NO +SL4 ring-2 C23 NO +SL4 ring-2 C24 NO +SL4 ring-3 C23 YES +SL4 ring-3 C24 YES +SL4 ring-3 C25 YES +SL4 ring-3 C26 YES +SL4 ring-3 C27 YES +SL4 ring-3 C28 YES +SL4 ring-4 C11 YES +SL4 ring-4 C8 YES +SL4 ring-4 C9 YES +SL4 ring-4 C10 YES +SL4 ring-4 C12 YES +SL4 ring-4 C13 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -347,19 +436,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -SL4 InChI InChI 1.03 InChI=1S/C23H20FN3O4S/c1-23(2,3)21-20(28)18(19-15-6-4-5-7-17(15)32(30,31)26-19)22(29)27(21)12-13-8-9-16(24)14(10-13)11-25/h4-10,21,28H,12H2,1-3H3/t21-/m1/s1 -SL4 InChIKey InChI 1.03 AYAOVCPFNMGVER-OAQYLSRUSA-N -SL4 SMILES_CANONICAL CACTVS 3.385 CC(C)(C)[C@@H]1N(Cc2ccc(F)c(c2)C#N)C(=O)C(=C1O)C3=N[S](=O)(=O)c4ccccc34 -SL4 SMILES CACTVS 3.385 CC(C)(C)[CH]1N(Cc2ccc(F)c(c2)C#N)C(=O)C(=C1O)C3=N[S](=O)(=O)c4ccccc34 -SL4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC(C)(C)[C@H]1C(=C(C(=O)N1Cc2ccc(c(c2)C#N)F)C3=NS(=O)(=O)c4c3cccc4)O -SL4 SMILES "OpenEye OEToolkits" 2.0.7 CC(C)(C)C1C(=C(C(=O)N1Cc2ccc(c(c2)C#N)F)C3=NS(=O)(=O)c4c3cccc4)O +SL4 InChI InChI 1.03 "InChI=1S/C23H20FN3O4S/c1-23(2,3)21-20(28)18(19-15-6-4-5-7-17(15)32(30,31)26-19)22(29)27(21)12-13-8-9-16(24)14(10-13)11-25/h4-10,21,28H,12H2,1-3H3/t21-/m1/s1" +SL4 InChIKey InChI 1.03 AYAOVCPFNMGVER-OAQYLSRUSA-N +SL4 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)[C@@H]1N(Cc2ccc(F)c(c2)C#N)C(=O)C(=C1O)C3=N[S](=O)(=O)c4ccccc34" +SL4 SMILES CACTVS 3.385 "CC(C)(C)[CH]1N(Cc2ccc(F)c(c2)C#N)C(=O)C(=C1O)C3=N[S](=O)(=O)c4ccccc34" +SL4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)[C@H]1C(=C(C(=O)N1Cc2ccc(c(c2)C#N)F)C3=NS(=O)(=O)c4c3cccc4)O" +SL4 SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C)C1C(=C(C(=O)N1Cc2ccc(c(c2)C#N)F)C3=NS(=O)(=O)c4c3cccc4)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -SL4 acedrg 243 "dictionary generator" -SL4 acedrg_database 11 "data source" -SL4 rdkit 2017.03.2 "Chemoinformatics tool" -SL4 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SL4 acedrg 326 "dictionary generator" +SL4 acedrg_database 12 "data source" +SL4 rdkit 2023.03.3 "Chemoinformatics tool" +SL4 servalcat 0.4.120 'optimization tool' diff --git a/s/SLK.cif b/s/SLK.cif index 3a0932c7d..842403f52 100644 --- a/s/SLK.cif +++ b/s/SLK.cif @@ -7,133 +7,190 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -SLK SLK ~{N}-[3-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]-4-fluoranyl-phenyl]-5-cyano-3-methyl-pyridine-2-carboxamide NON-POLYMER 51 32 . +SLK SLK "~{N}-[3-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]-4-fluoranyl-phenyl]-5-cyano-3-methyl-pyridine-2-carboxamide" NON-POLYMER 51 32 . data_comp_SLK loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SLK C1 C CR6 0 29.957 75.525 19.796 -SLK C2 C CR16 0 31.073 76.092 20.399 -SLK C3 C CR16 0 31.892 75.318 21.207 -SLK C11 C CH2 0 31.201 70.971 20.462 -SLK C12 C CH3 0 29.964 71.620 22.533 -SLK C14 C CT 0 29.927 70.572 18.410 -SLK C15 C CT 0 29.987 69.068 18.131 -SLK C16 C CR6 0 28.729 70.952 19.270 -SLK C21 C CH3 0 29.888 71.372 17.110 -SLK C22 C CR6 0 26.666 79.489 16.049 -SLK C23 C CR16 0 27.568 80.153 16.883 -SLK C24 C CR6 0 28.132 79.487 17.972 -SLK C25 C CR6 0 27.756 78.138 18.186 -SLK C27 C CR16 0 26.354 78.159 16.338 -SLK C28 C CSP 0 26.056 80.133 14.914 -SLK C29 C C 0 28.320 77.350 19.339 -SLK C4 C CR6 0 31.577 73.990 21.397 -SLK C5 C CR6 0 30.462 73.385 20.805 -SLK C6 C CR16 0 29.649 74.182 19.993 -SLK F7 F F 0 32.410 73.281 22.193 -SLK N8 N NH1 0 29.124 76.322 18.971 -SLK C9 C CT 0 30.132 71.896 21.032 -SLK N10 N NRD6 0 28.835 71.510 20.432 -SLK O13 O O2 0 31.182 70.958 19.025 -SLK N17 N NH2 0 27.446 70.694 18.787 -SLK F18 F F 0 31.118 68.717 17.510 -SLK F19 F F 0 29.920 68.341 19.251 -SLK F20 F F 0 28.979 68.661 17.352 -SLK N26 N NRD6 0 26.886 77.498 17.383 -SLK O30 O O 0 28.041 77.652 20.497 -SLK C31 C CH3 0 29.107 80.208 18.871 -SLK N32 N NSP 0 25.534 80.634 14.022 -SLK H1 H H 0 31.273 76.999 20.260 -SLK H2 H H 0 32.650 75.691 21.621 -SLK H3 H H 0 32.082 71.261 20.764 -SLK H4 H H 0 31.053 70.065 20.798 -SLK H5 H H 0 29.550 72.384 22.960 -SLK H6 H H 0 30.829 71.457 22.934 -SLK H7 H H 0 29.404 70.840 22.661 -SLK H8 H H 0 29.079 71.158 16.616 -SLK H9 H H 0 30.665 71.155 16.568 -SLK H10 H H 0 29.896 72.322 17.316 -SLK H11 H H 0 27.798 81.053 16.713 -SLK H12 H H 0 25.744 77.704 15.778 -SLK H13 H H 0 28.895 73.820 19.580 -SLK H14 H H 0 29.125 76.120 18.117 -SLK H15 H H 0 26.742 70.894 19.273 -SLK H16 H H 0 27.327 70.342 17.992 -SLK H17 H H 0 29.962 79.747 18.864 -SLK H18 H H 0 28.764 80.226 19.779 -SLK H19 H H 0 29.236 81.120 18.562 +SLK C1 C1 C CR6 0 29.943 75.594 20.045 +SLK C2 C2 C CR16 0 31.150 76.048 20.568 +SLK C3 C3 C CR16 0 31.977 75.197 21.264 +SLK C11 C4 C CH2 0 31.069 70.807 20.614 +SLK C12 C5 C CH3 0 29.628 71.669 22.521 +SLK C14 C6 C CT 0 30.021 70.513 18.391 +SLK C15 C7 C CT 0 30.009 69.015 18.004 +SLK C16 C8 C CR6 0 28.764 70.959 19.140 +SLK C21 C9 C CH3 0 30.267 71.413 17.182 +SLK C22 C10 C CR6 0 26.507 79.219 16.118 +SLK C23 C11 C CR16 0 27.227 80.154 16.854 +SLK C24 C12 C CR6 0 28.034 79.755 17.916 +SLK C25 C13 C CR6 0 28.111 78.380 18.201 +SLK C27 C14 C CR16 0 26.633 77.880 16.488 +SLK C28 C15 C CSP 0 25.659 79.601 15.015 +SLK C29 C16 C C 0 28.933 77.800 19.333 +SLK C4 C17 C CR6 0 31.612 73.880 21.403 +SLK C5 C18 C CR6 0 30.432 73.353 20.866 +SLK C6 C19 C CR16 0 29.610 74.244 20.164 +SLK F7 F1 F F 0 32.470 73.097 22.100 +SLK N8 N1 N NH1 0 29.075 76.444 19.296 +SLK C9 C20 C CT 0 30.033 71.860 21.051 +SLK N10 N2 N N20 0 28.819 71.527 20.295 +SLK O13 O1 O O2 0 31.216 70.739 19.191 +SLK N17 N3 N NH2 0 27.552 70.771 18.628 +SLK F18 F2 F F 0 31.187 68.608 17.522 +SLK F19 F3 F F 0 29.735 68.236 19.054 +SLK F20 F4 F F 0 29.090 68.737 17.075 +SLK N26 N4 N N20 0 27.401 77.475 17.498 +SLK O30 O2 O O 0 29.398 78.504 20.221 +SLK C31 C21 C CH3 0 28.793 80.827 18.660 +SLK N32 N5 N NSP 0 24.988 79.905 14.141 +SLK H1 H1 H H 0 31.396 76.949 20.472 +SLK H2 H2 H H 0 32.780 75.507 21.636 +SLK H3 H3 H H 0 31.937 71.011 21.016 +SLK H4 H4 H H 0 30.791 69.919 20.945 +SLK H5 H5 H H 0 30.395 71.821 23.094 +SLK H6 H6 H H 0 29.297 70.766 22.656 +SLK H7 H7 H H 0 28.929 72.303 22.746 +SLK H8 H8 H H 0 30.284 72.339 17.467 +SLK H9 H9 H H 0 29.556 71.288 16.534 +SLK H10 H10 H H 0 31.118 71.186 16.774 +SLK H11 H11 H H 0 27.170 81.071 16.633 +SLK H12 H12 H H 0 26.153 77.227 16.004 +SLK H13 H13 H H 0 28.801 73.944 19.803 +SLK H14 H14 H H 0 28.557 76.038 18.717 +SLK H15 H15 H H 0 26.836 71.022 19.071 +SLK H16 H16 H H 0 27.433 70.404 17.839 +SLK H17 H17 H H 0 28.441 80.907 19.562 +SLK H18 H18 H H 0 28.712 81.688 18.216 +SLK H19 H19 H H 0 29.735 80.590 18.703 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SLK C1 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|C<4>,1|H<1>} +SLK C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +SLK C3 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +SLK C11 C[6](C[6]C[6a]N[6]C)(O[6]C[6])(H)2{2|C<4>,3|C<3>} +SLK C12 C(C[6]C[6a]C[6]N[6])(H)3 +SLK C14 C[6](C[6]N[6]N)(O[6]C[6])(CF3)(CH3){1|C<4>,2|H<1>} +SLK C15 C(C[6]C[6]O[6]C)(F)3 +SLK C16 C[6](C[6]O[6]CC)(N[6]C[6])(NHH){1|C<3>,2|C<4>} +SLK C21 C(C[6]C[6]O[6]C)(H)3 +SLK C22 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN){1|C<3>,1|C<4>} +SLK C23 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|N<2>} +SLK C24 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(CH3){1|C<2>,1|C<3>} +SLK C25 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CNO){1|C<3>,2|H<1>} +SLK C27 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +SLK C28 C(C[6a]C[6a]2)(N) +SLK C29 C(C[6a]C[6a]N[6a])(NC[6a]H)(O) +SLK C4 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(F){1|C<3>,1|N<2>,2|C<4>,2|H<1>} +SLK C5 C[6a](C[6]C[6]N[6]C)(C[6a]C[6a]F)(C[6a]C[6a]H){1|N<3>,1|O<2>,2|C<3>,3|H<1>} +SLK C6 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>,1|N<2>,2|C<4>} +SLK F7 F(C[6a]C[6a]2) +SLK N8 N(C[6a]C[6a]2)(CC[6a]O)(H) +SLK C9 C[6](C[6a]C[6a]2)(C[6]O[6]HH)(N[6]C[6])(CH3){1|C<4>,1|F<1>,1|H<1>,1|N<3>,2|C<3>} +SLK N10 N[6](C[6]C[6a]C[6]C)(C[6]C[6]N){1|O<2>,2|C<3>,2|C<4>,2|H<1>} +SLK O13 O[6](C[6]C[6]CC)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,1|N<3>} +SLK N17 N(C[6]C[6]N[6])(H)2 +SLK F18 F(CC[6]FF) +SLK F19 F(CC[6]FF) +SLK F20 F(CC[6]FF) +SLK N26 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|C<4>} +SLK O30 O(CC[6a]N) +SLK C31 C(C[6a]C[6a]2)(H)3 +SLK N32 N(CC[6a]) +SLK H1 H(C[6a]C[6a]2) +SLK H2 H(C[6a]C[6a]2) +SLK H3 H(C[6]C[6]O[6]H) +SLK H4 H(C[6]C[6]O[6]H) +SLK H5 H(CC[6]HH) +SLK H6 H(CC[6]HH) +SLK H7 H(CC[6]HH) +SLK H8 H(CC[6]HH) +SLK H9 H(CC[6]HH) +SLK H10 H(CC[6]HH) +SLK H11 H(C[6a]C[6a]2) +SLK H12 H(C[6a]C[6a]N[6a]) +SLK H13 H(C[6a]C[6a]2) +SLK H14 H(NC[6a]C) +SLK H15 H(NC[6]H) +SLK H16 H(NC[6]H) +SLK H17 H(CC[6a]HH) +SLK H18 H(CC[6a]HH) +SLK H19 H(CC[6a]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SLK C28 N32 TRIPLE n 1.149 0.0200 1.149 0.0200 -SLK C22 C28 SINGLE n 1.440 0.0102 1.440 0.0102 -SLK C22 C23 DOUBLE y 1.396 0.0114 1.396 0.0114 -SLK C22 C27 SINGLE y 1.395 0.0100 1.395 0.0100 -SLK C23 C24 SINGLE y 1.392 0.0100 1.392 0.0100 -SLK C15 F20 SINGLE n 1.337 0.0100 1.337 0.0100 -SLK C14 C21 SINGLE n 1.525 0.0100 1.525 0.0100 -SLK C27 N26 DOUBLE y 1.338 0.0130 1.338 0.0130 -SLK C15 F18 SINGLE n 1.337 0.0100 1.337 0.0100 -SLK C24 C31 SINGLE n 1.508 0.0100 1.508 0.0100 -SLK C24 C25 DOUBLE y 1.400 0.0153 1.400 0.0153 -SLK C14 C15 SINGLE n 1.527 0.0100 1.527 0.0100 -SLK C15 F19 SINGLE n 1.337 0.0100 1.337 0.0100 -SLK C25 N26 SINGLE y 1.339 0.0100 1.339 0.0100 -SLK C14 C16 SINGLE n 1.510 0.0161 1.510 0.0161 -SLK C14 O13 SINGLE n 1.439 0.0154 1.439 0.0154 -SLK C25 C29 SINGLE n 1.504 0.0100 1.504 0.0100 -SLK C16 N17 SINGLE n 1.383 0.0200 1.383 0.0200 -SLK C16 N10 DOUBLE n 1.285 0.0138 1.285 0.0138 -SLK C11 O13 SINGLE n 1.433 0.0100 1.433 0.0100 -SLK C29 N8 SINGLE n 1.352 0.0123 1.352 0.0123 -SLK C29 O30 DOUBLE n 1.228 0.0106 1.228 0.0106 -SLK C1 N8 SINGLE n 1.417 0.0100 1.417 0.0100 -SLK C9 N10 SINGLE n 1.466 0.0158 1.466 0.0158 -SLK C1 C6 SINGLE y 1.388 0.0100 1.388 0.0100 -SLK C5 C6 DOUBLE y 1.388 0.0100 1.388 0.0100 -SLK C11 C9 SINGLE n 1.505 0.0200 1.505 0.0200 -SLK C1 C2 DOUBLE y 1.388 0.0100 1.388 0.0100 -SLK C5 C9 SINGLE n 1.529 0.0100 1.529 0.0100 -SLK C12 C9 SINGLE n 1.531 0.0100 1.531 0.0100 -SLK C4 C5 SINGLE y 1.388 0.0100 1.388 0.0100 -SLK C2 C3 SINGLE y 1.385 0.0100 1.385 0.0100 -SLK C3 C4 DOUBLE y 1.374 0.0100 1.374 0.0100 -SLK C4 F7 SINGLE n 1.351 0.0200 1.351 0.0200 -SLK C2 H1 SINGLE n 1.082 0.0130 0.939 0.0128 -SLK C3 H2 SINGLE n 1.082 0.0130 0.941 0.0167 -SLK C11 H3 SINGLE n 1.089 0.0100 0.978 0.0171 -SLK C11 H4 SINGLE n 1.089 0.0100 0.978 0.0171 -SLK C12 H5 SINGLE n 1.089 0.0100 0.968 0.0100 -SLK C12 H6 SINGLE n 1.089 0.0100 0.968 0.0100 -SLK C12 H7 SINGLE n 1.089 0.0100 0.968 0.0100 -SLK C21 H8 SINGLE n 1.089 0.0100 0.972 0.0144 -SLK C21 H9 SINGLE n 1.089 0.0100 0.972 0.0144 -SLK C21 H10 SINGLE n 1.089 0.0100 0.972 0.0144 -SLK C23 H11 SINGLE n 1.082 0.0130 0.944 0.0123 -SLK C27 H12 SINGLE n 1.082 0.0130 0.945 0.0109 -SLK C6 H13 SINGLE n 1.082 0.0130 0.934 0.0100 -SLK N8 H14 SINGLE n 1.016 0.0100 0.876 0.0200 -SLK N17 H15 SINGLE n 1.016 0.0100 0.877 0.0200 -SLK N17 H16 SINGLE n 1.016 0.0100 0.877 0.0200 -SLK C31 H17 SINGLE n 1.089 0.0100 0.971 0.0135 -SLK C31 H18 SINGLE n 1.089 0.0100 0.971 0.0135 -SLK C31 H19 SINGLE n 1.089 0.0100 0.971 0.0135 +SLK C28 N32 TRIPLE n 1.143 0.0104 1.143 0.0104 +SLK C22 C28 SINGLE n 1.443 0.0100 1.443 0.0100 +SLK C22 C23 DOUBLE y 1.395 0.0100 1.395 0.0100 +SLK C22 C27 SINGLE y 1.398 0.0100 1.398 0.0100 +SLK C23 C24 SINGLE y 1.391 0.0100 1.391 0.0100 +SLK C15 F20 SINGLE n 1.336 0.0100 1.336 0.0100 +SLK C14 C21 SINGLE n 1.524 0.0103 1.524 0.0103 +SLK C27 N26 DOUBLE y 1.330 0.0100 1.330 0.0100 +SLK C15 F18 SINGLE n 1.336 0.0100 1.336 0.0100 +SLK C24 C31 SINGLE n 1.505 0.0100 1.505 0.0100 +SLK C24 C25 DOUBLE y 1.395 0.0100 1.395 0.0100 +SLK C14 C15 SINGLE n 1.534 0.0136 1.534 0.0136 +SLK C15 F19 SINGLE n 1.336 0.0100 1.336 0.0100 +SLK C25 N26 SINGLE y 1.344 0.0100 1.344 0.0100 +SLK C14 C16 SINGLE n 1.508 0.0162 1.508 0.0162 +SLK C14 O13 SINGLE n 1.444 0.0154 1.444 0.0154 +SLK C25 C29 SINGLE n 1.503 0.0100 1.503 0.0100 +SLK C16 N17 SINGLE n 1.323 0.0100 1.323 0.0100 +SLK C16 N10 DOUBLE n 1.281 0.0113 1.281 0.0113 +SLK C11 O13 SINGLE n 1.428 0.0100 1.428 0.0100 +SLK C29 N8 SINGLE n 1.350 0.0115 1.350 0.0115 +SLK C29 O30 DOUBLE n 1.224 0.0100 1.224 0.0100 +SLK C1 N8 SINGLE n 1.417 0.0100 1.417 0.0100 +SLK C9 N10 SINGLE n 1.461 0.0100 1.461 0.0100 +SLK C1 C6 SINGLE y 1.391 0.0100 1.391 0.0100 +SLK C5 C6 DOUBLE y 1.391 0.0100 1.391 0.0100 +SLK C11 C9 SINGLE n 1.501 0.0200 1.501 0.0200 +SLK C1 C2 DOUBLE y 1.389 0.0105 1.389 0.0105 +SLK C5 C9 SINGLE n 1.536 0.0111 1.536 0.0111 +SLK C12 C9 SINGLE n 1.530 0.0109 1.530 0.0109 +SLK C4 C5 SINGLE y 1.389 0.0100 1.389 0.0100 +SLK C2 C3 SINGLE y 1.381 0.0107 1.381 0.0107 +SLK C3 C4 DOUBLE y 1.377 0.0100 1.377 0.0100 +SLK C4 F7 SINGLE n 1.353 0.0200 1.353 0.0200 +SLK C2 H1 SINGLE n 1.085 0.0150 0.940 0.0138 +SLK C3 H2 SINGLE n 1.085 0.0150 0.938 0.0142 +SLK C11 H3 SINGLE n 1.092 0.0100 0.984 0.0200 +SLK C11 H4 SINGLE n 1.092 0.0100 0.984 0.0200 +SLK C12 H5 SINGLE n 1.092 0.0100 0.970 0.0148 +SLK C12 H6 SINGLE n 1.092 0.0100 0.970 0.0148 +SLK C12 H7 SINGLE n 1.092 0.0100 0.970 0.0148 +SLK C21 H8 SINGLE n 1.092 0.0100 0.970 0.0184 +SLK C21 H9 SINGLE n 1.092 0.0100 0.970 0.0184 +SLK C21 H10 SINGLE n 1.092 0.0100 0.970 0.0184 +SLK C23 H11 SINGLE n 1.085 0.0150 0.945 0.0132 +SLK C27 H12 SINGLE n 1.085 0.0150 0.944 0.0108 +SLK C6 H13 SINGLE n 1.085 0.0150 0.936 0.0100 +SLK N8 H14 SINGLE n 1.013 0.0120 0.873 0.0200 +SLK N17 H15 SINGLE n 1.013 0.0120 0.877 0.0200 +SLK N17 H16 SINGLE n 1.013 0.0120 0.877 0.0200 +SLK C31 H17 SINGLE n 1.092 0.0100 0.972 0.0144 +SLK C31 H18 SINGLE n 1.092 0.0100 0.972 0.0144 +SLK C31 H19 SINGLE n 1.092 0.0100 0.972 0.0144 loop_ _chem_comp_angle.comp_id @@ -142,97 +199,97 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SLK N8 C1 C6 120.080 3.00 -SLK N8 C1 C2 119.774 2.93 -SLK C6 C1 C2 120.147 2.01 -SLK C1 C2 C3 120.192 1.50 -SLK C1 C2 H1 119.935 1.50 -SLK C3 C2 H1 119.874 1.50 -SLK C2 C3 C4 118.676 1.50 -SLK C2 C3 H2 120.804 1.50 -SLK C4 C3 H2 120.520 1.50 -SLK O13 C11 C9 110.767 1.50 -SLK O13 C11 H3 109.216 1.50 -SLK O13 C11 H4 109.216 1.50 -SLK C9 C11 H3 109.200 1.50 -SLK C9 C11 H4 109.200 1.50 -SLK H3 C11 H4 108.242 1.50 -SLK C9 C12 H5 109.404 1.50 -SLK C9 C12 H6 109.404 1.50 -SLK C9 C12 H7 109.404 1.50 -SLK H5 C12 H6 109.460 1.50 -SLK H5 C12 H7 109.460 1.50 -SLK H6 C12 H7 109.460 1.50 -SLK C21 C14 C15 110.770 1.50 -SLK C21 C14 C16 110.115 2.66 -SLK C21 C14 O13 106.575 3.00 -SLK C15 C14 C16 110.115 2.66 -SLK C15 C14 O13 107.483 3.00 -SLK C16 C14 O13 111.921 2.19 -SLK F20 C15 F18 106.758 1.50 -SLK F20 C15 C14 111.854 1.50 -SLK F20 C15 F19 106.758 1.50 -SLK F18 C15 C14 111.854 1.50 -SLK F18 C15 F19 106.758 1.50 -SLK C14 C15 F19 111.854 1.50 -SLK C14 C16 N17 116.801 2.80 -SLK C14 C16 N10 124.447 3.00 -SLK N17 C16 N10 118.752 1.93 -SLK C14 C21 H8 109.484 1.50 -SLK C14 C21 H9 109.484 1.50 -SLK C14 C21 H10 109.484 1.50 -SLK H8 C21 H9 109.372 1.50 -SLK H8 C21 H10 109.372 1.50 -SLK H9 C21 H10 109.372 1.50 -SLK C28 C22 C23 121.864 1.50 -SLK C28 C22 C27 118.466 3.00 -SLK C23 C22 C27 119.671 1.50 -SLK C22 C23 C24 120.782 1.50 -SLK C22 C23 H11 119.895 1.50 -SLK C24 C23 H11 119.323 1.50 -SLK C23 C24 C31 119.917 1.50 -SLK C23 C24 C25 117.957 1.50 -SLK C31 C24 C25 122.126 1.50 -SLK C24 C25 N26 121.424 1.61 -SLK C24 C25 C29 120.905 2.28 -SLK N26 C25 C29 117.671 1.50 -SLK C22 C27 N26 122.822 1.50 -SLK C22 C27 H12 118.663 1.50 -SLK N26 C27 H12 118.515 1.50 -SLK N32 C28 C22 177.968 1.50 -SLK C25 C29 N8 113.776 1.50 -SLK C25 C29 O30 120.852 1.50 -SLK N8 C29 O30 125.372 1.50 -SLK C5 C4 C3 122.768 1.50 -SLK C5 C4 F7 119.285 1.50 -SLK C3 C4 F7 117.947 1.50 -SLK C6 C5 C9 120.542 1.50 -SLK C6 C5 C4 118.915 1.66 -SLK C9 C5 C4 120.542 1.50 -SLK C1 C6 C5 119.303 1.50 -SLK C1 C6 H13 120.634 1.50 -SLK C5 C6 H13 120.063 1.50 -SLK C29 N8 C1 128.122 1.50 -SLK C29 N8 H14 115.558 1.81 -SLK C1 N8 H14 116.320 1.66 -SLK N10 C9 C11 112.961 3.00 -SLK N10 C9 C5 110.460 2.74 -SLK N10 C9 C12 106.943 1.50 -SLK C11 C9 C5 112.164 2.36 -SLK C11 C9 C12 111.163 2.25 -SLK C5 C9 C12 109.817 1.60 -SLK C16 N10 C9 118.328 2.71 -SLK C14 O13 C11 111.559 2.21 -SLK C16 N17 H15 120.212 1.69 -SLK C16 N17 H16 120.212 1.69 -SLK H15 N17 H16 119.575 2.52 -SLK C27 N26 C25 117.345 1.50 -SLK C24 C31 H17 110.036 1.68 -SLK C24 C31 H18 110.036 1.68 -SLK C24 C31 H19 110.036 1.68 -SLK H17 C31 H18 109.348 1.50 -SLK H17 C31 H19 109.348 1.50 -SLK H18 C31 H19 109.348 1.50 +SLK N8 C1 C6 120.182 3.00 +SLK N8 C1 C2 119.864 3.00 +SLK C6 C1 C2 119.954 3.00 +SLK C1 C2 C3 120.204 1.50 +SLK C1 C2 H1 119.887 1.50 +SLK C3 C2 H1 119.905 1.50 +SLK C2 C3 C4 118.684 1.50 +SLK C2 C3 H2 120.895 1.50 +SLK C4 C3 H2 120.422 1.50 +SLK O13 C11 C9 110.815 2.73 +SLK O13 C11 H3 109.211 1.50 +SLK O13 C11 H4 109.211 1.50 +SLK C9 C11 H3 109.124 1.50 +SLK C9 C11 H4 109.124 1.50 +SLK H3 C11 H4 108.230 2.10 +SLK C9 C12 H5 109.462 1.50 +SLK C9 C12 H6 109.462 1.50 +SLK C9 C12 H7 109.462 1.50 +SLK H5 C12 H6 109.419 1.50 +SLK H5 C12 H7 109.419 1.50 +SLK H6 C12 H7 109.419 1.50 +SLK C21 C14 C15 110.869 1.50 +SLK C21 C14 C16 109.982 3.00 +SLK C21 C14 O13 106.546 3.00 +SLK C15 C14 C16 109.982 3.00 +SLK C15 C14 O13 107.276 3.00 +SLK C16 C14 O13 111.839 3.00 +SLK F20 C15 F18 106.852 1.50 +SLK F20 C15 C14 111.558 1.75 +SLK F20 C15 F19 106.852 1.50 +SLK F18 C15 C14 111.558 1.75 +SLK F18 C15 F19 106.852 1.50 +SLK C14 C15 F19 111.558 1.75 +SLK C14 C16 N17 116.794 3.00 +SLK C14 C16 N10 124.357 3.00 +SLK N17 C16 N10 118.849 3.00 +SLK C14 C21 H8 109.449 2.10 +SLK C14 C21 H9 109.449 2.10 +SLK C14 C21 H10 109.449 2.10 +SLK H8 C21 H9 109.419 1.50 +SLK H8 C21 H10 109.419 1.50 +SLK H9 C21 H10 109.419 1.50 +SLK C28 C22 C23 121.719 1.50 +SLK C28 C22 C27 120.282 1.50 +SLK C23 C22 C27 118.000 1.50 +SLK C22 C23 C24 120.956 1.50 +SLK C22 C23 H11 119.865 1.50 +SLK C24 C23 H11 119.179 1.50 +SLK C23 C24 C31 119.400 2.01 +SLK C23 C24 C25 118.315 1.70 +SLK C31 C24 C25 122.284 1.59 +SLK C24 C25 N26 122.093 1.50 +SLK C24 C25 C29 121.790 1.50 +SLK N26 C25 C29 116.117 1.50 +SLK C22 C27 N26 122.886 1.50 +SLK C22 C27 H12 118.895 1.50 +SLK N26 C27 H12 118.220 1.50 +SLK N32 C28 C22 180.000 3.00 +SLK C25 C29 N8 113.604 1.50 +SLK C25 C29 O30 121.603 1.50 +SLK N8 C29 O30 124.793 1.50 +SLK C5 C4 C3 122.951 1.50 +SLK C5 C4 F7 119.082 1.50 +SLK C3 C4 F7 117.967 1.50 +SLK C6 C5 C9 120.685 1.52 +SLK C6 C5 C4 118.942 2.58 +SLK C9 C5 C4 120.374 1.50 +SLK C1 C6 C5 119.270 1.50 +SLK C1 C6 H13 120.428 1.50 +SLK C5 C6 H13 120.302 1.50 +SLK C29 N8 C1 127.949 1.50 +SLK C29 N8 H14 115.675 3.00 +SLK C1 N8 H14 116.376 3.00 +SLK N10 C9 C11 111.943 3.00 +SLK N10 C9 C5 110.412 1.74 +SLK N10 C9 C12 107.075 1.50 +SLK C11 C9 C5 112.184 3.00 +SLK C11 C9 C12 111.156 3.00 +SLK C5 C9 C12 109.446 2.20 +SLK C16 N10 C9 118.677 3.00 +SLK C14 O13 C11 111.490 3.00 +SLK C16 N17 H15 120.336 3.00 +SLK C16 N17 H16 120.336 3.00 +SLK H15 N17 H16 119.327 3.00 +SLK C27 N26 C25 117.750 1.50 +SLK C24 C31 H17 109.903 2.20 +SLK C24 C31 H18 109.903 2.20 +SLK C24 C31 H19 109.903 2.20 +SLK H17 C31 H18 109.334 1.91 +SLK H17 C31 H19 109.334 1.91 +SLK H18 C31 H19 109.334 1.91 loop_ _chem_comp_tor.comp_id @@ -244,34 +301,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -SLK const_43 N8 C1 C2 C3 180.000 10.0 2 -SLK const_sp2_sp2_3 N8 C1 C6 C5 180.000 5.0 2 -SLK sp2_sp2_15 C6 C1 N8 C29 180.000 5.0 2 -SLK const_26 C22 C23 C24 C31 180.000 10.0 2 -SLK const_32 C31 C24 C25 C29 0.000 10.0 2 -SLK sp2_sp3_10 C23 C24 C31 H17 150.000 10.0 6 -SLK sp2_sp2_3 C24 C25 C29 N8 180.000 5.0 2 -SLK const_34 C29 C25 N26 C27 180.000 10.0 2 -SLK const_35 C22 C27 N26 C25 0.000 10.0 2 -SLK sp2_sp2_13 O30 C29 N8 C1 0.000 5.0 2 -SLK const_11 F7 C4 C5 C6 180.000 10.0 2 -SLK const_sp2_sp2_7 C9 C5 C6 C1 180.000 5.0 2 -SLK sp2_sp3_18 C6 C5 C9 C12 30.000 10.0 6 -SLK const_17 C1 C2 C3 C4 0.000 10.0 2 -SLK sp2_sp3_9 C16 N10 C9 C12 -120.000 10.0 6 -SLK const_14 C2 C3 C4 F7 180.000 10.0 2 -SLK sp3_sp3_27 O13 C11 C9 C12 60.000 10.0 3 -SLK sp3_sp3_1 C9 C11 O13 C14 60.000 10.0 3 -SLK sp3_sp3_34 H5 C12 C9 N10 180.000 10.0 3 -SLK sp3_sp3_5 C21 C14 O13 C11 180.000 10.0 3 -SLK sp3_sp3_16 C21 C14 C15 F20 180.000 10.0 3 -SLK sp2_sp3_5 N17 C16 C14 C21 -60.000 10.0 6 -SLK sp3_sp3_7 C15 C14 C21 H8 180.000 10.0 3 -SLK sp2_sp2_2 N17 C16 N10 C9 180.000 5.0 2 -SLK sp2_sp2_7 C14 C16 N17 H15 180.000 5.0 2 -SLK const_23 C28 C22 C23 C24 180.000 10.0 2 -SLK const_39 C28 C22 C27 N26 180.000 10.0 2 -SLK other_tor_1 N32 C28 C22 C23 90.000 10.0 1 +SLK const_0 N8 C1 C2 C3 180.000 0.0 1 +SLK const_1 N8 C1 C6 C5 180.000 0.0 1 +SLK sp2_sp2_1 C6 C1 N8 C29 180.000 5.0 2 +SLK const_2 C22 C23 C24 C31 180.000 0.0 1 +SLK const_3 C31 C24 C25 C29 0.000 0.0 1 +SLK sp2_sp3_1 C23 C24 C31 H17 150.000 20.0 6 +SLK sp2_sp2_2 C24 C25 C29 N8 180.000 5.0 2 +SLK const_4 C29 C25 N26 C27 180.000 0.0 1 +SLK const_5 C22 C27 N26 C25 0.000 0.0 1 +SLK sp2_sp2_3 O30 C29 N8 C1 0.000 5.0 2 +SLK const_6 F7 C4 C5 C6 180.000 0.0 1 +SLK const_7 C9 C5 C6 C1 180.000 0.0 1 +SLK sp2_sp3_2 C6 C5 C9 C12 30.000 20.0 6 +SLK const_8 C1 C2 C3 C4 0.000 0.0 1 +SLK sp2_sp3_3 C16 N10 C9 C12 -120.000 20.0 6 +SLK const_9 C2 C3 C4 F7 180.000 0.0 1 +SLK sp3_sp3_1 O13 C11 C9 C12 60.000 10.0 3 +SLK sp3_sp3_2 C9 C11 O13 C14 60.000 10.0 3 +SLK sp3_sp3_3 H5 C12 C9 N10 180.000 10.0 3 +SLK sp3_sp3_4 C21 C14 O13 C11 180.000 10.0 3 +SLK sp3_sp3_5 C21 C14 C15 F20 180.000 10.0 3 +SLK sp2_sp3_4 N17 C16 C14 C21 -60.000 20.0 6 +SLK sp3_sp3_6 C15 C14 C21 H8 180.000 10.0 3 +SLK sp2_sp2_4 N17 C16 N10 C9 180.000 5.0 1 +SLK sp2_sp2_5 C14 C16 N17 H15 180.000 5.0 2 +SLK const_10 C28 C22 C23 C24 180.000 0.0 1 +SLK const_11 C28 C22 C27 N26 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -282,26 +338,26 @@ _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign SLK chir_1 C14 O13 C15 C16 negative -SLK chir_2 C15 F20 F18 F19 both -SLK chir_3 C9 N10 C11 C5 negative +SLK chir_2 C9 N10 C11 C5 negative +SLK chir_3 C15 F20 F18 F19 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -SLK plan-1 C1 0.020 -SLK plan-1 C2 0.020 -SLK plan-1 C3 0.020 -SLK plan-1 C4 0.020 -SLK plan-1 C5 0.020 -SLK plan-1 C6 0.020 -SLK plan-1 C9 0.020 -SLK plan-1 F7 0.020 -SLK plan-1 H1 0.020 +SLK plan-1 C1 0.020 +SLK plan-1 C2 0.020 +SLK plan-1 C3 0.020 +SLK plan-1 C4 0.020 +SLK plan-1 C5 0.020 +SLK plan-1 C6 0.020 +SLK plan-1 C9 0.020 +SLK plan-1 F7 0.020 +SLK plan-1 H1 0.020 SLK plan-1 H13 0.020 -SLK plan-1 H2 0.020 -SLK plan-1 N8 0.020 +SLK plan-1 H2 0.020 +SLK plan-1 N8 0.020 SLK plan-2 C22 0.020 SLK plan-2 C23 0.020 SLK plan-2 C24 0.020 @@ -319,36 +375,60 @@ SLK plan-3 N10 0.020 SLK plan-3 N17 0.020 SLK plan-4 C25 0.020 SLK plan-4 C29 0.020 -SLK plan-4 N8 0.020 +SLK plan-4 N8 0.020 SLK plan-4 O30 0.020 -SLK plan-5 C1 0.020 +SLK plan-5 C1 0.020 SLK plan-5 C29 0.020 SLK plan-5 H14 0.020 -SLK plan-5 N8 0.020 +SLK plan-5 N8 0.020 SLK plan-6 C16 0.020 SLK plan-6 H15 0.020 SLK plan-6 H16 0.020 SLK plan-6 N17 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SLK ring-1 C1 YES +SLK ring-1 C2 YES +SLK ring-1 C3 YES +SLK ring-1 C4 YES +SLK ring-1 C5 YES +SLK ring-1 C6 YES +SLK ring-2 C22 YES +SLK ring-2 C23 YES +SLK ring-2 C24 YES +SLK ring-2 C25 YES +SLK ring-2 C27 YES +SLK ring-2 N26 YES +SLK ring-3 C11 NO +SLK ring-3 C14 NO +SLK ring-3 C16 NO +SLK ring-3 C9 NO +SLK ring-3 N10 NO +SLK ring-3 O13 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -SLK InChI InChI 1.03 InChI=1S/C21H19F4N5O2/c1-11-6-12(8-26)9-28-16(11)17(31)29-13-4-5-15(22)14(7-13)19(2)10-32-20(3,18(27)30-19)21(23,24)25/h4-7,9H,10H2,1-3H3,(H2,27,30)(H,29,31)/t19-,20+/m0/s1 -SLK InChIKey InChI 1.03 BQFHTVUWPJXLOW-VQTJNVASSA-N -SLK SMILES_CANONICAL CACTVS 3.385 Cc1cc(cnc1C(=O)Nc2ccc(F)c(c2)[C@]3(C)CO[C@](C)(C(=N3)N)C(F)(F)F)C#N -SLK SMILES CACTVS 3.385 Cc1cc(cnc1C(=O)Nc2ccc(F)c(c2)[C]3(C)CO[C](C)(C(=N3)N)C(F)(F)F)C#N -SLK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1cc(cnc1C(=O)Nc2ccc(c(c2)[C@@]3(CO[C@@](C(=N3)N)(C)C(F)(F)F)C)F)C#N -SLK SMILES "OpenEye OEToolkits" 2.0.7 Cc1cc(cnc1C(=O)Nc2ccc(c(c2)C3(COC(C(=N3)N)(C)C(F)(F)F)C)F)C#N +SLK InChI InChI 1.03 "InChI=1S/C21H19F4N5O2/c1-11-6-12(8-26)9-28-16(11)17(31)29-13-4-5-15(22)14(7-13)19(2)10-32-20(3,18(27)30-19)21(23,24)25/h4-7,9H,10H2,1-3H3,(H2,27,30)(H,29,31)/t19-,20+/m0/s1" +SLK InChIKey InChI 1.03 BQFHTVUWPJXLOW-VQTJNVASSA-N +SLK SMILES_CANONICAL CACTVS 3.385 "Cc1cc(cnc1C(=O)Nc2ccc(F)c(c2)[C@]3(C)CO[C@](C)(C(=N3)N)C(F)(F)F)C#N" +SLK SMILES CACTVS 3.385 "Cc1cc(cnc1C(=O)Nc2ccc(F)c(c2)[C]3(C)CO[C](C)(C(=N3)N)C(F)(F)F)C#N" +SLK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(cnc1C(=O)Nc2ccc(c(c2)[C@@]3(CO[C@@](C(=N3)N)(C)C(F)(F)F)C)F)C#N" +SLK SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(cnc1C(=O)Nc2ccc(c(c2)C3(COC(C(=N3)N)(C)C(F)(F)F)C)F)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -SLK acedrg 243 "dictionary generator" -SLK acedrg_database 11 "data source" -SLK rdkit 2017.03.2 "Chemoinformatics tool" -SLK refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SLK acedrg 326 "dictionary generator" +SLK acedrg_database 12 "data source" +SLK rdkit 2023.03.3 "Chemoinformatics tool" +SLK servalcat 0.4.120 'optimization tool' diff --git a/s/SNQ.cif b/s/SNQ.cif index 3212c01aa..3aa7eb4ed 100644 --- a/s/SNQ.cif +++ b/s/SNQ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,76 +7,106 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -SNQ SNQ 5-azanyl-2-pyrrol-1-yl-benzenecarbonitrile NON-POLYMER 23 14 . -# +SNQ SNQ 5-azanyl-2-pyrrol-1-yl-benzenecarbonitrile NON-POLYMER 23 14 . + data_comp_SNQ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SNQ N1 N NH2 0 -37.045 43.815 84.295 -SNQ C4 C CR16 0 -37.115 45.945 83.164 -SNQ C5 C CR16 0 -36.672 46.801 82.170 -SNQ C6 C CR6 0 -35.689 46.386 81.277 -SNQ C7 C CR15 0 -34.457 48.393 80.442 -SNQ C8 C CR15 0 -34.239 48.973 79.234 -SNQ C10 C CR15 0 -35.504 47.165 78.906 -SNQ N N NR5 0 -35.232 47.273 80.251 -SNQ C C CSP 0 -34.126 44.611 80.498 -SNQ C1 C CR6 0 -35.147 45.086 81.397 -SNQ C2 C CR16 0 -35.605 44.229 82.409 -SNQ C3 C CR6 0 -36.594 44.653 83.301 -SNQ C9 C CR15 0 -34.899 48.197 78.264 -SNQ N2 N NSP 0 -33.352 44.207 79.751 -SNQ H1 H H 0 -37.406 44.153 85.020 -SNQ H2 H H 0 -36.971 42.946 84.201 -SNQ H3 H H 0 -37.783 46.234 83.764 -SNQ H4 H H 0 -37.038 47.664 82.098 -SNQ H5 H H 0 -34.132 48.700 81.273 -SNQ H6 H H 0 -33.736 49.755 79.074 -SNQ H7 H H 0 -36.016 46.483 78.504 -SNQ H8 H H 0 -35.247 43.362 82.491 -SNQ H9 H H 0 -34.919 48.364 77.336 +SNQ N1 N1 N NH2 0 -4.014 -0.073 -0.949 +SNQ C4 C1 C CR16 0 -1.706 -0.008 -1.673 +SNQ C5 C2 C CR16 0 -0.354 -0.007 -1.393 +SNQ C6 C3 C CR6 0 0.101 -0.112 -0.073 +SNQ C7 C4 C CR15 0 2.165 0.630 1.195 +SNQ C8 C5 C CR15 0 3.504 0.453 1.054 +SNQ C10 C6 C CR15 0 2.488 -0.611 -0.621 +SNQ N N2 N NH0 0 1.514 -0.072 0.199 +SNQ C C7 C CSP 0 -0.503 -0.239 2.350 +SNQ C1 C8 C CR6 0 -0.858 -0.132 0.959 +SNQ C2 C9 C CR16 0 -2.214 -0.148 0.652 +SNQ C3 C10 C CR6 0 -2.657 -0.077 -0.657 +SNQ C9 C11 C CR15 0 3.708 -0.337 -0.092 +SNQ N2 N3 N NSP 0 -0.221 -0.323 3.455 +SNQ H1 H1 H H 0 -4.288 -0.028 -1.786 +SNQ H2 H2 H H 0 -4.609 -0.117 -0.300 +SNQ H3 H3 H H 0 -1.997 0.042 -2.571 +SNQ H4 H4 H H 0 0.264 0.039 -2.101 +SNQ H5 H5 H H 0 1.749 1.119 1.885 +SNQ H6 H6 H H 0 4.176 0.802 1.620 +SNQ H7 H7 H H 0 2.329 -1.143 -1.384 +SNQ H8 H8 H H 0 -2.846 -0.196 1.344 +SNQ H9 H9 H H 0 4.542 -0.617 -0.437 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SNQ N1 N(C[6a]C[6a]2)(H)2 +SNQ C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +SNQ C5 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|C<2>,1|N<3>,3|C<3>} +SNQ C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(N[5a]C[5a]2){3|C<3>,4|H<1>} +SNQ C7 C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>} +SNQ C8 C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>} +SNQ C10 C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>} +SNQ N N[5a](C[5a]C[5a]H)2(C[6a]C[6a]2){1|C<2>,2|C<3>,3|H<1>} +SNQ C C(C[6a]C[6a]2)(N) +SNQ C1 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(CN){1|H<1>,1|N<3>,3|C<3>} +SNQ C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +SNQ C3 C[6a](C[6a]C[6a]H)2(NHH){1|C<2>,1|C<3>,1|H<1>} +SNQ C9 C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>} +SNQ N2 N(CC[6a]) +SNQ H1 H(NC[6a]H) +SNQ H2 H(NC[6a]H) +SNQ H3 H(C[6a]C[6a]2) +SNQ H4 H(C[6a]C[6a]2) +SNQ H5 H(C[5a]C[5a]N[5a]) +SNQ H6 H(C[5a]C[5a]2) +SNQ H7 H(C[5a]C[5a]N[5a]) +SNQ H8 H(C[6a]C[6a]2) +SNQ H9 H(C[5a]C[5a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SNQ C10 C9 DOUBLE y 1.358 0.0100 1.358 0.0100 -SNQ C8 C9 SINGLE y 1.407 0.0139 1.407 0.0139 -SNQ C10 N SINGLE y 1.375 0.0100 1.375 0.0100 -SNQ C7 C8 DOUBLE y 1.358 0.0100 1.358 0.0100 -SNQ C N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -SNQ C7 N SINGLE y 1.375 0.0100 1.375 0.0100 -SNQ C6 N SINGLE n 1.430 0.0100 1.430 0.0100 -SNQ C C1 SINGLE n 1.440 0.0102 1.440 0.0102 -SNQ C6 C1 DOUBLE y 1.407 0.0100 1.407 0.0100 -SNQ C5 C6 SINGLE y 1.385 0.0135 1.385 0.0135 -SNQ C1 C2 SINGLE y 1.399 0.0124 1.399 0.0124 -SNQ C4 C5 DOUBLE y 1.380 0.0100 1.380 0.0100 -SNQ C2 C3 DOUBLE y 1.394 0.0108 1.394 0.0108 -SNQ C4 C3 SINGLE y 1.396 0.0104 1.396 0.0104 -SNQ N1 C3 SINGLE n 1.376 0.0195 1.376 0.0195 -SNQ N1 H1 SINGLE n 1.016 0.0100 0.877 0.0200 -SNQ N1 H2 SINGLE n 1.016 0.0100 0.877 0.0200 -SNQ C4 H3 SINGLE n 1.082 0.0130 0.944 0.0200 -SNQ C5 H4 SINGLE n 1.082 0.0130 0.940 0.0155 -SNQ C7 H5 SINGLE n 1.082 0.0130 0.943 0.0130 -SNQ C8 H6 SINGLE n 1.082 0.0130 0.943 0.0153 -SNQ C10 H7 SINGLE n 1.082 0.0130 0.943 0.0130 -SNQ C2 H8 SINGLE n 1.082 0.0130 0.941 0.0108 -SNQ C9 H9 SINGLE n 1.082 0.0130 0.943 0.0153 +SNQ C10 C9 DOUBLE y 1.359 0.0100 1.359 0.0100 +SNQ C8 C9 SINGLE y 1.411 0.0116 1.411 0.0116 +SNQ C10 N SINGLE y 1.377 0.0100 1.377 0.0100 +SNQ C7 C8 DOUBLE y 1.359 0.0100 1.359 0.0100 +SNQ C N2 TRIPLE n 1.143 0.0104 1.143 0.0104 +SNQ C7 N SINGLE y 1.377 0.0100 1.377 0.0100 +SNQ C6 N SINGLE n 1.427 0.0110 1.427 0.0110 +SNQ C C1 SINGLE n 1.439 0.0100 1.439 0.0100 +SNQ C6 C1 DOUBLE y 1.400 0.0100 1.400 0.0100 +SNQ C5 C6 SINGLE y 1.396 0.0100 1.396 0.0100 +SNQ C1 C2 SINGLE y 1.390 0.0100 1.390 0.0100 +SNQ C4 C5 DOUBLE y 1.382 0.0100 1.382 0.0100 +SNQ C2 C3 DOUBLE y 1.384 0.0100 1.384 0.0100 +SNQ C4 C3 SINGLE y 1.396 0.0115 1.396 0.0115 +SNQ N1 C3 SINGLE n 1.379 0.0177 1.379 0.0177 +SNQ N1 H1 SINGLE n 1.013 0.0120 0.880 0.0200 +SNQ N1 H2 SINGLE n 1.013 0.0120 0.880 0.0200 +SNQ C4 H3 SINGLE n 1.085 0.0150 0.945 0.0200 +SNQ C5 H4 SINGLE n 1.085 0.0150 0.941 0.0152 +SNQ C7 H5 SINGLE n 1.085 0.0150 0.943 0.0123 +SNQ C8 H6 SINGLE n 1.085 0.0150 0.945 0.0156 +SNQ C10 H7 SINGLE n 1.085 0.0150 0.943 0.0123 +SNQ C2 H8 SINGLE n 1.085 0.0150 0.939 0.0108 +SNQ C9 H9 SINGLE n 1.085 0.0150 0.945 0.0156 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -85,43 +114,44 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SNQ C3 N1 H1 119.811 2.73 -SNQ C3 N1 H2 119.811 2.73 -SNQ H1 N1 H2 120.379 3.00 -SNQ C5 C4 C3 121.328 1.50 -SNQ C5 C4 H3 119.658 1.50 -SNQ C3 C4 H3 119.015 1.50 -SNQ C6 C5 C4 119.708 1.50 -SNQ C6 C5 H4 120.137 1.50 -SNQ C4 C5 H4 120.155 1.50 -SNQ N C6 C1 119.795 1.50 -SNQ N C6 C5 120.686 1.50 -SNQ C1 C6 C5 119.519 1.58 -SNQ C8 C7 N 108.269 1.50 -SNQ C8 C7 H5 126.151 1.50 -SNQ N C7 H5 125.579 1.50 -SNQ C9 C8 C7 107.671 1.50 -SNQ C9 C8 H6 126.172 1.50 -SNQ C7 C8 H6 126.157 1.50 -SNQ C9 C10 N 108.269 1.50 -SNQ C9 C10 H7 126.151 1.50 -SNQ N C10 H7 125.579 1.50 -SNQ C10 N C7 108.120 1.50 -SNQ C10 N C6 125.940 1.50 -SNQ C7 N C6 125.940 1.50 -SNQ N2 C C1 177.968 1.50 -SNQ C C1 C6 120.264 2.35 -SNQ C C1 C2 119.350 1.50 -SNQ C6 C1 C2 120.385 1.50 -SNQ C1 C2 C3 120.291 1.50 -SNQ C1 C2 H8 120.069 1.50 -SNQ C3 C2 H8 119.640 1.50 -SNQ C2 C3 C4 118.769 1.50 -SNQ C2 C3 N1 120.508 1.50 -SNQ C4 C3 N1 120.723 1.50 -SNQ C10 C9 C8 107.671 1.50 -SNQ C10 C9 H9 126.157 1.50 -SNQ C8 C9 H9 126.172 1.50 +SNQ C3 N1 H1 119.681 3.00 +SNQ C3 N1 H2 119.681 3.00 +SNQ H1 N1 H2 120.637 3.00 +SNQ C5 C4 C3 121.366 1.50 +SNQ C5 C4 H3 119.592 1.50 +SNQ C3 C4 H3 119.043 1.50 +SNQ C6 C5 C4 119.863 1.50 +SNQ C6 C5 H4 119.988 1.50 +SNQ C4 C5 H4 120.148 1.50 +SNQ N C6 C1 120.139 1.50 +SNQ N C6 C5 120.151 1.50 +SNQ C1 C6 C5 119.710 2.58 +SNQ C8 C7 N 108.250 1.50 +SNQ C8 C7 H5 126.090 1.64 +SNQ N C7 H5 125.660 1.50 +SNQ C9 C8 C7 107.637 1.50 +SNQ C9 C8 H6 126.193 1.50 +SNQ C7 C8 H6 126.170 1.50 +SNQ C9 C10 N 108.250 1.50 +SNQ C9 C10 H7 126.090 1.64 +SNQ N C10 H7 125.660 1.50 +SNQ C10 N C7 108.226 1.50 +SNQ C10 N C6 125.887 2.81 +SNQ C7 N C6 125.887 2.81 +SNQ N2 C C1 180.000 3.00 +SNQ C C1 C6 120.119 3.00 +SNQ C C1 C2 119.641 1.50 +SNQ C6 C1 C2 120.241 3.00 +SNQ C1 C2 C3 120.033 2.36 +SNQ C1 C2 H8 120.263 1.50 +SNQ C3 C2 H8 119.704 1.50 +SNQ C2 C3 C4 118.787 1.50 +SNQ C2 C3 N1 120.543 1.50 +SNQ C4 C3 N1 120.670 1.50 +SNQ C10 C9 C8 107.637 1.50 +SNQ C10 C9 H9 126.170 1.50 +SNQ C8 C9 H9 126.193 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -132,69 +162,88 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -SNQ sp2_sp2_5 C2 C3 N1 H1 180.000 5.0 2 -SNQ const_34 C1 C2 C3 N1 180.000 10.0 2 -SNQ const_43 N1 C3 C4 C5 180.000 10.0 2 -SNQ const_17 C3 C4 C5 C6 0.000 10.0 2 -SNQ const_22 C4 C5 C6 N 180.000 10.0 2 -SNQ sp2_sp2_1 C1 C6 N C10 180.000 5.0 2 -SNQ const_28 C C1 C6 N 0.000 10.0 2 -SNQ const_sp2_sp2_1 N C7 C8 C9 0.000 5.0 2 -SNQ const_37 C8 C7 N C10 0.000 10.0 2 -SNQ const_sp2_sp2_5 C7 C8 C9 C10 0.000 5.0 2 -SNQ const_sp2_sp2_9 N C10 C9 C8 0.000 5.0 2 -SNQ const_13 C9 C10 N C7 0.000 10.0 2 -SNQ other_tor_1 N2 C C1 C6 90.000 10.0 1 -SNQ const_31 C C1 C2 C3 180.000 10.0 2 +SNQ sp2_sp2_1 C2 C3 N1 H1 180.000 5.0 2 +SNQ const_0 C1 C2 C3 N1 180.000 0.0 1 +SNQ const_1 N1 C3 C4 C5 180.000 0.0 1 +SNQ const_2 C3 C4 C5 C6 0.000 0.0 1 +SNQ const_3 C4 C5 C6 N 180.000 0.0 1 +SNQ sp2_sp2_2 C1 C6 N C10 180.000 5.0 2 +SNQ const_4 C C1 C6 N 0.000 0.0 1 +SNQ const_5 N C7 C8 C9 0.000 0.0 1 +SNQ const_6 C8 C7 N C10 0.000 0.0 1 +SNQ const_7 C7 C8 C9 C10 0.000 0.0 1 +SNQ const_8 N C10 C9 C8 0.000 0.0 1 +SNQ const_9 C9 C10 N C7 0.000 0.0 1 +SNQ const_10 C C1 C2 C3 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -SNQ plan-1 C 0.020 -SNQ plan-1 C1 0.020 -SNQ plan-1 C2 0.020 -SNQ plan-1 C3 0.020 -SNQ plan-1 C4 0.020 -SNQ plan-1 C5 0.020 -SNQ plan-1 C6 0.020 -SNQ plan-1 H3 0.020 -SNQ plan-1 H4 0.020 -SNQ plan-1 H8 0.020 -SNQ plan-1 N 0.020 -SNQ plan-1 N1 0.020 -SNQ plan-2 C10 0.020 -SNQ plan-2 C6 0.020 -SNQ plan-2 C7 0.020 -SNQ plan-2 C8 0.020 -SNQ plan-2 C9 0.020 -SNQ plan-2 H5 0.020 -SNQ plan-2 H6 0.020 -SNQ plan-2 H7 0.020 -SNQ plan-2 H9 0.020 -SNQ plan-2 N 0.020 -SNQ plan-3 C3 0.020 -SNQ plan-3 H1 0.020 -SNQ plan-3 H2 0.020 -SNQ plan-3 N1 0.020 +SNQ plan-1 C 0.020 +SNQ plan-1 C1 0.020 +SNQ plan-1 C2 0.020 +SNQ plan-1 C3 0.020 +SNQ plan-1 C4 0.020 +SNQ plan-1 C5 0.020 +SNQ plan-1 C6 0.020 +SNQ plan-1 H3 0.020 +SNQ plan-1 H4 0.020 +SNQ plan-1 H8 0.020 +SNQ plan-1 N 0.020 +SNQ plan-1 N1 0.020 +SNQ plan-2 C10 0.020 +SNQ plan-2 C6 0.020 +SNQ plan-2 C7 0.020 +SNQ plan-2 C8 0.020 +SNQ plan-2 C9 0.020 +SNQ plan-2 H5 0.020 +SNQ plan-2 H6 0.020 +SNQ plan-2 H7 0.020 +SNQ plan-2 H9 0.020 +SNQ plan-2 N 0.020 +SNQ plan-3 C3 0.020 +SNQ plan-3 H1 0.020 +SNQ plan-3 H2 0.020 +SNQ plan-3 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SNQ ring-1 C4 YES +SNQ ring-1 C5 YES +SNQ ring-1 C6 YES +SNQ ring-1 C1 YES +SNQ ring-1 C2 YES +SNQ ring-1 C3 YES +SNQ ring-2 C7 YES +SNQ ring-2 C8 YES +SNQ ring-2 C10 YES +SNQ ring-2 N YES +SNQ ring-2 C9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -SNQ InChI InChI 1.03 InChI=1S/C11H9N3/c12-8-9-7-10(13)3-4-11(9)14-5-1-2-6-14/h1-7H,13H2 -SNQ InChIKey InChI 1.03 VDMUMLCWGQEGDZ-UHFFFAOYSA-N -SNQ SMILES_CANONICAL CACTVS 3.385 Nc1ccc(n2cccc2)c(c1)C#N -SNQ SMILES CACTVS 3.385 Nc1ccc(n2cccc2)c(c1)C#N -SNQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1ccn(c1)c2ccc(cc2C#N)N -SNQ SMILES "OpenEye OEToolkits" 2.0.6 c1ccn(c1)c2ccc(cc2C#N)N +SNQ InChI InChI 1.03 "InChI=1S/C11H9N3/c12-8-9-7-10(13)3-4-11(9)14-5-1-2-6-14/h1-7H,13H2" +SNQ InChIKey InChI 1.03 VDMUMLCWGQEGDZ-UHFFFAOYSA-N +SNQ SMILES_CANONICAL CACTVS 3.385 "Nc1ccc(n2cccc2)c(c1)C#N" +SNQ SMILES CACTVS 3.385 "Nc1ccc(n2cccc2)c(c1)C#N" +SNQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccn(c1)c2ccc(cc2C#N)N" +SNQ SMILES "OpenEye OEToolkits" 2.0.6 "c1ccn(c1)c2ccc(cc2C#N)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -SNQ acedrg 243 "dictionary generator" -SNQ acedrg_database 11 "data source" -SNQ rdkit 2017.03.2 "Chemoinformatics tool" -SNQ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SNQ acedrg 326 "dictionary generator" +SNQ acedrg_database 12 "data source" +SNQ rdkit 2023.03.3 "Chemoinformatics tool" +SNQ servalcat 0.4.120 'optimization tool' diff --git a/s/SOV.cif b/s/SOV.cif index 13badcd80..8e9391cd9 100644 --- a/s/SOV.cif +++ b/s/SOV.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,78 +7,109 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -SOV SOV 5-[2,5-bis(oxidanylidene)pyrrol-1-yl]-2-methyl-benzenecarbonitrile NON-POLYMER 24 16 . -# +SOV SOV "5-[2,5-bis(oxidanylidene)pyrrol-1-yl]-2-methyl-benzenecarbonitrile" NON-POLYMER 24 16 . + data_comp_SOV -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SOV N1 N NSP 0 21.411 113.266 16.780 -SOV C4 C CSP 0 21.655 113.303 15.658 -SOV C5 C CR6 0 21.776 112.295 13.398 -SOV C6 C CH3 0 21.215 110.989 13.906 -SOV C7 C CR16 0 22.107 112.432 12.047 -SOV C8 C CR16 0 22.625 113.619 11.548 -SOV C10 C CR15 0 23.660 118.135 11.352 -SOV N N NR5 0 23.353 115.915 11.891 -SOV C C CR5 0 24.600 116.059 11.271 -SOV O O O 0 25.404 115.177 11.107 -SOV C1 C CR6 0 22.819 114.689 12.400 -SOV C11 C CR15 0 24.701 117.487 10.879 -SOV C2 C CR16 0 22.501 114.587 13.751 -SOV C3 C CR6 0 21.980 113.395 14.257 -SOV C9 C CR5 0 22.709 117.158 11.938 -SOV O1 O O 0 21.602 117.355 12.373 -SOV H1 H H 0 20.334 111.139 14.284 -SOV H2 H H 0 21.801 110.628 14.591 -SOV H3 H H 0 21.146 110.353 13.175 -SOV H4 H H 0 21.975 111.703 11.463 -SOV H5 H H 0 22.842 113.695 10.636 -SOV H6 H H 0 23.531 119.065 11.328 -SOV H7 H H 0 25.399 117.859 10.373 -SOV H8 H H 0 22.636 115.320 14.326 +SOV N1 N1 N NSP 0 3.925 0.009 -2.156 +SOV C4 C1 C CSP 0 3.049 0.069 -1.424 +SOV C5 C2 C CR6 0 2.169 0.507 0.836 +SOV C6 C3 C CH3 0 3.552 0.833 1.349 +SOV C7 C4 C CR16 0 1.070 0.569 1.681 +SOV C8 C5 C CR16 0 -0.210 0.263 1.249 +SOV C10 C6 C CR15 0 -3.737 -0.389 -1.743 +SOV N N2 N NH0 0 -1.746 -0.398 -0.556 +SOV C C7 C CR5 0 -2.728 -1.091 0.176 +SOV O O1 O O 0 -2.566 -1.634 1.240 +SOV C1 C8 C CR6 0 -0.429 -0.049 -0.084 +SOV C11 C9 C CR15 0 -3.974 -1.035 -0.627 +SOV C2 C10 C CR16 0 0.658 -0.153 -0.942 +SOV C3 C11 C CR6 0 1.944 0.145 -0.500 +SOV C9 C12 C CR5 0 -2.316 0.039 -1.765 +SOV O1 O2 O O 0 -1.753 0.663 -2.629 +SOV H1 H1 H H 0 4.145 0.080 1.190 +SOV H2 H2 H H 0 3.521 1.018 2.304 +SOV H3 H3 H H 0 3.895 1.614 0.883 +SOV H4 H4 H H 0 1.200 0.811 2.583 +SOV H5 H5 H H 0 -0.933 0.332 1.847 +SOV H6 H6 H H 0 -4.360 -0.219 -2.427 +SOV H7 H7 H H 0 -4.799 -1.407 -0.367 +SOV H8 H8 H H 0 0.523 -0.395 -1.849 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SOV N1 N(CC[6a]) +SOV C4 C(C[6a]C[6a]2)(N) +SOV C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<3>,2|H<1>} +SOV C6 C(C[6a]C[6a]2)(H)3 +SOV C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|N<3>} +SOV C8 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +SOV C10 C[5](C[5]C[5]H)(C[5]N[5]O)(H){1|C<3>,1|O<1>} +SOV N N[5](C[6a]C[6a]2)(C[5]C[5]O)2{2|C<3>,4|H<1>} +SOV C C[5](N[5]C[6a]C[5])(C[5]C[5]H)(O){1|H<1>,1|O<1>,2|C<3>} +SOV O O(C[5]C[5]N[5]) +SOV C1 C[6a](C[6a]C[6a]H)2(N[5]C[5]2){1|C<2>,1|H<1>,2|O<1>,3|C<3>} +SOV C11 C[5](C[5]C[5]H)(C[5]N[5]O)(H){1|C<3>,1|O<1>} +SOV C2 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,3|C<3>} +SOV C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN){1|C<3>,1|H<1>,1|N<3>} +SOV C9 C[5](N[5]C[6a]C[5])(C[5]C[5]H)(O){1|H<1>,1|O<1>,2|C<3>} +SOV O1 O(C[5]C[5]N[5]) +SOV H1 H(CC[6a]HH) +SOV H2 H(CC[6a]HH) +SOV H3 H(CC[6a]HH) +SOV H4 H(C[6a]C[6a]2) +SOV H5 H(C[6a]C[6a]2) +SOV H6 H(C[5]C[5]2) +SOV H7 H(C[5]C[5]2) +SOV H8 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SOV C O DOUBLE n 1.205 0.0100 1.205 0.0100 -SOV C C11 SINGLE n 1.484 0.0100 1.484 0.0100 -SOV C10 C11 DOUBLE n 1.315 0.0114 1.315 0.0114 -SOV N C SINGLE n 1.399 0.0100 1.399 0.0100 -SOV C10 C9 SINGLE n 1.484 0.0100 1.484 0.0100 -SOV C7 C8 SINGLE y 1.384 0.0100 1.384 0.0100 -SOV C8 C1 DOUBLE y 1.379 0.0105 1.379 0.0105 -SOV N C9 SINGLE n 1.399 0.0100 1.399 0.0100 -SOV N C1 SINGLE n 1.430 0.0100 1.430 0.0100 -SOV C5 C7 DOUBLE y 1.392 0.0100 1.392 0.0100 -SOV C9 O1 DOUBLE n 1.205 0.0100 1.205 0.0100 -SOV C1 C2 SINGLE y 1.390 0.0100 1.390 0.0100 -SOV C5 C6 SINGLE n 1.502 0.0188 1.502 0.0188 -SOV C5 C3 SINGLE y 1.397 0.0144 1.397 0.0144 -SOV C2 C3 DOUBLE y 1.392 0.0107 1.392 0.0107 -SOV C4 C3 SINGLE n 1.440 0.0102 1.440 0.0102 -SOV N1 C4 TRIPLE n 1.149 0.0200 1.149 0.0200 -SOV C6 H1 SINGLE n 1.089 0.0100 0.971 0.0135 -SOV C6 H2 SINGLE n 1.089 0.0100 0.971 0.0135 -SOV C6 H3 SINGLE n 1.089 0.0100 0.971 0.0135 -SOV C7 H4 SINGLE n 1.082 0.0130 0.943 0.0173 -SOV C8 H5 SINGLE n 1.082 0.0130 0.940 0.0129 -SOV C10 H6 SINGLE n 1.082 0.0130 0.939 0.0109 -SOV C11 H7 SINGLE n 1.082 0.0130 0.939 0.0109 -SOV C2 H8 SINGLE n 1.082 0.0130 0.942 0.0168 +SOV C O DOUBLE n 1.205 0.0100 1.205 0.0100 +SOV C C11 SINGLE n 1.485 0.0100 1.485 0.0100 +SOV C10 C11 DOUBLE n 1.315 0.0109 1.315 0.0109 +SOV N C SINGLE n 1.399 0.0100 1.399 0.0100 +SOV C10 C9 SINGLE n 1.485 0.0100 1.485 0.0100 +SOV C7 C8 SINGLE y 1.385 0.0105 1.385 0.0105 +SOV C8 C1 DOUBLE y 1.383 0.0101 1.383 0.0101 +SOV N C9 SINGLE n 1.399 0.0100 1.399 0.0100 +SOV N C1 SINGLE n 1.430 0.0100 1.430 0.0100 +SOV C5 C7 DOUBLE y 1.388 0.0113 1.388 0.0113 +SOV C9 O1 DOUBLE n 1.205 0.0100 1.205 0.0100 +SOV C1 C2 SINGLE y 1.383 0.0113 1.383 0.0113 +SOV C5 C6 SINGLE n 1.502 0.0186 1.502 0.0186 +SOV C5 C3 SINGLE y 1.402 0.0100 1.402 0.0100 +SOV C2 C3 DOUBLE y 1.392 0.0100 1.392 0.0100 +SOV C4 C3 SINGLE n 1.442 0.0100 1.442 0.0100 +SOV N1 C4 TRIPLE n 1.143 0.0104 1.143 0.0104 +SOV C6 H1 SINGLE n 1.092 0.0100 0.972 0.0144 +SOV C6 H2 SINGLE n 1.092 0.0100 0.972 0.0144 +SOV C6 H3 SINGLE n 1.092 0.0100 0.972 0.0144 +SOV C7 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +SOV C8 H5 SINGLE n 1.085 0.0150 0.942 0.0132 +SOV C10 H6 SINGLE n 1.085 0.0150 0.941 0.0120 +SOV C11 H7 SINGLE n 1.085 0.0150 0.941 0.0120 +SOV C2 H8 SINGLE n 1.085 0.0150 0.949 0.0164 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -87,46 +117,47 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SOV C3 C4 N1 177.968 1.50 -SOV C7 C5 C6 120.033 1.50 -SOV C7 C5 C3 118.596 1.50 -SOV C6 C5 C3 121.371 1.50 -SOV C5 C6 H1 109.545 1.50 -SOV C5 C6 H2 109.545 1.50 -SOV C5 C6 H3 109.545 1.50 -SOV H1 C6 H2 109.348 1.50 -SOV H1 C6 H3 109.348 1.50 -SOV H2 C6 H3 109.348 1.50 -SOV C8 C7 C5 120.847 1.50 -SOV C8 C7 H4 119.701 1.50 -SOV C5 C7 H4 119.452 1.50 -SOV C7 C8 C1 119.490 1.50 -SOV C7 C8 H5 120.309 1.50 -SOV C1 C8 H5 120.195 1.50 -SOV C11 C10 C9 109.095 1.50 -SOV C11 C10 H6 125.906 1.50 -SOV C9 C10 H6 124.999 1.80 -SOV C N C9 109.577 1.50 -SOV C N C1 125.212 1.50 -SOV C9 N C1 125.212 1.50 -SOV O C C11 128.650 1.50 -SOV O C N 125.234 1.50 -SOV C11 C N 106.117 1.50 -SOV C8 C1 N 119.632 1.50 -SOV C8 C1 C2 120.985 1.50 -SOV N C1 C2 119.382 1.50 -SOV C C11 C10 109.095 1.50 -SOV C C11 H7 124.999 1.80 -SOV C10 C11 H7 125.906 1.50 -SOV C1 C2 C3 120.109 1.50 -SOV C1 C2 H8 120.097 1.50 -SOV C3 C2 H8 119.794 1.50 -SOV C5 C3 C2 119.978 1.50 -SOV C5 C3 C4 120.155 1.54 -SOV C2 C3 C4 119.867 1.50 -SOV C10 C9 N 106.116 1.50 -SOV C10 C9 O1 128.651 1.50 -SOV N C9 O1 125.234 1.50 +SOV C3 C4 N1 180.000 3.00 +SOV C7 C5 C6 120.102 1.50 +SOV C7 C5 C3 118.028 1.50 +SOV C6 C5 C3 121.870 1.50 +SOV C5 C6 H1 109.560 1.50 +SOV C5 C6 H2 109.560 1.50 +SOV C5 C6 H3 109.560 1.50 +SOV H1 C6 H2 109.334 1.91 +SOV H1 C6 H3 109.334 1.91 +SOV H2 C6 H3 109.334 1.91 +SOV C8 C7 C5 122.154 1.50 +SOV C8 C7 H4 118.999 1.50 +SOV C5 C7 H4 118.847 1.50 +SOV C7 C8 C1 119.423 1.50 +SOV C7 C8 H5 120.306 1.50 +SOV C1 C8 H5 120.271 1.50 +SOV C11 C10 C9 109.091 1.50 +SOV C11 C10 H6 126.049 2.51 +SOV C9 C10 H6 124.860 2.84 +SOV C N C9 109.608 1.50 +SOV C N C1 125.196 1.50 +SOV C9 N C1 125.196 1.50 +SOV O C C11 128.583 1.50 +SOV O C N 125.313 1.50 +SOV C11 C N 106.105 1.50 +SOV C8 C1 N 119.945 1.50 +SOV C8 C1 C2 120.526 1.50 +SOV N C1 C2 119.529 1.50 +SOV C C11 C10 109.091 1.50 +SOV C C11 H7 124.860 2.84 +SOV C10 C11 H7 126.049 2.51 +SOV C1 C2 C3 119.907 1.50 +SOV C1 C2 H8 120.075 1.50 +SOV C3 C2 H8 120.017 1.50 +SOV C5 C3 C2 119.961 1.50 +SOV C5 C3 C4 120.124 1.81 +SOV C2 C3 C4 119.915 1.50 +SOV C10 C9 N 106.105 1.50 +SOV C10 C9 O1 128.583 1.50 +SOV N C9 O1 125.313 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -137,75 +168,94 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -SOV const_13 C8 C1 C2 C3 0.000 10.0 2 -SOV const_18 C1 C2 C3 C4 180.000 10.0 2 -SOV other_tor_1 N1 C4 C3 C5 90.000 10.0 1 -SOV const_24 C4 C3 C5 C6 0.000 10.0 2 -SOV sp2_sp3_1 C7 C5 C6 H1 150.000 10.0 6 -SOV const_sp2_sp2_3 C6 C5 C7 C8 180.000 5.0 2 -SOV const_sp2_sp2_5 C5 C7 C8 C1 0.000 5.0 2 -SOV const_11 N C1 C8 C7 180.000 10.0 2 -SOV sp2_sp2_1 C9 C10 C11 C 0.000 5.0 2 -SOV sp2_sp2_18 C11 C10 C9 O1 180.000 5.0 2 -SOV sp2_sp2_21 C8 C1 N C 180.000 5.0 2 -SOV sp2_sp2_15 O1 C9 N C 180.000 5.0 2 -SOV sp2_sp2_11 O C N C9 180.000 5.0 2 -SOV sp2_sp2_7 O C C11 C10 180.000 5.0 2 +SOV const_0 C8 C1 C2 C3 0.000 0.0 1 +SOV const_1 C1 C2 C3 C4 180.000 0.0 1 +SOV const_2 C4 C3 C5 C6 0.000 0.0 1 +SOV sp2_sp3_1 C7 C5 C6 H1 150.000 20.0 6 +SOV const_3 C6 C5 C7 C8 180.000 0.0 1 +SOV const_4 C5 C7 C8 C1 0.000 0.0 1 +SOV const_5 N C1 C8 C7 180.000 0.0 1 +SOV sp2_sp2_1 C9 C10 C11 C 0.000 5.0 1 +SOV sp2_sp2_2 C11 C10 C9 O1 180.000 5.0 1 +SOV sp2_sp2_3 C8 C1 N C 180.000 5.0 2 +SOV sp2_sp2_4 O1 C9 N C 180.000 5.0 1 +SOV sp2_sp2_5 O C N C9 180.000 5.0 1 +SOV sp2_sp2_6 O C C11 C10 180.000 5.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -SOV plan-1 C1 0.020 -SOV plan-1 C2 0.020 -SOV plan-1 C3 0.020 -SOV plan-1 C4 0.020 -SOV plan-1 C5 0.020 -SOV plan-1 C6 0.020 -SOV plan-1 C7 0.020 -SOV plan-1 C8 0.020 -SOV plan-1 H4 0.020 -SOV plan-1 H5 0.020 -SOV plan-1 H8 0.020 -SOV plan-1 N 0.020 -SOV plan-2 C10 0.020 -SOV plan-2 C11 0.020 -SOV plan-2 C9 0.020 -SOV plan-2 H6 0.020 -SOV plan-3 C 0.020 -SOV plan-3 C1 0.020 -SOV plan-3 C9 0.020 -SOV plan-3 N 0.020 -SOV plan-4 C 0.020 -SOV plan-4 C11 0.020 -SOV plan-4 N 0.020 -SOV plan-4 O 0.020 -SOV plan-5 C 0.020 -SOV plan-5 C10 0.020 -SOV plan-5 C11 0.020 -SOV plan-5 H7 0.020 -SOV plan-6 C10 0.020 -SOV plan-6 C9 0.020 -SOV plan-6 N 0.020 -SOV plan-6 O1 0.020 +SOV plan-1 C1 0.020 +SOV plan-1 C2 0.020 +SOV plan-1 C3 0.020 +SOV plan-1 C4 0.020 +SOV plan-1 C5 0.020 +SOV plan-1 C6 0.020 +SOV plan-1 C7 0.020 +SOV plan-1 C8 0.020 +SOV plan-1 H4 0.020 +SOV plan-1 H5 0.020 +SOV plan-1 H8 0.020 +SOV plan-1 N 0.020 +SOV plan-2 C10 0.020 +SOV plan-2 C11 0.020 +SOV plan-2 C9 0.020 +SOV plan-2 H6 0.020 +SOV plan-3 C 0.020 +SOV plan-3 C1 0.020 +SOV plan-3 C9 0.020 +SOV plan-3 N 0.020 +SOV plan-4 C 0.020 +SOV plan-4 C11 0.020 +SOV plan-4 N 0.020 +SOV plan-4 O 0.020 +SOV plan-5 C 0.020 +SOV plan-5 C10 0.020 +SOV plan-5 C11 0.020 +SOV plan-5 H7 0.020 +SOV plan-6 C10 0.020 +SOV plan-6 C9 0.020 +SOV plan-6 N 0.020 +SOV plan-6 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SOV ring-1 C5 YES +SOV ring-1 C7 YES +SOV ring-1 C8 YES +SOV ring-1 C1 YES +SOV ring-1 C2 YES +SOV ring-1 C3 YES +SOV ring-2 C10 NO +SOV ring-2 N NO +SOV ring-2 C NO +SOV ring-2 C11 NO +SOV ring-2 C9 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -SOV InChI InChI 1.03 InChI=1S/C12H8N2O2/c1-8-2-3-10(6-9(8)7-13)14-11(15)4-5-12(14)16/h2-6H,1H3 -SOV InChIKey InChI 1.03 USWFOGGKPGXVBB-UHFFFAOYSA-N -SOV SMILES_CANONICAL CACTVS 3.385 Cc1ccc(cc1C#N)N2C(=O)C=CC2=O -SOV SMILES CACTVS 3.385 Cc1ccc(cc1C#N)N2C(=O)C=CC2=O -SOV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1ccc(cc1C#N)N2C(=O)C=CC2=O -SOV SMILES "OpenEye OEToolkits" 2.0.6 Cc1ccc(cc1C#N)N2C(=O)C=CC2=O +SOV InChI InChI 1.03 "InChI=1S/C12H8N2O2/c1-8-2-3-10(6-9(8)7-13)14-11(15)4-5-12(14)16/h2-6H,1H3" +SOV InChIKey InChI 1.03 USWFOGGKPGXVBB-UHFFFAOYSA-N +SOV SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1C#N)N2C(=O)C=CC2=O" +SOV SMILES CACTVS 3.385 "Cc1ccc(cc1C#N)N2C(=O)C=CC2=O" +SOV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1C#N)N2C(=O)C=CC2=O" +SOV SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1C#N)N2C(=O)C=CC2=O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -SOV acedrg 243 "dictionary generator" -SOV acedrg_database 11 "data source" -SOV rdkit 2017.03.2 "Chemoinformatics tool" -SOV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SOV acedrg 326 "dictionary generator" +SOV acedrg_database 12 "data source" +SOV rdkit 2023.03.3 "Chemoinformatics tool" +SOV servalcat 0.4.120 'optimization tool' diff --git a/s/SSJ.cif b/s/SSJ.cif index 29ad50997..d0748fd6d 100644 --- a/s/SSJ.cif +++ b/s/SSJ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,159 +7,230 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -SSJ SSJ "2'-deoxy-5-[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)ethynyl]uridine 5'-(tetrahydrogen triphosphate)" NON-POLYMER 64 40 . -# +SSJ SSJ "2'-deoxy-5-[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)ethynyl]uridine 5'-(tetrahydrogen triphosphate)" NON-POLYMER 64 40 . + data_comp_SSJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SSJ N1 N NR6 0 19.437 -20.360 -6.656 -SSJ C2 C CR6 0 19.120 -20.934 -5.427 -SSJ O2 O O 0 18.900 -22.130 -5.277 -SSJ N3 N NR6 0 19.073 -20.064 -4.359 -SSJ C4 C CR6 0 19.297 -18.706 -4.390 -SSJ O4 O O 0 19.218 -18.052 -3.340 -SSJ C5 C CR6 0 19.611 -18.154 -5.681 -SSJ C6 C CR16 0 19.667 -18.997 -6.782 -SSJ PA P P 0 21.494 -17.240 -10.982 -SSJ PB P P 0 19.119 -15.661 -10.291 -SSJ PG P P 0 19.424 -13.036 -11.597 -SSJ "C1'" C CH1 0 19.495 -21.246 -7.861 -SSJ O1A O OP -1 22.896 -17.191 -10.471 -SSJ O1B O O 0 18.447 -16.203 -11.509 -SSJ O1G O OP -1 18.464 -13.416 -12.698 -SSJ "C2'" C CH2 0 18.200 -21.272 -8.674 -SSJ O2A O O 0 21.281 -17.277 -12.459 -SSJ O2B O OP -1 18.624 -16.054 -8.939 -SSJ O2G O O 0 19.158 -11.657 -11.044 -SSJ "C3'" C CH1 0 18.551 -20.546 -9.966 -SSJ "O3'" O OH1 0 17.860 -21.120 -11.071 -SSJ C30 C CSP 0 19.866 -16.748 -5.833 -SSJ C31 C CSP 0 20.133 -15.592 -5.980 -SSJ C32 C CR5 0 20.502 -14.246 -6.233 -SSJ C33 C CR15 0 21.649 -13.821 -6.942 -SSJ C34 C CT 0 21.678 -12.305 -7.057 -SSJ N35 N NT 0 20.642 -11.916 -6.039 -SSJ C36 C CT 0 19.701 -13.052 -5.758 -SSJ C37 C CH3 0 23.033 -11.726 -6.648 -SSJ C38 C CH3 0 21.318 -11.852 -8.471 -SSJ C39 C CH3 0 18.376 -12.941 -6.511 -SSJ O3A O O2 0 20.683 -15.994 -10.379 -SSJ O3B O O2 0 19.141 -14.063 -10.384 -SSJ O3G O OP -1 20.867 -13.239 -11.986 -SSJ "C4'" C CH1 0 20.050 -20.789 -10.086 -SSJ "O4'" O O2 0 20.529 -20.783 -8.725 -SSJ C40 C CH3 0 19.446 -13.112 -4.254 -SSJ O41 O OH1 0 19.984 -10.660 -6.284 -SSJ "C5'" C CH2 0 20.810 -19.781 -10.914 -SSJ "O5'" O O2 0 20.721 -18.469 -10.298 -SSJ HN3 H H 0 18.877 -20.430 -3.572 -SSJ H6 H H 0 19.869 -18.650 -7.626 -SSJ "H1'" H H 0 19.718 -22.174 -7.580 -SSJ "H2'" H H 0 17.918 -22.195 -8.854 -SSJ "H2'A" H H 0 17.476 -20.811 -8.196 -SSJ "H3'" H H 0 18.353 -19.581 -9.892 -SSJ "HO3'" H H 0 18.070 -20.698 -11.777 -SSJ H33 H H 0 22.319 -14.376 -7.305 -SSJ H37 H H 0 23.030 -11.523 -5.699 -SSJ H37A H H 0 23.211 -10.913 -7.146 -SSJ H37B H H 0 23.732 -12.373 -6.832 -SSJ H38 H H 0 20.428 -12.161 -8.696 -SSJ H38A H H 0 21.954 -12.225 -9.102 -SSJ H38B H H 0 21.345 -10.884 -8.526 -SSJ H39 H H 0 17.930 -13.802 -6.513 -SSJ H39A H H 0 18.542 -12.662 -7.424 -SSJ H39B H H 0 17.809 -12.286 -6.073 -SSJ "H4'" H H 0 20.202 -21.685 -10.471 -SSJ H40 H H 0 20.259 -13.378 -3.795 -SSJ H40A H H 0 18.746 -13.758 -4.070 -SSJ H40B H H 0 19.169 -12.238 -3.938 -SSJ HO41 H H 0 19.787 -10.309 -5.536 -SSJ "H5'" H H 0 20.429 -19.749 -11.826 -SSJ "H5'A" H H 0 21.758 -20.055 -10.981 +SSJ N1 N1 N NH0 0 19.463 -20.333 -6.677 +SSJ C2 C2 C CR6 0 19.100 -20.870 -5.451 +SSJ O2 O2 O O 0 18.842 -22.053 -5.285 +SSJ N3 N3 N NH1 0 19.053 -19.974 -4.410 +SSJ C4 C4 C CR6 0 19.319 -18.622 -4.464 +SSJ O4 O4 O O 0 19.233 -17.944 -3.440 +SSJ C5 C5 C CR6 0 19.671 -18.133 -5.721 +SSJ C6 C6 C CR16 0 19.732 -19.000 -6.806 +SSJ PA PA P P 0 21.468 -17.304 -11.088 +SSJ PB PB P P 0 19.182 -15.642 -10.322 +SSJ PG PG P P 0 19.465 -13.043 -11.711 +SSJ "C1'" C1* C CH1 0 19.526 -21.259 -7.853 +SSJ O1A O1A O OP -1 22.891 -17.312 -10.665 +SSJ O1B O1B O O 0 18.484 -16.187 -11.505 +SSJ O1G O1G O OP -1 18.443 -13.451 -12.754 +SSJ "C2'" C2* C CH2 0 18.225 -21.328 -8.664 +SSJ O2A O2A O O 0 21.156 -17.281 -12.541 +SSJ O2B O2B O OP -1 18.692 -15.971 -8.967 +SSJ O2G O2G O O 0 19.217 -11.647 -11.175 +SSJ "C3'" C3* C CH1 0 18.548 -20.629 -9.980 +SSJ "O3'" O3* O OH1 0 17.841 -21.256 -11.050 +SSJ C30 C30 C CSP 0 19.962 -16.736 -5.853 +SSJ C31 C31 C CSP 0 20.223 -15.580 -6.010 +SSJ C32 C32 C CR5 0 20.549 -14.224 -6.244 +SSJ C33 C33 C CR15 0 21.645 -13.769 -6.908 +SSJ C34 C34 C CT 0 21.651 -12.258 -7.041 +SSJ N35 N35 N N30 0 20.593 -11.888 -6.042 +SSJ C36 C36 C CT 0 19.690 -13.061 -5.775 +SSJ C37 C37 C CH3 0 22.967 -11.657 -6.560 +SSJ C38 C38 C CH3 0 21.359 -11.841 -8.485 +SSJ C39 C39 C CH3 0 18.363 -13.026 -6.538 +SSJ O3A O3A O O2 0 20.727 -16.057 -10.414 +SSJ O3B O3B O O2 0 19.268 -14.049 -10.455 +SSJ O3G O3G O OP -1 20.892 -13.242 -12.184 +SSJ "C4'" C4* C CH1 0 20.064 -20.835 -10.105 +SSJ "O4'" O4* O O2 0 20.548 -20.820 -8.744 +SSJ C40 C40 C CH3 0 19.452 -13.099 -4.268 +SSJ O41 O41 O OH1 0 19.959 -10.620 -6.296 +SSJ "C5'" C5* C CH2 0 20.817 -19.822 -10.936 +SSJ "O5'" O5* O O2 0 20.690 -18.495 -10.357 +SSJ HN3 HN3 H H 0 18.828 -20.310 -3.627 +SSJ H6 H6 H H 0 19.971 -18.661 -7.658 +SSJ "H1'" H1' H H 0 19.763 -22.173 -7.539 +SSJ "H2'" H2' H H 0 17.504 -20.872 -8.201 +SSJ "H2'A" H2'A H H 0 17.962 -22.249 -8.818 +SSJ "H3'" H3' H H 0 18.320 -19.665 -9.929 +SSJ "HO3'" HO3' H H 0 17.910 -20.795 -11.750 +SSJ H33 H33 H H 0 22.328 -14.322 -7.253 +SSJ H37 H37 H H 0 23.702 -11.967 -7.125 +SSJ H37A H37A H H 0 23.135 -11.937 -5.640 +SSJ H37B H37B H H 0 22.919 -10.681 -6.590 +SSJ H38 H38 H H 0 21.347 -10.866 -8.558 +SSJ H38A H38A H H 0 20.488 -12.190 -8.753 +SSJ H38B H38B H H 0 22.044 -12.205 -9.080 +SSJ H39 H39 H H 0 17.857 -13.844 -6.360 +SSJ H39A H39A H H 0 18.542 -12.964 -7.496 +SSJ H39B H39B H H 0 17.837 -12.250 -6.260 +SSJ "H4'" H4' H H 0 20.236 -21.732 -10.494 +SSJ H40 H40 H H 0 18.960 -12.301 -3.990 +SSJ H40A H40A H H 0 20.311 -13.121 -3.805 +SSJ H40B H40B H H 0 18.941 -13.899 -4.032 +SSJ HO41 HO41 H H 0 19.514 -10.352 -5.592 +SSJ "H5'" H5' H H 0 20.458 -19.819 -11.860 +SSJ "H5'A" H5'A H H 0 21.774 -20.077 -10.977 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SSJ N1 N[6a](C[5]C[5]O[5]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<2>,1|C<3>,2|C<4>,3|H<1>} +SSJ C2 C[6a](N[6a]C[6a]C[5])(N[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>} +SSJ O2 O(C[6a]N[6a]2) +SSJ N3 N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<2>,1|C<3>,1|C<4>} +SSJ C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +SSJ O4 O(C[6a]C[6a]N[6a]) +SSJ C5 C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CC){1|C<3>,1|C<4>,1|H<1>} +SSJ C6 C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|O<1>} +SSJ PA P(OC)(OP)(O)2 +SSJ PB P(OP)2(O)2 +SSJ PG P(OP)(O)3 +SSJ "C1'" C[5](N[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>} +SSJ O1A O(PO3) +SSJ O1B O(PO3) +SSJ O1G O(PO3) +SSJ "C2'" C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(H)2{1|C<4>,1|H<1>,2|C<3>} +SSJ O2A O(PO3) +SSJ O2B O(PO3) +SSJ O2G O(PO3) +SSJ "C3'" C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +SSJ "O3'" O(C[5]C[5]2H)(H) +SSJ C30 C(C[6a]C[6a]2)(CC[5]) +SSJ C31 C(C[5]C[5]2)(CC[6a]) +SSJ C32 C[5](C[5]N[5]CC)(C[5]C[5]H)(CC){1|O<2>,2|C<4>} +SSJ C33 C[5](C[5]N[5]CC)(C[5]C[5]C)(H){1|O<2>,2|C<4>} +SSJ C34 C[5](C[5]C[5]H)(N[5]C[5]O)(CH3)2{1|C<2>,2|C<4>} +SSJ N35 N[5](C[5]C[5]CC)2(OH){1|C<2>,1|H<1>} +SSJ C36 C[5](C[5]C[5]C)(N[5]C[5]O)(CH3)2{1|H<1>,2|C<4>} +SSJ C37 C(C[5]C[5]N[5]C)(H)3 +SSJ C38 C(C[5]C[5]N[5]C)(H)3 +SSJ C39 C(C[5]C[5]N[5]C)(H)3 +SSJ O3A O(PO3)2 +SSJ O3B O(PO3)2 +SSJ O3G O(PO3) +SSJ "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>} +SSJ "O4'" O[5](C[5]N[6a]C[5]H)(C[5]C[5]CH){1|O<2>,2|C<3>,3|H<1>} +SSJ C40 C(C[5]C[5]N[5]C)(H)3 +SSJ O41 O(N[5]C[5]2)(H) +SSJ "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +SSJ "O5'" O(CC[5]HH)(PO3) +SSJ HN3 H(N[6a]C[6a]2) +SSJ H6 H(C[6a]C[6a]N[6a]) +SSJ "H1'" H(C[5]N[6a]C[5]O[5]) +SSJ "H2'" H(C[5]C[5]2H) +SSJ "H2'A" H(C[5]C[5]2H) +SSJ "H3'" H(C[5]C[5]2O) +SSJ "HO3'" H(OC[5]) +SSJ H33 H(C[5]C[5]2) +SSJ H37 H(CC[5]HH) +SSJ H37A H(CC[5]HH) +SSJ H37B H(CC[5]HH) +SSJ H38 H(CC[5]HH) +SSJ H38A H(CC[5]HH) +SSJ H38B H(CC[5]HH) +SSJ H39 H(CC[5]HH) +SSJ H39A H(CC[5]HH) +SSJ H39B H(CC[5]HH) +SSJ "H4'" H(C[5]C[5]O[5]C) +SSJ H40 H(CC[5]HH) +SSJ H40A H(CC[5]HH) +SSJ H40B H(CC[5]HH) +SSJ HO41 H(ON[5]) +SSJ "H5'" H(CC[5]HO) +SSJ "H5'A" H(CC[5]HO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SSJ N1 C2 SINGLE y 1.381 0.0100 1.381 0.0100 -SSJ C2 O2 DOUBLE n 1.224 0.0111 1.224 0.0111 -SSJ C2 N3 SINGLE y 1.373 0.0100 1.373 0.0100 -SSJ N3 C4 SINGLE y 1.376 0.0151 1.376 0.0151 -SSJ C4 O4 DOUBLE n 1.239 0.0100 1.239 0.0100 -SSJ C4 C5 SINGLE y 1.439 0.0100 1.439 0.0100 -SSJ N1 C6 SINGLE y 1.378 0.0100 1.378 0.0100 -SSJ C5 C6 DOUBLE y 1.385 0.0118 1.385 0.0118 -SSJ PA O3A SINGLE n 1.604 0.0133 1.604 0.0133 -SSJ PA "O5'" SINGLE n 1.604 0.0133 1.604 0.0133 -SSJ PA O1A SINGLE n 1.493 0.0122 1.493 0.0122 -SSJ PB O2B SINGLE n 1.493 0.0157 1.493 0.0157 -SSJ PB O3A SINGLE n 1.601 0.0114 1.601 0.0114 -SSJ PG O3G SINGLE n 1.509 0.0200 1.509 0.0200 -SSJ PG O3B SINGLE n 1.614 0.0178 1.614 0.0178 -SSJ N1 "C1'" SINGLE n 1.476 0.0163 1.476 0.0163 -SSJ PB O1B DOUBLE n 1.493 0.0157 1.493 0.0157 -SSJ PG O1G SINGLE n 1.509 0.0200 1.509 0.0200 -SSJ "C1'" "C2'" SINGLE n 1.523 0.0130 1.523 0.0130 -SSJ PA O2A DOUBLE n 1.493 0.0122 1.493 0.0122 -SSJ PG O2G DOUBLE n 1.509 0.0200 1.509 0.0200 -SSJ "C2'" "C3'" SINGLE n 1.522 0.0100 1.522 0.0100 -SSJ "C3'" "O3'" SINGLE n 1.424 0.0100 1.424 0.0100 -SSJ C5 C30 SINGLE n 1.436 0.0100 1.436 0.0100 -SSJ C30 C31 TRIPLE n 1.196 0.0153 1.196 0.0153 -SSJ C31 C32 SINGLE n 1.419 0.0164 1.419 0.0164 -SSJ C32 C36 SINGLE n 1.514 0.0156 1.514 0.0156 -SSJ C32 C33 DOUBLE n 1.417 0.0200 1.417 0.0200 -SSJ C33 C34 SINGLE n 1.523 0.0192 1.523 0.0192 -SSJ C34 C37 SINGLE n 1.526 0.0100 1.526 0.0100 -SSJ C34 N35 SINGLE n 1.499 0.0100 1.499 0.0100 -SSJ N35 C36 SINGLE n 1.499 0.0100 1.499 0.0100 -SSJ N35 O41 SINGLE n 1.436 0.0100 1.436 0.0100 -SSJ C36 C40 SINGLE n 1.527 0.0100 1.527 0.0100 -SSJ C34 C38 SINGLE n 1.526 0.0100 1.526 0.0100 -SSJ C36 C39 SINGLE n 1.527 0.0100 1.527 0.0100 -SSJ PB O3B SINGLE n 1.601 0.0114 1.601 0.0114 -SSJ "C3'" "C4'" SINGLE n 1.526 0.0115 1.526 0.0115 -SSJ "C4'" "O4'" SINGLE n 1.445 0.0100 1.445 0.0100 -SSJ "C1'" "O4'" SINGLE n 1.422 0.0100 1.422 0.0100 -SSJ "C4'" "C5'" SINGLE n 1.509 0.0100 1.509 0.0100 -SSJ "C5'" "O5'" SINGLE n 1.450 0.0166 1.450 0.0166 -SSJ N3 HN3 SINGLE n 1.016 0.0100 0.889 0.0200 -SSJ C6 H6 SINGLE n 1.082 0.0130 0.935 0.0116 -SSJ "C1'" "H1'" SINGLE n 1.089 0.0100 0.996 0.0200 -SSJ "C2'" "H2'" SINGLE n 1.089 0.0100 0.982 0.0200 -SSJ "C2'" "H2'A" SINGLE n 1.089 0.0100 0.982 0.0200 -SSJ "C3'" "H3'" SINGLE n 1.089 0.0100 0.988 0.0189 -SSJ "O3'" "HO3'" SINGLE n 0.970 0.0120 0.849 0.0200 -SSJ C33 H33 SINGLE n 1.082 0.0130 0.943 0.0200 -SSJ C37 H37 SINGLE n 1.089 0.0100 0.970 0.0163 -SSJ C37 H37A SINGLE n 1.089 0.0100 0.970 0.0163 -SSJ C37 H37B SINGLE n 1.089 0.0100 0.970 0.0163 -SSJ C38 H38 SINGLE n 1.089 0.0100 0.970 0.0163 -SSJ C38 H38A SINGLE n 1.089 0.0100 0.970 0.0163 -SSJ C38 H38B SINGLE n 1.089 0.0100 0.970 0.0163 -SSJ C39 H39 SINGLE n 1.089 0.0100 0.970 0.0163 -SSJ C39 H39A SINGLE n 1.089 0.0100 0.970 0.0163 -SSJ C39 H39B SINGLE n 1.089 0.0100 0.970 0.0163 -SSJ "C4'" "H4'" SINGLE n 1.089 0.0100 0.987 0.0170 -SSJ C40 H40 SINGLE n 1.089 0.0100 0.970 0.0163 -SSJ C40 H40A SINGLE n 1.089 0.0100 0.970 0.0163 -SSJ C40 H40B SINGLE n 1.089 0.0100 0.970 0.0163 -SSJ O41 HO41 SINGLE n 0.970 0.0120 0.849 0.0200 -SSJ "C5'" "H5'" SINGLE n 1.089 0.0100 0.989 0.0200 -SSJ "C5'" "H5'A" SINGLE n 1.089 0.0100 0.989 0.0200 +SSJ N1 C2 SINGLE y 1.381 0.0100 1.381 0.0100 +SSJ C2 O2 DOUBLE n 1.221 0.0100 1.221 0.0100 +SSJ C2 N3 SINGLE y 1.374 0.0100 1.374 0.0100 +SSJ N3 C4 SINGLE y 1.381 0.0100 1.381 0.0100 +SSJ C4 O4 DOUBLE n 1.231 0.0101 1.231 0.0101 +SSJ C4 C5 SINGLE y 1.400 0.0148 1.400 0.0148 +SSJ N1 C6 SINGLE y 1.360 0.0100 1.360 0.0100 +SSJ C5 C6 DOUBLE y 1.392 0.0151 1.392 0.0151 +SSJ PA O3A SINGLE n 1.600 0.0185 1.600 0.0185 +SSJ PA "O5'" SINGLE n 1.598 0.0100 1.598 0.0100 +SSJ PA O1A SINGLE n 1.485 0.0100 1.485 0.0100 +SSJ PB O2B SINGLE n 1.478 0.0100 1.478 0.0100 +SSJ PB O3A SINGLE n 1.602 0.0126 1.602 0.0126 +SSJ PG O3G SINGLE n 1.516 0.0200 1.516 0.0200 +SSJ PG O3B SINGLE n 1.620 0.0143 1.620 0.0143 +SSJ N1 "C1'" SINGLE n 1.478 0.0148 1.478 0.0148 +SSJ PB O1B DOUBLE n 1.478 0.0100 1.478 0.0100 +SSJ PG O1G SINGLE n 1.516 0.0200 1.516 0.0200 +SSJ "C1'" "C2'" SINGLE n 1.532 0.0100 1.532 0.0100 +SSJ PA O2A DOUBLE n 1.485 0.0100 1.485 0.0100 +SSJ PG O2G DOUBLE n 1.516 0.0200 1.516 0.0200 +SSJ "C2'" "C3'" SINGLE n 1.523 0.0101 1.523 0.0101 +SSJ "C3'" "O3'" SINGLE n 1.425 0.0128 1.425 0.0128 +SSJ C5 C30 SINGLE n 1.434 0.0140 1.434 0.0140 +SSJ C30 C31 TRIPLE n 1.196 0.0156 1.196 0.0156 +SSJ C31 C32 SINGLE n 1.407 0.0200 1.407 0.0200 +SSJ C32 C36 SINGLE n 1.517 0.0126 1.517 0.0126 +SSJ C32 C33 DOUBLE n 1.359 0.0200 1.359 0.0200 +SSJ C33 C34 SINGLE n 1.528 0.0186 1.528 0.0186 +SSJ C34 C37 SINGLE n 1.523 0.0103 1.523 0.0103 +SSJ C34 N35 SINGLE n 1.497 0.0100 1.497 0.0100 +SSJ N35 C36 SINGLE n 1.497 0.0100 1.497 0.0100 +SSJ N35 O41 SINGLE n 1.433 0.0100 1.433 0.0100 +SSJ C36 C40 SINGLE n 1.523 0.0103 1.523 0.0103 +SSJ C34 C38 SINGLE n 1.523 0.0103 1.523 0.0103 +SSJ C36 C39 SINGLE n 1.523 0.0103 1.523 0.0103 +SSJ PB O3B SINGLE n 1.601 0.0108 1.601 0.0108 +SSJ "C3'" "C4'" SINGLE n 1.530 0.0119 1.530 0.0119 +SSJ "C4'" "O4'" SINGLE n 1.445 0.0100 1.445 0.0100 +SSJ "C1'" "O4'" SINGLE n 1.422 0.0100 1.422 0.0100 +SSJ "C4'" "C5'" SINGLE n 1.507 0.0100 1.507 0.0100 +SSJ "C5'" "O5'" SINGLE n 1.445 0.0200 1.445 0.0200 +SSJ N3 HN3 SINGLE n 1.013 0.0120 0.881 0.0200 +SSJ C6 H6 SINGLE n 1.085 0.0150 0.949 0.0200 +SSJ "C1'" "H1'" SINGLE n 1.092 0.0100 0.996 0.0200 +SSJ "C2'" "H2'" SINGLE n 1.092 0.0100 0.970 0.0100 +SSJ "C2'" "H2'A" SINGLE n 1.092 0.0100 0.970 0.0100 +SSJ "C3'" "H3'" SINGLE n 1.092 0.0100 0.991 0.0181 +SSJ "O3'" "HO3'" SINGLE n 0.972 0.0180 0.839 0.0200 +SSJ C33 H33 SINGLE n 1.085 0.0150 0.944 0.0200 +SSJ C37 H37 SINGLE n 1.092 0.0100 0.976 0.0200 +SSJ C37 H37A SINGLE n 1.092 0.0100 0.976 0.0200 +SSJ C37 H37B SINGLE n 1.092 0.0100 0.976 0.0200 +SSJ C38 H38 SINGLE n 1.092 0.0100 0.976 0.0200 +SSJ C38 H38A SINGLE n 1.092 0.0100 0.976 0.0200 +SSJ C38 H38B SINGLE n 1.092 0.0100 0.976 0.0200 +SSJ C39 H39 SINGLE n 1.092 0.0100 0.976 0.0200 +SSJ C39 H39A SINGLE n 1.092 0.0100 0.976 0.0200 +SSJ C39 H39B SINGLE n 1.092 0.0100 0.976 0.0200 +SSJ "C4'" "H4'" SINGLE n 1.092 0.0100 0.990 0.0200 +SSJ C40 H40 SINGLE n 1.092 0.0100 0.976 0.0200 +SSJ C40 H40A SINGLE n 1.092 0.0100 0.976 0.0200 +SSJ C40 H40B SINGLE n 1.092 0.0100 0.976 0.0200 +SSJ O41 HO41 SINGLE n 0.972 0.0180 0.874 0.0200 +SSJ "C5'" "H5'" SINGLE n 1.092 0.0100 0.991 0.0200 +SSJ "C5'" "H5'A" SINGLE n 1.092 0.0100 0.991 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -168,125 +238,126 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SSJ C2 N1 C6 121.143 1.50 -SSJ C2 N1 "C1'" 118.315 1.50 -SSJ C6 N1 "C1'" 120.542 1.50 -SSJ N1 C2 O2 122.923 1.50 -SSJ N1 C2 N3 114.685 1.50 -SSJ O2 C2 N3 122.392 1.50 -SSJ C2 N3 C4 127.005 1.50 -SSJ C2 N3 HN3 115.634 1.79 -SSJ C4 N3 HN3 117.361 1.81 -SSJ N3 C4 O4 118.455 1.50 -SSJ N3 C4 C5 117.790 2.25 -SSJ O4 C4 C5 123.755 1.50 -SSJ C4 C5 C6 119.860 1.50 -SSJ C4 C5 C30 120.070 1.50 -SSJ C6 C5 C30 120.070 1.50 -SSJ N1 C6 C5 119.516 3.00 -SSJ N1 C6 H6 119.319 1.56 -SSJ C5 C6 H6 121.165 1.50 -SSJ O3A PA "O5'" 101.065 1.97 -SSJ O3A PA O1A 108.816 2.14 -SSJ O3A PA O2A 108.816 2.14 -SSJ "O5'" PA O1A 109.410 1.50 -SSJ "O5'" PA O2A 109.410 1.50 -SSJ O1A PA O2A 118.411 2.35 -SSJ O2B PB O3A 108.678 2.29 -SSJ O2B PB O1B 119.630 1.50 -SSJ O2B PB O3B 108.678 2.29 -SSJ O3A PB O1B 108.678 2.29 -SSJ O3A PB O3B 100.890 2.10 -SSJ O1B PB O3B 108.678 2.29 -SSJ O3G PG O3B 105.965 2.38 -SSJ O3G PG O1G 112.716 1.50 -SSJ O3G PG O2G 112.716 1.50 -SSJ O3B PG O1G 105.965 2.38 -SSJ O3B PG O2G 105.965 2.38 -SSJ O1G PG O2G 112.716 1.50 -SSJ N1 "C1'" "C2'" 114.268 1.50 -SSJ N1 "C1'" "O4'" 107.584 1.50 -SSJ N1 "C1'" "H1'" 109.342 1.50 -SSJ "C2'" "C1'" "O4'" 106.308 1.50 -SSJ "C2'" "C1'" "H1'" 109.741 1.50 -SSJ "O4'" "C1'" "H1'" 109.550 1.50 -SSJ "C1'" "C2'" "C3'" 102.834 1.50 -SSJ "C1'" "C2'" "H2'" 111.187 1.50 -SSJ "C1'" "C2'" "H2'A" 111.187 1.50 -SSJ "C3'" "C2'" "H2'" 111.310 1.50 -SSJ "C3'" "C2'" "H2'A" 111.310 1.50 -SSJ "H2'" "C2'" "H2'A" 108.952 1.50 -SSJ "C2'" "C3'" "O3'" 110.636 2.59 -SSJ "C2'" "C3'" "C4'" 102.800 1.50 -SSJ "C2'" "C3'" "H3'" 110.862 1.50 -SSJ "O3'" "C3'" "C4'" 110.527 2.37 -SSJ "O3'" "C3'" "H3'" 110.713 1.50 -SSJ "C4'" "C3'" "H3'" 110.775 1.50 -SSJ "C3'" "O3'" "HO3'" 109.026 2.38 -SSJ C5 C30 C31 177.439 1.64 -SSJ C30 C31 C32 176.657 2.60 -SSJ C31 C32 C36 123.452 2.05 -SSJ C31 C32 C33 125.973 2.87 -SSJ C36 C32 C33 110.576 2.72 -SSJ C32 C33 C34 110.827 2.72 -SSJ C32 C33 H33 126.222 1.73 -SSJ C34 C33 H33 122.951 1.50 -SSJ C33 C34 C37 112.915 1.50 -SSJ C33 C34 N35 102.310 1.50 -SSJ C33 C34 C38 112.915 1.50 -SSJ C37 C34 N35 112.069 3.00 -SSJ C37 C34 C38 110.865 1.50 -SSJ N35 C34 C38 112.069 3.00 -SSJ C34 N35 C36 109.056 3.00 -SSJ C34 N35 O41 111.437 3.00 -SSJ C36 N35 O41 111.437 3.00 -SSJ C32 C36 N35 102.310 1.50 -SSJ C32 C36 C40 112.150 1.63 -SSJ C32 C36 C39 112.150 1.63 -SSJ N35 C36 C40 112.069 3.00 -SSJ N35 C36 C39 112.069 3.00 -SSJ C40 C36 C39 111.128 1.50 -SSJ C34 C37 H37 109.677 1.50 -SSJ C34 C37 H37A 109.677 1.50 -SSJ C34 C37 H37B 109.677 1.50 -SSJ H37 C37 H37A 109.453 1.50 -SSJ H37 C37 H37B 109.453 1.50 -SSJ H37A C37 H37B 109.453 1.50 -SSJ C34 C38 H38 109.677 1.50 -SSJ C34 C38 H38A 109.677 1.50 -SSJ C34 C38 H38B 109.677 1.50 -SSJ H38 C38 H38A 109.453 1.50 -SSJ H38 C38 H38B 109.453 1.50 -SSJ H38A C38 H38B 109.453 1.50 -SSJ C36 C39 H39 109.538 1.50 -SSJ C36 C39 H39A 109.538 1.50 -SSJ C36 C39 H39B 109.538 1.50 -SSJ H39 C39 H39A 109.453 1.50 -SSJ H39 C39 H39B 109.453 1.50 -SSJ H39A C39 H39B 109.453 1.50 -SSJ PA O3A PB 132.542 3.00 -SSJ PG O3B PB 132.584 3.00 -SSJ "C3'" "C4'" "O4'" 105.770 1.50 -SSJ "C3'" "C4'" "C5'" 114.866 1.63 -SSJ "C3'" "C4'" "H4'" 109.069 1.50 -SSJ "O4'" "C4'" "C5'" 109.615 1.50 -SSJ "O4'" "C4'" "H4'" 108.698 1.50 -SSJ "C5'" "C4'" "H4'" 108.268 1.50 -SSJ "C4'" "O4'" "C1'" 109.692 1.50 -SSJ C36 C40 H40 109.538 1.50 -SSJ C36 C40 H40A 109.538 1.50 -SSJ C36 C40 H40B 109.538 1.50 -SSJ H40 C40 H40A 109.453 1.50 -SSJ H40 C40 H40B 109.453 1.50 -SSJ H40A C40 H40B 109.453 1.50 -SSJ N35 O41 HO41 108.514 2.96 -SSJ "C4'" "C5'" "O5'" 109.342 1.50 -SSJ "C4'" "C5'" "H5'" 109.624 1.50 -SSJ "C4'" "C5'" "H5'A" 109.624 1.50 -SSJ "O5'" "C5'" "H5'" 109.845 1.50 -SSJ "O5'" "C5'" "H5'A" 109.845 1.50 -SSJ "H5'" "C5'" "H5'A" 108.472 1.50 -SSJ PA "O5'" "C5'" 118.553 2.41 +SSJ C2 N1 C6 121.289 1.50 +SSJ C2 N1 "C1'" 117.925 1.50 +SSJ C6 N1 "C1'" 120.787 1.69 +SSJ N1 C2 O2 123.015 1.50 +SSJ N1 C2 N3 114.617 1.50 +SSJ O2 C2 N3 122.367 1.50 +SSJ C2 N3 C4 127.135 1.50 +SSJ C2 N3 HN3 115.603 3.00 +SSJ C4 N3 HN3 117.262 3.00 +SSJ N3 C4 O4 119.294 1.50 +SSJ N3 C4 C5 116.040 1.50 +SSJ O4 C4 C5 124.666 1.50 +SSJ C4 C5 C6 119.880 1.78 +SSJ C4 C5 C30 118.015 1.50 +SSJ C6 C5 C30 122.105 1.50 +SSJ N1 C6 C5 121.039 1.50 +SSJ N1 C6 H6 118.907 1.83 +SSJ C5 C6 H6 120.054 1.50 +SSJ O3A PA "O5'" 100.137 3.00 +SSJ O3A PA O1A 109.053 3.00 +SSJ O3A PA O2A 109.053 3.00 +SSJ "O5'" PA O1A 109.340 2.31 +SSJ "O5'" PA O2A 109.340 2.31 +SSJ O1A PA O2A 118.805 3.00 +SSJ O2B PB O3A 108.634 3.00 +SSJ O2B PB O1B 119.776 1.50 +SSJ O2B PB O3B 108.634 3.00 +SSJ O3A PB O1B 108.634 3.00 +SSJ O3A PB O3B 100.990 3.00 +SSJ O1B PB O3B 108.634 3.00 +SSJ O3G PG O3B 106.004 3.00 +SSJ O3G PG O1G 112.609 3.00 +SSJ O3G PG O2G 112.609 3.00 +SSJ O3B PG O1G 106.004 3.00 +SSJ O3B PG O2G 106.004 3.00 +SSJ O1G PG O2G 112.609 3.00 +SSJ N1 "C1'" "C2'" 114.169 1.50 +SSJ N1 "C1'" "O4'" 107.769 1.50 +SSJ N1 "C1'" "H1'" 109.124 1.71 +SSJ "C2'" "C1'" "O4'" 106.263 1.50 +SSJ "C2'" "C1'" "H1'" 109.883 1.50 +SSJ "O4'" "C1'" "H1'" 109.467 1.50 +SSJ "C1'" "C2'" "C3'" 102.658 2.13 +SSJ "C1'" "C2'" "H2'" 111.181 1.50 +SSJ "C1'" "C2'" "H2'A" 111.181 1.50 +SSJ "C3'" "C2'" "H2'" 111.287 1.86 +SSJ "C3'" "C2'" "H2'A" 111.287 1.86 +SSJ "H2'" "C2'" "H2'A" 109.095 1.50 +SSJ "C2'" "C3'" "O3'" 110.452 3.00 +SSJ "C2'" "C3'" "C4'" 102.581 1.50 +SSJ "C2'" "C3'" "H3'" 110.938 1.50 +SSJ "O3'" "C3'" "C4'" 110.611 3.00 +SSJ "O3'" "C3'" "H3'" 110.786 1.88 +SSJ "C4'" "C3'" "H3'" 110.734 1.65 +SSJ "C3'" "O3'" "HO3'" 108.690 3.00 +SSJ C5 C30 C31 180.000 3.00 +SSJ C30 C31 C32 180.000 3.00 +SSJ C31 C32 C36 122.535 3.00 +SSJ C31 C32 C33 127.390 1.50 +SSJ C36 C32 C33 110.076 3.00 +SSJ C32 C33 C34 111.304 3.00 +SSJ C32 C33 H33 124.945 1.50 +SSJ C34 C33 H33 123.751 1.50 +SSJ C33 C34 C37 112.927 1.50 +SSJ C33 C34 N35 102.713 2.09 +SSJ C33 C34 C38 112.927 1.50 +SSJ C37 C34 N35 112.173 3.00 +SSJ C37 C34 C38 111.010 1.50 +SSJ N35 C34 C38 112.173 3.00 +SSJ C34 N35 C36 108.354 3.00 +SSJ C34 N35 O41 110.624 3.00 +SSJ C36 N35 O41 110.624 3.00 +SSJ C32 C36 N35 102.713 2.09 +SSJ C32 C36 C40 112.573 1.50 +SSJ C32 C36 C39 112.573 1.50 +SSJ N35 C36 C40 112.173 3.00 +SSJ N35 C36 C39 112.173 3.00 +SSJ C40 C36 C39 111.096 1.50 +SSJ C34 C37 H37 109.611 1.50 +SSJ C34 C37 H37A 109.611 1.50 +SSJ C34 C37 H37B 109.611 1.50 +SSJ H37 C37 H37A 109.459 2.42 +SSJ H37 C37 H37B 109.459 2.42 +SSJ H37A C37 H37B 109.459 2.42 +SSJ C34 C38 H38 109.611 1.50 +SSJ C34 C38 H38A 109.611 1.50 +SSJ C34 C38 H38B 109.611 1.50 +SSJ H38 C38 H38A 109.459 2.42 +SSJ H38 C38 H38B 109.459 2.42 +SSJ H38A C38 H38B 109.459 2.42 +SSJ C36 C39 H39 109.515 1.50 +SSJ C36 C39 H39A 109.515 1.50 +SSJ C36 C39 H39B 109.515 1.50 +SSJ H39 C39 H39A 109.459 2.42 +SSJ H39 C39 H39B 109.459 2.42 +SSJ H39A C39 H39B 109.459 2.42 +SSJ PA O3A PB 133.108 3.00 +SSJ PG O3B PB 132.613 3.00 +SSJ "C3'" "C4'" "O4'" 105.546 1.50 +SSJ "C3'" "C4'" "C5'" 113.954 2.40 +SSJ "C3'" "C4'" "H4'" 109.033 1.50 +SSJ "O4'" "C4'" "C5'" 110.351 1.93 +SSJ "O4'" "C4'" "H4'" 108.778 1.50 +SSJ "C5'" "C4'" "H4'" 108.351 1.59 +SSJ "C4'" "O4'" "C1'" 109.881 1.50 +SSJ C36 C40 H40 109.515 1.50 +SSJ C36 C40 H40A 109.515 1.50 +SSJ C36 C40 H40B 109.515 1.50 +SSJ H40 C40 H40A 109.459 2.42 +SSJ H40 C40 H40B 109.459 2.42 +SSJ H40A C40 H40B 109.459 2.42 +SSJ N35 O41 HO41 108.516 3.00 +SSJ "C4'" "C5'" "O5'" 109.454 1.61 +SSJ "C4'" "C5'" "H5'" 109.589 1.50 +SSJ "C4'" "C5'" "H5'A" 109.589 1.50 +SSJ "O5'" "C5'" "H5'" 109.882 1.50 +SSJ "O5'" "C5'" "H5'A" 109.882 1.50 +SSJ "H5'" "C5'" "H5'A" 108.471 1.50 +SSJ PA "O5'" "C5'" 116.362 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -297,39 +368,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -SSJ const_sp2_sp2_3 O2 C2 N1 C6 180.000 5.0 2 -SSJ sp2_sp3_13 C2 N1 "C1'" "C2'" 150.000 10.0 6 -SSJ const_21 C5 C6 N1 C2 0.000 10.0 2 -SSJ sp3_sp3_53 PB O3B PG O3G -60.000 10.0 3 -SSJ sp3_sp3_4 N1 "C1'" "C2'" "C3'" -60.000 10.0 3 -SSJ sp3_sp3_100 N1 "C1'" "O4'" "C4'" 60.000 10.0 3 -SSJ sp3_sp3_11 "C1'" "C2'" "C3'" "O3'" 60.000 10.0 3 -SSJ sp3_sp3_55 "C2'" "C3'" "O3'" "HO3'" 180.000 10.0 3 -SSJ sp3_sp3_23 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 -SSJ const_sp2_sp2_7 O2 C2 N3 C4 180.000 5.0 2 -SSJ other_tor_3 C5 C30 C31 C32 180.000 10.0 1 -SSJ other_tor_4 C30 C31 C32 C36 90.000 10.0 1 -SSJ sp2_sp2_3 C31 C32 C33 C34 180.000 5.0 2 -SSJ sp2_sp3_5 C31 C32 C36 C40 -60.000 10.0 6 -SSJ sp2_sp3_8 C32 C33 C34 C37 120.000 10.0 6 -SSJ sp3_sp3_42 C37 C34 N35 O41 -60.000 10.0 3 -SSJ sp3_sp3_64 C38 C34 C37 H37 -60.000 10.0 3 -SSJ sp3_sp3_84 C37 C34 C38 H38 -60.000 10.0 3 -SSJ sp3_sp3_36 C40 C36 N35 O41 180.000 10.0 3 -SSJ sp3_sp3_67 C34 N35 O41 HO41 180.000 10.0 3 -SSJ sp3_sp3_93 C40 C36 C39 H39 -60.000 10.0 3 -SSJ sp3_sp3_75 C39 C36 C40 H40 -60.000 10.0 3 -SSJ sp3_sp3_29 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 -SSJ sp3_sp3_102 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 -SSJ sp3_sp3_111 "C4'" "C5'" "O5'" PA 180.000 10.0 3 -SSJ const_11 O4 C4 N3 C2 180.000 10.0 2 -SSJ const_16 O4 C4 C5 C30 0.000 10.0 2 -SSJ other_tor_1 C31 C30 C5 C4 90.000 10.0 1 -SSJ const_19 C30 C5 C6 N1 180.000 10.0 2 -SSJ sp3_sp3_44 PB O3A PA "O5'" -60.000 10.0 3 -SSJ sp3_sp3_46 "C5'" "O5'" PA O3A 180.000 10.0 3 -SSJ sp3_sp3_49 PA O3A PB O2B 180.000 10.0 3 -SSJ sp3_sp3_97 PG O3B PB O2B -60.000 10.0 3 +SSJ const_0 O2 C2 N1 C6 180.000 0.0 1 +SSJ sp2_sp3_1 C2 N1 "C1'" "C2'" 150.000 20.0 6 +SSJ const_1 C5 C6 N1 C2 0.000 0.0 1 +SSJ sp3_sp3_1 PB O3B PG O3G -60.000 10.0 3 +SSJ sp3_sp3_2 N1 "C1'" "C2'" "C3'" -60.000 10.0 3 +SSJ sp3_sp3_3 N1 "C1'" "O4'" "C4'" 60.000 10.0 3 +SSJ sp3_sp3_4 "C1'" "C2'" "C3'" "O3'" 60.000 10.0 3 +SSJ sp3_sp3_5 "C2'" "C3'" "O3'" "HO3'" 180.000 10.0 3 +SSJ sp3_sp3_6 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +SSJ const_2 O2 C2 N3 C4 180.000 0.0 1 +SSJ sp2_sp2_1 C31 C32 C33 C34 180.000 5.0 1 +SSJ sp2_sp3_2 C31 C32 C36 C40 -60.000 20.0 6 +SSJ sp2_sp3_3 C32 C33 C34 C37 120.000 20.0 6 +SSJ sp3_sp3_7 C37 C34 N35 O41 -60.000 10.0 3 +SSJ sp3_sp3_8 C38 C34 C37 H37 -60.000 10.0 3 +SSJ sp3_sp3_9 C37 C34 C38 H38 -60.000 10.0 3 +SSJ sp3_sp3_10 C40 C36 N35 O41 180.000 10.0 3 +SSJ sp3_sp3_11 C34 N35 O41 HO41 180.000 10.0 3 +SSJ sp3_sp3_12 C40 C36 C39 H39 -60.000 10.0 3 +SSJ sp3_sp3_13 C39 C36 C40 H40 -60.000 10.0 3 +SSJ sp3_sp3_14 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 +SSJ sp3_sp3_15 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +SSJ sp3_sp3_16 "C4'" "C5'" "O5'" PA 180.000 10.0 3 +SSJ const_3 O4 C4 N3 C2 180.000 0.0 1 +SSJ const_4 O4 C4 C5 C30 0.000 0.0 1 +SSJ const_5 C30 C5 C6 N1 180.000 0.0 1 +SSJ sp3_sp3_17 PB O3A PA "O5'" -60.000 10.0 3 +SSJ sp3_sp3_18 "C5'" "O5'" PA O3A 180.000 10.0 3 +SSJ sp3_sp3_19 PA O3A PB O2B 180.000 10.0 3 +SSJ sp3_sp3_20 PG O3B PB O2B -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -338,59 +407,84 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -SSJ chir_1 PA O3A "O5'" O1A both -SSJ chir_2 PB O3A O3B O2B both -SSJ chir_3 PG O3B O3G O1G both -SSJ chir_4 "C1'" "O4'" N1 "C2'" negative -SSJ chir_5 "C3'" "O3'" "C4'" "C2'" positive -SSJ chir_6 C34 N35 C33 C37 both -SSJ chir_7 N35 O41 C36 C34 negative -SSJ chir_8 C36 N35 C32 C40 both -SSJ chir_9 "C4'" "O4'" "C3'" "C5'" negative +SSJ chir_1 PA O3A "O5'" O1A both +SSJ chir_2 PB O3A O3B O2B both +SSJ chir_3 "C1'" "O4'" N1 "C2'" negative +SSJ chir_4 "C3'" "O3'" "C4'" "C2'" positive +SSJ chir_5 "C4'" "O4'" "C3'" "C5'" negative +SSJ chir_6 PG O3B O3G O1G both +SSJ chir_7 C34 N35 C33 C37 both +SSJ chir_8 N35 O41 C36 C34 both +SSJ chir_9 C36 N35 C32 C40 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -SSJ plan-1 "C1'" 0.020 -SSJ plan-1 C2 0.020 -SSJ plan-1 C30 0.020 -SSJ plan-1 C4 0.020 -SSJ plan-1 C5 0.020 -SSJ plan-1 C6 0.020 -SSJ plan-1 H6 0.020 -SSJ plan-1 HN3 0.020 -SSJ plan-1 N1 0.020 -SSJ plan-1 N3 0.020 -SSJ plan-1 O2 0.020 -SSJ plan-1 O4 0.020 -SSJ plan-2 C31 0.020 -SSJ plan-2 C32 0.020 -SSJ plan-2 C33 0.020 -SSJ plan-2 C36 0.020 -SSJ plan-3 C32 0.020 -SSJ plan-3 C33 0.020 -SSJ plan-3 C34 0.020 -SSJ plan-3 H33 0.020 +SSJ plan-1 "C1'" 0.020 +SSJ plan-1 C2 0.020 +SSJ plan-1 C30 0.020 +SSJ plan-1 C4 0.020 +SSJ plan-1 C5 0.020 +SSJ plan-1 C6 0.020 +SSJ plan-1 H6 0.020 +SSJ plan-1 HN3 0.020 +SSJ plan-1 N1 0.020 +SSJ plan-1 N3 0.020 +SSJ plan-1 O2 0.020 +SSJ plan-1 O4 0.020 +SSJ plan-2 C31 0.020 +SSJ plan-2 C32 0.020 +SSJ plan-2 C33 0.020 +SSJ plan-2 C36 0.020 +SSJ plan-3 C32 0.020 +SSJ plan-3 C33 0.020 +SSJ plan-3 C34 0.020 +SSJ plan-3 H33 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SSJ ring-1 N1 YES +SSJ ring-1 C2 YES +SSJ ring-1 N3 YES +SSJ ring-1 C4 YES +SSJ ring-1 C5 YES +SSJ ring-1 C6 YES +SSJ ring-2 C1' NO +SSJ ring-2 C2' NO +SSJ ring-2 C3' NO +SSJ ring-2 C4' NO +SSJ ring-2 O4' NO +SSJ ring-3 C32 NO +SSJ ring-3 C33 NO +SSJ ring-3 C34 NO +SSJ ring-3 N35 NO +SSJ ring-3 C36 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -SSJ SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(N2C(=O)NC(=O)C(C#CC1=CC(N(O)C1(C)C)(C)C)=C2)CC3O -SSJ SMILES_CANONICAL CACTVS 3.370 CC1(C)C=C(C#CC2=CN([C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)C(=O)NC2=O)C(C)(C)N1O -SSJ SMILES CACTVS 3.370 CC1(C)C=C(C#CC2=CN([CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)C(=O)NC2=O)C(C)(C)N1O -SSJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 CC1(C=C(C(N1O)(C)C)C#CC2=CN(C(=O)NC2=O)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)C -SSJ SMILES "OpenEye OEToolkits" 1.7.0 CC1(C=C(C(N1O)(C)C)C#CC2=CN(C(=O)NC2=O)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)C -SSJ InChI InChI 1.03 InChI=1S/C19H28N3O15P3/c1-18(2)8-12(19(3,4)22(18)26)6-5-11-9-21(17(25)20-16(11)24)15-7-13(23)14(35-15)10-34-39(30,31)37-40(32,33)36-38(27,28)29/h8-9,13-15,23,26H,7,10H2,1-4H3,(H,30,31)(H,32,33)(H,20,24,25)(H2,27,28,29)/t13-,14+,15+/m0/s1 -SSJ InChIKey InChI 1.03 GHJOELBEPYPBAG-RRFJBIMHSA-N +SSJ SMILES ACDLabs 12.01 "O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(N2C(=O)NC(=O)C(C#CC1=CC(N(O)C1(C)C)(C)C)=C2)CC3O" +SSJ SMILES_CANONICAL CACTVS 3.370 "CC1(C)C=C(C#CC2=CN([C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)C(=O)NC2=O)C(C)(C)N1O" +SSJ SMILES CACTVS 3.370 "CC1(C)C=C(C#CC2=CN([CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)C(=O)NC2=O)C(C)(C)N1O" +SSJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC1(C=C(C(N1O)(C)C)C#CC2=CN(C(=O)NC2=O)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)C" +SSJ SMILES "OpenEye OEToolkits" 1.7.0 "CC1(C=C(C(N1O)(C)C)C#CC2=CN(C(=O)NC2=O)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)C" +SSJ InChI InChI 1.03 "InChI=1S/C19H28N3O15P3/c1-18(2)8-12(19(3,4)22(18)26)6-5-11-9-21(17(25)20-16(11)24)15-7-13(23)14(35-15)10-34-39(30,31)37-40(32,33)36-38(27,28)29/h8-9,13-15,23,26H,7,10H2,1-4H3,(H,30,31)(H,32,33)(H,20,24,25)(H2,27,28,29)/t13-,14+,15+/m0/s1" +SSJ InChIKey InChI 1.03 GHJOELBEPYPBAG-RRFJBIMHSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -SSJ acedrg 243 "dictionary generator" -SSJ acedrg_database 11 "data source" -SSJ rdkit 2017.03.2 "Chemoinformatics tool" -SSJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SSJ acedrg 326 "dictionary generator" +SSJ acedrg_database 12 "data source" +SSJ rdkit 2023.03.3 "Chemoinformatics tool" +SSJ servalcat 0.4.120 'optimization tool' diff --git a/s/SWJ.cif b/s/SWJ.cif index 93a58a2a1..714253810 100644 --- a/s/SWJ.cif +++ b/s/SWJ.cif @@ -7,78 +7,109 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -SWJ SWJ 2-azanyl-~{N}-[(3~{S})-2-oxidanylidenehex-5-yn-3-yl]ethanamide NON-POLYMER 25 12 . +SWJ SWJ "2-azanyl-~{N}-[(3~{S})-2-oxidanylidenehex-5-yn-3-yl]ethanamide" NON-POLYMER 25 12 . data_comp_SWJ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SWJ C10 C CH2 0 -3.751 7.785 17.308 -SWJ C02 C C 0 -7.193 10.117 15.486 -SWJ C03 C CH3 0 -6.447 11.399 15.585 -SWJ C04 C CH1 0 -7.225 9.206 16.715 -SWJ C05 C CH2 0 -8.066 9.799 17.844 -SWJ C06 C CSP 0 -9.499 9.776 17.523 -SWJ C07 C CSP 0 -10.644 9.807 17.235 -SWJ C09 C C 0 -5.118 7.933 16.671 -SWJ N08 N NH1 0 -5.875 8.912 17.179 -SWJ N11 N NT3 1 -3.884 7.282 18.690 -SWJ O01 O O 0 -7.760 9.798 14.467 -SWJ O12 O O 0 -5.465 7.188 15.755 -SWJ H1 H H 0 -3.295 8.667 17.314 -SWJ H2 H H 0 -3.207 7.149 16.771 -SWJ H3 H H 0 -6.129 11.525 16.494 -SWJ H4 H H 0 -7.034 12.135 15.345 -SWJ H5 H H 0 -5.689 11.381 14.978 -SWJ H6 H H 0 -7.653 8.355 16.445 -SWJ H7 H H 0 -7.786 10.729 18.011 -SWJ H8 H H 0 -7.913 9.283 18.670 -SWJ H9 H H 0 -11.577 9.681 16.985 -SWJ H10 H H 0 -5.545 9.408 17.819 -SWJ H11 H H 0 -3.056 7.162 19.052 -SWJ H12 H H 0 -4.327 6.485 18.692 -SWJ H13 H H 0 -4.344 7.882 19.197 +SWJ C10 C1 C CH2 0 1.667 -1.173 1.753 +SWJ C02 C2 C C 0 -2.109 -0.568 -0.645 +SWJ C03 C3 C CH3 0 -3.353 0.153 -0.250 +SWJ C04 C4 C CH1 0 -0.811 0.238 -0.800 +SWJ C05 C5 C CH2 0 -0.506 0.503 -2.281 +SWJ C06 C6 C CSP 0 0.567 1.487 -2.459 +SWJ C07 C7 C CSP 0 1.428 2.279 -2.603 +SWJ C09 C8 C C 0 0.442 -0.443 1.234 +SWJ N08 N1 N NH1 0 0.289 -0.431 -0.110 +SWJ N11 N2 N NT3 1 2.835 -0.273 1.719 +SWJ O01 O1 O O 0 -2.127 -1.762 -0.838 +SWJ O12 O2 O O 0 -0.340 0.096 2.032 +SWJ H1 H1 H H 0 1.852 -1.988 1.184 +SWJ H2 H2 H H 0 1.503 -1.475 2.704 +SWJ H3 H3 H H 0 -4.089 -0.475 -0.191 +SWJ H4 H4 H H 0 -3.562 0.829 -0.913 +SWJ H5 H5 H H 0 -3.224 0.577 0.612 +SWJ H6 H6 H H 0 -0.934 1.129 -0.378 +SWJ H7 H7 H H 0 -1.321 0.824 -2.739 +SWJ H8 H8 H H 0 -0.248 -0.343 -2.724 +SWJ H9 H9 H H 0 2.124 2.919 -2.719 +SWJ H10 H10 H H 0 0.875 -0.855 -0.607 +SWJ H11 H11 H H 0 3.565 -0.710 2.027 +SWJ H12 H12 H H 0 2.686 0.451 2.243 +SWJ H13 H13 H H 0 2.994 0.002 0.871 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SWJ C10 C(NH3)(CNO)(H)2 +SWJ C02 C(CCHN)(CH3)(O) +SWJ C03 C(CCO)(H)3 +SWJ C04 C(CCHH)(CCO)(NCH)(H) +SWJ C05 C(CCHN)(CC)(H)2 +SWJ C06 C(CCHH)(CH) +SWJ C07 C(CC)(H) +SWJ C09 C(CHHN)(NCH)(O) +SWJ N08 N(CCCH)(CCO)(H) +SWJ N11 N(CCHH)(H)3 +SWJ O01 O(CCC) +SWJ O12 O(CCN) +SWJ H1 H(CCHN) +SWJ H2 H(CCHN) +SWJ H3 H(CCHH) +SWJ H4 H(CCHH) +SWJ H5 H(CCHH) +SWJ H6 H(CCCN) +SWJ H7 H(CCCH) +SWJ H8 H(CCCH) +SWJ H9 H(CC) +SWJ H10 H(NCC) +SWJ H11 H(NCHH) +SWJ H12 H(NCHH) +SWJ H13 H(NCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SWJ C02 O01 DOUBLE n 1.209 0.0200 1.209 0.0200 -SWJ C02 C03 SINGLE n 1.483 0.0200 1.483 0.0200 -SWJ C02 C04 SINGLE n 1.529 0.0100 1.529 0.0100 -SWJ C09 O12 DOUBLE n 1.229 0.0102 1.229 0.0102 -SWJ C04 N08 SINGLE n 1.454 0.0100 1.454 0.0100 -SWJ C04 C05 SINGLE n 1.526 0.0105 1.526 0.0105 -SWJ C09 N08 SINGLE n 1.333 0.0100 1.333 0.0100 -SWJ C10 C09 SINGLE n 1.513 0.0132 1.513 0.0132 -SWJ C06 C07 TRIPLE n 1.180 0.0167 1.180 0.0167 -SWJ C05 C06 SINGLE n 1.467 0.0186 1.467 0.0186 -SWJ C10 N11 SINGLE n 1.476 0.0100 1.476 0.0100 -SWJ C10 H1 SINGLE n 1.089 0.0100 0.994 0.0200 -SWJ C10 H2 SINGLE n 1.089 0.0100 0.994 0.0200 -SWJ C03 H3 SINGLE n 1.089 0.0100 0.971 0.0145 -SWJ C03 H4 SINGLE n 1.089 0.0100 0.971 0.0145 -SWJ C03 H5 SINGLE n 1.089 0.0100 0.971 0.0145 -SWJ C04 H6 SINGLE n 1.089 0.0100 0.989 0.0198 -SWJ C05 H7 SINGLE n 1.089 0.0100 0.986 0.0178 -SWJ C05 H8 SINGLE n 1.089 0.0100 0.986 0.0178 -SWJ C07 H9 SINGLE n 1.048 0.0100 0.950 0.0200 -SWJ N08 H10 SINGLE n 1.016 0.0100 0.873 0.0200 -SWJ N11 H11 SINGLE n 1.036 0.0160 0.911 0.0200 -SWJ N11 H12 SINGLE n 1.036 0.0160 0.911 0.0200 -SWJ N11 H13 SINGLE n 1.036 0.0160 0.911 0.0200 +SWJ C02 O01 DOUBLE n 1.209 0.0100 1.209 0.0100 +SWJ C02 C03 SINGLE n 1.489 0.0100 1.489 0.0100 +SWJ C02 C04 SINGLE n 1.531 0.0100 1.531 0.0100 +SWJ C09 O12 DOUBLE n 1.234 0.0183 1.234 0.0183 +SWJ C04 N08 SINGLE n 1.456 0.0100 1.456 0.0100 +SWJ C04 C05 SINGLE n 1.532 0.0100 1.532 0.0100 +SWJ C09 N08 SINGLE n 1.341 0.0120 1.341 0.0120 +SWJ C10 C09 SINGLE n 1.515 0.0102 1.515 0.0102 +SWJ C06 C07 TRIPLE n 1.178 0.0132 1.178 0.0132 +SWJ C05 C06 SINGLE n 1.467 0.0100 1.467 0.0100 +SWJ C10 N11 SINGLE n 1.475 0.0100 1.475 0.0100 +SWJ C10 H1 SINGLE n 1.092 0.0100 1.011 0.0200 +SWJ C10 H2 SINGLE n 1.092 0.0100 1.011 0.0200 +SWJ C03 H3 SINGLE n 1.092 0.0100 0.969 0.0191 +SWJ C03 H4 SINGLE n 1.092 0.0100 0.969 0.0191 +SWJ C03 H5 SINGLE n 1.092 0.0100 0.969 0.0191 +SWJ C04 H6 SINGLE n 1.092 0.0100 0.991 0.0200 +SWJ C05 H7 SINGLE n 1.092 0.0100 0.989 0.0200 +SWJ C05 H8 SINGLE n 1.092 0.0100 0.989 0.0200 +SWJ C07 H9 SINGLE n 1.044 0.0220 0.953 0.0200 +SWJ N08 H10 SINGLE n 1.013 0.0120 0.872 0.0200 +SWJ N11 H11 SINGLE n 1.018 0.0520 0.905 0.0200 +SWJ N11 H12 SINGLE n 1.018 0.0520 0.905 0.0200 +SWJ N11 H13 SINGLE n 1.018 0.0520 0.905 0.0200 loop_ _chem_comp_angle.comp_id @@ -87,47 +118,47 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SWJ C09 C10 N11 109.897 1.50 -SWJ C09 C10 H1 109.334 1.66 -SWJ C09 C10 H2 109.334 1.66 -SWJ N11 C10 H1 109.735 1.50 -SWJ N11 C10 H2 109.735 1.50 -SWJ H1 C10 H2 108.732 2.06 -SWJ O01 C02 C03 121.550 1.81 -SWJ O01 C02 C04 120.762 1.50 -SWJ C03 C02 C04 117.688 1.50 -SWJ C02 C03 H3 109.518 1.50 -SWJ C02 C03 H4 109.518 1.50 -SWJ C02 C03 H5 109.518 1.50 -SWJ H3 C03 H4 109.400 1.50 -SWJ H3 C03 H5 109.400 1.50 -SWJ H4 C03 H5 109.400 1.50 -SWJ C02 C04 N08 111.249 2.34 -SWJ C02 C04 C05 111.511 2.91 -SWJ C02 C04 H6 107.798 1.50 -SWJ N08 C04 C05 110.995 1.50 -SWJ N08 C04 H6 108.161 1.50 -SWJ C05 C04 H6 107.958 1.50 -SWJ C04 C05 C06 110.326 2.62 -SWJ C04 C05 H7 109.321 1.50 -SWJ C04 C05 H8 109.321 1.50 -SWJ C06 C05 H7 109.115 1.50 -SWJ C06 C05 H8 109.115 1.50 -SWJ H7 C05 H8 107.947 1.50 -SWJ C07 C06 C05 177.449 1.50 -SWJ C06 C07 H9 179.884 1.50 -SWJ O12 C09 N08 123.934 1.50 -SWJ O12 C09 C10 121.152 1.50 -SWJ N08 C09 C10 114.913 1.50 -SWJ C04 N08 C09 121.957 1.76 -SWJ C04 N08 H10 119.025 1.92 -SWJ C09 N08 H10 119.017 1.50 -SWJ C10 N11 H11 109.626 2.48 -SWJ C10 N11 H12 109.626 2.48 -SWJ C10 N11 H13 109.626 2.48 -SWJ H11 N11 H12 109.021 2.83 -SWJ H11 N11 H13 109.021 2.83 -SWJ H12 N11 H13 109.021 2.83 +SWJ C09 C10 N11 109.461 1.50 +SWJ C09 C10 H1 109.699 1.94 +SWJ C09 C10 H2 109.699 1.94 +SWJ N11 C10 H1 109.479 1.50 +SWJ N11 C10 H2 109.479 1.50 +SWJ H1 C10 H2 108.917 2.82 +SWJ O01 C02 C03 121.497 3.00 +SWJ O01 C02 C04 120.982 1.58 +SWJ C03 C02 C04 117.521 1.50 +SWJ C02 C03 H3 109.543 1.50 +SWJ C02 C03 H4 109.543 1.50 +SWJ C02 C03 H5 109.543 1.50 +SWJ H3 C03 H4 109.384 2.05 +SWJ H3 C03 H5 109.384 2.05 +SWJ H4 C03 H5 109.384 2.05 +SWJ C02 C04 N08 111.097 3.00 +SWJ C02 C04 C05 111.339 3.00 +SWJ C02 C04 H6 108.020 2.65 +SWJ N08 C04 C05 111.010 2.29 +SWJ N08 C04 H6 108.138 1.50 +SWJ C05 C04 H6 108.689 3.00 +SWJ C04 C05 C06 111.753 2.66 +SWJ C04 C05 H7 109.318 3.00 +SWJ C04 C05 H8 109.318 3.00 +SWJ C06 C05 H7 109.031 2.15 +SWJ C06 C05 H8 109.031 2.15 +SWJ H7 C05 H8 106.255 3.00 +SWJ C07 C06 C05 180.000 3.00 +SWJ C06 C07 H9 180.000 3.00 +SWJ O12 C09 N08 123.943 1.50 +SWJ O12 C09 C10 121.011 1.50 +SWJ N08 C09 C10 115.047 1.50 +SWJ C04 N08 C09 121.886 2.97 +SWJ C04 N08 H10 118.954 3.00 +SWJ C09 N08 H10 119.160 3.00 +SWJ C10 N11 H11 109.884 3.00 +SWJ C10 N11 H12 109.884 3.00 +SWJ C10 N11 H13 109.884 3.00 +SWJ H11 N11 H12 109.089 3.00 +SWJ H11 N11 H13 109.089 3.00 +SWJ H12 N11 H13 109.089 3.00 loop_ _chem_comp_tor.comp_id @@ -139,15 +170,13 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -SWJ sp2_sp3_20 O12 C09 C10 N11 120.000 10.0 6 -SWJ sp3_sp3_13 C09 C10 N11 H11 180.000 10.0 3 -SWJ sp2_sp3_1 O01 C02 C03 H3 0.000 10.0 6 -SWJ sp2_sp3_7 O01 C02 C04 N08 0.000 10.0 6 -SWJ sp3_sp3_1 C02 C04 C05 C06 180.000 10.0 3 -SWJ sp2_sp3_13 C09 N08 C04 C02 0.000 10.0 6 -SWJ sp3_sp3_10 C07 C06 C05 C04 180.000 10.0 3 -SWJ other_tor_1 C05 C06 C07 H9 180.000 10.0 1 -SWJ sp2_sp2_3 O12 C09 N08 C04 0.000 5.0 2 +SWJ sp2_sp3_1 O12 C09 C10 N11 120.000 20.0 6 +SWJ sp3_sp3_1 C09 C10 N11 H11 180.000 10.0 3 +SWJ sp2_sp3_2 O01 C02 C03 H3 0.000 20.0 6 +SWJ sp2_sp3_3 O01 C02 C04 N08 0.000 20.0 6 +SWJ sp3_sp3_2 C02 C04 C05 C06 180.000 10.0 3 +SWJ sp2_sp3_4 C09 N08 C04 C02 0.000 20.0 6 +SWJ sp2_sp2_1 O12 C09 N08 C04 0.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -183,19 +212,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -SWJ InChI InChI 1.03 InChI=1S/C8H12N2O2/c1-3-4-7(6(2)11)10-8(12)5-9/h1,7H,4-5,9H2,2H3,(H,10,12)/t7-/m0/s1 -SWJ InChIKey InChI 1.03 YHGRTOPUPRQLPX-ZETCQYMHSA-N -SWJ SMILES_CANONICAL CACTVS 3.385 CC(=O)[C@H](CC#C)NC(=O)CN -SWJ SMILES CACTVS 3.385 CC(=O)[CH](CC#C)NC(=O)CN -SWJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC(=O)[C@H](CC#C)NC(=O)CN -SWJ SMILES "OpenEye OEToolkits" 2.0.7 CC(=O)C(CC#C)NC(=O)CN +SWJ InChI InChI 1.03 "InChI=1S/C8H12N2O2/c1-3-4-7(6(2)11)10-8(12)5-9/h1,7H,4-5,9H2,2H3,(H,10,12)/t7-/m0/s1" +SWJ InChIKey InChI 1.03 YHGRTOPUPRQLPX-ZETCQYMHSA-N +SWJ SMILES_CANONICAL CACTVS 3.385 "CC(=O)[C@H](CC#C)NC(=O)CN" +SWJ SMILES CACTVS 3.385 "CC(=O)[CH](CC#C)NC(=O)CN" +SWJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)[C@H](CC#C)NC(=O)CN" +SWJ SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)C(CC#C)NC(=O)CN" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -SWJ acedrg 243 "dictionary generator" -SWJ acedrg_database 11 "data source" -SWJ rdkit 2017.03.2 "Chemoinformatics tool" -SWJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SWJ acedrg 326 "dictionary generator" +SWJ acedrg_database 12 "data source" +SWJ rdkit 2023.03.3 "Chemoinformatics tool" +SWJ servalcat 0.4.120 'optimization tool' diff --git a/s/SXJ.cif b/s/SXJ.cif index b4fac4ed6..7e08f3002 100644 --- a/s/SXJ.cif +++ b/s/SXJ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,189 +7,274 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -SXJ SXJ "(13alpha,18alpha)-2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oic acid" NON-POLYMER 78 36 . -# +SXJ SXJ "(13alpha,18alpha)-2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oic acid" NON-POLYMER 78 36 . + data_comp_SXJ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SXJ C1 C CH3 0 -1.864 7.239 -3.057 -SXJ C2 C CT 0 -0.972 6.017 -3.331 -SXJ C3 C CH3 0 0.202 6.034 -2.349 -SXJ C4 C CH2 0 -1.756 4.706 -3.155 -SXJ C5 C CH2 0 -2.824 4.467 -4.210 -SXJ C6 C CT 0 -2.312 4.551 -5.681 -SXJ C7 C CH2 0 -1.447 3.325 -6.035 -SXJ C8 C CH2 0 -0.893 3.361 -7.464 -SXJ C9 C CT 0 -0.109 4.636 -7.857 -SXJ C10 C CH3 0 1.282 4.547 -7.160 -SXJ C11 C CH1 0 -0.910 5.894 -7.354 -SXJ C13 C CH1 0 -1.448 5.846 -5.897 -SXJ C15 C CH2 0 -0.422 6.049 -4.766 -SXJ C16 C CR6 0 -0.184 7.168 -7.772 -SXJ O17 O O 0 -0.193 8.202 -7.113 -SXJ C18 C CR16 0 0.523 7.147 -9.065 -SXJ C19 C CR66 0 0.892 6.033 -9.725 -SXJ C20 C CT 0 0.073 4.758 -9.450 -SXJ C21 C CH3 0 -1.256 4.950 -10.247 -SXJ C22 C CH2 0 0.687 3.456 -10.047 -SXJ C23 C CH2 0 1.543 3.665 -11.293 -SXJ C24 C CH1 0 2.653 4.675 -11.008 -SXJ C26 C CT 0 3.907 4.539 -11.959 -SXJ C27 C CH3 0 4.759 3.338 -11.503 -SXJ C28 C CH3 0 3.506 4.276 -13.426 -SXJ C29 C CR6 0 4.785 5.762 -11.904 -SXJ O30 O OH1 0 5.936 5.734 -12.642 -SXJ C31 C CR6 0 4.444 6.957 -11.064 -SXJ C32 C CH2 0 3.192 7.003 -10.246 -SXJ C33 C CT 0 2.047 6.098 -10.758 -SXJ C34 C CH3 0 1.448 6.767 -12.017 -SXJ C35 C CSP 0 5.319 8.071 -11.033 -SXJ N36 N NSP 0 6.080 8.940 -11.215 -SXJ C37 C C 0 -3.616 4.506 -6.509 -SXJ O38 O O 0 -4.155 5.523 -6.860 -SXJ O39 O OC -1 -4.139 3.461 -6.801 -SXJ H1 H H 0 -1.900 7.807 -3.843 -SXJ H1B H H 0 -1.501 7.750 -2.315 -SXJ H1A H H 0 -2.762 6.950 -2.832 -SXJ H3A H H 0 0.773 5.265 -2.511 -SXJ H3B H H 0 -0.135 5.999 -1.439 -SXJ H3 H H 0 0.717 6.848 -2.472 -SXJ H4 H H 0 -1.127 3.960 -3.171 -SXJ H4A H H 0 -2.181 4.711 -2.276 -SXJ H5A H H 0 -3.545 5.129 -4.082 -SXJ H5 H H 0 -3.214 3.571 -4.063 -SXJ H7A H H 0 -0.695 3.270 -5.404 -SXJ H7 H H 0 -1.979 2.505 -5.921 -SXJ H8A H H 0 -1.641 3.239 -8.080 -SXJ H8 H H 0 -0.304 2.587 -7.576 -SXJ H10B H H 0 1.972 4.279 -7.793 -SXJ H10 H H 0 1.255 3.895 -6.435 -SXJ H10A H H 0 1.525 5.415 -6.789 -SXJ H11 H H 0 -1.722 5.903 -7.900 -SXJ H13 H H 0 -2.069 6.604 -5.822 -SXJ H15 H H 0 0.259 5.351 -4.835 -SXJ H15A H H 0 0.029 6.908 -4.899 -SXJ H18 H H 0 0.690 7.975 -9.472 -SXJ H21 H H 0 -1.082 4.835 -11.193 -SXJ H21B H H 0 -1.615 5.837 -10.102 -SXJ H21A H H 0 -1.908 4.294 -9.966 -SXJ H22A H H 0 -0.039 2.846 -10.276 -SXJ H22 H H 0 1.231 3.007 -9.377 -SXJ H23A H H 0 0.981 3.979 -12.031 -SXJ H23 H H 0 1.931 2.807 -11.560 -SXJ H24 H H 0 2.997 4.410 -10.122 -SXJ H27 H H 0 5.157 3.530 -10.638 -SXJ H27B H H 0 5.464 3.173 -12.151 -SXJ H27A H H 0 4.201 2.549 -11.431 -SXJ H28A H H 0 4.267 4.416 -14.012 -SXJ H28B H H 0 2.790 4.876 -13.683 -SXJ H28 H H 0 3.201 3.358 -13.521 -SXJ HO30 H H 0 6.017 6.242 -13.332 -SXJ H32 H H 0 2.879 7.930 -10.223 -SXJ H32A H H 0 3.408 6.741 -9.327 -SXJ H34A H H 0 2.124 6.839 -12.705 -SXJ H34B H H 0 1.129 7.654 -11.792 -SXJ H34 H H 0 0.708 6.237 -12.347 +SXJ C1 C1 C CH3 0 -1.941 7.413 -2.943 +SXJ C2 C2 C CT 0 -1.087 6.154 -3.214 +SXJ C3 C3 C CH3 0 0.067 6.144 -2.190 +SXJ C4 C4 C CH2 0 -1.920 4.858 -3.044 +SXJ C5 C5 C CH2 0 -2.904 4.548 -4.169 +SXJ C6 C6 C CT 0 -2.312 4.603 -5.629 +SXJ C7 C7 C CH2 0 -1.516 3.319 -5.989 +SXJ C8 C8 C CH2 0 -0.922 3.321 -7.411 +SXJ C9 C9 C CT 0 -0.064 4.553 -7.831 +SXJ C10 C10 C CH3 0 1.337 4.358 -7.146 +SXJ C11 C11 C CH1 0 -0.794 5.854 -7.277 +SXJ C13 C13 C CH1 0 -1.414 5.874 -5.836 +SXJ C15 C15 C CH2 0 -0.474 6.166 -4.638 +SXJ C16 C16 C CR6 0 -0.055 7.123 -7.720 +SXJ O17 O17 O O 0 -0.125 8.197 -7.129 +SXJ C18 C18 C CR16 0 0.679 7.091 -8.991 +SXJ C19 C19 C CR66 0 0.962 5.980 -9.727 +SXJ C20 C20 C CT 0 0.114 4.702 -9.448 +SXJ C21 C21 C CH3 0 -1.219 4.938 -10.260 +SXJ C22 C22 C CH2 0 0.711 3.401 -10.100 +SXJ C23 C23 C CH2 0 1.539 3.586 -11.375 +SXJ C24 C24 C CH1 0 2.675 4.608 -11.167 +SXJ C26 C26 C CT 0 3.906 4.448 -12.153 +SXJ C27 C27 C CH3 0 4.801 3.252 -11.728 +SXJ C28 C28 C CH3 0 3.553 4.255 -13.654 +SXJ C29 C29 C CR6 0 4.824 5.699 -12.066 +SXJ O30 O30 O OH1 0 5.939 5.679 -12.847 +SXJ C31 C31 C CR6 0 4.529 6.852 -11.178 +SXJ C32 C32 C CH2 0 3.293 6.865 -10.331 +SXJ C33 C33 C CT 0 2.077 6.032 -10.830 +SXJ C34 C34 C CH3 0 1.435 6.780 -12.036 +SXJ C35 C35 C CSP 0 5.371 7.989 -11.064 +SXJ N36 N36 N NSP 0 6.049 8.906 -10.971 +SXJ C37 C37 C C 0 -3.640 4.630 -6.447 +SXJ O38 O38 O O 0 -4.175 5.715 -6.793 +SXJ O39 O39 O OC -1 -4.249 3.573 -6.764 +SXJ H1 H1 H H 0 -1.393 8.213 -3.038 +SXJ H1B H1B H H 0 -2.305 7.381 -2.039 +SXJ H1A H1A H H 0 -2.678 7.463 -3.575 +SXJ H3A H3A H H 0 0.618 6.942 -2.298 +SXJ H3B H3B H H 0 0.625 5.356 -2.322 +SXJ H3 H3 H H 0 -0.291 6.127 -1.284 +SXJ H4 H4 H H 0 -2.423 4.909 -2.198 +SXJ H4A H4A H H 0 -1.304 4.093 -2.966 +SXJ H5A H5A H H 0 -3.652 5.189 -4.105 +SXJ H5 H5 H H 0 -3.280 3.650 -4.013 +SXJ H7A H7A H H 0 -2.108 2.534 -5.898 +SXJ H7 H7 H H 0 -0.781 3.199 -5.340 +SXJ H8A H8A H H 0 -1.667 3.231 -8.035 +SXJ H8 H8 H H 0 -0.377 2.505 -7.505 +SXJ H10B H10B H H 0 1.933 5.105 -7.365 +SXJ H10 H10 H H 0 1.755 3.524 -7.447 +SXJ H10A H10A H H 0 1.241 4.314 -6.175 +SXJ H11 H11 H H 0 -1.599 5.924 -7.830 +SXJ H13 H13 H H 0 -2.043 6.638 -5.849 +SXJ H15 H15 H H 0 0.250 5.509 -4.657 +SXJ H15A H15A H H 0 -0.051 7.038 -4.787 +SXJ H18 H18 H H 0 0.911 7.931 -9.351 +SXJ H21 H21 H H 0 -1.030 4.956 -11.210 +SXJ H21B H21B H H 0 -1.621 5.783 -10.019 +SXJ H21A H21A H H 0 -1.853 4.227 -10.081 +SXJ H22A H22A H H 0 -0.023 2.785 -10.309 +SXJ H22 H22 H H 0 1.280 2.939 -9.454 +SXJ H23A H23A H H 0 0.957 3.877 -12.100 +SXJ H23 H23 H H 0 1.913 2.722 -11.628 +SXJ H24 H24 H H 0 3.055 4.331 -10.300 +SXJ H27 H27 H H 0 4.291 2.426 -11.761 +SXJ H27B H27B H H 0 5.126 3.392 -10.824 +SXJ H27A H27A H H 0 5.563 3.177 -12.327 +SXJ H28A H28A H H 0 4.361 4.255 -14.190 +SXJ H28B H28B H H 0 2.980 4.978 -13.948 +SXJ H28 H28 H H 0 3.091 3.410 -13.784 +SXJ HO30 HO30 H H 0 6.397 6.403 -12.753 +SXJ H32 H32 H H 0 3.020 7.802 -10.231 +SXJ H32A H32A H H 0 3.539 6.546 -9.436 +SXJ H34A H34A H H 0 2.068 6.826 -12.769 +SXJ H34B H34B H H 0 1.186 7.680 -11.775 +SXJ H34 H34 H H 0 0.643 6.305 -12.330 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SXJ C1 C(C[6]C[6]2C)(H)3 +SXJ C2 C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)2{2|C<4>,3|H<1>} +SXJ C3 C(C[6]C[6]2C)(H)3 +SXJ C4 C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(H)2{1|C<3>,2|C<4>,2|H<1>} +SXJ C5 C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(H)2{3|H<1>,5|C<4>} +SXJ C6 C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,7|H<1>} +SXJ C7 C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6,6]HH)(H)2{3|H<1>,5|C<4>} +SXJ C8 C[6](C[6,6]C[6,6]2C)(C[6]C[6,6]HH)(H)2{1|H<1>,3|C<3>,4|C<4>} +SXJ C9 C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3){1|C<3>,1|O<1>,4|C<4>,5|H<1>} +SXJ C10 C(C[6,6]C[6,6]2C[6])(H)3 +SXJ C11 C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(H){2|C<3>,5|C<4>,5|H<1>} +SXJ C13 C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2C)(C[6]C[6]HH)(H){1|C<3>,1|O<1>,4|H<1>,6|C<4>} +SXJ C15 C[6](C[6,6]C[6,6]2H)(C[6]C[6]CC)(H)2{2|C<3>,3|C<4>,3|H<1>} +SXJ C16 C[6](C[6,6]C[6,6]2H)(C[6]C[6,6]H)(O){1|H<1>,6|C<4>} +SXJ O17 O(C[6]C[6,6]C[6]) +SXJ C18 C[6](C[6,6]C[6,6]2)(C[6]C[6,6]O)(H){1|H<1>,7|C<4>} +SXJ C19 C[6,6](C[6,6]C[6,6]C[6]C)2(C[6]C[6]H){1|C<3>,1|O<1>,5|C<4>,5|H<1>} +SXJ C20 C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CH3){1|C<3>,5|C<4>,6|H<1>} +SXJ C21 C(C[6,6]C[6,6]2C[6])(H)3 +SXJ C22 C[6](C[6,6]C[6,6]2C)(C[6]C[6,6]HH)(H)2{1|C<3>,1|H<1>,5|C<4>} +SXJ C23 C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6]HH)(H)2{2|C<3>,6|C<4>} +SXJ C24 C[6,6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(C[6]C[6]HH)(H){1|C<4>,1|O<2>,2|C<3>,4|H<1>} +SXJ C26 C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(CH3)2{1|C<2>,1|C<3>,2|H<1>,3|C<4>} +SXJ C27 C(C[6]C[6,6]C[6]C)(H)3 +SXJ C28 C(C[6]C[6,6]C[6]C)(H)3 +SXJ C29 C[6](C[6]C[6,6]CC)(C[6]C[6]C)(OH){2|C<4>,3|H<1>} +SXJ O30 O(C[6]C[6]2)(H) +SXJ C31 C[6](C[6]C[6,6]HH)(C[6]C[6]O)(CN){1|C<3>,4|C<4>} +SXJ C32 C[6](C[6,6]C[6,6]2C)(C[6]C[6]C)(H)2{1|C<3>,1|H<1>,1|O<2>,3|C<4>} +SXJ C33 C[6,6](C[6,6]C[6,6]C[6])(C[6,6]C[6]2H)(C[6]C[6]HH)(CH3){1|C<2>,2|C<3>,3|H<1>,5|C<4>} +SXJ C34 C(C[6,6]C[6,6]2C[6])(H)3 +SXJ C35 C(C[6]C[6]2)(N) +SXJ N36 N(CC[6]) +SXJ C37 C(C[6,6]C[6,6]C[6]2)(O)2 +SXJ O38 O(CC[6,6]O) +SXJ O39 O(CC[6,6]O) +SXJ H1 H(CC[6]HH) +SXJ H1B H(CC[6]HH) +SXJ H1A H(CC[6]HH) +SXJ H3A H(CC[6]HH) +SXJ H3B H(CC[6]HH) +SXJ H3 H(CC[6]HH) +SXJ H4 H(C[6]C[6]2H) +SXJ H4A H(C[6]C[6]2H) +SXJ H5A H(C[6]C[6,6]C[6]H) +SXJ H5 H(C[6]C[6,6]C[6]H) +SXJ H7A H(C[6]C[6,6]C[6]H) +SXJ H7 H(C[6]C[6,6]C[6]H) +SXJ H8A H(C[6]C[6,6]C[6]H) +SXJ H8 H(C[6]C[6,6]C[6]H) +SXJ H10B H(CC[6,6]HH) +SXJ H10 H(CC[6,6]HH) +SXJ H10A H(CC[6,6]HH) +SXJ H11 H(C[6,6]C[6,6]2C[6]) +SXJ H13 H(C[6,6]C[6,6]2C[6]) +SXJ H15 H(C[6]C[6,6]C[6]H) +SXJ H15A H(C[6]C[6,6]C[6]H) +SXJ H18 H(C[6]C[6,6]C[6]) +SXJ H21 H(CC[6,6]HH) +SXJ H21B H(CC[6,6]HH) +SXJ H21A H(CC[6,6]HH) +SXJ H22A H(C[6]C[6,6]C[6]H) +SXJ H22 H(C[6]C[6,6]C[6]H) +SXJ H23A H(C[6]C[6,6]C[6]H) +SXJ H23 H(C[6]C[6,6]C[6]H) +SXJ H24 H(C[6,6]C[6,6]C[6]2) +SXJ H27 H(CC[6]HH) +SXJ H27B H(CC[6]HH) +SXJ H27A H(CC[6]HH) +SXJ H28A H(CC[6]HH) +SXJ H28B H(CC[6]HH) +SXJ H28 H(CC[6]HH) +SXJ HO30 H(OC[6]) +SXJ H32 H(C[6]C[6,6]C[6]H) +SXJ H32A H(C[6]C[6,6]C[6]H) +SXJ H34A H(CC[6,6]HH) +SXJ H34B H(CC[6,6]HH) +SXJ H34 H(CC[6,6]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SXJ C1 C2 SINGLE n 1.530 0.0100 1.530 0.0100 -SXJ C2 C15 SINGLE n 1.533 0.0100 1.533 0.0100 -SXJ C2 C4 SINGLE n 1.534 0.0109 1.534 0.0109 -SXJ C2 C3 SINGLE n 1.530 0.0100 1.530 0.0100 -SXJ C4 C5 SINGLE n 1.518 0.0100 1.518 0.0100 -SXJ C5 C6 SINGLE n 1.553 0.0121 1.553 0.0121 -SXJ C6 C37 SINGLE n 1.535 0.0116 1.535 0.0116 -SXJ C6 C7 SINGLE n 1.536 0.0100 1.536 0.0100 -SXJ C6 C13 SINGLE n 1.558 0.0130 1.558 0.0130 -SXJ C7 C8 SINGLE n 1.526 0.0100 1.526 0.0100 -SXJ C8 C9 SINGLE n 1.537 0.0100 1.537 0.0100 -SXJ C9 C20 SINGLE n 1.586 0.0100 1.586 0.0100 -SXJ C9 C11 SINGLE n 1.559 0.0100 1.559 0.0100 -SXJ C9 C10 SINGLE n 1.544 0.0100 1.544 0.0100 -SXJ C11 C16 SINGLE n 1.517 0.0100 1.517 0.0100 -SXJ C11 C13 SINGLE n 1.544 0.0100 1.544 0.0100 -SXJ C13 C15 SINGLE n 1.533 0.0103 1.533 0.0103 -SXJ C16 C18 SINGLE n 1.466 0.0133 1.466 0.0133 -SXJ C16 O17 DOUBLE n 1.226 0.0100 1.226 0.0100 -SXJ C18 C19 DOUBLE n 1.338 0.0100 1.338 0.0100 -SXJ C19 C33 SINGLE n 1.537 0.0100 1.537 0.0100 -SXJ C19 C20 SINGLE n 1.526 0.0100 1.526 0.0100 -SXJ C20 C21 SINGLE n 1.552 0.0100 1.552 0.0100 -SXJ C20 C22 SINGLE n 1.550 0.0100 1.550 0.0100 -SXJ C22 C23 SINGLE n 1.529 0.0100 1.529 0.0100 -SXJ C23 C24 SINGLE n 1.524 0.0104 1.524 0.0104 -SXJ C24 C26 SINGLE n 1.568 0.0100 1.568 0.0100 -SXJ C24 C33 SINGLE n 1.556 0.0100 1.556 0.0100 -SXJ C26 C28 SINGLE n 1.538 0.0105 1.538 0.0105 -SXJ C26 C29 SINGLE n 1.500 0.0109 1.500 0.0109 -SXJ C26 C27 SINGLE n 1.538 0.0105 1.538 0.0105 -SXJ C29 O30 SINGLE n 1.362 0.0200 1.362 0.0200 -SXJ C29 C31 DOUBLE n 1.499 0.0152 1.499 0.0152 -SXJ C31 C35 SINGLE n 1.417 0.0100 1.417 0.0100 -SXJ C31 C32 SINGLE n 1.495 0.0103 1.495 0.0103 -SXJ C32 C33 SINGLE n 1.539 0.0100 1.539 0.0100 -SXJ C33 C34 SINGLE n 1.543 0.0100 1.543 0.0100 -SXJ C35 N36 TRIPLE n 1.149 0.0200 1.149 0.0200 -SXJ C37 O38 DOUBLE n 1.201 0.0200 1.201 0.0200 -SXJ C37 O39 SINGLE n 1.201 0.0200 1.201 0.0200 -SXJ C1 H1 SINGLE n 1.089 0.0100 0.971 0.0171 -SXJ C1 H1B SINGLE n 1.089 0.0100 0.971 0.0171 -SXJ C1 H1A SINGLE n 1.089 0.0100 0.971 0.0171 -SXJ C3 H3A SINGLE n 1.089 0.0100 0.971 0.0171 -SXJ C3 H3B SINGLE n 1.089 0.0100 0.971 0.0171 -SXJ C3 H3 SINGLE n 1.089 0.0100 0.971 0.0171 -SXJ C4 H4 SINGLE n 1.089 0.0100 0.976 0.0100 -SXJ C4 H4A SINGLE n 1.089 0.0100 0.976 0.0100 -SXJ C5 H5A SINGLE n 1.089 0.0100 0.988 0.0100 -SXJ C5 H5 SINGLE n 1.089 0.0100 0.988 0.0100 -SXJ C7 H7A SINGLE n 1.089 0.0100 0.984 0.0100 -SXJ C7 H7 SINGLE n 1.089 0.0100 0.984 0.0100 -SXJ C8 H8A SINGLE n 1.089 0.0100 0.979 0.0116 -SXJ C8 H8 SINGLE n 1.089 0.0100 0.979 0.0116 -SXJ C10 H10B SINGLE n 1.089 0.0100 0.978 0.0200 -SXJ C10 H10 SINGLE n 1.089 0.0100 0.978 0.0200 -SXJ C10 H10A SINGLE n 1.089 0.0100 0.978 0.0200 -SXJ C11 H11 SINGLE n 1.089 0.0100 0.987 0.0187 -SXJ C13 H13 SINGLE n 1.089 0.0100 0.983 0.0100 -SXJ C15 H15 SINGLE n 1.089 0.0100 0.980 0.0110 -SXJ C15 H15A SINGLE n 1.089 0.0100 0.980 0.0110 -SXJ C18 H18 SINGLE n 1.082 0.0130 0.937 0.0101 -SXJ C21 H21 SINGLE n 1.089 0.0100 0.969 0.0135 -SXJ C21 H21B SINGLE n 1.089 0.0100 0.969 0.0135 -SXJ C21 H21A SINGLE n 1.089 0.0100 0.969 0.0135 -SXJ C22 H22A SINGLE n 1.089 0.0100 0.975 0.0120 -SXJ C22 H22 SINGLE n 1.089 0.0100 0.975 0.0120 -SXJ C23 H23A SINGLE n 1.089 0.0100 0.980 0.0159 -SXJ C23 H23 SINGLE n 1.089 0.0100 0.980 0.0159 -SXJ C24 H24 SINGLE n 1.089 0.0100 0.987 0.0103 -SXJ C27 H27 SINGLE n 1.089 0.0100 0.971 0.0163 -SXJ C27 H27B SINGLE n 1.089 0.0100 0.971 0.0163 -SXJ C27 H27A SINGLE n 1.089 0.0100 0.971 0.0163 -SXJ C28 H28A SINGLE n 1.089 0.0100 0.971 0.0163 -SXJ C28 H28B SINGLE n 1.089 0.0100 0.971 0.0163 -SXJ C28 H28 SINGLE n 1.089 0.0100 0.971 0.0163 -SXJ O30 HO30 SINGLE n 0.966 0.0059 0.861 0.0200 -SXJ C32 H32 SINGLE n 1.089 0.0100 0.980 0.0165 -SXJ C32 H32A SINGLE n 1.089 0.0100 0.980 0.0165 -SXJ C34 H34A SINGLE n 1.089 0.0100 0.969 0.0135 -SXJ C34 H34B SINGLE n 1.089 0.0100 0.969 0.0135 -SXJ C34 H34 SINGLE n 1.089 0.0100 0.969 0.0135 +SXJ C1 C2 SINGLE n 1.529 0.0100 1.529 0.0100 +SXJ C2 C15 SINGLE n 1.533 0.0100 1.533 0.0100 +SXJ C2 C4 SINGLE n 1.534 0.0101 1.534 0.0101 +SXJ C2 C3 SINGLE n 1.529 0.0100 1.529 0.0100 +SXJ C4 C5 SINGLE n 1.519 0.0100 1.519 0.0100 +SXJ C5 C6 SINGLE n 1.553 0.0138 1.553 0.0138 +SXJ C6 C37 SINGLE n 1.532 0.0127 1.532 0.0127 +SXJ C6 C7 SINGLE n 1.536 0.0100 1.536 0.0100 +SXJ C6 C13 SINGLE n 1.546 0.0100 1.546 0.0100 +SXJ C7 C8 SINGLE n 1.530 0.0100 1.530 0.0100 +SXJ C8 C9 SINGLE n 1.537 0.0100 1.537 0.0100 +SXJ C9 C20 SINGLE n 1.588 0.0100 1.588 0.0100 +SXJ C9 C11 SINGLE n 1.562 0.0100 1.562 0.0100 +SXJ C9 C10 SINGLE n 1.544 0.0100 1.544 0.0100 +SXJ C11 C16 SINGLE n 1.520 0.0100 1.520 0.0100 +SXJ C11 C13 SINGLE n 1.545 0.0100 1.545 0.0100 +SXJ C13 C15 SINGLE n 1.533 0.0103 1.533 0.0103 +SXJ C16 C18 SINGLE n 1.463 0.0100 1.463 0.0100 +SXJ C16 O17 DOUBLE n 1.226 0.0100 1.226 0.0100 +SXJ C18 C19 DOUBLE n 1.340 0.0100 1.340 0.0100 +SXJ C19 C33 SINGLE n 1.539 0.0100 1.539 0.0100 +SXJ C19 C20 SINGLE n 1.531 0.0100 1.531 0.0100 +SXJ C20 C21 SINGLE n 1.553 0.0100 1.553 0.0100 +SXJ C20 C22 SINGLE n 1.550 0.0100 1.550 0.0100 +SXJ C22 C23 SINGLE n 1.529 0.0100 1.529 0.0100 +SXJ C23 C24 SINGLE n 1.528 0.0100 1.528 0.0100 +SXJ C24 C26 SINGLE n 1.555 0.0100 1.555 0.0100 +SXJ C24 C33 SINGLE n 1.556 0.0100 1.556 0.0100 +SXJ C26 C28 SINGLE n 1.539 0.0100 1.539 0.0100 +SXJ C26 C29 SINGLE n 1.514 0.0174 1.514 0.0174 +SXJ C26 C27 SINGLE n 1.539 0.0100 1.539 0.0100 +SXJ C29 O30 SINGLE n 1.329 0.0200 1.329 0.0200 +SXJ C29 C31 DOUBLE n 1.464 0.0200 1.464 0.0200 +SXJ C31 C35 SINGLE n 1.418 0.0102 1.418 0.0102 +SXJ C31 C32 SINGLE n 1.496 0.0126 1.496 0.0126 +SXJ C32 C33 SINGLE n 1.539 0.0100 1.539 0.0100 +SXJ C33 C34 SINGLE n 1.543 0.0100 1.543 0.0100 +SXJ C35 N36 TRIPLE n 1.144 0.0144 1.144 0.0144 +SXJ C37 O38 DOUBLE n 1.251 0.0183 1.251 0.0183 +SXJ C37 O39 SINGLE n 1.251 0.0183 1.251 0.0183 +SXJ C1 H1 SINGLE n 1.092 0.0100 0.972 0.0162 +SXJ C1 H1B SINGLE n 1.092 0.0100 0.972 0.0162 +SXJ C1 H1A SINGLE n 1.092 0.0100 0.972 0.0162 +SXJ C3 H3A SINGLE n 1.092 0.0100 0.972 0.0162 +SXJ C3 H3B SINGLE n 1.092 0.0100 0.972 0.0162 +SXJ C3 H3 SINGLE n 1.092 0.0100 0.972 0.0162 +SXJ C4 H4 SINGLE n 1.092 0.0100 0.985 0.0100 +SXJ C4 H4A SINGLE n 1.092 0.0100 0.985 0.0100 +SXJ C5 H5A SINGLE n 1.092 0.0100 0.986 0.0100 +SXJ C5 H5 SINGLE n 1.092 0.0100 0.986 0.0100 +SXJ C7 H7A SINGLE n 1.092 0.0100 0.987 0.0117 +SXJ C7 H7 SINGLE n 1.092 0.0100 0.987 0.0117 +SXJ C8 H8A SINGLE n 1.092 0.0100 0.983 0.0200 +SXJ C8 H8 SINGLE n 1.092 0.0100 0.983 0.0200 +SXJ C10 H10B SINGLE n 1.092 0.0100 0.985 0.0200 +SXJ C10 H10 SINGLE n 1.092 0.0100 0.985 0.0200 +SXJ C10 H10A SINGLE n 1.092 0.0100 0.985 0.0200 +SXJ C11 H11 SINGLE n 1.092 0.0100 0.989 0.0190 +SXJ C13 H13 SINGLE n 1.092 0.0100 0.990 0.0117 +SXJ C15 H15 SINGLE n 1.092 0.0100 0.980 0.0110 +SXJ C15 H15A SINGLE n 1.092 0.0100 0.980 0.0110 +SXJ C18 H18 SINGLE n 1.085 0.0150 0.943 0.0102 +SXJ C21 H21 SINGLE n 1.092 0.0100 0.969 0.0146 +SXJ C21 H21B SINGLE n 1.092 0.0100 0.969 0.0146 +SXJ C21 H21A SINGLE n 1.092 0.0100 0.969 0.0146 +SXJ C22 H22A SINGLE n 1.092 0.0100 0.980 0.0121 +SXJ C22 H22 SINGLE n 1.092 0.0100 0.980 0.0121 +SXJ C23 H23A SINGLE n 1.092 0.0100 0.975 0.0129 +SXJ C23 H23 SINGLE n 1.092 0.0100 0.975 0.0129 +SXJ C24 H24 SINGLE n 1.092 0.0100 0.985 0.0100 +SXJ C27 H27 SINGLE n 1.092 0.0100 0.970 0.0184 +SXJ C27 H27B SINGLE n 1.092 0.0100 0.970 0.0184 +SXJ C27 H27A SINGLE n 1.092 0.0100 0.970 0.0184 +SXJ C28 H28A SINGLE n 1.092 0.0100 0.970 0.0184 +SXJ C28 H28B SINGLE n 1.092 0.0100 0.970 0.0184 +SXJ C28 H28 SINGLE n 1.092 0.0100 0.970 0.0184 +SXJ O30 HO30 SINGLE n 0.966 0.0059 0.867 0.0200 +SXJ C32 H32 SINGLE n 1.092 0.0100 0.980 0.0174 +SXJ C32 H32A SINGLE n 1.092 0.0100 0.980 0.0174 +SXJ C34 H34A SINGLE n 1.092 0.0100 0.969 0.0146 +SXJ C34 H34B SINGLE n 1.092 0.0100 0.969 0.0146 +SXJ C34 H34 SINGLE n 1.092 0.0100 0.969 0.0146 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -198,170 +282,171 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SXJ C2 C1 H1 109.496 1.50 -SXJ C2 C1 H1B 109.496 1.50 -SXJ C2 C1 H1A 109.496 1.50 -SXJ H1 C1 H1B 109.363 1.50 -SXJ H1 C1 H1A 109.363 1.50 -SXJ H1B C1 H1A 109.363 1.50 -SXJ C1 C2 C15 109.848 1.50 -SXJ C1 C2 C4 110.167 1.50 -SXJ C1 C2 C3 109.090 1.50 -SXJ C15 C2 C4 108.400 1.50 -SXJ C15 C2 C3 109.848 1.50 -SXJ C4 C2 C3 110.167 1.50 -SXJ C2 C3 H3A 109.496 1.50 -SXJ C2 C3 H3B 109.496 1.50 -SXJ C2 C3 H3 109.496 1.50 -SXJ H3A C3 H3B 109.363 1.50 -SXJ H3A C3 H3 109.363 1.50 -SXJ H3B C3 H3 109.363 1.50 -SXJ C2 C4 C5 113.103 1.50 -SXJ C2 C4 H4 108.976 1.50 -SXJ C2 C4 H4A 108.976 1.50 -SXJ C5 C4 H4 108.967 1.50 -SXJ C5 C4 H4A 108.967 1.50 -SXJ H4 C4 H4A 107.697 1.50 -SXJ C4 C5 C6 113.124 1.50 -SXJ C4 C5 H5A 108.817 1.50 -SXJ C4 C5 H5 108.817 1.50 -SXJ C6 C5 H5A 108.996 1.50 -SXJ C6 C5 H5 108.996 1.50 -SXJ H5A C5 H5 107.782 1.50 -SXJ C5 C6 C37 107.243 2.39 -SXJ C5 C6 C7 111.090 1.50 -SXJ C5 C6 C13 110.736 2.25 -SXJ C37 C6 C7 107.243 2.39 -SXJ C37 C6 C13 111.942 3.00 -SXJ C7 C6 C13 110.736 2.25 -SXJ C6 C7 C8 111.805 1.50 -SXJ C6 C7 H7A 109.198 1.50 -SXJ C6 C7 H7 109.198 1.50 -SXJ C8 C7 H7A 109.076 1.50 -SXJ C8 C7 H7 109.076 1.50 -SXJ H7A C7 H7 107.793 1.50 -SXJ C7 C8 C9 114.697 1.50 -SXJ C7 C8 H8A 108.689 1.50 -SXJ C7 C8 H8 108.689 1.50 -SXJ C9 C8 H8A 108.771 1.50 -SXJ C9 C8 H8 108.771 1.50 -SXJ H8A C8 H8 107.689 1.50 -SXJ C8 C9 C20 110.292 1.50 -SXJ C8 C9 C11 109.564 1.50 -SXJ C8 C9 C10 107.693 1.50 -SXJ C20 C9 C11 107.671 1.50 -SXJ C20 C9 C10 109.925 1.50 -SXJ C11 C9 C10 111.680 1.80 -SXJ C9 C10 H10B 109.488 1.50 -SXJ C9 C10 H10 109.488 1.50 -SXJ C9 C10 H10A 109.488 1.50 -SXJ H10B C10 H10 109.398 1.50 -SXJ H10B C10 H10A 109.398 1.50 -SXJ H10 C10 H10A 109.398 1.50 -SXJ C9 C11 C16 108.744 1.50 -SXJ C9 C11 C13 115.592 2.08 -SXJ C9 C11 H11 104.856 1.50 -SXJ C16 C11 C13 112.578 2.81 -SXJ C16 C11 H11 105.391 1.50 -SXJ C13 C11 H11 106.480 1.76 -SXJ C6 C13 C11 110.544 1.67 -SXJ C6 C13 C15 111.327 1.50 -SXJ C6 C13 H13 106.501 1.50 -SXJ C11 C13 C15 115.539 1.50 -SXJ C11 C13 H13 106.451 1.50 -SXJ C15 C13 H13 106.058 1.50 -SXJ C2 C15 C13 114.828 1.50 -SXJ C2 C15 H15 108.600 1.50 -SXJ C2 C15 H15A 108.600 1.50 -SXJ C13 C15 H15 108.681 1.50 -SXJ C13 C15 H15A 108.681 1.50 -SXJ H15 C15 H15A 107.614 1.50 -SXJ C11 C16 C18 117.127 1.50 -SXJ C11 C16 O17 123.287 1.52 -SXJ C18 C16 O17 119.585 1.50 -SXJ C16 C18 C19 124.811 1.50 -SXJ C16 C18 H18 117.595 1.50 -SXJ C19 C18 H18 117.594 1.50 -SXJ C18 C19 C33 125.039 3.00 -SXJ C18 C19 C20 120.488 1.50 -SXJ C33 C19 C20 114.473 3.00 -SXJ C9 C20 C19 109.042 1.50 -SXJ C9 C20 C21 112.280 1.50 -SXJ C9 C20 C22 110.209 1.50 -SXJ C19 C20 C21 107.165 1.50 -SXJ C19 C20 C22 111.478 1.50 -SXJ C21 C20 C22 106.908 1.50 -SXJ C20 C21 H21 109.478 1.50 -SXJ C20 C21 H21B 109.478 1.50 -SXJ C20 C21 H21A 109.478 1.50 -SXJ H21 C21 H21B 109.398 1.50 -SXJ H21 C21 H21A 109.398 1.50 -SXJ H21B C21 H21A 109.398 1.50 -SXJ C20 C22 C23 114.239 1.50 -SXJ C20 C22 H22A 108.651 1.50 -SXJ C20 C22 H22 108.651 1.50 -SXJ C23 C22 H22A 108.762 1.50 -SXJ C23 C22 H22 108.762 1.50 -SXJ H22A C22 H22 107.689 1.50 -SXJ C22 C23 C24 110.558 1.50 -SXJ C22 C23 H23A 109.555 1.50 -SXJ C22 C23 H23 109.555 1.50 -SXJ C24 C23 H23A 109.552 1.50 -SXJ C24 C23 H23 109.552 1.50 -SXJ H23A C23 H23 107.994 1.50 -SXJ C23 C24 C26 113.953 1.50 -SXJ C23 C24 C33 110.013 1.50 -SXJ C23 C24 H24 104.632 1.50 -SXJ C26 C24 C33 117.260 1.50 -SXJ C26 C24 H24 104.880 1.50 -SXJ C33 C24 H24 104.719 1.50 -SXJ C24 C26 C28 111.844 2.91 -SXJ C24 C26 C29 112.233 2.39 -SXJ C24 C26 C27 111.844 2.91 -SXJ C28 C26 C29 108.726 1.50 -SXJ C28 C26 C27 108.082 1.50 -SXJ C29 C26 C27 108.726 1.50 -SXJ C26 C27 H27 109.506 1.50 -SXJ C26 C27 H27B 109.506 1.50 -SXJ C26 C27 H27A 109.506 1.50 -SXJ H27 C27 H27B 109.375 1.50 -SXJ H27 C27 H27A 109.375 1.50 -SXJ H27B C27 H27A 109.375 1.50 -SXJ C26 C28 H28A 109.506 1.50 -SXJ C26 C28 H28B 109.506 1.50 -SXJ C26 C28 H28 109.506 1.50 -SXJ H28A C28 H28B 109.375 1.50 -SXJ H28A C28 H28 109.375 1.50 -SXJ H28B C28 H28 109.375 1.50 -SXJ C26 C29 O30 114.141 3.00 -SXJ C26 C29 C31 123.268 3.00 -SXJ O30 C29 C31 122.591 3.00 -SXJ C29 O30 HO30 120.000 3.00 -SXJ C29 C31 C35 119.782 2.38 -SXJ C29 C31 C32 121.131 3.00 -SXJ C35 C31 C32 119.100 2.34 -SXJ C31 C32 C33 112.233 2.39 -SXJ C31 C32 H32 108.921 1.50 -SXJ C31 C32 H32A 108.921 1.50 -SXJ C33 C32 H32 108.810 1.50 -SXJ C33 C32 H32A 108.810 1.50 -SXJ H32 C32 H32A 107.740 1.50 -SXJ C19 C33 C24 108.561 1.50 -SXJ C19 C33 C32 112.095 2.05 -SXJ C19 C33 C34 107.732 1.50 -SXJ C24 C33 C32 110.815 2.54 -SXJ C24 C33 C34 114.596 1.50 -SXJ C32 C33 C34 109.315 1.50 -SXJ C33 C34 H34A 109.468 1.50 -SXJ C33 C34 H34B 109.468 1.50 -SXJ C33 C34 H34 109.468 1.50 -SXJ H34A C34 H34B 109.398 1.50 -SXJ H34A C34 H34 109.398 1.50 -SXJ H34B C34 H34 109.398 1.50 -SXJ C31 C35 N36 177.512 1.74 -SXJ C6 C37 O38 120.489 2.81 -SXJ C6 C37 O39 120.489 2.81 -SXJ O38 C37 O39 119.022 1.50 +SXJ C2 C1 H1 109.487 1.50 +SXJ C2 C1 H1B 109.487 1.50 +SXJ C2 C1 H1A 109.487 1.50 +SXJ H1 C1 H1B 109.341 1.90 +SXJ H1 C1 H1A 109.341 1.90 +SXJ H1B C1 H1A 109.341 1.90 +SXJ C1 C2 C15 109.841 2.13 +SXJ C1 C2 C4 110.134 1.50 +SXJ C1 C2 C3 109.091 1.50 +SXJ C15 C2 C4 108.357 1.50 +SXJ C15 C2 C3 109.841 2.13 +SXJ C4 C2 C3 110.134 1.50 +SXJ C2 C3 H3A 109.487 1.50 +SXJ C2 C3 H3B 109.487 1.50 +SXJ C2 C3 H3 109.487 1.50 +SXJ H3A C3 H3B 109.341 1.90 +SXJ H3A C3 H3 109.341 1.90 +SXJ H3B C3 H3 109.341 1.90 +SXJ C2 C4 C5 113.051 1.50 +SXJ C2 C4 H4 108.934 1.50 +SXJ C2 C4 H4A 108.934 1.50 +SXJ C5 C4 H4 108.991 1.50 +SXJ C5 C4 H4A 108.991 1.50 +SXJ H4 C4 H4A 107.724 1.50 +SXJ C4 C5 C6 113.211 1.50 +SXJ C4 C5 H5A 108.836 1.50 +SXJ C4 C5 H5 108.836 1.50 +SXJ C6 C5 H5A 108.939 1.50 +SXJ C6 C5 H5 108.939 1.50 +SXJ H5A C5 H5 107.823 1.50 +SXJ C5 C6 C37 107.671 3.00 +SXJ C5 C6 C7 111.212 1.74 +SXJ C5 C6 C13 110.439 1.50 +SXJ C37 C6 C7 107.671 3.00 +SXJ C37 C6 C13 109.734 3.00 +SXJ C7 C6 C13 109.171 1.50 +SXJ C6 C7 C8 111.782 1.50 +SXJ C6 C7 H7A 109.173 1.50 +SXJ C6 C7 H7 109.173 1.50 +SXJ C8 C7 H7A 108.956 1.50 +SXJ C8 C7 H7 108.956 1.50 +SXJ H7A C7 H7 107.700 1.50 +SXJ C7 C8 C9 113.947 1.82 +SXJ C7 C8 H8A 108.791 1.50 +SXJ C7 C8 H8 108.791 1.50 +SXJ C9 C8 H8A 108.730 1.50 +SXJ C9 C8 H8 108.730 1.50 +SXJ H8A C8 H8 107.789 1.50 +SXJ C8 C9 C20 110.329 1.50 +SXJ C8 C9 C11 108.942 1.50 +SXJ C8 C9 C10 107.621 1.50 +SXJ C20 C9 C11 107.785 1.50 +SXJ C20 C9 C10 110.069 1.50 +SXJ C11 C9 C10 110.753 1.50 +SXJ C9 C10 H10B 109.537 1.50 +SXJ C9 C10 H10 109.537 1.50 +SXJ C9 C10 H10A 109.537 1.50 +SXJ H10B C10 H10 109.368 1.50 +SXJ H10B C10 H10A 109.368 1.50 +SXJ H10 C10 H10A 109.368 1.50 +SXJ C9 C11 C16 108.854 1.50 +SXJ C9 C11 C13 117.219 1.50 +SXJ C9 C11 H11 104.109 1.50 +SXJ C16 C11 C13 113.493 1.64 +SXJ C16 C11 H11 105.225 2.24 +SXJ C13 C11 H11 104.181 1.50 +SXJ C6 C13 C11 109.157 1.50 +SXJ C6 C13 C15 111.635 1.50 +SXJ C6 C13 H13 106.492 1.50 +SXJ C11 C13 C15 115.987 1.50 +SXJ C11 C13 H13 106.450 1.50 +SXJ C15 C13 H13 106.526 1.50 +SXJ C2 C15 C13 114.128 1.50 +SXJ C2 C15 H15 108.645 1.50 +SXJ C2 C15 H15A 108.645 1.50 +SXJ C13 C15 H15 108.681 1.50 +SXJ C13 C15 H15A 108.681 1.50 +SXJ H15 C15 H15A 107.365 1.97 +SXJ C11 C16 C18 117.321 1.50 +SXJ C11 C16 O17 123.273 1.50 +SXJ C18 C16 O17 119.417 1.50 +SXJ C16 C18 C19 124.737 1.50 +SXJ C16 C18 H18 117.516 1.50 +SXJ C19 C18 H18 117.746 1.50 +SXJ C18 C19 C33 123.642 3.00 +SXJ C18 C19 C20 120.906 1.50 +SXJ C33 C19 C20 115.451 3.00 +SXJ C9 C20 C19 108.979 1.50 +SXJ C9 C20 C21 112.266 1.50 +SXJ C9 C20 C22 110.170 1.50 +SXJ C19 C20 C21 106.983 1.50 +SXJ C19 C20 C22 111.726 1.52 +SXJ C21 C20 C22 106.925 1.50 +SXJ C20 C21 H21 109.551 1.50 +SXJ C20 C21 H21B 109.551 1.50 +SXJ C20 C21 H21A 109.551 1.50 +SXJ H21 C21 H21B 109.368 1.50 +SXJ H21 C21 H21A 109.368 1.50 +SXJ H21B C21 H21A 109.368 1.50 +SXJ C20 C22 C23 114.170 1.50 +SXJ C20 C22 H22A 108.641 1.50 +SXJ C20 C22 H22 108.641 1.50 +SXJ C23 C22 H22A 108.780 1.50 +SXJ C23 C22 H22 108.780 1.50 +SXJ H22A C22 H22 107.789 1.50 +SXJ C22 C23 C24 110.416 1.50 +SXJ C22 C23 H23A 109.570 1.50 +SXJ C22 C23 H23 109.570 1.50 +SXJ C24 C23 H23A 109.519 1.50 +SXJ C24 C23 H23 109.519 1.50 +SXJ H23A C23 H23 108.059 1.50 +SXJ C23 C24 C26 113.952 1.50 +SXJ C23 C24 C33 110.332 1.50 +SXJ C23 C24 H24 104.691 1.50 +SXJ C26 C24 C33 116.765 2.43 +SXJ C26 C24 H24 104.769 1.50 +SXJ C33 C24 H24 104.722 1.50 +SXJ C24 C26 C28 111.831 3.00 +SXJ C24 C26 C29 110.051 1.50 +SXJ C24 C26 C27 111.831 3.00 +SXJ C28 C26 C29 108.141 1.50 +SXJ C28 C26 C27 108.080 1.50 +SXJ C29 C26 C27 108.141 1.50 +SXJ C26 C27 H27 109.509 1.50 +SXJ C26 C27 H27B 109.509 1.50 +SXJ C26 C27 H27A 109.509 1.50 +SXJ H27 C27 H27B 109.403 1.50 +SXJ H27 C27 H27A 109.403 1.50 +SXJ H27B C27 H27A 109.403 1.50 +SXJ C26 C28 H28A 109.509 1.50 +SXJ C26 C28 H28B 109.509 1.50 +SXJ C26 C28 H28 109.509 1.50 +SXJ H28A C28 H28B 109.403 1.50 +SXJ H28A C28 H28 109.403 1.50 +SXJ H28B C28 H28 109.403 1.50 +SXJ C26 C29 O30 115.204 1.78 +SXJ C26 C29 C31 122.774 3.00 +SXJ O30 C29 C31 122.022 3.00 +SXJ C29 O30 HO30 104.522 3.00 +SXJ C29 C31 C35 120.702 3.00 +SXJ C29 C31 C32 120.325 1.50 +SXJ C35 C31 C32 118.973 3.00 +SXJ C31 C32 C33 112.312 3.00 +SXJ C31 C32 H32 108.888 1.50 +SXJ C31 C32 H32A 108.888 1.50 +SXJ C33 C32 H32 109.018 1.50 +SXJ C33 C32 H32A 109.018 1.50 +SXJ H32 C32 H32A 107.685 1.50 +SXJ C19 C33 C24 108.030 2.61 +SXJ C19 C33 C32 111.836 3.00 +SXJ C19 C33 C34 107.933 2.80 +SXJ C24 C33 C32 107.000 1.50 +SXJ C24 C33 C34 114.600 1.50 +SXJ C32 C33 C34 109.494 1.50 +SXJ C33 C34 H34A 109.468 1.50 +SXJ C33 C34 H34B 109.468 1.50 +SXJ C33 C34 H34 109.468 1.50 +SXJ H34A C34 H34B 109.368 1.50 +SXJ H34A C34 H34 109.368 1.50 +SXJ H34B C34 H34 109.368 1.50 +SXJ C31 C35 N36 180.000 3.00 +SXJ C6 C37 O38 120.481 3.00 +SXJ C6 C37 O39 120.481 3.00 +SXJ O38 C37 O39 119.037 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -372,42 +457,42 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -SXJ sp3_sp3_156 H1 C1 C2 C3 60.000 10.0 3 -SXJ sp3_sp3_37 C9 C11 C13 C6 60.000 10.0 3 -SXJ sp2_sp3_10 O17 C16 C11 C9 180.000 10.0 6 -SXJ sp3_sp3_64 C6 C13 C15 C2 -60.000 10.0 3 -SXJ sp2_sp2_7 O17 C16 C18 C19 180.000 5.0 2 -SXJ sp2_sp2_2 C16 C18 C19 C33 180.000 5.0 2 -SXJ sp2_sp3_2 C18 C19 C20 C21 120.000 10.0 6 -SXJ sp2_sp3_18 C18 C19 C33 C34 60.000 10.0 6 -SXJ sp3_sp3_190 C9 C20 C21 H21 180.000 10.0 3 -SXJ sp3_sp3_133 C21 C20 C22 C23 180.000 10.0 3 -SXJ sp3_sp3_118 C20 C22 C23 C24 -60.000 10.0 3 -SXJ sp3_sp3_57 C13 C15 C2 C1 -60.000 10.0 3 -SXJ sp3_sp3_178 C1 C2 C3 H3A -60.000 10.0 3 -SXJ sp3_sp3_166 C1 C2 C4 C5 60.000 10.0 3 -SXJ sp3_sp3_110 C22 C23 C24 C26 180.000 10.0 3 -SXJ sp3_sp3_140 C23 C24 C26 C28 60.000 10.0 3 -SXJ sp3_sp3_102 C23 C24 C33 C34 180.000 10.0 3 -SXJ sp3_sp3_214 C28 C26 C27 H27 -60.000 10.0 3 -SXJ sp3_sp3_205 C27 C26 C28 H28A -60.000 10.0 3 -SXJ sp2_sp3_24 O30 C29 C26 C28 60.000 10.0 6 -SXJ sp2_sp2_13 C26 C29 O30 HO30 180.000 5.0 2 -SXJ sp2_sp2_12 O30 C29 C31 C35 0.000 5.0 2 -SXJ sp2_sp3_28 C35 C31 C32 C33 180.000 10.0 6 -SXJ other_tor_1 N36 C35 C31 C29 90.000 10.0 1 -SXJ sp3_sp3_147 C31 C32 C33 C34 -60.000 10.0 3 -SXJ sp3_sp3_217 C19 C33 C34 H34A 180.000 10.0 3 -SXJ sp3_sp3_91 C2 C4 C5 C6 60.000 10.0 3 -SXJ sp3_sp3_83 C4 C5 C6 C37 60.000 10.0 3 -SXJ sp3_sp3_75 C11 C13 C6 C37 -60.000 10.0 3 -SXJ sp2_sp3_31 O38 C37 C6 C5 0.000 10.0 6 -SXJ sp3_sp3_7 C37 C6 C7 C8 180.000 10.0 3 -SXJ sp3_sp3_10 C6 C7 C8 C9 -60.000 10.0 3 -SXJ sp3_sp3_21 C7 C8 C9 C10 -60.000 10.0 3 -SXJ sp3_sp3_30 C16 C11 C9 C10 180.000 10.0 3 -SXJ sp3_sp3_51 C21 C20 C9 C10 180.000 10.0 3 -SXJ sp3_sp3_181 H10B C10 C9 C8 180.000 10.0 3 +SXJ sp3_sp3_1 H1 C1 C2 C3 60.000 10.0 3 +SXJ sp3_sp3_2 C9 C11 C13 C6 60.000 10.0 3 +SXJ sp2_sp3_1 O17 C16 C11 C9 180.000 20.0 6 +SXJ sp3_sp3_3 C6 C13 C15 C2 -60.000 10.0 3 +SXJ sp2_sp2_1 O17 C16 C18 C19 180.000 5.0 1 +SXJ sp2_sp2_2 C16 C18 C19 C33 180.000 5.0 1 +SXJ sp2_sp3_2 C18 C19 C20 C21 120.000 20.0 6 +SXJ sp2_sp3_3 C18 C19 C33 C34 60.000 20.0 6 +SXJ sp3_sp3_4 C9 C20 C21 H21 180.000 10.0 3 +SXJ sp3_sp3_5 C21 C20 C22 C23 180.000 10.0 3 +SXJ sp3_sp3_6 C20 C22 C23 C24 -60.000 10.0 3 +SXJ sp3_sp3_7 C13 C15 C2 C1 -60.000 10.0 3 +SXJ sp3_sp3_8 C1 C2 C3 H3A -60.000 10.0 3 +SXJ sp3_sp3_9 C1 C2 C4 C5 60.000 10.0 3 +SXJ sp3_sp3_10 C22 C23 C24 C26 180.000 10.0 3 +SXJ sp3_sp3_11 C23 C24 C26 C28 60.000 10.0 3 +SXJ sp3_sp3_12 C23 C24 C33 C34 180.000 10.0 3 +SXJ sp3_sp3_13 C28 C26 C27 H27 -60.000 10.0 3 +SXJ sp3_sp3_14 C27 C26 C28 H28A -60.000 10.0 3 +SXJ sp2_sp3_4 O30 C29 C26 C28 60.000 20.0 6 +SXJ sp2_sp2_3 C26 C29 O30 HO30 180.000 5.0 2 +SXJ sp2_sp2_4 O30 C29 C31 C35 0.000 5.0 1 +SXJ sp2_sp3_5 C35 C31 C32 C33 180.000 20.0 6 +SXJ sp3_sp3_15 C31 C32 C33 C34 -60.000 10.0 3 +SXJ sp3_sp3_16 C19 C33 C34 H34A 180.000 10.0 3 +SXJ sp3_sp3_17 C2 C4 C5 C6 60.000 10.0 3 +SXJ sp3_sp3_18 C4 C5 C6 C37 60.000 10.0 3 +SXJ sp3_sp3_19 C11 C13 C6 C37 -60.000 10.0 3 +SXJ sp2_sp3_6 O38 C37 C6 C5 0.000 20.0 6 +SXJ sp3_sp3_20 C37 C6 C7 C8 180.000 10.0 3 +SXJ sp3_sp3_21 C6 C7 C8 C9 -60.000 10.0 3 +SXJ sp3_sp3_22 C7 C8 C9 C10 -60.000 10.0 3 +SXJ sp3_sp3_23 C16 C11 C9 C10 180.000 10.0 3 +SXJ sp3_sp3_24 C21 C20 C9 C10 180.000 10.0 3 +SXJ sp3_sp3_25 H10B C10 C9 C8 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -416,63 +501,102 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -SXJ chir_1 C2 C15 C4 C1 both -SXJ chir_2 C6 C37 C13 C7 positive -SXJ chir_3 C9 C20 C11 C8 negative -SXJ chir_4 C11 C16 C9 C13 negative -SXJ chir_5 C13 C6 C11 C15 positive -SXJ chir_6 C20 C19 C9 C22 positive -SXJ chir_7 C24 C26 C33 C23 negative -SXJ chir_8 C26 C29 C24 C28 both -SXJ chir_9 C33 C19 C24 C32 positive +SXJ chir_1 C6 C37 C13 C7 positive +SXJ chir_2 C9 C20 C11 C8 negative +SXJ chir_3 C11 C16 C9 C13 negative +SXJ chir_4 C13 C6 C11 C15 positive +SXJ chir_5 C20 C19 C9 C22 positive +SXJ chir_6 C24 C26 C33 C23 negative +SXJ chir_7 C33 C19 C24 C32 positive +SXJ chir_8 C2 C15 C4 C1 both +SXJ chir_9 C26 C29 C24 C28 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -SXJ plan-1 C11 0.020 -SXJ plan-1 C16 0.020 -SXJ plan-1 C18 0.020 -SXJ plan-1 O17 0.020 -SXJ plan-2 C16 0.020 -SXJ plan-2 C18 0.020 -SXJ plan-2 C19 0.020 -SXJ plan-2 H18 0.020 -SXJ plan-3 C18 0.020 -SXJ plan-3 C19 0.020 -SXJ plan-3 C20 0.020 -SXJ plan-3 C33 0.020 -SXJ plan-4 C26 0.020 -SXJ plan-4 C29 0.020 -SXJ plan-4 C31 0.020 -SXJ plan-4 O30 0.020 -SXJ plan-5 C29 0.020 -SXJ plan-5 C31 0.020 -SXJ plan-5 C32 0.020 -SXJ plan-5 C35 0.020 -SXJ plan-6 C37 0.020 -SXJ plan-6 C6 0.020 -SXJ plan-6 O38 0.020 -SXJ plan-6 O39 0.020 +SXJ plan-1 C11 0.020 +SXJ plan-1 C16 0.020 +SXJ plan-1 C18 0.020 +SXJ plan-1 O17 0.020 +SXJ plan-2 C16 0.020 +SXJ plan-2 C18 0.020 +SXJ plan-2 C19 0.020 +SXJ plan-2 H18 0.020 +SXJ plan-3 C18 0.020 +SXJ plan-3 C19 0.020 +SXJ plan-3 C20 0.020 +SXJ plan-3 C33 0.020 +SXJ plan-4 C26 0.020 +SXJ plan-4 C29 0.020 +SXJ plan-4 C31 0.020 +SXJ plan-4 O30 0.020 +SXJ plan-5 C29 0.020 +SXJ plan-5 C31 0.020 +SXJ plan-5 C32 0.020 +SXJ plan-5 C35 0.020 +SXJ plan-6 C37 0.020 +SXJ plan-6 C6 0.020 +SXJ plan-6 O38 0.020 +SXJ plan-6 O39 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SXJ ring-1 C6 NO +SXJ ring-1 C7 NO +SXJ ring-1 C8 NO +SXJ ring-1 C9 NO +SXJ ring-1 C11 NO +SXJ ring-1 C13 NO +SXJ ring-2 C9 NO +SXJ ring-2 C11 NO +SXJ ring-2 C16 NO +SXJ ring-2 C18 NO +SXJ ring-2 C19 NO +SXJ ring-2 C20 NO +SXJ ring-3 C2 NO +SXJ ring-3 C4 NO +SXJ ring-3 C5 NO +SXJ ring-3 C6 NO +SXJ ring-3 C13 NO +SXJ ring-3 C15 NO +SXJ ring-4 C19 NO +SXJ ring-4 C20 NO +SXJ ring-4 C22 NO +SXJ ring-4 C23 NO +SXJ ring-4 C24 NO +SXJ ring-4 C33 NO +SXJ ring-5 C24 NO +SXJ ring-5 C26 NO +SXJ ring-5 C29 NO +SXJ ring-5 C31 NO +SXJ ring-5 C32 NO +SXJ ring-5 C33 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -SXJ SMILES ACDLabs 12.01 O=C(O)C12CCC3(C)C4(C(=CC(=O)C3C2CC(C)(C)CC1)C5(CC(C#N)=C(O)C(C5CC4)(C)C)C)C -SXJ InChI InChI 1.03 InChI=1S/C31H43NO4/c1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6/h14,19,21,23,34H,8-13,15-16H2,1-7H3,(H,35,36)/t19-,21-,23-,28-,29+,30+,31-/m0/s1 -SXJ InChIKey InChI 1.03 YTXFWWUYCLBPKV-UQMAOPSPSA-N -SXJ SMILES_CANONICAL CACTVS 3.385 CC1(C)CC[C@@]2(CC[C@]3(C)[C@@H]([C@@H]2C1)C(=O)C=C4[C@@]5(C)CC(=C(O)C(C)(C)[C@@H]5CC[C@@]34C)C#N)C(O)=O -SXJ SMILES CACTVS 3.385 CC1(C)CC[C]2(CC[C]3(C)[CH]([CH]2C1)C(=O)C=C4[C]5(C)CC(=C(O)C(C)(C)[CH]5CC[C]34C)C#N)C(O)=O -SXJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(CC(=C(C5(C)C)O)C#N)C)C)(C)C)C(=O)O -SXJ SMILES "OpenEye OEToolkits" 1.7.6 CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(CC(=C(C5(C)C)O)C#N)C)C)C)C(=O)O)C +SXJ SMILES ACDLabs 12.01 "O=C(O)C12CCC3(C)C4(C(=CC(=O)C3C2CC(C)(C)CC1)C5(CC(C#N)=C(O)C(C5CC4)(C)C)C)C" +SXJ InChI InChI 1.03 "InChI=1S/C31H43NO4/c1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6/h14,19,21,23,34H,8-13,15-16H2,1-7H3,(H,35,36)/t19-,21-,23-,28-,29+,30+,31-/m0/s1" +SXJ InChIKey InChI 1.03 YTXFWWUYCLBPKV-UQMAOPSPSA-N +SXJ SMILES_CANONICAL CACTVS 3.385 "CC1(C)CC[C@@]2(CC[C@]3(C)[C@@H]([C@@H]2C1)C(=O)C=C4[C@@]5(C)CC(=C(O)C(C)(C)[C@@H]5CC[C@@]34C)C#N)C(O)=O" +SXJ SMILES CACTVS 3.385 "CC1(C)CC[C]2(CC[C]3(C)[CH]([CH]2C1)C(=O)C=C4[C]5(C)CC(=C(O)C(C)(C)[CH]5CC[C]34C)C#N)C(O)=O" +SXJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(CC(=C(C5(C)C)O)C#N)C)C)(C)C)C(=O)O" +SXJ SMILES "OpenEye OEToolkits" 1.7.6 "CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(CC(=C(C5(C)C)O)C#N)C)C)C)C(=O)O)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -SXJ acedrg 243 "dictionary generator" -SXJ acedrg_database 11 "data source" -SXJ rdkit 2017.03.2 "Chemoinformatics tool" -SXJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SXJ acedrg 326 "dictionary generator" +SXJ acedrg_database 12 "data source" +SXJ rdkit 2023.03.3 "Chemoinformatics tool" +SXJ servalcat 0.4.120 'optimization tool' diff --git a/s/SY1.cif b/s/SY1.cif index ae2256182..5c20754f9 100644 --- a/s/SY1.cif +++ b/s/SY1.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,128 +7,183 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -SY1 SY1 2-({2-[(3R)-3-AMINOPIPERIDIN-1-YL]-4-OXOQUINAZOLIN-3(4H)-YL}METHYL)BENZONITRILE NON-POLYMER 48 27 . -# +SY1 SY1 "2-({2-[(3R)-3-AMINOPIPERIDIN-1-YL]-4-OXOQUINAZOLIN-3(4H)-YL}METHYL)BENZONITRILE" NON-POLYMER 48 27 . + data_comp_SY1 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SY1 N1 N NT2 0 -44.676 -19.504 19.455 -SY1 C4 C CH2 0 -45.825 -21.245 16.254 -SY1 C5 C CH2 0 -44.470 -21.299 15.578 -SY1 C7 C CH2 0 -43.492 -19.792 17.276 -SY1 C8 C CR6 0 -43.363 -19.155 14.855 -SY1 C10 C CR66 0 -43.673 -17.006 13.994 -SY1 C13 C CR16 0 -43.151 -15.003 12.108 -SY1 C15 C CR66 0 -42.772 -17.243 12.927 -SY1 C20 C CR6 0 -40.285 -20.802 13.597 -SY1 C21 C CR16 0 -39.688 -21.367 12.474 -SY1 C22 C CR16 0 -38.308 -21.360 12.313 -SY1 C24 C CR16 0 -38.060 -20.231 14.409 -SY1 C26 C CSP 0 -40.001 -19.631 15.773 -SY1 N27 N NSP 0 -40.410 -19.194 16.754 -SY1 C25 C CR6 0 -39.446 -20.226 14.584 -SY1 C23 C CR16 0 -37.501 -20.794 13.282 -SY1 C19 C CH2 0 -41.796 -20.817 13.742 -SY1 N18 N NR6 0 -42.446 -19.482 13.832 -SY1 N6 N NR6 0 -43.721 -20.059 15.846 -SY1 C3 C CH2 0 -45.695 -20.961 17.750 -SY1 C2 C CH1 0 -44.849 -19.713 18.010 -SY1 C16 C CR6 0 -42.130 -18.544 12.833 -SY1 O17 O O 0 -41.343 -18.824 11.932 -SY1 N9 N NRD6 0 -43.944 -17.992 14.937 -SY1 C14 C CR16 0 -42.518 -16.215 11.977 -SY1 C12 C CR16 0 -44.045 -14.777 13.172 -SY1 C11 C CR16 0 -44.301 -15.754 14.094 -SY1 HN11 H H 0 -45.466 -19.363 19.837 -SY1 HN12 H H 0 -44.159 -18.796 19.599 -SY1 H41 H H 0 -46.371 -20.540 15.832 -SY1 H42 H H 0 -46.287 -22.107 16.124 -SY1 H51 H H 0 -43.970 -22.060 15.913 -SY1 H52 H H 0 -44.589 -21.413 14.622 -SY1 H71 H H 0 -43.005 -18.940 17.387 -SY1 H72 H H 0 -42.945 -20.515 17.666 -SY1 H13 H H 0 -42.986 -14.317 11.481 -SY1 H21 H H 0 -40.231 -21.751 11.805 -SY1 H22 H H 0 -37.922 -21.745 11.542 -SY1 H24 H H 0 -37.504 -19.848 15.065 -SY1 H23 H H 0 -36.563 -20.794 13.173 -SY1 H191 H H 0 -42.008 -21.335 14.540 -SY1 H192 H H 0 -42.181 -21.291 12.980 -SY1 H31 H H 0 -45.279 -21.735 18.198 -SY1 H32 H H 0 -46.593 -20.831 18.139 -SY1 H2 H H 0 -45.345 -18.939 17.649 -SY1 H14 H H 0 -41.924 -16.358 11.267 -SY1 H12 H H 0 -44.474 -13.940 13.252 -SY1 H11 H H 0 -44.902 -15.591 14.802 +SY1 N1 N1 N N32 0 -44.800 -19.311 19.531 +SY1 C4 C4 C CH2 0 -45.529 -21.568 16.532 +SY1 C5 C5 C CH2 0 -44.174 -21.432 15.842 +SY1 C7 C7 C CH2 0 -43.510 -19.645 17.396 +SY1 C8 C8 C CR6 0 -43.217 -19.235 14.940 +SY1 C10 C10 C CR66 0 -43.710 -17.102 14.103 +SY1 C13 C13 C CR16 0 -43.402 -15.071 12.232 +SY1 C15 C15 C CR66 0 -42.899 -17.288 12.988 +SY1 C20 C20 C CR6 0 -40.204 -20.788 13.406 +SY1 C21 C21 C CR16 0 -39.634 -21.360 12.274 +SY1 C22 C22 C CR16 0 -38.265 -21.335 12.067 +SY1 C24 C24 C CR16 0 -37.963 -20.187 14.139 +SY1 C26 C26 C CSP 0 -39.866 -19.609 15.551 +SY1 N27 N27 N NSP 0 -40.250 -19.122 16.510 +SY1 C25 C25 C CR6 0 -39.344 -20.208 14.348 +SY1 C23 C23 C CR16 0 -37.434 -20.752 12.999 +SY1 C19 C19 C CH2 0 -41.706 -20.822 13.636 +SY1 N18 N18 N NH0 0 -42.440 -19.540 13.810 +SY1 N6 N6 N NH0 0 -43.638 -20.067 15.991 +SY1 C3 C3 C CH2 0 -45.498 -21.086 17.982 +SY1 C2 C2 C CH1 0 -44.886 -19.696 18.123 +SY1 C16 C16 C CR6 0 -42.219 -18.558 12.822 +SY1 O17 O17 O O 0 -41.493 -18.795 11.862 +SY1 N9 N9 N N20 0 -43.880 -18.088 15.036 +SY1 C14 C14 C CR16 0 -42.748 -16.263 12.048 +SY1 C12 C12 C CR16 0 -44.220 -14.883 13.353 +SY1 C11 C11 C CR16 0 -44.374 -15.878 14.272 +SY1 HN11 HN11 H H 0 -44.574 -18.455 19.605 +SY1 HN12 HN12 H H 0 -44.203 -19.797 19.978 +SY1 H41 H41 H H 0 -45.807 -22.514 16.513 +SY1 H42 H42 H H 0 -46.201 -21.048 16.031 +SY1 H51 H51 H H 0 -44.281 -21.637 14.900 +SY1 H52 H52 H H 0 -43.552 -22.074 16.219 +SY1 H71 H71 H H 0 -43.153 -18.730 17.445 +SY1 H72 H72 H H 0 -42.873 -20.234 17.863 +SY1 H13 H13 H H 0 -43.302 -14.377 11.600 +SY1 H21 H21 H H 0 -40.192 -21.759 11.626 +SY1 H22 H22 H H 0 -37.901 -21.722 11.287 +SY1 H24 H24 H H 0 -37.394 -19.788 14.775 +SY1 H23 H23 H H 0 -36.500 -20.739 12.856 +SY1 H191 H191 H H 0 -41.854 -21.371 14.429 +SY1 H192 H192 H H 0 -42.121 -21.296 12.886 +SY1 H31 H31 H H 0 -44.981 -21.722 18.526 +SY1 H32 H32 H H 0 -46.416 -21.069 18.337 +SY1 H2 H2 H H 0 -45.491 -19.050 17.670 +SY1 H14 H14 H H 0 -42.202 -16.382 11.297 +SY1 H12 H12 H H 0 -44.669 -14.062 13.474 +SY1 H11 H11 H H 0 -44.926 -15.746 15.027 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SY1 N1 N(C[6]C[6]2H)(H)2 +SY1 C4 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>} +SY1 C5 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{1|C<4>,1|N<2>,1|N<3>,4|H<1>} +SY1 C7 C[6](N[6]C[6a]C[6])(C[6]C[6]HN)(H)2{1|C<4>,1|N<2>,1|N<3>,4|H<1>} +SY1 C8 C[6a](N[6a]C[6a,6a])(N[6a]C[6a]C)(N[6]C[6]2){1|O<1>,2|C<3>,2|C<4>,4|H<1>} +SY1 C10 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|C<3>,1|O<1>,2|H<1>,2|N<3>} +SY1 C13 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +SY1 C15 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,2|C<3>,2|H<1>} +SY1 C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN[6a]HH){1|C<3>,2|H<1>} +SY1 C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +SY1 C22 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +SY1 C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +SY1 C26 C(C[6a]C[6a]2)(N) +SY1 N27 N(CC[6a]) +SY1 C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +SY1 C23 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +SY1 C19 C(C[6a]C[6a]2)(N[6a]C[6a]2)(H)2 +SY1 N18 N[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]N[6])(CC[6a]HH){2|C<3>,2|C<4>} +SY1 N6 N[6](C[6a]N[6a]2)(C[6]C[6]HH)2{1|N<3>,2|C<3>,2|C<4>,3|H<1>} +SY1 C3 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|N<3>,4|H<1>} +SY1 C2 C[6](C[6]C[6]HH)(C[6]N[6]HH)(NHH)(H){1|C<3>,1|C<4>,2|H<1>} +SY1 C16 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +SY1 O17 O(C[6a]C[6a,6a]N[6a]) +SY1 N9 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]N[6]){1|H<1>,3|C<3>,3|C<4>} +SY1 C14 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<1>} +SY1 C12 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +SY1 C11 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +SY1 HN11 H(NC[6]H) +SY1 HN12 H(NC[6]H) +SY1 H41 H(C[6]C[6]2H) +SY1 H42 H(C[6]C[6]2H) +SY1 H51 H(C[6]C[6]N[6]H) +SY1 H52 H(C[6]C[6]N[6]H) +SY1 H71 H(C[6]C[6]N[6]H) +SY1 H72 H(C[6]C[6]N[6]H) +SY1 H13 H(C[6a]C[6a]2) +SY1 H21 H(C[6a]C[6a]2) +SY1 H22 H(C[6a]C[6a]2) +SY1 H24 H(C[6a]C[6a]2) +SY1 H23 H(C[6a]C[6a]2) +SY1 H191 H(CC[6a]N[6a]H) +SY1 H192 H(CC[6a]N[6a]H) +SY1 H31 H(C[6]C[6]2H) +SY1 H32 H(C[6]C[6]2H) +SY1 H2 H(C[6]C[6]2N) +SY1 H14 H(C[6a]C[6a,6a]C[6a]) +SY1 H12 H(C[6a]C[6a]2) +SY1 H11 H(C[6a]C[6a,6a]C[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SY1 N1 C2 SINGLE n 1.470 0.0107 1.470 0.0107 -SY1 C4 C5 SINGLE n 1.512 0.0144 1.512 0.0144 -SY1 C4 C3 SINGLE n 1.526 0.0100 1.526 0.0100 -SY1 C5 N6 SINGLE n 1.471 0.0100 1.471 0.0100 -SY1 C7 N6 SINGLE n 1.471 0.0100 1.471 0.0100 -SY1 C7 C2 SINGLE n 1.538 0.0178 1.538 0.0178 -SY1 C8 N18 SINGLE y 1.394 0.0100 1.394 0.0100 -SY1 C8 N9 DOUBLE y 1.297 0.0100 1.297 0.0100 -SY1 C8 N6 SINGLE n 1.368 0.0200 1.368 0.0200 -SY1 C10 C15 DOUBLE y 1.419 0.0129 1.419 0.0129 -SY1 C10 C11 SINGLE y 1.401 0.0100 1.401 0.0100 -SY1 C10 N9 SINGLE y 1.392 0.0100 1.392 0.0100 -SY1 C13 C14 DOUBLE y 1.371 0.0100 1.371 0.0100 -SY1 C13 C12 SINGLE y 1.401 0.0132 1.401 0.0132 -SY1 C15 C14 SINGLE y 1.418 0.0111 1.418 0.0111 -SY1 C15 C16 SINGLE y 1.451 0.0100 1.451 0.0100 -SY1 C20 C21 DOUBLE y 1.386 0.0100 1.386 0.0100 -SY1 C20 C19 SINGLE n 1.512 0.0100 1.512 0.0100 -SY1 C20 C25 SINGLE y 1.402 0.0148 1.402 0.0148 -SY1 C21 C22 SINGLE y 1.387 0.0100 1.387 0.0100 -SY1 C22 C23 DOUBLE y 1.381 0.0100 1.381 0.0100 -SY1 C24 C23 SINGLE y 1.375 0.0100 1.375 0.0100 -SY1 C24 C25 DOUBLE y 1.392 0.0100 1.392 0.0100 -SY1 C26 C25 SINGLE n 1.440 0.0102 1.440 0.0102 -SY1 C26 N27 TRIPLE n 1.149 0.0200 1.149 0.0200 -SY1 C19 N18 SINGLE n 1.475 0.0100 1.475 0.0100 -SY1 N18 C16 SINGLE y 1.391 0.0100 1.391 0.0100 -SY1 C3 C2 SINGLE n 1.527 0.0100 1.527 0.0100 -SY1 C16 O17 DOUBLE n 1.227 0.0100 1.227 0.0100 -SY1 C12 C11 DOUBLE y 1.363 0.0103 1.363 0.0103 -SY1 N1 HN11 SINGLE n 1.036 0.0160 0.889 0.0200 -SY1 N1 HN12 SINGLE n 1.036 0.0160 0.889 0.0200 -SY1 C4 H41 SINGLE n 1.089 0.0100 0.987 0.0100 -SY1 C4 H42 SINGLE n 1.089 0.0100 0.987 0.0100 -SY1 C5 H51 SINGLE n 1.089 0.0100 0.970 0.0100 -SY1 C5 H52 SINGLE n 1.089 0.0100 0.970 0.0100 -SY1 C7 H71 SINGLE n 1.089 0.0100 0.987 0.0100 -SY1 C7 H72 SINGLE n 1.089 0.0100 0.987 0.0100 -SY1 C13 H13 SINGLE n 1.082 0.0130 0.944 0.0184 -SY1 C21 H21 SINGLE n 1.082 0.0130 0.943 0.0173 -SY1 C22 H22 SINGLE n 1.082 0.0130 0.944 0.0175 -SY1 C24 H24 SINGLE n 1.082 0.0130 0.941 0.0168 -SY1 C23 H23 SINGLE n 1.082 0.0130 0.944 0.0150 -SY1 C19 H191 SINGLE n 1.089 0.0100 0.977 0.0114 -SY1 C19 H192 SINGLE n 1.089 0.0100 0.977 0.0114 -SY1 C3 H31 SINGLE n 1.089 0.0100 0.987 0.0100 -SY1 C3 H32 SINGLE n 1.089 0.0100 0.987 0.0100 -SY1 C2 H2 SINGLE n 1.089 0.0100 0.988 0.0199 -SY1 C14 H14 SINGLE n 1.082 0.0130 0.937 0.0161 -SY1 C12 H12 SINGLE n 1.082 0.0130 0.944 0.0200 -SY1 C11 H11 SINGLE n 1.082 0.0130 0.943 0.0197 +SY1 N1 C2 SINGLE n 1.459 0.0113 1.459 0.0113 +SY1 C4 C5 SINGLE n 1.513 0.0150 1.513 0.0150 +SY1 C4 C3 SINGLE n 1.517 0.0136 1.517 0.0136 +SY1 C5 N6 SINGLE n 1.463 0.0100 1.463 0.0100 +SY1 C7 N6 SINGLE n 1.460 0.0101 1.460 0.0101 +SY1 C7 C2 SINGLE n 1.538 0.0174 1.538 0.0174 +SY1 C8 N18 SINGLE y 1.389 0.0100 1.389 0.0100 +SY1 C8 N9 DOUBLE y 1.320 0.0139 1.320 0.0139 +SY1 C8 N6 SINGLE n 1.371 0.0155 1.371 0.0155 +SY1 C10 C15 DOUBLE y 1.397 0.0100 1.397 0.0100 +SY1 C10 C11 SINGLE y 1.402 0.0100 1.402 0.0100 +SY1 C10 N9 SINGLE y 1.372 0.0103 1.372 0.0103 +SY1 C13 C14 DOUBLE y 1.372 0.0100 1.372 0.0100 +SY1 C13 C12 SINGLE y 1.401 0.0145 1.401 0.0145 +SY1 C15 C14 SINGLE y 1.398 0.0100 1.398 0.0100 +SY1 C15 C16 SINGLE y 1.450 0.0100 1.450 0.0100 +SY1 C20 C21 DOUBLE y 1.387 0.0100 1.387 0.0100 +SY1 C20 C19 SINGLE n 1.512 0.0100 1.512 0.0100 +SY1 C20 C25 SINGLE y 1.398 0.0103 1.398 0.0103 +SY1 C21 C22 SINGLE y 1.385 0.0100 1.385 0.0100 +SY1 C22 C23 DOUBLE y 1.379 0.0100 1.379 0.0100 +SY1 C24 C23 SINGLE y 1.379 0.0100 1.379 0.0100 +SY1 C24 C25 DOUBLE y 1.396 0.0100 1.396 0.0100 +SY1 C26 C25 SINGLE n 1.442 0.0100 1.442 0.0100 +SY1 C26 N27 TRIPLE n 1.143 0.0104 1.143 0.0104 +SY1 C19 N18 SINGLE n 1.476 0.0100 1.476 0.0100 +SY1 N18 C16 SINGLE y 1.402 0.0100 1.402 0.0100 +SY1 C3 C2 SINGLE n 1.518 0.0100 1.518 0.0100 +SY1 C16 O17 DOUBLE n 1.227 0.0100 1.227 0.0100 +SY1 C12 C11 DOUBLE y 1.364 0.0110 1.364 0.0110 +SY1 N1 HN11 SINGLE n 1.018 0.0520 0.886 0.0200 +SY1 N1 HN12 SINGLE n 1.018 0.0520 0.886 0.0200 +SY1 C4 H41 SINGLE n 1.092 0.0100 0.986 0.0100 +SY1 C4 H42 SINGLE n 1.092 0.0100 0.986 0.0100 +SY1 C5 H51 SINGLE n 1.092 0.0100 0.970 0.0100 +SY1 C5 H52 SINGLE n 1.092 0.0100 0.970 0.0100 +SY1 C7 H71 SINGLE n 1.092 0.0100 0.983 0.0160 +SY1 C7 H72 SINGLE n 1.092 0.0100 0.983 0.0160 +SY1 C13 H13 SINGLE n 1.085 0.0150 0.944 0.0200 +SY1 C21 H21 SINGLE n 1.085 0.0150 0.944 0.0143 +SY1 C22 H22 SINGLE n 1.085 0.0150 0.944 0.0180 +SY1 C24 H24 SINGLE n 1.085 0.0150 0.943 0.0163 +SY1 C23 H23 SINGLE n 1.085 0.0150 0.945 0.0183 +SY1 C19 H191 SINGLE n 1.092 0.0100 0.979 0.0125 +SY1 C19 H192 SINGLE n 1.092 0.0100 0.979 0.0125 +SY1 C3 H31 SINGLE n 1.092 0.0100 0.984 0.0109 +SY1 C3 H32 SINGLE n 1.092 0.0100 0.984 0.0109 +SY1 C2 H2 SINGLE n 1.092 0.0100 0.994 0.0100 +SY1 C14 H14 SINGLE n 1.085 0.0150 0.937 0.0139 +SY1 C12 H12 SINGLE n 1.085 0.0150 0.944 0.0200 +SY1 C11 H11 SINGLE n 1.085 0.0150 0.944 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -137,95 +191,96 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SY1 C2 N1 HN11 109.984 3.00 -SY1 C2 N1 HN12 109.984 3.00 -SY1 HN11 N1 HN12 108.673 3.00 -SY1 C5 C4 C3 111.236 1.50 -SY1 C5 C4 H41 109.299 1.50 -SY1 C5 C4 H42 109.299 1.50 -SY1 C3 C4 H41 109.460 1.50 -SY1 C3 C4 H42 109.460 1.50 -SY1 H41 C4 H42 108.022 1.50 -SY1 C4 C5 N6 110.137 1.50 -SY1 C4 C5 H51 109.573 1.50 -SY1 C4 C5 H52 109.573 1.50 -SY1 N6 C5 H51 109.642 1.50 -SY1 N6 C5 H52 109.642 1.50 -SY1 H51 C5 H52 108.202 1.50 -SY1 N6 C7 C2 110.160 1.50 -SY1 N6 C7 H71 109.564 1.50 -SY1 N6 C7 H72 109.564 1.50 -SY1 C2 C7 H71 109.558 1.50 -SY1 C2 C7 H72 109.558 1.50 -SY1 H71 C7 H72 108.194 1.50 -SY1 N18 C8 N9 122.304 1.50 -SY1 N18 C8 N6 119.256 2.02 -SY1 N9 C8 N6 118.439 1.50 -SY1 C15 C10 C11 118.928 1.50 -SY1 C15 C10 N9 122.075 1.50 -SY1 C11 C10 N9 118.997 1.50 -SY1 C14 C13 C12 120.241 1.50 -SY1 C14 C13 H13 119.908 1.50 -SY1 C12 C13 H13 119.852 1.50 -SY1 C10 C15 C14 120.239 1.50 -SY1 C10 C15 C16 119.502 1.50 -SY1 C14 C15 C16 120.259 1.50 -SY1 C21 C20 C19 120.603 1.53 -SY1 C21 C20 C25 118.631 1.50 -SY1 C19 C20 C25 120.766 1.50 -SY1 C20 C21 C22 120.986 1.50 -SY1 C20 C21 H21 119.331 1.50 -SY1 C22 C21 H21 119.684 1.50 -SY1 C21 C22 C23 120.228 1.50 -SY1 C21 C22 H22 119.841 1.50 -SY1 C23 C22 H22 119.931 1.50 -SY1 C23 C24 C25 120.027 1.50 -SY1 C23 C24 H24 119.921 1.50 -SY1 C25 C24 H24 120.053 1.50 -SY1 C25 C26 N27 177.968 1.50 -SY1 C20 C25 C24 119.900 1.50 -SY1 C20 C25 C26 120.164 1.54 -SY1 C24 C25 C26 119.936 1.50 -SY1 C22 C23 C24 120.228 1.50 -SY1 C22 C23 H23 119.931 1.50 -SY1 C24 C23 H23 119.841 1.50 -SY1 C20 C19 N18 113.143 1.57 -SY1 C20 C19 H191 109.065 1.50 -SY1 C20 C19 H192 109.065 1.50 -SY1 N18 C19 H191 108.883 1.50 -SY1 N18 C19 H192 108.883 1.50 -SY1 H191 C19 H192 107.859 1.50 -SY1 C8 N18 C19 122.122 1.50 -SY1 C8 N18 C16 120.774 1.50 -SY1 C19 N18 C16 117.104 1.50 -SY1 C5 N6 C7 115.402 1.54 -SY1 C5 N6 C8 122.299 3.00 -SY1 C7 N6 C8 122.299 3.00 -SY1 C4 C3 C2 110.796 1.50 -SY1 C4 C3 H31 109.588 1.50 -SY1 C4 C3 H32 109.588 1.50 -SY1 C2 C3 H31 109.341 1.50 -SY1 C2 C3 H32 109.341 1.50 -SY1 H31 C3 H32 108.076 1.50 -SY1 N1 C2 C7 111.865 2.42 -SY1 N1 C2 C3 110.671 1.99 -SY1 N1 C2 H2 108.113 1.50 -SY1 C7 C2 C3 111.124 1.57 -SY1 C7 C2 H2 108.170 1.50 -SY1 C3 C2 H2 107.655 1.50 -SY1 C15 C16 N18 116.325 1.50 -SY1 C15 C16 O17 123.942 1.50 -SY1 N18 C16 O17 119.733 1.50 -SY1 C8 N9 C10 119.020 1.50 -SY1 C13 C14 C15 119.807 1.50 -SY1 C13 C14 H14 119.910 1.50 -SY1 C15 C14 H14 120.283 1.50 -SY1 C13 C12 C11 120.636 1.50 -SY1 C13 C12 H12 119.756 1.50 -SY1 C11 C12 H12 119.608 1.50 -SY1 C10 C11 C12 120.150 1.50 -SY1 C10 C11 H11 119.641 1.50 -SY1 C12 C11 H11 120.209 1.50 +SY1 C2 N1 HN11 109.379 3.00 +SY1 C2 N1 HN12 109.379 3.00 +SY1 HN11 N1 HN12 108.175 3.00 +SY1 C5 C4 C3 111.415 1.50 +SY1 C5 C4 H41 109.325 1.50 +SY1 C5 C4 H42 109.325 1.50 +SY1 C3 C4 H41 109.322 1.50 +SY1 C3 C4 H42 109.322 1.50 +SY1 H41 C4 H42 107.996 1.76 +SY1 C4 C5 N6 110.166 1.50 +SY1 C4 C5 H51 109.551 1.50 +SY1 C4 C5 H52 109.551 1.50 +SY1 N6 C5 H51 109.624 1.50 +SY1 N6 C5 H52 109.624 1.50 +SY1 H51 C5 H52 108.210 1.50 +SY1 N6 C7 C2 110.732 1.50 +SY1 N6 C7 H71 109.612 1.50 +SY1 N6 C7 H72 109.612 1.50 +SY1 C2 C7 H71 109.449 1.50 +SY1 C2 C7 H72 109.449 1.50 +SY1 H71 C7 H72 108.063 1.50 +SY1 N18 C8 N9 122.249 1.50 +SY1 N18 C8 N6 118.456 2.68 +SY1 N9 C8 N6 119.296 3.00 +SY1 C15 C10 C11 118.879 1.50 +SY1 C15 C10 N9 122.070 1.50 +SY1 C11 C10 N9 119.050 1.50 +SY1 C14 C13 C12 120.247 1.50 +SY1 C14 C13 H13 119.892 1.50 +SY1 C12 C13 H13 119.861 1.50 +SY1 C10 C15 C14 120.262 1.50 +SY1 C10 C15 C16 119.509 1.50 +SY1 C14 C15 C16 120.229 1.50 +SY1 C21 C20 C19 122.269 2.95 +SY1 C21 C20 C25 118.164 1.50 +SY1 C19 C20 C25 119.567 1.50 +SY1 C20 C21 C22 120.883 1.50 +SY1 C20 C21 H21 119.489 1.50 +SY1 C22 C21 H21 119.628 1.50 +SY1 C21 C22 C23 120.162 1.50 +SY1 C21 C22 H22 119.864 1.50 +SY1 C23 C22 H22 119.974 1.50 +SY1 C23 C24 C25 119.731 1.50 +SY1 C23 C24 H24 120.052 1.50 +SY1 C25 C24 H24 120.217 1.50 +SY1 C25 C26 N27 180.000 3.00 +SY1 C20 C25 C24 120.897 1.50 +SY1 C20 C25 C26 119.529 1.50 +SY1 C24 C25 C26 119.574 1.68 +SY1 C22 C23 C24 120.162 1.50 +SY1 C22 C23 H23 119.974 1.50 +SY1 C24 C23 H23 119.864 1.50 +SY1 C20 C19 N18 113.165 2.29 +SY1 C20 C19 H191 108.945 1.50 +SY1 C20 C19 H192 108.945 1.50 +SY1 N18 C19 H191 108.801 1.50 +SY1 N18 C19 H192 108.801 1.50 +SY1 H191 C19 H192 107.956 1.50 +SY1 C8 N18 C19 122.047 1.50 +SY1 C8 N18 C16 120.716 1.50 +SY1 C19 N18 C16 117.237 1.50 +SY1 C5 N6 C7 116.667 3.00 +SY1 C5 N6 C8 121.666 3.00 +SY1 C7 N6 C8 121.666 3.00 +SY1 C4 C3 C2 110.633 1.80 +SY1 C4 C3 H31 109.683 1.50 +SY1 C4 C3 H32 109.683 1.50 +SY1 C2 C3 H31 109.460 1.50 +SY1 C2 C3 H32 109.460 1.50 +SY1 H31 C3 H32 108.064 1.50 +SY1 N1 C2 C7 112.180 1.54 +SY1 N1 C2 C3 110.542 1.50 +SY1 N1 C2 H2 108.172 1.50 +SY1 C7 C2 C3 109.477 1.50 +SY1 C7 C2 H2 108.174 1.50 +SY1 C3 C2 H2 108.171 1.50 +SY1 C15 C16 N18 116.389 1.50 +SY1 C15 C16 O17 123.802 1.50 +SY1 N18 C16 O17 119.809 1.50 +SY1 C8 N9 C10 119.067 1.50 +SY1 C13 C14 C15 119.831 1.50 +SY1 C13 C14 H14 119.905 1.50 +SY1 C15 C14 H14 120.264 1.50 +SY1 C13 C12 C11 120.642 1.50 +SY1 C13 C12 H12 119.760 1.50 +SY1 C11 C12 H12 119.598 1.50 +SY1 C10 C11 C12 120.139 1.50 +SY1 C10 C11 H11 119.679 1.50 +SY1 C12 C11 H11 120.183 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -236,34 +291,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -SY1 sp3_sp3_28 C7 C2 N1 HN11 180.000 10.0 3 -SY1 const_43 C21 C22 C23 C24 0.000 10.0 2 -SY1 const_52 C23 C24 C25 C26 180.000 10.0 2 -SY1 const_47 C22 C23 C24 C25 0.000 10.0 2 -SY1 other_tor_1 N27 C26 C25 C20 90.000 10.0 1 -SY1 sp2_sp3_20 C8 N18 C19 C20 -90.000 10.0 6 -SY1 const_28 O17 C16 N18 C19 0.000 10.0 2 -SY1 sp3_sp3_22 N1 C2 C3 C4 -60.000 10.0 3 -SY1 sp3_sp3_34 C2 C3 C4 C5 180.000 10.0 3 -SY1 sp3_sp3_1 C3 C4 C5 N6 60.000 10.0 3 -SY1 const_17 C10 C11 C12 C13 0.000 10.0 2 -SY1 sp2_sp3_1 C7 N6 C5 C4 0.000 10.0 6 -SY1 sp2_sp3_7 C5 N6 C7 C2 0.000 10.0 6 -SY1 sp3_sp3_13 N1 C2 C7 N6 180.000 10.0 3 -SY1 const_22 N9 C8 N18 C19 180.000 10.0 2 -SY1 sp2_sp2_1 N18 C8 N6 C5 180.000 5.0 2 -SY1 const_55 N18 C8 N9 C10 0.000 10.0 2 -SY1 const_33 C15 C10 N9 C8 0.000 10.0 2 -SY1 const_57 C15 C10 C11 C12 0.000 10.0 2 -SY1 const_sp2_sp2_1 C11 C10 C15 C14 0.000 5.0 2 -SY1 const_sp2_sp2_9 C12 C13 C14 C15 0.000 5.0 2 -SY1 const_13 C11 C12 C13 C14 0.000 10.0 2 -SY1 const_30 C10 C15 C16 O17 180.000 10.0 2 -SY1 const_sp2_sp2_5 C13 C14 C15 C10 0.000 5.0 2 -SY1 const_64 C19 C20 C25 C26 0.000 10.0 2 -SY1 sp2_sp3_14 C21 C20 C19 N18 -90.000 10.0 6 -SY1 const_37 C19 C20 C21 C22 180.000 10.0 2 -SY1 const_39 C20 C21 C22 C23 0.000 10.0 2 +SY1 sp3_sp3_1 C7 C2 N1 HN11 60.000 10.0 3 +SY1 const_0 C21 C22 C23 C24 0.000 0.0 1 +SY1 const_1 C23 C24 C25 C26 180.000 0.0 1 +SY1 const_2 C22 C23 C24 C25 0.000 0.0 1 +SY1 sp2_sp3_1 C8 N18 C19 C20 -90.000 20.0 6 +SY1 const_3 O17 C16 N18 C19 0.000 0.0 1 +SY1 sp3_sp3_2 N1 C2 C3 C4 -60.000 10.0 3 +SY1 sp3_sp3_3 C2 C3 C4 C5 180.000 10.0 3 +SY1 sp3_sp3_4 C3 C4 C5 N6 60.000 10.0 3 +SY1 const_4 C10 C11 C12 C13 0.000 0.0 1 +SY1 sp2_sp3_2 C7 N6 C5 C4 0.000 20.0 6 +SY1 sp2_sp3_3 C5 N6 C7 C2 0.000 20.0 6 +SY1 sp3_sp3_5 N1 C2 C7 N6 60.000 10.0 3 +SY1 const_5 N9 C8 N18 C19 180.000 0.0 1 +SY1 sp2_sp2_1 N18 C8 N6 C5 180.000 5.0 2 +SY1 const_6 N18 C8 N9 C10 0.000 0.0 1 +SY1 const_7 C15 C10 N9 C8 0.000 0.0 1 +SY1 const_8 C15 C10 C11 C12 0.000 0.0 1 +SY1 const_9 C11 C10 C15 C14 0.000 0.0 1 +SY1 const_10 C12 C13 C14 C15 0.000 0.0 1 +SY1 const_11 C11 C12 C13 C14 0.000 0.0 1 +SY1 const_12 C10 C15 C16 O17 180.000 0.0 1 +SY1 const_13 C13 C14 C15 C10 0.000 0.0 1 +SY1 const_14 C19 C20 C25 C26 0.000 0.0 1 +SY1 sp2_sp3_4 C21 C20 C19 N18 -90.000 20.0 6 +SY1 const_15 C19 C20 C21 C22 180.000 0.0 1 +SY1 const_16 C20 C21 C22 C23 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -272,64 +327,103 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -SY1 chir_1 C2 N1 C7 C3 negative +SY1 chir_1 C2 N1 C7 C3 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -SY1 plan-1 C10 0.020 -SY1 plan-1 C11 0.020 -SY1 plan-1 C12 0.020 -SY1 plan-1 C13 0.020 -SY1 plan-1 C14 0.020 -SY1 plan-1 C15 0.020 -SY1 plan-1 C16 0.020 -SY1 plan-1 C19 0.020 -SY1 plan-1 C8 0.020 -SY1 plan-1 H11 0.020 -SY1 plan-1 H12 0.020 -SY1 plan-1 H13 0.020 -SY1 plan-1 H14 0.020 -SY1 plan-1 N18 0.020 -SY1 plan-1 N6 0.020 -SY1 plan-1 N9 0.020 -SY1 plan-1 O17 0.020 -SY1 plan-2 C19 0.020 -SY1 plan-2 C20 0.020 -SY1 plan-2 C21 0.020 -SY1 plan-2 C22 0.020 -SY1 plan-2 C23 0.020 -SY1 plan-2 C24 0.020 -SY1 plan-2 C25 0.020 -SY1 plan-2 C26 0.020 -SY1 plan-2 H21 0.020 -SY1 plan-2 H22 0.020 -SY1 plan-2 H23 0.020 -SY1 plan-2 H24 0.020 -SY1 plan-3 C5 0.020 -SY1 plan-3 C7 0.020 -SY1 plan-3 C8 0.020 -SY1 plan-3 N6 0.020 +SY1 plan-1 C19 0.020 +SY1 plan-1 C20 0.020 +SY1 plan-1 C21 0.020 +SY1 plan-1 C22 0.020 +SY1 plan-1 C23 0.020 +SY1 plan-1 C24 0.020 +SY1 plan-1 C25 0.020 +SY1 plan-1 C26 0.020 +SY1 plan-1 H21 0.020 +SY1 plan-1 H22 0.020 +SY1 plan-1 H23 0.020 +SY1 plan-1 H24 0.020 +SY1 plan-2 C10 0.020 +SY1 plan-2 C11 0.020 +SY1 plan-2 C14 0.020 +SY1 plan-2 C15 0.020 +SY1 plan-2 C16 0.020 +SY1 plan-2 C19 0.020 +SY1 plan-2 C8 0.020 +SY1 plan-2 N18 0.020 +SY1 plan-2 N6 0.020 +SY1 plan-2 N9 0.020 +SY1 plan-2 O17 0.020 +SY1 plan-3 C10 0.020 +SY1 plan-3 C11 0.020 +SY1 plan-3 C12 0.020 +SY1 plan-3 C13 0.020 +SY1 plan-3 C14 0.020 +SY1 plan-3 C15 0.020 +SY1 plan-3 C16 0.020 +SY1 plan-3 H11 0.020 +SY1 plan-3 H12 0.020 +SY1 plan-3 H13 0.020 +SY1 plan-3 H14 0.020 +SY1 plan-3 N9 0.020 +SY1 plan-4 C5 0.020 +SY1 plan-4 C7 0.020 +SY1 plan-4 C8 0.020 +SY1 plan-4 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SY1 ring-1 C20 YES +SY1 ring-1 C21 YES +SY1 ring-1 C22 YES +SY1 ring-1 C24 YES +SY1 ring-1 C25 YES +SY1 ring-1 C23 YES +SY1 ring-2 C8 YES +SY1 ring-2 C10 YES +SY1 ring-2 C15 YES +SY1 ring-2 N18 YES +SY1 ring-2 C16 YES +SY1 ring-2 N9 YES +SY1 ring-3 C4 NO +SY1 ring-3 C5 NO +SY1 ring-3 C7 NO +SY1 ring-3 N6 NO +SY1 ring-3 C3 NO +SY1 ring-3 C2 NO +SY1 ring-4 C10 YES +SY1 ring-4 C13 YES +SY1 ring-4 C15 YES +SY1 ring-4 C14 YES +SY1 ring-4 C12 YES +SY1 ring-4 C11 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -SY1 SMILES ACDLabs 10.04 N#Cc1ccccc1CN2C(=O)c4c(N=C2N3CCCC(N)C3)cccc4 -SY1 SMILES_CANONICAL CACTVS 3.341 N[C@@H]1CCCN(C1)C2=Nc3ccccc3C(=O)N2Cc4ccccc4C#N -SY1 SMILES CACTVS 3.341 N[CH]1CCCN(C1)C2=Nc3ccccc3C(=O)N2Cc4ccccc4C#N -SY1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)CN2C(=O)c3ccccc3N=C2N4CCC[C@H](C4)N)C#N -SY1 SMILES "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)CN2C(=O)c3ccccc3N=C2N4CCCC(C4)N)C#N -SY1 InChI InChI 1.03 InChI=1S/C21H21N5O/c22-12-15-6-1-2-7-16(15)13-26-20(27)18-9-3-4-10-19(18)24-21(26)25-11-5-8-17(23)14-25/h1-4,6-7,9-10,17H,5,8,11,13-14,23H2/t17-/m1/s1 -SY1 InChIKey InChI 1.03 OYNURZXTLNNKAP-QGZVFWFLSA-N +SY1 SMILES ACDLabs 10.04 "N#Cc1ccccc1CN2C(=O)c4c(N=C2N3CCCC(N)C3)cccc4" +SY1 SMILES_CANONICAL CACTVS 3.341 "N[C@@H]1CCCN(C1)C2=Nc3ccccc3C(=O)N2Cc4ccccc4C#N" +SY1 SMILES CACTVS 3.341 "N[CH]1CCCN(C1)C2=Nc3ccccc3C(=O)N2Cc4ccccc4C#N" +SY1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)CN2C(=O)c3ccccc3N=C2N4CCC[C@H](C4)N)C#N" +SY1 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)CN2C(=O)c3ccccc3N=C2N4CCCC(C4)N)C#N" +SY1 InChI InChI 1.03 "InChI=1S/C21H21N5O/c22-12-15-6-1-2-7-16(15)13-26-20(27)18-9-3-4-10-19(18)24-21(26)25-11-5-8-17(23)14-25/h1-4,6-7,9-10,17H,5,8,11,13-14,23H2/t17-/m1/s1" +SY1 InChIKey InChI 1.03 OYNURZXTLNNKAP-QGZVFWFLSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -SY1 acedrg 243 "dictionary generator" -SY1 acedrg_database 11 "data source" -SY1 rdkit 2017.03.2 "Chemoinformatics tool" -SY1 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SY1 acedrg 326 "dictionary generator" +SY1 acedrg_database 12 "data source" +SY1 rdkit 2023.03.3 "Chemoinformatics tool" +SY1 servalcat 0.4.120 'optimization tool' diff --git a/t/T22.cif b/t/T22.cif index cf1b79dcb..599dd96b9 100644 --- a/t/T22.cif +++ b/t/T22.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,123 +7,176 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -T22 T22 2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile NON-POLYMER 46 25 . -# +T22 T22 "2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile" NON-POLYMER 46 25 . + data_comp_T22 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -T22 O26 O O 0 41.254 33.896 11.689 -T22 C25 C CR6 0 42.071 33.477 12.497 -T22 N2 N NR6 0 42.637 32.224 12.350 -T22 C1 C CH3 0 42.202 31.435 11.183 -T22 N15 N NR6 0 42.457 34.238 13.599 -T22 C16 C CH2 0 41.857 35.589 13.748 -T22 C17 C CR6 0 40.351 35.610 13.936 -T22 C22 C CR6 0 39.729 35.052 15.082 -T22 C23 C CSP 0 40.507 34.429 16.121 -T22 N24 N NSP 0 41.141 33.906 16.923 -T22 C21 C CR16 0 38.340 35.098 15.214 -T22 C20 C CR16 0 37.565 35.687 14.239 -T22 C19 C CR16 0 38.158 36.239 13.119 -T22 C18 C CR16 0 39.540 36.203 12.973 -T22 C6 C CR6 0 43.410 33.743 14.520 -T22 C5 C CR16 0 43.954 32.521 14.347 -T22 C3 C CR6 0 43.583 31.690 13.240 -T22 O4 O O 0 44.045 30.569 13.046 -T22 N7 N NT 0 43.793 34.572 15.618 -T22 C14 C CH2 0 43.787 33.956 16.957 -T22 C11 C CH1 0 43.865 35.034 18.063 -T22 N13 N NT2 0 42.623 35.812 18.175 -T22 C10 C CH2 0 45.059 35.964 17.848 -T22 C9 C CH2 0 45.081 36.514 16.423 -T22 C8 C CH2 0 44.998 35.399 15.401 -T22 H1 H H 0 42.645 30.575 11.162 -T22 H1A H H 0 42.415 31.918 10.368 -T22 H1B H H 0 41.242 31.292 11.229 -T22 H16 H H 0 42.080 36.109 12.951 -T22 H16A H H 0 42.265 36.047 14.507 -T22 H21 H H 0 37.929 34.724 15.974 -T22 H20 H H 0 36.626 35.714 14.337 -T22 H19 H H 0 37.625 36.642 12.452 -T22 H18 H H 0 39.935 36.579 12.204 -T22 H5 H H 0 44.590 32.198 14.971 -T22 H14 H H 0 42.965 33.423 17.074 -T22 H14A H H 0 44.559 33.348 17.041 -T22 H11 H H 0 44.007 34.571 18.924 -T22 HN13 H H 0 42.403 36.173 17.394 -T22 HN1A H H 0 41.959 35.290 18.451 -T22 H10 H H 0 45.894 35.468 18.023 -T22 H10A H H 0 45.009 36.713 18.489 -T22 H9 H H 0 45.914 37.024 16.281 -T22 H9A H H 0 44.320 37.129 16.296 -T22 H8 H H 0 44.972 35.788 14.494 -T22 H8A H H 0 45.801 34.830 15.468 +T22 O26 O26 O O 0 1.851 2.829 2.074 +T22 C25 C25 C CR6 0 1.099 2.663 1.129 +T22 N2 N2 N NH0 0 0.794 3.704 0.278 +T22 C1 C1 C CH3 0 1.409 5.006 0.573 +T22 N15 N15 N NH0 0 0.491 1.429 0.885 +T22 C16 C16 C CH2 0 0.908 0.346 1.804 +T22 C17 C17 C CR6 0 1.821 -0.683 1.162 +T22 C22 C22 C CR6 0 1.655 -2.055 1.407 +T22 C23 C23 C CSP 0 0.598 -2.531 2.266 +T22 N24 N24 N NSP 0 -0.241 -2.908 2.945 +T22 C21 C21 C CR16 0 2.504 -2.994 0.819 +T22 C20 C20 C CR16 0 3.526 -2.574 -0.005 +T22 C19 C19 C CR16 0 3.707 -1.231 -0.249 +T22 C18 C18 C CR16 0 2.867 -0.296 0.334 +T22 C6 C6 C CR6 0 -0.311 1.221 -0.253 +T22 C5 C5 C CR16 0 -0.618 2.282 -1.026 +T22 C3 C3 C CR6 0 -0.064 3.583 -0.822 +T22 O4 O4 O O 0 -0.295 4.555 -1.533 +T22 N7 N7 N NH0 0 -0.920 -0.031 -0.445 +T22 C14 C14 C CH2 0 -1.991 -0.511 0.445 +T22 C11 C11 C CH1 0 -3.199 -1.112 -0.331 +T22 N13 N13 N N32 0 -4.250 -1.577 0.576 +T22 C10 C10 C CH2 0 -2.752 -2.238 -1.261 +T22 C9 C9 C CH2 0 -1.292 -2.165 -1.716 +T22 C8 C8 C CH2 0 -0.724 -0.752 -1.726 +T22 H1 H1 H H 0 1.334 5.605 -0.185 +T22 H1A H1A H H 0 2.357 4.895 0.754 +T22 H1B H1B H H 0 0.974 5.406 1.344 +T22 H16 H16 H H 0 0.110 -0.092 2.149 +T22 H16A H16A H H 0 1.374 0.721 2.577 +T22 H21 H21 H H 0 2.381 -3.914 0.986 +T22 H20 H20 H H 0 4.102 -3.209 -0.403 +T22 H19 H19 H H 0 4.407 -0.945 -0.814 +T22 H18 H18 H H 0 3.003 0.621 0.156 +T22 H5 H5 H H 0 -1.201 2.156 -1.758 +T22 H14 H14 H H 0 -2.312 0.239 0.996 +T22 H14A H14A H H 0 -1.632 -1.192 1.057 +T22 H11 H11 H H 0 -3.589 -0.390 -0.893 +T22 HN13 HN13 H H 0 -4.950 -1.883 0.122 +T22 HN1A HN1A H H 0 -4.542 -0.909 1.084 +T22 H10 H10 H H 0 -3.330 -2.232 -2.058 +T22 H10A H10A H H 0 -2.895 -3.099 -0.806 +T22 H9 H9 H H 0 -1.225 -2.539 -2.626 +T22 H9A H9A H H 0 -0.740 -2.732 -1.126 +T22 H8 H8 H H 0 0.240 -0.797 -1.920 +T22 H8A H8A H H 0 -1.149 -0.242 -2.453 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +T22 O26 O(C[6a]N[6a]2) +T22 C25 C[6a](N[6a]C[6a]C)2(O){1|C<3>,1|N<3>,1|O<1>} +T22 N2 N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(CH3){1|C<3>,1|C<4>,1|H<1>} +T22 C1 C(N[6a]C[6a]2)(H)3 +T22 N15 N[6a](C[6a]C[6a]N[6])(C[6a]N[6a]O)(CC[6a]HH){1|C<3>,1|H<1>,3|C<4>} +T22 C16 C(C[6a]C[6a]2)(N[6a]C[6a]2)(H)2 +T22 C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN[6a]HH){1|C<3>,2|H<1>} +T22 C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +T22 C23 C(C[6a]C[6a]2)(N) +T22 N24 N(CC[6a]) +T22 C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +T22 C20 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +T22 C19 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +T22 C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +T22 C6 C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(N[6]C[6]2){1|N<3>,2|C<4>,2|O<1>,4|H<1>} +T22 C5 C[6a](C[6a]N[6a]N[6])(C[6a]N[6a]O)(H){1|C<3>,4|C<4>} +T22 C3 C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O){1|O<1>,2|N<3>} +T22 O4 O(C[6a]C[6a]N[6a]) +T22 N7 N[6](C[6a]C[6a]N[6a])(C[6]C[6]HH)2{1|N<3>,2|C<3>,2|C<4>,4|H<1>} +T22 C14 C[6](N[6]C[6a]C[6])(C[6]C[6]HN)(H)2{1|C<3>,1|C<4>,1|N<3>,4|H<1>} +T22 C11 C[6](C[6]C[6]HH)(C[6]N[6]HH)(NHH)(H){1|C<3>,1|C<4>,2|H<1>} +T22 N13 N(C[6]C[6]2H)(H)2 +T22 C10 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|N<3>,4|H<1>} +T22 C9 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>} +T22 C8 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,4|H<1>} +T22 H1 H(CN[6a]HH) +T22 H1A H(CN[6a]HH) +T22 H1B H(CN[6a]HH) +T22 H16 H(CC[6a]N[6a]H) +T22 H16A H(CC[6a]N[6a]H) +T22 H21 H(C[6a]C[6a]2) +T22 H20 H(C[6a]C[6a]2) +T22 H19 H(C[6a]C[6a]2) +T22 H18 H(C[6a]C[6a]2) +T22 H5 H(C[6a]C[6a]2) +T22 H14 H(C[6]C[6]N[6]H) +T22 H14A H(C[6]C[6]N[6]H) +T22 H11 H(C[6]C[6]2N) +T22 HN13 H(NC[6]H) +T22 HN1A H(NC[6]H) +T22 H10 H(C[6]C[6]2H) +T22 H10A H(C[6]C[6]2H) +T22 H9 H(C[6]C[6]2H) +T22 H9A H(C[6]C[6]2H) +T22 H8 H(C[6]C[6]N[6]H) +T22 H8A H(C[6]C[6]N[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -T22 O26 C25 DOUBLE n 1.220 0.0100 1.220 0.0100 -T22 C25 N2 SINGLE y 1.375 0.0100 1.375 0.0100 -T22 C25 N15 SINGLE y 1.382 0.0100 1.382 0.0100 -T22 N2 C1 SINGLE n 1.466 0.0100 1.466 0.0100 -T22 N2 C3 SINGLE y 1.397 0.0100 1.397 0.0100 -T22 N15 C16 SINGLE n 1.475 0.0100 1.475 0.0100 -T22 N15 C6 SINGLE y 1.390 0.0144 1.390 0.0144 -T22 C16 C17 SINGLE n 1.512 0.0100 1.512 0.0100 -T22 C17 C18 SINGLE y 1.386 0.0100 1.386 0.0100 -T22 C17 C22 DOUBLE y 1.402 0.0148 1.402 0.0148 -T22 C22 C21 SINGLE y 1.392 0.0100 1.392 0.0100 -T22 C22 C23 SINGLE n 1.440 0.0102 1.440 0.0102 -T22 C23 N24 TRIPLE n 1.149 0.0200 1.149 0.0200 -T22 C21 C20 DOUBLE y 1.375 0.0100 1.375 0.0100 -T22 C20 C19 SINGLE y 1.381 0.0100 1.381 0.0100 -T22 C19 C18 DOUBLE y 1.387 0.0100 1.387 0.0100 -T22 C6 C5 DOUBLE y 1.345 0.0100 1.345 0.0100 -T22 C6 N7 SINGLE n 1.407 0.0197 1.407 0.0197 -T22 C5 C3 SINGLE y 1.432 0.0100 1.432 0.0100 -T22 C3 O4 DOUBLE n 1.227 0.0100 1.227 0.0100 -T22 N7 C8 SINGLE n 1.474 0.0115 1.474 0.0115 -T22 N7 C14 SINGLE n 1.469 0.0100 1.469 0.0100 -T22 C14 C11 SINGLE n 1.538 0.0178 1.538 0.0178 -T22 C11 C10 SINGLE n 1.527 0.0100 1.527 0.0100 -T22 C11 N13 SINGLE n 1.470 0.0107 1.470 0.0107 -T22 C10 C9 SINGLE n 1.526 0.0100 1.526 0.0100 -T22 C9 C8 SINGLE n 1.512 0.0144 1.512 0.0144 -T22 C1 H1 SINGLE n 1.089 0.0100 0.971 0.0200 -T22 C1 H1A SINGLE n 1.089 0.0100 0.971 0.0200 -T22 C1 H1B SINGLE n 1.089 0.0100 0.971 0.0200 -T22 C16 H16 SINGLE n 1.089 0.0100 0.977 0.0114 -T22 C16 H16A SINGLE n 1.089 0.0100 0.977 0.0114 -T22 C21 H21 SINGLE n 1.082 0.0130 0.941 0.0168 -T22 C20 H20 SINGLE n 1.082 0.0130 0.944 0.0150 -T22 C19 H19 SINGLE n 1.082 0.0130 0.944 0.0175 -T22 C18 H18 SINGLE n 1.082 0.0130 0.943 0.0173 -T22 C5 H5 SINGLE n 1.082 0.0130 0.948 0.0100 -T22 C14 H14 SINGLE n 1.089 0.0100 0.987 0.0100 -T22 C14 H14A SINGLE n 1.089 0.0100 0.987 0.0100 -T22 C11 H11 SINGLE n 1.089 0.0100 0.988 0.0199 -T22 N13 HN13 SINGLE n 1.036 0.0160 0.889 0.0200 -T22 N13 HN1A SINGLE n 1.036 0.0160 0.889 0.0200 -T22 C10 H10 SINGLE n 1.089 0.0100 0.987 0.0100 -T22 C10 H10A SINGLE n 1.089 0.0100 0.987 0.0100 -T22 C9 H9 SINGLE n 1.089 0.0100 0.987 0.0100 -T22 C9 H9A SINGLE n 1.089 0.0100 0.987 0.0100 -T22 C8 H8 SINGLE n 1.089 0.0100 0.987 0.0100 -T22 C8 H8A SINGLE n 1.089 0.0100 0.987 0.0100 +T22 O26 C25 DOUBLE n 1.218 0.0100 1.218 0.0100 +T22 C25 N2 SINGLE y 1.377 0.0100 1.377 0.0100 +T22 C25 N15 SINGLE y 1.389 0.0100 1.389 0.0100 +T22 N2 C1 SINGLE n 1.465 0.0100 1.465 0.0100 +T22 N2 C3 SINGLE y 1.399 0.0100 1.399 0.0100 +T22 N15 C16 SINGLE n 1.468 0.0100 1.468 0.0100 +T22 N15 C6 SINGLE y 1.393 0.0100 1.393 0.0100 +T22 C16 C17 SINGLE n 1.512 0.0100 1.512 0.0100 +T22 C17 C18 SINGLE y 1.387 0.0100 1.387 0.0100 +T22 C17 C22 DOUBLE y 1.398 0.0103 1.398 0.0103 +T22 C22 C21 SINGLE y 1.396 0.0100 1.396 0.0100 +T22 C22 C23 SINGLE n 1.442 0.0100 1.442 0.0100 +T22 C23 N24 TRIPLE n 1.143 0.0104 1.143 0.0104 +T22 C21 C20 DOUBLE y 1.379 0.0100 1.379 0.0100 +T22 C20 C19 SINGLE y 1.379 0.0100 1.379 0.0100 +T22 C19 C18 DOUBLE y 1.385 0.0100 1.385 0.0100 +T22 C6 C5 DOUBLE y 1.344 0.0100 1.344 0.0100 +T22 C6 N7 SINGLE n 1.393 0.0100 1.393 0.0100 +T22 C5 C3 SINGLE y 1.432 0.0100 1.432 0.0100 +T22 C3 O4 DOUBLE n 1.226 0.0100 1.226 0.0100 +T22 N7 C8 SINGLE n 1.471 0.0100 1.471 0.0100 +T22 N7 C14 SINGLE n 1.460 0.0101 1.460 0.0101 +T22 C14 C11 SINGLE n 1.538 0.0174 1.538 0.0174 +T22 C11 C10 SINGLE n 1.518 0.0100 1.518 0.0100 +T22 C11 N13 SINGLE n 1.459 0.0113 1.459 0.0113 +T22 C10 C9 SINGLE n 1.517 0.0136 1.517 0.0136 +T22 C9 C8 SINGLE n 1.518 0.0100 1.518 0.0100 +T22 C1 H1 SINGLE n 1.092 0.0100 0.971 0.0200 +T22 C1 H1A SINGLE n 1.092 0.0100 0.971 0.0200 +T22 C1 H1B SINGLE n 1.092 0.0100 0.971 0.0200 +T22 C16 H16 SINGLE n 1.092 0.0100 0.979 0.0125 +T22 C16 H16A SINGLE n 1.092 0.0100 0.979 0.0125 +T22 C21 H21 SINGLE n 1.085 0.0150 0.943 0.0163 +T22 C20 H20 SINGLE n 1.085 0.0150 0.945 0.0183 +T22 C19 H19 SINGLE n 1.085 0.0150 0.944 0.0180 +T22 C18 H18 SINGLE n 1.085 0.0150 0.944 0.0143 +T22 C5 H5 SINGLE n 1.085 0.0150 0.944 0.0100 +T22 C14 H14 SINGLE n 1.092 0.0100 0.983 0.0160 +T22 C14 H14A SINGLE n 1.092 0.0100 0.983 0.0160 +T22 C11 H11 SINGLE n 1.092 0.0100 0.994 0.0100 +T22 N13 HN13 SINGLE n 1.018 0.0520 0.886 0.0200 +T22 N13 HN1A SINGLE n 1.018 0.0520 0.886 0.0200 +T22 C10 H10 SINGLE n 1.092 0.0100 0.984 0.0109 +T22 C10 H10A SINGLE n 1.092 0.0100 0.984 0.0109 +T22 C9 H9 SINGLE n 1.092 0.0100 0.986 0.0100 +T22 C9 H9A SINGLE n 1.092 0.0100 0.986 0.0100 +T22 C8 H8 SINGLE n 1.092 0.0100 0.984 0.0100 +T22 C8 H8A SINGLE n 1.092 0.0100 0.984 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -132,91 +184,92 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -T22 O26 C25 N2 121.735 1.50 -T22 O26 C25 N15 121.255 1.50 -T22 N2 C25 N15 117.011 1.50 -T22 C25 N2 C1 117.128 1.50 -T22 C25 N2 C3 124.311 1.50 -T22 C1 N2 C3 118.561 1.50 -T22 N2 C1 H1 109.576 1.50 -T22 N2 C1 H1A 109.576 1.50 -T22 N2 C1 H1B 109.576 1.50 -T22 H1 C1 H1A 109.436 1.85 -T22 H1 C1 H1B 109.436 1.85 -T22 H1A C1 H1B 109.436 1.85 -T22 C25 N15 C16 117.724 1.50 -T22 C25 N15 C6 121.208 1.50 -T22 C16 N15 C6 121.068 1.50 -T22 N15 C16 C17 113.143 1.57 -T22 N15 C16 H16 108.883 1.50 -T22 N15 C16 H16A 108.883 1.50 -T22 C17 C16 H16 109.065 1.50 -T22 C17 C16 H16A 109.065 1.50 -T22 H16 C16 H16A 107.859 1.50 -T22 C16 C17 C18 120.603 1.53 -T22 C16 C17 C22 120.766 1.50 -T22 C18 C17 C22 118.631 1.50 -T22 C17 C22 C21 119.900 1.50 -T22 C17 C22 C23 120.164 1.54 -T22 C21 C22 C23 119.936 1.50 -T22 C22 C23 N24 177.968 1.50 -T22 C22 C21 C20 120.027 1.50 -T22 C22 C21 H21 120.053 1.50 -T22 C20 C21 H21 119.921 1.50 -T22 C21 C20 C19 120.228 1.50 -T22 C21 C20 H20 119.841 1.50 -T22 C19 C20 H20 119.931 1.50 -T22 C20 C19 C18 120.228 1.50 -T22 C20 C19 H19 119.931 1.50 -T22 C18 C19 H19 119.841 1.50 -T22 C17 C18 C19 120.986 1.50 -T22 C17 C18 H18 119.331 1.50 -T22 C19 C18 H18 119.684 1.50 -T22 N15 C6 C5 120.343 1.50 -T22 N15 C6 N7 117.301 1.50 -T22 C5 C6 N7 122.356 1.68 -T22 C6 C5 C3 120.582 1.83 -T22 C6 C5 H5 119.771 1.50 -T22 C3 C5 H5 119.647 1.50 -T22 N2 C3 C5 116.546 1.50 -T22 N2 C3 O4 118.533 1.50 -T22 C5 C3 O4 124.921 1.50 -T22 C6 N7 C8 115.618 1.50 -T22 C6 N7 C14 115.618 1.50 -T22 C8 N7 C14 111.358 1.58 -T22 N7 C14 C11 110.258 1.51 -T22 N7 C14 H14 109.571 1.50 -T22 N7 C14 H14A 109.571 1.50 -T22 C11 C14 H14 109.558 1.50 -T22 C11 C14 H14A 109.558 1.50 -T22 H14 C14 H14A 108.194 1.50 -T22 C14 C11 C10 111.124 1.57 -T22 C14 C11 N13 111.865 2.42 -T22 C14 C11 H11 108.170 1.50 -T22 C10 C11 N13 110.671 1.99 -T22 C10 C11 H11 107.655 1.50 -T22 N13 C11 H11 108.113 1.50 -T22 C11 N13 HN13 109.984 3.00 -T22 C11 N13 HN1A 109.984 3.00 -T22 HN13 N13 HN1A 108.673 3.00 -T22 C11 C10 C9 110.796 1.50 -T22 C11 C10 H10 109.341 1.50 -T22 C11 C10 H10A 109.341 1.50 -T22 C9 C10 H10 109.588 1.50 -T22 C9 C10 H10A 109.588 1.50 -T22 H10 C10 H10A 108.076 1.50 -T22 C10 C9 C8 111.236 1.50 -T22 C10 C9 H9 109.460 1.50 -T22 C10 C9 H9A 109.460 1.50 -T22 C8 C9 H9 109.299 1.50 -T22 C8 C9 H9A 109.299 1.50 -T22 H9 C9 H9A 108.022 1.50 -T22 N7 C8 C9 110.790 1.50 -T22 N7 C8 H8 109.466 1.50 -T22 N7 C8 H8A 109.466 1.50 -T22 C9 C8 H8 109.573 1.50 -T22 C9 C8 H8A 109.573 1.50 -T22 H8 C8 H8A 108.202 1.50 +T22 O26 C25 N2 122.041 1.50 +T22 O26 C25 N15 121.426 1.50 +T22 N2 C25 N15 116.533 1.50 +T22 C25 N2 C1 117.185 1.50 +T22 C25 N2 C3 124.385 1.50 +T22 C1 N2 C3 118.430 1.50 +T22 N2 C1 H1 109.593 1.50 +T22 N2 C1 H1A 109.593 1.50 +T22 N2 C1 H1B 109.593 1.50 +T22 H1 C1 H1A 109.413 3.00 +T22 H1 C1 H1B 109.413 3.00 +T22 H1A C1 H1B 109.413 3.00 +T22 C25 N15 C16 116.480 2.78 +T22 C25 N15 C6 121.864 1.50 +T22 C16 N15 C6 121.655 1.50 +T22 N15 C16 C17 112.845 1.69 +T22 N15 C16 H16 109.012 1.50 +T22 N15 C16 H16A 109.012 1.50 +T22 C17 C16 H16 108.945 1.50 +T22 C17 C16 H16A 108.945 1.50 +T22 H16 C16 H16A 107.956 1.50 +T22 C16 C17 C18 122.269 2.95 +T22 C16 C17 C22 119.567 1.50 +T22 C18 C17 C22 118.164 1.50 +T22 C17 C22 C21 120.897 1.50 +T22 C17 C22 C23 119.529 1.50 +T22 C21 C22 C23 119.574 1.68 +T22 C22 C23 N24 180.000 3.00 +T22 C22 C21 C20 119.731 1.50 +T22 C22 C21 H21 120.217 1.50 +T22 C20 C21 H21 120.052 1.50 +T22 C21 C20 C19 120.162 1.50 +T22 C21 C20 H20 119.864 1.50 +T22 C19 C20 H20 119.974 1.50 +T22 C20 C19 C18 120.162 1.50 +T22 C20 C19 H19 119.974 1.50 +T22 C18 C19 H19 119.864 1.50 +T22 C17 C18 C19 120.883 1.50 +T22 C17 C18 H18 119.489 1.50 +T22 C19 C18 H18 119.628 1.50 +T22 N15 C6 C5 120.085 1.50 +T22 N15 C6 N7 115.089 1.73 +T22 C5 C6 N7 124.825 1.50 +T22 C6 C5 C3 121.746 1.50 +T22 C6 C5 H5 119.121 1.50 +T22 C3 C5 H5 119.133 1.50 +T22 N2 C3 C5 115.386 1.50 +T22 N2 C3 O4 119.351 1.50 +T22 C5 C3 O4 125.263 1.50 +T22 C6 N7 C8 121.364 1.50 +T22 C6 N7 C14 121.597 3.00 +T22 C8 N7 C14 117.039 1.50 +T22 N7 C14 C11 110.732 1.50 +T22 N7 C14 H14 109.485 1.50 +T22 N7 C14 H14A 109.485 1.50 +T22 C11 C14 H14 109.449 1.50 +T22 C11 C14 H14A 109.449 1.50 +T22 H14 C14 H14A 108.063 1.50 +T22 C14 C11 C10 109.477 1.50 +T22 C14 C11 N13 112.180 1.54 +T22 C14 C11 H11 108.174 1.50 +T22 C10 C11 N13 110.542 1.50 +T22 C10 C11 H11 108.171 1.50 +T22 N13 C11 H11 108.172 1.50 +T22 C11 N13 HN13 109.379 3.00 +T22 C11 N13 HN1A 109.379 3.00 +T22 HN13 N13 HN1A 108.175 3.00 +T22 C11 C10 C9 110.633 1.80 +T22 C11 C10 H10 109.460 1.50 +T22 C11 C10 H10A 109.460 1.50 +T22 C9 C10 H10 109.683 1.50 +T22 C9 C10 H10A 109.683 1.50 +T22 H10 C10 H10A 108.064 1.50 +T22 C10 C9 C8 111.415 1.50 +T22 C10 C9 H9 109.322 1.50 +T22 C10 C9 H9A 109.322 1.50 +T22 C8 C9 H9 109.325 1.50 +T22 C8 C9 H9A 109.325 1.50 +T22 H9 C9 H9A 107.996 1.76 +T22 N7 C8 C9 110.379 1.50 +T22 N7 C8 H8 109.483 1.50 +T22 N7 C8 H8A 109.483 1.50 +T22 C9 C8 H8 109.551 1.50 +T22 C9 C8 H8A 109.551 1.50 +T22 H8 C8 H8A 108.210 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -227,30 +280,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -T22 const_13 C19 C20 C21 C22 0.000 10.0 2 -T22 const_sp2_sp2_9 C18 C19 C20 C21 0.000 5.0 2 -T22 const_sp2_sp2_5 C17 C18 C19 C20 0.000 5.0 2 -T22 const_33 C3 C5 C6 N15 0.000 10.0 2 -T22 sp2_sp2_1 N15 C6 N7 C8 180.000 5.0 2 -T22 const_31 O4 C3 C5 C6 180.000 10.0 2 -T22 sp2_sp3_28 C6 N7 C14 C11 180.000 10.0 6 -T22 sp2_sp3_4 C6 N7 C8 C9 180.000 10.0 6 -T22 sp3_sp3_31 N13 C11 C14 N7 -60.000 10.0 3 -T22 const_24 O26 C25 N2 C1 0.000 10.0 2 -T22 const_44 O26 C25 N15 C16 0.000 10.0 2 -T22 sp3_sp3_37 C14 C11 N13 HN13 180.000 10.0 3 -T22 sp3_sp3_20 C9 C10 C11 N13 60.000 10.0 3 -T22 sp3_sp3_10 C11 C10 C9 C8 60.000 10.0 3 -T22 sp3_sp3_1 N7 C8 C9 C10 -60.000 10.0 3 -T22 const_28 O4 C3 N2 C1 0.000 10.0 2 -T22 sp2_sp3_7 C25 N2 C1 H1 150.000 10.0 6 -T22 const_38 C5 C6 N15 C16 180.000 10.0 2 -T22 sp2_sp3_14 C25 N15 C16 C17 -90.000 10.0 6 -T22 sp2_sp3_20 C18 C17 C16 N15 -90.000 10.0 6 -T22 const_sp2_sp2_3 C16 C17 C18 C19 180.000 5.0 2 -T22 const_48 C16 C17 C22 C23 0.000 10.0 2 -T22 const_18 C20 C21 C22 C23 180.000 10.0 2 -T22 other_tor_1 N24 C23 C22 C17 90.000 10.0 1 +T22 const_0 C19 C20 C21 C22 0.000 0.0 1 +T22 const_1 C18 C19 C20 C21 0.000 0.0 1 +T22 const_2 C17 C18 C19 C20 0.000 0.0 1 +T22 const_3 C3 C5 C6 N15 0.000 0.0 1 +T22 sp2_sp2_1 N15 C6 N7 C8 180.000 5.0 2 +T22 const_4 O4 C3 C5 C6 180.000 0.0 1 +T22 sp2_sp3_1 C6 N7 C14 C11 180.000 20.0 6 +T22 sp2_sp3_2 C6 N7 C8 C9 180.000 20.0 6 +T22 sp3_sp3_1 N13 C11 C14 N7 -60.000 10.0 3 +T22 const_5 O26 C25 N2 C1 0.000 0.0 1 +T22 const_6 O26 C25 N15 C16 0.000 0.0 1 +T22 sp3_sp3_2 C14 C11 N13 HN13 180.000 10.0 3 +T22 sp3_sp3_3 C9 C10 C11 N13 60.000 10.0 3 +T22 sp3_sp3_4 C11 C10 C9 C8 60.000 10.0 3 +T22 sp3_sp3_5 N7 C8 C9 C10 -60.000 10.0 3 +T22 const_7 O4 C3 N2 C1 0.000 0.0 1 +T22 sp2_sp3_3 C25 N2 C1 H1 150.000 20.0 6 +T22 const_8 C5 C6 N15 C16 180.000 0.0 1 +T22 sp2_sp3_4 C25 N15 C16 C17 -90.000 20.0 6 +T22 sp2_sp3_5 C18 C17 C16 N15 -90.000 20.0 6 +T22 const_9 C16 C17 C18 C19 180.000 0.0 1 +T22 const_10 C16 C17 C22 C23 0.000 0.0 1 +T22 const_11 C20 C21 C22 C23 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -259,55 +312,86 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -T22 chir_1 C11 N13 C14 C10 negative +T22 chir_1 C11 N13 C14 C10 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -T22 plan-1 C16 0.020 -T22 plan-1 C17 0.020 -T22 plan-1 C18 0.020 -T22 plan-1 C19 0.020 -T22 plan-1 C20 0.020 -T22 plan-1 C21 0.020 -T22 plan-1 C22 0.020 -T22 plan-1 C23 0.020 -T22 plan-1 H18 0.020 -T22 plan-1 H19 0.020 -T22 plan-1 H20 0.020 -T22 plan-1 H21 0.020 -T22 plan-2 C1 0.020 -T22 plan-2 C16 0.020 -T22 plan-2 C25 0.020 -T22 plan-2 C3 0.020 -T22 plan-2 C5 0.020 -T22 plan-2 C6 0.020 -T22 plan-2 H5 0.020 -T22 plan-2 N15 0.020 -T22 plan-2 N2 0.020 -T22 plan-2 N7 0.020 -T22 plan-2 O26 0.020 -T22 plan-2 O4 0.020 +T22 plan-1 C16 0.020 +T22 plan-1 C17 0.020 +T22 plan-1 C18 0.020 +T22 plan-1 C19 0.020 +T22 plan-1 C20 0.020 +T22 plan-1 C21 0.020 +T22 plan-1 C22 0.020 +T22 plan-1 C23 0.020 +T22 plan-1 H18 0.020 +T22 plan-1 H19 0.020 +T22 plan-1 H20 0.020 +T22 plan-1 H21 0.020 +T22 plan-2 C1 0.020 +T22 plan-2 C16 0.020 +T22 plan-2 C25 0.020 +T22 plan-2 C3 0.020 +T22 plan-2 C5 0.020 +T22 plan-2 C6 0.020 +T22 plan-2 H5 0.020 +T22 plan-2 N15 0.020 +T22 plan-2 N2 0.020 +T22 plan-2 N7 0.020 +T22 plan-2 O26 0.020 +T22 plan-2 O4 0.020 +T22 plan-3 C14 0.020 +T22 plan-3 C6 0.020 +T22 plan-3 C8 0.020 +T22 plan-3 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +T22 ring-1 C17 YES +T22 ring-1 C22 YES +T22 ring-1 C21 YES +T22 ring-1 C20 YES +T22 ring-1 C19 YES +T22 ring-1 C18 YES +T22 ring-2 C25 YES +T22 ring-2 N2 YES +T22 ring-2 N15 YES +T22 ring-2 C6 YES +T22 ring-2 C5 YES +T22 ring-2 C3 YES +T22 ring-3 N7 NO +T22 ring-3 C14 NO +T22 ring-3 C11 NO +T22 ring-3 C10 NO +T22 ring-3 C9 NO +T22 ring-3 C8 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -T22 SMILES ACDLabs 10.04 N#Cc1ccccc1CN2C(=O)N(C(=O)C=C2N3CCCC(N)C3)C -T22 SMILES_CANONICAL CACTVS 3.341 CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(Cc3ccccc3C#N)C1=O -T22 SMILES CACTVS 3.341 CN1C(=O)C=C(N2CCC[CH](N)C2)N(Cc3ccccc3C#N)C1=O -T22 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN1C(=O)C=C(N(C1=O)Cc2ccccc2C#N)N3CCC[C@H](C3)N -T22 SMILES "OpenEye OEToolkits" 1.5.0 CN1C(=O)C=C(N(C1=O)Cc2ccccc2C#N)N3CCCC(C3)N -T22 InChI InChI 1.03 InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1 -T22 InChIKey InChI 1.03 ZSBOMTDTBDDKMP-OAHLLOKOSA-N +T22 SMILES ACDLabs 10.04 "N#Cc1ccccc1CN2C(=O)N(C(=O)C=C2N3CCCC(N)C3)C" +T22 SMILES_CANONICAL CACTVS 3.341 "CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(Cc3ccccc3C#N)C1=O" +T22 SMILES CACTVS 3.341 "CN1C(=O)C=C(N2CCC[CH](N)C2)N(Cc3ccccc3C#N)C1=O" +T22 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1C(=O)C=C(N(C1=O)Cc2ccccc2C#N)N3CCC[C@H](C3)N" +T22 SMILES "OpenEye OEToolkits" 1.5.0 "CN1C(=O)C=C(N(C1=O)Cc2ccccc2C#N)N3CCCC(C3)N" +T22 InChI InChI 1.03 "InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1" +T22 InChIKey InChI 1.03 ZSBOMTDTBDDKMP-OAHLLOKOSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -T22 acedrg 243 "dictionary generator" -T22 acedrg_database 11 "data source" -T22 rdkit 2017.03.2 "Chemoinformatics tool" -T22 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +T22 acedrg 326 "dictionary generator" +T22 acedrg_database 12 "data source" +T22 rdkit 2023.03.3 "Chemoinformatics tool" +T22 servalcat 0.4.120 'optimization tool' diff --git a/t/T27.cif b/t/T27.cif index 71379c151..9090f213f 100644 --- a/t/T27.cif +++ b/t/T27.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,123 +7,176 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -T27 T27 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile NON-POLYMER 46 28 . -# +T27 T27 "4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile" NON-POLYMER 46 28 . + data_comp_T27 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -T27 C1 C CR6 0 50.303 -25.234 38.706 -T27 N2 N NRD6 0 52.592 -25.358 33.394 -T27 C3 C CR6 0 49.906 -27.178 40.105 -T27 C4 C CR16 0 51.170 -27.665 39.767 -T27 C5 C CR6 0 52.011 -26.970 38.914 -T27 C6 C CR6 0 51.565 -25.750 38.391 -T27 C7 C CH3 0 49.824 -23.920 38.139 -T27 C2 C CR16 0 49.492 -25.960 39.563 -T27 C8 C CH3 0 53.371 -27.525 38.570 -T27 N1 N NH1 0 52.419 -25.020 37.505 -T27 C9 C CR16 0 53.107 -24.277 33.996 -T27 C10 C CR16 0 53.083 -24.100 35.366 -T27 C11 C CR6 0 52.488 -25.111 36.129 -T27 N3 N NRD6 0 51.969 -26.203 35.545 -T27 C12 C CR6 0 52.034 -26.293 34.199 -T27 N4 N NH1 0 51.507 -27.397 33.610 -T27 C13 C CR6 0 48.944 -30.319 35.214 -T27 C14 C CR16 0 50.208 -30.677 34.746 -T27 C15 C CR16 0 51.050 -29.718 34.219 -T27 C16 C CR6 0 50.642 -28.378 34.147 -T27 C17 C CR16 0 49.371 -28.026 34.622 -T27 C18 C CR16 0 48.531 -28.988 35.148 -T27 N5 N NSP 0 47.399 -32.115 36.258 -T27 C19 C CSP 0 48.066 -31.321 35.763 -T27 C20 C C1 0 47.879 -28.486 40.618 -T27 C21 C C1 0 49.033 -27.929 41.008 -T27 N6 N NSP 0 47.023 -30.693 41.627 -T27 C22 C CSP 0 47.439 -29.708 41.193 -T27 H4 H H 0 51.458 -28.488 40.129 -T27 H7 H H 0 48.885 -23.792 38.350 -T27 H7A H H 0 49.939 -23.922 37.175 -T27 H7B H H 0 50.342 -23.193 38.523 -T27 H2 H H 0 48.639 -25.623 39.786 -T27 H8 H H 0 53.483 -27.537 37.605 -T27 H8A H H 0 53.456 -28.429 38.913 -T27 H8B H H 0 54.060 -26.966 38.966 -T27 HN1 H H 0 52.975 -24.440 37.868 -T27 H9 H H 0 53.503 -23.608 33.462 -T27 H10 H H 0 53.449 -23.335 35.772 -T27 HN4 H H 0 51.742 -27.519 32.776 -T27 H14 H H 0 50.493 -31.572 34.786 -T27 H15 H H 0 51.902 -29.962 33.904 -T27 H17 H H 0 49.090 -27.129 34.579 -T27 H18 H H 0 47.680 -28.738 35.462 -T27 H20 H H 0 47.344 -28.068 39.953 -T27 H21 H H 0 49.302 -28.021 41.904 +T27 C1 C1 C CR6 0 -2.875 -0.431 1.072 +T27 N2 N2 N N20 0 2.532 -0.977 -0.107 +T27 C3 C3 C CR6 0 -5.047 -0.447 -0.053 +T27 C4 C4 C CR16 0 -4.530 0.470 -0.967 +T27 C5 C5 C CR6 0 -3.247 0.976 -0.886 +T27 C6 C6 C CR6 0 -2.434 0.567 0.183 +T27 C7 C7 C CH3 0 -2.053 -0.918 2.239 +T27 C2 C2 C CR16 0 -4.183 -0.865 0.955 +T27 C8 C8 C CH3 0 -2.764 1.970 -1.911 +T27 N1 N1 N NH1 0 -1.080 1.027 0.192 +T27 C9 C9 C CR16 0 1.392 -1.591 -0.465 +T27 C10 C10 C CR16 0 0.154 -0.996 -0.397 +T27 C11 C11 C CR6 0 0.113 0.318 0.083 +T27 N3 N3 N N20 0 1.244 0.949 0.443 +T27 C12 C12 C CR6 0 2.409 0.287 0.347 +T27 N4 N4 N NH1 0 3.543 0.957 0.716 +T27 C13 C13 C CR6 0 7.709 0.405 0.351 +T27 C14 C14 C CR16 0 6.850 -0.317 -0.469 +T27 C15 C15 C CR16 0 5.488 -0.155 -0.360 +T27 C16 C16 C CR6 0 4.942 0.753 0.553 +T27 C17 C17 C CR16 0 5.817 1.465 1.380 +T27 C18 C18 C CR16 0 7.180 1.298 1.276 +T27 N5 N5 N NSP 0 10.265 0.090 0.156 +T27 C19 C19 C CSP 0 9.134 0.230 0.243 +T27 C20 C20 C C1 0 -7.356 -0.870 -1.003 +T27 C21 C21 C C1 0 -6.404 -1.019 -0.098 +T27 N6 N6 N NSP 0 -9.621 -2.079 -0.818 +T27 C22 C22 C CSP 0 -8.615 -1.539 -0.900 +T27 H4 H4 H H 0 -5.086 0.777 -1.665 +T27 H7 H7 H H 0 -2.635 -1.159 2.981 +T27 H7A H7A H H 0 -1.448 -0.216 2.531 +T27 H7B H7B H H 0 -1.537 -1.696 1.972 +T27 H2 H2 H H 0 -4.500 -1.491 1.587 +T27 H8 H8 H H 0 -2.358 2.732 -1.464 +T27 H8A H8A H H 0 -3.507 2.283 -2.455 +T27 H8B H8B H H 0 -2.103 1.548 -2.486 +T27 HN1 HN1 H H 0 -0.940 1.888 0.330 +T27 H9 H9 H H 0 1.443 -2.480 -0.783 +T27 H10 H10 H H 0 -0.631 -1.452 -0.656 +T27 HN4 HN4 H H 0 3.345 1.695 1.153 +T27 H14 H14 H H 0 7.197 -0.926 -1.101 +T27 H15 H15 H H 0 4.920 -0.642 -0.929 +T27 H17 H17 H H 0 5.470 2.074 2.010 +T27 H18 H18 H H 0 7.753 1.795 1.838 +T27 H20 H20 H H 0 -7.206 -0.313 -1.737 +T27 H21 H21 H H 0 -6.631 -1.574 0.630 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +T27 C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CH3){1|C<4>,2|C<3>} +T27 N2 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){1|C<3>,1|H<1>} +T27 C3 C[6a](C[6a]C[6a]H)2(CCH){1|C<3>,2|C<4>} +T27 C4 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|N<3>} +T27 C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CH3){1|C<4>,2|C<3>} +T27 C6 C[6a](C[6a]C[6a]C)2(NC[6a]H){1|C<3>,2|H<1>} +T27 C7 C(C[6a]C[6a]2)(H)3 +T27 C2 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|N<3>} +T27 C8 C(C[6a]C[6a]2)(H)3 +T27 N1 N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(H) +T27 C9 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|N<2>,2|N<3>} +T27 C10 C[6a](C[6a]N[6a]H)(C[6a]N[6a]N)(H){1|C<3>} +T27 C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[6a]H){1|H<1>,1|N<2>,1|N<3>} +T27 N3 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<3>,1|H<1>} +T27 C12 C[6a](N[6a]C[6a])2(NC[6a]H){1|C<3>,1|H<1>,1|N<3>} +T27 N4 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +T27 C13 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +T27 C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +T27 C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +T27 C16 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,2|H<1>} +T27 C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +T27 C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +T27 N5 N(CC[6a]) +T27 C19 C(C[6a]C[6a]2)(N) +T27 C20 C(CC[6a]H)(CN)(H) +T27 C21 C(C[6a]C[6a]2)(CCH)(H) +T27 N6 N(CC) +T27 C22 C(CCH)(N) +T27 H4 H(C[6a]C[6a]2) +T27 H7 H(CC[6a]HH) +T27 H7A H(CC[6a]HH) +T27 H7B H(CC[6a]HH) +T27 H2 H(C[6a]C[6a]2) +T27 H8 H(CC[6a]HH) +T27 H8A H(CC[6a]HH) +T27 H8B H(CC[6a]HH) +T27 HN1 H(NC[6a]2) +T27 H9 H(C[6a]C[6a]N[6a]) +T27 H10 H(C[6a]C[6a]2) +T27 HN4 H(NC[6a]2) +T27 H14 H(C[6a]C[6a]2) +T27 H15 H(C[6a]C[6a]2) +T27 H17 H(C[6a]C[6a]2) +T27 H18 H(C[6a]C[6a]2) +T27 H20 H(CCC) +T27 H21 H(CC[6a]C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -T27 C1 C6 DOUBLE y 1.395 0.0100 1.395 0.0100 -T27 C1 C7 SINGLE n 1.507 0.0100 1.507 0.0100 -T27 C1 C2 SINGLE y 1.380 0.0109 1.380 0.0109 -T27 N2 C9 DOUBLE y 1.335 0.0100 1.335 0.0100 -T27 N2 C12 SINGLE y 1.348 0.0100 1.348 0.0100 -T27 C3 C4 SINGLE y 1.392 0.0101 1.392 0.0101 -T27 C3 C2 DOUBLE y 1.392 0.0101 1.392 0.0101 -T27 C3 C21 SINGLE n 1.463 0.0104 1.463 0.0104 -T27 C4 C5 DOUBLE y 1.380 0.0109 1.380 0.0109 -T27 C5 C6 SINGLE y 1.395 0.0100 1.395 0.0100 -T27 C5 C8 SINGLE n 1.507 0.0100 1.507 0.0100 -T27 C6 N1 SINGLE n 1.429 0.0100 1.429 0.0100 -T27 N1 C11 SINGLE n 1.377 0.0140 1.377 0.0140 -T27 C9 C10 SINGLE y 1.375 0.0149 1.375 0.0149 -T27 C10 C11 DOUBLE y 1.397 0.0100 1.397 0.0100 -T27 C11 N3 SINGLE y 1.339 0.0100 1.339 0.0100 -T27 N3 C12 DOUBLE y 1.343 0.0119 1.343 0.0119 -T27 C12 N4 SINGLE n 1.352 0.0129 1.352 0.0129 -T27 N4 C16 SINGLE n 1.413 0.0102 1.413 0.0102 -T27 C13 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 -T27 C13 C18 SINGLE y 1.392 0.0100 1.392 0.0100 -T27 C13 C19 SINGLE n 1.441 0.0112 1.441 0.0112 -T27 C14 C15 SINGLE y 1.377 0.0100 1.377 0.0100 -T27 C15 C16 DOUBLE y 1.398 0.0100 1.398 0.0100 -T27 C16 C17 SINGLE y 1.398 0.0100 1.398 0.0100 -T27 C17 C18 DOUBLE y 1.377 0.0100 1.377 0.0100 -T27 N5 C19 TRIPLE n 1.149 0.0200 1.149 0.0200 -T27 C20 C21 DOUBLE n 1.339 0.0100 1.339 0.0100 -T27 C20 C22 SINGLE n 1.421 0.0174 1.421 0.0174 -T27 N6 C22 TRIPLE n 1.149 0.0200 1.149 0.0200 -T27 C4 H4 SINGLE n 1.082 0.0130 0.944 0.0147 -T27 C7 H7 SINGLE n 1.089 0.0100 0.971 0.0135 -T27 C7 H7A SINGLE n 1.089 0.0100 0.971 0.0135 -T27 C7 H7B SINGLE n 1.089 0.0100 0.971 0.0135 -T27 C2 H2 SINGLE n 1.082 0.0130 0.944 0.0147 -T27 C8 H8 SINGLE n 1.089 0.0100 0.971 0.0135 -T27 C8 H8A SINGLE n 1.089 0.0100 0.971 0.0135 -T27 C8 H8B SINGLE n 1.089 0.0100 0.971 0.0135 -T27 N1 HN1 SINGLE n 1.016 0.0100 0.880 0.0200 -T27 C9 H9 SINGLE n 1.082 0.0130 0.944 0.0200 -T27 C10 H10 SINGLE n 1.082 0.0130 0.940 0.0110 -T27 N4 HN4 SINGLE n 1.016 0.0100 0.874 0.0200 -T27 C14 H14 SINGLE n 1.082 0.0130 0.941 0.0168 -T27 C15 H15 SINGLE n 1.082 0.0130 0.941 0.0138 -T27 C17 H17 SINGLE n 1.082 0.0130 0.941 0.0138 -T27 C18 H18 SINGLE n 1.082 0.0130 0.941 0.0168 -T27 C20 H20 SINGLE n 1.082 0.0130 0.950 0.0142 -T27 C21 H21 SINGLE n 1.082 0.0130 0.941 0.0196 +T27 C1 C6 DOUBLE y 1.397 0.0100 1.397 0.0100 +T27 C1 C7 SINGLE n 1.504 0.0100 1.504 0.0100 +T27 C1 C2 SINGLE y 1.381 0.0112 1.381 0.0112 +T27 N2 C9 DOUBLE y 1.346 0.0100 1.346 0.0100 +T27 N2 C12 SINGLE y 1.347 0.0100 1.347 0.0100 +T27 C3 C4 SINGLE y 1.395 0.0142 1.395 0.0142 +T27 C3 C2 DOUBLE y 1.395 0.0142 1.395 0.0142 +T27 C3 C21 SINGLE n 1.464 0.0119 1.464 0.0119 +T27 C4 C5 DOUBLE y 1.381 0.0112 1.381 0.0112 +T27 C5 C6 SINGLE y 1.397 0.0100 1.397 0.0100 +T27 C5 C8 SINGLE n 1.504 0.0100 1.504 0.0100 +T27 C6 N1 SINGLE n 1.422 0.0100 1.422 0.0100 +T27 N1 C11 SINGLE n 1.375 0.0138 1.375 0.0138 +T27 C9 C10 SINGLE y 1.381 0.0102 1.381 0.0102 +T27 C10 C11 DOUBLE y 1.398 0.0108 1.398 0.0108 +T27 C11 N3 SINGLE y 1.341 0.0100 1.341 0.0100 +T27 N3 C12 DOUBLE y 1.338 0.0100 1.338 0.0100 +T27 C12 N4 SINGLE n 1.356 0.0124 1.356 0.0124 +T27 N4 C16 SINGLE n 1.414 0.0100 1.414 0.0100 +T27 C13 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 +T27 C13 C18 SINGLE y 1.392 0.0100 1.392 0.0100 +T27 C13 C19 SINGLE n 1.440 0.0107 1.440 0.0107 +T27 C14 C15 SINGLE y 1.377 0.0100 1.377 0.0100 +T27 C15 C16 DOUBLE y 1.394 0.0100 1.394 0.0100 +T27 C16 C17 SINGLE y 1.394 0.0100 1.394 0.0100 +T27 C17 C18 DOUBLE y 1.377 0.0100 1.377 0.0100 +T27 N5 C19 TRIPLE n 1.143 0.0104 1.143 0.0104 +T27 C20 C21 DOUBLE n 1.310 0.0182 1.310 0.0182 +T27 C20 C22 SINGLE n 1.429 0.0100 1.429 0.0100 +T27 N6 C22 TRIPLE n 1.145 0.0114 1.145 0.0114 +T27 C4 H4 SINGLE n 1.085 0.0150 0.944 0.0149 +T27 C7 H7 SINGLE n 1.092 0.0100 0.972 0.0144 +T27 C7 H7A SINGLE n 1.092 0.0100 0.972 0.0144 +T27 C7 H7B SINGLE n 1.092 0.0100 0.972 0.0144 +T27 C2 H2 SINGLE n 1.085 0.0150 0.944 0.0149 +T27 C8 H8 SINGLE n 1.092 0.0100 0.972 0.0144 +T27 C8 H8A SINGLE n 1.092 0.0100 0.972 0.0144 +T27 C8 H8B SINGLE n 1.092 0.0100 0.972 0.0144 +T27 N1 HN1 SINGLE n 1.013 0.0120 0.879 0.0200 +T27 C9 H9 SINGLE n 1.085 0.0150 0.945 0.0100 +T27 C10 H10 SINGLE n 1.085 0.0150 0.944 0.0100 +T27 N4 HN4 SINGLE n 1.013 0.0120 0.876 0.0200 +T27 C14 H14 SINGLE n 1.085 0.0150 0.944 0.0152 +T27 C15 H15 SINGLE n 1.085 0.0150 0.942 0.0140 +T27 C17 H17 SINGLE n 1.085 0.0150 0.942 0.0140 +T27 C18 H18 SINGLE n 1.085 0.0150 0.944 0.0152 +T27 C20 H20 SINGLE n 1.085 0.0150 0.934 0.0100 +T27 C21 H21 SINGLE n 1.085 0.0150 0.941 0.0187 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -132,82 +184,83 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -T27 C6 C1 C7 121.388 1.50 -T27 C6 C1 C2 118.394 1.50 -T27 C7 C1 C2 120.218 1.50 -T27 C9 N2 C12 115.556 1.50 -T27 C4 C3 C2 118.450 1.50 -T27 C4 C3 C21 120.775 1.79 -T27 C2 C3 C21 120.775 1.79 -T27 C3 C4 C5 121.444 1.50 -T27 C3 C4 H4 119.394 1.50 -T27 C5 C4 H4 119.162 1.50 -T27 C4 C5 C6 118.394 1.50 -T27 C4 C5 C8 120.218 1.50 -T27 C6 C5 C8 121.388 1.50 -T27 C1 C6 C5 121.873 1.50 -T27 C1 C6 N1 119.063 1.50 -T27 C5 C6 N1 119.063 1.50 -T27 C1 C7 H7 109.584 1.50 -T27 C1 C7 H7A 109.584 1.50 -T27 C1 C7 H7B 109.584 1.50 -T27 H7 C7 H7A 109.348 1.50 -T27 H7 C7 H7B 109.348 1.50 -T27 H7A C7 H7B 109.348 1.50 -T27 C1 C2 C3 121.444 1.50 -T27 C1 C2 H2 119.162 1.50 -T27 C3 C2 H2 119.394 1.50 -T27 C5 C8 H8 109.584 1.50 -T27 C5 C8 H8A 109.584 1.50 -T27 C5 C8 H8B 109.584 1.50 -T27 H8 C8 H8A 109.348 1.50 -T27 H8 C8 H8B 109.348 1.50 -T27 H8A C8 H8B 109.348 1.50 -T27 C6 N1 C11 127.316 3.00 -T27 C6 N1 HN1 117.496 1.50 -T27 C11 N1 HN1 115.188 2.55 -T27 N2 C9 C10 122.813 1.50 -T27 N2 C9 H9 118.622 1.50 -T27 C10 C9 H9 118.565 1.50 -T27 C9 C10 C11 117.791 1.50 -T27 C9 C10 H10 121.394 1.50 -T27 C11 C10 H10 120.815 1.50 -T27 N1 C11 C10 120.648 2.89 -T27 N1 C11 N3 117.328 2.42 -T27 C10 C11 N3 122.024 1.50 -T27 C11 N3 C12 117.500 1.50 -T27 N2 C12 N3 124.316 1.50 -T27 N2 C12 N4 117.372 2.94 -T27 N3 C12 N4 118.311 2.95 -T27 C12 N4 C16 129.384 1.99 -T27 C12 N4 HN4 114.882 1.54 -T27 C16 N4 HN4 115.734 1.50 -T27 C14 C13 C18 120.106 1.50 -T27 C14 C13 C19 119.947 1.50 -T27 C18 C13 C19 119.947 1.50 -T27 C13 C14 C15 120.262 1.50 -T27 C13 C14 H14 120.250 1.50 -T27 C15 C14 H14 119.488 1.50 -T27 C14 C15 C16 120.239 1.50 -T27 C14 C15 H15 120.040 1.50 -T27 C16 C15 H15 119.721 1.50 -T27 N4 C16 C15 120.554 3.00 -T27 N4 C16 C17 120.554 3.00 -T27 C15 C16 C17 118.893 1.50 -T27 C16 C17 C18 120.239 1.50 -T27 C16 C17 H17 119.721 1.50 -T27 C18 C17 H17 120.040 1.50 -T27 C13 C18 C17 120.262 1.50 -T27 C13 C18 H18 120.250 1.50 -T27 C17 C18 H18 119.488 1.50 -T27 C13 C19 N5 177.968 1.50 -T27 C21 C20 C22 120.481 1.50 -T27 C21 C20 H20 120.398 2.33 -T27 C22 C20 H20 119.121 1.50 -T27 C3 C21 C20 123.256 3.00 -T27 C3 C21 H21 117.878 1.50 -T27 C20 C21 H21 118.866 2.36 -T27 C20 C22 N6 180.000 3.00 +T27 C6 C1 C7 121.706 1.50 +T27 C6 C1 C2 117.549 1.96 +T27 C7 C1 C2 120.745 1.50 +T27 C9 N2 C12 115.334 1.50 +T27 C4 C3 C2 117.940 1.50 +T27 C4 C3 C21 121.030 3.00 +T27 C2 C3 C21 121.030 3.00 +T27 C3 C4 C5 123.021 1.50 +T27 C3 C4 H4 118.659 1.50 +T27 C5 C4 H4 118.320 1.50 +T27 C4 C5 C6 117.549 1.96 +T27 C4 C5 C8 120.745 1.50 +T27 C6 C5 C8 121.706 1.50 +T27 C1 C6 C5 120.920 1.50 +T27 C1 C6 N1 119.540 1.50 +T27 C5 C6 N1 119.540 1.50 +T27 C1 C7 H7 109.579 1.50 +T27 C1 C7 H7A 109.579 1.50 +T27 C1 C7 H7B 109.579 1.50 +T27 H7 C7 H7A 109.334 1.91 +T27 H7 C7 H7B 109.334 1.91 +T27 H7A C7 H7B 109.334 1.91 +T27 C1 C2 C3 123.021 1.50 +T27 C1 C2 H2 118.320 1.50 +T27 C3 C2 H2 118.659 1.50 +T27 C5 C8 H8 109.579 1.50 +T27 C5 C8 H8A 109.579 1.50 +T27 C5 C8 H8B 109.579 1.50 +T27 H8 C8 H8A 109.334 1.91 +T27 H8 C8 H8B 109.334 1.91 +T27 H8A C8 H8B 109.334 1.91 +T27 C6 N1 C11 124.683 3.00 +T27 C6 N1 HN1 118.878 1.50 +T27 C11 N1 HN1 116.440 3.00 +T27 N2 C9 C10 124.216 1.50 +T27 N2 C9 H9 117.960 1.50 +T27 C10 C9 H9 117.824 1.50 +T27 C9 C10 C11 117.359 1.50 +T27 C9 C10 H10 121.630 1.50 +T27 C11 C10 H10 121.011 1.50 +T27 N1 C11 C10 120.898 3.00 +T27 N1 C11 N3 117.373 3.00 +T27 C10 C11 N3 121.730 1.50 +T27 C11 N3 C12 117.255 1.50 +T27 N2 C12 N3 124.107 2.05 +T27 N2 C12 N4 117.586 3.00 +T27 N3 C12 N4 118.307 3.00 +T27 C12 N4 C16 129.169 3.00 +T27 C12 N4 HN4 114.799 3.00 +T27 C16 N4 HN4 116.032 3.00 +T27 C14 C13 C18 119.954 1.50 +T27 C14 C13 C19 120.023 1.50 +T27 C18 C13 C19 120.023 1.50 +T27 C13 C14 C15 120.397 1.50 +T27 C13 C14 H14 120.162 1.50 +T27 C15 C14 H14 119.441 1.50 +T27 C14 C15 C16 120.239 1.50 +T27 C14 C15 H15 120.023 1.50 +T27 C16 C15 H15 119.739 1.50 +T27 N4 C16 C15 120.613 3.00 +T27 N4 C16 C17 120.613 3.00 +T27 C15 C16 C17 118.774 1.50 +T27 C16 C17 C18 120.239 1.50 +T27 C16 C17 H17 119.739 1.50 +T27 C18 C17 H17 120.023 1.50 +T27 C13 C18 C17 120.397 1.50 +T27 C13 C18 H18 120.162 1.50 +T27 C17 C18 H18 119.441 1.50 +T27 C13 C19 N5 180.000 3.00 +T27 C21 C20 C22 122.154 2.47 +T27 C21 C20 H20 119.044 1.50 +T27 C22 C20 H20 118.801 1.50 +T27 C3 C21 C20 127.251 2.99 +T27 C3 C21 H21 116.346 1.50 +T27 C20 C21 H21 116.403 1.50 +T27 C20 C22 N6 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -218,108 +271,133 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -T27 const_38 C7 C1 C6 N1 0.000 10.0 2 -T27 sp2_sp3_1 C6 C1 C7 H7 150.000 10.0 6 -T27 const_57 C7 C1 C2 C3 180.000 10.0 2 -T27 const_sp2_sp2_3 C11 C10 C9 N2 0.000 5.0 2 -T27 const_sp2_sp2_8 C9 C10 C11 N1 180.000 5.0 2 -T27 const_12 N1 C11 N3 C12 180.000 10.0 2 -T27 const_14 N4 C12 N3 C11 180.000 10.0 2 -T27 sp2_sp2_13 N2 C12 N4 C16 180.000 5.0 2 -T27 sp2_sp2_17 C15 C16 N4 C12 180.000 5.0 2 -T27 const_17 C19 C13 C14 C15 180.000 10.0 2 -T27 const_63 C19 C13 C18 C17 180.000 10.0 2 -T27 other_tor_1 N5 C19 C13 C14 90.000 10.0 1 -T27 const_19 C13 C14 C15 C16 0.000 10.0 2 -T27 const_24 C14 C15 C16 N4 180.000 10.0 2 -T27 const_29 N4 C16 C17 C18 180.000 10.0 2 -T27 const_sp2_sp2_1 C10 C9 N2 C12 0.000 5.0 2 -T27 const_60 N4 C12 N2 C9 180.000 10.0 2 -T27 const_31 C16 C17 C18 C13 0.000 10.0 2 -T27 sp2_sp2_21 C22 C20 C21 C3 180.000 5.0 2 -T27 other_tor_3 N6 C22 C20 C21 90.000 10.0 1 -T27 sp2_sp2_1 C20 C21 C3 C4 180.000 5.0 2 -T27 const_49 C21 C3 C4 C5 180.000 10.0 2 -T27 const_52 C1 C2 C3 C21 180.000 10.0 2 -T27 const_44 C3 C4 C5 C8 180.000 10.0 2 -T27 const_42 C8 C5 C6 N1 0.000 10.0 2 -T27 sp2_sp3_7 C4 C5 C8 H8 150.000 10.0 6 -T27 sp2_sp2_5 C1 C6 N1 C11 180.000 5.0 2 -T27 sp2_sp2_9 C10 C11 N1 C6 180.000 5.0 2 +T27 const_0 C7 C1 C6 N1 0.000 0.0 1 +T27 sp2_sp3_1 C6 C1 C7 H7 150.000 20.0 6 +T27 const_1 C7 C1 C2 C3 180.000 0.0 1 +T27 const_2 C11 C10 C9 N2 0.000 0.0 1 +T27 const_3 C9 C10 C11 N1 180.000 0.0 1 +T27 const_4 N1 C11 N3 C12 180.000 0.0 1 +T27 const_5 N4 C12 N3 C11 180.000 0.0 1 +T27 sp2_sp2_1 N2 C12 N4 C16 180.000 5.0 2 +T27 sp2_sp2_2 C15 C16 N4 C12 180.000 5.0 2 +T27 const_6 C19 C13 C14 C15 180.000 0.0 1 +T27 const_7 C19 C13 C18 C17 180.000 0.0 1 +T27 const_8 C13 C14 C15 C16 0.000 0.0 1 +T27 const_9 C14 C15 C16 N4 180.000 0.0 1 +T27 const_10 N4 C16 C17 C18 180.000 0.0 1 +T27 const_11 C10 C9 N2 C12 0.000 0.0 1 +T27 const_12 N4 C12 N2 C9 180.000 0.0 1 +T27 const_13 C16 C17 C18 C13 0.000 0.0 1 +T27 sp2_sp2_3 C22 C20 C21 C3 180.000 5.0 2 +T27 sp2_sp2_4 C20 C21 C3 C4 180.000 5.0 2 +T27 const_14 C21 C3 C4 C5 180.000 0.0 1 +T27 const_15 C1 C2 C3 C21 180.000 0.0 1 +T27 const_16 C3 C4 C5 C8 180.000 0.0 1 +T27 const_17 C8 C5 C6 N1 0.000 0.0 1 +T27 sp2_sp3_2 C4 C5 C8 H8 150.000 20.0 6 +T27 sp2_sp2_5 C1 C6 N1 C11 180.000 5.0 2 +T27 sp2_sp2_6 C10 C11 N1 C6 180.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -T27 plan-1 C1 0.020 -T27 plan-1 C2 0.020 -T27 plan-1 C21 0.020 -T27 plan-1 C3 0.020 -T27 plan-1 C4 0.020 -T27 plan-1 C5 0.020 -T27 plan-1 C6 0.020 -T27 plan-1 C7 0.020 -T27 plan-1 C8 0.020 -T27 plan-1 H2 0.020 -T27 plan-1 H4 0.020 -T27 plan-1 N1 0.020 -T27 plan-2 C10 0.020 -T27 plan-2 C11 0.020 -T27 plan-2 C12 0.020 -T27 plan-2 C9 0.020 -T27 plan-2 H10 0.020 -T27 plan-2 H9 0.020 -T27 plan-2 N1 0.020 -T27 plan-2 N2 0.020 -T27 plan-2 N3 0.020 -T27 plan-2 N4 0.020 -T27 plan-3 C13 0.020 -T27 plan-3 C14 0.020 -T27 plan-3 C15 0.020 -T27 plan-3 C16 0.020 -T27 plan-3 C17 0.020 -T27 plan-3 C18 0.020 -T27 plan-3 C19 0.020 -T27 plan-3 H14 0.020 -T27 plan-3 H15 0.020 -T27 plan-3 H17 0.020 -T27 plan-3 H18 0.020 -T27 plan-3 N4 0.020 -T27 plan-4 C11 0.020 -T27 plan-4 C6 0.020 -T27 plan-4 HN1 0.020 -T27 plan-4 N1 0.020 -T27 plan-5 C12 0.020 -T27 plan-5 C16 0.020 -T27 plan-5 HN4 0.020 -T27 plan-5 N4 0.020 -T27 plan-6 C20 0.020 -T27 plan-6 C21 0.020 -T27 plan-6 C22 0.020 -T27 plan-6 H20 0.020 -T27 plan-7 C20 0.020 -T27 plan-7 C21 0.020 -T27 plan-7 C3 0.020 -T27 plan-7 H21 0.020 +T27 plan-1 C1 0.020 +T27 plan-1 C2 0.020 +T27 plan-1 C21 0.020 +T27 plan-1 C3 0.020 +T27 plan-1 C4 0.020 +T27 plan-1 C5 0.020 +T27 plan-1 C6 0.020 +T27 plan-1 C7 0.020 +T27 plan-1 C8 0.020 +T27 plan-1 H2 0.020 +T27 plan-1 H4 0.020 +T27 plan-1 N1 0.020 +T27 plan-2 C10 0.020 +T27 plan-2 C11 0.020 +T27 plan-2 C12 0.020 +T27 plan-2 C9 0.020 +T27 plan-2 H10 0.020 +T27 plan-2 H9 0.020 +T27 plan-2 N1 0.020 +T27 plan-2 N2 0.020 +T27 plan-2 N3 0.020 +T27 plan-2 N4 0.020 +T27 plan-3 C13 0.020 +T27 plan-3 C14 0.020 +T27 plan-3 C15 0.020 +T27 plan-3 C16 0.020 +T27 plan-3 C17 0.020 +T27 plan-3 C18 0.020 +T27 plan-3 C19 0.020 +T27 plan-3 H14 0.020 +T27 plan-3 H15 0.020 +T27 plan-3 H17 0.020 +T27 plan-3 H18 0.020 +T27 plan-3 N4 0.020 +T27 plan-4 C11 0.020 +T27 plan-4 C6 0.020 +T27 plan-4 HN1 0.020 +T27 plan-4 N1 0.020 +T27 plan-5 C12 0.020 +T27 plan-5 C16 0.020 +T27 plan-5 HN4 0.020 +T27 plan-5 N4 0.020 +T27 plan-6 C20 0.020 +T27 plan-6 C21 0.020 +T27 plan-6 C22 0.020 +T27 plan-6 H20 0.020 +T27 plan-7 C20 0.020 +T27 plan-7 C21 0.020 +T27 plan-7 C3 0.020 +T27 plan-7 H21 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +T27 ring-1 C1 YES +T27 ring-1 C3 YES +T27 ring-1 C4 YES +T27 ring-1 C5 YES +T27 ring-1 C6 YES +T27 ring-1 C2 YES +T27 ring-2 N2 YES +T27 ring-2 C9 YES +T27 ring-2 C10 YES +T27 ring-2 C11 YES +T27 ring-2 N3 YES +T27 ring-2 C12 YES +T27 ring-3 C13 YES +T27 ring-3 C14 YES +T27 ring-3 C15 YES +T27 ring-3 C16 YES +T27 ring-3 C17 YES +T27 ring-3 C18 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -T27 SMILES ACDLabs 12.01 N#C\C=C\c1cc(c(c(c1)C)Nc2nc(ncc2)Nc3ccc(C#N)cc3)C -T27 InChI InChI 1.03 InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+ -T27 InChIKey InChI 1.03 YIBOMRUWOWDFLG-ONEGZZNKSA-N -T27 SMILES_CANONICAL CACTVS 3.370 Cc1cc(/C=C/C#N)cc(C)c1Nc2ccnc(Nc3ccc(cc3)C#N)n2 -T27 SMILES CACTVS 3.370 Cc1cc(C=CC#N)cc(C)c1Nc2ccnc(Nc3ccc(cc3)C#N)n2 -T27 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 Cc1cc(cc(c1Nc2ccnc(n2)Nc3ccc(cc3)C#N)C)/C=C/C#N -T27 SMILES "OpenEye OEToolkits" 1.7.6 Cc1cc(cc(c1Nc2ccnc(n2)Nc3ccc(cc3)C#N)C)C=CC#N +T27 SMILES ACDLabs 12.01 "N#C\C=C\c1cc(c(c(c1)C)Nc2nc(ncc2)Nc3ccc(C#N)cc3)C" +T27 InChI InChI 1.03 "InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+" +T27 InChIKey InChI 1.03 YIBOMRUWOWDFLG-ONEGZZNKSA-N +T27 SMILES_CANONICAL CACTVS 3.370 "Cc1cc(/C=C/C#N)cc(C)c1Nc2ccnc(Nc3ccc(cc3)C#N)n2" +T27 SMILES CACTVS 3.370 "Cc1cc(C=CC#N)cc(C)c1Nc2ccnc(Nc3ccc(cc3)C#N)n2" +T27 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(cc(c1Nc2ccnc(n2)Nc3ccc(cc3)C#N)C)/C=C/C#N" +T27 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(cc(c1Nc2ccnc(n2)Nc3ccc(cc3)C#N)C)C=CC#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -T27 acedrg 243 "dictionary generator" -T27 acedrg_database 11 "data source" -T27 rdkit 2017.03.2 "Chemoinformatics tool" -T27 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +T27 acedrg 326 "dictionary generator" +T27 acedrg_database 12 "data source" +T27 rdkit 2023.03.3 "Chemoinformatics tool" +T27 servalcat 0.4.120 'optimization tool' diff --git a/t/T3C.cif b/t/T3C.cif index a4457e1fa..30d5b3383 100644 --- a/t/T3C.cif +++ b/t/T3C.cif @@ -7,140 +7,200 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -T3C T3C 2-[[3-(1,4-diazepan-1-yl)phenyl]amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile NON-POLYMER 54 30 . +T3C T3C "2-[[3-(1,4-diazepan-1-yl)phenyl]amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile" NON-POLYMER 54 30 . data_comp_T3C loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -T3C C01 C CH3 0 51.168 -19.841 -9.625 -T3C N02 N NH1 0 50.447 -18.738 -10.231 -T3C C03 C CR5 0 51.106 -17.818 -11.058 -T3C N04 N NRD5 0 50.762 -17.479 -12.312 -T3C C05 C CR5 0 51.604 -16.548 -12.877 -T3C C06 C CH3 0 51.350 -16.075 -14.268 -T3C C07 C CR5 0 52.609 -16.149 -12.033 -T3C C08 C CR6 0 53.733 -15.222 -12.211 -T3C N09 N NRD6 0 54.958 -15.768 -12.308 -T3C C10 C CR6 0 56.036 -14.976 -12.477 -T3C N11 N NH1 0 57.246 -15.619 -12.567 -T3C C12 C CR6 0 57.585 -16.936 -12.143 -T3C C13 C CR16 0 58.578 -17.124 -11.186 -T3C C14 C CR16 0 58.887 -18.405 -10.759 -T3C C15 C CR16 0 58.208 -19.501 -11.267 -T3C C16 C CR6 0 57.199 -19.321 -12.242 -T3C N17 N N 0 56.498 -20.387 -12.749 -T3C C18 C CH2 0 57.155 -21.634 -13.160 -T3C C19 C CH2 0 56.851 -22.836 -12.263 -T3C C20 C CH2 0 55.831 -22.594 -11.152 -T3C N21 N NT1 0 54.456 -22.445 -11.646 -T3C C22 C CH2 0 54.281 -21.645 -12.863 -T3C C23 C CH2 0 55.042 -20.325 -12.886 -T3C C24 C CR16 0 56.898 -18.027 -12.666 -T3C N25 N NRD6 0 55.976 -13.625 -12.552 -T3C C26 C CR16 0 54.763 -13.067 -12.456 -T3C C27 C CR6 0 53.600 -13.825 -12.283 -T3C C28 C CSP 0 52.337 -13.147 -12.188 -T3C N29 N NSP 0 51.308 -12.642 -12.110 -T3C S30 S S2 0 52.470 -16.978 -10.594 -T3C H011 H H 0 51.703 -19.527 -8.882 -T3C H012 H H 0 51.755 -20.258 -10.272 -T3C H013 H H 0 50.549 -20.509 -9.296 -T3C H02 H H 0 49.591 -18.646 -10.079 -T3C H061 H H 0 52.023 -15.425 -14.522 -T3C H062 H H 0 50.473 -15.664 -14.316 -T3C H063 H H 0 51.385 -16.829 -14.879 -T3C H11 H H 0 57.891 -15.157 -12.935 -T3C H13 H H 0 59.041 -16.381 -10.835 -T3C H14 H H 0 59.567 -18.533 -10.112 -T3C H15 H H 0 58.427 -20.370 -10.973 -T3C H181 H H 0 56.869 -21.844 -14.072 -T3C H182 H H 0 58.123 -21.493 -13.181 -T3C H191 H H 0 57.691 -23.133 -11.859 -T3C H192 H H 0 56.528 -23.565 -12.832 -T3C H201 H H 0 56.081 -21.795 -10.643 -T3C H202 H H 0 55.859 -23.352 -10.532 -T3C H21 H H 0 54.124 -23.266 -11.801 -T3C H221 H H 0 53.326 -21.446 -12.962 -T3C H222 H H 0 54.538 -22.181 -13.643 -T3C H231 H H 0 54.838 -19.867 -13.731 -T3C H232 H H 0 54.691 -19.760 -12.163 -T3C H24 H H 0 56.219 -17.888 -13.307 -T3C H26 H H 0 54.689 -12.128 -12.505 +T3C C01 C01 C CH3 0 51.220 -19.962 -9.476 +T3C N02 N02 N NH1 0 50.711 -19.309 -10.664 +T3C C03 C03 C CR5 0 51.284 -18.261 -11.311 +T3C N04 N04 N N20 0 50.787 -17.738 -12.427 +T3C C05 C05 C CR5 0 51.520 -16.657 -12.880 +T3C C06 C06 C CH3 0 51.042 -16.058 -14.170 +T3C C07 C07 C CR5 0 52.666 -16.371 -12.170 +T3C C08 C08 C CR6 0 53.694 -15.342 -12.240 +T3C N09 N09 N N20 0 54.911 -15.855 -11.985 +T3C C10 C10 C CR6 0 55.974 -15.049 -12.001 +T3C N11 N11 N NH1 0 57.215 -15.616 -11.818 +T3C C12 C12 C CR6 0 57.670 -16.976 -11.786 +T3C C13 C13 C CR16 0 58.909 -17.244 -11.221 +T3C C14 C14 C CR16 0 59.372 -18.542 -11.181 +T3C C15 C15 C CR16 0 58.648 -19.583 -11.730 +T3C C16 C16 C CR6 0 57.387 -19.361 -12.351 +T3C N17 N17 N NH0 0 56.630 -20.399 -12.911 +T3C C18 C18 C CH2 0 57.093 -21.804 -12.982 +T3C C19 C19 C CH2 0 56.678 -22.686 -11.793 +T3C C20 C20 C CH2 0 55.396 -22.366 -11.032 +T3C N21 N21 N N31 0 54.271 -21.955 -11.896 +T3C C22 C22 C CH2 0 54.205 -20.539 -12.321 +T3C C23 C23 C CH2 0 55.248 -20.217 -13.401 +T3C C24 C24 C CR16 0 56.942 -18.020 -12.364 +T3C N25 N25 N N20 0 55.928 -13.711 -12.165 +T3C C26 C26 C CR16 0 54.729 -13.180 -12.347 +T3C C27 C27 C CR6 0 53.565 -13.950 -12.371 +T3C C28 C28 C CSP 0 52.298 -13.302 -12.565 +T3C N29 N29 N NSP 0 51.289 -12.788 -12.720 +T3C S30 S30 S S2 0 52.719 -17.435 -10.790 +T3C H011 H011 H H 0 52.175 -19.833 -9.403 +T3C H012 H012 H H 0 51.038 -20.912 -9.527 +T3C H013 H013 H H 0 50.783 -19.597 -8.693 +T3C H02 H02 H H 0 49.982 -19.620 -10.985 +T3C H061 H061 H H 0 51.417 -15.174 -14.282 +T3C H062 H062 H H 0 50.075 -15.999 -14.161 +T3C H063 H063 H H 0 51.322 -16.619 -14.909 +T3C H11 H11 H H 0 57.848 -15.015 -11.706 +T3C H13 H13 H H 0 59.411 -16.549 -10.831 +T3C H14 H14 H H 0 60.207 -18.722 -10.776 +T3C H15 H15 H H 0 59.005 -20.447 -11.683 +T3C H181 H181 H H 0 58.064 -21.824 -13.061 +T3C H182 H182 H H 0 56.742 -22.215 -13.798 +T3C H191 H191 H H 0 57.428 -22.672 -11.159 +T3C H192 H192 H H 0 56.617 -23.604 -12.135 +T3C H201 H201 H H 0 55.580 -21.658 -10.379 +T3C H202 H202 H H 0 55.125 -23.159 -10.526 +T3C H21 H21 H H 0 53.472 -22.162 -11.467 +T3C H221 H221 H H 0 54.350 -19.953 -11.546 +T3C H222 H222 H H 0 53.309 -20.351 -12.674 +T3C H231 H231 H H 0 55.091 -20.807 -14.167 +T3C H232 H232 H H 0 55.112 -19.306 -13.715 +T3C H24 H24 H H 0 56.128 -17.817 -12.756 +T3C H26 H26 H H 0 54.661 -12.247 -12.463 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +T3C C01 C(NC[5a]H)(H)3 +T3C N02 N(C[5a]N[5a]S[5a])(CH3)(H) +T3C C03 C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|C<4>} +T3C N04 N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<3>} +T3C C05 C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CH3){1|C<3>,1|N<2>,1|N<3>} +T3C C06 C(C[5a]C[5a]N[5a])(H)3 +T3C C07 C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]C)(S[5a]C[5a]){1|C<2>,1|N<3>,2|C<3>} +T3C C08 C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]C)(N[6a]C[6a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>,2|N<2>} +T3C N09 N[6a](C[6a]C[5a]C[6a])(C[6a]N[6a]N){1|C<2>,1|S<2>,2|C<3>} +T3C C10 C[6a](N[6a]C[6a])2(NC[6a]H){1|H<1>,2|C<3>} +T3C N11 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +T3C C12 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,1|H<1>,1|N<3>} +T3C C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +T3C C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|N<3>} +T3C C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +T3C C16 C[6a](C[6a]C[6a]H)2(NCC){1|C<3>,1|H<1>,1|N<3>} +T3C N17 N(C[6a]C[6a]2)(CCHH)2 +T3C C18 C(NC[6a]C)(CCHH)(H)2 +T3C C19 C(CHHN)2(H)2 +T3C C20 C(CCHH)(NCH)(H)2 +T3C N21 N(CCHH)2(H) +T3C C22 C(CHHN)(NCH)(H)2 +T3C C23 C(NC[6a]C)(CHHN)(H)2 +T3C C24 C[6a](C[6a]C[6a]N)2(H){1|C<3>,2|H<1>} +T3C N25 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){1|C<2>,1|C<3>} +T3C C26 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,1|N<2>,1|N<3>} +T3C C27 C[6a](C[6a]C[5a]N[6a])(C[6a]N[6a]H)(CN){1|S<2>,2|C<3>} +T3C C28 C(C[6a]C[6a]2)(N) +T3C N29 N(CC[6a]) +T3C S30 S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N){1|C<3>,1|C<4>,1|N<2>} +T3C H011 H(CHHN) +T3C H012 H(CHHN) +T3C H013 H(CHHN) +T3C H02 H(NC[5a]C) +T3C H061 H(CC[5a]HH) +T3C H062 H(CC[5a]HH) +T3C H063 H(CC[5a]HH) +T3C H11 H(NC[6a]2) +T3C H13 H(C[6a]C[6a]2) +T3C H14 H(C[6a]C[6a]2) +T3C H15 H(C[6a]C[6a]2) +T3C H181 H(CCHN) +T3C H182 H(CCHN) +T3C H191 H(CCCH) +T3C H192 H(CCCH) +T3C H201 H(CCHN) +T3C H202 H(CCHN) +T3C H21 H(NCC) +T3C H221 H(CCHN) +T3C H222 H(CCHN) +T3C H231 H(CCHN) +T3C H232 H(CCHN) +T3C H24 H(C[6a]C[6a]2) +T3C H26 H(C[6a]C[6a]N[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -T3C C01 N02 SINGLE n 1.450 0.0100 1.450 0.0100 -T3C N02 C03 SINGLE n 1.402 0.0200 1.402 0.0200 -T3C C03 N04 DOUBLE y 1.335 0.0145 1.335 0.0145 -T3C C03 S30 SINGLE y 1.695 0.0200 1.695 0.0200 -T3C N04 C05 SINGLE y 1.339 0.0200 1.339 0.0200 -T3C C05 C06 SINGLE n 1.491 0.0100 1.491 0.0100 -T3C C05 C07 DOUBLE y 1.358 0.0182 1.358 0.0182 -T3C C07 C08 SINGLE n 1.467 0.0108 1.467 0.0108 -T3C C07 S30 SINGLE y 1.695 0.0200 1.695 0.0200 -T3C C08 N09 DOUBLE y 1.344 0.0127 1.344 0.0127 -T3C C08 C27 SINGLE y 1.402 0.0100 1.402 0.0100 -T3C N09 C10 SINGLE y 1.342 0.0113 1.342 0.0113 -T3C C10 N11 SINGLE n 1.368 0.0100 1.368 0.0100 -T3C C10 N25 DOUBLE y 1.348 0.0100 1.348 0.0100 -T3C N11 C12 SINGLE n 1.421 0.0100 1.421 0.0100 -T3C C12 C13 DOUBLE y 1.389 0.0100 1.389 0.0100 -T3C C12 C24 SINGLE y 1.386 0.0100 1.386 0.0100 -T3C C13 C14 SINGLE y 1.383 0.0100 1.383 0.0100 -T3C C14 C15 DOUBLE y 1.383 0.0100 1.383 0.0100 -T3C C15 C16 SINGLE y 1.409 0.0111 1.409 0.0111 -T3C C16 N17 SINGLE n 1.367 0.0100 1.367 0.0100 -T3C C16 C24 DOUBLE y 1.389 0.0100 1.389 0.0100 -T3C N17 C18 SINGLE n 1.463 0.0100 1.463 0.0100 -T3C N17 C23 SINGLE n 1.457 0.0100 1.457 0.0100 -T3C C18 C19 SINGLE n 1.525 0.0125 1.525 0.0125 -T3C C19 C20 SINGLE n 1.512 0.0200 1.512 0.0200 -T3C C20 N21 SINGLE n 1.463 0.0111 1.463 0.0111 -T3C N21 C22 SINGLE n 1.462 0.0100 1.462 0.0100 -T3C C22 C23 SINGLE n 1.517 0.0145 1.517 0.0145 -T3C N25 C26 SINGLE y 1.333 0.0100 1.333 0.0100 -T3C C26 C27 DOUBLE y 1.393 0.0131 1.393 0.0131 -T3C C27 C28 SINGLE n 1.436 0.0100 1.436 0.0100 -T3C C28 N29 TRIPLE n 1.149 0.0200 1.149 0.0200 -T3C C01 H011 SINGLE n 1.089 0.0100 0.968 0.0200 -T3C C01 H012 SINGLE n 1.089 0.0100 0.968 0.0200 -T3C C01 H013 SINGLE n 1.089 0.0100 0.968 0.0200 -T3C N02 H02 SINGLE n 1.016 0.0100 0.875 0.0106 -T3C C06 H061 SINGLE n 1.089 0.0100 0.970 0.0153 -T3C C06 H062 SINGLE n 1.089 0.0100 0.970 0.0153 -T3C C06 H063 SINGLE n 1.089 0.0100 0.970 0.0153 -T3C N11 H11 SINGLE n 1.016 0.0100 0.874 0.0200 -T3C C13 H13 SINGLE n 1.082 0.0130 0.943 0.0178 -T3C C14 H14 SINGLE n 1.082 0.0130 0.947 0.0200 -T3C C15 H15 SINGLE n 1.082 0.0130 0.943 0.0178 -T3C C18 H181 SINGLE n 1.089 0.0100 0.979 0.0121 -T3C C18 H182 SINGLE n 1.089 0.0100 0.979 0.0121 -T3C C19 H191 SINGLE n 1.089 0.0100 0.979 0.0161 -T3C C19 H192 SINGLE n 1.089 0.0100 0.979 0.0161 -T3C C20 H201 SINGLE n 1.089 0.0100 0.980 0.0143 -T3C C20 H202 SINGLE n 1.089 0.0100 0.980 0.0143 -T3C N21 H21 SINGLE n 1.036 0.0160 0.899 0.0200 -T3C C22 H221 SINGLE n 1.089 0.0100 0.980 0.0143 -T3C C22 H222 SINGLE n 1.089 0.0100 0.980 0.0143 -T3C C23 H231 SINGLE n 1.089 0.0100 0.982 0.0119 -T3C C23 H232 SINGLE n 1.089 0.0100 0.982 0.0119 -T3C C24 H24 SINGLE n 1.082 0.0130 0.946 0.0200 -T3C C26 H26 SINGLE n 1.082 0.0130 0.943 0.0188 +T3C C01 N02 SINGLE n 1.445 0.0100 1.445 0.0100 +T3C N02 C03 SINGLE n 1.346 0.0140 1.346 0.0140 +T3C C03 N04 DOUBLE y 1.316 0.0200 1.316 0.0200 +T3C C03 S30 SINGLE y 1.736 0.0173 1.736 0.0173 +T3C N04 C05 SINGLE y 1.377 0.0107 1.377 0.0107 +T3C C05 C06 SINGLE n 1.500 0.0100 1.500 0.0100 +T3C C05 C07 DOUBLE y 1.375 0.0100 1.375 0.0100 +T3C C07 C08 SINGLE n 1.451 0.0100 1.451 0.0100 +T3C C07 S30 SINGLE y 1.745 0.0100 1.745 0.0100 +T3C C08 N09 DOUBLE y 1.348 0.0100 1.348 0.0100 +T3C C08 C27 SINGLE y 1.402 0.0109 1.402 0.0109 +T3C N09 C10 SINGLE y 1.335 0.0100 1.335 0.0100 +T3C C10 N11 SINGLE n 1.369 0.0100 1.369 0.0100 +T3C C10 N25 DOUBLE y 1.347 0.0100 1.347 0.0100 +T3C N11 C12 SINGLE n 1.424 0.0100 1.424 0.0100 +T3C C12 C13 DOUBLE y 1.390 0.0108 1.390 0.0108 +T3C C12 C24 SINGLE y 1.388 0.0160 1.388 0.0160 +T3C C13 C14 SINGLE y 1.382 0.0104 1.382 0.0104 +T3C C14 C15 DOUBLE y 1.382 0.0104 1.382 0.0104 +T3C C15 C16 SINGLE y 1.405 0.0126 1.405 0.0126 +T3C C16 N17 SINGLE n 1.369 0.0100 1.369 0.0100 +T3C C16 C24 DOUBLE y 1.402 0.0100 1.402 0.0100 +T3C N17 C18 SINGLE n 1.462 0.0100 1.462 0.0100 +T3C N17 C23 SINGLE n 1.459 0.0100 1.459 0.0100 +T3C C18 C19 SINGLE n 1.510 0.0200 1.510 0.0200 +T3C C19 C20 SINGLE n 1.518 0.0100 1.518 0.0100 +T3C C20 N21 SINGLE n 1.468 0.0100 1.468 0.0100 +T3C N21 C22 SINGLE n 1.463 0.0145 1.463 0.0145 +T3C C22 C23 SINGLE n 1.521 0.0199 1.521 0.0199 +T3C N25 C26 SINGLE y 1.322 0.0100 1.322 0.0100 +T3C C26 C27 DOUBLE y 1.393 0.0149 1.393 0.0149 +T3C C27 C28 SINGLE n 1.436 0.0100 1.436 0.0100 +T3C C28 N29 TRIPLE n 1.143 0.0104 1.143 0.0104 +T3C C01 H011 SINGLE n 1.092 0.0100 0.968 0.0191 +T3C C01 H012 SINGLE n 1.092 0.0100 0.968 0.0191 +T3C C01 H013 SINGLE n 1.092 0.0100 0.968 0.0191 +T3C N02 H02 SINGLE n 1.013 0.0120 0.855 0.0124 +T3C C06 H061 SINGLE n 1.092 0.0100 0.969 0.0140 +T3C C06 H062 SINGLE n 1.092 0.0100 0.969 0.0140 +T3C C06 H063 SINGLE n 1.092 0.0100 0.969 0.0140 +T3C N11 H11 SINGLE n 1.013 0.0120 0.876 0.0200 +T3C C13 H13 SINGLE n 1.085 0.0150 0.942 0.0189 +T3C C14 H14 SINGLE n 1.085 0.0150 0.945 0.0200 +T3C C15 H15 SINGLE n 1.085 0.0150 0.942 0.0189 +T3C C18 H181 SINGLE n 1.092 0.0100 0.978 0.0140 +T3C C18 H182 SINGLE n 1.092 0.0100 0.978 0.0140 +T3C C19 H191 SINGLE n 1.092 0.0100 0.982 0.0161 +T3C C19 H192 SINGLE n 1.092 0.0100 0.982 0.0161 +T3C C20 H201 SINGLE n 1.092 0.0100 0.979 0.0178 +T3C C20 H202 SINGLE n 1.092 0.0100 0.979 0.0178 +T3C N21 H21 SINGLE n 1.018 0.0520 0.927 0.0200 +T3C C22 H221 SINGLE n 1.092 0.0100 0.981 0.0146 +T3C C22 H222 SINGLE n 1.092 0.0100 0.981 0.0146 +T3C C23 H231 SINGLE n 1.092 0.0100 0.978 0.0140 +T3C C23 H232 SINGLE n 1.092 0.0100 0.978 0.0140 +T3C C24 H24 SINGLE n 1.085 0.0150 0.944 0.0200 +T3C C26 H26 SINGLE n 1.085 0.0150 0.943 0.0180 loop_ _chem_comp_angle.comp_id @@ -149,104 +209,104 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -T3C N02 C01 H011 110.837 2.49 -T3C N02 C01 H012 110.837 2.49 -T3C N02 C01 H013 110.837 2.49 -T3C H011 C01 H012 108.825 2.09 -T3C H011 C01 H013 108.825 2.09 -T3C H012 C01 H013 108.825 2.09 -T3C C01 N02 C03 120.999 2.32 -T3C C01 N02 H02 119.546 2.16 -T3C C03 N02 H02 119.455 2.44 -T3C N02 C03 N04 127.163 2.98 -T3C N02 C03 S30 124.915 3.00 -T3C N04 C03 S30 107.922 3.00 -T3C C03 N04 C05 107.030 1.65 -T3C N04 C05 C06 120.704 1.50 -T3C N04 C05 C07 109.203 1.50 -T3C C06 C05 C07 130.093 2.84 -T3C C05 C06 H061 109.591 1.50 -T3C C05 C06 H062 109.591 1.50 -T3C C05 C06 H063 109.591 1.50 -T3C H061 C06 H062 109.354 1.50 -T3C H061 C06 H063 109.354 1.50 -T3C H062 C06 H063 109.354 1.50 -T3C C05 C07 C08 130.995 3.00 -T3C C05 C07 S30 107.922 3.00 -T3C C08 C07 S30 121.083 3.00 -T3C C07 C08 N09 118.183 1.60 -T3C C07 C08 C27 122.095 1.64 -T3C N09 C08 C27 119.722 1.50 -T3C C08 N09 C10 117.863 1.50 -T3C N09 C10 N11 118.558 2.95 -T3C N09 C10 N25 123.823 1.50 -T3C N11 C10 N25 117.619 2.94 -T3C C10 N11 C12 129.384 1.99 -T3C C10 N11 H11 114.882 1.54 -T3C C12 N11 H11 115.734 1.50 -T3C N11 C12 C13 118.835 3.00 -T3C N11 C12 C24 120.864 1.96 -T3C C13 C12 C24 120.301 1.50 -T3C C12 C13 C14 120.173 1.50 -T3C C12 C13 H13 119.789 1.50 -T3C C14 C13 H13 120.039 1.50 -T3C C13 C14 C15 121.133 1.50 -T3C C13 C14 H14 119.433 1.50 -T3C C15 C14 H14 119.433 1.50 -T3C C14 C15 C16 120.387 1.50 -T3C C14 C15 H15 120.008 1.50 -T3C C16 C15 H15 119.605 1.50 -T3C C15 C16 N17 120.507 1.50 -T3C C15 C16 C24 119.082 1.50 -T3C N17 C16 C24 120.411 1.50 -T3C C16 N17 C18 121.772 1.50 -T3C C16 N17 C23 121.321 1.50 -T3C C18 N17 C23 116.907 1.50 -T3C N17 C18 C19 113.742 1.61 -T3C N17 C18 H181 108.504 1.50 -T3C N17 C18 H182 108.504 1.50 -T3C C19 C18 H181 108.916 1.50 -T3C C19 C18 H182 108.916 1.50 -T3C H181 C18 H182 107.869 1.50 -T3C C18 C19 C20 113.712 1.68 -T3C C18 C19 H191 108.442 1.77 -T3C C18 C19 H192 108.442 1.77 -T3C C20 C19 H191 108.958 1.50 -T3C C20 C19 H192 108.958 1.50 -T3C H191 C19 H192 107.594 1.73 -T3C C19 C20 N21 111.530 1.50 -T3C C19 C20 H201 109.350 1.50 -T3C C19 C20 H202 109.350 1.50 -T3C N21 C20 H201 109.338 1.50 -T3C N21 C20 H202 109.338 1.50 -T3C H201 C20 H202 107.877 1.50 -T3C C20 N21 C22 112.742 1.50 -T3C C20 N21 H21 108.180 3.00 -T3C C22 N21 H21 108.452 3.00 -T3C N21 C22 C23 113.402 1.73 -T3C N21 C22 H221 109.410 1.50 -T3C N21 C22 H222 109.410 1.50 -T3C C23 C22 H221 109.281 1.50 -T3C C23 C22 H222 109.281 1.50 -T3C H221 C22 H222 107.909 1.50 -T3C N17 C23 C22 113.499 1.96 -T3C N17 C23 H231 108.750 1.50 -T3C N17 C23 H232 108.750 1.50 -T3C C22 C23 H231 109.119 1.50 -T3C C22 C23 H232 109.119 1.50 -T3C H231 C23 H232 107.732 1.50 -T3C C12 C24 C16 118.924 1.76 -T3C C12 C24 H24 120.549 1.50 -T3C C16 C24 H24 120.527 1.50 -T3C C10 N25 C26 116.322 1.50 -T3C N25 C26 C27 122.711 1.50 -T3C N25 C26 H26 118.710 1.50 -T3C C27 C26 H26 118.579 1.50 -T3C C08 C27 C26 119.560 1.50 -T3C C08 C27 C28 122.582 1.50 -T3C C26 C27 C28 117.859 3.00 -T3C C27 C28 N29 177.968 1.50 -T3C C03 S30 C07 107.922 3.00 +T3C N02 C01 H011 109.471 1.50 +T3C N02 C01 H012 109.471 1.50 +T3C N02 C01 H013 109.471 1.50 +T3C H011 C01 H012 108.992 3.00 +T3C H011 C01 H013 108.992 3.00 +T3C H012 C01 H013 108.992 3.00 +T3C C01 N02 C03 121.495 2.42 +T3C C01 N02 H02 119.544 2.13 +T3C C03 N02 H02 118.960 1.50 +T3C N02 C03 N04 124.657 1.50 +T3C N02 C03 S30 122.407 2.17 +T3C N04 C03 S30 112.937 1.50 +T3C C03 N04 C05 109.721 1.50 +T3C N04 C05 C06 116.873 1.50 +T3C N04 C05 C07 115.229 1.50 +T3C C06 C05 C07 127.898 1.50 +T3C C05 C06 H061 109.455 1.50 +T3C C05 C06 H062 109.455 1.50 +T3C C05 C06 H063 109.455 1.50 +T3C H061 C06 H062 109.316 1.72 +T3C H061 C06 H063 109.316 1.72 +T3C H062 C06 H063 109.316 1.72 +T3C C05 C07 C08 132.369 1.50 +T3C C05 C07 S30 109.164 1.50 +T3C C08 C07 S30 118.467 2.77 +T3C C07 C08 N09 115.790 2.41 +T3C C07 C08 C27 124.582 1.92 +T3C N09 C08 C27 119.628 1.50 +T3C C08 N09 C10 116.766 1.50 +T3C N09 C10 N11 118.775 1.50 +T3C N09 C10 N25 125.875 1.50 +T3C N11 C10 N25 115.350 3.00 +T3C C10 N11 C12 129.169 3.00 +T3C C10 N11 H11 114.799 3.00 +T3C C12 N11 H11 116.032 3.00 +T3C N11 C12 C13 119.031 3.00 +T3C N11 C12 C24 120.573 3.00 +T3C C13 C12 C24 120.397 1.50 +T3C C12 C13 C14 120.057 1.50 +T3C C12 C13 H13 119.849 1.50 +T3C C14 C13 H13 120.094 1.50 +T3C C13 C14 C15 121.049 1.50 +T3C C13 C14 H14 119.475 1.50 +T3C C15 C14 H14 119.475 1.50 +T3C C14 C15 C16 120.405 1.50 +T3C C14 C15 H15 120.024 1.50 +T3C C16 C15 H15 119.572 1.50 +T3C C15 C16 N17 120.448 1.50 +T3C C15 C16 C24 119.237 1.50 +T3C N17 C16 C24 120.314 1.50 +T3C C16 N17 C18 121.436 2.13 +T3C C16 N17 C23 121.384 1.50 +T3C C18 N17 C23 117.181 1.53 +T3C N17 C18 C19 113.678 3.00 +T3C N17 C18 H181 108.760 1.50 +T3C N17 C18 H182 108.760 1.50 +T3C C19 C18 H181 108.906 1.50 +T3C C19 C18 H182 108.906 1.50 +T3C H181 C18 H182 107.917 1.50 +T3C C18 C19 C20 114.281 3.00 +T3C C18 C19 H191 108.453 3.00 +T3C C18 C19 H192 108.453 3.00 +T3C C20 C19 H191 108.968 1.50 +T3C C20 C19 H192 108.968 1.50 +T3C H191 C19 H192 107.601 2.35 +T3C C19 C20 N21 111.841 1.96 +T3C C19 C20 H201 109.341 1.50 +T3C C19 C20 H202 109.341 1.50 +T3C N21 C20 H201 109.162 1.50 +T3C N21 C20 H202 109.162 1.50 +T3C H201 C20 H202 107.932 1.94 +T3C C20 N21 C22 112.827 2.06 +T3C C20 N21 H21 109.705 3.00 +T3C C22 N21 H21 108.825 3.00 +T3C N21 C22 C23 112.131 3.00 +T3C N21 C22 H221 109.389 1.62 +T3C N21 C22 H222 109.389 1.62 +T3C C23 C22 H221 109.282 1.50 +T3C C23 C22 H222 109.282 1.50 +T3C H221 C22 H222 107.969 1.50 +T3C N17 C23 C22 112.540 1.50 +T3C N17 C23 H231 108.929 1.50 +T3C N17 C23 H232 108.929 1.50 +T3C C22 C23 H231 109.119 1.50 +T3C C22 C23 H232 109.119 1.50 +T3C H231 C23 H232 108.199 1.50 +T3C C12 C24 C16 118.855 3.00 +T3C C12 C24 H24 120.674 1.50 +T3C C16 C24 H24 120.471 1.50 +T3C C10 N25 C26 116.043 1.50 +T3C N25 C26 C27 122.162 1.50 +T3C N25 C26 H26 118.755 1.50 +T3C C27 C26 H26 119.083 1.50 +T3C C08 C27 C26 119.526 3.00 +T3C C08 C27 C28 121.020 1.50 +T3C C26 C27 C28 119.454 1.50 +T3C C27 C28 N29 180.000 3.00 +T3C C03 S30 C07 92.949 1.50 loop_ _chem_comp_tor.comp_id @@ -258,38 +318,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -T3C sp2_sp3_1 C03 N02 C01 H011 0.000 10.0 6 -T3C sp2_sp2_13 C13 C12 N11 C10 180.000 5.0 2 -T3C const_25 N11 C12 C13 C14 180.000 10.0 2 -T3C const_51 N11 C12 C24 C16 180.000 10.0 2 -T3C const_27 C12 C13 C14 C15 0.000 10.0 2 -T3C const_31 C13 C14 C15 C16 0.000 10.0 2 -T3C const_36 C14 C15 C16 N17 180.000 10.0 2 -T3C sp2_sp2_17 C15 C16 N17 C18 180.000 5.0 2 -T3C const_41 N17 C16 C24 C12 180.000 10.0 2 -T3C sp2_sp3_17 C23 N17 C18 C19 -60.000 10.0 6 -T3C sp2_sp3_23 C18 N17 C23 C22 -60.000 10.0 6 -T3C sp3_sp3_1 N17 C18 C19 C20 180.000 10.0 3 -T3C sp3_sp3_10 C18 C19 C20 N21 180.000 10.0 3 -T3C sp3_sp3_19 C19 C20 N21 C22 180.000 10.0 3 -T3C sp2_sp2_1 N04 C03 N02 C01 180.000 5.0 2 -T3C sp3_sp3_26 C23 C22 N21 C20 -60.000 10.0 3 -T3C sp3_sp3_31 N21 C22 C23 N17 180.000 10.0 3 -T3C const_17 C27 C26 N25 C10 0.000 10.0 2 -T3C const_20 N25 C26 C27 C28 180.000 10.0 2 -T3C other_tor_1 N29 C28 C27 C08 90.000 10.0 1 -T3C const_44 N02 C03 S30 C07 180.000 10.0 2 -T3C const_sp2_sp2_2 N02 C03 N04 C05 180.000 5.0 2 -T3C const_sp2_sp2_4 C06 C05 N04 C03 180.000 5.0 2 -T3C sp2_sp3_7 N04 C05 C06 H061 150.000 10.0 6 -T3C const_sp2_sp2_8 C06 C05 C07 C08 0.000 5.0 2 -T3C const_sp2_sp2_9 C05 C07 S30 C03 0.000 5.0 2 -T3C sp2_sp2_6 C05 C07 C08 N09 0.000 5.0 2 -T3C const_48 C07 C08 C27 C28 0.000 10.0 2 -T3C const_12 C07 C08 N09 C10 180.000 10.0 2 -T3C const_14 N11 C10 N09 C08 180.000 10.0 2 -T3C sp2_sp2_9 N09 C10 N11 C12 180.000 5.0 2 -T3C const_16 N11 C10 N25 C26 180.000 10.0 2 +T3C sp2_sp3_1 C03 N02 C01 H011 0.000 20.0 6 +T3C sp2_sp2_1 C13 C12 N11 C10 180.000 5.0 2 +T3C const_0 N11 C12 C13 C14 180.000 0.0 1 +T3C const_1 N11 C12 C24 C16 180.000 0.0 1 +T3C const_2 C12 C13 C14 C15 0.000 0.0 1 +T3C const_3 C13 C14 C15 C16 0.000 0.0 1 +T3C const_4 C14 C15 C16 N17 180.000 0.0 1 +T3C sp2_sp2_2 C15 C16 N17 C18 180.000 5.0 2 +T3C const_5 N17 C16 C24 C12 180.000 0.0 1 +T3C sp2_sp3_2 C23 N17 C18 C19 -60.000 20.0 6 +T3C sp2_sp3_3 C18 N17 C23 C22 -60.000 20.0 6 +T3C sp3_sp3_1 N17 C18 C19 C20 180.000 10.0 3 +T3C sp3_sp3_2 C18 C19 C20 N21 180.000 10.0 3 +T3C sp3_sp3_3 C19 C20 N21 C22 180.000 10.0 3 +T3C sp2_sp2_3 N04 C03 N02 C01 180.000 5.0 2 +T3C sp3_sp3_4 C23 C22 N21 C20 -60.000 10.0 3 +T3C sp3_sp3_5 N21 C22 C23 N17 180.000 10.0 3 +T3C const_6 C27 C26 N25 C10 0.000 0.0 1 +T3C const_7 N25 C26 C27 C28 180.000 0.0 1 +T3C const_8 N02 C03 S30 C07 180.000 0.0 1 +T3C const_9 N02 C03 N04 C05 180.000 0.0 1 +T3C const_10 C06 C05 N04 C03 180.000 0.0 1 +T3C sp2_sp3_4 N04 C05 C06 H061 150.000 20.0 6 +T3C const_11 C06 C05 C07 C08 0.000 0.0 1 +T3C const_12 C05 C07 S30 C03 0.000 0.0 1 +T3C sp2_sp2_4 C05 C07 C08 N09 0.000 5.0 2 +T3C const_13 C07 C08 C27 C28 0.000 0.0 1 +T3C const_14 C07 C08 N09 C10 180.000 0.0 1 +T3C const_15 N11 C10 N09 C08 180.000 0.0 1 +T3C sp2_sp2_5 N09 C10 N11 C12 180.000 5.0 2 +T3C const_16 N11 C10 N25 C26 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -349,26 +408,49 @@ T3C plan-6 C18 0.020 T3C plan-6 C23 0.020 T3C plan-6 N17 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +T3C ring-1 C12 YES +T3C ring-1 C13 YES +T3C ring-1 C14 YES +T3C ring-1 C15 YES +T3C ring-1 C16 YES +T3C ring-1 C24 YES +T3C ring-2 C08 YES +T3C ring-2 N09 YES +T3C ring-2 C10 YES +T3C ring-2 N25 YES +T3C ring-2 C26 YES +T3C ring-2 C27 YES +T3C ring-3 C03 YES +T3C ring-3 N04 YES +T3C ring-3 C05 YES +T3C ring-3 C07 YES +T3C ring-3 S30 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -T3C SMILES ACDLabs 12.01 N#Cc1c(nc(nc1)Nc3cccc(N2CCCNCC2)c3)c4sc(nc4C)NC -T3C InChI InChI 1.03 InChI=1S/C21H24N8S/c1-14-19(30-21(23-2)26-14)18-15(12-22)13-25-20(28-18)27-16-5-3-6-17(11-16)29-9-4-7-24-8-10-29/h3,5-6,11,13,24H,4,7-10H2,1-2H3,(H,23,26)(H,25,27,28) -T3C InChIKey InChI 1.03 BKOYUSKBPMSUBK-UHFFFAOYSA-N -T3C SMILES_CANONICAL CACTVS 3.385 CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)N4CCCNCC4)ncc2C#N -T3C SMILES CACTVS 3.385 CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)N4CCCNCC4)ncc2C#N -T3C SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)N4CCCNCC4)C#N -T3C SMILES "OpenEye OEToolkits" 1.9.2 Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)N4CCCNCC4)C#N +T3C SMILES ACDLabs 12.01 "N#Cc1c(nc(nc1)Nc3cccc(N2CCCNCC2)c3)c4sc(nc4C)NC" +T3C InChI InChI 1.03 "InChI=1S/C21H24N8S/c1-14-19(30-21(23-2)26-14)18-15(12-22)13-25-20(28-18)27-16-5-3-6-17(11-16)29-9-4-7-24-8-10-29/h3,5-6,11,13,24H,4,7-10H2,1-2H3,(H,23,26)(H,25,27,28)" +T3C InChIKey InChI 1.03 BKOYUSKBPMSUBK-UHFFFAOYSA-N +T3C SMILES_CANONICAL CACTVS 3.385 "CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)N4CCCNCC4)ncc2C#N" +T3C SMILES CACTVS 3.385 "CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)N4CCCNCC4)ncc2C#N" +T3C SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)N4CCCNCC4)C#N" +T3C SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)N4CCCNCC4)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -T3C acedrg 243 "dictionary generator" -T3C acedrg_database 11 "data source" -T3C rdkit 2017.03.2 "Chemoinformatics tool" -T3C refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +T3C acedrg 326 "dictionary generator" +T3C acedrg_database 12 "data source" +T3C rdkit 2023.03.3 "Chemoinformatics tool" +T3C servalcat 0.4.120 'optimization tool' diff --git a/t/T3E.cif b/t/T3E.cif index e49b58fd2..049e3c098 100644 --- a/t/T3E.cif +++ b/t/T3E.cif @@ -7,115 +7,163 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -T3E T3E 3-[[5-cyano-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide NON-POLYMER 42 27 . +T3E T3E "3-[[5-cyano-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide" NON-POLYMER 42 27 . data_comp_T3E loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -T3E C7A C CH3 0 51.320 -20.602 -11.663 -T3E N6A N NH1 0 50.620 -19.431 -12.156 -T3E C3A C CR5 0 51.314 -18.267 -12.521 -T3E N2A N NRD5 0 51.075 -17.515 -13.608 -T3E C1A C CR5 0 51.912 -16.428 -13.713 -T3E C8A C CH3 0 51.772 -15.495 -14.867 -T3E C5A C CR5 0 52.813 -16.339 -12.686 -T3E C4 C CR6 0 53.868 -15.355 -12.412 -T3E N3 N NRD6 0 55.150 -15.730 -12.611 -T3E C2 C CR6 0 56.138 -14.844 -12.361 -T3E N7 N NH1 0 57.436 -15.234 -12.567 -T3E C1B C CR6 0 58.047 -16.498 -12.395 -T3E C2B C CR16 0 59.029 -16.905 -13.296 -T3E C3B C CR6 0 59.631 -18.148 -13.130 -T3E S7B S S3 0 60.878 -18.671 -14.269 -T3E O8B O O 0 60.854 -20.103 -14.313 -T3E N9B N NT2 0 62.307 -18.244 -13.680 -T3E O1B O O 0 60.693 -17.944 -15.490 -T3E C4B C CR16 0 59.273 -18.986 -12.077 -T3E C5B C CR16 0 58.293 -18.563 -11.187 -T3E C6B C CR16 0 57.683 -17.330 -11.338 -T3E N1 N NRD6 0 55.938 -13.580 -11.918 -T3E C6 C CR16 0 54.672 -13.201 -11.718 -T3E C5 C CR6 0 53.594 -14.056 -11.951 -T3E C8 C CSP 0 52.265 -13.567 -11.709 -T3E N9 N NSP 0 51.209 -13.168 -11.485 -T3E S4A S S2 0 52.574 -17.615 -11.640 -T3E H7A1 H H 0 52.140 -20.740 -12.158 -T3E H7A2 H H 0 50.767 -21.391 -11.759 -T3E H7A3 H H 0 51.541 -20.493 -10.727 -T3E H6A H H 0 49.748 -19.450 -12.228 -T3E H8A1 H H 0 52.626 -15.073 -15.051 -T3E H8A2 H H 0 51.115 -14.812 -14.656 -T3E H8A3 H H 0 51.482 -15.988 -15.650 -T3E H7 H H 0 57.966 -14.599 -12.854 -T3E H2B H H 0 59.277 -16.336 -14.013 -T3E H9B1 H H 0 62.280 -18.035 -12.837 -T3E H9B2 H H 0 62.947 -18.781 -13.919 -T3E H4B H H 0 59.684 -19.824 -11.968 -T3E H5B H H 0 58.040 -19.123 -10.470 -T3E H6B H H 0 57.019 -17.054 -10.728 -T3E H6 H H 0 54.501 -12.326 -11.410 +T3E C7A C7A C CH3 0 -7.756 0.275 0.891 +T3E N6A N6A N NH1 0 -6.548 -0.453 1.225 +T3E C3A C3A C CR5 0 -5.333 -0.271 0.650 +T3E N2A N2A N N20 0 -5.035 0.609 -0.300 +T3E C1A C1A C CR5 0 -3.700 0.557 -0.656 +T3E C8A C8A C CH3 0 -3.291 1.506 -1.747 +T3E C5A C5A C CR5 0 -2.950 -0.436 -0.056 +T3E C4 C4 C CR6 0 -1.535 -0.790 -0.097 +T3E N3 N3 N N20 0 -0.693 0.234 -0.355 +T3E C2 C2 C CR6 0 0.622 -0.010 -0.380 +T3E N7 N7 N NH1 0 1.474 1.042 -0.629 +T3E C1B C1B C CR6 0 2.868 1.274 -0.474 +T3E C2B C2B C CR16 0 3.677 0.496 0.352 +T3E C3B C3B C CR6 0 5.037 0.770 0.455 +T3E S7B S7B S S3 0 6.029 -0.225 1.534 +T3E O8B O8B O O 0 7.300 0.404 1.686 +T3E N9B N9B N N32 0 6.286 -1.633 0.816 +T3E O1B O1B O O 0 5.254 -0.489 2.701 +T3E C4B C4B C CR16 0 5.617 1.790 -0.285 +T3E C5B C5B C CR16 0 4.812 2.546 -1.120 +T3E C6B C6B C CR16 0 3.458 2.292 -1.222 +T3E N1 N1 N N20 0 1.191 -1.229 -0.298 +T3E C6 C6 C CR16 0 0.379 -2.246 -0.083 +T3E C5 C5 C CR6 0 -0.998 -2.087 0.010 +T3E C8 C8 C CSP 0 -1.806 -3.254 0.229 +T3E N9 N9 N NSP 0 -2.436 -4.193 0.398 +T3E S4A S4A S S2 0 -3.971 -1.221 1.120 +T3E H7A1 H7A1 H H 0 -7.587 0.895 0.168 +T3E H7A2 H7A2 H H 0 -8.063 0.766 1.666 +T3E H7A3 H7A3 H H 0 -8.444 -0.349 0.618 +T3E H6A H6A H H 0 -6.613 -1.046 1.837 +T3E H8A1 H8A1 H H 0 -2.448 1.923 -1.518 +T3E H8A2 H8A2 H H 0 -3.967 2.193 -1.854 +T3E H8A3 H8A3 H H 0 -3.194 1.020 -2.579 +T3E H7 H7 H H 0 1.036 1.733 -0.953 +T3E H2B H2B H H 0 3.295 -0.191 0.864 +T3E H9B1 H9B1 H H 0 6.656 -1.560 0.043 +T3E H9B2 H9B2 H H 0 6.615 -2.230 1.341 +T3E H4B H4B H H 0 6.534 1.969 -0.221 +T3E H5B H5B H H 0 5.192 3.244 -1.626 +T3E H6B H6B H H 0 2.926 2.817 -1.796 +T3E H6 H6 H H 0 0.747 -3.110 0.003 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +T3E C7A C(NC[5a]H)(H)3 +T3E N6A N(C[5a]N[5a]S[5a])(CH3)(H) +T3E C3A C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|C<4>} +T3E N2A N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<3>} +T3E C1A C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CH3){1|C<3>,1|N<2>,1|N<3>} +T3E C8A C(C[5a]C[5a]N[5a])(H)3 +T3E C5A C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]C)(S[5a]C[5a]){1|C<2>,1|N<3>,2|C<3>} +T3E C4 C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]C)(N[6a]C[6a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>,2|N<2>} +T3E N3 N[6a](C[6a]C[5a]C[6a])(C[6a]N[6a]N){1|C<2>,1|S<2>,2|C<3>} +T3E C2 C[6a](N[6a]C[6a])2(NC[6a]H){1|H<1>,2|C<3>} +T3E N7 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +T3E C1B C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,1|H<1>,1|S<4>} +T3E C2B C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +T3E C3B C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>,1|N<3>} +T3E S7B S(C[6a]C[6a]2)(NHH)(O)2 +T3E O8B O(SC[6a]NO) +T3E N9B N(SC[6a]OO)(H)2 +T3E O1B O(SC[6a]NO) +T3E C4B C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +T3E C5B C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|N<3>,1|S<4>} +T3E C6B C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +T3E N1 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){1|C<2>,1|C<3>} +T3E C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,1|N<2>,1|N<3>} +T3E C5 C[6a](C[6a]C[5a]N[6a])(C[6a]N[6a]H)(CN){1|S<2>,2|C<3>} +T3E C8 C(C[6a]C[6a]2)(N) +T3E N9 N(CC[6a]) +T3E S4A S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N){1|C<3>,1|C<4>,1|N<2>} +T3E H7A1 H(CHHN) +T3E H7A2 H(CHHN) +T3E H7A3 H(CHHN) +T3E H6A H(NC[5a]C) +T3E H8A1 H(CC[5a]HH) +T3E H8A2 H(CC[5a]HH) +T3E H8A3 H(CC[5a]HH) +T3E H7 H(NC[6a]2) +T3E H2B H(C[6a]C[6a]2) +T3E H9B1 H(NHS) +T3E H9B2 H(NHS) +T3E H4B H(C[6a]C[6a]2) +T3E H5B H(C[6a]C[6a]2) +T3E H6B H(C[6a]C[6a]2) +T3E H6 H(C[6a]C[6a]N[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -T3E C7A N6A SINGLE n 1.450 0.0100 1.450 0.0100 -T3E N6A C3A SINGLE n 1.402 0.0200 1.402 0.0200 -T3E C3A N2A DOUBLE y 1.335 0.0145 1.335 0.0145 -T3E C3A S4A SINGLE y 1.695 0.0200 1.695 0.0200 -T3E N2A C1A SINGLE y 1.339 0.0200 1.339 0.0200 -T3E C1A C8A SINGLE n 1.491 0.0100 1.491 0.0100 -T3E C1A C5A DOUBLE y 1.358 0.0182 1.358 0.0182 -T3E C5A C4 SINGLE n 1.467 0.0108 1.467 0.0108 -T3E C5A S4A SINGLE y 1.695 0.0200 1.695 0.0200 -T3E C4 N3 DOUBLE y 1.344 0.0127 1.344 0.0127 -T3E C4 C5 SINGLE y 1.402 0.0100 1.402 0.0100 -T3E N3 C2 SINGLE y 1.342 0.0113 1.342 0.0113 -T3E C2 N7 SINGLE n 1.368 0.0100 1.368 0.0100 -T3E C2 N1 DOUBLE y 1.348 0.0100 1.348 0.0100 -T3E N7 C1B SINGLE n 1.413 0.0102 1.413 0.0102 -T3E C1B C2B DOUBLE y 1.390 0.0100 1.390 0.0100 -T3E C1B C6B SINGLE y 1.389 0.0100 1.389 0.0100 -T3E C2B C3B SINGLE y 1.386 0.0100 1.386 0.0100 -T3E C3B S7B SINGLE n 1.766 0.0100 1.766 0.0100 -T3E C3B C4B DOUBLE y 1.387 0.0124 1.387 0.0124 -T3E S7B O8B DOUBLE n 1.433 0.0100 1.433 0.0100 -T3E S7B N9B SINGLE n 1.603 0.0110 1.603 0.0110 -T3E S7B O1B DOUBLE n 1.433 0.0100 1.433 0.0100 -T3E C4B C5B SINGLE y 1.386 0.0100 1.386 0.0100 -T3E C5B C6B DOUBLE y 1.380 0.0100 1.380 0.0100 -T3E N1 C6 SINGLE y 1.333 0.0100 1.333 0.0100 -T3E C6 C5 DOUBLE y 1.393 0.0131 1.393 0.0131 -T3E C5 C8 SINGLE n 1.436 0.0100 1.436 0.0100 -T3E C8 N9 TRIPLE n 1.149 0.0200 1.149 0.0200 -T3E C7A H7A1 SINGLE n 1.089 0.0100 0.968 0.0200 -T3E C7A H7A2 SINGLE n 1.089 0.0100 0.968 0.0200 -T3E C7A H7A3 SINGLE n 1.089 0.0100 0.968 0.0200 -T3E N6A H6A SINGLE n 1.016 0.0100 0.875 0.0106 -T3E C8A H8A1 SINGLE n 1.089 0.0100 0.970 0.0153 -T3E C8A H8A2 SINGLE n 1.089 0.0100 0.970 0.0153 -T3E C8A H8A3 SINGLE n 1.089 0.0100 0.970 0.0153 -T3E N7 H7 SINGLE n 1.016 0.0100 0.874 0.0200 -T3E C2B H2B SINGLE n 1.082 0.0130 0.949 0.0200 -T3E N9B H9B1 SINGLE n 1.036 0.0160 0.869 0.0200 -T3E N9B H9B2 SINGLE n 1.036 0.0160 0.869 0.0200 -T3E C4B H4B SINGLE n 1.082 0.0130 0.940 0.0163 -T3E C5B H5B SINGLE n 1.082 0.0130 0.944 0.0168 -T3E C6B H6B SINGLE n 1.082 0.0130 0.943 0.0178 -T3E C6 H6 SINGLE n 1.082 0.0130 0.943 0.0188 +T3E C7A N6A SINGLE n 1.445 0.0100 1.445 0.0100 +T3E N6A C3A SINGLE n 1.346 0.0140 1.346 0.0140 +T3E C3A N2A DOUBLE y 1.316 0.0200 1.316 0.0200 +T3E C3A S4A SINGLE y 1.736 0.0173 1.736 0.0173 +T3E N2A C1A SINGLE y 1.377 0.0107 1.377 0.0107 +T3E C1A C8A SINGLE n 1.500 0.0100 1.500 0.0100 +T3E C1A C5A DOUBLE y 1.375 0.0100 1.375 0.0100 +T3E C5A C4 SINGLE n 1.451 0.0100 1.451 0.0100 +T3E C5A S4A SINGLE y 1.745 0.0100 1.745 0.0100 +T3E C4 N3 DOUBLE y 1.348 0.0100 1.348 0.0100 +T3E C4 C5 SINGLE y 1.402 0.0109 1.402 0.0109 +T3E N3 C2 SINGLE y 1.335 0.0100 1.335 0.0100 +T3E C2 N7 SINGLE n 1.369 0.0100 1.369 0.0100 +T3E C2 N1 DOUBLE y 1.347 0.0100 1.347 0.0100 +T3E N7 C1B SINGLE n 1.414 0.0100 1.414 0.0100 +T3E C1B C2B DOUBLE y 1.390 0.0100 1.390 0.0100 +T3E C1B C6B SINGLE y 1.390 0.0108 1.390 0.0108 +T3E C2B C3B SINGLE y 1.392 0.0100 1.392 0.0100 +T3E C3B S7B SINGLE n 1.767 0.0100 1.767 0.0100 +T3E C3B C4B DOUBLE y 1.387 0.0100 1.387 0.0100 +T3E S7B O8B DOUBLE n 1.426 0.0100 1.426 0.0100 +T3E S7B N9B SINGLE n 1.602 0.0108 1.602 0.0108 +T3E S7B O1B DOUBLE n 1.426 0.0100 1.426 0.0100 +T3E C4B C5B SINGLE y 1.386 0.0100 1.386 0.0100 +T3E C5B C6B DOUBLE y 1.381 0.0100 1.381 0.0100 +T3E N1 C6 SINGLE y 1.322 0.0100 1.322 0.0100 +T3E C6 C5 DOUBLE y 1.393 0.0149 1.393 0.0149 +T3E C5 C8 SINGLE n 1.436 0.0100 1.436 0.0100 +T3E C8 N9 TRIPLE n 1.143 0.0104 1.143 0.0104 +T3E C7A H7A1 SINGLE n 1.092 0.0100 0.968 0.0191 +T3E C7A H7A2 SINGLE n 1.092 0.0100 0.968 0.0191 +T3E C7A H7A3 SINGLE n 1.092 0.0100 0.968 0.0191 +T3E N6A H6A SINGLE n 1.013 0.0120 0.855 0.0124 +T3E C8A H8A1 SINGLE n 1.092 0.0100 0.969 0.0140 +T3E C8A H8A2 SINGLE n 1.092 0.0100 0.969 0.0140 +T3E C8A H8A3 SINGLE n 1.092 0.0100 0.969 0.0140 +T3E N7 H7 SINGLE n 1.013 0.0120 0.876 0.0200 +T3E C2B H2B SINGLE n 1.085 0.0150 0.939 0.0108 +T3E N9B H9B1 SINGLE n 1.018 0.0520 0.860 0.0200 +T3E N9B H9B2 SINGLE n 1.018 0.0520 0.860 0.0200 +T3E C4B H4B SINGLE n 1.085 0.0150 0.937 0.0168 +T3E C5B H5B SINGLE n 1.085 0.0150 0.942 0.0160 +T3E C6B H6B SINGLE n 1.085 0.0150 0.942 0.0189 +T3E C6 H6 SINGLE n 1.085 0.0150 0.943 0.0180 loop_ _chem_comp_angle.comp_id @@ -124,77 +172,77 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -T3E N6A C7A H7A1 110.837 2.49 -T3E N6A C7A H7A2 110.837 2.49 -T3E N6A C7A H7A3 110.837 2.49 -T3E H7A1 C7A H7A2 108.825 2.09 -T3E H7A1 C7A H7A3 108.825 2.09 -T3E H7A2 C7A H7A3 108.825 2.09 -T3E C7A N6A C3A 120.999 2.32 -T3E C7A N6A H6A 119.546 2.16 -T3E C3A N6A H6A 119.455 2.44 -T3E N6A C3A N2A 127.163 2.98 -T3E N6A C3A S4A 124.915 3.00 -T3E N2A C3A S4A 107.922 3.00 -T3E C3A N2A C1A 107.030 1.65 -T3E N2A C1A C8A 120.704 1.50 -T3E N2A C1A C5A 109.203 1.50 -T3E C8A C1A C5A 130.093 2.84 -T3E C1A C8A H8A1 109.591 1.50 -T3E C1A C8A H8A2 109.591 1.50 -T3E C1A C8A H8A3 109.591 1.50 -T3E H8A1 C8A H8A2 109.354 1.50 -T3E H8A1 C8A H8A3 109.354 1.50 -T3E H8A2 C8A H8A3 109.354 1.50 -T3E C1A C5A C4 130.995 3.00 -T3E C1A C5A S4A 107.922 3.00 -T3E C4 C5A S4A 121.083 3.00 -T3E C5A C4 N3 118.183 1.60 -T3E C5A C4 C5 122.095 1.64 -T3E N3 C4 C5 119.722 1.50 -T3E C4 N3 C2 117.863 1.50 -T3E N3 C2 N7 118.558 2.95 -T3E N3 C2 N1 123.823 1.50 -T3E N7 C2 N1 117.619 2.94 -T3E C2 N7 C1B 129.384 1.99 -T3E C2 N7 H7 114.882 1.54 -T3E C1B N7 H7 115.734 1.50 -T3E N7 C1B C2B 120.338 2.70 -T3E N7 C1B C6B 119.544 3.00 -T3E C2B C1B C6B 120.118 2.01 -T3E C1B C2B C3B 119.071 1.58 -T3E C1B C2B H2B 120.131 1.50 -T3E C3B C2B H2B 120.798 1.50 -T3E C2B C3B S7B 119.113 1.50 -T3E C2B C3B C4B 121.594 1.50 -T3E S7B C3B C4B 119.293 1.50 -T3E C3B S7B O8B 107.472 1.50 -T3E C3B S7B N9B 108.480 1.50 -T3E C3B S7B O1B 107.472 1.50 -T3E O8B S7B N9B 107.154 1.50 -T3E O8B S7B O1B 118.954 1.50 -T3E N9B S7B O1B 107.154 1.50 -T3E S7B N9B H9B1 113.070 3.00 -T3E S7B N9B H9B2 113.070 3.00 -T3E H9B1 N9B H9B2 115.993 3.00 -T3E C3B C4B C5B 118.763 1.50 -T3E C3B C4B H4B 120.628 1.50 -T3E C5B C4B H4B 120.609 1.50 -T3E C4B C5B C6B 120.611 1.50 -T3E C4B C5B H5B 119.735 1.50 -T3E C6B C5B H5B 119.654 1.50 -T3E C1B C6B C5B 119.842 1.50 -T3E C1B C6B H6B 119.954 1.50 -T3E C5B C6B H6B 120.204 1.50 -T3E C2 N1 C6 116.322 1.50 -T3E N1 C6 C5 122.711 1.50 -T3E N1 C6 H6 118.710 1.50 -T3E C5 C6 H6 118.579 1.50 -T3E C4 C5 C6 119.560 1.50 -T3E C4 C5 C8 122.582 1.50 -T3E C6 C5 C8 117.859 3.00 -T3E C5 C8 N9 177.968 1.50 -T3E C3A S4A C5A 107.922 3.00 +T3E N6A C7A H7A1 109.471 1.50 +T3E N6A C7A H7A2 109.471 1.50 +T3E N6A C7A H7A3 109.471 1.50 +T3E H7A1 C7A H7A2 108.992 3.00 +T3E H7A1 C7A H7A3 108.992 3.00 +T3E H7A2 C7A H7A3 108.992 3.00 +T3E C7A N6A C3A 121.495 2.42 +T3E C7A N6A H6A 119.544 2.13 +T3E C3A N6A H6A 118.960 1.50 +T3E N6A C3A N2A 124.657 1.50 +T3E N6A C3A S4A 122.407 2.17 +T3E N2A C3A S4A 112.937 1.50 +T3E C3A N2A C1A 109.721 1.50 +T3E N2A C1A C8A 116.873 1.50 +T3E N2A C1A C5A 115.229 1.50 +T3E C8A C1A C5A 127.898 1.50 +T3E C1A C8A H8A1 109.455 1.50 +T3E C1A C8A H8A2 109.455 1.50 +T3E C1A C8A H8A3 109.455 1.50 +T3E H8A1 C8A H8A2 109.316 1.72 +T3E H8A1 C8A H8A3 109.316 1.72 +T3E H8A2 C8A H8A3 109.316 1.72 +T3E C1A C5A C4 132.369 1.50 +T3E C1A C5A S4A 109.164 1.50 +T3E C4 C5A S4A 118.467 2.77 +T3E C5A C4 N3 115.790 2.41 +T3E C5A C4 C5 124.582 1.92 +T3E N3 C4 C5 119.628 1.50 +T3E C4 N3 C2 116.766 1.50 +T3E N3 C2 N7 118.775 1.50 +T3E N3 C2 N1 125.875 1.50 +T3E N7 C2 N1 115.350 3.00 +T3E C2 N7 C1B 129.169 3.00 +T3E C2 N7 H7 114.799 3.00 +T3E C1B N7 H7 116.032 3.00 +T3E N7 C1B C2B 120.328 3.00 +T3E N7 C1B C6B 119.638 3.00 +T3E C2B C1B C6B 120.034 3.00 +T3E C1B C2B C3B 119.020 2.08 +T3E C1B C2B H2B 120.077 1.50 +T3E C3B C2B H2B 120.902 1.50 +T3E C2B C3B S7B 119.312 1.50 +T3E C2B C3B C4B 121.453 1.50 +T3E S7B C3B C4B 119.235 1.50 +T3E C3B S7B O8B 107.403 1.50 +T3E C3B S7B N9B 108.409 1.50 +T3E C3B S7B O1B 107.403 1.50 +T3E O8B S7B N9B 107.150 1.50 +T3E O8B S7B O1B 119.006 1.50 +T3E N9B S7B O1B 107.150 1.50 +T3E S7B N9B H9B1 113.417 3.00 +T3E S7B N9B H9B2 113.417 3.00 +T3E H9B1 N9B H9B2 116.246 3.00 +T3E C3B C4B C5B 118.923 1.50 +T3E C3B C4B H4B 120.538 1.50 +T3E C5B C4B H4B 120.538 1.50 +T3E C4B C5B C6B 120.687 1.50 +T3E C4B C5B H5B 119.707 1.50 +T3E C6B C5B H5B 119.606 1.50 +T3E C1B C6B C5B 119.882 1.50 +T3E C1B C6B H6B 119.936 1.50 +T3E C5B C6B H6B 120.182 1.50 +T3E C2 N1 C6 116.043 1.50 +T3E N1 C6 C5 122.162 1.50 +T3E N1 C6 H6 118.755 1.50 +T3E C5 C6 H6 119.083 1.50 +T3E C4 C5 C6 119.526 3.00 +T3E C4 C5 C8 121.020 1.50 +T3E C6 C5 C8 119.454 1.50 +T3E C5 C8 N9 180.000 3.00 +T3E C3A S4A C5A 92.949 1.50 loop_ _chem_comp_tor.comp_id @@ -206,32 +254,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -T3E sp2_sp3_1 C3A N6A C7A H7A1 0.000 10.0 6 -T3E sp2_sp2_13 C2B C1B N7 C2 180.000 5.0 2 -T3E const_13 N7 C1B C2B C3B 180.000 10.0 2 -T3E const_51 N7 C1B C6B C5B 180.000 10.0 2 -T3E const_16 C1B C2B C3B S7B 180.000 10.0 2 -T3E sp2_sp3_13 C2B C3B S7B O8B 150.000 10.0 6 -T3E const_21 S7B C3B C4B C5B 180.000 10.0 2 -T3E sp3_sp3_2 H9B1 N9B S7B O8B -60.000 10.0 3 -T3E const_23 C3B C4B C5B C6B 0.000 10.0 2 -T3E const_27 C4B C5B C6B C1B 0.000 10.0 2 -T3E sp2_sp2_1 N2A C3A N6A C7A 180.000 5.0 2 -T3E const_37 C5 C6 N1 C2 0.000 10.0 2 -T3E const_41 C8 C5 C6 N1 180.000 10.0 2 -T3E other_tor_1 N9 C8 C5 C4 90.000 10.0 1 -T3E const_44 N6A C3A S4A C5A 180.000 10.0 2 -T3E const_sp2_sp2_2 N6A C3A N2A C1A 180.000 5.0 2 -T3E const_sp2_sp2_4 C8A C1A N2A C3A 180.000 5.0 2 -T3E sp2_sp3_7 N2A C1A C8A H8A1 150.000 10.0 6 -T3E const_sp2_sp2_8 C8A C1A C5A C4 0.000 5.0 2 -T3E const_sp2_sp2_9 C1A C5A S4A C3A 0.000 5.0 2 -T3E sp2_sp2_7 N3 C4 C5A C1A 0.000 5.0 2 -T3E const_48 C5A C4 C5 C8 0.000 10.0 2 -T3E const_32 C5A C4 N3 C2 180.000 10.0 2 -T3E const_34 N7 C2 N3 C4 180.000 10.0 2 -T3E sp2_sp2_9 N3 C2 N7 C1B 180.000 5.0 2 -T3E const_36 N7 C2 N1 C6 180.000 10.0 2 +T3E sp2_sp3_1 C3A N6A C7A H7A1 0.000 20.0 6 +T3E sp2_sp2_1 C2B C1B N7 C2 180.000 5.0 2 +T3E const_0 N7 C1B C2B C3B 180.000 0.0 1 +T3E const_1 N7 C1B C6B C5B 180.000 0.0 1 +T3E const_2 C1B C2B C3B S7B 180.000 0.0 1 +T3E sp2_sp3_2 C2B C3B S7B O8B 150.000 20.0 6 +T3E const_3 S7B C3B C4B C5B 180.000 0.0 1 +T3E sp3_sp3_1 H9B1 N9B S7B O8B -60.000 10.0 3 +T3E const_4 C3B C4B C5B C6B 0.000 0.0 1 +T3E const_5 C4B C5B C6B C1B 0.000 0.0 1 +T3E sp2_sp2_2 N2A C3A N6A C7A 180.000 5.0 2 +T3E const_6 C5 C6 N1 C2 0.000 0.0 1 +T3E const_7 C8 C5 C6 N1 180.000 0.0 1 +T3E const_8 N6A C3A S4A C5A 180.000 0.0 1 +T3E const_9 N6A C3A N2A C1A 180.000 0.0 1 +T3E const_10 C8A C1A N2A C3A 180.000 0.0 1 +T3E sp2_sp3_3 N2A C1A C8A H8A1 150.000 20.0 6 +T3E const_11 C8A C1A C5A C4 0.000 0.0 1 +T3E const_12 C1A C5A S4A C3A 0.000 0.0 1 +T3E sp2_sp2_3 N3 C4 C5A C1A 0.000 5.0 2 +T3E const_13 C5A C4 C5 C8 0.000 0.0 1 +T3E const_14 C5A C4 N3 C2 180.000 0.0 1 +T3E const_15 N7 C2 N3 C4 180.000 0.0 1 +T3E sp2_sp2_4 N3 C2 N7 C1B 180.000 5.0 2 +T3E const_16 N7 C2 N1 C6 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -258,21 +305,21 @@ T3E plan-1 H2B 0.020 T3E plan-1 H4B 0.020 T3E plan-1 H5B 0.020 T3E plan-1 H6B 0.020 -T3E plan-1 N7 0.020 +T3E plan-1 N7 0.020 T3E plan-1 S7B 0.020 -T3E plan-2 C2 0.020 -T3E plan-2 C4 0.020 -T3E plan-2 C5 0.020 +T3E plan-2 C2 0.020 +T3E plan-2 C4 0.020 +T3E plan-2 C5 0.020 T3E plan-2 C5A 0.020 -T3E plan-2 C6 0.020 -T3E plan-2 C8 0.020 -T3E plan-2 H6 0.020 -T3E plan-2 N1 0.020 -T3E plan-2 N3 0.020 -T3E plan-2 N7 0.020 +T3E plan-2 C6 0.020 +T3E plan-2 C8 0.020 +T3E plan-2 H6 0.020 +T3E plan-2 N1 0.020 +T3E plan-2 N3 0.020 +T3E plan-2 N7 0.020 T3E plan-3 C1A 0.020 T3E plan-3 C3A 0.020 -T3E plan-3 C4 0.020 +T3E plan-3 C4 0.020 T3E plan-3 C5A 0.020 T3E plan-3 C8A 0.020 T3E plan-3 N2A 0.020 @@ -283,9 +330,32 @@ T3E plan-4 C7A 0.020 T3E plan-4 H6A 0.020 T3E plan-4 N6A 0.020 T3E plan-5 C1B 0.020 -T3E plan-5 C2 0.020 -T3E plan-5 H7 0.020 -T3E plan-5 N7 0.020 +T3E plan-5 C2 0.020 +T3E plan-5 H7 0.020 +T3E plan-5 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +T3E ring-1 C1B YES +T3E ring-1 C2B YES +T3E ring-1 C3B YES +T3E ring-1 C4B YES +T3E ring-1 C5B YES +T3E ring-1 C6B YES +T3E ring-2 C4 YES +T3E ring-2 N3 YES +T3E ring-2 C2 YES +T3E ring-2 N1 YES +T3E ring-2 C6 YES +T3E ring-2 C5 YES +T3E ring-3 C3A YES +T3E ring-3 N2A YES +T3E ring-3 C1A YES +T3E ring-3 C5A YES +T3E ring-3 S4A YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -293,20 +363,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -T3E SMILES ACDLabs 12.01 O=S(=O)(N)c1cccc(c1)Nc2ncc(C#N)c(n2)c3sc(nc3C)NC -T3E InChI InChI 1.03 InChI=1S/C16H15N7O2S2/c1-9-14(26-16(19-2)21-9)13-10(7-17)8-20-15(23-13)22-11-4-3-5-12(6-11)27(18,24)25/h3-6,8H,1-2H3,(H,19,21)(H2,18,24,25)(H,20,22,23) -T3E InChIKey InChI 1.03 SGOFFNQMBSXTRU-UHFFFAOYSA-N -T3E SMILES_CANONICAL CACTVS 3.385 CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)[S](N)(=O)=O)ncc2C#N -T3E SMILES CACTVS 3.385 CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)[S](N)(=O)=O)ncc2C#N -T3E SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)S(=O)(=O)N)C#N -T3E SMILES "OpenEye OEToolkits" 1.9.2 Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)S(=O)(=O)N)C#N +T3E SMILES ACDLabs 12.01 "O=S(=O)(N)c1cccc(c1)Nc2ncc(C#N)c(n2)c3sc(nc3C)NC" +T3E InChI InChI 1.03 "InChI=1S/C16H15N7O2S2/c1-9-14(26-16(19-2)21-9)13-10(7-17)8-20-15(23-13)22-11-4-3-5-12(6-11)27(18,24)25/h3-6,8H,1-2H3,(H,19,21)(H2,18,24,25)(H,20,22,23)" +T3E InChIKey InChI 1.03 SGOFFNQMBSXTRU-UHFFFAOYSA-N +T3E SMILES_CANONICAL CACTVS 3.385 "CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)[S](N)(=O)=O)ncc2C#N" +T3E SMILES CACTVS 3.385 "CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)[S](N)(=O)=O)ncc2C#N" +T3E SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)S(=O)(=O)N)C#N" +T3E SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)S(=O)(=O)N)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -T3E acedrg 243 "dictionary generator" -T3E acedrg_database 11 "data source" -T3E rdkit 2017.03.2 "Chemoinformatics tool" -T3E refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +T3E acedrg 326 "dictionary generator" +T3E acedrg_database 12 "data source" +T3E rdkit 2023.03.3 "Chemoinformatics tool" +T3E servalcat 0.4.120 'optimization tool' diff --git a/t/T4D.cif b/t/T4D.cif index 2299e2548..3e74efcc7 100644 --- a/t/T4D.cif +++ b/t/T4D.cif @@ -7,100 +7,141 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -T4D T4D 2-[(4-acetylpiperazin-1-yl)sulfonyl]benzonitrile NON-POLYMER 35 20 . +T4D T4D "2-[(4-acetylpiperazin-1-yl)sulfonyl]benzonitrile" NON-POLYMER 35 20 . data_comp_T4D loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -T4D N1 N NT 0 7.562 -2.599 23.549 -T4D C4 C CH2 0 6.625 -3.711 23.296 -T4D C5 C CH2 0 6.991 -4.397 22.004 -T4D C6 C CR6 0 7.880 -3.262 26.230 -T4D C7 C CR16 0 6.954 -3.522 27.244 -T4D C8 C CR16 0 7.181 -4.532 28.167 -T4D C10 C CR16 0 9.263 -5.063 27.109 -T4D N N NR6 0 6.963 -3.433 20.898 -T4D C C CH3 0 6.188 -2.506 18.740 -T4D O O O 0 5.367 -4.491 19.714 -T4D C1 C C 0 6.146 -3.549 19.821 -T4D C11 C CR6 0 9.049 -4.051 26.172 -T4D C12 C CSP 0 10.043 -3.832 25.151 -T4D C2 C CH2 0 7.928 -2.357 21.148 -T4D C3 C CH2 0 7.584 -1.639 22.429 -T4D C9 C CR16 0 8.327 -5.297 28.101 -T4D N2 N NSP 0 10.862 -3.657 24.365 -T4D O1 O O 0 8.658 -1.047 25.130 -T4D O2 O O 0 6.235 -1.475 25.279 -T4D S S S3 0 7.561 -1.961 25.061 -T4D H6 H H 0 6.660 -4.358 24.028 -T4D H7 H H 0 5.711 -3.366 23.238 -T4D H8 H H 0 6.371 -5.126 21.839 -T4D H9 H H 0 7.884 -4.773 22.080 -T4D H10 H H 0 6.164 -3.008 27.306 -T4D H11 H H 0 6.549 -4.695 28.843 -T4D H13 H H 0 10.043 -5.587 27.067 -T4D H H H 0 5.969 -1.640 19.113 -T4D H14 H H 0 5.546 -2.727 18.049 -T4D H1 H H 0 7.074 -2.474 18.352 -T4D H2 H H 0 7.935 -1.720 20.415 -T4D H3 H H 0 8.820 -2.736 21.223 -T4D H4 H H 0 8.245 -0.939 22.597 -T4D H5 H H 0 6.707 -1.213 22.342 -T4D H12 H H 0 8.474 -5.983 28.734 +T4D N1 N1 N N30 0 7.521 -2.531 23.600 +T4D C4 C1 C CH2 0 6.654 -3.703 23.328 +T4D C5 C2 C CH2 0 7.060 -4.335 22.015 +T4D C6 C3 C CR6 0 7.924 -3.300 26.266 +T4D C7 C4 C CR16 0 7.047 -3.573 27.319 +T4D C8 C5 C CR16 0 7.303 -4.603 28.193 +T4D C10 C6 C CR16 0 9.310 -5.143 27.028 +T4D N N2 N NH0 0 7.002 -3.343 20.919 +T4D C C7 C CH3 0 6.205 -2.573 18.669 +T4D O O1 O O 0 5.495 -4.539 19.740 +T4D C1 C8 C C 0 6.218 -3.553 19.822 +T4D C11 C9 C CR6 0 9.072 -4.103 26.128 +T4D C12 C10 C CSP 0 10.015 -3.870 25.063 +T4D C2 C11 C CH2 0 7.884 -2.188 21.206 +T4D C3 C12 C CH2 0 7.489 -1.528 22.508 +T4D C9 C13 C CR16 0 8.425 -5.384 28.051 +T4D N2 N3 N NSP 0 10.764 -3.685 24.219 +T4D O1 O2 O O 0 8.696 -1.068 25.216 +T4D O2 O3 O O 0 6.274 -1.455 25.424 +T4D S S1 S S3 0 7.581 -1.960 25.139 +T4D H6 H6 H H 0 5.718 -3.424 23.285 +T4D H7 H7 H H 0 6.741 -4.361 24.044 +T4D H8 H8 H H 0 6.469 -5.086 21.829 +T4D H9 H9 H H 0 7.967 -4.685 22.092 +T4D H10 H10 H H 0 6.277 -3.053 27.433 +T4D H11 H11 H H 0 6.702 -4.774 28.896 +T4D H13 H13 H H 0 10.079 -5.681 26.935 +T4D H H H H 0 5.606 -2.893 17.977 +T4D H14 H14 H H 0 7.098 -2.487 18.301 +T4D H1 H1 H H 0 5.899 -1.707 18.978 +T4D H2 H2 H H 0 7.833 -1.530 20.491 +T4D H3 H3 H H 0 8.809 -2.490 21.265 +T4D H4 H4 H H 0 6.591 -1.150 22.428 +T4D H5 H5 H H 0 8.109 -0.800 22.704 +T4D H12 H12 H H 0 8.589 -6.089 28.659 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +T4D N1 N[6](C[6]C[6]HH)2(SC[6a]OO){1|N<3>,4|H<1>} +T4D C4 C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>} +T4D C5 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|S<4>,2|H<1>} +T4D C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SN[6]OO){1|C<3>,2|H<1>} +T4D C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>} +T4D C8 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|S<4>} +T4D C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +T4D N N[6](C[6]C[6]HH)2(CCO){1|N<3>,4|H<1>} +T4D C C(CN[6]O)(H)3 +T4D O O(CN[6]C) +T4D C1 C(N[6]C[6]2)(CH3)(O) +T4D C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CN){1|C<3>,2|H<1>} +T4D C12 C(C[6a]C[6a]2)(N) +T4D C2 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<4>,1|S<4>,2|H<1>} +T4D C3 C[6](C[6]N[6]HH)(N[6]C[6]S)(H)2{1|C<3>,1|C<4>,2|H<1>} +T4D C9 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +T4D N2 N(CC[6a]) +T4D O1 O(SC[6a]N[6]O) +T4D O2 O(SC[6a]N[6]O) +T4D S S(C[6a]C[6a]2)(N[6]C[6]2)(O)2 +T4D H6 H(C[6]C[6]N[6]H) +T4D H7 H(C[6]C[6]N[6]H) +T4D H8 H(C[6]C[6]N[6]H) +T4D H9 H(C[6]C[6]N[6]H) +T4D H10 H(C[6a]C[6a]2) +T4D H11 H(C[6a]C[6a]2) +T4D H13 H(C[6a]C[6a]2) +T4D H H(CCHH) +T4D H14 H(CCHH) +T4D H1 H(CCHH) +T4D H2 H(C[6]C[6]N[6]H) +T4D H3 H(C[6]C[6]N[6]H) +T4D H4 H(C[6]C[6]N[6]H) +T4D H5 H(C[6]C[6]N[6]H) +T4D H12 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -T4D C C1 SINGLE n 1.499 0.0131 1.499 0.0131 -T4D O C1 DOUBLE n 1.226 0.0100 1.226 0.0100 -T4D N C1 SINGLE n 1.346 0.0100 1.346 0.0100 -T4D N C2 SINGLE n 1.462 0.0100 1.462 0.0100 -T4D C2 C3 SINGLE n 1.506 0.0100 1.506 0.0100 -T4D N1 C3 SINGLE n 1.471 0.0100 1.471 0.0100 -T4D N1 C4 SINGLE n 1.471 0.0100 1.471 0.0100 -T4D C4 C5 SINGLE n 1.506 0.0100 1.506 0.0100 -T4D C5 N SINGLE n 1.462 0.0100 1.462 0.0100 -T4D N1 S SINGLE n 1.638 0.0100 1.638 0.0100 -T4D O1 S DOUBLE n 1.429 0.0100 1.429 0.0100 -T4D O2 S DOUBLE n 1.429 0.0100 1.429 0.0100 -T4D C6 S SINGLE n 1.773 0.0100 1.773 0.0100 -T4D C6 C7 DOUBLE y 1.391 0.0103 1.391 0.0103 -T4D C7 C8 SINGLE y 1.383 0.0100 1.383 0.0100 -T4D C8 C9 DOUBLE y 1.376 0.0124 1.376 0.0124 -T4D C10 C9 SINGLE y 1.382 0.0100 1.382 0.0100 -T4D C10 C11 DOUBLE y 1.392 0.0100 1.392 0.0100 -T4D C6 C11 SINGLE y 1.402 0.0114 1.402 0.0114 -T4D C11 C12 SINGLE n 1.440 0.0102 1.440 0.0102 -T4D C12 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -T4D C4 H6 SINGLE n 1.089 0.0100 0.978 0.0101 -T4D C4 H7 SINGLE n 1.089 0.0100 0.978 0.0101 -T4D C5 H8 SINGLE n 1.089 0.0100 0.972 0.0100 -T4D C5 H9 SINGLE n 1.089 0.0100 0.972 0.0100 -T4D C7 H10 SINGLE n 1.082 0.0130 0.945 0.0130 -T4D C8 H11 SINGLE n 1.082 0.0130 0.940 0.0176 -T4D C10 H13 SINGLE n 1.082 0.0130 0.940 0.0144 -T4D C H SINGLE n 1.089 0.0100 0.968 0.0151 -T4D C H14 SINGLE n 1.089 0.0100 0.968 0.0151 -T4D C H1 SINGLE n 1.089 0.0100 0.968 0.0151 -T4D C2 H2 SINGLE n 1.089 0.0100 0.972 0.0100 -T4D C2 H3 SINGLE n 1.089 0.0100 0.972 0.0100 -T4D C3 H4 SINGLE n 1.089 0.0100 0.978 0.0101 -T4D C3 H5 SINGLE n 1.089 0.0100 0.978 0.0101 -T4D C9 H12 SINGLE n 1.082 0.0130 0.944 0.0150 +T4D C C1 SINGLE n 1.508 0.0100 1.508 0.0100 +T4D O C1 DOUBLE n 1.223 0.0100 1.223 0.0100 +T4D N C1 SINGLE n 1.345 0.0100 1.345 0.0100 +T4D N C2 SINGLE n 1.466 0.0100 1.466 0.0100 +T4D C2 C3 SINGLE n 1.509 0.0100 1.509 0.0100 +T4D N1 C3 SINGLE n 1.473 0.0100 1.473 0.0100 +T4D N1 C4 SINGLE n 1.473 0.0100 1.473 0.0100 +T4D C4 C5 SINGLE n 1.509 0.0100 1.509 0.0100 +T4D C5 N SINGLE n 1.466 0.0100 1.466 0.0100 +T4D N1 S SINGLE n 1.635 0.0100 1.635 0.0100 +T4D O1 S DOUBLE n 1.429 0.0100 1.429 0.0100 +T4D O2 S DOUBLE n 1.429 0.0100 1.429 0.0100 +T4D C6 S SINGLE n 1.773 0.0139 1.773 0.0139 +T4D C6 C7 DOUBLE y 1.393 0.0114 1.393 0.0114 +T4D C7 C8 SINGLE y 1.375 0.0100 1.375 0.0100 +T4D C8 C9 DOUBLE y 1.375 0.0113 1.375 0.0113 +T4D C10 C9 SINGLE y 1.376 0.0100 1.376 0.0100 +T4D C10 C11 DOUBLE y 1.396 0.0100 1.396 0.0100 +T4D C6 C11 SINGLE y 1.405 0.0100 1.405 0.0100 +T4D C11 C12 SINGLE n 1.442 0.0100 1.442 0.0100 +T4D C12 N2 TRIPLE n 1.143 0.0104 1.143 0.0104 +T4D C4 H6 SINGLE n 1.092 0.0100 0.977 0.0110 +T4D C4 H7 SINGLE n 1.092 0.0100 0.977 0.0110 +T4D C5 H8 SINGLE n 1.092 0.0100 0.974 0.0100 +T4D C5 H9 SINGLE n 1.092 0.0100 0.974 0.0100 +T4D C7 H10 SINGLE n 1.085 0.0150 0.937 0.0168 +T4D C8 H11 SINGLE n 1.085 0.0150 0.940 0.0185 +T4D C10 H13 SINGLE n 1.085 0.0150 0.943 0.0163 +T4D C H SINGLE n 1.092 0.0100 0.969 0.0158 +T4D C H14 SINGLE n 1.092 0.0100 0.969 0.0158 +T4D C H1 SINGLE n 1.092 0.0100 0.969 0.0158 +T4D C2 H2 SINGLE n 1.092 0.0100 0.974 0.0100 +T4D C2 H3 SINGLE n 1.092 0.0100 0.974 0.0100 +T4D C3 H4 SINGLE n 1.092 0.0100 0.977 0.0110 +T4D C3 H5 SINGLE n 1.092 0.0100 0.977 0.0110 +T4D C9 H12 SINGLE n 1.085 0.0150 0.945 0.0183 loop_ _chem_comp_angle.comp_id @@ -109,70 +150,70 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -T4D C3 N1 C4 111.689 1.50 -T4D C3 N1 S 116.783 1.50 -T4D C4 N1 S 116.783 1.50 -T4D N1 C4 C5 109.008 1.50 -T4D N1 C4 H6 109.891 1.50 -T4D N1 C4 H7 109.891 1.50 -T4D C5 C4 H6 109.820 1.50 -T4D C5 C4 H7 109.820 1.50 -T4D H6 C4 H7 108.243 1.50 -T4D C4 C5 N 110.222 1.50 -T4D C4 C5 H8 109.523 1.50 -T4D C4 C5 H9 109.523 1.50 -T4D N C5 H8 109.471 1.50 -T4D N C5 H9 109.471 1.50 -T4D H8 C5 H9 108.187 1.50 -T4D S C6 C7 119.977 1.50 -T4D S C6 C11 121.213 1.50 -T4D C7 C6 C11 118.811 1.50 -T4D C6 C7 C8 120.057 1.50 -T4D C6 C7 H10 119.979 1.50 -T4D C8 C7 H10 119.964 1.50 -T4D C7 C8 C9 120.362 1.50 -T4D C7 C8 H11 119.718 1.50 -T4D C9 C8 H11 119.920 1.50 -T4D C9 C10 C11 120.010 1.50 -T4D C9 C10 H13 119.885 1.50 -T4D C11 C10 H13 120.105 1.50 -T4D C1 N C2 123.517 2.72 -T4D C1 N C5 123.517 2.72 -T4D C2 N C5 112.966 1.50 -T4D C1 C H 109.694 1.50 -T4D C1 C H14 109.694 1.50 -T4D C1 C H1 109.694 1.50 -T4D H C H14 109.352 1.50 -T4D H C H1 109.352 1.50 -T4D H14 C H1 109.352 1.50 -T4D C C1 O 120.838 1.50 -T4D C C1 N 118.222 1.50 -T4D O C1 N 120.940 1.50 -T4D C10 C11 C6 120.534 1.50 -T4D C10 C11 C12 119.570 1.50 -T4D C6 C11 C12 119.896 1.50 -T4D C11 C12 N2 177.968 1.50 -T4D N C2 C3 110.222 1.50 -T4D N C2 H2 109.471 1.50 -T4D N C2 H3 109.471 1.50 -T4D C3 C2 H2 109.523 1.50 -T4D C3 C2 H3 109.523 1.50 -T4D H2 C2 H3 108.187 1.50 -T4D C2 C3 N1 109.008 1.50 -T4D C2 C3 H4 109.820 1.50 -T4D C2 C3 H5 109.820 1.50 -T4D N1 C3 H4 109.891 1.50 -T4D N1 C3 H5 109.891 1.50 -T4D H4 C3 H5 108.243 1.50 -T4D C8 C9 C10 120.227 1.50 -T4D C8 C9 H12 119.932 1.50 -T4D C10 C9 H12 119.841 1.50 -T4D N1 S O1 106.552 1.50 -T4D N1 S O2 106.552 1.50 -T4D N1 S C6 107.501 1.50 -T4D O1 S O2 119.764 1.50 -T4D O1 S C6 107.830 1.50 -T4D O2 S C6 107.830 1.50 +T4D C3 N1 C4 111.695 1.50 +T4D C3 N1 S 117.112 1.91 +T4D C4 N1 S 117.112 1.91 +T4D N1 C4 C5 108.749 1.50 +T4D N1 C4 H6 109.875 1.50 +T4D N1 C4 H7 109.875 1.50 +T4D C5 C4 H6 109.861 1.50 +T4D C5 C4 H7 109.861 1.50 +T4D H6 C4 H7 108.425 1.50 +T4D C4 C5 N 110.134 1.50 +T4D C4 C5 H8 109.491 1.50 +T4D C4 C5 H9 109.491 1.50 +T4D N C5 H8 109.469 1.50 +T4D N C5 H9 109.469 1.50 +T4D H8 C5 H9 108.210 1.50 +T4D S C6 C7 119.923 1.50 +T4D S C6 C11 121.210 3.00 +T4D C7 C6 C11 118.867 1.53 +T4D C6 C7 C8 119.955 1.50 +T4D C6 C7 H10 120.030 1.50 +T4D C8 C7 H10 120.014 1.50 +T4D C7 C8 C9 120.343 1.50 +T4D C7 C8 H11 119.727 1.50 +T4D C9 C8 H11 119.930 1.50 +T4D C9 C10 C11 120.141 1.50 +T4D C9 C10 H13 119.836 1.50 +T4D C11 C10 H13 120.023 1.50 +T4D C1 N C2 123.452 3.00 +T4D C1 N C5 123.452 3.00 +T4D C2 N C5 113.096 1.50 +T4D C1 C H 109.641 1.50 +T4D C1 C H14 109.641 1.50 +T4D C1 C H1 109.641 1.50 +T4D H C H14 109.357 1.50 +T4D H C H1 109.357 1.50 +T4D H14 C H1 109.357 1.50 +T4D C C1 O 120.834 1.50 +T4D C C1 N 118.105 1.50 +T4D O C1 N 121.061 1.50 +T4D C10 C11 C6 120.458 1.74 +T4D C10 C11 C12 119.657 1.50 +T4D C6 C11 C12 119.885 1.97 +T4D C11 C12 N2 180.000 3.00 +T4D N C2 C3 110.134 1.50 +T4D N C2 H2 109.469 1.50 +T4D N C2 H3 109.469 1.50 +T4D C3 C2 H2 109.491 1.50 +T4D C3 C2 H3 109.491 1.50 +T4D H2 C2 H3 108.210 1.50 +T4D C2 C3 N1 108.749 1.50 +T4D C2 C3 H4 109.861 1.50 +T4D C2 C3 H5 109.861 1.50 +T4D N1 C3 H4 109.875 1.50 +T4D N1 C3 H5 109.875 1.50 +T4D H4 C3 H5 108.425 1.50 +T4D C8 C9 C10 120.236 1.50 +T4D C8 C9 H12 119.937 1.50 +T4D C10 C9 H12 119.827 1.50 +T4D N1 S O1 106.573 1.50 +T4D N1 S O2 106.573 1.50 +T4D N1 S C6 107.268 2.13 +T4D O1 S O2 119.769 1.50 +T4D O1 S C6 107.980 1.50 +T4D O2 S C6 107.980 1.50 loop_ _chem_comp_tor.comp_id @@ -184,23 +225,22 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -T4D sp3_sp3_26 C5 C4 N1 S -60.000 10.0 3 -T4D sp3_sp3_2 C2 C3 N1 S 180.000 10.0 3 -T4D sp3_sp3_35 C3 N1 S O1 180.000 10.0 3 -T4D other_tor_1 N2 C12 C11 C10 90.000 10.0 1 -T4D sp3_sp3_7 N C2 C3 N1 -60.000 10.0 3 -T4D sp3_sp3_16 N1 C4 C5 N 60.000 10.0 3 -T4D sp2_sp3_10 C1 N C5 C4 180.000 10.0 6 -T4D const_24 C12 C11 C6 S 0.000 10.0 2 -T4D sp2_sp3_19 C7 C6 S O1 150.000 10.0 6 -T4D const_sp2_sp2_3 S C6 C7 C8 180.000 5.0 2 -T4D const_sp2_sp2_5 C6 C7 C8 C9 0.000 5.0 2 -T4D const_sp2_sp2_9 C7 C8 C9 C10 0.000 5.0 2 -T4D const_18 C9 C10 C11 C12 180.000 10.0 2 -T4D const_13 C11 C10 C9 C8 0.000 10.0 2 -T4D sp2_sp2_1 C C1 N C2 180.000 5.0 2 -T4D sp2_sp3_4 C1 N C2 C3 180.000 10.0 6 -T4D sp2_sp3_13 O C1 C H 0.000 10.0 6 +T4D sp3_sp3_1 C5 C4 N1 S -60.000 10.0 3 +T4D sp3_sp3_2 C2 C3 N1 S 180.000 10.0 3 +T4D sp3_sp3_3 C3 N1 S O1 180.000 10.0 3 +T4D sp3_sp3_4 N C2 C3 N1 -60.000 10.0 3 +T4D sp3_sp3_5 N1 C4 C5 N 60.000 10.0 3 +T4D sp2_sp3_1 C1 N C5 C4 180.000 20.0 6 +T4D const_0 C12 C11 C6 S 0.000 0.0 1 +T4D sp2_sp3_2 C7 C6 S O1 150.000 20.0 6 +T4D const_1 S C6 C7 C8 180.000 0.0 1 +T4D const_2 C6 C7 C8 C9 0.000 0.0 1 +T4D const_3 C7 C8 C9 C10 0.000 0.0 1 +T4D const_4 C9 C10 C11 C12 180.000 0.0 1 +T4D const_5 C11 C10 C9 C8 0.000 0.0 1 +T4D sp2_sp2_1 C C1 N C2 180.000 5.0 2 +T4D sp2_sp3_3 C1 N C2 C3 180.000 20.0 6 +T4D sp2_sp3_4 O C1 C H 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -210,8 +250,8 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -T4D chir_1 N1 S C3 C4 both -T4D chir_2 S O1 O2 N1 both +T4D chir_1 N1 S C3 C4 both +T4D chir_2 S O1 O2 N1 both loop_ _chem_comp_plane_atom.comp_id @@ -221,23 +261,41 @@ _chem_comp_plane_atom.dist_esd T4D plan-1 C10 0.020 T4D plan-1 C11 0.020 T4D plan-1 C12 0.020 -T4D plan-1 C6 0.020 -T4D plan-1 C7 0.020 -T4D plan-1 C8 0.020 -T4D plan-1 C9 0.020 +T4D plan-1 C6 0.020 +T4D plan-1 C7 0.020 +T4D plan-1 C8 0.020 +T4D plan-1 C9 0.020 T4D plan-1 H10 0.020 T4D plan-1 H11 0.020 T4D plan-1 H12 0.020 T4D plan-1 H13 0.020 -T4D plan-1 S 0.020 -T4D plan-2 C1 0.020 -T4D plan-2 C2 0.020 -T4D plan-2 C5 0.020 -T4D plan-2 N 0.020 -T4D plan-3 C 0.020 -T4D plan-3 C1 0.020 -T4D plan-3 N 0.020 -T4D plan-3 O 0.020 +T4D plan-1 S 0.020 +T4D plan-2 C1 0.020 +T4D plan-2 C2 0.020 +T4D plan-2 C5 0.020 +T4D plan-2 N 0.020 +T4D plan-3 C 0.020 +T4D plan-3 C1 0.020 +T4D plan-3 N 0.020 +T4D plan-3 O 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +T4D ring-1 N1 NO +T4D ring-1 C4 NO +T4D ring-1 C5 NO +T4D ring-1 N NO +T4D ring-1 C2 NO +T4D ring-1 C3 NO +T4D ring-2 C6 YES +T4D ring-2 C7 YES +T4D ring-2 C8 YES +T4D ring-2 C10 YES +T4D ring-2 C11 YES +T4D ring-2 C9 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -245,20 +303,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -T4D SMILES ACDLabs 12.01 N1(CCN(CC1)C(C)=O)S(c2ccccc2C#N)(=O)=O -T4D InChI InChI 1.03 InChI=1S/C13H15N3O3S/c1-11(17)15-6-8-16(9-7-15)20(18,19)13-5-3-2-4-12(13)10-14/h2-5H,6-9H2,1H3 -T4D InChIKey InChI 1.03 GOCXXCRVJCAULM-UHFFFAOYSA-N -T4D SMILES_CANONICAL CACTVS 3.385 CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccccc2C#N -T4D SMILES CACTVS 3.385 CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccccc2C#N -T4D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC(=O)N1CCN(CC1)S(=O)(=O)c2ccccc2C#N -T4D SMILES "OpenEye OEToolkits" 2.0.7 CC(=O)N1CCN(CC1)S(=O)(=O)c2ccccc2C#N +T4D SMILES ACDLabs 12.01 "N1(CCN(CC1)C(C)=O)S(c2ccccc2C#N)(=O)=O" +T4D InChI InChI 1.03 "InChI=1S/C13H15N3O3S/c1-11(17)15-6-8-16(9-7-15)20(18,19)13-5-3-2-4-12(13)10-14/h2-5H,6-9H2,1H3" +T4D InChIKey InChI 1.03 GOCXXCRVJCAULM-UHFFFAOYSA-N +T4D SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccccc2C#N" +T4D SMILES CACTVS 3.385 "CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccccc2C#N" +T4D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCN(CC1)S(=O)(=O)c2ccccc2C#N" +T4D SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCN(CC1)S(=O)(=O)c2ccccc2C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -T4D acedrg 243 "dictionary generator" -T4D acedrg_database 11 "data source" -T4D rdkit 2017.03.2 "Chemoinformatics tool" -T4D refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +T4D acedrg 326 "dictionary generator" +T4D acedrg_database 12 "data source" +T4D rdkit 2023.03.3 "Chemoinformatics tool" +T4D servalcat 0.4.120 'optimization tool' diff --git a/t/T4Q.cif b/t/T4Q.cif index 5ea595c67..b59741c78 100644 --- a/t/T4Q.cif +++ b/t/T4Q.cif @@ -7,106 +7,150 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -T4Q T4Q 2-(2-cyanophenyl)sulfanyl-~{N}-(3-sulfanylpropyl)benzamide NON-POLYMER 38 22 . +T4Q T4Q "2-(2-cyanophenyl)sulfanyl-~{N}-(3-sulfanylpropyl)benzamide" NON-POLYMER 38 22 . data_comp_T4Q loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -T4Q N1 N NSP 0 13.264 23.482 1.525 -T4Q C2 C CH2 0 19.423 20.016 0.027 -T4Q C3 C C 0 17.813 18.636 1.337 -T4Q C4 C CR6 0 17.538 19.771 2.282 -T4Q C6 C CR16 0 18.280 21.114 4.151 -T4Q C8 C CR16 0 16.138 21.532 3.168 -T4Q C11 C CR16 0 16.228 20.856 -1.296 -T4Q C15 C CR6 0 14.853 22.587 -0.313 -T4Q N N NH1 0 18.705 18.785 0.343 -T4Q C C CH2 0 21.656 18.942 -0.484 -T4Q O O O 0 17.222 17.569 1.497 -T4Q C1 C CH2 0 20.893 19.930 0.388 -T4Q C10 C CR6 0 15.381 21.281 -0.278 -T4Q C12 C CR16 0 16.521 21.694 -2.359 -T4Q C13 C CR16 0 15.990 22.969 -2.405 -T4Q C14 C CR16 0 15.159 23.420 -1.391 -T4Q C16 C CSP 0 13.986 23.092 0.721 -T4Q C5 C CR16 0 18.492 20.090 3.251 -T4Q C7 C CR16 0 17.102 21.836 4.110 -T4Q C9 C CR6 0 16.334 20.486 2.265 -T4Q S S SH1 0 23.448 18.966 -0.235 -T4Q S1 S S2 0 15.066 20.179 1.070 -T4Q H1 H H 0 19.021 20.778 0.492 -T4Q H2 H H 0 19.345 20.185 -0.937 -T4Q H3 H H 0 18.938 21.319 4.794 -T4Q H4 H H 0 15.339 22.020 3.138 -T4Q H5 H H 0 16.591 19.984 -1.263 -T4Q H6 H H 0 18.873 18.086 -0.155 -T4Q H7 H H 0 21.509 19.160 -1.425 -T4Q H8 H H 0 21.364 18.033 -0.273 -T4Q H9 H H 0 20.976 19.659 1.326 -T4Q H10 H H 0 21.297 20.818 0.291 -T4Q H11 H H 0 17.084 21.393 -3.051 -T4Q H12 H H 0 16.191 23.535 -3.132 -T4Q H13 H H 0 14.800 24.288 -1.432 -T4Q H14 H H 0 19.295 19.601 3.284 -T4Q H15 H H 0 16.954 22.535 4.724 -T4Q H16 H HSH1 0 23.733 18.047 -0.957 +T4Q N1 N1 N NSP 0 -1.056 -0.219 2.514 +T4Q C2 C1 C CH2 0 3.161 0.777 -0.563 +T4Q C3 C2 C C 0 1.903 -1.374 -0.629 +T4Q C4 C3 C CR6 0 0.568 -2.064 -0.467 +T4Q C6 C4 C CR16 0 -0.529 -4.101 0.254 +T4Q C8 C5 C CR16 0 -1.844 -2.230 -0.415 +T4Q C11 C6 C CR16 0 -3.247 1.590 -1.398 +T4Q C15 C7 C CR6 0 -2.669 0.877 0.822 +T4Q N N2 N NH1 0 1.942 -0.030 -0.601 +T4Q C C8 C CH2 0 4.345 2.734 0.619 +T4Q O O1 O O 0 2.921 -2.062 -0.786 +T4Q C1 C9 C CH2 0 3.073 1.906 0.470 +T4Q C10 C10 C CR6 0 -2.340 0.972 -0.543 +T4Q C12 C11 C CR16 0 -4.396 2.174 -0.907 +T4Q C13 C12 C CR16 0 -4.681 2.131 0.431 +T4Q C14 C13 C CR16 0 -3.824 1.502 1.305 +T4Q C16 C14 C CSP 0 -1.773 0.265 1.767 +T4Q C5 C15 C CR16 0 0.616 -3.375 0.024 +T4Q C7 C16 C CR16 0 -1.762 -3.527 0.040 +T4Q C9 C17 C CR6 0 -0.693 -1.459 -0.594 +T4Q S S1 S SH1 0 5.608 1.977 1.674 +T4Q S1 S2 S S2 0 -0.895 0.195 -1.235 +T4Q H1 H1 H H 0 3.314 1.160 -1.451 +T4Q H2 H2 H H 0 3.927 0.204 -0.351 +T4Q H3 H3 H H 0 -0.469 -4.991 0.559 +T4Q H4 H4 H H 0 -2.685 -1.835 -0.554 +T4Q H5 H5 H H 0 -3.055 1.623 -2.322 +T4Q H6 H6 H H 0 1.198 0.418 -0.631 +T4Q H7 H7 H H 0 4.119 3.596 1.038 +T4Q H8 H8 H H 0 4.755 2.876 -0.265 +T4Q H9 H9 H H 0 2.848 1.518 1.344 +T4Q H10 H10 H H 0 2.338 2.507 0.218 +T4Q H11 H11 H H 0 -4.988 2.607 -1.498 +T4Q H12 H12 H H 0 -5.471 2.535 0.758 +T4Q H13 H13 H H 0 -4.025 1.475 2.223 +T4Q H14 H14 H H 0 1.450 -3.782 0.177 +T4Q H15 H15 H H 0 -2.548 -4.021 0.196 +T4Q H16 H16 H HSH1 0 6.483 2.815 1.641 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +T4Q N1 N(CC[6a]) +T4Q C2 C(CCHH)(NCH)(H)2 +T4Q C3 C(C[6a]C[6a]2)(NCH)(O) +T4Q C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CNO){1|C<3>,2|H<1>} +T4Q C6 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +T4Q C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +T4Q C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>} +T4Q C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CN){1|C<3>,2|H<1>} +T4Q N N(CC[6a]O)(CCHH)(H) +T4Q C C(CCHH)(SH)(H)2 +T4Q O O(CC[6a]N) +T4Q C1 C(CHHN)(CHHS)(H)2 +T4Q C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>} +T4Q C12 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|S<2>} +T4Q C13 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +T4Q C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<2>} +T4Q C16 C(C[6a]C[6a]2)(N) +T4Q C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<2>} +T4Q C7 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|S<2>} +T4Q C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>} +T4Q S S(CCHH)(H) +T4Q S1 S(C[6a]C[6a]2)2 +T4Q H1 H(CCHN) +T4Q H2 H(CCHN) +T4Q H3 H(C[6a]C[6a]2) +T4Q H4 H(C[6a]C[6a]2) +T4Q H5 H(C[6a]C[6a]2) +T4Q H6 H(NCC) +T4Q H7 H(CCHS) +T4Q H8 H(CCHS) +T4Q H9 H(CCCH) +T4Q H10 H(CCCH) +T4Q H11 H(C[6a]C[6a]2) +T4Q H12 H(C[6a]C[6a]2) +T4Q H13 H(C[6a]C[6a]2) +T4Q H14 H(C[6a]C[6a]2) +T4Q H15 H(C[6a]C[6a]2) +T4Q H16 H(SC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -T4Q C13 C14 DOUBLE y 1.382 0.0100 1.382 0.0100 -T4Q C12 C13 SINGLE y 1.376 0.0124 1.376 0.0124 -T4Q C15 C14 SINGLE y 1.392 0.0100 1.392 0.0100 -T4Q C11 C12 DOUBLE y 1.383 0.0100 1.383 0.0100 -T4Q C2 N SINGLE n 1.455 0.0100 1.455 0.0100 -T4Q C2 C1 SINGLE n 1.515 0.0135 1.515 0.0135 -T4Q C15 C16 SINGLE n 1.440 0.0102 1.440 0.0102 -T4Q C15 C10 DOUBLE y 1.402 0.0133 1.402 0.0133 -T4Q C C1 SINGLE n 1.522 0.0100 1.522 0.0100 -T4Q C S SINGLE n 1.810 0.0100 1.810 0.0100 -T4Q N1 C16 TRIPLE n 1.149 0.0200 1.149 0.0200 -T4Q C11 C10 SINGLE y 1.388 0.0123 1.388 0.0123 -T4Q C3 N SINGLE n 1.333 0.0111 1.333 0.0111 -T4Q C10 S1 SINGLE n 1.772 0.0127 1.772 0.0127 -T4Q C3 O DOUBLE n 1.230 0.0114 1.230 0.0114 -T4Q C3 C4 SINGLE n 1.498 0.0101 1.498 0.0101 -T4Q C9 S1 SINGLE n 1.772 0.0127 1.772 0.0127 -T4Q C4 C9 DOUBLE y 1.395 0.0100 1.395 0.0100 -T4Q C4 C5 SINGLE y 1.392 0.0100 1.392 0.0100 -T4Q C8 C9 SINGLE y 1.392 0.0100 1.392 0.0100 -T4Q C6 C5 DOUBLE y 1.376 0.0100 1.376 0.0100 -T4Q C8 C7 DOUBLE y 1.379 0.0100 1.379 0.0100 -T4Q C6 C7 SINGLE y 1.379 0.0106 1.379 0.0106 -T4Q C2 H1 SINGLE n 1.089 0.0100 0.981 0.0152 -T4Q C2 H2 SINGLE n 1.089 0.0100 0.981 0.0152 -T4Q C6 H3 SINGLE n 1.082 0.0130 0.943 0.0180 -T4Q C8 H4 SINGLE n 1.082 0.0130 0.937 0.0111 -T4Q C11 H5 SINGLE n 1.082 0.0130 0.945 0.0130 -T4Q N H6 SINGLE n 1.016 0.0100 0.873 0.0200 -T4Q C H7 SINGLE n 1.089 0.0100 0.977 0.0169 -T4Q C H8 SINGLE n 1.089 0.0100 0.977 0.0169 -T4Q C1 H9 SINGLE n 1.089 0.0100 0.980 0.0123 -T4Q C1 H10 SINGLE n 1.089 0.0100 0.980 0.0123 -T4Q C12 H11 SINGLE n 1.082 0.0130 0.942 0.0167 -T4Q C13 H12 SINGLE n 1.082 0.0130 0.944 0.0150 -T4Q C14 H13 SINGLE n 1.082 0.0130 0.941 0.0172 -T4Q C5 H14 SINGLE n 1.082 0.0130 0.941 0.0168 -T4Q C7 H15 SINGLE n 1.082 0.0130 0.942 0.0167 -T4Q S H16 SINGLE n 1.338 0.0100 1.203 0.0200 +T4Q C13 C14 DOUBLE y 1.377 0.0100 1.377 0.0100 +T4Q C12 C13 SINGLE y 1.368 0.0106 1.368 0.0106 +T4Q C15 C14 SINGLE y 1.399 0.0100 1.399 0.0100 +T4Q C11 C12 DOUBLE y 1.379 0.0100 1.379 0.0100 +T4Q C2 N SINGLE n 1.457 0.0100 1.457 0.0100 +T4Q C2 C1 SINGLE n 1.529 0.0100 1.529 0.0100 +T4Q C15 C16 SINGLE n 1.439 0.0100 1.439 0.0100 +T4Q C15 C10 DOUBLE y 1.405 0.0100 1.405 0.0100 +T4Q C C1 SINGLE n 1.514 0.0200 1.514 0.0200 +T4Q C S SINGLE n 1.810 0.0155 1.810 0.0155 +T4Q N1 C16 TRIPLE n 1.143 0.0104 1.143 0.0104 +T4Q C11 C10 SINGLE y 1.390 0.0141 1.390 0.0141 +T4Q C3 N SINGLE n 1.337 0.0100 1.337 0.0100 +T4Q C10 S1 SINGLE n 1.777 0.0100 1.777 0.0100 +T4Q C3 O DOUBLE n 1.230 0.0143 1.230 0.0143 +T4Q C3 C4 SINGLE n 1.499 0.0106 1.499 0.0106 +T4Q C9 S1 SINGLE n 1.782 0.0100 1.782 0.0100 +T4Q C4 C9 DOUBLE y 1.398 0.0101 1.398 0.0101 +T4Q C4 C5 SINGLE y 1.395 0.0100 1.395 0.0100 +T4Q C8 C9 SINGLE y 1.394 0.0100 1.394 0.0100 +T4Q C6 C5 DOUBLE y 1.376 0.0119 1.376 0.0119 +T4Q C8 C7 DOUBLE y 1.379 0.0100 1.379 0.0100 +T4Q C6 C7 SINGLE y 1.380 0.0109 1.380 0.0109 +T4Q C2 H1 SINGLE n 1.092 0.0100 0.979 0.0175 +T4Q C2 H2 SINGLE n 1.092 0.0100 0.979 0.0175 +T4Q C6 H3 SINGLE n 1.085 0.0150 0.943 0.0175 +T4Q C8 H4 SINGLE n 1.085 0.0150 0.940 0.0159 +T4Q C11 H5 SINGLE n 1.085 0.0150 0.944 0.0144 +T4Q N H6 SINGLE n 1.013 0.0120 0.868 0.0200 +T4Q C H7 SINGLE n 1.092 0.0100 0.984 0.0120 +T4Q C H8 SINGLE n 1.092 0.0100 0.984 0.0120 +T4Q C1 H9 SINGLE n 1.092 0.0100 0.982 0.0161 +T4Q C1 H10 SINGLE n 1.092 0.0100 0.982 0.0161 +T4Q C12 H11 SINGLE n 1.085 0.0150 0.942 0.0188 +T4Q C13 H12 SINGLE n 1.085 0.0150 0.945 0.0183 +T4Q C14 H13 SINGLE n 1.085 0.0150 0.941 0.0174 +T4Q C5 H14 SINGLE n 1.085 0.0150 0.942 0.0169 +T4Q C7 H15 SINGLE n 1.085 0.0150 0.942 0.0188 +T4Q S H16 SINGLE n 1.338 0.0100 1.212 0.0200 loop_ _chem_comp_angle.comp_id @@ -115,69 +159,69 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -T4Q N C2 C1 112.211 1.50 -T4Q N C2 H1 109.020 1.50 -T4Q N C2 H2 109.020 1.50 -T4Q C1 C2 H1 109.099 1.50 -T4Q C1 C2 H2 109.099 1.50 -T4Q H1 C2 H2 107.877 1.50 -T4Q N C3 O 122.221 1.50 -T4Q N C3 C4 116.925 1.50 -T4Q O C3 C4 120.854 1.50 -T4Q C3 C4 C9 121.685 2.38 -T4Q C3 C4 C5 119.245 2.89 -T4Q C9 C4 C5 119.070 1.58 -T4Q C5 C6 C7 119.926 1.50 -T4Q C5 C6 H3 119.992 1.50 -T4Q C7 C6 H3 120.083 1.50 -T4Q C9 C8 C7 120.520 1.50 -T4Q C9 C8 H4 119.375 1.50 -T4Q C7 C8 H4 120.105 1.50 -T4Q C12 C11 C10 120.608 1.50 -T4Q C12 C11 H5 120.061 1.50 -T4Q C10 C11 H5 119.331 1.50 -T4Q C14 C15 C16 118.917 1.50 -T4Q C14 C15 C10 119.715 1.50 -T4Q C16 C15 C10 121.368 2.36 -T4Q C2 N C3 121.796 1.50 -T4Q C2 N H6 118.813 1.50 -T4Q C3 N H6 119.379 1.77 -T4Q C1 C S 113.854 1.50 -T4Q C1 C H7 109.079 1.50 -T4Q C1 C H8 109.079 1.50 -T4Q S C H7 105.353 2.82 -T4Q S C H8 105.353 2.82 -T4Q H7 C H8 111.425 1.71 -T4Q C2 C1 C 112.461 1.52 -T4Q C2 C1 H9 108.805 1.50 -T4Q C2 C1 H10 108.805 1.50 -T4Q C C1 H9 108.867 1.50 -T4Q C C1 H10 108.867 1.50 -T4Q H9 C1 H10 107.937 1.50 -T4Q C15 C10 C11 119.715 1.50 -T4Q C15 C10 S1 120.142 2.83 -T4Q C11 C10 S1 120.142 2.83 -T4Q C13 C12 C11 120.150 1.50 -T4Q C13 C12 H11 120.026 1.50 -T4Q C11 C12 H11 119.824 1.50 -T4Q C14 C13 C12 120.014 1.50 -T4Q C14 C13 H12 119.948 1.50 -T4Q C12 C13 H12 120.038 1.50 -T4Q C13 C14 C15 119.797 1.50 -T4Q C13 C14 H13 119.992 1.50 -T4Q C15 C14 H13 120.211 1.50 -T4Q C15 C16 N1 177.968 1.50 -T4Q C4 C5 C6 121.073 1.50 -T4Q C4 C5 H14 119.315 1.50 -T4Q C6 C5 H14 119.621 1.50 -T4Q C8 C7 C6 120.061 1.50 -T4Q C8 C7 H15 119.869 1.50 -T4Q C6 C7 H15 120.070 1.50 -T4Q S1 C9 C4 120.330 2.83 -T4Q S1 C9 C8 120.330 2.83 -T4Q C4 C9 C8 119.340 1.50 -T4Q C S H16 98.146 3.00 -T4Q C10 S1 C9 120.000 3.00 +T4Q N C2 C1 112.278 3.00 +T4Q N C2 H1 109.047 1.50 +T4Q N C2 H2 109.047 1.50 +T4Q C1 C2 H1 109.574 1.50 +T4Q C1 C2 H2 109.574 1.50 +T4Q H1 C2 H2 107.932 1.94 +T4Q N C3 O 122.700 1.50 +T4Q N C3 C4 117.362 1.91 +T4Q O C3 C4 119.937 2.73 +T4Q C3 C4 C9 124.083 3.00 +T4Q C3 C4 C5 116.844 3.00 +T4Q C9 C4 C5 119.073 1.50 +T4Q C5 C6 C7 119.989 1.50 +T4Q C5 C6 H3 119.950 1.50 +T4Q C7 C6 H3 120.061 1.50 +T4Q C9 C8 C7 120.426 1.50 +T4Q C9 C8 H4 119.337 3.00 +T4Q C7 C8 H4 120.242 1.50 +T4Q C12 C11 C10 120.430 1.50 +T4Q C12 C11 H5 120.242 1.50 +T4Q C10 C11 H5 119.337 3.00 +T4Q C14 C15 C16 119.408 1.50 +T4Q C14 C15 C10 120.567 1.50 +T4Q C16 C15 C10 120.025 1.50 +T4Q C2 N C3 122.183 1.75 +T4Q C2 N H6 118.205 3.00 +T4Q C3 N H6 119.612 3.00 +T4Q C1 C S 113.903 1.50 +T4Q C1 C H7 109.078 1.50 +T4Q C1 C H8 109.078 1.50 +T4Q S C H7 106.410 3.00 +T4Q S C H8 106.410 3.00 +T4Q H7 C H8 110.969 3.00 +T4Q C2 C1 C 112.353 2.16 +T4Q C2 C1 H9 109.200 1.50 +T4Q C2 C1 H10 109.200 1.50 +T4Q C C1 H9 108.904 1.50 +T4Q C C1 H10 108.904 1.50 +T4Q H9 C1 H10 107.795 1.50 +T4Q C15 C10 C11 118.993 1.50 +T4Q C15 C10 S1 119.402 1.72 +T4Q C11 C10 S1 121.605 3.00 +T4Q C13 C12 C11 120.103 1.50 +T4Q C13 C12 H11 120.050 1.50 +T4Q C11 C12 H11 119.847 1.50 +T4Q C14 C13 C12 119.997 1.50 +T4Q C14 C13 H12 119.947 1.50 +T4Q C12 C13 H12 120.057 1.50 +T4Q C13 C14 C15 119.902 1.50 +T4Q C13 C14 H13 119.955 1.50 +T4Q C15 C14 H13 120.143 1.50 +T4Q C15 C16 N1 180.000 3.00 +T4Q C4 C5 C6 121.123 1.50 +T4Q C4 C5 H14 119.293 1.50 +T4Q C6 C5 H14 119.584 1.50 +T4Q C8 C7 C6 120.096 1.50 +T4Q C8 C7 H15 119.851 1.50 +T4Q C6 C7 H15 120.053 1.50 +T4Q S1 C9 C4 121.084 3.00 +T4Q S1 C9 C8 119.628 3.00 +T4Q C4 C9 C8 119.288 1.50 +T4Q C S H16 101.531 3.00 +T4Q C10 S1 C9 102.573 2.25 loop_ _chem_comp_tor.comp_id @@ -189,27 +233,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -T4Q sp2_sp2_5 C15 C10 S1 C9 180.000 5.0 2 -T4Q const_sp2_sp2_5 C11 C12 C13 C14 0.000 5.0 2 -T4Q const_sp2_sp2_9 C12 C13 C14 C15 0.000 5.0 2 -T4Q sp2_sp2_11 C4 C9 S1 C10 180.000 5.0 2 -T4Q sp3_sp3_1 C C1 C2 N 180.000 10.0 3 -T4Q sp2_sp3_2 C3 N C2 C1 120.000 10.0 6 -T4Q sp2_sp2_7 N C3 C4 C9 180.000 5.0 2 -T4Q sp2_sp2_3 O C3 N C2 0.000 5.0 2 -T4Q const_47 C3 C4 C5 C6 180.000 10.0 2 -T4Q const_24 C3 C4 C9 S1 0.000 10.0 2 -T4Q const_37 C4 C5 C6 C7 0.000 10.0 2 -T4Q const_33 C5 C6 C7 C8 0.000 10.0 2 -T4Q const_29 C6 C7 C8 C9 0.000 10.0 2 -T4Q const_26 C7 C8 C9 S1 180.000 10.0 2 -T4Q const_43 S1 C10 C11 C12 180.000 10.0 2 -T4Q const_sp2_sp2_1 C10 C11 C12 C13 0.000 5.0 2 -T4Q const_20 S1 C10 C15 C16 0.000 10.0 2 -T4Q const_14 C13 C14 C15 C16 180.000 10.0 2 -T4Q other_tor_1 N1 C16 C15 C14 90.000 10.0 1 -T4Q sp3_sp3_10 S C C1 C2 180.000 10.0 3 -T4Q sp3_sp3_19 C1 C S H16 180.000 10.0 3 +T4Q sp2_sp2_1 C15 C10 S1 C9 180.000 5.0 2 +T4Q const_0 C11 C12 C13 C14 0.000 0.0 1 +T4Q const_1 C12 C13 C14 C15 0.000 0.0 1 +T4Q sp2_sp2_2 C4 C9 S1 C10 180.000 5.0 2 +T4Q sp3_sp3_1 C C1 C2 N 180.000 10.0 3 +T4Q sp2_sp3_1 C3 N C2 C1 120.000 20.0 6 +T4Q sp2_sp2_3 N C3 C4 C9 180.000 5.0 2 +T4Q sp2_sp2_4 O C3 N C2 0.000 5.0 2 +T4Q const_2 C3 C4 C5 C6 180.000 0.0 1 +T4Q const_3 C3 C4 C9 S1 0.000 0.0 1 +T4Q const_4 C4 C5 C6 C7 0.000 0.0 1 +T4Q const_5 C5 C6 C7 C8 0.000 0.0 1 +T4Q const_6 C6 C7 C8 C9 0.000 0.0 1 +T4Q const_7 C7 C8 C9 S1 180.000 0.0 1 +T4Q const_8 S1 C10 C11 C12 180.000 0.0 1 +T4Q const_9 C10 C11 C12 C13 0.000 0.0 1 +T4Q const_10 S1 C10 C15 C16 0.000 0.0 1 +T4Q const_11 C13 C14 C15 C16 180.000 0.0 1 +T4Q sp3_sp3_2 S C C1 C2 180.000 10.0 3 +T4Q sp3_sp3_3 C1 C S H16 180.000 10.0 3 loop_ _chem_comp_plane_atom.comp_id @@ -226,28 +269,46 @@ T4Q plan-1 C16 0.020 T4Q plan-1 H11 0.020 T4Q plan-1 H12 0.020 T4Q plan-1 H13 0.020 -T4Q plan-1 H5 0.020 -T4Q plan-1 S1 0.020 -T4Q plan-2 C3 0.020 -T4Q plan-2 C4 0.020 -T4Q plan-2 C5 0.020 -T4Q plan-2 C6 0.020 -T4Q plan-2 C7 0.020 -T4Q plan-2 C8 0.020 -T4Q plan-2 C9 0.020 +T4Q plan-1 H5 0.020 +T4Q plan-1 S1 0.020 +T4Q plan-2 C3 0.020 +T4Q plan-2 C4 0.020 +T4Q plan-2 C5 0.020 +T4Q plan-2 C6 0.020 +T4Q plan-2 C7 0.020 +T4Q plan-2 C8 0.020 +T4Q plan-2 C9 0.020 T4Q plan-2 H14 0.020 T4Q plan-2 H15 0.020 -T4Q plan-2 H3 0.020 -T4Q plan-2 H4 0.020 -T4Q plan-2 S1 0.020 -T4Q plan-3 C3 0.020 -T4Q plan-3 C4 0.020 -T4Q plan-3 N 0.020 -T4Q plan-3 O 0.020 -T4Q plan-4 C2 0.020 -T4Q plan-4 C3 0.020 -T4Q plan-4 H6 0.020 -T4Q plan-4 N 0.020 +T4Q plan-2 H3 0.020 +T4Q plan-2 H4 0.020 +T4Q plan-2 S1 0.020 +T4Q plan-3 C3 0.020 +T4Q plan-3 C4 0.020 +T4Q plan-3 N 0.020 +T4Q plan-3 O 0.020 +T4Q plan-4 C2 0.020 +T4Q plan-4 C3 0.020 +T4Q plan-4 H6 0.020 +T4Q plan-4 N 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +T4Q ring-1 C11 YES +T4Q ring-1 C15 YES +T4Q ring-1 C10 YES +T4Q ring-1 C12 YES +T4Q ring-1 C13 YES +T4Q ring-1 C14 YES +T4Q ring-2 C4 YES +T4Q ring-2 C6 YES +T4Q ring-2 C8 YES +T4Q ring-2 C5 YES +T4Q ring-2 C7 YES +T4Q ring-2 C9 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -255,19 +316,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -T4Q InChI InChI 1.03 InChI=1S/C17H16N2OS2/c18-12-13-6-1-3-8-15(13)22-16-9-4-2-7-14(16)17(20)19-10-5-11-21/h1-4,6-9,21H,5,10-11H2,(H,19,20) -T4Q InChIKey InChI 1.03 GHSJGVJIDUIVOP-UHFFFAOYSA-N -T4Q SMILES_CANONICAL CACTVS 3.385 SCCCNC(=O)c1ccccc1Sc2ccccc2C#N -T4Q SMILES CACTVS 3.385 SCCCNC(=O)c1ccccc1Sc2ccccc2C#N -T4Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1ccc(c(c1)C#N)Sc2ccccc2C(=O)NCCCS -T4Q SMILES "OpenEye OEToolkits" 2.0.7 c1ccc(c(c1)C#N)Sc2ccccc2C(=O)NCCCS +T4Q InChI InChI 1.03 "InChI=1S/C17H16N2OS2/c18-12-13-6-1-3-8-15(13)22-16-9-4-2-7-14(16)17(20)19-10-5-11-21/h1-4,6-9,21H,5,10-11H2,(H,19,20)" +T4Q InChIKey InChI 1.03 GHSJGVJIDUIVOP-UHFFFAOYSA-N +T4Q SMILES_CANONICAL CACTVS 3.385 "SCCCNC(=O)c1ccccc1Sc2ccccc2C#N" +T4Q SMILES CACTVS 3.385 "SCCCNC(=O)c1ccccc1Sc2ccccc2C#N" +T4Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C#N)Sc2ccccc2C(=O)NCCCS" +T4Q SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C#N)Sc2ccccc2C(=O)NCCCS" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -T4Q acedrg 243 "dictionary generator" -T4Q acedrg_database 11 "data source" -T4Q rdkit 2017.03.2 "Chemoinformatics tool" -T4Q refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +T4Q acedrg 326 "dictionary generator" +T4Q acedrg_database 12 "data source" +T4Q rdkit 2023.03.3 "Chemoinformatics tool" +T4Q servalcat 0.4.120 'optimization tool' diff --git a/t/T4W.cif b/t/T4W.cif index db7114eb5..40bb763a2 100644 --- a/t/T4W.cif +++ b/t/T4W.cif @@ -7,100 +7,141 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -T4W T4W 2-(2-cyanophenyl)sulfanyl-~{N}-(2-sulfanylethyl)benzamide NON-POLYMER 35 21 . +T4W T4W "2-(2-cyanophenyl)sulfanyl-~{N}-(2-sulfanylethyl)benzamide" NON-POLYMER 35 21 . data_comp_T4W loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -T4W C1 C CH2 0 18.052 16.937 1.357 -T4W C2 C C 0 18.455 19.361 1.439 -T4W C3 C CR6 0 18.851 20.539 2.281 -T4W C4 C CR16 0 20.139 20.552 2.820 -T4W C5 C CR16 0 20.573 21.600 3.603 -T4W C6 C CR16 0 19.727 22.661 3.864 -T4W C7 C CR16 0 18.447 22.670 3.341 -T4W N N NH1 0 18.422 18.167 2.043 -T4W C C CH2 0 19.107 16.488 0.369 -T4W O O O 0 18.184 19.510 0.247 -T4W C10 C CR16 0 16.501 23.879 0.272 -T4W C11 C CR16 0 16.313 24.584 -0.906 -T4W C12 C CR16 0 15.696 23.982 -1.985 -T4W C13 C CR16 0 15.261 22.669 -1.899 -T4W C14 C CR6 0 15.443 21.944 -0.720 -T4W C15 C CSP 0 14.977 20.582 -0.672 -T4W C8 C CR6 0 17.993 21.614 2.548 -T4W C9 C CR6 0 16.071 22.559 0.383 -T4W N1 N NSP 0 14.604 19.498 -0.588 -T4W S S SH1 0 20.796 16.561 1.019 -T4W S1 S S2 0 16.340 21.703 1.912 -T4W H1 H H 0 17.205 17.076 0.880 -T4W H2 H H 0 17.914 16.228 2.021 -T4W H3 H H 0 20.719 19.832 2.646 -T4W H4 H H 0 21.446 21.593 3.960 -T4W H5 H H 0 20.020 23.379 4.398 -T4W H6 H H 0 17.874 23.390 3.518 -T4W H7 H H 0 18.629 18.110 2.891 -T4W H8 H H 0 19.055 17.048 -0.423 -T4W H9 H H 0 18.918 15.572 0.105 -T4W H10 H H 0 16.923 24.292 1.010 -T4W H11 H H 0 16.607 25.477 -0.969 -T4W H12 H H 0 15.570 24.467 -2.786 -T4W H13 H H 0 14.842 22.266 -2.639 -T4W H14 H HSH1 0 21.361 16.598 -0.043 +T4W C1 C1 C CH2 0 -3.486 0.551 1.267 +T4W C2 C2 C C 0 -2.649 -0.107 -0.977 +T4W C3 C3 C CR6 0 -1.458 -0.544 -1.797 +T4W C4 C4 C CR16 0 -1.679 -1.574 -2.719 +T4W C5 C5 C CR16 0 -0.658 -2.083 -3.488 +T4W C6 C6 C CR16 0 0.625 -1.610 -3.327 +T4W C7 C7 C CR16 0 0.880 -0.623 -2.402 +T4W N N1 N NH1 0 -2.437 0.325 0.279 +T4W C C8 C CH2 0 -2.981 0.580 2.700 +T4W O O1 O O 0 -3.788 -0.255 -1.437 +T4W C10 C9 C CR16 0 2.019 -0.615 0.781 +T4W C11 C10 C CR16 0 3.169 -0.951 1.464 +T4W C12 C11 C CR16 0 4.072 0.013 1.823 +T4W C13 C12 C CR16 0 3.845 1.333 1.499 +T4W C14 C13 C CR6 0 2.677 1.691 0.820 +T4W C15 C14 C CSP 0 2.455 3.068 0.466 +T4W C8 C15 C CR6 0 -0.134 -0.144 -1.569 +T4W C9 C16 C CR6 0 1.781 0.700 0.391 +T4W N1 N2 N NSP 0 2.281 4.161 0.181 +T4W S S1 S SH1 0 -2.444 -1.047 3.289 +T4W S1 S2 S S2 0 0.285 1.177 -0.445 +T4W H1 H1 H H 0 -3.927 1.403 1.071 +T4W H2 H2 H H 0 -4.157 -0.157 1.187 +T4W H3 H3 H H 0 -2.550 -1.908 -2.841 +T4W H4 H4 H H 0 -0.837 -2.755 -4.124 +T4W H5 H5 H H 0 1.327 -1.957 -3.851 +T4W H6 H6 H H 0 1.756 -0.304 -2.285 +T4W H7 H7 H H 0 -1.625 0.505 0.531 +T4W H8 H8 H H 0 -3.698 0.910 3.286 +T4W H9 H9 H H 0 -2.225 1.205 2.760 +T4W H10 H10 H H 0 1.406 -1.288 0.531 +T4W H11 H11 H H 0 3.331 -1.851 1.687 +T4W H12 H12 H H 0 4.854 -0.227 2.294 +T4W H13 H13 H H 0 4.468 1.992 1.750 +T4W H14 H14 H HSH1 0 -2.095 -0.773 4.417 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +T4W C1 C(CHHS)(NCH)(H)2 +T4W C2 C(C[6a]C[6a]2)(NCH)(O) +T4W C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CNO){1|C<3>,2|H<1>} +T4W C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<2>} +T4W C5 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +T4W C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|S<2>} +T4W C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +T4W N N(CC[6a]O)(CCHH)(H) +T4W C C(CHHN)(SH)(H)2 +T4W O O(CC[6a]N) +T4W C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>} +T4W C11 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|S<2>} +T4W C12 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +T4W C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<2>} +T4W C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CN){1|C<3>,2|H<1>} +T4W C15 C(C[6a]C[6a]2)(N) +T4W C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>} +T4W C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>} +T4W N1 N(CC[6a]) +T4W S S(CCHH)(H) +T4W S1 S(C[6a]C[6a]2)2 +T4W H1 H(CCHN) +T4W H2 H(CCHN) +T4W H3 H(C[6a]C[6a]2) +T4W H4 H(C[6a]C[6a]2) +T4W H5 H(C[6a]C[6a]2) +T4W H6 H(C[6a]C[6a]2) +T4W H7 H(NCC) +T4W H8 H(CCHS) +T4W H9 H(CCHS) +T4W H10 H(C[6a]C[6a]2) +T4W H11 H(C[6a]C[6a]2) +T4W H12 H(C[6a]C[6a]2) +T4W H13 H(C[6a]C[6a]2) +T4W H14 H(SC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -T4W C12 C13 DOUBLE y 1.382 0.0100 1.382 0.0100 -T4W C11 C12 SINGLE y 1.376 0.0124 1.376 0.0124 -T4W C13 C14 SINGLE y 1.392 0.0100 1.392 0.0100 -T4W C10 C11 DOUBLE y 1.383 0.0100 1.383 0.0100 -T4W C14 C15 SINGLE n 1.440 0.0102 1.440 0.0102 -T4W C14 C9 DOUBLE y 1.402 0.0133 1.402 0.0133 -T4W C2 O DOUBLE n 1.230 0.0114 1.230 0.0114 -T4W C1 C SINGLE n 1.509 0.0190 1.509 0.0190 -T4W C S SINGLE n 1.811 0.0100 1.811 0.0100 -T4W C10 C9 SINGLE y 1.388 0.0123 1.388 0.0123 -T4W C15 N1 TRIPLE n 1.149 0.0200 1.149 0.0200 -T4W C9 S1 SINGLE n 1.772 0.0127 1.772 0.0127 -T4W C1 N SINGLE n 1.454 0.0100 1.454 0.0100 -T4W C2 N SINGLE n 1.333 0.0111 1.333 0.0111 -T4W C2 C3 SINGLE n 1.498 0.0101 1.498 0.0101 -T4W C8 S1 SINGLE n 1.772 0.0127 1.772 0.0127 -T4W C3 C8 DOUBLE y 1.395 0.0100 1.395 0.0100 -T4W C3 C4 SINGLE y 1.392 0.0100 1.392 0.0100 -T4W C7 C8 SINGLE y 1.392 0.0100 1.392 0.0100 -T4W C4 C5 DOUBLE y 1.376 0.0100 1.376 0.0100 -T4W C6 C7 DOUBLE y 1.379 0.0100 1.379 0.0100 -T4W C5 C6 SINGLE y 1.379 0.0106 1.379 0.0106 -T4W C1 H1 SINGLE n 1.089 0.0100 0.981 0.0127 -T4W C1 H2 SINGLE n 1.089 0.0100 0.981 0.0127 -T4W C4 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -T4W C5 H4 SINGLE n 1.082 0.0130 0.943 0.0180 -T4W C6 H5 SINGLE n 1.082 0.0130 0.942 0.0167 -T4W C7 H6 SINGLE n 1.082 0.0130 0.937 0.0111 -T4W N H7 SINGLE n 1.016 0.0100 0.873 0.0200 -T4W C H8 SINGLE n 1.089 0.0100 0.972 0.0107 -T4W C H9 SINGLE n 1.089 0.0100 0.972 0.0107 -T4W C10 H10 SINGLE n 1.082 0.0130 0.945 0.0130 -T4W C11 H11 SINGLE n 1.082 0.0130 0.942 0.0167 -T4W C12 H12 SINGLE n 1.082 0.0130 0.944 0.0150 -T4W C13 H13 SINGLE n 1.082 0.0130 0.941 0.0172 -T4W S H14 SINGLE n 1.338 0.0100 1.203 0.0200 +T4W C12 C13 DOUBLE y 1.377 0.0100 1.377 0.0100 +T4W C11 C12 SINGLE y 1.368 0.0106 1.368 0.0106 +T4W C13 C14 SINGLE y 1.399 0.0100 1.399 0.0100 +T4W C10 C11 DOUBLE y 1.379 0.0100 1.379 0.0100 +T4W C14 C15 SINGLE n 1.439 0.0100 1.439 0.0100 +T4W C14 C9 DOUBLE y 1.405 0.0100 1.405 0.0100 +T4W C2 O DOUBLE n 1.230 0.0143 1.230 0.0143 +T4W C1 C SINGLE n 1.512 0.0200 1.512 0.0200 +T4W C S SINGLE n 1.812 0.0101 1.812 0.0101 +T4W C10 C9 SINGLE y 1.390 0.0141 1.390 0.0141 +T4W C15 N1 TRIPLE n 1.143 0.0104 1.143 0.0104 +T4W C9 S1 SINGLE n 1.777 0.0100 1.777 0.0100 +T4W C1 N SINGLE n 1.454 0.0100 1.454 0.0100 +T4W C2 N SINGLE n 1.337 0.0100 1.337 0.0100 +T4W C2 C3 SINGLE n 1.499 0.0106 1.499 0.0106 +T4W C8 S1 SINGLE n 1.782 0.0100 1.782 0.0100 +T4W C3 C8 DOUBLE y 1.398 0.0101 1.398 0.0101 +T4W C3 C4 SINGLE y 1.395 0.0100 1.395 0.0100 +T4W C7 C8 SINGLE y 1.394 0.0100 1.394 0.0100 +T4W C4 C5 DOUBLE y 1.376 0.0119 1.376 0.0119 +T4W C6 C7 DOUBLE y 1.379 0.0100 1.379 0.0100 +T4W C5 C6 SINGLE y 1.380 0.0109 1.380 0.0109 +T4W C1 H1 SINGLE n 1.092 0.0100 0.979 0.0175 +T4W C1 H2 SINGLE n 1.092 0.0100 0.979 0.0175 +T4W C4 H3 SINGLE n 1.085 0.0150 0.942 0.0169 +T4W C5 H4 SINGLE n 1.085 0.0150 0.943 0.0175 +T4W C6 H5 SINGLE n 1.085 0.0150 0.942 0.0188 +T4W C7 H6 SINGLE n 1.085 0.0150 0.940 0.0159 +T4W N H7 SINGLE n 1.013 0.0120 0.868 0.0200 +T4W C H8 SINGLE n 1.092 0.0100 0.983 0.0128 +T4W C H9 SINGLE n 1.092 0.0100 0.983 0.0128 +T4W C10 H10 SINGLE n 1.085 0.0150 0.944 0.0144 +T4W C11 H11 SINGLE n 1.085 0.0150 0.942 0.0188 +T4W C12 H12 SINGLE n 1.085 0.0150 0.945 0.0183 +T4W C13 H13 SINGLE n 1.085 0.0150 0.941 0.0174 +T4W S H14 SINGLE n 1.338 0.0100 1.212 0.0200 loop_ _chem_comp_angle.comp_id @@ -109,63 +150,63 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -T4W C C1 N 111.410 1.58 -T4W C C1 H1 108.883 1.50 -T4W C C1 H2 108.883 1.50 -T4W N C1 H1 109.052 1.50 -T4W N C1 H2 109.052 1.50 -T4W H1 C1 H2 107.995 1.50 -T4W O C2 N 122.221 1.50 -T4W O C2 C3 120.854 1.50 -T4W N C2 C3 116.925 1.50 -T4W C2 C3 C8 121.685 2.38 -T4W C2 C3 C4 119.245 2.89 -T4W C8 C3 C4 119.070 1.58 -T4W C3 C4 C5 121.073 1.50 -T4W C3 C4 H3 119.315 1.50 -T4W C5 C4 H3 119.621 1.50 -T4W C4 C5 C6 119.926 1.50 -T4W C4 C5 H4 119.992 1.50 -T4W C6 C5 H4 120.083 1.50 -T4W C7 C6 C5 120.061 1.50 -T4W C7 C6 H5 119.869 1.50 -T4W C5 C6 H5 120.070 1.50 -T4W C8 C7 C6 120.520 1.50 -T4W C8 C7 H6 119.375 1.50 -T4W C6 C7 H6 120.105 1.50 -T4W C1 N C2 122.257 1.53 -T4W C1 N H7 118.387 1.89 -T4W C2 N H7 119.356 1.77 -T4W C1 C S 112.239 3.00 -T4W C1 C H8 108.864 1.50 -T4W C1 C H9 108.864 1.50 -T4W S C H8 108.594 1.76 -T4W S C H9 108.594 1.76 -T4W H8 C H9 108.165 1.50 -T4W C11 C10 C9 120.608 1.50 -T4W C11 C10 H10 120.061 1.50 -T4W C9 C10 H10 119.331 1.50 -T4W C12 C11 C10 120.150 1.50 -T4W C12 C11 H11 120.026 1.50 -T4W C10 C11 H11 119.824 1.50 -T4W C13 C12 C11 120.014 1.50 -T4W C13 C12 H12 119.948 1.50 -T4W C11 C12 H12 120.038 1.50 -T4W C12 C13 C14 119.797 1.50 -T4W C12 C13 H13 119.992 1.50 -T4W C14 C13 H13 120.211 1.50 -T4W C13 C14 C15 118.917 1.50 -T4W C13 C14 C9 119.715 1.50 -T4W C15 C14 C9 121.368 2.36 -T4W C14 C15 N1 177.968 1.50 -T4W S1 C8 C3 120.330 2.83 -T4W S1 C8 C7 120.330 2.83 -T4W C3 C8 C7 119.340 1.50 -T4W C14 C9 C10 119.715 1.50 -T4W C14 C9 S1 120.142 2.83 -T4W C10 C9 S1 120.142 2.83 -T4W C S H14 97.089 1.52 -T4W C9 S1 C8 120.000 3.00 +T4W C C1 N 113.145 1.52 +T4W C C1 H1 109.076 1.50 +T4W C C1 H2 109.076 1.50 +T4W N C1 H1 109.088 1.50 +T4W N C1 H2 109.088 1.50 +T4W H1 C1 H2 108.024 1.50 +T4W O C2 N 122.700 1.50 +T4W O C2 C3 119.937 2.73 +T4W N C2 C3 117.362 1.91 +T4W C2 C3 C8 124.083 3.00 +T4W C2 C3 C4 116.844 3.00 +T4W C8 C3 C4 119.073 1.50 +T4W C3 C4 C5 121.123 1.50 +T4W C3 C4 H3 119.293 1.50 +T4W C5 C4 H3 119.584 1.50 +T4W C4 C5 C6 119.989 1.50 +T4W C4 C5 H4 119.950 1.50 +T4W C6 C5 H4 120.061 1.50 +T4W C7 C6 C5 120.096 1.50 +T4W C7 C6 H5 119.851 1.50 +T4W C5 C6 H5 120.053 1.50 +T4W C8 C7 C6 120.426 1.50 +T4W C8 C7 H6 119.337 3.00 +T4W C6 C7 H6 120.242 1.50 +T4W C1 N C2 122.253 2.08 +T4W C1 N H7 118.187 3.00 +T4W C2 N H7 119.560 3.00 +T4W C1 C S 112.610 3.00 +T4W C1 C H8 108.928 1.50 +T4W C1 C H9 108.928 1.50 +T4W S C H8 108.839 2.01 +T4W S C H9 108.839 2.01 +T4W H8 C H9 108.064 1.50 +T4W C11 C10 C9 120.430 1.50 +T4W C11 C10 H10 120.242 1.50 +T4W C9 C10 H10 119.337 3.00 +T4W C12 C11 C10 120.103 1.50 +T4W C12 C11 H11 120.050 1.50 +T4W C10 C11 H11 119.847 1.50 +T4W C13 C12 C11 119.997 1.50 +T4W C13 C12 H12 119.947 1.50 +T4W C11 C12 H12 120.057 1.50 +T4W C12 C13 C14 119.902 1.50 +T4W C12 C13 H13 119.955 1.50 +T4W C14 C13 H13 120.143 1.50 +T4W C13 C14 C15 119.408 1.50 +T4W C13 C14 C9 120.567 1.50 +T4W C15 C14 C9 120.025 1.50 +T4W C14 C15 N1 180.000 3.00 +T4W S1 C8 C3 121.084 3.00 +T4W S1 C8 C7 119.628 3.00 +T4W C3 C8 C7 119.288 1.50 +T4W C14 C9 C10 118.993 1.50 +T4W C14 C9 S1 119.402 1.72 +T4W C10 C9 S1 121.605 3.00 +T4W C S H14 100.624 3.00 +T4W C9 S1 C8 102.573 2.25 loop_ _chem_comp_tor.comp_id @@ -177,26 +218,25 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -T4W sp2_sp3_2 C2 N C1 C 120.000 10.0 6 -T4W sp3_sp3_1 S C C1 N 180.000 10.0 3 -T4W const_sp2_sp2_1 C9 C10 C11 C12 0.000 5.0 2 -T4W const_42 C11 C10 C9 S1 180.000 10.0 2 -T4W const_sp2_sp2_5 C10 C11 C12 C13 0.000 5.0 2 -T4W const_sp2_sp2_9 C11 C12 C13 C14 0.000 5.0 2 -T4W const_14 C12 C13 C14 C15 180.000 10.0 2 -T4W other_tor_1 N1 C15 C14 C13 90.000 10.0 1 -T4W const_20 C15 C14 C9 S1 0.000 10.0 2 -T4W sp2_sp2_11 C3 C8 S1 C9 180.000 5.0 2 -T4W sp2_sp2_1 C14 C9 S1 C8 180.000 5.0 2 -T4W sp2_sp2_9 O C2 C3 C8 0.000 5.0 2 -T4W sp2_sp2_5 O C2 N C1 0.000 5.0 2 -T4W const_24 C2 C3 C8 S1 0.000 10.0 2 -T4W const_47 C2 C3 C4 C5 180.000 10.0 2 -T4W const_37 C3 C4 C5 C6 0.000 10.0 2 -T4W const_33 C4 C5 C6 C7 0.000 10.0 2 -T4W const_29 C5 C6 C7 C8 0.000 10.0 2 -T4W const_26 C6 C7 C8 S1 180.000 10.0 2 -T4W sp3_sp3_10 C1 C S H14 180.000 10.0 3 +T4W sp2_sp3_1 C2 N C1 C 120.000 20.0 6 +T4W sp3_sp3_1 S C C1 N 180.000 10.0 3 +T4W const_0 C9 C10 C11 C12 0.000 0.0 1 +T4W const_1 C11 C10 C9 S1 180.000 0.0 1 +T4W const_2 C10 C11 C12 C13 0.000 0.0 1 +T4W const_3 C11 C12 C13 C14 0.000 0.0 1 +T4W const_4 C12 C13 C14 C15 180.000 0.0 1 +T4W const_5 C15 C14 C9 S1 0.000 0.0 1 +T4W sp2_sp2_1 C3 C8 S1 C9 180.000 5.0 2 +T4W sp2_sp2_2 C14 C9 S1 C8 180.000 5.0 2 +T4W sp2_sp2_3 O C2 C3 C8 0.000 5.0 2 +T4W sp2_sp2_4 O C2 N C1 0.000 5.0 2 +T4W const_6 C2 C3 C8 S1 0.000 0.0 1 +T4W const_7 C2 C3 C4 C5 180.000 0.0 1 +T4W const_8 C3 C4 C5 C6 0.000 0.0 1 +T4W const_9 C4 C5 C6 C7 0.000 0.0 1 +T4W const_10 C5 C6 C7 C8 0.000 0.0 1 +T4W const_11 C6 C7 C8 S1 180.000 0.0 1 +T4W sp3_sp3_2 C1 C S H14 180.000 10.0 3 loop_ _chem_comp_plane_atom.comp_id @@ -209,32 +249,50 @@ T4W plan-1 C12 0.020 T4W plan-1 C13 0.020 T4W plan-1 C14 0.020 T4W plan-1 C15 0.020 -T4W plan-1 C9 0.020 +T4W plan-1 C9 0.020 T4W plan-1 H10 0.020 T4W plan-1 H11 0.020 T4W plan-1 H12 0.020 T4W plan-1 H13 0.020 -T4W plan-1 S1 0.020 -T4W plan-2 C2 0.020 -T4W plan-2 C3 0.020 -T4W plan-2 C4 0.020 -T4W plan-2 C5 0.020 -T4W plan-2 C6 0.020 -T4W plan-2 C7 0.020 -T4W plan-2 C8 0.020 -T4W plan-2 H3 0.020 -T4W plan-2 H4 0.020 -T4W plan-2 H5 0.020 -T4W plan-2 H6 0.020 -T4W plan-2 S1 0.020 -T4W plan-3 C2 0.020 -T4W plan-3 C3 0.020 -T4W plan-3 N 0.020 -T4W plan-3 O 0.020 -T4W plan-4 C1 0.020 -T4W plan-4 C2 0.020 -T4W plan-4 H7 0.020 -T4W plan-4 N 0.020 +T4W plan-1 S1 0.020 +T4W plan-2 C2 0.020 +T4W plan-2 C3 0.020 +T4W plan-2 C4 0.020 +T4W plan-2 C5 0.020 +T4W plan-2 C6 0.020 +T4W plan-2 C7 0.020 +T4W plan-2 C8 0.020 +T4W plan-2 H3 0.020 +T4W plan-2 H4 0.020 +T4W plan-2 H5 0.020 +T4W plan-2 H6 0.020 +T4W plan-2 S1 0.020 +T4W plan-3 C2 0.020 +T4W plan-3 C3 0.020 +T4W plan-3 N 0.020 +T4W plan-3 O 0.020 +T4W plan-4 C1 0.020 +T4W plan-4 C2 0.020 +T4W plan-4 H7 0.020 +T4W plan-4 N 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +T4W ring-1 C10 YES +T4W ring-1 C11 YES +T4W ring-1 C12 YES +T4W ring-1 C13 YES +T4W ring-1 C14 YES +T4W ring-1 C9 YES +T4W ring-2 C3 YES +T4W ring-2 C4 YES +T4W ring-2 C5 YES +T4W ring-2 C6 YES +T4W ring-2 C7 YES +T4W ring-2 C8 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -242,19 +300,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -T4W InChI InChI 1.03 InChI=1S/C16H14N2OS2/c17-11-12-5-1-3-7-14(12)21-15-8-4-2-6-13(15)16(19)18-9-10-20/h1-8,20H,9-10H2,(H,18,19) -T4W InChIKey InChI 1.03 WBGJMSQTNYMXAQ-UHFFFAOYSA-N -T4W SMILES_CANONICAL CACTVS 3.385 SCCNC(=O)c1ccccc1Sc2ccccc2C#N -T4W SMILES CACTVS 3.385 SCCNC(=O)c1ccccc1Sc2ccccc2C#N -T4W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1ccc(c(c1)C#N)Sc2ccccc2C(=O)NCCS -T4W SMILES "OpenEye OEToolkits" 2.0.7 c1ccc(c(c1)C#N)Sc2ccccc2C(=O)NCCS +T4W InChI InChI 1.03 "InChI=1S/C16H14N2OS2/c17-11-12-5-1-3-7-14(12)21-15-8-4-2-6-13(15)16(19)18-9-10-20/h1-8,20H,9-10H2,(H,18,19)" +T4W InChIKey InChI 1.03 WBGJMSQTNYMXAQ-UHFFFAOYSA-N +T4W SMILES_CANONICAL CACTVS 3.385 "SCCNC(=O)c1ccccc1Sc2ccccc2C#N" +T4W SMILES CACTVS 3.385 "SCCNC(=O)c1ccccc1Sc2ccccc2C#N" +T4W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C#N)Sc2ccccc2C(=O)NCCS" +T4W SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C#N)Sc2ccccc2C(=O)NCCS" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -T4W acedrg 243 "dictionary generator" -T4W acedrg_database 11 "data source" -T4W rdkit 2017.03.2 "Chemoinformatics tool" -T4W refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +T4W acedrg 326 "dictionary generator" +T4W acedrg_database 12 "data source" +T4W rdkit 2023.03.3 "Chemoinformatics tool" +T4W servalcat 0.4.120 'optimization tool' diff --git a/t/T6Q.cif b/t/T6Q.cif index abe8a2add..de1c82c42 100644 --- a/t/T6Q.cif +++ b/t/T6Q.cif @@ -7,150 +7,215 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -T6Q T6Q 2-[[3-(4-ethanoyl-1,4-diazepan-1-yl)phenyl]amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile NON-POLYMER 59 33 . +T6Q T6Q "2-[[3-(4-ethanoyl-1,4-diazepan-1-yl)phenyl]amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile" NON-POLYMER 59 33 . data_comp_T6Q loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -T6Q C01 C CH3 0 50.482 -20.249 -8.975 -T6Q N02 N NH1 0 51.365 -19.119 -8.745 -T6Q C03 C CR5 0 51.736 -18.219 -9.765 -T6Q N04 N NRD5 0 51.144 -18.059 -10.961 -T6Q C05 C CR5 0 51.737 -17.100 -11.749 -T6Q C06 C CH3 0 51.182 -16.824 -13.105 -T6Q C07 C CR5 0 52.795 -16.475 -11.141 -T6Q C08 C CR6 0 53.713 -15.447 -11.648 -T6Q N09 N NRD6 0 54.967 -15.846 -11.902 -T6Q C10 C CR6 0 55.879 -14.986 -12.400 -T6Q N11 N NH1 0 57.116 -15.552 -12.617 -T6Q C12 C CR6 0 57.563 -16.852 -12.231 -T6Q C13 C CR16 0 58.783 -17.049 -11.592 -T6Q C14 C CR16 0 59.148 -18.326 -11.196 -T6Q C15 C CR16 0 58.307 -19.409 -11.413 -T6Q C16 C CR6 0 57.061 -19.227 -12.068 -T6Q N17 N N 0 56.165 -20.259 -12.274 -T6Q C18 C CH2 0 56.546 -21.674 -12.202 -T6Q C19 C CH2 0 56.251 -22.278 -10.831 -T6Q C20 C CH2 0 54.960 -21.790 -10.195 -T6Q N21 N N 0 53.781 -21.939 -11.074 -T6Q C22 C C 0 52.786 -22.850 -10.790 -T6Q C23 C CH3 0 51.576 -23.109 -11.636 -T6Q O24 O O 0 52.821 -23.552 -9.780 -T6Q C25 C CH2 0 53.713 -21.105 -12.287 -T6Q C26 C CH2 0 54.733 -19.983 -12.445 -T6Q C27 C CR16 0 56.719 -17.933 -12.460 -T6Q N28 N NRD6 0 55.610 -13.685 -12.660 -T6Q C29 C CR16 0 54.361 -13.265 -12.410 -T6Q C30 C CR6 0 53.365 -14.112 -11.905 -T6Q C31 C CSP 0 52.051 -13.582 -11.664 -T6Q N32 N NSP 0 50.987 -13.191 -11.473 -T6Q S33 S S2 0 53.024 -17.161 -9.637 -T6Q H011 H H 0 50.006 -20.168 -9.813 -T6Q H012 H H 0 49.830 -20.310 -8.262 -T6Q H013 H H 0 50.991 -21.073 -8.992 -T6Q H02 H H 0 51.686 -18.994 -7.941 -T6Q H061 H H 0 51.724 -16.156 -13.553 -T6Q H062 H H 0 50.273 -16.497 -13.023 -T6Q H063 H H 0 51.184 -17.641 -13.628 -T6Q H11 H H 0 57.693 -15.052 -13.042 -T6Q H13 H H 0 59.359 -16.319 -11.437 -T6Q H14 H H 0 59.982 -18.462 -10.768 -T6Q H15 H H 0 58.577 -20.266 -11.135 -T6Q H181 H H 0 56.057 -22.173 -12.886 -T6Q H182 H H 0 57.498 -21.769 -12.399 -T6Q H191 H H 0 56.997 -22.068 -10.233 -T6Q H192 H H 0 56.210 -23.252 -10.924 -T6Q H201 H H 0 55.056 -20.847 -9.942 -T6Q H202 H H 0 54.816 -22.293 -9.366 -T6Q H231 H H 0 51.615 -22.598 -12.458 -T6Q H232 H H 0 50.778 -22.860 -11.142 -T6Q H233 H H 0 51.534 -24.054 -11.854 -T6Q H251 H H 0 52.825 -20.690 -12.319 -T6Q H252 H H 0 53.782 -21.693 -13.069 -T6Q H261 H H 0 54.607 -19.606 -13.343 -T6Q H262 H H 0 54.481 -19.282 -11.803 -T6Q H27 H H 0 55.898 -17.784 -12.881 -T6Q H29 H H 0 54.143 -12.364 -12.580 +T6Q C01 C01 C CH3 0 49.931 -19.589 -8.727 +T6Q N02 N02 N NH1 0 51.170 -18.844 -8.821 +T6Q C03 C03 C CR5 0 51.456 -17.902 -9.755 +T6Q N04 N04 N N20 0 50.645 -17.476 -10.722 +T6Q C05 C05 C CR5 0 51.228 -16.488 -11.492 +T6Q C06 C06 C CH3 0 50.390 -15.987 -12.632 +T6Q C07 C07 C CR5 0 52.546 -16.200 -11.200 +T6Q C08 C08 C CR6 0 53.528 -15.244 -11.693 +T6Q N09 N09 N N20 0 54.765 -15.775 -11.725 +T6Q C10 C10 C CR6 0 55.783 -15.024 -12.152 +T6Q N11 N11 N NH1 0 57.029 -15.605 -12.241 +T6Q C12 C12 C CR6 0 57.484 -16.958 -12.108 +T6Q C13 C13 C CR16 0 58.820 -17.179 -11.804 +T6Q C14 C14 C CR16 0 59.283 -18.471 -11.670 +T6Q C15 C15 C CR16 0 58.455 -19.557 -11.885 +T6Q C16 C16 C CR6 0 57.082 -19.384 -12.214 +T6Q N17 N17 N NH0 0 56.226 -20.466 -12.448 +T6Q C18 C18 C CH2 0 56.710 -21.844 -12.692 +T6Q C19 C19 C CH2 0 56.811 -22.752 -11.459 +T6Q C20 C20 C CH2 0 55.697 -22.723 -10.397 +T6Q N21 N21 N NH0 0 54.371 -22.293 -10.910 +T6Q C22 C22 C C 0 53.412 -23.230 -11.312 +T6Q C23 C23 C CH3 0 51.997 -22.845 -11.753 +T6Q O24 O24 O O 0 53.665 -24.427 -11.357 +T6Q C25 C25 C CH2 0 54.171 -20.835 -11.048 +T6Q C26 C26 C CH2 0 54.753 -20.353 -12.377 +T6Q C27 C27 C CR16 0 56.647 -18.048 -12.351 +T6Q N28 N28 N N20 0 55.702 -13.716 -12.471 +T6Q C29 C29 C CR16 0 54.505 -13.161 -12.379 +T6Q C30 C30 C CR6 0 53.377 -13.875 -11.973 +T6Q C31 C31 C CSP 0 52.114 -13.197 -11.890 +T6Q N32 N32 N NSP 0 51.113 -12.650 -11.822 +T6Q S33 S33 S S2 0 52.999 -17.128 -9.795 +T6Q H011 H011 H H 0 49.368 -19.404 -9.491 +T6Q H012 H012 H H 0 49.463 -19.337 -7.918 +T6Q H013 H013 H H 0 50.125 -20.537 -8.699 +T6Q H02 H02 H H 0 51.769 -19.017 -8.235 +T6Q H061 H061 H H 0 50.881 -15.320 -13.132 +T6Q H062 H062 H H 0 49.572 -15.598 -12.287 +T6Q H063 H063 H H 0 50.171 -16.727 -13.220 +T6Q H11 H11 H H 0 57.664 -15.025 -12.426 +T6Q H13 H13 H H 0 59.395 -16.450 -11.642 +T6Q H14 H14 H H 0 60.187 -18.617 -11.439 +T6Q H15 H15 H H 0 58.810 -20.419 -11.784 +T6Q H181 H181 H H 0 57.587 -21.802 -13.118 +T6Q H182 H182 H H 0 56.112 -22.278 -13.335 +T6Q H191 H191 H H 0 57.660 -22.534 -11.022 +T6Q H192 H192 H H 0 56.897 -23.669 -11.793 +T6Q H201 H201 H H 0 55.971 -22.125 -9.676 +T6Q H202 H202 H H 0 55.615 -23.614 -10.009 +T6Q H231 H231 H H 0 52.038 -22.318 -12.566 +T6Q H232 H232 H H 0 51.561 -22.337 -11.052 +T6Q H233 H233 H H 0 51.480 -23.647 -11.926 +T6Q H251 H251 H H 0 54.617 -20.362 -10.314 +T6Q H252 H252 H H 0 53.222 -20.608 -11.007 +T6Q H261 H261 H H 0 54.354 -20.881 -13.096 +T6Q H262 H262 H H 0 54.476 -19.441 -12.513 +T6Q H27 H27 H H 0 55.764 -17.877 -12.580 +T6Q H29 H29 H H 0 54.412 -12.248 -12.597 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +T6Q C01 C(NC[5a]H)(H)3 +T6Q N02 N(C[5a]N[5a]S[5a])(CH3)(H) +T6Q C03 C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|C<4>} +T6Q N04 N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<3>} +T6Q C05 C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CH3){1|C<3>,1|N<2>,1|N<3>} +T6Q C06 C(C[5a]C[5a]N[5a])(H)3 +T6Q C07 C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]C)(S[5a]C[5a]){1|C<2>,1|N<3>,2|C<3>} +T6Q C08 C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]C)(N[6a]C[6a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>,2|N<2>} +T6Q N09 N[6a](C[6a]C[5a]C[6a])(C[6a]N[6a]N){1|C<2>,1|S<2>,2|C<3>} +T6Q C10 C[6a](N[6a]C[6a])2(NC[6a]H){1|H<1>,2|C<3>} +T6Q N11 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +T6Q C12 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,1|H<1>,1|N<3>} +T6Q C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +T6Q C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|N<3>} +T6Q C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +T6Q C16 C[6a](C[6a]C[6a]H)2(NCC){1|C<3>,1|H<1>,1|N<3>} +T6Q N17 N(C[6a]C[6a]2)(CCHH)2 +T6Q C18 C(NC[6a]C)(CCHH)(H)2 +T6Q C19 C(CHHN)2(H)2 +T6Q C20 C(CCHH)(NCC)(H)2 +T6Q N21 N(CCHH)2(CCO) +T6Q C22 C(CH3)(NCC)(O) +T6Q C23 C(CNO)(H)3 +T6Q O24 O(CCN) +T6Q C25 C(CHHN)(NCC)(H)2 +T6Q C26 C(NC[6a]C)(CHHN)(H)2 +T6Q C27 C[6a](C[6a]C[6a]N)2(H){1|C<3>,2|H<1>} +T6Q N28 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){1|C<2>,1|C<3>} +T6Q C29 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,1|N<2>,1|N<3>} +T6Q C30 C[6a](C[6a]C[5a]N[6a])(C[6a]N[6a]H)(CN){1|S<2>,2|C<3>} +T6Q C31 C(C[6a]C[6a]2)(N) +T6Q N32 N(CC[6a]) +T6Q S33 S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N){1|C<3>,1|C<4>,1|N<2>} +T6Q H011 H(CHHN) +T6Q H012 H(CHHN) +T6Q H013 H(CHHN) +T6Q H02 H(NC[5a]C) +T6Q H061 H(CC[5a]HH) +T6Q H062 H(CC[5a]HH) +T6Q H063 H(CC[5a]HH) +T6Q H11 H(NC[6a]2) +T6Q H13 H(C[6a]C[6a]2) +T6Q H14 H(C[6a]C[6a]2) +T6Q H15 H(C[6a]C[6a]2) +T6Q H181 H(CCHN) +T6Q H182 H(CCHN) +T6Q H191 H(CCCH) +T6Q H192 H(CCCH) +T6Q H201 H(CCHN) +T6Q H202 H(CCHN) +T6Q H231 H(CCHH) +T6Q H232 H(CCHH) +T6Q H233 H(CCHH) +T6Q H251 H(CCHN) +T6Q H252 H(CCHN) +T6Q H261 H(CCHN) +T6Q H262 H(CCHN) +T6Q H27 H(C[6a]C[6a]2) +T6Q H29 H(C[6a]C[6a]N[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -T6Q C01 N02 SINGLE n 1.450 0.0100 1.450 0.0100 -T6Q N02 C03 SINGLE n 1.402 0.0200 1.402 0.0200 -T6Q C03 N04 DOUBLE y 1.335 0.0145 1.335 0.0145 -T6Q C03 S33 SINGLE y 1.695 0.0200 1.695 0.0200 -T6Q N04 C05 SINGLE y 1.339 0.0200 1.339 0.0200 -T6Q C05 C06 SINGLE n 1.491 0.0100 1.491 0.0100 -T6Q C05 C07 DOUBLE y 1.358 0.0182 1.358 0.0182 -T6Q C07 C08 SINGLE n 1.467 0.0108 1.467 0.0108 -T6Q C07 S33 SINGLE y 1.695 0.0200 1.695 0.0200 -T6Q C08 N09 DOUBLE y 1.344 0.0127 1.344 0.0127 -T6Q C08 C30 SINGLE y 1.402 0.0100 1.402 0.0100 -T6Q N09 C10 SINGLE y 1.342 0.0113 1.342 0.0113 -T6Q C10 N11 SINGLE n 1.368 0.0100 1.368 0.0100 -T6Q C10 N28 DOUBLE y 1.348 0.0100 1.348 0.0100 -T6Q N11 C12 SINGLE n 1.421 0.0100 1.421 0.0100 -T6Q C12 C13 DOUBLE y 1.389 0.0100 1.389 0.0100 -T6Q C12 C27 SINGLE y 1.386 0.0100 1.386 0.0100 -T6Q C13 C14 SINGLE y 1.383 0.0100 1.383 0.0100 -T6Q C14 C15 DOUBLE y 1.383 0.0100 1.383 0.0100 -T6Q C15 C16 SINGLE y 1.409 0.0111 1.409 0.0111 -T6Q C16 N17 SINGLE n 1.367 0.0100 1.367 0.0100 -T6Q C16 C27 DOUBLE y 1.389 0.0100 1.389 0.0100 -T6Q N17 C18 SINGLE n 1.463 0.0100 1.463 0.0100 -T6Q N17 C26 SINGLE n 1.457 0.0100 1.457 0.0100 -T6Q C18 C19 SINGLE n 1.525 0.0125 1.525 0.0125 -T6Q C19 C20 SINGLE n 1.515 0.0142 1.515 0.0142 -T6Q C20 N21 SINGLE n 1.470 0.0100 1.470 0.0100 -T6Q N21 C22 SINGLE n 1.334 0.0200 1.334 0.0200 -T6Q N21 C25 SINGLE n 1.465 0.0100 1.465 0.0100 -T6Q C22 C23 SINGLE n 1.495 0.0100 1.495 0.0100 -T6Q C22 O24 DOUBLE n 1.229 0.0102 1.229 0.0102 -T6Q C25 C26 SINGLE n 1.519 0.0100 1.519 0.0100 -T6Q N28 C29 SINGLE y 1.333 0.0100 1.333 0.0100 -T6Q C29 C30 DOUBLE y 1.393 0.0131 1.393 0.0131 -T6Q C30 C31 SINGLE n 1.436 0.0100 1.436 0.0100 -T6Q C31 N32 TRIPLE n 1.149 0.0200 1.149 0.0200 -T6Q C01 H011 SINGLE n 1.089 0.0100 0.968 0.0200 -T6Q C01 H012 SINGLE n 1.089 0.0100 0.968 0.0200 -T6Q C01 H013 SINGLE n 1.089 0.0100 0.968 0.0200 -T6Q N02 H02 SINGLE n 1.016 0.0100 0.875 0.0106 -T6Q C06 H061 SINGLE n 1.089 0.0100 0.970 0.0153 -T6Q C06 H062 SINGLE n 1.089 0.0100 0.970 0.0153 -T6Q C06 H063 SINGLE n 1.089 0.0100 0.970 0.0153 -T6Q N11 H11 SINGLE n 1.016 0.0100 0.874 0.0200 -T6Q C13 H13 SINGLE n 1.082 0.0130 0.943 0.0178 -T6Q C14 H14 SINGLE n 1.082 0.0130 0.947 0.0200 -T6Q C15 H15 SINGLE n 1.082 0.0130 0.943 0.0178 -T6Q C18 H181 SINGLE n 1.089 0.0100 0.979 0.0121 -T6Q C18 H182 SINGLE n 1.089 0.0100 0.979 0.0121 -T6Q C19 H191 SINGLE n 1.089 0.0100 0.979 0.0161 -T6Q C19 H192 SINGLE n 1.089 0.0100 0.979 0.0161 -T6Q C20 H201 SINGLE n 1.089 0.0100 0.981 0.0152 -T6Q C20 H202 SINGLE n 1.089 0.0100 0.981 0.0152 -T6Q C23 H231 SINGLE n 1.089 0.0100 0.971 0.0140 -T6Q C23 H232 SINGLE n 1.089 0.0100 0.971 0.0140 -T6Q C23 H233 SINGLE n 1.089 0.0100 0.971 0.0140 -T6Q C25 H251 SINGLE n 1.089 0.0100 0.981 0.0152 -T6Q C25 H252 SINGLE n 1.089 0.0100 0.981 0.0152 -T6Q C26 H261 SINGLE n 1.089 0.0100 0.982 0.0119 -T6Q C26 H262 SINGLE n 1.089 0.0100 0.982 0.0119 -T6Q C27 H27 SINGLE n 1.082 0.0130 0.946 0.0200 -T6Q C29 H29 SINGLE n 1.082 0.0130 0.943 0.0188 +T6Q C01 N02 SINGLE n 1.445 0.0100 1.445 0.0100 +T6Q N02 C03 SINGLE n 1.346 0.0140 1.346 0.0140 +T6Q C03 N04 DOUBLE y 1.316 0.0200 1.316 0.0200 +T6Q C03 S33 SINGLE y 1.736 0.0173 1.736 0.0173 +T6Q N04 C05 SINGLE y 1.377 0.0107 1.377 0.0107 +T6Q C05 C06 SINGLE n 1.500 0.0100 1.500 0.0100 +T6Q C05 C07 DOUBLE y 1.375 0.0100 1.375 0.0100 +T6Q C07 C08 SINGLE n 1.451 0.0100 1.451 0.0100 +T6Q C07 S33 SINGLE y 1.745 0.0100 1.745 0.0100 +T6Q C08 N09 DOUBLE y 1.348 0.0100 1.348 0.0100 +T6Q C08 C30 SINGLE y 1.402 0.0109 1.402 0.0109 +T6Q N09 C10 SINGLE y 1.335 0.0100 1.335 0.0100 +T6Q C10 N11 SINGLE n 1.369 0.0100 1.369 0.0100 +T6Q C10 N28 DOUBLE y 1.347 0.0100 1.347 0.0100 +T6Q N11 C12 SINGLE n 1.424 0.0100 1.424 0.0100 +T6Q C12 C13 DOUBLE y 1.390 0.0108 1.390 0.0108 +T6Q C12 C27 SINGLE y 1.388 0.0160 1.388 0.0160 +T6Q C13 C14 SINGLE y 1.382 0.0104 1.382 0.0104 +T6Q C14 C15 DOUBLE y 1.382 0.0104 1.382 0.0104 +T6Q C15 C16 SINGLE y 1.405 0.0126 1.405 0.0126 +T6Q C16 N17 SINGLE n 1.369 0.0100 1.369 0.0100 +T6Q C16 C27 DOUBLE y 1.402 0.0100 1.402 0.0100 +T6Q N17 C18 SINGLE n 1.462 0.0100 1.462 0.0100 +T6Q N17 C26 SINGLE n 1.459 0.0100 1.459 0.0100 +T6Q C18 C19 SINGLE n 1.505 0.0200 1.505 0.0200 +T6Q C19 C20 SINGLE n 1.512 0.0200 1.512 0.0200 +T6Q C20 N21 SINGLE n 1.470 0.0106 1.470 0.0106 +T6Q N21 C22 SINGLE n 1.324 0.0200 1.324 0.0200 +T6Q N21 C25 SINGLE n 1.464 0.0100 1.464 0.0100 +T6Q C22 C23 SINGLE n 1.503 0.0200 1.503 0.0200 +T6Q C22 O24 DOUBLE n 1.222 0.0100 1.222 0.0100 +T6Q C25 C26 SINGLE n 1.521 0.0144 1.521 0.0144 +T6Q N28 C29 SINGLE y 1.322 0.0100 1.322 0.0100 +T6Q C29 C30 DOUBLE y 1.393 0.0149 1.393 0.0149 +T6Q C30 C31 SINGLE n 1.436 0.0100 1.436 0.0100 +T6Q C31 N32 TRIPLE n 1.143 0.0104 1.143 0.0104 +T6Q C01 H011 SINGLE n 1.092 0.0100 0.968 0.0191 +T6Q C01 H012 SINGLE n 1.092 0.0100 0.968 0.0191 +T6Q C01 H013 SINGLE n 1.092 0.0100 0.968 0.0191 +T6Q N02 H02 SINGLE n 1.013 0.0120 0.855 0.0124 +T6Q C06 H061 SINGLE n 1.092 0.0100 0.969 0.0140 +T6Q C06 H062 SINGLE n 1.092 0.0100 0.969 0.0140 +T6Q C06 H063 SINGLE n 1.092 0.0100 0.969 0.0140 +T6Q N11 H11 SINGLE n 1.013 0.0120 0.876 0.0200 +T6Q C13 H13 SINGLE n 1.085 0.0150 0.942 0.0189 +T6Q C14 H14 SINGLE n 1.085 0.0150 0.945 0.0200 +T6Q C15 H15 SINGLE n 1.085 0.0150 0.942 0.0189 +T6Q C18 H181 SINGLE n 1.092 0.0100 0.978 0.0140 +T6Q C18 H182 SINGLE n 1.092 0.0100 0.978 0.0140 +T6Q C19 H191 SINGLE n 1.092 0.0100 0.979 0.0176 +T6Q C19 H192 SINGLE n 1.092 0.0100 0.979 0.0176 +T6Q C20 H201 SINGLE n 1.092 0.0100 0.976 0.0101 +T6Q C20 H202 SINGLE n 1.092 0.0100 0.976 0.0101 +T6Q C23 H231 SINGLE n 1.092 0.0100 0.969 0.0173 +T6Q C23 H232 SINGLE n 1.092 0.0100 0.969 0.0173 +T6Q C23 H233 SINGLE n 1.092 0.0100 0.969 0.0173 +T6Q C25 H251 SINGLE n 1.092 0.0100 0.979 0.0152 +T6Q C25 H252 SINGLE n 1.092 0.0100 0.979 0.0152 +T6Q C26 H261 SINGLE n 1.092 0.0100 0.975 0.0200 +T6Q C26 H262 SINGLE n 1.092 0.0100 0.975 0.0200 +T6Q C27 H27 SINGLE n 1.085 0.0150 0.944 0.0200 +T6Q C29 H29 SINGLE n 1.085 0.0150 0.943 0.0180 loop_ _chem_comp_angle.comp_id @@ -159,113 +224,113 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -T6Q N02 C01 H011 110.837 2.49 -T6Q N02 C01 H012 110.837 2.49 -T6Q N02 C01 H013 110.837 2.49 -T6Q H011 C01 H012 108.825 2.09 -T6Q H011 C01 H013 108.825 2.09 -T6Q H012 C01 H013 108.825 2.09 -T6Q C01 N02 C03 120.999 2.32 -T6Q C01 N02 H02 119.546 2.16 -T6Q C03 N02 H02 119.455 2.44 -T6Q N02 C03 N04 127.163 2.98 -T6Q N02 C03 S33 124.915 3.00 -T6Q N04 C03 S33 107.922 3.00 -T6Q C03 N04 C05 107.030 1.65 -T6Q N04 C05 C06 120.704 1.50 -T6Q N04 C05 C07 109.203 1.50 -T6Q C06 C05 C07 130.093 2.84 -T6Q C05 C06 H061 109.591 1.50 -T6Q C05 C06 H062 109.591 1.50 -T6Q C05 C06 H063 109.591 1.50 -T6Q H061 C06 H062 109.354 1.50 -T6Q H061 C06 H063 109.354 1.50 -T6Q H062 C06 H063 109.354 1.50 -T6Q C05 C07 C08 130.995 3.00 -T6Q C05 C07 S33 107.922 3.00 -T6Q C08 C07 S33 121.083 3.00 -T6Q C07 C08 N09 118.183 1.60 -T6Q C07 C08 C30 122.095 1.64 -T6Q N09 C08 C30 119.722 1.50 -T6Q C08 N09 C10 117.863 1.50 -T6Q N09 C10 N11 118.558 2.95 -T6Q N09 C10 N28 123.823 1.50 -T6Q N11 C10 N28 117.619 2.94 -T6Q C10 N11 C12 129.384 1.99 -T6Q C10 N11 H11 114.882 1.54 -T6Q C12 N11 H11 115.734 1.50 -T6Q N11 C12 C13 118.835 3.00 -T6Q N11 C12 C27 120.864 1.96 -T6Q C13 C12 C27 120.301 1.50 -T6Q C12 C13 C14 120.173 1.50 -T6Q C12 C13 H13 119.789 1.50 -T6Q C14 C13 H13 120.039 1.50 -T6Q C13 C14 C15 121.133 1.50 -T6Q C13 C14 H14 119.433 1.50 -T6Q C15 C14 H14 119.433 1.50 -T6Q C14 C15 C16 120.387 1.50 -T6Q C14 C15 H15 120.008 1.50 -T6Q C16 C15 H15 119.605 1.50 -T6Q C15 C16 N17 120.507 1.50 -T6Q C15 C16 C27 119.082 1.50 -T6Q N17 C16 C27 120.411 1.50 -T6Q C16 N17 C18 121.772 1.50 -T6Q C16 N17 C26 121.321 1.50 -T6Q C18 N17 C26 116.907 1.50 -T6Q N17 C18 C19 113.742 1.61 -T6Q N17 C18 H181 108.504 1.50 -T6Q N17 C18 H182 108.504 1.50 -T6Q C19 C18 H181 108.916 1.50 -T6Q C19 C18 H182 108.916 1.50 -T6Q H181 C18 H182 107.869 1.50 -T6Q C18 C19 C20 113.712 1.68 -T6Q C18 C19 H191 108.442 1.77 -T6Q C18 C19 H192 108.442 1.77 -T6Q C20 C19 H191 108.861 1.50 -T6Q C20 C19 H192 108.861 1.50 -T6Q H191 C19 H192 107.594 1.73 -T6Q C19 C20 N21 113.303 1.62 -T6Q C19 C20 H201 108.842 1.50 -T6Q C19 C20 H202 108.842 1.50 -T6Q N21 C20 H201 108.589 1.50 -T6Q N21 C20 H202 108.589 1.50 -T6Q H201 C20 H202 107.673 1.50 -T6Q C20 N21 C22 121.621 3.00 -T6Q C20 N21 C25 116.758 1.50 -T6Q C22 N21 C25 121.621 3.00 -T6Q N21 C22 C23 117.631 3.00 -T6Q N21 C22 O24 121.271 2.26 -T6Q C23 C22 O24 121.098 3.00 -T6Q C22 C23 H231 109.549 1.50 -T6Q C22 C23 H232 109.549 1.50 -T6Q C22 C23 H233 109.549 1.50 -T6Q H231 C23 H232 109.365 1.50 -T6Q H231 C23 H233 109.365 1.50 -T6Q H232 C23 H233 109.365 1.50 -T6Q N21 C25 C26 113.395 1.61 -T6Q N21 C25 H251 109.037 1.50 -T6Q N21 C25 H252 109.037 1.50 -T6Q C26 C25 H251 108.890 1.50 -T6Q C26 C25 H252 108.890 1.50 -T6Q H251 C25 H252 107.844 1.50 -T6Q N17 C26 C25 113.499 1.96 -T6Q N17 C26 H261 108.750 1.50 -T6Q N17 C26 H262 108.750 1.50 -T6Q C25 C26 H261 108.658 1.50 -T6Q C25 C26 H262 108.658 1.50 -T6Q H261 C26 H262 107.732 1.50 -T6Q C12 C27 C16 118.924 1.76 -T6Q C12 C27 H27 120.549 1.50 -T6Q C16 C27 H27 120.527 1.50 -T6Q C10 N28 C29 116.322 1.50 -T6Q N28 C29 C30 122.711 1.50 -T6Q N28 C29 H29 118.710 1.50 -T6Q C30 C29 H29 118.579 1.50 -T6Q C08 C30 C29 119.560 1.50 -T6Q C08 C30 C31 122.582 1.50 -T6Q C29 C30 C31 117.859 3.00 -T6Q C30 C31 N32 177.968 1.50 -T6Q C03 S33 C07 107.922 3.00 +T6Q N02 C01 H011 109.471 1.50 +T6Q N02 C01 H012 109.471 1.50 +T6Q N02 C01 H013 109.471 1.50 +T6Q H011 C01 H012 108.992 3.00 +T6Q H011 C01 H013 108.992 3.00 +T6Q H012 C01 H013 108.992 3.00 +T6Q C01 N02 C03 121.495 2.42 +T6Q C01 N02 H02 119.544 2.13 +T6Q C03 N02 H02 118.960 1.50 +T6Q N02 C03 N04 124.657 1.50 +T6Q N02 C03 S33 122.407 2.17 +T6Q N04 C03 S33 112.937 1.50 +T6Q C03 N04 C05 109.721 1.50 +T6Q N04 C05 C06 116.873 1.50 +T6Q N04 C05 C07 115.229 1.50 +T6Q C06 C05 C07 127.898 1.50 +T6Q C05 C06 H061 109.455 1.50 +T6Q C05 C06 H062 109.455 1.50 +T6Q C05 C06 H063 109.455 1.50 +T6Q H061 C06 H062 109.316 1.72 +T6Q H061 C06 H063 109.316 1.72 +T6Q H062 C06 H063 109.316 1.72 +T6Q C05 C07 C08 132.369 1.50 +T6Q C05 C07 S33 109.164 1.50 +T6Q C08 C07 S33 118.467 2.77 +T6Q C07 C08 N09 115.790 2.41 +T6Q C07 C08 C30 124.582 1.92 +T6Q N09 C08 C30 119.628 1.50 +T6Q C08 N09 C10 116.766 1.50 +T6Q N09 C10 N11 118.775 1.50 +T6Q N09 C10 N28 125.875 1.50 +T6Q N11 C10 N28 115.350 3.00 +T6Q C10 N11 C12 129.169 3.00 +T6Q C10 N11 H11 114.799 3.00 +T6Q C12 N11 H11 116.032 3.00 +T6Q N11 C12 C13 119.031 3.00 +T6Q N11 C12 C27 120.573 3.00 +T6Q C13 C12 C27 120.397 1.50 +T6Q C12 C13 C14 120.057 1.50 +T6Q C12 C13 H13 119.849 1.50 +T6Q C14 C13 H13 120.094 1.50 +T6Q C13 C14 C15 121.049 1.50 +T6Q C13 C14 H14 119.475 1.50 +T6Q C15 C14 H14 119.475 1.50 +T6Q C14 C15 C16 120.405 1.50 +T6Q C14 C15 H15 120.024 1.50 +T6Q C16 C15 H15 119.572 1.50 +T6Q C15 C16 N17 120.448 1.50 +T6Q C15 C16 C27 119.237 1.50 +T6Q N17 C16 C27 120.314 1.50 +T6Q C16 N17 C18 121.436 2.13 +T6Q C16 N17 C26 121.384 1.50 +T6Q C18 N17 C26 117.181 1.53 +T6Q N17 C18 C19 113.678 3.00 +T6Q N17 C18 H181 108.760 1.50 +T6Q N17 C18 H182 108.760 1.50 +T6Q C19 C18 H181 108.906 1.50 +T6Q C19 C18 H182 108.906 1.50 +T6Q H181 C18 H182 107.917 1.50 +T6Q C18 C19 C20 114.281 3.00 +T6Q C18 C19 H191 108.453 3.00 +T6Q C18 C19 H192 108.453 3.00 +T6Q C20 C19 H191 108.948 1.50 +T6Q C20 C19 H192 108.948 1.50 +T6Q H191 C19 H192 107.601 2.35 +T6Q C19 C20 N21 112.919 1.76 +T6Q C19 C20 H201 108.861 1.50 +T6Q C19 C20 H202 108.861 1.50 +T6Q N21 C20 H201 108.790 1.50 +T6Q N21 C20 H202 108.790 1.50 +T6Q H201 C20 H202 107.637 1.50 +T6Q C20 N21 C22 122.791 3.00 +T6Q C20 N21 C25 117.897 2.49 +T6Q C22 N21 C25 119.313 1.50 +T6Q N21 C22 C23 117.953 1.50 +T6Q N21 C22 O24 120.876 1.50 +T6Q C23 C22 O24 121.171 3.00 +T6Q C22 C23 H231 109.475 1.50 +T6Q C22 C23 H232 109.475 1.50 +T6Q C22 C23 H233 109.475 1.50 +T6Q H231 C23 H232 109.363 2.66 +T6Q H231 C23 H233 109.363 2.66 +T6Q H232 C23 H233 109.363 2.66 +T6Q N21 C25 C26 111.088 3.00 +T6Q N21 C25 H251 109.317 1.50 +T6Q N21 C25 H252 109.317 1.50 +T6Q C26 C25 H251 109.163 1.50 +T6Q C26 C25 H252 109.163 1.50 +T6Q H251 C25 H252 107.919 1.50 +T6Q N17 C26 C25 113.320 3.00 +T6Q N17 C26 H261 108.929 1.50 +T6Q N17 C26 H262 108.929 1.50 +T6Q C25 C26 H261 108.980 1.50 +T6Q C25 C26 H262 108.980 1.50 +T6Q H261 C26 H262 108.199 1.50 +T6Q C12 C27 C16 118.855 3.00 +T6Q C12 C27 H27 120.674 1.50 +T6Q C16 C27 H27 120.471 1.50 +T6Q C10 N28 C29 116.043 1.50 +T6Q N28 C29 C30 122.162 1.50 +T6Q N28 C29 H29 118.755 1.50 +T6Q C30 C29 H29 119.083 1.50 +T6Q C08 C30 C29 119.526 3.00 +T6Q C08 C30 C31 121.020 1.50 +T6Q C29 C30 C31 119.454 1.50 +T6Q C30 C31 N32 180.000 3.00 +T6Q C03 S33 C07 92.949 1.50 loop_ _chem_comp_tor.comp_id @@ -277,40 +342,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -T6Q sp2_sp3_1 C03 N02 C01 H011 0.000 10.0 6 -T6Q sp2_sp2_13 C13 C12 N11 C10 180.000 5.0 2 -T6Q const_25 N11 C12 C13 C14 180.000 10.0 2 -T6Q const_51 N11 C12 C27 C16 180.000 10.0 2 -T6Q const_27 C12 C13 C14 C15 0.000 10.0 2 -T6Q const_31 C13 C14 C15 C16 0.000 10.0 2 -T6Q const_36 C14 C15 C16 N17 180.000 10.0 2 -T6Q sp2_sp2_17 C15 C16 N17 C18 180.000 5.0 2 -T6Q const_41 N17 C16 C27 C12 180.000 10.0 2 -T6Q sp2_sp3_17 C26 N17 C18 C19 -60.000 10.0 6 -T6Q sp2_sp3_23 C18 N17 C26 C25 -60.000 10.0 6 -T6Q sp3_sp3_1 N17 C18 C19 C20 180.000 10.0 3 -T6Q sp3_sp3_10 C18 C19 C20 N21 180.000 10.0 3 -T6Q sp2_sp3_26 C22 N21 C20 C19 120.000 10.0 6 -T6Q sp2_sp2_1 N04 C03 N02 C01 180.000 5.0 2 -T6Q sp2_sp2_21 C23 C22 N21 C20 180.000 5.0 2 -T6Q sp2_sp3_32 C20 N21 C25 C26 120.000 10.0 6 -T6Q sp2_sp3_37 N21 C22 C23 H231 0.000 10.0 6 -T6Q sp3_sp3_19 N21 C25 C26 N17 180.000 10.0 3 -T6Q const_17 C30 C29 N28 C10 0.000 10.0 2 -T6Q const_20 N28 C29 C30 C31 180.000 10.0 2 -T6Q other_tor_1 N32 C31 C30 C08 90.000 10.0 1 -T6Q const_sp2_sp2_2 N02 C03 N04 C05 180.000 5.0 2 -T6Q const_44 N02 C03 S33 C07 180.000 10.0 2 -T6Q const_sp2_sp2_4 C06 C05 N04 C03 180.000 5.0 2 -T6Q sp2_sp3_7 N04 C05 C06 H061 150.000 10.0 6 -T6Q const_sp2_sp2_8 C06 C05 C07 C08 0.000 5.0 2 -T6Q const_sp2_sp2_9 C05 C07 S33 C03 0.000 5.0 2 -T6Q sp2_sp2_6 C05 C07 C08 N09 0.000 5.0 2 -T6Q const_48 C07 C08 C30 C31 0.000 10.0 2 -T6Q const_12 C07 C08 N09 C10 180.000 10.0 2 -T6Q const_14 N11 C10 N09 C08 180.000 10.0 2 -T6Q sp2_sp2_9 N09 C10 N11 C12 180.000 5.0 2 -T6Q const_16 N11 C10 N28 C29 180.000 10.0 2 +T6Q sp2_sp3_1 C03 N02 C01 H011 0.000 20.0 6 +T6Q sp2_sp2_1 C13 C12 N11 C10 180.000 5.0 2 +T6Q const_0 N11 C12 C13 C14 180.000 0.0 1 +T6Q const_1 N11 C12 C27 C16 180.000 0.0 1 +T6Q const_2 C12 C13 C14 C15 0.000 0.0 1 +T6Q const_3 C13 C14 C15 C16 0.000 0.0 1 +T6Q const_4 C14 C15 C16 N17 180.000 0.0 1 +T6Q sp2_sp2_2 C15 C16 N17 C18 180.000 5.0 2 +T6Q const_5 N17 C16 C27 C12 180.000 0.0 1 +T6Q sp2_sp3_2 C26 N17 C18 C19 -60.000 20.0 6 +T6Q sp2_sp3_3 C18 N17 C26 C25 -60.000 20.0 6 +T6Q sp3_sp3_1 N17 C18 C19 C20 180.000 10.0 3 +T6Q sp3_sp3_2 C18 C19 C20 N21 180.000 10.0 3 +T6Q sp2_sp3_4 C22 N21 C20 C19 120.000 20.0 6 +T6Q sp2_sp2_3 N04 C03 N02 C01 180.000 5.0 2 +T6Q sp2_sp2_4 C23 C22 N21 C20 180.000 5.0 2 +T6Q sp2_sp3_5 C20 N21 C25 C26 120.000 20.0 6 +T6Q sp2_sp3_6 N21 C22 C23 H231 0.000 20.0 6 +T6Q sp3_sp3_3 N21 C25 C26 N17 180.000 10.0 3 +T6Q const_6 C30 C29 N28 C10 0.000 0.0 1 +T6Q const_7 N28 C29 C30 C31 180.000 0.0 1 +T6Q const_8 N02 C03 N04 C05 180.000 0.0 1 +T6Q const_9 N02 C03 S33 C07 180.000 0.0 1 +T6Q const_10 C06 C05 N04 C03 180.000 0.0 1 +T6Q sp2_sp3_7 N04 C05 C06 H061 150.000 20.0 6 +T6Q const_11 C06 C05 C07 C08 0.000 0.0 1 +T6Q const_12 C05 C07 S33 C03 0.000 0.0 1 +T6Q sp2_sp2_5 C05 C07 C08 N09 0.000 5.0 2 +T6Q const_13 C07 C08 C30 C31 0.000 0.0 1 +T6Q const_14 C07 C08 N09 C10 180.000 0.0 1 +T6Q const_15 N11 C10 N09 C08 180.000 0.0 1 +T6Q sp2_sp2_6 N09 C10 N11 C12 180.000 5.0 2 +T6Q const_16 N11 C10 N28 C29 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -368,26 +432,49 @@ T6Q plan-8 C23 0.020 T6Q plan-8 N21 0.020 T6Q plan-8 O24 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +T6Q ring-1 C12 YES +T6Q ring-1 C13 YES +T6Q ring-1 C14 YES +T6Q ring-1 C15 YES +T6Q ring-1 C16 YES +T6Q ring-1 C27 YES +T6Q ring-2 C08 YES +T6Q ring-2 N09 YES +T6Q ring-2 C10 YES +T6Q ring-2 N28 YES +T6Q ring-2 C29 YES +T6Q ring-2 C30 YES +T6Q ring-3 C03 YES +T6Q ring-3 N04 YES +T6Q ring-3 C05 YES +T6Q ring-3 C07 YES +T6Q ring-3 S33 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -T6Q SMILES ACDLabs 12.01 O=C(N4CCCN(c1cccc(c1)Nc2ncc(C#N)c(n2)c3sc(nc3C)NC)CC4)C -T6Q InChI InChI 1.03 InChI=1S/C23H26N8OS/c1-15-21(33-23(25-3)27-15)20-17(13-24)14-26-22(29-20)28-18-6-4-7-19(12-18)31-9-5-8-30(10-11-31)16(2)32/h4,6-7,12,14H,5,8-11H2,1-3H3,(H,25,27)(H,26,28,29) -T6Q InChIKey InChI 1.03 DZHBFQMOLIUZMP-UHFFFAOYSA-N -T6Q SMILES_CANONICAL CACTVS 3.385 CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)N4CCCN(CC4)C(C)=O)ncc2C#N -T6Q SMILES CACTVS 3.385 CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)N4CCCN(CC4)C(C)=O)ncc2C#N -T6Q SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)N4CCCN(CC4)C(=O)C)C#N -T6Q SMILES "OpenEye OEToolkits" 1.9.2 Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)N4CCCN(CC4)C(=O)C)C#N +T6Q SMILES ACDLabs 12.01 "O=C(N4CCCN(c1cccc(c1)Nc2ncc(C#N)c(n2)c3sc(nc3C)NC)CC4)C" +T6Q InChI InChI 1.03 "InChI=1S/C23H26N8OS/c1-15-21(33-23(25-3)27-15)20-17(13-24)14-26-22(29-20)28-18-6-4-7-19(12-18)31-9-5-8-30(10-11-31)16(2)32/h4,6-7,12,14H,5,8-11H2,1-3H3,(H,25,27)(H,26,28,29)" +T6Q InChIKey InChI 1.03 DZHBFQMOLIUZMP-UHFFFAOYSA-N +T6Q SMILES_CANONICAL CACTVS 3.385 "CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)N4CCCN(CC4)C(C)=O)ncc2C#N" +T6Q SMILES CACTVS 3.385 "CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)N4CCCN(CC4)C(C)=O)ncc2C#N" +T6Q SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)N4CCCN(CC4)C(=O)C)C#N" +T6Q SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)N4CCCN(CC4)C(=O)C)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -T6Q acedrg 243 "dictionary generator" -T6Q acedrg_database 11 "data source" -T6Q rdkit 2017.03.2 "Chemoinformatics tool" -T6Q refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +T6Q acedrg 326 "dictionary generator" +T6Q acedrg_database 12 "data source" +T6Q rdkit 2023.03.3 "Chemoinformatics tool" +T6Q servalcat 0.4.120 'optimization tool' diff --git a/t/T7Z.cif b/t/T7Z.cif index 0b3b217a8..e1c350ed2 100644 --- a/t/T7Z.cif +++ b/t/T7Z.cif @@ -7,144 +7,206 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -T7Z T7Z 4-(4-methyl-2-methylimino-3H-1,3-thiazol-5-yl)-2-[(4-methyl-3-morpholin-4-ylsulfonyl-phenyl)amino]pyrimidine-5-carbonitrile NON-POLYMER 56 33 . +T7Z T7Z "4-(4-methyl-2-methylimino-3H-1,3-thiazol-5-yl)-2-[(4-methyl-3-morpholin-4-ylsulfonyl-phenyl)amino]pyrimidine-5-carbonitrile" NON-POLYMER 56 33 . data_comp_T7Z loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -T7Z C01 C CH3 0 49.889 -20.572 -12.425 -T7Z N02 N N 0 49.990 -19.573 -11.392 -T7Z C03 C CR5 0 50.748 -18.490 -11.489 -T7Z N04 N NR5 0 50.900 -17.782 -12.623 -T7Z C05 C CR5 0 52.209 -17.341 -12.730 -T7Z C06 C CH3 0 53.006 -17.457 -13.985 -T7Z C07 C CR5 0 52.613 -16.802 -11.491 -T7Z C08 C CR6 0 53.584 -15.755 -11.165 -T7Z N09 N NRD6 0 54.888 -16.013 -11.403 -T7Z C10 C CR6 0 55.814 -15.085 -11.118 -T7Z N11 N NH1 0 57.129 -15.382 -11.373 -T7Z C12 C CR6 0 57.798 -16.627 -11.311 -T7Z C13 C CR16 0 57.442 -17.643 -12.194 -T7Z C14 C CR6 0 58.091 -18.873 -12.144 -T7Z S15 S S3 0 57.578 -20.130 -13.287 -T7Z N16 N NT 0 56.876 -21.365 -12.451 -T7Z C17 C CH2 0 56.070 -21.046 -11.252 -T7Z C18 C CH2 0 54.659 -20.753 -11.689 -T7Z O19 O O2 0 54.096 -21.870 -12.373 -T7Z C20 C CH2 0 54.843 -22.178 -13.549 -T7Z C21 C CH2 0 56.295 -22.468 -13.249 -T7Z O22 O O 0 56.564 -19.580 -14.130 -T7Z O23 O O 0 58.751 -20.674 -13.895 -T7Z C24 C CR6 0 59.106 -19.109 -11.197 -T7Z C25 C CH3 0 59.864 -20.409 -11.063 -T7Z C26 C CR16 0 59.443 -18.068 -10.327 -T7Z C27 C CR16 0 58.804 -16.847 -10.378 -T7Z N28 N NRD6 0 55.538 -13.867 -10.595 -T7Z C29 C CR16 0 54.252 -13.593 -10.354 -T7Z C30 C CR6 0 53.232 -14.507 -10.622 -T7Z C31 C CSP 0 51.874 -14.138 -10.335 -T7Z N32 N NSP 0 50.778 -13.849 -10.133 -T7Z S33 S S2 0 51.717 -17.686 -10.318 -T7Z H011 H H 0 50.743 -20.672 -12.865 -T7Z H012 H H 0 49.225 -20.300 -13.071 -T7Z H013 H H 0 49.629 -21.415 -12.033 -T7Z H04 H H 0 50.247 -17.639 -13.190 -T7Z H061 H H 0 53.570 -16.677 -14.082 -T7Z H062 H H 0 52.408 -17.518 -14.742 -T7Z H063 H H 0 53.557 -18.250 -13.945 -T7Z H11 H H 0 57.621 -14.701 -11.615 -T7Z H13 H H 0 56.759 -17.491 -12.821 -T7Z H171 H H 0 56.073 -21.808 -10.645 -T7Z H172 H H 0 56.438 -20.282 -10.776 -T7Z H181 H H 0 54.653 -19.975 -12.276 -T7Z H182 H H 0 54.115 -20.548 -10.908 -T7Z H201 H H 0 54.781 -21.432 -14.172 -T7Z H202 H H 0 54.446 -22.957 -13.978 -T7Z H211 H H 0 56.365 -23.303 -12.751 -T7Z H212 H H 0 56.788 -22.573 -14.082 -T7Z H251 H H 0 60.407 -20.396 -10.258 -T7Z H252 H H 0 60.440 -20.530 -11.834 -T7Z H253 H H 0 59.237 -21.148 -11.010 -T7Z H26 H H 0 60.124 -18.203 -9.690 -T7Z H27 H H 0 59.048 -16.161 -9.781 -T7Z H29 H H 0 54.026 -12.753 -9.990 +T7Z C01 C01 C CH3 0 52.029 -19.132 -6.800 +T7Z N02 N02 N N20 0 52.284 -17.868 -7.487 +T7Z C03 C03 C CR5 0 52.463 -17.526 -8.759 +T7Z N04 N04 N NH1 0 52.384 -18.400 -9.786 +T7Z C05 C05 C CR5 0 52.617 -17.855 -11.064 +T7Z C06 C06 C CH3 0 52.468 -18.800 -12.208 +T7Z C07 C07 C CR5 0 52.974 -16.546 -11.074 +T7Z C08 C08 C CR6 0 53.563 -15.727 -12.155 +T7Z N09 N09 N N20 0 54.461 -16.320 -12.963 +T7Z C10 C10 C CR6 0 55.012 -15.642 -13.985 +T7Z N11 N11 N NH1 0 55.990 -16.213 -14.767 +T7Z C12 C12 C CR6 0 56.682 -17.455 -14.793 +T7Z C13 C13 C CR16 0 56.232 -18.614 -14.167 +T7Z C14 C14 C CR6 0 56.971 -19.801 -14.196 +T7Z S15 S15 S S3 0 56.263 -21.231 -13.385 +T7Z N16 N16 N N30 0 56.817 -21.384 -11.834 +T7Z C17 C17 C CH2 0 57.203 -20.169 -11.074 +T7Z C18 C18 C CH2 0 55.991 -19.622 -10.361 +T7Z O19 O19 O O2 0 55.411 -20.610 -9.495 +T7Z C20 C20 C CH2 0 55.031 -21.815 -10.184 +T7Z C21 C21 C CH2 0 56.170 -22.416 -10.983 +T7Z O22 O22 O O 0 54.855 -21.012 -13.309 +T7Z O23 O23 O O 0 56.705 -22.399 -14.076 +T7Z C24 C24 C CR6 0 58.236 -19.820 -14.835 +T7Z C25 C25 C CH3 0 59.163 -21.047 -14.927 +T7Z C26 C26 C CR16 0 58.680 -18.639 -15.427 +T7Z C27 C27 C CR16 0 57.934 -17.484 -15.396 +T7Z N28 N28 N N20 0 54.693 -14.369 -14.298 +T7Z C29 C29 C CR16 0 53.776 -13.781 -13.551 +T7Z C30 C30 C CR6 0 53.167 -14.419 -12.478 +T7Z C31 C31 C CSP 0 52.175 -13.722 -11.709 +T7Z N32 N32 N NSP 0 51.384 -13.169 -11.096 +T7Z S33 S33 S S2 0 52.830 -15.985 -9.432 +T7Z H011 H011 H H 0 51.945 -19.850 -7.450 +T7Z H012 H012 H H 0 51.204 -19.063 -6.290 +T7Z H013 H013 H H 0 52.766 -19.328 -6.197 +T7Z H04 H04 H H 0 52.201 -19.239 -9.649 +T7Z H061 H061 H H 0 52.131 -18.321 -12.980 +T7Z H062 H062 H H 0 51.849 -19.507 -11.972 +T7Z H063 H063 H H 0 53.329 -19.182 -12.419 +T7Z H11 H11 H H 0 56.222 -15.677 -15.425 +T7Z H13 H13 H H 0 55.392 -18.606 -13.746 +T7Z H171 H171 H H 0 57.572 -19.494 -11.672 +T7Z H172 H172 H H 0 57.895 -20.398 -10.419 +T7Z H181 H181 H H 0 55.326 -19.327 -11.019 +T7Z H182 H182 H H 0 56.253 -18.845 -9.826 +T7Z H201 H201 H H 0 54.278 -21.623 -10.782 +T7Z H202 H202 H H 0 54.726 -22.470 -9.523 +T7Z H211 H211 H H 0 56.834 -22.800 -10.373 +T7Z H212 H212 H H 0 55.828 -23.139 -11.549 +T7Z H251 H251 H H 0 60.058 -20.777 -15.197 +T7Z H252 H252 H H 0 58.809 -21.674 -15.579 +T7Z H253 H253 H H 0 59.216 -21.480 -14.059 +T7Z H26 H26 H H 0 59.519 -18.631 -15.860 +T7Z H27 H27 H H 0 58.269 -16.706 -15.808 +T7Z H29 H29 H H 0 53.528 -12.894 -13.756 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +T7Z C01 C(NC[5])(H)3 +T7Z N02 N(C[5]N[5]S[5])(CH3) +T7Z C03 C[5](N[5]C[5]H)(S[5]C[5])(NC){1|C<3>,1|C<4>} +T7Z N04 N[5](C[5]C[5]C)(C[5]S[5]N)(H){1|C<3>} +T7Z C05 C[5](C[5]C[6a]S[5])(N[5]C[5]H)(CH3){1|C<3>,2|N<2>} +T7Z C06 C(C[5]C[5]N[5])(H)3 +T7Z C07 C[5](C[6a]C[6a]N[6a])(C[5]N[5]C)(S[5]C[5]){1|C<2>,1|H<1>,1|N<2>,2|C<3>} +T7Z C08 C[6a](C[5]C[5]S[5])(C[6a]C[6a]C)(N[6a]C[6a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>,2|N<3>} +T7Z N09 N[6a](C[6a]C[6a]C[5])(C[6a]N[6a]N){1|C<2>,1|S<2>,2|C<3>} +T7Z C10 C[6a](N[6a]C[6a])2(NC[6a]H){1|H<1>,2|C<3>} +T7Z N11 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +T7Z C12 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,1|H<1>,1|S<4>} +T7Z C13 C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +T7Z C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SN[6]OO){1|C<3>,1|H<1>,1|N<3>} +T7Z S15 S(C[6a]C[6a]2)(N[6]C[6]2)(O)2 +T7Z N16 N[6](C[6]C[6]HH)2(SC[6a]OO){1|O<2>,4|H<1>} +T7Z C17 C[6](C[6]O[6]HH)(N[6]C[6]S)(H)2{1|C<4>,2|H<1>} +T7Z C18 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<4>,1|S<4>,2|H<1>} +T7Z O19 O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +T7Z C20 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<4>,1|S<4>,2|H<1>} +T7Z C21 C[6](C[6]O[6]HH)(N[6]C[6]S)(H)2{1|C<4>,2|H<1>} +T7Z O22 O(SC[6a]N[6]O) +T7Z O23 O(SC[6a]N[6]O) +T7Z C24 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|H<1>} +T7Z C25 C(C[6a]C[6a]2)(H)3 +T7Z C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|N<3>,1|S<4>} +T7Z C27 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +T7Z N28 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){1|C<2>,1|C<3>} +T7Z C29 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,1|N<2>,1|N<3>} +T7Z C30 C[6a](C[6a]N[6a]C[5])(C[6a]N[6a]H)(CN){1|S<2>,2|C<3>} +T7Z C31 C(C[6a]C[6a]2)(N) +T7Z N32 N(CC[6a]) +T7Z S33 S[5](C[5]C[6a]C[5])(C[5]N[5]N){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +T7Z H011 H(CHHN) +T7Z H012 H(CHHN) +T7Z H013 H(CHHN) +T7Z H04 H(N[5]C[5]2) +T7Z H061 H(CC[5]HH) +T7Z H062 H(CC[5]HH) +T7Z H063 H(CC[5]HH) +T7Z H11 H(NC[6a]2) +T7Z H13 H(C[6a]C[6a]2) +T7Z H171 H(C[6]C[6]N[6]H) +T7Z H172 H(C[6]C[6]N[6]H) +T7Z H181 H(C[6]C[6]O[6]H) +T7Z H182 H(C[6]C[6]O[6]H) +T7Z H201 H(C[6]C[6]O[6]H) +T7Z H202 H(C[6]C[6]O[6]H) +T7Z H211 H(C[6]C[6]N[6]H) +T7Z H212 H(C[6]C[6]N[6]H) +T7Z H251 H(CC[6a]HH) +T7Z H252 H(CC[6a]HH) +T7Z H253 H(CC[6a]HH) +T7Z H26 H(C[6a]C[6a]2) +T7Z H27 H(C[6a]C[6a]2) +T7Z H29 H(C[6a]C[6a]N[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -T7Z C01 N02 SINGLE n 1.437 0.0200 1.437 0.0200 -T7Z N02 C03 DOUBLE n 1.323 0.0168 1.323 0.0168 -T7Z C03 N04 SINGLE n 1.343 0.0111 1.343 0.0111 -T7Z C03 S33 SINGLE n 1.734 0.0200 1.734 0.0200 -T7Z N04 C05 SINGLE n 1.368 0.0193 1.368 0.0193 -T7Z C05 C06 SINGLE n 1.491 0.0100 1.491 0.0100 -T7Z C05 C07 DOUBLE n 1.400 0.0200 1.400 0.0200 -T7Z C07 C08 SINGLE n 1.463 0.0100 1.463 0.0100 -T7Z C07 S33 SINGLE n 1.734 0.0200 1.734 0.0200 -T7Z C08 N09 DOUBLE y 1.344 0.0127 1.344 0.0127 -T7Z C08 C30 SINGLE y 1.402 0.0100 1.402 0.0100 -T7Z N09 C10 SINGLE y 1.335 0.0100 1.335 0.0100 -T7Z C10 N11 SINGLE n 1.368 0.0100 1.368 0.0100 -T7Z C10 N28 DOUBLE y 1.348 0.0100 1.348 0.0100 -T7Z N11 C12 SINGLE n 1.413 0.0102 1.413 0.0102 -T7Z C12 C13 DOUBLE y 1.390 0.0100 1.390 0.0100 -T7Z C12 C27 SINGLE y 1.389 0.0100 1.389 0.0100 -T7Z C13 C14 SINGLE y 1.386 0.0100 1.386 0.0100 -T7Z C14 S15 SINGLE n 1.768 0.0100 1.768 0.0100 -T7Z C14 C24 DOUBLE y 1.398 0.0100 1.398 0.0100 -T7Z S15 N16 SINGLE n 1.642 0.0100 1.642 0.0100 -T7Z S15 O22 DOUBLE n 1.429 0.0100 1.429 0.0100 -T7Z S15 O23 DOUBLE n 1.429 0.0100 1.429 0.0100 -T7Z N16 C17 SINGLE n 1.474 0.0100 1.474 0.0100 -T7Z N16 C21 SINGLE n 1.474 0.0100 1.474 0.0100 -T7Z C17 C18 SINGLE n 1.506 0.0100 1.506 0.0100 -T7Z C18 O19 SINGLE n 1.424 0.0100 1.424 0.0100 -T7Z O19 C20 SINGLE n 1.424 0.0100 1.424 0.0100 -T7Z C20 C21 SINGLE n 1.506 0.0100 1.506 0.0100 -T7Z C24 C25 SINGLE n 1.497 0.0200 1.497 0.0200 -T7Z C24 C26 SINGLE y 1.391 0.0100 1.391 0.0100 -T7Z C26 C27 DOUBLE y 1.376 0.0100 1.376 0.0100 -T7Z N28 C29 SINGLE y 1.333 0.0100 1.333 0.0100 -T7Z C29 C30 DOUBLE y 1.393 0.0131 1.393 0.0131 -T7Z C30 C31 SINGLE n 1.436 0.0100 1.436 0.0100 -T7Z C31 N32 TRIPLE n 1.149 0.0200 1.149 0.0200 -T7Z C01 H011 SINGLE n 1.089 0.0100 0.965 0.0100 -T7Z C01 H012 SINGLE n 1.089 0.0100 0.965 0.0100 -T7Z C01 H013 SINGLE n 1.089 0.0100 0.965 0.0100 -T7Z N04 H04 SINGLE n 1.016 0.0100 0.877 0.0200 -T7Z C06 H061 SINGLE n 1.089 0.0100 0.967 0.0119 -T7Z C06 H062 SINGLE n 1.089 0.0100 0.967 0.0119 -T7Z C06 H063 SINGLE n 1.089 0.0100 0.967 0.0119 -T7Z N11 H11 SINGLE n 1.016 0.0100 0.874 0.0200 -T7Z C13 H13 SINGLE n 1.082 0.0130 0.941 0.0121 -T7Z C17 H171 SINGLE n 1.089 0.0100 0.974 0.0100 -T7Z C17 H172 SINGLE n 1.089 0.0100 0.974 0.0100 -T7Z C18 H181 SINGLE n 1.089 0.0100 0.974 0.0100 -T7Z C18 H182 SINGLE n 1.089 0.0100 0.974 0.0100 -T7Z C20 H201 SINGLE n 1.089 0.0100 0.974 0.0100 -T7Z C20 H202 SINGLE n 1.089 0.0100 0.974 0.0100 -T7Z C21 H211 SINGLE n 1.089 0.0100 0.974 0.0100 -T7Z C21 H212 SINGLE n 1.089 0.0100 0.974 0.0100 -T7Z C25 H251 SINGLE n 1.089 0.0100 0.971 0.0135 -T7Z C25 H252 SINGLE n 1.089 0.0100 0.971 0.0135 -T7Z C25 H253 SINGLE n 1.089 0.0100 0.971 0.0135 -T7Z C26 H26 SINGLE n 1.082 0.0130 0.943 0.0173 -T7Z C27 H27 SINGLE n 1.082 0.0130 0.942 0.0183 -T7Z C29 H29 SINGLE n 1.082 0.0130 0.943 0.0188 +T7Z C01 N02 SINGLE n 1.446 0.0200 1.446 0.0200 +T7Z N02 C03 DOUBLE n 1.324 0.0100 1.324 0.0100 +T7Z C03 N04 SINGLE n 1.342 0.0110 1.342 0.0110 +T7Z C03 S33 SINGLE n 1.749 0.0181 1.749 0.0181 +T7Z N04 C05 SINGLE n 1.355 0.0200 1.355 0.0200 +T7Z C05 C06 SINGLE n 1.488 0.0100 1.488 0.0100 +T7Z C05 C07 DOUBLE n 1.348 0.0102 1.348 0.0102 +T7Z C07 C08 SINGLE n 1.469 0.0128 1.469 0.0128 +T7Z C07 S33 SINGLE n 1.754 0.0149 1.754 0.0149 +T7Z C08 N09 DOUBLE y 1.342 0.0121 1.342 0.0121 +T7Z C08 C30 SINGLE y 1.402 0.0109 1.402 0.0109 +T7Z N09 C10 SINGLE y 1.340 0.0111 1.340 0.0111 +T7Z C10 N11 SINGLE n 1.369 0.0100 1.369 0.0100 +T7Z C10 N28 DOUBLE y 1.347 0.0100 1.347 0.0100 +T7Z N11 C12 SINGLE n 1.414 0.0100 1.414 0.0100 +T7Z C12 C13 DOUBLE y 1.390 0.0100 1.390 0.0100 +T7Z C12 C27 SINGLE y 1.390 0.0108 1.390 0.0108 +T7Z C13 C14 SINGLE y 1.387 0.0149 1.387 0.0149 +T7Z C14 S15 SINGLE n 1.772 0.0127 1.772 0.0127 +T7Z C14 C24 DOUBLE y 1.410 0.0102 1.410 0.0102 +T7Z S15 N16 SINGLE n 1.643 0.0100 1.643 0.0100 +T7Z S15 O22 DOUBLE n 1.429 0.0100 1.429 0.0100 +T7Z S15 O23 DOUBLE n 1.429 0.0100 1.429 0.0100 +T7Z N16 C17 SINGLE n 1.473 0.0100 1.473 0.0100 +T7Z N16 C21 SINGLE n 1.473 0.0100 1.473 0.0100 +T7Z C17 C18 SINGLE n 1.506 0.0112 1.506 0.0112 +T7Z C18 O19 SINGLE n 1.422 0.0144 1.422 0.0144 +T7Z O19 C20 SINGLE n 1.422 0.0144 1.422 0.0144 +T7Z C20 C21 SINGLE n 1.506 0.0112 1.506 0.0112 +T7Z C24 C25 SINGLE n 1.525 0.0200 1.525 0.0200 +T7Z C24 C26 SINGLE y 1.392 0.0109 1.392 0.0109 +T7Z C26 C27 DOUBLE y 1.376 0.0100 1.376 0.0100 +T7Z N28 C29 SINGLE y 1.322 0.0100 1.322 0.0100 +T7Z C29 C30 DOUBLE y 1.393 0.0149 1.393 0.0149 +T7Z C30 C31 SINGLE n 1.436 0.0100 1.436 0.0100 +T7Z C31 N32 TRIPLE n 1.143 0.0104 1.143 0.0104 +T7Z C01 H011 SINGLE n 1.092 0.0100 0.972 0.0100 +T7Z C01 H012 SINGLE n 1.092 0.0100 0.972 0.0100 +T7Z C01 H013 SINGLE n 1.092 0.0100 0.972 0.0100 +T7Z N04 H04 SINGLE n 1.013 0.0120 0.870 0.0200 +T7Z C06 H061 SINGLE n 1.092 0.0100 0.969 0.0149 +T7Z C06 H062 SINGLE n 1.092 0.0100 0.969 0.0149 +T7Z C06 H063 SINGLE n 1.092 0.0100 0.969 0.0149 +T7Z N11 H11 SINGLE n 1.013 0.0120 0.876 0.0200 +T7Z C13 H13 SINGLE n 1.085 0.0150 0.942 0.0123 +T7Z C17 H171 SINGLE n 1.092 0.0100 0.979 0.0167 +T7Z C17 H172 SINGLE n 1.092 0.0100 0.979 0.0167 +T7Z C18 H181 SINGLE n 1.092 0.0100 0.979 0.0170 +T7Z C18 H182 SINGLE n 1.092 0.0100 0.979 0.0170 +T7Z C20 H201 SINGLE n 1.092 0.0100 0.979 0.0170 +T7Z C20 H202 SINGLE n 1.092 0.0100 0.979 0.0170 +T7Z C21 H211 SINGLE n 1.092 0.0100 0.979 0.0167 +T7Z C21 H212 SINGLE n 1.092 0.0100 0.979 0.0167 +T7Z C25 H251 SINGLE n 1.092 0.0100 0.972 0.0144 +T7Z C25 H252 SINGLE n 1.092 0.0100 0.972 0.0144 +T7Z C25 H253 SINGLE n 1.092 0.0100 0.972 0.0144 +T7Z C26 H26 SINGLE n 1.085 0.0150 0.944 0.0143 +T7Z C27 H27 SINGLE n 1.085 0.0150 0.942 0.0183 +T7Z C29 H29 SINGLE n 1.085 0.0150 0.943 0.0180 loop_ _chem_comp_angle.comp_id @@ -153,108 +215,108 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -T7Z N02 C01 H011 109.466 1.50 -T7Z N02 C01 H012 109.466 1.50 -T7Z N02 C01 H013 109.466 1.50 -T7Z H011 C01 H012 109.432 1.50 -T7Z H011 C01 H013 109.432 1.50 -T7Z H012 C01 H013 109.432 1.50 -T7Z C01 N02 C03 122.065 3.00 -T7Z N02 C03 N04 123.173 1.50 -T7Z N02 C03 S33 128.737 3.00 -T7Z N04 C03 S33 108.090 2.60 -T7Z C03 N04 C05 108.323 2.36 -T7Z C03 N04 H04 123.836 2.11 -T7Z C05 N04 H04 127.841 2.17 -T7Z N04 C05 C06 123.459 1.89 -T7Z N04 C05 C07 107.408 1.95 -T7Z C06 C05 C07 129.133 2.98 -T7Z C05 C06 H061 109.504 1.50 -T7Z C05 C06 H062 109.504 1.50 -T7Z C05 C06 H063 109.504 1.50 -T7Z H061 C06 H062 109.427 1.50 -T7Z H061 C06 H063 109.427 1.50 -T7Z H062 C06 H063 109.427 1.50 -T7Z C05 C07 C08 129.362 2.98 -T7Z C05 C07 S33 108.090 3.00 -T7Z C08 C07 S33 122.548 2.30 -T7Z C07 C08 N09 118.274 1.50 -T7Z C07 C08 C30 122.714 1.57 -T7Z N09 C08 C30 119.012 2.48 -T7Z C08 N09 C10 118.005 1.50 -T7Z N09 C10 N11 118.487 2.95 -T7Z N09 C10 N28 123.965 1.50 -T7Z N11 C10 N28 117.548 2.94 -T7Z C10 N11 C12 129.384 1.99 -T7Z C10 N11 H11 114.882 1.54 -T7Z C12 N11 H11 115.734 1.50 -T7Z N11 C12 C13 120.150 2.70 -T7Z N11 C12 C27 119.356 3.00 -T7Z C13 C12 C27 120.495 2.01 -T7Z C12 C13 C14 119.429 1.50 -T7Z C12 C13 H13 120.199 1.50 -T7Z C14 C13 H13 120.371 1.50 -T7Z C13 C14 S15 119.054 1.50 -T7Z C13 C14 C24 120.834 1.50 -T7Z S15 C14 C24 120.112 2.22 -T7Z C14 S15 N16 107.501 1.50 -T7Z C14 S15 O22 107.830 1.50 -T7Z C14 S15 O23 107.830 1.50 -T7Z N16 S15 O22 106.552 1.50 -T7Z N16 S15 O23 106.552 1.50 -T7Z O22 S15 O23 119.764 1.50 -T7Z S15 N16 C17 116.463 1.50 -T7Z S15 N16 C21 116.463 1.50 -T7Z C17 N16 C21 112.437 1.50 -T7Z N16 C17 C18 108.366 1.50 -T7Z N16 C17 H171 110.025 1.50 -T7Z N16 C17 H172 110.025 1.50 -T7Z C18 C17 H171 110.011 1.50 -T7Z C18 C17 H172 110.011 1.50 -T7Z H171 C17 H172 108.374 1.50 -T7Z C17 C18 O19 111.284 1.50 -T7Z C17 C18 H181 109.378 1.50 -T7Z C17 C18 H182 109.378 1.50 -T7Z O19 C18 H181 109.195 1.50 -T7Z O19 C18 H182 109.195 1.50 -T7Z H181 C18 H182 108.175 1.50 -T7Z C18 O19 C20 109.829 1.50 -T7Z O19 C20 C21 111.284 1.50 -T7Z O19 C20 H201 109.195 1.50 -T7Z O19 C20 H202 109.195 1.50 -T7Z C21 C20 H201 109.378 1.50 -T7Z C21 C20 H202 109.378 1.50 -T7Z H201 C20 H202 108.175 1.50 -T7Z N16 C21 C20 108.366 1.50 -T7Z N16 C21 H211 110.025 1.50 -T7Z N16 C21 H212 110.025 1.50 -T7Z C20 C21 H211 110.011 1.50 -T7Z C20 C21 H212 110.011 1.50 -T7Z H211 C21 H212 108.374 1.50 -T7Z C14 C24 C25 123.861 1.50 -T7Z C14 C24 C26 117.669 1.50 -T7Z C25 C24 C26 118.470 1.50 -T7Z C24 C25 H251 109.582 1.50 -T7Z C24 C25 H252 109.582 1.50 -T7Z C24 C25 H253 109.582 1.50 -T7Z H251 C25 H252 109.348 1.50 -T7Z H251 C25 H253 109.348 1.50 -T7Z H252 C25 H253 109.348 1.50 -T7Z C24 C26 C27 121.172 1.50 -T7Z C24 C26 H26 119.234 1.50 -T7Z C27 C26 H26 119.594 1.50 -T7Z C12 C27 C26 120.401 1.50 -T7Z C12 C27 H27 119.640 1.50 -T7Z C26 C27 H27 119.959 1.50 -T7Z C10 N28 C29 116.464 1.50 -T7Z N28 C29 C30 122.853 1.50 -T7Z N28 C29 H29 118.639 1.50 -T7Z C30 C29 H29 118.508 1.50 -T7Z C08 C30 C29 119.702 1.50 -T7Z C08 C30 C31 121.856 1.58 -T7Z C29 C30 C31 118.442 3.00 -T7Z C30 C31 N32 177.968 1.50 -T7Z C03 S33 C07 108.090 3.00 +T7Z N02 C01 H011 109.467 1.50 +T7Z N02 C01 H012 109.467 1.50 +T7Z N02 C01 H013 109.467 1.50 +T7Z H011 C01 H012 109.374 1.50 +T7Z H011 C01 H013 109.374 1.50 +T7Z H012 C01 H013 109.374 1.50 +T7Z C01 N02 C03 122.331 3.00 +T7Z N02 C03 N04 120.610 1.50 +T7Z N02 C03 S33 129.732 3.00 +T7Z N04 C03 S33 109.657 1.50 +T7Z C03 N04 C05 108.940 3.00 +T7Z C03 N04 H04 123.542 3.00 +T7Z C05 N04 H04 127.517 3.00 +T7Z N04 C05 C06 121.307 3.00 +T7Z N04 C05 C07 108.261 3.00 +T7Z C06 C05 C07 130.432 1.50 +T7Z C05 C06 H061 109.469 1.50 +T7Z C05 C06 H062 109.469 1.50 +T7Z C05 C06 H063 109.469 1.50 +T7Z H061 C06 H062 109.379 1.50 +T7Z H061 C06 H063 109.379 1.50 +T7Z H062 C06 H063 109.379 1.50 +T7Z C05 C07 C08 127.128 3.00 +T7Z C05 C07 S33 110.893 2.02 +T7Z C08 C07 S33 121.979 3.00 +T7Z C07 C08 N09 118.152 1.50 +T7Z C07 C08 C30 122.627 3.00 +T7Z N09 C08 C30 119.221 3.00 +T7Z C08 N09 C10 117.981 1.50 +T7Z N09 C10 N11 118.377 3.00 +T7Z N09 C10 N28 123.967 2.05 +T7Z N11 C10 N28 117.656 3.00 +T7Z C10 N11 C12 129.169 3.00 +T7Z C10 N11 H11 114.799 3.00 +T7Z C12 N11 H11 116.032 3.00 +T7Z N11 C12 C13 120.213 3.00 +T7Z N11 C12 C27 119.523 3.00 +T7Z C13 C12 C27 120.263 3.00 +T7Z C12 C13 C14 119.487 2.14 +T7Z C12 C13 H13 120.149 1.50 +T7Z C14 C13 H13 120.364 1.50 +T7Z C13 C14 S15 119.517 1.50 +T7Z C13 C14 C24 120.879 1.50 +T7Z S15 C14 C24 119.603 3.00 +T7Z C14 S15 N16 107.268 2.13 +T7Z C14 S15 O22 107.980 1.50 +T7Z C14 S15 O23 107.980 1.50 +T7Z N16 S15 O22 106.573 1.50 +T7Z N16 S15 O23 106.573 1.50 +T7Z O22 S15 O23 119.769 1.50 +T7Z S15 N16 C17 116.409 1.50 +T7Z S15 N16 C21 116.409 1.50 +T7Z C17 N16 C21 111.783 1.50 +T7Z N16 C17 C18 108.759 1.50 +T7Z N16 C17 H171 109.684 1.50 +T7Z N16 C17 H172 109.684 1.50 +T7Z C18 C17 H171 110.056 1.50 +T7Z C18 C17 H172 110.056 1.50 +T7Z H171 C17 H172 108.410 1.50 +T7Z C17 C18 O19 111.330 1.50 +T7Z C17 C18 H181 109.500 1.50 +T7Z C17 C18 H182 109.500 1.50 +T7Z O19 C18 H181 109.192 1.50 +T7Z O19 C18 H182 109.192 1.50 +T7Z H181 C18 H182 108.237 1.54 +T7Z C18 O19 C20 109.840 1.50 +T7Z O19 C20 C21 111.330 1.50 +T7Z O19 C20 H201 109.192 1.50 +T7Z O19 C20 H202 109.192 1.50 +T7Z C21 C20 H201 109.500 1.50 +T7Z C21 C20 H202 109.500 1.50 +T7Z H201 C20 H202 108.237 1.54 +T7Z N16 C21 C20 108.759 1.50 +T7Z N16 C21 H211 109.684 1.50 +T7Z N16 C21 H212 109.684 1.50 +T7Z C20 C21 H211 110.056 1.50 +T7Z C20 C21 H212 110.056 1.50 +T7Z H211 C21 H212 108.410 1.50 +T7Z C14 C24 C25 123.806 1.50 +T7Z C14 C24 C26 117.767 1.50 +T7Z C25 C24 C26 118.427 1.50 +T7Z C24 C25 H251 109.609 1.64 +T7Z C24 C25 H252 109.609 1.64 +T7Z C24 C25 H253 109.609 1.64 +T7Z H251 C25 H252 109.334 1.91 +T7Z H251 C25 H253 109.334 1.91 +T7Z H252 C25 H253 109.334 1.91 +T7Z C24 C26 C27 121.099 1.50 +T7Z C24 C26 H26 119.294 1.80 +T7Z C27 C26 H26 119.607 1.50 +T7Z C12 C27 C26 120.503 1.50 +T7Z C12 C27 H27 119.606 1.50 +T7Z C26 C27 H27 119.890 1.50 +T7Z C10 N28 C29 116.409 1.50 +T7Z N28 C29 C30 122.528 1.50 +T7Z N28 C29 H29 118.572 1.50 +T7Z C30 C29 H29 118.900 1.50 +T7Z C08 C30 C29 119.893 3.00 +T7Z C08 C30 C31 120.092 1.69 +T7Z C29 C30 C31 120.015 1.50 +T7Z C30 C31 N32 180.000 3.00 +T7Z C03 S33 C07 102.248 1.50 loop_ _chem_comp_tor.comp_id @@ -266,39 +328,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -T7Z sp2_sp3_1 C03 N02 C01 H011 0.000 10.0 6 -T7Z sp2_sp2_27 C13 C12 N11 C10 180.000 5.0 2 -T7Z const_15 N11 C12 C13 C14 180.000 10.0 2 -T7Z const_39 N11 C12 C27 C26 180.000 10.0 2 -T7Z const_18 C12 C13 C14 S15 180.000 10.0 2 -T7Z sp2_sp3_10 C13 C14 S15 O22 150.000 10.0 6 -T7Z const_24 S15 C14 C24 C25 0.000 10.0 2 -T7Z sp3_sp3_35 C17 N16 S15 O22 180.000 10.0 3 -T7Z sp3_sp3_2 C18 C17 N16 S15 180.000 10.0 3 -T7Z sp3_sp3_38 C20 C21 N16 S15 -60.000 10.0 3 -T7Z sp3_sp3_7 N16 C17 C18 O19 -60.000 10.0 3 -T7Z sp3_sp3_16 C17 C18 O19 C20 60.000 10.0 3 -T7Z sp3_sp3_19 C21 C20 O19 C18 -60.000 10.0 3 -T7Z sp3_sp3_22 O19 C20 C21 N16 60.000 10.0 3 -T7Z sp2_sp2_15 N04 C03 N02 C01 180.000 5.0 2 -T7Z sp2_sp3_16 C14 C24 C25 H251 150.000 10.0 6 -T7Z const_27 C25 C24 C26 C27 180.000 10.0 2 -T7Z const_29 C24 C26 C27 C12 0.000 10.0 2 -T7Z const_sp2_sp2_7 C30 C29 N28 C10 0.000 5.0 2 -T7Z const_10 N28 C29 C30 C31 180.000 10.0 2 -T7Z other_tor_1 N32 C31 C30 C08 90.000 10.0 1 -T7Z sp2_sp2_3 N02 C03 N04 C05 180.000 5.0 2 -T7Z sp2_sp2_18 N02 C03 S33 C07 180.000 5.0 2 -T7Z sp2_sp2_7 C06 C05 N04 C03 180.000 5.0 2 -T7Z sp2_sp3_4 N04 C05 C06 H061 150.000 10.0 6 -T7Z sp2_sp2_12 C06 C05 C07 C08 0.000 5.0 2 -T7Z sp2_sp2_13 C05 C07 S33 C03 0.000 5.0 2 -T7Z sp2_sp2_20 C05 C07 C08 N09 0.000 5.0 2 -T7Z const_36 C07 C08 C30 C31 0.000 10.0 2 -T7Z const_sp2_sp2_2 C07 C08 N09 C10 180.000 5.0 2 -T7Z const_sp2_sp2_4 N11 C10 N09 C08 180.000 5.0 2 -T7Z sp2_sp2_23 N09 C10 N11 C12 180.000 5.0 2 -T7Z const_sp2_sp2_6 N11 C10 N28 C29 180.000 5.0 2 +T7Z sp2_sp3_1 C03 N02 C01 H011 0.000 20.0 6 +T7Z sp2_sp2_1 C13 C12 N11 C10 180.000 5.0 2 +T7Z const_0 N11 C12 C13 C14 180.000 0.0 1 +T7Z const_1 N11 C12 C27 C26 180.000 0.0 1 +T7Z const_2 C12 C13 C14 S15 180.000 0.0 1 +T7Z sp2_sp3_2 C13 C14 S15 O22 150.000 20.0 6 +T7Z const_3 S15 C14 C24 C25 0.000 0.0 1 +T7Z sp3_sp3_1 C17 N16 S15 O22 180.000 10.0 3 +T7Z sp3_sp3_2 C18 C17 N16 S15 180.000 10.0 3 +T7Z sp3_sp3_3 C20 C21 N16 S15 -60.000 10.0 3 +T7Z sp3_sp3_4 N16 C17 C18 O19 -60.000 10.0 3 +T7Z sp3_sp3_5 C17 C18 O19 C20 60.000 10.0 3 +T7Z sp3_sp3_6 C21 C20 O19 C18 -60.000 10.0 3 +T7Z sp3_sp3_7 O19 C20 C21 N16 60.000 10.0 3 +T7Z sp2_sp2_2 N04 C03 N02 C01 180.000 5.0 2 +T7Z sp2_sp3_3 C14 C24 C25 H251 150.000 20.0 6 +T7Z const_4 C25 C24 C26 C27 180.000 0.0 1 +T7Z const_5 C24 C26 C27 C12 0.000 0.0 1 +T7Z const_6 C30 C29 N28 C10 0.000 0.0 1 +T7Z const_7 N28 C29 C30 C31 180.000 0.0 1 +T7Z sp2_sp2_3 N02 C03 N04 C05 180.000 5.0 1 +T7Z sp2_sp2_4 N02 C03 S33 C07 180.000 5.0 1 +T7Z sp2_sp2_5 C06 C05 N04 C03 180.000 5.0 1 +T7Z sp2_sp3_4 N04 C05 C06 H061 150.000 20.0 6 +T7Z sp2_sp2_6 C06 C05 C07 C08 0.000 5.0 1 +T7Z sp2_sp2_7 C05 C07 S33 C03 0.000 5.0 1 +T7Z sp2_sp2_8 C05 C07 C08 N09 0.000 5.0 2 +T7Z const_8 C07 C08 C30 C31 0.000 0.0 1 +T7Z const_9 C07 C08 N09 C10 180.000 0.0 1 +T7Z const_10 N11 C10 N09 C08 180.000 0.0 1 +T7Z sp2_sp2_9 N09 C10 N11 C12 180.000 5.0 2 +T7Z const_11 N11 C10 N28 C29 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -359,26 +420,55 @@ T7Z plan-7 C12 0.020 T7Z plan-7 H11 0.020 T7Z plan-7 N11 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +T7Z ring-1 C12 YES +T7Z ring-1 C13 YES +T7Z ring-1 C14 YES +T7Z ring-1 C24 YES +T7Z ring-1 C26 YES +T7Z ring-1 C27 YES +T7Z ring-2 N16 NO +T7Z ring-2 C17 NO +T7Z ring-2 C18 NO +T7Z ring-2 O19 NO +T7Z ring-2 C20 NO +T7Z ring-2 C21 NO +T7Z ring-3 C08 YES +T7Z ring-3 N09 YES +T7Z ring-3 C10 YES +T7Z ring-3 N28 YES +T7Z ring-3 C29 YES +T7Z ring-3 C30 YES +T7Z ring-4 C03 NO +T7Z ring-4 N04 NO +T7Z ring-4 C05 NO +T7Z ring-4 C07 NO +T7Z ring-4 S33 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -T7Z SMILES ACDLabs 12.01 O=S(=O)(N1CCOCC1)c2c(ccc(c2)Nc3ncc(C#N)c(n3)C=4S/C(=N/C)NC=4C)C -T7Z InChI InChI 1.03 InChI=1S/C21H23N7O3S2/c1-13-4-5-16(10-17(13)33(29,30)28-6-8-31-9-7-28)26-20-24-12-15(11-22)18(27-20)19-14(2)25-21(23-3)32-19/h4-5,10,12H,6-9H2,1-3H3,(H,23,25)(H,24,26,27) -T7Z InChIKey InChI 1.03 SSEDQERECATUBR-UHFFFAOYSA-N -T7Z SMILES_CANONICAL CACTVS 3.385 CN=C1NC(=C(S1)c2nc(Nc3ccc(C)c(c3)[S](=O)(=O)N4CCOCC4)ncc2C#N)C -T7Z SMILES CACTVS 3.385 CN=C1NC(=C(S1)c2nc(Nc3ccc(C)c(c3)[S](=O)(=O)N4CCOCC4)ncc2C#N)C -T7Z SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 Cc1ccc(cc1S(=O)(=O)N2CCOCC2)Nc3ncc(c(n3)C4=C(NC(=NC)S4)C)C#N -T7Z SMILES "OpenEye OEToolkits" 1.9.2 Cc1ccc(cc1S(=O)(=O)N2CCOCC2)Nc3ncc(c(n3)C4=C(NC(=NC)S4)C)C#N +T7Z SMILES ACDLabs 12.01 "O=S(=O)(N1CCOCC1)c2c(ccc(c2)Nc3ncc(C#N)c(n3)C=4S/C(=N/C)NC=4C)C" +T7Z InChI InChI 1.03 "InChI=1S/C21H23N7O3S2/c1-13-4-5-16(10-17(13)33(29,30)28-6-8-31-9-7-28)26-20-24-12-15(11-22)18(27-20)19-14(2)25-21(23-3)32-19/h4-5,10,12H,6-9H2,1-3H3,(H,23,25)(H,24,26,27)" +T7Z InChIKey InChI 1.03 SSEDQERECATUBR-UHFFFAOYSA-N +T7Z SMILES_CANONICAL CACTVS 3.385 "CN=C1NC(=C(S1)c2nc(Nc3ccc(C)c(c3)[S](=O)(=O)N4CCOCC4)ncc2C#N)C" +T7Z SMILES CACTVS 3.385 "CN=C1NC(=C(S1)c2nc(Nc3ccc(C)c(c3)[S](=O)(=O)N4CCOCC4)ncc2C#N)C" +T7Z SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1S(=O)(=O)N2CCOCC2)Nc3ncc(c(n3)C4=C(NC(=NC)S4)C)C#N" +T7Z SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1S(=O)(=O)N2CCOCC2)Nc3ncc(c(n3)C4=C(NC(=NC)S4)C)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -T7Z acedrg 243 "dictionary generator" -T7Z acedrg_database 11 "data source" -T7Z rdkit 2017.03.2 "Chemoinformatics tool" -T7Z refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +T7Z acedrg 326 "dictionary generator" +T7Z acedrg_database 12 "data source" +T7Z rdkit 2023.03.3 "Chemoinformatics tool" +T7Z servalcat 0.4.120 'optimization tool' diff --git a/t/T98.cif b/t/T98.cif index 48f70dd7e..0e0ec61f6 100644 --- a/t/T98.cif +++ b/t/T98.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,103 +7,146 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -T98 T98 5-(4,4-DIMETHYL-2-THIOXO-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-6-YL)-1-METHYL-1H-PYRROLE-2-CARBONITRILE NON-POLYMER 36 21 . -# +T98 T98 "5-(4,4-DIMETHYL-2-THIOXO-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-6-YL)-1-METHYL-1H-PYRROLE-2-CARBONITRILE" NON-POLYMER 36 21 . + data_comp_T98 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -T98 C1 C CH3 0 12.736 17.162 23.737 -T98 C2 C CT 0 13.895 16.180 23.638 -T98 C3 C CR66 0 14.413 15.780 25.006 -T98 C4 C CR16 0 13.562 15.193 25.967 -T98 C5 C CR6 0 14.044 14.828 27.224 -T98 C6 C CR16 0 15.392 15.041 27.522 -T98 C7 C CR16 0 16.239 15.615 26.592 -T98 C8 C CR66 0 15.764 15.984 25.337 -T98 N1 N NR6 0 16.632 16.566 24.396 -T98 C9 C CR6 0 16.244 16.818 23.141 -T98 S1 S S1 0 17.357 17.067 21.919 -T98 O1 O O2 0 14.924 16.875 22.834 -T98 C10 C CR5 0 13.148 14.215 28.213 -T98 C11 C CR15 0 12.409 13.044 28.096 -T98 C12 C CR15 0 11.701 12.854 29.291 -T98 C13 C CR5 0 12.010 13.906 30.127 -T98 N2 N NT 0 12.887 14.751 29.493 -T98 C14 C CH3 0 13.455 15.980 30.050 -T98 C15 C CSP 0 11.505 14.097 31.438 -T98 N3 N NSP 0 11.119 14.273 32.506 -T98 C16 C CH3 0 13.485 14.969 22.812 -T98 H11A H H 0 12.531 17.523 22.853 -T98 H12A H H 0 12.974 17.897 24.333 -T98 H13 H H 0 11.946 16.710 24.088 -T98 H4 H H 0 12.648 15.049 25.754 -T98 H6 H H 0 15.721 14.799 28.358 -T98 H7 H H 0 17.143 15.754 26.811 -T98 HN1 H H 0 17.461 16.774 24.645 -T98 H11 H H 0 12.388 12.471 27.337 -T98 H12 H H 0 11.120 12.135 29.483 -T98 H141 H H 0 12.840 16.362 30.693 -T98 H142 H H 0 13.609 16.619 29.338 -T98 H143 H H 0 14.295 15.776 30.487 -T98 H161 H H 0 13.340 15.234 21.884 -T98 H162 H H 0 12.660 14.588 23.168 -T98 H163 H H 0 14.188 14.292 22.844 +T98 C1 C1 C CH3 0 12.986 13.863 23.333 +T98 C2 C2 C CT 0 13.115 13.104 24.651 +T98 C3 C3 C CR66 0 13.855 13.876 25.741 +T98 C4 C4 C CR16 0 13.352 15.065 26.270 +T98 C5 C5 C CR6 0 14.042 15.804 27.236 +T98 C6 C6 C CR16 0 15.228 15.237 27.749 +T98 C7 C7 C CR16 0 15.737 14.069 27.246 +T98 C8 C8 C CR66 0 15.060 13.378 26.252 +T98 N1 N1 N NH1 0 15.587 12.171 25.748 +T98 C9 C9 C CR6 0 15.000 11.435 24.765 +T98 S1 S1 S S1 0 15.654 10.011 24.179 +T98 O1 O1 O O 0 13.833 11.868 24.229 +T98 C10 C10 C CR5 0 13.455 17.046 27.798 +T98 C11 C11 C CR15 0 12.092 17.307 27.835 +T98 C12 C12 C CR15 0 11.886 18.565 28.390 +T98 C13 C13 C CR5 0 13.135 19.128 28.663 +T98 N2 N2 N NH0 0 14.121 18.225 28.292 +T98 C14 C14 C CH3 0 15.550 18.493 28.436 +T98 C15 C15 C CSP 0 13.377 20.410 29.228 +T98 N3 N3 N NSP 0 13.572 21.438 29.683 +T98 C16 C16 C CH3 0 11.774 12.541 25.118 +T98 H11A H11A H H 0 12.383 14.621 23.446 +T98 H12A H12A H H 0 12.640 13.269 22.640 +T98 H13 H13 H H 0 13.863 14.191 23.062 +T98 H4 H4 H H 0 12.546 15.409 25.921 +T98 H6 H6 H H 0 15.708 15.688 28.422 +T98 H7 H7 H H 0 16.547 13.733 27.587 +T98 HN1 HN1 H H 0 16.338 11.868 26.079 +T98 H11 H11 H H 0 11.410 16.703 27.574 +T98 H12 H12 H H 0 11.047 18.973 28.548 +T98 H141 H141 H H 0 15.725 19.440 28.310 +T98 H142 H142 H H 0 16.045 18.000 27.761 +T98 H143 H143 H H 0 15.844 18.220 29.322 +T98 H161 H161 H H 0 11.415 11.934 24.444 +T98 H162 H162 H H 0 11.145 13.271 25.273 +T98 H163 H163 H H 0 11.902 12.050 25.951 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +T98 C1 C(C[6]C[6,6a]O[6]C)(H)3 +T98 C2 C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CH3)2{1|H<1>,1|N<3>,1|S<1>,2|C<3>} +T98 C3 C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(C[6]O[6]CC){2|H<1>,3|C<3>} +T98 C4 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[5a]C[6a])(H){1|H<1>,1|O<2>,2|C<3>,2|C<4>,2|N<3>} +T98 C5 C[6a](C[5a]C[5a]N[5a])(C[6a]C[6,6a]H)(C[6a]C[6a]H){2|C<4>,2|H<1>,3|C<3>} +T98 C6 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6,6a]H)(H){1|H<1>,2|C<3>,2|N<3>} +T98 C7 C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +T98 C8 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(N[6]C[6]H){1|C<3>,1|O<2>,1|S<1>,2|C<4>,2|H<1>} +T98 N1 N[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]S)(H){1|C<4>,1|H<1>,2|C<3>} +T98 C9 C[6](N[6]C[6,6a]H)(O[6]C[6])(S){2|C<3>,2|C<4>} +T98 S1 S(C[6]N[6]O[6]) +T98 O1 O[6](C[6]C[6,6a]CC)(C[6]N[6]S){1|H<1>,2|C<3>} +T98 C10 C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<2>,2|C<3>,3|H<1>} +T98 C11 C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<2>,1|C<4>,2|C<3>} +T98 C12 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>} +T98 C13 C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN){1|C<3>,1|H<1>} +T98 N2 N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){2|C<3>,2|H<1>} +T98 C14 C(N[5a]C[5a]2)(H)3 +T98 C15 C(C[5a]C[5a]N[5a])(N) +T98 N3 N(CC[5a]) +T98 C16 C(C[6]C[6,6a]O[6]C)(H)3 +T98 H11A H(CC[6]HH) +T98 H12A H(CC[6]HH) +T98 H13 H(CC[6]HH) +T98 H4 H(C[6a]C[6,6a]C[6a]) +T98 H6 H(C[6a]C[6a]2) +T98 H7 H(C[6a]C[6,6a]C[6a]) +T98 HN1 H(N[6]C[6,6a]C[6]) +T98 H11 H(C[5a]C[5a]2) +T98 H12 H(C[5a]C[5a]2) +T98 H141 H(CN[5a]HH) +T98 H142 H(CN[5a]HH) +T98 H143 H(CN[5a]HH) +T98 H161 H(CC[6]HH) +T98 H162 H(CC[6]HH) +T98 H163 H(CC[6]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -T98 C1 C2 SINGLE n 1.522 0.0100 1.522 0.0100 -T98 C2 C3 SINGLE n 1.513 0.0100 1.513 0.0100 -T98 C2 O1 SINGLE n 1.470 0.0154 1.470 0.0154 -T98 C2 C16 SINGLE n 1.522 0.0100 1.522 0.0100 -T98 C3 C4 SINGLE y 1.397 0.0200 1.397 0.0200 -T98 C3 C8 DOUBLE y 1.399 0.0100 1.399 0.0100 -T98 C4 C5 DOUBLE y 1.392 0.0100 1.392 0.0100 -T98 C5 C6 SINGLE y 1.393 0.0100 1.393 0.0100 -T98 C5 C10 SINGLE n 1.467 0.0100 1.467 0.0100 -T98 C6 C7 DOUBLE y 1.379 0.0100 1.379 0.0100 -T98 C7 C8 SINGLE y 1.388 0.0100 1.388 0.0100 -T98 C8 N1 SINGLE n 1.403 0.0120 1.403 0.0120 -T98 N1 C9 SINGLE n 1.332 0.0149 1.332 0.0149 -T98 C9 S1 DOUBLE n 1.670 0.0154 1.670 0.0154 -T98 C9 O1 SINGLE n 1.351 0.0144 1.351 0.0144 -T98 C10 C11 DOUBLE y 1.390 0.0162 1.390 0.0162 -T98 C10 N2 SINGLE y 1.403 0.0200 1.403 0.0200 -T98 C11 C12 SINGLE y 1.401 0.0152 1.401 0.0152 -T98 C12 C13 DOUBLE y 1.379 0.0200 1.379 0.0200 -T98 C13 N2 SINGLE y 1.371 0.0105 1.371 0.0105 -T98 C13 C15 SINGLE n 1.417 0.0100 1.417 0.0100 -T98 N2 C14 SINGLE n 1.461 0.0100 1.461 0.0100 -T98 C15 N3 TRIPLE n 1.149 0.0200 1.149 0.0200 -T98 C1 H11A SINGLE n 1.089 0.0100 0.976 0.0161 -T98 C1 H12A SINGLE n 1.089 0.0100 0.976 0.0161 -T98 C1 H13 SINGLE n 1.089 0.0100 0.976 0.0161 -T98 C4 H4 SINGLE n 1.082 0.0130 0.949 0.0196 -T98 C6 H6 SINGLE n 1.082 0.0130 0.930 0.0100 -T98 C7 H7 SINGLE n 1.082 0.0130 0.941 0.0117 -T98 N1 HN1 SINGLE n 1.016 0.0100 0.889 0.0200 -T98 C11 H11 SINGLE n 1.082 0.0130 0.951 0.0139 -T98 C12 H12 SINGLE n 1.082 0.0130 0.944 0.0119 -T98 C14 H141 SINGLE n 1.089 0.0100 0.969 0.0162 -T98 C14 H142 SINGLE n 1.089 0.0100 0.969 0.0162 -T98 C14 H143 SINGLE n 1.089 0.0100 0.969 0.0162 -T98 C16 H161 SINGLE n 1.089 0.0100 0.976 0.0161 -T98 C16 H162 SINGLE n 1.089 0.0100 0.976 0.0161 -T98 C16 H163 SINGLE n 1.089 0.0100 0.976 0.0161 +T98 C1 C2 SINGLE n 1.521 0.0100 1.521 0.0100 +T98 C2 C3 SINGLE n 1.517 0.0100 1.517 0.0100 +T98 C2 O1 SINGLE n 1.480 0.0174 1.480 0.0174 +T98 C2 C16 SINGLE n 1.521 0.0100 1.521 0.0100 +T98 C3 C4 SINGLE y 1.384 0.0135 1.384 0.0135 +T98 C3 C8 DOUBLE y 1.398 0.0115 1.398 0.0115 +T98 C4 C5 DOUBLE y 1.392 0.0103 1.392 0.0103 +T98 C5 C6 SINGLE y 1.404 0.0148 1.404 0.0148 +T98 C5 C10 SINGLE n 1.471 0.0100 1.471 0.0100 +T98 C6 C7 DOUBLE y 1.372 0.0148 1.372 0.0148 +T98 C7 C8 SINGLE y 1.388 0.0100 1.388 0.0100 +T98 C8 N1 SINGLE n 1.408 0.0100 1.408 0.0100 +T98 N1 C9 SINGLE n 1.361 0.0200 1.361 0.0200 +T98 C9 S1 DOUBLE n 1.672 0.0199 1.672 0.0199 +T98 C9 O1 SINGLE n 1.355 0.0146 1.355 0.0146 +T98 C10 C11 DOUBLE y 1.383 0.0100 1.383 0.0100 +T98 C10 N2 SINGLE y 1.397 0.0193 1.397 0.0193 +T98 C11 C12 SINGLE y 1.402 0.0194 1.402 0.0194 +T98 C12 C13 DOUBLE y 1.413 0.0200 1.413 0.0200 +T98 C13 N2 SINGLE y 1.384 0.0131 1.384 0.0131 +T98 C13 C15 SINGLE n 1.421 0.0100 1.421 0.0100 +T98 N2 C14 SINGLE n 1.457 0.0102 1.457 0.0102 +T98 C15 N3 TRIPLE n 1.141 0.0100 1.141 0.0100 +T98 C1 H11A SINGLE n 1.092 0.0100 0.975 0.0151 +T98 C1 H12A SINGLE n 1.092 0.0100 0.975 0.0151 +T98 C1 H13 SINGLE n 1.092 0.0100 0.975 0.0151 +T98 C4 H4 SINGLE n 1.085 0.0150 0.945 0.0189 +T98 C6 H6 SINGLE n 1.085 0.0150 0.944 0.0135 +T98 C7 H7 SINGLE n 1.085 0.0150 0.941 0.0118 +T98 N1 HN1 SINGLE n 1.013 0.0120 0.872 0.0200 +T98 C11 H11 SINGLE n 1.085 0.0150 0.947 0.0129 +T98 C12 H12 SINGLE n 1.085 0.0150 0.945 0.0138 +T98 C14 H141 SINGLE n 1.092 0.0100 0.972 0.0165 +T98 C14 H142 SINGLE n 1.092 0.0100 0.972 0.0165 +T98 C14 H143 SINGLE n 1.092 0.0100 0.972 0.0165 +T98 C16 H161 SINGLE n 1.092 0.0100 0.975 0.0151 +T98 C16 H162 SINGLE n 1.092 0.0100 0.975 0.0151 +T98 C16 H163 SINGLE n 1.092 0.0100 0.975 0.0151 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -112,71 +154,72 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -T98 C2 C1 H11A 109.930 1.50 -T98 C2 C1 H12A 109.930 1.50 -T98 C2 C1 H13 109.930 1.50 -T98 H11A C1 H12A 109.173 2.00 -T98 H11A C1 H13 109.173 2.00 -T98 H12A C1 H13 109.173 2.00 -T98 C1 C2 C3 111.605 1.50 -T98 C1 C2 O1 105.033 1.91 -T98 C1 C2 C16 109.927 1.50 -T98 C3 C2 O1 110.720 1.50 -T98 C3 C2 C16 111.605 1.50 -T98 O1 C2 C16 105.033 1.91 -T98 C2 C3 C4 121.300 1.50 -T98 C2 C3 C8 119.618 1.98 -T98 C4 C3 C8 119.082 1.50 -T98 C3 C4 C5 121.000 1.51 -T98 C3 C4 H4 119.317 1.50 -T98 C5 C4 H4 119.684 1.50 -T98 C4 C5 C6 119.139 1.50 -T98 C4 C5 C10 120.468 1.50 -T98 C6 C5 C10 120.392 1.50 -T98 C5 C6 C7 120.464 1.50 -T98 C5 C6 H6 119.695 1.50 -T98 C7 C6 H6 119.841 1.50 -T98 C6 C7 C8 120.153 1.50 -T98 C6 C7 H7 119.785 1.50 -T98 C8 C7 H7 120.062 1.50 -T98 C3 C8 C7 120.162 1.50 -T98 C3 C8 N1 119.521 1.50 -T98 C7 C8 N1 120.317 1.50 -T98 C8 N1 C9 121.855 2.56 -T98 C8 N1 HN1 118.980 2.27 -T98 C9 N1 HN1 119.165 2.58 -T98 N1 C9 S1 121.275 1.71 -T98 N1 C9 O1 120.223 2.26 -T98 S1 C9 O1 118.502 1.50 -T98 C2 O1 C9 119.296 2.75 -T98 C5 C10 C11 129.307 1.52 -T98 C5 C10 N2 123.016 2.46 -T98 C11 C10 N2 107.677 1.50 -T98 C10 C11 C12 107.622 1.50 -T98 C10 C11 H11 126.122 1.50 -T98 C12 C11 H11 126.256 1.50 -T98 C11 C12 C13 106.947 1.50 -T98 C11 C12 H12 126.334 2.01 -T98 C13 C12 H12 126.719 1.50 -T98 C12 C13 N2 109.130 2.05 -T98 C12 C13 C15 126.672 2.24 -T98 N2 C13 C15 124.198 1.50 -T98 C10 N2 C13 108.641 1.96 -T98 C10 N2 C14 124.835 2.75 -T98 C13 N2 C14 124.795 3.00 -T98 N2 C14 H141 109.303 1.50 -T98 N2 C14 H142 109.303 1.50 -T98 N2 C14 H143 109.303 1.50 -T98 H141 C14 H142 109.448 1.52 -T98 H141 C14 H143 109.448 1.52 -T98 H142 C14 H143 109.448 1.52 -T98 C13 C15 N3 178.257 1.50 -T98 C2 C16 H161 109.930 1.50 -T98 C2 C16 H162 109.930 1.50 -T98 C2 C16 H163 109.930 1.50 -T98 H161 C16 H162 109.173 2.00 -T98 H161 C16 H163 109.173 2.00 -T98 H162 C16 H163 109.173 2.00 +T98 C2 C1 H11A 109.479 1.50 +T98 C2 C1 H12A 109.479 1.50 +T98 C2 C1 H13 109.479 1.50 +T98 H11A C1 H12A 109.399 3.00 +T98 H11A C1 H13 109.399 3.00 +T98 H12A C1 H13 109.399 3.00 +T98 C1 C2 C3 111.898 2.00 +T98 C1 C2 O1 105.086 3.00 +T98 C1 C2 C16 110.108 1.50 +T98 C3 C2 O1 110.864 1.50 +T98 C3 C2 C16 111.898 2.00 +T98 O1 C2 C16 105.086 3.00 +T98 C2 C3 C4 120.979 1.50 +T98 C2 C3 C8 119.922 1.50 +T98 C4 C3 C8 119.099 1.50 +T98 C3 C4 C5 120.989 1.94 +T98 C3 C4 H4 119.491 1.50 +T98 C5 C4 H4 119.520 1.50 +T98 C4 C5 C6 118.585 1.50 +T98 C4 C5 C10 120.753 2.12 +T98 C6 C5 C10 120.661 1.72 +T98 C5 C6 C7 120.774 1.50 +T98 C5 C6 H6 119.692 1.50 +T98 C7 C6 H6 119.534 1.50 +T98 C6 C7 C8 120.018 1.50 +T98 C6 C7 H7 119.702 1.50 +T98 C8 C7 H7 120.281 1.50 +T98 C3 C8 C7 120.535 1.50 +T98 C3 C8 N1 119.186 1.50 +T98 C7 C8 N1 120.279 1.50 +T98 C8 N1 C9 122.505 3.00 +T98 C8 N1 HN1 118.825 3.00 +T98 C9 N1 HN1 118.670 3.00 +T98 N1 C9 S1 122.721 3.00 +T98 N1 C9 O1 118.951 1.60 +T98 S1 C9 O1 118.329 2.45 +T98 C2 O1 C9 119.134 3.00 +T98 C5 C10 C11 129.281 2.85 +T98 C5 C10 N2 122.612 2.77 +T98 C11 C10 N2 108.107 1.50 +T98 C10 C11 C12 108.058 1.50 +T98 C10 C11 H11 125.612 1.50 +T98 C12 C11 H11 126.331 1.50 +T98 C11 C12 C13 107.981 1.50 +T98 C11 C12 H12 126.041 1.50 +T98 C13 C12 H12 125.978 1.50 +T98 C12 C13 N2 108.222 1.50 +T98 C12 C13 C15 128.466 2.71 +T98 N2 C13 C15 123.312 3.00 +T98 C10 N2 C13 107.633 1.50 +T98 C10 N2 C14 126.505 2.45 +T98 C13 N2 C14 125.862 1.50 +T98 N2 C14 H141 109.463 1.50 +T98 N2 C14 H142 109.463 1.50 +T98 N2 C14 H143 109.463 1.50 +T98 H141 C14 H142 109.457 2.81 +T98 H141 C14 H143 109.457 2.81 +T98 H142 C14 H143 109.457 2.81 +T98 C13 C15 N3 180.000 3.00 +T98 C2 C16 H161 109.479 1.50 +T98 C2 C16 H162 109.479 1.50 +T98 C2 C16 H163 109.479 1.50 +T98 H161 C16 H162 109.399 3.00 +T98 H161 C16 H163 109.399 3.00 +T98 H162 C16 H163 109.399 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -187,27 +230,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -T98 sp3_sp3_3 H11A C1 C2 C16 60.000 10.0 3 -T98 const_sp2_sp2_3 C5 C10 C11 C12 180.000 5.0 2 -T98 const_44 C5 C10 N2 C14 0.000 10.0 2 -T98 const_sp2_sp2_5 C10 C11 C12 C13 0.000 5.0 2 -T98 const_10 C11 C12 C13 C15 180.000 10.0 2 -T98 const_16 C15 C13 N2 C14 0.000 10.0 2 -T98 other_tor_1 N3 C15 C13 C12 90.000 10.0 1 -T98 sp2_sp3_7 C10 N2 C14 H141 150.000 10.0 6 -T98 sp3_sp3_12 C1 C2 O1 C9 -60.000 10.0 3 -T98 sp2_sp3_5 C4 C3 C2 C1 -60.000 10.0 6 -T98 sp3_sp3_15 H161 C16 C2 C1 60.000 10.0 3 -T98 const_23 C2 C3 C4 C5 180.000 10.0 2 -T98 const_18 C2 C3 C8 C7 180.000 10.0 2 -T98 const_25 C3 C4 C5 C6 0.000 10.0 2 -T98 sp2_sp2_11 C11 C10 C5 C4 180.000 5.0 2 -T98 const_29 C4 C5 C6 C7 0.000 10.0 2 -T98 const_33 C5 C6 C7 C8 0.000 10.0 2 -T98 const_37 C6 C7 C8 C3 0.000 10.0 2 -T98 sp2_sp2_1 C3 C8 N1 C9 0.000 5.0 2 -T98 sp2_sp2_7 S1 C9 N1 C8 180.000 5.0 2 -T98 sp2_sp2_10 S1 C9 O1 C2 180.000 5.0 2 +T98 sp3_sp3_1 H11A C1 C2 C16 60.000 10.0 3 +T98 const_0 C5 C10 C11 C12 180.000 0.0 1 +T98 const_1 C5 C10 N2 C14 0.000 0.0 1 +T98 const_2 C10 C11 C12 C13 0.000 0.0 1 +T98 const_3 C11 C12 C13 C15 180.000 0.0 1 +T98 const_4 C15 C13 N2 C14 0.000 0.0 1 +T98 sp2_sp3_1 C10 N2 C14 H141 150.000 20.0 6 +T98 sp2_sp3_2 C1 C2 O1 C9 -60.000 20.0 3 +T98 sp2_sp3_3 C4 C3 C2 C1 -60.000 20.0 6 +T98 sp3_sp3_2 H161 C16 C2 C1 60.000 10.0 3 +T98 const_5 C2 C3 C4 C5 180.000 0.0 1 +T98 const_6 C2 C3 C8 C7 180.000 0.0 1 +T98 const_7 C3 C4 C5 C6 0.000 0.0 1 +T98 sp2_sp2_1 C11 C10 C5 C4 180.000 5.0 2 +T98 const_8 C4 C5 C6 C7 0.000 0.0 1 +T98 const_9 C5 C6 C7 C8 0.000 0.0 1 +T98 const_10 C6 C7 C8 C3 0.000 0.0 1 +T98 sp2_sp2_2 C3 C8 N1 C9 0.000 5.0 1 +T98 sp2_sp2_3 S1 C9 N1 C8 180.000 5.0 1 +T98 sp2_sp2_4 S1 C9 O1 C2 180.000 5.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -216,61 +259,87 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -T98 chir_1 C2 O1 C3 C1 both +T98 chir_1 C2 O1 C3 C1 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -T98 plan-1 C10 0.020 -T98 plan-1 C11 0.020 -T98 plan-1 C12 0.020 -T98 plan-1 C13 0.020 -T98 plan-1 C14 0.020 -T98 plan-1 C15 0.020 -T98 plan-1 C5 0.020 -T98 plan-1 H11 0.020 -T98 plan-1 H12 0.020 -T98 plan-1 N2 0.020 -T98 plan-2 C10 0.020 -T98 plan-2 C2 0.020 -T98 plan-2 C3 0.020 -T98 plan-2 C4 0.020 -T98 plan-2 C5 0.020 -T98 plan-2 C6 0.020 -T98 plan-2 C7 0.020 -T98 plan-2 C8 0.020 -T98 plan-2 H4 0.020 -T98 plan-2 H6 0.020 -T98 plan-2 H7 0.020 -T98 plan-2 N1 0.020 -T98 plan-3 C8 0.020 -T98 plan-3 C9 0.020 -T98 plan-3 HN1 0.020 -T98 plan-3 N1 0.020 -T98 plan-4 C9 0.020 -T98 plan-4 N1 0.020 -T98 plan-4 O1 0.020 -T98 plan-4 S1 0.020 +T98 plan-1 C10 0.020 +T98 plan-1 C11 0.020 +T98 plan-1 C12 0.020 +T98 plan-1 C13 0.020 +T98 plan-1 C14 0.020 +T98 plan-1 C15 0.020 +T98 plan-1 C5 0.020 +T98 plan-1 H11 0.020 +T98 plan-1 H12 0.020 +T98 plan-1 N2 0.020 +T98 plan-2 C10 0.020 +T98 plan-2 C2 0.020 +T98 plan-2 C3 0.020 +T98 plan-2 C4 0.020 +T98 plan-2 C5 0.020 +T98 plan-2 C6 0.020 +T98 plan-2 C7 0.020 +T98 plan-2 C8 0.020 +T98 plan-2 H4 0.020 +T98 plan-2 H6 0.020 +T98 plan-2 H7 0.020 +T98 plan-2 N1 0.020 +T98 plan-3 C8 0.020 +T98 plan-3 C9 0.020 +T98 plan-3 HN1 0.020 +T98 plan-3 N1 0.020 +T98 plan-4 C9 0.020 +T98 plan-4 N1 0.020 +T98 plan-4 O1 0.020 +T98 plan-4 S1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +T98 ring-1 C2 NO +T98 ring-1 C3 NO +T98 ring-1 C8 NO +T98 ring-1 N1 NO +T98 ring-1 C9 NO +T98 ring-1 O1 NO +T98 ring-2 C10 YES +T98 ring-2 C11 YES +T98 ring-2 C12 YES +T98 ring-2 C13 YES +T98 ring-2 N2 YES +T98 ring-3 C3 YES +T98 ring-3 C4 YES +T98 ring-3 C5 YES +T98 ring-3 C6 YES +T98 ring-3 C7 YES +T98 ring-3 C8 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -T98 SMILES ACDLabs 10.04 N#Cc3ccc(c1ccc2NC(=S)OC(c2c1)(C)C)n3C -T98 SMILES_CANONICAL CACTVS 3.341 Cn1c(ccc1c2ccc3NC(=S)OC(C)(C)c3c2)C#N -T98 SMILES CACTVS 3.341 Cn1c(ccc1c2ccc3NC(=S)OC(C)(C)c3c2)C#N -T98 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1(c2cc(ccc2NC(=S)O1)c3ccc(n3C)C#N)C -T98 SMILES "OpenEye OEToolkits" 1.5.0 CC1(c2cc(ccc2NC(=S)O1)c3ccc(n3C)C#N)C -T98 InChI InChI 1.03 InChI=1S/C16H15N3OS/c1-16(2)12-8-10(4-6-13(12)18-15(21)20-16)14-7-5-11(9-17)19(14)3/h4-8H,1-3H3,(H,18,21) -T98 InChIKey InChI 1.03 PYVFWTPEBMRKSR-UHFFFAOYSA-N +T98 SMILES ACDLabs 10.04 "N#Cc3ccc(c1ccc2NC(=S)OC(c2c1)(C)C)n3C" +T98 SMILES_CANONICAL CACTVS 3.341 "Cn1c(ccc1c2ccc3NC(=S)OC(C)(C)c3c2)C#N" +T98 SMILES CACTVS 3.341 "Cn1c(ccc1c2ccc3NC(=S)OC(C)(C)c3c2)C#N" +T98 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1(c2cc(ccc2NC(=S)O1)c3ccc(n3C)C#N)C" +T98 SMILES "OpenEye OEToolkits" 1.5.0 "CC1(c2cc(ccc2NC(=S)O1)c3ccc(n3C)C#N)C" +T98 InChI InChI 1.03 "InChI=1S/C16H15N3OS/c1-16(2)12-8-10(4-6-13(12)18-15(21)20-16)14-7-5-11(9-17)19(14)3/h4-8H,1-3H3,(H,18,21)" +T98 InChIKey InChI 1.03 PYVFWTPEBMRKSR-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -T98 acedrg 243 "dictionary generator" -T98 acedrg_database 11 "data source" -T98 rdkit 2017.03.2 "Chemoinformatics tool" -T98 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +T98 acedrg 326 "dictionary generator" +T98 acedrg_database 12 "data source" +T98 rdkit 2023.03.3 "Chemoinformatics tool" +T98 servalcat 0.4.120 'optimization tool' diff --git a/t/T9J.cif b/t/T9J.cif index be4ece367..b2dec80c5 100644 --- a/t/T9J.cif +++ b/t/T9J.cif @@ -7,99 +7,140 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -T9J T9J Nalpha-acetyl-N-(3-bromoprop-2-yn-1-yl)-L-tyrosinamide NON-POLYMER 35 20 . +T9J T9J "Nalpha-acetyl-N-(3-bromoprop-2-yn-1-yl)-L-tyrosinamide" NON-POLYMER 35 20 . data_comp_T9J loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -T9J N1 N NH1 0 7.886 2.378 22.589 -T9J C4 C CH2 0 6.357 0.459 22.290 -T9J C5 C CR6 0 6.191 0.610 20.797 -T9J C6 C CR16 0 5.812 1.823 20.233 -T9J C7 C CR16 0 5.656 1.967 18.861 -T9J C8 C CR6 0 5.874 0.884 18.023 -T9J C10 C CR16 0 6.401 -0.463 19.940 -T9J C13 C CSP 0 11.565 -1.332 22.772 -T9J C1 C CH3 0 7.550 4.754 22.932 -T9J C11 C C 0 8.855 0.128 22.252 -T9J C12 C CH2 0 10.244 -1.895 22.470 -T9J C14 C CSP 0 12.626 -0.869 22.980 -T9J C2 C C 0 7.250 3.330 23.287 -T9J C3 C CH1 0 7.704 0.950 22.838 -T9J C9 C CR16 0 6.248 -0.336 18.566 -T9J N2 N NH1 0 9.166 -1.006 22.891 -T9J O1 O O 0 6.450 3.059 24.182 -T9J O2 O OH1 0 5.720 1.018 16.664 -T9J O3 O O 0 9.440 0.510 21.239 -T9J BR1 BR BR 0 14.374 -0.102 23.315 -T9J H4 H H 0 8.434 2.615 21.951 -T9J H7 H H 0 6.254 -0.488 22.521 -T9J H6 H H 0 5.637 0.951 22.736 -T9J H8 H H 0 5.663 2.566 20.794 -T9J H9 H H 0 5.402 2.799 18.498 -T9J H11 H H 0 6.656 -1.297 20.299 -T9J H2 H H 0 8.106 4.792 22.137 -T9J H1 H H 0 8.017 5.180 23.669 -T9J H3 H H 0 6.720 5.227 22.763 -T9J H14 H H 0 10.148 -2.764 22.933 -T9J H15 H H 0 10.173 -2.058 21.497 -T9J H5 H H 0 7.703 0.812 23.817 -T9J H10 H H 0 6.398 -1.077 18.002 -T9J H13 H H 0 8.701 -1.239 23.594 -T9J H12 H H 0 6.208 0.554 16.127 +T9J N1 N1 N NH1 0 8.023 2.398 22.576 +T9J C4 C1 C CH2 0 6.367 0.571 22.271 +T9J C5 C2 C CR6 0 6.170 0.714 20.777 +T9J C6 C3 C CR16 0 5.733 1.909 20.216 +T9J C7 C4 C CR16 0 5.545 2.044 18.850 +T9J C8 C5 C CR6 0 5.782 0.971 18.010 +T9J C10 C6 C CR16 0 6.394 -0.354 19.914 +T9J C13 C7 C CSP 0 11.529 -1.469 22.830 +T9J C1 C8 C CH3 0 8.076 4.806 22.920 +T9J C11 C9 C C 0 8.849 0.064 22.307 +T9J C12 C10 C CH2 0 10.170 -1.986 22.648 +T9J C14 C11 C CSP 0 12.619 -1.056 22.975 +T9J C2 C12 C C 0 7.627 3.419 23.349 +T9J C3 C13 C CH1 0 7.743 0.989 22.834 +T9J C9 C14 C CR16 0 6.210 -0.232 18.546 +T9J N2 N2 N NH1 0 9.135 -1.031 23.027 +T9J O1 O1 O O 0 6.919 3.266 24.362 +T9J O2 O2 O OH1 0 5.580 1.151 16.667 +T9J O3 O3 O O 0 9.420 0.355 21.244 +T9J BR1 BR1 BR BR 0 14.293 -0.422 23.196 +T9J H4 H4 H H 0 8.481 2.566 21.848 +T9J H7 H7 H H 0 5.680 1.100 22.726 +T9J H6 H6 H H 0 6.209 -0.363 22.518 +T9J H8 H8 H H 0 5.569 2.650 20.778 +T9J H9 H9 H H 0 5.254 2.865 18.493 +T9J H11 H11 H H 0 6.688 -1.179 20.266 +T9J H2 H2 H H 0 7.762 5.461 23.560 +T9J H1 H1 H H 0 7.710 5.010 22.046 +T9J H3 H3 H H 0 9.044 4.835 22.878 +T9J H14 H14 H H 0 10.042 -2.229 21.706 +T9J H15 H15 H H 0 10.060 -2.795 23.191 +T9J H5 H5 H H 0 7.712 0.863 23.817 +T9J H10 H10 H H 0 6.374 -0.968 17.981 +T9J H13 H13 H H 0 8.694 -1.214 23.761 +T9J H12 H12 H H 0 5.744 0.448 16.199 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +T9J N1 N(CCCH)(CCO)(H) +T9J C4 C(C[6a]C[6a]2)(CCHN)(H)2 +T9J C5 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +T9J C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +T9J C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +T9J C8 C[6a](C[6a]C[6a]H)2(OH){1|C<3>,2|H<1>} +T9J C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +T9J C13 C(CHHN)(CBr) +T9J C1 C(CNO)(H)3 +T9J C11 C(CCHN)(NCH)(O) +T9J C12 C(NCH)(CC)(H)2 +T9J C14 C(CC)(Br) +T9J C2 C(CH3)(NCH)(O) +T9J C3 C(CC[6a]HH)(CNO)(NCH)(H) +T9J C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +T9J N2 N(CCHH)(CCO)(H) +T9J O1 O(CCN) +T9J O2 O(C[6a]C[6a]2)(H) +T9J O3 O(CCN) +T9J BR1 Br(CC) +T9J H4 H(NCC) +T9J H7 H(CC[6a]CH) +T9J H6 H(CC[6a]CH) +T9J H8 H(C[6a]C[6a]2) +T9J H9 H(C[6a]C[6a]2) +T9J H11 H(C[6a]C[6a]2) +T9J H2 H(CCHH) +T9J H1 H(CCHH) +T9J H3 H(CCHH) +T9J H14 H(CCHN) +T9J H15 H(CCHN) +T9J H5 H(CCCN) +T9J H10 H(C[6a]C[6a]2) +T9J H13 H(NCC) +T9J H12 H(OC[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -T9J C1 C2 SINGLE n 1.495 0.0100 1.495 0.0100 -T9J C2 O1 DOUBLE n 1.229 0.0102 1.229 0.0102 -T9J N1 C2 SINGLE n 1.335 0.0100 1.335 0.0100 -T9J N1 C3 SINGLE n 1.456 0.0100 1.456 0.0100 -T9J C4 C3 SINGLE n 1.532 0.0110 1.532 0.0110 -T9J C4 C5 SINGLE n 1.508 0.0100 1.508 0.0100 -T9J C5 C6 DOUBLE y 1.385 0.0110 1.385 0.0110 -T9J C6 C7 SINGLE y 1.385 0.0100 1.385 0.0100 -T9J C7 C8 DOUBLE y 1.383 0.0100 1.383 0.0100 -T9J C8 C9 SINGLE y 1.383 0.0100 1.383 0.0100 -T9J C10 C9 DOUBLE y 1.385 0.0100 1.385 0.0100 -T9J C8 O2 SINGLE n 1.374 0.0155 1.374 0.0155 -T9J C11 C3 SINGLE n 1.527 0.0118 1.527 0.0118 -T9J C11 O3 DOUBLE n 1.229 0.0102 1.229 0.0102 -T9J C11 N2 SINGLE n 1.332 0.0119 1.332 0.0119 -T9J C12 N2 SINGLE n 1.457 0.0128 1.457 0.0128 -T9J C13 C12 SINGLE n 1.467 0.0100 1.467 0.0100 -T9J C13 C14 TRIPLE n 1.176 0.0123 1.176 0.0123 -T9J C5 C10 SINGLE y 1.385 0.0110 1.385 0.0110 -T9J C14 BR1 SINGLE n 1.938 0.0200 1.938 0.0200 -T9J N1 H4 SINGLE n 1.016 0.0100 0.873 0.0200 -T9J C4 H7 SINGLE n 1.089 0.0100 0.980 0.0164 -T9J C4 H6 SINGLE n 1.089 0.0100 0.980 0.0164 -T9J C6 H8 SINGLE n 1.082 0.0130 0.943 0.0173 -T9J C7 H9 SINGLE n 1.082 0.0130 0.943 0.0169 -T9J C10 H11 SINGLE n 1.082 0.0130 0.943 0.0173 -T9J C1 H2 SINGLE n 1.089 0.0100 0.971 0.0140 -T9J C1 H1 SINGLE n 1.089 0.0100 0.971 0.0140 -T9J C1 H3 SINGLE n 1.089 0.0100 0.971 0.0140 -T9J C12 H14 SINGLE n 1.089 0.0100 0.989 0.0100 -T9J C12 H15 SINGLE n 1.089 0.0100 0.989 0.0100 -T9J C3 H5 SINGLE n 1.089 0.0100 0.988 0.0200 -T9J C9 H10 SINGLE n 1.082 0.0130 0.943 0.0169 -T9J N2 H13 SINGLE n 1.016 0.0100 0.874 0.0200 -T9J O2 H12 SINGLE n 0.966 0.0059 0.861 0.0200 +T9J C1 C2 SINGLE n 1.511 0.0200 1.511 0.0200 +T9J C2 O1 DOUBLE n 1.238 0.0200 1.238 0.0200 +T9J N1 C2 SINGLE n 1.328 0.0113 1.328 0.0113 +T9J N1 C3 SINGLE n 1.454 0.0100 1.454 0.0100 +T9J C4 C3 SINGLE n 1.536 0.0156 1.536 0.0156 +T9J C4 C5 SINGLE n 1.509 0.0100 1.509 0.0100 +T9J C5 C6 DOUBLE y 1.390 0.0116 1.390 0.0116 +T9J C6 C7 SINGLE y 1.385 0.0100 1.385 0.0100 +T9J C7 C8 DOUBLE y 1.383 0.0100 1.383 0.0100 +T9J C8 C9 SINGLE y 1.383 0.0100 1.383 0.0100 +T9J C10 C9 DOUBLE y 1.385 0.0100 1.385 0.0100 +T9J C8 O2 SINGLE n 1.365 0.0137 1.365 0.0137 +T9J C11 C3 SINGLE n 1.528 0.0110 1.528 0.0110 +T9J C11 O3 DOUBLE n 1.235 0.0159 1.235 0.0159 +T9J C11 N2 SINGLE n 1.332 0.0113 1.332 0.0113 +T9J C12 N2 SINGLE n 1.455 0.0100 1.455 0.0100 +T9J C13 C12 SINGLE n 1.465 0.0100 1.465 0.0100 +T9J C13 C14 TRIPLE n 1.175 0.0200 1.175 0.0200 +T9J C5 C10 SINGLE y 1.390 0.0116 1.390 0.0116 +T9J C14 BR1 SINGLE n 1.803 0.0100 1.803 0.0100 +T9J N1 H4 SINGLE n 1.013 0.0120 0.872 0.0200 +T9J C4 H7 SINGLE n 1.092 0.0100 0.979 0.0110 +T9J C4 H6 SINGLE n 1.092 0.0100 0.979 0.0110 +T9J C6 H8 SINGLE n 1.085 0.0150 0.944 0.0143 +T9J C7 H9 SINGLE n 1.085 0.0150 0.942 0.0174 +T9J C10 H11 SINGLE n 1.085 0.0150 0.944 0.0143 +T9J C1 H2 SINGLE n 1.092 0.0100 0.969 0.0173 +T9J C1 H1 SINGLE n 1.092 0.0100 0.969 0.0173 +T9J C1 H3 SINGLE n 1.092 0.0100 0.969 0.0173 +T9J C12 H14 SINGLE n 1.092 0.0100 0.981 0.0140 +T9J C12 H15 SINGLE n 1.092 0.0100 0.981 0.0140 +T9J C3 H5 SINGLE n 1.092 0.0100 0.991 0.0200 +T9J C9 H10 SINGLE n 1.085 0.0150 0.942 0.0174 +T9J N2 H13 SINGLE n 1.013 0.0120 0.873 0.0200 +T9J O2 H12 SINGLE n 0.966 0.0059 0.858 0.0200 loop_ _chem_comp_angle.comp_id @@ -108,63 +149,63 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -T9J C2 N1 C3 121.978 1.76 -T9J C2 N1 H4 119.408 2.25 -T9J C3 N1 H4 118.614 1.50 -T9J C3 C4 C5 113.550 1.83 -T9J C3 C4 H7 108.810 1.50 -T9J C3 C4 H6 108.810 1.50 -T9J C5 C4 H7 108.862 1.50 -T9J C5 C4 H6 108.862 1.50 -T9J H7 C4 H6 107.782 1.50 -T9J C4 C5 C6 121.083 1.50 -T9J C4 C5 C10 121.083 1.50 -T9J C6 C5 C10 117.834 1.50 -T9J C5 C6 C7 121.472 1.50 -T9J C5 C6 H8 119.317 1.50 -T9J C7 C6 H8 119.210 1.50 -T9J C6 C7 C8 119.825 1.50 -T9J C6 C7 H9 120.168 1.50 -T9J C8 C7 H9 120.006 1.50 -T9J C7 C8 C9 119.571 1.50 -T9J C7 C8 O2 120.215 3.00 -T9J C9 C8 O2 120.215 3.00 -T9J C9 C10 C5 121.472 1.50 -T9J C9 C10 H11 119.210 1.50 -T9J C5 C10 H11 119.317 1.50 -T9J C12 C13 C14 178.255 1.50 -T9J C2 C1 H2 109.678 1.50 -T9J C2 C1 H1 109.678 1.50 -T9J C2 C1 H3 109.678 1.50 -T9J H2 C1 H1 109.365 1.50 -T9J H2 C1 H3 109.365 1.50 -T9J H1 C1 H3 109.365 1.50 -T9J C3 C11 O3 120.760 1.50 -T9J C3 C11 N2 116.223 1.50 -T9J O3 C11 N2 123.017 1.50 -T9J N2 C12 C13 111.532 1.60 -T9J N2 C12 H14 109.150 1.50 -T9J N2 C12 H15 109.150 1.50 -T9J C13 C12 H14 109.127 1.50 -T9J C13 C12 H15 109.127 1.50 -T9J H14 C12 H15 107.977 1.50 +T9J C2 N1 C3 123.338 1.50 +T9J C2 N1 H4 118.504 3.00 +T9J C3 N1 H4 118.158 3.00 +T9J C3 C4 C5 113.470 3.00 +T9J C3 C4 H7 108.697 1.50 +T9J C3 C4 H6 108.697 1.50 +T9J C5 C4 H7 108.859 1.50 +T9J C5 C4 H6 108.859 1.50 +T9J H7 C4 H6 107.843 2.16 +T9J C4 C5 C6 121.060 1.50 +T9J C4 C5 C10 121.060 1.50 +T9J C6 C5 C10 117.879 1.50 +T9J C5 C6 C7 121.468 1.50 +T9J C5 C6 H8 119.327 1.50 +T9J C7 C6 H8 119.205 1.50 +T9J C6 C7 C8 119.794 1.50 +T9J C6 C7 H9 120.177 1.50 +T9J C8 C7 H9 120.029 1.50 +T9J C7 C8 C9 119.597 1.50 +T9J C7 C8 O2 120.202 3.00 +T9J C9 C8 O2 120.202 3.00 +T9J C9 C10 C5 121.468 1.50 +T9J C9 C10 H11 119.205 1.50 +T9J C5 C10 H11 119.327 1.50 +T9J C12 C13 C14 180.000 3.00 +T9J C2 C1 H2 109.595 1.53 +T9J C2 C1 H1 109.595 1.53 +T9J C2 C1 H3 109.595 1.53 +T9J H2 C1 H1 109.363 2.66 +T9J H2 C1 H3 109.363 2.66 +T9J H1 C1 H3 109.363 2.66 +T9J C3 C11 O3 120.761 2.59 +T9J C3 C11 N2 116.361 1.50 +T9J O3 C11 N2 122.878 1.50 +T9J N2 C12 C13 113.162 1.50 +T9J N2 C12 H14 108.547 1.50 +T9J N2 C12 H15 108.547 1.50 +T9J C13 C12 H14 109.060 1.50 +T9J C13 C12 H15 109.060 1.50 +T9J H14 C12 H15 108.247 1.97 T9J C13 C14 BR1 180.000 3.00 -T9J C1 C2 O1 121.913 1.50 -T9J C1 C2 N1 116.420 1.50 -T9J O1 C2 N1 121.667 1.50 -T9J N1 C3 C4 111.012 1.50 -T9J N1 C3 C11 110.600 2.58 -T9J N1 C3 H5 108.047 1.50 -T9J C4 C3 C11 110.507 1.62 -T9J C4 C3 H5 108.341 1.50 -T9J C11 C3 H5 108.179 1.50 -T9J C8 C9 C10 119.825 1.50 -T9J C8 C9 H10 120.006 1.50 -T9J C10 C9 H10 120.168 1.50 -T9J C11 N2 C12 122.163 2.35 -T9J C11 N2 H13 119.086 1.52 -T9J C12 N2 H13 118.751 2.23 -T9J C8 O2 H12 120.000 3.00 +T9J C1 C2 O1 121.850 1.50 +T9J C1 C2 N1 116.157 1.50 +T9J O1 C2 N1 121.993 1.50 +T9J N1 C3 C4 110.977 1.90 +T9J N1 C3 C11 111.591 3.00 +T9J N1 C3 H5 107.924 1.80 +T9J C4 C3 C11 110.202 2.67 +T9J C4 C3 H5 108.342 2.27 +T9J C11 C3 H5 107.790 2.84 +T9J C8 C9 C10 119.794 1.50 +T9J C8 C9 H10 120.029 1.50 +T9J C10 C9 H10 120.177 1.50 +T9J C11 N2 C12 122.024 1.50 +T9J C11 N2 H13 118.887 3.00 +T9J C12 N2 H13 119.089 3.00 +T9J C8 O2 H12 109.970 3.00 loop_ _chem_comp_tor.comp_id @@ -176,23 +217,21 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -T9J sp2_sp2_1 C1 C2 N1 C3 180.000 5.0 2 -T9J sp2_sp3_7 C2 N1 C3 C4 0.000 10.0 6 -T9J sp2_sp3_26 C11 N2 C12 C13 120.000 10.0 6 -T9J sp3_sp3_1 N1 C3 C4 C5 180.000 10.0 3 -T9J sp2_sp3_14 C6 C5 C4 C3 -90.000 10.0 6 -T9J const_sp2_sp2_3 C4 C5 C6 C7 180.000 5.0 2 -T9J const_22 C9 C10 C5 C4 180.000 10.0 2 -T9J const_sp2_sp2_5 C5 C6 C7 C8 0.000 5.0 2 -T9J const_10 C6 C7 C8 O2 180.000 10.0 2 -T9J const_15 O2 C8 C9 C10 180.000 10.0 2 -T9J sp2_sp2_5 C7 C8 O2 H12 180.000 5.0 2 -T9J const_17 C5 C10 C9 C8 0.000 10.0 2 -T9J sp3_sp3_10 C14 C13 C12 N2 180.000 10.0 3 -T9J other_tor_1 C12 C13 C14 BR1 180.000 10.0 1 -T9J sp2_sp3_1 O1 C2 C1 H2 0.000 10.0 6 -T9J sp2_sp3_19 O3 C11 C3 N1 0.000 10.0 6 -T9J sp2_sp2_7 C3 C11 N2 C12 180.000 5.0 2 +T9J sp2_sp2_1 C1 C2 N1 C3 180.000 5.0 2 +T9J sp2_sp3_1 C2 N1 C3 C4 0.000 20.0 6 +T9J sp2_sp3_2 C11 N2 C12 C13 120.000 20.0 6 +T9J sp3_sp3_1 N1 C3 C4 C5 180.000 10.0 3 +T9J sp2_sp3_3 C6 C5 C4 C3 -90.000 20.0 6 +T9J const_0 C4 C5 C6 C7 180.000 0.0 1 +T9J const_1 C9 C10 C5 C4 180.000 0.0 1 +T9J const_2 C5 C6 C7 C8 0.000 0.0 1 +T9J const_3 C6 C7 C8 O2 180.000 0.0 1 +T9J const_4 O2 C8 C9 C10 180.000 0.0 1 +T9J sp2_sp2_2 C7 C8 O2 H12 180.000 5.0 2 +T9J const_5 C5 C10 C9 C8 0.000 0.0 1 +T9J sp2_sp3_4 O1 C2 C1 H2 0.000 20.0 6 +T9J sp2_sp3_5 O3 C11 C3 N1 0.000 20.0 6 +T9J sp2_sp2_3 C3 C11 N2 C12 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -210,33 +249,45 @@ _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd T9J plan-1 C10 0.020 -T9J plan-1 C4 0.020 -T9J plan-1 C5 0.020 -T9J plan-1 C6 0.020 -T9J plan-1 C7 0.020 -T9J plan-1 C8 0.020 -T9J plan-1 C9 0.020 +T9J plan-1 C4 0.020 +T9J plan-1 C5 0.020 +T9J plan-1 C6 0.020 +T9J plan-1 C7 0.020 +T9J plan-1 C8 0.020 +T9J plan-1 C9 0.020 T9J plan-1 H10 0.020 T9J plan-1 H11 0.020 -T9J plan-1 H8 0.020 -T9J plan-1 H9 0.020 -T9J plan-1 O2 0.020 -T9J plan-2 C2 0.020 -T9J plan-2 C3 0.020 -T9J plan-2 H4 0.020 -T9J plan-2 N1 0.020 +T9J plan-1 H8 0.020 +T9J plan-1 H9 0.020 +T9J plan-1 O2 0.020 +T9J plan-2 C2 0.020 +T9J plan-2 C3 0.020 +T9J plan-2 H4 0.020 +T9J plan-2 N1 0.020 T9J plan-3 C11 0.020 -T9J plan-3 C3 0.020 -T9J plan-3 N2 0.020 -T9J plan-3 O3 0.020 -T9J plan-4 C1 0.020 -T9J plan-4 C2 0.020 -T9J plan-4 N1 0.020 -T9J plan-4 O1 0.020 +T9J plan-3 C3 0.020 +T9J plan-3 N2 0.020 +T9J plan-3 O3 0.020 +T9J plan-4 C1 0.020 +T9J plan-4 C2 0.020 +T9J plan-4 N1 0.020 +T9J plan-4 O1 0.020 T9J plan-5 C11 0.020 T9J plan-5 C12 0.020 T9J plan-5 H13 0.020 -T9J plan-5 N2 0.020 +T9J plan-5 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +T9J ring-1 C5 YES +T9J ring-1 C6 YES +T9J ring-1 C7 YES +T9J ring-1 C8 YES +T9J ring-1 C10 YES +T9J ring-1 C9 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -244,20 +295,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -T9J SMILES ACDLabs 12.01 N(C(Cc1ccc(cc1)O)C(=O)NCC#CBr)C(C)=O -T9J InChI InChI 1.03 InChI=1S/C14H15BrN2O3/c1-10(18)17-13(14(20)16-8-2-7-15)9-11-3-5-12(19)6-4-11/h3-6,13,19H,8-9H2,1H3,(H,16,20)(H,17,18)/t13-/m0/s1 -T9J InChIKey InChI 1.03 NITJFOXRSHCWBE-ZDUSSCGKSA-N -T9J SMILES_CANONICAL CACTVS 3.385 CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC#CBr -T9J SMILES CACTVS 3.385 CC(=O)N[CH](Cc1ccc(O)cc1)C(=O)NCC#CBr -T9J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)NCC#CBr -T9J SMILES "OpenEye OEToolkits" 2.0.7 CC(=O)NC(Cc1ccc(cc1)O)C(=O)NCC#CBr +T9J SMILES ACDLabs 12.01 "N(C(Cc1ccc(cc1)O)C(=O)NCC#CBr)C(C)=O" +T9J InChI InChI 1.03 "InChI=1S/C14H15BrN2O3/c1-10(18)17-13(14(20)16-8-2-7-15)9-11-3-5-12(19)6-4-11/h3-6,13,19H,8-9H2,1H3,(H,16,20)(H,17,18)/t13-/m0/s1" +T9J InChIKey InChI 1.03 NITJFOXRSHCWBE-ZDUSSCGKSA-N +T9J SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC#CBr" +T9J SMILES CACTVS 3.385 "CC(=O)N[CH](Cc1ccc(O)cc1)C(=O)NCC#CBr" +T9J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)NCC#CBr" +T9J SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)NC(Cc1ccc(cc1)O)C(=O)NCC#CBr" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -T9J acedrg 243 "dictionary generator" -T9J acedrg_database 11 "data source" -T9J rdkit 2017.03.2 "Chemoinformatics tool" -T9J refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +T9J acedrg 326 "dictionary generator" +T9J acedrg_database 12 "data source" +T9J rdkit 2023.03.3 "Chemoinformatics tool" +T9J servalcat 0.4.120 'optimization tool' diff --git a/t/T9K.cif b/t/T9K.cif index d174a8663..5af6ebe0e 100644 --- a/t/T9K.cif +++ b/t/T9K.cif @@ -13,69 +13,98 @@ data_comp_T9K loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -T9K C10 C CR6 0 2.013 -5.093 5.273 -T9K C13 C CSP 0 0.590 -5.301 5.372 -T9K C01 C CH3 0 7.573 -0.884 5.464 -T9K C03 C C 0 8.065 -3.195 5.529 -T9K C05 C CH2 0 6.812 -3.871 6.026 -T9K C07 C CR6 0 4.755 -4.690 5.081 -T9K C08 C CR16 0 3.914 -4.257 4.061 -T9K C09 C CR16 0 2.549 -4.457 4.157 -T9K C11 C CR16 0 2.855 -5.529 6.291 -T9K C12 C CR16 0 4.220 -5.331 6.196 -T9K N14 N NSP 0 -0.536 -5.515 5.449 -T9K O02 O O2 0 7.747 -2.147 4.775 -T9K O04 O O 0 9.180 -3.547 5.777 -T9K O06 O O2 0 6.104 -4.480 4.952 -T9K H1 H H 0 8.360 -0.694 6.000 -T9K H2 H H 0 6.794 -0.936 6.039 -T9K H3 H H 0 7.447 -0.177 4.812 -T9K H4 H H 0 6.242 -3.216 6.467 -T9K H5 H H 0 7.050 -4.552 6.680 -T9K H6 H H 0 4.274 -3.825 3.305 -T9K H7 H H 0 1.986 -4.158 3.464 -T9K H8 H H 0 2.501 -5.961 7.049 -T9K H9 H H 0 4.787 -5.628 6.888 +T9K C10 C1 C CR6 0 -2.617 1.440 -0.703 +T9K C13 C2 C CSP 0 -3.556 2.507 -0.935 +T9K C01 C3 C CH3 0 3.789 -0.006 -0.033 +T9K C03 C4 C C 0 2.006 -1.137 1.094 +T9K C05 C5 C CH2 0 0.836 -2.066 0.873 +T9K C07 C6 C CR6 0 -0.803 -0.620 -0.258 +T9K C08 C7 C CR16 0 -1.397 -0.464 -1.502 +T9K C09 C8 C CR16 0 -2.296 0.558 -1.725 +T9K C11 C9 C CR16 0 -2.029 1.289 0.546 +T9K C12 C10 C CR16 0 -1.130 0.266 0.770 +T9K N14 N1 N NSP 0 -4.301 3.354 -1.120 +T9K O02 O1 O O 0 2.647 -0.902 -0.054 +T9K O04 O2 O O 0 2.296 -0.692 2.169 +T9K O06 O3 O O 0 0.055 -1.699 -0.262 +T9K H1 H1 H H 0 3.512 0.864 0.300 +T9K H2 H2 H H 0 4.140 0.090 -0.933 +T9K H3 H3 H H 0 4.477 -0.373 0.547 +T9K H4 H4 H H 0 1.174 -2.974 0.745 +T9K H5 H5 H H 0 0.273 -2.071 1.671 +T9K H6 H6 H H 0 -1.181 -1.059 -2.201 +T9K H7 H7 H H 0 -2.689 0.653 -2.576 +T9K H8 H8 H H 0 -2.241 1.882 1.246 +T9K H9 H9 H H 0 -0.737 0.175 1.622 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +T9K C10 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +T9K C13 C(C[6a]C[6a]2)(N) +T9K C01 C(OC)(H)3 +T9K C03 C(CHHO)(OC)(O) +T9K C05 C(OC[6a])(COO)(H)2 +T9K C07 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +T9K C08 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +T9K C09 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +T9K C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +T9K C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +T9K N14 N(CC[6a]) +T9K O02 O(CH3)(CCO) +T9K O04 O(CCO) +T9K O06 O(C[6a]C[6a]2)(CCHH) +T9K H1 H(CHHO) +T9K H2 H(CHHO) +T9K H3 H(CHHO) +T9K H4 H(CCHO) +T9K H5 H(CCHO) +T9K H6 H(C[6a]C[6a]2) +T9K H7 H(C[6a]C[6a]2) +T9K H8 H(C[6a]C[6a]2) +T9K H9 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -T9K C08 C09 SINGLE y 1.379 0.0100 1.379 0.0100 -T9K C07 C08 DOUBLE y 1.386 0.0109 1.386 0.0109 -T9K C10 C09 DOUBLE y 1.389 0.0100 1.389 0.0100 +T9K C08 C09 SINGLE y 1.380 0.0100 1.380 0.0100 +T9K C07 C08 DOUBLE y 1.385 0.0121 1.385 0.0121 +T9K C10 C09 DOUBLE y 1.390 0.0100 1.390 0.0100 T9K C07 O06 SINGLE n 1.369 0.0100 1.369 0.0100 -T9K C05 O06 SINGLE n 1.420 0.0100 1.420 0.0100 -T9K C07 C12 SINGLE y 1.386 0.0109 1.386 0.0109 -T9K C01 O02 SINGLE n 1.447 0.0130 1.447 0.0130 -T9K C03 O02 SINGLE n 1.329 0.0100 1.329 0.0100 -T9K C10 C13 SINGLE n 1.441 0.0112 1.441 0.0112 -T9K C10 C11 SINGLE y 1.389 0.0100 1.389 0.0100 -T9K C03 C05 SINGLE n 1.507 0.0159 1.507 0.0159 -T9K C13 N14 TRIPLE n 1.149 0.0200 1.149 0.0200 +T9K C05 O06 SINGLE n 1.419 0.0106 1.419 0.0106 +T9K C07 C12 SINGLE y 1.385 0.0121 1.385 0.0121 +T9K C01 O02 SINGLE n 1.447 0.0133 1.447 0.0133 +T9K C03 O02 SINGLE n 1.327 0.0127 1.327 0.0127 +T9K C10 C13 SINGLE n 1.440 0.0107 1.440 0.0107 +T9K C10 C11 SINGLE y 1.390 0.0100 1.390 0.0100 +T9K C03 C05 SINGLE n 1.506 0.0157 1.506 0.0157 +T9K C13 N14 TRIPLE n 1.143 0.0104 1.143 0.0104 T9K C03 O04 DOUBLE n 1.196 0.0100 1.196 0.0100 -T9K C11 C12 DOUBLE y 1.379 0.0100 1.379 0.0100 -T9K C01 H1 SINGLE n 1.089 0.0100 0.970 0.0175 -T9K C01 H2 SINGLE n 1.089 0.0100 0.970 0.0175 -T9K C01 H3 SINGLE n 1.089 0.0100 0.970 0.0175 -T9K C05 H4 SINGLE n 1.089 0.0100 0.974 0.0102 -T9K C05 H5 SINGLE n 1.089 0.0100 0.974 0.0102 -T9K C08 H6 SINGLE n 1.082 0.0130 0.942 0.0129 -T9K C09 H7 SINGLE n 1.082 0.0130 0.942 0.0184 -T9K C11 H8 SINGLE n 1.082 0.0130 0.942 0.0184 -T9K C12 H9 SINGLE n 1.082 0.0130 0.942 0.0129 +T9K C11 C12 DOUBLE y 1.380 0.0100 1.380 0.0100 +T9K C01 H1 SINGLE n 1.092 0.0100 0.971 0.0163 +T9K C01 H2 SINGLE n 1.092 0.0100 0.971 0.0163 +T9K C01 H3 SINGLE n 1.092 0.0100 0.971 0.0163 +T9K C05 H4 SINGLE n 1.092 0.0100 0.977 0.0130 +T9K C05 H5 SINGLE n 1.092 0.0100 0.977 0.0130 +T9K C08 H6 SINGLE n 1.085 0.0150 0.943 0.0166 +T9K C09 H7 SINGLE n 1.085 0.0150 0.942 0.0182 +T9K C11 H8 SINGLE n 1.085 0.0150 0.942 0.0182 +T9K C12 H9 SINGLE n 1.085 0.0150 0.943 0.0166 loop_ _chem_comp_angle.comp_id @@ -84,42 +113,42 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -T9K C09 C10 C13 119.972 1.50 -T9K C09 C10 C11 120.056 1.50 -T9K C13 C10 C11 119.981 1.50 -T9K C10 C13 N14 177.968 1.50 -T9K O02 C01 H1 109.367 1.50 -T9K O02 C01 H2 109.367 1.50 -T9K O02 C01 H3 109.367 1.50 -T9K H1 C01 H2 109.532 1.53 -T9K H1 C01 H3 109.532 1.53 -T9K H2 C01 H3 109.532 1.53 -T9K O02 C03 C05 109.874 1.50 -T9K O02 C03 O04 124.975 1.50 -T9K C05 C03 O04 125.150 1.71 -T9K O06 C05 C03 110.451 2.51 -T9K O06 C05 H4 109.378 1.50 -T9K O06 C05 H5 109.378 1.50 -T9K C03 C05 H4 109.463 1.50 -T9K C03 C05 H5 109.463 1.50 -T9K H4 C05 H5 108.052 1.50 -T9K C08 C07 O06 120.040 3.00 -T9K C08 C07 C12 119.919 1.50 -T9K O06 C07 C12 120.040 3.00 -T9K C09 C08 C07 119.776 1.50 -T9K C09 C08 H6 120.135 1.50 -T9K C07 C08 H6 120.098 1.50 -T9K C08 C09 C10 120.226 1.50 -T9K C08 C09 H7 119.496 1.50 -T9K C10 C09 H7 120.278 1.50 -T9K C10 C11 C12 120.226 1.50 -T9K C10 C11 H8 120.278 1.50 -T9K C12 C11 H8 119.496 1.50 -T9K C07 C12 C11 119.776 1.50 -T9K C07 C12 H9 120.098 1.50 -T9K C11 C12 H9 120.135 1.50 -T9K C01 O02 C03 115.969 1.50 -T9K C07 O06 C05 117.722 1.50 +T9K C09 C10 C13 119.979 1.50 +T9K C09 C10 C11 120.042 1.50 +T9K C13 C10 C11 119.979 1.50 +T9K C10 C13 N14 180.000 3.00 +T9K O02 C01 H1 109.391 1.50 +T9K O02 C01 H2 109.391 1.50 +T9K O02 C01 H3 109.391 1.50 +T9K H1 C01 H2 109.526 2.98 +T9K H1 C01 H3 109.526 2.98 +T9K H2 C01 H3 109.526 2.98 +T9K O02 C03 C05 110.547 3.00 +T9K O02 C03 O04 124.619 1.50 +T9K C05 C03 O04 124.834 3.00 +T9K O06 C05 C03 110.690 3.00 +T9K O06 C05 H4 109.522 1.50 +T9K O06 C05 H5 109.522 1.50 +T9K C03 C05 H4 109.403 1.50 +T9K C03 C05 H5 109.403 1.50 +T9K H4 C05 H5 108.091 1.50 +T9K C08 C07 O06 120.036 3.00 +T9K C08 C07 C12 119.928 1.50 +T9K O06 C07 C12 120.036 3.00 +T9K C09 C08 C07 119.783 1.50 +T9K C09 C08 H6 120.135 1.50 +T9K C07 C08 H6 120.087 1.50 +T9K C08 C09 C10 120.228 1.50 +T9K C08 C09 H7 119.511 1.50 +T9K C10 C09 H7 120.260 1.50 +T9K C10 C11 C12 120.228 1.50 +T9K C10 C11 H8 120.260 1.50 +T9K C12 C11 H8 119.511 1.50 +T9K C07 C12 C11 119.783 1.50 +T9K C07 C12 H9 120.087 1.50 +T9K C11 C12 H9 120.135 1.50 +T9K C01 O02 C03 115.844 1.53 +T9K C07 O06 C05 117.665 1.50 loop_ _chem_comp_tor.comp_id @@ -131,18 +160,17 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -T9K other_tor_1 N14 C13 C10 C09 90.000 10.0 1 -T9K const_sp2_sp2_2 C08 C09 C10 C13 180.000 5.0 2 -T9K const_23 C13 C10 C11 C12 180.000 10.0 2 -T9K sp3_sp3_5 H1 C01 O02 C03 -60.000 10.0 3 -T9K sp2_sp2_3 C05 C03 O02 C01 180.000 5.0 2 -T9K sp2_sp3_2 O02 C03 C05 O06 120.000 10.0 6 -T9K sp3_sp3_1 C03 C05 O06 C07 180.000 10.0 3 -T9K sp2_sp2_1 C08 C07 O06 C05 180.000 5.0 2 -T9K const_11 O06 C07 C08 C09 180.000 10.0 2 -T9K const_15 O06 C07 C12 C11 180.000 10.0 2 -T9K const_sp2_sp2_5 C07 C08 C09 C10 0.000 5.0 2 -T9K const_17 C10 C11 C12 C07 0.000 10.0 2 +T9K const_0 C08 C09 C10 C13 180.000 0.0 1 +T9K const_1 C13 C10 C11 C12 180.000 0.0 1 +T9K sp2_sp3_1 H1 C01 O02 C03 -60.000 20.0 3 +T9K sp2_sp2_1 C05 C03 O02 C01 180.000 5.0 2 +T9K sp2_sp3_2 O02 C03 C05 O06 120.000 20.0 6 +T9K sp2_sp3_3 C03 C05 O06 C07 180.000 20.0 3 +T9K sp2_sp2_2 C08 C07 O06 C05 180.000 5.0 2 +T9K const_2 O06 C07 C08 C09 180.000 0.0 1 +T9K const_3 O06 C07 C12 C11 180.000 0.0 1 +T9K const_4 C07 C08 C09 C10 0.000 0.0 1 +T9K const_5 C10 C11 C12 C07 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -156,35 +184,47 @@ T9K plan-1 C10 0.020 T9K plan-1 C11 0.020 T9K plan-1 C12 0.020 T9K plan-1 C13 0.020 -T9K plan-1 H6 0.020 -T9K plan-1 H7 0.020 -T9K plan-1 H8 0.020 -T9K plan-1 H9 0.020 +T9K plan-1 H6 0.020 +T9K plan-1 H7 0.020 +T9K plan-1 H8 0.020 +T9K plan-1 H9 0.020 T9K plan-1 O06 0.020 T9K plan-2 C03 0.020 T9K plan-2 C05 0.020 T9K plan-2 O02 0.020 T9K plan-2 O04 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +T9K ring-1 C10 YES +T9K ring-1 C07 YES +T9K ring-1 C08 YES +T9K ring-1 C09 YES +T9K ring-1 C11 YES +T9K ring-1 C12 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -T9K InChI InChI 1.03 InChI=1S/C10H9NO3/c1-13-10(12)7-14-9-4-2-8(6-11)3-5-9/h2-5H,7H2,1H3 -T9K InChIKey InChI 1.03 MAVSETCJUQQWBN-UHFFFAOYSA-N -T9K SMILES_CANONICAL CACTVS 3.385 COC(=O)COc1ccc(cc1)C#N -T9K SMILES CACTVS 3.385 COC(=O)COc1ccc(cc1)C#N -T9K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 COC(=O)COc1ccc(cc1)C#N -T9K SMILES "OpenEye OEToolkits" 2.0.7 COC(=O)COc1ccc(cc1)C#N +T9K InChI InChI 1.03 "InChI=1S/C10H9NO3/c1-13-10(12)7-14-9-4-2-8(6-11)3-5-9/h2-5H,7H2,1H3" +T9K InChIKey InChI 1.03 MAVSETCJUQQWBN-UHFFFAOYSA-N +T9K SMILES_CANONICAL CACTVS 3.385 "COC(=O)COc1ccc(cc1)C#N" +T9K SMILES CACTVS 3.385 "COC(=O)COc1ccc(cc1)C#N" +T9K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)COc1ccc(cc1)C#N" +T9K SMILES "OpenEye OEToolkits" 2.0.7 "COC(=O)COc1ccc(cc1)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -T9K acedrg 243 "dictionary generator" -T9K acedrg_database 11 "data source" -T9K rdkit 2017.03.2 "Chemoinformatics tool" -T9K refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +T9K acedrg 326 "dictionary generator" +T9K acedrg_database 12 "data source" +T9K rdkit 2023.03.3 "Chemoinformatics tool" +T9K servalcat 0.4.120 'optimization tool' diff --git a/t/T9N.cif b/t/T9N.cif index 7f5e6c11c..d11540e93 100644 --- a/t/T9N.cif +++ b/t/T9N.cif @@ -7,107 +7,151 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -T9N T9N 2-[(3-hydroxyphenyl)amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile NON-POLYMER 38 24 . +T9N T9N "2-[(3-hydroxyphenyl)amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile" NON-POLYMER 38 24 . data_comp_T9N loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -T9N C01 C CH3 0 51.001 -19.394 -9.998 -T9N N02 N NH1 0 50.584 -18.596 -11.137 -T9N C03 C CR5 0 51.393 -17.614 -11.748 -T9N N04 N NRD5 0 51.154 -17.111 -12.972 -T9N C05 C CR5 0 52.065 -16.160 -13.370 -T9N C06 C CH3 0 51.919 -15.521 -14.710 -T9N C07 C CR5 0 53.031 -15.912 -12.431 -T9N C08 C CR6 0 54.177 -14.994 -12.443 -T9N N09 N NRD6 0 55.414 -15.532 -12.510 -T9N C10 C CR6 0 56.489 -14.713 -12.527 -T9N N11 N NH1 0 57.745 -15.262 -12.597 -T9N C12 C CR6 0 58.151 -16.617 -12.664 -T9N C13 C CR16 0 59.114 -17.100 -11.780 -T9N C14 C CR6 0 59.518 -18.427 -11.846 -T9N O15 O OH1 0 60.465 -18.897 -10.968 -T9N C16 C CR16 0 58.972 -19.280 -12.794 -T9N C17 C CR16 0 58.019 -18.797 -13.672 -T9N C18 C CR16 0 57.609 -17.473 -13.620 -T9N N19 N NRD6 0 56.415 -13.361 -12.478 -T9N C20 C CR16 0 55.194 -12.820 -12.411 -T9N C21 C CR6 0 54.036 -13.597 -12.391 -T9N C22 C CSP 0 52.763 -12.934 -12.318 -T9N N23 N NSP 0 51.742 -12.408 -12.290 -T9N S24 S S2 0 52.754 -16.881 -11.106 -T9N H011 H H 0 51.659 -18.938 -9.457 -T9N H012 H H 0 51.379 -20.233 -10.298 -T9N H013 H H 0 50.236 -19.590 -9.437 -T9N H02 H H 0 49.787 -18.733 -11.470 -T9N H061 H H 0 52.660 -14.916 -14.868 -T9N H062 H H 0 51.087 -15.023 -14.744 -T9N H063 H H 0 51.912 -16.205 -15.397 -T9N H11 H H 0 58.399 -14.680 -12.600 -T9N H13 H H 0 59.489 -16.526 -11.134 -T9N H15 H H 0 60.432 -19.712 -10.693 -T9N H16 H H 0 59.248 -20.180 -12.837 -T9N H17 H H 0 57.647 -19.374 -14.316 -T9N H18 H H 0 56.956 -17.155 -14.221 -T9N H20 H H 0 55.113 -11.881 -12.376 +T9N C01 C01 C CH3 0 -5.127 2.838 0.011 +T9N N02 N02 N NH1 0 -3.855 2.374 0.526 +T9N C03 C03 C CR5 0 -3.269 1.187 0.226 +T9N N04 N04 N N20 0 -3.760 0.248 -0.581 +T9N C05 C05 C CR5 0 -2.933 -0.856 -0.654 +T9N C06 C06 C CH3 0 -3.391 -1.947 -1.577 +T9N C07 C07 C CR5 0 -1.733 -0.755 0.020 +T9N C08 C08 C CR6 0 -0.616 -1.659 0.256 +T9N N09 N09 N N20 0 0.574 -1.025 0.250 +T9N C10 C10 C CR6 0 1.680 -1.743 0.464 +T9N N11 N11 N NH1 0 2.904 -1.118 0.397 +T9N C12 C12 C CR6 0 3.345 0.222 0.376 +T9N C13 C13 C CR16 0 4.594 0.553 -0.141 +T9N C14 C14 C CR6 0 5.033 1.865 -0.144 +T9N O15 O15 O OH1 0 6.254 2.112 -0.710 +T9N C16 C16 C CR16 0 4.254 2.865 0.424 +T9N C17 C17 C CR16 0 3.036 2.535 0.973 +T9N C18 C18 C CR16 0 2.585 1.228 0.972 +T9N N19 N19 N N20 0 1.715 -3.053 0.782 +T9N C20 C20 C CR16 0 0.550 -3.672 0.853 +T9N C21 C21 C CR6 0 -0.656 -3.017 0.619 +T9N C22 C22 C CSP 0 -1.880 -3.760 0.727 +T9N N23 N23 N NSP 0 -2.844 -4.366 0.833 +T9N S24 S24 S S2 0 -1.736 0.753 0.895 +T9N H011 H011 H H 0 -5.512 2.179 -0.583 +T9N H012 H012 H H 0 -4.997 3.665 -0.475 +T9N H013 H013 H H 0 -5.736 2.995 0.747 +T9N H02 H02 H H 0 -3.443 2.896 1.063 +T9N H061 H061 H H 0 -2.622 -2.436 -1.907 +T9N H062 H062 H H 0 -3.870 -1.560 -2.326 +T9N H063 H063 H H 0 -3.976 -2.553 -1.098 +T9N H11 H11 H H 0 3.566 -1.696 0.361 +T9N H13 H13 H H 0 5.123 -0.115 -0.540 +T9N H15 H15 H H 0 6.479 2.942 -0.688 +T9N H16 H16 H H 0 4.557 3.760 0.432 +T9N H17 H17 H H 0 2.505 3.209 1.359 +T9N H18 H18 H H 0 1.750 1.024 1.351 +T9N H20 H20 H H 0 0.537 -4.589 1.071 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +T9N C01 C(NC[5a]H)(H)3 +T9N N02 N(C[5a]N[5a]S[5a])(CH3)(H) +T9N C03 C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|C<4>} +T9N N04 N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<3>} +T9N C05 C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CH3){1|C<3>,1|N<2>,1|N<3>} +T9N C06 C(C[5a]C[5a]N[5a])(H)3 +T9N C07 C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]C)(S[5a]C[5a]){1|C<2>,1|N<3>,2|C<3>} +T9N C08 C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]C)(N[6a]C[6a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>,2|N<2>} +T9N N09 N[6a](C[6a]C[5a]C[6a])(C[6a]N[6a]N){1|C<2>,1|S<2>,2|C<3>} +T9N C10 C[6a](N[6a]C[6a])2(NC[6a]H){1|H<1>,2|C<3>} +T9N N11 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +T9N C12 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,1|H<1>,1|O<2>} +T9N C13 C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +T9N C14 C[6a](C[6a]C[6a]H)2(OH){1|C<3>,1|H<1>,1|N<3>} +T9N O15 O(C[6a]C[6a]2)(H) +T9N C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +T9N C17 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|N<3>,1|O<2>} +T9N C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +T9N N19 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){1|C<2>,1|C<3>} +T9N C20 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,1|N<2>,1|N<3>} +T9N C21 C[6a](C[6a]C[5a]N[6a])(C[6a]N[6a]H)(CN){1|S<2>,2|C<3>} +T9N C22 C(C[6a]C[6a]2)(N) +T9N N23 N(CC[6a]) +T9N S24 S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N){1|C<3>,1|C<4>,1|N<2>} +T9N H011 H(CHHN) +T9N H012 H(CHHN) +T9N H013 H(CHHN) +T9N H02 H(NC[5a]C) +T9N H061 H(CC[5a]HH) +T9N H062 H(CC[5a]HH) +T9N H063 H(CC[5a]HH) +T9N H11 H(NC[6a]2) +T9N H13 H(C[6a]C[6a]2) +T9N H15 H(OC[6a]) +T9N H16 H(C[6a]C[6a]2) +T9N H17 H(C[6a]C[6a]2) +T9N H18 H(C[6a]C[6a]2) +T9N H20 H(C[6a]C[6a]N[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -T9N C01 N02 SINGLE n 1.450 0.0100 1.450 0.0100 -T9N N02 C03 SINGLE n 1.402 0.0200 1.402 0.0200 -T9N C03 N04 DOUBLE y 1.335 0.0145 1.335 0.0145 -T9N C03 S24 SINGLE y 1.695 0.0200 1.695 0.0200 -T9N N04 C05 SINGLE y 1.339 0.0200 1.339 0.0200 -T9N C05 C06 SINGLE n 1.491 0.0100 1.491 0.0100 -T9N C05 C07 DOUBLE y 1.358 0.0182 1.358 0.0182 -T9N C07 C08 SINGLE n 1.467 0.0108 1.467 0.0108 -T9N C07 S24 SINGLE y 1.695 0.0200 1.695 0.0200 -T9N C08 N09 DOUBLE y 1.344 0.0127 1.344 0.0127 -T9N C08 C21 SINGLE y 1.402 0.0100 1.402 0.0100 -T9N N09 C10 SINGLE y 1.342 0.0113 1.342 0.0113 -T9N C10 N11 SINGLE n 1.368 0.0100 1.368 0.0100 -T9N C10 N19 DOUBLE y 1.348 0.0100 1.348 0.0100 -T9N N11 C12 SINGLE n 1.413 0.0102 1.413 0.0102 -T9N C12 C13 DOUBLE y 1.390 0.0100 1.390 0.0100 -T9N C12 C18 SINGLE y 1.389 0.0100 1.389 0.0100 -T9N C13 C14 SINGLE y 1.384 0.0100 1.384 0.0100 -T9N C14 O15 SINGLE n 1.374 0.0155 1.374 0.0155 -T9N C14 C16 DOUBLE y 1.384 0.0100 1.384 0.0100 -T9N C16 C17 SINGLE y 1.380 0.0102 1.380 0.0102 -T9N C17 C18 DOUBLE y 1.384 0.0100 1.384 0.0100 -T9N N19 C20 SINGLE y 1.333 0.0100 1.333 0.0100 -T9N C20 C21 DOUBLE y 1.393 0.0131 1.393 0.0131 -T9N C21 C22 SINGLE n 1.436 0.0100 1.436 0.0100 -T9N C22 N23 TRIPLE n 1.149 0.0200 1.149 0.0200 -T9N C01 H011 SINGLE n 1.089 0.0100 0.968 0.0200 -T9N C01 H012 SINGLE n 1.089 0.0100 0.968 0.0200 -T9N C01 H013 SINGLE n 1.089 0.0100 0.968 0.0200 -T9N N02 H02 SINGLE n 1.016 0.0100 0.875 0.0106 -T9N C06 H061 SINGLE n 1.089 0.0100 0.970 0.0153 -T9N C06 H062 SINGLE n 1.089 0.0100 0.970 0.0153 -T9N C06 H063 SINGLE n 1.089 0.0100 0.970 0.0153 -T9N N11 H11 SINGLE n 1.016 0.0100 0.874 0.0200 -T9N C13 H13 SINGLE n 1.082 0.0130 0.942 0.0154 -T9N O15 H15 SINGLE n 0.966 0.0059 0.861 0.0200 -T9N C16 H16 SINGLE n 1.082 0.0130 0.942 0.0163 -T9N C17 H17 SINGLE n 1.082 0.0130 0.942 0.0141 -T9N C18 H18 SINGLE n 1.082 0.0130 0.943 0.0178 -T9N C20 H20 SINGLE n 1.082 0.0130 0.943 0.0188 +T9N C01 N02 SINGLE n 1.445 0.0100 1.445 0.0100 +T9N N02 C03 SINGLE n 1.346 0.0140 1.346 0.0140 +T9N C03 N04 DOUBLE y 1.316 0.0200 1.316 0.0200 +T9N C03 S24 SINGLE y 1.736 0.0173 1.736 0.0173 +T9N N04 C05 SINGLE y 1.377 0.0107 1.377 0.0107 +T9N C05 C06 SINGLE n 1.500 0.0100 1.500 0.0100 +T9N C05 C07 DOUBLE y 1.375 0.0100 1.375 0.0100 +T9N C07 C08 SINGLE n 1.451 0.0100 1.451 0.0100 +T9N C07 S24 SINGLE y 1.745 0.0100 1.745 0.0100 +T9N C08 N09 DOUBLE y 1.348 0.0100 1.348 0.0100 +T9N C08 C21 SINGLE y 1.402 0.0109 1.402 0.0109 +T9N N09 C10 SINGLE y 1.335 0.0100 1.335 0.0100 +T9N C10 N11 SINGLE n 1.369 0.0100 1.369 0.0100 +T9N C10 N19 DOUBLE y 1.347 0.0100 1.347 0.0100 +T9N N11 C12 SINGLE n 1.403 0.0100 1.403 0.0100 +T9N C12 C13 DOUBLE y 1.389 0.0100 1.389 0.0100 +T9N C12 C18 SINGLE y 1.390 0.0108 1.390 0.0108 +T9N C13 C14 SINGLE y 1.382 0.0112 1.382 0.0112 +T9N C14 O15 SINGLE n 1.366 0.0100 1.366 0.0100 +T9N C14 C16 DOUBLE y 1.388 0.0100 1.388 0.0100 +T9N C16 C17 SINGLE y 1.379 0.0110 1.379 0.0110 +T9N C17 C18 DOUBLE y 1.384 0.0100 1.384 0.0100 +T9N N19 C20 SINGLE y 1.322 0.0100 1.322 0.0100 +T9N C20 C21 DOUBLE y 1.393 0.0149 1.393 0.0149 +T9N C21 C22 SINGLE n 1.436 0.0100 1.436 0.0100 +T9N C22 N23 TRIPLE n 1.143 0.0104 1.143 0.0104 +T9N C01 H011 SINGLE n 1.092 0.0100 0.968 0.0191 +T9N C01 H012 SINGLE n 1.092 0.0100 0.968 0.0191 +T9N C01 H013 SINGLE n 1.092 0.0100 0.968 0.0191 +T9N N02 H02 SINGLE n 1.013 0.0120 0.855 0.0124 +T9N C06 H061 SINGLE n 1.092 0.0100 0.969 0.0140 +T9N C06 H062 SINGLE n 1.092 0.0100 0.969 0.0140 +T9N C06 H063 SINGLE n 1.092 0.0100 0.969 0.0140 +T9N N11 H11 SINGLE n 1.013 0.0120 0.876 0.0200 +T9N C13 H13 SINGLE n 1.085 0.0150 0.941 0.0160 +T9N O15 H15 SINGLE n 0.966 0.0059 0.858 0.0200 +T9N C16 H16 SINGLE n 1.085 0.0150 0.945 0.0200 +T9N C17 H17 SINGLE n 1.085 0.0150 0.941 0.0137 +T9N C18 H18 SINGLE n 1.085 0.0150 0.942 0.0189 +T9N C20 H20 SINGLE n 1.085 0.0150 0.943 0.0180 loop_ _chem_comp_angle.comp_id @@ -116,69 +160,69 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -T9N N02 C01 H011 110.837 2.49 -T9N N02 C01 H012 110.837 2.49 -T9N N02 C01 H013 110.837 2.49 -T9N H011 C01 H012 108.825 2.09 -T9N H011 C01 H013 108.825 2.09 -T9N H012 C01 H013 108.825 2.09 -T9N C01 N02 C03 120.999 2.32 -T9N C01 N02 H02 119.546 2.16 -T9N C03 N02 H02 119.455 2.44 -T9N N02 C03 N04 127.163 2.98 -T9N N02 C03 S24 124.915 3.00 -T9N N04 C03 S24 107.922 3.00 -T9N C03 N04 C05 107.030 1.65 -T9N N04 C05 C06 120.704 1.50 -T9N N04 C05 C07 109.203 1.50 -T9N C06 C05 C07 130.093 2.84 -T9N C05 C06 H061 109.591 1.50 -T9N C05 C06 H062 109.591 1.50 -T9N C05 C06 H063 109.591 1.50 -T9N H061 C06 H062 109.354 1.50 -T9N H061 C06 H063 109.354 1.50 -T9N H062 C06 H063 109.354 1.50 -T9N C05 C07 C08 130.995 3.00 -T9N C05 C07 S24 107.922 3.00 -T9N C08 C07 S24 121.083 3.00 -T9N C07 C08 N09 118.183 1.60 -T9N C07 C08 C21 122.095 1.64 -T9N N09 C08 C21 119.722 1.50 -T9N C08 N09 C10 117.863 1.50 -T9N N09 C10 N11 118.558 2.95 -T9N N09 C10 N19 123.823 1.50 -T9N N11 C10 N19 117.619 2.94 -T9N C10 N11 C12 129.384 1.99 -T9N C10 N11 H11 114.882 1.54 -T9N C12 N11 H11 115.734 1.50 -T9N N11 C12 C13 120.709 2.70 -T9N N11 C12 C18 119.915 3.00 -T9N C13 C12 C18 119.376 1.50 -T9N C12 C13 C14 119.728 1.50 -T9N C12 C13 H13 120.116 1.50 -T9N C14 C13 H13 120.156 1.50 -T9N C13 C14 O15 119.923 3.00 -T9N C13 C14 C16 120.153 1.50 -T9N O15 C14 C16 119.923 3.00 -T9N C14 O15 H15 120.000 3.00 -T9N C14 C16 C17 119.507 1.50 -T9N C14 C16 H16 120.149 1.50 -T9N C17 C16 H16 120.344 1.50 -T9N C16 C17 C18 121.253 1.50 -T9N C16 C17 H17 119.330 1.50 -T9N C18 C17 H17 119.417 1.50 -T9N C12 C18 C17 119.983 1.50 -T9N C12 C18 H18 119.883 1.50 -T9N C17 C18 H18 120.133 1.50 -T9N C10 N19 C20 116.322 1.50 -T9N N19 C20 C21 122.711 1.50 -T9N N19 C20 H20 118.710 1.50 -T9N C21 C20 H20 118.579 1.50 -T9N C08 C21 C20 119.560 1.50 -T9N C08 C21 C22 122.582 1.50 -T9N C20 C21 C22 117.859 3.00 -T9N C21 C22 N23 177.968 1.50 -T9N C03 S24 C07 107.922 3.00 +T9N N02 C01 H011 109.471 1.50 +T9N N02 C01 H012 109.471 1.50 +T9N N02 C01 H013 109.471 1.50 +T9N H011 C01 H012 108.992 3.00 +T9N H011 C01 H013 108.992 3.00 +T9N H012 C01 H013 108.992 3.00 +T9N C01 N02 C03 121.495 2.42 +T9N C01 N02 H02 119.544 2.13 +T9N C03 N02 H02 118.960 1.50 +T9N N02 C03 N04 124.657 1.50 +T9N N02 C03 S24 122.407 2.17 +T9N N04 C03 S24 112.937 1.50 +T9N C03 N04 C05 109.721 1.50 +T9N N04 C05 C06 116.873 1.50 +T9N N04 C05 C07 115.229 1.50 +T9N C06 C05 C07 127.898 1.50 +T9N C05 C06 H061 109.455 1.50 +T9N C05 C06 H062 109.455 1.50 +T9N C05 C06 H063 109.455 1.50 +T9N H061 C06 H062 109.316 1.72 +T9N H061 C06 H063 109.316 1.72 +T9N H062 C06 H063 109.316 1.72 +T9N C05 C07 C08 132.369 1.50 +T9N C05 C07 S24 109.164 1.50 +T9N C08 C07 S24 118.467 2.77 +T9N C07 C08 N09 115.790 2.41 +T9N C07 C08 C21 124.582 1.92 +T9N N09 C08 C21 119.628 1.50 +T9N C08 N09 C10 116.766 1.50 +T9N N09 C10 N11 118.775 1.50 +T9N N09 C10 N19 125.875 1.50 +T9N N11 C10 N19 115.350 3.00 +T9N C10 N11 C12 129.169 3.00 +T9N C10 N11 H11 114.799 3.00 +T9N C12 N11 H11 116.032 3.00 +T9N N11 C12 C13 122.192 1.50 +T9N N11 C12 C18 118.421 3.00 +T9N C13 C12 C18 119.386 1.50 +T9N C12 C13 C14 119.787 1.50 +T9N C12 C13 H13 120.049 1.50 +T9N C14 C13 H13 120.164 1.50 +T9N C13 C14 O15 119.240 3.00 +T9N C13 C14 C16 120.298 1.50 +T9N O15 C14 C16 120.461 3.00 +T9N C14 O15 H15 109.970 3.00 +T9N C14 C16 C17 119.430 1.50 +T9N C14 C16 H16 120.175 1.50 +T9N C17 C16 H16 120.395 1.50 +T9N C16 C17 C18 121.193 1.50 +T9N C16 C17 H17 119.360 1.50 +T9N C18 C17 H17 119.447 1.50 +T9N C12 C18 C17 119.905 1.50 +T9N C12 C18 H18 119.925 1.50 +T9N C17 C18 H18 120.170 1.50 +T9N C10 N19 C20 116.043 1.50 +T9N N19 C20 C21 122.162 1.50 +T9N N19 C20 H20 118.755 1.50 +T9N C21 C20 H20 119.083 1.50 +T9N C08 C21 C20 119.526 3.00 +T9N C08 C21 C22 121.020 1.50 +T9N C20 C21 C22 119.454 1.50 +T9N C21 C22 N23 180.000 3.00 +T9N C03 S24 C07 92.949 1.50 loop_ _chem_comp_tor.comp_id @@ -190,31 +234,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -T9N sp2_sp3_1 C03 N02 C01 H011 0.000 10.0 6 -T9N sp2_sp2_13 C13 C12 N11 C10 180.000 5.0 2 -T9N const_25 N11 C12 C13 C14 180.000 10.0 2 -T9N const_51 N11 C12 C18 C17 180.000 10.0 2 -T9N const_28 C12 C13 C14 O15 180.000 10.0 2 -T9N sp2_sp2_17 C13 C14 O15 H15 180.000 5.0 2 -T9N const_33 O15 C14 C16 C17 180.000 10.0 2 -T9N const_35 C14 C16 C17 C18 0.000 10.0 2 -T9N const_39 C16 C17 C18 C12 0.000 10.0 2 -T9N const_17 C21 C20 N19 C10 0.000 10.0 2 -T9N const_20 N19 C20 C21 C22 180.000 10.0 2 -T9N sp2_sp2_1 N04 C03 N02 C01 180.000 5.0 2 -T9N other_tor_1 N23 C22 C21 C08 90.000 10.0 1 -T9N const_44 N02 C03 S24 C07 180.000 10.0 2 -T9N const_sp2_sp2_2 N02 C03 N04 C05 180.000 5.0 2 -T9N const_sp2_sp2_4 C06 C05 N04 C03 180.000 5.0 2 -T9N sp2_sp3_7 N04 C05 C06 H061 150.000 10.0 6 -T9N const_sp2_sp2_8 C06 C05 C07 C08 0.000 5.0 2 -T9N const_sp2_sp2_9 C05 C07 S24 C03 0.000 5.0 2 -T9N sp2_sp2_6 C05 C07 C08 N09 0.000 5.0 2 -T9N const_48 C07 C08 C21 C22 0.000 10.0 2 -T9N const_12 C07 C08 N09 C10 180.000 10.0 2 -T9N const_14 N11 C10 N09 C08 180.000 10.0 2 -T9N sp2_sp2_9 N09 C10 N11 C12 180.000 5.0 2 -T9N const_16 N11 C10 N19 C20 180.000 10.0 2 +T9N sp2_sp3_1 C03 N02 C01 H011 0.000 20.0 6 +T9N sp2_sp2_1 C13 C12 N11 C10 180.000 5.0 2 +T9N const_0 N11 C12 C13 C14 180.000 0.0 1 +T9N const_1 N11 C12 C18 C17 180.000 0.0 1 +T9N const_2 C12 C13 C14 O15 180.000 0.0 1 +T9N sp2_sp2_2 C13 C14 O15 H15 180.000 5.0 2 +T9N const_3 O15 C14 C16 C17 180.000 0.0 1 +T9N const_4 C14 C16 C17 C18 0.000 0.0 1 +T9N const_5 C16 C17 C18 C12 0.000 0.0 1 +T9N const_6 C21 C20 N19 C10 0.000 0.0 1 +T9N const_7 N19 C20 C21 C22 180.000 0.0 1 +T9N sp2_sp2_3 N04 C03 N02 C01 180.000 5.0 2 +T9N const_8 N02 C03 S24 C07 180.000 0.0 1 +T9N const_9 N02 C03 N04 C05 180.000 0.0 1 +T9N const_10 C06 C05 N04 C03 180.000 0.0 1 +T9N sp2_sp3_2 N04 C05 C06 H061 150.000 20.0 6 +T9N const_11 C06 C05 C07 C08 0.000 0.0 1 +T9N const_12 C05 C07 S24 C03 0.000 0.0 1 +T9N sp2_sp2_4 C05 C07 C08 N09 0.000 5.0 2 +T9N const_13 C07 C08 C21 C22 0.000 0.0 1 +T9N const_14 C07 C08 N09 C10 180.000 0.0 1 +T9N const_15 N11 C10 N09 C08 180.000 0.0 1 +T9N sp2_sp2_5 N09 C10 N11 C12 180.000 5.0 2 +T9N const_16 N11 C10 N19 C20 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -260,26 +303,49 @@ T9N plan-5 C12 0.020 T9N plan-5 H11 0.020 T9N plan-5 N11 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +T9N ring-1 C12 YES +T9N ring-1 C13 YES +T9N ring-1 C14 YES +T9N ring-1 C16 YES +T9N ring-1 C17 YES +T9N ring-1 C18 YES +T9N ring-2 C08 YES +T9N ring-2 N09 YES +T9N ring-2 C10 YES +T9N ring-2 N19 YES +T9N ring-2 C20 YES +T9N ring-2 C21 YES +T9N ring-3 C03 YES +T9N ring-3 N04 YES +T9N ring-3 C05 YES +T9N ring-3 C07 YES +T9N ring-3 S24 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -T9N SMILES ACDLabs 12.01 N#Cc1c(nc(nc1)Nc2cccc(O)c2)c3sc(nc3C)NC -T9N InChI InChI 1.03 InChI=1S/C16H14N6OS/c1-9-14(24-16(18-2)20-9)13-10(7-17)8-19-15(22-13)21-11-4-3-5-12(23)6-11/h3-6,8,23H,1-2H3,(H,18,20)(H,19,21,22) -T9N InChIKey InChI 1.03 NYRVLHGVDPPWJS-UHFFFAOYSA-N -T9N SMILES_CANONICAL CACTVS 3.385 CNc1sc(c(C)n1)c2nc(Nc3cccc(O)c3)ncc2C#N -T9N SMILES CACTVS 3.385 CNc1sc(c(C)n1)c2nc(Nc3cccc(O)c3)ncc2C#N -T9N SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)O)C#N -T9N SMILES "OpenEye OEToolkits" 1.9.2 Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)O)C#N +T9N SMILES ACDLabs 12.01 "N#Cc1c(nc(nc1)Nc2cccc(O)c2)c3sc(nc3C)NC" +T9N InChI InChI 1.03 "InChI=1S/C16H14N6OS/c1-9-14(24-16(18-2)20-9)13-10(7-17)8-19-15(22-13)21-11-4-3-5-12(23)6-11/h3-6,8,23H,1-2H3,(H,18,20)(H,19,21,22)" +T9N InChIKey InChI 1.03 NYRVLHGVDPPWJS-UHFFFAOYSA-N +T9N SMILES_CANONICAL CACTVS 3.385 "CNc1sc(c(C)n1)c2nc(Nc3cccc(O)c3)ncc2C#N" +T9N SMILES CACTVS 3.385 "CNc1sc(c(C)n1)c2nc(Nc3cccc(O)c3)ncc2C#N" +T9N SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)O)C#N" +T9N SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)O)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -T9N acedrg 243 "dictionary generator" -T9N acedrg_database 11 "data source" -T9N rdkit 2017.03.2 "Chemoinformatics tool" -T9N refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +T9N acedrg 326 "dictionary generator" +T9N acedrg_database 12 "data source" +T9N rdkit 2023.03.3 "Chemoinformatics tool" +T9N servalcat 0.4.120 'optimization tool' diff --git a/t/TEI.cif b/t/TEI.cif index 4a5c004cf..74c7921f9 100644 --- a/t/TEI.cif +++ b/t/TEI.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,104 +7,148 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -TEI TEI "2-(3-CYANO-4-ISOBUTOXY-PHENYL)-4-METHYL-5-THIAZOLE-CARBOXYLIC ACID" NON-POLYMER 37 22 . -# +TEI TEI "2-(3-CYANO-4-ISOBUTOXY-PHENYL)-4-METHYL-5-THIAZOLE-CARBOXYLIC ACID" NON-POLYMER 37 22 . + data_comp_TEI -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -TEI S1 S S2 0 94.986 53.650 37.198 -TEI C2 C CR5 0 96.450 54.260 37.721 -TEI N3 N NRD5 0 97.316 54.344 36.717 -TEI C4 C CR5 0 96.777 53.892 35.495 -TEI C5 C CR5 0 95.455 53.463 35.607 -TEI C6 C CR6 0 96.710 54.656 39.101 -TEI C7 C CR16 0 97.410 55.834 39.368 -TEI C8 C CR6 0 97.669 56.226 40.684 -TEI C9 C CR6 0 97.217 55.422 41.751 -TEI C10 C CR16 0 96.524 54.247 41.478 -TEI C11 C CR16 0 96.273 53.870 40.169 -TEI C12 C CSP 0 98.391 57.444 40.944 -TEI N13 N NSP 0 99.023 58.398 41.089 -TEI O14 O O2 0 97.505 55.860 43.018 -TEI C15 C CH2 0 96.458 55.942 43.996 -TEI C16 C CH1 0 96.975 56.716 45.190 -TEI C17 C CH3 0 96.883 58.209 44.935 -TEI C18 C CH3 0 96.222 56.320 46.448 -TEI C19 C CH3 0 97.643 53.927 34.281 -TEI C20 C C 0 94.527 52.923 34.594 -TEI O21 O OC -1 94.918 52.808 33.447 -TEI O22 O O 0 93.398 52.608 34.933 -TEI H7 H H 0 97.706 56.364 38.661 -TEI H10 H H 0 96.221 53.706 42.188 -TEI H11 H H 0 95.802 53.072 40.003 -TEI H151 H H 0 96.188 55.040 44.271 -TEI H152 H H 0 95.676 56.396 43.615 -TEI H16 H H 0 97.931 56.484 45.320 -TEI H171 H H 0 97.266 58.691 45.688 -TEI H172 H H 0 95.949 58.463 44.829 -TEI H173 H H 0 97.373 58.431 44.125 -TEI H181 H H 0 96.387 55.382 46.643 -TEI H182 H H 0 95.269 56.460 46.313 -TEI H183 H H 0 96.527 56.865 47.194 -TEI H191 H H 0 97.673 53.045 33.878 -TEI H192 H H 0 98.541 54.199 34.527 -TEI H193 H H 0 97.280 54.560 33.642 +TEI S1 S1 S S2 0 95.323 52.895 37.250 +TEI C2 C2 C CR5 0 96.479 54.104 37.662 +TEI N3 N3 N N20 0 97.202 54.503 36.639 +TEI C4 C4 C CR5 0 96.861 53.850 35.478 +TEI C5 C5 C CR5 0 95.850 52.934 35.613 +TEI C6 C6 C CR6 0 96.633 54.636 39.032 +TEI C7 C7 C CR16 0 97.584 55.608 39.320 +TEI C8 C8 C CR6 0 97.729 56.112 40.606 +TEI C9 C9 C CR6 0 96.928 55.654 41.660 +TEI C10 C10 C CR16 0 95.972 54.683 41.371 +TEI C11 C11 C CR16 0 95.835 54.191 40.089 +TEI C12 C12 C CSP 0 98.725 57.113 40.867 +TEI N13 N13 N NSP 0 99.519 57.909 41.075 +TEI O14 O14 O O 0 97.185 56.245 42.877 +TEI C15 C15 C CH2 0 96.554 55.900 44.128 +TEI C16 C16 C CH1 0 97.116 56.784 45.255 +TEI C17 C17 C CH3 0 96.503 58.191 45.253 +TEI C18 C18 C CH3 0 97.011 56.102 46.626 +TEI C19 C19 C CH3 0 97.614 54.216 34.238 +TEI C20 C20 C C 0 95.201 52.035 34.601 +TEI O21 O21 O OC -1 95.564 52.069 33.401 +TEI O22 O22 O O 0 94.301 51.274 35.035 +TEI H7 H7 H H 0 98.136 55.930 38.639 +TEI H10 H10 H H 0 95.412 54.353 42.051 +TEI H11 H11 H H 0 95.184 53.538 39.934 +TEI H151 H151 H H 0 96.726 54.953 44.323 +TEI H152 H152 H H 0 95.583 56.021 44.053 +TEI H16 H16 H H 0 98.085 56.904 45.079 +TEI H171 H171 H H 0 96.908 58.727 45.957 +TEI H172 H172 H H 0 95.543 58.131 45.407 +TEI H173 H173 H H 0 96.665 58.617 44.394 +TEI H181 H181 H H 0 97.485 55.252 46.605 +TEI H182 H182 H H 0 96.076 55.944 46.845 +TEI H183 H183 H H 0 97.410 56.671 47.307 +TEI H191 H191 H H 0 97.845 53.412 33.748 +TEI H192 H192 H H 0 98.425 54.690 34.474 +TEI H193 H193 H H 0 97.063 54.784 33.679 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +TEI S1 S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|C<4>,2|C<3>} +TEI C2 C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>} +TEI N3 N[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C){3|C<3>} +TEI C4 C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3){1|C<3>} +TEI C5 C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|C<3>} +TEI C6 C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]H)2{1|C<2>,1|H<1>,3|C<3>} +TEI C7 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>,1|O<2>,1|S<2>} +TEI C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN){1|H<1>,2|C<3>} +TEI C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +TEI C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,2|C<3>} +TEI C11 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|O<2>,1|S<2>} +TEI C12 C(C[6a]C[6a]2)(N) +TEI N13 N(CC[6a]) +TEI O14 O(C[6a]C[6a]2)(CCHH) +TEI C15 C(OC[6a])(CCCH)(H)2 +TEI C16 C(CHHO)(CH3)2(H) +TEI C17 C(CCCH)(H)3 +TEI C18 C(CCCH)(H)3 +TEI C19 C(C[5a]C[5a]N[5a])(H)3 +TEI C20 C(C[5a]C[5a]S[5a])(O)2 +TEI O21 O(CC[5a]O) +TEI O22 O(CC[5a]O) +TEI H7 H(C[6a]C[6a]2) +TEI H10 H(C[6a]C[6a]2) +TEI H11 H(C[6a]C[6a]2) +TEI H151 H(CCHO) +TEI H152 H(CCHO) +TEI H16 H(CC3) +TEI H171 H(CCHH) +TEI H172 H(CCHH) +TEI H173 H(CCHH) +TEI H181 H(CCHH) +TEI H182 H(CCHH) +TEI H183 H(CCHH) +TEI H191 H(CC[5a]HH) +TEI H192 H(CC[5a]HH) +TEI H193 H(CC[5a]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -TEI S1 C2 SINGLE y 1.695 0.0200 1.695 0.0200 -TEI S1 C5 SINGLE y 1.695 0.0200 1.695 0.0200 -TEI C2 N3 DOUBLE y 1.312 0.0200 1.312 0.0200 -TEI C2 C6 SINGLE n 1.458 0.0100 1.458 0.0100 -TEI N3 C4 SINGLE y 1.369 0.0200 1.369 0.0200 -TEI C4 C5 DOUBLE y 1.373 0.0200 1.373 0.0200 -TEI C4 C19 SINGLE n 1.491 0.0100 1.491 0.0100 -TEI C5 C20 SINGLE n 1.463 0.0200 1.463 0.0200 -TEI C6 C7 DOUBLE y 1.392 0.0100 1.392 0.0100 -TEI C6 C11 SINGLE y 1.392 0.0100 1.392 0.0100 -TEI C7 C8 SINGLE y 1.394 0.0100 1.394 0.0100 -TEI C8 C9 DOUBLE y 1.405 0.0100 1.405 0.0100 -TEI C8 C12 SINGLE n 1.438 0.0100 1.438 0.0100 -TEI C9 C10 SINGLE y 1.387 0.0100 1.387 0.0100 -TEI C9 O14 SINGLE n 1.369 0.0100 1.369 0.0100 -TEI C10 C11 DOUBLE y 1.382 0.0100 1.382 0.0100 -TEI C12 N13 TRIPLE n 1.149 0.0200 1.149 0.0200 -TEI O14 C15 SINGLE n 1.434 0.0100 1.434 0.0100 -TEI C15 C16 SINGLE n 1.512 0.0100 1.512 0.0100 -TEI C16 C17 SINGLE n 1.517 0.0156 1.517 0.0156 -TEI C16 C18 SINGLE n 1.517 0.0156 1.517 0.0156 -TEI C20 O21 SINGLE n 1.217 0.0200 1.217 0.0200 -TEI C20 O22 DOUBLE n 1.217 0.0200 1.217 0.0200 -TEI C7 H7 SINGLE n 1.082 0.0130 0.932 0.0100 -TEI C10 H10 SINGLE n 1.082 0.0130 0.942 0.0170 -TEI C11 H11 SINGLE n 1.082 0.0130 0.941 0.0147 -TEI C15 H151 SINGLE n 1.089 0.0100 0.981 0.0108 -TEI C15 H152 SINGLE n 1.089 0.0100 0.981 0.0108 -TEI C16 H16 SINGLE n 1.089 0.0100 0.992 0.0191 -TEI C17 H171 SINGLE n 1.089 0.0100 0.973 0.0146 -TEI C17 H172 SINGLE n 1.089 0.0100 0.973 0.0146 -TEI C17 H173 SINGLE n 1.089 0.0100 0.973 0.0146 -TEI C18 H181 SINGLE n 1.089 0.0100 0.973 0.0146 -TEI C18 H182 SINGLE n 1.089 0.0100 0.973 0.0146 -TEI C18 H183 SINGLE n 1.089 0.0100 0.973 0.0146 -TEI C19 H191 SINGLE n 1.089 0.0100 0.970 0.0153 -TEI C19 H192 SINGLE n 1.089 0.0100 0.970 0.0153 -TEI C19 H193 SINGLE n 1.089 0.0100 0.970 0.0153 +TEI S1 C2 SINGLE y 1.720 0.0100 1.720 0.0100 +TEI S1 C5 SINGLE y 1.719 0.0100 1.719 0.0100 +TEI C2 N3 DOUBLE y 1.313 0.0127 1.313 0.0127 +TEI C2 C6 SINGLE n 1.468 0.0100 1.468 0.0100 +TEI N3 C4 SINGLE y 1.374 0.0100 1.374 0.0100 +TEI C4 C5 DOUBLE y 1.367 0.0100 1.367 0.0100 +TEI C4 C19 SINGLE n 1.494 0.0100 1.494 0.0100 +TEI C5 C20 SINGLE n 1.487 0.0156 1.487 0.0156 +TEI C6 C7 DOUBLE y 1.388 0.0100 1.388 0.0100 +TEI C6 C11 SINGLE y 1.394 0.0100 1.394 0.0100 +TEI C7 C8 SINGLE y 1.388 0.0100 1.388 0.0100 +TEI C8 C9 DOUBLE y 1.401 0.0100 1.401 0.0100 +TEI C8 C12 SINGLE n 1.436 0.0100 1.436 0.0100 +TEI C9 C10 SINGLE y 1.389 0.0100 1.389 0.0100 +TEI C9 O14 SINGLE n 1.368 0.0123 1.368 0.0123 +TEI C10 C11 DOUBLE y 1.380 0.0100 1.380 0.0100 +TEI C12 N13 TRIPLE n 1.143 0.0104 1.143 0.0104 +TEI O14 C15 SINGLE n 1.438 0.0112 1.438 0.0112 +TEI C15 C16 SINGLE n 1.511 0.0200 1.511 0.0200 +TEI C16 C17 SINGLE n 1.511 0.0200 1.511 0.0200 +TEI C16 C18 SINGLE n 1.511 0.0200 1.511 0.0200 +TEI C20 O21 SINGLE n 1.253 0.0200 1.253 0.0200 +TEI C20 O22 DOUBLE n 1.253 0.0200 1.253 0.0200 +TEI C7 H7 SINGLE n 1.085 0.0150 0.934 0.0100 +TEI C10 H10 SINGLE n 1.085 0.0150 0.942 0.0176 +TEI C11 H11 SINGLE n 1.085 0.0150 0.936 0.0124 +TEI C15 H151 SINGLE n 1.092 0.0100 0.981 0.0100 +TEI C15 H152 SINGLE n 1.092 0.0100 0.981 0.0100 +TEI C16 H16 SINGLE n 1.092 0.0100 0.992 0.0149 +TEI C17 H171 SINGLE n 1.092 0.0100 0.972 0.0156 +TEI C17 H172 SINGLE n 1.092 0.0100 0.972 0.0156 +TEI C17 H173 SINGLE n 1.092 0.0100 0.972 0.0156 +TEI C18 H181 SINGLE n 1.092 0.0100 0.972 0.0156 +TEI C18 H182 SINGLE n 1.092 0.0100 0.972 0.0156 +TEI C18 H183 SINGLE n 1.092 0.0100 0.972 0.0156 +TEI C19 H191 SINGLE n 1.092 0.0100 0.969 0.0140 +TEI C19 H192 SINGLE n 1.092 0.0100 0.969 0.0140 +TEI C19 H193 SINGLE n 1.092 0.0100 0.969 0.0140 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -113,70 +156,71 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -TEI C2 S1 C5 108.294 3.00 -TEI S1 C2 N3 108.294 3.00 -TEI S1 C2 C6 123.289 3.00 -TEI N3 C2 C6 128.418 3.00 -TEI C2 N3 C4 106.423 1.50 -TEI N3 C4 C5 108.696 1.50 -TEI N3 C4 C19 119.918 1.50 -TEI C5 C4 C19 131.385 2.88 -TEI S1 C5 C4 108.294 3.00 -TEI S1 C5 C20 121.418 3.00 -TEI C4 C5 C20 130.288 3.00 -TEI C2 C6 C7 120.439 1.50 -TEI C2 C6 C11 120.439 1.50 -TEI C7 C6 C11 119.121 1.50 -TEI C6 C7 C8 120.363 1.50 -TEI C6 C7 H7 119.735 1.50 -TEI C8 C7 H7 119.902 1.50 -TEI C7 C8 C9 119.667 1.50 -TEI C7 C8 C12 120.490 1.50 -TEI C9 C8 C12 119.843 1.50 -TEI C8 C9 C10 119.904 1.50 -TEI C8 C9 O14 116.201 1.50 -TEI C10 C9 O14 123.895 1.50 -TEI C9 C10 C11 120.169 1.50 -TEI C9 C10 H10 119.933 1.50 -TEI C11 C10 H10 119.898 1.50 -TEI C6 C11 C10 120.776 1.50 -TEI C6 C11 H11 119.780 1.50 -TEI C10 C11 H11 119.444 1.50 -TEI C8 C12 N13 177.968 1.50 -TEI C9 O14 C15 119.148 1.50 -TEI O14 C15 C16 108.442 1.52 -TEI O14 C15 H151 110.025 1.50 -TEI O14 C15 H152 110.025 1.50 -TEI C16 C15 H151 109.971 1.50 -TEI C16 C15 H152 109.971 1.50 -TEI H151 C15 H152 108.397 1.50 -TEI C15 C16 C17 110.253 1.67 -TEI C15 C16 C18 110.253 1.67 -TEI C15 C16 H16 108.204 1.50 -TEI C17 C16 C18 111.532 1.50 -TEI C17 C16 H16 108.179 1.50 -TEI C18 C16 H16 108.179 1.50 -TEI C16 C17 H171 109.473 1.50 -TEI C16 C17 H172 109.473 1.50 -TEI C16 C17 H173 109.473 1.50 -TEI H171 C17 H172 109.411 1.50 -TEI H171 C17 H173 109.411 1.50 -TEI H172 C17 H173 109.411 1.50 -TEI C16 C18 H181 109.473 1.50 -TEI C16 C18 H182 109.473 1.50 -TEI C16 C18 H183 109.473 1.50 -TEI H181 C18 H182 109.411 1.50 -TEI H181 C18 H183 109.411 1.50 -TEI H182 C18 H183 109.411 1.50 -TEI C4 C19 H191 109.591 1.50 -TEI C4 C19 H192 109.591 1.50 -TEI C4 C19 H193 109.591 1.50 -TEI H191 C19 H192 109.354 1.50 -TEI H191 C19 H193 109.354 1.50 -TEI H192 C19 H193 109.354 1.50 -TEI C5 C20 O21 118.485 3.00 -TEI C5 C20 O22 118.485 3.00 -TEI O21 C20 O22 123.030 1.50 +TEI C2 S1 C5 89.392 1.50 +TEI S1 C2 N3 114.569 1.50 +TEI S1 C2 C6 121.966 1.50 +TEI N3 C2 C6 123.464 1.69 +TEI C2 N3 C4 111.226 1.50 +TEI N3 C4 C5 114.737 1.50 +TEI N3 C4 C19 118.353 1.50 +TEI C5 C4 C19 126.910 1.50 +TEI S1 C5 C4 110.076 1.50 +TEI S1 C5 C20 120.794 2.08 +TEI C4 C5 C20 129.130 1.50 +TEI C2 C6 C7 120.914 1.50 +TEI C2 C6 C11 120.779 1.89 +TEI C7 C6 C11 118.306 1.50 +TEI C6 C7 C8 120.753 1.50 +TEI C6 C7 H7 119.501 1.50 +TEI C8 C7 H7 119.746 1.50 +TEI C7 C8 C9 120.692 1.50 +TEI C7 C8 C12 119.878 1.50 +TEI C9 C8 C12 119.429 1.50 +TEI C8 C9 C10 118.836 1.50 +TEI C8 C9 O14 116.535 1.50 +TEI C10 C9 O14 124.629 2.58 +TEI C9 C10 C11 119.979 1.50 +TEI C9 C10 H10 120.011 1.50 +TEI C11 C10 H10 120.011 1.50 +TEI C6 C11 C10 121.434 1.50 +TEI C6 C11 H11 119.425 1.50 +TEI C10 C11 H11 119.141 1.50 +TEI C8 C12 N13 180.000 3.00 +TEI C9 O14 C15 119.038 2.39 +TEI O14 C15 C16 108.910 3.00 +TEI O14 C15 H151 109.891 1.50 +TEI O14 C15 H152 109.891 1.50 +TEI C16 C15 H151 109.989 1.50 +TEI C16 C15 H152 109.989 1.50 +TEI H151 C15 H152 108.369 1.50 +TEI C15 C16 C17 110.188 3.00 +TEI C15 C16 C18 110.188 3.00 +TEI C15 C16 H16 108.285 2.00 +TEI C17 C16 C18 111.492 2.89 +TEI C17 C16 H16 108.087 2.58 +TEI C18 C16 H16 108.087 2.58 +TEI C16 C17 H171 109.441 1.50 +TEI C16 C17 H172 109.441 1.50 +TEI C16 C17 H173 109.441 1.50 +TEI H171 C17 H172 109.390 1.50 +TEI H171 C17 H173 109.390 1.50 +TEI H172 C17 H173 109.390 1.50 +TEI C16 C18 H181 109.441 1.50 +TEI C16 C18 H182 109.441 1.50 +TEI C16 C18 H183 109.441 1.50 +TEI H181 C18 H182 109.390 1.50 +TEI H181 C18 H183 109.390 1.50 +TEI H182 C18 H183 109.390 1.50 +TEI C4 C19 H191 109.646 1.50 +TEI C4 C19 H192 109.646 1.50 +TEI C4 C19 H193 109.646 1.50 +TEI H191 C19 H192 109.316 1.72 +TEI H191 C19 H193 109.316 1.72 +TEI H192 C19 H193 109.316 1.72 +TEI C5 C20 O21 117.452 3.00 +TEI C5 C20 O22 117.452 3.00 +TEI O21 C20 O22 125.097 1.52 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -187,26 +231,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -TEI const_21 N3 C2 S1 C5 0.000 10.0 2 -TEI const_32 C20 C5 S1 C2 180.000 10.0 2 -TEI sp3_sp3_1 C16 C15 O14 C9 180.000 10.0 3 -TEI sp3_sp3_5 O14 C15 C16 C17 -60.000 10.0 3 -TEI sp3_sp3_13 C15 C16 C17 H171 180.000 10.0 3 -TEI sp3_sp3_25 C15 C16 C18 H181 60.000 10.0 3 -TEI const_23 S1 C2 N3 C4 0.000 10.0 2 -TEI sp2_sp2_1 S1 C2 C6 C7 180.000 5.0 2 -TEI const_26 C19 C4 N3 C2 180.000 10.0 2 -TEI sp2_sp3_1 N3 C4 C19 H191 150.000 10.0 6 -TEI const_30 C19 C4 C5 C20 0.000 10.0 2 -TEI sp2_sp2_6 O21 C20 C5 S1 0.000 5.0 2 -TEI const_34 C10 C11 C6 C2 180.000 10.0 2 -TEI const_sp2_sp2_3 C2 C6 C7 C8 180.000 5.0 2 -TEI const_sp2_sp2_6 C6 C7 C8 C12 180.000 5.0 2 -TEI other_tor_1 N13 C12 C8 C7 90.000 10.0 1 -TEI const_12 C12 C8 C9 O14 0.000 10.0 2 -TEI sp2_sp2_9 C8 C9 O14 C15 180.000 5.0 2 -TEI const_14 C11 C10 C9 O14 180.000 10.0 2 -TEI const_17 C9 C10 C11 C6 0.000 10.0 2 +TEI const_0 N3 C2 S1 C5 0.000 0.0 1 +TEI const_1 C20 C5 S1 C2 180.000 0.0 1 +TEI sp2_sp3_1 C16 C15 O14 C9 180.000 20.0 3 +TEI sp3_sp3_1 O14 C15 C16 C17 -60.000 10.0 3 +TEI sp3_sp3_2 C15 C16 C17 H171 180.000 10.0 3 +TEI sp3_sp3_3 C15 C16 C18 H181 60.000 10.0 3 +TEI const_2 S1 C2 N3 C4 0.000 0.0 1 +TEI sp2_sp2_1 S1 C2 C6 C7 180.000 5.0 2 +TEI const_3 C19 C4 N3 C2 180.000 0.0 1 +TEI sp2_sp3_2 N3 C4 C19 H191 150.000 20.0 6 +TEI const_4 C19 C4 C5 C20 0.000 0.0 1 +TEI sp2_sp2_2 O21 C20 C5 S1 0.000 5.0 2 +TEI const_5 C10 C11 C6 C2 180.000 0.0 1 +TEI const_6 C2 C6 C7 C8 180.000 0.0 1 +TEI const_7 C6 C7 C8 C12 180.000 0.0 1 +TEI const_8 C12 C8 C9 O14 0.000 0.0 1 +TEI sp2_sp2_3 C8 C9 O14 C15 180.000 5.0 2 +TEI const_9 C11 C10 C9 O14 180.000 0.0 1 +TEI const_10 C9 C10 C11 C6 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -215,55 +259,75 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -TEI chir_1 C16 C15 C17 C18 both +TEI chir_1 C16 C15 C17 C18 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -TEI plan-1 C19 0.020 -TEI plan-1 C2 0.020 -TEI plan-1 C20 0.020 -TEI plan-1 C4 0.020 -TEI plan-1 C5 0.020 -TEI plan-1 C6 0.020 -TEI plan-1 N3 0.020 -TEI plan-1 S1 0.020 -TEI plan-2 C10 0.020 -TEI plan-2 C11 0.020 -TEI plan-2 C12 0.020 -TEI plan-2 C2 0.020 -TEI plan-2 C6 0.020 -TEI plan-2 C7 0.020 -TEI plan-2 C8 0.020 -TEI plan-2 C9 0.020 -TEI plan-2 H10 0.020 -TEI plan-2 H11 0.020 -TEI plan-2 H7 0.020 -TEI plan-2 O14 0.020 -TEI plan-3 C20 0.020 -TEI plan-3 C5 0.020 -TEI plan-3 O21 0.020 -TEI plan-3 O22 0.020 +TEI plan-1 C19 0.020 +TEI plan-1 C2 0.020 +TEI plan-1 C20 0.020 +TEI plan-1 C4 0.020 +TEI plan-1 C5 0.020 +TEI plan-1 C6 0.020 +TEI plan-1 N3 0.020 +TEI plan-1 S1 0.020 +TEI plan-2 C10 0.020 +TEI plan-2 C11 0.020 +TEI plan-2 C12 0.020 +TEI plan-2 C2 0.020 +TEI plan-2 C6 0.020 +TEI plan-2 C7 0.020 +TEI plan-2 C8 0.020 +TEI plan-2 C9 0.020 +TEI plan-2 H10 0.020 +TEI plan-2 H11 0.020 +TEI plan-2 H7 0.020 +TEI plan-2 O14 0.020 +TEI plan-3 C20 0.020 +TEI plan-3 C5 0.020 +TEI plan-3 O21 0.020 +TEI plan-3 O22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +TEI ring-1 S1 YES +TEI ring-1 C2 YES +TEI ring-1 N3 YES +TEI ring-1 C4 YES +TEI ring-1 C5 YES +TEI ring-2 C6 YES +TEI ring-2 C7 YES +TEI ring-2 C8 YES +TEI ring-2 C9 YES +TEI ring-2 C10 YES +TEI ring-2 C11 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -TEI SMILES ACDLabs 10.04 N#Cc1c(OCC(C)C)ccc(c1)c2nc(c(s2)C(=O)O)C -TEI SMILES_CANONICAL CACTVS 3.341 CC(C)COc1ccc(cc1C#N)c2sc(C(O)=O)c(C)n2 -TEI SMILES CACTVS 3.341 CC(C)COc1ccc(cc1C#N)c2sc(C(O)=O)c(C)n2 -TEI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(sc(n1)c2ccc(c(c2)C#N)OCC(C)C)C(=O)O -TEI SMILES "OpenEye OEToolkits" 1.5.0 Cc1c(sc(n1)c2ccc(c(c2)C#N)OCC(C)C)C(=O)O -TEI InChI InChI 1.03 InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20) -TEI InChIKey InChI 1.03 BQSJTQLCZDPROO-UHFFFAOYSA-N +TEI SMILES ACDLabs 10.04 "N#Cc1c(OCC(C)C)ccc(c1)c2nc(c(s2)C(=O)O)C" +TEI SMILES_CANONICAL CACTVS 3.341 "CC(C)COc1ccc(cc1C#N)c2sc(C(O)=O)c(C)n2" +TEI SMILES CACTVS 3.341 "CC(C)COc1ccc(cc1C#N)c2sc(C(O)=O)c(C)n2" +TEI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(sc(n1)c2ccc(c(c2)C#N)OCC(C)C)C(=O)O" +TEI SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(sc(n1)c2ccc(c(c2)C#N)OCC(C)C)C(=O)O" +TEI InChI InChI 1.03 "InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)" +TEI InChIKey InChI 1.03 BQSJTQLCZDPROO-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -TEI acedrg 243 "dictionary generator" -TEI acedrg_database 11 "data source" -TEI rdkit 2017.03.2 "Chemoinformatics tool" -TEI refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TEI acedrg 326 "dictionary generator" +TEI acedrg_database 12 "data source" +TEI rdkit 2023.03.3 "Chemoinformatics tool" +TEI servalcat 0.4.120 'optimization tool' diff --git a/t/TF1.cif b/t/TF1.cif index 23530ea7a..564d3a36b 100644 --- a/t/TF1.cif +++ b/t/TF1.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,124 +7,178 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -TF1 TF1 4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITRILE NON-POLYMER 47 27 . -# +TF1 TF1 "4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITRILE" NON-POLYMER 47 27 . + data_comp_TF1 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -TF1 N1 N NT 0 57.428 60.106 76.828 -TF1 C1 C C 0 57.733 58.992 76.113 -TF1 C2 C CH1 0 56.828 61.256 76.096 -TF1 C3 C CH2 0 56.889 60.054 78.199 -TF1 C4 C CT 0 58.817 58.033 76.620 -TF1 O1 O O 0 57.135 58.700 75.080 -TF1 C5 C CH2 0 57.154 62.544 76.819 -TF1 C6 C CH3 0 55.344 61.122 75.782 -TF1 C7 C CH1 0 57.184 61.325 78.971 -TF1 C8 C CT 0 58.213 56.685 77.059 -TF1 C9 C CH3 0 59.844 57.821 75.506 -TF1 O2 O OH1 0 59.549 58.571 77.730 -TF1 N2 N NR6 0 56.697 62.507 78.216 -TF1 C10 C CH3 0 58.651 61.461 79.351 -TF1 F1 F F 0 57.600 56.064 76.056 -TF1 F2 F F 0 59.140 55.851 77.521 -TF1 F3 F F 0 57.313 56.828 78.025 -TF1 C11 C C 0 55.873 63.446 78.735 -TF1 C12 C CR6 0 55.785 63.620 80.226 -TF1 O3 O O 0 55.245 64.234 78.030 -TF1 C13 C CR16 0 56.891 64.057 80.949 -TF1 C14 C CR16 0 54.595 63.359 80.897 -TF1 C15 C CR16 0 56.813 64.223 82.325 -TF1 C16 C CR16 0 54.510 63.523 82.273 -TF1 C17 C CR6 0 55.621 63.956 82.988 -TF1 C18 C CSP 0 55.537 64.128 84.416 -TF1 N3 N NSP 0 55.467 64.305 85.549 -TF1 H2 H H 0 57.288 61.302 75.231 -TF1 H3C1 H H 0 57.272 59.305 78.678 -TF1 H3C2 H H 0 55.930 59.918 78.165 -TF1 H5C1 H H 0 56.742 63.284 76.349 -TF1 H5C2 H H 0 58.113 62.682 76.804 -TF1 H6C1 H H 0 54.832 61.727 76.343 -TF1 H6C2 H H 0 55.058 60.209 75.949 -TF1 H6C3 H H 0 55.190 61.341 74.849 -TF1 H7 H H 0 56.680 61.268 79.808 -TF1 H9C1 H H 0 60.564 57.250 75.825 -TF1 H9C2 H H 0 60.211 58.681 75.239 -TF1 H9C3 H H 0 59.417 57.402 74.739 -TF1 HA H H 0 60.193 58.069 77.973 -TF1 H101 H H 0 58.861 62.396 79.505 -TF1 H102 H H 0 59.209 61.119 78.634 -TF1 H103 H H 0 58.823 60.955 80.162 -TF1 H13 H H 0 57.699 64.238 80.503 -TF1 H14 H H 0 53.841 63.065 80.417 -TF1 H15 H H 0 57.568 64.516 82.804 -TF1 H16 H H 0 53.701 63.341 82.717 +TF1 N1 N1 N NH0 0 57.241 60.026 76.860 +TF1 C1 C1 C C 0 57.852 59.049 76.116 +TF1 C2 C2 C CH1 0 56.731 61.228 76.137 +TF1 C3 C3 C CH2 0 56.901 59.925 78.295 +TF1 C4 C4 C CT 0 58.975 58.063 76.589 +TF1 O1 O1 O O 0 57.465 58.785 74.976 +TF1 C5 C5 C CH2 0 57.071 62.481 76.937 +TF1 C6 C6 C CH3 0 55.261 61.123 75.742 +TF1 C7 C7 C CH1 0 57.278 61.181 79.074 +TF1 C8 C8 C CT 0 58.354 56.655 76.822 +TF1 C9 C9 C CH3 0 60.101 58.024 75.548 +TF1 O2 O2 O OH1 0 59.626 58.451 77.812 +TF1 N2 N2 N NH0 0 56.694 62.351 78.359 +TF1 C10 C10 C CH3 0 58.768 61.287 79.389 +TF1 F1 F1 F F 0 57.783 56.170 75.718 +TF1 F2 F2 F F 0 59.261 55.769 77.239 +TF1 F3 F3 F F 0 57.406 56.684 77.758 +TF1 C11 C11 C C 0 55.671 63.112 78.860 +TF1 C12 C12 C CR6 0 55.719 63.689 80.258 +TF1 O3 O3 O O 0 54.677 63.386 78.181 +TF1 C13 C13 C CR16 0 56.902 64.044 80.899 +TF1 C14 C14 C CR16 0 54.527 63.807 80.966 +TF1 C15 C15 C CR16 0 56.893 64.556 82.178 +TF1 C16 C16 C CR16 0 54.508 64.308 82.250 +TF1 C17 C17 C CR6 0 55.694 64.684 82.861 +TF1 C18 C18 C CSP 0 55.680 65.206 84.203 +TF1 N3 N3 N NSP 0 55.668 65.621 85.268 +TF1 H2 H2 H H 0 57.237 61.296 75.300 +TF1 H3C1 H3C1 H H 0 57.342 59.157 78.689 +TF1 H3C2 H3C2 H H 0 55.946 59.779 78.386 +TF1 H5C1 H5C1 H H 0 56.623 63.247 76.544 +TF1 H5C2 H5C2 H H 0 58.025 62.647 76.869 +TF1 H6C1 H6C1 H H 0 55.013 61.890 75.198 +TF1 H6C2 H6C2 H H 0 54.706 61.102 76.540 +TF1 H6C3 H6C3 H H 0 55.121 60.307 75.232 +TF1 H7 H7 H H 0 56.818 61.119 79.937 +TF1 H9C1 H9C1 H H 0 60.841 57.493 75.888 +TF1 H9C2 H9C2 H H 0 60.409 58.928 75.368 +TF1 H9C3 H9C3 H H 0 59.777 57.623 74.724 +TF1 HA HA H H 0 60.154 57.867 78.123 +TF1 H101 H101 H H 0 58.950 62.137 79.820 +TF1 H102 H102 H H 0 59.286 61.225 78.568 +TF1 H103 H103 H H 0 59.024 60.564 79.986 +TF1 H13 H13 H H 0 57.717 63.977 80.438 +TF1 H14 H14 H H 0 53.715 63.556 80.561 +TF1 H15 H15 H H 0 57.704 64.810 82.588 +TF1 H16 H16 H H 0 53.688 64.393 82.709 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +TF1 N1 N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO){1|C<4>,1|N<3>,3|H<1>} +TF1 C1 C(N[6]C[6]2)(CCCO)(O) +TF1 C2 C[6](C[6]N[6]HH)(N[6]C[6]C)(CH3)(H){1|C<3>,1|C<4>,2|H<1>} +TF1 C3 C[6](C[6]N[6]CH)(N[6]C[6]C)(H)2{1|C<3>,1|H<1>,2|C<4>} +TF1 C4 C(CN[6]O)(CF3)(CH3)(OH) +TF1 O1 O(CN[6]C) +TF1 C5 C[6](C[6]N[6]CH)(N[6]C[6]C)(H)2{1|C<3>,1|H<1>,2|C<4>} +TF1 C6 C(C[6]C[6]N[6]H)(H)3 +TF1 C7 C[6](C[6]N[6]HH)(N[6]C[6]C)(CH3)(H){1|C<3>,1|C<4>,2|H<1>} +TF1 C8 C(CCCO)(F)3 +TF1 C9 C(CCCO)(H)3 +TF1 O2 O(CC3)(H) +TF1 N2 N[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]O){1|C<4>,1|N<3>,3|H<1>} +TF1 C10 C(C[6]C[6]N[6]H)(H)3 +TF1 F1 F(CCFF) +TF1 F2 F(CCFF) +TF1 F3 F(CCFF) +TF1 C11 C(C[6a]C[6a]2)(N[6]C[6]2)(O) +TF1 C12 C[6a](C[6a]C[6a]H)2(CN[6]O){1|C<3>,2|H<1>} +TF1 O3 O(CC[6a]N[6]) +TF1 C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +TF1 C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +TF1 C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +TF1 C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +TF1 C17 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +TF1 C18 C(C[6a]C[6a]2)(N) +TF1 N3 N(CC[6a]) +TF1 H2 H(C[6]C[6]N[6]C) +TF1 H3C1 H(C[6]C[6]N[6]H) +TF1 H3C2 H(C[6]C[6]N[6]H) +TF1 H5C1 H(C[6]C[6]N[6]H) +TF1 H5C2 H(C[6]C[6]N[6]H) +TF1 H6C1 H(CC[6]HH) +TF1 H6C2 H(CC[6]HH) +TF1 H6C3 H(CC[6]HH) +TF1 H7 H(C[6]C[6]N[6]C) +TF1 H9C1 H(CCHH) +TF1 H9C2 H(CCHH) +TF1 H9C3 H(CCHH) +TF1 HA H(OC) +TF1 H101 H(CC[6]HH) +TF1 H102 H(CC[6]HH) +TF1 H103 H(CC[6]HH) +TF1 H13 H(C[6a]C[6a]2) +TF1 H14 H(C[6a]C[6a]2) +TF1 H15 H(C[6a]C[6a]2) +TF1 H16 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -TF1 N1 C1 SINGLE n 1.348 0.0100 1.348 0.0100 -TF1 N1 C2 SINGLE n 1.481 0.0100 1.481 0.0100 -TF1 N1 C3 SINGLE n 1.465 0.0100 1.465 0.0100 -TF1 C1 C4 SINGLE n 1.509 0.0181 1.509 0.0181 -TF1 C1 O1 DOUBLE n 1.226 0.0100 1.226 0.0100 -TF1 C2 C5 SINGLE n 1.512 0.0100 1.512 0.0100 -TF1 C2 C6 SINGLE n 1.520 0.0100 1.520 0.0100 -TF1 C3 C7 SINGLE n 1.512 0.0100 1.512 0.0100 -TF1 C4 C8 SINGLE n 1.536 0.0108 1.536 0.0108 -TF1 C4 C9 SINGLE n 1.525 0.0100 1.525 0.0100 -TF1 C4 O2 SINGLE n 1.427 0.0139 1.427 0.0139 -TF1 C5 N2 SINGLE n 1.465 0.0100 1.465 0.0100 -TF1 C7 N2 SINGLE n 1.477 0.0100 1.477 0.0100 -TF1 C7 C10 SINGLE n 1.520 0.0100 1.520 0.0100 -TF1 C8 F1 SINGLE n 1.329 0.0135 1.329 0.0135 -TF1 C8 F2 SINGLE n 1.329 0.0135 1.329 0.0135 -TF1 C8 F3 SINGLE n 1.329 0.0135 1.329 0.0135 -TF1 N2 C11 SINGLE n 1.340 0.0109 1.340 0.0109 -TF1 C11 C12 SINGLE n 1.502 0.0100 1.502 0.0100 -TF1 C11 O3 DOUBLE n 1.228 0.0115 1.228 0.0115 -TF1 C12 C13 DOUBLE y 1.388 0.0100 1.388 0.0100 -TF1 C12 C14 SINGLE y 1.388 0.0100 1.388 0.0100 -TF1 C13 C15 SINGLE y 1.383 0.0120 1.383 0.0120 -TF1 C14 C16 DOUBLE y 1.383 0.0120 1.383 0.0120 -TF1 C15 C17 DOUBLE y 1.386 0.0109 1.386 0.0109 -TF1 C16 C17 SINGLE y 1.386 0.0109 1.386 0.0109 -TF1 C17 C18 SINGLE n 1.441 0.0112 1.441 0.0112 -TF1 C18 N3 TRIPLE n 1.149 0.0200 1.149 0.0200 -TF1 C2 H2 SINGLE n 1.089 0.0100 0.980 0.0100 -TF1 C3 H3C1 SINGLE n 1.089 0.0100 0.969 0.0100 -TF1 C3 H3C2 SINGLE n 1.089 0.0100 0.969 0.0100 -TF1 C5 H5C1 SINGLE n 1.089 0.0100 0.969 0.0100 -TF1 C5 H5C2 SINGLE n 1.089 0.0100 0.969 0.0100 -TF1 C6 H6C1 SINGLE n 1.089 0.0100 0.971 0.0171 -TF1 C6 H6C2 SINGLE n 1.089 0.0100 0.971 0.0171 -TF1 C6 H6C3 SINGLE n 1.089 0.0100 0.971 0.0171 -TF1 C7 H7 SINGLE n 1.089 0.0100 0.980 0.0100 -TF1 C9 H9C1 SINGLE n 1.089 0.0100 0.973 0.0141 -TF1 C9 H9C2 SINGLE n 1.089 0.0100 0.973 0.0141 -TF1 C9 H9C3 SINGLE n 1.089 0.0100 0.973 0.0141 -TF1 O2 HA SINGLE n 0.970 0.0120 0.848 0.0200 -TF1 C10 H101 SINGLE n 1.089 0.0100 0.971 0.0171 -TF1 C10 H102 SINGLE n 1.089 0.0100 0.971 0.0171 -TF1 C10 H103 SINGLE n 1.089 0.0100 0.971 0.0171 -TF1 C13 H13 SINGLE n 1.082 0.0130 0.941 0.0168 -TF1 C14 H14 SINGLE n 1.082 0.0130 0.941 0.0168 -TF1 C15 H15 SINGLE n 1.082 0.0130 0.941 0.0168 -TF1 C16 H16 SINGLE n 1.082 0.0130 0.941 0.0168 +TF1 N1 C1 SINGLE n 1.354 0.0100 1.354 0.0100 +TF1 N1 C2 SINGLE n 1.474 0.0100 1.474 0.0100 +TF1 N1 C3 SINGLE n 1.463 0.0100 1.463 0.0100 +TF1 C1 C4 SINGLE n 1.541 0.0138 1.541 0.0138 +TF1 C1 O1 DOUBLE n 1.222 0.0142 1.222 0.0142 +TF1 C2 C5 SINGLE n 1.516 0.0100 1.516 0.0100 +TF1 C2 C6 SINGLE n 1.518 0.0100 1.518 0.0100 +TF1 C3 C7 SINGLE n 1.516 0.0100 1.516 0.0100 +TF1 C4 C8 SINGLE n 1.541 0.0147 1.541 0.0147 +TF1 C4 C9 SINGLE n 1.526 0.0102 1.526 0.0102 +TF1 C4 O2 SINGLE n 1.427 0.0152 1.427 0.0152 +TF1 C5 N2 SINGLE n 1.463 0.0100 1.463 0.0100 +TF1 C7 N2 SINGLE n 1.474 0.0100 1.474 0.0100 +TF1 C7 C10 SINGLE n 1.518 0.0100 1.518 0.0100 +TF1 C8 F1 SINGLE n 1.334 0.0117 1.334 0.0117 +TF1 C8 F2 SINGLE n 1.334 0.0117 1.334 0.0117 +TF1 C8 F3 SINGLE n 1.334 0.0117 1.334 0.0117 +TF1 N2 C11 SINGLE n 1.354 0.0100 1.354 0.0100 +TF1 C11 C12 SINGLE n 1.501 0.0103 1.501 0.0103 +TF1 C11 O3 DOUBLE n 1.231 0.0100 1.231 0.0100 +TF1 C12 C13 DOUBLE y 1.388 0.0100 1.388 0.0100 +TF1 C12 C14 SINGLE y 1.388 0.0100 1.388 0.0100 +TF1 C13 C15 SINGLE y 1.378 0.0100 1.378 0.0100 +TF1 C14 C16 DOUBLE y 1.378 0.0100 1.378 0.0100 +TF1 C15 C17 DOUBLE y 1.388 0.0115 1.388 0.0115 +TF1 C16 C17 SINGLE y 1.388 0.0115 1.388 0.0115 +TF1 C17 C18 SINGLE n 1.440 0.0107 1.440 0.0107 +TF1 C18 N3 TRIPLE n 1.143 0.0104 1.143 0.0104 +TF1 C2 H2 SINGLE n 1.092 0.0100 0.980 0.0100 +TF1 C3 H3C1 SINGLE n 1.092 0.0100 0.970 0.0100 +TF1 C3 H3C2 SINGLE n 1.092 0.0100 0.970 0.0100 +TF1 C5 H5C1 SINGLE n 1.092 0.0100 0.970 0.0100 +TF1 C5 H5C2 SINGLE n 1.092 0.0100 0.970 0.0100 +TF1 C6 H6C1 SINGLE n 1.092 0.0100 0.972 0.0150 +TF1 C6 H6C2 SINGLE n 1.092 0.0100 0.972 0.0150 +TF1 C6 H6C3 SINGLE n 1.092 0.0100 0.972 0.0150 +TF1 C7 H7 SINGLE n 1.092 0.0100 0.980 0.0100 +TF1 C9 H9C1 SINGLE n 1.092 0.0100 0.972 0.0176 +TF1 C9 H9C2 SINGLE n 1.092 0.0100 0.972 0.0176 +TF1 C9 H9C3 SINGLE n 1.092 0.0100 0.972 0.0176 +TF1 O2 HA SINGLE n 0.972 0.0180 0.840 0.0200 +TF1 C10 H101 SINGLE n 1.092 0.0100 0.972 0.0150 +TF1 C10 H102 SINGLE n 1.092 0.0100 0.972 0.0150 +TF1 C10 H103 SINGLE n 1.092 0.0100 0.972 0.0150 +TF1 C13 H13 SINGLE n 1.085 0.0150 0.942 0.0169 +TF1 C14 H14 SINGLE n 1.085 0.0150 0.942 0.0169 +TF1 C15 H15 SINGLE n 1.085 0.0150 0.943 0.0163 +TF1 C16 H16 SINGLE n 1.085 0.0150 0.943 0.0163 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -133,92 +186,93 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -TF1 C1 N1 C2 120.502 3.00 -TF1 C1 N1 C3 122.719 2.99 -TF1 C2 N1 C3 114.940 3.00 -TF1 N1 C1 C4 117.169 1.50 -TF1 N1 C1 O1 121.648 1.50 -TF1 C4 C1 O1 121.183 3.00 -TF1 N1 C2 C5 110.258 1.51 -TF1 N1 C2 C6 114.298 1.96 -TF1 N1 C2 H2 106.952 1.50 -TF1 C5 C2 C6 112.918 1.50 -TF1 C5 C2 H2 107.914 1.50 -TF1 C6 C2 H2 107.389 1.50 -TF1 N1 C3 C7 110.258 1.51 -TF1 N1 C3 H3C1 109.562 1.50 -TF1 N1 C3 H3C2 109.562 1.50 -TF1 C7 C3 H3C1 109.584 1.50 -TF1 C7 C3 H3C2 109.584 1.50 -TF1 H3C1 C3 H3C2 108.248 1.50 -TF1 C1 C4 C8 111.511 2.91 -TF1 C1 C4 C9 111.511 2.91 -TF1 C1 C4 O2 110.427 2.31 -TF1 C8 C4 C9 110.452 1.50 -TF1 C8 C4 O2 107.213 2.15 -TF1 C9 C4 O2 107.484 2.30 -TF1 C2 C5 N2 111.540 1.50 -TF1 C2 C5 H5C1 109.584 1.50 -TF1 C2 C5 H5C2 109.584 1.50 -TF1 N2 C5 H5C1 109.531 1.50 -TF1 N2 C5 H5C2 109.531 1.50 -TF1 H5C1 C5 H5C2 108.248 1.50 -TF1 C2 C6 H6C1 109.466 1.50 -TF1 C2 C6 H6C2 109.466 1.50 -TF1 C2 C6 H6C3 109.466 1.50 -TF1 H6C1 C6 H6C2 109.356 1.50 -TF1 H6C1 C6 H6C3 109.356 1.50 -TF1 H6C2 C6 H6C3 109.356 1.50 -TF1 C3 C7 N2 109.349 1.50 -TF1 C3 C7 C10 112.918 1.50 -TF1 C3 C7 H7 107.914 1.50 -TF1 N2 C7 C10 111.899 1.50 -TF1 N2 C7 H7 107.415 1.50 -TF1 C10 C7 H7 107.389 1.50 -TF1 C4 C8 F1 111.948 1.50 -TF1 C4 C8 F2 111.948 1.50 -TF1 C4 C8 F3 111.948 1.50 -TF1 F1 C8 F2 107.115 1.96 -TF1 F1 C8 F3 107.115 1.96 -TF1 F2 C8 F3 107.115 1.96 -TF1 C4 C9 H9C1 109.558 1.50 -TF1 C4 C9 H9C2 109.558 1.50 -TF1 C4 C9 H9C3 109.558 1.50 -TF1 H9C1 C9 H9C2 109.441 1.50 -TF1 H9C1 C9 H9C3 109.441 1.50 -TF1 H9C2 C9 H9C3 109.441 1.50 -TF1 C4 O2 HA 109.061 3.00 -TF1 C5 N2 C7 115.641 1.50 -TF1 C5 N2 C11 123.043 2.77 -TF1 C7 N2 C11 121.316 2.23 -TF1 C7 C10 H101 109.466 1.50 -TF1 C7 C10 H102 109.466 1.50 -TF1 C7 C10 H103 109.466 1.50 -TF1 H101 C10 H102 109.356 1.50 -TF1 H101 C10 H103 109.356 1.50 -TF1 H102 C10 H103 109.356 1.50 -TF1 N2 C11 C12 118.223 1.50 -TF1 N2 C11 O3 122.295 1.50 -TF1 C12 C11 O3 119.482 1.50 -TF1 C11 C12 C13 120.341 1.91 -TF1 C11 C12 C14 120.341 1.91 -TF1 C13 C12 C14 119.317 1.50 -TF1 C12 C13 C15 120.540 1.50 -TF1 C12 C13 H13 119.835 1.50 -TF1 C15 C13 H13 119.625 1.50 -TF1 C12 C14 C16 120.540 1.50 -TF1 C12 C14 H14 119.835 1.50 -TF1 C16 C14 H14 119.625 1.50 -TF1 C13 C15 C17 119.778 1.50 -TF1 C13 C15 H15 119.848 1.50 -TF1 C17 C15 H15 120.374 1.50 -TF1 C14 C16 C17 119.778 1.50 -TF1 C14 C16 H16 119.848 1.50 -TF1 C17 C16 H16 120.374 1.50 -TF1 C15 C17 C16 120.042 1.50 -TF1 C15 C17 C18 119.981 1.50 -TF1 C16 C17 C18 119.981 1.50 -TF1 C17 C18 N3 177.968 1.50 +TF1 C1 N1 C2 119.960 3.00 +TF1 C1 N1 C3 123.709 3.00 +TF1 C2 N1 C3 116.331 1.50 +TF1 N1 C1 C4 118.225 3.00 +TF1 N1 C1 O1 122.549 1.57 +TF1 C4 C1 O1 119.226 3.00 +TF1 N1 C2 C5 108.652 1.50 +TF1 N1 C2 C6 112.201 1.87 +TF1 N1 C2 H2 107.510 1.50 +TF1 C5 C2 C6 112.174 3.00 +TF1 C5 C2 H2 108.067 1.50 +TF1 C6 C2 H2 107.911 1.50 +TF1 N1 C3 C7 110.620 1.50 +TF1 N1 C3 H3C1 109.503 1.50 +TF1 N1 C3 H3C2 109.503 1.50 +TF1 C7 C3 H3C1 109.439 1.50 +TF1 C7 C3 H3C2 109.439 1.50 +TF1 H3C1 C3 H3C2 107.998 1.50 +TF1 C1 C4 C8 108.927 1.50 +TF1 C1 C4 C9 108.927 1.50 +TF1 C1 C4 O2 110.352 3.00 +TF1 C8 C4 C9 110.319 1.78 +TF1 C8 C4 O2 106.579 2.37 +TF1 C9 C4 O2 107.817 3.00 +TF1 C2 C5 N2 110.620 1.50 +TF1 C2 C5 H5C1 109.439 1.50 +TF1 C2 C5 H5C2 109.439 1.50 +TF1 N2 C5 H5C1 109.503 1.50 +TF1 N2 C5 H5C2 109.503 1.50 +TF1 H5C1 C5 H5C2 107.998 1.50 +TF1 C2 C6 H6C1 109.472 1.50 +TF1 C2 C6 H6C2 109.472 1.50 +TF1 C2 C6 H6C3 109.472 1.50 +TF1 H6C1 C6 H6C2 109.376 1.50 +TF1 H6C1 C6 H6C3 109.376 1.50 +TF1 H6C2 C6 H6C3 109.376 1.50 +TF1 C3 C7 N2 108.652 1.50 +TF1 C3 C7 C10 112.174 3.00 +TF1 C3 C7 H7 108.067 1.50 +TF1 N2 C7 C10 112.201 1.87 +TF1 N2 C7 H7 107.510 1.50 +TF1 C10 C7 H7 107.911 1.50 +TF1 C4 C8 F1 111.610 1.52 +TF1 C4 C8 F2 111.610 1.52 +TF1 C4 C8 F3 111.610 1.52 +TF1 F1 C8 F2 107.478 3.00 +TF1 F1 C8 F3 107.478 3.00 +TF1 F2 C8 F3 107.478 3.00 +TF1 C4 C9 H9C1 109.561 1.50 +TF1 C4 C9 H9C2 109.561 1.50 +TF1 C4 C9 H9C3 109.561 1.50 +TF1 H9C1 C9 H9C2 109.423 1.92 +TF1 H9C1 C9 H9C3 109.423 1.92 +TF1 H9C2 C9 H9C3 109.423 1.92 +TF1 C4 O2 HA 108.775 3.00 +TF1 C5 N2 C7 115.337 1.50 +TF1 C5 N2 C11 122.545 3.00 +TF1 C7 N2 C11 122.119 3.00 +TF1 C7 C10 H101 109.472 1.50 +TF1 C7 C10 H102 109.472 1.50 +TF1 C7 C10 H103 109.472 1.50 +TF1 H101 C10 H102 109.376 1.50 +TF1 H101 C10 H103 109.376 1.50 +TF1 H102 C10 H103 109.376 1.50 +TF1 N2 C11 C12 118.051 1.50 +TF1 N2 C11 O3 122.385 1.50 +TF1 C12 C11 O3 119.564 2.03 +TF1 C11 C12 C13 120.346 3.00 +TF1 C11 C12 C14 120.346 3.00 +TF1 C13 C12 C14 119.308 1.50 +TF1 C12 C13 C15 120.566 1.50 +TF1 C12 C13 H13 119.808 1.50 +TF1 C15 C13 H13 119.626 1.50 +TF1 C12 C14 C16 120.566 1.50 +TF1 C12 C14 H14 119.808 1.50 +TF1 C16 C14 H14 119.626 1.50 +TF1 C13 C15 C17 119.745 1.50 +TF1 C13 C15 H15 119.889 1.50 +TF1 C17 C15 H15 120.366 1.50 +TF1 C14 C16 C17 119.745 1.50 +TF1 C14 C16 H16 119.889 1.50 +TF1 C17 C16 H16 120.366 1.50 +TF1 C15 C17 C16 120.069 1.50 +TF1 C15 C17 C18 119.966 1.50 +TF1 C16 C17 C18 119.966 1.50 +TF1 C17 C18 N3 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -229,28 +283,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -TF1 sp2_sp2_1 C4 C1 N1 C2 180.000 5.0 2 -TF1 sp2_sp3_5 C1 N1 C2 C6 -60.000 10.0 6 -TF1 sp2_sp3_22 C1 N1 C3 C7 180.000 10.0 6 -TF1 sp2_sp2_7 O3 C11 N2 C5 0.000 5.0 2 -TF1 sp2_sp2_11 O3 C11 C12 C13 0.000 5.0 2 -TF1 const_sp2_sp2_3 C11 C12 C13 C15 180.000 5.0 2 -TF1 const_23 C11 C12 C14 C16 180.000 10.0 2 -TF1 sp2_sp3_28 O1 C1 C4 C8 180.000 10.0 6 -TF1 const_sp2_sp2_5 C12 C13 C15 C17 0.000 5.0 2 -TF1 const_17 C12 C14 C16 C17 0.000 10.0 2 -TF1 const_10 C13 C15 C17 C18 180.000 10.0 2 -TF1 const_14 C14 C16 C17 C18 180.000 10.0 2 -TF1 other_tor_1 N3 C18 C17 C15 90.000 10.0 1 -TF1 sp3_sp3_4 C6 C2 C5 N2 180.000 10.0 3 -TF1 sp3_sp3_19 N1 C2 C6 H6C1 180.000 10.0 3 -TF1 sp3_sp3_11 N1 C3 C7 C10 180.000 10.0 3 -TF1 sp3_sp3_37 C1 C4 C9 H9C1 180.000 10.0 3 -TF1 sp3_sp3_46 C1 C4 O2 HA 180.000 10.0 3 -TF1 sp3_sp3_28 C1 C4 C8 F1 180.000 10.0 3 -TF1 sp2_sp3_10 C11 N2 C5 C2 180.000 10.0 6 -TF1 sp2_sp3_17 C11 N2 C7 C10 -60.000 10.0 6 -TF1 sp3_sp3_49 H101 C10 C7 C3 180.000 10.0 3 +TF1 sp2_sp2_1 C4 C1 N1 C2 180.000 5.0 2 +TF1 sp2_sp3_1 C1 N1 C2 C6 -60.000 20.0 6 +TF1 sp2_sp3_2 C1 N1 C3 C7 180.000 20.0 6 +TF1 sp2_sp2_2 O3 C11 N2 C5 0.000 5.0 2 +TF1 sp2_sp2_3 O3 C11 C12 C13 0.000 5.0 2 +TF1 const_0 C11 C12 C13 C15 180.000 0.0 1 +TF1 const_1 C11 C12 C14 C16 180.000 0.0 1 +TF1 sp2_sp3_3 O1 C1 C4 C8 180.000 20.0 6 +TF1 const_2 C12 C13 C15 C17 0.000 0.0 1 +TF1 const_3 C12 C14 C16 C17 0.000 0.0 1 +TF1 const_4 C13 C15 C17 C18 180.000 0.0 1 +TF1 const_5 C14 C16 C17 C18 180.000 0.0 1 +TF1 sp3_sp3_1 C6 C2 C5 N2 180.000 10.0 3 +TF1 sp3_sp3_2 N1 C2 C6 H6C1 180.000 10.0 3 +TF1 sp3_sp3_3 N1 C3 C7 C10 180.000 10.0 3 +TF1 sp3_sp3_4 C1 C4 C9 H9C1 180.000 10.0 3 +TF1 sp3_sp3_5 C1 C4 O2 HA 180.000 10.0 3 +TF1 sp3_sp3_6 C1 C4 C8 F1 180.000 10.0 3 +TF1 sp2_sp3_4 C11 N2 C5 C2 180.000 20.0 6 +TF1 sp2_sp3_5 C11 N2 C7 C10 -60.000 20.0 6 +TF1 sp3_sp3_7 H101 C10 C7 C3 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -259,58 +313,83 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -TF1 chir_1 C2 N1 C5 C6 positive -TF1 chir_2 C4 O2 C8 C1 negative -TF1 chir_3 C7 N2 C3 C10 negative -TF1 chir_4 C8 F1 F2 F3 both +TF1 chir_1 C2 N1 C5 C6 positive +TF1 chir_2 C4 O2 C8 C1 negative +TF1 chir_3 C7 N2 C3 C10 negative +TF1 chir_4 C8 F1 F2 F3 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -TF1 plan-1 C11 0.020 -TF1 plan-1 C12 0.020 -TF1 plan-1 C13 0.020 -TF1 plan-1 C14 0.020 -TF1 plan-1 C15 0.020 -TF1 plan-1 C16 0.020 -TF1 plan-1 C17 0.020 -TF1 plan-1 C18 0.020 -TF1 plan-1 H13 0.020 -TF1 plan-1 H14 0.020 -TF1 plan-1 H15 0.020 -TF1 plan-1 H16 0.020 -TF1 plan-2 C1 0.020 -TF1 plan-2 C4 0.020 -TF1 plan-2 N1 0.020 -TF1 plan-2 O1 0.020 -TF1 plan-3 C11 0.020 -TF1 plan-3 C5 0.020 -TF1 plan-3 C7 0.020 -TF1 plan-3 N2 0.020 -TF1 plan-4 C11 0.020 -TF1 plan-4 C12 0.020 -TF1 plan-4 N2 0.020 -TF1 plan-4 O3 0.020 +TF1 plan-1 C11 0.020 +TF1 plan-1 C12 0.020 +TF1 plan-1 C13 0.020 +TF1 plan-1 C14 0.020 +TF1 plan-1 C15 0.020 +TF1 plan-1 C16 0.020 +TF1 plan-1 C17 0.020 +TF1 plan-1 C18 0.020 +TF1 plan-1 H13 0.020 +TF1 plan-1 H14 0.020 +TF1 plan-1 H15 0.020 +TF1 plan-1 H16 0.020 +TF1 plan-2 C1 0.020 +TF1 plan-2 C2 0.020 +TF1 plan-2 C3 0.020 +TF1 plan-2 N1 0.020 +TF1 plan-3 C1 0.020 +TF1 plan-3 C4 0.020 +TF1 plan-3 N1 0.020 +TF1 plan-3 O1 0.020 +TF1 plan-4 C11 0.020 +TF1 plan-4 C5 0.020 +TF1 plan-4 C7 0.020 +TF1 plan-4 N2 0.020 +TF1 plan-5 C11 0.020 +TF1 plan-5 C12 0.020 +TF1 plan-5 N2 0.020 +TF1 plan-5 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +TF1 ring-1 N1 NO +TF1 ring-1 C2 NO +TF1 ring-1 C3 NO +TF1 ring-1 C5 NO +TF1 ring-1 C7 NO +TF1 ring-1 N2 NO +TF1 ring-2 C12 YES +TF1 ring-2 C13 YES +TF1 ring-2 C14 YES +TF1 ring-2 C15 YES +TF1 ring-2 C16 YES +TF1 ring-2 C17 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -TF1 SMILES ACDLabs 10.04 O=C(c1ccc(C#N)cc1)N2CC(N(C(=O)C(O)(C)C(F)(F)F)CC2C)C -TF1 SMILES_CANONICAL CACTVS 3.341 C[C@@H]1CN([C@@H](C)CN1C(=O)c2ccc(cc2)C#N)C(=O)[C@@](C)(O)C(F)(F)F -TF1 SMILES CACTVS 3.341 C[CH]1CN([CH](C)CN1C(=O)c2ccc(cc2)C#N)C(=O)[C](C)(O)C(F)(F)F -TF1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]1CN([C@@H](CN1C(=O)[C@](C)(C(F)(F)F)O)C)C(=O)c2ccc(cc2)C#N -TF1 SMILES "OpenEye OEToolkits" 1.5.0 CC1CN(C(CN1C(=O)C(C)(C(F)(F)F)O)C)C(=O)c2ccc(cc2)C#N -TF1 InChI InChI 1.03 InChI=1S/C18H20F3N3O3/c1-11-10-24(16(26)17(3,27)18(19,20)21)12(2)9-23(11)15(25)14-6-4-13(8-22)5-7-14/h4-7,11-12,27H,9-10H2,1-3H3/t11-,12+,17-/m1/s1 -TF1 InChIKey InChI 1.03 IWFSHKKFDSWNLZ-BWACUDIHSA-N +TF1 SMILES ACDLabs 10.04 "O=C(c1ccc(C#N)cc1)N2CC(N(C(=O)C(O)(C)C(F)(F)F)CC2C)C" +TF1 SMILES_CANONICAL CACTVS 3.341 "C[C@@H]1CN([C@@H](C)CN1C(=O)c2ccc(cc2)C#N)C(=O)[C@@](C)(O)C(F)(F)F" +TF1 SMILES CACTVS 3.341 "C[CH]1CN([CH](C)CN1C(=O)c2ccc(cc2)C#N)C(=O)[C](C)(O)C(F)(F)F" +TF1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]1CN([C@@H](CN1C(=O)[C@](C)(C(F)(F)F)O)C)C(=O)c2ccc(cc2)C#N" +TF1 SMILES "OpenEye OEToolkits" 1.5.0 "CC1CN(C(CN1C(=O)C(C)(C(F)(F)F)O)C)C(=O)c2ccc(cc2)C#N" +TF1 InChI InChI 1.03 "InChI=1S/C18H20F3N3O3/c1-11-10-24(16(26)17(3,27)18(19,20)21)12(2)9-23(11)15(25)14-6-4-13(8-22)5-7-14/h4-7,11-12,27H,9-10H2,1-3H3/t11-,12+,17-/m1/s1" +TF1 InChIKey InChI 1.03 IWFSHKKFDSWNLZ-BWACUDIHSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -TF1 acedrg 243 "dictionary generator" -TF1 acedrg_database 11 "data source" -TF1 rdkit 2017.03.2 "Chemoinformatics tool" -TF1 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TF1 acedrg 326 "dictionary generator" +TF1 acedrg_database 12 "data source" +TF1 rdkit 2023.03.3 "Chemoinformatics tool" +TF1 servalcat 0.4.120 'optimization tool' diff --git a/t/TH4.cif b/t/TH4.cif index b42c529d7..248f04391 100644 --- a/t/TH4.cif +++ b/t/TH4.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,80 +7,112 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -TH4 TH4 {(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide NON-POLYMER 25 16 . -# +TH4 TH4 "{(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide" NON-POLYMER 25 16 . + data_comp_TH4 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -TH4 C5 C CR16 0 -12.211 20.587 59.915 -TH4 C6 C CR16 0 -11.197 20.636 58.968 -TH4 C1 C CR6 0 -10.316 19.583 58.935 -TH4 CL7 CL CL 0 -9.022 19.593 57.765 -TH4 N2 N NRD6 0 -10.366 18.538 59.733 -TH4 C3 C CR16 0 -11.355 18.509 60.643 -TH4 C4 C CR6 0 -12.308 19.507 60.783 -TH4 C8 C CH2 0 -13.393 19.408 61.825 -TH4 N9 N NR5 0 -12.935 19.712 63.175 -TH4 C13 C CH2 0 -12.662 18.620 64.114 -TH4 C12 C CH2 0 -12.416 19.153 65.524 -TH4 S11 S S2 0 -12.335 20.917 65.276 -TH4 C10 C CR5 0 -12.729 20.966 63.606 -TH4 N14 N N 0 -12.853 22.026 62.833 -TH4 C15 C CSP 0 -12.247 23.154 63.176 -TH4 N16 N NSP 0 -11.843 24.184 63.486 -TH4 H5 H H 0 -12.836 21.291 59.971 -TH4 H6 H H 0 -11.117 21.355 58.379 -TH4 H3 H H 0 -11.401 17.767 61.218 -TH4 H8 H H 0 -13.757 18.498 61.814 -TH4 H8A H H 0 -14.120 20.022 61.588 -TH4 H13 H H 0 -13.411 18.010 64.133 -TH4 H13A H H 0 -11.886 18.124 63.824 -TH4 H12 H H 0 -11.581 18.817 65.886 -TH4 H12A H H 0 -13.147 18.923 66.119 +TH4 C5 C5 C CR16 0 -1.371 -1.184 -1.134 +TH4 C6 C6 C CR16 0 -2.332 -0.941 -2.102 +TH4 C1 C1 C CR6 0 -3.246 0.045 -1.846 +TH4 CL7 CL7 CL CL 0 -4.476 0.389 -3.032 +TH4 N2 N2 N N20 0 -3.279 0.775 -0.755 +TH4 C3 C3 C CR16 0 -2.344 0.529 0.173 +TH4 C4 C4 C CR6 0 -1.360 -0.439 0.044 +TH4 C8 C8 C CH2 0 -0.326 -0.676 1.121 +TH4 N9 N9 N NH0 0 1.012 -0.169 0.756 +TH4 C13 C13 C CH2 0 2.064 -1.088 0.336 +TH4 C12 C12 C CH2 0 3.230 -0.302 -0.189 +TH4 S11 S11 S S2 0 2.968 1.420 0.255 +TH4 C10 C10 C CR5 0 1.336 1.127 0.804 +TH4 N14 N14 N N20 0 0.503 2.047 1.227 +TH4 C15 C15 C CSP 0 0.884 3.318 1.250 +TH4 N16 N16 N NSP 0 1.215 4.420 1.270 +TH4 H5 H5 H H 0 -0.722 -1.856 -1.271 +TH4 H6 H6 H H 0 -2.355 -1.430 -2.896 +TH4 H3 H3 H H 0 -2.358 1.050 0.964 +TH4 H8 H8 H H 0 -0.274 -1.641 1.294 +TH4 H8A H8A H H 0 -0.620 -0.246 1.951 +TH4 H13 H13 H H 0 1.725 -1.682 -0.359 +TH4 H13A H13A H H 0 2.344 -1.632 1.095 +TH4 H12 H12 H H 0 3.291 -0.393 -1.155 +TH4 H12A H12A H H 0 4.059 -0.626 0.202 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +TH4 C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|H<1>,1|N<2>} +TH4 C6 C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>} +TH4 C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(Cl){1|C<3>,2|H<1>} +TH4 CL7 Cl(C[6a]C[6a]N[6a]) +TH4 N2 N[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>} +TH4 C3 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|Cl<1>,1|C<3>,1|H<1>} +TH4 C4 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN[5]HH){1|C<3>,1|H<1>} +TH4 C8 C(C[6a]C[6a]2)(N[5]C[5]2)(H)2 +TH4 N9 N[5](C[5]C[5]HH)(C[5]S[5]N)(CC[6a]HH){2|H<1>} +TH4 C13 C[5](C[5]S[5]HH)(N[5]C[5]C)(H)2{1|N<2>} +TH4 C12 C[5](C[5]N[5]HH)(S[5]C[5])(H)2{1|C<4>,1|N<2>} +TH4 S11 S[5](C[5]C[5]HH)(C[5]N[5]N){1|C<4>,2|H<1>} +TH4 C10 C[5](N[5]C[5]C)(S[5]C[5])(NC){4|H<1>} +TH4 N14 N(C[5]N[5]S[5])(CN) +TH4 C15 C(NC[5])(N) +TH4 N16 N(CN) +TH4 H5 H(C[6a]C[6a]2) +TH4 H6 H(C[6a]C[6a]2) +TH4 H3 H(C[6a]C[6a]N[6a]) +TH4 H8 H(CC[6a]N[5]H) +TH4 H8A H(CC[6a]N[5]H) +TH4 H13 H(C[5]C[5]N[5]H) +TH4 H13A H(C[5]C[5]N[5]H) +TH4 H12 H(C[5]C[5]S[5]H) +TH4 H12A H(C[5]C[5]S[5]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -TH4 C5 C6 DOUBLE y 1.384 0.0100 1.384 0.0100 -TH4 C5 C4 SINGLE y 1.385 0.0100 1.385 0.0100 -TH4 C6 C1 SINGLE y 1.369 0.0108 1.369 0.0108 -TH4 C1 CL7 SINGLE n 1.744 0.0100 1.744 0.0100 -TH4 C1 N2 DOUBLE y 1.312 0.0100 1.312 0.0100 -TH4 N2 C3 SINGLE y 1.340 0.0100 1.340 0.0100 -TH4 C3 C4 DOUBLE y 1.384 0.0100 1.384 0.0100 -TH4 C4 C8 SINGLE n 1.507 0.0102 1.507 0.0102 -TH4 C8 N9 SINGLE n 1.455 0.0100 1.455 0.0100 -TH4 N9 C10 SINGLE n 1.333 0.0100 1.333 0.0100 -TH4 N9 C13 SINGLE n 1.455 0.0100 1.455 0.0100 -TH4 C13 C12 SINGLE n 1.517 0.0200 1.517 0.0200 -TH4 C12 S11 SINGLE n 1.817 0.0200 1.817 0.0200 -TH4 S11 C10 SINGLE n 1.734 0.0200 1.734 0.0200 -TH4 C10 N14 DOUBLE n 1.303 0.0200 1.303 0.0200 -TH4 N14 C15 SINGLE n 1.325 0.0100 1.325 0.0100 -TH4 C15 N16 TRIPLE n 1.149 0.0200 1.149 0.0200 -TH4 C5 H5 SINGLE n 1.082 0.0130 0.943 0.0173 -TH4 C6 H6 SINGLE n 1.082 0.0130 0.933 0.0113 -TH4 C3 H3 SINGLE n 1.082 0.0130 0.940 0.0200 -TH4 C8 H8 SINGLE n 1.089 0.0100 0.980 0.0167 -TH4 C8 H8A SINGLE n 1.089 0.0100 0.980 0.0167 -TH4 C13 H13 SINGLE n 1.089 0.0100 0.966 0.0100 -TH4 C13 H13A SINGLE n 1.089 0.0100 0.966 0.0100 -TH4 C12 H12 SINGLE n 1.089 0.0100 0.970 0.0100 -TH4 C12 H12A SINGLE n 1.089 0.0100 0.970 0.0100 +TH4 C5 C6 DOUBLE y 1.385 0.0119 1.385 0.0119 +TH4 C5 C4 SINGLE y 1.392 0.0159 1.392 0.0159 +TH4 C6 C1 SINGLE y 1.369 0.0107 1.369 0.0107 +TH4 C1 CL7 SINGLE n 1.743 0.0100 1.743 0.0100 +TH4 C1 N2 DOUBLE y 1.313 0.0106 1.313 0.0106 +TH4 N2 C3 SINGLE y 1.341 0.0100 1.341 0.0100 +TH4 C3 C4 DOUBLE y 1.385 0.0100 1.385 0.0100 +TH4 C4 C8 SINGLE n 1.510 0.0100 1.510 0.0100 +TH4 C8 N9 SINGLE n 1.452 0.0189 1.452 0.0189 +TH4 N9 C10 SINGLE n 1.329 0.0100 1.329 0.0100 +TH4 N9 C13 SINGLE n 1.456 0.0100 1.456 0.0100 +TH4 C13 C12 SINGLE n 1.503 0.0100 1.503 0.0100 +TH4 C12 S11 SINGLE n 1.800 0.0131 1.800 0.0131 +TH4 S11 C10 SINGLE n 1.744 0.0100 1.744 0.0100 +TH4 C10 N14 DOUBLE n 1.306 0.0100 1.306 0.0100 +TH4 N14 C15 SINGLE n 1.326 0.0100 1.326 0.0100 +TH4 C15 N16 TRIPLE n 1.151 0.0100 1.151 0.0100 +TH4 C5 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +TH4 C6 H6 SINGLE n 1.085 0.0150 0.933 0.0138 +TH4 C3 H3 SINGLE n 1.085 0.0150 0.947 0.0200 +TH4 C8 H8 SINGLE n 1.092 0.0100 0.980 0.0134 +TH4 C8 H8A SINGLE n 1.092 0.0100 0.980 0.0134 +TH4 C13 H13 SINGLE n 1.092 0.0100 0.975 0.0100 +TH4 C13 H13A SINGLE n 1.092 0.0100 0.975 0.0100 +TH4 C12 H12 SINGLE n 1.092 0.0100 0.972 0.0100 +TH4 C12 H12A SINGLE n 1.092 0.0100 0.972 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -89,49 +120,50 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -TH4 C6 C5 C4 120.016 1.50 -TH4 C6 C5 H5 120.043 1.50 -TH4 C4 C5 H5 119.941 1.50 -TH4 C5 C6 C1 117.158 1.50 -TH4 C5 C6 H6 121.430 1.50 -TH4 C1 C6 H6 121.413 1.50 -TH4 C6 C1 CL7 119.092 1.50 -TH4 C6 C1 N2 124.923 1.50 -TH4 CL7 C1 N2 115.985 1.50 -TH4 C1 N2 C3 117.156 1.50 -TH4 N2 C3 C4 124.055 1.50 -TH4 N2 C3 H3 117.855 1.50 -TH4 C4 C3 H3 118.091 1.50 -TH4 C5 C4 C3 116.692 1.50 -TH4 C5 C4 C8 122.175 1.50 -TH4 C3 C4 C8 121.133 1.50 -TH4 C4 C8 N9 113.376 1.50 -TH4 C4 C8 H8 109.027 1.50 -TH4 C4 C8 H8A 109.027 1.50 -TH4 N9 C8 H8 108.791 1.50 -TH4 N9 C8 H8A 108.791 1.50 -TH4 H8 C8 H8A 107.959 1.50 -TH4 C8 N9 C10 122.749 1.50 -TH4 C8 N9 C13 121.690 1.50 -TH4 C10 N9 C13 115.561 1.50 -TH4 N9 C13 C12 108.807 1.50 -TH4 N9 C13 H13 110.954 1.50 -TH4 N9 C13 H13A 110.954 1.50 -TH4 C12 C13 H13 110.176 1.50 -TH4 C12 C13 H13A 110.176 1.50 -TH4 H13 C13 H13A 108.761 1.50 -TH4 C13 C12 S11 106.724 2.64 -TH4 C13 C12 H12 110.367 1.50 -TH4 C13 C12 H12A 110.367 1.50 -TH4 S11 C12 H12 109.925 1.50 -TH4 S11 C12 H12A 109.925 1.50 -TH4 H12 C12 H12A 108.760 1.50 -TH4 C12 S11 C10 120.000 3.00 -TH4 N9 C10 S11 111.212 2.60 -TH4 N9 C10 N14 122.264 1.50 -TH4 S11 C10 N14 126.524 3.00 -TH4 C10 N14 C15 118.249 1.50 -TH4 N14 C15 N16 173.416 1.53 +TH4 C6 C5 C4 119.912 1.50 +TH4 C6 C5 H5 120.090 1.50 +TH4 C4 C5 H5 119.997 1.50 +TH4 C5 C6 C1 117.140 1.50 +TH4 C5 C6 H6 121.475 1.50 +TH4 C1 C6 H6 121.385 1.50 +TH4 C6 C1 CL7 119.087 1.50 +TH4 C6 C1 N2 124.943 1.50 +TH4 CL7 C1 N2 115.970 1.50 +TH4 C1 N2 C3 117.305 1.52 +TH4 N2 C3 C4 123.999 1.50 +TH4 N2 C3 H3 117.893 1.50 +TH4 C4 C3 H3 118.107 1.50 +TH4 C5 C4 C3 116.700 1.50 +TH4 C5 C4 C8 121.818 1.50 +TH4 C3 C4 C8 121.482 1.56 +TH4 C4 C8 N9 113.294 1.77 +TH4 C4 C8 H8 108.957 1.50 +TH4 C4 C8 H8A 108.957 1.50 +TH4 N9 C8 H8 109.159 1.50 +TH4 N9 C8 H8A 109.159 1.50 +TH4 H8 C8 H8A 107.948 1.50 +TH4 C8 N9 C10 121.626 1.50 +TH4 C8 N9 C13 122.050 3.00 +TH4 C10 N9 C13 116.324 1.50 +TH4 N9 C13 C12 108.546 1.77 +TH4 N9 C13 H13 109.854 1.50 +TH4 N9 C13 H13A 109.854 1.50 +TH4 C12 C13 H13 110.196 1.50 +TH4 C12 C13 H13A 110.196 1.50 +TH4 H13 C13 H13A 108.664 1.50 +TH4 C13 C12 S11 106.922 2.98 +TH4 C13 C12 H12 110.442 1.50 +TH4 C13 C12 H12A 110.442 1.50 +TH4 S11 C12 H12 110.213 1.50 +TH4 S11 C12 H12A 110.213 1.50 +TH4 H12 C12 H12A 108.823 3.00 +TH4 C12 S11 C10 91.918 1.50 +TH4 N9 C10 S11 112.144 1.50 +TH4 N9 C10 N14 121.908 1.50 +TH4 S11 C10 N14 125.949 1.50 +TH4 C10 N14 C15 118.263 1.50 +TH4 N14 C15 N16 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -142,64 +174,83 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -TH4 const_sp2_sp2_1 C4 C5 C6 C1 0.000 5.0 2 -TH4 const_19 C8 C4 C5 C6 180.000 10.0 2 -TH4 sp3_sp3_1 C13 C12 S11 C10 60.000 10.0 3 -TH4 sp2_sp2_6 N14 C10 S11 C12 180.000 5.0 2 -TH4 sp2_sp2_7 N9 C10 N14 C15 180.000 5.0 2 -TH4 other_tor_1 N16 C15 N14 C10 90.000 10.0 1 -TH4 const_sp2_sp2_7 CL7 C1 C6 C5 180.000 5.0 2 -TH4 const_10 CL7 C1 N2 C3 180.000 10.0 2 -TH4 const_11 C4 C3 N2 C1 0.000 10.0 2 -TH4 const_14 N2 C3 C4 C8 180.000 10.0 2 -TH4 sp2_sp3_2 C5 C4 C8 N9 -90.000 10.0 6 -TH4 sp2_sp3_8 C10 N9 C8 C4 -90.000 10.0 6 -TH4 sp2_sp2_4 N14 C10 N9 C8 0.000 5.0 2 -TH4 sp2_sp3_16 C8 N9 C13 C12 180.000 10.0 6 -TH4 sp3_sp3_4 S11 C12 C13 N9 -60.000 10.0 3 +TH4 const_0 C4 C5 C6 C1 0.000 0.0 1 +TH4 const_1 C8 C4 C5 C6 180.000 0.0 1 +TH4 sp2_sp3_1 C13 C12 S11 C10 60.000 20.0 3 +TH4 sp2_sp2_1 N14 C10 S11 C12 180.000 5.0 1 +TH4 sp2_sp2_2 N9 C10 N14 C15 180.000 5.0 2 +TH4 const_2 CL7 C1 C6 C5 180.000 0.0 1 +TH4 const_3 CL7 C1 N2 C3 180.000 0.0 1 +TH4 const_4 C4 C3 N2 C1 0.000 0.0 1 +TH4 const_5 N2 C3 C4 C8 180.000 0.0 1 +TH4 sp2_sp3_2 C5 C4 C8 N9 -90.000 20.0 6 +TH4 sp2_sp3_3 C10 N9 C8 C4 -90.000 20.0 6 +TH4 sp2_sp2_3 N14 C10 N9 C8 0.000 5.0 1 +TH4 sp2_sp3_4 C8 N9 C13 C12 180.000 20.0 6 +TH4 sp3_sp3_1 S11 C12 C13 N9 -60.000 10.0 3 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -TH4 plan-1 C1 0.020 -TH4 plan-1 C3 0.020 -TH4 plan-1 C4 0.020 -TH4 plan-1 C5 0.020 -TH4 plan-1 C6 0.020 -TH4 plan-1 C8 0.020 -TH4 plan-1 CL7 0.020 -TH4 plan-1 H3 0.020 -TH4 plan-1 H5 0.020 -TH4 plan-1 H6 0.020 -TH4 plan-1 N2 0.020 -TH4 plan-2 C10 0.020 -TH4 plan-2 C13 0.020 -TH4 plan-2 C8 0.020 -TH4 plan-2 N9 0.020 -TH4 plan-3 C10 0.020 -TH4 plan-3 N14 0.020 -TH4 plan-3 N9 0.020 -TH4 plan-3 S11 0.020 +TH4 plan-1 C1 0.020 +TH4 plan-1 C3 0.020 +TH4 plan-1 C4 0.020 +TH4 plan-1 C5 0.020 +TH4 plan-1 C6 0.020 +TH4 plan-1 C8 0.020 +TH4 plan-1 CL7 0.020 +TH4 plan-1 H3 0.020 +TH4 plan-1 H5 0.020 +TH4 plan-1 H6 0.020 +TH4 plan-1 N2 0.020 +TH4 plan-2 C10 0.020 +TH4 plan-2 C13 0.020 +TH4 plan-2 C8 0.020 +TH4 plan-2 N9 0.020 +TH4 plan-3 C10 0.020 +TH4 plan-3 N14 0.020 +TH4 plan-3 N9 0.020 +TH4 plan-3 S11 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +TH4 ring-1 C5 YES +TH4 ring-1 C6 YES +TH4 ring-1 C1 YES +TH4 ring-1 N2 YES +TH4 ring-1 C3 YES +TH4 ring-1 C4 YES +TH4 ring-2 N9 NO +TH4 ring-2 C13 NO +TH4 ring-2 C12 NO +TH4 ring-2 S11 NO +TH4 ring-2 C10 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -TH4 SMILES ACDLabs 10.04 Clc1ncc(cc1)CN2C(=N\C#N)\SCC2 -TH4 SMILES_CANONICAL CACTVS 3.341 Clc1ccc(CN2CCSC2=NC#N)cn1 -TH4 SMILES CACTVS 3.341 Clc1ccc(CN2CCSC2=NC#N)cn1 -TH4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ncc1CN\2CCS/C2=N\C#N)Cl -TH4 SMILES "OpenEye OEToolkits" 1.5.0 c1cc(ncc1CN2CCSC2=NC#N)Cl -TH4 InChI InChI 1.03 InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10- -TH4 InChIKey InChI 1.03 HOKKPVIRMVDYPB-UVTDQMKNSA-N +TH4 SMILES ACDLabs 10.04 "Clc1ncc(cc1)CN2C(=N\C#N)\SCC2" +TH4 SMILES_CANONICAL CACTVS 3.341 "Clc1ccc(CN2CCSC2=NC#N)cn1" +TH4 SMILES CACTVS 3.341 "Clc1ccc(CN2CCSC2=NC#N)cn1" +TH4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ncc1CN\2CCS/C2=N\C#N)Cl" +TH4 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ncc1CN2CCSC2=NC#N)Cl" +TH4 InChI InChI 1.03 "InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10-" +TH4 InChIKey InChI 1.03 HOKKPVIRMVDYPB-UVTDQMKNSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -TH4 acedrg 243 "dictionary generator" -TH4 acedrg_database 11 "data source" -TH4 rdkit 2017.03.2 "Chemoinformatics tool" -TH4 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TH4 acedrg 326 "dictionary generator" +TH4 acedrg_database 12 "data source" +TH4 rdkit 2023.03.3 "Chemoinformatics tool" +TH4 servalcat 0.4.120 'optimization tool' diff --git a/t/TI9.cif b/t/TI9.cif index 56ea3f15f..9fe4ea38b 100644 --- a/t/TI9.cif +++ b/t/TI9.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,80 +7,112 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -TI9 TI9 3-[(2S)-pyrrolidin-2-ylethynyl]pyridine NON-POLYMER 25 13 . -# +TI9 TI9 "3-[(2S)-pyrrolidin-2-ylethynyl]pyridine" NON-POLYMER 25 13 . + data_comp_TI9 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -TI9 C13 C CH2 0 17.520 13.361 54.881 -TI9 C12 C CH2 0 18.495 12.236 55.127 -TI9 C11 C CH2 0 19.616 12.889 55.920 -TI9 N10 N NT1 0 18.965 13.987 56.641 -TI9 C9 C CH1 0 17.577 14.152 56.183 -TI9 C8 C CSP 0 16.599 13.667 57.174 -TI9 C7 C CSP 0 15.821 13.349 58.023 -TI9 C5 C CR6 0 14.836 13.004 59.001 -TI9 C6 C CR16 0 14.385 13.931 59.937 -TI9 C1 C CR16 0 13.431 13.553 60.866 -TI9 C4 C CR16 0 14.285 11.725 59.061 -TI9 N3 N NRD6 0 13.364 11.346 59.953 -TI9 C2 C CR16 0 12.952 12.262 60.838 -TI9 H131 H H 0 17.803 13.912 54.117 -TI9 H132 H H 0 16.616 13.015 54.710 -TI9 H121 H H 0 18.076 11.515 55.643 -TI9 H122 H H 0 18.831 11.870 54.282 -TI9 H112 H H 0 20.318 13.231 55.319 -TI9 H111 H H 0 20.022 12.248 56.549 -TI9 HN10 H H 0 19.484 14.702 56.528 -TI9 H14 H H 0 17.388 15.104 55.986 -TI9 H6 H H 0 14.726 14.809 59.939 -TI9 H1 H H 0 13.115 14.168 61.507 -TI9 H4 H H 0 14.582 11.088 58.433 -TI9 H2 H H 0 12.303 12.007 61.472 +TI9 C13 C1 C CH2 0 -2.271 -1.187 0.648 +TI9 C12 C2 C CH2 0 -3.701 -1.072 0.189 +TI9 C11 C3 C CH2 0 -3.727 0.076 -0.775 +TI9 N10 N1 N N31 0 -2.453 0.786 -0.617 +TI9 C9 C4 C CH1 0 -1.756 0.248 0.557 +TI9 C8 C5 C CSP 0 -0.294 0.302 0.376 +TI9 C7 C6 C CSP 0 0.891 0.345 0.225 +TI9 C5 C7 C CR6 0 2.309 0.397 0.042 +TI9 C6 C8 C CR16 0 3.091 -0.752 0.027 +TI9 C1 C9 C CR16 0 4.454 -0.640 -0.154 +TI9 C4 C10 C CR16 0 2.965 1.613 -0.129 +TI9 N3 N2 N N20 0 4.281 1.735 -0.305 +TI9 C2 C11 C CR16 0 5.003 0.610 -0.314 +TI9 H131 H131 H H 0 -1.762 -1.782 0.062 +TI9 H132 H132 H H 0 -2.222 -1.521 1.565 +TI9 H121 H121 H H 0 -4.296 -0.899 0.948 +TI9 H122 H122 H H 0 -3.989 -1.898 -0.251 +TI9 H112 H112 H H 0 -4.470 0.667 -0.579 +TI9 H111 H111 H H 0 -3.824 -0.247 -1.685 +TI9 HN10 HN10 H H 0 -1.991 0.781 -1.367 +TI9 H14 H14 H H 0 -2.005 0.742 1.363 +TI9 H6 H6 H H 0 2.694 -1.599 0.138 +TI9 H1 H1 H H 0 5.000 -1.410 -0.167 +TI9 H4 H4 H H 0 2.446 2.402 -0.121 +TI9 H2 H2 H H 0 5.934 0.681 -0.437 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +TI9 C13 C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{3|H<1>} +TI9 C12 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<2>,2|H<1>} +TI9 C11 C[5](C[5]C[5]HH)(N[5]C[5]H)(H)2{1|C<2>,3|H<1>} +TI9 N10 N[5](C[5]C[5]CH)(C[5]C[5]HH)(H){4|H<1>} +TI9 C9 C[5](C[5]C[5]HH)(N[5]C[5]H)(CC)(H){4|H<1>} +TI9 C8 C(C[5]C[5]N[5]H)(CC[6a]) +TI9 C7 C(C[6a]C[6a]2)(CC[5]) +TI9 C5 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CC){1|C<3>,1|H<1>} +TI9 C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|N<2>,2|H<1>} +TI9 C1 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<2>,1|C<3>} +TI9 C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +TI9 N3 N[6a](C[6a]C[6a]H)2{1|C<2>,1|C<3>,1|H<1>} +TI9 C2 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +TI9 H131 H(C[5]C[5]2H) +TI9 H132 H(C[5]C[5]2H) +TI9 H121 H(C[5]C[5]2H) +TI9 H122 H(C[5]C[5]2H) +TI9 H112 H(C[5]C[5]N[5]H) +TI9 H111 H(C[5]C[5]N[5]H) +TI9 HN10 H(N[5]C[5]2) +TI9 H14 H(C[5]C[5]N[5]C) +TI9 H6 H(C[6a]C[6a]2) +TI9 H1 H(C[6a]C[6a]2) +TI9 H4 H(C[6a]C[6a]N[6a]) +TI9 H2 H(C[6a]C[6a]N[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -TI9 C13 C12 SINGLE n 1.511 0.0200 1.511 0.0200 -TI9 C13 C9 SINGLE n 1.523 0.0107 1.523 0.0107 -TI9 C12 C11 SINGLE n 1.522 0.0136 1.522 0.0136 -TI9 N10 C9 SINGLE n 1.468 0.0152 1.468 0.0152 -TI9 C9 C8 SINGLE n 1.474 0.0100 1.474 0.0100 -TI9 C11 N10 SINGLE n 1.466 0.0119 1.466 0.0119 -TI9 C8 C7 TRIPLE n 1.195 0.0100 1.195 0.0100 -TI9 C7 C5 SINGLE n 1.430 0.0185 1.430 0.0185 -TI9 C5 C4 SINGLE y 1.390 0.0100 1.390 0.0100 -TI9 C5 C6 DOUBLE y 1.388 0.0100 1.388 0.0100 -TI9 C4 N3 DOUBLE y 1.333 0.0100 1.333 0.0100 -TI9 C6 C1 SINGLE y 1.379 0.0100 1.379 0.0100 -TI9 N3 C2 SINGLE y 1.335 0.0100 1.335 0.0100 -TI9 C1 C2 DOUBLE y 1.373 0.0107 1.373 0.0107 -TI9 C13 H131 SINGLE n 1.089 0.0100 0.983 0.0137 -TI9 C13 H132 SINGLE n 1.089 0.0100 0.983 0.0137 -TI9 C12 H121 SINGLE n 1.089 0.0100 0.980 0.0169 -TI9 C12 H122 SINGLE n 1.089 0.0100 0.980 0.0169 -TI9 C11 H112 SINGLE n 1.089 0.0100 0.985 0.0100 -TI9 C11 H111 SINGLE n 1.089 0.0100 0.985 0.0100 -TI9 N10 HN10 SINGLE n 1.036 0.0160 0.890 0.0200 -TI9 C9 H14 SINGLE n 1.089 0.0100 0.991 0.0142 -TI9 C6 H6 SINGLE n 1.082 0.0130 0.942 0.0155 -TI9 C1 H1 SINGLE n 1.082 0.0130 0.943 0.0100 -TI9 C4 H4 SINGLE n 1.082 0.0130 0.943 0.0200 -TI9 C2 H2 SINGLE n 1.082 0.0130 0.942 0.0166 +TI9 C13 C12 SINGLE n 1.502 0.0200 1.502 0.0200 +TI9 C13 C9 SINGLE n 1.525 0.0127 1.525 0.0127 +TI9 C12 C11 SINGLE n 1.497 0.0200 1.497 0.0200 +TI9 N10 C9 SINGLE n 1.465 0.0161 1.465 0.0161 +TI9 C9 C8 SINGLE n 1.474 0.0100 1.474 0.0100 +TI9 C11 N10 SINGLE n 1.466 0.0183 1.466 0.0183 +TI9 C8 C7 TRIPLE n 1.195 0.0153 1.195 0.0153 +TI9 C7 C5 SINGLE n 1.431 0.0117 1.431 0.0117 +TI9 C5 C4 SINGLE y 1.393 0.0109 1.393 0.0109 +TI9 C5 C6 DOUBLE y 1.389 0.0100 1.389 0.0100 +TI9 C4 N3 DOUBLE y 1.333 0.0115 1.333 0.0115 +TI9 C6 C1 SINGLE y 1.379 0.0100 1.379 0.0100 +TI9 N3 C2 SINGLE y 1.337 0.0121 1.337 0.0121 +TI9 C1 C2 DOUBLE y 1.375 0.0142 1.375 0.0142 +TI9 C13 H131 SINGLE n 1.092 0.0100 0.978 0.0165 +TI9 C13 H132 SINGLE n 1.092 0.0100 0.978 0.0165 +TI9 C12 H121 SINGLE n 1.092 0.0100 0.979 0.0200 +TI9 C12 H122 SINGLE n 1.092 0.0100 0.979 0.0200 +TI9 C11 H112 SINGLE n 1.092 0.0100 0.970 0.0200 +TI9 C11 H111 SINGLE n 1.092 0.0100 0.970 0.0200 +TI9 N10 HN10 SINGLE n 1.018 0.0520 0.879 0.0200 +TI9 C9 H14 SINGLE n 1.092 0.0100 0.977 0.0100 +TI9 C6 H6 SINGLE n 1.085 0.0150 0.942 0.0170 +TI9 C1 H1 SINGLE n 1.085 0.0150 0.944 0.0182 +TI9 C4 H4 SINGLE n 1.085 0.0150 0.944 0.0200 +TI9 C2 H2 SINGLE n 1.085 0.0150 0.942 0.0182 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -89,51 +120,52 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -TI9 C12 C13 C9 102.527 1.50 -TI9 C12 C13 H131 110.886 1.50 -TI9 C12 C13 H132 110.886 1.50 -TI9 C9 C13 H131 111.011 1.50 -TI9 C9 C13 H132 111.011 1.50 -TI9 H131 C13 H132 108.922 1.50 -TI9 C13 C12 C11 104.503 1.95 -TI9 C13 C12 H121 110.864 1.50 -TI9 C13 C12 H122 110.864 1.50 -TI9 C11 C12 H121 110.804 1.50 -TI9 C11 C12 H122 110.804 1.50 -TI9 H121 C12 H122 108.899 1.50 -TI9 C12 C11 N10 105.071 2.33 -TI9 C12 C11 H112 110.867 1.50 -TI9 C12 C11 H111 110.867 1.50 -TI9 N10 C11 H112 110.738 1.50 -TI9 N10 C11 H111 110.738 1.50 -TI9 H112 C11 H111 108.731 1.50 -TI9 C9 N10 C11 109.056 3.00 -TI9 C9 N10 HN10 114.884 3.00 -TI9 C11 N10 HN10 106.136 2.25 -TI9 C13 C9 N10 103.104 2.01 -TI9 C13 C9 C8 111.690 2.21 -TI9 C13 C9 H14 108.819 1.50 -TI9 N10 C9 C8 112.395 3.00 -TI9 N10 C9 H14 110.535 1.50 -TI9 C8 C9 H14 108.916 2.10 -TI9 C9 C8 C7 175.946 2.62 -TI9 C8 C7 C5 176.836 2.09 -TI9 C7 C5 C4 121.500 1.50 -TI9 C7 C5 C6 121.393 1.50 -TI9 C4 C5 C6 117.106 1.50 -TI9 C5 C6 C1 119.154 1.50 -TI9 C5 C6 H6 120.474 1.50 -TI9 C1 C6 H6 120.372 1.50 -TI9 C6 C1 C2 118.740 1.50 -TI9 C6 C1 H1 120.636 1.50 -TI9 C2 C1 H1 120.624 1.50 -TI9 C5 C4 N3 124.257 1.50 -TI9 C5 C4 H4 117.805 1.50 -TI9 N3 C4 H4 117.944 1.50 -TI9 C4 N3 C2 117.239 1.50 -TI9 N3 C2 C1 123.499 1.50 -TI9 N3 C2 H2 118.023 1.50 -TI9 C1 C2 H2 118.478 1.50 +TI9 C12 C13 C9 102.741 1.50 +TI9 C12 C13 H131 110.891 1.59 +TI9 C12 C13 H132 110.891 1.59 +TI9 C9 C13 H131 111.005 1.50 +TI9 C9 C13 H132 111.005 1.50 +TI9 H131 C13 H132 108.880 2.25 +TI9 C13 C12 C11 104.486 3.00 +TI9 C13 C12 H121 110.897 1.50 +TI9 C13 C12 H122 110.897 1.50 +TI9 C11 C12 H121 110.795 1.50 +TI9 C11 C12 H122 110.795 1.50 +TI9 H121 C12 H122 108.871 1.50 +TI9 C12 C11 N10 105.453 3.00 +TI9 C12 C11 H112 110.755 1.50 +TI9 C12 C11 H111 110.755 1.50 +TI9 N10 C11 H112 110.682 1.50 +TI9 N10 C11 H111 110.682 1.50 +TI9 H112 C11 H111 108.734 1.82 +TI9 C9 N10 C11 108.354 3.00 +TI9 C9 N10 HN10 114.363 3.00 +TI9 C11 N10 HN10 111.803 3.00 +TI9 C13 C9 N10 103.539 3.00 +TI9 C13 C9 C8 111.454 3.00 +TI9 C13 C9 H14 109.651 1.50 +TI9 N10 C9 C8 110.487 1.50 +TI9 N10 C9 H14 110.462 1.67 +TI9 C8 C9 H14 109.578 1.50 +TI9 C9 C8 C7 180.000 3.00 +TI9 C8 C7 C5 180.000 3.00 +TI9 C7 C5 C4 120.928 1.50 +TI9 C7 C5 C6 121.937 1.50 +TI9 C4 C5 C6 117.135 1.50 +TI9 C5 C6 C1 119.293 1.50 +TI9 C5 C6 H6 120.363 1.50 +TI9 C1 C6 H6 120.343 1.50 +TI9 C6 C1 C2 118.823 1.50 +TI9 C6 C1 H1 120.604 1.50 +TI9 C2 C1 H1 120.573 1.50 +TI9 C5 C4 N3 124.193 1.50 +TI9 C5 C4 H4 117.949 1.50 +TI9 N3 C4 H4 117.858 1.50 +TI9 C4 N3 C2 117.328 1.50 +TI9 N3 C2 C1 123.228 2.84 +TI9 N3 C2 H2 118.172 1.50 +TI9 C1 C2 H2 118.600 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -144,19 +176,18 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -TI9 sp3_sp3_1 C11 C12 C13 C9 60.000 10.0 3 -TI9 sp3_sp3_32 C12 C13 C9 C8 -60.000 10.0 3 -TI9 const_sp2_sp2_5 C5 C4 N3 C2 0.000 5.0 2 -TI9 const_sp2_sp2_7 C1 C2 N3 C4 0.000 5.0 2 -TI9 sp3_sp3_10 N10 C11 C12 C13 -60.000 10.0 3 -TI9 sp3_sp3_19 C12 C11 N10 C9 60.000 10.0 3 -TI9 sp3_sp3_27 C8 C9 N10 C11 180.000 10.0 3 -TI9 other_tor_1 C5 C7 C8 C9 180.000 10.0 1 -TI9 other_tor_2 C8 C7 C5 C4 90.000 10.0 1 -TI9 const_sp2_sp2_2 N3 C4 C5 C7 180.000 5.0 2 -TI9 const_19 C7 C5 C6 C1 180.000 10.0 2 -TI9 const_13 C2 C1 C6 C5 0.000 10.0 2 -TI9 const_sp2_sp2_9 C6 C1 C2 N3 0.000 5.0 2 +TI9 sp3_sp3_1 C11 C12 C13 C9 60.000 10.0 3 +TI9 sp3_sp3_2 C12 C13 C9 C8 -60.000 10.0 3 +TI9 const_0 C5 C4 N3 C2 0.000 0.0 1 +TI9 const_1 C1 C2 N3 C4 0.000 0.0 1 +TI9 sp3_sp3_3 N10 C11 C12 C13 -60.000 10.0 3 +TI9 sp3_sp3_4 C12 C11 N10 C9 60.000 10.0 3 +TI9 sp3_sp3_5 C8 C9 N10 C11 180.000 10.0 3 +TI9 const_2 N3 C4 C5 C7 180.000 0.0 1 +TI9 const_3 C7 C5 C6 C1 180.000 0.0 1 +TI9 const_4 C2 C1 C6 C5 0.000 0.0 1 +TI9 const_5 C6 C1 C2 N3 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -165,43 +196,63 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -TI9 chir_1 C9 N10 C8 C13 positive -TI9 chir_2 N10 C9 C11 HN10 both +TI9 chir_1 C9 N10 C8 C13 positive +TI9 chir_2 N10 C9 C11 HN10 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -TI9 plan-1 C1 0.020 -TI9 plan-1 C2 0.020 -TI9 plan-1 C4 0.020 -TI9 plan-1 C5 0.020 -TI9 plan-1 C6 0.020 -TI9 plan-1 C7 0.020 -TI9 plan-1 H1 0.020 -TI9 plan-1 H2 0.020 -TI9 plan-1 H4 0.020 -TI9 plan-1 H6 0.020 -TI9 plan-1 N3 0.020 +TI9 plan-1 C1 0.020 +TI9 plan-1 C2 0.020 +TI9 plan-1 C4 0.020 +TI9 plan-1 C5 0.020 +TI9 plan-1 C6 0.020 +TI9 plan-1 C7 0.020 +TI9 plan-1 H1 0.020 +TI9 plan-1 H2 0.020 +TI9 plan-1 H4 0.020 +TI9 plan-1 H6 0.020 +TI9 plan-1 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +TI9 ring-1 C13 NO +TI9 ring-1 C12 NO +TI9 ring-1 C11 NO +TI9 ring-1 N10 NO +TI9 ring-1 C9 NO +TI9 ring-2 C5 YES +TI9 ring-2 C6 YES +TI9 ring-2 C1 YES +TI9 ring-2 C4 YES +TI9 ring-2 N3 YES +TI9 ring-2 C2 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -TI9 SMILES ACDLabs 12.01 C1CCNC1C#Cc2cnccc2 -TI9 InChI InChI 1.03 InChI=1S/C11H12N2/c1-3-10(9-12-7-1)5-6-11-4-2-8-13-11/h1,3,7,9,11,13H,2,4,8H2/t11-/m0/s1 -TI9 InChIKey InChI 1.03 YOOCTKCKTOXZCT-NSHDSACASA-N -TI9 SMILES_CANONICAL CACTVS 3.385 C1CN[C@@H](C1)C#Cc2cccnc2 -TI9 SMILES CACTVS 3.385 C1CN[CH](C1)C#Cc2cccnc2 -TI9 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cc(cnc1)C#C[C@@H]2CCCN2 -TI9 SMILES "OpenEye OEToolkits" 1.9.2 c1cc(cnc1)C#CC2CCCN2 +TI9 SMILES ACDLabs 12.01 C1CCNC1C#Cc2cnccc2 +TI9 InChI InChI 1.03 "InChI=1S/C11H12N2/c1-3-10(9-12-7-1)5-6-11-4-2-8-13-11/h1,3,7,9,11,13H,2,4,8H2/t11-/m0/s1" +TI9 InChIKey InChI 1.03 YOOCTKCKTOXZCT-NSHDSACASA-N +TI9 SMILES_CANONICAL CACTVS 3.385 "C1CN[C@@H](C1)C#Cc2cccnc2" +TI9 SMILES CACTVS 3.385 "C1CN[CH](C1)C#Cc2cccnc2" +TI9 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cnc1)C#C[C@@H]2CCCN2" +TI9 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cnc1)C#CC2CCCN2" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -TI9 acedrg 243 "dictionary generator" -TI9 acedrg_database 11 "data source" -TI9 rdkit 2017.03.2 "Chemoinformatics tool" -TI9 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TI9 acedrg 326 "dictionary generator" +TI9 acedrg_database 12 "data source" +TI9 rdkit 2023.03.3 "Chemoinformatics tool" +TI9 servalcat 0.4.120 'optimization tool' diff --git a/t/TJF.cif b/t/TJF.cif index f9536a4b7..1985552d5 100644 --- a/t/TJF.cif +++ b/t/TJF.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,136 +7,195 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -TJF TJF 4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-{[3-(morpholin-4-ylcarbonyl)phenyl]amino}pyrimidine-5-carbonitrile NON-POLYMER 52 31 . -# +TJF TJF "4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-{[3-(morpholin-4-ylcarbonyl)phenyl]amino}pyrimidine-5-carbonitrile" NON-POLYMER 52 31 . + data_comp_TJF -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -TJF C01 C CH3 0 37.959 -16.882 37.940 -TJF N02 N NH1 0 36.934 -15.870 37.758 -TJF C03 C CR5 0 36.345 -15.547 36.514 -TJF N04 N NRD5 0 35.295 -14.717 36.386 -TJF C05 C CR5 0 34.879 -14.538 35.085 -TJF C06 C CH3 0 33.722 -13.641 34.801 -TJF C07 C CR5 0 35.627 -15.240 34.176 -TJF C08 C CR6 0 35.546 -15.355 32.714 -TJF N09 N NRD6 0 35.275 -16.572 32.196 -TJF C10 C CR6 0 35.200 -16.719 30.855 -TJF C11 C CR6 0 34.159 -21.461 31.443 -TJF N11 N NH1 0 34.928 -17.968 30.355 -TJF C12 C CR6 0 35.043 -19.239 30.971 -TJF C13 C CR16 0 36.174 -19.544 31.725 -TJF C14 C CR16 0 36.291 -20.776 32.338 -TJF C15 C CR16 0 35.288 -21.726 32.213 -TJF C19 C CH2 0 35.176 -25.339 31.345 -TJF O19 O O2 0 34.270 -26.379 31.706 -TJF C20 C CH2 0 34.539 -24.337 30.407 -TJF N21 N NT 0 33.319 -23.778 31.013 -TJF C22 C C 0 33.054 -22.475 31.317 -TJF O24 O O 0 31.910 -22.099 31.569 -TJF C25 C CH2 0 32.397 -24.858 31.401 -TJF C26 C CH2 0 33.101 -25.836 32.314 -TJF C27 C CR16 0 34.030 -20.203 30.838 -TJF N28 N NRD6 0 35.375 -15.708 29.970 -TJF C29 C CR16 0 35.641 -14.498 30.473 -TJF C30 C CR6 0 35.739 -14.266 31.846 -TJF C31 C CSP 0 36.028 -12.933 32.299 -TJF N32 N NSP 0 36.336 -11.889 32.670 -TJF S33 S S2 0 36.802 -16.089 34.997 -TJF H01 H H 0 38.252 -17.266 37.105 -TJF H01A H H 0 37.620 -17.597 38.499 -TJF H01B H H 0 38.729 -16.494 38.380 -TJF HN02 H H 0 36.659 -15.431 38.463 -TJF H06 H H 0 33.526 -13.650 33.852 -TJF H06A H H 0 33.938 -12.737 35.076 -TJF H06B H H 0 32.945 -13.949 35.292 -TJF HN11 H H 0 34.634 -17.978 29.530 -TJF H13 H H 0 36.859 -18.903 31.822 -TJF H14 H H 0 37.057 -20.971 32.845 -TJF H15 H H 0 35.385 -22.564 32.628 -TJF H19 H H 0 35.479 -24.880 32.156 -TJF H19A H H 0 35.960 -25.735 30.910 -TJF H20 H H 0 34.305 -24.784 29.569 -TJF H20A H H 0 35.177 -23.627 30.200 -TJF H25 H H 0 32.089 -25.326 30.599 -TJF H25A H H 0 31.614 -24.495 31.860 -TJF H26 H H 0 33.351 -25.381 33.146 -TJF H26A H H 0 32.488 -26.566 32.540 -TJF H27 H H 0 33.268 -19.997 30.329 -TJF H29 H H 0 35.768 -13.776 29.880 +TJF C01 C01 C CH3 0 37.986 -17.040 37.685 +TJF N02 N02 N NH1 0 37.036 -15.953 37.558 +TJF C03 C03 C CR5 0 36.431 -15.537 36.415 +TJF N04 N04 N N20 0 35.562 -14.533 36.384 +TJF C05 C05 C CR5 0 35.102 -14.270 35.108 +TJF C06 C06 C CH3 0 34.078 -13.176 35.013 +TJF C07 C07 C CR5 0 35.530 -15.135 34.124 +TJF C08 C08 C CR6 0 35.360 -15.211 32.679 +TJF N09 N09 N N20 0 35.214 -16.476 32.237 +TJF C10 C10 C CR6 0 35.057 -16.679 30.926 +TJF C11 C11 C CR6 0 34.201 -21.551 31.193 +TJF N11 N11 N NH1 0 34.835 -17.959 30.473 +TJF C12 C12 C CR6 0 34.989 -19.248 31.051 +TJF C13 C13 C CR16 0 35.890 -19.504 32.083 +TJF C14 C14 C CR16 0 35.979 -20.767 32.624 +TJF C15 C15 C CR16 0 35.151 -21.783 32.184 +TJF C19 C19 C CH2 0 35.189 -25.507 31.603 +TJF O19 O19 O O2 0 34.137 -26.409 31.964 +TJF C20 C20 C CH2 0 34.800 -24.606 30.447 +TJF N21 N21 N NH0 0 33.513 -23.934 30.718 +TJF C22 C22 C C 0 33.251 -22.598 30.647 +TJF O24 O24 O O 0 32.177 -22.189 30.195 +TJF C25 C25 C CH2 0 32.440 -24.867 31.118 +TJF C26 C26 C CH2 0 32.905 -25.745 32.262 +TJF C27 C27 C CR16 0 34.135 -20.269 30.635 +TJF N28 N28 N N20 0 35.136 -15.730 29.971 +TJF C29 C29 C CR16 0 35.351 -14.494 30.387 +TJF C30 C30 C CR6 0 35.495 -14.178 31.735 +TJF C31 C31 C CSP 0 35.737 -12.812 32.106 +TJF N32 N32 N NSP 0 35.934 -11.724 32.396 +TJF S33 S33 S S2 0 36.683 -16.228 34.841 +TJF H01 H01 H H 0 38.311 -17.310 36.818 +TJF H01A H01A H H 0 37.559 -17.794 38.116 +TJF H01B H01B H H 0 38.737 -16.751 38.224 +TJF HN02 HN02 H H 0 36.842 -15.538 38.280 +TJF H06 H06 H H 0 33.863 -13.007 34.085 +TJF H06A H06A H H 0 34.429 -12.368 35.416 +TJF H06B H06B H H 0 33.274 -13.446 35.482 +TJF HN11 HN11 H H 0 34.543 -17.975 29.644 +TJF H13 H13 H H 0 36.473 -18.827 32.376 +TJF H14 H14 H H 0 36.608 -20.938 33.304 +TJF H15 H15 H H 0 35.213 -22.628 32.585 +TJF H19 H19 H H 0 35.977 -26.028 31.348 +TJF H19A H19A H H 0 35.430 -24.958 32.379 +TJF H20 H20 H H 0 34.723 -25.143 29.629 +TJF H20A H20A H H 0 35.502 -23.939 30.300 +TJF H25 H25 H H 0 32.190 -25.430 30.353 +TJF H25A H25A H H 0 31.643 -24.369 31.400 +TJF H26 H26 H H 0 33.012 -25.198 33.069 +TJF H26A H26A H H 0 32.218 -26.419 32.445 +TJF H27 H27 H H 0 33.513 -20.082 29.956 +TJF H29 H29 H H 0 35.409 -13.805 29.747 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +TJF C01 C(NC[5a]H)(H)3 +TJF N02 N(C[5a]N[5a]S[5a])(CH3)(H) +TJF C03 C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|C<4>} +TJF N04 N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<3>} +TJF C05 C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CH3){1|C<3>,1|N<2>,1|N<3>} +TJF C06 C(C[5a]C[5a]N[5a])(H)3 +TJF C07 C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]C)(S[5a]C[5a]){1|C<2>,1|N<3>,2|C<3>} +TJF C08 C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]C)(N[6a]C[6a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>,2|N<2>} +TJF N09 N[6a](C[6a]C[5a]C[6a])(C[6a]N[6a]N){1|C<2>,1|S<2>,2|C<3>} +TJF C10 C[6a](N[6a]C[6a])2(NC[6a]H){1|H<1>,2|C<3>} +TJF C11 C[6a](C[6a]C[6a]H)2(CN[6]O){1|C<3>,1|H<1>,1|N<3>} +TJF N11 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +TJF C12 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|H<1>,2|C<3>} +TJF C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +TJF C14 C[6a](C[6a]C[6a]H)2(H){1|N<3>,2|C<3>} +TJF C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +TJF C19 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +TJF O19 O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +TJF C20 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +TJF N21 N[6](C[6]C[6]HH)2(CC[6a]O){1|O<2>,4|H<1>} +TJF C22 C(C[6a]C[6a]2)(N[6]C[6]2)(O) +TJF O24 O(CC[6a]N[6]) +TJF C25 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +TJF C26 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +TJF C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +TJF N28 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){1|C<2>,1|C<3>} +TJF C29 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,1|N<2>,1|N<3>} +TJF C30 C[6a](C[6a]C[5a]N[6a])(C[6a]N[6a]H)(CN){1|S<2>,2|C<3>} +TJF C31 C(C[6a]C[6a]2)(N) +TJF N32 N(CC[6a]) +TJF S33 S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N){1|C<3>,1|C<4>,1|N<2>} +TJF H01 H(CHHN) +TJF H01A H(CHHN) +TJF H01B H(CHHN) +TJF HN02 H(NC[5a]C) +TJF H06 H(CC[5a]HH) +TJF H06A H(CC[5a]HH) +TJF H06B H(CC[5a]HH) +TJF HN11 H(NC[6a]2) +TJF H13 H(C[6a]C[6a]2) +TJF H14 H(C[6a]C[6a]2) +TJF H15 H(C[6a]C[6a]2) +TJF H19 H(C[6]C[6]O[6]H) +TJF H19A H(C[6]C[6]O[6]H) +TJF H20 H(C[6]C[6]N[6]H) +TJF H20A H(C[6]C[6]N[6]H) +TJF H25 H(C[6]C[6]N[6]H) +TJF H25A H(C[6]C[6]N[6]H) +TJF H26 H(C[6]C[6]O[6]H) +TJF H26A H(C[6]C[6]O[6]H) +TJF H27 H(C[6a]C[6a]2) +TJF H29 H(C[6a]C[6a]N[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -TJF C01 N02 SINGLE n 1.450 0.0100 1.450 0.0100 -TJF N02 C03 SINGLE n 1.402 0.0200 1.402 0.0200 -TJF C03 N04 DOUBLE y 1.335 0.0145 1.335 0.0145 -TJF C03 S33 SINGLE y 1.695 0.0200 1.695 0.0200 -TJF N04 C05 SINGLE y 1.339 0.0200 1.339 0.0200 -TJF C05 C06 SINGLE n 1.491 0.0100 1.491 0.0100 -TJF C05 C07 DOUBLE y 1.358 0.0182 1.358 0.0182 -TJF C07 C08 SINGLE n 1.467 0.0108 1.467 0.0108 -TJF C07 S33 SINGLE y 1.695 0.0200 1.695 0.0200 -TJF C08 N09 DOUBLE y 1.344 0.0127 1.344 0.0127 -TJF C08 C30 SINGLE y 1.402 0.0100 1.402 0.0100 -TJF N09 C10 SINGLE y 1.342 0.0113 1.342 0.0113 -TJF C10 N11 SINGLE n 1.368 0.0100 1.368 0.0100 -TJF C10 N28 DOUBLE y 1.348 0.0100 1.348 0.0100 -TJF C11 C15 SINGLE y 1.388 0.0100 1.388 0.0100 -TJF C11 C22 SINGLE n 1.502 0.0100 1.502 0.0100 -TJF C11 C27 DOUBLE y 1.396 0.0100 1.396 0.0100 -TJF N11 C12 SINGLE n 1.413 0.0102 1.413 0.0102 -TJF C12 C13 DOUBLE y 1.389 0.0100 1.389 0.0100 -TJF C12 C27 SINGLE y 1.397 0.0117 1.397 0.0117 -TJF C13 C14 SINGLE y 1.379 0.0100 1.379 0.0100 -TJF C14 C15 DOUBLE y 1.384 0.0100 1.384 0.0100 -TJF C19 O19 SINGLE n 1.423 0.0105 1.423 0.0105 -TJF C19 C20 SINGLE n 1.510 0.0111 1.510 0.0111 -TJF O19 C26 SINGLE n 1.423 0.0105 1.423 0.0105 -TJF C20 N21 SINGLE n 1.465 0.0100 1.465 0.0100 -TJF N21 C22 SINGLE n 1.352 0.0100 1.352 0.0100 -TJF N21 C25 SINGLE n 1.465 0.0100 1.465 0.0100 -TJF C22 O24 DOUBLE n 1.228 0.0115 1.228 0.0115 -TJF C25 C26 SINGLE n 1.510 0.0111 1.510 0.0111 -TJF N28 C29 SINGLE y 1.333 0.0100 1.333 0.0100 -TJF C29 C30 DOUBLE y 1.393 0.0131 1.393 0.0131 -TJF C30 C31 SINGLE n 1.436 0.0100 1.436 0.0100 -TJF C31 N32 TRIPLE n 1.149 0.0200 1.149 0.0200 -TJF C01 H01 SINGLE n 1.089 0.0100 0.968 0.0200 -TJF C01 H01A SINGLE n 1.089 0.0100 0.968 0.0200 -TJF C01 H01B SINGLE n 1.089 0.0100 0.968 0.0200 -TJF N02 HN02 SINGLE n 1.016 0.0100 0.875 0.0106 -TJF C06 H06 SINGLE n 1.089 0.0100 0.970 0.0153 -TJF C06 H06A SINGLE n 1.089 0.0100 0.970 0.0153 -TJF C06 H06B SINGLE n 1.089 0.0100 0.970 0.0153 -TJF N11 HN11 SINGLE n 1.016 0.0100 0.874 0.0200 -TJF C13 H13 SINGLE n 1.082 0.0130 0.943 0.0178 -TJF C14 H14 SINGLE n 1.082 0.0130 0.940 0.0164 -TJF C15 H15 SINGLE n 1.082 0.0130 0.941 0.0168 -TJF C19 H19 SINGLE n 1.089 0.0100 0.980 0.0155 -TJF C19 H19A SINGLE n 1.089 0.0100 0.980 0.0155 -TJF C20 H20 SINGLE n 1.089 0.0100 0.978 0.0137 -TJF C20 H20A SINGLE n 1.089 0.0100 0.978 0.0137 -TJF C25 H25 SINGLE n 1.089 0.0100 0.978 0.0137 -TJF C25 H25A SINGLE n 1.089 0.0100 0.978 0.0137 -TJF C26 H26 SINGLE n 1.089 0.0100 0.980 0.0155 -TJF C26 H26A SINGLE n 1.089 0.0100 0.980 0.0155 -TJF C27 H27 SINGLE n 1.082 0.0130 0.939 0.0130 -TJF C29 H29 SINGLE n 1.082 0.0130 0.943 0.0188 +TJF C01 N02 SINGLE n 1.445 0.0100 1.445 0.0100 +TJF N02 C03 SINGLE n 1.346 0.0140 1.346 0.0140 +TJF C03 N04 DOUBLE y 1.316 0.0200 1.316 0.0200 +TJF C03 S33 SINGLE y 1.736 0.0173 1.736 0.0173 +TJF N04 C05 SINGLE y 1.377 0.0107 1.377 0.0107 +TJF C05 C06 SINGLE n 1.500 0.0100 1.500 0.0100 +TJF C05 C07 DOUBLE y 1.375 0.0100 1.375 0.0100 +TJF C07 C08 SINGLE n 1.451 0.0100 1.451 0.0100 +TJF C07 S33 SINGLE y 1.745 0.0100 1.745 0.0100 +TJF C08 N09 DOUBLE y 1.348 0.0100 1.348 0.0100 +TJF C08 C30 SINGLE y 1.402 0.0109 1.402 0.0109 +TJF N09 C10 SINGLE y 1.335 0.0100 1.335 0.0100 +TJF C10 N11 SINGLE n 1.369 0.0100 1.369 0.0100 +TJF C10 N28 DOUBLE y 1.347 0.0100 1.347 0.0100 +TJF C11 C15 SINGLE y 1.388 0.0100 1.388 0.0100 +TJF C11 C22 SINGLE n 1.501 0.0103 1.501 0.0103 +TJF C11 C27 DOUBLE y 1.394 0.0100 1.394 0.0100 +TJF N11 C12 SINGLE n 1.414 0.0100 1.414 0.0100 +TJF C12 C13 DOUBLE y 1.393 0.0100 1.393 0.0100 +TJF C12 C27 SINGLE y 1.391 0.0101 1.391 0.0101 +TJF C13 C14 SINGLE y 1.380 0.0100 1.380 0.0100 +TJF C14 C15 DOUBLE y 1.384 0.0100 1.384 0.0100 +TJF C19 O19 SINGLE n 1.423 0.0108 1.423 0.0108 +TJF C19 C20 SINGLE n 1.511 0.0108 1.511 0.0108 +TJF O19 C26 SINGLE n 1.423 0.0108 1.423 0.0108 +TJF C20 N21 SINGLE n 1.465 0.0100 1.465 0.0100 +TJF N21 C22 SINGLE n 1.348 0.0100 1.348 0.0100 +TJF N21 C25 SINGLE n 1.465 0.0100 1.465 0.0100 +TJF C22 O24 DOUBLE n 1.231 0.0100 1.231 0.0100 +TJF C25 C26 SINGLE n 1.511 0.0108 1.511 0.0108 +TJF N28 C29 SINGLE y 1.322 0.0100 1.322 0.0100 +TJF C29 C30 DOUBLE y 1.393 0.0149 1.393 0.0149 +TJF C30 C31 SINGLE n 1.436 0.0100 1.436 0.0100 +TJF C31 N32 TRIPLE n 1.143 0.0104 1.143 0.0104 +TJF C01 H01 SINGLE n 1.092 0.0100 0.968 0.0191 +TJF C01 H01A SINGLE n 1.092 0.0100 0.968 0.0191 +TJF C01 H01B SINGLE n 1.092 0.0100 0.968 0.0191 +TJF N02 HN02 SINGLE n 1.013 0.0120 0.855 0.0124 +TJF C06 H06 SINGLE n 1.092 0.0100 0.969 0.0140 +TJF C06 H06A SINGLE n 1.092 0.0100 0.969 0.0140 +TJF C06 H06B SINGLE n 1.092 0.0100 0.969 0.0140 +TJF N11 HN11 SINGLE n 1.013 0.0120 0.876 0.0200 +TJF C13 H13 SINGLE n 1.085 0.0150 0.942 0.0189 +TJF C14 H14 SINGLE n 1.085 0.0150 0.942 0.0193 +TJF C15 H15 SINGLE n 1.085 0.0150 0.942 0.0169 +TJF C19 H19 SINGLE n 1.092 0.0100 0.979 0.0170 +TJF C19 H19A SINGLE n 1.092 0.0100 0.979 0.0170 +TJF C20 H20 SINGLE n 1.092 0.0100 0.981 0.0159 +TJF C20 H20A SINGLE n 1.092 0.0100 0.981 0.0159 +TJF C25 H25 SINGLE n 1.092 0.0100 0.981 0.0159 +TJF C25 H25A SINGLE n 1.092 0.0100 0.981 0.0159 +TJF C26 H26 SINGLE n 1.092 0.0100 0.979 0.0170 +TJF C26 H26A SINGLE n 1.092 0.0100 0.979 0.0170 +TJF C27 H27 SINGLE n 1.085 0.0150 0.940 0.0194 +TJF C29 H29 SINGLE n 1.085 0.0150 0.943 0.0180 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -145,99 +203,100 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -TJF N02 C01 H01 110.837 2.49 -TJF N02 C01 H01A 110.837 2.49 -TJF N02 C01 H01B 110.837 2.49 -TJF H01 C01 H01A 108.825 2.09 -TJF H01 C01 H01B 108.825 2.09 -TJF H01A C01 H01B 108.825 2.09 -TJF C01 N02 C03 120.999 2.32 -TJF C01 N02 HN02 119.546 2.16 -TJF C03 N02 HN02 119.455 2.44 -TJF N02 C03 N04 127.163 2.98 -TJF N02 C03 S33 124.915 3.00 -TJF N04 C03 S33 107.922 3.00 -TJF C03 N04 C05 107.030 1.65 -TJF N04 C05 C06 120.704 1.50 -TJF N04 C05 C07 109.203 1.50 -TJF C06 C05 C07 130.093 2.84 -TJF C05 C06 H06 109.591 1.50 -TJF C05 C06 H06A 109.591 1.50 -TJF C05 C06 H06B 109.591 1.50 -TJF H06 C06 H06A 109.354 1.50 -TJF H06 C06 H06B 109.354 1.50 -TJF H06A C06 H06B 109.354 1.50 -TJF C05 C07 C08 130.995 3.00 -TJF C05 C07 S33 107.922 3.00 -TJF C08 C07 S33 121.083 3.00 -TJF C07 C08 N09 118.183 1.60 -TJF C07 C08 C30 122.095 1.64 -TJF N09 C08 C30 119.722 1.50 -TJF C08 N09 C10 117.863 1.50 -TJF N09 C10 N11 118.558 2.95 -TJF N09 C10 N28 123.823 1.50 -TJF N11 C10 N28 117.619 2.94 -TJF C15 C11 C22 120.451 1.91 -TJF C15 C11 C27 119.258 1.50 -TJF C22 C11 C27 120.291 1.95 -TJF C10 N11 C12 129.384 1.99 -TJF C10 N11 HN11 114.882 1.54 -TJF C12 N11 HN11 115.734 1.50 -TJF N11 C12 C13 119.909 3.00 -TJF N11 C12 C27 120.730 3.00 -TJF C13 C12 C27 119.362 1.50 -TJF C12 C13 C14 120.141 1.50 -TJF C12 C13 H13 119.802 1.50 -TJF C14 C13 H13 120.051 1.50 -TJF C13 C14 C15 120.623 1.50 -TJF C13 C14 H14 119.593 1.50 -TJF C15 C14 H14 119.784 1.50 -TJF C11 C15 C14 120.337 1.50 -TJF C11 C15 H15 119.914 1.50 -TJF C14 C15 H15 119.749 1.50 -TJF O19 C19 C20 111.652 1.50 -TJF O19 C19 H19 109.195 1.50 -TJF O19 C19 H19A 109.195 1.50 -TJF C20 C19 H19 109.301 1.50 -TJF C20 C19 H19A 109.301 1.50 -TJF H19 C19 H19A 108.175 1.50 -TJF C19 O19 C26 109.829 1.50 -TJF C19 C20 N21 109.644 1.50 -TJF C19 C20 H20 109.668 1.50 -TJF C19 C20 H20A 109.668 1.50 -TJF N21 C20 H20 109.562 1.50 -TJF N21 C20 H20A 109.562 1.50 -TJF H20 C20 H20A 108.316 1.50 -TJF C20 N21 C22 122.456 3.00 -TJF C20 N21 C25 112.431 1.50 -TJF C22 N21 C25 122.456 3.00 -TJF C11 C22 N21 118.723 1.50 -TJF C11 C22 O24 119.593 1.50 -TJF N21 C22 O24 121.683 1.50 -TJF N21 C25 C26 109.644 1.50 -TJF N21 C25 H25 109.562 1.50 -TJF N21 C25 H25A 109.562 1.50 -TJF C26 C25 H25 109.668 1.50 -TJF C26 C25 H25A 109.668 1.50 -TJF H25 C25 H25A 108.316 1.50 -TJF O19 C26 C25 111.652 1.50 -TJF O19 C26 H26 109.195 1.50 -TJF O19 C26 H26A 109.195 1.50 -TJF C25 C26 H26 109.301 1.50 -TJF C25 C26 H26A 109.301 1.50 -TJF H26 C26 H26A 108.175 1.50 -TJF C11 C27 C12 120.285 1.50 -TJF C11 C27 H27 120.454 1.50 -TJF C12 C27 H27 119.261 1.50 -TJF C10 N28 C29 116.322 1.50 -TJF N28 C29 C30 122.711 1.50 -TJF N28 C29 H29 118.710 1.50 -TJF C30 C29 H29 118.579 1.50 -TJF C08 C30 C29 119.560 1.50 -TJF C08 C30 C31 122.582 1.50 -TJF C29 C30 C31 117.859 3.00 -TJF C30 C31 N32 177.968 1.50 -TJF C03 S33 C07 107.922 3.00 +TJF N02 C01 H01 109.471 1.50 +TJF N02 C01 H01A 109.471 1.50 +TJF N02 C01 H01B 109.471 1.50 +TJF H01 C01 H01A 108.992 3.00 +TJF H01 C01 H01B 108.992 3.00 +TJF H01A C01 H01B 108.992 3.00 +TJF C01 N02 C03 121.495 2.42 +TJF C01 N02 HN02 119.544 2.13 +TJF C03 N02 HN02 118.960 1.50 +TJF N02 C03 N04 124.657 1.50 +TJF N02 C03 S33 122.407 2.17 +TJF N04 C03 S33 112.937 1.50 +TJF C03 N04 C05 109.721 1.50 +TJF N04 C05 C06 116.873 1.50 +TJF N04 C05 C07 115.229 1.50 +TJF C06 C05 C07 127.898 1.50 +TJF C05 C06 H06 109.455 1.50 +TJF C05 C06 H06A 109.455 1.50 +TJF C05 C06 H06B 109.455 1.50 +TJF H06 C06 H06A 109.316 1.72 +TJF H06 C06 H06B 109.316 1.72 +TJF H06A C06 H06B 109.316 1.72 +TJF C05 C07 C08 132.369 1.50 +TJF C05 C07 S33 109.164 1.50 +TJF C08 C07 S33 118.467 2.77 +TJF C07 C08 N09 115.790 2.41 +TJF C07 C08 C30 124.582 1.92 +TJF N09 C08 C30 119.628 1.50 +TJF C08 N09 C10 116.766 1.50 +TJF N09 C10 N11 118.775 1.50 +TJF N09 C10 N28 125.875 1.50 +TJF N11 C10 N28 115.350 3.00 +TJF C15 C11 C22 120.473 3.00 +TJF C15 C11 C27 119.185 1.50 +TJF C22 C11 C27 120.342 3.00 +TJF C10 N11 C12 129.169 3.00 +TJF C10 N11 HN11 114.799 3.00 +TJF C12 N11 HN11 116.032 3.00 +TJF N11 C12 C13 120.002 3.00 +TJF N11 C12 C27 120.587 3.00 +TJF C13 C12 C27 119.411 1.50 +TJF C12 C13 C14 120.080 1.50 +TJF C12 C13 H13 119.837 1.50 +TJF C14 C13 H13 120.083 1.50 +TJF C13 C14 C15 120.682 1.50 +TJF C13 C14 H14 119.563 1.50 +TJF C15 C14 H14 119.756 1.50 +TJF C11 C15 C14 120.356 1.50 +TJF C11 C15 H15 119.889 1.50 +TJF C14 C15 H15 119.756 1.50 +TJF O19 C19 C20 111.608 1.50 +TJF O19 C19 H19 109.192 1.50 +TJF O19 C19 H19A 109.192 1.50 +TJF C20 C19 H19 109.319 1.50 +TJF C20 C19 H19A 109.319 1.50 +TJF H19 C19 H19A 108.237 1.54 +TJF C19 O19 C26 109.840 1.50 +TJF C19 C20 N21 109.651 1.50 +TJF C19 C20 H20 109.683 1.50 +TJF C19 C20 H20A 109.683 1.50 +TJF N21 C20 H20 109.641 1.50 +TJF N21 C20 H20A 109.641 1.50 +TJF H20 C20 H20A 108.330 1.71 +TJF C20 N21 C22 123.027 3.00 +TJF C20 N21 C25 113.947 1.50 +TJF C22 N21 C25 123.027 3.00 +TJF C11 C22 N21 118.176 1.50 +TJF C11 C22 O24 119.486 2.03 +TJF N21 C22 O24 122.338 1.50 +TJF N21 C25 C26 109.651 1.50 +TJF N21 C25 H25 109.641 1.50 +TJF N21 C25 H25A 109.641 1.50 +TJF C26 C25 H25 109.683 1.50 +TJF C26 C25 H25A 109.683 1.50 +TJF H25 C25 H25A 108.330 1.71 +TJF O19 C26 C25 111.608 1.50 +TJF O19 C26 H26 109.192 1.50 +TJF O19 C26 H26A 109.192 1.50 +TJF C25 C26 H26 109.319 1.50 +TJF C25 C26 H26A 109.319 1.50 +TJF H26 C26 H26A 108.237 1.54 +TJF C11 C27 C12 120.286 1.50 +TJF C11 C27 H27 120.420 1.50 +TJF C12 C27 H27 119.294 1.50 +TJF C10 N28 C29 116.043 1.50 +TJF N28 C29 C30 122.162 1.50 +TJF N28 C29 H29 118.755 1.50 +TJF C30 C29 H29 119.083 1.50 +TJF C08 C30 C29 119.526 3.00 +TJF C08 C30 C31 121.020 1.50 +TJF C29 C30 C31 119.454 1.50 +TJF C30 C31 N32 180.000 3.00 +TJF C03 S33 C07 92.949 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -248,104 +307,139 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -TJF sp2_sp3_13 C03 N02 C01 H01 0.000 10.0 6 -TJF const_25 C22 C11 C15 C14 180.000 10.0 2 -TJF sp2_sp2_14 C15 C11 C22 O24 0.000 5.0 2 -TJF const_51 C22 C11 C27 C12 180.000 10.0 2 -TJF sp2_sp2_17 C13 C12 N11 C10 180.000 5.0 2 -TJF const_37 N11 C12 C13 C14 180.000 10.0 2 -TJF const_41 N11 C12 C27 C11 180.000 10.0 2 -TJF const_31 C12 C13 C14 C15 0.000 10.0 2 -TJF const_27 C13 C14 C15 C11 0.000 10.0 2 -TJF sp3_sp3_1 C20 C19 O19 C26 60.000 10.0 3 -TJF sp3_sp3_16 O19 C19 C20 N21 180.000 10.0 3 -TJF sp3_sp3_4 C25 C26 O19 C19 -60.000 10.0 3 -TJF sp2_sp3_10 C22 N21 C20 C19 180.000 10.0 6 -TJF sp2_sp2_23 O24 C22 N21 C20 0.000 5.0 2 -TJF sp2_sp3_4 C22 N21 C25 C26 180.000 10.0 6 -TJF sp2_sp2_1 N04 C03 N02 C01 180.000 5.0 2 -TJF sp3_sp3_7 N21 C25 C26 O19 60.000 10.0 3 -TJF const_17 C30 C29 N28 C10 0.000 10.0 2 -TJF const_20 N28 C29 C30 C31 180.000 10.0 2 -TJF other_tor_1 N32 C31 C30 C08 90.000 10.0 1 -TJF const_sp2_sp2_2 N02 C03 N04 C05 180.000 5.0 2 -TJF const_44 N02 C03 S33 C07 180.000 10.0 2 -TJF const_sp2_sp2_4 C06 C05 N04 C03 180.000 5.0 2 -TJF sp2_sp3_19 N04 C05 C06 H06 150.000 10.0 6 -TJF const_sp2_sp2_8 C06 C05 C07 C08 0.000 5.0 2 -TJF const_sp2_sp2_9 C05 C07 S33 C03 0.000 5.0 2 -TJF sp2_sp2_6 C05 C07 C08 N09 0.000 5.0 2 -TJF const_48 C07 C08 C30 C31 0.000 10.0 2 -TJF const_12 C07 C08 N09 C10 180.000 10.0 2 -TJF const_14 N11 C10 N09 C08 180.000 10.0 2 -TJF sp2_sp2_9 N09 C10 N11 C12 180.000 5.0 2 -TJF const_16 N11 C10 N28 C29 180.000 10.0 2 +TJF sp2_sp3_1 C03 N02 C01 H01 0.000 20.0 6 +TJF const_0 C22 C11 C15 C14 180.000 0.0 1 +TJF sp2_sp2_1 C15 C11 C22 O24 0.000 5.0 2 +TJF const_1 C22 C11 C27 C12 180.000 0.0 1 +TJF sp2_sp2_2 C13 C12 N11 C10 180.000 5.0 2 +TJF const_2 N11 C12 C13 C14 180.000 0.0 1 +TJF const_3 N11 C12 C27 C11 180.000 0.0 1 +TJF const_4 C12 C13 C14 C15 0.000 0.0 1 +TJF const_5 C13 C14 C15 C11 0.000 0.0 1 +TJF sp3_sp3_1 C20 C19 O19 C26 60.000 10.0 3 +TJF sp3_sp3_2 O19 C19 C20 N21 180.000 10.0 3 +TJF sp3_sp3_3 C25 C26 O19 C19 -60.000 10.0 3 +TJF sp2_sp3_2 C22 N21 C20 C19 180.000 20.0 6 +TJF sp2_sp2_3 O24 C22 N21 C20 0.000 5.0 2 +TJF sp2_sp3_3 C22 N21 C25 C26 180.000 20.0 6 +TJF sp2_sp2_4 N04 C03 N02 C01 180.000 5.0 2 +TJF sp3_sp3_4 N21 C25 C26 O19 60.000 10.0 3 +TJF const_6 C30 C29 N28 C10 0.000 0.0 1 +TJF const_7 N28 C29 C30 C31 180.000 0.0 1 +TJF const_8 N02 C03 N04 C05 180.000 0.0 1 +TJF const_9 N02 C03 S33 C07 180.000 0.0 1 +TJF const_10 C06 C05 N04 C03 180.000 0.0 1 +TJF sp2_sp3_4 N04 C05 C06 H06 150.000 20.0 6 +TJF const_11 C06 C05 C07 C08 0.000 0.0 1 +TJF const_12 C05 C07 S33 C03 0.000 0.0 1 +TJF sp2_sp2_5 C05 C07 C08 N09 0.000 5.0 2 +TJF const_13 C07 C08 C30 C31 0.000 0.0 1 +TJF const_14 C07 C08 N09 C10 180.000 0.0 1 +TJF const_15 N11 C10 N09 C08 180.000 0.0 1 +TJF sp2_sp2_6 N09 C10 N11 C12 180.000 5.0 2 +TJF const_16 N11 C10 N28 C29 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -TJF plan-1 C11 0.020 -TJF plan-1 C12 0.020 -TJF plan-1 C13 0.020 -TJF plan-1 C14 0.020 -TJF plan-1 C15 0.020 -TJF plan-1 C22 0.020 -TJF plan-1 C27 0.020 -TJF plan-1 H13 0.020 -TJF plan-1 H14 0.020 -TJF plan-1 H15 0.020 -TJF plan-1 H27 0.020 -TJF plan-1 N11 0.020 -TJF plan-2 C07 0.020 -TJF plan-2 C08 0.020 -TJF plan-2 C10 0.020 -TJF plan-2 C29 0.020 -TJF plan-2 C30 0.020 -TJF plan-2 C31 0.020 -TJF plan-2 H29 0.020 -TJF plan-2 N09 0.020 -TJF plan-2 N11 0.020 -TJF plan-2 N28 0.020 -TJF plan-3 C03 0.020 -TJF plan-3 C05 0.020 -TJF plan-3 C06 0.020 -TJF plan-3 C07 0.020 -TJF plan-3 C08 0.020 -TJF plan-3 N02 0.020 -TJF plan-3 N04 0.020 -TJF plan-3 S33 0.020 -TJF plan-4 C01 0.020 -TJF plan-4 C03 0.020 -TJF plan-4 HN02 0.020 -TJF plan-4 N02 0.020 -TJF plan-5 C10 0.020 -TJF plan-5 C12 0.020 -TJF plan-5 HN11 0.020 -TJF plan-5 N11 0.020 -TJF plan-6 C11 0.020 -TJF plan-6 C22 0.020 -TJF plan-6 N21 0.020 -TJF plan-6 O24 0.020 +TJF plan-1 C11 0.020 +TJF plan-1 C12 0.020 +TJF plan-1 C13 0.020 +TJF plan-1 C14 0.020 +TJF plan-1 C15 0.020 +TJF plan-1 C22 0.020 +TJF plan-1 C27 0.020 +TJF plan-1 H13 0.020 +TJF plan-1 H14 0.020 +TJF plan-1 H15 0.020 +TJF plan-1 H27 0.020 +TJF plan-1 N11 0.020 +TJF plan-2 C07 0.020 +TJF plan-2 C08 0.020 +TJF plan-2 C10 0.020 +TJF plan-2 C29 0.020 +TJF plan-2 C30 0.020 +TJF plan-2 C31 0.020 +TJF plan-2 H29 0.020 +TJF plan-2 N09 0.020 +TJF plan-2 N11 0.020 +TJF plan-2 N28 0.020 +TJF plan-3 C03 0.020 +TJF plan-3 C05 0.020 +TJF plan-3 C06 0.020 +TJF plan-3 C07 0.020 +TJF plan-3 C08 0.020 +TJF plan-3 N02 0.020 +TJF plan-3 N04 0.020 +TJF plan-3 S33 0.020 +TJF plan-4 C01 0.020 +TJF plan-4 C03 0.020 +TJF plan-4 HN02 0.020 +TJF plan-4 N02 0.020 +TJF plan-5 C10 0.020 +TJF plan-5 C12 0.020 +TJF plan-5 HN11 0.020 +TJF plan-5 N11 0.020 +TJF plan-6 C20 0.020 +TJF plan-6 C22 0.020 +TJF plan-6 C25 0.020 +TJF plan-6 N21 0.020 +TJF plan-7 C11 0.020 +TJF plan-7 C22 0.020 +TJF plan-7 N21 0.020 +TJF plan-7 O24 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +TJF ring-1 C11 YES +TJF ring-1 C12 YES +TJF ring-1 C13 YES +TJF ring-1 C14 YES +TJF ring-1 C15 YES +TJF ring-1 C27 YES +TJF ring-2 C19 NO +TJF ring-2 O19 NO +TJF ring-2 C20 NO +TJF ring-2 N21 NO +TJF ring-2 C25 NO +TJF ring-2 C26 NO +TJF ring-3 C08 YES +TJF ring-3 N09 YES +TJF ring-3 C10 YES +TJF ring-3 N28 YES +TJF ring-3 C29 YES +TJF ring-3 C30 YES +TJF ring-4 C03 YES +TJF ring-4 N04 YES +TJF ring-4 C05 YES +TJF ring-4 C07 YES +TJF ring-4 S33 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -TJF SMILES ACDLabs 12.01 O=C(N1CCOCC1)c2cc(ccc2)Nc3ncc(C#N)c(n3)c4sc(nc4C)NC -TJF InChI InChI 1.03 InChI=1S/C21H21N7O2S/c1-13-18(31-21(23-2)25-13)17-15(11-22)12-24-20(27-17)26-16-5-3-4-14(10-16)19(29)28-6-8-30-9-7-28/h3-5,10,12H,6-9H2,1-2H3,(H,23,25)(H,24,26,27) -TJF InChIKey InChI 1.03 UFUGKBGESCNADR-UHFFFAOYSA-N -TJF SMILES_CANONICAL CACTVS 3.370 CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)C(=O)N4CCOCC4)ncc2C#N -TJF SMILES CACTVS 3.370 CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)C(=O)N4CCOCC4)ncc2C#N -TJF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)C(=O)N4CCOCC4)C#N -TJF SMILES "OpenEye OEToolkits" 1.7.6 Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)C(=O)N4CCOCC4)C#N +TJF SMILES ACDLabs 12.01 "O=C(N1CCOCC1)c2cc(ccc2)Nc3ncc(C#N)c(n3)c4sc(nc4C)NC" +TJF InChI InChI 1.03 "InChI=1S/C21H21N7O2S/c1-13-18(31-21(23-2)25-13)17-15(11-22)12-24-20(27-17)26-16-5-3-4-14(10-16)19(29)28-6-8-30-9-7-28/h3-5,10,12H,6-9H2,1-2H3,(H,23,25)(H,24,26,27)" +TJF InChIKey InChI 1.03 UFUGKBGESCNADR-UHFFFAOYSA-N +TJF SMILES_CANONICAL CACTVS 3.370 "CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)C(=O)N4CCOCC4)ncc2C#N" +TJF SMILES CACTVS 3.370 "CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)C(=O)N4CCOCC4)ncc2C#N" +TJF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)C(=O)N4CCOCC4)C#N" +TJF SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)C(=O)N4CCOCC4)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -TJF acedrg 243 "dictionary generator" -TJF acedrg_database 11 "data source" -TJF rdkit 2017.03.2 "Chemoinformatics tool" -TJF refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TJF acedrg 326 "dictionary generator" +TJF acedrg_database 12 "data source" +TJF rdkit 2023.03.3 "Chemoinformatics tool" +TJF servalcat 0.4.120 'optimization tool' diff --git a/t/TNN.cif b/t/TNN.cif index 370350506..66d1caf30 100644 --- a/t/TNN.cif +++ b/t/TNN.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,144 +7,206 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -TNN TNN (1aS,11S,11aR,14Z,18R)-3,8,18-trihydroxy-11a-[(1R)-1-hydroxyethyl]-7-methoxy-11,11a-dihydro-4H-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinoline-4,9(10H)-dione NON-POLYMER 55 36 . -# +TNN TNN "(1aS,11S,11aR,14Z,18R)-3,8,18-trihydroxy-11a-[(1R)-1-hydroxyethyl]-7-methoxy-11,11a-dihydro-4H-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinoline-4,9(10H)-dione" NON-POLYMER 55 36 . + data_comp_TNN -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -TNN CAB C CH3 0 0.041 7.279 -12.604 -TNN CBF C CH1 0 0.397 6.134 -13.521 -TNN OAG O OH1 0 0.152 4.919 -12.807 -TNN CBJ C CT 0 -0.332 6.130 -14.856 -TNN OAT O O2 0 0.463 6.724 -15.922 -TNN CBI C CT 0 0.111 5.323 -16.047 -TNN CAY C CR66 0 -0.898 5.040 -17.125 -TNN CAQ C CR16 0 -0.690 4.099 -18.145 -TNN CAU C CR6 0 -1.638 3.863 -19.127 -TNN OAE O OH1 0 -1.374 2.920 -20.094 -TNN CBC C CR66 0 -2.855 4.581 -19.147 -TNN CAZ C CR6 0 -3.861 4.300 -20.212 -TNN OAC O O 0 -3.530 3.859 -21.310 -TNN CBB C CR66 0 -5.279 4.619 -19.901 -TNN CAP C CR16 0 -6.310 3.971 -20.558 -TNN CAO C CR16 0 -7.642 4.262 -20.265 -TNN CAW C CR6 0 -7.952 5.227 -19.283 -TNN OAS O O2 0 -9.217 5.586 -18.919 -TNN CAA C CH3 0 -10.030 6.223 -19.901 -TNN CAV C CR6 0 -6.914 5.894 -18.598 -TNN OAF O OH1 0 -7.191 6.839 -17.635 -TNN CBD C CR66 0 -5.566 5.596 -18.897 -TNN CBA C CR6 0 -4.428 6.268 -18.209 -TNN OAD O O 0 -4.568 7.424 -17.789 -TNN CBE C CR66 0 -3.117 5.551 -18.141 -TNN CAX C CR66 0 -2.137 5.791 -17.132 -TNN NAR N NR6 0 -2.336 6.716 -16.118 -TNN CBH C CH1 0 -1.830 6.412 -14.801 -TNN CAL C CSP 0 -2.483 5.207 -14.233 -TNN CAJ C CSP 0 -2.640 4.016 -13.748 -TNN CAN C C1 0 -2.580 2.559 -13.747 -TNN CAM C C1 0 -1.466 1.814 -14.155 -TNN CAI C CSP 0 -0.246 2.424 -14.627 -TNN CAK C CSP 0 0.544 3.116 -15.288 -TNN CBG C CH1 0 1.247 4.300 -15.821 -TNN OAH O OH1 0 2.047 3.950 -16.951 -TNN HAF H H 0 -0.026 8.104 -13.117 -TNN HAD H H 0 0.733 7.377 -11.927 -TNN HAE H H 0 -0.810 7.097 -12.171 -TNN HBF H H 0 1.370 6.185 -13.692 -TNN HAG H H 0 0.872 4.452 -12.769 -TNN HAQ H H 0 0.104 3.607 -18.163 -TNN HBI H H 0 -1.818 2.183 -20.109 -TNN HAP H H 0 -6.115 3.324 -21.217 -TNN HAO H H 0 -8.330 3.818 -20.720 -TNN HAA H H 0 -10.160 5.622 -20.653 -TNN HAB H H 0 -9.594 7.035 -20.206 -TNN HAC H H 0 -10.892 6.445 -19.511 -TNN HBJ H H 0 -6.971 6.694 -16.814 -TNN HAR H H 0 -2.701 7.491 -16.269 -TNN HBH H H 0 -2.008 7.174 -14.203 -TNN HAN H H 0 -3.359 2.098 -13.443 -TNN HAM H H 0 -1.503 0.850 -14.123 -TNN HBG H H 0 1.862 4.628 -15.124 -TNN HAH H H 0 2.719 3.503 -16.688 +TNN CAB C1 C CH3 0 -4.546 3.574 0.110 +TNN CBF C2 C CH1 0 -4.539 2.105 0.475 +TNN OAG O1 O OH1 0 -5.420 1.433 -0.436 +TNN CBJ C3 C CT 0 -3.139 1.395 0.628 +TNN OAT O2 O O2 0 -2.582 1.853 1.900 +TNN CBI C4 C CT 0 -2.667 0.413 1.700 +TNN CAY C5 C CR66 0 -1.241 -0.076 1.679 +TNN CAQ C6 C CR16 0 -0.642 -0.834 2.701 +TNN CAU C7 C CR6 0 0.677 -1.235 2.641 +TNN OAE O3 O OH1 0 1.061 -1.981 3.704 +TNN CBC C8 C CR66 0 1.515 -0.867 1.570 +TNN CAZ C9 C CR6 0 2.935 -1.321 1.553 +TNN OAC O4 O O 0 3.362 -2.067 2.442 +TNN CBB C10 C CR66 0 3.838 -0.827 0.467 +TNN CAP C11 C CR16 0 5.183 -1.151 0.491 +TNN CAO C12 C CR16 0 6.046 -0.711 -0.493 +TNN CAW C13 C CR6 0 5.556 0.078 -1.559 +TNN OAS O5 O O 0 6.258 0.602 -2.614 +TNN CAA C14 C CH3 0 7.675 0.429 -2.746 +TNN CAV C15 C CR6 0 4.180 0.409 -1.587 +TNN OAF O6 O OH1 0 3.811 1.168 -2.642 +TNN CBD C16 C CR66 0 3.308 -0.040 -0.589 +TNN CBA C17 C CR6 0 1.853 0.300 -0.598 +TNN OAD O7 O O 0 1.401 0.941 -1.559 +TNN CBE C18 C CR66 0 0.974 -0.081 0.519 +TNN CAX C19 C CR66 0 -0.390 0.341 0.592 +TNN NAR N1 N NH1 0 -0.926 1.103 -0.444 +TNN CBH C20 C CH1 0 -2.338 1.234 -0.673 +TNN CAL C21 C CSP 0 -2.796 0.006 -1.347 +TNN CAJ C22 C CSP 0 -3.199 -1.062 -1.698 +TNN CAN C23 C C1 0 -3.725 -2.384 -1.822 +TNN CAM C24 C C1 0 -4.178 -3.008 -0.703 +TNN CAI C25 C CSP 0 -4.132 -2.322 0.548 +TNN CAK C26 C CSP 0 -4.005 -1.548 1.449 +TNN CBG C27 C CH1 0 -3.775 -0.422 2.366 +TNN OAH O8 O OH1 0 -3.599 -0.898 3.704 +TNN HAF HAF H H 0 -3.931 4.056 0.688 +TNN HAD HAD H H 0 -5.443 3.932 0.224 +TNN HAE HAE H H 0 -4.272 3.681 -0.816 +TNN HBF HBF H H 0 -5.006 2.091 1.348 +TNN HAG HAG H H 0 -5.519 0.606 -0.202 +TNN HAQ HAQ H H 0 -1.151 -1.101 3.437 +TNN HBI HBI H H 0 1.868 -2.235 3.675 +TNN HAP HAP H H 0 5.528 -1.677 1.195 +TNN HAO HAO H H 0 6.959 -0.946 -0.449 +TNN HAA HAA H H 0 8.122 0.803 -1.970 +TNN HAB HAB H H 0 7.981 0.887 -3.546 +TNN HAC HAC H H 0 7.882 -0.517 -2.817 +TNN HBJ HBJ H H 0 2.987 1.366 -2.657 +TNN HAR HAR H H 0 -0.387 1.547 -0.960 +TNN HBH HBH H H 0 -2.491 1.987 -1.284 +TNN HAN HAN H H 0 -3.762 -2.825 -2.661 +TNN HAM HAM H H 0 -4.521 -3.892 -0.752 +TNN HBG HBG H H 0 -4.613 0.098 2.376 +TNN HAH HAH H H 0 -3.259 -1.656 3.729 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +TNN CAB C(CC[3,6]HO)(H)3 +TNN CBF C(C[3,6]C[3,6]C[6]O[3])(CH3)(OH)(H) +TNN OAG O(CC[3,6]CH)(H) +TNN CBJ C[3,6](C[3,6]C[6,6a]O[3]C)(C[6]N[6]CH)(O[3]C[3,6])(CCHO){1|H<1>,2|C<3>} +TNN OAT O[3](C[3,6]C[6,6a]C[3,6]C)(C[3,6]C[3,6]C[6]C){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +TNN CBI C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6]O[3]C)(O[3]C[3,6])(CCHO){1|C<2>,1|N<3>,2|C<3>,2|H<1>} +TNN CAY C[6,6a](C[6,6a]C[6,6a]N[6])(C[3,6]C[3,6]O[3]C)(C[6a]C[6a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +TNN CAQ C[6a](C[6,6a]C[6,6a]C[3,6])(C[6a]C[6,6a]O)(H){1|N<3>,1|O<2>,2|C<3>,2|C<4>} +TNN CAU C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]H)(OH){1|C<4>,1|O<1>,3|C<3>} +TNN OAE O(C[6a]C[6,6a]C[6a])(H) +TNN CBC C[6,6a](C[6,6a]C[6,6a]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]O){1|H<1>,1|N<3>,1|O<1>,3|C<3>} +TNN CAZ C[6](C[6,6a]C[6,6a]C[6a])2(O){1|H<1>,1|O<2>,5|C<3>} +TNN OAC O(C[6]C[6,6a]2) +TNN CBB C[6,6a](C[6,6a]C[6a]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]H){1|H<1>,1|O<1>,1|O<2>,3|C<3>} +TNN CAP C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(H){1|O<1>,1|O<2>,3|C<3>} +TNN CAO C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]O)(H){1|O<2>,2|C<3>} +TNN CAW C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]H)(OC){1|H<1>,2|C<3>} +TNN OAS O(C[6a]C[6a]2)(CH3) +TNN CAA C(OC[6a])(H)3 +TNN CAV C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]O)(OH){1|H<1>,1|O<1>,3|C<3>} +TNN OAF O(C[6a]C[6,6a]C[6a])(H) +TNN CBD C[6,6a](C[6,6a]C[6a]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]O){1|H<1>,1|O<1>,1|O<2>,3|C<3>} +TNN CBA C[6](C[6,6a]C[6,6a]C[6a])(C[6,6a]C[6,6a]2)(O){1|N<3>,1|O<2>,5|C<3>} +TNN OAD O(C[6]C[6,6a]2) +TNN CBE C[6,6a](C[6,6a]C[6,6a]N[6])(C[6,6a]C[6a]C[6])(C[6]C[6,6a]O){1|H<1>,1|O<1>,1|O<2>,2|C<4>,3|C<3>} +TNN CAX C[6,6a](C[6,6a]C[3,6]C[6a])(C[6,6a]C[6,6a]C[6])(N[6]C[6]H){1|C<2>,1|O<1>,1|O<2>,2|C<4>,2|H<1>,3|C<3>} +TNN NAR N[6](C[6,6a]C[6,6a]2)(C[6]C[3,6]CH)(H){1|O<2>,2|C<4>,3|C<3>} +TNN CBH C[6](C[3,6]C[3,6]O[3]C)(N[6]C[6,6a]H)(CC)(H){1|C<4>,2|C<3>} +TNN CAL C(C[6]C[3,6]N[6]H)(CC) +TNN CAJ C(CC[6])(CCH) +TNN CAN C(CCH)(CC)(H) +TNN CAM C(CCH)(CC)(H) +TNN CAI C(CCH)(CC) +TNN CAK C(CC[3,6]HO)(CC) +TNN CBG C(C[3,6]C[6,6a]C[3,6]O[3])(CC)(OH)(H) +TNN OAH O(CC[3,6]CH)(H) +TNN HAF H(CCHH) +TNN HAD H(CCHH) +TNN HAE H(CCHH) +TNN HBF H(CC[3,6]CO) +TNN HAG H(OC) +TNN HAQ H(C[6a]C[6,6a]C[6a]) +TNN HBI H(OC[6a]) +TNN HAP H(C[6a]C[6,6a]C[6a]) +TNN HAO H(C[6a]C[6a]2) +TNN HAA H(CHHO) +TNN HAB H(CHHO) +TNN HAC H(CHHO) +TNN HBJ H(OC[6a]) +TNN HAR H(N[6]C[6,6a]C[6]) +TNN HBH H(C[6]C[3,6]N[6]C) +TNN HAN H(CCC) +TNN HAM H(CCC) +TNN HBG H(CC[3,6]CO) +TNN HAH H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -TNN CAB CBF SINGLE n 1.503 0.0163 1.503 0.0163 -TNN CBF OAG SINGLE n 1.426 0.0165 1.426 0.0165 -TNN CBF CBJ SINGLE n 1.507 0.0125 1.507 0.0125 -TNN CBJ OAT SINGLE n 1.455 0.0103 1.455 0.0103 -TNN CBJ CBI SINGLE n 1.474 0.0173 1.474 0.0173 -TNN CBJ CBH SINGLE n 1.512 0.0152 1.512 0.0152 -TNN OAT CBI SINGLE n 1.445 0.0133 1.445 0.0133 -TNN CBI CAY SINGLE n 1.484 0.0102 1.484 0.0102 -TNN CBI CBG SINGLE n 1.523 0.0150 1.523 0.0150 -TNN CAY CAQ DOUBLE y 1.393 0.0100 1.393 0.0100 -TNN CAY CAX SINGLE y 1.407 0.0200 1.407 0.0200 -TNN CAQ CAU SINGLE y 1.382 0.0100 1.382 0.0100 -TNN CAU OAE SINGLE n 1.374 0.0155 1.374 0.0155 -TNN CAU CBC DOUBLE y 1.408 0.0113 1.408 0.0113 -TNN CBC CAZ SINGLE n 1.483 0.0122 1.483 0.0122 -TNN CBC CBE SINGLE y 1.412 0.0126 1.412 0.0126 -TNN CAZ OAC DOUBLE n 1.227 0.0124 1.227 0.0124 -TNN CAZ CBB SINGLE n 1.484 0.0104 1.484 0.0104 -TNN CBB CAP DOUBLE y 1.380 0.0100 1.380 0.0100 -TNN CBB CBD SINGLE y 1.426 0.0125 1.426 0.0125 -TNN CAP CAO SINGLE y 1.389 0.0122 1.389 0.0122 -TNN CAO CAW DOUBLE y 1.393 0.0200 1.393 0.0200 -TNN CAW OAS SINGLE n 1.364 0.0100 1.364 0.0100 -TNN CAW CAV SINGLE y 1.404 0.0108 1.404 0.0108 -TNN OAS CAA SINGLE n 1.424 0.0117 1.424 0.0117 -TNN CAV OAF SINGLE n 1.374 0.0155 1.374 0.0155 -TNN CAV CBD DOUBLE y 1.407 0.0100 1.407 0.0100 -TNN CBD CBA SINGLE n 1.483 0.0124 1.483 0.0124 -TNN CBA OAD DOUBLE n 1.238 0.0100 1.238 0.0100 -TNN CBA CBE SINGLE n 1.482 0.0124 1.482 0.0124 -TNN CBE CAX DOUBLE y 1.415 0.0113 1.415 0.0113 -TNN CAX NAR SINGLE n 1.380 0.0164 1.380 0.0164 -TNN NAR CBH SINGLE n 1.444 0.0135 1.444 0.0135 -TNN CBH CAL SINGLE n 1.477 0.0100 1.477 0.0100 -TNN CAJ CAN SINGLE n 1.423 0.0100 1.423 0.0100 -TNN CAN CAM DOUBLE n 1.355 0.0200 1.355 0.0200 -TNN CAM CAI SINGLE n 1.426 0.0200 1.426 0.0200 -TNN CAK CBG SINGLE n 1.472 0.0100 1.472 0.0100 -TNN CBG OAH SINGLE n 1.425 0.0122 1.425 0.0122 -TNN CAL CAJ TRIPLE n 1.188 0.0200 1.188 0.0200 -TNN CAI CAK TRIPLE n 1.194 0.0100 1.194 0.0100 -TNN CAB HAF SINGLE n 1.089 0.0100 0.973 0.0146 -TNN CAB HAD SINGLE n 1.089 0.0100 0.973 0.0146 -TNN CAB HAE SINGLE n 1.089 0.0100 0.973 0.0146 -TNN CBF HBF SINGLE n 1.089 0.0100 0.991 0.0193 -TNN OAG HAG SINGLE n 0.970 0.0120 0.848 0.0200 -TNN CAQ HAQ SINGLE n 1.082 0.0130 0.943 0.0181 -TNN OAE HBI SINGLE n 0.966 0.0059 0.861 0.0200 -TNN CAP HAP SINGLE n 1.082 0.0130 0.944 0.0195 -TNN CAO HAO SINGLE n 1.082 0.0130 0.937 0.0139 -TNN CAA HAA SINGLE n 1.089 0.0100 0.971 0.0157 -TNN CAA HAB SINGLE n 1.089 0.0100 0.971 0.0157 -TNN CAA HAC SINGLE n 1.089 0.0100 0.971 0.0157 -TNN OAF HBJ SINGLE n 0.966 0.0059 0.861 0.0200 -TNN NAR HAR SINGLE n 1.016 0.0100 0.875 0.0200 -TNN CBH HBH SINGLE n 1.089 0.0100 0.988 0.0200 -TNN CAN HAN SINGLE n 1.082 0.0130 0.949 0.0165 -TNN CAM HAM SINGLE n 1.082 0.0130 0.949 0.0165 -TNN CBG HBG SINGLE n 1.089 0.0100 0.987 0.0104 -TNN OAH HAH SINGLE n 0.970 0.0120 0.848 0.0200 +TNN CAB CBF SINGLE n 1.500 0.0200 1.500 0.0200 +TNN CBF OAG SINGLE n 1.427 0.0184 1.427 0.0184 +TNN CBF CBJ SINGLE n 1.530 0.0170 1.530 0.0170 +TNN CBJ OAT SINGLE n 1.456 0.0125 1.456 0.0125 +TNN CBJ CBI SINGLE n 1.475 0.0195 1.475 0.0195 +TNN CBJ CBH SINGLE n 1.514 0.0161 1.514 0.0161 +TNN OAT CBI SINGLE n 1.452 0.0159 1.452 0.0159 +TNN CBI CAY SINGLE n 1.487 0.0100 1.487 0.0100 +TNN CBI CBG SINGLE n 1.518 0.0108 1.518 0.0108 +TNN CAY CAQ DOUBLE y 1.394 0.0155 1.394 0.0155 +TNN CAY CAX SINGLE y 1.407 0.0194 1.407 0.0194 +TNN CAQ CAU SINGLE y 1.382 0.0100 1.382 0.0100 +TNN CAU OAE SINGLE n 1.350 0.0100 1.350 0.0100 +TNN CAU CBC DOUBLE y 1.406 0.0100 1.406 0.0100 +TNN CBC CAZ SINGLE n 1.475 0.0174 1.475 0.0174 +TNN CBC CBE SINGLE y 1.414 0.0137 1.414 0.0137 +TNN CAZ OAC DOUBLE n 1.232 0.0130 1.232 0.0130 +TNN CAZ CBB SINGLE n 1.485 0.0186 1.485 0.0186 +TNN CBB CAP DOUBLE y 1.381 0.0100 1.381 0.0100 +TNN CBB CBD SINGLE y 1.421 0.0109 1.421 0.0109 +TNN CAP CAO SINGLE y 1.383 0.0114 1.383 0.0114 +TNN CAO CAW DOUBLE y 1.402 0.0145 1.402 0.0145 +TNN CAW OAS SINGLE n 1.362 0.0100 1.362 0.0100 +TNN CAW CAV SINGLE y 1.413 0.0168 1.413 0.0168 +TNN OAS CAA SINGLE n 1.424 0.0142 1.424 0.0142 +TNN CAV OAF SINGLE n 1.347 0.0100 1.347 0.0100 +TNN CAV CBD DOUBLE y 1.392 0.0100 1.392 0.0100 +TNN CBD CBA SINGLE n 1.475 0.0174 1.475 0.0174 +TNN CBA OAD DOUBLE n 1.239 0.0100 1.239 0.0100 +TNN CBA CBE SINGLE n 1.460 0.0112 1.460 0.0112 +TNN CBE CAX DOUBLE y 1.415 0.0123 1.415 0.0123 +TNN CAX NAR SINGLE n 1.380 0.0168 1.380 0.0168 +TNN NAR CBH SINGLE n 1.443 0.0170 1.443 0.0170 +TNN CBH CAL SINGLE n 1.472 0.0100 1.472 0.0100 +TNN CAJ CAN SINGLE n 1.426 0.0100 1.426 0.0100 +TNN CAN CAM DOUBLE n 1.344 0.0200 1.344 0.0200 +TNN CAM CAI SINGLE n 1.426 0.0100 1.426 0.0100 +TNN CAK CBG SINGLE n 1.468 0.0100 1.468 0.0100 +TNN CBG OAH SINGLE n 1.427 0.0104 1.427 0.0104 +TNN CAL CAJ TRIPLE n 1.195 0.0100 1.195 0.0100 +TNN CAI CAK TRIPLE n 1.195 0.0100 1.195 0.0100 +TNN CAB HAF SINGLE n 1.092 0.0100 0.972 0.0156 +TNN CAB HAD SINGLE n 1.092 0.0100 0.972 0.0156 +TNN CAB HAE SINGLE n 1.092 0.0100 0.972 0.0156 +TNN CBF HBF SINGLE n 1.092 0.0100 0.992 0.0200 +TNN OAG HAG SINGLE n 0.972 0.0180 0.864 0.0200 +TNN CAQ HAQ SINGLE n 1.085 0.0150 0.945 0.0189 +TNN OAE HBI SINGLE n 0.966 0.0059 0.851 0.0200 +TNN CAP HAP SINGLE n 1.085 0.0150 0.945 0.0173 +TNN CAO HAO SINGLE n 1.085 0.0150 0.944 0.0114 +TNN CAA HAA SINGLE n 1.092 0.0100 0.971 0.0159 +TNN CAA HAB SINGLE n 1.092 0.0100 0.971 0.0159 +TNN CAA HAC SINGLE n 1.092 0.0100 0.971 0.0159 +TNN OAF HBJ SINGLE n 0.966 0.0059 0.851 0.0200 +TNN NAR HAR SINGLE n 1.013 0.0120 0.871 0.0200 +TNN CBH HBH SINGLE n 1.092 0.0100 0.982 0.0140 +TNN CAN HAN SINGLE n 1.085 0.0150 0.949 0.0200 +TNN CAM HAM SINGLE n 1.085 0.0150 0.949 0.0200 +TNN CBG HBG SINGLE n 1.092 0.0100 0.990 0.0143 +TNN OAH HAH SINGLE n 0.972 0.0180 0.832 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -153,109 +214,110 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -TNN CBF CAB HAF 109.504 1.50 -TNN CBF CAB HAD 109.504 1.50 -TNN CBF CAB HAE 109.504 1.50 -TNN HAF CAB HAD 109.399 1.50 -TNN HAF CAB HAE 109.399 1.50 -TNN HAD CAB HAE 109.399 1.50 -TNN CAB CBF OAG 109.542 2.20 -TNN CAB CBF CBJ 112.350 2.24 -TNN CAB CBF HBF 109.278 1.50 -TNN OAG CBF CBJ 110.254 2.96 -TNN OAG CBF HBF 108.198 1.81 -TNN CBJ CBF HBF 109.514 1.50 -TNN CBF OAG HAG 109.133 3.00 -TNN CBF CBJ OAT 114.393 1.66 -TNN CBF CBJ CBI 119.984 1.83 -TNN CBF CBJ CBH 115.015 2.07 -TNN OAT CBJ CBI 59.525 1.50 -TNN OAT CBJ CBH 115.323 1.82 -TNN CBI CBJ CBH 119.493 2.89 -TNN CBJ OAT CBI 60.944 1.50 -TNN CBJ CBI OAT 59.525 1.50 -TNN CBJ CBI CAY 117.449 2.07 -TNN CBJ CBI CBG 119.984 1.83 -TNN OAT CBI CAY 116.490 1.58 -TNN OAT CBI CBG 114.393 1.66 -TNN CAY CBI CBG 115.404 1.85 -TNN CBI CAY CAQ 120.835 1.76 -TNN CBI CAY CAX 119.659 1.50 -TNN CAQ CAY CAX 119.506 1.50 -TNN CAY CAQ CAU 120.561 1.50 -TNN CAY CAQ HAQ 119.236 1.50 -TNN CAU CAQ HAQ 120.203 1.50 -TNN CAQ CAU OAE 121.380 3.00 -TNN CAQ CAU CBC 120.120 1.50 -TNN OAE CAU CBC 118.500 2.42 -TNN CAU OAE HBI 120.000 3.00 -TNN CAU CBC CAZ 118.563 1.50 -TNN CAU CBC CBE 119.930 1.64 -TNN CAZ CBC CBE 121.508 1.50 -TNN CBC CAZ OAC 120.749 1.50 -TNN CBC CAZ CBB 118.592 1.50 -TNN OAC CAZ CBB 120.659 1.50 -TNN CAZ CBB CAP 119.011 1.50 -TNN CAZ CBB CBD 120.623 1.50 -TNN CAP CBB CBD 120.366 1.50 -TNN CBB CAP CAO 121.356 1.50 -TNN CBB CAP HAP 119.548 1.50 -TNN CAO CAP HAP 119.096 1.50 -TNN CAP CAO CAW 119.593 1.50 -TNN CAP CAO HAO 120.244 1.50 -TNN CAW CAO HAO 120.164 1.50 -TNN CAO CAW OAS 125.126 1.50 -TNN CAO CAW CAV 119.668 1.50 -TNN OAS CAW CAV 115.206 1.50 -TNN CAW OAS CAA 117.412 1.50 -TNN OAS CAA HAA 109.428 1.50 -TNN OAS CAA HAB 109.428 1.50 -TNN OAS CAA HAC 109.428 1.50 -TNN HAA CAA HAB 109.509 1.50 -TNN HAA CAA HAC 109.509 1.50 -TNN HAB CAA HAC 109.509 1.50 -TNN CAW CAV OAF 121.369 3.00 -TNN CAW CAV CBD 120.142 1.50 -TNN OAF CAV CBD 118.489 2.42 -TNN CAV OAF HBJ 120.000 3.00 -TNN CBB CBD CAV 118.876 1.50 -TNN CBB CBD CBA 120.524 1.50 -TNN CAV CBD CBA 120.600 1.50 -TNN CBD CBA OAD 119.721 1.50 -TNN CBD CBA CBE 119.677 1.50 -TNN OAD CBA CBE 120.601 1.50 -TNN CBC CBE CBA 119.075 1.61 -TNN CBC CBE CAX 119.799 1.50 -TNN CBA CBE CAX 121.126 1.50 -TNN CAY CAX CBE 120.084 1.50 -TNN CAY CAX NAR 119.485 1.50 -TNN CBE CAX NAR 120.431 1.72 -TNN CAX NAR CBH 119.824 3.00 -TNN CAX NAR HAR 120.622 1.74 -TNN CBH NAR HAR 119.554 2.75 -TNN CBJ CBH NAR 109.471 3.00 -TNN CBJ CBH CAL 109.471 3.00 -TNN CBJ CBH HBH 108.600 1.50 -TNN NAR CBH CAL 110.476 1.50 -TNN NAR CBH HBH 109.078 1.50 -TNN CAL CBH HBH 107.865 1.50 -TNN CBH CAL CAJ 176.950 1.93 -TNN CAN CAJ CAL 180.000 3.00 -TNN CAJ CAN CAM 121.532 2.85 -TNN CAJ CAN HAN 118.256 1.50 -TNN CAM CAN HAN 120.212 1.60 -TNN CAN CAM CAI 121.955 1.96 -TNN CAN CAM HAM 118.952 1.60 -TNN CAI CAM HAM 119.093 1.79 -TNN CAM CAI CAK 173.864 2.06 -TNN CBG CAK CAI 180.000 3.00 -TNN CBI CBG CAK 109.471 3.00 -TNN CBI CBG OAH 110.254 2.96 -TNN CBI CBG HBG 109.514 1.50 -TNN CAK CBG OAH 109.931 1.50 -TNN CAK CBG HBG 108.669 1.50 -TNN OAH CBG HBG 108.816 1.50 -TNN CBG OAH HAH 109.233 2.58 +TNN CBF CAB HAF 109.506 1.50 +TNN CBF CAB HAD 109.506 1.50 +TNN CBF CAB HAE 109.506 1.50 +TNN HAF CAB HAD 109.379 1.50 +TNN HAF CAB HAE 109.379 1.50 +TNN HAD CAB HAE 109.379 1.50 +TNN CAB CBF OAG 109.673 3.00 +TNN CAB CBF CBJ 113.289 3.00 +TNN CAB CBF HBF 108.988 3.00 +TNN OAG CBF CBJ 110.795 3.00 +TNN OAG CBF HBF 108.190 3.00 +TNN CBJ CBF HBF 109.560 1.87 +TNN CBF OAG HAG 109.071 3.00 +TNN CBF CBJ OAT 114.285 2.55 +TNN CBF CBJ CBI 120.052 3.00 +TNN CBF CBJ CBH 115.056 3.00 +TNN OAT CBJ CBI 59.537 1.50 +TNN OAT CBJ CBH 115.458 3.00 +TNN CBI CBJ CBH 119.513 3.00 +TNN CBJ OAT CBI 60.927 1.50 +TNN CBJ CBI OAT 59.537 1.50 +TNN CBJ CBI CAY 117.740 3.00 +TNN CBJ CBI CBG 120.052 3.00 +TNN OAT CBI CAY 116.825 3.00 +TNN OAT CBI CBG 114.285 2.55 +TNN CAY CBI CBG 114.626 3.00 +TNN CBI CAY CAQ 121.005 3.00 +TNN CBI CAY CAX 119.362 2.42 +TNN CAQ CAY CAX 119.633 1.78 +TNN CAY CAQ CAU 120.680 1.50 +TNN CAY CAQ HAQ 119.396 1.50 +TNN CAU CAQ HAQ 119.924 1.50 +TNN CAQ CAU OAE 118.851 3.00 +TNN CAQ CAU CBC 119.851 2.80 +TNN OAE CAU CBC 121.298 1.85 +TNN CAU OAE HBI 107.838 3.00 +TNN CAU CBC CAZ 118.360 1.67 +TNN CAU CBC CBE 120.247 3.00 +TNN CAZ CBC CBE 121.393 1.50 +TNN CBC CAZ OAC 120.686 1.50 +TNN CBC CAZ CBB 118.758 1.50 +TNN OAC CAZ CBB 120.556 1.50 +TNN CAZ CBB CAP 118.787 1.50 +TNN CAZ CBB CBD 120.649 1.50 +TNN CAP CBB CBD 120.564 1.50 +TNN CBB CAP CAO 121.122 1.50 +TNN CBB CAP HAP 119.704 1.50 +TNN CAO CAP HAP 119.174 1.50 +TNN CAP CAO CAW 119.803 1.50 +TNN CAP CAO HAO 120.183 1.50 +TNN CAW CAO HAO 120.014 1.50 +TNN CAO CAW OAS 125.192 1.50 +TNN CAO CAW CAV 119.505 1.50 +TNN OAS CAW CAV 115.302 1.50 +TNN CAW OAS CAA 117.382 1.50 +TNN OAS CAA HAA 109.437 1.50 +TNN OAS CAA HAB 109.437 1.50 +TNN OAS CAA HAC 109.437 1.50 +TNN HAA CAA HAB 109.501 1.55 +TNN HAA CAA HAC 109.501 1.55 +TNN HAB CAA HAC 109.501 1.55 +TNN CAW CAV OAF 117.915 3.00 +TNN CAW CAV CBD 120.030 1.50 +TNN OAF CAV CBD 122.055 1.50 +TNN CAV OAF HBJ 108.140 3.00 +TNN CBB CBD CAV 118.976 1.50 +TNN CBB CBD CBA 120.551 1.50 +TNN CAV CBD CBA 120.474 1.67 +TNN CBD CBA OAD 119.525 1.50 +TNN CBD CBA CBE 119.634 1.50 +TNN OAD CBA CBE 120.841 1.50 +TNN CBC CBE CBA 119.015 2.19 +TNN CBC CBE CAX 119.363 1.50 +TNN CBA CBE CAX 121.622 1.50 +TNN CAY CAX CBE 120.226 1.50 +TNN CAY CAX NAR 119.716 1.62 +TNN CBE CAX NAR 120.059 1.58 +TNN CAX NAR CBH 120.360 3.00 +TNN CAX NAR HAR 119.701 3.00 +TNN CBH NAR HAR 119.939 1.70 +TNN CBJ CBH NAR 111.502 3.00 +TNN CBJ CBH CAL 108.171 1.50 +TNN CBJ CBH HBH 108.670 2.46 +TNN NAR CBH CAL 110.127 2.66 +TNN NAR CBH HBH 109.106 1.50 +TNN CAL CBH HBH 107.869 1.50 +TNN CBH CAL CAJ 180.000 3.00 +TNN CAN CAJ CAL 180.000 3.00 +TNN CAJ CAN CAM 121.292 3.00 +TNN CAJ CAN HAN 119.374 3.00 +TNN CAM CAN HAN 119.334 1.92 +TNN CAN CAM CAI 121.762 3.00 +TNN CAN CAM HAM 119.227 1.92 +TNN CAI CAM HAM 119.011 2.06 +TNN CAM CAI CAK 180.000 3.00 +TNN CBG CAK CAI 180.000 3.00 +TNN CBI CBG CAK 109.937 3.00 +TNN CBI CBG OAH 110.795 3.00 +TNN CBI CBG HBG 109.560 1.87 +TNN CAK CBG OAH 109.549 2.43 +TNN CAK CBG HBG 108.741 2.00 +TNN OAH CBG HBG 108.754 1.61 +TNN CBG OAH HAH 109.042 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -266,43 +328,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -TNN sp3_sp3_16 HAF CAB CBF OAG 180.000 10.0 3 -TNN sp2_sp2_9 CBC CAZ CBB CBD 0.000 5.0 2 -TNN const_34 CAU CBC CBE CBA 180.000 10.0 2 -TNN const_45 CAZ CBB CBD CBA 0.000 10.0 2 -TNN const_sp2_sp2_2 CAO CAP CBB CAZ 180.000 5.0 2 -TNN const_47 CAP CBB CBD CBA 180.000 10.0 2 -TNN const_sp2_sp2_5 CAW CAO CAP CBB 0.000 5.0 2 -TNN const_10 CAP CAO CAW OAS 180.000 10.0 2 -TNN sp3_sp3_56 HAA CAA OAS CAW -60.000 10.0 3 -TNN const_16 OAF CAV CAW OAS 0.000 10.0 2 -TNN sp2_sp2_25 CAW CAV OAF HBJ 180.000 5.0 2 -TNN other_tor_2 CAL CAJ CAN HAN -90.000 10.0 1 -TNN const_19 OAF CAV CBD CBB 180.000 10.0 2 -TNN sp3_sp3_28 CAB CBF CBJ OAT 180.000 10.0 3 -TNN sp3_sp3_31 OAG CBF CBJ OAT 60.000 10.0 3 -TNN sp2_sp2_16 OAD CBA CBD CAV 0.000 5.0 2 -TNN sp2_sp2_20 OAD CBA CBE CAX 0.000 5.0 2 -TNN const_37 CAY CAX CBE CBC 0.000 10.0 2 -TNN sp2_sp2_2 CAY CAX NAR HAR 180.000 5.0 2 -TNN sp2_sp3_9 CAX NAR CBH HBH -120.000 10.0 6 -TNN other_tor_5 CAN CAJ CAL CBH 180.000 10.0 1 -TNN sp2_sp2_28 CAI CAM CAN HAN 0.000 5.0 2 -TNN sp2_sp2_30 HAM CAM CAN HAN 180.000 5.0 2 -TNN sp3_sp3_60 CAK CBG OAH HAH 60.000 10.0 3 -TNN other_tor_6 CAM CAI CAK CBG 180.000 10.0 1 -TNN other_tor_6 CAM CAI CAK CBG 180.000 10.0 1 -TNN sp3_sp3_44 HBH CBH CBJ CBF 60.000 10.0 3 -TNN sp3_sp3_13 CAY CBI OAT CBJ -60.000 10.0 3 -TNN sp3_sp3_9 CBG CBI CBJ OAT 60.000 10.0 3 -TNN sp3_sp3_18 HAF CAB CBF HBF 60.000 10.0 3 -TNN sp3_sp3_49 OAH CBG CBI CBJ 60.000 10.0 3 -TNN const_41 CBE CAX CAY CAQ 0.000 10.0 2 -TNN const_43 NAR CAX CAY CAQ 180.000 10.0 2 -TNN const_22 CAU CAQ CAY CBI 180.000 10.0 2 -TNN const_26 CAY CAQ CAU OAE 180.000 10.0 2 -TNN const_32 OAE CAU CBC CAZ 0.000 10.0 2 -TNN sp2_sp2_24 CAV CAW OAS CAA 0.000 5.0 2 +TNN sp3_sp3_1 HAF CAB CBF OAG 180.000 10.0 3 +TNN sp2_sp2_1 OAC CAZ CBC CAU 0.000 5.0 1 +TNN const_0 CAU CBC CBE CBA 180.000 0.0 1 +TNN sp2_sp2_2 OAC CAZ CBB CAP 0.000 5.0 1 +TNN const_1 CAO CAP CBB CAZ 180.000 0.0 1 +TNN const_2 CAZ CBB CBD CAV 180.000 0.0 1 +TNN const_3 CAW CAO CAP CBB 0.000 0.0 1 +TNN const_4 CAP CAO CAW OAS 180.000 0.0 1 +TNN sp2_sp2_3 CAO CAW OAS CAA 180.000 5.0 2 +TNN const_5 OAF CAV CAW OAS 0.000 0.0 1 +TNN sp2_sp3_1 HAA CAA OAS CAW -60.000 20.0 3 +TNN sp2_sp2_4 CAW CAV OAF HBJ 180.000 5.0 2 +TNN const_6 OAF CAV CBD CBB 180.000 0.0 1 +TNN sp3_sp3_2 CAB CBF OAG HAG 180.000 10.0 3 +TNN sp3_sp3_3 CAB CBF CBJ OAT 180.000 10.0 3 +TNN sp2_sp2_5 OAD CBA CBD CBB 180.000 5.0 1 +TNN sp2_sp2_6 OAD CBA CBE CBC 180.000 5.0 1 +TNN const_7 CAY CAX CBE CBC 0.000 0.0 1 +TNN sp2_sp2_7 CAY CAX NAR CBH 0.000 5.0 1 +TNN sp2_sp3_2 CAX NAR CBH CAL 120.000 20.0 6 +TNN sp2_sp2_8 CAI CAM CAN CAJ 180.000 5.0 2 +TNN sp3_sp3_4 CAK CBG OAH HAH 60.000 10.0 3 +TNN sp3_sp3_5 CAL CBH CBJ CBF 180.000 10.0 3 +TNN sp3_sp3_6 CBF CBJ OAT CBI -60.000 10.0 3 +TNN sp3_sp3_7 CBG CBI CBJ CBF -60.000 10.0 3 +TNN sp3_sp3_8 CBG CBI OAT CBJ 60.000 10.0 3 +TNN sp3_sp3_9 CAK CBG CBI CBJ 180.000 10.0 3 +TNN sp2_sp3_3 CAQ CAY CBI CBG 60.000 20.0 6 +TNN const_8 CBE CAX CAY CBI 180.000 0.0 1 +TNN const_9 CAU CAQ CAY CBI 180.000 0.0 1 +TNN const_10 CAY CAQ CAU OAE 180.000 0.0 1 +TNN const_11 OAE CAU CBC CAZ 0.000 0.0 1 +TNN sp2_sp2_9 CAQ CAU OAE HBI 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -311,79 +370,115 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -TNN chir_1 CBF OAG CBJ CAB negative -TNN chir_2 CBJ OAT CBI CBF negative -TNN chir_3 CBI OAT CBJ CBG positive -TNN chir_4 CBH NAR CBJ CAL positive -TNN chir_5 CBG OAH CBI CAK negative +TNN chir_1 CBF OAG CBJ CAB negative +TNN chir_2 CBJ OAT CBI CBF negative +TNN chir_3 CBI OAT CBJ CBG positive +TNN chir_4 CBH NAR CBJ CAL positive +TNN chir_5 CBG OAH CBI CAK negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -TNN plan-1 CAQ 0.020 -TNN plan-1 CAU 0.020 -TNN plan-1 CAX 0.020 -TNN plan-1 CAY 0.020 -TNN plan-1 CAZ 0.020 -TNN plan-1 CBA 0.020 -TNN plan-1 CBC 0.020 -TNN plan-1 CBE 0.020 -TNN plan-1 CBI 0.020 -TNN plan-1 HAQ 0.020 -TNN plan-1 NAR 0.020 -TNN plan-1 OAE 0.020 -TNN plan-2 CAO 0.020 -TNN plan-2 CAP 0.020 -TNN plan-2 CAV 0.020 -TNN plan-2 CAW 0.020 -TNN plan-2 CAZ 0.020 -TNN plan-2 CBA 0.020 -TNN plan-2 CBB 0.020 -TNN plan-2 CBD 0.020 -TNN plan-2 HAO 0.020 -TNN plan-2 HAP 0.020 -TNN plan-2 OAF 0.020 -TNN plan-2 OAS 0.020 -TNN plan-3 CAZ 0.020 -TNN plan-3 CBB 0.020 -TNN plan-3 CBC 0.020 -TNN plan-3 OAC 0.020 -TNN plan-4 CBA 0.020 -TNN plan-4 CBD 0.020 -TNN plan-4 CBE 0.020 -TNN plan-4 OAD 0.020 -TNN plan-5 CAX 0.020 -TNN plan-5 CBH 0.020 -TNN plan-5 HAR 0.020 -TNN plan-5 NAR 0.020 -TNN plan-6 CAJ 0.020 -TNN plan-6 CAM 0.020 -TNN plan-6 CAN 0.020 -TNN plan-6 HAN 0.020 -TNN plan-7 CAI 0.020 -TNN plan-7 CAM 0.020 -TNN plan-7 CAN 0.020 -TNN plan-7 HAM 0.020 +TNN plan-1 CAQ 0.020 +TNN plan-1 CAU 0.020 +TNN plan-1 CAX 0.020 +TNN plan-1 CAY 0.020 +TNN plan-1 CAZ 0.020 +TNN plan-1 CBA 0.020 +TNN plan-1 CBC 0.020 +TNN plan-1 CBE 0.020 +TNN plan-1 CBI 0.020 +TNN plan-1 HAQ 0.020 +TNN plan-1 NAR 0.020 +TNN plan-1 OAE 0.020 +TNN plan-2 CAO 0.020 +TNN plan-2 CAP 0.020 +TNN plan-2 CAV 0.020 +TNN plan-2 CAW 0.020 +TNN plan-2 CAZ 0.020 +TNN plan-2 CBA 0.020 +TNN plan-2 CBB 0.020 +TNN plan-2 CBD 0.020 +TNN plan-2 HAO 0.020 +TNN plan-2 HAP 0.020 +TNN plan-2 OAF 0.020 +TNN plan-2 OAS 0.020 +TNN plan-3 CAZ 0.020 +TNN plan-3 CBB 0.020 +TNN plan-3 CBC 0.020 +TNN plan-3 OAC 0.020 +TNN plan-4 CBA 0.020 +TNN plan-4 CBD 0.020 +TNN plan-4 CBE 0.020 +TNN plan-4 OAD 0.020 +TNN plan-5 CAX 0.020 +TNN plan-5 CBH 0.020 +TNN plan-5 HAR 0.020 +TNN plan-5 NAR 0.020 +TNN plan-6 CAJ 0.020 +TNN plan-6 CAM 0.020 +TNN plan-6 CAN 0.020 +TNN plan-6 HAN 0.020 +TNN plan-7 CAI 0.020 +TNN plan-7 CAM 0.020 +TNN plan-7 CAN 0.020 +TNN plan-7 HAM 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +TNN ring-1 CBC NO +TNN ring-1 CAZ NO +TNN ring-1 CBB NO +TNN ring-1 CBD NO +TNN ring-1 CBA NO +TNN ring-1 CBE NO +TNN ring-2 CAY YES +TNN ring-2 CAQ YES +TNN ring-2 CAU YES +TNN ring-2 CBC YES +TNN ring-2 CBE YES +TNN ring-2 CAX YES +TNN ring-3 CBB YES +TNN ring-3 CAP YES +TNN ring-3 CAO YES +TNN ring-3 CAW YES +TNN ring-3 CAV YES +TNN ring-3 CBD YES +TNN ring-4 CBJ NO +TNN ring-4 CBI NO +TNN ring-4 CAY NO +TNN ring-4 CAX NO +TNN ring-4 NAR NO +TNN ring-4 CBH NO +TNN ring-5 CBJ NO +TNN ring-5 OAT NO +TNN ring-5 CBI NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -TNN SMILES ACDLabs 12.01 CC(O)C15OC16c4cc(O)c3C(=O)c2ccc(OC)c(O)c2C(=O)c3c4NC5C#CC=CC#CC6O -TNN InChI InChI 1.03 InChI=1S/C27H19NO8/c1-12(29)26-17-7-5-3-4-6-8-18(31)27(26,36-26)14-11-15(30)20-21(22(14)28-17)25(34)19-13(23(20)32)9-10-16(35-2)24(19)33/h3-4,9-12,17-18,28-31,33H,1-2H3/b4-3-/t12-,17+,18-,26+,27+/m1/s1 -TNN InChIKey InChI 1.03 DJOMZYYFFHCVSQ-UBZKRVARSA-N -TNN SMILES_CANONICAL CACTVS 3.385 COc1ccc2C(=O)c3c(O)cc4c(N[C@H]5C#C\C=C/C#C[C@@H](O)[C@@]46O[C@@]56[C@@H](C)O)c3C(=O)c2c1O -TNN SMILES CACTVS 3.385 COc1ccc2C(=O)c3c(O)cc4c(N[CH]5C#CC=CC#C[CH](O)[C]46O[C]56[CH](C)O)c3C(=O)c2c1O -TNN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C[C@H]([C@]12[C@@H]3C#C/C=C\C#C[C@H]([C@@]1(O2)c4cc(c5c(c4N3)C(=O)c6c(ccc(c6O)OC)C5=O)O)O)O -TNN SMILES "OpenEye OEToolkits" 2.0.6 CC(C12C3C#CC=CC#CC(C1(O2)c4cc(c5c(c4N3)C(=O)c6c(ccc(c6O)OC)C5=O)O)O)O +TNN SMILES ACDLabs 12.01 "CC(O)C15OC16c4cc(O)c3C(=O)c2ccc(OC)c(O)c2C(=O)c3c4NC5C#CC=CC#CC6O" +TNN InChI InChI 1.03 "InChI=1S/C27H19NO8/c1-12(29)26-17-7-5-3-4-6-8-18(31)27(26,36-26)14-11-15(30)20-21(22(14)28-17)25(34)19-13(23(20)32)9-10-16(35-2)24(19)33/h3-4,9-12,17-18,28-31,33H,1-2H3/b4-3-/t12-,17+,18-,26+,27+/m1/s1" +TNN InChIKey InChI 1.03 DJOMZYYFFHCVSQ-UBZKRVARSA-N +TNN SMILES_CANONICAL CACTVS 3.385 "COc1ccc2C(=O)c3c(O)cc4c(N[C@H]5C#C\C=C/C#C[C@@H](O)[C@@]46O[C@@]56[C@@H](C)O)c3C(=O)c2c1O" +TNN SMILES CACTVS 3.385 "COc1ccc2C(=O)c3c(O)cc4c(N[CH]5C#CC=CC#C[CH](O)[C]46O[C]56[CH](C)O)c3C(=O)c2c1O" +TNN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]([C@]12[C@@H]3C#C/C=C\C#C[C@H]([C@@]1(O2)c4cc(c5c(c4N3)C(=O)c6c(ccc(c6O)OC)C5=O)O)O)O" +TNN SMILES "OpenEye OEToolkits" 2.0.6 "CC(C12C3C#CC=CC#CC(C1(O2)c4cc(c5c(c4N3)C(=O)c6c(ccc(c6O)OC)C5=O)O)O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -TNN acedrg 243 "dictionary generator" -TNN acedrg_database 11 "data source" -TNN rdkit 2017.03.2 "Chemoinformatics tool" -TNN refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TNN acedrg 326 "dictionary generator" +TNN acedrg_database 12 "data source" +TNN rdkit 2023.03.3 "Chemoinformatics tool" +TNN servalcat 0.4.120 'optimization tool' diff --git a/t/TO1.cif b/t/TO1.cif index f57a58d5c..9cfe01889 100644 --- a/t/TO1.cif +++ b/t/TO1.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,99 +7,140 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -TO1 TO1 4-amino-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile NON-POLYMER 34 21 . -# +TO1 TO1 "4-amino-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" NON-POLYMER 34 21 . + data_comp_TO1 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -TO1 C C CH1 0 -18.757 -3.318 3.623 -TO1 N N NR5 0 -17.820 -3.540 2.515 -TO1 O O O2 0 -18.720 -1.958 4.015 -TO1 C2 C CR56 0 -17.744 -4.692 1.774 -TO1 N2 N NRD6 0 -18.497 -5.800 1.946 -TO1 O2 O OH1 0 -19.643 -4.597 5.483 -TO1 C3 C CR16 0 -18.193 -6.765 1.079 -TO1 N3 N NRD6 0 -17.272 -6.764 0.103 -TO1 O3 O OH1 0 -17.748 -3.475 7.124 -TO1 C4 C CR6 0 -16.524 -5.650 -0.059 -TO1 N4 N NSP 0 -14.354 -2.090 -0.397 -TO1 O4 O OH1 0 -16.378 -0.590 4.762 -TO1 C5 C CR56 0 -16.743 -4.541 0.801 -TO1 N5 N NH2 0 -15.606 -5.658 -1.036 -TO1 C6 C CR5 0 -16.208 -3.219 0.983 -TO1 C7 C CR15 0 -16.881 -2.632 2.029 -TO1 C8 C CSP 0 -15.170 -2.598 0.233 -TO1 C9 C CH1 0 -18.451 -4.156 4.868 -TO1 C10 C CH1 0 -17.661 -3.173 5.736 -TO1 C11 C CH1 0 -18.356 -1.845 5.414 -TO1 C12 C CH2 0 -17.509 -0.608 5.621 -TO1 H H H 0 -19.673 -3.541 3.312 -TO1 HO2 H H 0 -19.447 -5.084 6.151 -TO1 H3 H H 0 -18.697 -7.560 1.162 -TO1 HO3 H H 0 -17.327 -2.881 7.560 -TO1 HO4 H H 0 -15.839 0.009 5.027 -TO1 HN5 H H 0 -15.083 -4.967 -1.151 -TO1 HN5A H H 0 -15.530 -6.359 -1.560 -TO1 H7 H H 0 -16.739 -1.767 2.368 -TO1 H9 H H 0 -17.885 -4.938 4.632 -TO1 H10 H H 0 -16.712 -3.148 5.450 -TO1 H11 H H 0 -19.174 -1.767 5.951 -TO1 H12 H H 0 -18.056 0.189 5.451 -TO1 H12A H H 0 -17.207 -0.576 6.554 +TO1 C C C CH1 0 -18.673 -3.418 3.660 +TO1 N N N NH0 0 -17.742 -3.662 2.577 +TO1 O O O O2 0 -18.823 -2.011 3.871 +TO1 C2 C2 C CR56 0 -17.798 -4.721 1.704 +TO1 N2 N2 N N20 0 -18.724 -5.701 1.702 +TO1 O2 O2 O OH1 0 -19.373 -4.665 5.596 +TO1 C3 C3 C CR16 0 -18.521 -6.589 0.735 +TO1 N3 N3 N N20 0 -17.554 -6.623 -0.189 +TO1 O3 O3 O OH1 0 -17.857 -3.006 7.174 +TO1 C4 C4 C CR6 0 -16.635 -5.637 -0.175 +TO1 N4 N4 N NSP 0 -13.904 -2.519 0.033 +TO1 O4 O4 O OH1 0 -16.839 -0.128 4.483 +TO1 C5 C5 C CR56 0 -16.736 -4.619 0.810 +TO1 N5 N5 N NH2 0 -15.667 -5.675 -1.102 +TO1 C6 C6 C CR5 0 -16.008 -3.436 1.175 +TO1 C7 C7 C CR15 0 -16.650 -2.885 2.255 +TO1 C8 C8 C CSP 0 -14.842 -2.928 0.542 +TO1 C9 C9 C CH1 0 -18.258 -4.040 4.988 +TO1 C10 C10 C CH1 0 -17.709 -2.834 5.768 +TO1 C11 C11 C CH1 0 -18.574 -1.677 5.252 +TO1 C12 C12 C CH2 0 -17.967 -0.292 5.327 +TO1 H H H H 0 -19.564 -3.776 3.402 +TO1 HO2 HO2 H H 0 -19.131 -5.106 6.270 +TO1 H3 H3 H H 0 -19.147 -7.296 0.694 +TO1 HO3 HO3 H H 0 -17.434 -2.412 7.593 +TO1 HO4 HO4 H H 0 -16.544 0.661 4.566 +TO1 HN5 HN5 H H 0 -15.648 -6.329 -1.692 +TO1 HN5A HN5A H H 0 -15.048 -5.056 -1.134 +TO1 H7 H7 H H 0 -16.387 -2.098 2.701 +TO1 H9 H9 H H 0 -17.535 -4.701 4.838 +TO1 H10 H10 H H 0 -16.751 -2.693 5.546 +TO1 H11 H11 H H 0 -19.437 -1.670 5.744 +TO1 H12 H12 H H 0 -18.650 0.364 5.079 +TO1 H12A H12A H H 0 -17.706 -0.101 6.253 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +TO1 C C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>,3|H<1>} +TO1 N N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H){1|C<2>,1|H<1>,1|O<2>,2|C<3>,2|C<4>} +TO1 O O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +TO1 C2 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<2>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +TO1 N2 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,3|C<3>} +TO1 O2 O(C[5]C[5]2H)(H) +TO1 C3 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +TO1 N3 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){2|C<3>} +TO1 O3 O(C[5]C[5]2H)(H) +TO1 C4 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NHH){1|C<2>,1|C<3>,1|H<1>,1|N<2>,1|N<3>} +TO1 N4 N(CC[5a]) +TO1 O4 O(CC[5]HH)(H) +TO1 C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]N){1|C<3>,1|C<4>,1|H<1>} +TO1 N5 N(C[6a]C[5a,6a]N[6a])(H)2 +TO1 C6 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN){1|C<4>,1|N<3>,2|N<2>} +TO1 C7 C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +TO1 C8 C(C[5a]C[5a,6a]C[5a])(N) +TO1 C9 C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +TO1 C10 C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +TO1 C11 C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +TO1 C12 C(C[5]C[5]O[5]H)(OH)(H)2 +TO1 H H(C[5]N[5a]C[5]O[5]) +TO1 HO2 H(OC[5]) +TO1 H3 H(C[6a]N[6a]2) +TO1 HO3 H(OC[5]) +TO1 HO4 H(OC) +TO1 HN5 H(NC[6a]H) +TO1 HN5A H(NC[6a]H) +TO1 H7 H(C[5a]C[5a]N[5a]) +TO1 H9 H(C[5]C[5]2O) +TO1 H10 H(C[5]C[5]2O) +TO1 H11 H(C[5]C[5]O[5]C) +TO1 H12 H(CC[5]HO) +TO1 H12A H(CC[5]HO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -TO1 C N SINGLE n 1.458 0.0155 1.458 0.0155 -TO1 C O SINGLE n 1.412 0.0100 1.412 0.0100 -TO1 C C9 SINGLE n 1.527 0.0100 1.527 0.0100 -TO1 N C2 SINGLE y 1.369 0.0100 1.369 0.0100 -TO1 N C7 SINGLE y 1.390 0.0100 1.390 0.0100 -TO1 O C11 SINGLE n 1.451 0.0100 1.451 0.0100 -TO1 C2 N2 DOUBLE y 1.346 0.0100 1.346 0.0100 -TO1 C2 C5 SINGLE y 1.397 0.0119 1.397 0.0119 -TO1 N2 C3 SINGLE y 1.329 0.0100 1.329 0.0100 -TO1 O2 C9 SINGLE n 1.411 0.0100 1.411 0.0100 -TO1 C3 N3 DOUBLE y 1.339 0.0100 1.339 0.0100 -TO1 N3 C4 SINGLE y 1.347 0.0100 1.347 0.0100 -TO1 O3 C10 SINGLE n 1.422 0.0100 1.422 0.0100 -TO1 C4 C5 DOUBLE y 1.415 0.0101 1.415 0.0101 -TO1 C4 N5 SINGLE n 1.339 0.0100 1.339 0.0100 -TO1 N4 C8 TRIPLE n 1.149 0.0200 1.149 0.0200 -TO1 O4 C12 SINGLE n 1.421 0.0131 1.421 0.0131 -TO1 C5 C6 SINGLE y 1.438 0.0100 1.438 0.0100 -TO1 C6 C7 DOUBLE y 1.379 0.0200 1.379 0.0200 -TO1 C6 C8 SINGLE n 1.423 0.0100 1.423 0.0100 -TO1 C9 C10 SINGLE n 1.531 0.0100 1.531 0.0100 -TO1 C10 C11 SINGLE n 1.535 0.0100 1.535 0.0100 -TO1 C11 C12 SINGLE n 1.511 0.0177 1.511 0.0177 -TO1 C H SINGLE n 1.089 0.0100 0.993 0.0200 -TO1 O2 HO2 SINGLE n 0.970 0.0120 0.849 0.0200 -TO1 C3 H3 SINGLE n 1.082 0.0130 0.945 0.0200 -TO1 O3 HO3 SINGLE n 0.970 0.0120 0.849 0.0200 -TO1 O4 HO4 SINGLE n 0.970 0.0120 0.848 0.0200 -TO1 N5 HN5 SINGLE n 1.016 0.0100 0.877 0.0200 -TO1 N5 HN5A SINGLE n 1.016 0.0100 0.877 0.0200 -TO1 C7 H7 SINGLE n 1.082 0.0130 0.941 0.0142 -TO1 C9 H9 SINGLE n 1.089 0.0100 0.994 0.0200 -TO1 C10 H10 SINGLE n 1.089 0.0100 0.992 0.0200 -TO1 C11 H11 SINGLE n 1.089 0.0100 0.981 0.0200 -TO1 C12 H12 SINGLE n 1.089 0.0100 0.981 0.0200 -TO1 C12 H12A SINGLE n 1.089 0.0100 0.981 0.0200 +TO1 C N SINGLE n 1.445 0.0100 1.445 0.0100 +TO1 C O SINGLE n 1.428 0.0100 1.428 0.0100 +TO1 C C9 SINGLE n 1.519 0.0100 1.519 0.0100 +TO1 N C2 SINGLE y 1.370 0.0100 1.370 0.0100 +TO1 N C7 SINGLE y 1.377 0.0100 1.377 0.0100 +TO1 O C11 SINGLE n 1.444 0.0100 1.444 0.0100 +TO1 C2 N2 DOUBLE y 1.347 0.0100 1.347 0.0100 +TO1 C2 C5 SINGLE y 1.390 0.0100 1.390 0.0100 +TO1 N2 C3 SINGLE y 1.329 0.0100 1.329 0.0100 +TO1 O2 C9 SINGLE n 1.412 0.0100 1.412 0.0100 +TO1 C3 N3 DOUBLE y 1.339 0.0100 1.339 0.0100 +TO1 N3 C4 SINGLE y 1.348 0.0100 1.348 0.0100 +TO1 O3 C10 SINGLE n 1.422 0.0100 1.422 0.0100 +TO1 C4 C5 DOUBLE y 1.416 0.0115 1.416 0.0115 +TO1 C4 N5 SINGLE n 1.339 0.0104 1.339 0.0104 +TO1 N4 C8 TRIPLE n 1.143 0.0100 1.143 0.0100 +TO1 O4 C12 SINGLE n 1.418 0.0110 1.418 0.0110 +TO1 C5 C6 SINGLE y 1.436 0.0100 1.436 0.0100 +TO1 C6 C7 DOUBLE y 1.376 0.0154 1.376 0.0154 +TO1 C6 C8 SINGLE n 1.421 0.0100 1.421 0.0100 +TO1 C9 C10 SINGLE n 1.532 0.0103 1.532 0.0103 +TO1 C10 C11 SINGLE n 1.532 0.0100 1.532 0.0100 +TO1 C11 C12 SINGLE n 1.511 0.0100 1.511 0.0100 +TO1 C H SINGLE n 1.092 0.0100 0.994 0.0114 +TO1 O2 HO2 SINGLE n 0.972 0.0180 0.839 0.0200 +TO1 C3 H3 SINGLE n 1.085 0.0150 0.946 0.0200 +TO1 O3 HO3 SINGLE n 0.972 0.0180 0.839 0.0200 +TO1 O4 HO4 SINGLE n 0.972 0.0180 0.846 0.0200 +TO1 N5 HN5 SINGLE n 1.013 0.0120 0.880 0.0200 +TO1 N5 HN5A SINGLE n 1.013 0.0120 0.880 0.0200 +TO1 C7 H7 SINGLE n 1.085 0.0150 0.942 0.0157 +TO1 C9 H9 SINGLE n 1.092 0.0100 0.991 0.0200 +TO1 C10 H10 SINGLE n 1.092 0.0100 0.991 0.0200 +TO1 C11 H11 SINGLE n 1.092 0.0100 0.990 0.0200 +TO1 C12 H12 SINGLE n 1.092 0.0100 0.979 0.0200 +TO1 C12 H12A SINGLE n 1.092 0.0100 0.979 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -108,67 +148,68 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -TO1 N C O 108.583 1.50 -TO1 N C C9 113.659 1.50 -TO1 N C H 109.361 1.50 -TO1 O C C9 106.047 1.50 -TO1 O C H 109.807 1.50 -TO1 C9 C H 109.015 1.50 -TO1 C N C2 125.945 2.04 -TO1 C N C7 125.595 1.50 -TO1 C2 N C7 108.460 1.50 -TO1 C O C11 109.903 1.50 -TO1 N C2 N2 126.639 1.50 -TO1 N C2 C5 108.421 1.50 -TO1 N2 C2 C5 124.940 1.50 -TO1 C2 N2 C3 111.930 1.50 -TO1 C9 O2 HO2 109.103 2.13 -TO1 N2 C3 N3 129.276 1.50 -TO1 N2 C3 H3 115.383 1.50 -TO1 N3 C3 H3 115.341 1.50 -TO1 C3 N3 C4 118.047 1.50 -TO1 C10 O3 HO3 108.744 3.00 -TO1 N3 C4 C5 119.181 1.50 -TO1 N3 C4 N5 117.906 1.50 -TO1 C5 C4 N5 122.913 1.50 -TO1 C12 O4 HO4 109.007 3.00 -TO1 C2 C5 C4 116.626 1.50 -TO1 C2 C5 C6 106.875 1.50 -TO1 C4 C5 C6 136.499 2.28 -TO1 C4 N5 HN5 119.737 1.50 -TO1 C4 N5 HN5A 119.737 1.50 -TO1 HN5 N5 HN5A 120.527 1.88 -TO1 C5 C6 C7 108.136 1.50 -TO1 C5 C6 C8 126.628 1.50 -TO1 C7 C6 C8 125.236 2.24 -TO1 N C7 C6 108.108 2.30 -TO1 N C7 H7 125.059 1.50 -TO1 C6 C7 H7 126.834 1.50 -TO1 N4 C8 C6 178.257 1.50 -TO1 C C9 O2 111.715 2.69 -TO1 C C9 C10 101.239 1.50 -TO1 C C9 H9 110.636 1.70 -TO1 O2 C9 C10 112.782 2.45 -TO1 O2 C9 H9 110.448 1.97 -TO1 C10 C9 H9 110.596 1.51 -TO1 O3 C10 C9 111.581 2.83 -TO1 O3 C10 C11 111.281 2.46 -TO1 O3 C10 H10 110.380 1.67 -TO1 C9 C10 C11 102.602 1.50 -TO1 C9 C10 H10 110.504 1.75 -TO1 C11 C10 H10 110.452 2.54 -TO1 O C11 C10 105.388 1.50 -TO1 O C11 C12 109.170 1.50 -TO1 O C11 H11 108.947 1.50 -TO1 C10 C11 C12 114.598 1.97 -TO1 C10 C11 H11 109.363 1.86 -TO1 C12 C11 H11 109.037 1.87 -TO1 O4 C12 C11 111.279 1.98 -TO1 O4 C12 H12 109.280 1.50 -TO1 O4 C12 H12A 109.280 1.50 -TO1 C11 C12 H12 109.326 2.00 -TO1 C11 C12 H12A 109.326 2.00 -TO1 H12 C12 H12A 108.248 2.26 +TO1 N C O 109.847 1.50 +TO1 N C C9 114.357 1.50 +TO1 N C H 109.269 1.50 +TO1 O C C9 106.114 1.65 +TO1 O C H 109.833 2.53 +TO1 C9 C H 109.222 1.50 +TO1 C N C2 125.757 1.50 +TO1 C N C7 126.068 1.50 +TO1 C2 N C7 108.175 1.50 +TO1 C O C11 109.502 2.85 +TO1 N C2 N2 126.792 1.50 +TO1 N C2 C5 108.175 1.50 +TO1 N2 C2 C5 125.033 1.50 +TO1 C2 N2 C3 111.889 1.50 +TO1 C9 O2 HO2 109.217 3.00 +TO1 N2 C3 N3 129.146 1.50 +TO1 N2 C3 H3 115.459 1.50 +TO1 N3 C3 H3 115.395 1.50 +TO1 C3 N3 C4 118.015 1.50 +TO1 C10 O3 HO3 109.389 3.00 +TO1 N3 C4 C5 119.241 1.50 +TO1 N3 C4 N5 118.028 1.50 +TO1 C5 C4 N5 122.732 1.50 +TO1 C12 O4 HO4 109.004 3.00 +TO1 C2 C5 C4 116.676 1.50 +TO1 C2 C5 C6 107.133 1.51 +TO1 C4 C5 C6 136.191 3.00 +TO1 C4 N5 HN5 119.917 3.00 +TO1 C4 N5 HN5A 119.917 3.00 +TO1 HN5 N5 HN5A 120.166 3.00 +TO1 C5 C6 C7 107.678 1.50 +TO1 C5 C6 C8 125.659 2.00 +TO1 C7 C6 C8 126.663 1.50 +TO1 N C7 C6 108.840 1.50 +TO1 N C7 H7 125.678 1.50 +TO1 C6 C7 H7 125.483 1.50 +TO1 N4 C8 C6 180.000 3.00 +TO1 C C9 O2 110.814 3.00 +TO1 C C9 C10 101.406 1.50 +TO1 C C9 H9 110.342 1.91 +TO1 O2 C9 C10 112.677 3.00 +TO1 O2 C9 H9 110.904 1.50 +TO1 C10 C9 H9 110.788 1.91 +TO1 O3 C10 C9 111.671 3.00 +TO1 O3 C10 C11 110.713 3.00 +TO1 O3 C10 H10 110.541 2.08 +TO1 C9 C10 C11 102.593 1.50 +TO1 C9 C10 H10 110.454 1.85 +TO1 C11 C10 H10 110.577 3.00 +TO1 O C11 C10 105.318 1.50 +TO1 O C11 C12 109.116 1.52 +TO1 O C11 H11 109.120 1.50 +TO1 C10 C11 C12 114.808 2.08 +TO1 C10 C11 H11 109.322 2.54 +TO1 C12 C11 H11 108.980 1.50 +TO1 O4 C12 C11 111.425 3.00 +TO1 O4 C12 H12 109.289 1.50 +TO1 O4 C12 H12A 109.289 1.50 +TO1 C11 C12 H12 109.295 2.17 +TO1 C11 C12 H12A 109.295 2.17 +TO1 H12 C12 H12A 108.243 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -179,28 +220,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -TO1 sp2_sp3_1 C2 N C O 150.000 10.0 6 -TO1 sp3_sp3_29 N C C9 O2 180.000 10.0 3 -TO1 sp3_sp3_2 N C O C11 -60.000 10.0 3 -TO1 sp3_sp3_40 C11 C12 O4 HO4 180.000 10.0 3 -TO1 const_22 C2 C5 C6 C8 180.000 10.0 2 -TO1 const_27 C8 C6 C7 N 180.000 10.0 2 -TO1 other_tor_1 N4 C8 C6 C5 90.000 10.0 1 -TO1 sp3_sp3_20 O3 C10 C9 O2 -60.000 10.0 3 -TO1 sp3_sp3_11 O3 C10 C11 C12 60.000 10.0 3 -TO1 sp3_sp3_43 O C11 C12 O4 180.000 10.0 3 -TO1 const_30 C6 C7 N C 180.000 10.0 2 -TO1 const_16 N2 C2 N C 0.000 10.0 2 -TO1 sp3_sp3_5 C12 C11 O C 180.000 10.0 3 -TO1 const_18 N C2 C5 C4 180.000 10.0 2 -TO1 const_sp2_sp2_2 N C2 N2 C3 180.000 5.0 2 -TO1 const_sp2_sp2_3 N3 C3 N2 C2 0.000 5.0 2 -TO1 sp3_sp3_34 C C9 O2 HO2 180.000 10.0 3 -TO1 const_sp2_sp2_5 N2 C3 N3 C4 0.000 5.0 2 -TO1 const_sp2_sp2_8 N5 C4 N3 C3 180.000 5.0 2 -TO1 sp3_sp3_37 C9 C10 O3 HO3 180.000 10.0 3 -TO1 const_11 N5 C4 C5 C2 180.000 10.0 2 -TO1 sp2_sp2_3 N3 C4 N5 HN5 0.000 5.0 2 +TO1 sp2_sp3_1 C2 N C O 150.000 20.0 6 +TO1 sp3_sp3_1 N C C9 O2 180.000 10.0 3 +TO1 sp3_sp3_2 N C O C11 -60.000 10.0 3 +TO1 sp3_sp3_3 C11 C12 O4 HO4 180.000 10.0 3 +TO1 const_0 C2 C5 C6 C8 180.000 0.0 1 +TO1 const_1 C8 C6 C7 N 180.000 0.0 1 +TO1 sp3_sp3_4 O3 C10 C9 O2 -60.000 10.0 3 +TO1 sp3_sp3_5 O3 C10 C11 C12 60.000 10.0 3 +TO1 sp3_sp3_6 O C11 C12 O4 180.000 10.0 3 +TO1 const_2 C6 C7 N C 180.000 0.0 1 +TO1 const_3 N2 C2 N C 0.000 0.0 1 +TO1 sp3_sp3_7 C12 C11 O C 180.000 10.0 3 +TO1 const_4 N C2 C5 C4 180.000 0.0 1 +TO1 const_5 N C2 N2 C3 180.000 0.0 1 +TO1 const_6 N3 C3 N2 C2 0.000 0.0 1 +TO1 sp3_sp3_8 C C9 O2 HO2 180.000 10.0 3 +TO1 const_7 N2 C3 N3 C4 0.000 0.0 1 +TO1 const_8 N5 C4 N3 C3 180.000 0.0 1 +TO1 sp3_sp3_9 C9 C10 O3 HO3 180.000 10.0 3 +TO1 const_9 N5 C4 C5 C2 180.000 0.0 1 +TO1 sp2_sp2_1 N3 C4 N5 HN5 0.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -209,52 +250,83 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -TO1 chir_1 C O N C9 negative -TO1 chir_2 C9 O2 C C10 negative -TO1 chir_3 C10 O3 C11 C9 positive -TO1 chir_4 C11 O C10 C12 negative +TO1 chir_1 C O N C9 negative +TO1 chir_2 C9 O2 C C10 negative +TO1 chir_3 C10 O3 C11 C9 positive +TO1 chir_4 C11 O C10 C12 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -TO1 plan-1 C 0.020 -TO1 plan-1 C2 0.020 -TO1 plan-1 C3 0.020 -TO1 plan-1 C4 0.020 -TO1 plan-1 C5 0.020 -TO1 plan-1 C6 0.020 -TO1 plan-1 C7 0.020 -TO1 plan-1 C8 0.020 -TO1 plan-1 H3 0.020 -TO1 plan-1 H7 0.020 -TO1 plan-1 N 0.020 -TO1 plan-1 N2 0.020 -TO1 plan-1 N3 0.020 -TO1 plan-1 N5 0.020 -TO1 plan-2 C4 0.020 -TO1 plan-2 HN5 0.020 -TO1 plan-2 HN5A 0.020 -TO1 plan-2 N5 0.020 +TO1 plan-1 C 0.020 +TO1 plan-1 C2 0.020 +TO1 plan-1 C4 0.020 +TO1 plan-1 C5 0.020 +TO1 plan-1 C6 0.020 +TO1 plan-1 C7 0.020 +TO1 plan-1 C8 0.020 +TO1 plan-1 H7 0.020 +TO1 plan-1 N 0.020 +TO1 plan-1 N2 0.020 +TO1 plan-2 C2 0.020 +TO1 plan-2 C3 0.020 +TO1 plan-2 C4 0.020 +TO1 plan-2 C5 0.020 +TO1 plan-2 C6 0.020 +TO1 plan-2 H3 0.020 +TO1 plan-2 N 0.020 +TO1 plan-2 N2 0.020 +TO1 plan-2 N3 0.020 +TO1 plan-2 N5 0.020 +TO1 plan-3 C4 0.020 +TO1 plan-3 HN5 0.020 +TO1 plan-3 HN5A 0.020 +TO1 plan-3 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +TO1 ring-1 C NO +TO1 ring-1 O NO +TO1 ring-1 C9 NO +TO1 ring-1 C10 NO +TO1 ring-1 C11 NO +TO1 ring-2 N YES +TO1 ring-2 C2 YES +TO1 ring-2 C5 YES +TO1 ring-2 C6 YES +TO1 ring-2 C7 YES +TO1 ring-3 C2 YES +TO1 ring-3 N2 YES +TO1 ring-3 C3 YES +TO1 ring-3 N3 YES +TO1 ring-3 C4 YES +TO1 ring-3 C5 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -TO1 SMILES ACDLabs 12.01 N#Cc2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N -TO1 SMILES_CANONICAL CACTVS 3.370 Nc1ncnc2n(cc(C#N)c12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O -TO1 SMILES CACTVS 3.370 Nc1ncnc2n(cc(C#N)c12)[CH]3O[CH](CO)[CH](O)[CH]3O -TO1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C#N -TO1 SMILES "OpenEye OEToolkits" 1.7.2 c1c(c2c(ncnc2n1C3C(C(C(O3)CO)O)O)N)C#N -TO1 InChI InChI 1.03 InChI=1S/C12H13N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1 -TO1 InChIKey InChI 1.03 XOKJUSAYZUAMGJ-WOUKDFQISA-N +TO1 SMILES ACDLabs 12.01 "N#Cc2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N" +TO1 SMILES_CANONICAL CACTVS 3.370 "Nc1ncnc2n(cc(C#N)c12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O" +TO1 SMILES CACTVS 3.370 "Nc1ncnc2n(cc(C#N)c12)[CH]3O[CH](CO)[CH](O)[CH]3O" +TO1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C#N" +TO1 SMILES "OpenEye OEToolkits" 1.7.2 "c1c(c2c(ncnc2n1C3C(C(C(O3)CO)O)O)N)C#N" +TO1 InChI InChI 1.03 "InChI=1S/C12H13N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1" +TO1 InChIKey InChI 1.03 XOKJUSAYZUAMGJ-WOUKDFQISA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -TO1 acedrg 243 "dictionary generator" -TO1 acedrg_database 11 "data source" -TO1 rdkit 2017.03.2 "Chemoinformatics tool" -TO1 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TO1 acedrg 326 "dictionary generator" +TO1 acedrg_database 12 "data source" +TO1 rdkit 2023.03.3 "Chemoinformatics tool" +TO1 servalcat 0.4.120 'optimization tool' diff --git a/t/TPB.cif b/t/TPB.cif index 45e579c15..eaf0a9a51 100644 --- a/t/TPB.cif +++ b/t/TPB.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,119 +7,170 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -TPB TPB 4-[4-(2,4,6-TRIMETHYL-PHENYLAMINO)-PYRIMIDIN-2-YLAMINO]-BENZONITRILE NON-POLYMER 44 25 . -# +TPB TPB "4-[4-(2,4,6-TRIMETHYL-PHENYLAMINO)-PYRIMIDIN-2-YLAMINO]-BENZONITRILE" NON-POLYMER 44 25 . + data_comp_TPB -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -TPB C1 C CR6 0 146.917 -22.458 73.735 -TPB N7 N NH1 0 146.503 -22.230 72.384 -TPB C2 C CR6 0 146.362 -21.683 74.766 -TPB C21 C CH3 0 145.341 -20.609 74.488 -TPB C3 C CR16 0 146.786 -21.933 76.073 -TPB C4 C CR6 0 147.724 -22.912 76.377 -TPB C5 C CR16 0 148.249 -23.659 75.330 -TPB C6 C CR6 0 147.867 -23.457 74.001 -TPB C61 C CH3 0 148.465 -24.294 72.900 -TPB C8 C CR6 0 145.538 -22.910 71.666 -TPB N1 N NRD6 0 145.073 -24.064 72.171 -TPB C9 C CR6 0 144.129 -24.729 71.470 -TPB N5 N NH1 0 143.658 -25.895 71.980 -TPB N3 N NRD6 0 143.619 -24.312 70.286 -TPB C10 C CR16 0 144.097 -23.160 69.798 -TPB C7 C CR16 0 145.061 -22.413 70.447 -TPB C11 C CR6 0 143.910 -26.499 73.234 -TPB C12 C CR16 0 144.599 -27.718 73.308 -TPB C13 C CR16 0 144.847 -28.306 74.532 -TPB C14 C CR6 0 144.415 -27.691 75.706 -TPB C15 C CR16 0 143.729 -26.477 75.641 -TPB C16 C CR16 0 143.480 -25.886 74.419 -TPB C17 C CSP 0 144.675 -28.306 76.983 -TPB N6 N NSP 0 144.925 -28.799 77.993 -TPB C41 C CH3 0 148.161 -23.156 77.803 -TPB HN7 H H 0 146.905 -21.581 71.944 -TPB H211 H H 0 144.961 -20.291 75.323 -TPB H212 H H 0 144.632 -20.970 73.931 -TPB H213 H H 0 145.766 -19.868 74.026 -TPB H3 H H 0 146.422 -21.419 76.776 -TPB H5 H H 0 148.887 -24.327 75.524 -TPB H611 H H 0 149.202 -24.822 73.250 -TPB H612 H H 0 148.793 -23.715 72.193 -TPB H613 H H 0 147.787 -24.889 72.539 -TPB HN5 H H 0 143.119 -26.339 71.452 -TPB H10 H H 0 143.761 -22.843 68.975 -TPB H7 H H 0 145.385 -21.607 70.091 -TPB H12 H H 0 144.893 -28.136 72.517 -TPB H13 H H 0 145.310 -29.125 74.568 -TPB H15 H H 0 143.434 -26.056 76.429 -TPB H16 H H 0 143.017 -25.068 74.378 -TPB H411 H H 0 148.515 -24.056 77.885 -TPB H412 H H 0 147.400 -23.054 78.398 -TPB H413 H H 0 148.849 -22.516 78.047 +TPB C1 C1 C CR6 0 -2.827 0.235 -0.894 +TPB N7 N7 N NH1 0 -1.422 0.399 -1.117 +TPB C2 C2 C CR6 0 -3.440 0.646 0.307 +TPB C21 C21 C CH3 0 -2.735 1.463 1.363 +TPB C3 C3 C CR16 0 -4.806 0.407 0.454 +TPB C4 C4 C CR6 0 -5.552 -0.292 -0.478 +TPB C5 C5 C CR16 0 -4.902 -0.746 -1.609 +TPB C6 C6 C CR6 0 -3.546 -0.518 -1.837 +TPB C61 C61 C CH3 0 -2.901 -1.046 -3.095 +TPB C8 C8 C CR6 0 -0.308 0.064 -0.355 +TPB N1 N1 N N20 0 0.864 0.605 -0.728 +TPB C9 C9 C CR6 0 1.977 0.259 -0.060 +TPB N5 N5 N NH1 0 3.136 0.878 -0.437 +TPB N3 N3 N N20 0 2.003 -0.594 0.985 +TPB C10 C10 C CR16 0 0.829 -1.158 1.316 +TPB C7 C7 C CR16 0 -0.356 -0.890 0.668 +TPB C11 C11 C CR6 0 4.523 0.674 -0.194 +TPB C12 C12 C CR16 0 5.419 1.688 -0.544 +TPB C13 C13 C CR16 0 6.773 1.534 -0.344 +TPB C14 C14 C CR6 0 7.275 0.347 0.178 +TPB C15 C15 C CR16 0 6.397 -0.680 0.503 +TPB C16 C16 C CR16 0 5.043 -0.524 0.308 +TPB C17 C17 C CSP 0 8.691 0.182 0.379 +TPB N6 N6 N NSP 0 9.815 0.051 0.539 +TPB C41 C41 C CH3 0 -7.025 -0.559 -0.261 +TPB HN7 HN7 H H 0 -1.176 0.835 -1.843 +TPB H211 H211 H H 0 -3.370 2.051 1.807 +TPB H212 H212 H H 0 -2.040 2.003 0.953 +TPB H213 H213 H H 0 -2.336 0.870 2.022 +TPB H3 H3 H H 0 -5.239 0.726 1.234 +TPB H5 H5 H H 0 -5.399 -1.229 -2.256 +TPB H611 H611 H H 0 -3.505 -1.654 -3.553 +TPB H612 H612 H H 0 -2.086 -1.525 -2.870 +TPB H613 H613 H H 0 -2.685 -0.304 -3.685 +TPB HN5 HN5 H H 0 2.971 1.565 -0.961 +TPB H10 H10 H H 0 0.815 -1.774 2.032 +TPB H7 H7 H H 0 -1.170 -1.285 0.934 +TPB H12 H12 H H 0 5.091 2.500 -0.890 +TPB H13 H13 H H 0 7.360 2.239 -0.569 +TPB H15 H15 H H 0 6.725 -1.491 0.858 +TPB H16 H16 H H 0 4.461 -1.227 0.533 +TPB H411 H411 H H 0 -7.484 -0.592 -1.118 +TPB H412 H412 H H 0 -7.413 0.150 0.281 +TPB H413 H413 H H 0 -7.137 -1.409 0.196 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +TPB C1 C[6a](C[6a]C[6a]C)2(NC[6a]H){1|C<3>,2|H<1>} +TPB N7 N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(H) +TPB C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CH3){1|C<3>,2|C<4>} +TPB C21 C(C[6a]C[6a]2)(H)3 +TPB C3 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|N<3>} +TPB C4 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,2|C<4>} +TPB C5 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|N<3>} +TPB C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CH3){1|C<3>,2|C<4>} +TPB C61 C(C[6a]C[6a]2)(H)3 +TPB C8 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[6a]H){1|H<1>,1|N<2>,1|N<3>} +TPB N1 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<3>,1|H<1>} +TPB C9 C[6a](N[6a]C[6a])2(NC[6a]H){1|C<3>,1|H<1>,1|N<3>} +TPB N5 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +TPB N3 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){1|C<3>,1|H<1>} +TPB C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|N<2>,2|N<3>} +TPB C7 C[6a](C[6a]N[6a]H)(C[6a]N[6a]N)(H){1|C<3>} +TPB C11 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,2|H<1>} +TPB C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +TPB C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +TPB C14 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +TPB C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +TPB C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +TPB C17 C(C[6a]C[6a]2)(N) +TPB N6 N(CC[6a]) +TPB C41 C(C[6a]C[6a]2)(H)3 +TPB HN7 H(NC[6a]2) +TPB H211 H(CC[6a]HH) +TPB H212 H(CC[6a]HH) +TPB H213 H(CC[6a]HH) +TPB H3 H(C[6a]C[6a]2) +TPB H5 H(C[6a]C[6a]2) +TPB H611 H(CC[6a]HH) +TPB H612 H(CC[6a]HH) +TPB H613 H(CC[6a]HH) +TPB HN5 H(NC[6a]2) +TPB H10 H(C[6a]C[6a]N[6a]) +TPB H7 H(C[6a]C[6a]2) +TPB H12 H(C[6a]C[6a]2) +TPB H13 H(C[6a]C[6a]2) +TPB H15 H(C[6a]C[6a]2) +TPB H16 H(C[6a]C[6a]2) +TPB H411 H(CC[6a]HH) +TPB H412 H(CC[6a]HH) +TPB H413 H(CC[6a]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -TPB C1 N7 SINGLE n 1.429 0.0100 1.429 0.0100 -TPB C1 C2 DOUBLE y 1.399 0.0100 1.399 0.0100 -TPB C1 C6 SINGLE y 1.399 0.0100 1.399 0.0100 -TPB N7 C8 SINGLE n 1.377 0.0140 1.377 0.0140 -TPB C2 C21 SINGLE n 1.506 0.0100 1.506 0.0100 -TPB C2 C3 SINGLE y 1.393 0.0100 1.393 0.0100 -TPB C3 C4 DOUBLE y 1.386 0.0100 1.386 0.0100 -TPB C4 C5 SINGLE y 1.386 0.0100 1.386 0.0100 -TPB C4 C41 SINGLE n 1.511 0.0100 1.511 0.0100 -TPB C5 C6 DOUBLE y 1.393 0.0100 1.393 0.0100 -TPB C6 C61 SINGLE n 1.506 0.0100 1.506 0.0100 -TPB C8 N1 DOUBLE y 1.339 0.0100 1.339 0.0100 -TPB C8 C7 SINGLE y 1.397 0.0100 1.397 0.0100 -TPB N1 C9 SINGLE y 1.343 0.0119 1.343 0.0119 -TPB C9 N5 SINGLE n 1.352 0.0129 1.352 0.0129 -TPB C9 N3 DOUBLE y 1.348 0.0100 1.348 0.0100 -TPB N5 C11 SINGLE n 1.413 0.0102 1.413 0.0102 -TPB N3 C10 SINGLE y 1.335 0.0100 1.335 0.0100 -TPB C10 C7 DOUBLE y 1.375 0.0149 1.375 0.0149 -TPB C11 C12 DOUBLE y 1.398 0.0100 1.398 0.0100 -TPB C11 C16 SINGLE y 1.398 0.0100 1.398 0.0100 -TPB C12 C13 SINGLE y 1.377 0.0100 1.377 0.0100 -TPB C13 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 -TPB C14 C15 SINGLE y 1.392 0.0100 1.392 0.0100 -TPB C14 C17 SINGLE n 1.441 0.0112 1.441 0.0112 -TPB C15 C16 DOUBLE y 1.377 0.0100 1.377 0.0100 -TPB C17 N6 TRIPLE n 1.149 0.0200 1.149 0.0200 -TPB N7 HN7 SINGLE n 1.016 0.0100 0.880 0.0200 -TPB C21 H211 SINGLE n 1.089 0.0100 0.971 0.0135 -TPB C21 H212 SINGLE n 1.089 0.0100 0.971 0.0135 -TPB C21 H213 SINGLE n 1.089 0.0100 0.971 0.0135 -TPB C3 H3 SINGLE n 1.082 0.0130 0.944 0.0143 -TPB C5 H5 SINGLE n 1.082 0.0130 0.944 0.0143 -TPB C61 H611 SINGLE n 1.089 0.0100 0.971 0.0135 -TPB C61 H612 SINGLE n 1.089 0.0100 0.971 0.0135 -TPB C61 H613 SINGLE n 1.089 0.0100 0.971 0.0135 -TPB N5 HN5 SINGLE n 1.016 0.0100 0.874 0.0200 -TPB C10 H10 SINGLE n 1.082 0.0130 0.944 0.0200 -TPB C7 H7 SINGLE n 1.082 0.0130 0.940 0.0110 -TPB C12 H12 SINGLE n 1.082 0.0130 0.941 0.0138 -TPB C13 H13 SINGLE n 1.082 0.0130 0.941 0.0168 -TPB C15 H15 SINGLE n 1.082 0.0130 0.941 0.0168 -TPB C16 H16 SINGLE n 1.082 0.0130 0.941 0.0138 -TPB C41 H411 SINGLE n 1.089 0.0100 0.971 0.0135 -TPB C41 H412 SINGLE n 1.089 0.0100 0.971 0.0135 -TPB C41 H413 SINGLE n 1.089 0.0100 0.971 0.0135 +TPB C1 N7 SINGLE n 1.422 0.0100 1.422 0.0100 +TPB C1 C2 DOUBLE y 1.399 0.0100 1.399 0.0100 +TPB C1 C6 SINGLE y 1.399 0.0100 1.399 0.0100 +TPB N7 C8 SINGLE n 1.375 0.0138 1.375 0.0138 +TPB C2 C21 SINGLE n 1.505 0.0100 1.505 0.0100 +TPB C2 C3 SINGLE y 1.393 0.0100 1.393 0.0100 +TPB C3 C4 DOUBLE y 1.386 0.0119 1.386 0.0119 +TPB C4 C5 SINGLE y 1.386 0.0119 1.386 0.0119 +TPB C4 C41 SINGLE n 1.511 0.0100 1.511 0.0100 +TPB C5 C6 DOUBLE y 1.393 0.0100 1.393 0.0100 +TPB C6 C61 SINGLE n 1.505 0.0100 1.505 0.0100 +TPB C8 N1 DOUBLE y 1.341 0.0100 1.341 0.0100 +TPB C8 C7 SINGLE y 1.398 0.0108 1.398 0.0108 +TPB N1 C9 SINGLE y 1.338 0.0100 1.338 0.0100 +TPB C9 N5 SINGLE n 1.356 0.0124 1.356 0.0124 +TPB C9 N3 DOUBLE y 1.347 0.0100 1.347 0.0100 +TPB N5 C11 SINGLE n 1.414 0.0100 1.414 0.0100 +TPB N3 C10 SINGLE y 1.346 0.0100 1.346 0.0100 +TPB C10 C7 DOUBLE y 1.381 0.0102 1.381 0.0102 +TPB C11 C12 DOUBLE y 1.394 0.0100 1.394 0.0100 +TPB C11 C16 SINGLE y 1.394 0.0100 1.394 0.0100 +TPB C12 C13 SINGLE y 1.377 0.0100 1.377 0.0100 +TPB C13 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 +TPB C14 C15 SINGLE y 1.392 0.0100 1.392 0.0100 +TPB C14 C17 SINGLE n 1.440 0.0107 1.440 0.0107 +TPB C15 C16 DOUBLE y 1.377 0.0100 1.377 0.0100 +TPB C17 N6 TRIPLE n 1.143 0.0104 1.143 0.0104 +TPB N7 HN7 SINGLE n 1.013 0.0120 0.879 0.0200 +TPB C21 H211 SINGLE n 1.092 0.0100 0.972 0.0144 +TPB C21 H212 SINGLE n 1.092 0.0100 0.972 0.0144 +TPB C21 H213 SINGLE n 1.092 0.0100 0.972 0.0144 +TPB C3 H3 SINGLE n 1.085 0.0150 0.947 0.0147 +TPB C5 H5 SINGLE n 1.085 0.0150 0.947 0.0147 +TPB C61 H611 SINGLE n 1.092 0.0100 0.972 0.0144 +TPB C61 H612 SINGLE n 1.092 0.0100 0.972 0.0144 +TPB C61 H613 SINGLE n 1.092 0.0100 0.972 0.0144 +TPB N5 HN5 SINGLE n 1.013 0.0120 0.876 0.0200 +TPB C10 H10 SINGLE n 1.085 0.0150 0.945 0.0100 +TPB C7 H7 SINGLE n 1.085 0.0150 0.944 0.0100 +TPB C12 H12 SINGLE n 1.085 0.0150 0.942 0.0140 +TPB C13 H13 SINGLE n 1.085 0.0150 0.944 0.0152 +TPB C15 H15 SINGLE n 1.085 0.0150 0.944 0.0152 +TPB C16 H16 SINGLE n 1.085 0.0150 0.942 0.0140 +TPB C41 H411 SINGLE n 1.092 0.0100 0.972 0.0144 +TPB C41 H412 SINGLE n 1.092 0.0100 0.972 0.0144 +TPB C41 H413 SINGLE n 1.092 0.0100 0.972 0.0144 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -128,81 +178,82 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -TPB N7 C1 C2 119.278 1.50 -TPB N7 C1 C6 119.278 1.50 -TPB C2 C1 C6 121.444 1.50 -TPB C1 N7 C8 127.316 3.00 -TPB C1 N7 HN7 117.496 1.50 -TPB C8 N7 HN7 115.188 2.55 -TPB C1 C2 C21 121.603 1.50 -TPB C1 C2 C3 117.964 1.50 -TPB C21 C2 C3 120.433 1.50 -TPB C2 C21 H211 109.584 1.50 -TPB C2 C21 H212 109.584 1.50 -TPB C2 C21 H213 109.584 1.50 -TPB H211 C21 H212 109.348 1.50 -TPB H211 C21 H213 109.348 1.50 -TPB H212 C21 H213 109.348 1.50 -TPB C2 C3 C4 122.339 1.50 -TPB C2 C3 H3 118.764 1.50 -TPB C4 C3 H3 118.897 1.50 -TPB C3 C4 C5 117.954 1.50 -TPB C3 C4 C41 121.020 1.50 -TPB C5 C4 C41 121.020 1.50 -TPB C4 C5 C6 122.339 1.50 -TPB C4 C5 H5 118.897 1.50 -TPB C6 C5 H5 118.764 1.50 -TPB C1 C6 C5 117.964 1.50 -TPB C1 C6 C61 121.603 1.50 -TPB C5 C6 C61 120.433 1.50 -TPB C6 C61 H611 109.584 1.50 -TPB C6 C61 H612 109.584 1.50 -TPB C6 C61 H613 109.584 1.50 -TPB H611 C61 H612 109.348 1.50 -TPB H611 C61 H613 109.348 1.50 -TPB H612 C61 H613 109.348 1.50 -TPB N7 C8 N1 117.328 2.42 -TPB N7 C8 C7 120.648 2.89 -TPB N1 C8 C7 122.024 1.50 -TPB C8 N1 C9 117.500 1.50 -TPB N1 C9 N5 118.311 2.95 -TPB N1 C9 N3 124.316 1.50 -TPB N5 C9 N3 117.372 2.94 -TPB C9 N5 C11 129.384 1.99 -TPB C9 N5 HN5 114.882 1.54 -TPB C11 N5 HN5 115.734 1.50 -TPB C9 N3 C10 115.556 1.50 -TPB N3 C10 C7 122.813 1.50 -TPB N3 C10 H10 118.622 1.50 -TPB C7 C10 H10 118.565 1.50 -TPB C8 C7 C10 117.791 1.50 -TPB C8 C7 H7 120.815 1.50 -TPB C10 C7 H7 121.394 1.50 -TPB N5 C11 C12 120.554 3.00 -TPB N5 C11 C16 120.554 3.00 -TPB C12 C11 C16 118.893 1.50 -TPB C11 C12 C13 120.239 1.50 -TPB C11 C12 H12 119.721 1.50 -TPB C13 C12 H12 120.040 1.50 -TPB C12 C13 C14 120.262 1.50 -TPB C12 C13 H13 119.488 1.50 -TPB C14 C13 H13 120.250 1.50 -TPB C13 C14 C15 120.106 1.50 -TPB C13 C14 C17 119.947 1.50 -TPB C15 C14 C17 119.947 1.50 -TPB C14 C15 C16 120.262 1.50 -TPB C14 C15 H15 120.250 1.50 -TPB C16 C15 H15 119.488 1.50 -TPB C11 C16 C15 120.239 1.50 -TPB C11 C16 H16 119.721 1.50 -TPB C15 C16 H16 120.040 1.50 -TPB C14 C17 N6 177.968 1.50 -TPB C4 C41 H411 109.567 1.50 -TPB C4 C41 H412 109.567 1.50 -TPB C4 C41 H413 109.567 1.50 -TPB H411 C41 H412 109.348 1.50 -TPB H411 C41 H413 109.348 1.50 -TPB H412 C41 H413 109.348 1.50 +TPB N7 C1 C2 119.322 1.50 +TPB N7 C1 C6 119.322 1.50 +TPB C2 C1 C6 121.356 1.50 +TPB C1 N7 C8 124.683 3.00 +TPB C1 N7 HN7 118.878 1.50 +TPB C8 N7 HN7 116.440 3.00 +TPB C1 C2 C21 121.488 1.50 +TPB C1 C2 C3 117.985 1.96 +TPB C21 C2 C3 120.528 1.50 +TPB C2 C21 H211 109.579 1.50 +TPB C2 C21 H212 109.579 1.50 +TPB C2 C21 H213 109.579 1.50 +TPB H211 C21 H212 109.334 1.91 +TPB H211 C21 H213 109.334 1.91 +TPB H212 C21 H213 109.334 1.91 +TPB C2 C3 C4 122.312 1.50 +TPB C2 C3 H3 118.781 1.50 +TPB C4 C3 H3 118.906 1.50 +TPB C3 C4 C5 118.049 1.50 +TPB C3 C4 C41 120.976 1.50 +TPB C5 C4 C41 120.976 1.50 +TPB C4 C5 C6 122.312 1.50 +TPB C4 C5 H5 118.906 1.50 +TPB C6 C5 H5 118.781 1.50 +TPB C1 C6 C5 117.985 1.96 +TPB C1 C6 C61 121.488 1.50 +TPB C5 C6 C61 120.528 1.50 +TPB C6 C61 H611 109.579 1.50 +TPB C6 C61 H612 109.579 1.50 +TPB C6 C61 H613 109.579 1.50 +TPB H611 C61 H612 109.334 1.91 +TPB H611 C61 H613 109.334 1.91 +TPB H612 C61 H613 109.334 1.91 +TPB N7 C8 N1 117.373 3.00 +TPB N7 C8 C7 120.898 3.00 +TPB N1 C8 C7 121.730 1.50 +TPB C8 N1 C9 117.255 1.50 +TPB N1 C9 N5 118.307 3.00 +TPB N1 C9 N3 124.107 2.05 +TPB N5 C9 N3 117.586 3.00 +TPB C9 N5 C11 129.169 3.00 +TPB C9 N5 HN5 114.799 3.00 +TPB C11 N5 HN5 116.032 3.00 +TPB C9 N3 C10 115.334 1.50 +TPB N3 C10 C7 124.216 1.50 +TPB N3 C10 H10 117.960 1.50 +TPB C7 C10 H10 117.824 1.50 +TPB C8 C7 C10 117.359 1.50 +TPB C8 C7 H7 121.011 1.50 +TPB C10 C7 H7 121.630 1.50 +TPB N5 C11 C12 120.613 3.00 +TPB N5 C11 C16 120.613 3.00 +TPB C12 C11 C16 118.774 1.50 +TPB C11 C12 C13 120.239 1.50 +TPB C11 C12 H12 119.739 1.50 +TPB C13 C12 H12 120.023 1.50 +TPB C12 C13 C14 120.397 1.50 +TPB C12 C13 H13 119.441 1.50 +TPB C14 C13 H13 120.162 1.50 +TPB C13 C14 C15 119.954 1.50 +TPB C13 C14 C17 120.023 1.50 +TPB C15 C14 C17 120.023 1.50 +TPB C14 C15 C16 120.397 1.50 +TPB C14 C15 H15 120.162 1.50 +TPB C16 C15 H15 119.441 1.50 +TPB C11 C16 C15 120.239 1.50 +TPB C11 C16 H16 119.739 1.50 +TPB C15 C16 H16 120.023 1.50 +TPB C14 C17 N6 180.000 3.00 +TPB C4 C41 H411 109.565 1.50 +TPB C4 C41 H412 109.565 1.50 +TPB C4 C41 H413 109.565 1.50 +TPB H411 C41 H412 109.334 1.91 +TPB H411 C41 H413 109.334 1.91 +TPB H412 C41 H413 109.334 1.91 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -213,98 +264,124 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -TPB sp2_sp2_1 C2 C1 N7 C8 180.000 5.0 2 -TPB const_36 N7 C1 C2 C21 0.000 10.0 2 -TPB const_56 N7 C1 C6 C61 0.000 10.0 2 -TPB const_sp2_sp2_4 N5 C9 N1 C8 180.000 5.0 2 -TPB sp2_sp2_9 N1 C9 N5 C11 180.000 5.0 2 -TPB const_sp2_sp2_6 N5 C9 N3 C10 180.000 5.0 2 -TPB sp2_sp2_13 C12 C11 N5 C9 180.000 5.0 2 -TPB const_sp2_sp2_7 C7 C10 N3 C9 0.000 5.0 2 -TPB const_sp2_sp2_9 N3 C10 C7 C8 0.000 5.0 2 -TPB const_15 N5 C11 C12 C13 180.000 10.0 2 -TPB const_63 N5 C11 C16 C15 180.000 10.0 2 -TPB const_17 C11 C12 C13 C14 0.000 10.0 2 -TPB const_22 C12 C13 C14 C17 180.000 10.0 2 -TPB const_27 C17 C14 C15 C16 180.000 10.0 2 -TPB other_tor_1 N6 C17 C14 C13 90.000 10.0 1 -TPB sp2_sp2_7 N1 C8 N7 C1 0.000 5.0 2 -TPB const_29 C14 C15 C16 C11 0.000 10.0 2 -TPB sp2_sp3_1 C1 C2 C21 H211 150.000 10.0 6 -TPB const_39 C21 C2 C3 C4 180.000 10.0 2 -TPB const_42 C2 C3 C4 C41 180.000 10.0 2 -TPB sp2_sp3_7 C3 C4 C41 H411 150.000 10.0 6 -TPB const_47 C41 C4 C5 C6 180.000 10.0 2 -TPB const_50 C4 C5 C6 C61 180.000 10.0 2 -TPB sp2_sp3_13 C1 C6 C61 H611 150.000 10.0 6 -TPB const_sp2_sp2_2 N7 C8 N1 C9 180.000 5.0 2 -TPB const_58 C10 C7 C8 N7 180.000 10.0 2 +TPB sp2_sp2_1 C2 C1 N7 C8 180.000 5.0 2 +TPB const_0 N7 C1 C2 C21 0.000 0.0 1 +TPB const_1 N7 C1 C6 C61 0.000 0.0 1 +TPB const_2 N5 C9 N1 C8 180.000 0.0 1 +TPB sp2_sp2_2 N1 C9 N5 C11 180.000 5.0 2 +TPB const_3 N5 C9 N3 C10 180.000 0.0 1 +TPB sp2_sp2_3 C12 C11 N5 C9 180.000 5.0 2 +TPB const_4 C7 C10 N3 C9 0.000 0.0 1 +TPB const_5 N3 C10 C7 C8 0.000 0.0 1 +TPB const_6 N5 C11 C12 C13 180.000 0.0 1 +TPB const_7 N5 C11 C16 C15 180.000 0.0 1 +TPB const_8 C11 C12 C13 C14 0.000 0.0 1 +TPB const_9 C12 C13 C14 C17 180.000 0.0 1 +TPB const_10 C17 C14 C15 C16 180.000 0.0 1 +TPB sp2_sp2_4 N1 C8 N7 C1 0.000 5.0 2 +TPB const_11 C14 C15 C16 C11 0.000 0.0 1 +TPB sp2_sp3_1 C1 C2 C21 H211 150.000 20.0 6 +TPB const_12 C21 C2 C3 C4 180.000 0.0 1 +TPB const_13 C2 C3 C4 C41 180.000 0.0 1 +TPB sp2_sp3_2 C3 C4 C41 H411 150.000 20.0 6 +TPB const_14 C41 C4 C5 C6 180.000 0.0 1 +TPB const_15 C4 C5 C6 C61 180.000 0.0 1 +TPB sp2_sp3_3 C1 C6 C61 H611 150.000 20.0 6 +TPB const_16 N7 C8 N1 C9 180.000 0.0 1 +TPB const_17 C10 C7 C8 N7 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -TPB plan-1 C1 0.020 -TPB plan-1 C2 0.020 -TPB plan-1 C21 0.020 -TPB plan-1 C3 0.020 -TPB plan-1 C4 0.020 -TPB plan-1 C41 0.020 -TPB plan-1 C5 0.020 -TPB plan-1 C6 0.020 -TPB plan-1 C61 0.020 -TPB plan-1 H3 0.020 -TPB plan-1 H5 0.020 -TPB plan-1 N7 0.020 -TPB plan-2 C10 0.020 -TPB plan-2 C7 0.020 -TPB plan-2 C8 0.020 -TPB plan-2 C9 0.020 -TPB plan-2 H10 0.020 -TPB plan-2 H7 0.020 -TPB plan-2 N1 0.020 -TPB plan-2 N3 0.020 -TPB plan-2 N5 0.020 -TPB plan-2 N7 0.020 -TPB plan-3 C11 0.020 -TPB plan-3 C12 0.020 -TPB plan-3 C13 0.020 -TPB plan-3 C14 0.020 -TPB plan-3 C15 0.020 -TPB plan-3 C16 0.020 -TPB plan-3 C17 0.020 -TPB plan-3 H12 0.020 -TPB plan-3 H13 0.020 -TPB plan-3 H15 0.020 -TPB plan-3 H16 0.020 -TPB plan-3 N5 0.020 -TPB plan-4 C1 0.020 -TPB plan-4 C8 0.020 -TPB plan-4 HN7 0.020 -TPB plan-4 N7 0.020 -TPB plan-5 C11 0.020 -TPB plan-5 C9 0.020 -TPB plan-5 HN5 0.020 -TPB plan-5 N5 0.020 +TPB plan-1 C1 0.020 +TPB plan-1 C2 0.020 +TPB plan-1 C21 0.020 +TPB plan-1 C3 0.020 +TPB plan-1 C4 0.020 +TPB plan-1 C41 0.020 +TPB plan-1 C5 0.020 +TPB plan-1 C6 0.020 +TPB plan-1 C61 0.020 +TPB plan-1 H3 0.020 +TPB plan-1 H5 0.020 +TPB plan-1 N7 0.020 +TPB plan-2 C10 0.020 +TPB plan-2 C7 0.020 +TPB plan-2 C8 0.020 +TPB plan-2 C9 0.020 +TPB plan-2 H10 0.020 +TPB plan-2 H7 0.020 +TPB plan-2 N1 0.020 +TPB plan-2 N3 0.020 +TPB plan-2 N5 0.020 +TPB plan-2 N7 0.020 +TPB plan-3 C11 0.020 +TPB plan-3 C12 0.020 +TPB plan-3 C13 0.020 +TPB plan-3 C14 0.020 +TPB plan-3 C15 0.020 +TPB plan-3 C16 0.020 +TPB plan-3 C17 0.020 +TPB plan-3 H12 0.020 +TPB plan-3 H13 0.020 +TPB plan-3 H15 0.020 +TPB plan-3 H16 0.020 +TPB plan-3 N5 0.020 +TPB plan-4 C1 0.020 +TPB plan-4 C8 0.020 +TPB plan-4 HN7 0.020 +TPB plan-4 N7 0.020 +TPB plan-5 C11 0.020 +TPB plan-5 C9 0.020 +TPB plan-5 HN5 0.020 +TPB plan-5 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +TPB ring-1 C1 YES +TPB ring-1 C2 YES +TPB ring-1 C3 YES +TPB ring-1 C4 YES +TPB ring-1 C5 YES +TPB ring-1 C6 YES +TPB ring-2 C8 YES +TPB ring-2 N1 YES +TPB ring-2 C9 YES +TPB ring-2 N3 YES +TPB ring-2 C10 YES +TPB ring-2 C7 YES +TPB ring-3 C11 YES +TPB ring-3 C12 YES +TPB ring-3 C13 YES +TPB ring-3 C14 YES +TPB ring-3 C15 YES +TPB ring-3 C16 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -TPB SMILES ACDLabs 10.04 N#Cc1ccc(cc1)Nc2nc(ccn2)Nc3c(cc(cc3C)C)C -TPB SMILES_CANONICAL CACTVS 3.341 Cc1cc(C)c(Nc2ccnc(Nc3ccc(cc3)C#N)n2)c(C)c1 -TPB SMILES CACTVS 3.341 Cc1cc(C)c(Nc2ccnc(Nc3ccc(cc3)C#N)n2)c(C)c1 -TPB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(c(c(c1)C)Nc2ccnc(n2)Nc3ccc(cc3)C#N)C -TPB SMILES "OpenEye OEToolkits" 1.5.0 Cc1cc(c(c(c1)C)Nc2ccnc(n2)Nc3ccc(cc3)C#N)C -TPB InChI InChI 1.03 InChI=1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25) -TPB InChIKey InChI 1.03 ILAYIAGXTHKHNT-UHFFFAOYSA-N +TPB SMILES ACDLabs 10.04 "N#Cc1ccc(cc1)Nc2nc(ccn2)Nc3c(cc(cc3C)C)C" +TPB SMILES_CANONICAL CACTVS 3.341 "Cc1cc(C)c(Nc2ccnc(Nc3ccc(cc3)C#N)n2)c(C)c1" +TPB SMILES CACTVS 3.341 "Cc1cc(C)c(Nc2ccnc(Nc3ccc(cc3)C#N)n2)c(C)c1" +TPB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(c(c(c1)C)Nc2ccnc(n2)Nc3ccc(cc3)C#N)C" +TPB SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(c(c(c1)C)Nc2ccnc(n2)Nc3ccc(cc3)C#N)C" +TPB InChI InChI 1.03 "InChI=1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25)" +TPB InChIKey InChI 1.03 ILAYIAGXTHKHNT-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -TPB acedrg 243 "dictionary generator" -TPB acedrg_database 11 "data source" -TPB rdkit 2017.03.2 "Chemoinformatics tool" -TPB refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TPB acedrg 326 "dictionary generator" +TPB acedrg_database 12 "data source" +TPB rdkit 2023.03.3 "Chemoinformatics tool" +TPB servalcat 0.4.120 'optimization tool' diff --git a/t/TQM.cif b/t/TQM.cif index ce13c1978..a658bab3c 100644 --- a/t/TQM.cif +++ b/t/TQM.cif @@ -13,104 +13,149 @@ data_comp_TQM loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -TQM C13 C CR56 0 15.819 21.242 12.461 -TQM C15 C CR16 0 13.685 21.141 16.333 -TQM C16 C CR16 0 12.875 21.361 17.438 -TQM C17 C CR16 0 11.492 21.272 17.326 -TQM C18 C CR6 0 10.964 20.959 16.088 -TQM C21 C CSP 0 18.318 21.331 9.750 -TQM C22 C CSP 0 19.202 21.551 8.956 -TQM C23 C CR5 0 20.254 21.873 8.050 -TQM C24 C CR15 0 20.829 21.117 7.035 -TQM O01 O O 0 16.765 24.869 10.798 -TQM C02 C C 0 16.676 24.410 11.950 -TQM O03 O OC -1 15.941 24.858 12.849 -TQM C04 C CH2 0 17.537 23.198 12.290 -TQM C05 C CR5 0 16.921 21.913 11.829 -TQM C06 C CR5 0 17.292 21.135 10.719 -TQM O07 O O2 0 16.472 20.024 10.644 -TQM C08 C CR56 0 15.587 20.100 11.700 -TQM C09 C CR16 0 14.596 19.178 11.984 -TQM C10 C CR16 0 13.814 19.444 13.096 -TQM C11 C CR6 0 14.005 20.591 13.905 -TQM C12 C CR16 0 15.020 21.493 13.577 -TQM C14 C CR6 0 13.135 20.826 15.088 -TQM C19 C CR16 0 11.749 20.738 14.978 -TQM F20 F F 0 9.614 20.868 15.958 -TQM C25 C CR15 0 21.873 21.834 6.358 -TQM C26 C CR15 0 22.041 23.079 6.878 -TQM S27 S S2 0 20.982 23.367 8.132 -TQM H1 H H 0 14.624 21.205 16.422 -TQM H2 H H 0 13.266 21.574 18.276 -TQM H3 H H 0 10.930 21.419 18.071 -TQM H4 H H 0 20.562 20.238 6.821 -TQM H6 H H 0 17.670 23.166 13.262 -TQM H7 H H 0 18.417 23.307 11.869 -TQM H8 H H 0 14.461 18.415 11.453 -TQM H9 H H 0 13.130 18.840 13.321 -TQM H10 H H 0 15.162 22.261 14.106 -TQM H11 H H 0 11.350 20.527 14.151 -TQM H12 H H 0 22.374 21.480 5.643 -TQM H13 H H 0 22.662 23.732 6.602 +TQM C13 C1 C CR56 0 -0.388 -0.282 -0.107 +TQM C15 C2 C CR16 0 -5.082 -1.950 -0.325 +TQM C16 C3 C CR16 0 -6.448 -1.752 -0.255 +TQM C17 C4 C CR16 0 -6.969 -0.508 0.007 +TQM C18 C5 C CR6 0 -6.082 0.514 0.193 +TQM C21 C6 C CSP 0 3.268 -0.019 -0.145 +TQM C22 C7 C CSP 0 4.451 0.211 -0.129 +TQM C23 C8 C CR5 0 5.843 0.480 -0.109 +TQM C24 C9 C CR15 0 6.897 -0.325 -0.499 +TQM O01 O1 O O 0 -0.267 2.624 2.348 +TQM C02 C10 C C 0 0.828 2.401 1.781 +TQM O03 O2 O OC -1 1.946 2.476 2.340 +TQM C04 C11 C CH2 0 0.797 2.012 0.300 +TQM C05 C12 C CR5 0 0.783 0.541 0.021 +TQM C06 C13 C CR5 0 1.877 -0.292 -0.164 +TQM O07 O3 O O 0 1.448 -1.596 -0.401 +TQM C08 C14 C CR56 0 0.074 -1.564 -0.362 +TQM C09 C15 C CR16 0 -0.758 -2.644 -0.547 +TQM C10 C16 C CR16 0 -2.114 -2.397 -0.467 +TQM C11 C17 C CR6 0 -2.671 -1.113 -0.209 +TQM C12 C18 C CR16 0 -1.758 -0.052 -0.030 +TQM C14 C19 C CR6 0 -4.164 -0.903 -0.134 +TQM C19 C20 C CR16 0 -4.720 0.356 0.131 +TQM F20 F1 F F 0 -6.570 1.756 0.453 +TQM C25 C21 C CR15 0 8.172 0.303 -0.328 +TQM C26 C22 C CR15 0 8.073 1.559 0.183 +TQM S27 S1 S S2 0 6.448 1.986 0.458 +TQM H1 H1 H H 0 -4.771 -2.818 -0.506 +TQM H2 H2 H H 0 -7.033 -2.482 -0.389 +TQM H3 H3 H H 0 -7.899 -0.365 0.056 +TQM H4 H4 H H 0 6.777 -1.189 -0.839 +TQM H6 H6 H H 0 0.001 2.420 -0.106 +TQM H7 H7 H H 0 1.580 2.411 -0.137 +TQM H8 H8 H H 0 -0.421 -3.505 -0.719 +TQM H9 H9 H H 0 -2.687 -3.129 -0.592 +TQM H10 H10 H H 0 -2.064 0.817 0.142 +TQM H11 H11 H H 0 -4.171 1.107 0.270 +TQM H12 H12 H H 0 8.988 -0.107 -0.544 +TQM H13 H13 H H 0 8.780 2.103 0.357 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +TQM C13 C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<2>,1|H<1>,2|C<3>} +TQM C15 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +TQM C16 C[6a](C[6a]C[6a]H)2(H){1|F<1>,2|C<3>} +TQM C17 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +TQM C18 C[6a](C[6a]C[6a]H)2(F){1|H<1>,2|C<3>} +TQM C21 C(C[5a]C[5a]O[5a])(CC[5a]) +TQM C22 C(C[5a]C[5a]S[5a])(CC[5a]) +TQM C23 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){2|H<1>} +TQM C24 C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>} +TQM O01 O(CCO) +TQM C02 C(CC[5a]HH)(O)2 +TQM O03 O(CCO) +TQM C04 C(C[5a]C[5a,6a]C[5a])(COO)(H)2 +TQM C05 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCHH){1|H<1>,2|C<3>} +TQM C06 C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CC){2|C<3>} +TQM O07 O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>} +TQM C08 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>,2|H<1>} +TQM C09 C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){4|C<3>} +TQM C10 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]2)(H){1|H<1>,1|O<2>,3|C<3>} +TQM C11 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]2)(C[6a]C[6a]H){3|H<1>,4|C<3>} +TQM C12 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H){1|C<4>,1|H<1>,1|O<2>,4|C<3>} +TQM C14 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|F<1>,3|C<3>,3|H<1>} +TQM C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]F)(H){2|H<1>,3|C<3>} +TQM F20 F(C[6a]C[6a]2) +TQM C25 C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<2>} +TQM C26 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<2>,1|H<1>} +TQM S27 S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>} +TQM H1 H(C[6a]C[6a]2) +TQM H2 H(C[6a]C[6a]2) +TQM H3 H(C[6a]C[6a]2) +TQM H4 H(C[5a]C[5a]2) +TQM H6 H(CC[5a]CH) +TQM H7 H(CC[5a]CH) +TQM H8 H(C[6a]C[5a,6a]C[6a]) +TQM H9 H(C[6a]C[6a]2) +TQM H10 H(C[6a]C[5a,6a]C[6a]) +TQM H11 H(C[6a]C[6a]2) +TQM H12 H(C[5a]C[5a]2) +TQM H13 H(C[5a]C[5a]S[5a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -TQM C25 C26 DOUBLE y 1.343 0.0200 1.343 0.0200 -TQM C26 S27 SINGLE y 1.695 0.0200 1.695 0.0200 -TQM C24 C25 SINGLE y 1.396 0.0200 1.396 0.0200 -TQM C23 C24 DOUBLE y 1.385 0.0125 1.385 0.0125 -TQM C23 S27 SINGLE y 1.695 0.0200 1.695 0.0200 -TQM C22 C23 SINGLE n 1.425 0.0114 1.425 0.0114 -TQM C21 C22 TRIPLE n 1.208 0.0200 1.208 0.0200 -TQM C21 C06 SINGLE n 1.425 0.0114 1.425 0.0114 -TQM C06 O07 SINGLE y 1.373 0.0171 1.373 0.0171 -TQM O07 C08 SINGLE y 1.378 0.0100 1.378 0.0100 -TQM C05 C06 DOUBLE y 1.404 0.0200 1.404 0.0200 -TQM O01 C02 DOUBLE n 1.244 0.0200 1.244 0.0200 +TQM C25 C26 DOUBLE y 1.360 0.0200 1.360 0.0200 +TQM C26 S27 SINGLE y 1.709 0.0157 1.709 0.0157 +TQM C24 C25 SINGLE y 1.421 0.0200 1.421 0.0200 +TQM C23 C24 DOUBLE y 1.374 0.0200 1.374 0.0200 +TQM C23 S27 SINGLE y 1.724 0.0200 1.724 0.0200 +TQM C22 C23 SINGLE n 1.418 0.0100 1.418 0.0100 +TQM C21 C22 TRIPLE n 1.205 0.0100 1.205 0.0100 +TQM C21 C06 SINGLE n 1.418 0.0100 1.418 0.0100 +TQM C06 O07 SINGLE y 1.391 0.0106 1.391 0.0106 +TQM O07 C08 SINGLE y 1.374 0.0100 1.374 0.0100 +TQM C05 C06 DOUBLE y 1.385 0.0200 1.385 0.0200 +TQM O01 C02 DOUBLE n 1.253 0.0138 1.253 0.0138 TQM C08 C09 SINGLE y 1.380 0.0100 1.380 0.0100 -TQM C13 C08 DOUBLE y 1.392 0.0100 1.392 0.0100 -TQM C09 C10 DOUBLE y 1.380 0.0106 1.380 0.0106 -TQM C13 C05 SINGLE y 1.439 0.0100 1.439 0.0100 -TQM C04 C05 SINGLE n 1.498 0.0100 1.498 0.0100 -TQM C13 C12 SINGLE y 1.393 0.0100 1.393 0.0100 -TQM C02 C04 SINGLE n 1.525 0.0126 1.525 0.0126 -TQM C02 O03 SINGLE n 1.244 0.0200 1.244 0.0200 +TQM C13 C08 DOUBLE y 1.393 0.0100 1.393 0.0100 +TQM C09 C10 DOUBLE y 1.380 0.0100 1.380 0.0100 +TQM C13 C05 SINGLE y 1.438 0.0108 1.438 0.0108 +TQM C04 C05 SINGLE n 1.497 0.0100 1.497 0.0100 +TQM C13 C12 SINGLE y 1.392 0.0100 1.392 0.0100 +TQM C02 C04 SINGLE n 1.531 0.0149 1.531 0.0149 +TQM C02 O03 SINGLE n 1.253 0.0138 1.253 0.0138 TQM C10 C11 SINGLE y 1.412 0.0100 1.412 0.0100 -TQM C11 C12 DOUBLE y 1.391 0.0108 1.391 0.0108 -TQM C11 C14 SINGLE n 1.486 0.0100 1.486 0.0100 -TQM C14 C19 SINGLE y 1.390 0.0100 1.390 0.0100 -TQM C18 C19 DOUBLE y 1.374 0.0106 1.374 0.0106 -TQM C15 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 -TQM C18 F20 SINGLE n 1.359 0.0100 1.359 0.0100 -TQM C17 C18 SINGLE y 1.372 0.0188 1.372 0.0188 -TQM C15 C16 SINGLE y 1.384 0.0100 1.384 0.0100 -TQM C16 C17 DOUBLE y 1.380 0.0172 1.380 0.0172 -TQM C15 H1 SINGLE n 1.082 0.0130 0.945 0.0170 -TQM C16 H2 SINGLE n 1.082 0.0130 0.948 0.0200 -TQM C17 H3 SINGLE n 1.082 0.0130 0.945 0.0200 -TQM C24 H4 SINGLE n 1.082 0.0130 0.944 0.0130 -TQM C04 H6 SINGLE n 1.089 0.0100 0.982 0.0200 -TQM C04 H7 SINGLE n 1.089 0.0100 0.982 0.0200 -TQM C09 H8 SINGLE n 1.082 0.0130 0.940 0.0102 -TQM C10 H9 SINGLE n 1.082 0.0130 0.940 0.0101 -TQM C12 H10 SINGLE n 1.082 0.0130 0.943 0.0168 -TQM C19 H11 SINGLE n 1.082 0.0130 0.942 0.0153 -TQM C25 H12 SINGLE n 1.082 0.0130 0.942 0.0153 -TQM C26 H13 SINGLE n 1.082 0.0130 0.942 0.0200 +TQM C11 C12 DOUBLE y 1.388 0.0147 1.388 0.0147 +TQM C11 C14 SINGLE n 1.485 0.0100 1.485 0.0100 +TQM C14 C19 SINGLE y 1.391 0.0100 1.391 0.0100 +TQM C18 C19 DOUBLE y 1.373 0.0100 1.373 0.0100 +TQM C15 C14 DOUBLE y 1.393 0.0106 1.393 0.0106 +TQM C18 F20 SINGLE n 1.359 0.0121 1.359 0.0121 +TQM C17 C18 SINGLE y 1.370 0.0100 1.370 0.0100 +TQM C15 C16 SINGLE y 1.382 0.0100 1.382 0.0100 +TQM C16 C17 DOUBLE y 1.378 0.0104 1.378 0.0104 +TQM C15 H1 SINGLE n 1.085 0.0150 0.945 0.0176 +TQM C16 H2 SINGLE n 1.085 0.0150 0.945 0.0200 +TQM C17 H3 SINGLE n 1.085 0.0150 0.943 0.0200 +TQM C24 H4 SINGLE n 1.085 0.0150 0.936 0.0138 +TQM C04 H6 SINGLE n 1.092 0.0100 0.982 0.0200 +TQM C04 H7 SINGLE n 1.092 0.0100 0.982 0.0200 +TQM C09 H8 SINGLE n 1.085 0.0150 0.941 0.0115 +TQM C10 H9 SINGLE n 1.085 0.0150 0.940 0.0101 +TQM C12 H10 SINGLE n 1.085 0.0150 0.941 0.0150 +TQM C19 H11 SINGLE n 1.085 0.0150 0.945 0.0163 +TQM C25 H12 SINGLE n 1.085 0.0150 0.939 0.0148 +TQM C26 H13 SINGLE n 1.085 0.0150 0.909 0.0200 loop_ _chem_comp_angle.comp_id @@ -119,73 +164,73 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -TQM C08 C13 C05 106.676 1.50 -TQM C08 C13 C12 119.189 1.50 -TQM C05 C13 C12 134.135 1.50 -TQM C14 C15 C16 120.870 1.50 -TQM C14 C15 H1 119.486 1.50 -TQM C16 C15 H1 119.644 1.50 -TQM C15 C16 C17 120.129 1.50 -TQM C15 C16 H2 120.041 1.50 -TQM C17 C16 H2 119.831 1.50 -TQM C18 C17 C16 117.855 1.50 -TQM C18 C17 H3 120.988 1.50 -TQM C16 C17 H3 121.157 1.50 -TQM C19 C18 F20 118.404 1.50 -TQM C19 C18 C17 123.082 1.50 -TQM F20 C18 C17 118.514 1.50 -TQM C22 C21 C06 177.268 1.79 -TQM C23 C22 C21 177.268 1.79 -TQM C24 C23 S27 108.418 3.00 -TQM C24 C23 C22 130.584 1.50 -TQM S27 C23 C22 120.998 3.00 -TQM C25 C24 C23 107.289 1.50 -TQM C25 C24 H4 125.455 1.50 -TQM C23 C24 H4 127.256 2.63 -TQM O01 C02 C04 117.315 1.72 -TQM O01 C02 O03 125.371 1.75 -TQM C04 C02 O03 117.315 1.72 -TQM C05 C04 C02 112.079 2.81 -TQM C05 C04 H6 109.346 1.50 -TQM C05 C04 H7 109.346 1.50 -TQM C02 C04 H6 108.731 1.50 -TQM C02 C04 H7 108.731 1.50 -TQM H6 C04 H7 107.797 1.50 -TQM C06 C05 C13 107.875 1.50 -TQM C06 C05 C04 127.001 3.00 -TQM C13 C05 C04 125.124 2.63 -TQM C21 C06 O07 120.142 1.50 -TQM C21 C06 C05 131.171 2.48 -TQM O07 C06 C05 108.687 1.50 -TQM C06 O07 C08 105.977 1.50 -TQM O07 C08 C09 124.982 1.50 -TQM O07 C08 C13 110.785 1.50 -TQM C09 C08 C13 124.234 1.50 -TQM C08 C09 C10 116.204 1.50 -TQM C08 C09 H8 121.921 1.50 -TQM C10 C09 H8 121.875 1.50 -TQM C09 C10 C11 122.309 1.50 -TQM C09 C10 H9 118.868 1.50 -TQM C11 C10 H9 118.823 1.50 -TQM C10 C11 C12 118.958 1.50 -TQM C10 C11 C14 120.169 1.50 -TQM C12 C11 C14 120.873 1.50 -TQM C13 C12 C11 119.107 1.50 -TQM C13 C12 H10 120.623 1.50 -TQM C11 C12 H10 120.270 1.50 -TQM C11 C14 C19 120.500 1.52 -TQM C11 C14 C15 121.066 1.50 -TQM C19 C14 C15 118.435 1.50 -TQM C14 C19 C18 119.629 1.50 -TQM C14 C19 H11 120.226 1.50 -TQM C18 C19 H11 120.145 1.50 -TQM C26 C25 C24 107.456 1.50 -TQM C26 C25 H12 126.637 1.50 -TQM C24 C25 H12 125.907 1.50 -TQM C25 C26 S27 108.418 3.00 -TQM C25 C26 H13 128.419 2.40 -TQM S27 C26 H13 123.163 3.00 -TQM C26 S27 C23 108.418 3.00 +TQM C08 C13 C05 106.673 1.50 +TQM C08 C13 C12 119.153 1.50 +TQM C05 C13 C12 134.174 1.52 +TQM C14 C15 C16 120.792 1.50 +TQM C14 C15 H1 119.530 1.50 +TQM C16 C15 H1 119.678 1.50 +TQM C15 C16 C17 120.710 1.50 +TQM C15 C16 H2 119.753 1.50 +TQM C17 C16 H2 119.537 1.50 +TQM C18 C17 C16 117.894 1.50 +TQM C18 C17 H3 120.961 1.50 +TQM C16 C17 H3 121.145 1.50 +TQM C19 C18 F20 118.135 1.50 +TQM C19 C18 C17 123.280 1.50 +TQM F20 C18 C17 118.585 1.50 +TQM C22 C21 C06 180.000 3.00 +TQM C23 C22 C21 180.000 3.00 +TQM C24 C23 S27 109.561 1.50 +TQM C24 C23 C22 129.310 1.50 +TQM S27 C23 C22 121.129 3.00 +TQM C25 C24 C23 110.760 3.00 +TQM C25 C24 H4 125.271 2.04 +TQM C23 C24 H4 123.970 2.02 +TQM O01 C02 C04 117.724 3.00 +TQM O01 C02 O03 124.544 2.16 +TQM C04 C02 O03 117.716 3.00 +TQM C05 C04 C02 115.773 1.50 +TQM C05 C04 H6 109.136 1.50 +TQM C05 C04 H7 109.136 1.50 +TQM C02 C04 H6 108.334 1.50 +TQM C02 C04 H7 108.334 1.50 +TQM H6 C04 H7 107.898 3.00 +TQM C06 C05 C13 108.055 3.00 +TQM C06 C05 C04 126.873 3.00 +TQM C13 C05 C04 125.072 3.00 +TQM C21 C06 O07 119.644 3.00 +TQM C21 C06 C05 131.640 3.00 +TQM O07 C06 C05 108.716 2.52 +TQM C06 O07 C08 105.641 1.50 +TQM O07 C08 C09 125.082 1.50 +TQM O07 C08 C13 110.915 1.84 +TQM C09 C08 C13 124.003 1.50 +TQM C08 C09 C10 116.245 1.50 +TQM C08 C09 H8 121.899 1.50 +TQM C10 C09 H8 121.856 1.50 +TQM C09 C10 C11 122.357 1.50 +TQM C09 C10 H9 118.759 1.50 +TQM C11 C10 H9 118.888 1.50 +TQM C10 C11 C12 118.965 1.50 +TQM C10 C11 C14 120.133 1.50 +TQM C12 C11 C14 120.902 1.50 +TQM C13 C12 C11 119.271 1.50 +TQM C13 C12 H10 120.568 1.50 +TQM C11 C12 H10 120.160 1.50 +TQM C11 C14 C19 120.692 1.50 +TQM C11 C14 C15 121.070 1.50 +TQM C19 C14 C15 118.238 1.50 +TQM C14 C19 C18 119.086 1.50 +TQM C14 C19 H11 120.499 1.50 +TQM C18 C19 H11 120.416 1.50 +TQM C26 C25 C24 112.172 2.38 +TQM C26 C25 H12 123.846 1.50 +TQM C24 C25 H12 123.983 1.50 +TQM C25 C26 S27 112.120 1.50 +TQM C25 C26 H13 124.265 2.36 +TQM S27 C26 H13 123.615 2.63 +TQM C26 S27 C23 95.388 1.50 loop_ _chem_comp_tor.comp_id @@ -197,33 +242,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -TQM const_67 C04 C05 C13 C08 180.000 10.0 2 -TQM const_sp2_sp2_1 O07 C08 C13 C05 0.000 5.0 2 -TQM const_69 C11 C12 C13 C08 0.000 10.0 2 -TQM sp2_sp3_8 O01 C02 C04 C05 120.000 10.0 6 -TQM sp2_sp3_2 C06 C05 C04 C02 -90.000 10.0 6 -TQM const_12 C04 C05 C06 C21 0.000 10.0 2 -TQM const_sp2_sp2_8 C21 C06 O07 C08 180.000 5.0 2 -TQM const_sp2_sp2_6 C09 C08 O07 C06 180.000 5.0 2 -TQM const_15 O07 C08 C09 C10 180.000 10.0 2 -TQM const_17 C08 C09 C10 C11 0.000 10.0 2 -TQM const_21 C09 C10 C11 C12 0.000 10.0 2 -TQM const_25 C10 C11 C12 C13 0.000 10.0 2 -TQM sp2_sp2_1 C10 C11 C14 C19 180.000 5.0 2 -TQM const_73 C14 C15 C16 C17 0.000 10.0 2 -TQM const_31 C11 C14 C15 C16 180.000 10.0 2 -TQM const_35 C11 C14 C19 C18 180.000 10.0 2 -TQM const_57 C24 C25 C26 S27 0.000 10.0 2 -TQM const_61 C25 C26 S27 C23 0.000 10.0 2 -TQM const_45 C15 C16 C17 C18 0.000 10.0 2 -TQM const_42 C16 C17 C18 F20 180.000 10.0 2 -TQM const_39 F20 C18 C19 C14 180.000 10.0 2 -TQM other_tor_4 C22 C21 C06 O07 90.000 10.0 1 -TQM other_tor_3 C06 C21 C22 C23 180.000 10.0 1 -TQM other_tor_1 C21 C22 C23 C24 90.000 10.0 1 -TQM const_64 C22 C23 S27 C26 180.000 10.0 2 -TQM const_51 C22 C23 C24 C25 180.000 10.0 2 -TQM const_53 C23 C24 C25 C26 0.000 10.0 2 +TQM const_0 C04 C05 C13 C08 180.000 0.0 1 +TQM const_1 O07 C08 C13 C05 0.000 0.0 1 +TQM const_2 C11 C12 C13 C08 0.000 0.0 1 +TQM sp2_sp3_1 O01 C02 C04 C05 120.000 20.0 6 +TQM sp2_sp3_2 C06 C05 C04 C02 -90.000 20.0 6 +TQM const_3 C04 C05 C06 C21 0.000 0.0 1 +TQM const_4 C21 C06 O07 C08 180.000 0.0 1 +TQM const_5 C09 C08 O07 C06 180.000 0.0 1 +TQM const_6 O07 C08 C09 C10 180.000 0.0 1 +TQM const_7 C08 C09 C10 C11 0.000 0.0 1 +TQM const_8 C09 C10 C11 C12 0.000 0.0 1 +TQM const_9 C10 C11 C12 C13 0.000 0.0 1 +TQM sp2_sp2_1 C10 C11 C14 C19 180.000 5.0 2 +TQM const_10 C14 C15 C16 C17 0.000 0.0 1 +TQM const_11 C11 C14 C15 C16 180.000 0.0 1 +TQM const_12 C11 C14 C19 C18 180.000 0.0 1 +TQM const_13 C24 C25 C26 S27 0.000 0.0 1 +TQM const_14 C25 C26 S27 C23 0.000 0.0 1 +TQM const_15 C15 C16 C17 C18 0.000 0.0 1 +TQM const_16 C16 C17 C18 F20 180.000 0.0 1 +TQM const_17 F20 C18 C19 C14 180.000 0.0 1 +TQM const_18 C22 C23 S27 C26 180.000 0.0 1 +TQM const_19 C22 C23 C24 C25 180.000 0.0 1 +TQM const_20 C23 C24 C25 C26 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -235,41 +277,75 @@ TQM plan-1 C05 0.020 TQM plan-1 C06 0.020 TQM plan-1 C08 0.020 TQM plan-1 C09 0.020 -TQM plan-1 C10 0.020 -TQM plan-1 C11 0.020 TQM plan-1 C12 0.020 TQM plan-1 C13 0.020 -TQM plan-1 C14 0.020 TQM plan-1 C21 0.020 -TQM plan-1 H10 0.020 -TQM plan-1 H8 0.020 -TQM plan-1 H9 0.020 TQM plan-1 O07 0.020 +TQM plan-2 C05 0.020 +TQM plan-2 C08 0.020 +TQM plan-2 C09 0.020 +TQM plan-2 C10 0.020 TQM plan-2 C11 0.020 +TQM plan-2 C12 0.020 +TQM plan-2 C13 0.020 TQM plan-2 C14 0.020 -TQM plan-2 C15 0.020 -TQM plan-2 C16 0.020 -TQM plan-2 C17 0.020 -TQM plan-2 C18 0.020 -TQM plan-2 C19 0.020 -TQM plan-2 F20 0.020 -TQM plan-2 H1 0.020 -TQM plan-2 H11 0.020 -TQM plan-2 H2 0.020 -TQM plan-2 H3 0.020 -TQM plan-3 C22 0.020 -TQM plan-3 C23 0.020 -TQM plan-3 C24 0.020 -TQM plan-3 C25 0.020 -TQM plan-3 C26 0.020 -TQM plan-3 H12 0.020 -TQM plan-3 H13 0.020 -TQM plan-3 H4 0.020 -TQM plan-3 S27 0.020 -TQM plan-4 C02 0.020 -TQM plan-4 C04 0.020 -TQM plan-4 O01 0.020 -TQM plan-4 O03 0.020 +TQM plan-2 H10 0.020 +TQM plan-2 H8 0.020 +TQM plan-2 H9 0.020 +TQM plan-2 O07 0.020 +TQM plan-3 C11 0.020 +TQM plan-3 C14 0.020 +TQM plan-3 C15 0.020 +TQM plan-3 C16 0.020 +TQM plan-3 C17 0.020 +TQM plan-3 C18 0.020 +TQM plan-3 C19 0.020 +TQM plan-3 F20 0.020 +TQM plan-3 H1 0.020 +TQM plan-3 H11 0.020 +TQM plan-3 H2 0.020 +TQM plan-3 H3 0.020 +TQM plan-4 C22 0.020 +TQM plan-4 C23 0.020 +TQM plan-4 C24 0.020 +TQM plan-4 C25 0.020 +TQM plan-4 C26 0.020 +TQM plan-4 H12 0.020 +TQM plan-4 H13 0.020 +TQM plan-4 H4 0.020 +TQM plan-4 S27 0.020 +TQM plan-5 C02 0.020 +TQM plan-5 C04 0.020 +TQM plan-5 O01 0.020 +TQM plan-5 O03 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +TQM ring-1 C13 YES +TQM ring-1 C05 YES +TQM ring-1 C06 YES +TQM ring-1 O07 YES +TQM ring-1 C08 YES +TQM ring-2 C13 YES +TQM ring-2 C08 YES +TQM ring-2 C09 YES +TQM ring-2 C10 YES +TQM ring-2 C11 YES +TQM ring-2 C12 YES +TQM ring-3 C15 YES +TQM ring-3 C16 YES +TQM ring-3 C17 YES +TQM ring-3 C18 YES +TQM ring-3 C14 YES +TQM ring-3 C19 YES +TQM ring-4 C23 YES +TQM ring-4 C24 YES +TQM ring-4 C25 YES +TQM ring-4 C26 YES +TQM ring-4 S27 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -277,20 +353,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -TQM SMILES ACDLabs 12.01 c31cc(ccc1oc(C#Cc2cccs2)c3CC(=O)O)c4cccc(c4)F -TQM InChI InChI 1.03 InChI=1S/C22H13FO3S/c23-16-4-1-3-14(11-16)15-6-8-20-18(12-15)19(13-22(24)25)21(26-20)9-7-17-5-2-10-27-17/h1-6,8,10-12H,13H2,(H,24,25) -TQM InChIKey InChI 1.03 UCTKHHLIAARERD-UHFFFAOYSA-N -TQM SMILES_CANONICAL CACTVS 3.385 OC(=O)Cc1c(oc2ccc(cc12)c3cccc(F)c3)C#Cc4sccc4 -TQM SMILES CACTVS 3.385 OC(=O)Cc1c(oc2ccc(cc12)c3cccc(F)c3)C#Cc4sccc4 -TQM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(cc(c1)F)c2ccc3c(c2)c(c(o3)C#Cc4cccs4)CC(=O)O -TQM SMILES "OpenEye OEToolkits" 2.0.7 c1cc(cc(c1)F)c2ccc3c(c2)c(c(o3)C#Cc4cccs4)CC(=O)O +TQM SMILES ACDLabs 12.01 "c31cc(ccc1oc(C#Cc2cccs2)c3CC(=O)O)c4cccc(c4)F" +TQM InChI InChI 1.03 "InChI=1S/C22H13FO3S/c23-16-4-1-3-14(11-16)15-6-8-20-18(12-15)19(13-22(24)25)21(26-20)9-7-17-5-2-10-27-17/h1-6,8,10-12H,13H2,(H,24,25)" +TQM InChIKey InChI 1.03 UCTKHHLIAARERD-UHFFFAOYSA-N +TQM SMILES_CANONICAL CACTVS 3.385 "OC(=O)Cc1c(oc2ccc(cc12)c3cccc(F)c3)C#Cc4sccc4" +TQM SMILES CACTVS 3.385 "OC(=O)Cc1c(oc2ccc(cc12)c3cccc(F)c3)C#Cc4sccc4" +TQM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)F)c2ccc3c(c2)c(c(o3)C#Cc4cccs4)CC(=O)O" +TQM SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)F)c2ccc3c(c2)c(c(o3)C#Cc4cccs4)CC(=O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -TQM acedrg 243 "dictionary generator" -TQM acedrg_database 11 "data source" -TQM rdkit 2017.03.2 "Chemoinformatics tool" -TQM refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TQM acedrg 326 "dictionary generator" +TQM acedrg_database 12 "data source" +TQM rdkit 2023.03.3 "Chemoinformatics tool" +TQM servalcat 0.4.120 'optimization tool' diff --git a/t/TR4.cif b/t/TR4.cif index 326f85f1f..49c7996c0 100644 --- a/t/TR4.cif +++ b/t/TR4.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,82 +7,115 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -TR4 TR4 5-amino-3-(methylsulfanyl)-1-phenyl-1H-pyrazole-4-carbonitrile NON-POLYMER 26 16 . -# +TR4 TR4 "5-amino-3-(methylsulfanyl)-1-phenyl-1H-pyrazole-4-carbonitrile" NON-POLYMER 26 16 . + data_comp_TR4 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -TR4 C01 C CH3 0 -2.222 -1.002 13.722 -TR4 S02 S S2 0 -1.453 -0.635 15.317 -TR4 C03 C CR5 0 -2.341 -0.906 16.793 -TR4 N04 N NRD5 0 -2.319 -2.038 17.482 -TR4 N05 N NR5 0 -3.144 -1.855 18.574 -TR4 C06 C CR5 0 -3.677 -0.604 18.558 -TR4 N07 N NH2 0 -4.527 -0.135 19.507 -TR4 C08 C CR5 0 -3.176 0.018 17.429 -TR4 C09 C CSP 0 -3.471 1.340 17.018 -TR4 N10 N NSP 0 -3.679 2.422 16.692 -TR4 C11 C CR6 0 -3.325 -2.910 19.511 -TR4 C12 C CR16 0 -3.057 -2.688 20.853 -TR4 C13 C CR16 0 -3.237 -3.723 21.761 -TR4 C14 C CR16 0 -3.677 -4.961 21.335 -TR4 C15 C CR16 0 -3.941 -5.172 19.997 -TR4 C16 C CR16 0 -3.767 -4.149 19.074 -TR4 H01 H H 0 -3.020 -0.468 13.623 -TR4 H01A H H 0 -2.451 -1.938 13.686 -TR4 H01B H H 0 -1.601 -0.792 13.013 -TR4 HN07 H H 0 -4.428 0.674 19.821 -TR4 HN0A H H 0 -5.174 -0.643 19.803 -TR4 H12 H H 0 -2.758 -1.845 21.144 -TR4 H13 H H 0 -3.056 -3.577 22.675 -TR4 H14 H H 0 -3.797 -5.661 21.957 -TR4 H15 H H 0 -4.241 -6.017 19.704 -TR4 H16 H H 0 -3.947 -4.294 18.162 +TR4 C01 C01 C CH3 0 -1.090 0.585 14.670 +TR4 S02 S02 S S2 0 -1.036 -1.051 15.402 +TR4 C03 C03 C CR5 0 -2.113 -0.958 16.776 +TR4 N04 N04 N N20 0 -2.207 -2.067 17.494 +TR4 N05 N05 N NH0 0 -3.051 -1.832 18.548 +TR4 C06 C06 C CR5 0 -3.562 -0.562 18.471 +TR4 N07 N07 N NH2 0 -4.454 0.052 19.266 +TR4 C08 C08 C CR5 0 -2.960 0.028 17.329 +TR4 C09 C09 C CSP 0 -3.211 1.363 16.902 +TR4 N10 N10 N NSP 0 -3.415 2.434 16.563 +TR4 C11 C11 C CR6 0 -3.316 -2.914 19.454 +TR4 C12 C12 C CR16 0 -3.604 -2.663 20.786 +TR4 C13 C13 C CR16 0 -3.870 -3.719 21.642 +TR4 C14 C14 C CR16 0 -3.894 -5.009 21.174 +TR4 C15 C15 C CR16 0 -3.639 -5.256 19.846 +TR4 C16 C16 C CR16 0 -3.361 -4.216 18.976 +TR4 H01 H01 H H 0 -1.987 0.777 14.376 +TR4 H01A H01A H H 0 -0.491 0.615 13.915 +TR4 H01B H01B H H 0 -0.817 1.239 15.323 +TR4 HN07 HN07 H H 0 -4.642 0.897 19.155 +TR4 HN0A HN0A H H 0 -4.904 -0.386 19.866 +TR4 H12 H12 H H 0 -3.575 -1.784 21.120 +TR4 H13 H13 H H 0 -4.045 -3.547 22.553 +TR4 H14 H14 H H 0 -4.084 -5.723 21.761 +TR4 H15 H15 H H 0 -3.655 -6.142 19.523 +TR4 H16 H16 H H 0 -3.188 -4.397 18.069 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +TR4 C01 C(SC[5a])(H)3 +TR4 S02 S(C[5a]C[5a]N[5a])(CH3) +TR4 C03 C[5a](C[5a]C[5a]C)(N[5a]N[5a])(SC){1|C<3>,1|N<3>} +TR4 N04 N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]S){1|C<2>,1|N<3>,2|C<3>} +TR4 N05 N[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<2>,1|S<2>,2|C<3>,2|H<1>} +TR4 C06 C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NHH){1|S<2>,2|C<3>} +TR4 N07 N(C[5a]C[5a]N[5a])(H)2 +TR4 C08 C[5a](C[5a]N[5a]N)(C[5a]N[5a]S)(CN){1|C<3>} +TR4 C09 C(C[5a]C[5a]2)(N) +TR4 N10 N(CC[5a]) +TR4 C11 C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|N<3>,2|H<1>,3|C<3>} +TR4 C12 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +TR4 C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +TR4 C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +TR4 C15 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +TR4 C16 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +TR4 H01 H(CHHS) +TR4 H01A H(CHHS) +TR4 H01B H(CHHS) +TR4 HN07 H(NC[5a]H) +TR4 HN0A H(NC[5a]H) +TR4 H12 H(C[6a]C[6a]2) +TR4 H13 H(C[6a]C[6a]2) +TR4 H14 H(C[6a]C[6a]2) +TR4 H15 H(C[6a]C[6a]2) +TR4 H16 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -TR4 C01 S02 SINGLE n 1.809 0.0191 1.809 0.0191 -TR4 S02 C03 SINGLE n 1.744 0.0119 1.744 0.0119 -TR4 C03 N04 DOUBLE y 1.319 0.0166 1.319 0.0166 -TR4 C03 C08 SINGLE y 1.399 0.0200 1.399 0.0200 -TR4 N04 N05 SINGLE y 1.377 0.0159 1.377 0.0159 -TR4 N05 C06 SINGLE y 1.361 0.0118 1.361 0.0118 -TR4 N05 C11 SINGLE n 1.423 0.0100 1.423 0.0100 -TR4 C06 N07 SINGLE n 1.357 0.0178 1.357 0.0178 -TR4 C06 C08 DOUBLE y 1.389 0.0159 1.389 0.0159 -TR4 C08 C09 SINGLE n 1.415 0.0100 1.415 0.0100 -TR4 C09 N10 TRIPLE n 1.149 0.0200 1.149 0.0200 -TR4 C11 C12 DOUBLE y 1.382 0.0100 1.382 0.0100 -TR4 C11 C16 SINGLE y 1.382 0.0100 1.382 0.0100 -TR4 C12 C13 SINGLE y 1.385 0.0100 1.385 0.0100 -TR4 C13 C14 DOUBLE y 1.376 0.0124 1.376 0.0124 -TR4 C14 C15 SINGLE y 1.376 0.0112 1.376 0.0112 -TR4 C15 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 -TR4 C01 H01 SINGLE n 1.089 0.0100 0.965 0.0106 -TR4 C01 H01A SINGLE n 1.089 0.0100 0.965 0.0106 -TR4 C01 H01B SINGLE n 1.089 0.0100 0.965 0.0106 -TR4 N07 HN07 SINGLE n 1.016 0.0100 0.874 0.0200 -TR4 N07 HN0A SINGLE n 1.016 0.0100 0.874 0.0200 -TR4 C12 H12 SINGLE n 1.082 0.0130 0.941 0.0130 -TR4 C13 H13 SINGLE n 1.082 0.0130 0.943 0.0172 -TR4 C14 H14 SINGLE n 1.082 0.0130 0.944 0.0161 -TR4 C15 H15 SINGLE n 1.082 0.0130 0.943 0.0172 -TR4 C16 H16 SINGLE n 1.082 0.0130 0.941 0.0130 +TR4 C01 S02 SINGLE n 1.791 0.0145 1.791 0.0145 +TR4 S02 C03 SINGLE n 1.734 0.0153 1.734 0.0153 +TR4 C03 N04 DOUBLE y 1.323 0.0134 1.323 0.0134 +TR4 C03 C08 SINGLE y 1.395 0.0200 1.395 0.0200 +TR4 N04 N05 SINGLE y 1.366 0.0125 1.366 0.0125 +TR4 N05 C06 SINGLE y 1.365 0.0105 1.365 0.0105 +TR4 N05 C11 SINGLE n 1.424 0.0100 1.424 0.0100 +TR4 C06 N07 SINGLE n 1.339 0.0117 1.339 0.0117 +TR4 C06 C08 DOUBLE y 1.416 0.0200 1.416 0.0200 +TR4 C08 C09 SINGLE n 1.422 0.0102 1.422 0.0102 +TR4 C09 N10 TRIPLE n 1.142 0.0107 1.142 0.0107 +TR4 C11 C12 DOUBLE y 1.383 0.0100 1.383 0.0100 +TR4 C11 C16 SINGLE y 1.383 0.0100 1.383 0.0100 +TR4 C12 C13 SINGLE y 1.385 0.0100 1.385 0.0100 +TR4 C13 C14 DOUBLE y 1.376 0.0151 1.376 0.0151 +TR4 C14 C15 SINGLE y 1.376 0.0128 1.376 0.0128 +TR4 C15 C16 DOUBLE y 1.385 0.0100 1.385 0.0100 +TR4 C01 H01 SINGLE n 1.092 0.0100 0.964 0.0134 +TR4 C01 H01A SINGLE n 1.092 0.0100 0.964 0.0134 +TR4 C01 H01B SINGLE n 1.092 0.0100 0.964 0.0134 +TR4 N07 HN07 SINGLE n 1.013 0.0120 0.874 0.0200 +TR4 N07 HN0A SINGLE n 1.013 0.0120 0.874 0.0200 +TR4 C12 H12 SINGLE n 1.085 0.0150 0.941 0.0135 +TR4 C13 H13 SINGLE n 1.085 0.0150 0.943 0.0182 +TR4 C14 H14 SINGLE n 1.085 0.0150 0.944 0.0170 +TR4 C15 H15 SINGLE n 1.085 0.0150 0.943 0.0182 +TR4 C16 H16 SINGLE n 1.085 0.0150 0.941 0.0135 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -91,48 +123,49 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -TR4 S02 C01 H01 109.066 1.50 -TR4 S02 C01 H01A 109.066 1.50 -TR4 S02 C01 H01B 109.066 1.50 -TR4 H01 C01 H01A 109.466 1.50 -TR4 H01 C01 H01B 109.466 1.50 -TR4 H01A C01 H01B 109.466 1.50 -TR4 C01 S02 C03 120.000 3.00 -TR4 S02 C03 N04 124.783 3.00 -TR4 S02 C03 C08 126.068 2.21 -TR4 N04 C03 C08 109.150 1.50 -TR4 C03 N04 N05 105.524 1.50 -TR4 N04 N05 C06 110.297 1.50 -TR4 N04 N05 C11 119.908 1.50 -TR4 C06 N05 C11 129.795 1.50 -TR4 N05 C06 N07 122.891 2.04 -TR4 N05 C06 C08 107.551 2.30 -TR4 N07 C06 C08 129.558 1.60 -TR4 C06 N07 HN07 119.952 1.50 -TR4 C06 N07 HN0A 119.952 1.50 -TR4 HN07 N07 HN0A 120.096 1.50 -TR4 C03 C08 C06 107.478 2.27 -TR4 C03 C08 C09 127.340 1.56 -TR4 C06 C08 C09 125.182 2.00 -TR4 C08 C09 N10 178.257 1.50 -TR4 N05 C11 C12 119.638 1.50 -TR4 N05 C11 C16 119.638 1.50 -TR4 C12 C11 C16 120.723 1.50 -TR4 C11 C12 C13 119.205 1.50 -TR4 C11 C12 H12 120.331 1.50 -TR4 C13 C12 H12 120.464 1.50 -TR4 C12 C13 C14 120.506 1.50 -TR4 C12 C13 H13 119.582 1.50 -TR4 C14 C13 H13 119.912 1.50 -TR4 C13 C14 C15 119.855 1.50 -TR4 C13 C14 H14 120.073 1.50 -TR4 C15 C14 H14 120.073 1.50 -TR4 C14 C15 C16 120.506 1.50 -TR4 C14 C15 H15 119.912 1.50 -TR4 C16 C15 H15 119.582 1.50 -TR4 C11 C16 C15 119.205 1.50 -TR4 C11 C16 H16 120.331 1.50 -TR4 C15 C16 H16 120.464 1.50 +TR4 S02 C01 H01 109.578 2.48 +TR4 S02 C01 H01A 109.578 2.48 +TR4 S02 C01 H01B 109.578 2.48 +TR4 H01 C01 H01A 109.547 1.50 +TR4 H01 C01 H01B 109.547 1.50 +TR4 H01A C01 H01B 109.547 1.50 +TR4 C01 S02 C03 100.319 1.50 +TR4 S02 C03 N04 124.945 3.00 +TR4 S02 C03 C08 125.207 3.00 +TR4 N04 C03 C08 109.848 3.00 +TR4 C03 N04 N05 105.732 1.50 +TR4 N04 N05 C06 110.770 1.50 +TR4 N04 N05 C11 119.493 2.30 +TR4 C06 N05 C11 129.737 1.50 +TR4 N05 C06 N07 124.747 3.00 +TR4 N05 C06 C08 106.448 1.50 +TR4 N07 C06 C08 128.804 3.00 +TR4 C06 N07 HN07 120.041 3.00 +TR4 C06 N07 HN0A 120.041 3.00 +TR4 HN07 N07 HN0A 119.918 3.00 +TR4 C03 C08 C06 107.202 3.00 +TR4 C03 C08 C09 125.383 3.00 +TR4 C06 C08 C09 127.415 3.00 +TR4 C08 C09 N10 180.000 3.00 +TR4 N05 C11 C12 119.611 1.50 +TR4 N05 C11 C16 119.611 1.50 +TR4 C12 C11 C16 120.778 1.50 +TR4 C11 C12 C13 119.195 1.50 +TR4 C11 C12 H12 120.337 1.50 +TR4 C13 C12 H12 120.468 1.50 +TR4 C12 C13 C14 120.477 1.50 +TR4 C12 C13 H13 119.609 1.50 +TR4 C14 C13 H13 119.914 1.50 +TR4 C13 C14 C15 119.876 1.50 +TR4 C13 C14 H14 120.062 1.50 +TR4 C15 C14 H14 120.062 1.50 +TR4 C14 C15 C16 120.477 1.50 +TR4 C14 C15 H15 119.914 1.50 +TR4 C16 C15 H15 119.609 1.50 +TR4 C11 C16 C15 119.195 1.50 +TR4 C11 C16 H16 120.337 1.50 +TR4 C15 C16 H16 120.468 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -143,71 +176,90 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -TR4 sp3_sp3_2 H01 C01 S02 C03 -60.000 10.0 3 -TR4 const_15 N05 C11 C12 C13 180.000 10.0 2 -TR4 const_39 N05 C11 C16 C15 180.000 10.0 2 -TR4 const_17 C11 C12 C13 C14 0.000 10.0 2 -TR4 const_21 C12 C13 C14 C15 0.000 10.0 2 -TR4 const_25 C13 C14 C15 C16 0.000 10.0 2 -TR4 const_29 C14 C15 C16 C11 0.000 10.0 2 -TR4 sp2_sp2_1 N04 C03 S02 C01 180.000 5.0 2 -TR4 const_sp2_sp2_2 S02 C03 N04 N05 180.000 5.0 2 -TR4 const_36 S02 C03 C08 C09 0.000 10.0 2 -TR4 const_sp2_sp2_3 C03 N04 N05 C06 0.000 5.0 2 -TR4 sp2_sp2_4 C12 C11 N05 N04 0.000 5.0 2 -TR4 const_sp2_sp2_7 N07 C06 N05 N04 180.000 5.0 2 -TR4 sp2_sp2_7 N05 C06 N07 HN07 180.000 5.0 2 -TR4 const_12 N07 C06 C08 C09 0.000 10.0 2 -TR4 other_tor_1 N10 C09 C08 C03 90.000 10.0 1 +TR4 sp2_sp3_1 H01 C01 S02 C03 -60.000 20.0 3 +TR4 const_0 N05 C11 C12 C13 180.000 0.0 1 +TR4 const_1 N05 C11 C16 C15 180.000 0.0 1 +TR4 const_2 C11 C12 C13 C14 0.000 0.0 1 +TR4 const_3 C12 C13 C14 C15 0.000 0.0 1 +TR4 const_4 C13 C14 C15 C16 0.000 0.0 1 +TR4 const_5 C14 C15 C16 C11 0.000 0.0 1 +TR4 sp2_sp2_1 N04 C03 S02 C01 180.000 5.0 2 +TR4 const_6 S02 C03 N04 N05 180.000 0.0 1 +TR4 const_7 S02 C03 C08 C09 0.000 0.0 1 +TR4 const_8 C03 N04 N05 C06 0.000 0.0 1 +TR4 sp2_sp2_2 C12 C11 N05 N04 0.000 5.0 2 +TR4 const_9 N07 C06 N05 N04 180.000 0.0 1 +TR4 sp2_sp2_3 N05 C06 N07 HN07 180.000 5.0 2 +TR4 const_10 N07 C06 C08 C09 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -TR4 plan-1 C11 0.020 -TR4 plan-1 C12 0.020 -TR4 plan-1 C13 0.020 -TR4 plan-1 C14 0.020 -TR4 plan-1 C15 0.020 -TR4 plan-1 C16 0.020 -TR4 plan-1 H12 0.020 -TR4 plan-1 H13 0.020 -TR4 plan-1 H14 0.020 -TR4 plan-1 H15 0.020 -TR4 plan-1 H16 0.020 -TR4 plan-1 N05 0.020 -TR4 plan-2 C03 0.020 -TR4 plan-2 C06 0.020 -TR4 plan-2 C08 0.020 -TR4 plan-2 C09 0.020 -TR4 plan-2 C11 0.020 -TR4 plan-2 N04 0.020 -TR4 plan-2 N05 0.020 -TR4 plan-2 N07 0.020 -TR4 plan-2 S02 0.020 -TR4 plan-3 C06 0.020 -TR4 plan-3 HN07 0.020 -TR4 plan-3 HN0A 0.020 -TR4 plan-3 N07 0.020 +TR4 plan-1 C11 0.020 +TR4 plan-1 C12 0.020 +TR4 plan-1 C13 0.020 +TR4 plan-1 C14 0.020 +TR4 plan-1 C15 0.020 +TR4 plan-1 C16 0.020 +TR4 plan-1 H12 0.020 +TR4 plan-1 H13 0.020 +TR4 plan-1 H14 0.020 +TR4 plan-1 H15 0.020 +TR4 plan-1 H16 0.020 +TR4 plan-1 N05 0.020 +TR4 plan-2 C03 0.020 +TR4 plan-2 C06 0.020 +TR4 plan-2 C08 0.020 +TR4 plan-2 C09 0.020 +TR4 plan-2 C11 0.020 +TR4 plan-2 N04 0.020 +TR4 plan-2 N05 0.020 +TR4 plan-2 N07 0.020 +TR4 plan-2 S02 0.020 +TR4 plan-3 C06 0.020 +TR4 plan-3 HN07 0.020 +TR4 plan-3 HN0A 0.020 +TR4 plan-3 N07 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +TR4 ring-1 C11 YES +TR4 ring-1 C12 YES +TR4 ring-1 C13 YES +TR4 ring-1 C14 YES +TR4 ring-1 C15 YES +TR4 ring-1 C16 YES +TR4 ring-2 C03 YES +TR4 ring-2 N04 YES +TR4 ring-2 N05 YES +TR4 ring-2 C06 YES +TR4 ring-2 C08 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -TR4 SMILES ACDLabs 12.01 N#Cc1c(N)n(nc1SC)c2ccccc2 -TR4 SMILES_CANONICAL CACTVS 3.370 CSc1nn(c(N)c1C#N)c2ccccc2 -TR4 SMILES CACTVS 3.370 CSc1nn(c(N)c1C#N)c2ccccc2 -TR4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 CSc1c(c(n(n1)c2ccccc2)N)C#N -TR4 SMILES "OpenEye OEToolkits" 1.7.0 CSc1c(c(n(n1)c2ccccc2)N)C#N -TR4 InChI InChI 1.03 InChI=1S/C11H10N4S/c1-16-11-9(7-12)10(13)15(14-11)8-5-3-2-4-6-8/h2-6H,13H2,1H3 -TR4 InChIKey InChI 1.03 IIOQJYJHSDCILE-UHFFFAOYSA-N +TR4 SMILES ACDLabs 12.01 "N#Cc1c(N)n(nc1SC)c2ccccc2" +TR4 SMILES_CANONICAL CACTVS 3.370 "CSc1nn(c(N)c1C#N)c2ccccc2" +TR4 SMILES CACTVS 3.370 "CSc1nn(c(N)c1C#N)c2ccccc2" +TR4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CSc1c(c(n(n1)c2ccccc2)N)C#N" +TR4 SMILES "OpenEye OEToolkits" 1.7.0 "CSc1c(c(n(n1)c2ccccc2)N)C#N" +TR4 InChI InChI 1.03 "InChI=1S/C11H10N4S/c1-16-11-9(7-12)10(13)15(14-11)8-5-3-2-4-6-8/h2-6H,13H2,1H3" +TR4 InChIKey InChI 1.03 IIOQJYJHSDCILE-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -TR4 acedrg 243 "dictionary generator" -TR4 acedrg_database 11 "data source" -TR4 rdkit 2017.03.2 "Chemoinformatics tool" -TR4 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TR4 acedrg 326 "dictionary generator" +TR4 acedrg_database 12 "data source" +TR4 rdkit 2023.03.3 "Chemoinformatics tool" +TR4 servalcat 0.4.120 'optimization tool' diff --git a/t/TUW.cif b/t/TUW.cif index 51edd840d..c0fb021a8 100644 --- a/t/TUW.cif +++ b/t/TUW.cif @@ -7,163 +7,234 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -TUW TUW 6-[[(1~{R})-1-(4-chlorophenyl)-7-fluoranyl-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxidanylidene-5-(2-oxidanylpropan-2-yl)isoindol-2-yl]methyl]pyridine-3-carbonitrile NON-POLYMER 65 38 . +TUW TUW "6-[[(1~{R})-1-(4-chlorophenyl)-7-fluoranyl-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxidanylidene-5-(2-oxidanylpropan-2-yl)isoindol-2-yl]methyl]pyridine-3-carbonitrile" NON-POLYMER 65 38 . data_comp_TUW loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -TUW C1 C CH2 0 19.314 10.308 16.871 -TUW C3 C CT 0 18.786 9.114 16.122 -TUW C6 C CT 0 21.408 8.907 13.487 -TUW C8 C CH2 0 22.868 10.310 15.132 -TUW C10 C CR16 0 25.129 11.098 14.324 -TUW C11 C CR16 0 25.891 12.012 13.618 -TUW C12 C CR6 0 25.261 13.091 12.977 -TUW C13 C CSP 0 25.983 14.084 12.224 -TUW C15 C CR16 0 23.870 13.183 13.089 -TUW C19 C CR56 0 22.719 6.916 13.658 -TUW C21 C CR6 0 22.237 4.768 12.664 -TUW C22 C CR16 0 21.077 5.321 12.113 -TUW C23 C CR6 0 20.740 6.642 12.333 -TUW C25 C CR56 0 21.564 7.442 13.111 -TUW C26 C CT 0 22.578 3.286 12.389 -TUW C27 C CH3 0 21.427 2.369 12.795 -TUW C28 C CH3 0 22.892 3.078 10.911 -TUW C31 C CR16 0 20.462 10.615 11.827 -TUW C35 C CR16 0 22.809 10.610 10.364 -TUW C36 C CR16 0 22.686 9.812 11.492 -TUW C37 C CH2 0 17.682 8.335 16.749 -TUW C38 C CH2 0 17.403 9.206 15.575 -TUW O2 O OH1 0 20.181 9.875 17.911 -TUW C4 C CH2 0 19.803 8.361 15.309 -TUW O5 O O2 0 20.198 9.176 14.196 -TUW N7 N NR5 0 22.602 9.081 14.392 -TUW C9 C CR6 0 23.753 11.274 14.378 -TUW N14 N NSP 0 26.519 14.913 11.636 -TUW N16 N NRD6 0 23.132 12.300 13.770 -TUW C17 C CR5 0 23.410 7.964 14.436 -TUW O18 O O 0 24.479 7.890 15.041 -TUW C20 C CR16 0 23.066 5.582 13.442 -TUW F24 F F 0 19.613 7.138 11.789 -TUW O29 O OH1 0 23.743 2.840 13.120 -TUW C30 C CR6 0 21.515 9.801 12.248 -TUW C32 C CR16 0 20.579 11.414 10.699 -TUW C33 C CR6 0 21.752 11.401 9.981 -TUW CL1 CL CL 0 21.900 12.404 8.565 -TUW H39 H H 0 18.565 10.828 17.261 -TUW H40 H H 0 19.811 10.905 16.256 -TUW H44 H H 0 23.298 10.080 15.982 -TUW H45 H H 0 22.016 10.749 15.340 -TUW H46 H H 0 25.539 10.368 14.760 -TUW H47 H H 0 26.825 11.913 13.568 -TUW H48 H H 0 23.426 13.909 12.660 -TUW H50 H H 0 20.512 4.782 11.584 -TUW H51 H H 0 21.113 2.615 13.683 -TUW H53 H H 0 21.735 1.446 12.805 -TUW H52 H H 0 20.698 2.459 12.158 -TUW H54 H H 0 22.093 3.243 10.382 -TUW H56 H H 0 23.192 2.164 10.768 -TUW H55 H H 0 23.594 3.695 10.639 -TUW H58 H H 0 19.655 10.630 12.312 -TUW H60 H H 0 23.605 10.608 9.866 -TUW H61 H H 0 23.413 9.270 11.752 -TUW H62 H H 0 17.670 7.367 16.611 -TUW H63 H H 0 17.353 8.630 17.622 -TUW H65 H H 0 17.221 8.770 14.719 -TUW H64 H H 0 16.904 10.033 15.730 -TUW H43 H H 0 19.712 9.768 18.610 -TUW H41 H H 0 19.412 7.512 14.979 -TUW H42 H H 0 20.590 8.138 15.870 -TUW H49 H H 0 23.858 5.230 13.824 -TUW H57 H H 0 23.582 2.840 13.954 -TUW H59 H H 0 19.863 11.959 10.429 +TUW C1 C1 C CH2 0 -1.781 -4.252 0.199 +TUW C3 C2 C CT 0 -2.393 -3.203 1.099 +TUW C6 C3 C CT 0 -0.612 -0.071 -0.150 +TUW C8 C4 C CH2 0 -1.966 1.712 1.159 +TUW C10 C5 C CR16 0 -1.294 4.013 0.372 +TUW C11 C6 C CR16 0 -1.485 5.086 -0.477 +TUW C12 C7 C CR6 0 -2.509 5.036 -1.415 +TUW C13 C8 C CSP 0 -2.752 6.124 -2.323 +TUW C15 C9 C CR16 0 -3.309 3.891 -1.460 +TUW C19 C10 C CR56 0 1.420 0.208 1.061 +TUW C21 C11 C CR6 0 3.525 -0.959 0.717 +TUW C22 C12 C CR16 0 2.893 -1.672 -0.323 +TUW C23 C13 C CR6 0 1.573 -1.439 -0.664 +TUW C25 C14 C CR56 0 0.842 -0.500 0.032 +TUW C26 C15 C CT 0 4.998 -1.250 1.081 +TUW C27 C16 C CH3 0 5.876 -0.016 1.327 +TUW C28 C17 C CH3 0 5.038 -2.197 2.281 +TUW C31 C18 C CR16 0 -1.863 0.130 -2.371 +TUW C35 C19 C CR16 0 -0.119 2.066 -3.287 +TUW C36 C20 C CR16 0 0.053 1.511 -2.031 +TUW C37 C21 C CH2 0 -3.237 -3.680 2.250 +TUW C38 C22 C CH2 0 -3.888 -3.039 1.066 +TUW O2 O1 O OH1 0 -1.652 -3.782 -1.142 +TUW C4 C23 C CH2 0 -1.559 -1.960 1.310 +TUW O5 O2 O O2 0 -1.473 -1.205 0.079 +TUW N7 N1 N NH0 0 -0.725 0.966 0.911 +TUW C9 C24 C CR6 0 -2.134 2.920 0.267 +TUW N14 N2 N NSP 0 -2.946 6.987 -3.047 +TUW N16 N3 N N20 0 -3.122 2.849 -0.636 +TUW C17 C25 C CR5 0 0.421 1.139 1.624 +TUW O18 O3 O O 0 0.570 1.933 2.556 +TUW C20 C26 C CR16 0 2.747 -0.008 1.423 +TUW F24 F1 F F 0 1.025 -2.145 -1.677 +TUW O29 O4 O OH1 0 5.717 -1.988 0.062 +TUW C30 C27 C CR6 0 -0.809 0.527 -1.553 +TUW C32 C28 C CR16 0 -2.038 0.682 -3.629 +TUW C33 C29 C CR6 0 -1.164 1.643 -4.069 +TUW CL1 CL1 CL CL 0 -1.383 2.339 -5.650 +TUW H39 H39 H H 0 -2.324 -5.072 0.196 +TUW H40 H40 H H 0 -0.890 -4.491 0.537 +TUW H44 H44 H H 0 -2.726 1.107 1.025 +TUW H45 H45 H H 0 -1.981 2.005 2.094 +TUW H46 H46 H H 0 -0.613 4.029 1.006 +TUW H47 H47 H H 0 -0.925 5.842 -0.417 +TUW H48 H48 H H 0 -4.011 3.844 -2.095 +TUW H50 H50 H H 0 3.385 -2.315 -0.804 +TUW H51 H51 H H 0 5.583 0.445 2.133 +TUW H53 H53 H H 0 5.801 0.588 0.568 +TUW H52 H52 H H 0 6.805 -0.287 1.430 +TUW H54 H54 H H 0 5.961 -2.430 2.489 +TUW H56 H56 H H 0 4.544 -3.006 2.069 +TUW H55 H55 H H 0 4.632 -1.766 3.053 +TUW H58 H58 H H 0 -2.466 -0.529 -2.075 +TUW H60 H60 H H 0 0.472 2.725 -3.600 +TUW H61 H61 H H 0 0.769 1.806 -1.495 +TUW H62 H62 H H 0 -3.355 -4.646 2.367 +TUW H63 H63 H H 0 -3.208 -3.167 3.086 +TUW H65 H65 H H 0 -4.403 -3.616 0.463 +TUW H64 H64 H H 0 -4.257 -2.137 1.182 +TUW H43 H43 H H 0 -2.421 -3.770 -1.506 +TUW H41 H41 H H 0 -1.951 -1.390 2.008 +TUW H42 H42 H H 0 -0.659 -2.216 1.605 +TUW H49 H49 H H 0 3.128 0.483 2.130 +TUW H57 H57 H H 0 5.735 -1.592 -0.685 +TUW H59 H59 H H 0 -2.749 0.401 -4.175 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +TUW C1 C(C[3]C[3]2C)(OH)(H)2 +TUW C3 C[3](C[3]C[3]HH)2(CHHO)2 +TUW C6 C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(OC){1|F<1>,1|O<1>,2|H<1>,4|C<3>} +TUW C8 C(C[6a]C[6a]N[6a])(N[5]C[5]2)(H)2 +TUW C10 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<2>,1|C<3>} +TUW C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>} +TUW C12 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN){1|C<3>,1|H<1>} +TUW C13 C(C[6a]C[6a]2)(N) +TUW C15 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +TUW C19 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]O){1|F<1>,1|O<2>,2|C<3>,2|C<4>} +TUW C21 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCCO){1|F<1>,2|C<3>} +TUW C22 C[6a](C[6a]C[5,6a]F)(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|H<1>} +TUW C23 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(F){1|C<4>,1|N<3>,1|O<2>,3|C<3>} +TUW C25 C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]N[5]O)(C[6a]C[6a]F){1|C<4>,1|O<1>,2|H<1>,3|C<3>} +TUW C26 C(C[6a]C[6a]2)(CH3)2(OH) +TUW C27 C(CC[6a]CO)(H)3 +TUW C28 C(CC[6a]CO)(H)3 +TUW C31 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|Cl<1>,1|H<1>,1|N<3>,1|O<2>,2|C<3>} +TUW C35 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +TUW C36 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|Cl<1>,1|H<1>,1|N<3>,1|O<2>,2|C<3>} +TUW C37 C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2 +TUW C38 C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2 +TUW O2 O(CC[3]HH)(H) +TUW C4 C(C[3]C[3]2C)(OC[5])(H)2 +TUW O5 O(C[5]C[5,6a]C[6a]N[5])(CC[3]HH) +TUW N7 N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(CC[6a]HH){4|C<3>} +TUW C9 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CN[5]HH){1|C<3>,2|H<1>} +TUW N14 N(CC[6a]) +TUW N16 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +TUW C17 C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<2>,3|C<3>} +TUW O18 O(C[5]C[5,6a]N[5]) +TUW C20 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>} +TUW F24 F(C[6a]C[5,6a]C[6a]) +TUW O29 O(CC[6a]CC)(H) +TUW C30 C[6a](C[5]C[5,6a]N[5]O)(C[6a]C[6a]H)2{1|C<4>,2|H<1>,4|C<3>} +TUW C32 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +TUW C33 C[6a](C[6a]C[6a]H)2(Cl){1|C<3>,2|H<1>} +TUW CL1 Cl(C[6a]C[6a]2) +TUW H39 H(CC[3]HO) +TUW H40 H(CC[3]HO) +TUW H44 H(CC[6a]N[5]H) +TUW H45 H(CC[6a]N[5]H) +TUW H46 H(C[6a]C[6a]2) +TUW H47 H(C[6a]C[6a]2) +TUW H48 H(C[6a]C[6a]N[6a]) +TUW H50 H(C[6a]C[6a]2) +TUW H51 H(CCHH) +TUW H53 H(CCHH) +TUW H52 H(CCHH) +TUW H54 H(CCHH) +TUW H56 H(CCHH) +TUW H55 H(CCHH) +TUW H58 H(C[6a]C[6a]2) +TUW H60 H(C[6a]C[6a]2) +TUW H61 H(C[6a]C[6a]2) +TUW H62 H(C[3]C[3]2H) +TUW H63 H(C[3]C[3]2H) +TUW H65 H(C[3]C[3]2H) +TUW H64 H(C[3]C[3]2H) +TUW H43 H(OC) +TUW H41 H(CC[3]HO) +TUW H42 H(CC[3]HO) +TUW H49 H(C[6a]C[5,6a]C[6a]) +TUW H57 H(OC) +TUW H59 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -TUW C33 CL1 SINGLE n 1.741 0.0100 1.741 0.0100 -TUW C35 C33 DOUBLE y 1.373 0.0107 1.373 0.0107 -TUW C32 C33 SINGLE y 1.373 0.0107 1.373 0.0107 +TUW C33 CL1 SINGLE n 1.741 0.0126 1.741 0.0126 +TUW C35 C33 DOUBLE y 1.374 0.0120 1.374 0.0120 +TUW C32 C33 SINGLE y 1.374 0.0120 1.374 0.0120 TUW C35 C36 SINGLE y 1.384 0.0100 1.384 0.0100 TUW C26 C28 SINGLE n 1.525 0.0100 1.525 0.0100 TUW C31 C32 DOUBLE y 1.384 0.0100 1.384 0.0100 -TUW C36 C30 DOUBLE y 1.387 0.0100 1.387 0.0100 -TUW C13 N14 TRIPLE n 1.149 0.0200 1.149 0.0200 -TUW C23 F24 SINGLE n 1.346 0.0115 1.346 0.0115 -TUW C12 C13 SINGLE n 1.440 0.0102 1.440 0.0102 -TUW C22 C23 SINGLE y 1.376 0.0100 1.376 0.0100 -TUW C21 C22 DOUBLE y 1.391 0.0100 1.391 0.0100 -TUW C21 C26 SINGLE n 1.540 0.0100 1.540 0.0100 -TUW C26 O29 SINGLE n 1.440 0.0158 1.440 0.0158 +TUW C36 C30 DOUBLE y 1.388 0.0100 1.388 0.0100 +TUW C13 N14 TRIPLE n 1.143 0.0104 1.143 0.0104 +TUW C23 F24 SINGLE n 1.351 0.0102 1.351 0.0102 +TUW C12 C13 SINGLE n 1.438 0.0100 1.438 0.0100 +TUW C22 C23 SINGLE y 1.383 0.0118 1.383 0.0118 +TUW C21 C22 DOUBLE y 1.400 0.0136 1.400 0.0136 +TUW C21 C26 SINGLE n 1.533 0.0100 1.533 0.0100 +TUW C26 O29 SINGLE n 1.442 0.0134 1.442 0.0134 TUW C26 C27 SINGLE n 1.525 0.0100 1.525 0.0100 -TUW C31 C30 SINGLE y 1.387 0.0100 1.387 0.0100 -TUW C6 C30 SINGLE n 1.519 0.0141 1.519 0.0141 -TUW C23 C25 DOUBLE y 1.384 0.0118 1.384 0.0118 -TUW C21 C20 SINGLE y 1.390 0.0102 1.390 0.0102 -TUW C11 C12 SINGLE y 1.399 0.0124 1.399 0.0124 -TUW C10 C11 DOUBLE y 1.381 0.0100 1.381 0.0100 -TUW C12 C15 DOUBLE y 1.395 0.0100 1.395 0.0100 -TUW C6 C25 SINGLE n 1.520 0.0106 1.520 0.0106 +TUW C31 C30 SINGLE y 1.388 0.0100 1.388 0.0100 +TUW C6 C30 SINGLE n 1.526 0.0100 1.526 0.0100 +TUW C23 C25 DOUBLE y 1.380 0.0100 1.380 0.0100 +TUW C21 C20 SINGLE y 1.392 0.0194 1.392 0.0194 +TUW C11 C12 SINGLE y 1.390 0.0100 1.390 0.0100 +TUW C10 C11 DOUBLE y 1.382 0.0102 1.382 0.0102 +TUW C12 C15 DOUBLE y 1.398 0.0100 1.398 0.0100 +TUW C6 C25 SINGLE n 1.526 0.0100 1.526 0.0100 TUW C19 C25 SINGLE y 1.381 0.0100 1.381 0.0100 -TUW C19 C20 DOUBLE y 1.392 0.0101 1.392 0.0101 -TUW C10 C9 SINGLE y 1.382 0.0138 1.382 0.0138 -TUW C6 O5 SINGLE n 1.419 0.0124 1.419 0.0124 -TUW C6 N7 SINGLE n 1.499 0.0200 1.499 0.0200 -TUW C15 N16 SINGLE y 1.333 0.0100 1.333 0.0100 -TUW C19 C17 SINGLE n 1.476 0.0117 1.476 0.0117 -TUW C4 O5 SINGLE n 1.431 0.0100 1.431 0.0100 -TUW C9 N16 DOUBLE y 1.338 0.0124 1.338 0.0124 -TUW C8 C9 SINGLE n 1.509 0.0100 1.509 0.0100 -TUW N7 C17 SINGLE n 1.370 0.0200 1.370 0.0200 -TUW C8 N7 SINGLE n 1.456 0.0100 1.456 0.0100 -TUW C17 O18 DOUBLE n 1.230 0.0110 1.230 0.0110 -TUW C3 C38 SINGLE n 1.487 0.0173 1.487 0.0173 -TUW C37 C38 SINGLE n 1.491 0.0140 1.491 0.0140 -TUW C3 C4 SINGLE n 1.504 0.0100 1.504 0.0100 -TUW C1 C3 SINGLE n 1.504 0.0100 1.504 0.0100 -TUW C3 C37 SINGLE n 1.487 0.0173 1.487 0.0173 -TUW C1 O2 SINGLE n 1.421 0.0143 1.421 0.0143 -TUW C1 H39 SINGLE n 1.089 0.0100 0.991 0.0200 -TUW C1 H40 SINGLE n 1.089 0.0100 0.991 0.0200 -TUW C8 H44 SINGLE n 1.089 0.0100 0.980 0.0167 -TUW C8 H45 SINGLE n 1.089 0.0100 0.980 0.0167 -TUW C10 H46 SINGLE n 1.082 0.0130 0.944 0.0192 -TUW C11 H47 SINGLE n 1.082 0.0130 0.941 0.0168 -TUW C15 H48 SINGLE n 1.082 0.0130 0.953 0.0158 -TUW C22 H50 SINGLE n 1.082 0.0130 0.943 0.0168 -TUW C27 H51 SINGLE n 1.089 0.0100 0.973 0.0141 -TUW C27 H53 SINGLE n 1.089 0.0100 0.973 0.0141 -TUW C27 H52 SINGLE n 1.089 0.0100 0.973 0.0141 -TUW C28 H54 SINGLE n 1.089 0.0100 0.973 0.0141 -TUW C28 H56 SINGLE n 1.089 0.0100 0.973 0.0141 -TUW C28 H55 SINGLE n 1.089 0.0100 0.973 0.0141 -TUW C31 H58 SINGLE n 1.082 0.0130 0.943 0.0164 -TUW C35 H60 SINGLE n 1.082 0.0130 0.939 0.0176 -TUW C36 H61 SINGLE n 1.082 0.0130 0.943 0.0164 -TUW C37 H62 SINGLE n 1.089 0.0100 0.978 0.0171 -TUW C37 H63 SINGLE n 1.089 0.0100 0.978 0.0171 -TUW C38 H65 SINGLE n 1.089 0.0100 0.978 0.0171 -TUW C38 H64 SINGLE n 1.089 0.0100 0.978 0.0171 -TUW O2 H43 SINGLE n 0.970 0.0120 0.848 0.0200 -TUW C4 H41 SINGLE n 1.089 0.0100 0.991 0.0200 -TUW C4 H42 SINGLE n 1.089 0.0100 0.991 0.0200 -TUW C20 H49 SINGLE n 1.082 0.0130 0.949 0.0200 -TUW O29 H57 SINGLE n 0.970 0.0120 0.848 0.0200 -TUW C32 H59 SINGLE n 1.082 0.0130 0.939 0.0176 +TUW C19 C20 DOUBLE y 1.394 0.0157 1.394 0.0157 +TUW C10 C9 SINGLE y 1.381 0.0126 1.381 0.0126 +TUW C6 O5 SINGLE n 1.423 0.0157 1.423 0.0157 +TUW C6 N7 SINGLE n 1.481 0.0100 1.481 0.0100 +TUW C15 N16 SINGLE y 1.341 0.0134 1.341 0.0134 +TUW C19 C17 SINGLE n 1.477 0.0100 1.477 0.0100 +TUW C4 O5 SINGLE n 1.422 0.0200 1.422 0.0200 +TUW C9 N16 DOUBLE y 1.338 0.0112 1.338 0.0112 +TUW C8 C9 SINGLE n 1.509 0.0100 1.509 0.0100 +TUW N7 C17 SINGLE n 1.353 0.0100 1.353 0.0100 +TUW C8 N7 SINGLE n 1.461 0.0100 1.461 0.0100 +TUW C17 O18 DOUBLE n 1.231 0.0100 1.231 0.0100 +TUW C3 C38 SINGLE n 1.494 0.0157 1.494 0.0157 +TUW C37 C38 SINGLE n 1.498 0.0178 1.498 0.0178 +TUW C3 C4 SINGLE n 1.503 0.0100 1.503 0.0100 +TUW C1 C3 SINGLE n 1.503 0.0100 1.503 0.0100 +TUW C3 C37 SINGLE n 1.494 0.0157 1.494 0.0157 +TUW C1 O2 SINGLE n 1.419 0.0200 1.419 0.0200 +TUW C1 H39 SINGLE n 1.092 0.0100 0.981 0.0174 +TUW C1 H40 SINGLE n 1.092 0.0100 0.981 0.0174 +TUW C8 H44 SINGLE n 1.092 0.0100 0.980 0.0134 +TUW C8 H45 SINGLE n 1.092 0.0100 0.980 0.0134 +TUW C10 H46 SINGLE n 1.085 0.0150 0.931 0.0200 +TUW C11 H47 SINGLE n 1.085 0.0150 0.943 0.0163 +TUW C15 H48 SINGLE n 1.085 0.0150 0.948 0.0147 +TUW C22 H50 SINGLE n 1.085 0.0150 0.943 0.0169 +TUW C27 H51 SINGLE n 1.092 0.0100 0.972 0.0176 +TUW C27 H53 SINGLE n 1.092 0.0100 0.972 0.0176 +TUW C27 H52 SINGLE n 1.092 0.0100 0.972 0.0176 +TUW C28 H54 SINGLE n 1.092 0.0100 0.972 0.0176 +TUW C28 H56 SINGLE n 1.092 0.0100 0.972 0.0176 +TUW C28 H55 SINGLE n 1.092 0.0100 0.972 0.0176 +TUW C31 H58 SINGLE n 1.085 0.0150 0.942 0.0107 +TUW C35 H60 SINGLE n 1.085 0.0150 0.939 0.0151 +TUW C36 H61 SINGLE n 1.085 0.0150 0.942 0.0107 +TUW C37 H62 SINGLE n 1.092 0.0100 0.980 0.0144 +TUW C37 H63 SINGLE n 1.092 0.0100 0.980 0.0144 +TUW C38 H65 SINGLE n 1.092 0.0100 0.980 0.0144 +TUW C38 H64 SINGLE n 1.092 0.0100 0.980 0.0144 +TUW O2 H43 SINGLE n 0.972 0.0180 0.849 0.0200 +TUW C4 H41 SINGLE n 1.092 0.0100 0.981 0.0174 +TUW C4 H42 SINGLE n 1.092 0.0100 0.981 0.0174 +TUW C20 H49 SINGLE n 1.085 0.0150 0.942 0.0111 +TUW O29 H57 SINGLE n 0.972 0.0180 0.840 0.0200 +TUW C32 H59 SINGLE n 1.085 0.0150 0.939 0.0151 loop_ _chem_comp_angle.comp_id @@ -172,128 +243,128 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -TUW C3 C1 O2 109.902 2.55 -TUW C3 C1 H39 110.422 1.50 -TUW C3 C1 H40 110.422 1.50 -TUW O2 C1 H39 109.489 1.50 -TUW O2 C1 H40 109.489 1.50 -TUW H39 C1 H40 108.095 1.50 -TUW C38 C3 C4 117.199 1.50 -TUW C38 C3 C1 117.199 1.50 -TUW C38 C3 C37 58.989 1.50 -TUW C4 C3 C1 114.509 1.76 -TUW C4 C3 C37 117.199 1.50 -TUW C1 C3 C37 117.199 1.50 -TUW C30 C6 C25 112.728 1.61 -TUW C30 C6 O5 109.255 2.50 -TUW C30 C6 N7 112.597 1.76 -TUW C25 C6 O5 113.145 1.50 -TUW C25 C6 N7 101.401 1.50 -TUW O5 C6 N7 111.195 1.50 -TUW C9 C8 N7 112.591 1.56 -TUW C9 C8 H44 109.103 1.50 -TUW C9 C8 H45 109.103 1.50 -TUW N7 C8 H44 108.791 1.50 -TUW N7 C8 H45 108.791 1.50 -TUW H44 C8 H45 107.927 1.50 -TUW C11 C10 C9 119.088 1.50 -TUW C11 C10 H46 120.325 1.50 -TUW C9 C10 H46 120.587 1.50 -TUW C12 C11 C10 119.730 1.50 -TUW C12 C11 H47 120.080 1.50 -TUW C10 C11 H47 120.189 1.50 -TUW C13 C12 C11 122.896 1.50 -TUW C13 C12 C15 119.498 3.00 -TUW C11 C12 C15 117.607 1.50 -TUW N14 C13 C12 177.968 1.50 -TUW C12 C15 N16 122.986 1.50 -TUW C12 C15 H48 118.581 1.50 -TUW N16 C15 H48 118.433 1.50 -TUW C25 C19 C20 121.050 1.50 -TUW C25 C19 C17 108.964 1.50 -TUW C20 C19 C17 129.986 1.50 -TUW C22 C21 C26 120.383 1.60 -TUW C22 C21 C20 119.010 1.50 -TUW C26 C21 C20 120.607 1.71 -TUW C23 C22 C21 120.538 1.50 -TUW C23 C22 H50 119.924 1.73 -TUW C21 C22 H50 119.538 1.50 -TUW F24 C23 C22 119.635 1.50 -TUW F24 C23 C25 120.847 1.50 -TUW C22 C23 C25 119.519 1.50 -TUW C23 C25 C6 129.035 1.50 -TUW C23 C25 C19 120.316 1.50 -TUW C6 C25 C19 110.649 1.50 -TUW C28 C26 C21 111.264 2.02 -TUW C28 C26 O29 106.984 1.50 -TUW C28 C26 C27 109.831 1.50 -TUW C21 C26 O29 109.518 2.08 -TUW C21 C26 C27 111.264 2.02 -TUW O29 C26 C27 106.984 1.50 -TUW C26 C27 H51 109.410 1.50 -TUW C26 C27 H53 109.410 1.50 -TUW C26 C27 H52 109.410 1.50 -TUW H51 C27 H53 109.338 1.50 -TUW H51 C27 H52 109.338 1.50 -TUW H53 C27 H52 109.338 1.50 -TUW C26 C28 H54 109.410 1.50 -TUW C26 C28 H56 109.410 1.50 -TUW C26 C28 H55 109.410 1.50 -TUW H54 C28 H56 109.338 1.50 -TUW H54 C28 H55 109.338 1.50 -TUW H56 C28 H55 109.338 1.50 -TUW C32 C31 C30 120.800 1.50 -TUW C32 C31 H58 119.508 1.50 -TUW C30 C31 H58 119.692 1.50 -TUW C33 C35 C36 119.356 1.50 -TUW C33 C35 H60 120.329 1.50 -TUW C36 C35 H60 120.315 1.50 -TUW C35 C36 C30 120.800 1.50 -TUW C35 C36 H61 119.508 1.50 -TUW C30 C36 H61 119.692 1.50 -TUW C38 C37 C3 60.077 2.22 -TUW C38 C37 H62 117.661 1.50 -TUW C38 C37 H63 117.661 1.50 -TUW C3 C37 H62 117.817 1.50 -TUW C3 C37 H63 117.817 1.50 +TUW C3 C1 O2 109.710 3.00 +TUW C3 C1 H39 110.255 1.94 +TUW C3 C1 H40 110.255 1.94 +TUW O2 C1 H39 109.549 1.50 +TUW O2 C1 H40 109.549 1.50 +TUW H39 C1 H40 108.294 1.50 +TUW C38 C3 C4 117.199 1.50 +TUW C38 C3 C1 117.199 1.50 +TUW C38 C3 C37 59.541 1.50 +TUW C4 C3 C1 114.336 3.00 +TUW C4 C3 C37 117.199 1.50 +TUW C1 C3 C37 117.199 1.50 +TUW C30 C6 C25 113.437 3.00 +TUW C30 C6 O5 109.415 3.00 +TUW C30 C6 N7 111.646 3.00 +TUW C25 C6 O5 111.502 3.00 +TUW C25 C6 N7 100.599 1.50 +TUW O5 C6 N7 111.208 2.89 +TUW C9 C8 N7 112.678 3.00 +TUW C9 C8 H44 109.087 1.50 +TUW C9 C8 H45 109.087 1.50 +TUW N7 C8 H44 108.812 1.50 +TUW N7 C8 H45 108.812 1.50 +TUW H44 C8 H45 108.117 1.50 +TUW C11 C10 C9 118.920 1.50 +TUW C11 C10 H46 120.436 1.50 +TUW C9 C10 H46 120.644 1.50 +TUW C12 C11 C10 119.683 1.50 +TUW C12 C11 H47 120.434 1.50 +TUW C10 C11 H47 119.883 1.50 +TUW C13 C12 C11 121.358 1.50 +TUW C13 C12 C15 120.036 1.50 +TUW C11 C12 C15 118.606 1.50 +TUW N14 C13 C12 180.000 3.00 +TUW C12 C15 N16 122.493 1.50 +TUW C12 C15 H48 119.091 1.50 +TUW N16 C15 H48 118.416 1.50 +TUW C25 C19 C20 121.112 1.50 +TUW C25 C19 C17 108.918 1.50 +TUW C20 C19 C17 129.969 1.50 +TUW C22 C21 C26 120.443 2.71 +TUW C22 C21 C20 119.071 1.50 +TUW C26 C21 C20 120.486 2.98 +TUW C23 C22 C21 120.526 1.83 +TUW C23 C22 H50 120.160 1.71 +TUW C21 C22 H50 119.314 1.50 +TUW F24 C23 C22 119.100 1.72 +TUW F24 C23 C25 121.421 1.50 +TUW C22 C23 C25 119.479 1.50 +TUW C23 C25 C6 129.257 1.50 +TUW C23 C25 C19 120.287 1.50 +TUW C6 C25 C19 110.456 1.50 +TUW C28 C26 C21 111.166 3.00 +TUW C28 C26 O29 107.160 2.49 +TUW C28 C26 C27 110.119 1.62 +TUW C21 C26 O29 109.340 3.00 +TUW C21 C26 C27 111.166 3.00 +TUW O29 C26 C27 107.160 2.49 +TUW C26 C27 H51 109.441 1.50 +TUW C26 C27 H53 109.441 1.50 +TUW C26 C27 H52 109.441 1.50 +TUW H51 C27 H53 109.362 1.50 +TUW H51 C27 H52 109.362 1.50 +TUW H53 C27 H52 109.362 1.50 +TUW C26 C28 H54 109.441 1.50 +TUW C26 C28 H56 109.441 1.50 +TUW C26 C28 H55 109.441 1.50 +TUW H54 C28 H56 109.362 1.50 +TUW H54 C28 H55 109.362 1.50 +TUW H56 C28 H55 109.362 1.50 +TUW C32 C31 C30 120.691 1.50 +TUW C32 C31 H58 119.610 1.50 +TUW C30 C31 H58 119.700 1.50 +TUW C33 C35 C36 119.208 1.50 +TUW C33 C35 H60 120.389 1.50 +TUW C36 C35 H60 120.403 1.50 +TUW C35 C36 C30 120.691 1.50 +TUW C35 C36 H61 119.610 1.50 +TUW C30 C36 H61 119.700 1.50 +TUW C38 C37 C3 60.229 1.50 +TUW C38 C37 H62 117.665 1.50 +TUW C38 C37 H63 117.665 1.50 +TUW C3 C37 H62 117.717 1.50 +TUW C3 C37 H63 117.717 1.50 TUW H62 C37 H63 114.773 1.50 -TUW C3 C38 C37 60.077 2.22 -TUW C3 C38 H65 117.817 1.50 -TUW C3 C38 H64 117.817 1.50 -TUW C37 C38 H65 117.661 1.50 -TUW C37 C38 H64 117.661 1.50 +TUW C3 C38 C37 60.229 1.50 +TUW C3 C38 H65 117.717 1.50 +TUW C3 C38 H64 117.717 1.50 +TUW C37 C38 H65 117.665 1.50 +TUW C37 C38 H64 117.665 1.50 TUW H65 C38 H64 114.773 1.50 -TUW C1 O2 H43 107.279 2.64 -TUW O5 C4 C3 109.902 2.55 -TUW O5 C4 H41 109.680 1.50 -TUW O5 C4 H42 109.680 1.50 -TUW C3 C4 H41 110.422 1.50 -TUW C3 C4 H42 110.422 1.50 -TUW H41 C4 H42 108.095 1.50 -TUW C6 O5 C4 114.719 2.29 -TUW C6 N7 C17 113.217 1.50 -TUW C6 N7 C8 122.827 1.87 -TUW C17 N7 C8 123.956 1.50 -TUW C10 C9 N16 122.633 1.50 -TUW C10 C9 C8 121.281 1.93 -TUW N16 C9 C8 116.086 1.69 -TUW C15 N16 C9 117.955 1.50 -TUW C19 C17 N7 106.215 1.50 -TUW C19 C17 O18 128.938 1.50 -TUW N7 C17 O18 124.847 1.50 -TUW C21 C20 C19 119.568 1.50 -TUW C21 C20 H49 119.837 1.50 -TUW C19 C20 H49 120.595 1.50 -TUW C26 O29 H57 109.016 2.46 -TUW C36 C30 C31 118.192 1.50 -TUW C36 C30 C6 120.904 1.50 -TUW C31 C30 C6 120.904 1.50 -TUW C33 C32 C31 119.356 1.50 -TUW C33 C32 H59 120.329 1.50 -TUW C31 C32 H59 120.315 1.50 -TUW CL1 C33 C35 119.252 1.50 -TUW CL1 C33 C32 119.252 1.50 -TUW C35 C33 C32 121.495 1.50 +TUW C1 O2 H43 107.372 3.00 +TUW O5 C4 C3 109.710 3.00 +TUW O5 C4 H41 109.627 1.50 +TUW O5 C4 H42 109.627 1.50 +TUW C3 C4 H41 110.255 1.94 +TUW C3 C4 H42 110.255 1.94 +TUW H41 C4 H42 108.294 1.50 +TUW C6 O5 C4 114.397 3.00 +TUW C6 N7 C17 113.678 1.50 +TUW C6 N7 C8 122.581 1.50 +TUW C17 N7 C8 123.741 1.50 +TUW C10 C9 N16 122.557 1.50 +TUW C10 C9 C8 121.384 3.00 +TUW N16 C9 C8 116.059 3.00 +TUW C15 N16 C9 117.742 1.50 +TUW C19 C17 N7 106.268 1.50 +TUW C19 C17 O18 128.914 1.50 +TUW N7 C17 O18 124.818 1.50 +TUW C21 C20 C19 119.526 1.50 +TUW C21 C20 H49 119.886 1.50 +TUW C19 C20 H49 120.588 1.50 +TUW C26 O29 H57 109.243 3.00 +TUW C36 C30 C31 118.826 1.50 +TUW C36 C30 C6 120.585 1.50 +TUW C31 C30 C6 120.585 1.50 +TUW C33 C32 C31 119.208 1.50 +TUW C33 C32 H59 120.389 1.50 +TUW C31 C32 H59 120.403 1.50 +TUW CL1 C33 C35 119.310 1.50 +TUW CL1 C33 C32 119.310 1.50 +TUW C35 C33 C32 121.381 1.50 loop_ _chem_comp_tor.comp_id @@ -305,43 +376,42 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -TUW sp3_sp3_55 O2 C1 C3 C4 180.000 10.0 3 -TUW sp3_sp3_73 H46 C10 C11 C12 180.000 10.0 3 -TUW const_31 C26 C21 C22 C23 180.000 10.0 2 -TUW sp2_sp3_10 C20 C21 C26 O29 -30.000 10.0 6 -TUW const_34 C19 C20 C21 C26 180.000 10.0 2 -TUW const_26 C21 C22 C23 F24 180.000 10.0 2 -TUW const_24 F24 C23 C25 C6 0.000 10.0 2 -TUW sp3_sp3_39 C28 C26 C27 H52 180.000 10.0 3 -TUW sp3_sp3_24 O29 C26 C28 H55 -60.000 10.0 3 -TUW sp3_sp3_30 C27 C26 O29 H57 -60.000 10.0 3 -TUW const_59 C6 C30 C31 C32 180.000 10.0 2 -TUW const_37 C30 C31 C32 C33 0.000 10.0 2 -TUW const_49 C33 C35 C36 C30 0.000 10.0 2 -TUW const_47 CL1 C33 C35 C36 180.000 10.0 2 -TUW const_53 C31 C30 C36 C35 0.000 10.0 2 -TUW sp3_sp3_66 C4 C3 C37 H63 60.000 10.0 3 -TUW sp3_sp3_4 C4 C3 C38 C37 -60.000 10.0 3 -TUW sp3_sp3_51 C1 C3 C4 H42 -60.000 10.0 3 -TUW sp3_sp3_45 H42 C4 O5 C6 -60.000 10.0 3 -TUW sp2_sp2_8 O18 C17 N7 C8 0.000 5.0 2 -TUW const_16 C8 C9 N16 C15 180.000 10.0 2 -TUW sp2_sp3_6 C23 C25 C6 O5 60.000 10.0 6 -TUW sp3_sp3_42 N7 C6 O5 C4 -60.000 10.0 3 -TUW sp3_sp3_44 H41 C4 O5 C6 60.000 10.0 3 -TUW sp2_sp3_16 C31 C30 C6 C25 -30.000 10.0 6 -TUW const_42 C31 C32 C33 CL1 180.000 10.0 2 -TUW sp2_sp3_34 C17 N7 C8 H44 -30.000 10.0 6 -TUW sp2_sp3_28 N16 C9 C8 H44 -30.000 10.0 6 -TUW const_68 H46 C10 C9 C8 0.000 10.0 2 -TUW const_sp2_sp2_1 C9 C10 C11 C12 0.000 5.0 2 -TUW const_sp2_sp2_6 C10 C11 C12 C13 180.000 5.0 2 -TUW sp2_sp3_7 C22 C21 C26 O29 150.000 10.0 6 -TUW const_11 C13 C12 C15 N16 180.000 10.0 2 -TUW const_13 C12 C15 N16 C9 0.000 10.0 2 -TUW const_17 C20 C19 C25 C23 0.000 10.0 2 -TUW sp2_sp2_3 O18 C17 C19 C25 180.000 5.0 2 -TUW const_63 C17 C19 C20 C21 180.000 10.0 2 +TUW sp3_sp3_1 O2 C1 C3 C4 180.000 10.0 3 +TUW sp3_sp3_2 H39 C1 O2 H43 60.000 10.0 3 +TUW const_0 C26 C21 C22 C23 180.000 0.0 1 +TUW sp2_sp3_1 C22 C21 C26 C28 -90.000 20.0 6 +TUW const_1 C19 C20 C21 C26 180.000 0.0 1 +TUW const_2 C21 C22 C23 F24 180.000 0.0 1 +TUW const_3 F24 C23 C25 C6 0.000 0.0 1 +TUW sp3_sp3_3 C28 C26 C27 H51 -60.000 10.0 3 +TUW sp3_sp3_4 O29 C26 C28 H54 60.000 10.0 3 +TUW sp3_sp3_5 C28 C26 O29 H57 180.000 10.0 3 +TUW const_4 C36 C30 C31 C32 0.000 0.0 1 +TUW const_5 C30 C31 C32 C33 0.000 0.0 1 +TUW const_6 C33 C35 C36 C30 0.000 0.0 1 +TUW const_7 CL1 C33 C35 C36 180.000 0.0 1 +TUW const_8 C31 C30 C36 C35 0.000 0.0 1 +TUW sp3_sp3_6 C4 C3 C37 C38 180.000 10.0 3 +TUW sp3_sp3_7 C4 C3 C38 C37 -60.000 10.0 3 +TUW sp3_sp3_8 C1 C3 C4 O5 60.000 10.0 3 +TUW sp3_sp3_9 C3 C4 O5 C6 180.000 10.0 3 +TUW sp2_sp2_1 O18 C17 N7 C8 0.000 5.0 1 +TUW const_9 C8 C9 N16 C15 180.000 0.0 1 +TUW sp2_sp3_2 C23 C25 C6 O5 60.000 20.0 6 +TUW sp3_sp3_10 C30 C6 O5 C4 180.000 10.0 3 +TUW sp2_sp3_3 C8 N7 C6 O5 60.000 20.0 6 +TUW sp2_sp3_4 C36 C30 C6 O5 -90.000 20.0 6 +TUW const_10 C31 C32 C33 CL1 180.000 0.0 1 +TUW sp2_sp3_5 C6 N7 C8 C9 -90.000 20.0 6 +TUW sp2_sp3_6 C10 C9 C8 N7 -90.000 20.0 6 +TUW const_11 C11 C10 C9 C8 180.000 0.0 1 +TUW const_12 C9 C10 C11 C12 0.000 0.0 1 +TUW const_13 C10 C11 C12 C13 180.000 0.0 1 +TUW const_14 C13 C12 C15 N16 180.000 0.0 1 +TUW const_15 C12 C15 N16 C9 0.000 0.0 1 +TUW const_16 C20 C19 C25 C23 0.000 0.0 1 +TUW sp2_sp2_2 O18 C17 C19 C25 180.000 5.0 1 +TUW const_17 C25 C19 C20 C21 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -351,8 +421,8 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -TUW chir_1 C3 C4 C1 C38 both -TUW chir_2 C6 O5 N7 C25 negative +TUW chir_1 C6 O5 N7 C25 negative +TUW chir_2 C3 C4 C1 C38 both TUW chir_3 C26 O29 C21 C28 both loop_ @@ -368,7 +438,7 @@ TUW plan-1 C22 0.020 TUW plan-1 C23 0.020 TUW plan-1 C25 0.020 TUW plan-1 C26 0.020 -TUW plan-1 C6 0.020 +TUW plan-1 C6 0.020 TUW plan-1 F24 0.020 TUW plan-1 H49 0.020 TUW plan-1 H50 0.020 @@ -378,7 +448,7 @@ TUW plan-2 C32 0.020 TUW plan-2 C33 0.020 TUW plan-2 C35 0.020 TUW plan-2 C36 0.020 -TUW plan-2 C6 0.020 +TUW plan-2 C6 0.020 TUW plan-2 CL1 0.020 TUW plan-2 H58 0.020 TUW plan-2 H59 0.020 @@ -389,40 +459,72 @@ TUW plan-3 C11 0.020 TUW plan-3 C12 0.020 TUW plan-3 C13 0.020 TUW plan-3 C15 0.020 -TUW plan-3 C8 0.020 -TUW plan-3 C9 0.020 +TUW plan-3 C8 0.020 +TUW plan-3 C9 0.020 TUW plan-3 H46 0.020 TUW plan-3 H47 0.020 TUW plan-3 H48 0.020 TUW plan-3 N16 0.020 TUW plan-4 C17 0.020 -TUW plan-4 C6 0.020 -TUW plan-4 C8 0.020 -TUW plan-4 N7 0.020 +TUW plan-4 C6 0.020 +TUW plan-4 C8 0.020 +TUW plan-4 N7 0.020 TUW plan-5 C17 0.020 TUW plan-5 C19 0.020 -TUW plan-5 N7 0.020 +TUW plan-5 N7 0.020 TUW plan-5 O18 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +TUW ring-1 C19 YES +TUW ring-1 C21 YES +TUW ring-1 C22 YES +TUW ring-1 C23 YES +TUW ring-1 C25 YES +TUW ring-1 C20 YES +TUW ring-2 C6 NO +TUW ring-2 C19 NO +TUW ring-2 C25 NO +TUW ring-2 N7 NO +TUW ring-2 C17 NO +TUW ring-3 C31 YES +TUW ring-3 C35 YES +TUW ring-3 C36 YES +TUW ring-3 C30 YES +TUW ring-3 C32 YES +TUW ring-3 C33 YES +TUW ring-4 C3 NO +TUW ring-4 C37 NO +TUW ring-4 C38 NO +TUW ring-5 C10 YES +TUW ring-5 C11 YES +TUW ring-5 C12 YES +TUW ring-5 C15 YES +TUW ring-5 C9 YES +TUW ring-5 N16 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -TUW InChI InChI 1.03 InChI=1S/C29H27ClFN3O4/c1-27(2,37)20-11-23-25(24(31)12-20)29(19-4-6-21(30)7-5-19,38-17-28(16-35)9-10-28)34(26(23)36)15-22-8-3-18(13-32)14-33-22/h3-8,11-12,14,35,37H,9-10,15-17H2,1-2H3/t29-/m1/s1 -TUW InChIKey InChI 1.03 GDVBWGYVVZIZIR-GDLZYMKVSA-N -TUW SMILES_CANONICAL CACTVS 3.385 CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(cn3)C#N)[C@@]2(OCC4(CO)CC4)c5ccc(Cl)cc5 -TUW SMILES CACTVS 3.385 CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(cn3)C#N)[C]2(OCC4(CO)CC4)c5ccc(Cl)cc5 -TUW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC(C)(c1cc2c(c(c1)F)[C@@](N(C2=O)Cc3ccc(cn3)C#N)(c4ccc(cc4)Cl)OCC5(CC5)CO)O -TUW SMILES "OpenEye OEToolkits" 2.0.7 CC(C)(c1cc2c(c(c1)F)C(N(C2=O)Cc3ccc(cn3)C#N)(c4ccc(cc4)Cl)OCC5(CC5)CO)O +TUW InChI InChI 1.03 "InChI=1S/C29H27ClFN3O4/c1-27(2,37)20-11-23-25(24(31)12-20)29(19-4-6-21(30)7-5-19,38-17-28(16-35)9-10-28)34(26(23)36)15-22-8-3-18(13-32)14-33-22/h3-8,11-12,14,35,37H,9-10,15-17H2,1-2H3/t29-/m1/s1" +TUW InChIKey InChI 1.03 GDVBWGYVVZIZIR-GDLZYMKVSA-N +TUW SMILES_CANONICAL CACTVS 3.385 "CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(cn3)C#N)[C@@]2(OCC4(CO)CC4)c5ccc(Cl)cc5" +TUW SMILES CACTVS 3.385 "CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(cn3)C#N)[C]2(OCC4(CO)CC4)c5ccc(Cl)cc5" +TUW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(c1cc2c(c(c1)F)[C@@](N(C2=O)Cc3ccc(cn3)C#N)(c4ccc(cc4)Cl)OCC5(CC5)CO)O" +TUW SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(c1cc2c(c(c1)F)C(N(C2=O)Cc3ccc(cn3)C#N)(c4ccc(cc4)Cl)OCC5(CC5)CO)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -TUW acedrg 243 "dictionary generator" -TUW acedrg_database 11 "data source" -TUW rdkit 2017.03.2 "Chemoinformatics tool" -TUW refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TUW acedrg 326 "dictionary generator" +TUW acedrg_database 12 "data source" +TUW rdkit 2023.03.3 "Chemoinformatics tool" +TUW servalcat 0.4.120 'optimization tool' diff --git a/t/TVV.cif b/t/TVV.cif index 94d8b9ef8..8b7cd20de 100644 --- a/t/TVV.cif +++ b/t/TVV.cif @@ -13,81 +13,116 @@ data_comp_TVV loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -TVV C1 C CH1 0 -1.373 28.778 17.564 -TVV C2 C CH1 0 -1.703 27.434 16.927 -TVV O2 O OH1 0 -3.032 27.042 17.262 -TVV O5 O O2 0 0.010 29.114 17.370 -TVV C5 C CH1 0 0.930 28.146 17.924 -TVV C6 C CH2 0 2.322 28.712 17.757 -TVV O6 O OH1 0 2.528 29.836 18.610 -TVV C4 C CH1 0 0.728 26.798 17.218 -TVV O4 O OH1 0 1.057 26.911 15.829 -TVV C3 C CH1 0 -0.724 26.358 17.391 -TVV O3 O O2 0 -0.957 25.162 16.615 -TVV CAQ C CH2 0 -0.765 23.929 17.298 -TVV CAD C CSP 0 -1.966 23.538 18.036 -TVV CAC C CSP 0 -2.953 23.255 18.597 -TVV O1 O OH1 0 -2.184 29.761 17.005 -TVV H1 H H 0 -1.553 28.731 18.537 -TVV H2 H H 0 -1.639 27.537 15.947 -TVV HO2 H H 0 -3.248 26.375 16.797 -TVV H5 H H 0 0.739 28.033 18.886 -TVV H61 H H 0 2.453 28.985 16.825 -TVV H62 H H 0 2.982 28.020 17.968 -TVV HO6 H H 0 1.998 30.461 18.389 -TVV H4 H H 0 1.317 26.125 17.634 -TVV HO4 H H 0 0.737 27.614 15.494 -TVV H3 H H 0 -0.893 26.166 18.347 -TVV H65 H H 0 -0.006 24.014 17.920 -TVV HAQ H H 0 -0.544 23.231 16.639 -TVV HAD H H 0 -3.760 23.031 19.047 -TVV HO1 H H 0 -2.036 30.493 17.403 +TVV C1 C1 C CH1 0 -0.864 -1.818 1.048 +TVV C2 C2 C CH1 0 0.080 -1.740 -0.170 +TVV O2 O2 O OH1 0 1.221 -2.578 0.010 +TVV O5 O5 O O2 0 -1.808 -0.719 1.108 +TVV C5 C5 C CH1 0 -1.312 0.631 0.950 +TVV C6 C6 C CH2 0 -2.505 1.547 1.140 +TVV O6 O6 O OH1 0 -2.143 2.923 1.086 +TVV C4 C4 C CH1 0 -0.578 0.718 -0.401 +TVV O4 O4 O OH1 0 -1.431 0.509 -1.532 +TVV C3 C3 C CH1 0 0.566 -0.307 -0.436 +TVV O3 O3 O O2 0 1.160 -0.206 -1.751 +TVV CAQ CAQ C CH2 0 2.583 -0.106 -1.859 +TVV CAD CAD C CSP 0 3.089 1.226 -1.509 +TVV CAC CAC C CSP 0 3.487 2.300 -1.236 +TVV O1 O1 O OH1 0 -1.584 -3.013 0.996 +TVV H1 H1 H H 0 -0.318 -1.817 1.874 +TVV H2 H2 H H 0 -0.421 -2.059 -0.956 +TVV HO2 HO2 H H 0 1.002 -3.390 0.068 +TVV H5 H5 H H 0 -0.658 0.822 1.678 +TVV H61 H61 H H 0 -2.917 1.361 2.018 +TVV H62 H62 H H 0 -3.177 1.361 0.440 +TVV HO6 HO6 H H 0 -2.832 3.400 1.200 +TVV H4 H4 H H 0 -0.185 1.627 -0.494 +TVV HO4 HO4 H H 0 -1.983 1.133 -1.651 +TVV H3 H3 H H 0 1.229 -0.056 0.242 +TVV H65 H65 H H 0 2.836 -0.303 -2.785 +TVV HAQ HAQ H H 0 3.006 -0.782 -1.285 +TVV HAD HAD H H 0 3.807 3.171 -1.017 +TVV HO1 HO1 H H 0 -2.074 -3.072 1.676 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +TVV C1 C[6](C[6]C[6]HO)(O[6]C[6])(OH)(H){1|O<2>,2|C<4>,2|H<1>} +TVV C2 C[6](C[6]C[6]HO)(C[6]O[6]HO)(OH)(H){1|C<4>,1|H<1>,1|O<2>} +TVV O2 O(C[6]C[6]2H)(H) +TVV O5 O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>} +TVV C5 C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>} +TVV C6 C(C[6]C[6]O[6]H)(OH)(H)2 +TVV O6 O(CC[6]HH)(H) +TVV C4 C[6](C[6]C[6]HO)(C[6]O[6]CH)(OH)(H){1|C<4>,1|H<1>,1|O<2>} +TVV O4 O(C[6]C[6]2H)(H) +TVV C3 C[6](C[6]C[6]HO)2(OC)(H){1|C<4>,2|H<1>,2|O<2>} +TVV O3 O(C[6]C[6]2H)(CCHH) +TVV CAQ C(OC[6])(CC)(H)2 +TVV CAD C(CHHO)(CH) +TVV CAC C(CC)(H) +TVV O1 O(C[6]C[6]O[6]H)(H) +TVV H1 H(C[6]C[6]O[6]O) +TVV H2 H(C[6]C[6]2O) +TVV HO2 H(OC[6]) +TVV H5 H(C[6]C[6]O[6]C) +TVV H61 H(CC[6]HO) +TVV H62 H(CC[6]HO) +TVV HO6 H(OC) +TVV H4 H(C[6]C[6]2O) +TVV HO4 H(OC[6]) +TVV H3 H(C[6]C[6]2O) +TVV H65 H(CCHO) +TVV HAQ H(CCHO) +TVV HAD H(CC) +TVV HO1 H(OC[6]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -TVV C4 O4 SINGLE n 1.425 0.0176 1.425 0.0176 -TVV O3 CAQ SINGLE n 1.420 0.0100 1.420 0.0100 -TVV C3 O3 SINGLE n 1.436 0.0184 1.436 0.0184 -TVV C2 O2 SINGLE n 1.425 0.0112 1.425 0.0112 -TVV C2 C3 SINGLE n 1.522 0.0154 1.522 0.0154 -TVV C1 C2 SINGLE n 1.516 0.0200 1.516 0.0200 -TVV CAQ CAD SINGLE n 1.462 0.0100 1.462 0.0100 -TVV C4 C3 SINGLE n 1.522 0.0154 1.522 0.0154 -TVV C5 C4 SINGLE n 1.524 0.0200 1.524 0.0200 -TVV C1 O5 SINGLE n 1.431 0.0165 1.431 0.0165 -TVV O5 C5 SINGLE n 1.440 0.0195 1.440 0.0195 -TVV C5 C6 SINGLE n 1.511 0.0142 1.511 0.0142 -TVV C6 O6 SINGLE n 1.426 0.0200 1.426 0.0200 -TVV CAD CAC TRIPLE n 1.171 0.0134 1.171 0.0134 -TVV C1 O1 SINGLE n 1.392 0.0200 1.392 0.0200 -TVV C1 H1 SINGLE n 1.089 0.0100 0.990 0.0200 -TVV C2 H2 SINGLE n 1.089 0.0100 0.987 0.0140 -TVV O2 HO2 SINGLE n 0.970 0.0120 0.841 0.0200 -TVV C5 H5 SINGLE n 1.089 0.0100 0.988 0.0182 -TVV C6 H61 SINGLE n 1.089 0.0100 0.980 0.0184 -TVV C6 H62 SINGLE n 1.089 0.0100 0.980 0.0184 -TVV O6 HO6 SINGLE n 0.970 0.0120 0.848 0.0200 -TVV C4 H4 SINGLE n 1.089 0.0100 0.986 0.0131 -TVV O4 HO4 SINGLE n 0.970 0.0120 0.841 0.0200 -TVV C3 H3 SINGLE n 1.089 0.0100 0.989 0.0181 -TVV CAQ H65 SINGLE n 1.089 0.0100 0.985 0.0100 -TVV CAQ HAQ SINGLE n 1.089 0.0100 0.985 0.0100 -TVV CAC HAD SINGLE n 1.048 0.0100 0.950 0.0200 -TVV O1 HO1 SINGLE n 0.970 0.0120 0.846 0.0200 +TVV C4 O4 SINGLE n 1.426 0.0100 1.426 0.0100 +TVV O3 CAQ SINGLE n 1.421 0.0111 1.421 0.0111 +TVV C3 O3 SINGLE n 1.429 0.0149 1.429 0.0149 +TVV C2 O2 SINGLE n 1.424 0.0100 1.424 0.0100 +TVV C2 C3 SINGLE n 1.527 0.0100 1.527 0.0100 +TVV C1 C2 SINGLE n 1.514 0.0200 1.514 0.0200 +TVV CAQ CAD SINGLE n 1.465 0.0100 1.465 0.0100 +TVV C4 C3 SINGLE n 1.527 0.0100 1.527 0.0100 +TVV C5 C4 SINGLE n 1.527 0.0100 1.527 0.0100 +TVV C1 O5 SINGLE n 1.432 0.0158 1.432 0.0158 +TVV O5 C5 SINGLE n 1.437 0.0120 1.437 0.0120 +TVV C5 C6 SINGLE n 1.512 0.0104 1.512 0.0104 +TVV C6 O6 SINGLE n 1.422 0.0156 1.422 0.0156 +TVV CAD CAC TRIPLE n 1.177 0.0139 1.177 0.0139 +TVV C1 O1 SINGLE n 1.395 0.0200 1.395 0.0200 +TVV C1 H1 SINGLE n 1.092 0.0100 0.989 0.0200 +TVV C2 H2 SINGLE n 1.092 0.0100 0.985 0.0159 +TVV O2 HO2 SINGLE n 0.972 0.0180 0.840 0.0200 +TVV C5 H5 SINGLE n 1.092 0.0100 0.997 0.0100 +TVV C6 H61 SINGLE n 1.092 0.0100 0.988 0.0153 +TVV C6 H62 SINGLE n 1.092 0.0100 0.988 0.0153 +TVV O6 HO6 SINGLE n 0.972 0.0180 0.846 0.0200 +TVV C4 H4 SINGLE n 1.092 0.0100 0.995 0.0100 +TVV O4 HO4 SINGLE n 0.972 0.0180 0.840 0.0200 +TVV C3 H3 SINGLE n 1.092 0.0100 0.980 0.0100 +TVV CAQ H65 SINGLE n 1.092 0.0100 0.980 0.0185 +TVV CAQ HAQ SINGLE n 1.092 0.0100 0.980 0.0185 +TVV CAC HAD SINGLE n 1.044 0.0220 0.953 0.0200 +TVV O1 HO1 SINGLE n 0.972 0.0180 0.840 0.0200 loop_ _chem_comp_angle.comp_id @@ -96,56 +131,56 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -TVV C2 C1 O5 110.495 2.07 -TVV C2 C1 O1 109.304 2.75 -TVV C2 C1 H1 109.287 1.97 -TVV O5 C1 O1 110.093 3.00 -TVV O5 C1 H1 108.645 1.60 -TVV O1 C1 H1 108.897 1.73 -TVV O2 C2 C3 108.784 2.40 -TVV O2 C2 C1 109.956 1.70 -TVV O2 C2 H2 108.551 1.50 -TVV C3 C2 C1 110.229 1.69 -TVV C3 C2 H2 109.172 1.50 -TVV C1 C2 H2 107.431 2.02 -TVV C2 O2 HO2 109.126 2.06 -TVV C1 O5 C5 113.507 1.73 -TVV C4 C5 O5 109.140 1.86 -TVV C4 C5 C6 112.996 1.59 -TVV C4 C5 H5 108.960 1.50 -TVV O5 C5 C6 106.879 1.50 -TVV O5 C5 H5 109.134 1.50 -TVV C6 C5 H5 109.269 1.50 -TVV C5 C6 O6 111.299 2.09 -TVV C5 C6 H61 109.363 1.50 -TVV C5 C6 H62 109.363 1.50 -TVV O6 C6 H61 109.265 1.50 -TVV O6 C6 H62 109.265 1.50 -TVV H61 C6 H62 108.155 1.50 -TVV C6 O6 HO6 109.472 2.41 -TVV O4 C4 C3 110.191 1.50 -TVV O4 C4 C5 109.072 2.07 -TVV O4 C4 H4 109.194 1.50 -TVV C3 C4 C5 109.530 2.25 -TVV C3 C4 H4 109.014 1.50 -TVV C5 C4 H4 109.223 1.50 -TVV C4 O4 HO4 109.564 3.00 -TVV O3 C3 C2 109.116 2.14 -TVV O3 C3 C4 109.116 2.14 -TVV O3 C3 H3 109.096 1.50 -TVV C2 C3 C4 111.667 1.71 -TVV C2 C3 H3 109.359 1.50 -TVV C4 C3 H3 109.558 1.50 -TVV CAQ O3 C3 114.596 1.50 -TVV O3 CAQ CAD 111.252 1.52 -TVV O3 CAQ H65 108.980 1.50 -TVV O3 CAQ HAQ 108.980 1.50 -TVV CAD CAQ H65 109.560 1.50 -TVV CAD CAQ HAQ 109.560 1.50 -TVV H65 CAQ HAQ 108.181 1.50 -TVV CAQ CAD CAC 177.632 1.50 -TVV CAD CAC HAD 179.396 1.50 -TVV C1 O1 HO1 108.606 2.51 +TVV C2 C1 O5 110.401 3.00 +TVV C2 C1 O1 110.139 3.00 +TVV C2 C1 H1 109.328 2.96 +TVV O5 C1 O1 108.794 3.00 +TVV O5 C1 H1 109.009 2.28 +TVV O1 C1 H1 109.194 2.61 +TVV O2 C2 C3 109.205 3.00 +TVV O2 C2 C1 109.730 3.00 +TVV O2 C2 H2 108.790 1.81 +TVV C3 C2 C1 110.065 2.54 +TVV C3 C2 H2 109.133 1.50 +TVV C1 C2 H2 107.978 3.00 +TVV C2 O2 HO2 109.250 3.00 +TVV C1 O5 C5 113.117 2.86 +TVV C4 C5 O5 109.344 2.89 +TVV C4 C5 C6 112.967 2.47 +TVV C4 C5 H5 108.992 1.59 +TVV O5 C5 C6 106.815 1.61 +TVV O5 C5 H5 109.163 1.50 +TVV C6 C5 H5 109.276 1.50 +TVV C5 C6 O6 111.292 3.00 +TVV C5 C6 H61 109.349 1.50 +TVV C5 C6 H62 109.349 1.50 +TVV O6 C6 H61 109.225 1.50 +TVV O6 C6 H62 109.225 1.50 +TVV H61 C6 H62 108.216 1.55 +TVV C6 O6 HO6 109.424 3.00 +TVV O4 C4 C3 110.327 2.06 +TVV O4 C4 C5 109.329 3.00 +TVV O4 C4 H4 109.149 2.76 +TVV C3 C4 C5 109.530 3.00 +TVV C3 C4 H4 109.007 1.50 +TVV C5 C4 H4 109.252 1.51 +TVV C4 O4 HO4 109.495 3.00 +TVV O3 C3 C2 109.323 3.00 +TVV O3 C3 C4 109.323 3.00 +TVV O3 C3 H3 109.085 1.50 +TVV C2 C3 C4 110.996 1.50 +TVV C2 C3 H3 109.644 1.50 +TVV C4 C3 H3 109.679 1.50 +TVV CAQ O3 C3 114.902 1.50 +TVV O3 CAQ CAD 112.622 1.50 +TVV O3 CAQ H65 109.053 1.50 +TVV O3 CAQ HAQ 109.053 1.50 +TVV CAD CAQ H65 109.535 1.50 +TVV CAD CAQ HAQ 109.535 1.50 +TVV H65 CAQ HAQ 108.042 1.50 +TVV CAQ CAD CAC 180.000 3.00 +TVV CAD CAC HAD 180.000 3.00 +TVV C1 O1 HO1 108.946 3.00 loop_ _chem_comp_tor.comp_id @@ -157,43 +192,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -TVV nu0 C5 O5 C1 C2 -64.481 10.0 3 -TVV nu1 O5 C1 C2 C3 56.951 10.0 3 -TVV nu2 C1 C2 C3 C4 -50.958 10.0 3 -TVV nu3 C2 C3 C4 C5 51.517 10.0 3 -TVV nu4 C3 C4 C5 O5 -59.004 10.0 3 -TVV nu5 C4 C5 O5 C1 65.904 10.0 3 -TVV sp3_sp3_40 C3 C4 O4 HO4 180.000 10.0 3 -TVV sp3_sp3_41 C5 C4 O4 HO4 60.000 10.0 3 -TVV sp3_sp3_42 H4 C4 O4 HO4 -60.000 10.0 3 -TVV sp3_sp3_43 CAD CAQ O3 C3 180.000 10.0 3 -TVV sp3_sp3_44 H65 CAQ O3 C3 60.000 10.0 3 -TVV sp3_sp3_45 HAQ CAQ O3 C3 -60.000 10.0 3 -TVV sp3_sp3_46 C2 C3 O3 CAQ 180.000 10.0 3 -TVV sp3_sp3_47 C4 C3 O3 CAQ 60.000 10.0 3 -TVV sp3_sp3_48 H3 C3 O3 CAQ -60.000 10.0 3 -TVV sp3_sp3_49 C3 C2 O2 HO2 180.000 10.0 3 -TVV sp3_sp3_50 C1 C2 O2 HO2 60.000 10.0 3 -TVV sp3_sp3_51 H2 C2 O2 HO2 -60.000 10.0 3 -TVV sp3_sp3_52 CAC CAD CAQ O3 180.000 10.0 3 -TVV sp3_sp3_53 CAC CAD CAQ H65 -60.000 10.0 3 -TVV sp3_sp3_54 CAC CAD CAQ HAQ 60.000 10.0 3 -TVV sp3_sp3_58 C4 C5 C6 O6 180.000 10.0 3 -TVV sp3_sp3_59 C4 C5 C6 H61 -60.000 10.0 3 -TVV sp3_sp3_60 C4 C5 C6 H62 60.000 10.0 3 -TVV sp3_sp3_61 O5 C5 C6 O6 60.000 10.0 3 -TVV sp3_sp3_62 O5 C5 C6 H61 180.000 10.0 3 -TVV sp3_sp3_63 O5 C5 C6 H62 -60.000 10.0 3 -TVV sp3_sp3_64 H5 C5 C6 O6 -60.000 10.0 3 -TVV sp3_sp3_65 H5 C5 C6 H61 60.000 10.0 3 -TVV sp3_sp3_66 H5 C5 C6 H62 180.000 10.0 3 -TVV sp3_sp3_67 C5 C6 O6 HO6 180.000 10.0 3 -TVV sp3_sp3_68 H61 C6 O6 HO6 60.000 10.0 3 -TVV sp3_sp3_69 H62 C6 O6 HO6 -60.000 10.0 3 -TVV other_tor_1 HAD CAC CAD CAQ 180.000 10.0 1 -TVV sp3_sp3_70 C2 C1 O1 HO1 180.000 10.0 3 -TVV sp3_sp3_71 O5 C1 O1 HO1 60.000 10.0 3 -TVV sp3_sp3_72 H1 C1 O1 HO1 -60.000 10.0 3 +TVV nu0 C5 O5 C1 C2 -64.481 10.0 3 +TVV nu1 O5 C1 C2 C3 56.951 10.0 3 +TVV nu2 C1 C2 C3 C4 -50.958 10.0 3 +TVV nu3 C2 C3 C4 C5 51.517 10.0 3 +TVV nu4 C3 C4 C5 O5 -59.004 10.0 3 +TVV nu5 C4 C5 O5 C1 65.904 10.0 3 +TVV sp3_sp3_1 C3 C4 O4 HO4 180.000 10.0 3 +TVV sp3_sp3_2 C5 C4 O4 HO4 60.000 10.0 3 +TVV sp3_sp3_3 H4 C4 O4 HO4 -60.000 10.0 3 +TVV sp3_sp3_4 CAD CAQ O3 C3 180.000 10.0 3 +TVV sp3_sp3_5 H65 CAQ O3 C3 60.000 10.0 3 +TVV sp3_sp3_6 HAQ CAQ O3 C3 -60.000 10.0 3 +TVV sp3_sp3_7 C2 C3 O3 CAQ 180.000 10.0 3 +TVV sp3_sp3_8 C4 C3 O3 CAQ 60.000 10.0 3 +TVV sp3_sp3_9 H3 C3 O3 CAQ -60.000 10.0 3 +TVV sp3_sp3_10 C3 C2 O2 HO2 180.000 10.0 3 +TVV sp3_sp3_11 C1 C2 O2 HO2 60.000 10.0 3 +TVV sp3_sp3_12 H2 C2 O2 HO2 -60.000 10.0 3 +TVV sp3_sp3_13 C4 C5 C6 O6 180.000 10.0 3 +TVV sp3_sp3_14 C4 C5 C6 H61 -60.000 10.0 3 +TVV sp3_sp3_15 C4 C5 C6 H62 60.000 10.0 3 +TVV sp3_sp3_16 O5 C5 C6 O6 60.000 10.0 3 +TVV sp3_sp3_17 O5 C5 C6 H61 180.000 10.0 3 +TVV sp3_sp3_18 O5 C5 C6 H62 -60.000 10.0 3 +TVV sp3_sp3_19 H5 C5 C6 O6 -60.000 10.0 3 +TVV sp3_sp3_20 H5 C5 C6 H61 60.000 10.0 3 +TVV sp3_sp3_21 H5 C5 C6 H62 180.000 10.0 3 +TVV sp3_sp3_22 C5 C6 O6 HO6 180.000 10.0 3 +TVV sp3_sp3_23 H61 C6 O6 HO6 60.000 10.0 3 +TVV sp3_sp3_24 H62 C6 O6 HO6 -60.000 10.0 3 +TVV sp3_sp3_25 C2 C1 O1 HO1 180.000 10.0 3 +TVV sp3_sp3_26 O5 C1 O1 HO1 60.000 10.0 3 +TVV sp3_sp3_27 H1 C1 O1 HO1 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -209,26 +240,38 @@ TVV chir_3 C5 O5 C4 C6 negative TVV chir_4 C4 O4 C3 C5 positive TVV chir_5 C3 O3 C2 C4 positive +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +TVV ring-1 C1 NO +TVV ring-1 C2 NO +TVV ring-1 O5 NO +TVV ring-1 C5 NO +TVV ring-1 C4 NO +TVV ring-1 C3 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -TVV SMILES ACDLabs 12.01 C1(O)C(O)C(C(C(O1)CO)O)OCC#C -TVV InChI InChI 1.03 InChI=1S/C9H14O6/c1-2-3-14-8-6(11)5(4-10)15-9(13)7(8)12/h1,5-13H,3-4H2/t5-,6+,7-,8+,9-/m1/s1 -TVV InChIKey InChI 1.03 IMIDRHABFPPKJX-QKCLAQEOSA-N -TVV SMILES_CANONICAL CACTVS 3.385 OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](OCC#C)[C@H]1O -TVV SMILES CACTVS 3.385 OC[CH]1O[CH](O)[CH](O)[CH](OCC#C)[CH]1O -TVV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C#CCO[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)O)CO)O -TVV SMILES "OpenEye OEToolkits" 2.0.7 C#CCOC1C(C(OC(C1O)O)CO)O +TVV SMILES ACDLabs 12.01 "C1(O)C(O)C(C(C(O1)CO)O)OCC#C" +TVV InChI InChI 1.03 "InChI=1S/C9H14O6/c1-2-3-14-8-6(11)5(4-10)15-9(13)7(8)12/h1,5-13H,3-4H2/t5-,6+,7-,8+,9-/m1/s1" +TVV InChIKey InChI 1.03 IMIDRHABFPPKJX-QKCLAQEOSA-N +TVV SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](OCC#C)[C@H]1O" +TVV SMILES CACTVS 3.385 "OC[CH]1O[CH](O)[CH](O)[CH](OCC#C)[CH]1O" +TVV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C#CCO[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)O)CO)O" +TVV SMILES "OpenEye OEToolkits" 2.0.7 "C#CCOC1C(C(OC(C1O)O)CO)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -TVV acedrg 243 "dictionary generator" -TVV acedrg_database 11 "data source" -TVV rdkit 2017.03.2 "Chemoinformatics tool" -TVV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TVV acedrg 326 "dictionary generator" +TVV acedrg_database 12 "data source" +TVV rdkit 2023.03.3 "Chemoinformatics tool" +TVV servalcat 0.4.120 'optimization tool' diff --git a/t/TW2.cif b/t/TW2.cif index a7f7f490a..d9f7c669e 100644 --- a/t/TW2.cif +++ b/t/TW2.cif @@ -7,101 +7,142 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -TW2 TW2 4-amino-6-{[(2-fluorophenyl)methyl]amino}-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile NON-POLYMER 35 22 . +TW2 TW2 "4-amino-6-{[(2-fluorophenyl)methyl]amino}-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" NON-POLYMER 35 22 . data_comp_TW2 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -TW2 C1 C CH3 0 2.117 -5.460 18.830 -TW2 N1 N NR5 0 3.368 -4.730 18.669 -TW2 C2 C CR5 0 4.258 -4.867 17.616 -TW2 N2 N NT1 0 4.047 -5.737 16.554 -TW2 C3 C CH2 0 4.929 -6.880 16.410 -TW2 N3 N NSP 0 7.395 -3.682 16.321 -TW2 C4 C CR6 0 5.143 -7.281 14.975 -TW2 N4 N NH2 0 6.906 -1.754 19.510 -TW2 C5 C CR16 0 4.148 -7.985 14.293 -TW2 N5 N NRD6 0 5.152 -1.903 20.997 -TW2 C6 C CR16 0 4.334 -8.355 12.966 -TW2 N6 N NRD6 0 3.270 -3.388 20.687 -TW2 C7 C CR16 0 5.503 -8.026 12.307 -TW2 C8 C CR16 0 6.501 -7.325 12.961 -TW2 C9 C CR6 0 6.301 -6.967 14.273 -TW2 C10 C CR5 0 5.333 -3.986 17.828 -TW2 C11 C CSP 0 6.462 -3.816 16.979 -TW2 C12 C CR56 0 5.090 -3.293 19.060 -TW2 C13 C CR6 0 5.736 -2.308 19.849 -TW2 C14 C CR16 0 3.978 -2.461 21.334 -TW2 C15 C CR56 0 3.851 -3.789 19.549 -TW2 F1 F F 0 7.283 -6.280 14.906 -TW2 H1 H H 0 1.905 -5.543 19.771 -TW2 H2 H H 0 2.206 -6.343 18.444 -TW2 H3 H H 0 1.404 -4.983 18.381 -TW2 H4 H H 0 3.901 -5.297 15.818 -TW2 H5 H H 0 4.539 -7.640 16.892 -TW2 H6 H H 0 5.794 -6.682 16.826 -TW2 H7 H H 0 7.010 -0.885 19.569 -TW2 H8 H H 0 7.563 -2.263 19.230 -TW2 H9 H H 0 3.347 -8.215 14.734 -TW2 H10 H H 0 3.658 -8.833 12.513 -TW2 H11 H H 0 5.623 -8.279 11.409 -TW2 H12 H H 0 7.298 -7.098 12.519 -TW2 H13 H H 0 3.600 -2.153 22.143 +TW2 C1 C1 C CH3 0 -0.800 2.744 0.883 +TW2 N1 N1 N NH0 0 -1.431 1.532 0.372 +TW2 C2 C2 C CR5 0 -0.786 0.370 -0.047 +TW2 N2 N2 N NH1 0 0.628 0.252 -0.012 +TW2 C3 C3 C CH2 0 1.403 -0.905 -0.410 +TW2 N3 N3 N NSP 0 -1.476 -2.919 -1.374 +TW2 C4 C4 C CR6 0 2.876 -0.785 -0.110 +TW2 N4 N4 N NH2 0 -4.843 -1.421 -0.973 +TW2 C5 C5 C CR16 0 3.818 -0.632 -1.125 +TW2 N5 N5 N N20 0 -5.362 0.673 -0.181 +TW2 C6 C6 C CR16 0 5.168 -0.520 -0.819 +TW2 N6 N6 N N20 0 -3.718 2.275 0.538 +TW2 C7 C7 C CR16 0 5.591 -0.554 0.492 +TW2 C8 C8 C CR16 0 4.682 -0.700 1.512 +TW2 C9 C9 C CR6 0 3.351 -0.810 1.186 +TW2 C10 C10 C CR5 0 -1.792 -0.546 -0.461 +TW2 C11 C11 C CSP 0 -1.617 -1.860 -0.967 +TW2 C12 C12 C CR56 0 -3.056 0.082 -0.285 +TW2 C13 C13 C CR6 0 -4.422 -0.243 -0.488 +TW2 C14 C14 C CR16 0 -4.954 1.850 0.303 +TW2 C15 C15 C CR56 0 -2.791 1.366 0.233 +TW2 F1 F1 F F 0 2.447 -0.954 2.196 +TW2 H1 H1 H H 0 -1.403 3.496 0.793 +TW2 H2 H2 H H 0 0.004 2.930 0.378 +TW2 H3 H3 H H 0 -0.573 2.622 1.818 +TW2 H4 H4 H H 0 1.103 0.898 0.264 +TW2 H5 H5 H H 0 1.051 -1.693 0.057 +TW2 H6 H6 H H 0 1.279 -1.050 -1.375 +TW2 H7 H7 H H 0 -5.705 -1.570 -1.079 +TW2 H8 H8 H H 0 -4.276 -2.052 -1.189 +TW2 H9 H9 H H 0 3.538 -0.608 -2.026 +TW2 H10 H10 H H 0 5.799 -0.419 -1.514 +TW2 H11 H11 H H 0 6.510 -0.477 0.694 +TW2 H12 H12 H H 0 4.960 -0.724 2.411 +TW2 H13 H13 H H 0 -5.642 2.467 0.507 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +TW2 C1 C(N[5a]C[5a,6a]C[5a])(H)3 +TW2 N1 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N)(CH3){1|C<2>,2|C<3>} +TW2 C2 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(NCH){1|C<3>,1|N<2>} +TW2 N2 N(C[5a]C[5a]N[5a])(CC[6a]HH)(H) +TW2 C3 C(C[6a]C[6a]2)(NC[5a]H)(H)2 +TW2 N3 N(CC[5a]) +TW2 C4 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CHHN){1|C<3>,2|H<1>} +TW2 N4 N(C[6a]C[5a,6a]N[6a])(H)2 +TW2 C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|H<1>} +TW2 N5 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){2|C<3>} +TW2 C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +TW2 N6 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,3|C<3>} +TW2 C7 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|F<1>,1|H<1>} +TW2 C8 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +TW2 C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|C<3>,2|H<1>} +TW2 C10 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CN){1|C<4>,1|N<3>,2|N<2>} +TW2 C11 C(C[5a]C[5a,6a]C[5a])(N) +TW2 C12 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]N){1|C<3>,1|C<4>,1|N<3>} +TW2 C13 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NHH){1|C<2>,1|C<3>,1|H<1>,1|N<2>,1|N<3>} +TW2 C14 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +TW2 C15 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<2>,1|H<1>,1|N<2>,2|N<3>} +TW2 F1 F(C[6a]C[6a]2) +TW2 H1 H(CN[5a]HH) +TW2 H2 H(CN[5a]HH) +TW2 H3 H(CN[5a]HH) +TW2 H4 H(NC[5a]C) +TW2 H5 H(CC[6a]HN) +TW2 H6 H(CC[6a]HN) +TW2 H7 H(NC[6a]H) +TW2 H8 H(NC[6a]H) +TW2 H9 H(C[6a]C[6a]2) +TW2 H10 H(C[6a]C[6a]2) +TW2 H11 H(C[6a]C[6a]2) +TW2 H12 H(C[6a]C[6a]2) +TW2 H13 H(C[6a]N[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -TW2 C7 C8 DOUBLE y 1.373 0.0180 1.373 0.0180 -TW2 C6 C7 SINGLE y 1.376 0.0124 1.376 0.0124 -TW2 C8 C9 SINGLE y 1.371 0.0108 1.371 0.0108 -TW2 C5 C6 DOUBLE y 1.387 0.0101 1.387 0.0101 -TW2 C9 F1 SINGLE n 1.354 0.0100 1.354 0.0100 -TW2 C4 C9 DOUBLE y 1.383 0.0105 1.383 0.0105 -TW2 C4 C5 SINGLE y 1.391 0.0116 1.391 0.0116 -TW2 C3 C4 SINGLE n 1.503 0.0100 1.503 0.0100 -TW2 N2 C3 SINGLE n 1.448 0.0100 1.448 0.0100 -TW2 N3 C11 TRIPLE n 1.149 0.0200 1.149 0.0200 -TW2 C2 N2 SINGLE n 1.386 0.0161 1.386 0.0161 -TW2 C10 C11 SINGLE n 1.423 0.0100 1.423 0.0100 -TW2 C2 C10 DOUBLE y 1.408 0.0200 1.408 0.0200 -TW2 N1 C2 SINGLE y 1.382 0.0100 1.382 0.0100 -TW2 C10 C12 SINGLE y 1.438 0.0100 1.438 0.0100 -TW2 C1 N1 SINGLE n 1.456 0.0100 1.456 0.0100 -TW2 N1 C15 SINGLE y 1.372 0.0100 1.372 0.0100 -TW2 C12 C15 DOUBLE y 1.417 0.0153 1.417 0.0153 +TW2 C7 C8 DOUBLE y 1.373 0.0193 1.373 0.0193 +TW2 C6 C7 SINGLE y 1.376 0.0151 1.376 0.0151 +TW2 C8 C9 SINGLE y 1.375 0.0100 1.375 0.0100 +TW2 C5 C6 DOUBLE y 1.388 0.0131 1.388 0.0131 +TW2 C9 F1 SINGLE n 1.363 0.0100 1.363 0.0100 +TW2 C4 C9 DOUBLE y 1.383 0.0179 1.383 0.0179 +TW2 C4 C5 SINGLE y 1.392 0.0159 1.392 0.0159 +TW2 C3 C4 SINGLE n 1.506 0.0100 1.506 0.0100 +TW2 N2 C3 SINGLE n 1.445 0.0100 1.445 0.0100 +TW2 N3 C11 TRIPLE n 1.143 0.0100 1.143 0.0100 +TW2 C2 N2 SINGLE n 1.383 0.0200 1.383 0.0200 +TW2 C10 C11 SINGLE n 1.417 0.0100 1.417 0.0100 +TW2 C2 C10 DOUBLE y 1.400 0.0200 1.400 0.0200 +TW2 N1 C2 SINGLE y 1.383 0.0114 1.383 0.0114 +TW2 C10 C12 SINGLE y 1.425 0.0200 1.425 0.0200 +TW2 C1 N1 SINGLE n 1.455 0.0100 1.455 0.0100 +TW2 N1 C15 SINGLE y 1.374 0.0100 1.374 0.0100 +TW2 C12 C15 DOUBLE y 1.410 0.0129 1.410 0.0129 TW2 C12 C13 SINGLE y 1.415 0.0100 1.415 0.0100 -TW2 N4 C13 SINGLE n 1.339 0.0100 1.339 0.0100 -TW2 N6 C15 SINGLE y 1.334 0.0100 1.334 0.0100 -TW2 N5 C13 DOUBLE y 1.347 0.0100 1.347 0.0100 -TW2 N6 C14 DOUBLE y 1.329 0.0100 1.329 0.0100 -TW2 N5 C14 SINGLE y 1.339 0.0100 1.339 0.0100 -TW2 C1 H1 SINGLE n 1.089 0.0100 0.968 0.0155 -TW2 C1 H2 SINGLE n 1.089 0.0100 0.968 0.0155 -TW2 C1 H3 SINGLE n 1.089 0.0100 0.968 0.0155 -TW2 N2 H4 SINGLE n 1.016 0.0100 0.868 0.0200 -TW2 C3 H5 SINGLE n 1.089 0.0100 0.980 0.0102 -TW2 C3 H6 SINGLE n 1.089 0.0100 0.980 0.0102 -TW2 N4 H7 SINGLE n 1.016 0.0100 0.877 0.0200 -TW2 N4 H8 SINGLE n 1.016 0.0100 0.877 0.0200 -TW2 C5 H9 SINGLE n 1.082 0.0130 0.943 0.0173 -TW2 C6 H10 SINGLE n 1.082 0.0130 0.944 0.0175 -TW2 C7 H11 SINGLE n 1.082 0.0130 0.941 0.0200 -TW2 C8 H12 SINGLE n 1.082 0.0130 0.940 0.0141 -TW2 C14 H13 SINGLE n 1.082 0.0130 0.945 0.0200 +TW2 N4 C13 SINGLE n 1.339 0.0104 1.339 0.0104 +TW2 N6 C15 SINGLE y 1.333 0.0100 1.333 0.0100 +TW2 N5 C13 DOUBLE y 1.348 0.0100 1.348 0.0100 +TW2 N6 C14 DOUBLE y 1.329 0.0100 1.329 0.0100 +TW2 N5 C14 SINGLE y 1.339 0.0100 1.339 0.0100 +TW2 C1 H1 SINGLE n 1.092 0.0100 0.969 0.0168 +TW2 C1 H2 SINGLE n 1.092 0.0100 0.969 0.0168 +TW2 C1 H3 SINGLE n 1.092 0.0100 0.969 0.0168 +TW2 N2 H4 SINGLE n 1.013 0.0120 0.851 0.0200 +TW2 C3 H5 SINGLE n 1.092 0.0100 0.982 0.0200 +TW2 C3 H6 SINGLE n 1.092 0.0100 0.982 0.0200 +TW2 N4 H7 SINGLE n 1.013 0.0120 0.880 0.0200 +TW2 N4 H8 SINGLE n 1.013 0.0120 0.880 0.0200 +TW2 C5 H9 SINGLE n 1.085 0.0150 0.944 0.0143 +TW2 C6 H10 SINGLE n 1.085 0.0150 0.944 0.0180 +TW2 C7 H11 SINGLE n 1.085 0.0150 0.944 0.0200 +TW2 C8 H12 SINGLE n 1.085 0.0150 0.941 0.0150 +TW2 C14 H13 SINGLE n 1.085 0.0150 0.946 0.0200 loop_ _chem_comp_angle.comp_id @@ -110,66 +151,66 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -TW2 N1 C1 H1 109.510 1.50 -TW2 N1 C1 H2 109.510 1.50 -TW2 N1 C1 H3 109.510 1.50 -TW2 H1 C1 H2 109.427 1.50 -TW2 H1 C1 H3 109.427 1.50 -TW2 H2 C1 H3 109.427 1.50 -TW2 C2 N1 C1 126.588 1.50 -TW2 C2 N1 C15 108.135 1.50 -TW2 C1 N1 C15 125.277 1.50 -TW2 N2 C2 C10 129.430 2.83 -TW2 N2 C2 N1 123.024 1.75 -TW2 C10 C2 N1 107.546 1.50 -TW2 C3 N2 C2 117.432 1.50 -TW2 C3 N2 H4 113.415 2.58 -TW2 C2 N2 H4 111.247 3.00 -TW2 C4 C3 N2 112.969 2.52 -TW2 C4 C3 H5 109.005 1.50 -TW2 C4 C3 H6 109.005 1.50 -TW2 N2 C3 H5 109.132 1.50 -TW2 N2 C3 H6 109.132 1.50 -TW2 H5 C3 H6 107.855 1.50 -TW2 C9 C4 C5 117.709 1.50 -TW2 C9 C4 C3 121.721 1.50 -TW2 C5 C4 C3 120.570 1.50 -TW2 C13 N4 H7 119.737 1.50 -TW2 C13 N4 H8 119.737 1.50 -TW2 H7 N4 H8 120.527 1.88 -TW2 C6 C5 C4 119.727 2.51 -TW2 C6 C5 H9 119.974 1.50 -TW2 C4 C5 H9 120.300 1.50 -TW2 C13 N5 C14 117.989 1.50 -TW2 C7 C6 C5 120.362 1.50 -TW2 C7 C6 H10 119.865 1.50 -TW2 C5 C6 H10 119.774 1.50 -TW2 C15 N6 C14 112.222 1.50 -TW2 C8 C7 C6 120.416 1.50 -TW2 C8 C7 H11 119.635 1.50 -TW2 C6 C7 H11 119.949 1.50 -TW2 C7 C8 C9 118.534 1.50 -TW2 C7 C8 H12 120.855 1.50 -TW2 C9 C8 H12 120.611 1.50 -TW2 C8 C9 F1 118.625 1.50 -TW2 C8 C9 C4 123.253 1.50 -TW2 F1 C9 C4 118.122 1.50 -TW2 C11 C10 C2 125.734 2.00 -TW2 C11 C10 C12 125.793 1.50 -TW2 C2 C10 C12 108.473 1.50 -TW2 N3 C11 C10 178.257 1.50 -TW2 C10 C12 C15 107.033 1.50 -TW2 C10 C12 C13 136.399 2.28 -TW2 C15 C12 C13 116.567 1.50 -TW2 C12 C13 N4 122.942 1.50 -TW2 C12 C13 N5 119.123 1.50 -TW2 N4 C13 N5 117.935 1.50 -TW2 N6 C14 N5 129.217 1.50 -TW2 N6 C14 H13 115.413 1.50 -TW2 N5 C14 H13 115.370 1.50 -TW2 N1 C15 C12 108.813 1.50 -TW2 N1 C15 N6 126.305 1.50 -TW2 C12 C15 N6 124.882 1.50 +TW2 N1 C1 H1 109.493 1.50 +TW2 N1 C1 H2 109.493 1.50 +TW2 N1 C1 H3 109.493 1.50 +TW2 H1 C1 H2 109.437 2.37 +TW2 H1 C1 H3 109.437 2.37 +TW2 H2 C1 H3 109.437 2.37 +TW2 C2 N1 C1 126.484 1.50 +TW2 C2 N1 C15 107.845 1.50 +TW2 C1 N1 C15 125.672 1.50 +TW2 N2 C2 C10 129.375 3.00 +TW2 N2 C2 N1 123.105 3.00 +TW2 C10 C2 N1 107.520 1.79 +TW2 C3 N2 C2 119.794 3.00 +TW2 C3 N2 H4 118.860 3.00 +TW2 C2 N2 H4 121.346 3.00 +TW2 C4 C3 N2 113.596 3.00 +TW2 C4 C3 H5 109.011 1.50 +TW2 C4 C3 H6 109.011 1.50 +TW2 N2 C3 H5 108.883 1.50 +TW2 N2 C3 H6 108.883 1.50 +TW2 H5 C3 H6 107.933 1.50 +TW2 C9 C4 C5 117.560 1.79 +TW2 C9 C4 C3 121.956 2.53 +TW2 C5 C4 C3 120.484 2.06 +TW2 C13 N4 H7 119.917 3.00 +TW2 C13 N4 H8 119.917 3.00 +TW2 H7 N4 H8 120.166 3.00 +TW2 C6 C5 C4 120.204 3.00 +TW2 C6 C5 H9 119.865 1.50 +TW2 C4 C5 H9 119.931 1.50 +TW2 C13 N5 C14 117.953 1.50 +TW2 C7 C6 C5 120.026 1.50 +TW2 C7 C6 H10 120.042 1.50 +TW2 C5 C6 H10 119.932 1.50 +TW2 C15 N6 C14 112.201 1.50 +TW2 C8 C7 C6 120.099 1.50 +TW2 C8 C7 H11 119.781 1.50 +TW2 C6 C7 H11 120.120 1.50 +TW2 C7 C8 C9 118.195 1.50 +TW2 C7 C8 H12 121.053 1.50 +TW2 C9 C8 H12 120.752 1.50 +TW2 C8 C9 F1 118.245 1.50 +TW2 C8 C9 C4 123.916 1.50 +TW2 F1 C9 C4 117.843 1.50 +TW2 C11 C10 C2 126.410 3.00 +TW2 C11 C10 C12 125.258 2.00 +TW2 C2 C10 C12 108.332 1.50 +TW2 N3 C11 C10 180.000 3.00 +TW2 C10 C12 C15 107.487 1.51 +TW2 C10 C12 C13 135.899 3.00 +TW2 C15 C12 C13 116.614 1.50 +TW2 C12 C13 N4 122.763 1.50 +TW2 C12 C13 N5 119.178 1.50 +TW2 N4 C13 N5 118.059 1.50 +TW2 N6 C14 N5 129.079 1.50 +TW2 N6 C14 H13 115.495 1.50 +TW2 N5 C14 H13 115.431 1.50 +TW2 N1 C15 C12 108.817 1.50 +TW2 N1 C15 N6 126.213 1.50 +TW2 C12 C15 N6 124.971 1.50 loop_ _chem_comp_tor.comp_id @@ -181,64 +222,96 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -TW2 sp2_sp3_13 C2 N1 C1 H1 150.000 10.0 6 -TW2 const_39 C5 C6 C7 C8 0.000 10.0 2 -TW2 const_25 N5 C14 N6 C15 0.000 10.0 2 -TW2 const_24 N1 C15 N6 C14 180.000 10.0 2 -TW2 const_35 C6 C7 C8 C9 0.000 10.0 2 -TW2 const_32 C7 C8 C9 F1 180.000 10.0 2 -TW2 other_tor_1 N3 C11 C10 C2 90.000 10.0 1 -TW2 const_11 C11 C10 C12 C15 180.000 10.0 2 -TW2 const_22 C10 C12 C13 N4 0.000 10.0 2 -TW2 const_13 C10 C12 C15 N1 0.000 10.0 2 -TW2 const_sp2_sp2_4 N2 C2 N1 C1 0.000 5.0 2 -TW2 const_52 C12 C15 N1 C1 180.000 10.0 2 -TW2 const_sp2_sp2_8 C11 C10 C2 N2 0.000 5.0 2 -TW2 sp2_sp2_1 C10 C2 N2 C3 180.000 5.0 2 -TW2 sp2_sp3_8 C2 N2 C3 C4 120.000 10.0 6 -TW2 sp2_sp3_2 C9 C4 C3 N2 -90.000 10.0 6 -TW2 const_30 C3 C4 C9 F1 0.000 10.0 2 -TW2 const_49 C3 C4 C5 C6 180.000 10.0 2 -TW2 sp2_sp2_5 C12 C13 N4 H7 180.000 5.0 2 -TW2 const_43 C4 C5 C6 C7 0.000 10.0 2 -TW2 const_18 N4 C13 N5 C14 180.000 10.0 2 -TW2 const_55 N6 C14 N5 C13 0.000 10.0 2 +TW2 sp2_sp3_1 C2 N1 C1 H1 150.000 20.0 6 +TW2 const_0 C5 C6 C7 C8 0.000 0.0 1 +TW2 const_1 N5 C14 N6 C15 0.000 0.0 1 +TW2 const_2 N1 C15 N6 C14 180.000 0.0 1 +TW2 const_3 C6 C7 C8 C9 0.000 0.0 1 +TW2 const_4 C7 C8 C9 F1 180.000 0.0 1 +TW2 const_5 C11 C10 C12 C15 180.000 0.0 1 +TW2 const_6 C10 C12 C13 N4 0.000 0.0 1 +TW2 const_7 C10 C12 C15 N1 0.000 0.0 1 +TW2 const_8 N2 C2 N1 C1 0.000 0.0 1 +TW2 const_9 C12 C15 N1 C1 180.000 0.0 1 +TW2 const_10 C11 C10 C2 N2 0.000 0.0 1 +TW2 sp2_sp2_1 C10 C2 N2 C3 180.000 5.0 2 +TW2 sp2_sp3_2 C2 N2 C3 C4 120.000 20.0 6 +TW2 sp2_sp3_3 C9 C4 C3 N2 -90.000 20.0 6 +TW2 const_11 C3 C4 C9 F1 0.000 0.0 1 +TW2 const_12 C3 C4 C5 C6 180.000 0.0 1 +TW2 sp2_sp2_2 C12 C13 N4 H7 180.000 5.0 2 +TW2 const_13 C4 C5 C6 C7 0.000 0.0 1 +TW2 const_14 N4 C13 N5 C14 180.000 0.0 1 +TW2 const_15 N6 C14 N5 C13 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -TW2 plan-1 C1 0.020 -TW2 plan-1 C10 0.020 -TW2 plan-1 C11 0.020 -TW2 plan-1 C12 0.020 -TW2 plan-1 C13 0.020 -TW2 plan-1 C14 0.020 -TW2 plan-1 C15 0.020 -TW2 plan-1 C2 0.020 -TW2 plan-1 H13 0.020 -TW2 plan-1 N1 0.020 -TW2 plan-1 N2 0.020 -TW2 plan-1 N4 0.020 -TW2 plan-1 N5 0.020 -TW2 plan-1 N6 0.020 -TW2 plan-2 C3 0.020 -TW2 plan-2 C4 0.020 -TW2 plan-2 C5 0.020 -TW2 plan-2 C6 0.020 -TW2 plan-2 C7 0.020 -TW2 plan-2 C8 0.020 -TW2 plan-2 C9 0.020 -TW2 plan-2 F1 0.020 -TW2 plan-2 H10 0.020 -TW2 plan-2 H11 0.020 -TW2 plan-2 H12 0.020 -TW2 plan-2 H9 0.020 +TW2 plan-1 C3 0.020 +TW2 plan-1 C4 0.020 +TW2 plan-1 C5 0.020 +TW2 plan-1 C6 0.020 +TW2 plan-1 C7 0.020 +TW2 plan-1 C8 0.020 +TW2 plan-1 C9 0.020 +TW2 plan-1 F1 0.020 +TW2 plan-1 H10 0.020 +TW2 plan-1 H11 0.020 +TW2 plan-1 H12 0.020 +TW2 plan-1 H9 0.020 +TW2 plan-2 C10 0.020 +TW2 plan-2 C12 0.020 +TW2 plan-2 C13 0.020 +TW2 plan-2 C14 0.020 +TW2 plan-2 C15 0.020 +TW2 plan-2 H13 0.020 +TW2 plan-2 N1 0.020 +TW2 plan-2 N4 0.020 +TW2 plan-2 N5 0.020 +TW2 plan-2 N6 0.020 +TW2 plan-3 C1 0.020 +TW2 plan-3 C10 0.020 +TW2 plan-3 C11 0.020 +TW2 plan-3 C12 0.020 TW2 plan-3 C13 0.020 -TW2 plan-3 H7 0.020 -TW2 plan-3 H8 0.020 -TW2 plan-3 N4 0.020 +TW2 plan-3 C15 0.020 +TW2 plan-3 C2 0.020 +TW2 plan-3 N1 0.020 +TW2 plan-3 N2 0.020 +TW2 plan-3 N6 0.020 +TW2 plan-4 C2 0.020 +TW2 plan-4 C3 0.020 +TW2 plan-4 H4 0.020 +TW2 plan-4 N2 0.020 +TW2 plan-5 C13 0.020 +TW2 plan-5 H7 0.020 +TW2 plan-5 H8 0.020 +TW2 plan-5 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +TW2 ring-1 C4 YES +TW2 ring-1 C5 YES +TW2 ring-1 C6 YES +TW2 ring-1 C7 YES +TW2 ring-1 C8 YES +TW2 ring-1 C9 YES +TW2 ring-2 N5 YES +TW2 ring-2 N6 YES +TW2 ring-2 C12 YES +TW2 ring-2 C13 YES +TW2 ring-2 C14 YES +TW2 ring-2 C15 YES +TW2 ring-3 N1 YES +TW2 ring-3 C2 YES +TW2 ring-3 C10 YES +TW2 ring-3 C12 YES +TW2 ring-3 C15 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -246,19 +319,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -TW2 InChI InChI 1.03 InChI=1S/C15H13FN6/c1-22-14(19-7-9-4-2-3-5-11(9)16)10(6-17)12-13(18)20-8-21-15(12)22/h2-5,8,19H,7H2,1H3,(H2,18,20,21) -TW2 InChIKey InChI 1.03 BJAJDULYKUREBF-UHFFFAOYSA-N -TW2 SMILES_CANONICAL CACTVS 3.385 Cn1c(NCc2ccccc2F)c(C#N)c3c(N)ncnc13 -TW2 SMILES CACTVS 3.385 Cn1c(NCc2ccccc2F)c(C#N)c3c(N)ncnc13 -TW2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cn1c2c(c(c1NCc3ccccc3F)C#N)c(ncn2)N -TW2 SMILES "OpenEye OEToolkits" 2.0.7 Cn1c2c(c(c1NCc3ccccc3F)C#N)c(ncn2)N +TW2 InChI InChI 1.03 "InChI=1S/C15H13FN6/c1-22-14(19-7-9-4-2-3-5-11(9)16)10(6-17)12-13(18)20-8-21-15(12)22/h2-5,8,19H,7H2,1H3,(H2,18,20,21)" +TW2 InChIKey InChI 1.03 BJAJDULYKUREBF-UHFFFAOYSA-N +TW2 SMILES_CANONICAL CACTVS 3.385 "Cn1c(NCc2ccccc2F)c(C#N)c3c(N)ncnc13" +TW2 SMILES CACTVS 3.385 "Cn1c(NCc2ccccc2F)c(C#N)c3c(N)ncnc13" +TW2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c2c(c(c1NCc3ccccc3F)C#N)c(ncn2)N" +TW2 SMILES "OpenEye OEToolkits" 2.0.7 "Cn1c2c(c(c1NCc3ccccc3F)C#N)c(ncn2)N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -TW2 acedrg 243 "dictionary generator" -TW2 acedrg_database 11 "data source" -TW2 rdkit 2017.03.2 "Chemoinformatics tool" -TW2 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TW2 acedrg 326 "dictionary generator" +TW2 acedrg_database 12 "data source" +TW2 rdkit 2023.03.3 "Chemoinformatics tool" +TW2 servalcat 0.4.120 'optimization tool' diff --git a/t/TWE.cif b/t/TWE.cif index d959c8ea0..65790a78f 100644 --- a/t/TWE.cif +++ b/t/TWE.cif @@ -7,94 +7,132 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -TWE TWE 1-(4-methanoylphenyl)carbonylpiperidine-4-carbonitrile NON-POLYMER 32 18 . +TWE TWE "1-(4-methanoylphenyl)carbonylpiperidine-4-carbonitrile" NON-POLYMER 32 18 . data_comp_TWE loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -TWE C01 C C1 0 -20.355 21.692 -3.945 -TWE C02 C CR6 0 -19.163 21.431 -3.124 -TWE C03 C CR16 0 -17.907 21.853 -3.550 -TWE C04 C CR16 0 -16.784 21.607 -2.777 -TWE C05 C CR6 0 -16.895 20.925 -1.565 -TWE C06 C C 0 -15.678 20.667 -0.718 -TWE C08 C CH2 0 -14.743 19.181 1.014 -TWE C09 C CH2 0 -13.525 18.301 0.812 -TWE C10 C CH1 0 -13.899 16.991 0.138 -TWE C11 C CSP 0 -12.698 16.186 -0.143 -TWE C13 C CH2 0 -14.691 17.244 -1.135 -TWE C14 C CH2 0 -15.867 18.172 -0.892 -TWE C16 C CR16 0 -18.157 20.512 -1.136 -TWE C17 C CR16 0 -19.279 20.757 -1.912 -TWE N07 N NR6 0 -15.424 19.424 -0.265 -TWE N12 N NSP 0 -11.793 15.511 -0.353 -TWE O15 O O 0 -15.010 21.640 -0.373 -TWE O1 O O 0 -20.522 22.668 -4.641 -TWE H1 H H 0 -21.046 21.041 -3.923 -TWE H4 H H 0 -17.819 22.309 -4.369 -TWE H5 H H 0 -15.940 21.897 -3.075 -TWE H6 H H 0 -15.366 18.737 1.631 -TWE H7 H H 0 -14.467 20.030 1.425 -TWE H8 H H 0 -12.869 18.777 0.260 -TWE H9 H H 0 -13.113 18.115 1.682 -TWE H10 H H 0 -14.465 16.481 0.755 -TWE H11 H H 0 -15.021 16.390 -1.487 -TWE H12 H H 0 -14.101 17.641 -1.810 -TWE H13 H H 0 -16.519 17.728 -0.306 -TWE H14 H H 0 -16.309 18.358 -1.750 -TWE H15 H H 0 -18.247 20.054 -0.320 -TWE H16 H H 0 -20.124 20.467 -1.616 +TWE C01 C1 C C1 0 -20.458 21.940 -3.792 +TWE C02 C2 C CR6 0 -19.213 21.582 -3.073 +TWE C03 C3 C CR16 0 -17.986 22.103 -3.462 +TWE C04 C4 C CR16 0 -16.838 21.777 -2.776 +TWE C05 C5 C CR6 0 -16.866 20.857 -1.727 +TWE C06 C6 C C 0 -15.584 20.559 -0.981 +TWE C08 C7 C CH2 0 -14.757 19.283 0.958 +TWE C09 C8 C CH2 0 -13.529 18.363 0.937 +TWE C10 C9 C CH1 0 -13.857 16.975 0.374 +TWE C11 C10 C CSP 0 -12.632 16.166 0.232 +TWE C13 C11 C CH2 0 -14.598 17.077 -0.964 +TWE C14 C12 C CH2 0 -15.791 18.043 -0.899 +TWE C16 C13 C CR16 0 -18.110 20.382 -1.311 +TWE C17 C14 C CR16 0 -19.258 20.714 -1.992 +TWE N07 N1 N NH0 0 -15.378 19.362 -0.378 +TWE N12 N2 N NSP 0 -11.684 15.540 0.123 +TWE O15 O1 O O 0 -14.747 21.464 -0.914 +TWE O1 O2 O O 0 -20.542 22.684 -4.745 +TWE H1 H1 H H 0 -21.264 21.549 -3.475 +TWE H4 H4 H H 0 -17.937 22.694 -4.193 +TWE H5 H5 H H 0 -16.014 22.128 -3.069 +TWE H6 H6 H H 0 -15.416 18.938 1.604 +TWE H7 H7 H H 0 -14.484 20.178 1.263 +TWE H8 H8 H H 0 -12.825 18.775 0.392 +TWE H9 H9 H H 0 -13.185 18.263 1.850 +TWE H10 H10 H H 0 -14.446 16.505 1.022 +TWE H11 H11 H H 0 -13.972 17.383 -1.655 +TWE H12 H12 H H 0 -14.918 16.186 -1.219 +TWE H13 H13 H H 0 -16.493 17.663 -0.323 +TWE H14 H14 H H 0 -16.166 18.148 -1.802 +TWE H15 H15 H H 0 -18.164 19.786 -0.584 +TWE H16 H16 H H 0 -20.084 20.353 -1.717 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +TWE C01 C(C[6a]C[6a]2)(H)(O) +TWE C02 C[6a](C[6a]C[6a]H)2(CHO){1|C<3>,2|H<1>} +TWE C03 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +TWE C04 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +TWE C05 C[6a](C[6a]C[6a]H)2(CN[6]O){1|C<3>,2|H<1>} +TWE C06 C(C[6a]C[6a]2)(N[6]C[6]2)(O) +TWE C08 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<2>,1|C<4>,3|H<1>} +TWE C09 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +TWE C10 C[6](C[6]C[6]HH)2(CN)(H){1|N<3>,4|H<1>} +TWE C11 C(C[6]C[6]2H)(N) +TWE C13 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +TWE C14 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<2>,1|C<4>,3|H<1>} +TWE C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +TWE C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +TWE N07 N[6](C[6]C[6]HH)2(CC[6a]O){1|C<4>,4|H<1>} +TWE N12 N(CC[6]) +TWE O15 O(CC[6a]N[6]) +TWE O1 O(CC[6a]H) +TWE H1 H(CC[6a]O) +TWE H4 H(C[6a]C[6a]2) +TWE H5 H(C[6a]C[6a]2) +TWE H6 H(C[6]C[6]N[6]H) +TWE H7 H(C[6]C[6]N[6]H) +TWE H8 H(C[6]C[6]2H) +TWE H9 H(C[6]C[6]2H) +TWE H10 H(C[6]C[6]2C) +TWE H11 H(C[6]C[6]2H) +TWE H12 H(C[6]C[6]2H) +TWE H13 H(C[6]C[6]N[6]H) +TWE H14 H(C[6]C[6]N[6]H) +TWE H15 H(C[6a]C[6a]2) +TWE H16 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -TWE C01 C02 SINGLE n 1.471 0.0127 1.471 0.0127 -TWE C02 C03 DOUBLE y 1.388 0.0100 1.388 0.0100 -TWE C03 C04 SINGLE y 1.382 0.0100 1.382 0.0100 -TWE C02 C17 SINGLE y 1.388 0.0100 1.388 0.0100 +TWE C01 C02 SINGLE n 1.471 0.0179 1.471 0.0179 +TWE C02 C03 DOUBLE y 1.388 0.0102 1.388 0.0102 +TWE C03 C04 SINGLE y 1.376 0.0160 1.376 0.0160 +TWE C02 C17 SINGLE y 1.388 0.0102 1.388 0.0102 TWE C04 C05 DOUBLE y 1.392 0.0100 1.392 0.0100 -TWE C16 C17 DOUBLE y 1.382 0.0100 1.382 0.0100 -TWE C11 N12 TRIPLE n 1.149 0.0200 1.149 0.0200 +TWE C16 C17 DOUBLE y 1.376 0.0160 1.376 0.0160 +TWE C11 N12 TRIPLE n 1.141 0.0100 1.141 0.0100 TWE C05 C16 SINGLE y 1.392 0.0100 1.392 0.0100 -TWE C05 C06 SINGLE n 1.502 0.0100 1.502 0.0100 -TWE C13 C14 SINGLE n 1.515 0.0107 1.515 0.0107 -TWE C10 C13 SINGLE n 1.519 0.0120 1.519 0.0120 -TWE C10 C11 SINGLE n 1.473 0.0100 1.473 0.0100 -TWE C14 N07 SINGLE n 1.462 0.0100 1.462 0.0100 -TWE C06 N07 SINGLE n 1.337 0.0104 1.337 0.0104 -TWE C06 O15 DOUBLE n 1.228 0.0115 1.228 0.0115 -TWE C09 C10 SINGLE n 1.519 0.0120 1.519 0.0120 -TWE C08 N07 SINGLE n 1.462 0.0100 1.462 0.0100 -TWE C08 C09 SINGLE n 1.515 0.0107 1.515 0.0107 -TWE C01 O1 DOUBLE n 1.210 0.0148 1.210 0.0148 -TWE C01 H1 SINGLE n 1.082 0.0130 0.949 0.0200 -TWE C03 H4 SINGLE n 1.082 0.0130 0.941 0.0168 -TWE C04 H5 SINGLE n 1.082 0.0130 0.941 0.0168 -TWE C08 H6 SINGLE n 1.089 0.0100 0.983 0.0130 -TWE C08 H7 SINGLE n 1.089 0.0100 0.983 0.0130 -TWE C09 H8 SINGLE n 1.089 0.0100 0.981 0.0166 -TWE C09 H9 SINGLE n 1.089 0.0100 0.981 0.0166 -TWE C10 H10 SINGLE n 1.089 0.0100 0.980 0.0200 -TWE C13 H11 SINGLE n 1.089 0.0100 0.981 0.0166 -TWE C13 H12 SINGLE n 1.089 0.0100 0.981 0.0166 -TWE C14 H13 SINGLE n 1.089 0.0100 0.983 0.0130 -TWE C14 H14 SINGLE n 1.089 0.0100 0.983 0.0130 -TWE C16 H15 SINGLE n 1.082 0.0130 0.941 0.0168 -TWE C17 H16 SINGLE n 1.082 0.0130 0.941 0.0168 +TWE C05 C06 SINGLE n 1.501 0.0103 1.501 0.0103 +TWE C13 C14 SINGLE n 1.514 0.0200 1.514 0.0200 +TWE C10 C13 SINGLE n 1.528 0.0100 1.528 0.0100 +TWE C10 C11 SINGLE n 1.475 0.0100 1.475 0.0100 +TWE C14 N07 SINGLE n 1.463 0.0100 1.463 0.0100 +TWE C06 N07 SINGLE n 1.341 0.0102 1.341 0.0102 +TWE C06 O15 DOUBLE n 1.231 0.0100 1.231 0.0100 +TWE C09 C10 SINGLE n 1.528 0.0100 1.528 0.0100 +TWE C08 N07 SINGLE n 1.463 0.0100 1.463 0.0100 +TWE C08 C09 SINGLE n 1.514 0.0200 1.514 0.0200 +TWE C01 O1 DOUBLE n 1.210 0.0167 1.210 0.0167 +TWE C01 H1 SINGLE n 1.085 0.0150 0.948 0.0200 +TWE C03 H4 SINGLE n 1.085 0.0150 0.942 0.0169 +TWE C04 H5 SINGLE n 1.085 0.0150 0.942 0.0169 +TWE C08 H6 SINGLE n 1.092 0.0100 0.984 0.0128 +TWE C08 H7 SINGLE n 1.092 0.0100 0.984 0.0128 +TWE C09 H8 SINGLE n 1.092 0.0100 0.981 0.0162 +TWE C09 H9 SINGLE n 1.092 0.0100 0.981 0.0162 +TWE C10 H10 SINGLE n 1.092 0.0100 0.993 0.0200 +TWE C13 H11 SINGLE n 1.092 0.0100 0.981 0.0162 +TWE C13 H12 SINGLE n 1.092 0.0100 0.981 0.0162 +TWE C14 H13 SINGLE n 1.092 0.0100 0.984 0.0128 +TWE C14 H14 SINGLE n 1.092 0.0100 0.984 0.0128 +TWE C16 H15 SINGLE n 1.085 0.0150 0.942 0.0169 +TWE C17 H16 SINGLE n 1.085 0.0150 0.942 0.0169 loop_ _chem_comp_angle.comp_id @@ -103,64 +141,64 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -TWE C02 C01 O1 125.057 1.50 -TWE C02 C01 H1 117.090 1.93 -TWE O1 C01 H1 117.869 1.69 -TWE C01 C02 C03 120.416 1.50 -TWE C01 C02 C17 120.416 1.50 +TWE C02 C01 O1 125.043 1.92 +TWE C02 C01 H1 117.076 2.73 +TWE O1 C01 H1 117.892 2.17 +TWE C01 C02 C03 120.416 1.73 +TWE C01 C02 C17 120.416 1.73 TWE C03 C02 C17 119.168 1.50 -TWE C02 C03 C04 120.250 1.50 -TWE C02 C03 H4 119.916 1.50 -TWE C04 C03 H4 119.834 1.50 -TWE C03 C04 C05 120.518 1.50 -TWE C03 C04 H5 119.636 1.50 -TWE C05 C04 H5 119.846 1.50 -TWE C04 C05 C16 119.296 1.50 -TWE C04 C05 C06 120.352 1.91 -TWE C16 C05 C06 120.352 1.91 -TWE C05 C06 N07 118.597 1.50 -TWE C05 C06 O15 119.218 1.50 -TWE N07 C06 O15 122.185 1.50 -TWE N07 C08 C09 110.264 1.50 -TWE N07 C08 H6 109.572 1.50 -TWE N07 C08 H7 109.572 1.50 -TWE C09 C08 H6 109.668 1.50 -TWE C09 C08 H7 109.668 1.50 -TWE H6 C08 H7 108.159 1.50 -TWE C10 C09 C08 111.258 1.50 -TWE C10 C09 H8 109.246 1.50 -TWE C10 C09 H9 109.246 1.50 -TWE C08 C09 H8 109.101 1.50 -TWE C08 C09 H9 109.101 1.50 -TWE H8 C09 H9 107.890 1.50 -TWE C13 C10 C11 110.604 1.50 -TWE C13 C10 C09 110.851 1.50 -TWE C13 C10 H10 108.054 1.50 -TWE C11 C10 C09 110.604 1.50 -TWE C11 C10 H10 107.673 1.50 -TWE C09 C10 H10 108.054 1.50 -TWE N12 C11 C10 177.116 1.87 -TWE C14 C13 C10 111.258 1.50 -TWE C14 C13 H11 109.101 1.50 -TWE C14 C13 H12 109.101 1.50 -TWE C10 C13 H11 109.246 1.50 -TWE C10 C13 H12 109.246 1.50 -TWE H11 C13 H12 107.890 1.50 -TWE C13 C14 N07 110.264 1.50 -TWE C13 C14 H13 109.668 1.50 -TWE C13 C14 H14 109.668 1.50 -TWE N07 C14 H13 109.572 1.50 -TWE N07 C14 H14 109.572 1.50 -TWE H13 C14 H14 108.159 1.50 -TWE C17 C16 C05 120.518 1.50 -TWE C17 C16 H15 119.636 1.50 -TWE C05 C16 H15 119.846 1.50 -TWE C02 C17 C16 120.250 1.50 -TWE C02 C17 H16 119.916 1.50 -TWE C16 C17 H16 119.834 1.50 -TWE C14 N07 C06 123.277 2.85 -TWE C14 N07 C08 113.445 1.50 -TWE C06 N07 C08 123.277 2.85 +TWE C02 C03 C04 120.353 1.66 +TWE C02 C03 H4 119.882 1.50 +TWE C04 C03 H4 119.765 1.50 +TWE C03 C04 C05 120.461 1.50 +TWE C03 C04 H5 119.679 1.50 +TWE C05 C04 H5 119.860 1.50 +TWE C04 C05 C16 119.204 1.50 +TWE C04 C05 C06 120.398 3.00 +TWE C16 C05 C06 120.398 3.00 +TWE C05 C06 N07 118.176 1.50 +TWE C05 C06 O15 119.486 2.03 +TWE N07 C06 O15 122.338 1.50 +TWE N07 C08 C09 110.262 1.50 +TWE N07 C08 H6 109.413 2.17 +TWE N07 C08 H7 109.413 2.17 +TWE C09 C08 H6 109.691 1.50 +TWE C09 C08 H7 109.691 1.50 +TWE H6 C08 H7 108.220 1.50 +TWE C10 C09 C08 111.210 1.50 +TWE C10 C09 H8 108.825 3.00 +TWE C10 C09 H9 108.825 3.00 +TWE C08 C09 H8 109.170 1.50 +TWE C08 C09 H9 109.170 1.50 +TWE H8 C09 H9 107.941 1.50 +TWE C13 C10 C11 111.049 1.50 +TWE C13 C10 C09 110.359 1.50 +TWE C13 C10 H10 109.159 3.00 +TWE C11 C10 C09 111.049 1.50 +TWE C11 C10 H10 107.981 2.26 +TWE C09 C10 H10 109.159 3.00 +TWE N12 C11 C10 180.000 3.00 +TWE C14 C13 C10 111.210 1.50 +TWE C14 C13 H11 109.170 1.50 +TWE C14 C13 H12 109.170 1.50 +TWE C10 C13 H11 108.825 3.00 +TWE C10 C13 H12 108.825 3.00 +TWE H11 C13 H12 107.941 1.50 +TWE C13 C14 N07 110.262 1.50 +TWE C13 C14 H13 109.691 1.50 +TWE C13 C14 H14 109.691 1.50 +TWE N07 C14 H13 109.413 2.17 +TWE N07 C14 H14 109.413 2.17 +TWE H13 C14 H14 108.220 1.50 +TWE C17 C16 C05 120.461 1.50 +TWE C17 C16 H15 119.679 1.50 +TWE C05 C16 H15 119.860 1.50 +TWE C02 C17 C16 120.353 1.66 +TWE C02 C17 H16 119.882 1.50 +TWE C16 C17 H16 119.765 1.50 +TWE C14 N07 C06 123.221 3.00 +TWE C14 N07 C08 113.558 1.50 +TWE C06 N07 C08 123.221 3.00 loop_ _chem_comp_tor.comp_id @@ -172,21 +210,21 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -TWE sp2_sp2_1 O1 C01 C02 C03 180.000 5.0 2 -TWE sp3_sp3_1 C10 C13 C14 N07 60.000 10.0 3 -TWE sp2_sp3_10 C06 N07 C14 C13 180.000 10.0 6 -TWE const_17 C05 C16 C17 C02 0.000 10.0 2 -TWE const_23 C01 C02 C17 C16 180.000 10.0 2 -TWE const_sp2_sp2_3 C01 C02 C03 C04 180.000 5.0 2 -TWE const_sp2_sp2_5 C02 C03 C04 C05 0.000 5.0 2 -TWE const_10 C03 C04 C05 C06 180.000 10.0 2 -TWE const_15 C06 C05 C16 C17 180.000 10.0 2 -TWE sp2_sp2_6 C04 C05 C06 O15 0.000 5.0 2 -TWE sp2_sp2_11 O15 C06 N07 C14 0.000 5.0 2 -TWE sp2_sp3_4 C06 N07 C08 C09 180.000 10.0 6 -TWE sp3_sp3_28 N07 C08 C09 C10 180.000 10.0 3 -TWE sp3_sp3_20 C08 C09 C10 C11 180.000 10.0 3 -TWE sp3_sp3_16 C11 C10 C13 C14 60.000 10.0 3 +TWE sp2_sp2_1 O1 C01 C02 C03 180.000 5.0 2 +TWE sp3_sp3_1 C10 C13 C14 N07 60.000 10.0 3 +TWE sp2_sp3_1 C06 N07 C14 C13 180.000 20.0 6 +TWE const_0 C05 C16 C17 C02 0.000 0.0 1 +TWE const_1 C01 C02 C17 C16 180.000 0.0 1 +TWE const_2 C01 C02 C03 C04 180.000 0.0 1 +TWE const_3 C02 C03 C04 C05 0.000 0.0 1 +TWE const_4 C03 C04 C05 C06 180.000 0.0 1 +TWE const_5 C06 C05 C16 C17 180.000 0.0 1 +TWE sp2_sp2_2 C04 C05 C06 O15 0.000 5.0 2 +TWE sp2_sp2_3 O15 C06 N07 C14 0.000 5.0 2 +TWE sp2_sp3_2 C06 N07 C08 C09 180.000 20.0 6 +TWE sp3_sp3_2 N07 C08 C09 C10 180.000 10.0 3 +TWE sp3_sp3_3 C08 C09 C10 C11 180.000 10.0 3 +TWE sp3_sp3_4 C11 C10 C13 C14 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -213,12 +251,12 @@ TWE plan-1 C16 0.020 TWE plan-1 C17 0.020 TWE plan-1 H15 0.020 TWE plan-1 H16 0.020 -TWE plan-1 H4 0.020 -TWE plan-1 H5 0.020 +TWE plan-1 H4 0.020 +TWE plan-1 H5 0.020 TWE plan-2 C01 0.020 TWE plan-2 C02 0.020 -TWE plan-2 H1 0.020 -TWE plan-2 O1 0.020 +TWE plan-2 H1 0.020 +TWE plan-2 O1 0.020 TWE plan-3 C05 0.020 TWE plan-3 C06 0.020 TWE plan-3 N07 0.020 @@ -228,25 +266,43 @@ TWE plan-4 C08 0.020 TWE plan-4 C14 0.020 TWE plan-4 N07 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +TWE ring-1 C08 NO +TWE ring-1 C09 NO +TWE ring-1 C10 NO +TWE ring-1 C13 NO +TWE ring-1 C14 NO +TWE ring-1 N07 NO +TWE ring-2 C02 YES +TWE ring-2 C03 YES +TWE ring-2 C04 YES +TWE ring-2 C05 YES +TWE ring-2 C16 YES +TWE ring-2 C17 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -TWE InChI InChI 1.03 InChI=1S/C14H14N2O2/c15-9-11-5-7-16(8-6-11)14(18)13-3-1-12(10-17)2-4-13/h1-4,10-11H,5-8H2 -TWE InChIKey InChI 1.03 JTXBUBGZUJFNLQ-UHFFFAOYSA-N -TWE SMILES_CANONICAL CACTVS 3.385 O=Cc1ccc(cc1)C(=O)N2CCC(CC2)C#N -TWE SMILES CACTVS 3.385 O=Cc1ccc(cc1)C(=O)N2CCC(CC2)C#N -TWE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(ccc1C=O)C(=O)N2CCC(CC2)C#N -TWE SMILES "OpenEye OEToolkits" 2.0.7 c1cc(ccc1C=O)C(=O)N2CCC(CC2)C#N +TWE InChI InChI 1.03 "InChI=1S/C14H14N2O2/c15-9-11-5-7-16(8-6-11)14(18)13-3-1-12(10-17)2-4-13/h1-4,10-11H,5-8H2" +TWE InChIKey InChI 1.03 JTXBUBGZUJFNLQ-UHFFFAOYSA-N +TWE SMILES_CANONICAL CACTVS 3.385 "O=Cc1ccc(cc1)C(=O)N2CCC(CC2)C#N" +TWE SMILES CACTVS 3.385 "O=Cc1ccc(cc1)C(=O)N2CCC(CC2)C#N" +TWE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C=O)C(=O)N2CCC(CC2)C#N" +TWE SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C=O)C(=O)N2CCC(CC2)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -TWE acedrg 243 "dictionary generator" -TWE acedrg_database 11 "data source" -TWE rdkit 2017.03.2 "Chemoinformatics tool" -TWE refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TWE acedrg 326 "dictionary generator" +TWE acedrg_database 12 "data source" +TWE rdkit 2023.03.3 "Chemoinformatics tool" +TWE servalcat 0.4.120 'optimization tool' diff --git a/t/TWH.cif b/t/TWH.cif index cdac3f8ef..a09c2da98 100644 --- a/t/TWH.cif +++ b/t/TWH.cif @@ -7,101 +7,142 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -TWH TWH 4-amino-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile NON-POLYMER 35 19 . +TWH TWH "4-amino-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" NON-POLYMER 35 19 . data_comp_TWH loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -TWH C1 C CH3 0 4.528 -4.723 14.041 -TWH N1 N NR5 0 4.892 -6.037 16.082 -TWH C2 C CH1 0 5.382 -5.776 14.720 -TWH N2 N NSP 0 8.308 -4.529 17.369 -TWH C3 C CH2 0 5.305 -7.155 14.055 -TWH N3 N NH2 0 6.808 -2.148 19.838 -TWH C4 C CH2 0 5.316 -8.151 15.207 -TWH N4 N NRD6 0 4.579 -1.798 20.308 -TWH C5 C CH2 0 4.569 -7.444 16.314 -TWH N5 N NRD6 0 2.786 -2.996 19.217 -TWH C6 C CR5 0 4.757 -5.043 17.076 -TWH N6 N NT 0 3.520 -4.627 17.556 -TWH C7 C CR5 0 5.771 -4.324 17.735 -TWH C8 C CSP 0 7.173 -4.455 17.527 -TWH C9 C CR56 0 5.127 -3.431 18.656 -TWH C10 C CR6 0 5.526 -2.454 19.604 -TWH C11 C CR16 0 3.294 -2.108 20.071 -TWH C12 C CR56 0 3.727 -3.645 18.520 -TWH C13 C CH3 0 2.220 -5.137 17.122 -TWH H1 H H 0 4.752 -3.847 14.394 -TWH H2 H H 0 3.590 -4.909 14.210 -TWH H3 H H 0 4.694 -4.739 13.085 -TWH H4 H H 0 6.315 -5.472 14.742 -TWH H5 H H 0 6.076 -7.298 13.463 -TWH H6 H H 0 4.480 -7.242 13.528 -TWH H7 H H 0 7.049 -1.307 19.907 -TWH H8 H H 0 7.401 -2.789 19.922 -TWH H9 H H 0 6.240 -8.360 15.484 -TWH H10 H H 0 4.859 -8.989 14.954 -TWH H11 H H 0 3.603 -7.601 16.245 -TWH H12 H H 0 4.880 -7.738 17.195 -TWH H13 H H 0 2.660 -1.628 20.582 -TWH H14 H H 0 1.534 -4.481 17.310 -TWH H15 H H 0 2.020 -5.956 17.597 -TWH H16 H H 0 2.242 -5.313 16.171 +TWH C1 C1 C CH3 0 -2.269 0.941 1.780 +TWH N1 N1 N NH0 0 -1.263 -0.506 0.022 +TWH C2 C2 C CH1 0 -2.342 0.474 0.328 +TWH N2 N2 N NSP 0 -0.459 2.914 -1.868 +TWH C3 C3 C CH2 0 -3.643 -0.259 -0.050 +TWH N3 N3 N NH2 0 3.213 2.781 -1.608 +TWH C4 C4 C CH2 0 -3.207 -1.443 -0.883 +TWH N4 N4 N N20 0 4.501 1.129 -0.664 +TWH C5 C5 C CH2 0 -1.867 -1.812 -0.276 +TWH N5 N5 N N20 0 3.593 -0.838 0.382 +TWH C6 C6 C CR5 0 0.137 -0.210 -0.143 +TWH N6 N6 N NH0 0 1.185 -0.980 0.371 +TWH C7 C7 C CR5 0 0.724 0.965 -0.697 +TWH C8 C8 C CSP 0 0.068 2.044 -1.346 +TWH C9 C9 C CR56 0 2.136 0.847 -0.594 +TWH C10 C10 C CR6 0 3.276 1.605 -0.966 +TWH C11 C11 C CR16 0 4.575 -0.042 -0.023 +TWH C12 C12 C CR56 0 2.382 -0.365 0.078 +TWH C13 C13 C CH3 0 1.093 -2.255 1.074 +TWH H1 H1 H H 0 -1.416 1.389 1.934 +TWH H2 H2 H H 0 -2.343 0.172 2.376 +TWH H3 H3 H H 0 -2.998 1.563 1.961 +TWH H4 H4 H H 0 -2.250 1.259 -0.261 +TWH H5 H5 H H 0 -4.230 0.331 -0.567 +TWH H6 H6 H H 0 -4.130 -0.558 0.749 +TWH H7 H7 H H 0 3.956 3.208 -1.817 +TWH H8 H8 H H 0 2.446 3.141 -1.826 +TWH H9 H9 H H 0 -3.113 -1.195 -1.832 +TWH H10 H10 H H 0 -3.850 -2.186 -0.806 +TWH H11 H11 H H 0 -1.321 -2.315 -0.910 +TWH H12 H12 H H 0 -1.979 -2.343 0.536 +TWH H13 H13 H H 0 5.451 -0.344 0.171 +TWH H14 H14 H H 0 1.913 -2.432 1.557 +TWH H15 H15 H H 0 0.935 -2.967 0.435 +TWH H16 H16 H H 0 0.362 -2.223 1.709 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +TWH C1 C(C[5]C[5]N[5]H)(H)3 +TWH N1 N[5](C[5a]C[5a]N[5a])(C[5]C[5]CH)(C[5]C[5]HH){1|C<2>,1|C<4>,2|C<3>,4|H<1>} +TWH C2 C[5](N[5]C[5a]C[5])(C[5]C[5]HH)(CH3)(H){1|C<3>,1|N<3>,4|H<1>} +TWH N2 N(CC[5a]) +TWH C3 C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>} +TWH N3 N(C[6a]C[5a,6a]N[6a])(H)2 +TWH C4 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,1|C<4>,1|H<1>} +TWH N4 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){2|C<3>} +TWH C5 C[5](N[5]C[5a]C[5])(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +TWH N5 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,3|C<3>} +TWH C6 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(N[5]C[5]2){1|C<3>,1|N<2>,3|C<4>,3|H<1>} +TWH N6 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N[5])(CH3){1|C<2>,2|C<3>,2|C<4>} +TWH C7 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(CN){1|N<3>,2|N<2>,3|C<4>} +TWH C8 C(C[5a]C[5a,6a]C[5a])(N) +TWH C9 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]N){1|C<3>,1|C<4>,1|N<3>} +TWH C10 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NHH){1|C<2>,1|C<3>,1|H<1>,1|N<2>,1|N<3>} +TWH C11 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +TWH C12 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<2>,1|H<1>,1|N<2>,2|N<3>} +TWH C13 C(N[5a]C[5a,6a]C[5a])(H)3 +TWH H1 H(CC[5]HH) +TWH H2 H(CC[5]HH) +TWH H3 H(CC[5]HH) +TWH H4 H(C[5]C[5]N[5]C) +TWH H5 H(C[5]C[5]2H) +TWH H6 H(C[5]C[5]2H) +TWH H7 H(NC[6a]H) +TWH H8 H(NC[6a]H) +TWH H9 H(C[5]C[5]2H) +TWH H10 H(C[5]C[5]2H) +TWH H11 H(C[5]C[5]N[5]H) +TWH H12 H(C[5]C[5]N[5]H) +TWH H13 H(C[6a]N[6a]2) +TWH H14 H(CN[5a]HH) +TWH H15 H(CN[5a]HH) +TWH H16 H(CN[5a]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -TWH C1 C2 SINGLE n 1.515 0.0100 1.515 0.0100 -TWH C2 C3 SINGLE n 1.532 0.0100 1.532 0.0100 -TWH C3 C4 SINGLE n 1.523 0.0139 1.523 0.0139 -TWH N1 C2 SINGLE n 1.467 0.0141 1.467 0.0141 -TWH C4 C5 SINGLE n 1.513 0.0154 1.513 0.0154 -TWH N1 C5 SINGLE n 1.463 0.0100 1.463 0.0100 -TWH N1 C6 SINGLE n 1.412 0.0100 1.412 0.0100 -TWH N2 C8 TRIPLE n 1.149 0.0200 1.149 0.0200 -TWH C7 C8 SINGLE n 1.423 0.0100 1.423 0.0100 -TWH C6 C7 DOUBLE y 1.408 0.0200 1.408 0.0200 -TWH C6 N6 SINGLE y 1.383 0.0152 1.383 0.0152 -TWH C7 C9 SINGLE y 1.438 0.0100 1.438 0.0100 -TWH N6 C13 SINGLE n 1.461 0.0100 1.461 0.0100 -TWH N6 C12 SINGLE y 1.384 0.0181 1.384 0.0181 -TWH C9 C12 DOUBLE y 1.417 0.0153 1.417 0.0153 -TWH C9 C10 SINGLE y 1.415 0.0100 1.415 0.0100 -TWH N5 C12 SINGLE y 1.334 0.0100 1.334 0.0100 -TWH N3 C10 SINGLE n 1.339 0.0100 1.339 0.0100 -TWH N4 C10 DOUBLE y 1.347 0.0100 1.347 0.0100 -TWH N5 C11 DOUBLE y 1.329 0.0100 1.329 0.0100 -TWH N4 C11 SINGLE y 1.339 0.0100 1.339 0.0100 -TWH C1 H1 SINGLE n 1.089 0.0100 0.971 0.0169 -TWH C1 H2 SINGLE n 1.089 0.0100 0.971 0.0169 -TWH C1 H3 SINGLE n 1.089 0.0100 0.971 0.0169 -TWH C2 H4 SINGLE n 1.089 0.0100 0.982 0.0200 -TWH C3 H5 SINGLE n 1.089 0.0100 0.983 0.0200 -TWH C3 H6 SINGLE n 1.089 0.0100 0.983 0.0200 -TWH N3 H7 SINGLE n 1.016 0.0100 0.877 0.0200 -TWH N3 H8 SINGLE n 1.016 0.0100 0.877 0.0200 -TWH C4 H9 SINGLE n 1.089 0.0100 0.987 0.0200 -TWH C4 H10 SINGLE n 1.089 0.0100 0.987 0.0200 -TWH C5 H11 SINGLE n 1.089 0.0100 0.980 0.0135 -TWH C5 H12 SINGLE n 1.089 0.0100 0.980 0.0135 -TWH C11 H13 SINGLE n 1.082 0.0130 0.945 0.0200 -TWH C13 H14 SINGLE n 1.089 0.0100 0.968 0.0155 -TWH C13 H15 SINGLE n 1.089 0.0100 0.968 0.0155 -TWH C13 H16 SINGLE n 1.089 0.0100 0.968 0.0155 +TWH C1 C2 SINGLE n 1.513 0.0200 1.513 0.0200 +TWH C2 C3 SINGLE n 1.532 0.0139 1.532 0.0139 +TWH C3 C4 SINGLE n 1.518 0.0185 1.518 0.0185 +TWH N1 C2 SINGLE n 1.470 0.0155 1.470 0.0155 +TWH C4 C5 SINGLE n 1.519 0.0100 1.519 0.0100 +TWH N1 C5 SINGLE n 1.465 0.0101 1.465 0.0101 +TWH N1 C6 SINGLE n 1.390 0.0200 1.390 0.0200 +TWH N2 C8 TRIPLE n 1.143 0.0100 1.143 0.0100 +TWH C7 C8 SINGLE n 1.419 0.0100 1.419 0.0100 +TWH C6 C7 DOUBLE y 1.400 0.0200 1.400 0.0200 +TWH C6 N6 SINGLE y 1.383 0.0114 1.383 0.0114 +TWH C7 C9 SINGLE y 1.425 0.0200 1.425 0.0200 +TWH N6 C13 SINGLE n 1.455 0.0100 1.455 0.0100 +TWH N6 C12 SINGLE y 1.374 0.0100 1.374 0.0100 +TWH C9 C12 DOUBLE y 1.410 0.0129 1.410 0.0129 +TWH C9 C10 SINGLE y 1.415 0.0100 1.415 0.0100 +TWH N5 C12 SINGLE y 1.333 0.0100 1.333 0.0100 +TWH N3 C10 SINGLE n 1.339 0.0104 1.339 0.0104 +TWH N4 C10 DOUBLE y 1.348 0.0100 1.348 0.0100 +TWH N5 C11 DOUBLE y 1.329 0.0100 1.329 0.0100 +TWH N4 C11 SINGLE y 1.339 0.0100 1.339 0.0100 +TWH C1 H1 SINGLE n 1.092 0.0100 0.975 0.0200 +TWH C1 H2 SINGLE n 1.092 0.0100 0.975 0.0200 +TWH C1 H3 SINGLE n 1.092 0.0100 0.975 0.0200 +TWH C2 H4 SINGLE n 1.092 0.0100 0.989 0.0161 +TWH C3 H5 SINGLE n 1.092 0.0100 0.980 0.0163 +TWH C3 H6 SINGLE n 1.092 0.0100 0.980 0.0163 +TWH N3 H7 SINGLE n 1.013 0.0120 0.880 0.0200 +TWH N3 H8 SINGLE n 1.013 0.0120 0.880 0.0200 +TWH C4 H9 SINGLE n 1.092 0.0100 0.985 0.0194 +TWH C4 H10 SINGLE n 1.092 0.0100 0.985 0.0194 +TWH C5 H11 SINGLE n 1.092 0.0100 0.976 0.0100 +TWH C5 H12 SINGLE n 1.092 0.0100 0.976 0.0100 +TWH C11 H13 SINGLE n 1.085 0.0150 0.946 0.0200 +TWH C13 H14 SINGLE n 1.092 0.0100 0.969 0.0168 +TWH C13 H15 SINGLE n 1.092 0.0100 0.969 0.0168 +TWH C13 H16 SINGLE n 1.092 0.0100 0.969 0.0168 loop_ _chem_comp_angle.comp_id @@ -110,72 +151,72 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -TWH C2 C1 H1 109.466 1.50 -TWH C2 C1 H2 109.466 1.50 -TWH C2 C1 H3 109.466 1.50 -TWH H1 C1 H2 109.421 1.50 -TWH H1 C1 H3 109.421 1.50 -TWH H2 C1 H3 109.421 1.50 -TWH C2 N1 C5 113.160 1.77 -TWH C2 N1 C6 123.420 2.85 -TWH C5 N1 C6 123.420 2.85 -TWH C1 C2 C3 113.853 1.50 -TWH C1 C2 N1 109.797 2.76 -TWH C1 C2 H4 109.433 1.50 -TWH C3 C2 N1 102.354 1.84 -TWH C3 C2 H4 109.695 1.50 -TWH N1 C2 H4 110.672 1.50 -TWH C2 C3 C4 104.777 1.54 -TWH C2 C3 H5 110.739 1.50 -TWH C2 C3 H6 110.739 1.50 -TWH C4 C3 H5 110.886 1.50 -TWH C4 C3 H6 110.886 1.50 -TWH H5 C3 H6 108.922 1.50 -TWH C10 N3 H7 119.737 1.50 -TWH C10 N3 H8 119.737 1.50 -TWH H7 N3 H8 120.527 1.88 -TWH C3 C4 C5 104.494 1.99 -TWH C3 C4 H9 110.864 1.50 -TWH C3 C4 H10 110.864 1.50 -TWH C5 C4 H9 110.805 1.50 -TWH C5 C4 H10 110.805 1.50 -TWH H9 C4 H10 108.899 1.50 -TWH C10 N4 C11 117.989 1.50 -TWH C4 C5 N1 103.376 1.50 -TWH C4 C5 H11 111.145 1.50 -TWH C4 C5 H12 111.145 1.50 -TWH N1 C5 H11 111.059 1.50 -TWH N1 C5 H12 111.059 1.50 -TWH H11 C5 H12 109.083 1.50 -TWH C12 N5 C11 112.222 1.50 -TWH N1 C6 C7 129.573 3.00 -TWH N1 C6 N6 121.739 3.00 -TWH C7 C6 N6 108.689 1.50 -TWH C6 N6 C13 124.835 2.75 -TWH C6 N6 C12 107.594 1.50 -TWH C13 N6 C12 124.908 2.72 -TWH C8 C7 C6 126.202 2.00 -TWH C8 C7 C9 126.261 1.50 -TWH C6 C7 C9 107.537 1.50 -TWH N2 C8 C7 178.257 1.50 -TWH C7 C9 C12 107.111 1.50 -TWH C7 C9 C10 136.322 2.28 -TWH C12 C9 C10 116.567 1.50 -TWH C9 C10 N3 122.942 1.50 -TWH C9 C10 N4 119.123 1.50 -TWH N3 C10 N4 117.935 1.50 -TWH N5 C11 N4 129.217 1.50 -TWH N5 C11 H13 115.413 1.50 -TWH N4 C11 H13 115.370 1.50 -TWH N6 C12 C9 108.463 1.69 -TWH N6 C12 N5 126.655 1.56 -TWH C9 C12 N5 124.882 1.50 -TWH N6 C13 H14 109.468 1.50 -TWH N6 C13 H15 109.468 1.50 -TWH N6 C13 H16 109.468 1.50 -TWH H14 C13 H15 109.427 1.50 -TWH H14 C13 H16 109.427 1.50 -TWH H15 C13 H16 109.427 1.50 +TWH C2 C1 H1 109.473 1.50 +TWH C2 C1 H2 109.473 1.50 +TWH C2 C1 H3 109.473 1.50 +TWH H1 C1 H2 109.384 1.50 +TWH H1 C1 H3 109.384 1.50 +TWH H2 C1 H3 109.384 1.50 +TWH C2 N1 C5 112.694 3.00 +TWH C2 N1 C6 123.653 3.00 +TWH C5 N1 C6 123.653 3.00 +TWH C1 C2 C3 113.892 1.68 +TWH C1 C2 N1 110.546 3.00 +TWH C1 C2 H4 109.315 1.50 +TWH C3 C2 N1 102.927 1.50 +TWH C3 C2 H4 109.499 1.75 +TWH N1 C2 H4 109.550 1.50 +TWH C2 C3 C4 105.446 3.00 +TWH C2 C3 H5 110.649 1.50 +TWH C2 C3 H6 110.649 1.50 +TWH C4 C3 H5 110.891 1.59 +TWH C4 C3 H6 110.891 1.59 +TWH H5 C3 H6 108.880 2.25 +TWH C10 N3 H7 119.917 3.00 +TWH C10 N3 H8 119.917 3.00 +TWH H7 N3 H8 120.166 3.00 +TWH C3 C4 C5 104.691 3.00 +TWH C3 C4 H9 110.897 1.50 +TWH C3 C4 H10 110.897 1.50 +TWH C5 C4 H9 111.017 1.50 +TWH C5 C4 H10 111.017 1.50 +TWH H9 C4 H10 108.871 1.50 +TWH C10 N4 C11 117.953 1.50 +TWH C4 C5 N1 102.935 1.50 +TWH C4 C5 H11 111.200 1.50 +TWH C4 C5 H12 111.200 1.50 +TWH N1 C5 H11 111.178 1.50 +TWH N1 C5 H12 111.178 1.50 +TWH H11 C5 H12 109.137 1.50 +TWH C12 N5 C11 112.201 1.50 +TWH N1 C6 C7 129.029 3.00 +TWH N1 C6 N6 123.499 3.00 +TWH C7 C6 N6 107.472 1.79 +TWH C6 N6 C13 126.720 2.34 +TWH C6 N6 C12 108.037 1.50 +TWH C13 N6 C12 125.243 1.50 +TWH C8 C7 C6 126.434 3.00 +TWH C8 C7 C9 125.282 2.00 +TWH C6 C7 C9 108.283 1.50 +TWH N2 C8 C7 180.000 3.00 +TWH C7 C9 C12 107.439 1.51 +TWH C7 C9 C10 135.947 3.00 +TWH C12 C9 C10 116.614 1.50 +TWH C9 C10 N3 122.763 1.50 +TWH C9 C10 N4 119.178 1.50 +TWH N3 C10 N4 118.059 1.50 +TWH N5 C11 N4 129.079 1.50 +TWH N5 C11 H13 115.495 1.50 +TWH N4 C11 H13 115.431 1.50 +TWH N6 C12 C9 108.768 1.50 +TWH N6 C12 N5 126.261 1.50 +TWH C9 C12 N5 124.971 1.50 +TWH N6 C13 H14 109.493 1.50 +TWH N6 C13 H15 109.493 1.50 +TWH N6 C13 H16 109.493 1.50 +TWH H14 C13 H15 109.437 2.37 +TWH H14 C13 H16 109.437 2.37 +TWH H15 C13 H16 109.437 2.37 loop_ _chem_comp_tor.comp_id @@ -187,26 +228,25 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -TWH sp3_sp3_28 H1 C1 C2 C3 180.000 10.0 3 -TWH const_30 N1 C6 N6 C13 0.000 10.0 2 -TWH const_18 N1 C6 C7 C8 0.000 10.0 2 -TWH const_24 C9 C12 N6 C13 180.000 10.0 2 -TWH sp2_sp3_13 C6 N6 C13 H14 150.000 10.0 6 -TWH other_tor_1 N2 C8 C7 C6 90.000 10.0 1 -TWH const_21 C8 C7 C9 C12 180.000 10.0 2 -TWH const_sp2_sp2_6 N3 C10 C9 C7 0.000 5.0 2 -TWH const_sp2_sp2_7 N6 C12 C9 C7 0.000 5.0 2 -TWH sp2_sp2_1 C7 C6 N1 C2 180.000 5.0 2 -TWH sp2_sp3_2 C5 N1 C2 C1 120.000 10.0 6 -TWH sp2_sp3_7 C2 N1 C5 C4 0.000 10.0 6 -TWH sp3_sp3_4 C1 C2 C3 C4 180.000 10.0 3 -TWH sp3_sp3_10 C2 C3 C4 C5 60.000 10.0 3 -TWH sp2_sp2_5 C9 C10 N3 H7 180.000 5.0 2 -TWH sp3_sp3_19 C3 C4 C5 N1 -60.000 10.0 3 -TWH const_sp2_sp2_2 N3 C10 N4 C11 180.000 5.0 2 -TWH const_31 N5 C11 N4 C10 0.000 10.0 2 -TWH const_13 N4 C11 N5 C12 0.000 10.0 2 -TWH const_12 N6 C12 N5 C11 180.000 10.0 2 +TWH sp3_sp3_1 H1 C1 C2 C3 180.000 10.0 3 +TWH const_0 N1 C6 N6 C13 0.000 0.0 1 +TWH const_1 N1 C6 C7 C8 0.000 0.0 1 +TWH const_2 C9 C12 N6 C13 180.000 0.0 1 +TWH sp2_sp3_1 C6 N6 C13 H14 150.000 20.0 6 +TWH const_3 C8 C7 C9 C12 180.000 0.0 1 +TWH const_4 N3 C10 C9 C7 0.000 0.0 1 +TWH const_5 N6 C12 C9 C7 0.000 0.0 1 +TWH sp2_sp2_1 C7 C6 N1 C2 180.000 5.0 2 +TWH sp2_sp3_2 C5 N1 C2 C1 120.000 20.0 6 +TWH sp2_sp3_3 C2 N1 C5 C4 0.000 20.0 6 +TWH sp3_sp3_2 C1 C2 C3 C4 180.000 10.0 3 +TWH sp3_sp3_3 C2 C3 C4 C5 60.000 10.0 3 +TWH sp2_sp2_2 C9 C10 N3 H7 180.000 5.0 2 +TWH sp3_sp3_4 C3 C4 C5 N1 -60.000 10.0 3 +TWH const_6 N3 C10 N4 C11 180.000 0.0 1 +TWH const_7 N5 C11 N4 C10 0.000 0.0 1 +TWH const_8 N4 C11 N5 C12 0.000 0.0 1 +TWH const_9 N6 C12 N5 C11 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -224,27 +264,55 @@ _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd TWH plan-1 C10 0.020 -TWH plan-1 C11 0.020 TWH plan-1 C12 0.020 TWH plan-1 C13 0.020 -TWH plan-1 C6 0.020 -TWH plan-1 C7 0.020 -TWH plan-1 C8 0.020 -TWH plan-1 C9 0.020 -TWH plan-1 H13 0.020 -TWH plan-1 N1 0.020 -TWH plan-1 N3 0.020 -TWH plan-1 N4 0.020 -TWH plan-1 N5 0.020 -TWH plan-1 N6 0.020 -TWH plan-2 C2 0.020 -TWH plan-2 C5 0.020 -TWH plan-2 C6 0.020 -TWH plan-2 N1 0.020 -TWH plan-3 C10 0.020 -TWH plan-3 H7 0.020 -TWH plan-3 H8 0.020 -TWH plan-3 N3 0.020 +TWH plan-1 C6 0.020 +TWH plan-1 C7 0.020 +TWH plan-1 C8 0.020 +TWH plan-1 C9 0.020 +TWH plan-1 N1 0.020 +TWH plan-1 N5 0.020 +TWH plan-1 N6 0.020 +TWH plan-2 C10 0.020 +TWH plan-2 C11 0.020 +TWH plan-2 C12 0.020 +TWH plan-2 C7 0.020 +TWH plan-2 C9 0.020 +TWH plan-2 H13 0.020 +TWH plan-2 N3 0.020 +TWH plan-2 N4 0.020 +TWH plan-2 N5 0.020 +TWH plan-2 N6 0.020 +TWH plan-3 C2 0.020 +TWH plan-3 C5 0.020 +TWH plan-3 C6 0.020 +TWH plan-3 N1 0.020 +TWH plan-4 C10 0.020 +TWH plan-4 H7 0.020 +TWH plan-4 H8 0.020 +TWH plan-4 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +TWH ring-1 C6 YES +TWH ring-1 N6 YES +TWH ring-1 C7 YES +TWH ring-1 C9 YES +TWH ring-1 C12 YES +TWH ring-2 N4 YES +TWH ring-2 N5 YES +TWH ring-2 C9 YES +TWH ring-2 C10 YES +TWH ring-2 C11 YES +TWH ring-2 C12 YES +TWH ring-3 N1 NO +TWH ring-3 C2 NO +TWH ring-3 C3 NO +TWH ring-3 C4 NO +TWH ring-3 C5 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -252,19 +320,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -TWH InChI InChI 1.03 InChI=1S/C13H16N6/c1-8-4-3-5-19(8)13-9(6-14)10-11(15)16-7-17-12(10)18(13)2/h7-8H,3-5H2,1-2H3,(H2,15,16,17)/t8-/m1/s1 -TWH InChIKey InChI 1.03 DCOXMFDDEKIJAR-MRVPVSSYSA-N -TWH SMILES_CANONICAL CACTVS 3.385 C[C@@H]1CCCN1c2n(C)c3ncnc(N)c3c2C#N -TWH SMILES CACTVS 3.385 C[CH]1CCCN1c2n(C)c3ncnc(N)c3c2C#N -TWH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@@H]1CCCN1c2c(c3c(ncnc3n2C)N)C#N -TWH SMILES "OpenEye OEToolkits" 2.0.7 CC1CCCN1c2c(c3c(ncnc3n2C)N)C#N +TWH InChI InChI 1.03 "InChI=1S/C13H16N6/c1-8-4-3-5-19(8)13-9(6-14)10-11(15)16-7-17-12(10)18(13)2/h7-8H,3-5H2,1-2H3,(H2,15,16,17)/t8-/m1/s1" +TWH InChIKey InChI 1.03 DCOXMFDDEKIJAR-MRVPVSSYSA-N +TWH SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CCCN1c2n(C)c3ncnc(N)c3c2C#N" +TWH SMILES CACTVS 3.385 "C[CH]1CCCN1c2n(C)c3ncnc(N)c3c2C#N" +TWH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1CCCN1c2c(c3c(ncnc3n2C)N)C#N" +TWH SMILES "OpenEye OEToolkits" 2.0.7 "CC1CCCN1c2c(c3c(ncnc3n2C)N)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -TWH acedrg 243 "dictionary generator" -TWH acedrg_database 11 "data source" -TWH rdkit 2017.03.2 "Chemoinformatics tool" -TWH refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TWH acedrg 326 "dictionary generator" +TWH acedrg_database 12 "data source" +TWH rdkit 2023.03.3 "Chemoinformatics tool" +TWH servalcat 0.4.120 'optimization tool' diff --git a/t/TWK.cif b/t/TWK.cif index 363f6a1bc..7f14107d7 100644 --- a/t/TWK.cif +++ b/t/TWK.cif @@ -7,91 +7,127 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -TWK TWK 4-amino-6-(2,3-difluorophenyl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile NON-POLYMER 30 21 . +TWK TWK "4-amino-6-(2,3-difluorophenyl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" NON-POLYMER 30 21 . data_comp_TWK loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -TWK C1 C CH3 0 2.631 -6.366 17.774 -TWK N1 N NR5 0 3.852 -5.575 17.919 -TWK C2 C CR56 0 4.034 -4.581 18.857 -TWK N2 N NSP 0 8.305 -4.310 16.678 -TWK C3 C CR56 0 5.334 -4.022 18.707 -TWK N3 N NH2 0 6.873 -2.365 19.577 -TWK C4 C CR5 0 5.948 -4.721 17.624 -TWK N4 N NRD6 0 4.787 -2.584 20.531 -TWK C5 C CSP 0 7.258 -4.498 17.113 -TWK N5 N NRD6 0 3.143 -4.187 19.776 -TWK C6 C CR5 0 5.005 -5.684 17.147 -TWK C7 C CR6 0 5.153 -6.649 16.044 -TWK C8 C CR6 0 5.375 -7.997 16.293 -TWK C9 C CR6 0 5.517 -8.899 15.254 -TWK C10 C CR16 0 5.448 -8.482 13.945 -TWK C11 C CR16 0 5.231 -7.133 13.683 -TWK C12 C CR16 0 5.086 -6.221 14.718 -TWK C13 C CR6 0 5.685 -2.980 19.604 -TWK C14 C CR16 0 3.596 -3.204 20.555 -TWK F1 F F 0 5.446 -8.440 17.560 -TWK F2 F F 0 5.726 -10.202 15.542 -TWK H1 H H 0 2.154 -6.388 18.616 -TWK H2 H H 0 2.854 -7.270 17.514 -TWK H3 H H 0 2.067 -5.966 17.097 -TWK H4 H H 0 7.297 -2.204 20.328 -TWK H5 H H 0 7.222 -2.126 18.809 -TWK H6 H H 0 5.548 -9.106 13.237 -TWK H7 H H 0 5.182 -6.834 12.785 -TWK H8 H H 0 4.940 -5.311 14.526 -TWK H9 H H 0 2.994 -2.900 21.217 +TWK C1 C1 C CH3 0 2.738 -6.536 18.103 +TWK N1 N1 N NH0 0 3.912 -5.689 18.069 +TWK C2 C2 C CR56 0 4.093 -4.647 18.950 +TWK N2 N2 N NSP 0 8.154 -4.139 16.511 +TWK C3 C3 C CR56 0 5.313 -3.999 18.677 +TWK N3 N3 N NH2 0 6.762 -2.174 19.374 +TWK C4 C4 C CR5 0 5.884 -4.678 17.572 +TWK N4 N4 N N20 0 4.784 -2.544 20.487 +TWK C5 C5 C CSP 0 7.141 -4.379 16.984 +TWK N5 N5 N N20 0 3.241 -4.300 19.916 +TWK C6 C6 C CR5 0 5.036 -5.790 17.246 +TWK C7 C7 C CR6 0 5.177 -6.735 16.114 +TWK C8 C8 C CR6 0 5.174 -8.117 16.285 +TWK C9 C9 C CR6 0 5.366 -8.982 15.228 +TWK C10 C10 C CR16 0 5.634 -8.509 13.971 +TWK C11 C11 C CR16 0 5.702 -7.138 13.788 +TWK C12 C12 C CR16 0 5.526 -6.266 14.850 +TWK C13 C13 C CR6 0 5.640 -2.896 19.507 +TWK C14 C14 C CR16 0 3.662 -3.259 20.625 +TWK F1 F1 F F 0 4.916 -8.658 17.488 +TWK F2 F2 F F 0 5.289 -10.310 15.461 +TWK H1 H1 H H 0 2.797 -7.139 18.860 +TWK H2 H2 H H 0 2.677 -7.050 17.286 +TWK H3 H3 H H 0 1.945 -5.986 18.190 +TWK H4 H4 H H 0 6.917 -1.498 19.917 +TWK H5 H5 H H 0 7.350 -2.359 18.752 +TWK H6 H6 H H 0 5.770 -9.107 13.248 +TWK H7 H7 H H 0 5.886 -6.793 12.928 +TWK H8 H8 H H 0 5.555 -5.339 14.695 +TWK H9 H9 H H 0 3.088 -2.983 21.324 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +TWK C1 C(N[5a]C[5a,6a]C[5a])(H)3 +TWK N1 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(CH3){1|C<2>,4|C<3>} +TWK C2 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<2>,1|C<3>,1|H<1>,1|N<2>,1|N<3>} +TWK N2 N(CC[5a]) +TWK C3 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]N){1|C<4>,2|C<3>} +TWK N3 N(C[6a]C[5a,6a]N[6a])(H)2 +TWK C4 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CN){1|C<4>,1|N<3>,2|C<3>,2|N<2>} +TWK N4 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){2|C<3>} +TWK C5 C(C[5a]C[5a,6a]C[5a])(N) +TWK N5 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,3|C<3>} +TWK C6 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){1|F<1>,1|H<1>,1|N<2>,3|C<3>} +TWK C7 C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]F)(C[6a]C[6a]H){1|C<2>,1|C<4>,1|F<1>,1|H<1>,3|C<3>} +TWK C8 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]F)(F){1|N<3>,2|C<3>,2|H<1>} +TWK C9 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(F){1|H<1>,2|C<3>} +TWK C10 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|H<1>} +TWK C11 C[6a](C[6a]C[6a]H)2(H){1|F<1>,2|C<3>} +TWK C12 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|F<1>,1|H<1>,1|N<3>,2|C<3>} +TWK C13 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NHH){1|C<2>,1|C<3>,1|H<1>,1|N<2>,1|N<3>} +TWK C14 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +TWK F1 F(C[6a]C[6a]2) +TWK F2 F(C[6a]C[6a]2) +TWK H1 H(CN[5a]HH) +TWK H2 H(CN[5a]HH) +TWK H3 H(CN[5a]HH) +TWK H4 H(NC[6a]H) +TWK H5 H(NC[6a]H) +TWK H6 H(C[6a]C[6a]2) +TWK H7 H(C[6a]C[6a]2) +TWK H8 H(C[6a]C[6a]2) +TWK H9 H(C[6a]N[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd TWK C10 C11 DOUBLE y 1.386 0.0100 1.386 0.0100 -TWK C11 C12 SINGLE y 1.383 0.0100 1.383 0.0100 -TWK C9 C10 SINGLE y 1.371 0.0101 1.371 0.0101 -TWK C7 C12 DOUBLE y 1.392 0.0100 1.392 0.0100 -TWK C9 F2 SINGLE n 1.351 0.0100 1.351 0.0100 -TWK C8 C9 DOUBLE y 1.380 0.0100 1.380 0.0100 -TWK C7 C8 SINGLE y 1.386 0.0100 1.386 0.0100 -TWK C6 C7 SINGLE n 1.471 0.0100 1.471 0.0100 -TWK C8 F1 SINGLE n 1.343 0.0100 1.343 0.0100 -TWK N2 C5 TRIPLE n 1.149 0.0200 1.149 0.0200 -TWK C4 C5 SINGLE n 1.424 0.0100 1.424 0.0100 -TWK C4 C6 DOUBLE y 1.438 0.0200 1.438 0.0200 -TWK N1 C6 SINGLE y 1.383 0.0117 1.383 0.0117 -TWK C3 C4 SINGLE y 1.433 0.0100 1.433 0.0100 -TWK C1 N1 SINGLE n 1.459 0.0100 1.459 0.0100 -TWK N1 C2 SINGLE y 1.373 0.0100 1.373 0.0100 -TWK C2 C3 DOUBLE y 1.417 0.0153 1.417 0.0153 -TWK C3 C13 SINGLE y 1.415 0.0100 1.415 0.0100 -TWK C2 N5 SINGLE y 1.334 0.0100 1.334 0.0100 -TWK N3 C13 SINGLE n 1.339 0.0100 1.339 0.0100 -TWK N4 C13 DOUBLE y 1.347 0.0100 1.347 0.0100 -TWK N5 C14 DOUBLE y 1.329 0.0100 1.329 0.0100 -TWK N4 C14 SINGLE y 1.339 0.0100 1.339 0.0100 -TWK C1 H1 SINGLE n 1.089 0.0100 0.968 0.0155 -TWK C1 H2 SINGLE n 1.089 0.0100 0.968 0.0155 -TWK C1 H3 SINGLE n 1.089 0.0100 0.968 0.0155 -TWK N3 H4 SINGLE n 1.016 0.0100 0.877 0.0200 -TWK N3 H5 SINGLE n 1.016 0.0100 0.877 0.0200 -TWK C10 H6 SINGLE n 1.082 0.0130 0.949 0.0200 -TWK C11 H7 SINGLE n 1.082 0.0130 0.948 0.0200 -TWK C12 H8 SINGLE n 1.082 0.0130 0.941 0.0101 -TWK C14 H9 SINGLE n 1.082 0.0130 0.945 0.0200 +TWK C11 C12 SINGLE y 1.384 0.0100 1.384 0.0100 +TWK C9 C10 SINGLE y 1.371 0.0100 1.371 0.0100 +TWK C7 C12 DOUBLE y 1.391 0.0100 1.391 0.0100 +TWK C9 F2 SINGLE n 1.350 0.0100 1.350 0.0100 +TWK C8 C9 DOUBLE y 1.380 0.0100 1.380 0.0100 +TWK C7 C8 SINGLE y 1.387 0.0115 1.387 0.0115 +TWK C6 C7 SINGLE n 1.474 0.0100 1.474 0.0100 +TWK C8 F1 SINGLE n 1.344 0.0103 1.344 0.0103 +TWK N2 C5 TRIPLE n 1.143 0.0100 1.143 0.0100 +TWK C4 C5 SINGLE n 1.419 0.0100 1.419 0.0100 +TWK C4 C6 DOUBLE y 1.425 0.0200 1.425 0.0200 +TWK N1 C6 SINGLE y 1.383 0.0114 1.383 0.0114 +TWK C3 C4 SINGLE y 1.425 0.0200 1.425 0.0200 +TWK C1 N1 SINGLE n 1.445 0.0100 1.445 0.0100 +TWK N1 C2 SINGLE y 1.374 0.0100 1.374 0.0100 +TWK C2 C3 DOUBLE y 1.410 0.0129 1.410 0.0129 +TWK C3 C13 SINGLE y 1.415 0.0100 1.415 0.0100 +TWK C2 N5 SINGLE y 1.333 0.0100 1.333 0.0100 +TWK N3 C13 SINGLE n 1.339 0.0104 1.339 0.0104 +TWK N4 C13 DOUBLE y 1.348 0.0100 1.348 0.0100 +TWK N5 C14 DOUBLE y 1.329 0.0100 1.329 0.0100 +TWK N4 C14 SINGLE y 1.339 0.0100 1.339 0.0100 +TWK C1 H1 SINGLE n 1.092 0.0100 0.969 0.0168 +TWK C1 H2 SINGLE n 1.092 0.0100 0.969 0.0168 +TWK C1 H3 SINGLE n 1.092 0.0100 0.969 0.0168 +TWK N3 H4 SINGLE n 1.013 0.0120 0.880 0.0200 +TWK N3 H5 SINGLE n 1.013 0.0120 0.880 0.0200 +TWK C10 H6 SINGLE n 1.085 0.0150 0.948 0.0200 +TWK C11 H7 SINGLE n 1.085 0.0150 0.945 0.0200 +TWK C12 H8 SINGLE n 1.085 0.0150 0.941 0.0118 +TWK C14 H9 SINGLE n 1.085 0.0150 0.946 0.0200 loop_ _chem_comp_angle.comp_id @@ -100,57 +136,57 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -TWK N1 C1 H1 109.510 1.50 -TWK N1 C1 H2 109.510 1.50 -TWK N1 C1 H3 109.510 1.50 -TWK H1 C1 H2 109.427 1.50 -TWK H1 C1 H3 109.427 1.50 -TWK H2 C1 H3 109.427 1.50 -TWK C6 N1 C1 126.609 1.50 -TWK C6 N1 C2 108.135 1.50 -TWK C1 N1 C2 125.256 1.50 -TWK N1 C2 C3 108.813 1.50 -TWK N1 C2 N5 126.305 1.50 -TWK C3 C2 N5 124.882 1.50 -TWK C4 C3 C2 107.033 1.50 -TWK C4 C3 C13 136.399 2.28 -TWK C2 C3 C13 116.567 1.50 -TWK C13 N3 H4 119.737 1.50 -TWK C13 N3 H5 119.737 1.50 -TWK H4 N3 H5 120.527 1.88 -TWK C5 C4 C6 125.734 2.00 -TWK C5 C4 C3 125.793 1.50 -TWK C6 C4 C3 108.473 1.50 -TWK C13 N4 C14 117.989 1.50 -TWK N2 C5 C4 178.257 1.50 -TWK C2 N5 C14 112.222 1.50 -TWK C7 C6 C4 130.697 2.80 -TWK C7 C6 N1 121.757 1.89 -TWK C4 C6 N1 107.546 1.50 -TWK C12 C7 C8 119.122 1.64 -TWK C12 C7 C6 120.389 1.50 -TWK C8 C7 C6 120.489 1.50 -TWK C9 C8 C7 121.553 1.50 -TWK C9 C8 F1 119.074 1.84 -TWK C7 C8 F1 119.373 1.50 -TWK C10 C9 F2 120.219 1.50 -TWK C10 C9 C8 120.691 1.50 -TWK F2 C9 C8 119.090 1.84 -TWK C11 C10 C9 118.055 1.50 -TWK C11 C10 H6 121.227 1.50 -TWK C9 C10 H6 120.718 1.50 -TWK C10 C11 C12 120.417 1.50 -TWK C10 C11 H7 119.735 1.50 -TWK C12 C11 H7 119.847 1.50 -TWK C11 C12 C7 120.162 1.50 -TWK C11 C12 H8 119.965 1.50 -TWK C7 C12 H8 119.874 1.50 -TWK C3 C13 N3 122.942 1.50 -TWK C3 C13 N4 119.123 1.50 -TWK N3 C13 N4 117.935 1.50 -TWK N5 C14 N4 129.217 1.50 -TWK N5 C14 H9 115.413 1.50 -TWK N4 C14 H9 115.370 1.50 +TWK N1 C1 H1 109.369 1.50 +TWK N1 C1 H2 109.369 1.50 +TWK N1 C1 H3 109.369 1.50 +TWK H1 C1 H2 109.437 2.37 +TWK H1 C1 H3 109.437 2.37 +TWK H2 C1 H3 109.437 2.37 +TWK C6 N1 C1 126.692 2.12 +TWK C6 N1 C2 108.097 1.50 +TWK C1 N1 C2 125.211 1.50 +TWK N1 C2 C3 108.828 1.50 +TWK N1 C2 N5 126.201 1.50 +TWK C3 C2 N5 124.971 1.50 +TWK C4 C3 C2 107.498 1.51 +TWK C4 C3 C13 135.888 3.00 +TWK C2 C3 C13 116.614 1.50 +TWK C13 N3 H4 119.917 3.00 +TWK C13 N3 H5 119.917 3.00 +TWK H4 N3 H5 120.166 3.00 +TWK C5 C4 C6 126.553 3.00 +TWK C5 C4 C3 125.401 2.00 +TWK C6 C4 C3 108.046 1.50 +TWK C13 N4 C14 117.953 1.50 +TWK N2 C5 C4 180.000 3.00 +TWK C2 N5 C14 112.201 1.50 +TWK C7 C6 C4 129.632 1.50 +TWK C7 C6 N1 122.836 2.78 +TWK C4 C6 N1 107.532 1.79 +TWK C12 C7 C8 117.765 1.50 +TWK C12 C7 C6 121.050 1.70 +TWK C8 C7 C6 121.185 2.12 +TWK C9 C8 C7 122.006 1.50 +TWK C9 C8 F1 117.963 1.50 +TWK C7 C8 F1 120.030 1.50 +TWK C10 C9 F2 120.613 1.50 +TWK C10 C9 C8 120.886 1.50 +TWK F2 C9 C8 118.502 1.50 +TWK C11 C10 C9 118.220 1.50 +TWK C11 C10 H6 121.126 1.50 +TWK C9 C10 H6 120.654 1.50 +TWK C10 C11 C12 120.690 1.50 +TWK C10 C11 H7 119.584 1.50 +TWK C12 C11 H7 119.726 1.50 +TWK C11 C12 C7 120.433 1.50 +TWK C11 C12 H8 119.838 1.50 +TWK C7 C12 H8 119.729 1.50 +TWK C3 C13 N3 122.763 1.50 +TWK C3 C13 N4 119.178 1.50 +TWK N3 C13 N4 118.059 1.50 +TWK N5 C14 N4 129.079 1.50 +TWK N5 C14 H9 115.495 1.50 +TWK N4 C14 H9 115.431 1.50 loop_ _chem_comp_tor.comp_id @@ -162,62 +198,90 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -TWK sp2_sp3_1 C6 N1 C1 H1 150.000 10.0 6 -TWK sp2_sp2_1 C4 C6 C7 C12 180.000 5.0 2 -TWK const_48 C12 C7 C8 F1 180.000 10.0 2 -TWK const_sp2_sp2_1 C11 C12 C7 C8 0.000 5.0 2 -TWK const_20 F1 C8 C9 F2 0.000 10.0 2 -TWK const_14 C11 C10 C9 F2 180.000 10.0 2 -TWK const_sp2_sp2_9 C9 C10 C11 C12 0.000 5.0 2 -TWK const_sp2_sp2_5 C10 C11 C12 C7 0.000 5.0 2 -TWK const_38 C7 C6 N1 C1 0.000 10.0 2 -TWK const_52 C3 C2 N1 C1 180.000 10.0 2 -TWK const_21 N1 C2 C3 C4 0.000 10.0 2 -TWK const_56 N1 C2 N5 C14 180.000 10.0 2 -TWK const_28 N3 C13 C3 C4 0.000 10.0 2 -TWK const_44 C2 C3 C4 C5 180.000 10.0 2 -TWK sp2_sp2_5 C3 C13 N3 H4 180.000 5.0 2 -TWK const_42 C5 C4 C6 C7 0.000 10.0 2 -TWK other_tor_1 N2 C5 C4 C6 90.000 10.0 1 -TWK const_30 N3 C13 N4 C14 180.000 10.0 2 -TWK const_31 N5 C14 N4 C13 0.000 10.0 2 -TWK const_33 N4 C14 N5 C2 0.000 10.0 2 +TWK sp2_sp3_1 C6 N1 C1 H1 150.000 20.0 6 +TWK sp2_sp2_1 C4 C6 C7 C12 180.000 5.0 2 +TWK const_0 C12 C7 C8 F1 180.000 0.0 1 +TWK const_1 C11 C12 C7 C8 0.000 0.0 1 +TWK const_2 F1 C8 C9 F2 0.000 0.0 1 +TWK const_3 C11 C10 C9 F2 180.000 0.0 1 +TWK const_4 C9 C10 C11 C12 0.000 0.0 1 +TWK const_5 C10 C11 C12 C7 0.000 0.0 1 +TWK const_6 C7 C6 N1 C1 0.000 0.0 1 +TWK const_7 C3 C2 N1 C1 180.000 0.0 1 +TWK const_8 N1 C2 C3 C4 0.000 0.0 1 +TWK const_9 N1 C2 N5 C14 180.000 0.0 1 +TWK const_10 N3 C13 C3 C4 0.000 0.0 1 +TWK const_11 C2 C3 C4 C5 180.000 0.0 1 +TWK sp2_sp2_2 C3 C13 N3 H4 180.000 5.0 2 +TWK const_12 C5 C4 C6 C7 0.000 0.0 1 +TWK const_13 N3 C13 N4 C14 180.000 0.0 1 +TWK const_14 N5 C14 N4 C13 0.000 0.0 1 +TWK const_15 N4 C14 N5 C2 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -TWK plan-1 C1 0.020 +TWK plan-1 C1 0.020 TWK plan-1 C13 0.020 -TWK plan-1 C14 0.020 -TWK plan-1 C2 0.020 -TWK plan-1 C3 0.020 -TWK plan-1 C4 0.020 -TWK plan-1 C5 0.020 -TWK plan-1 C6 0.020 -TWK plan-1 C7 0.020 -TWK plan-1 H9 0.020 -TWK plan-1 N1 0.020 -TWK plan-1 N3 0.020 -TWK plan-1 N4 0.020 -TWK plan-1 N5 0.020 +TWK plan-1 C2 0.020 +TWK plan-1 C3 0.020 +TWK plan-1 C4 0.020 +TWK plan-1 C5 0.020 +TWK plan-1 C6 0.020 +TWK plan-1 C7 0.020 +TWK plan-1 N1 0.020 +TWK plan-1 N5 0.020 TWK plan-2 C10 0.020 TWK plan-2 C11 0.020 TWK plan-2 C12 0.020 -TWK plan-2 C6 0.020 -TWK plan-2 C7 0.020 -TWK plan-2 C8 0.020 -TWK plan-2 C9 0.020 -TWK plan-2 F1 0.020 -TWK plan-2 F2 0.020 -TWK plan-2 H6 0.020 -TWK plan-2 H7 0.020 -TWK plan-2 H8 0.020 +TWK plan-2 C6 0.020 +TWK plan-2 C7 0.020 +TWK plan-2 C8 0.020 +TWK plan-2 C9 0.020 +TWK plan-2 F1 0.020 +TWK plan-2 F2 0.020 +TWK plan-2 H6 0.020 +TWK plan-2 H7 0.020 +TWK plan-2 H8 0.020 TWK plan-3 C13 0.020 -TWK plan-3 H4 0.020 -TWK plan-3 H5 0.020 -TWK plan-3 N3 0.020 +TWK plan-3 C14 0.020 +TWK plan-3 C2 0.020 +TWK plan-3 C3 0.020 +TWK plan-3 C4 0.020 +TWK plan-3 H9 0.020 +TWK plan-3 N1 0.020 +TWK plan-3 N3 0.020 +TWK plan-3 N4 0.020 +TWK plan-3 N5 0.020 +TWK plan-4 C13 0.020 +TWK plan-4 H4 0.020 +TWK plan-4 H5 0.020 +TWK plan-4 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +TWK ring-1 N1 YES +TWK ring-1 C2 YES +TWK ring-1 C3 YES +TWK ring-1 C4 YES +TWK ring-1 C6 YES +TWK ring-2 C7 YES +TWK ring-2 C8 YES +TWK ring-2 C9 YES +TWK ring-2 C10 YES +TWK ring-2 C11 YES +TWK ring-2 C12 YES +TWK ring-3 C2 YES +TWK ring-3 C3 YES +TWK ring-3 N4 YES +TWK ring-3 N5 YES +TWK ring-3 C13 YES +TWK ring-3 C14 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -225,19 +289,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -TWK InChI InChI 1.03 InChI=1S/C14H9F2N5/c1-21-12(7-3-2-4-9(15)11(7)16)8(5-17)10-13(18)19-6-20-14(10)21/h2-4,6H,1H3,(H2,18,19,20) -TWK InChIKey InChI 1.03 BGLHMMMVKDNVCA-UHFFFAOYSA-N -TWK SMILES_CANONICAL CACTVS 3.385 Cn1c2ncnc(N)c2c(C#N)c1c3cccc(F)c3F -TWK SMILES CACTVS 3.385 Cn1c2ncnc(N)c2c(C#N)c1c3cccc(F)c3F -TWK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cn1c(c(c2c1ncnc2N)C#N)c3cccc(c3F)F -TWK SMILES "OpenEye OEToolkits" 2.0.7 Cn1c(c(c2c1ncnc2N)C#N)c3cccc(c3F)F +TWK InChI InChI 1.03 "InChI=1S/C14H9F2N5/c1-21-12(7-3-2-4-9(15)11(7)16)8(5-17)10-13(18)19-6-20-14(10)21/h2-4,6H,1H3,(H2,18,19,20)" +TWK InChIKey InChI 1.03 BGLHMMMVKDNVCA-UHFFFAOYSA-N +TWK SMILES_CANONICAL CACTVS 3.385 "Cn1c2ncnc(N)c2c(C#N)c1c3cccc(F)c3F" +TWK SMILES CACTVS 3.385 "Cn1c2ncnc(N)c2c(C#N)c1c3cccc(F)c3F" +TWK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c(c(c2c1ncnc2N)C#N)c3cccc(c3F)F" +TWK SMILES "OpenEye OEToolkits" 2.0.7 "Cn1c(c(c2c1ncnc2N)C#N)c3cccc(c3F)F" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -TWK acedrg 243 "dictionary generator" -TWK acedrg_database 11 "data source" -TWK rdkit 2017.03.2 "Chemoinformatics tool" -TWK refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TWK acedrg 326 "dictionary generator" +TWK acedrg_database 12 "data source" +TWK rdkit 2023.03.3 "Chemoinformatics tool" +TWK servalcat 0.4.120 'optimization tool' diff --git a/t/TX6.cif b/t/TX6.cif index e9b6ae974..b4a81aa06 100644 --- a/t/TX6.cif +++ b/t/TX6.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,117 +7,167 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -TX6 TX6 (6aS,7S,10aS)-8-hydroxy-4-methoxy-2,7,10a-trimethyl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile NON-POLYMER 43 22 . -# +TX6 TX6 "(6aS,7S,10aS)-8-hydroxy-4-methoxy-2,7,10a-trimethyl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile" NON-POLYMER 43 22 . + data_comp_TX6 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -TX6 N16 N NSP 0 -26.677 -8.944 13.049 -TX6 C15 C CSP 0 -26.092 -7.996 12.765 -TX6 C2 C CR6 0 -25.347 -6.853 12.382 -TX6 C1 C CH2 0 -25.780 -6.056 11.192 -TX6 C10 C CT 0 -25.342 -4.568 11.249 -TX6 C19 C CH3 0 -26.177 -3.849 12.335 -TX6 C9 C CR66 0 -25.672 -3.816 9.947 -TX6 N11 N NRD6 0 -26.849 -4.073 9.392 -TX6 C12 C CR6 0 -27.186 -3.443 8.259 -TX6 C20 C CH3 0 -28.515 -3.765 7.656 -TX6 N13 N NRD6 0 -26.410 -2.543 7.637 -TX6 C14 C CR6 0 -25.222 -2.239 8.167 -TX6 O21 O O2 0 -24.404 -1.345 7.571 -TX6 C22 C CH3 0 -24.978 -0.247 6.861 -TX6 C8 C CR66 0 -24.801 -2.863 9.351 -TX6 C7 C CH2 0 -23.456 -2.548 9.972 -TX6 C6 C CH2 0 -23.276 -3.085 11.384 -TX6 C5 C CH1 0 -23.796 -4.526 11.483 -TX6 C4 C CH1 0 -23.294 -5.252 12.762 -TX6 C18 C CH3 0 -21.829 -5.682 12.664 -TX6 C3 C CR6 0 -24.143 -6.435 13.170 -TX6 O17 O OH1 0 -23.734 -7.090 14.294 -TX6 H2 H H 0 -25.407 -6.467 10.384 -TX6 H3 H H 0 -26.757 -6.104 11.124 -TX6 H4 H H 0 -25.900 -4.147 13.214 -TX6 H5 H H 0 -27.116 -4.053 12.210 -TX6 H6 H H 0 -26.048 -2.891 12.269 -TX6 H7 H H 0 -28.738 -4.692 7.837 -TX6 H8 H H 0 -28.481 -3.623 6.696 -TX6 H9 H H 0 -29.195 -3.189 8.043 -TX6 H10 H H 0 -25.685 0.154 7.393 -TX6 H11 H H 0 -25.345 -0.563 6.018 -TX6 H12 H H 0 -24.291 0.416 6.684 -TX6 H13 H H 0 -23.334 -1.575 9.993 -TX6 H14 H H 0 -22.748 -2.920 9.404 -TX6 H15 H H 0 -23.755 -2.515 12.019 -TX6 H16 H H 0 -22.327 -3.065 11.620 -TX6 H17 H H 0 -23.415 -5.011 10.712 -TX6 H18 H H 0 -23.343 -4.600 13.500 -TX6 H19 H H 0 -21.771 -6.553 12.240 -TX6 H20 H H 0 -21.447 -5.733 13.554 -TX6 H21 H H 0 -21.331 -5.039 12.139 -TX6 H23 H H 0 -23.398 -6.648 14.952 +TX6 N16 N1 N NSP 0 -26.615 -8.930 13.017 +TX6 C15 C1 C CSP 0 -26.016 -7.998 12.730 +TX6 C2 C2 C CR6 0 -25.273 -6.843 12.373 +TX6 C1 C3 C CH2 0 -25.759 -6.014 11.218 +TX6 C10 C4 C CT 0 -25.329 -4.510 11.288 +TX6 C19 C5 C CH3 0 -26.197 -3.789 12.359 +TX6 C9 C6 C CR66 0 -25.702 -3.751 9.995 +TX6 N11 N2 N N20 0 -26.868 -4.051 9.400 +TX6 C12 C7 C CR6 0 -27.214 -3.400 8.286 +TX6 C20 C8 C CH3 0 -28.516 -3.765 7.647 +TX6 N13 N3 N N20 0 -26.468 -2.446 7.719 +TX6 C14 C9 C CR6 0 -25.299 -2.105 8.274 +TX6 O21 O1 O O 0 -24.518 -1.144 7.727 +TX6 C22 C10 C CH3 0 -24.938 -0.447 6.549 +TX6 C8 C11 C CR66 0 -24.876 -2.740 9.446 +TX6 C7 C12 C CH2 0 -23.549 -2.359 10.070 +TX6 C6 C13 C CH2 0 -23.200 -3.056 11.381 +TX6 C5 C14 C CH1 0 -23.766 -4.498 11.446 +TX6 C4 C15 C CH1 0 -23.183 -5.313 12.639 +TX6 C18 C16 C CH3 0 -21.798 -5.926 12.379 +TX6 C3 C17 C CR6 0 -24.097 -6.405 13.157 +TX6 O17 O2 O OH1 0 -23.864 -7.012 14.344 +TX6 H2 H2 H H 0 -25.419 -6.408 10.386 +TX6 H3 H3 H H 0 -26.738 -6.077 11.180 +TX6 H4 H4 H H 0 -26.005 -4.155 13.235 +TX6 H5 H5 H H 0 -27.138 -3.917 12.160 +TX6 H6 H6 H H 0 -26.000 -2.840 12.360 +TX6 H7 H7 H H 0 -28.702 -4.703 7.800 +TX6 H8 H8 H H 0 -28.467 -3.599 6.693 +TX6 H9 H9 H H 0 -29.226 -3.229 8.030 +TX6 H10 H10 H H 0 -25.052 -1.079 5.820 +TX6 H11 H11 H H 0 -24.264 0.207 6.305 +TX6 H12 H12 H H 0 -25.779 0.006 6.722 +TX6 H13 H13 H H 0 -23.543 -1.388 10.228 +TX6 H14 H14 H H 0 -22.833 -2.544 9.423 +TX6 H15 H15 H H 0 -23.546 -2.533 12.126 +TX6 H16 H16 H H 0 -22.230 -3.081 11.468 +TX6 H17 H17 H H 0 -23.443 -4.940 10.629 +TX6 H18 H18 H H 0 -23.070 -4.682 13.403 +TX6 H19 H19 H H 0 -21.498 -6.400 13.173 +TX6 H20 H20 H H 0 -21.162 -5.221 12.168 +TX6 H21 H21 H H 0 -21.851 -6.547 11.634 +TX6 H23 H23 H H 0 -23.205 -6.691 14.812 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +TX6 N16 N(CC[6]) +TX6 C15 C(C[6]C[6]2)(N) +TX6 C2 C[6](C[6]C[6,6]HH)(C[6]C[6]O)(CN){1|C<3>,1|H<1>,3|C<4>} +TX6 C1 C[6](C[6,6]C[6,6a]C[6,6]C)(C[6]C[6]C)(H)2{1|C<3>,1|H<1>,1|N<2>,1|O<2>,2|C<4>} +TX6 C10 C[6,6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6]2H)(C[6]C[6]HH)(CH3){1|C<2>,2|C<4>,3|C<3>,3|H<1>} +TX6 C19 C(C[6,6]C[6,6a]C[6,6]C[6])(H)3 +TX6 C9 C[6,6a](C[6,6]C[6,6]C[6]C)(C[6,6a]C[6a]C[6])(N[6a]C[6a]){1|C<3>,1|N<2>,1|O<2>,3|C<4>,5|H<1>} +TX6 N11 N[6a](C[6,6a]C[6,6a]C[6,6])(C[6a]N[6a]C){1|C<3>,4|C<4>} +TX6 C12 C[6a](N[6a]C[6,6a])(N[6a]C[6a])(CH3){1|C<3>,1|C<4>,1|O<2>} +TX6 C20 C(C[6a]N[6a]2)(H)3 +TX6 N13 N[6a](C[6a]C[6,6a]O)(C[6a]N[6a]C){1|C<3>,1|C<4>} +TX6 C14 C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a])(OC){1|N<2>,2|H<1>,3|C<4>} +TX6 O21 O(C[6a]C[6,6a]N[6a])(CH3) +TX6 C22 C(OC[6a])(H)3 +TX6 C8 C[6,6a](C[6,6a]C[6,6]N[6a])(C[6a]N[6a]O)(C[6]C[6]HH){1|C<3>,2|H<1>,3|C<4>} +TX6 C7 C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(H)2{1|H<1>,1|O<2>,2|C<4>,2|N<2>} +TX6 C6 C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(H)2{1|H<1>,3|C<3>,3|C<4>} +TX6 C5 C[6,6](C[6,6]C[6,6a]C[6]C)(C[6]C[6]CH)(C[6]C[6]HH)(H){1|N<2>,1|O<2>,2|C<3>,4|H<1>} +TX6 C4 C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(CH3)(H){1|C<2>,1|C<3>,2|H<1>,3|C<4>} +TX6 C18 C(C[6]C[6,6]C[6]H)(H)3 +TX6 C3 C[6](C[6]C[6,6]CH)(C[6]C[6]C)(OH){2|C<4>,3|H<1>} +TX6 O17 O(C[6]C[6]2)(H) +TX6 H2 H(C[6]C[6,6]C[6]H) +TX6 H3 H(C[6]C[6,6]C[6]H) +TX6 H4 H(CC[6,6]HH) +TX6 H5 H(CC[6,6]HH) +TX6 H6 H(CC[6,6]HH) +TX6 H7 H(CC[6a]HH) +TX6 H8 H(CC[6a]HH) +TX6 H9 H(CC[6a]HH) +TX6 H10 H(CHHO) +TX6 H11 H(CHHO) +TX6 H12 H(CHHO) +TX6 H13 H(C[6]C[6,6a]C[6]H) +TX6 H14 H(C[6]C[6,6a]C[6]H) +TX6 H15 H(C[6]C[6,6]C[6]H) +TX6 H16 H(C[6]C[6,6]C[6]H) +TX6 H17 H(C[6,6]C[6,6]C[6]2) +TX6 H18 H(C[6]C[6,6]C[6]C) +TX6 H19 H(CC[6]HH) +TX6 H20 H(CC[6]HH) +TX6 H21 H(CC[6]HH) +TX6 H23 H(OC[6]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -TX6 O21 C22 SINGLE n 1.425 0.0118 1.425 0.0118 -TX6 C14 O21 SINGLE n 1.345 0.0115 1.345 0.0115 -TX6 N13 C14 DOUBLE y 1.325 0.0125 1.325 0.0125 -TX6 C12 N13 SINGLE y 1.335 0.0101 1.335 0.0101 -TX6 C12 C20 SINGLE n 1.494 0.0100 1.494 0.0100 -TX6 C14 C8 SINGLE y 1.395 0.0127 1.395 0.0127 -TX6 N11 C12 DOUBLE y 1.335 0.0100 1.335 0.0100 -TX6 C8 C7 SINGLE n 1.510 0.0100 1.510 0.0100 -TX6 C9 C8 DOUBLE y 1.414 0.0130 1.414 0.0130 -TX6 C9 N11 SINGLE y 1.321 0.0116 1.321 0.0116 -TX6 C7 C6 SINGLE n 1.519 0.0101 1.519 0.0101 -TX6 C10 C9 SINGLE n 1.532 0.0114 1.532 0.0114 -TX6 C1 C10 SINGLE n 1.541 0.0155 1.541 0.0155 -TX6 C2 C1 SINGLE n 1.495 0.0103 1.495 0.0103 -TX6 C10 C5 SINGLE n 1.555 0.0100 1.555 0.0100 -TX6 C10 C19 SINGLE n 1.543 0.0100 1.543 0.0100 -TX6 C6 C5 SINGLE n 1.529 0.0100 1.529 0.0100 -TX6 C5 C4 SINGLE n 1.545 0.0119 1.545 0.0119 -TX6 C15 C2 SINGLE n 1.417 0.0100 1.417 0.0100 -TX6 C2 C3 DOUBLE n 1.499 0.0152 1.499 0.0152 -TX6 N16 C15 TRIPLE n 1.149 0.0200 1.149 0.0200 -TX6 C4 C18 SINGLE n 1.528 0.0100 1.528 0.0100 -TX6 C4 C3 SINGLE n 1.508 0.0100 1.508 0.0100 -TX6 C3 O17 SINGLE n 1.362 0.0200 1.362 0.0200 -TX6 C1 H2 SINGLE n 1.089 0.0100 0.980 0.0165 -TX6 C1 H3 SINGLE n 1.089 0.0100 0.980 0.0165 -TX6 C19 H4 SINGLE n 1.089 0.0100 0.969 0.0135 -TX6 C19 H5 SINGLE n 1.089 0.0100 0.969 0.0135 -TX6 C19 H6 SINGLE n 1.089 0.0100 0.969 0.0135 -TX6 C20 H7 SINGLE n 1.089 0.0100 0.971 0.0138 -TX6 C20 H8 SINGLE n 1.089 0.0100 0.971 0.0138 -TX6 C20 H9 SINGLE n 1.089 0.0100 0.971 0.0138 -TX6 C22 H10 SINGLE n 1.089 0.0100 0.971 0.0157 -TX6 C22 H11 SINGLE n 1.089 0.0100 0.971 0.0157 -TX6 C22 H12 SINGLE n 1.089 0.0100 0.971 0.0157 -TX6 C7 H13 SINGLE n 1.089 0.0100 0.981 0.0200 -TX6 C7 H14 SINGLE n 1.089 0.0100 0.981 0.0200 -TX6 C6 H15 SINGLE n 1.089 0.0100 0.979 0.0114 -TX6 C6 H16 SINGLE n 1.089 0.0100 0.979 0.0114 -TX6 C5 H17 SINGLE n 1.089 0.0100 0.987 0.0159 -TX6 C4 H18 SINGLE n 1.089 0.0100 0.986 0.0129 -TX6 C18 H19 SINGLE n 1.089 0.0100 0.970 0.0158 -TX6 C18 H20 SINGLE n 1.089 0.0100 0.970 0.0158 -TX6 C18 H21 SINGLE n 1.089 0.0100 0.970 0.0158 -TX6 O17 H23 SINGLE n 0.966 0.0059 0.861 0.0200 +TX6 O21 C22 SINGLE n 1.424 0.0143 1.424 0.0143 +TX6 C14 O21 SINGLE n 1.345 0.0122 1.345 0.0122 +TX6 N13 C14 DOUBLE y 1.331 0.0149 1.331 0.0149 +TX6 C12 N13 SINGLE y 1.336 0.0124 1.336 0.0124 +TX6 C12 C20 SINGLE n 1.495 0.0100 1.495 0.0100 +TX6 C14 C8 SINGLE y 1.397 0.0200 1.397 0.0200 +TX6 N11 C12 DOUBLE y 1.335 0.0121 1.335 0.0121 +TX6 C8 C7 SINGLE n 1.512 0.0100 1.512 0.0100 +TX6 C9 C8 DOUBLE y 1.413 0.0151 1.413 0.0151 +TX6 C9 N11 SINGLE y 1.338 0.0136 1.338 0.0136 +TX6 C7 C6 SINGLE n 1.519 0.0103 1.519 0.0103 +TX6 C10 C9 SINGLE n 1.532 0.0113 1.532 0.0113 +TX6 C1 C10 SINGLE n 1.553 0.0100 1.553 0.0100 +TX6 C2 C1 SINGLE n 1.496 0.0126 1.496 0.0126 +TX6 C10 C5 SINGLE n 1.549 0.0100 1.549 0.0100 +TX6 C10 C19 SINGLE n 1.541 0.0100 1.541 0.0100 +TX6 C6 C5 SINGLE n 1.535 0.0100 1.535 0.0100 +TX6 C5 C4 SINGLE n 1.537 0.0100 1.537 0.0100 +TX6 C15 C2 SINGLE n 1.418 0.0102 1.418 0.0102 +TX6 C2 C3 DOUBLE n 1.464 0.0200 1.464 0.0200 +TX6 N16 C15 TRIPLE n 1.144 0.0144 1.144 0.0144 +TX6 C4 C18 SINGLE n 1.530 0.0100 1.530 0.0100 +TX6 C4 C3 SINGLE n 1.505 0.0100 1.505 0.0100 +TX6 C3 O17 SINGLE n 1.329 0.0200 1.329 0.0200 +TX6 C1 H2 SINGLE n 1.092 0.0100 0.980 0.0174 +TX6 C1 H3 SINGLE n 1.092 0.0100 0.980 0.0174 +TX6 C19 H4 SINGLE n 1.092 0.0100 0.969 0.0146 +TX6 C19 H5 SINGLE n 1.092 0.0100 0.969 0.0146 +TX6 C19 H6 SINGLE n 1.092 0.0100 0.969 0.0146 +TX6 C20 H7 SINGLE n 1.092 0.0100 0.969 0.0178 +TX6 C20 H8 SINGLE n 1.092 0.0100 0.969 0.0178 +TX6 C20 H9 SINGLE n 1.092 0.0100 0.969 0.0178 +TX6 C22 H10 SINGLE n 1.092 0.0100 0.971 0.0159 +TX6 C22 H11 SINGLE n 1.092 0.0100 0.971 0.0159 +TX6 C22 H12 SINGLE n 1.092 0.0100 0.971 0.0159 +TX6 C7 H13 SINGLE n 1.092 0.0100 0.983 0.0200 +TX6 C7 H14 SINGLE n 1.092 0.0100 0.983 0.0200 +TX6 C6 H15 SINGLE n 1.092 0.0100 0.974 0.0100 +TX6 C6 H16 SINGLE n 1.092 0.0100 0.974 0.0100 +TX6 C5 H17 SINGLE n 1.092 0.0100 0.982 0.0100 +TX6 C4 H18 SINGLE n 1.092 0.0100 0.997 0.0100 +TX6 C18 H19 SINGLE n 1.092 0.0100 0.972 0.0143 +TX6 C18 H20 SINGLE n 1.092 0.0100 0.972 0.0143 +TX6 C18 H21 SINGLE n 1.092 0.0100 0.972 0.0143 +TX6 O17 H23 SINGLE n 0.966 0.0059 0.867 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -126,89 +175,90 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -TX6 C2 C15 N16 177.512 1.74 -TX6 C1 C2 C15 119.093 2.34 -TX6 C1 C2 C3 121.131 3.00 -TX6 C15 C2 C3 119.789 2.38 -TX6 C10 C1 C2 112.233 2.39 -TX6 C10 C1 H2 109.137 1.50 -TX6 C10 C1 H3 109.137 1.50 -TX6 C2 C1 H2 108.921 1.50 -TX6 C2 C1 H3 108.921 1.50 -TX6 H2 C1 H3 107.740 1.50 -TX6 C9 C10 C1 111.854 2.41 -TX6 C9 C10 C5 109.704 1.95 -TX6 C9 C10 C19 108.222 2.93 -TX6 C1 C10 C5 110.815 2.54 -TX6 C1 C10 C19 109.315 1.50 -TX6 C5 C10 C19 114.456 1.67 -TX6 C10 C19 H4 109.558 1.50 -TX6 C10 C19 H5 109.558 1.50 -TX6 C10 C19 H6 109.558 1.50 -TX6 H4 C19 H5 109.385 1.50 -TX6 H4 C19 H6 109.385 1.50 -TX6 H5 C19 H6 109.385 1.50 -TX6 C8 C9 N11 121.258 1.50 -TX6 C8 C9 C10 122.678 1.85 -TX6 N11 C9 C10 116.064 1.50 -TX6 C12 N11 C9 118.780 1.50 -TX6 N13 C12 C20 118.578 1.50 -TX6 N13 C12 N11 123.062 2.34 -TX6 C20 C12 N11 118.360 2.04 -TX6 C12 C20 H7 109.546 1.50 -TX6 C12 C20 H8 109.546 1.50 -TX6 C12 C20 H9 109.546 1.50 -TX6 H7 C20 H8 109.397 1.50 -TX6 H7 C20 H9 109.397 1.50 -TX6 H8 C20 H9 109.397 1.50 -TX6 C14 N13 C12 117.289 1.50 -TX6 O21 C14 N13 120.628 2.59 -TX6 O21 C14 C8 119.066 2.42 -TX6 N13 C14 C8 120.306 1.50 -TX6 C22 O21 C14 117.477 1.50 -TX6 O21 C22 H10 109.424 1.50 -TX6 O21 C22 H11 109.424 1.50 -TX6 O21 C22 H12 109.424 1.50 -TX6 H10 C22 H11 109.509 1.50 -TX6 H10 C22 H12 109.509 1.50 -TX6 H11 C22 H12 109.509 1.50 -TX6 C14 C8 C7 120.721 2.12 -TX6 C14 C8 C9 119.305 1.50 -TX6 C7 C8 C9 119.974 1.98 -TX6 C8 C7 C6 113.518 1.50 -TX6 C8 C7 H13 109.223 1.50 -TX6 C8 C7 H14 109.223 1.50 -TX6 C6 C7 H13 108.879 1.50 -TX6 C6 C7 H14 108.879 1.50 -TX6 H13 C7 H14 107.700 1.74 -TX6 C7 C6 C5 109.779 1.50 -TX6 C7 C6 H15 109.584 1.50 -TX6 C7 C6 H16 109.584 1.50 -TX6 C5 C6 H15 109.132 1.50 -TX6 C5 C6 H16 109.132 1.50 -TX6 H15 C6 H16 108.140 1.50 -TX6 C10 C5 C6 110.041 1.50 -TX6 C10 C5 C4 110.815 2.54 -TX6 C10 C5 H17 104.806 1.50 -TX6 C6 C5 C4 112.095 1.50 -TX6 C6 C5 H17 106.468 1.50 -TX6 C4 C5 H17 107.185 1.50 -TX6 C5 C4 C18 113.330 1.88 -TX6 C5 C4 C3 112.233 2.39 -TX6 C5 C4 H18 107.407 1.50 -TX6 C18 C4 C3 110.595 1.50 -TX6 C18 C4 H18 106.795 1.50 -TX6 C3 C4 H18 107.412 1.77 -TX6 C4 C18 H19 109.479 1.50 -TX6 C4 C18 H20 109.479 1.50 -TX6 C4 C18 H21 109.479 1.50 -TX6 H19 C18 H20 109.350 1.50 -TX6 H19 C18 H21 109.350 1.50 -TX6 H20 C18 H21 109.350 1.50 -TX6 C2 C3 C4 123.268 3.00 -TX6 C2 C3 O17 122.591 3.00 -TX6 C4 C3 O17 114.141 3.00 -TX6 C3 O17 H23 120.000 3.00 +TX6 C2 C15 N16 180.000 3.00 +TX6 C1 C2 C15 118.973 3.00 +TX6 C1 C2 C3 120.325 1.50 +TX6 C15 C2 C3 120.702 3.00 +TX6 C10 C1 C2 112.312 3.00 +TX6 C10 C1 H2 109.300 1.50 +TX6 C10 C1 H3 109.300 1.50 +TX6 C2 C1 H2 108.888 1.50 +TX6 C2 C1 H3 108.888 1.50 +TX6 H2 C1 H3 107.762 2.19 +TX6 C9 C10 C1 112.210 3.00 +TX6 C9 C10 C5 109.893 3.00 +TX6 C9 C10 C19 107.843 3.00 +TX6 C1 C10 C5 107.000 1.50 +TX6 C1 C10 C19 109.458 1.57 +TX6 C5 C10 C19 114.298 2.83 +TX6 C10 C19 H4 109.527 1.50 +TX6 C10 C19 H5 109.527 1.50 +TX6 C10 C19 H6 109.527 1.50 +TX6 H4 C19 H5 109.408 1.50 +TX6 H4 C19 H6 109.408 1.50 +TX6 H5 C19 H6 109.408 1.50 +TX6 C8 C9 N11 121.315 1.50 +TX6 C8 C9 C10 122.635 3.00 +TX6 N11 C9 C10 116.050 1.78 +TX6 C12 N11 C9 118.860 2.03 +TX6 N13 C12 C20 118.732 1.50 +TX6 N13 C12 N11 122.982 3.00 +TX6 C20 C12 N11 118.285 3.00 +TX6 C12 C20 H7 109.511 1.50 +TX6 C12 C20 H8 109.511 1.50 +TX6 C12 C20 H9 109.511 1.50 +TX6 H7 C20 H8 109.432 2.61 +TX6 H7 C20 H9 109.432 2.61 +TX6 H8 C20 H9 109.432 2.61 +TX6 C14 N13 C12 117.087 2.90 +TX6 O21 C14 N13 118.727 1.50 +TX6 O21 C14 C8 120.906 3.00 +TX6 N13 C14 C8 120.368 2.73 +TX6 C22 O21 C14 117.387 1.50 +TX6 O21 C22 H10 109.430 1.50 +TX6 O21 C22 H11 109.430 1.50 +TX6 O21 C22 H12 109.430 1.50 +TX6 H10 C22 H11 109.501 1.55 +TX6 H10 C22 H12 109.501 1.55 +TX6 H11 C22 H12 109.501 1.55 +TX6 C14 C8 C7 120.503 3.00 +TX6 C14 C8 C9 119.388 2.55 +TX6 C7 C8 C9 120.108 2.07 +TX6 C8 C7 C6 113.537 1.50 +TX6 C8 C7 H13 109.215 1.50 +TX6 C8 C7 H14 109.215 1.50 +TX6 C6 C7 H13 108.864 1.50 +TX6 C6 C7 H14 108.864 1.50 +TX6 H13 C7 H14 107.709 2.13 +TX6 C7 C6 C5 110.012 1.50 +TX6 C7 C6 H15 109.567 1.50 +TX6 C7 C6 H16 109.567 1.50 +TX6 C5 C6 H15 109.656 1.50 +TX6 C5 C6 H16 109.656 1.50 +TX6 H15 C6 H16 108.169 1.50 +TX6 C10 C5 C6 110.179 1.50 +TX6 C10 C5 C4 110.849 3.00 +TX6 C10 C5 H17 104.936 1.50 +TX6 C6 C5 C4 111.814 1.50 +TX6 C6 C5 H17 106.349 1.50 +TX6 C4 C5 H17 107.274 1.50 +TX6 C5 C4 C18 113.566 3.00 +TX6 C5 C4 C3 112.312 3.00 +TX6 C5 C4 H18 107.198 1.50 +TX6 C18 C4 C3 110.956 3.00 +TX6 C18 C4 H18 106.681 1.60 +TX6 C3 C4 H18 107.292 2.45 +TX6 C4 C18 H19 109.480 1.50 +TX6 C4 C18 H20 109.480 1.50 +TX6 C4 C18 H21 109.480 1.50 +TX6 H19 C18 H20 109.405 1.50 +TX6 H19 C18 H21 109.405 1.50 +TX6 H20 C18 H21 109.405 1.50 +TX6 C2 C3 C4 122.880 3.00 +TX6 C2 C3 O17 122.128 3.00 +TX6 C4 C3 O17 114.992 3.00 +TX6 C3 O17 H23 109.450 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -219,29 +269,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -TX6 const_10 O21 C14 N13 C12 180.000 10.0 2 -TX6 sp2_sp2_1 N13 C14 O21 C22 180.000 5.0 2 -TX6 const_sp2_sp2_8 O21 C14 C8 C7 0.000 5.0 2 -TX6 sp3_sp3_47 H10 C22 O21 C14 -60.000 10.0 3 -TX6 sp2_sp3_22 C14 C8 C7 C6 180.000 10.0 6 -TX6 sp3_sp3_28 C5 C6 C7 C8 -60.000 10.0 3 -TX6 sp3_sp3_37 C10 C5 C6 C7 60.000 10.0 3 -TX6 sp3_sp3_22 C18 C4 C5 C10 180.000 10.0 3 -TX6 sp3_sp3_59 H19 C18 C4 C5 180.000 10.0 3 -TX6 sp2_sp3_11 O17 C3 C4 C18 -60.000 10.0 6 -TX6 other_tor_1 N16 C15 C2 C1 90.000 10.0 1 -TX6 sp2_sp2_7 C2 C3 O17 H23 180.000 5.0 2 -TX6 sp2_sp2_6 C15 C2 C3 O17 0.000 5.0 2 -TX6 sp2_sp3_4 C15 C2 C1 C10 180.000 10.0 6 -TX6 sp3_sp3_3 C2 C1 C10 C19 180.000 10.0 3 -TX6 sp3_sp3_16 C19 C10 C5 C6 180.000 10.0 3 -TX6 sp3_sp3_50 C9 C10 C19 H4 180.000 10.0 3 -TX6 sp2_sp3_15 C8 C9 C10 C19 -120.000 10.0 6 -TX6 const_sp2_sp2_1 C14 C8 C9 N11 0.000 5.0 2 -TX6 const_15 C8 C9 N11 C12 0.000 10.0 2 -TX6 const_14 C20 C12 N11 C9 180.000 10.0 2 -TX6 const_12 C20 C12 N13 C14 180.000 10.0 2 -TX6 sp2_sp3_25 N13 C12 C20 H7 150.000 10.0 6 +TX6 const_0 O21 C14 N13 C12 180.000 0.0 1 +TX6 sp2_sp2_1 N13 C14 O21 C22 180.000 5.0 2 +TX6 const_1 O21 C14 C8 C7 0.000 0.0 1 +TX6 sp2_sp3_1 H10 C22 O21 C14 -60.000 20.0 3 +TX6 sp2_sp3_2 C14 C8 C7 C6 180.000 20.0 6 +TX6 sp3_sp3_1 C5 C6 C7 C8 -60.000 10.0 3 +TX6 sp3_sp3_2 C10 C5 C6 C7 60.000 10.0 3 +TX6 sp3_sp3_3 C18 C4 C5 C10 180.000 10.0 3 +TX6 sp3_sp3_4 H19 C18 C4 C5 180.000 10.0 3 +TX6 sp2_sp3_3 O17 C3 C4 C18 -60.000 20.0 6 +TX6 sp2_sp2_2 C2 C3 O17 H23 180.000 5.0 2 +TX6 sp2_sp2_3 C15 C2 C3 O17 0.000 5.0 1 +TX6 sp2_sp3_4 C15 C2 C1 C10 180.000 20.0 6 +TX6 sp3_sp3_5 C2 C1 C10 C19 180.000 10.0 3 +TX6 sp3_sp3_6 C19 C10 C5 C6 180.000 10.0 3 +TX6 sp3_sp3_7 C9 C10 C19 H4 180.000 10.0 3 +TX6 sp2_sp3_5 C8 C9 C10 C19 -120.000 20.0 6 +TX6 const_2 C14 C8 C9 N11 0.000 0.0 1 +TX6 const_3 C8 C9 N11 C12 0.000 0.0 1 +TX6 const_4 C20 C12 N11 C9 180.000 0.0 1 +TX6 const_5 C20 C12 N13 C14 180.000 0.0 1 +TX6 sp2_sp3_6 N13 C12 C20 H7 150.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -250,51 +300,78 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -TX6 chir_1 C10 C9 C5 C1 positive -TX6 chir_2 C5 C10 C4 C6 positive -TX6 chir_3 C4 C3 C5 C18 positive +TX6 chir_1 C10 C9 C5 C1 positive +TX6 chir_2 C5 C10 C4 C6 positive +TX6 chir_3 C4 C3 C5 C18 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -TX6 plan-1 C10 0.020 -TX6 plan-1 C12 0.020 -TX6 plan-1 C14 0.020 -TX6 plan-1 C20 0.020 -TX6 plan-1 C7 0.020 -TX6 plan-1 C8 0.020 -TX6 plan-1 C9 0.020 -TX6 plan-1 N11 0.020 -TX6 plan-1 N13 0.020 -TX6 plan-1 O21 0.020 -TX6 plan-2 C1 0.020 -TX6 plan-2 C15 0.020 -TX6 plan-2 C2 0.020 -TX6 plan-2 C3 0.020 -TX6 plan-3 C2 0.020 -TX6 plan-3 C3 0.020 -TX6 plan-3 C4 0.020 -TX6 plan-3 O17 0.020 +TX6 plan-1 C10 0.020 +TX6 plan-1 C12 0.020 +TX6 plan-1 C14 0.020 +TX6 plan-1 C20 0.020 +TX6 plan-1 C7 0.020 +TX6 plan-1 C8 0.020 +TX6 plan-1 C9 0.020 +TX6 plan-1 N11 0.020 +TX6 plan-1 N13 0.020 +TX6 plan-1 O21 0.020 +TX6 plan-2 C1 0.020 +TX6 plan-2 C15 0.020 +TX6 plan-2 C2 0.020 +TX6 plan-2 C3 0.020 +TX6 plan-3 C2 0.020 +TX6 plan-3 C3 0.020 +TX6 plan-3 C4 0.020 +TX6 plan-3 O17 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +TX6 ring-1 C9 YES +TX6 ring-1 N11 YES +TX6 ring-1 C12 YES +TX6 ring-1 N13 YES +TX6 ring-1 C14 YES +TX6 ring-1 C8 YES +TX6 ring-2 C10 NO +TX6 ring-2 C9 NO +TX6 ring-2 C8 NO +TX6 ring-2 C7 NO +TX6 ring-2 C6 NO +TX6 ring-2 C5 NO +TX6 ring-3 C2 NO +TX6 ring-3 C1 NO +TX6 ring-3 C10 NO +TX6 ring-3 C5 NO +TX6 ring-3 C4 NO +TX6 ring-3 C3 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -TX6 SMILES ACDLabs 12.01 N#CC1=C(C(C3C(C1)(C)c2nc(C)nc(c2CC3)OC)C)O -TX6 InChI InChI 1.03 InChI=1S/C17H21N3O2/c1-9-13-6-5-12-15(19-10(2)20-16(12)22-4)17(13,3)7-11(8-18)14(9)21/h9,13,21H,5-7H2,1-4H3/t9-,13-,17-/m0/s1 -TX6 InChIKey InChI 1.03 LBBXSDQROZEAQX-YHYSRRTLSA-N -TX6 SMILES_CANONICAL CACTVS 3.385 COc1nc(C)nc2c1CC[C@H]3[C@H](C)C(=C(C[C@]23C)C#N)O -TX6 SMILES CACTVS 3.385 COc1nc(C)nc2c1CC[CH]3[CH](C)C(=C(C[C]23C)C#N)O -TX6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 Cc1nc2c(c(n1)OC)CC[C@@H]3[C@@]2(CC(=C([C@H]3C)O)C#N)C -TX6 SMILES "OpenEye OEToolkits" 1.9.2 Cc1nc2c(c(n1)OC)CCC3C2(CC(=C(C3C)O)C#N)C +TX6 SMILES ACDLabs 12.01 "N#CC1=C(C(C3C(C1)(C)c2nc(C)nc(c2CC3)OC)C)O" +TX6 InChI InChI 1.03 "InChI=1S/C17H21N3O2/c1-9-13-6-5-12-15(19-10(2)20-16(12)22-4)17(13,3)7-11(8-18)14(9)21/h9,13,21H,5-7H2,1-4H3/t9-,13-,17-/m0/s1" +TX6 InChIKey InChI 1.03 LBBXSDQROZEAQX-YHYSRRTLSA-N +TX6 SMILES_CANONICAL CACTVS 3.385 "COc1nc(C)nc2c1CC[C@H]3[C@H](C)C(=C(C[C@]23C)C#N)O" +TX6 SMILES CACTVS 3.385 "COc1nc(C)nc2c1CC[CH]3[CH](C)C(=C(C[C]23C)C#N)O" +TX6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1nc2c(c(n1)OC)CC[C@@H]3[C@@]2(CC(=C([C@H]3C)O)C#N)C" +TX6 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1nc2c(c(n1)OC)CCC3C2(CC(=C(C3C)O)C#N)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -TX6 acedrg 243 "dictionary generator" -TX6 acedrg_database 11 "data source" -TX6 rdkit 2017.03.2 "Chemoinformatics tool" -TX6 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TX6 acedrg 326 "dictionary generator" +TX6 acedrg_database 12 "data source" +TX6 rdkit 2023.03.3 "Chemoinformatics tool" +TX6 servalcat 0.4.120 'optimization tool' diff --git a/t/TXM.cif b/t/TXM.cif index 287efbd19..dd1b0c4f9 100644 --- a/t/TXM.cif +++ b/t/TXM.cif @@ -13,107 +13,154 @@ data_comp_TXM loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -TXM C13 C CR16 0 3.536 9.107 -13.060 -TXM C15 C CH3 0 2.226 10.313 -14.843 -TXM C17 C CR56 0 1.423 7.389 -12.549 -TXM C20 C CR5 0 0.239 2.510 -8.761 -TXM C21 C CR15 0 0.761 1.929 -7.611 -TXM C22 C CR15 0 -0.003 0.789 -7.191 -TXM C01 C CH3 0 -2.204 4.395 -13.831 -TXM C02 C CH1 0 -0.806 4.927 -13.529 -TXM C03 C CH3 0 -0.111 5.391 -14.807 -TXM C04 C CH1 0 -0.830 6.000 -12.415 -TXM C05 C C 0 -1.699 7.265 -12.625 -TXM O06 O O 0 -2.204 7.474 -13.743 -TXM O07 O OC -1 -1.838 8.008 -11.637 -TXM C08 C CR5 0 0.590 6.345 -12.009 -TXM C09 C CR5 0 1.343 5.689 -11.020 -TXM O10 O O2 0 2.588 6.277 -10.928 -TXM C11 C CR56 0 2.627 7.299 -11.853 -TXM C12 C CR16 0 3.706 8.134 -12.074 -TXM C14 C CR6 0 2.345 9.240 -13.791 -TXM C16 C CR16 0 1.284 8.377 -13.535 -TXM C18 C CSP 0 1.011 4.591 -10.175 -TXM C19 C CSP 0 0.682 3.643 -9.503 -TXM C23 C CR15 0 -1.052 0.557 -8.024 -TXM S24 S S2 0 -1.109 1.673 -9.262 -TXM H131 H H 0 4.242 9.693 -13.241 -TXM H151 H H 0 2.780 11.072 -14.597 -TXM H152 H H 0 1.300 10.599 -14.913 -TXM H153 H H 0 2.521 9.963 -15.699 -TXM H211 H H 0 1.527 2.250 -7.163 -TXM H221 H H 0 0.202 0.270 -6.432 -TXM H012 H H 0 -2.739 4.396 -13.018 -TXM H013 H H 0 -2.137 3.486 -14.171 -TXM H011 H H 0 -2.632 4.958 -14.499 -TXM H021 H H 0 -0.284 4.169 -13.181 -TXM H032 H H 0 -0.205 6.352 -14.909 -TXM H033 H H 0 -0.506 4.946 -15.577 -TXM H031 H H 0 0.835 5.167 -14.758 -TXM H041 H H 0 -1.246 5.562 -11.627 -TXM H121 H H 0 4.512 8.050 -11.585 -TXM H161 H H 0 0.480 8.460 -14.022 -TXM H231 H H 0 -1.693 -0.130 -7.956 +TXM C13 C1 C CR16 0 -3.375 3.084 -1.575 +TXM C15 C2 C CH3 0 -5.001 2.942 0.345 +TXM C17 C3 C CR56 0 -1.777 1.116 -0.483 +TXM C20 C4 C CR5 0 3.564 -1.763 -2.071 +TXM C21 C5 C CR15 0 4.349 -1.819 -3.207 +TXM C22 C6 C CR15 0 5.483 -2.681 -3.058 +TXM C01 C7 C CH3 0 0.550 -1.462 3.148 +TXM C02 C8 C CH1 0 0.584 -0.559 1.895 +TXM C03 C9 C CH3 0 0.814 0.911 2.308 +TXM C04 C10 C CH1 0 -0.656 -0.747 0.974 +TXM C05 C11 C C 0 -0.853 -2.196 0.452 +TXM O06 O1 O O 0 -2.004 -2.684 0.542 +TXM O07 O2 O OC -1 0.139 -2.794 -0.028 +TXM C08 C12 C CR5 0 -0.732 0.159 -0.236 +TXM C09 C13 C CR5 0 0.151 0.262 -1.311 +TXM O10 O3 O O 0 -0.294 1.229 -2.209 +TXM C11 C14 C CR56 0 -1.462 1.733 -1.688 +TXM C12 C15 C CR16 0 -2.232 2.719 -2.269 +TXM C14 C16 C CR6 0 -3.739 2.501 -0.359 +TXM C16 C17 C CR16 0 -2.937 1.511 0.184 +TXM C18 C18 C CSP 0 1.356 -0.425 -1.609 +TXM C19 C19 C CSP 0 2.373 -1.031 -1.833 +TXM C23 C20 C CR15 0 5.543 -3.262 -1.829 +TXM S24 S1 S S2 0 4.238 -2.772 -0.853 +TXM H131 H131 H H 0 -3.926 3.752 -1.935 +TXM H151 H151 H H 0 -5.180 3.877 0.145 +TXM H152 H152 H H 0 -4.896 2.837 1.306 +TXM H153 H153 H H 0 -5.749 2.400 0.043 +TXM H211 H211 H H 0 4.152 -1.339 -3.986 +TXM H221 H221 H H 0 6.117 -2.831 -3.734 +TXM H012 H012 H H 0 0.512 -2.396 2.882 +TXM H013 H013 H H 0 -0.233 -1.250 3.685 +TXM H011 H011 H H 0 1.353 -1.317 3.679 +TXM H021 H021 H H 0 1.380 -0.832 1.374 +TXM H032 H032 H H 0 1.595 0.970 2.886 +TXM H033 H033 H H 0 0.035 1.246 2.785 +TXM H031 H031 H H 0 0.968 1.456 1.518 +TXM H041 H041 H H 0 -1.455 -0.559 1.528 +TXM H121 H121 H H 0 -1.994 3.123 -3.089 +TXM H161 H161 H H 0 -3.171 1.108 1.004 +TXM H231 H231 H H 0 6.193 -3.837 -1.560 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +TXM C13 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|O<2>} +TXM C15 C(C[6a]C[6a]2)(H)3 +TXM C17 C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|C<4>,1|H<1>} +TXM C20 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){2|H<1>} +TXM C21 C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>} +TXM C22 C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<2>} +TXM C01 C(CCCH)(H)3 +TXM C02 C(CC[5a]CH)(CH3)2(H) +TXM C03 C(CCCH)(H)3 +TXM C04 C(C[5a]C[5a,6a]C[5a])(CCCH)(COO)(H) +TXM C05 C(CC[5a]CH)(O)2 +TXM O06 O(CCO) +TXM O07 O(CCO) +TXM C08 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCCH){1|H<1>,2|C<3>} +TXM C09 C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CC){2|C<3>} +TXM O10 O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>} +TXM C11 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>,2|H<1>} +TXM C12 C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|C<4>,3|C<3>} +TXM C14 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CH3){1|H<1>,2|C<3>} +TXM C16 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +TXM C18 C(C[5a]C[5a]O[5a])(CC[5a]) +TXM C19 C(C[5a]C[5a]S[5a])(CC[5a]) +TXM C23 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<2>,1|H<1>} +TXM S24 S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>} +TXM H131 H(C[6a]C[6a]2) +TXM H151 H(CC[6a]HH) +TXM H152 H(CC[6a]HH) +TXM H153 H(CC[6a]HH) +TXM H211 H(C[5a]C[5a]2) +TXM H221 H(C[5a]C[5a]2) +TXM H012 H(CCHH) +TXM H013 H(CCHH) +TXM H011 H(CCHH) +TXM H021 H(CC3) +TXM H032 H(CCHH) +TXM H033 H(CCHH) +TXM H031 H(CCHH) +TXM H041 H(CC[5a]CC) +TXM H121 H(C[6a]C[5a,6a]C[6a]) +TXM H161 H(C[6a]C[5a,6a]C[6a]) +TXM H231 H(C[5a]C[5a]S[5a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -TXM C15 C14 SINGLE n 1.508 0.0100 1.508 0.0100 -TXM C02 C03 SINGLE n 1.523 0.0100 1.523 0.0100 -TXM C14 C16 SINGLE y 1.386 0.0100 1.386 0.0100 -TXM C13 C14 DOUBLE y 1.388 0.0200 1.388 0.0200 -TXM C17 C16 DOUBLE y 1.398 0.0105 1.398 0.0105 -TXM C01 C02 SINGLE n 1.523 0.0100 1.523 0.0100 -TXM C02 C04 SINGLE n 1.539 0.0100 1.539 0.0100 -TXM C05 O06 DOUBLE n 1.244 0.0200 1.244 0.0200 -TXM C13 C12 SINGLE y 1.386 0.0171 1.386 0.0171 -TXM C17 C08 SINGLE y 1.439 0.0100 1.439 0.0100 -TXM C17 C11 SINGLE y 1.392 0.0100 1.392 0.0100 -TXM C04 C05 SINGLE n 1.536 0.0146 1.536 0.0146 -TXM C05 O07 SINGLE n 1.244 0.0200 1.244 0.0200 -TXM C04 C08 SINGLE n 1.511 0.0100 1.511 0.0100 -TXM C11 C12 DOUBLE y 1.380 0.0100 1.380 0.0100 -TXM C08 C09 DOUBLE y 1.404 0.0200 1.404 0.0200 -TXM O10 C11 SINGLE y 1.378 0.0100 1.378 0.0100 -TXM C09 O10 SINGLE y 1.373 0.0171 1.373 0.0171 -TXM C09 C18 SINGLE n 1.425 0.0114 1.425 0.0114 -TXM C18 C19 TRIPLE n 1.208 0.0200 1.208 0.0200 -TXM C20 C19 SINGLE n 1.425 0.0114 1.425 0.0114 -TXM C20 S24 SINGLE y 1.695 0.0200 1.695 0.0200 -TXM C20 C21 DOUBLE y 1.385 0.0125 1.385 0.0125 -TXM C23 S24 SINGLE y 1.695 0.0200 1.695 0.0200 -TXM C21 C22 SINGLE y 1.396 0.0200 1.396 0.0200 -TXM C22 C23 DOUBLE y 1.343 0.0200 1.343 0.0200 -TXM C13 H131 SINGLE n 1.082 0.0130 0.935 0.0103 -TXM C15 H151 SINGLE n 1.089 0.0100 0.971 0.0135 -TXM C15 H152 SINGLE n 1.089 0.0100 0.971 0.0135 -TXM C15 H153 SINGLE n 1.089 0.0100 0.971 0.0135 -TXM C21 H211 SINGLE n 1.082 0.0130 0.944 0.0130 -TXM C22 H221 SINGLE n 1.082 0.0130 0.942 0.0153 -TXM C01 H012 SINGLE n 1.089 0.0100 0.973 0.0146 -TXM C01 H013 SINGLE n 1.089 0.0100 0.973 0.0146 -TXM C01 H011 SINGLE n 1.089 0.0100 0.973 0.0146 -TXM C02 H021 SINGLE n 1.089 0.0100 0.984 0.0137 -TXM C03 H032 SINGLE n 1.089 0.0100 0.973 0.0146 -TXM C03 H033 SINGLE n 1.089 0.0100 0.973 0.0146 -TXM C03 H031 SINGLE n 1.089 0.0100 0.973 0.0146 -TXM C04 H041 SINGLE n 1.089 0.0100 0.994 0.0104 -TXM C12 H121 SINGLE n 1.082 0.0130 0.946 0.0100 -TXM C16 H161 SINGLE n 1.082 0.0130 0.944 0.0100 -TXM C23 H231 SINGLE n 1.082 0.0130 0.942 0.0200 +TXM C15 C14 SINGLE n 1.509 0.0100 1.509 0.0100 +TXM C02 C03 SINGLE n 1.522 0.0165 1.522 0.0165 +TXM C14 C16 SINGLE y 1.384 0.0100 1.384 0.0100 +TXM C13 C14 DOUBLE y 1.393 0.0157 1.393 0.0157 +TXM C17 C16 DOUBLE y 1.395 0.0100 1.395 0.0100 +TXM C01 C02 SINGLE n 1.522 0.0165 1.522 0.0165 +TXM C02 C04 SINGLE n 1.539 0.0110 1.539 0.0110 +TXM C05 O06 DOUBLE n 1.253 0.0100 1.253 0.0100 +TXM C13 C12 SINGLE y 1.385 0.0151 1.385 0.0151 +TXM C17 C08 SINGLE y 1.438 0.0108 1.438 0.0108 +TXM C17 C11 SINGLE y 1.393 0.0100 1.393 0.0100 +TXM C04 C05 SINGLE n 1.539 0.0143 1.539 0.0143 +TXM C05 O07 SINGLE n 1.253 0.0100 1.253 0.0100 +TXM C04 C08 SINGLE n 1.507 0.0100 1.507 0.0100 +TXM C11 C12 DOUBLE y 1.380 0.0100 1.380 0.0100 +TXM C08 C09 DOUBLE y 1.385 0.0200 1.385 0.0200 +TXM O10 C11 SINGLE y 1.374 0.0100 1.374 0.0100 +TXM C09 O10 SINGLE y 1.391 0.0106 1.391 0.0106 +TXM C09 C18 SINGLE n 1.418 0.0100 1.418 0.0100 +TXM C18 C19 TRIPLE n 1.205 0.0100 1.205 0.0100 +TXM C20 C19 SINGLE n 1.418 0.0100 1.418 0.0100 +TXM C20 S24 SINGLE y 1.724 0.0200 1.724 0.0200 +TXM C20 C21 DOUBLE y 1.374 0.0200 1.374 0.0200 +TXM C23 S24 SINGLE y 1.709 0.0157 1.709 0.0157 +TXM C21 C22 SINGLE y 1.421 0.0200 1.421 0.0200 +TXM C22 C23 DOUBLE y 1.360 0.0200 1.360 0.0200 +TXM C13 H131 SINGLE n 1.085 0.0150 0.938 0.0104 +TXM C15 H151 SINGLE n 1.092 0.0100 0.972 0.0144 +TXM C15 H152 SINGLE n 1.092 0.0100 0.972 0.0144 +TXM C15 H153 SINGLE n 1.092 0.0100 0.972 0.0144 +TXM C21 H211 SINGLE n 1.085 0.0150 0.936 0.0138 +TXM C22 H221 SINGLE n 1.085 0.0150 0.939 0.0148 +TXM C01 H012 SINGLE n 1.092 0.0100 0.972 0.0156 +TXM C01 H013 SINGLE n 1.092 0.0100 0.972 0.0156 +TXM C01 H011 SINGLE n 1.092 0.0100 0.972 0.0156 +TXM C02 H021 SINGLE n 1.092 0.0100 0.990 0.0195 +TXM C03 H032 SINGLE n 1.092 0.0100 0.972 0.0156 +TXM C03 H033 SINGLE n 1.092 0.0100 0.972 0.0156 +TXM C03 H031 SINGLE n 1.092 0.0100 0.972 0.0156 +TXM C04 H041 SINGLE n 1.092 0.0100 0.989 0.0195 +TXM C12 H121 SINGLE n 1.085 0.0150 0.945 0.0109 +TXM C16 H161 SINGLE n 1.085 0.0150 0.943 0.0100 +TXM C23 H231 SINGLE n 1.085 0.0150 0.909 0.0200 loop_ _chem_comp_angle.comp_id @@ -122,79 +169,79 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -TXM C14 C13 C12 122.369 1.50 -TXM C14 C13 H131 118.809 1.50 -TXM C12 C13 H131 118.822 1.50 -TXM C14 C15 H151 109.472 1.50 -TXM C14 C15 H152 109.472 1.50 -TXM C14 C15 H153 109.472 1.50 -TXM H151 C15 H152 109.348 1.50 -TXM H151 C15 H153 109.348 1.50 -TXM H152 C15 H153 109.348 1.50 -TXM C16 C17 C08 134.202 1.50 -TXM C16 C17 C11 119.122 1.50 -TXM C08 C17 C11 106.676 1.50 -TXM C19 C20 S24 120.998 3.00 -TXM C19 C20 C21 130.584 1.50 -TXM S24 C20 C21 108.418 3.00 -TXM C20 C21 C22 107.289 1.50 -TXM C20 C21 H211 127.256 2.63 -TXM C22 C21 H211 125.455 1.50 -TXM C21 C22 C23 107.456 1.50 -TXM C21 C22 H221 125.907 1.50 -TXM C23 C22 H221 126.637 1.50 -TXM C02 C01 H012 109.513 1.50 -TXM C02 C01 H013 109.513 1.50 -TXM C02 C01 H011 109.513 1.50 -TXM H012 C01 H013 109.411 1.50 -TXM H012 C01 H011 109.411 1.50 -TXM H013 C01 H011 109.411 1.50 -TXM C03 C02 C01 110.594 1.50 -TXM C03 C02 C04 111.232 1.64 -TXM C03 C02 H021 107.863 1.50 -TXM C01 C02 C04 111.232 1.64 -TXM C01 C02 H021 107.863 1.50 -TXM C04 C02 H021 107.839 1.52 -TXM C02 C03 H032 109.513 1.50 -TXM C02 C03 H033 109.513 1.50 -TXM C02 C03 H031 109.513 1.50 -TXM H032 C03 H033 109.411 1.50 -TXM H032 C03 H031 109.411 1.50 -TXM H033 C03 H031 109.411 1.50 -TXM C02 C04 C05 111.511 2.91 -TXM C02 C04 C08 110.747 2.16 -TXM C02 C04 H041 107.648 1.50 -TXM C05 C04 C08 112.079 2.81 -TXM C05 C04 H041 106.938 1.92 -TXM C08 C04 H041 108.178 1.50 -TXM O06 C05 C04 117.260 1.75 -TXM O06 C05 O07 125.480 1.75 -TXM C04 C05 O07 117.260 1.75 -TXM C17 C08 C04 124.825 1.50 -TXM C17 C08 C09 107.875 1.50 -TXM C04 C08 C09 127.300 3.00 -TXM C08 C09 O10 108.687 1.50 -TXM C08 C09 C18 131.171 2.48 -TXM O10 C09 C18 120.142 1.50 -TXM C11 O10 C09 105.977 1.50 -TXM C17 C11 C12 124.167 1.50 -TXM C17 C11 O10 110.785 1.50 -TXM C12 C11 O10 125.048 1.50 -TXM C13 C12 C11 115.953 1.50 -TXM C13 C12 H121 122.057 1.50 -TXM C11 C12 H121 121.991 1.50 -TXM C15 C14 C16 120.744 1.50 -TXM C15 C14 C13 119.995 1.50 -TXM C16 C14 C13 119.262 1.50 -TXM C14 C16 C17 119.128 1.50 -TXM C14 C16 H161 120.327 1.50 -TXM C17 C16 H161 120.545 1.50 -TXM C09 C18 C19 177.268 1.79 -TXM C18 C19 C20 177.268 1.79 -TXM S24 C23 C22 108.418 3.00 -TXM S24 C23 H231 123.163 3.00 -TXM C22 C23 H231 128.419 2.40 -TXM C20 S24 C23 108.418 3.00 +TXM C14 C13 C12 122.513 1.50 +TXM C14 C13 H131 118.709 1.50 +TXM C12 C13 H131 118.778 1.50 +TXM C14 C15 H151 109.548 1.50 +TXM C14 C15 H152 109.548 1.50 +TXM C14 C15 H153 109.548 1.50 +TXM H151 C15 H152 109.334 1.91 +TXM H151 C15 H153 109.334 1.91 +TXM H152 C15 H153 109.334 1.91 +TXM C16 C17 C08 134.612 1.52 +TXM C16 C17 C11 118.715 1.50 +TXM C08 C17 C11 106.673 1.50 +TXM C19 C20 S24 121.129 3.00 +TXM C19 C20 C21 129.310 1.50 +TXM S24 C20 C21 109.561 1.50 +TXM C20 C21 C22 110.760 3.00 +TXM C20 C21 H211 123.970 2.02 +TXM C22 C21 H211 125.271 2.04 +TXM C21 C22 C23 112.172 2.38 +TXM C21 C22 H221 123.983 1.50 +TXM C23 C22 H221 123.846 1.50 +TXM C02 C01 H012 109.459 1.50 +TXM C02 C01 H013 109.459 1.50 +TXM C02 C01 H011 109.459 1.50 +TXM H012 C01 H013 109.390 1.50 +TXM H012 C01 H011 109.390 1.50 +TXM H013 C01 H011 109.390 1.50 +TXM C03 C02 C01 110.651 2.62 +TXM C03 C02 C04 111.111 2.03 +TXM C03 C02 H021 106.846 1.50 +TXM C01 C02 C04 111.111 2.03 +TXM C01 C02 H021 106.846 1.50 +TXM C04 C02 H021 107.674 1.50 +TXM C02 C03 H032 109.459 1.50 +TXM C02 C03 H033 109.459 1.50 +TXM C02 C03 H031 109.459 1.50 +TXM H032 C03 H033 109.390 1.50 +TXM H032 C03 H031 109.390 1.50 +TXM H033 C03 H031 109.390 1.50 +TXM C02 C04 C05 108.974 2.60 +TXM C02 C04 C08 111.290 3.00 +TXM C02 C04 H041 107.627 2.36 +TXM C05 C04 C08 110.885 3.00 +TXM C05 C04 H041 106.654 3.00 +TXM C08 C04 H041 107.330 1.50 +TXM O06 C05 C04 117.138 1.50 +TXM O06 C05 O07 125.724 3.00 +TXM C04 C05 O07 117.138 1.50 +TXM C17 C08 C04 124.547 3.00 +TXM C17 C08 C09 108.055 3.00 +TXM C04 C08 C09 127.398 3.00 +TXM C08 C09 O10 108.716 2.52 +TXM C08 C09 C18 131.640 3.00 +TXM O10 C09 C18 119.644 3.00 +TXM C11 O10 C09 105.641 1.50 +TXM C17 C11 C12 123.997 1.50 +TXM C17 C11 O10 110.915 1.84 +TXM C12 C11 O10 125.088 1.50 +TXM C13 C12 C11 116.060 1.50 +TXM C13 C12 H121 121.971 1.50 +TXM C11 C12 H121 121.969 1.50 +TXM C15 C14 C16 120.711 1.50 +TXM C15 C14 C13 120.114 1.50 +TXM C16 C14 C13 119.175 1.50 +TXM C14 C16 C17 119.540 1.50 +TXM C14 C16 H161 120.333 1.50 +TXM C17 C16 H161 120.126 1.50 +TXM C09 C18 C19 180.000 3.00 +TXM C18 C19 C20 180.000 3.00 +TXM S24 C23 C22 112.120 1.50 +TXM S24 C23 H231 123.615 2.63 +TXM C22 C23 H231 124.265 2.36 +TXM C20 S24 C23 95.388 1.50 loop_ _chem_comp_tor.comp_id @@ -206,30 +253,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -TXM const_45 C11 C12 C13 C14 0.000 10.0 2 -TXM const_14 C12 C13 C14 C15 180.000 10.0 2 -TXM const_sp2_sp2_8 C04 C08 C09 C18 0.000 5.0 2 -TXM const_10 C18 C09 O10 C11 180.000 10.0 2 -TXM other_tor_1 C19 C18 C09 C08 90.000 10.0 1 -TXM const_11 C17 C11 O10 C09 0.000 10.0 2 -TXM const_29 C17 C11 C12 C13 0.000 10.0 2 -TXM const_19 C15 C14 C16 C17 180.000 10.0 2 -TXM sp2_sp3_1 C16 C14 C15 H151 150.000 10.0 6 -TXM other_tor_3 C09 C18 C19 C20 180.000 10.0 1 -TXM const_35 C22 C23 S24 C20 0.000 10.0 2 -TXM const_sp2_sp2_4 C04 C08 C17 C16 0.000 5.0 2 -TXM const_25 C12 C11 C17 C16 0.000 10.0 2 -TXM const_22 C14 C16 C17 C08 180.000 10.0 2 -TXM other_tor_4 C18 C19 C20 S24 90.000 10.0 1 -TXM const_34 C19 C20 S24 C23 180.000 10.0 2 -TXM const_51 C19 C20 C21 C22 180.000 10.0 2 -TXM const_41 C20 C21 C22 C23 0.000 10.0 2 -TXM const_37 C21 C22 C23 S24 0.000 10.0 2 -TXM sp3_sp3_10 H012 C01 C02 C03 180.000 10.0 3 -TXM sp3_sp3_4 C01 C02 C03 H032 60.000 10.0 3 -TXM sp3_sp3_22 C03 C02 C04 C05 60.000 10.0 3 -TXM sp2_sp3_7 O06 C05 C04 C02 0.000 10.0 6 -TXM sp2_sp3_13 C17 C08 C04 C02 150.000 10.0 6 +TXM const_0 C11 C12 C13 C14 0.000 0.0 1 +TXM const_1 C12 C13 C14 C15 180.000 0.0 1 +TXM const_2 C04 C08 C09 C18 0.000 0.0 1 +TXM const_3 C18 C09 O10 C11 180.000 0.0 1 +TXM const_4 C17 C11 O10 C09 0.000 0.0 1 +TXM const_5 C17 C11 C12 C13 0.000 0.0 1 +TXM const_6 C15 C14 C16 C17 180.000 0.0 1 +TXM sp2_sp3_1 C16 C14 C15 H151 150.000 20.0 6 +TXM const_7 C22 C23 S24 C20 0.000 0.0 1 +TXM const_8 C04 C08 C17 C16 0.000 0.0 1 +TXM const_9 C12 C11 C17 C16 0.000 0.0 1 +TXM const_10 C14 C16 C17 C08 180.000 0.0 1 +TXM const_11 C19 C20 S24 C23 180.000 0.0 1 +TXM const_12 C19 C20 C21 C22 180.000 0.0 1 +TXM const_13 C20 C21 C22 C23 0.000 0.0 1 +TXM const_14 C21 C22 C23 S24 0.000 0.0 1 +TXM sp3_sp3_1 H012 C01 C02 C03 180.000 10.0 3 +TXM sp3_sp3_2 C01 C02 C03 H032 60.000 10.0 3 +TXM sp3_sp3_3 C03 C02 C04 C05 60.000 10.0 3 +TXM sp2_sp3_2 O06 C05 C04 C02 0.000 20.0 6 +TXM sp2_sp3_3 C17 C08 C04 C02 150.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -239,42 +283,70 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -TXM chir_1 C02 C04 C03 C01 both -TXM chir_2 C04 C05 C08 C02 positive +TXM chir_1 C04 C05 C08 C02 positive +TXM chir_2 C02 C04 C03 C01 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -TXM plan-1 C04 0.020 -TXM plan-1 C08 0.020 -TXM plan-1 C09 0.020 -TXM plan-1 C11 0.020 -TXM plan-1 C12 0.020 -TXM plan-1 C13 0.020 -TXM plan-1 C14 0.020 -TXM plan-1 C15 0.020 -TXM plan-1 C16 0.020 -TXM plan-1 C17 0.020 -TXM plan-1 C18 0.020 +TXM plan-1 C08 0.020 +TXM plan-1 C11 0.020 +TXM plan-1 C12 0.020 +TXM plan-1 C13 0.020 +TXM plan-1 C14 0.020 +TXM plan-1 C15 0.020 +TXM plan-1 C16 0.020 +TXM plan-1 C17 0.020 TXM plan-1 H121 0.020 TXM plan-1 H131 0.020 TXM plan-1 H161 0.020 -TXM plan-1 O10 0.020 -TXM plan-2 C19 0.020 -TXM plan-2 C20 0.020 -TXM plan-2 C21 0.020 -TXM plan-2 C22 0.020 -TXM plan-2 C23 0.020 -TXM plan-2 H211 0.020 -TXM plan-2 H221 0.020 -TXM plan-2 H231 0.020 -TXM plan-2 S24 0.020 -TXM plan-3 C04 0.020 -TXM plan-3 C05 0.020 -TXM plan-3 O06 0.020 -TXM plan-3 O07 0.020 +TXM plan-1 O10 0.020 +TXM plan-2 C04 0.020 +TXM plan-2 C08 0.020 +TXM plan-2 C09 0.020 +TXM plan-2 C11 0.020 +TXM plan-2 C12 0.020 +TXM plan-2 C16 0.020 +TXM plan-2 C17 0.020 +TXM plan-2 C18 0.020 +TXM plan-2 O10 0.020 +TXM plan-3 C19 0.020 +TXM plan-3 C20 0.020 +TXM plan-3 C21 0.020 +TXM plan-3 C22 0.020 +TXM plan-3 C23 0.020 +TXM plan-3 H211 0.020 +TXM plan-3 H221 0.020 +TXM plan-3 H231 0.020 +TXM plan-3 S24 0.020 +TXM plan-4 C04 0.020 +TXM plan-4 C05 0.020 +TXM plan-4 O06 0.020 +TXM plan-4 O07 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +TXM ring-1 C13 YES +TXM ring-1 C17 YES +TXM ring-1 C11 YES +TXM ring-1 C12 YES +TXM ring-1 C14 YES +TXM ring-1 C16 YES +TXM ring-2 C17 YES +TXM ring-2 C08 YES +TXM ring-2 C09 YES +TXM ring-2 O10 YES +TXM ring-2 C11 YES +TXM ring-3 C20 YES +TXM ring-3 C21 YES +TXM ring-3 C22 YES +TXM ring-3 C23 YES +TXM ring-3 S24 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -282,20 +354,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -TXM SMILES ACDLabs 12.01 c3cc1c(c(C(C(C)C)C(O)=O)c(o1)C#Cc2sccc2)cc3C -TXM InChI InChI 1.03 InChI=1S/C20H18O3S/c1-12(2)18(20(21)22)19-15-11-13(3)6-8-16(15)23-17(19)9-7-14-5-4-10-24-14/h4-6,8,10-12,18H,1-3H3,(H,21,22)/t18-/m0/s1 -TXM InChIKey InChI 1.03 FTQGKZDOBXOFOX-SFHVURJKSA-N -TXM SMILES_CANONICAL CACTVS 3.385 CC(C)[C@H](C(O)=O)c1c(oc2ccc(C)cc12)C#Cc3sccc3 -TXM SMILES CACTVS 3.385 CC(C)[CH](C(O)=O)c1c(oc2ccc(C)cc12)C#Cc3sccc3 -TXM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1ccc2c(c1)c(c(o2)C#Cc3cccs3)[C@H](C(C)C)C(=O)O -TXM SMILES "OpenEye OEToolkits" 2.0.7 Cc1ccc2c(c1)c(c(o2)C#Cc3cccs3)C(C(C)C)C(=O)O +TXM SMILES ACDLabs 12.01 "c3cc1c(c(C(C(C)C)C(O)=O)c(o1)C#Cc2sccc2)cc3C" +TXM InChI InChI 1.03 "InChI=1S/C20H18O3S/c1-12(2)18(20(21)22)19-15-11-13(3)6-8-16(15)23-17(19)9-7-14-5-4-10-24-14/h4-6,8,10-12,18H,1-3H3,(H,21,22)/t18-/m0/s1" +TXM InChIKey InChI 1.03 FTQGKZDOBXOFOX-SFHVURJKSA-N +TXM SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@H](C(O)=O)c1c(oc2ccc(C)cc12)C#Cc3sccc3" +TXM SMILES CACTVS 3.385 "CC(C)[CH](C(O)=O)c1c(oc2ccc(C)cc12)C#Cc3sccc3" +TXM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)c(c(o2)C#Cc3cccs3)[C@H](C(C)C)C(=O)O" +TXM SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)c(c(o2)C#Cc3cccs3)C(C(C)C)C(=O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -TXM acedrg 243 "dictionary generator" -TXM acedrg_database 11 "data source" -TXM rdkit 2017.03.2 "Chemoinformatics tool" -TXM refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TXM acedrg 326 "dictionary generator" +TXM acedrg_database 12 "data source" +TXM rdkit 2023.03.3 "Chemoinformatics tool" +TXM servalcat 0.4.120 'optimization tool' diff --git a/t/TZ0.cif b/t/TZ0.cif index 6eb888493..335c47e38 100644 --- a/t/TZ0.cif +++ b/t/TZ0.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,138 +7,198 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -TZ0 TZ0 1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one NON-POLYMER 53 31 . -# +TZ0 TZ0 "1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one" NON-POLYMER 53 31 . + data_comp_TZ0 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -TZ0 C0N C CH3 0 -10.608 13.816 9.019 -TZ0 O01 O O2 0 -11.844 13.490 8.390 -TZ0 C0E C CR6 0 -12.444 12.310 8.738 -TZ0 C0O C CR16 0 -13.572 12.326 9.546 -TZ0 C0C C CR16 0 -11.915 11.111 8.272 -TZ0 C0D C CR6 0 -12.530 9.915 8.631 -TZ0 O02 O O2 0 -12.013 8.732 8.176 -TZ0 C0U C CH3 0 -10.802 8.267 8.765 -TZ0 C0R C CR16 0 -13.659 9.907 9.438 -TZ0 C0J C CR6 0 -14.185 11.119 9.901 -TZ0 C0S C CSP 0 -15.357 11.126 10.738 -TZ0 C0H C CSP 0 -16.372 11.114 11.366 -TZ0 C0G C CR5 0 -17.624 11.156 12.053 -TZ0 N09 N NRD5 0 -18.376 10.053 12.220 -TZ0 C0A C CR56 0 -18.240 12.275 12.624 -TZ0 C0F C CR6 0 -17.976 13.660 12.778 -TZ0 N05 N NH2 0 -16.870 14.249 12.307 -TZ0 N06 N NRD6 0 -18.876 14.430 13.428 -TZ0 C0L C CR16 0 -19.984 13.835 13.899 -TZ0 N08 N NRD6 0 -20.353 12.555 13.823 -TZ0 C0B C CR56 0 -19.437 11.805 13.169 -TZ0 N04 N NT 0 -19.492 10.460 12.913 -TZ0 C0K C CH1 0 -20.573 9.545 13.297 -TZ0 C0I C CH2 0 -20.094 8.177 13.794 -TZ0 C0Q C CH2 0 -21.509 9.186 12.139 -TZ0 C0T C CH2 0 -20.824 8.012 11.474 -TZ0 N07 N NR5 0 -20.123 7.333 12.581 -TZ0 C0P C C 0 -19.572 6.103 12.459 -TZ0 O03 O O 0 -19.606 5.563 11.356 -TZ0 C0M C C1 0 -18.999 5.442 13.517 -TZ0 C0V C C2 0 -18.443 4.247 13.497 -TZ0 H1 H H 0 -9.942 13.147 8.791 -TZ0 H2 H H 0 -10.731 13.837 9.983 -TZ0 H3 H H 0 -10.310 14.688 8.711 -TZ0 H4 H H 0 -13.920 13.144 9.852 -TZ0 H5 H H 0 -11.147 11.108 7.724 -TZ0 H6 H H 0 -10.925 8.168 9.723 -TZ0 H7 H H 0 -10.092 8.905 8.592 -TZ0 H8 H H 0 -10.566 7.407 8.379 -TZ0 H9 H H 0 -14.065 9.093 9.671 -TZ0 H10 H H 0 -16.936 14.987 11.838 -TZ0 H11 H H 0 -16.085 13.893 12.469 -TZ0 H12 H H 0 -20.589 14.406 14.348 -TZ0 H13 H H 0 -21.102 9.965 14.018 -TZ0 H14 H H 0 -19.188 8.234 14.161 -TZ0 H15 H H 0 -20.696 7.822 14.481 -TZ0 H16 H H 0 -21.603 9.938 11.512 -TZ0 H17 H H 0 -22.400 8.932 12.467 -TZ0 H18 H H 0 -20.191 8.316 10.791 -TZ0 H19 H H 0 -21.481 7.418 11.055 -TZ0 H20 H H 0 -18.994 5.864 14.358 -TZ0 H21 H H 0 -18.076 3.888 14.294 -TZ0 H22 H H 0 -18.403 3.742 12.696 +TZ0 C0N C1 C CH3 0 -10.491 13.799 8.398 +TZ0 O01 O1 O O 0 -11.726 13.556 9.082 +TZ0 C0E C2 C CR6 0 -12.202 12.285 9.298 +TZ0 C0O C3 C CR16 0 -13.421 12.318 9.953 +TZ0 C0C C4 C CR16 0 -11.627 11.063 8.947 +TZ0 C0D C5 C CR6 0 -12.287 9.875 9.264 +TZ0 O02 O2 O O 0 -11.902 8.579 9.013 +TZ0 C0U C6 C CH3 0 -10.686 8.269 8.322 +TZ0 C0R C7 C CR16 0 -13.505 9.909 9.919 +TZ0 C0J C8 C CR6 0 -14.077 11.131 10.269 +TZ0 C0S C9 C CSP 0 -15.342 11.165 10.946 +TZ0 C0H C10 C CSP 0 -16.409 11.188 11.495 +TZ0 C0G C11 C CR5 0 -17.680 11.210 12.127 +TZ0 N09 N1 N N20 0 -18.411 10.098 12.337 +TZ0 C0A C12 C CR56 0 -18.371 12.327 12.613 +TZ0 C0F C13 C CR6 0 -18.168 13.729 12.697 +TZ0 N05 N2 N NH2 0 -17.070 14.345 12.236 +TZ0 N06 N3 N N20 0 -19.122 14.491 13.265 +TZ0 C0L C14 C CR16 0 -20.219 13.880 13.726 +TZ0 N08 N4 N N20 0 -20.531 12.588 13.711 +TZ0 C0B C15 C CR56 0 -19.566 11.840 13.138 +TZ0 N04 N5 N NH0 0 -19.568 10.493 12.964 +TZ0 C0K C16 C CH1 0 -20.615 9.542 13.350 +TZ0 C0I C17 C CH2 0 -20.172 8.154 13.820 +TZ0 C0Q C18 C CH2 0 -21.564 9.202 12.184 +TZ0 C0T C19 C CH2 0 -20.970 7.962 11.545 +TZ0 N07 N6 N NH0 0 -20.295 7.264 12.653 +TZ0 C0P C20 C C 0 -19.854 5.956 12.505 +TZ0 O03 O3 O O 0 -19.950 5.368 11.427 +TZ0 C0M C21 C C1 0 -19.268 5.239 13.683 +TZ0 C0V C22 C C2 0 -18.812 4.013 13.703 +TZ0 H1 H1 H H 0 -9.762 13.381 8.885 +TZ0 H2 H2 H H 0 -10.336 14.756 8.343 +TZ0 H3 H3 H H 0 -10.538 13.428 7.501 +TZ0 H4 H4 H H 0 -13.805 13.148 10.187 +TZ0 H5 H5 H H 0 -10.797 11.040 8.501 +TZ0 H6 H6 H H 0 -10.705 8.667 7.437 +TZ0 H7 H7 H H 0 -10.599 7.305 8.241 +TZ0 H8 H8 H H 0 -9.930 8.620 8.821 +TZ0 H9 H9 H H 0 -13.947 9.102 10.130 +TZ0 H10 H10 H H 0 -16.990 15.220 12.311 +TZ0 H11 H11 H H 0 -16.422 13.891 11.857 +TZ0 H12 H12 H H 0 -20.865 14.449 14.118 +TZ0 H13 H13 H H 0 -21.147 9.939 14.083 +TZ0 H14 H14 H H 0 -19.229 8.179 14.145 +TZ0 H15 H15 H H 0 -20.753 7.836 14.565 +TZ0 H16 H16 H H 0 -22.470 9.024 12.510 +TZ0 H17 H17 H H 0 -21.602 9.938 11.539 +TZ0 H18 H18 H H 0 -21.672 7.401 11.153 +TZ0 H19 H19 H H 0 -20.331 8.201 10.842 +TZ0 H20 H20 H H 0 -19.208 5.678 14.509 +TZ0 H21 H21 H H 0 -18.460 3.654 14.506 +TZ0 H22 H22 H H 0 -18.831 3.477 12.921 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +TZ0 C0N C(OC[6a])(H)3 +TZ0 O01 O(C[6a]C[6a]2)(CH3) +TZ0 C0E C[6a](C[6a]C[6a]H)2(OC){1|C<2>,1|C<3>,1|O<2>} +TZ0 C0O C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +TZ0 C0C C[6a](C[6a]C[6a]O)2(H){1|C<3>,2|H<1>} +TZ0 C0D C[6a](C[6a]C[6a]H)2(OC){1|C<2>,1|C<3>,1|O<2>} +TZ0 O02 O(C[6a]C[6a]2)(CH3) +TZ0 C0U C(OC[6a])(H)3 +TZ0 C0R C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +TZ0 C0J C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|O<2>} +TZ0 C0S C(C[6a]C[6a]2)(CC[5a]) +TZ0 C0H C(C[5a]C[5a,6a]N[5a])(CC[6a]) +TZ0 C0G C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC){1|C<4>,1|N<3>,2|N<2>} +TZ0 N09 N[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C){1|C<3>,1|H<1>,1|N<2>,2|C<4>} +TZ0 C0A C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]N[6a]N){1|C<3>,1|C<4>} +TZ0 C0F C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NHH){1|C<2>,1|H<1>,1|N<3>,2|N<2>} +TZ0 N05 N(C[6a]C[5a,6a]N[6a])(H)2 +TZ0 N06 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){2|C<3>} +TZ0 C0L C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +TZ0 N08 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +TZ0 C0B C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a]C[5])(N[6a]C[6a]){1|C<2>,1|N<2>,1|N<3>,2|C<4>,2|H<1>} +TZ0 N04 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]2H)(N[5a]C[5a]){1|C<2>,1|C<4>,1|N<3>,2|C<3>,4|H<1>} +TZ0 C0K C[5](N[5a]C[5a,6a]N[5a])(C[5]C[5]HH)(C[5]N[5]HH)(H){1|N<2>,2|H<1>,3|C<3>} +TZ0 C0I C[5](C[5]N[5a]C[5]H)(N[5]C[5]C)(H)2{1|C<3>,1|N<2>,4|H<1>} +TZ0 C0Q C[5](C[5]N[5a]C[5]H)(C[5]N[5]HH)(H)2{1|N<2>,2|C<3>,2|H<1>} +TZ0 C0T C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|N<3>,3|H<1>} +TZ0 N07 N[5](C[5]C[5]HH)2(CCO){1|N<3>,3|H<1>} +TZ0 C0P C(N[5]C[5]2)(CCH)(O) +TZ0 O03 O(CN[5]C) +TZ0 C0M C(CN[5]O)(CHH)(H) +TZ0 C0V C(CCH)(H)2 +TZ0 H1 H(CHHO) +TZ0 H2 H(CHHO) +TZ0 H3 H(CHHO) +TZ0 H4 H(C[6a]C[6a]2) +TZ0 H5 H(C[6a]C[6a]2) +TZ0 H6 H(CHHO) +TZ0 H7 H(CHHO) +TZ0 H8 H(CHHO) +TZ0 H9 H(C[6a]C[6a]2) +TZ0 H10 H(NC[6a]H) +TZ0 H11 H(NC[6a]H) +TZ0 H12 H(C[6a]N[6a]2) +TZ0 H13 H(C[5]N[5a]C[5]2) +TZ0 H14 H(C[5]C[5]N[5]H) +TZ0 H15 H(C[5]C[5]N[5]H) +TZ0 H16 H(C[5]C[5]2H) +TZ0 H17 H(C[5]C[5]2H) +TZ0 H18 H(C[5]C[5]N[5]H) +TZ0 H19 H(C[5]C[5]N[5]H) +TZ0 H20 H(CCC) +TZ0 H21 H(CCH) +TZ0 H22 H(CCH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -TZ0 C0N O01 SINGLE n 1.424 0.0117 1.424 0.0117 -TZ0 O01 C0E SINGLE n 1.368 0.0100 1.368 0.0100 -TZ0 C0E C0C DOUBLE y 1.387 0.0100 1.387 0.0100 -TZ0 C0E C0O SINGLE y 1.384 0.0100 1.384 0.0100 -TZ0 C0C C0D SINGLE y 1.387 0.0100 1.387 0.0100 -TZ0 C0O C0J DOUBLE y 1.397 0.0100 1.397 0.0100 -TZ0 O02 C0U SINGLE n 1.424 0.0117 1.424 0.0117 -TZ0 C0D O02 SINGLE n 1.368 0.0100 1.368 0.0100 -TZ0 C0D C0R DOUBLE y 1.384 0.0100 1.384 0.0100 -TZ0 C0P O03 DOUBLE n 1.225 0.0128 1.225 0.0128 -TZ0 C0R C0J SINGLE y 1.397 0.0100 1.397 0.0100 -TZ0 C0J C0S SINGLE n 1.440 0.0103 1.440 0.0103 -TZ0 C0T N07 SINGLE n 1.473 0.0100 1.473 0.0100 -TZ0 C0Q C0T SINGLE n 1.515 0.0149 1.515 0.0149 -TZ0 C0S C0H TRIPLE n 1.193 0.0123 1.193 0.0123 -TZ0 N07 C0P SINGLE n 1.341 0.0129 1.341 0.0129 -TZ0 C0P C0M SINGLE n 1.346 0.0200 1.346 0.0200 -TZ0 C0M C0V DOUBLE n 1.308 0.0200 1.308 0.0200 -TZ0 C0H C0G SINGLE n 1.428 0.0101 1.428 0.0101 -TZ0 C0I N07 SINGLE n 1.473 0.0100 1.473 0.0100 -TZ0 C0K C0Q SINGLE n 1.534 0.0100 1.534 0.0100 -TZ0 C0G N09 DOUBLE y 1.333 0.0200 1.333 0.0200 -TZ0 N09 N04 SINGLE y 1.365 0.0181 1.365 0.0181 -TZ0 C0G C0A SINGLE y 1.401 0.0200 1.401 0.0200 -TZ0 N04 C0K SINGLE n 1.463 0.0161 1.463 0.0161 -TZ0 C0B N04 SINGLE y 1.371 0.0117 1.371 0.0117 -TZ0 C0K C0I SINGLE n 1.533 0.0142 1.533 0.0142 -TZ0 C0A C0B DOUBLE y 1.397 0.0119 1.397 0.0119 -TZ0 C0A C0F SINGLE y 1.415 0.0101 1.415 0.0101 -TZ0 C0F N05 SINGLE n 1.339 0.0100 1.339 0.0100 -TZ0 N08 C0B SINGLE y 1.348 0.0100 1.348 0.0100 -TZ0 C0F N06 DOUBLE y 1.347 0.0100 1.347 0.0100 -TZ0 C0L N08 DOUBLE y 1.330 0.0100 1.330 0.0100 -TZ0 N06 C0L SINGLE y 1.339 0.0100 1.339 0.0100 -TZ0 C0N H1 SINGLE n 1.089 0.0100 0.971 0.0157 -TZ0 C0N H2 SINGLE n 1.089 0.0100 0.971 0.0157 -TZ0 C0N H3 SINGLE n 1.089 0.0100 0.971 0.0157 -TZ0 C0O H4 SINGLE n 1.082 0.0130 0.940 0.0117 -TZ0 C0C H5 SINGLE n 1.082 0.0130 0.944 0.0200 -TZ0 C0U H6 SINGLE n 1.089 0.0100 0.971 0.0157 -TZ0 C0U H7 SINGLE n 1.089 0.0100 0.971 0.0157 -TZ0 C0U H8 SINGLE n 1.089 0.0100 0.971 0.0157 -TZ0 C0R H9 SINGLE n 1.082 0.0130 0.940 0.0117 -TZ0 N05 H10 SINGLE n 1.016 0.0100 0.877 0.0200 -TZ0 N05 H11 SINGLE n 1.016 0.0100 0.877 0.0200 -TZ0 C0L H12 SINGLE n 1.082 0.0130 0.945 0.0200 -TZ0 C0K H13 SINGLE n 1.089 0.0100 0.988 0.0121 -TZ0 C0I H14 SINGLE n 1.089 0.0100 0.980 0.0177 -TZ0 C0I H15 SINGLE n 1.089 0.0100 0.980 0.0177 -TZ0 C0Q H16 SINGLE n 1.089 0.0100 0.983 0.0154 -TZ0 C0Q H17 SINGLE n 1.089 0.0100 0.983 0.0154 -TZ0 C0T H18 SINGLE n 1.089 0.0100 0.980 0.0119 -TZ0 C0T H19 SINGLE n 1.089 0.0100 0.980 0.0119 -TZ0 C0M H20 SINGLE n 1.082 0.0130 0.943 0.0200 -TZ0 C0V H21 SINGLE n 1.082 0.0130 0.948 0.0200 -TZ0 C0V H22 SINGLE n 1.082 0.0130 0.948 0.0200 +TZ0 C0N O01 SINGLE n 1.424 0.0142 1.424 0.0142 +TZ0 O01 C0E SINGLE n 1.366 0.0100 1.366 0.0100 +TZ0 C0E C0C DOUBLE y 1.387 0.0100 1.387 0.0100 +TZ0 C0E C0O SINGLE y 1.384 0.0100 1.384 0.0100 +TZ0 C0C C0D SINGLE y 1.387 0.0100 1.387 0.0100 +TZ0 C0O C0J DOUBLE y 1.396 0.0100 1.396 0.0100 +TZ0 O02 C0U SINGLE n 1.424 0.0142 1.424 0.0142 +TZ0 C0D O02 SINGLE n 1.366 0.0100 1.366 0.0100 +TZ0 C0D C0R DOUBLE y 1.384 0.0100 1.384 0.0100 +TZ0 C0P O03 DOUBLE n 1.228 0.0118 1.228 0.0118 +TZ0 C0R C0J SINGLE y 1.396 0.0100 1.396 0.0100 +TZ0 C0J C0S SINGLE n 1.435 0.0100 1.435 0.0100 +TZ0 C0T N07 SINGLE n 1.469 0.0100 1.469 0.0100 +TZ0 C0Q C0T SINGLE n 1.517 0.0199 1.517 0.0199 +TZ0 C0S C0H TRIPLE n 1.200 0.0100 1.200 0.0100 +TZ0 N07 C0P SINGLE n 1.349 0.0179 1.349 0.0179 +TZ0 C0P C0M SINGLE n 1.481 0.0154 1.481 0.0154 +TZ0 C0M C0V DOUBLE n 1.301 0.0200 1.301 0.0200 +TZ0 C0H C0G SINGLE n 1.419 0.0100 1.419 0.0100 +TZ0 C0I N07 SINGLE n 1.468 0.0100 1.468 0.0100 +TZ0 C0K C0Q SINGLE n 1.540 0.0135 1.540 0.0135 +TZ0 C0G N09 DOUBLE y 1.352 0.0200 1.352 0.0200 +TZ0 N09 N04 SINGLE y 1.373 0.0104 1.373 0.0104 +TZ0 C0G C0A SINGLE y 1.399 0.0100 1.399 0.0100 +TZ0 N04 C0K SINGLE n 1.461 0.0100 1.461 0.0100 +TZ0 C0B N04 SINGLE y 1.357 0.0100 1.357 0.0100 +TZ0 C0K C0I SINGLE n 1.528 0.0100 1.528 0.0100 +TZ0 C0A C0B DOUBLE y 1.390 0.0100 1.390 0.0100 +TZ0 C0A C0F SINGLE y 1.416 0.0115 1.416 0.0115 +TZ0 C0F N05 SINGLE n 1.339 0.0104 1.339 0.0104 +TZ0 N08 C0B SINGLE y 1.348 0.0100 1.348 0.0100 +TZ0 C0F N06 DOUBLE y 1.348 0.0100 1.348 0.0100 +TZ0 C0L N08 DOUBLE y 1.329 0.0100 1.329 0.0100 +TZ0 N06 C0L SINGLE y 1.339 0.0100 1.339 0.0100 +TZ0 C0N H1 SINGLE n 1.092 0.0100 0.971 0.0159 +TZ0 C0N H2 SINGLE n 1.092 0.0100 0.971 0.0159 +TZ0 C0N H3 SINGLE n 1.092 0.0100 0.971 0.0159 +TZ0 C0O H4 SINGLE n 1.085 0.0150 0.944 0.0200 +TZ0 C0C H5 SINGLE n 1.085 0.0150 0.945 0.0200 +TZ0 C0U H6 SINGLE n 1.092 0.0100 0.971 0.0159 +TZ0 C0U H7 SINGLE n 1.092 0.0100 0.971 0.0159 +TZ0 C0U H8 SINGLE n 1.092 0.0100 0.971 0.0159 +TZ0 C0R H9 SINGLE n 1.085 0.0150 0.944 0.0200 +TZ0 N05 H10 SINGLE n 1.013 0.0120 0.880 0.0200 +TZ0 N05 H11 SINGLE n 1.013 0.0120 0.880 0.0200 +TZ0 C0L H12 SINGLE n 1.085 0.0150 0.946 0.0200 +TZ0 C0K H13 SINGLE n 1.092 0.0100 0.989 0.0162 +TZ0 C0I H14 SINGLE n 1.092 0.0100 0.997 0.0200 +TZ0 C0I H15 SINGLE n 1.092 0.0100 0.997 0.0200 +TZ0 C0Q H16 SINGLE n 1.092 0.0100 0.979 0.0187 +TZ0 C0Q H17 SINGLE n 1.092 0.0100 0.979 0.0187 +TZ0 C0T H18 SINGLE n 1.092 0.0100 0.980 0.0119 +TZ0 C0T H19 SINGLE n 1.092 0.0100 0.980 0.0119 +TZ0 C0M H20 SINGLE n 1.085 0.0150 0.940 0.0200 +TZ0 C0V H21 SINGLE n 1.085 0.0150 0.948 0.0200 +TZ0 C0V H22 SINGLE n 1.085 0.0150 0.948 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -147,100 +206,101 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -TZ0 O01 C0N H1 109.428 1.50 -TZ0 O01 C0N H2 109.428 1.50 -TZ0 O01 C0N H3 109.428 1.50 -TZ0 H1 C0N H2 109.509 1.50 -TZ0 H1 C0N H3 109.509 1.50 -TZ0 H2 C0N H3 109.509 1.50 -TZ0 C0N O01 C0E 117.529 1.50 -TZ0 O01 C0E C0C 119.366 3.00 -TZ0 O01 C0E C0O 119.848 3.00 -TZ0 C0C C0E C0O 120.786 1.50 -TZ0 C0E C0O C0J 119.742 1.50 -TZ0 C0E C0O H4 120.001 1.50 -TZ0 C0J C0O H4 120.257 1.50 -TZ0 C0E C0C C0D 118.790 1.50 -TZ0 C0E C0C H5 120.605 1.50 -TZ0 C0D C0C H5 120.605 1.50 -TZ0 C0C C0D O02 119.366 3.00 -TZ0 C0C C0D C0R 120.786 1.50 -TZ0 O02 C0D C0R 119.848 3.00 -TZ0 C0U O02 C0D 117.529 1.50 -TZ0 O02 C0U H6 109.428 1.50 -TZ0 O02 C0U H7 109.428 1.50 -TZ0 O02 C0U H8 109.428 1.50 -TZ0 H6 C0U H7 109.509 1.50 -TZ0 H6 C0U H8 109.509 1.50 -TZ0 H7 C0U H8 109.509 1.50 -TZ0 C0D C0R C0J 119.742 1.50 -TZ0 C0D C0R H9 120.001 1.50 -TZ0 C0J C0R H9 120.257 1.50 -TZ0 C0O C0J C0R 120.153 1.50 -TZ0 C0O C0J C0S 119.923 1.50 -TZ0 C0R C0J C0S 119.923 1.50 -TZ0 C0J C0S C0H 176.888 1.50 -TZ0 C0S C0H C0G 177.268 1.79 -TZ0 C0H C0G N09 121.789 1.64 -TZ0 C0H C0G C0A 127.274 1.71 -TZ0 N09 C0G C0A 110.937 1.50 -TZ0 C0G N09 N04 104.747 1.50 -TZ0 C0G C0A C0B 106.742 1.50 -TZ0 C0G C0A C0F 136.501 2.28 -TZ0 C0B C0A C0F 116.756 1.50 -TZ0 C0A C0F N05 122.847 1.50 -TZ0 C0A C0F N06 119.312 1.50 -TZ0 N05 C0F N06 117.841 1.50 -TZ0 C0F N05 H10 119.737 1.50 -TZ0 C0F N05 H11 119.737 1.50 -TZ0 H10 N05 H11 120.527 1.88 -TZ0 C0F N06 C0L 118.178 1.50 -TZ0 N08 C0L N06 129.406 1.50 -TZ0 N08 C0L H12 115.318 1.50 -TZ0 N06 C0L H12 115.275 1.50 -TZ0 C0B N08 C0L 111.277 1.50 -TZ0 N04 C0B C0A 108.714 1.69 -TZ0 N04 C0B N08 126.215 1.50 -TZ0 C0A C0B N08 125.071 1.50 -TZ0 N09 N04 C0K 121.792 1.82 -TZ0 N09 N04 C0B 110.473 1.50 -TZ0 C0K N04 C0B 125.158 1.54 -TZ0 C0Q C0K N04 113.752 2.20 -TZ0 C0Q C0K C0I 104.443 2.26 -TZ0 C0Q C0K H13 109.222 1.50 -TZ0 N04 C0K C0I 113.752 2.20 -TZ0 N04 C0K H13 108.756 1.83 -TZ0 C0I C0K H13 108.548 1.50 -TZ0 N07 C0I C0K 102.354 1.84 -TZ0 N07 C0I H14 111.006 1.50 -TZ0 N07 C0I H15 111.006 1.50 -TZ0 C0K C0I H14 111.094 1.50 -TZ0 C0K C0I H15 111.094 1.50 -TZ0 H14 C0I H15 109.055 1.50 -TZ0 C0T C0Q C0K 103.992 1.50 -TZ0 C0T C0Q H16 110.776 1.50 -TZ0 C0T C0Q H17 110.776 1.50 -TZ0 C0K C0Q H16 111.118 1.50 -TZ0 C0K C0Q H17 111.118 1.50 -TZ0 H16 C0Q H17 108.877 1.50 -TZ0 N07 C0T C0Q 103.334 1.50 -TZ0 N07 C0T H18 111.133 1.50 -TZ0 N07 C0T H19 111.133 1.50 -TZ0 C0Q C0T H18 111.137 1.50 -TZ0 C0Q C0T H19 111.137 1.50 -TZ0 H18 C0T H19 108.998 1.50 -TZ0 C0T N07 C0P 124.273 2.62 -TZ0 C0T N07 C0I 111.453 1.50 -TZ0 C0P N07 C0I 124.273 2.62 -TZ0 O03 C0P N07 118.821 1.50 -TZ0 O03 C0P C0M 121.293 2.62 -TZ0 N07 C0P C0M 119.885 3.00 -TZ0 C0P C0M C0V 123.731 3.00 -TZ0 C0P C0M H20 118.448 1.50 -TZ0 C0V C0M H20 117.821 2.55 -TZ0 C0M C0V H21 120.073 2.19 -TZ0 C0M C0V H22 120.073 2.19 -TZ0 H21 C0V H22 119.855 2.15 +TZ0 O01 C0N H1 109.437 1.50 +TZ0 O01 C0N H2 109.437 1.50 +TZ0 O01 C0N H3 109.437 1.50 +TZ0 H1 C0N H2 109.501 1.55 +TZ0 H1 C0N H3 109.501 1.55 +TZ0 H2 C0N H3 109.501 1.55 +TZ0 C0N O01 C0E 117.513 1.50 +TZ0 O01 C0E C0C 119.092 3.00 +TZ0 O01 C0E C0O 120.272 3.00 +TZ0 C0C C0E C0O 120.636 1.50 +TZ0 C0E C0O C0J 119.950 1.50 +TZ0 C0E C0O H4 119.859 1.50 +TZ0 C0J C0O H4 120.191 1.50 +TZ0 C0E C0C C0D 118.608 1.50 +TZ0 C0E C0C H5 120.696 1.50 +TZ0 C0D C0C H5 120.696 1.50 +TZ0 C0C C0D O02 119.092 3.00 +TZ0 C0C C0D C0R 120.636 1.50 +TZ0 O02 C0D C0R 120.272 3.00 +TZ0 C0U O02 C0D 117.513 1.50 +TZ0 O02 C0U H6 109.437 1.50 +TZ0 O02 C0U H7 109.437 1.50 +TZ0 O02 C0U H8 109.437 1.50 +TZ0 H6 C0U H7 109.501 1.55 +TZ0 H6 C0U H8 109.501 1.55 +TZ0 H7 C0U H8 109.501 1.55 +TZ0 C0D C0R C0J 119.950 1.50 +TZ0 C0D C0R H9 119.859 1.50 +TZ0 C0J C0R H9 120.191 1.50 +TZ0 C0O C0J C0R 120.219 1.50 +TZ0 C0O C0J C0S 119.890 1.67 +TZ0 C0R C0J C0S 119.890 1.67 +TZ0 C0J C0S C0H 180.000 3.00 +TZ0 C0S C0H C0G 180.000 3.00 +TZ0 C0H C0G N09 123.860 3.00 +TZ0 C0H C0G C0A 126.639 1.50 +TZ0 N09 C0G C0A 109.501 1.50 +TZ0 C0G N09 N04 106.878 3.00 +TZ0 C0G C0A C0B 106.461 3.00 +TZ0 C0G C0A C0F 136.740 3.00 +TZ0 C0B C0A C0F 116.800 1.50 +TZ0 C0A C0F N05 122.670 1.50 +TZ0 C0A C0F N06 119.364 1.50 +TZ0 N05 C0F N06 117.966 1.50 +TZ0 C0F N05 H10 119.917 3.00 +TZ0 C0F N05 H11 119.917 3.00 +TZ0 H10 N05 H11 120.166 3.00 +TZ0 C0F N06 C0L 118.138 1.50 +TZ0 N08 C0L N06 129.269 1.50 +TZ0 N08 C0L H12 115.397 1.50 +TZ0 N06 C0L H12 115.334 1.50 +TZ0 C0B N08 C0L 111.273 1.50 +TZ0 N04 C0B C0A 107.082 1.50 +TZ0 N04 C0B N08 127.762 1.50 +TZ0 C0A C0B N08 125.156 1.50 +TZ0 N09 N04 C0K 121.202 1.50 +TZ0 N09 N04 C0B 110.079 1.50 +TZ0 C0K N04 C0B 128.720 3.00 +TZ0 C0Q C0K N04 112.680 1.50 +TZ0 C0Q C0K C0I 102.310 1.50 +TZ0 C0Q C0K H13 108.992 1.50 +TZ0 N04 C0K C0I 113.741 3.00 +TZ0 N04 C0K H13 108.953 1.50 +TZ0 C0I C0K H13 108.306 2.26 +TZ0 N07 C0I C0K 102.532 3.00 +TZ0 N07 C0I H14 111.011 1.50 +TZ0 N07 C0I H15 111.011 1.50 +TZ0 C0K C0I H14 111.014 1.50 +TZ0 C0K C0I H15 111.014 1.50 +TZ0 H14 C0I H15 109.026 1.64 +TZ0 C0T C0Q C0K 104.457 1.50 +TZ0 C0T C0Q H16 110.795 1.50 +TZ0 C0T C0Q H17 110.795 1.50 +TZ0 C0K C0Q H16 111.083 1.50 +TZ0 C0K C0Q H17 111.083 1.50 +TZ0 H16 C0Q H17 108.849 1.50 +TZ0 N07 C0T C0Q 103.246 1.50 +TZ0 N07 C0T H18 111.057 1.50 +TZ0 N07 C0T H19 111.057 1.50 +TZ0 C0Q C0T H18 111.142 1.50 +TZ0 C0Q C0T H19 111.142 1.50 +TZ0 H18 C0T H19 109.021 1.88 +TZ0 C0T N07 C0P 124.345 3.00 +TZ0 C0T N07 C0I 111.311 1.50 +TZ0 C0P N07 C0I 124.345 3.00 +TZ0 O03 C0P N07 121.147 2.12 +TZ0 O03 C0P C0M 122.451 3.00 +TZ0 N07 C0P C0M 116.402 1.50 +TZ0 C0P C0M C0V 125.277 3.00 +TZ0 C0P C0M H20 117.518 3.00 +TZ0 C0V C0M H20 117.205 3.00 +TZ0 C0M C0V H21 120.115 3.00 +TZ0 C0M C0V H22 120.115 3.00 +TZ0 H21 C0V H22 119.769 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -251,39 +311,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -TZ0 sp3_sp3_20 H1 C0N O01 C0E -60.000 10.0 3 -TZ0 other_tor_3 C0G C0H C0S C0J 180.000 10.0 1 -TZ0 other_tor_4 C0S C0H C0G N09 90.000 10.0 1 -TZ0 const_14 C0H C0G N09 N04 180.000 10.0 2 -TZ0 const_46 C0B C0A C0G C0H 180.000 10.0 2 -TZ0 const_16 C0K N04 N09 C0G 180.000 10.0 2 -TZ0 const_52 C0G C0A C0F N05 0.000 10.0 2 -TZ0 const_sp2_sp2_1 C0G C0A C0B N04 0.000 5.0 2 -TZ0 sp2_sp2_17 C0A C0F N05 H10 180.000 5.0 2 -TZ0 const_12 N05 C0F N06 C0L 180.000 10.0 2 -TZ0 const_sp2_sp2_9 N08 C0L N06 C0F 0.000 5.0 2 -TZ0 const_sp2_sp2_7 N06 C0L N08 C0B 0.000 5.0 2 -TZ0 const_sp2_sp2_6 N04 C0B N08 C0L 180.000 5.0 2 -TZ0 sp2_sp2_1 C0C C0E O01 C0N 180.000 5.0 2 -TZ0 const_17 C0A C0B N04 N09 0.000 10.0 2 -TZ0 sp2_sp3_13 N09 N04 C0K C0Q 150.000 10.0 6 -TZ0 sp3_sp3_27 N07 C0I C0K C0Q 180.000 10.0 3 -TZ0 sp3_sp3_4 N04 C0K C0Q C0T -60.000 10.0 3 -TZ0 sp2_sp3_10 C0P N07 C0I C0K 180.000 10.0 6 -TZ0 sp3_sp3_10 C0K C0Q C0T N07 -60.000 10.0 3 -TZ0 sp2_sp3_4 C0P N07 C0T C0Q 180.000 10.0 6 -TZ0 sp2_sp2_7 O03 C0P N07 C0T 0.000 5.0 2 -TZ0 sp2_sp2_10 C0V C0M C0P O03 0.000 5.0 2 -TZ0 sp2_sp2_13 C0P C0M C0V H21 180.000 5.0 2 -TZ0 const_43 O01 C0E C0O C0J 180.000 10.0 2 -TZ0 const_22 C0D C0C C0E O01 180.000 10.0 2 -TZ0 const_39 C0S C0J C0O C0E 180.000 10.0 2 -TZ0 const_26 C0E C0C C0D O02 180.000 10.0 2 -TZ0 sp2_sp2_3 C0C C0D O02 C0U 180.000 5.0 2 -TZ0 const_31 O02 C0D C0R C0J 180.000 10.0 2 -TZ0 sp3_sp3_24 H6 C0U O02 C0D -60.000 10.0 3 -TZ0 const_35 C0S C0J C0R C0D 180.000 10.0 2 -TZ0 other_tor_1 C0H C0S C0J C0O 90.000 10.0 1 +TZ0 sp2_sp3_1 H1 C0N O01 C0E -60.000 20.0 3 +TZ0 const_0 C0H C0G N09 N04 180.000 0.0 1 +TZ0 const_1 C0B C0A C0G C0H 180.000 0.0 1 +TZ0 const_2 C0K N04 N09 C0G 180.000 0.0 1 +TZ0 const_3 C0G C0A C0F N05 0.000 0.0 1 +TZ0 const_4 C0G C0A C0B N04 0.000 0.0 1 +TZ0 sp2_sp2_1 C0A C0F N05 H10 180.000 5.0 2 +TZ0 const_5 N05 C0F N06 C0L 180.000 0.0 1 +TZ0 const_6 N08 C0L N06 C0F 0.000 0.0 1 +TZ0 const_7 N06 C0L N08 C0B 0.000 0.0 1 +TZ0 const_8 N04 C0B N08 C0L 180.000 0.0 1 +TZ0 sp2_sp2_2 C0C C0E O01 C0N 180.000 5.0 2 +TZ0 const_9 C0A C0B N04 N09 0.000 0.0 1 +TZ0 sp2_sp3_2 N09 N04 C0K C0Q 150.000 20.0 6 +TZ0 sp3_sp3_1 N07 C0I C0K C0Q 180.000 10.0 3 +TZ0 sp3_sp3_2 N04 C0K C0Q C0T -60.000 10.0 3 +TZ0 sp2_sp3_3 C0P N07 C0I C0K 180.000 20.0 6 +TZ0 sp3_sp3_3 C0K C0Q C0T N07 -60.000 10.0 3 +TZ0 sp2_sp3_4 C0P N07 C0T C0Q 180.000 20.0 6 +TZ0 sp2_sp2_3 O03 C0P N07 C0T 0.000 5.0 2 +TZ0 sp2_sp2_4 C0V C0M C0P O03 0.000 5.0 2 +TZ0 sp2_sp2_5 C0P C0M C0V H21 180.000 5.0 2 +TZ0 const_10 O01 C0E C0O C0J 180.000 0.0 1 +TZ0 const_11 C0D C0C C0E O01 180.000 0.0 1 +TZ0 const_12 C0S C0J C0O C0E 180.000 0.0 1 +TZ0 const_13 C0E C0C C0D O02 180.000 0.0 1 +TZ0 sp2_sp2_6 C0C C0D O02 C0U 180.000 5.0 2 +TZ0 const_14 O02 C0D C0R C0J 180.000 0.0 1 +TZ0 sp2_sp3_5 H6 C0U O02 C0D -60.000 20.0 3 +TZ0 const_15 C0S C0J C0R C0D 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -292,76 +350,113 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -TZ0 chir_1 C0K N04 C0I C0Q positive +TZ0 chir_1 C0K N04 C0I C0Q positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -TZ0 plan-1 C0A 0.020 -TZ0 plan-1 C0B 0.020 -TZ0 plan-1 C0F 0.020 -TZ0 plan-1 C0G 0.020 -TZ0 plan-1 C0H 0.020 -TZ0 plan-1 C0K 0.020 -TZ0 plan-1 C0L 0.020 -TZ0 plan-1 H12 0.020 -TZ0 plan-1 N04 0.020 -TZ0 plan-1 N05 0.020 -TZ0 plan-1 N06 0.020 -TZ0 plan-1 N08 0.020 -TZ0 plan-1 N09 0.020 -TZ0 plan-2 C0C 0.020 -TZ0 plan-2 C0D 0.020 -TZ0 plan-2 C0E 0.020 -TZ0 plan-2 C0J 0.020 -TZ0 plan-2 C0O 0.020 -TZ0 plan-2 C0R 0.020 -TZ0 plan-2 C0S 0.020 -TZ0 plan-2 H4 0.020 -TZ0 plan-2 H5 0.020 -TZ0 plan-2 H9 0.020 -TZ0 plan-2 O01 0.020 -TZ0 plan-2 O02 0.020 -TZ0 plan-3 C0F 0.020 -TZ0 plan-3 H10 0.020 -TZ0 plan-3 H11 0.020 -TZ0 plan-3 N05 0.020 -TZ0 plan-4 C0I 0.020 -TZ0 plan-4 C0P 0.020 -TZ0 plan-4 C0T 0.020 -TZ0 plan-4 N07 0.020 -TZ0 plan-5 C0M 0.020 -TZ0 plan-5 C0P 0.020 -TZ0 plan-5 N07 0.020 -TZ0 plan-5 O03 0.020 -TZ0 plan-6 C0M 0.020 -TZ0 plan-6 C0P 0.020 -TZ0 plan-6 C0V 0.020 -TZ0 plan-6 H20 0.020 -TZ0 plan-7 C0M 0.020 -TZ0 plan-7 C0V 0.020 -TZ0 plan-7 H21 0.020 -TZ0 plan-7 H22 0.020 +TZ0 plan-1 C0A 0.020 +TZ0 plan-1 C0B 0.020 +TZ0 plan-1 C0F 0.020 +TZ0 plan-1 C0G 0.020 +TZ0 plan-1 C0H 0.020 +TZ0 plan-1 C0K 0.020 +TZ0 plan-1 N04 0.020 +TZ0 plan-1 N08 0.020 +TZ0 plan-1 N09 0.020 +TZ0 plan-2 C0A 0.020 +TZ0 plan-2 C0B 0.020 +TZ0 plan-2 C0F 0.020 +TZ0 plan-2 C0G 0.020 +TZ0 plan-2 C0L 0.020 +TZ0 plan-2 H12 0.020 +TZ0 plan-2 N04 0.020 +TZ0 plan-2 N05 0.020 +TZ0 plan-2 N06 0.020 +TZ0 plan-2 N08 0.020 +TZ0 plan-3 C0C 0.020 +TZ0 plan-3 C0D 0.020 +TZ0 plan-3 C0E 0.020 +TZ0 plan-3 C0J 0.020 +TZ0 plan-3 C0O 0.020 +TZ0 plan-3 C0R 0.020 +TZ0 plan-3 C0S 0.020 +TZ0 plan-3 H4 0.020 +TZ0 plan-3 H5 0.020 +TZ0 plan-3 H9 0.020 +TZ0 plan-3 O01 0.020 +TZ0 plan-3 O02 0.020 +TZ0 plan-4 C0F 0.020 +TZ0 plan-4 H10 0.020 +TZ0 plan-4 H11 0.020 +TZ0 plan-4 N05 0.020 +TZ0 plan-5 C0I 0.020 +TZ0 plan-5 C0P 0.020 +TZ0 plan-5 C0T 0.020 +TZ0 plan-5 N07 0.020 +TZ0 plan-6 C0M 0.020 +TZ0 plan-6 C0P 0.020 +TZ0 plan-6 N07 0.020 +TZ0 plan-6 O03 0.020 +TZ0 plan-7 C0M 0.020 +TZ0 plan-7 C0P 0.020 +TZ0 plan-7 C0V 0.020 +TZ0 plan-7 H20 0.020 +TZ0 plan-8 C0M 0.020 +TZ0 plan-8 C0V 0.020 +TZ0 plan-8 H21 0.020 +TZ0 plan-8 H22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +TZ0 ring-1 C0G YES +TZ0 ring-1 N09 YES +TZ0 ring-1 C0A YES +TZ0 ring-1 C0B YES +TZ0 ring-1 N04 YES +TZ0 ring-2 C0A YES +TZ0 ring-2 C0F YES +TZ0 ring-2 N06 YES +TZ0 ring-2 C0L YES +TZ0 ring-2 N08 YES +TZ0 ring-2 C0B YES +TZ0 ring-3 C0K NO +TZ0 ring-3 C0I NO +TZ0 ring-3 C0Q NO +TZ0 ring-3 C0T NO +TZ0 ring-3 N07 NO +TZ0 ring-4 C0E YES +TZ0 ring-4 C0O YES +TZ0 ring-4 C0C YES +TZ0 ring-4 C0D YES +TZ0 ring-4 C0R YES +TZ0 ring-4 C0J YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -TZ0 SMILES ACDLabs 12.01 COc1cc(OC)cc(c1)C#Cc3c2c(ncnc2N)n(n3)C4CN(CC4)C([C@H]=C)=O -TZ0 InChI InChI 1.03 InChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m0/s1 -TZ0 InChIKey InChI 1.03 KEIPNCCJPRMIAX-HNNXBMFYSA-N -TZ0 SMILES_CANONICAL CACTVS 3.385 COc1cc(OC)cc(c1)C#Cc2nn([C@H]3CCN(C3)C(=O)C=C)c4ncnc(N)c24 -TZ0 SMILES CACTVS 3.385 COc1cc(OC)cc(c1)C#Cc2nn([CH]3CCN(C3)C(=O)C=C)c4ncnc(N)c24 -TZ0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 COc1cc(cc(c1)OC)C#Cc2c3c(ncnc3n(n2)[C@H]4CCN(C4)C(=O)C=C)N -TZ0 SMILES "OpenEye OEToolkits" 2.0.6 COc1cc(cc(c1)OC)C#Cc2c3c(ncnc3n(n2)C4CCN(C4)C(=O)C=C)N +TZ0 SMILES ACDLabs 12.01 "COc1cc(OC)cc(c1)C#Cc3c2c(ncnc2N)n(n3)C4CN(CC4)C([C@H]=C)=O" +TZ0 InChI InChI 1.03 "InChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m0/s1" +TZ0 InChIKey InChI 1.03 KEIPNCCJPRMIAX-HNNXBMFYSA-N +TZ0 SMILES_CANONICAL CACTVS 3.385 "COc1cc(OC)cc(c1)C#Cc2nn([C@H]3CCN(C3)C(=O)C=C)c4ncnc(N)c24" +TZ0 SMILES CACTVS 3.385 "COc1cc(OC)cc(c1)C#Cc2nn([CH]3CCN(C3)C(=O)C=C)c4ncnc(N)c24" +TZ0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cc(cc(c1)OC)C#Cc2c3c(ncnc3n(n2)[C@H]4CCN(C4)C(=O)C=C)N" +TZ0 SMILES "OpenEye OEToolkits" 2.0.6 "COc1cc(cc(c1)OC)C#Cc2c3c(ncnc3n(n2)C4CCN(C4)C(=O)C=C)N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -TZ0 acedrg 243 "dictionary generator" -TZ0 acedrg_database 11 "data source" -TZ0 rdkit 2017.03.2 "Chemoinformatics tool" -TZ0 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TZ0 acedrg 326 "dictionary generator" +TZ0 acedrg_database 12 "data source" +TZ0 rdkit 2023.03.3 "Chemoinformatics tool" +TZ0 servalcat 0.4.120 'optimization tool' diff --git a/u/U06.cif b/u/U06.cif index 394407159..e3005318d 100644 --- a/u/U06.cif +++ b/u/U06.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,133 +7,191 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -U06 U06 "4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-4-methoxy-phenyl]benzoic acid" NON-POLYMER 51 30 . -# +U06 U06 "4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-4-methoxy-phenyl]benzoic acid" NON-POLYMER 51 30 . + data_comp_U06 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -U06 C4 C CR6 0 35.397 40.345 112.391 -U06 C5 C CR6 0 34.846 39.338 113.254 -U06 C6 C CR6 0 33.591 39.563 113.820 -U06 N1 N NRD6 0 32.928 40.701 113.546 -U06 N3 N NRD6 0 34.709 41.469 112.140 -U06 CAA C CH3 0 32.247 37.445 114.017 -U06 CAB C CH2 0 32.878 38.609 114.742 -U06 C2 C CR6 0 33.502 41.614 112.722 -U06 NAF N NH2 0 32.824 42.736 112.468 -U06 NAI N NH2 0 36.599 40.214 111.802 -U06 CAK C CSP 0 35.575 38.125 113.530 -U06 CAL C CSP 0 36.119 37.090 113.778 -U06 CAM C CH2 0 36.739 35.792 114.065 -U06 CAN C CR6 0 35.759 34.904 114.821 -U06 CAU C CR16 0 34.712 34.304 114.118 -U06 CAO C CR6 0 35.865 34.669 116.206 -U06 OAP O O2 0 36.915 35.301 116.836 -U06 CAQ C CH3 0 37.272 34.965 118.176 -U06 CAR C CR16 0 34.934 33.854 116.845 -U06 CAS C CR16 0 33.903 33.269 116.116 -U06 CAT C CR6 0 33.770 33.477 114.739 -U06 CAV C CR6 0 32.662 32.857 113.965 -U06 CAW C CR16 0 32.325 31.510 114.129 -U06 CAX C CR16 0 31.288 30.935 113.411 -U06 CAY C CR6 0 30.549 31.690 112.504 -U06 CBB C C 0 29.418 31.063 111.721 -U06 OBD O O 0 29.141 31.541 110.603 -U06 OBC O OC -1 28.819 30.096 112.231 -U06 CAZ C CR16 0 30.873 33.032 112.335 -U06 CBA C CR16 0 31.909 33.605 113.055 -U06 H1 H H 0 31.851 36.836 114.663 -U06 H2 H H 0 32.925 36.975 113.503 -U06 H3 H H 0 31.556 37.773 113.417 -U06 H4 H H 0 32.178 39.095 115.228 -U06 H5 H H 0 33.515 38.265 115.404 -U06 H6 H H 0 32.089 42.915 112.915 -U06 H7 H H 0 33.113 43.295 111.855 -U06 H8 H H 0 36.684 40.372 110.944 -U06 H9 H H 0 37.297 39.980 112.279 -U06 H10 H H 0 37.554 35.914 114.587 -U06 H11 H H 0 36.985 35.349 113.229 -U06 H12 H H 0 34.639 34.460 113.190 -U06 H13 H H 0 37.429 34.009 118.240 -U06 H14 H H 0 36.550 35.216 118.776 -U06 H15 H H 0 38.080 35.443 118.424 -U06 H16 H H 0 34.997 33.693 117.770 -U06 H17 H H 0 33.281 32.716 116.564 -U06 H18 H H 0 32.814 30.981 114.738 -U06 H19 H H 0 31.086 30.026 113.539 -U06 H21 H H 0 30.385 33.561 111.728 -U06 H22 H H 0 32.112 34.517 112.925 +U06 C4 C1 C CR6 0 35.346 40.523 112.730 +U06 C5 C2 C CR6 0 34.821 39.401 113.443 +U06 C6 C3 C CR6 0 33.650 39.572 114.182 +U06 N1 N1 N N20 0 33.034 40.767 114.216 +U06 N3 N2 N N20 0 34.716 41.705 112.781 +U06 CAA C4 C CH3 0 32.031 37.633 114.161 +U06 CAB C5 C CH2 0 32.993 38.474 114.973 +U06 C2 C6 C CR6 0 33.594 41.778 113.517 +U06 NAF N3 N NH2 0 32.969 42.976 113.559 +U06 NAI N4 N NH2 0 36.465 40.469 111.990 +U06 CAK C7 C CSP 0 35.483 38.125 113.398 +U06 CAL C8 C CSP 0 36.004 37.049 113.371 +U06 CAM C9 C CH2 0 36.587 35.704 113.352 +U06 CAN C10 C CR6 0 35.790 34.768 114.253 +U06 CAU C11 C CR16 0 34.613 34.220 113.751 +U06 CAO C12 C CR6 0 36.173 34.459 115.564 +U06 OAP O1 O O 0 37.351 35.063 115.987 +U06 CAQ C13 C CH3 0 38.019 34.935 117.246 +U06 CAR C14 C CR16 0 35.385 33.605 116.324 +U06 CAS C15 C CR16 0 34.224 33.068 115.792 +U06 CAT C16 C CR6 0 33.808 33.328 114.481 +U06 CAV C17 C CR6 0 32.520 32.752 113.916 +U06 CAW C18 C CR16 0 31.967 31.554 114.399 +U06 CAX C19 C CR16 0 30.805 31.018 113.876 +U06 CAY C20 C CR6 0 30.145 31.639 112.822 +U06 CBB C21 C C 0 28.864 31.046 112.239 +U06 OBD O2 O O 0 28.301 31.629 111.275 +U06 OBC O3 O OC -1 28.397 29.988 112.737 +U06 CAZ C22 C CR16 0 30.684 32.814 112.310 +U06 CBA C23 C CR16 0 31.849 33.344 112.831 +U06 H1 H1 H H 0 31.653 36.939 114.723 +U06 H2 H2 H H 0 32.504 37.225 113.418 +U06 H3 H3 H H 0 31.318 38.195 113.819 +U06 H4 H4 H H 0 32.499 38.872 115.722 +U06 H5 H5 H H 0 33.679 37.906 115.380 +U06 H6 H6 H H 0 32.232 43.075 114.026 +U06 H7 H7 H H 0 33.296 43.663 113.119 +U06 H8 H8 H H 0 36.746 41.187 111.572 +U06 H9 H9 H H 0 36.930 39.734 111.909 +U06 H10 H10 H H 0 37.521 35.751 113.649 +U06 H11 H11 H H 0 36.576 35.363 112.432 +U06 H12 H12 H H 0 34.381 34.434 112.865 +U06 H13 H13 H H 0 37.430 35.238 117.956 +U06 H14 H14 H H 0 38.825 35.475 117.241 +U06 H15 H15 H H 0 38.253 34.004 117.394 +U06 H16 H16 H H 0 35.632 33.387 117.207 +U06 H17 H17 H H 0 33.714 32.491 116.335 +U06 H18 H18 H H 0 32.384 31.103 115.114 +U06 H19 H19 H H 0 30.462 30.221 114.241 +U06 H21 H21 H H 0 30.258 33.255 111.596 +U06 H22 H22 H H 0 32.174 34.150 112.465 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +U06 C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<4>,1|N<2>,1|N<3>} +U06 C5 C[6a](C[6a]N[6a]C)(C[6a]N[6a]N)(CC){1|C<3>} +U06 C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH){1|N<2>,2|N<3>} +U06 N1 N[6a](C[6a]C[6a]C)(C[6a]N[6a]N){1|C<2>,1|C<3>} +U06 N3 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +U06 CAA C(CC[6a]HH)(H)3 +U06 CAB C(C[6a]C[6a]N[6a])(CH3)(H)2 +U06 C2 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|C<4>,1|N<3>} +U06 NAF N(C[6a]N[6a]2)(H)2 +U06 NAI N(C[6a]C[6a]N[6a])(H)2 +U06 CAK C(C[6a]C[6a]2)(CC) +U06 CAL C(CC[6a]HH)(CC[6a]) +U06 CAM C(C[6a]C[6a]2)(CC)(H)2 +U06 CAN C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|H<1>,2|C<3>} +U06 CAU C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){1|H<1>,1|O<2>,3|C<3>} +U06 CAO C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +U06 OAP O(C[6a]C[6a]2)(CH3) +U06 CAQ C(OC[6a])(H)3 +U06 CAR C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<4>,2|C<3>} +U06 CAS C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +U06 CAT C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,3|H<1>} +U06 CAV C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +U06 CAW C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +U06 CAX C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +U06 CAY C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>} +U06 CBB C(C[6a]C[6a]2)(O)2 +U06 OBD O(CC[6a]O) +U06 OBC O(CC[6a]O) +U06 CAZ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +U06 CBA C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +U06 H1 H(CCHH) +U06 H2 H(CCHH) +U06 H3 H(CCHH) +U06 H4 H(CC[6a]CH) +U06 H5 H(CC[6a]CH) +U06 H6 H(NC[6a]H) +U06 H7 H(NC[6a]H) +U06 H8 H(NC[6a]H) +U06 H9 H(NC[6a]H) +U06 H10 H(CC[6a]CH) +U06 H11 H(CC[6a]CH) +U06 H12 H(C[6a]C[6a]2) +U06 H13 H(CHHO) +U06 H14 H(CHHO) +U06 H15 H(CHHO) +U06 H16 H(C[6a]C[6a]2) +U06 H17 H(C[6a]C[6a]2) +U06 H18 H(C[6a]C[6a]2) +U06 H19 H(C[6a]C[6a]2) +U06 H21 H(C[6a]C[6a]2) +U06 H22 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -U06 CBB OBD DOUBLE n 1.244 0.0200 1.244 0.0200 -U06 C4 NAI SINGLE n 1.343 0.0100 1.343 0.0100 -U06 C4 N3 DOUBLE y 1.339 0.0100 1.339 0.0100 -U06 N3 C2 SINGLE y 1.342 0.0100 1.342 0.0100 -U06 CBB OBC SINGLE n 1.244 0.0200 1.244 0.0200 -U06 CAY CBB SINGLE n 1.498 0.0200 1.498 0.0200 -U06 C2 NAF SINGLE n 1.334 0.0100 1.334 0.0100 -U06 C4 C5 SINGLE y 1.433 0.0100 1.433 0.0100 -U06 CAY CAZ DOUBLE y 1.385 0.0114 1.385 0.0114 -U06 CAZ CBA SINGLE y 1.382 0.0104 1.382 0.0104 -U06 N1 C2 DOUBLE y 1.350 0.0100 1.350 0.0100 -U06 CAX CAY SINGLE y 1.385 0.0114 1.385 0.0114 -U06 CAV CBA DOUBLE y 1.392 0.0129 1.392 0.0129 -U06 C5 CAK SINGLE n 1.439 0.0120 1.439 0.0120 -U06 C5 C6 DOUBLE y 1.376 0.0200 1.376 0.0200 -U06 C6 N1 SINGLE y 1.339 0.0100 1.339 0.0100 -U06 CAK CAL TRIPLE n 1.195 0.0100 1.195 0.0100 -U06 C6 CAB SINGLE n 1.504 0.0100 1.504 0.0100 -U06 CAW CAX DOUBLE y 1.382 0.0104 1.382 0.0104 -U06 CAA CAB SINGLE n 1.509 0.0200 1.509 0.0200 -U06 CAV CAW SINGLE y 1.392 0.0129 1.392 0.0129 -U06 CAT CAV SINGLE n 1.486 0.0100 1.486 0.0100 -U06 CAL CAM SINGLE n 1.466 0.0100 1.466 0.0100 -U06 CAU CAT DOUBLE y 1.395 0.0100 1.395 0.0100 -U06 CAN CAU SINGLE y 1.390 0.0118 1.390 0.0118 -U06 CAM CAN SINGLE n 1.520 0.0100 1.520 0.0100 -U06 CAS CAT SINGLE y 1.398 0.0100 1.398 0.0100 -U06 CAN CAO DOUBLE y 1.398 0.0100 1.398 0.0100 -U06 CAR CAS DOUBLE y 1.390 0.0100 1.390 0.0100 -U06 CAO CAR SINGLE y 1.385 0.0100 1.385 0.0100 -U06 CAO OAP SINGLE n 1.365 0.0147 1.365 0.0147 -U06 OAP CAQ SINGLE n 1.424 0.0117 1.424 0.0117 -U06 CAA H1 SINGLE n 1.089 0.0100 0.972 0.0140 -U06 CAA H2 SINGLE n 1.089 0.0100 0.972 0.0140 -U06 CAA H3 SINGLE n 1.089 0.0100 0.972 0.0140 -U06 CAB H4 SINGLE n 1.089 0.0100 0.981 0.0150 -U06 CAB H5 SINGLE n 1.089 0.0100 0.981 0.0150 -U06 NAF H6 SINGLE n 1.016 0.0100 0.877 0.0200 -U06 NAF H7 SINGLE n 1.016 0.0100 0.877 0.0200 -U06 NAI H8 SINGLE n 1.016 0.0100 0.877 0.0200 -U06 NAI H9 SINGLE n 1.016 0.0100 0.877 0.0200 -U06 CAM H10 SINGLE n 1.089 0.0100 0.977 0.0103 -U06 CAM H11 SINGLE n 1.089 0.0100 0.977 0.0103 -U06 CAU H12 SINGLE n 1.082 0.0130 0.944 0.0200 -U06 CAQ H13 SINGLE n 1.089 0.0100 0.971 0.0157 -U06 CAQ H14 SINGLE n 1.089 0.0100 0.971 0.0157 -U06 CAQ H15 SINGLE n 1.089 0.0100 0.971 0.0157 -U06 CAR H16 SINGLE n 1.082 0.0130 0.943 0.0200 -U06 CAS H17 SINGLE n 1.082 0.0130 0.945 0.0186 -U06 CAW H18 SINGLE n 1.082 0.0130 0.944 0.0200 -U06 CAX H19 SINGLE n 1.082 0.0130 0.941 0.0168 -U06 CAZ H21 SINGLE n 1.082 0.0130 0.941 0.0168 -U06 CBA H22 SINGLE n 1.082 0.0130 0.944 0.0200 +U06 CBB OBD DOUBLE n 1.255 0.0175 1.255 0.0175 +U06 C4 NAI SINGLE n 1.340 0.0100 1.340 0.0100 +U06 C4 N3 DOUBLE y 1.340 0.0100 1.340 0.0100 +U06 N3 C2 SINGLE y 1.343 0.0100 1.343 0.0100 +U06 CBB OBC SINGLE n 1.255 0.0175 1.255 0.0175 +U06 CAY CBB SINGLE n 1.507 0.0165 1.507 0.0165 +U06 C2 NAF SINGLE n 1.350 0.0100 1.350 0.0100 +U06 C4 C5 SINGLE y 1.426 0.0115 1.426 0.0115 +U06 CAY CAZ DOUBLE y 1.388 0.0140 1.388 0.0140 +U06 CAZ CBA SINGLE y 1.382 0.0137 1.382 0.0137 +U06 N1 C2 DOUBLE y 1.350 0.0100 1.350 0.0100 +U06 CAX CAY SINGLE y 1.388 0.0140 1.388 0.0140 +U06 CAV CBA DOUBLE y 1.395 0.0130 1.395 0.0130 +U06 C5 CAK SINGLE n 1.437 0.0100 1.437 0.0100 +U06 C5 C6 DOUBLE y 1.392 0.0100 1.392 0.0100 +U06 C6 N1 SINGLE y 1.344 0.0128 1.344 0.0128 +U06 CAK CAL TRIPLE n 1.195 0.0153 1.195 0.0153 +U06 C6 CAB SINGLE n 1.501 0.0100 1.501 0.0100 +U06 CAW CAX DOUBLE y 1.382 0.0137 1.382 0.0137 +U06 CAA CAB SINGLE n 1.512 0.0200 1.512 0.0200 +U06 CAV CAW SINGLE y 1.395 0.0130 1.395 0.0130 +U06 CAT CAV SINGLE n 1.486 0.0138 1.486 0.0138 +U06 CAL CAM SINGLE n 1.466 0.0100 1.466 0.0100 +U06 CAU CAT DOUBLE y 1.400 0.0100 1.400 0.0100 +U06 CAN CAU SINGLE y 1.388 0.0148 1.388 0.0148 +U06 CAM CAN SINGLE n 1.521 0.0100 1.521 0.0100 +U06 CAS CAT SINGLE y 1.395 0.0100 1.395 0.0100 +U06 CAN CAO DOUBLE y 1.398 0.0100 1.398 0.0100 +U06 CAR CAS DOUBLE y 1.387 0.0100 1.387 0.0100 +U06 CAO CAR SINGLE y 1.385 0.0100 1.385 0.0100 +U06 CAO OAP SINGLE n 1.370 0.0173 1.370 0.0173 +U06 OAP CAQ SINGLE n 1.424 0.0142 1.424 0.0142 +U06 CAA H1 SINGLE n 1.092 0.0100 0.970 0.0138 +U06 CAA H2 SINGLE n 1.092 0.0100 0.970 0.0138 +U06 CAA H3 SINGLE n 1.092 0.0100 0.970 0.0138 +U06 CAB H4 SINGLE n 1.092 0.0100 0.981 0.0200 +U06 CAB H5 SINGLE n 1.092 0.0100 0.981 0.0200 +U06 NAF H6 SINGLE n 1.013 0.0120 0.877 0.0200 +U06 NAF H7 SINGLE n 1.013 0.0120 0.877 0.0200 +U06 NAI H8 SINGLE n 1.013 0.0120 0.875 0.0200 +U06 NAI H9 SINGLE n 1.013 0.0120 0.875 0.0200 +U06 CAM H10 SINGLE n 1.092 0.0100 0.981 0.0102 +U06 CAM H11 SINGLE n 1.092 0.0100 0.981 0.0102 +U06 CAU H12 SINGLE n 1.085 0.0150 0.943 0.0173 +U06 CAQ H13 SINGLE n 1.092 0.0100 0.971 0.0159 +U06 CAQ H14 SINGLE n 1.092 0.0100 0.971 0.0159 +U06 CAQ H15 SINGLE n 1.092 0.0100 0.971 0.0159 +U06 CAR H16 SINGLE n 1.085 0.0150 0.944 0.0200 +U06 CAS H17 SINGLE n 1.085 0.0150 0.945 0.0190 +U06 CAW H18 SINGLE n 1.085 0.0150 0.945 0.0145 +U06 CAX H19 SINGLE n 1.085 0.0150 0.942 0.0169 +U06 CAZ H21 SINGLE n 1.085 0.0150 0.942 0.0169 +U06 CBA H22 SINGLE n 1.085 0.0150 0.945 0.0145 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -142,92 +199,93 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -U06 NAI C4 N3 117.395 1.55 -U06 NAI C4 C5 121.629 1.50 -U06 N3 C4 C5 120.975 1.50 -U06 C4 C5 CAK 120.054 1.50 -U06 C4 C5 C6 119.892 1.50 -U06 CAK C5 C6 120.054 1.50 -U06 C5 C6 N1 120.348 1.50 -U06 C5 C6 CAB 123.654 3.00 -U06 N1 C6 CAB 115.998 1.50 -U06 C2 N1 C6 117.291 1.50 -U06 C4 N3 C2 117.338 1.50 -U06 CAB CAA H1 109.510 1.50 -U06 CAB CAA H2 109.510 1.50 -U06 CAB CAA H3 109.510 1.50 -U06 H1 CAA H2 109.417 1.50 -U06 H1 CAA H3 109.417 1.50 -U06 H2 CAA H3 109.417 1.50 -U06 C6 CAB CAA 113.109 2.01 -U06 C6 CAB H4 108.900 1.50 -U06 C6 CAB H5 108.900 1.50 -U06 CAA CAB H4 108.961 1.50 -U06 CAA CAB H5 108.961 1.50 -U06 H4 CAB H5 107.833 1.50 -U06 N3 C2 NAF 117.794 1.50 -U06 N3 C2 N1 124.155 1.50 -U06 NAF C2 N1 118.051 1.50 -U06 C2 NAF H6 119.826 1.50 -U06 C2 NAF H7 119.826 1.50 -U06 H6 NAF H7 120.348 1.96 -U06 C4 NAI H8 119.860 1.50 -U06 C4 NAI H9 119.860 1.50 -U06 H8 NAI H9 120.280 1.85 -U06 C5 CAK CAL 176.822 1.59 -U06 CAK CAL CAM 180.000 3.00 -U06 CAL CAM CAN 110.391 2.26 -U06 CAL CAM H10 110.098 1.50 -U06 CAL CAM H11 110.098 1.50 -U06 CAN CAM H10 108.985 1.50 -U06 CAN CAM H11 108.985 1.50 -U06 H10 CAM H11 107.820 1.50 -U06 CAU CAN CAM 120.736 1.50 -U06 CAU CAN CAO 118.132 1.50 -U06 CAM CAN CAO 121.132 1.50 -U06 CAT CAU CAN 121.478 1.50 -U06 CAT CAU H12 119.218 1.50 -U06 CAN CAU H12 119.304 1.50 -U06 CAN CAO CAR 120.642 1.50 -U06 CAN CAO OAP 115.353 1.50 -U06 CAR CAO OAP 124.006 1.50 -U06 CAO OAP CAQ 118.009 1.50 -U06 OAP CAQ H13 109.428 1.50 -U06 OAP CAQ H14 109.428 1.50 -U06 OAP CAQ H15 109.428 1.50 -U06 H13 CAQ H14 109.509 1.50 -U06 H13 CAQ H15 109.509 1.50 -U06 H14 CAQ H15 109.509 1.50 -U06 CAS CAR CAO 120.113 1.50 -U06 CAS CAR H16 119.927 1.50 -U06 CAO CAR H16 119.960 1.50 -U06 CAT CAS CAR 121.923 1.50 -U06 CAT CAS H17 119.181 1.50 -U06 CAR CAS H17 118.895 1.50 -U06 CAV CAT CAU 121.010 1.50 -U06 CAV CAT CAS 121.278 1.50 -U06 CAU CAT CAS 117.712 1.50 -U06 CBA CAV CAW 117.666 1.50 -U06 CBA CAV CAT 121.167 1.50 -U06 CAW CAV CAT 121.167 1.50 -U06 CAX CAW CAV 121.168 1.50 -U06 CAX CAW H18 119.409 1.50 -U06 CAV CAW H18 119.424 1.50 -U06 CAY CAX CAW 120.499 1.50 -U06 CAY CAX H19 119.866 1.50 -U06 CAW CAX H19 119.635 1.50 -U06 CBB CAY CAZ 120.500 1.50 -U06 CBB CAY CAX 120.500 1.50 -U06 CAZ CAY CAX 119.000 1.50 -U06 OBD CBB OBC 124.418 1.50 -U06 OBD CBB CAY 117.791 1.50 -U06 OBC CBB CAY 117.791 1.50 -U06 CAY CAZ CBA 120.499 1.50 -U06 CAY CAZ H21 119.866 1.50 -U06 CBA CAZ H21 119.635 1.50 -U06 CAZ CBA CAV 121.168 1.50 -U06 CAZ CBA H22 119.409 1.50 -U06 CAV CBA H22 119.424 1.50 +U06 NAI C4 N3 117.095 1.50 +U06 NAI C4 C5 122.435 1.50 +U06 N3 C4 C5 120.470 1.50 +U06 C4 C5 CAK 120.298 1.50 +U06 C4 C5 C6 119.549 2.35 +U06 CAK C5 C6 120.153 2.34 +U06 C5 C6 N1 120.490 1.50 +U06 C5 C6 CAB 122.658 1.50 +U06 N1 C6 CAB 116.852 2.16 +U06 C2 N1 C6 116.811 1.50 +U06 C4 N3 C2 116.740 1.50 +U06 CAB CAA H1 109.516 1.50 +U06 CAB CAA H2 109.516 1.50 +U06 CAB CAA H3 109.516 1.50 +U06 H1 CAA H2 109.418 1.57 +U06 H1 CAA H3 109.418 1.57 +U06 H2 CAA H3 109.418 1.57 +U06 C6 CAB CAA 112.756 3.00 +U06 C6 CAB H4 108.956 1.50 +U06 C6 CAB H5 108.956 1.50 +U06 CAA CAB H4 109.226 3.00 +U06 CAA CAB H5 109.226 3.00 +U06 H4 CAB H5 106.738 3.00 +U06 N3 C2 NAF 116.812 1.50 +U06 N3 C2 N1 125.941 1.50 +U06 NAF C2 N1 117.248 1.50 +U06 C2 NAF H6 119.879 3.00 +U06 C2 NAF H7 119.879 3.00 +U06 H6 NAF H7 120.242 3.00 +U06 C4 NAI H8 119.897 3.00 +U06 C4 NAI H9 119.897 3.00 +U06 H8 NAI H9 120.206 3.00 +U06 C5 CAK CAL 180.000 3.00 +U06 CAK CAL CAM 180.000 3.00 +U06 CAL CAM CAN 111.099 3.00 +U06 CAL CAM H10 108.778 1.50 +U06 CAL CAM H11 108.778 1.50 +U06 CAN CAM H10 109.100 1.50 +U06 CAN CAM H11 109.100 1.50 +U06 H10 CAM H11 108.071 1.50 +U06 CAU CAN CAM 121.052 2.39 +U06 CAU CAN CAO 118.191 1.50 +U06 CAM CAN CAO 120.756 3.00 +U06 CAT CAU CAN 121.726 1.50 +U06 CAT CAU H12 119.493 1.50 +U06 CAN CAU H12 118.781 1.50 +U06 CAN CAO CAR 120.554 1.50 +U06 CAN CAO OAP 115.409 1.50 +U06 CAR CAO OAP 124.037 1.50 +U06 CAO OAP CAQ 117.934 2.75 +U06 OAP CAQ H13 109.437 1.50 +U06 OAP CAQ H14 109.437 1.50 +U06 OAP CAQ H15 109.437 1.50 +U06 H13 CAQ H14 109.501 1.55 +U06 H13 CAQ H15 109.501 1.55 +U06 H14 CAQ H15 109.501 1.55 +U06 CAS CAR CAO 120.008 1.50 +U06 CAS CAR H16 119.995 1.50 +U06 CAO CAR H16 119.998 1.50 +U06 CAT CAS CAR 121.858 1.50 +U06 CAT CAS H17 119.202 1.50 +U06 CAR CAS H17 118.941 1.50 +U06 CAV CAT CAU 121.151 1.50 +U06 CAV CAT CAS 121.187 1.50 +U06 CAU CAT CAS 117.663 1.50 +U06 CBA CAV CAW 117.783 1.50 +U06 CBA CAV CAT 121.108 1.50 +U06 CAW CAV CAT 121.108 1.50 +U06 CAX CAW CAV 121.192 1.50 +U06 CAX CAW H18 119.393 1.50 +U06 CAV CAW H18 119.416 1.50 +U06 CAY CAX CAW 120.278 1.50 +U06 CAY CAX H19 119.989 1.50 +U06 CAW CAX H19 119.733 1.50 +U06 CBB CAY CAZ 120.361 1.50 +U06 CBB CAY CAX 120.361 1.50 +U06 CAZ CAY CAX 119.277 1.50 +U06 OBD CBB OBC 124.364 2.43 +U06 OBD CBB CAY 117.818 1.93 +U06 OBC CBB CAY 117.818 1.93 +U06 CAY CAZ CBA 120.278 1.50 +U06 CAY CAZ H21 119.989 1.50 +U06 CBA CAZ H21 119.733 1.50 +U06 CAZ CBA CAV 121.192 1.50 +U06 CAZ CBA H22 119.393 1.50 +U06 CAV CBA H22 119.416 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -238,105 +296,129 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -U06 const_56 NAI C4 C5 CAK 0.000 10.0 2 -U06 const_sp2_sp2_2 NAI C4 N3 C2 180.000 5.0 2 -U06 sp2_sp2_3 N3 C4 NAI H8 0.000 5.0 2 -U06 other_tor_3 C5 CAK CAL CAM 180.000 10.0 1 -U06 sp3_sp3_10 CAK CAL CAM CAN 180.000 10.0 3 -U06 sp2_sp3_8 CAU CAN CAM CAL -90.000 10.0 6 -U06 const_15 CAM CAN CAU CAT 180.000 10.0 2 -U06 const_64 CAM CAN CAO OAP 0.000 10.0 2 -U06 const_19 CAV CAT CAU CAN 180.000 10.0 2 -U06 sp2_sp2_17 CAN CAO OAP CAQ 180.000 5.0 2 -U06 const_31 OAP CAO CAR CAS 180.000 10.0 2 -U06 sp3_sp3_14 H13 CAQ OAP CAO -60.000 10.0 3 -U06 const_25 CAO CAR CAS CAT 0.000 10.0 2 -U06 const_22 CAR CAS CAT CAV 180.000 10.0 2 -U06 other_tor_1 CAL CAK C5 C4 90.000 10.0 1 -U06 const_12 CAK C5 C6 CAB 0.000 10.0 2 -U06 sp2_sp2_13 CAU CAT CAV CBA 180.000 5.0 2 -U06 const_57 CBA CAV CAW CAX 0.000 10.0 2 -U06 const_33 CAW CAV CBA CAZ 0.000 10.0 2 -U06 const_49 CAV CAW CAX CAY 0.000 10.0 2 -U06 const_46 CAW CAX CAY CBB 180.000 10.0 2 -U06 sp2_sp2_5 CAZ CAY CBB OBD 180.000 5.0 2 -U06 const_43 CBB CAY CAZ CBA 180.000 10.0 2 -U06 const_37 CAY CAZ CBA CAV 0.000 10.0 2 -U06 const_sp2_sp2_8 CAB C6 N1 C2 180.000 5.0 2 -U06 sp2_sp3_2 C5 C6 CAB CAA -90.000 10.0 6 -U06 const_sp2_sp2_6 NAF C2 N1 C6 180.000 5.0 2 -U06 const_sp2_sp2_4 NAF C2 N3 C4 180.000 5.0 2 -U06 sp3_sp3_1 H1 CAA CAB C6 180.000 10.0 3 -U06 sp2_sp2_9 N3 C2 NAF H6 180.000 5.0 2 +U06 const_0 NAI C4 C5 CAK 0.000 0.0 1 +U06 const_1 NAI C4 N3 C2 180.000 0.0 1 +U06 sp2_sp2_1 N3 C4 NAI H8 0.000 5.0 2 +U06 sp2_sp3_1 CAU CAN CAM CAL -90.000 20.0 6 +U06 const_2 CAM CAN CAU CAT 180.000 0.0 1 +U06 const_3 CAM CAN CAO OAP 0.000 0.0 1 +U06 const_4 CAV CAT CAU CAN 180.000 0.0 1 +U06 sp2_sp2_2 CAN CAO OAP CAQ 180.000 5.0 2 +U06 const_5 OAP CAO CAR CAS 180.000 0.0 1 +U06 sp2_sp3_2 H13 CAQ OAP CAO -60.000 20.0 3 +U06 const_6 CAO CAR CAS CAT 0.000 0.0 1 +U06 const_7 CAR CAS CAT CAV 180.000 0.0 1 +U06 const_8 CAK C5 C6 CAB 0.000 0.0 1 +U06 sp2_sp2_3 CAU CAT CAV CBA 180.000 5.0 2 +U06 const_9 CBA CAV CAW CAX 0.000 0.0 1 +U06 const_10 CAW CAV CBA CAZ 0.000 0.0 1 +U06 const_11 CAV CAW CAX CAY 0.000 0.0 1 +U06 const_12 CAW CAX CAY CBB 180.000 0.0 1 +U06 sp2_sp2_4 CAZ CAY CBB OBD 180.000 5.0 2 +U06 const_13 CBB CAY CAZ CBA 180.000 0.0 1 +U06 const_14 CAY CAZ CBA CAV 0.000 0.0 1 +U06 const_15 CAB C6 N1 C2 180.000 0.0 1 +U06 sp2_sp3_3 C5 C6 CAB CAA -90.000 20.0 6 +U06 const_16 NAF C2 N1 C6 180.000 0.0 1 +U06 const_17 NAF C2 N3 C4 180.000 0.0 1 +U06 sp3_sp3_1 H1 CAA CAB C6 180.000 10.0 3 +U06 sp2_sp2_5 N3 C2 NAF H6 180.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -U06 plan-1 C2 0.020 -U06 plan-1 C4 0.020 -U06 plan-1 C5 0.020 -U06 plan-1 C6 0.020 -U06 plan-1 CAB 0.020 -U06 plan-1 CAK 0.020 -U06 plan-1 N1 0.020 -U06 plan-1 N3 0.020 -U06 plan-1 NAF 0.020 -U06 plan-1 NAI 0.020 -U06 plan-2 CAM 0.020 -U06 plan-2 CAN 0.020 -U06 plan-2 CAO 0.020 -U06 plan-2 CAR 0.020 -U06 plan-2 CAS 0.020 -U06 plan-2 CAT 0.020 -U06 plan-2 CAU 0.020 -U06 plan-2 CAV 0.020 -U06 plan-2 H12 0.020 -U06 plan-2 H16 0.020 -U06 plan-2 H17 0.020 -U06 plan-2 OAP 0.020 -U06 plan-3 CAT 0.020 -U06 plan-3 CAV 0.020 -U06 plan-3 CAW 0.020 -U06 plan-3 CAX 0.020 -U06 plan-3 CAY 0.020 -U06 plan-3 CAZ 0.020 -U06 plan-3 CBA 0.020 -U06 plan-3 CBB 0.020 -U06 plan-3 H18 0.020 -U06 plan-3 H19 0.020 -U06 plan-3 H21 0.020 -U06 plan-3 H22 0.020 -U06 plan-4 C2 0.020 -U06 plan-4 H6 0.020 -U06 plan-4 H7 0.020 -U06 plan-4 NAF 0.020 -U06 plan-5 C4 0.020 -U06 plan-5 H8 0.020 -U06 plan-5 H9 0.020 -U06 plan-5 NAI 0.020 -U06 plan-6 CAY 0.020 -U06 plan-6 CBB 0.020 -U06 plan-6 OBC 0.020 -U06 plan-6 OBD 0.020 +U06 plan-1 C2 0.020 +U06 plan-1 C4 0.020 +U06 plan-1 C5 0.020 +U06 plan-1 C6 0.020 +U06 plan-1 CAB 0.020 +U06 plan-1 CAK 0.020 +U06 plan-1 N1 0.020 +U06 plan-1 N3 0.020 +U06 plan-1 NAF 0.020 +U06 plan-1 NAI 0.020 +U06 plan-2 CAM 0.020 +U06 plan-2 CAN 0.020 +U06 plan-2 CAO 0.020 +U06 plan-2 CAR 0.020 +U06 plan-2 CAS 0.020 +U06 plan-2 CAT 0.020 +U06 plan-2 CAU 0.020 +U06 plan-2 CAV 0.020 +U06 plan-2 H12 0.020 +U06 plan-2 H16 0.020 +U06 plan-2 H17 0.020 +U06 plan-2 OAP 0.020 +U06 plan-3 CAT 0.020 +U06 plan-3 CAV 0.020 +U06 plan-3 CAW 0.020 +U06 plan-3 CAX 0.020 +U06 plan-3 CAY 0.020 +U06 plan-3 CAZ 0.020 +U06 plan-3 CBA 0.020 +U06 plan-3 CBB 0.020 +U06 plan-3 H18 0.020 +U06 plan-3 H19 0.020 +U06 plan-3 H21 0.020 +U06 plan-3 H22 0.020 +U06 plan-4 C2 0.020 +U06 plan-4 H6 0.020 +U06 plan-4 H7 0.020 +U06 plan-4 NAF 0.020 +U06 plan-5 C4 0.020 +U06 plan-5 H8 0.020 +U06 plan-5 H9 0.020 +U06 plan-5 NAI 0.020 +U06 plan-6 CAY 0.020 +U06 plan-6 CBB 0.020 +U06 plan-6 OBC 0.020 +U06 plan-6 OBD 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +U06 ring-1 C4 YES +U06 ring-1 C5 YES +U06 ring-1 C6 YES +U06 ring-1 N1 YES +U06 ring-1 N3 YES +U06 ring-1 C2 YES +U06 ring-2 CAN YES +U06 ring-2 CAU YES +U06 ring-2 CAO YES +U06 ring-2 CAR YES +U06 ring-2 CAS YES +U06 ring-2 CAT YES +U06 ring-3 CAV YES +U06 ring-3 CAW YES +U06 ring-3 CAX YES +U06 ring-3 CAY YES +U06 ring-3 CAZ YES +U06 ring-3 CBA YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -U06 InChI InChI 1.03 InChI=1S/C23H22N4O3/c1-3-19-18(21(24)27-23(25)26-19)6-4-5-17-13-16(11-12-20(17)30-2)14-7-9-15(10-8-14)22(28)29/h7-13H,3,5H2,1-2H3,(H,28,29)(H4,24,25,26,27) -U06 InChIKey InChI 1.03 KQGRJTMRAQWNLV-UHFFFAOYSA-N -U06 SMILES_CANONICAL CACTVS 3.385 CCc1nc(N)nc(N)c1C#CCc2cc(ccc2OC)c3ccc(cc3)C(O)=O -U06 SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1C#CCc2cc(ccc2OC)c3ccc(cc3)C(O)=O -U06 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3ccc(cc3)C(=O)O -U06 SMILES "OpenEye OEToolkits" 2.0.4 CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3ccc(cc3)C(=O)O +U06 InChI InChI 1.03 "InChI=1S/C23H22N4O3/c1-3-19-18(21(24)27-23(25)26-19)6-4-5-17-13-16(11-12-20(17)30-2)14-7-9-15(10-8-14)22(28)29/h7-13H,3,5H2,1-2H3,(H,28,29)(H4,24,25,26,27)" +U06 InChIKey InChI 1.03 KQGRJTMRAQWNLV-UHFFFAOYSA-N +U06 SMILES_CANONICAL CACTVS 3.385 "CCc1nc(N)nc(N)c1C#CCc2cc(ccc2OC)c3ccc(cc3)C(O)=O" +U06 SMILES CACTVS 3.385 "CCc1nc(N)nc(N)c1C#CCc2cc(ccc2OC)c3ccc(cc3)C(O)=O" +U06 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3ccc(cc3)C(=O)O" +U06 SMILES "OpenEye OEToolkits" 2.0.4 "CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3ccc(cc3)C(=O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -U06 acedrg 243 "dictionary generator" -U06 acedrg_database 11 "data source" -U06 rdkit 2017.03.2 "Chemoinformatics tool" -U06 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +U06 acedrg 326 "dictionary generator" +U06 acedrg_database 12 "data source" +U06 rdkit 2023.03.3 "Chemoinformatics tool" +U06 servalcat 0.4.120 'optimization tool' diff --git a/u/U08.cif b/u/U08.cif index 086ff81de..e0a85ce50 100644 --- a/u/U08.cif +++ b/u/U08.cif @@ -7,99 +7,139 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -U08 U08 (2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolane-2-carbonitrile NON-POLYMER 34 21 . +U08 U08 "(2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolane-2-carbonitrile" NON-POLYMER 34 21 . data_comp_U08 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -U08 C8 C CSP 0 16.972 -0.749 3.420 -U08 C5 C CR5 0 18.653 -1.880 4.777 -U08 C6 C CH2 0 19.166 -4.181 1.386 -U08 N1 N NT 0 18.961 -3.080 5.437 -U08 C2 C CH1 0 19.245 -1.131 2.444 -U08 N3 N NSP 0 16.078 -0.028 3.470 -U08 C4 C CH1 0 18.202 -3.019 1.454 -U08 O2 O OH1 0 19.357 0.285 2.465 -U08 N2 N NRD6 0 18.844 -4.367 4.931 -U08 O4 O OH1 0 19.519 -4.482 0.043 -U08 N4 N NRD6 0 19.664 -5.112 7.083 -U08 C7 C CR15 0 18.927 -0.843 5.657 -U08 C1 C CT 0 18.142 -1.654 3.381 -U08 C10 C CR15 0 19.386 -1.363 6.849 -U08 C11 C CR6 0 19.776 -3.827 7.574 -U08 C12 C CR16 0 19.217 -5.336 5.823 -U08 C3 C CH1 0 18.815 -1.664 1.076 -U08 C9 C CR56 0 19.409 -2.760 6.716 -U08 N5 N NH2 0 20.219 -3.656 8.815 -U08 O1 O O2 0 17.724 -2.888 2.809 -U08 O3 O OH1 0 17.870 -0.838 0.406 -U08 H1 H H 0 18.752 -4.971 1.797 -U08 H2 H H 0 19.976 -3.961 1.893 -U08 H3 H H 0 20.115 -1.534 2.685 -U08 H4 H H 0 17.437 -3.206 0.860 -U08 H5 H H 0 19.831 0.516 3.130 -U08 H6 H H 0 20.025 -5.163 0.037 -U08 H7 H H 0 18.808 0.071 5.461 -U08 H8 H H 0 19.638 -0.869 7.613 -U08 H9 H H 0 19.159 -6.239 5.535 -U08 H10 H H 0 19.613 -1.801 0.503 -U08 H11 H H 0 19.970 -4.204 9.446 -U08 H12 H H 0 20.758 -2.996 8.998 -U08 H13 H H 0 18.290 -0.254 -0.046 +U08 C8 C1 C CSP 0 0.130 -2.320 0.370 +U08 C5 C2 C CR5 0 0.797 -0.146 -0.485 +U08 C6 C3 C CH2 0 -3.357 -0.162 -1.688 +U08 N1 N1 N NH0 0 1.864 0.164 0.289 +U08 C2 C4 C CH1 0 -1.272 -0.283 0.986 +U08 N3 N2 N NSP 0 0.523 -3.335 0.703 +U08 C4 C5 C CH1 0 -2.640 -1.152 -0.792 +U08 O2 O1 O OH1 0 -0.834 -0.505 2.322 +U08 N2 N3 N N20 0 2.165 -0.175 1.603 +U08 O4 O2 O OH1 0 -4.766 -0.267 -1.573 +U08 N4 N4 N N20 0 4.165 1.017 1.497 +U08 C7 C6 C CR15 0 0.994 0.463 -1.749 +U08 C1 C7 C CT 0 -0.384 -0.990 -0.066 +U08 C10 C8 C CR15 0 2.189 1.135 -1.710 +U08 C11 C9 C CR6 0 3.917 1.392 0.174 +U08 C12 C10 C CR16 0 3.291 0.250 2.173 +U08 C3 C11 C CH1 0 -2.667 -0.868 0.719 +U08 C9 C12 C CR56 0 2.731 0.950 -0.441 +U08 N5 N5 N NH2 0 4.820 2.150 -0.436 +U08 O1 O3 O O2 0 -1.245 -1.193 -1.182 +U08 O3 O4 O OH1 0 -2.912 -2.077 1.430 +U08 H1 H1 H H 0 -3.080 0.752 -1.462 +U08 H2 H2 H H 0 -3.097 -0.328 -2.617 +U08 H3 H3 H H 0 -1.271 0.690 0.797 +U08 H4 H4 H H 0 -3.024 -2.051 -0.951 +U08 H5 H5 H H 0 -0.101 -0.115 2.450 +U08 H6 H6 H H 0 -5.128 0.299 -2.088 +U08 H7 H7 H H 0 0.405 0.410 -2.484 +U08 H8 H8 H H 0 2.572 1.630 -2.414 +U08 H9 H9 H H 0 3.478 0.011 3.058 +U08 H10 H10 H H 0 -3.356 -0.194 0.957 +U08 H11 H11 H H 0 5.550 2.403 -0.008 +U08 H12 H12 H H 0 4.706 2.411 -1.271 +U08 H13 H13 H H 0 -3.047 -1.920 2.246 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +U08 C8 C(C[5]C[5a]C[5]O[5])(N) +U08 C5 C[5a](N[5a,6]C[5a,6]N[6])(C[5]C[5]O[5]C)(C[5a]C[5a]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>} +U08 C6 C(C[5]C[5]O[5]H)(OH)(H)2 +U08 N1 N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C[5])(N[6]C[6]){1|C<2>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +U08 C2 C[5](C[5]C[5a]O[5]C)(C[5]C[5]HO)(OH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>} +U08 N3 N(CC[5]) +U08 C4 C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|C<2>,1|C<3>,1|H<1>,1|O<2>} +U08 O2 O(C[5]C[5]2H)(H) +U08 N2 N[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]H){1|C<4>,3|C<3>} +U08 O4 O(CC[5]HH)(H) +U08 N4 N[6](C[6]C[5a,6]N)(C[6]N[6]H){1|C<3>,1|N<3>} +U08 C7 C[5a](C[5a]N[5a,6]C[5])(C[5a]C[5a,6]H)(H){1|C<2>,1|C<3>,1|C<4>,1|N<2>,1|O<2>} +U08 C1 C[5](C[5a]N[5a,6]C[5a])(C[5]C[5]HO)(O[5]C[5])(CN){1|C<4>,1|N<2>,1|O<2>,2|C<3>,3|H<1>} +U08 C10 C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|N<2>} +U08 C11 C[6](C[5a,6]N[5a,6]C[5a])(N[6]C[6])(NHH){1|N<2>,2|C<3>,2|H<1>} +U08 C12 C[6](N[6]N[5a,6])(N[6]C[6])(H){1|N<3>,2|C<3>} +U08 C3 C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|C<2>,1|C<3>} +U08 C9 C[5a,6](N[5a,6]C[5a]N[6])(C[5a]C[5a]H)(C[6]N[6]N){1|C<3>,1|C<4>,1|H<1>} +U08 N5 N(C[6]C[5a,6]N[6])(H)2 +U08 O1 O[5](C[5]C[5a]C[5]C)(C[5]C[5]CH){1|C<3>,1|N<3>,2|H<1>,2|O<2>} +U08 O3 O(C[5]C[5]2H)(H) +U08 H1 H(CC[5]HO) +U08 H2 H(CC[5]HO) +U08 H3 H(C[5]C[5]2O) +U08 H4 H(C[5]C[5]O[5]C) +U08 H5 H(OC[5]) +U08 H6 H(OC) +U08 H7 H(C[5a]C[5a]2) +U08 H8 H(C[5a]C[5a,6]C[5a]) +U08 H9 H(C[6]N[6]2) +U08 H10 H(C[5]C[5]2O) +U08 H11 H(NC[6]H) +U08 H12 H(NC[6]H) +U08 H13 H(OC[5]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -U08 C6 O4 SINGLE n 1.421 0.0131 1.421 0.0131 -U08 C3 O3 SINGLE n 1.422 0.0100 1.422 0.0100 -U08 C6 C4 SINGLE n 1.511 0.0118 1.511 0.0118 -U08 C4 C3 SINGLE n 1.535 0.0100 1.535 0.0100 -U08 C2 C3 SINGLE n 1.531 0.0122 1.531 0.0122 -U08 C4 O1 SINGLE n 1.440 0.0122 1.440 0.0122 -U08 C2 O2 SINGLE n 1.419 0.0112 1.419 0.0112 -U08 C2 C1 SINGLE n 1.533 0.0163 1.533 0.0163 -U08 C1 O1 SINGLE n 1.419 0.0137 1.419 0.0137 -U08 C8 C1 SINGLE n 1.476 0.0137 1.476 0.0137 -U08 C5 C1 SINGLE n 1.498 0.0113 1.498 0.0113 -U08 C8 N3 TRIPLE n 1.149 0.0200 1.149 0.0200 -U08 C5 C7 DOUBLE y 1.373 0.0200 1.373 0.0200 -U08 C5 N1 SINGLE y 1.387 0.0200 1.387 0.0200 -U08 C7 C10 SINGLE y 1.379 0.0129 1.379 0.0129 -U08 N1 N2 SINGLE y 1.389 0.0100 1.389 0.0100 -U08 N2 C12 DOUBLE y 1.352 0.0200 1.352 0.0200 -U08 N1 C9 SINGLE y 1.413 0.0200 1.413 0.0200 -U08 N4 C12 SINGLE y 1.331 0.0166 1.331 0.0166 -U08 C10 C9 DOUBLE y 1.413 0.0188 1.413 0.0188 -U08 C11 C9 SINGLE y 1.409 0.0200 1.409 0.0200 -U08 N4 C11 DOUBLE y 1.345 0.0200 1.345 0.0200 -U08 C11 N5 SINGLE n 1.328 0.0120 1.328 0.0120 -U08 C6 H1 SINGLE n 1.089 0.0100 0.981 0.0200 -U08 C6 H2 SINGLE n 1.089 0.0100 0.981 0.0200 -U08 C2 H3 SINGLE n 1.089 0.0100 0.988 0.0200 -U08 C4 H4 SINGLE n 1.089 0.0100 0.986 0.0200 -U08 O2 H5 SINGLE n 0.970 0.0120 0.849 0.0200 -U08 O4 H6 SINGLE n 0.970 0.0120 0.848 0.0200 -U08 C7 H7 SINGLE n 1.082 0.0130 0.942 0.0153 -U08 C10 H8 SINGLE n 1.082 0.0130 0.944 0.0107 -U08 C12 H9 SINGLE n 1.082 0.0130 0.950 0.0108 -U08 C3 H10 SINGLE n 1.089 0.0100 0.992 0.0200 -U08 N5 H11 SINGLE n 1.016 0.0100 0.872 0.0200 -U08 N5 H12 SINGLE n 1.016 0.0100 0.872 0.0200 -U08 O3 H13 SINGLE n 0.970 0.0120 0.849 0.0200 +U08 C6 O4 SINGLE n 1.418 0.0110 1.418 0.0110 +U08 C3 O3 SINGLE n 1.422 0.0100 1.422 0.0100 +U08 C6 C4 SINGLE n 1.511 0.0100 1.511 0.0100 +U08 C4 C3 SINGLE n 1.532 0.0100 1.532 0.0100 +U08 C2 C3 SINGLE n 1.532 0.0111 1.532 0.0111 +U08 C4 O1 SINGLE n 1.443 0.0124 1.443 0.0124 +U08 C2 O2 SINGLE n 1.420 0.0118 1.420 0.0118 +U08 C2 C1 SINGLE n 1.544 0.0100 1.544 0.0100 +U08 C1 O1 SINGLE n 1.416 0.0150 1.416 0.0150 +U08 C8 C1 SINGLE n 1.480 0.0186 1.480 0.0186 +U08 C5 C1 SINGLE n 1.504 0.0121 1.504 0.0121 +U08 C8 N3 TRIPLE n 1.139 0.0100 1.139 0.0100 +U08 C5 C7 DOUBLE y 1.415 0.0107 1.415 0.0107 +U08 C5 N1 SINGLE y 1.349 0.0132 1.349 0.0132 +U08 C7 C10 SINGLE y 1.373 0.0117 1.373 0.0117 +U08 N1 N2 SINGLE n 1.387 0.0100 1.387 0.0100 +U08 N2 C12 DOUBLE n 1.323 0.0157 1.323 0.0157 +U08 N1 C9 SINGLE y 1.376 0.0200 1.376 0.0200 +U08 N4 C12 SINGLE n 1.331 0.0200 1.331 0.0200 +U08 C10 C9 DOUBLE y 1.394 0.0200 1.394 0.0200 +U08 C11 C9 SINGLE n 1.396 0.0200 1.396 0.0200 +U08 N4 C11 DOUBLE n 1.381 0.0200 1.381 0.0200 +U08 C11 N5 SINGLE n 1.324 0.0134 1.324 0.0134 +U08 C6 H1 SINGLE n 1.092 0.0100 0.979 0.0200 +U08 C6 H2 SINGLE n 1.092 0.0100 0.979 0.0200 +U08 C2 H3 SINGLE n 1.092 0.0100 0.989 0.0200 +U08 C4 H4 SINGLE n 1.092 0.0100 0.990 0.0200 +U08 O2 H5 SINGLE n 0.972 0.0180 0.839 0.0200 +U08 O4 H6 SINGLE n 0.972 0.0180 0.846 0.0200 +U08 C7 H7 SINGLE n 1.085 0.0150 0.943 0.0157 +U08 C10 H8 SINGLE n 1.085 0.0150 0.942 0.0113 +U08 C12 H9 SINGLE n 1.085 0.0150 0.935 0.0101 +U08 C3 H10 SINGLE n 1.092 0.0100 0.991 0.0200 +U08 N5 H11 SINGLE n 1.013 0.0120 0.882 0.0200 +U08 N5 H12 SINGLE n 1.013 0.0120 0.882 0.0200 +U08 O3 H13 SINGLE n 0.972 0.0180 0.839 0.0200 loop_ _chem_comp_angle.comp_id @@ -108,67 +148,67 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -U08 C1 C8 N3 177.846 1.50 -U08 C1 C5 C7 126.290 2.98 -U08 C1 C5 N1 127.032 3.00 -U08 C7 C5 N1 106.678 1.70 -U08 O4 C6 C4 111.279 1.98 -U08 O4 C6 H1 109.280 1.50 -U08 O4 C6 H2 109.280 1.50 -U08 C4 C6 H1 109.326 2.00 -U08 C4 C6 H2 109.326 2.00 -U08 H1 C6 H2 108.248 2.26 -U08 C5 N1 N2 124.514 1.50 -U08 C5 N1 C9 106.056 1.50 -U08 N2 N1 C9 128.423 1.50 -U08 C3 C2 O2 112.463 2.73 -U08 C3 C2 C1 104.443 2.26 -U08 C3 C2 H3 110.255 2.04 -U08 O2 C2 C1 110.722 2.96 -U08 O2 C2 H3 110.259 1.63 -U08 C1 C2 H3 110.594 1.50 -U08 C6 C4 C3 114.598 1.97 -U08 C6 C4 O1 109.123 1.50 -U08 C6 C4 H4 109.037 1.87 -U08 C3 C4 O1 105.508 1.50 -U08 C3 C4 H4 109.363 1.86 -U08 O1 C4 H4 109.115 1.50 -U08 C2 O2 H5 109.104 3.00 -U08 N1 N2 C12 115.193 1.50 -U08 C6 O4 H6 109.007 3.00 -U08 C12 N4 C11 116.585 1.84 -U08 C5 C7 C10 108.336 1.50 -U08 C5 C7 H7 125.152 1.50 -U08 C10 C7 H7 126.511 1.50 -U08 C2 C1 O1 105.156 2.45 -U08 C2 C1 C8 111.690 2.21 -U08 C2 C1 C5 114.431 2.43 -U08 O1 C1 C8 109.453 1.50 -U08 O1 C1 C5 109.726 1.50 -U08 C8 C1 C5 110.993 2.06 -U08 C7 C10 C9 107.255 1.50 -U08 C7 C10 H8 126.334 1.50 -U08 C9 C10 H8 126.419 1.50 -U08 C9 C11 N4 117.104 1.50 -U08 C9 C11 N5 123.957 1.50 -U08 N4 C11 N5 118.939 1.50 -U08 N2 C12 N4 123.764 3.00 -U08 N2 C12 H9 118.118 1.63 -U08 N4 C12 H9 118.118 1.63 -U08 O3 C3 C4 111.281 2.46 -U08 O3 C3 C2 112.463 2.73 -U08 O3 C3 H10 110.380 1.67 -U08 C4 C3 C2 102.352 1.50 -U08 C4 C3 H10 110.452 2.54 -U08 C2 C3 H10 110.255 2.04 -U08 N1 C9 C10 107.653 1.50 -U08 N1 C9 C11 120.241 1.50 -U08 C10 C9 C11 132.106 2.44 -U08 C11 N5 H11 120.023 1.50 -U08 C11 N5 H12 120.023 1.50 -U08 H11 N5 H12 119.954 1.61 -U08 C4 O1 C1 109.083 1.50 -U08 C3 O3 H13 108.744 3.00 +U08 C1 C8 N3 180.000 3.00 +U08 C1 C5 C7 126.039 3.00 +U08 C1 C5 N1 125.482 3.00 +U08 C7 C5 N1 108.479 2.19 +U08 O4 C6 C4 111.425 3.00 +U08 O4 C6 H1 109.289 1.50 +U08 O4 C6 H2 109.289 1.50 +U08 C4 C6 H1 109.295 2.17 +U08 C4 C6 H2 109.295 2.17 +U08 H1 C6 H2 108.243 3.00 +U08 C5 N1 N2 129.902 2.19 +U08 C5 N1 C9 108.012 2.01 +U08 N2 N1 C9 122.086 1.94 +U08 C3 C2 O2 112.059 3.00 +U08 C3 C2 C1 102.940 1.50 +U08 C3 C2 H3 110.368 2.92 +U08 O2 C2 C1 110.612 3.00 +U08 O2 C2 H3 110.239 3.00 +U08 C1 C2 H3 108.041 2.82 +U08 C6 C4 C3 114.808 2.08 +U08 C6 C4 O1 109.156 1.74 +U08 C6 C4 H4 108.980 1.50 +U08 C3 C4 O1 105.543 1.50 +U08 C3 C4 H4 109.322 2.54 +U08 O1 C4 H4 109.056 2.47 +U08 C2 O2 H5 109.120 3.00 +U08 N1 N2 C12 118.800 2.79 +U08 C6 O4 H6 109.004 3.00 +U08 C12 N4 C11 119.212 3.00 +U08 C5 C7 C10 107.779 1.50 +U08 C5 C7 H7 125.612 1.50 +U08 C10 C7 H7 126.609 1.50 +U08 C2 C1 O1 104.019 2.73 +U08 C2 C1 C8 111.454 3.00 +U08 C2 C1 C5 114.362 3.00 +U08 O1 C1 C8 109.591 2.40 +U08 O1 C1 C5 109.804 2.16 +U08 C8 C1 C5 111.229 3.00 +U08 C7 C10 C9 107.598 1.50 +U08 C7 C10 H8 126.078 1.50 +U08 C9 C10 H8 126.325 1.50 +U08 C9 C11 N4 118.769 1.50 +U08 C9 C11 N5 123.250 1.50 +U08 N4 C11 N5 117.982 1.50 +U08 N2 C12 N4 121.026 3.00 +U08 N2 C12 H9 119.487 3.00 +U08 N4 C12 H9 119.487 3.00 +U08 O3 C3 C4 110.713 3.00 +U08 O3 C3 C2 112.059 3.00 +U08 O3 C3 H10 110.541 2.08 +U08 C4 C3 C2 102.511 1.50 +U08 C4 C3 H10 110.577 3.00 +U08 C2 C3 H10 110.368 2.92 +U08 N1 C9 C10 108.133 1.50 +U08 N1 C9 C11 120.107 1.50 +U08 C10 C9 C11 131.760 3.00 +U08 C11 N5 H11 120.165 3.00 +U08 C11 N5 H12 120.165 3.00 +U08 H11 N5 H12 119.670 3.00 +U08 C4 O1 C1 108.847 1.50 +U08 C3 O3 H13 109.389 3.00 loop_ _chem_comp_tor.comp_id @@ -180,27 +220,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -U08 sp2_sp2_8 N5 C11 N4 C12 180.000 5.0 2 -U08 sp2_sp2_5 N2 C12 N4 C11 0.000 5.0 2 -U08 const_sp2_sp2_5 C9 C10 C7 C5 0.000 5.0 2 -U08 sp3_sp3_23 C8 C1 O1 C4 180.000 10.0 3 -U08 const_sp2_sp2_9 C7 C10 C9 N1 0.000 5.0 2 -U08 sp2_sp2_11 N5 C11 C9 N1 180.000 5.0 2 -U08 sp2_sp2_13 C9 C11 N5 H11 180.000 5.0 2 -U08 sp3_sp3_28 C4 C3 O3 H13 180.000 10.0 3 -U08 const_sp2_sp2_3 C1 C5 C7 C10 180.000 5.0 2 -U08 sp2_sp3_3 C7 C5 C1 C8 30.000 10.0 6 -U08 const_20 C1 C5 N1 N2 0.000 10.0 2 -U08 sp3_sp3_31 C3 C4 C6 O4 180.000 10.0 3 -U08 sp3_sp3_25 C4 C6 O4 H6 180.000 10.0 3 -U08 const_13 C10 C9 N1 C5 0.000 10.0 2 -U08 sp2_sp2_2 C5 N1 N2 C12 180.000 5.0 2 -U08 sp3_sp3_47 C8 C1 C2 O2 180.000 10.0 3 -U08 sp3_sp3_5 O2 C2 C3 O3 60.000 10.0 3 -U08 sp3_sp3_40 C3 C2 O2 H5 180.000 10.0 3 -U08 sp3_sp3_14 O3 C3 C4 C6 -60.000 10.0 3 -U08 sp3_sp3_20 C6 C4 O1 C1 -60.000 10.0 3 -U08 sp2_sp2_3 N4 C12 N2 N1 0.000 5.0 2 +U08 sp2_sp2_1 N5 C11 N4 C12 180.000 5.0 1 +U08 sp2_sp2_2 N2 C12 N4 C11 0.000 5.0 1 +U08 const_0 C9 C10 C7 C5 0.000 0.0 1 +U08 sp3_sp3_1 C8 C1 O1 C4 180.000 10.0 3 +U08 const_1 C7 C10 C9 N1 0.000 0.0 1 +U08 sp2_sp2_3 N5 C11 C9 N1 180.000 5.0 1 +U08 sp2_sp2_4 C9 C11 N5 H11 180.000 5.0 2 +U08 sp3_sp3_2 C4 C3 O3 H13 180.000 10.0 3 +U08 const_2 C1 C5 C7 C10 180.000 0.0 1 +U08 sp2_sp3_1 C7 C5 C1 C8 30.000 20.0 6 +U08 const_3 C1 C5 N1 N2 0.000 0.0 1 +U08 sp3_sp3_3 C3 C4 C6 O4 180.000 10.0 3 +U08 sp3_sp3_4 C4 C6 O4 H6 180.000 10.0 3 +U08 const_4 C10 C9 N1 C5 0.000 0.0 1 +U08 sp2_sp2_5 C5 N1 N2 C12 180.000 5.0 1 +U08 sp3_sp3_5 C8 C1 C2 O2 180.000 10.0 3 +U08 sp3_sp3_6 O2 C2 C3 O3 60.000 10.0 3 +U08 sp3_sp3_7 C3 C2 O2 H5 180.000 10.0 3 +U08 sp3_sp3_8 O3 C3 C4 C6 -60.000 10.0 3 +U08 sp3_sp3_9 C6 C4 O1 C1 -60.000 10.0 3 +U08 sp2_sp2_6 N4 C12 N2 N1 0.000 5.0 1 loop_ _chem_comp_chir.comp_id @@ -220,24 +260,50 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -U08 plan-1 C1 0.020 +U08 plan-1 C1 0.020 U08 plan-1 C10 0.020 U08 plan-1 C11 0.020 -U08 plan-1 C12 0.020 -U08 plan-1 C5 0.020 -U08 plan-1 C7 0.020 -U08 plan-1 C9 0.020 -U08 plan-1 H7 0.020 -U08 plan-1 H8 0.020 -U08 plan-1 H9 0.020 -U08 plan-1 N1 0.020 -U08 plan-1 N2 0.020 -U08 plan-1 N4 0.020 -U08 plan-1 N5 0.020 +U08 plan-1 C5 0.020 +U08 plan-1 C7 0.020 +U08 plan-1 C9 0.020 +U08 plan-1 H7 0.020 +U08 plan-1 H8 0.020 +U08 plan-1 N1 0.020 +U08 plan-1 N2 0.020 U08 plan-2 C11 0.020 -U08 plan-2 H11 0.020 -U08 plan-2 H12 0.020 -U08 plan-2 N5 0.020 +U08 plan-2 C9 0.020 +U08 plan-2 N4 0.020 +U08 plan-2 N5 0.020 +U08 plan-3 C12 0.020 +U08 plan-3 H9 0.020 +U08 plan-3 N2 0.020 +U08 plan-3 N4 0.020 +U08 plan-4 C11 0.020 +U08 plan-4 H11 0.020 +U08 plan-4 H12 0.020 +U08 plan-4 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +U08 ring-1 N1 NO +U08 ring-1 N2 NO +U08 ring-1 N4 NO +U08 ring-1 C11 NO +U08 ring-1 C12 NO +U08 ring-1 C9 NO +U08 ring-2 C5 YES +U08 ring-2 N1 YES +U08 ring-2 C7 YES +U08 ring-2 C10 YES +U08 ring-2 C9 YES +U08 ring-3 C2 NO +U08 ring-3 C4 NO +U08 ring-3 C1 NO +U08 ring-3 C3 NO +U08 ring-3 O1 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -245,19 +311,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -U08 InChI InChI 1.03 InChI=1S/C12H13N5O4/c13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8/h1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16)/t7-,9-,10-,12+/m1/s1 -U08 InChIKey InChI 1.03 BRDWIEOJOWJCLU-LTGWCKQJSA-N -U08 SMILES_CANONICAL CACTVS 3.385 Nc1ncnn2c1ccc2[C@@]3(O[C@H](CO)[C@@H](O)[C@H]3O)C#N -U08 SMILES CACTVS 3.385 Nc1ncnn2c1ccc2[C]3(O[CH](CO)[CH](O)[CH]3O)C#N -U08 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(n2c1c(ncn2)N)[C@]3([C@@H]([C@@H]([C@H](O3)CO)O)O)C#N -U08 SMILES "OpenEye OEToolkits" 2.0.7 c1cc(n2c1c(ncn2)N)C3(C(C(C(O3)CO)O)O)C#N +U08 InChI InChI 1.03 "InChI=1S/C12H13N5O4/c13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8/h1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16)/t7-,9-,10-,12+/m1/s1" +U08 InChIKey InChI 1.03 BRDWIEOJOWJCLU-LTGWCKQJSA-N +U08 SMILES_CANONICAL CACTVS 3.385 "Nc1ncnn2c1ccc2[C@@]3(O[C@H](CO)[C@@H](O)[C@H]3O)C#N" +U08 SMILES CACTVS 3.385 "Nc1ncnn2c1ccc2[C]3(O[CH](CO)[CH](O)[CH]3O)C#N" +U08 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(n2c1c(ncn2)N)[C@]3([C@@H]([C@@H]([C@H](O3)CO)O)O)C#N" +U08 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(n2c1c(ncn2)N)C3(C(C(C(O3)CO)O)O)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -U08 acedrg 243 "dictionary generator" -U08 acedrg_database 11 "data source" -U08 rdkit 2017.03.2 "Chemoinformatics tool" -U08 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +U08 acedrg 326 "dictionary generator" +U08 acedrg_database 12 "data source" +U08 rdkit 2023.03.3 "Chemoinformatics tool" +U08 servalcat 0.4.120 'optimization tool' diff --git a/u/U0G.cif b/u/U0G.cif index d04bcdbb4..8203066c2 100644 --- a/u/U0G.cif +++ b/u/U0G.cif @@ -7,116 +7,165 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -U0G U0G 4-(2-{[(2-hydroxyphenyl)methyl]amino}ethyl)-2,5-dimethoxybenzonitrile NON-POLYMER 43 23 . +U0G U0G "4-(2-{[(2-hydroxyphenyl)methyl]amino}ethyl)-2,5-dimethoxybenzonitrile" NON-POLYMER 43 23 . data_comp_U0G loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -U0G C10 C CH3 0 153.327 163.179 153.077 -U0G C13 C CH2 0 149.873 159.844 150.684 -U0G C17 C CR6 0 150.988 160.604 146.375 -U0G C20 C CR16 0 152.778 159.135 144.805 -U0G C21 C CR16 0 151.513 158.635 145.065 -U0G C22 C CR6 0 150.619 159.360 145.846 -U0G C01 C CH3 0 151.988 156.641 149.919 -U0G C03 C CR6 0 152.077 158.660 151.223 -U0G C04 C CR16 0 153.401 158.695 151.628 -U0G C05 C CR6 0 154.019 159.917 151.937 -U0G C06 C CSP 0 155.396 159.947 152.354 -U0G C08 C CR6 0 153.273 161.110 151.838 -U0G C11 C CR16 0 151.946 161.055 151.430 -U0G C12 C CR6 0 151.322 159.846 151.122 -U0G C14 C CH2 0 149.718 159.929 149.169 -U0G C16 C CH2 0 150.024 161.397 147.227 -U0G C18 C CR16 0 152.271 161.082 146.098 -U0G C19 C CR16 0 153.160 160.356 145.320 -U0G N07 N NSP 0 156.492 160.012 152.692 -U0G N15 N NT1 0 150.225 161.214 148.656 -U0G O02 O O2 0 151.423 157.498 150.909 -U0G O09 O O2 0 153.932 162.279 152.152 -U0G O23 O OH1 0 149.379 158.807 146.066 -U0G H1 H H 0 153.014 162.687 153.854 -U0G H2 H H 0 152.577 163.624 152.650 -U0G H3 H H 0 153.980 163.841 153.356 -U0G H4 H H 0 149.419 160.612 151.092 -U0G H5 H H 0 149.431 159.032 151.010 -U0G H6 H H 0 153.378 158.637 144.275 -U0G H7 H H 0 151.253 157.800 144.712 -U0G H8 H H 0 152.766 156.192 150.288 -U0G H9 H H 0 152.253 157.165 149.145 -U0G H10 H H 0 151.329 155.980 149.651 -U0G H11 H H 0 153.888 157.893 151.691 -U0G H12 H H 0 151.447 161.855 151.363 -U0G H13 H H 0 148.769 159.835 148.936 -U0G H14 H H 0 150.212 159.190 148.753 -U0G H15 H H 0 149.103 161.150 146.997 -U0G H16 H H 0 150.134 162.349 147.017 -U0G H17 H H 0 152.536 161.917 146.448 -U0G H18 H H 0 154.022 160.697 145.142 -U0G H19 H H 0 149.800 161.872 149.078 -U0G H21 H H 0 149.250 158.296 146.747 +U0G C10 C1 C CH3 0 153.564 163.267 152.706 +U0G C13 C2 C CH2 0 149.812 159.791 150.750 +U0G C17 C3 C CR6 0 150.963 160.825 146.444 +U0G C20 C4 C CR16 0 152.807 159.468 144.837 +U0G C21 C5 C CR16 0 151.530 158.966 144.997 +U0G C22 C6 C CR6 0 150.604 159.630 145.795 +U0G C01 C7 C CH3 0 151.783 156.131 150.243 +U0G C03 C8 C CR6 0 152.035 158.551 150.983 +U0G C04 C9 C CR16 0 153.388 158.536 151.332 +U0G C05 C10 C CR6 0 154.002 159.695 151.817 +U0G C06 C11 C CSP 0 155.393 159.681 152.176 +U0G C08 C12 C CR6 0 153.259 160.871 151.952 +U0G C11 C13 C CR16 0 151.911 160.874 151.601 +U0G C12 C14 C CR6 0 151.280 159.730 151.116 +U0G C14 C15 C CH2 0 149.539 160.002 149.259 +U0G C16 C16 C CH2 0 149.990 161.581 147.315 +U0G C18 C17 C CR16 0 152.266 161.302 146.256 +U0G C19 C18 C CR16 0 153.176 160.630 145.461 +U0G N07 N1 N NSP 0 156.499 159.670 152.461 +U0G N15 N2 N N31 0 150.101 161.283 148.766 +U0G O02 O1 O O 0 151.323 157.462 150.491 +U0G O09 O2 O O 0 154.005 161.931 152.444 +U0G O23 O3 O OH1 0 149.402 158.975 145.827 +U0G H1 H1 H H 0 153.247 163.670 151.881 +U0G H2 H2 H H 0 154.303 163.788 153.058 +U0G H3 H3 H H 0 152.842 163.247 153.355 +U0G H4 H4 H H 0 149.376 158.963 151.036 +U0G H5 H5 H H 0 149.390 160.522 151.248 +U0G H6 H6 H H 0 153.425 159.006 144.294 +U0G H7 H7 H H 0 151.282 158.166 144.567 +U0G H8 H8 H H 0 152.505 156.154 149.594 +U0G H9 H9 H H 0 151.051 155.596 149.895 +U0G H10 H10 H H 0 152.104 155.740 151.072 +U0G H11 H11 H H 0 153.892 157.747 151.242 +U0G H12 H12 H H 0 151.404 161.666 151.691 +U0G H13 H13 H H 0 149.933 159.257 148.755 +U0G H14 H14 H H 0 148.570 159.993 149.107 +U0G H15 H15 H H 0 149.073 161.391 147.017 +U0G H16 H16 H H 0 150.141 162.544 147.188 +U0G H17 H17 H H 0 152.526 162.102 146.683 +U0G H18 H18 H H 0 154.049 160.972 145.350 +U0G H19 H19 H H 0 149.720 161.954 149.208 +U0G H21 H21 H H 0 148.802 159.325 146.317 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +U0G C10 C(OC[6a])(H)3 +U0G C13 C(C[6a]C[6a]2)(CHHN)(H)2 +U0G C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHHN){1|C<3>,2|H<1>} +U0G C20 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +U0G C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +U0G C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OH){1|C<3>,2|H<1>} +U0G C01 C(OC[6a])(H)3 +U0G C03 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<2>,1|C<3>,1|H<1>} +U0G C04 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|O<2>} +U0G C05 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN){1|C<3>,1|H<1>,1|O<2>} +U0G C06 C(C[6a]C[6a]2)(N) +U0G C08 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,1|C<4>,1|H<1>} +U0G C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|O<2>} +U0G C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCHH){1|C<3>,1|H<1>,1|O<2>} +U0G C14 C(CC[6a]HH)(NCH)(H)2 +U0G C16 C(C[6a]C[6a]2)(NCH)(H)2 +U0G C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +U0G C19 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +U0G N07 N(CC[6a]) +U0G N15 N(CC[6a]HH)(CCHH)(H) +U0G O02 O(C[6a]C[6a]2)(CH3) +U0G O09 O(C[6a]C[6a]2)(CH3) +U0G O23 O(C[6a]C[6a]2)(H) +U0G H1 H(CHHO) +U0G H2 H(CHHO) +U0G H3 H(CHHO) +U0G H4 H(CC[6a]CH) +U0G H5 H(CC[6a]CH) +U0G H6 H(C[6a]C[6a]2) +U0G H7 H(C[6a]C[6a]2) +U0G H8 H(CHHO) +U0G H9 H(CHHO) +U0G H10 H(CHHO) +U0G H11 H(C[6a]C[6a]2) +U0G H12 H(C[6a]C[6a]2) +U0G H13 H(CCHN) +U0G H14 H(CCHN) +U0G H15 H(CC[6a]HN) +U0G H16 H(CC[6a]HN) +U0G H17 H(C[6a]C[6a]2) +U0G H18 H(C[6a]C[6a]2) +U0G H19 H(NCC) +U0G H21 H(OC[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -U0G C20 C21 DOUBLE y 1.382 0.0106 1.382 0.0106 -U0G C20 C19 SINGLE y 1.376 0.0124 1.376 0.0124 -U0G C21 C22 SINGLE y 1.387 0.0100 1.387 0.0100 -U0G C18 C19 DOUBLE y 1.384 0.0100 1.384 0.0100 -U0G C22 O23 SINGLE n 1.374 0.0155 1.374 0.0155 -U0G C17 C22 DOUBLE y 1.394 0.0100 1.394 0.0100 -U0G C17 C18 SINGLE y 1.393 0.0106 1.393 0.0106 -U0G C17 C16 SINGLE n 1.509 0.0100 1.509 0.0100 -U0G C16 N15 SINGLE n 1.454 0.0100 1.454 0.0100 -U0G C14 N15 SINGLE n 1.471 0.0137 1.471 0.0137 -U0G C13 C14 SINGLE n 1.525 0.0180 1.525 0.0180 -U0G C01 O02 SINGLE n 1.424 0.0117 1.424 0.0117 -U0G C03 O02 SINGLE n 1.365 0.0147 1.365 0.0147 -U0G C13 C12 SINGLE n 1.511 0.0100 1.511 0.0100 +U0G C20 C21 DOUBLE y 1.382 0.0110 1.382 0.0110 +U0G C20 C19 SINGLE y 1.376 0.0151 1.376 0.0151 +U0G C21 C22 SINGLE y 1.390 0.0100 1.390 0.0100 +U0G C18 C19 DOUBLE y 1.384 0.0106 1.384 0.0106 +U0G C22 O23 SINGLE n 1.364 0.0107 1.364 0.0107 +U0G C17 C22 DOUBLE y 1.398 0.0100 1.398 0.0100 +U0G C17 C18 SINGLE y 1.397 0.0134 1.397 0.0134 +U0G C17 C16 SINGLE n 1.504 0.0100 1.504 0.0100 +U0G C16 N15 SINGLE n 1.471 0.0194 1.471 0.0194 +U0G C14 N15 SINGLE n 1.464 0.0200 1.464 0.0200 +U0G C13 C14 SINGLE n 1.522 0.0182 1.522 0.0182 +U0G C01 O02 SINGLE n 1.424 0.0142 1.424 0.0142 +U0G C03 O02 SINGLE n 1.370 0.0173 1.370 0.0173 +U0G C13 C12 SINGLE n 1.510 0.0100 1.510 0.0100 U0G C03 C12 DOUBLE y 1.401 0.0105 1.401 0.0105 -U0G C03 C04 SINGLE y 1.381 0.0100 1.381 0.0100 -U0G C11 C12 SINGLE y 1.391 0.0100 1.391 0.0100 -U0G C04 C05 DOUBLE y 1.399 0.0124 1.399 0.0124 -U0G C08 C11 DOUBLE y 1.386 0.0100 1.386 0.0100 -U0G C05 C08 SINGLE y 1.405 0.0100 1.405 0.0100 -U0G C05 C06 SINGLE n 1.438 0.0100 1.438 0.0100 -U0G C08 O09 SINGLE n 1.375 0.0114 1.375 0.0114 -U0G C10 O09 SINGLE n 1.424 0.0117 1.424 0.0117 -U0G C06 N07 TRIPLE n 1.149 0.0200 1.149 0.0200 -U0G C10 H1 SINGLE n 1.089 0.0100 0.971 0.0157 -U0G C10 H2 SINGLE n 1.089 0.0100 0.971 0.0157 -U0G C10 H3 SINGLE n 1.089 0.0100 0.971 0.0157 -U0G C13 H4 SINGLE n 1.089 0.0100 0.981 0.0158 -U0G C13 H5 SINGLE n 1.089 0.0100 0.981 0.0158 -U0G C20 H6 SINGLE n 1.082 0.0130 0.943 0.0183 -U0G C21 H7 SINGLE n 1.082 0.0130 0.943 0.0169 -U0G C01 H8 SINGLE n 1.089 0.0100 0.971 0.0157 -U0G C01 H9 SINGLE n 1.089 0.0100 0.971 0.0157 -U0G C01 H10 SINGLE n 1.089 0.0100 0.971 0.0157 -U0G C04 H11 SINGLE n 1.082 0.0130 0.940 0.0117 -U0G C11 H12 SINGLE n 1.082 0.0130 0.945 0.0164 -U0G C14 H13 SINGLE n 1.089 0.0100 0.982 0.0143 -U0G C14 H14 SINGLE n 1.089 0.0100 0.982 0.0143 -U0G C16 H15 SINGLE n 1.089 0.0100 0.981 0.0172 -U0G C16 H16 SINGLE n 1.089 0.0100 0.981 0.0172 -U0G C18 H17 SINGLE n 1.082 0.0130 0.943 0.0173 -U0G C19 H18 SINGLE n 1.082 0.0130 0.944 0.0175 -U0G N15 H19 SINGLE n 1.036 0.0160 0.890 0.0200 -U0G O23 H21 SINGLE n 0.966 0.0059 0.861 0.0200 +U0G C03 C04 SINGLE y 1.392 0.0100 1.392 0.0100 +U0G C11 C12 SINGLE y 1.392 0.0104 1.392 0.0104 +U0G C04 C05 DOUBLE y 1.399 0.0100 1.399 0.0100 +U0G C08 C11 DOUBLE y 1.388 0.0117 1.388 0.0117 +U0G C05 C08 SINGLE y 1.399 0.0100 1.399 0.0100 +U0G C05 C06 SINGLE n 1.436 0.0100 1.436 0.0100 +U0G C08 O09 SINGLE n 1.378 0.0118 1.378 0.0118 +U0G C10 O09 SINGLE n 1.424 0.0142 1.424 0.0142 +U0G C06 N07 TRIPLE n 1.143 0.0104 1.143 0.0104 +U0G C10 H1 SINGLE n 1.092 0.0100 0.971 0.0159 +U0G C10 H2 SINGLE n 1.092 0.0100 0.971 0.0159 +U0G C10 H3 SINGLE n 1.092 0.0100 0.971 0.0159 +U0G C13 H4 SINGLE n 1.092 0.0100 0.979 0.0139 +U0G C13 H5 SINGLE n 1.092 0.0100 0.979 0.0139 +U0G C20 H6 SINGLE n 1.085 0.0150 0.944 0.0200 +U0G C21 H7 SINGLE n 1.085 0.0150 0.942 0.0174 +U0G C01 H8 SINGLE n 1.092 0.0100 0.971 0.0159 +U0G C01 H9 SINGLE n 1.092 0.0100 0.971 0.0159 +U0G C01 H10 SINGLE n 1.092 0.0100 0.971 0.0159 +U0G C04 H11 SINGLE n 1.085 0.0150 0.942 0.0179 +U0G C11 H12 SINGLE n 1.085 0.0150 0.945 0.0144 +U0G C14 H13 SINGLE n 1.092 0.0100 0.981 0.0146 +U0G C14 H14 SINGLE n 1.092 0.0100 0.981 0.0146 +U0G C16 H15 SINGLE n 1.092 0.0100 0.983 0.0132 +U0G C16 H16 SINGLE n 1.092 0.0100 0.983 0.0132 +U0G C18 H17 SINGLE n 1.085 0.0150 0.944 0.0143 +U0G C19 H18 SINGLE n 1.085 0.0150 0.944 0.0180 +U0G N15 H19 SINGLE n 1.018 0.0520 0.885 0.0200 +U0G O23 H21 SINGLE n 0.966 0.0059 0.858 0.0200 loop_ _chem_comp_angle.comp_id @@ -125,79 +174,79 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -U0G O09 C10 H1 109.428 1.50 -U0G O09 C10 H2 109.428 1.50 -U0G O09 C10 H3 109.428 1.50 -U0G H1 C10 H2 109.509 1.50 -U0G H1 C10 H3 109.509 1.50 -U0G H2 C10 H3 109.509 1.50 -U0G C14 C13 C12 112.597 2.54 -U0G C14 C13 H4 109.025 1.50 -U0G C14 C13 H5 109.025 1.50 -U0G C12 C13 H4 108.906 1.50 -U0G C12 C13 H5 108.906 1.50 -U0G H4 C13 H5 107.823 1.50 -U0G C22 C17 C18 117.942 1.50 -U0G C22 C17 C16 119.961 1.50 -U0G C18 C17 C16 122.097 1.50 -U0G C21 C20 C19 120.568 1.50 -U0G C21 C20 H6 119.531 1.50 -U0G C19 C20 H6 119.900 1.50 -U0G C20 C21 C22 120.094 1.50 -U0G C20 C21 H7 120.191 1.50 -U0G C22 C21 H7 119.714 1.50 -U0G C21 C22 O23 119.943 3.00 -U0G C21 C22 C17 120.114 1.50 -U0G O23 C22 C17 119.943 3.00 -U0G O02 C01 H8 109.428 1.50 -U0G O02 C01 H9 109.428 1.50 -U0G O02 C01 H10 109.428 1.50 -U0G H8 C01 H9 109.509 1.50 -U0G H8 C01 H10 109.509 1.50 -U0G H9 C01 H10 109.509 1.50 -U0G O02 C03 C12 115.282 1.50 -U0G O02 C03 C04 123.579 1.50 -U0G C12 C03 C04 121.139 1.50 -U0G C03 C04 C05 120.151 1.50 -U0G C03 C04 H11 119.725 1.50 -U0G C05 C04 H11 120.125 1.50 -U0G C04 C05 C08 119.362 1.50 -U0G C04 C05 C06 120.643 1.50 -U0G C08 C05 C06 119.995 1.50 -U0G C05 C06 N07 177.968 1.50 -U0G C11 C08 C05 119.723 1.50 -U0G C11 C08 O09 124.009 1.50 -U0G C05 C08 O09 116.268 1.50 -U0G C12 C11 C08 121.128 1.50 -U0G C12 C11 H12 119.153 1.50 -U0G C08 C11 H12 119.719 1.50 -U0G C13 C12 C03 120.759 1.68 -U0G C13 C12 C11 120.742 1.50 -U0G C03 C12 C11 118.498 1.50 -U0G N15 C14 C13 111.644 2.18 -U0G N15 C14 H13 109.402 1.50 -U0G N15 C14 H14 109.402 1.50 -U0G C13 C14 H13 109.189 1.50 -U0G C13 C14 H14 109.189 1.50 -U0G H13 C14 H14 108.162 1.50 -U0G C17 C16 N15 113.604 2.23 -U0G C17 C16 H15 108.972 1.50 -U0G C17 C16 H16 108.972 1.50 -U0G N15 C16 H15 108.965 1.50 -U0G N15 C16 H16 108.965 1.50 -U0G H15 C16 H16 107.860 1.50 -U0G C19 C18 C17 121.214 1.50 -U0G C19 C18 H17 119.555 1.50 -U0G C17 C18 H17 119.231 1.50 -U0G C20 C19 C18 120.067 1.50 -U0G C20 C19 H18 120.012 1.50 -U0G C18 C19 H18 119.921 1.50 -U0G C16 N15 C14 112.912 1.50 -U0G C16 N15 H19 107.963 3.00 -U0G C14 N15 H19 108.280 3.00 -U0G C01 O02 C03 118.009 1.50 -U0G C08 O09 C10 118.009 1.50 -U0G C22 O23 H21 120.000 3.00 +U0G O09 C10 H1 109.437 1.50 +U0G O09 C10 H2 109.437 1.50 +U0G O09 C10 H3 109.437 1.50 +U0G H1 C10 H2 109.501 1.55 +U0G H1 C10 H3 109.501 1.55 +U0G H2 C10 H3 109.501 1.55 +U0G C14 C13 C12 113.093 3.00 +U0G C14 C13 H4 108.963 1.50 +U0G C14 C13 H5 108.963 1.50 +U0G C12 C13 H4 108.878 1.50 +U0G C12 C13 H5 108.878 1.50 +U0G H4 C13 H5 107.848 1.76 +U0G C22 C17 C18 117.855 1.50 +U0G C22 C17 C16 120.010 1.50 +U0G C18 C17 C16 122.135 1.50 +U0G C21 C20 C19 120.604 1.50 +U0G C21 C20 H6 119.503 1.50 +U0G C19 C20 H6 119.893 1.50 +U0G C20 C21 C22 120.080 1.50 +U0G C20 C21 H7 120.208 1.50 +U0G C22 C21 H7 119.711 1.50 +U0G C21 C22 O23 119.894 3.00 +U0G C21 C22 C17 120.092 1.50 +U0G O23 C22 C17 120.014 3.00 +U0G O02 C01 H8 109.437 1.50 +U0G O02 C01 H9 109.437 1.50 +U0G O02 C01 H10 109.437 1.50 +U0G H8 C01 H9 109.501 1.55 +U0G H8 C01 H10 109.501 1.55 +U0G H9 C01 H10 109.501 1.55 +U0G O02 C03 C12 115.371 1.50 +U0G O02 C03 C04 123.525 1.67 +U0G C12 C03 C04 121.104 1.50 +U0G C03 C04 C05 119.943 1.50 +U0G C03 C04 H11 119.819 1.50 +U0G C05 C04 H11 120.237 1.50 +U0G C04 C05 C08 119.600 1.50 +U0G C04 C05 C06 120.375 1.50 +U0G C08 C05 C06 120.024 1.50 +U0G C05 C06 N07 180.000 3.00 +U0G C11 C08 C05 119.816 1.50 +U0G C11 C08 O09 124.170 1.67 +U0G C05 C08 O09 116.013 3.00 +U0G C12 C11 C08 121.160 1.50 +U0G C12 C11 H12 119.212 1.50 +U0G C08 C11 H12 119.627 1.50 +U0G C13 C12 C03 120.728 3.00 +U0G C13 C12 C11 120.896 2.28 +U0G C03 C12 C11 118.376 1.50 +U0G N15 C14 C13 110.731 2.06 +U0G N15 C14 H13 109.328 1.50 +U0G N15 C14 H14 109.328 1.50 +U0G C13 C14 H13 109.173 1.50 +U0G C13 C14 H14 109.173 1.50 +U0G H13 C14 H14 108.141 1.50 +U0G C17 C16 N15 113.474 3.00 +U0G C17 C16 H15 109.016 1.50 +U0G C17 C16 H16 109.016 1.50 +U0G N15 C16 H15 108.872 1.50 +U0G N15 C16 H16 108.872 1.50 +U0G H15 C16 H16 107.905 1.50 +U0G C19 C18 C17 121.224 1.50 +U0G C19 C18 H17 119.569 1.50 +U0G C17 C18 H17 119.207 1.50 +U0G C20 C19 C18 120.147 1.50 +U0G C20 C19 H18 119.982 1.50 +U0G C18 C19 H18 119.871 1.50 +U0G C16 N15 C14 112.626 3.00 +U0G C16 N15 H19 109.678 3.00 +U0G C14 N15 H19 108.653 3.00 +U0G C01 O02 C03 117.934 2.75 +U0G C08 O09 C10 117.934 2.75 +U0G C22 O23 H21 108.427 3.00 loop_ _chem_comp_tor.comp_id @@ -209,29 +258,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -U0G sp3_sp3_27 H1 C10 O09 C08 -60.000 10.0 3 -U0G const_11 O09 C08 C11 C12 180.000 10.0 2 -U0G sp2_sp2_5 C11 C08 O09 C10 180.000 5.0 2 -U0G const_sp2_sp2_6 C08 C11 C12 C13 180.000 5.0 2 -U0G sp3_sp3_7 C13 C14 N15 C16 180.000 10.0 3 +U0G sp2_sp3_1 H1 C10 O09 C08 -60.000 20.0 3 +U0G const_0 O09 C08 C11 C12 180.000 0.0 1 +U0G sp2_sp2_1 C11 C08 O09 C10 180.000 5.0 2 +U0G const_1 C08 C11 C12 C13 180.000 0.0 1 +U0G sp3_sp3_1 C13 C14 N15 C16 180.000 10.0 3 U0G sp3_sp3_2 C17 C16 N15 C14 -60.000 10.0 3 -U0G const_37 C17 C18 C19 C20 0.000 10.0 2 -U0G sp2_sp3_8 C03 C12 C13 C14 -90.000 10.0 6 -U0G sp3_sp3_13 C12 C13 C14 N15 180.000 10.0 3 -U0G sp2_sp3_2 C22 C17 C16 N15 -90.000 10.0 6 -U0G const_43 C16 C17 C18 C19 180.000 10.0 2 -U0G const_24 C16 C17 C22 O23 0.000 10.0 2 -U0G const_33 C18 C19 C20 C21 0.000 10.0 2 -U0G const_29 C19 C20 C21 C22 0.000 10.0 2 -U0G const_26 C20 C21 C22 O23 180.000 10.0 2 -U0G sp2_sp2_1 C21 C22 O23 H21 180.000 5.0 2 -U0G sp3_sp3_23 H8 C01 O02 C03 -60.000 10.0 3 -U0G const_sp2_sp2_4 O02 C03 C12 C13 0.000 5.0 2 -U0G sp2_sp2_3 C12 C03 O02 C01 180.000 5.0 2 -U0G const_47 O02 C03 C04 C05 180.000 10.0 2 -U0G const_18 C03 C04 C05 C06 180.000 10.0 2 -U0G other_tor_1 N07 C06 C05 C04 90.000 10.0 1 -U0G const_16 C06 C05 C08 O09 0.000 10.0 2 +U0G const_2 C17 C18 C19 C20 0.000 0.0 1 +U0G sp2_sp3_2 C03 C12 C13 C14 -90.000 20.0 6 +U0G sp3_sp3_3 C12 C13 C14 N15 180.000 10.0 3 +U0G sp2_sp3_3 C22 C17 C16 N15 -90.000 20.0 6 +U0G const_3 C16 C17 C18 C19 180.000 0.0 1 +U0G const_4 C16 C17 C22 O23 0.000 0.0 1 +U0G const_5 C18 C19 C20 C21 0.000 0.0 1 +U0G const_6 C19 C20 C21 C22 0.000 0.0 1 +U0G const_7 C20 C21 C22 O23 180.000 0.0 1 +U0G sp2_sp2_2 C21 C22 O23 H21 180.000 5.0 2 +U0G sp2_sp3_4 H8 C01 O02 C03 -60.000 20.0 3 +U0G const_8 O02 C03 C12 C13 0.000 0.0 1 +U0G sp2_sp2_3 C12 C03 O02 C01 180.000 5.0 2 +U0G const_9 O02 C03 C04 C05 180.000 0.0 1 +U0G const_10 C03 C04 C05 C06 180.000 0.0 1 +U0G const_11 C06 C05 C08 O09 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -269,30 +317,48 @@ U0G plan-2 C21 0.020 U0G plan-2 C22 0.020 U0G plan-2 H17 0.020 U0G plan-2 H18 0.020 -U0G plan-2 H6 0.020 -U0G plan-2 H7 0.020 +U0G plan-2 H6 0.020 +U0G plan-2 H7 0.020 U0G plan-2 O23 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +U0G ring-1 C03 YES +U0G ring-1 C04 YES +U0G ring-1 C05 YES +U0G ring-1 C08 YES +U0G ring-1 C11 YES +U0G ring-1 C12 YES +U0G ring-2 C17 YES +U0G ring-2 C20 YES +U0G ring-2 C21 YES +U0G ring-2 C22 YES +U0G ring-2 C18 YES +U0G ring-2 C19 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -U0G SMILES ACDLabs 12.01 COc2c(cc(c(CCNCc1c(cccc1)O)c2)OC)C#N -U0G InChI InChI 1.03 InChI=1S/C18H20N2O3/c1-22-17-10-15(11-19)18(23-2)9-13(17)7-8-20-12-14-5-3-4-6-16(14)21/h3-6,9-10,20-21H,7-8,12H2,1-2H3 -U0G InChIKey InChI 1.03 VWEDZTZAXHMZIL-UHFFFAOYSA-N -U0G SMILES_CANONICAL CACTVS 3.385 COc1cc(C#N)c(OC)cc1CCNCc2ccccc2O -U0G SMILES CACTVS 3.385 COc1cc(C#N)c(OC)cc1CCNCc2ccccc2O -U0G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 COc1cc(c(cc1C#N)OC)CCNCc2ccccc2O -U0G SMILES "OpenEye OEToolkits" 2.0.7 COc1cc(c(cc1C#N)OC)CCNCc2ccccc2O +U0G SMILES ACDLabs 12.01 "COc2c(cc(c(CCNCc1c(cccc1)O)c2)OC)C#N" +U0G InChI InChI 1.03 "InChI=1S/C18H20N2O3/c1-22-17-10-15(11-19)18(23-2)9-13(17)7-8-20-12-14-5-3-4-6-16(14)21/h3-6,9-10,20-21H,7-8,12H2,1-2H3" +U0G InChIKey InChI 1.03 VWEDZTZAXHMZIL-UHFFFAOYSA-N +U0G SMILES_CANONICAL CACTVS 3.385 "COc1cc(C#N)c(OC)cc1CCNCc2ccccc2O" +U0G SMILES CACTVS 3.385 "COc1cc(C#N)c(OC)cc1CCNCc2ccccc2O" +U0G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(c(cc1C#N)OC)CCNCc2ccccc2O" +U0G SMILES "OpenEye OEToolkits" 2.0.7 "COc1cc(c(cc1C#N)OC)CCNCc2ccccc2O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -U0G acedrg 243 "dictionary generator" -U0G acedrg_database 11 "data source" -U0G rdkit 2017.03.2 "Chemoinformatics tool" -U0G refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +U0G acedrg 326 "dictionary generator" +U0G acedrg_database 12 "data source" +U0G rdkit 2023.03.3 "Chemoinformatics tool" +U0G servalcat 0.4.120 'optimization tool' diff --git a/u/U0K.cif b/u/U0K.cif index f5fc0f7c4..4f46e9e61 100644 --- a/u/U0K.cif +++ b/u/U0K.cif @@ -7,149 +7,213 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -U0K U0K 4-amino-7-methyl-2-({5-methyl-1-[(3R)-oxolan-3-yl]-1H-pyrazol-4-yl}amino)-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile NON-POLYMER 58 31 . +U0K U0K "4-amino-7-methyl-2-({5-methyl-1-[(3R)-oxolan-3-yl]-1H-pyrazol-4-yl}amino)-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" NON-POLYMER 58 31 . data_comp_U0K loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -U0K C1 C CH3 0 5.227 -5.797 13.081 -U0K N1 N NR5 0 4.918 -7.353 14.955 -U0K O1 O O2 0 -5.017 -5.800 19.660 -U0K C2 C CH1 0 5.837 -6.932 13.879 -U0K N2 N NSP 0 7.433 -4.406 15.908 -U0K C3 C CH2 0 6.040 -8.213 13.061 -U0K N3 N NH2 0 5.412 -2.968 18.639 -U0K C4 C CH2 0 5.757 -9.334 14.044 -U0K N4 N NRD6 0 3.375 -3.664 19.467 -U0K C5 C CH2 0 4.617 -8.785 14.867 -U0K N5 N NH1 0 1.331 -4.288 20.370 -U0K C6 C CR5 0 4.473 -6.506 16.006 -U0K N6 N NR5 0 -2.182 -4.934 20.690 -U0K C7 C CR5 0 5.154 -5.390 16.584 -U0K N7 N NRD5 0 -2.092 -4.671 19.343 -U0K C8 C CSP 0 6.406 -4.833 16.199 -U0K N8 N NRD6 0 2.176 -5.558 18.588 -U0K C9 C CR56 0 4.328 -4.889 17.645 -U0K N9 N NT 0 3.291 -6.714 16.733 -U0K C10 C CR6 0 4.388 -3.828 18.584 -U0K C11 C CR6 0 2.324 -4.512 19.440 -U0K C12 C CR5 0 -0.050 -4.492 20.224 -U0K C13 C CR5 0 -0.951 -4.839 21.247 -U0K C14 C CH3 0 -0.682 -5.072 22.696 -U0K C15 C CR15 0 -0.819 -4.399 19.065 -U0K C16 C CH1 0 -3.450 -5.281 21.338 -U0K C17 C CH2 0 -3.702 -6.796 21.398 -U0K C18 C CH2 0 -4.577 -7.050 20.176 -U0K C19 C CH2 0 -4.707 -4.784 20.603 -U0K C20 C CR56 0 3.182 -5.718 17.707 -U0K C21 C CH3 0 2.254 -7.725 16.512 -U0K H1 H H 0 5.231 -4.985 13.612 -U0K H2 H H 0 4.313 -6.023 12.843 -U0K H3 H H 0 5.745 -5.655 12.272 -U0K H4 H H 0 6.698 -6.647 14.246 -U0K H5 H H 0 6.961 -8.267 12.722 -U0K H6 H H 0 5.416 -8.246 12.302 -U0K H7 H H 0 5.784 -2.783 19.412 -U0K H8 H H 0 5.706 -2.593 17.903 -U0K H9 H H 0 6.544 -9.521 14.609 -U0K H10 H H 0 5.490 -10.160 13.575 -U0K H11 H H 0 3.759 -8.939 14.420 -U0K H12 H H 0 4.595 -9.196 15.756 -U0K H13 H H 0 1.589 -3.983 21.149 -U0K H14 H H 0 -1.288 -4.537 23.228 -U0K H15 H H 0 0.230 -4.823 22.902 -U0K H16 H H 0 -0.814 -6.008 22.904 -U0K H17 H H 0 -0.510 -4.181 18.194 -U0K H18 H H 0 -3.454 -4.914 22.266 -U0K H19 H H 0 -4.171 -7.047 22.231 -U0K H20 H H 0 -2.855 -7.302 21.341 -U0K H21 H H 0 -5.358 -7.604 20.427 -U0K H22 H H 0 -4.063 -7.537 19.486 -U0K H23 H H 0 -5.454 -4.663 21.238 -U0K H24 H H 0 -4.535 -3.924 20.148 -U0K H25 H H 0 1.445 -7.480 16.984 -U0K H26 H H 0 2.564 -8.582 16.836 -U0K H27 H H 0 2.061 -7.787 15.566 +U0K C1 C1 C CH3 0 5.217 -5.833 12.828 +U0K N1 N1 N NH0 0 4.957 -7.283 14.836 +U0K O1 O1 O O2 0 -5.140 -5.995 19.748 +U0K C2 C2 C CH1 0 5.896 -6.818 13.776 +U0K N2 N2 N NSP 0 7.736 -5.003 16.515 +U0K C3 C3 C CH2 0 6.394 -8.114 13.110 +U0K N3 N3 N NH2 0 5.646 -3.538 19.192 +U0K C4 C4 C CH2 0 6.033 -9.221 14.073 +U0K N4 N4 N N20 0 3.431 -3.948 19.621 +U0K C5 C5 C CH2 0 4.736 -8.728 14.685 +U0K N5 N5 N NH1 0 1.225 -4.244 20.191 +U0K C6 C6 C CR5 0 4.476 -6.491 15.943 +U0K N6 N6 N NH0 0 -2.233 -5.084 20.670 +U0K C7 C7 C CR5 0 5.262 -5.625 16.769 +U0K N7 N7 N N20 0 -2.065 -5.410 19.348 +U0K C8 C8 C CSP 0 6.633 -5.281 16.628 +U0K N8 N8 N N20 0 2.083 -5.435 18.347 +U0K C9 C9 C CR56 0 4.422 -5.096 17.783 +U0K N9 N9 N NH0 0 3.202 -6.543 16.519 +U0K C10 C10 C CR6 0 4.517 -4.189 18.873 +U0K C11 C11 C CR6 0 2.271 -4.561 19.348 +U0K C12 C12 C CR5 0 -0.120 -4.618 20.125 +U0K C13 C13 C CR5 0 -1.051 -4.615 21.161 +U0K C14 C14 C CH3 0 -0.858 -4.180 22.574 +U0K C15 C15 C CR15 0 -0.807 -5.141 19.043 +U0K C16 C16 C CH1 0 -3.532 -5.290 21.323 +U0K C17 C17 C CH2 0 -3.836 -6.777 21.581 +U0K C18 C18 C CH2 0 -4.981 -7.108 20.627 +U0K C19 C19 C CH2 0 -4.725 -4.840 20.463 +U0K C20 C20 C CR56 0 3.163 -5.678 17.588 +U0K C21 C21 C CH3 0 2.011 -7.255 16.067 +U0K H1 H1 H H 0 4.933 -5.045 13.327 +U0K H2 H2 H H 0 4.439 -6.255 12.418 +U0K H3 H3 H H 0 5.845 -5.564 12.131 +U0K H4 H4 H H 0 6.669 -6.371 14.194 +U0K H5 H5 H H 0 5.963 -8.258 12.240 +U0K H6 H6 H H 0 7.364 -8.078 12.973 +U0K H7 H7 H H 0 5.656 -2.986 19.879 +U0K H8 H8 H H 0 6.381 -3.647 18.730 +U0K H9 H9 H H 0 6.731 -9.337 14.760 +U0K H10 H10 H H 0 5.902 -10.074 13.600 +U0K H11 H11 H H 0 4.574 -9.149 15.550 +U0K H12 H12 H H 0 3.976 -8.908 14.098 +U0K H13 H13 H H 0 1.412 -3.713 20.849 +U0K H14 H14 H H 0 -1.529 -3.521 22.809 +U0K H15 H15 H H 0 0.022 -3.789 22.680 +U0K H16 H16 H H 0 -0.940 -4.945 23.163 +U0K H17 H17 H H 0 -0.475 -5.274 18.161 +U0K H18 H18 H H 0 -3.554 -4.796 22.189 +U0K H19 H19 H H 0 -3.046 -7.339 21.389 +U0K H20 H20 H H 0 -4.108 -6.923 22.519 +U0K H21 H21 H H 0 -4.770 -7.922 20.107 +U0K H22 H22 H H 0 -5.815 -7.269 21.132 +U0K H23 H23 H H 0 -5.457 -4.498 21.033 +U0K H24 H24 H H 0 -4.452 -4.126 19.837 +U0K H25 H25 H H 0 1.503 -7.563 16.832 +U0K H26 H26 H H 0 2.257 -8.018 15.534 +U0K H27 H27 H H 0 1.461 -6.660 15.536 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +U0K C1 C(C[5]C[5]N[5]H)(H)3 +U0K N1 N[5](C[5a]C[5a]N[5a])(C[5]C[5]CH)(C[5]C[5]HH){1|C<2>,1|C<4>,2|C<3>,4|H<1>} +U0K O1 O[5](C[5]C[5]HH)2{1|N<3>,3|H<1>} +U0K C2 C[5](N[5]C[5a]C[5])(C[5]C[5]HH)(CH3)(H){1|C<3>,1|N<3>,4|H<1>} +U0K N2 N(CC[5a]) +U0K C3 C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>} +U0K N3 N(C[6a]C[5a,6a]N[6a])(H)2 +U0K C4 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,1|C<4>,1|H<1>} +U0K N4 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]N){2|C<3>} +U0K C5 C[5](N[5]C[5a]C[5])(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +U0K N5 N(C[5a]C[5a]2)(C[6a]N[6a]2)(H) +U0K C6 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(N[5]C[5]2){1|C<3>,1|N<2>,3|C<4>,3|H<1>} +U0K N6 N[5a](C[5a]C[5a]C)(C[5]C[5]2H)(N[5a]C[5a]){1|C<4>,1|N<3>,1|O<2>,5|H<1>} +U0K C7 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(CN){1|N<3>,2|N<2>,3|C<4>} +U0K N7 N[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H){1|H<1>,1|N<3>,3|C<4>} +U0K C8 C(C[5a]C[5a,6a]C[5a])(N) +U0K N8 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){1|C<4>,3|C<3>} +U0K C9 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]N){1|C<3>,1|C<4>,1|N<3>} +U0K N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N[5])(CH3){1|C<2>,2|C<3>,2|C<4>} +U0K C10 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NHH){1|C<2>,1|C<3>,1|N<2>,2|N<3>} +U0K C11 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(NC[5a]H){1|C<3>,2|N<3>} +U0K C12 C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NC[6a]H){1|C<4>} +U0K C13 C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]N)(CH3){2|C<4>,2|H<1>} +U0K C14 C(C[5a]C[5a]N[5a])(H)3 +U0K C15 C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){2|C<4>} +U0K C16 C[5](N[5a]C[5a]N[5a])(C[5]C[5]HH)(C[5]O[5]HH)(H){1|C<4>,2|C<3>,2|H<1>} +U0K C17 C[5](C[5]N[5a]C[5]H)(C[5]O[5]HH)(H)2{1|C<3>,1|N<2>,2|H<1>} +U0K C18 C[5](C[5]C[5]HH)(O[5]C[5])(H)2{1|N<3>,3|H<1>} +U0K C19 C[5](C[5]N[5a]C[5]H)(O[5]C[5])(H)2{1|C<3>,1|N<2>,4|H<1>} +U0K C20 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<2>,1|N<2>,3|N<3>} +U0K C21 C(N[5a]C[5a,6a]C[5a])(H)3 +U0K H1 H(CC[5]HH) +U0K H2 H(CC[5]HH) +U0K H3 H(CC[5]HH) +U0K H4 H(C[5]C[5]N[5]C) +U0K H5 H(C[5]C[5]2H) +U0K H6 H(C[5]C[5]2H) +U0K H7 H(NC[6a]H) +U0K H8 H(NC[6a]H) +U0K H9 H(C[5]C[5]2H) +U0K H10 H(C[5]C[5]2H) +U0K H11 H(C[5]C[5]N[5]H) +U0K H12 H(C[5]C[5]N[5]H) +U0K H13 H(NC[5a]C[6a]) +U0K H14 H(CC[5a]HH) +U0K H15 H(CC[5a]HH) +U0K H16 H(CC[5a]HH) +U0K H17 H(C[5a]C[5a]N[5a]) +U0K H18 H(C[5]N[5a]C[5]2) +U0K H19 H(C[5]C[5]2H) +U0K H20 H(C[5]C[5]2H) +U0K H21 H(C[5]C[5]O[5]H) +U0K H22 H(C[5]C[5]O[5]H) +U0K H23 H(C[5]C[5]O[5]H) +U0K H24 H(C[5]C[5]O[5]H) +U0K H25 H(CN[5a]HH) +U0K H26 H(CN[5a]HH) +U0K H27 H(CN[5a]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -U0K C3 C4 SINGLE n 1.523 0.0139 1.523 0.0139 -U0K C2 C3 SINGLE n 1.532 0.0100 1.532 0.0100 -U0K C1 C2 SINGLE n 1.515 0.0100 1.515 0.0100 -U0K C4 C5 SINGLE n 1.513 0.0154 1.513 0.0154 -U0K N1 C2 SINGLE n 1.467 0.0141 1.467 0.0141 -U0K N1 C5 SINGLE n 1.463 0.0100 1.463 0.0100 -U0K N1 C6 SINGLE n 1.412 0.0100 1.412 0.0100 -U0K N9 C21 SINGLE n 1.461 0.0100 1.461 0.0100 -U0K C6 N9 SINGLE y 1.383 0.0152 1.383 0.0152 -U0K C6 C7 DOUBLE y 1.408 0.0200 1.408 0.0200 -U0K N2 C8 TRIPLE n 1.149 0.0200 1.149 0.0200 -U0K N9 C20 SINGLE y 1.384 0.0181 1.384 0.0181 -U0K C7 C8 SINGLE n 1.423 0.0100 1.423 0.0100 -U0K C7 C9 SINGLE y 1.438 0.0100 1.438 0.0100 -U0K C9 C20 DOUBLE y 1.417 0.0153 1.417 0.0153 -U0K N8 C20 SINGLE y 1.342 0.0100 1.342 0.0100 -U0K C9 C10 SINGLE y 1.415 0.0101 1.415 0.0101 -U0K N8 C11 DOUBLE y 1.340 0.0177 1.340 0.0177 -U0K N3 C10 SINGLE n 1.339 0.0100 1.339 0.0100 -U0K N4 C10 DOUBLE y 1.350 0.0100 1.350 0.0100 -U0K N7 C15 DOUBLE y 1.330 0.0126 1.330 0.0126 -U0K C12 C15 SINGLE y 1.396 0.0100 1.396 0.0100 -U0K N4 C11 SINGLE y 1.343 0.0119 1.343 0.0119 -U0K N5 C11 SINGLE n 1.369 0.0200 1.369 0.0200 -U0K N6 N7 SINGLE y 1.369 0.0127 1.369 0.0127 -U0K O1 C18 SINGLE n 1.417 0.0166 1.417 0.0166 -U0K O1 C19 SINGLE n 1.421 0.0100 1.421 0.0100 -U0K N5 C12 SINGLE n 1.401 0.0149 1.401 0.0149 -U0K C12 C13 DOUBLE y 1.414 0.0200 1.414 0.0200 +U0K C3 C4 SINGLE n 1.518 0.0185 1.518 0.0185 +U0K C2 C3 SINGLE n 1.532 0.0139 1.532 0.0139 +U0K C1 C2 SINGLE n 1.513 0.0200 1.513 0.0200 +U0K C4 C5 SINGLE n 1.519 0.0100 1.519 0.0100 +U0K N1 C2 SINGLE n 1.470 0.0155 1.470 0.0155 +U0K N1 C5 SINGLE n 1.465 0.0101 1.465 0.0101 +U0K N1 C6 SINGLE n 1.390 0.0200 1.390 0.0200 +U0K N9 C21 SINGLE n 1.455 0.0100 1.455 0.0100 +U0K C6 N9 SINGLE y 1.383 0.0114 1.383 0.0114 +U0K C6 C7 DOUBLE y 1.400 0.0200 1.400 0.0200 +U0K N2 C8 TRIPLE n 1.143 0.0100 1.143 0.0100 +U0K N9 C20 SINGLE y 1.374 0.0100 1.374 0.0100 +U0K C7 C8 SINGLE n 1.419 0.0100 1.419 0.0100 +U0K C7 C9 SINGLE y 1.425 0.0200 1.425 0.0200 +U0K C9 C20 DOUBLE y 1.410 0.0129 1.410 0.0129 +U0K N8 C20 SINGLE y 1.346 0.0139 1.346 0.0139 +U0K C9 C10 SINGLE y 1.416 0.0115 1.416 0.0115 +U0K N8 C11 DOUBLE y 1.342 0.0166 1.342 0.0166 +U0K N3 C10 SINGLE n 1.339 0.0104 1.339 0.0104 +U0K N4 C10 DOUBLE y 1.338 0.0109 1.338 0.0109 +U0K N7 C15 DOUBLE y 1.325 0.0100 1.325 0.0100 +U0K C12 C15 SINGLE y 1.381 0.0200 1.381 0.0200 +U0K N4 C11 SINGLE y 1.338 0.0100 1.338 0.0100 +U0K N5 C11 SINGLE n 1.368 0.0127 1.368 0.0127 +U0K N6 N7 SINGLE y 1.368 0.0130 1.368 0.0130 +U0K O1 C18 SINGLE n 1.417 0.0166 1.417 0.0166 +U0K O1 C19 SINGLE n 1.421 0.0100 1.421 0.0100 +U0K N5 C12 SINGLE n 1.364 0.0200 1.364 0.0200 +U0K C12 C13 DOUBLE y 1.378 0.0184 1.378 0.0184 U0K C17 C18 SINGLE n 1.523 0.0100 1.523 0.0100 -U0K N6 C13 SINGLE y 1.351 0.0139 1.351 0.0139 -U0K N6 C16 SINGLE n 1.462 0.0108 1.462 0.0108 +U0K N6 C13 SINGLE y 1.351 0.0138 1.351 0.0138 +U0K N6 C16 SINGLE n 1.461 0.0100 1.461 0.0100 U0K C16 C19 SINGLE n 1.540 0.0100 1.540 0.0100 -U0K C13 C14 SINGLE n 1.491 0.0100 1.491 0.0100 +U0K C13 C14 SINGLE n 1.487 0.0100 1.487 0.0100 U0K C16 C17 SINGLE n 1.538 0.0100 1.538 0.0100 -U0K C1 H1 SINGLE n 1.089 0.0100 0.971 0.0169 -U0K C1 H2 SINGLE n 1.089 0.0100 0.971 0.0169 -U0K C1 H3 SINGLE n 1.089 0.0100 0.971 0.0169 -U0K C2 H4 SINGLE n 1.089 0.0100 0.982 0.0200 -U0K C3 H5 SINGLE n 1.089 0.0100 0.983 0.0200 -U0K C3 H6 SINGLE n 1.089 0.0100 0.983 0.0200 -U0K N3 H7 SINGLE n 1.016 0.0100 0.877 0.0200 -U0K N3 H8 SINGLE n 1.016 0.0100 0.877 0.0200 -U0K C4 H9 SINGLE n 1.089 0.0100 0.987 0.0200 -U0K C4 H10 SINGLE n 1.089 0.0100 0.987 0.0200 -U0K C5 H11 SINGLE n 1.089 0.0100 0.980 0.0135 -U0K C5 H12 SINGLE n 1.089 0.0100 0.980 0.0135 -U0K N5 H13 SINGLE n 1.016 0.0100 0.875 0.0200 -U0K C14 H14 SINGLE n 1.089 0.0100 0.968 0.0138 -U0K C14 H15 SINGLE n 1.089 0.0100 0.968 0.0138 -U0K C14 H16 SINGLE n 1.089 0.0100 0.968 0.0138 -U0K C15 H17 SINGLE n 1.082 0.0130 0.949 0.0120 -U0K C16 H18 SINGLE n 1.089 0.0100 0.998 0.0100 -U0K C17 H19 SINGLE n 1.089 0.0100 0.988 0.0100 -U0K C17 H20 SINGLE n 1.089 0.0100 0.988 0.0100 -U0K C18 H21 SINGLE n 1.089 0.0100 0.989 0.0100 -U0K C18 H22 SINGLE n 1.089 0.0100 0.989 0.0100 -U0K C19 H23 SINGLE n 1.089 0.0100 0.988 0.0100 -U0K C19 H24 SINGLE n 1.089 0.0100 0.988 0.0100 -U0K C21 H25 SINGLE n 1.089 0.0100 0.968 0.0155 -U0K C21 H26 SINGLE n 1.089 0.0100 0.968 0.0155 -U0K C21 H27 SINGLE n 1.089 0.0100 0.968 0.0155 +U0K C1 H1 SINGLE n 1.092 0.0100 0.975 0.0200 +U0K C1 H2 SINGLE n 1.092 0.0100 0.975 0.0200 +U0K C1 H3 SINGLE n 1.092 0.0100 0.975 0.0200 +U0K C2 H4 SINGLE n 1.092 0.0100 0.989 0.0161 +U0K C3 H5 SINGLE n 1.092 0.0100 0.980 0.0163 +U0K C3 H6 SINGLE n 1.092 0.0100 0.980 0.0163 +U0K N3 H7 SINGLE n 1.013 0.0120 0.880 0.0200 +U0K N3 H8 SINGLE n 1.013 0.0120 0.880 0.0200 +U0K C4 H9 SINGLE n 1.092 0.0100 0.985 0.0194 +U0K C4 H10 SINGLE n 1.092 0.0100 0.985 0.0194 +U0K C5 H11 SINGLE n 1.092 0.0100 0.976 0.0100 +U0K C5 H12 SINGLE n 1.092 0.0100 0.976 0.0100 +U0K N5 H13 SINGLE n 1.013 0.0120 0.868 0.0200 +U0K C14 H14 SINGLE n 1.092 0.0100 0.969 0.0140 +U0K C14 H15 SINGLE n 1.092 0.0100 0.969 0.0140 +U0K C14 H16 SINGLE n 1.092 0.0100 0.969 0.0140 +U0K C15 H17 SINGLE n 1.085 0.0150 0.952 0.0102 +U0K C16 H18 SINGLE n 1.092 0.0100 0.998 0.0100 +U0K C17 H19 SINGLE n 1.092 0.0100 0.988 0.0100 +U0K C17 H20 SINGLE n 1.092 0.0100 0.988 0.0100 +U0K C18 H21 SINGLE n 1.092 0.0100 0.988 0.0100 +U0K C18 H22 SINGLE n 1.092 0.0100 0.988 0.0100 +U0K C19 H23 SINGLE n 1.092 0.0100 0.988 0.0100 +U0K C19 H24 SINGLE n 1.092 0.0100 0.988 0.0100 +U0K C21 H25 SINGLE n 1.092 0.0100 0.969 0.0168 +U0K C21 H26 SINGLE n 1.092 0.0100 0.969 0.0168 +U0K C21 H27 SINGLE n 1.092 0.0100 0.969 0.0168 loop_ _chem_comp_angle.comp_id @@ -158,119 +222,119 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -U0K C2 C1 H1 109.466 1.50 -U0K C2 C1 H2 109.466 1.50 -U0K C2 C1 H3 109.466 1.50 -U0K H1 C1 H2 109.421 1.50 -U0K H1 C1 H3 109.421 1.50 -U0K H2 C1 H3 109.421 1.50 -U0K C2 N1 C5 113.160 1.77 -U0K C2 N1 C6 123.420 2.85 -U0K C5 N1 C6 123.420 2.85 -U0K C18 O1 C19 107.463 3.00 -U0K C3 C2 C1 113.853 1.50 -U0K C3 C2 N1 102.354 1.84 -U0K C3 C2 H4 109.695 1.50 -U0K C1 C2 N1 109.797 2.76 -U0K C1 C2 H4 109.433 1.50 -U0K N1 C2 H4 110.672 1.50 -U0K C4 C3 C2 104.777 1.54 -U0K C4 C3 H5 110.886 1.50 -U0K C4 C3 H6 110.886 1.50 -U0K C2 C3 H5 110.739 1.50 -U0K C2 C3 H6 110.739 1.50 -U0K H5 C3 H6 108.922 1.50 -U0K C10 N3 H7 119.737 1.50 -U0K C10 N3 H8 119.737 1.50 -U0K H7 N3 H8 120.527 1.88 -U0K C3 C4 C5 104.494 1.99 -U0K C3 C4 H9 110.864 1.50 -U0K C3 C4 H10 110.864 1.50 -U0K C5 C4 H9 110.805 1.50 -U0K C5 C4 H10 110.805 1.50 -U0K H9 C4 H10 108.899 1.50 -U0K C10 N4 C11 119.177 1.50 -U0K C4 C5 N1 103.376 1.50 -U0K C4 C5 H11 111.145 1.50 -U0K C4 C5 H12 111.145 1.50 -U0K N1 C5 H11 111.059 1.50 -U0K N1 C5 H12 111.059 1.50 -U0K H11 C5 H12 109.083 1.50 -U0K C11 N5 C12 126.426 3.00 -U0K C11 N5 H13 116.619 1.50 -U0K C12 N5 H13 116.955 2.82 -U0K N1 C6 N9 121.739 3.00 -U0K N1 C6 C7 129.573 3.00 -U0K N9 C6 C7 108.689 1.50 -U0K N7 N6 C13 108.906 1.62 -U0K N7 N6 C16 121.937 1.89 -U0K C13 N6 C16 129.157 2.24 -U0K C6 C7 C8 126.202 2.00 -U0K C6 C7 C9 107.537 1.50 -U0K C8 C7 C9 126.261 1.50 -U0K C15 N7 N6 106.671 1.50 -U0K N2 C8 C7 178.257 1.50 -U0K C20 N8 C11 113.981 1.50 -U0K C7 C9 C20 106.990 1.50 -U0K C7 C9 C10 136.200 2.28 -U0K C20 C9 C10 116.810 1.50 -U0K C21 N9 C6 124.835 2.75 -U0K C21 N9 C20 124.908 2.72 -U0K C6 N9 C20 107.594 1.50 -U0K C9 C10 N3 122.643 1.50 -U0K C9 C10 N4 119.366 1.50 -U0K N3 C10 N4 117.991 1.50 -U0K N8 C11 N4 125.541 1.50 -U0K N8 C11 N5 117.364 2.85 -U0K N4 C11 N5 117.095 2.61 -U0K C15 C12 N5 127.464 2.73 -U0K C15 C12 C13 106.505 1.50 -U0K N5 C12 C13 126.031 1.77 -U0K C12 C13 N6 107.973 2.30 -U0K C12 C13 C14 128.927 2.21 -U0K N6 C13 C14 123.100 1.69 -U0K C13 C14 H14 109.622 1.50 -U0K C13 C14 H15 109.622 1.50 -U0K C13 C14 H16 109.622 1.50 -U0K H14 C14 H15 109.354 1.50 -U0K H14 C14 H16 109.354 1.50 -U0K H15 C14 H16 109.354 1.50 -U0K N7 C15 C12 109.945 1.50 -U0K N7 C15 H17 123.337 1.83 -U0K C12 C15 H17 126.717 2.33 -U0K N6 C16 C19 113.527 1.51 -U0K N6 C16 C17 113.527 1.51 -U0K N6 C16 H18 109.222 1.50 -U0K C19 C16 C17 104.443 2.26 -U0K C19 C16 H18 109.235 1.50 -U0K C17 C16 H18 109.222 1.50 -U0K C18 C17 C16 103.031 1.50 +U0K C2 C1 H1 109.473 1.50 +U0K C2 C1 H2 109.473 1.50 +U0K C2 C1 H3 109.473 1.50 +U0K H1 C1 H2 109.384 1.50 +U0K H1 C1 H3 109.384 1.50 +U0K H2 C1 H3 109.384 1.50 +U0K C2 N1 C5 112.694 3.00 +U0K C2 N1 C6 123.653 3.00 +U0K C5 N1 C6 123.653 3.00 +U0K C18 O1 C19 105.698 1.50 +U0K C3 C2 C1 113.892 1.68 +U0K C3 C2 N1 102.927 1.50 +U0K C3 C2 H4 109.499 1.75 +U0K C1 C2 N1 110.546 3.00 +U0K C1 C2 H4 109.315 1.50 +U0K N1 C2 H4 109.550 1.50 +U0K C4 C3 C2 105.446 3.00 +U0K C4 C3 H5 110.891 1.59 +U0K C4 C3 H6 110.891 1.59 +U0K C2 C3 H5 110.649 1.50 +U0K C2 C3 H6 110.649 1.50 +U0K H5 C3 H6 108.880 2.25 +U0K C10 N3 H7 119.917 3.00 +U0K C10 N3 H8 119.917 3.00 +U0K H7 N3 H8 120.166 3.00 +U0K C3 C4 C5 104.691 3.00 +U0K C3 C4 H9 110.897 1.50 +U0K C3 C4 H10 110.897 1.50 +U0K C5 C4 H9 111.017 1.50 +U0K C5 C4 H10 111.017 1.50 +U0K H9 C4 H10 108.871 1.50 +U0K C10 N4 C11 119.150 1.50 +U0K C4 C5 N1 102.935 1.50 +U0K C4 C5 H11 111.200 1.50 +U0K C4 C5 H12 111.200 1.50 +U0K N1 C5 H11 111.178 1.50 +U0K N1 C5 H12 111.178 1.50 +U0K H11 C5 H12 109.137 1.50 +U0K C11 N5 C12 124.437 3.00 +U0K C11 N5 H13 117.809 1.50 +U0K C12 N5 H13 117.754 2.76 +U0K N1 C6 N9 123.499 3.00 +U0K N1 C6 C7 129.029 3.00 +U0K N9 C6 C7 107.472 1.79 +U0K N7 N6 C13 109.149 1.80 +U0K N7 N6 C16 121.468 1.50 +U0K C13 N6 C16 129.383 3.00 +U0K C6 C7 C8 126.434 3.00 +U0K C6 C7 C9 108.283 1.50 +U0K C8 C7 C9 125.282 2.00 +U0K C15 N7 N6 105.075 1.50 +U0K N2 C8 C7 180.000 3.00 +U0K C20 N8 C11 113.975 1.50 +U0K C7 C9 C20 107.439 1.51 +U0K C7 C9 C10 135.729 3.00 +U0K C20 C9 C10 116.832 1.50 +U0K C21 N9 C6 126.720 2.34 +U0K C21 N9 C20 125.243 1.50 +U0K C6 N9 C20 108.037 1.50 +U0K C9 C10 N3 122.409 1.50 +U0K C9 C10 N4 119.396 1.50 +U0K N3 C10 N4 118.194 1.50 +U0K N8 C11 N4 125.457 1.50 +U0K N8 C11 N5 117.447 3.00 +U0K N4 C11 N5 117.096 3.00 +U0K C15 C12 N5 126.511 3.00 +U0K C15 C12 C13 107.438 3.00 +U0K N5 C12 C13 126.051 3.00 +U0K C12 C13 N6 107.796 3.00 +U0K C12 C13 C14 128.742 3.00 +U0K N6 C13 C14 123.462 1.50 +U0K C13 C14 H14 109.611 1.50 +U0K C13 C14 H15 109.611 1.50 +U0K C13 C14 H16 109.611 1.50 +U0K H14 C14 H15 109.316 1.72 +U0K H14 C14 H16 109.316 1.72 +U0K H15 C14 H16 109.316 1.72 +U0K N7 C15 C12 110.542 1.50 +U0K N7 C15 H17 123.227 3.00 +U0K C12 C15 H17 126.231 3.00 +U0K N6 C16 C19 112.379 1.50 +U0K N6 C16 C17 112.680 1.50 +U0K N6 C16 H18 108.953 1.50 +U0K C19 C16 C17 103.468 1.50 +U0K C19 C16 H18 109.546 1.50 +U0K C17 C16 H18 109.545 1.50 +U0K C18 C17 C16 102.752 1.50 U0K C18 C17 H19 111.169 1.50 U0K C18 C17 H20 111.169 1.50 U0K C16 C17 H19 111.209 1.50 U0K C16 C17 H20 111.209 1.50 U0K H19 C17 H20 109.097 1.50 -U0K O1 C18 C17 106.763 3.00 -U0K O1 C18 H21 110.289 1.50 -U0K O1 C18 H22 110.289 1.50 +U0K O1 C18 C17 104.913 1.50 +U0K O1 C18 H21 110.315 1.50 +U0K O1 C18 H22 110.315 1.50 U0K C17 C18 H21 110.523 1.50 U0K C17 C18 H22 110.523 1.50 -U0K H21 C18 H22 108.637 1.50 -U0K O1 C19 C16 105.931 1.50 -U0K O1 C19 H23 110.363 1.50 -U0K O1 C19 H24 110.363 1.50 +U0K H21 C18 H22 108.674 1.50 +U0K O1 C19 C16 106.827 1.50 +U0K O1 C19 H23 110.363 1.50 +U0K O1 C19 H24 110.363 1.50 U0K C16 C19 H23 110.388 1.50 U0K C16 C19 H24 110.388 1.50 -U0K H23 C19 H24 108.621 1.50 -U0K N9 C20 C9 108.342 1.69 -U0K N9 C20 N8 126.534 1.56 -U0K C9 C20 N8 125.125 1.50 -U0K N9 C21 H25 109.468 1.50 -U0K N9 C21 H26 109.468 1.50 -U0K N9 C21 H27 109.468 1.50 -U0K H25 C21 H26 109.427 1.50 -U0K H25 C21 H27 109.427 1.50 -U0K H26 C21 H27 109.427 1.50 +U0K H23 C19 H24 108.672 1.50 +U0K N9 C20 C9 108.768 1.50 +U0K N9 C20 N8 126.043 1.50 +U0K C9 C20 N8 125.189 1.50 +U0K N9 C21 H25 109.493 1.50 +U0K N9 C21 H26 109.493 1.50 +U0K N9 C21 H27 109.493 1.50 +U0K H25 C21 H26 109.437 2.37 +U0K H25 C21 H27 109.437 2.37 +U0K H26 C21 H27 109.437 2.37 loop_ _chem_comp_tor.comp_id @@ -282,40 +346,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -U0K sp3_sp3_58 H1 C1 C2 C3 180.000 10.0 3 -U0K sp2_sp2_9 N8 C11 N5 C12 180.000 5.0 2 -U0K sp2_sp2_13 C15 C12 N5 C11 180.000 5.0 2 -U0K const_42 N1 C6 C7 C8 0.000 10.0 2 -U0K const_30 N1 C6 N9 C21 0.000 10.0 2 -U0K const_15 C13 N6 N7 C15 0.000 10.0 2 -U0K const_47 C14 C13 N6 N7 180.000 10.0 2 -U0K sp2_sp3_19 N7 N6 C16 C19 150.000 10.0 6 -U0K other_tor_1 N2 C8 C7 C6 90.000 10.0 1 -U0K const_37 C8 C7 C9 C20 180.000 10.0 2 -U0K const_17 C12 C15 N7 N6 0.000 10.0 2 -U0K const_14 N5 C11 N8 C20 180.000 10.0 2 -U0K const_12 N9 C20 N8 C11 180.000 10.0 2 -U0K const_sp2_sp2_6 N3 C10 C9 C7 0.000 5.0 2 -U0K const_sp2_sp2_7 N9 C20 C9 C7 0.000 5.0 2 -U0K const_32 C9 C20 N9 C21 180.000 10.0 2 -U0K sp2_sp3_13 C6 N9 C21 H25 150.000 10.0 6 -U0K sp2_sp2_1 N9 C6 N1 C2 180.000 5.0 2 -U0K sp2_sp3_2 C5 N1 C2 C1 120.000 10.0 6 -U0K sp2_sp3_7 C2 N1 C5 C4 0.000 10.0 6 -U0K const_26 N5 C12 C13 C14 0.000 10.0 2 -U0K const_21 N5 C12 C15 N7 180.000 10.0 2 -U0K sp2_sp3_25 C12 C13 C14 H14 150.000 10.0 6 -U0K sp3_sp3_16 N6 C16 C17 C18 -60.000 10.0 3 -U0K sp3_sp3_25 N6 C16 C19 O1 180.000 10.0 3 -U0K sp3_sp3_4 C16 C17 C18 O1 -60.000 10.0 3 -U0K sp3_sp3_1 C17 C18 O1 C19 60.000 10.0 3 -U0K sp3_sp3_67 C16 C19 O1 C18 180.000 10.0 3 -U0K sp3_sp3_34 C1 C2 C3 C4 180.000 10.0 3 -U0K sp3_sp3_40 C2 C3 C4 C5 60.000 10.0 3 -U0K sp2_sp2_5 C9 C10 N3 H7 180.000 5.0 2 -U0K sp3_sp3_49 C3 C4 C5 N1 -60.000 10.0 3 -U0K const_sp2_sp2_2 N3 C10 N4 C11 180.000 5.0 2 -U0K const_44 N5 C11 N4 C10 180.000 10.0 2 +U0K sp3_sp3_1 H1 C1 C2 C3 180.000 10.0 3 +U0K sp2_sp2_1 N8 C11 N5 C12 180.000 5.0 2 +U0K sp2_sp2_2 C15 C12 N5 C11 180.000 5.0 2 +U0K const_0 N1 C6 C7 C8 0.000 0.0 1 +U0K const_1 N1 C6 N9 C21 0.000 0.0 1 +U0K const_2 C13 N6 N7 C15 0.000 0.0 1 +U0K const_3 C14 C13 N6 N7 180.000 0.0 1 +U0K sp2_sp3_1 N7 N6 C16 C19 150.000 20.0 6 +U0K const_4 C8 C7 C9 C20 180.000 0.0 1 +U0K const_5 C12 C15 N7 N6 0.000 0.0 1 +U0K const_6 N5 C11 N8 C20 180.000 0.0 1 +U0K const_7 N9 C20 N8 C11 180.000 0.0 1 +U0K const_8 N3 C10 C9 C7 0.000 0.0 1 +U0K const_9 N9 C20 C9 C7 0.000 0.0 1 +U0K const_10 C9 C20 N9 C21 180.000 0.0 1 +U0K sp2_sp3_2 C6 N9 C21 H25 150.000 20.0 6 +U0K sp2_sp2_3 N9 C6 N1 C2 180.000 5.0 2 +U0K sp2_sp3_3 C5 N1 C2 C1 120.000 20.0 6 +U0K sp2_sp3_4 C2 N1 C5 C4 0.000 20.0 6 +U0K const_11 N5 C12 C13 C14 0.000 0.0 1 +U0K const_12 N5 C12 C15 N7 180.000 0.0 1 +U0K sp2_sp3_5 C12 C13 C14 H14 150.000 20.0 6 +U0K sp3_sp3_2 N6 C16 C17 C18 -60.000 10.0 3 +U0K sp3_sp3_3 N6 C16 C19 O1 180.000 10.0 3 +U0K sp3_sp3_4 C16 C17 C18 O1 -60.000 10.0 3 +U0K sp3_sp3_5 C17 C18 O1 C19 60.000 10.0 3 +U0K sp3_sp3_6 C16 C19 O1 C18 180.000 10.0 3 +U0K sp3_sp3_7 C1 C2 C3 C4 180.000 10.0 3 +U0K sp3_sp3_8 C2 C3 C4 C5 60.000 10.0 3 +U0K sp2_sp2_4 C9 C10 N3 H7 180.000 5.0 2 +U0K sp3_sp3_9 C3 C4 C5 N1 -60.000 10.0 3 +U0K const_13 N3 C10 N4 C11 180.000 0.0 1 +U0K const_14 N5 C11 N4 C10 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -325,7 +388,7 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -U0K chir_1 C2 N1 C3 C1 negative +U0K chir_1 C2 N1 C3 C1 negative U0K chir_2 C16 N6 C19 C17 negative loop_ @@ -334,40 +397,78 @@ _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd U0K plan-1 C10 0.020 -U0K plan-1 C11 0.020 U0K plan-1 C20 0.020 U0K plan-1 C21 0.020 -U0K plan-1 C6 0.020 -U0K plan-1 C7 0.020 -U0K plan-1 C8 0.020 -U0K plan-1 C9 0.020 -U0K plan-1 N1 0.020 -U0K plan-1 N3 0.020 -U0K plan-1 N4 0.020 -U0K plan-1 N5 0.020 -U0K plan-1 N8 0.020 -U0K plan-1 N9 0.020 +U0K plan-1 C6 0.020 +U0K plan-1 C7 0.020 +U0K plan-1 C8 0.020 +U0K plan-1 C9 0.020 +U0K plan-1 N1 0.020 +U0K plan-1 N8 0.020 +U0K plan-1 N9 0.020 U0K plan-2 C12 0.020 U0K plan-2 C13 0.020 U0K plan-2 C14 0.020 U0K plan-2 C15 0.020 U0K plan-2 C16 0.020 U0K plan-2 H17 0.020 -U0K plan-2 N5 0.020 -U0K plan-2 N6 0.020 -U0K plan-2 N7 0.020 -U0K plan-3 C2 0.020 -U0K plan-3 C5 0.020 -U0K plan-3 C6 0.020 -U0K plan-3 N1 0.020 -U0K plan-4 C10 0.020 -U0K plan-4 H7 0.020 -U0K plan-4 H8 0.020 -U0K plan-4 N3 0.020 -U0K plan-5 C11 0.020 -U0K plan-5 C12 0.020 -U0K plan-5 H13 0.020 -U0K plan-5 N5 0.020 +U0K plan-2 N5 0.020 +U0K plan-2 N6 0.020 +U0K plan-2 N7 0.020 +U0K plan-3 C10 0.020 +U0K plan-3 C11 0.020 +U0K plan-3 C20 0.020 +U0K plan-3 C7 0.020 +U0K plan-3 C9 0.020 +U0K plan-3 N3 0.020 +U0K plan-3 N4 0.020 +U0K plan-3 N5 0.020 +U0K plan-3 N8 0.020 +U0K plan-3 N9 0.020 +U0K plan-4 C2 0.020 +U0K plan-4 C5 0.020 +U0K plan-4 C6 0.020 +U0K plan-4 N1 0.020 +U0K plan-5 C10 0.020 +U0K plan-5 H7 0.020 +U0K plan-5 H8 0.020 +U0K plan-5 N3 0.020 +U0K plan-6 C11 0.020 +U0K plan-6 C12 0.020 +U0K plan-6 H13 0.020 +U0K plan-6 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +U0K ring-1 C6 YES +U0K ring-1 C7 YES +U0K ring-1 C9 YES +U0K ring-1 N9 YES +U0K ring-1 C20 YES +U0K ring-2 N6 YES +U0K ring-2 N7 YES +U0K ring-2 C12 YES +U0K ring-2 C13 YES +U0K ring-2 C15 YES +U0K ring-3 N4 YES +U0K ring-3 N8 YES +U0K ring-3 C9 YES +U0K ring-3 C10 YES +U0K ring-3 C11 YES +U0K ring-3 C20 YES +U0K ring-4 N1 NO +U0K ring-4 C2 NO +U0K ring-4 C3 NO +U0K ring-4 C4 NO +U0K ring-4 C5 NO +U0K ring-5 O1 NO +U0K ring-5 C16 NO +U0K ring-5 C17 NO +U0K ring-5 C18 NO +U0K ring-5 C19 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -375,19 +476,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -U0K InChI InChI 1.03 InChI=1S/C21H27N9O/c1-12-5-4-7-29(12)20-15(9-22)17-18(23)26-21(27-19(17)28(20)3)25-16-10-24-30(13(16)2)14-6-8-31-11-14/h10,12,14H,4-8,11H2,1-3H3,(H3,23,25,26,27)/t12-,14-/m1/s1 -U0K InChIKey InChI 1.03 QSDVZPULRUJSBC-TZMCWYRMSA-N -U0K SMILES_CANONICAL CACTVS 3.385 C[C@@H]1CCCN1c2n(C)c3nc(Nc4cnn([C@@H]5CCOC5)c4C)nc(N)c3c2C#N -U0K SMILES CACTVS 3.385 C[CH]1CCCN1c2n(C)c3nc(Nc4cnn([CH]5CCOC5)c4C)nc(N)c3c2C#N -U0K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1c(cnn1[C@@H]2CCOC2)Nc3nc(c4c(c(n(c4n3)C)N5CCC[C@H]5C)C#N)N -U0K SMILES "OpenEye OEToolkits" 2.0.7 Cc1c(cnn1C2CCOC2)Nc3nc(c4c(c(n(c4n3)C)N5CCCC5C)C#N)N +U0K InChI InChI 1.03 "InChI=1S/C21H27N9O/c1-12-5-4-7-29(12)20-15(9-22)17-18(23)26-21(27-19(17)28(20)3)25-16-10-24-30(13(16)2)14-6-8-31-11-14/h10,12,14H,4-8,11H2,1-3H3,(H3,23,25,26,27)/t12-,14-/m1/s1" +U0K InChIKey InChI 1.03 QSDVZPULRUJSBC-TZMCWYRMSA-N +U0K SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CCCN1c2n(C)c3nc(Nc4cnn([C@@H]5CCOC5)c4C)nc(N)c3c2C#N" +U0K SMILES CACTVS 3.385 "C[CH]1CCCN1c2n(C)c3nc(Nc4cnn([CH]5CCOC5)c4C)nc(N)c3c2C#N" +U0K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cnn1[C@@H]2CCOC2)Nc3nc(c4c(c(n(c4n3)C)N5CCC[C@H]5C)C#N)N" +U0K SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(cnn1C2CCOC2)Nc3nc(c4c(c(n(c4n3)C)N5CCCC5C)C#N)N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -U0K acedrg 243 "dictionary generator" -U0K acedrg_database 11 "data source" -U0K rdkit 2017.03.2 "Chemoinformatics tool" -U0K refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +U0K acedrg 326 "dictionary generator" +U0K acedrg_database 12 "data source" +U0K rdkit 2023.03.3 "Chemoinformatics tool" +U0K servalcat 0.4.120 'optimization tool' diff --git a/u/U0N.cif b/u/U0N.cif index e2e8e8c3a..a3631c5c7 100644 --- a/u/U0N.cif +++ b/u/U0N.cif @@ -7,132 +7,188 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -U0N U0N 4-amino-2-[(1,3-dimethyl-1H-pyrazol-4-yl)amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile NON-POLYMER 50 27 . +U0N U0N "4-amino-2-[(1,3-dimethyl-1H-pyrazol-4-yl)amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" NON-POLYMER 50 27 . data_comp_U0N loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -U0N C1 C CH3 0 4.129 -5.850 13.306 -U0N N1 N NR5 0 4.766 -7.257 15.221 -U0N C2 C CH1 0 5.196 -6.739 13.913 -U0N N2 N NSP 0 7.458 -4.681 16.439 -U0N C3 C CH2 0 5.459 -8.019 13.112 -U0N N3 N NH2 0 5.348 -3.101 19.132 -U0N C4 C CH2 0 5.756 -9.082 14.161 -U0N N4 N NRD6 0 3.174 -3.614 19.716 -U0N C5 C CH2 0 4.863 -8.713 15.323 -U0N N5 N NH1 0 0.998 -4.038 20.393 -U0N C6 C CR5 0 4.328 -6.432 16.282 -U0N N6 N NT 0 -2.347 -5.055 19.709 -U0N C7 C CR5 0 5.046 -5.419 16.941 -U0N N7 N NRD5 0 -2.402 -5.038 21.078 -U0N C8 C CSP 0 6.384 -5.020 16.665 -U0N N8 N NRD6 0 1.890 -5.338 18.629 -U0N C9 C CR56 0 4.187 -4.859 17.943 -U0N N9 N NR5 0 3.062 -6.504 16.847 -U0N C10 C CR6 0 4.254 -3.847 18.933 -U0N C11 C CR6 0 2.050 -4.345 19.544 -U0N C12 C CR5 0 -0.346 -4.445 20.350 -U0N C13 C CR15 0 -1.124 -4.697 19.247 -U0N C14 C CH3 0 -3.529 -5.427 18.936 -U0N C15 C CR5 0 -1.184 -4.664 21.464 -U0N C16 C CH3 0 -0.893 -4.541 22.924 -U0N C17 C CR56 0 2.963 -5.566 17.849 -U0N C18 C CH3 0 1.997 -7.421 16.461 -U0N H1 H H 0 4.149 -4.980 13.736 -U0N H2 H H 0 3.257 -6.255 13.436 -U0N H3 H H 0 4.298 -5.744 12.356 -U0N H4 H H 0 6.031 -6.230 14.002 -U0N H5 H H 0 6.226 -7.900 12.509 -U0N H6 H H 0 4.671 -8.265 12.579 -U0N H7 H H 0 5.624 -2.944 19.950 -U0N H8 H H 0 5.783 -2.775 18.444 -U0N H9 H H 0 6.707 -9.060 14.427 -U0N H10 H H 0 5.539 -9.983 13.822 -U0N H11 H H 0 3.981 -9.132 15.237 -U0N H12 H H 0 5.263 -8.981 16.176 -U0N H13 H H 0 1.187 -3.511 21.068 -U0N H14 H H 0 -0.862 -4.644 18.340 -U0N H15 H H 0 -4.052 -6.071 19.436 -U0N H16 H H 0 -3.253 -5.819 18.094 -U0N H17 H H 0 -4.065 -4.638 18.765 -U0N H18 H H 0 -1.688 -4.239 23.390 -U0N H19 H H 0 -0.178 -3.898 23.059 -U0N H20 H H 0 -0.621 -5.403 23.275 -U0N H21 H H 0 1.137 -6.996 16.594 -U0N H22 H H 0 2.047 -8.221 17.003 -U0N H23 H H 0 2.094 -7.659 15.528 +U0N C1 C1 C CH3 0 4.801 -5.729 13.076 +U0N N1 N1 N NH0 0 4.717 -7.233 15.066 +U0N C2 C2 C CH1 0 5.555 -6.742 13.935 +U0N N2 N2 N NSP 0 7.349 -4.622 16.443 +U0N C3 C3 C CH2 0 5.977 -8.020 13.190 +U0N N3 N3 N NH2 0 5.285 -3.184 19.144 +U0N C4 C4 C CH2 0 5.848 -9.115 14.221 +U0N N4 N4 N N20 0 3.143 -3.752 19.728 +U0N C5 C5 C CH2 0 4.620 -8.699 15.009 +U0N N5 N5 N NH1 0 1.021 -4.178 20.454 +U0N C6 C6 C CR5 0 4.218 -6.425 16.154 +U0N N6 N6 N NH0 0 -2.278 -5.398 19.974 +U0N C7 C7 C CR5 0 4.960 -5.442 16.879 +U0N N7 N7 N N20 0 -2.382 -4.916 21.239 +U0N C8 C8 C CSP 0 6.284 -4.989 16.638 +U0N N8 N8 N N20 0 1.860 -5.428 18.628 +U0N C9 C9 C CR56 0 4.128 -4.927 17.906 +U0N N9 N9 N NH0 0 2.983 -6.552 16.800 +U0N C10 C10 C CR6 0 4.202 -3.947 18.932 +U0N C11 C11 C CR6 0 2.032 -4.483 19.568 +U0N C12 C12 C CR5 0 -0.316 -4.578 20.461 +U0N C13 C13 C CR15 0 -1.047 -5.220 19.485 +U0N C14 C14 C CH3 0 -3.428 -6.018 19.328 +U0N C15 C15 C CR5 0 -1.197 -4.417 21.556 +U0N C16 C16 C CH3 0 -0.994 -3.810 22.897 +U0N C17 C17 C CR56 0 2.917 -5.629 17.820 +U0N C18 C18 C CH3 0 1.860 -7.412 16.438 +U0N H1 H1 H H 0 4.570 -4.953 13.619 +U0N H2 H2 H H 0 3.985 -6.137 12.730 +U0N H3 H3 H H 0 5.365 -5.447 12.332 +U0N H4 H4 H H 0 6.368 -6.311 14.291 +U0N H5 H5 H H 0 5.395 -8.195 12.419 +U0N H6 H6 H H 0 6.902 -7.945 12.875 +U0N H7 H7 H H 0 5.283 -2.590 19.796 +U0N H8 H8 H H 0 6.001 -3.260 18.647 +U0N H9 H9 H H 0 6.646 -9.159 14.798 +U0N H10 H10 H H 0 5.714 -9.991 13.791 +U0N H11 H11 H H 0 4.634 -9.084 15.906 +U0N H12 H12 H H 0 3.800 -8.979 14.559 +U0N H13 H13 H H 0 1.231 -3.646 21.107 +U0N H14 H14 H H 0 -0.790 -5.484 18.617 +U0N H15 H15 H H 0 -3.985 -6.441 19.992 +U0N H16 H16 H H 0 -3.125 -6.682 18.696 +U0N H17 H17 H H 0 -3.940 -5.346 18.862 +U0N H18 H18 H H 0 -1.828 -3.430 23.212 +U0N H19 H19 H H 0 -0.325 -3.112 22.840 +U0N H20 H20 H H 0 -0.695 -4.490 23.519 +U0N H21 H21 H H 0 1.180 -7.383 17.127 +U0N H22 H22 H H 0 2.158 -8.326 16.352 +U0N H23 H23 H H 0 1.479 -7.112 15.599 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +U0N C1 C(C[5]C[5]N[5]H)(H)3 +U0N N1 N[5](C[5a]C[5a]N[5a])(C[5]C[5]CH)(C[5]C[5]HH){1|C<2>,1|C<4>,2|C<3>,4|H<1>} +U0N C2 C[5](N[5]C[5a]C[5])(C[5]C[5]HH)(CH3)(H){1|C<3>,1|N<3>,4|H<1>} +U0N N2 N(CC[5a]) +U0N C3 C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>} +U0N N3 N(C[6a]C[5a,6a]N[6a])(H)2 +U0N C4 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,1|C<4>,1|H<1>} +U0N N4 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]N){2|C<3>} +U0N C5 C[5](N[5]C[5a]C[5])(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +U0N N5 N(C[5a]C[5a]2)(C[6a]N[6a]2)(H) +U0N C6 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(N[5]C[5]2){1|C<3>,1|N<2>,3|C<4>,3|H<1>} +U0N N6 N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CH3){1|C<4>,1|N<3>} +U0N C7 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(CN){1|N<3>,2|N<2>,3|C<4>} +U0N N7 N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|H<1>,1|N<3>} +U0N C8 C(C[5a]C[5a,6a]C[5a])(N) +U0N N8 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){1|C<4>,3|C<3>} +U0N C9 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]N){1|C<3>,1|C<4>,1|N<3>} +U0N N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N[5])(CH3){1|C<2>,2|C<3>,2|C<4>} +U0N C10 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NHH){1|C<2>,1|C<3>,1|N<2>,2|N<3>} +U0N C11 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(NC[5a]H){1|C<3>,2|N<3>} +U0N C12 C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NC[6a]H){1|C<4>} +U0N C13 C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(H){1|C<4>} +U0N C14 C(N[5a]C[5a]N[5a])(H)3 +U0N C15 C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>} +U0N C16 C(C[5a]C[5a]N[5a])(H)3 +U0N C17 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<2>,1|N<2>,3|N<3>} +U0N C18 C(N[5a]C[5a,6a]C[5a])(H)3 +U0N H1 H(CC[5]HH) +U0N H2 H(CC[5]HH) +U0N H3 H(CC[5]HH) +U0N H4 H(C[5]C[5]N[5]C) +U0N H5 H(C[5]C[5]2H) +U0N H6 H(C[5]C[5]2H) +U0N H7 H(NC[6a]H) +U0N H8 H(NC[6a]H) +U0N H9 H(C[5]C[5]2H) +U0N H10 H(C[5]C[5]2H) +U0N H11 H(C[5]C[5]N[5]H) +U0N H12 H(C[5]C[5]N[5]H) +U0N H13 H(NC[5a]C[6a]) +U0N H14 H(C[5a]C[5a]N[5a]) +U0N H15 H(CN[5a]HH) +U0N H16 H(CN[5a]HH) +U0N H17 H(CN[5a]HH) +U0N H18 H(CC[5a]HH) +U0N H19 H(CC[5a]HH) +U0N H20 H(CC[5a]HH) +U0N H21 H(CN[5a]HH) +U0N H22 H(CN[5a]HH) +U0N H23 H(CN[5a]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -U0N C3 C4 SINGLE n 1.523 0.0139 1.523 0.0139 -U0N C2 C3 SINGLE n 1.532 0.0100 1.532 0.0100 -U0N C1 C2 SINGLE n 1.515 0.0100 1.515 0.0100 -U0N C4 C5 SINGLE n 1.513 0.0154 1.513 0.0154 -U0N N1 C2 SINGLE n 1.467 0.0141 1.467 0.0141 -U0N N1 C5 SINGLE n 1.463 0.0100 1.463 0.0100 -U0N N1 C6 SINGLE n 1.412 0.0100 1.412 0.0100 -U0N N9 C18 SINGLE n 1.456 0.0100 1.456 0.0100 -U0N C6 N9 SINGLE y 1.382 0.0100 1.382 0.0100 -U0N C6 C7 DOUBLE y 1.408 0.0200 1.408 0.0200 -U0N N2 C8 TRIPLE n 1.149 0.0200 1.149 0.0200 -U0N N9 C17 SINGLE y 1.372 0.0100 1.372 0.0100 -U0N C7 C8 SINGLE n 1.423 0.0100 1.423 0.0100 -U0N C7 C9 SINGLE y 1.438 0.0100 1.438 0.0100 -U0N C9 C17 DOUBLE y 1.417 0.0153 1.417 0.0153 -U0N N8 C17 SINGLE y 1.342 0.0100 1.342 0.0100 -U0N C9 C10 SINGLE y 1.415 0.0101 1.415 0.0101 -U0N N8 C11 DOUBLE y 1.340 0.0177 1.340 0.0177 -U0N N3 C10 SINGLE n 1.339 0.0100 1.339 0.0100 -U0N N4 C10 DOUBLE y 1.350 0.0100 1.350 0.0100 -U0N N4 C11 SINGLE y 1.343 0.0119 1.343 0.0119 -U0N N5 C11 SINGLE n 1.369 0.0200 1.369 0.0200 -U0N N6 C13 SINGLE y 1.357 0.0100 1.357 0.0100 -U0N C12 C13 DOUBLE y 1.372 0.0169 1.372 0.0169 -U0N N6 C14 SINGLE n 1.460 0.0100 1.460 0.0100 -U0N N6 N7 SINGLE y 1.371 0.0100 1.371 0.0100 -U0N N5 C12 SINGLE n 1.401 0.0149 1.401 0.0149 -U0N C12 C15 SINGLE y 1.410 0.0105 1.410 0.0105 -U0N N7 C15 DOUBLE y 1.330 0.0100 1.330 0.0100 -U0N C15 C16 SINGLE n 1.494 0.0100 1.494 0.0100 -U0N C1 H1 SINGLE n 1.089 0.0100 0.971 0.0169 -U0N C1 H2 SINGLE n 1.089 0.0100 0.971 0.0169 -U0N C1 H3 SINGLE n 1.089 0.0100 0.971 0.0169 -U0N C2 H4 SINGLE n 1.089 0.0100 0.982 0.0200 -U0N C3 H5 SINGLE n 1.089 0.0100 0.983 0.0200 -U0N C3 H6 SINGLE n 1.089 0.0100 0.983 0.0200 -U0N N3 H7 SINGLE n 1.016 0.0100 0.877 0.0200 -U0N N3 H8 SINGLE n 1.016 0.0100 0.877 0.0200 -U0N C4 H9 SINGLE n 1.089 0.0100 0.987 0.0200 -U0N C4 H10 SINGLE n 1.089 0.0100 0.987 0.0200 -U0N C5 H11 SINGLE n 1.089 0.0100 0.980 0.0135 -U0N C5 H12 SINGLE n 1.089 0.0100 0.980 0.0135 -U0N N5 H13 SINGLE n 1.016 0.0100 0.875 0.0200 -U0N C13 H14 SINGLE n 1.082 0.0130 0.945 0.0191 -U0N C14 H15 SINGLE n 1.089 0.0100 0.969 0.0184 -U0N C14 H16 SINGLE n 1.089 0.0100 0.969 0.0184 -U0N C14 H17 SINGLE n 1.089 0.0100 0.969 0.0184 -U0N C16 H18 SINGLE n 1.089 0.0100 0.970 0.0153 -U0N C16 H19 SINGLE n 1.089 0.0100 0.970 0.0153 -U0N C16 H20 SINGLE n 1.089 0.0100 0.970 0.0153 -U0N C18 H21 SINGLE n 1.089 0.0100 0.968 0.0155 -U0N C18 H22 SINGLE n 1.089 0.0100 0.968 0.0155 -U0N C18 H23 SINGLE n 1.089 0.0100 0.968 0.0155 +U0N C3 C4 SINGLE n 1.518 0.0185 1.518 0.0185 +U0N C2 C3 SINGLE n 1.532 0.0139 1.532 0.0139 +U0N C1 C2 SINGLE n 1.513 0.0200 1.513 0.0200 +U0N C4 C5 SINGLE n 1.519 0.0100 1.519 0.0100 +U0N N1 C2 SINGLE n 1.470 0.0155 1.470 0.0155 +U0N N1 C5 SINGLE n 1.465 0.0101 1.465 0.0101 +U0N N1 C6 SINGLE n 1.390 0.0200 1.390 0.0200 +U0N N9 C18 SINGLE n 1.455 0.0100 1.455 0.0100 +U0N C6 N9 SINGLE y 1.383 0.0114 1.383 0.0114 +U0N C6 C7 DOUBLE y 1.400 0.0200 1.400 0.0200 +U0N N2 C8 TRIPLE n 1.143 0.0100 1.143 0.0100 +U0N N9 C17 SINGLE y 1.374 0.0100 1.374 0.0100 +U0N C7 C8 SINGLE n 1.419 0.0100 1.419 0.0100 +U0N C7 C9 SINGLE y 1.425 0.0200 1.425 0.0200 +U0N C9 C17 DOUBLE y 1.410 0.0129 1.410 0.0129 +U0N N8 C17 SINGLE y 1.346 0.0139 1.346 0.0139 +U0N C9 C10 SINGLE y 1.416 0.0115 1.416 0.0115 +U0N N8 C11 DOUBLE y 1.342 0.0166 1.342 0.0166 +U0N N3 C10 SINGLE n 1.339 0.0104 1.339 0.0104 +U0N N4 C10 DOUBLE y 1.338 0.0109 1.338 0.0109 +U0N N4 C11 SINGLE y 1.338 0.0100 1.338 0.0100 +U0N N5 C11 SINGLE n 1.368 0.0127 1.368 0.0127 +U0N N6 C13 SINGLE y 1.338 0.0137 1.338 0.0137 +U0N C12 C13 DOUBLE y 1.376 0.0159 1.376 0.0159 +U0N N6 C14 SINGLE n 1.457 0.0145 1.457 0.0145 +U0N N6 N7 SINGLE y 1.357 0.0127 1.357 0.0127 +U0N N5 C12 SINGLE n 1.364 0.0200 1.364 0.0200 +U0N C12 C15 SINGLE y 1.404 0.0177 1.404 0.0177 +U0N N7 C15 DOUBLE y 1.323 0.0100 1.323 0.0100 +U0N C15 C16 SINGLE n 1.484 0.0100 1.484 0.0100 +U0N C1 H1 SINGLE n 1.092 0.0100 0.975 0.0200 +U0N C1 H2 SINGLE n 1.092 0.0100 0.975 0.0200 +U0N C1 H3 SINGLE n 1.092 0.0100 0.975 0.0200 +U0N C2 H4 SINGLE n 1.092 0.0100 0.989 0.0161 +U0N C3 H5 SINGLE n 1.092 0.0100 0.980 0.0163 +U0N C3 H6 SINGLE n 1.092 0.0100 0.980 0.0163 +U0N N3 H7 SINGLE n 1.013 0.0120 0.880 0.0200 +U0N N3 H8 SINGLE n 1.013 0.0120 0.880 0.0200 +U0N C4 H9 SINGLE n 1.092 0.0100 0.985 0.0194 +U0N C4 H10 SINGLE n 1.092 0.0100 0.985 0.0194 +U0N C5 H11 SINGLE n 1.092 0.0100 0.976 0.0100 +U0N C5 H12 SINGLE n 1.092 0.0100 0.976 0.0100 +U0N N5 H13 SINGLE n 1.013 0.0120 0.868 0.0200 +U0N C13 H14 SINGLE n 1.085 0.0150 0.944 0.0161 +U0N C14 H15 SINGLE n 1.092 0.0100 0.965 0.0145 +U0N C14 H16 SINGLE n 1.092 0.0100 0.965 0.0145 +U0N C14 H17 SINGLE n 1.092 0.0100 0.965 0.0145 +U0N C16 H18 SINGLE n 1.092 0.0100 0.969 0.0140 +U0N C16 H19 SINGLE n 1.092 0.0100 0.969 0.0140 +U0N C16 H20 SINGLE n 1.092 0.0100 0.969 0.0140 +U0N C18 H21 SINGLE n 1.092 0.0100 0.969 0.0168 +U0N C18 H22 SINGLE n 1.092 0.0100 0.969 0.0168 +U0N C18 H23 SINGLE n 1.092 0.0100 0.969 0.0168 loop_ _chem_comp_angle.comp_id @@ -141,100 +197,100 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -U0N C2 C1 H1 109.466 1.50 -U0N C2 C1 H2 109.466 1.50 -U0N C2 C1 H3 109.466 1.50 -U0N H1 C1 H2 109.421 1.50 -U0N H1 C1 H3 109.421 1.50 -U0N H2 C1 H3 109.421 1.50 -U0N C2 N1 C5 113.160 1.77 -U0N C2 N1 C6 123.420 2.85 -U0N C5 N1 C6 123.420 2.85 -U0N C3 C2 C1 113.853 1.50 -U0N C3 C2 N1 102.354 1.84 -U0N C3 C2 H4 109.695 1.50 -U0N C1 C2 N1 109.797 2.76 -U0N C1 C2 H4 109.433 1.50 -U0N N1 C2 H4 110.672 1.50 -U0N C4 C3 C2 104.777 1.54 -U0N C4 C3 H5 110.886 1.50 -U0N C4 C3 H6 110.886 1.50 -U0N C2 C3 H5 110.739 1.50 -U0N C2 C3 H6 110.739 1.50 -U0N H5 C3 H6 108.922 1.50 -U0N C10 N3 H7 119.737 1.50 -U0N C10 N3 H8 119.737 1.50 -U0N H7 N3 H8 120.527 1.88 -U0N C3 C4 C5 104.494 1.99 -U0N C3 C4 H9 110.864 1.50 -U0N C3 C4 H10 110.864 1.50 -U0N C5 C4 H9 110.805 1.50 -U0N C5 C4 H10 110.805 1.50 -U0N H9 C4 H10 108.899 1.50 -U0N C10 N4 C11 119.177 1.50 -U0N C4 C5 N1 103.376 1.50 -U0N C4 C5 H11 111.145 1.50 -U0N C4 C5 H12 111.145 1.50 -U0N N1 C5 H11 111.059 1.50 -U0N N1 C5 H12 111.059 1.50 -U0N H11 C5 H12 109.083 1.50 -U0N C11 N5 C12 126.426 3.00 -U0N C11 N5 H13 116.619 1.50 -U0N C12 N5 H13 116.955 2.82 -U0N N1 C6 N9 122.310 3.00 -U0N N1 C6 C7 130.144 3.00 -U0N N9 C6 C7 107.546 1.50 -U0N C13 N6 C14 124.795 3.00 -U0N C13 N6 N7 111.649 1.50 -U0N C14 N6 N7 118.244 2.18 -U0N C6 C7 C8 125.734 2.00 -U0N C6 C7 C9 108.473 1.50 -U0N C8 C7 C9 125.793 1.50 -U0N N6 N7 C15 104.676 1.50 -U0N N2 C8 C7 178.257 1.50 -U0N C17 N8 C11 113.981 1.50 -U0N C7 C9 C17 107.033 1.50 -U0N C7 C9 C10 136.157 2.28 -U0N C17 C9 C10 116.810 1.50 -U0N C18 N9 C6 126.588 1.50 -U0N C18 N9 C17 125.277 1.50 -U0N C6 N9 C17 108.135 1.50 -U0N C9 C10 N3 122.643 1.50 -U0N C9 C10 N4 119.366 1.50 -U0N N3 C10 N4 117.991 1.50 -U0N N8 C11 N4 125.541 1.50 -U0N N8 C11 N5 117.364 2.85 -U0N N4 C11 N5 117.095 2.61 -U0N C13 C12 N5 126.801 3.00 -U0N C13 C12 C15 105.711 1.50 -U0N N5 C12 C15 127.488 2.73 -U0N N6 C13 C12 107.254 2.05 -U0N N6 C13 H14 126.100 1.50 -U0N C12 C13 H14 126.646 2.60 -U0N N6 C14 H15 109.462 1.50 -U0N N6 C14 H16 109.462 1.50 -U0N N6 C14 H17 109.462 1.50 -U0N H15 C14 H16 109.466 1.50 -U0N H15 C14 H17 109.466 1.50 -U0N H16 C14 H17 109.466 1.50 -U0N C12 C15 N7 110.381 1.50 -U0N C12 C15 C16 130.426 2.46 -U0N N7 C15 C16 119.193 1.50 -U0N C15 C16 H18 109.477 1.50 -U0N C15 C16 H19 109.477 1.50 -U0N C15 C16 H20 109.477 1.50 -U0N H18 C16 H19 109.354 1.50 -U0N H18 C16 H20 109.354 1.50 -U0N H19 C16 H20 109.354 1.50 -U0N N9 C17 C9 108.813 1.50 -U0N N9 C17 N8 126.062 1.50 -U0N C9 C17 N8 125.125 1.50 -U0N N9 C18 H21 109.510 1.50 -U0N N9 C18 H22 109.510 1.50 -U0N N9 C18 H23 109.510 1.50 -U0N H21 C18 H22 109.427 1.50 -U0N H21 C18 H23 109.427 1.50 -U0N H22 C18 H23 109.427 1.50 +U0N C2 C1 H1 109.473 1.50 +U0N C2 C1 H2 109.473 1.50 +U0N C2 C1 H3 109.473 1.50 +U0N H1 C1 H2 109.384 1.50 +U0N H1 C1 H3 109.384 1.50 +U0N H2 C1 H3 109.384 1.50 +U0N C2 N1 C5 112.694 3.00 +U0N C2 N1 C6 123.653 3.00 +U0N C5 N1 C6 123.653 3.00 +U0N C3 C2 C1 113.892 1.68 +U0N C3 C2 N1 102.927 1.50 +U0N C3 C2 H4 109.499 1.75 +U0N C1 C2 N1 110.546 3.00 +U0N C1 C2 H4 109.315 1.50 +U0N N1 C2 H4 109.550 1.50 +U0N C4 C3 C2 105.446 3.00 +U0N C4 C3 H5 110.891 1.59 +U0N C4 C3 H6 110.891 1.59 +U0N C2 C3 H5 110.649 1.50 +U0N C2 C3 H6 110.649 1.50 +U0N H5 C3 H6 108.880 2.25 +U0N C10 N3 H7 119.917 3.00 +U0N C10 N3 H8 119.917 3.00 +U0N H7 N3 H8 120.166 3.00 +U0N C3 C4 C5 104.691 3.00 +U0N C3 C4 H9 110.897 1.50 +U0N C3 C4 H10 110.897 1.50 +U0N C5 C4 H9 111.017 1.50 +U0N C5 C4 H10 111.017 1.50 +U0N H9 C4 H10 108.871 1.50 +U0N C10 N4 C11 119.150 1.50 +U0N C4 C5 N1 102.935 1.50 +U0N C4 C5 H11 111.200 1.50 +U0N C4 C5 H12 111.200 1.50 +U0N N1 C5 H11 111.178 1.50 +U0N N1 C5 H12 111.178 1.50 +U0N H11 C5 H12 109.137 1.50 +U0N C11 N5 C12 124.437 3.00 +U0N C11 N5 H13 117.809 1.50 +U0N C12 N5 H13 117.754 2.76 +U0N N1 C6 N9 123.499 3.00 +U0N N1 C6 C7 129.029 3.00 +U0N N9 C6 C7 107.472 1.79 +U0N C13 N6 C14 128.829 1.50 +U0N C13 N6 N7 110.552 1.50 +U0N C14 N6 N7 120.619 1.50 +U0N C6 C7 C8 126.434 3.00 +U0N C6 C7 C9 108.283 1.50 +U0N C8 C7 C9 125.282 2.00 +U0N N6 N7 C15 105.188 1.50 +U0N N2 C8 C7 180.000 3.00 +U0N C17 N8 C11 113.975 1.50 +U0N C7 C9 C17 107.439 1.51 +U0N C7 C9 C10 135.729 3.00 +U0N C17 C9 C10 116.832 1.50 +U0N C18 N9 C6 126.720 2.34 +U0N C18 N9 C17 125.243 1.50 +U0N C6 N9 C17 108.037 1.50 +U0N C9 C10 N3 122.409 1.50 +U0N C9 C10 N4 119.396 1.50 +U0N N3 C10 N4 118.194 1.50 +U0N N8 C11 N4 125.457 1.50 +U0N N8 C11 N5 117.447 3.00 +U0N N4 C11 N5 117.096 3.00 +U0N C13 C12 N5 127.421 3.00 +U0N C13 C12 C15 109.160 3.00 +U0N N5 C12 C15 123.418 3.00 +U0N N6 C13 C12 106.367 1.50 +U0N N6 C13 H14 124.742 3.00 +U0N C12 C13 H14 128.891 3.00 +U0N N6 C14 H15 109.677 1.73 +U0N N6 C14 H16 109.677 1.73 +U0N N6 C14 H17 109.677 1.73 +U0N H15 C14 H16 109.386 2.49 +U0N H15 C14 H17 109.386 2.49 +U0N H16 C14 H17 109.386 2.49 +U0N C12 C15 N7 108.731 1.50 +U0N C12 C15 C16 130.769 1.50 +U0N N7 C15 C16 120.499 1.50 +U0N C15 C16 H18 109.582 1.50 +U0N C15 C16 H19 109.582 1.50 +U0N C15 C16 H20 109.582 1.50 +U0N H18 C16 H19 109.316 1.72 +U0N H18 C16 H20 109.316 1.72 +U0N H19 C16 H20 109.316 1.72 +U0N N9 C17 C9 108.768 1.50 +U0N N9 C17 N8 126.043 1.50 +U0N C9 C17 N8 125.189 1.50 +U0N N9 C18 H21 109.493 1.50 +U0N N9 C18 H22 109.493 1.50 +U0N N9 C18 H23 109.493 1.50 +U0N H21 C18 H22 109.437 2.37 +U0N H21 C18 H23 109.437 2.37 +U0N H22 C18 H23 109.437 2.37 loop_ _chem_comp_tor.comp_id @@ -246,35 +302,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -U0N sp3_sp3_28 H1 C1 C2 C3 180.000 10.0 3 -U0N const_44 N1 C6 C7 C8 0.000 10.0 2 -U0N const_32 N1 C6 N9 C18 0.000 10.0 2 -U0N const_48 C14 N6 N7 C15 180.000 10.0 2 -U0N const_16 C12 C13 N6 C14 180.000 10.0 2 -U0N sp2_sp3_19 C13 N6 C14 H15 150.000 10.0 6 -U0N other_tor_1 N2 C8 C7 C6 90.000 10.0 1 -U0N const_39 C8 C7 C9 C17 180.000 10.0 2 -U0N const_28 C16 C15 N7 N6 180.000 10.0 2 -U0N const_14 N5 C11 N8 C17 180.000 10.0 2 -U0N const_12 N9 C17 N8 C11 180.000 10.0 2 -U0N const_sp2_sp2_6 N3 C10 C9 C7 0.000 5.0 2 -U0N const_sp2_sp2_7 N9 C17 C9 C7 0.000 5.0 2 -U0N const_34 C9 C17 N9 C18 180.000 10.0 2 -U0N sp2_sp3_13 C6 N9 C18 H21 150.000 10.0 6 -U0N sp2_sp2_1 N9 C6 N1 C2 180.000 5.0 2 -U0N sp2_sp3_2 C5 N1 C2 C1 120.000 10.0 6 -U0N sp2_sp3_7 C2 N1 C5 C4 0.000 10.0 6 -U0N const_21 N5 C12 C13 N6 180.000 10.0 2 -U0N const_26 N5 C12 C15 C16 0.000 10.0 2 -U0N sp2_sp3_25 C12 C15 C16 H18 150.000 10.0 6 -U0N sp3_sp3_4 C1 C2 C3 C4 180.000 10.0 3 -U0N sp3_sp3_10 C2 C3 C4 C5 60.000 10.0 3 -U0N sp2_sp2_5 C9 C10 N3 H7 180.000 5.0 2 -U0N sp3_sp3_19 C3 C4 C5 N1 -60.000 10.0 3 -U0N const_sp2_sp2_2 N3 C10 N4 C11 180.000 5.0 2 -U0N const_46 N5 C11 N4 C10 180.000 10.0 2 -U0N sp2_sp2_9 N8 C11 N5 C12 180.000 5.0 2 -U0N sp2_sp2_13 C13 C12 N5 C11 180.000 5.0 2 +U0N sp3_sp3_1 H1 C1 C2 C3 180.000 10.0 3 +U0N const_0 N1 C6 C7 C8 0.000 0.0 1 +U0N const_1 N1 C6 N9 C18 0.000 0.0 1 +U0N const_2 C14 N6 N7 C15 180.000 0.0 1 +U0N const_3 C12 C13 N6 C14 180.000 0.0 1 +U0N sp2_sp3_1 C13 N6 C14 H15 150.000 20.0 6 +U0N const_4 C8 C7 C9 C17 180.000 0.0 1 +U0N const_5 C16 C15 N7 N6 180.000 0.0 1 +U0N const_6 N5 C11 N8 C17 180.000 0.0 1 +U0N const_7 N9 C17 N8 C11 180.000 0.0 1 +U0N const_8 N3 C10 C9 C7 0.000 0.0 1 +U0N const_9 N9 C17 C9 C7 0.000 0.0 1 +U0N const_10 C9 C17 N9 C18 180.000 0.0 1 +U0N sp2_sp3_2 C6 N9 C18 H21 150.000 20.0 6 +U0N sp2_sp2_1 N9 C6 N1 C2 180.000 5.0 2 +U0N sp2_sp3_3 C5 N1 C2 C1 120.000 20.0 6 +U0N sp2_sp3_4 C2 N1 C5 C4 0.000 20.0 6 +U0N const_11 N5 C12 C13 N6 180.000 0.0 1 +U0N const_12 N5 C12 C15 C16 0.000 0.0 1 +U0N sp2_sp3_5 C12 C15 C16 H18 150.000 20.0 6 +U0N sp3_sp3_2 C1 C2 C3 C4 180.000 10.0 3 +U0N sp3_sp3_3 C2 C3 C4 C5 60.000 10.0 3 +U0N sp2_sp2_2 C9 C10 N3 H7 180.000 5.0 2 +U0N sp3_sp3_4 C3 C4 C5 N1 -60.000 10.0 3 +U0N const_13 N3 C10 N4 C11 180.000 0.0 1 +U0N const_14 N5 C11 N4 C10 180.000 0.0 1 +U0N sp2_sp2_3 N8 C11 N5 C12 180.000 5.0 2 +U0N sp2_sp2_4 C13 C12 N5 C11 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -292,40 +347,73 @@ _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd U0N plan-1 C10 0.020 -U0N plan-1 C11 0.020 U0N plan-1 C17 0.020 U0N plan-1 C18 0.020 -U0N plan-1 C6 0.020 -U0N plan-1 C7 0.020 -U0N plan-1 C8 0.020 -U0N plan-1 C9 0.020 -U0N plan-1 N1 0.020 -U0N plan-1 N3 0.020 -U0N plan-1 N4 0.020 -U0N plan-1 N5 0.020 -U0N plan-1 N8 0.020 -U0N plan-1 N9 0.020 +U0N plan-1 C6 0.020 +U0N plan-1 C7 0.020 +U0N plan-1 C8 0.020 +U0N plan-1 C9 0.020 +U0N plan-1 N1 0.020 +U0N plan-1 N8 0.020 +U0N plan-1 N9 0.020 U0N plan-2 C12 0.020 U0N plan-2 C13 0.020 U0N plan-2 C14 0.020 U0N plan-2 C15 0.020 U0N plan-2 C16 0.020 U0N plan-2 H14 0.020 -U0N plan-2 N5 0.020 -U0N plan-2 N6 0.020 -U0N plan-2 N7 0.020 -U0N plan-3 C2 0.020 -U0N plan-3 C5 0.020 -U0N plan-3 C6 0.020 -U0N plan-3 N1 0.020 -U0N plan-4 C10 0.020 -U0N plan-4 H7 0.020 -U0N plan-4 H8 0.020 -U0N plan-4 N3 0.020 -U0N plan-5 C11 0.020 -U0N plan-5 C12 0.020 -U0N plan-5 H13 0.020 -U0N plan-5 N5 0.020 +U0N plan-2 N5 0.020 +U0N plan-2 N6 0.020 +U0N plan-2 N7 0.020 +U0N plan-3 C10 0.020 +U0N plan-3 C11 0.020 +U0N plan-3 C17 0.020 +U0N plan-3 C7 0.020 +U0N plan-3 C9 0.020 +U0N plan-3 N3 0.020 +U0N plan-3 N4 0.020 +U0N plan-3 N5 0.020 +U0N plan-3 N8 0.020 +U0N plan-3 N9 0.020 +U0N plan-4 C2 0.020 +U0N plan-4 C5 0.020 +U0N plan-4 C6 0.020 +U0N plan-4 N1 0.020 +U0N plan-5 C10 0.020 +U0N plan-5 H7 0.020 +U0N plan-5 H8 0.020 +U0N plan-5 N3 0.020 +U0N plan-6 C11 0.020 +U0N plan-6 C12 0.020 +U0N plan-6 H13 0.020 +U0N plan-6 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +U0N ring-1 C6 YES +U0N ring-1 C7 YES +U0N ring-1 C9 YES +U0N ring-1 N9 YES +U0N ring-1 C17 YES +U0N ring-2 N6 YES +U0N ring-2 N7 YES +U0N ring-2 C12 YES +U0N ring-2 C13 YES +U0N ring-2 C15 YES +U0N ring-3 N4 YES +U0N ring-3 N8 YES +U0N ring-3 C9 YES +U0N ring-3 C10 YES +U0N ring-3 C11 YES +U0N ring-3 C17 YES +U0N ring-4 N1 NO +U0N ring-4 C2 NO +U0N ring-4 C3 NO +U0N ring-4 C4 NO +U0N ring-4 C5 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -333,19 +421,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -U0N InChI InChI 1.03 InChI=1S/C18H23N9/c1-10-6-5-7-27(10)17-12(8-19)14-15(20)22-18(23-16(14)26(17)4)21-13-9-25(3)24-11(13)2/h9-10H,5-7H2,1-4H3,(H3,20,21,22,23)/t10-/m1/s1 -U0N InChIKey InChI 1.03 HZCHVYOFMPDLIU-SNVBAGLBSA-N -U0N SMILES_CANONICAL CACTVS 3.385 C[C@@H]1CCCN1c2n(C)c3nc(Nc4cn(C)nc4C)nc(N)c3c2C#N -U0N SMILES CACTVS 3.385 C[CH]1CCCN1c2n(C)c3nc(Nc4cn(C)nc4C)nc(N)c3c2C#N -U0N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1c(cn(n1)C)Nc2nc(c3c(c(n(c3n2)C)N4CCC[C@H]4C)C#N)N -U0N SMILES "OpenEye OEToolkits" 2.0.7 Cc1c(cn(n1)C)Nc2nc(c3c(c(n(c3n2)C)N4CCCC4C)C#N)N +U0N InChI InChI 1.03 "InChI=1S/C18H23N9/c1-10-6-5-7-27(10)17-12(8-19)14-15(20)22-18(23-16(14)26(17)4)21-13-9-25(3)24-11(13)2/h9-10H,5-7H2,1-4H3,(H3,20,21,22,23)/t10-/m1/s1" +U0N InChIKey InChI 1.03 HZCHVYOFMPDLIU-SNVBAGLBSA-N +U0N SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CCCN1c2n(C)c3nc(Nc4cn(C)nc4C)nc(N)c3c2C#N" +U0N SMILES CACTVS 3.385 "C[CH]1CCCN1c2n(C)c3nc(Nc4cn(C)nc4C)nc(N)c3c2C#N" +U0N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cn(n1)C)Nc2nc(c3c(c(n(c3n2)C)N4CCC[C@H]4C)C#N)N" +U0N SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(cn(n1)C)Nc2nc(c3c(c(n(c3n2)C)N4CCCC4C)C#N)N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -U0N acedrg 243 "dictionary generator" -U0N acedrg_database 11 "data source" -U0N rdkit 2017.03.2 "Chemoinformatics tool" -U0N refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +U0N acedrg 326 "dictionary generator" +U0N acedrg_database 12 "data source" +U0N rdkit 2023.03.3 "Chemoinformatics tool" +U0N servalcat 0.4.120 'optimization tool' diff --git a/u/U0Q.cif b/u/U0Q.cif index b75fe95e2..30f6eb6c3 100644 --- a/u/U0Q.cif +++ b/u/U0Q.cif @@ -7,126 +7,179 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -U0Q U0Q 4-amino-7-methyl-2-[(1-methyl-1H-pyrazol-4-yl)amino]-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile NON-POLYMER 47 26 . +U0Q U0Q "4-amino-7-methyl-2-[(1-methyl-1H-pyrazol-4-yl)amino]-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" NON-POLYMER 47 26 . data_comp_U0Q loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -U0Q C1 C CH3 0 5.377 -4.070 13.599 -U0Q C2 C CH1 0 5.730 -5.389 14.258 -U0Q C3 C CH2 0 5.831 -6.559 13.274 -U0Q C4 C CH2 0 5.287 -7.746 14.047 -U0Q C5 C CH2 0 4.154 -7.142 14.841 -U0Q N1 N NR5 0 4.650 -5.803 15.174 -U0Q C6 C CR5 0 4.226 -5.054 16.305 -U0Q C7 C CR5 0 5.004 -4.172 17.115 -U0Q C8 C CSP 0 6.364 -3.792 16.935 -U0Q N2 N NSP 0 7.473 -3.522 16.799 -U0Q C9 C CR56 0 4.153 -3.696 18.168 -U0Q C10 C CR6 0 4.274 -2.811 19.268 -U0Q N3 N NH2 0 5.409 -2.160 19.552 -U0Q N4 N NRD6 0 3.207 -2.605 20.075 -U0Q C11 C CR6 0 2.044 -3.244 19.823 -U0Q N5 N NH1 0 1.008 -2.969 20.701 -U0Q C12 C CR5 0 -0.264 -3.555 20.811 -U0Q C13 C CR15 0 -1.438 -2.888 21.126 -U0Q N6 N NT 0 -2.419 -3.823 21.135 -U0Q C14 C CH3 0 -3.840 -3.626 21.409 -U0Q N7 N NRD5 0 -1.940 -5.074 20.844 -U0Q C15 C CR15 0 -0.640 -4.898 20.656 -U0Q N8 N NRD6 0 1.828 -4.107 18.796 -U0Q C16 C CR56 0 2.891 -4.313 17.993 -U0Q N9 N NT 0 2.951 -5.160 16.883 -U0Q C17 C CH3 0 1.803 -5.933 16.405 -U0Q H1 H H 0 4.458 -4.100 13.287 -U0Q H2 H H 0 5.970 -3.916 12.845 -U0Q H3 H H 0 5.477 -3.349 14.241 -U0Q H4 H H 0 6.579 -5.298 14.736 -U0Q H5 H H 0 5.293 -6.387 12.469 -U0Q H6 H H 0 6.765 -6.711 13.007 -U0Q H7 H H 0 5.974 -8.129 14.643 -U0Q H8 H H 0 4.958 -8.449 13.437 -U0Q H9 H H 0 3.974 -7.664 15.651 -U0Q H10 H H 0 3.338 -7.093 14.302 -U0Q H11 H H 0 5.717 -2.159 20.373 -U0Q H12 H H 0 5.840 -1.738 18.914 -U0Q H13 H H 0 1.154 -2.330 21.284 -U0Q H14 H H 0 -1.543 -1.965 21.299 -U0Q H15 H H 0 -3.945 -2.959 22.104 -U0Q H16 H H 0 -4.232 -4.462 21.703 -U0Q H17 H H 0 -4.286 -3.326 20.603 -U0Q H18 H H 0 -0.068 -5.623 20.435 -U0Q H19 H H 0 0.993 -5.623 16.833 -U0Q H20 H H 0 1.936 -6.869 16.613 -U0Q H21 H H 0 1.717 -5.824 15.448 +U0Q C1 C1 C CH3 0 5.084 -4.176 13.208 +U0Q C2 C2 C CH1 0 5.730 -5.242 14.091 +U0Q C3 C3 C CH2 0 6.233 -6.485 13.336 +U0Q C4 C4 C CH2 0 5.847 -7.660 14.204 +U0Q C5 C5 C CH2 0 4.539 -7.210 14.826 +U0Q N1 N1 N NH0 0 4.761 -5.781 15.086 +U0Q C6 C6 C CR5 0 4.261 -5.077 16.239 +U0Q C7 C7 C CR5 0 5.050 -4.345 17.178 +U0Q C8 C8 C CSP 0 6.442 -4.068 17.125 +U0Q N2 N2 N NSP 0 7.562 -3.844 17.082 +U0Q C9 C9 C CR56 0 4.192 -3.871 18.203 +U0Q C10 C10 C CR6 0 4.289 -3.081 19.378 +U0Q N3 N3 N NH2 0 5.436 -2.529 19.803 +U0Q N4 N4 N N20 0 3.187 -2.850 20.103 +U0Q C11 C11 C CR6 0 2.009 -3.365 19.729 +U0Q N5 N5 N NH1 0 0.967 -3.052 20.576 +U0Q C12 C12 C CR5 0 -0.366 -3.457 20.572 +U0Q C13 C13 C CR15 0 -1.299 -3.001 21.473 +U0Q N6 N6 N NH0 0 -2.454 -3.599 21.165 +U0Q C14 C14 C CH3 0 -3.734 -3.441 21.830 +U0Q N7 N7 N N20 0 -2.333 -4.428 20.105 +U0Q C15 C15 C CR15 0 -1.060 -4.343 19.738 +U0Q N8 N8 N N20 0 1.811 -4.129 18.640 +U0Q C16 C16 C CR56 0 2.913 -4.360 17.902 +U0Q N9 N9 N NH0 0 2.961 -5.119 16.753 +U0Q C17 C17 C CH3 0 1.767 -5.723 16.169 +U0Q H1 H1 H H 0 4.794 -3.428 13.762 +U0Q H2 H2 H H 0 4.312 -4.556 12.748 +U0Q H3 H3 H H 0 5.731 -3.860 12.550 +U0Q H4 H4 H H 0 6.495 -4.837 14.563 +U0Q H5 H5 H H 0 5.817 -6.558 12.449 +U0Q H6 H6 H H 0 7.205 -6.445 13.219 +U0Q H7 H7 H H 0 6.530 -7.832 14.894 +U0Q H8 H8 H H 0 5.724 -8.475 13.664 +U0Q H9 H9 H H 0 4.360 -7.693 15.655 +U0Q H10 H10 H H 0 3.790 -7.344 14.213 +U0Q H11 H11 H H 0 5.446 -2.047 20.541 +U0Q H12 H12 H H 0 6.184 -2.635 19.360 +U0Q H13 H13 H H 0 1.150 -2.510 21.232 +U0Q H14 H14 H H 0 -1.185 -2.387 22.184 +U0Q H15 H15 H H 0 -3.593 -3.205 22.754 +U0Q H16 H16 H H 0 -4.228 -4.269 21.785 +U0Q H17 H17 H H 0 -4.241 -2.744 21.396 +U0Q H18 H18 H H 0 -0.720 -4.840 19.005 +U0Q H19 H19 H H 0 1.157 -5.992 16.872 +U0Q H20 H20 H H 0 2.004 -6.503 15.656 +U0Q H21 H21 H H 0 1.330 -5.080 15.592 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +U0Q C1 C(C[5]C[5]N[5]H)(H)3 +U0Q C2 C[5](N[5]C[5a]C[5])(C[5]C[5]HH)(CH3)(H){1|C<3>,1|N<3>,4|H<1>} +U0Q C3 C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>} +U0Q C4 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,1|C<4>,1|H<1>} +U0Q C5 C[5](N[5]C[5a]C[5])(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +U0Q N1 N[5](C[5a]C[5a]N[5a])(C[5]C[5]CH)(C[5]C[5]HH){1|C<2>,1|C<4>,2|C<3>,4|H<1>} +U0Q C6 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(N[5]C[5]2){1|C<3>,1|N<2>,3|C<4>,3|H<1>} +U0Q C7 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(CN){1|N<3>,2|N<2>,3|C<4>} +U0Q C8 C(C[5a]C[5a,6a]C[5a])(N) +U0Q N2 N(CC[5a]) +U0Q C9 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]N){1|C<3>,1|C<4>,1|N<3>} +U0Q C10 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NHH){1|C<2>,1|C<3>,1|N<2>,2|N<3>} +U0Q N3 N(C[6a]C[5a,6a]N[6a])(H)2 +U0Q N4 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]N){2|C<3>} +U0Q C11 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(NC[5a]H){1|C<3>,2|N<3>} +U0Q N5 N(C[5a]C[5a]2)(C[6a]N[6a]2)(H) +U0Q C12 C[5a](C[5a]N[5a]H)2(NC[6a]H){1|C<4>} +U0Q C13 C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(H){1|H<1>} +U0Q N6 N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CH3){1|H<1>,1|N<3>} +U0Q C14 C(N[5a]C[5a]N[5a])(H)3 +U0Q N7 N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|H<1>,1|N<3>} +U0Q C15 C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<4>,1|H<1>} +U0Q N8 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){1|C<4>,3|C<3>} +U0Q C16 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<2>,1|N<2>,3|N<3>} +U0Q N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N[5])(CH3){1|C<2>,2|C<3>,2|C<4>} +U0Q C17 C(N[5a]C[5a,6a]C[5a])(H)3 +U0Q H1 H(CC[5]HH) +U0Q H2 H(CC[5]HH) +U0Q H3 H(CC[5]HH) +U0Q H4 H(C[5]C[5]N[5]C) +U0Q H5 H(C[5]C[5]2H) +U0Q H6 H(C[5]C[5]2H) +U0Q H7 H(C[5]C[5]2H) +U0Q H8 H(C[5]C[5]2H) +U0Q H9 H(C[5]C[5]N[5]H) +U0Q H10 H(C[5]C[5]N[5]H) +U0Q H11 H(NC[6a]H) +U0Q H12 H(NC[6a]H) +U0Q H13 H(NC[5a]C[6a]) +U0Q H14 H(C[5a]C[5a]N[5a]) +U0Q H15 H(CN[5a]HH) +U0Q H16 H(CN[5a]HH) +U0Q H17 H(CN[5a]HH) +U0Q H18 H(C[5a]C[5a]N[5a]) +U0Q H19 H(CN[5a]HH) +U0Q H20 H(CN[5a]HH) +U0Q H21 H(CN[5a]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -U0Q C3 C4 SINGLE n 1.523 0.0139 1.523 0.0139 -U0Q C2 C3 SINGLE n 1.532 0.0100 1.532 0.0100 -U0Q C1 C2 SINGLE n 1.515 0.0100 1.515 0.0100 -U0Q C4 C5 SINGLE n 1.513 0.0154 1.513 0.0154 -U0Q C2 N1 SINGLE n 1.467 0.0141 1.467 0.0141 -U0Q C5 N1 SINGLE n 1.463 0.0100 1.463 0.0100 -U0Q N1 C6 SINGLE n 1.412 0.0100 1.412 0.0100 -U0Q C6 N9 SINGLE y 1.383 0.0152 1.383 0.0152 -U0Q C6 C7 DOUBLE y 1.408 0.0200 1.408 0.0200 -U0Q N9 C17 SINGLE n 1.461 0.0100 1.461 0.0100 -U0Q C8 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -U0Q C16 N9 SINGLE y 1.384 0.0181 1.384 0.0181 -U0Q C7 C8 SINGLE n 1.423 0.0100 1.423 0.0100 -U0Q C7 C9 SINGLE y 1.438 0.0100 1.438 0.0100 -U0Q C9 C16 DOUBLE y 1.417 0.0153 1.417 0.0153 -U0Q N8 C16 SINGLE y 1.342 0.0100 1.342 0.0100 -U0Q C9 C10 SINGLE y 1.415 0.0101 1.415 0.0101 -U0Q C11 N8 DOUBLE y 1.340 0.0177 1.340 0.0177 -U0Q C10 N3 SINGLE n 1.339 0.0100 1.339 0.0100 -U0Q C10 N4 DOUBLE y 1.350 0.0100 1.350 0.0100 -U0Q N4 C11 SINGLE y 1.343 0.0119 1.343 0.0119 -U0Q C11 N5 SINGLE n 1.369 0.0200 1.369 0.0200 -U0Q N7 C15 DOUBLE y 1.323 0.0100 1.323 0.0100 -U0Q C12 C15 SINGLE y 1.396 0.0200 1.396 0.0200 -U0Q N6 N7 SINGLE y 1.371 0.0100 1.371 0.0100 -U0Q N5 C12 SINGLE n 1.401 0.0149 1.401 0.0149 -U0Q C12 C13 DOUBLE y 1.390 0.0200 1.390 0.0200 -U0Q N6 C14 SINGLE n 1.460 0.0100 1.460 0.0100 -U0Q C13 N6 SINGLE y 1.357 0.0100 1.357 0.0100 -U0Q C1 H1 SINGLE n 1.089 0.0100 0.971 0.0169 -U0Q C1 H2 SINGLE n 1.089 0.0100 0.971 0.0169 -U0Q C1 H3 SINGLE n 1.089 0.0100 0.971 0.0169 -U0Q C2 H4 SINGLE n 1.089 0.0100 0.982 0.0200 -U0Q C3 H5 SINGLE n 1.089 0.0100 0.983 0.0200 -U0Q C3 H6 SINGLE n 1.089 0.0100 0.983 0.0200 -U0Q C4 H7 SINGLE n 1.089 0.0100 0.987 0.0200 -U0Q C4 H8 SINGLE n 1.089 0.0100 0.987 0.0200 -U0Q C5 H9 SINGLE n 1.089 0.0100 0.980 0.0135 -U0Q C5 H10 SINGLE n 1.089 0.0100 0.980 0.0135 -U0Q N3 H11 SINGLE n 1.016 0.0100 0.877 0.0200 -U0Q N3 H12 SINGLE n 1.016 0.0100 0.877 0.0200 -U0Q N5 H13 SINGLE n 1.016 0.0100 0.875 0.0200 -U0Q C13 H14 SINGLE n 1.082 0.0130 0.945 0.0191 -U0Q C14 H15 SINGLE n 1.089 0.0100 0.969 0.0184 -U0Q C14 H16 SINGLE n 1.089 0.0100 0.969 0.0184 -U0Q C14 H17 SINGLE n 1.089 0.0100 0.969 0.0184 -U0Q C15 H18 SINGLE n 1.082 0.0130 0.949 0.0120 -U0Q C17 H19 SINGLE n 1.089 0.0100 0.968 0.0155 -U0Q C17 H20 SINGLE n 1.089 0.0100 0.968 0.0155 -U0Q C17 H21 SINGLE n 1.089 0.0100 0.968 0.0155 +U0Q C3 C4 SINGLE n 1.518 0.0185 1.518 0.0185 +U0Q C2 C3 SINGLE n 1.532 0.0139 1.532 0.0139 +U0Q C1 C2 SINGLE n 1.513 0.0200 1.513 0.0200 +U0Q C4 C5 SINGLE n 1.519 0.0100 1.519 0.0100 +U0Q C2 N1 SINGLE n 1.470 0.0155 1.470 0.0155 +U0Q C5 N1 SINGLE n 1.465 0.0101 1.465 0.0101 +U0Q N1 C6 SINGLE n 1.390 0.0200 1.390 0.0200 +U0Q C6 N9 SINGLE y 1.383 0.0114 1.383 0.0114 +U0Q C6 C7 DOUBLE y 1.400 0.0200 1.400 0.0200 +U0Q N9 C17 SINGLE n 1.455 0.0100 1.455 0.0100 +U0Q C8 N2 TRIPLE n 1.143 0.0100 1.143 0.0100 +U0Q C16 N9 SINGLE y 1.374 0.0100 1.374 0.0100 +U0Q C7 C8 SINGLE n 1.419 0.0100 1.419 0.0100 +U0Q C7 C9 SINGLE y 1.425 0.0200 1.425 0.0200 +U0Q C9 C16 DOUBLE y 1.410 0.0129 1.410 0.0129 +U0Q N8 C16 SINGLE y 1.346 0.0139 1.346 0.0139 +U0Q C9 C10 SINGLE y 1.416 0.0115 1.416 0.0115 +U0Q C11 N8 DOUBLE y 1.342 0.0166 1.342 0.0166 +U0Q C10 N3 SINGLE n 1.339 0.0104 1.339 0.0104 +U0Q C10 N4 DOUBLE y 1.338 0.0109 1.338 0.0109 +U0Q N4 C11 SINGLE y 1.338 0.0100 1.338 0.0100 +U0Q C11 N5 SINGLE n 1.368 0.0127 1.368 0.0127 +U0Q N7 C15 DOUBLE y 1.326 0.0100 1.326 0.0100 +U0Q C12 C15 SINGLE y 1.393 0.0200 1.393 0.0200 +U0Q N6 N7 SINGLE y 1.351 0.0100 1.351 0.0100 +U0Q N5 C12 SINGLE n 1.370 0.0200 1.370 0.0200 +U0Q C12 C13 DOUBLE y 1.375 0.0100 1.375 0.0100 +U0Q N6 C14 SINGLE n 1.451 0.0100 1.451 0.0100 +U0Q C13 N6 SINGLE y 1.338 0.0137 1.338 0.0137 +U0Q C1 H1 SINGLE n 1.092 0.0100 0.975 0.0200 +U0Q C1 H2 SINGLE n 1.092 0.0100 0.975 0.0200 +U0Q C1 H3 SINGLE n 1.092 0.0100 0.975 0.0200 +U0Q C2 H4 SINGLE n 1.092 0.0100 0.989 0.0161 +U0Q C3 H5 SINGLE n 1.092 0.0100 0.980 0.0163 +U0Q C3 H6 SINGLE n 1.092 0.0100 0.980 0.0163 +U0Q C4 H7 SINGLE n 1.092 0.0100 0.985 0.0194 +U0Q C4 H8 SINGLE n 1.092 0.0100 0.985 0.0194 +U0Q C5 H9 SINGLE n 1.092 0.0100 0.976 0.0100 +U0Q C5 H10 SINGLE n 1.092 0.0100 0.976 0.0100 +U0Q N3 H11 SINGLE n 1.013 0.0120 0.880 0.0200 +U0Q N3 H12 SINGLE n 1.013 0.0120 0.880 0.0200 +U0Q N5 H13 SINGLE n 1.013 0.0120 0.868 0.0200 +U0Q C13 H14 SINGLE n 1.085 0.0150 0.947 0.0146 +U0Q C14 H15 SINGLE n 1.092 0.0100 0.965 0.0145 +U0Q C14 H16 SINGLE n 1.092 0.0100 0.965 0.0145 +U0Q C14 H17 SINGLE n 1.092 0.0100 0.965 0.0145 +U0Q C15 H18 SINGLE n 1.085 0.0150 0.950 0.0144 +U0Q C17 H19 SINGLE n 1.092 0.0100 0.969 0.0168 +U0Q C17 H20 SINGLE n 1.092 0.0100 0.969 0.0168 +U0Q C17 H21 SINGLE n 1.092 0.0100 0.969 0.0168 loop_ _chem_comp_angle.comp_id @@ -135,94 +188,94 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -U0Q C2 C1 H1 109.466 1.50 -U0Q C2 C1 H2 109.466 1.50 -U0Q C2 C1 H3 109.466 1.50 -U0Q H1 C1 H2 109.421 1.50 -U0Q H1 C1 H3 109.421 1.50 -U0Q H2 C1 H3 109.421 1.50 -U0Q C3 C2 C1 113.853 1.50 -U0Q C3 C2 N1 102.354 1.84 -U0Q C3 C2 H4 109.695 1.50 -U0Q C1 C2 N1 109.797 2.76 -U0Q C1 C2 H4 109.433 1.50 -U0Q N1 C2 H4 110.672 1.50 -U0Q C4 C3 C2 104.777 1.54 -U0Q C4 C3 H5 110.886 1.50 -U0Q C4 C3 H6 110.886 1.50 -U0Q C2 C3 H5 110.739 1.50 -U0Q C2 C3 H6 110.739 1.50 -U0Q H5 C3 H6 108.922 1.50 -U0Q C3 C4 C5 104.494 1.99 -U0Q C3 C4 H7 110.864 1.50 -U0Q C3 C4 H8 110.864 1.50 -U0Q C5 C4 H7 110.805 1.50 -U0Q C5 C4 H8 110.805 1.50 -U0Q H7 C4 H8 108.899 1.50 -U0Q C4 C5 N1 103.376 1.50 -U0Q C4 C5 H9 111.145 1.50 -U0Q C4 C5 H10 111.145 1.50 -U0Q N1 C5 H9 111.059 1.50 -U0Q N1 C5 H10 111.059 1.50 -U0Q H9 C5 H10 109.083 1.50 -U0Q C2 N1 C5 113.160 1.77 -U0Q C2 N1 C6 123.420 2.85 -U0Q C5 N1 C6 123.420 2.85 -U0Q N1 C6 N9 121.739 3.00 -U0Q N1 C6 C7 129.573 3.00 -U0Q N9 C6 C7 108.689 1.50 -U0Q C6 C7 C8 126.202 2.00 -U0Q C6 C7 C9 107.537 1.50 -U0Q C8 C7 C9 126.261 1.50 -U0Q N2 C8 C7 178.257 1.50 -U0Q C7 C9 C16 106.990 1.50 -U0Q C7 C9 C10 136.200 2.28 -U0Q C16 C9 C10 116.810 1.50 -U0Q C9 C10 N3 122.643 1.50 -U0Q C9 C10 N4 119.366 1.50 -U0Q N3 C10 N4 117.991 1.50 -U0Q C10 N3 H11 119.737 1.50 -U0Q C10 N3 H12 119.737 1.50 -U0Q H11 N3 H12 120.527 1.88 -U0Q C10 N4 C11 119.177 1.50 -U0Q N8 C11 N4 125.541 1.50 -U0Q N8 C11 N5 117.364 2.85 -U0Q N4 C11 N5 117.095 2.61 -U0Q C11 N5 C12 126.426 3.00 -U0Q C11 N5 H13 116.619 1.50 -U0Q C12 N5 H13 116.955 2.82 -U0Q C15 C12 N5 127.865 2.73 -U0Q C15 C12 C13 104.957 1.50 -U0Q N5 C12 C13 127.178 3.00 -U0Q C12 C13 N6 107.254 2.05 -U0Q C12 C13 H14 126.646 2.60 -U0Q N6 C13 H14 126.100 1.50 -U0Q N7 N6 C14 118.244 2.18 -U0Q N7 N6 C13 111.649 1.50 -U0Q C14 N6 C13 124.795 3.00 -U0Q N6 C14 H15 109.462 1.50 -U0Q N6 C14 H16 109.462 1.50 -U0Q N6 C14 H17 109.462 1.50 -U0Q H15 C14 H16 109.466 1.50 -U0Q H15 C14 H17 109.466 1.50 -U0Q H16 C14 H17 109.466 1.50 -U0Q C15 N7 N6 103.919 1.50 -U0Q N7 C15 C12 111.033 1.50 -U0Q N7 C15 H18 122.012 2.56 -U0Q C12 C15 H18 126.956 2.33 -U0Q C16 N8 C11 113.981 1.50 -U0Q N9 C16 C9 108.342 1.69 -U0Q N9 C16 N8 126.534 1.56 -U0Q C9 C16 N8 125.125 1.50 -U0Q C6 N9 C17 124.835 2.75 -U0Q C6 N9 C16 107.594 1.50 -U0Q C17 N9 C16 124.908 2.72 -U0Q N9 C17 H19 109.468 1.50 -U0Q N9 C17 H20 109.468 1.50 -U0Q N9 C17 H21 109.468 1.50 -U0Q H19 C17 H20 109.427 1.50 -U0Q H19 C17 H21 109.427 1.50 -U0Q H20 C17 H21 109.427 1.50 +U0Q C2 C1 H1 109.473 1.50 +U0Q C2 C1 H2 109.473 1.50 +U0Q C2 C1 H3 109.473 1.50 +U0Q H1 C1 H2 109.384 1.50 +U0Q H1 C1 H3 109.384 1.50 +U0Q H2 C1 H3 109.384 1.50 +U0Q C3 C2 C1 113.892 1.68 +U0Q C3 C2 N1 102.927 1.50 +U0Q C3 C2 H4 109.499 1.75 +U0Q C1 C2 N1 110.546 3.00 +U0Q C1 C2 H4 109.315 1.50 +U0Q N1 C2 H4 109.550 1.50 +U0Q C4 C3 C2 105.446 3.00 +U0Q C4 C3 H5 110.891 1.59 +U0Q C4 C3 H6 110.891 1.59 +U0Q C2 C3 H5 110.649 1.50 +U0Q C2 C3 H6 110.649 1.50 +U0Q H5 C3 H6 108.880 2.25 +U0Q C3 C4 C5 104.691 3.00 +U0Q C3 C4 H7 110.897 1.50 +U0Q C3 C4 H8 110.897 1.50 +U0Q C5 C4 H7 111.017 1.50 +U0Q C5 C4 H8 111.017 1.50 +U0Q H7 C4 H8 108.871 1.50 +U0Q C4 C5 N1 102.935 1.50 +U0Q C4 C5 H9 111.200 1.50 +U0Q C4 C5 H10 111.200 1.50 +U0Q N1 C5 H9 111.178 1.50 +U0Q N1 C5 H10 111.178 1.50 +U0Q H9 C5 H10 109.137 1.50 +U0Q C2 N1 C5 112.694 3.00 +U0Q C2 N1 C6 123.653 3.00 +U0Q C5 N1 C6 123.653 3.00 +U0Q N1 C6 N9 123.499 3.00 +U0Q N1 C6 C7 129.029 3.00 +U0Q N9 C6 C7 107.472 1.79 +U0Q C6 C7 C8 126.434 3.00 +U0Q C6 C7 C9 108.283 1.50 +U0Q C8 C7 C9 125.282 2.00 +U0Q N2 C8 C7 180.000 3.00 +U0Q C7 C9 C16 107.438 1.51 +U0Q C7 C9 C10 135.729 3.00 +U0Q C16 C9 C10 116.832 1.50 +U0Q C9 C10 N3 122.409 1.50 +U0Q C9 C10 N4 119.396 1.50 +U0Q N3 C10 N4 118.194 1.50 +U0Q C10 N3 H11 119.917 3.00 +U0Q C10 N3 H12 119.917 3.00 +U0Q H11 N3 H12 120.166 3.00 +U0Q C10 N4 C11 119.150 1.50 +U0Q N8 C11 N4 125.457 1.50 +U0Q N8 C11 N5 117.447 3.00 +U0Q N4 C11 N5 117.096 3.00 +U0Q C11 N5 C12 124.437 3.00 +U0Q C11 N5 H13 117.809 1.50 +U0Q C12 N5 H13 117.754 2.76 +U0Q C15 C12 N5 126.213 3.00 +U0Q C15 C12 C13 107.653 3.00 +U0Q N5 C12 C13 126.134 3.00 +U0Q C12 C13 N6 106.438 1.50 +U0Q C12 C13 H14 128.856 3.00 +U0Q N6 C13 H14 124.707 3.00 +U0Q N7 N6 C14 120.534 1.50 +U0Q N7 N6 C13 111.804 1.50 +U0Q C14 N6 C13 127.662 1.50 +U0Q N6 C14 H15 109.677 1.73 +U0Q N6 C14 H16 109.677 1.73 +U0Q N6 C14 H17 109.677 1.73 +U0Q H15 C14 H16 109.386 2.49 +U0Q H15 C14 H17 109.386 2.49 +U0Q H16 C14 H17 109.386 2.49 +U0Q C15 N7 N6 104.270 1.50 +U0Q N7 C15 C12 109.836 1.50 +U0Q N7 C15 H18 122.992 3.00 +U0Q C12 C15 H18 127.171 3.00 +U0Q C16 N8 C11 113.975 1.50 +U0Q N9 C16 C9 108.768 1.50 +U0Q N9 C16 N8 126.043 1.50 +U0Q C9 C16 N8 125.189 1.50 +U0Q C6 N9 C17 126.720 2.34 +U0Q C6 N9 C16 108.037 1.50 +U0Q C17 N9 C16 125.243 1.50 +U0Q N9 C17 H19 109.493 1.50 +U0Q N9 C17 H20 109.493 1.50 +U0Q N9 C17 H21 109.493 1.50 +U0Q H19 C17 H20 109.437 2.37 +U0Q H19 C17 H21 109.437 2.37 +U0Q H20 C17 H21 109.437 2.37 loop_ _chem_comp_tor.comp_id @@ -234,34 +287,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -U0Q sp3_sp3_28 H1 C1 C2 C3 180.000 10.0 3 -U0Q const_44 N3 C10 C9 C7 0.000 10.0 2 -U0Q const_sp2_sp2_1 N9 C16 C9 C7 0.000 5.0 2 -U0Q sp2_sp2_5 C9 C10 N3 H11 180.000 5.0 2 -U0Q const_12 N3 C10 N4 C11 180.000 10.0 2 -U0Q const_10 N5 C11 N4 C10 180.000 10.0 2 -U0Q sp2_sp2_9 N8 C11 N5 C12 180.000 5.0 2 -U0Q const_sp2_sp2_8 N5 C11 N8 C16 180.000 5.0 2 -U0Q sp2_sp2_13 C15 C12 N5 C11 180.000 5.0 2 -U0Q const_47 N5 C12 C13 N6 180.000 10.0 2 -U0Q const_15 N5 C12 C15 N7 180.000 10.0 2 -U0Q const_22 C12 C13 N6 C14 180.000 10.0 2 -U0Q sp2_sp3_19 N7 N6 C14 H15 150.000 10.0 6 -U0Q const_20 C14 N6 N7 C15 180.000 10.0 2 -U0Q sp3_sp3_4 C1 C2 C3 C4 -60.000 10.0 3 -U0Q sp2_sp3_8 C5 N1 C2 C1 120.000 10.0 6 -U0Q const_17 C12 C15 N7 N6 0.000 10.0 2 -U0Q const_sp2_sp2_6 N9 C16 N8 C11 180.000 5.0 2 -U0Q const_30 C9 C16 N9 C17 180.000 10.0 2 -U0Q sp2_sp3_13 C6 N9 C17 H19 150.000 10.0 6 -U0Q sp3_sp3_10 C2 C3 C4 C5 -60.000 10.0 3 -U0Q sp3_sp3_19 C3 C4 C5 N1 60.000 10.0 3 -U0Q sp2_sp3_1 C2 N1 C5 C4 0.000 10.0 6 -U0Q sp2_sp2_1 N9 C6 N1 C2 180.000 5.0 2 -U0Q const_28 N1 C6 N9 C17 0.000 10.0 2 -U0Q const_40 N1 C6 C7 C8 0.000 10.0 2 -U0Q const_35 C8 C7 C9 C16 180.000 10.0 2 -U0Q other_tor_1 N2 C8 C7 C6 90.000 10.0 1 +U0Q sp3_sp3_1 H1 C1 C2 C3 180.000 10.0 3 +U0Q const_0 N3 C10 C9 C7 0.000 0.0 1 +U0Q const_1 N9 C16 C9 C7 0.000 0.0 1 +U0Q sp2_sp2_1 C9 C10 N3 H11 180.000 5.0 2 +U0Q const_2 N3 C10 N4 C11 180.000 0.0 1 +U0Q const_3 N5 C11 N4 C10 180.000 0.0 1 +U0Q sp2_sp2_2 N8 C11 N5 C12 180.000 5.0 2 +U0Q const_4 N5 C11 N8 C16 180.000 0.0 1 +U0Q sp2_sp2_3 C15 C12 N5 C11 180.000 5.0 2 +U0Q const_5 N5 C12 C13 N6 180.000 0.0 1 +U0Q const_6 N5 C12 C15 N7 180.000 0.0 1 +U0Q const_7 C12 C13 N6 C14 180.000 0.0 1 +U0Q sp2_sp3_1 N7 N6 C14 H15 150.000 20.0 6 +U0Q const_8 C14 N6 N7 C15 180.000 0.0 1 +U0Q sp3_sp3_2 C1 C2 C3 C4 -60.000 10.0 3 +U0Q sp2_sp3_2 C5 N1 C2 C1 120.000 20.0 6 +U0Q const_9 C12 C15 N7 N6 0.000 0.0 1 +U0Q const_10 N9 C16 N8 C11 180.000 0.0 1 +U0Q const_11 C9 C16 N9 C17 180.000 0.0 1 +U0Q sp2_sp3_3 C6 N9 C17 H19 150.000 20.0 6 +U0Q sp3_sp3_3 C2 C3 C4 C5 -60.000 10.0 3 +U0Q sp3_sp3_4 C3 C4 C5 N1 60.000 10.0 3 +U0Q sp2_sp3_4 C2 N1 C5 C4 0.000 20.0 6 +U0Q sp2_sp2_4 N9 C6 N1 C2 180.000 5.0 2 +U0Q const_12 N1 C6 N9 C17 0.000 0.0 1 +U0Q const_13 N1 C6 C7 C8 0.000 0.0 1 +U0Q const_14 C8 C7 C9 C16 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -281,38 +333,71 @@ _chem_comp_plane_atom.dist_esd U0Q plan-1 C10 0.020 U0Q plan-1 C11 0.020 U0Q plan-1 C16 0.020 -U0Q plan-1 C17 0.020 -U0Q plan-1 C6 0.020 -U0Q plan-1 C7 0.020 -U0Q plan-1 C8 0.020 -U0Q plan-1 C9 0.020 -U0Q plan-1 N1 0.020 -U0Q plan-1 N3 0.020 -U0Q plan-1 N4 0.020 -U0Q plan-1 N5 0.020 -U0Q plan-1 N8 0.020 -U0Q plan-1 N9 0.020 -U0Q plan-2 C12 0.020 -U0Q plan-2 C13 0.020 -U0Q plan-2 C14 0.020 -U0Q plan-2 C15 0.020 -U0Q plan-2 H14 0.020 -U0Q plan-2 H18 0.020 -U0Q plan-2 N5 0.020 -U0Q plan-2 N6 0.020 -U0Q plan-2 N7 0.020 -U0Q plan-3 C2 0.020 -U0Q plan-3 C5 0.020 -U0Q plan-3 C6 0.020 -U0Q plan-3 N1 0.020 -U0Q plan-4 C10 0.020 -U0Q plan-4 H11 0.020 -U0Q plan-4 H12 0.020 -U0Q plan-4 N3 0.020 -U0Q plan-5 C11 0.020 -U0Q plan-5 C12 0.020 -U0Q plan-5 H13 0.020 -U0Q plan-5 N5 0.020 +U0Q plan-1 C7 0.020 +U0Q plan-1 C9 0.020 +U0Q plan-1 N3 0.020 +U0Q plan-1 N4 0.020 +U0Q plan-1 N5 0.020 +U0Q plan-1 N8 0.020 +U0Q plan-1 N9 0.020 +U0Q plan-2 C10 0.020 +U0Q plan-2 C16 0.020 +U0Q plan-2 C17 0.020 +U0Q plan-2 C6 0.020 +U0Q plan-2 C7 0.020 +U0Q plan-2 C8 0.020 +U0Q plan-2 C9 0.020 +U0Q plan-2 N1 0.020 +U0Q plan-2 N8 0.020 +U0Q plan-2 N9 0.020 +U0Q plan-3 C12 0.020 +U0Q plan-3 C13 0.020 +U0Q plan-3 C14 0.020 +U0Q plan-3 C15 0.020 +U0Q plan-3 H14 0.020 +U0Q plan-3 H18 0.020 +U0Q plan-3 N5 0.020 +U0Q plan-3 N6 0.020 +U0Q plan-3 N7 0.020 +U0Q plan-4 C2 0.020 +U0Q plan-4 C5 0.020 +U0Q plan-4 C6 0.020 +U0Q plan-4 N1 0.020 +U0Q plan-5 C10 0.020 +U0Q plan-5 H11 0.020 +U0Q plan-5 H12 0.020 +U0Q plan-5 N3 0.020 +U0Q plan-6 C11 0.020 +U0Q plan-6 C12 0.020 +U0Q plan-6 H13 0.020 +U0Q plan-6 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +U0Q ring-1 C9 YES +U0Q ring-1 C10 YES +U0Q ring-1 N4 YES +U0Q ring-1 C11 YES +U0Q ring-1 N8 YES +U0Q ring-1 C16 YES +U0Q ring-2 C6 YES +U0Q ring-2 C7 YES +U0Q ring-2 C9 YES +U0Q ring-2 C16 YES +U0Q ring-2 N9 YES +U0Q ring-3 C12 YES +U0Q ring-3 C13 YES +U0Q ring-3 N6 YES +U0Q ring-3 N7 YES +U0Q ring-3 C15 YES +U0Q ring-4 C2 NO +U0Q ring-4 C3 NO +U0Q ring-4 C4 NO +U0Q ring-4 C5 NO +U0Q ring-4 N1 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -320,19 +405,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -U0Q InChI InChI 1.03 InChI=1S/C17H21N9/c1-10-5-4-6-26(10)16-12(7-18)13-14(19)22-17(23-15(13)25(16)3)21-11-8-20-24(2)9-11/h8-10H,4-6H2,1-3H3,(H3,19,21,22,23)/t10-/m1/s1 -U0Q InChIKey InChI 1.03 QQIQPTYOVZSTDB-SNVBAGLBSA-N -U0Q SMILES_CANONICAL CACTVS 3.385 C[C@@H]1CCCN1c2n(C)c3nc(Nc4cnn(C)c4)nc(N)c3c2C#N -U0Q SMILES CACTVS 3.385 C[CH]1CCCN1c2n(C)c3nc(Nc4cnn(C)c4)nc(N)c3c2C#N -U0Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@@H]1CCCN1c2c(c3c(nc(nc3n2C)Nc4cnn(c4)C)N)C#N -U0Q SMILES "OpenEye OEToolkits" 2.0.7 CC1CCCN1c2c(c3c(nc(nc3n2C)Nc4cnn(c4)C)N)C#N +U0Q InChI InChI 1.03 "InChI=1S/C17H21N9/c1-10-5-4-6-26(10)16-12(7-18)13-14(19)22-17(23-15(13)25(16)3)21-11-8-20-24(2)9-11/h8-10H,4-6H2,1-3H3,(H3,19,21,22,23)/t10-/m1/s1" +U0Q InChIKey InChI 1.03 QQIQPTYOVZSTDB-SNVBAGLBSA-N +U0Q SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CCCN1c2n(C)c3nc(Nc4cnn(C)c4)nc(N)c3c2C#N" +U0Q SMILES CACTVS 3.385 "C[CH]1CCCN1c2n(C)c3nc(Nc4cnn(C)c4)nc(N)c3c2C#N" +U0Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1CCCN1c2c(c3c(nc(nc3n2C)Nc4cnn(c4)C)N)C#N" +U0Q SMILES "OpenEye OEToolkits" 2.0.7 "CC1CCCN1c2c(c3c(nc(nc3n2C)Nc4cnn(c4)C)N)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -U0Q acedrg 243 "dictionary generator" -U0Q acedrg_database 11 "data source" -U0Q rdkit 2017.03.2 "Chemoinformatics tool" -U0Q refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +U0Q acedrg 326 "dictionary generator" +U0Q acedrg_database 12 "data source" +U0Q rdkit 2023.03.3 "Chemoinformatics tool" +U0Q servalcat 0.4.120 'optimization tool' diff --git a/u/U0T.cif b/u/U0T.cif index 516740957..855e9aeef 100644 --- a/u/U0T.cif +++ b/u/U0T.cif @@ -7,149 +7,213 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -U0T U0T 4-amino-7-methyl-2-({5-methyl-1-[(3S)-oxolan-3-yl]-1H-pyrazol-4-yl}amino)-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile NON-POLYMER 58 31 . +U0T U0T "4-amino-7-methyl-2-({5-methyl-1-[(3S)-oxolan-3-yl]-1H-pyrazol-4-yl}amino)-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile" NON-POLYMER 58 31 . data_comp_U0T loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -U0T C1 C CH3 0 4.964 -5.870 13.003 -U0T N1 N NR5 0 4.823 -7.333 14.948 -U0T O1 O O2 0 -4.425 -7.306 20.429 -U0T C2 C CH1 0 5.690 -6.908 13.835 -U0T N2 N NSP 0 7.519 -4.630 16.106 -U0T C3 C CH2 0 5.977 -8.212 13.083 -U0T N3 N NH2 0 5.489 -3.156 18.852 -U0T C4 C CH2 0 5.717 -9.308 14.104 -U0T N4 N NRD6 0 3.375 -3.746 19.564 -U0T C5 C CH2 0 4.548 -8.770 14.891 -U0T N5 N NH1 0 1.249 -4.266 20.355 -U0T C6 C CR5 0 4.413 -6.489 16.013 -U0T N6 N NR5 0 -2.253 -4.996 20.680 -U0T C7 C CR5 0 5.150 -5.460 16.669 -U0T N7 N NRD5 0 -2.141 -4.874 19.315 -U0T C8 C CSP 0 6.453 -4.985 16.349 -U0T N8 N NRD6 0 2.090 -5.508 18.547 -U0T C9 C CR56 0 4.320 -4.948 17.723 -U0T N9 N NT 0 3.199 -6.653 16.689 -U0T C10 C CR6 0 4.411 -3.939 18.714 -U0T C11 C CR6 0 2.270 -4.515 19.456 -U0T C12 C CR5 0 -0.125 -4.531 20.208 -U0T C13 C CR5 0 -1.037 -4.801 21.246 -U0T C14 C CH3 0 -0.793 -4.869 22.716 -U0T C15 C CR15 0 -0.873 -4.586 19.033 -U0T C16 C CH1 0 -3.522 -5.318 21.339 -U0T C17 C CH2 0 -4.783 -4.952 20.538 -U0T C18 C CH2 0 -5.072 -6.231 19.761 -U0T C19 C CH2 0 -3.718 -6.828 21.565 -U0T C20 C CR56 0 3.118 -5.696 17.700 -U0T C21 C CH3 0 2.114 -7.580 16.362 -U0T H1 H H 0 4.913 -5.035 13.497 -U0T H2 H H 0 4.066 -6.183 12.806 -U0T H3 H H 0 5.445 -5.725 12.172 -U0T H4 H H 0 6.530 -6.533 14.165 -U0T H5 H H 0 6.910 -8.237 12.773 -U0T H6 H H 0 5.380 -8.308 12.308 -U0T H7 H H 0 5.827 -3.017 19.649 -U0T H8 H H 0 5.853 -2.788 18.144 -U0T H9 H H 0 6.502 -9.447 14.685 -U0T H10 H H 0 5.486 -10.159 13.661 -U0T H11 H H 0 3.702 -8.951 14.431 -U0T H12 H H 0 4.516 -9.160 15.790 -U0T H13 H H 0 1.481 -3.897 21.115 -U0T H14 H H 0 -1.430 -4.304 23.177 -U0T H15 H H 0 0.104 -4.564 22.912 -U0T H16 H H 0 -0.895 -5.782 23.020 -U0T H17 H H 0 -0.552 -4.453 18.149 -U0T H18 H H 0 -3.558 -4.852 22.221 -U0T H19 H H 0 -4.621 -4.191 19.930 -U0T H20 H H 0 -5.533 -4.727 21.141 -U0T H21 H H 0 -4.733 -6.153 18.836 -U0T H22 H H 0 -6.047 -6.394 19.722 -U0T H23 H H 0 -2.844 -7.282 21.646 -U0T H24 H H 0 -4.238 -6.990 22.390 -U0T H25 H H 0 1.289 -7.280 16.768 -U0T H26 H H 0 2.333 -8.462 16.694 -U0T H27 H H 0 2.000 -7.616 15.402 +U0T C1 C1 C CH3 0 5.034 -5.882 12.812 +U0T N1 N1 N NH0 0 4.879 -7.298 14.854 +U0T O1 O1 O O2 0 -4.587 -7.298 20.540 +U0T C2 C2 C CH1 0 5.771 -6.828 13.757 +U0T N2 N2 N NSP 0 7.662 -4.979 16.462 +U0T C3 C3 C CH2 0 6.283 -8.123 13.100 +U0T N3 N3 N NH2 0 5.590 -3.499 19.156 +U0T C4 C4 C CH2 0 5.993 -9.218 14.101 +U0T N4 N4 N N20 0 3.384 -3.925 19.615 +U0T C5 C5 C CH2 0 4.704 -8.753 14.751 +U0T N5 N5 N NH1 0 1.183 -4.241 20.209 +U0T C6 C6 C CR5 0 4.408 -6.496 15.953 +U0T N6 N6 N NH0 0 -2.264 -5.118 20.701 +U0T C7 C7 C CR5 0 5.198 -5.617 16.760 +U0T N7 N7 N N20 0 -2.101 -5.430 19.374 +U0T C8 C8 C CSP 0 6.563 -5.264 16.595 +U0T N8 N8 N N20 0 2.036 -5.440 18.373 +U0T C9 C9 C CR56 0 4.365 -5.083 17.779 +U0T N9 N9 N NH0 0 3.144 -6.556 16.547 +U0T C10 C10 C CR6 0 4.464 -4.164 18.857 +U0T C11 C11 C CR6 0 2.227 -4.553 19.362 +U0T C12 C12 C CR5 0 -0.159 -4.626 20.148 +U0T C13 C13 C CR5 0 -1.082 -4.647 21.190 +U0T C14 C14 C CH3 0 -0.880 -4.229 22.607 +U0T C15 C15 C CR15 0 -0.848 -5.142 19.063 +U0T C16 C16 C CH1 0 -3.551 -5.347 21.371 +U0T C17 C17 C CH2 0 -4.781 -4.927 20.541 +U0T C18 C18 C CH2 0 -5.477 -6.240 20.192 +U0T C19 C19 C CH2 0 -3.807 -6.840 21.635 +U0T C20 C20 C CR56 0 3.110 -5.680 17.606 +U0T C21 C21 C CH3 0 1.952 -7.281 16.120 +U0T H1 H1 H H 0 4.744 -5.092 13.305 +U0T H2 H2 H H 0 4.255 -6.334 12.438 +U0T H3 H3 H H 0 5.630 -5.611 12.089 +U0T H4 H4 H H 0 6.543 -6.351 14.142 +U0T H5 H5 H H 0 5.823 -8.300 12.251 +U0T H6 H6 H H 0 7.245 -8.061 12.924 +U0T H7 H7 H H 0 5.602 -2.939 19.837 +U0T H8 H8 H H 0 6.320 -3.606 18.686 +U0T H9 H9 H H 0 6.719 -9.296 14.763 +U0T H10 H10 H H 0 5.872 -10.086 13.651 +U0T H11 H11 H H 0 4.592 -9.155 15.634 +U0T H12 H12 H H 0 3.929 -8.977 14.201 +U0T H13 H13 H H 0 1.369 -3.706 20.865 +U0T H14 H14 H H 0 -1.546 -3.569 22.852 +U0T H15 H15 H H 0 0.002 -3.846 22.714 +U0T H16 H16 H H 0 -0.966 -5.001 23.187 +U0T H17 H17 H H 0 -0.521 -5.259 18.177 +U0T H18 H18 H H 0 -3.568 -4.854 22.238 +U0T H19 H19 H H 0 -5.378 -4.345 21.071 +U0T H20 H20 H H 0 -4.515 -4.441 19.723 +U0T H21 H21 H H 0 -5.682 -6.274 19.226 +U0T H22 H22 H H 0 -6.324 -6.326 20.694 +U0T H23 H23 H H 0 -2.952 -7.334 21.679 +U0T H24 H24 H H 0 -4.290 -6.966 22.488 +U0T H25 H25 H H 0 1.516 -7.672 16.892 +U0T H26 H26 H H 0 2.187 -7.982 15.503 +U0T H27 H27 H H 0 1.341 -6.668 15.685 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +U0T C1 C(C[5]C[5]N[5]H)(H)3 +U0T N1 N[5](C[5a]C[5a]N[5a])(C[5]C[5]CH)(C[5]C[5]HH){1|C<2>,1|C<4>,2|C<3>,4|H<1>} +U0T O1 O[5](C[5]C[5]HH)2{1|N<3>,3|H<1>} +U0T C2 C[5](N[5]C[5a]C[5])(C[5]C[5]HH)(CH3)(H){1|C<3>,1|N<3>,4|H<1>} +U0T N2 N(CC[5a]) +U0T C3 C[5](C[5]C[5]HH)(C[5]N[5]CH)(H)2{1|C<3>,2|H<1>} +U0T N3 N(C[6a]C[5a,6a]N[6a])(H)2 +U0T C4 C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,1|C<4>,1|H<1>} +U0T N4 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]N){2|C<3>} +U0T C5 C[5](N[5]C[5a]C[5])(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +U0T N5 N(C[5a]C[5a]2)(C[6a]N[6a]2)(H) +U0T C6 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(N[5]C[5]2){1|C<3>,1|N<2>,3|C<4>,3|H<1>} +U0T N6 N[5a](C[5a]C[5a]C)(C[5]C[5]2H)(N[5a]C[5a]){1|C<4>,1|N<3>,1|O<2>,5|H<1>} +U0T C7 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(CN){1|N<3>,2|N<2>,3|C<4>} +U0T N7 N[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H){1|H<1>,1|N<3>,3|C<4>} +U0T C8 C(C[5a]C[5a,6a]C[5a])(N) +U0T N8 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){1|C<4>,3|C<3>} +U0T C9 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]N){1|C<3>,1|C<4>,1|N<3>} +U0T N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N[5])(CH3){1|C<2>,2|C<3>,2|C<4>} +U0T C10 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NHH){1|C<2>,1|C<3>,1|N<2>,2|N<3>} +U0T C11 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(NC[5a]H){1|C<3>,2|N<3>} +U0T C12 C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NC[6a]H){1|C<4>} +U0T C13 C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]N)(CH3){2|C<4>,2|H<1>} +U0T C14 C(C[5a]C[5a]N[5a])(H)3 +U0T C15 C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){2|C<4>} +U0T C16 C[5](N[5a]C[5a]N[5a])(C[5]C[5]HH)(C[5]O[5]HH)(H){1|C<4>,2|C<3>,2|H<1>} +U0T C17 C[5](C[5]N[5a]C[5]H)(C[5]O[5]HH)(H)2{1|C<3>,1|N<2>,2|H<1>} +U0T C18 C[5](C[5]C[5]HH)(O[5]C[5])(H)2{1|N<3>,3|H<1>} +U0T C19 C[5](C[5]N[5a]C[5]H)(O[5]C[5])(H)2{1|C<3>,1|N<2>,4|H<1>} +U0T C20 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<2>,1|N<2>,3|N<3>} +U0T C21 C(N[5a]C[5a,6a]C[5a])(H)3 +U0T H1 H(CC[5]HH) +U0T H2 H(CC[5]HH) +U0T H3 H(CC[5]HH) +U0T H4 H(C[5]C[5]N[5]C) +U0T H5 H(C[5]C[5]2H) +U0T H6 H(C[5]C[5]2H) +U0T H7 H(NC[6a]H) +U0T H8 H(NC[6a]H) +U0T H9 H(C[5]C[5]2H) +U0T H10 H(C[5]C[5]2H) +U0T H11 H(C[5]C[5]N[5]H) +U0T H12 H(C[5]C[5]N[5]H) +U0T H13 H(NC[5a]C[6a]) +U0T H14 H(CC[5a]HH) +U0T H15 H(CC[5a]HH) +U0T H16 H(CC[5a]HH) +U0T H17 H(C[5a]C[5a]N[5a]) +U0T H18 H(C[5]N[5a]C[5]2) +U0T H19 H(C[5]C[5]2H) +U0T H20 H(C[5]C[5]2H) +U0T H21 H(C[5]C[5]O[5]H) +U0T H22 H(C[5]C[5]O[5]H) +U0T H23 H(C[5]C[5]O[5]H) +U0T H24 H(C[5]C[5]O[5]H) +U0T H25 H(CN[5a]HH) +U0T H26 H(CN[5a]HH) +U0T H27 H(CN[5a]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -U0T C3 C4 SINGLE n 1.523 0.0139 1.523 0.0139 -U0T C2 C3 SINGLE n 1.532 0.0100 1.532 0.0100 -U0T C1 C2 SINGLE n 1.515 0.0100 1.515 0.0100 -U0T C4 C5 SINGLE n 1.513 0.0154 1.513 0.0154 -U0T N1 C2 SINGLE n 1.467 0.0141 1.467 0.0141 -U0T N1 C5 SINGLE n 1.463 0.0100 1.463 0.0100 -U0T N1 C6 SINGLE n 1.412 0.0100 1.412 0.0100 -U0T N9 C21 SINGLE n 1.461 0.0100 1.461 0.0100 -U0T C6 N9 SINGLE y 1.383 0.0152 1.383 0.0152 -U0T C6 C7 DOUBLE y 1.408 0.0200 1.408 0.0200 -U0T N9 C20 SINGLE y 1.384 0.0181 1.384 0.0181 -U0T N2 C8 TRIPLE n 1.149 0.0200 1.149 0.0200 -U0T C7 C8 SINGLE n 1.423 0.0100 1.423 0.0100 -U0T C7 C9 SINGLE y 1.438 0.0100 1.438 0.0100 -U0T C9 C20 DOUBLE y 1.417 0.0153 1.417 0.0153 -U0T N8 C20 SINGLE y 1.342 0.0100 1.342 0.0100 -U0T C9 C10 SINGLE y 1.415 0.0101 1.415 0.0101 -U0T N8 C11 DOUBLE y 1.340 0.0177 1.340 0.0177 -U0T N3 C10 SINGLE n 1.339 0.0100 1.339 0.0100 -U0T N4 C10 DOUBLE y 1.350 0.0100 1.350 0.0100 -U0T N7 C15 DOUBLE y 1.330 0.0126 1.330 0.0126 -U0T C12 C15 SINGLE y 1.396 0.0100 1.396 0.0100 -U0T N4 C11 SINGLE y 1.343 0.0119 1.343 0.0119 -U0T N5 C11 SINGLE n 1.369 0.0200 1.369 0.0200 -U0T N6 N7 SINGLE y 1.369 0.0127 1.369 0.0127 -U0T N5 C12 SINGLE n 1.401 0.0149 1.401 0.0149 -U0T C12 C13 DOUBLE y 1.414 0.0200 1.414 0.0200 +U0T C3 C4 SINGLE n 1.518 0.0185 1.518 0.0185 +U0T C2 C3 SINGLE n 1.532 0.0139 1.532 0.0139 +U0T C1 C2 SINGLE n 1.513 0.0200 1.513 0.0200 +U0T C4 C5 SINGLE n 1.519 0.0100 1.519 0.0100 +U0T N1 C2 SINGLE n 1.470 0.0155 1.470 0.0155 +U0T N1 C5 SINGLE n 1.465 0.0101 1.465 0.0101 +U0T N1 C6 SINGLE n 1.390 0.0200 1.390 0.0200 +U0T N9 C21 SINGLE n 1.455 0.0100 1.455 0.0100 +U0T C6 N9 SINGLE y 1.383 0.0114 1.383 0.0114 +U0T C6 C7 DOUBLE y 1.400 0.0200 1.400 0.0200 +U0T N9 C20 SINGLE y 1.374 0.0100 1.374 0.0100 +U0T N2 C8 TRIPLE n 1.143 0.0100 1.143 0.0100 +U0T C7 C8 SINGLE n 1.419 0.0100 1.419 0.0100 +U0T C7 C9 SINGLE y 1.425 0.0200 1.425 0.0200 +U0T C9 C20 DOUBLE y 1.410 0.0129 1.410 0.0129 +U0T N8 C20 SINGLE y 1.346 0.0139 1.346 0.0139 +U0T C9 C10 SINGLE y 1.416 0.0115 1.416 0.0115 +U0T N8 C11 DOUBLE y 1.342 0.0166 1.342 0.0166 +U0T N3 C10 SINGLE n 1.339 0.0104 1.339 0.0104 +U0T N4 C10 DOUBLE y 1.338 0.0109 1.338 0.0109 +U0T N7 C15 DOUBLE y 1.325 0.0100 1.325 0.0100 +U0T C12 C15 SINGLE y 1.381 0.0200 1.381 0.0200 +U0T N4 C11 SINGLE y 1.338 0.0100 1.338 0.0100 +U0T N5 C11 SINGLE n 1.368 0.0127 1.368 0.0127 +U0T N6 N7 SINGLE y 1.368 0.0130 1.368 0.0130 +U0T N5 C12 SINGLE n 1.364 0.0200 1.364 0.0200 +U0T C12 C13 DOUBLE y 1.378 0.0184 1.378 0.0184 U0T C17 C18 SINGLE n 1.523 0.0100 1.523 0.0100 -U0T O1 C18 SINGLE n 1.417 0.0166 1.417 0.0166 +U0T O1 C18 SINGLE n 1.417 0.0166 1.417 0.0166 U0T C16 C17 SINGLE n 1.538 0.0100 1.538 0.0100 -U0T N6 C13 SINGLE y 1.351 0.0139 1.351 0.0139 -U0T N6 C16 SINGLE n 1.462 0.0108 1.462 0.0108 -U0T C13 C14 SINGLE n 1.491 0.0100 1.491 0.0100 -U0T O1 C19 SINGLE n 1.421 0.0100 1.421 0.0100 +U0T N6 C13 SINGLE y 1.351 0.0138 1.351 0.0138 +U0T N6 C16 SINGLE n 1.461 0.0100 1.461 0.0100 +U0T C13 C14 SINGLE n 1.487 0.0100 1.487 0.0100 +U0T O1 C19 SINGLE n 1.421 0.0100 1.421 0.0100 U0T C16 C19 SINGLE n 1.540 0.0100 1.540 0.0100 -U0T C1 H1 SINGLE n 1.089 0.0100 0.971 0.0169 -U0T C1 H2 SINGLE n 1.089 0.0100 0.971 0.0169 -U0T C1 H3 SINGLE n 1.089 0.0100 0.971 0.0169 -U0T C2 H4 SINGLE n 1.089 0.0100 0.982 0.0200 -U0T C3 H5 SINGLE n 1.089 0.0100 0.983 0.0200 -U0T C3 H6 SINGLE n 1.089 0.0100 0.983 0.0200 -U0T N3 H7 SINGLE n 1.016 0.0100 0.877 0.0200 -U0T N3 H8 SINGLE n 1.016 0.0100 0.877 0.0200 -U0T C4 H9 SINGLE n 1.089 0.0100 0.987 0.0200 -U0T C4 H10 SINGLE n 1.089 0.0100 0.987 0.0200 -U0T C5 H11 SINGLE n 1.089 0.0100 0.980 0.0135 -U0T C5 H12 SINGLE n 1.089 0.0100 0.980 0.0135 -U0T N5 H13 SINGLE n 1.016 0.0100 0.875 0.0200 -U0T C14 H14 SINGLE n 1.089 0.0100 0.968 0.0138 -U0T C14 H15 SINGLE n 1.089 0.0100 0.968 0.0138 -U0T C14 H16 SINGLE n 1.089 0.0100 0.968 0.0138 -U0T C15 H17 SINGLE n 1.082 0.0130 0.949 0.0120 -U0T C16 H18 SINGLE n 1.089 0.0100 0.998 0.0100 -U0T C17 H19 SINGLE n 1.089 0.0100 0.988 0.0100 -U0T C17 H20 SINGLE n 1.089 0.0100 0.988 0.0100 -U0T C18 H21 SINGLE n 1.089 0.0100 0.989 0.0100 -U0T C18 H22 SINGLE n 1.089 0.0100 0.989 0.0100 -U0T C19 H23 SINGLE n 1.089 0.0100 0.988 0.0100 -U0T C19 H24 SINGLE n 1.089 0.0100 0.988 0.0100 -U0T C21 H25 SINGLE n 1.089 0.0100 0.968 0.0155 -U0T C21 H26 SINGLE n 1.089 0.0100 0.968 0.0155 -U0T C21 H27 SINGLE n 1.089 0.0100 0.968 0.0155 +U0T C1 H1 SINGLE n 1.092 0.0100 0.975 0.0200 +U0T C1 H2 SINGLE n 1.092 0.0100 0.975 0.0200 +U0T C1 H3 SINGLE n 1.092 0.0100 0.975 0.0200 +U0T C2 H4 SINGLE n 1.092 0.0100 0.989 0.0161 +U0T C3 H5 SINGLE n 1.092 0.0100 0.980 0.0163 +U0T C3 H6 SINGLE n 1.092 0.0100 0.980 0.0163 +U0T N3 H7 SINGLE n 1.013 0.0120 0.880 0.0200 +U0T N3 H8 SINGLE n 1.013 0.0120 0.880 0.0200 +U0T C4 H9 SINGLE n 1.092 0.0100 0.985 0.0194 +U0T C4 H10 SINGLE n 1.092 0.0100 0.985 0.0194 +U0T C5 H11 SINGLE n 1.092 0.0100 0.976 0.0100 +U0T C5 H12 SINGLE n 1.092 0.0100 0.976 0.0100 +U0T N5 H13 SINGLE n 1.013 0.0120 0.868 0.0200 +U0T C14 H14 SINGLE n 1.092 0.0100 0.969 0.0140 +U0T C14 H15 SINGLE n 1.092 0.0100 0.969 0.0140 +U0T C14 H16 SINGLE n 1.092 0.0100 0.969 0.0140 +U0T C15 H17 SINGLE n 1.085 0.0150 0.952 0.0102 +U0T C16 H18 SINGLE n 1.092 0.0100 0.998 0.0100 +U0T C17 H19 SINGLE n 1.092 0.0100 0.988 0.0100 +U0T C17 H20 SINGLE n 1.092 0.0100 0.988 0.0100 +U0T C18 H21 SINGLE n 1.092 0.0100 0.988 0.0100 +U0T C18 H22 SINGLE n 1.092 0.0100 0.988 0.0100 +U0T C19 H23 SINGLE n 1.092 0.0100 0.988 0.0100 +U0T C19 H24 SINGLE n 1.092 0.0100 0.988 0.0100 +U0T C21 H25 SINGLE n 1.092 0.0100 0.969 0.0168 +U0T C21 H26 SINGLE n 1.092 0.0100 0.969 0.0168 +U0T C21 H27 SINGLE n 1.092 0.0100 0.969 0.0168 loop_ _chem_comp_angle.comp_id @@ -158,119 +222,119 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -U0T C2 C1 H1 109.466 1.50 -U0T C2 C1 H2 109.466 1.50 -U0T C2 C1 H3 109.466 1.50 -U0T H1 C1 H2 109.421 1.50 -U0T H1 C1 H3 109.421 1.50 -U0T H2 C1 H3 109.421 1.50 -U0T C2 N1 C5 113.160 1.77 -U0T C2 N1 C6 123.420 2.85 -U0T C5 N1 C6 123.420 2.85 -U0T C18 O1 C19 107.463 3.00 -U0T C3 C2 C1 113.853 1.50 -U0T C3 C2 N1 102.354 1.84 -U0T C3 C2 H4 109.695 1.50 -U0T C1 C2 N1 109.797 2.76 -U0T C1 C2 H4 109.433 1.50 -U0T N1 C2 H4 110.672 1.50 -U0T C4 C3 C2 104.777 1.54 -U0T C4 C3 H5 110.886 1.50 -U0T C4 C3 H6 110.886 1.50 -U0T C2 C3 H5 110.739 1.50 -U0T C2 C3 H6 110.739 1.50 -U0T H5 C3 H6 108.922 1.50 -U0T C10 N3 H7 119.737 1.50 -U0T C10 N3 H8 119.737 1.50 -U0T H7 N3 H8 120.527 1.88 -U0T C3 C4 C5 104.494 1.99 -U0T C3 C4 H9 110.864 1.50 -U0T C3 C4 H10 110.864 1.50 -U0T C5 C4 H9 110.805 1.50 -U0T C5 C4 H10 110.805 1.50 -U0T H9 C4 H10 108.899 1.50 -U0T C10 N4 C11 119.177 1.50 -U0T C4 C5 N1 103.376 1.50 -U0T C4 C5 H11 111.145 1.50 -U0T C4 C5 H12 111.145 1.50 -U0T N1 C5 H11 111.059 1.50 -U0T N1 C5 H12 111.059 1.50 -U0T H11 C5 H12 109.083 1.50 -U0T C11 N5 C12 126.426 3.00 -U0T C11 N5 H13 116.619 1.50 -U0T C12 N5 H13 116.955 2.82 -U0T N1 C6 N9 121.739 3.00 -U0T N1 C6 C7 129.573 3.00 -U0T N9 C6 C7 108.689 1.50 -U0T N7 N6 C13 108.906 1.62 -U0T N7 N6 C16 121.937 1.89 -U0T C13 N6 C16 129.157 2.24 -U0T C6 C7 C8 126.202 2.00 -U0T C6 C7 C9 107.537 1.50 -U0T C8 C7 C9 126.261 1.50 -U0T C15 N7 N6 106.671 1.50 -U0T N2 C8 C7 178.257 1.50 -U0T C20 N8 C11 113.981 1.50 -U0T C7 C9 C20 106.990 1.50 -U0T C7 C9 C10 136.200 2.28 -U0T C20 C9 C10 116.810 1.50 -U0T C21 N9 C6 124.835 2.75 -U0T C21 N9 C20 124.908 2.72 -U0T C6 N9 C20 107.594 1.50 -U0T C9 C10 N3 122.643 1.50 -U0T C9 C10 N4 119.366 1.50 -U0T N3 C10 N4 117.991 1.50 -U0T N8 C11 N4 125.541 1.50 -U0T N8 C11 N5 117.364 2.85 -U0T N4 C11 N5 117.095 2.61 -U0T C15 C12 N5 127.464 2.73 -U0T C15 C12 C13 106.505 1.50 -U0T N5 C12 C13 126.031 1.77 -U0T C12 C13 N6 107.973 2.30 -U0T C12 C13 C14 128.927 2.21 -U0T N6 C13 C14 123.100 1.69 -U0T C13 C14 H14 109.622 1.50 -U0T C13 C14 H15 109.622 1.50 -U0T C13 C14 H16 109.622 1.50 -U0T H14 C14 H15 109.354 1.50 -U0T H14 C14 H16 109.354 1.50 -U0T H15 C14 H16 109.354 1.50 -U0T N7 C15 C12 109.945 1.50 -U0T N7 C15 H17 123.337 1.83 -U0T C12 C15 H17 126.717 2.33 -U0T C17 C16 N6 113.527 1.51 -U0T C17 C16 C19 104.443 2.26 -U0T C17 C16 H18 109.222 1.50 -U0T N6 C16 C19 113.527 1.51 -U0T N6 C16 H18 109.222 1.50 -U0T C19 C16 H18 109.235 1.50 -U0T C18 C17 C16 103.031 1.50 +U0T C2 C1 H1 109.473 1.50 +U0T C2 C1 H2 109.473 1.50 +U0T C2 C1 H3 109.473 1.50 +U0T H1 C1 H2 109.384 1.50 +U0T H1 C1 H3 109.384 1.50 +U0T H2 C1 H3 109.384 1.50 +U0T C2 N1 C5 112.694 3.00 +U0T C2 N1 C6 123.653 3.00 +U0T C5 N1 C6 123.653 3.00 +U0T C18 O1 C19 105.698 1.50 +U0T C3 C2 C1 113.892 1.68 +U0T C3 C2 N1 102.927 1.50 +U0T C3 C2 H4 109.499 1.75 +U0T C1 C2 N1 110.546 3.00 +U0T C1 C2 H4 109.315 1.50 +U0T N1 C2 H4 109.550 1.50 +U0T C4 C3 C2 105.446 3.00 +U0T C4 C3 H5 110.891 1.59 +U0T C4 C3 H6 110.891 1.59 +U0T C2 C3 H5 110.649 1.50 +U0T C2 C3 H6 110.649 1.50 +U0T H5 C3 H6 108.880 2.25 +U0T C10 N3 H7 119.917 3.00 +U0T C10 N3 H8 119.917 3.00 +U0T H7 N3 H8 120.166 3.00 +U0T C3 C4 C5 104.691 3.00 +U0T C3 C4 H9 110.897 1.50 +U0T C3 C4 H10 110.897 1.50 +U0T C5 C4 H9 111.017 1.50 +U0T C5 C4 H10 111.017 1.50 +U0T H9 C4 H10 108.871 1.50 +U0T C10 N4 C11 119.150 1.50 +U0T C4 C5 N1 102.935 1.50 +U0T C4 C5 H11 111.200 1.50 +U0T C4 C5 H12 111.200 1.50 +U0T N1 C5 H11 111.178 1.50 +U0T N1 C5 H12 111.178 1.50 +U0T H11 C5 H12 109.137 1.50 +U0T C11 N5 C12 124.437 3.00 +U0T C11 N5 H13 117.809 1.50 +U0T C12 N5 H13 117.754 2.76 +U0T N1 C6 N9 123.499 3.00 +U0T N1 C6 C7 129.029 3.00 +U0T N9 C6 C7 107.472 1.79 +U0T N7 N6 C13 109.149 1.80 +U0T N7 N6 C16 121.468 1.50 +U0T C13 N6 C16 129.383 3.00 +U0T C6 C7 C8 126.434 3.00 +U0T C6 C7 C9 108.283 1.50 +U0T C8 C7 C9 125.282 2.00 +U0T C15 N7 N6 105.075 1.50 +U0T N2 C8 C7 180.000 3.00 +U0T C20 N8 C11 113.975 1.50 +U0T C7 C9 C20 107.439 1.51 +U0T C7 C9 C10 135.729 3.00 +U0T C20 C9 C10 116.832 1.50 +U0T C21 N9 C6 126.720 2.34 +U0T C21 N9 C20 125.243 1.50 +U0T C6 N9 C20 108.037 1.50 +U0T C9 C10 N3 122.409 1.50 +U0T C9 C10 N4 119.396 1.50 +U0T N3 C10 N4 118.194 1.50 +U0T N8 C11 N4 125.457 1.50 +U0T N8 C11 N5 117.447 3.00 +U0T N4 C11 N5 117.096 3.00 +U0T C15 C12 N5 126.511 3.00 +U0T C15 C12 C13 107.438 3.00 +U0T N5 C12 C13 126.051 3.00 +U0T C12 C13 N6 107.796 3.00 +U0T C12 C13 C14 128.742 3.00 +U0T N6 C13 C14 123.462 1.50 +U0T C13 C14 H14 109.611 1.50 +U0T C13 C14 H15 109.611 1.50 +U0T C13 C14 H16 109.611 1.50 +U0T H14 C14 H15 109.316 1.72 +U0T H14 C14 H16 109.316 1.72 +U0T H15 C14 H16 109.316 1.72 +U0T N7 C15 C12 110.542 1.50 +U0T N7 C15 H17 123.227 3.00 +U0T C12 C15 H17 126.231 3.00 +U0T C17 C16 N6 112.680 1.50 +U0T C17 C16 C19 103.468 1.50 +U0T C17 C16 H18 109.545 1.50 +U0T N6 C16 C19 112.379 1.50 +U0T N6 C16 H18 108.953 1.50 +U0T C19 C16 H18 109.546 1.50 +U0T C18 C17 C16 102.752 1.50 U0T C18 C17 H19 111.169 1.50 U0T C18 C17 H20 111.169 1.50 U0T C16 C17 H19 111.209 1.50 U0T C16 C17 H20 111.209 1.50 U0T H19 C17 H20 109.097 1.50 -U0T C17 C18 O1 106.763 3.00 +U0T C17 C18 O1 104.913 1.50 U0T C17 C18 H21 110.523 1.50 U0T C17 C18 H22 110.523 1.50 -U0T O1 C18 H21 110.289 1.50 -U0T O1 C18 H22 110.289 1.50 -U0T H21 C18 H22 108.637 1.50 -U0T O1 C19 C16 105.931 1.50 -U0T O1 C19 H23 110.363 1.50 -U0T O1 C19 H24 110.363 1.50 +U0T O1 C18 H21 110.315 1.50 +U0T O1 C18 H22 110.315 1.50 +U0T H21 C18 H22 108.674 1.50 +U0T O1 C19 C16 106.827 1.50 +U0T O1 C19 H23 110.363 1.50 +U0T O1 C19 H24 110.363 1.50 U0T C16 C19 H23 110.388 1.50 U0T C16 C19 H24 110.388 1.50 -U0T H23 C19 H24 108.621 1.50 -U0T N9 C20 C9 108.342 1.69 -U0T N9 C20 N8 126.534 1.56 -U0T C9 C20 N8 125.125 1.50 -U0T N9 C21 H25 109.468 1.50 -U0T N9 C21 H26 109.468 1.50 -U0T N9 C21 H27 109.468 1.50 -U0T H25 C21 H26 109.427 1.50 -U0T H25 C21 H27 109.427 1.50 -U0T H26 C21 H27 109.427 1.50 +U0T H23 C19 H24 108.672 1.50 +U0T N9 C20 C9 108.768 1.50 +U0T N9 C20 N8 126.043 1.50 +U0T C9 C20 N8 125.189 1.50 +U0T N9 C21 H25 109.493 1.50 +U0T N9 C21 H26 109.493 1.50 +U0T N9 C21 H27 109.493 1.50 +U0T H25 C21 H26 109.437 2.37 +U0T H25 C21 H27 109.437 2.37 +U0T H26 C21 H27 109.437 2.37 loop_ _chem_comp_tor.comp_id @@ -282,40 +346,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -U0T sp3_sp3_58 H1 C1 C2 C3 180.000 10.0 3 -U0T sp2_sp2_9 N8 C11 N5 C12 180.000 5.0 2 -U0T sp2_sp2_13 C15 C12 N5 C11 180.000 5.0 2 -U0T const_42 N1 C6 C7 C8 0.000 10.0 2 -U0T const_30 N1 C6 N9 C21 0.000 10.0 2 -U0T const_15 C13 N6 N7 C15 0.000 10.0 2 -U0T const_47 C14 C13 N6 N7 180.000 10.0 2 -U0T sp2_sp3_19 N7 N6 C16 C17 150.000 10.0 6 -U0T other_tor_1 N2 C8 C7 C6 90.000 10.0 1 -U0T const_37 C8 C7 C9 C20 180.000 10.0 2 -U0T const_17 C12 C15 N7 N6 0.000 10.0 2 -U0T const_14 N5 C11 N8 C20 180.000 10.0 2 -U0T const_12 N9 C20 N8 C11 180.000 10.0 2 -U0T const_sp2_sp2_6 N3 C10 C9 C7 0.000 5.0 2 -U0T const_sp2_sp2_7 N9 C20 C9 C7 0.000 5.0 2 -U0T const_32 C9 C20 N9 C21 180.000 10.0 2 -U0T sp2_sp3_13 C6 N9 C21 H25 150.000 10.0 6 -U0T sp2_sp2_1 N9 C6 N1 C2 180.000 5.0 2 -U0T sp2_sp3_2 C5 N1 C2 C1 120.000 10.0 6 -U0T sp2_sp3_7 C2 N1 C5 C4 0.000 10.0 6 -U0T const_26 N5 C12 C13 C14 0.000 10.0 2 -U0T const_21 N5 C12 C15 N7 180.000 10.0 2 -U0T sp2_sp3_25 C12 C13 C14 H14 150.000 10.0 6 -U0T sp3_sp3_16 N6 C16 C17 C18 -60.000 10.0 3 -U0T sp3_sp3_22 C17 C16 C19 O1 -60.000 10.0 3 -U0T sp3_sp3_4 C16 C17 C18 O1 -60.000 10.0 3 -U0T sp3_sp3_1 C17 C18 O1 C19 60.000 10.0 3 -U0T sp3_sp3_67 C16 C19 O1 C18 180.000 10.0 3 -U0T sp3_sp3_34 C1 C2 C3 C4 180.000 10.0 3 -U0T sp3_sp3_40 C2 C3 C4 C5 60.000 10.0 3 -U0T sp2_sp2_5 C9 C10 N3 H7 180.000 5.0 2 -U0T sp3_sp3_49 C3 C4 C5 N1 -60.000 10.0 3 -U0T const_sp2_sp2_2 N3 C10 N4 C11 180.000 5.0 2 -U0T const_44 N5 C11 N4 C10 180.000 10.0 2 +U0T sp3_sp3_1 H1 C1 C2 C3 180.000 10.0 3 +U0T sp2_sp2_1 N8 C11 N5 C12 180.000 5.0 2 +U0T sp2_sp2_2 C15 C12 N5 C11 180.000 5.0 2 +U0T const_0 N1 C6 C7 C8 0.000 0.0 1 +U0T const_1 N1 C6 N9 C21 0.000 0.0 1 +U0T const_2 C13 N6 N7 C15 0.000 0.0 1 +U0T const_3 C14 C13 N6 N7 180.000 0.0 1 +U0T sp2_sp3_1 N7 N6 C16 C17 150.000 20.0 6 +U0T const_4 C8 C7 C9 C20 180.000 0.0 1 +U0T const_5 C12 C15 N7 N6 0.000 0.0 1 +U0T const_6 N5 C11 N8 C20 180.000 0.0 1 +U0T const_7 N9 C20 N8 C11 180.000 0.0 1 +U0T const_8 N3 C10 C9 C7 0.000 0.0 1 +U0T const_9 N9 C20 C9 C7 0.000 0.0 1 +U0T const_10 C9 C20 N9 C21 180.000 0.0 1 +U0T sp2_sp3_2 C6 N9 C21 H25 150.000 20.0 6 +U0T sp2_sp2_3 N9 C6 N1 C2 180.000 5.0 2 +U0T sp2_sp3_3 C5 N1 C2 C1 120.000 20.0 6 +U0T sp2_sp3_4 C2 N1 C5 C4 0.000 20.0 6 +U0T const_11 N5 C12 C13 C14 0.000 0.0 1 +U0T const_12 N5 C12 C15 N7 180.000 0.0 1 +U0T sp2_sp3_5 C12 C13 C14 H14 150.000 20.0 6 +U0T sp3_sp3_2 N6 C16 C17 C18 -60.000 10.0 3 +U0T sp3_sp3_3 C17 C16 C19 O1 -60.000 10.0 3 +U0T sp3_sp3_4 C16 C17 C18 O1 -60.000 10.0 3 +U0T sp3_sp3_5 C17 C18 O1 C19 60.000 10.0 3 +U0T sp3_sp3_6 C16 C19 O1 C18 180.000 10.0 3 +U0T sp3_sp3_7 C1 C2 C3 C4 180.000 10.0 3 +U0T sp3_sp3_8 C2 C3 C4 C5 60.000 10.0 3 +U0T sp2_sp2_4 C9 C10 N3 H7 180.000 5.0 2 +U0T sp3_sp3_9 C3 C4 C5 N1 -60.000 10.0 3 +U0T const_13 N3 C10 N4 C11 180.000 0.0 1 +U0T const_14 N5 C11 N4 C10 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -325,7 +388,7 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -U0T chir_1 C2 N1 C3 C1 negative +U0T chir_1 C2 N1 C3 C1 negative U0T chir_2 C16 N6 C19 C17 positive loop_ @@ -334,40 +397,78 @@ _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd U0T plan-1 C10 0.020 -U0T plan-1 C11 0.020 U0T plan-1 C20 0.020 U0T plan-1 C21 0.020 -U0T plan-1 C6 0.020 -U0T plan-1 C7 0.020 -U0T plan-1 C8 0.020 -U0T plan-1 C9 0.020 -U0T plan-1 N1 0.020 -U0T plan-1 N3 0.020 -U0T plan-1 N4 0.020 -U0T plan-1 N5 0.020 -U0T plan-1 N8 0.020 -U0T plan-1 N9 0.020 +U0T plan-1 C6 0.020 +U0T plan-1 C7 0.020 +U0T plan-1 C8 0.020 +U0T plan-1 C9 0.020 +U0T plan-1 N1 0.020 +U0T plan-1 N8 0.020 +U0T plan-1 N9 0.020 U0T plan-2 C12 0.020 U0T plan-2 C13 0.020 U0T plan-2 C14 0.020 U0T plan-2 C15 0.020 U0T plan-2 C16 0.020 U0T plan-2 H17 0.020 -U0T plan-2 N5 0.020 -U0T plan-2 N6 0.020 -U0T plan-2 N7 0.020 -U0T plan-3 C2 0.020 -U0T plan-3 C5 0.020 -U0T plan-3 C6 0.020 -U0T plan-3 N1 0.020 -U0T plan-4 C10 0.020 -U0T plan-4 H7 0.020 -U0T plan-4 H8 0.020 -U0T plan-4 N3 0.020 -U0T plan-5 C11 0.020 -U0T plan-5 C12 0.020 -U0T plan-5 H13 0.020 -U0T plan-5 N5 0.020 +U0T plan-2 N5 0.020 +U0T plan-2 N6 0.020 +U0T plan-2 N7 0.020 +U0T plan-3 C10 0.020 +U0T plan-3 C11 0.020 +U0T plan-3 C20 0.020 +U0T plan-3 C7 0.020 +U0T plan-3 C9 0.020 +U0T plan-3 N3 0.020 +U0T plan-3 N4 0.020 +U0T plan-3 N5 0.020 +U0T plan-3 N8 0.020 +U0T plan-3 N9 0.020 +U0T plan-4 C2 0.020 +U0T plan-4 C5 0.020 +U0T plan-4 C6 0.020 +U0T plan-4 N1 0.020 +U0T plan-5 C10 0.020 +U0T plan-5 H7 0.020 +U0T plan-5 H8 0.020 +U0T plan-5 N3 0.020 +U0T plan-6 C11 0.020 +U0T plan-6 C12 0.020 +U0T plan-6 H13 0.020 +U0T plan-6 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +U0T ring-1 C6 YES +U0T ring-1 C7 YES +U0T ring-1 C9 YES +U0T ring-1 N9 YES +U0T ring-1 C20 YES +U0T ring-2 N6 YES +U0T ring-2 N7 YES +U0T ring-2 C12 YES +U0T ring-2 C13 YES +U0T ring-2 C15 YES +U0T ring-3 N4 YES +U0T ring-3 N8 YES +U0T ring-3 C9 YES +U0T ring-3 C10 YES +U0T ring-3 C11 YES +U0T ring-3 C20 YES +U0T ring-4 N1 NO +U0T ring-4 C2 NO +U0T ring-4 C3 NO +U0T ring-4 C4 NO +U0T ring-4 C5 NO +U0T ring-5 O1 NO +U0T ring-5 C16 NO +U0T ring-5 C17 NO +U0T ring-5 C18 NO +U0T ring-5 C19 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -375,19 +476,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -U0T InChI InChI 1.03 InChI=1S/C21H27N9O/c1-12-5-4-7-29(12)20-15(9-22)17-18(23)26-21(27-19(17)28(20)3)25-16-10-24-30(13(16)2)14-6-8-31-11-14/h10,12,14H,4-8,11H2,1-3H3,(H3,23,25,26,27)/t12-,14+/m1/s1 -U0T InChIKey InChI 1.03 QSDVZPULRUJSBC-OCCSQVGLSA-N -U0T SMILES_CANONICAL CACTVS 3.385 C[C@@H]1CCCN1c2n(C)c3nc(Nc4cnn([C@H]5CCOC5)c4C)nc(N)c3c2C#N -U0T SMILES CACTVS 3.385 C[CH]1CCCN1c2n(C)c3nc(Nc4cnn([CH]5CCOC5)c4C)nc(N)c3c2C#N -U0T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1c(cnn1[C@H]2CCOC2)Nc3nc(c4c(c(n(c4n3)C)N5CCC[C@H]5C)C#N)N -U0T SMILES "OpenEye OEToolkits" 2.0.7 Cc1c(cnn1C2CCOC2)Nc3nc(c4c(c(n(c4n3)C)N5CCCC5C)C#N)N +U0T InChI InChI 1.03 "InChI=1S/C21H27N9O/c1-12-5-4-7-29(12)20-15(9-22)17-18(23)26-21(27-19(17)28(20)3)25-16-10-24-30(13(16)2)14-6-8-31-11-14/h10,12,14H,4-8,11H2,1-3H3,(H3,23,25,26,27)/t12-,14+/m1/s1" +U0T InChIKey InChI 1.03 QSDVZPULRUJSBC-OCCSQVGLSA-N +U0T SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CCCN1c2n(C)c3nc(Nc4cnn([C@H]5CCOC5)c4C)nc(N)c3c2C#N" +U0T SMILES CACTVS 3.385 "C[CH]1CCCN1c2n(C)c3nc(Nc4cnn([CH]5CCOC5)c4C)nc(N)c3c2C#N" +U0T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cnn1[C@H]2CCOC2)Nc3nc(c4c(c(n(c4n3)C)N5CCC[C@H]5C)C#N)N" +U0T SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(cnn1C2CCOC2)Nc3nc(c4c(c(n(c4n3)C)N5CCCC5C)C#N)N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -U0T acedrg 243 "dictionary generator" -U0T acedrg_database 11 "data source" -U0T rdkit 2017.03.2 "Chemoinformatics tool" -U0T refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +U0T acedrg 326 "dictionary generator" +U0T acedrg_database 12 "data source" +U0T rdkit 2023.03.3 "Chemoinformatics tool" +U0T servalcat 0.4.120 'optimization tool' diff --git a/u/U3Z.cif b/u/U3Z.cif index fadbc31b6..962838d21 100644 --- a/u/U3Z.cif +++ b/u/U3Z.cif @@ -7,167 +7,240 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -U3Z U3Z (3~{R})-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one NON-POLYMER 67 37 . +U3Z U3Z "(3~{R})-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one" NON-POLYMER 67 37 . data_comp_U3Z loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -U3Z C11 C CR5 0 -23.441 -8.019 14.216 -U3Z C13 C CR56 0 -22.680 -6.970 13.506 -U3Z C14 C CR16 0 -22.981 -5.620 13.314 -U3Z C15 C CR6 0 -22.096 -4.803 12.603 -U3Z C16 C CT 0 -22.397 -3.306 12.362 -U3Z C21 C CR16 0 -20.631 -6.735 12.277 -U3Z C22 C CR56 0 -21.520 -7.518 12.991 -U3Z C23 C CT 0 -21.432 -8.996 13.338 -U3Z C25 C CH2 0 -19.811 -8.592 15.184 -U3Z C26 C CT 0 -18.748 -9.374 15.907 -U3Z C27 C CH2 0 -17.372 -9.349 15.337 -U3Z C28 C CH2 0 -17.671 -8.609 16.594 -U3Z O30 O OH1 0 -20.098 -10.369 17.614 -U3Z C31 C CR6 0 -21.585 -9.860 12.081 -U3Z C36 C CR16 0 -22.926 -10.586 10.196 -U3Z C37 C CR16 0 -22.763 -9.815 11.337 -U3Z C01 C CR16 0 -22.716 -12.599 14.046 -U3Z C02 C CR16 0 -23.258 -13.655 13.357 -U3Z C03 C CR6 0 -24.583 -13.618 12.915 -U3Z C04 C CSP 0 -25.151 -14.727 12.191 -U3Z C05 C CSP 0 -25.593 -15.622 11.567 -U3Z C06 C CR16 0 -25.344 -12.479 13.192 -U3Z C07 C CR16 0 -24.792 -11.416 13.888 -U3Z C08 C CR6 0 -23.471 -11.462 14.327 -U3Z C09 C CH2 0 -22.870 -10.302 15.082 -U3Z N10 N NR5 0 -22.626 -9.129 14.250 -U3Z O12 O O 0 -24.577 -7.959 14.686 -U3Z C17 C CH3 0 -21.169 -2.425 12.578 -U3Z C18 C CH3 0 -22.932 -3.094 10.950 -U3Z O19 O OH1 0 -23.415 -2.812 13.262 -U3Z C20 C CR16 0 -20.927 -5.384 12.083 -U3Z O24 O O2 0 -20.228 -9.333 14.028 -U3Z C29 C CH2 0 -19.210 -10.658 16.542 -U3Z C32 C CR16 0 -20.569 -10.708 11.637 -U3Z C33 C CR16 0 -20.727 -11.482 10.496 -U3Z C34 C CR6 0 -21.904 -11.411 9.789 -U3Z CL1 CL CL 0 -22.104 -12.381 8.357 -U3Z H1 H H 0 -23.780 -5.257 13.671 -U3Z H2 H H 0 -19.836 -7.104 11.924 -U3Z H3 H H 0 -19.451 -7.712 14.905 -U3Z H4 H H 0 -20.582 -8.430 15.785 -U3Z H5 H H 0 -16.834 -10.162 15.406 -U3Z H6 H H 0 -17.223 -8.824 14.526 -U3Z H7 H H 0 -17.316 -8.972 17.430 -U3Z H8 H H 0 -17.705 -7.633 16.550 -U3Z H9 H H 0 -19.634 -10.301 18.322 -U3Z H10 H H 0 -23.727 -10.545 9.706 -U3Z H11 H H 0 -23.467 -9.250 11.611 -U3Z H12 H H 0 -21.820 -12.646 14.335 -U3Z H13 H H 0 -22.730 -14.414 13.180 -U3Z H14 H H 0 -25.930 -16.326 11.044 -U3Z H15 H H 0 -26.238 -12.434 12.903 -U3Z H16 H H 0 -25.317 -10.653 14.068 -U3Z H17 H H 0 -22.023 -10.587 15.483 -U3Z H18 H H 0 -23.473 -10.054 15.814 -U3Z H19 H H 0 -20.702 -2.710 13.383 -U3Z H20 H H 0 -21.446 -1.497 12.677 -U3Z H21 H H 0 -20.572 -2.503 11.813 -U3Z H22 H H 0 -23.707 -3.665 10.807 -U3Z H23 H H 0 -22.241 -3.320 10.303 -U3Z H24 H H 0 -23.190 -2.163 10.836 -U3Z H25 H H 0 -23.146 -2.876 14.065 -U3Z H26 H H 0 -20.319 -4.850 11.593 -U3Z H27 H H 0 -18.433 -11.169 16.885 -U3Z H28 H H 0 -19.675 -11.224 15.874 -U3Z H29 H H 0 -19.759 -10.763 12.113 -U3Z H30 H H 0 -20.035 -12.049 10.209 +U3Z C11 C1 C CR5 0 -23.308 -8.025 14.414 +U3Z C13 C2 C CR56 0 -22.594 -7.005 13.619 +U3Z C14 C3 C CR16 0 -22.897 -5.660 13.409 +U3Z C15 C4 C CR6 0 -22.051 -4.862 12.608 +U3Z C16 C5 C CT 0 -22.378 -3.373 12.357 +U3Z C21 C6 C CR16 0 -20.638 -6.831 12.248 +U3Z C22 C7 C CR56 0 -21.481 -7.575 13.050 +U3Z C23 C8 C CT 0 -21.391 -9.049 13.444 +U3Z C25 C9 C CH2 0 -19.723 -8.566 15.331 +U3Z C26 C10 C CT 0 -18.587 -9.293 16.012 +U3Z C27 C11 C CH2 0 -17.216 -9.142 15.407 +U3Z C28 C12 C CH2 0 -17.538 -8.461 16.700 +U3Z O30 O1 O OH1 0 -19.640 -10.458 17.866 +U3Z C31 C13 C CR6 0 -21.518 -9.915 12.180 +U3Z C36 C14 C CR16 0 -22.749 -10.550 10.197 +U3Z C37 C15 C CR16 0 -22.617 -9.775 11.336 +U3Z C01 C16 C CR16 0 -22.904 -12.679 13.944 +U3Z C02 C17 C CR16 0 -23.503 -13.658 13.193 +U3Z C03 C18 C CR6 0 -24.791 -13.484 12.693 +U3Z C04 C19 C CSP 0 -25.421 -14.514 11.902 +U3Z C05 C20 C CSP 0 -25.931 -15.353 11.257 +U3Z C06 C21 C CR16 0 -25.456 -12.293 12.973 +U3Z C07 C22 C CR16 0 -24.849 -11.310 13.731 +U3Z C08 C23 C CR6 0 -23.566 -11.491 14.227 +U3Z C09 C24 C CH2 0 -22.905 -10.408 15.053 +U3Z N10 N1 N NH0 0 -22.582 -9.171 14.328 +U3Z O12 O2 O O 0 -24.351 -7.885 15.057 +U3Z C17 C25 C CH3 0 -21.192 -2.407 12.480 +U3Z C18 C26 C CH3 0 -23.063 -3.228 10.997 +U3Z O19 O3 O OH1 0 -23.362 -2.832 13.273 +U3Z C20 C27 C CR16 0 -20.927 -5.490 12.030 +U3Z O24 O4 O O2 0 -20.161 -9.294 14.158 +U3Z C29 C28 C CH2 0 -18.937 -10.626 16.635 +U3Z C32 C29 C CR16 0 -20.556 -10.864 11.846 +U3Z C33 C30 C CR16 0 -20.683 -11.640 10.707 +U3Z C34 C31 C CR6 0 -21.779 -11.472 9.898 +U3Z CL1 CL1 CL CL 0 -21.940 -12.448 8.465 +U3Z H1 H1 H H 0 -23.661 -5.281 13.809 +U3Z H2 H2 H H 0 -19.874 -7.224 11.855 +U3Z H3 H3 H H 0 -20.476 -8.473 15.955 +U3Z H4 H4 H H 0 -19.445 -7.662 15.063 +U3Z H5 H5 H H 0 -17.123 -8.580 14.609 +U3Z H6 H6 H H 0 -16.610 -9.912 15.438 +U3Z H7 H7 H H 0 -17.641 -7.486 16.686 +U3Z H8 H8 H H 0 -17.127 -8.818 17.516 +U3Z H9 H9 H H 0 -20.441 -10.222 17.706 +U3Z H10 H10 H H 0 -23.494 -10.445 9.635 +U3Z H11 H11 H H 0 -23.285 -9.144 11.542 +U3Z H12 H12 H H 0 -22.030 -12.817 14.274 +U3Z H13 H13 H H 0 -23.037 -14.458 13.013 +U3Z H14 H14 H H 0 -26.340 -16.027 10.739 +U3Z H15 H15 H H 0 -26.329 -12.156 12.643 +U3Z H16 H16 H H 0 -25.312 -10.508 13.912 +U3Z H17 H17 H H 0 -22.073 -10.760 15.434 +U3Z H18 H18 H H 0 -23.495 -10.186 15.802 +U3Z H19 H19 H H 0 -20.557 -2.567 11.760 +U3Z H20 H20 H H 0 -20.750 -2.549 13.334 +U3Z H21 H21 H H 0 -21.510 -1.488 12.433 +U3Z H22 H22 H H 0 -23.316 -2.299 10.850 +U3Z H23 H23 H H 0 -23.860 -3.784 10.977 +U3Z H24 H24 H H 0 -22.455 -3.512 10.292 +U3Z H25 H25 H H 0 -23.127 -2.887 14.084 +U3Z H26 H26 H H 0 -20.348 -4.989 11.483 +U3Z H27 H27 H H 0 -18.118 -11.142 16.811 +U3Z H28 H28 H H 0 -19.491 -11.152 16.017 +U3Z H29 H29 H H 0 -19.802 -10.983 12.397 +U3Z H30 H30 H H 0 -20.027 -12.275 10.490 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +U3Z C11 C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<2>,3|C<3>} +U3Z C13 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]O){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +U3Z C14 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>} +U3Z C15 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCCO){1|H<1>,2|C<3>} +U3Z C16 C(C[6a]C[6a]2)(CH3)2(OH) +U3Z C21 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|C<4>,1|N<3>,1|O<2>,3|C<3>} +U3Z C22 C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]N[5]O)(C[6a]C[6a]H){1|C<4>,1|O<1>,2|H<1>,3|C<3>} +U3Z C23 C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(OC){1|O<1>,3|H<1>,4|C<3>} +U3Z C25 C(C[3]C[3]2C)(OC[5])(H)2 +U3Z C26 C[3](C[3]C[3]HH)2(CHHO)2 +U3Z C27 C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2 +U3Z C28 C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2 +U3Z O30 O(CC[3]HH)(H) +U3Z C31 C[6a](C[5]C[5,6a]N[5]O)(C[6a]C[6a]H)2{1|C<4>,2|H<1>,4|C<3>} +U3Z C36 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +U3Z C37 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|Cl<1>,1|H<1>,1|N<3>,1|O<2>,2|C<3>} +U3Z C01 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +U3Z C02 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +U3Z C03 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +U3Z C04 C(C[6a]C[6a]2)(CH) +U3Z C05 C(CC[6a])(H) +U3Z C06 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +U3Z C07 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +U3Z C08 C[6a](C[6a]C[6a]H)2(CN[5]HH){1|C<3>,2|H<1>} +U3Z C09 C(C[6a]C[6a]2)(N[5]C[5]2)(H)2 +U3Z N10 N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(CC[6a]HH){4|C<3>} +U3Z O12 O(C[5]C[5,6a]N[5]) +U3Z C17 C(CC[6a]CO)(H)3 +U3Z C18 C(CC[6a]CO)(H)3 +U3Z O19 O(CC[6a]CC)(H) +U3Z C20 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|H<1>} +U3Z O24 O(C[5]C[5,6a]C[6a]N[5])(CC[3]HH) +U3Z C29 C(C[3]C[3]2C)(OH)(H)2 +U3Z C32 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|Cl<1>,1|H<1>,1|N<3>,1|O<2>,2|C<3>} +U3Z C33 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +U3Z C34 C[6a](C[6a]C[6a]H)2(Cl){1|C<3>,2|H<1>} +U3Z CL1 Cl(C[6a]C[6a]2) +U3Z H1 H(C[6a]C[5,6a]C[6a]) +U3Z H2 H(C[6a]C[5,6a]C[6a]) +U3Z H3 H(CC[3]HO) +U3Z H4 H(CC[3]HO) +U3Z H5 H(C[3]C[3]2H) +U3Z H6 H(C[3]C[3]2H) +U3Z H7 H(C[3]C[3]2H) +U3Z H8 H(C[3]C[3]2H) +U3Z H9 H(OC) +U3Z H10 H(C[6a]C[6a]2) +U3Z H11 H(C[6a]C[6a]2) +U3Z H12 H(C[6a]C[6a]2) +U3Z H13 H(C[6a]C[6a]2) +U3Z H14 H(CC) +U3Z H15 H(C[6a]C[6a]2) +U3Z H16 H(C[6a]C[6a]2) +U3Z H17 H(CC[6a]N[5]H) +U3Z H18 H(CC[6a]N[5]H) +U3Z H19 H(CCHH) +U3Z H20 H(CCHH) +U3Z H21 H(CCHH) +U3Z H22 H(CCHH) +U3Z H23 H(CCHH) +U3Z H24 H(CCHH) +U3Z H25 H(OC) +U3Z H26 H(C[6a]C[6a]2) +U3Z H27 H(CC[3]HO) +U3Z H28 H(CC[3]HO) +U3Z H29 H(C[6a]C[6a]2) +U3Z H30 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -U3Z C34 CL1 SINGLE n 1.741 0.0100 1.741 0.0100 -U3Z C36 C34 DOUBLE y 1.373 0.0107 1.373 0.0107 -U3Z C33 C34 SINGLE y 1.373 0.0107 1.373 0.0107 +U3Z C34 CL1 SINGLE n 1.741 0.0126 1.741 0.0126 +U3Z C36 C34 DOUBLE y 1.374 0.0120 1.374 0.0120 +U3Z C33 C34 SINGLE y 1.374 0.0120 1.374 0.0120 U3Z C36 C37 SINGLE y 1.384 0.0100 1.384 0.0100 U3Z C16 C18 SINGLE n 1.525 0.0100 1.525 0.0100 U3Z C32 C33 DOUBLE y 1.384 0.0100 1.384 0.0100 -U3Z C31 C37 DOUBLE y 1.387 0.0100 1.387 0.0100 -U3Z C04 C05 TRIPLE n 1.177 0.0147 1.177 0.0147 -U3Z C03 C04 SINGLE n 1.441 0.0159 1.441 0.0159 -U3Z C21 C20 DOUBLE y 1.391 0.0140 1.391 0.0140 -U3Z C15 C20 SINGLE y 1.395 0.0120 1.395 0.0120 -U3Z C31 C32 SINGLE y 1.387 0.0100 1.387 0.0100 -U3Z C15 C16 SINGLE n 1.540 0.0100 1.540 0.0100 -U3Z C16 O19 SINGLE n 1.440 0.0158 1.440 0.0158 +U3Z C31 C37 DOUBLE y 1.388 0.0100 1.388 0.0100 +U3Z C04 C05 TRIPLE n 1.175 0.0200 1.175 0.0200 +U3Z C03 C04 SINGLE n 1.443 0.0177 1.443 0.0177 +U3Z C21 C20 DOUBLE y 1.390 0.0130 1.390 0.0130 +U3Z C15 C20 SINGLE y 1.400 0.0136 1.400 0.0136 +U3Z C31 C32 SINGLE y 1.388 0.0100 1.388 0.0100 +U3Z C15 C16 SINGLE n 1.533 0.0100 1.533 0.0100 +U3Z C16 O19 SINGLE n 1.442 0.0134 1.442 0.0134 U3Z C16 C17 SINGLE n 1.525 0.0100 1.525 0.0100 -U3Z C23 C31 SINGLE n 1.519 0.0141 1.519 0.0141 -U3Z C21 C22 SINGLE y 1.381 0.0100 1.381 0.0100 -U3Z C03 C06 DOUBLE y 1.393 0.0105 1.393 0.0105 -U3Z C06 C07 SINGLE y 1.383 0.0100 1.383 0.0100 -U3Z C14 C15 DOUBLE y 1.390 0.0102 1.390 0.0102 -U3Z C02 C03 SINGLE y 1.393 0.0105 1.393 0.0105 -U3Z C22 C23 SINGLE n 1.520 0.0106 1.520 0.0106 -U3Z C13 C22 DOUBLE y 1.376 0.0152 1.376 0.0152 -U3Z C07 C08 DOUBLE y 1.389 0.0100 1.389 0.0100 -U3Z C13 C14 SINGLE y 1.392 0.0101 1.392 0.0101 -U3Z C01 C02 DOUBLE y 1.369 0.0100 1.369 0.0100 -U3Z C23 O24 SINGLE n 1.419 0.0124 1.419 0.0124 -U3Z C23 N10 SINGLE n 1.499 0.0200 1.499 0.0200 -U3Z C11 C13 SINGLE n 1.476 0.0117 1.476 0.0117 -U3Z C01 C08 SINGLE y 1.389 0.0100 1.389 0.0100 -U3Z C08 C09 SINGLE n 1.508 0.0100 1.508 0.0100 -U3Z C25 O24 SINGLE n 1.431 0.0100 1.431 0.0100 -U3Z C11 N10 SINGLE n 1.370 0.0200 1.370 0.0200 -U3Z C09 N10 SINGLE n 1.456 0.0100 1.456 0.0100 -U3Z C11 O12 DOUBLE n 1.230 0.0110 1.230 0.0110 -U3Z C26 C27 SINGLE n 1.487 0.0173 1.487 0.0173 -U3Z C27 C28 SINGLE n 1.491 0.0140 1.491 0.0140 -U3Z C25 C26 SINGLE n 1.504 0.0100 1.504 0.0100 -U3Z C26 C29 SINGLE n 1.504 0.0100 1.504 0.0100 -U3Z C26 C28 SINGLE n 1.487 0.0173 1.487 0.0173 -U3Z O30 C29 SINGLE n 1.421 0.0143 1.421 0.0143 -U3Z C14 H1 SINGLE n 1.082 0.0130 0.949 0.0200 -U3Z C21 H2 SINGLE n 1.082 0.0130 0.945 0.0189 -U3Z C25 H3 SINGLE n 1.089 0.0100 0.991 0.0200 -U3Z C25 H4 SINGLE n 1.089 0.0100 0.991 0.0200 -U3Z C27 H5 SINGLE n 1.089 0.0100 0.978 0.0171 -U3Z C27 H6 SINGLE n 1.089 0.0100 0.978 0.0171 -U3Z C28 H7 SINGLE n 1.089 0.0100 0.978 0.0171 -U3Z C28 H8 SINGLE n 1.089 0.0100 0.978 0.0171 -U3Z O30 H9 SINGLE n 0.970 0.0120 0.848 0.0200 -U3Z C36 H10 SINGLE n 1.082 0.0130 0.939 0.0176 -U3Z C37 H11 SINGLE n 1.082 0.0130 0.943 0.0164 -U3Z C01 H12 SINGLE n 1.082 0.0130 0.943 0.0173 -U3Z C02 H13 SINGLE n 1.082 0.0130 0.941 0.0168 -U3Z C05 H14 SINGLE n 1.048 0.0100 0.940 0.0200 -U3Z C06 H15 SINGLE n 1.082 0.0130 0.941 0.0168 -U3Z C07 H16 SINGLE n 1.082 0.0130 0.943 0.0173 -U3Z C09 H17 SINGLE n 1.089 0.0100 0.980 0.0167 -U3Z C09 H18 SINGLE n 1.089 0.0100 0.980 0.0167 -U3Z C17 H19 SINGLE n 1.089 0.0100 0.973 0.0141 -U3Z C17 H20 SINGLE n 1.089 0.0100 0.973 0.0141 -U3Z C17 H21 SINGLE n 1.089 0.0100 0.973 0.0141 -U3Z C18 H22 SINGLE n 1.089 0.0100 0.973 0.0141 -U3Z C18 H23 SINGLE n 1.089 0.0100 0.973 0.0141 -U3Z C18 H24 SINGLE n 1.089 0.0100 0.973 0.0141 -U3Z O19 H25 SINGLE n 0.970 0.0120 0.848 0.0200 -U3Z C20 H26 SINGLE n 1.082 0.0130 0.947 0.0107 -U3Z C29 H27 SINGLE n 1.089 0.0100 0.991 0.0200 -U3Z C29 H28 SINGLE n 1.089 0.0100 0.991 0.0200 -U3Z C32 H29 SINGLE n 1.082 0.0130 0.943 0.0164 -U3Z C33 H30 SINGLE n 1.082 0.0130 0.939 0.0176 +U3Z C23 C31 SINGLE n 1.526 0.0100 1.526 0.0100 +U3Z C21 C22 SINGLE y 1.382 0.0100 1.382 0.0100 +U3Z C03 C06 DOUBLE y 1.393 0.0121 1.393 0.0121 +U3Z C06 C07 SINGLE y 1.382 0.0100 1.382 0.0100 +U3Z C14 C15 DOUBLE y 1.392 0.0194 1.392 0.0194 +U3Z C02 C03 SINGLE y 1.393 0.0121 1.393 0.0121 +U3Z C22 C23 SINGLE n 1.526 0.0100 1.526 0.0100 +U3Z C13 C22 DOUBLE y 1.378 0.0115 1.378 0.0115 +U3Z C07 C08 DOUBLE y 1.387 0.0108 1.387 0.0108 +U3Z C13 C14 SINGLE y 1.394 0.0157 1.394 0.0157 +U3Z C01 C02 DOUBLE y 1.372 0.0100 1.372 0.0100 +U3Z C23 O24 SINGLE n 1.423 0.0157 1.423 0.0157 +U3Z C23 N10 SINGLE n 1.481 0.0100 1.481 0.0100 +U3Z C11 C13 SINGLE n 1.477 0.0100 1.477 0.0100 +U3Z C01 C08 SINGLE y 1.387 0.0108 1.387 0.0108 +U3Z C08 C09 SINGLE n 1.511 0.0100 1.511 0.0100 +U3Z C25 O24 SINGLE n 1.422 0.0200 1.422 0.0200 +U3Z C11 N10 SINGLE n 1.353 0.0100 1.353 0.0100 +U3Z C09 N10 SINGLE n 1.460 0.0100 1.460 0.0100 +U3Z C11 O12 DOUBLE n 1.231 0.0100 1.231 0.0100 +U3Z C26 C27 SINGLE n 1.494 0.0157 1.494 0.0157 +U3Z C27 C28 SINGLE n 1.498 0.0178 1.498 0.0178 +U3Z C25 C26 SINGLE n 1.503 0.0100 1.503 0.0100 +U3Z C26 C29 SINGLE n 1.503 0.0100 1.503 0.0100 +U3Z C26 C28 SINGLE n 1.494 0.0157 1.494 0.0157 +U3Z O30 C29 SINGLE n 1.419 0.0200 1.419 0.0200 +U3Z C14 H1 SINGLE n 1.085 0.0150 0.942 0.0111 +U3Z C21 H2 SINGLE n 1.085 0.0150 0.945 0.0200 +U3Z C25 H3 SINGLE n 1.092 0.0100 0.981 0.0174 +U3Z C25 H4 SINGLE n 1.092 0.0100 0.981 0.0174 +U3Z C27 H5 SINGLE n 1.092 0.0100 0.980 0.0144 +U3Z C27 H6 SINGLE n 1.092 0.0100 0.980 0.0144 +U3Z C28 H7 SINGLE n 1.092 0.0100 0.980 0.0144 +U3Z C28 H8 SINGLE n 1.092 0.0100 0.980 0.0144 +U3Z O30 H9 SINGLE n 0.972 0.0180 0.849 0.0200 +U3Z C36 H10 SINGLE n 1.085 0.0150 0.939 0.0151 +U3Z C37 H11 SINGLE n 1.085 0.0150 0.942 0.0107 +U3Z C01 H12 SINGLE n 1.085 0.0150 0.944 0.0143 +U3Z C02 H13 SINGLE n 1.085 0.0150 0.943 0.0163 +U3Z C05 H14 SINGLE n 1.044 0.0220 0.943 0.0200 +U3Z C06 H15 SINGLE n 1.085 0.0150 0.943 0.0163 +U3Z C07 H16 SINGLE n 1.085 0.0150 0.944 0.0143 +U3Z C09 H17 SINGLE n 1.092 0.0100 0.980 0.0134 +U3Z C09 H18 SINGLE n 1.092 0.0100 0.980 0.0134 +U3Z C17 H19 SINGLE n 1.092 0.0100 0.972 0.0176 +U3Z C17 H20 SINGLE n 1.092 0.0100 0.972 0.0176 +U3Z C17 H21 SINGLE n 1.092 0.0100 0.972 0.0176 +U3Z C18 H22 SINGLE n 1.092 0.0100 0.972 0.0176 +U3Z C18 H23 SINGLE n 1.092 0.0100 0.972 0.0176 +U3Z C18 H24 SINGLE n 1.092 0.0100 0.972 0.0176 +U3Z O19 H25 SINGLE n 0.972 0.0180 0.840 0.0200 +U3Z C20 H26 SINGLE n 1.085 0.0150 0.941 0.0115 +U3Z C29 H27 SINGLE n 1.092 0.0100 0.981 0.0174 +U3Z C29 H28 SINGLE n 1.092 0.0100 0.981 0.0174 +U3Z C32 H29 SINGLE n 1.085 0.0150 0.942 0.0107 +U3Z C33 H30 SINGLE n 1.085 0.0150 0.939 0.0151 loop_ _chem_comp_angle.comp_id @@ -176,131 +249,131 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -U3Z C13 C11 N10 106.215 1.50 -U3Z C13 C11 O12 128.938 1.50 -U3Z N10 C11 O12 124.847 1.50 -U3Z C22 C13 C14 120.765 1.50 -U3Z C22 C13 C11 109.106 1.50 -U3Z C14 C13 C11 130.129 1.50 -U3Z C15 C14 C13 119.283 1.50 -U3Z C15 C14 H1 119.980 1.50 -U3Z C13 C14 H1 120.737 1.50 -U3Z C20 C15 C16 120.525 1.60 -U3Z C20 C15 C14 118.725 1.50 -U3Z C16 C15 C14 120.750 1.71 -U3Z C18 C16 C15 111.264 2.02 -U3Z C18 C16 O19 106.984 1.50 -U3Z C18 C16 C17 109.831 1.50 -U3Z C15 C16 O19 109.518 2.08 -U3Z C15 C16 C17 111.264 2.02 -U3Z O19 C16 C17 106.984 1.50 -U3Z C20 C21 C22 118.873 1.50 -U3Z C20 C21 H2 120.273 1.50 -U3Z C22 C21 H2 120.854 1.50 -U3Z C21 C22 C23 129.024 1.50 -U3Z C21 C22 C13 120.852 1.50 -U3Z C23 C22 C13 110.124 1.50 -U3Z C31 C23 C22 112.728 1.61 -U3Z C31 C23 O24 109.255 2.50 -U3Z C31 C23 N10 112.597 1.76 -U3Z C22 C23 O24 113.145 1.50 -U3Z C22 C23 N10 101.401 1.50 -U3Z O24 C23 N10 111.195 1.50 -U3Z O24 C25 C26 109.902 2.55 -U3Z O24 C25 H3 109.680 1.50 -U3Z O24 C25 H4 109.680 1.50 -U3Z C26 C25 H3 110.422 1.50 -U3Z C26 C25 H4 110.422 1.50 -U3Z H3 C25 H4 108.095 1.50 +U3Z C13 C11 N10 106.268 1.50 +U3Z C13 C11 O12 128.914 1.50 +U3Z N10 C11 O12 124.818 1.50 +U3Z C22 C13 C14 120.844 1.50 +U3Z C22 C13 C11 108.865 1.50 +U3Z C14 C13 C11 130.291 1.50 +U3Z C15 C14 C13 119.257 1.50 +U3Z C15 C14 H1 120.020 1.50 +U3Z C13 C14 H1 120.722 1.50 +U3Z C20 C15 C16 120.577 2.71 +U3Z C20 C15 C14 118.802 1.50 +U3Z C16 C15 C14 120.620 2.98 +U3Z C18 C16 C15 111.166 3.00 +U3Z C18 C16 O19 107.160 2.49 +U3Z C18 C16 C17 110.119 1.62 +U3Z C15 C16 O19 109.340 3.00 +U3Z C15 C16 C17 111.166 3.00 +U3Z O19 C16 C17 107.160 2.49 +U3Z C20 C21 C22 118.768 1.50 +U3Z C20 C21 H2 120.390 1.50 +U3Z C22 C21 H2 120.842 1.50 +U3Z C21 C22 C23 129.275 1.50 +U3Z C21 C22 C13 120.823 1.50 +U3Z C23 C22 C13 109.896 1.50 +U3Z C31 C23 C22 113.437 3.00 +U3Z C31 C23 O24 109.415 3.00 +U3Z C31 C23 N10 111.646 3.00 +U3Z C22 C23 O24 111.502 3.00 +U3Z C22 C23 N10 100.599 1.50 +U3Z O24 C23 N10 111.208 2.89 +U3Z O24 C25 C26 109.710 3.00 +U3Z O24 C25 H3 109.627 1.50 +U3Z O24 C25 H4 109.627 1.50 +U3Z C26 C25 H3 110.255 1.94 +U3Z C26 C25 H4 110.255 1.94 +U3Z H3 C25 H4 108.294 1.50 U3Z C27 C26 C25 117.199 1.50 U3Z C27 C26 C29 117.199 1.50 -U3Z C27 C26 C28 58.989 1.50 -U3Z C25 C26 C29 114.509 1.76 +U3Z C27 C26 C28 59.541 1.50 +U3Z C25 C26 C29 114.336 3.00 U3Z C25 C26 C28 117.199 1.50 U3Z C29 C26 C28 117.199 1.50 -U3Z C26 C27 C28 60.077 2.22 -U3Z C26 C27 H5 117.817 1.50 -U3Z C26 C27 H6 117.817 1.50 -U3Z C28 C27 H5 117.661 1.50 -U3Z C28 C27 H6 117.661 1.50 -U3Z H5 C27 H6 114.773 1.50 -U3Z C27 C28 C26 60.077 2.22 -U3Z C27 C28 H7 117.661 1.50 -U3Z C27 C28 H8 117.661 1.50 -U3Z C26 C28 H7 117.817 1.50 -U3Z C26 C28 H8 117.817 1.50 -U3Z H7 C28 H8 114.773 1.50 -U3Z C29 O30 H9 107.279 2.64 -U3Z C37 C31 C32 118.192 1.50 -U3Z C37 C31 C23 120.904 1.50 -U3Z C32 C31 C23 120.904 1.50 -U3Z C34 C36 C37 119.356 1.50 -U3Z C34 C36 H10 120.329 1.50 -U3Z C37 C36 H10 120.315 1.50 -U3Z C36 C37 C31 120.800 1.50 -U3Z C36 C37 H11 119.508 1.50 -U3Z C31 C37 H11 119.692 1.50 -U3Z C02 C01 C08 120.771 1.50 -U3Z C02 C01 H12 119.576 1.50 -U3Z C08 C01 H12 119.646 1.50 -U3Z C03 C02 C01 120.695 1.50 -U3Z C03 C02 H13 119.704 1.50 -U3Z C01 C02 H13 119.601 1.50 -U3Z C04 C03 C06 120.763 1.50 -U3Z C04 C03 C02 120.763 1.50 -U3Z C06 C03 C02 118.474 1.50 -U3Z C05 C04 C03 178.059 1.50 -U3Z C04 C05 H14 178.126 3.00 -U3Z C03 C06 C07 120.695 1.50 -U3Z C03 C06 H15 119.704 1.50 -U3Z C07 C06 H15 119.601 1.50 -U3Z C06 C07 C08 120.771 1.50 -U3Z C06 C07 H16 119.576 1.50 -U3Z C08 C07 H16 119.646 1.50 -U3Z C07 C08 C01 118.608 1.50 -U3Z C07 C08 C09 120.696 1.50 -U3Z C01 C08 C09 120.696 1.50 -U3Z C08 C09 N10 113.376 1.50 -U3Z C08 C09 H17 109.085 1.50 -U3Z C08 C09 H18 109.085 1.50 -U3Z N10 C09 H17 108.791 1.50 -U3Z N10 C09 H18 108.791 1.50 -U3Z H17 C09 H18 107.959 1.50 -U3Z C23 N10 C11 113.217 1.50 -U3Z C23 N10 C09 122.827 1.87 -U3Z C11 N10 C09 123.956 1.50 -U3Z C16 C17 H19 109.410 1.50 -U3Z C16 C17 H20 109.410 1.50 -U3Z C16 C17 H21 109.410 1.50 -U3Z H19 C17 H20 109.338 1.50 -U3Z H19 C17 H21 109.338 1.50 -U3Z H20 C17 H21 109.338 1.50 -U3Z C16 C18 H22 109.410 1.50 -U3Z C16 C18 H23 109.410 1.50 -U3Z C16 C18 H24 109.410 1.50 -U3Z H22 C18 H23 109.338 1.50 -U3Z H22 C18 H24 109.338 1.50 -U3Z H23 C18 H24 109.338 1.50 -U3Z C16 O19 H25 109.016 2.46 -U3Z C21 C20 C15 121.501 1.50 -U3Z C21 C20 H26 119.244 1.50 -U3Z C15 C20 H26 119.254 1.50 -U3Z C23 O24 C25 114.719 2.29 -U3Z C26 C29 O30 109.902 2.55 -U3Z C26 C29 H27 110.422 1.50 -U3Z C26 C29 H28 110.422 1.50 -U3Z O30 C29 H27 109.489 1.50 -U3Z O30 C29 H28 109.489 1.50 -U3Z H27 C29 H28 108.095 1.50 -U3Z C33 C32 C31 120.800 1.50 -U3Z C33 C32 H29 119.508 1.50 -U3Z C31 C32 H29 119.692 1.50 -U3Z C34 C33 C32 119.356 1.50 -U3Z C34 C33 H30 120.329 1.50 -U3Z C32 C33 H30 120.315 1.50 -U3Z CL1 C34 C36 119.252 1.50 -U3Z CL1 C34 C33 119.252 1.50 -U3Z C36 C34 C33 121.495 1.50 +U3Z C26 C27 C28 60.229 1.50 +U3Z C26 C27 H5 117.717 1.50 +U3Z C26 C27 H6 117.717 1.50 +U3Z C28 C27 H5 117.665 1.50 +U3Z C28 C27 H6 117.665 1.50 +U3Z H5 C27 H6 114.773 1.50 +U3Z C27 C28 C26 60.229 1.50 +U3Z C27 C28 H7 117.665 1.50 +U3Z C27 C28 H8 117.665 1.50 +U3Z C26 C28 H7 117.717 1.50 +U3Z C26 C28 H8 117.717 1.50 +U3Z H7 C28 H8 114.773 1.50 +U3Z C29 O30 H9 107.372 3.00 +U3Z C37 C31 C32 118.826 1.50 +U3Z C37 C31 C23 120.585 1.50 +U3Z C32 C31 C23 120.585 1.50 +U3Z C34 C36 C37 119.208 1.50 +U3Z C34 C36 H10 120.389 1.50 +U3Z C37 C36 H10 120.403 1.50 +U3Z C36 C37 C31 120.691 1.50 +U3Z C36 C37 H11 119.610 1.50 +U3Z C31 C37 H11 119.700 1.50 +U3Z C02 C01 C08 120.669 1.50 +U3Z C02 C01 H12 119.625 1.50 +U3Z C08 C01 H12 119.706 1.50 +U3Z C03 C02 C01 120.676 1.50 +U3Z C03 C02 H13 119.707 1.50 +U3Z C01 C02 H13 119.618 1.50 +U3Z C04 C03 C06 120.705 1.50 +U3Z C04 C03 C02 120.705 1.50 +U3Z C06 C03 C02 118.589 1.50 +U3Z C05 C04 C03 180.000 3.00 +U3Z C04 C05 H14 180.000 3.00 +U3Z C03 C06 C07 120.676 1.50 +U3Z C03 C06 H15 119.707 1.50 +U3Z C07 C06 H15 119.618 1.50 +U3Z C06 C07 C08 120.669 1.50 +U3Z C06 C07 H16 119.625 1.50 +U3Z C08 C07 H16 119.706 1.50 +U3Z C07 C08 C01 118.721 1.50 +U3Z C07 C08 C09 120.640 1.99 +U3Z C01 C08 C09 120.640 1.99 +U3Z C08 C09 N10 114.855 1.50 +U3Z C08 C09 H17 109.041 1.50 +U3Z C08 C09 H18 109.041 1.50 +U3Z N10 C09 H17 108.540 1.50 +U3Z N10 C09 H18 108.540 1.50 +U3Z H17 C09 H18 107.948 1.50 +U3Z C23 N10 C11 113.678 1.50 +U3Z C23 N10 C09 122.581 1.50 +U3Z C11 N10 C09 123.741 1.50 +U3Z C16 C17 H19 109.441 1.50 +U3Z C16 C17 H20 109.441 1.50 +U3Z C16 C17 H21 109.441 1.50 +U3Z H19 C17 H20 109.362 1.50 +U3Z H19 C17 H21 109.362 1.50 +U3Z H20 C17 H21 109.362 1.50 +U3Z C16 C18 H22 109.441 1.50 +U3Z C16 C18 H23 109.441 1.50 +U3Z C16 C18 H24 109.441 1.50 +U3Z H22 C18 H23 109.362 1.50 +U3Z H22 C18 H24 109.362 1.50 +U3Z H23 C18 H24 109.362 1.50 +U3Z C16 O19 H25 109.243 3.00 +U3Z C21 C20 C15 121.505 1.50 +U3Z C21 C20 H26 119.216 1.50 +U3Z C15 C20 H26 119.280 1.50 +U3Z C23 O24 C25 114.397 3.00 +U3Z C26 C29 O30 109.710 3.00 +U3Z C26 C29 H27 110.255 1.94 +U3Z C26 C29 H28 110.255 1.94 +U3Z O30 C29 H27 109.549 1.50 +U3Z O30 C29 H28 109.549 1.50 +U3Z H27 C29 H28 108.294 1.50 +U3Z C33 C32 C31 120.691 1.50 +U3Z C33 C32 H29 119.610 1.50 +U3Z C31 C32 H29 119.700 1.50 +U3Z C34 C33 C32 119.208 1.50 +U3Z C34 C33 H30 120.389 1.50 +U3Z C32 C33 H30 120.403 1.50 +U3Z CL1 C34 C36 119.310 1.50 +U3Z CL1 C34 C33 119.310 1.50 +U3Z C36 C34 C33 121.381 1.50 loop_ _chem_comp_tor.comp_id @@ -312,44 +385,42 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -U3Z sp2_sp2_3 O12 C11 C13 C22 180.000 5.0 2 -U3Z sp2_sp3_32 C23 N10 C09 C08 -90.000 10.0 6 -U3Z sp3_sp3_73 H12 C01 C02 C03 180.000 10.0 3 -U3Z const_43 C23 C31 C37 C36 180.000 10.0 2 -U3Z const_63 C23 C31 C32 C33 180.000 10.0 2 -U3Z const_47 H10 C36 C37 C31 180.000 10.0 2 -U3Z const_53 C32 C33 C34 C36 0.000 10.0 2 -U3Z const_sp2_sp2_1 C08 C01 C02 C03 0.000 5.0 2 -U3Z const_72 H12 C01 C08 C09 0.000 10.0 2 -U3Z const_sp2_sp2_6 C01 C02 C03 C04 180.000 5.0 2 -U3Z const_61 C37 C31 C32 C33 0.000 10.0 2 -U3Z const_11 C04 C03 C06 C07 180.000 10.0 2 -U3Z other_tor_3 C05 C04 C03 C02 -90.000 10.0 1 -U3Z const_67 C11 C13 C14 C15 180.000 10.0 2 -U3Z const_21 C14 C13 C22 C21 0.000 10.0 2 -U3Z const_13 C03 C06 C07 C08 0.000 10.0 2 -U3Z const_18 C06 C07 C08 C09 180.000 10.0 2 -U3Z sp2_sp3_28 C01 C08 C09 H17 -30.000 10.0 6 -U3Z sp2_sp3_34 C11 N10 C09 H17 -30.000 10.0 6 -U3Z const_38 C13 C14 C15 C16 180.000 10.0 2 -U3Z const_59 H29 C32 C33 C34 180.000 10.0 2 -U3Z const_56 H30 C33 C34 CL1 0.000 10.0 2 -U3Z const_35 C16 C15 C20 C21 180.000 10.0 2 -U3Z sp2_sp3_16 C14 C15 C16 O19 -30.000 10.0 6 -U3Z sp3_sp3_39 C18 C16 C17 H21 180.000 10.0 3 -U3Z sp3_sp3_24 O19 C16 C18 H24 -60.000 10.0 3 -U3Z sp3_sp3_30 C17 C16 O19 H25 -60.000 10.0 3 -U3Z const_29 C15 C20 C21 C22 0.000 10.0 2 -U3Z const_26 C20 C21 C22 C23 180.000 10.0 2 -U3Z sp2_sp3_6 C21 C22 C23 O24 60.000 10.0 6 -U3Z sp2_sp3_22 C32 C31 C23 C22 -30.000 10.0 6 -U3Z sp2_sp3_12 C09 N10 C23 O24 60.000 10.0 6 -U3Z sp3_sp3_42 N10 C23 O24 C25 -60.000 10.0 3 -U3Z sp3_sp3_45 H4 C25 O24 C23 -60.000 10.0 3 -U3Z sp3_sp3_49 H3 C25 C26 C27 60.000 10.0 3 -U3Z sp3_sp3_4 C25 C26 C27 C28 -60.000 10.0 3 -U3Z sp3_sp3_66 C25 C26 C28 H8 60.000 10.0 3 -U3Z sp3_sp3_57 C25 C26 C29 H28 60.000 10.0 3 +U3Z sp2_sp2_1 O12 C11 C13 C22 180.000 5.0 1 +U3Z sp2_sp2_2 O12 C11 N10 C09 0.000 5.0 1 +U3Z sp3_sp3_1 H27 C29 O30 H9 60.000 10.0 3 +U3Z const_0 C32 C31 C37 C36 0.000 0.0 1 +U3Z const_1 C37 C31 C32 C33 0.000 0.0 1 +U3Z const_2 C34 C36 C37 C31 0.000 0.0 1 +U3Z const_3 CL1 C34 C36 C37 180.000 0.0 1 +U3Z const_4 C08 C01 C02 C03 0.000 0.0 1 +U3Z const_5 C02 C01 C08 C09 180.000 0.0 1 +U3Z const_6 C01 C02 C03 C04 180.000 0.0 1 +U3Z const_7 C04 C03 C06 C07 180.000 0.0 1 +U3Z const_8 C22 C13 C14 C15 0.000 0.0 1 +U3Z const_9 C14 C13 C22 C21 0.000 0.0 1 +U3Z const_10 C03 C06 C07 C08 0.000 0.0 1 +U3Z const_11 C06 C07 C08 C09 180.000 0.0 1 +U3Z sp2_sp3_1 C07 C08 C09 N10 -90.000 20.0 6 +U3Z sp2_sp3_2 C23 N10 C09 C08 -90.000 20.0 6 +U3Z const_12 C13 C14 C15 C16 180.000 0.0 1 +U3Z const_13 C31 C32 C33 C34 0.000 0.0 1 +U3Z const_14 C32 C33 C34 CL1 180.000 0.0 1 +U3Z const_15 C16 C15 C20 C21 180.000 0.0 1 +U3Z sp2_sp3_3 C20 C15 C16 C18 -90.000 20.0 6 +U3Z sp3_sp3_2 C18 C16 C17 H19 -60.000 10.0 3 +U3Z sp3_sp3_3 O19 C16 C18 H22 60.000 10.0 3 +U3Z sp3_sp3_4 C18 C16 O19 H25 180.000 10.0 3 +U3Z const_16 C15 C20 C21 C22 0.000 0.0 1 +U3Z const_17 C20 C21 C22 C23 180.000 0.0 1 +U3Z sp2_sp3_4 C21 C22 C23 O24 60.000 20.0 6 +U3Z sp2_sp3_5 C37 C31 C23 O24 -90.000 20.0 6 +U3Z sp2_sp3_6 C09 N10 C23 O24 60.000 20.0 6 +U3Z sp3_sp3_5 C31 C23 O24 C25 180.000 10.0 3 +U3Z sp3_sp3_6 C26 C25 O24 C23 180.000 10.0 3 +U3Z sp3_sp3_7 O24 C25 C26 C29 -60.000 10.0 3 +U3Z sp3_sp3_8 C25 C26 C27 C28 -60.000 10.0 3 +U3Z sp3_sp3_9 C25 C26 C28 C27 180.000 10.0 3 +U3Z sp3_sp3_10 C25 C26 C29 O30 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -359,8 +430,8 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -U3Z chir_1 C16 O19 C15 C18 both -U3Z chir_2 C23 O24 N10 C22 negative +U3Z chir_1 C23 O24 N10 C22 negative +U3Z chir_2 C16 O19 C15 C18 both U3Z chir_3 C26 C25 C29 C27 both loop_ @@ -401,8 +472,8 @@ U3Z plan-3 C20 0.020 U3Z plan-3 C21 0.020 U3Z plan-3 C22 0.020 U3Z plan-3 C23 0.020 -U3Z plan-3 H1 0.020 -U3Z plan-3 H2 0.020 +U3Z plan-3 H1 0.020 +U3Z plan-3 H2 0.020 U3Z plan-3 H26 0.020 U3Z plan-4 C11 0.020 U3Z plan-4 C13 0.020 @@ -413,25 +484,57 @@ U3Z plan-5 C11 0.020 U3Z plan-5 C23 0.020 U3Z plan-5 N10 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +U3Z ring-1 C11 NO +U3Z ring-1 C13 NO +U3Z ring-1 C22 NO +U3Z ring-1 C23 NO +U3Z ring-1 N10 NO +U3Z ring-2 C26 NO +U3Z ring-2 C27 NO +U3Z ring-2 C28 NO +U3Z ring-3 C31 YES +U3Z ring-3 C36 YES +U3Z ring-3 C37 YES +U3Z ring-3 C32 YES +U3Z ring-3 C33 YES +U3Z ring-3 C34 YES +U3Z ring-4 C01 YES +U3Z ring-4 C02 YES +U3Z ring-4 C03 YES +U3Z ring-4 C06 YES +U3Z ring-4 C07 YES +U3Z ring-4 C08 YES +U3Z ring-5 C13 YES +U3Z ring-5 C14 YES +U3Z ring-5 C15 YES +U3Z ring-5 C21 YES +U3Z ring-5 C22 YES +U3Z ring-5 C20 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -U3Z InChI InChI 1.03 InChI=1S/C31H30ClNO4/c1-4-21-5-7-22(8-6-21)18-33-28(35)26-17-24(29(2,3)36)11-14-27(26)31(33,23-9-12-25(32)13-10-23)37-20-30(19-34)15-16-30/h1,5-14,17,34,36H,15-16,18-20H2,2-3H3/t31-/m1/s1 -U3Z InChIKey InChI 1.03 LTEBUYNLVXWZOS-WJOKGBTCSA-N -U3Z SMILES_CANONICAL CACTVS 3.385 CC(C)(O)c1ccc2c(c1)C(=O)N(Cc3ccc(cc3)C#C)[C@@]2(OCC4(CO)CC4)c5ccc(Cl)cc5 -U3Z SMILES CACTVS 3.385 CC(C)(O)c1ccc2c(c1)C(=O)N(Cc3ccc(cc3)C#C)[C]2(OCC4(CO)CC4)c5ccc(Cl)cc5 -U3Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC(C)(c1ccc2c(c1)C(=O)N([C@]2(c3ccc(cc3)Cl)OCC4(CC4)CO)Cc5ccc(cc5)C#C)O -U3Z SMILES "OpenEye OEToolkits" 2.0.7 CC(C)(c1ccc2c(c1)C(=O)N(C2(c3ccc(cc3)Cl)OCC4(CC4)CO)Cc5ccc(cc5)C#C)O +U3Z InChI InChI 1.03 "InChI=1S/C31H30ClNO4/c1-4-21-5-7-22(8-6-21)18-33-28(35)26-17-24(29(2,3)36)11-14-27(26)31(33,23-9-12-25(32)13-10-23)37-20-30(19-34)15-16-30/h1,5-14,17,34,36H,15-16,18-20H2,2-3H3/t31-/m1/s1" +U3Z InChIKey InChI 1.03 LTEBUYNLVXWZOS-WJOKGBTCSA-N +U3Z SMILES_CANONICAL CACTVS 3.385 "CC(C)(O)c1ccc2c(c1)C(=O)N(Cc3ccc(cc3)C#C)[C@@]2(OCC4(CO)CC4)c5ccc(Cl)cc5" +U3Z SMILES CACTVS 3.385 "CC(C)(O)c1ccc2c(c1)C(=O)N(Cc3ccc(cc3)C#C)[C]2(OCC4(CO)CC4)c5ccc(Cl)cc5" +U3Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(c1ccc2c(c1)C(=O)N([C@]2(c3ccc(cc3)Cl)OCC4(CC4)CO)Cc5ccc(cc5)C#C)O" +U3Z SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(c1ccc2c(c1)C(=O)N(C2(c3ccc(cc3)Cl)OCC4(CC4)CO)Cc5ccc(cc5)C#C)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -U3Z acedrg 243 "dictionary generator" -U3Z acedrg_database 11 "data source" -U3Z rdkit 2017.03.2 "Chemoinformatics tool" -U3Z refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +U3Z acedrg 326 "dictionary generator" +U3Z acedrg_database 12 "data source" +U3Z rdkit 2023.03.3 "Chemoinformatics tool" +U3Z servalcat 0.4.120 'optimization tool' diff --git a/u/U49.cif b/u/U49.cif index 032a4a32d..2fe5a5cce 100644 --- a/u/U49.cif +++ b/u/U49.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,142 +7,203 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -U49 U49 "(20S)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO-12,14-ETHENO-6,10-METHENO-18H-BENZ[D]IMIDAZO[4,3-K][1,6,9,12]OXATRIAZA-CYCLOOCTADECOSINE-9-CARBONITRILE" NON-POLYMER 54 33 . -# +U49 U49 "(20S)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO-12,14-ETHENO-6,10-METHENO-18H-BENZ[D]IMIDAZO[4,3-K][1,6,9,12]OXATRIAZA-CYCLOOCTADECOSINE-9-CARBONITRILE" NON-POLYMER 54 33 . + data_comp_U49 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -U49 C1 C CR66 0 15.276 134.434 -2.831 -U49 C2 C CR6 0 15.346 135.831 -2.497 -U49 C3 C CR66 0 14.012 133.915 -3.254 -U49 C4 C CR16 0 16.384 133.542 -2.767 -U49 N5 N NT 0 16.595 136.385 -2.066 -U49 C6 C CR16 0 14.240 136.633 -2.580 -U49 C7 C CR16 0 13.918 132.537 -3.590 -U49 C8 C CR16 0 12.893 134.786 -3.326 -U49 C9 C CR6 0 16.232 132.223 -3.102 -U49 C10 C CH2 0 17.615 136.805 -3.036 -U49 C11 C CR5 0 17.128 136.227 -0.822 -U49 C12 C CR16 0 13.001 136.103 -3.000 -U49 C13 C CR16 0 14.998 131.710 -3.518 -U49 O14 O O2 0 17.255 131.273 -3.071 -U49 C15 C CH2 0 18.913 136.823 -2.250 -U49 C17 C CH1 0 18.614 135.974 -1.011 -U49 C18 C CR6 0 18.535 131.538 -2.581 -U49 C20 C CR6 0 19.611 131.724 -3.471 -U49 C21 C CR16 0 18.750 131.635 -1.206 -U49 C22 C CH2 0 20.094 135.180 0.819 -U49 C23 C CR16 0 20.879 131.995 -2.958 -U49 C24 C CSP 0 19.405 131.631 -4.892 -U49 C25 C CR6 0 20.016 131.911 -0.700 -U49 C26 C CR5 0 19.175 134.243 1.529 -U49 C27 C CR16 0 21.071 132.083 -1.587 -U49 N28 N NSP 0 19.259 131.497 -6.024 -U49 C29 C CH2 0 20.248 132.005 0.791 -U49 N30 N NT 0 19.271 132.834 1.490 -U49 C31 C CR15 0 18.104 134.514 2.324 -U49 C32 C CR15 0 18.249 132.375 2.269 -U49 N33 N NRD5 0 17.526 133.347 2.783 -U49 O39 O O 0 16.526 136.287 0.234 -U49 N54 N NT1 0 19.385 136.294 0.184 -U49 H41 H H 0 17.222 133.869 -2.492 -U49 H61 H H 0 14.306 137.546 -2.357 -U49 H71 H H 0 13.090 132.188 -3.870 -U49 H81 H H 0 12.059 134.444 -3.606 -U49 H101 H H 0 17.669 136.172 -3.784 -U49 H102 H H 0 17.413 137.697 -3.393 -U49 H121 H H 0 12.242 136.667 -3.056 -U49 H131 H H 0 14.912 130.801 -3.745 -U49 H151 H H 0 19.155 137.741 -2.006 -U49 H152 H H 0 19.643 136.436 -2.780 -U49 H171 H H 0 18.731 135.024 -1.246 -U49 H211 H H 0 18.025 131.513 -0.612 -U49 H221 H H 0 20.594 134.687 0.134 -U49 H222 H H 0 20.740 135.539 1.463 -U49 H231 H H 0 21.606 132.118 -3.544 -U49 H271 H H 0 21.933 132.267 -1.253 -U49 H291 H H 0 21.143 132.373 0.954 -U49 H292 H H 0 20.222 131.101 1.173 -U49 H311 H H 0 17.789 135.377 2.534 -U49 H321 H H 0 18.086 131.459 2.415 -U49 H541 H H 0 19.948 136.966 0.085 +U49 C1 C1 C CR66 0 15.270 134.440 -3.136 +U49 C2 C2 C CR6 0 15.253 135.835 -2.724 +U49 C3 C3 C CR66 0 14.091 133.915 -3.742 +U49 C4 C4 C CR16 0 16.396 133.583 -3.035 +U49 N5 N5 N NH0 0 16.408 136.405 -2.060 +U49 C6 C6 C CR16 0 14.103 136.570 -2.848 +U49 C7 C7 C CR16 0 14.088 132.572 -4.185 +U49 C8 C8 C CR16 0 12.950 134.738 -3.877 +U49 C9 C9 C CR6 0 16.344 132.299 -3.483 +U49 C10 C10 C CH2 0 16.926 137.746 -2.383 +U49 C11 C11 C CR5 0 16.997 135.904 -0.935 +U49 C12 C12 C CR16 0 12.953 136.022 -3.447 +U49 C13 C13 C CR16 0 15.179 131.775 -4.051 +U49 O14 O14 O O 0 17.368 131.340 -3.414 +U49 C15 C15 C CH2 0 18.136 137.934 -1.452 +U49 C17 C17 C CH1 0 18.367 136.544 -0.842 +U49 C18 C18 C CR6 0 18.588 131.200 -2.742 +U49 C20 C20 C CR6 0 19.365 130.129 -3.172 +U49 C21 C21 C CR16 0 19.037 131.970 -1.670 +U49 C22 C22 C CH2 0 19.927 135.589 0.951 +U49 C23 C23 C CR16 0 20.599 129.873 -2.567 +U49 C24 C24 C CSP 0 18.907 129.322 -4.264 +U49 C25 C25 C CR6 0 20.256 131.710 -1.056 +U49 C26 C26 C CR5 0 19.353 134.289 1.431 +U49 C27 C27 C CR16 0 21.032 130.662 -1.520 +U49 N28 N28 N NSP 0 18.542 128.678 -5.135 +U49 C29 C29 C CH2 0 20.758 132.568 0.089 +U49 N30 N30 N NH0 0 19.730 132.983 1.050 +U49 C31 C31 C CR15 0 18.354 134.114 2.365 +U49 C32 C32 C CR15 0 18.941 132.140 1.768 +U49 N33 N33 N N20 0 18.103 132.774 2.558 +U49 O39 O39 O O 0 16.530 135.051 -0.192 +U49 N54 N54 N N31 0 18.913 136.567 0.519 +U49 H41 H41 H H 0 17.194 133.916 -2.664 +U49 H61 H61 H H 0 14.085 137.466 -2.556 +U49 H71 H71 H H 0 13.305 132.217 -4.566 +U49 H81 H81 H H 0 12.170 134.384 -4.274 +U49 H101 H101 H H 0 16.248 138.440 -2.215 +U49 H102 H102 H H 0 17.200 137.798 -3.329 +U49 H121 H121 H H 0 12.178 136.552 -3.548 +U49 H131 H131 H H 0 15.152 130.883 -4.348 +U49 H151 H151 H H 0 17.929 138.587 -0.753 +U49 H152 H152 H H 0 18.919 138.219 -1.966 +U49 H171 H171 H H 0 18.975 136.037 -1.437 +U49 H211 H211 H H 0 18.508 132.682 -1.357 +U49 H221 H221 H H 0 20.544 135.427 0.218 +U49 H222 H222 H H 0 20.441 135.982 1.678 +U49 H231 H231 H H 0 21.131 129.158 -2.873 +U49 H271 H271 H H 0 21.864 130.479 -1.113 +U49 H291 H291 H H 0 21.195 133.357 -0.284 +U49 H292 H292 H H 0 21.450 132.074 0.582 +U49 H311 H311 H H 0 17.905 134.802 2.800 +U49 H321 H321 H H 0 18.991 131.191 1.689 +U49 H541 H541 H H 0 18.320 136.701 1.152 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +U49 C1 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]N[5])(C[6a]C[6a]H){1|C<4>,1|O<2>,3|C<3>,3|H<1>} +U49 C2 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(N[5]C[5]2){1|O<1>,2|C<4>,3|C<3>,4|H<1>} +U49 C3 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{1|N<3>,2|C<3>,3|H<1>} +U49 C4 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(H){1|H<1>,1|N<3>,3|C<3>} +U49 N5 N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]HH)(C[5]C[5]O){1|N<3>,3|C<3>,4|H<1>} +U49 C6 C[6a](C[6a]C[6a,6a]N[5])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +U49 C7 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +U49 C8 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +U49 C9 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(OC[6a]){1|H<1>,2|C<3>} +U49 C10 C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(H)2{1|H<1>,1|N<3>,1|O<1>,2|C<3>} +U49 C11 C[5](N[5]C[6a]C[5])(C[5]C[5]HN)(O){2|C<3>,4|H<1>} +U49 C12 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|N<3>,2|C<3>} +U49 C13 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +U49 O14 O(C[6a]C[6a]2)2 +U49 C15 C[5](C[5]C[5]HN)(C[5]N[5]HH)(H)2{1|C<3>,1|O<1>} +U49 C17 C[5](C[5]C[5]HH)(C[5]N[5]O)(NCH)(H){1|C<3>,2|H<1>} +U49 C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC[6a]){1|C<3>,1|C<4>,1|H<1>} +U49 C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN){1|C<3>,2|H<1>} +U49 C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +U49 C22 C(C[5a]C[5a]N[5a])(NC[5]H)(H)2 +U49 C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|O<2>} +U49 C24 C(C[6a]C[6a]2)(N) +U49 C25 C[6a](C[6a]C[6a]H)2(CN[5a]HH){1|C<3>,1|H<1>,1|O<2>} +U49 C26 C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CHHN){1|H<1>} +U49 C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +U49 N28 N(CC[6a]) +U49 C29 C(C[6a]C[6a]2)(N[5a]C[5a]2)(H)2 +U49 N30 N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CC[6a]HH){1|H<1>} +U49 C31 C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +U49 C32 C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +U49 N33 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|C<4>} +U49 O39 O(C[5]C[5]N[5]) +U49 N54 N(C[5]C[5]2H)(CC[5a]HH)(H) +U49 H41 H(C[6a]C[6a,6a]C[6a]) +U49 H61 H(C[6a]C[6a]2) +U49 H71 H(C[6a]C[6a,6a]C[6a]) +U49 H81 H(C[6a]C[6a,6a]C[6a]) +U49 H101 H(C[5]C[5]N[5]H) +U49 H102 H(C[5]C[5]N[5]H) +U49 H121 H(C[6a]C[6a]2) +U49 H131 H(C[6a]C[6a]2) +U49 H151 H(C[5]C[5]2H) +U49 H152 H(C[5]C[5]2H) +U49 H171 H(C[5]C[5]2N) +U49 H211 H(C[6a]C[6a]2) +U49 H221 H(CC[5a]HN) +U49 H222 H(CC[5a]HN) +U49 H231 H(C[6a]C[6a]2) +U49 H271 H(C[6a]C[6a]2) +U49 H291 H(CC[6a]N[5a]H) +U49 H292 H(CC[6a]N[5a]H) +U49 H311 H(C[5a]C[5a]N[5a]) +U49 H321 H(C[5a]N[5a]2) +U49 H541 H(NC[5]C) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -U49 C1 C2 SINGLE y 1.425 0.0132 1.425 0.0132 -U49 C1 C3 SINGLE y 1.423 0.0100 1.423 0.0100 -U49 C1 C4 DOUBLE y 1.417 0.0110 1.417 0.0110 -U49 C2 N5 SINGLE n 1.429 0.0117 1.429 0.0117 -U49 C2 C6 DOUBLE y 1.366 0.0100 1.366 0.0100 -U49 C3 C7 DOUBLE y 1.418 0.0100 1.418 0.0100 -U49 C3 C8 SINGLE y 1.415 0.0105 1.415 0.0105 -U49 C4 C9 SINGLE y 1.362 0.0115 1.362 0.0115 -U49 N5 C10 SINGLE n 1.467 0.0100 1.467 0.0100 -U49 N5 C11 SINGLE n 1.364 0.0183 1.364 0.0183 -U49 C6 C12 SINGLE y 1.409 0.0100 1.409 0.0100 -U49 C7 C13 SINGLE y 1.359 0.0100 1.359 0.0100 -U49 C8 C12 DOUBLE y 1.358 0.0103 1.358 0.0103 -U49 C9 C13 DOUBLE y 1.397 0.0100 1.397 0.0100 -U49 C9 O14 SINGLE n 1.392 0.0100 1.392 0.0100 -U49 C10 C15 SINGLE n 1.514 0.0100 1.514 0.0100 -U49 C11 C17 SINGLE n 1.522 0.0101 1.522 0.0101 -U49 C11 O39 DOUBLE n 1.217 0.0100 1.217 0.0100 -U49 O14 C18 SINGLE n 1.391 0.0127 1.391 0.0127 -U49 C15 C17 SINGLE n 1.532 0.0108 1.532 0.0108 -U49 C17 N54 SINGLE n 1.455 0.0100 1.455 0.0100 -U49 C18 C20 DOUBLE y 1.402 0.0131 1.402 0.0131 -U49 C18 C21 SINGLE y 1.388 0.0123 1.388 0.0123 -U49 C20 C23 SINGLE y 1.392 0.0100 1.392 0.0100 -U49 C20 C24 SINGLE n 1.438 0.0100 1.438 0.0100 -U49 C21 C25 DOUBLE y 1.386 0.0100 1.386 0.0100 -U49 C22 C26 SINGLE n 1.490 0.0100 1.490 0.0100 -U49 C22 N54 SINGLE n 1.463 0.0100 1.463 0.0100 -U49 C23 C27 DOUBLE y 1.383 0.0100 1.383 0.0100 -U49 C24 N28 TRIPLE n 1.149 0.0200 1.149 0.0200 -U49 C25 C27 SINGLE y 1.384 0.0100 1.384 0.0100 -U49 C25 C29 SINGLE n 1.510 0.0100 1.510 0.0100 -U49 C26 N30 SINGLE y 1.416 0.0200 1.416 0.0200 -U49 C26 C31 DOUBLE y 1.361 0.0117 1.361 0.0117 -U49 C29 N30 SINGLE n 1.458 0.0100 1.458 0.0100 -U49 N30 C32 SINGLE y 1.368 0.0147 1.368 0.0147 -U49 C31 N33 SINGLE y 1.379 0.0100 1.379 0.0100 -U49 C32 N33 DOUBLE y 1.314 0.0110 1.314 0.0110 -U49 C4 H41 SINGLE n 1.082 0.0130 0.943 0.0105 -U49 C6 H61 SINGLE n 1.082 0.0130 0.942 0.0182 -U49 C7 H71 SINGLE n 1.082 0.0130 0.941 0.0145 -U49 C8 H81 SINGLE n 1.082 0.0130 0.944 0.0192 -U49 C10 H101 SINGLE n 1.089 0.0100 0.982 0.0134 -U49 C10 H102 SINGLE n 1.089 0.0100 0.982 0.0134 -U49 C12 H121 SINGLE n 1.082 0.0130 0.947 0.0200 -U49 C13 H131 SINGLE n 1.082 0.0130 0.941 0.0131 -U49 C15 H151 SINGLE n 1.089 0.0100 0.981 0.0186 -U49 C15 H152 SINGLE n 1.089 0.0100 0.981 0.0186 -U49 C17 H171 SINGLE n 1.089 0.0100 0.988 0.0200 -U49 C21 H211 SINGLE n 1.082 0.0130 0.945 0.0164 -U49 C22 H221 SINGLE n 1.089 0.0100 0.981 0.0105 -U49 C22 H222 SINGLE n 1.089 0.0100 0.981 0.0105 -U49 C23 H231 SINGLE n 1.082 0.0130 0.942 0.0136 -U49 C27 H271 SINGLE n 1.082 0.0130 0.943 0.0173 -U49 C29 H291 SINGLE n 1.089 0.0100 0.982 0.0178 -U49 C29 H292 SINGLE n 1.089 0.0100 0.982 0.0178 -U49 C31 H311 SINGLE n 1.082 0.0130 0.942 0.0176 -U49 C32 H321 SINGLE n 1.082 0.0130 0.941 0.0173 -U49 N54 H541 SINGLE n 1.036 0.0160 0.882 0.0200 +U49 C1 C2 SINGLE y 1.425 0.0174 1.425 0.0174 +U49 C1 C3 SINGLE y 1.423 0.0107 1.423 0.0107 +U49 C1 C4 DOUBLE y 1.415 0.0100 1.415 0.0100 +U49 C2 N5 SINGLE n 1.432 0.0118 1.432 0.0118 +U49 C2 C6 DOUBLE y 1.366 0.0100 1.366 0.0100 +U49 C3 C7 DOUBLE y 1.414 0.0100 1.414 0.0100 +U49 C3 C8 SINGLE y 1.415 0.0121 1.415 0.0121 +U49 C4 C9 SINGLE y 1.359 0.0119 1.359 0.0119 +U49 N5 C10 SINGLE n 1.467 0.0100 1.467 0.0100 +U49 N5 C11 SINGLE n 1.362 0.0105 1.362 0.0105 +U49 C6 C12 SINGLE y 1.409 0.0100 1.409 0.0100 +U49 C7 C13 SINGLE y 1.359 0.0113 1.359 0.0113 +U49 C8 C12 DOUBLE y 1.358 0.0137 1.358 0.0137 +U49 C9 C13 DOUBLE y 1.399 0.0100 1.399 0.0100 +U49 C9 O14 SINGLE n 1.399 0.0105 1.399 0.0105 +U49 C10 C15 SINGLE n 1.530 0.0181 1.530 0.0181 +U49 C11 C17 SINGLE n 1.526 0.0200 1.526 0.0200 +U49 C11 O39 DOUBLE n 1.223 0.0100 1.223 0.0100 +U49 O14 C18 SINGLE n 1.387 0.0139 1.387 0.0139 +U49 C15 C17 SINGLE n 1.537 0.0125 1.537 0.0125 +U49 C17 N54 SINGLE n 1.450 0.0182 1.450 0.0182 +U49 C18 C20 DOUBLE y 1.390 0.0100 1.390 0.0100 +U49 C18 C21 SINGLE y 1.388 0.0117 1.388 0.0117 +U49 C20 C23 SINGLE y 1.399 0.0100 1.399 0.0100 +U49 C20 C24 SINGLE n 1.433 0.0100 1.433 0.0100 +U49 C21 C25 DOUBLE y 1.387 0.0100 1.387 0.0100 +U49 C22 C26 SINGLE n 1.494 0.0100 1.494 0.0100 +U49 C22 N54 SINGLE n 1.468 0.0100 1.468 0.0100 +U49 C23 C27 DOUBLE y 1.382 0.0101 1.382 0.0101 +U49 C24 N28 TRIPLE n 1.143 0.0104 1.143 0.0104 +U49 C25 C27 SINGLE y 1.384 0.0100 1.384 0.0100 +U49 C25 C29 SINGLE n 1.511 0.0100 1.511 0.0100 +U49 C26 N30 SINGLE y 1.384 0.0200 1.384 0.0200 +U49 C26 C31 DOUBLE y 1.380 0.0200 1.380 0.0200 +U49 C29 N30 SINGLE n 1.460 0.0100 1.460 0.0100 +U49 N30 C32 SINGLE y 1.355 0.0200 1.355 0.0200 +U49 C31 N33 SINGLE y 1.377 0.0100 1.377 0.0100 +U49 C32 N33 DOUBLE y 1.314 0.0100 1.314 0.0100 +U49 C4 H41 SINGLE n 1.085 0.0150 0.944 0.0100 +U49 C6 H61 SINGLE n 1.085 0.0150 0.943 0.0117 +U49 C7 H71 SINGLE n 1.085 0.0150 0.941 0.0145 +U49 C8 H81 SINGLE n 1.085 0.0150 0.944 0.0200 +U49 C10 H101 SINGLE n 1.092 0.0100 0.986 0.0111 +U49 C10 H102 SINGLE n 1.092 0.0100 0.986 0.0111 +U49 C12 H121 SINGLE n 1.085 0.0150 0.945 0.0200 +U49 C13 H131 SINGLE n 1.085 0.0150 0.941 0.0134 +U49 C15 H151 SINGLE n 1.092 0.0100 0.979 0.0187 +U49 C15 H152 SINGLE n 1.092 0.0100 0.979 0.0187 +U49 C17 H171 SINGLE n 1.092 0.0100 0.989 0.0139 +U49 C21 H211 SINGLE n 1.085 0.0150 0.945 0.0144 +U49 C22 H221 SINGLE n 1.092 0.0100 0.973 0.0100 +U49 C22 H222 SINGLE n 1.092 0.0100 0.973 0.0100 +U49 C23 H231 SINGLE n 1.085 0.0150 0.942 0.0131 +U49 C27 H271 SINGLE n 1.085 0.0150 0.944 0.0143 +U49 C29 H291 SINGLE n 1.092 0.0100 0.982 0.0192 +U49 C29 H292 SINGLE n 1.092 0.0100 0.982 0.0192 +U49 C31 H311 SINGLE n 1.085 0.0150 0.929 0.0143 +U49 C32 H321 SINGLE n 1.085 0.0150 0.953 0.0200 +U49 N54 H541 SINGLE n 1.018 0.0520 0.874 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -151,108 +211,109 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -U49 C2 C1 C3 117.859 1.50 -U49 C2 C1 C4 123.380 1.50 -U49 C3 C1 C4 118.761 1.50 -U49 C1 C2 N5 117.954 1.50 -U49 C1 C2 C6 121.456 1.50 -U49 N5 C2 C6 120.590 1.68 -U49 C1 C3 C7 118.619 1.50 -U49 C1 C3 C8 118.853 1.50 -U49 C7 C3 C8 122.527 1.50 -U49 C1 C4 C9 120.106 1.50 -U49 C1 C4 H41 119.448 1.50 -U49 C9 C4 H41 120.445 1.50 -U49 C2 N5 C10 120.490 2.51 -U49 C2 N5 C11 124.439 3.00 -U49 C10 N5 C11 111.258 2.32 -U49 C2 C6 C12 120.599 1.50 -U49 C2 C6 H61 119.737 1.50 -U49 C12 C6 H61 119.664 1.50 -U49 C3 C7 C13 121.221 1.50 -U49 C3 C7 H71 119.419 1.50 -U49 C13 C7 H71 119.360 1.50 -U49 C3 C8 C12 120.981 1.50 -U49 C3 C8 H81 119.396 1.50 -U49 C12 C8 H81 119.624 1.50 -U49 C4 C9 C13 122.044 1.50 -U49 C4 C9 O14 121.259 2.68 -U49 C13 C9 O14 116.697 3.00 -U49 N5 C10 C15 103.104 2.01 -U49 N5 C10 H101 111.256 1.50 -U49 N5 C10 H102 111.256 1.50 -U49 C15 C10 H101 111.145 1.50 -U49 C15 C10 H102 111.145 1.50 -U49 H101 C10 H102 109.052 1.50 -U49 N5 C11 C17 108.067 1.65 -U49 N5 C11 O39 125.893 1.50 -U49 C17 C11 O39 126.040 1.50 -U49 C6 C12 C8 120.250 1.50 -U49 C6 C12 H121 119.849 1.50 -U49 C8 C12 H121 119.901 1.50 -U49 C7 C13 C9 119.248 1.50 -U49 C7 C13 H131 120.242 1.50 -U49 C9 C13 H131 120.510 1.50 -U49 C9 O14 C18 118.469 2.57 -U49 C10 C15 C17 104.443 2.26 -U49 C10 C15 H151 110.805 1.50 -U49 C10 C15 H152 110.805 1.50 -U49 C17 C15 H151 111.538 1.50 -U49 C17 C15 H152 111.538 1.50 -U49 H151 C15 H152 108.877 1.50 -U49 C11 C17 C15 103.632 1.50 -U49 C11 C17 N54 111.491 2.69 -U49 C11 C17 H171 108.081 1.50 -U49 C15 C17 N54 113.888 3.00 -U49 C15 C17 H171 109.017 1.50 -U49 N54 C17 H171 110.514 2.74 -U49 O14 C18 C20 119.702 2.02 -U49 O14 C18 C21 120.411 3.00 -U49 C20 C18 C21 119.886 1.50 -U49 C18 C20 C23 119.525 1.50 -U49 C18 C20 C24 119.914 1.50 -U49 C23 C20 C24 120.561 1.50 -U49 C18 C21 C25 120.501 1.50 -U49 C18 C21 H211 119.740 1.50 -U49 C25 C21 H211 119.759 1.50 -U49 C26 C22 N54 112.622 2.07 -U49 C26 C22 H221 108.975 1.50 -U49 C26 C22 H222 108.975 1.50 -U49 N54 C22 H221 109.040 1.50 -U49 N54 C22 H222 109.040 1.50 -U49 H221 C22 H222 107.966 1.50 -U49 C20 C23 C27 120.163 1.50 -U49 C20 C23 H231 119.799 1.50 -U49 C27 C23 H231 120.038 1.50 -U49 C20 C24 N28 177.968 1.50 -U49 C21 C25 C27 118.857 1.50 -U49 C21 C25 C29 120.563 1.53 -U49 C27 C25 C29 120.580 1.50 -U49 C22 C26 N30 123.469 1.50 -U49 C22 C26 C31 129.001 2.99 -U49 N30 C26 C31 107.530 2.05 -U49 C23 C27 C25 121.067 1.50 -U49 C23 C27 H271 119.447 1.50 -U49 C25 C27 H271 119.486 1.50 -U49 C25 C29 N30 113.138 1.61 -U49 C25 C29 H291 109.049 1.50 -U49 C25 C29 H292 109.049 1.50 -U49 N30 C29 H291 108.856 1.50 -U49 N30 C29 H292 108.856 1.50 -U49 H291 C29 H292 107.959 1.50 -U49 C26 N30 C29 124.795 3.00 -U49 C26 N30 C32 108.641 1.96 -U49 C29 N30 C32 125.852 1.50 -U49 C26 C31 N33 110.592 1.50 -U49 C26 C31 H311 125.213 1.50 -U49 N33 C31 H311 124.195 2.11 -U49 N30 C32 N33 113.063 1.50 -U49 N30 C32 H321 122.850 1.68 -U49 N33 C32 H321 124.087 1.50 -U49 C31 N33 C32 104.800 1.50 -U49 C17 N54 C22 114.793 2.66 -U49 C17 N54 H541 113.764 3.00 -U49 C22 N54 H541 109.185 3.00 +U49 C2 C1 C3 117.753 1.67 +U49 C2 C1 C4 123.467 1.50 +U49 C3 C1 C4 118.780 1.50 +U49 C1 C2 N5 118.041 1.80 +U49 C1 C2 C6 121.630 1.57 +U49 N5 C2 C6 120.329 1.50 +U49 C1 C3 C7 118.654 1.50 +U49 C1 C3 C8 118.883 1.50 +U49 C7 C3 C8 122.463 1.51 +U49 C1 C4 C9 120.062 1.50 +U49 C1 C4 H41 119.491 1.50 +U49 C9 C4 H41 120.447 1.50 +U49 C2 N5 C10 121.025 3.00 +U49 C2 N5 C11 124.969 3.00 +U49 C10 N5 C11 114.006 1.50 +U49 C2 C6 C12 120.496 1.50 +U49 C2 C6 H61 119.536 2.78 +U49 C12 C6 H61 119.968 1.50 +U49 C3 C7 C13 121.250 1.50 +U49 C3 C7 H71 119.398 1.50 +U49 C13 C7 H71 119.350 1.50 +U49 C3 C8 C12 120.973 1.50 +U49 C3 C8 H81 119.398 1.50 +U49 C12 C8 H81 119.634 1.50 +U49 C4 C9 C13 122.146 1.50 +U49 C4 C9 O14 120.244 3.00 +U49 C13 C9 O14 117.609 3.00 +U49 N5 C10 C15 103.703 1.50 +U49 N5 C10 H101 111.231 1.50 +U49 N5 C10 H102 111.231 1.50 +U49 C15 C10 H101 111.122 1.50 +U49 C15 C10 H102 111.122 1.50 +U49 H101 C10 H102 108.858 1.50 +U49 N5 C11 C17 107.697 1.50 +U49 N5 C11 O39 125.566 1.50 +U49 C17 C11 O39 126.738 3.00 +U49 C6 C12 C8 120.260 1.50 +U49 C6 C12 H121 119.908 1.50 +U49 C8 C12 H121 119.831 1.50 +U49 C7 C13 C9 119.110 1.50 +U49 C7 C13 H131 120.262 1.50 +U49 C9 C13 H131 120.628 1.50 +U49 C9 O14 C18 118.073 3.00 +U49 C10 C15 C17 104.595 3.00 +U49 C10 C15 H151 110.780 1.50 +U49 C10 C15 H152 110.780 1.50 +U49 C17 C15 H151 111.046 1.50 +U49 C17 C15 H152 111.046 1.50 +U49 H151 C15 H152 112.419 3.00 +U49 C11 C17 C15 104.076 1.50 +U49 C11 C17 N54 112.742 1.80 +U49 C11 C17 H171 108.122 3.00 +U49 C15 C17 N54 113.448 3.00 +U49 C15 C17 H171 108.905 1.71 +U49 N54 C17 H171 108.171 2.30 +U49 O14 C18 C20 118.957 2.11 +U49 O14 C18 C21 121.243 3.00 +U49 C20 C18 C21 119.800 1.50 +U49 C18 C20 C23 119.584 1.50 +U49 C18 C20 C24 119.634 1.50 +U49 C23 C20 C24 120.782 1.50 +U49 C18 C21 C25 120.244 1.50 +U49 C18 C21 H211 119.747 1.50 +U49 C25 C21 H211 120.017 1.50 +U49 C26 C22 N54 111.916 3.00 +U49 C26 C22 H221 109.019 1.50 +U49 C26 C22 H222 109.019 1.50 +U49 N54 C22 H221 109.064 1.50 +U49 N54 C22 H222 109.064 1.50 +U49 H221 C22 H222 107.914 1.50 +U49 C20 C23 C27 120.089 1.50 +U49 C20 C23 H231 119.752 2.11 +U49 C27 C23 H231 120.160 1.50 +U49 C20 C24 N28 180.000 3.00 +U49 C21 C25 C27 119.469 1.50 +U49 C21 C25 C29 120.298 3.00 +U49 C27 C25 C29 120.233 2.12 +U49 C22 C26 N30 124.095 1.50 +U49 C22 C26 C31 129.808 3.00 +U49 N30 C26 C31 106.097 1.50 +U49 C23 C27 C25 120.808 1.50 +U49 C23 C27 H271 119.579 1.50 +U49 C25 C27 H271 119.613 1.50 +U49 C25 C29 N30 112.961 1.93 +U49 C25 C29 H291 109.083 1.50 +U49 C25 C29 H292 109.083 1.50 +U49 N30 C29 H291 108.720 1.50 +U49 N30 C29 H292 108.720 1.50 +U49 H291 C29 H292 107.993 2.47 +U49 C26 N30 C29 125.763 1.53 +U49 C26 N30 C32 107.612 1.50 +U49 C29 N30 C32 126.625 1.50 +U49 C26 C31 N33 110.150 2.34 +U49 C26 C31 H311 125.045 1.50 +U49 N33 C31 H311 124.805 3.00 +U49 N30 C32 N33 111.189 3.00 +U49 N30 C32 H321 123.960 3.00 +U49 N33 C32 H321 124.851 2.31 +U49 C31 N33 C32 104.952 1.50 +U49 C17 N54 C22 114.789 3.00 +U49 C17 N54 H541 115.412 3.00 +U49 C22 N54 H541 111.099 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -263,42 +324,42 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -U49 const_sp2_sp2_2 C3 C1 C2 N5 180.000 5.0 2 -U49 const_22 C2 C1 C3 C7 180.000 10.0 2 -U49 const_75 C2 C1 C4 C9 180.000 10.0 2 -U49 sp2_sp3_11 O39 C11 C17 N54 -60.000 10.0 6 -U49 sp2_sp2_11 C20 C18 O14 C9 180.000 5.0 2 -U49 sp3_sp3_11 C10 C15 C17 N54 180.000 10.0 3 -U49 sp3_sp3_20 C11 C17 N54 C22 -60.000 10.0 3 -U49 const_44 O14 C18 C20 C24 0.000 10.0 2 -U49 const_79 O14 C18 C21 C25 180.000 10.0 2 -U49 const_47 C24 C20 C23 C27 180.000 10.0 2 -U49 other_tor_1 N28 C24 C20 C18 90.000 10.0 1 -U49 const_58 C18 C21 C25 C29 180.000 10.0 2 -U49 sp2_sp3_14 N30 C26 C22 N54 -90.000 10.0 6 -U49 sp3_sp3_25 C26 C22 N54 C17 180.000 10.0 3 -U49 sp2_sp2_1 C1 C2 N5 C10 180.000 5.0 2 -U49 const_sp2_sp2_5 C1 C2 C6 C12 0.000 5.0 2 -U49 const_49 C20 C23 C27 C25 0.000 10.0 2 -U49 const_55 C29 C25 C27 C23 180.000 10.0 2 -U49 sp2_sp3_20 C21 C25 C29 N30 -90.000 10.0 6 -U49 const_64 C22 C26 N30 C29 0.000 10.0 2 -U49 const_83 C22 C26 C31 N33 180.000 10.0 2 -U49 sp2_sp3_26 C26 N30 C29 C25 -90.000 10.0 6 -U49 const_66 N33 C32 N30 C29 180.000 10.0 2 -U49 const_71 C26 C31 N33 C32 0.000 10.0 2 -U49 const_69 N30 C32 N33 C31 0.000 10.0 2 -U49 const_25 C1 C3 C7 C13 0.000 10.0 2 -U49 const_17 C1 C3 C8 C12 0.000 10.0 2 -U49 const_38 C1 C4 C9 O14 180.000 10.0 2 -U49 sp2_sp2_8 O39 C11 N5 C2 0.000 5.0 2 -U49 sp2_sp3_4 C2 N5 C10 C15 180.000 10.0 6 -U49 const_sp2_sp2_9 C8 C12 C6 C2 0.000 5.0 2 -U49 const_29 C9 C13 C7 C3 0.000 10.0 2 -U49 const_13 C6 C12 C8 C3 0.000 10.0 2 -U49 const_34 C7 C13 C9 O14 180.000 10.0 2 -U49 sp2_sp2_9 C4 C9 O14 C18 180.000 5.0 2 -U49 sp3_sp3_1 N5 C10 C15 C17 -60.000 10.0 3 +U49 const_0 C3 C1 C2 N5 180.000 0.0 1 +U49 const_1 C2 C1 C3 C7 180.000 0.0 1 +U49 const_2 C2 C1 C4 C9 180.000 0.0 1 +U49 sp2_sp3_1 O39 C11 C17 N54 -60.000 20.0 6 +U49 sp2_sp2_1 C20 C18 O14 C9 180.000 5.0 2 +U49 sp3_sp3_1 C10 C15 C17 N54 180.000 10.0 3 +U49 sp3_sp3_2 C11 C17 N54 C22 -60.000 10.0 3 +U49 const_3 O14 C18 C20 C24 0.000 0.0 1 +U49 const_4 O14 C18 C21 C25 180.000 0.0 1 +U49 const_5 C24 C20 C23 C27 180.000 0.0 1 +U49 const_6 C18 C21 C25 C29 180.000 0.0 1 +U49 sp2_sp3_2 N30 C26 C22 N54 -90.000 20.0 6 +U49 sp3_sp3_3 C26 C22 N54 C17 180.000 10.0 3 +U49 sp2_sp2_2 C1 C2 N5 C10 180.000 5.0 2 +U49 const_7 C1 C2 C6 C12 0.000 0.0 1 +U49 const_8 C20 C23 C27 C25 0.000 0.0 1 +U49 const_9 C29 C25 C27 C23 180.000 0.0 1 +U49 sp2_sp3_3 C21 C25 C29 N30 -90.000 20.0 6 +U49 const_10 C22 C26 N30 C29 0.000 0.0 1 +U49 const_11 C22 C26 C31 N33 180.000 0.0 1 +U49 sp2_sp3_4 C26 N30 C29 C25 -90.000 20.0 6 +U49 const_12 N33 C32 N30 C29 180.000 0.0 1 +U49 const_13 C26 C31 N33 C32 0.000 0.0 1 +U49 const_14 N30 C32 N33 C31 0.000 0.0 1 +U49 const_15 C1 C3 C7 C13 0.000 0.0 1 +U49 const_16 C1 C3 C8 C12 0.000 0.0 1 +U49 const_17 C1 C4 C9 O14 180.000 0.0 1 +U49 sp2_sp2_3 O39 C11 N5 C2 0.000 5.0 1 +U49 sp2_sp3_5 C2 N5 C10 C15 180.000 20.0 6 +U49 const_18 C8 C12 C6 C2 0.000 0.0 1 +U49 const_19 C9 C13 C7 C3 0.000 0.0 1 +U49 const_20 C6 C12 C8 C3 0.000 0.0 1 +U49 const_21 C7 C13 C9 O14 180.000 0.0 1 +U49 sp2_sp2_4 C4 C9 O14 C18 180.000 5.0 2 +U49 sp3_sp3_4 N5 C10 C15 C17 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -307,75 +368,122 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -U49 chir_1 C17 N54 C11 C15 negative -U49 chir_2 N54 C17 C22 H541 both +U49 chir_1 C17 N54 C11 C15 negative +U49 chir_2 N54 C17 C22 H541 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -U49 plan-1 C1 0.020 -U49 plan-1 C12 0.020 -U49 plan-1 C13 0.020 -U49 plan-1 C2 0.020 -U49 plan-1 C3 0.020 -U49 plan-1 C4 0.020 -U49 plan-1 C6 0.020 -U49 plan-1 C7 0.020 -U49 plan-1 C8 0.020 -U49 plan-1 C9 0.020 -U49 plan-1 H121 0.020 -U49 plan-1 H131 0.020 -U49 plan-1 H41 0.020 -U49 plan-1 H61 0.020 -U49 plan-1 H71 0.020 -U49 plan-1 H81 0.020 -U49 plan-1 N5 0.020 -U49 plan-1 O14 0.020 -U49 plan-2 C18 0.020 -U49 plan-2 C20 0.020 -U49 plan-2 C21 0.020 -U49 plan-2 C23 0.020 -U49 plan-2 C24 0.020 -U49 plan-2 C25 0.020 -U49 plan-2 C27 0.020 -U49 plan-2 C29 0.020 -U49 plan-2 H211 0.020 -U49 plan-2 H231 0.020 -U49 plan-2 H271 0.020 -U49 plan-2 O14 0.020 -U49 plan-3 C22 0.020 -U49 plan-3 C26 0.020 -U49 plan-3 C29 0.020 -U49 plan-3 C31 0.020 -U49 plan-3 C32 0.020 -U49 plan-3 H311 0.020 -U49 plan-3 H321 0.020 -U49 plan-3 N30 0.020 -U49 plan-3 N33 0.020 -U49 plan-4 C11 0.020 -U49 plan-4 C17 0.020 -U49 plan-4 N5 0.020 -U49 plan-4 O39 0.020 +U49 plan-1 C1 0.020 +U49 plan-1 C12 0.020 +U49 plan-1 C2 0.020 +U49 plan-1 C3 0.020 +U49 plan-1 C4 0.020 +U49 plan-1 C6 0.020 +U49 plan-1 C7 0.020 +U49 plan-1 C8 0.020 +U49 plan-1 H121 0.020 +U49 plan-1 H61 0.020 +U49 plan-1 H81 0.020 +U49 plan-1 N5 0.020 +U49 plan-2 C1 0.020 +U49 plan-2 C13 0.020 +U49 plan-2 C2 0.020 +U49 plan-2 C3 0.020 +U49 plan-2 C4 0.020 +U49 plan-2 C7 0.020 +U49 plan-2 C8 0.020 +U49 plan-2 C9 0.020 +U49 plan-2 H131 0.020 +U49 plan-2 H41 0.020 +U49 plan-2 H71 0.020 +U49 plan-2 O14 0.020 +U49 plan-3 C18 0.020 +U49 plan-3 C20 0.020 +U49 plan-3 C21 0.020 +U49 plan-3 C23 0.020 +U49 plan-3 C24 0.020 +U49 plan-3 C25 0.020 +U49 plan-3 C27 0.020 +U49 plan-3 C29 0.020 +U49 plan-3 H211 0.020 +U49 plan-3 H231 0.020 +U49 plan-3 H271 0.020 +U49 plan-3 O14 0.020 +U49 plan-4 C22 0.020 +U49 plan-4 C26 0.020 +U49 plan-4 C29 0.020 +U49 plan-4 C31 0.020 +U49 plan-4 C32 0.020 +U49 plan-4 H311 0.020 +U49 plan-4 H321 0.020 +U49 plan-4 N30 0.020 +U49 plan-4 N33 0.020 +U49 plan-5 C10 0.020 +U49 plan-5 C11 0.020 +U49 plan-5 C2 0.020 +U49 plan-5 N5 0.020 +U49 plan-6 C11 0.020 +U49 plan-6 C17 0.020 +U49 plan-6 N5 0.020 +U49 plan-6 O39 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +U49 ring-1 C1 YES +U49 ring-1 C2 YES +U49 ring-1 C3 YES +U49 ring-1 C6 YES +U49 ring-1 C8 YES +U49 ring-1 C12 YES +U49 ring-2 C1 YES +U49 ring-2 C3 YES +U49 ring-2 C4 YES +U49 ring-2 C7 YES +U49 ring-2 C9 YES +U49 ring-2 C13 YES +U49 ring-3 N5 NO +U49 ring-3 C10 NO +U49 ring-3 C11 NO +U49 ring-3 C15 NO +U49 ring-3 C17 NO +U49 ring-4 C18 YES +U49 ring-4 C20 YES +U49 ring-4 C21 YES +U49 ring-4 C23 YES +U49 ring-4 C25 YES +U49 ring-4 C27 YES +U49 ring-5 C26 YES +U49 ring-5 N30 YES +U49 ring-5 C31 YES +U49 ring-5 C32 YES +U49 ring-5 N33 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -U49 SMILES ACDLabs 10.04 O=C3N4c6c5cc(Oc1cc(ccc1C#N)Cn2cncc2CNC3CC4)ccc5ccc6 -U49 SMILES_CANONICAL CACTVS 3.341 O=C1[C@H]2CCN1c3cccc4ccc(Oc5cc(Cn6cncc6CN2)ccc5C#N)cc34 -U49 SMILES CACTVS 3.341 O=C1[CH]2CCN1c3cccc4ccc(Oc5cc(Cn6cncc6CN2)ccc5C#N)cc34 -U49 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2ccc3cc2c(c1)N4CCC(C4=O)NCc5cncn5Cc6ccc(c(c6)O3)C#N -U49 SMILES "OpenEye OEToolkits" 1.5.0 c1cc2ccc3cc2c(c1)N4CCC(C4=O)NCc5cncn5Cc6ccc(c(c6)O3)C#N -U49 InChI InChI 1.03 InChI=1S/C26H21N5O2/c27-12-19-5-4-17-10-25(19)33-21-7-6-18-2-1-3-24(22(18)11-21)31-9-8-23(26(31)32)29-14-20-13-28-16-30(20)15-17/h1-7,10-11,13,16,23,29H,8-9,14-15H2/t23-/m1/s1 -U49 InChIKey InChI 1.03 USPFJPDEADLGIG-HSZRJFAPSA-N +U49 SMILES ACDLabs 10.04 "O=C3N4c6c5cc(Oc1cc(ccc1C#N)Cn2cncc2CNC3CC4)ccc5ccc6" +U49 SMILES_CANONICAL CACTVS 3.341 "O=C1[C@H]2CCN1c3cccc4ccc(Oc5cc(Cn6cncc6CN2)ccc5C#N)cc34" +U49 SMILES CACTVS 3.341 "O=C1[CH]2CCN1c3cccc4ccc(Oc5cc(Cn6cncc6CN2)ccc5C#N)cc34" +U49 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2ccc3cc2c(c1)N4CCC(C4=O)NCc5cncn5Cc6ccc(c(c6)O3)C#N" +U49 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2ccc3cc2c(c1)N4CCC(C4=O)NCc5cncn5Cc6ccc(c(c6)O3)C#N" +U49 InChI InChI 1.03 "InChI=1S/C26H21N5O2/c27-12-19-5-4-17-10-25(19)33-21-7-6-18-2-1-3-24(22(18)11-21)31-9-8-23(26(31)32)29-14-20-13-28-16-30(20)15-17/h1-7,10-11,13,16,23,29H,8-9,14-15H2/t23-/m1/s1" +U49 InChIKey InChI 1.03 USPFJPDEADLGIG-HSZRJFAPSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -U49 acedrg 243 "dictionary generator" -U49 acedrg_database 11 "data source" -U49 rdkit 2017.03.2 "Chemoinformatics tool" -U49 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +U49 acedrg 326 "dictionary generator" +U49 acedrg_database 12 "data source" +U49 rdkit 2023.03.3 "Chemoinformatics tool" +U49 servalcat 0.4.120 'optimization tool' diff --git a/u/U64.cif b/u/U64.cif index b78c396f9..3f52d365c 100644 --- a/u/U64.cif +++ b/u/U64.cif @@ -7,149 +7,213 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -U64 U64 6-[(Z)-2-{3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-1-fluoroethenyl]pyridine-3-carbonitrile NON-POLYMER 58 35 . +U64 U64 "6-[(Z)-2-{3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-1-fluoroethenyl]pyridine-3-carbonitrile" NON-POLYMER 58 35 . data_comp_U64 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -U64 C1 C CR6 0 70.982 48.593 6.781 -U64 C7 C C1 0 71.256 48.055 5.443 -U64 C15 C C 0 71.827 46.884 5.153 -U64 F2 F F 0 72.153 46.016 6.162 -U64 C16 C CR6 0 72.157 46.385 3.762 -U64 C20 C CR16 0 73.121 45.398 3.572 -U64 C19 C CR16 0 73.395 44.962 2.282 -U64 C18 C CR6 0 72.702 45.518 1.198 -U64 C25 C CSP 0 72.932 45.117 -0.166 -U64 N5 N NSP 0 73.129 44.770 -1.244 -U64 C17 C CR16 0 71.752 46.502 1.484 -U64 N4 N NRD6 0 71.482 46.925 2.732 -U64 C6 C CR16 0 69.672 48.904 7.157 -U64 C5 C CR6 0 69.381 49.425 8.426 -U64 C8 C CT 0 67.934 49.770 8.850 -U64 C12 C CH3 0 67.824 51.280 9.055 -U64 N1 N NRD6 0 67.003 49.505 7.723 -U64 C11 C CR6 0 66.349 48.344 7.531 -U64 N2 N NH2 0 65.767 48.112 6.358 -U64 S1 S S2 0 66.212 47.108 8.746 -U64 C10 C CT 0 66.681 47.812 10.294 -U64 C14 C CH2 0 68.124 47.839 10.657 -U64 C13 C C 0 65.603 47.746 11.362 -U64 O1 O O 0 65.861 47.039 12.335 -U64 N3 N NT 0 64.374 48.422 11.284 -U64 C21 C CH2 0 63.915 49.237 10.143 -U64 C22 C CH2 0 63.166 50.460 10.625 -U64 O2 O O2 0 62.101 50.126 11.510 -U64 C23 C CH2 0 62.595 49.409 12.637 -U64 C24 C CH2 0 63.277 48.126 12.221 -U64 C9 C CH1 0 67.487 49.095 10.160 -U64 C4 C CR6 0 70.466 49.632 9.285 -U64 F1 F F 0 70.270 50.128 10.529 -U64 C3 C CR16 0 71.766 49.334 8.941 -U64 C2 C CR16 0 72.021 48.819 7.683 -U64 H1 H H 0 71.000 48.603 4.719 -U64 H2 H H 0 73.584 45.029 4.301 -U64 H3 H H 0 74.046 44.296 2.135 -U64 H4 H H 0 71.273 46.889 0.767 -U64 H5 H H 0 68.976 48.752 6.536 -U64 H6 H H 0 68.228 51.740 8.300 -U64 H7 H H 0 68.282 51.540 9.870 -U64 H8 H H 0 66.887 51.533 9.120 -U64 H9 H H 0 65.339 47.361 6.222 -U64 H10 H H 0 65.810 48.713 5.721 -U64 H11 H H 0 68.355 47.797 11.609 -U64 H12 H H 0 68.739 47.362 10.061 -U64 H13 H H 0 64.676 49.528 9.607 -U64 H14 H H 0 63.329 48.699 9.574 -U64 H15 H H 0 62.799 50.936 9.850 -U64 H16 H H 0 63.790 51.062 11.082 -U64 H17 H H 0 61.850 49.200 13.238 -U64 H18 H H 0 63.232 49.971 13.127 -U64 H19 H H 0 63.618 47.673 13.017 -U64 H20 H H 0 62.628 47.536 11.788 -U64 H21 H H 0 67.302 49.734 10.885 -U64 H22 H H 0 72.461 49.483 9.547 -U64 H23 H H 0 72.904 48.614 7.433 +U64 C1 C1 C CR6 0 2.519 1.489 -1.025 +U64 C7 C2 C C1 0 3.961 1.158 -0.976 +U64 C15 C3 C C 0 4.657 -0.001 -0.856 +U64 F2 F1 F F 0 3.970 -1.190 -0.928 +U64 C16 C4 C CR6 0 6.111 -0.211 -0.601 +U64 C20 C5 C CR16 0 6.970 0.826 -0.237 +U64 C19 C6 C CR16 0 8.298 0.550 -0.009 +U64 C18 C7 C CR6 0 8.755 -0.753 -0.131 +U64 C25 C8 C CSP 0 10.133 -1.094 0.099 +U64 N5 N1 N NSP 0 11.229 -1.364 0.282 +U64 C17 C9 C CR16 0 7.834 -1.742 -0.487 +U64 N4 N2 N N20 0 6.548 -1.481 -0.706 +U64 C6 C10 C CR16 0 1.458 0.588 -0.828 +U64 C5 C11 C CR6 0 0.113 0.971 -0.892 +U64 C8 C12 C CT 0 -0.992 -0.088 -0.654 +U64 C12 C13 C CH3 0 -1.863 -0.201 -1.905 +U64 N1 N3 N N20 0 -0.456 -1.500 -0.620 +U64 C11 C14 C CR6 0 -0.974 -2.536 0.046 +U64 N2 N4 N NH2 0 -0.465 -3.744 -0.168 +U64 S1 S1 S S2 0 -2.285 -2.499 1.210 +U64 C10 C15 C CT 0 -2.592 -0.683 1.469 +U64 C14 C16 C CH2 0 -1.333 -0.021 1.990 +U64 C13 C17 C C 0 -3.943 -0.251 2.042 +U64 O1 O1 O O 0 -4.036 -0.226 3.275 +U64 N3 N5 N NH0 0 -4.956 0.187 1.243 +U64 C21 C18 C CH2 0 -5.902 1.228 1.710 +U64 C22 C19 C CH2 0 -7.331 0.786 1.470 +U64 O2 O2 O O2 0 -7.557 0.431 0.102 +U64 C23 C20 C CH2 0 -6.660 -0.579 -0.371 +U64 C24 C21 C CH2 0 -5.206 -0.203 -0.166 +U64 C9 C22 C CH1 0 -1.801 0.290 0.594 +U64 C4 C23 C CR6 0 -0.120 2.323 -1.172 +U64 F1 F2 F F 0 -1.384 2.808 -1.258 +U64 C3 C24 C CR16 0 0.886 3.237 -1.377 +U64 C2 C25 C CR16 0 2.197 2.816 -1.304 +U64 H1 H1 H H 0 4.531 1.903 -1.067 +U64 H2 H2 H H 0 6.657 1.699 -0.158 +U64 H3 H3 H H 0 8.889 1.245 0.230 +U64 H4 H4 H H 0 8.132 -2.633 -0.573 +U64 H5 H5 H H 0 1.670 -0.312 -0.635 +U64 H6 H6 H H 0 -2.334 0.632 -2.059 +U64 H7 H7 H H 0 -2.512 -0.915 -1.795 +U64 H8 H8 H H 0 -1.302 -0.394 -2.673 +U64 H9 H9 H H 0 -0.784 -4.440 0.253 +U64 H10 H10 H H 0 0.194 -3.848 -0.732 +U64 H11 H11 H H 0 -0.519 -0.563 2.071 +U64 H12 H12 H H 0 -1.432 0.683 2.668 +U64 H13 H13 H H 0 -5.774 1.402 2.666 +U64 H14 H14 H H 0 -5.733 2.066 1.227 +U64 H15 H15 H H 0 -7.936 1.516 1.712 +U64 H16 H16 H H 0 -7.536 0.019 2.047 +U64 H17 H17 H H 0 -6.819 -0.720 -1.326 +U64 H18 H18 H H 0 -6.844 -1.424 0.093 +U64 H19 H19 H H 0 -4.641 -0.966 -0.406 +U64 H20 H20 H H 0 -4.973 0.544 -0.760 +U64 H21 H21 H H 0 -2.222 1.175 0.520 +U64 H22 H22 H H 0 0.679 4.132 -1.563 +U64 H23 H23 H H 0 2.887 3.441 -1.444 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +U64 C1 C[6a](C[6a]C[6a]H)2(CCH){1|C<3>,1|C<4>,1|H<1>} +U64 C7 C(C[6a]C[6a]2)(CC[6a]F)(H) +U64 C15 C(C[6a]C[6a]N[6a])(CC[6a]H)(F) +U64 F2 F(CC[6a]C) +U64 C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCF){1|C<3>,2|H<1>} +U64 C20 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<2>,1|C<3>} +U64 C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +U64 C18 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN){1|C<3>,1|H<1>} +U64 C25 C(C[6a]C[6a]2)(N) +U64 N5 N(CC[6a]) +U64 C17 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +U64 N4 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +U64 C6 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]C)(H){1|C<3>,1|F<1>,1|H<1>,1|N<2>,2|C<4>} +U64 C5 C[6a](C[6]C[3,6]N[6]C)(C[6a]C[6a]F)(C[6a]C[6a]H){2|C<4>,2|H<1>,3|C<3>} +U64 C8 C[6](C[3,6]C[3,6]C[3]H)(C[6a]C[6a]2)(N[6]C[6])(CH3){1|F<1>,1|N<3>,1|S<2>,3|C<3>,3|H<1>} +U64 C12 C(C[6]C[3,6]C[6a]N[6])(H)3 +U64 N1 N[6](C[6]C[3,6]C[6a]C)(C[6]S[6]N){1|H<1>,2|C<3>,2|C<4>} +U64 C11 C[6](S[6]C[3,6])(N[6]C[6])(NHH){2|C<3>,3|C<4>} +U64 N2 N(C[6]N[6]S[6])(H)2 +U64 S1 S[6](C[3,6]C[3,6]C[3]C)(C[6]N[6]N){1|C<4>,3|H<1>} +U64 C10 C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(S[6]C[6])(CN[6]O){1|C<3>,1|C<4>,1|N<2>,1|N<3>} +U64 C14 C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]S[6]C)(H)2{1|C<4>,1|N<2>,2|C<3>} +U64 C13 C(C[3,6]C[3,6]C[3]S[6])(N[6]C[6]2)(O) +U64 O1 O(CC[3,6]N[6]) +U64 N3 N[6](C[6]C[6]HH)2(CC[3,6]O){1|O<2>,4|H<1>} +U64 C21 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +U64 C22 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +U64 O2 O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +U64 C23 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +U64 C24 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +U64 C9 C[3,6](C[3,6]C[3]S[6]C)(C[6]C[6a]N[6]C)(C[3]C[3,6]HH)(H){3|C<3>} +U64 C4 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(F){1|C<3>,1|N<2>,2|C<4>,2|H<1>} +U64 F1 F(C[6a]C[6a]2) +U64 C3 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<4>,2|C<3>} +U64 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|H<1>} +U64 H1 H(CC[6a]C) +U64 H2 H(C[6a]C[6a]2) +U64 H3 H(C[6a]C[6a]2) +U64 H4 H(C[6a]C[6a]N[6a]) +U64 H5 H(C[6a]C[6a]2) +U64 H6 H(CC[6]HH) +U64 H7 H(CC[6]HH) +U64 H8 H(CC[6]HH) +U64 H9 H(NC[6]H) +U64 H10 H(NC[6]H) +U64 H11 H(C[3]C[3,6]2H) +U64 H12 H(C[3]C[3,6]2H) +U64 H13 H(C[6]C[6]N[6]H) +U64 H14 H(C[6]C[6]N[6]H) +U64 H15 H(C[6]C[6]O[6]H) +U64 H16 H(C[6]C[6]O[6]H) +U64 H17 H(C[6]C[6]O[6]H) +U64 H18 H(C[6]C[6]O[6]H) +U64 H19 H(C[6]C[6]N[6]H) +U64 H20 H(C[6]C[6]N[6]H) +U64 H21 H(C[3,6]C[3,6]C[3]C[6]) +U64 H22 H(C[6a]C[6a]2) +U64 H23 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -U64 C25 N5 TRIPLE n 1.149 0.0200 1.149 0.0200 -U64 C18 C25 SINGLE n 1.440 0.0102 1.440 0.0102 -U64 C18 C17 DOUBLE y 1.395 0.0100 1.395 0.0100 -U64 C19 C18 SINGLE y 1.399 0.0124 1.399 0.0124 -U64 C17 N4 SINGLE y 1.338 0.0130 1.338 0.0130 -U64 C20 C19 DOUBLE y 1.383 0.0120 1.383 0.0120 -U64 C16 N4 DOUBLE y 1.339 0.0100 1.339 0.0100 -U64 C16 C20 SINGLE y 1.387 0.0100 1.387 0.0100 -U64 C15 C16 SINGLE n 1.499 0.0178 1.499 0.0178 -U64 C7 C15 DOUBLE n 1.329 0.0153 1.329 0.0153 -U64 C15 F2 SINGLE n 1.370 0.0119 1.370 0.0119 -U64 C1 C7 SINGLE n 1.467 0.0108 1.467 0.0108 -U64 C11 N2 SINGLE n 1.323 0.0200 1.323 0.0200 -U64 C1 C6 DOUBLE y 1.394 0.0100 1.394 0.0100 -U64 C1 C2 SINGLE y 1.394 0.0100 1.394 0.0100 -U64 C6 C5 SINGLE y 1.390 0.0100 1.390 0.0100 -U64 N1 C11 DOUBLE n 1.340 0.0200 1.340 0.0200 -U64 C11 S1 SINGLE n 1.753 0.0200 1.753 0.0200 -U64 C8 N1 SINGLE n 1.466 0.0158 1.466 0.0158 -U64 C3 C2 DOUBLE y 1.383 0.0100 1.383 0.0100 -U64 S1 C10 SINGLE n 1.762 0.0200 1.762 0.0200 -U64 C5 C8 SINGLE n 1.533 0.0100 1.533 0.0100 -U64 C5 C4 DOUBLE y 1.388 0.0100 1.388 0.0100 -U64 C8 C12 SINGLE n 1.523 0.0105 1.523 0.0105 -U64 C8 C9 SINGLE n 1.515 0.0124 1.515 0.0124 -U64 C4 C3 SINGLE y 1.374 0.0100 1.374 0.0100 -U64 C4 F1 SINGLE n 1.351 0.0200 1.351 0.0200 -U64 C21 C22 SINGLE n 1.510 0.0111 1.510 0.0111 -U64 N3 C21 SINGLE n 1.467 0.0100 1.467 0.0100 -U64 C10 C9 SINGLE n 1.507 0.0174 1.507 0.0174 -U64 C10 C14 SINGLE n 1.498 0.0180 1.498 0.0180 +U64 C25 N5 TRIPLE n 1.143 0.0104 1.143 0.0104 +U64 C18 C25 SINGLE n 1.438 0.0100 1.438 0.0100 +U64 C18 C17 DOUBLE y 1.399 0.0107 1.399 0.0107 +U64 C19 C18 SINGLE y 1.390 0.0100 1.390 0.0100 +U64 C17 N4 SINGLE y 1.330 0.0100 1.330 0.0100 +U64 C20 C19 DOUBLE y 1.377 0.0100 1.377 0.0100 +U64 C16 N4 DOUBLE y 1.344 0.0100 1.344 0.0100 +U64 C16 C20 SINGLE y 1.388 0.0105 1.388 0.0105 +U64 C15 C16 SINGLE n 1.471 0.0152 1.471 0.0152 +U64 C7 C15 DOUBLE n 1.328 0.0200 1.328 0.0200 +U64 C15 F2 SINGLE n 1.372 0.0200 1.372 0.0200 +U64 C1 C7 SINGLE n 1.467 0.0143 1.467 0.0143 +U64 C11 N2 SINGLE n 1.322 0.0152 1.322 0.0152 +U64 C1 C6 DOUBLE y 1.400 0.0125 1.400 0.0125 +U64 C1 C2 SINGLE y 1.394 0.0103 1.394 0.0103 +U64 C6 C5 SINGLE y 1.391 0.0100 1.391 0.0100 +U64 N1 C11 DOUBLE n 1.322 0.0200 1.322 0.0200 +U64 C11 S1 SINGLE n 1.753 0.0182 1.753 0.0182 +U64 C8 N1 SINGLE n 1.483 0.0162 1.483 0.0162 +U64 C3 C2 DOUBLE y 1.383 0.0100 1.383 0.0100 +U64 S1 C10 SINGLE n 1.857 0.0100 1.857 0.0100 +U64 C5 C8 SINGLE n 1.532 0.0100 1.532 0.0100 +U64 C5 C4 DOUBLE y 1.389 0.0100 1.389 0.0100 +U64 C8 C12 SINGLE n 1.520 0.0100 1.520 0.0100 +U64 C8 C9 SINGLE n 1.515 0.0117 1.515 0.0117 +U64 C4 C3 SINGLE y 1.377 0.0100 1.377 0.0100 +U64 C4 F1 SINGLE n 1.353 0.0200 1.353 0.0200 +U64 C21 C22 SINGLE n 1.511 0.0108 1.511 0.0108 +U64 N3 C21 SINGLE n 1.469 0.0104 1.469 0.0104 +U64 C10 C9 SINGLE n 1.508 0.0197 1.508 0.0197 +U64 C10 C14 SINGLE n 1.497 0.0200 1.497 0.0200 U64 C10 C13 SINGLE n 1.509 0.0148 1.509 0.0148 -U64 C14 C9 SINGLE n 1.486 0.0100 1.486 0.0100 -U64 C22 O2 SINGLE n 1.423 0.0105 1.423 0.0105 -U64 C13 N3 SINGLE n 1.365 0.0198 1.365 0.0198 -U64 N3 C24 SINGLE n 1.467 0.0100 1.467 0.0100 -U64 C13 O1 DOUBLE n 1.229 0.0108 1.229 0.0108 -U64 O2 C23 SINGLE n 1.423 0.0105 1.423 0.0105 -U64 C23 C24 SINGLE n 1.510 0.0111 1.510 0.0111 -U64 C7 H1 SINGLE n 1.082 0.0130 0.945 0.0200 -U64 C20 H2 SINGLE n 1.082 0.0130 0.939 0.0148 -U64 C19 H3 SINGLE n 1.082 0.0130 0.943 0.0178 -U64 C17 H4 SINGLE n 1.082 0.0130 0.945 0.0109 -U64 C6 H5 SINGLE n 1.082 0.0130 0.946 0.0100 -U64 C12 H6 SINGLE n 1.089 0.0100 0.972 0.0163 -U64 C12 H7 SINGLE n 1.089 0.0100 0.972 0.0163 -U64 C12 H8 SINGLE n 1.089 0.0100 0.972 0.0163 -U64 N2 H9 SINGLE n 1.016 0.0100 0.875 0.0200 -U64 N2 H10 SINGLE n 1.016 0.0100 0.875 0.0200 -U64 C14 H11 SINGLE n 1.089 0.0100 0.980 0.0100 -U64 C14 H12 SINGLE n 1.089 0.0100 0.980 0.0100 -U64 C21 H13 SINGLE n 1.089 0.0100 0.978 0.0137 -U64 C21 H14 SINGLE n 1.089 0.0100 0.978 0.0137 -U64 C22 H15 SINGLE n 1.089 0.0100 0.980 0.0155 -U64 C22 H16 SINGLE n 1.089 0.0100 0.980 0.0155 -U64 C23 H17 SINGLE n 1.089 0.0100 0.980 0.0155 -U64 C23 H18 SINGLE n 1.089 0.0100 0.980 0.0155 -U64 C24 H19 SINGLE n 1.089 0.0100 0.978 0.0137 -U64 C24 H20 SINGLE n 1.089 0.0100 0.978 0.0137 -U64 C9 H21 SINGLE n 1.089 0.0100 0.984 0.0174 -U64 C3 H22 SINGLE n 1.082 0.0130 0.934 0.0100 -U64 C2 H23 SINGLE n 1.082 0.0130 0.941 0.0168 +U64 C14 C9 SINGLE n 1.497 0.0160 1.497 0.0160 +U64 C22 O2 SINGLE n 1.423 0.0108 1.423 0.0108 +U64 C13 N3 SINGLE n 1.346 0.0103 1.346 0.0103 +U64 N3 C24 SINGLE n 1.469 0.0104 1.469 0.0104 +U64 C13 O1 DOUBLE n 1.229 0.0152 1.229 0.0152 +U64 O2 C23 SINGLE n 1.423 0.0108 1.423 0.0108 +U64 C23 C24 SINGLE n 1.511 0.0108 1.511 0.0108 +U64 C7 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +U64 C20 H2 SINGLE n 1.085 0.0150 0.933 0.0200 +U64 C19 H3 SINGLE n 1.085 0.0150 0.943 0.0163 +U64 C17 H4 SINGLE n 1.085 0.0150 0.944 0.0108 +U64 C6 H5 SINGLE n 1.085 0.0150 0.946 0.0103 +U64 C12 H6 SINGLE n 1.092 0.0100 0.970 0.0148 +U64 C12 H7 SINGLE n 1.092 0.0100 0.970 0.0148 +U64 C12 H8 SINGLE n 1.092 0.0100 0.970 0.0148 +U64 N2 H9 SINGLE n 1.013 0.0120 0.873 0.0200 +U64 N2 H10 SINGLE n 1.013 0.0120 0.873 0.0200 +U64 C14 H11 SINGLE n 1.092 0.0100 0.982 0.0102 +U64 C14 H12 SINGLE n 1.092 0.0100 0.982 0.0102 +U64 C21 H13 SINGLE n 1.092 0.0100 0.981 0.0159 +U64 C21 H14 SINGLE n 1.092 0.0100 0.981 0.0159 +U64 C22 H15 SINGLE n 1.092 0.0100 0.979 0.0170 +U64 C22 H16 SINGLE n 1.092 0.0100 0.979 0.0170 +U64 C23 H17 SINGLE n 1.092 0.0100 0.979 0.0170 +U64 C23 H18 SINGLE n 1.092 0.0100 0.979 0.0170 +U64 C24 H19 SINGLE n 1.092 0.0100 0.981 0.0159 +U64 C24 H20 SINGLE n 1.092 0.0100 0.981 0.0159 +U64 C9 H21 SINGLE n 1.092 0.0100 0.985 0.0189 +U64 C3 H22 SINGLE n 1.085 0.0150 0.937 0.0104 +U64 C2 H23 SINGLE n 1.085 0.0150 0.942 0.0169 loop_ _chem_comp_angle.comp_id @@ -158,116 +222,116 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -U64 C7 C1 C6 120.391 2.30 -U64 C7 C1 C2 120.391 2.30 -U64 C6 C1 C2 119.218 1.50 -U64 C15 C7 C1 125.855 3.00 -U64 C15 C7 H1 117.572 2.00 -U64 C1 C7 H1 116.573 1.50 -U64 C16 C15 C7 124.451 3.00 -U64 C16 C15 F2 113.784 2.22 -U64 C7 C15 F2 121.765 3.00 -U64 N4 C16 C20 122.142 1.50 -U64 N4 C16 C15 117.594 1.50 -U64 C20 C16 C15 120.264 1.50 -U64 C19 C20 C16 119.095 1.50 -U64 C19 C20 H2 120.327 1.50 -U64 C16 C20 H2 120.578 1.50 -U64 C18 C19 C20 119.963 1.50 -U64 C18 C19 H3 119.964 1.50 -U64 C20 C19 H3 120.073 1.50 -U64 C25 C18 C17 119.381 3.00 -U64 C25 C18 C19 122.779 1.50 -U64 C17 C18 C19 117.839 1.50 -U64 N5 C25 C18 177.968 1.50 -U64 C18 C17 N4 123.219 1.50 -U64 C18 C17 H4 118.465 1.50 -U64 N4 C17 H4 118.316 1.50 -U64 C17 N4 C16 117.742 1.50 -U64 C1 C6 C5 120.018 1.53 -U64 C1 C6 H5 120.059 1.50 -U64 C5 C6 H5 119.923 1.50 -U64 C6 C5 C8 121.324 1.50 -U64 C6 C5 C4 117.351 1.50 -U64 C8 C5 C4 121.324 1.50 -U64 N1 C8 C5 110.460 2.74 -U64 N1 C8 C12 109.088 1.95 -U64 N1 C8 C9 109.471 3.00 -U64 C5 C8 C12 111.270 1.62 -U64 C5 C8 C9 112.986 3.00 -U64 C12 C8 C9 112.151 3.00 -U64 C8 C12 H6 109.467 1.50 -U64 C8 C12 H7 109.467 1.50 -U64 C8 C12 H8 109.467 1.50 -U64 H6 C12 H7 109.362 1.50 -U64 H6 C12 H8 109.362 1.50 -U64 H7 C12 H8 109.362 1.50 -U64 C11 N1 C8 118.328 2.71 -U64 N2 C11 N1 118.666 1.93 -U64 N2 C11 S1 114.807 3.00 -U64 N1 C11 S1 126.527 2.33 -U64 C11 N2 H9 119.889 1.50 -U64 C11 N2 H10 119.889 1.50 -U64 H9 N2 H10 120.221 2.14 -U64 C11 S1 C10 120.000 3.00 -U64 S1 C10 C9 109.471 3.00 -U64 S1 C10 C14 109.471 3.00 -U64 S1 C10 C13 109.471 3.00 -U64 C9 C10 C14 59.784 1.50 -U64 C9 C10 C13 118.623 1.91 -U64 C14 C10 C13 119.565 1.51 -U64 C10 C14 C9 60.374 1.50 -U64 C10 C14 H11 116.830 2.57 -U64 C10 C14 H12 116.830 2.57 -U64 C9 C14 H11 117.125 1.50 -U64 C9 C14 H12 117.125 1.50 -U64 H11 C14 H12 114.588 1.50 -U64 C10 C13 N3 118.143 3.00 -U64 C10 C13 O1 121.424 2.52 -U64 N3 C13 O1 120.434 1.94 -U64 C21 N3 C13 120.502 3.00 -U64 C21 N3 C24 112.431 1.50 -U64 C13 N3 C24 120.502 3.00 -U64 C22 C21 N3 109.644 1.50 -U64 C22 C21 H13 109.668 1.50 -U64 C22 C21 H14 109.668 1.50 -U64 N3 C21 H13 109.562 1.50 -U64 N3 C21 H14 109.562 1.50 -U64 H13 C21 H14 108.316 1.50 -U64 C21 C22 O2 111.652 1.50 -U64 C21 C22 H15 109.301 1.50 -U64 C21 C22 H16 109.301 1.50 -U64 O2 C22 H15 109.195 1.50 -U64 O2 C22 H16 109.195 1.50 -U64 H15 C22 H16 108.175 1.50 -U64 C22 O2 C23 109.829 1.50 -U64 O2 C23 C24 111.652 1.50 -U64 O2 C23 H17 109.195 1.50 -U64 O2 C23 H18 109.195 1.50 -U64 C24 C23 H17 109.301 1.50 -U64 C24 C23 H18 109.301 1.50 -U64 H17 C23 H18 108.175 1.50 -U64 N3 C24 C23 109.644 1.50 -U64 N3 C24 H19 109.562 1.50 -U64 N3 C24 H20 109.562 1.50 -U64 C23 C24 H19 109.668 1.50 -U64 C23 C24 H20 109.668 1.50 -U64 H19 C24 H20 108.316 1.50 -U64 C8 C9 C10 119.493 2.89 -U64 C8 C9 C14 120.147 3.00 -U64 C8 C9 H21 115.365 1.50 -U64 C10 C9 C14 59.784 1.50 -U64 C10 C9 H21 116.347 2.06 -U64 C14 C9 H21 114.306 1.72 -U64 C5 C4 C3 122.991 1.50 -U64 C5 C4 F1 119.173 1.50 -U64 C3 C4 F1 117.835 1.50 -U64 C2 C3 C4 118.900 1.50 -U64 C2 C3 H22 120.800 1.50 -U64 C4 C3 H22 120.301 1.50 -U64 C1 C2 C3 121.522 1.50 -U64 C1 C2 H23 119.181 1.50 -U64 C3 C2 H23 119.297 1.50 +U64 C7 C1 C6 120.869 3.00 +U64 C7 C1 C2 120.869 3.00 +U64 C6 C1 C2 118.262 1.50 +U64 C15 C7 C1 125.921 3.00 +U64 C15 C7 H1 117.559 3.00 +U64 C1 C7 H1 116.520 2.04 +U64 C16 C15 C7 126.309 3.00 +U64 C16 C15 F2 115.678 3.00 +U64 C7 C15 F2 118.013 3.00 +U64 N4 C16 C20 122.028 1.50 +U64 N4 C16 C15 117.627 1.85 +U64 C20 C16 C15 120.345 2.52 +U64 C19 C20 C16 118.872 1.50 +U64 C19 C20 H2 120.488 1.50 +U64 C16 C20 H2 120.640 1.50 +U64 C18 C19 C20 119.923 1.50 +U64 C18 C19 H3 120.314 1.50 +U64 C20 C19 H3 119.763 1.50 +U64 C25 C18 C17 119.916 1.50 +U64 C25 C18 C19 121.238 1.50 +U64 C17 C18 C19 118.846 1.50 +U64 N5 C25 C18 180.000 3.00 +U64 C18 C17 N4 122.733 1.50 +U64 C18 C17 H4 118.971 1.50 +U64 N4 C17 H4 118.296 1.50 +U64 C17 N4 C16 117.598 1.50 +U64 C1 C6 C5 120.337 3.00 +U64 C1 C6 H5 119.677 1.50 +U64 C5 C6 H5 119.987 1.50 +U64 C6 C5 C8 121.202 3.00 +U64 C6 C5 C4 117.596 1.50 +U64 C8 C5 C4 121.202 3.00 +U64 N1 C8 C5 110.843 3.00 +U64 N1 C8 C12 108.799 3.00 +U64 N1 C8 C9 109.471 3.00 +U64 C5 C8 C12 109.610 2.89 +U64 C5 C8 C9 111.503 3.00 +U64 C12 C8 C9 111.868 3.00 +U64 C8 C12 H6 109.454 1.50 +U64 C8 C12 H7 109.454 1.50 +U64 C8 C12 H8 109.454 1.50 +U64 H6 C12 H7 109.357 1.77 +U64 H6 C12 H8 109.357 1.77 +U64 H7 C12 H8 109.357 1.77 +U64 C11 N1 C8 118.677 3.00 +U64 N2 C11 N1 118.322 3.00 +U64 N2 C11 S1 113.241 3.00 +U64 N1 C11 S1 128.437 1.50 +U64 C11 N2 H9 119.752 2.84 +U64 C11 N2 H10 119.752 2.84 +U64 H9 N2 H10 120.495 3.00 +U64 C11 S1 C10 102.240 2.57 +U64 S1 C10 C9 109.471 3.00 +U64 S1 C10 C14 109.471 3.00 +U64 S1 C10 C13 118.826 3.00 +U64 C9 C10 C14 59.879 1.50 +U64 C9 C10 C13 118.514 3.00 +U64 C14 C10 C13 117.643 3.00 +U64 C10 C14 C9 60.159 1.50 +U64 C10 C14 H11 117.705 1.50 +U64 C10 C14 H12 117.705 1.50 +U64 C9 C14 H11 117.355 1.50 +U64 C9 C14 H12 117.355 1.50 +U64 H11 C14 H12 114.811 1.50 +U64 C10 C13 N3 117.708 1.50 +U64 C10 C13 O1 121.659 3.00 +U64 N3 C13 O1 120.634 1.71 +U64 C21 N3 C13 123.468 3.00 +U64 C21 N3 C24 113.065 1.60 +U64 C13 N3 C24 123.468 3.00 +U64 C22 C21 N3 109.730 1.50 +U64 C22 C21 H13 109.683 1.50 +U64 C22 C21 H14 109.683 1.50 +U64 N3 C21 H13 109.503 1.50 +U64 N3 C21 H14 109.503 1.50 +U64 H13 C21 H14 108.330 1.71 +U64 C21 C22 O2 111.608 1.50 +U64 C21 C22 H15 109.319 1.50 +U64 C21 C22 H16 109.319 1.50 +U64 O2 C22 H15 109.192 1.50 +U64 O2 C22 H16 109.192 1.50 +U64 H15 C22 H16 108.237 1.54 +U64 C22 O2 C23 109.840 1.50 +U64 O2 C23 C24 111.608 1.50 +U64 O2 C23 H17 109.192 1.50 +U64 O2 C23 H18 109.192 1.50 +U64 C24 C23 H17 109.319 1.50 +U64 C24 C23 H18 109.319 1.50 +U64 H17 C23 H18 108.237 1.54 +U64 N3 C24 C23 109.730 1.50 +U64 N3 C24 H19 109.503 1.50 +U64 N3 C24 H20 109.503 1.50 +U64 C23 C24 H19 109.683 1.50 +U64 C23 C24 H20 109.683 1.50 +U64 H19 C24 H20 108.330 1.71 +U64 C8 C9 C10 119.513 3.00 +U64 C8 C9 C14 120.217 3.00 +U64 C8 C9 H21 115.088 3.00 +U64 C10 C9 C14 59.879 1.50 +U64 C10 C9 H21 116.273 3.00 +U64 C14 C9 H21 114.949 3.00 +U64 C5 C4 C3 123.281 1.50 +U64 C5 C4 F1 118.917 1.50 +U64 C3 C4 F1 117.802 1.50 +U64 C2 C3 C4 119.013 1.50 +U64 C2 C3 H22 120.827 1.50 +U64 C4 C3 H22 120.159 1.50 +U64 C1 C2 C3 121.510 1.50 +U64 C1 C2 H23 119.199 1.50 +U64 C3 C2 H23 119.291 1.50 loop_ _chem_comp_tor.comp_id @@ -279,41 +343,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -U64 sp2_sp2_13 C6 C1 C7 C15 180.000 5.0 2 -U64 const_21 C4 C5 C6 C1 0.000 10.0 2 -U64 sp2_sp3_10 C6 C5 C8 N1 150.000 10.0 6 -U64 const_sp2_sp2_5 N4 C17 C18 C19 0.000 5.0 2 -U64 const_25 C3 C4 C5 C6 0.000 10.0 2 -U64 sp2_sp3_13 C4 C5 C8 N1 -30.000 10.0 6 -U64 const_29 C2 C3 C4 C5 0.000 10.0 2 -U64 sp3_sp3_48 H6 C12 C8 C9 60.000 10.0 3 -U64 sp2_sp3_3 C11 N1 C8 C12 -120.000 10.0 6 -U64 sp3_sp3_63 C12 C8 C9 H21 180.000 10.0 3 -U64 sp2_sp2_2 N2 C11 N1 C8 180.000 5.0 2 -U64 sp2_sp2_19 S1 C11 N2 H9 0.000 5.0 2 -U64 sp2_sp2_4 N2 C11 S1 C10 180.000 5.0 2 -U64 sp3_sp3_3 C13 C10 S1 C11 180.000 10.0 3 -U64 sp2_sp2_13 C6 C1 C7 C15 180.000 5.0 2 -U64 sp2_sp3_16 N3 C13 C10 S1 0.000 10.0 6 -U64 sp2_sp2_21 C10 C13 N3 C21 180.000 5.0 2 -U64 sp3_sp3_11 C13 C10 C9 C14 -60.000 10.0 3 -U64 sp3_sp3_15 C10 C14 C9 H21 180.000 10.0 3 -U64 sp2_sp3_23 C21 N3 C24 H19 120.000 10.0 6 -U64 sp2_sp3_9 C13 N3 C21 H14 60.000 10.0 6 -U64 sp2_sp3_25 C11 N1 C8 C12 180.000 10.0 6 -U64 sp3_sp3_24 N3 C21 C22 H16 180.000 10.0 3 -U64 sp3_sp3_33 H16 C22 O2 C23 180.000 10.0 3 -U64 sp3_sp3_36 H18 C23 O2 C22 60.000 10.0 3 -U64 sp3_sp3_39 O2 C23 C24 H20 -60.000 10.0 3 -U64 sp2_sp2_8 F2 C15 C16 N4 180.000 5.0 2 -U64 const_32 H22 C3 C4 F1 0.000 10.0 2 -U64 const_35 H23 C2 C3 C4 180.000 10.0 2 -U64 const_sp2_sp2_4 H4 C17 N4 C16 180.000 5.0 2 -U64 sp2_sp2_5 C7 C15 C16 C20 180.000 5.0 2 -U64 const_15 H3 C19 C20 C16 180.000 10.0 2 -U64 const_13 C18 C19 C20 C16 0.000 10.0 2 -U64 const_sp2_sp2_8 H4 C17 C18 C25 0.000 5.0 2 -U64 const_37 N4 C16 C20 C19 0.000 10.0 2 +U64 sp2_sp2_1 C6 C1 C7 C15 180.000 5.0 2 +U64 const_0 C7 C1 C6 C5 180.000 0.0 1 +U64 const_1 C7 C1 C2 C3 180.000 0.0 1 +U64 const_2 C18 C17 N4 C16 0.000 0.0 1 +U64 const_3 C8 C5 C6 C1 180.000 0.0 1 +U64 sp2_sp3_1 C6 C5 C8 C12 -90.000 20.0 6 +U64 const_4 F1 C4 C5 C6 180.000 0.0 1 +U64 sp3_sp3_1 H6 C12 C8 N1 180.000 10.0 3 +U64 sp2_sp3_2 C11 N1 C8 C12 -120.000 20.0 6 +U64 sp3_sp3_2 C12 C8 C9 C10 -60.000 10.0 3 +U64 sp2_sp2_2 N2 C11 N1 C8 180.000 5.0 1 +U64 sp2_sp2_3 N1 C11 N2 H9 180.000 5.0 2 +U64 sp2_sp2_4 N2 C11 S1 C10 180.000 5.0 1 +U64 sp2_sp3_3 C13 C10 S1 C11 180.000 20.0 3 +U64 sp2_sp2_5 F2 C15 C7 C1 0.000 5.0 2 +U64 sp3_sp3_3 C13 C10 C14 H11 60.000 10.0 3 +U64 sp2_sp3_4 O1 C13 C10 C9 -60.000 20.0 6 +U64 sp3_sp3_4 C13 C10 C9 C8 180.000 10.0 3 +U64 sp3_sp3_5 C10 C14 C9 C8 -60.000 10.0 3 +U64 sp2_sp2_6 O1 C13 N3 C24 180.000 5.0 2 +U64 sp2_sp3_5 C13 N3 C21 C22 180.000 20.0 6 +U64 sp2_sp3_6 C13 N3 C24 H19 -60.000 20.0 6 +U64 sp3_sp3_6 N3 C21 C22 O2 -60.000 10.0 3 +U64 sp3_sp3_7 C21 C22 O2 C23 60.000 10.0 3 +U64 sp3_sp3_8 C24 C23 O2 C22 -60.000 10.0 3 +U64 sp3_sp3_9 O2 C23 C24 N3 60.000 10.0 3 +U64 sp2_sp2_7 C7 C15 C16 N4 0.000 5.0 2 +U64 const_5 C2 C3 C4 F1 180.000 0.0 1 +U64 const_6 C1 C2 C3 C4 0.000 0.0 1 +U64 const_7 C15 C16 N4 C17 180.000 0.0 1 +U64 const_8 C15 C16 C20 C19 180.000 0.0 1 +U64 const_9 C18 C19 C20 C16 0.000 0.0 1 +U64 const_10 C25 C18 C19 C20 180.000 0.0 1 +U64 const_11 N4 C17 C18 C25 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -323,27 +386,27 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -U64 chir_1 C8 N1 C5 C9 positive -U64 chir_2 C10 S1 C13 C9 positive -U64 chir_3 C9 C10 C8 C14 positive +U64 chir_1 C8 N1 C5 C9 positive +U64 chir_2 C10 S1 C13 C9 positive +U64 chir_3 C9 C10 C8 C14 positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -U64 plan-1 C1 0.020 -U64 plan-1 C2 0.020 -U64 plan-1 C3 0.020 -U64 plan-1 C4 0.020 -U64 plan-1 C5 0.020 -U64 plan-1 C6 0.020 -U64 plan-1 C7 0.020 -U64 plan-1 C8 0.020 -U64 plan-1 F1 0.020 +U64 plan-1 C1 0.020 +U64 plan-1 C2 0.020 +U64 plan-1 C3 0.020 +U64 plan-1 C4 0.020 +U64 plan-1 C5 0.020 +U64 plan-1 C6 0.020 +U64 plan-1 C7 0.020 +U64 plan-1 C8 0.020 +U64 plan-1 F1 0.020 U64 plan-1 H22 0.020 U64 plan-1 H23 0.020 -U64 plan-1 H5 0.020 +U64 plan-1 H5 0.020 U64 plan-2 C15 0.020 U64 plan-2 C16 0.020 U64 plan-2 C17 0.020 @@ -351,30 +414,67 @@ U64 plan-2 C18 0.020 U64 plan-2 C19 0.020 U64 plan-2 C20 0.020 U64 plan-2 C25 0.020 -U64 plan-2 H2 0.020 -U64 plan-2 H3 0.020 -U64 plan-2 H4 0.020 -U64 plan-2 N4 0.020 -U64 plan-3 C1 0.020 +U64 plan-2 H2 0.020 +U64 plan-2 H3 0.020 +U64 plan-2 H4 0.020 +U64 plan-2 N4 0.020 +U64 plan-3 C1 0.020 U64 plan-3 C15 0.020 -U64 plan-3 C7 0.020 -U64 plan-3 H1 0.020 +U64 plan-3 C7 0.020 +U64 plan-3 H1 0.020 U64 plan-4 C15 0.020 U64 plan-4 C16 0.020 -U64 plan-4 C7 0.020 -U64 plan-4 F2 0.020 +U64 plan-4 C7 0.020 +U64 plan-4 F2 0.020 U64 plan-5 C11 0.020 -U64 plan-5 N1 0.020 -U64 plan-5 N2 0.020 -U64 plan-5 S1 0.020 +U64 plan-5 N1 0.020 +U64 plan-5 N2 0.020 +U64 plan-5 S1 0.020 U64 plan-6 C11 0.020 U64 plan-6 H10 0.020 -U64 plan-6 H9 0.020 -U64 plan-6 N2 0.020 +U64 plan-6 H9 0.020 +U64 plan-6 N2 0.020 U64 plan-7 C10 0.020 U64 plan-7 C13 0.020 -U64 plan-7 N3 0.020 -U64 plan-7 O1 0.020 +U64 plan-7 N3 0.020 +U64 plan-7 O1 0.020 +U64 plan-8 C13 0.020 +U64 plan-8 C21 0.020 +U64 plan-8 C24 0.020 +U64 plan-8 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +U64 ring-1 C1 YES +U64 ring-1 C6 YES +U64 ring-1 C5 YES +U64 ring-1 C4 YES +U64 ring-1 C3 YES +U64 ring-1 C2 YES +U64 ring-2 C16 YES +U64 ring-2 C20 YES +U64 ring-2 C19 YES +U64 ring-2 C18 YES +U64 ring-2 C17 YES +U64 ring-2 N4 YES +U64 ring-3 C8 NO +U64 ring-3 N1 NO +U64 ring-3 C11 NO +U64 ring-3 S1 NO +U64 ring-3 C10 NO +U64 ring-3 C9 NO +U64 ring-4 C10 NO +U64 ring-4 C14 NO +U64 ring-4 C9 NO +U64 ring-5 N3 NO +U64 ring-5 C21 NO +U64 ring-5 C22 NO +U64 ring-5 O2 NO +U64 ring-5 C23 NO +U64 ring-5 C24 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -382,20 +482,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -U64 SMILES ACDLabs 12.01 c4(cc(C1(C)C2C(SC(=N1)N)(C2)C(=O)N3CCOCC3)c(F)cc4)[C@H]=C(F)c5ccc(cn5)C#N -U64 InChI InChI 1.03 InChI=1S/C25H23F2N5O2S/c1-24(21-12-25(21,35-23(29)31-24)22(33)32-6-8-34-9-7-32)17-10-15(2-4-18(17)26)11-19(27)20-5-3-16(13-28)14-30-20/h2-5,10-11,14,21H,6-9,12H2,1H3,(H2,29,31)/b19-11-/t21-,24+,25-/m0/s1 -U64 InChIKey InChI 1.03 VZHFJCNPAIRJSA-MYMUPAQMSA-N -U64 SMILES_CANONICAL CACTVS 3.385 C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N3CCOCC3)c4cc(ccc4F)\C=C(/F)c5ccc(cn5)C#N -U64 SMILES CACTVS 3.385 C[C]1(N=C(N)S[C]2(C[CH]12)C(=O)N3CCOCC3)c4cc(ccc4F)C=C(F)c5ccc(cn5)C#N -U64 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@]1([C@@H]2C[C@@]2(SC(=N1)N)C(=O)N3CCOCC3)c4cc(ccc4F)/C=C(/c5ccc(cn5)C#N)\F -U64 SMILES "OpenEye OEToolkits" 2.0.7 CC1(C2CC2(SC(=N1)N)C(=O)N3CCOCC3)c4cc(ccc4F)C=C(c5ccc(cn5)C#N)F +U64 SMILES ACDLabs 12.01 "c4(cc(C1(C)C2C(SC(=N1)N)(C2)C(=O)N3CCOCC3)c(F)cc4)[C@H]=C(F)c5ccc(cn5)C#N" +U64 InChI InChI 1.03 "InChI=1S/C25H23F2N5O2S/c1-24(21-12-25(21,35-23(29)31-24)22(33)32-6-8-34-9-7-32)17-10-15(2-4-18(17)26)11-19(27)20-5-3-16(13-28)14-30-20/h2-5,10-11,14,21H,6-9,12H2,1H3,(H2,29,31)/b19-11-/t21-,24+,25-/m0/s1" +U64 InChIKey InChI 1.03 VZHFJCNPAIRJSA-MYMUPAQMSA-N +U64 SMILES_CANONICAL CACTVS 3.385 "C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N3CCOCC3)c4cc(ccc4F)\C=C(/F)c5ccc(cn5)C#N" +U64 SMILES CACTVS 3.385 "C[C]1(N=C(N)S[C]2(C[CH]12)C(=O)N3CCOCC3)c4cc(ccc4F)C=C(F)c5ccc(cn5)C#N" +U64 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@]1([C@@H]2C[C@@]2(SC(=N1)N)C(=O)N3CCOCC3)c4cc(ccc4F)/C=C(/c5ccc(cn5)C#N)\F" +U64 SMILES "OpenEye OEToolkits" 2.0.7 "CC1(C2CC2(SC(=N1)N)C(=O)N3CCOCC3)c4cc(ccc4F)C=C(c5ccc(cn5)C#N)F" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -U64 acedrg 243 "dictionary generator" -U64 acedrg_database 11 "data source" -U64 rdkit 2017.03.2 "Chemoinformatics tool" -U64 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +U64 acedrg 326 "dictionary generator" +U64 acedrg_database 12 "data source" +U64 rdkit 2023.03.3 "Chemoinformatics tool" +U64 servalcat 0.4.120 'optimization tool' diff --git a/u/U66.cif b/u/U66.cif index 76bdb576d..19cf0b45f 100644 --- a/u/U66.cif +++ b/u/U66.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,156 +7,224 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -U66 U66 "(20S)-19,20,22,23-TETRAHYDRO-19-OXO-5H,21H-18,20-ETHANO-12,14-ETHENO-6,10-METHENOBENZ[D]IMIDAZO[4,3-L][1,6,9,13]OXATRIAZACYCLONOADECOSINE-9-CARBONITRILE" NON-POLYMER 61 34 . -# +U66 U66 "(20S)-19,20,22,23-TETRAHYDRO-19-OXO-5H,21H-18,20-ETHANO-12,14-ETHENO-6,10-METHENOBENZ[D]IMIDAZO[4,3-L][1,6,9,13]OXATRIAZACYCLONOADECOSINE-9-CARBONITRILE" NON-POLYMER 61 34 . + data_comp_U66 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -U66 C C CR66 0 15.576 134.742 -3.521 -U66 C1 C CR6 0 15.883 136.137 -3.690 -U66 C2 C CR66 0 14.270 134.304 -3.906 -U66 C3 C CR16 0 16.487 133.783 -2.990 -U66 N N NR5 0 17.174 136.635 -3.326 -U66 C4 C CR16 0 14.960 137.008 -4.200 -U66 C5 C CR16 0 13.940 132.932 -3.750 -U66 C6 C CR16 0 13.345 135.243 -4.431 -U66 C7 C CR6 0 16.128 132.464 -2.871 -U66 C8 C CR5 0 17.422 137.419 -2.237 -U66 C9 C CH2 0 18.361 136.374 -4.146 -U66 C10 C CR16 0 13.677 136.555 -4.575 -U66 C11 C CR16 0 14.837 132.041 -3.245 -U66 O O O2 0 16.910 131.454 -2.371 -U66 C12 C CH1 0 18.911 137.731 -2.181 -U66 O13 O O 0 16.587 137.806 -1.440 -U66 C14 C CH2 0 19.511 137.017 -3.398 -U66 C15 C CH1 0 18.377 131.335 -2.279 -U66 N16 N NT1 0 19.520 137.372 -0.906 -U66 C17 C CH1 0 19.065 131.784 -3.572 -U66 C18 C CH2 0 18.878 132.146 -1.061 -U66 C19 C CH2 0 19.372 136.002 -0.388 -U66 C20 C CH2 0 20.583 131.616 -3.435 -U66 C21 C CSP 0 18.579 130.989 -4.714 -U66 C22 C CR6 0 20.362 132.416 -1.059 -U66 C23 C CH2 0 20.088 135.830 0.943 -U66 C24 C CR16 0 21.104 132.193 -2.155 -U66 N25 N NSP 0 18.238 130.399 -5.639 -U66 C26 C CH2 0 21.035 132.945 0.187 -U66 C27 C CR5 0 19.715 134.574 1.659 -U66 N28 N NR5 0 20.141 133.297 1.292 -U66 C29 C CR15 0 18.922 134.400 2.749 -U66 C30 C CR15 0 19.613 132.439 2.181 -U66 NZ N NRD5 0 18.861 133.059 3.066 -U66 H31 H H 0 17.350 134.059 -2.735 -U66 H41 H H 0 15.182 137.918 -4.303 -U66 H51 H H 0 13.084 132.632 -4.000 -U66 H61 H H 0 12.484 134.951 -4.685 -U66 H91 H H 0 18.262 136.773 -5.038 -U66 H92 H H 0 18.511 135.410 -4.251 -U66 H101 H H 0 13.045 137.166 -4.927 -U66 H111 H H 0 14.595 131.136 -3.150 -U66 H121 H H 0 19.015 138.706 -2.309 -U66 H141 H H 0 19.974 137.655 -3.981 -U66 H142 H H 0 20.157 136.334 -3.122 -U66 H151 H H 0 18.593 130.385 -2.124 -U66 H161 H H 0 20.374 137.594 -0.863 -U66 H117 H H 0 18.865 132.719 -3.751 -U66 H181 H H 0 18.651 131.649 -0.261 -U66 H182 H H 0 18.407 132.992 -1.027 -U66 H191 H H 0 19.743 135.357 -1.040 -U66 H192 H H 0 18.412 135.792 -0.263 -U66 H201 H H 0 21.023 132.059 -4.193 -U66 H202 H H 0 20.804 130.660 -3.473 -U66 H231 H H 0 19.875 136.589 1.514 -U66 H232 H H 0 21.048 135.834 0.790 -U66 H241 H H 0 22.023 132.414 -2.126 -U66 H261 H H 0 21.564 133.730 -0.057 -U66 H262 H H 0 21.664 132.266 0.507 -U66 H291 H H 0 18.478 135.084 3.222 -U66 H301 H H 0 19.749 131.509 2.153 +U66 C C C CR66 0 15.577 134.742 -3.382 +U66 C1 C1 C CR6 0 15.802 136.179 -3.396 +U66 C2 C2 C CR66 0 14.250 134.283 -3.632 +U66 C3 C3 C CR16 0 16.563 133.773 -3.061 +U66 N N N NH0 0 17.123 136.733 -3.206 +U66 C4 C4 C CR16 0 14.783 137.027 -3.737 +U66 C5 C5 C CR16 0 13.986 132.895 -3.586 +U66 C6 C6 C CR16 0 13.231 135.215 -3.935 +U66 C7 C7 C CR6 0 16.263 132.431 -3.031 +U66 C8 C8 C CR5 0 17.435 137.719 -2.314 +U66 C9 C9 C CH2 0 18.185 136.530 -4.207 +U66 C10 C10 C CR16 0 13.485 136.543 -3.984 +U66 C11 C11 C CR16 0 14.961 131.994 -3.304 +U66 O O O O 0 17.120 131.379 -2.762 +U66 C12 C12 C CH1 0 18.955 137.883 -2.314 +U66 O13 O13 O O 0 16.653 138.329 -1.597 +U66 C14 C14 C CH2 0 19.386 137.327 -3.682 +U66 C15 C15 C CH1 0 18.547 131.204 -2.447 +U66 N16 N16 N N31 0 19.631 137.296 -1.143 +U66 C17 C17 C CH1 0 19.440 131.756 -3.576 +U66 C18 C18 C CH2 0 18.880 131.869 -1.098 +U66 C19 C19 C CH2 0 19.291 135.960 -0.602 +U66 C20 C20 C CH2 0 20.938 131.591 -3.245 +U66 C21 C21 C CSP 0 19.136 131.061 -4.842 +U66 C22 C22 C CR6 0 20.381 132.018 -0.829 +U66 C23 C23 C CH2 0 20.285 135.428 0.427 +U66 C24 C24 C CR16 0 21.274 131.937 -1.821 +U66 N25 N25 N NSP 0 18.901 130.523 -5.820 +U66 C26 C26 C CH2 0 20.822 132.263 0.608 +U66 C27 C27 C CR5 0 19.675 134.455 1.392 +U66 N28 N28 N NH0 0 19.932 133.080 1.432 +U66 C29 C29 C CR15 0 18.763 134.663 2.405 +U66 C30 C30 C CR15 0 19.182 132.570 2.447 +U66 NZ NZ N N20 0 18.463 133.487 3.055 +U66 H31 H31 H H 0 17.443 134.051 -2.868 +U66 H41 H41 H H 0 14.949 137.955 -3.769 +U66 H51 H51 H H 0 13.117 132.587 -3.774 +U66 H61 H61 H H 0 12.356 134.903 -4.106 +U66 H91 H91 H H 0 17.903 136.869 -5.089 +U66 H92 H92 H H 0 18.416 135.578 -4.300 +U66 H101 H101 H H 0 12.788 137.148 -4.189 +U66 H111 H111 H H 0 14.760 131.075 -3.285 +U66 H121 H121 H H 0 19.136 138.856 -2.300 +U66 H141 H141 H H 0 19.601 138.059 -4.296 +U66 H142 H142 H H 0 20.163 136.740 -3.582 +U66 H151 H151 H H 0 18.735 130.239 -2.347 +U66 H161 H161 H H 0 19.714 137.869 -0.482 +U66 H117 H117 H H 0 19.243 132.718 -3.709 +U66 H181 H181 H H 0 18.485 131.339 -0.387 +U66 H182 H182 H H 0 18.474 132.748 -1.072 +U66 H191 H191 H H 0 19.247 135.317 -1.354 +U66 H192 H192 H H 0 18.392 136.014 -0.190 +U66 H201 H201 H H 0 21.461 132.162 -3.846 +U66 H202 H202 H H 0 21.202 130.662 -3.413 +U66 H231 H231 H H 0 20.646 136.181 0.931 +U66 H232 H232 H H 0 21.027 135.008 -0.039 +U66 H241 H241 H H 0 22.185 132.108 -1.633 +U66 H261 H261 H H 0 21.704 132.693 0.597 +U66 H262 H262 H H 0 20.935 131.392 1.044 +U66 H291 H291 H H 0 18.400 135.491 2.618 +U66 H301 H301 H H 0 19.183 131.646 2.681 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +U66 C C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]N[5])(C[6a]C[6a]H){1|C<4>,1|O<2>,3|C<3>,3|H<1>} +U66 C1 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(N[5]C[5]2){1|O<1>,2|C<4>,3|C<3>,4|H<1>} +U66 C2 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{1|N<3>,2|C<3>,3|H<1>} +U66 C3 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(H){1|H<1>,1|N<3>,3|C<3>} +U66 N N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]HH)(C[5]C[5]O){1|N<3>,3|C<3>,4|H<1>} +U66 C4 C[6a](C[6a]C[6a,6a]N[5])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +U66 C5 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +U66 C6 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +U66 C7 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(OC[6]){1|H<1>,2|C<3>} +U66 C8 C[5](N[5]C[6a]C[5])(C[5]C[5]HN)(O){2|C<3>,4|H<1>} +U66 C9 C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(H)2{1|H<1>,1|N<3>,1|O<1>,2|C<3>} +U66 C10 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|N<3>,2|C<3>} +U66 C11 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +U66 O O(C[6a]C[6a]2)(C[6]C[6]2H) +U66 C12 C[5](C[5]C[5]HH)(C[5]N[5]O)(NCH)(H){1|C<3>,2|H<1>} +U66 O13 O(C[5]C[5]N[5]) +U66 C14 C[5](C[5]C[5]HN)(C[5]N[5]HH)(H)2{1|C<3>,1|O<1>} +U66 C15 C[6](C[6]C[6]CH)(C[6]C[6]HH)(OC[6a])(H){1|C<3>,1|C<4>,2|H<1>} +U66 N16 N(C[5]C[5]2H)(CCHH)(H) +U66 C17 C[6](C[6]C[6]HH)(C[6]C[6]HO)(CN)(H){1|C<3>,3|H<1>} +U66 C18 C[6](C[6]C[6]HO)(C[6]C[6]C)(H)2{1|C<2>,1|C<4>,2|H<1>} +U66 C19 C(CC[5a]HH)(NC[5]H)(H)2 +U66 C20 C[6](C[6]C[6]CH)(C[6]C[6]H)(H)2{1|H<1>,1|O<2>,2|C<4>} +U66 C21 C(C[6]C[6]2H)(N) +U66 C22 C[6](C[6]C[6]HH)(C[6]C[6]H)(CN[5a]HH){1|C<4>,1|O<2>,3|H<1>} +U66 C23 C(C[5a]C[5a]N[5a])(CHHN)(H)2 +U66 C24 C[6](C[6]C[6]HH)(C[6]C[6]C)(H){1|C<2>,1|C<4>,3|H<1>} +U66 N25 N(CC[6]) +U66 C26 C(N[5a]C[5a]2)(C[6]C[6]2)(H)2 +U66 C27 C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CCHH){1|H<1>} +U66 N28 N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CC[6]HH){1|H<1>} +U66 C29 C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +U66 C30 C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +U66 NZ N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|C<4>} +U66 H31 H(C[6a]C[6a,6a]C[6a]) +U66 H41 H(C[6a]C[6a]2) +U66 H51 H(C[6a]C[6a,6a]C[6a]) +U66 H61 H(C[6a]C[6a,6a]C[6a]) +U66 H91 H(C[5]C[5]N[5]H) +U66 H92 H(C[5]C[5]N[5]H) +U66 H101 H(C[6a]C[6a]2) +U66 H111 H(C[6a]C[6a]2) +U66 H121 H(C[5]C[5]2N) +U66 H141 H(C[5]C[5]2H) +U66 H142 H(C[5]C[5]2H) +U66 H151 H(C[6]C[6]2O) +U66 H161 H(NC[5]C) +U66 H117 H(C[6]C[6]2C) +U66 H181 H(C[6]C[6]2H) +U66 H182 H(C[6]C[6]2H) +U66 H191 H(CCHN) +U66 H192 H(CCHN) +U66 H201 H(C[6]C[6]2H) +U66 H202 H(C[6]C[6]2H) +U66 H231 H(CC[5a]CH) +U66 H232 H(CC[5a]CH) +U66 H241 H(C[6]C[6]2) +U66 H261 H(CN[5a]C[6]H) +U66 H262 H(CN[5a]C[6]H) +U66 H291 H(C[5a]C[5a]N[5a]) +U66 H301 H(C[5a]N[5a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -U66 C C1 SINGLE y 1.425 0.0132 1.425 0.0132 -U66 C C2 SINGLE y 1.423 0.0100 1.423 0.0100 -U66 C C3 DOUBLE y 1.417 0.0110 1.417 0.0110 -U66 C1 N SINGLE n 1.427 0.0128 1.427 0.0128 -U66 C1 C4 DOUBLE y 1.366 0.0100 1.366 0.0100 -U66 C2 C5 DOUBLE y 1.418 0.0100 1.418 0.0100 -U66 C2 C6 SINGLE y 1.415 0.0105 1.415 0.0105 -U66 C3 C7 SINGLE y 1.366 0.0100 1.366 0.0100 -U66 N C8 SINGLE n 1.364 0.0120 1.364 0.0120 -U66 N C9 SINGLE n 1.465 0.0141 1.465 0.0141 -U66 C4 C10 SINGLE y 1.409 0.0100 1.409 0.0100 -U66 C5 C11 SINGLE y 1.359 0.0100 1.359 0.0100 -U66 C6 C10 DOUBLE y 1.358 0.0103 1.358 0.0103 -U66 C7 C11 DOUBLE y 1.405 0.0114 1.405 0.0114 -U66 C7 O SINGLE n 1.360 0.0155 1.360 0.0155 -U66 C8 C12 SINGLE n 1.522 0.0101 1.522 0.0101 -U66 C8 O13 DOUBLE n 1.217 0.0100 1.217 0.0100 -U66 C9 C14 SINGLE n 1.514 0.0100 1.514 0.0100 -U66 O C15 SINGLE n 1.459 0.0155 1.459 0.0155 -U66 C12 C14 SINGLE n 1.532 0.0108 1.532 0.0108 -U66 C12 N16 SINGLE n 1.455 0.0100 1.455 0.0100 -U66 C15 C17 SINGLE n 1.522 0.0128 1.522 0.0128 -U66 C15 C18 SINGLE n 1.535 0.0157 1.535 0.0157 -U66 N16 C19 SINGLE n 1.468 0.0119 1.468 0.0119 -U66 C17 C20 SINGLE n 1.529 0.0165 1.529 0.0165 -U66 C17 C21 SINGLE n 1.473 0.0100 1.473 0.0100 -U66 C18 C22 SINGLE n 1.500 0.0140 1.500 0.0140 -U66 C19 C23 SINGLE n 1.522 0.0154 1.522 0.0154 -U66 C20 C24 SINGLE n 1.495 0.0133 1.495 0.0133 -U66 C21 N25 TRIPLE n 1.149 0.0200 1.149 0.0200 -U66 C22 C24 DOUBLE n 1.333 0.0192 1.333 0.0192 -U66 C22 C26 SINGLE n 1.507 0.0100 1.507 0.0100 -U66 C23 C27 SINGLE n 1.493 0.0100 1.493 0.0100 -U66 C26 N28 SINGLE n 1.460 0.0100 1.460 0.0100 -U66 C27 N28 SINGLE y 1.390 0.0200 1.390 0.0200 -U66 C27 C29 DOUBLE y 1.361 0.0117 1.361 0.0117 -U66 N28 C30 SINGLE y 1.342 0.0100 1.342 0.0100 -U66 C29 NZ SINGLE y 1.379 0.0100 1.379 0.0100 -U66 C30 NZ DOUBLE y 1.314 0.0110 1.314 0.0110 -U66 C3 H31 SINGLE n 1.082 0.0130 0.943 0.0105 -U66 C4 H41 SINGLE n 1.082 0.0130 0.942 0.0182 -U66 C5 H51 SINGLE n 1.082 0.0130 0.941 0.0145 -U66 C6 H61 SINGLE n 1.082 0.0130 0.944 0.0192 -U66 C9 H91 SINGLE n 1.089 0.0100 0.982 0.0134 -U66 C9 H92 SINGLE n 1.089 0.0100 0.982 0.0134 -U66 C10 H101 SINGLE n 1.082 0.0130 0.947 0.0200 -U66 C11 H111 SINGLE n 1.082 0.0130 0.941 0.0131 -U66 C12 H121 SINGLE n 1.089 0.0100 0.988 0.0200 -U66 C14 H141 SINGLE n 1.089 0.0100 0.981 0.0186 -U66 C14 H142 SINGLE n 1.089 0.0100 0.981 0.0186 -U66 C15 H151 SINGLE n 1.089 0.0100 0.987 0.0182 -U66 N16 H161 SINGLE n 1.036 0.0160 0.882 0.0200 -U66 C17 H117 SINGLE n 1.089 0.0100 0.980 0.0200 -U66 C18 H181 SINGLE n 1.089 0.0100 0.970 0.0100 -U66 C18 H182 SINGLE n 1.089 0.0100 0.970 0.0100 -U66 C19 H191 SINGLE n 1.089 0.0100 0.990 0.0100 -U66 C19 H192 SINGLE n 1.089 0.0100 0.990 0.0100 -U66 C20 H201 SINGLE n 1.089 0.0100 0.982 0.0100 -U66 C20 H202 SINGLE n 1.089 0.0100 0.982 0.0100 -U66 C23 H231 SINGLE n 1.089 0.0100 0.973 0.0144 -U66 C23 H232 SINGLE n 1.089 0.0100 0.973 0.0144 -U66 C24 H241 SINGLE n 1.082 0.0130 0.946 0.0100 -U66 C26 H261 SINGLE n 1.089 0.0100 0.979 0.0148 -U66 C26 H262 SINGLE n 1.089 0.0100 0.979 0.0148 -U66 C29 H291 SINGLE n 1.082 0.0130 0.942 0.0176 -U66 C30 H301 SINGLE n 1.082 0.0130 0.941 0.0173 +U66 C C1 SINGLE y 1.425 0.0174 1.425 0.0174 +U66 C C2 SINGLE y 1.423 0.0107 1.423 0.0107 +U66 C C3 DOUBLE y 1.415 0.0100 1.415 0.0100 +U66 C1 N SINGLE n 1.432 0.0118 1.432 0.0118 +U66 C1 C4 DOUBLE y 1.366 0.0100 1.366 0.0100 +U66 C2 C5 DOUBLE y 1.414 0.0100 1.414 0.0100 +U66 C2 C6 SINGLE y 1.415 0.0121 1.415 0.0121 +U66 C3 C7 SINGLE y 1.371 0.0100 1.371 0.0100 +U66 N C8 SINGLE n 1.362 0.0105 1.362 0.0105 +U66 N C9 SINGLE n 1.467 0.0100 1.467 0.0100 +U66 C4 C10 SINGLE y 1.409 0.0100 1.409 0.0100 +U66 C5 C11 SINGLE y 1.359 0.0113 1.359 0.0113 +U66 C6 C10 DOUBLE y 1.358 0.0137 1.358 0.0137 +U66 C7 C11 DOUBLE y 1.402 0.0139 1.402 0.0139 +U66 C7 O SINGLE n 1.375 0.0100 1.375 0.0100 +U66 C8 C12 SINGLE n 1.526 0.0200 1.526 0.0200 +U66 C8 O13 DOUBLE n 1.223 0.0100 1.223 0.0100 +U66 C9 C14 SINGLE n 1.530 0.0181 1.530 0.0181 +U66 O C15 SINGLE n 1.451 0.0153 1.451 0.0153 +U66 C12 C14 SINGLE n 1.537 0.0125 1.537 0.0125 +U66 C12 N16 SINGLE n 1.450 0.0182 1.450 0.0182 +U66 C15 C17 SINGLE n 1.521 0.0143 1.521 0.0143 +U66 C15 C18 SINGLE n 1.522 0.0141 1.522 0.0141 +U66 N16 C19 SINGLE n 1.465 0.0153 1.465 0.0153 +U66 C17 C20 SINGLE n 1.526 0.0170 1.526 0.0170 +U66 C17 C21 SINGLE n 1.475 0.0100 1.475 0.0100 +U66 C18 C22 SINGLE n 1.498 0.0200 1.498 0.0200 +U66 C19 C23 SINGLE n 1.518 0.0200 1.518 0.0200 +U66 C20 C24 SINGLE n 1.499 0.0100 1.499 0.0100 +U66 C21 N25 TRIPLE n 1.141 0.0100 1.141 0.0100 +U66 C22 C24 DOUBLE n 1.328 0.0107 1.328 0.0107 +U66 C22 C26 SINGLE n 1.512 0.0124 1.512 0.0124 +U66 C23 C27 SINGLE n 1.497 0.0100 1.497 0.0100 +U66 C26 N28 SINGLE n 1.458 0.0100 1.458 0.0100 +U66 C27 N28 SINGLE y 1.384 0.0200 1.384 0.0200 +U66 C27 C29 DOUBLE y 1.380 0.0200 1.380 0.0200 +U66 N28 C30 SINGLE y 1.355 0.0200 1.355 0.0200 +U66 C29 NZ SINGLE y 1.377 0.0100 1.377 0.0100 +U66 C30 NZ DOUBLE y 1.314 0.0100 1.314 0.0100 +U66 C3 H31 SINGLE n 1.085 0.0150 0.944 0.0100 +U66 C4 H41 SINGLE n 1.085 0.0150 0.943 0.0117 +U66 C5 H51 SINGLE n 1.085 0.0150 0.941 0.0145 +U66 C6 H61 SINGLE n 1.085 0.0150 0.944 0.0200 +U66 C9 H91 SINGLE n 1.092 0.0100 0.986 0.0111 +U66 C9 H92 SINGLE n 1.092 0.0100 0.986 0.0111 +U66 C10 H101 SINGLE n 1.085 0.0150 0.945 0.0200 +U66 C11 H111 SINGLE n 1.085 0.0150 0.941 0.0134 +U66 C12 H121 SINGLE n 1.092 0.0100 0.989 0.0139 +U66 C14 H141 SINGLE n 1.092 0.0100 0.979 0.0187 +U66 C14 H142 SINGLE n 1.092 0.0100 0.979 0.0187 +U66 C15 H151 SINGLE n 1.092 0.0100 0.987 0.0177 +U66 N16 H161 SINGLE n 1.018 0.0520 0.874 0.0200 +U66 C17 H117 SINGLE n 1.092 0.0100 0.991 0.0200 +U66 C18 H181 SINGLE n 1.092 0.0100 0.970 0.0100 +U66 C18 H182 SINGLE n 1.092 0.0100 0.970 0.0100 +U66 C19 H191 SINGLE n 1.092 0.0100 0.990 0.0100 +U66 C19 H192 SINGLE n 1.092 0.0100 0.990 0.0100 +U66 C20 H201 SINGLE n 1.092 0.0100 0.980 0.0174 +U66 C20 H202 SINGLE n 1.092 0.0100 0.980 0.0174 +U66 C23 H231 SINGLE n 1.092 0.0100 0.975 0.0200 +U66 C23 H232 SINGLE n 1.092 0.0100 0.975 0.0200 +U66 C24 H241 SINGLE n 1.085 0.0150 0.945 0.0123 +U66 C26 H261 SINGLE n 1.092 0.0100 0.980 0.0158 +U66 C26 H262 SINGLE n 1.092 0.0100 0.980 0.0158 +U66 C29 H291 SINGLE n 1.085 0.0150 0.929 0.0143 +U66 C30 H301 SINGLE n 1.085 0.0150 0.953 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -165,126 +232,127 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -U66 C1 C C2 117.859 1.50 -U66 C1 C C3 123.222 1.50 -U66 C2 C C3 118.919 1.50 -U66 C C1 N 118.587 1.50 -U66 C C1 C4 121.456 1.50 -U66 N C1 C4 119.956 1.70 -U66 C C2 C5 118.777 1.50 -U66 C C2 C6 118.853 1.50 -U66 C5 C2 C6 122.369 1.50 -U66 C C3 C7 120.264 1.50 -U66 C C3 H31 119.580 1.50 -U66 C7 C3 H31 120.156 1.50 -U66 C1 N C8 124.602 2.06 -U66 C1 N C9 122.444 2.02 -U66 C8 N C9 112.954 1.50 -U66 C1 C4 C10 120.599 1.50 -U66 C1 C4 H41 119.737 1.50 -U66 C10 C4 H41 119.664 1.50 -U66 C2 C5 C11 121.379 1.50 -U66 C2 C5 H51 119.340 1.50 -U66 C11 C5 H51 119.281 1.50 -U66 C2 C6 C10 120.981 1.50 -U66 C2 C6 H61 119.396 1.50 -U66 C10 C6 H61 119.624 1.50 -U66 C3 C7 C11 120.594 1.50 -U66 C3 C7 O 119.933 3.00 -U66 C11 C7 O 119.473 3.00 -U66 N C8 C12 108.278 1.71 -U66 N C8 O13 125.592 1.50 -U66 C12 C8 O13 126.130 1.50 -U66 N C9 C14 103.852 1.50 -U66 N C9 H91 111.202 1.50 -U66 N C9 H92 111.202 1.50 -U66 C14 C9 H91 111.145 1.50 -U66 C14 C9 H92 111.145 1.50 -U66 H91 C9 H92 109.052 1.50 -U66 C4 C10 C6 120.250 1.50 -U66 C4 C10 H101 119.849 1.50 -U66 C6 C10 H101 119.901 1.50 -U66 C5 C11 C7 120.067 1.50 -U66 C5 C11 H111 119.983 1.50 -U66 C7 C11 H111 119.951 1.50 -U66 C7 O C15 118.328 2.49 -U66 C8 C12 C14 103.632 1.50 -U66 C8 C12 N16 111.491 2.69 -U66 C8 C12 H121 108.081 1.50 -U66 C14 C12 N16 113.888 3.00 -U66 C14 C12 H121 109.017 1.50 -U66 N16 C12 H121 110.514 2.74 -U66 C9 C14 C12 104.443 2.26 -U66 C9 C14 H141 110.805 1.50 -U66 C9 C14 H142 110.805 1.50 -U66 C12 C14 H141 111.538 1.50 -U66 C12 C14 H142 111.538 1.50 -U66 H141 C14 H142 108.877 1.50 -U66 O C15 C17 107.184 1.79 -U66 O C15 C18 108.078 1.99 -U66 O C15 H151 109.196 2.19 -U66 C17 C15 C18 109.659 1.50 -U66 C17 C15 H151 109.122 1.50 -U66 C18 C15 H151 109.453 2.12 -U66 C12 N16 C19 114.793 2.66 -U66 C12 N16 H161 113.764 3.00 -U66 C19 N16 H161 108.898 3.00 -U66 C15 C17 C20 109.659 1.50 -U66 C15 C17 C21 109.549 1.94 -U66 C15 C17 H117 109.122 1.50 -U66 C20 C17 C21 109.549 1.94 -U66 C20 C17 H117 109.300 1.50 -U66 C21 C17 H117 107.673 1.50 -U66 C15 C18 C22 112.021 2.38 -U66 C15 C18 H181 108.743 1.50 -U66 C15 C18 H182 108.743 1.50 -U66 C22 C18 H181 108.710 1.50 -U66 C22 C18 H182 108.710 1.50 -U66 H181 C18 H182 107.887 1.50 -U66 N16 C19 C23 111.644 2.18 -U66 N16 C19 H191 109.366 1.50 -U66 N16 C19 H192 109.366 1.50 -U66 C23 C19 H191 109.046 1.50 -U66 C23 C19 H192 109.046 1.50 -U66 H191 C19 H192 107.873 1.50 -U66 C17 C20 C24 111.730 1.50 -U66 C17 C20 H201 108.813 1.50 -U66 C17 C20 H202 108.813 1.50 -U66 C24 C20 H201 109.101 1.50 -U66 C24 C20 H202 109.101 1.50 -U66 H201 C20 H202 107.793 1.50 -U66 C17 C21 N25 177.116 1.87 -U66 C18 C22 C24 121.658 1.50 -U66 C18 C22 C26 116.426 2.44 -U66 C24 C22 C26 121.916 2.28 -U66 C19 C23 C27 113.075 2.06 -U66 C19 C23 H231 108.920 1.50 -U66 C19 C23 H232 108.920 1.50 -U66 C27 C23 H231 108.808 1.50 -U66 C27 C23 H232 108.808 1.50 -U66 H231 C23 H232 107.853 1.50 -U66 C20 C24 C22 124.586 1.50 -U66 C20 C24 H241 117.149 1.50 -U66 C22 C24 H241 118.266 1.92 -U66 C22 C26 N28 111.953 1.98 -U66 C22 C26 H261 109.198 1.50 -U66 C22 C26 H262 109.198 1.50 -U66 N28 C26 H261 109.210 1.50 -U66 N28 C26 H262 109.210 1.50 -U66 H261 C26 H262 107.847 1.50 -U66 C23 C27 N28 122.430 2.12 -U66 C23 C27 C29 130.258 1.50 -U66 N28 C27 C29 107.312 2.30 -U66 C26 N28 C27 126.020 1.50 -U66 C26 N28 C30 126.398 1.71 -U66 C27 N28 C30 107.582 2.04 -U66 C27 C29 NZ 109.268 1.50 -U66 C27 C29 H291 125.875 1.50 -U66 NZ C29 H291 124.857 2.11 -U66 N28 C30 NZ 110.787 1.50 -U66 N28 C30 H301 124.088 1.54 -U66 NZ C30 H301 125.126 1.50 -U66 C29 NZ C30 105.051 1.50 +U66 C1 C C2 117.753 1.67 +U66 C1 C C3 123.306 1.50 +U66 C2 C C3 118.942 1.50 +U66 C C1 N 118.041 1.80 +U66 C C1 C4 121.630 1.57 +U66 N C1 C4 120.329 1.50 +U66 C C2 C5 118.815 1.50 +U66 C C2 C6 118.883 1.50 +U66 C5 C2 C6 122.302 1.51 +U66 C C3 C7 120.223 1.50 +U66 C C3 H31 119.693 1.50 +U66 C7 C3 H31 120.084 1.50 +U66 C1 N C8 124.969 3.00 +U66 C1 N C9 121.025 3.00 +U66 C8 N C9 114.006 1.50 +U66 C1 C4 C10 120.496 1.50 +U66 C1 C4 H41 119.536 2.78 +U66 C10 C4 H41 119.968 1.50 +U66 C2 C5 C11 121.409 1.50 +U66 C2 C5 H51 119.319 1.50 +U66 C11 C5 H51 119.272 1.50 +U66 C2 C6 C10 120.973 1.50 +U66 C2 C6 H61 119.398 1.50 +U66 C10 C6 H61 119.634 1.50 +U66 C3 C7 C11 120.749 2.14 +U66 C3 C7 O 125.714 1.50 +U66 C11 C7 O 113.537 1.50 +U66 N C8 C12 107.697 1.50 +U66 N C8 O13 125.566 1.50 +U66 C12 C8 O13 126.738 3.00 +U66 N C9 C14 103.703 1.50 +U66 N C9 H91 111.231 1.50 +U66 N C9 H92 111.231 1.50 +U66 C14 C9 H91 111.122 1.50 +U66 C14 C9 H92 111.122 1.50 +U66 H91 C9 H92 108.858 1.50 +U66 C4 C10 C6 120.260 1.50 +U66 C4 C10 H101 119.908 1.50 +U66 C6 C10 H101 119.831 1.50 +U66 C5 C11 C7 119.861 1.50 +U66 C5 C11 H111 120.045 1.50 +U66 C7 C11 H111 120.094 1.50 +U66 C7 O C15 118.797 3.00 +U66 C8 C12 C14 104.076 1.50 +U66 C8 C12 N16 112.742 1.80 +U66 C8 C12 H121 108.122 3.00 +U66 C14 C12 N16 113.448 3.00 +U66 C14 C12 H121 108.905 1.71 +U66 N16 C12 H121 108.171 2.30 +U66 C9 C14 C12 104.595 3.00 +U66 C9 C14 H141 110.780 1.50 +U66 C9 C14 H142 110.780 1.50 +U66 C12 C14 H141 111.046 1.50 +U66 C12 C14 H142 111.046 1.50 +U66 H141 C14 H142 112.419 3.00 +U66 O C15 C17 107.615 3.00 +U66 O C15 C18 108.080 3.00 +U66 O C15 H151 109.799 1.50 +U66 C17 C15 C18 109.792 1.50 +U66 C17 C15 H151 109.106 1.60 +U66 C18 C15 H151 109.250 2.44 +U66 C12 N16 C19 114.789 3.00 +U66 C12 N16 H161 115.412 3.00 +U66 C19 N16 H161 110.323 3.00 +U66 C15 C17 C20 109.792 1.50 +U66 C15 C17 C21 109.580 3.00 +U66 C15 C17 H117 109.106 1.60 +U66 C20 C17 C21 109.580 3.00 +U66 C20 C17 H117 109.191 1.51 +U66 C21 C17 H117 107.981 2.26 +U66 C15 C18 C22 109.056 3.00 +U66 C15 C18 H181 108.969 1.50 +U66 C15 C18 H182 108.969 1.50 +U66 C22 C18 H181 108.781 1.50 +U66 C22 C18 H182 108.781 1.50 +U66 H181 C18 H182 107.917 1.50 +U66 N16 C19 C23 111.383 3.00 +U66 N16 C19 H191 108.141 1.50 +U66 N16 C19 H192 108.141 1.50 +U66 C23 C19 H191 108.978 3.00 +U66 C23 C19 H192 108.978 3.00 +U66 H191 C19 H192 108.003 1.50 +U66 C17 C20 C24 111.931 1.83 +U66 C17 C20 H201 108.963 1.50 +U66 C17 C20 H202 108.963 1.50 +U66 C24 C20 H201 109.252 3.00 +U66 C24 C20 H202 109.252 3.00 +U66 H201 C20 H202 107.857 3.00 +U66 C17 C21 N25 180.000 3.00 +U66 C18 C22 C24 121.973 1.78 +U66 C18 C22 C26 116.028 3.00 +U66 C24 C22 C26 121.999 3.00 +U66 C19 C23 C27 112.908 3.00 +U66 C19 C23 H231 108.873 1.50 +U66 C19 C23 H232 108.873 1.50 +U66 C27 C23 H231 108.867 1.50 +U66 C27 C23 H232 108.867 1.50 +U66 H231 C23 H232 108.071 2.69 +U66 C20 C24 C22 124.479 1.50 +U66 C20 C24 H241 117.300 1.68 +U66 C22 C24 H241 118.220 3.00 +U66 C22 C26 N28 111.762 3.00 +U66 C22 C26 H261 108.912 1.50 +U66 C22 C26 H262 108.912 1.50 +U66 N28 C26 H261 108.948 1.50 +U66 N28 C26 H262 108.948 1.50 +U66 H261 C26 H262 107.764 1.50 +U66 C23 C27 N28 122.564 2.42 +U66 C23 C27 C29 131.595 1.50 +U66 N28 C27 C29 105.841 1.50 +U66 C26 N28 C27 126.269 2.79 +U66 C26 N28 C30 126.375 3.00 +U66 C27 N28 C30 107.356 1.50 +U66 C27 C29 NZ 111.175 1.50 +U66 C27 C29 H291 124.174 1.50 +U66 NZ C29 H291 124.650 3.00 +U66 N28 C30 NZ 110.932 3.00 +U66 N28 C30 H301 124.088 3.00 +U66 NZ C30 H301 124.980 2.31 +U66 C29 NZ C30 104.696 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -295,42 +363,43 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -U66 const_sp2_sp2_2 C2 C C1 N 180.000 5.0 2 -U66 const_22 C1 C C2 C5 180.000 10.0 2 -U66 const_55 C1 C C3 C7 180.000 10.0 2 -U66 sp3_sp3_10 C12 C14 C9 N -60.000 10.0 3 -U66 sp3_sp3_37 C17 C15 O C7 180.000 10.0 3 -U66 sp3_sp3_4 N16 C12 C14 C9 -60.000 10.0 3 -U66 sp3_sp3_41 C8 C12 N16 C19 -60.000 10.0 3 -U66 sp3_sp3_23 O C15 C17 C21 60.000 10.0 3 -U66 sp3_sp3_49 O C15 C18 C22 60.000 10.0 3 -U66 sp3_sp3_55 C23 C19 N16 C12 180.000 10.0 3 -U66 sp3_sp3_31 C21 C17 C20 C24 180.000 10.0 3 -U66 sp2_sp2_10 C C1 N C8 0.000 5.0 2 -U66 const_sp2_sp2_5 C C1 C4 C10 0.000 5.0 2 -U66 sp2_sp3_16 C26 C22 C18 C15 180.000 10.0 6 -U66 sp3_sp3_61 N16 C19 C23 C27 180.000 10.0 3 -U66 sp2_sp3_7 C22 C24 C20 C17 0.000 10.0 6 -U66 sp2_sp2_7 C26 C22 C24 C20 180.000 5.0 2 -U66 sp2_sp3_26 C18 C22 C26 N28 -90.000 10.0 6 -U66 sp2_sp3_32 N28 C27 C23 C19 -90.000 10.0 6 -U66 sp2_sp3_38 C27 N28 C26 C22 -90.000 10.0 6 -U66 const_44 C23 C27 N28 C26 0.000 10.0 2 -U66 const_59 C23 C27 C29 NZ 180.000 10.0 2 -U66 const_25 C C2 C5 C11 0.000 10.0 2 -U66 const_17 C C2 C6 C10 0.000 10.0 2 -U66 const_46 NZ C30 N28 C26 180.000 10.0 2 -U66 const_51 C27 C29 NZ C30 0.000 10.0 2 -U66 const_49 N28 C30 NZ C29 0.000 10.0 2 -U66 const_38 C C3 C7 O 180.000 10.0 2 -U66 sp2_sp3_22 C1 N C9 C14 180.000 10.0 6 -U66 sp2_sp2_4 O13 C8 N C1 0.000 5.0 2 -U66 const_sp2_sp2_9 C6 C10 C4 C1 0.000 5.0 2 -U66 const_29 C7 C11 C5 C2 0.000 10.0 2 -U66 const_13 C4 C10 C6 C2 0.000 10.0 2 -U66 const_34 C5 C11 C7 O 180.000 10.0 2 -U66 sp2_sp2_13 C3 C7 O C15 180.000 5.0 2 -U66 sp2_sp3_5 O13 C8 C12 N16 -60.000 10.0 6 +U66 const_0 C2 C C1 N 180.000 0.0 1 +U66 const_1 C1 C C2 C5 180.000 0.0 1 +U66 const_2 C1 C C3 C7 180.000 0.0 1 +U66 sp3_sp3_1 C12 C14 C9 N -60.000 10.0 3 +U66 sp2_sp3_1 C17 C15 O C7 180.000 20.0 3 +U66 sp3_sp3_2 N16 C12 C14 C9 -60.000 10.0 3 +U66 sp3_sp3_3 C8 C12 N16 C19 -60.000 10.0 3 +U66 sp3_sp3_4 O C15 C17 C21 60.000 10.0 3 +U66 sp3_sp3_5 O C15 C18 C22 60.000 10.0 3 +U66 sp3_sp3_6 C23 C19 N16 C12 180.000 10.0 3 +U66 sp3_sp3_7 C21 C17 C20 C24 180.000 10.0 3 +U66 sp2_sp2_1 C C1 N C8 0.000 5.0 2 +U66 const_3 C C1 C4 C10 0.000 0.0 1 +U66 sp2_sp3_2 C26 C22 C18 C15 180.000 20.0 6 +U66 sp3_sp3_8 N16 C19 C23 C27 180.000 10.0 3 +U66 sp2_sp3_3 C22 C24 C20 C17 0.000 20.0 6 +U66 sp2_sp2_2 C26 C22 C24 C20 180.000 5.0 1 +U66 sp2_sp3_4 C18 C22 C26 N28 -90.000 20.0 6 +U66 sp2_sp3_5 N28 C27 C23 C19 -90.000 20.0 6 +U66 sp2_sp3_6 C27 N28 C26 C22 -90.000 20.0 6 +U66 const_4 C23 C27 N28 C26 0.000 0.0 1 +U66 const_5 C23 C27 C29 NZ 180.000 0.0 1 +U66 const_6 C C2 C5 C11 0.000 0.0 1 +U66 const_7 C C2 C6 C10 0.000 0.0 1 +U66 const_8 NZ C30 N28 C26 180.000 0.0 1 +U66 const_9 C27 C29 NZ C30 0.000 0.0 1 +U66 const_10 N28 C30 NZ C29 0.000 0.0 1 +U66 const_11 C C3 C7 O 180.000 0.0 1 +U66 sp2_sp3_7 C1 N C9 C14 180.000 20.0 6 +U66 sp2_sp2_3 O13 C8 N C1 0.000 5.0 1 +U66 const_12 C6 C10 C4 C1 0.000 0.0 1 +U66 const_13 C7 C11 C5 C2 0.000 0.0 1 +U66 const_14 C4 C10 C6 C2 0.000 0.0 1 +U66 const_15 C5 C11 C7 O 180.000 0.0 1 +U66 sp2_sp2_4 C3 C7 O C15 180.000 5.0 2 +U66 sp2_sp3_8 O13 C8 C12 N16 -60.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -339,77 +408,120 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -U66 chir_1 C12 N16 C8 C14 positive -U66 chir_2 C15 O C17 C18 negative -U66 chir_3 C17 C15 C21 C20 positive -U66 chir_4 N16 C12 C19 H161 both +U66 chir_1 C12 N16 C8 C14 positive +U66 chir_2 C15 O C17 C18 negative +U66 chir_3 C17 C15 C21 C20 positive +U66 chir_4 N16 C12 C19 H161 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -U66 plan-1 C 0.020 -U66 plan-1 C1 0.020 -U66 plan-1 C10 0.020 -U66 plan-1 C11 0.020 -U66 plan-1 C2 0.020 -U66 plan-1 C3 0.020 -U66 plan-1 C4 0.020 -U66 plan-1 C5 0.020 -U66 plan-1 C6 0.020 -U66 plan-1 C7 0.020 -U66 plan-1 H101 0.020 -U66 plan-1 H111 0.020 -U66 plan-1 H31 0.020 -U66 plan-1 H41 0.020 -U66 plan-1 H51 0.020 -U66 plan-1 H61 0.020 -U66 plan-1 N 0.020 -U66 plan-1 O 0.020 -U66 plan-2 C23 0.020 -U66 plan-2 C26 0.020 -U66 plan-2 C27 0.020 -U66 plan-2 C29 0.020 -U66 plan-2 C30 0.020 -U66 plan-2 H291 0.020 -U66 plan-2 H301 0.020 -U66 plan-2 N28 0.020 -U66 plan-2 NZ 0.020 -U66 plan-3 C1 0.020 -U66 plan-3 C8 0.020 -U66 plan-3 C9 0.020 -U66 plan-3 N 0.020 -U66 plan-4 C12 0.020 -U66 plan-4 C8 0.020 -U66 plan-4 N 0.020 -U66 plan-4 O13 0.020 -U66 plan-5 C18 0.020 -U66 plan-5 C22 0.020 -U66 plan-5 C24 0.020 -U66 plan-5 C26 0.020 -U66 plan-6 C20 0.020 -U66 plan-6 C22 0.020 -U66 plan-6 C24 0.020 -U66 plan-6 H241 0.020 +U66 plan-1 C 0.020 +U66 plan-1 C1 0.020 +U66 plan-1 C10 0.020 +U66 plan-1 C2 0.020 +U66 plan-1 C3 0.020 +U66 plan-1 C4 0.020 +U66 plan-1 C5 0.020 +U66 plan-1 C6 0.020 +U66 plan-1 H101 0.020 +U66 plan-1 H41 0.020 +U66 plan-1 H61 0.020 +U66 plan-1 N 0.020 +U66 plan-2 C 0.020 +U66 plan-2 C1 0.020 +U66 plan-2 C11 0.020 +U66 plan-2 C2 0.020 +U66 plan-2 C3 0.020 +U66 plan-2 C5 0.020 +U66 plan-2 C6 0.020 +U66 plan-2 C7 0.020 +U66 plan-2 H111 0.020 +U66 plan-2 H31 0.020 +U66 plan-2 H51 0.020 +U66 plan-2 O 0.020 +U66 plan-3 C23 0.020 +U66 plan-3 C26 0.020 +U66 plan-3 C27 0.020 +U66 plan-3 C29 0.020 +U66 plan-3 C30 0.020 +U66 plan-3 H291 0.020 +U66 plan-3 H301 0.020 +U66 plan-3 N28 0.020 +U66 plan-3 NZ 0.020 +U66 plan-4 C1 0.020 +U66 plan-4 C8 0.020 +U66 plan-4 C9 0.020 +U66 plan-4 N 0.020 +U66 plan-5 C12 0.020 +U66 plan-5 C8 0.020 +U66 plan-5 N 0.020 +U66 plan-5 O13 0.020 +U66 plan-6 C18 0.020 +U66 plan-6 C22 0.020 +U66 plan-6 C24 0.020 +U66 plan-6 C26 0.020 +U66 plan-7 C20 0.020 +U66 plan-7 C22 0.020 +U66 plan-7 C24 0.020 +U66 plan-7 H241 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +U66 ring-1 C YES +U66 ring-1 C1 YES +U66 ring-1 C2 YES +U66 ring-1 C4 YES +U66 ring-1 C6 YES +U66 ring-1 C10 YES +U66 ring-2 C YES +U66 ring-2 C2 YES +U66 ring-2 C3 YES +U66 ring-2 C5 YES +U66 ring-2 C7 YES +U66 ring-2 C11 YES +U66 ring-3 N NO +U66 ring-3 C8 NO +U66 ring-3 C9 NO +U66 ring-3 C12 NO +U66 ring-3 C14 NO +U66 ring-4 C15 NO +U66 ring-4 C17 NO +U66 ring-4 C18 NO +U66 ring-4 C20 NO +U66 ring-4 C22 NO +U66 ring-4 C24 NO +U66 ring-5 C27 YES +U66 ring-5 N28 YES +U66 ring-5 C29 YES +U66 ring-5 C30 YES +U66 ring-5 NZ YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -U66 SMILES ACDLabs 10.04 O=C3N4c6c5cc(OC1CC(=CCC1C#N)Cn2cncc2CCNC3CC4)ccc5ccc6 -U66 SMILES_CANONICAL CACTVS 3.341 O=C1[C@@H]2CCN1c3cccc4ccc(O[C@@H]5CC(=CC[C@@H]5C#N)Cn6cncc6CCN2)cc34 -U66 SMILES CACTVS 3.341 O=C1[CH]2CCN1c3cccc4ccc(O[CH]5CC(=CC[CH]5C#N)Cn6cncc6CCN2)cc34 -U66 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2ccc3cc2c(c1)N4CC[C@@H](C4=O)NCCc5cncn5CC6=CCC(C(C6)O3)C#N -U66 SMILES "OpenEye OEToolkits" 1.5.0 c1cc2ccc3cc2c(c1)N4CCC(C4=O)NCCc5cncn5CC6=CCC(C(C6)O3)C#N -U66 InChI InChI 1.03 InChI=1S/C27H27N5O2/c28-14-20-5-4-18-12-26(20)34-22-7-6-19-2-1-3-25(23(19)13-22)32-11-9-24(27(32)33)30-10-8-21-15-29-17-31(21)16-18/h1-4,6-7,13,15,17,20,24,26,30H,5,8-12,16H2/t20-,24+,26?/m1/s1 -U66 InChIKey InChI 1.03 GBEQWWUQNVMGMR-LLHWJCAFSA-N +U66 SMILES ACDLabs 10.04 "O=C3N4c6c5cc(OC1CC(=CCC1C#N)Cn2cncc2CCNC3CC4)ccc5ccc6" +U66 SMILES_CANONICAL CACTVS 3.341 "O=C1[C@@H]2CCN1c3cccc4ccc(O[C@@H]5CC(=CC[C@@H]5C#N)Cn6cncc6CCN2)cc34" +U66 SMILES CACTVS 3.341 "O=C1[CH]2CCN1c3cccc4ccc(O[CH]5CC(=CC[CH]5C#N)Cn6cncc6CCN2)cc34" +U66 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2ccc3cc2c(c1)N4CC[C@@H](C4=O)NCCc5cncn5CC6=CCC(C(C6)O3)C#N" +U66 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2ccc3cc2c(c1)N4CCC(C4=O)NCCc5cncn5CC6=CCC(C(C6)O3)C#N" +U66 InChI InChI 1.03 "InChI=1S/C27H27N5O2/c28-14-20-5-4-18-12-26(20)34-22-7-6-19-2-1-3-25(23(19)13-22)32-11-9-24(27(32)33)30-10-8-21-15-29-17-31(21)16-18/h1-4,6-7,13,15,17,20,24,26,30H,5,8-12,16H2/t20-,24+,26?/m1/s1" +U66 InChIKey InChI 1.03 GBEQWWUQNVMGMR-LLHWJCAFSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -U66 acedrg 243 "dictionary generator" -U66 acedrg_database 11 "data source" -U66 rdkit 2017.03.2 "Chemoinformatics tool" -U66 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +U66 acedrg 326 "dictionary generator" +U66 acedrg_database 12 "data source" +U66 rdkit 2023.03.3 "Chemoinformatics tool" +U66 servalcat 0.4.120 'optimization tool' diff --git a/u/U6B.cif b/u/U6B.cif index 43f87feb2..b0e55bf01 100644 --- a/u/U6B.cif +++ b/u/U6B.cif @@ -7,137 +7,196 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -U6B U6B 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE NON-POLYMER 53 28 . +U6B U6B "4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE" NON-POLYMER 53 28 . data_comp_U6B loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -U6B C27 C CSP 0 25.625 76.779 36.355 -U6B C9 C C1 0 35.215 72.538 42.592 -U6B C23 C CR16 0 27.674 75.435 36.247 -U6B C25 C CR16 0 27.246 76.779 38.195 -U6B C22 C CR16 0 28.863 75.004 36.813 -U6B C26 C CR16 0 28.436 76.341 38.750 -U6B C2 C CR16 0 31.418 75.863 39.317 -U6B C4 C CR16 0 30.886 73.627 38.678 -U6B C1 C CR16 0 32.592 75.411 39.905 -U6B C5 C CR16 0 32.062 73.183 39.266 -U6B C24 C CR6 0 26.862 76.326 36.939 -U6B C21 C CR6 0 29.274 75.452 38.071 -U6B C3 C CR6 0 30.542 74.979 38.686 -U6B C6 C CR6 0 32.942 74.067 39.875 -U6B C12 C C 0 31.751 73.373 42.981 -U6B C15 C CH2 0 30.819 75.732 42.968 -U6B C19 C CH2 0 31.438 74.639 45.169 -U6B C16 C CH2 0 30.222 76.850 43.790 -U6B C18 C CH2 0 30.803 75.834 45.840 -U6B C14 C CT 0 30.887 74.405 43.749 -U6B C7 C CH2 0 34.201 73.571 40.538 -U6B C8 C CH1 0 33.916 72.855 41.869 -U6B N28 N NSP 0 24.618 77.124 35.921 -U6B N10 N NH1 0 36.069 71.680 42.154 -U6B N20 N NT3 1 29.514 73.808 43.838 -U6B N11 N NH1 0 33.046 73.659 42.721 -U6B O13 O O 0 31.230 72.321 42.582 -U6B O17 O O2 0 30.906 77.004 45.031 -U6B H9 H H 0 35.381 72.995 43.394 -U6B H23 H H 0 27.422 75.124 35.396 -U6B H25 H H 0 26.703 77.383 38.670 -U6B H22 H H 0 29.411 74.396 36.333 -U6B H26 H H 0 28.690 76.656 39.609 -U6B H2 H H 0 31.211 76.782 39.344 -U6B H4 H H 0 30.313 73.004 38.263 -U6B H1 H H 0 33.168 76.030 40.322 -U6B H5 H H 0 32.273 72.264 39.243 -U6B H151 H H 0 30.279 75.595 42.160 -U6B H152 H H 0 31.723 75.985 42.686 -U6B H191 H H 0 31.272 73.836 45.707 -U6B H192 H H 0 32.407 74.773 45.118 -U6B H161 H H 0 30.279 77.693 43.288 -U6B H162 H H 0 29.272 76.665 43.963 -U6B H181 H H 0 31.250 76.003 46.700 -U6B H182 H H 0 29.855 75.649 46.023 -U6B H71C H H 0 34.799 74.329 40.704 -U6B H72C H H 0 34.659 72.950 39.933 -U6B H8 H H 0 33.472 71.999 41.666 -U6B H10 H H 0 36.778 71.604 42.690 -U6B H201 H H 0 29.531 73.016 44.280 -U6B H202 H H 0 29.169 73.656 43.012 -U6B H203 H H 0 28.938 74.351 44.276 -U6B H11 H H 0 33.385 74.373 43.082 +U6B C27 C27 C CSP 0 25.420 76.395 36.193 +U6B C9 C9 C C1 0 35.323 72.711 42.525 +U6B C23 C23 C CR16 0 27.401 74.955 36.238 +U6B C25 C25 C CR16 0 27.173 76.685 37.878 +U6B C22 C22 C CR16 0 28.601 74.580 36.810 +U6B C26 C26 C CR16 0 28.378 76.306 38.436 +U6B C2 C2 C CR16 0 31.271 75.749 39.209 +U6B C4 C4 C CR16 0 30.843 73.497 38.570 +U6B C1 C1 C CR16 0 32.453 75.350 39.809 +U6B C5 C5 C CR16 0 32.023 73.104 39.178 +U6B C24 C24 C CR6 0 26.679 76.007 36.776 +U6B C21 C21 C CR6 0 29.150 75.268 37.899 +U6B C3 C3 C CR6 0 30.445 74.841 38.531 +U6B C6 C6 C CR6 0 32.853 74.020 39.812 +U6B C12 C12 C C 0 31.821 73.568 43.010 +U6B C15 C15 C CH2 0 30.917 75.949 43.182 +U6B C19 C19 C CH2 0 31.521 74.640 45.303 +U6B C16 C16 C CH2 0 30.431 77.076 44.073 +U6B C18 C18 C CH2 0 31.011 75.816 46.115 +U6B C14 C14 C CT 0 30.976 74.558 43.856 +U6B C7 C7 C CH2 0 34.136 73.589 40.487 +U6B C8 C8 C CH1 0 33.962 72.969 41.891 +U6B N28 N28 N NSP 0 24.421 76.702 35.730 +U6B N10 N10 N N21 0 35.907 71.535 42.463 +U6B N20 N20 N NT3 1 29.592 73.956 43.883 +U6B N11 N11 N NH1 0 33.135 73.808 42.755 +U6B O13 O13 O O 0 31.250 72.568 42.558 +U6B O17 O17 O O2 0 31.065 77.042 45.364 +U6B H9 H9 H H 0 35.751 73.422 42.974 +U6B H23 H23 H H 0 27.073 74.487 35.488 +U6B H25 H25 H H 0 26.689 77.403 38.252 +U6B H22 H22 H H 0 29.086 73.868 36.417 +U6B H26 H26 H H 0 28.698 76.785 39.188 +U6B H2 H2 H H 0 31.047 76.665 39.217 +U6B H4 H4 H H 0 30.311 72.842 38.149 +U6B H1 H1 H H 0 32.997 75.995 40.233 +U6B H5 H5 H H 0 32.268 72.192 39.166 +U6B H151 H151 H H 0 31.803 76.174 42.856 +U6B H152 H152 H H 0 30.331 75.885 42.412 +U6B H191 H191 H H 0 31.286 73.818 45.762 +U6B H192 H192 H H 0 32.489 74.687 45.266 +U6B H161 H161 H H 0 29.455 77.004 44.186 +U6B H162 H162 H H 0 30.626 77.938 43.641 +U6B H181 H181 H H 0 31.558 75.910 46.927 +U6B H182 H182 H H 0 30.081 75.642 46.392 +U6B H71C H71C H H 0 34.731 74.364 40.559 +U6B H72C H72C H H 0 34.586 72.934 39.915 +U6B H8 H8 H H 0 33.525 72.088 41.784 +U6B H10 H10 H H 0 36.693 71.420 42.841 +U6B H201 H201 H H 0 29.594 73.124 44.248 +U6B H202 H202 H H 0 29.254 73.858 43.045 +U6B H203 H203 H H 0 28.983 74.441 44.351 +U6B H11 H11 H H 0 33.529 74.497 43.104 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +U6B C27 C(C[6a]C[6a]2)(N) +U6B C9 C(CCHN)(NH)(H) +U6B C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +U6B C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +U6B C22 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +U6B C26 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +U6B C2 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +U6B C4 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +U6B C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +U6B C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +U6B C24 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +U6B C21 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +U6B C3 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +U6B C6 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +U6B C12 C(C[6]C[6]2N)(NCH)(O) +U6B C15 C[6](C[6]C[6]CN)(C[6]O[6]HH)(H)2{1|C<4>,2|H<1>} +U6B C19 C[6](C[6]C[6]CN)(C[6]O[6]HH)(H)2{1|C<4>,2|H<1>} +U6B C16 C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|N<4>,2|H<1>} +U6B C18 C[6](C[6]C[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,1|N<4>,2|H<1>} +U6B C14 C[6](C[6]C[6]HH)2(NH3)(CNO){1|O<2>,4|H<1>} +U6B C7 C(C[6a]C[6a]2)(CCHN)(H)2 +U6B C8 C(CC[6a]HH)(CHN)(NCH)(H) +U6B N28 N(CC[6a]) +U6B N10 N(CCH)(H) +U6B N20 N(C[6]C[6]2C)(H)3 +U6B N11 N(CC[6]O)(CCCH)(H) +U6B O13 O(CC[6]N) +U6B O17 O[6](C[6]C[6]HH)2{1|C<4>,4|H<1>} +U6B H9 H(CCN) +U6B H23 H(C[6a]C[6a]2) +U6B H25 H(C[6a]C[6a]2) +U6B H22 H(C[6a]C[6a]2) +U6B H26 H(C[6a]C[6a]2) +U6B H2 H(C[6a]C[6a]2) +U6B H4 H(C[6a]C[6a]2) +U6B H1 H(C[6a]C[6a]2) +U6B H5 H(C[6a]C[6a]2) +U6B H151 H(C[6]C[6]2H) +U6B H152 H(C[6]C[6]2H) +U6B H191 H(C[6]C[6]2H) +U6B H192 H(C[6]C[6]2H) +U6B H161 H(C[6]C[6]O[6]H) +U6B H162 H(C[6]C[6]O[6]H) +U6B H181 H(C[6]C[6]O[6]H) +U6B H182 H(C[6]C[6]O[6]H) +U6B H71C H(CC[6a]CH) +U6B H72C H(CC[6a]CH) +U6B H8 H(CCCN) +U6B H10 H(NC) +U6B H201 H(NC[6]HH) +U6B H202 H(NC[6]HH) +U6B H203 H(NC[6]HH) +U6B H11 H(NCC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -U6B C27 C24 SINGLE n 1.441 0.0112 1.441 0.0112 -U6B C27 N28 TRIPLE n 1.149 0.0200 1.149 0.0200 -U6B C9 C8 SINGLE n 1.520 0.0100 1.520 0.0100 -U6B C9 N10 DOUBLE n 1.288 0.0200 1.288 0.0200 -U6B C23 C22 DOUBLE y 1.381 0.0100 1.381 0.0100 -U6B C23 C24 SINGLE y 1.386 0.0109 1.386 0.0109 -U6B C25 C26 SINGLE y 1.381 0.0100 1.381 0.0100 -U6B C25 C24 DOUBLE y 1.386 0.0109 1.386 0.0109 -U6B C22 C21 SINGLE y 1.393 0.0100 1.393 0.0100 -U6B C26 C21 DOUBLE y 1.393 0.0100 1.393 0.0100 -U6B C2 C1 DOUBLE y 1.385 0.0100 1.385 0.0100 -U6B C2 C3 SINGLE y 1.391 0.0104 1.391 0.0104 -U6B C4 C5 SINGLE y 1.385 0.0100 1.385 0.0100 -U6B C4 C3 DOUBLE y 1.391 0.0104 1.391 0.0104 -U6B C1 C6 SINGLE y 1.385 0.0110 1.385 0.0110 -U6B C5 C6 DOUBLE y 1.385 0.0110 1.385 0.0110 -U6B C21 C3 SINGLE n 1.486 0.0100 1.486 0.0100 -U6B C6 C7 SINGLE n 1.508 0.0100 1.508 0.0100 -U6B C12 C14 SINGLE n 1.543 0.0100 1.543 0.0100 -U6B C12 N11 SINGLE n 1.343 0.0100 1.343 0.0100 -U6B C12 O13 DOUBLE n 1.236 0.0148 1.236 0.0148 -U6B C15 C16 SINGLE n 1.508 0.0100 1.508 0.0100 -U6B C15 C14 SINGLE n 1.537 0.0100 1.537 0.0100 -U6B C19 C18 SINGLE n 1.508 0.0100 1.508 0.0100 -U6B C19 C14 SINGLE n 1.537 0.0100 1.537 0.0100 -U6B C16 O17 SINGLE n 1.423 0.0100 1.423 0.0100 -U6B C18 O17 SINGLE n 1.423 0.0100 1.423 0.0100 -U6B C14 N20 SINGLE n 1.495 0.0111 1.495 0.0111 -U6B C7 C8 SINGLE n 1.536 0.0102 1.536 0.0102 -U6B C8 N11 SINGLE n 1.454 0.0100 1.454 0.0100 -U6B C9 H9 SINGLE n 1.082 0.0130 0.938 0.0120 -U6B C23 H23 SINGLE n 1.082 0.0130 0.941 0.0168 -U6B C25 H25 SINGLE n 1.082 0.0130 0.941 0.0168 -U6B C22 H22 SINGLE n 1.082 0.0130 0.949 0.0126 -U6B C26 H26 SINGLE n 1.082 0.0130 0.949 0.0126 -U6B C2 H2 SINGLE n 1.082 0.0130 0.943 0.0170 -U6B C4 H4 SINGLE n 1.082 0.0130 0.943 0.0170 -U6B C1 H1 SINGLE n 1.082 0.0130 0.943 0.0173 -U6B C5 H5 SINGLE n 1.082 0.0130 0.943 0.0173 -U6B C15 H151 SINGLE n 1.089 0.0100 0.981 0.0170 -U6B C15 H152 SINGLE n 1.089 0.0100 0.981 0.0170 -U6B C19 H191 SINGLE n 1.089 0.0100 0.981 0.0170 -U6B C19 H192 SINGLE n 1.089 0.0100 0.981 0.0170 -U6B C16 H161 SINGLE n 1.089 0.0100 0.983 0.0138 -U6B C16 H162 SINGLE n 1.089 0.0100 0.983 0.0138 -U6B C18 H181 SINGLE n 1.089 0.0100 0.983 0.0138 -U6B C18 H182 SINGLE n 1.089 0.0100 0.983 0.0138 -U6B C7 H71C SINGLE n 1.089 0.0100 0.980 0.0164 -U6B C7 H72C SINGLE n 1.089 0.0100 0.980 0.0164 -U6B C8 H8 SINGLE n 1.089 0.0100 0.987 0.0159 -U6B N10 H10 SINGLE n 1.016 0.0100 0.892 0.0200 -U6B N20 H201 SINGLE n 1.036 0.0160 0.907 0.0200 -U6B N20 H202 SINGLE n 1.036 0.0160 0.907 0.0200 -U6B N20 H203 SINGLE n 1.036 0.0160 0.907 0.0200 -U6B N11 H11 SINGLE n 1.016 0.0100 0.869 0.0200 +U6B C27 C24 SINGLE n 1.440 0.0107 1.440 0.0107 +U6B C27 N28 TRIPLE n 1.143 0.0104 1.143 0.0104 +U6B C9 C8 SINGLE n 1.521 0.0129 1.521 0.0129 +U6B C9 N10 DOUBLE n 1.314 0.0200 1.314 0.0200 +U6B C23 C22 DOUBLE y 1.381 0.0100 1.381 0.0100 +U6B C23 C24 SINGLE y 1.388 0.0115 1.388 0.0115 +U6B C25 C26 SINGLE y 1.381 0.0100 1.381 0.0100 +U6B C25 C24 DOUBLE y 1.388 0.0115 1.388 0.0115 +U6B C22 C21 SINGLE y 1.394 0.0100 1.394 0.0100 +U6B C26 C21 DOUBLE y 1.394 0.0100 1.394 0.0100 +U6B C2 C1 DOUBLE y 1.385 0.0100 1.385 0.0100 +U6B C2 C3 SINGLE y 1.393 0.0121 1.393 0.0121 +U6B C4 C5 SINGLE y 1.385 0.0100 1.385 0.0100 +U6B C4 C3 DOUBLE y 1.393 0.0121 1.393 0.0121 +U6B C1 C6 SINGLE y 1.390 0.0116 1.390 0.0116 +U6B C5 C6 DOUBLE y 1.390 0.0116 1.390 0.0116 +U6B C21 C3 SINGLE n 1.486 0.0108 1.486 0.0108 +U6B C6 C7 SINGLE n 1.509 0.0100 1.509 0.0100 +U6B C12 C14 SINGLE n 1.541 0.0100 1.541 0.0100 +U6B C12 N11 SINGLE n 1.341 0.0122 1.341 0.0122 +U6B C12 O13 DOUBLE n 1.229 0.0152 1.229 0.0152 +U6B C15 C16 SINGLE n 1.508 0.0137 1.508 0.0137 +U6B C15 C14 SINGLE n 1.538 0.0100 1.538 0.0100 +U6B C19 C18 SINGLE n 1.508 0.0137 1.508 0.0137 +U6B C19 C14 SINGLE n 1.538 0.0100 1.538 0.0100 +U6B C16 O17 SINGLE n 1.422 0.0170 1.422 0.0170 +U6B C18 O17 SINGLE n 1.422 0.0170 1.422 0.0170 +U6B C14 N20 SINGLE n 1.501 0.0100 1.501 0.0100 +U6B C7 C8 SINGLE n 1.538 0.0126 1.538 0.0126 +U6B C8 N11 SINGLE n 1.453 0.0100 1.453 0.0100 +U6B C9 H9 SINGLE n 1.085 0.0150 0.944 0.0200 +U6B C23 H23 SINGLE n 1.085 0.0150 0.943 0.0163 +U6B C25 H25 SINGLE n 1.085 0.0150 0.943 0.0163 +U6B C22 H22 SINGLE n 1.085 0.0150 0.948 0.0146 +U6B C26 H26 SINGLE n 1.085 0.0150 0.948 0.0146 +U6B C2 H2 SINGLE n 1.085 0.0150 0.944 0.0150 +U6B C4 H4 SINGLE n 1.085 0.0150 0.944 0.0150 +U6B C1 H1 SINGLE n 1.085 0.0150 0.944 0.0143 +U6B C5 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +U6B C15 H151 SINGLE n 1.092 0.0100 0.970 0.0100 +U6B C15 H152 SINGLE n 1.092 0.0100 0.970 0.0100 +U6B C19 H191 SINGLE n 1.092 0.0100 0.970 0.0100 +U6B C19 H192 SINGLE n 1.092 0.0100 0.970 0.0100 +U6B C16 H161 SINGLE n 1.092 0.0100 0.984 0.0183 +U6B C16 H162 SINGLE n 1.092 0.0100 0.984 0.0183 +U6B C18 H181 SINGLE n 1.092 0.0100 0.984 0.0183 +U6B C18 H182 SINGLE n 1.092 0.0100 0.984 0.0183 +U6B C7 H71C SINGLE n 1.092 0.0100 0.979 0.0110 +U6B C7 H72C SINGLE n 1.092 0.0100 0.979 0.0110 +U6B C8 H8 SINGLE n 1.092 0.0100 0.991 0.0200 +U6B N10 H10 SINGLE n 1.013 0.0120 0.880 0.0200 +U6B N20 H201 SINGLE n 1.018 0.0520 0.906 0.0200 +U6B N20 H202 SINGLE n 1.018 0.0520 0.906 0.0200 +U6B N20 H203 SINGLE n 1.018 0.0520 0.906 0.0200 +U6B N11 H11 SINGLE n 1.013 0.0120 0.865 0.0200 loop_ _chem_comp_angle.comp_id @@ -146,102 +205,102 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -U6B C24 C27 N28 177.968 1.50 -U6B C8 C9 N10 123.044 3.00 -U6B C8 C9 H9 117.095 2.53 -U6B N10 C9 H9 119.861 1.50 -U6B C22 C23 C24 119.849 1.50 -U6B C22 C23 H23 119.770 1.50 -U6B C24 C23 H23 120.380 1.50 -U6B C26 C25 C24 119.849 1.50 -U6B C26 C25 H25 119.770 1.50 -U6B C24 C25 H25 120.380 1.50 -U6B C23 C22 C21 121.265 1.50 -U6B C23 C22 H22 119.360 1.50 -U6B C21 C22 H22 119.375 1.50 -U6B C25 C26 C21 121.265 1.50 -U6B C25 C26 H26 119.360 1.50 -U6B C21 C26 H26 119.375 1.50 -U6B C1 C2 C3 121.077 1.50 -U6B C1 C2 H2 119.454 1.50 -U6B C3 C2 H2 119.469 1.50 -U6B C5 C4 C3 121.077 1.50 -U6B C5 C4 H4 119.454 1.50 -U6B C3 C4 H4 119.469 1.50 -U6B C2 C1 C6 121.286 1.50 -U6B C2 C1 H1 119.389 1.50 -U6B C6 C1 H1 119.324 1.50 -U6B C4 C5 C6 121.286 1.50 -U6B C4 C5 H5 119.389 1.50 -U6B C6 C5 H5 119.324 1.50 -U6B C27 C24 C23 119.997 1.50 -U6B C27 C24 C25 119.997 1.50 -U6B C23 C24 C25 120.007 1.50 -U6B C22 C21 C26 117.764 1.50 -U6B C22 C21 C3 121.118 1.50 -U6B C26 C21 C3 121.118 1.50 -U6B C2 C3 C4 117.575 1.50 -U6B C2 C3 C21 121.213 1.50 -U6B C4 C3 C21 121.213 1.50 -U6B C1 C6 C5 117.699 1.50 -U6B C1 C6 C7 121.150 1.50 -U6B C5 C6 C7 121.150 1.50 -U6B C14 C12 N11 118.773 1.51 -U6B C14 C12 O13 120.209 1.50 -U6B N11 C12 O13 121.017 2.40 -U6B C16 C15 C14 111.124 1.57 -U6B C16 C15 H151 109.564 1.50 -U6B C16 C15 H152 109.564 1.50 -U6B C14 C15 H151 108.766 1.50 -U6B C14 C15 H152 108.766 1.50 -U6B H151 C15 H152 108.019 1.50 -U6B C18 C19 C14 111.124 1.57 -U6B C18 C19 H191 109.564 1.50 -U6B C18 C19 H192 109.564 1.50 -U6B C14 C19 H191 108.766 1.50 -U6B C14 C19 H192 108.766 1.50 -U6B H191 C19 H192 108.019 1.50 -U6B C15 C16 O17 110.817 1.50 -U6B C15 C16 H161 109.639 1.50 -U6B C15 C16 H162 109.639 1.50 -U6B O17 C16 H161 109.025 1.50 -U6B O17 C16 H162 109.025 1.50 -U6B H161 C16 H162 108.090 1.50 -U6B C19 C18 O17 110.817 1.50 -U6B C19 C18 H181 109.639 1.50 -U6B C19 C18 H182 109.639 1.50 -U6B O17 C18 H181 109.025 1.50 -U6B O17 C18 H182 109.025 1.50 -U6B H181 C18 H182 108.090 1.50 -U6B C12 C14 C15 109.053 2.87 -U6B C12 C14 C19 109.053 2.87 -U6B C12 C14 N20 105.294 1.50 -U6B C15 C14 C19 109.577 1.50 -U6B C15 C14 N20 109.381 1.50 -U6B C19 C14 N20 109.381 1.50 -U6B C6 C7 C8 113.420 1.89 -U6B C6 C7 H71C 108.862 1.50 -U6B C6 C7 H72C 108.862 1.50 -U6B C8 C7 H71C 108.793 1.50 -U6B C8 C7 H72C 108.793 1.50 -U6B H71C C7 H72C 107.782 1.50 -U6B C9 C8 C7 110.454 1.88 -U6B C9 C8 N11 110.435 1.50 -U6B C9 C8 H8 107.912 1.50 -U6B C7 C8 N11 111.151 1.50 -U6B C7 C8 H8 108.240 1.50 -U6B N11 C8 H8 108.209 1.50 -U6B C9 N10 H10 112.238 3.00 -U6B C14 N20 H201 111.352 2.46 -U6B C14 N20 H202 111.352 2.46 -U6B C14 N20 H203 111.352 2.46 -U6B H201 N20 H202 108.195 2.48 -U6B H201 N20 H203 108.195 2.48 -U6B H202 N20 H203 108.195 2.48 -U6B C12 N11 C8 122.635 1.50 -U6B C12 N11 H11 118.070 2.35 -U6B C8 N11 H11 119.294 1.91 -U6B C16 O17 C18 110.807 1.50 +U6B C24 C27 N28 180.000 3.00 +U6B C8 C9 N10 121.823 3.00 +U6B C8 C9 H9 118.445 3.00 +U6B N10 C9 H9 119.732 2.31 +U6B C22 C23 C24 119.806 1.50 +U6B C22 C23 H23 119.824 1.50 +U6B C24 C23 H23 120.370 1.50 +U6B C26 C25 C24 119.806 1.50 +U6B C26 C25 H25 119.824 1.50 +U6B C24 C25 H25 120.370 1.50 +U6B C23 C22 C21 121.252 1.50 +U6B C23 C22 H22 119.363 1.50 +U6B C21 C22 H22 119.386 1.50 +U6B C25 C26 C21 121.252 1.50 +U6B C25 C26 H26 119.363 1.50 +U6B C21 C26 H26 119.386 1.50 +U6B C1 C2 C3 121.056 1.50 +U6B C1 C2 H2 119.461 1.50 +U6B C3 C2 H2 119.484 1.50 +U6B C5 C4 C3 121.056 1.50 +U6B C5 C4 H4 119.461 1.50 +U6B C3 C4 H4 119.484 1.50 +U6B C2 C1 C6 121.222 1.50 +U6B C2 C1 H1 119.430 1.50 +U6B C6 C1 H1 119.348 1.50 +U6B C4 C5 C6 121.222 1.50 +U6B C4 C5 H5 119.430 1.50 +U6B C6 C5 H5 119.348 1.50 +U6B C27 C24 C23 119.979 1.50 +U6B C27 C24 C25 119.979 1.50 +U6B C23 C24 C25 120.042 1.50 +U6B C22 C21 C26 117.843 1.50 +U6B C22 C21 C3 121.079 1.50 +U6B C26 C21 C3 121.079 1.50 +U6B C2 C3 C4 117.647 1.50 +U6B C2 C3 C21 121.177 1.50 +U6B C4 C3 C21 121.177 1.50 +U6B C1 C6 C5 117.798 1.50 +U6B C1 C6 C7 121.101 1.50 +U6B C5 C6 C7 121.101 1.50 +U6B C14 C12 N11 119.150 3.00 +U6B C14 C12 O13 119.194 1.50 +U6B N11 C12 O13 121.656 1.50 +U6B C16 C15 C14 113.644 2.14 +U6B C16 C15 H151 109.283 1.50 +U6B C16 C15 H152 109.283 1.50 +U6B C14 C15 H151 109.610 3.00 +U6B C14 C15 H152 109.610 3.00 +U6B H151 C15 H152 108.004 1.50 +U6B C18 C19 C14 113.644 2.14 +U6B C18 C19 H191 109.283 1.50 +U6B C18 C19 H192 109.283 1.50 +U6B C14 C19 H191 109.610 3.00 +U6B C14 C19 H192 109.610 3.00 +U6B H191 C19 H192 108.004 1.50 +U6B C15 C16 O17 110.876 1.61 +U6B C15 C16 H161 109.222 1.50 +U6B C15 C16 H162 109.222 1.50 +U6B O17 C16 H161 109.151 1.50 +U6B O17 C16 H162 109.151 1.50 +U6B H161 C16 H162 108.107 1.50 +U6B C19 C18 O17 110.876 1.61 +U6B C19 C18 H181 109.222 1.50 +U6B C19 C18 H182 109.222 1.50 +U6B O17 C18 H181 109.151 1.50 +U6B O17 C18 H182 109.151 1.50 +U6B H181 C18 H182 108.107 1.50 +U6B C12 C14 C15 110.645 1.50 +U6B C12 C14 C19 110.645 1.50 +U6B C12 C14 N20 104.516 1.50 +U6B C15 C14 C19 111.080 1.50 +U6B C15 C14 N20 109.211 1.50 +U6B C19 C14 N20 109.211 1.50 +U6B C6 C7 C8 113.384 2.65 +U6B C6 C7 H71C 108.859 1.50 +U6B C6 C7 H72C 108.859 1.50 +U6B C8 C7 H71C 108.762 1.50 +U6B C8 C7 H72C 108.762 1.50 +U6B H71C C7 H72C 107.843 2.16 +U6B C9 C8 C7 110.408 3.00 +U6B C9 C8 N11 110.516 3.00 +U6B C9 C8 H8 108.058 2.20 +U6B C7 C8 N11 111.215 1.70 +U6B C7 C8 H8 108.323 1.74 +U6B N11 C8 H8 108.164 1.50 +U6B C9 N10 H10 119.528 3.00 +U6B C14 N20 H201 111.430 3.00 +U6B C14 N20 H202 111.430 3.00 +U6B C14 N20 H203 111.430 3.00 +U6B H201 N20 H202 108.334 3.00 +U6B H201 N20 H203 108.334 3.00 +U6B H202 N20 H203 108.334 3.00 +U6B C12 N11 C8 121.074 1.50 +U6B C12 N11 H11 120.207 1.50 +U6B C8 N11 H11 118.719 3.00 +U6B C16 O17 C18 110.721 3.00 loop_ _chem_comp_tor.comp_id @@ -253,34 +312,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -U6B other_tor_1 N28 C27 C24 C23 90.000 10.0 1 -U6B sp2_sp2_3 C22 C21 C3 C2 180.000 5.0 2 -U6B sp2_sp3_8 C1 C6 C7 C8 -90.000 10.0 6 -U6B sp2_sp3_13 N11 C12 C14 N20 0.000 10.0 6 -U6B sp2_sp2_9 O13 C12 N11 C8 0.000 5.0 2 -U6B sp3_sp3_1 C14 C15 C16 O17 60.000 10.0 3 -U6B sp3_sp3_37 C12 C14 C15 C16 60.000 10.0 3 -U6B sp3_sp3_16 O17 C18 C19 C14 -60.000 10.0 3 -U6B sp3_sp3_31 C12 C14 C19 C18 180.000 10.0 3 -U6B sp3_sp3_10 C15 C16 O17 C18 -60.000 10.0 3 -U6B sp3_sp3_13 C19 C18 O17 C16 60.000 10.0 3 -U6B sp3_sp3_46 C12 C14 N20 H201 60.000 10.0 3 -U6B sp2_sp3_1 N10 C9 C8 C7 0.000 10.0 6 -U6B sp2_sp2_1 C8 C9 N10 H10 180.000 5.0 2 -U6B sp3_sp3_52 C6 C7 C8 C9 180.000 10.0 3 -U6B sp2_sp3_19 C12 N11 C8 C9 0.000 10.0 6 -U6B const_42 C22 C23 C24 C27 180.000 10.0 2 -U6B const_21 C21 C22 C23 C24 0.000 10.0 2 -U6B const_39 C27 C24 C25 C26 180.000 10.0 2 -U6B const_33 C24 C25 C26 C21 0.000 10.0 2 -U6B const_25 C26 C21 C22 C23 0.000 10.0 2 -U6B const_29 C22 C21 C26 C25 0.000 10.0 2 -U6B const_45 C1 C2 C3 C4 0.000 10.0 2 -U6B const_sp2_sp2_1 C6 C1 C2 C3 0.000 5.0 2 -U6B const_17 C2 C3 C4 C5 0.000 10.0 2 -U6B const_13 C3 C4 C5 C6 0.000 10.0 2 -U6B const_sp2_sp2_6 C2 C1 C6 C7 180.000 5.0 2 -U6B const_10 C4 C5 C6 C7 180.000 10.0 2 +U6B sp2_sp2_1 C22 C21 C3 C2 180.000 5.0 2 +U6B sp2_sp3_1 C1 C6 C7 C8 -90.000 20.0 6 +U6B sp2_sp3_2 N11 C12 C14 N20 0.000 20.0 6 +U6B sp2_sp2_2 O13 C12 N11 C8 0.000 5.0 2 +U6B sp3_sp3_1 C14 C15 C16 O17 60.000 10.0 3 +U6B sp3_sp3_2 C12 C14 C15 C16 60.000 10.0 3 +U6B sp3_sp3_3 O17 C18 C19 C14 -60.000 10.0 3 +U6B sp3_sp3_4 C12 C14 C19 C18 180.000 10.0 3 +U6B sp3_sp3_5 C15 C16 O17 C18 -60.000 10.0 3 +U6B sp3_sp3_6 C19 C18 O17 C16 60.000 10.0 3 +U6B sp3_sp3_7 C12 C14 N20 H201 60.000 10.0 3 +U6B sp2_sp3_3 N10 C9 C8 C7 0.000 20.0 6 +U6B sp2_sp2_3 C8 C9 N10 H10 180.000 5.0 2 +U6B sp3_sp3_8 C6 C7 C8 C9 180.000 10.0 3 +U6B sp2_sp3_4 C12 N11 C8 C9 0.000 20.0 6 +U6B const_0 C22 C23 C24 C27 180.000 0.0 1 +U6B const_1 C21 C22 C23 C24 0.000 0.0 1 +U6B const_2 C27 C24 C25 C26 180.000 0.0 1 +U6B const_3 C24 C25 C26 C21 0.000 0.0 1 +U6B const_4 C26 C21 C22 C23 0.000 0.0 1 +U6B const_5 C22 C21 C26 C25 0.000 0.0 1 +U6B const_6 C1 C2 C3 C4 0.000 0.0 1 +U6B const_7 C6 C1 C2 C3 0.000 0.0 1 +U6B const_8 C2 C3 C4 C5 0.000 0.0 1 +U6B const_9 C3 C4 C5 C6 0.000 0.0 1 +U6B const_10 C2 C1 C6 C7 180.000 0.0 1 +U6B const_11 C4 C5 C6 C7 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -290,8 +348,8 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -U6B chir_1 C14 N20 C12 C15 both -U6B chir_2 C8 N11 C9 C7 positive +U6B chir_1 C8 N11 C9 C7 positive +U6B chir_2 C14 N20 C12 C15 both loop_ _chem_comp_plane_atom.comp_id @@ -305,56 +363,80 @@ U6B plan-1 C24 0.020 U6B plan-1 C25 0.020 U6B plan-1 C26 0.020 U6B plan-1 C27 0.020 -U6B plan-1 C3 0.020 +U6B plan-1 C3 0.020 U6B plan-1 H22 0.020 U6B plan-1 H23 0.020 U6B plan-1 H25 0.020 U6B plan-1 H26 0.020 -U6B plan-2 C1 0.020 -U6B plan-2 C2 0.020 +U6B plan-2 C1 0.020 +U6B plan-2 C2 0.020 U6B plan-2 C21 0.020 -U6B plan-2 C3 0.020 -U6B plan-2 C4 0.020 -U6B plan-2 C5 0.020 -U6B plan-2 C6 0.020 -U6B plan-2 C7 0.020 -U6B plan-2 H1 0.020 -U6B plan-2 H2 0.020 -U6B plan-2 H4 0.020 -U6B plan-2 H5 0.020 -U6B plan-3 C8 0.020 -U6B plan-3 C9 0.020 -U6B plan-3 H9 0.020 +U6B plan-2 C3 0.020 +U6B plan-2 C4 0.020 +U6B plan-2 C5 0.020 +U6B plan-2 C6 0.020 +U6B plan-2 C7 0.020 +U6B plan-2 H1 0.020 +U6B plan-2 H2 0.020 +U6B plan-2 H4 0.020 +U6B plan-2 H5 0.020 +U6B plan-3 C8 0.020 +U6B plan-3 C9 0.020 +U6B plan-3 H9 0.020 U6B plan-3 N10 0.020 U6B plan-4 C12 0.020 U6B plan-4 C14 0.020 U6B plan-4 N11 0.020 U6B plan-4 O13 0.020 U6B plan-5 C12 0.020 -U6B plan-5 C8 0.020 +U6B plan-5 C8 0.020 U6B plan-5 H11 0.020 U6B plan-5 N11 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +U6B ring-1 C23 YES +U6B ring-1 C25 YES +U6B ring-1 C22 YES +U6B ring-1 C26 YES +U6B ring-1 C24 YES +U6B ring-1 C21 YES +U6B ring-2 C2 YES +U6B ring-2 C4 YES +U6B ring-2 C1 YES +U6B ring-2 C5 YES +U6B ring-2 C3 YES +U6B ring-2 C6 YES +U6B ring-3 C15 NO +U6B ring-3 C19 NO +U6B ring-3 C16 NO +U6B ring-3 C18 NO +U6B ring-3 C14 NO +U6B ring-3 O17 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -U6B SMILES ACDLabs 12.01 O=C(NC(C=[N@H])Cc2ccc(c1ccc(C#N)cc1)cc2)C3(N)CCOCC3 -U6B InChI InChI 1.03 InChI=1S/C22H24N4O2/c23-14-17-3-7-19(8-4-17)18-5-1-16(2-6-18)13-20(15-24)26-21(27)22(25)9-11-28-12-10-22/h1-8,15,20,24H,9-13,25H2,(H,26,27)/b24-15+/t20-/m0/s1 -U6B InChIKey InChI 1.03 DARWOCJYMDFZES-UDIPQKBFSA-N -U6B SMILES_CANONICAL CACTVS 3.385 NC1(CCOCC1)C(=O)N[C@@H](Cc2ccc(cc2)c3ccc(cc3)C#N)C=N -U6B SMILES CACTVS 3.385 NC1(CCOCC1)C(=O)N[CH](Cc2ccc(cc2)c3ccc(cc3)C#N)C=N +U6B SMILES ACDLabs 12.01 "O=C(NC(C=[N@H])Cc2ccc(c1ccc(C#N)cc1)cc2)C3(N)CCOCC3" +U6B InChI InChI 1.03 "InChI=1S/C22H24N4O2/c23-14-17-3-7-19(8-4-17)18-5-1-16(2-6-18)13-20(15-24)26-21(27)22(25)9-11-28-12-10-22/h1-8,15,20,24H,9-13,25H2,(H,26,27)/b24-15+/t20-/m0/s1" +U6B InChIKey InChI 1.03 DARWOCJYMDFZES-UDIPQKBFSA-N +U6B SMILES_CANONICAL CACTVS 3.385 "NC1(CCOCC1)C(=O)N[C@@H](Cc2ccc(cc2)c3ccc(cc3)C#N)C=N" +U6B SMILES CACTVS 3.385 "NC1(CCOCC1)C(=O)N[CH](Cc2ccc(cc2)c3ccc(cc3)C#N)C=N" U6B SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[H]/N=C/[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)C3(CCOCC3)N" -U6B SMILES "OpenEye OEToolkits" 1.9.2 c1cc(ccc1CC(C=N)NC(=O)C2(CCOCC2)N)c3ccc(cc3)C#N +U6B SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CC(C=N)NC(=O)C2(CCOCC2)N)c3ccc(cc3)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -U6B acedrg 243 "dictionary generator" -U6B acedrg_database 11 "data source" -U6B rdkit 2017.03.2 "Chemoinformatics tool" -U6B refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +U6B acedrg 326 "dictionary generator" +U6B acedrg_database 12 "data source" +U6B rdkit 2023.03.3 "Chemoinformatics tool" +U6B servalcat 0.4.120 'optimization tool' diff --git a/u/U75.cif b/u/U75.cif index cd8d64493..2f55008e5 100644 --- a/u/U75.cif +++ b/u/U75.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,133 +7,191 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -U75 U75 "4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-5-methoxy-phenyl]benzoic acid" NON-POLYMER 51 30 . -# +U75 U75 "4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-5-methoxy-phenyl]benzoic acid" NON-POLYMER 51 30 . + data_comp_U75 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -U75 C4 C CR6 0 6.057 29.237 5.686 -U75 C5 C CR6 0 4.729 29.205 5.259 -U75 C6 C CR6 0 4.287 28.087 4.475 -U75 N1 N NRD6 0 5.141 27.100 4.166 -U75 N3 N NRD6 0 6.887 28.231 5.357 -U75 CAI C CH3 0 6.970 31.585 5.714 -U75 CAH C CH2 0 6.671 30.338 6.511 -U75 C2 C CR6 0 6.408 27.202 4.615 -U75 NAJ N NH2 0 7.251 26.216 4.303 -U75 NAG N NH2 0 3.026 27.981 4.026 -U75 CAK C CSP 0 3.815 30.268 5.591 -U75 CAL C CSP 0 3.140 31.222 5.856 -U75 CAM C CH2 0 2.318 32.422 6.046 -U75 CAN C CR6 0 2.997 33.383 7.011 -U75 CAO C CR16 0 4.259 33.899 6.723 -U75 CAS C CR16 0 2.373 33.762 8.194 -U75 CAR C CR6 0 2.995 34.639 9.074 -U75 OBB O O2 0 2.359 35.002 10.239 -U75 CBC C CH3 0 2.860 34.468 11.461 -U75 CAQ C CR16 0 4.255 35.150 8.779 -U75 CAP C CR6 0 4.904 34.783 7.593 -U75 CAT C CR6 0 6.251 35.323 7.274 -U75 CAU C CR16 0 7.313 35.195 8.174 -U75 CAV C CR16 0 8.570 35.697 7.878 -U75 CAW C CR6 0 8.804 36.342 6.670 -U75 CAZ C C 0 10.163 36.884 6.348 -U75 OBD O OC -1 10.691 37.652 7.173 -U75 OBA O O 0 10.687 36.537 5.275 -U75 CAX C CR16 0 7.759 36.475 5.764 -U75 CAY C CR16 0 6.502 35.973 6.062 -U75 H1 H H 0 7.164 32.319 6.320 -U75 H2 H H 0 6.201 31.814 5.166 -U75 H3 H H 0 7.739 31.427 5.141 -U75 H4 H H 0 7.505 30.011 6.911 -U75 H5 H H 0 6.061 30.567 7.244 -U75 H6 H H 0 7.752 25.857 4.927 -U75 H7 H H 0 7.302 25.931 3.475 -U75 H8 H H 0 2.692 28.606 3.509 -U75 H9 H H 0 2.539 27.287 4.251 -U75 H10 H H 0 1.441 32.176 6.400 -U75 H11 H H 0 2.179 32.874 5.191 -U75 H12 H H 0 4.687 33.644 5.921 -U75 H13 H H 0 1.517 33.420 8.401 -U75 H14 H H 0 3.773 34.770 11.596 -U75 H15 H H 0 2.841 33.497 11.422 -U75 H16 H H 0 2.305 34.773 12.197 -U75 H17 H H 0 4.674 35.747 9.382 -U75 H18 H H 0 7.170 34.760 9.000 -U75 H19 H H 0 9.269 35.599 8.500 -U75 H21 H H 0 7.903 36.910 4.942 -U75 H22 H H 0 5.803 36.072 5.436 +U75 C4 C1 C CR6 0 -4.455 -1.908 0.105 +U75 C5 C2 C CR6 0 -3.207 -1.344 0.368 +U75 C6 C3 C CR6 0 -3.010 -0.684 1.621 +U75 N1 N1 N N20 0 -4.010 -0.618 2.511 +U75 N3 N2 N N20 0 -5.443 -1.831 1.015 +U75 CAI C4 C CH3 0 -4.428 -4.099 -1.149 +U75 CAH C5 C CH2 0 -4.793 -2.630 -1.169 +U75 C2 C6 C CR6 0 -5.177 -1.190 2.173 +U75 NAJ N3 N NH2 0 -6.176 -1.116 3.081 +U75 NAG N4 N NH2 0 -1.850 -0.106 1.976 +U75 CAK C7 C CSP 0 -2.140 -1.420 -0.594 +U75 CAL C8 C CSP 0 -1.238 -1.464 -1.377 +U75 CAM C9 C CH2 0 -0.110 -1.491 -2.314 +U75 CAN C10 C CR6 0 0.775 -0.262 -2.152 +U75 CAO C11 C CR16 0 1.610 -0.141 -1.052 +U75 CAS C12 C CR16 0 0.745 0.760 -3.088 +U75 CAR C13 C CR6 0 1.547 1.876 -2.942 +U75 OBB O1 O O 0 1.361 2.779 -3.999 +U75 CBC C14 C CH3 0 2.115 3.992 -4.092 +U75 CAQ C15 C CR16 0 2.386 1.982 -1.831 +U75 CAP C16 C CR6 0 2.462 0.959 -0.870 +U75 CAT C17 C CR6 0 3.358 1.082 0.352 +U75 CAU C18 C CR16 0 4.529 1.860 0.339 +U75 CAV C19 C CR16 0 5.357 1.960 1.441 +U75 CAW C20 C CR6 0 5.074 1.264 2.610 +U75 CAZ C21 C C 0 5.991 1.369 3.827 +U75 OBD O2 O OC -1 7.006 2.113 3.767 +U75 OBA O3 O O 0 5.711 0.713 4.864 +U75 CAX C22 C CR16 0 3.936 0.468 2.642 +U75 CAY C23 C CR16 0 3.112 0.365 1.537 +U75 H1 H1 H H 0 -4.669 -4.505 -1.997 +U75 H2 H2 H H 0 -4.906 -4.542 -0.432 +U75 H3 H3 H H 0 -3.473 -4.194 -1.007 +U75 H4 H4 H H 0 -4.359 -2.184 -1.926 +U75 H5 H5 H H 0 -5.758 -2.553 -1.334 +U75 H6 H6 H H 0 -6.959 -1.475 2.908 +U75 H7 H7 H H 0 -6.050 -0.710 3.849 +U75 H8 H8 H H 0 -1.781 0.287 2.757 +U75 H9 H9 H H 0 -1.153 -0.107 1.450 +U75 H10 H10 H H 0 -0.457 -1.533 -3.231 +U75 H11 H11 H H 0 0.422 -2.299 -2.150 +U75 H12 H12 H H 0 1.625 -0.847 -0.432 +U75 H13 H13 H H 0 0.175 0.688 -3.838 +U75 H14 H14 H H 0 1.936 4.546 -3.315 +U75 H15 H15 H H 0 1.858 4.471 -4.897 +U75 H16 H16 H H 0 3.062 3.782 -4.130 +U75 H17 H17 H H 0 2.929 2.749 -1.735 +U75 H18 H18 H H 0 4.755 2.348 -0.436 +U75 H19 H19 H H 0 6.122 2.505 1.391 +U75 H21 H21 H H 0 3.720 -0.014 3.421 +U75 H22 H22 H H 0 2.341 -0.174 1.604 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +U75 C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH){1|N<2>,2|N<3>} +U75 C5 C[6a](C[6a]N[6a]C)(C[6a]N[6a]N)(CC){1|C<3>} +U75 C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<4>,1|N<2>,1|N<3>} +U75 N1 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +U75 N3 N[6a](C[6a]C[6a]C)(C[6a]N[6a]N){1|C<2>,1|C<3>} +U75 CAI C(CC[6a]HH)(H)3 +U75 CAH C(C[6a]C[6a]N[6a])(CH3)(H)2 +U75 C2 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|C<4>,1|N<3>} +U75 NAJ N(C[6a]N[6a]2)(H)2 +U75 NAG N(C[6a]C[6a]N[6a])(H)2 +U75 CAK C(C[6a]C[6a]2)(CC) +U75 CAL C(CC[6a]HH)(CC[6a]) +U75 CAM C(C[6a]C[6a]2)(CC)(H)2 +U75 CAN C[6a](C[6a]C[6a]H)2(CCHH){1|O<2>,2|C<3>} +U75 CAO C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +U75 CAS C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +U75 CAR C[6a](C[6a]C[6a]H)2(OC){1|C<4>,2|C<3>} +U75 OBB O(C[6a]C[6a]2)(CH3) +U75 CBC C(OC[6a])(H)3 +U75 CAQ C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(H){2|H<1>,3|C<3>} +U75 CAP C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>} +U75 CAT C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +U75 CAU C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +U75 CAV C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +U75 CAW C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>} +U75 CAZ C(C[6a]C[6a]2)(O)2 +U75 OBD O(CC[6a]O) +U75 OBA O(CC[6a]O) +U75 CAX C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +U75 CAY C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +U75 H1 H(CCHH) +U75 H2 H(CCHH) +U75 H3 H(CCHH) +U75 H4 H(CC[6a]CH) +U75 H5 H(CC[6a]CH) +U75 H6 H(NC[6a]H) +U75 H7 H(NC[6a]H) +U75 H8 H(NC[6a]H) +U75 H9 H(NC[6a]H) +U75 H10 H(CC[6a]CH) +U75 H11 H(CC[6a]CH) +U75 H12 H(C[6a]C[6a]2) +U75 H13 H(C[6a]C[6a]2) +U75 H14 H(CHHO) +U75 H15 H(CHHO) +U75 H16 H(CHHO) +U75 H17 H(C[6a]C[6a]2) +U75 H18 H(C[6a]C[6a]2) +U75 H19 H(C[6a]C[6a]2) +U75 H21 H(C[6a]C[6a]2) +U75 H22 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -U75 C6 NAG SINGLE n 1.343 0.0100 1.343 0.0100 -U75 C6 N1 DOUBLE y 1.339 0.0100 1.339 0.0100 -U75 N1 C2 SINGLE y 1.342 0.0100 1.342 0.0100 -U75 C2 NAJ SINGLE n 1.334 0.0100 1.334 0.0100 -U75 C5 C6 SINGLE y 1.433 0.0100 1.433 0.0100 -U75 N3 C2 DOUBLE y 1.350 0.0100 1.350 0.0100 -U75 CAZ OBA DOUBLE n 1.244 0.0200 1.244 0.0200 -U75 C5 CAK SINGLE n 1.439 0.0120 1.439 0.0120 -U75 C4 C5 DOUBLE y 1.376 0.0200 1.376 0.0200 -U75 C4 N3 SINGLE y 1.339 0.0100 1.339 0.0100 -U75 CAX CAY DOUBLE y 1.382 0.0104 1.382 0.0104 -U75 CAW CAX SINGLE y 1.385 0.0114 1.385 0.0114 -U75 CAK CAL TRIPLE n 1.195 0.0100 1.195 0.0100 -U75 C4 CAH SINGLE n 1.504 0.0100 1.504 0.0100 -U75 CAT CAY SINGLE y 1.392 0.0129 1.392 0.0129 -U75 CAL CAM SINGLE n 1.466 0.0100 1.466 0.0100 -U75 CAW CAZ SINGLE n 1.498 0.0200 1.498 0.0200 -U75 CAZ OBD SINGLE n 1.244 0.0200 1.244 0.0200 -U75 CAI CAH SINGLE n 1.509 0.0200 1.509 0.0200 -U75 CAV CAW DOUBLE y 1.385 0.0114 1.385 0.0114 -U75 CAM CAN SINGLE n 1.520 0.0100 1.520 0.0100 -U75 CAN CAO DOUBLE y 1.390 0.0100 1.390 0.0100 -U75 CAO CAP SINGLE y 1.395 0.0100 1.395 0.0100 -U75 CAN CAS SINGLE y 1.386 0.0100 1.386 0.0100 -U75 CAP CAT SINGLE n 1.486 0.0100 1.486 0.0100 -U75 CAT CAU DOUBLE y 1.392 0.0129 1.392 0.0129 -U75 CAQ CAP DOUBLE y 1.398 0.0100 1.398 0.0100 -U75 CAU CAV SINGLE y 1.382 0.0104 1.382 0.0104 -U75 CAS CAR DOUBLE y 1.386 0.0100 1.386 0.0100 -U75 CAR CAQ SINGLE y 1.387 0.0100 1.387 0.0100 -U75 CAR OBB SINGLE n 1.375 0.0133 1.375 0.0133 -U75 OBB CBC SINGLE n 1.424 0.0117 1.424 0.0117 -U75 CAI H1 SINGLE n 1.089 0.0100 0.972 0.0140 -U75 CAI H2 SINGLE n 1.089 0.0100 0.972 0.0140 -U75 CAI H3 SINGLE n 1.089 0.0100 0.972 0.0140 -U75 CAH H4 SINGLE n 1.089 0.0100 0.981 0.0150 -U75 CAH H5 SINGLE n 1.089 0.0100 0.981 0.0150 -U75 NAJ H6 SINGLE n 1.016 0.0100 0.877 0.0200 -U75 NAJ H7 SINGLE n 1.016 0.0100 0.877 0.0200 -U75 NAG H8 SINGLE n 1.016 0.0100 0.877 0.0200 -U75 NAG H9 SINGLE n 1.016 0.0100 0.877 0.0200 -U75 CAM H10 SINGLE n 1.089 0.0100 0.977 0.0103 -U75 CAM H11 SINGLE n 1.089 0.0100 0.977 0.0103 -U75 CAO H12 SINGLE n 1.082 0.0130 0.944 0.0200 -U75 CAS H13 SINGLE n 1.082 0.0130 0.945 0.0164 -U75 CBC H14 SINGLE n 1.089 0.0100 0.971 0.0157 -U75 CBC H15 SINGLE n 1.089 0.0100 0.971 0.0157 -U75 CBC H16 SINGLE n 1.089 0.0100 0.971 0.0157 -U75 CAQ H17 SINGLE n 1.082 0.0130 0.946 0.0100 -U75 CAU H18 SINGLE n 1.082 0.0130 0.944 0.0200 -U75 CAV H19 SINGLE n 1.082 0.0130 0.941 0.0168 -U75 CAX H21 SINGLE n 1.082 0.0130 0.941 0.0168 -U75 CAY H22 SINGLE n 1.082 0.0130 0.944 0.0200 +U75 C6 NAG SINGLE n 1.340 0.0100 1.340 0.0100 +U75 C6 N1 DOUBLE y 1.340 0.0100 1.340 0.0100 +U75 N1 C2 SINGLE y 1.343 0.0100 1.343 0.0100 +U75 C2 NAJ SINGLE n 1.350 0.0100 1.350 0.0100 +U75 C5 C6 SINGLE y 1.426 0.0115 1.426 0.0115 +U75 N3 C2 DOUBLE y 1.350 0.0100 1.350 0.0100 +U75 CAZ OBA DOUBLE n 1.255 0.0175 1.255 0.0175 +U75 C5 CAK SINGLE n 1.437 0.0100 1.437 0.0100 +U75 C4 C5 DOUBLE y 1.392 0.0100 1.392 0.0100 +U75 C4 N3 SINGLE y 1.344 0.0128 1.344 0.0128 +U75 CAX CAY DOUBLE y 1.382 0.0137 1.382 0.0137 +U75 CAW CAX SINGLE y 1.388 0.0140 1.388 0.0140 +U75 CAK CAL TRIPLE n 1.195 0.0153 1.195 0.0153 +U75 C4 CAH SINGLE n 1.501 0.0100 1.501 0.0100 +U75 CAT CAY SINGLE y 1.395 0.0130 1.395 0.0130 +U75 CAL CAM SINGLE n 1.466 0.0100 1.466 0.0100 +U75 CAW CAZ SINGLE n 1.507 0.0165 1.507 0.0165 +U75 CAZ OBD SINGLE n 1.255 0.0175 1.255 0.0175 +U75 CAI CAH SINGLE n 1.512 0.0200 1.512 0.0200 +U75 CAV CAW DOUBLE y 1.388 0.0140 1.388 0.0140 +U75 CAM CAN SINGLE n 1.521 0.0100 1.521 0.0100 +U75 CAN CAO DOUBLE y 1.388 0.0127 1.388 0.0127 +U75 CAO CAP SINGLE y 1.396 0.0100 1.396 0.0100 +U75 CAN CAS SINGLE y 1.388 0.0100 1.388 0.0100 +U75 CAP CAT SINGLE n 1.486 0.0138 1.486 0.0138 +U75 CAT CAU DOUBLE y 1.395 0.0130 1.395 0.0130 +U75 CAQ CAP DOUBLE y 1.398 0.0100 1.398 0.0100 +U75 CAU CAV SINGLE y 1.382 0.0137 1.382 0.0137 +U75 CAS CAR DOUBLE y 1.384 0.0108 1.384 0.0108 +U75 CAR CAQ SINGLE y 1.389 0.0100 1.389 0.0100 +U75 CAR OBB SINGLE n 1.377 0.0177 1.377 0.0177 +U75 OBB CBC SINGLE n 1.424 0.0142 1.424 0.0142 +U75 CAI H1 SINGLE n 1.092 0.0100 0.970 0.0138 +U75 CAI H2 SINGLE n 1.092 0.0100 0.970 0.0138 +U75 CAI H3 SINGLE n 1.092 0.0100 0.970 0.0138 +U75 CAH H4 SINGLE n 1.092 0.0100 0.981 0.0200 +U75 CAH H5 SINGLE n 1.092 0.0100 0.981 0.0200 +U75 NAJ H6 SINGLE n 1.013 0.0120 0.877 0.0200 +U75 NAJ H7 SINGLE n 1.013 0.0120 0.877 0.0200 +U75 NAG H8 SINGLE n 1.013 0.0120 0.875 0.0200 +U75 NAG H9 SINGLE n 1.013 0.0120 0.875 0.0200 +U75 CAM H10 SINGLE n 1.092 0.0100 0.981 0.0102 +U75 CAM H11 SINGLE n 1.092 0.0100 0.981 0.0102 +U75 CAO H12 SINGLE n 1.085 0.0150 0.943 0.0173 +U75 CAS H13 SINGLE n 1.085 0.0150 0.945 0.0144 +U75 CBC H14 SINGLE n 1.092 0.0100 0.971 0.0159 +U75 CBC H15 SINGLE n 1.092 0.0100 0.971 0.0159 +U75 CBC H16 SINGLE n 1.092 0.0100 0.971 0.0159 +U75 CAQ H17 SINGLE n 1.085 0.0150 0.946 0.0105 +U75 CAU H18 SINGLE n 1.085 0.0150 0.945 0.0145 +U75 CAV H19 SINGLE n 1.085 0.0150 0.942 0.0169 +U75 CAX H21 SINGLE n 1.085 0.0150 0.942 0.0169 +U75 CAY H22 SINGLE n 1.085 0.0150 0.945 0.0145 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -142,92 +199,93 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -U75 C5 C4 N3 120.348 1.50 -U75 C5 C4 CAH 123.654 3.00 -U75 N3 C4 CAH 115.998 1.50 -U75 C6 C5 CAK 120.054 1.50 -U75 C6 C5 C4 119.892 1.50 -U75 CAK C5 C4 120.054 1.50 -U75 NAG C6 N1 117.395 1.55 -U75 NAG C6 C5 121.629 1.50 -U75 N1 C6 C5 120.975 1.50 -U75 C6 N1 C2 117.338 1.50 -U75 C2 N3 C4 117.291 1.50 -U75 CAH CAI H1 109.510 1.50 -U75 CAH CAI H2 109.510 1.50 -U75 CAH CAI H3 109.510 1.50 -U75 H1 CAI H2 109.417 1.50 -U75 H1 CAI H3 109.417 1.50 -U75 H2 CAI H3 109.417 1.50 -U75 C4 CAH CAI 113.109 2.01 -U75 C4 CAH H4 108.900 1.50 -U75 C4 CAH H5 108.900 1.50 -U75 CAI CAH H4 108.961 1.50 -U75 CAI CAH H5 108.961 1.50 -U75 H4 CAH H5 107.833 1.50 -U75 N1 C2 NAJ 117.794 1.50 -U75 N1 C2 N3 124.155 1.50 -U75 NAJ C2 N3 118.051 1.50 -U75 C2 NAJ H6 119.826 1.50 -U75 C2 NAJ H7 119.826 1.50 -U75 H6 NAJ H7 120.348 1.96 -U75 C6 NAG H8 119.860 1.50 -U75 C6 NAG H9 119.860 1.50 -U75 H8 NAG H9 120.280 1.85 -U75 C5 CAK CAL 176.822 1.59 -U75 CAK CAL CAM 180.000 3.00 -U75 CAL CAM CAN 110.391 2.26 -U75 CAL CAM H10 110.098 1.50 -U75 CAL CAM H11 110.098 1.50 -U75 CAN CAM H10 108.985 1.50 -U75 CAN CAM H11 108.985 1.50 -U75 H10 CAM H11 107.820 1.50 -U75 CAM CAN CAO 120.543 1.50 -U75 CAM CAN CAS 120.543 1.50 -U75 CAO CAN CAS 118.913 1.50 -U75 CAN CAO CAP 121.786 1.50 -U75 CAN CAO H12 118.927 1.50 -U75 CAP CAO H12 119.286 1.50 -U75 CAN CAS CAR 120.560 1.50 -U75 CAN CAS H13 119.585 1.50 -U75 CAR CAS H13 119.855 1.50 -U75 CAS CAR CAQ 119.945 1.50 -U75 CAS CAR OBB 119.893 3.00 -U75 CAQ CAR OBB 120.162 3.00 -U75 CAR OBB CBC 117.529 1.50 -U75 OBB CBC H14 109.428 1.50 -U75 OBB CBC H15 109.428 1.50 -U75 OBB CBC H16 109.428 1.50 -U75 H14 CBC H15 109.509 1.50 -U75 H14 CBC H16 109.509 1.50 -U75 H15 CBC H16 109.509 1.50 -U75 CAP CAQ CAR 120.105 1.50 -U75 CAP CAQ H17 120.007 1.50 -U75 CAR CAQ H17 119.888 1.50 -U75 CAO CAP CAT 120.998 1.50 -U75 CAO CAP CAQ 118.690 1.50 -U75 CAT CAP CAQ 120.311 1.50 -U75 CAY CAT CAP 121.167 1.50 -U75 CAY CAT CAU 117.666 1.50 -U75 CAP CAT CAU 121.167 1.50 -U75 CAT CAU CAV 121.168 1.50 -U75 CAT CAU H18 119.424 1.50 -U75 CAV CAU H18 119.409 1.50 -U75 CAW CAV CAU 120.499 1.50 -U75 CAW CAV H19 119.866 1.50 -U75 CAU CAV H19 119.635 1.50 -U75 CAX CAW CAZ 120.500 1.50 -U75 CAX CAW CAV 119.000 1.50 -U75 CAZ CAW CAV 120.500 1.50 -U75 OBA CAZ CAW 117.791 1.50 -U75 OBA CAZ OBD 124.418 1.50 -U75 CAW CAZ OBD 117.791 1.50 -U75 CAY CAX CAW 120.499 1.50 -U75 CAY CAX H21 119.635 1.50 -U75 CAW CAX H21 119.866 1.50 -U75 CAX CAY CAT 121.168 1.50 -U75 CAX CAY H22 119.409 1.50 -U75 CAT CAY H22 119.424 1.50 +U75 C5 C4 N3 120.490 1.50 +U75 C5 C4 CAH 122.658 1.50 +U75 N3 C4 CAH 116.852 2.16 +U75 C6 C5 CAK 120.298 1.50 +U75 C6 C5 C4 119.549 2.35 +U75 CAK C5 C4 120.153 2.34 +U75 NAG C6 N1 117.095 1.50 +U75 NAG C6 C5 122.435 1.50 +U75 N1 C6 C5 120.470 1.50 +U75 C6 N1 C2 116.740 1.50 +U75 C2 N3 C4 116.811 1.50 +U75 CAH CAI H1 109.516 1.50 +U75 CAH CAI H2 109.516 1.50 +U75 CAH CAI H3 109.516 1.50 +U75 H1 CAI H2 109.418 1.57 +U75 H1 CAI H3 109.418 1.57 +U75 H2 CAI H3 109.418 1.57 +U75 C4 CAH CAI 112.756 3.00 +U75 C4 CAH H4 108.956 1.50 +U75 C4 CAH H5 108.956 1.50 +U75 CAI CAH H4 109.226 3.00 +U75 CAI CAH H5 109.226 3.00 +U75 H4 CAH H5 106.738 3.00 +U75 N1 C2 NAJ 116.812 1.50 +U75 N1 C2 N3 125.941 1.50 +U75 NAJ C2 N3 117.248 1.50 +U75 C2 NAJ H6 119.879 3.00 +U75 C2 NAJ H7 119.879 3.00 +U75 H6 NAJ H7 120.242 3.00 +U75 C6 NAG H8 119.897 3.00 +U75 C6 NAG H9 119.897 3.00 +U75 H8 NAG H9 120.206 3.00 +U75 C5 CAK CAL 180.000 3.00 +U75 CAK CAL CAM 180.000 3.00 +U75 CAL CAM CAN 111.099 3.00 +U75 CAL CAM H10 108.778 1.50 +U75 CAL CAM H11 108.778 1.50 +U75 CAN CAM H10 109.027 1.50 +U75 CAN CAM H11 109.027 1.50 +U75 H10 CAM H11 108.071 1.50 +U75 CAM CAN CAO 120.768 2.39 +U75 CAM CAN CAS 120.374 1.50 +U75 CAO CAN CAS 118.858 1.50 +U75 CAN CAO CAP 121.636 1.50 +U75 CAN CAO H12 119.032 1.50 +U75 CAP CAO H12 119.332 1.50 +U75 CAN CAS CAR 120.614 1.50 +U75 CAN CAS H13 119.609 1.50 +U75 CAR CAS H13 119.777 1.50 +U75 CAS CAR CAQ 120.053 1.50 +U75 CAS CAR OBB 120.145 3.00 +U75 CAQ CAR OBB 119.803 3.00 +U75 CAR OBB CBC 117.513 1.50 +U75 OBB CBC H14 109.437 1.50 +U75 OBB CBC H15 109.437 1.50 +U75 OBB CBC H16 109.437 1.50 +U75 H14 CBC H15 109.501 1.55 +U75 H14 CBC H16 109.501 1.55 +U75 H15 CBC H16 109.501 1.55 +U75 CAP CAQ CAR 120.116 1.50 +U75 CAP CAQ H17 119.960 1.50 +U75 CAR CAQ H17 119.924 1.50 +U75 CAO CAP CAT 121.082 1.50 +U75 CAO CAP CAQ 118.724 1.70 +U75 CAT CAP CAQ 120.194 3.00 +U75 CAY CAT CAP 121.108 1.50 +U75 CAY CAT CAU 117.783 1.50 +U75 CAP CAT CAU 121.108 1.50 +U75 CAT CAU CAV 121.192 1.50 +U75 CAT CAU H18 119.416 1.50 +U75 CAV CAU H18 119.393 1.50 +U75 CAW CAV CAU 120.278 1.50 +U75 CAW CAV H19 119.989 1.50 +U75 CAU CAV H19 119.733 1.50 +U75 CAX CAW CAZ 120.361 1.50 +U75 CAX CAW CAV 119.277 1.50 +U75 CAZ CAW CAV 120.361 1.50 +U75 OBA CAZ CAW 117.818 1.93 +U75 OBA CAZ OBD 124.364 2.43 +U75 CAW CAZ OBD 117.818 1.93 +U75 CAY CAX CAW 120.278 1.50 +U75 CAY CAX H21 119.733 1.50 +U75 CAW CAX H21 119.989 1.50 +U75 CAX CAY CAT 121.192 1.50 +U75 CAX CAY H22 119.393 1.50 +U75 CAT CAY H22 119.416 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -238,105 +296,129 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -U75 const_sp2_sp2_4 CAH C4 C5 CAK 0.000 5.0 2 -U75 const_56 CAH C4 N3 C2 180.000 10.0 2 -U75 sp2_sp3_2 C5 C4 CAH CAI -90.000 10.0 6 -U75 other_tor_3 C5 CAK CAL CAM 180.000 10.0 1 -U75 sp3_sp3_1 CAK CAL CAM CAN 180.000 10.0 3 -U75 sp2_sp3_8 CAO CAN CAM CAL -90.000 10.0 6 -U75 const_17 CAM CAN CAO CAP 180.000 10.0 2 -U75 const_59 CAM CAN CAS CAR 180.000 10.0 2 -U75 const_20 CAN CAO CAP CAT 180.000 10.0 2 -U75 const_33 OBB CAR CAS CAN 180.000 10.0 2 -U75 sp2_sp2_17 CAS CAR OBB CBC 180.000 5.0 2 -U75 const_28 CAP CAQ CAR OBB 180.000 10.0 2 -U75 sp3_sp3_14 H14 CBC OBB CAR -60.000 10.0 3 -U75 const_23 CAO CAP CAQ CAR 0.000 10.0 2 -U75 other_tor_1 CAL CAK C5 C6 90.000 10.0 1 -U75 const_sp2_sp2_8 CAK C5 C6 NAG 0.000 5.0 2 -U75 sp2_sp2_13 CAO CAP CAT CAY 180.000 5.0 2 -U75 const_61 CAY CAT CAU CAV 0.000 10.0 2 -U75 const_37 CAP CAT CAY CAX 180.000 10.0 2 -U75 const_51 CAT CAU CAV CAW 0.000 10.0 2 -U75 const_48 CAU CAV CAW CAZ 180.000 10.0 2 -U75 sp2_sp2_9 CAX CAW CAZ OBA 180.000 5.0 2 -U75 const_45 CAZ CAW CAX CAY 180.000 10.0 2 -U75 const_39 CAW CAX CAY CAT 0.000 10.0 2 -U75 const_10 NAG C6 N1 C2 180.000 10.0 2 -U75 sp2_sp2_3 N1 C6 NAG H8 0.000 5.0 2 -U75 const_12 NAJ C2 N1 C6 180.000 10.0 2 -U75 const_14 NAJ C2 N3 C4 180.000 10.0 2 -U75 sp3_sp3_4 C4 CAH CAI H1 180.000 10.0 3 -U75 sp2_sp2_5 N1 C2 NAJ H6 180.000 5.0 2 +U75 const_0 CAH C4 C5 CAK 0.000 0.0 1 +U75 const_1 CAH C4 N3 C2 180.000 0.0 1 +U75 sp2_sp3_1 C5 C4 CAH CAI -90.000 20.0 6 +U75 sp2_sp3_2 CAO CAN CAM CAL -90.000 20.0 6 +U75 const_2 CAM CAN CAO CAP 180.000 0.0 1 +U75 const_3 CAM CAN CAS CAR 180.000 0.0 1 +U75 const_4 CAN CAO CAP CAT 180.000 0.0 1 +U75 const_5 OBB CAR CAS CAN 180.000 0.0 1 +U75 sp2_sp2_1 CAS CAR OBB CBC 180.000 5.0 2 +U75 const_6 CAP CAQ CAR OBB 180.000 0.0 1 +U75 sp2_sp3_3 H14 CBC OBB CAR -60.000 20.0 3 +U75 const_7 CAO CAP CAQ CAR 0.000 0.0 1 +U75 const_8 CAK C5 C6 NAG 0.000 0.0 1 +U75 sp2_sp2_2 CAO CAP CAT CAY 180.000 5.0 2 +U75 const_9 CAY CAT CAU CAV 0.000 0.0 1 +U75 const_10 CAP CAT CAY CAX 180.000 0.0 1 +U75 const_11 CAT CAU CAV CAW 0.000 0.0 1 +U75 const_12 CAU CAV CAW CAZ 180.000 0.0 1 +U75 sp2_sp2_3 CAX CAW CAZ OBA 180.000 5.0 2 +U75 const_13 CAZ CAW CAX CAY 180.000 0.0 1 +U75 const_14 CAW CAX CAY CAT 0.000 0.0 1 +U75 const_15 NAG C6 N1 C2 180.000 0.0 1 +U75 sp2_sp2_4 N1 C6 NAG H8 0.000 5.0 2 +U75 const_16 NAJ C2 N1 C6 180.000 0.0 1 +U75 const_17 NAJ C2 N3 C4 180.000 0.0 1 +U75 sp3_sp3_1 C4 CAH CAI H1 180.000 10.0 3 +U75 sp2_sp2_5 N1 C2 NAJ H6 180.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -U75 plan-1 C2 0.020 -U75 plan-1 C4 0.020 -U75 plan-1 C5 0.020 -U75 plan-1 C6 0.020 -U75 plan-1 CAH 0.020 -U75 plan-1 CAK 0.020 -U75 plan-1 N1 0.020 -U75 plan-1 N3 0.020 -U75 plan-1 NAG 0.020 -U75 plan-1 NAJ 0.020 -U75 plan-2 CAM 0.020 -U75 plan-2 CAN 0.020 -U75 plan-2 CAO 0.020 -U75 plan-2 CAP 0.020 -U75 plan-2 CAQ 0.020 -U75 plan-2 CAR 0.020 -U75 plan-2 CAS 0.020 -U75 plan-2 CAT 0.020 -U75 plan-2 H12 0.020 -U75 plan-2 H13 0.020 -U75 plan-2 H17 0.020 -U75 plan-2 OBB 0.020 -U75 plan-3 CAP 0.020 -U75 plan-3 CAT 0.020 -U75 plan-3 CAU 0.020 -U75 plan-3 CAV 0.020 -U75 plan-3 CAW 0.020 -U75 plan-3 CAX 0.020 -U75 plan-3 CAY 0.020 -U75 plan-3 CAZ 0.020 -U75 plan-3 H18 0.020 -U75 plan-3 H19 0.020 -U75 plan-3 H21 0.020 -U75 plan-3 H22 0.020 -U75 plan-4 C2 0.020 -U75 plan-4 H6 0.020 -U75 plan-4 H7 0.020 -U75 plan-4 NAJ 0.020 -U75 plan-5 C6 0.020 -U75 plan-5 H8 0.020 -U75 plan-5 H9 0.020 -U75 plan-5 NAG 0.020 -U75 plan-6 CAW 0.020 -U75 plan-6 CAZ 0.020 -U75 plan-6 OBA 0.020 -U75 plan-6 OBD 0.020 +U75 plan-1 C2 0.020 +U75 plan-1 C4 0.020 +U75 plan-1 C5 0.020 +U75 plan-1 C6 0.020 +U75 plan-1 CAH 0.020 +U75 plan-1 CAK 0.020 +U75 plan-1 N1 0.020 +U75 plan-1 N3 0.020 +U75 plan-1 NAG 0.020 +U75 plan-1 NAJ 0.020 +U75 plan-2 CAM 0.020 +U75 plan-2 CAN 0.020 +U75 plan-2 CAO 0.020 +U75 plan-2 CAP 0.020 +U75 plan-2 CAQ 0.020 +U75 plan-2 CAR 0.020 +U75 plan-2 CAS 0.020 +U75 plan-2 CAT 0.020 +U75 plan-2 H12 0.020 +U75 plan-2 H13 0.020 +U75 plan-2 H17 0.020 +U75 plan-2 OBB 0.020 +U75 plan-3 CAP 0.020 +U75 plan-3 CAT 0.020 +U75 plan-3 CAU 0.020 +U75 plan-3 CAV 0.020 +U75 plan-3 CAW 0.020 +U75 plan-3 CAX 0.020 +U75 plan-3 CAY 0.020 +U75 plan-3 CAZ 0.020 +U75 plan-3 H18 0.020 +U75 plan-3 H19 0.020 +U75 plan-3 H21 0.020 +U75 plan-3 H22 0.020 +U75 plan-4 C2 0.020 +U75 plan-4 H6 0.020 +U75 plan-4 H7 0.020 +U75 plan-4 NAJ 0.020 +U75 plan-5 C6 0.020 +U75 plan-5 H8 0.020 +U75 plan-5 H9 0.020 +U75 plan-5 NAG 0.020 +U75 plan-6 CAW 0.020 +U75 plan-6 CAZ 0.020 +U75 plan-6 OBA 0.020 +U75 plan-6 OBD 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +U75 ring-1 C4 YES +U75 ring-1 C5 YES +U75 ring-1 C6 YES +U75 ring-1 N1 YES +U75 ring-1 N3 YES +U75 ring-1 C2 YES +U75 ring-2 CAN YES +U75 ring-2 CAO YES +U75 ring-2 CAS YES +U75 ring-2 CAR YES +U75 ring-2 CAQ YES +U75 ring-2 CAP YES +U75 ring-3 CAT YES +U75 ring-3 CAU YES +U75 ring-3 CAV YES +U75 ring-3 CAW YES +U75 ring-3 CAX YES +U75 ring-3 CAY YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -U75 InChI InChI 1.03 InChI=1S/C23H22N4O3/c1-3-20-19(21(24)27-23(25)26-20)6-4-5-14-11-17(13-18(12-14)30-2)15-7-9-16(10-8-15)22(28)29/h7-13H,3,5H2,1-2H3,(H,28,29)(H4,24,25,26,27) -U75 InChIKey InChI 1.03 VLQRVOAJCWFFQG-UHFFFAOYSA-N -U75 SMILES_CANONICAL CACTVS 3.385 CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccc(cc3)C(O)=O -U75 SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccc(cc3)C(O)=O -U75 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3ccc(cc3)C(=O)O -U75 SMILES "OpenEye OEToolkits" 2.0.4 CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3ccc(cc3)C(=O)O +U75 InChI InChI 1.03 "InChI=1S/C23H22N4O3/c1-3-20-19(21(24)27-23(25)26-20)6-4-5-14-11-17(13-18(12-14)30-2)15-7-9-16(10-8-15)22(28)29/h7-13H,3,5H2,1-2H3,(H,28,29)(H4,24,25,26,27)" +U75 InChIKey InChI 1.03 VLQRVOAJCWFFQG-UHFFFAOYSA-N +U75 SMILES_CANONICAL CACTVS 3.385 "CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccc(cc3)C(O)=O" +U75 SMILES CACTVS 3.385 "CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccc(cc3)C(O)=O" +U75 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3ccc(cc3)C(=O)O" +U75 SMILES "OpenEye OEToolkits" 2.0.4 "CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3ccc(cc3)C(=O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -U75 acedrg 243 "dictionary generator" -U75 acedrg_database 11 "data source" -U75 rdkit 2017.03.2 "Chemoinformatics tool" -U75 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +U75 acedrg 326 "dictionary generator" +U75 acedrg_database 12 "data source" +U75 rdkit 2023.03.3 "Chemoinformatics tool" +U75 servalcat 0.4.120 'optimization tool' diff --git a/u/U7Q.cif b/u/U7Q.cif index 8c7c3d019..4fba02a79 100644 --- a/u/U7Q.cif +++ b/u/U7Q.cif @@ -7,92 +7,129 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -U7Q U7Q ~{N}-[3-(4-fluorophenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine NON-POLYMER 31 21 . +U7Q U7Q "~{N}-[3-(4-fluorophenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine" NON-POLYMER 31 21 . data_comp_U7Q loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -U7Q C10 C CH2 0 -52.728 0.333 -7.353 -U7Q C13 C CR16 0 -52.016 -2.369 -9.856 -U7Q C17 C CR16 0 -54.194 -1.535 -9.223 -U7Q C02 C CR6 0 -53.670 5.690 -11.500 -U7Q C03 C CR16 0 -54.025 4.450 -11.975 -U7Q C04 C CR16 0 -53.805 3.354 -11.169 -U7Q C05 C CR6 0 -53.235 3.494 -9.903 -U7Q C06 C CR16 0 -52.893 4.774 -9.465 -U7Q C07 C CR16 0 -53.107 5.879 -10.260 -U7Q C08 C CSP 0 -53.010 2.345 -9.065 -U7Q C09 C CSP 0 -52.871 1.425 -8.320 -U7Q C12 C CR6 0 -52.799 -1.581 -9.004 -U7Q C14 C CR6 0 -52.622 -3.068 -10.890 -U7Q C16 C CR16 0 -54.712 -2.259 -10.268 -U7Q C18 C CT 0 -51.871 -3.940 -11.855 -U7Q F01 F F 0 -53.884 6.777 -12.290 -U7Q F19 F F 0 -50.601 -3.569 -11.997 -U7Q F20 F F 0 -52.400 -3.926 -13.077 -U7Q F21 F F 0 -51.850 -5.212 -11.470 -U7Q N11 N NH1 0 -52.193 -0.878 -7.961 -U7Q N15 N NRD6 0 -53.953 -3.015 -11.087 -U7Q H102 H H 0 -53.606 0.134 -6.953 -U7Q H101 H H 0 -52.125 0.620 -6.627 -U7Q H131 H H 0 -51.084 -2.417 -9.726 -U7Q H171 H H 0 -54.757 -1.021 -8.674 -U7Q H031 H H 0 -54.408 4.353 -12.830 -U7Q H041 H H 0 -54.042 2.497 -11.479 -U7Q H061 H H 0 -52.509 4.885 -8.613 -U7Q H071 H H 0 -52.874 6.742 -9.962 -U7Q H161 H H 0 -55.641 -2.229 -10.419 -U7Q H111 H H 0 -51.438 -1.194 -7.654 +U7Q C10 C1 C CH2 0 -52.634 0.315 -7.426 +U7Q C13 C2 C CR16 0 -52.039 -2.534 -9.890 +U7Q C17 C3 C CR16 0 -54.137 -1.434 -9.552 +U7Q C02 C4 C CR6 0 -53.757 5.740 -11.463 +U7Q C03 C5 C CR16 0 -54.092 4.492 -11.909 +U7Q C04 C6 C CR16 0 -53.861 3.415 -11.075 +U7Q C05 C7 C CR6 0 -53.302 3.595 -9.812 +U7Q C06 C8 C CR16 0 -52.978 4.887 -9.405 +U7Q C07 C9 C CR16 0 -53.206 5.969 -10.233 +U7Q C08 C10 C CSP 0 -53.062 2.463 -8.945 +U7Q C09 C11 C CSP 0 -52.867 1.508 -8.247 +U7Q C12 C12 C CR6 0 -52.793 -1.575 -9.210 +U7Q C14 C13 C CR6 0 -52.651 -3.304 -10.859 +U7Q C16 C14 C CR16 0 -54.661 -2.239 -10.521 +U7Q C18 C15 C CT 0 -51.900 -4.353 -11.623 +U7Q F01 F1 F F 0 -53.984 6.804 -12.281 +U7Q F19 F2 F F 0 -50.866 -3.848 -12.283 +U7Q F20 F3 F F 0 -52.639 -4.988 -12.527 +U7Q F21 F4 F F 0 -51.406 -5.293 -10.827 +U7Q N11 N1 N NH1 0 -52.117 -0.797 -8.221 +U7Q N15 N2 N N20 0 -53.939 -3.162 -11.171 +U7Q H102 H102 H H 0 -53.474 0.045 -7.000 +U7Q H101 H101 H H 0 -51.992 0.529 -6.716 +U7Q H131 H131 H H 0 -51.138 -2.653 -9.691 +U7Q H171 H171 H H 0 -54.680 -0.802 -9.121 +U7Q H031 H031 H H 0 -54.470 4.370 -12.761 +U7Q H041 H041 H H 0 -54.086 2.548 -11.366 +U7Q H061 H061 H H 0 -52.598 5.026 -8.554 +U7Q H071 H071 H H 0 -52.988 6.841 -9.958 +U7Q H161 H161 H H 0 -55.570 -2.141 -10.744 +U7Q H111 H111 H H 0 -51.289 -0.993 -8.048 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +U7Q C10 C(NC[6a]H)(CC)(H)2 +U7Q C13 C[6a](C[6a]C[6a]N)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +U7Q C17 C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +U7Q C02 C[6a](C[6a]C[6a]H)2(F){1|C<3>,2|H<1>} +U7Q C03 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +U7Q C04 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|H<1>} +U7Q C05 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +U7Q C06 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|H<1>} +U7Q C07 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +U7Q C08 C(C[6a]C[6a]2)(CC) +U7Q C09 C(CC[6a])(CHHN) +U7Q C12 C[6a](C[6a]C[6a]H)2(NCH){1|C<4>,1|H<1>,1|N<2>} +U7Q C14 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CF3){1|C<3>,1|H<1>,1|N<3>} +U7Q C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|N<3>} +U7Q C18 C(C[6a]C[6a]N[6a])(F)3 +U7Q F01 F(C[6a]C[6a]2) +U7Q F19 F(CC[6a]FF) +U7Q F20 F(CC[6a]FF) +U7Q F21 F(CC[6a]FF) +U7Q N11 N(C[6a]C[6a]2)(CCHH)(H) +U7Q N15 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +U7Q H102 H(CCHN) +U7Q H101 H(CCHN) +U7Q H131 H(C[6a]C[6a]2) +U7Q H171 H(C[6a]C[6a]2) +U7Q H031 H(C[6a]C[6a]2) +U7Q H041 H(C[6a]C[6a]2) +U7Q H061 H(C[6a]C[6a]2) +U7Q H071 H(C[6a]C[6a]2) +U7Q H161 H(C[6a]C[6a]N[6a]) +U7Q H111 H(NC[6a]C) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -U7Q C18 F19 SINGLE n 1.330 0.0180 1.330 0.0180 -U7Q C02 F01 SINGLE n 1.361 0.0100 1.361 0.0100 -U7Q C18 F20 SINGLE n 1.330 0.0180 1.330 0.0180 -U7Q C02 C03 DOUBLE y 1.367 0.0150 1.367 0.0150 -U7Q C03 C04 SINGLE y 1.374 0.0100 1.374 0.0100 -U7Q C14 C18 SINGLE n 1.499 0.0100 1.499 0.0100 -U7Q C18 F21 SINGLE n 1.330 0.0180 1.330 0.0180 -U7Q C16 N15 DOUBLE y 1.342 0.0112 1.342 0.0112 -U7Q C14 N15 SINGLE y 1.339 0.0111 1.339 0.0111 -U7Q C02 C07 SINGLE y 1.367 0.0150 1.367 0.0150 -U7Q C17 C16 SINGLE y 1.369 0.0100 1.369 0.0100 -U7Q C13 C14 DOUBLE y 1.382 0.0114 1.382 0.0114 -U7Q C04 C05 DOUBLE y 1.391 0.0100 1.391 0.0100 -U7Q C06 C07 DOUBLE y 1.374 0.0100 1.374 0.0100 -U7Q C17 C12 DOUBLE y 1.409 0.0105 1.409 0.0105 -U7Q C05 C06 SINGLE y 1.391 0.0100 1.391 0.0100 -U7Q C05 C08 SINGLE n 1.440 0.0134 1.440 0.0134 -U7Q C13 C12 SINGLE y 1.396 0.0125 1.396 0.0125 -U7Q C12 N11 SINGLE n 1.382 0.0200 1.382 0.0200 -U7Q C08 C09 TRIPLE n 1.192 0.0100 1.192 0.0100 -U7Q C10 C09 SINGLE n 1.464 0.0133 1.464 0.0133 -U7Q C10 N11 SINGLE n 1.455 0.0100 1.455 0.0100 -U7Q C10 H102 SINGLE n 1.089 0.0100 0.986 0.0100 -U7Q C10 H101 SINGLE n 1.089 0.0100 0.986 0.0100 -U7Q C13 H131 SINGLE n 1.082 0.0130 0.943 0.0168 -U7Q C17 H171 SINGLE n 1.082 0.0130 0.940 0.0166 -U7Q C03 H031 SINGLE n 1.082 0.0130 0.942 0.0100 -U7Q C04 H041 SINGLE n 1.082 0.0130 0.942 0.0162 -U7Q C06 H061 SINGLE n 1.082 0.0130 0.942 0.0162 -U7Q C07 H071 SINGLE n 1.082 0.0130 0.942 0.0100 -U7Q C16 H161 SINGLE n 1.082 0.0130 0.941 0.0100 -U7Q N11 H111 SINGLE n 1.016 0.0100 0.873 0.0200 +U7Q C18 F19 SINGLE n 1.328 0.0174 1.328 0.0174 +U7Q C02 F01 SINGLE n 1.361 0.0124 1.361 0.0124 +U7Q C18 F20 SINGLE n 1.328 0.0174 1.328 0.0174 +U7Q C02 C03 DOUBLE y 1.367 0.0118 1.367 0.0118 +U7Q C03 C04 SINGLE y 1.381 0.0100 1.381 0.0100 +U7Q C14 C18 SINGLE n 1.497 0.0110 1.497 0.0110 +U7Q C18 F21 SINGLE n 1.328 0.0174 1.328 0.0174 +U7Q C16 N15 DOUBLE y 1.342 0.0109 1.342 0.0109 +U7Q C14 N15 SINGLE y 1.332 0.0100 1.332 0.0100 +U7Q C02 C07 SINGLE y 1.367 0.0118 1.367 0.0118 +U7Q C17 C16 SINGLE y 1.366 0.0100 1.366 0.0100 +U7Q C13 C14 DOUBLE y 1.378 0.0137 1.378 0.0137 +U7Q C04 C05 DOUBLE y 1.393 0.0100 1.393 0.0100 +U7Q C06 C07 DOUBLE y 1.381 0.0100 1.381 0.0100 +U7Q C17 C12 DOUBLE y 1.390 0.0100 1.390 0.0100 +U7Q C05 C06 SINGLE y 1.393 0.0100 1.393 0.0100 +U7Q C05 C08 SINGLE n 1.446 0.0100 1.446 0.0100 +U7Q C13 C12 SINGLE y 1.393 0.0100 1.393 0.0100 +U7Q C12 N11 SINGLE n 1.395 0.0200 1.395 0.0200 +U7Q C08 C09 TRIPLE n 1.199 0.0104 1.199 0.0104 +U7Q C10 C09 SINGLE n 1.467 0.0100 1.467 0.0100 +U7Q C10 N11 SINGLE n 1.459 0.0100 1.459 0.0100 +U7Q C10 H102 SINGLE n 1.092 0.0100 0.980 0.0104 +U7Q C10 H101 SINGLE n 1.092 0.0100 0.980 0.0104 +U7Q C13 H131 SINGLE n 1.085 0.0150 0.930 0.0100 +U7Q C17 H171 SINGLE n 1.085 0.0150 0.939 0.0137 +U7Q C03 H031 SINGLE n 1.085 0.0150 0.940 0.0104 +U7Q C04 H041 SINGLE n 1.085 0.0150 0.942 0.0158 +U7Q C06 H061 SINGLE n 1.085 0.0150 0.942 0.0158 +U7Q C07 H071 SINGLE n 1.085 0.0150 0.940 0.0104 +U7Q C16 H161 SINGLE n 1.085 0.0150 0.941 0.0100 +U7Q N11 H111 SINGLE n 1.013 0.0120 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -101,57 +138,57 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -U7Q C09 C10 N11 111.532 1.60 -U7Q C09 C10 H102 109.370 1.50 -U7Q C09 C10 H101 109.370 1.50 -U7Q N11 C10 H102 109.109 1.50 -U7Q N11 C10 H101 109.109 1.50 -U7Q H102 C10 H101 107.890 1.50 -U7Q C14 C13 C12 119.767 1.50 -U7Q C14 C13 H131 120.312 1.50 -U7Q C12 C13 H131 119.921 1.50 -U7Q C16 C17 C12 118.540 1.50 -U7Q C16 C17 H171 120.666 1.50 -U7Q C12 C17 H171 120.795 1.50 -U7Q F01 C02 C03 118.508 1.50 -U7Q F01 C02 C07 118.508 1.50 -U7Q C03 C02 C07 122.984 1.50 -U7Q C02 C03 C04 118.237 1.50 -U7Q C02 C03 H031 120.816 1.50 -U7Q C04 C03 H031 120.956 1.50 -U7Q C03 C04 C05 121.008 1.50 -U7Q C03 C04 H041 119.409 1.50 -U7Q C05 C04 H041 119.583 1.50 -U7Q C04 C05 C06 118.510 1.50 -U7Q C04 C05 C08 120.745 1.50 -U7Q C06 C05 C08 120.745 1.50 -U7Q C07 C06 C05 121.008 1.50 -U7Q C07 C06 H061 119.409 1.50 -U7Q C05 C06 H061 119.583 1.50 -U7Q C02 C07 C06 118.237 1.50 -U7Q C02 C07 H071 120.816 1.50 -U7Q C06 C07 H071 120.956 1.50 -U7Q C05 C08 C09 177.148 2.11 -U7Q C08 C09 C10 180.000 3.00 -U7Q C17 C12 C13 119.958 2.01 -U7Q C17 C12 N11 120.021 1.76 -U7Q C13 C12 N11 120.021 1.76 -U7Q C18 C14 N15 115.148 1.50 -U7Q C18 C14 C13 123.529 1.50 -U7Q N15 C14 C13 121.322 1.50 -U7Q N15 C16 C17 122.526 1.50 -U7Q N15 C16 H161 118.725 1.50 -U7Q C17 C16 H161 118.749 1.50 -U7Q F19 C18 F20 106.502 1.50 -U7Q F19 C18 C14 112.306 1.50 -U7Q F19 C18 F21 106.502 1.50 -U7Q F20 C18 C14 112.306 1.50 -U7Q F20 C18 F21 106.502 1.50 -U7Q C14 C18 F21 112.306 1.50 -U7Q C12 N11 C10 122.384 2.30 -U7Q C12 N11 H111 118.649 2.17 -U7Q C10 N11 H111 118.967 1.50 -U7Q C16 N15 C14 117.887 1.50 +U7Q C09 C10 N11 111.971 2.90 +U7Q C09 C10 H102 109.212 1.50 +U7Q C09 C10 H101 109.212 1.50 +U7Q N11 C10 H102 109.034 1.50 +U7Q N11 C10 H101 109.034 1.50 +U7Q H102 C10 H101 107.708 1.50 +U7Q C14 C13 C12 117.894 1.50 +U7Q C14 C13 H131 121.245 1.50 +U7Q C12 C13 H131 120.861 1.50 +U7Q C16 C17 C12 118.979 1.50 +U7Q C16 C17 H171 120.493 1.50 +U7Q C12 C17 H171 120.528 1.50 +U7Q F01 C02 C03 118.522 1.50 +U7Q F01 C02 C07 118.522 1.50 +U7Q C03 C02 C07 122.956 1.50 +U7Q C02 C03 C04 118.285 1.50 +U7Q C02 C03 H031 120.796 1.50 +U7Q C04 C03 H031 120.919 1.50 +U7Q C03 C04 C05 120.935 1.50 +U7Q C03 C04 H041 119.431 1.50 +U7Q C05 C04 H041 119.634 1.50 +U7Q C04 C05 C06 118.605 1.50 +U7Q C04 C05 C08 120.698 1.50 +U7Q C06 C05 C08 120.698 1.50 +U7Q C07 C06 C05 120.935 1.50 +U7Q C07 C06 H061 119.431 1.50 +U7Q C05 C06 H061 119.634 1.50 +U7Q C02 C07 C06 118.285 1.50 +U7Q C02 C07 H071 120.796 1.50 +U7Q C06 C07 H071 120.919 1.50 +U7Q C05 C08 C09 180.000 3.00 +U7Q C08 C09 C10 180.000 3.00 +U7Q C17 C12 C13 120.221 3.00 +U7Q C17 C12 N11 119.890 3.00 +U7Q C13 C12 N11 119.890 3.00 +U7Q C18 C14 N15 115.913 1.50 +U7Q C18 C14 C13 122.390 1.50 +U7Q N15 C14 C13 121.697 1.50 +U7Q N15 C16 C17 122.891 1.50 +U7Q N15 C16 H161 118.535 1.50 +U7Q C17 C16 H161 118.574 1.50 +U7Q F19 C18 F20 106.376 1.57 +U7Q F19 C18 C14 112.750 1.99 +U7Q F19 C18 F21 106.376 1.57 +U7Q F20 C18 C14 112.750 1.99 +U7Q F20 C18 F21 106.376 1.57 +U7Q C14 C18 F21 112.750 1.99 +U7Q C12 N11 C10 122.449 3.00 +U7Q C12 N11 H111 119.162 3.00 +U7Q C10 N11 H111 118.389 3.00 +U7Q C16 N15 C14 118.319 1.50 loop_ _chem_comp_tor.comp_id @@ -163,24 +200,21 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -U7Q sp3_sp3_1 C08 C09 C10 N11 180.000 10.0 3 -U7Q sp2_sp3_8 C12 N11 C10 C09 120.000 10.0 6 -U7Q sp2_sp2_1 C17 C12 N11 C10 180.000 5.0 2 -U7Q sp2_sp3_1 N15 C14 C18 F19 150.000 10.0 6 -U7Q const_26 C18 C14 N15 C16 180.000 10.0 2 -U7Q const_27 C17 C16 N15 C14 0.000 10.0 2 -U7Q const_43 N11 C12 C13 C14 180.000 10.0 2 -U7Q const_22 C12 C13 C14 C18 180.000 10.0 2 -U7Q const_35 N11 C12 C17 C16 180.000 10.0 2 -U7Q const_29 N15 C16 C17 C12 0.000 10.0 2 -U7Q const_sp2_sp2_3 F01 C02 C03 C04 180.000 5.0 2 -U7Q const_39 F01 C02 C07 C06 180.000 10.0 2 -U7Q const_sp2_sp2_5 C02 C03 C04 C05 0.000 5.0 2 -U7Q const_10 C03 C04 C05 C08 180.000 10.0 2 -U7Q const_15 C08 C05 C06 C07 180.000 10.0 2 -U7Q other_tor_1 C09 C08 C05 C04 90.000 10.0 1 -U7Q const_17 C05 C06 C07 C02 0.000 10.0 2 -U7Q other_tor_3 C05 C08 C09 C10 180.000 10.0 1 +U7Q sp2_sp3_1 C12 N11 C10 C09 120.000 20.0 6 +U7Q sp2_sp2_1 C17 C12 N11 C10 180.000 5.0 2 +U7Q sp2_sp3_2 N15 C14 C18 F19 150.000 20.0 6 +U7Q const_0 C18 C14 N15 C16 180.000 0.0 1 +U7Q const_1 C17 C16 N15 C14 0.000 0.0 1 +U7Q const_2 N11 C12 C13 C14 180.000 0.0 1 +U7Q const_3 C12 C13 C14 C18 180.000 0.0 1 +U7Q const_4 N11 C12 C17 C16 180.000 0.0 1 +U7Q const_5 N15 C16 C17 C12 0.000 0.0 1 +U7Q const_6 F01 C02 C03 C04 180.000 0.0 1 +U7Q const_7 F01 C02 C07 C06 180.000 0.0 1 +U7Q const_8 C02 C03 C04 C05 0.000 0.0 1 +U7Q const_9 C03 C04 C05 C08 180.000 0.0 1 +U7Q const_10 C08 C05 C06 C07 180.000 0.0 1 +U7Q const_11 C05 C06 C07 C02 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -197,33 +231,51 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -U7Q plan-1 C12 0.020 -U7Q plan-1 C13 0.020 -U7Q plan-1 C14 0.020 -U7Q plan-1 C16 0.020 -U7Q plan-1 C17 0.020 -U7Q plan-1 C18 0.020 +U7Q plan-1 C12 0.020 +U7Q plan-1 C13 0.020 +U7Q plan-1 C14 0.020 +U7Q plan-1 C16 0.020 +U7Q plan-1 C17 0.020 +U7Q plan-1 C18 0.020 U7Q plan-1 H131 0.020 U7Q plan-1 H161 0.020 U7Q plan-1 H171 0.020 -U7Q plan-1 N11 0.020 -U7Q plan-1 N15 0.020 -U7Q plan-2 C02 0.020 -U7Q plan-2 C03 0.020 -U7Q plan-2 C04 0.020 -U7Q plan-2 C05 0.020 -U7Q plan-2 C06 0.020 -U7Q plan-2 C07 0.020 -U7Q plan-2 C08 0.020 -U7Q plan-2 F01 0.020 +U7Q plan-1 N11 0.020 +U7Q plan-1 N15 0.020 +U7Q plan-2 C02 0.020 +U7Q plan-2 C03 0.020 +U7Q plan-2 C04 0.020 +U7Q plan-2 C05 0.020 +U7Q plan-2 C06 0.020 +U7Q plan-2 C07 0.020 +U7Q plan-2 C08 0.020 +U7Q plan-2 F01 0.020 U7Q plan-2 H031 0.020 U7Q plan-2 H041 0.020 U7Q plan-2 H061 0.020 U7Q plan-2 H071 0.020 -U7Q plan-3 C10 0.020 -U7Q plan-3 C12 0.020 +U7Q plan-3 C10 0.020 +U7Q plan-3 C12 0.020 U7Q plan-3 H111 0.020 -U7Q plan-3 N11 0.020 +U7Q plan-3 N11 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +U7Q ring-1 C13 YES +U7Q ring-1 C17 YES +U7Q ring-1 C12 YES +U7Q ring-1 C14 YES +U7Q ring-1 C16 YES +U7Q ring-1 N15 YES +U7Q ring-2 C02 YES +U7Q ring-2 C03 YES +U7Q ring-2 C04 YES +U7Q ring-2 C05 YES +U7Q ring-2 C06 YES +U7Q ring-2 C07 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -231,19 +283,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -U7Q InChI InChI 1.03 InChI=1S/C15H10F4N2/c16-12-5-3-11(4-6-12)2-1-8-20-13-7-9-21-14(10-13)15(17,18)19/h3-7,9-10H,8H2,(H,20,21) -U7Q InChIKey InChI 1.03 LOCKKGFITVJYKW-UHFFFAOYSA-N -U7Q SMILES_CANONICAL CACTVS 3.385 Fc1ccc(cc1)C#CCNc2ccnc(c2)C(F)(F)F -U7Q SMILES CACTVS 3.385 Fc1ccc(cc1)C#CCNc2ccnc(c2)C(F)(F)F -U7Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(ccc1C#CCNc2ccnc(c2)C(F)(F)F)F -U7Q SMILES "OpenEye OEToolkits" 2.0.7 c1cc(ccc1C#CCNc2ccnc(c2)C(F)(F)F)F +U7Q InChI InChI 1.03 "InChI=1S/C15H10F4N2/c16-12-5-3-11(4-6-12)2-1-8-20-13-7-9-21-14(10-13)15(17,18)19/h3-7,9-10H,8H2,(H,20,21)" +U7Q InChIKey InChI 1.03 LOCKKGFITVJYKW-UHFFFAOYSA-N +U7Q SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(cc1)C#CCNc2ccnc(c2)C(F)(F)F" +U7Q SMILES CACTVS 3.385 "Fc1ccc(cc1)C#CCNc2ccnc(c2)C(F)(F)F" +U7Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C#CCNc2ccnc(c2)C(F)(F)F)F" +U7Q SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C#CCNc2ccnc(c2)C(F)(F)F)F" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -U7Q acedrg 243 "dictionary generator" -U7Q acedrg_database 11 "data source" -U7Q rdkit 2017.03.2 "Chemoinformatics tool" -U7Q refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +U7Q acedrg 326 "dictionary generator" +U7Q acedrg_database 12 "data source" +U7Q rdkit 2023.03.3 "Chemoinformatics tool" +U7Q servalcat 0.4.120 'optimization tool' diff --git a/u/UC9.cif b/u/UC9.cif index e45e9a577..b2a88ddec 100644 --- a/u/UC9.cif +++ b/u/UC9.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,138 +7,198 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -UC9 UC9 "4-{6-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-2H-1,3-benzodioxol-4-yl}benzoic acid" NON-POLYMER 53 32 . -# +UC9 UC9 "4-{6-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-2H-1,3-benzodioxol-4-yl}benzoic acid" NON-POLYMER 53 32 . + data_comp_UC9 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -UC9 C4 C CR6 0 -5.733 -28.325 6.710 -UC9 C5 C CR6 0 -4.812 -28.736 5.747 -UC9 C6 C CR6 0 -4.205 -27.740 4.911 -UC9 N1 N NRD6 0 -4.524 -26.445 5.062 -UC9 N3 N NRD6 0 -6.032 -27.019 6.834 -UC9 CAK C CH3 0 -7.585 -30.005 7.009 -UC9 CAI C CH2 0 -6.454 -29.246 7.660 -UC9 C2 C CR6 0 -5.423 -26.127 6.014 -UC9 NAH N NH2 0 -5.736 -24.837 6.160 -UC9 NAG N NH2 0 -3.309 -28.050 3.960 -UC9 CAJ C CSP 0 -4.475 -30.128 5.590 -UC9 CAL C CSP 0 -4.249 -31.299 5.508 -UC9 CAM C CH1 0 -4.022 -32.753 5.446 -UC9 CBC C CH3 0 -2.879 -33.155 6.358 -UC9 CAN C CR6 0 -5.309 -33.522 5.724 -UC9 CAO C CR16 0 -5.838 -34.385 4.761 -UC9 CAS C CR16 0 -5.962 -33.364 6.948 -UC9 CAR C CR56 0 -7.117 -34.062 7.177 -UC9 OAW O O2 0 -7.920 -34.063 8.294 -UC9 CAV C CH2 0 -8.983 -34.976 8.008 -UC9 OAU O O2 0 -8.800 -35.501 6.680 -UC9 CAQ C CR56 0 -7.643 -34.918 6.220 -UC9 CAP C CR6 0 -7.020 -35.101 4.997 -UC9 CAT C CR6 0 -7.570 -36.017 3.953 -UC9 CAX C CR16 0 -7.728 -35.586 2.638 -UC9 CAY C CR16 0 -8.234 -36.434 1.665 -UC9 CAZ C CR6 0 -8.596 -37.737 1.985 -UC9 CBD C C 0 -9.144 -38.657 0.935 -UC9 OBF O O 0 -10.022 -38.212 0.172 -UC9 OBE O OC -1 -8.692 -39.815 0.886 -UC9 CBA C CR16 0 -8.439 -38.175 3.294 -UC9 CBB C CR16 0 -7.930 -37.326 4.263 -UC9 H1 H H 0 -7.982 -30.613 7.655 -UC9 H2 H H 0 -7.245 -30.512 6.254 -UC9 H3 H H 0 -8.260 -29.378 6.699 -UC9 H4 H H 0 -6.815 -28.719 8.405 -UC9 H5 H H 0 -5.813 -29.887 8.034 -UC9 H6 H H 0 -5.916 -24.519 6.957 -UC9 H7 H H 0 -5.762 -24.310 5.458 -UC9 H8 H H 0 -2.570 -28.471 4.176 -UC9 H9 H H 0 -3.464 -27.831 3.125 -UC9 H10 H H 0 -3.752 -32.948 4.509 -UC9 H11 H H 0 -3.059 -34.029 6.746 -UC9 H12 H H 0 -2.779 -32.501 7.073 -UC9 H13 H H 0 -2.054 -33.197 5.843 -UC9 H14 H H 0 -5.397 -34.492 3.936 -UC9 H15 H H 0 -5.609 -32.783 7.599 -UC9 H16 H H 0 -9.844 -34.514 8.067 -UC9 H17 H H 0 -8.978 -35.708 8.658 -UC9 H18 H H 0 -7.488 -34.703 2.404 -UC9 H19 H H 0 -8.335 -36.122 0.783 -UC9 H21 H H 0 -8.678 -39.055 3.525 -UC9 H22 H H 0 -7.831 -37.640 5.148 +UC9 C4 C1 C CR6 0 -5.751 -28.207 6.742 +UC9 C5 C2 C CR6 0 -4.879 -28.645 5.745 +UC9 C6 C3 C CR6 0 -4.289 -27.671 4.881 +UC9 N1 N1 N N20 0 -4.577 -26.371 5.039 +UC9 N3 N2 N N20 0 -6.026 -26.898 6.880 +UC9 CAK C4 C CH3 0 -7.746 -29.687 7.196 +UC9 CAI C5 C CH2 0 -6.439 -29.127 7.713 +UC9 C2 C6 C CR6 0 -5.428 -26.041 6.025 +UC9 NAH N3 N NH2 0 -5.709 -24.727 6.172 +UC9 NAG N4 N NH2 0 -3.437 -27.982 3.890 +UC9 CAJ C7 C CSP 0 -4.581 -30.043 5.587 +UC9 CAL C8 C CSP 0 -4.357 -31.208 5.458 +UC9 CAM C9 C CH1 0 -4.126 -32.656 5.306 +UC9 CBC C10 C CH3 0 -2.865 -33.069 6.074 +UC9 CAN C11 C CR6 0 -5.369 -33.471 5.655 +UC9 CAO C12 C CR16 0 -5.891 -34.378 4.734 +UC9 CAS C13 C CR16 0 -6.007 -33.303 6.879 +UC9 CAR C14 C CR56 0 -7.117 -34.050 7.145 +UC9 OAW O1 O O 0 -7.894 -34.044 8.281 +UC9 CAV C15 C CH2 0 -8.935 -34.991 8.045 +UC9 OAU O2 O O 0 -8.742 -35.569 6.744 +UC9 CAQ C16 C CR56 0 -7.616 -34.952 6.231 +UC9 CAP C17 C CR6 0 -7.012 -35.184 5.006 +UC9 CAT C18 C CR6 0 -7.548 -36.134 3.975 +UC9 CAX C19 C CR16 0 -7.407 -35.899 2.606 +UC9 CAY C20 C CR16 0 -7.884 -36.791 1.663 +UC9 CAZ C21 C CR6 0 -8.474 -37.988 2.052 +UC9 CBD C22 C C 0 -8.989 -38.983 1.014 +UC9 OBF O3 O O 0 -8.865 -38.712 -0.209 +UC9 OBE O4 O OC -1 -9.527 -40.052 1.404 +UC9 CBA C23 C CR16 0 -8.581 -38.255 3.412 +UC9 CBB C24 C CR16 0 -8.109 -37.354 4.348 +UC9 H1 H1 H H 0 -8.133 -30.276 7.863 +UC9 H2 H2 H H 0 -7.585 -30.186 6.380 +UC9 H3 H3 H H 0 -8.361 -28.960 7.013 +UC9 H4 H4 H H 0 -6.619 -28.637 8.544 +UC9 H5 H5 H H 0 -5.833 -29.856 7.962 +UC9 H6 H6 H H 0 -6.260 -24.460 6.802 +UC9 H7 H7 H H 0 -5.344 -24.132 5.639 +UC9 H8 H8 H H 0 -3.103 -27.346 3.388 +UC9 H9 H9 H H 0 -3.202 -28.807 3.726 +UC9 H10 H10 H H 0 -3.939 -32.779 4.341 +UC9 H11 H11 H H 0 -2.721 -34.026 5.971 +UC9 H12 H12 H H 0 -2.974 -32.857 7.017 +UC9 H13 H13 H H 0 -2.097 -32.587 5.720 +UC9 H14 H14 H H 0 -5.442 -34.492 3.916 +UC9 H15 H15 H H 0 -5.672 -32.687 7.510 +UC9 H16 H16 H H 0 -8.910 -35.693 8.729 +UC9 H17 H17 H H 0 -9.807 -34.546 8.087 +UC9 H18 H18 H H 0 -7.029 -35.088 2.306 +UC9 H19 H19 H H 0 -7.799 -36.583 0.749 +UC9 H21 H21 H H 0 -8.975 -39.058 3.705 +UC9 H22 H22 H H 0 -8.197 -37.565 5.263 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +UC9 C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH){1|N<2>,2|N<3>} +UC9 C5 C[6a](C[6a]N[6a]C)(C[6a]N[6a]N)(CC){1|C<3>} +UC9 C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<4>,1|N<2>,1|N<3>} +UC9 N1 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<2>,1|C<3>} +UC9 N3 N[6a](C[6a]C[6a]C)(C[6a]N[6a]N){1|C<2>,1|C<3>} +UC9 CAK C(CC[6a]HH)(H)3 +UC9 CAI C(C[6a]C[6a]N[6a])(CH3)(H)2 +UC9 C2 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|C<4>,1|N<3>} +UC9 NAH N(C[6a]N[6a]2)(H)2 +UC9 NAG N(C[6a]C[6a]N[6a])(H)2 +UC9 CAJ C(C[6a]C[6a]2)(CC) +UC9 CAL C(CC[6a]CH)(CC[6a]) +UC9 CAM C(C[6a]C[6a]2)(CH3)(CC)(H) +UC9 CBC C(CC[6a]CH)(H)3 +UC9 CAN C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CCCH){1|O<2>,2|C<3>} +UC9 CAO C[6a](C[6a]C[5,6a]C[6a])(C[6a]C[6a]C)(H){1|H<1>,1|O<2>,3|C<3>} +UC9 CAS C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>} +UC9 CAR C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]H)(O[5]C[5]){1|C<4>,2|C<3>,2|H<1>} +UC9 OAW O[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH){1|H<1>,2|C<3>} +UC9 CAV C[5](O[5]C[5,6a])2(H)2{2|C<3>} +UC9 OAU O[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH){3|C<3>} +UC9 CAQ C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6a]2)(O[5]C[5]){3|C<3>,4|H<1>} +UC9 CAP C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]2)(C[6a]C[6a]H){1|O<2>,2|C<4>,2|H<1>,3|C<3>} +UC9 CAT C[6a](C[6a]C[5,6a]C[6a])(C[6a]C[6a]H)2{1|O<2>,3|C<3>,3|H<1>} +UC9 CAX C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +UC9 CAY C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +UC9 CAZ C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>} +UC9 CBD C(C[6a]C[6a]2)(O)2 +UC9 OBF O(CC[6a]O) +UC9 OBE O(CC[6a]O) +UC9 CBA C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +UC9 CBB C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +UC9 H1 H(CCHH) +UC9 H2 H(CCHH) +UC9 H3 H(CCHH) +UC9 H4 H(CC[6a]CH) +UC9 H5 H(CC[6a]CH) +UC9 H6 H(NC[6a]H) +UC9 H7 H(NC[6a]H) +UC9 H8 H(NC[6a]H) +UC9 H9 H(NC[6a]H) +UC9 H10 H(CC[6a]CC) +UC9 H11 H(CCHH) +UC9 H12 H(CCHH) +UC9 H13 H(CCHH) +UC9 H14 H(C[6a]C[6a]2) +UC9 H15 H(C[6a]C[5,6a]C[6a]) +UC9 H16 H(C[5]O[5]2H) +UC9 H17 H(C[5]O[5]2H) +UC9 H18 H(C[6a]C[6a]2) +UC9 H19 H(C[6a]C[6a]2) +UC9 H21 H(C[6a]C[6a]2) +UC9 H22 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -UC9 CBD OBF DOUBLE n 1.244 0.0200 1.244 0.0200 -UC9 CBD OBE SINGLE n 1.244 0.0200 1.244 0.0200 -UC9 CAZ CBD SINGLE n 1.498 0.0200 1.498 0.0200 -UC9 CAY CAZ SINGLE y 1.385 0.0114 1.385 0.0114 -UC9 CAX CAY DOUBLE y 1.382 0.0104 1.382 0.0104 -UC9 CAZ CBA DOUBLE y 1.385 0.0114 1.385 0.0114 -UC9 C6 NAG SINGLE n 1.343 0.0100 1.343 0.0100 -UC9 C6 N1 DOUBLE y 1.339 0.0100 1.339 0.0100 -UC9 N1 C2 SINGLE y 1.342 0.0100 1.342 0.0100 -UC9 CAT CAX SINGLE y 1.389 0.0100 1.389 0.0100 -UC9 CBA CBB SINGLE y 1.382 0.0104 1.382 0.0104 -UC9 C2 NAH SINGLE n 1.334 0.0100 1.334 0.0100 -UC9 C5 C6 SINGLE y 1.433 0.0100 1.433 0.0100 -UC9 N3 C2 DOUBLE y 1.350 0.0100 1.350 0.0100 -UC9 CAT CBB DOUBLE y 1.389 0.0100 1.389 0.0100 -UC9 CAP CAT SINGLE n 1.493 0.0100 1.493 0.0100 -UC9 C5 CAJ SINGLE n 1.439 0.0120 1.439 0.0120 -UC9 C4 C5 DOUBLE y 1.376 0.0200 1.376 0.0200 -UC9 C4 N3 SINGLE y 1.339 0.0100 1.339 0.0100 -UC9 CAJ CAL TRIPLE n 1.195 0.0100 1.195 0.0100 -UC9 CAO CAP DOUBLE y 1.397 0.0100 1.397 0.0100 -UC9 CAN CAO SINGLE y 1.390 0.0100 1.390 0.0100 -UC9 C4 CAI SINGLE n 1.504 0.0100 1.504 0.0100 -UC9 CAL CAM SINGLE n 1.472 0.0100 1.472 0.0100 -UC9 CAQ CAP SINGLE y 1.379 0.0163 1.379 0.0163 -UC9 CAK CAI SINGLE n 1.509 0.0200 1.509 0.0200 -UC9 CAM CAN SINGLE n 1.523 0.0100 1.523 0.0100 -UC9 CAM CBC SINGLE n 1.514 0.0110 1.514 0.0110 -UC9 CAN CAS DOUBLE y 1.388 0.0106 1.388 0.0106 -UC9 OAU CAQ SINGLE n 1.376 0.0100 1.376 0.0100 -UC9 CAR CAQ DOUBLE y 1.391 0.0141 1.391 0.0141 -UC9 CAV OAU SINGLE n 1.438 0.0100 1.438 0.0100 -UC9 CAS CAR SINGLE y 1.366 0.0100 1.366 0.0100 -UC9 CAR OAW SINGLE n 1.376 0.0100 1.376 0.0100 -UC9 OAW CAV SINGLE n 1.428 0.0104 1.428 0.0104 -UC9 CAK H1 SINGLE n 1.089 0.0100 0.972 0.0140 -UC9 CAK H2 SINGLE n 1.089 0.0100 0.972 0.0140 -UC9 CAK H3 SINGLE n 1.089 0.0100 0.972 0.0140 -UC9 CAI H4 SINGLE n 1.089 0.0100 0.981 0.0150 -UC9 CAI H5 SINGLE n 1.089 0.0100 0.981 0.0150 -UC9 NAH H6 SINGLE n 1.016 0.0100 0.877 0.0200 -UC9 NAH H7 SINGLE n 1.016 0.0100 0.877 0.0200 -UC9 NAG H8 SINGLE n 1.016 0.0100 0.877 0.0200 -UC9 NAG H9 SINGLE n 1.016 0.0100 0.877 0.0200 -UC9 CAM H10 SINGLE n 1.089 0.0100 0.994 0.0200 -UC9 CBC H11 SINGLE n 1.089 0.0100 0.973 0.0148 -UC9 CBC H12 SINGLE n 1.089 0.0100 0.973 0.0148 -UC9 CBC H13 SINGLE n 1.089 0.0100 0.973 0.0148 -UC9 CAO H14 SINGLE n 1.082 0.0130 0.942 0.0177 -UC9 CAS H15 SINGLE n 1.082 0.0130 0.941 0.0105 -UC9 CAV H16 SINGLE n 1.089 0.0100 0.979 0.0146 -UC9 CAV H17 SINGLE n 1.089 0.0100 0.979 0.0146 -UC9 CAX H18 SINGLE n 1.082 0.0130 0.944 0.0200 -UC9 CAY H19 SINGLE n 1.082 0.0130 0.941 0.0168 -UC9 CBA H21 SINGLE n 1.082 0.0130 0.941 0.0168 -UC9 CBB H22 SINGLE n 1.082 0.0130 0.944 0.0200 +UC9 CBD OBF DOUBLE n 1.255 0.0175 1.255 0.0175 +UC9 CBD OBE SINGLE n 1.255 0.0175 1.255 0.0175 +UC9 CAZ CBD SINGLE n 1.507 0.0165 1.507 0.0165 +UC9 CAY CAZ SINGLE y 1.388 0.0140 1.388 0.0140 +UC9 CAX CAY DOUBLE y 1.382 0.0137 1.382 0.0137 +UC9 CAZ CBA DOUBLE y 1.388 0.0140 1.388 0.0140 +UC9 C6 NAG SINGLE n 1.340 0.0100 1.340 0.0100 +UC9 C6 N1 DOUBLE y 1.340 0.0100 1.340 0.0100 +UC9 N1 C2 SINGLE y 1.343 0.0100 1.343 0.0100 +UC9 CAT CAX SINGLE y 1.390 0.0100 1.390 0.0100 +UC9 CBA CBB SINGLE y 1.382 0.0137 1.382 0.0137 +UC9 C2 NAH SINGLE n 1.350 0.0100 1.350 0.0100 +UC9 C5 C6 SINGLE y 1.426 0.0115 1.426 0.0115 +UC9 N3 C2 DOUBLE y 1.350 0.0100 1.350 0.0100 +UC9 CAT CBB DOUBLE y 1.390 0.0100 1.390 0.0100 +UC9 CAP CAT SINGLE n 1.486 0.0100 1.486 0.0100 +UC9 C5 CAJ SINGLE n 1.437 0.0100 1.437 0.0100 +UC9 C4 C5 DOUBLE y 1.392 0.0100 1.392 0.0100 +UC9 C4 N3 SINGLE y 1.344 0.0128 1.344 0.0128 +UC9 CAJ CAL TRIPLE n 1.193 0.0100 1.193 0.0100 +UC9 CAO CAP DOUBLE y 1.399 0.0100 1.399 0.0100 +UC9 CAN CAO SINGLE y 1.391 0.0100 1.391 0.0100 +UC9 C4 CAI SINGLE n 1.501 0.0100 1.501 0.0100 +UC9 CAL CAM SINGLE n 1.473 0.0100 1.473 0.0100 +UC9 CAQ CAP SINGLE y 1.379 0.0100 1.379 0.0100 +UC9 CAK CAI SINGLE n 1.512 0.0200 1.512 0.0200 +UC9 CAM CAN SINGLE n 1.521 0.0100 1.521 0.0100 +UC9 CAM CBC SINGLE n 1.531 0.0110 1.531 0.0110 +UC9 CAN CAS DOUBLE y 1.388 0.0131 1.388 0.0131 +UC9 OAU CAQ SINGLE n 1.380 0.0142 1.380 0.0142 +UC9 CAR CAQ DOUBLE y 1.379 0.0144 1.379 0.0144 +UC9 CAV OAU SINGLE n 1.436 0.0160 1.436 0.0160 +UC9 CAS CAR SINGLE y 1.367 0.0100 1.367 0.0100 +UC9 CAR OAW SINGLE n 1.377 0.0100 1.377 0.0100 +UC9 OAW CAV SINGLE n 1.428 0.0111 1.428 0.0111 +UC9 CAK H1 SINGLE n 1.092 0.0100 0.970 0.0138 +UC9 CAK H2 SINGLE n 1.092 0.0100 0.970 0.0138 +UC9 CAK H3 SINGLE n 1.092 0.0100 0.970 0.0138 +UC9 CAI H4 SINGLE n 1.092 0.0100 0.981 0.0200 +UC9 CAI H5 SINGLE n 1.092 0.0100 0.981 0.0200 +UC9 NAH H6 SINGLE n 1.013 0.0120 0.877 0.0200 +UC9 NAH H7 SINGLE n 1.013 0.0120 0.877 0.0200 +UC9 NAG H8 SINGLE n 1.013 0.0120 0.875 0.0200 +UC9 NAG H9 SINGLE n 1.013 0.0120 0.875 0.0200 +UC9 CAM H10 SINGLE n 1.092 0.0100 0.990 0.0200 +UC9 CBC H11 SINGLE n 1.092 0.0100 0.973 0.0153 +UC9 CBC H12 SINGLE n 1.092 0.0100 0.973 0.0153 +UC9 CBC H13 SINGLE n 1.092 0.0100 0.973 0.0153 +UC9 CAO H14 SINGLE n 1.085 0.0150 0.942 0.0153 +UC9 CAS H15 SINGLE n 1.085 0.0150 0.943 0.0100 +UC9 CAV H16 SINGLE n 1.092 0.0100 0.980 0.0160 +UC9 CAV H17 SINGLE n 1.092 0.0100 0.980 0.0160 +UC9 CAX H18 SINGLE n 1.085 0.0150 0.945 0.0145 +UC9 CAY H19 SINGLE n 1.085 0.0150 0.942 0.0169 +UC9 CBA H21 SINGLE n 1.085 0.0150 0.942 0.0169 +UC9 CBB H22 SINGLE n 1.085 0.0150 0.945 0.0145 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -147,99 +206,100 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -UC9 C5 C4 N3 120.348 1.50 -UC9 C5 C4 CAI 123.654 3.00 -UC9 N3 C4 CAI 115.998 1.50 -UC9 C6 C5 CAJ 120.054 1.50 -UC9 C6 C5 C4 119.892 1.50 -UC9 CAJ C5 C4 120.054 1.50 -UC9 NAG C6 N1 117.395 1.55 -UC9 NAG C6 C5 121.629 1.50 -UC9 N1 C6 C5 120.975 1.50 -UC9 C6 N1 C2 117.338 1.50 -UC9 C2 N3 C4 117.291 1.50 -UC9 CAI CAK H1 109.510 1.50 -UC9 CAI CAK H2 109.510 1.50 -UC9 CAI CAK H3 109.510 1.50 -UC9 H1 CAK H2 109.417 1.50 -UC9 H1 CAK H3 109.417 1.50 -UC9 H2 CAK H3 109.417 1.50 -UC9 C4 CAI CAK 113.109 2.01 -UC9 C4 CAI H4 108.900 1.50 -UC9 C4 CAI H5 108.900 1.50 -UC9 CAK CAI H4 108.961 1.50 -UC9 CAK CAI H5 108.961 1.50 -UC9 H4 CAI H5 107.833 1.50 -UC9 N1 C2 NAH 117.794 1.50 -UC9 N1 C2 N3 124.155 1.50 -UC9 NAH C2 N3 118.051 1.50 -UC9 C2 NAH H6 119.826 1.50 -UC9 C2 NAH H7 119.826 1.50 -UC9 H6 NAH H7 120.348 1.96 -UC9 C6 NAG H8 119.860 1.50 -UC9 C6 NAG H9 119.860 1.50 -UC9 H8 NAG H9 120.280 1.85 -UC9 C5 CAJ CAL 176.822 1.59 -UC9 CAJ CAL CAM 180.000 3.00 -UC9 CAL CAM CAN 112.145 2.00 -UC9 CAL CAM CBC 110.326 2.62 -UC9 CAL CAM H10 106.629 1.50 -UC9 CAN CAM CBC 112.933 2.00 -UC9 CAN CAM H10 107.683 1.50 -UC9 CBC CAM H10 108.681 1.50 -UC9 CAM CBC H11 109.528 1.50 -UC9 CAM CBC H12 109.528 1.50 -UC9 CAM CBC H13 109.528 1.50 -UC9 H11 CBC H12 109.411 1.50 -UC9 H11 CBC H13 109.411 1.50 -UC9 H12 CBC H13 109.411 1.50 -UC9 CAO CAN CAM 120.550 1.50 -UC9 CAO CAN CAS 118.869 1.50 -UC9 CAM CAN CAS 120.582 1.50 -UC9 CAP CAO CAN 120.657 1.50 -UC9 CAP CAO H14 119.404 1.50 -UC9 CAN CAO H14 119.939 1.50 -UC9 CAN CAS CAR 118.240 1.50 -UC9 CAN CAS H15 120.429 1.50 -UC9 CAR CAS H15 121.331 1.50 -UC9 CAQ CAR CAS 121.473 1.50 -UC9 CAQ CAR OAW 110.138 1.50 -UC9 CAS CAR OAW 128.388 1.50 -UC9 CAR OAW CAV 105.409 1.50 -UC9 OAU CAV OAW 108.187 1.50 -UC9 OAU CAV H16 109.983 1.50 -UC9 OAU CAV H17 109.983 1.50 -UC9 OAW CAV H16 109.983 1.50 -UC9 OAW CAV H17 109.983 1.50 -UC9 H16 CAV H17 108.633 1.82 -UC9 CAQ OAU CAV 105.381 1.50 -UC9 CAP CAQ OAU 126.388 2.14 -UC9 CAP CAQ CAR 122.422 1.50 -UC9 OAU CAQ CAR 111.190 1.50 -UC9 CAT CAP CAO 120.398 1.95 -UC9 CAT CAP CAQ 121.262 2.18 -UC9 CAO CAP CAQ 118.339 1.80 -UC9 CAX CAT CBB 118.329 1.50 -UC9 CAX CAT CAP 120.836 1.50 -UC9 CBB CAT CAP 120.836 1.50 -UC9 CAY CAX CAT 120.893 1.50 -UC9 CAY CAX H18 119.462 1.50 -UC9 CAT CAX H18 119.646 1.50 -UC9 CAZ CAY CAX 120.461 1.50 -UC9 CAZ CAY H19 119.885 1.50 -UC9 CAX CAY H19 119.654 1.50 -UC9 CBD CAZ CAY 120.519 1.50 -UC9 CBD CAZ CBA 120.519 1.50 -UC9 CAY CAZ CBA 118.963 1.50 -UC9 OBF CBD OBE 124.418 1.50 -UC9 OBF CBD CAZ 117.791 1.50 -UC9 OBE CBD CAZ 117.791 1.50 -UC9 CAZ CBA CBB 120.461 1.50 -UC9 CAZ CBA H21 119.885 1.50 -UC9 CBB CBA H21 119.654 1.50 -UC9 CBA CBB CAT 120.893 1.50 -UC9 CBA CBB H22 119.462 1.50 -UC9 CAT CBB H22 119.646 1.50 +UC9 C5 C4 N3 120.490 1.50 +UC9 C5 C4 CAI 122.658 1.50 +UC9 N3 C4 CAI 116.852 2.16 +UC9 C6 C5 CAJ 120.298 1.50 +UC9 C6 C5 C4 119.549 2.35 +UC9 CAJ C5 C4 120.153 2.34 +UC9 NAG C6 N1 117.095 1.50 +UC9 NAG C6 C5 122.435 1.50 +UC9 N1 C6 C5 120.470 1.50 +UC9 C6 N1 C2 116.740 1.50 +UC9 C2 N3 C4 116.811 1.50 +UC9 CAI CAK H1 109.516 1.50 +UC9 CAI CAK H2 109.516 1.50 +UC9 CAI CAK H3 109.516 1.50 +UC9 H1 CAK H2 109.418 1.57 +UC9 H1 CAK H3 109.418 1.57 +UC9 H2 CAK H3 109.418 1.57 +UC9 C4 CAI CAK 112.756 3.00 +UC9 C4 CAI H4 108.956 1.50 +UC9 C4 CAI H5 108.956 1.50 +UC9 CAK CAI H4 109.226 3.00 +UC9 CAK CAI H5 109.226 3.00 +UC9 H4 CAI H5 106.738 3.00 +UC9 N1 C2 NAH 116.812 1.50 +UC9 N1 C2 N3 125.941 1.50 +UC9 NAH C2 N3 117.248 1.50 +UC9 C2 NAH H6 119.879 3.00 +UC9 C2 NAH H7 119.879 3.00 +UC9 H6 NAH H7 120.242 3.00 +UC9 C6 NAG H8 119.897 3.00 +UC9 C6 NAG H9 119.897 3.00 +UC9 H8 NAG H9 120.206 3.00 +UC9 C5 CAJ CAL 180.000 3.00 +UC9 CAJ CAL CAM 180.000 3.00 +UC9 CAL CAM CAN 111.872 2.00 +UC9 CAL CAM CBC 110.534 3.00 +UC9 CAL CAM H10 107.505 3.00 +UC9 CAN CAM CBC 112.514 3.00 +UC9 CAN CAM H10 107.612 2.01 +UC9 CBC CAM H10 108.549 2.04 +UC9 CAM CBC H11 109.481 1.50 +UC9 CAM CBC H12 109.481 1.50 +UC9 CAM CBC H13 109.481 1.50 +UC9 H11 CBC H12 109.394 1.50 +UC9 H11 CBC H13 109.394 1.50 +UC9 H12 CBC H13 109.394 1.50 +UC9 CAO CAN CAM 120.500 1.87 +UC9 CAO CAN CAS 118.867 1.50 +UC9 CAM CAN CAS 120.633 1.87 +UC9 CAP CAO CAN 120.643 1.94 +UC9 CAP CAO H14 119.418 1.50 +UC9 CAN CAO H14 119.939 1.50 +UC9 CAN CAS CAR 118.201 1.50 +UC9 CAN CAS H15 120.421 1.50 +UC9 CAR CAS H15 121.378 1.50 +UC9 CAQ CAR CAS 121.427 1.50 +UC9 CAQ CAR OAW 109.871 1.79 +UC9 CAS CAR OAW 128.702 1.50 +UC9 CAR OAW CAV 105.344 1.50 +UC9 OAU CAV OAW 108.132 1.50 +UC9 OAU CAV H16 109.979 1.50 +UC9 OAU CAV H17 109.979 1.50 +UC9 OAW CAV H16 109.979 1.50 +UC9 OAW CAV H17 109.979 1.50 +UC9 H16 CAV H17 108.711 3.00 +UC9 CAQ OAU CAV 104.427 1.50 +UC9 CAP CAQ OAU 126.579 2.53 +UC9 CAP CAQ CAR 122.582 1.50 +UC9 OAU CAQ CAR 110.839 1.50 +UC9 CAT CAP CAO 119.461 2.20 +UC9 CAT CAP CAQ 122.260 3.00 +UC9 CAO CAP CAQ 118.280 3.00 +UC9 CAX CAT CBB 118.289 1.50 +UC9 CAX CAT CAP 120.855 1.64 +UC9 CBB CAT CAP 120.855 1.64 +UC9 CAY CAX CAT 120.872 1.50 +UC9 CAY CAX H18 119.492 1.50 +UC9 CAT CAX H18 119.636 1.50 +UC9 CAZ CAY CAX 120.323 1.50 +UC9 CAZ CAY H19 119.966 1.50 +UC9 CAX CAY H19 119.711 1.50 +UC9 CBD CAZ CAY 120.339 1.50 +UC9 CBD CAZ CBA 120.339 1.50 +UC9 CAY CAZ CBA 119.322 1.50 +UC9 OBF CBD OBE 124.364 2.43 +UC9 OBF CBD CAZ 117.818 1.93 +UC9 OBE CBD CAZ 117.818 1.93 +UC9 CAZ CBA CBB 120.323 1.50 +UC9 CAZ CBA H21 119.966 1.50 +UC9 CBB CBA H21 119.711 1.50 +UC9 CBA CBB CAT 120.872 1.50 +UC9 CBA CBB H22 119.492 1.50 +UC9 CAT CBB H22 119.636 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -250,38 +310,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -UC9 const_sp2_sp2_4 CAI C4 C5 CAJ 0.000 5.0 2 -UC9 const_60 CAI C4 N3 C2 180.000 10.0 2 -UC9 sp2_sp3_2 C5 C4 CAI CAK -90.000 10.0 6 -UC9 other_tor_3 C5 CAJ CAL CAM 180.000 10.0 1 -UC9 sp3_sp3_16 CAL CAM CBC H11 180.000 10.0 3 -UC9 sp2_sp3_7 CAO CAN CAM CAL 150.000 10.0 6 -UC9 const_17 CAM CAN CAO CAP 180.000 10.0 2 -UC9 const_63 CAM CAN CAS CAR 180.000 10.0 2 -UC9 const_20 CAN CAO CAP CAT 180.000 10.0 2 -UC9 const_31 CAQ CAR CAS CAN 0.000 10.0 2 -UC9 sp2_sp2_19 CAQ CAR OAW CAV 0.000 5.0 2 -UC9 const_27 CAP CAQ CAR CAS 0.000 10.0 2 -UC9 sp3_sp3_4 OAU CAV OAW CAR -60.000 10.0 3 -UC9 sp3_sp3_1 OAW CAV OAU CAQ 60.000 10.0 3 -UC9 other_tor_1 CAL CAJ C5 C6 90.000 10.0 1 -UC9 const_sp2_sp2_8 CAJ C5 C6 NAG 0.000 5.0 2 -UC9 sp2_sp2_2 CAP CAQ OAU CAV 180.000 5.0 2 -UC9 const_26 CAT CAP CAQ OAU 0.000 10.0 2 -UC9 sp2_sp2_15 CAO CAP CAT CAX 180.000 5.0 2 -UC9 const_35 CBB CAT CAX CAY 0.000 10.0 2 -UC9 const_55 CAX CAT CBB CBA 0.000 10.0 2 -UC9 const_39 CAT CAX CAY CAZ 0.000 10.0 2 -UC9 const_44 CAX CAY CAZ CBD 180.000 10.0 2 -UC9 sp2_sp2_3 CAY CAZ CBD OBF 180.000 5.0 2 -UC9 const_49 CBD CAZ CBA CBB 180.000 10.0 2 -UC9 const_10 NAG C6 N1 C2 180.000 10.0 2 -UC9 sp2_sp2_9 N1 C6 NAG H8 0.000 5.0 2 -UC9 const_51 CAZ CBA CBB CAT 0.000 10.0 2 -UC9 const_12 NAH C2 N1 C6 180.000 10.0 2 -UC9 const_14 NAH C2 N3 C4 180.000 10.0 2 -UC9 sp3_sp3_7 C4 CAI CAK H1 180.000 10.0 3 -UC9 sp2_sp2_11 N1 C2 NAH H6 180.000 5.0 2 +UC9 const_0 CAI C4 C5 CAJ 0.000 0.0 1 +UC9 const_1 CAI C4 N3 C2 180.000 0.0 1 +UC9 sp2_sp3_1 C5 C4 CAI CAK -90.000 20.0 6 +UC9 sp3_sp3_1 CAL CAM CBC H11 180.000 10.0 3 +UC9 sp2_sp3_2 CAO CAN CAM CAL 150.000 20.0 6 +UC9 const_2 CAM CAN CAO CAP 180.000 0.0 1 +UC9 const_3 CAM CAN CAS CAR 180.000 0.0 1 +UC9 const_4 CAN CAO CAP CAT 180.000 0.0 1 +UC9 const_5 CAQ CAR CAS CAN 0.000 0.0 1 +UC9 sp2_sp2_1 CAQ CAR OAW CAV 0.000 5.0 1 +UC9 const_6 CAP CAQ CAR CAS 0.000 0.0 1 +UC9 sp2_sp3_3 OAU CAV OAW CAR -60.000 20.0 3 +UC9 sp2_sp3_4 OAW CAV OAU CAQ 60.000 20.0 3 +UC9 const_7 CAJ C5 C6 NAG 0.000 0.0 1 +UC9 sp2_sp2_2 CAP CAQ OAU CAV 180.000 5.0 1 +UC9 const_8 CAT CAP CAQ OAU 0.000 0.0 1 +UC9 sp2_sp2_3 CAO CAP CAT CAX 180.000 5.0 2 +UC9 const_9 CBB CAT CAX CAY 0.000 0.0 1 +UC9 const_10 CAX CAT CBB CBA 0.000 0.0 1 +UC9 const_11 CAT CAX CAY CAZ 0.000 0.0 1 +UC9 const_12 CAX CAY CAZ CBD 180.000 0.0 1 +UC9 sp2_sp2_4 CAY CAZ CBD OBF 180.000 5.0 2 +UC9 const_13 CBD CAZ CBA CBB 180.000 0.0 1 +UC9 const_14 NAG C6 N1 C2 180.000 0.0 1 +UC9 sp2_sp2_5 N1 C6 NAG H8 0.000 5.0 2 +UC9 const_15 CAZ CBA CBB CAT 0.000 0.0 1 +UC9 const_16 NAH C2 N1 C6 180.000 0.0 1 +UC9 const_17 NAH C2 N3 C4 180.000 0.0 1 +UC9 sp3_sp3_2 C4 CAI CAK H1 180.000 10.0 3 +UC9 sp2_sp2_6 N1 C2 NAH H6 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -290,77 +349,109 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -UC9 chir_1 CAM CAL CAN CBC positive +UC9 chir_1 CAM CAL CAN CBC positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -UC9 plan-1 C2 0.020 -UC9 plan-1 C4 0.020 -UC9 plan-1 C5 0.020 -UC9 plan-1 C6 0.020 -UC9 plan-1 CAI 0.020 -UC9 plan-1 CAJ 0.020 -UC9 plan-1 N1 0.020 -UC9 plan-1 N3 0.020 -UC9 plan-1 NAG 0.020 -UC9 plan-1 NAH 0.020 -UC9 plan-2 CAM 0.020 -UC9 plan-2 CAN 0.020 -UC9 plan-2 CAO 0.020 -UC9 plan-2 CAP 0.020 -UC9 plan-2 CAQ 0.020 -UC9 plan-2 CAR 0.020 -UC9 plan-2 CAS 0.020 -UC9 plan-2 CAT 0.020 -UC9 plan-2 H14 0.020 -UC9 plan-2 H15 0.020 -UC9 plan-2 OAU 0.020 -UC9 plan-2 OAW 0.020 -UC9 plan-3 CAP 0.020 -UC9 plan-3 CAT 0.020 -UC9 plan-3 CAX 0.020 -UC9 plan-3 CAY 0.020 -UC9 plan-3 CAZ 0.020 -UC9 plan-3 CBA 0.020 -UC9 plan-3 CBB 0.020 -UC9 plan-3 CBD 0.020 -UC9 plan-3 H18 0.020 -UC9 plan-3 H19 0.020 -UC9 plan-3 H21 0.020 -UC9 plan-3 H22 0.020 -UC9 plan-4 C2 0.020 -UC9 plan-4 H6 0.020 -UC9 plan-4 H7 0.020 -UC9 plan-4 NAH 0.020 -UC9 plan-5 C6 0.020 -UC9 plan-5 H8 0.020 -UC9 plan-5 H9 0.020 -UC9 plan-5 NAG 0.020 -UC9 plan-6 CAZ 0.020 -UC9 plan-6 CBD 0.020 -UC9 plan-6 OBE 0.020 -UC9 plan-6 OBF 0.020 +UC9 plan-1 C2 0.020 +UC9 plan-1 C4 0.020 +UC9 plan-1 C5 0.020 +UC9 plan-1 C6 0.020 +UC9 plan-1 CAI 0.020 +UC9 plan-1 CAJ 0.020 +UC9 plan-1 N1 0.020 +UC9 plan-1 N3 0.020 +UC9 plan-1 NAG 0.020 +UC9 plan-1 NAH 0.020 +UC9 plan-2 CAM 0.020 +UC9 plan-2 CAN 0.020 +UC9 plan-2 CAO 0.020 +UC9 plan-2 CAP 0.020 +UC9 plan-2 CAQ 0.020 +UC9 plan-2 CAR 0.020 +UC9 plan-2 CAS 0.020 +UC9 plan-2 CAT 0.020 +UC9 plan-2 H14 0.020 +UC9 plan-2 H15 0.020 +UC9 plan-2 OAU 0.020 +UC9 plan-2 OAW 0.020 +UC9 plan-3 CAP 0.020 +UC9 plan-3 CAT 0.020 +UC9 plan-3 CAX 0.020 +UC9 plan-3 CAY 0.020 +UC9 plan-3 CAZ 0.020 +UC9 plan-3 CBA 0.020 +UC9 plan-3 CBB 0.020 +UC9 plan-3 CBD 0.020 +UC9 plan-3 H18 0.020 +UC9 plan-3 H19 0.020 +UC9 plan-3 H21 0.020 +UC9 plan-3 H22 0.020 +UC9 plan-4 C2 0.020 +UC9 plan-4 H6 0.020 +UC9 plan-4 H7 0.020 +UC9 plan-4 NAH 0.020 +UC9 plan-5 C6 0.020 +UC9 plan-5 H8 0.020 +UC9 plan-5 H9 0.020 +UC9 plan-5 NAG 0.020 +UC9 plan-6 CAZ 0.020 +UC9 plan-6 CBD 0.020 +UC9 plan-6 OBE 0.020 +UC9 plan-6 OBF 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +UC9 ring-1 C4 YES +UC9 ring-1 C5 YES +UC9 ring-1 C6 YES +UC9 ring-1 N1 YES +UC9 ring-1 N3 YES +UC9 ring-1 C2 YES +UC9 ring-2 CAN YES +UC9 ring-2 CAO YES +UC9 ring-2 CAS YES +UC9 ring-2 CAR YES +UC9 ring-2 CAQ YES +UC9 ring-2 CAP YES +UC9 ring-3 CAR NO +UC9 ring-3 OAW NO +UC9 ring-3 CAV NO +UC9 ring-3 OAU NO +UC9 ring-3 CAQ NO +UC9 ring-4 CAT YES +UC9 ring-4 CAX YES +UC9 ring-4 CAY YES +UC9 ring-4 CAZ YES +UC9 ring-4 CBA YES +UC9 ring-4 CBB YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -UC9 SMILES ACDLabs 12.01 c4(CC)c(C#CC(c2cc1OCOc1c(c2)c3ccc(cc3)C(=O)O)C)c(nc(n4)N)N -UC9 InChI InChI 1.03 InChI=1S/C24H22N4O4/c1-3-19-17(22(25)28-24(26)27-19)9-4-13(2)16-10-18(21-20(11-16)31-12-32-21)14-5-7-15(8-6-14)23(29)30/h5-8,10-11,13H,3,12H2,1-2H3,(H,29,30)(H4,25,26,27,28)/t13-/m1/s1 -UC9 InChIKey InChI 1.03 NQHZOWBSMCFILX-CYBMUJFWSA-N -UC9 SMILES_CANONICAL CACTVS 3.385 CCc1nc(N)nc(N)c1C#C[C@@H](C)c2cc3OCOc3c(c2)c4ccc(cc4)C(O)=O -UC9 SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1C#C[CH](C)c2cc3OCOc3c(c2)c4ccc(cc4)C(O)=O -UC9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 CCc1c(c(nc(n1)N)N)C#C[C@@H](C)c2cc(c3c(c2)OCO3)c4ccc(cc4)C(=O)O -UC9 SMILES "OpenEye OEToolkits" 2.0.4 CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(c3c(c2)OCO3)c4ccc(cc4)C(=O)O +UC9 SMILES ACDLabs 12.01 "c4(CC)c(C#CC(c2cc1OCOc1c(c2)c3ccc(cc3)C(=O)O)C)c(nc(n4)N)N" +UC9 InChI InChI 1.03 "InChI=1S/C24H22N4O4/c1-3-19-17(22(25)28-24(26)27-19)9-4-13(2)16-10-18(21-20(11-16)31-12-32-21)14-5-7-15(8-6-14)23(29)30/h5-8,10-11,13H,3,12H2,1-2H3,(H,29,30)(H4,25,26,27,28)/t13-/m1/s1" +UC9 InChIKey InChI 1.03 NQHZOWBSMCFILX-CYBMUJFWSA-N +UC9 SMILES_CANONICAL CACTVS 3.385 "CCc1nc(N)nc(N)c1C#C[C@@H](C)c2cc3OCOc3c(c2)c4ccc(cc4)C(O)=O" +UC9 SMILES CACTVS 3.385 "CCc1nc(N)nc(N)c1C#C[CH](C)c2cc3OCOc3c(c2)c4ccc(cc4)C(O)=O" +UC9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCc1c(c(nc(n1)N)N)C#C[C@@H](C)c2cc(c3c(c2)OCO3)c4ccc(cc4)C(=O)O" +UC9 SMILES "OpenEye OEToolkits" 2.0.4 "CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(c3c(c2)OCO3)c4ccc(cc4)C(=O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -UC9 acedrg 243 "dictionary generator" -UC9 acedrg_database 11 "data source" -UC9 rdkit 2017.03.2 "Chemoinformatics tool" -UC9 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UC9 acedrg 326 "dictionary generator" +UC9 acedrg_database 12 "data source" +UC9 rdkit 2023.03.3 "Chemoinformatics tool" +UC9 servalcat 0.4.120 'optimization tool' diff --git a/u/UF4.cif b/u/UF4.cif index 54c42f395..be0c6b2b3 100644 --- a/u/UF4.cif +++ b/u/UF4.cif @@ -7,151 +7,216 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -UF4 UF4 4-(3-{[(2S)-2-(6-methoxypyridin-3-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl}-3H-imidazo[4,5-b]pyridin-6-yl)-2-methylbut-3-yn-2-amine NON-POLYMER 59 34 . +UF4 UF4 "4-(3-{[(2S)-2-(6-methoxypyridin-3-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl}-3H-imidazo[4,5-b]pyridin-6-yl)-2-methylbut-3-yn-2-amine" NON-POLYMER 59 34 . data_comp_UF4 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -UF4 CBD C CH3 0 11.485 35.768 -10.325 -UF4 CBC C CT 0 10.522 34.590 -10.206 -UF4 CBF C CH3 0 10.309 33.937 -11.569 -UF4 NBE N NT2 0 9.233 35.050 -9.686 -UF4 CBB C CSP 0 11.113 33.581 -9.319 -UF4 CAZ C CSP 0 11.630 32.779 -8.599 -UF4 CAW C CR6 0 12.300 31.765 -7.828 -UF4 CAV C CR16 0 11.877 30.435 -7.871 -UF4 CAX C CR16 0 13.441 32.123 -6.990 -UF4 NAY N NRD6 0 14.100 31.216 -6.253 -UF4 CAU C CR56 0 13.647 29.970 -6.338 -UF4 CAT C CR56 0 12.580 29.506 -7.094 -UF4 NAS N NRD5 0 12.415 28.137 -6.918 -UF4 CAR C CR15 0 13.371 27.813 -6.076 -UF4 NAH N NT 0 14.143 28.865 -5.680 -UF4 CAG C CH2 0 15.287 28.841 -4.764 -UF4 CAA C CR6 0 15.220 27.765 -3.705 -UF4 CAF C CR16 0 15.911 26.565 -3.870 -UF4 CAB C CR16 0 14.474 27.953 -2.537 -UF4 CAC C CR16 0 14.412 26.973 -1.562 -UF4 CAD C CR66 0 15.103 25.783 -1.737 -UF4 OAI O O2 0 15.014 24.831 -0.742 -UF4 CAE C CR66 0 15.849 25.573 -2.892 -UF4 OBG O O2 0 16.555 24.411 -3.111 -UF4 CBH C CH2 0 16.254 23.329 -2.224 -UF4 CAJ C CH1 0 16.000 23.788 -0.798 -UF4 CAK C CR6 0 15.540 22.651 0.079 -UF4 CAL C CR16 0 16.387 22.076 1.024 -UF4 NAM N NRD6 0 16.016 21.055 1.826 -UF4 CAP C CR16 0 14.253 22.127 -0.030 -UF4 CAO C CR16 0 13.857 21.079 0.788 -UF4 CAN C CR6 0 14.787 20.584 1.701 -UF4 OAQ O O2 0 14.397 19.558 2.496 -UF4 CBA C CH3 0 14.193 19.831 3.891 -UF4 H1 H H 0 11.075 36.469 -10.861 -UF4 H2 H H 0 12.308 35.473 -10.753 -UF4 H3 H H 0 11.687 36.113 -9.438 -UF4 H4 H H 0 9.703 33.182 -11.476 -UF4 H5 H H 0 11.163 33.625 -11.917 -UF4 H6 H H 0 9.926 34.586 -12.184 -UF4 H7 H H 0 9.319 35.452 -8.898 -UF4 H8 H H 0 8.657 34.381 -9.589 -UF4 H10 H H 0 11.144 30.176 -8.404 -UF4 H11 H H 0 13.723 33.019 -6.964 -UF4 H12 H H 0 13.510 26.929 -5.764 -UF4 H13 H H 0 15.350 29.712 -4.321 -UF4 H14 H H 0 16.103 28.717 -5.289 -UF4 H15 H H 0 16.426 26.427 -4.666 -UF4 H16 H H 0 14.004 28.758 -2.412 -UF4 H17 H H 0 13.904 27.112 -0.781 -UF4 H18 H H 0 17.000 22.702 -2.229 -UF4 H19 H H 0 15.463 22.863 -2.554 -UF4 H20 H H 0 16.843 24.149 -0.425 -UF4 H21 H H 0 17.288 22.423 1.116 -UF4 H22 H H 0 13.653 22.490 -0.658 -UF4 H23 H H 0 12.981 20.717 0.721 -UF4 H24 H H 0 13.506 20.510 3.990 -UF4 H25 H H 0 15.023 20.149 4.282 -UF4 H26 H H 0 13.913 19.018 4.341 +UF4 CBD C1 C CH3 0 11.812 34.547 -11.773 +UF4 CBC C2 C CT 0 10.868 34.453 -10.566 +UF4 CBF C3 C CH3 0 9.491 33.903 -10.973 +UF4 NBE N1 N N32 0 10.703 35.768 -9.924 +UF4 CBB C4 C CSP 0 11.454 33.507 -9.606 +UF4 CAZ C5 C CSP 0 11.939 32.737 -8.829 +UF4 CAW C6 C CR6 0 12.533 31.811 -7.901 +UF4 CAV C7 C CR16 0 12.428 30.440 -8.095 +UF4 CAX C8 C CR16 0 13.258 32.308 -6.743 +UF4 NAY N2 N N20 0 13.830 31.490 -5.854 +UF4 CAU C9 C CR56 0 13.699 30.193 -6.089 +UF4 CAT C10 C CR56 0 13.029 29.594 -7.163 +UF4 NAS N3 N N20 0 13.115 28.219 -7.058 +UF4 CAR C11 C CR15 0 13.813 28.020 -5.966 +UF4 NAH N4 N NH0 0 14.195 29.170 -5.322 +UF4 CAG C12 C CH2 0 14.983 29.312 -4.091 +UF4 CAA C13 C CR6 0 14.901 28.140 -3.137 +UF4 CAF C14 C CR16 0 15.819 27.096 -3.218 +UF4 CAB C15 C CR16 0 13.920 28.087 -2.153 +UF4 CAC C16 C CR16 0 13.848 27.023 -1.280 +UF4 CAD C17 C CR66 0 14.748 25.979 -1.382 +UF4 OAI O1 O O 0 14.651 24.955 -0.473 +UF4 CAE C18 C CR66 0 15.745 26.021 -2.347 +UF4 OBG O2 O O 0 16.669 25.004 -2.471 +UF4 CBH C19 C CH2 0 16.500 23.813 -1.690 +UF4 CAJ C20 C CH1 0 15.781 24.034 -0.363 +UF4 CAK C21 C CR6 0 15.307 22.738 0.250 +UF4 CAL C22 C CR16 0 16.059 22.101 1.223 +UF4 NAM N5 N N20 0 15.693 20.945 1.808 +UF4 CAP C23 C CR16 0 14.116 22.125 -0.123 +UF4 CAO C24 C CR16 0 13.721 20.936 0.466 +UF4 CAN C25 C CR6 0 14.555 20.391 1.430 +UF4 OAQ O3 O O 0 14.079 19.225 1.947 +UF4 CBA C26 C CH3 0 14.825 18.529 2.965 +UF4 H1 H1 H H 0 11.938 33.663 -12.161 +UF4 H2 H2 H H 0 12.672 34.896 -11.483 +UF4 H3 H3 H H 0 11.433 35.144 -12.442 +UF4 H4 H4 H H 0 9.084 34.491 -11.635 +UF4 H5 H5 H H 0 8.917 33.858 -10.189 +UF4 H6 H6 H H 0 9.591 33.011 -11.350 +UF4 H7 H7 H H 0 10.178 35.741 -9.207 +UF4 H8 H8 H H 0 11.474 36.116 -9.652 +UF4 H10 H10 H H 0 11.966 30.094 -8.839 +UF4 H11 H11 H H 0 13.327 33.239 -6.613 +UF4 H12 H12 H H 0 14.030 27.158 -5.643 +UF4 H13 H13 H H 0 14.684 30.119 -3.623 +UF4 H14 H14 H H 0 15.920 29.452 -4.340 +UF4 H15 H15 H H 0 16.490 27.115 -3.886 +UF4 H16 H16 H H 0 13.296 28.788 -2.081 +UF4 H17 H17 H H 0 13.179 26.999 -0.621 +UF4 H18 H18 H H 0 17.380 23.430 -1.511 +UF4 H19 H19 H H 0 15.998 23.164 -2.218 +UF4 H20 H20 H H 0 16.430 24.452 0.270 +UF4 H21 H21 H H 0 16.879 22.501 1.494 +UF4 H22 H22 H H 0 13.574 22.523 -0.781 +UF4 H23 H23 H H 0 12.914 20.512 0.221 +UF4 H24 H24 H H 0 15.700 18.290 2.619 +UF4 H25 H25 H H 0 14.347 17.723 3.221 +UF4 H26 H26 H H 0 14.929 19.104 3.741 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +UF4 CBD C(CCCN)(H)3 +UF4 CBC C(CH3)2(NHH)(CC) +UF4 CBF C(CCCN)(H)3 +UF4 NBE N(CC3)(H)2 +UF4 CBB C(CC[6a])(CCCN) +UF4 CAZ C(C[6a]C[6a]2)(CC) +UF4 CAW C[6a](C[6a]C[5a,6a]H)(C[6a]N[6a]H)(CC){1|C<3>,1|N<2>} +UF4 CAV C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +UF4 CAX C[6a](N[6a]C[5a,6a])(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<3>} +UF4 NAY N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H){1|C<2>,1|C<4>,1|N<2>,2|C<3>} +UF4 CAU C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<3>,3|H<1>} +UF4 CAT C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>,1|H<1>} +UF4 NAS N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +UF4 CAR C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>} +UF4 NAH N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[6a]HH){2|C<3>} +UF4 CAG C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2 +UF4 CAA C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CN[5a]HH){1|C<3>,1|H<1>,1|O<2>} +UF4 CAF C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>} +UF4 CAB C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|O<2>} +UF4 CAC C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(H){1|C<3>,1|O<2>,2|C<4>} +UF4 CAD C[6,6a](C[6,6a]C[6a]O[6])(C[6a]C[6a]H)(O[6]C[6]){1|C<4>,2|C<3>,3|H<1>} +UF4 OAI O[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H){1|O<2>,3|H<1>,4|C<3>} +UF4 CAE C[6,6a](C[6,6a]C[6a]O[6])(C[6a]C[6a]H)(O[6]C[6]){1|C<3>,2|C<4>,3|H<1>} +UF4 OBG O[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH){1|O<2>,2|H<1>,3|C<3>} +UF4 CBH C[6](C[6]C[6a]O[6]H)(O[6]C[6,6a])(H)2{4|C<3>} +UF4 CAJ C[6](C[6a]C[6a]2)(O[6]C[6,6a])(C[6]O[6]HH)(H){1|N<2>,2|H<1>,3|C<3>} +UF4 CAK C[6a](C[6]C[6]O[6]H)(C[6a]C[6a]H)(C[6a]N[6a]H){1|O<2>,2|C<3>,3|H<1>} +UF4 CAL C[6a](C[6a]C[6a]C[6])(N[6a]C[6a])(H){1|C<3>,1|C<4>,2|H<1>,2|O<2>} +UF4 NAM N[6a](C[6a]C[6a]H)(C[6a]C[6a]O){1|C<3>,1|C<4>,1|H<1>} +UF4 CAP C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,2|H<1>,2|O<2>} +UF4 CAO C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>} +UF4 CAN C[6a](C[6a]C[6a]H)(N[6a]C[6a])(OC){1|C<3>,2|H<1>} +UF4 OAQ O(C[6a]C[6a]N[6a])(CH3) +UF4 CBA C(OC[6a])(H)3 +UF4 H1 H(CCHH) +UF4 H2 H(CCHH) +UF4 H3 H(CCHH) +UF4 H4 H(CCHH) +UF4 H5 H(CCHH) +UF4 H6 H(CCHH) +UF4 H7 H(NCH) +UF4 H8 H(NCH) +UF4 H10 H(C[6a]C[5a,6a]C[6a]) +UF4 H11 H(C[6a]C[6a]N[6a]) +UF4 H12 H(C[5a]N[5a]2) +UF4 H13 H(CC[6a]N[5a]H) +UF4 H14 H(CC[6a]N[5a]H) +UF4 H15 H(C[6a]C[6,6a]C[6a]) +UF4 H16 H(C[6a]C[6a]2) +UF4 H17 H(C[6a]C[6,6a]C[6a]) +UF4 H18 H(C[6]C[6]O[6]H) +UF4 H19 H(C[6]C[6]O[6]H) +UF4 H20 H(C[6]C[6a]C[6]O[6]) +UF4 H21 H(C[6a]C[6a]N[6a]) +UF4 H22 H(C[6a]C[6a]2) +UF4 H23 H(C[6a]C[6a]2) +UF4 H24 H(CHHO) +UF4 H25 H(CHHO) +UF4 H26 H(CHHO) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -UF4 CBD CBC SINGLE n 1.526 0.0128 1.526 0.0128 -UF4 CBC CBF SINGLE n 1.526 0.0128 1.526 0.0128 -UF4 CBC NBE SINGLE n 1.467 0.0200 1.467 0.0200 -UF4 CBC CBB SINGLE n 1.468 0.0109 1.468 0.0109 -UF4 CBB CAZ TRIPLE n 1.192 0.0100 1.192 0.0100 -UF4 CAZ CAW SINGLE n 1.439 0.0120 1.439 0.0120 -UF4 CAV CAT SINGLE y 1.397 0.0114 1.397 0.0114 -UF4 CAW CAV DOUBLE y 1.392 0.0107 1.392 0.0107 -UF4 CAT NAS SINGLE y 1.389 0.0100 1.389 0.0100 +UF4 CBD CBC SINGLE n 1.528 0.0145 1.528 0.0145 +UF4 CBC CBF SINGLE n 1.528 0.0145 1.528 0.0145 +UF4 CBC NBE SINGLE n 1.463 0.0200 1.463 0.0200 +UF4 CBC CBB SINGLE n 1.471 0.0120 1.471 0.0120 +UF4 CBB CAZ TRIPLE n 1.197 0.0100 1.197 0.0100 +UF4 CAZ CAW SINGLE n 1.439 0.0100 1.439 0.0100 +UF4 CAV CAT SINGLE y 1.397 0.0119 1.397 0.0119 +UF4 CAW CAV DOUBLE y 1.390 0.0100 1.390 0.0100 +UF4 CAT NAS SINGLE y 1.383 0.0100 1.383 0.0100 UF4 NAS CAR DOUBLE y 1.312 0.0100 1.312 0.0100 -UF4 CAU CAT DOUBLE y 1.387 0.0106 1.387 0.0106 -UF4 CAW CAX SINGLE y 1.447 0.0174 1.447 0.0174 -UF4 CAR NAH SINGLE y 1.359 0.0139 1.359 0.0139 -UF4 CAU NAH SINGLE y 1.384 0.0181 1.384 0.0181 -UF4 NAY CAU SINGLE y 1.325 0.0100 1.325 0.0100 -UF4 CAX NAY DOUBLE y 1.332 0.0144 1.332 0.0144 -UF4 NAH CAG SINGLE n 1.462 0.0100 1.462 0.0100 +UF4 CAU CAT DOUBLE y 1.400 0.0100 1.400 0.0100 +UF4 CAW CAX SINGLE y 1.453 0.0200 1.453 0.0200 +UF4 CAR NAH SINGLE y 1.370 0.0100 1.370 0.0100 +UF4 CAU NAH SINGLE y 1.369 0.0100 1.369 0.0100 +UF4 NAY CAU SINGLE y 1.323 0.0100 1.323 0.0100 +UF4 CAX NAY DOUBLE y 1.331 0.0175 1.331 0.0175 +UF4 NAH CAG SINGLE n 1.466 0.0100 1.466 0.0100 UF4 CAG CAA SINGLE n 1.510 0.0100 1.510 0.0100 -UF4 CAA CAF DOUBLE y 1.391 0.0100 1.391 0.0100 -UF4 CAA CAB SINGLE y 1.392 0.0125 1.392 0.0125 -UF4 CAF CAE SINGLE y 1.391 0.0117 1.391 0.0117 -UF4 CAB CAC DOUBLE y 1.379 0.0100 1.379 0.0100 -UF4 CAE OBG SINGLE n 1.375 0.0100 1.375 0.0100 -UF4 CAD CAE DOUBLE y 1.388 0.0106 1.388 0.0106 -UF4 CAC CAD SINGLE y 1.383 0.0103 1.383 0.0103 -UF4 OBG CBH SINGLE n 1.427 0.0100 1.427 0.0100 -UF4 CBH CAJ SINGLE n 1.505 0.0200 1.505 0.0200 -UF4 CAD OAI SINGLE n 1.378 0.0100 1.378 0.0100 -UF4 OAI CAJ SINGLE n 1.429 0.0140 1.429 0.0140 -UF4 CAK CAP SINGLE y 1.390 0.0100 1.390 0.0100 +UF4 CAA CAF DOUBLE y 1.389 0.0131 1.389 0.0131 +UF4 CAA CAB SINGLE y 1.389 0.0100 1.389 0.0100 +UF4 CAF CAE SINGLE y 1.385 0.0100 1.385 0.0100 +UF4 CAB CAC DOUBLE y 1.378 0.0100 1.378 0.0100 +UF4 CAE OBG SINGLE n 1.377 0.0100 1.377 0.0100 +UF4 CAD CAE DOUBLE y 1.388 0.0100 1.388 0.0100 +UF4 CAC CAD SINGLE y 1.383 0.0100 1.383 0.0100 +UF4 OBG CBH SINGLE n 1.427 0.0122 1.427 0.0122 +UF4 CBH CAJ SINGLE n 1.501 0.0200 1.501 0.0200 +UF4 CAD OAI SINGLE n 1.370 0.0100 1.370 0.0100 +UF4 OAI CAJ SINGLE n 1.447 0.0150 1.447 0.0150 +UF4 CAK CAP SINGLE y 1.388 0.0100 1.388 0.0100 UF4 CAP CAO DOUBLE y 1.385 0.0100 1.385 0.0100 -UF4 CAJ CAK SINGLE n 1.506 0.0118 1.506 0.0118 -UF4 CAK CAL DOUBLE y 1.388 0.0100 1.388 0.0100 -UF4 CAO CAN SINGLE y 1.390 0.0126 1.390 0.0126 -UF4 CAL NAM SINGLE y 1.345 0.0103 1.345 0.0103 -UF4 NAM CAN DOUBLE y 1.317 0.0104 1.317 0.0104 -UF4 CAN OAQ SINGLE n 1.355 0.0100 1.355 0.0100 -UF4 OAQ CBA SINGLE n 1.435 0.0110 1.435 0.0110 -UF4 CBD H1 SINGLE n 1.089 0.0100 0.973 0.0146 -UF4 CBD H2 SINGLE n 1.089 0.0100 0.973 0.0146 -UF4 CBD H3 SINGLE n 1.089 0.0100 0.973 0.0146 -UF4 CBF H4 SINGLE n 1.089 0.0100 0.973 0.0146 -UF4 CBF H5 SINGLE n 1.089 0.0100 0.973 0.0146 -UF4 CBF H6 SINGLE n 1.089 0.0100 0.973 0.0146 -UF4 NBE H7 SINGLE n 1.036 0.0160 0.888 0.0200 -UF4 NBE H8 SINGLE n 1.036 0.0160 0.888 0.0200 -UF4 CAV H10 SINGLE n 1.082 0.0130 0.943 0.0169 -UF4 CAX H11 SINGLE n 1.082 0.0130 0.939 0.0101 -UF4 CAR H12 SINGLE n 1.082 0.0130 0.948 0.0200 -UF4 CAG H13 SINGLE n 1.089 0.0100 0.979 0.0121 -UF4 CAG H14 SINGLE n 1.089 0.0100 0.979 0.0121 -UF4 CAF H15 SINGLE n 1.082 0.0130 0.958 0.0200 -UF4 CAB H16 SINGLE n 1.082 0.0130 0.941 0.0100 -UF4 CAC H17 SINGLE n 1.082 0.0130 0.942 0.0126 -UF4 CBH H18 SINGLE n 1.089 0.0100 0.975 0.0133 -UF4 CBH H19 SINGLE n 1.089 0.0100 0.975 0.0133 -UF4 CAJ H20 SINGLE n 1.089 0.0100 0.990 0.0102 -UF4 CAL H21 SINGLE n 1.082 0.0130 0.970 0.0200 -UF4 CAP H22 SINGLE n 1.082 0.0130 0.941 0.0171 -UF4 CAO H23 SINGLE n 1.082 0.0130 0.950 0.0100 -UF4 CBA H24 SINGLE n 1.089 0.0100 0.971 0.0157 -UF4 CBA H25 SINGLE n 1.089 0.0100 0.971 0.0157 -UF4 CBA H26 SINGLE n 1.089 0.0100 0.971 0.0157 +UF4 CAJ CAK SINGLE n 1.504 0.0100 1.504 0.0100 +UF4 CAK CAL DOUBLE y 1.383 0.0100 1.383 0.0100 +UF4 CAO CAN SINGLE y 1.386 0.0100 1.386 0.0100 +UF4 CAL NAM SINGLE y 1.346 0.0100 1.346 0.0100 +UF4 NAM CAN DOUBLE y 1.319 0.0100 1.319 0.0100 +UF4 CAN OAQ SINGLE n 1.356 0.0100 1.356 0.0100 +UF4 OAQ CBA SINGLE n 1.436 0.0136 1.436 0.0136 +UF4 CBD H1 SINGLE n 1.092 0.0100 0.973 0.0153 +UF4 CBD H2 SINGLE n 1.092 0.0100 0.973 0.0153 +UF4 CBD H3 SINGLE n 1.092 0.0100 0.973 0.0153 +UF4 CBF H4 SINGLE n 1.092 0.0100 0.973 0.0153 +UF4 CBF H5 SINGLE n 1.092 0.0100 0.973 0.0153 +UF4 CBF H6 SINGLE n 1.092 0.0100 0.973 0.0153 +UF4 NBE H7 SINGLE n 1.018 0.0520 0.886 0.0200 +UF4 NBE H8 SINGLE n 1.018 0.0520 0.886 0.0200 +UF4 CAV H10 SINGLE n 1.085 0.0150 0.942 0.0197 +UF4 CAX H11 SINGLE n 1.085 0.0150 0.943 0.0140 +UF4 CAR H12 SINGLE n 1.085 0.0150 0.946 0.0200 +UF4 CAG H13 SINGLE n 1.092 0.0100 0.979 0.0122 +UF4 CAG H14 SINGLE n 1.092 0.0100 0.979 0.0122 +UF4 CAF H15 SINGLE n 1.085 0.0150 0.947 0.0167 +UF4 CAB H16 SINGLE n 1.085 0.0150 0.941 0.0197 +UF4 CAC H17 SINGLE n 1.085 0.0150 0.939 0.0113 +UF4 CBH H18 SINGLE n 1.092 0.0100 0.976 0.0105 +UF4 CBH H19 SINGLE n 1.092 0.0100 0.976 0.0105 +UF4 CAJ H20 SINGLE n 1.092 0.0100 0.997 0.0200 +UF4 CAL H21 SINGLE n 1.085 0.0150 0.952 0.0200 +UF4 CAP H22 SINGLE n 1.085 0.0150 0.941 0.0169 +UF4 CAO H23 SINGLE n 1.085 0.0150 0.944 0.0100 +UF4 CBA H24 SINGLE n 1.092 0.0100 0.971 0.0159 +UF4 CBA H25 SINGLE n 1.092 0.0100 0.971 0.0159 +UF4 CBA H26 SINGLE n 1.092 0.0100 0.971 0.0159 loop_ _chem_comp_angle.comp_id @@ -160,113 +225,113 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -UF4 CBC CBD H1 109.476 1.50 -UF4 CBC CBD H2 109.476 1.50 -UF4 CBC CBD H3 109.476 1.50 -UF4 H1 CBD H2 109.412 1.50 -UF4 H1 CBD H3 109.412 1.50 -UF4 H2 CBD H3 109.412 1.50 -UF4 CBD CBC CBF 111.261 1.50 -UF4 CBD CBC NBE 111.883 2.59 -UF4 CBD CBC CBB 110.326 2.62 -UF4 CBF CBC NBE 111.883 2.59 -UF4 CBF CBC CBB 110.326 2.62 -UF4 NBE CBC CBB 111.850 1.90 -UF4 CBC CBF H4 109.476 1.50 -UF4 CBC CBF H5 109.476 1.50 -UF4 CBC CBF H6 109.476 1.50 -UF4 H4 CBF H5 109.412 1.50 -UF4 H4 CBF H6 109.412 1.50 -UF4 H5 CBF H6 109.412 1.50 -UF4 CBC NBE H7 111.861 3.00 -UF4 CBC NBE H8 111.861 3.00 -UF4 H7 NBE H8 107.805 3.00 +UF4 CBC CBD H1 109.479 1.50 +UF4 CBC CBD H2 109.479 1.50 +UF4 CBC CBD H3 109.479 1.50 +UF4 H1 CBD H2 109.381 1.55 +UF4 H1 CBD H3 109.381 1.55 +UF4 H2 CBD H3 109.381 1.55 +UF4 CBD CBC CBF 111.100 1.50 +UF4 CBD CBC NBE 111.845 3.00 +UF4 CBD CBC CBB 108.622 1.50 +UF4 CBF CBC NBE 111.845 3.00 +UF4 CBF CBC CBB 108.622 1.50 +UF4 NBE CBC CBB 112.422 3.00 +UF4 CBC CBF H4 109.479 1.50 +UF4 CBC CBF H5 109.479 1.50 +UF4 CBC CBF H6 109.479 1.50 +UF4 H4 CBF H5 109.381 1.55 +UF4 H4 CBF H6 109.381 1.55 +UF4 H5 CBF H6 109.381 1.55 +UF4 CBC NBE H7 111.478 3.00 +UF4 CBC NBE H8 111.478 3.00 +UF4 H7 NBE H8 107.486 3.00 UF4 CBC CBB CAZ 180.000 3.00 -UF4 CBB CAZ CAW 177.148 2.11 -UF4 CAZ CAW CAV 120.692 1.50 -UF4 CAZ CAW CAX 119.867 1.50 -UF4 CAV CAW CAX 119.441 2.06 -UF4 CAT CAV CAW 117.798 1.50 -UF4 CAT CAV H10 121.323 1.50 -UF4 CAW CAV H10 120.879 1.50 -UF4 CAW CAX NAY 121.955 1.50 -UF4 CAW CAX H11 119.096 1.50 -UF4 NAY CAX H11 118.949 1.50 -UF4 CAU NAY CAX 115.099 1.50 -UF4 CAT CAU NAH 107.134 1.69 -UF4 CAT CAU NAY 127.541 1.50 -UF4 NAH CAU NAY 125.326 1.56 -UF4 CAV CAT NAS 130.733 1.50 -UF4 CAV CAT CAU 118.167 1.50 -UF4 NAS CAT CAU 111.100 1.50 -UF4 CAT NAS CAR 103.927 1.50 -UF4 NAS CAR NAH 114.617 1.50 -UF4 NAS CAR H12 123.146 1.50 -UF4 NAH CAR H12 122.237 1.50 -UF4 CAR NAH CAU 107.594 1.50 -UF4 CAR NAH CAG 125.867 1.50 -UF4 CAU NAH CAG 124.908 2.72 -UF4 NAH CAG CAA 112.900 1.65 -UF4 NAH CAG H13 108.841 1.50 -UF4 NAH CAG H14 108.841 1.50 -UF4 CAA CAG H13 109.047 1.50 -UF4 CAA CAG H14 109.047 1.50 -UF4 H13 CAG H14 107.872 1.50 -UF4 CAG CAA CAF 120.687 1.50 -UF4 CAG CAA CAB 120.745 1.50 -UF4 CAF CAA CAB 118.569 1.50 -UF4 CAA CAF CAE 120.648 1.50 -UF4 CAA CAF H15 119.157 1.50 -UF4 CAE CAF H15 120.196 1.50 -UF4 CAA CAB CAC 120.972 1.50 -UF4 CAA CAB H16 119.535 1.50 -UF4 CAC CAB H16 119.493 1.50 -UF4 CAB CAC CAD 119.686 1.50 -UF4 CAB CAC H17 120.261 1.50 -UF4 CAD CAC H17 120.053 1.50 -UF4 CAE CAD CAC 120.047 1.50 -UF4 CAE CAD OAI 122.727 1.50 -UF4 CAC CAD OAI 117.227 1.50 -UF4 CAD OAI CAJ 115.253 1.53 -UF4 CAF CAE OBG 117.240 1.50 -UF4 CAF CAE CAD 120.080 1.50 -UF4 OBG CAE CAD 122.681 1.50 -UF4 CAE OBG CBH 114.586 1.58 -UF4 OBG CBH CAJ 110.991 2.73 -UF4 OBG CBH H18 108.915 1.50 -UF4 OBG CBH H19 108.915 1.50 -UF4 CAJ CBH H18 109.200 1.50 -UF4 CAJ CBH H19 109.200 1.50 -UF4 H18 CBH H19 108.242 1.50 -UF4 CBH CAJ OAI 110.991 2.73 -UF4 CBH CAJ CAK 112.164 2.36 -UF4 CBH CAJ H20 109.200 1.50 -UF4 OAI CAJ CAK 107.918 1.55 -UF4 OAI CAJ H20 108.157 1.50 -UF4 CAK CAJ H20 108.538 1.50 -UF4 CAP CAK CAJ 121.069 1.50 -UF4 CAP CAK CAL 117.654 1.50 -UF4 CAJ CAK CAL 121.276 1.72 -UF4 CAK CAL NAM 122.783 1.50 -UF4 CAK CAL H21 118.944 1.75 -UF4 NAM CAL H21 118.273 1.50 -UF4 CAL NAM CAN 117.119 1.50 -UF4 CAK CAP CAO 120.319 1.50 -UF4 CAK CAP H22 119.642 1.50 -UF4 CAO CAP H22 120.040 1.50 -UF4 CAP CAO CAN 118.086 1.50 -UF4 CAP CAO H23 120.419 1.50 -UF4 CAN CAO H23 121.495 1.50 -UF4 CAO CAN NAM 124.039 1.50 -UF4 CAO CAN OAQ 117.392 2.52 -UF4 NAM CAN OAQ 118.569 2.67 -UF4 CAN OAQ CBA 117.596 1.50 -UF4 OAQ CBA H24 109.390 1.50 -UF4 OAQ CBA H25 109.390 1.50 -UF4 OAQ CBA H26 109.390 1.50 -UF4 H24 CBA H25 109.509 1.50 -UF4 H24 CBA H26 109.509 1.50 -UF4 H25 CBA H26 109.509 1.50 +UF4 CBB CAZ CAW 180.000 3.00 +UF4 CAZ CAW CAV 120.703 1.50 +UF4 CAZ CAW CAX 119.752 1.50 +UF4 CAV CAW CAX 119.545 3.00 +UF4 CAT CAV CAW 118.892 1.50 +UF4 CAT CAV H10 120.770 1.50 +UF4 CAW CAV H10 120.338 1.50 +UF4 CAW CAX NAY 121.776 1.50 +UF4 CAW CAX H11 119.190 1.50 +UF4 NAY CAX H11 119.035 1.50 +UF4 CAU NAY CAX 114.832 1.50 +UF4 CAT CAU NAH 106.071 1.50 +UF4 CAT CAU NAY 127.061 1.50 +UF4 NAH CAU NAY 126.868 1.50 +UF4 CAV CAT NAS 132.534 3.00 +UF4 CAV CAT CAU 117.895 1.50 +UF4 NAS CAT CAU 109.572 1.50 +UF4 CAT NAS CAR 104.673 1.50 +UF4 NAS CAR NAH 114.361 1.50 +UF4 NAS CAR H12 123.209 1.50 +UF4 NAH CAR H12 122.430 1.50 +UF4 CAR NAH CAU 105.323 1.50 +UF4 CAR NAH CAG 127.737 1.50 +UF4 CAU NAH CAG 126.941 1.50 +UF4 NAH CAG CAA 113.488 1.55 +UF4 NAH CAG H13 108.858 1.50 +UF4 NAH CAG H14 108.858 1.50 +UF4 CAA CAG H13 109.028 1.50 +UF4 CAA CAG H14 109.028 1.50 +UF4 H13 CAG H14 107.841 1.50 +UF4 CAG CAA CAF 120.716 2.17 +UF4 CAG CAA CAB 120.779 2.22 +UF4 CAF CAA CAB 118.505 1.50 +UF4 CAA CAF CAE 120.384 1.50 +UF4 CAA CAF H15 119.665 1.50 +UF4 CAE CAF H15 119.951 1.50 +UF4 CAA CAB CAC 120.959 1.50 +UF4 CAA CAB H16 119.558 1.50 +UF4 CAC CAB H16 119.483 1.50 +UF4 CAB CAC CAD 120.458 1.50 +UF4 CAB CAC H17 119.956 1.50 +UF4 CAD CAC H17 119.586 1.50 +UF4 CAE CAD CAC 119.999 1.50 +UF4 CAE CAD OAI 122.728 1.50 +UF4 CAC CAD OAI 117.274 1.75 +UF4 CAD OAI CAJ 115.686 1.88 +UF4 CAF CAE OBG 118.292 1.50 +UF4 CAF CAE CAD 119.696 1.50 +UF4 OBG CAE CAD 122.012 1.50 +UF4 CAE OBG CBH 114.941 2.66 +UF4 OBG CBH CAJ 111.223 3.00 +UF4 OBG CBH H18 108.983 1.55 +UF4 OBG CBH H19 108.983 1.55 +UF4 CAJ CBH H18 109.124 1.50 +UF4 CAJ CBH H19 109.124 1.50 +UF4 H18 CBH H19 108.230 2.10 +UF4 CBH CAJ OAI 111.223 3.00 +UF4 CBH CAJ CAK 112.184 3.00 +UF4 CBH CAJ H20 109.124 1.50 +UF4 OAI CAJ CAK 107.981 2.78 +UF4 OAI CAJ H20 108.132 1.50 +UF4 CAK CAJ H20 108.493 1.50 +UF4 CAP CAK CAJ 121.081 2.49 +UF4 CAP CAK CAL 117.557 1.50 +UF4 CAJ CAK CAL 121.362 2.99 +UF4 CAK CAL NAM 123.159 1.50 +UF4 CAK CAL H21 118.513 2.14 +UF4 NAM CAL H21 118.328 1.50 +UF4 CAL NAM CAN 117.378 1.50 +UF4 CAK CAP CAO 120.472 1.50 +UF4 CAK CAP H22 119.676 1.50 +UF4 CAO CAP H22 119.852 1.50 +UF4 CAP CAO CAN 117.293 1.50 +UF4 CAP CAO H23 121.374 1.50 +UF4 CAN CAO H23 121.332 1.50 +UF4 CAO CAN NAM 124.142 1.50 +UF4 CAO CAN OAQ 117.002 2.87 +UF4 NAM CAN OAQ 118.856 3.00 +UF4 CAN OAQ CBA 117.579 1.50 +UF4 OAQ CBA H24 109.416 1.50 +UF4 OAQ CBA H25 109.416 1.50 +UF4 OAQ CBA H26 109.416 1.50 +UF4 H24 CBA H25 109.501 1.55 +UF4 H24 CBA H26 109.501 1.55 +UF4 H25 CBA H26 109.501 1.55 loop_ _chem_comp_tor.comp_id @@ -278,43 +343,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -UF4 sp3_sp3_22 CBF CBC CBD H1 -60.000 10.0 3 -UF4 const_38 CAV CAT CAU NAH 180.000 10.0 2 -UF4 const_66 CAT CAU NAH CAG 180.000 10.0 2 -UF4 const_42 CAV CAT NAS CAR 180.000 10.0 2 -UF4 const_43 NAH CAR NAS CAT 0.000 10.0 2 -UF4 const_46 NAS CAR NAH CAG 180.000 10.0 2 -UF4 sp2_sp3_2 CAR NAH CAG CAA -90.000 10.0 6 -UF4 sp2_sp3_8 CAF CAA CAG NAH -90.000 10.0 6 -UF4 const_sp2_sp2_3 CAG CAA CAF CAE 180.000 5.0 2 -UF4 const_71 CAG CAA CAB CAC 180.000 10.0 2 -UF4 const_sp2_sp2_7 OBG CAE CAF CAA 180.000 5.0 2 -UF4 const_17 CAA CAB CAC CAD 0.000 10.0 2 -UF4 const_13 CAB CAC CAD CAE 0.000 10.0 2 -UF4 sp3_sp3_31 CBD CBC CBF H4 -60.000 10.0 3 -UF4 sp3_sp3_34 CBD CBC NBE H7 180.000 10.0 3 -UF4 sp2_sp2_3 CAE CAD OAI CAJ 0.000 5.0 2 -UF4 const_sp2_sp2_9 CAC CAD CAE CAF 0.000 5.0 2 -UF4 sp3_sp3_13 CBH CAJ OAI CAD 60.000 10.0 3 -UF4 sp2_sp2_2 CAF CAE OBG CBH 180.000 5.0 2 -UF4 sp3_sp3_1 CAJ CBH OBG CAE 60.000 10.0 3 +UF4 sp3_sp3_1 CBF CBC CBD H1 -60.000 10.0 3 +UF4 const_0 CAV CAT CAU NAH 180.000 0.0 1 +UF4 const_1 CAT CAU NAH CAG 180.000 0.0 1 +UF4 const_2 CAV CAT NAS CAR 180.000 0.0 1 +UF4 const_3 NAH CAR NAS CAT 0.000 0.0 1 +UF4 const_4 NAS CAR NAH CAG 180.000 0.0 1 +UF4 sp2_sp3_1 CAR NAH CAG CAA -90.000 20.0 6 +UF4 sp2_sp3_2 CAF CAA CAG NAH -90.000 20.0 6 +UF4 const_5 CAG CAA CAF CAE 180.000 0.0 1 +UF4 const_6 CAG CAA CAB CAC 180.000 0.0 1 +UF4 const_7 OBG CAE CAF CAA 180.000 0.0 1 +UF4 const_8 CAA CAB CAC CAD 0.000 0.0 1 +UF4 const_9 CAB CAC CAD CAE 0.000 0.0 1 +UF4 sp3_sp3_2 CBD CBC CBF H4 -60.000 10.0 3 +UF4 sp3_sp3_3 CBD CBC NBE H7 180.000 10.0 3 +UF4 sp2_sp2_1 CAE CAD OAI CAJ 0.000 5.0 1 +UF4 const_10 CAC CAD CAE CAF 0.000 0.0 1 +UF4 sp2_sp3_3 CBH CAJ OAI CAD 60.000 20.0 3 +UF4 sp2_sp2_2 CAF CAE OBG CBH 180.000 5.0 1 +UF4 sp2_sp3_4 CAJ CBH OBG CAE 60.000 20.0 3 UF4 sp3_sp3_4 OAI CAJ CBH OBG -60.000 10.0 3 -UF4 sp2_sp3_13 CAP CAK CAJ CBH 150.000 10.0 6 -UF4 const_73 CAP CAK CAL NAM 0.000 10.0 2 -UF4 const_23 CAJ CAK CAP CAO 180.000 10.0 2 -UF4 const_35 CAK CAL NAM CAN 0.000 10.0 2 -UF4 const_34 OAQ CAN NAM CAL 180.000 10.0 2 -UF4 const_25 CAN CAO CAP CAK 0.000 10.0 2 -UF4 const_31 OAQ CAN CAO CAP 180.000 10.0 2 -UF4 sp2_sp2_5 CAO CAN OAQ CBA 180.000 5.0 2 -UF4 sp3_sp3_41 H24 CBA OAQ CAN -60.000 10.0 3 -UF4 other_tor_1 CAW CAZ CBB CBC 180.000 10.0 1 -UF4 other_tor_2 CBB CAZ CAW CAV 90.000 10.0 1 -UF4 const_50 CAT CAV CAW CAZ 180.000 10.0 2 -UF4 const_63 CAZ CAW CAX NAY 180.000 10.0 2 -UF4 const_55 NAS CAT CAV CAW 180.000 10.0 2 -UF4 const_59 CAW CAX NAY CAU 0.000 10.0 2 -UF4 const_57 CAT CAU NAY CAX 0.000 10.0 2 +UF4 sp2_sp3_5 CAP CAK CAJ CBH 150.000 20.0 6 +UF4 const_11 CAP CAK CAL NAM 0.000 0.0 1 +UF4 const_12 CAJ CAK CAP CAO 180.000 0.0 1 +UF4 const_13 CAK CAL NAM CAN 0.000 0.0 1 +UF4 const_14 OAQ CAN NAM CAL 180.000 0.0 1 +UF4 const_15 CAN CAO CAP CAK 0.000 0.0 1 +UF4 const_16 OAQ CAN CAO CAP 180.000 0.0 1 +UF4 sp2_sp2_3 CAO CAN OAQ CBA 180.000 5.0 2 +UF4 sp2_sp3_6 H24 CBA OAQ CAN -60.000 20.0 3 +UF4 const_17 CAT CAV CAW CAZ 180.000 0.0 1 +UF4 const_18 CAZ CAW CAX NAY 180.000 0.0 1 +UF4 const_19 NAS CAT CAV CAW 180.000 0.0 1 +UF4 const_20 CAW CAX NAY CAU 0.000 0.0 1 +UF4 const_21 CAT CAU NAY CAX 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -324,8 +387,8 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -UF4 chir_1 CBC NBE CBB CBD both -UF4 chir_2 CAJ OAI CBH CAK positive +UF4 chir_1 CAJ OAI CBH CAK positive +UF4 chir_2 CBC NBE CBB CBD both loop_ _chem_comp_plane_atom.comp_id @@ -337,38 +400,79 @@ UF4 plan-1 CAR 0.020 UF4 plan-1 CAT 0.020 UF4 plan-1 CAU 0.020 UF4 plan-1 CAV 0.020 -UF4 plan-1 CAW 0.020 -UF4 plan-1 CAX 0.020 -UF4 plan-1 CAZ 0.020 -UF4 plan-1 H10 0.020 -UF4 plan-1 H11 0.020 UF4 plan-1 H12 0.020 UF4 plan-1 NAH 0.020 UF4 plan-1 NAS 0.020 UF4 plan-1 NAY 0.020 -UF4 plan-2 CAA 0.020 -UF4 plan-2 CAB 0.020 -UF4 plan-2 CAC 0.020 -UF4 plan-2 CAD 0.020 -UF4 plan-2 CAE 0.020 -UF4 plan-2 CAF 0.020 -UF4 plan-2 CAG 0.020 -UF4 plan-2 H15 0.020 -UF4 plan-2 H16 0.020 -UF4 plan-2 H17 0.020 -UF4 plan-2 OAI 0.020 -UF4 plan-2 OBG 0.020 -UF4 plan-3 CAJ 0.020 -UF4 plan-3 CAK 0.020 -UF4 plan-3 CAL 0.020 -UF4 plan-3 CAN 0.020 -UF4 plan-3 CAO 0.020 -UF4 plan-3 CAP 0.020 -UF4 plan-3 H21 0.020 -UF4 plan-3 H22 0.020 -UF4 plan-3 H23 0.020 -UF4 plan-3 NAM 0.020 -UF4 plan-3 OAQ 0.020 +UF4 plan-2 CAT 0.020 +UF4 plan-2 CAU 0.020 +UF4 plan-2 CAV 0.020 +UF4 plan-2 CAW 0.020 +UF4 plan-2 CAX 0.020 +UF4 plan-2 CAZ 0.020 +UF4 plan-2 H10 0.020 +UF4 plan-2 H11 0.020 +UF4 plan-2 NAH 0.020 +UF4 plan-2 NAS 0.020 +UF4 plan-2 NAY 0.020 +UF4 plan-3 CAA 0.020 +UF4 plan-3 CAB 0.020 +UF4 plan-3 CAC 0.020 +UF4 plan-3 CAD 0.020 +UF4 plan-3 CAE 0.020 +UF4 plan-3 CAF 0.020 +UF4 plan-3 CAG 0.020 +UF4 plan-3 H15 0.020 +UF4 plan-3 H16 0.020 +UF4 plan-3 H17 0.020 +UF4 plan-3 OAI 0.020 +UF4 plan-3 OBG 0.020 +UF4 plan-4 CAJ 0.020 +UF4 plan-4 CAK 0.020 +UF4 plan-4 CAL 0.020 +UF4 plan-4 CAN 0.020 +UF4 plan-4 CAO 0.020 +UF4 plan-4 CAP 0.020 +UF4 plan-4 H21 0.020 +UF4 plan-4 H22 0.020 +UF4 plan-4 H23 0.020 +UF4 plan-4 NAM 0.020 +UF4 plan-4 OAQ 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +UF4 ring-1 CAU YES +UF4 ring-1 CAT YES +UF4 ring-1 NAS YES +UF4 ring-1 CAR YES +UF4 ring-1 NAH YES +UF4 ring-2 CAW YES +UF4 ring-2 CAV YES +UF4 ring-2 CAX YES +UF4 ring-2 NAY YES +UF4 ring-2 CAU YES +UF4 ring-2 CAT YES +UF4 ring-3 CAA YES +UF4 ring-3 CAF YES +UF4 ring-3 CAB YES +UF4 ring-3 CAC YES +UF4 ring-3 CAD YES +UF4 ring-3 CAE YES +UF4 ring-4 CAD NO +UF4 ring-4 OAI NO +UF4 ring-4 CAE NO +UF4 ring-4 OBG NO +UF4 ring-4 CBH NO +UF4 ring-4 CAJ NO +UF4 ring-5 CAK YES +UF4 ring-5 CAL YES +UF4 ring-5 NAM YES +UF4 ring-5 CAP YES +UF4 ring-5 CAO YES +UF4 ring-5 CAN YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -376,20 +480,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -UF4 SMILES ACDLabs 12.01 CC(N)(C#Cc1cnc2n(cnc2c1)Cc3cc4c(cc3)OC(CO4)c5cnc(cc5)OC)C -UF4 InChI InChI 1.03 InChI=1S/C26H25N5O3/c1-26(2,27)9-8-17-10-20-25(29-12-17)31(16-30-20)14-18-4-6-21-22(11-18)33-15-23(34-21)19-5-7-24(32-3)28-13-19/h4-7,10-13,16,23H,14-15,27H2,1-3H3/t23-/m1/s1 -UF4 InChIKey InChI 1.03 DRBFONOVLOXKJM-HSZRJFAPSA-N -UF4 SMILES_CANONICAL CACTVS 3.385 COc1ccc(cn1)[C@H]2COc3cc(Cn4cnc5cc(cnc45)C#CC(C)(C)N)ccc3O2 -UF4 SMILES CACTVS 3.385 COc1ccc(cn1)[CH]2COc3cc(Cn4cnc5cc(cnc45)C#CC(C)(C)N)ccc3O2 -UF4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC(C)(C#Cc1cc2c(nc1)n(cn2)Cc3ccc4c(c3)OC[C@@H](O4)c5ccc(nc5)OC)N -UF4 SMILES "OpenEye OEToolkits" 2.0.7 CC(C)(C#Cc1cc2c(nc1)n(cn2)Cc3ccc4c(c3)OCC(O4)c5ccc(nc5)OC)N +UF4 SMILES ACDLabs 12.01 "CC(N)(C#Cc1cnc2n(cnc2c1)Cc3cc4c(cc3)OC(CO4)c5cnc(cc5)OC)C" +UF4 InChI InChI 1.03 "InChI=1S/C26H25N5O3/c1-26(2,27)9-8-17-10-20-25(29-12-17)31(16-30-20)14-18-4-6-21-22(11-18)33-15-23(34-21)19-5-7-24(32-3)28-13-19/h4-7,10-13,16,23H,14-15,27H2,1-3H3/t23-/m1/s1" +UF4 InChIKey InChI 1.03 DRBFONOVLOXKJM-HSZRJFAPSA-N +UF4 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cn1)[C@H]2COc3cc(Cn4cnc5cc(cnc45)C#CC(C)(C)N)ccc3O2" +UF4 SMILES CACTVS 3.385 "COc1ccc(cn1)[CH]2COc3cc(Cn4cnc5cc(cnc45)C#CC(C)(C)N)ccc3O2" +UF4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C#Cc1cc2c(nc1)n(cn2)Cc3ccc4c(c3)OC[C@@H](O4)c5ccc(nc5)OC)N" +UF4 SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C#Cc1cc2c(nc1)n(cn2)Cc3ccc4c(c3)OCC(O4)c5ccc(nc5)OC)N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -UF4 acedrg 243 "dictionary generator" -UF4 acedrg_database 11 "data source" -UF4 rdkit 2017.03.2 "Chemoinformatics tool" -UF4 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UF4 acedrg 326 "dictionary generator" +UF4 acedrg_database 12 "data source" +UF4 rdkit 2023.03.3 "Chemoinformatics tool" +UF4 servalcat 0.4.120 'optimization tool' diff --git a/u/UFS.cif b/u/UFS.cif index 51cdbfa09..a3ab076b1 100644 --- a/u/UFS.cif +++ b/u/UFS.cif @@ -7,162 +7,234 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -UFS UFS N~1~-(4-{4-[(hex-5-ynoyl)amino]benzene-1-carbonyl}phenyl)-N~8~-hydroxyoctanediamide NON-POLYMER 66 35 . +UFS UFS "N~1~-(4-{4-[(hex-5-ynoyl)amino]benzene-1-carbonyl}phenyl)-N~8~-hydroxyoctanediamide" NON-POLYMER 66 35 . data_comp_UFS loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -UFS C13 C CR16 0 -23.631 -9.598 -32.945 -UFS C15 C C 0 -22.835 -8.664 -35.137 -UFS C17 C CR16 0 -21.976 -6.342 -34.774 -UFS C21 C C 0 -23.350 -2.072 -35.037 -UFS C22 C CH2 0 -23.399 -0.702 -34.399 -UFS C24 C CH2 0 -22.263 0.958 -32.850 -UFS C26 C CSP 0 -20.491 1.364 -30.903 -UFS C28 C CR16 0 -24.555 -5.345 -34.561 -UFS C02 C C 0 -21.775 -11.936 -24.750 -UFS C03 C CH2 0 -22.294 -12.988 -25.702 -UFS C04 C CH2 0 -23.501 -12.537 -26.464 -UFS C05 C CH2 0 -24.043 -13.586 -27.420 -UFS C06 C CH2 0 -25.074 -13.065 -28.390 -UFS C07 C CH2 0 -25.483 -14.065 -29.464 -UFS C08 C CH2 0 -26.708 -13.663 -30.229 -UFS C09 C C 0 -26.509 -12.459 -31.122 -UFS C11 C CR6 0 -24.918 -11.632 -32.847 -UFS C12 C CR16 0 -24.301 -10.556 -32.206 -UFS C14 C CR6 0 -23.559 -9.690 -34.336 -UFS C16 C CR6 0 -23.060 -7.213 -34.892 -UFS C18 C CR16 0 -22.171 -4.992 -34.551 -UFS C19 C CR6 0 -23.465 -4.481 -34.441 -UFS C23 C CH2 0 -22.314 -0.472 -33.361 -UFS C25 C CSP 0 -21.263 1.142 -31.768 -UFS C29 C CR16 0 -24.351 -6.694 -34.785 -UFS C31 C CR16 0 -24.174 -10.771 -34.969 -UFS C32 C CR16 0 -24.846 -11.732 -34.237 -UFS N10 N NH1 0 -25.609 -12.629 -32.119 -UFS N20 N NH1 0 -23.669 -3.099 -34.215 -UFS N34 N NH1 0 -22.501 -11.755 -23.668 -UFS O01 O O 0 -20.740 -11.304 -24.990 -UFS O27 O O 0 -23.046 -2.226 -36.213 -UFS O30 O O 0 -22.047 -9.018 -36.005 -UFS O33 O O 0 -27.127 -11.416 -30.951 -UFS O35 O OH1 0 -22.137 -10.819 -22.708 -UFS H1 H H 0 -23.220 -8.877 -32.502 -UFS H2 H H 0 -21.099 -6.676 -34.846 -UFS H3 H H 0 -24.275 -0.582 -33.973 -UFS H4 H H 0 -23.313 -0.023 -35.101 -UFS H5 H H 0 -23.149 1.213 -32.510 -UFS H6 H H 0 -22.040 1.561 -33.595 -UFS H7 H H 0 -19.861 1.499 -30.202 -UFS H8 H H 0 -25.431 -5.006 -34.489 -UFS H9 H H 0 -22.522 -13.797 -25.196 -UFS H10 H H 0 -21.587 -13.223 -26.340 -UFS H11 H H 0 -23.272 -11.733 -26.975 -UFS H12 H H 0 -24.207 -12.296 -25.827 -UFS H13 H H 0 -24.442 -14.313 -26.896 -UFS H14 H H 0 -23.294 -13.963 -27.930 -UFS H15 H H 0 -24.717 -12.262 -28.826 -UFS H30 H H 0 -25.874 -12.799 -27.887 -UFS H16 H H 0 -25.647 -14.933 -29.038 -UFS H31 H H 0 -24.738 -14.178 -30.090 -UFS H17 H H 0 -27.428 -13.467 -29.592 -UFS H18 H H 0 -26.997 -14.420 -30.781 -UFS H19 H H 0 -24.344 -10.482 -31.268 -UFS H20 H H 0 -21.431 -4.415 -34.471 -UFS H21 H H 0 -21.445 -0.698 -33.753 -UFS H22 H H 0 -22.466 -1.073 -32.602 -UFS H23 H H 0 -25.094 -7.266 -34.864 -UFS H24 H H 0 -24.133 -10.848 -35.906 -UFS H25 H H 0 -25.258 -12.456 -34.677 -UFS H26 H H 0 -25.432 -13.455 -32.350 -UFS H27 H H 0 -24.049 -2.893 -33.454 -UFS H28 H H 0 -23.230 -12.223 -23.535 -UFS H29 H H 0 -22.364 -10.034 -22.998 +UFS C13 C1 C CR16 0 -24.078 -9.522 -33.099 +UFS C15 C2 C C 0 -23.080 -8.666 -35.283 +UFS C17 C3 C CR16 0 -22.177 -6.342 -35.417 +UFS C21 C4 C C 0 -22.900 -1.910 -34.973 +UFS C22 C5 C CH2 0 -23.258 -0.580 -34.337 +UFS C24 C6 C CH2 0 -22.386 1.224 -32.672 +UFS C26 C7 C CSP 0 -20.208 1.863 -31.317 +UFS C28 C8 C CR16 0 -24.484 -5.233 -34.390 +UFS C02 C9 C C 0 -22.003 -11.714 -24.571 +UFS C03 C10 C CH2 0 -22.331 -12.888 -25.472 +UFS C04 C11 C CH2 0 -23.578 -12.654 -26.320 +UFS C05 C12 C CH2 0 -23.860 -13.752 -27.356 +UFS C06 C13 C CH2 0 -25.111 -13.543 -28.209 +UFS C07 C14 C CH2 0 -25.236 -14.430 -29.449 +UFS C08 C15 C CH2 0 -26.446 -14.128 -30.338 +UFS C09 C16 C C 0 -26.361 -12.807 -31.079 +UFS C11 C17 C CR6 0 -25.011 -11.739 -32.940 +UFS C12 C18 C CR16 0 -24.690 -10.511 -32.359 +UFS C14 C19 C CR6 0 -23.784 -9.699 -34.453 +UFS C16 C20 C CR6 0 -23.215 -7.193 -35.033 +UFS C18 C21 C CR16 0 -22.262 -4.976 -35.242 +UFS C19 C22 C CR6 0 -23.417 -4.395 -34.716 +UFS C23 C23 C CH2 0 -22.416 -0.252 -33.104 +UFS C25 C24 C CSP 0 -21.181 1.579 -31.917 +UFS C29 C25 C CR16 0 -24.390 -6.597 -34.571 +UFS C31 C26 C CR16 0 -24.033 -10.959 -35.001 +UFS C32 C27 C CR16 0 -24.641 -11.957 -34.267 +UFS N10 N1 N NH1 0 -25.603 -12.811 -32.217 +UFS N20 N2 N NH1 0 -23.599 -2.996 -34.521 +UFS N34 N3 N NH1 0 -22.663 -11.665 -23.430 +UFS O01 O1 O O 0 -21.168 -10.861 -24.894 +UFS O27 O2 O O 0 -22.008 -1.981 -35.823 +UFS O30 O3 O O 0 -22.356 -9.042 -36.200 +UFS O33 O4 O O 0 -26.899 -11.792 -30.627 +UFS O35 O5 O OH1 0 -22.438 -10.640 -22.518 +UFS H1 H1 H H 0 -23.899 -8.696 -32.687 +UFS H2 H2 H H 0 -21.374 -6.706 -35.748 +UFS H3 H3 H H 0 -24.206 -0.583 -34.084 +UFS H4 H4 H H 0 -23.133 0.127 -35.007 +UFS H5 H5 H H 0 -22.441 1.801 -33.463 +UFS H6 H6 H H 0 -23.173 1.415 -32.122 +UFS H7 H7 H H 0 -19.420 2.092 -30.832 +UFS H8 H8 H H 0 -25.279 -4.865 -34.043 +UFS H9 H9 H H 0 -21.567 -13.056 -26.066 +UFS H10 H10 H H 0 -22.465 -13.691 -24.924 +UFS H11 H11 H H 0 -24.355 -12.577 -25.723 +UFS H12 H12 H H 0 -23.482 -11.797 -26.790 +UFS H13 H13 H H 0 -23.081 -13.822 -27.953 +UFS H14 H14 H H 0 -23.947 -14.611 -26.886 +UFS H15 H15 H H 0 -25.898 -13.692 -27.640 +UFS H30 H30 H H 0 -25.136 -12.602 -28.495 +UFS H16 H16 H H 0 -24.420 -14.333 -29.988 +UFS H31 H31 H H 0 -25.286 -15.367 -29.158 +UFS H17 H17 H H 0 -26.545 -14.853 -30.992 +UFS H18 H18 H H 0 -27.256 -14.124 -29.782 +UFS H19 H19 H H 0 -24.907 -10.348 -31.459 +UFS H20 H20 H H 0 -21.527 -4.437 -35.467 +UFS H21 H21 H H 0 -22.750 -0.786 -32.352 +UFS H22 H22 H H 0 -21.494 -0.544 -33.272 +UFS H23 H23 H H 0 -25.122 -7.137 -34.329 +UFS H24 H24 H H 0 -23.834 -11.121 -35.907 +UFS H25 H25 H H 0 -24.842 -12.781 -34.677 +UFS H26 H26 H H 0 -25.446 -13.603 -32.574 +UFS H27 H27 H H 0 -24.290 -2.812 -34.002 +UFS H28 H28 H H 0 -23.263 -12.277 -23.223 +UFS H29 H29 H H 0 -23.207 -10.354 -22.224 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +UFS C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +UFS C15 C(C[6a]C[6a]2)2(O) +UFS C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +UFS C21 C(NC[6a]H)(CCHH)(O) +UFS C22 C(CCHH)(CNO)(H)2 +UFS C24 C(CCHH)(CC)(H)2 +UFS C26 C(CC)(H) +UFS C28 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +UFS C02 C(CCHH)(NHO)(O) +UFS C03 C(CCHH)(CNO)(H)2 +UFS C04 C(CCHH)2(H)2 +UFS C05 C(CCHH)2(H)2 +UFS C06 C(CCHH)2(H)2 +UFS C07 C(CCHH)2(H)2 +UFS C08 C(CCHH)(CNO)(H)2 +UFS C09 C(NC[6a]H)(CCHH)(O) +UFS C11 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +UFS C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +UFS C14 C[6a](C[6a]C[6a]H)2(CC[6a]O){1|C<3>,2|H<1>} +UFS C16 C[6a](C[6a]C[6a]H)2(CC[6a]O){1|C<3>,2|H<1>} +UFS C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +UFS C19 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +UFS C23 C(CCHH)2(H)2 +UFS C25 C(CCHH)(CH) +UFS C29 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +UFS C31 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +UFS C32 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +UFS N10 N(C[6a]C[6a]2)(CCO)(H) +UFS N20 N(C[6a]C[6a]2)(CCO)(H) +UFS N34 N(CCO)(OH)(H) +UFS O01 O(CCN) +UFS O27 O(CCN) +UFS O30 O(CC[6a]2) +UFS O33 O(CCN) +UFS O35 O(NCH)(H) +UFS H1 H(C[6a]C[6a]2) +UFS H2 H(C[6a]C[6a]2) +UFS H3 H(CCCH) +UFS H4 H(CCCH) +UFS H5 H(CCCH) +UFS H6 H(CCCH) +UFS H7 H(CC) +UFS H8 H(C[6a]C[6a]2) +UFS H9 H(CCCH) +UFS H10 H(CCCH) +UFS H11 H(CCCH) +UFS H12 H(CCCH) +UFS H13 H(CCCH) +UFS H14 H(CCCH) +UFS H15 H(CCCH) +UFS H30 H(CCCH) +UFS H16 H(CCCH) +UFS H31 H(CCCH) +UFS H17 H(CCCH) +UFS H18 H(CCCH) +UFS H19 H(C[6a]C[6a]2) +UFS H20 H(C[6a]C[6a]2) +UFS H21 H(CCCH) +UFS H22 H(CCCH) +UFS H23 H(C[6a]C[6a]2) +UFS H24 H(C[6a]C[6a]2) +UFS H25 H(C[6a]C[6a]2) +UFS H26 H(NC[6a]C) +UFS H27 H(NC[6a]C) +UFS H28 H(NCO) +UFS H29 H(ON) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -UFS C15 O30 DOUBLE n 1.224 0.0110 1.224 0.0110 -UFS C21 O27 DOUBLE n 1.223 0.0143 1.223 0.0143 -UFS C15 C16 SINGLE n 1.488 0.0100 1.488 0.0100 -UFS C15 C14 SINGLE n 1.488 0.0100 1.488 0.0100 -UFS C17 C16 DOUBLE y 1.392 0.0100 1.392 0.0100 +UFS C15 O30 DOUBLE n 1.224 0.0108 1.224 0.0108 +UFS C21 O27 DOUBLE n 1.234 0.0150 1.234 0.0150 +UFS C15 C16 SINGLE n 1.489 0.0100 1.489 0.0100 +UFS C15 C14 SINGLE n 1.489 0.0100 1.489 0.0100 +UFS C17 C16 DOUBLE y 1.394 0.0100 1.394 0.0100 UFS C17 C18 SINGLE y 1.379 0.0100 1.379 0.0100 -UFS C16 C29 SINGLE y 1.392 0.0100 1.392 0.0100 -UFS C24 C25 SINGLE n 1.485 0.0200 1.485 0.0200 -UFS C24 C23 SINGLE n 1.519 0.0149 1.519 0.0149 -UFS C18 C19 DOUBLE y 1.392 0.0100 1.392 0.0100 -UFS C14 C31 SINGLE y 1.392 0.0100 1.392 0.0100 +UFS C16 C29 SINGLE y 1.394 0.0100 1.394 0.0100 +UFS C24 C25 SINGLE n 1.465 0.0110 1.465 0.0110 +UFS C24 C23 SINGLE n 1.526 0.0200 1.526 0.0200 +UFS C18 C19 DOUBLE y 1.393 0.0100 1.393 0.0100 +UFS C14 C31 SINGLE y 1.394 0.0100 1.394 0.0100 UFS C31 C32 DOUBLE y 1.379 0.0100 1.379 0.0100 -UFS C21 C22 SINGLE n 1.510 0.0129 1.510 0.0129 -UFS C21 N20 SINGLE n 1.350 0.0120 1.350 0.0120 +UFS C21 C22 SINGLE n 1.513 0.0100 1.513 0.0100 +UFS C21 N20 SINGLE n 1.352 0.0131 1.352 0.0131 UFS C28 C29 DOUBLE y 1.379 0.0100 1.379 0.0100 -UFS C28 C19 SINGLE y 1.392 0.0100 1.392 0.0100 +UFS C28 C19 SINGLE y 1.393 0.0100 1.393 0.0100 UFS C19 N20 SINGLE n 1.414 0.0100 1.414 0.0100 -UFS C22 C23 SINGLE n 1.519 0.0200 1.519 0.0200 -UFS C26 C25 TRIPLE n 1.180 0.0167 1.180 0.0167 -UFS C13 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 -UFS C11 C32 SINGLE y 1.392 0.0100 1.392 0.0100 +UFS C22 C23 SINGLE n 1.521 0.0160 1.521 0.0160 +UFS C26 C25 TRIPLE n 1.178 0.0132 1.178 0.0132 +UFS C13 C14 DOUBLE y 1.394 0.0100 1.394 0.0100 +UFS C11 C32 SINGLE y 1.393 0.0100 1.393 0.0100 UFS C13 C12 SINGLE y 1.379 0.0100 1.379 0.0100 -UFS C11 C12 DOUBLE y 1.392 0.0100 1.392 0.0100 +UFS C11 C12 DOUBLE y 1.393 0.0100 1.393 0.0100 UFS C11 N10 SINGLE n 1.414 0.0100 1.414 0.0100 -UFS C09 N10 SINGLE n 1.350 0.0120 1.350 0.0120 -UFS C09 O33 DOUBLE n 1.223 0.0143 1.223 0.0143 -UFS C08 C09 SINGLE n 1.510 0.0129 1.510 0.0129 -UFS C07 C08 SINGLE n 1.497 0.0200 1.497 0.0200 -UFS C06 C07 SINGLE n 1.523 0.0117 1.523 0.0117 -UFS C05 C06 SINGLE n 1.509 0.0200 1.509 0.0200 -UFS C04 C05 SINGLE n 1.519 0.0164 1.519 0.0164 -UFS C03 C04 SINGLE n 1.497 0.0200 1.497 0.0200 -UFS C02 C03 SINGLE n 1.510 0.0100 1.510 0.0100 -UFS C02 O01 DOUBLE n 1.236 0.0100 1.236 0.0100 +UFS C09 N10 SINGLE n 1.352 0.0131 1.352 0.0131 +UFS C09 O33 DOUBLE n 1.234 0.0150 1.234 0.0150 +UFS C08 C09 SINGLE n 1.513 0.0100 1.513 0.0100 +UFS C07 C08 SINGLE n 1.517 0.0200 1.517 0.0200 +UFS C06 C07 SINGLE n 1.525 0.0102 1.525 0.0102 +UFS C05 C06 SINGLE n 1.523 0.0122 1.523 0.0122 +UFS C04 C05 SINGLE n 1.521 0.0200 1.521 0.0200 +UFS C03 C04 SINGLE n 1.517 0.0200 1.517 0.0200 +UFS C02 C03 SINGLE n 1.513 0.0100 1.513 0.0100 +UFS C02 O01 DOUBLE n 1.234 0.0183 1.234 0.0183 UFS C02 N34 SINGLE n 1.313 0.0100 1.313 0.0100 -UFS N34 O35 SINGLE n 1.389 0.0110 1.389 0.0110 -UFS C13 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -UFS C17 H2 SINGLE n 1.082 0.0130 0.941 0.0168 -UFS C22 H3 SINGLE n 1.089 0.0100 0.981 0.0185 -UFS C22 H4 SINGLE n 1.089 0.0100 0.981 0.0185 -UFS C24 H5 SINGLE n 1.089 0.0100 0.983 0.0183 -UFS C24 H6 SINGLE n 1.089 0.0100 0.983 0.0183 -UFS C26 H7 SINGLE n 1.048 0.0100 0.950 0.0200 -UFS C28 H8 SINGLE n 1.082 0.0130 0.942 0.0198 -UFS C03 H9 SINGLE n 1.089 0.0100 0.981 0.0185 -UFS C03 H10 SINGLE n 1.089 0.0100 0.981 0.0185 -UFS C04 H11 SINGLE n 1.089 0.0100 0.980 0.0160 -UFS C04 H12 SINGLE n 1.089 0.0100 0.980 0.0160 -UFS C05 H13 SINGLE n 1.089 0.0100 0.981 0.0163 -UFS C05 H14 SINGLE n 1.089 0.0100 0.981 0.0163 -UFS C06 H15 SINGLE n 1.089 0.0100 0.981 0.0163 -UFS C06 H30 SINGLE n 1.089 0.0100 0.981 0.0163 -UFS C07 H16 SINGLE n 1.089 0.0100 0.980 0.0160 -UFS C07 H31 SINGLE n 1.089 0.0100 0.980 0.0160 -UFS C08 H17 SINGLE n 1.089 0.0100 0.981 0.0185 -UFS C08 H18 SINGLE n 1.089 0.0100 0.981 0.0185 -UFS C12 H19 SINGLE n 1.082 0.0130 0.942 0.0198 -UFS C18 H20 SINGLE n 1.082 0.0130 0.942 0.0198 -UFS C23 H21 SINGLE n 1.089 0.0100 0.980 0.0188 -UFS C23 H22 SINGLE n 1.089 0.0100 0.980 0.0188 -UFS C29 H23 SINGLE n 1.082 0.0130 0.941 0.0168 -UFS C31 H24 SINGLE n 1.082 0.0130 0.941 0.0168 -UFS C32 H25 SINGLE n 1.082 0.0130 0.942 0.0198 -UFS N10 H26 SINGLE n 1.016 0.0100 0.874 0.0200 -UFS N20 H27 SINGLE n 1.016 0.0100 0.874 0.0200 -UFS N34 H28 SINGLE n 1.016 0.0100 0.875 0.0200 -UFS O35 H29 SINGLE n 0.970 0.0120 0.867 0.0200 +UFS N34 O35 SINGLE n 1.389 0.0140 1.389 0.0140 +UFS C13 H1 SINGLE n 1.085 0.0150 0.942 0.0169 +UFS C17 H2 SINGLE n 1.085 0.0150 0.942 0.0169 +UFS C22 H3 SINGLE n 1.092 0.0100 0.981 0.0172 +UFS C22 H4 SINGLE n 1.092 0.0100 0.981 0.0172 +UFS C24 H5 SINGLE n 1.092 0.0100 0.979 0.0200 +UFS C24 H6 SINGLE n 1.092 0.0100 0.979 0.0200 +UFS C26 H7 SINGLE n 1.044 0.0220 0.953 0.0200 +UFS C28 H8 SINGLE n 1.085 0.0150 0.942 0.0189 +UFS C03 H9 SINGLE n 1.092 0.0100 0.981 0.0172 +UFS C03 H10 SINGLE n 1.092 0.0100 0.981 0.0172 +UFS C04 H11 SINGLE n 1.092 0.0100 0.982 0.0161 +UFS C04 H12 SINGLE n 1.092 0.0100 0.982 0.0161 +UFS C05 H13 SINGLE n 1.092 0.0100 0.982 0.0163 +UFS C05 H14 SINGLE n 1.092 0.0100 0.982 0.0163 +UFS C06 H15 SINGLE n 1.092 0.0100 0.982 0.0163 +UFS C06 H30 SINGLE n 1.092 0.0100 0.982 0.0163 +UFS C07 H16 SINGLE n 1.092 0.0100 0.982 0.0161 +UFS C07 H31 SINGLE n 1.092 0.0100 0.982 0.0161 +UFS C08 H17 SINGLE n 1.092 0.0100 0.981 0.0172 +UFS C08 H18 SINGLE n 1.092 0.0100 0.981 0.0172 +UFS C12 H19 SINGLE n 1.085 0.0150 0.942 0.0189 +UFS C18 H20 SINGLE n 1.085 0.0150 0.942 0.0189 +UFS C23 H21 SINGLE n 1.092 0.0100 0.981 0.0154 +UFS C23 H22 SINGLE n 1.092 0.0100 0.981 0.0154 +UFS C29 H23 SINGLE n 1.085 0.0150 0.942 0.0169 +UFS C31 H24 SINGLE n 1.085 0.0150 0.942 0.0169 +UFS C32 H25 SINGLE n 1.085 0.0150 0.942 0.0189 +UFS N10 H26 SINGLE n 1.013 0.0120 0.879 0.0200 +UFS N20 H27 SINGLE n 1.013 0.0120 0.879 0.0200 +UFS N34 H28 SINGLE n 1.013 0.0120 0.878 0.0200 +UFS O35 H29 SINGLE n 0.972 0.0180 0.871 0.0200 loop_ _chem_comp_angle.comp_id @@ -171,120 +243,120 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -UFS C14 C13 C12 120.802 1.50 -UFS C14 C13 H1 119.784 1.50 -UFS C12 C13 H1 119.414 1.50 -UFS O30 C15 C16 119.965 1.50 -UFS O30 C15 C14 119.965 1.50 -UFS C16 C15 C14 120.070 1.79 -UFS C16 C17 C18 120.802 1.50 -UFS C16 C17 H2 119.784 1.50 -UFS C18 C17 H2 119.414 1.50 -UFS O27 C21 C22 122.304 1.50 -UFS O27 C21 N20 123.054 1.50 -UFS C22 C21 N20 114.645 1.50 -UFS C21 C22 C23 113.697 1.65 -UFS C21 C22 H3 108.910 1.50 -UFS C21 C22 H4 108.910 1.50 -UFS C23 C22 H3 108.897 1.50 -UFS C23 C22 H4 108.897 1.50 -UFS H3 C22 H4 107.846 1.50 -UFS C25 C24 C23 112.608 2.15 -UFS C25 C24 H5 108.843 1.50 -UFS C25 C24 H6 108.843 1.50 -UFS C23 C24 H5 109.246 1.50 -UFS C23 C24 H6 109.246 1.50 -UFS H5 C24 H6 107.879 1.85 -UFS C25 C26 H7 179.884 1.50 -UFS C29 C28 C19 120.052 1.50 -UFS C29 C28 H8 120.074 1.50 -UFS C19 C28 H8 119.874 1.50 -UFS C03 C02 O01 121.816 1.50 -UFS C03 C02 N34 114.903 1.50 -UFS O01 C02 N34 123.281 1.50 -UFS C04 C03 C02 112.984 1.82 -UFS C04 C03 H9 108.897 1.50 -UFS C04 C03 H10 108.897 1.50 -UFS C02 C03 H9 109.247 1.50 +UFS C14 C13 C12 120.928 1.50 +UFS C14 C13 H1 119.720 1.50 +UFS C12 C13 H1 119.347 1.50 +UFS O30 C15 C16 119.926 1.66 +UFS O30 C15 C14 119.926 1.66 +UFS C16 C15 C14 120.148 1.52 +UFS C16 C17 C18 120.928 1.50 +UFS C16 C17 H2 119.720 1.50 +UFS C18 C17 H2 119.347 1.50 +UFS O27 C21 C22 122.344 1.50 +UFS O27 C21 N20 123.016 1.50 +UFS C22 C21 N20 114.640 1.50 +UFS C21 C22 C23 113.762 2.73 +UFS C21 C22 H3 108.881 1.50 +UFS C21 C22 H4 108.881 1.50 +UFS C23 C22 H3 108.951 1.50 +UFS C23 C22 H4 108.951 1.50 +UFS H3 C22 H4 107.827 1.56 +UFS C25 C24 C23 113.216 3.00 +UFS C25 C24 H5 108.996 1.50 +UFS C25 C24 H6 108.996 1.50 +UFS C23 C24 H5 109.283 1.50 +UFS C23 C24 H6 109.283 1.50 +UFS H5 C24 H6 107.484 3.00 +UFS C25 C26 H7 180.000 3.00 +UFS C29 C28 C19 120.008 1.50 +UFS C29 C28 H8 120.110 1.50 +UFS C19 C28 H8 119.887 1.50 +UFS C03 C02 O01 122.554 1.50 +UFS C03 C02 N34 114.534 1.50 +UFS O01 C02 N34 122.912 1.50 +UFS C04 C03 C02 112.892 2.93 +UFS C04 C03 H9 108.951 1.50 +UFS C04 C03 H10 108.951 1.50 +UFS C02 C03 H9 109.247 1.50 UFS C02 C03 H10 109.247 1.50 -UFS H9 C03 H10 107.846 1.50 -UFS C05 C04 C03 113.472 1.51 -UFS C05 C04 H11 108.698 1.50 -UFS C05 C04 H12 108.698 1.50 -UFS C03 C04 H11 108.795 1.50 -UFS C03 C04 H12 108.795 1.50 -UFS H11 C04 H12 107.646 1.50 -UFS C06 C05 C04 114.243 1.69 -UFS C06 C05 H13 108.698 1.50 -UFS C06 C05 H14 108.698 1.50 -UFS C04 C05 H13 108.698 1.50 -UFS C04 C05 H14 108.698 1.50 -UFS H13 C05 H14 107.646 1.50 -UFS C07 C06 C05 114.243 1.69 -UFS C07 C06 H15 108.698 1.50 -UFS C07 C06 H30 108.698 1.50 -UFS C05 C06 H15 108.698 1.50 -UFS C05 C06 H30 108.698 1.50 -UFS H15 C06 H30 107.646 1.50 -UFS C08 C07 C06 113.472 1.51 -UFS C08 C07 H16 108.795 1.50 -UFS C08 C07 H31 108.795 1.50 -UFS C06 C07 H16 108.698 1.50 -UFS C06 C07 H31 108.698 1.50 -UFS H16 C07 H31 107.646 1.50 -UFS C09 C08 C07 113.697 1.65 -UFS C09 C08 H17 108.910 1.50 -UFS C09 C08 H18 108.910 1.50 -UFS C07 C08 H17 108.897 1.50 -UFS C07 C08 H18 108.897 1.50 -UFS H17 C08 H18 107.846 1.50 -UFS N10 C09 O33 123.052 1.50 -UFS N10 C09 C08 114.645 1.50 -UFS O33 C09 C08 122.305 1.50 -UFS C32 C11 C12 119.358 1.50 -UFS C32 C11 N10 120.321 3.00 -UFS C12 C11 N10 120.321 3.00 -UFS C13 C12 C11 120.052 1.50 -UFS C13 C12 H19 120.074 1.50 -UFS C11 C12 H19 119.874 1.50 -UFS C15 C14 C31 120.534 2.06 -UFS C15 C14 C13 120.534 2.06 -UFS C31 C14 C13 118.933 1.50 -UFS C15 C16 C17 120.534 2.06 -UFS C15 C16 C29 120.534 2.06 -UFS C17 C16 C29 118.933 1.50 -UFS C17 C18 C19 120.052 1.50 -UFS C17 C18 H20 120.074 1.50 -UFS C19 C18 H20 119.874 1.50 -UFS C18 C19 C28 119.358 1.50 -UFS C18 C19 N20 120.321 3.00 -UFS C28 C19 N20 120.321 3.00 -UFS C24 C23 C22 113.194 1.69 -UFS C24 C23 H21 108.651 1.50 -UFS C24 C23 H22 108.651 1.50 -UFS C22 C23 H21 108.795 1.50 -UFS C22 C23 H22 108.795 1.50 -UFS H21 C23 H22 107.646 1.50 -UFS C24 C25 C26 177.570 1.50 -UFS C16 C29 C28 120.802 1.50 -UFS C16 C29 H23 119.784 1.50 -UFS C28 C29 H23 119.414 1.50 -UFS C14 C31 C32 120.802 1.50 -UFS C14 C31 H24 119.784 1.50 -UFS C32 C31 H24 119.414 1.50 -UFS C31 C32 C11 120.052 1.50 -UFS C31 C32 H25 120.074 1.50 -UFS C11 C32 H25 119.874 1.50 -UFS C11 N10 C09 127.481 1.50 -UFS C11 N10 H26 115.919 1.69 -UFS C09 N10 H26 116.600 1.57 -UFS C21 N20 C19 127.481 1.50 -UFS C21 N20 H27 116.600 1.57 -UFS C19 N20 H27 115.919 1.69 -UFS C02 N34 O35 120.736 1.50 -UFS C02 N34 H28 120.460 1.50 -UFS O35 N34 H28 118.803 2.59 -UFS N34 O35 H29 108.051 2.18 +UFS H9 C03 H10 107.827 1.56 +UFS C05 C04 C03 113.359 1.65 +UFS C05 C04 H11 108.648 1.50 +UFS C05 C04 H12 108.648 1.50 +UFS C03 C04 H11 108.843 1.50 +UFS C03 C04 H12 108.843 1.50 +UFS H11 C04 H12 107.566 1.82 +UFS C06 C05 C04 114.444 3.00 +UFS C06 C05 H13 108.648 1.50 +UFS C06 C05 H14 108.648 1.50 +UFS C04 C05 H13 108.648 1.50 +UFS C04 C05 H14 108.648 1.50 +UFS H13 C05 H14 107.566 1.82 +UFS C07 C06 C05 114.444 3.00 +UFS C07 C06 H15 108.648 1.50 +UFS C07 C06 H30 108.648 1.50 +UFS C05 C06 H15 108.648 1.50 +UFS C05 C06 H30 108.648 1.50 +UFS H15 C06 H30 107.566 1.82 +UFS C08 C07 C06 113.359 1.65 +UFS C08 C07 H16 108.843 1.50 +UFS C08 C07 H31 108.843 1.50 +UFS C06 C07 H16 108.648 1.50 +UFS C06 C07 H31 108.648 1.50 +UFS H16 C07 H31 107.566 1.82 +UFS C09 C08 C07 113.762 2.73 +UFS C09 C08 H17 108.881 1.50 +UFS C09 C08 H18 108.881 1.50 +UFS C07 C08 H17 108.951 1.50 +UFS C07 C08 H18 108.951 1.50 +UFS H17 C08 H18 107.827 1.56 +UFS N10 C09 O33 123.016 1.50 +UFS N10 C09 C08 114.640 1.50 +UFS O33 C09 C08 122.344 1.50 +UFS C32 C11 C12 119.233 1.50 +UFS C32 C11 N10 120.383 3.00 +UFS C12 C11 N10 120.383 3.00 +UFS C13 C12 C11 120.008 1.50 +UFS C13 C12 H19 120.110 1.50 +UFS C11 C12 H19 119.887 1.50 +UFS C15 C14 C31 120.553 3.00 +UFS C15 C14 C13 120.546 3.00 +UFS C31 C14 C13 118.894 1.50 +UFS C15 C16 C17 120.553 3.00 +UFS C15 C16 C29 120.546 3.00 +UFS C17 C16 C29 118.894 1.50 +UFS C17 C18 C19 120.008 1.50 +UFS C17 C18 H20 120.110 1.50 +UFS C19 C18 H20 119.887 1.50 +UFS C18 C19 C28 119.233 1.50 +UFS C18 C19 N20 120.383 3.00 +UFS C28 C19 N20 120.383 3.00 +UFS C24 C23 C22 112.997 3.00 +UFS C24 C23 H21 108.822 1.50 +UFS C24 C23 H22 108.822 1.50 +UFS C22 C23 H21 108.843 1.50 +UFS C22 C23 H22 108.843 1.50 +UFS H21 C23 H22 107.566 1.82 +UFS C24 C25 C26 180.000 3.00 +UFS C16 C29 C28 120.928 1.50 +UFS C16 C29 H23 119.720 1.50 +UFS C28 C29 H23 119.347 1.50 +UFS C14 C31 C32 120.928 1.50 +UFS C14 C31 H24 119.720 1.50 +UFS C32 C31 H24 119.347 1.50 +UFS C31 C32 C11 120.008 1.50 +UFS C31 C32 H25 120.110 1.50 +UFS C11 C32 H25 119.887 1.50 +UFS C11 N10 C09 127.435 2.24 +UFS C11 N10 H26 116.038 3.00 +UFS C09 N10 H26 116.528 2.57 +UFS C21 N20 C19 127.435 2.24 +UFS C21 N20 H27 116.528 2.57 +UFS C19 N20 H27 116.038 3.00 +UFS C02 N34 O35 120.604 1.50 +UFS C02 N34 H28 120.328 1.50 +UFS O35 N34 H28 119.068 3.00 +UFS N34 O35 H29 108.689 1.73 loop_ _chem_comp_tor.comp_id @@ -296,37 +368,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -UFS const_45 C11 C12 C13 C14 0.000 10.0 2 -UFS const_sp2_sp2_2 C12 C13 C14 C15 180.000 5.0 2 -UFS sp3_sp3_49 C03 C04 C05 C06 180.000 10.0 3 -UFS sp3_sp3_40 C04 C05 C06 C07 180.000 10.0 3 -UFS sp3_sp3_31 C05 C06 C07 C08 180.000 10.0 3 -UFS sp3_sp3_22 C06 C07 C08 C09 180.000 10.0 3 -UFS sp2_sp3_8 N10 C09 C08 C07 120.000 10.0 6 -UFS sp2_sp2_23 O33 C09 N10 C11 0.000 5.0 2 -UFS const_19 N10 C11 C12 C13 180.000 10.0 2 -UFS const_15 N10 C11 C32 C31 180.000 10.0 2 -UFS sp2_sp2_17 C32 C11 N10 C09 180.000 5.0 2 -UFS const_sp2_sp2_7 C15 C14 C31 C32 180.000 5.0 2 -UFS const_27 C15 C16 C29 C28 180.000 10.0 2 -UFS sp2_sp2_6 C31 C14 C15 O30 0.000 5.0 2 -UFS sp2_sp2_3 O30 C15 C16 C17 0.000 5.0 2 -UFS const_38 C17 C18 C19 N20 180.000 10.0 2 -UFS sp2_sp2_13 C18 C19 N20 C21 180.000 5.0 2 -UFS const_sp2_sp2_9 C14 C31 C32 C11 0.000 5.0 2 -UFS const_23 C15 C16 C17 C18 180.000 10.0 2 -UFS const_41 C16 C17 C18 C19 0.000 10.0 2 -UFS sp2_sp2_11 O27 C21 N20 C19 0.000 5.0 2 -UFS sp2_sp3_2 O27 C21 C22 C23 120.000 10.0 6 -UFS sp3_sp3_13 C21 C22 C23 C24 180.000 10.0 3 -UFS sp3_sp3_4 C22 C23 C24 C25 180.000 10.0 3 -UFS sp3_sp3_1 C26 C25 C24 C23 180.000 10.0 3 -UFS other_tor_1 C24 C25 C26 H7 180.000 10.0 1 -UFS const_35 N20 C19 C28 C29 180.000 10.0 2 -UFS const_29 C19 C28 C29 C16 0.000 10.0 2 -UFS sp2_sp2_25 C03 C02 N34 O35 180.000 5.0 2 -UFS sp2_sp3_14 O01 C02 C03 C04 120.000 10.0 6 -UFS sp3_sp3_58 C02 C03 C04 C05 180.000 10.0 3 +UFS const_0 C11 C12 C13 C14 0.000 0.0 1 +UFS const_1 C12 C13 C14 C15 180.000 0.0 1 +UFS sp3_sp3_1 C03 C04 C05 C06 180.000 10.0 3 +UFS sp3_sp3_2 C04 C05 C06 C07 180.000 10.0 3 +UFS sp3_sp3_3 C05 C06 C07 C08 180.000 10.0 3 +UFS sp3_sp3_4 C06 C07 C08 C09 180.000 10.0 3 +UFS sp2_sp3_1 N10 C09 C08 C07 120.000 20.0 6 +UFS sp2_sp2_1 O33 C09 N10 C11 0.000 5.0 2 +UFS const_2 N10 C11 C12 C13 180.000 0.0 1 +UFS const_3 N10 C11 C32 C31 180.000 0.0 1 +UFS sp2_sp2_2 C32 C11 N10 C09 180.000 5.0 2 +UFS const_4 C15 C14 C31 C32 180.000 0.0 1 +UFS const_5 C15 C16 C29 C28 180.000 0.0 1 +UFS sp2_sp2_3 C31 C14 C15 O30 0.000 5.0 2 +UFS sp2_sp2_4 O30 C15 C16 C17 0.000 5.0 2 +UFS const_6 C17 C18 C19 N20 180.000 0.0 1 +UFS sp2_sp2_5 C18 C19 N20 C21 180.000 5.0 2 +UFS const_7 C14 C31 C32 C11 0.000 0.0 1 +UFS const_8 C15 C16 C17 C18 180.000 0.0 1 +UFS const_9 C16 C17 C18 C19 0.000 0.0 1 +UFS sp2_sp2_6 O27 C21 N20 C19 0.000 5.0 2 +UFS sp2_sp3_2 O27 C21 C22 C23 120.000 20.0 6 +UFS sp3_sp3_5 C21 C22 C23 C24 180.000 10.0 3 +UFS sp3_sp3_6 C22 C23 C24 C25 180.000 10.0 3 +UFS const_10 N20 C19 C28 C29 180.000 0.0 1 +UFS const_11 C19 C28 C29 C16 0.000 0.0 1 +UFS sp2_sp2_7 C03 C02 N34 O35 180.000 5.0 2 +UFS sp2_sp3_3 O01 C02 C03 C04 120.000 20.0 6 +UFS sp3_sp3_7 C02 C03 C04 C05 180.000 10.0 3 loop_ _chem_comp_plane_atom.comp_id @@ -340,7 +410,7 @@ UFS plan-1 C14 0.020 UFS plan-1 C15 0.020 UFS plan-1 C31 0.020 UFS plan-1 C32 0.020 -UFS plan-1 H1 0.020 +UFS plan-1 H1 0.020 UFS plan-1 H19 0.020 UFS plan-1 H24 0.020 UFS plan-1 H25 0.020 @@ -352,10 +422,10 @@ UFS plan-2 C18 0.020 UFS plan-2 C19 0.020 UFS plan-2 C28 0.020 UFS plan-2 C29 0.020 -UFS plan-2 H2 0.020 +UFS plan-2 H2 0.020 UFS plan-2 H20 0.020 UFS plan-2 H23 0.020 -UFS plan-2 H8 0.020 +UFS plan-2 H8 0.020 UFS plan-2 N20 0.020 UFS plan-3 C14 0.020 UFS plan-3 C15 0.020 @@ -386,26 +456,44 @@ UFS plan-9 H28 0.020 UFS plan-9 N34 0.020 UFS plan-9 O35 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +UFS ring-1 C13 YES +UFS ring-1 C11 YES +UFS ring-1 C12 YES +UFS ring-1 C14 YES +UFS ring-1 C31 YES +UFS ring-1 C32 YES +UFS ring-2 C17 YES +UFS ring-2 C28 YES +UFS ring-2 C16 YES +UFS ring-2 C18 YES +UFS ring-2 C19 YES +UFS ring-2 C29 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -UFS SMILES ACDLabs 12.01 c1cc(NC(CCCCCCC(NO)=O)=O)ccc1C(c2ccc(cc2)NC(CCCC#C)=O)=O -UFS InChI InChI 1.03 InChI=1S/C27H31N3O5/c1-2-3-6-9-24(31)28-22-16-12-20(13-17-22)27(34)21-14-18-23(19-15-21)29-25(32)10-7-4-5-8-11-26(33)30-35/h1,12-19,35H,3-11H2,(H,28,31)(H,29,32)(H,30,33) -UFS InChIKey InChI 1.03 VHTATGLVGGHVIS-UHFFFAOYSA-N -UFS SMILES_CANONICAL CACTVS 3.385 ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)C(=O)c2ccc(NC(=O)CCCC#C)cc2 -UFS SMILES CACTVS 3.385 ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)C(=O)c2ccc(NC(=O)CCCC#C)cc2 -UFS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C#CCCCC(=O)Nc1ccc(cc1)C(=O)c2ccc(cc2)NC(=O)CCCCCCC(=O)NO -UFS SMILES "OpenEye OEToolkits" 2.0.7 C#CCCCC(=O)Nc1ccc(cc1)C(=O)c2ccc(cc2)NC(=O)CCCCCCC(=O)NO +UFS SMILES ACDLabs 12.01 "c1cc(NC(CCCCCCC(NO)=O)=O)ccc1C(c2ccc(cc2)NC(CCCC#C)=O)=O" +UFS InChI InChI 1.03 "InChI=1S/C27H31N3O5/c1-2-3-6-9-24(31)28-22-16-12-20(13-17-22)27(34)21-14-18-23(19-15-21)29-25(32)10-7-4-5-8-11-26(33)30-35/h1,12-19,35H,3-11H2,(H,28,31)(H,29,32)(H,30,33)" +UFS InChIKey InChI 1.03 VHTATGLVGGHVIS-UHFFFAOYSA-N +UFS SMILES_CANONICAL CACTVS 3.385 "ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)C(=O)c2ccc(NC(=O)CCCC#C)cc2" +UFS SMILES CACTVS 3.385 "ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)C(=O)c2ccc(NC(=O)CCCC#C)cc2" +UFS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C#CCCCC(=O)Nc1ccc(cc1)C(=O)c2ccc(cc2)NC(=O)CCCCCCC(=O)NO" +UFS SMILES "OpenEye OEToolkits" 2.0.7 "C#CCCCC(=O)Nc1ccc(cc1)C(=O)c2ccc(cc2)NC(=O)CCCCCCC(=O)NO" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -UFS acedrg 243 "dictionary generator" -UFS acedrg_database 11 "data source" -UFS rdkit 2017.03.2 "Chemoinformatics tool" -UFS refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UFS acedrg 326 "dictionary generator" +UFS acedrg_database 12 "data source" +UFS rdkit 2023.03.3 "Chemoinformatics tool" +UFS servalcat 0.4.120 'optimization tool' diff --git a/u/UGJ.cif b/u/UGJ.cif index 8f558454c..b6d0413f3 100644 --- a/u/UGJ.cif +++ b/u/UGJ.cif @@ -7,91 +7,127 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -UGJ UGJ 3,6-Diamino-4-(2-chlorophenyl)thieno[2,3-b]pyridine-2,5-dicarbonitrile NON-POLYMER 30 22 . +UGJ UGJ "3,6-Diamino-4-(2-chlorophenyl)thieno[2,3-b]pyridine-2,5-dicarbonitrile" NON-POLYMER 30 22 . data_comp_UGJ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -UGJ N01 N NH2 0 -8.998 -7.905 7.140 -UGJ C02 C CR5 0 -9.784 -6.750 7.275 -UGJ C03 C CR5 0 -10.556 -6.226 6.214 -UGJ S04 S S2 0 -11.364 -4.854 6.717 -UGJ C05 C CR56 0 -10.791 -4.844 8.285 -UGJ C06 C CR56 0 -9.915 -5.950 8.489 -UGJ C07 C CR6 0 -9.335 -6.093 9.775 -UGJ C08 C CR6 0 -8.405 -7.220 10.081 -UGJ C09 C CR16 0 -8.857 -8.357 10.752 -UGJ C10 C CR16 0 -7.993 -9.405 11.037 -UGJ C11 C CR16 0 -6.667 -9.334 10.659 -UGJ C12 C CR16 0 -6.188 -8.225 9.995 -UGJ C13 C CR6 0 -7.061 -7.172 9.710 -UGJ CL CL CL 0 -6.427 -5.789 8.873 -UGJ C15 C CR6 0 -9.660 -5.140 10.765 -UGJ C16 C CSP 0 -9.099 -5.240 12.086 -UGJ N17 N NSP 0 -8.680 -5.347 13.151 -UGJ C18 C CR6 0 -10.544 -4.077 10.457 -UGJ N19 N NH2 0 -10.856 -3.164 11.402 -UGJ N20 N NRD6 0 -11.086 -3.945 9.248 -UGJ C21 C CSP 0 -10.696 -6.714 4.883 -UGJ N22 N NSP 0 -10.789 -7.080 3.798 -UGJ H011 H H 0 -9.180 -8.604 7.605 -UGJ H012 H H 0 -8.335 -7.910 6.592 -UGJ H09 H H 0 -9.760 -8.414 11.013 -UGJ H10 H H 0 -8.313 -10.167 11.490 -UGJ H11 H H 0 -6.085 -10.046 10.854 -UGJ H12 H H 0 -5.288 -8.177 9.739 -UGJ H191 H H 0 -10.572 -2.338 11.323 -UGJ H192 H H 0 -11.341 -3.398 12.093 +UGJ N01 N01 N NH2 0 -9.167 -7.971 7.063 +UGJ C02 C02 C CR5 0 -9.904 -6.840 7.253 +UGJ C03 C03 C CR5 0 -10.751 -6.340 6.278 +UGJ S04 S04 S S2 0 -11.569 -4.866 6.725 +UGJ C05 C05 C CR56 0 -10.797 -4.922 8.271 +UGJ C06 C06 C CR56 0 -9.947 -6.027 8.459 +UGJ C07 C07 C CR6 0 -9.239 -6.083 9.710 +UGJ C08 C08 C CR6 0 -8.361 -7.213 10.142 +UGJ C09 C09 C CR16 0 -8.876 -8.505 10.217 +UGJ C10 C10 C CR16 0 -8.073 -9.569 10.585 +UGJ C11 C11 C CR16 0 -6.729 -9.380 10.803 +UGJ C12 C12 C CR16 0 -6.177 -8.131 10.676 +UGJ C13 C13 C CR6 0 -6.987 -7.062 10.320 +UGJ CL CL CL CL 0 -6.236 -5.506 10.174 +UGJ C15 C15 C CR6 0 -9.564 -5.102 10.660 +UGJ C16 C16 C CSP 0 -8.951 -5.136 11.957 +UGJ N17 N17 N NSP 0 -8.463 -5.164 12.990 +UGJ C18 C18 C CR6 0 -10.458 -4.036 10.347 +UGJ N19 N19 N NH2 0 -10.740 -3.055 11.230 +UGJ N20 N20 N N20 0 -11.052 -3.963 9.176 +UGJ C21 C21 C CSP 0 -10.973 -6.878 4.993 +UGJ N22 N22 N NSP 0 -11.153 -7.315 3.950 +UGJ H011 H011 H H 0 -8.541 -8.201 7.604 +UGJ H012 H012 H H 0 -9.329 -8.499 6.388 +UGJ H09 H09 H H 0 -9.796 -8.642 10.090 +UGJ H10 H10 H H 0 -8.447 -10.430 10.674 +UGJ H11 H11 H H 0 -6.185 -10.108 11.040 +UGJ H12 H12 H H 0 -5.260 -8.001 10.824 +UGJ H191 H191 H H 0 -11.295 -2.413 11.009 +UGJ H192 H192 H H 0 -10.376 -3.048 12.023 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +UGJ N01 N(C[5a]C[5a,6a]C[5a])(H)2 +UGJ C02 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH){1|N<2>,2|C<3>} +UGJ C03 C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CN){1|C<3>,1|N<2>} +UGJ S04 S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|N<3>,2|C<3>} +UGJ C05 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a]){1|C<2>,2|C<3>,2|N<3>} +UGJ C06 C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]N)(C[6a]C[6a]2){2|C<2>,3|C<3>} +UGJ C07 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(C[6a]C[6a]C){1|Cl<1>,1|H<1>,1|N<2>,1|S<2>,2|N<3>,3|C<3>} +UGJ C08 C[6a](C[6a]C[5a,6a]C[6a])(C[6a]C[6a]Cl)(C[6a]C[6a]H){1|C<2>,2|H<1>,4|C<3>} +UGJ C09 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|Cl<1>,1|H<1>,3|C<3>} +UGJ C10 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +UGJ C11 C[6a](C[6a]C[6a]H)2(H){1|Cl<1>,1|C<3>,1|H<1>} +UGJ C12 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +UGJ C13 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(Cl){2|H<1>,3|C<3>} +UGJ CL Cl(C[6a]C[6a]2) +UGJ C15 C[6a](C[6a]C[5a,6a]C[6a])(C[6a]N[6a]N)(CN){4|C<3>} +UGJ C16 C(C[6a]C[6a]2)(N) +UGJ N17 N(CC[6a]) +UGJ C18 C[6a](N[6a]C[5a,6a])(C[6a]C[6a]C)(NHH){1|S<2>,2|C<3>} +UGJ N19 N(C[6a]C[6a]N[6a])(H)2 +UGJ N20 N[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]N){1|C<2>,3|C<3>} +UGJ C21 C(C[5a]C[5a]S[5a])(N) +UGJ N22 N(CC[5a]) +UGJ H011 H(NC[5a]H) +UGJ H012 H(NC[5a]H) +UGJ H09 H(C[6a]C[6a]2) +UGJ H10 H(C[6a]C[6a]2) +UGJ H11 H(C[6a]C[6a]2) +UGJ H12 H(C[6a]C[6a]2) +UGJ H191 H(NC[6a]H) +UGJ H192 H(NC[6a]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -UGJ N01 C02 SINGLE n 1.402 0.0200 1.402 0.0200 -UGJ C02 C03 DOUBLE y 1.401 0.0200 1.401 0.0200 -UGJ C02 C06 SINGLE y 1.421 0.0193 1.421 0.0193 -UGJ C03 S04 SINGLE y 1.695 0.0200 1.695 0.0200 -UGJ C03 C21 SINGLE n 1.425 0.0143 1.425 0.0143 -UGJ S04 C05 SINGLE y 1.695 0.0200 1.695 0.0200 -UGJ C05 C06 DOUBLE y 1.401 0.0200 1.401 0.0200 -UGJ C05 N20 SINGLE y 1.338 0.0176 1.338 0.0176 -UGJ C06 C07 SINGLE y 1.409 0.0132 1.409 0.0132 -UGJ C07 C08 SINGLE n 1.490 0.0100 1.490 0.0100 -UGJ C07 C15 DOUBLE y 1.401 0.0142 1.401 0.0142 -UGJ C08 C09 DOUBLE y 1.392 0.0100 1.392 0.0100 -UGJ C08 C13 SINGLE y 1.391 0.0100 1.391 0.0100 -UGJ C09 C10 SINGLE y 1.384 0.0100 1.384 0.0100 -UGJ C10 C11 DOUBLE y 1.376 0.0119 1.376 0.0119 -UGJ C11 C12 SINGLE y 1.372 0.0132 1.372 0.0132 -UGJ C12 C13 DOUBLE y 1.389 0.0153 1.389 0.0153 -UGJ C13 CL SINGLE n 1.734 0.0169 1.734 0.0169 -UGJ C15 C16 SINGLE n 1.436 0.0100 1.436 0.0100 -UGJ C15 C18 SINGLE y 1.396 0.0185 1.396 0.0185 -UGJ C16 N17 TRIPLE n 1.149 0.0200 1.149 0.0200 -UGJ C18 N19 SINGLE n 1.348 0.0160 1.348 0.0160 -UGJ C18 N20 DOUBLE y 1.322 0.0146 1.322 0.0146 -UGJ C21 N22 TRIPLE n 1.149 0.0200 1.149 0.0200 -UGJ N01 H011 SINGLE n 1.016 0.0100 0.860 0.0100 -UGJ N01 H012 SINGLE n 1.016 0.0100 0.860 0.0100 -UGJ C09 H09 SINGLE n 1.082 0.0130 0.942 0.0100 -UGJ C10 H10 SINGLE n 1.082 0.0130 0.943 0.0180 -UGJ C11 H11 SINGLE n 1.082 0.0130 0.939 0.0165 -UGJ C12 H12 SINGLE n 1.082 0.0130 0.938 0.0140 -UGJ N19 H191 SINGLE n 1.016 0.0100 0.877 0.0200 -UGJ N19 H192 SINGLE n 1.016 0.0100 0.877 0.0200 +UGJ N01 C02 SINGLE n 1.360 0.0100 1.360 0.0100 +UGJ C02 C03 DOUBLE y 1.383 0.0100 1.383 0.0100 +UGJ C02 C06 SINGLE y 1.410 0.0200 1.410 0.0200 +UGJ C03 S04 SINGLE y 1.750 0.0100 1.750 0.0100 +UGJ C03 C21 SINGLE n 1.410 0.0100 1.410 0.0100 +UGJ S04 C05 SINGLE y 1.730 0.0100 1.730 0.0100 +UGJ C05 C06 DOUBLE y 1.389 0.0187 1.389 0.0187 +UGJ C05 N20 SINGLE y 1.350 0.0156 1.350 0.0156 +UGJ C06 C07 SINGLE y 1.404 0.0168 1.404 0.0168 +UGJ C07 C08 SINGLE n 1.489 0.0102 1.489 0.0102 +UGJ C07 C15 DOUBLE y 1.398 0.0100 1.398 0.0100 +UGJ C08 C09 DOUBLE y 1.391 0.0100 1.391 0.0100 +UGJ C08 C13 SINGLE y 1.390 0.0100 1.390 0.0100 +UGJ C09 C10 SINGLE y 1.384 0.0105 1.384 0.0105 +UGJ C10 C11 DOUBLE y 1.375 0.0114 1.375 0.0114 +UGJ C11 C12 SINGLE y 1.372 0.0135 1.372 0.0135 +UGJ C12 C13 DOUBLE y 1.387 0.0100 1.387 0.0100 +UGJ C13 CL SINGLE n 1.731 0.0172 1.731 0.0172 +UGJ C15 C16 SINGLE n 1.433 0.0100 1.433 0.0100 +UGJ C15 C18 SINGLE y 1.419 0.0184 1.419 0.0184 +UGJ C16 N17 TRIPLE n 1.143 0.0104 1.143 0.0104 +UGJ C18 N19 SINGLE n 1.344 0.0116 1.344 0.0116 +UGJ C18 N20 DOUBLE y 1.327 0.0178 1.327 0.0178 +UGJ C21 N22 TRIPLE n 1.145 0.0100 1.145 0.0100 +UGJ N01 H011 SINGLE n 1.013 0.0120 0.872 0.0200 +UGJ N01 H012 SINGLE n 1.013 0.0120 0.872 0.0200 +UGJ C09 H09 SINGLE n 1.085 0.0150 0.939 0.0102 +UGJ C10 H10 SINGLE n 1.085 0.0150 0.943 0.0175 +UGJ C11 H11 SINGLE n 1.085 0.0150 0.940 0.0189 +UGJ C12 H12 SINGLE n 1.085 0.0150 0.938 0.0164 +UGJ N19 H191 SINGLE n 1.013 0.0120 0.875 0.0200 +UGJ N19 H192 SINGLE n 1.013 0.0120 0.875 0.0200 loop_ _chem_comp_angle.comp_id @@ -100,55 +136,55 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -UGJ C02 N01 H011 119.884 1.50 -UGJ C02 N01 H012 119.884 1.50 -UGJ H011 N01 H012 120.232 1.82 -UGJ N01 C02 C03 126.566 2.73 -UGJ N01 C02 C06 125.564 1.53 -UGJ C03 C02 C06 107.870 1.50 -UGJ C02 C03 S04 108.136 3.00 -UGJ C02 C03 C21 129.684 2.48 -UGJ S04 C03 C21 122.179 3.00 -UGJ C03 S04 C05 108.136 3.00 -UGJ S04 C05 C06 108.136 3.00 -UGJ S04 C05 N20 128.764 3.00 -UGJ C06 C05 N20 123.100 2.68 -UGJ C02 C06 C05 107.721 1.70 -UGJ C02 C06 C07 132.861 1.98 -UGJ C05 C06 C07 119.418 1.50 -UGJ C06 C07 C08 120.865 2.41 -UGJ C06 C07 C15 118.559 1.50 -UGJ C08 C07 C15 120.577 1.77 -UGJ C07 C08 C09 121.086 1.50 -UGJ C07 C08 C13 120.836 1.56 -UGJ C09 C08 C13 118.077 1.50 -UGJ C08 C09 C10 120.730 1.50 -UGJ C08 C09 H09 119.598 1.50 -UGJ C10 C09 H09 119.672 1.50 -UGJ C09 C10 C11 120.207 1.50 -UGJ C09 C10 H10 119.845 1.50 -UGJ C11 C10 H10 119.948 1.50 -UGJ C10 C11 C12 120.249 1.50 -UGJ C10 C11 H11 119.998 1.50 -UGJ C12 C11 H11 119.756 1.50 -UGJ C11 C12 C13 119.090 1.50 -UGJ C11 C12 H12 120.452 1.50 -UGJ C13 C12 H12 120.458 1.50 -UGJ C08 C13 C12 121.644 1.50 -UGJ C08 C13 CL 120.010 1.50 -UGJ C12 C13 CL 118.347 1.50 -UGJ C07 C15 C16 120.182 2.35 -UGJ C07 C15 C18 119.994 1.50 -UGJ C16 C15 C18 119.824 1.50 -UGJ C15 C16 N17 177.968 1.50 -UGJ C15 C18 N19 119.577 2.27 -UGJ C15 C18 N20 121.335 1.50 -UGJ N19 C18 N20 119.087 1.50 -UGJ C18 N19 H191 119.936 1.50 -UGJ C18 N19 H192 119.936 1.50 -UGJ H191 N19 H192 120.128 1.85 -UGJ C05 N20 C18 117.594 1.79 -UGJ C03 C21 N22 178.257 1.50 +UGJ C02 N01 H011 119.923 3.00 +UGJ C02 N01 H012 119.923 3.00 +UGJ H011 N01 H012 120.154 3.00 +UGJ N01 C02 C03 125.706 3.00 +UGJ N01 C02 C06 123.652 1.50 +UGJ C03 C02 C06 110.642 1.50 +UGJ C02 C03 S04 114.329 1.50 +UGJ C02 C03 C21 126.342 1.50 +UGJ S04 C03 C21 119.328 1.50 +UGJ C03 S04 C05 90.162 1.50 +UGJ S04 C05 C06 113.543 1.50 +UGJ S04 C05 N20 121.345 1.50 +UGJ C06 C05 N20 125.113 1.50 +UGJ C02 C06 C05 111.324 1.50 +UGJ C02 C06 C07 131.458 1.50 +UGJ C05 C06 C07 117.217 1.50 +UGJ C06 C07 C08 121.580 3.00 +UGJ C06 C07 C15 117.261 1.50 +UGJ C08 C07 C15 121.159 1.50 +UGJ C07 C08 C09 120.423 1.50 +UGJ C07 C08 C13 121.402 2.02 +UGJ C09 C08 C13 118.175 1.50 +UGJ C08 C09 C10 120.702 1.50 +UGJ C08 C09 H09 119.560 1.50 +UGJ C10 C09 H09 119.739 1.50 +UGJ C09 C10 C11 120.210 1.50 +UGJ C09 C10 H10 119.834 1.50 +UGJ C11 C10 H10 119.956 1.50 +UGJ C10 C11 C12 120.268 1.50 +UGJ C10 C11 H11 120.000 1.50 +UGJ C12 C11 H11 119.734 1.50 +UGJ C11 C12 C13 119.086 1.50 +UGJ C11 C12 H12 120.509 1.50 +UGJ C13 C12 H12 120.405 1.50 +UGJ C08 C13 C12 121.558 1.50 +UGJ C08 C13 CL 120.262 1.50 +UGJ C12 C13 CL 118.180 1.50 +UGJ C07 C15 C16 120.367 1.91 +UGJ C07 C15 C18 120.366 1.50 +UGJ C16 C15 C18 119.268 1.60 +UGJ C15 C16 N17 180.000 3.00 +UGJ C15 C18 N19 120.612 1.50 +UGJ C15 C18 N20 122.015 1.50 +UGJ N19 C18 N20 117.373 1.50 +UGJ C18 N19 H191 119.813 1.50 +UGJ C18 N19 H192 119.813 1.50 +UGJ H191 N19 H192 120.375 3.00 +UGJ C05 N20 C18 118.028 1.62 +UGJ C03 C21 N22 180.000 3.00 loop_ _chem_comp_tor.comp_id @@ -161,66 +197,93 @@ _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period UGJ sp2_sp2_1 C03 C02 N01 H011 180.000 5.0 2 -UGJ const_39 C10 C11 C12 C13 0.000 10.0 2 -UGJ const_44 C11 C12 C13 CL 180.000 10.0 2 -UGJ other_tor_3 N17 C16 C15 C07 90.000 10.0 1 -UGJ const_24 C16 C15 C18 N19 0.000 10.0 2 -UGJ sp2_sp2_9 C15 C18 N19 H191 180.000 5.0 2 -UGJ const_26 N19 C18 N20 C05 180.000 10.0 2 -UGJ const_sp2_sp2_4 N01 C02 C03 C21 0.000 5.0 2 -UGJ const_49 N01 C02 C06 C05 180.000 10.0 2 -UGJ other_tor_1 N22 C21 C03 C02 90.000 10.0 1 -UGJ const_sp2_sp2_6 C21 C03 S04 C05 180.000 5.0 2 -UGJ const_sp2_sp2_7 C06 C05 S04 C03 0.000 5.0 2 -UGJ const_52 S04 C05 N20 C18 180.000 10.0 2 -UGJ const_sp2_sp2_9 S04 C05 C06 C02 0.000 5.0 2 -UGJ const_16 C02 C06 C07 C08 0.000 10.0 2 -UGJ const_18 C06 C07 C15 C16 180.000 10.0 2 -UGJ sp2_sp2_5 C06 C07 C08 C09 180.000 5.0 2 -UGJ const_56 C07 C08 C13 CL 0.000 10.0 2 -UGJ const_29 C07 C08 C09 C10 180.000 10.0 2 -UGJ const_31 C08 C09 C10 C11 0.000 10.0 2 -UGJ const_35 C09 C10 C11 C12 0.000 10.0 2 +UGJ const_0 C10 C11 C12 C13 0.000 0.0 1 +UGJ const_1 C11 C12 C13 CL 180.000 0.0 1 +UGJ const_2 C16 C15 C18 N19 0.000 0.0 1 +UGJ sp2_sp2_2 C15 C18 N19 H191 180.000 5.0 2 +UGJ const_3 N19 C18 N20 C05 180.000 0.0 1 +UGJ const_4 N01 C02 C03 C21 0.000 0.0 1 +UGJ const_5 N01 C02 C06 C05 180.000 0.0 1 +UGJ const_6 C21 C03 S04 C05 180.000 0.0 1 +UGJ const_7 C06 C05 S04 C03 0.000 0.0 1 +UGJ const_8 S04 C05 N20 C18 180.000 0.0 1 +UGJ const_9 S04 C05 C06 C02 0.000 0.0 1 +UGJ const_10 C02 C06 C07 C08 0.000 0.0 1 +UGJ const_11 C06 C07 C15 C16 180.000 0.0 1 +UGJ sp2_sp2_3 C06 C07 C08 C09 180.000 5.0 2 +UGJ const_12 C07 C08 C13 CL 0.000 0.0 1 +UGJ const_13 C07 C08 C09 C10 180.000 0.0 1 +UGJ const_14 C08 C09 C10 C11 0.000 0.0 1 +UGJ const_15 C09 C10 C11 C12 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -UGJ plan-1 C02 0.020 -UGJ plan-1 C03 0.020 -UGJ plan-1 C05 0.020 -UGJ plan-1 C06 0.020 -UGJ plan-1 C07 0.020 -UGJ plan-1 C08 0.020 -UGJ plan-1 C15 0.020 -UGJ plan-1 C16 0.020 -UGJ plan-1 C18 0.020 -UGJ plan-1 C21 0.020 -UGJ plan-1 N01 0.020 -UGJ plan-1 N19 0.020 -UGJ plan-1 N20 0.020 -UGJ plan-1 S04 0.020 -UGJ plan-2 C07 0.020 -UGJ plan-2 C08 0.020 -UGJ plan-2 C09 0.020 -UGJ plan-2 C10 0.020 -UGJ plan-2 C11 0.020 -UGJ plan-2 C12 0.020 -UGJ plan-2 C13 0.020 -UGJ plan-2 CL 0.020 -UGJ plan-2 H09 0.020 -UGJ plan-2 H10 0.020 -UGJ plan-2 H11 0.020 -UGJ plan-2 H12 0.020 -UGJ plan-3 C02 0.020 -UGJ plan-3 H011 0.020 -UGJ plan-3 H012 0.020 -UGJ plan-3 N01 0.020 -UGJ plan-4 C18 0.020 -UGJ plan-4 H191 0.020 -UGJ plan-4 H192 0.020 -UGJ plan-4 N19 0.020 +UGJ plan-1 C07 0.020 +UGJ plan-1 C08 0.020 +UGJ plan-1 C09 0.020 +UGJ plan-1 C10 0.020 +UGJ plan-1 C11 0.020 +UGJ plan-1 C12 0.020 +UGJ plan-1 C13 0.020 +UGJ plan-1 CL 0.020 +UGJ plan-1 H09 0.020 +UGJ plan-1 H10 0.020 +UGJ plan-1 H11 0.020 +UGJ plan-1 H12 0.020 +UGJ plan-2 C02 0.020 +UGJ plan-2 C05 0.020 +UGJ plan-2 C06 0.020 +UGJ plan-2 C07 0.020 +UGJ plan-2 C08 0.020 +UGJ plan-2 C15 0.020 +UGJ plan-2 C16 0.020 +UGJ plan-2 C18 0.020 +UGJ plan-2 N19 0.020 +UGJ plan-2 N20 0.020 +UGJ plan-2 S04 0.020 +UGJ plan-3 C02 0.020 +UGJ plan-3 C03 0.020 +UGJ plan-3 C05 0.020 +UGJ plan-3 C06 0.020 +UGJ plan-3 C07 0.020 +UGJ plan-3 C21 0.020 +UGJ plan-3 N01 0.020 +UGJ plan-3 N20 0.020 +UGJ plan-3 S04 0.020 +UGJ plan-4 C02 0.020 +UGJ plan-4 H011 0.020 +UGJ plan-4 H012 0.020 +UGJ plan-4 N01 0.020 +UGJ plan-5 C18 0.020 +UGJ plan-5 H191 0.020 +UGJ plan-5 H192 0.020 +UGJ plan-5 N19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +UGJ ring-1 C08 YES +UGJ ring-1 C09 YES +UGJ ring-1 C10 YES +UGJ ring-1 C11 YES +UGJ ring-1 C12 YES +UGJ ring-1 C13 YES +UGJ ring-2 C05 YES +UGJ ring-2 C06 YES +UGJ ring-2 C07 YES +UGJ ring-2 C15 YES +UGJ ring-2 C18 YES +UGJ ring-2 N20 YES +UGJ ring-3 C02 YES +UGJ ring-3 C03 YES +UGJ ring-3 S04 YES +UGJ ring-3 C05 YES +UGJ ring-3 C06 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -228,20 +291,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -UGJ SMILES ACDLabs 12.01 Clc3ccccc3c1c(C#N)c(nc2sc(C#N)c(c12)N)N -UGJ InChI InChI 1.03 InChI=1S/C15H8ClN5S/c16-9-4-2-1-3-7(9)11-8(5-17)14(20)21-15-12(11)13(19)10(6-18)22-15/h1-4H,19H2,(H2,20,21) -UGJ InChIKey InChI 1.03 ZYCDWPCMXHYGRS-UHFFFAOYSA-N -UGJ SMILES_CANONICAL CACTVS 3.385 Nc1nc2sc(C#N)c(N)c2c(c3ccccc3Cl)c1C#N -UGJ SMILES CACTVS 3.385 Nc1nc2sc(C#N)c(N)c2c(c3ccccc3Cl)c1C#N -UGJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1ccc(c(c1)c2c(c(nc3c2c(c(s3)C#N)N)N)C#N)Cl -UGJ SMILES "OpenEye OEToolkits" 1.9.2 c1ccc(c(c1)c2c(c(nc3c2c(c(s3)C#N)N)N)C#N)Cl +UGJ SMILES ACDLabs 12.01 "Clc3ccccc3c1c(C#N)c(nc2sc(C#N)c(c12)N)N" +UGJ InChI InChI 1.03 "InChI=1S/C15H8ClN5S/c16-9-4-2-1-3-7(9)11-8(5-17)14(20)21-15-12(11)13(19)10(6-18)22-15/h1-4H,19H2,(H2,20,21)" +UGJ InChIKey InChI 1.03 ZYCDWPCMXHYGRS-UHFFFAOYSA-N +UGJ SMILES_CANONICAL CACTVS 3.385 "Nc1nc2sc(C#N)c(N)c2c(c3ccccc3Cl)c1C#N" +UGJ SMILES CACTVS 3.385 "Nc1nc2sc(C#N)c(N)c2c(c3ccccc3Cl)c1C#N" +UGJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)c2c(c(nc3c2c(c(s3)C#N)N)N)C#N)Cl" +UGJ SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)c2c(c(nc3c2c(c(s3)C#N)N)N)C#N)Cl" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -UGJ acedrg 243 "dictionary generator" -UGJ acedrg_database 11 "data source" -UGJ rdkit 2017.03.2 "Chemoinformatics tool" -UGJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UGJ acedrg 326 "dictionary generator" +UGJ acedrg_database 12 "data source" +UGJ rdkit 2023.03.3 "Chemoinformatics tool" +UGJ servalcat 0.4.120 'optimization tool' diff --git a/u/UGM.cif b/u/UGM.cif index b16bfd6fe..f4ed70be7 100644 --- a/u/UGM.cif +++ b/u/UGM.cif @@ -7,86 +7,120 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -UGM UGM 2-(5-cyanopyridin-3-yl)-N-(pyridin-3-yl)acetamide NON-POLYMER 28 18 . +UGM UGM "2-(5-cyanopyridin-3-yl)-N-(pyridin-3-yl)acetamide" NON-POLYMER 28 18 . data_comp_UGM loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -UGM N1 N NSP 0 14.752 -2.410 21.115 -UGM N3 N NRD6 0 6.579 0.850 17.622 -UGM C4 C CR16 0 13.270 -0.065 23.260 -UGM C5 C CR6 0 12.917 -1.060 22.347 -UGM C6 C CSP 0 13.947 -1.808 21.672 -UGM C7 C CR16 0 11.559 -1.294 22.118 -UGM C8 C CR6 0 6.608 0.309 19.968 -UGM C10 C CR16 0 4.655 1.273 18.976 -UGM N N NRD6 0 12.360 0.663 23.917 -UGM C3 C CR16 0 11.054 0.422 23.683 -UGM C2 C CR6 0 10.598 -0.542 22.795 -UGM C1 C CH2 0 9.122 -0.774 22.569 -UGM C C C 0 8.508 0.160 21.545 -UGM O O O 0 9.081 1.175 21.170 -UGM N2 N NH1 0 7.285 -0.206 21.096 -UGM C12 C CR16 0 7.202 0.367 18.707 -UGM C11 C CR16 0 5.324 1.293 17.768 -UGM C9 C CR16 0 5.302 0.774 20.093 -UGM H1 H H 0 14.185 0.100 23.420 -UGM H2 H H 0 11.287 -1.960 21.506 -UGM H3 H H 0 3.773 1.593 19.041 -UGM H4 H H 0 10.416 0.934 24.145 -UGM H5 H H 0 8.654 -0.663 23.420 -UGM H6 H H 0 8.992 -1.697 22.275 -UGM H7 H H 0 6.851 -0.822 21.542 -UGM H8 H H 0 8.095 0.050 18.612 -UGM H9 H H 0 4.880 1.633 17.011 -UGM H10 H H 0 4.864 0.752 20.927 +UGM N1 N1 N NSP 0 5.033 -1.860 -0.587 +UGM N3 N2 N N20 0 -3.477 -0.106 -2.642 +UGM C4 C1 C CR16 0 3.947 1.439 -0.111 +UGM C5 C2 C CR6 0 3.547 0.125 0.146 +UGM C6 C3 C CSP 0 4.376 -0.983 -0.263 +UGM C7 C4 C CR16 0 2.332 -0.068 0.803 +UGM C8 C5 C CR6 0 -2.101 -0.663 -0.746 +UGM C10 C6 C CR16 0 -3.259 -2.369 -1.959 +UGM N N3 N N20 0 3.213 2.492 0.249 +UGM C3 C7 C CR16 0 2.051 2.268 0.879 +UGM C2 C8 C CR6 0 1.555 1.014 1.189 +UGM C1 C9 C CH2 0 0.233 0.839 1.900 +UGM C C10 C C 0 -0.937 0.870 0.927 +UGM O O1 O O 0 -1.518 1.920 0.688 +UGM N2 N4 N NH1 0 -1.245 -0.317 0.339 +UGM C12 C11 C CR16 0 -2.674 0.246 -1.634 +UGM C11 C12 C CR16 0 -3.761 -1.401 -2.790 +UGM C9 C13 C CR16 0 -2.426 -2.004 -0.924 +UGM H1 H1 H H 0 4.766 1.591 -0.555 +UGM H2 H2 H H 0 2.031 -0.943 0.994 +UGM H3 H3 H H 0 -3.480 -3.275 -2.092 +UGM H4 H4 H H 0 1.537 3.022 1.131 +UGM H5 H5 H H 0 0.234 -0.012 2.387 +UGM H6 H6 H H 0 0.122 1.560 2.555 +UGM H7 H7 H H 0 -0.840 -1.023 0.681 +UGM H8 H8 H H 0 -2.467 1.164 -1.536 +UGM H9 H9 H H 0 -4.331 -1.658 -3.495 +UGM H10 H10 H H 0 -2.074 -2.661 -0.348 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +UGM N1 N(CC[6a]) +UGM N3 N[6a](C[6a]C[6a]H)2{1|C<3>,1|H<1>,1|N<3>} +UGM C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +UGM C5 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN){1|C<3>,1|C<4>} +UGM C6 C(C[6a]C[6a]2)(N) +UGM C7 C[6a](C[6a]C[6a]C)2(H){1|N<2>,2|H<1>} +UGM C8 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(NCH){1|C<3>,1|H<1>} +UGM C10 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|N<3>} +UGM N N[6a](C[6a]C[6a]H)2{1|C<2>,1|C<3>,1|C<4>} +UGM C3 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +UGM C2 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCHH){1|C<2>,1|C<3>} +UGM C1 C(C[6a]C[6a]2)(CNO)(H)2 +UGM C C(CC[6a]HH)(NC[6a]H)(O) +UGM O O(CCN) +UGM N2 N(C[6a]C[6a]2)(CCO)(H) +UGM C12 C[6a](C[6a]C[6a]N)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +UGM C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +UGM C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|N<2>,2|H<1>} +UGM H1 H(C[6a]C[6a]N[6a]) +UGM H2 H(C[6a]C[6a]2) +UGM H3 H(C[6a]C[6a]2) +UGM H4 H(C[6a]C[6a]N[6a]) +UGM H5 H(CC[6a]CH) +UGM H6 H(CC[6a]CH) +UGM H7 H(NC[6a]C) +UGM H8 H(C[6a]C[6a]N[6a]) +UGM H9 H(C[6a]C[6a]N[6a]) +UGM H10 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -UGM N3 C11 DOUBLE y 1.336 0.0101 1.336 0.0101 -UGM N3 C12 SINGLE y 1.337 0.0100 1.337 0.0100 -UGM C10 C11 SINGLE y 1.375 0.0134 1.375 0.0134 -UGM C8 C12 DOUBLE y 1.391 0.0100 1.391 0.0100 -UGM C10 C9 DOUBLE y 1.379 0.0107 1.379 0.0107 -UGM C8 C9 SINGLE y 1.388 0.0100 1.388 0.0100 -UGM C8 N2 SINGLE n 1.411 0.0131 1.411 0.0131 -UGM N1 C6 TRIPLE n 1.149 0.0200 1.149 0.0200 -UGM C O DOUBLE n 1.223 0.0100 1.223 0.0100 -UGM C5 C6 SINGLE n 1.440 0.0102 1.440 0.0102 -UGM C N2 SINGLE n 1.351 0.0105 1.351 0.0105 -UGM C1 C SINGLE n 1.513 0.0100 1.513 0.0100 -UGM C5 C7 SINGLE y 1.396 0.0114 1.396 0.0114 -UGM C7 C2 DOUBLE y 1.393 0.0100 1.393 0.0100 -UGM C4 C5 DOUBLE y 1.395 0.0100 1.395 0.0100 -UGM C2 C1 SINGLE n 1.510 0.0100 1.510 0.0100 -UGM C3 C2 SINGLE y 1.382 0.0100 1.382 0.0100 -UGM C4 N SINGLE y 1.333 0.0100 1.333 0.0100 -UGM N C3 DOUBLE y 1.340 0.0113 1.340 0.0113 -UGM C4 H1 SINGLE n 1.082 0.0130 0.943 0.0200 -UGM C7 H2 SINGLE n 1.082 0.0130 0.944 0.0123 -UGM C10 H3 SINGLE n 1.082 0.0130 0.941 0.0154 -UGM C3 H4 SINGLE n 1.082 0.0130 0.940 0.0200 -UGM C1 H5 SINGLE n 1.089 0.0100 0.977 0.0143 -UGM C1 H6 SINGLE n 1.089 0.0100 0.977 0.0143 -UGM N2 H7 SINGLE n 1.016 0.0100 0.874 0.0200 -UGM C12 H8 SINGLE n 1.082 0.0130 0.953 0.0200 -UGM C11 H9 SINGLE n 1.082 0.0130 0.942 0.0166 -UGM C9 H10 SINGLE n 1.082 0.0130 0.942 0.0186 +UGM N3 C11 DOUBLE y 1.336 0.0102 1.336 0.0102 +UGM N3 C12 SINGLE y 1.336 0.0123 1.336 0.0123 +UGM C10 C11 SINGLE y 1.374 0.0147 1.374 0.0147 +UGM C8 C12 DOUBLE y 1.390 0.0100 1.390 0.0100 +UGM C10 C9 DOUBLE y 1.377 0.0146 1.377 0.0146 +UGM C8 C9 SINGLE y 1.387 0.0104 1.387 0.0104 +UGM C8 N2 SINGLE n 1.415 0.0104 1.415 0.0104 +UGM N1 C6 TRIPLE n 1.143 0.0104 1.143 0.0104 +UGM C O DOUBLE n 1.223 0.0100 1.223 0.0100 +UGM C5 C6 SINGLE n 1.443 0.0100 1.443 0.0100 +UGM C N2 SINGLE n 1.351 0.0100 1.351 0.0100 +UGM C1 C SINGLE n 1.518 0.0100 1.518 0.0100 +UGM C5 C7 SINGLE y 1.395 0.0100 1.395 0.0100 +UGM C7 C2 DOUBLE y 1.387 0.0100 1.387 0.0100 +UGM C4 C5 DOUBLE y 1.398 0.0100 1.398 0.0100 +UGM C2 C1 SINGLE n 1.510 0.0100 1.510 0.0100 +UGM C3 C2 SINGLE y 1.381 0.0154 1.381 0.0154 +UGM C4 N SINGLE y 1.332 0.0176 1.332 0.0176 +UGM N C3 DOUBLE y 1.339 0.0135 1.339 0.0135 +UGM C4 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +UGM C7 H2 SINGLE n 1.085 0.0150 0.945 0.0132 +UGM C10 H3 SINGLE n 1.085 0.0150 0.942 0.0151 +UGM C3 H4 SINGLE n 1.085 0.0150 0.947 0.0200 +UGM C1 H5 SINGLE n 1.092 0.0100 0.980 0.0163 +UGM C1 H6 SINGLE n 1.092 0.0100 0.980 0.0163 +UGM N2 H7 SINGLE n 1.013 0.0120 0.879 0.0200 +UGM C12 H8 SINGLE n 1.085 0.0150 0.950 0.0200 +UGM C11 H9 SINGLE n 1.085 0.0150 0.942 0.0182 +UGM C9 H10 SINGLE n 1.085 0.0150 0.942 0.0189 loop_ _chem_comp_angle.comp_id @@ -95,51 +129,51 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -UGM C11 N3 C12 117.742 1.50 -UGM C5 C4 N 122.746 1.50 -UGM C5 C4 H1 118.608 1.50 -UGM N C4 H1 118.646 1.50 -UGM C6 C5 C7 121.901 1.50 -UGM C6 C5 C4 118.503 3.00 -UGM C7 C5 C4 119.595 1.50 -UGM N1 C6 C5 177.968 1.50 -UGM C5 C7 C2 120.706 1.50 -UGM C5 C7 H2 119.933 1.50 -UGM C2 C7 H2 119.361 1.50 -UGM C12 C8 C9 117.802 1.50 -UGM C12 C8 N2 121.888 2.66 -UGM C9 C8 N2 120.310 2.25 -UGM C11 C10 C9 119.081 1.50 -UGM C11 C10 H3 120.620 1.50 -UGM C9 C10 H3 120.299 1.50 -UGM C4 N C3 117.085 1.50 -UGM C2 C3 N 122.737 1.50 -UGM C2 C3 H4 118.482 1.50 -UGM N C3 H4 118.781 1.50 -UGM C7 C2 C1 121.216 1.50 -UGM C7 C2 C3 117.131 1.50 -UGM C1 C2 C3 121.653 1.50 -UGM C C1 C2 111.650 2.25 -UGM C C1 H5 109.174 1.50 -UGM C C1 H6 109.174 1.50 -UGM C2 C1 H5 108.957 1.50 -UGM C2 C1 H6 108.957 1.50 -UGM H5 C1 H6 108.049 1.50 -UGM O C N2 123.017 1.50 -UGM O C C1 121.632 1.50 -UGM N2 C C1 115.363 1.82 -UGM C8 N2 C 125.639 2.46 -UGM C8 N2 H7 115.849 1.71 -UGM C N2 H7 118.512 3.00 -UGM N3 C12 C8 123.346 1.50 -UGM N3 C12 H8 118.293 1.50 -UGM C8 C12 H8 118.361 1.50 -UGM N3 C11 C10 123.262 1.50 -UGM N3 C11 H9 118.142 1.50 -UGM C10 C11 H9 118.596 1.50 -UGM C10 C9 C8 118.769 1.50 -UGM C10 C9 H10 120.588 1.50 -UGM C8 C9 H10 120.643 1.50 +UGM C11 N3 C12 117.734 2.46 +UGM C5 C4 N 122.390 1.50 +UGM C5 C4 H1 119.065 1.50 +UGM N C4 H1 118.545 1.50 +UGM C6 C5 C7 121.662 1.50 +UGM C6 C5 C4 120.225 1.50 +UGM C7 C5 C4 118.113 1.50 +UGM N1 C6 C5 180.000 3.00 +UGM C5 C7 C2 121.069 1.50 +UGM C5 C7 H2 119.882 1.50 +UGM C2 C7 H2 119.048 1.50 +UGM C12 C8 C9 117.770 1.50 +UGM C12 C8 N2 121.408 3.00 +UGM C9 C8 N2 120.821 3.00 +UGM C11 C10 C9 119.136 1.50 +UGM C11 C10 H3 120.560 1.50 +UGM C9 C10 H3 120.304 1.50 +UGM C4 N C3 117.525 1.89 +UGM C2 C3 N 124.254 1.50 +UGM C2 C3 H4 118.165 3.00 +UGM N C3 H4 117.582 1.50 +UGM C7 C2 C1 121.564 2.17 +UGM C7 C2 C3 116.650 1.50 +UGM C1 C2 C3 121.786 2.19 +UGM C C1 C2 112.134 3.00 +UGM C C1 H5 109.047 1.50 +UGM C C1 H6 109.047 1.50 +UGM C2 C1 H5 108.980 1.50 +UGM C2 C1 H6 108.980 1.50 +UGM H5 C1 H6 107.963 1.50 +UGM O C N2 123.381 1.50 +UGM O C C1 122.018 1.50 +UGM N2 C C1 114.600 1.50 +UGM C8 N2 C 126.212 3.00 +UGM C8 N2 H7 116.174 3.00 +UGM C N2 H7 117.614 3.00 +UGM N3 C12 C8 123.425 1.50 +UGM N3 C12 H8 118.268 1.50 +UGM C8 C12 H8 118.306 1.50 +UGM N3 C11 C10 123.021 2.84 +UGM N3 C11 H9 118.276 1.50 +UGM C10 C11 H9 118.704 1.50 +UGM C10 C9 C8 118.913 1.50 +UGM C10 C9 H10 120.536 1.50 +UGM C8 C9 H10 120.551 1.50 loop_ _chem_comp_tor.comp_id @@ -151,59 +185,76 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -UGM sp2_sp3_8 C7 C2 C1 C -90.000 10.0 6 -UGM sp2_sp3_2 O C C1 C2 120.000 10.0 6 -UGM sp2_sp2_7 O C N2 C8 0.000 5.0 2 -UGM const_37 C8 C12 N3 C11 0.000 10.0 2 -UGM const_sp2_sp2_1 C10 C11 N3 C12 0.000 5.0 2 -UGM const_20 N C4 C5 C6 180.000 10.0 2 -UGM const_39 C5 C4 N C3 0.000 10.0 2 -UGM other_tor_1 N1 C6 C5 C7 90.000 10.0 1 -UGM const_25 C6 C5 C7 C2 180.000 10.0 2 -UGM const_29 C1 C2 C7 C5 180.000 10.0 2 -UGM sp2_sp2_1 C12 C8 N2 C 180.000 5.0 2 -UGM const_16 N3 C12 C8 N2 180.000 10.0 2 -UGM const_13 N2 C8 C9 C10 180.000 10.0 2 -UGM const_sp2_sp2_3 C9 C10 C11 N3 0.000 5.0 2 -UGM const_sp2_sp2_7 C11 C10 C9 C8 0.000 5.0 2 -UGM const_35 C2 C3 N C4 0.000 10.0 2 -UGM const_33 C1 C2 C3 N 180.000 10.0 2 +UGM sp2_sp3_1 C7 C2 C1 C -90.000 20.0 6 +UGM sp2_sp3_2 O C C1 C2 120.000 20.0 6 +UGM sp2_sp2_1 O C N2 C8 0.000 5.0 2 +UGM const_0 C8 C12 N3 C11 0.000 0.0 1 +UGM const_1 C10 C11 N3 C12 0.000 0.0 1 +UGM const_2 N C4 C5 C6 180.000 0.0 1 +UGM const_3 C5 C4 N C3 0.000 0.0 1 +UGM const_4 C6 C5 C7 C2 180.000 0.0 1 +UGM const_5 C1 C2 C7 C5 180.000 0.0 1 +UGM sp2_sp2_2 C12 C8 N2 C 180.000 5.0 2 +UGM const_6 N3 C12 C8 N2 180.000 0.0 1 +UGM const_7 N2 C8 C9 C10 180.000 0.0 1 +UGM const_8 C9 C10 C11 N3 0.000 0.0 1 +UGM const_9 C11 C10 C9 C8 0.000 0.0 1 +UGM const_10 C2 C3 N C4 0.000 0.0 1 +UGM const_11 C1 C2 C3 N 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -UGM plan-1 C1 0.020 -UGM plan-1 C2 0.020 -UGM plan-1 C3 0.020 -UGM plan-1 C4 0.020 -UGM plan-1 C5 0.020 -UGM plan-1 C6 0.020 -UGM plan-1 C7 0.020 -UGM plan-1 H1 0.020 -UGM plan-1 H2 0.020 -UGM plan-1 H4 0.020 -UGM plan-1 N 0.020 +UGM plan-1 C1 0.020 +UGM plan-1 C2 0.020 +UGM plan-1 C3 0.020 +UGM plan-1 C4 0.020 +UGM plan-1 C5 0.020 +UGM plan-1 C6 0.020 +UGM plan-1 C7 0.020 +UGM plan-1 H1 0.020 +UGM plan-1 H2 0.020 +UGM plan-1 H4 0.020 +UGM plan-1 N 0.020 UGM plan-2 C10 0.020 UGM plan-2 C11 0.020 UGM plan-2 C12 0.020 -UGM plan-2 C8 0.020 -UGM plan-2 C9 0.020 +UGM plan-2 C8 0.020 +UGM plan-2 C9 0.020 UGM plan-2 H10 0.020 -UGM plan-2 H3 0.020 -UGM plan-2 H8 0.020 -UGM plan-2 H9 0.020 -UGM plan-2 N2 0.020 -UGM plan-2 N3 0.020 -UGM plan-3 C 0.020 -UGM plan-3 C1 0.020 -UGM plan-3 N2 0.020 -UGM plan-3 O 0.020 -UGM plan-4 C 0.020 -UGM plan-4 C8 0.020 -UGM plan-4 H7 0.020 -UGM plan-4 N2 0.020 +UGM plan-2 H3 0.020 +UGM plan-2 H8 0.020 +UGM plan-2 H9 0.020 +UGM plan-2 N2 0.020 +UGM plan-2 N3 0.020 +UGM plan-3 C 0.020 +UGM plan-3 C1 0.020 +UGM plan-3 N2 0.020 +UGM plan-3 O 0.020 +UGM plan-4 C 0.020 +UGM plan-4 C8 0.020 +UGM plan-4 H7 0.020 +UGM plan-4 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +UGM ring-1 C4 YES +UGM ring-1 C5 YES +UGM ring-1 C7 YES +UGM ring-1 N YES +UGM ring-1 C3 YES +UGM ring-1 C2 YES +UGM ring-2 N3 YES +UGM ring-2 C8 YES +UGM ring-2 C10 YES +UGM ring-2 C12 YES +UGM ring-2 C11 YES +UGM ring-2 C9 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -211,20 +262,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -UGM SMILES ACDLabs 12.01 N#Cc1cncc(c1)CC(=O)Nc2cccnc2 -UGM InChI InChI 1.03 InChI=1S/C13H10N4O/c14-6-11-4-10(7-16-8-11)5-13(18)17-12-2-1-3-15-9-12/h1-4,7-9H,5H2,(H,17,18) -UGM InChIKey InChI 1.03 DQOFNGNCBXHENB-UHFFFAOYSA-N -UGM SMILES_CANONICAL CACTVS 3.385 O=C(Cc1cncc(c1)C#N)Nc2cccnc2 -UGM SMILES CACTVS 3.385 O=C(Cc1cncc(c1)C#N)Nc2cccnc2 -UGM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(cnc1)NC(=O)Cc2cc(cnc2)C#N -UGM SMILES "OpenEye OEToolkits" 2.0.7 c1cc(cnc1)NC(=O)Cc2cc(cnc2)C#N +UGM SMILES ACDLabs 12.01 "N#Cc1cncc(c1)CC(=O)Nc2cccnc2" +UGM InChI InChI 1.03 "InChI=1S/C13H10N4O/c14-6-11-4-10(7-16-8-11)5-13(18)17-12-2-1-3-15-9-12/h1-4,7-9H,5H2,(H,17,18)" +UGM InChIKey InChI 1.03 DQOFNGNCBXHENB-UHFFFAOYSA-N +UGM SMILES_CANONICAL CACTVS 3.385 "O=C(Cc1cncc(c1)C#N)Nc2cccnc2" +UGM SMILES CACTVS 3.385 "O=C(Cc1cncc(c1)C#N)Nc2cccnc2" +UGM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)NC(=O)Cc2cc(cnc2)C#N" +UGM SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)NC(=O)Cc2cc(cnc2)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -UGM acedrg 243 "dictionary generator" -UGM acedrg_database 11 "data source" -UGM rdkit 2017.03.2 "Chemoinformatics tool" -UGM refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UGM acedrg 326 "dictionary generator" +UGM acedrg_database 12 "data source" +UGM rdkit 2023.03.3 "Chemoinformatics tool" +UGM servalcat 0.4.120 'optimization tool' diff --git a/u/UGP.cif b/u/UGP.cif index 0694978fb..55feeffab 100644 --- a/u/UGP.cif +++ b/u/UGP.cif @@ -7,94 +7,132 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -UGP UGP 2-(3-cyanophenyl)-N-(4-methylpyridin-3-yl)acetamide NON-POLYMER 32 19 . +UGP UGP "2-(3-cyanophenyl)-N-(4-methylpyridin-3-yl)acetamide" NON-POLYMER 32 19 . data_comp_UGP loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -UGP N1 N NH1 0 7.734 0.303 21.552 -UGP C4 C CR16 0 8.092 1.427 19.417 -UGP C5 C CR6 0 7.246 0.755 20.299 -UGP C6 C C 0 8.294 1.070 22.517 -UGP C7 C CH2 0 9.011 0.320 23.620 -UGP C8 C CR6 0 10.374 -0.168 23.188 -UGP C10 C CR16 0 12.786 -0.009 23.233 -UGP C13 C CSP 0 11.840 -2.845 21.044 -UGP N2 N NSP 0 12.014 -3.738 20.338 -UGP C12 C CR6 0 11.747 -1.721 21.928 -UGP C11 C CR16 0 12.898 -1.092 22.381 -UGP C9 C CR16 0 11.538 0.448 23.634 -UGP C14 C CR16 0 10.496 -1.262 22.329 -UGP O O O 0 8.233 2.292 22.519 -UGP C1 C CR6 0 5.911 0.530 19.938 -UGP C C CH3 0 4.948 -0.190 20.844 -UGP N N NRD6 0 7.675 1.873 18.222 -UGP C3 C CR16 0 6.400 1.655 17.881 -UGP C2 C CR16 0 5.497 0.998 18.694 -UGP H1 H H 0 7.654 -0.556 21.690 -UGP H2 H H 0 8.992 1.576 19.668 -UGP H3 H H 0 8.468 -0.444 23.895 -UGP H4 H H 0 9.111 0.910 24.393 -UGP H5 H H 0 13.560 0.420 23.543 -UGP H6 H H 0 13.747 -1.396 22.114 -UGP H7 H H 0 11.477 1.189 24.216 -UGP H8 H H 0 9.715 -1.693 22.019 -UGP H9 H H 0 5.080 0.099 21.761 -UGP H10 H H 0 5.099 -1.148 20.783 -UGP H11 H H 0 4.037 0.009 20.574 -UGP H12 H H 0 6.104 1.967 17.041 -UGP H13 H H 0 4.605 0.867 18.411 +UGP N1 N1 N NH1 0 7.741 0.617 21.614 +UGP C4 C1 C CR16 0 7.719 2.237 19.749 +UGP C5 C2 C CR6 0 7.207 1.104 20.381 +UGP C6 C3 C C 0 8.441 1.221 22.612 +UGP C7 C4 C CH2 0 9.027 0.290 23.664 +UGP C8 C5 C CR6 0 10.346 -0.312 23.231 +UGP C10 C6 C CR16 0 12.748 -0.187 23.025 +UGP C13 C7 C CSP 0 11.614 -3.413 21.603 +UGP N2 N2 N NSP 0 11.625 -4.443 21.108 +UGP C12 C8 C CR6 0 11.600 -2.115 22.227 +UGP C11 C9 C CR16 0 12.785 -1.429 22.425 +UGP C9 C10 C CR16 0 11.543 0.366 23.422 +UGP C14 C11 C CR16 0 10.393 -1.560 22.626 +UGP O O1 O O 0 8.623 2.429 22.682 +UGP C1 C12 C CR6 0 6.087 0.490 19.785 +UGP C C13 C CH3 0 5.411 -0.721 20.383 +UGP N N3 N N20 0 7.262 2.743 18.603 +UGP C3 C14 C CR16 0 6.216 2.143 18.049 +UGP C2 C15 C CR16 0 5.606 1.034 18.598 +UGP H1 H1 H H 0 7.653 -0.249 21.710 +UGP H2 H2 H H 0 8.474 2.653 20.137 +UGP H3 H3 H H 0 8.386 -0.427 23.855 +UGP H4 H4 H H 0 9.162 0.796 24.493 +UGP H5 H5 H H 0 13.546 0.287 23.164 +UGP H6 H6 H H 0 13.608 -1.802 22.155 +UGP H7 H7 H H 0 11.533 1.216 23.831 +UGP H8 H8 H H 0 9.587 -2.033 22.488 +UGP H9 H9 H H 0 6.061 -1.435 20.497 +UGP H10 H10 H H 0 4.697 -1.031 19.800 +UGP H11 H11 H H 0 5.037 -0.488 21.250 +UGP H12 H12 H H 0 5.875 2.494 17.243 +UGP H13 H13 H H 0 4.867 0.643 18.168 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +UGP N1 N(C[6a]C[6a]2)(CCO)(H) +UGP C4 C[6a](C[6a]C[6a]N)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +UGP C5 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(NCH){1|C<3>,1|H<1>} +UGP C6 C(CC[6a]HH)(NC[6a]H)(O) +UGP C7 C(C[6a]C[6a]2)(CNO)(H)2 +UGP C8 C[6a](C[6a]C[6a]H)2(CCHH){1|C<2>,1|C<3>,1|H<1>} +UGP C10 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|C<4>} +UGP C13 C(C[6a]C[6a]2)(N) +UGP N2 N(CC[6a]) +UGP C12 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|H<1>} +UGP C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +UGP C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +UGP C14 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +UGP O O(CCN) +UGP C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CH3){1|N<2>,2|H<1>} +UGP C C(C[6a]C[6a]2)(H)3 +UGP N N[6a](C[6a]C[6a]H)2{1|C<3>,1|H<1>,1|N<3>} +UGP C3 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +UGP C2 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|N<3>} +UGP H1 H(NC[6a]C) +UGP H2 H(C[6a]C[6a]N[6a]) +UGP H3 H(CC[6a]CH) +UGP H4 H(CC[6a]CH) +UGP H5 H(C[6a]C[6a]2) +UGP H6 H(C[6a]C[6a]2) +UGP H7 H(C[6a]C[6a]2) +UGP H8 H(C[6a]C[6a]2) +UGP H9 H(CC[6a]HH) +UGP H10 H(CC[6a]HH) +UGP H11 H(CC[6a]HH) +UGP H12 H(C[6a]C[6a]N[6a]) +UGP H13 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -UGP N C3 SINGLE y 1.333 0.0115 1.333 0.0115 -UGP C4 N DOUBLE y 1.337 0.0105 1.337 0.0105 -UGP C3 C2 DOUBLE y 1.378 0.0103 1.378 0.0103 -UGP C4 C5 SINGLE y 1.391 0.0100 1.391 0.0100 -UGP C1 C2 SINGLE y 1.388 0.0100 1.388 0.0100 -UGP C5 C1 DOUBLE y 1.395 0.0106 1.395 0.0106 -UGP N1 C5 SINGLE n 1.416 0.0106 1.416 0.0106 -UGP C1 C SINGLE n 1.504 0.0100 1.504 0.0100 -UGP C13 N2 TRIPLE n 1.149 0.0200 1.149 0.0200 -UGP N1 C6 SINGLE n 1.351 0.0105 1.351 0.0105 -UGP C6 O DOUBLE n 1.223 0.0100 1.223 0.0100 -UGP C13 C12 SINGLE n 1.433 0.0140 1.433 0.0140 -UGP C6 C7 SINGLE n 1.513 0.0100 1.513 0.0100 -UGP C12 C14 DOUBLE y 1.389 0.0100 1.389 0.0100 -UGP C8 C14 SINGLE y 1.393 0.0100 1.393 0.0100 -UGP C12 C11 SINGLE y 1.384 0.0119 1.384 0.0119 -UGP C7 C8 SINGLE n 1.510 0.0100 1.510 0.0100 -UGP C8 C9 DOUBLE y 1.386 0.0100 1.386 0.0100 -UGP C10 C11 DOUBLE y 1.377 0.0109 1.377 0.0109 -UGP C10 C9 SINGLE y 1.383 0.0105 1.383 0.0105 -UGP N1 H1 SINGLE n 1.016 0.0100 0.874 0.0200 -UGP C4 H2 SINGLE n 1.082 0.0130 0.946 0.0161 -UGP C7 H3 SINGLE n 1.089 0.0100 0.977 0.0143 -UGP C7 H4 SINGLE n 1.089 0.0100 0.977 0.0143 -UGP C10 H5 SINGLE n 1.082 0.0130 0.938 0.0101 -UGP C11 H6 SINGLE n 1.082 0.0130 0.941 0.0168 -UGP C9 H7 SINGLE n 1.082 0.0130 0.944 0.0174 -UGP C14 H8 SINGLE n 1.082 0.0130 0.944 0.0123 -UGP C H9 SINGLE n 1.089 0.0100 0.971 0.0135 -UGP C H10 SINGLE n 1.089 0.0100 0.971 0.0135 -UGP C H11 SINGLE n 1.089 0.0100 0.971 0.0135 -UGP C3 H12 SINGLE n 1.082 0.0130 0.943 0.0162 -UGP C2 H13 SINGLE n 1.082 0.0130 0.945 0.0100 +UGP N C3 SINGLE y 1.333 0.0153 1.333 0.0153 +UGP C4 N DOUBLE y 1.335 0.0118 1.335 0.0118 +UGP C3 C2 DOUBLE y 1.382 0.0100 1.382 0.0100 +UGP C4 C5 SINGLE y 1.389 0.0115 1.389 0.0115 +UGP C1 C2 SINGLE y 1.389 0.0100 1.389 0.0100 +UGP C5 C1 DOUBLE y 1.393 0.0137 1.393 0.0137 +UGP N1 C5 SINGLE n 1.414 0.0119 1.414 0.0119 +UGP C1 C SINGLE n 1.504 0.0127 1.504 0.0127 +UGP C13 N2 TRIPLE n 1.143 0.0104 1.143 0.0104 +UGP N1 C6 SINGLE n 1.351 0.0100 1.351 0.0100 +UGP C6 O DOUBLE n 1.223 0.0100 1.223 0.0100 +UGP C13 C12 SINGLE n 1.440 0.0100 1.440 0.0100 +UGP C6 C7 SINGLE n 1.518 0.0100 1.518 0.0100 +UGP C12 C14 DOUBLE y 1.388 0.0100 1.388 0.0100 +UGP C8 C14 SINGLE y 1.387 0.0100 1.387 0.0100 +UGP C12 C11 SINGLE y 1.384 0.0100 1.384 0.0100 +UGP C7 C8 SINGLE n 1.510 0.0100 1.510 0.0100 +UGP C8 C9 DOUBLE y 1.387 0.0116 1.387 0.0116 +UGP C10 C11 DOUBLE y 1.380 0.0112 1.380 0.0112 +UGP C10 C9 SINGLE y 1.383 0.0130 1.383 0.0130 +UGP N1 H1 SINGLE n 1.013 0.0120 0.879 0.0200 +UGP C4 H2 SINGLE n 1.085 0.0150 0.947 0.0140 +UGP C7 H3 SINGLE n 1.092 0.0100 0.980 0.0163 +UGP C7 H4 SINGLE n 1.092 0.0100 0.980 0.0163 +UGP C10 H5 SINGLE n 1.085 0.0150 0.938 0.0100 +UGP C11 H6 SINGLE n 1.085 0.0150 0.943 0.0163 +UGP C9 H7 SINGLE n 1.085 0.0150 0.944 0.0143 +UGP C14 H8 SINGLE n 1.085 0.0150 0.945 0.0132 +UGP C H9 SINGLE n 1.092 0.0100 0.972 0.0144 +UGP C H10 SINGLE n 1.092 0.0100 0.972 0.0144 +UGP C H11 SINGLE n 1.092 0.0100 0.972 0.0144 +UGP C3 H12 SINGLE n 1.085 0.0150 0.943 0.0157 +UGP C2 H13 SINGLE n 1.085 0.0150 0.940 0.0102 loop_ _chem_comp_angle.comp_id @@ -103,59 +141,59 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -UGP C5 N1 C6 125.760 2.46 -UGP C5 N1 H1 115.608 2.05 -UGP C6 N1 H1 118.632 3.00 -UGP N C4 C5 122.144 1.50 -UGP N C4 H2 118.794 1.50 -UGP C5 C4 H2 119.063 1.50 -UGP C4 C5 C1 119.750 1.50 -UGP C4 C5 N1 120.919 3.00 -UGP C1 C5 N1 119.331 1.50 -UGP N1 C6 O 123.017 1.50 -UGP N1 C6 C7 115.363 1.82 -UGP O C6 C7 121.632 1.50 -UGP C6 C7 C8 112.097 1.50 -UGP C6 C7 H3 109.174 1.50 -UGP C6 C7 H4 109.174 1.50 -UGP C8 C7 H3 109.288 1.50 -UGP C8 C7 H4 109.288 1.50 -UGP H3 C7 H4 108.049 1.50 -UGP C14 C8 C7 120.540 1.50 -UGP C14 C8 C9 118.131 1.50 -UGP C7 C8 C9 121.329 1.50 -UGP C11 C10 C9 120.184 1.50 -UGP C11 C10 H5 119.907 1.50 -UGP C9 C10 H5 119.907 1.50 -UGP N2 C13 C12 177.968 1.50 -UGP C13 C12 C14 119.493 1.50 -UGP C13 C12 C11 119.953 1.50 -UGP C14 C12 C11 120.554 1.50 -UGP C12 C11 C10 119.272 1.50 -UGP C12 C11 H6 120.604 1.50 -UGP C10 C11 H6 120.124 1.50 -UGP C8 C9 C10 120.580 1.50 -UGP C8 C9 H7 119.612 1.50 -UGP C10 C9 H7 119.807 1.50 -UGP C12 C14 C8 121.281 1.50 -UGP C12 C14 H8 119.781 1.50 -UGP C8 C14 H8 118.938 1.50 -UGP C2 C1 C5 117.695 1.50 -UGP C2 C1 C 120.932 1.50 -UGP C5 C1 C 121.373 1.50 -UGP C1 C H9 109.584 1.50 -UGP C1 C H10 109.584 1.50 -UGP C1 C H11 109.584 1.50 -UGP H9 C H10 109.348 1.50 -UGP H9 C H11 109.348 1.50 -UGP H10 C H11 109.348 1.50 -UGP C3 N C4 117.500 1.50 -UGP N C3 C2 123.376 1.50 -UGP N C3 H12 118.128 1.50 -UGP C2 C3 H12 118.496 1.50 -UGP C3 C2 C1 119.535 1.50 -UGP C3 C2 H13 120.366 1.50 -UGP C1 C2 H13 120.098 1.50 +UGP C5 N1 C6 126.259 3.00 +UGP C5 N1 H1 116.080 3.00 +UGP C6 N1 H1 117.661 3.00 +UGP N C4 C5 124.062 2.16 +UGP N C4 H2 118.216 1.50 +UGP C5 C4 H2 117.722 1.50 +UGP C4 C5 C1 118.141 1.50 +UGP C4 C5 N1 121.792 3.00 +UGP C1 C5 N1 120.068 1.74 +UGP N1 C6 O 123.381 1.50 +UGP N1 C6 C7 114.600 1.50 +UGP O C6 C7 122.018 1.50 +UGP C6 C7 C8 112.562 1.50 +UGP C6 C7 H3 109.047 1.50 +UGP C6 C7 H4 109.047 1.50 +UGP C8 C7 H3 109.234 1.50 +UGP C8 C7 H4 109.234 1.50 +UGP H3 C7 H4 107.963 1.50 +UGP C14 C8 C7 120.598 1.50 +UGP C14 C8 C9 118.098 1.50 +UGP C7 C8 C9 121.304 1.50 +UGP C11 C10 C9 120.268 1.50 +UGP C11 C10 H5 119.866 1.50 +UGP C9 C10 H5 119.866 1.50 +UGP N2 C13 C12 180.000 3.00 +UGP C13 C12 C14 119.448 1.50 +UGP C13 C12 C11 119.924 1.50 +UGP C14 C12 C11 120.628 1.50 +UGP C12 C11 C10 119.159 1.50 +UGP C12 C11 H6 120.635 1.50 +UGP C10 C11 H6 120.206 1.50 +UGP C8 C9 C10 120.719 1.50 +UGP C8 C9 H7 119.541 1.50 +UGP C10 C9 H7 119.740 1.50 +UGP C12 C14 C8 121.129 1.50 +UGP C12 C14 H8 119.919 1.50 +UGP C8 C14 H8 118.952 1.50 +UGP C2 C1 C5 117.644 1.96 +UGP C2 C1 C 120.990 1.50 +UGP C5 C1 C 121.366 1.50 +UGP C1 C H9 109.579 1.50 +UGP C1 C H10 109.579 1.50 +UGP C1 C H11 109.579 1.50 +UGP H9 C H10 109.334 1.91 +UGP H9 C H11 109.334 1.91 +UGP H10 C H11 109.334 1.91 +UGP C3 N C4 117.399 2.46 +UGP N C3 C2 123.272 1.50 +UGP N C3 H12 118.195 1.50 +UGP C2 C3 H12 118.533 1.50 +UGP C3 C2 C1 119.482 1.50 +UGP C3 C2 H13 120.382 1.50 +UGP C1 C2 H13 120.136 1.50 loop_ _chem_comp_tor.comp_id @@ -167,24 +205,23 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -UGP sp2_sp2_1 C4 C5 N1 C6 180.000 5.0 2 -UGP sp2_sp2_7 O C6 N1 C5 0.000 5.0 2 -UGP sp2_sp3_1 C2 C1 C H9 150.000 10.0 6 -UGP const_31 C C1 C2 C3 180.000 10.0 2 -UGP const_23 C2 C3 N C4 0.000 10.0 2 -UGP const_25 C1 C2 C3 N 0.000 10.0 2 -UGP const_21 C5 C4 N C3 0.000 10.0 2 -UGP const_38 N C4 C5 N1 180.000 10.0 2 -UGP const_36 C C1 C5 N1 0.000 10.0 2 -UGP sp2_sp3_8 N1 C6 C7 C8 120.000 10.0 6 -UGP sp2_sp3_14 C14 C8 C7 C6 -90.000 10.0 6 -UGP const_43 C7 C8 C9 C10 180.000 10.0 2 -UGP const_sp2_sp2_2 C12 C14 C8 C7 180.000 5.0 2 -UGP const_13 C9 C10 C11 C12 0.000 10.0 2 -UGP const_17 C11 C10 C9 C8 0.000 10.0 2 -UGP other_tor_1 N2 C13 C12 C14 90.000 10.0 1 -UGP const_10 C10 C11 C12 C13 180.000 10.0 2 -UGP const_sp2_sp2_7 C13 C12 C14 C8 180.000 5.0 2 +UGP sp2_sp2_1 C4 C5 N1 C6 180.000 5.0 2 +UGP sp2_sp2_2 O C6 N1 C5 0.000 5.0 2 +UGP sp2_sp3_1 C2 C1 C H9 150.000 20.0 6 +UGP const_0 C C1 C2 C3 180.000 0.0 1 +UGP const_1 C2 C3 N C4 0.000 0.0 1 +UGP const_2 C1 C2 C3 N 0.000 0.0 1 +UGP const_3 C5 C4 N C3 0.000 0.0 1 +UGP const_4 N C4 C5 N1 180.000 0.0 1 +UGP const_5 C C1 C5 N1 0.000 0.0 1 +UGP sp2_sp3_2 N1 C6 C7 C8 120.000 20.0 6 +UGP sp2_sp3_3 C14 C8 C7 C6 -90.000 20.0 6 +UGP const_6 C7 C8 C9 C10 180.000 0.0 1 +UGP const_7 C12 C14 C8 C7 180.000 0.0 1 +UGP const_8 C9 C10 C11 C12 0.000 0.0 1 +UGP const_9 C11 C10 C9 C8 0.000 0.0 1 +UGP const_10 C10 C11 C12 C13 180.000 0.0 1 +UGP const_11 C13 C12 C14 C8 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -196,32 +233,50 @@ UGP plan-1 C11 0.020 UGP plan-1 C12 0.020 UGP plan-1 C13 0.020 UGP plan-1 C14 0.020 -UGP plan-1 C7 0.020 -UGP plan-1 C8 0.020 -UGP plan-1 C9 0.020 -UGP plan-1 H5 0.020 -UGP plan-1 H6 0.020 -UGP plan-1 H7 0.020 -UGP plan-1 H8 0.020 -UGP plan-2 C 0.020 -UGP plan-2 C1 0.020 -UGP plan-2 C2 0.020 -UGP plan-2 C3 0.020 -UGP plan-2 C4 0.020 -UGP plan-2 C5 0.020 +UGP plan-1 C7 0.020 +UGP plan-1 C8 0.020 +UGP plan-1 C9 0.020 +UGP plan-1 H5 0.020 +UGP plan-1 H6 0.020 +UGP plan-1 H7 0.020 +UGP plan-1 H8 0.020 +UGP plan-2 C 0.020 +UGP plan-2 C1 0.020 +UGP plan-2 C2 0.020 +UGP plan-2 C3 0.020 +UGP plan-2 C4 0.020 +UGP plan-2 C5 0.020 UGP plan-2 H12 0.020 UGP plan-2 H13 0.020 -UGP plan-2 H2 0.020 -UGP plan-2 N 0.020 -UGP plan-2 N1 0.020 -UGP plan-3 C5 0.020 -UGP plan-3 C6 0.020 -UGP plan-3 H1 0.020 -UGP plan-3 N1 0.020 -UGP plan-4 C6 0.020 -UGP plan-4 C7 0.020 -UGP plan-4 N1 0.020 -UGP plan-4 O 0.020 +UGP plan-2 H2 0.020 +UGP plan-2 N 0.020 +UGP plan-2 N1 0.020 +UGP plan-3 C5 0.020 +UGP plan-3 C6 0.020 +UGP plan-3 H1 0.020 +UGP plan-3 N1 0.020 +UGP plan-4 C6 0.020 +UGP plan-4 C7 0.020 +UGP plan-4 N1 0.020 +UGP plan-4 O 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +UGP ring-1 C8 YES +UGP ring-1 C10 YES +UGP ring-1 C12 YES +UGP ring-1 C11 YES +UGP ring-1 C9 YES +UGP ring-1 C14 YES +UGP ring-2 C4 YES +UGP ring-2 C5 YES +UGP ring-2 C1 YES +UGP ring-2 N YES +UGP ring-2 C3 YES +UGP ring-2 C2 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -229,20 +284,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -UGP SMILES ACDLabs 12.01 N(C(Cc1cccc(C#N)c1)=O)c2cnccc2C -UGP InChI InChI 1.03 InChI=1S/C15H13N3O/c1-11-5-6-17-10-14(11)18-15(19)8-12-3-2-4-13(7-12)9-16/h2-7,10H,8H2,1H3,(H,18,19) -UGP InChIKey InChI 1.03 OTFRLGRHXMKEAF-UHFFFAOYSA-N -UGP SMILES_CANONICAL CACTVS 3.385 Cc1ccncc1NC(=O)Cc2cccc(c2)C#N -UGP SMILES CACTVS 3.385 Cc1ccncc1NC(=O)Cc2cccc(c2)C#N -UGP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1ccncc1NC(=O)Cc2cccc(c2)C#N -UGP SMILES "OpenEye OEToolkits" 2.0.7 Cc1ccncc1NC(=O)Cc2cccc(c2)C#N +UGP SMILES ACDLabs 12.01 "N(C(Cc1cccc(C#N)c1)=O)c2cnccc2C" +UGP InChI InChI 1.03 "InChI=1S/C15H13N3O/c1-11-5-6-17-10-14(11)18-15(19)8-12-3-2-4-13(7-12)9-16/h2-7,10H,8H2,1H3,(H,18,19)" +UGP InChIKey InChI 1.03 OTFRLGRHXMKEAF-UHFFFAOYSA-N +UGP SMILES_CANONICAL CACTVS 3.385 "Cc1ccncc1NC(=O)Cc2cccc(c2)C#N" +UGP SMILES CACTVS 3.385 "Cc1ccncc1NC(=O)Cc2cccc(c2)C#N" +UGP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccncc1NC(=O)Cc2cccc(c2)C#N" +UGP SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccncc1NC(=O)Cc2cccc(c2)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -UGP acedrg 243 "dictionary generator" -UGP acedrg_database 11 "data source" -UGP rdkit 2017.03.2 "Chemoinformatics tool" -UGP refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UGP acedrg 326 "dictionary generator" +UGP acedrg_database 12 "data source" +UGP rdkit 2023.03.3 "Chemoinformatics tool" +UGP servalcat 0.4.120 'optimization tool' diff --git a/u/UH1.cif b/u/UH1.cif index e27c40f70..293a61b9f 100644 --- a/u/UH1.cif +++ b/u/UH1.cif @@ -7,88 +7,123 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -UH1 UH1 2-(3-cyanophenyl)-N-(pyridin-3-yl)acetamide NON-POLYMER 29 18 . +UH1 UH1 "2-(3-cyanophenyl)-N-(pyridin-3-yl)acetamide" NON-POLYMER 29 18 . data_comp_UH1 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -UH1 N1 N NH1 0 7.337 -0.278 21.177 -UH1 C4 C CR16 0 12.439 0.571 23.978 -UH1 C5 C CR16 0 13.385 -0.125 23.250 -UH1 C6 C CR6 0 12.968 -1.066 22.319 -UH1 C7 C CSP 0 13.934 -1.798 21.555 -UH1 C8 C CR16 0 11.611 -1.303 22.124 -UH1 C10 C CR16 0 5.352 0.705 20.179 -UH1 C13 C CR16 0 7.289 0.402 18.817 -UH1 N N NSP 0 14.728 -2.378 20.957 -UH1 C3 C CR16 0 11.084 0.335 23.783 -UH1 C2 C CR6 0 10.649 -0.602 22.854 -UH1 C1 C CH2 0 9.176 -0.867 22.638 -UH1 C C C 0 8.528 0.116 21.684 -UH1 O O O 0 9.046 1.192 21.411 -UH1 C9 C CR6 0 6.670 0.273 20.060 -UH1 N2 N NRD6 0 6.678 0.920 17.741 -UH1 C12 C CR16 0 5.411 1.330 17.881 -UH1 C11 C CR16 0 4.718 1.241 19.072 -UH1 H1 H H 0 6.920 -0.939 21.572 -UH1 H2 H H 0 12.714 1.208 24.608 -UH1 H3 H H 0 14.301 0.040 23.387 -UH1 H4 H H 0 11.330 -1.943 21.490 -UH1 H5 H H 0 4.899 0.635 21.001 -UH1 H6 H H 0 8.191 0.108 18.726 -UH1 H7 H H 0 10.449 0.818 24.287 -UH1 H8 H H 0 8.716 -0.823 23.499 -UH1 H9 H H 0 9.064 -1.771 22.286 -UH1 H10 H H 0 4.975 1.695 17.130 -UH1 H11 H H 0 3.828 1.539 19.132 +UH1 N1 N1 N NH1 0 7.703 0.445 21.506 +UH1 C4 C1 C CR16 0 12.743 -0.232 22.967 +UH1 C5 C2 C CR16 0 12.842 -1.462 22.349 +UH1 C6 C3 C CR6 0 11.691 -2.193 22.118 +UH1 C7 C4 C CSP 0 11.770 -3.478 21.474 +UH1 C8 C5 C CR16 0 10.455 -1.695 22.503 +UH1 C10 C6 C CR16 0 6.288 0.171 19.566 +UH1 C13 C7 C CR16 0 7.658 2.107 19.640 +UH1 N N2 N NSP 0 11.833 -4.499 20.963 +UH1 C3 C8 C CR16 0 11.509 0.263 23.351 +UH1 C2 C9 C CR6 0 10.345 -0.461 23.129 +UH1 C1 C10 C CH2 0 8.996 0.081 23.544 +UH1 C C11 C C 0 8.416 1.030 22.505 +UH1 O O1 O O 0 8.638 2.231 22.570 +UH1 C9 C12 C CR6 0 7.244 0.921 20.245 +UH1 N2 N3 N N20 0 7.211 2.532 18.455 +UH1 C12 C13 C CR16 0 6.300 1.785 17.828 +UH1 C11 C14 C CR16 0 5.820 0.610 18.348 +UH1 H1 H1 H H 0 7.470 -0.395 21.650 +UH1 H2 H2 H H 0 13.517 0.272 23.128 +UH1 H3 H3 H H 0 13.685 -1.796 22.088 +UH1 H4 H4 H H 0 9.672 -2.199 22.343 +UH1 H5 H5 H H 0 5.966 -0.635 19.932 +UH1 H6 H6 H H 0 8.310 2.633 20.079 +UH1 H7 H7 H H 0 11.456 1.106 23.773 +UH1 H8 H8 H H 0 8.374 -0.663 23.691 +UH1 H9 H9 H H 0 9.090 0.562 24.393 +UH1 H10 H10 H H 0 5.975 2.080 16.995 +UH1 H11 H11 H H 0 5.177 0.108 17.878 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +UH1 N1 N(C[6a]C[6a]2)(CCO)(H) +UH1 C4 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|C<4>} +UH1 C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +UH1 C6 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|C<4>,1|H<1>} +UH1 C7 C(C[6a]C[6a]2)(N) +UH1 C8 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +UH1 C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|N<2>,2|H<1>} +UH1 C13 C[6a](C[6a]C[6a]N)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +UH1 N N(CC[6a]) +UH1 C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +UH1 C2 C[6a](C[6a]C[6a]H)2(CCHH){1|C<2>,1|C<3>,1|H<1>} +UH1 C1 C(C[6a]C[6a]2)(CNO)(H)2 +UH1 C C(CC[6a]HH)(NC[6a]H)(O) +UH1 O O(CCN) +UH1 C9 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(NCH){1|C<3>,1|H<1>} +UH1 N2 N[6a](C[6a]C[6a]H)2{1|C<3>,1|H<1>,1|N<3>} +UH1 C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +UH1 C11 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|N<3>} +UH1 H1 H(NC[6a]C) +UH1 H2 H(C[6a]C[6a]2) +UH1 H3 H(C[6a]C[6a]2) +UH1 H4 H(C[6a]C[6a]2) +UH1 H5 H(C[6a]C[6a]2) +UH1 H6 H(C[6a]C[6a]N[6a]) +UH1 H7 H(C[6a]C[6a]2) +UH1 H8 H(CC[6a]CH) +UH1 H9 H(CC[6a]CH) +UH1 H10 H(C[6a]C[6a]N[6a]) +UH1 H11 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -UH1 N2 C12 DOUBLE y 1.336 0.0101 1.336 0.0101 -UH1 C13 N2 SINGLE y 1.337 0.0100 1.337 0.0100 -UH1 C12 C11 SINGLE y 1.375 0.0134 1.375 0.0134 -UH1 C13 C9 DOUBLE y 1.391 0.0100 1.391 0.0100 -UH1 C10 C11 DOUBLE y 1.379 0.0107 1.379 0.0107 -UH1 C10 C9 SINGLE y 1.388 0.0100 1.388 0.0100 -UH1 N1 C9 SINGLE n 1.411 0.0131 1.411 0.0131 -UH1 C7 N TRIPLE n 1.149 0.0200 1.149 0.0200 -UH1 N1 C SINGLE n 1.351 0.0105 1.351 0.0105 -UH1 C O DOUBLE n 1.223 0.0100 1.223 0.0100 -UH1 C6 C7 SINGLE n 1.433 0.0140 1.433 0.0140 -UH1 C1 C SINGLE n 1.513 0.0100 1.513 0.0100 -UH1 C6 C8 DOUBLE y 1.389 0.0100 1.389 0.0100 -UH1 C8 C2 SINGLE y 1.393 0.0100 1.393 0.0100 -UH1 C5 C6 SINGLE y 1.384 0.0119 1.384 0.0119 -UH1 C2 C1 SINGLE n 1.510 0.0100 1.510 0.0100 -UH1 C3 C2 DOUBLE y 1.386 0.0100 1.386 0.0100 -UH1 C4 C5 DOUBLE y 1.377 0.0109 1.377 0.0109 -UH1 C4 C3 SINGLE y 1.383 0.0105 1.383 0.0105 -UH1 N1 H1 SINGLE n 1.016 0.0100 0.874 0.0200 -UH1 C4 H2 SINGLE n 1.082 0.0130 0.938 0.0101 -UH1 C5 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -UH1 C8 H4 SINGLE n 1.082 0.0130 0.944 0.0123 -UH1 C10 H5 SINGLE n 1.082 0.0130 0.942 0.0186 -UH1 C13 H6 SINGLE n 1.082 0.0130 0.953 0.0200 -UH1 C3 H7 SINGLE n 1.082 0.0130 0.944 0.0174 -UH1 C1 H8 SINGLE n 1.089 0.0100 0.977 0.0143 -UH1 C1 H9 SINGLE n 1.089 0.0100 0.977 0.0143 -UH1 C12 H10 SINGLE n 1.082 0.0130 0.942 0.0166 -UH1 C11 H11 SINGLE n 1.082 0.0130 0.941 0.0154 +UH1 N2 C12 DOUBLE y 1.336 0.0102 1.336 0.0102 +UH1 C13 N2 SINGLE y 1.336 0.0123 1.336 0.0123 +UH1 C12 C11 SINGLE y 1.374 0.0147 1.374 0.0147 +UH1 C13 C9 DOUBLE y 1.390 0.0100 1.390 0.0100 +UH1 C10 C11 DOUBLE y 1.377 0.0146 1.377 0.0146 +UH1 C10 C9 SINGLE y 1.387 0.0104 1.387 0.0104 +UH1 N1 C9 SINGLE n 1.415 0.0104 1.415 0.0104 +UH1 C7 N TRIPLE n 1.143 0.0104 1.143 0.0104 +UH1 N1 C SINGLE n 1.351 0.0100 1.351 0.0100 +UH1 C O DOUBLE n 1.223 0.0100 1.223 0.0100 +UH1 C6 C7 SINGLE n 1.440 0.0100 1.440 0.0100 +UH1 C1 C SINGLE n 1.518 0.0100 1.518 0.0100 +UH1 C6 C8 DOUBLE y 1.388 0.0100 1.388 0.0100 +UH1 C8 C2 SINGLE y 1.387 0.0100 1.387 0.0100 +UH1 C5 C6 SINGLE y 1.384 0.0100 1.384 0.0100 +UH1 C2 C1 SINGLE n 1.510 0.0100 1.510 0.0100 +UH1 C3 C2 DOUBLE y 1.387 0.0116 1.387 0.0116 +UH1 C4 C5 DOUBLE y 1.380 0.0112 1.380 0.0112 +UH1 C4 C3 SINGLE y 1.383 0.0130 1.383 0.0130 +UH1 N1 H1 SINGLE n 1.013 0.0120 0.879 0.0200 +UH1 C4 H2 SINGLE n 1.085 0.0150 0.938 0.0100 +UH1 C5 H3 SINGLE n 1.085 0.0150 0.943 0.0163 +UH1 C8 H4 SINGLE n 1.085 0.0150 0.945 0.0132 +UH1 C10 H5 SINGLE n 1.085 0.0150 0.942 0.0189 +UH1 C13 H6 SINGLE n 1.085 0.0150 0.950 0.0200 +UH1 C3 H7 SINGLE n 1.085 0.0150 0.944 0.0143 +UH1 C1 H8 SINGLE n 1.092 0.0100 0.980 0.0163 +UH1 C1 H9 SINGLE n 1.092 0.0100 0.980 0.0163 +UH1 C12 H10 SINGLE n 1.085 0.0150 0.942 0.0182 +UH1 C11 H11 SINGLE n 1.085 0.0150 0.942 0.0151 loop_ _chem_comp_angle.comp_id @@ -97,53 +132,53 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -UH1 C9 N1 C 125.639 2.46 -UH1 C9 N1 H1 115.849 1.71 -UH1 C N1 H1 118.512 3.00 -UH1 C5 C4 C3 120.184 1.50 -UH1 C5 C4 H2 119.907 1.50 -UH1 C3 C4 H2 119.907 1.50 -UH1 C6 C5 C4 119.272 1.50 -UH1 C6 C5 H3 120.604 1.50 -UH1 C4 C5 H3 120.124 1.50 -UH1 C7 C6 C8 119.493 1.50 -UH1 C7 C6 C5 119.953 1.50 -UH1 C8 C6 C5 120.554 1.50 -UH1 N C7 C6 177.968 1.50 -UH1 C6 C8 C2 121.281 1.50 -UH1 C6 C8 H4 119.781 1.50 -UH1 C2 C8 H4 118.938 1.50 -UH1 C11 C10 C9 118.769 1.50 -UH1 C11 C10 H5 120.588 1.50 -UH1 C9 C10 H5 120.643 1.50 -UH1 N2 C13 C9 123.346 1.50 -UH1 N2 C13 H6 118.293 1.50 -UH1 C9 C13 H6 118.361 1.50 -UH1 C2 C3 C4 120.580 1.50 -UH1 C2 C3 H7 119.612 1.50 -UH1 C4 C3 H7 119.807 1.50 -UH1 C8 C2 C1 120.540 1.50 -UH1 C8 C2 C3 118.131 1.50 -UH1 C1 C2 C3 121.329 1.50 -UH1 C C1 C2 112.097 1.50 -UH1 C C1 H8 109.174 1.50 -UH1 C C1 H9 109.174 1.50 -UH1 C2 C1 H8 109.288 1.50 -UH1 C2 C1 H9 109.288 1.50 -UH1 H8 C1 H9 108.049 1.50 -UH1 N1 C O 123.017 1.50 -UH1 N1 C C1 115.363 1.82 -UH1 O C C1 121.632 1.50 -UH1 C13 C9 C10 117.802 1.50 -UH1 C13 C9 N1 121.888 2.66 -UH1 C10 C9 N1 120.310 2.25 -UH1 C12 N2 C13 117.742 1.50 -UH1 N2 C12 C11 123.262 1.50 -UH1 N2 C12 H10 118.142 1.50 -UH1 C11 C12 H10 118.596 1.50 -UH1 C12 C11 C10 119.081 1.50 -UH1 C12 C11 H11 120.620 1.50 -UH1 C10 C11 H11 120.299 1.50 +UH1 C9 N1 C 126.212 3.00 +UH1 C9 N1 H1 116.174 3.00 +UH1 C N1 H1 117.614 3.00 +UH1 C5 C4 C3 120.268 1.50 +UH1 C5 C4 H2 119.866 1.50 +UH1 C3 C4 H2 119.866 1.50 +UH1 C6 C5 C4 119.159 1.50 +UH1 C6 C5 H3 120.635 1.50 +UH1 C4 C5 H3 120.206 1.50 +UH1 C7 C6 C8 119.448 1.50 +UH1 C7 C6 C5 119.924 1.50 +UH1 C8 C6 C5 120.628 1.50 +UH1 N C7 C6 180.000 3.00 +UH1 C6 C8 C2 121.129 1.50 +UH1 C6 C8 H4 119.919 1.50 +UH1 C2 C8 H4 118.952 1.50 +UH1 C11 C10 C9 118.913 1.50 +UH1 C11 C10 H5 120.536 1.50 +UH1 C9 C10 H5 120.551 1.50 +UH1 N2 C13 C9 123.425 1.50 +UH1 N2 C13 H6 118.268 1.50 +UH1 C9 C13 H6 118.306 1.50 +UH1 C2 C3 C4 120.719 1.50 +UH1 C2 C3 H7 119.541 1.50 +UH1 C4 C3 H7 119.740 1.50 +UH1 C8 C2 C1 120.598 1.50 +UH1 C8 C2 C3 118.098 1.50 +UH1 C1 C2 C3 121.304 1.50 +UH1 C C1 C2 112.562 1.50 +UH1 C C1 H8 109.047 1.50 +UH1 C C1 H9 109.047 1.50 +UH1 C2 C1 H8 109.234 1.50 +UH1 C2 C1 H9 109.234 1.50 +UH1 H8 C1 H9 107.963 1.50 +UH1 N1 C O 123.381 1.50 +UH1 N1 C C1 114.600 1.50 +UH1 O C C1 122.018 1.50 +UH1 C13 C9 C10 117.770 1.50 +UH1 C13 C9 N1 121.408 3.00 +UH1 C10 C9 N1 120.821 3.00 +UH1 C12 N2 C13 117.734 2.46 +UH1 N2 C12 C11 123.021 2.84 +UH1 N2 C12 H10 118.276 1.50 +UH1 C11 C12 H10 118.704 1.50 +UH1 C12 C11 C10 119.136 1.50 +UH1 C12 C11 H11 120.560 1.50 +UH1 C10 C11 H11 120.304 1.50 loop_ _chem_comp_tor.comp_id @@ -155,60 +190,77 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -UH1 sp2_sp2_7 O C N1 C9 0.000 5.0 2 -UH1 sp2_sp2_1 C13 C9 N1 C 180.000 5.0 2 -UH1 sp2_sp3_8 C8 C2 C1 C -90.000 10.0 6 -UH1 sp2_sp3_2 N1 C C1 C2 120.000 10.0 6 -UH1 const_sp2_sp2_9 C11 C12 N2 C13 0.000 5.0 2 -UH1 const_sp2_sp2_5 C10 C11 C12 N2 0.000 5.0 2 -UH1 const_17 C3 C4 C5 C6 0.000 10.0 2 -UH1 const_41 C2 C3 C4 C5 0.000 10.0 2 -UH1 const_22 C4 C5 C6 C7 180.000 10.0 2 -UH1 other_tor_1 N C7 C6 C8 90.000 10.0 1 -UH1 const_27 C7 C6 C8 C2 180.000 10.0 2 -UH1 const_31 C1 C2 C8 C6 180.000 10.0 2 -UH1 const_38 C11 C10 C9 N1 180.000 10.0 2 -UH1 const_sp2_sp2_1 C9 C10 C11 C12 0.000 5.0 2 -UH1 const_14 N2 C13 C9 N1 180.000 10.0 2 -UH1 const_11 C9 C13 N2 C12 0.000 10.0 2 -UH1 const_35 C1 C2 C3 C4 180.000 10.0 2 +UH1 sp2_sp2_1 O C N1 C9 0.000 5.0 2 +UH1 sp2_sp2_2 C13 C9 N1 C 180.000 5.0 2 +UH1 sp2_sp3_1 C8 C2 C1 C -90.000 20.0 6 +UH1 sp2_sp3_2 N1 C C1 C2 120.000 20.0 6 +UH1 const_0 C11 C12 N2 C13 0.000 0.0 1 +UH1 const_1 C10 C11 C12 N2 0.000 0.0 1 +UH1 const_2 C3 C4 C5 C6 0.000 0.0 1 +UH1 const_3 C2 C3 C4 C5 0.000 0.0 1 +UH1 const_4 C4 C5 C6 C7 180.000 0.0 1 +UH1 const_5 C7 C6 C8 C2 180.000 0.0 1 +UH1 const_6 C1 C2 C8 C6 180.000 0.0 1 +UH1 const_7 C11 C10 C9 N1 180.000 0.0 1 +UH1 const_8 C9 C10 C11 C12 0.000 0.0 1 +UH1 const_9 N2 C13 C9 N1 180.000 0.0 1 +UH1 const_10 C9 C13 N2 C12 0.000 0.0 1 +UH1 const_11 C1 C2 C3 C4 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -UH1 plan-1 C1 0.020 -UH1 plan-1 C2 0.020 -UH1 plan-1 C3 0.020 -UH1 plan-1 C4 0.020 -UH1 plan-1 C5 0.020 -UH1 plan-1 C6 0.020 -UH1 plan-1 C7 0.020 -UH1 plan-1 C8 0.020 -UH1 plan-1 H2 0.020 -UH1 plan-1 H3 0.020 -UH1 plan-1 H4 0.020 -UH1 plan-1 H7 0.020 +UH1 plan-1 C1 0.020 +UH1 plan-1 C2 0.020 +UH1 plan-1 C3 0.020 +UH1 plan-1 C4 0.020 +UH1 plan-1 C5 0.020 +UH1 plan-1 C6 0.020 +UH1 plan-1 C7 0.020 +UH1 plan-1 C8 0.020 +UH1 plan-1 H2 0.020 +UH1 plan-1 H3 0.020 +UH1 plan-1 H4 0.020 +UH1 plan-1 H7 0.020 UH1 plan-2 C10 0.020 UH1 plan-2 C11 0.020 UH1 plan-2 C12 0.020 UH1 plan-2 C13 0.020 -UH1 plan-2 C9 0.020 +UH1 plan-2 C9 0.020 UH1 plan-2 H10 0.020 UH1 plan-2 H11 0.020 -UH1 plan-2 H5 0.020 -UH1 plan-2 H6 0.020 -UH1 plan-2 N1 0.020 -UH1 plan-2 N2 0.020 -UH1 plan-3 C 0.020 -UH1 plan-3 C9 0.020 -UH1 plan-3 H1 0.020 -UH1 plan-3 N1 0.020 -UH1 plan-4 C 0.020 -UH1 plan-4 C1 0.020 -UH1 plan-4 N1 0.020 -UH1 plan-4 O 0.020 +UH1 plan-2 H5 0.020 +UH1 plan-2 H6 0.020 +UH1 plan-2 N1 0.020 +UH1 plan-2 N2 0.020 +UH1 plan-3 C 0.020 +UH1 plan-3 C9 0.020 +UH1 plan-3 H1 0.020 +UH1 plan-3 N1 0.020 +UH1 plan-4 C 0.020 +UH1 plan-4 C1 0.020 +UH1 plan-4 N1 0.020 +UH1 plan-4 O 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +UH1 ring-1 C4 YES +UH1 ring-1 C5 YES +UH1 ring-1 C6 YES +UH1 ring-1 C8 YES +UH1 ring-1 C3 YES +UH1 ring-1 C2 YES +UH1 ring-2 C10 YES +UH1 ring-2 C13 YES +UH1 ring-2 C9 YES +UH1 ring-2 N2 YES +UH1 ring-2 C12 YES +UH1 ring-2 C11 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -216,20 +268,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -UH1 SMILES ACDLabs 12.01 N(C(Cc1cc(ccc1)C#N)=O)c2cccnc2 -UH1 InChI InChI 1.03 InChI=1S/C14H11N3O/c15-9-12-4-1-3-11(7-12)8-14(18)17-13-5-2-6-16-10-13/h1-7,10H,8H2,(H,17,18) -UH1 InChIKey InChI 1.03 DSTLUTUEFNLBST-UHFFFAOYSA-N -UH1 SMILES_CANONICAL CACTVS 3.385 O=C(Cc1cccc(c1)C#N)Nc2cccnc2 -UH1 SMILES CACTVS 3.385 O=C(Cc1cccc(c1)C#N)Nc2cccnc2 -UH1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(cc(c1)C#N)CC(=O)Nc2cccnc2 -UH1 SMILES "OpenEye OEToolkits" 2.0.7 c1cc(cc(c1)C#N)CC(=O)Nc2cccnc2 +UH1 SMILES ACDLabs 12.01 "N(C(Cc1cc(ccc1)C#N)=O)c2cccnc2" +UH1 InChI InChI 1.03 "InChI=1S/C14H11N3O/c15-9-12-4-1-3-11(7-12)8-14(18)17-13-5-2-6-16-10-13/h1-7,10H,8H2,(H,17,18)" +UH1 InChIKey InChI 1.03 DSTLUTUEFNLBST-UHFFFAOYSA-N +UH1 SMILES_CANONICAL CACTVS 3.385 "O=C(Cc1cccc(c1)C#N)Nc2cccnc2" +UH1 SMILES CACTVS 3.385 "O=C(Cc1cccc(c1)C#N)Nc2cccnc2" +UH1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C#N)CC(=O)Nc2cccnc2" +UH1 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C#N)CC(=O)Nc2cccnc2" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -UH1 acedrg 243 "dictionary generator" -UH1 acedrg_database 11 "data source" -UH1 rdkit 2017.03.2 "Chemoinformatics tool" -UH1 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UH1 acedrg 326 "dictionary generator" +UH1 acedrg_database 12 "data source" +UH1 rdkit 2023.03.3 "Chemoinformatics tool" +UH1 servalcat 0.4.120 'optimization tool' diff --git a/u/UK4.cif b/u/UK4.cif index b4deac61b..ec8d4fbe9 100644 --- a/u/UK4.cif +++ b/u/UK4.cif @@ -13,168 +13,244 @@ data_comp_UK4 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -UK4 C29 C CH2 0 126.759 120.008 153.286 -UK4 C28 C CH2 0 125.997 118.955 154.100 -UK4 C27 C CH1 0 127.299 118.766 154.890 -UK4 C26 C CH2 0 128.037 117.427 154.800 -UK4 C20 C C 0 124.662 114.127 151.849 -UK4 C13 C CH2 0 130.666 118.266 153.263 -UK4 C11 C CH2 0 131.777 116.767 154.818 -UK4 C10 C CH2 0 132.937 115.809 154.996 -UK4 C14 C CR5 0 129.578 117.392 152.725 -UK4 C16 C CR56 0 128.418 116.124 151.420 -UK4 C17 C CR16 0 127.924 115.357 150.361 -UK4 C18 C CR16 0 126.714 114.723 150.520 -UK4 C19 C CR6 0 125.976 114.834 151.718 -UK4 C02 C CR6 0 134.400 118.098 159.176 -UK4 C03 C CR6 0 135.198 116.973 159.363 -UK4 C04 C CH2 0 136.616 116.947 158.862 -UK4 C06 C CR6 0 136.744 115.497 156.923 -UK4 C08 C CR6 0 135.498 115.784 154.990 -UK4 C09 C CH1 0 134.232 116.338 154.357 -UK4 C23 C CR16 0 126.461 115.593 152.778 -UK4 C24 C CR56 0 127.684 116.233 152.608 -UK4 C31 C CH2 0 133.039 118.470 153.667 -UK4 C32 C CH2 0 134.244 117.873 154.370 -UK4 C33 C CR16 0 136.474 115.146 154.238 -UK4 C34 C CR16 0 137.611 114.670 154.880 -UK4 C35 C CR16 0 137.759 114.837 156.229 -UK4 C36 C CR16 0 134.622 115.891 160.034 -UK4 C37 C CR16 0 133.325 115.932 160.484 -UK4 C38 C CR6 0 132.549 117.068 160.283 -UK4 C39 C CSP 0 131.189 117.108 160.758 -UK4 C41 C CR16 0 133.095 118.169 159.618 -UK4 F01 F F 0 134.913 119.175 158.534 -UK4 N07 N NRD6 0 135.646 115.956 156.318 -UK4 N12 N NT 0 131.904 117.539 153.575 -UK4 N15 N NRD5 0 129.596 116.857 151.520 -UK4 N25 N NT 0 128.422 117.047 153.436 -UK4 N40 N NSP 0 130.081 117.154 161.068 -UK4 O05 O O2 0 136.893 115.651 158.264 -UK4 O21 O O 0 124.634 112.906 151.611 -UK4 O22 O OC -1 123.672 114.800 152.190 -UK4 O30 O O2 0 127.956 119.797 154.084 -UK4 H1 H H 0 126.871 119.763 152.342 -UK4 H2 H H 0 126.385 120.912 153.374 -UK4 H3 H H 0 125.249 119.327 154.617 -UK4 H4 H H 0 125.706 118.186 153.567 -UK4 H5 H H 0 127.187 119.034 155.840 -UK4 H6 H H 0 127.466 116.725 155.172 -UK4 H7 H H 0 128.844 117.470 155.352 -UK4 H8 H H 0 130.350 118.726 154.086 -UK4 H9 H H 0 130.868 118.967 152.587 -UK4 H10 H H 0 130.948 116.258 154.806 -UK4 H11 H H 0 131.740 117.376 155.577 -UK4 H12 H H 0 133.077 115.659 155.943 -UK4 H13 H H 0 132.709 114.958 154.590 -UK4 H14 H H 0 128.410 115.279 149.560 -UK4 H15 H H 0 126.372 114.204 149.812 -UK4 H16 H H 0 137.230 117.100 159.608 -UK4 H17 H H 0 136.763 117.654 158.203 -UK4 H18 H H 0 134.223 116.056 153.408 -UK4 H19 H H 0 125.976 115.675 153.579 -UK4 H20 H H 0 133.298 118.741 152.770 -UK4 H21 H H 0 132.760 119.269 154.148 -UK4 H22 H H 0 135.052 118.187 153.936 -UK4 H23 H H 0 134.260 118.182 155.290 -UK4 H24 H H 0 136.365 115.035 153.308 -UK4 H25 H H 0 138.285 114.230 154.387 -UK4 H26 H H 0 138.527 114.516 156.669 -UK4 H27 H H 0 135.135 115.113 160.178 -UK4 H28 H H 0 132.964 115.187 160.931 -UK4 H29 H H 0 132.582 118.954 159.470 +UK4 C29 C1 C CH2 0 -3.688 3.509 0.284 +UK4 C28 C2 C CH2 0 -3.336 2.318 -0.625 +UK4 C27 C3 C CH1 0 -4.763 1.807 -0.324 +UK4 C26 C4 C CH2 0 -4.982 0.432 0.325 +UK4 C20 C5 C C 0 -8.629 -0.666 -3.817 +UK4 C13 C6 C CH2 0 -2.485 -1.594 0.350 +UK4 C11 C7 C CH2 0 -0.699 -0.164 1.320 +UK4 C10 C8 C CH2 0 0.368 -1.164 1.799 +UK4 C14 C9 C CR5 0 -3.646 -1.549 -0.594 +UK4 C16 C10 C CR56 0 -4.904 -2.152 -2.249 +UK4 C17 C11 C CR16 0 -5.471 -2.778 -3.356 +UK4 C18 C12 C CR16 0 -6.664 -2.285 -3.838 +UK4 C19 C13 C CR6 0 -7.310 -1.178 -3.247 +UK4 C02 C14 C CR6 0 7.309 2.129 0.449 +UK4 C03 C15 C CR6 0 6.356 2.006 1.437 +UK4 C04 C16 C CH2 0 5.166 1.112 1.232 +UK4 C06 C17 C CR6 0 4.668 -1.269 1.366 +UK4 C08 C18 C CR6 0 2.579 -2.129 1.008 +UK4 C09 C19 C CH1 0 1.119 -1.883 0.661 +UK4 C23 C20 C CR16 0 -6.736 -0.556 -2.142 +UK4 C24 C21 C CR56 0 -5.535 -1.057 -1.656 +UK4 C31 C22 C CH2 0 -0.542 -0.913 -1.047 +UK4 C32 C23 C CH2 0 0.933 -1.164 -0.688 +UK4 C33 C24 C CR16 0 3.052 -3.407 1.277 +UK4 C34 C25 C CR16 0 4.387 -3.589 1.595 +UK4 C35 C26 C CR16 0 5.223 -2.510 1.645 +UK4 C36 C27 C CR16 0 6.556 2.736 2.604 +UK4 C37 C28 C CR16 0 7.652 3.547 2.767 +UK4 C38 C29 C CR6 0 8.593 3.649 1.752 +UK4 C39 C30 C CSP 0 9.743 4.495 1.915 +UK4 C41 C31 C CR16 0 8.424 2.933 0.575 +UK4 F01 F1 F F 0 7.141 1.424 -0.705 +UK4 N07 N1 N N20 0 3.395 -1.052 1.060 +UK4 N12 N2 N N30 0 -1.434 -0.577 0.096 +UK4 N15 N3 N N20 0 -3.731 -2.432 -1.561 +UK4 N25 N4 N NH0 0 -4.711 -0.677 -0.596 +UK4 N40 N5 N NSP 0 10.657 5.169 2.044 +UK4 O05 O1 O O 0 5.580 -0.265 1.446 +UK4 O21 O2 O O 0 -9.135 -1.239 -4.817 +UK4 O22 O3 O OC -1 -9.193 0.322 -3.277 +UK4 O30 O4 O O2 0 -4.958 2.895 0.642 +UK4 H1 H1 H H 0 -3.067 3.606 1.045 +UK4 H2 H2 H H 0 -3.781 4.359 -0.213 +UK4 H3 H3 H H 0 -2.608 1.755 -0.287 +UK4 H4 H4 H H 0 -3.183 2.556 -1.569 +UK4 H5 H5 H H 0 -5.368 1.912 -1.114 +UK4 H6 H6 H H 0 -4.410 0.355 1.115 +UK4 H7 H7 H H 0 -5.912 0.369 0.628 +UK4 H8 H8 H H 0 -2.086 -2.490 0.306 +UK4 H9 H9 H H 0 -2.839 -1.481 1.257 +UK4 H10 H10 H H 0 -1.337 -0.018 2.043 +UK4 H11 H11 H H 0 -0.273 0.697 1.143 +UK4 H12 H12 H H 0 -0.061 -1.832 2.356 +UK4 H13 H13 H H 0 1.007 -0.691 2.354 +UK4 H14 H14 H H 0 -5.049 -3.525 -3.763 +UK4 H15 H15 H H 0 -7.055 -2.703 -4.585 +UK4 H16 H16 H H 0 4.456 1.349 1.865 +UK4 H17 H17 H H 0 4.814 1.221 0.324 +UK4 H18 H18 H H 0 0.702 -2.773 0.566 +UK4 H19 H19 H H 0 -7.153 0.185 -1.734 +UK4 H20 H20 H H 0 -0.586 -0.156 -1.657 +UK4 H21 H21 H H 0 -0.882 -1.691 -1.526 +UK4 H22 H22 H H 0 1.334 -1.707 -1.385 +UK4 H23 H23 H H 0 1.408 -0.318 -0.672 +UK4 H24 H24 H H 0 2.464 -4.149 1.239 +UK4 H25 H25 H H 0 4.720 -4.447 1.775 +UK4 H26 H26 H H 0 6.135 -2.613 1.860 +UK4 H27 H27 H H 0 5.920 2.673 3.299 +UK4 H28 H28 H H 0 7.761 4.031 3.569 +UK4 H29 H29 H H 0 9.058 2.989 -0.133 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +UK4 C29 C[4](C[4]C[4]HH)(O[4]C[4])(H)2{1|C<4>,1|H<1>} +UK4 C28 C[4](C[4]O[4]CH)(C[4]O[4]HH)(H)2 +UK4 C27 C[4](C[4]C[4]HH)(CN[5a]HH)(O[4]C[4])(H){2|H<1>} +UK4 C26 C(N[5a]C[5a,6a]C[5a])(C[4]C[4]O[4]H)(H)2 +UK4 C20 C(C[6a]C[6a]2)(O)2 +UK4 C13 C(C[5a]N[5a]2)(N[6]C[6]2)(H)2 +UK4 C11 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,3|H<1>} +UK4 C10 C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(H)2{1|C<3>,1|N<2>,2|C<4>,2|H<1>} +UK4 C14 C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CN[6]HH){2|C<3>} +UK4 C16 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,2|C<4>,2|H<1>} +UK4 C17 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|N<3>,3|C<3>} +UK4 C18 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>} +UK4 C19 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(COO){1|C<3>,1|H<1>,1|N<3>} +UK4 C02 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|C<2>,1|C<3>,1|H<1>} +UK4 C03 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CHHO){1|C<3>,2|H<1>} +UK4 C04 C(C[6a]C[6a]2)(OC[6a])(H)2 +UK4 C06 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(OC){1|C<3>,1|C<4>,1|H<1>} +UK4 C08 C[6a](C[6a]C[6a]H)(C[6]C[6]2H)(N[6a]C[6a]){1|C<3>,1|O<2>,2|C<4>,5|H<1>} +UK4 C09 C[6](C[6a]C[6a]N[6a])(C[6]C[6]HH)2(H){1|N<3>,2|C<3>,5|H<1>} +UK4 C23 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +UK4 C24 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>} +UK4 C31 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,3|H<1>} +UK4 C32 C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(H)2{1|C<3>,1|N<2>,2|C<4>,2|H<1>} +UK4 C33 C[6a](C[6a]N[6a]C[6])(C[6a]C[6a]H)(H){1|C<3>,2|C<4>,2|H<1>} +UK4 C34 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|N<2>,1|O<2>} +UK4 C35 C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|H<1>} +UK4 C36 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|F<1>} +UK4 C37 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +UK4 C38 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|F<1>,1|H<1>} +UK4 C39 C(C[6a]C[6a]2)(N) +UK4 C41 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<3>,1|C<4>,1|H<1>} +UK4 F01 F(C[6a]C[6a]2) +UK4 N07 N[6a](C[6a]C[6a]C[6])(C[6a]C[6a]O){1|C<3>,2|C<4>,3|H<1>} +UK4 N12 N[6](C[6]C[6]HH)2(CC[5a]HH){1|C<4>,4|H<1>} +UK4 N15 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<4>,1|H<1>,2|C<3>} +UK4 N25 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[4]HH){1|H<1>,2|C<3>} +UK4 N40 N(CC[6a]) +UK4 O05 O(C[6a]C[6a]N[6a])(CC[6a]HH) +UK4 O21 O(CC[6a]O) +UK4 O22 O(CC[6a]O) +UK4 O30 O[4](C[4]C[4]CH)(C[4]C[4]HH){2|H<1>} +UK4 H1 H(C[4]C[4]O[4]H) +UK4 H2 H(C[4]C[4]O[4]H) +UK4 H3 H(C[4]C[4]2H) +UK4 H4 H(C[4]C[4]2H) +UK4 H5 H(C[4]C[4]O[4]C) +UK4 H6 H(CN[5a]C[4]H) +UK4 H7 H(CN[5a]C[4]H) +UK4 H8 H(CC[5a]N[6]H) +UK4 H9 H(CC[5a]N[6]H) +UK4 H10 H(C[6]C[6]N[6]H) +UK4 H11 H(C[6]C[6]N[6]H) +UK4 H12 H(C[6]C[6]2H) +UK4 H13 H(C[6]C[6]2H) +UK4 H14 H(C[6a]C[5a,6a]C[6a]) +UK4 H15 H(C[6a]C[6a]2) +UK4 H16 H(CC[6a]HO) +UK4 H17 H(CC[6a]HO) +UK4 H18 H(C[6]C[6a]C[6]2) +UK4 H19 H(C[6a]C[5a,6a]C[6a]) +UK4 H20 H(C[6]C[6]N[6]H) +UK4 H21 H(C[6]C[6]N[6]H) +UK4 H22 H(C[6]C[6]2H) +UK4 H23 H(C[6]C[6]2H) +UK4 H24 H(C[6a]C[6a]2) +UK4 H25 H(C[6a]C[6a]2) +UK4 H26 H(C[6a]C[6a]2) +UK4 H27 H(C[6a]C[6a]2) +UK4 H28 H(C[6a]C[6a]2) +UK4 H29 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -UK4 C17 C18 DOUBLE y 1.370 0.0116 1.370 0.0116 +UK4 C17 C18 DOUBLE y 1.378 0.0122 1.378 0.0122 UK4 C16 C17 SINGLE y 1.393 0.0100 1.393 0.0100 -UK4 C18 C19 SINGLE y 1.409 0.0100 1.409 0.0100 -UK4 C16 N15 SINGLE y 1.390 0.0100 1.390 0.0100 -UK4 C14 N15 DOUBLE y 1.317 0.0100 1.317 0.0100 -UK4 C16 C24 DOUBLE y 1.397 0.0100 1.397 0.0100 -UK4 C20 O21 DOUBLE n 1.244 0.0200 1.244 0.0200 -UK4 C20 C19 SINGLE n 1.498 0.0200 1.498 0.0200 +UK4 C18 C19 SINGLE y 1.408 0.0100 1.408 0.0100 +UK4 C16 N15 SINGLE y 1.391 0.0100 1.391 0.0100 +UK4 C14 N15 DOUBLE y 1.312 0.0100 1.312 0.0100 +UK4 C16 C24 DOUBLE y 1.398 0.0100 1.398 0.0100 +UK4 C20 O21 DOUBLE n 1.255 0.0175 1.255 0.0175 +UK4 C20 C19 SINGLE n 1.509 0.0147 1.509 0.0147 UK4 C19 C23 DOUBLE y 1.389 0.0100 1.389 0.0100 -UK4 C20 O22 SINGLE n 1.244 0.0200 1.244 0.0200 -UK4 C13 C14 SINGLE n 1.493 0.0100 1.493 0.0100 -UK4 C14 N25 SINGLE y 1.389 0.0200 1.389 0.0200 -UK4 C23 C24 SINGLE y 1.388 0.0100 1.388 0.0100 -UK4 C24 N25 SINGLE y 1.375 0.0116 1.375 0.0116 -UK4 C13 N12 SINGLE n 1.464 0.0100 1.464 0.0100 -UK4 C11 N12 SINGLE n 1.464 0.0100 1.464 0.0100 -UK4 C11 C10 SINGLE n 1.513 0.0100 1.513 0.0100 -UK4 C31 N12 SINGLE n 1.464 0.0100 1.464 0.0100 -UK4 C26 N25 SINGLE n 1.464 0.0100 1.464 0.0100 -UK4 C10 C09 SINGLE n 1.533 0.0100 1.533 0.0100 -UK4 C29 O30 SINGLE n 1.451 0.0125 1.451 0.0125 -UK4 C29 C28 SINGLE n 1.539 0.0181 1.539 0.0181 -UK4 C09 C32 SINGLE n 1.533 0.0100 1.533 0.0100 -UK4 C08 C09 SINGLE n 1.518 0.0100 1.518 0.0100 -UK4 C27 O30 SINGLE n 1.462 0.0100 1.462 0.0100 -UK4 C31 C32 SINGLE n 1.513 0.0100 1.513 0.0100 -UK4 C27 C26 SINGLE n 1.524 0.0153 1.524 0.0153 -UK4 C28 C27 SINGLE n 1.536 0.0100 1.536 0.0100 -UK4 C08 C33 DOUBLE y 1.384 0.0100 1.384 0.0100 -UK4 C08 N07 SINGLE y 1.343 0.0100 1.343 0.0100 -UK4 C33 C34 SINGLE y 1.382 0.0139 1.382 0.0139 -UK4 C06 N07 DOUBLE y 1.329 0.0114 1.329 0.0114 -UK4 C34 C35 DOUBLE y 1.360 0.0134 1.360 0.0134 -UK4 C06 C35 SINGLE y 1.390 0.0126 1.390 0.0126 -UK4 C06 O05 SINGLE n 1.355 0.0100 1.355 0.0100 -UK4 C02 F01 SINGLE n 1.354 0.0100 1.354 0.0100 -UK4 C04 O05 SINGLE n 1.449 0.0117 1.449 0.0117 +UK4 C20 O22 SINGLE n 1.255 0.0175 1.255 0.0175 +UK4 C13 C14 SINGLE n 1.492 0.0100 1.492 0.0100 +UK4 C14 N25 SINGLE y 1.361 0.0140 1.361 0.0140 +UK4 C23 C24 SINGLE y 1.387 0.0100 1.387 0.0100 +UK4 C24 N25 SINGLE y 1.390 0.0100 1.390 0.0100 +UK4 C13 N12 SINGLE n 1.466 0.0100 1.466 0.0100 +UK4 C11 N12 SINGLE n 1.466 0.0100 1.466 0.0100 +UK4 C11 C10 SINGLE n 1.522 0.0139 1.522 0.0139 +UK4 C31 N12 SINGLE n 1.466 0.0100 1.466 0.0100 +UK4 C26 N25 SINGLE n 1.461 0.0100 1.461 0.0100 +UK4 C10 C09 SINGLE n 1.532 0.0100 1.532 0.0100 +UK4 C29 O30 SINGLE n 1.454 0.0100 1.454 0.0100 +UK4 C29 C28 SINGLE n 1.541 0.0189 1.541 0.0189 +UK4 C09 C32 SINGLE n 1.532 0.0100 1.532 0.0100 +UK4 C08 C09 SINGLE n 1.513 0.0100 1.513 0.0100 +UK4 C27 O30 SINGLE n 1.463 0.0100 1.463 0.0100 +UK4 C31 C32 SINGLE n 1.522 0.0139 1.522 0.0139 +UK4 C27 C26 SINGLE n 1.519 0.0166 1.519 0.0166 +UK4 C28 C27 SINGLE n 1.542 0.0114 1.542 0.0114 +UK4 C08 C33 DOUBLE y 1.386 0.0100 1.386 0.0100 +UK4 C08 N07 SINGLE y 1.349 0.0100 1.349 0.0100 +UK4 C33 C34 SINGLE y 1.385 0.0100 1.385 0.0100 +UK4 C06 N07 DOUBLE y 1.324 0.0105 1.324 0.0105 +UK4 C34 C35 DOUBLE y 1.366 0.0101 1.366 0.0101 +UK4 C06 C35 SINGLE y 1.389 0.0100 1.389 0.0100 +UK4 C06 O05 SINGLE n 1.353 0.0100 1.353 0.0100 +UK4 C02 F01 SINGLE n 1.363 0.0100 1.363 0.0100 +UK4 C04 O05 SINGLE n 1.450 0.0119 1.450 0.0119 UK4 C03 C04 SINGLE n 1.500 0.0100 1.500 0.0100 UK4 C02 C03 DOUBLE y 1.373 0.0167 1.373 0.0167 -UK4 C02 C41 SINGLE y 1.375 0.0112 1.375 0.0112 -UK4 C03 C36 SINGLE y 1.392 0.0100 1.392 0.0100 -UK4 C38 C41 DOUBLE y 1.389 0.0159 1.389 0.0159 -UK4 C36 C37 DOUBLE y 1.369 0.0100 1.369 0.0100 -UK4 C37 C38 SINGLE y 1.387 0.0100 1.387 0.0100 -UK4 C38 C39 SINGLE n 1.441 0.0104 1.441 0.0104 -UK4 C39 N40 TRIPLE n 1.149 0.0200 1.149 0.0200 -UK4 C29 H1 SINGLE n 1.089 0.0100 0.982 0.0200 -UK4 C29 H2 SINGLE n 1.089 0.0100 0.982 0.0200 -UK4 C28 H3 SINGLE n 1.089 0.0100 0.982 0.0177 -UK4 C28 H4 SINGLE n 1.089 0.0100 0.982 0.0177 -UK4 C27 H5 SINGLE n 1.089 0.0100 0.994 0.0200 -UK4 C26 H6 SINGLE n 1.089 0.0100 0.979 0.0150 -UK4 C26 H7 SINGLE n 1.089 0.0100 0.979 0.0150 -UK4 C13 H8 SINGLE n 1.089 0.0100 0.995 0.0100 -UK4 C13 H9 SINGLE n 1.089 0.0100 0.995 0.0100 -UK4 C11 H10 SINGLE n 1.089 0.0100 0.973 0.0129 -UK4 C11 H11 SINGLE n 1.089 0.0100 0.973 0.0129 -UK4 C10 H12 SINGLE n 1.089 0.0100 0.970 0.0100 -UK4 C10 H13 SINGLE n 1.089 0.0100 0.970 0.0100 -UK4 C17 H14 SINGLE n 1.082 0.0130 0.940 0.0191 -UK4 C18 H15 SINGLE n 1.082 0.0130 0.942 0.0147 -UK4 C04 H16 SINGLE n 1.089 0.0100 0.978 0.0133 -UK4 C04 H17 SINGLE n 1.089 0.0100 0.978 0.0133 -UK4 C09 H18 SINGLE n 1.089 0.0100 0.990 0.0169 -UK4 C23 H19 SINGLE n 1.082 0.0130 0.940 0.0104 -UK4 C31 H20 SINGLE n 1.089 0.0100 0.973 0.0129 -UK4 C31 H21 SINGLE n 1.089 0.0100 0.973 0.0129 -UK4 C32 H22 SINGLE n 1.089 0.0100 0.970 0.0100 -UK4 C32 H23 SINGLE n 1.089 0.0100 0.970 0.0100 -UK4 C33 H24 SINGLE n 1.082 0.0130 0.943 0.0133 -UK4 C34 H25 SINGLE n 1.082 0.0130 0.944 0.0165 -UK4 C35 H26 SINGLE n 1.082 0.0130 0.941 0.0101 -UK4 C36 H27 SINGLE n 1.082 0.0130 0.943 0.0173 -UK4 C37 H28 SINGLE n 1.082 0.0130 0.941 0.0168 -UK4 C41 H29 SINGLE n 1.082 0.0130 0.950 0.0152 +UK4 C02 C41 SINGLE y 1.381 0.0125 1.381 0.0125 +UK4 C03 C36 SINGLE y 1.387 0.0126 1.387 0.0126 +UK4 C38 C41 DOUBLE y 1.390 0.0100 1.390 0.0100 +UK4 C36 C37 DOUBLE y 1.372 0.0100 1.372 0.0100 +UK4 C37 C38 SINGLE y 1.389 0.0109 1.389 0.0109 +UK4 C38 C39 SINGLE n 1.437 0.0100 1.437 0.0100 +UK4 C39 N40 TRIPLE n 1.143 0.0104 1.143 0.0104 +UK4 C29 H1 SINGLE n 1.092 0.0100 0.986 0.0200 +UK4 C29 H2 SINGLE n 1.092 0.0100 0.986 0.0200 +UK4 C28 H3 SINGLE n 1.092 0.0100 0.986 0.0200 +UK4 C28 H4 SINGLE n 1.092 0.0100 0.986 0.0200 +UK4 C27 H5 SINGLE n 1.092 0.0100 0.998 0.0200 +UK4 C26 H6 SINGLE n 1.092 0.0100 0.980 0.0162 +UK4 C26 H7 SINGLE n 1.092 0.0100 0.980 0.0162 +UK4 C13 H8 SINGLE n 1.092 0.0100 0.979 0.0184 +UK4 C13 H9 SINGLE n 1.092 0.0100 0.979 0.0184 +UK4 C11 H10 SINGLE n 1.092 0.0100 0.973 0.0187 +UK4 C11 H11 SINGLE n 1.092 0.0100 0.973 0.0187 +UK4 C10 H12 SINGLE n 1.092 0.0100 0.970 0.0100 +UK4 C10 H13 SINGLE n 1.092 0.0100 0.970 0.0100 +UK4 C17 H14 SINGLE n 1.085 0.0150 0.950 0.0100 +UK4 C18 H15 SINGLE n 1.085 0.0150 0.942 0.0137 +UK4 C04 H16 SINGLE n 1.092 0.0100 0.980 0.0134 +UK4 C04 H17 SINGLE n 1.092 0.0100 0.980 0.0134 +UK4 C09 H18 SINGLE n 1.092 0.0100 0.986 0.0174 +UK4 C23 H19 SINGLE n 1.085 0.0150 0.944 0.0119 +UK4 C31 H20 SINGLE n 1.092 0.0100 0.973 0.0187 +UK4 C31 H21 SINGLE n 1.092 0.0100 0.973 0.0187 +UK4 C32 H22 SINGLE n 1.092 0.0100 0.970 0.0100 +UK4 C32 H23 SINGLE n 1.092 0.0100 0.970 0.0100 +UK4 C33 H24 SINGLE n 1.085 0.0150 0.947 0.0100 +UK4 C34 H25 SINGLE n 1.085 0.0150 0.938 0.0102 +UK4 C35 H26 SINGLE n 1.085 0.0150 0.943 0.0110 +UK4 C36 H27 SINGLE n 1.085 0.0150 0.944 0.0143 +UK4 C37 H28 SINGLE n 1.085 0.0150 0.943 0.0163 +UK4 C41 H29 SINGLE n 1.085 0.0150 0.952 0.0100 loop_ _chem_comp_angle.comp_id @@ -183,140 +259,140 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -UK4 O30 C29 C28 91.882 1.99 -UK4 O30 C29 H1 113.188 1.50 -UK4 O30 C29 H2 113.188 1.50 -UK4 C28 C29 H1 112.606 2.54 -UK4 C28 C29 H2 112.606 2.54 -UK4 H1 C29 H2 110.753 1.50 -UK4 C29 C28 C27 89.015 2.00 -UK4 C29 C28 H3 112.606 2.54 -UK4 C29 C28 H4 112.606 2.54 -UK4 C27 C28 H3 113.683 3.00 -UK4 C27 C28 H4 113.683 3.00 -UK4 H3 C28 H4 110.546 1.50 -UK4 O30 C27 C26 110.607 1.50 -UK4 O30 C27 C28 91.882 1.99 -UK4 O30 C27 H5 112.746 1.50 -UK4 C26 C27 C28 116.215 3.00 -UK4 C26 C27 H5 110.295 2.23 -UK4 C28 C27 H5 111.359 3.00 -UK4 N25 C26 C27 109.471 3.00 -UK4 N25 C26 H6 108.790 1.50 -UK4 N25 C26 H7 108.790 1.50 -UK4 C27 C26 H6 109.263 1.50 -UK4 C27 C26 H7 109.263 1.50 -UK4 H6 C26 H7 107.814 1.50 -UK4 O21 C20 C19 117.793 1.50 -UK4 O21 C20 O22 124.413 1.50 -UK4 C19 C20 O22 117.793 1.50 -UK4 C14 C13 N12 111.662 2.68 -UK4 C14 C13 H8 108.978 1.50 -UK4 C14 C13 H9 108.978 1.50 -UK4 N12 C13 H8 108.883 1.50 -UK4 N12 C13 H9 108.883 1.50 -UK4 H8 C13 H9 107.917 1.50 -UK4 N12 C11 C10 111.082 1.50 -UK4 N12 C11 H10 109.490 1.50 -UK4 N12 C11 H11 109.490 1.50 -UK4 C10 C11 H10 109.525 1.50 -UK4 C10 C11 H11 109.525 1.50 -UK4 H10 C11 H11 108.159 1.50 -UK4 C11 C10 C09 111.074 1.50 -UK4 C11 C10 H12 109.334 1.50 -UK4 C11 C10 H13 109.334 1.50 -UK4 C09 C10 H12 109.308 1.50 -UK4 C09 C10 H13 109.308 1.50 -UK4 H12 C10 H13 108.150 1.50 -UK4 N15 C14 C13 124.679 1.99 -UK4 N15 C14 N25 112.649 1.94 -UK4 C13 C14 N25 122.672 1.62 -UK4 C17 C16 N15 130.225 1.50 -UK4 C17 C16 C24 119.759 1.50 -UK4 N15 C16 C24 110.016 1.50 -UK4 C18 C17 C16 117.879 1.50 -UK4 C18 C17 H14 121.209 1.50 -UK4 C16 C17 H14 120.912 1.50 -UK4 C17 C18 C19 121.521 1.50 -UK4 C17 C18 H15 119.088 1.50 -UK4 C19 C18 H15 119.391 1.50 -UK4 C18 C19 C20 119.529 1.50 -UK4 C18 C19 C23 120.942 1.50 -UK4 C20 C19 C23 119.529 1.55 -UK4 F01 C02 C03 118.257 1.50 -UK4 F01 C02 C41 118.544 1.50 -UK4 C03 C02 C41 123.199 1.50 -UK4 C04 C03 C02 119.562 1.50 -UK4 C04 C03 C36 122.784 1.50 -UK4 C02 C03 C36 117.654 1.50 -UK4 O05 C04 C03 109.110 2.22 -UK4 O05 C04 H16 109.955 1.50 -UK4 O05 C04 H17 109.955 1.50 +UK4 O30 C29 C28 96.363 3.00 +UK4 O30 C29 H1 113.055 1.78 +UK4 O30 C29 H2 113.055 1.78 +UK4 C28 C29 H1 112.449 1.50 +UK4 C28 C29 H2 112.449 1.50 +UK4 H1 C29 H2 110.812 1.50 +UK4 C29 C28 C27 88.960 3.00 +UK4 C29 C28 H3 114.430 1.50 +UK4 C29 C28 H4 114.430 1.50 +UK4 C27 C28 H3 114.000 3.00 +UK4 C27 C28 H4 114.000 3.00 +UK4 H3 C28 H4 110.656 1.67 +UK4 O30 C27 C26 110.924 2.19 +UK4 O30 C27 C28 92.404 3.00 +UK4 O30 C27 H5 111.058 1.50 +UK4 C26 C27 C28 116.068 3.00 +UK4 C26 C27 H5 110.175 3.00 +UK4 C28 C27 H5 111.098 3.00 +UK4 N25 C26 C27 111.185 1.50 +UK4 N25 C26 H6 109.026 1.50 +UK4 N25 C26 H7 109.026 1.50 +UK4 C27 C26 H6 109.240 1.50 +UK4 C27 C26 H7 109.240 1.50 +UK4 H6 C26 H7 107.859 1.65 +UK4 O21 C20 C19 117.823 2.34 +UK4 O21 C20 O22 124.354 2.43 +UK4 C19 C20 O22 117.823 2.34 +UK4 C14 C13 N12 112.459 3.00 +UK4 C14 C13 H8 108.777 1.50 +UK4 C14 C13 H9 108.777 1.50 +UK4 N12 C13 H8 109.113 1.50 +UK4 N12 C13 H9 109.113 1.50 +UK4 H8 C13 H9 108.242 1.50 +UK4 N12 C11 C10 111.017 1.50 +UK4 N12 C11 H10 108.700 2.37 +UK4 N12 C11 H11 108.700 2.37 +UK4 C10 C11 H10 109.508 1.50 +UK4 C10 C11 H11 109.508 1.50 +UK4 H10 C11 H11 108.220 1.50 +UK4 C11 C10 C09 111.239 1.50 +UK4 C11 C10 H12 109.440 1.50 +UK4 C11 C10 H13 109.440 1.50 +UK4 C09 C10 H12 109.371 1.50 +UK4 C09 C10 H13 109.371 1.50 +UK4 H12 C10 H13 108.096 1.50 +UK4 N15 C14 C13 124.056 3.00 +UK4 N15 C14 N25 111.579 1.50 +UK4 C13 C14 N25 124.365 2.62 +UK4 C17 C16 N15 130.461 1.50 +UK4 C17 C16 C24 119.889 1.50 +UK4 N15 C16 C24 109.650 1.50 +UK4 C18 C17 C16 117.535 1.50 +UK4 C18 C17 H14 121.330 1.50 +UK4 C16 C17 H14 121.135 1.50 +UK4 C17 C18 C19 121.741 1.50 +UK4 C17 C18 H15 119.003 1.50 +UK4 C19 C18 H15 119.256 1.50 +UK4 C18 C19 C20 119.515 3.00 +UK4 C18 C19 C23 120.863 1.50 +UK4 C20 C19 C23 119.622 3.00 +UK4 F01 C02 C03 118.060 1.50 +UK4 F01 C02 C41 118.838 1.50 +UK4 C03 C02 C41 123.102 1.50 +UK4 C04 C03 C02 119.957 2.04 +UK4 C04 C03 C36 123.178 1.50 +UK4 C02 C03 C36 116.865 1.50 +UK4 O05 C04 C03 108.819 3.00 +UK4 O05 C04 H16 110.033 1.50 +UK4 O05 C04 H17 110.033 1.50 UK4 C03 C04 H16 110.085 1.50 UK4 C03 C04 H17 110.085 1.50 -UK4 H16 C04 H17 108.398 1.50 -UK4 N07 C06 C35 122.790 1.50 -UK4 N07 C06 O05 118.542 2.62 -UK4 C35 C06 O05 118.667 3.00 -UK4 C09 C08 C33 121.651 1.72 -UK4 C09 C08 N07 116.918 1.78 -UK4 C33 C08 N07 121.431 1.50 -UK4 C10 C09 C32 109.609 1.50 -UK4 C10 C09 C08 112.164 2.36 -UK4 C10 C09 H18 107.269 1.50 -UK4 C32 C09 C08 112.164 2.36 -UK4 C32 C09 H18 107.269 1.50 -UK4 C08 C09 H18 107.787 1.50 -UK4 C19 C23 C24 117.891 1.50 -UK4 C19 C23 H19 121.024 1.50 -UK4 C24 C23 H19 121.085 1.50 -UK4 C16 C24 C23 122.009 1.50 -UK4 C16 C24 N25 106.367 1.50 -UK4 C23 C24 N25 131.624 1.50 -UK4 N12 C31 C32 111.082 1.50 -UK4 N12 C31 H20 109.490 1.50 -UK4 N12 C31 H21 109.490 1.50 -UK4 C32 C31 H20 109.525 1.50 -UK4 C32 C31 H21 109.525 1.50 -UK4 H20 C31 H21 108.159 1.50 -UK4 C09 C32 C31 111.074 1.50 -UK4 C09 C32 H22 109.308 1.50 -UK4 C09 C32 H23 109.308 1.50 -UK4 C31 C32 H22 109.334 1.50 -UK4 C31 C32 H23 109.334 1.50 -UK4 H22 C32 H23 108.150 1.50 -UK4 C08 C33 C34 118.945 1.50 -UK4 C08 C33 H24 120.403 1.50 -UK4 C34 C33 H24 120.652 1.50 -UK4 C33 C34 C35 119.911 1.50 -UK4 C33 C34 H25 120.319 1.50 -UK4 C35 C34 H25 119.770 1.50 -UK4 C34 C35 C06 117.906 1.50 -UK4 C34 C35 H26 120.596 1.50 -UK4 C06 C35 H26 121.498 1.50 -UK4 C03 C36 C37 121.064 1.50 -UK4 C03 C36 H27 119.337 1.50 -UK4 C37 C36 H27 119.599 1.50 -UK4 C36 C37 C38 119.891 1.50 -UK4 C36 C37 H28 119.792 1.50 -UK4 C38 C37 H28 120.317 1.50 -UK4 C41 C38 C37 119.475 1.50 -UK4 C41 C38 C39 120.340 1.56 -UK4 C37 C38 C39 120.185 1.50 -UK4 C38 C39 N40 177.968 1.50 -UK4 C02 C41 C38 118.717 1.50 -UK4 C02 C41 H29 120.312 1.50 -UK4 C38 C41 H29 120.972 1.50 -UK4 C08 N07 C06 119.016 1.58 -UK4 C13 N12 C11 110.398 1.50 -UK4 C13 N12 C31 110.398 1.50 -UK4 C11 N12 C31 109.128 1.50 -UK4 C16 N15 C14 105.084 1.50 -UK4 C14 N25 C24 107.594 1.50 -UK4 C14 N25 C26 124.795 3.00 -UK4 C24 N25 C26 124.975 2.43 -UK4 C06 O05 C04 117.414 1.50 -UK4 C29 O30 C27 91.564 1.50 +UK4 H16 C04 H17 108.452 1.50 +UK4 N07 C06 C35 126.128 1.50 +UK4 N07 C06 O05 117.142 3.00 +UK4 C35 C06 O05 116.729 3.00 +UK4 C09 C08 C33 121.743 1.67 +UK4 C09 C08 N07 116.473 2.11 +UK4 C33 C08 N07 121.785 1.50 +UK4 C10 C09 C32 109.305 1.50 +UK4 C10 C09 C08 111.824 3.00 +UK4 C10 C09 H18 107.716 1.50 +UK4 C32 C09 C08 111.824 3.00 +UK4 C32 C09 H18 107.716 1.50 +UK4 C08 C09 H18 106.681 1.50 +UK4 C19 C23 C24 117.963 1.50 +UK4 C19 C23 H19 120.950 1.50 +UK4 C24 C23 H19 121.087 1.50 +UK4 C16 C24 C23 122.008 1.50 +UK4 C16 C24 N25 106.023 1.50 +UK4 C23 C24 N25 131.969 2.15 +UK4 N12 C31 C32 111.017 1.50 +UK4 N12 C31 H20 108.700 2.37 +UK4 N12 C31 H21 108.700 2.37 +UK4 C32 C31 H20 109.508 1.50 +UK4 C32 C31 H21 109.508 1.50 +UK4 H20 C31 H21 108.220 1.50 +UK4 C09 C32 C31 111.239 1.50 +UK4 C09 C32 H22 109.371 1.50 +UK4 C09 C32 H23 109.371 1.50 +UK4 C31 C32 H22 109.440 1.50 +UK4 C31 C32 H23 109.440 1.50 +UK4 H22 C32 H23 108.096 1.50 +UK4 C08 C33 C34 119.089 1.50 +UK4 C08 C33 H24 120.193 1.50 +UK4 C34 C33 H24 120.719 1.50 +UK4 C33 C34 C35 119.605 1.50 +UK4 C33 C34 H25 120.462 1.50 +UK4 C35 C34 H25 119.933 1.50 +UK4 C34 C35 C06 117.133 1.50 +UK4 C34 C35 H26 120.943 1.50 +UK4 C06 C35 H26 121.924 1.50 +UK4 C03 C36 C37 120.999 1.50 +UK4 C03 C36 H27 119.362 1.50 +UK4 C37 C36 H27 119.639 1.50 +UK4 C36 C37 C38 119.794 1.50 +UK4 C36 C37 H28 119.865 1.50 +UK4 C38 C37 H28 120.342 1.50 +UK4 C41 C38 C37 120.400 1.50 +UK4 C41 C38 C39 119.582 1.50 +UK4 C37 C38 C39 120.013 1.50 +UK4 C38 C39 N40 180.000 3.00 +UK4 C02 C41 C38 118.846 1.50 +UK4 C02 C41 H29 120.106 1.50 +UK4 C38 C41 H29 121.047 1.50 +UK4 C08 N07 C06 116.260 1.50 +UK4 C13 N12 C11 110.461 1.79 +UK4 C13 N12 C31 110.461 1.79 +UK4 C11 N12 C31 109.264 1.69 +UK4 C16 N15 C14 105.890 1.50 +UK4 C14 N25 C24 106.858 1.50 +UK4 C14 N25 C26 127.229 1.81 +UK4 C24 N25 C26 125.913 3.00 +UK4 C06 O05 C04 117.412 1.50 +UK4 C29 O30 C27 91.750 1.50 loop_ _chem_comp_tor.comp_id @@ -328,48 +404,47 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -UK4 sp3_sp3_70 C27 C28 C29 O30 180.000 10.0 3 -UK4 sp3_sp3_40 C28 C29 O30 C27 60.000 10.0 3 -UK4 const_53 C16 C17 C18 C19 0.000 10.0 2 -UK4 const_58 C17 C18 C19 C20 180.000 10.0 2 -UK4 const_63 C20 C19 C23 C24 180.000 10.0 2 -UK4 const_sp2_sp2_4 F01 C02 C03 C04 0.000 5.0 2 -UK4 const_79 F01 C02 C41 C38 180.000 10.0 2 -UK4 sp2_sp3_20 C02 C03 C04 O05 -90.000 10.0 6 -UK4 const_sp2_sp2_7 C04 C03 C36 C37 180.000 5.0 2 -UK4 sp3_sp3_88 C03 C04 O05 C06 180.000 10.0 3 -UK4 const_75 O05 C06 C35 C34 180.000 10.0 2 -UK4 const_22 O05 C06 N07 C08 180.000 10.0 2 -UK4 sp2_sp2_5 N07 C06 O05 C04 180.000 5.0 2 -UK4 sp2_sp3_14 C33 C08 C09 C10 -90.000 10.0 6 -UK4 const_27 C09 C08 C33 C34 180.000 10.0 2 -UK4 const_24 C09 C08 N07 C06 180.000 10.0 2 -UK4 sp3_sp3_22 C10 C09 C32 C31 -60.000 10.0 3 -UK4 const_65 C19 C23 C24 C16 0.000 10.0 2 -UK4 sp3_sp3_49 C26 C27 C28 C29 -60.000 10.0 3 -UK4 const_46 C16 C24 N25 C26 180.000 10.0 2 -UK4 sp3_sp3_13 N12 C31 C32 C09 60.000 10.0 3 -UK4 sp3_sp3_8 C32 C31 N12 C13 60.000 10.0 3 -UK4 const_29 C08 C33 C34 C35 0.000 10.0 2 -UK4 const_33 C33 C34 C35 C06 0.000 10.0 2 -UK4 const_sp2_sp2_9 C03 C36 C37 C38 0.000 5.0 2 -UK4 const_14 C36 C37 C38 C39 180.000 10.0 2 -UK4 other_tor_1 N40 C39 C38 C41 90.000 10.0 1 -UK4 const_19 C39 C38 C41 C02 180.000 10.0 2 -UK4 sp3_sp3_79 N25 C26 C27 O30 180.000 10.0 3 -UK4 sp3_sp3_44 C26 C27 O30 C29 180.000 10.0 3 -UK4 sp2_sp3_8 C14 N25 C26 C27 -90.000 10.0 6 -UK4 sp2_sp2_1 C18 C19 C20 O21 180.000 5.0 2 -UK4 sp3_sp3_56 C14 C13 N12 C11 -60.000 10.0 3 -UK4 sp2_sp3_2 N15 C14 C13 N12 -90.000 10.0 6 -UK4 sp3_sp3_2 C10 C11 N12 C13 180.000 10.0 3 -UK4 sp3_sp3_61 C09 C10 C11 N12 180.000 10.0 3 -UK4 sp3_sp3_31 C32 C09 C10 C11 60.000 10.0 3 -UK4 const_38 C13 C14 N15 C16 180.000 10.0 2 -UK4 const_72 C13 C14 N25 C26 0.000 10.0 2 -UK4 const_51 N15 C16 C17 C18 180.000 10.0 2 -UK4 const_41 C17 C16 C24 C23 0.000 10.0 2 -UK4 const_40 C17 C16 N15 C14 180.000 10.0 2 +UK4 sp3_sp3_1 C27 C28 C29 O30 180.000 10.0 3 +UK4 sp3_sp3_2 C28 C29 O30 C27 60.000 10.0 3 +UK4 const_0 C16 C17 C18 C19 0.000 0.0 1 +UK4 const_1 C17 C18 C19 C20 180.000 0.0 1 +UK4 const_2 C20 C19 C23 C24 180.000 0.0 1 +UK4 const_3 F01 C02 C03 C04 0.000 0.0 1 +UK4 const_4 F01 C02 C41 C38 180.000 0.0 1 +UK4 sp2_sp3_1 C02 C03 C04 O05 -90.000 20.0 6 +UK4 const_5 C04 C03 C36 C37 180.000 0.0 1 +UK4 sp2_sp3_2 C03 C04 O05 C06 180.000 20.0 3 +UK4 const_6 O05 C06 C35 C34 180.000 0.0 1 +UK4 const_7 O05 C06 N07 C08 180.000 0.0 1 +UK4 sp2_sp2_1 N07 C06 O05 C04 180.000 5.0 2 +UK4 sp2_sp3_3 C33 C08 C09 C10 -90.000 20.0 6 +UK4 const_8 C09 C08 C33 C34 180.000 0.0 1 +UK4 const_9 C09 C08 N07 C06 180.000 0.0 1 +UK4 sp3_sp3_3 C10 C09 C32 C31 -60.000 10.0 3 +UK4 const_10 C19 C23 C24 C16 0.000 0.0 1 +UK4 sp3_sp3_4 C26 C27 C28 C29 -60.000 10.0 3 +UK4 const_11 C16 C24 N25 C26 180.000 0.0 1 +UK4 sp3_sp3_5 N12 C31 C32 C09 60.000 10.0 3 +UK4 sp3_sp3_6 C32 C31 N12 C13 60.000 10.0 3 +UK4 const_12 C08 C33 C34 C35 0.000 0.0 1 +UK4 const_13 C33 C34 C35 C06 0.000 0.0 1 +UK4 const_14 C03 C36 C37 C38 0.000 0.0 1 +UK4 const_15 C36 C37 C38 C39 180.000 0.0 1 +UK4 const_16 C39 C38 C41 C02 180.000 0.0 1 +UK4 sp3_sp3_7 N25 C26 C27 O30 180.000 10.0 3 +UK4 sp3_sp3_8 C26 C27 O30 C29 180.000 10.0 3 +UK4 sp2_sp3_4 C14 N25 C26 C27 -90.000 20.0 6 +UK4 sp2_sp2_2 C18 C19 C20 O21 180.000 5.0 2 +UK4 sp3_sp3_9 C14 C13 N12 C11 -60.000 10.0 3 +UK4 sp2_sp3_5 N15 C14 C13 N12 -90.000 20.0 6 +UK4 sp3_sp3_10 C10 C11 N12 C13 180.000 10.0 3 +UK4 sp3_sp3_11 C09 C10 C11 N12 180.000 10.0 3 +UK4 sp3_sp3_12 C32 C09 C10 C11 60.000 10.0 3 +UK4 const_17 C13 C14 N15 C16 180.000 0.0 1 +UK4 const_18 C13 C14 N25 C26 0.000 0.0 1 +UK4 const_19 N15 C16 C17 C18 180.000 0.0 1 +UK4 const_20 C17 C16 C24 C23 0.000 0.0 1 +UK4 const_21 C17 C16 N15 C14 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -388,8 +463,6 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -UK4 plan-1 C13 0.020 -UK4 plan-1 C14 0.020 UK4 plan-1 C16 0.020 UK4 plan-1 C17 0.020 UK4 plan-1 C18 0.020 @@ -397,7 +470,6 @@ UK4 plan-1 C19 0.020 UK4 plan-1 C20 0.020 UK4 plan-1 C23 0.020 UK4 plan-1 C24 0.020 -UK4 plan-1 C26 0.020 UK4 plan-1 H14 0.020 UK4 plan-1 H15 0.020 UK4 plan-1 H19 0.020 @@ -426,10 +498,58 @@ UK4 plan-3 H25 0.020 UK4 plan-3 H26 0.020 UK4 plan-3 N07 0.020 UK4 plan-3 O05 0.020 -UK4 plan-4 C19 0.020 -UK4 plan-4 C20 0.020 -UK4 plan-4 O21 0.020 -UK4 plan-4 O22 0.020 +UK4 plan-4 C13 0.020 +UK4 plan-4 C14 0.020 +UK4 plan-4 C16 0.020 +UK4 plan-4 C17 0.020 +UK4 plan-4 C23 0.020 +UK4 plan-4 C24 0.020 +UK4 plan-4 C26 0.020 +UK4 plan-4 N15 0.020 +UK4 plan-4 N25 0.020 +UK4 plan-5 C19 0.020 +UK4 plan-5 C20 0.020 +UK4 plan-5 O21 0.020 +UK4 plan-5 O22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +UK4 ring-1 C29 NO +UK4 ring-1 C28 NO +UK4 ring-1 C27 NO +UK4 ring-1 O30 NO +UK4 ring-2 C16 YES +UK4 ring-2 C17 YES +UK4 ring-2 C18 YES +UK4 ring-2 C19 YES +UK4 ring-2 C23 YES +UK4 ring-2 C24 YES +UK4 ring-3 C02 YES +UK4 ring-3 C03 YES +UK4 ring-3 C36 YES +UK4 ring-3 C37 YES +UK4 ring-3 C38 YES +UK4 ring-3 C41 YES +UK4 ring-4 C06 YES +UK4 ring-4 C08 YES +UK4 ring-4 C33 YES +UK4 ring-4 C34 YES +UK4 ring-4 C35 YES +UK4 ring-4 N07 YES +UK4 ring-5 C11 NO +UK4 ring-5 C10 NO +UK4 ring-5 C09 NO +UK4 ring-5 C31 NO +UK4 ring-5 C32 NO +UK4 ring-5 N12 NO +UK4 ring-6 C14 YES +UK4 ring-6 C16 YES +UK4 ring-6 C24 YES +UK4 ring-6 N15 YES +UK4 ring-6 N25 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -437,20 +557,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -UK4 SMILES ACDLabs 12.01 C1OC(C1)Cn6c(CN4CCC(c3cccc(OCc2c(cc(cc2)C#N)F)n3)CC4)nc5c6cc(C(O)=O)cc5 -UK4 InChI InChI 1.03 InChI=1S/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)/t24-/m0/s1 -UK4 InChIKey InChI 1.03 HYBAKUMPISVZQP-DEOSSOPVSA-N -UK4 SMILES_CANONICAL CACTVS 3.385 OC(=O)c1ccc2nc(CN3CCC(CC3)c4cccc(OCc5ccc(cc5F)C#N)n4)n(C[C@@H]6CCO6)c2c1 -UK4 SMILES CACTVS 3.385 OC(=O)c1ccc2nc(CN3CCC(CC3)c4cccc(OCc5ccc(cc5F)C#N)n4)n(C[CH]6CCO6)c2c1 -UK4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(nc(c1)OCc2ccc(cc2F)C#N)C3CCN(CC3)Cc4nc5ccc(cc5n4C[C@@H]6CCO6)C(=O)O -UK4 SMILES "OpenEye OEToolkits" 2.0.7 c1cc(nc(c1)OCc2ccc(cc2F)C#N)C3CCN(CC3)Cc4nc5ccc(cc5n4CC6CCO6)C(=O)O +UK4 SMILES ACDLabs 12.01 "C1OC(C1)Cn6c(CN4CCC(c3cccc(OCc2c(cc(cc2)C#N)F)n3)CC4)nc5c6cc(C(O)=O)cc5" +UK4 InChI InChI 1.03 "InChI=1S/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)/t24-/m0/s1" +UK4 InChIKey InChI 1.03 HYBAKUMPISVZQP-DEOSSOPVSA-N +UK4 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc2nc(CN3CCC(CC3)c4cccc(OCc5ccc(cc5F)C#N)n4)n(C[C@@H]6CCO6)c2c1" +UK4 SMILES CACTVS 3.385 "OC(=O)c1ccc2nc(CN3CCC(CC3)c4cccc(OCc5ccc(cc5F)C#N)n4)n(C[CH]6CCO6)c2c1" +UK4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(nc(c1)OCc2ccc(cc2F)C#N)C3CCN(CC3)Cc4nc5ccc(cc5n4C[C@@H]6CCO6)C(=O)O" +UK4 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(nc(c1)OCc2ccc(cc2F)C#N)C3CCN(CC3)Cc4nc5ccc(cc5n4CC6CCO6)C(=O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -UK4 acedrg 243 "dictionary generator" -UK4 acedrg_database 11 "data source" -UK4 rdkit 2017.03.2 "Chemoinformatics tool" -UK4 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UK4 acedrg 326 "dictionary generator" +UK4 acedrg_database 12 "data source" +UK4 rdkit 2023.03.3 "Chemoinformatics tool" +UK4 servalcat 0.4.120 'optimization tool' diff --git a/u/UKW.cif b/u/UKW.cif index 6a6e2932c..150adc333 100644 --- a/u/UKW.cif +++ b/u/UKW.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,91 +7,129 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -UKW UKW 4-ethynyl-N-[(1S,2R)-2-hydroxy-1-(oxocarbamoyl)propyl]benzamide NON-POLYMER 31 19 . -# +UKW UKW "4-ethynyl-N-[(1S,2R)-2-hydroxy-1-(oxocarbamoyl)propyl]benzamide" NON-POLYMER 31 19 . + data_comp_UKW -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -UKW O01 O O 0 29.716 2.109 -7.370 -UKW C02 C C 0 30.386 2.338 -8.375 -UKW N03 N N 0 30.015 1.917 -9.546 -UKW O04 O O 0 28.944 1.243 -9.744 -UKW C05 C CH1 0 31.678 3.135 -8.242 -UKW N06 N NH1 0 32.796 2.431 -8.862 -UKW C07 C C 0 33.976 2.225 -8.253 -UKW O08 O O 0 34.204 2.556 -7.089 -UKW C09 C CR6 0 35.058 1.585 -9.077 -UKW C10 C CR16 0 35.642 0.391 -8.676 -UKW C11 C CR16 0 36.645 -0.195 -9.436 -UKW C12 C CR6 0 37.087 0.407 -10.619 -UKW C13 C CR16 0 36.494 1.611 -11.012 -UKW C14 C CR16 0 35.495 2.190 -10.248 -UKW C15 C CSP 0 38.128 -0.197 -11.412 -UKW C16 C CSP 0 39.004 -0.663 -12.045 -UKW C25 C CH1 0 31.496 4.544 -8.844 -UKW C26 C CH3 0 32.611 5.481 -8.436 -UKW O27 O OH1 0 31.455 4.453 -10.269 -UKW H05 H H 0 31.860 3.241 -7.276 -UKW HN06 H H 0 32.689 2.136 -9.676 -UKW H10 H H 0 35.356 -0.027 -7.883 -UKW H11 H H 0 37.030 -1.006 -9.153 -UKW H13 H H 0 36.776 2.034 -11.805 -UKW H14 H H 0 35.107 3.000 -10.528 -UKW H16 H H 0 39.724 -1.015 -12.537 -UKW H25 H H 0 30.638 4.914 -8.523 -UKW H26 H H 0 32.405 6.384 -8.736 -UKW H26A H H 0 33.447 5.188 -8.841 -UKW H26B H H 0 32.703 5.476 -7.466 -UKW HO27 H H 0 31.190 5.191 -10.594 +UKW O01 O01 O O 0 29.907 2.260 -7.266 +UKW C02 C02 C C 0 30.566 2.418 -8.263 +UKW N03 N03 N N20 0 30.258 1.812 -9.406 +UKW O04 O04 O O 0 29.243 1.043 -9.452 +UKW C05 C05 C CH1 0 31.776 3.338 -8.192 +UKW N06 N06 N NH1 0 32.902 2.730 -8.897 +UKW C07 C07 C C 0 33.718 1.775 -8.388 +UKW O08 O08 O O 0 33.498 1.274 -7.278 +UKW C09 C09 C CR6 0 34.944 1.359 -9.178 +UKW C10 C10 C CR16 0 35.623 0.218 -8.762 +UKW C11 C11 C CR16 0 36.742 -0.233 -9.429 +UKW C12 C12 C CR6 0 37.222 0.436 -10.548 +UKW C13 C13 C CR16 0 36.545 1.572 -10.976 +UKW C14 C14 C CR16 0 35.422 2.019 -10.307 +UKW C15 C15 C CSP 0 38.393 -0.036 -11.248 +UKW C16 C16 C CSP 0 39.346 -0.419 -11.819 +UKW C25 C25 C CH1 0 31.385 4.748 -8.698 +UKW C26 C26 C CH3 0 32.355 5.846 -8.317 +UKW O27 O27 O OH1 0 31.233 4.685 -10.117 +UKW H05 H05 H H 0 32.026 3.423 -7.235 +UKW HN06 HN06 H H 0 32.996 2.981 -9.727 +UKW H10 H10 H H 0 35.322 -0.257 -8.007 +UKW H11 H11 H H 0 37.186 -1.006 -9.121 +UKW H13 H13 H H 0 36.854 2.041 -11.733 +UKW H14 H14 H H 0 34.991 2.794 -10.617 +UKW H16 H16 H H 0 40.110 -0.726 -12.277 +UKW H25 H25 H H 0 30.511 4.973 -8.295 +UKW H26 H26 H H 0 32.048 6.690 -8.688 +UKW H26A H26A H H 0 33.238 5.642 -8.671 +UKW H26B H26B H H 0 32.403 5.918 -7.349 +UKW HO27 HO27 H H 0 30.834 5.390 -10.427 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +UKW O01 O(CCN) +UKW C02 C(CCHN)(NO)(O) +UKW N03 N(CCO)(O) +UKW O04 O(NC) +UKW C05 C(CCHO)(CNO)(NCH)(H) +UKW N06 N(CC[6a]O)(CCCH)(H) +UKW C07 C(C[6a]C[6a]2)(NCH)(O) +UKW O08 O(CC[6a]N) +UKW C09 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +UKW C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +UKW C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +UKW C12 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +UKW C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +UKW C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +UKW C15 C(C[6a]C[6a]2)(CH) +UKW C16 C(CC[6a])(H) +UKW C25 C(CCHN)(CH3)(OH)(H) +UKW C26 C(CCHO)(H)3 +UKW O27 O(CCCH)(H) +UKW H05 H(CCCN) +UKW HN06 H(NCC) +UKW H10 H(C[6a]C[6a]2) +UKW H11 H(C[6a]C[6a]2) +UKW H13 H(C[6a]C[6a]2) +UKW H14 H(C[6a]C[6a]2) +UKW H16 H(CC) +UKW H25 H(CCCO) +UKW H26 H(CCHH) +UKW H26A H(CCHH) +UKW H26B H(CCHH) +UKW HO27 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -UKW O01 C02 DOUBLE n 1.225 0.0199 1.225 0.0199 -UKW C02 N03 SINGLE n 1.288 0.0200 1.288 0.0200 -UKW C02 C05 SINGLE n 1.520 0.0102 1.520 0.0102 -UKW N03 O04 DOUBLE n 1.276 0.0200 1.276 0.0200 -UKW C05 N06 SINGLE n 1.454 0.0100 1.454 0.0100 -UKW C05 C25 SINGLE n 1.541 0.0100 1.541 0.0100 -UKW N06 C07 SINGLE n 1.337 0.0101 1.337 0.0101 -UKW C07 C09 SINGLE n 1.502 0.0100 1.502 0.0100 -UKW C07 O08 DOUBLE n 1.230 0.0114 1.230 0.0114 -UKW C09 C14 DOUBLE y 1.385 0.0100 1.385 0.0100 -UKW C09 C10 SINGLE y 1.385 0.0100 1.385 0.0100 -UKW C10 C11 DOUBLE y 1.383 0.0120 1.383 0.0120 -UKW C11 C12 SINGLE y 1.396 0.0100 1.396 0.0100 -UKW C12 C15 SINGLE n 1.441 0.0159 1.441 0.0159 -UKW C12 C13 DOUBLE y 1.396 0.0100 1.396 0.0100 -UKW C13 C14 SINGLE y 1.381 0.0100 1.381 0.0100 -UKW C15 C16 TRIPLE n 1.177 0.0147 1.177 0.0147 -UKW C25 O27 SINGLE n 1.428 0.0100 1.428 0.0100 -UKW C25 C26 SINGLE n 1.513 0.0100 1.513 0.0100 -UKW C05 H05 SINGLE n 1.089 0.0100 0.989 0.0198 -UKW N06 HN06 SINGLE n 1.016 0.0100 0.872 0.0200 -UKW C10 H10 SINGLE n 1.082 0.0130 0.941 0.0168 -UKW C11 H11 SINGLE n 1.082 0.0130 0.941 0.0168 -UKW C13 H13 SINGLE n 1.082 0.0130 0.941 0.0168 -UKW C14 H14 SINGLE n 1.082 0.0130 0.941 0.0168 -UKW C16 H16 SINGLE n 1.048 0.0100 0.940 0.0200 -UKW C25 H25 SINGLE n 1.089 0.0100 0.987 0.0200 -UKW C26 H26 SINGLE n 1.089 0.0100 0.974 0.0145 -UKW C26 H26A SINGLE n 1.089 0.0100 0.974 0.0145 -UKW C26 H26B SINGLE n 1.089 0.0100 0.974 0.0145 -UKW O27 HO27 SINGLE n 0.970 0.0120 0.848 0.0200 +UKW O01 C02 DOUBLE n 1.203 0.0145 1.203 0.0145 +UKW C02 N03 SINGLE n 1.314 0.0200 1.314 0.0200 +UKW C02 C05 SINGLE n 1.518 0.0113 1.518 0.0113 +UKW N03 O04 DOUBLE n 1.269 0.0200 1.269 0.0200 +UKW C05 N06 SINGLE n 1.454 0.0100 1.454 0.0100 +UKW C05 C25 SINGLE n 1.540 0.0100 1.540 0.0100 +UKW N06 C07 SINGLE n 1.336 0.0139 1.336 0.0139 +UKW C07 C09 SINGLE n 1.501 0.0108 1.501 0.0108 +UKW C07 O08 DOUBLE n 1.230 0.0143 1.230 0.0143 +UKW C09 C14 DOUBLE y 1.386 0.0100 1.386 0.0100 +UKW C09 C10 SINGLE y 1.386 0.0100 1.386 0.0100 +UKW C10 C11 DOUBLE y 1.378 0.0100 1.378 0.0100 +UKW C11 C12 SINGLE y 1.393 0.0121 1.393 0.0121 +UKW C12 C15 SINGLE n 1.443 0.0177 1.443 0.0177 +UKW C12 C13 DOUBLE y 1.393 0.0121 1.393 0.0121 +UKW C13 C14 SINGLE y 1.381 0.0100 1.381 0.0100 +UKW C15 C16 TRIPLE n 1.175 0.0200 1.175 0.0200 +UKW C25 O27 SINGLE n 1.426 0.0100 1.426 0.0100 +UKW C25 C26 SINGLE n 1.508 0.0116 1.508 0.0116 +UKW C05 H05 SINGLE n 1.092 0.0100 0.991 0.0200 +UKW N06 HN06 SINGLE n 1.013 0.0120 0.876 0.0200 +UKW C10 H10 SINGLE n 1.085 0.0150 0.942 0.0169 +UKW C11 H11 SINGLE n 1.085 0.0150 0.943 0.0163 +UKW C13 H13 SINGLE n 1.085 0.0150 0.943 0.0163 +UKW C14 H14 SINGLE n 1.085 0.0150 0.942 0.0169 +UKW C16 H16 SINGLE n 1.044 0.0220 0.943 0.0200 +UKW C25 H25 SINGLE n 1.092 0.0100 0.988 0.0200 +UKW C26 H26 SINGLE n 1.092 0.0100 0.972 0.0156 +UKW C26 H26A SINGLE n 1.092 0.0100 0.972 0.0156 +UKW C26 H26B SINGLE n 1.092 0.0100 0.972 0.0156 +UKW O27 HO27 SINGLE n 0.972 0.0180 0.864 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -100,55 +137,56 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -UKW O01 C02 N03 121.618 3.00 -UKW O01 C02 C05 120.039 1.61 -UKW N03 C02 C05 118.342 3.00 -UKW C02 N03 O04 120.000 3.00 -UKW C02 C05 N06 110.435 1.50 -UKW C02 C05 C25 109.349 1.50 -UKW C02 C05 H05 107.912 1.50 -UKW N06 C05 C25 111.308 2.28 -UKW N06 C05 H05 108.209 1.50 -UKW C25 C05 H05 108.179 1.50 -UKW C05 N06 C07 121.852 1.50 -UKW C05 N06 HN06 118.788 1.91 -UKW C07 N06 HN06 119.360 1.94 -UKW N06 C07 C09 116.740 1.50 -UKW N06 C07 O08 122.394 1.50 -UKW C09 C07 O08 120.865 1.50 -UKW C07 C09 C14 120.519 2.80 -UKW C07 C09 C10 120.519 2.80 -UKW C14 C09 C10 118.961 1.50 -UKW C09 C10 C11 120.531 1.50 -UKW C09 C10 H10 119.831 1.50 -UKW C11 C10 H10 119.637 1.50 -UKW C10 C11 C12 120.739 1.50 -UKW C10 C11 H11 119.576 1.50 -UKW C12 C11 H11 119.678 1.50 -UKW C11 C12 C15 120.744 1.50 -UKW C11 C12 C13 118.511 1.50 -UKW C15 C12 C13 120.744 1.50 -UKW C12 C13 C14 120.739 1.50 -UKW C12 C13 H13 119.678 1.50 -UKW C14 C13 H13 119.576 1.50 -UKW C09 C14 C13 120.531 1.50 -UKW C09 C14 H14 119.831 1.50 -UKW C13 C14 H14 119.637 1.50 -UKW C12 C15 C16 178.059 1.50 -UKW C15 C16 H16 178.126 3.00 -UKW C05 C25 O27 108.919 1.50 -UKW C05 C25 C26 112.076 1.65 -UKW C05 C25 H25 108.267 2.06 -UKW O27 C25 C26 109.779 2.11 -UKW O27 C25 H25 108.878 1.50 -UKW C26 C25 H25 108.799 1.50 -UKW C25 C26 H26 109.564 1.50 -UKW C25 C26 H26A 109.564 1.50 -UKW C25 C26 H26B 109.564 1.50 -UKW H26 C26 H26A 109.425 1.50 -UKW H26 C26 H26B 109.425 1.50 -UKW H26A C26 H26B 109.425 1.50 -UKW C25 O27 HO27 109.608 2.55 +UKW O01 C02 N03 121.389 1.50 +UKW O01 C02 C05 118.969 1.60 +UKW N03 C02 C05 119.643 3.00 +UKW C02 N03 O04 115.031 3.00 +UKW C02 C05 N06 110.516 3.00 +UKW C02 C05 C25 109.529 1.50 +UKW C02 C05 H05 107.830 1.50 +UKW N06 C05 C25 113.358 1.50 +UKW N06 C05 H05 108.164 1.50 +UKW C25 C05 H05 107.919 1.50 +UKW C05 N06 C07 121.773 3.00 +UKW C05 N06 HN06 118.823 3.00 +UKW C07 N06 HN06 119.404 3.00 +UKW N06 C07 C09 116.715 1.52 +UKW N06 C07 O08 122.301 1.57 +UKW C09 C07 O08 120.984 1.50 +UKW C07 C09 C14 120.492 3.00 +UKW C07 C09 C10 120.492 3.00 +UKW C14 C09 C10 119.016 1.50 +UKW C09 C10 C11 120.512 1.50 +UKW C09 C10 H10 119.837 1.50 +UKW C11 C10 H10 119.651 1.50 +UKW C10 C11 C12 120.682 1.50 +UKW C10 C11 H11 119.614 1.50 +UKW C12 C11 H11 119.703 1.50 +UKW C11 C12 C15 120.702 1.50 +UKW C11 C12 C13 118.596 1.50 +UKW C15 C12 C13 120.702 1.50 +UKW C12 C13 C14 120.682 1.50 +UKW C12 C13 H13 119.703 1.50 +UKW C14 C13 H13 119.614 1.50 +UKW C09 C14 C13 120.512 1.50 +UKW C09 C14 H14 119.837 1.50 +UKW C13 C14 H14 119.651 1.50 +UKW C12 C15 C16 180.000 3.00 +UKW C15 C16 H16 180.000 3.00 +UKW C05 C25 O27 109.366 3.00 +UKW C05 C25 C26 112.541 2.53 +UKW C05 C25 H25 108.068 3.00 +UKW O27 C25 C26 109.974 3.00 +UKW O27 C25 H25 109.323 1.86 +UKW C26 C25 H25 109.170 2.61 +UKW C25 C26 H26 109.532 1.50 +UKW C25 C26 H26A 109.532 1.50 +UKW C25 C26 H26B 109.532 1.50 +UKW H26 C26 H26A 109.425 1.50 +UKW H26 C26 H26B 109.425 1.50 +UKW H26A C26 H26B 109.425 1.50 +UKW C25 O27 HO27 109.544 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -159,22 +197,21 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -UKW const_14 C10 C11 C12 C15 180.000 10.0 2 -UKW const_11 C15 C12 C13 C14 180.000 10.0 2 -UKW other_tor_1 C16 C15 C12 C11 90.000 10.0 1 -UKW const_sp2_sp2_5 C12 C13 C14 C09 0.000 5.0 2 -UKW other_tor_3 C12 C15 C16 H16 180.000 10.0 1 -UKW sp3_sp3_13 C05 C25 C26 H26 180.000 10.0 3 -UKW sp3_sp3_10 C05 C25 O27 HO27 180.000 10.0 3 -UKW sp2_sp2_1 O01 C02 N03 O04 180.000 5.0 2 -UKW sp2_sp3_1 O01 C02 C05 N06 0.000 10.0 6 -UKW sp3_sp3_1 C02 C05 C25 O27 180.000 10.0 3 -UKW sp2_sp3_7 C07 N06 C05 C02 0.000 10.0 6 -UKW sp2_sp2_5 O08 C07 N06 C05 0.000 5.0 2 -UKW sp2_sp2_7 N06 C07 C09 C14 180.000 5.0 2 -UKW const_sp2_sp2_3 C07 C09 C14 C13 180.000 5.0 2 -UKW const_23 C07 C09 C10 C11 180.000 10.0 2 -UKW const_17 C09 C10 C11 C12 0.000 10.0 2 +UKW const_0 C10 C11 C12 C15 180.000 0.0 1 +UKW const_1 C15 C12 C13 C14 180.000 0.0 1 +UKW const_2 C12 C13 C14 C09 0.000 0.0 1 +UKW sp3_sp3_1 C05 C25 C26 H26 180.000 10.0 3 +UKW sp3_sp3_2 C05 C25 O27 HO27 180.000 10.0 3 +UKW sp2_sp2_1 O01 C02 N03 O04 180.000 5.0 2 +UKW sp2_sp3_1 O01 C02 C05 N06 0.000 20.0 6 +UKW sp3_sp3_3 C02 C05 C25 O27 180.000 10.0 3 +UKW sp2_sp3_2 C07 N06 C05 C02 0.000 20.0 6 +UKW sp2_sp2_2 O08 C07 N06 C05 0.000 5.0 2 +UKW sp2_sp2_3 N06 C07 C09 C14 180.000 5.0 2 +UKW const_3 C07 C09 C14 C13 180.000 0.0 1 +UKW const_4 C07 C09 C10 C11 180.000 0.0 1 +UKW const_5 C09 C10 C11 C12 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -183,56 +220,71 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -UKW chir_1 C05 N06 C02 C25 positive -UKW chir_2 C25 O27 C05 C26 negative +UKW chir_1 C05 N06 C02 C25 positive +UKW chir_2 C25 O27 C05 C26 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -UKW plan-1 C07 0.020 -UKW plan-1 C09 0.020 -UKW plan-1 C10 0.020 -UKW plan-1 C11 0.020 -UKW plan-1 C12 0.020 -UKW plan-1 C13 0.020 -UKW plan-1 C14 0.020 -UKW plan-1 C15 0.020 -UKW plan-1 H10 0.020 -UKW plan-1 H11 0.020 -UKW plan-1 H13 0.020 -UKW plan-1 H14 0.020 -UKW plan-2 C02 0.020 -UKW plan-2 C05 0.020 -UKW plan-2 N03 0.020 -UKW plan-2 O01 0.020 -UKW plan-3 C05 0.020 -UKW plan-3 C07 0.020 -UKW plan-3 HN06 0.020 -UKW plan-3 N06 0.020 -UKW plan-4 C07 0.020 -UKW plan-4 C09 0.020 -UKW plan-4 N06 0.020 -UKW plan-4 O08 0.020 +UKW plan-1 C07 0.020 +UKW plan-1 C09 0.020 +UKW plan-1 C10 0.020 +UKW plan-1 C11 0.020 +UKW plan-1 C12 0.020 +UKW plan-1 C13 0.020 +UKW plan-1 C14 0.020 +UKW plan-1 C15 0.020 +UKW plan-1 H10 0.020 +UKW plan-1 H11 0.020 +UKW plan-1 H13 0.020 +UKW plan-1 H14 0.020 +UKW plan-2 C02 0.020 +UKW plan-2 C05 0.020 +UKW plan-2 N03 0.020 +UKW plan-2 O01 0.020 +UKW plan-3 C05 0.020 +UKW plan-3 C07 0.020 +UKW plan-3 HN06 0.020 +UKW plan-3 N06 0.020 +UKW plan-4 C07 0.020 +UKW plan-4 C09 0.020 +UKW plan-4 N06 0.020 +UKW plan-4 O08 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +UKW ring-1 C09 YES +UKW ring-1 C10 YES +UKW ring-1 C11 YES +UKW ring-1 C12 YES +UKW ring-1 C13 YES +UKW ring-1 C14 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -UKW SMILES ACDLabs 12.01 O=C(NC(C(=O)N=O)C(O)C)c1ccc(C#C)cc1 -UKW SMILES_CANONICAL CACTVS 3.370 C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#C)C(=O)N=O -UKW SMILES CACTVS 3.370 C[CH](O)[CH](NC(=O)c1ccc(cc1)C#C)C(=O)N=O -UKW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 C[C@H]([C@@H](C(=O)N=O)NC(=O)c1ccc(cc1)C#C)O -UKW SMILES "OpenEye OEToolkits" 1.7.0 CC(C(C(=O)N=O)NC(=O)c1ccc(cc1)C#C)O -UKW InChI InChI 1.03 InChI=1S/C13H12N2O4/c1-3-9-4-6-10(7-5-9)12(17)14-11(8(2)16)13(18)15-19/h1,4-8,11,16H,2H3,(H,14,17)/t8-,11+/m1/s1 -UKW InChIKey InChI 1.03 JJXZDQZGPLQGCP-KCJUWKMLSA-N +UKW SMILES ACDLabs 12.01 "O=C(NC(C(=O)N=O)C(O)C)c1ccc(C#C)cc1" +UKW SMILES_CANONICAL CACTVS 3.370 "C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#C)C(=O)N=O" +UKW SMILES CACTVS 3.370 "C[CH](O)[CH](NC(=O)c1ccc(cc1)C#C)C(=O)N=O" +UKW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H]([C@@H](C(=O)N=O)NC(=O)c1ccc(cc1)C#C)O" +UKW SMILES "OpenEye OEToolkits" 1.7.0 "CC(C(C(=O)N=O)NC(=O)c1ccc(cc1)C#C)O" +UKW InChI InChI 1.03 "InChI=1S/C13H12N2O4/c1-3-9-4-6-10(7-5-9)12(17)14-11(8(2)16)13(18)15-19/h1,4-8,11,16H,2H3,(H,14,17)/t8-,11+/m1/s1" +UKW InChIKey InChI 1.03 JJXZDQZGPLQGCP-KCJUWKMLSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -UKW acedrg 243 "dictionary generator" -UKW acedrg_database 11 "data source" -UKW rdkit 2017.03.2 "Chemoinformatics tool" -UKW refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UKW acedrg 326 "dictionary generator" +UKW acedrg_database 12 "data source" +UKW rdkit 2023.03.3 "Chemoinformatics tool" +UKW servalcat 0.4.120 'optimization tool' diff --git a/u/ULD.cif b/u/ULD.cif index 257e32686..0c0b4a766 100644 --- a/u/ULD.cif +++ b/u/ULD.cif @@ -7,107 +7,151 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ULD ULD cis-3-({(1S)-7-[dihydroxy(trifluoromethyl)-lambda~4~-sulfanyl]-2,2-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl}oxy)cyclobutane-1-carbonitrile NON-POLYMER 38 26 . +ULD ULD "cis-3-({(1S)-7-[dihydroxy(trifluoromethyl)-lambda~4~-sulfanyl]-2,2-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl}oxy)cyclobutane-1-carbonitrile" NON-POLYMER 38 26 . data_comp_ULD loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ULD N1 N NSP 0 17.702 -3.080 -11.936 -ULD C15 C CSP 0 18.794 -2.730 -12.011 -ULD C13 C CH1 0 20.170 -2.219 -12.110 -ULD C12 C CH2 0 20.287 -0.709 -12.307 -ULD C14 C CH2 0 20.909 -2.087 -10.780 -ULD C11 C CH1 0 21.232 -0.630 -11.109 -ULD O4 O O2 0 22.593 -0.368 -11.436 -ULD C2 C CR6 0 23.534 -0.251 -10.438 -ULD C3 C CR16 0 23.346 -0.502 -9.077 -ULD C4 C CR16 0 24.399 -0.345 -8.174 -ULD C8 C CR56 0 24.802 0.155 -10.872 -ULD C9 C CH2 0 25.255 0.478 -12.270 -ULD C5 C CT 0 26.780 0.381 -12.166 -ULD F2 F F 0 27.398 1.212 -13.019 -ULD F1 F F 0 27.221 -0.857 -12.428 -ULD C7 C CR56 0 25.854 0.307 -9.971 -ULD C6 C CH1 0 27.094 0.752 -10.708 -ULD O1 O OH1 0 27.355 2.145 -10.529 -ULD C1 C CR6 0 25.664 0.064 -8.602 -ULD S1 S S3 0 26.959 0.239 -7.409 -ULD O2 O O 0 26.364 0.455 -6.123 -ULD O3 O O 0 27.905 1.207 -7.882 -ULD C10 C CT 0 27.745 -1.334 -7.383 -ULD F3 F F 0 28.227 -1.646 -8.578 -ULD F4 F F 0 28.753 -1.346 -6.523 -ULD F5 F F 0 26.893 -2.284 -7.027 -ULD H1 H H 0 20.687 -2.728 -12.780 -ULD H2 H H 0 20.705 -0.452 -13.155 -ULD H3 H H 0 19.445 -0.224 -12.176 -ULD H4 H H 0 21.702 -2.659 -10.710 -ULD H5 H H 0 20.335 -2.195 -9.993 -ULD H6 H H 0 20.880 -0.009 -10.417 -ULD H7 H H 0 22.500 -0.778 -8.759 -ULD H8 H H 0 24.255 -0.517 -7.268 -ULD H9 H H 0 24.901 -0.169 -12.918 -ULD H10 H H 0 24.973 1.381 -12.536 -ULD H11 H H 0 27.881 0.232 -10.402 -ULD H12 H H 0 26.664 2.601 -10.704 +ULD N1 N1 N NSP 0 17.608 -2.927 -11.967 +ULD C15 C1 C CSP 0 18.680 -2.577 -12.107 +ULD C13 C2 C CH1 0 20.065 -2.127 -12.287 +ULD C12 C3 C CH2 0 20.274 -0.614 -12.299 +ULD C14 C4 C CH2 0 20.959 -2.233 -11.055 +ULD C11 C5 C CH1 0 21.210 -0.727 -11.099 +ULD O4 O1 O O 0 22.569 -0.333 -11.346 +ULD C2 C6 C CR6 0 23.513 -0.219 -10.333 +ULD C3 C7 C CR16 0 23.384 -0.421 -8.962 +ULD C4 C8 C CR16 0 24.463 -0.257 -8.112 +ULD C8 C9 C CR56 0 24.766 0.151 -10.826 +ULD C9 C10 C CH2 0 25.163 0.421 -12.256 +ULD C5 C11 C CT 0 26.685 0.289 -12.211 +ULD F2 F1 F F 0 27.307 1.070 -13.130 +ULD F1 F2 F F 0 27.100 -0.984 -12.425 +ULD C7 C12 C CR56 0 25.861 0.315 -9.973 +ULD C6 C13 C CH1 0 27.068 0.716 -10.788 +ULD O1 O2 O OH1 0 27.333 2.120 -10.670 +ULD C1 C14 C CR6 0 25.719 0.119 -8.589 +ULD S1 S1 S S3 0 27.041 0.298 -7.416 +ULD O2 O3 O O 0 26.501 0.446 -6.095 +ULD O3 O4 O O 0 27.987 1.273 -7.874 +ULD C10 C15 C CT 0 27.870 -1.286 -7.405 +ULD F3 F3 F F 0 28.339 -1.569 -8.593 +ULD F4 F4 F F 0 28.869 -1.272 -6.559 +ULD F5 F5 F F 0 27.040 -2.234 -7.051 +ULD H1 H1 H H 0 20.478 -2.560 -13.078 +ULD H2 H2 H H 0 19.459 -0.100 -12.114 +ULD H3 H3 H H 0 20.713 -0.281 -13.110 +ULD H4 H4 H H 0 21.768 -2.769 -11.197 +ULD H5 H5 H H 0 20.488 -2.529 -10.247 +ULD H6 H6 H H 0 20.813 -0.274 -10.318 +ULD H7 H7 H H 0 22.550 -0.671 -8.599 +ULD H8 H8 H H 0 24.343 -0.399 -7.189 +ULD H9 H9 H H 0 24.892 1.322 -12.535 +ULD H10 H10 H H 0 24.767 -0.236 -12.867 +ULD H11 H11 H H 0 27.875 0.200 -10.491 +ULD H12 H12 H H 0 27.563 2.293 -9.879 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ULD N1 N(CC[4]) +ULD C15 C(C[4]C[4]2H)(N) +ULD C13 C[4](C[4]C[4]HH)2(CN)(H){1|H<1>,1|O<2>} +ULD C12 C[4](C[4]C[4]CH)(C[4]C[4]HO)(H)2{2|H<1>} +ULD C14 C[4](C[4]C[4]CH)(C[4]C[4]HO)(H)2{2|H<1>} +ULD C11 C[4](C[4]C[4]HH)2(OC[6a])(H){1|C<2>,1|H<1>} +ULD O4 O(C[6a]C[5,6a]C[6a])(C[4]C[4]2H) +ULD C2 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(OC[4]){1|C<3>,2|C<4>,3|H<1>} +ULD C3 C[6a](C[6a]C[5,6a]O)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|S<4>} +ULD C4 C[6a](C[6a]C[5,6a]S)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|O<2>} +ULD C8 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]O)(C[5]C[5]HH){1|C<3>,1|O<2>,1|S<4>,2|F<1>,2|H<1>} +ULD C9 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]FF)(H)2{1|H<1>,2|C<3>,2|O<2>} +ULD C5 C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(F)2{2|C<3>} +ULD F2 F(C[5]C[5]2F) +ULD F1 F(C[5]C[5]2F) +ULD C7 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]S)(C[5]C[5]HO){1|C<3>,1|O<2>,2|F<1>,3|H<1>} +ULD C6 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]FF)(OH)(H){1|S<4>,2|C<3>,2|H<1>} +ULD O1 O(C[5]C[5,6a]C[5]H)(H) +ULD C1 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(SCOO){1|C<3>,1|O<2>,2|C<4>,2|H<1>} +ULD S1 S(C[6a]C[5,6a]C[6a])(CF3)(O)2 +ULD O2 O(SC[6a]CO) +ULD O3 O(SC[6a]CO) +ULD C10 C(SC[6a]OO)(F)3 +ULD F3 F(CFFS) +ULD F4 F(CFFS) +ULD F5 F(CFFS) +ULD H1 H(C[4]C[4]2C) +ULD H2 H(C[4]C[4]2H) +ULD H3 H(C[4]C[4]2H) +ULD H4 H(C[4]C[4]2H) +ULD H5 H(C[4]C[4]2H) +ULD H6 H(C[4]C[4]2O) +ULD H7 H(C[6a]C[6a]2) +ULD H8 H(C[6a]C[6a]2) +ULD H9 H(C[5]C[5,6a]C[5]H) +ULD H10 H(C[5]C[5,6a]C[5]H) +ULD H11 H(C[5]C[5,6a]C[5]O) +ULD H12 H(OC[5]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ULD N1 C15 TRIPLE n 1.149 0.0200 1.149 0.0200 -ULD C15 C13 SINGLE n 1.471 0.0100 1.471 0.0100 -ULD C13 C12 SINGLE n 1.527 0.0118 1.527 0.0118 -ULD C13 C14 SINGLE n 1.527 0.0118 1.527 0.0118 -ULD C12 C11 SINGLE n 1.527 0.0118 1.527 0.0118 -ULD C14 C11 SINGLE n 1.527 0.0118 1.527 0.0118 -ULD C11 O4 SINGLE n 1.417 0.0195 1.417 0.0195 -ULD O4 C2 SINGLE n 1.371 0.0105 1.371 0.0105 -ULD C2 C3 DOUBLE y 1.391 0.0100 1.391 0.0100 -ULD C2 C8 SINGLE y 1.397 0.0100 1.397 0.0100 -ULD C3 C4 SINGLE y 1.392 0.0105 1.392 0.0105 -ULD C4 C1 DOUBLE y 1.391 0.0103 1.391 0.0103 -ULD C8 C9 SINGLE n 1.505 0.0100 1.505 0.0100 -ULD C8 C7 DOUBLE y 1.389 0.0100 1.389 0.0100 -ULD C9 C5 SINGLE n 1.535 0.0130 1.535 0.0130 -ULD C5 F2 SINGLE n 1.340 0.0172 1.340 0.0172 -ULD C5 F1 SINGLE n 1.340 0.0172 1.340 0.0172 -ULD C5 C6 SINGLE n 1.534 0.0100 1.534 0.0100 -ULD C7 C6 SINGLE n 1.506 0.0100 1.506 0.0100 -ULD C7 C1 SINGLE y 1.394 0.0114 1.394 0.0114 -ULD C6 O1 SINGLE n 1.420 0.0200 1.420 0.0200 -ULD C1 S1 SINGLE n 1.766 0.0100 1.766 0.0100 -ULD S1 O2 DOUBLE n 1.434 0.0100 1.434 0.0100 -ULD S1 O3 DOUBLE n 1.434 0.0100 1.434 0.0100 -ULD S1 C10 SINGLE n 1.758 0.0200 1.758 0.0200 -ULD C10 F3 SINGLE n 1.325 0.0100 1.325 0.0100 -ULD C10 F4 SINGLE n 1.325 0.0100 1.325 0.0100 -ULD C10 F5 SINGLE n 1.325 0.0100 1.325 0.0100 -ULD C13 H1 SINGLE n 1.089 0.0100 0.988 0.0200 -ULD C12 H2 SINGLE n 1.089 0.0100 0.980 0.0172 -ULD C12 H3 SINGLE n 1.089 0.0100 0.980 0.0172 -ULD C14 H4 SINGLE n 1.089 0.0100 0.980 0.0172 -ULD C14 H5 SINGLE n 1.089 0.0100 0.980 0.0172 -ULD C11 H6 SINGLE n 1.089 0.0100 0.994 0.0200 -ULD C3 H7 SINGLE n 1.082 0.0130 0.946 0.0163 -ULD C4 H8 SINGLE n 1.082 0.0130 0.934 0.0100 -ULD C9 H9 SINGLE n 1.089 0.0100 0.982 0.0165 -ULD C9 H10 SINGLE n 1.089 0.0100 0.982 0.0165 -ULD C6 H11 SINGLE n 1.089 0.0100 0.993 0.0169 -ULD O1 H12 SINGLE n 0.970 0.0120 0.844 0.0200 +ULD N1 C15 TRIPLE n 1.136 0.0200 1.136 0.0200 +ULD C15 C13 SINGLE n 1.466 0.0142 1.466 0.0142 +ULD C13 C12 SINGLE n 1.525 0.0145 1.525 0.0145 +ULD C13 C14 SINGLE n 1.525 0.0145 1.525 0.0145 +ULD C12 C11 SINGLE n 1.525 0.0145 1.525 0.0145 +ULD C14 C11 SINGLE n 1.525 0.0145 1.525 0.0145 +ULD C11 O4 SINGLE n 1.418 0.0196 1.418 0.0196 +ULD O4 C2 SINGLE n 1.370 0.0147 1.370 0.0147 +ULD C2 C3 DOUBLE y 1.387 0.0100 1.387 0.0100 +ULD C2 C8 SINGLE y 1.397 0.0100 1.397 0.0100 +ULD C3 C4 SINGLE y 1.383 0.0100 1.383 0.0100 +ULD C4 C1 DOUBLE y 1.393 0.0114 1.393 0.0114 +ULD C8 C9 SINGLE n 1.508 0.0100 1.508 0.0100 +ULD C8 C7 DOUBLE y 1.394 0.0150 1.394 0.0150 +ULD C9 C5 SINGLE n 1.533 0.0163 1.533 0.0163 +ULD C5 F2 SINGLE n 1.354 0.0200 1.354 0.0200 +ULD C5 F1 SINGLE n 1.354 0.0200 1.354 0.0200 +ULD C5 C6 SINGLE n 1.534 0.0100 1.534 0.0100 +ULD C7 C6 SINGLE n 1.508 0.0100 1.508 0.0100 +ULD C7 C1 SINGLE y 1.400 0.0105 1.400 0.0105 +ULD C6 O1 SINGLE n 1.433 0.0100 1.433 0.0100 +ULD C1 S1 SINGLE n 1.769 0.0108 1.769 0.0108 +ULD S1 O2 DOUBLE n 1.434 0.0100 1.434 0.0100 +ULD S1 O3 DOUBLE n 1.434 0.0100 1.434 0.0100 +ULD S1 C10 SINGLE n 1.785 0.0200 1.785 0.0200 +ULD C10 F3 SINGLE n 1.309 0.0175 1.309 0.0175 +ULD C10 F4 SINGLE n 1.309 0.0175 1.309 0.0175 +ULD C10 F5 SINGLE n 1.309 0.0175 1.309 0.0175 +ULD C13 H1 SINGLE n 1.092 0.0100 0.991 0.0100 +ULD C12 H2 SINGLE n 1.092 0.0100 0.981 0.0164 +ULD C12 H3 SINGLE n 1.092 0.0100 0.981 0.0164 +ULD C14 H4 SINGLE n 1.092 0.0100 0.981 0.0164 +ULD C14 H5 SINGLE n 1.092 0.0100 0.981 0.0164 +ULD C11 H6 SINGLE n 1.092 0.0100 0.985 0.0182 +ULD C3 H7 SINGLE n 1.085 0.0150 0.944 0.0136 +ULD C4 H8 SINGLE n 1.085 0.0150 0.943 0.0169 +ULD C9 H9 SINGLE n 1.092 0.0100 0.981 0.0200 +ULD C9 H10 SINGLE n 1.092 0.0100 0.981 0.0200 +ULD C6 H11 SINGLE n 1.092 0.0100 1.003 0.0170 +ULD O1 H12 SINGLE n 0.972 0.0180 0.841 0.0200 loop_ _chem_comp_angle.comp_id @@ -116,81 +160,81 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ULD N1 C15 C13 177.399 1.50 -ULD C15 C13 C12 114.276 3.00 -ULD C15 C13 C14 114.276 3.00 -ULD C15 C13 H1 109.471 3.00 -ULD C12 C13 C14 88.927 1.50 -ULD C12 C13 H1 111.359 3.00 -ULD C14 C13 H1 111.359 3.00 -ULD C13 C12 C11 89.015 2.00 -ULD C13 C12 H2 113.683 3.00 -ULD C13 C12 H3 113.683 3.00 -ULD C11 C12 H2 113.549 3.00 -ULD C11 C12 H3 113.549 3.00 -ULD H2 C12 H3 110.546 1.50 -ULD C13 C14 C11 89.015 2.00 -ULD C13 C14 H4 113.683 3.00 -ULD C13 C14 H5 113.683 3.00 -ULD C11 C14 H4 113.549 3.00 -ULD C11 C14 H5 113.549 3.00 -ULD H4 C14 H5 110.546 1.50 -ULD C12 C11 C14 88.927 1.50 -ULD C12 C11 O4 114.749 3.00 -ULD C12 C11 H6 111.204 3.00 -ULD C14 C11 O4 114.749 3.00 -ULD C14 C11 H6 111.204 3.00 -ULD O4 C11 H6 112.253 1.62 -ULD C11 O4 C2 117.716 1.50 -ULD O4 C2 C3 121.592 3.00 -ULD O4 C2 C8 119.050 3.00 -ULD C3 C2 C8 119.358 1.50 -ULD C2 C3 C4 120.376 1.50 -ULD C2 C3 H7 119.704 1.50 -ULD C4 C3 H7 119.920 1.50 -ULD C3 C4 C1 120.476 1.50 -ULD C3 C4 H8 119.972 1.50 -ULD C1 C4 H8 119.552 1.50 -ULD C2 C8 C9 128.623 1.99 -ULD C2 C8 C7 120.669 1.50 -ULD C9 C8 C7 110.708 1.50 -ULD C8 C9 C5 103.542 1.50 -ULD C8 C9 H9 111.158 1.50 -ULD C8 C9 H10 111.158 1.50 -ULD C5 C9 H9 111.107 1.50 -ULD C5 C9 H10 111.107 1.50 -ULD H9 C9 H10 108.769 1.50 -ULD C9 C5 F2 111.272 2.12 -ULD C9 C5 F1 111.272 2.12 -ULD C9 C5 C6 104.443 2.26 -ULD F2 C5 F1 106.983 1.50 -ULD F2 C5 C6 109.442 2.45 -ULD F1 C5 C6 109.442 2.45 -ULD C8 C7 C6 110.086 1.50 -ULD C8 C7 C1 120.731 1.50 -ULD C6 C7 C1 129.184 2.17 -ULD C5 C6 C7 102.374 1.50 -ULD C5 C6 O1 112.324 1.94 -ULD C5 C6 H11 109.581 1.50 -ULD C7 C6 O1 112.022 1.57 -ULD C7 C6 H11 110.528 1.69 -ULD O1 C6 H11 109.436 1.50 -ULD C6 O1 H12 109.349 2.27 -ULD C4 C1 C7 118.391 1.50 -ULD C4 C1 S1 119.908 1.50 -ULD C7 C1 S1 121.701 2.15 -ULD C1 S1 O2 108.278 1.50 -ULD C1 S1 O3 108.278 1.50 -ULD C1 S1 C10 104.543 1.50 -ULD O2 S1 O3 118.604 1.50 -ULD O2 S1 C10 108.252 1.50 -ULD O3 S1 C10 108.252 1.50 -ULD S1 C10 F3 110.722 1.50 -ULD S1 C10 F4 110.722 1.50 -ULD S1 C10 F5 110.722 1.50 -ULD F3 C10 F4 107.602 1.50 -ULD F3 C10 F5 107.602 1.50 -ULD F4 C10 F5 107.602 1.50 +ULD N1 C15 C13 180.000 3.00 +ULD C15 C13 C12 115.325 3.00 +ULD C15 C13 C14 115.325 3.00 +ULD C15 C13 H1 110.888 3.00 +ULD C12 C13 C14 89.331 2.14 +ULD C12 C13 H1 111.203 3.00 +ULD C14 C13 H1 111.203 3.00 +ULD C13 C12 C11 88.960 3.00 +ULD C13 C12 H2 113.933 1.50 +ULD C13 C12 H3 113.933 1.50 +ULD C11 C12 H2 113.960 3.00 +ULD C11 C12 H3 113.960 3.00 +ULD H2 C12 H3 110.656 1.67 +ULD C13 C14 C11 88.960 3.00 +ULD C13 C14 H4 113.933 1.50 +ULD C13 C14 H5 113.933 1.50 +ULD C11 C14 H4 113.960 3.00 +ULD C11 C14 H5 113.960 3.00 +ULD H4 C14 H5 110.656 1.67 +ULD C12 C11 C14 89.748 1.93 +ULD C12 C11 O4 114.716 3.00 +ULD C12 C11 H6 110.658 3.00 +ULD C14 C11 O4 114.716 3.00 +ULD C14 C11 H6 110.658 3.00 +ULD O4 C11 H6 112.478 2.28 +ULD C11 O4 C2 118.548 1.50 +ULD O4 C2 C3 122.122 3.00 +ULD O4 C2 C8 118.743 3.00 +ULD C3 C2 C8 119.135 1.50 +ULD C2 C3 C4 120.424 1.50 +ULD C2 C3 H7 119.700 1.50 +ULD C4 C3 H7 119.876 1.50 +ULD C3 C4 C1 120.499 1.50 +ULD C3 C4 H8 119.876 1.50 +ULD C1 C4 H8 119.616 1.50 +ULD C2 C8 C9 128.694 3.00 +ULD C2 C8 C7 120.690 1.50 +ULD C9 C8 C7 110.621 1.50 +ULD C8 C9 C5 103.395 2.01 +ULD C8 C9 H9 111.091 1.50 +ULD C8 C9 H10 111.091 1.50 +ULD C5 C9 H9 111.122 1.50 +ULD C5 C9 H10 111.122 1.50 +ULD H9 C9 H10 108.848 1.50 +ULD C9 C5 F2 111.332 3.00 +ULD C9 C5 F1 111.332 3.00 +ULD C9 C5 C6 104.595 3.00 +ULD F2 C5 F1 106.755 2.44 +ULD F2 C5 C6 108.996 3.00 +ULD F1 C5 C6 108.996 3.00 +ULD C8 C7 C6 109.818 1.50 +ULD C8 C7 C1 120.779 1.50 +ULD C6 C7 C1 129.403 3.00 +ULD C5 C6 C7 102.470 1.50 +ULD C5 C6 O1 112.932 2.06 +ULD C5 C6 H11 109.650 2.07 +ULD C7 C6 O1 111.790 3.00 +ULD C7 C6 H11 110.300 2.24 +ULD O1 C6 H11 109.465 1.50 +ULD C6 O1 H12 108.932 3.00 +ULD C4 C1 C7 118.480 1.50 +ULD C4 C1 S1 119.225 1.50 +ULD C7 C1 S1 122.295 2.83 +ULD C1 S1 O2 108.317 1.50 +ULD C1 S1 O3 108.317 1.50 +ULD C1 S1 C10 104.507 1.50 +ULD O2 S1 O3 118.586 1.50 +ULD O2 S1 C10 105.103 3.00 +ULD O3 S1 C10 105.103 3.00 +ULD S1 C10 F3 110.450 1.62 +ULD S1 C10 F4 110.450 1.62 +ULD S1 C10 F5 110.450 1.62 +ULD F3 C10 F4 108.460 1.50 +ULD F3 C10 F5 108.460 1.50 +ULD F4 C10 F5 108.460 1.50 loop_ _chem_comp_tor.comp_id @@ -202,25 +246,25 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ULD sp2_sp3_4 C2 C8 C9 C5 180.000 10.0 6 -ULD const_18 C6 C7 C8 C2 180.000 10.0 2 -ULD sp3_sp3_31 F2 C5 C9 C8 180.000 10.0 3 -ULD sp3_sp3_44 F2 C5 C6 O1 -60.000 10.0 3 -ULD sp2_sp3_8 C8 C7 C6 O1 120.000 10.0 6 -ULD const_15 S1 C1 C7 C8 180.000 10.0 2 -ULD sp3_sp3_58 C5 C6 O1 H12 180.000 10.0 3 -ULD sp2_sp3_13 C4 C1 S1 O2 150.000 10.0 6 -ULD sp3_sp3_65 F3 C10 S1 O2 180.000 10.0 3 -ULD sp3_sp3_3 C11 C12 C13 C15 -60.000 10.0 3 -ULD sp3_sp3_49 C15 C13 C14 C11 60.000 10.0 3 -ULD sp3_sp3_16 O4 C11 C12 C13 60.000 10.0 3 -ULD sp3_sp3_22 O4 C11 C14 C13 -60.000 10.0 3 -ULD sp3_sp3_55 C12 C11 O4 C2 180.000 10.0 3 -ULD sp2_sp2_1 C3 C2 O4 C11 180.000 5.0 2 -ULD const_24 O4 C2 C8 C9 0.000 10.0 2 -ULD const_sp2_sp2_3 O4 C2 C3 C4 180.000 5.0 2 -ULD const_sp2_sp2_5 C2 C3 C4 C1 0.000 5.0 2 -ULD const_11 S1 C1 C4 C3 180.000 10.0 2 +ULD sp2_sp3_1 C2 C8 C9 C5 180.000 20.0 6 +ULD const_0 C6 C7 C8 C2 180.000 0.0 1 +ULD sp3_sp3_1 F2 C5 C9 C8 180.000 10.0 3 +ULD sp3_sp3_2 F2 C5 C6 O1 -60.000 10.0 3 +ULD sp2_sp3_2 C8 C7 C6 O1 120.000 20.0 6 +ULD const_1 S1 C1 C7 C8 180.000 0.0 1 +ULD sp3_sp3_3 C5 C6 O1 H12 180.000 10.0 3 +ULD sp2_sp3_3 C4 C1 S1 O2 150.000 20.0 6 +ULD sp3_sp3_4 F3 C10 S1 O2 180.000 10.0 3 +ULD sp3_sp3_5 C11 C12 C13 C15 -60.000 10.0 3 +ULD sp3_sp3_6 C15 C13 C14 C11 60.000 10.0 3 +ULD sp3_sp3_7 O4 C11 C12 C13 60.000 10.0 3 +ULD sp3_sp3_8 O4 C11 C14 C13 -60.000 10.0 3 +ULD sp2_sp3_4 C12 C11 O4 C2 180.000 20.0 3 +ULD sp2_sp2_1 C3 C2 O4 C11 180.000 5.0 2 +ULD const_2 O4 C2 C8 C9 0.000 0.0 1 +ULD const_3 O4 C2 C3 C4 180.000 0.0 1 +ULD const_4 C2 C3 C4 C1 0.000 0.0 1 +ULD const_5 S1 C1 C4 C3 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -230,12 +274,12 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -ULD chir_1 C13 C15 C12 C14 both -ULD chir_2 C11 O4 C12 C14 both -ULD chir_3 C5 F2 F1 C6 both -ULD chir_4 C6 O1 C5 C7 positive -ULD chir_5 S1 O2 O3 C10 both -ULD chir_6 C10 S1 F3 F4 both +ULD chir_1 C6 O1 C5 C7 positive +ULD chir_2 C13 C15 C12 C14 both +ULD chir_3 C11 O4 C12 C14 both +ULD chir_4 C5 F2 F1 C6 both +ULD chir_5 S1 O2 O3 C10 both +ULD chir_6 C10 S1 F3 F4 both loop_ _chem_comp_plane_atom.comp_id @@ -255,26 +299,47 @@ ULD plan-1 H8 0.020 ULD plan-1 O4 0.020 ULD plan-1 S1 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ULD ring-1 C8 NO +ULD ring-1 C9 NO +ULD ring-1 C5 NO +ULD ring-1 C7 NO +ULD ring-1 C6 NO +ULD ring-2 C2 YES +ULD ring-2 C3 YES +ULD ring-2 C4 YES +ULD ring-2 C8 YES +ULD ring-2 C7 YES +ULD ring-2 C1 YES +ULD ring-3 C13 NO +ULD ring-3 C12 NO +ULD ring-3 C14 NO +ULD ring-3 C11 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -ULD SMILES ACDLabs 12.01 N#CC1CC(C1)Oc2ccc(c3c2CC(F)(F)C3O)S(=O)(=O)C(F)(F)F -ULD InChI InChI 1.03 InChI=1S/C15H12F5NO4S/c16-14(17)5-9-10(25-8-3-7(4-8)6-21)1-2-11(12(9)13(14)22)26(23,24)15(18,19)20/h1-2,7-8,13,22H,3-5H2/t7-,8+,13-/m0/s1 -ULD InChIKey InChI 1.03 CWCXJGVIPMKNIF-DAROEXNTSA-N -ULD SMILES_CANONICAL CACTVS 3.385 O[C@H]1c2c(CC1(F)F)c(O[C@H]3C[C@H](C3)C#N)ccc2[S](=O)(=O)C(F)(F)F -ULD SMILES CACTVS 3.385 O[CH]1c2c(CC1(F)F)c(O[CH]3C[CH](C3)C#N)ccc2[S](=O)(=O)C(F)(F)F -ULD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(c2c(c1OC3CC(C3)C#N)CC([C@H]2O)(F)F)S(=O)(=O)C(F)(F)F -ULD SMILES "OpenEye OEToolkits" 2.0.7 c1cc(c2c(c1OC3CC(C3)C#N)CC(C2O)(F)F)S(=O)(=O)C(F)(F)F +ULD SMILES ACDLabs 12.01 "N#CC1CC(C1)Oc2ccc(c3c2CC(F)(F)C3O)S(=O)(=O)C(F)(F)F" +ULD InChI InChI 1.03 "InChI=1S/C15H12F5NO4S/c16-14(17)5-9-10(25-8-3-7(4-8)6-21)1-2-11(12(9)13(14)22)26(23,24)15(18,19)20/h1-2,7-8,13,22H,3-5H2/t7-,8+,13-/m0/s1" +ULD InChIKey InChI 1.03 CWCXJGVIPMKNIF-DAROEXNTSA-N +ULD SMILES_CANONICAL CACTVS 3.385 "O[C@H]1c2c(CC1(F)F)c(O[C@H]3C[C@H](C3)C#N)ccc2[S](=O)(=O)C(F)(F)F" +ULD SMILES CACTVS 3.385 "O[CH]1c2c(CC1(F)F)c(O[CH]3C[CH](C3)C#N)ccc2[S](=O)(=O)C(F)(F)F" +ULD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c2c(c1OC3CC(C3)C#N)CC([C@H]2O)(F)F)S(=O)(=O)C(F)(F)F" +ULD SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c2c(c1OC3CC(C3)C#N)CC(C2O)(F)F)S(=O)(=O)C(F)(F)F" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ULD acedrg 243 "dictionary generator" -ULD acedrg_database 11 "data source" -ULD rdkit 2017.03.2 "Chemoinformatics tool" -ULD refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ULD acedrg 326 "dictionary generator" +ULD acedrg_database 12 "data source" +ULD rdkit 2023.03.3 "Chemoinformatics tool" +ULD servalcat 0.4.120 'optimization tool' diff --git a/u/ULS.cif b/u/ULS.cif index 192cecdcf..1a5ca1e12 100644 --- a/u/ULS.cif +++ b/u/ULS.cif @@ -7,99 +7,139 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ULS ULS 3-fluoro-5-{[(7R)-7-hydroxy-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]oxy}benzonitrile NON-POLYMER 34 24 . +ULS ULS "3-fluoro-5-{[(7R)-7-hydroxy-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]oxy}benzonitrile" NON-POLYMER 34 24 . data_comp_ULS loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ULS N2 N NSP 0 18.459 1.700 -9.025 -ULS C16 C CSP 0 18.966 0.936 -9.718 -ULS C15 C CR6 0 19.595 -0.058 -10.550 -ULS C10 C CR16 0 18.834 -0.997 -11.246 -ULS C14 C CR16 0 20.986 -0.087 -10.669 -ULS C13 C CR6 0 21.598 -1.051 -11.465 -ULS C12 C CR16 0 20.829 -1.976 -12.156 -ULS C11 C CR6 0 19.458 -1.926 -12.026 -ULS F4 F F 0 18.707 -2.839 -12.702 -ULS O2 O O2 0 22.981 -1.146 -11.639 -ULS C2 C CR6 0 23.953 -0.812 -10.694 -ULS C3 C CR16 0 23.802 -1.070 -9.339 -ULS N1 N NRD6 0 24.748 -0.746 -8.441 -ULS C8 C CR56 0 25.134 -0.218 -11.132 -ULS C9 C CH2 0 25.547 0.156 -12.532 -ULS C5 C CH2 0 27.034 0.541 -12.392 -ULS C7 C CR56 0 26.118 0.115 -10.210 -ULS C6 C CH1 0 27.303 0.751 -10.891 -ULS O1 O OH1 0 27.436 2.136 -10.548 -ULS C1 C CR6 0 25.895 -0.165 -8.843 -ULS C4 C CT 0 26.923 0.173 -7.794 -ULS F1 F F 0 26.572 -0.222 -6.571 -ULS F2 F F 0 28.102 -0.390 -8.040 -ULS F3 F F 0 27.148 1.481 -7.710 -ULS H1 H H 0 17.892 -0.992 -11.180 -ULS H2 H H 0 21.509 0.539 -10.203 -ULS H3 H H 0 21.237 -2.626 -12.699 -ULS H4 H H 0 23.007 -1.474 -9.031 -ULS H5 H H 0 25.433 -0.605 -13.147 -ULS H6 H H 0 25.013 0.912 -12.868 -ULS H7 H H 0 27.222 1.370 -12.893 -ULS H8 H H 0 27.611 -0.176 -12.748 -ULS H9 H H 0 28.141 0.272 -10.640 -ULS H10 H H 0 26.780 2.587 -10.829 +ULS N2 N1 N NSP 0 18.028 1.199 -8.814 +ULS C16 C1 C CSP 0 18.638 0.578 -9.554 +ULS C15 C2 C CR6 0 19.407 -0.206 -10.487 +ULS C10 C3 C CR16 0 18.774 -1.051 -11.389 +ULS C14 C4 C CR16 0 20.795 -0.113 -10.496 +ULS C13 C5 C CR6 0 21.547 -0.900 -11.357 +ULS C12 C6 C CR16 0 20.905 -1.701 -12.288 +ULS C11 C7 C CR6 0 19.536 -1.782 -12.262 +ULS F4 F1 F F 0 18.918 -2.610 -13.146 +ULS O2 O1 O O 0 22.940 -0.889 -11.520 +ULS C2 C8 C CR6 0 23.902 -0.530 -10.554 +ULS C3 C9 C CR16 0 23.786 -0.637 -9.168 +ULS N1 N2 N N20 0 24.788 -0.309 -8.339 +ULS C8 C10 C CR56 0 25.144 -0.176 -11.073 +ULS C9 C11 C CH2 0 25.560 -0.010 -12.511 +ULS C5 C12 C CH2 0 27.093 0.021 -12.425 +ULS C7 C13 C CR56 0 26.184 0.166 -10.217 +ULS C6 C14 C CH1 0 27.396 0.572 -11.022 +ULS O1 O2 O OH1 0 27.585 1.993 -11.021 +ULS C1 C15 C CR6 0 25.977 0.084 -8.829 +ULS C4 C16 C CT 0 27.058 0.425 -7.830 +ULS F1 F2 F F 0 26.671 0.284 -6.570 +ULS F2 F3 F F 0 28.131 -0.343 -7.941 +ULS F3 F4 F F 0 27.471 1.680 -7.918 +ULS H1 H1 H H 0 17.835 -1.125 -11.405 +ULS H2 H2 H H 0 21.227 0.454 -9.880 +ULS H3 H3 H H 0 21.402 -2.223 -12.888 +ULS H4 H4 H H 0 22.965 -0.901 -8.795 +ULS H5 H5 H H 0 25.247 -0.764 -13.060 +ULS H6 H6 H H 0 25.206 0.826 -12.889 +ULS H7 H7 H H 0 27.471 0.604 -13.115 +ULS H8 H8 H H 0 27.469 -0.877 -12.533 +ULS H9 H9 H H 0 28.213 0.128 -10.662 +ULS H10 H10 H H 0 27.765 2.258 -10.243 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ULS N2 N(CC[6a]) +ULS C16 C(C[6a]C[6a]2)(N) +ULS C15 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|F<1>,1|O<2>} +ULS C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<3>,2|H<1>} +ULS C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +ULS C13 C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<2>,1|C<3>,1|F<1>} +ULS C12 C[6a](C[6a]C[6a]F)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +ULS C11 C[6a](C[6a]C[6a]H)2(F){1|C<2>,1|C<3>,1|O<2>} +ULS F4 F(C[6a]C[6a]2) +ULS O2 O(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2) +ULS C2 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]N[6a]H)(OC[6a]){1|C<3>,2|C<4>,2|H<1>} +ULS C3 C[6a](C[6a]C[5,6a]O)(N[6a]C[6a])(H){1|C<3>,2|C<4>} +ULS N1 N[6a](C[6a]C[5,6a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>} +ULS C8 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]O)(C[5]C[5]HH){1|C<4>,1|N<2>,1|O<2>,4|H<1>} +ULS C9 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(H)2{1|H<1>,2|C<3>,2|O<2>} +ULS C5 C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(H)2{2|C<3>} +ULS C7 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]N[6a]C)(C[5]C[5]HO){1|C<3>,1|O<2>,4|H<1>} +ULS C6 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(OH)(H){1|C<3>,1|C<4>,1|N<2>,2|H<1>} +ULS O1 O(C[5]C[5,6a]C[5]H)(H) +ULS C1 C[6a](C[5,6a]C[5,6a]C[5])(N[6a]C[6a])(CF3){1|C<3>,1|O<2>,2|C<4>,2|H<1>} +ULS C4 C(C[6a]C[5,6a]N[6a])(F)3 +ULS F1 F(CC[6a]FF) +ULS F2 F(CC[6a]FF) +ULS F3 F(CC[6a]FF) +ULS H1 H(C[6a]C[6a]2) +ULS H2 H(C[6a]C[6a]2) +ULS H3 H(C[6a]C[6a]2) +ULS H4 H(C[6a]C[6a]N[6a]) +ULS H5 H(C[5]C[5,6a]C[5]H) +ULS H6 H(C[5]C[5,6a]C[5]H) +ULS H7 H(C[5]C[5]2H) +ULS H8 H(C[5]C[5]2H) +ULS H9 H(C[5]C[5,6a]C[5]O) +ULS H10 H(OC[5]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ULS C9 C5 SINGLE n 1.541 0.0100 1.541 0.0100 -ULS C5 C6 SINGLE n 1.538 0.0100 1.538 0.0100 -ULS C8 C9 SINGLE n 1.507 0.0100 1.507 0.0100 -ULS C6 O1 SINGLE n 1.433 0.0102 1.433 0.0102 -ULS C7 C6 SINGLE n 1.506 0.0100 1.506 0.0100 -ULS C13 O2 SINGLE n 1.391 0.0114 1.391 0.0114 -ULS O2 C2 SINGLE n 1.391 0.0127 1.391 0.0127 -ULS C2 C8 SINGLE y 1.389 0.0134 1.389 0.0134 -ULS C8 C7 DOUBLE y 1.389 0.0100 1.389 0.0100 -ULS C13 C12 DOUBLE y 1.383 0.0100 1.383 0.0100 -ULS C12 C11 SINGLE y 1.375 0.0100 1.375 0.0100 -ULS C14 C13 SINGLE y 1.385 0.0100 1.385 0.0100 -ULS C11 F4 SINGLE n 1.361 0.0100 1.361 0.0100 -ULS C2 C3 DOUBLE y 1.381 0.0102 1.381 0.0102 -ULS C10 C11 DOUBLE y 1.361 0.0108 1.361 0.0108 -ULS C7 C1 SINGLE y 1.405 0.0146 1.405 0.0146 -ULS C15 C14 DOUBLE y 1.393 0.0100 1.393 0.0100 -ULS C15 C10 SINGLE y 1.389 0.0159 1.389 0.0159 -ULS C16 C15 SINGLE n 1.441 0.0104 1.441 0.0104 -ULS C3 N1 SINGLE y 1.335 0.0118 1.335 0.0118 -ULS N1 C1 DOUBLE y 1.340 0.0100 1.340 0.0100 -ULS C1 C4 SINGLE n 1.505 0.0100 1.505 0.0100 -ULS N2 C16 TRIPLE n 1.149 0.0200 1.149 0.0200 -ULS C4 F2 SINGLE n 1.330 0.0180 1.330 0.0180 -ULS C4 F3 SINGLE n 1.330 0.0180 1.330 0.0180 -ULS C4 F1 SINGLE n 1.330 0.0180 1.330 0.0180 -ULS C10 H1 SINGLE n 1.082 0.0130 0.944 0.0200 -ULS C14 H2 SINGLE n 1.082 0.0130 0.940 0.0117 -ULS C12 H3 SINGLE n 1.082 0.0130 0.940 0.0106 -ULS C3 H4 SINGLE n 1.082 0.0130 0.944 0.0200 -ULS C9 H5 SINGLE n 1.089 0.0100 0.985 0.0147 -ULS C9 H6 SINGLE n 1.089 0.0100 0.985 0.0147 -ULS C5 H7 SINGLE n 1.089 0.0100 0.987 0.0100 -ULS C5 H8 SINGLE n 1.089 0.0100 0.987 0.0100 -ULS C6 H9 SINGLE n 1.089 0.0100 0.997 0.0100 -ULS O1 H10 SINGLE n 0.970 0.0120 0.844 0.0200 +ULS C9 C5 SINGLE n 1.538 0.0200 1.538 0.0200 +ULS C5 C6 SINGLE n 1.538 0.0100 1.538 0.0100 +ULS C8 C9 SINGLE n 1.507 0.0100 1.507 0.0100 +ULS C6 O1 SINGLE n 1.433 0.0100 1.433 0.0100 +ULS C7 C6 SINGLE n 1.508 0.0100 1.508 0.0100 +ULS C13 O2 SINGLE n 1.395 0.0100 1.395 0.0100 +ULS O2 C2 SINGLE n 1.392 0.0157 1.392 0.0157 +ULS C2 C8 SINGLE y 1.396 0.0145 1.396 0.0145 +ULS C8 C7 DOUBLE y 1.394 0.0150 1.394 0.0150 +ULS C13 C12 DOUBLE y 1.384 0.0100 1.384 0.0100 +ULS C12 C11 SINGLE y 1.372 0.0100 1.372 0.0100 +ULS C14 C13 SINGLE y 1.384 0.0100 1.384 0.0100 +ULS C11 F4 SINGLE n 1.360 0.0122 1.360 0.0122 +ULS C2 C3 DOUBLE y 1.387 0.0155 1.387 0.0155 +ULS C10 C11 DOUBLE y 1.372 0.0142 1.372 0.0142 +ULS C7 C1 SINGLE y 1.400 0.0164 1.400 0.0164 +ULS C15 C14 DOUBLE y 1.391 0.0115 1.391 0.0115 +ULS C15 C10 SINGLE y 1.390 0.0100 1.390 0.0100 +ULS C16 C15 SINGLE n 1.441 0.0105 1.441 0.0105 +ULS C3 N1 SINGLE y 1.338 0.0139 1.338 0.0139 +ULS N1 C1 DOUBLE y 1.340 0.0135 1.340 0.0135 +ULS C1 C4 SINGLE n 1.504 0.0143 1.504 0.0143 +ULS N2 C16 TRIPLE n 1.143 0.0104 1.143 0.0104 +ULS C4 F2 SINGLE n 1.324 0.0200 1.324 0.0200 +ULS C4 F3 SINGLE n 1.324 0.0200 1.324 0.0200 +ULS C4 F1 SINGLE n 1.324 0.0200 1.324 0.0200 +ULS C10 H1 SINGLE n 1.085 0.0150 0.942 0.0200 +ULS C14 H2 SINGLE n 1.085 0.0150 0.944 0.0200 +ULS C12 H3 SINGLE n 1.085 0.0150 0.938 0.0100 +ULS C3 H4 SINGLE n 1.085 0.0150 0.942 0.0200 +ULS C9 H5 SINGLE n 1.092 0.0100 0.984 0.0160 +ULS C9 H6 SINGLE n 1.092 0.0100 0.984 0.0160 +ULS C5 H7 SINGLE n 1.092 0.0100 0.979 0.0187 +ULS C5 H8 SINGLE n 1.092 0.0100 0.979 0.0187 +ULS C6 H9 SINGLE n 1.092 0.0100 0.997 0.0100 +ULS O1 H10 SINGLE n 0.972 0.0180 0.841 0.0200 loop_ _chem_comp_angle.comp_id @@ -108,67 +148,67 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ULS C15 C16 N2 177.968 1.50 -ULS C14 C15 C10 119.290 1.50 -ULS C14 C15 C16 119.814 1.50 -ULS C10 C15 C16 120.896 1.56 -ULS C11 C10 C15 120.022 1.50 -ULS C11 C10 H1 119.824 1.50 -ULS C15 C10 H1 120.154 1.50 -ULS C13 C14 C15 120.056 1.50 -ULS C13 C14 H2 119.842 1.50 -ULS C15 C14 H2 120.101 1.50 -ULS O2 C13 C12 119.927 3.00 -ULS O2 C13 C14 119.927 3.00 -ULS C12 C13 C14 120.146 1.50 -ULS C13 C12 C11 118.169 1.50 -ULS C13 C12 H3 120.823 1.50 -ULS C11 C12 H3 121.007 1.50 -ULS C12 C11 F4 118.475 1.50 -ULS C12 C11 C10 122.316 1.50 -ULS F4 C11 C10 119.208 1.50 -ULS C13 O2 C2 118.460 2.55 -ULS O2 C2 C8 119.860 3.00 -ULS O2 C2 C3 120.874 1.78 -ULS C8 C2 C3 119.266 1.50 -ULS C2 C3 N1 121.518 1.50 -ULS C2 C3 H4 119.435 1.50 -ULS N1 C3 H4 119.047 1.50 -ULS C3 N1 C1 118.567 1.50 -ULS C9 C8 C2 128.750 1.99 -ULS C9 C8 C7 110.835 1.50 -ULS C2 C8 C7 120.414 1.50 -ULS C5 C9 C8 103.522 1.50 -ULS C5 C9 H5 111.439 1.50 -ULS C5 C9 H6 111.439 1.50 -ULS C8 C9 H5 111.158 1.50 -ULS C8 C9 H6 111.158 1.50 -ULS H5 C9 H6 108.635 1.50 -ULS C9 C5 C6 104.443 2.26 -ULS C9 C5 H7 110.753 1.97 -ULS C9 C5 H8 110.753 1.97 -ULS C6 C5 H7 110.562 1.50 -ULS C6 C5 H8 110.562 1.50 -ULS H7 C5 H8 108.614 1.50 -ULS C6 C7 C8 110.597 1.50 -ULS C6 C7 C1 129.695 2.17 -ULS C8 C7 C1 119.707 1.50 -ULS C5 C6 O1 112.683 2.15 -ULS C5 C6 C7 103.143 1.50 -ULS C5 C6 H9 109.369 1.50 -ULS O1 C6 C7 112.022 1.57 -ULS O1 C6 H9 109.272 1.50 -ULS C7 C6 H9 110.528 1.69 -ULS C6 O1 H10 111.166 2.75 -ULS C7 C1 N1 120.527 1.50 -ULS C7 C1 C4 121.617 1.50 -ULS N1 C1 C4 117.856 1.50 -ULS C1 C4 F2 112.241 1.50 -ULS C1 C4 F3 112.241 1.50 -ULS C1 C4 F1 112.241 1.50 -ULS F2 C4 F3 106.029 1.50 -ULS F2 C4 F1 106.029 1.50 -ULS F3 C4 F1 106.029 1.50 +ULS C15 C16 N2 180.000 3.00 +ULS C14 C15 C10 119.438 1.50 +ULS C14 C15 C16 120.013 1.50 +ULS C10 C15 C16 120.549 1.50 +ULS C11 C10 C15 119.288 1.50 +ULS C11 C10 H1 120.019 1.50 +ULS C15 C10 H1 120.693 1.50 +ULS C13 C14 C15 120.035 1.50 +ULS C13 C14 H2 119.936 1.50 +ULS C15 C14 H2 120.028 1.50 +ULS O2 C13 C12 119.865 3.00 +ULS O2 C13 C14 119.865 3.00 +ULS C12 C13 C14 120.270 1.50 +ULS C13 C12 C11 118.495 1.50 +ULS C13 C12 H3 120.731 1.50 +ULS C11 C12 H3 120.774 1.50 +ULS C12 C11 F4 118.467 1.50 +ULS C12 C11 C10 122.474 1.50 +ULS F4 C11 C10 119.060 1.50 +ULS C13 O2 C2 118.668 1.81 +ULS O2 C2 C8 119.951 3.00 +ULS O2 C2 C3 120.727 2.52 +ULS C8 C2 C3 119.322 1.77 +ULS C2 C3 N1 121.534 1.50 +ULS C2 C3 H4 119.401 1.50 +ULS N1 C3 H4 119.064 1.50 +ULS C3 N1 C1 118.573 1.50 +ULS C9 C8 C2 128.815 3.00 +ULS C9 C8 C7 110.737 1.50 +ULS C2 C8 C7 120.448 1.50 +ULS C5 C9 C8 103.412 1.50 +ULS C5 C9 H5 111.338 1.50 +ULS C5 C9 H6 111.338 1.50 +ULS C8 C9 H5 111.135 1.50 +ULS C8 C9 H6 111.135 1.50 +ULS H5 C9 H6 108.744 1.50 +ULS C9 C5 C6 104.595 3.00 +ULS C9 C5 H7 110.632 2.64 +ULS C9 C5 H8 110.632 2.64 +ULS C6 C5 H7 110.562 1.50 +ULS C6 C5 H8 110.562 1.50 +ULS H7 C5 H8 108.605 1.50 +ULS C6 C7 C8 110.348 1.50 +ULS C6 C7 C1 129.934 3.00 +ULS C8 C7 C1 119.718 1.50 +ULS C5 C6 O1 112.683 3.00 +ULS C5 C6 C7 103.080 1.50 +ULS C5 C6 H9 109.369 1.50 +ULS O1 C6 C7 111.790 3.00 +ULS O1 C6 H9 109.492 1.50 +ULS C7 C6 H9 110.300 2.24 +ULS C6 O1 H10 109.776 3.00 +ULS C7 C1 N1 120.405 1.50 +ULS C7 C1 C4 121.806 1.50 +ULS N1 C1 C4 117.789 1.84 +ULS C1 C4 F2 112.504 1.98 +ULS C1 C4 F3 112.504 1.98 +ULS C1 C4 F1 112.504 1.98 +ULS F2 C4 F3 105.814 3.00 +ULS F2 C4 F1 105.814 3.00 +ULS F3 C4 F1 105.814 3.00 loop_ _chem_comp_tor.comp_id @@ -180,27 +220,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ULS const_39 O2 C2 C3 N1 180.000 10.0 2 -ULS const_24 O2 C2 C8 C9 0.000 10.0 2 -ULS const_35 C2 C3 N1 C1 0.000 10.0 2 -ULS const_34 C4 C1 N1 C3 180.000 10.0 2 -ULS sp2_sp3_4 C2 C8 C9 C5 180.000 10.0 6 -ULS const_25 C6 C7 C8 C9 0.000 10.0 2 -ULS sp3_sp3_1 C6 C5 C9 C8 -60.000 10.0 3 -ULS sp3_sp3_11 C9 C5 C6 O1 180.000 10.0 3 -ULS sp2_sp3_8 C8 C7 C6 O1 120.000 10.0 6 -ULS const_32 C4 C1 C7 C6 0.000 10.0 2 -ULS sp3_sp3_19 C5 C6 O1 H10 180.000 10.0 3 -ULS sp2_sp3_13 C7 C1 C4 F2 150.000 10.0 6 -ULS other_tor_1 N2 C16 C15 C14 90.000 10.0 1 -ULS const_42 C11 C10 C15 C16 180.000 10.0 2 -ULS const_sp2_sp2_2 C13 C14 C15 C16 180.000 5.0 2 -ULS const_18 C15 C10 C11 F4 180.000 10.0 2 -ULS const_sp2_sp2_7 O2 C13 C14 C15 180.000 5.0 2 -ULS const_10 C11 C12 C13 O2 180.000 10.0 2 -ULS sp2_sp2_1 C12 C13 O2 C2 180.000 5.0 2 -ULS const_15 F4 C11 C12 C13 180.000 10.0 2 -ULS sp2_sp2_3 C8 C2 O2 C13 180.000 5.0 2 +ULS const_0 O2 C2 C3 N1 180.000 0.0 1 +ULS const_1 O2 C2 C8 C9 0.000 0.0 1 +ULS const_2 C2 C3 N1 C1 0.000 0.0 1 +ULS const_3 C4 C1 N1 C3 180.000 0.0 1 +ULS sp2_sp3_1 C2 C8 C9 C5 180.000 20.0 6 +ULS const_4 C6 C7 C8 C9 0.000 0.0 1 +ULS sp3_sp3_1 C6 C5 C9 C8 -60.000 10.0 3 +ULS sp3_sp3_2 C9 C5 C6 O1 180.000 10.0 3 +ULS sp2_sp3_2 C8 C7 C6 O1 120.000 20.0 6 +ULS const_5 C4 C1 C7 C6 0.000 0.0 1 +ULS sp3_sp3_3 C5 C6 O1 H10 180.000 10.0 3 +ULS sp2_sp3_3 C7 C1 C4 F2 150.000 20.0 6 +ULS const_6 C11 C10 C15 C16 180.000 0.0 1 +ULS const_7 C13 C14 C15 C16 180.000 0.0 1 +ULS const_8 C15 C10 C11 F4 180.000 0.0 1 +ULS const_9 O2 C13 C14 C15 180.000 0.0 1 +ULS const_10 C11 C12 C13 O2 180.000 0.0 1 +ULS sp2_sp2_1 C12 C13 O2 C2 180.000 5.0 2 +ULS const_11 F4 C11 C12 C13 180.000 0.0 1 +ULS sp2_sp2_2 C8 C2 O2 C13 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -218,17 +257,17 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ULS plan-1 C1 0.020 -ULS plan-1 C2 0.020 -ULS plan-1 C3 0.020 -ULS plan-1 C4 0.020 -ULS plan-1 C6 0.020 -ULS plan-1 C7 0.020 -ULS plan-1 C8 0.020 -ULS plan-1 C9 0.020 -ULS plan-1 H4 0.020 -ULS plan-1 N1 0.020 -ULS plan-1 O2 0.020 +ULS plan-1 C1 0.020 +ULS plan-1 C2 0.020 +ULS plan-1 C3 0.020 +ULS plan-1 C4 0.020 +ULS plan-1 C6 0.020 +ULS plan-1 C7 0.020 +ULS plan-1 C8 0.020 +ULS plan-1 C9 0.020 +ULS plan-1 H4 0.020 +ULS plan-1 N1 0.020 +ULS plan-1 O2 0.020 ULS plan-2 C10 0.020 ULS plan-2 C11 0.020 ULS plan-2 C12 0.020 @@ -236,11 +275,34 @@ ULS plan-2 C13 0.020 ULS plan-2 C14 0.020 ULS plan-2 C15 0.020 ULS plan-2 C16 0.020 -ULS plan-2 F4 0.020 -ULS plan-2 H1 0.020 -ULS plan-2 H2 0.020 -ULS plan-2 H3 0.020 -ULS plan-2 O2 0.020 +ULS plan-2 F4 0.020 +ULS plan-2 H1 0.020 +ULS plan-2 H2 0.020 +ULS plan-2 H3 0.020 +ULS plan-2 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ULS ring-1 C2 YES +ULS ring-1 C3 YES +ULS ring-1 N1 YES +ULS ring-1 C8 YES +ULS ring-1 C7 YES +ULS ring-1 C1 YES +ULS ring-2 C8 NO +ULS ring-2 C9 NO +ULS ring-2 C5 NO +ULS ring-2 C7 NO +ULS ring-2 C6 NO +ULS ring-3 C15 YES +ULS ring-3 C10 YES +ULS ring-3 C14 YES +ULS ring-3 C13 YES +ULS ring-3 C12 YES +ULS ring-3 C11 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -248,20 +310,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -ULS SMILES ACDLabs 12.01 N#Cc1cc(cc(c1)Oc2cnc(c3c2CCC3O)C(F)(F)F)F -ULS InChI InChI 1.03 InChI=1S/C16H10F4N2O2/c17-9-3-8(6-21)4-10(5-9)24-13-7-22-15(16(18,19)20)14-11(13)1-2-12(14)23/h3-5,7,12,23H,1-2H2/t12-/m1/s1 -ULS InChIKey InChI 1.03 QJVMUDSPENWIOV-GFCCVEGCSA-N -ULS SMILES_CANONICAL CACTVS 3.385 O[C@@H]1CCc2c(Oc3cc(F)cc(c3)C#N)cnc(c12)C(F)(F)F -ULS SMILES CACTVS 3.385 O[CH]1CCc2c(Oc3cc(F)cc(c3)C#N)cnc(c12)C(F)(F)F -ULS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1c(cc(cc1Oc2cnc(c3c2CC[C@H]3O)C(F)(F)F)F)C#N -ULS SMILES "OpenEye OEToolkits" 2.0.7 c1c(cc(cc1Oc2cnc(c3c2CCC3O)C(F)(F)F)F)C#N +ULS SMILES ACDLabs 12.01 "N#Cc1cc(cc(c1)Oc2cnc(c3c2CCC3O)C(F)(F)F)F" +ULS InChI InChI 1.03 "InChI=1S/C16H10F4N2O2/c17-9-3-8(6-21)4-10(5-9)24-13-7-22-15(16(18,19)20)14-11(13)1-2-12(14)23/h3-5,7,12,23H,1-2H2/t12-/m1/s1" +ULS InChIKey InChI 1.03 QJVMUDSPENWIOV-GFCCVEGCSA-N +ULS SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1CCc2c(Oc3cc(F)cc(c3)C#N)cnc(c12)C(F)(F)F" +ULS SMILES CACTVS 3.385 "O[CH]1CCc2c(Oc3cc(F)cc(c3)C#N)cnc(c12)C(F)(F)F" +ULS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cc(cc1Oc2cnc(c3c2CC[C@H]3O)C(F)(F)F)F)C#N" +ULS SMILES "OpenEye OEToolkits" 2.0.7 "c1c(cc(cc1Oc2cnc(c3c2CCC3O)C(F)(F)F)F)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ULS acedrg 243 "dictionary generator" -ULS acedrg_database 11 "data source" -ULS rdkit 2017.03.2 "Chemoinformatics tool" -ULS refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ULS acedrg 326 "dictionary generator" +ULS acedrg_database 12 "data source" +ULS rdkit 2023.03.3 "Chemoinformatics tool" +ULS servalcat 0.4.120 'optimization tool' diff --git a/u/UMV.cif b/u/UMV.cif index 3dc96e3fb..1b1e0d0db 100644 --- a/u/UMV.cif +++ b/u/UMV.cif @@ -13,144 +13,209 @@ data_comp_UMV loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -UMV C1 C CR16 0 845.283 -25.003 141.018 -UMV O1 O O2 0 843.546 -25.863 144.138 -UMV C2 C CR6 0 844.340 -25.541 141.890 -UMV N1 N NR6 0 841.000 -27.763 141.024 -UMV O2 O O2 0 843.262 -26.293 141.502 -UMV N2 N NR6 0 841.310 -30.060 140.744 -UMV C3 C CR6 0 844.483 -25.318 143.264 -UMV C4 C CR16 0 845.540 -24.577 143.743 -UMV C5 C CR16 0 846.475 -24.041 142.861 -UMV C6 C CR16 0 846.347 -24.252 141.509 -UMV C7 C CH2 0 842.487 -25.846 140.386 -UMV C8 C CH2 0 841.078 -26.374 140.518 -UMV C9 C CR6 0 841.416 -28.800 140.197 -UMV C10 C CR6 0 840.841 -30.386 142.005 -UMV C11 C CR16 0 840.431 -29.260 142.794 -UMV C12 C CR16 0 840.523 -28.017 142.286 -UMV C13 C CR6 0 842.268 -25.363 144.402 -UMV C14 C CR6 0 841.436 -26.152 145.202 -UMV C15 C CR66 0 840.098 -25.667 145.498 -UMV C16 C CR66 0 839.680 -24.393 144.959 -UMV C17 C CR6 0 840.588 -23.635 144.145 -UMV C18 C CR16 0 841.845 -24.133 143.892 -UMV C19 C CR16 0 839.181 -26.397 146.299 -UMV C20 C CR6 0 837.914 -25.918 146.568 -UMV C21 C CR16 0 837.518 -24.682 146.042 -UMV C22 C CR16 0 838.363 -23.939 145.264 -UMV O3 O O 0 841.848 -28.629 139.065 -UMV O4 O O 0 840.805 -31.566 142.355 -UMV C23 C CSP 0 837.007 -26.683 147.385 -UMV N3 N NSP 0 836.297 -27.314 148.032 -UMV C24 C CH3 0 841.967 -27.473 145.717 -UMV C25 C CH2 0 840.200 -22.295 143.558 -UMV C26 C C 0 840.171 -21.164 144.549 -UMV O5 O O2 0 841.388 -20.895 145.005 -UMV C27 C CH3 0 841.670 -21.234 146.384 -UMV O6 O O 0 839.192 -20.566 144.898 -UMV H1 H H 0 845.198 -25.146 140.091 -UMV H2 H H 0 841.574 -30.733 140.224 -UMV H3 H H 0 845.629 -24.432 144.669 -UMV H4 H H 0 847.196 -23.533 143.195 -UMV H5 H H 0 846.980 -23.889 140.911 -UMV H6 H H 0 842.887 -26.174 139.542 -UMV H7 H H 0 842.466 -24.856 140.356 -UMV H8 H H 0 840.576 -25.782 141.122 -UMV H9 H H 0 840.642 -26.334 139.638 -UMV H10 H H 0 840.100 -29.390 143.659 -UMV H11 H H 0 840.250 -27.299 142.815 -UMV H12 H H 0 842.413 -23.637 143.371 -UMV H13 H H 0 839.429 -27.226 146.659 -UMV H14 H H 0 836.651 -24.353 146.226 -UMV H15 H H 0 838.062 -23.114 144.929 -UMV H16 H H 0 841.313 -27.927 146.256 -UMV H17 H H 0 842.762 -27.315 146.256 -UMV H18 H H 0 842.204 -28.043 144.965 -UMV H19 H H 0 839.321 -22.365 143.148 -UMV H20 H H 0 840.828 -22.059 142.855 -UMV H21 H H 0 841.550 -22.189 146.514 -UMV H22 H H 0 841.064 -20.749 146.967 -UMV H23 H H 0 842.585 -20.991 146.595 +UMV C1 C1 C CR16 0 1.141 -3.101 -0.713 +UMV O1 O1 O O 0 -0.018 0.324 -0.206 +UMV C2 C2 C CR6 0 1.144 -1.746 -0.384 +UMV N1 N1 N NH0 0 5.570 -2.461 -0.307 +UMV O2 O2 O O 0 2.176 -1.011 0.157 +UMV N2 N2 N NH1 0 7.770 -2.675 0.439 +UMV C3 C3 C CR6 0 -0.055 -1.042 -0.526 +UMV C4 C4 C CR16 0 -1.163 -1.643 -1.093 +UMV C5 C5 C CR16 0 -1.132 -2.987 -1.421 +UMV C6 C6 C CR16 0 0.011 -3.706 -1.241 +UMV C7 C7 C CH2 0 3.434 -1.543 0.623 +UMV C8 C8 C CH2 0 4.365 -1.644 -0.569 +UMV C9 C9 C CR6 0 6.696 -1.843 0.230 +UMV C10 C10 C CR6 0 7.837 -4.028 0.171 +UMV C11 C11 C CR16 0 6.634 -4.579 -0.382 +UMV C12 C12 C CR16 0 5.581 -3.798 -0.594 +UMV C13 C13 C CR6 0 -1.028 1.219 0.174 +UMV C14 C14 C CR6 0 -0.920 2.551 -0.232 +UMV C15 C15 C CR66 0 -1.990 3.471 0.132 +UMV C16 C16 C CR66 0 -3.121 2.980 0.869 +UMV C17 C17 C CR6 0 -3.159 1.592 1.231 +UMV C18 C18 C CR16 0 -2.155 0.777 0.863 +UMV C19 C19 C CR16 0 -1.963 4.858 -0.219 +UMV C20 C20 C CR6 0 -2.986 5.702 0.130 +UMV C21 C21 C CR16 0 -4.093 5.216 0.854 +UMV C22 C22 C CR16 0 -4.154 3.902 1.209 +UMV O3 O3 O O 0 6.743 -0.654 0.507 +UMV O4 O4 O O 0 8.874 -4.650 0.411 +UMV C23 C23 C CSP 0 -2.936 7.097 -0.238 +UMV N3 N3 N NSP 0 -2.897 8.201 -0.529 +UMV C24 C24 C CH3 0 0.287 3.023 -1.005 +UMV C25 C25 C CH2 0 -4.309 0.976 2.001 +UMV C26 C26 C C 0 -5.483 0.603 1.135 +UMV O5 O5 O O 0 -5.185 -0.465 0.395 +UMV C27 C27 C CH3 0 -6.096 -1.076 -0.556 +UMV O6 O6 O O 0 -6.539 1.175 1.108 +UMV H1 H1 H H 0 1.925 -3.612 -0.601 +UMV H2 H2 H H 0 8.481 -2.301 0.777 +UMV H3 H3 H H 0 -1.957 -1.153 -1.213 +UMV H4 H4 H H 0 -1.903 -3.400 -1.778 +UMV H5 H5 H H 0 0.035 -4.621 -1.472 +UMV H6 H6 H H 0 3.818 -0.938 1.304 +UMV H7 H7 H H 0 3.300 -2.431 1.035 +UMV H8 H8 H H 0 4.634 -0.744 -0.840 +UMV H9 H9 H H 0 3.874 -2.036 -1.320 +UMV H10 H10 H H 0 6.592 -5.493 -0.595 +UMV H11 H11 H H 0 4.810 -4.182 -0.955 +UMV H12 H12 H H 0 -2.205 -0.126 1.120 +UMV H13 H13 H H 0 -1.232 5.204 -0.707 +UMV H14 H14 H H 0 -4.796 5.798 1.096 +UMV H15 H15 H H 0 -4.904 3.607 1.689 +UMV H16 H16 H H 0 0.004 3.453 -1.827 +UMV H17 H17 H H 0 0.866 2.282 -1.229 +UMV H18 H18 H H 0 0.787 3.661 -0.471 +UMV H19 H19 H H 0 -4.608 1.595 2.688 +UMV H20 H20 H H 0 -4.000 0.176 2.458 +UMV H21 H21 H H 0 -6.887 -1.389 -0.088 +UMV H22 H22 H H 0 -5.655 -1.826 -0.988 +UMV H23 H23 H H 0 -6.352 -0.420 -1.225 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +UMV C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +UMV O1 O(C[6a]C[6a]2)2 +UMV C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,2|H<1>} +UMV N1 N[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CCHH){1|C<3>,2|H<1>} +UMV O2 O(C[6a]C[6a]2)(CCHH) +UMV N2 N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +UMV C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC[6a]){1|C<3>,2|H<1>} +UMV C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +UMV C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +UMV C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +UMV C7 C(CN[6a]HH)(OC[6a])(H)2 +UMV C8 C(N[6a]C[6a]2)(CHHO)(H)2 +UMV C9 C[6a](N[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|O<1>} +UMV C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +UMV C11 C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +UMV C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(H){1|N<3>,2|O<1>} +UMV C13 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(OC[6a]){1|C<4>,2|C<3>} +UMV C14 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CH3){2|H<1>,3|C<3>} +UMV C15 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){1|C<2>,1|C<4>,1|H<1>,1|O<2>,2|C<3>} +UMV C16 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,3|H<1>} +UMV C17 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){1|H<1>,1|O<2>,3|C<3>} +UMV C18 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]O)(H){1|C<4>,2|C<3>} +UMV C19 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,3|C<3>} +UMV C20 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CN){1|H<1>,2|C<3>} +UMV C21 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +UMV C22 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|C<4>,3|C<3>} +UMV O3 O(C[6a]N[6a]2) +UMV O4 O(C[6a]C[6a]N[6a]) +UMV C23 C(C[6a]C[6a]2)(N) +UMV N3 N(CC[6a]) +UMV C24 C(C[6a]C[6a,6a]C[6a])(H)3 +UMV C25 C(C[6a]C[6a,6a]C[6a])(COO)(H)2 +UMV C26 C(CC[6a]HH)(OC)(O) +UMV O5 O(CH3)(CCO) +UMV C27 C(OC)(H)3 +UMV O6 O(CCO) +UMV H1 H(C[6a]C[6a]2) +UMV H2 H(N[6a]C[6a]2) +UMV H3 H(C[6a]C[6a]2) +UMV H4 H(C[6a]C[6a]2) +UMV H5 H(C[6a]C[6a]2) +UMV H6 H(CCHO) +UMV H7 H(CCHO) +UMV H8 H(CN[6a]CH) +UMV H9 H(CN[6a]CH) +UMV H10 H(C[6a]C[6a]2) +UMV H11 H(C[6a]C[6a]N[6a]) +UMV H12 H(C[6a]C[6a]2) +UMV H13 H(C[6a]C[6a,6a]C[6a]) +UMV H14 H(C[6a]C[6a]2) +UMV H15 H(C[6a]C[6a,6a]C[6a]) +UMV H16 H(CC[6a]HH) +UMV H17 H(CC[6a]HH) +UMV H18 H(CC[6a]HH) +UMV H19 H(CC[6a]CH) +UMV H20 H(CC[6a]CH) +UMV H21 H(CHHO) +UMV H22 H(CHHO) +UMV H23 H(CHHO) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -UMV C9 O3 DOUBLE n 1.222 0.0104 1.222 0.0104 -UMV C7 C8 SINGLE n 1.504 0.0170 1.504 0.0170 -UMV N1 C8 SINGLE n 1.471 0.0138 1.471 0.0138 -UMV N1 C9 SINGLE y 1.383 0.0100 1.383 0.0100 -UMV N2 C9 SINGLE y 1.373 0.0104 1.373 0.0104 -UMV O2 C7 SINGLE n 1.427 0.0103 1.427 0.0103 -UMV N1 C12 SINGLE y 1.367 0.0110 1.367 0.0110 -UMV N2 C10 SINGLE y 1.381 0.0100 1.381 0.0100 -UMV C11 C12 DOUBLE y 1.343 0.0119 1.343 0.0119 -UMV C2 O2 SINGLE n 1.367 0.0100 1.367 0.0100 -UMV C1 C2 DOUBLE y 1.386 0.0100 1.386 0.0100 -UMV C1 C6 SINGLE y 1.390 0.0100 1.390 0.0100 -UMV C10 C11 SINGLE y 1.434 0.0100 1.434 0.0100 -UMV C10 O4 DOUBLE n 1.231 0.0100 1.231 0.0100 -UMV C2 C3 SINGLE y 1.392 0.0100 1.392 0.0100 -UMV C5 C6 DOUBLE y 1.373 0.0107 1.373 0.0107 -UMV O1 C3 SINGLE n 1.389 0.0100 1.389 0.0100 -UMV C3 C4 DOUBLE y 1.372 0.0100 1.372 0.0100 -UMV C4 C5 SINGLE y 1.390 0.0100 1.390 0.0100 -UMV O1 C13 SINGLE n 1.388 0.0129 1.388 0.0129 -UMV C13 C18 SINGLE y 1.387 0.0131 1.387 0.0131 -UMV C17 C18 DOUBLE y 1.371 0.0109 1.371 0.0109 -UMV C17 C25 SINGLE n 1.509 0.0100 1.509 0.0100 -UMV C25 C26 SINGLE n 1.504 0.0100 1.504 0.0100 -UMV C13 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 -UMV C16 C17 SINGLE y 1.423 0.0118 1.423 0.0118 -UMV C14 C24 SINGLE n 1.504 0.0124 1.504 0.0124 -UMV C14 C15 SINGLE y 1.429 0.0140 1.429 0.0140 -UMV C26 O6 DOUBLE n 1.199 0.0102 1.199 0.0102 -UMV C26 O5 SINGLE n 1.327 0.0100 1.327 0.0100 -UMV C15 C16 DOUBLE y 1.430 0.0125 1.430 0.0125 +UMV C9 O3 DOUBLE n 1.221 0.0110 1.221 0.0110 +UMV C7 C8 SINGLE n 1.508 0.0133 1.508 0.0133 +UMV N1 C8 SINGLE n 1.472 0.0100 1.472 0.0100 +UMV N1 C9 SINGLE y 1.381 0.0163 1.381 0.0163 +UMV N2 C9 SINGLE y 1.375 0.0100 1.375 0.0100 +UMV O2 C7 SINGLE n 1.431 0.0120 1.431 0.0120 +UMV N1 C12 SINGLE y 1.364 0.0100 1.364 0.0100 +UMV N2 C10 SINGLE y 1.382 0.0100 1.382 0.0100 +UMV C11 C12 DOUBLE y 1.327 0.0100 1.327 0.0100 +UMV C2 O2 SINGLE n 1.366 0.0103 1.366 0.0103 +UMV C1 C2 DOUBLE y 1.386 0.0102 1.386 0.0102 +UMV C1 C6 SINGLE y 1.389 0.0128 1.389 0.0128 +UMV C10 C11 SINGLE y 1.435 0.0100 1.435 0.0100 +UMV C10 O4 DOUBLE n 1.233 0.0100 1.233 0.0100 +UMV C2 C3 SINGLE y 1.391 0.0100 1.391 0.0100 +UMV C5 C6 DOUBLE y 1.371 0.0139 1.371 0.0139 +UMV O1 C3 SINGLE n 1.394 0.0100 1.394 0.0100 +UMV C3 C4 DOUBLE y 1.373 0.0138 1.373 0.0138 +UMV C4 C5 SINGLE y 1.389 0.0128 1.389 0.0128 +UMV O1 C13 SINGLE n 1.392 0.0100 1.392 0.0100 +UMV C13 C18 SINGLE y 1.390 0.0100 1.390 0.0100 +UMV C17 C18 DOUBLE y 1.343 0.0100 1.343 0.0100 +UMV C17 C25 SINGLE n 1.508 0.0100 1.508 0.0100 +UMV C25 C26 SINGLE n 1.505 0.0100 1.505 0.0100 +UMV C13 C14 DOUBLE y 1.393 0.0100 1.393 0.0100 +UMV C16 C17 SINGLE y 1.421 0.0128 1.421 0.0128 +UMV C14 C24 SINGLE n 1.504 0.0100 1.504 0.0100 +UMV C14 C15 SINGLE y 1.443 0.0140 1.443 0.0140 +UMV C26 O6 DOUBLE n 1.199 0.0100 1.199 0.0100 +UMV C26 O5 SINGLE n 1.329 0.0100 1.329 0.0100 +UMV C15 C16 DOUBLE y 1.431 0.0100 1.431 0.0100 UMV C16 C22 SINGLE y 1.419 0.0100 1.419 0.0100 -UMV C15 C19 SINGLE y 1.410 0.0105 1.410 0.0105 -UMV O5 C27 SINGLE n 1.447 0.0130 1.447 0.0130 -UMV C21 C22 DOUBLE y 1.366 0.0125 1.366 0.0125 -UMV C19 C20 DOUBLE y 1.378 0.0100 1.378 0.0100 -UMV C20 C21 SINGLE y 1.399 0.0124 1.399 0.0124 -UMV C20 C23 SINGLE n 1.440 0.0102 1.440 0.0102 -UMV C23 N3 TRIPLE n 1.149 0.0200 1.149 0.0200 -UMV C1 H1 SINGLE n 1.082 0.0130 0.942 0.0174 -UMV N2 H2 SINGLE n 1.016 0.0100 0.889 0.0200 -UMV C4 H3 SINGLE n 1.082 0.0130 0.942 0.0174 -UMV C5 H4 SINGLE n 1.082 0.0130 0.943 0.0183 -UMV C6 H5 SINGLE n 1.082 0.0130 0.943 0.0183 -UMV C7 H6 SINGLE n 1.089 0.0100 0.990 0.0100 -UMV C7 H7 SINGLE n 1.089 0.0100 0.990 0.0100 -UMV C8 H8 SINGLE n 1.089 0.0100 0.983 0.0100 -UMV C8 H9 SINGLE n 1.089 0.0100 0.983 0.0100 -UMV C11 H10 SINGLE n 1.082 0.0130 0.935 0.0100 -UMV C12 H11 SINGLE n 1.082 0.0130 0.933 0.0100 -UMV C18 H12 SINGLE n 1.082 0.0130 0.918 0.0200 -UMV C19 H13 SINGLE n 1.082 0.0130 0.945 0.0200 -UMV C21 H14 SINGLE n 1.082 0.0130 0.945 0.0184 -UMV C22 H15 SINGLE n 1.082 0.0130 0.943 0.0175 -UMV C24 H16 SINGLE n 1.089 0.0100 0.973 0.0200 -UMV C24 H17 SINGLE n 1.089 0.0100 0.973 0.0200 -UMV C24 H18 SINGLE n 1.089 0.0100 0.973 0.0200 -UMV C25 H19 SINGLE n 1.089 0.0100 0.972 0.0100 -UMV C25 H20 SINGLE n 1.089 0.0100 0.972 0.0100 -UMV C27 H21 SINGLE n 1.089 0.0100 0.970 0.0175 -UMV C27 H22 SINGLE n 1.089 0.0100 0.970 0.0175 -UMV C27 H23 SINGLE n 1.089 0.0100 0.970 0.0175 +UMV C15 C19 SINGLE y 1.420 0.0134 1.420 0.0134 +UMV O5 C27 SINGLE n 1.447 0.0133 1.447 0.0133 +UMV C21 C22 DOUBLE y 1.364 0.0100 1.364 0.0100 +UMV C19 C20 DOUBLE y 1.374 0.0100 1.374 0.0100 +UMV C20 C21 SINGLE y 1.414 0.0100 1.414 0.0100 +UMV C20 C23 SINGLE n 1.443 0.0100 1.443 0.0100 +UMV C23 N3 TRIPLE n 1.143 0.0104 1.143 0.0104 +UMV C1 H1 SINGLE n 1.085 0.0150 0.943 0.0190 +UMV N2 H2 SINGLE n 1.013 0.0120 0.872 0.0200 +UMV C4 H3 SINGLE n 1.085 0.0150 0.943 0.0190 +UMV C5 H4 SINGLE n 1.085 0.0150 0.944 0.0200 +UMV C6 H5 SINGLE n 1.085 0.0150 0.944 0.0200 +UMV C7 H6 SINGLE n 1.092 0.0100 0.988 0.0100 +UMV C7 H7 SINGLE n 1.092 0.0100 0.988 0.0100 +UMV C8 H8 SINGLE n 1.092 0.0100 0.978 0.0135 +UMV C8 H9 SINGLE n 1.092 0.0100 0.978 0.0135 +UMV C11 H10 SINGLE n 1.085 0.0150 0.939 0.0100 +UMV C12 H11 SINGLE n 1.085 0.0150 0.934 0.0100 +UMV C18 H12 SINGLE n 1.085 0.0150 0.942 0.0153 +UMV C19 H13 SINGLE n 1.085 0.0150 0.945 0.0100 +UMV C21 H14 SINGLE n 1.085 0.0150 0.944 0.0182 +UMV C22 H15 SINGLE n 1.085 0.0150 0.943 0.0187 +UMV C24 H16 SINGLE n 1.092 0.0100 0.970 0.0185 +UMV C24 H17 SINGLE n 1.092 0.0100 0.970 0.0185 +UMV C24 H18 SINGLE n 1.092 0.0100 0.970 0.0185 +UMV C25 H19 SINGLE n 1.092 0.0100 0.972 0.0100 +UMV C25 H20 SINGLE n 1.092 0.0100 0.972 0.0100 +UMV C27 H21 SINGLE n 1.092 0.0100 0.971 0.0163 +UMV C27 H22 SINGLE n 1.092 0.0100 0.971 0.0163 +UMV C27 H23 SINGLE n 1.092 0.0100 0.971 0.0163 loop_ _chem_comp_angle.comp_id @@ -159,109 +224,109 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -UMV C2 C1 C6 120.251 1.50 -UMV C2 C1 H1 119.730 1.50 -UMV C6 C1 H1 120.019 1.50 -UMV C3 O1 C13 118.469 2.57 -UMV O2 C2 C1 124.866 1.50 -UMV O2 C2 C3 116.316 2.33 -UMV C1 C2 C3 118.818 1.50 -UMV C8 N1 C9 118.165 1.50 -UMV C8 N1 C12 120.778 1.50 -UMV C9 N1 C12 121.057 1.50 -UMV C7 O2 C2 117.255 1.53 -UMV C9 N2 C10 126.946 1.50 -UMV C9 N2 H2 115.970 1.50 -UMV C10 N2 H2 117.080 1.73 -UMV C2 C3 O1 117.867 2.02 -UMV C2 C3 C4 119.680 1.50 -UMV O1 C3 C4 122.453 2.43 -UMV C3 C4 C5 119.955 1.50 -UMV C3 C4 H3 119.953 1.50 -UMV C5 C4 H3 120.092 1.50 -UMV C6 C5 C4 120.648 1.50 -UMV C6 C5 H4 119.861 1.50 -UMV C4 C5 H4 119.492 1.50 -UMV C1 C6 C5 120.648 1.50 -UMV C1 C6 H5 119.492 1.50 -UMV C5 C6 H5 119.861 1.50 -UMV C8 C7 O2 107.560 1.73 -UMV C8 C7 H6 109.619 1.50 -UMV C8 C7 H7 109.619 1.50 -UMV O2 C7 H6 109.991 1.50 -UMV O2 C7 H7 109.991 1.50 -UMV H6 C7 H7 108.319 1.50 -UMV C7 C8 N1 112.567 1.89 -UMV C7 C8 H8 109.062 1.50 -UMV C7 C8 H9 109.062 1.50 -UMV N1 C8 H8 108.980 1.50 -UMV N1 C8 H9 108.980 1.50 -UMV H8 C8 H9 107.833 1.50 -UMV O3 C9 N1 122.932 1.50 -UMV O3 C9 N2 122.187 1.50 -UMV N1 C9 N2 114.881 1.50 -UMV N2 C10 C11 114.483 1.50 -UMV N2 C10 O4 119.489 1.50 -UMV C11 C10 O4 126.028 1.50 -UMV C12 C11 C10 119.971 1.50 -UMV C12 C11 H10 120.072 1.50 -UMV C10 C11 H10 119.958 1.50 -UMV N1 C12 C11 122.666 1.50 -UMV N1 C12 H11 118.649 1.50 -UMV C11 C12 H11 118.685 1.50 -UMV O1 C13 C18 119.976 3.00 -UMV O1 C13 C14 118.448 1.78 -UMV C18 C13 C14 121.576 1.50 -UMV C13 C14 C24 120.950 1.50 -UMV C13 C14 C15 119.039 1.50 -UMV C24 C14 C15 120.011 1.70 -UMV C14 C15 C16 119.700 1.50 -UMV C14 C15 C19 120.875 1.50 -UMV C16 C15 C19 119.425 1.50 -UMV C17 C16 C15 119.700 1.50 -UMV C17 C16 C22 121.665 1.50 -UMV C15 C16 C22 118.635 1.50 -UMV C18 C17 C25 120.416 1.50 -UMV C18 C17 C16 119.267 1.50 -UMV C25 C17 C16 120.316 1.50 -UMV C13 C18 C17 120.718 1.50 -UMV C13 C18 H12 120.075 1.50 -UMV C17 C18 H12 119.207 1.50 -UMV C15 C19 C20 120.835 1.50 -UMV C15 C19 H13 119.535 1.50 -UMV C20 C19 H13 119.631 1.50 -UMV C19 C20 C21 119.121 1.50 -UMV C19 C20 C23 120.413 1.50 -UMV C21 C20 C23 120.465 1.50 -UMV C22 C21 C20 121.066 1.50 -UMV C22 C21 H14 119.293 1.50 -UMV C20 C21 H14 119.641 1.50 -UMV C16 C22 C21 120.919 1.50 -UMV C16 C22 H15 119.449 1.50 -UMV C21 C22 H15 119.633 1.50 -UMV C20 C23 N3 177.968 1.50 -UMV C14 C24 H16 109.749 1.50 -UMV C14 C24 H17 109.749 1.50 -UMV C14 C24 H18 109.749 1.50 -UMV H16 C24 H17 109.180 1.50 -UMV H16 C24 H18 109.180 1.50 -UMV H17 C24 H18 109.180 1.50 -UMV C17 C25 C26 114.088 1.74 -UMV C17 C25 H19 109.024 1.50 -UMV C17 C25 H20 109.024 1.50 -UMV C26 C25 H19 108.101 1.50 -UMV C26 C25 H20 108.101 1.50 -UMV H19 C25 H20 107.692 1.50 -UMV C25 C26 O6 125.685 1.50 -UMV C25 C26 O5 111.030 1.50 -UMV O6 C26 O5 123.285 1.50 -UMV C26 O5 C27 116.810 1.94 -UMV O5 C27 H21 109.367 1.50 -UMV O5 C27 H22 109.367 1.50 -UMV O5 C27 H23 109.367 1.50 -UMV H21 C27 H22 109.532 1.53 -UMV H21 C27 H23 109.532 1.53 -UMV H22 C27 H23 109.532 1.53 +UMV C2 C1 C6 120.069 1.50 +UMV C2 C1 H1 119.799 1.50 +UMV C6 C1 H1 120.131 1.50 +UMV C3 O1 C13 118.073 3.00 +UMV O2 C2 C1 125.009 2.84 +UMV O2 C2 C3 116.489 1.50 +UMV C1 C2 C3 118.502 1.50 +UMV C8 N1 C9 118.246 1.50 +UMV C8 N1 C12 120.745 1.50 +UMV C9 N1 C12 121.008 1.50 +UMV C7 O2 C2 117.353 2.02 +UMV C9 N2 C10 126.957 1.50 +UMV C9 N2 H2 115.864 2.73 +UMV C10 N2 H2 117.183 3.00 +UMV C2 C3 O1 117.555 3.00 +UMV C2 C3 C4 120.885 1.50 +UMV O1 C3 C4 121.560 3.00 +UMV C3 C4 C5 119.598 1.50 +UMV C3 C4 H3 120.153 1.50 +UMV C5 C4 H3 120.249 1.50 +UMV C6 C5 C4 120.473 1.50 +UMV C6 C5 H4 119.959 1.50 +UMV C4 C5 H4 119.569 1.50 +UMV C1 C6 C5 120.473 1.50 +UMV C1 C6 H5 119.569 1.50 +UMV C5 C6 H5 119.959 1.50 +UMV C8 C7 O2 106.136 1.50 +UMV C8 C7 H6 110.465 1.50 +UMV C8 C7 H7 110.465 1.50 +UMV O2 C7 H6 109.849 1.50 +UMV O2 C7 H7 109.849 1.50 +UMV H6 C7 H7 108.657 1.50 +UMV C7 C8 N1 112.456 2.03 +UMV C7 C8 H8 109.172 1.50 +UMV C7 C8 H9 109.172 1.50 +UMV N1 C8 H8 108.972 1.50 +UMV N1 C8 H9 108.972 1.50 +UMV H8 C8 H9 107.892 1.50 +UMV O3 C9 N1 122.959 1.50 +UMV O3 C9 N2 122.243 1.50 +UMV N1 C9 N2 114.799 1.50 +UMV N2 C10 C11 114.496 1.50 +UMV N2 C10 O4 119.668 1.50 +UMV C11 C10 O4 125.836 1.50 +UMV C12 C11 C10 119.994 1.50 +UMV C12 C11 H10 120.078 1.50 +UMV C10 C11 H10 119.928 1.50 +UMV N1 C12 C11 122.741 1.50 +UMV N1 C12 H11 118.629 1.50 +UMV C11 C12 H11 118.630 1.50 +UMV O1 C13 C18 120.016 3.00 +UMV O1 C13 C14 118.577 3.00 +UMV C18 C13 C14 121.407 1.50 +UMV C13 C14 C24 121.041 1.77 +UMV C13 C14 C15 118.864 1.50 +UMV C24 C14 C15 120.094 2.86 +UMV C14 C15 C16 119.737 1.50 +UMV C14 C15 C19 121.852 1.71 +UMV C16 C15 C19 118.412 1.50 +UMV C17 C16 C15 119.474 1.50 +UMV C17 C16 C22 122.070 1.71 +UMV C15 C16 C22 118.456 1.50 +UMV C18 C17 C25 120.371 2.27 +UMV C18 C17 C16 119.161 1.50 +UMV C25 C17 C16 120.468 1.50 +UMV C13 C18 C17 121.358 1.50 +UMV C13 C18 H12 119.757 1.50 +UMV C17 C18 H12 118.885 1.50 +UMV C15 C19 C20 120.933 1.50 +UMV C15 C19 H13 119.136 1.50 +UMV C20 C19 H13 119.930 1.50 +UMV C19 C20 C21 120.577 1.50 +UMV C19 C20 C23 120.125 1.50 +UMV C21 C20 C23 119.290 1.50 +UMV C22 C21 C20 120.292 1.50 +UMV C22 C21 H14 119.605 1.50 +UMV C20 C21 H14 120.103 1.50 +UMV C16 C22 C21 121.338 1.50 +UMV C16 C22 H15 119.242 1.50 +UMV C21 C22 H15 119.420 1.50 +UMV C20 C23 N3 180.000 3.00 +UMV C14 C24 H16 109.710 1.50 +UMV C14 C24 H17 109.710 1.50 +UMV C14 C24 H18 109.710 1.50 +UMV H16 C24 H17 109.207 2.17 +UMV H16 C24 H18 109.207 2.17 +UMV H17 C24 H18 109.207 2.17 +UMV C17 C25 C26 113.758 1.50 +UMV C17 C25 H19 108.706 1.50 +UMV C17 C25 H20 108.706 1.50 +UMV C26 C25 H19 108.715 1.50 +UMV C26 C25 H20 108.715 1.50 +UMV H19 C25 H20 107.616 1.50 +UMV C25 C26 O6 125.811 1.50 +UMV C25 C26 O5 111.007 1.97 +UMV O6 C26 O5 123.181 1.50 +UMV C26 O5 C27 116.542 3.00 +UMV O5 C27 H21 109.391 1.50 +UMV O5 C27 H22 109.391 1.50 +UMV O5 C27 H23 109.391 1.50 +UMV H21 C27 H22 109.526 2.98 +UMV H21 C27 H23 109.526 2.98 +UMV H22 C27 H23 109.526 2.98 loop_ _chem_comp_tor.comp_id @@ -273,93 +338,128 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -UMV const_58 C6 C1 C2 O2 180.000 10.0 2 -UMV const_81 C2 C1 C6 C5 0.000 10.0 2 -UMV sp3_sp3_1 O2 C7 C8 N1 180.000 10.0 3 -UMV const_15 O4 C10 C11 C12 180.000 10.0 2 -UMV const_17 C10 C11 C12 N1 0.000 10.0 2 -UMV const_88 O1 C13 C14 C24 0.000 10.0 2 -UMV const_23 O1 C13 C18 C17 180.000 10.0 2 -UMV const_39 C24 C14 C15 C16 180.000 10.0 2 -UMV sp2_sp3_19 C13 C14 C24 H16 150.000 10.0 6 -UMV const_33 C14 C15 C16 C17 0.000 10.0 2 -UMV const_91 C14 C15 C19 C20 180.000 10.0 2 -UMV const_30 C15 C16 C17 C25 180.000 10.0 2 -UMV const_43 C17 C16 C22 C21 180.000 10.0 2 -UMV sp2_sp2_5 C18 C13 O1 C3 180.000 5.0 2 -UMV sp2_sp2_3 C2 C3 O1 C13 180.000 5.0 2 -UMV const_27 C25 C17 C18 C13 180.000 10.0 2 -UMV sp2_sp3_8 C18 C17 C25 C26 -90.000 10.0 6 -UMV const_54 C15 C19 C20 C23 180.000 10.0 2 -UMV const_51 C23 C20 C21 C22 180.000 10.0 2 -UMV other_tor_1 N3 C23 C20 C19 90.000 10.0 1 -UMV const_45 C20 C21 C22 C16 0.000 10.0 2 -UMV sp2_sp2_1 C1 C2 O2 C7 180.000 5.0 2 -UMV const_64 O2 C2 C3 O1 0.000 10.0 2 -UMV sp2_sp3_14 O6 C26 C25 C17 120.000 10.0 6 -UMV sp2_sp2_7 C25 C26 O5 C27 180.000 5.0 2 -UMV sp3_sp3_14 H21 C27 O5 C26 -60.000 10.0 3 -UMV sp2_sp3_2 C9 N1 C8 C7 -90.000 10.0 6 -UMV const_sp2_sp2_4 O3 C9 N1 C8 0.000 5.0 2 -UMV const_78 C11 C12 N1 C8 180.000 10.0 2 -UMV sp3_sp3_10 C8 C7 O2 C2 180.000 10.0 3 -UMV const_sp2_sp2_7 O3 C9 N2 C10 180.000 5.0 2 -UMV const_11 O4 C10 N2 C9 180.000 10.0 2 -UMV const_67 O1 C3 C4 C5 180.000 10.0 2 -UMV const_69 C3 C4 C5 C6 0.000 10.0 2 -UMV const_73 C4 C5 C6 C1 0.000 10.0 2 +UMV const_0 C6 C1 C2 O2 180.000 0.0 1 +UMV const_1 C2 C1 C6 C5 0.000 0.0 1 +UMV sp3_sp3_1 O2 C7 C8 N1 180.000 10.0 3 +UMV const_2 O4 C10 C11 C12 180.000 0.0 1 +UMV const_3 C10 C11 C12 N1 0.000 0.0 1 +UMV const_4 O1 C13 C14 C24 0.000 0.0 1 +UMV const_5 O1 C13 C18 C17 180.000 0.0 1 +UMV const_6 C24 C14 C15 C16 180.000 0.0 1 +UMV sp2_sp3_1 C13 C14 C24 H16 150.000 20.0 6 +UMV const_7 C14 C15 C16 C17 0.000 0.0 1 +UMV const_8 C14 C15 C19 C20 180.000 0.0 1 +UMV const_9 C15 C16 C17 C25 180.000 0.0 1 +UMV const_10 C17 C16 C22 C21 180.000 0.0 1 +UMV sp2_sp2_1 C18 C13 O1 C3 180.000 5.0 2 +UMV sp2_sp2_2 C2 C3 O1 C13 180.000 5.0 2 +UMV const_11 C25 C17 C18 C13 180.000 0.0 1 +UMV sp2_sp3_2 C18 C17 C25 C26 -90.000 20.0 6 +UMV const_12 C15 C19 C20 C23 180.000 0.0 1 +UMV const_13 C23 C20 C21 C22 180.000 0.0 1 +UMV const_14 C20 C21 C22 C16 0.000 0.0 1 +UMV sp2_sp2_3 C1 C2 O2 C7 180.000 5.0 2 +UMV const_15 O2 C2 C3 O1 0.000 0.0 1 +UMV sp2_sp3_3 O6 C26 C25 C17 120.000 20.0 6 +UMV sp2_sp2_4 C25 C26 O5 C27 180.000 5.0 2 +UMV sp2_sp3_4 H21 C27 O5 C26 -60.000 20.0 3 +UMV sp2_sp3_5 C9 N1 C8 C7 -90.000 20.0 6 +UMV const_16 O3 C9 N1 C8 0.000 0.0 1 +UMV const_17 C11 C12 N1 C8 180.000 0.0 1 +UMV sp2_sp3_6 C8 C7 O2 C2 180.000 20.0 3 +UMV const_18 O3 C9 N2 C10 180.000 0.0 1 +UMV const_19 O4 C10 N2 C9 180.000 0.0 1 +UMV const_20 O1 C3 C4 C5 180.000 0.0 1 +UMV const_21 C3 C4 C5 C6 0.000 0.0 1 +UMV const_22 C4 C5 C6 C1 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -UMV plan-1 C13 0.020 -UMV plan-1 C14 0.020 -UMV plan-1 C15 0.020 -UMV plan-1 C16 0.020 -UMV plan-1 C17 0.020 -UMV plan-1 C18 0.020 -UMV plan-1 C19 0.020 -UMV plan-1 C20 0.020 -UMV plan-1 C21 0.020 -UMV plan-1 C22 0.020 -UMV plan-1 C23 0.020 -UMV plan-1 C24 0.020 -UMV plan-1 C25 0.020 -UMV plan-1 H12 0.020 -UMV plan-1 H13 0.020 -UMV plan-1 H14 0.020 -UMV plan-1 H15 0.020 -UMV plan-1 O1 0.020 -UMV plan-2 C1 0.020 -UMV plan-2 C2 0.020 -UMV plan-2 C3 0.020 -UMV plan-2 C4 0.020 -UMV plan-2 C5 0.020 -UMV plan-2 C6 0.020 -UMV plan-2 H1 0.020 -UMV plan-2 H3 0.020 -UMV plan-2 H4 0.020 -UMV plan-2 H5 0.020 -UMV plan-2 O1 0.020 -UMV plan-2 O2 0.020 -UMV plan-3 C10 0.020 -UMV plan-3 C11 0.020 -UMV plan-3 C12 0.020 -UMV plan-3 C8 0.020 -UMV plan-3 C9 0.020 -UMV plan-3 H10 0.020 -UMV plan-3 H11 0.020 -UMV plan-3 H2 0.020 -UMV plan-3 N1 0.020 -UMV plan-3 N2 0.020 -UMV plan-3 O3 0.020 -UMV plan-3 O4 0.020 -UMV plan-4 C25 0.020 -UMV plan-4 C26 0.020 -UMV plan-4 O5 0.020 -UMV plan-4 O6 0.020 +UMV plan-1 C1 0.020 +UMV plan-1 C2 0.020 +UMV plan-1 C3 0.020 +UMV plan-1 C4 0.020 +UMV plan-1 C5 0.020 +UMV plan-1 C6 0.020 +UMV plan-1 H1 0.020 +UMV plan-1 H3 0.020 +UMV plan-1 H4 0.020 +UMV plan-1 H5 0.020 +UMV plan-1 O1 0.020 +UMV plan-1 O2 0.020 +UMV plan-2 C10 0.020 +UMV plan-2 C11 0.020 +UMV plan-2 C12 0.020 +UMV plan-2 C8 0.020 +UMV plan-2 C9 0.020 +UMV plan-2 H10 0.020 +UMV plan-2 H11 0.020 +UMV plan-2 H2 0.020 +UMV plan-2 N1 0.020 +UMV plan-2 N2 0.020 +UMV plan-2 O3 0.020 +UMV plan-2 O4 0.020 +UMV plan-3 C13 0.020 +UMV plan-3 C14 0.020 +UMV plan-3 C15 0.020 +UMV plan-3 C16 0.020 +UMV plan-3 C17 0.020 +UMV plan-3 C18 0.020 +UMV plan-3 C19 0.020 +UMV plan-3 C22 0.020 +UMV plan-3 C24 0.020 +UMV plan-3 C25 0.020 +UMV plan-3 H12 0.020 +UMV plan-3 O1 0.020 +UMV plan-4 C14 0.020 +UMV plan-4 C15 0.020 +UMV plan-4 C16 0.020 +UMV plan-4 C17 0.020 +UMV plan-4 C19 0.020 +UMV plan-4 C20 0.020 +UMV plan-4 C21 0.020 +UMV plan-4 C22 0.020 +UMV plan-4 C23 0.020 +UMV plan-4 H13 0.020 +UMV plan-4 H14 0.020 +UMV plan-4 H15 0.020 +UMV plan-5 C25 0.020 +UMV plan-5 C26 0.020 +UMV plan-5 O5 0.020 +UMV plan-5 O6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +UMV ring-1 C1 YES +UMV ring-1 C2 YES +UMV ring-1 C3 YES +UMV ring-1 C4 YES +UMV ring-1 C5 YES +UMV ring-1 C6 YES +UMV ring-2 N1 YES +UMV ring-2 N2 YES +UMV ring-2 C9 YES +UMV ring-2 C10 YES +UMV ring-2 C11 YES +UMV ring-2 C12 YES +UMV ring-3 C13 YES +UMV ring-3 C14 YES +UMV ring-3 C15 YES +UMV ring-3 C16 YES +UMV ring-3 C17 YES +UMV ring-3 C18 YES +UMV ring-4 C15 YES +UMV ring-4 C16 YES +UMV ring-4 C19 YES +UMV ring-4 C20 YES +UMV ring-4 C21 YES +UMV ring-4 C22 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -367,20 +467,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -UMV SMILES ACDLabs 12.01 c3c(c(Oc2c(C)c1cc(C#N)ccc1c(c2)CC(=O)OC)ccc3)OCCN4C=CC(NC4=O)=O -UMV InChI InChI 1.03 InChI=1S/C27H23N3O6/c1-17-21-13-18(16-28)7-8-20(21)19(15-26(32)34-2)14-24(17)36-23-6-4-3-5-22(23)35-12-11-30-10-9-25(31)29-27(30)33/h3-10,13-14H,11-12,15H2,1-2H3,(H,29,31,33) -UMV InChIKey InChI 1.03 NMVRVCAJVLRWGN-UHFFFAOYSA-N -UMV SMILES_CANONICAL CACTVS 3.385 COC(=O)Cc1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N -UMV SMILES CACTVS 3.385 COC(=O)Cc1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N -UMV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)CC(=O)OC)C#N -UMV SMILES "OpenEye OEToolkits" 2.0.7 Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)CC(=O)OC)C#N +UMV SMILES ACDLabs 12.01 "c3c(c(Oc2c(C)c1cc(C#N)ccc1c(c2)CC(=O)OC)ccc3)OCCN4C=CC(NC4=O)=O" +UMV InChI InChI 1.03 "InChI=1S/C27H23N3O6/c1-17-21-13-18(16-28)7-8-20(21)19(15-26(32)34-2)14-24(17)36-23-6-4-3-5-22(23)35-12-11-30-10-9-25(31)29-27(30)33/h3-10,13-14H,11-12,15H2,1-2H3,(H,29,31,33)" +UMV InChIKey InChI 1.03 NMVRVCAJVLRWGN-UHFFFAOYSA-N +UMV SMILES_CANONICAL CACTVS 3.385 "COC(=O)Cc1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N" +UMV SMILES CACTVS 3.385 "COC(=O)Cc1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N" +UMV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)CC(=O)OC)C#N" +UMV SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)CC(=O)OC)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -UMV acedrg 243 "dictionary generator" -UMV acedrg_database 11 "data source" -UMV rdkit 2017.03.2 "Chemoinformatics tool" -UMV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UMV acedrg 326 "dictionary generator" +UMV acedrg_database 12 "data source" +UMV rdkit 2023.03.3 "Chemoinformatics tool" +UMV servalcat 0.4.120 'optimization tool' diff --git a/u/UMY.cif b/u/UMY.cif index 16224907d..be49952c9 100644 --- a/u/UMY.cif +++ b/u/UMY.cif @@ -7,132 +7,188 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -UMY UMY 7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-5-fluoro-8-methylnaphthalene-2-carbonitrile NON-POLYMER 50 32 . +UMY UMY "7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-5-fluoro-8-methylnaphthalene-2-carbonitrile" NON-POLYMER 50 32 . data_comp_UMY loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -UMY CAH C CR6 0 457.462 5.962 121.906 -UMY CAI C CR66 0 458.225 5.469 122.995 -UMY CAJ C CR66 0 458.706 4.122 122.924 -UMY CAK C CR6 0 458.402 3.321 121.757 -UMY CAL C CR6 0 457.642 3.895 120.729 -UMY CAM C CR16 0 457.176 5.208 120.812 -UMY CAY C CR16 0 458.528 6.247 124.140 -UMY CAZ C CR16 0 459.269 5.722 125.165 -UMY CBA C CR6 0 459.749 4.404 125.112 -UMY CBB C CR16 0 459.470 3.620 124.008 -UMY CBC C CSP 0 460.527 3.871 126.201 -UMY NBD N NSP 0 461.125 3.447 127.086 -UMY C0P C CR16 0 455.188 0.329 120.225 -UMY C00 C CR16 0 456.852 3.808 116.030 -UMY C0D C CH2 0 454.985 1.655 117.085 -UMY C0E C CH2 0 454.141 0.856 118.046 -UMY C0K C CR6 0 455.437 -1.219 118.404 -UMY C0N C CR6 0 456.457 -1.682 120.608 -UMY C0O C CR16 0 455.909 -0.436 121.067 -UMY N0H N NR6 0 454.942 -0.027 118.922 -UMY N0M N NR6 0 456.172 -1.979 119.287 -UMY O0A O O2 0 457.335 3.140 119.598 -UMY O0B O O2 0 455.444 2.826 117.764 -UMY O0Q O O 0 455.249 -1.581 117.251 -UMY O0S O O 0 457.130 -2.466 121.278 -UMY C01 C CR16 0 458.074 4.377 115.685 -UMY C02 C CR16 0 459.051 4.536 116.638 -UMY C03 C CR16 0 458.823 4.127 117.950 -UMY C04 C CR6 0 457.614 3.565 118.301 -UMY C05 C CR6 0 456.613 3.397 117.337 -UMY C31 C CH3 0 458.901 1.897 121.666 -UMY F32 F F 0 456.987 7.242 121.941 -UMY H1 H H 0 456.666 5.569 120.107 -UMY H2 H H 0 458.217 7.135 124.199 -UMY H3 H H 0 459.459 6.258 125.920 -UMY H4 H H 0 459.797 2.736 123.982 -UMY H5 H H 0 454.842 1.135 120.543 -UMY H6 H H 0 456.182 3.698 115.377 -UMY H7 H H 0 454.443 1.909 116.297 -UMY H8 H H 0 455.751 1.110 116.776 -UMY H9 H H 0 453.504 0.310 117.534 -UMY H10 H H 0 453.618 1.475 118.602 -UMY H11 H H 0 456.054 -0.157 121.947 -UMY H12 H H 0 456.494 -2.745 118.966 -UMY H13 H H 0 458.229 4.653 114.797 -UMY H14 H H 0 459.880 4.922 116.406 -UMY H15 H H 0 459.496 4.239 118.599 -UMY H16 H H 0 459.872 1.888 121.728 -UMY H17 H H 0 458.635 1.493 120.825 -UMY H18 H H 0 458.532 1.375 122.399 +UMY CAH C1 C CR6 0 458.482 6.414 121.871 +UMY CAI C2 C CR66 0 458.760 5.713 123.058 +UMY CAJ C3 C CR66 0 458.639 4.293 123.043 +UMY CAK C4 C CR6 0 458.238 3.628 121.809 +UMY CAL C5 C CR6 0 457.966 4.413 120.682 +UMY CAM C6 C CR16 0 458.117 5.807 120.732 +UMY CAY C7 C CR16 0 459.150 6.372 124.250 +UMY CAZ C8 C CR16 0 459.412 5.665 125.386 +UMY CBA C9 C CR6 0 459.298 4.257 125.389 +UMY CBB C10 C CR16 0 458.921 3.585 124.252 +UMY CBC C11 C CSP 0 459.580 3.528 126.602 +UMY NBD N1 N NSP 0 459.803 2.951 127.563 +UMY C0P C12 C CR16 0 455.576 -0.068 120.260 +UMY C00 C13 C CR16 0 456.937 3.491 115.943 +UMY C0D C14 C CH2 0 455.064 1.585 117.309 +UMY C0E C15 C CH2 0 454.281 0.837 118.363 +UMY C0K C16 C CR6 0 455.180 -1.469 118.355 +UMY C0N C17 C CR6 0 456.465 -2.288 120.294 +UMY C0O C18 C CR16 0 456.262 -1.005 120.901 +UMY N0H N2 N NH0 0 455.039 -0.250 119.016 +UMY N0M N3 N NH1 0 455.897 -2.420 119.043 +UMY O0A O1 O O 0 457.603 3.738 119.509 +UMY O0B O2 O O 0 456.013 2.428 117.989 +UMY O0Q O3 O O 0 454.719 -1.693 117.246 +UMY O0S O4 O O 0 457.082 -3.234 120.790 +UMY C01 C19 C CR16 0 457.848 4.391 115.411 +UMY C02 C20 C CR16 0 458.686 5.087 116.230 +UMY C03 C21 C CR16 0 458.637 4.891 117.600 +UMY C04 C22 C CR6 0 457.703 4.031 118.142 +UMY C05 C23 C CR6 0 456.864 3.276 117.319 +UMY C31 C24 C CH3 0 458.099 2.127 121.757 +UMY F32 F1 F F 0 458.587 7.772 121.851 +UMY H1 H1 H H 0 457.932 6.320 119.966 +UMY H2 H2 H H 0 459.231 7.310 124.264 +UMY H3 H3 H H 0 459.671 6.121 126.171 +UMY H4 H4 H H 0 458.852 2.644 124.275 +UMY H5 H5 H H 0 455.461 0.759 120.678 +UMY H6 H6 H H 0 456.365 3.021 115.361 +UMY H7 H7 H H 0 455.540 0.952 116.718 +UMY H8 H8 H H 0 454.457 2.137 116.758 +UMY H9 H9 H H 0 453.478 0.460 117.949 +UMY H10 H10 H H 0 453.981 1.475 119.042 +UMY H11 H11 H H 0 456.616 -0.829 121.752 +UMY H12 H12 H H 0 455.996 -3.187 118.639 +UMY H13 H13 H H 0 457.886 4.520 114.476 +UMY H14 H14 H H 0 459.306 5.698 115.866 +UMY H15 H15 H H 0 459.213 5.377 118.161 +UMY H16 H16 H H 0 458.925 1.709 122.050 +UMY H17 H17 H H 0 457.905 1.828 120.859 +UMY H18 H18 H H 0 457.379 1.846 122.344 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +UMY CAH C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(F){1|H<1>,1|O<2>,3|C<3>} +UMY CAI C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]F)(C[6a]C[6a]H){1|C<4>,2|C<3>,3|H<1>} +UMY CAJ C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){1|C<2>,1|F<1>,1|H<1>,1|O<2>,2|C<3>} +UMY CAK C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CH3){2|H<1>,3|C<3>} +UMY CAL C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(OC[6a]){1|F<1>,2|C<3>} +UMY CAM C[6a](C[6a]C[6a,6a]F)(C[6a]C[6a]O)(H){1|C<4>,2|C<3>} +UMY CAY C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|F<1>,3|C<3>} +UMY CAZ C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +UMY CBA C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CN){1|H<1>,2|C<3>} +UMY CBB C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,3|C<3>} +UMY CBC C(C[6a]C[6a]2)(N) +UMY NBD N(CC[6a]) +UMY C0P C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(H){1|N<3>,2|O<1>} +UMY C00 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +UMY C0D C(CN[6a]HH)(OC[6a])(H)2 +UMY C0E C(N[6a]C[6a]2)(CHHO)(H)2 +UMY C0K C[6a](N[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|O<1>} +UMY C0N C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +UMY C0O C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +UMY N0H N[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CCHH){1|C<3>,2|H<1>} +UMY N0M N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +UMY O0A O(C[6a]C[6a]2)2 +UMY O0B O(C[6a]C[6a]2)(CCHH) +UMY O0Q O(C[6a]N[6a]2) +UMY O0S O(C[6a]C[6a]N[6a]) +UMY C01 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +UMY C02 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +UMY C03 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +UMY C04 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC[6a]){1|C<3>,2|H<1>} +UMY C05 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,2|H<1>} +UMY C31 C(C[6a]C[6a,6a]C[6a])(H)3 +UMY F32 F(C[6a]C[6a,6a]C[6a]) +UMY H1 H(C[6a]C[6a]2) +UMY H2 H(C[6a]C[6a,6a]C[6a]) +UMY H3 H(C[6a]C[6a]2) +UMY H4 H(C[6a]C[6a,6a]C[6a]) +UMY H5 H(C[6a]C[6a]N[6a]) +UMY H6 H(C[6a]C[6a]2) +UMY H7 H(CCHO) +UMY H8 H(CCHO) +UMY H9 H(CN[6a]CH) +UMY H10 H(CN[6a]CH) +UMY H11 H(C[6a]C[6a]2) +UMY H12 H(N[6a]C[6a]2) +UMY H13 H(C[6a]C[6a]2) +UMY H14 H(C[6a]C[6a]2) +UMY H15 H(C[6a]C[6a]2) +UMY H16 H(CC[6a]HH) +UMY H17 H(CC[6a]HH) +UMY H18 H(CC[6a]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -UMY C00 C01 DOUBLE y 1.390 0.0100 1.390 0.0100 -UMY C01 C02 SINGLE y 1.373 0.0107 1.373 0.0107 -UMY C00 C05 SINGLE y 1.386 0.0100 1.386 0.0100 -UMY C02 C03 DOUBLE y 1.390 0.0100 1.390 0.0100 -UMY O0B C05 SINGLE n 1.367 0.0100 1.367 0.0100 -UMY C04 C05 DOUBLE y 1.392 0.0100 1.392 0.0100 -UMY C0K O0Q DOUBLE n 1.222 0.0104 1.222 0.0104 -UMY C0D O0B SINGLE n 1.427 0.0103 1.427 0.0103 -UMY C0D C0E SINGLE n 1.504 0.0170 1.504 0.0170 -UMY C03 C04 SINGLE y 1.372 0.0100 1.372 0.0100 -UMY O0A C04 SINGLE n 1.389 0.0100 1.389 0.0100 -UMY C0E N0H SINGLE n 1.471 0.0138 1.471 0.0138 -UMY C0K N0H SINGLE y 1.383 0.0100 1.383 0.0100 -UMY C0K N0M SINGLE y 1.373 0.0104 1.373 0.0104 -UMY C0P N0H SINGLE y 1.367 0.0110 1.367 0.0110 -UMY C0N N0M SINGLE y 1.381 0.0100 1.381 0.0100 -UMY CAL O0A SINGLE n 1.388 0.0129 1.388 0.0129 -UMY CAL CAM SINGLE y 1.387 0.0131 1.387 0.0131 -UMY CAH CAM DOUBLE y 1.357 0.0109 1.357 0.0109 -UMY CAK CAL DOUBLE y 1.392 0.0100 1.392 0.0100 -UMY C0P C0O DOUBLE y 1.343 0.0119 1.343 0.0119 -UMY C0N O0S DOUBLE n 1.231 0.0100 1.231 0.0100 -UMY C0N C0O SINGLE y 1.434 0.0100 1.434 0.0100 -UMY CAH F32 SINGLE n 1.366 0.0100 1.366 0.0100 -UMY CAH CAI SINGLE y 1.416 0.0100 1.416 0.0100 -UMY CAK C31 SINGLE n 1.504 0.0124 1.504 0.0124 -UMY CAJ CAK SINGLE y 1.429 0.0140 1.429 0.0140 -UMY CAI CAJ DOUBLE y 1.425 0.0100 1.425 0.0100 -UMY CAI CAY SINGLE y 1.414 0.0100 1.414 0.0100 -UMY CAJ CBB SINGLE y 1.410 0.0105 1.410 0.0105 -UMY CBA CBB DOUBLE y 1.378 0.0100 1.378 0.0100 -UMY CAY CAZ DOUBLE y 1.366 0.0125 1.366 0.0125 -UMY CAZ CBA SINGLE y 1.399 0.0124 1.399 0.0124 -UMY CBA CBC SINGLE n 1.440 0.0102 1.440 0.0102 -UMY CBC NBD TRIPLE n 1.149 0.0200 1.149 0.0200 -UMY CAM H1 SINGLE n 1.082 0.0130 0.943 0.0168 -UMY CAY H2 SINGLE n 1.082 0.0130 0.943 0.0175 -UMY CAZ H3 SINGLE n 1.082 0.0130 0.945 0.0184 -UMY CBB H4 SINGLE n 1.082 0.0130 0.945 0.0200 -UMY C0P H5 SINGLE n 1.082 0.0130 0.933 0.0100 -UMY C00 H6 SINGLE n 1.082 0.0130 0.942 0.0174 -UMY C0D H7 SINGLE n 1.089 0.0100 0.990 0.0100 -UMY C0D H8 SINGLE n 1.089 0.0100 0.990 0.0100 -UMY C0E H9 SINGLE n 1.089 0.0100 0.983 0.0100 -UMY C0E H10 SINGLE n 1.089 0.0100 0.983 0.0100 -UMY C0O H11 SINGLE n 1.082 0.0130 0.935 0.0100 -UMY N0M H12 SINGLE n 1.016 0.0100 0.889 0.0200 -UMY C01 H13 SINGLE n 1.082 0.0130 0.943 0.0183 -UMY C02 H14 SINGLE n 1.082 0.0130 0.943 0.0183 -UMY C03 H15 SINGLE n 1.082 0.0130 0.942 0.0174 -UMY C31 H16 SINGLE n 1.089 0.0100 0.973 0.0200 -UMY C31 H17 SINGLE n 1.089 0.0100 0.973 0.0200 -UMY C31 H18 SINGLE n 1.089 0.0100 0.973 0.0200 +UMY C00 C01 DOUBLE y 1.389 0.0128 1.389 0.0128 +UMY C01 C02 SINGLE y 1.371 0.0139 1.371 0.0139 +UMY C00 C05 SINGLE y 1.386 0.0102 1.386 0.0102 +UMY C02 C03 DOUBLE y 1.389 0.0128 1.389 0.0128 +UMY O0B C05 SINGLE n 1.366 0.0103 1.366 0.0103 +UMY C04 C05 DOUBLE y 1.391 0.0100 1.391 0.0100 +UMY C0K O0Q DOUBLE n 1.221 0.0110 1.221 0.0110 +UMY C0D O0B SINGLE n 1.431 0.0120 1.431 0.0120 +UMY C0D C0E SINGLE n 1.508 0.0133 1.508 0.0133 +UMY C03 C04 SINGLE y 1.373 0.0138 1.373 0.0138 +UMY O0A C04 SINGLE n 1.394 0.0100 1.394 0.0100 +UMY C0E N0H SINGLE n 1.472 0.0100 1.472 0.0100 +UMY C0K N0H SINGLE y 1.381 0.0163 1.381 0.0163 +UMY C0K N0M SINGLE y 1.375 0.0100 1.375 0.0100 +UMY C0P N0H SINGLE y 1.364 0.0100 1.364 0.0100 +UMY C0N N0M SINGLE y 1.382 0.0100 1.382 0.0100 +UMY CAL O0A SINGLE n 1.392 0.0100 1.392 0.0100 +UMY CAL CAM SINGLE y 1.394 0.0175 1.394 0.0175 +UMY CAH CAM DOUBLE y 1.344 0.0100 1.344 0.0100 +UMY CAK CAL DOUBLE y 1.393 0.0100 1.393 0.0100 +UMY C0P C0O DOUBLE y 1.327 0.0100 1.327 0.0100 +UMY C0N O0S DOUBLE n 1.233 0.0100 1.233 0.0100 +UMY C0N C0O SINGLE y 1.435 0.0100 1.435 0.0100 +UMY CAH F32 SINGLE n 1.362 0.0100 1.362 0.0100 +UMY CAH CAI SINGLE y 1.408 0.0100 1.408 0.0100 +UMY CAK C31 SINGLE n 1.504 0.0100 1.504 0.0100 +UMY CAJ CAK SINGLE y 1.443 0.0140 1.443 0.0140 +UMY CAI CAJ DOUBLE y 1.424 0.0100 1.424 0.0100 +UMY CAI CAY SINGLE y 1.415 0.0100 1.415 0.0100 +UMY CAJ CBB SINGLE y 1.420 0.0134 1.420 0.0134 +UMY CBA CBB DOUBLE y 1.374 0.0100 1.374 0.0100 +UMY CAY CAZ DOUBLE y 1.364 0.0100 1.364 0.0100 +UMY CAZ CBA SINGLE y 1.414 0.0100 1.414 0.0100 +UMY CBA CBC SINGLE n 1.443 0.0100 1.443 0.0100 +UMY CBC NBD TRIPLE n 1.143 0.0104 1.143 0.0104 +UMY CAM H1 SINGLE n 1.085 0.0150 0.942 0.0173 +UMY CAY H2 SINGLE n 1.085 0.0150 0.943 0.0187 +UMY CAZ H3 SINGLE n 1.085 0.0150 0.944 0.0182 +UMY CBB H4 SINGLE n 1.085 0.0150 0.945 0.0100 +UMY C0P H5 SINGLE n 1.085 0.0150 0.934 0.0100 +UMY C00 H6 SINGLE n 1.085 0.0150 0.943 0.0190 +UMY C0D H7 SINGLE n 1.092 0.0100 0.988 0.0100 +UMY C0D H8 SINGLE n 1.092 0.0100 0.988 0.0100 +UMY C0E H9 SINGLE n 1.092 0.0100 0.978 0.0135 +UMY C0E H10 SINGLE n 1.092 0.0100 0.978 0.0135 +UMY C0O H11 SINGLE n 1.085 0.0150 0.939 0.0100 +UMY N0M H12 SINGLE n 1.013 0.0120 0.872 0.0200 +UMY C01 H13 SINGLE n 1.085 0.0150 0.944 0.0200 +UMY C02 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +UMY C03 H15 SINGLE n 1.085 0.0150 0.943 0.0190 +UMY C31 H16 SINGLE n 1.092 0.0100 0.970 0.0185 +UMY C31 H17 SINGLE n 1.092 0.0100 0.970 0.0185 +UMY C31 H18 SINGLE n 1.092 0.0100 0.970 0.0185 loop_ _chem_comp_angle.comp_id @@ -141,93 +197,93 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -UMY CAM CAH F32 117.928 1.50 -UMY CAM CAH CAI 122.985 1.50 -UMY F32 CAH CAI 119.087 1.50 -UMY CAH CAI CAJ 118.021 1.50 -UMY CAH CAI CAY 122.686 1.50 -UMY CAJ CAI CAY 119.293 1.50 -UMY CAK CAJ CAI 119.311 1.50 -UMY CAK CAJ CBB 121.395 1.50 -UMY CAI CAJ CBB 119.293 1.50 -UMY CAL CAK C31 121.144 1.50 -UMY CAL CAK CAJ 118.651 1.50 -UMY C31 CAK CAJ 120.206 1.70 -UMY O0A CAL CAM 120.170 3.00 -UMY O0A CAL CAK 118.642 1.78 -UMY CAM CAL CAK 121.188 1.50 -UMY CAL CAM CAH 119.845 1.50 -UMY CAL CAM H1 119.721 1.50 -UMY CAH CAM H1 120.434 1.50 -UMY CAI CAY CAZ 120.787 1.50 -UMY CAI CAY H2 119.601 1.50 -UMY CAZ CAY H2 119.612 1.50 -UMY CAY CAZ CBA 120.934 1.50 -UMY CAY CAZ H3 119.359 1.50 -UMY CBA CAZ H3 119.707 1.50 -UMY CBB CBA CAZ 118.990 1.50 -UMY CBB CBA CBC 120.479 1.50 -UMY CAZ CBA CBC 120.531 1.50 -UMY CAJ CBB CBA 120.703 1.50 -UMY CAJ CBB H4 119.601 1.50 -UMY CBA CBB H4 119.697 1.50 -UMY CBA CBC NBD 177.968 1.50 -UMY N0H C0P C0O 122.666 1.50 -UMY N0H C0P H5 118.649 1.50 -UMY C0O C0P H5 118.685 1.50 -UMY C01 C00 C05 120.251 1.50 -UMY C01 C00 H6 120.019 1.50 -UMY C05 C00 H6 119.730 1.50 -UMY O0B C0D C0E 107.560 1.73 -UMY O0B C0D H7 109.991 1.50 -UMY O0B C0D H8 109.991 1.50 -UMY C0E C0D H7 109.619 1.50 -UMY C0E C0D H8 109.619 1.50 -UMY H7 C0D H8 108.319 1.50 -UMY C0D C0E N0H 112.567 1.89 -UMY C0D C0E H9 109.062 1.50 -UMY C0D C0E H10 109.062 1.50 -UMY N0H C0E H9 108.980 1.50 -UMY N0H C0E H10 108.980 1.50 -UMY H9 C0E H10 107.833 1.50 -UMY O0Q C0K N0H 122.932 1.50 -UMY O0Q C0K N0M 122.187 1.50 -UMY N0H C0K N0M 114.881 1.50 -UMY N0M C0N O0S 119.489 1.50 -UMY N0M C0N C0O 114.483 1.50 -UMY O0S C0N C0O 126.028 1.50 -UMY C0P C0O C0N 119.971 1.50 -UMY C0P C0O H11 120.072 1.50 -UMY C0N C0O H11 119.958 1.50 -UMY C0E N0H C0K 118.165 1.50 -UMY C0E N0H C0P 120.778 1.50 -UMY C0K N0H C0P 121.057 1.50 -UMY C0K N0M C0N 126.946 1.50 -UMY C0K N0M H12 115.970 1.50 -UMY C0N N0M H12 117.080 1.73 -UMY C04 O0A CAL 118.469 2.57 -UMY C05 O0B C0D 117.255 1.53 -UMY C00 C01 C02 120.648 1.50 -UMY C00 C01 H13 119.492 1.50 -UMY C02 C01 H13 119.861 1.50 -UMY C01 C02 C03 120.648 1.50 -UMY C01 C02 H14 119.861 1.50 -UMY C03 C02 H14 119.492 1.50 -UMY C02 C03 C04 119.955 1.50 -UMY C02 C03 H15 120.092 1.50 -UMY C04 C03 H15 119.953 1.50 -UMY C05 C04 C03 119.680 1.50 -UMY C05 C04 O0A 117.867 2.02 -UMY C03 C04 O0A 122.453 2.43 -UMY C00 C05 O0B 124.866 1.50 -UMY C00 C05 C04 118.818 1.50 -UMY O0B C05 C04 116.316 2.33 -UMY CAK C31 H16 109.749 1.50 -UMY CAK C31 H17 109.749 1.50 -UMY CAK C31 H18 109.749 1.50 -UMY H16 C31 H17 109.180 1.50 -UMY H16 C31 H18 109.180 1.50 -UMY H17 C31 H18 109.180 1.50 +UMY CAM CAH F32 118.118 2.43 +UMY CAM CAH CAI 122.713 1.50 +UMY F32 CAH CAI 119.169 1.50 +UMY CAH CAI CAJ 118.096 1.50 +UMY CAH CAI CAY 122.723 3.00 +UMY CAJ CAI CAY 119.181 1.50 +UMY CAK CAJ CAI 119.511 1.50 +UMY CAK CAJ CBB 121.309 1.71 +UMY CAI CAJ CBB 119.181 1.50 +UMY CAL CAK C31 121.154 1.77 +UMY CAL CAK CAJ 118.638 1.50 +UMY C31 CAK CAJ 120.207 2.86 +UMY O0A CAL CAM 120.129 3.00 +UMY O0A CAL CAK 118.690 3.00 +UMY CAM CAL CAK 121.181 1.50 +UMY CAL CAM CAH 119.861 1.50 +UMY CAL CAM H1 119.664 1.50 +UMY CAH CAM H1 120.475 1.50 +UMY CAI CAY CAZ 120.459 1.50 +UMY CAI CAY H2 119.872 1.50 +UMY CAZ CAY H2 119.669 1.50 +UMY CAY CAZ CBA 120.087 1.50 +UMY CAY CAZ H3 119.708 1.50 +UMY CBA CAZ H3 120.205 1.50 +UMY CBB CBA CAZ 120.364 1.50 +UMY CBB CBA CBC 120.235 1.50 +UMY CAZ CBA CBC 119.401 1.50 +UMY CAJ CBB CBA 120.728 1.50 +UMY CAJ CBB H4 119.239 1.50 +UMY CBA CBB H4 120.033 1.50 +UMY CBA CBC NBD 180.000 3.00 +UMY N0H C0P C0O 122.741 1.50 +UMY N0H C0P H5 118.629 1.50 +UMY C0O C0P H5 118.630 1.50 +UMY C01 C00 C05 120.069 1.50 +UMY C01 C00 H6 120.131 1.50 +UMY C05 C00 H6 119.799 1.50 +UMY O0B C0D C0E 106.136 1.50 +UMY O0B C0D H7 109.849 1.50 +UMY O0B C0D H8 109.849 1.50 +UMY C0E C0D H7 110.465 1.50 +UMY C0E C0D H8 110.465 1.50 +UMY H7 C0D H8 108.657 1.50 +UMY C0D C0E N0H 112.456 2.03 +UMY C0D C0E H9 109.172 1.50 +UMY C0D C0E H10 109.172 1.50 +UMY N0H C0E H9 108.972 1.50 +UMY N0H C0E H10 108.972 1.50 +UMY H9 C0E H10 107.892 1.50 +UMY O0Q C0K N0H 122.959 1.50 +UMY O0Q C0K N0M 122.243 1.50 +UMY N0H C0K N0M 114.799 1.50 +UMY N0M C0N O0S 119.668 1.50 +UMY N0M C0N C0O 114.496 1.50 +UMY O0S C0N C0O 125.836 1.50 +UMY C0P C0O C0N 119.994 1.50 +UMY C0P C0O H11 120.078 1.50 +UMY C0N C0O H11 119.928 1.50 +UMY C0E N0H C0K 118.246 1.50 +UMY C0E N0H C0P 120.745 1.50 +UMY C0K N0H C0P 121.008 1.50 +UMY C0K N0M C0N 126.957 1.50 +UMY C0K N0M H12 115.864 2.73 +UMY C0N N0M H12 117.183 3.00 +UMY C04 O0A CAL 118.073 3.00 +UMY C05 O0B C0D 117.353 2.02 +UMY C00 C01 C02 120.473 1.50 +UMY C00 C01 H13 119.569 1.50 +UMY C02 C01 H13 119.959 1.50 +UMY C01 C02 C03 120.473 1.50 +UMY C01 C02 H14 119.959 1.50 +UMY C03 C02 H14 119.569 1.50 +UMY C02 C03 C04 119.598 1.50 +UMY C02 C03 H15 120.249 1.50 +UMY C04 C03 H15 120.153 1.50 +UMY C05 C04 C03 120.885 1.50 +UMY C05 C04 O0A 117.555 3.00 +UMY C03 C04 O0A 121.560 3.00 +UMY C00 C05 O0B 125.009 2.84 +UMY C00 C05 C04 118.502 1.50 +UMY O0B C05 C04 116.489 1.50 +UMY CAK C31 H16 109.710 1.50 +UMY CAK C31 H17 109.710 1.50 +UMY CAK C31 H18 109.710 1.50 +UMY H16 C31 H17 109.207 2.17 +UMY H16 C31 H18 109.207 2.17 +UMY H17 C31 H18 109.207 2.17 loop_ _chem_comp_tor.comp_id @@ -239,37 +295,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -UMY const_87 F32 CAH CAI CAJ 180.000 10.0 2 -UMY const_43 F32 CAH CAM CAL 180.000 10.0 2 -UMY const_81 C0N C0O C0P N0H 0.000 10.0 2 -UMY const_22 C0O C0P N0H C0E 180.000 10.0 2 -UMY const_sp2_sp2_1 C05 C00 C01 C02 0.000 5.0 2 -UMY const_78 C01 C00 C05 O0B 180.000 10.0 2 -UMY sp3_sp3_4 O0B C0D C0E N0H 180.000 10.0 3 -UMY sp3_sp3_1 C0E C0D O0B C05 180.000 10.0 3 -UMY sp2_sp3_2 C0K N0H C0E C0D -90.000 10.0 6 -UMY const_28 O0Q C0K N0H C0E 0.000 10.0 2 -UMY const_31 O0Q C0K N0M C0N 180.000 10.0 2 -UMY const_39 O0S C0N C0O C0P 180.000 10.0 2 -UMY const_35 O0S C0N N0M C0K 180.000 10.0 2 -UMY const_57 CAH CAI CAJ CAK 0.000 10.0 2 -UMY const_91 CAH CAI CAY CAZ 180.000 10.0 2 -UMY sp2_sp2_3 C05 C04 O0A CAL 180.000 5.0 2 -UMY sp2_sp2_1 C00 C05 O0B C0D 180.000 5.0 2 -UMY const_sp2_sp2_5 C00 C01 C02 C03 0.000 5.0 2 -UMY const_sp2_sp2_9 C01 C02 C03 C04 0.000 5.0 2 -UMY const_14 C02 C03 C04 O0A 180.000 10.0 2 -UMY const_20 O0A C04 C05 O0B 0.000 10.0 2 -UMY const_54 CAI CAJ CAK C31 180.000 10.0 2 -UMY const_63 CAK CAJ CBB CBA 180.000 10.0 2 -UMY sp2_sp3_7 CAL CAK C31 H16 150.000 10.0 6 -UMY const_52 C31 CAK CAL O0A 0.000 10.0 2 -UMY sp2_sp2_5 CAM CAL O0A C04 180.000 5.0 2 -UMY const_47 O0A CAL CAM CAH 180.000 10.0 2 -UMY const_73 CAI CAY CAZ CBA 0.000 10.0 2 -UMY const_70 CAY CAZ CBA CBC 180.000 10.0 2 -UMY other_tor_1 NBD CBC CBA CBB 90.000 10.0 1 -UMY const_67 CBC CBA CBB CAJ 180.000 10.0 2 +UMY const_0 F32 CAH CAI CAJ 180.000 0.0 1 +UMY const_1 F32 CAH CAM CAL 180.000 0.0 1 +UMY const_2 C0N C0O C0P N0H 0.000 0.0 1 +UMY const_3 C0O C0P N0H C0E 180.000 0.0 1 +UMY const_4 C05 C00 C01 C02 0.000 0.0 1 +UMY const_5 C01 C00 C05 O0B 180.000 0.0 1 +UMY sp3_sp3_1 O0B C0D C0E N0H 180.000 10.0 3 +UMY sp2_sp3_1 C0E C0D O0B C05 180.000 20.0 3 +UMY sp2_sp3_2 C0K N0H C0E C0D -90.000 20.0 6 +UMY const_6 O0Q C0K N0H C0E 0.000 0.0 1 +UMY const_7 O0Q C0K N0M C0N 180.000 0.0 1 +UMY const_8 O0S C0N C0O C0P 180.000 0.0 1 +UMY const_9 O0S C0N N0M C0K 180.000 0.0 1 +UMY const_10 CAH CAI CAJ CAK 0.000 0.0 1 +UMY const_11 CAH CAI CAY CAZ 180.000 0.0 1 +UMY sp2_sp2_1 C05 C04 O0A CAL 180.000 5.0 2 +UMY sp2_sp2_2 C00 C05 O0B C0D 180.000 5.0 2 +UMY const_12 C00 C01 C02 C03 0.000 0.0 1 +UMY const_13 C01 C02 C03 C04 0.000 0.0 1 +UMY const_14 C02 C03 C04 O0A 180.000 0.0 1 +UMY const_15 O0A C04 C05 O0B 0.000 0.0 1 +UMY const_16 CAI CAJ CAK C31 180.000 0.0 1 +UMY const_17 CAK CAJ CBB CBA 180.000 0.0 1 +UMY sp2_sp3_3 CAL CAK C31 H16 150.000 20.0 6 +UMY const_18 C31 CAK CAL O0A 0.000 0.0 1 +UMY sp2_sp2_3 CAM CAL O0A C04 180.000 5.0 2 +UMY const_19 O0A CAL CAM CAH 180.000 0.0 1 +UMY const_20 CAI CAY CAZ CBA 0.000 0.0 1 +UMY const_21 CAY CAZ CBA CBC 180.000 0.0 1 +UMY const_22 CBC CBA CBB CAJ 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -284,15 +339,9 @@ UMY plan-1 CAK 0.020 UMY plan-1 CAL 0.020 UMY plan-1 CAM 0.020 UMY plan-1 CAY 0.020 -UMY plan-1 CAZ 0.020 -UMY plan-1 CBA 0.020 UMY plan-1 CBB 0.020 -UMY plan-1 CBC 0.020 UMY plan-1 F32 0.020 -UMY plan-1 H1 0.020 -UMY plan-1 H2 0.020 -UMY plan-1 H3 0.020 -UMY plan-1 H4 0.020 +UMY plan-1 H1 0.020 UMY plan-1 O0A 0.020 UMY plan-2 C0E 0.020 UMY plan-2 C0K 0.020 @@ -301,7 +350,7 @@ UMY plan-2 C0O 0.020 UMY plan-2 C0P 0.020 UMY plan-2 H11 0.020 UMY plan-2 H12 0.020 -UMY plan-2 H5 0.020 +UMY plan-2 H5 0.020 UMY plan-2 N0H 0.020 UMY plan-2 N0M 0.020 UMY plan-2 O0Q 0.020 @@ -315,9 +364,51 @@ UMY plan-3 C05 0.020 UMY plan-3 H13 0.020 UMY plan-3 H14 0.020 UMY plan-3 H15 0.020 -UMY plan-3 H6 0.020 +UMY plan-3 H6 0.020 UMY plan-3 O0A 0.020 UMY plan-3 O0B 0.020 +UMY plan-4 CAH 0.020 +UMY plan-4 CAI 0.020 +UMY plan-4 CAJ 0.020 +UMY plan-4 CAK 0.020 +UMY plan-4 CAY 0.020 +UMY plan-4 CAZ 0.020 +UMY plan-4 CBA 0.020 +UMY plan-4 CBB 0.020 +UMY plan-4 CBC 0.020 +UMY plan-4 H2 0.020 +UMY plan-4 H3 0.020 +UMY plan-4 H4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +UMY ring-1 CAH YES +UMY ring-1 CAI YES +UMY ring-1 CAJ YES +UMY ring-1 CAK YES +UMY ring-1 CAL YES +UMY ring-1 CAM YES +UMY ring-2 C0P YES +UMY ring-2 C0K YES +UMY ring-2 C0N YES +UMY ring-2 C0O YES +UMY ring-2 N0H YES +UMY ring-2 N0M YES +UMY ring-3 C00 YES +UMY ring-3 C01 YES +UMY ring-3 C02 YES +UMY ring-3 C03 YES +UMY ring-3 C04 YES +UMY ring-3 C05 YES +UMY ring-4 CAI YES +UMY ring-4 CAJ YES +UMY ring-4 CAY YES +UMY ring-4 CAZ YES +UMY ring-4 CBA YES +UMY ring-4 CBB YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -325,20 +416,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -UMY SMILES ACDLabs 12.01 c2(c1c(cc(cc1)C#N)c(C)c(c2)Oc4ccccc4OCCN3C=CC(=O)NC3=O)F -UMY InChI InChI 1.03 InChI=1S/C24H18FN3O4/c1-15-18-12-16(14-26)6-7-17(18)19(25)13-22(15)32-21-5-3-2-4-20(21)31-11-10-28-9-8-23(29)27-24(28)30/h2-9,12-13H,10-11H2,1H3,(H,27,29,30) -UMY InChIKey InChI 1.03 OIPOKGOOHCBAPR-UHFFFAOYSA-N -UMY SMILES_CANONICAL CACTVS 3.385 Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(F)c4ccc(cc14)C#N -UMY SMILES CACTVS 3.385 Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(F)c4ccc(cc14)C#N -UMY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)F)C#N -UMY SMILES "OpenEye OEToolkits" 2.0.7 Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)F)C#N +UMY SMILES ACDLabs 12.01 "c2(c1c(cc(cc1)C#N)c(C)c(c2)Oc4ccccc4OCCN3C=CC(=O)NC3=O)F" +UMY InChI InChI 1.03 "InChI=1S/C24H18FN3O4/c1-15-18-12-16(14-26)6-7-17(18)19(25)13-22(15)32-21-5-3-2-4-20(21)31-11-10-28-9-8-23(29)27-24(28)30/h2-9,12-13H,10-11H2,1H3,(H,27,29,30)" +UMY InChIKey InChI 1.03 OIPOKGOOHCBAPR-UHFFFAOYSA-N +UMY SMILES_CANONICAL CACTVS 3.385 "Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(F)c4ccc(cc14)C#N" +UMY SMILES CACTVS 3.385 "Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(F)c4ccc(cc14)C#N" +UMY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)F)C#N" +UMY SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)F)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -UMY acedrg 243 "dictionary generator" -UMY acedrg_database 11 "data source" -UMY rdkit 2017.03.2 "Chemoinformatics tool" -UMY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UMY acedrg 326 "dictionary generator" +UMY acedrg_database 12 "data source" +UMY rdkit 2023.03.3 "Chemoinformatics tool" +UMY servalcat 0.4.120 'optimization tool' diff --git a/u/UNI.cif b/u/UNI.cif index 73a3b33fa..7bd16d636 100644 --- a/u/UNI.cif +++ b/u/UNI.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,161 +7,232 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -UNI UNI "4-CYANO-N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-2-OXO-CYCLOOCTA[B]PYRAN-3-YL)METHYL)PHENYL BENZENSULFONAMIDE" NON-POLYMER 64 36 . -# +UNI UNI "4-CYANO-N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-2-OXO-CYCLOOCTA[B]PYRAN-3-YL)METHYL)PHENYL BENZENSULFONAMIDE" NON-POLYMER 64 36 . + data_comp_UNI -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -UNI CA C CR6 0 14.947 23.371 4.901 -UNI CA2 C CR6 0 14.486 22.731 6.092 -UNI OA2 O O 0 15.017 21.814 6.669 -UNI OA3 O O2 0 13.310 23.161 6.695 -UNI CA4 C CR6 0 12.583 24.196 6.184 -UNI CA5 C CR6 0 13.000 24.859 4.991 -UNI CA6 C CR6 0 14.194 24.437 4.374 -UNI OA6 O OH1 0 14.623 25.074 3.229 -UNI CB1 C CR6 0 16.221 21.418 3.899 -UNI CB2 C CR16 0 15.394 20.986 2.866 -UNI CB3 C CR16 0 15.328 19.647 2.526 -UNI CB4 C CR16 0 16.084 18.712 3.216 -UNI CB5 C CR6 0 16.910 19.121 4.252 -UNI CB6 C CR16 0 16.979 20.470 4.589 -UNI CG1 C CH1 0 16.242 22.908 4.232 -UNI CG2 C CH1 0 17.423 23.359 5.051 -UNI CG3 C CH2 0 18.113 24.642 4.733 -UNI CG4 C CH2 0 18.794 23.343 4.463 -UNI CD1 C CH2 0 11.352 24.488 6.980 -UNI CD2 C CH2 0 10.033 23.946 6.444 -UNI CD3 C CH2 0 10.019 23.376 5.020 -UNI CD4 C CH2 0 10.249 24.344 3.847 -UNI CD5 C CH2 0 10.692 25.776 4.162 -UNI CD6 C CH2 0 12.185 26.012 4.434 -UNI N N NH1 0 17.674 18.130 4.940 -UNI S S S3 0 18.635 18.297 6.246 -UNI O1 O O 0 18.970 16.974 6.674 -UNI O2 O O 0 19.680 19.194 5.861 -UNI CZ1 C CR6 0 17.672 19.050 7.512 -UNI CZ2 C CR16 0 16.433 18.523 7.827 -UNI CZ3 C CR16 0 15.666 19.112 8.816 -UNI CZ4 C CR6 0 16.137 20.235 9.491 -UNI CZ5 C CR16 0 17.383 20.761 9.162 -UNI CZ6 C CR16 0 18.148 20.170 8.172 -UNI CZ7 C CSP 0 15.339 20.851 10.521 -UNI NZ7 N NSP 0 14.699 21.364 11.328 -UNI HO6 H H 0 15.331 25.563 3.248 -UNI HB2 H H 0 14.875 21.615 2.390 -UNI HB3 H H 0 14.767 19.367 1.823 -UNI HB4 H H 0 16.036 17.801 2.980 -UNI HB6 H H 0 17.537 20.748 5.291 -UNI HG1 H H 0 16.281 23.363 3.354 -UNI HG2 H H 0 17.370 23.131 6.010 -UNI HG31 H H 0 17.790 25.155 3.966 -UNI HG32 H H 0 18.441 25.181 5.481 -UNI HG41 H H 0 18.886 23.062 3.531 -UNI HG42 H H 0 19.537 23.088 5.046 -UNI HD11 H H 0 11.265 25.473 7.067 -UNI HD12 H H 0 11.480 24.126 7.895 -UNI HD21 H H 0 9.367 24.662 6.494 -UNI HD22 H H 0 9.735 23.237 7.051 -UNI HD31 H H 0 9.146 22.951 4.883 -UNI HD32 H H 0 10.689 22.663 4.965 -UNI HD41 H H 0 9.413 24.398 3.337 -UNI HD42 H H 0 10.918 23.944 3.252 -UNI HD51 H H 0 10.182 26.109 4.925 -UNI HD52 H H 0 10.443 26.334 3.396 -UNI HD61 H H 0 12.591 26.313 3.596 -UNI HD62 H H 0 12.255 26.759 5.066 -UNI HN H H 0 17.628 17.327 4.627 -UNI HZ2 H H 0 16.114 17.760 7.369 -UNI HZ3 H H 0 14.826 18.748 9.029 -UNI HZ5 H H 0 17.712 21.519 9.610 -UNI HZ6 H H 0 18.994 20.529 7.953 +UNI CA CA C CR6 0 -0.904 0.298 -1.344 +UNI CA2 CA2 C CR6 0 -0.778 1.095 -2.511 +UNI OA2 OA2 O O 0 0.202 1.181 -3.215 +UNI OA3 OA3 O O 0 -1.810 1.876 -2.949 +UNI CA4 CA4 C CR6 0 -3.011 1.926 -2.291 +UNI CA5 CA5 C CR6 0 -3.219 1.166 -1.117 +UNI CA6 CA6 C CR6 0 -2.145 0.355 -0.647 +UNI OA6 OA6 O OH1 0 -2.192 -0.417 0.448 +UNI CB1 CB1 C CR6 0 1.166 0.173 0.141 +UNI CB2 CB2 C CR16 0 1.668 1.447 -0.121 +UNI CB3 CB3 C CR16 0 2.514 2.071 0.770 +UNI CB4 CB4 C CR16 0 2.885 1.449 1.944 +UNI CB5 CB5 C CR6 0 2.412 0.181 2.227 +UNI CB6 CB6 C CR16 0 1.554 -0.439 1.333 +UNI CG1 CG1 C CH1 0 0.223 -0.594 -0.797 +UNI CG2 CG2 C CH1 0 0.897 -1.441 -1.879 +UNI CG3 CG3 C CH2 0 1.798 -2.604 -1.588 +UNI CG4 CG4 C CH2 0 2.353 -1.389 -2.265 +UNI CD1 CD1 C CH2 0 -3.945 2.869 -3.006 +UNI CD2 CD2 C CH2 0 -4.000 4.305 -2.473 +UNI CD3 CD3 C CH2 0 -4.113 4.542 -0.963 +UNI CD4 CD4 C CH2 0 -5.174 3.781 -0.158 +UNI CD5 CD5 C CH2 0 -4.773 2.460 0.506 +UNI CD6 CD6 C CH2 0 -4.560 1.241 -0.397 +UNI N N N NH1 0 2.822 -0.437 3.460 +UNI S S S S3 0 2.546 -1.936 4.042 +UNI O1 O1 O O 0 3.362 -2.080 5.207 +UNI O2 O2 O O 0 1.126 -2.062 4.165 +UNI CZ1 CZ1 C CR6 0 3.127 -3.067 2.826 +UNI CZ2 CZ2 C CR16 0 4.377 -2.865 2.258 +UNI CZ3 CZ3 C CR16 0 4.844 -3.742 1.297 +UNI CZ4 CZ4 C CR6 0 4.061 -4.821 0.902 +UNI CZ5 CZ5 C CR16 0 2.807 -5.017 1.472 +UNI CZ6 CZ6 C CR16 0 2.339 -4.141 2.433 +UNI CZ7 CZ7 C CSP 0 4.547 -5.735 -0.099 +UNI NZ7 NZ7 N NSP 0 4.934 -6.459 -0.895 +UNI HO6 HO6 H H 0 -2.888 -0.405 0.934 +UNI HB2 HB2 H H 0 1.426 1.889 -0.917 +UNI HB3 HB3 H H 0 2.843 2.934 0.577 +UNI HB4 HB4 H H 0 3.467 1.882 2.545 +UNI HB6 HB6 H H 0 1.231 -1.301 1.526 +UNI HG1 HG1 H H 0 -0.235 -1.240 -0.207 +UNI HG2 HG2 H H 0 0.298 -1.608 -2.648 +UNI HG31 HG31 H H 0 1.684 -3.415 -2.127 +UNI HG32 HG32 H H 0 2.052 -2.764 -0.655 +UNI HG41 HG41 H H 0 2.973 -0.868 -1.714 +UNI HG42 HG42 H H 0 2.578 -1.451 -3.217 +UNI HD11 HD11 H H 0 -4.851 2.493 -2.994 +UNI HD12 HD12 H H 0 -3.687 2.902 -3.952 +UNI HD21 HD21 H H 0 -4.750 4.771 -2.904 +UNI HD22 HD22 H H 0 -3.201 4.782 -2.785 +UNI HD31 HD31 H H 0 -4.273 5.502 -0.828 +UNI HD32 HD32 H H 0 -3.234 4.353 -0.566 +UNI HD41 HD41 H H 0 -5.942 3.605 -0.746 +UNI HD42 HD42 H H 0 -5.499 4.381 0.548 +UNI HD51 HD51 H H 0 -5.463 2.225 1.164 +UNI HD52 HD52 H H 0 -3.944 2.606 1.013 +UNI HD61 HD61 H H 0 -4.669 0.439 0.148 +UNI HD62 HD62 H H 0 -5.283 1.206 -1.055 +UNI HN HN H H 0 3.287 0.042 4.000 +UNI HZ2 HZ2 H H 0 4.903 -2.137 2.526 +UNI HZ3 HZ3 H H 0 5.694 -3.605 0.914 +UNI HZ5 HZ5 H H 0 2.273 -5.748 1.207 +UNI HZ6 HZ6 H H 0 1.496 -4.273 2.817 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +UNI CA C[6a](CC[6a]C[3]H)(C[6a]C[6a]O)(C[6a]O[6a]O){1|C<3>,1|C<4>} +UNI CA2 C[6a](C[6a]C[6a]C)(O[6a]C[6a])(O){1|C<3>,1|C<4>,1|O<2>} +UNI OA2 O(C[6a]C[6a]O[6a]) +UNI OA3 O[6a](C[6a]C[6a]C)(C[6a]C[6a]O){1|C<3>,2|C<4>} +UNI CA4 C[6a](C[6a]C[6a]C)(O[6a]C[6a])(CCHH){1|C<3>,1|O<1>,1|O<2>} +UNI CA5 C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(CCHH){1|C<3>,1|C<4>} +UNI CA6 C[6a](C[6a]C[6a]C)2(OH){1|C<4>,1|O<1>,1|O<2>} +UNI OA6 O(C[6a]C[6a]2)(H) +UNI CB1 C[6a](CC[6a]C[3]H)(C[6a]C[6a]H)2{1|C<3>,1|H<1>,1|N<3>} +UNI CB2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +UNI CB3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<3>} +UNI CB4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +UNI CB5 C[6a](C[6a]C[6a]H)2(NHS){1|C<3>,1|C<4>,1|H<1>} +UNI CB6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +UNI CG1 C(C[6a]C[6a]2)2(C[3]C[3]2H)(H) +UNI CG2 C[3](C[3]C[3]HH)2(CC[6a]2H)(H) +UNI CG3 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +UNI CG4 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +UNI CD1 C(C[6a]C[6a]O[6a])(CCHH)(H)2 +UNI CD2 C(CC[6a]HH)(CCHH)(H)2 +UNI CD3 C(CCHH)2(H)2 +UNI CD4 C(CCHH)2(H)2 +UNI CD5 C(CC[6a]HH)(CCHH)(H)2 +UNI CD6 C(C[6a]C[6a]2)(CCHH)(H)2 +UNI N N(C[6a]C[6a]2)(SC[6a]OO)(H) +UNI S S(C[6a]C[6a]2)(NC[6a]H)(O)2 +UNI O1 O(SC[6a]NO) +UNI O2 O(SC[6a]NO) +UNI CZ1 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +UNI CZ2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>} +UNI CZ3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +UNI CZ4 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +UNI CZ5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +UNI CZ6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>} +UNI CZ7 C(C[6a]C[6a]2)(N) +UNI NZ7 N(CC[6a]) +UNI HO6 H(OC[6a]) +UNI HB2 H(C[6a]C[6a]2) +UNI HB3 H(C[6a]C[6a]2) +UNI HB4 H(C[6a]C[6a]2) +UNI HB6 H(C[6a]C[6a]2) +UNI HG1 H(CC[6a]2C[3]) +UNI HG2 H(C[3]C[3]2C) +UNI HG31 H(C[3]C[3]2H) +UNI HG32 H(C[3]C[3]2H) +UNI HG41 H(C[3]C[3]2H) +UNI HG42 H(C[3]C[3]2H) +UNI HD11 H(CC[6a]CH) +UNI HD12 H(CC[6a]CH) +UNI HD21 H(CCCH) +UNI HD22 H(CCCH) +UNI HD31 H(CCCH) +UNI HD32 H(CCCH) +UNI HD41 H(CCCH) +UNI HD42 H(CCCH) +UNI HD51 H(CCCH) +UNI HD52 H(CCCH) +UNI HD61 H(CC[6a]CH) +UNI HD62 H(CC[6a]CH) +UNI HN H(NC[6a]S) +UNI HZ2 H(C[6a]C[6a]2) +UNI HZ3 H(C[6a]C[6a]2) +UNI HZ5 H(C[6a]C[6a]2) +UNI HZ6 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -UNI CA CA2 SINGLE y 1.410 0.0200 1.410 0.0200 -UNI CA CA6 DOUBLE y 1.399 0.0100 1.399 0.0100 -UNI CA CG1 SINGLE n 1.521 0.0100 1.521 0.0100 -UNI CA2 OA2 DOUBLE n 1.206 0.0100 1.206 0.0100 -UNI CA2 OA3 SINGLE y 1.388 0.0177 1.388 0.0177 -UNI OA3 CA4 SINGLE y 1.363 0.0100 1.363 0.0100 -UNI CA4 CA5 DOUBLE y 1.404 0.0200 1.404 0.0200 -UNI CA4 CD1 SINGLE n 1.493 0.0100 1.493 0.0100 -UNI CA5 CA6 SINGLE y 1.398 0.0100 1.398 0.0100 -UNI CA5 CD6 SINGLE n 1.512 0.0100 1.512 0.0100 -UNI CA6 OA6 SINGLE n 1.374 0.0155 1.374 0.0155 -UNI CB1 CB2 DOUBLE y 1.389 0.0100 1.389 0.0100 -UNI CB1 CB6 SINGLE y 1.389 0.0100 1.389 0.0100 -UNI CB1 CG1 SINGLE n 1.521 0.0100 1.521 0.0100 -UNI CB2 CB3 SINGLE y 1.380 0.0131 1.380 0.0131 -UNI CB3 CB4 DOUBLE y 1.381 0.0144 1.381 0.0144 -UNI CB4 CB5 SINGLE y 1.382 0.0100 1.382 0.0100 -UNI CB5 CB6 DOUBLE y 1.384 0.0100 1.384 0.0100 -UNI CB5 N SINGLE n 1.420 0.0112 1.420 0.0112 -UNI CG1 CG2 SINGLE n 1.505 0.0115 1.505 0.0115 -UNI CG2 CG3 SINGLE n 1.491 0.0125 1.491 0.0125 -UNI CG2 CG4 SINGLE n 1.491 0.0125 1.491 0.0125 -UNI CG3 CG4 SINGLE n 1.491 0.0140 1.491 0.0140 -UNI CD1 CD2 SINGLE n 1.517 0.0109 1.517 0.0109 -UNI CD2 CD3 SINGLE n 1.522 0.0142 1.522 0.0142 -UNI CD3 CD4 SINGLE n 1.509 0.0200 1.509 0.0200 -UNI CD4 CD5 SINGLE n 1.522 0.0142 1.522 0.0142 -UNI CD5 CD6 SINGLE n 1.519 0.0200 1.519 0.0200 -UNI N S SINGLE n 1.627 0.0106 1.627 0.0106 -UNI S O1 DOUBLE n 1.430 0.0100 1.430 0.0100 -UNI S O2 DOUBLE n 1.430 0.0100 1.430 0.0100 -UNI S CZ1 SINGLE n 1.757 0.0100 1.757 0.0100 -UNI CZ1 CZ2 DOUBLE y 1.378 0.0100 1.378 0.0100 -UNI CZ1 CZ6 SINGLE y 1.378 0.0100 1.378 0.0100 -UNI CZ2 CZ3 SINGLE y 1.380 0.0100 1.380 0.0100 -UNI CZ3 CZ4 DOUBLE y 1.390 0.0100 1.390 0.0100 -UNI CZ4 CZ5 SINGLE y 1.390 0.0100 1.390 0.0100 -UNI CZ4 CZ7 SINGLE n 1.441 0.0112 1.441 0.0112 -UNI CZ5 CZ6 DOUBLE y 1.380 0.0100 1.380 0.0100 -UNI CZ7 NZ7 TRIPLE n 1.149 0.0200 1.149 0.0200 -UNI OA6 HO6 SINGLE n 0.966 0.0059 0.861 0.0200 -UNI CB2 HB2 SINGLE n 1.082 0.0130 0.944 0.0174 -UNI CB3 HB3 SINGLE n 1.082 0.0130 0.943 0.0185 -UNI CB4 HB4 SINGLE n 1.082 0.0130 0.943 0.0178 -UNI CB6 HB6 SINGLE n 1.082 0.0130 0.942 0.0139 -UNI CG1 HG1 SINGLE n 1.089 0.0100 0.992 0.0147 -UNI CG2 HG2 SINGLE n 1.089 0.0100 0.987 0.0171 -UNI CG3 HG31 SINGLE n 1.089 0.0100 0.978 0.0171 -UNI CG3 HG32 SINGLE n 1.089 0.0100 0.978 0.0171 -UNI CG4 HG41 SINGLE n 1.089 0.0100 0.978 0.0171 -UNI CG4 HG42 SINGLE n 1.089 0.0100 0.978 0.0171 -UNI CD1 HD11 SINGLE n 1.089 0.0100 0.992 0.0100 -UNI CD1 HD12 SINGLE n 1.089 0.0100 0.992 0.0100 -UNI CD2 HD21 SINGLE n 1.089 0.0100 0.980 0.0160 -UNI CD2 HD22 SINGLE n 1.089 0.0100 0.980 0.0160 -UNI CD3 HD31 SINGLE n 1.089 0.0100 0.981 0.0163 -UNI CD3 HD32 SINGLE n 1.089 0.0100 0.981 0.0163 -UNI CD4 HD41 SINGLE n 1.089 0.0100 0.981 0.0163 -UNI CD4 HD42 SINGLE n 1.089 0.0100 0.981 0.0163 -UNI CD5 HD51 SINGLE n 1.089 0.0100 0.980 0.0160 -UNI CD5 HD52 SINGLE n 1.089 0.0100 0.980 0.0160 -UNI CD6 HD61 SINGLE n 1.089 0.0100 0.981 0.0150 -UNI CD6 HD62 SINGLE n 1.089 0.0100 0.981 0.0150 -UNI N HN SINGLE n 1.016 0.0100 0.863 0.0160 -UNI CZ2 HZ2 SINGLE n 1.082 0.0130 0.945 0.0130 -UNI CZ3 HZ3 SINGLE n 1.082 0.0130 0.940 0.0144 -UNI CZ5 HZ5 SINGLE n 1.082 0.0130 0.940 0.0144 -UNI CZ6 HZ6 SINGLE n 1.082 0.0130 0.945 0.0130 +UNI CA CA2 SINGLE y 1.401 0.0200 1.401 0.0200 +UNI CA CA6 DOUBLE y 1.405 0.0153 1.405 0.0153 +UNI CA CG1 SINGLE n 1.523 0.0100 1.523 0.0100 +UNI CA2 OA2 DOUBLE n 1.209 0.0100 1.209 0.0100 +UNI CA2 OA3 SINGLE y 1.371 0.0100 1.371 0.0100 +UNI OA3 CA4 SINGLE y 1.374 0.0112 1.374 0.0112 +UNI CA4 CA5 DOUBLE y 1.394 0.0152 1.394 0.0152 +UNI CA4 CD1 SINGLE n 1.502 0.0101 1.502 0.0101 +UNI CA5 CA6 SINGLE y 1.405 0.0130 1.405 0.0130 +UNI CA5 CD6 SINGLE n 1.515 0.0100 1.515 0.0100 +UNI CA6 OA6 SINGLE n 1.335 0.0100 1.335 0.0100 +UNI CB1 CB2 DOUBLE y 1.391 0.0100 1.391 0.0100 +UNI CB1 CB6 SINGLE y 1.391 0.0100 1.391 0.0100 +UNI CB1 CG1 SINGLE n 1.523 0.0100 1.523 0.0100 +UNI CB2 CB3 SINGLE y 1.379 0.0116 1.379 0.0116 +UNI CB3 CB4 DOUBLE y 1.381 0.0100 1.381 0.0100 +UNI CB4 CB5 SINGLE y 1.381 0.0100 1.381 0.0100 +UNI CB5 CB6 DOUBLE y 1.383 0.0100 1.383 0.0100 +UNI CB5 N SINGLE n 1.431 0.0101 1.431 0.0101 +UNI CG1 CG2 SINGLE n 1.506 0.0140 1.506 0.0140 +UNI CG2 CG3 SINGLE n 1.492 0.0200 1.492 0.0200 +UNI CG2 CG4 SINGLE n 1.492 0.0200 1.492 0.0200 +UNI CG3 CG4 SINGLE n 1.494 0.0133 1.494 0.0133 +UNI CD1 CD2 SINGLE n 1.527 0.0100 1.527 0.0100 +UNI CD2 CD3 SINGLE n 1.524 0.0119 1.524 0.0119 +UNI CD3 CD4 SINGLE n 1.523 0.0122 1.523 0.0122 +UNI CD4 CD5 SINGLE n 1.524 0.0119 1.524 0.0119 +UNI CD5 CD6 SINGLE n 1.527 0.0100 1.527 0.0100 +UNI N S SINGLE n 1.628 0.0112 1.628 0.0112 +UNI S O1 DOUBLE n 1.430 0.0100 1.430 0.0100 +UNI S O2 DOUBLE n 1.430 0.0100 1.430 0.0100 +UNI S CZ1 SINGLE n 1.755 0.0113 1.755 0.0113 +UNI CZ1 CZ2 DOUBLE y 1.387 0.0100 1.387 0.0100 +UNI CZ1 CZ6 SINGLE y 1.387 0.0100 1.387 0.0100 +UNI CZ2 CZ3 SINGLE y 1.382 0.0100 1.382 0.0100 +UNI CZ3 CZ4 DOUBLE y 1.391 0.0100 1.391 0.0100 +UNI CZ4 CZ5 SINGLE y 1.391 0.0100 1.391 0.0100 +UNI CZ4 CZ7 SINGLE n 1.440 0.0107 1.440 0.0107 +UNI CZ5 CZ6 DOUBLE y 1.382 0.0100 1.382 0.0100 +UNI CZ7 NZ7 TRIPLE n 1.143 0.0104 1.143 0.0104 +UNI OA6 HO6 SINGLE n 0.966 0.0059 0.858 0.0200 +UNI CB2 HB2 SINGLE n 1.085 0.0150 0.944 0.0143 +UNI CB3 HB3 SINGLE n 1.085 0.0150 0.943 0.0184 +UNI CB4 HB4 SINGLE n 1.085 0.0150 0.942 0.0189 +UNI CB6 HB6 SINGLE n 1.085 0.0150 0.941 0.0133 +UNI CG1 HG1 SINGLE n 1.092 0.0100 0.991 0.0169 +UNI CG2 HG2 SINGLE n 1.092 0.0100 0.989 0.0171 +UNI CG3 HG31 SINGLE n 1.092 0.0100 0.980 0.0132 +UNI CG3 HG32 SINGLE n 1.092 0.0100 0.980 0.0132 +UNI CG4 HG41 SINGLE n 1.092 0.0100 0.980 0.0132 +UNI CG4 HG42 SINGLE n 1.092 0.0100 0.980 0.0132 +UNI CD1 HD11 SINGLE n 1.092 0.0100 0.981 0.0113 +UNI CD1 HD12 SINGLE n 1.092 0.0100 0.981 0.0113 +UNI CD2 HD21 SINGLE n 1.092 0.0100 0.982 0.0161 +UNI CD2 HD22 SINGLE n 1.092 0.0100 0.982 0.0161 +UNI CD3 HD31 SINGLE n 1.092 0.0100 0.982 0.0163 +UNI CD3 HD32 SINGLE n 1.092 0.0100 0.982 0.0163 +UNI CD4 HD41 SINGLE n 1.092 0.0100 0.982 0.0163 +UNI CD4 HD42 SINGLE n 1.092 0.0100 0.982 0.0163 +UNI CD5 HD51 SINGLE n 1.092 0.0100 0.982 0.0161 +UNI CD5 HD52 SINGLE n 1.092 0.0100 0.982 0.0161 +UNI CD6 HD61 SINGLE n 1.092 0.0100 0.979 0.0139 +UNI CD6 HD62 SINGLE n 1.092 0.0100 0.979 0.0139 +UNI N HN SINGLE n 1.013 0.0120 0.856 0.0200 +UNI CZ2 HZ2 SINGLE n 1.085 0.0150 0.937 0.0168 +UNI CZ3 HZ3 SINGLE n 1.085 0.0150 0.943 0.0163 +UNI CZ5 HZ5 SINGLE n 1.085 0.0150 0.943 0.0163 +UNI CZ6 HZ6 SINGLE n 1.085 0.0150 0.937 0.0168 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -170,129 +240,130 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -UNI CA2 CA CA6 119.420 1.50 -UNI CA2 CA CG1 120.290 1.56 -UNI CA6 CA CG1 120.290 1.56 -UNI CA CA2 OA2 124.363 2.75 -UNI CA CA2 OA3 121.370 2.79 -UNI OA2 CA2 OA3 114.267 1.50 -UNI CA2 OA3 CA4 121.216 1.50 -UNI OA3 CA4 CA5 120.184 1.50 -UNI OA3 CA4 CD1 113.320 1.50 -UNI CA5 CA4 CD1 126.496 1.62 -UNI CA4 CA5 CA6 117.738 1.50 -UNI CA4 CA5 CD6 121.784 2.39 -UNI CA6 CA5 CD6 120.477 1.68 -UNI CA CA6 CA5 120.072 1.50 -UNI CA CA6 OA6 119.964 3.00 -UNI CA5 CA6 OA6 119.964 3.00 -UNI CA6 OA6 HO6 120.000 3.00 -UNI CB2 CB1 CB6 118.736 1.50 -UNI CB2 CB1 CG1 120.632 2.52 -UNI CB6 CB1 CG1 120.632 2.52 -UNI CB1 CB2 CB3 120.776 1.50 -UNI CB1 CB2 HB2 119.562 1.50 -UNI CB3 CB2 HB2 119.662 1.50 -UNI CB2 CB3 CB4 120.573 1.50 -UNI CB2 CB3 HB3 119.809 1.50 -UNI CB4 CB3 HB3 119.618 1.50 -UNI CB3 CB4 CB5 119.783 1.50 -UNI CB3 CB4 HB4 120.122 1.50 -UNI CB5 CB4 HB4 120.095 1.50 -UNI CB4 CB5 CB6 120.122 1.50 -UNI CB4 CB5 N 120.108 2.56 -UNI CB6 CB5 N 119.770 1.99 -UNI CB1 CB6 CB5 120.009 1.53 -UNI CB1 CB6 HB6 119.861 1.50 -UNI CB5 CB6 HB6 120.131 1.50 -UNI CA CG1 CB1 112.116 1.50 -UNI CA CG1 CG2 111.381 2.56 -UNI CA CG1 HG1 106.033 1.50 -UNI CB1 CG1 CG2 111.381 2.56 -UNI CB1 CG1 HG1 106.033 1.50 -UNI CG2 CG1 HG1 109.257 1.50 -UNI CG1 CG2 CG3 120.272 3.00 -UNI CG1 CG2 CG4 120.272 3.00 -UNI CG1 CG2 HG2 114.605 1.50 -UNI CG3 CG2 CG4 59.938 1.50 -UNI CG3 CG2 HG2 115.552 1.50 -UNI CG4 CG2 HG2 115.552 1.50 -UNI CG2 CG3 CG4 60.067 1.50 -UNI CG2 CG3 HG31 117.752 1.50 -UNI CG2 CG3 HG32 117.752 1.50 -UNI CG4 CG3 HG31 117.759 1.50 -UNI CG4 CG3 HG32 117.759 1.50 -UNI HG31 CG3 HG32 114.868 1.50 -UNI CG2 CG4 CG3 60.067 1.50 -UNI CG2 CG4 HG41 117.752 1.50 -UNI CG2 CG4 HG42 117.752 1.50 -UNI CG3 CG4 HG41 117.759 1.50 -UNI CG3 CG4 HG42 117.759 1.50 -UNI HG41 CG4 HG42 114.868 1.50 -UNI CA4 CD1 CD2 113.824 2.48 -UNI CA4 CD1 HD11 108.742 1.50 -UNI CA4 CD1 HD12 108.742 1.50 -UNI CD2 CD1 HD11 108.612 1.50 -UNI CD2 CD1 HD12 108.612 1.50 -UNI HD11 CD1 HD12 107.735 1.50 -UNI CD1 CD2 CD3 113.764 1.91 -UNI CD1 CD2 HD21 108.750 1.50 -UNI CD1 CD2 HD22 108.750 1.50 -UNI CD3 CD2 HD21 108.775 1.50 -UNI CD3 CD2 HD22 108.775 1.50 -UNI HD21 CD2 HD22 107.749 1.50 -UNI CD2 CD3 CD4 114.491 1.55 -UNI CD2 CD3 HD31 108.625 1.50 -UNI CD2 CD3 HD32 108.625 1.50 -UNI CD4 CD3 HD31 108.698 1.50 -UNI CD4 CD3 HD32 108.698 1.50 -UNI HD31 CD3 HD32 107.646 1.50 -UNI CD3 CD4 CD5 114.491 1.55 -UNI CD3 CD4 HD41 108.698 1.50 -UNI CD3 CD4 HD42 108.698 1.50 -UNI CD5 CD4 HD41 108.625 1.50 -UNI CD5 CD4 HD42 108.625 1.50 -UNI HD41 CD4 HD42 107.646 1.50 -UNI CD4 CD5 CD6 113.851 2.19 -UNI CD4 CD5 HD51 108.775 1.50 -UNI CD4 CD5 HD52 108.775 1.50 -UNI CD6 CD5 HD51 108.763 1.50 -UNI CD6 CD5 HD52 108.763 1.50 -UNI HD51 CD5 HD52 107.749 1.50 -UNI CA5 CD6 CD5 114.108 2.12 -UNI CA5 CD6 HD61 108.906 1.50 -UNI CA5 CD6 HD62 108.906 1.50 -UNI CD5 CD6 HD61 108.665 1.50 -UNI CD5 CD6 HD62 108.665 1.50 -UNI HD61 CD6 HD62 107.745 1.50 -UNI CB5 N S 124.789 3.00 -UNI CB5 N HN 117.772 1.74 -UNI S N HN 117.438 1.95 -UNI N S O1 106.760 2.22 -UNI N S O2 106.760 2.22 -UNI N S CZ1 106.694 1.50 -UNI O1 S O2 119.445 1.50 -UNI O1 S CZ1 108.260 1.50 -UNI O2 S CZ1 108.260 1.50 -UNI S CZ1 CZ2 119.806 1.50 -UNI S CZ1 CZ6 119.806 1.50 -UNI CZ2 CZ1 CZ6 120.388 1.50 -UNI CZ1 CZ2 CZ3 119.448 1.50 -UNI CZ1 CZ2 HZ2 120.231 1.50 -UNI CZ3 CZ2 HZ2 120.326 1.50 -UNI CZ2 CZ3 CZ4 120.332 1.50 -UNI CZ2 CZ3 HZ3 119.430 1.50 -UNI CZ4 CZ3 HZ3 120.238 1.50 -UNI CZ3 CZ4 CZ5 120.039 1.50 -UNI CZ3 CZ4 CZ7 119.981 1.50 -UNI CZ5 CZ4 CZ7 119.981 1.50 -UNI CZ4 CZ5 CZ6 120.332 1.50 -UNI CZ4 CZ5 HZ5 120.238 1.50 -UNI CZ6 CZ5 HZ5 119.430 1.50 -UNI CZ1 CZ6 CZ5 119.448 1.50 -UNI CZ1 CZ6 HZ6 120.231 1.50 -UNI CZ5 CZ6 HZ6 120.326 1.50 -UNI CZ4 CZ7 NZ7 177.968 1.50 +UNI CA2 CA CA6 119.410 2.35 +UNI CA2 CA CG1 120.911 2.77 +UNI CA6 CA CG1 119.679 3.00 +UNI CA CA2 OA2 125.192 1.50 +UNI CA CA2 OA3 121.167 3.00 +UNI OA2 CA2 OA3 113.640 1.50 +UNI CA2 OA3 CA4 121.229 1.50 +UNI OA3 CA4 CA5 120.517 1.50 +UNI OA3 CA4 CD1 113.499 2.00 +UNI CA5 CA4 CD1 125.984 3.00 +UNI CA4 CA5 CA6 117.610 1.50 +UNI CA4 CA5 CD6 121.739 3.00 +UNI CA6 CA5 CD6 120.651 3.00 +UNI CA CA6 CA5 120.067 1.50 +UNI CA CA6 OA6 120.335 3.00 +UNI CA5 CA6 OA6 119.598 3.00 +UNI CA6 OA6 HO6 110.149 3.00 +UNI CB2 CB1 CB6 118.682 1.50 +UNI CB2 CB1 CG1 120.659 3.00 +UNI CB6 CB1 CG1 120.659 3.00 +UNI CB1 CB2 CB3 120.732 1.50 +UNI CB1 CB2 HB2 119.436 1.50 +UNI CB3 CB2 HB2 119.832 1.50 +UNI CB2 CB3 CB4 120.591 1.50 +UNI CB2 CB3 HB3 119.801 1.50 +UNI CB4 CB3 HB3 119.608 1.50 +UNI CB3 CB4 CB5 119.650 1.50 +UNI CB3 CB4 HB4 120.203 1.50 +UNI CB5 CB4 HB4 120.147 1.50 +UNI CB4 CB5 CB6 120.150 1.50 +UNI CB4 CB5 N 120.106 3.00 +UNI CB6 CB5 N 119.744 3.00 +UNI CB1 CB6 CB5 120.195 3.00 +UNI CB1 CB6 HB6 119.747 1.50 +UNI CB5 CB6 HB6 120.059 1.50 +UNI CA CG1 CB1 112.165 1.77 +UNI CA CG1 CG2 111.481 3.00 +UNI CA CG1 HG1 106.177 1.50 +UNI CB1 CG1 CG2 111.481 3.00 +UNI CB1 CG1 HG1 106.177 1.50 +UNI CG2 CG1 HG1 109.219 1.50 +UNI CG1 CG2 CG3 120.201 3.00 +UNI CG1 CG2 CG4 120.201 3.00 +UNI CG1 CG2 HG2 114.669 2.71 +UNI CG3 CG2 CG4 59.769 1.50 +UNI CG3 CG2 HG2 115.215 3.00 +UNI CG4 CG2 HG2 115.215 3.00 +UNI CG2 CG3 CG4 60.114 1.50 +UNI CG2 CG3 HG31 117.756 1.50 +UNI CG2 CG3 HG32 117.756 1.50 +UNI CG4 CG3 HG31 117.797 2.46 +UNI CG4 CG3 HG32 117.797 2.46 +UNI HG31 CG3 HG32 114.685 3.00 +UNI CG2 CG4 CG3 60.114 1.50 +UNI CG2 CG4 HG41 117.756 1.50 +UNI CG2 CG4 HG42 117.756 1.50 +UNI CG3 CG4 HG41 117.797 2.46 +UNI CG3 CG4 HG42 117.797 2.46 +UNI HG41 CG4 HG42 114.685 3.00 +UNI CA4 CD1 CD2 113.547 2.77 +UNI CA4 CD1 HD11 108.756 1.50 +UNI CA4 CD1 HD12 108.756 1.50 +UNI CD2 CD1 HD11 108.993 1.50 +UNI CD2 CD1 HD12 108.993 1.50 +UNI HD11 CD1 HD12 107.150 2.23 +UNI CD1 CD2 CD3 113.794 3.00 +UNI CD1 CD2 HD21 109.932 1.50 +UNI CD1 CD2 HD22 109.932 1.50 +UNI CD3 CD2 HD21 108.817 1.50 +UNI CD3 CD2 HD22 108.817 1.50 +UNI HD21 CD2 HD22 107.589 2.31 +UNI CD2 CD3 CD4 114.536 3.00 +UNI CD2 CD3 HD31 108.566 1.50 +UNI CD2 CD3 HD32 108.566 1.50 +UNI CD4 CD3 HD31 108.648 1.50 +UNI CD4 CD3 HD32 108.648 1.50 +UNI HD31 CD3 HD32 107.566 1.82 +UNI CD3 CD4 CD5 114.536 3.00 +UNI CD3 CD4 HD41 108.648 1.50 +UNI CD3 CD4 HD42 108.648 1.50 +UNI CD5 CD4 HD41 108.566 1.50 +UNI CD5 CD4 HD42 108.566 1.50 +UNI HD41 CD4 HD42 107.566 1.82 +UNI CD4 CD5 CD6 113.642 2.86 +UNI CD4 CD5 HD51 108.817 1.50 +UNI CD4 CD5 HD52 108.817 1.50 +UNI CD6 CD5 HD51 108.746 2.13 +UNI CD6 CD5 HD52 108.746 2.13 +UNI HD51 CD5 HD52 107.589 2.31 +UNI CA5 CD6 CD5 114.117 3.00 +UNI CA5 CD6 HD61 108.878 1.50 +UNI CA5 CD6 HD62 108.878 1.50 +UNI CD5 CD6 HD61 108.648 1.50 +UNI CD5 CD6 HD62 108.648 1.50 +UNI HD61 CD6 HD62 107.667 2.49 +UNI CB5 N S 125.772 3.00 +UNI CB5 N HN 118.084 3.00 +UNI S N HN 116.144 3.00 +UNI N S O1 106.816 3.00 +UNI N S O2 106.816 3.00 +UNI N S CZ1 106.770 1.50 +UNI O1 S O2 119.362 1.50 +UNI O1 S CZ1 108.386 1.50 +UNI O2 S CZ1 108.386 1.50 +UNI S CZ1 CZ2 119.681 1.50 +UNI S CZ1 CZ6 119.681 1.50 +UNI CZ2 CZ1 CZ6 120.637 1.50 +UNI CZ1 CZ2 CZ3 119.559 1.50 +UNI CZ1 CZ2 HZ2 120.162 1.50 +UNI CZ3 CZ2 HZ2 120.279 1.50 +UNI CZ2 CZ3 CZ4 120.021 1.50 +UNI CZ2 CZ3 HZ3 119.602 1.50 +UNI CZ4 CZ3 HZ3 120.377 1.50 +UNI CZ3 CZ4 CZ5 120.203 1.50 +UNI CZ3 CZ4 CZ7 119.899 1.50 +UNI CZ5 CZ4 CZ7 119.899 1.50 +UNI CZ4 CZ5 CZ6 120.021 1.50 +UNI CZ4 CZ5 HZ5 120.377 1.50 +UNI CZ6 CZ5 HZ5 119.602 1.50 +UNI CZ1 CZ6 CZ5 119.559 1.50 +UNI CZ1 CZ6 HZ6 120.162 1.50 +UNI CZ5 CZ6 HZ6 120.279 1.50 +UNI CZ4 CZ7 NZ7 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -303,41 +374,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -UNI const_sp2_sp2_4 CG1 CA CA2 OA2 0.000 5.0 2 -UNI sp2_sp3_3 CA2 CA CG1 HG1 30.000 10.0 6 -UNI sp2_sp3_2 CA2 CA CG1 CG2 -90.000 10.0 6 -UNI const_25 CB2 CB3 CB4 CB5 0.000 10.0 2 -UNI const_30 CB3 CB4 CB5 N 180.000 10.0 2 -UNI const_35 N CB5 CB6 CB1 180.000 10.0 2 -UNI sp2_sp2_5 CB6 CB5 N S 0.000 5.0 2 -UNI sp3_sp3_22 CB1 CG1 CG2 CG4 60.000 10.0 3 -UNI sp3_sp3_1 CG1 CG2 CG3 CG4 60.000 10.0 3 -UNI sp3_sp3_34 HG2 CG2 CG4 CG3 -60.000 10.0 3 -UNI sp3_sp3_40 HD11 CD1 CD2 CD3 60.000 10.0 3 -UNI sp3_sp3_49 HD21 CD2 CD3 CD4 60.000 10.0 3 -UNI const_sp2_sp2_6 OA2 CA2 OA3 CA4 180.000 5.0 2 -UNI sp3_sp3_58 HD31 CD3 CD4 CD5 60.000 10.0 3 -UNI sp3_sp3_67 HD41 CD4 CD5 CD6 60.000 10.0 3 -UNI sp3_sp3_76 HD51 CD5 CD6 CA5 60.000 10.0 3 -UNI sp2_sp3_29 HN N S O1 -60.000 10.0 6 -UNI sp2_sp3_36 CZ6 CZ1 S N -150.000 10.0 6 -UNI const_41 CZ1 CZ2 CZ3 CZ4 0.000 10.0 2 -UNI other_tor_2 NZ7 CZ7 CZ4 CZ5 -90.000 10.0 1 -UNI const_43 HZ2 CZ2 CZ3 CZ4 180.000 10.0 2 -UNI const_48 HZ3 CZ3 CZ4 CZ7 0.000 10.0 2 -UNI const_53 CZ4 CZ5 CZ6 CZ1 0.000 10.0 2 -UNI other_tor_1 NZ7 CZ7 CZ4 CZ3 90.000 10.0 1 -UNI const_55 HZ5 CZ5 CZ6 CZ1 180.000 10.0 2 -UNI const_sp2_sp2_8 CD1 CA4 OA3 CA2 180.000 5.0 2 -UNI sp2_sp3_10 CA5 CA4 CD1 HD11 -30.000 10.0 6 -UNI const_12 CD1 CA4 CA5 CD6 0.000 10.0 2 -UNI sp2_sp3_16 CA6 CA5 CD6 HD61 -30.000 10.0 6 -UNI const_16 CD6 CA5 CA6 OA6 0.000 10.0 2 -UNI const_61 CB2 CB1 CB6 CB5 0.000 10.0 2 -UNI sp2_sp3_19 CB2 CB1 CG1 CA 150.000 10.0 6 -UNI sp2_sp3_21 CB2 CB1 CG1 HG1 30.000 10.0 6 -UNI const_19 CG1 CB1 CB2 CB3 180.000 10.0 2 -UNI const_21 CB1 CB2 CB3 CB4 0.000 10.0 2 +UNI const_0 CG1 CA CA2 OA2 0.000 0.0 1 +UNI sp2_sp3_1 CA2 CA CG1 CB1 150.000 20.0 6 +UNI const_1 CG1 CA CA6 OA6 0.000 0.0 1 +UNI const_2 CB2 CB3 CB4 CB5 0.000 0.0 1 +UNI const_3 CB3 CB4 CB5 N 180.000 0.0 1 +UNI const_4 N CB5 CB6 CB1 180.000 0.0 1 +UNI sp2_sp2_1 CB4 CB5 N S 180.000 5.0 2 +UNI sp3_sp3_1 CA CG1 CG2 CG3 -60.000 10.0 3 +UNI sp3_sp3_2 CG1 CG2 CG3 CG4 60.000 10.0 3 +UNI sp3_sp3_3 CG1 CG2 CG4 HG41 180.000 10.0 3 +UNI sp3_sp3_4 CA4 CD1 CD2 HD21 -60.000 10.0 3 +UNI sp3_sp3_5 CD1 CD2 CD3 CD4 180.000 10.0 3 +UNI const_5 OA2 CA2 OA3 CA4 180.000 0.0 1 +UNI sp3_sp3_6 CD2 CD3 CD4 CD5 180.000 10.0 3 +UNI sp3_sp3_7 CD3 CD4 CD5 CD6 180.000 10.0 3 +UNI sp3_sp3_8 CD4 CD5 CD6 HD61 -60.000 10.0 3 +UNI sp2_sp3_2 CB5 N S CZ1 -120.000 20.0 6 +UNI sp2_sp3_3 CZ6 CZ1 S O1 -30.000 20.0 6 +UNI const_6 S CZ1 CZ2 CZ3 180.000 0.0 1 +UNI const_7 S CZ1 CZ6 HZ6 0.000 0.0 1 +UNI const_8 CZ1 CZ2 CZ3 CZ4 0.000 0.0 1 +UNI const_9 CZ2 CZ3 CZ4 CZ7 180.000 0.0 1 +UNI const_10 CZ7 CZ4 CZ5 CZ6 180.000 0.0 1 +UNI const_11 CZ4 CZ5 CZ6 CZ1 0.000 0.0 1 +UNI const_12 CD1 CA4 OA3 CA2 180.000 0.0 1 +UNI sp2_sp3_4 OA3 CA4 CD1 CD2 -90.000 20.0 6 +UNI const_13 CD1 CA4 CA5 CD6 0.000 0.0 1 +UNI sp2_sp3_5 CA4 CA5 CD6 CD5 -90.000 20.0 6 +UNI const_14 CD6 CA5 CA6 OA6 0.000 0.0 1 +UNI sp2_sp2_2 CA CA6 OA6 HO6 180.000 5.0 2 +UNI const_15 CG1 CB1 CB6 CB5 180.000 0.0 1 +UNI sp2_sp3_6 CB2 CB1 CG1 CA 150.000 20.0 6 +UNI const_16 CG1 CB1 CB2 CB3 180.000 0.0 1 +UNI const_17 CB1 CB2 CB3 CB4 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -346,72 +417,102 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -UNI chir_1 CG1 CA CB1 CG2 positive -UNI chir_2 CG2 CG1 CG3 CG4 both -UNI chir_3 S O1 O2 N both +UNI chir_1 CG1 CA CB1 CG2 positive +UNI chir_2 CG2 CG1 CG3 CG4 both +UNI chir_3 S O1 O2 N both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -UNI plan-1 CA 0.020 -UNI plan-1 CA2 0.020 -UNI plan-1 CA4 0.020 -UNI plan-1 CA5 0.020 -UNI plan-1 CA6 0.020 -UNI plan-1 CD1 0.020 -UNI plan-1 CD6 0.020 -UNI plan-1 CG1 0.020 -UNI plan-1 OA2 0.020 -UNI plan-1 OA3 0.020 -UNI plan-1 OA6 0.020 -UNI plan-2 CB1 0.020 -UNI plan-2 CB2 0.020 -UNI plan-2 CB3 0.020 -UNI plan-2 CB4 0.020 -UNI plan-2 CB5 0.020 -UNI plan-2 CB6 0.020 -UNI plan-2 CG1 0.020 -UNI plan-2 HB2 0.020 -UNI plan-2 HB3 0.020 -UNI plan-2 HB4 0.020 -UNI plan-2 HB6 0.020 -UNI plan-2 N 0.020 -UNI plan-3 CZ1 0.020 -UNI plan-3 CZ2 0.020 -UNI plan-3 CZ3 0.020 -UNI plan-3 CZ4 0.020 -UNI plan-3 CZ5 0.020 -UNI plan-3 CZ6 0.020 -UNI plan-3 CZ7 0.020 -UNI plan-3 HZ2 0.020 -UNI plan-3 HZ3 0.020 -UNI plan-3 HZ5 0.020 -UNI plan-3 HZ6 0.020 -UNI plan-3 S 0.020 -UNI plan-4 CB5 0.020 -UNI plan-4 HN 0.020 -UNI plan-4 N 0.020 -UNI plan-4 S 0.020 +UNI plan-1 CA 0.020 +UNI plan-1 CA2 0.020 +UNI plan-1 CA4 0.020 +UNI plan-1 CA5 0.020 +UNI plan-1 CA6 0.020 +UNI plan-1 CD1 0.020 +UNI plan-1 CD6 0.020 +UNI plan-1 CG1 0.020 +UNI plan-1 OA2 0.020 +UNI plan-1 OA3 0.020 +UNI plan-1 OA6 0.020 +UNI plan-2 CB1 0.020 +UNI plan-2 CB2 0.020 +UNI plan-2 CB3 0.020 +UNI plan-2 CB4 0.020 +UNI plan-2 CB5 0.020 +UNI plan-2 CB6 0.020 +UNI plan-2 CG1 0.020 +UNI plan-2 HB2 0.020 +UNI plan-2 HB3 0.020 +UNI plan-2 HB4 0.020 +UNI plan-2 HB6 0.020 +UNI plan-2 N 0.020 +UNI plan-3 CZ1 0.020 +UNI plan-3 CZ2 0.020 +UNI plan-3 CZ3 0.020 +UNI plan-3 CZ4 0.020 +UNI plan-3 CZ5 0.020 +UNI plan-3 CZ6 0.020 +UNI plan-3 CZ7 0.020 +UNI plan-3 HZ2 0.020 +UNI plan-3 HZ3 0.020 +UNI plan-3 HZ5 0.020 +UNI plan-3 HZ6 0.020 +UNI plan-3 S 0.020 +UNI plan-4 CB5 0.020 +UNI plan-4 HN 0.020 +UNI plan-4 N 0.020 +UNI plan-4 S 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +UNI ring-1 CA YES +UNI ring-1 CA2 YES +UNI ring-1 OA3 YES +UNI ring-1 CA4 YES +UNI ring-1 CA5 YES +UNI ring-1 CA6 YES +UNI ring-2 CB1 YES +UNI ring-2 CB2 YES +UNI ring-2 CB3 YES +UNI ring-2 CB4 YES +UNI ring-2 CB5 YES +UNI ring-2 CB6 YES +UNI ring-3 CG2 NO +UNI ring-3 CG3 NO +UNI ring-3 CG4 NO +UNI ring-4 CZ1 YES +UNI ring-4 CZ2 YES +UNI ring-4 CZ3 YES +UNI ring-4 CZ4 YES +UNI ring-4 CZ5 YES +UNI ring-4 CZ6 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -UNI SMILES ACDLabs 10.04 N#Cc1ccc(cc1)S(=O)(=O)Nc2cccc(c2)C(C3=C(O)C4=C(OC3=O)CCCCCC4)C5CC5 -UNI SMILES_CANONICAL CACTVS 3.341 OC1=C([C@@H](C2CC2)c3cccc(N[S](=O)(=O)c4ccc(cc4)C#N)c3)C(=O)OC5=C1CCCCCC5 -UNI SMILES CACTVS 3.341 OC1=C([CH](C2CC2)c3cccc(N[S](=O)(=O)c4ccc(cc4)C#N)c3)C(=O)OC5=C1CCCCCC5 -UNI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)NS(=O)(=O)c2ccc(cc2)C#N)[C@H](C3CC3)C4=C(C5=C(CCCCCC5)OC4=O)O -UNI SMILES "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)NS(=O)(=O)c2ccc(cc2)C#N)C(C3CC3)C4=C(C5=C(CCCCCC5)OC4=O)O -UNI InChI InChI 1.03 InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2/t25-/m0/s1 -UNI InChIKey InChI 1.03 VCYQENLVFRTJIC-VWLOTQADSA-N +UNI SMILES ACDLabs 10.04 "N#Cc1ccc(cc1)S(=O)(=O)Nc2cccc(c2)C(C3=C(O)C4=C(OC3=O)CCCCCC4)C5CC5" +UNI SMILES_CANONICAL CACTVS 3.341 "OC1=C([C@@H](C2CC2)c3cccc(N[S](=O)(=O)c4ccc(cc4)C#N)c3)C(=O)OC5=C1CCCCCC5" +UNI SMILES CACTVS 3.341 "OC1=C([CH](C2CC2)c3cccc(N[S](=O)(=O)c4ccc(cc4)C#N)c3)C(=O)OC5=C1CCCCCC5" +UNI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)NS(=O)(=O)c2ccc(cc2)C#N)[C@H](C3CC3)C4=C(C5=C(CCCCCC5)OC4=O)O" +UNI SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)NS(=O)(=O)c2ccc(cc2)C#N)C(C3CC3)C4=C(C5=C(CCCCCC5)OC4=O)O" +UNI InChI InChI 1.03 "InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2/t25-/m0/s1" +UNI InChIKey InChI 1.03 VCYQENLVFRTJIC-VWLOTQADSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -UNI acedrg 243 "dictionary generator" -UNI acedrg_database 11 "data source" -UNI rdkit 2017.03.2 "Chemoinformatics tool" -UNI refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UNI acedrg 326 "dictionary generator" +UNI acedrg_database 12 "data source" +UNI rdkit 2023.03.3 "Chemoinformatics tool" +UNI servalcat 0.4.120 'optimization tool' diff --git a/u/UNS.cif b/u/UNS.cif index 770ee8eb8..4745bdec3 100644 --- a/u/UNS.cif +++ b/u/UNS.cif @@ -7,138 +7,197 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -UNS UNS 7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-5,8-dimethylnaphthalene-2-carbonitrile NON-POLYMER 53 33 . +UNS UNS "7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-5,8-dimethylnaphthalene-2-carbonitrile" NON-POLYMER 53 33 . data_comp_UNS loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -UNS CAH C CR6 0 516.925 -31.035 144.494 -UNS CAI C CR66 0 516.430 -31.970 145.525 -UNS CAJ C CR66 0 516.799 -33.358 145.447 -UNS CAK C CR6 0 517.646 -33.804 144.365 -UNS CAL C CR6 0 518.083 -32.864 143.422 -UNS CAM C CR16 0 517.724 -31.515 143.491 -UNS CAY C CR16 0 515.595 -31.553 146.600 -UNS CAZ C CR16 0 515.155 -32.451 147.537 -UNS CBA C CR6 0 515.510 -33.807 147.470 -UNS CBB C CR16 0 516.319 -34.249 146.440 -UNS CBC C CSP 0 515.035 -34.731 148.466 -UNS NBD N NSP 0 514.636 -35.500 149.222 -UNS C0P C CR16 0 517.431 -35.778 140.270 -UNS C00 C CR16 0 521.624 -31.927 140.324 -UNS C0D C CH2 0 519.914 -33.921 138.824 -UNS C0E C CH2 0 518.703 -34.725 138.426 -UNS C0K C CR6 0 519.214 -37.007 139.227 -UNS C0N C CR6 0 517.903 -37.998 141.075 -UNS C0O C CR16 0 517.144 -36.780 141.122 -UNS N0H N NR6 0 518.435 -35.860 139.337 -UNS N0M N NR6 0 518.898 -38.014 140.113 -UNS O0A O O2 0 518.899 -33.283 142.371 -UNS O0B O O2 0 519.504 -32.935 139.774 -UNS O0Q O O 0 520.122 -37.130 138.416 -UNS O0S O O 0 517.738 -38.981 141.797 -UNS C01 C CR6 0 522.494 -31.534 141.316 -UNS C02 C CR16 0 522.225 -31.695 142.649 -UNS C03 C CR16 0 521.023 -32.282 143.019 -UNS C04 C CR6 0 520.120 -32.689 142.060 -UNS C05 C CR6 0 520.422 -32.514 140.699 -UNS C31 C CH3 0 518.045 -35.258 144.267 -UNS C32 C CH3 0 516.570 -29.571 144.526 -UNS F33 F F 0 523.667 -30.963 140.948 -UNS H1 H H 0 518.030 -30.932 142.853 -UNS H2 H H 0 515.339 -30.650 146.672 -UNS H3 H H 0 514.601 -32.148 148.241 -UNS H4 H H 0 516.552 -35.162 146.404 -UNS H5 H H 0 516.926 -34.995 140.317 -UNS H6 H H 0 521.829 -31.808 139.412 -UNS H7 H H 0 520.301 -33.483 138.025 -UNS H8 H H 0 520.601 -34.517 139.217 -UNS H9 H H 0 518.832 -35.068 137.514 -UNS H10 H H 0 517.918 -34.133 138.408 -UNS H11 H H 0 516.452 -36.684 141.743 -UNS H12 H H 0 519.391 -38.753 140.053 -UNS H13 H H 0 522.842 -31.415 143.303 -UNS H14 H H 0 520.823 -32.400 143.931 -UNS H15 H H 0 518.529 -35.518 145.069 -UNS H16 H H 0 518.611 -35.408 143.494 -UNS H17 H H 0 517.247 -35.810 144.186 -UNS H18 H H 0 515.606 -29.469 144.607 -UNS H19 H H 0 516.869 -29.135 143.709 -UNS H20 H H 0 517.000 -29.147 145.289 +UNS CAH C1 C CR6 0 517.129 -30.796 145.008 +UNS CAI C2 C CR66 0 516.423 -31.790 145.798 +UNS CAJ C3 C CR66 0 516.599 -33.182 145.496 +UNS CAK C4 C CR6 0 517.484 -33.570 144.404 +UNS CAL C5 C CR6 0 518.120 -32.565 143.668 +UNS CAM C6 C CR16 0 517.961 -31.221 143.997 +UNS CAY C7 C CR16 0 515.556 -31.430 146.870 +UNS CAZ C8 C CR16 0 514.897 -32.369 147.605 +UNS CBA C9 C CR6 0 515.065 -33.738 147.315 +UNS CBB C10 C CR16 0 515.888 -34.136 146.291 +UNS CBC C11 C CSP 0 514.359 -34.719 148.104 +UNS NBD N1 N NSP 0 513.801 -35.495 148.731 +UNS C0P C12 C CR16 0 517.577 -36.173 140.315 +UNS C00 C13 C CR16 0 521.698 -32.267 140.291 +UNS C0D C14 C CH2 0 519.758 -33.993 138.816 +UNS C0E C15 C CH2 0 518.570 -34.862 138.472 +UNS C0K C16 C CR6 0 519.283 -37.181 138.964 +UNS C0N C17 C CR6 0 518.238 -38.415 140.825 +UNS C0O C18 C CR16 0 517.437 -37.252 141.074 +UNS N0H N2 N NH0 0 518.469 -36.094 139.282 +UNS N0M N3 N NH1 0 519.116 -38.283 139.767 +UNS O0A O1 O O 0 518.991 -32.960 142.643 +UNS O0B O2 O O 0 519.599 -33.563 140.180 +UNS O0Q O3 O O 0 520.094 -37.172 138.050 +UNS O0S O4 O O 0 518.197 -39.472 141.459 +UNS C01 C19 C CR6 0 522.501 -31.478 141.073 +UNS C02 C20 C CR16 0 522.201 -31.145 142.360 +UNS C03 C21 C CR16 0 521.032 -31.638 142.905 +UNS C04 C22 C CR6 0 520.171 -32.397 142.138 +UNS C05 C23 C CR6 0 520.516 -32.771 140.833 +UNS C31 C24 C CH3 0 517.691 -35.024 144.056 +UNS C32 C25 C CH3 0 517.008 -29.311 145.258 +UNS F33 F1 F F 0 523.655 -31.006 140.529 +UNS H1 H1 H H 0 518.405 -30.568 143.486 +UNS H2 H2 H H 0 515.427 -30.524 147.083 +UNS H3 H3 H H 0 514.329 -32.098 148.309 +UNS H4 H4 H H 0 515.986 -35.058 146.116 +UNS H5 H5 H H 0 517.044 -35.429 140.501 +UNS H6 H6 H H 0 521.945 -32.470 139.407 +UNS H7 H7 H H 0 519.795 -33.209 138.216 +UNS H8 H8 H H 0 520.597 -34.506 138.719 +UNS H9 H9 H H 0 518.624 -35.109 137.527 +UNS H10 H10 H H 0 517.754 -34.334 138.585 +UNS H11 H11 H H 0 516.813 -37.256 141.776 +UNS H12 H12 H H 0 519.622 -38.969 139.582 +UNS H13 H13 H H 0 522.778 -30.601 142.867 +UNS H14 H14 H H 0 520.803 -31.416 143.789 +UNS H15 H15 H H 0 517.992 -35.509 144.841 +UNS H16 H16 H H 0 518.354 -35.122 143.360 +UNS H17 H17 H H 0 516.854 -35.407 143.749 +UNS H18 H18 H H 0 516.073 -29.051 145.251 +UNS H19 H19 H H 0 517.476 -28.808 144.572 +UNS H20 H20 H H 0 517.389 -29.094 146.123 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +UNS CAH C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CH3){1|H<1>,1|O<2>,3|C<3>} +UNS CAI C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,3|H<1>} +UNS CAJ C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){1|C<2>,1|C<4>,1|H<1>,1|O<2>,2|C<3>} +UNS CAK C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CH3){2|H<1>,3|C<3>} +UNS CAL C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(OC[6a]){1|C<4>,2|C<3>} +UNS CAM C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]O)(H){1|C<4>,2|C<3>} +UNS CAY C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|C<4>,3|C<3>} +UNS CAZ C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +UNS CBA C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CN){1|H<1>,2|C<3>} +UNS CBB C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,3|C<3>} +UNS CBC C(C[6a]C[6a]2)(N) +UNS NBD N(CC[6a]) +UNS C0P C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(H){1|N<3>,2|O<1>} +UNS C00 C[6a](C[6a]C[6a]F)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +UNS C0D C(CN[6a]HH)(OC[6a])(H)2 +UNS C0E C(N[6a]C[6a]2)(CHHO)(H)2 +UNS C0K C[6a](N[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|O<1>} +UNS C0N C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +UNS C0O C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +UNS N0H N[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CCHH){1|C<3>,2|H<1>} +UNS N0M N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +UNS O0A O(C[6a]C[6a]2)2 +UNS O0B O(C[6a]C[6a]2)(CCHH) +UNS O0Q O(C[6a]N[6a]2) +UNS O0S O(C[6a]C[6a]N[6a]) +UNS C01 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|H<1>,1|O<2>} +UNS C02 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +UNS C03 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|F<1>,1|O<2>} +UNS C04 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC[6a]){1|C<3>,2|H<1>} +UNS C05 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|F<1>,1|H<1>} +UNS C31 C(C[6a]C[6a,6a]C[6a])(H)3 +UNS C32 C(C[6a]C[6a,6a]C[6a])(H)3 +UNS F33 F(C[6a]C[6a]2) +UNS H1 H(C[6a]C[6a]2) +UNS H2 H(C[6a]C[6a,6a]C[6a]) +UNS H3 H(C[6a]C[6a]2) +UNS H4 H(C[6a]C[6a,6a]C[6a]) +UNS H5 H(C[6a]C[6a]N[6a]) +UNS H6 H(C[6a]C[6a]2) +UNS H7 H(CCHO) +UNS H8 H(CCHO) +UNS H9 H(CN[6a]CH) +UNS H10 H(CN[6a]CH) +UNS H11 H(C[6a]C[6a]2) +UNS H12 H(N[6a]C[6a]2) +UNS H13 H(C[6a]C[6a]2) +UNS H14 H(C[6a]C[6a]2) +UNS H15 H(CC[6a]HH) +UNS H16 H(CC[6a]HH) +UNS H17 H(CC[6a]HH) +UNS H18 H(CC[6a]HH) +UNS H19 H(CC[6a]HH) +UNS H20 H(CC[6a]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -UNS C0K O0Q DOUBLE n 1.222 0.0104 1.222 0.0104 -UNS C0D C0E SINGLE n 1.504 0.0170 1.504 0.0170 -UNS C0E N0H SINGLE n 1.471 0.0138 1.471 0.0138 -UNS C0D O0B SINGLE n 1.427 0.0103 1.427 0.0103 -UNS C0K N0H SINGLE y 1.383 0.0100 1.383 0.0100 -UNS C0K N0M SINGLE y 1.373 0.0104 1.373 0.0104 -UNS C0P N0H SINGLE y 1.367 0.0110 1.367 0.0110 -UNS C0N N0M SINGLE y 1.381 0.0100 1.381 0.0100 -UNS O0B C05 SINGLE n 1.367 0.0100 1.367 0.0100 -UNS C0P C0O DOUBLE y 1.343 0.0119 1.343 0.0119 -UNS C00 C05 DOUBLE y 1.385 0.0100 1.385 0.0100 -UNS C00 C01 SINGLE y 1.375 0.0100 1.375 0.0100 -UNS C01 F33 SINGLE n 1.355 0.0107 1.355 0.0107 -UNS C0N C0O SINGLE y 1.434 0.0100 1.434 0.0100 -UNS C0N O0S DOUBLE n 1.231 0.0100 1.231 0.0100 -UNS C04 C05 SINGLE y 1.398 0.0100 1.398 0.0100 -UNS C01 C02 DOUBLE y 1.367 0.0111 1.367 0.0111 -UNS O0A C04 SINGLE n 1.389 0.0100 1.389 0.0100 -UNS C03 C04 DOUBLE y 1.372 0.0100 1.372 0.0100 +UNS C0K O0Q DOUBLE n 1.221 0.0110 1.221 0.0110 +UNS C0D C0E SINGLE n 1.508 0.0133 1.508 0.0133 +UNS C0E N0H SINGLE n 1.472 0.0100 1.472 0.0100 +UNS C0D O0B SINGLE n 1.431 0.0120 1.431 0.0120 +UNS C0K N0H SINGLE y 1.381 0.0163 1.381 0.0163 +UNS C0K N0M SINGLE y 1.375 0.0100 1.375 0.0100 +UNS C0P N0H SINGLE y 1.364 0.0100 1.364 0.0100 +UNS C0N N0M SINGLE y 1.382 0.0100 1.382 0.0100 +UNS O0B C05 SINGLE n 1.366 0.0103 1.366 0.0103 +UNS C0P C0O DOUBLE y 1.327 0.0100 1.327 0.0100 +UNS C00 C05 DOUBLE y 1.385 0.0105 1.385 0.0105 +UNS C00 C01 SINGLE y 1.372 0.0100 1.372 0.0100 +UNS C01 F33 SINGLE n 1.360 0.0100 1.360 0.0100 +UNS C0N C0O SINGLE y 1.435 0.0100 1.435 0.0100 +UNS C0N O0S DOUBLE n 1.233 0.0100 1.233 0.0100 +UNS C04 C05 SINGLE y 1.396 0.0100 1.396 0.0100 +UNS C01 C02 DOUBLE y 1.368 0.0119 1.368 0.0119 +UNS O0A C04 SINGLE n 1.394 0.0100 1.394 0.0100 +UNS C03 C04 DOUBLE y 1.373 0.0138 1.373 0.0138 UNS C02 C03 SINGLE y 1.383 0.0100 1.383 0.0100 -UNS CAL O0A SINGLE n 1.388 0.0129 1.388 0.0129 -UNS CAL CAM SINGLE y 1.387 0.0131 1.387 0.0131 -UNS CAH CAM DOUBLE y 1.357 0.0171 1.357 0.0171 -UNS CAK CAL DOUBLE y 1.392 0.0100 1.392 0.0100 -UNS CAH C32 SINGLE n 1.502 0.0139 1.502 0.0139 -UNS CAH CAI SINGLE y 1.459 0.0200 1.459 0.0200 -UNS CAK C31 SINGLE n 1.504 0.0124 1.504 0.0124 -UNS CAJ CAK SINGLE y 1.429 0.0140 1.429 0.0140 -UNS CAI CAJ DOUBLE y 1.430 0.0125 1.430 0.0125 +UNS CAL O0A SINGLE n 1.392 0.0100 1.392 0.0100 +UNS CAL CAM SINGLE y 1.390 0.0100 1.390 0.0100 +UNS CAH CAM DOUBLE y 1.376 0.0100 1.376 0.0100 +UNS CAK CAL DOUBLE y 1.393 0.0100 1.393 0.0100 +UNS CAH C32 SINGLE n 1.501 0.0141 1.501 0.0141 +UNS CAH CAI SINGLE y 1.437 0.0200 1.437 0.0200 +UNS CAK C31 SINGLE n 1.504 0.0100 1.504 0.0100 +UNS CAJ CAK SINGLE y 1.443 0.0140 1.443 0.0140 +UNS CAI CAJ DOUBLE y 1.431 0.0100 1.431 0.0100 UNS CAI CAY SINGLE y 1.419 0.0100 1.419 0.0100 -UNS CAJ CBB SINGLE y 1.410 0.0105 1.410 0.0105 -UNS CAY CAZ DOUBLE y 1.366 0.0125 1.366 0.0125 -UNS CBA CBB DOUBLE y 1.378 0.0100 1.378 0.0100 -UNS CAZ CBA SINGLE y 1.399 0.0124 1.399 0.0124 -UNS CBA CBC SINGLE n 1.440 0.0102 1.440 0.0102 -UNS CBC NBD TRIPLE n 1.149 0.0200 1.149 0.0200 -UNS CAM H1 SINGLE n 1.082 0.0130 0.918 0.0200 -UNS CAY H2 SINGLE n 1.082 0.0130 0.943 0.0175 -UNS CAZ H3 SINGLE n 1.082 0.0130 0.945 0.0184 -UNS CBB H4 SINGLE n 1.082 0.0130 0.945 0.0200 -UNS C0P H5 SINGLE n 1.082 0.0130 0.933 0.0100 -UNS C00 H6 SINGLE n 1.082 0.0130 0.943 0.0167 -UNS C0D H7 SINGLE n 1.089 0.0100 0.990 0.0100 -UNS C0D H8 SINGLE n 1.089 0.0100 0.990 0.0100 -UNS C0E H9 SINGLE n 1.089 0.0100 0.983 0.0100 -UNS C0E H10 SINGLE n 1.089 0.0100 0.983 0.0100 -UNS C0O H11 SINGLE n 1.082 0.0130 0.935 0.0100 -UNS N0M H12 SINGLE n 1.016 0.0100 0.889 0.0200 -UNS C02 H13 SINGLE n 1.082 0.0130 0.942 0.0131 -UNS C03 H14 SINGLE n 1.082 0.0130 0.942 0.0170 -UNS C31 H15 SINGLE n 1.089 0.0100 0.973 0.0200 -UNS C31 H16 SINGLE n 1.089 0.0100 0.973 0.0200 -UNS C31 H17 SINGLE n 1.089 0.0100 0.973 0.0200 -UNS C32 H18 SINGLE n 1.089 0.0100 0.973 0.0200 -UNS C32 H19 SINGLE n 1.089 0.0100 0.973 0.0200 -UNS C32 H20 SINGLE n 1.089 0.0100 0.973 0.0200 +UNS CAJ CBB SINGLE y 1.420 0.0134 1.420 0.0134 +UNS CAY CAZ DOUBLE y 1.364 0.0100 1.364 0.0100 +UNS CBA CBB DOUBLE y 1.374 0.0100 1.374 0.0100 +UNS CAZ CBA SINGLE y 1.414 0.0100 1.414 0.0100 +UNS CBA CBC SINGLE n 1.443 0.0100 1.443 0.0100 +UNS CBC NBD TRIPLE n 1.143 0.0104 1.143 0.0104 +UNS CAM H1 SINGLE n 1.085 0.0150 0.942 0.0153 +UNS CAY H2 SINGLE n 1.085 0.0150 0.943 0.0187 +UNS CAZ H3 SINGLE n 1.085 0.0150 0.944 0.0182 +UNS CBB H4 SINGLE n 1.085 0.0150 0.945 0.0100 +UNS C0P H5 SINGLE n 1.085 0.0150 0.934 0.0100 +UNS C00 H6 SINGLE n 1.085 0.0150 0.941 0.0140 +UNS C0D H7 SINGLE n 1.092 0.0100 0.988 0.0100 +UNS C0D H8 SINGLE n 1.092 0.0100 0.988 0.0100 +UNS C0E H9 SINGLE n 1.092 0.0100 0.978 0.0135 +UNS C0E H10 SINGLE n 1.092 0.0100 0.978 0.0135 +UNS C0O H11 SINGLE n 1.085 0.0150 0.939 0.0100 +UNS N0M H12 SINGLE n 1.013 0.0120 0.872 0.0200 +UNS C02 H13 SINGLE n 1.085 0.0150 0.941 0.0128 +UNS C03 H14 SINGLE n 1.085 0.0150 0.942 0.0182 +UNS C31 H15 SINGLE n 1.092 0.0100 0.970 0.0185 +UNS C31 H16 SINGLE n 1.092 0.0100 0.970 0.0185 +UNS C31 H17 SINGLE n 1.092 0.0100 0.970 0.0185 +UNS C32 H18 SINGLE n 1.092 0.0100 0.970 0.0185 +UNS C32 H19 SINGLE n 1.092 0.0100 0.970 0.0185 +UNS C32 H20 SINGLE n 1.092 0.0100 0.970 0.0185 loop_ _chem_comp_angle.comp_id @@ -147,99 +206,99 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -UNS CAM CAH C32 119.986 2.09 -UNS CAM CAH CAI 119.267 1.50 -UNS C32 CAH CAI 120.747 1.70 -UNS CAH CAI CAJ 119.700 1.50 -UNS CAH CAI CAY 121.665 1.50 -UNS CAJ CAI CAY 118.635 1.50 -UNS CAK CAJ CAI 119.700 1.50 -UNS CAK CAJ CBB 120.875 1.50 -UNS CAI CAJ CBB 119.425 1.50 -UNS CAL CAK C31 120.950 1.50 -UNS CAL CAK CAJ 119.039 1.50 -UNS C31 CAK CAJ 120.011 1.70 -UNS O0A CAL CAM 119.976 3.00 -UNS O0A CAL CAK 118.448 1.78 -UNS CAM CAL CAK 121.576 1.50 -UNS CAL CAM CAH 120.718 1.50 -UNS CAL CAM H1 120.075 1.50 -UNS CAH CAM H1 119.207 1.50 -UNS CAI CAY CAZ 120.919 1.50 -UNS CAI CAY H2 119.449 1.50 -UNS CAZ CAY H2 119.633 1.50 -UNS CAY CAZ CBA 121.066 1.50 -UNS CAY CAZ H3 119.293 1.50 -UNS CBA CAZ H3 119.641 1.50 -UNS CBB CBA CAZ 119.121 1.50 -UNS CBB CBA CBC 120.413 1.50 -UNS CAZ CBA CBC 120.465 1.50 -UNS CAJ CBB CBA 120.835 1.50 -UNS CAJ CBB H4 119.535 1.50 -UNS CBA CBB H4 119.631 1.50 -UNS CBA CBC NBD 177.968 1.50 -UNS N0H C0P C0O 122.666 1.50 -UNS N0H C0P H5 118.649 1.50 -UNS C0O C0P H5 118.685 1.50 -UNS C05 C00 C01 118.271 1.50 -UNS C05 C00 H6 120.204 1.50 -UNS C01 C00 H6 121.525 1.50 -UNS C0E C0D O0B 107.560 1.73 -UNS C0E C0D H7 109.619 1.50 -UNS C0E C0D H8 109.619 1.50 -UNS O0B C0D H7 109.991 1.50 -UNS O0B C0D H8 109.991 1.50 -UNS H7 C0D H8 108.319 1.50 -UNS C0D C0E N0H 112.567 1.89 -UNS C0D C0E H9 109.062 1.50 -UNS C0D C0E H10 109.062 1.50 -UNS N0H C0E H9 108.980 1.50 -UNS N0H C0E H10 108.980 1.50 -UNS H9 C0E H10 107.833 1.50 -UNS O0Q C0K N0H 122.932 1.50 -UNS O0Q C0K N0M 122.187 1.50 -UNS N0H C0K N0M 114.881 1.50 -UNS N0M C0N C0O 114.483 1.50 -UNS N0M C0N O0S 119.489 1.50 -UNS C0O C0N O0S 126.028 1.50 -UNS C0P C0O C0N 119.971 1.50 -UNS C0P C0O H11 120.072 1.50 -UNS C0N C0O H11 119.958 1.50 -UNS C0E N0H C0K 118.165 1.50 -UNS C0E N0H C0P 120.778 1.50 -UNS C0K N0H C0P 121.057 1.50 -UNS C0K N0M C0N 126.946 1.50 -UNS C0K N0M H12 115.970 1.50 -UNS C0N N0M H12 117.080 1.73 -UNS C04 O0A CAL 118.469 2.57 -UNS C0D O0B C05 117.255 1.53 -UNS C00 C01 F33 117.889 1.50 -UNS C00 C01 C02 123.424 1.50 -UNS F33 C01 C02 118.686 1.50 -UNS C01 C02 C03 118.715 1.50 -UNS C01 C02 H13 120.717 1.50 -UNS C03 C02 H13 120.567 1.50 -UNS C04 C03 C02 120.078 1.50 -UNS C04 C03 H14 119.825 1.50 -UNS C02 C03 H14 120.096 1.50 -UNS C05 C04 O0A 117.829 2.02 -UNS C05 C04 C03 119.756 1.50 -UNS O0A C04 C03 122.415 2.43 -UNS O0B C05 C00 122.647 3.00 -UNS O0B C05 C04 117.597 2.33 -UNS C00 C05 C04 119.756 1.50 -UNS CAK C31 H15 109.749 1.50 -UNS CAK C31 H16 109.749 1.50 -UNS CAK C31 H17 109.749 1.50 -UNS H15 C31 H16 109.180 1.50 -UNS H15 C31 H17 109.180 1.50 -UNS H16 C31 H17 109.180 1.50 -UNS CAH C32 H18 109.769 1.50 -UNS CAH C32 H19 109.769 1.50 -UNS CAH C32 H20 109.769 1.50 -UNS H18 C32 H19 109.180 1.50 -UNS H18 C32 H20 109.180 1.50 -UNS H19 C32 H20 109.180 1.50 +UNS CAM CAH C32 119.240 1.50 +UNS CAM CAH CAI 119.106 1.50 +UNS C32 CAH CAI 121.654 2.48 +UNS CAH CAI CAJ 119.745 1.50 +UNS CAH CAI CAY 121.799 1.71 +UNS CAJ CAI CAY 118.456 1.50 +UNS CAK CAJ CAI 119.682 1.50 +UNS CAK CAJ CBB 121.906 1.71 +UNS CAI CAJ CBB 118.412 1.50 +UNS CAL CAK C31 121.068 1.77 +UNS CAL CAK CAJ 118.810 1.50 +UNS C31 CAK CAJ 120.122 2.86 +UNS O0A CAL CAM 120.043 3.00 +UNS O0A CAL CAK 118.604 3.00 +UNS CAM CAL CAK 121.353 1.50 +UNS CAL CAM CAH 121.303 1.50 +UNS CAL CAM H1 119.869 1.50 +UNS CAH CAM H1 118.828 1.50 +UNS CAI CAY CAZ 121.338 1.50 +UNS CAI CAY H2 119.242 1.50 +UNS CAZ CAY H2 119.420 1.50 +UNS CAY CAZ CBA 120.292 1.50 +UNS CAY CAZ H3 119.605 1.50 +UNS CBA CAZ H3 120.103 1.50 +UNS CBB CBA CAZ 120.577 1.50 +UNS CBB CBA CBC 120.125 1.50 +UNS CAZ CBA CBC 119.290 1.50 +UNS CAJ CBB CBA 120.933 1.50 +UNS CAJ CBB H4 119.136 1.50 +UNS CBA CBB H4 119.930 1.50 +UNS CBA CBC NBD 180.000 3.00 +UNS N0H C0P C0O 122.741 1.50 +UNS N0H C0P H5 118.629 1.50 +UNS C0O C0P H5 118.630 1.50 +UNS C05 C00 C01 118.176 1.50 +UNS C05 C00 H6 120.310 1.50 +UNS C01 C00 H6 121.514 1.50 +UNS C0E C0D O0B 106.136 1.50 +UNS C0E C0D H7 110.465 1.50 +UNS C0E C0D H8 110.465 1.50 +UNS O0B C0D H7 109.849 1.50 +UNS O0B C0D H8 109.849 1.50 +UNS H7 C0D H8 108.657 1.50 +UNS C0D C0E N0H 112.456 2.03 +UNS C0D C0E H9 109.172 1.50 +UNS C0D C0E H10 109.172 1.50 +UNS N0H C0E H9 108.972 1.50 +UNS N0H C0E H10 108.972 1.50 +UNS H9 C0E H10 107.892 1.50 +UNS O0Q C0K N0H 122.959 1.50 +UNS O0Q C0K N0M 122.243 1.50 +UNS N0H C0K N0M 114.799 1.50 +UNS N0M C0N C0O 114.496 1.50 +UNS N0M C0N O0S 119.668 1.50 +UNS C0O C0N O0S 125.836 1.50 +UNS C0P C0O C0N 119.994 1.50 +UNS C0P C0O H11 120.078 1.50 +UNS C0N C0O H11 119.928 1.50 +UNS C0E N0H C0K 118.246 1.50 +UNS C0E N0H C0P 120.745 1.50 +UNS C0K N0H C0P 121.008 1.50 +UNS C0K N0M C0N 126.957 1.50 +UNS C0K N0M H12 115.864 2.73 +UNS C0N N0M H12 117.183 3.00 +UNS C04 O0A CAL 118.073 3.00 +UNS C0D O0B C05 117.353 2.02 +UNS C00 C01 F33 117.974 1.50 +UNS C00 C01 C02 123.342 1.50 +UNS F33 C01 C02 118.684 1.50 +UNS C01 C02 C03 118.394 1.50 +UNS C01 C02 H13 120.847 1.50 +UNS C03 C02 H13 120.759 1.50 +UNS C04 C03 C02 119.751 1.50 +UNS C04 C03 H14 120.112 1.50 +UNS C02 C03 H14 120.145 1.50 +UNS C05 C04 O0A 117.576 3.00 +UNS C05 C04 C03 120.842 1.50 +UNS O0A C04 C03 121.582 3.00 +UNS O0B C05 C00 122.859 3.00 +UNS O0B C05 C04 117.656 1.50 +UNS C00 C05 C04 119.485 1.50 +UNS CAK C31 H15 109.710 1.50 +UNS CAK C31 H16 109.710 1.50 +UNS CAK C31 H17 109.710 1.50 +UNS H15 C31 H16 109.207 2.17 +UNS H15 C31 H17 109.207 2.17 +UNS H16 C31 H17 109.207 2.17 +UNS CAH C32 H18 109.753 1.50 +UNS CAH C32 H19 109.753 1.50 +UNS CAH C32 H20 109.753 1.50 +UNS H18 C32 H19 109.207 2.17 +UNS H18 C32 H20 109.207 2.17 +UNS H19 C32 H20 109.207 2.17 loop_ _chem_comp_tor.comp_id @@ -251,38 +310,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -UNS const_87 C32 CAH CAI CAJ 180.000 10.0 2 -UNS sp2_sp3_7 CAM CAH C32 H18 150.000 10.0 6 -UNS const_43 C32 CAH CAM CAL 180.000 10.0 2 -UNS const_77 C0N C0O C0P N0H 0.000 10.0 2 -UNS const_22 C0O C0P N0H C0E 180.000 10.0 2 -UNS const_82 C05 C00 C01 F33 180.000 10.0 2 -UNS const_sp2_sp2_2 C01 C00 C05 O0B 180.000 5.0 2 +UNS const_0 C32 CAH CAI CAJ 180.000 0.0 1 +UNS sp2_sp3_1 CAM CAH C32 H18 150.000 20.0 6 +UNS const_1 C32 CAH CAM CAL 180.000 0.0 1 +UNS const_2 C0N C0O C0P N0H 0.000 0.0 1 +UNS const_3 C0O C0P N0H C0E 180.000 0.0 1 +UNS const_4 C05 C00 C01 F33 180.000 0.0 1 +UNS const_5 C01 C00 C05 O0B 180.000 0.0 1 UNS sp3_sp3_1 O0B C0D C0E N0H 180.000 10.0 3 -UNS sp3_sp3_10 C0E C0D O0B C05 180.000 10.0 3 -UNS sp2_sp3_2 C0K N0H C0E C0D -90.000 10.0 6 -UNS const_28 O0Q C0K N0H C0E 0.000 10.0 2 -UNS const_31 O0Q C0K N0M C0N 180.000 10.0 2 -UNS const_39 O0S C0N C0O C0P 180.000 10.0 2 -UNS const_35 O0S C0N N0M C0K 180.000 10.0 2 -UNS const_57 CAH CAI CAJ CAK 0.000 10.0 2 -UNS const_91 CAH CAI CAY CAZ 180.000 10.0 2 -UNS sp2_sp2_3 C05 C04 O0A CAL 180.000 5.0 2 -UNS sp2_sp2_1 C00 C05 O0B C0D 180.000 5.0 2 -UNS const_19 F33 C01 C02 C03 180.000 10.0 2 -UNS const_13 C01 C02 C03 C04 0.000 10.0 2 -UNS const_10 C02 C03 C04 O0A 180.000 10.0 2 -UNS const_sp2_sp2_8 O0A C04 C05 O0B 0.000 5.0 2 -UNS const_54 CAI CAJ CAK C31 180.000 10.0 2 -UNS const_63 CAK CAJ CBB CBA 180.000 10.0 2 -UNS sp2_sp3_13 CAL CAK C31 H15 150.000 10.0 6 -UNS const_52 C31 CAK CAL O0A 0.000 10.0 2 -UNS sp2_sp2_5 CAM CAL O0A C04 180.000 5.0 2 -UNS const_47 O0A CAL CAM CAH 180.000 10.0 2 -UNS const_73 CAI CAY CAZ CBA 0.000 10.0 2 -UNS const_70 CAY CAZ CBA CBC 180.000 10.0 2 -UNS other_tor_1 NBD CBC CBA CBB 90.000 10.0 1 -UNS const_67 CBC CBA CBB CAJ 180.000 10.0 2 +UNS sp2_sp3_2 C0E C0D O0B C05 180.000 20.0 3 +UNS sp2_sp3_3 C0K N0H C0E C0D -90.000 20.0 6 +UNS const_6 O0Q C0K N0H C0E 0.000 0.0 1 +UNS const_7 O0Q C0K N0M C0N 180.000 0.0 1 +UNS const_8 O0S C0N C0O C0P 180.000 0.0 1 +UNS const_9 O0S C0N N0M C0K 180.000 0.0 1 +UNS const_10 CAH CAI CAJ CAK 0.000 0.0 1 +UNS const_11 CAH CAI CAY CAZ 180.000 0.0 1 +UNS sp2_sp2_1 C05 C04 O0A CAL 180.000 5.0 2 +UNS sp2_sp2_2 C00 C05 O0B C0D 180.000 5.0 2 +UNS const_12 F33 C01 C02 C03 180.000 0.0 1 +UNS const_13 C01 C02 C03 C04 0.000 0.0 1 +UNS const_14 C02 C03 C04 O0A 180.000 0.0 1 +UNS const_15 O0A C04 C05 O0B 0.000 0.0 1 +UNS const_16 CAI CAJ CAK C31 180.000 0.0 1 +UNS const_17 CAK CAJ CBB CBA 180.000 0.0 1 +UNS sp2_sp3_4 CAL CAK C31 H15 150.000 20.0 6 +UNS const_18 C31 CAK CAL O0A 0.000 0.0 1 +UNS sp2_sp2_3 CAM CAL O0A C04 180.000 5.0 2 +UNS const_19 O0A CAL CAM CAH 180.000 0.0 1 +UNS const_20 CAI CAY CAZ CBA 0.000 0.0 1 +UNS const_21 CAY CAZ CBA CBC 180.000 0.0 1 +UNS const_22 CBC CBA CBB CAJ 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -298,14 +356,8 @@ UNS plan-1 CAK 0.020 UNS plan-1 CAL 0.020 UNS plan-1 CAM 0.020 UNS plan-1 CAY 0.020 -UNS plan-1 CAZ 0.020 -UNS plan-1 CBA 0.020 UNS plan-1 CBB 0.020 -UNS plan-1 CBC 0.020 -UNS plan-1 H1 0.020 -UNS plan-1 H2 0.020 -UNS plan-1 H3 0.020 -UNS plan-1 H4 0.020 +UNS plan-1 H1 0.020 UNS plan-1 O0A 0.020 UNS plan-2 C0E 0.020 UNS plan-2 C0K 0.020 @@ -314,7 +366,7 @@ UNS plan-2 C0O 0.020 UNS plan-2 C0P 0.020 UNS plan-2 H11 0.020 UNS plan-2 H12 0.020 -UNS plan-2 H5 0.020 +UNS plan-2 H5 0.020 UNS plan-2 N0H 0.020 UNS plan-2 N0M 0.020 UNS plan-2 O0Q 0.020 @@ -328,9 +380,51 @@ UNS plan-3 C05 0.020 UNS plan-3 F33 0.020 UNS plan-3 H13 0.020 UNS plan-3 H14 0.020 -UNS plan-3 H6 0.020 +UNS plan-3 H6 0.020 UNS plan-3 O0A 0.020 UNS plan-3 O0B 0.020 +UNS plan-4 CAH 0.020 +UNS plan-4 CAI 0.020 +UNS plan-4 CAJ 0.020 +UNS plan-4 CAK 0.020 +UNS plan-4 CAY 0.020 +UNS plan-4 CAZ 0.020 +UNS plan-4 CBA 0.020 +UNS plan-4 CBB 0.020 +UNS plan-4 CBC 0.020 +UNS plan-4 H2 0.020 +UNS plan-4 H3 0.020 +UNS plan-4 H4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +UNS ring-1 CAH YES +UNS ring-1 CAI YES +UNS ring-1 CAJ YES +UNS ring-1 CAK YES +UNS ring-1 CAL YES +UNS ring-1 CAM YES +UNS ring-2 C0P YES +UNS ring-2 C0K YES +UNS ring-2 C0N YES +UNS ring-2 C0O YES +UNS ring-2 N0H YES +UNS ring-2 N0M YES +UNS ring-3 C00 YES +UNS ring-3 C01 YES +UNS ring-3 C02 YES +UNS ring-3 C03 YES +UNS ring-3 C04 YES +UNS ring-3 C05 YES +UNS ring-4 CAI YES +UNS ring-4 CAJ YES +UNS ring-4 CAY YES +UNS ring-4 CAZ YES +UNS ring-4 CBA YES +UNS ring-4 CBB YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -338,20 +432,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -UNS SMILES ACDLabs 12.01 c2(c1c(cc(cc1)C#N)c(C)c(c2)Oc4ccc(cc4OCCN3C=CC(=O)NC3=O)F)C -UNS InChI InChI 1.03 InChI=1S/C25H20FN3O4/c1-15-11-22(16(2)20-12-17(14-27)3-5-19(15)20)33-21-6-4-18(26)13-23(21)32-10-9-29-8-7-24(30)28-25(29)31/h3-8,11-13H,9-10H2,1-2H3,(H,28,30,31) -UNS InChIKey InChI 1.03 JOZUOHBWIKONKE-UHFFFAOYSA-N -UNS SMILES_CANONICAL CACTVS 3.385 Cc1cc(Oc2ccc(F)cc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N -UNS SMILES CACTVS 3.385 Cc1cc(Oc2ccc(F)cc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N -UNS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1cc(c(c2c1ccc(c2)C#N)C)Oc3ccc(cc3OCCN4C=CC(=O)NC4=O)F -UNS SMILES "OpenEye OEToolkits" 2.0.7 Cc1cc(c(c2c1ccc(c2)C#N)C)Oc3ccc(cc3OCCN4C=CC(=O)NC4=O)F +UNS SMILES ACDLabs 12.01 "c2(c1c(cc(cc1)C#N)c(C)c(c2)Oc4ccc(cc4OCCN3C=CC(=O)NC3=O)F)C" +UNS InChI InChI 1.03 "InChI=1S/C25H20FN3O4/c1-15-11-22(16(2)20-12-17(14-27)3-5-19(15)20)33-21-6-4-18(26)13-23(21)32-10-9-29-8-7-24(30)28-25(29)31/h3-8,11-13H,9-10H2,1-2H3,(H,28,30,31)" +UNS InChIKey InChI 1.03 JOZUOHBWIKONKE-UHFFFAOYSA-N +UNS SMILES_CANONICAL CACTVS 3.385 "Cc1cc(Oc2ccc(F)cc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N" +UNS SMILES CACTVS 3.385 "Cc1cc(Oc2ccc(F)cc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N" +UNS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(c2c1ccc(c2)C#N)C)Oc3ccc(cc3OCCN4C=CC(=O)NC4=O)F" +UNS SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(c2c1ccc(c2)C#N)C)Oc3ccc(cc3OCCN4C=CC(=O)NC4=O)F" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -UNS acedrg 243 "dictionary generator" -UNS acedrg_database 11 "data source" -UNS rdkit 2017.03.2 "Chemoinformatics tool" -UNS refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UNS acedrg 326 "dictionary generator" +UNS acedrg_database 12 "data source" +UNS rdkit 2023.03.3 "Chemoinformatics tool" +UNS servalcat 0.4.120 'optimization tool' diff --git a/u/UO4.cif b/u/UO4.cif index 164ee525d..683a43789 100644 --- a/u/UO4.cif +++ b/u/UO4.cif @@ -7,153 +7,219 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -UO4 UO4 5-(cyclopropylmethyl)-7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-8-methylnaphthalene-2-carbonitrile NON-POLYMER 60 35 . +UO4 UO4 "5-(cyclopropylmethyl)-7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-8-methylnaphthalene-2-carbonitrile" NON-POLYMER 60 35 . data_comp_UO4 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -UO4 C00 C CR16 0 523.863 -32.471 141.509 -UO4 C01 C CR16 0 524.938 -31.854 142.143 -UO4 C02 C CR16 0 525.040 -31.886 143.513 -UO4 C03 C CR16 0 524.068 -32.536 144.270 -UO4 C04 C CR6 0 523.000 -33.144 143.651 -UO4 C05 C CR6 0 522.883 -33.119 142.255 -UO4 O0A O O2 0 522.028 -33.802 144.399 -UO4 O0B O O2 0 521.792 -33.755 141.723 -UO4 C0C C CR6 0 520.744 -33.341 144.703 -UO4 C0D C CH2 0 521.072 -33.109 140.669 -UO4 C0E C CH2 0 519.632 -33.571 140.685 -UO4 N0H N NR6 0 519.442 -34.966 141.139 -UO4 C0K C CR6 0 519.884 -36.001 140.322 -UO4 N0M N NR6 0 519.667 -37.268 140.817 -UO4 C0N C CR6 0 519.065 -37.604 142.017 -UO4 C0O C CR16 0 518.635 -36.479 142.800 -UO4 C0P C CR16 0 518.834 -35.229 142.341 -UO4 O0Q O O 0 520.429 -35.821 139.241 -UO4 O0S O O 0 518.940 -38.789 142.325 -UO4 C0V C CR6 0 519.899 -34.194 145.423 -UO4 C0W C CR66 0 518.566 -33.741 145.744 -UO4 C0X C CR66 0 518.143 -32.429 145.322 -UO4 C0Y C CR6 0 519.061 -31.594 144.583 -UO4 C0Z C CR16 0 520.323 -32.069 144.298 -UO4 C10 C CH3 0 520.353 -35.569 145.859 -UO4 C11 C CR16 0 517.657 -34.553 146.469 -UO4 C12 C CR16 0 516.822 -32.014 145.658 -UO4 C13 C CH2 0 518.674 -30.208 144.113 -UO4 C15 C CR6 0 516.385 -34.112 146.774 -UO4 C16 C CR16 0 515.980 -32.835 146.361 -UO4 C18 C CSP 0 515.481 -34.956 147.512 -UO4 N1B N NSP 0 514.753 -35.678 148.034 -UO4 C1C C CH1 0 518.641 -29.207 145.238 -UO4 C1G C CH2 0 519.865 -28.417 145.549 -UO4 C1H C CH2 0 518.686 -27.752 144.923 -UO4 H1 H H 0 523.797 -32.446 140.570 -UO4 H2 H H 0 525.596 -31.414 141.629 -UO4 H3 H H 0 525.768 -31.469 143.944 -UO4 H4 H H 0 524.140 -32.557 145.209 -UO4 H5 H H 0 521.481 -33.331 139.795 -UO4 H6 H H 0 521.102 -32.126 140.784 -UO4 H7 H H 0 519.264 -33.483 139.778 -UO4 H8 H H 0 519.117 -32.969 141.268 -UO4 H9 H H 0 519.947 -37.939 140.303 -UO4 H10 H H 0 518.218 -36.616 143.625 -UO4 H11 H H 0 518.547 -34.513 142.865 -UO4 H12 H H 0 520.895 -31.529 143.829 -UO4 H13 H H 0 520.307 -35.635 146.829 -UO4 H14 H H 0 521.265 -35.737 145.575 -UO4 H15 H H 0 519.771 -36.244 145.468 -UO4 H16 H H 0 517.920 -35.413 146.752 -UO4 H17 H H 0 516.517 -31.163 145.398 -UO4 H18 H H 0 517.792 -30.242 143.688 -UO4 H19 H H 0 519.316 -29.901 143.439 -UO4 H20 H H 0 515.109 -32.532 146.569 -UO4 H21 H H 0 518.085 -29.463 146.012 -UO4 H22 H H 0 520.053 -28.219 146.489 -UO4 H23 H H 0 520.655 -28.562 144.992 -UO4 H24 H H 0 518.154 -27.148 145.479 -UO4 H25 H H 0 518.756 -27.491 143.983 +UO4 C00 C1 C CR16 0 523.914 -32.523 141.602 +UO4 C01 C2 C CR16 0 525.175 -32.366 142.160 +UO4 C02 C3 C CR16 0 525.373 -32.595 143.490 +UO4 C03 C4 C CR16 0 524.313 -32.985 144.292 +UO4 C04 C5 C CR6 0 523.066 -33.165 143.742 +UO4 C05 C6 C CR6 0 522.825 -32.888 142.392 +UO4 O0A O1 O O 0 522.099 -33.522 144.690 +UO4 O0B O2 O O 0 521.537 -33.115 141.969 +UO4 C0C C7 C CR6 0 520.758 -33.191 144.901 +UO4 C0D C8 C CH2 0 521.119 -33.092 140.594 +UO4 C0E C9 C CH2 0 519.671 -33.529 140.563 +UO4 N0H N1 N NH0 0 519.436 -34.892 141.085 +UO4 C0K C10 C CR6 0 519.712 -35.985 140.267 +UO4 N0M N2 N NH1 0 519.459 -37.212 140.833 +UO4 C0N C11 C CR6 0 518.962 -37.456 142.098 +UO4 C0O C12 C CR16 0 518.700 -36.274 142.866 +UO4 C0P C13 C CR16 0 518.935 -35.076 142.344 +UO4 O0Q O3 O O 0 520.155 -35.884 139.132 +UO4 O0S O4 O O 0 518.783 -38.617 142.473 +UO4 C0V C14 C CR6 0 519.949 -34.120 145.558 +UO4 C0W C15 C CR66 0 518.547 -33.787 145.763 +UO4 C0X C16 C CR66 0 518.041 -32.528 145.290 +UO4 C0Y C17 C CR6 0 518.933 -31.617 144.617 +UO4 C0Z C18 C CR16 0 520.245 -31.984 144.439 +UO4 C10 C19 C CH3 0 520.524 -35.432 146.032 +UO4 C11 C20 C CR16 0 517.640 -34.673 146.427 +UO4 C12 C21 C CR16 0 516.664 -32.232 145.510 +UO4 C13 C22 C CH2 0 518.548 -30.253 144.063 +UO4 C15 C23 C CR6 0 516.322 -34.339 146.610 +UO4 C16 C24 C CR16 0 515.831 -33.103 146.144 +UO4 C18 C25 C CSP 0 515.427 -35.251 147.281 +UO4 N1B N3 N NSP 0 514.718 -35.973 147.811 +UO4 C1C C26 C CH1 0 518.623 -29.152 145.102 +UO4 C1G C27 C CH2 0 519.874 -28.336 145.243 +UO4 C1H C28 C CH2 0 518.650 -27.726 144.642 +UO4 H1 H1 H H 0 523.795 -32.358 140.682 +UO4 H2 H2 H H 0 525.897 -32.101 141.613 +UO4 H3 H3 H H 0 526.232 -32.489 143.867 +UO4 H4 H4 H H 0 524.450 -33.142 145.212 +UO4 H5 H5 H H 0 521.214 -32.179 140.229 +UO4 H6 H6 H H 0 521.677 -33.708 140.060 +UO4 H7 H7 H H 0 519.350 -33.484 139.640 +UO4 H8 H8 H H 0 519.142 -32.890 141.082 +UO4 H9 H9 H H 0 519.632 -37.905 140.333 +UO4 H10 H10 H H 0 518.361 -36.348 143.738 +UO4 H11 H11 H H 0 518.758 -34.324 142.868 +UO4 H12 H12 H H 0 520.822 -31.381 144.004 +UO4 H13 H13 H H 0 521.484 -35.450 145.916 +UO4 H14 H14 H H 0 520.133 -36.161 145.525 +UO4 H15 H15 H H 0 520.329 -35.557 146.974 +UO4 H16 H16 H H 0 517.948 -35.506 146.746 +UO4 H17 H17 H H 0 516.310 -31.416 145.210 +UO4 H18 H18 H H 0 517.635 -30.291 143.710 +UO4 H19 H19 H H 0 519.135 -30.029 143.307 +UO4 H20 H20 H H 0 514.924 -32.874 146.272 +UO4 H21 H21 H H 0 518.129 -29.314 145.944 +UO4 H22 H22 H H 0 520.116 -28.010 146.135 +UO4 H23 H23 H H 0 520.627 -28.540 144.649 +UO4 H24 H24 H H 0 518.160 -27.065 145.175 +UO4 H25 H25 H H 0 518.653 -27.553 143.677 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +UO4 C00 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +UO4 C01 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +UO4 C02 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +UO4 C03 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +UO4 C04 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC[6a]){1|C<3>,2|H<1>} +UO4 C05 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,2|H<1>} +UO4 O0A O(C[6a]C[6a]2)2 +UO4 O0B O(C[6a]C[6a]2)(CCHH) +UO4 C0C C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(OC[6a]){1|C<4>,2|C<3>} +UO4 C0D C(CN[6a]HH)(OC[6a])(H)2 +UO4 C0E C(N[6a]C[6a]2)(CHHO)(H)2 +UO4 N0H N[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CCHH){1|C<3>,2|H<1>} +UO4 C0K C[6a](N[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|O<1>} +UO4 N0M N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +UO4 C0N C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +UO4 C0O C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +UO4 C0P C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(H){1|N<3>,2|O<1>} +UO4 O0Q O(C[6a]N[6a]2) +UO4 O0S O(C[6a]C[6a]N[6a]) +UO4 C0V C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CH3){2|H<1>,3|C<3>} +UO4 C0W C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){1|C<2>,1|C<4>,1|H<1>,1|O<2>,2|C<3>} +UO4 C0X C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,3|H<1>} +UO4 C0Y C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC[3]HH){1|H<1>,1|O<2>,3|C<3>} +UO4 C0Z C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]O)(H){1|C<4>,2|C<3>} +UO4 C10 C(C[6a]C[6a,6a]C[6a])(H)3 +UO4 C11 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,3|C<3>} +UO4 C12 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|C<4>,3|C<3>} +UO4 C13 C(C[6a]C[6a,6a]C[6a])(C[3]C[3]2H)(H)2 +UO4 C15 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CN){1|H<1>,2|C<3>} +UO4 C16 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +UO4 C18 C(C[6a]C[6a]2)(N) +UO4 N1B N(CC[6a]) +UO4 C1C C[3](C[3]C[3]HH)2(CC[6a]HH)(H) +UO4 C1G C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +UO4 C1H C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +UO4 H1 H(C[6a]C[6a]2) +UO4 H2 H(C[6a]C[6a]2) +UO4 H3 H(C[6a]C[6a]2) +UO4 H4 H(C[6a]C[6a]2) +UO4 H5 H(CCHO) +UO4 H6 H(CCHO) +UO4 H7 H(CN[6a]CH) +UO4 H8 H(CN[6a]CH) +UO4 H9 H(N[6a]C[6a]2) +UO4 H10 H(C[6a]C[6a]2) +UO4 H11 H(C[6a]C[6a]N[6a]) +UO4 H12 H(C[6a]C[6a]2) +UO4 H13 H(CC[6a]HH) +UO4 H14 H(CC[6a]HH) +UO4 H15 H(CC[6a]HH) +UO4 H16 H(C[6a]C[6a,6a]C[6a]) +UO4 H17 H(C[6a]C[6a,6a]C[6a]) +UO4 H18 H(CC[6a]C[3]H) +UO4 H19 H(CC[6a]C[3]H) +UO4 H20 H(C[6a]C[6a]2) +UO4 H21 H(C[3]C[3]2C) +UO4 H22 H(C[3]C[3]2H) +UO4 H23 H(C[3]C[3]2H) +UO4 H24 H(C[3]C[3]2H) +UO4 H25 H(C[3]C[3]2H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -UO4 C0K O0Q DOUBLE n 1.222 0.0104 1.222 0.0104 -UO4 C0D C0E SINGLE n 1.504 0.0170 1.504 0.0170 -UO4 C0E N0H SINGLE n 1.471 0.0138 1.471 0.0138 -UO4 N0H C0K SINGLE y 1.383 0.0100 1.383 0.0100 -UO4 C0K N0M SINGLE y 1.373 0.0104 1.373 0.0104 -UO4 O0B C0D SINGLE n 1.427 0.0103 1.427 0.0103 -UO4 N0H C0P SINGLE y 1.367 0.0110 1.367 0.0110 -UO4 N0M C0N SINGLE y 1.381 0.0100 1.381 0.0100 -UO4 C0O C0P DOUBLE y 1.343 0.0119 1.343 0.0119 -UO4 C05 O0B SINGLE n 1.367 0.0100 1.367 0.0100 -UO4 C00 C05 DOUBLE y 1.386 0.0100 1.386 0.0100 -UO4 C00 C01 SINGLE y 1.390 0.0100 1.390 0.0100 -UO4 C0N C0O SINGLE y 1.434 0.0100 1.434 0.0100 -UO4 C0N O0S DOUBLE n 1.231 0.0100 1.231 0.0100 -UO4 C04 C05 SINGLE y 1.392 0.0100 1.392 0.0100 -UO4 C01 C02 DOUBLE y 1.373 0.0107 1.373 0.0107 -UO4 C04 O0A SINGLE n 1.389 0.0100 1.389 0.0100 -UO4 C03 C04 DOUBLE y 1.372 0.0100 1.372 0.0100 -UO4 C02 C03 SINGLE y 1.390 0.0100 1.390 0.0100 -UO4 O0A C0C SINGLE n 1.388 0.0129 1.388 0.0129 -UO4 C0C C0Z SINGLE y 1.387 0.0131 1.387 0.0131 -UO4 C0Y C0Z DOUBLE y 1.366 0.0160 1.366 0.0160 -UO4 C0Y C13 SINGLE n 1.510 0.0100 1.510 0.0100 -UO4 C13 C1C SINGLE n 1.505 0.0117 1.505 0.0117 -UO4 C0C C0V DOUBLE y 1.392 0.0100 1.392 0.0100 -UO4 C0X C0Y SINGLE y 1.429 0.0140 1.429 0.0140 -UO4 C1C C1H SINGLE n 1.490 0.0113 1.490 0.0113 -UO4 C1G C1H SINGLE n 1.491 0.0140 1.491 0.0140 -UO4 C1C C1G SINGLE n 1.490 0.0113 1.490 0.0113 -UO4 C0V C10 SINGLE n 1.504 0.0124 1.504 0.0124 -UO4 C0V C0W SINGLE y 1.429 0.0140 1.429 0.0140 -UO4 C0W C0X DOUBLE y 1.430 0.0125 1.430 0.0125 +UO4 C0K O0Q DOUBLE n 1.221 0.0110 1.221 0.0110 +UO4 C0D C0E SINGLE n 1.508 0.0133 1.508 0.0133 +UO4 C0E N0H SINGLE n 1.472 0.0100 1.472 0.0100 +UO4 N0H C0K SINGLE y 1.381 0.0163 1.381 0.0163 +UO4 C0K N0M SINGLE y 1.375 0.0100 1.375 0.0100 +UO4 O0B C0D SINGLE n 1.431 0.0120 1.431 0.0120 +UO4 N0H C0P SINGLE y 1.364 0.0100 1.364 0.0100 +UO4 N0M C0N SINGLE y 1.382 0.0100 1.382 0.0100 +UO4 C0O C0P DOUBLE y 1.327 0.0100 1.327 0.0100 +UO4 C05 O0B SINGLE n 1.366 0.0103 1.366 0.0103 +UO4 C00 C05 DOUBLE y 1.386 0.0102 1.386 0.0102 +UO4 C00 C01 SINGLE y 1.389 0.0128 1.389 0.0128 +UO4 C0N C0O SINGLE y 1.435 0.0100 1.435 0.0100 +UO4 C0N O0S DOUBLE n 1.233 0.0100 1.233 0.0100 +UO4 C04 C05 SINGLE y 1.391 0.0100 1.391 0.0100 +UO4 C01 C02 DOUBLE y 1.371 0.0139 1.371 0.0139 +UO4 C04 O0A SINGLE n 1.394 0.0100 1.394 0.0100 +UO4 C03 C04 DOUBLE y 1.373 0.0138 1.373 0.0138 +UO4 C02 C03 SINGLE y 1.389 0.0128 1.389 0.0128 +UO4 O0A C0C SINGLE n 1.392 0.0100 1.392 0.0100 +UO4 C0C C0Z SINGLE y 1.390 0.0100 1.390 0.0100 +UO4 C0Y C0Z DOUBLE y 1.367 0.0175 1.367 0.0175 +UO4 C0Y C13 SINGLE n 1.512 0.0109 1.512 0.0109 +UO4 C13 C1C SINGLE n 1.507 0.0140 1.507 0.0140 +UO4 C0C C0V DOUBLE y 1.393 0.0100 1.393 0.0100 +UO4 C0X C0Y SINGLE y 1.433 0.0100 1.433 0.0100 +UO4 C1C C1H SINGLE n 1.493 0.0194 1.493 0.0194 +UO4 C1G C1H SINGLE n 1.494 0.0133 1.494 0.0133 +UO4 C1C C1G SINGLE n 1.493 0.0194 1.493 0.0194 +UO4 C0V C10 SINGLE n 1.504 0.0100 1.504 0.0100 +UO4 C0V C0W SINGLE y 1.443 0.0140 1.443 0.0140 +UO4 C0W C0X DOUBLE y 1.431 0.0100 1.431 0.0100 UO4 C0X C12 SINGLE y 1.419 0.0100 1.419 0.0100 -UO4 C0W C11 SINGLE y 1.410 0.0105 1.410 0.0105 -UO4 C12 C16 DOUBLE y 1.366 0.0125 1.366 0.0125 -UO4 C11 C15 DOUBLE y 1.378 0.0100 1.378 0.0100 -UO4 C15 C16 SINGLE y 1.399 0.0124 1.399 0.0124 -UO4 C15 C18 SINGLE n 1.440 0.0102 1.440 0.0102 -UO4 C18 N1B TRIPLE n 1.149 0.0200 1.149 0.0200 -UO4 C00 H1 SINGLE n 1.082 0.0130 0.942 0.0174 -UO4 C01 H2 SINGLE n 1.082 0.0130 0.943 0.0183 -UO4 C02 H3 SINGLE n 1.082 0.0130 0.943 0.0183 -UO4 C03 H4 SINGLE n 1.082 0.0130 0.942 0.0174 -UO4 C0D H5 SINGLE n 1.089 0.0100 0.990 0.0100 -UO4 C0D H6 SINGLE n 1.089 0.0100 0.990 0.0100 -UO4 C0E H7 SINGLE n 1.089 0.0100 0.983 0.0100 -UO4 C0E H8 SINGLE n 1.089 0.0100 0.983 0.0100 -UO4 N0M H9 SINGLE n 1.016 0.0100 0.889 0.0200 -UO4 C0O H10 SINGLE n 1.082 0.0130 0.935 0.0100 -UO4 C0P H11 SINGLE n 1.082 0.0130 0.933 0.0100 -UO4 C0Z H12 SINGLE n 1.082 0.0130 0.918 0.0200 -UO4 C10 H13 SINGLE n 1.089 0.0100 0.973 0.0200 -UO4 C10 H14 SINGLE n 1.089 0.0100 0.973 0.0200 -UO4 C10 H15 SINGLE n 1.089 0.0100 0.973 0.0200 -UO4 C11 H16 SINGLE n 1.082 0.0130 0.945 0.0200 -UO4 C12 H17 SINGLE n 1.082 0.0130 0.943 0.0175 -UO4 C13 H18 SINGLE n 1.089 0.0100 0.980 0.0157 -UO4 C13 H19 SINGLE n 1.089 0.0100 0.980 0.0157 -UO4 C16 H20 SINGLE n 1.082 0.0130 0.945 0.0184 -UO4 C1C H21 SINGLE n 1.089 0.0100 0.987 0.0172 -UO4 C1G H22 SINGLE n 1.089 0.0100 0.978 0.0171 -UO4 C1G H23 SINGLE n 1.089 0.0100 0.978 0.0171 -UO4 C1H H24 SINGLE n 1.089 0.0100 0.978 0.0171 -UO4 C1H H25 SINGLE n 1.089 0.0100 0.978 0.0171 +UO4 C0W C11 SINGLE y 1.420 0.0134 1.420 0.0134 +UO4 C12 C16 DOUBLE y 1.364 0.0100 1.364 0.0100 +UO4 C11 C15 DOUBLE y 1.374 0.0100 1.374 0.0100 +UO4 C15 C16 SINGLE y 1.414 0.0100 1.414 0.0100 +UO4 C15 C18 SINGLE n 1.443 0.0100 1.443 0.0100 +UO4 C18 N1B TRIPLE n 1.143 0.0104 1.143 0.0104 +UO4 C00 H1 SINGLE n 1.085 0.0150 0.943 0.0190 +UO4 C01 H2 SINGLE n 1.085 0.0150 0.944 0.0200 +UO4 C02 H3 SINGLE n 1.085 0.0150 0.944 0.0200 +UO4 C03 H4 SINGLE n 1.085 0.0150 0.943 0.0190 +UO4 C0D H5 SINGLE n 1.092 0.0100 0.988 0.0100 +UO4 C0D H6 SINGLE n 1.092 0.0100 0.988 0.0100 +UO4 C0E H7 SINGLE n 1.092 0.0100 0.978 0.0135 +UO4 C0E H8 SINGLE n 1.092 0.0100 0.978 0.0135 +UO4 N0M H9 SINGLE n 1.013 0.0120 0.872 0.0200 +UO4 C0O H10 SINGLE n 1.085 0.0150 0.939 0.0100 +UO4 C0P H11 SINGLE n 1.085 0.0150 0.934 0.0100 +UO4 C0Z H12 SINGLE n 1.085 0.0150 0.942 0.0153 +UO4 C10 H13 SINGLE n 1.092 0.0100 0.970 0.0185 +UO4 C10 H14 SINGLE n 1.092 0.0100 0.970 0.0185 +UO4 C10 H15 SINGLE n 1.092 0.0100 0.970 0.0185 +UO4 C11 H16 SINGLE n 1.085 0.0150 0.945 0.0100 +UO4 C12 H17 SINGLE n 1.085 0.0150 0.943 0.0187 +UO4 C13 H18 SINGLE n 1.092 0.0100 0.980 0.0162 +UO4 C13 H19 SINGLE n 1.092 0.0100 0.980 0.0162 +UO4 C16 H20 SINGLE n 1.085 0.0150 0.944 0.0182 +UO4 C1C H21 SINGLE n 1.092 0.0100 0.989 0.0127 +UO4 C1G H22 SINGLE n 1.092 0.0100 0.980 0.0132 +UO4 C1G H23 SINGLE n 1.092 0.0100 0.980 0.0132 +UO4 C1H H24 SINGLE n 1.092 0.0100 0.980 0.0132 +UO4 C1H H25 SINGLE n 1.092 0.0100 0.980 0.0132 loop_ _chem_comp_angle.comp_id @@ -162,117 +228,117 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -UO4 C05 C00 C01 120.251 1.50 -UO4 C05 C00 H1 119.730 1.50 -UO4 C01 C00 H1 120.019 1.50 -UO4 C00 C01 C02 120.648 1.50 -UO4 C00 C01 H2 119.492 1.50 -UO4 C02 C01 H2 119.861 1.50 -UO4 C01 C02 C03 120.648 1.50 -UO4 C01 C02 H3 119.861 1.50 -UO4 C03 C02 H3 119.492 1.50 -UO4 C04 C03 C02 119.955 1.50 -UO4 C04 C03 H4 119.953 1.50 -UO4 C02 C03 H4 120.092 1.50 -UO4 C05 C04 O0A 117.867 2.02 -UO4 C05 C04 C03 119.680 1.50 -UO4 O0A C04 C03 122.453 2.43 -UO4 O0B C05 C00 124.866 1.50 -UO4 O0B C05 C04 116.316 2.33 -UO4 C00 C05 C04 118.818 1.50 -UO4 C04 O0A C0C 118.469 2.57 -UO4 C0D O0B C05 117.255 1.53 -UO4 O0A C0C C0Z 119.976 3.00 -UO4 O0A C0C C0V 118.448 1.78 -UO4 C0Z C0C C0V 121.576 1.50 -UO4 C0E C0D O0B 107.560 1.73 -UO4 C0E C0D H5 109.619 1.50 -UO4 C0E C0D H6 109.619 1.50 -UO4 O0B C0D H5 109.991 1.50 -UO4 O0B C0D H6 109.991 1.50 -UO4 H5 C0D H6 108.319 1.50 -UO4 C0D C0E N0H 112.567 1.89 -UO4 C0D C0E H7 109.062 1.50 -UO4 C0D C0E H8 109.062 1.50 -UO4 N0H C0E H7 108.980 1.50 -UO4 N0H C0E H8 108.980 1.50 -UO4 H7 C0E H8 107.833 1.50 -UO4 C0E N0H C0K 118.165 1.50 -UO4 C0E N0H C0P 120.778 1.50 -UO4 C0K N0H C0P 121.057 1.50 -UO4 O0Q C0K N0H 122.932 1.50 -UO4 O0Q C0K N0M 122.187 1.50 -UO4 N0H C0K N0M 114.881 1.50 -UO4 C0K N0M C0N 126.946 1.50 -UO4 C0K N0M H9 115.970 1.50 -UO4 C0N N0M H9 117.080 1.73 -UO4 N0M C0N C0O 114.483 1.50 -UO4 N0M C0N O0S 119.489 1.50 -UO4 C0O C0N O0S 126.028 1.50 -UO4 C0P C0O C0N 119.971 1.50 -UO4 C0P C0O H10 120.072 1.50 -UO4 C0N C0O H10 119.958 1.50 -UO4 N0H C0P C0O 122.666 1.50 -UO4 N0H C0P H11 118.649 1.50 -UO4 C0O C0P H11 118.685 1.50 -UO4 C0C C0V C10 120.950 1.50 -UO4 C0C C0V C0W 119.039 1.50 -UO4 C10 C0V C0W 120.011 1.70 -UO4 C0V C0W C0X 119.700 1.50 -UO4 C0V C0W C11 120.875 1.50 -UO4 C0X C0W C11 119.425 1.50 -UO4 C0Y C0X C0W 119.700 1.50 -UO4 C0Y C0X C12 121.665 1.50 -UO4 C0W C0X C12 118.635 1.50 -UO4 C0Z C0Y C13 120.412 1.50 -UO4 C0Z C0Y C0X 119.267 1.50 -UO4 C13 C0Y C0X 120.320 1.98 -UO4 C0C C0Z C0Y 120.718 1.50 -UO4 C0C C0Z H12 120.075 1.50 -UO4 C0Y C0Z H12 119.207 1.50 -UO4 C0V C10 H13 109.749 1.50 -UO4 C0V C10 H14 109.749 1.50 -UO4 C0V C10 H15 109.749 1.50 -UO4 H13 C10 H14 109.180 1.50 -UO4 H13 C10 H15 109.180 1.50 -UO4 H14 C10 H15 109.180 1.50 -UO4 C0W C11 C15 120.835 1.50 -UO4 C0W C11 H16 119.535 1.50 -UO4 C15 C11 H16 119.631 1.50 -UO4 C0X C12 C16 120.919 1.50 -UO4 C0X C12 H17 119.449 1.50 -UO4 C16 C12 H17 119.633 1.50 -UO4 C0Y C13 C1C 111.381 2.56 -UO4 C0Y C13 H18 108.951 1.50 -UO4 C0Y C13 H19 108.951 1.50 -UO4 C1C C13 H18 108.803 1.50 -UO4 C1C C13 H19 108.803 1.50 -UO4 H18 C13 H19 107.814 1.50 -UO4 C11 C15 C16 119.121 1.50 -UO4 C11 C15 C18 120.413 1.50 -UO4 C16 C15 C18 120.465 1.50 -UO4 C12 C16 C15 121.066 1.50 -UO4 C12 C16 H20 119.293 1.50 -UO4 C15 C16 H20 119.641 1.50 -UO4 C15 C18 N1B 177.968 1.50 -UO4 C13 C1C C1H 119.049 1.50 -UO4 C13 C1C C1G 119.049 1.50 -UO4 C13 C1C H21 114.605 1.50 -UO4 C1H C1C C1G 59.938 1.50 -UO4 C1H C1C H21 115.552 1.50 -UO4 C1G C1C H21 115.552 1.50 -UO4 C1H C1G C1C 60.067 1.50 -UO4 C1H C1G H22 117.759 1.50 -UO4 C1H C1G H23 117.759 1.50 -UO4 C1C C1G H22 117.752 1.50 -UO4 C1C C1G H23 117.752 1.50 -UO4 H22 C1G H23 114.868 1.50 -UO4 C1C C1H C1G 60.067 1.50 -UO4 C1C C1H H24 117.752 1.50 -UO4 C1C C1H H25 117.752 1.50 -UO4 C1G C1H H24 117.759 1.50 -UO4 C1G C1H H25 117.759 1.50 -UO4 H24 C1H H25 114.868 1.50 +UO4 C05 C00 C01 120.069 1.50 +UO4 C05 C00 H1 119.799 1.50 +UO4 C01 C00 H1 120.131 1.50 +UO4 C00 C01 C02 120.473 1.50 +UO4 C00 C01 H2 119.569 1.50 +UO4 C02 C01 H2 119.959 1.50 +UO4 C01 C02 C03 120.473 1.50 +UO4 C01 C02 H3 119.959 1.50 +UO4 C03 C02 H3 119.569 1.50 +UO4 C04 C03 C02 119.598 1.50 +UO4 C04 C03 H4 120.153 1.50 +UO4 C02 C03 H4 120.249 1.50 +UO4 C05 C04 O0A 117.555 3.00 +UO4 C05 C04 C03 120.885 1.50 +UO4 O0A C04 C03 121.560 3.00 +UO4 O0B C05 C00 125.009 2.84 +UO4 O0B C05 C04 116.489 1.50 +UO4 C00 C05 C04 118.502 1.50 +UO4 C04 O0A C0C 118.073 3.00 +UO4 C0D O0B C05 117.353 2.02 +UO4 O0A C0C C0Z 120.038 3.00 +UO4 O0A C0C C0V 118.599 3.00 +UO4 C0Z C0C C0V 121.363 1.50 +UO4 C0E C0D O0B 106.136 1.50 +UO4 C0E C0D H5 110.465 1.50 +UO4 C0E C0D H6 110.465 1.50 +UO4 O0B C0D H5 109.849 1.50 +UO4 O0B C0D H6 109.849 1.50 +UO4 H5 C0D H6 108.657 1.50 +UO4 C0D C0E N0H 112.456 2.03 +UO4 C0D C0E H7 109.172 1.50 +UO4 C0D C0E H8 109.172 1.50 +UO4 N0H C0E H7 108.972 1.50 +UO4 N0H C0E H8 108.972 1.50 +UO4 H7 C0E H8 107.892 1.50 +UO4 C0E N0H C0K 118.246 1.50 +UO4 C0E N0H C0P 120.745 1.50 +UO4 C0K N0H C0P 121.008 1.50 +UO4 O0Q C0K N0H 122.959 1.50 +UO4 O0Q C0K N0M 122.243 1.50 +UO4 N0H C0K N0M 114.799 1.50 +UO4 C0K N0M C0N 126.957 1.50 +UO4 C0K N0M H9 115.864 2.73 +UO4 C0N N0M H9 117.183 3.00 +UO4 N0M C0N C0O 114.496 1.50 +UO4 N0M C0N O0S 119.668 1.50 +UO4 C0O C0N O0S 125.836 1.50 +UO4 C0P C0O C0N 119.994 1.50 +UO4 C0P C0O H10 120.078 1.50 +UO4 C0N C0O H10 119.928 1.50 +UO4 N0H C0P C0O 122.741 1.50 +UO4 N0H C0P H11 118.629 1.50 +UO4 C0O C0P H11 118.630 1.50 +UO4 C0C C0V C10 121.063 1.77 +UO4 C0C C0V C0W 118.820 1.50 +UO4 C10 C0V C0W 120.116 2.86 +UO4 C0V C0W C0X 119.693 1.50 +UO4 C0V C0W C11 121.895 1.71 +UO4 C0X C0W C11 118.412 1.50 +UO4 C0Y C0X C0W 119.693 1.50 +UO4 C0Y C0X C12 121.851 1.71 +UO4 C0W C0X C12 118.456 1.50 +UO4 C0Z C0Y C13 120.522 2.64 +UO4 C0Z C0Y C0X 119.117 1.50 +UO4 C13 C0Y C0X 120.361 3.00 +UO4 C0C C0Z C0Y 121.314 1.50 +UO4 C0C C0Z H12 119.779 1.50 +UO4 C0Y C0Z H12 118.907 1.50 +UO4 C0V C10 H13 109.710 1.50 +UO4 C0V C10 H14 109.710 1.50 +UO4 C0V C10 H15 109.710 1.50 +UO4 H13 C10 H14 109.207 2.17 +UO4 H13 C10 H15 109.207 2.17 +UO4 H14 C10 H15 109.207 2.17 +UO4 C0W C11 C15 120.933 1.50 +UO4 C0W C11 H16 119.136 1.50 +UO4 C15 C11 H16 119.930 1.50 +UO4 C0X C12 C16 121.338 1.50 +UO4 C0X C12 H17 119.242 1.50 +UO4 C16 C12 H17 119.420 1.50 +UO4 C0Y C13 C1C 111.481 3.00 +UO4 C0Y C13 H18 108.982 1.50 +UO4 C0Y C13 H19 108.982 1.50 +UO4 C1C C13 H18 108.846 1.50 +UO4 C1C C13 H19 108.846 1.50 +UO4 H18 C13 H19 107.714 1.50 +UO4 C11 C15 C16 120.577 1.50 +UO4 C11 C15 C18 120.125 1.50 +UO4 C16 C15 C18 119.290 1.50 +UO4 C12 C16 C15 120.292 1.50 +UO4 C12 C16 H20 119.605 1.50 +UO4 C15 C16 H20 120.103 1.50 +UO4 C15 C18 N1B 180.000 3.00 +UO4 C13 C1C C1H 118.626 1.58 +UO4 C13 C1C C1G 118.626 1.58 +UO4 C13 C1C H21 116.038 1.50 +UO4 C1H C1C C1G 59.769 1.50 +UO4 C1H C1C H21 115.215 3.00 +UO4 C1G C1C H21 115.215 3.00 +UO4 C1H C1G C1C 60.114 1.50 +UO4 C1H C1G H22 117.797 2.46 +UO4 C1H C1G H23 117.797 2.46 +UO4 C1C C1G H22 117.756 1.50 +UO4 C1C C1G H23 117.756 1.50 +UO4 H22 C1G H23 114.685 3.00 +UO4 C1C C1H C1G 60.114 1.50 +UO4 C1C C1H H24 117.756 1.50 +UO4 C1C C1H H25 117.756 1.50 +UO4 C1G C1H H24 117.797 2.46 +UO4 C1G C1H H25 117.797 2.46 +UO4 H24 C1H H25 114.685 3.00 loop_ _chem_comp_tor.comp_id @@ -284,41 +350,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -UO4 const_81 C05 C00 C01 C02 0.000 10.0 2 -UO4 const_sp2_sp2_2 C01 C00 C05 O0B 180.000 5.0 2 -UO4 sp2_sp3_4 C0P N0H C0E H7 -30.000 10.0 6 -UO4 const_44 O0Q C0K N0H C0E 0.000 10.0 2 -UO4 const_80 H11 C0P N0H C0E 0.000 10.0 2 -UO4 const_47 O0Q C0K N0M C0N 180.000 10.0 2 -UO4 const_51 O0S C0N N0M C0K 180.000 10.0 2 -UO4 const_55 O0S C0N C0O C0P 180.000 10.0 2 -UO4 const_57 C0N C0O C0P N0H 0.000 10.0 2 -UO4 const_39 C10 C0V C0W C0X 180.000 10.0 2 -UO4 sp2_sp3_16 C0W C0V C10 H13 -30.000 10.0 6 -UO4 const_17 C00 C01 C02 C03 0.000 10.0 2 -UO4 const_33 C0V C0W C0X C0Y 0.000 10.0 2 -UO4 other_tor_2 N1B C18 C15 C16 -90.000 10.0 1 -UO4 const_30 C0W C0X C0Y C13 180.000 10.0 2 -UO4 const_63 C0Y C0X C12 C16 180.000 10.0 2 -UO4 const_27 C13 C0Y C0Z C0C 180.000 10.0 2 -UO4 sp2_sp3_10 C0X C0Y C13 H18 -30.000 10.0 6 -UO4 const_74 C0W C11 C15 C18 180.000 10.0 2 -UO4 const_65 C0X C12 C16 C15 0.000 10.0 2 -UO4 sp3_sp3_34 H18 C13 C1C C1G 60.000 10.0 3 -UO4 const_71 C18 C15 C16 C12 180.000 10.0 2 -UO4 other_tor_1 N1B C18 C15 C11 90.000 10.0 1 -UO4 const_13 C01 C02 C03 C04 0.000 10.0 2 -UO4 sp3_sp3_46 H21 C1C C1G C1H -60.000 10.0 3 -UO4 sp3_sp3_1 C13 C1C C1H C1G 60.000 10.0 3 -UO4 const_10 C02 C03 C04 O0A 180.000 10.0 2 -UO4 const_sp2_sp2_8 O0A C04 C05 O0B 0.000 5.0 2 -UO4 sp2_sp2_5 C0Z C0C O0A C04 180.000 5.0 2 -UO4 const_81 C05 C00 C01 C02 0.000 10.0 2 -UO4 sp2_sp3_7 C0Z C0Y C13 H18 150.000 10.0 6 -UO4 sp3_sp3_30 H6 C0D O0B C05 60.000 10.0 3 -UO4 sp3_sp3_42 C1H C1C C1G H23 60.000 10.0 3 -UO4 const_23 O0A C0C C0Z C0Y 180.000 10.0 2 -UO4 sp3_sp3_21 O0B C0D C0E H8 60.000 10.0 3 +UO4 const_0 C05 C00 C01 C02 0.000 0.0 1 +UO4 const_1 C01 C00 C05 O0B 180.000 0.0 1 +UO4 sp2_sp3_1 C0K N0H C0E C0D -90.000 20.0 6 +UO4 const_2 O0Q C0K N0H C0E 0.000 0.0 1 +UO4 const_3 C0O C0P N0H C0E 180.000 0.0 1 +UO4 const_4 O0Q C0K N0M C0N 180.000 0.0 1 +UO4 const_5 O0S C0N N0M C0K 180.000 0.0 1 +UO4 const_6 O0S C0N C0O C0P 180.000 0.0 1 +UO4 const_7 C0N C0O C0P N0H 0.000 0.0 1 +UO4 const_8 C10 C0V C0W C0X 180.000 0.0 1 +UO4 sp2_sp3_2 C0C C0V C10 H14 -90.000 20.0 6 +UO4 const_9 C00 C01 C02 C03 0.000 0.0 1 +UO4 const_10 C0V C0W C0X C0Y 0.000 0.0 1 +UO4 const_11 C0V C0W C11 H16 0.000 0.0 1 +UO4 const_12 C0W C0X C0Y C13 180.000 0.0 1 +UO4 const_13 C0Y C0X C12 C16 180.000 0.0 1 +UO4 const_14 C13 C0Y C0Z C0C 180.000 0.0 1 +UO4 sp2_sp3_3 C0Z C0Y C13 C1C -90.000 20.0 6 +UO4 const_15 C0W C11 C15 C18 180.000 0.0 1 +UO4 const_16 C0X C12 C16 C15 0.000 0.0 1 +UO4 sp3_sp3_1 C0Y C13 C1C C1H -60.000 10.0 3 +UO4 const_17 C18 C15 C16 C12 180.000 0.0 1 +UO4 const_18 C01 C02 C03 C04 0.000 0.0 1 +UO4 sp3_sp3_2 C13 C1C C1G H22 180.000 10.0 3 +UO4 sp3_sp3_3 C13 C1C C1H C1G 60.000 10.0 3 +UO4 const_19 C02 C03 C04 O0A 180.000 0.0 1 +UO4 const_20 O0A C04 C05 O0B 0.000 0.0 1 +UO4 sp2_sp2_1 C05 C04 O0A C0C 180.000 5.0 2 +UO4 sp2_sp2_2 C00 C05 O0B C0D 180.000 5.0 2 +UO4 sp2_sp2_3 C0Z C0C O0A C04 180.000 5.0 2 +UO4 sp2_sp3_4 C0E C0D O0B C05 180.000 20.0 3 +UO4 const_21 O0A C0C C0V C10 0.000 0.0 1 +UO4 const_22 O0A C0C C0Z C0Y 180.000 0.0 1 +UO4 sp3_sp3_4 O0B C0D C0E N0H 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -335,48 +400,87 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -UO4 plan-1 C0C 0.020 -UO4 plan-1 C0V 0.020 -UO4 plan-1 C0W 0.020 -UO4 plan-1 C0X 0.020 -UO4 plan-1 C0Y 0.020 -UO4 plan-1 C0Z 0.020 -UO4 plan-1 C10 0.020 -UO4 plan-1 C11 0.020 -UO4 plan-1 C12 0.020 -UO4 plan-1 C13 0.020 -UO4 plan-1 C15 0.020 -UO4 plan-1 C16 0.020 -UO4 plan-1 C18 0.020 -UO4 plan-1 H12 0.020 -UO4 plan-1 H16 0.020 -UO4 plan-1 H17 0.020 -UO4 plan-1 H20 0.020 +UO4 plan-1 C00 0.020 +UO4 plan-1 C01 0.020 +UO4 plan-1 C02 0.020 +UO4 plan-1 C03 0.020 +UO4 plan-1 C04 0.020 +UO4 plan-1 C05 0.020 +UO4 plan-1 H1 0.020 +UO4 plan-1 H2 0.020 +UO4 plan-1 H3 0.020 +UO4 plan-1 H4 0.020 UO4 plan-1 O0A 0.020 -UO4 plan-2 C00 0.020 -UO4 plan-2 C01 0.020 -UO4 plan-2 C02 0.020 -UO4 plan-2 C03 0.020 -UO4 plan-2 C04 0.020 -UO4 plan-2 C05 0.020 -UO4 plan-2 H1 0.020 -UO4 plan-2 H2 0.020 -UO4 plan-2 H3 0.020 -UO4 plan-2 H4 0.020 -UO4 plan-2 O0A 0.020 -UO4 plan-2 O0B 0.020 -UO4 plan-3 C0E 0.020 -UO4 plan-3 C0K 0.020 -UO4 plan-3 C0N 0.020 -UO4 plan-3 C0O 0.020 -UO4 plan-3 C0P 0.020 -UO4 plan-3 H10 0.020 -UO4 plan-3 H11 0.020 -UO4 plan-3 H9 0.020 -UO4 plan-3 N0H 0.020 -UO4 plan-3 N0M 0.020 -UO4 plan-3 O0Q 0.020 -UO4 plan-3 O0S 0.020 +UO4 plan-1 O0B 0.020 +UO4 plan-2 C0E 0.020 +UO4 plan-2 C0K 0.020 +UO4 plan-2 C0N 0.020 +UO4 plan-2 C0O 0.020 +UO4 plan-2 C0P 0.020 +UO4 plan-2 H10 0.020 +UO4 plan-2 H11 0.020 +UO4 plan-2 H9 0.020 +UO4 plan-2 N0H 0.020 +UO4 plan-2 N0M 0.020 +UO4 plan-2 O0Q 0.020 +UO4 plan-2 O0S 0.020 +UO4 plan-3 C0C 0.020 +UO4 plan-3 C0V 0.020 +UO4 plan-3 C0W 0.020 +UO4 plan-3 C0X 0.020 +UO4 plan-3 C0Y 0.020 +UO4 plan-3 C0Z 0.020 +UO4 plan-3 C10 0.020 +UO4 plan-3 C11 0.020 +UO4 plan-3 C12 0.020 +UO4 plan-3 C13 0.020 +UO4 plan-3 H12 0.020 +UO4 plan-3 O0A 0.020 +UO4 plan-4 C0V 0.020 +UO4 plan-4 C0W 0.020 +UO4 plan-4 C0X 0.020 +UO4 plan-4 C0Y 0.020 +UO4 plan-4 C11 0.020 +UO4 plan-4 C12 0.020 +UO4 plan-4 C15 0.020 +UO4 plan-4 C16 0.020 +UO4 plan-4 C18 0.020 +UO4 plan-4 H16 0.020 +UO4 plan-4 H17 0.020 +UO4 plan-4 H20 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +UO4 ring-1 C00 YES +UO4 ring-1 C01 YES +UO4 ring-1 C02 YES +UO4 ring-1 C03 YES +UO4 ring-1 C04 YES +UO4 ring-1 C05 YES +UO4 ring-2 N0H YES +UO4 ring-2 C0K YES +UO4 ring-2 N0M YES +UO4 ring-2 C0N YES +UO4 ring-2 C0O YES +UO4 ring-2 C0P YES +UO4 ring-3 C0C YES +UO4 ring-3 C0V YES +UO4 ring-3 C0W YES +UO4 ring-3 C0X YES +UO4 ring-3 C0Y YES +UO4 ring-3 C0Z YES +UO4 ring-4 C0W YES +UO4 ring-4 C0X YES +UO4 ring-4 C11 YES +UO4 ring-4 C12 YES +UO4 ring-4 C15 YES +UO4 ring-4 C16 YES +UO4 ring-5 C1C NO +UO4 ring-5 C1G NO +UO4 ring-5 C1H NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -384,20 +488,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -UO4 SMILES ACDLabs 12.01 c1c(c(ccc1)Oc3c(C)c2cc(C#N)ccc2c(c3)CC4CC4)OCCN5C=CC(NC5=O)=O -UO4 InChI InChI 1.03 InChI=1S/C28H25N3O4/c1-18-23-15-20(17-29)8-9-22(23)21(14-19-6-7-19)16-26(18)35-25-5-3-2-4-24(25)34-13-12-31-11-10-27(32)30-28(31)33/h2-5,8-11,15-16,19H,6-7,12-14H2,1H3,(H,30,32,33) -UO4 InChIKey InChI 1.03 VAFJQCGXOLTBQY-UHFFFAOYSA-N -UO4 SMILES_CANONICAL CACTVS 3.385 Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(CC4CC4)c5ccc(cc15)C#N -UO4 SMILES CACTVS 3.385 Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(CC4CC4)c5ccc(cc15)C#N -UO4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)CC5CC5)C#N -UO4 SMILES "OpenEye OEToolkits" 2.0.7 Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)CC5CC5)C#N +UO4 SMILES ACDLabs 12.01 "c1c(c(ccc1)Oc3c(C)c2cc(C#N)ccc2c(c3)CC4CC4)OCCN5C=CC(NC5=O)=O" +UO4 InChI InChI 1.03 "InChI=1S/C28H25N3O4/c1-18-23-15-20(17-29)8-9-22(23)21(14-19-6-7-19)16-26(18)35-25-5-3-2-4-24(25)34-13-12-31-11-10-27(32)30-28(31)33/h2-5,8-11,15-16,19H,6-7,12-14H2,1H3,(H,30,32,33)" +UO4 InChIKey InChI 1.03 VAFJQCGXOLTBQY-UHFFFAOYSA-N +UO4 SMILES_CANONICAL CACTVS 3.385 "Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(CC4CC4)c5ccc(cc15)C#N" +UO4 SMILES CACTVS 3.385 "Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(CC4CC4)c5ccc(cc15)C#N" +UO4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)CC5CC5)C#N" +UO4 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)CC5CC5)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -UO4 acedrg 243 "dictionary generator" -UO4 acedrg_database 11 "data source" -UO4 rdkit 2017.03.2 "Chemoinformatics tool" -UO4 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UO4 acedrg 326 "dictionary generator" +UO4 acedrg_database 12 "data source" +UO4 rdkit 2023.03.3 "Chemoinformatics tool" +UO4 servalcat 0.4.120 'optimization tool' diff --git a/u/UOM.cif b/u/UOM.cif index 33d7d13a1..1c38dab49 100644 --- a/u/UOM.cif +++ b/u/UOM.cif @@ -7,131 +7,187 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -UOM UOM 6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridine-3-carbonitrile NON-POLYMER 50 26 . +UOM UOM "6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridine-3-carbonitrile" NON-POLYMER 50 26 . data_comp_UOM loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -UOM C01 C CH3 0 27.568 -19.454 -16.391 -UOM C02 C CH1 0 27.862 -20.901 -16.800 -UOM C03 C CH3 0 29.338 -21.267 -16.593 -UOM C04 C CR6 0 27.394 -21.206 -18.216 -UOM C05 C CR16 0 27.924 -20.525 -19.310 -UOM C06 C CR16 0 27.502 -20.805 -20.602 -UOM C07 C CR6 0 26.532 -21.771 -20.847 -UOM C08 C CH2 0 26.084 -22.089 -22.247 -UOM C09 C C 0 26.813 -23.276 -22.866 -UOM C11 C CH2 0 25.329 -23.245 -24.918 -UOM C12 C CH2 0 24.174 -24.213 -25.089 -UOM C14 C CR6 0 24.235 -26.093 -26.735 -UOM C16 C CR16 0 23.470 -28.025 -27.760 -UOM C17 C CR6 0 23.376 -27.401 -29.008 -UOM C18 C CSP 0 22.919 -28.150 -30.149 -UOM C20 C CR16 0 23.743 -26.049 -29.083 -UOM C21 C CR16 0 24.179 -25.385 -27.948 -UOM C22 C CH2 0 25.687 -26.073 -24.706 -UOM C23 C CH2 0 26.837 -25.099 -24.542 -UOM C25 C CR16 0 26.010 -22.460 -19.758 -UOM C26 C CR16 0 26.430 -22.182 -18.465 -UOM N10 N NR6 0 26.353 -23.811 -24.029 -UOM N13 N NR6 0 24.662 -25.502 -25.576 -UOM N15 N NRD6 0 23.884 -27.395 -26.655 -UOM N19 N NSP 0 22.573 -28.740 -31.075 -UOM O24 O O 0 27.830 -23.704 -22.314 -UOM H1 H H 0 26.924 -19.063 -17.008 -UOM H2 H H 0 28.383 -18.924 -16.406 -UOM H3 H H 0 27.194 -19.443 -15.492 -UOM H4 H H 0 27.333 -21.486 -16.194 -UOM H5 H H 0 29.658 -21.783 -17.354 -UOM H6 H H 0 29.426 -21.802 -15.786 -UOM H7 H H 0 29.878 -20.463 -16.505 -UOM H8 H H 0 28.578 -19.862 -19.169 -UOM H9 H H 0 27.874 -20.330 -21.326 -UOM H10 H H 0 26.223 -21.304 -22.809 -UOM H11 H H 0 25.127 -22.279 -22.231 -UOM H12 H H 0 25.729 -23.066 -25.793 -UOM H13 H H 0 24.995 -22.401 -24.564 -UOM H14 H H 0 23.724 -24.341 -24.227 -UOM H15 H H 0 23.523 -23.840 -25.722 -UOM H16 H H 0 23.227 -28.929 -27.695 -UOM H17 H H 0 23.694 -25.591 -29.908 -UOM H18 H H 0 24.425 -24.474 -27.994 -UOM H19 H H 0 25.296 -26.270 -23.828 -UOM H20 H H 0 26.022 -26.912 -25.089 -UOM H21 H H 0 27.269 -24.960 -25.409 -UOM H22 H H 0 27.498 -25.485 -23.935 -UOM H23 H H 0 25.356 -23.122 -19.901 -UOM H24 H H 0 26.056 -22.659 -17.745 +UOM C01 C1 C CH3 0 28.702 -18.879 -17.305 +UOM C02 C2 C CH1 0 28.490 -20.399 -17.196 +UOM C03 C3 C CH3 0 29.828 -21.144 -17.063 +UOM C04 C4 C CR6 0 27.599 -20.963 -18.311 +UOM C05 C5 C CR16 0 27.968 -20.912 -19.654 +UOM C06 C6 C CR16 0 27.152 -21.425 -20.644 +UOM C07 C7 C CR6 0 25.933 -22.011 -20.340 +UOM C08 C8 C CH2 0 25.049 -22.561 -21.432 +UOM C09 C9 C C 0 25.489 -23.923 -21.964 +UOM C11 C10 C CH2 0 24.517 -23.582 -24.316 +UOM C12 C11 C CH2 0 23.613 -24.589 -25.006 +UOM C14 C12 C CR6 0 24.439 -26.037 -26.959 +UOM C16 C13 C CR16 0 25.071 -27.661 -28.503 +UOM C17 C14 C CR6 0 24.555 -26.939 -29.579 +UOM C18 C15 C CSP 0 24.653 -27.459 -30.916 +UOM C20 C16 C CR16 0 23.951 -25.719 -29.316 +UOM C21 C17 C CR16 0 23.872 -25.254 -28.019 +UOM C22 C18 C CH2 0 25.198 -26.347 -24.575 +UOM C23 C19 C CH2 0 26.115 -25.363 -23.867 +UOM C25 C20 C CR16 0 25.558 -22.063 -19.005 +UOM C26 C21 C CR16 0 26.374 -21.550 -18.011 +UOM N10 N1 N NH0 0 25.344 -24.244 -23.282 +UOM N13 N2 N NH0 0 24.401 -25.672 -25.610 +UOM N15 N3 N N20 0 25.004 -27.230 -27.242 +UOM N19 N4 N NSP 0 24.731 -27.873 -31.979 +UOM O24 O1 O O 0 25.920 -24.739 -21.146 +UOM H1 H1 H H 0 29.152 -18.551 -16.507 +UOM H2 H2 H H 0 27.839 -18.439 -17.390 +UOM H3 H3 H H 0 29.243 -18.677 -18.088 +UOM H4 H4 H H 0 27.998 -20.552 -16.346 +UOM H5 H5 H H 0 29.660 -22.099 -16.995 +UOM H6 H6 H H 0 30.295 -20.844 -16.264 +UOM H7 H7 H H 0 30.381 -20.971 -17.844 +UOM H8 H8 H H 0 28.793 -20.521 -19.894 +UOM H9 H9 H H 0 27.428 -21.376 -21.546 +UOM H10 H10 H H 0 24.134 -22.638 -21.094 +UOM H11 H11 H H 0 25.039 -21.913 -22.162 +UOM H12 H12 H H 0 23.963 -22.893 -23.918 +UOM H13 H13 H H 0 25.094 -23.157 -24.977 +UOM H14 H14 H H 0 22.984 -24.965 -24.349 +UOM H15 H15 H H 0 23.082 -24.127 -25.689 +UOM H16 H16 H H 0 25.481 -28.489 -28.673 +UOM H17 H17 H H 0 23.591 -25.202 -30.020 +UOM H18 H18 H H 0 23.467 -24.421 -27.855 +UOM H19 H19 H H 0 25.745 -27.058 -24.974 +UOM H20 H20 H H 0 24.598 -26.767 -23.917 +UOM H21 H21 H H 0 26.764 -25.013 -24.505 +UOM H22 H22 H H 0 26.609 -25.834 -23.175 +UOM H23 H23 H H 0 24.731 -22.455 -18.772 +UOM H24 H24 H H 0 26.092 -21.601 -17.112 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +UOM C01 C(CC[6a]CH)(H)3 +UOM C02 C(C[6a]C[6a]2)(CH3)2(H) +UOM C03 C(CC[6a]CH)(H)3 +UOM C04 C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>} +UOM C05 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +UOM C06 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +UOM C07 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +UOM C08 C(C[6a]C[6a]2)(CN[6]O)(H)2 +UOM C09 C(N[6]C[6]2)(CC[6a]HH)(O) +UOM C11 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +UOM C12 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>} +UOM C14 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(N[6]C[6]2){1|C<3>,2|C<4>,6|H<1>} +UOM C16 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +UOM C17 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN){1|C<3>,1|H<1>} +UOM C18 C(C[6a]C[6a]2)(N) +UOM C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>} +UOM C21 C[6a](C[6a]N[6a]N[6])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,2|C<4>} +UOM C22 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>} +UOM C23 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +UOM C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +UOM C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +UOM N10 N[6](C[6]C[6]HH)2(CCO){1|N<3>,4|H<1>} +UOM N13 N[6](C[6a]C[6a]N[6a])(C[6]C[6]HH)2{1|N<3>,2|C<3>,5|H<1>} +UOM N15 N[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +UOM N19 N(CC[6a]) +UOM O24 O(CN[6]C) +UOM H1 H(CCHH) +UOM H2 H(CCHH) +UOM H3 H(CCHH) +UOM H4 H(CC[6a]CC) +UOM H5 H(CCHH) +UOM H6 H(CCHH) +UOM H7 H(CCHH) +UOM H8 H(C[6a]C[6a]2) +UOM H9 H(C[6a]C[6a]2) +UOM H10 H(CC[6a]CH) +UOM H11 H(CC[6a]CH) +UOM H12 H(C[6]C[6]N[6]H) +UOM H13 H(C[6]C[6]N[6]H) +UOM H14 H(C[6]C[6]N[6]H) +UOM H15 H(C[6]C[6]N[6]H) +UOM H16 H(C[6a]C[6a]N[6a]) +UOM H17 H(C[6a]C[6a]2) +UOM H18 H(C[6a]C[6a]2) +UOM H19 H(C[6]C[6]N[6]H) +UOM H20 H(C[6]C[6]N[6]H) +UOM H21 H(C[6]C[6]N[6]H) +UOM H22 H(C[6]C[6]N[6]H) +UOM H23 H(C[6a]C[6a]2) +UOM H24 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -UOM C18 N19 TRIPLE n 1.149 0.0200 1.149 0.0200 -UOM C17 C18 SINGLE n 1.440 0.0102 1.440 0.0102 -UOM C17 C20 SINGLE y 1.399 0.0124 1.399 0.0124 -UOM C16 C17 DOUBLE y 1.395 0.0100 1.395 0.0100 -UOM C20 C21 DOUBLE y 1.382 0.0100 1.382 0.0100 -UOM C16 N15 SINGLE y 1.333 0.0100 1.333 0.0100 -UOM C14 C21 SINGLE y 1.402 0.0100 1.402 0.0100 -UOM C14 N15 DOUBLE y 1.345 0.0100 1.345 0.0100 -UOM C14 N13 SINGLE n 1.366 0.0103 1.366 0.0103 -UOM C12 N13 SINGLE n 1.458 0.0100 1.458 0.0100 -UOM C22 N13 SINGLE n 1.458 0.0100 1.458 0.0100 -UOM C11 C12 SINGLE n 1.514 0.0100 1.514 0.0100 -UOM C22 C23 SINGLE n 1.514 0.0100 1.514 0.0100 -UOM C11 N10 SINGLE n 1.462 0.0100 1.462 0.0100 -UOM C23 N10 SINGLE n 1.462 0.0100 1.462 0.0100 -UOM C09 N10 SINGLE n 1.351 0.0100 1.351 0.0100 -UOM C08 C09 SINGLE n 1.520 0.0100 1.520 0.0100 -UOM C09 O24 DOUBLE n 1.231 0.0100 1.231 0.0100 -UOM C07 C08 SINGLE n 1.504 0.0100 1.504 0.0100 -UOM C06 C07 DOUBLE y 1.387 0.0100 1.387 0.0100 -UOM C05 C06 SINGLE y 1.384 0.0100 1.384 0.0100 -UOM C07 C25 SINGLE y 1.387 0.0100 1.387 0.0100 -UOM C04 C05 DOUBLE y 1.390 0.0100 1.390 0.0100 -UOM C25 C26 DOUBLE y 1.384 0.0100 1.384 0.0100 -UOM C04 C26 SINGLE y 1.390 0.0100 1.390 0.0100 -UOM C02 C04 SINGLE n 1.520 0.0100 1.520 0.0100 -UOM C01 C02 SINGLE n 1.527 0.0115 1.527 0.0115 -UOM C02 C03 SINGLE n 1.527 0.0115 1.527 0.0115 -UOM C01 H1 SINGLE n 1.089 0.0100 0.973 0.0141 -UOM C01 H2 SINGLE n 1.089 0.0100 0.973 0.0141 -UOM C01 H3 SINGLE n 1.089 0.0100 0.973 0.0141 -UOM C02 H4 SINGLE n 1.089 0.0100 0.994 0.0142 -UOM C03 H5 SINGLE n 1.089 0.0100 0.973 0.0141 -UOM C03 H6 SINGLE n 1.089 0.0100 0.973 0.0141 -UOM C03 H7 SINGLE n 1.089 0.0100 0.973 0.0141 -UOM C05 H8 SINGLE n 1.082 0.0130 0.942 0.0167 -UOM C06 H9 SINGLE n 1.082 0.0130 0.942 0.0167 -UOM C08 H10 SINGLE n 1.089 0.0100 0.975 0.0100 -UOM C08 H11 SINGLE n 1.089 0.0100 0.975 0.0100 -UOM C11 H12 SINGLE n 1.089 0.0100 0.978 0.0161 -UOM C11 H13 SINGLE n 1.089 0.0100 0.978 0.0161 -UOM C12 H14 SINGLE n 1.089 0.0100 0.981 0.0152 -UOM C12 H15 SINGLE n 1.089 0.0100 0.981 0.0152 -UOM C16 H16 SINGLE n 1.082 0.0130 0.939 0.0164 -UOM C20 H17 SINGLE n 1.082 0.0130 0.945 0.0100 -UOM C21 H18 SINGLE n 1.082 0.0130 0.945 0.0127 -UOM C22 H19 SINGLE n 1.089 0.0100 0.981 0.0152 -UOM C22 H20 SINGLE n 1.089 0.0100 0.981 0.0152 -UOM C23 H21 SINGLE n 1.089 0.0100 0.978 0.0161 -UOM C23 H22 SINGLE n 1.089 0.0100 0.978 0.0161 -UOM C25 H23 SINGLE n 1.082 0.0130 0.942 0.0167 -UOM C26 H24 SINGLE n 1.082 0.0130 0.942 0.0167 +UOM C18 N19 TRIPLE n 1.143 0.0104 1.143 0.0104 +UOM C17 C18 SINGLE n 1.438 0.0100 1.438 0.0100 +UOM C17 C20 SINGLE y 1.390 0.0100 1.390 0.0100 +UOM C16 C17 DOUBLE y 1.398 0.0100 1.398 0.0100 +UOM C20 C21 DOUBLE y 1.381 0.0100 1.381 0.0100 +UOM C16 N15 SINGLE y 1.334 0.0106 1.334 0.0106 +UOM C14 C21 SINGLE y 1.397 0.0200 1.397 0.0200 +UOM C14 N15 DOUBLE y 1.344 0.0100 1.344 0.0100 +UOM C14 N13 SINGLE n 1.379 0.0100 1.379 0.0100 +UOM C12 N13 SINGLE n 1.455 0.0100 1.455 0.0100 +UOM C22 N13 SINGLE n 1.455 0.0100 1.455 0.0100 +UOM C11 C12 SINGLE n 1.516 0.0100 1.516 0.0100 +UOM C22 C23 SINGLE n 1.516 0.0100 1.516 0.0100 +UOM C11 N10 SINGLE n 1.465 0.0103 1.465 0.0103 +UOM C23 N10 SINGLE n 1.465 0.0103 1.465 0.0103 +UOM C09 N10 SINGLE n 1.345 0.0100 1.345 0.0100 +UOM C08 C09 SINGLE n 1.519 0.0100 1.519 0.0100 +UOM C09 O24 DOUBLE n 1.230 0.0100 1.230 0.0100 +UOM C07 C08 SINGLE n 1.506 0.0100 1.506 0.0100 +UOM C06 C07 DOUBLE y 1.387 0.0116 1.387 0.0116 +UOM C05 C06 SINGLE y 1.384 0.0132 1.384 0.0132 +UOM C07 C25 SINGLE y 1.387 0.0116 1.387 0.0116 +UOM C04 C05 DOUBLE y 1.387 0.0120 1.387 0.0120 +UOM C25 C26 DOUBLE y 1.384 0.0132 1.384 0.0132 +UOM C04 C26 SINGLE y 1.387 0.0120 1.387 0.0120 +UOM C02 C04 SINGLE n 1.523 0.0118 1.523 0.0118 +UOM C01 C02 SINGLE n 1.526 0.0144 1.526 0.0144 +UOM C02 C03 SINGLE n 1.526 0.0144 1.526 0.0144 +UOM C01 H1 SINGLE n 1.092 0.0100 0.972 0.0148 +UOM C01 H2 SINGLE n 1.092 0.0100 0.972 0.0148 +UOM C01 H3 SINGLE n 1.092 0.0100 0.972 0.0148 +UOM C02 H4 SINGLE n 1.092 0.0100 0.993 0.0145 +UOM C03 H5 SINGLE n 1.092 0.0100 0.972 0.0148 +UOM C03 H6 SINGLE n 1.092 0.0100 0.972 0.0148 +UOM C03 H7 SINGLE n 1.092 0.0100 0.972 0.0148 +UOM C05 H8 SINGLE n 1.085 0.0150 0.944 0.0143 +UOM C06 H9 SINGLE n 1.085 0.0150 0.944 0.0143 +UOM C08 H10 SINGLE n 1.092 0.0100 0.978 0.0100 +UOM C08 H11 SINGLE n 1.092 0.0100 0.978 0.0100 +UOM C11 H12 SINGLE n 1.092 0.0100 0.973 0.0175 +UOM C11 H13 SINGLE n 1.092 0.0100 0.973 0.0175 +UOM C12 H14 SINGLE n 1.092 0.0100 0.983 0.0137 +UOM C12 H15 SINGLE n 1.092 0.0100 0.983 0.0137 +UOM C16 H16 SINGLE n 1.085 0.0150 0.939 0.0135 +UOM C20 H17 SINGLE n 1.085 0.0150 0.945 0.0100 +UOM C21 H18 SINGLE n 1.085 0.0150 0.944 0.0200 +UOM C22 H19 SINGLE n 1.092 0.0100 0.983 0.0137 +UOM C22 H20 SINGLE n 1.092 0.0100 0.983 0.0137 +UOM C23 H21 SINGLE n 1.092 0.0100 0.973 0.0175 +UOM C23 H22 SINGLE n 1.092 0.0100 0.973 0.0175 +UOM C25 H23 SINGLE n 1.085 0.0150 0.944 0.0143 +UOM C26 H24 SINGLE n 1.085 0.0150 0.944 0.0143 loop_ _chem_comp_angle.comp_id @@ -140,98 +196,98 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -UOM C02 C01 H1 109.530 1.50 -UOM C02 C01 H2 109.530 1.50 -UOM C02 C01 H3 109.530 1.50 -UOM H1 C01 H2 109.411 1.50 -UOM H1 C01 H3 109.411 1.50 -UOM H2 C01 H3 109.411 1.50 -UOM C04 C02 C01 111.943 1.70 -UOM C04 C02 C03 111.943 1.70 -UOM C04 C02 H4 107.079 2.04 -UOM C01 C02 C03 110.194 1.50 -UOM C01 C02 H4 107.649 1.50 -UOM C03 C02 H4 107.649 1.50 -UOM C02 C03 H5 109.530 1.50 -UOM C02 C03 H6 109.530 1.50 -UOM C02 C03 H7 109.530 1.50 -UOM H5 C03 H6 109.411 1.50 -UOM H5 C03 H7 109.411 1.50 -UOM H6 C03 H7 109.411 1.50 -UOM C05 C04 C26 117.909 1.50 -UOM C05 C04 C02 121.046 1.50 -UOM C26 C04 C02 121.046 1.50 -UOM C06 C05 C04 121.106 1.50 -UOM C06 C05 H8 119.528 1.50 -UOM C04 C05 H8 119.366 1.50 -UOM C07 C06 C05 121.021 1.50 -UOM C07 C06 H9 119.415 1.50 -UOM C05 C06 H9 119.564 1.50 -UOM C08 C07 C06 121.082 1.50 -UOM C08 C07 C25 121.082 1.50 -UOM C06 C07 C25 117.836 1.50 +UOM C02 C01 H1 109.530 1.50 +UOM C02 C01 H2 109.530 1.50 +UOM C02 C01 H3 109.530 1.50 +UOM H1 C01 H2 109.394 1.50 +UOM H1 C01 H3 109.394 1.50 +UOM H2 C01 H3 109.394 1.50 +UOM C04 C02 C01 111.981 3.00 +UOM C04 C02 C03 111.981 3.00 +UOM C04 C02 H4 106.823 3.00 +UOM C01 C02 C03 110.205 1.68 +UOM C01 C02 H4 107.636 1.50 +UOM C03 C02 H4 107.636 1.50 +UOM C02 C03 H5 109.530 1.50 +UOM C02 C03 H6 109.530 1.50 +UOM C02 C03 H7 109.530 1.50 +UOM H5 C03 H6 109.394 1.50 +UOM H5 C03 H7 109.394 1.50 +UOM H6 C03 H7 109.394 1.50 +UOM C05 C04 C26 117.968 1.50 +UOM C05 C04 C02 121.016 1.83 +UOM C26 C04 C02 121.016 1.83 +UOM C06 C05 C04 121.044 1.50 +UOM C06 C05 H8 119.548 1.50 +UOM C04 C05 H8 119.408 1.50 +UOM C07 C06 C05 121.030 1.50 +UOM C07 C06 H9 119.410 1.50 +UOM C05 C06 H9 119.560 1.50 +UOM C08 C07 C06 121.058 1.50 +UOM C08 C07 C25 121.058 1.50 +UOM C06 C07 C25 117.885 1.50 UOM C09 C08 C07 113.604 1.50 -UOM C09 C08 H10 108.875 1.50 -UOM C09 C08 H11 108.875 1.50 -UOM C07 C08 H10 108.838 1.50 -UOM C07 C08 H11 108.838 1.50 -UOM H10 C08 H11 107.743 1.50 -UOM N10 C09 C08 117.823 1.50 -UOM N10 C09 O24 122.030 1.50 -UOM C08 C09 O24 120.148 1.50 -UOM C12 C11 N10 110.365 1.50 -UOM C12 C11 H12 109.482 1.50 -UOM C12 C11 H13 109.482 1.50 -UOM N10 C11 H12 109.471 1.50 -UOM N10 C11 H13 109.471 1.50 -UOM H12 C11 H13 108.187 1.50 -UOM N13 C12 C11 110.457 1.50 -UOM N13 C12 H14 109.309 1.50 -UOM N13 C12 H15 109.309 1.50 -UOM C11 C12 H14 109.514 1.50 -UOM C11 C12 H15 109.514 1.50 -UOM H14 C12 H15 108.196 1.50 -UOM C21 C14 N15 122.104 1.71 -UOM C21 C14 N13 121.681 1.50 -UOM N15 C14 N13 116.216 1.50 -UOM C17 C16 N15 123.115 1.50 -UOM C17 C16 H16 118.377 1.50 -UOM N15 C16 H16 118.508 1.50 -UOM C18 C17 C20 122.831 1.50 -UOM C18 C17 C16 119.433 3.00 -UOM C20 C17 C16 117.736 1.50 -UOM N19 C18 C17 177.968 1.50 -UOM C17 C20 C21 120.220 1.50 -UOM C17 C20 H17 119.868 1.50 -UOM C21 C20 H17 119.911 1.50 -UOM C20 C21 C14 118.688 1.50 -UOM C20 C21 H18 120.240 1.50 -UOM C14 C21 H18 121.072 1.50 -UOM N13 C22 C23 110.457 1.50 -UOM N13 C22 H19 109.309 1.50 -UOM N13 C22 H20 109.309 1.50 -UOM C23 C22 H19 109.514 1.50 -UOM C23 C22 H20 109.514 1.50 -UOM H19 C22 H20 108.196 1.50 -UOM C22 C23 N10 110.365 1.50 -UOM C22 C23 H21 109.482 1.50 -UOM C22 C23 H22 109.482 1.50 -UOM N10 C23 H21 109.471 1.50 -UOM N10 C23 H22 109.471 1.50 -UOM H21 C23 H22 108.187 1.50 -UOM C07 C25 C26 121.021 1.50 -UOM C07 C25 H23 119.415 1.50 -UOM C26 C25 H23 119.564 1.50 -UOM C25 C26 C04 121.106 1.50 -UOM C25 C26 H24 119.528 1.50 -UOM C04 C26 H24 119.366 1.50 -UOM C11 N10 C23 112.790 1.50 -UOM C11 N10 C09 123.605 3.00 -UOM C23 N10 C09 123.605 3.00 -UOM C14 N13 C12 123.295 1.63 -UOM C14 N13 C22 123.295 1.63 -UOM C12 N13 C22 113.410 1.54 -UOM C16 N15 C14 118.137 1.50 +UOM C09 C08 H10 108.899 1.50 +UOM C09 C08 H11 108.899 1.50 +UOM C07 C08 H10 108.895 1.50 +UOM C07 C08 H11 108.895 1.50 +UOM H10 C08 H11 107.789 1.50 +UOM N10 C09 C08 117.746 1.50 +UOM N10 C09 O24 121.974 1.57 +UOM C08 C09 O24 120.280 1.50 +UOM C12 C11 N10 110.482 1.50 +UOM C12 C11 H12 109.480 1.50 +UOM C12 C11 H13 109.480 1.50 +UOM N10 C11 H12 109.469 1.50 +UOM N10 C11 H13 109.469 1.50 +UOM H12 C11 H13 108.210 1.50 +UOM N13 C12 C11 110.204 1.50 +UOM N13 C12 H14 109.437 1.50 +UOM N13 C12 H15 109.437 1.50 +UOM C11 C12 H14 109.538 1.50 +UOM C11 C12 H15 109.538 1.50 +UOM H14 C12 H15 108.159 1.50 +UOM C21 C14 N15 122.482 3.00 +UOM C21 C14 N13 121.335 1.58 +UOM N15 C14 N13 116.183 1.50 +UOM C17 C16 N15 122.600 1.50 +UOM C17 C16 H16 118.744 1.50 +UOM N15 C16 H16 118.656 1.50 +UOM C18 C17 C20 121.305 1.50 +UOM C18 C17 C16 119.982 1.50 +UOM C20 C17 C16 118.713 1.50 +UOM N19 C18 C17 180.000 3.00 +UOM C17 C20 C21 119.994 1.50 +UOM C17 C20 H17 120.403 1.50 +UOM C21 C20 H17 119.603 1.50 +UOM C20 C21 C14 118.296 1.50 +UOM C20 C21 H18 120.339 1.50 +UOM C14 C21 H18 121.365 1.50 +UOM N13 C22 C23 110.204 1.50 +UOM N13 C22 H19 109.437 1.50 +UOM N13 C22 H20 109.437 1.50 +UOM C23 C22 H19 109.538 1.50 +UOM C23 C22 H20 109.538 1.50 +UOM H19 C22 H20 108.159 1.50 +UOM C22 C23 N10 110.482 1.50 +UOM C22 C23 H21 109.480 1.50 +UOM C22 C23 H22 109.480 1.50 +UOM N10 C23 H21 109.469 1.50 +UOM N10 C23 H22 109.469 1.50 +UOM H21 C23 H22 108.210 1.50 +UOM C07 C25 C26 121.030 1.50 +UOM C07 C25 H23 119.410 1.50 +UOM C26 C25 H23 119.560 1.50 +UOM C25 C26 C04 121.044 1.50 +UOM C25 C26 H24 119.548 1.50 +UOM C04 C26 H24 119.408 1.50 +UOM C11 N10 C23 112.969 1.50 +UOM C11 N10 C09 123.515 3.00 +UOM C23 N10 C09 123.515 3.00 +UOM C14 N13 C12 122.709 3.00 +UOM C14 N13 C22 122.709 3.00 +UOM C12 N13 C22 114.583 2.91 +UOM C16 N15 C14 117.916 1.50 loop_ _chem_comp_tor.comp_id @@ -243,32 +299,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -UOM sp3_sp3_20 H1 C01 C02 C03 -60.000 10.0 3 -UOM sp2_sp3_4 C14 N13 C12 C11 180.000 10.0 6 -UOM const_21 N15 C14 C21 C20 0.000 10.0 2 -UOM sp2_sp2_1 C21 C14 N13 C12 180.000 5.0 2 -UOM const_39 C21 C14 N15 C16 0.000 10.0 2 -UOM const_34 N15 C16 C17 C18 180.000 10.0 2 -UOM const_37 C17 C16 N15 C14 0.000 10.0 2 -UOM other_tor_1 N19 C18 C17 C20 90.000 10.0 1 -UOM const_31 C18 C17 C20 C21 180.000 10.0 2 -UOM const_25 C17 C20 C21 C14 0.000 10.0 2 -UOM sp3_sp3_10 N13 C22 C23 N10 -60.000 10.0 3 -UOM sp2_sp3_10 C14 N13 C22 C23 180.000 10.0 6 -UOM sp2_sp3_16 C09 N10 C23 C22 180.000 10.0 6 -UOM const_17 C07 C25 C26 C04 0.000 10.0 2 -UOM sp3_sp3_28 C01 C02 C03 H5 180.000 10.0 3 -UOM sp2_sp3_38 C05 C04 C02 C01 -90.000 10.0 6 -UOM const_43 C02 C04 C26 C25 180.000 10.0 2 -UOM const_sp2_sp2_3 C02 C04 C05 C06 180.000 5.0 2 -UOM const_sp2_sp2_5 C04 C05 C06 C07 0.000 5.0 2 -UOM const_10 C05 C06 C07 C08 180.000 10.0 2 -UOM const_15 C08 C07 C25 C26 180.000 10.0 2 -UOM sp2_sp3_32 C06 C07 C08 C09 -90.000 10.0 6 -UOM sp2_sp3_29 O24 C09 C08 C07 -60.000 10.0 6 -UOM sp2_sp2_5 C08 C09 N10 C11 180.000 5.0 2 -UOM sp3_sp3_1 N10 C11 C12 N13 60.000 10.0 3 -UOM sp2_sp3_22 C09 N10 C11 C12 180.000 10.0 6 +UOM sp3_sp3_1 H1 C01 C02 C03 -60.000 10.0 3 +UOM sp2_sp3_1 C14 N13 C12 C11 180.000 20.0 6 +UOM const_0 N15 C14 C21 C20 0.000 0.0 1 +UOM sp2_sp2_1 C21 C14 N13 C12 180.000 5.0 2 +UOM const_1 C21 C14 N15 C16 0.000 0.0 1 +UOM const_2 N15 C16 C17 C18 180.000 0.0 1 +UOM const_3 C17 C16 N15 C14 0.000 0.0 1 +UOM const_4 C18 C17 C20 C21 180.000 0.0 1 +UOM const_5 C17 C20 C21 C14 0.000 0.0 1 +UOM sp3_sp3_2 N13 C22 C23 N10 -60.000 10.0 3 +UOM sp2_sp3_2 C14 N13 C22 C23 180.000 20.0 6 +UOM sp2_sp3_3 C09 N10 C23 C22 180.000 20.0 6 +UOM const_6 C07 C25 C26 C04 0.000 0.0 1 +UOM sp3_sp3_3 C01 C02 C03 H5 180.000 10.0 3 +UOM sp2_sp3_4 C05 C04 C02 C01 -90.000 20.0 6 +UOM const_7 C02 C04 C26 C25 180.000 0.0 1 +UOM const_8 C02 C04 C05 C06 180.000 0.0 1 +UOM const_9 C04 C05 C06 C07 0.000 0.0 1 +UOM const_10 C05 C06 C07 C08 180.000 0.0 1 +UOM const_11 C08 C07 C25 C26 180.000 0.0 1 +UOM sp2_sp3_5 C06 C07 C08 C09 -90.000 20.0 6 +UOM sp2_sp3_6 O24 C09 C08 C07 -60.000 20.0 6 +UOM sp2_sp2_2 C08 C09 N10 C11 180.000 5.0 2 +UOM sp3_sp3_4 N10 C11 C12 N13 60.000 10.0 3 +UOM sp2_sp3_7 C09 N10 C11 C12 180.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -306,8 +361,8 @@ UOM plan-2 C25 0.020 UOM plan-2 C26 0.020 UOM plan-2 H23 0.020 UOM plan-2 H24 0.020 -UOM plan-2 H8 0.020 -UOM plan-2 H9 0.020 +UOM plan-2 H8 0.020 +UOM plan-2 H9 0.020 UOM plan-3 C08 0.020 UOM plan-3 C09 0.020 UOM plan-3 N10 0.020 @@ -321,26 +376,50 @@ UOM plan-5 C14 0.020 UOM plan-5 C22 0.020 UOM plan-5 N13 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +UOM ring-1 C11 NO +UOM ring-1 C12 NO +UOM ring-1 C22 NO +UOM ring-1 C23 NO +UOM ring-1 N10 NO +UOM ring-1 N13 NO +UOM ring-2 C14 YES +UOM ring-2 C16 YES +UOM ring-2 C17 YES +UOM ring-2 C20 YES +UOM ring-2 C21 YES +UOM ring-2 N15 YES +UOM ring-3 C04 YES +UOM ring-3 C05 YES +UOM ring-3 C06 YES +UOM ring-3 C07 YES +UOM ring-3 C25 YES +UOM ring-3 C26 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -UOM SMILES ACDLabs 12.01 CC(C)c1ccc(cc1)CC(=O)N3CCN(c2ccc(cn2)C#N)CC3 -UOM InChI InChI 1.03 InChI=1S/C21H24N4O/c1-16(2)19-6-3-17(4-7-19)13-21(26)25-11-9-24(10-12-25)20-8-5-18(14-22)15-23-20/h3-8,15-16H,9-13H2,1-2H3 -UOM InChIKey InChI 1.03 KJRSRHAWEMYUSP-UHFFFAOYSA-N -UOM SMILES_CANONICAL CACTVS 3.385 CC(C)c1ccc(CC(=O)N2CCN(CC2)c3ccc(cn3)C#N)cc1 -UOM SMILES CACTVS 3.385 CC(C)c1ccc(CC(=O)N2CCN(CC2)c3ccc(cn3)C#N)cc1 -UOM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC(C)c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(cn3)C#N -UOM SMILES "OpenEye OEToolkits" 2.0.7 CC(C)c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(cn3)C#N +UOM SMILES ACDLabs 12.01 "CC(C)c1ccc(cc1)CC(=O)N3CCN(c2ccc(cn2)C#N)CC3" +UOM InChI InChI 1.03 "InChI=1S/C21H24N4O/c1-16(2)19-6-3-17(4-7-19)13-21(26)25-11-9-24(10-12-25)20-8-5-18(14-22)15-23-20/h3-8,15-16H,9-13H2,1-2H3" +UOM InChIKey InChI 1.03 KJRSRHAWEMYUSP-UHFFFAOYSA-N +UOM SMILES_CANONICAL CACTVS 3.385 "CC(C)c1ccc(CC(=O)N2CCN(CC2)c3ccc(cn3)C#N)cc1" +UOM SMILES CACTVS 3.385 "CC(C)c1ccc(CC(=O)N2CCN(CC2)c3ccc(cn3)C#N)cc1" +UOM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(cn3)C#N" +UOM SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(cn3)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -UOM acedrg 243 "dictionary generator" -UOM acedrg_database 11 "data source" -UOM rdkit 2017.03.2 "Chemoinformatics tool" -UOM refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UOM acedrg 326 "dictionary generator" +UOM acedrg_database 12 "data source" +UOM rdkit 2023.03.3 "Chemoinformatics tool" +UOM servalcat 0.4.120 'optimization tool' diff --git a/u/UOP.cif b/u/UOP.cif index 3c0317bbc..12e520135 100644 --- a/u/UOP.cif +++ b/u/UOP.cif @@ -7,123 +7,175 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -UOP UOP 4-(6-cyanopyridazin-3-yl)-N-[4-(propan-2-yl)phenyl]-3,4-dihydropyrazine-1(2H)-carboxamide NON-POLYMER 46 26 . +UOP UOP "4-(6-cyanopyridazin-3-yl)-N-[4-(propan-2-yl)phenyl]-3,4-dihydropyrazine-1(2H)-carboxamide" NON-POLYMER 46 26 . data_comp_UOP loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -UOP C01 C CH3 0 -27.332 18.848 -16.887 -UOP C02 C CH1 0 -27.795 20.302 -16.955 -UOP C03 C CH3 0 -29.262 20.404 -16.542 -UOP C04 C CR6 0 -27.548 20.915 -18.325 -UOP C05 C CR16 0 -28.228 20.455 -19.450 -UOP C06 C CR16 0 -28.014 21.002 -20.705 -UOP C07 C CR6 0 -27.102 22.038 -20.866 -UOP C09 C C 0 -26.906 23.914 -22.462 -UOP C11 C CR16 0 -26.096 25.787 -23.870 -UOP C12 C CR16 0 -25.563 26.199 -25.049 -UOP C14 C CR6 0 -24.095 25.864 -26.932 -UOP C17 C CR6 0 -23.124 26.699 -29.329 -UOP C18 C CSP 0 -22.580 27.202 -30.575 -UOP C20 C CR16 0 -23.800 25.488 -29.276 -UOP C21 C CR16 0 -24.299 25.057 -28.054 -UOP C22 C CH2 0 -24.028 24.282 -24.952 -UOP C23 C CH2 0 -25.108 23.507 -24.216 -UOP C25 C CR16 0 -26.410 22.513 -19.756 -UOP C26 C CR16 0 -26.637 21.953 -18.508 -UOP N08 N NH1 0 -26.902 22.580 -22.157 -UOP N10 N NR6 0 -26.054 24.410 -23.482 -UOP N13 N NR6 0 -24.589 25.467 -25.640 -UOP N15 N NRD6 0 -23.437 27.025 -27.023 -UOP N16 N NRD6 0 -22.945 27.453 -28.229 -UOP N19 N NSP 0 -22.231 27.585 -31.602 -UOP O24 O O 0 -27.656 24.690 -21.860 -UOP H1 H H 0 -26.452 18.767 -17.293 -UOP H2 H H 0 -27.963 18.283 -17.367 -UOP H3 H H 0 -27.287 18.564 -15.958 -UOP H4 H H 0 -27.261 20.818 -16.294 -UOP H5 H H 0 -29.572 21.318 -16.666 -UOP H6 H H 0 -29.354 20.156 -15.605 -UOP H7 H H 0 -29.797 19.804 -17.089 -UOP H8 H H 0 -28.851 19.753 -19.356 -UOP H9 H H 0 -28.487 20.674 -21.451 -UOP H10 H H 0 -26.488 26.412 -23.287 -UOP H11 H H 0 -25.857 26.990 -25.468 -UOP H12 H H 0 -23.923 24.963 -30.053 -UOP H13 H H 0 -24.762 24.236 -27.993 -UOP H14 H H 0 -23.598 23.693 -25.612 -UOP H15 H H 0 -23.342 24.574 -24.310 -UOP H16 H H 0 -24.685 22.895 -23.573 -UOP H17 H H 0 -25.620 22.968 -24.861 -UOP H18 H H 0 -25.789 23.214 -19.854 -UOP H19 H H 0 -26.161 22.285 -17.764 -UOP H20 H H 0 -26.805 22.016 -22.798 +UOP C01 C1 C CH3 0 -27.027 18.769 -16.796 +UOP C02 C2 C CH1 0 -27.883 20.037 -16.948 +UOP C03 C3 C CH3 0 -29.376 19.738 -16.736 +UOP C04 C4 C CR6 0 -27.606 20.800 -18.251 +UOP C05 C5 C CR16 0 -27.864 20.258 -19.507 +UOP C06 C6 C CR16 0 -27.609 20.958 -20.673 +UOP C07 C7 C CR6 0 -27.090 22.248 -20.629 +UOP C09 C8 C C 0 -26.403 24.159 -22.181 +UOP C11 C9 C CR16 0 -25.750 25.796 -23.891 +UOP C12 C10 C CR16 0 -25.163 26.173 -25.044 +UOP C14 C11 C CR6 0 -24.011 25.823 -27.198 +UOP C17 C12 C CR6 0 -22.935 26.970 -29.412 +UOP C18 C13 C CSP 0 -22.381 27.645 -30.573 +UOP C20 C14 C CR16 0 -22.802 25.598 -29.255 +UOP C21 C15 C CR16 0 -23.348 25.010 -28.131 +UOP C22 C16 C CH2 0 -24.678 23.848 -25.635 +UOP C23 C17 C CH2 0 -25.655 23.440 -24.548 +UOP C25 C18 C CR16 0 -26.821 22.797 -19.380 +UOP C26 C19 C CR16 0 -27.081 22.085 -18.222 +UOP N08 N1 N NH1 0 -26.856 22.885 -21.883 +UOP N10 N2 N NH0 0 -25.918 24.470 -23.510 +UOP N13 N3 N NH0 0 -24.643 25.303 -25.945 +UOP N15 N4 N N20 0 -24.102 27.143 -27.421 +UOP N16 N5 N N20 0 -23.571 27.712 -28.509 +UOP N19 N6 N NSP 0 -21.945 28.177 -31.486 +UOP O24 O1 O O 0 -26.339 25.033 -21.311 +UOP H1 H1 H H 0 -27.139 18.402 -15.902 +UOP H2 H2 H H 0 -26.092 18.993 -16.935 +UOP H3 H3 H H 0 -27.300 18.107 -17.454 +UOP H4 H4 H H 0 -27.612 20.647 -16.211 +UOP H5 H5 H H 0 -29.887 20.558 -16.841 +UOP H6 H6 H H 0 -29.517 19.385 -15.841 +UOP H7 H7 H H 0 -29.677 19.086 -17.392 +UOP H8 H8 H H 0 -28.222 19.387 -19.568 +UOP H9 H9 H H 0 -27.799 20.558 -21.504 +UOP H10 H10 H H 0 -26.085 26.466 -23.317 +UOP H11 H11 H H 0 -25.107 27.097 -25.226 +UOP H12 H12 H H 0 -22.350 25.075 -29.896 +UOP H13 H13 H H 0 -23.264 24.079 -28.010 +UOP H14 H14 H H 0 -23.769 23.560 -25.369 +UOP H15 H15 H H 0 -24.914 23.352 -26.459 +UOP H16 H16 H H 0 -25.310 22.643 -24.110 +UOP H17 H17 H H 0 -26.502 23.201 -24.964 +UOP H18 H18 H H 0 -26.465 23.662 -19.314 +UOP H19 H19 H H 0 -26.893 22.487 -17.389 +UOP H20 H20 H H 0 -27.084 22.409 -22.564 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +UOP C01 C(CC[6a]CH)(H)3 +UOP C02 C(C[6a]C[6a]2)(CH3)2(H) +UOP C03 C(CC[6a]CH)(H)3 +UOP C04 C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>} +UOP C05 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +UOP C06 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +UOP C07 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +UOP C09 C(N[6]C[6]2)(NC[6a]H)(O) +UOP C11 C[6](C[6]N[6]H)(N[6]C[6]C)(H){1|C<3>,1|C<4>,2|H<1>} +UOP C12 C[6](N[6]C[6a]C[6])(C[6]N[6]H)(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>} +UOP C14 C[6a](C[6a]C[6a]H)(N[6a]N[6a])(N[6]C[6]2){1|C<4>,2|C<3>,4|H<1>} +UOP C17 C[6a](C[6a]C[6a]H)(N[6a]N[6a])(CN){1|C<3>,1|H<1>} +UOP C18 C(C[6a]C[6a]N[6a])(N) +UOP C20 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|N<2>,1|N<3>} +UOP C21 C[6a](C[6a]N[6a]N[6])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|N<2>} +UOP C22 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|H<1>,1|N<2>,3|C<3>} +UOP C23 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|H<1>,2|C<3>} +UOP C25 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +UOP C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +UOP N08 N(C[6a]C[6a]2)(CN[6]O)(H) +UOP N10 N[6](C[6]C[6]HH)(C[6]C[6]H)(CNO){1|N<3>,3|H<1>} +UOP N13 N[6](C[6a]C[6a]N[6a])(C[6]C[6]HH)(C[6]C[6]H){1|C<3>,1|N<2>,1|N<3>,4|H<1>} +UOP N15 N[6a](C[6a]C[6a]N[6])(N[6a]C[6a]){1|C<2>,1|C<4>,1|H<1>,2|C<3>} +UOP N16 N[6a](C[6a]C[6a]C)(N[6a]C[6a]){1|C<3>,1|H<1>,1|N<3>} +UOP N19 N(CC[6a]) +UOP O24 O(CN[6]N) +UOP H1 H(CCHH) +UOP H2 H(CCHH) +UOP H3 H(CCHH) +UOP H4 H(CC[6a]CC) +UOP H5 H(CCHH) +UOP H6 H(CCHH) +UOP H7 H(CCHH) +UOP H8 H(C[6a]C[6a]2) +UOP H9 H(C[6a]C[6a]2) +UOP H10 H(C[6]C[6]N[6]) +UOP H11 H(C[6]C[6]N[6]) +UOP H12 H(C[6a]C[6a]2) +UOP H13 H(C[6a]C[6a]2) +UOP H14 H(C[6]C[6]N[6]H) +UOP H15 H(C[6]C[6]N[6]H) +UOP H16 H(C[6]C[6]N[6]H) +UOP H17 H(C[6]C[6]N[6]H) +UOP H18 H(C[6a]C[6a]2) +UOP H19 H(C[6a]C[6a]2) +UOP H20 H(NC[6a]C) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -UOP C18 N19 TRIPLE n 1.149 0.0200 1.149 0.0200 -UOP C17 C18 SINGLE n 1.449 0.0100 1.449 0.0100 -UOP C17 C20 DOUBLE y 1.386 0.0100 1.386 0.0100 -UOP C17 N16 SINGLE y 1.335 0.0167 1.335 0.0167 -UOP C20 C21 SINGLE y 1.385 0.0105 1.385 0.0105 -UOP N15 N16 DOUBLE y 1.350 0.0200 1.350 0.0200 -UOP C14 C21 DOUBLE y 1.393 0.0127 1.393 0.0127 -UOP C14 N15 SINGLE y 1.329 0.0139 1.329 0.0139 -UOP C14 N13 SINGLE n 1.432 0.0200 1.432 0.0200 +UOP C18 N19 TRIPLE n 1.143 0.0100 1.143 0.0100 +UOP C17 C18 SINGLE n 1.453 0.0100 1.453 0.0100 +UOP C17 C20 DOUBLE y 1.391 0.0111 1.391 0.0111 +UOP C17 N16 SINGLE y 1.332 0.0100 1.332 0.0100 +UOP C20 C21 SINGLE y 1.382 0.0100 1.382 0.0100 +UOP N15 N16 DOUBLE y 1.335 0.0161 1.335 0.0161 +UOP C14 C21 DOUBLE y 1.390 0.0140 1.390 0.0140 +UOP C14 N15 SINGLE y 1.337 0.0100 1.337 0.0100 +UOP C14 N13 SINGLE n 1.429 0.0200 1.429 0.0200 UOP C22 N13 SINGLE n 1.478 0.0100 1.478 0.0100 -UOP C12 N13 SINGLE n 1.348 0.0200 1.348 0.0200 -UOP C22 C23 SINGLE n 1.513 0.0114 1.513 0.0114 -UOP C11 C12 DOUBLE n 1.358 0.0200 1.358 0.0200 -UOP C23 N10 SINGLE n 1.482 0.0155 1.482 0.0155 -UOP C11 N10 SINGLE n 1.412 0.0200 1.412 0.0200 -UOP C09 N10 SINGLE n 1.384 0.0200 1.384 0.0200 -UOP C09 N08 SINGLE n 1.351 0.0200 1.351 0.0200 -UOP C09 O24 DOUBLE n 1.231 0.0162 1.231 0.0162 -UOP C07 N08 SINGLE n 1.412 0.0100 1.412 0.0100 -UOP C06 C07 DOUBLE y 1.386 0.0100 1.386 0.0100 -UOP C07 C25 SINGLE y 1.386 0.0100 1.386 0.0100 -UOP C05 C06 SINGLE y 1.383 0.0100 1.383 0.0100 -UOP C25 C26 DOUBLE y 1.383 0.0100 1.383 0.0100 -UOP C04 C05 DOUBLE y 1.390 0.0100 1.390 0.0100 -UOP C04 C26 SINGLE y 1.390 0.0100 1.390 0.0100 -UOP C02 C04 SINGLE n 1.520 0.0100 1.520 0.0100 -UOP C01 C02 SINGLE n 1.527 0.0115 1.527 0.0115 -UOP C02 C03 SINGLE n 1.527 0.0115 1.527 0.0115 -UOP C01 H1 SINGLE n 1.089 0.0100 0.973 0.0141 -UOP C01 H2 SINGLE n 1.089 0.0100 0.973 0.0141 -UOP C01 H3 SINGLE n 1.089 0.0100 0.973 0.0141 -UOP C02 H4 SINGLE n 1.089 0.0100 0.994 0.0142 -UOP C03 H5 SINGLE n 1.089 0.0100 0.973 0.0141 -UOP C03 H6 SINGLE n 1.089 0.0100 0.973 0.0141 -UOP C03 H7 SINGLE n 1.089 0.0100 0.973 0.0141 -UOP C05 H8 SINGLE n 1.082 0.0130 0.943 0.0173 -UOP C06 H9 SINGLE n 1.082 0.0130 0.942 0.0183 -UOP C11 H10 SINGLE n 1.082 0.0130 0.940 0.0112 -UOP C12 H11 SINGLE n 1.082 0.0130 0.941 0.0198 -UOP C20 H12 SINGLE n 1.082 0.0130 0.946 0.0200 -UOP C21 H13 SINGLE n 1.082 0.0130 0.945 0.0127 -UOP C22 H14 SINGLE n 1.089 0.0100 0.984 0.0108 -UOP C22 H15 SINGLE n 1.089 0.0100 0.984 0.0108 -UOP C23 H16 SINGLE n 1.089 0.0100 0.984 0.0105 -UOP C23 H17 SINGLE n 1.089 0.0100 0.984 0.0105 -UOP C25 H18 SINGLE n 1.082 0.0130 0.942 0.0183 -UOP C26 H19 SINGLE n 1.082 0.0130 0.943 0.0173 -UOP N08 H20 SINGLE n 1.016 0.0100 0.859 0.0123 +UOP C12 N13 SINGLE n 1.323 0.0183 1.323 0.0183 +UOP C22 C23 SINGLE n 1.513 0.0100 1.513 0.0100 +UOP C11 C12 DOUBLE n 1.336 0.0200 1.336 0.0200 +UOP C23 N10 SINGLE n 1.477 0.0100 1.477 0.0100 +UOP C11 N10 SINGLE n 1.357 0.0200 1.357 0.0200 +UOP C09 N10 SINGLE n 1.393 0.0200 1.393 0.0200 +UOP C09 N08 SINGLE n 1.359 0.0151 1.359 0.0151 +UOP C09 O24 DOUBLE n 1.230 0.0152 1.230 0.0152 +UOP C07 N08 SINGLE n 1.413 0.0100 1.413 0.0100 +UOP C06 C07 DOUBLE y 1.387 0.0100 1.387 0.0100 +UOP C07 C25 SINGLE y 1.387 0.0100 1.387 0.0100 +UOP C05 C06 SINGLE y 1.384 0.0100 1.384 0.0100 +UOP C25 C26 DOUBLE y 1.384 0.0100 1.384 0.0100 +UOP C04 C05 DOUBLE y 1.387 0.0120 1.387 0.0120 +UOP C04 C26 SINGLE y 1.387 0.0120 1.387 0.0120 +UOP C02 C04 SINGLE n 1.523 0.0118 1.523 0.0118 +UOP C01 C02 SINGLE n 1.526 0.0144 1.526 0.0144 +UOP C02 C03 SINGLE n 1.526 0.0144 1.526 0.0144 +UOP C01 H1 SINGLE n 1.092 0.0100 0.972 0.0148 +UOP C01 H2 SINGLE n 1.092 0.0100 0.972 0.0148 +UOP C01 H3 SINGLE n 1.092 0.0100 0.972 0.0148 +UOP C02 H4 SINGLE n 1.092 0.0100 0.993 0.0145 +UOP C03 H5 SINGLE n 1.092 0.0100 0.972 0.0148 +UOP C03 H6 SINGLE n 1.092 0.0100 0.972 0.0148 +UOP C03 H7 SINGLE n 1.092 0.0100 0.972 0.0148 +UOP C05 H8 SINGLE n 1.085 0.0150 0.944 0.0143 +UOP C06 H9 SINGLE n 1.085 0.0150 0.942 0.0183 +UOP C11 H10 SINGLE n 1.085 0.0150 0.944 0.0100 +UOP C12 H11 SINGLE n 1.085 0.0150 0.945 0.0148 +UOP C20 H12 SINGLE n 1.085 0.0150 0.943 0.0186 +UOP C21 H13 SINGLE n 1.085 0.0150 0.944 0.0200 +UOP C22 H14 SINGLE n 1.092 0.0100 0.990 0.0140 +UOP C22 H15 SINGLE n 1.092 0.0100 0.990 0.0140 +UOP C23 H16 SINGLE n 1.092 0.0100 0.973 0.0180 +UOP C23 H17 SINGLE n 1.092 0.0100 0.973 0.0180 +UOP C25 H18 SINGLE n 1.085 0.0150 0.942 0.0183 +UOP C26 H19 SINGLE n 1.085 0.0150 0.944 0.0143 +UOP N08 H20 SINGLE n 1.013 0.0120 0.865 0.0200 loop_ _chem_comp_angle.comp_id @@ -132,87 +184,87 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -UOP C02 C01 H1 109.530 1.50 -UOP C02 C01 H2 109.530 1.50 -UOP C02 C01 H3 109.530 1.50 -UOP H1 C01 H2 109.411 1.50 -UOP H1 C01 H3 109.411 1.50 -UOP H2 C01 H3 109.411 1.50 -UOP C04 C02 C01 111.943 1.70 -UOP C04 C02 C03 111.943 1.70 -UOP C04 C02 H4 107.079 2.04 -UOP C01 C02 C03 110.194 1.50 -UOP C01 C02 H4 107.649 1.50 -UOP C03 C02 H4 107.649 1.50 -UOP C02 C03 H5 109.530 1.50 -UOP C02 C03 H6 109.530 1.50 -UOP C02 C03 H7 109.530 1.50 -UOP H5 C03 H6 109.411 1.50 -UOP H5 C03 H7 109.411 1.50 -UOP H6 C03 H7 109.411 1.50 -UOP C05 C04 C26 117.726 1.50 -UOP C05 C04 C02 121.137 1.50 -UOP C26 C04 C02 121.137 1.50 -UOP C06 C05 C04 121.757 1.50 -UOP C06 C05 H8 119.084 1.50 -UOP C04 C05 H8 119.158 1.50 -UOP C07 C06 C05 119.818 1.50 -UOP C07 C06 H9 119.991 1.50 -UOP C05 C06 H9 120.192 1.50 -UOP N08 C07 C06 120.438 2.57 -UOP N08 C07 C25 120.438 2.57 -UOP C06 C07 C25 119.124 1.50 -UOP N10 C09 N08 117.747 3.00 -UOP N10 C09 O24 120.075 1.50 -UOP N08 C09 O24 122.179 1.50 -UOP C12 C11 N10 121.682 1.50 -UOP C12 C11 H10 120.236 1.50 -UOP N10 C11 H10 118.081 2.04 -UOP N13 C12 C11 120.648 1.66 -UOP N13 C12 H11 118.369 1.50 -UOP C11 C12 H11 120.983 1.50 -UOP C21 C14 N15 121.501 1.50 -UOP C21 C14 N13 120.566 1.50 -UOP N15 C14 N13 117.933 1.50 -UOP C18 C17 C20 121.067 1.50 -UOP C18 C17 N16 117.184 1.50 -UOP C20 C17 N16 121.749 1.50 -UOP N19 C18 C17 177.968 1.50 -UOP C17 C20 C21 119.081 1.50 -UOP C17 C20 H12 120.838 1.50 -UOP C21 C20 H12 120.081 1.50 -UOP C20 C21 C14 118.770 1.50 -UOP C20 C21 H13 120.014 1.50 -UOP C14 C21 H13 121.216 1.50 -UOP N13 C22 C23 110.160 1.50 -UOP N13 C22 H14 109.367 1.50 -UOP N13 C22 H15 109.367 1.50 -UOP C23 C22 H14 109.514 1.50 -UOP C23 C22 H15 109.514 1.50 -UOP H14 C22 H15 108.196 1.50 -UOP C22 C23 N10 110.160 1.50 -UOP C22 C23 H16 109.482 1.50 -UOP C22 C23 H17 109.482 1.50 -UOP N10 C23 H16 108.940 1.50 -UOP N10 C23 H17 108.940 1.50 -UOP H16 C23 H17 108.187 1.50 -UOP C07 C25 C26 119.818 1.50 -UOP C07 C25 H18 119.991 1.50 -UOP C26 C25 H18 120.192 1.50 -UOP C25 C26 C04 121.757 1.50 -UOP C25 C26 H19 119.084 1.50 -UOP C04 C26 H19 119.158 1.50 -UOP C09 N08 C07 124.416 2.01 -UOP C09 N08 H20 118.396 1.50 -UOP C07 N08 H20 117.189 1.50 -UOP C23 N10 C11 120.257 2.69 -UOP C23 N10 C09 119.211 3.00 -UOP C11 N10 C09 120.532 2.86 -UOP C14 N13 C22 120.275 3.00 -UOP C14 N13 C12 119.121 2.09 -UOP C22 N13 C12 120.604 1.50 -UOP N16 N15 C14 119.778 1.50 -UOP C17 N16 N15 119.122 1.50 +UOP C02 C01 H1 109.530 1.50 +UOP C02 C01 H2 109.530 1.50 +UOP C02 C01 H3 109.530 1.50 +UOP H1 C01 H2 109.394 1.50 +UOP H1 C01 H3 109.394 1.50 +UOP H2 C01 H3 109.394 1.50 +UOP C04 C02 C01 111.981 3.00 +UOP C04 C02 C03 111.981 3.00 +UOP C04 C02 H4 106.823 3.00 +UOP C01 C02 C03 110.205 1.68 +UOP C01 C02 H4 107.636 1.50 +UOP C03 C02 H4 107.636 1.50 +UOP C02 C03 H5 109.530 1.50 +UOP C02 C03 H6 109.530 1.50 +UOP C02 C03 H7 109.530 1.50 +UOP H5 C03 H6 109.394 1.50 +UOP H5 C03 H7 109.394 1.50 +UOP H6 C03 H7 109.394 1.50 +UOP C05 C04 C26 117.889 1.50 +UOP C05 C04 C02 121.056 1.83 +UOP C26 C04 C02 121.056 1.83 +UOP C06 C05 C04 121.531 1.50 +UOP C06 C05 H8 119.182 1.50 +UOP C04 C05 H8 119.287 1.50 +UOP C07 C06 C05 119.943 1.50 +UOP C07 C06 H9 119.917 1.50 +UOP C05 C06 H9 120.140 1.50 +UOP N08 C07 C06 120.419 3.00 +UOP N08 C07 C25 120.419 3.00 +UOP C06 C07 C25 119.163 1.50 +UOP N10 C09 N08 116.780 3.00 +UOP N10 C09 O24 120.597 1.50 +UOP N08 C09 O24 122.624 1.50 +UOP C12 C11 N10 121.949 2.21 +UOP C12 C11 H10 119.613 1.50 +UOP N10 C11 H10 118.438 3.00 +UOP N13 C12 C11 121.821 3.00 +UOP N13 C12 H11 118.695 1.50 +UOP C11 C12 H11 119.485 1.50 +UOP C21 C14 N15 121.641 1.50 +UOP C21 C14 N13 120.732 2.38 +UOP N15 C14 N13 117.628 1.75 +UOP C18 C17 C20 120.774 1.50 +UOP C18 C17 N16 117.517 2.55 +UOP C20 C17 N16 121.708 1.50 +UOP N19 C18 C17 180.000 3.00 +UOP C17 C20 C21 118.654 1.50 +UOP C17 C20 H12 121.060 1.50 +UOP C21 C20 H12 120.285 1.50 +UOP C20 C21 C14 118.548 1.50 +UOP C20 C21 H13 120.148 1.50 +UOP C14 C21 H13 121.305 1.50 +UOP N13 C22 C23 110.123 2.57 +UOP N13 C22 H14 109.432 1.50 +UOP N13 C22 H15 109.432 1.50 +UOP C23 C22 H14 109.538 1.50 +UOP C23 C22 H15 109.538 1.50 +UOP H14 C22 H15 108.159 1.50 +UOP C22 C23 N10 110.123 2.57 +UOP C22 C23 H16 109.480 1.50 +UOP C22 C23 H17 109.480 1.50 +UOP N10 C23 H16 109.149 1.50 +UOP N10 C23 H17 109.149 1.50 +UOP H16 C23 H17 108.210 1.50 +UOP C07 C25 C26 119.943 1.50 +UOP C07 C25 H18 119.917 1.50 +UOP C26 C25 H18 120.140 1.50 +UOP C25 C26 C04 121.531 1.50 +UOP C25 C26 H19 119.182 1.50 +UOP C04 C26 H19 119.287 1.50 +UOP C09 N08 C07 124.627 2.14 +UOP C09 N08 H20 118.543 3.00 +UOP C07 N08 H20 116.830 2.61 +UOP C23 N10 C11 118.311 3.00 +UOP C23 N10 C09 119.655 3.00 +UOP C11 N10 C09 122.034 3.00 +UOP C14 N13 C22 118.828 3.00 +UOP C14 N13 C12 119.611 3.00 +UOP C22 N13 C12 121.561 3.00 +UOP N16 N15 C14 119.767 1.50 +UOP C17 N16 N15 119.682 1.50 loop_ _chem_comp_tor.comp_id @@ -224,32 +276,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -UOP sp3_sp3_11 H1 C01 C02 C03 -60.000 10.0 3 -UOP const_21 N15 C14 C21 C20 0.000 10.0 2 -UOP sp2_sp2_9 C21 C14 N13 C22 180.000 5.0 2 -UOP const_36 C21 C14 N15 N16 0.000 10.0 2 -UOP other_tor_1 N19 C18 C17 C20 90.000 10.0 1 -UOP const_31 C18 C17 C20 C21 180.000 10.0 2 -UOP const_34 C18 C17 N16 N15 180.000 10.0 2 -UOP const_25 C17 C20 C21 C14 0.000 10.0 2 -UOP sp3_sp3_1 N13 C22 C23 N10 -60.000 10.0 3 -UOP sp2_sp3_4 C14 N13 C22 C23 180.000 10.0 6 -UOP sp2_sp3_10 C09 N10 C23 C22 180.000 10.0 6 -UOP const_17 C07 C25 C26 C04 0.000 10.0 2 -UOP sp3_sp3_19 C01 C02 C03 H5 180.000 10.0 3 -UOP sp2_sp3_14 C05 C04 C02 C01 -90.000 10.0 6 -UOP const_35 C14 N15 N16 C17 0.000 10.0 2 -UOP const_40 C02 C04 C26 C25 180.000 10.0 2 -UOP const_sp2_sp2_3 C02 C04 C05 C06 180.000 5.0 2 -UOP const_sp2_sp2_5 C04 C05 C06 C07 0.000 5.0 2 -UOP const_10 C05 C06 C07 N08 180.000 10.0 2 -UOP const_15 N08 C07 C25 C26 180.000 10.0 2 -UOP sp2_sp2_25 C06 C07 N08 C09 180.000 5.0 2 -UOP sp2_sp2_23 O24 C09 N08 C07 0.000 5.0 2 -UOP sp2_sp2_17 N08 C09 N10 C23 180.000 5.0 2 -UOP sp2_sp2_14 C12 C11 N10 C09 180.000 5.0 2 -UOP sp2_sp2_1 N10 C11 C12 N13 0.000 5.0 2 -UOP sp2_sp2_6 C11 C12 N13 C14 180.000 5.0 2 +UOP sp3_sp3_1 H1 C01 C02 C03 -60.000 10.0 3 +UOP const_0 N15 C14 C21 C20 0.000 0.0 1 +UOP sp2_sp2_1 C21 C14 N13 C22 180.000 5.0 2 +UOP const_1 C21 C14 N15 N16 0.000 0.0 1 +UOP const_2 C18 C17 C20 C21 180.000 0.0 1 +UOP const_3 C18 C17 N16 N15 180.000 0.0 1 +UOP const_4 C17 C20 C21 C14 0.000 0.0 1 +UOP sp3_sp3_2 N13 C22 C23 N10 -60.000 10.0 3 +UOP sp2_sp3_1 C14 N13 C22 C23 180.000 20.0 6 +UOP sp2_sp3_2 C09 N10 C23 C22 180.000 20.0 6 +UOP const_5 C07 C25 C26 C04 0.000 0.0 1 +UOP sp3_sp3_3 C01 C02 C03 H5 180.000 10.0 3 +UOP sp2_sp3_3 C05 C04 C02 C01 -90.000 20.0 6 +UOP const_6 C14 N15 N16 C17 0.000 0.0 1 +UOP const_7 C02 C04 C26 C25 180.000 0.0 1 +UOP const_8 C02 C04 C05 C06 180.000 0.0 1 +UOP const_9 C04 C05 C06 C07 0.000 0.0 1 +UOP const_10 C05 C06 C07 N08 180.000 0.0 1 +UOP const_11 N08 C07 C25 C26 180.000 0.0 1 +UOP sp2_sp2_2 C06 C07 N08 C09 180.000 5.0 2 +UOP sp2_sp2_3 O24 C09 N08 C07 0.000 5.0 2 +UOP sp2_sp2_4 N08 C09 N10 C23 180.000 5.0 2 +UOP sp2_sp2_5 C12 C11 N10 C09 180.000 5.0 1 +UOP sp2_sp2_6 N10 C11 C12 N13 0.000 5.0 1 +UOP sp2_sp2_7 C11 C12 N13 C14 180.000 5.0 1 loop_ _chem_comp_chir.comp_id @@ -285,8 +336,8 @@ UOP plan-2 C25 0.020 UOP plan-2 C26 0.020 UOP plan-2 H18 0.020 UOP plan-2 H19 0.020 -UOP plan-2 H8 0.020 -UOP plan-2 H9 0.020 +UOP plan-2 H8 0.020 +UOP plan-2 H9 0.020 UOP plan-2 N08 0.020 UOP plan-3 C09 0.020 UOP plan-3 N08 0.020 @@ -313,26 +364,50 @@ UOP plan-8 C14 0.020 UOP plan-8 C22 0.020 UOP plan-8 N13 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +UOP ring-1 C14 YES +UOP ring-1 C17 YES +UOP ring-1 C20 YES +UOP ring-1 C21 YES +UOP ring-1 N15 YES +UOP ring-1 N16 YES +UOP ring-2 C11 NO +UOP ring-2 C12 NO +UOP ring-2 C22 NO +UOP ring-2 C23 NO +UOP ring-2 N10 NO +UOP ring-2 N13 NO +UOP ring-3 C04 YES +UOP ring-3 C05 YES +UOP ring-3 C06 YES +UOP ring-3 C07 YES +UOP ring-3 C25 YES +UOP ring-3 C26 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -UOP SMILES ACDLabs 12.01 CC(C)c1ccc(cc1)NC(=O)N3C=CN(c2ccc(nn2)C#N)CC3 -UOP InChI InChI 1.03 InChI=1S/C19H20N6O/c1-14(2)15-3-5-16(6-4-15)21-19(26)25-11-9-24(10-12-25)18-8-7-17(13-20)22-23-18/h3-9,11,14H,10,12H2,1-2H3,(H,21,26) -UOP InChIKey InChI 1.03 UFOIVYYYFHTAEA-UHFFFAOYSA-N -UOP SMILES_CANONICAL CACTVS 3.385 CC(C)c1ccc(NC(=O)N2CCN(C=C2)c3ccc(nn3)C#N)cc1 -UOP SMILES CACTVS 3.385 CC(C)c1ccc(NC(=O)N2CCN(C=C2)c3ccc(nn3)C#N)cc1 -UOP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC(C)c1ccc(cc1)NC(=O)N2CCN(C=C2)c3ccc(nn3)C#N -UOP SMILES "OpenEye OEToolkits" 2.0.7 CC(C)c1ccc(cc1)NC(=O)N2CCN(C=C2)c3ccc(nn3)C#N +UOP SMILES ACDLabs 12.01 "CC(C)c1ccc(cc1)NC(=O)N3C=CN(c2ccc(nn2)C#N)CC3" +UOP InChI InChI 1.03 "InChI=1S/C19H20N6O/c1-14(2)15-3-5-16(6-4-15)21-19(26)25-11-9-24(10-12-25)18-8-7-17(13-20)22-23-18/h3-9,11,14H,10,12H2,1-2H3,(H,21,26)" +UOP InChIKey InChI 1.03 UFOIVYYYFHTAEA-UHFFFAOYSA-N +UOP SMILES_CANONICAL CACTVS 3.385 "CC(C)c1ccc(NC(=O)N2CCN(C=C2)c3ccc(nn3)C#N)cc1" +UOP SMILES CACTVS 3.385 "CC(C)c1ccc(NC(=O)N2CCN(C=C2)c3ccc(nn3)C#N)cc1" +UOP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)c1ccc(cc1)NC(=O)N2CCN(C=C2)c3ccc(nn3)C#N" +UOP SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)c1ccc(cc1)NC(=O)N2CCN(C=C2)c3ccc(nn3)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -UOP acedrg 243 "dictionary generator" -UOP acedrg_database 11 "data source" -UOP rdkit 2017.03.2 "Chemoinformatics tool" -UOP refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UOP acedrg 326 "dictionary generator" +UOP acedrg_database 12 "data source" +UOP rdkit 2023.03.3 "Chemoinformatics tool" +UOP servalcat 0.4.120 'optimization tool' diff --git a/u/UTB.cif b/u/UTB.cif index 69c5f4457..2588adf70 100644 --- a/u/UTB.cif +++ b/u/UTB.cif @@ -7,142 +7,202 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -UTB UTB 1-[(2~{R},4~{S},5~{R})-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-5-(2-pyren-1-ylethynyl)pyrimidine-2,4-dione NON-POLYMER 54 34 . +UTB UTB "1-[(2~{R},4~{S},5~{R})-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-5-(2-pyren-1-ylethynyl)pyrimidine-2,4-dione" NON-POLYMER 54 34 . data_comp_UTB loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -UTB C4 C CR6 0 -2.720 9.892 3.297 -UTB C5 C CR6 0 -1.363 9.608 3.678 -UTB C2 C CR6 0 -1.931 11.905 2.115 -UTB N1 N NR6 0 -0.630 11.592 2.506 -UTB "O5'" O OH1 0 -1.516 15.811 1.702 -UTB "C5'" C CH2 0 -0.113 16.039 1.706 -UTB "C4'" C CH1 0 0.665 14.750 1.567 -UTB "O4'" O O2 0 0.221 13.801 2.558 -UTB "C3'" C CH1 0 0.492 14.033 0.233 -UTB "C2'" C CH2 0 0.731 12.569 0.583 -UTB "O3'" O OH1 0 1.463 14.491 -0.704 -UTB "C1'" C CH1 0 0.497 12.485 2.094 -UTB C6 C CR16 0 -0.353 10.468 3.270 -UTB C7 C CSP 0 -1.051 8.450 4.469 -UTB O4 O O 0 -3.701 9.198 3.602 -UTB N3 N NR6 0 -2.904 11.027 2.539 -UTB O2 O O 0 -2.218 12.886 1.439 -UTB C11 C CSP 0 -0.784 7.474 5.105 -UTB C12 C CR6 0 -0.443 6.267 5.805 -UTB C13 C CR66 0 0.910 5.949 6.111 -UTB C14 C CR16 0 -1.470 5.397 6.186 -UTB C15 C CR16 0 -1.191 4.224 6.860 -UTB C16 C C 0 1.190 4.733 6.808 -UTB C17 C CR66 0 0.123 3.864 7.185 -UTB C18 C CR16 0 2.017 6.795 5.751 -UTB C19 C CR16 0 3.304 6.457 6.061 -UTB C20 C C 0 2.540 4.381 7.132 -UTB C21 C CR66 0 3.614 5.242 6.761 -UTB C22 C CR16 0 4.924 4.870 7.092 -UTB C23 C CR16 0 5.180 3.691 7.767 -UTB C24 C CR66 0 2.816 3.167 7.828 -UTB C25 C CR16 0 4.147 2.849 8.132 -UTB C26 C CR16 0 1.714 2.320 8.189 -UTB C27 C CR16 0 0.439 2.650 7.885 -UTB "HO5'" H H 0 -1.912 16.529 1.486 -UTB "H5'" H H 0 0.141 16.481 2.545 -UTB "H5''" H H 0 0.119 16.638 0.964 -UTB "H4'" H H 0 1.624 14.935 1.713 -UTB "H3'" H H 0 -0.420 14.165 -0.120 -UTB "H2''" H H 0 1.649 12.299 0.359 -UTB "H2'" H H 0 0.109 11.985 0.098 -UTB H1 H H 0 1.282 15.292 -0.920 -UTB "H1'" H H 0 1.336 12.168 2.527 -UTB H6 H H 0 0.534 10.297 3.509 -UTB H3 H H 0 -3.737 11.224 2.291 -UTB H19 H H 0 -2.365 5.612 5.981 -UTB H20 H H 0 -1.903 3.651 7.107 -UTB H12 H H 0 1.856 7.606 5.288 -UTB H13 H H 0 4.007 7.035 5.810 -UTB H14 H H 0 5.642 5.435 6.849 -UTB H15 H H 0 6.072 3.459 7.981 -UTB H16 H H 0 4.339 2.047 8.593 -UTB H17 H H 0 1.886 1.515 8.650 -UTB H18 H H 0 -0.261 2.070 8.138 +UTB C4 C1 C CR6 0 -1.442 -1.897 0.257 +UTB C5 C2 C CR6 0 -1.268 -0.520 0.132 +UTB C2 C3 C CR6 0 -3.881 -1.560 0.123 +UTB N1 N1 N NH0 0 -3.651 -0.194 0.003 +UTB "O5'" O1 O OH1 0 -9.455 0.164 0.708 +UTB "C5'" C4 C CH2 0 -8.120 -0.169 1.051 +UTB "C4'" C5 C CH1 0 -7.112 0.660 0.282 +UTB "O4'" O2 O O2 0 -5.798 0.437 0.836 +UTB "C3'" C6 C CH1 0 -6.963 0.352 -1.215 +UTB "C2'" C7 C CH2 0 -5.509 0.712 -1.507 +UTB "O3'" O3 O OH1 0 -7.833 1.165 -2.002 +UTB "C1'" C8 C CH1 0 -4.810 0.751 -0.140 +UTB C6 C9 C CR16 0 -2.381 0.305 0.005 +UTB C7 C10 C CSP 0 0.070 -0.004 0.138 +UTB O4 O4 O O 0 -0.530 -2.716 0.374 +UTB N3 N2 N NH1 0 -2.750 -2.331 0.244 +UTB O2 O5 O O 0 -4.991 -2.069 0.125 +UTB C11 C11 C CSP 0 1.188 0.427 0.143 +UTB C12 C12 C CR6 0 2.527 0.943 0.149 +UTB C13 C13 C CR66 0 3.644 0.074 0.249 +UTB C14 C14 C CR16 0 2.725 2.322 0.054 +UTB C15 C15 C CR16 0 3.994 2.855 0.056 +UTB C16 C16 C C 0 4.950 0.632 0.251 +UTB C17 C17 C CR66 0 5.124 2.038 0.153 +UTB C18 C18 C CR16 0 3.512 -1.348 0.350 +UTB C19 C19 C CR16 0 4.595 -2.153 0.444 +UTB C20 C20 C C 0 6.091 -0.216 0.351 +UTB C21 C21 C CR66 0 5.926 -1.623 0.449 +UTB C22 C22 C CR16 0 7.063 -2.432 0.546 +UTB C23 C23 C CR16 0 8.326 -1.878 0.546 +UTB C24 C24 C CR66 0 7.397 0.343 0.352 +UTB C25 C25 C CR16 0 8.499 -0.514 0.452 +UTB C26 C26 C CR16 0 7.530 1.764 0.252 +UTB C27 C27 C CR16 0 6.455 2.566 0.158 +UTB "HO5'" HO5' H H 0 -9.984 -0.320 1.158 +UTB "H5'" H5' H H 0 -7.968 -1.121 0.877 +UTB "H5''" H5'' H H 0 -7.988 -0.019 2.009 +UTB "H4'" H4' H H 0 -7.347 1.619 0.390 +UTB "H3'" H3' H H 0 -7.128 -0.609 -1.398 +UTB "H2''" H2'' H H 0 -5.449 1.575 -1.947 +UTB "H2'" H2' H H 0 -5.102 0.044 -2.081 +UTB H1 H1 H H 0 -8.623 0.877 -1.951 +UTB "H1'" H1' H H 0 -4.490 1.682 0.029 +UTB H6 H6 H H 0 -2.260 1.242 -0.080 +UTB H3 H3 H H 0 -2.888 -3.198 0.322 +UTB H19 H19 H H 0 1.982 2.894 -0.013 +UTB H20 H20 H H 0 4.103 3.788 -0.009 +UTB H12 H12 H H 0 2.654 -1.738 0.350 +UTB H13 H13 H H 0 4.473 -3.085 0.509 +UTB H14 H14 H H 0 6.964 -3.367 0.611 +UTB H15 H15 H H 0 9.080 -2.440 0.613 +UTB H16 H16 H H 0 9.370 -0.153 0.454 +UTB H17 H17 H H 0 8.391 2.146 0.252 +UTB H18 H18 H H 0 6.579 3.498 0.093 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +UTB C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +UTB C5 C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CC){1|C<3>,1|C<4>,1|H<1>} +UTB C2 C[6a](N[6a]C[6a]C[5])(N[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>} +UTB N1 N[6a](C[5]C[5]O[5]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<2>,1|C<3>,2|C<4>,3|H<1>} +UTB "O5'" O(CC[5]HH)(H) +UTB "C5'" C(C[5]C[5]O[5]H)(OH)(H)2 +UTB "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>} +UTB "O4'" O[5](C[5]N[6a]C[5]H)(C[5]C[5]CH){1|O<2>,2|C<3>,3|H<1>} +UTB "C3'" C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +UTB "C2'" C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(H)2{1|C<4>,1|H<1>,2|C<3>} +UTB "O3'" O(C[5]C[5]2H)(H) +UTB "C1'" C[5](N[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>} +UTB C6 C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|O<1>} +UTB C7 C(C[6a]C[6a]2)(CC[6a]) +UTB O4 O(C[6a]C[6a]N[6a]) +UTB N3 N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<2>,1|C<3>,1|C<4>} +UTB O2 O(C[6a]N[6a]2) +UTB C11 C(C[6a]C[6a,6a]C[6a])(CC[6a]) +UTB C12 C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(CC){2|H<1>,3|C<3>} +UTB C13 C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]C)(C[6a]C[6a]H){2|H<1>,4|C<3>} +UTB C14 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a,6a]H)(H){3|C<3>} +UTB C15 C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +UTB C16 C[3x6a](C[3x6a]C[6a,6a]2)(C[6a,6a]C[6a]2)2{1|C<2>,3|H<1>,5|C<3>} +UTB C17 C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>} +UTB C18 C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a,6a]H)(H){1|C<2>,4|C<3>} +UTB C19 C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,4|C<3>} +UTB C20 C[3x6a](C[3x6a]C[6a,6a]2)(C[6a,6a]C[6a]2)2{4|H<1>,5|C<3>} +UTB C21 C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>} +UTB C22 C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +UTB C23 C[6a](C[6a]C[6a,6a]H)2(H){3|C<3>} +UTB C24 C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>} +UTB C25 C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +UTB C26 C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,4|C<3>} +UTB C27 C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,4|C<3>} +UTB "HO5'" H(OC) +UTB "H5'" H(CC[5]HO) +UTB "H5''" H(CC[5]HO) +UTB "H4'" H(C[5]C[5]O[5]C) +UTB "H3'" H(C[5]C[5]2O) +UTB "H2''" H(C[5]C[5]2H) +UTB "H2'" H(C[5]C[5]2H) +UTB H1 H(OC[5]) +UTB "H1'" H(C[5]N[6a]C[5]O[5]) +UTB H6 H(C[6a]C[6a]N[6a]) +UTB H3 H(N[6a]C[6a]2) +UTB H19 H(C[6a]C[6a]2) +UTB H20 H(C[6a]C[6a,6a]C[6a]) +UTB H12 H(C[6a]C[6a,6a]C[6a]) +UTB H13 H(C[6a]C[6a,6a]C[6a]) +UTB H14 H(C[6a]C[6a,6a]C[6a]) +UTB H15 H(C[6a]C[6a]2) +UTB H16 H(C[6a]C[6a,6a]C[6a]) +UTB H17 H(C[6a]C[6a,6a]C[6a]) +UTB H18 H(C[6a]C[6a,6a]C[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -UTB "C3'" "O3'" SINGLE n 1.424 0.0100 1.424 0.0100 -UTB "C3'" "C2'" SINGLE n 1.522 0.0100 1.522 0.0100 -UTB "C4'" "C3'" SINGLE n 1.526 0.0115 1.526 0.0115 -UTB "C2'" "C1'" SINGLE n 1.523 0.0130 1.523 0.0130 -UTB "O5'" "C5'" SINGLE n 1.421 0.0131 1.421 0.0131 -UTB C2 O2 DOUBLE n 1.224 0.0111 1.224 0.0111 -UTB "C5'" "C4'" SINGLE n 1.511 0.0103 1.511 0.0103 -UTB "C4'" "O4'" SINGLE n 1.445 0.0100 1.445 0.0100 -UTB C2 N1 SINGLE y 1.381 0.0100 1.381 0.0100 -UTB C2 N3 SINGLE y 1.373 0.0100 1.373 0.0100 -UTB N1 "C1'" SINGLE n 1.476 0.0163 1.476 0.0163 -UTB "O4'" "C1'" SINGLE n 1.422 0.0100 1.422 0.0100 -UTB N1 C6 SINGLE y 1.378 0.0100 1.378 0.0100 -UTB C4 N3 SINGLE y 1.376 0.0151 1.376 0.0151 -UTB C5 C6 DOUBLE y 1.385 0.0118 1.385 0.0118 -UTB C4 O4 DOUBLE n 1.239 0.0100 1.239 0.0100 -UTB C4 C5 SINGLE y 1.439 0.0100 1.439 0.0100 -UTB C5 C7 SINGLE n 1.436 0.0100 1.436 0.0100 -UTB C7 C11 TRIPLE n 1.195 0.0100 1.195 0.0100 -UTB C11 C12 SINGLE n 1.435 0.0100 1.435 0.0100 -UTB C18 C19 SINGLE y 1.354 0.0200 1.354 0.0200 -UTB C13 C18 DOUBLE y 1.433 0.0100 1.433 0.0100 -UTB C12 C13 SINGLE y 1.416 0.0100 1.416 0.0100 -UTB C12 C14 DOUBLE y 1.394 0.0100 1.394 0.0100 -UTB C19 C21 DOUBLE y 1.433 0.0100 1.433 0.0100 -UTB C13 C16 SINGLE y 1.423 0.0100 1.423 0.0100 -UTB C14 C15 SINGLE y 1.377 0.0100 1.377 0.0100 -UTB C21 C22 SINGLE y 1.398 0.0100 1.398 0.0100 -UTB C20 C21 SINGLE y 1.420 0.0100 1.420 0.0100 -UTB C16 C20 DOUBLE y 1.425 0.0107 1.425 0.0107 -UTB C16 C17 SINGLE y 1.421 0.0100 1.421 0.0100 -UTB C22 C23 DOUBLE y 1.377 0.0119 1.377 0.0119 -UTB C15 C17 DOUBLE y 1.398 0.0100 1.398 0.0100 -UTB C20 C24 SINGLE y 1.420 0.0100 1.420 0.0100 -UTB C17 C27 SINGLE y 1.433 0.0100 1.433 0.0100 -UTB C23 C25 SINGLE y 1.377 0.0119 1.377 0.0119 -UTB C24 C25 DOUBLE y 1.398 0.0100 1.398 0.0100 -UTB C24 C26 SINGLE y 1.433 0.0100 1.433 0.0100 -UTB C26 C27 DOUBLE y 1.345 0.0144 1.345 0.0144 -UTB "O5'" "HO5'" SINGLE n 0.970 0.0120 0.848 0.0200 -UTB "C5'" "H5'" SINGLE n 1.089 0.0100 0.981 0.0200 -UTB "C5'" "H5''" SINGLE n 1.089 0.0100 0.981 0.0200 -UTB "C4'" "H4'" SINGLE n 1.089 0.0100 0.987 0.0170 -UTB "C3'" "H3'" SINGLE n 1.089 0.0100 0.988 0.0189 -UTB "C2'" "H2''" SINGLE n 1.089 0.0100 0.982 0.0200 -UTB "C2'" "H2'" SINGLE n 1.089 0.0100 0.982 0.0200 -UTB "O3'" H1 SINGLE n 0.970 0.0120 0.849 0.0200 -UTB "C1'" "H1'" SINGLE n 1.089 0.0100 0.996 0.0200 -UTB C6 H6 SINGLE n 1.082 0.0130 0.935 0.0116 -UTB N3 H3 SINGLE n 1.016 0.0100 0.889 0.0200 -UTB C14 H19 SINGLE n 1.082 0.0130 0.943 0.0105 -UTB C15 H20 SINGLE n 1.082 0.0130 0.947 0.0100 -UTB C18 H12 SINGLE n 1.082 0.0130 0.948 0.0100 -UTB C19 H13 SINGLE n 1.082 0.0130 0.944 0.0164 -UTB C22 H14 SINGLE n 1.082 0.0130 0.945 0.0159 -UTB C23 H15 SINGLE n 1.082 0.0130 0.946 0.0181 -UTB C25 H16 SINGLE n 1.082 0.0130 0.945 0.0159 -UTB C26 H17 SINGLE n 1.082 0.0130 0.944 0.0164 -UTB C27 H18 SINGLE n 1.082 0.0130 0.944 0.0164 +UTB "C3'" "O3'" SINGLE n 1.425 0.0128 1.425 0.0128 +UTB "C3'" "C2'" SINGLE n 1.523 0.0101 1.523 0.0101 +UTB "C4'" "C3'" SINGLE n 1.530 0.0119 1.530 0.0119 +UTB "C2'" "C1'" SINGLE n 1.532 0.0100 1.532 0.0100 +UTB "O5'" "C5'" SINGLE n 1.418 0.0110 1.418 0.0110 +UTB C2 O2 DOUBLE n 1.221 0.0100 1.221 0.0100 +UTB "C5'" "C4'" SINGLE n 1.511 0.0100 1.511 0.0100 +UTB "C4'" "O4'" SINGLE n 1.445 0.0100 1.445 0.0100 +UTB C2 N1 SINGLE y 1.381 0.0100 1.381 0.0100 +UTB C2 N3 SINGLE y 1.374 0.0100 1.374 0.0100 +UTB N1 "C1'" SINGLE n 1.478 0.0148 1.478 0.0148 +UTB "O4'" "C1'" SINGLE n 1.422 0.0100 1.422 0.0100 +UTB N1 C6 SINGLE y 1.360 0.0100 1.360 0.0100 +UTB C4 N3 SINGLE y 1.381 0.0100 1.381 0.0100 +UTB C5 C6 DOUBLE y 1.392 0.0151 1.392 0.0151 +UTB C4 O4 DOUBLE n 1.231 0.0101 1.231 0.0101 +UTB C4 C5 SINGLE y 1.400 0.0148 1.400 0.0148 +UTB C5 C7 SINGLE n 1.434 0.0124 1.434 0.0124 +UTB C7 C11 TRIPLE n 1.198 0.0100 1.198 0.0100 +UTB C11 C12 SINGLE n 1.435 0.0100 1.435 0.0100 +UTB C18 C19 SINGLE y 1.353 0.0200 1.353 0.0200 +UTB C13 C18 DOUBLE y 1.429 0.0100 1.429 0.0100 +UTB C12 C13 SINGLE y 1.415 0.0100 1.415 0.0100 +UTB C12 C14 DOUBLE y 1.395 0.0100 1.395 0.0100 +UTB C19 C21 DOUBLE y 1.432 0.0110 1.432 0.0110 +UTB C13 C16 SINGLE y 1.421 0.0100 1.421 0.0100 +UTB C14 C15 SINGLE y 1.376 0.0100 1.376 0.0100 +UTB C21 C22 SINGLE y 1.399 0.0114 1.399 0.0114 +UTB C20 C21 SINGLE y 1.421 0.0102 1.421 0.0102 +UTB C16 C20 DOUBLE y 1.425 0.0106 1.425 0.0106 +UTB C16 C17 SINGLE y 1.421 0.0100 1.421 0.0100 +UTB C22 C23 DOUBLE y 1.378 0.0134 1.378 0.0134 +UTB C15 C17 DOUBLE y 1.398 0.0111 1.398 0.0111 +UTB C20 C24 SINGLE y 1.421 0.0102 1.421 0.0102 +UTB C17 C27 SINGLE y 1.432 0.0110 1.432 0.0110 +UTB C23 C25 SINGLE y 1.378 0.0134 1.378 0.0134 +UTB C24 C25 DOUBLE y 1.399 0.0114 1.399 0.0114 +UTB C24 C26 SINGLE y 1.432 0.0110 1.432 0.0110 +UTB C26 C27 DOUBLE y 1.345 0.0164 1.345 0.0164 +UTB "O5'" "HO5'" SINGLE n 0.972 0.0180 0.846 0.0200 +UTB "C5'" "H5'" SINGLE n 1.092 0.0100 0.979 0.0200 +UTB "C5'" "H5''" SINGLE n 1.092 0.0100 0.979 0.0200 +UTB "C4'" "H4'" SINGLE n 1.092 0.0100 0.990 0.0200 +UTB "C3'" "H3'" SINGLE n 1.092 0.0100 0.991 0.0181 +UTB "C2'" "H2''" SINGLE n 1.092 0.0100 0.970 0.0100 +UTB "C2'" "H2'" SINGLE n 1.092 0.0100 0.970 0.0100 +UTB "O3'" H1 SINGLE n 0.972 0.0180 0.839 0.0200 +UTB "C1'" "H1'" SINGLE n 1.092 0.0100 0.996 0.0200 +UTB C6 H6 SINGLE n 1.085 0.0150 0.949 0.0200 +UTB N3 H3 SINGLE n 1.013 0.0120 0.881 0.0200 +UTB C14 H19 SINGLE n 1.085 0.0150 0.940 0.0140 +UTB C15 H20 SINGLE n 1.085 0.0150 0.942 0.0106 +UTB C18 H12 SINGLE n 1.085 0.0150 0.943 0.0131 +UTB C19 H13 SINGLE n 1.085 0.0150 0.942 0.0170 +UTB C22 H14 SINGLE n 1.085 0.0150 0.943 0.0145 +UTB C23 H15 SINGLE n 1.085 0.0150 0.943 0.0183 +UTB C25 H16 SINGLE n 1.085 0.0150 0.943 0.0145 +UTB C26 H17 SINGLE n 1.085 0.0150 0.942 0.0170 +UTB C27 H18 SINGLE n 1.085 0.0150 0.942 0.0170 loop_ _chem_comp_angle.comp_id @@ -151,107 +211,107 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -UTB N3 C4 O4 118.455 1.50 -UTB N3 C4 C5 117.790 2.25 -UTB O4 C4 C5 123.755 1.50 -UTB C6 C5 C4 119.860 1.50 -UTB C6 C5 C7 120.070 1.50 -UTB C4 C5 C7 120.070 1.50 -UTB O2 C2 N1 122.923 1.50 -UTB O2 C2 N3 122.392 1.50 -UTB N1 C2 N3 114.685 1.50 -UTB C2 N1 "C1'" 118.315 1.50 -UTB C2 N1 C6 121.143 1.50 -UTB "C1'" N1 C6 120.542 1.50 -UTB "C5'" "O5'" "HO5'" 109.007 3.00 -UTB "O5'" "C5'" "C4'" 111.279 1.98 -UTB "O5'" "C5'" "H5'" 109.280 1.50 -UTB "O5'" "C5'" "H5''" 109.280 1.50 -UTB "C4'" "C5'" "H5'" 109.326 2.00 -UTB "C4'" "C5'" "H5''" 109.326 2.00 -UTB "H5'" "C5'" "H5''" 108.248 2.26 -UTB "C3'" "C4'" "C5'" 114.759 1.50 -UTB "C3'" "C4'" "O4'" 105.770 1.50 -UTB "C3'" "C4'" "H4'" 109.069 1.50 -UTB "C5'" "C4'" "O4'" 109.573 1.50 -UTB "C5'" "C4'" "H4'" 109.037 1.87 -UTB "O4'" "C4'" "H4'" 108.698 1.50 -UTB "C4'" "O4'" "C1'" 109.692 1.50 -UTB "O3'" "C3'" "C2'" 110.636 2.59 -UTB "O3'" "C3'" "C4'" 110.527 2.37 -UTB "O3'" "C3'" "H3'" 110.713 1.50 -UTB "C2'" "C3'" "C4'" 102.800 1.50 -UTB "C2'" "C3'" "H3'" 110.862 1.50 -UTB "C4'" "C3'" "H3'" 110.775 1.50 -UTB "C3'" "C2'" "C1'" 102.834 1.50 -UTB "C3'" "C2'" "H2''" 111.310 1.50 -UTB "C3'" "C2'" "H2'" 111.310 1.50 -UTB "C1'" "C2'" "H2''" 111.187 1.50 -UTB "C1'" "C2'" "H2'" 111.187 1.50 -UTB "H2''" "C2'" "H2'" 108.952 1.50 -UTB "C3'" "O3'" H1 109.026 2.38 -UTB "C2'" "C1'" N1 114.268 1.50 -UTB "C2'" "C1'" "O4'" 106.308 1.50 -UTB "C2'" "C1'" "H1'" 109.741 1.50 -UTB N1 "C1'" "O4'" 107.584 1.50 -UTB N1 "C1'" "H1'" 109.342 1.50 -UTB "O4'" "C1'" "H1'" 109.550 1.50 -UTB N1 C6 C5 119.516 3.00 -UTB N1 C6 H6 119.319 1.56 -UTB C5 C6 H6 121.165 1.50 -UTB C5 C7 C11 180.000 3.00 -UTB C2 N3 C4 127.005 1.50 -UTB C2 N3 H3 115.634 1.79 -UTB C4 N3 H3 117.361 1.81 -UTB C7 C11 C12 177.069 1.50 -UTB C11 C12 C13 120.203 1.50 -UTB C11 C12 C14 119.814 1.50 -UTB C13 C12 C14 119.983 1.50 -UTB C18 C13 C12 121.796 1.50 -UTB C18 C13 C16 118.881 1.50 -UTB C12 C13 C16 119.323 1.50 -UTB C12 C14 C15 120.187 1.50 -UTB C12 C14 H19 120.026 1.50 -UTB C15 C14 H19 119.787 1.50 -UTB C14 C15 C17 121.079 1.50 -UTB C14 C15 H20 119.494 1.50 -UTB C17 C15 H20 119.426 1.50 -UTB C13 C16 C20 120.096 1.50 -UTB C13 C16 C17 120.364 1.50 -UTB C20 C16 C17 119.918 1.50 -UTB C16 C17 C15 119.064 1.50 -UTB C16 C17 C27 118.456 1.50 -UTB C15 C17 C27 122.480 1.50 -UTB C19 C18 C13 121.582 1.50 -UTB C19 C18 H12 119.300 1.50 -UTB C13 C18 H12 119.118 1.50 -UTB C18 C19 C21 121.439 1.50 -UTB C18 C19 H13 119.374 1.50 -UTB C21 C19 H13 119.187 1.50 -UTB C21 C20 C16 119.731 1.50 -UTB C21 C20 C24 119.755 1.50 -UTB C16 C20 C24 119.918 1.50 -UTB C19 C21 C22 122.784 1.50 -UTB C19 C21 C20 118.270 1.50 -UTB C22 C21 C20 118.946 1.50 -UTB C21 C22 C23 120.893 1.50 -UTB C21 C22 H14 119.460 1.50 -UTB C23 C22 H14 119.647 1.50 -UTB C22 C23 C25 120.571 1.50 -UTB C22 C23 H15 119.712 1.50 -UTB C25 C23 H15 119.712 1.50 -UTB C20 C24 C25 118.946 1.50 -UTB C20 C24 C26 118.456 1.50 -UTB C25 C24 C26 122.598 1.50 -UTB C23 C25 C24 120.893 1.50 -UTB C23 C25 H16 119.647 1.50 -UTB C24 C25 H16 119.460 1.50 -UTB C24 C26 C27 121.626 1.50 -UTB C24 C26 H17 119.093 1.50 -UTB C27 C26 H17 119.281 1.50 -UTB C17 C27 C26 121.626 1.50 -UTB C17 C27 H18 119.093 1.50 -UTB C26 C27 H18 119.281 1.50 +UTB N3 C4 O4 119.294 1.50 +UTB N3 C4 C5 116.040 1.50 +UTB O4 C4 C5 124.666 1.50 +UTB C6 C5 C4 119.880 1.78 +UTB C6 C5 C7 122.105 1.50 +UTB C4 C5 C7 118.015 1.50 +UTB O2 C2 N1 123.015 1.50 +UTB O2 C2 N3 122.367 1.50 +UTB N1 C2 N3 114.617 1.50 +UTB C2 N1 "C1'" 117.925 1.50 +UTB C2 N1 C6 121.289 1.50 +UTB "C1'" N1 C6 120.787 1.69 +UTB "C5'" "O5'" "HO5'" 109.004 3.00 +UTB "O5'" "C5'" "C4'" 111.425 3.00 +UTB "O5'" "C5'" "H5'" 109.289 1.50 +UTB "O5'" "C5'" "H5''" 109.289 1.50 +UTB "C4'" "C5'" "H5'" 109.295 2.17 +UTB "C4'" "C5'" "H5''" 109.295 2.17 +UTB "H5'" "C5'" "H5''" 108.243 3.00 +UTB "C3'" "C4'" "C5'" 114.734 2.52 +UTB "C3'" "C4'" "O4'" 105.546 1.50 +UTB "C3'" "C4'" "H4'" 109.033 1.50 +UTB "C5'" "C4'" "O4'" 109.544 1.50 +UTB "C5'" "C4'" "H4'" 108.980 1.50 +UTB "O4'" "C4'" "H4'" 108.778 1.50 +UTB "C4'" "O4'" "C1'" 109.881 1.50 +UTB "O3'" "C3'" "C2'" 110.452 3.00 +UTB "O3'" "C3'" "C4'" 110.611 3.00 +UTB "O3'" "C3'" "H3'" 110.786 1.88 +UTB "C2'" "C3'" "C4'" 102.581 1.50 +UTB "C2'" "C3'" "H3'" 110.938 1.50 +UTB "C4'" "C3'" "H3'" 110.734 1.65 +UTB "C3'" "C2'" "C1'" 102.658 2.13 +UTB "C3'" "C2'" "H2''" 111.287 1.86 +UTB "C3'" "C2'" "H2'" 111.287 1.86 +UTB "C1'" "C2'" "H2''" 111.181 1.50 +UTB "C1'" "C2'" "H2'" 111.181 1.50 +UTB "H2''" "C2'" "H2'" 109.095 1.50 +UTB "C3'" "O3'" H1 108.690 3.00 +UTB "C2'" "C1'" N1 114.169 1.50 +UTB "C2'" "C1'" "O4'" 106.263 1.50 +UTB "C2'" "C1'" "H1'" 109.883 1.50 +UTB N1 "C1'" "O4'" 107.769 1.50 +UTB N1 "C1'" "H1'" 109.124 1.71 +UTB "O4'" "C1'" "H1'" 109.467 1.50 +UTB N1 C6 C5 121.039 1.50 +UTB N1 C6 H6 118.907 1.83 +UTB C5 C6 H6 120.054 1.50 +UTB C5 C7 C11 180.000 3.00 +UTB C2 N3 C4 127.135 1.50 +UTB C2 N3 H3 115.603 3.00 +UTB C4 N3 H3 117.262 3.00 +UTB C7 C11 C12 180.000 3.00 +UTB C11 C12 C13 120.269 1.50 +UTB C11 C12 C14 119.963 1.50 +UTB C13 C12 C14 119.768 1.50 +UTB C18 C13 C12 121.762 1.50 +UTB C18 C13 C16 118.868 1.50 +UTB C12 C13 C16 119.370 1.50 +UTB C12 C14 C15 120.219 1.61 +UTB C12 C14 H19 119.965 1.50 +UTB C15 C14 H19 119.815 1.50 +UTB C14 C15 C17 121.058 1.50 +UTB C14 C15 H20 119.498 1.50 +UTB C17 C15 H20 119.444 1.50 +UTB C13 C16 C20 120.157 1.50 +UTB C13 C16 C17 120.462 1.50 +UTB C20 C16 C17 119.940 1.50 +UTB C16 C17 C15 119.122 1.50 +UTB C16 C17 C27 118.432 1.50 +UTB C15 C17 C27 122.445 1.50 +UTB C19 C18 C13 121.508 1.50 +UTB C19 C18 H12 119.317 1.50 +UTB C13 C18 H12 119.175 1.50 +UTB C18 C19 C21 121.450 1.50 +UTB C18 C19 H13 119.358 1.50 +UTB C21 C19 H13 119.192 1.50 +UTB C21 C20 C16 119.763 1.50 +UTB C21 C20 C24 119.786 1.50 +UTB C16 C20 C24 119.940 1.50 +UTB C19 C21 C22 122.804 1.50 +UTB C19 C21 C20 118.255 1.50 +UTB C22 C21 C20 118.941 1.50 +UTB C21 C22 C23 120.790 1.50 +UTB C21 C22 H14 119.533 1.50 +UTB C23 C22 H14 119.677 1.50 +UTB C22 C23 C25 120.752 1.50 +UTB C22 C23 H15 119.624 1.50 +UTB C25 C23 H15 119.624 1.50 +UTB C20 C24 C25 118.941 1.50 +UTB C20 C24 C26 118.432 1.50 +UTB C25 C24 C26 122.627 1.50 +UTB C23 C25 C24 120.790 1.50 +UTB C23 C25 H16 119.677 1.50 +UTB C24 C25 H16 119.533 1.50 +UTB C24 C26 C27 121.627 1.50 +UTB C24 C26 H17 119.104 1.50 +UTB C27 C26 H17 119.269 1.50 +UTB C17 C27 C26 121.627 1.50 +UTB C17 C27 H18 119.104 1.50 +UTB C26 C27 H18 119.269 1.50 loop_ _chem_comp_tor.comp_id @@ -263,43 +323,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -UTB const_96 O4 C4 C5 C7 0.000 10.0 2 -UTB const_75 O4 C4 N3 C2 180.000 10.0 2 -UTB other_tor_3 C12 C11 C7 C5 180.000 10.0 1 -UTB other_tor_4 C7 C11 C12 C13 90.000 10.0 1 -UTB const_sp2_sp2_4 C11 C12 C13 C18 0.000 5.0 2 -UTB const_99 C11 C12 C14 C15 180.000 10.0 2 -UTB const_sp2_sp2_5 C18 C13 C16 C20 0.000 5.0 2 -UTB const_23 C12 C13 C18 C19 180.000 10.0 2 -UTB const_91 C7 C5 C6 N1 180.000 10.0 2 -UTB other_tor_1 C11 C7 C5 C6 90.000 10.0 1 -UTB const_17 C12 C14 C15 C17 0.000 10.0 2 -UTB const_13 C14 C15 C17 C16 0.000 10.0 2 -UTB const_sp2_sp2_9 C13 C16 C17 C15 0.000 5.0 2 -UTB const_37 C13 C16 C20 C21 0.000 10.0 2 -UTB const_53 C16 C17 C27 C26 0.000 10.0 2 -UTB const_25 C13 C18 C19 C21 0.000 10.0 2 -UTB const_30 C18 C19 C21 C22 180.000 10.0 2 -UTB const_33 C16 C20 C21 C19 0.000 10.0 2 -UTB const_41 C21 C20 C24 C25 0.000 10.0 2 -UTB const_59 C19 C21 C22 C23 180.000 10.0 2 -UTB const_61 C21 C22 C23 C25 0.000 10.0 2 -UTB const_65 C22 C23 C25 C24 0.000 10.0 2 -UTB const_79 O2 C2 N3 C4 180.000 10.0 2 -UTB const_84 O2 C2 N1 "C1'" 0.000 10.0 2 -UTB const_69 C20 C24 C25 C23 0.000 10.0 2 -UTB const_45 C20 C24 C26 C27 0.000 10.0 2 -UTB const_49 C24 C26 C27 C17 0.000 10.0 2 -UTB sp2_sp3_1 C2 N1 "C1'" "C2'" 150.000 10.0 6 -UTB const_85 C5 C6 N1 C2 0.000 10.0 2 -UTB sp3_sp3_34 "C4'" "C5'" "O5'" "HO5'" 180.000 10.0 3 -UTB sp3_sp3_37 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 -UTB sp3_sp3_47 "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 -UTB sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 -UTB sp3_sp3_28 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 -UTB sp3_sp3_31 "C2'" "C3'" "O3'" H1 180.000 10.0 3 -UTB sp3_sp3_11 "C1'" "C2'" "C3'" "O3'" 60.000 10.0 3 -UTB sp3_sp3_22 N1 "C1'" "C2'" "C3'" -60.000 10.0 3 +UTB const_0 O4 C4 C5 C7 0.000 0.0 1 +UTB const_1 O4 C4 N3 C2 180.000 0.0 1 +UTB const_2 C11 C12 C13 C18 0.000 0.0 1 +UTB const_3 C11 C12 C14 C15 180.000 0.0 1 +UTB const_4 C18 C13 C16 C20 0.000 0.0 1 +UTB const_5 C12 C13 C18 C19 180.000 0.0 1 +UTB const_6 C7 C5 C6 N1 180.000 0.0 1 +UTB const_7 C12 C14 C15 C17 0.000 0.0 1 +UTB const_8 C14 C15 C17 C16 0.000 0.0 1 +UTB const_9 C13 C16 C17 C15 0.000 0.0 1 +UTB const_10 C13 C16 C20 C21 0.000 0.0 1 +UTB const_11 C16 C17 C27 C26 0.000 0.0 1 +UTB const_12 C13 C18 C19 C21 0.000 0.0 1 +UTB const_13 C18 C19 C21 C22 180.000 0.0 1 +UTB const_14 C16 C20 C21 C19 0.000 0.0 1 +UTB const_15 C21 C20 C24 C25 0.000 0.0 1 +UTB const_16 C19 C21 C22 C23 180.000 0.0 1 +UTB const_17 C21 C22 C23 C25 0.000 0.0 1 +UTB const_18 C22 C23 C25 C24 0.000 0.0 1 +UTB const_19 O2 C2 N3 C4 180.000 0.0 1 +UTB const_20 O2 C2 N1 "C1'" 0.000 0.0 1 +UTB const_21 C20 C24 C25 C23 0.000 0.0 1 +UTB const_22 C20 C24 C26 C27 0.000 0.0 1 +UTB const_23 C24 C26 C27 C17 0.000 0.0 1 +UTB sp2_sp3_1 C2 N1 "C1'" "C2'" 150.000 20.0 6 +UTB const_24 C5 C6 N1 C2 0.000 0.0 1 +UTB sp3_sp3_1 "C4'" "C5'" "O5'" "HO5'" 180.000 10.0 3 +UTB sp3_sp3_2 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +UTB sp3_sp3_3 "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 +UTB sp3_sp3_4 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +UTB sp3_sp3_5 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +UTB sp3_sp3_6 "C2'" "C3'" "O3'" H1 180.000 10.0 3 +UTB sp3_sp3_7 "C1'" "C2'" "C3'" "O3'" 60.000 10.0 3 +UTB sp3_sp3_8 N1 "C1'" "C2'" "C3'" -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -311,7 +368,7 @@ _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign UTB chir_1 "C4'" "O4'" "C3'" "C5'" negative UTB chir_2 "C3'" "O3'" "C4'" "C2'" positive -UTB chir_3 "C1'" "O4'" N1 "C2'" negative +UTB chir_3 "C1'" "O4'" N1 "C2'" negative loop_ _chem_comp_plane_atom.comp_id @@ -319,65 +376,106 @@ _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd UTB plan-1 "C1'" 0.020 -UTB plan-1 C2 0.020 -UTB plan-1 C4 0.020 -UTB plan-1 C5 0.020 -UTB plan-1 C6 0.020 -UTB plan-1 C7 0.020 -UTB plan-1 H3 0.020 -UTB plan-1 H6 0.020 -UTB plan-1 N1 0.020 -UTB plan-1 N3 0.020 -UTB plan-1 O2 0.020 -UTB plan-1 O4 0.020 -UTB plan-2 C11 0.020 -UTB plan-2 C12 0.020 -UTB plan-2 C13 0.020 -UTB plan-2 C14 0.020 -UTB plan-2 C15 0.020 -UTB plan-2 C16 0.020 -UTB plan-2 C17 0.020 -UTB plan-2 C18 0.020 -UTB plan-2 C20 0.020 -UTB plan-2 C27 0.020 -UTB plan-2 H19 0.020 -UTB plan-2 H20 0.020 -UTB plan-3 C12 0.020 -UTB plan-3 C13 0.020 -UTB plan-3 C16 0.020 -UTB plan-3 C17 0.020 -UTB plan-3 C18 0.020 -UTB plan-3 C19 0.020 -UTB plan-3 C20 0.020 -UTB plan-3 C21 0.020 -UTB plan-3 C22 0.020 -UTB plan-3 C24 0.020 -UTB plan-3 H12 0.020 -UTB plan-3 H13 0.020 -UTB plan-4 C13 0.020 -UTB plan-4 C15 0.020 -UTB plan-4 C16 0.020 -UTB plan-4 C17 0.020 -UTB plan-4 C20 0.020 -UTB plan-4 C21 0.020 -UTB plan-4 C24 0.020 -UTB plan-4 C25 0.020 -UTB plan-4 C26 0.020 -UTB plan-4 C27 0.020 -UTB plan-4 H17 0.020 -UTB plan-4 H18 0.020 -UTB plan-5 C16 0.020 -UTB plan-5 C19 0.020 -UTB plan-5 C20 0.020 -UTB plan-5 C21 0.020 -UTB plan-5 C22 0.020 -UTB plan-5 C23 0.020 -UTB plan-5 C24 0.020 -UTB plan-5 C25 0.020 -UTB plan-5 C26 0.020 -UTB plan-5 H14 0.020 -UTB plan-5 H15 0.020 -UTB plan-5 H16 0.020 +UTB plan-1 C2 0.020 +UTB plan-1 C4 0.020 +UTB plan-1 C5 0.020 +UTB plan-1 C6 0.020 +UTB plan-1 C7 0.020 +UTB plan-1 H3 0.020 +UTB plan-1 H6 0.020 +UTB plan-1 N1 0.020 +UTB plan-1 N3 0.020 +UTB plan-1 O2 0.020 +UTB plan-1 O4 0.020 +UTB plan-2 C11 0.020 +UTB plan-2 C12 0.020 +UTB plan-2 C13 0.020 +UTB plan-2 C14 0.020 +UTB plan-2 C15 0.020 +UTB plan-2 C16 0.020 +UTB plan-2 C17 0.020 +UTB plan-2 C18 0.020 +UTB plan-2 C20 0.020 +UTB plan-2 C27 0.020 +UTB plan-2 H19 0.020 +UTB plan-2 H20 0.020 +UTB plan-3 C12 0.020 +UTB plan-3 C13 0.020 +UTB plan-3 C16 0.020 +UTB plan-3 C17 0.020 +UTB plan-3 C18 0.020 +UTB plan-3 C19 0.020 +UTB plan-3 C20 0.020 +UTB plan-3 C21 0.020 +UTB plan-3 C22 0.020 +UTB plan-3 C24 0.020 +UTB plan-3 H12 0.020 +UTB plan-3 H13 0.020 +UTB plan-4 C13 0.020 +UTB plan-4 C15 0.020 +UTB plan-4 C16 0.020 +UTB plan-4 C17 0.020 +UTB plan-4 C20 0.020 +UTB plan-4 C21 0.020 +UTB plan-4 C24 0.020 +UTB plan-4 C25 0.020 +UTB plan-4 C26 0.020 +UTB plan-4 C27 0.020 +UTB plan-4 H17 0.020 +UTB plan-4 H18 0.020 +UTB plan-5 C16 0.020 +UTB plan-5 C19 0.020 +UTB plan-5 C20 0.020 +UTB plan-5 C21 0.020 +UTB plan-5 C22 0.020 +UTB plan-5 C23 0.020 +UTB plan-5 C24 0.020 +UTB plan-5 C25 0.020 +UTB plan-5 C26 0.020 +UTB plan-5 H14 0.020 +UTB plan-5 H15 0.020 +UTB plan-5 H16 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +UTB ring-1 C4 YES +UTB ring-1 C5 YES +UTB ring-1 C2 YES +UTB ring-1 N1 YES +UTB ring-1 C6 YES +UTB ring-1 N3 YES +UTB ring-2 C4' NO +UTB ring-2 O4' NO +UTB ring-2 C3' NO +UTB ring-2 C2' NO +UTB ring-2 C1' NO +UTB ring-3 C12 YES +UTB ring-3 C13 YES +UTB ring-3 C14 YES +UTB ring-3 C15 YES +UTB ring-3 C16 YES +UTB ring-3 C17 YES +UTB ring-4 C13 YES +UTB ring-4 C16 YES +UTB ring-4 C18 YES +UTB ring-4 C19 YES +UTB ring-4 C20 YES +UTB ring-4 C21 YES +UTB ring-5 C16 YES +UTB ring-5 C17 YES +UTB ring-5 C20 YES +UTB ring-5 C24 YES +UTB ring-5 C26 YES +UTB ring-5 C27 YES +UTB ring-6 C20 YES +UTB ring-6 C21 YES +UTB ring-6 C22 YES +UTB ring-6 C23 YES +UTB ring-6 C24 YES +UTB ring-6 C25 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -385,19 +483,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -UTB InChI InChI 1.03 InChI=1S/C27H20N2O5/c30-14-22-21(31)12-23(34-22)29-13-19(26(32)28-27(29)33)9-5-15-4-6-18-8-7-16-2-1-3-17-10-11-20(15)25(18)24(16)17/h1-4,6-8,10-11,13,21-23,30-31H,12,14H2,(H,28,32,33)/t21-,22+,23+/m0/s1 -UTB InChIKey InChI 1.03 SBUWMUFDYOCKMX-YTFSRNRJSA-N -UTB SMILES_CANONICAL CACTVS 3.385 OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C#Cc3ccc4ccc5cccc6ccc3c4c56)C(=O)NC2=O -UTB SMILES CACTVS 3.385 OC[CH]1O[CH](C[CH]1O)N2C=C(C#Cc3ccc4ccc5cccc6ccc3c4c56)C(=O)NC2=O -UTB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc2ccc3ccc(c4c3c2c(c1)cc4)C#CC5=CN(C(=O)NC5=O)[C@H]6C[C@@H]([C@H](O6)CO)O -UTB SMILES "OpenEye OEToolkits" 2.0.7 c1cc2ccc3ccc(c4c3c2c(c1)cc4)C#CC5=CN(C(=O)NC5=O)C6CC(C(O6)CO)O +UTB InChI InChI 1.03 "InChI=1S/C27H20N2O5/c30-14-22-21(31)12-23(34-22)29-13-19(26(32)28-27(29)33)9-5-15-4-6-18-8-7-16-2-1-3-17-10-11-20(15)25(18)24(16)17/h1-4,6-8,10-11,13,21-23,30-31H,12,14H2,(H,28,32,33)/t21-,22+,23+/m0/s1" +UTB InChIKey InChI 1.03 SBUWMUFDYOCKMX-YTFSRNRJSA-N +UTB SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C#Cc3ccc4ccc5cccc6ccc3c4c56)C(=O)NC2=O" +UTB SMILES CACTVS 3.385 "OC[CH]1O[CH](C[CH]1O)N2C=C(C#Cc3ccc4ccc5cccc6ccc3c4c56)C(=O)NC2=O" +UTB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2ccc3ccc(c4c3c2c(c1)cc4)C#CC5=CN(C(=O)NC5=O)[C@H]6C[C@@H]([C@H](O6)CO)O" +UTB SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2ccc3ccc(c4c3c2c(c1)cc4)C#CC5=CN(C(=O)NC5=O)C6CC(C(O6)CO)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -UTB acedrg 243 "dictionary generator" -UTB acedrg_database 11 "data source" -UTB rdkit 2017.03.2 "Chemoinformatics tool" -UTB refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UTB acedrg 326 "dictionary generator" +UTB acedrg_database 12 "data source" +UTB rdkit 2023.03.3 "Chemoinformatics tool" +UTB servalcat 0.4.120 'optimization tool' diff --git a/u/UTY.cif b/u/UTY.cif index f49c2e78b..ad2e9e335 100644 --- a/u/UTY.cif +++ b/u/UTY.cif @@ -7,167 +7,240 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -UTY UTY 3-[(6-{2-[(3R)-4-(hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl}-2,2-dimethyl-3-oxo-2,3-dihydro-1H-indol-1-yl)methyl]pyridine-2-carbonitrile NON-POLYMER 67 38 . +UTY UTY "3-[(6-{2-[(3R)-4-(hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl}-2,2-dimethyl-3-oxo-2,3-dihydro-1H-indol-1-yl)methyl]pyridine-2-carbonitrile" NON-POLYMER 67 38 . data_comp_UTY loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -UTY N1 N NR6 0 26.008 23.393 -8.770 -UTY N3 N NRD6 0 26.021 18.931 -7.368 -UTY C4 C CH2 0 26.238 22.667 -7.508 -UTY C5 C C 0 25.931 24.746 -8.853 -UTY C6 C CH2 0 25.601 25.557 -7.597 -UTY C7 C CR6 0 26.161 19.415 -8.621 -UTY C8 C CR16 0 25.204 17.560 -9.572 -UTY C10 C CR16 0 25.462 17.719 -7.241 -UTY C13 C CR16 0 24.373 13.402 -7.160 -UTY C15 C CR5 0 22.382 11.914 -7.883 -UTY C17 C CH3 0 19.886 12.201 -7.968 -UTY C20 C CR6 0 21.282 14.776 -11.476 -UTY C21 C CR16 0 22.055 13.897 -12.240 -UTY C22 C CR16 0 22.701 14.337 -13.382 -UTY C24 C CR6 0 21.199 16.113 -11.913 -UTY C26 C CR56 0 22.626 14.068 -8.707 -UTY N6 N NSP 0 19.833 17.882 -10.587 -UTY C25 C CSP 0 20.430 17.118 -11.204 -UTY N5 N NRD6 0 21.829 16.544 -13.029 -UTY C23 C CR16 0 22.560 15.664 -13.736 -UTY C19 C CH2 0 20.588 14.279 -10.225 -UTY N4 N NR5 0 21.458 13.550 -9.290 -UTY C16 C CT 0 21.176 12.181 -8.788 -UTY C18 C CH3 0 21.112 11.140 -9.908 -UTY O2 O O 0 22.602 10.872 -7.294 -UTY C14 C CR56 0 23.200 13.118 -7.860 -UTY C12 C CR16 0 24.955 14.653 -7.321 -UTY C27 C CR16 0 23.207 15.329 -8.864 -UTY C11 C CR6 0 24.393 15.623 -8.169 -UTY C9 C CR6 0 25.026 16.958 -8.326 -UTY N2 N NRD6 0 25.759 18.768 -9.735 -UTY N N NR6 0 26.707 20.648 -8.772 -UTY C2 C CH2 0 26.787 21.374 -10.039 -UTY C3 C CH2 0 27.180 21.493 -7.677 -UTY C1 C CH1 0 25.822 22.572 -9.994 -UTY C C CH3 0 24.373 22.136 -10.164 -UTY O O O 0 26.017 25.358 -9.921 -UTY O1 O OH1 0 25.141 26.847 -7.925 -UTY H1 H H 0 26.616 23.271 -6.840 -UTY H2 H H 0 25.381 22.342 -7.165 -UTY H3 H H 0 26.409 25.631 -7.031 -UTY H4 H H 0 24.904 25.087 -7.074 -UTY H5 H H 0 24.922 17.091 -10.345 -UTY H6 H H 0 25.362 17.362 -6.370 -UTY H7 H H 0 24.758 12.761 -6.594 -UTY H8 H H 0 19.828 13.033 -7.472 -UTY H9 H H 0 19.883 11.456 -7.347 -UTY H10 H H 0 19.123 12.127 -8.562 -UTY H11 H H 0 22.131 12.997 -11.970 -UTY H12 H H 0 23.221 13.749 -13.902 -UTY H13 H H 0 22.994 15.971 -14.510 -UTY H14 H H 0 19.849 13.692 -10.491 -UTY H15 H H 0 20.198 15.035 -9.744 -UTY H16 H H 0 20.689 11.523 -10.690 -UTY H17 H H 0 20.597 10.374 -9.609 -UTY H18 H H 0 22.010 10.851 -10.139 -UTY H19 H H 0 25.763 14.859 -6.845 -UTY H20 H H 0 22.824 15.974 -9.431 -UTY H21 H H 0 26.551 20.794 -10.797 -UTY H22 H H 0 27.704 21.702 -10.180 -UTY H23 H H 0 27.227 20.985 -6.836 -UTY H24 H H 0 28.084 21.825 -7.880 -UTY H25 H H 0 26.049 23.122 -10.772 -UTY H26 H H 0 23.825 22.541 -9.472 -UTY H27 H H 0 24.309 21.169 -10.098 -UTY H28 H H 0 24.051 22.420 -11.035 -UTY H29 H H 0 24.677 27.154 -7.285 +UTY N1 N1 N NH0 0 6.920 0.585 0.617 +UTY N3 N2 N N20 0 1.918 0.400 0.765 +UTY C4 C1 C CH2 0 6.368 0.107 -0.668 +UTY C5 C2 C C 0 8.243 0.858 0.870 +UTY C6 C3 C CH2 0 9.306 1.237 -0.170 +UTY C7 C4 C CR6 0 2.849 0.228 -0.191 +UTY C8 C5 C CR16 0 1.374 -0.887 -1.550 +UTY C10 C6 C CR16 0 0.702 -0.104 0.542 +UTY C13 C7 C CR16 0 -2.542 -2.914 -1.996 +UTY C15 C8 C CR5 0 -5.016 -2.796 -1.290 +UTY C17 C9 C CH3 0 -6.880 -1.200 -0.923 +UTY C20 C10 C CR6 0 -5.249 1.359 0.815 +UTY C21 C11 C CR16 0 -4.438 2.035 -0.080 +UTY C22 C12 C CR16 0 -4.792 3.281 -0.544 +UTY C24 C13 C CR6 0 -6.436 2.006 1.224 +UTY C26 C14 C CR56 0 -3.430 -1.394 -0.335 +UTY N6 N3 N NSP 0 -8.121 0.964 2.893 +UTY C25 C15 C CSP 0 -7.379 1.424 2.156 +UTY N5 N4 N N20 0 -6.784 3.227 0.771 +UTY C23 C16 C CR16 0 -5.963 3.833 -0.096 +UTY C19 C17 C CH2 0 -4.834 -0.016 1.314 +UTY N4 N5 N NH0 0 -4.667 -1.061 0.286 +UTY C16 C18 C CT 0 -5.742 -1.961 -0.231 +UTY C18 C19 C CH3 0 -6.264 -2.929 0.837 +UTY O2 O1 O O 0 -5.562 -3.640 -2.000 +UTY C14 C20 C CR56 0 -3.615 -2.414 -1.264 +UTY C12 C21 C CR16 0 -1.282 -2.376 -1.782 +UTY C27 C22 C CR16 0 -2.155 -0.868 -0.129 +UTY C11 C23 C CR6 0 -1.050 -1.331 -0.866 +UTY C9 C24 C CR6 0 0.324 -0.761 -0.634 +UTY N2 N6 N N20 0 2.599 -0.390 -1.360 +UTY N N7 N NH0 0 4.115 0.756 0.018 +UTY C2 C25 C CH2 0 4.593 1.314 1.299 +UTY C3 C26 C CH2 0 5.128 0.891 -1.038 +UTY C1 C27 C CH1 0 5.938 0.679 1.737 +UTY C C28 C CH3 0 5.734 -0.653 2.451 +UTY O O2 O O 0 8.698 0.880 2.012 +UTY O1 O3 O OH1 0 9.947 2.440 0.186 +UTY H1 H1 H H 0 6.137 -0.830 -0.587 +UTY H2 H2 H H 0 7.012 0.186 -1.384 +UTY H3 H3 H H 0 8.897 1.345 -1.064 +UTY H4 H4 H H 0 9.978 0.512 -0.230 +UTY H5 H5 H H 0 1.207 -1.316 -2.376 +UTY H6 H6 H H 0 0.058 0.012 1.225 +UTY H7 H7 H H 0 -2.669 -3.610 -2.627 +UTY H8 H8 H H 0 -7.469 -1.827 -1.375 +UTY H9 H9 H H 0 -6.507 -0.586 -1.576 +UTY H10 H10 H H 0 -7.388 -0.695 -0.266 +UTY H11 H11 H H 0 -3.638 1.633 -0.373 +UTY H12 H12 H H 0 -4.243 3.743 -1.155 +UTY H13 H13 H H 0 -6.207 4.688 -0.413 +UTY H14 H14 H H 0 -5.493 -0.330 1.964 +UTY H15 H15 H H 0 -3.988 0.078 1.798 +UTY H16 H16 H H 0 -6.759 -2.439 1.515 +UTY H17 H17 H H 0 -5.515 -3.383 1.257 +UTY H18 H18 H H 0 -6.846 -3.591 0.426 +UTY H19 H19 H H 0 -0.562 -2.721 -2.284 +UTY H20 H20 H H 0 -2.035 -0.170 0.488 +UTY H21 H21 H H 0 4.714 2.286 1.207 +UTY H22 H22 H H 0 3.922 1.171 2.003 +UTY H23 H23 H H 0 5.364 1.839 -1.156 +UTY H24 H24 H H 0 4.781 0.561 -1.895 +UTY H25 H25 H H 0 6.313 1.296 2.400 +UTY H26 H26 H H 0 6.599 -1.026 2.691 +UTY H27 H27 H H 0 5.268 -1.274 1.865 +UTY H28 H28 H H 0 5.209 -0.515 3.258 +UTY H29 H29 H H 0 10.521 2.637 -0.402 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +UTY N1 N[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO){1|N<3>,4|H<1>} +UTY N3 N[6a](C[6a]N[6a]N[6])(C[6a]C[6a]H){2|C<3>,2|C<4>} +UTY C4 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|H<1>,2|C<4>} +UTY C5 C(N[6]C[6]2)(CHHO)(O) +UTY C6 C(CN[6]O)(OH)(H)2 +UTY C7 C[6a](N[6a]C[6a])2(N[6]C[6]2){1|C<3>,2|C<4>,6|H<1>} +UTY C8 C[6a](C[6a]C[6a]2)(N[6a]C[6a])(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +UTY C10 C[6a](C[6a]C[6a]2)(N[6a]C[6a])(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +UTY C13 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>} +UTY C15 C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)(O){1|C<4>,1|H<1>,2|C<3>} +UTY C17 C(C[5]C[5]N[5]C)(H)3 +UTY C20 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(CN[5]HH){1|C<3>,1|H<1>} +UTY C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<2>} +UTY C22 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|C<4>} +UTY C24 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CN){1|C<3>,2|H<1>} +UTY C26 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(N[5]C[5]C){1|H<1>,1|O<1>,2|C<3>,2|C<4>} +UTY N6 N(CC[6a]) +UTY C25 C(C[6a]C[6a]N[6a])(N) +UTY N5 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>} +UTY C23 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<2>,1|C<3>,1|H<1>} +UTY C19 C(N[5]C[5,6a]C[5])(C[6a]C[6a]2)(H)2 +UTY N4 N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CC[6a]HH){1|H<1>,1|O<1>,2|C<3>} +UTY C16 C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CH3)2{2|C<3>} +UTY C18 C(C[5]C[5]N[5]C)(H)3 +UTY O2 O(C[5]C[5,6a]C[5]) +UTY C14 C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(C[5]C[5]O){1|C<3>,2|H<1>,3|C<4>} +UTY C12 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]2)(H){1|H<1>,4|C<3>} +UTY C27 C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]2)(H){1|H<1>,2|C<4>,4|C<3>} +UTY C11 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]2)(C[6a]C[6a]H){1|C<3>,1|N<3>,2|N<2>,3|H<1>} +UTY C9 C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)2{2|H<1>,3|C<3>} +UTY N2 N[6a](C[6a]N[6a]N[6])(C[6a]C[6a]H){2|C<3>,2|C<4>} +UTY N N[6](C[6a]N[6a]2)(C[6]C[6]HH)2{1|C<4>,1|N<3>,2|C<3>,3|H<1>} +UTY C2 C[6](N[6]C[6a]C[6])(C[6]N[6]CH)(H)2{1|C<3>,1|C<4>,2|H<1>,2|N<2>} +UTY C3 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>,2|N<2>} +UTY C1 C[6](C[6]N[6]HH)(N[6]C[6]C)(CH3)(H){1|C<3>,1|C<4>,2|H<1>} +UTY C C(C[6]C[6]N[6]H)(H)3 +UTY O O(CN[6]C) +UTY O1 O(CCHH)(H) +UTY H1 H(C[6]C[6]N[6]H) +UTY H2 H(C[6]C[6]N[6]H) +UTY H3 H(CCHO) +UTY H4 H(CCHO) +UTY H5 H(C[6a]C[6a]N[6a]) +UTY H6 H(C[6a]C[6a]N[6a]) +UTY H7 H(C[6a]C[5,6a]C[6a]) +UTY H8 H(CC[5]HH) +UTY H9 H(CC[5]HH) +UTY H10 H(CC[5]HH) +UTY H11 H(C[6a]C[6a]2) +UTY H12 H(C[6a]C[6a]2) +UTY H13 H(C[6a]C[6a]N[6a]) +UTY H14 H(CC[6a]N[5]H) +UTY H15 H(CC[6a]N[5]H) +UTY H16 H(CC[5]HH) +UTY H17 H(CC[5]HH) +UTY H18 H(CC[5]HH) +UTY H19 H(C[6a]C[6a]2) +UTY H20 H(C[6a]C[5,6a]C[6a]) +UTY H21 H(C[6]C[6]N[6]H) +UTY H22 H(C[6]C[6]N[6]H) +UTY H23 H(C[6]C[6]N[6]H) +UTY H24 H(C[6]C[6]N[6]H) +UTY H25 H(C[6]C[6]N[6]C) +UTY H26 H(CC[6]HH) +UTY H27 H(CC[6]HH) +UTY H28 H(CC[6]HH) +UTY H29 H(OC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -UTY C22 C23 SINGLE y 1.374 0.0152 1.374 0.0152 -UTY N5 C23 DOUBLE y 1.341 0.0102 1.341 0.0102 -UTY C21 C22 DOUBLE y 1.376 0.0166 1.376 0.0166 -UTY C24 N5 SINGLE y 1.339 0.0168 1.339 0.0168 -UTY C20 C21 SINGLE y 1.393 0.0100 1.393 0.0100 -UTY C20 C24 DOUBLE y 1.395 0.0127 1.395 0.0127 -UTY C24 C25 SINGLE n 1.449 0.0100 1.449 0.0100 -UTY C20 C19 SINGLE n 1.510 0.0100 1.510 0.0100 -UTY N6 C25 TRIPLE n 1.149 0.0200 1.149 0.0200 +UTY C22 C23 SINGLE y 1.373 0.0197 1.373 0.0197 +UTY N5 C23 DOUBLE y 1.339 0.0100 1.339 0.0100 +UTY C21 C22 DOUBLE y 1.378 0.0164 1.378 0.0164 +UTY C24 N5 SINGLE y 1.347 0.0106 1.347 0.0106 +UTY C20 C21 SINGLE y 1.383 0.0100 1.383 0.0100 +UTY C20 C24 DOUBLE y 1.397 0.0200 1.397 0.0200 +UTY C24 C25 SINGLE n 1.447 0.0100 1.447 0.0100 +UTY C20 C19 SINGLE n 1.516 0.0108 1.516 0.0108 +UTY N6 C25 TRIPLE n 1.143 0.0100 1.143 0.0100 UTY C16 C18 SINGLE n 1.527 0.0100 1.527 0.0100 -UTY C5 O DOUBLE n 1.232 0.0100 1.232 0.0100 -UTY C19 N4 SINGLE n 1.461 0.0146 1.461 0.0146 -UTY C1 C SINGLE n 1.520 0.0100 1.520 0.0100 -UTY C2 C1 SINGLE n 1.532 0.0190 1.532 0.0190 -UTY N1 C1 SINGLE n 1.473 0.0100 1.473 0.0100 -UTY N C2 SINGLE n 1.461 0.0100 1.461 0.0100 -UTY C8 N2 DOUBLE y 1.336 0.0100 1.336 0.0100 -UTY C7 N2 SINGLE y 1.345 0.0100 1.345 0.0100 -UTY N4 C16 SINGLE n 1.471 0.0173 1.471 0.0173 -UTY C26 N4 SINGLE n 1.399 0.0200 1.399 0.0200 -UTY C8 C9 SINGLE y 1.392 0.0100 1.392 0.0100 -UTY N1 C5 SINGLE n 1.347 0.0100 1.347 0.0100 -UTY C5 C6 SINGLE n 1.524 0.0126 1.524 0.0126 +UTY C5 O DOUBLE n 1.227 0.0100 1.227 0.0100 +UTY C19 N4 SINGLE n 1.459 0.0115 1.459 0.0115 +UTY C1 C SINGLE n 1.518 0.0100 1.518 0.0100 +UTY C2 C1 SINGLE n 1.524 0.0155 1.524 0.0155 +UTY N1 C1 SINGLE n 1.474 0.0100 1.474 0.0100 +UTY N C2 SINGLE n 1.463 0.0104 1.463 0.0104 +UTY C8 N2 DOUBLE y 1.335 0.0100 1.335 0.0100 +UTY C7 N2 SINGLE y 1.346 0.0111 1.346 0.0111 +UTY N4 C16 SINGLE n 1.473 0.0136 1.473 0.0136 +UTY C26 N4 SINGLE n 1.401 0.0164 1.401 0.0164 +UTY C8 C9 SINGLE y 1.392 0.0100 1.392 0.0100 +UTY N1 C5 SINGLE n 1.355 0.0100 1.355 0.0100 +UTY C5 C6 SINGLE n 1.524 0.0115 1.524 0.0115 UTY C17 C16 SINGLE n 1.527 0.0100 1.527 0.0100 -UTY C15 C16 SINGLE n 1.526 0.0130 1.526 0.0130 -UTY N1 C4 SINGLE n 1.462 0.0100 1.462 0.0100 -UTY C7 N SINGLE n 1.346 0.0100 1.346 0.0100 -UTY N C3 SINGLE n 1.459 0.0100 1.459 0.0100 -UTY C26 C27 DOUBLE y 1.394 0.0123 1.394 0.0123 -UTY C27 C11 SINGLE y 1.403 0.0100 1.403 0.0100 -UTY C26 C14 SINGLE y 1.397 0.0100 1.397 0.0100 -UTY N3 C7 DOUBLE y 1.345 0.0100 1.345 0.0100 -UTY C6 O1 SINGLE n 1.408 0.0100 1.408 0.0100 -UTY C11 C9 SINGLE n 1.485 0.0100 1.485 0.0100 -UTY C10 C9 DOUBLE y 1.392 0.0100 1.392 0.0100 -UTY C15 O2 DOUBLE n 1.217 0.0100 1.217 0.0100 -UTY C15 C14 SINGLE n 1.457 0.0100 1.457 0.0100 +UTY C15 C16 SINGLE n 1.528 0.0100 1.528 0.0100 +UTY N1 C4 SINGLE n 1.464 0.0100 1.464 0.0100 +UTY C7 N SINGLE n 1.353 0.0154 1.353 0.0154 +UTY N C3 SINGLE n 1.458 0.0100 1.458 0.0100 +UTY C26 C27 DOUBLE y 1.386 0.0133 1.386 0.0133 +UTY C27 C11 SINGLE y 1.399 0.0100 1.399 0.0100 +UTY C26 C14 SINGLE y 1.396 0.0100 1.396 0.0100 +UTY N3 C7 DOUBLE y 1.346 0.0111 1.346 0.0111 +UTY C6 O1 SINGLE n 1.408 0.0100 1.408 0.0100 +UTY C11 C9 SINGLE n 1.487 0.0100 1.487 0.0100 +UTY C10 C9 DOUBLE y 1.392 0.0100 1.392 0.0100 +UTY C15 O2 DOUBLE n 1.228 0.0100 1.228 0.0100 +UTY C15 C14 SINGLE n 1.455 0.0100 1.455 0.0100 UTY C12 C11 DOUBLE y 1.401 0.0100 1.401 0.0100 -UTY C13 C14 DOUBLE y 1.391 0.0100 1.391 0.0100 -UTY C4 C3 SINGLE n 1.513 0.0100 1.513 0.0100 -UTY N3 C10 SINGLE y 1.336 0.0100 1.336 0.0100 -UTY C13 C12 SINGLE y 1.384 0.0100 1.384 0.0100 -UTY C4 H1 SINGLE n 1.089 0.0100 0.978 0.0161 -UTY C4 H2 SINGLE n 1.089 0.0100 0.978 0.0161 -UTY C6 H3 SINGLE n 1.089 0.0100 0.990 0.0100 -UTY C6 H4 SINGLE n 1.089 0.0100 0.990 0.0100 -UTY C8 H5 SINGLE n 1.082 0.0130 0.947 0.0100 -UTY C10 H6 SINGLE n 1.082 0.0130 0.947 0.0100 -UTY C13 H7 SINGLE n 1.082 0.0130 0.938 0.0110 -UTY C17 H8 SINGLE n 1.089 0.0100 0.970 0.0163 -UTY C17 H9 SINGLE n 1.089 0.0100 0.970 0.0163 -UTY C17 H10 SINGLE n 1.089 0.0100 0.970 0.0163 -UTY C21 H11 SINGLE n 1.082 0.0130 0.943 0.0173 -UTY C22 H12 SINGLE n 1.082 0.0130 0.942 0.0124 -UTY C23 H13 SINGLE n 1.082 0.0130 0.940 0.0100 -UTY C19 H14 SINGLE n 1.089 0.0100 0.980 0.0167 -UTY C19 H15 SINGLE n 1.089 0.0100 0.980 0.0167 -UTY C18 H16 SINGLE n 1.089 0.0100 0.970 0.0163 -UTY C18 H17 SINGLE n 1.089 0.0100 0.970 0.0163 -UTY C18 H18 SINGLE n 1.089 0.0100 0.970 0.0163 -UTY C12 H19 SINGLE n 1.082 0.0130 0.960 0.0200 -UTY C27 H20 SINGLE n 1.082 0.0130 0.942 0.0200 -UTY C2 H21 SINGLE n 1.089 0.0100 0.984 0.0100 -UTY C2 H22 SINGLE n 1.089 0.0100 0.984 0.0100 -UTY C3 H23 SINGLE n 1.089 0.0100 0.984 0.0100 -UTY C3 H24 SINGLE n 1.089 0.0100 0.984 0.0100 -UTY C1 H25 SINGLE n 1.089 0.0100 0.980 0.0100 -UTY C H26 SINGLE n 1.089 0.0100 0.971 0.0171 -UTY C H27 SINGLE n 1.089 0.0100 0.971 0.0171 -UTY C H28 SINGLE n 1.089 0.0100 0.971 0.0171 -UTY O1 H29 SINGLE n 0.970 0.0120 0.848 0.0200 +UTY C13 C14 DOUBLE y 1.395 0.0100 1.395 0.0100 +UTY C4 C3 SINGLE n 1.511 0.0136 1.511 0.0136 +UTY N3 C10 SINGLE y 1.335 0.0100 1.335 0.0100 +UTY C13 C12 SINGLE y 1.387 0.0100 1.387 0.0100 +UTY C4 H1 SINGLE n 1.092 0.0100 0.968 0.0108 +UTY C4 H2 SINGLE n 1.092 0.0100 0.968 0.0108 +UTY C6 H3 SINGLE n 1.092 0.0100 0.990 0.0100 +UTY C6 H4 SINGLE n 1.092 0.0100 0.990 0.0100 +UTY C8 H5 SINGLE n 1.085 0.0150 0.947 0.0100 +UTY C10 H6 SINGLE n 1.085 0.0150 0.947 0.0100 +UTY C13 H7 SINGLE n 1.085 0.0150 0.947 0.0140 +UTY C17 H8 SINGLE n 1.092 0.0100 0.971 0.0172 +UTY C17 H9 SINGLE n 1.092 0.0100 0.971 0.0172 +UTY C17 H10 SINGLE n 1.092 0.0100 0.971 0.0172 +UTY C21 H11 SINGLE n 1.085 0.0150 0.944 0.0143 +UTY C22 H12 SINGLE n 1.085 0.0150 0.943 0.0128 +UTY C23 H13 SINGLE n 1.085 0.0150 0.944 0.0170 +UTY C19 H14 SINGLE n 1.092 0.0100 0.980 0.0134 +UTY C19 H15 SINGLE n 1.092 0.0100 0.980 0.0134 +UTY C18 H16 SINGLE n 1.092 0.0100 0.971 0.0172 +UTY C18 H17 SINGLE n 1.092 0.0100 0.971 0.0172 +UTY C18 H18 SINGLE n 1.092 0.0100 0.971 0.0172 +UTY C12 H19 SINGLE n 1.085 0.0150 0.947 0.0200 +UTY C27 H20 SINGLE n 1.085 0.0150 0.943 0.0163 +UTY C2 H21 SINGLE n 1.092 0.0100 0.983 0.0100 +UTY C2 H22 SINGLE n 1.092 0.0100 0.983 0.0100 +UTY C3 H23 SINGLE n 1.092 0.0100 0.983 0.0100 +UTY C3 H24 SINGLE n 1.092 0.0100 0.983 0.0100 +UTY C1 H25 SINGLE n 1.092 0.0100 0.980 0.0100 +UTY C H26 SINGLE n 1.092 0.0100 0.972 0.0150 +UTY C H27 SINGLE n 1.092 0.0100 0.972 0.0150 +UTY C H28 SINGLE n 1.092 0.0100 0.972 0.0150 +UTY O1 H29 SINGLE n 0.972 0.0180 0.844 0.0200 loop_ _chem_comp_angle.comp_id @@ -176,131 +249,131 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -UTY C1 N1 C5 119.725 1.50 -UTY C1 N1 C4 116.287 1.50 -UTY C5 N1 C4 123.988 3.00 -UTY C7 N3 C10 116.584 1.50 -UTY N1 C4 C3 110.353 1.50 -UTY N1 C4 H1 109.531 1.50 -UTY N1 C4 H2 109.531 1.50 -UTY C3 C4 H1 109.482 1.50 -UTY C3 C4 H2 109.482 1.50 -UTY H1 C4 H2 108.187 1.50 -UTY O C5 N1 122.851 1.50 -UTY O C5 C6 118.979 1.50 -UTY N1 C5 C6 118.170 2.03 -UTY C5 C6 O1 110.513 1.80 -UTY C5 C6 H3 109.539 1.50 -UTY C5 C6 H4 109.539 1.50 -UTY O1 C6 H3 109.555 1.50 -UTY O1 C6 H4 109.555 1.50 -UTY H3 C6 H4 108.089 1.50 -UTY N2 C7 N 116.955 1.50 -UTY N2 C7 N3 126.090 1.50 -UTY N C7 N3 116.955 1.50 -UTY N2 C8 C9 123.074 1.50 -UTY N2 C8 H5 118.330 1.50 -UTY C9 C8 H5 118.596 1.50 -UTY C9 C10 N3 123.074 1.50 -UTY C9 C10 H6 118.596 1.50 -UTY N3 C10 H6 118.330 1.50 -UTY C14 C13 C12 118.340 1.50 -UTY C14 C13 H7 120.691 1.50 -UTY C12 C13 H7 120.969 1.50 -UTY C16 C15 O2 125.322 1.50 -UTY C16 C15 C14 107.880 1.50 -UTY O2 C15 C14 126.797 1.50 -UTY C16 C17 H8 109.580 1.50 -UTY C16 C17 H9 109.580 1.50 -UTY C16 C17 H10 109.580 1.50 -UTY H8 C17 H9 109.453 1.50 -UTY H8 C17 H10 109.453 1.50 -UTY H9 C17 H10 109.453 1.50 -UTY C21 C20 C24 118.243 1.61 -UTY C21 C20 C19 120.707 1.50 -UTY C24 C20 C19 121.050 1.56 -UTY C22 C21 C20 120.522 1.50 -UTY C22 C21 H11 120.194 1.50 -UTY C20 C21 H11 119.284 1.50 -UTY C23 C22 C21 118.163 1.50 -UTY C23 C22 H12 120.912 1.50 -UTY C21 C22 H12 120.924 1.50 -UTY N5 C24 C20 122.075 1.50 -UTY N5 C24 C25 116.662 1.50 -UTY C20 C24 C25 121.263 1.50 -UTY N4 C26 C27 128.192 1.61 -UTY N4 C26 C14 110.363 1.62 -UTY C27 C26 C14 121.446 1.50 -UTY C24 C25 N6 177.968 1.50 -UTY C23 N5 C24 117.664 1.50 -UTY C22 C23 N5 123.334 1.50 -UTY C22 C23 H13 118.581 1.50 -UTY N5 C23 H13 118.085 1.50 -UTY C20 C19 N4 113.995 1.70 -UTY C20 C19 H14 109.035 1.50 -UTY C20 C19 H15 109.035 1.50 -UTY N4 C19 H14 108.703 1.50 -UTY N4 C19 H15 108.703 1.50 -UTY H14 C19 H15 107.833 1.50 -UTY C19 N4 C16 123.393 1.87 -UTY C19 N4 C26 125.061 1.50 -UTY C16 N4 C26 111.546 1.81 -UTY C18 C16 N4 109.797 2.76 -UTY C18 C16 C17 111.396 1.50 -UTY C18 C16 C15 110.481 1.75 -UTY N4 C16 C17 109.797 2.76 -UTY N4 C16 C15 101.369 1.50 -UTY C17 C16 C15 110.481 1.75 -UTY C16 C18 H16 109.580 1.50 -UTY C16 C18 H17 109.580 1.50 -UTY C16 C18 H18 109.580 1.50 -UTY H16 C18 H17 109.453 1.50 -UTY H16 C18 H18 109.453 1.50 -UTY H17 C18 H18 109.453 1.50 -UTY C26 C14 C15 109.232 1.50 -UTY C26 C14 C13 121.016 1.50 -UTY C15 C14 C13 129.752 1.50 -UTY C11 C12 C13 121.286 1.50 -UTY C11 C12 H19 119.263 1.50 -UTY C13 C12 H19 119.450 1.50 -UTY C26 C27 C11 118.791 1.50 -UTY C26 C27 H20 121.157 1.50 -UTY C11 C27 H20 120.052 1.50 -UTY C27 C11 C9 120.389 1.50 -UTY C27 C11 C12 119.120 1.50 -UTY C9 C11 C12 120.491 1.53 -UTY C8 C9 C11 122.703 1.50 -UTY C8 C9 C10 114.594 1.50 -UTY C11 C9 C10 122.703 1.50 -UTY C8 N2 C7 116.584 1.50 -UTY C2 N C7 123.118 1.50 -UTY C2 N C3 113.764 1.54 -UTY C7 N C3 123.118 1.50 -UTY C1 C2 N 110.160 1.50 -UTY C1 C2 H21 109.180 1.50 -UTY C1 C2 H22 109.180 1.50 -UTY N C2 H21 109.564 1.50 -UTY N C2 H22 109.564 1.50 -UTY H21 C2 H22 108.167 1.50 -UTY N C3 C4 110.133 1.50 -UTY N C3 H23 109.613 1.50 -UTY N C3 H24 109.613 1.50 -UTY C4 C3 H23 109.514 1.50 -UTY C4 C3 H24 109.514 1.50 -UTY H23 C3 H24 108.196 1.50 -UTY C C1 C2 111.163 2.25 -UTY C C1 N1 111.899 1.50 -UTY C C1 H25 107.389 1.50 -UTY C2 C1 N1 110.160 1.50 -UTY C2 C1 H25 107.007 1.90 -UTY N1 C1 H25 107.415 1.50 -UTY C1 C H26 109.466 1.50 -UTY C1 C H27 109.466 1.50 -UTY C1 C H28 109.466 1.50 -UTY H26 C H27 109.356 1.50 -UTY H26 C H28 109.356 1.50 -UTY H27 C H28 109.356 1.50 -UTY C6 O1 H29 109.469 1.50 +UTY C1 N1 C5 119.960 3.00 +UTY C1 N1 C4 116.331 1.50 +UTY C5 N1 C4 123.709 3.00 +UTY C7 N3 C10 116.442 1.50 +UTY N1 C4 C3 110.460 1.50 +UTY N1 C4 H1 109.546 2.15 +UTY N1 C4 H2 109.546 2.15 +UTY C3 C4 H1 109.480 1.50 +UTY C3 C4 H2 109.480 1.50 +UTY H1 C4 H2 108.210 1.50 +UTY O C5 N1 122.867 1.57 +UTY O C5 C6 119.241 2.16 +UTY N1 C5 C6 117.892 3.00 +UTY C5 C6 O1 110.023 3.00 +UTY C5 C6 H3 109.648 1.50 +UTY C5 C6 H4 109.648 1.50 +UTY O1 C6 H3 109.661 1.50 +UTY O1 C6 H4 109.661 1.50 +UTY H3 C6 H4 108.089 1.50 +UTY N2 C7 N 116.768 1.50 +UTY N2 C7 N3 126.465 2.32 +UTY N C7 N3 116.768 1.50 +UTY N2 C8 C9 123.052 1.50 +UTY N2 C8 H5 118.370 1.50 +UTY C9 C8 H5 118.578 1.50 +UTY C9 C10 N3 123.052 1.50 +UTY C9 C10 H6 118.578 1.50 +UTY N3 C10 H6 118.370 1.50 +UTY C14 C13 C12 118.303 1.50 +UTY C14 C13 H7 120.836 1.50 +UTY C12 C13 H7 120.861 1.50 +UTY C16 C15 O2 123.675 1.50 +UTY C16 C15 C14 107.185 1.50 +UTY O2 C15 C14 129.140 1.50 +UTY C16 C17 H8 109.566 1.50 +UTY C16 C17 H9 109.566 1.50 +UTY C16 C17 H10 109.566 1.50 +UTY H8 C17 H9 109.459 2.42 +UTY H8 C17 H10 109.459 2.42 +UTY H9 C17 H10 109.459 2.42 +UTY C21 C20 C24 118.000 1.50 +UTY C21 C20 C19 120.384 2.14 +UTY C24 C20 C19 121.616 2.19 +UTY C22 C21 C20 120.811 1.50 +UTY C22 C21 H11 120.053 1.50 +UTY C20 C21 H11 119.136 1.50 +UTY C23 C22 C21 118.551 1.50 +UTY C23 C22 H12 120.709 1.50 +UTY C21 C22 H12 120.740 1.50 +UTY N5 C24 C20 122.104 2.23 +UTY N5 C24 C25 116.855 2.86 +UTY C20 C24 C25 121.040 2.34 +UTY N4 C26 C27 127.818 2.29 +UTY N4 C26 C14 110.917 1.50 +UTY C27 C26 C14 121.265 1.50 +UTY C24 C25 N6 180.000 3.00 +UTY C23 N5 C24 116.904 2.25 +UTY C22 C23 N5 123.629 1.50 +UTY C22 C23 H13 118.455 1.50 +UTY N5 C23 H13 117.916 1.50 +UTY C20 C19 N4 113.784 2.94 +UTY C20 C19 H14 109.001 1.50 +UTY C20 C19 H15 109.001 1.50 +UTY N4 C19 H14 108.644 1.50 +UTY N4 C19 H15 108.644 1.50 +UTY H14 C19 H15 107.787 1.50 +UTY C19 N4 C16 123.965 3.00 +UTY C19 N4 C26 124.180 3.00 +UTY C16 N4 C26 111.855 3.00 +UTY C18 C16 N4 110.546 3.00 +UTY C18 C16 C17 111.425 1.50 +UTY C18 C16 C15 109.941 2.06 +UTY N4 C16 C17 110.546 3.00 +UTY N4 C16 C15 101.622 2.33 +UTY C17 C16 C15 109.941 2.06 +UTY C16 C18 H16 109.566 1.50 +UTY C16 C18 H17 109.566 1.50 +UTY C16 C18 H18 109.566 1.50 +UTY H16 C18 H17 109.459 2.42 +UTY H16 C18 H18 109.459 2.42 +UTY H17 C18 H18 109.459 2.42 +UTY C26 C14 C15 108.864 1.50 +UTY C26 C14 C13 120.961 1.50 +UTY C15 C14 C13 130.175 2.60 +UTY C11 C12 C13 121.653 1.50 +UTY C11 C12 H19 119.234 1.50 +UTY C13 C12 H19 119.114 1.50 +UTY C26 C27 C11 118.869 2.22 +UTY C26 C27 H20 121.123 1.50 +UTY C11 C27 H20 120.008 1.50 +UTY C27 C11 C9 120.655 1.50 +UTY C27 C11 C12 118.951 1.50 +UTY C9 C11 C12 120.394 3.00 +UTY C8 C9 C11 122.727 1.71 +UTY C8 C9 C10 114.547 1.50 +UTY C11 C9 C10 122.727 1.71 +UTY C8 N2 C7 116.442 1.50 +UTY C2 N C7 123.828 1.69 +UTY C2 N C3 113.415 3.00 +UTY C7 N C3 122.757 2.29 +UTY C1 C2 N 109.859 1.50 +UTY C1 C2 H21 109.446 1.50 +UTY C1 C2 H22 109.446 1.50 +UTY N C2 H21 109.612 1.50 +UTY N C2 H22 109.612 1.50 +UTY H21 C2 H22 108.181 1.70 +UTY N C3 C4 110.357 1.50 +UTY N C3 H23 109.608 1.50 +UTY N C3 H24 109.608 1.50 +UTY C4 C3 H23 109.538 1.50 +UTY C4 C3 H24 109.538 1.50 +UTY H23 C3 H24 108.159 1.50 +UTY C C1 C2 111.272 1.50 +UTY C C1 N1 112.201 1.87 +UTY C C1 H25 107.911 1.50 +UTY C2 C1 N1 110.123 2.57 +UTY C2 C1 H25 108.346 1.78 +UTY N1 C1 H25 107.510 1.50 +UTY C1 C H26 109.472 1.50 +UTY C1 C H27 109.472 1.50 +UTY C1 C H28 109.472 1.50 +UTY H26 C H27 109.376 1.50 +UTY H26 C H28 109.376 1.50 +UTY H27 C H28 109.376 1.50 +UTY C6 O1 H29 109.470 1.50 loop_ _chem_comp_tor.comp_id @@ -312,45 +385,44 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -UTY sp2_sp3_52 C5 N1 C4 C3 180.000 10.0 6 -UTY sp2_sp2_7 O C5 N1 C1 0.000 5.0 2 -UTY sp2_sp3_17 C5 N1 C1 C -60.000 10.0 6 -UTY sp3_sp3_43 C18 C16 C17 H8 -60.000 10.0 3 -UTY const_37 C19 C20 C21 C22 180.000 10.0 2 -UTY const_54 C19 C20 C24 C25 0.000 10.0 2 -UTY sp2_sp3_32 C21 C20 C19 N4 -90.000 10.0 6 -UTY const_39 C20 C21 C22 C23 0.000 10.0 2 -UTY const_43 C21 C22 C23 N5 0.000 10.0 2 -UTY other_tor_1 N6 C25 C24 N5 90.000 10.0 1 -UTY const_50 C25 C24 N5 C23 180.000 10.0 2 -UTY sp2_sp2_4 C27 C26 N4 C19 0.000 5.0 2 -UTY const_19 C15 C14 C26 N4 0.000 10.0 2 -UTY const_25 N4 C26 C27 C11 180.000 10.0 2 -UTY const_47 C22 C23 N5 C24 0.000 10.0 2 -UTY const_sp2_sp2_1 N2 C7 N3 C10 0.000 5.0 2 -UTY const_55 C9 C10 N3 C7 0.000 10.0 2 -UTY sp2_sp3_38 C16 N4 C19 C20 -90.000 10.0 6 -UTY sp2_sp3_12 C19 N4 C16 C18 60.000 10.0 6 -UTY sp3_sp3_25 C17 C16 C18 H16 -60.000 10.0 3 -UTY const_31 C27 C11 C12 C13 0.000 10.0 2 -UTY const_29 C9 C11 C27 C26 180.000 10.0 2 -UTY sp2_sp2_13 C27 C11 C9 C8 180.000 5.0 2 -UTY sp3_sp3_10 N C3 C4 N1 60.000 10.0 3 -UTY sp2_sp3_22 C7 N C2 C1 180.000 10.0 6 -UTY sp2_sp3_25 C2 N C3 C4 0.000 10.0 6 -UTY sp3_sp3_4 C C1 C2 N 180.000 10.0 3 -UTY sp3_sp3_28 H26 C C1 C2 180.000 10.0 3 -UTY sp2_sp3_44 O C5 C6 O1 120.000 10.0 6 -UTY sp3_sp3_46 C5 C6 O1 H29 180.000 10.0 3 -UTY const_sp2_sp2_4 N C7 N2 C8 180.000 5.0 2 -UTY sp2_sp2_9 N2 C7 N C2 180.000 5.0 2 -UTY const_sp2_sp2_8 N2 C8 C9 C11 180.000 5.0 2 -UTY const_sp2_sp2_5 C9 C8 N2 C7 0.000 5.0 2 -UTY const_11 N3 C10 C9 C8 0.000 10.0 2 -UTY const_15 C12 C13 C14 C26 0.000 10.0 2 -UTY const_57 C11 C12 C13 C14 0.000 10.0 2 -UTY sp2_sp3_5 O2 C15 C16 C18 -60.000 10.0 6 -UTY sp2_sp2_18 C26 C14 C15 O2 180.000 5.0 2 +UTY sp2_sp3_1 C5 N1 C4 C3 180.000 20.0 6 +UTY sp2_sp2_1 O C5 N1 C1 0.000 5.0 2 +UTY sp2_sp3_2 C5 N1 C1 C -60.000 20.0 6 +UTY sp3_sp3_1 C18 C16 C17 H8 -60.000 10.0 3 +UTY const_0 C19 C20 C21 C22 180.000 0.0 1 +UTY const_1 C19 C20 C24 C25 0.000 0.0 1 +UTY sp2_sp3_3 C21 C20 C19 N4 -90.000 20.0 6 +UTY const_2 C20 C21 C22 C23 0.000 0.0 1 +UTY const_3 C21 C22 C23 N5 0.000 0.0 1 +UTY const_4 C25 C24 N5 C23 180.000 0.0 1 +UTY sp2_sp2_2 C27 C26 N4 C19 0.000 5.0 1 +UTY const_5 C15 C14 C26 N4 0.000 0.0 1 +UTY const_6 N4 C26 C27 C11 180.000 0.0 1 +UTY const_7 C22 C23 N5 C24 0.000 0.0 1 +UTY const_8 N2 C7 N3 C10 0.000 0.0 1 +UTY const_9 C9 C10 N3 C7 0.000 0.0 1 +UTY sp2_sp3_4 C16 N4 C19 C20 -90.000 20.0 6 +UTY sp2_sp3_5 C19 N4 C16 C18 60.000 20.0 6 +UTY sp3_sp3_2 C17 C16 C18 H16 -60.000 10.0 3 +UTY const_10 C27 C11 C12 C13 0.000 0.0 1 +UTY const_11 C9 C11 C27 C26 180.000 0.0 1 +UTY sp2_sp2_3 C27 C11 C9 C8 180.000 5.0 2 +UTY sp3_sp3_3 N C3 C4 N1 60.000 10.0 3 +UTY sp2_sp3_6 C7 N C2 C1 180.000 20.0 6 +UTY sp2_sp3_7 C2 N C3 C4 0.000 20.0 6 +UTY sp3_sp3_4 C C1 C2 N 180.000 10.0 3 +UTY sp3_sp3_5 H26 C C1 C2 180.000 10.0 3 +UTY sp2_sp3_8 O C5 C6 O1 120.000 20.0 6 +UTY sp3_sp3_6 C5 C6 O1 H29 180.000 10.0 3 +UTY const_12 N C7 N2 C8 180.000 0.0 1 +UTY sp2_sp2_4 N2 C7 N C2 180.000 5.0 2 +UTY const_13 N2 C8 C9 C11 180.000 0.0 1 +UTY const_14 C9 C8 N2 C7 0.000 0.0 1 +UTY const_15 N3 C10 C9 C8 0.000 0.0 1 +UTY const_16 C12 C13 C14 C26 0.000 0.0 1 +UTY const_17 C11 C12 C13 C14 0.000 0.0 1 +UTY sp2_sp3_9 O2 C15 C16 C18 -60.000 20.0 6 +UTY sp2_sp2_5 C26 C14 C15 O2 180.000 5.0 1 loop_ _chem_comp_chir.comp_id @@ -360,8 +432,8 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -UTY chir_1 C16 N4 C15 C18 both -UTY chir_2 C1 N1 C2 C negative +UTY chir_1 C1 N1 C2 C negative +UTY chir_2 C16 N4 C15 C18 both loop_ _chem_comp_plane_atom.comp_id @@ -378,7 +450,7 @@ UTY plan-1 C25 0.020 UTY plan-1 H11 0.020 UTY plan-1 H12 0.020 UTY plan-1 H13 0.020 -UTY plan-1 N5 0.020 +UTY plan-1 N5 0.020 UTY plan-2 C11 0.020 UTY plan-2 C12 0.020 UTY plan-2 C13 0.020 @@ -386,41 +458,76 @@ UTY plan-2 C14 0.020 UTY plan-2 C15 0.020 UTY plan-2 C26 0.020 UTY plan-2 C27 0.020 -UTY plan-2 C9 0.020 +UTY plan-2 C9 0.020 UTY plan-2 H19 0.020 UTY plan-2 H20 0.020 -UTY plan-2 H7 0.020 -UTY plan-2 N4 0.020 +UTY plan-2 H7 0.020 +UTY plan-2 N4 0.020 UTY plan-3 C10 0.020 UTY plan-3 C11 0.020 -UTY plan-3 C7 0.020 -UTY plan-3 C8 0.020 -UTY plan-3 C9 0.020 -UTY plan-3 H5 0.020 -UTY plan-3 H6 0.020 -UTY plan-3 N 0.020 -UTY plan-3 N2 0.020 -UTY plan-3 N3 0.020 -UTY plan-4 C1 0.020 -UTY plan-4 C4 0.020 -UTY plan-4 C5 0.020 -UTY plan-4 N1 0.020 -UTY plan-5 C5 0.020 -UTY plan-5 C6 0.020 -UTY plan-5 N1 0.020 -UTY plan-5 O 0.020 +UTY plan-3 C7 0.020 +UTY plan-3 C8 0.020 +UTY plan-3 C9 0.020 +UTY plan-3 H5 0.020 +UTY plan-3 H6 0.020 +UTY plan-3 N 0.020 +UTY plan-3 N2 0.020 +UTY plan-3 N3 0.020 +UTY plan-4 C1 0.020 +UTY plan-4 C4 0.020 +UTY plan-4 C5 0.020 +UTY plan-4 N1 0.020 +UTY plan-5 C5 0.020 +UTY plan-5 C6 0.020 +UTY plan-5 N1 0.020 +UTY plan-5 O 0.020 UTY plan-6 C14 0.020 UTY plan-6 C15 0.020 UTY plan-6 C16 0.020 -UTY plan-6 O2 0.020 +UTY plan-6 O2 0.020 UTY plan-7 C16 0.020 UTY plan-7 C19 0.020 UTY plan-7 C26 0.020 -UTY plan-7 N4 0.020 -UTY plan-8 C2 0.020 -UTY plan-8 C3 0.020 -UTY plan-8 C7 0.020 -UTY plan-8 N 0.020 +UTY plan-7 N4 0.020 +UTY plan-8 C2 0.020 +UTY plan-8 C3 0.020 +UTY plan-8 C7 0.020 +UTY plan-8 N 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +UTY ring-1 N1 NO +UTY ring-1 C4 NO +UTY ring-1 N NO +UTY ring-1 C2 NO +UTY ring-1 C3 NO +UTY ring-1 C1 NO +UTY ring-2 C20 YES +UTY ring-2 C21 YES +UTY ring-2 C22 YES +UTY ring-2 C24 YES +UTY ring-2 N5 YES +UTY ring-2 C23 YES +UTY ring-3 C15 NO +UTY ring-3 C26 NO +UTY ring-3 N4 NO +UTY ring-3 C16 NO +UTY ring-3 C14 NO +UTY ring-4 C13 YES +UTY ring-4 C26 YES +UTY ring-4 C14 YES +UTY ring-4 C12 YES +UTY ring-4 C27 YES +UTY ring-4 C11 YES +UTY ring-5 N3 YES +UTY ring-5 C7 YES +UTY ring-5 C8 YES +UTY ring-5 C10 YES +UTY ring-5 C9 YES +UTY ring-5 N2 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -428,20 +535,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -UTY SMILES ACDLabs 12.01 N5(CCN(c1ncc(cn1)c3ccc2C(=O)C(C)(N(c2c3)Cc4cccnc4C#N)C)CC5C)C(CO)=O -UTY InChI InChI 1.03 InChI=1S/C28H29N7O3/c1-18-15-33(9-10-34(18)25(37)17-36)27-31-13-21(14-32-27)19-6-7-22-24(11-19)35(28(2,3)26(22)38)16-20-5-4-8-30-23(20)12-29/h4-8,11,13-14,18,36H,9-10,15-17H2,1-3H3/t18-/m1/s1 -UTY InChIKey InChI 1.03 BTHCNWXORDNTOR-GOSISDBHSA-N -UTY SMILES_CANONICAL CACTVS 3.385 C[C@@H]1CN(CCN1C(=O)CO)c2ncc(cn2)c3ccc4C(=O)C(C)(C)N(Cc5cccnc5C#N)c4c3 -UTY SMILES CACTVS 3.385 C[CH]1CN(CCN1C(=O)CO)c2ncc(cn2)c3ccc4C(=O)C(C)(C)N(Cc5cccnc5C#N)c4c3 -UTY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@@H]1CN(CCN1C(=O)CO)c2ncc(cn2)c3ccc4c(c3)N(C(C4=O)(C)C)Cc5cccnc5C#N -UTY SMILES "OpenEye OEToolkits" 2.0.7 CC1CN(CCN1C(=O)CO)c2ncc(cn2)c3ccc4c(c3)N(C(C4=O)(C)C)Cc5cccnc5C#N +UTY SMILES ACDLabs 12.01 "N5(CCN(c1ncc(cn1)c3ccc2C(=O)C(C)(N(c2c3)Cc4cccnc4C#N)C)CC5C)C(CO)=O" +UTY InChI InChI 1.03 "InChI=1S/C28H29N7O3/c1-18-15-33(9-10-34(18)25(37)17-36)27-31-13-21(14-32-27)19-6-7-22-24(11-19)35(28(2,3)26(22)38)16-20-5-4-8-30-23(20)12-29/h4-8,11,13-14,18,36H,9-10,15-17H2,1-3H3/t18-/m1/s1" +UTY InChIKey InChI 1.03 BTHCNWXORDNTOR-GOSISDBHSA-N +UTY SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CN(CCN1C(=O)CO)c2ncc(cn2)c3ccc4C(=O)C(C)(C)N(Cc5cccnc5C#N)c4c3" +UTY SMILES CACTVS 3.385 "C[CH]1CN(CCN1C(=O)CO)c2ncc(cn2)c3ccc4C(=O)C(C)(C)N(Cc5cccnc5C#N)c4c3" +UTY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1CN(CCN1C(=O)CO)c2ncc(cn2)c3ccc4c(c3)N(C(C4=O)(C)C)Cc5cccnc5C#N" +UTY SMILES "OpenEye OEToolkits" 2.0.7 "CC1CN(CCN1C(=O)CO)c2ncc(cn2)c3ccc4c(c3)N(C(C4=O)(C)C)Cc5cccnc5C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -UTY acedrg 243 "dictionary generator" -UTY acedrg_database 11 "data source" -UTY rdkit 2017.03.2 "Chemoinformatics tool" -UTY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UTY acedrg 326 "dictionary generator" +UTY acedrg_database 12 "data source" +UTY rdkit 2023.03.3 "Chemoinformatics tool" +UTY servalcat 0.4.120 'optimization tool' diff --git a/u/UUJ.cif b/u/UUJ.cif index dd833e231..805e6a3bb 100644 --- a/u/UUJ.cif +++ b/u/UUJ.cif @@ -13,51 +13,71 @@ data_comp_UUJ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -UUJ C4 C CR6 0 -24.798 21.382 9.657 -UUJ C5 C CR16 0 -25.735 21.198 10.656 -UUJ C6 C CR16 0 -25.360 20.601 11.843 -UUJ N N NSP 0 -20.637 19.635 11.346 -UUJ C C CR6 0 -24.051 20.181 12.046 -UUJ O O OH1 0 -23.714 19.590 13.242 -UUJ C1 C CR6 0 -23.097 20.369 11.025 -UUJ C2 C CSP 0 -21.736 19.942 11.214 -UUJ C3 C CR16 0 -23.488 20.974 9.829 -UUJ BR BR BR 0 -25.320 22.204 8.027 -UUJ H1 H H 0 -26.621 21.477 10.531 -UUJ H2 H H 0 -26.000 20.477 12.523 -UUJ H3 H H 0 -24.064 19.873 13.976 -UUJ H4 H H 0 -22.863 21.104 9.145 +UUJ C4 C1 C CR6 0 1.701 0.528 0.065 +UUJ C5 C2 C CR16 0 1.657 -0.857 0.112 +UUJ C6 C3 C CR16 0 0.425 -1.502 0.071 +UUJ N N1 N NSP 0 -2.879 1.993 -0.225 +UUJ C C4 C CR6 0 -0.760 -0.771 -0.017 +UUJ O O1 O OH1 0 -1.989 -1.349 -0.060 +UUJ C1 C5 C CR6 0 -0.698 0.627 -0.063 +UUJ C2 C6 C CSP 0 -1.912 1.388 -0.154 +UUJ C3 C7 C CR16 0 0.541 1.269 -0.022 +UUJ BR BR1 BR BR 0 3.380 1.412 0.121 +UUJ H1 H1 H H 0 2.451 -1.357 0.171 +UUJ H2 H2 H H 0 0.393 -2.450 0.103 +UUJ H3 H3 H H 0 -1.947 -2.207 -0.027 +UUJ H4 H4 H H 0 0.584 2.205 -0.053 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +UUJ C4 C[6a](C[6a]C[6a]H)2(Br){1|C<2>,1|C<3>,1|H<1>} +UUJ C5 C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +UUJ C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|Br<1>,1|C<2>,1|C<3>} +UUJ N N(CC[6a]) +UUJ C C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OH){1|C<3>,2|H<1>} +UUJ O O(C[6a]C[6a]2)(H) +UUJ C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN){1|Br<1>,1|C<3>,1|H<1>} +UUJ C2 C(C[6a]C[6a]2)(N) +UUJ C3 C[6a](C[6a]C[6a]Br)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|O<2>} +UUJ BR Br(C[6a]C[6a]2) +UUJ H1 H(C[6a]C[6a]2) +UUJ H2 H(C[6a]C[6a]2) +UUJ H3 H(OC[6a]) +UUJ H4 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -UUJ C4 BR SINGLE n 1.899 0.0100 1.899 0.0100 -UUJ C4 C3 DOUBLE y 1.369 0.0200 1.369 0.0200 -UUJ C4 C5 SINGLE y 1.377 0.0121 1.377 0.0121 -UUJ C1 C3 SINGLE y 1.392 0.0107 1.392 0.0107 -UUJ C5 C6 DOUBLE y 1.375 0.0117 1.375 0.0117 -UUJ C1 C2 SINGLE n 1.438 0.0100 1.438 0.0100 -UUJ C C1 DOUBLE y 1.406 0.0100 1.406 0.0100 -UUJ N C2 TRIPLE n 1.149 0.0200 1.149 0.0200 -UUJ C6 C SINGLE y 1.386 0.0100 1.386 0.0100 -UUJ C O SINGLE n 1.374 0.0155 1.374 0.0155 -UUJ C5 H1 SINGLE n 1.082 0.0130 0.937 0.0101 -UUJ C6 H2 SINGLE n 1.082 0.0130 0.942 0.0170 -UUJ O H3 SINGLE n 0.966 0.0059 0.861 0.0200 -UUJ C3 H4 SINGLE n 1.082 0.0130 0.936 0.0135 +UUJ C4 BR SINGLE n 1.898 0.0100 1.898 0.0100 +UUJ C4 C3 DOUBLE y 1.380 0.0100 1.380 0.0100 +UUJ C4 C5 SINGLE y 1.387 0.0105 1.387 0.0105 +UUJ C1 C3 SINGLE y 1.396 0.0100 1.396 0.0100 +UUJ C5 C6 DOUBLE y 1.391 0.0100 1.391 0.0100 +UUJ C1 C2 SINGLE n 1.436 0.0100 1.436 0.0100 +UUJ C C1 DOUBLE y 1.399 0.0100 1.399 0.0100 +UUJ N C2 TRIPLE n 1.143 0.0104 1.143 0.0104 +UUJ C6 C SINGLE y 1.390 0.0141 1.390 0.0141 +UUJ C O SINGLE n 1.354 0.0131 1.354 0.0131 +UUJ C5 H1 SINGLE n 1.085 0.0150 0.941 0.0133 +UUJ C6 H2 SINGLE n 1.085 0.0150 0.950 0.0100 +UUJ O H3 SINGLE n 0.966 0.0059 0.858 0.0200 +UUJ C3 H4 SINGLE n 1.085 0.0150 0.938 0.0165 loop_ _chem_comp_angle.comp_id @@ -66,26 +86,26 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -UUJ BR C4 C3 119.655 1.50 -UUJ BR C4 C5 119.430 1.50 -UUJ C3 C4 C5 120.916 1.50 -UUJ C4 C5 C6 119.556 1.50 +UUJ BR C4 C3 119.553 1.50 +UUJ BR C4 C5 119.367 1.50 +UUJ C3 C4 C5 121.081 1.50 +UUJ C4 C5 C6 119.562 1.50 UUJ C4 C5 H1 120.357 1.50 -UUJ C6 C5 H1 120.087 1.50 -UUJ C5 C6 C 120.655 1.50 -UUJ C5 C6 H2 119.611 1.50 -UUJ C C6 H2 119.734 1.50 -UUJ C1 C C6 119.572 1.50 -UUJ C1 C O 120.214 3.00 -UUJ C6 C O 120.214 3.00 -UUJ C O H3 120.000 3.00 -UUJ C3 C1 C2 120.656 1.50 -UUJ C3 C1 C 119.335 1.50 -UUJ C2 C1 C 120.009 1.50 -UUJ C1 C2 N 177.968 1.50 -UUJ C4 C3 C1 119.966 1.50 -UUJ C4 C3 H4 120.058 1.50 -UUJ C1 C3 H4 119.976 1.50 +UUJ C6 C5 H1 120.081 1.50 +UUJ C5 C6 C 120.659 1.50 +UUJ C5 C6 H2 119.664 1.50 +UUJ C C6 H2 119.676 1.50 +UUJ C1 C C6 119.111 1.50 +UUJ C1 C O 120.149 3.00 +UUJ C6 C O 120.740 3.00 +UUJ C O H3 108.427 3.00 +UUJ C3 C1 C2 120.752 1.50 +UUJ C3 C1 C 119.500 1.50 +UUJ C2 C1 C 119.748 1.50 +UUJ C1 C2 N 180.000 3.00 +UUJ C4 C3 C1 120.088 3.00 +UUJ C4 C3 H4 119.983 1.50 +UUJ C1 C3 H4 119.929 1.50 loop_ _chem_comp_tor.comp_id @@ -97,14 +117,13 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -UUJ const_23 BR C4 C5 C6 180.000 10.0 2 -UUJ const_sp2_sp2_2 C1 C3 C4 BR 180.000 5.0 2 -UUJ const_17 C4 C5 C6 C 0.000 10.0 2 -UUJ const_15 O C C6 C5 180.000 10.0 2 -UUJ sp2_sp2_1 C1 C O H3 180.000 5.0 2 -UUJ const_12 O C C1 C2 0.000 10.0 2 -UUJ other_tor_1 N C2 C1 C3 90.000 10.0 1 -UUJ const_sp2_sp2_7 C2 C1 C3 C4 180.000 5.0 2 +UUJ const_0 BR C4 C5 C6 180.000 0.0 1 +UUJ const_1 C1 C3 C4 BR 180.000 0.0 1 +UUJ const_2 C4 C5 C6 C 0.000 0.0 1 +UUJ const_3 O C C6 C5 180.000 0.0 1 +UUJ sp2_sp2_1 C1 C O H3 180.000 5.0 2 +UUJ const_4 O C C1 C2 0.000 0.0 1 +UUJ const_5 C2 C1 C3 C4 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -112,7 +131,7 @@ _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd UUJ plan-1 BR 0.020 -UUJ plan-1 C 0.020 +UUJ plan-1 C 0.020 UUJ plan-1 C1 0.020 UUJ plan-1 C2 0.020 UUJ plan-1 C3 0.020 @@ -122,7 +141,19 @@ UUJ plan-1 C6 0.020 UUJ plan-1 H1 0.020 UUJ plan-1 H2 0.020 UUJ plan-1 H4 0.020 -UUJ plan-1 O 0.020 +UUJ plan-1 O 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +UUJ ring-1 C4 YES +UUJ ring-1 C5 YES +UUJ ring-1 C6 YES +UUJ ring-1 C YES +UUJ ring-1 C1 YES +UUJ ring-1 C3 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -130,20 +161,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -UUJ SMILES ACDLabs 12.01 c1(cc(c(cc1)O)C#N)Br -UUJ InChI InChI 1.03 InChI=1S/C7H4BrNO/c8-6-1-2-7(10)5(3-6)4-9/h1-3,10H -UUJ InChIKey InChI 1.03 PVCONXMDUZOPJH-UHFFFAOYSA-N -UUJ SMILES_CANONICAL CACTVS 3.385 Oc1ccc(Br)cc1C#N -UUJ SMILES CACTVS 3.385 Oc1ccc(Br)cc1C#N -UUJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(c(cc1Br)C#N)O -UUJ SMILES "OpenEye OEToolkits" 2.0.7 c1cc(c(cc1Br)C#N)O +UUJ SMILES ACDLabs 12.01 "c1(cc(c(cc1)O)C#N)Br" +UUJ InChI InChI 1.03 "InChI=1S/C7H4BrNO/c8-6-1-2-7(10)5(3-6)4-9/h1-3,10H" +UUJ InChIKey InChI 1.03 PVCONXMDUZOPJH-UHFFFAOYSA-N +UUJ SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(Br)cc1C#N" +UUJ SMILES CACTVS 3.385 "Oc1ccc(Br)cc1C#N" +UUJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1Br)C#N)O" +UUJ SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1Br)C#N)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -UUJ acedrg 243 "dictionary generator" -UUJ acedrg_database 11 "data source" -UUJ rdkit 2017.03.2 "Chemoinformatics tool" -UUJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UUJ acedrg 326 "dictionary generator" +UUJ acedrg_database 12 "data source" +UUJ rdkit 2023.03.3 "Chemoinformatics tool" +UUJ servalcat 0.4.120 'optimization tool' diff --git a/u/UWM.cif b/u/UWM.cif index 8f0f2a67b..58ef17486 100644 --- a/u/UWM.cif +++ b/u/UWM.cif @@ -7,125 +7,177 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -UWM UWM trans-3-(cyanomethyl)-3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}cyclobutane-1-carbonitrile NON-POLYMER 46 29 . +UWM UWM "trans-3-(cyanomethyl)-3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}cyclobutane-1-carbonitrile" NON-POLYMER 46 29 . data_comp_UWM loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -UWM N3 N NRD6 0 7.699 -9.712 16.938 -UWM C4 C CR15 0 9.179 -12.070 19.318 -UWM N2 N NRD5 0 7.647 -11.384 20.771 -UWM C7 C CR56 0 8.525 -9.851 14.706 -UWM C6 C CR6 0 7.702 -9.228 15.684 -UWM C9 C CR15 0 9.698 -10.598 12.966 -UWM C13 C CR15 0 5.597 -7.815 15.925 -UWM C20 C CSP 0 7.625 -3.742 14.896 -UWM C8 C CR16 0 9.289 -11.409 16.338 -UWM N5 N NRD5 0 10.030 -11.396 13.987 -UWM C18 C CSP 0 4.838 -3.052 11.583 -UWM C16 C CH1 0 4.904 -4.486 11.911 -UWM C19 C CH2 0 6.174 -3.787 14.715 -UWM C1 C CH3 0 9.259 -12.981 21.657 -UWM N1 N NR5 0 8.725 -12.167 20.575 -UWM C2 C CR15 0 7.409 -10.779 19.618 -UWM C3 C CR5 0 8.357 -11.180 18.659 -UWM C5 C CR6 0 8.456 -10.766 17.293 -UWM N4 N NT 0 9.305 -10.926 15.044 -UWM C10 C CR15 0 8.774 -9.626 13.345 -UWM C11 C CR5 0 6.868 -8.107 15.385 -UWM C12 C CR15 0 7.109 -7.055 14.523 -UWM N6 N NT 0 6.015 -6.229 14.568 -UWM N7 N NRD5 0 5.085 -6.690 15.446 -UWM C14 C CT 0 5.743 -4.969 13.863 -UWM C15 C CH2 0 6.260 -5.002 12.388 -UWM C17 C CH2 0 4.305 -4.893 13.256 -UWM N8 N NSP 0 4.788 -1.945 11.277 -UWM N9 N NSP 0 8.772 -3.794 15.022 -UWM H6 H H 0 9.918 -12.522 18.949 -UWM H8 H H 0 10.051 -10.689 12.095 -UWM H11 H H 0 5.148 -8.346 16.556 -UWM H7 H H 0 9.819 -12.146 16.583 -UWM H1 H H 0 4.543 -5.025 11.166 -UWM H16 H H 0 5.879 -2.955 14.286 -UWM H17 H H 0 5.744 -3.849 15.595 -UWM H2 H H 0 8.685 -12.913 22.436 -UWM H4 H H 0 10.148 -12.670 21.883 -UWM H3 H H 0 9.303 -13.906 21.369 -UWM H5 H H 0 6.703 -10.173 19.488 -UWM H9 H H 0 8.393 -8.954 12.804 -UWM H10 H H 0 7.873 -6.930 13.985 -UWM H12 H H 0 6.470 -5.900 12.056 -UWM H13 H H 0 7.001 -4.387 12.209 -UWM H15 H H 0 3.837 -5.753 13.226 -UWM H14 H H 0 3.738 -4.205 13.663 +UWM N3 N1 N N20 0 1.515 0.387 -0.559 +UWM C4 C1 C CR15 0 4.513 2.453 0.156 +UWM N2 N2 N N20 0 3.511 3.006 2.051 +UWM C7 C2 C CR56 0 1.522 -0.821 -2.620 +UWM C6 C3 C CR6 0 0.867 -0.436 -1.401 +UWM C9 C4 C CR15 0 2.268 -1.591 -4.576 +UWM C13 C5 C CR15 0 -1.438 -1.508 -1.688 +UWM C20 C6 C CSP 0 -4.287 1.103 0.313 +UWM C8 C7 C CR16 0 3.378 0.530 -2.006 +UWM N5 N3 N N20 0 3.240 -0.786 -4.090 +UWM C18 C8 C CSP 0 -4.913 -3.222 3.361 +UWM C16 C9 C CH1 0 -4.010 -2.895 2.253 +UWM C19 C10 C CH2 0 -3.768 0.437 1.512 +UWM C1 C11 C CH3 0 5.695 4.028 1.711 +UWM N1 N4 N NH0 0 4.604 3.167 1.284 +UWM C2 C12 C CR15 0 2.719 2.175 1.389 +UWM C3 C13 C CR5 0 3.303 1.791 0.179 +UWM C5 C14 C CR6 0 2.730 0.891 -0.806 +UWM N4 N5 N NH0 0 2.777 -0.315 -2.889 +UWM C10 C15 C CR15 0 1.224 -1.633 -3.722 +UWM C11 C16 C CR5 0 -0.474 -0.810 -0.958 +UWM C12 C17 C CR15 0 -1.099 -0.533 0.244 +UWM N6 N6 N NH0 0 -2.353 -1.054 0.226 +UWM N7 N7 N N20 0 -2.552 -1.658 -0.988 +UWM C14 C18 C CT 0 -3.379 -1.026 1.252 +UWM C15 C19 C CH2 0 -4.600 -2.002 1.168 +UWM C17 C20 C CH2 0 -2.972 -1.815 2.539 +UWM N8 N8 N NSP 0 -5.614 -3.475 4.218 +UWM N9 N9 N NSP 0 -4.689 1.621 -0.617 +UWM H6 H6 H H 0 5.157 2.409 -0.532 +UWM H8 H8 H H 0 2.320 -2.057 -5.402 +UWM H11 H11 H H 0 -1.350 -1.845 -2.557 +UWM H7 H7 H H 0 4.232 0.871 -2.207 +UWM H1 H1 H H 0 -3.595 -3.710 1.870 +UWM H16 H16 H H 0 -2.982 0.928 1.833 +UWM H17 H17 H H 0 -4.455 0.475 2.215 +UWM H2 H2 H H 0 5.348 4.749 2.250 +UWM H4 H4 H H 0 6.141 4.394 0.938 +UWM H3 H3 H H 0 6.328 3.517 2.231 +UWM H5 H5 H H 0 1.878 1.892 1.707 +UWM H9 H9 H H 0 0.432 -2.127 -3.841 +UWM H10 H10 H H 0 -0.719 -0.065 0.969 +UWM H12 H12 H H 0 -5.458 -1.593 1.421 +UWM H13 H13 H H 0 -4.690 -2.450 0.301 +UWM H15 H15 H H 0 -2.048 -2.145 2.516 +UWM H14 H14 H H 0 -3.133 -1.327 3.378 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +UWM N3 N[6](C[6]C[5a,6]C[5a])(C[6]C[5a]C[6]){1|H<1>,1|N<3>,5|C<3>} +UWM C4 C[5a](C[5a]C[5a]C[6])(N[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|N<2>} +UWM N2 N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>} +UWM C7 C[5a,6](N[5a,6]N[5a]C[6])(C[6]C[5a]N[6])(C[5a]C[5a]H){2|H<1>,3|C<3>} +UWM C6 C[6](C[5a,6]N[5a,6]C[5a])(C[5a]C[5a]2)(N[6]C[6]){1|N<3>,2|N<2>,3|C<3>,3|H<1>} +UWM C9 C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(H){2|C<3>} +UWM C13 C[5a](C[5a]C[5a]C[6])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +UWM C20 C(CC[4]HH)(N) +UWM C8 C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[5a]N[6])(H){5|C<3>} +UWM N5 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){2|C<3>,2|H<1>} +UWM C18 C(C[4]C[4]2H)(N) +UWM C16 C[4](C[4]C[4]HH)2(CN)(H){1|C<4>,1|N<3>} +UWM C19 C(C[4]N[5a]C[4]2)(CN)(H)2 +UWM C1 C(N[5a]C[5a]N[5a])(H)3 +UWM N1 N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CH3){1|C<3>,1|H<1>} +UWM C2 C[5a](C[5a]C[5a]C[6])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +UWM C3 C[5a](C[6]C[6]N[6])(C[5a]N[5a]H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>} +UWM C5 C[6](C[6]N[5a,6]H)(C[5a]C[5a]2)(N[6]C[6]){1|N<3>,2|C<3>,2|H<1>,2|N<2>} +UWM N4 N[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a])(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>} +UWM C10 C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]H)(H){1|N<2>,2|C<3>} +UWM C11 C[5a](C[6]C[5a,6]N[6])(C[5a]N[5a]H)2{1|C<4>,1|N<3>,2|C<3>} +UWM C12 C[5a](C[5a]C[5a]C[6])(N[5a]N[5a]C[4])(H){1|C<3>,1|H<1>,1|N<2>,3|C<4>} +UWM N6 N[5a](C[5a]C[5a]H)(C[4]C[4]2C)(N[5a]C[5a]){1|C<3>,1|C<4>,5|H<1>} +UWM N7 N[5a](N[5a]C[5a]C[4])(C[5a]C[5a]H){1|C<3>,1|H<1>,3|C<4>} +UWM C14 C[4](N[5a]C[5a]N[5a])(C[4]C[4]HH)2(CCHH){1|C<2>,2|C<3>,2|H<1>} +UWM C15 C[4](C[4]N[5a]C[4]C)(C[4]C[4]CH)(H)2{1|C<3>,1|N<2>,2|H<1>} +UWM C17 C[4](C[4]N[5a]C[4]C)(C[4]C[4]CH)(H)2{1|C<3>,1|N<2>,2|H<1>} +UWM N8 N(CC[4]) +UWM N9 N(CC) +UWM H6 H(C[5a]C[5a]N[5a]) +UWM H8 H(C[5a]C[5a]N[5a]) +UWM H11 H(C[5a]C[5a]N[5a]) +UWM H7 H(C[6]N[5a,6]C[6]) +UWM H1 H(C[4]C[4]2C) +UWM H16 H(CC[4]CH) +UWM H17 H(CC[4]CH) +UWM H2 H(CN[5a]HH) +UWM H4 H(CN[5a]HH) +UWM H3 H(CN[5a]HH) +UWM H5 H(C[5a]C[5a]N[5a]) +UWM H9 H(C[5a]C[5a,6]C[5a]) +UWM H10 H(C[5a]C[5a]N[5a]) +UWM H12 H(C[4]C[4]2H) +UWM H13 H(C[4]C[4]2H) +UWM H15 H(C[4]C[4]2H) +UWM H14 H(C[4]C[4]2H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -UWM C18 N8 TRIPLE n 1.149 0.0200 1.149 0.0200 -UWM C18 C16 SINGLE n 1.471 0.0100 1.471 0.0100 -UWM C16 C15 SINGLE n 1.527 0.0118 1.527 0.0118 -UWM C16 C17 SINGLE n 1.527 0.0118 1.527 0.0118 -UWM C14 C15 SINGLE n 1.561 0.0100 1.561 0.0100 -UWM C9 C10 SINGLE y 1.389 0.0100 1.389 0.0100 -UWM C9 N5 DOUBLE y 1.328 0.0128 1.328 0.0128 -UWM C7 C10 DOUBLE y 1.413 0.0185 1.413 0.0185 -UWM C14 C17 SINGLE n 1.561 0.0100 1.561 0.0100 -UWM C19 C14 SINGLE n 1.515 0.0149 1.515 0.0149 -UWM N6 C14 SINGLE n 1.460 0.0156 1.460 0.0156 -UWM C20 N9 TRIPLE n 1.149 0.0200 1.149 0.0200 -UWM N5 N4 SINGLE y 1.366 0.0181 1.366 0.0181 -UWM C20 C19 SINGLE n 1.462 0.0119 1.462 0.0119 -UWM C12 N6 SINGLE y 1.384 0.0200 1.384 0.0200 -UWM C11 C12 DOUBLE y 1.381 0.0100 1.381 0.0100 -UWM N6 N7 SINGLE y 1.365 0.0181 1.365 0.0181 -UWM C7 N4 SINGLE y 1.396 0.0200 1.396 0.0200 -UWM C7 C6 SINGLE y 1.410 0.0200 1.410 0.0200 -UWM C8 N4 SINGLE y 1.379 0.0122 1.379 0.0122 -UWM C6 C11 SINGLE n 1.427 0.0100 1.427 0.0100 -UWM C13 C11 SINGLE y 1.407 0.0109 1.407 0.0109 -UWM N3 C6 DOUBLE y 1.338 0.0100 1.338 0.0100 -UWM C13 N7 DOUBLE y 1.323 0.0100 1.323 0.0100 -UWM C8 C5 DOUBLE y 1.397 0.0200 1.397 0.0200 -UWM N3 C5 SINGLE y 1.338 0.0100 1.338 0.0100 -UWM C3 C5 SINGLE n 1.427 0.0100 1.427 0.0100 -UWM C4 C3 DOUBLE y 1.381 0.0100 1.381 0.0100 -UWM C2 C3 SINGLE y 1.407 0.0109 1.407 0.0109 -UWM C4 N1 SINGLE y 1.340 0.0100 1.340 0.0100 -UWM N2 C2 DOUBLE y 1.322 0.0100 1.322 0.0100 -UWM N2 N1 SINGLE y 1.344 0.0100 1.344 0.0100 -UWM C1 N1 SINGLE n 1.455 0.0100 1.455 0.0100 -UWM C4 H6 SINGLE n 1.082 0.0130 0.942 0.0200 -UWM C9 H8 SINGLE n 1.082 0.0130 0.944 0.0171 -UWM C13 H11 SINGLE n 1.082 0.0130 0.939 0.0167 -UWM C8 H7 SINGLE n 1.082 0.0130 0.941 0.0200 -UWM C16 H1 SINGLE n 1.089 0.0100 0.988 0.0200 -UWM C19 H16 SINGLE n 1.089 0.0100 0.982 0.0179 -UWM C19 H17 SINGLE n 1.089 0.0100 0.982 0.0179 -UWM C1 H2 SINGLE n 1.089 0.0100 0.969 0.0184 -UWM C1 H4 SINGLE n 1.089 0.0100 0.969 0.0184 -UWM C1 H3 SINGLE n 1.089 0.0100 0.969 0.0184 -UWM C2 H5 SINGLE n 1.082 0.0130 0.939 0.0167 -UWM C10 H9 SINGLE n 1.082 0.0130 0.944 0.0104 -UWM C12 H10 SINGLE n 1.082 0.0130 0.942 0.0200 -UWM C15 H12 SINGLE n 1.089 0.0100 0.980 0.0172 -UWM C15 H13 SINGLE n 1.089 0.0100 0.980 0.0172 -UWM C17 H15 SINGLE n 1.089 0.0100 0.980 0.0172 -UWM C17 H14 SINGLE n 1.089 0.0100 0.980 0.0172 +UWM C18 N8 TRIPLE n 1.136 0.0200 1.136 0.0200 +UWM C18 C16 SINGLE n 1.466 0.0142 1.466 0.0142 +UWM C16 C15 SINGLE n 1.525 0.0145 1.525 0.0145 +UWM C16 C17 SINGLE n 1.525 0.0145 1.525 0.0145 +UWM C14 C15 SINGLE n 1.557 0.0100 1.557 0.0100 +UWM C9 C10 SINGLE y 1.351 0.0200 1.351 0.0200 +UWM C9 N5 DOUBLE y 1.356 0.0200 1.356 0.0200 +UWM C7 C10 DOUBLE y 1.394 0.0200 1.394 0.0200 +UWM C14 C17 SINGLE n 1.557 0.0100 1.557 0.0100 +UWM C19 C14 SINGLE n 1.517 0.0144 1.517 0.0144 +UWM N6 C14 SINGLE n 1.441 0.0100 1.441 0.0100 +UWM C20 N9 TRIPLE n 1.138 0.0100 1.138 0.0100 +UWM N5 N4 SINGLE y 1.371 0.0169 1.371 0.0169 +UWM C20 C19 SINGLE n 1.463 0.0158 1.463 0.0158 +UWM C12 N6 SINGLE y 1.345 0.0183 1.345 0.0183 +UWM C11 C12 DOUBLE y 1.379 0.0128 1.379 0.0128 +UWM N6 N7 SINGLE y 1.368 0.0130 1.368 0.0130 +UWM C7 N4 SINGLE y 1.377 0.0138 1.377 0.0138 +UWM C7 C6 SINGLE n 1.405 0.0200 1.405 0.0200 +UWM C8 N4 SINGLE n 1.361 0.0200 1.361 0.0200 +UWM C6 C11 SINGLE n 1.453 0.0101 1.453 0.0101 +UWM C13 C11 SINGLE y 1.393 0.0199 1.393 0.0199 +UWM N3 C6 DOUBLE n 1.327 0.0160 1.327 0.0160 +UWM C13 N7 DOUBLE y 1.325 0.0100 1.325 0.0100 +UWM C8 C5 DOUBLE n 1.401 0.0200 1.401 0.0200 +UWM N3 C5 SINGLE n 1.327 0.0160 1.327 0.0160 +UWM C3 C5 SINGLE n 1.447 0.0100 1.447 0.0100 +UWM C4 C3 DOUBLE y 1.379 0.0128 1.379 0.0128 +UWM C2 C3 SINGLE y 1.393 0.0199 1.393 0.0199 +UWM C4 N1 SINGLE y 1.339 0.0100 1.339 0.0100 +UWM N2 C2 DOUBLE y 1.324 0.0100 1.324 0.0100 +UWM N2 N1 SINGLE y 1.344 0.0100 1.344 0.0100 +UWM C1 N1 SINGLE n 1.454 0.0100 1.454 0.0100 +UWM C4 H6 SINGLE n 1.085 0.0150 0.943 0.0131 +UWM C9 H8 SINGLE n 1.085 0.0150 0.950 0.0100 +UWM C13 H11 SINGLE n 1.085 0.0150 0.943 0.0200 +UWM C8 H7 SINGLE n 1.085 0.0150 0.942 0.0180 +UWM C16 H1 SINGLE n 1.092 0.0100 0.991 0.0100 +UWM C19 H16 SINGLE n 1.092 0.0100 0.981 0.0200 +UWM C19 H17 SINGLE n 1.092 0.0100 0.981 0.0200 +UWM C1 H2 SINGLE n 1.092 0.0100 0.965 0.0145 +UWM C1 H4 SINGLE n 1.092 0.0100 0.965 0.0145 +UWM C1 H3 SINGLE n 1.092 0.0100 0.965 0.0145 +UWM C2 H5 SINGLE n 1.085 0.0150 0.943 0.0200 +UWM C10 H9 SINGLE n 1.085 0.0150 0.943 0.0124 +UWM C12 H10 SINGLE n 1.085 0.0150 0.943 0.0131 +UWM C15 H12 SINGLE n 1.092 0.0100 0.981 0.0164 +UWM C15 H13 SINGLE n 1.092 0.0100 0.981 0.0164 +UWM C17 H15 SINGLE n 1.092 0.0100 0.981 0.0164 +UWM C17 H14 SINGLE n 1.092 0.0100 0.981 0.0164 loop_ _chem_comp_angle.comp_id @@ -134,93 +186,93 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -UWM C6 N3 C5 117.502 2.42 -UWM C3 C4 N1 107.587 1.50 -UWM C3 C4 H6 125.992 1.50 -UWM N1 C4 H6 126.421 2.21 -UWM C2 N2 N1 105.048 1.50 -UWM C10 C7 N4 107.957 1.50 -UWM C10 C7 C6 131.497 1.54 -UWM N4 C7 C6 120.546 1.50 -UWM C7 C6 C11 121.414 1.50 -UWM C7 C6 N3 120.308 3.00 -UWM C11 C6 N3 118.278 2.10 -UWM C10 C9 N5 111.002 1.50 -UWM C10 C9 H8 125.173 2.40 -UWM N5 C9 H8 123.825 1.55 -UWM C11 C13 N7 111.151 1.50 -UWM C11 C13 H11 125.874 3.00 -UWM N7 C13 H11 122.975 1.83 -UWM N9 C20 C19 180.000 3.00 -UWM N4 C8 C5 119.930 3.00 -UWM N4 C8 H7 119.930 3.00 -UWM C5 C8 H7 120.140 1.50 -UWM C9 N5 N4 104.585 1.50 -UWM N8 C18 C16 177.399 1.50 -UWM C18 C16 C15 114.276 3.00 -UWM C18 C16 C17 114.276 3.00 -UWM C18 C16 H1 109.471 3.00 -UWM C15 C16 C17 88.927 1.50 -UWM C15 C16 H1 111.359 3.00 -UWM C17 C16 H1 111.359 3.00 +UWM C6 N3 C5 118.624 3.00 +UWM C3 C4 N1 107.415 1.50 +UWM C3 C4 H6 126.015 1.50 +UWM N1 C4 H6 126.570 3.00 +UWM C2 N2 N1 104.773 1.50 +UWM C10 C7 N4 106.168 1.50 +UWM C10 C7 C6 133.674 2.96 +UWM N4 C7 C6 120.158 1.50 +UWM C7 C6 C11 124.138 3.00 +UWM C7 C6 N3 119.736 3.00 +UWM C11 C6 N3 116.126 2.18 +UWM C10 C9 N5 110.335 1.50 +UWM C10 C9 H8 125.284 3.00 +UWM N5 C9 H8 124.381 1.50 +UWM C11 C13 N7 109.156 3.00 +UWM C11 C13 H11 126.206 3.00 +UWM N7 C13 H11 124.638 3.00 +UWM N9 C20 C19 180.000 3.00 +UWM N4 C8 C5 119.870 3.00 +UWM N4 C8 H7 119.829 2.49 +UWM C5 C8 H7 120.301 2.02 +UWM C9 N5 N4 105.662 3.00 +UWM N8 C18 C16 180.000 3.00 +UWM C18 C16 C15 115.325 3.00 +UWM C18 C16 C17 115.325 3.00 +UWM C18 C16 H1 110.888 3.00 +UWM C15 C16 C17 89.331 2.14 +UWM C15 C16 H1 111.203 3.00 +UWM C17 C16 H1 111.203 3.00 UWM C14 C19 C20 109.471 3.00 -UWM C14 C19 H16 109.263 1.50 -UWM C14 C19 H17 109.263 1.50 -UWM C20 C19 H16 109.044 1.50 -UWM C20 C19 H17 109.044 1.50 -UWM H16 C19 H17 108.278 1.50 -UWM N1 C1 H2 109.261 2.53 -UWM N1 C1 H4 109.261 2.53 -UWM N1 C1 H3 109.261 2.53 -UWM H2 C1 H4 109.466 1.50 -UWM H2 C1 H3 109.466 1.50 -UWM H4 C1 H3 109.466 1.50 -UWM C4 N1 N2 111.036 1.50 -UWM C4 N1 C1 128.220 1.50 -UWM N2 N1 C1 120.744 1.50 -UWM C3 C2 N2 109.837 1.50 -UWM C3 C2 H5 126.567 3.00 -UWM N2 C2 H5 123.596 2.33 -UWM C5 C3 C4 126.731 1.51 -UWM C5 C3 C2 126.777 2.68 -UWM C4 C3 C2 106.492 1.50 -UWM C8 C5 N3 120.225 1.50 -UWM C8 C5 C3 123.528 1.50 -UWM N3 C5 C3 116.248 2.10 -UWM N5 N4 C7 111.210 1.50 -UWM N5 N4 C8 109.471 3.00 -UWM C7 N4 C8 109.471 3.00 -UWM C9 C10 C7 106.864 1.50 -UWM C9 C10 H9 126.965 1.50 -UWM C7 C10 H9 126.172 1.50 -UWM C12 C11 C6 128.504 1.51 -UWM C12 C11 C13 102.946 1.50 -UWM C6 C11 C13 128.550 2.68 -UWM N6 C12 C11 108.396 2.05 -UWM N6 C12 H10 125.151 2.19 -UWM C11 C12 H10 126.453 1.50 -UWM C14 N6 C12 122.326 3.00 -UWM C14 N6 N7 109.471 3.00 -UWM C12 N6 N7 111.346 1.50 -UWM N6 N7 C13 104.747 1.50 -UWM C15 C14 C17 86.462 1.50 -UWM C15 C14 C19 116.215 3.00 -UWM C15 C14 N6 109.471 3.00 -UWM C17 C14 C19 116.215 3.00 -UWM C17 C14 N6 109.471 3.00 -UWM C19 C14 N6 109.471 3.00 -UWM C16 C15 C14 89.015 2.00 -UWM C16 C15 H12 113.683 3.00 -UWM C16 C15 H13 113.683 3.00 -UWM C14 C15 H12 113.797 1.50 -UWM C14 C15 H13 113.797 1.50 -UWM H12 C15 H13 110.546 1.50 -UWM C16 C17 C14 89.015 2.00 -UWM C16 C17 H15 113.683 3.00 -UWM C16 C17 H14 113.683 3.00 -UWM C14 C17 H15 113.797 1.50 -UWM C14 C17 H14 113.797 1.50 -UWM H15 C17 H14 110.546 1.50 +UWM C14 C19 H16 109.240 1.50 +UWM C14 C19 H17 109.240 1.50 +UWM C20 C19 H16 109.070 2.00 +UWM C20 C19 H17 109.070 2.00 +UWM H16 C19 H17 108.273 1.82 +UWM N1 C1 H2 109.677 1.73 +UWM N1 C1 H4 109.677 1.73 +UWM N1 C1 H3 109.677 1.73 +UWM H2 C1 H4 109.386 2.49 +UWM H2 C1 H3 109.386 2.49 +UWM H4 C1 H3 109.386 2.49 +UWM C4 N1 N2 110.725 1.50 +UWM C4 N1 C1 128.243 1.50 +UWM N2 N1 C1 121.032 1.50 +UWM C3 C2 N2 109.332 3.00 +UWM C3 C2 H5 126.005 3.00 +UWM N2 C2 H5 124.663 3.00 +UWM C5 C3 C4 128.453 3.00 +UWM C5 C3 C2 123.792 3.00 +UWM C4 C3 C2 107.755 3.00 +UWM C8 C5 N3 120.833 3.00 +UWM C8 C5 C3 123.175 1.94 +UWM N3 C5 C3 115.991 2.18 +UWM N5 N4 C7 109.412 2.47 +UWM N5 N4 C8 129.809 3.00 +UWM C7 N4 C8 120.779 3.00 +UWM C9 C10 C7 108.423 3.00 +UWM C9 C10 H9 126.249 1.50 +UWM C7 C10 H9 125.329 1.50 +UWM C12 C11 C6 128.540 3.00 +UWM C12 C11 C13 107.580 3.00 +UWM C6 C11 C13 123.880 3.00 +UWM N6 C12 C11 107.394 3.00 +UWM N6 C12 H10 126.531 2.81 +UWM C11 C12 H10 126.075 1.50 +UWM C14 N6 C12 128.562 3.00 +UWM C14 N6 N7 121.643 3.00 +UWM C12 N6 N7 109.795 2.23 +UWM N6 N7 C13 106.075 1.50 +UWM C15 C14 C17 86.434 2.05 +UWM C15 C14 C19 116.068 3.00 +UWM C15 C14 N6 118.915 3.00 +UWM C17 C14 C19 116.068 3.00 +UWM C17 C14 N6 118.915 3.00 +UWM C19 C14 N6 111.995 3.00 +UWM C16 C15 C14 88.960 3.00 +UWM C16 C15 H12 113.933 1.50 +UWM C16 C15 H13 113.933 1.50 +UWM C14 C15 H12 113.800 1.50 +UWM C14 C15 H13 113.800 1.50 +UWM H12 C15 H13 110.656 1.67 +UWM C16 C17 C14 88.960 3.00 +UWM C16 C17 H15 113.933 1.50 +UWM C16 C17 H14 113.933 1.50 +UWM C14 C17 H15 113.800 1.50 +UWM C14 C17 H14 113.800 1.50 +UWM H15 C17 H14 110.656 1.67 loop_ _chem_comp_tor.comp_id @@ -232,36 +284,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -UWM sp2_sp2_19 C8 C5 N3 C6 0.000 5.0 2 -UWM sp2_sp2_1 C7 C6 N3 C5 0.000 5.0 2 -UWM sp3_sp3_3 C14 C15 C16 C18 -60.000 10.0 3 -UWM sp3_sp3_31 C18 C16 C17 C14 60.000 10.0 3 -UWM sp3_sp3_40 C15 C14 C19 C20 60.000 10.0 3 -UWM sp2_sp3_7 C4 N1 C1 H2 150.000 10.0 6 -UWM const_32 N2 C2 C3 C5 180.000 10.0 2 -UWM sp2_sp2_21 C4 C3 C5 C8 180.000 5.0 2 -UWM const_46 C3 C4 N1 C1 180.000 10.0 2 -UWM const_29 C5 C3 C4 N1 180.000 10.0 2 -UWM const_19 C6 C11 C12 N6 180.000 10.0 2 -UWM const_22 C11 C12 N6 C14 180.000 10.0 2 -UWM const_26 C14 N6 N7 C13 180.000 10.0 2 -UWM sp2_sp3_2 C12 N6 C14 C19 -90.000 10.0 6 -UWM sp3_sp3_13 C19 C14 C15 C16 180.000 10.0 3 -UWM sp3_sp3_25 C19 C14 C17 C16 180.000 10.0 3 -UWM const_38 C1 N1 N2 C2 180.000 10.0 2 -UWM const_35 C3 C2 N2 N1 0.000 10.0 2 -UWM const_39 C10 C7 N4 N5 0.000 10.0 2 -UWM const_sp2_sp2_1 C9 C10 C7 N4 0.000 5.0 2 -UWM sp2_sp2_6 C11 C6 C7 C10 0.000 5.0 2 -UWM sp2_sp2_15 C12 C11 C6 C7 180.000 5.0 2 -UWM const_sp2_sp2_5 C7 C10 C9 N5 0.000 5.0 2 -UWM const_sp2_sp2_9 C10 C9 N5 N4 0.000 5.0 2 -UWM const_13 C12 C11 C13 N7 0.000 10.0 2 -UWM const_43 C11 C13 N7 N6 0.000 10.0 2 -UWM sp3_sp3_46 N9 C20 C19 C14 180.000 10.0 3 -UWM sp2_sp2_11 N3 C5 C8 N4 0.000 5.0 2 -UWM sp2_sp2_8 C5 C8 N4 N5 180.000 5.0 2 -UWM const_11 C7 N4 N5 C9 0.000 10.0 2 +UWM sp2_sp2_1 C8 C5 N3 C6 0.000 5.0 1 +UWM sp2_sp2_2 C7 C6 N3 C5 0.000 5.0 1 +UWM sp3_sp3_1 C14 C15 C16 C18 -60.000 10.0 3 +UWM sp3_sp3_2 C18 C16 C17 C14 60.000 10.0 3 +UWM sp3_sp3_3 C15 C14 C19 C20 60.000 10.0 3 +UWM sp2_sp3_1 C4 N1 C1 H2 150.000 20.0 6 +UWM const_0 N2 C2 C3 C5 180.000 0.0 1 +UWM sp2_sp2_3 C4 C3 C5 C8 180.000 5.0 2 +UWM const_1 C3 C4 N1 C1 180.000 0.0 1 +UWM const_2 C5 C3 C4 N1 180.000 0.0 1 +UWM const_3 C6 C11 C12 N6 180.000 0.0 1 +UWM const_4 C11 C12 N6 C14 180.000 0.0 1 +UWM const_5 C14 N6 N7 C13 180.000 0.0 1 +UWM sp2_sp3_2 C12 N6 C14 C19 -90.000 20.0 6 +UWM sp3_sp3_4 C19 C14 C15 C16 180.000 10.0 3 +UWM sp3_sp3_5 C19 C14 C17 C16 180.000 10.0 3 +UWM const_6 C1 N1 N2 C2 180.000 0.0 1 +UWM const_7 C3 C2 N2 N1 0.000 0.0 1 +UWM const_8 C10 C7 N4 N5 0.000 0.0 1 +UWM const_9 C9 C10 C7 N4 0.000 0.0 1 +UWM sp2_sp2_4 C11 C6 C7 C10 0.000 5.0 1 +UWM sp2_sp2_5 C12 C11 C6 C7 180.000 5.0 2 +UWM const_10 C7 C10 C9 N5 0.000 0.0 1 +UWM const_11 C10 C9 N5 N4 0.000 0.0 1 +UWM const_12 C12 C11 C13 N7 0.000 0.0 1 +UWM const_13 C11 C13 N7 N6 0.000 0.0 1 +UWM sp2_sp2_6 N3 C5 C8 N4 0.000 5.0 1 +UWM sp2_sp2_7 C5 C8 N4 N5 180.000 5.0 1 +UWM const_14 C7 N4 N5 C9 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -272,45 +323,83 @@ _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign UWM chir_1 C16 C18 C15 C17 both -UWM chir_2 C14 N6 C19 C15 both +UWM chir_2 C14 N6 C19 C15 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -UWM plan-1 C10 0.020 -UWM plan-1 C11 0.020 -UWM plan-1 C3 0.020 -UWM plan-1 C5 0.020 -UWM plan-1 C6 0.020 -UWM plan-1 C7 0.020 -UWM plan-1 C8 0.020 -UWM plan-1 C9 0.020 -UWM plan-1 H7 0.020 -UWM plan-1 H8 0.020 -UWM plan-1 H9 0.020 -UWM plan-1 N3 0.020 -UWM plan-1 N4 0.020 -UWM plan-1 N5 0.020 -UWM plan-2 C1 0.020 -UWM plan-2 C2 0.020 -UWM plan-2 C3 0.020 -UWM plan-2 C4 0.020 -UWM plan-2 C5 0.020 -UWM plan-2 H5 0.020 -UWM plan-2 H6 0.020 -UWM plan-2 N1 0.020 -UWM plan-2 N2 0.020 +UWM plan-1 C1 0.020 +UWM plan-1 C2 0.020 +UWM plan-1 C3 0.020 +UWM plan-1 C4 0.020 +UWM plan-1 C5 0.020 +UWM plan-1 H5 0.020 +UWM plan-1 H6 0.020 +UWM plan-1 N1 0.020 +UWM plan-1 N2 0.020 +UWM plan-2 C10 0.020 +UWM plan-2 C6 0.020 +UWM plan-2 C7 0.020 +UWM plan-2 C8 0.020 +UWM plan-2 C9 0.020 +UWM plan-2 H8 0.020 +UWM plan-2 H9 0.020 +UWM plan-2 N4 0.020 +UWM plan-2 N5 0.020 UWM plan-3 C11 0.020 UWM plan-3 C12 0.020 UWM plan-3 C13 0.020 UWM plan-3 C14 0.020 -UWM plan-3 C6 0.020 +UWM plan-3 C6 0.020 UWM plan-3 H10 0.020 UWM plan-3 H11 0.020 -UWM plan-3 N6 0.020 -UWM plan-3 N7 0.020 +UWM plan-3 N6 0.020 +UWM plan-3 N7 0.020 +UWM plan-4 C11 0.020 +UWM plan-4 C6 0.020 +UWM plan-4 C7 0.020 +UWM plan-4 N3 0.020 +UWM plan-5 C5 0.020 +UWM plan-5 C8 0.020 +UWM plan-5 H7 0.020 +UWM plan-5 N4 0.020 +UWM plan-6 C3 0.020 +UWM plan-6 C5 0.020 +UWM plan-6 C8 0.020 +UWM plan-6 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +UWM ring-1 N3 NO +UWM ring-1 C7 NO +UWM ring-1 C6 NO +UWM ring-1 C8 NO +UWM ring-1 C5 NO +UWM ring-1 N4 NO +UWM ring-2 C16 NO +UWM ring-2 C14 NO +UWM ring-2 C15 NO +UWM ring-2 C17 NO +UWM ring-3 C4 YES +UWM ring-3 N2 YES +UWM ring-3 N1 YES +UWM ring-3 C2 YES +UWM ring-3 C3 YES +UWM ring-4 C7 YES +UWM ring-4 C9 YES +UWM ring-4 N5 YES +UWM ring-4 N4 YES +UWM ring-4 C10 YES +UWM ring-5 C13 YES +UWM ring-5 C11 YES +UWM ring-5 C12 YES +UWM ring-5 N6 YES +UWM ring-5 N7 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -318,20 +407,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -UWM SMILES ACDLabs 12.01 n1c(cn4c(c1c2cnn(c2)C3(CC#N)CC(C#N)C3)ccn4)c5cn(nc5)C -UWM InChI InChI 1.03 InChI=1S/C20H17N9/c1-27-11-15(9-24-27)17-13-28-18(2-5-23-28)19(26-17)16-10-25-29(12-16)20(3-4-21)6-14(7-20)8-22/h2,5,9-14H,3,6-7H2,1H3/t14-,20- -UWM InChIKey InChI 1.03 XPLZTJWZDBFWDE-OYOVHJISSA-N -UWM SMILES_CANONICAL CACTVS 3.385 Cn1cc(cn1)c2cn3nccc3c(n2)c4cnn(c4)[C@@]5(CC#N)C[C@@H](C5)C#N -UWM SMILES CACTVS 3.385 Cn1cc(cn1)c2cn3nccc3c(n2)c4cnn(c4)[C]5(CC#N)C[CH](C5)C#N -UWM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cn1cc(cn1)c2cn3c(ccn3)c(n2)c4cnn(c4)C5(CC(C5)C#N)CC#N -UWM SMILES "OpenEye OEToolkits" 2.0.7 Cn1cc(cn1)c2cn3c(ccn3)c(n2)c4cnn(c4)C5(CC(C5)C#N)CC#N +UWM SMILES ACDLabs 12.01 "n1c(cn4c(c1c2cnn(c2)C3(CC#N)CC(C#N)C3)ccn4)c5cn(nc5)C" +UWM InChI InChI 1.03 "InChI=1S/C20H17N9/c1-27-11-15(9-24-27)17-13-28-18(2-5-23-28)19(26-17)16-10-25-29(12-16)20(3-4-21)6-14(7-20)8-22/h2,5,9-14H,3,6-7H2,1H3/t14-,20-" +UWM InChIKey InChI 1.03 XPLZTJWZDBFWDE-OYOVHJISSA-N +UWM SMILES_CANONICAL CACTVS 3.385 "Cn1cc(cn1)c2cn3nccc3c(n2)c4cnn(c4)[C@@]5(CC#N)C[C@@H](C5)C#N" +UWM SMILES CACTVS 3.385 "Cn1cc(cn1)c2cn3nccc3c(n2)c4cnn(c4)[C]5(CC#N)C[CH](C5)C#N" +UWM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cc(cn1)c2cn3c(ccn3)c(n2)c4cnn(c4)C5(CC(C5)C#N)CC#N" +UWM SMILES "OpenEye OEToolkits" 2.0.7 "Cn1cc(cn1)c2cn3c(ccn3)c(n2)c4cnn(c4)C5(CC(C5)C#N)CC#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -UWM acedrg 243 "dictionary generator" -UWM acedrg_database 11 "data source" -UWM rdkit 2017.03.2 "Chemoinformatics tool" -UWM refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UWM acedrg 326 "dictionary generator" +UWM acedrg_database 12 "data source" +UWM rdkit 2023.03.3 "Chemoinformatics tool" +UWM servalcat 0.4.120 'optimization tool' diff --git a/u/UXM.cif b/u/UXM.cif index 82562056c..6b1f3494a 100644 --- a/u/UXM.cif +++ b/u/UXM.cif @@ -7,139 +7,199 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -UXM UXM (2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]sulfanyl}-2-phenylacetamide NON-POLYMER 54 30 . +UXM UXM "(2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]sulfanyl}-2-phenylacetamide" NON-POLYMER 54 30 . data_comp_UXM loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -UXM C10 C C 0 -42.425 -13.082 27.434 -UXM C13 C CR6 0 -41.270 -11.249 26.216 -UXM C01 C CH3 0 -43.313 -8.440 33.088 -UXM C02 C CH2 0 -44.541 -8.174 32.254 -UXM C03 C CR6 0 -44.816 -9.278 31.250 -UXM C04 C CR6 0 -44.108 -9.341 30.032 -UXM C05 C CSP 0 -43.107 -8.356 29.704 -UXM C07 C CR6 0 -44.387 -10.388 29.115 -UXM C09 C CH1 0 -42.081 -11.605 27.448 -UXM C14 C CR16 0 -39.950 -10.818 26.332 -UXM C15 C CR16 0 -39.205 -10.492 25.206 -UXM C16 C CR16 0 -39.769 -10.592 23.949 -UXM C17 C CR16 0 -41.074 -11.018 23.815 -UXM C18 C CR16 0 -41.821 -11.344 24.940 -UXM C20 C CR6 0 -45.995 -11.307 30.513 -UXM C22 C CH2 0 -48.369 -12.079 30.659 -UXM C23 C CH2 0 -49.109 -13.257 30.049 -UXM C24 C CH1 0 -48.230 -14.059 29.106 -UXM C26 C CH2 0 -47.000 -14.599 29.816 -UXM C27 C CH2 0 -46.544 -13.703 30.953 -UXM C28 C CR6 0 -45.776 -10.282 31.499 -UXM C29 C CSP 0 -46.541 -10.298 32.722 -UXM N06 N NSP 0 -42.338 -7.546 29.435 -UXM N11 N NH2 0 -43.507 -13.451 26.764 -UXM N19 N NRD6 0 -45.297 -11.327 29.363 -UXM N21 N NR6 0 -46.918 -12.305 30.705 -UXM N25 N NT2 0 -48.997 -15.154 28.484 -UXM N30 N NSP 0 -47.114 -10.320 33.717 -UXM O12 O O 0 -41.703 -13.888 28.023 -UXM S08 S S2 0 -43.547 -10.544 27.561 -UXM H1 H H 0 -43.277 -7.806 33.824 -UXM H2 H H 0 -42.518 -8.340 32.537 -UXM H3 H H 0 -43.350 -9.345 33.441 -UXM H4 H H 0 -44.424 -7.323 31.782 -UXM H5 H H 0 -45.309 -8.066 32.853 -UXM H6 H H 0 -41.524 -11.431 28.242 -UXM H7 H H 0 -39.556 -10.745 27.187 -UXM H8 H H 0 -38.312 -10.201 25.301 -UXM H9 H H 0 -39.262 -10.371 23.184 -UXM H10 H H 0 -41.461 -11.087 22.957 -UXM H11 H H 0 -42.712 -11.634 24.836 -UXM H12 H H 0 -48.554 -11.273 30.133 -UXM H13 H H 0 -48.697 -11.927 31.571 -UXM H14 H H 0 -49.432 -13.845 30.770 -UXM H15 H H 0 -49.894 -12.926 29.556 -UXM H16 H H 0 -47.923 -13.452 28.393 -UXM H17 H H 0 -46.267 -14.692 29.165 -UXM H18 H H 0 -47.199 -15.495 30.172 -UXM H19 H H 0 -45.569 -13.768 31.049 -UXM H20 H H 0 -46.953 -14.003 31.792 -UXM H21 H H 0 -43.724 -14.307 26.714 -UXM H22 H H 0 -44.020 -12.843 26.378 -UXM H23 H H 0 -49.343 -15.664 29.125 -UXM H24 H H 0 -49.662 -14.803 28.009 +UXM C10 C1 C C 0 -1.546 1.994 0.781 +UXM C13 C2 C CR6 0 -3.992 1.432 0.433 +UXM C01 C3 C CH3 0 1.018 -4.692 -2.874 +UXM C02 C4 C CH2 0 0.715 -4.564 -1.397 +UXM C03 C5 C CR6 0 0.581 -3.117 -0.931 +UXM C04 C6 C CR6 0 -0.662 -2.466 -0.982 +UXM C05 C7 C CSP 0 -1.846 -3.144 -1.429 +UXM C07 C8 C CR6 0 -0.760 -1.154 -0.506 +UXM C09 C9 C CH1 0 -2.595 0.877 0.672 +UXM C14 C10 C CR16 0 -5.071 0.906 1.137 +UXM C15 C11 C CR16 0 -6.355 1.384 0.928 +UXM C16 C12 C CR16 0 -6.583 2.379 0.008 +UXM C17 C13 C CR16 0 -5.533 2.901 -0.707 +UXM C18 C14 C CR16 0 -4.246 2.428 -0.506 +UXM C20 C15 C CR6 0 1.540 -1.012 -0.045 +UXM C22 C16 C CH2 0 2.201 0.984 1.340 +UXM C23 C17 C CH2 0 2.630 2.301 0.702 +UXM C24 C18 C CH1 0 4.110 2.312 0.327 +UXM C26 C19 C CH2 0 4.505 1.049 -0.434 +UXM C27 C20 C CH2 0 3.976 -0.235 0.199 +UXM C28 C21 C CR6 0 1.690 -2.382 -0.462 +UXM C29 C22 C CSP 0 2.939 -3.091 -0.441 +UXM N06 N1 N NSP 0 -2.789 -3.683 -1.785 +UXM N11 N2 N NH2 0 -0.861 2.358 -0.296 +UXM N19 N3 N N20 0 0.303 -0.472 -0.087 +UXM N21 N4 N NH0 0 2.521 -0.155 0.451 +UXM N25 N5 N N32 0 4.418 3.517 -0.478 +UXM N30 N6 N NSP 0 3.923 -3.675 -0.421 +UXM O12 O1 O O 0 -1.373 2.525 1.878 +UXM S08 S1 S S2 0 -2.347 -0.394 -0.600 +UXM H1 H1 H H 0 1.088 -5.630 -3.110 +UXM H2 H2 H H 0 1.856 -4.246 -3.073 +UXM H3 H3 H H 0 0.305 -4.282 -3.388 +UXM H4 H4 H H 0 -0.115 -5.047 -1.207 +UXM H5 H5 H H 0 1.423 -5.013 -0.891 +UXM H6 H6 H H 0 -2.581 0.430 1.554 +UXM H7 H7 H H 0 -4.926 0.224 1.773 +UXM H8 H8 H H 0 -7.076 1.025 1.421 +UXM H9 H9 H H 0 -7.459 2.702 -0.133 +UXM H10 H10 H H 0 -5.688 3.584 -1.340 +UXM H11 H11 H H 0 -3.534 2.797 -1.004 +UXM H12 H12 H H 0 1.240 1.015 1.527 +UXM H13 H13 H H 0 2.664 0.870 2.201 +UXM H14 H14 H H 0 2.091 2.458 -0.107 +UXM H15 H15 H H 0 2.451 3.037 1.330 +UXM H16 H16 H H 0 4.653 2.365 1.164 +UXM H17 H17 H H 0 5.486 0.998 -0.481 +UXM H18 H18 H H 0 4.166 1.112 -1.356 +UXM H19 H19 H H 0 4.451 -0.406 1.042 +UXM H20 H20 H H 0 4.170 -0.971 -0.408 +UXM H21 H21 H H 0 -0.259 3.007 -0.227 +UXM H22 H22 H H 0 -0.988 1.969 -1.086 +UXM H23 H23 H H 0 4.040 3.516 -1.284 +UXM H24 H24 H H 0 5.293 3.640 -0.568 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +UXM C10 C(CC[6a]HS)(NHH)(O) +UXM C13 C[6a](C[6a]C[6a]H)2(CCHS){1|C<3>,2|H<1>} +UXM C01 C(CC[6a]HH)(H)3 +UXM C02 C(C[6a]C[6a]2)(CH3)(H)2 +UXM C03 C[6a](C[6a]C[6a]C)2(CCHH){1|N<2>,1|N<3>,1|S<2>} +UXM C04 C[6a](C[6a]C[6a]C)(C[6a]N[6a]S)(CN){1|C<2>,1|C<3>} +UXM C05 C(C[6a]C[6a]2)(N) +UXM C07 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC){1|C<3>,1|C<4>,1|N<3>} +UXM C09 C(C[6a]C[6a]2)(SC[6a])(CNO)(H) +UXM C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +UXM C15 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +UXM C16 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +UXM C17 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +UXM C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +UXM C20 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(N[6]C[6]2){1|C<3>,1|S<2>,3|C<4>,4|H<1>} +UXM C22 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,1|N<3>,3|H<1>} +UXM C23 C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +UXM C24 C[6](C[6]C[6]HH)2(NHH)(H){1|N<3>,4|H<1>} +UXM C26 C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +UXM C27 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,1|N<3>,3|H<1>} +UXM C28 C[6a](C[6a]N[6a]N[6])(C[6a]C[6a]C)(CN){1|C<2>,1|C<3>,2|C<4>} +UXM C29 C(C[6a]C[6a]2)(N) +UXM N06 N(CC[6a]) +UXM N11 N(CCO)(H)2 +UXM N19 N[6a](C[6a]C[6a]N[6])(C[6a]C[6a]S){1|C<3>,2|C<2>,2|C<4>} +UXM N21 N[6](C[6a]C[6a]N[6a])(C[6]C[6]HH)2{1|C<2>,1|C<4>,2|C<3>,4|H<1>} +UXM N25 N(C[6]C[6]2H)(H)2 +UXM N30 N(CC[6a]) +UXM O12 O(CCN) +UXM S08 S(C[6a]C[6a]N[6a])(CC[6a]CH) +UXM H1 H(CCHH) +UXM H2 H(CCHH) +UXM H3 H(CCHH) +UXM H4 H(CC[6a]CH) +UXM H5 H(CC[6a]CH) +UXM H6 H(CC[6a]CS) +UXM H7 H(C[6a]C[6a]2) +UXM H8 H(C[6a]C[6a]2) +UXM H9 H(C[6a]C[6a]2) +UXM H10 H(C[6a]C[6a]2) +UXM H11 H(C[6a]C[6a]2) +UXM H12 H(C[6]C[6]N[6]H) +UXM H13 H(C[6]C[6]N[6]H) +UXM H14 H(C[6]C[6]2H) +UXM H15 H(C[6]C[6]2H) +UXM H16 H(C[6]C[6]2N) +UXM H17 H(C[6]C[6]2H) +UXM H18 H(C[6]C[6]2H) +UXM H19 H(C[6]C[6]N[6]H) +UXM H20 H(C[6]C[6]N[6]H) +UXM H21 H(NCH) +UXM H22 H(NCH) +UXM H23 H(NC[6]H) +UXM H24 H(NC[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -UXM C16 C17 DOUBLE y 1.374 0.0127 1.374 0.0127 -UXM C17 C18 SINGLE y 1.386 0.0100 1.386 0.0100 -UXM C15 C16 SINGLE y 1.376 0.0124 1.376 0.0124 +UXM C16 C17 DOUBLE y 1.375 0.0155 1.375 0.0155 +UXM C17 C18 SINGLE y 1.386 0.0131 1.386 0.0131 +UXM C15 C16 SINGLE y 1.376 0.0151 1.376 0.0151 UXM C13 C18 DOUBLE y 1.389 0.0100 1.389 0.0100 -UXM C10 O12 DOUBLE n 1.232 0.0104 1.232 0.0104 -UXM C14 C15 DOUBLE y 1.386 0.0100 1.386 0.0100 +UXM C10 O12 DOUBLE n 1.229 0.0152 1.229 0.0152 +UXM C14 C15 DOUBLE y 1.386 0.0131 1.386 0.0131 UXM C13 C14 SINGLE y 1.389 0.0100 1.389 0.0100 UXM C13 C09 SINGLE n 1.515 0.0100 1.515 0.0100 -UXM C10 N11 SINGLE n 1.323 0.0100 1.323 0.0100 -UXM C10 C09 SINGLE n 1.509 0.0200 1.509 0.0200 -UXM C09 S08 SINGLE n 1.809 0.0191 1.809 0.0191 -UXM C07 S08 SINGLE n 1.772 0.0127 1.772 0.0127 -UXM C05 N06 TRIPLE n 1.149 0.0200 1.149 0.0200 -UXM C04 C05 SINGLE n 1.440 0.0102 1.440 0.0102 -UXM C04 C07 SINGLE y 1.412 0.0116 1.412 0.0116 -UXM C07 N19 DOUBLE y 1.325 0.0125 1.325 0.0125 -UXM C03 C04 DOUBLE y 1.403 0.0100 1.403 0.0100 -UXM C24 N25 SINGLE n 1.474 0.0100 1.474 0.0100 -UXM C20 N19 SINGLE y 1.339 0.0118 1.339 0.0118 -UXM C24 C26 SINGLE n 1.516 0.0100 1.516 0.0100 -UXM C23 C24 SINGLE n 1.516 0.0100 1.516 0.0100 -UXM C26 C27 SINGLE n 1.512 0.0143 1.512 0.0143 -UXM C02 C03 SINGLE n 1.512 0.0100 1.512 0.0100 -UXM C03 C28 SINGLE y 1.403 0.0100 1.403 0.0100 -UXM C20 C28 DOUBLE y 1.425 0.0142 1.425 0.0142 -UXM C20 N21 SINGLE n 1.364 0.0191 1.364 0.0191 -UXM C22 C23 SINGLE n 1.512 0.0143 1.512 0.0143 +UXM C10 N11 SINGLE n 1.324 0.0120 1.324 0.0120 +UXM C10 C09 SINGLE n 1.515 0.0200 1.515 0.0200 +UXM C09 S08 SINGLE n 1.805 0.0200 1.805 0.0200 +UXM C07 S08 SINGLE n 1.760 0.0100 1.760 0.0100 +UXM C05 N06 TRIPLE n 1.143 0.0104 1.143 0.0104 +UXM C04 C05 SINGLE n 1.435 0.0100 1.435 0.0100 +UXM C04 C07 SINGLE y 1.405 0.0100 1.405 0.0100 +UXM C07 N19 DOUBLE y 1.331 0.0100 1.331 0.0100 +UXM C03 C04 DOUBLE y 1.405 0.0100 1.405 0.0100 +UXM C24 N25 SINGLE n 1.478 0.0100 1.478 0.0100 +UXM C20 N19 SINGLE y 1.339 0.0117 1.339 0.0117 +UXM C24 C26 SINGLE n 1.520 0.0100 1.520 0.0100 +UXM C23 C24 SINGLE n 1.520 0.0100 1.520 0.0100 +UXM C26 C27 SINGLE n 1.520 0.0100 1.520 0.0100 +UXM C02 C03 SINGLE n 1.514 0.0134 1.514 0.0134 +UXM C03 C28 SINGLE y 1.405 0.0100 1.405 0.0100 +UXM C20 C28 DOUBLE y 1.424 0.0100 1.424 0.0100 +UXM C20 N21 SINGLE n 1.351 0.0144 1.351 0.0144 +UXM C22 C23 SINGLE n 1.520 0.0100 1.520 0.0100 UXM C27 N21 SINGLE n 1.465 0.0100 1.465 0.0100 UXM C01 C02 SINGLE n 1.508 0.0200 1.508 0.0200 UXM C22 N21 SINGLE n 1.465 0.0100 1.465 0.0100 -UXM C28 C29 SINGLE n 1.440 0.0102 1.440 0.0102 -UXM C29 N30 TRIPLE n 1.149 0.0200 1.149 0.0200 -UXM C01 H1 SINGLE n 1.089 0.0100 0.972 0.0140 -UXM C01 H2 SINGLE n 1.089 0.0100 0.972 0.0140 -UXM C01 H3 SINGLE n 1.089 0.0100 0.972 0.0140 -UXM C02 H4 SINGLE n 1.089 0.0100 0.981 0.0138 -UXM C02 H5 SINGLE n 1.089 0.0100 0.981 0.0138 -UXM C09 H6 SINGLE n 1.089 0.0100 0.985 0.0101 -UXM C14 H7 SINGLE n 1.082 0.0130 0.944 0.0174 -UXM C15 H8 SINGLE n 1.082 0.0130 0.944 0.0175 -UXM C16 H9 SINGLE n 1.082 0.0130 0.944 0.0161 -UXM C17 H10 SINGLE n 1.082 0.0130 0.944 0.0175 -UXM C18 H11 SINGLE n 1.082 0.0130 0.944 0.0174 -UXM C22 H12 SINGLE n 1.089 0.0100 0.981 0.0110 -UXM C22 H13 SINGLE n 1.089 0.0100 0.981 0.0110 -UXM C23 H14 SINGLE n 1.089 0.0100 0.985 0.0100 -UXM C23 H15 SINGLE n 1.089 0.0100 0.985 0.0100 -UXM C24 H16 SINGLE n 1.089 0.0100 0.985 0.0200 -UXM C26 H17 SINGLE n 1.089 0.0100 0.985 0.0100 -UXM C26 H18 SINGLE n 1.089 0.0100 0.985 0.0100 -UXM C27 H19 SINGLE n 1.089 0.0100 0.981 0.0110 -UXM C27 H20 SINGLE n 1.089 0.0100 0.981 0.0110 -UXM N11 H21 SINGLE n 1.016 0.0100 0.884 0.0200 -UXM N11 H22 SINGLE n 1.016 0.0100 0.884 0.0200 -UXM N25 H23 SINGLE n 1.036 0.0160 0.889 0.0200 -UXM N25 H24 SINGLE n 1.036 0.0160 0.889 0.0200 +UXM C28 C29 SINGLE n 1.434 0.0100 1.434 0.0100 +UXM C29 N30 TRIPLE n 1.143 0.0104 1.143 0.0104 +UXM C01 H1 SINGLE n 1.092 0.0100 0.970 0.0138 +UXM C01 H2 SINGLE n 1.092 0.0100 0.970 0.0138 +UXM C01 H3 SINGLE n 1.092 0.0100 0.970 0.0138 +UXM C02 H4 SINGLE n 1.092 0.0100 0.980 0.0136 +UXM C02 H5 SINGLE n 1.092 0.0100 0.980 0.0136 +UXM C09 H6 SINGLE n 1.092 0.0100 0.987 0.0200 +UXM C14 H7 SINGLE n 1.085 0.0150 0.944 0.0143 +UXM C15 H8 SINGLE n 1.085 0.0150 0.944 0.0180 +UXM C16 H9 SINGLE n 1.085 0.0150 0.944 0.0170 +UXM C17 H10 SINGLE n 1.085 0.0150 0.944 0.0180 +UXM C18 H11 SINGLE n 1.085 0.0150 0.944 0.0143 +UXM C22 H12 SINGLE n 1.092 0.0100 0.981 0.0155 +UXM C22 H13 SINGLE n 1.092 0.0100 0.981 0.0155 +UXM C23 H14 SINGLE n 1.092 0.0100 0.984 0.0200 +UXM C23 H15 SINGLE n 1.092 0.0100 0.984 0.0200 +UXM C24 H16 SINGLE n 1.092 0.0100 0.999 0.0100 +UXM C26 H17 SINGLE n 1.092 0.0100 0.984 0.0200 +UXM C26 H18 SINGLE n 1.092 0.0100 0.984 0.0200 +UXM C27 H19 SINGLE n 1.092 0.0100 0.981 0.0155 +UXM C27 H20 SINGLE n 1.092 0.0100 0.981 0.0155 +UXM N11 H21 SINGLE n 1.013 0.0120 0.887 0.0200 +UXM N11 H22 SINGLE n 1.013 0.0120 0.887 0.0200 +UXM N25 H23 SINGLE n 1.018 0.0520 0.886 0.0200 +UXM N25 H24 SINGLE n 1.018 0.0520 0.886 0.0200 loop_ _chem_comp_angle.comp_id @@ -148,103 +208,103 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -UXM O12 C10 N11 122.810 1.50 -UXM O12 C10 C09 121.299 3.00 -UXM N11 C10 C09 115.891 1.98 -UXM C18 C13 C14 118.472 1.50 -UXM C18 C13 C09 120.764 1.83 -UXM C14 C13 C09 120.764 1.83 -UXM C02 C01 H1 109.522 1.50 -UXM C02 C01 H2 109.522 1.50 -UXM C02 C01 H3 109.522 1.50 -UXM H1 C01 H2 109.417 1.50 -UXM H1 C01 H3 109.417 1.50 -UXM H2 C01 H3 109.417 1.50 -UXM C03 C02 C01 112.556 1.50 -UXM C03 C02 H4 109.144 1.50 -UXM C03 C02 H5 109.144 1.50 -UXM C01 C02 H4 108.760 1.50 -UXM C01 C02 H5 108.760 1.50 -UXM H4 C02 H5 107.696 1.50 -UXM C04 C03 C02 120.650 1.50 -UXM C04 C03 C28 118.701 1.50 -UXM C02 C03 C28 120.650 1.50 -UXM C05 C04 C07 119.917 1.50 -UXM C05 C04 C03 120.086 1.54 -UXM C07 C04 C03 119.997 1.50 -UXM N06 C05 C04 177.968 1.50 -UXM S08 C07 C04 120.815 2.83 -UXM S08 C07 N19 117.368 3.00 -UXM C04 C07 N19 121.817 1.50 -UXM C13 C09 C10 111.423 3.00 -UXM C13 C09 S08 111.115 3.00 -UXM C13 C09 H6 109.017 1.50 -UXM C10 C09 S08 111.968 3.00 -UXM C10 C09 H6 109.227 1.50 -UXM S08 C09 H6 109.066 1.50 -UXM C15 C14 C13 120.817 1.50 -UXM C15 C14 H7 119.591 1.50 -UXM C13 C14 H7 119.592 1.50 -UXM C16 C15 C14 120.059 1.50 -UXM C16 C15 H8 120.016 1.50 -UXM C14 C15 H8 119.925 1.50 -UXM C17 C16 C15 119.777 1.50 -UXM C17 C16 H9 120.112 1.50 -UXM C15 C16 H9 120.112 1.50 -UXM C16 C17 C18 120.059 1.50 -UXM C16 C17 H10 120.016 1.50 -UXM C18 C17 H10 119.925 1.50 -UXM C17 C18 C13 120.817 1.50 -UXM C17 C18 H11 119.591 1.50 -UXM C13 C18 H11 119.592 1.50 -UXM N19 C20 C28 120.924 1.50 -UXM N19 C20 N21 118.104 1.50 -UXM C28 C20 N21 120.972 1.50 -UXM C23 C22 N21 110.478 1.50 -UXM C23 C22 H12 109.565 1.50 -UXM C23 C22 H13 109.565 1.50 -UXM N21 C22 H12 109.264 1.50 -UXM N21 C22 H13 109.264 1.50 -UXM H12 C22 H13 108.202 1.50 -UXM C24 C23 C22 111.123 1.86 +UXM O12 C10 N11 122.785 1.50 +UXM O12 C10 C09 121.128 3.00 +UXM N11 C10 C09 116.087 3.00 +UXM C18 C13 C14 118.604 1.50 +UXM C18 C13 C09 120.698 2.23 +UXM C14 C13 C09 120.698 2.23 +UXM C02 C01 H1 109.502 1.50 +UXM C02 C01 H2 109.502 1.50 +UXM C02 C01 H3 109.502 1.50 +UXM H1 C01 H2 109.418 1.57 +UXM H1 C01 H3 109.418 1.57 +UXM H2 C01 H3 109.418 1.57 +UXM C03 C02 C01 112.482 2.48 +UXM C03 C02 H4 109.122 1.50 +UXM C03 C02 H5 109.122 1.50 +UXM C01 C02 H4 108.757 1.50 +UXM C01 C02 H5 108.757 1.50 +UXM H4 C02 H5 107.653 1.50 +UXM C04 C03 C02 120.625 1.50 +UXM C04 C03 C28 118.749 2.11 +UXM C02 C03 C28 120.625 1.50 +UXM C05 C04 C07 120.263 1.50 +UXM C05 C04 C03 119.704 1.81 +UXM C07 C04 C03 120.033 2.35 +UXM N06 C05 C04 180.000 3.00 +UXM S08 C07 C04 118.674 1.50 +UXM S08 C07 N19 119.082 3.00 +UXM C04 C07 N19 122.244 1.50 +UXM C13 C09 C10 110.587 1.50 +UXM C13 C09 S08 110.529 3.00 +UXM C13 C09 H6 109.065 1.85 +UXM C10 C09 S08 111.514 3.00 +UXM C10 C09 H6 108.591 2.75 +UXM S08 C09 H6 109.202 1.69 +UXM C15 C14 C13 120.435 1.50 +UXM C15 C14 H7 119.808 1.50 +UXM C13 C14 H7 119.757 1.50 +UXM C16 C15 C14 120.278 1.50 +UXM C16 C15 H8 119.916 1.50 +UXM C14 C15 H8 119.806 1.50 +UXM C17 C16 C15 119.970 1.50 +UXM C17 C16 H9 120.015 1.50 +UXM C15 C16 H9 120.015 1.50 +UXM C16 C17 C18 120.278 1.50 +UXM C16 C17 H10 119.916 1.50 +UXM C18 C17 H10 119.806 1.50 +UXM C17 C18 C13 120.435 1.50 +UXM C17 C18 H11 119.808 1.50 +UXM C13 C18 H11 119.757 1.50 +UXM N19 C20 C28 120.232 1.94 +UXM N19 C20 N21 116.998 1.50 +UXM C28 C20 N21 122.770 3.00 +UXM C23 C22 N21 110.495 1.50 +UXM C23 C22 H12 109.575 1.50 +UXM C23 C22 H13 109.575 1.50 +UXM N21 C22 H12 109.483 1.50 +UXM N21 C22 H13 109.483 1.50 +UXM H12 C22 H13 108.210 1.50 +UXM C24 C23 C22 111.198 2.51 UXM C24 C23 H14 109.498 1.50 UXM C24 C23 H15 109.498 1.50 -UXM C22 C23 H14 109.491 1.50 -UXM C22 C23 H15 109.491 1.50 -UXM H14 C23 H15 108.048 1.50 -UXM N25 C24 C26 110.671 1.99 -UXM N25 C24 C23 110.671 1.99 -UXM N25 C24 H16 108.366 1.50 -UXM C26 C24 C23 110.769 1.50 -UXM C26 C24 H16 107.655 1.50 -UXM C23 C24 H16 107.655 1.50 -UXM C24 C26 C27 111.123 1.86 +UXM C22 C23 H14 109.424 1.50 +UXM C22 C23 H15 109.424 1.50 +UXM H14 C23 H15 108.077 1.50 +UXM N25 C24 C26 110.027 1.50 +UXM N25 C24 C23 110.027 1.50 +UXM N25 C24 H16 108.015 1.76 +UXM C26 C24 C23 110.630 1.50 +UXM C26 C24 H16 109.136 1.50 +UXM C23 C24 H16 109.136 1.50 +UXM C24 C26 C27 111.198 2.51 UXM C24 C26 H17 109.498 1.50 UXM C24 C26 H18 109.498 1.50 -UXM C27 C26 H17 109.491 1.50 -UXM C27 C26 H18 109.491 1.50 -UXM H17 C26 H18 108.048 1.50 -UXM C26 C27 N21 110.478 1.50 -UXM C26 C27 H19 109.565 1.50 -UXM C26 C27 H20 109.565 1.50 -UXM N21 C27 H19 109.264 1.50 -UXM N21 C27 H20 109.264 1.50 -UXM H19 C27 H20 108.202 1.50 -UXM C03 C28 C20 119.997 1.50 -UXM C03 C28 C29 120.091 1.54 -UXM C20 C28 C29 119.912 2.59 -UXM C28 C29 N30 177.968 1.50 -UXM C10 N11 H21 119.958 1.85 -UXM C10 N11 H22 119.958 1.85 -UXM H21 N11 H22 120.084 2.38 -UXM C07 N19 C20 118.563 1.50 -UXM C20 N21 C27 123.295 1.63 -UXM C20 N21 C22 123.295 1.63 -UXM C27 N21 C22 113.410 1.54 -UXM C24 N25 H23 108.817 2.19 -UXM C24 N25 H24 108.817 2.19 -UXM H23 N25 H24 108.673 3.00 -UXM C09 S08 C07 120.000 3.00 +UXM C27 C26 H17 109.424 1.50 +UXM C27 C26 H18 109.424 1.50 +UXM H17 C26 H18 108.077 1.50 +UXM C26 C27 N21 110.495 1.50 +UXM C26 C27 H19 109.575 1.50 +UXM C26 C27 H20 109.575 1.50 +UXM N21 C27 H19 109.483 1.50 +UXM N21 C27 H20 109.483 1.50 +UXM H19 C27 H20 108.210 1.50 +UXM C03 C28 C20 120.033 2.35 +UXM C03 C28 C29 118.707 1.81 +UXM C20 C28 C29 121.260 3.00 +UXM C28 C29 N30 180.000 3.00 +UXM C10 N11 H21 119.894 3.00 +UXM C10 N11 H22 119.894 3.00 +UXM H21 N11 H22 120.211 3.00 +UXM C07 N19 C20 118.709 1.50 +UXM C20 N21 C27 123.131 3.00 +UXM C20 N21 C22 123.131 3.00 +UXM C27 N21 C22 113.737 1.55 +UXM C24 N25 H23 110.199 3.00 +UXM C24 N25 H24 110.199 3.00 +UXM H23 N25 H24 108.175 3.00 +UXM C09 S08 C07 102.782 3.00 loop_ _chem_comp_tor.comp_id @@ -256,35 +316,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -UXM sp2_sp2_3 O12 C10 N11 H21 0.000 5.0 2 -UXM sp2_sp3_14 O12 C10 C09 S08 120.000 10.0 6 -UXM const_29 C14 C15 C16 C17 0.000 10.0 2 -UXM const_25 C15 C16 C17 C18 0.000 10.0 2 -UXM const_21 C16 C17 C18 C13 0.000 10.0 2 -UXM const_14 N19 C20 C28 C29 180.000 10.0 2 -UXM const_11 C28 C20 N19 C07 0.000 10.0 2 -UXM sp2_sp2_9 N19 C20 N21 C27 0.000 5.0 2 -UXM sp3_sp3_1 N21 C22 C23 C24 60.000 10.0 3 -UXM sp2_sp3_28 C20 N21 C22 C23 180.000 10.0 6 -UXM sp3_sp3_11 C22 C23 C24 N25 60.000 10.0 3 -UXM sp3_sp3_25 N25 C24 C26 C27 180.000 10.0 3 -UXM sp3_sp3_42 C26 C24 N25 H23 60.000 10.0 3 -UXM sp3_sp3_28 C24 C26 C27 N21 -60.000 10.0 3 -UXM sp2_sp3_4 C20 N21 C27 C26 180.000 10.0 6 -UXM const_19 C09 C13 C18 C17 180.000 10.0 2 -UXM sp2_sp3_7 C18 C13 C09 C10 150.000 10.0 6 -UXM const_39 C09 C13 C14 C15 180.000 10.0 2 -UXM other_tor_3 N30 C29 C28 C03 90.000 10.0 1 -UXM sp3_sp3_46 H1 C01 C02 C03 180.000 10.0 3 -UXM sp2_sp3_20 C04 C03 C02 C01 -90.000 10.0 6 -UXM const_44 C02 C03 C28 C29 0.000 10.0 2 -UXM const_sp2_sp2_4 C02 C03 C04 C05 0.000 5.0 2 -UXM other_tor_1 N06 C05 C04 C07 90.000 10.0 1 -UXM const_sp2_sp2_8 C05 C04 C07 S08 0.000 5.0 2 -UXM const_10 S08 C07 N19 C20 180.000 10.0 2 -UXM sp2_sp2_5 C04 C07 S08 C09 180.000 5.0 2 -UXM sp3_sp3_38 C10 C09 S08 C07 -60.000 10.0 3 -UXM const_33 C13 C14 C15 C16 0.000 10.0 2 +UXM sp2_sp2_1 O12 C10 N11 H21 0.000 5.0 2 +UXM sp2_sp3_1 O12 C10 C09 S08 120.000 20.0 6 +UXM const_0 C14 C15 C16 C17 0.000 0.0 1 +UXM const_1 C15 C16 C17 C18 0.000 0.0 1 +UXM const_2 C16 C17 C18 C13 0.000 0.0 1 +UXM const_3 N19 C20 C28 C29 180.000 0.0 1 +UXM const_4 C28 C20 N19 C07 0.000 0.0 1 +UXM sp2_sp2_2 N19 C20 N21 C27 0.000 5.0 2 +UXM sp3_sp3_1 N21 C22 C23 C24 60.000 10.0 3 +UXM sp2_sp3_2 C20 N21 C22 C23 180.000 20.0 6 +UXM sp3_sp3_2 C22 C23 C24 N25 60.000 10.0 3 +UXM sp3_sp3_3 N25 C24 C26 C27 180.000 10.0 3 +UXM sp3_sp3_4 C26 C24 N25 H23 60.000 10.0 3 +UXM sp3_sp3_5 C24 C26 C27 N21 -60.000 10.0 3 +UXM sp2_sp3_3 C20 N21 C27 C26 180.000 20.0 6 +UXM const_5 C09 C13 C18 C17 180.000 0.0 1 +UXM sp2_sp3_4 C18 C13 C09 C10 150.000 20.0 6 +UXM const_6 C09 C13 C14 C15 180.000 0.0 1 +UXM sp3_sp3_6 H1 C01 C02 C03 180.000 10.0 3 +UXM sp2_sp3_5 C04 C03 C02 C01 -90.000 20.0 6 +UXM const_7 C02 C03 C28 C29 0.000 0.0 1 +UXM const_8 C02 C03 C04 C05 0.000 0.0 1 +UXM const_9 C05 C04 C07 S08 0.000 0.0 1 +UXM const_10 S08 C07 N19 C20 180.000 0.0 1 +UXM sp2_sp2_3 C04 C07 S08 C09 180.000 5.0 2 +UXM sp2_sp3_6 C10 C09 S08 C07 -60.000 20.0 3 +UXM const_11 C13 C14 C15 C16 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -311,9 +369,9 @@ UXM plan-1 C17 0.020 UXM plan-1 C18 0.020 UXM plan-1 H10 0.020 UXM plan-1 H11 0.020 -UXM plan-1 H7 0.020 -UXM plan-1 H8 0.020 -UXM plan-1 H9 0.020 +UXM plan-1 H7 0.020 +UXM plan-1 H8 0.020 +UXM plan-1 H9 0.020 UXM plan-2 C02 0.020 UXM plan-2 C03 0.020 UXM plan-2 C04 0.020 @@ -338,26 +396,50 @@ UXM plan-5 C22 0.020 UXM plan-5 C27 0.020 UXM plan-5 N21 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +UXM ring-1 C13 YES +UXM ring-1 C14 YES +UXM ring-1 C15 YES +UXM ring-1 C16 YES +UXM ring-1 C17 YES +UXM ring-1 C18 YES +UXM ring-2 C03 YES +UXM ring-2 C04 YES +UXM ring-2 C07 YES +UXM ring-2 C20 YES +UXM ring-2 C28 YES +UXM ring-2 N19 YES +UXM ring-3 C22 NO +UXM ring-3 C23 NO +UXM ring-3 C24 NO +UXM ring-3 C26 NO +UXM ring-3 C27 NO +UXM ring-3 N21 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -UXM SMILES ACDLabs 12.01 C(C(c1ccccc1)Sc3c(c(CC)c(c(N2CCC(CC2)N)n3)C#N)C#N)(N)=O -UXM InChI InChI 1.03 InChI=1S/C22H24N6OS/c1-2-16-17(12-23)21(28-10-8-15(25)9-11-28)27-22(18(16)13-24)30-19(20(26)29)14-6-4-3-5-7-14/h3-7,15,19H,2,8-11,25H2,1H3,(H2,26,29)/t19-/m1/s1 -UXM InChIKey InChI 1.03 KNKHRZYILDZLRE-LJQANCHMSA-N -UXM SMILES_CANONICAL CACTVS 3.385 CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N3CCC(N)CC3)c1C#N -UXM SMILES CACTVS 3.385 CCc1c(C#N)c(S[CH](C(N)=O)c2ccccc2)nc(N3CCC(N)CC3)c1C#N -UXM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CCc1c(c(nc(c1C#N)S[C@H](c2ccccc2)C(=O)N)N3CCC(CC3)N)C#N -UXM SMILES "OpenEye OEToolkits" 2.0.7 CCc1c(c(nc(c1C#N)SC(c2ccccc2)C(=O)N)N3CCC(CC3)N)C#N +UXM SMILES ACDLabs 12.01 "C(C(c1ccccc1)Sc3c(c(CC)c(c(N2CCC(CC2)N)n3)C#N)C#N)(N)=O" +UXM InChI InChI 1.03 "InChI=1S/C22H24N6OS/c1-2-16-17(12-23)21(28-10-8-15(25)9-11-28)27-22(18(16)13-24)30-19(20(26)29)14-6-4-3-5-7-14/h3-7,15,19H,2,8-11,25H2,1H3,(H2,26,29)/t19-/m1/s1" +UXM InChIKey InChI 1.03 KNKHRZYILDZLRE-LJQANCHMSA-N +UXM SMILES_CANONICAL CACTVS 3.385 "CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N3CCC(N)CC3)c1C#N" +UXM SMILES CACTVS 3.385 "CCc1c(C#N)c(S[CH](C(N)=O)c2ccccc2)nc(N3CCC(N)CC3)c1C#N" +UXM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1c(c(nc(c1C#N)S[C@H](c2ccccc2)C(=O)N)N3CCC(CC3)N)C#N" +UXM SMILES "OpenEye OEToolkits" 2.0.7 "CCc1c(c(nc(c1C#N)SC(c2ccccc2)C(=O)N)N3CCC(CC3)N)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -UXM acedrg 243 "dictionary generator" -UXM acedrg_database 11 "data source" -UXM rdkit 2017.03.2 "Chemoinformatics tool" -UXM refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UXM acedrg 326 "dictionary generator" +UXM acedrg_database 12 "data source" +UXM rdkit 2023.03.3 "Chemoinformatics tool" +UXM servalcat 0.4.120 'optimization tool' diff --git a/u/UYS.cif b/u/UYS.cif index 86c33397e..dd4fc886c 100644 --- a/u/UYS.cif +++ b/u/UYS.cif @@ -7,112 +7,159 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -UYS UYS 3-amino-N-(diaminomethylidene)-5-(dimethylamino)-6-(phenylethynyl)pyrazine-2-carboxamide NON-POLYMER 41 24 . +UYS UYS "3-amino-N-(diaminomethylidene)-5-(dimethylamino)-6-(phenylethynyl)pyrazine-2-carboxamide" NON-POLYMER 41 24 . data_comp_UYS loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -UYS CAA C CR6 0 3.181 -6.911 14.774 -UYS CAB C CR6 0 2.433 -6.975 15.998 -UYS CAD C CR6 0 0.458 -6.814 14.775 -UYS CAE C CR6 0 1.215 -6.752 13.547 -UYS CAG C C 0 0.594 -6.620 12.188 -UYS CAI C C 0 0.947 -6.903 9.789 -UYS CAQ C CSP 0 4.617 -6.961 14.757 -UYS CAR C CSP 0 5.813 -6.939 14.724 -UYS CAS C CR6 0 7.249 -6.960 14.688 -UYS CAT C CR16 0 7.989 -7.099 15.865 -UYS CAU C CR16 0 9.374 -7.118 15.824 -UYS CAV C CR16 0 10.037 -6.999 14.619 -UYS CAW C CR16 0 9.318 -6.861 13.447 -UYS CAX C CR16 0 7.932 -6.840 13.475 -UYS NAC N NRD6 0 1.089 -6.925 15.961 -UYS NAF N NRD6 0 2.558 -6.797 13.585 -UYS NAH N N 0 1.315 -7.045 11.088 -UYS NAJ N NH2 0 -0.173 -6.294 9.370 -UYS NAK N NH2 0 1.770 -7.396 8.856 -UYS NAM N NH2 0 -0.876 -6.767 14.769 -UYS NAN N N 0 3.026 -7.086 17.214 -UYS OAL O O 0 -0.528 -6.110 12.096 -UYS C01 C CH3 0 3.825 -6.011 17.779 -UYS C02 C CH3 0 2.878 -8.280 18.030 -UYS H04 H H 0 7.544 -7.181 16.691 -UYS H05 H H 0 9.866 -7.213 16.624 -UYS H03 H H 0 10.981 -7.013 14.595 -UYS H02 H H 0 9.772 -6.779 12.623 -UYS H01 H H 0 7.450 -6.745 12.673 -UYS HAZ H H 0 -0.743 -5.956 9.948 -UYS HAJ H H 0 -0.345 -6.227 8.508 -UYS HAK H H 0 2.514 -7.804 9.097 -UYS HA1 H H 0 1.576 -7.316 8.000 -UYS HAM H H 0 -1.292 -6.149 15.232 -UYS HA0 H H 0 -1.331 -7.354 14.302 -UYS H10 H H 0 3.826 -5.246 17.180 -UYS H11 H H 0 4.738 -6.317 17.907 -UYS H09 H H 0 3.455 -5.746 18.637 -UYS H12 H H 0 2.280 -8.910 17.593 -UYS H13 H H 0 2.510 -8.038 18.896 -UYS H08 H H 0 3.745 -8.698 18.157 +UYS CAA C1 C CR6 0 3.209 -7.040 14.749 +UYS CAB C2 C CR6 0 2.471 -7.086 16.001 +UYS CAD C3 C CR6 0 0.514 -6.996 14.698 +UYS CAE C4 C CR6 0 1.262 -7.002 13.500 +UYS CAG C5 C C 0 0.645 -6.973 12.120 +UYS CAI C6 C C 0 1.162 -6.942 9.725 +UYS CAQ C7 C CSP 0 4.641 -7.097 14.687 +UYS CAR C8 C CSP 0 5.837 -7.126 14.654 +UYS CAS C9 C CR6 0 7.273 -7.139 14.663 +UYS CAT C10 C CR16 0 7.970 -7.200 15.868 +UYS CAU C11 C CR16 0 9.352 -7.210 15.874 +UYS CAV C12 C CR16 0 10.052 -7.158 14.691 +UYS CAW C13 C CR16 0 9.377 -7.096 13.495 +UYS CAX C14 C CR16 0 7.994 -7.085 13.473 +UYS NAC N1 N N20 0 1.129 -7.015 15.902 +UYS NAF N2 N N20 0 2.605 -7.032 13.553 +UYS NAH N3 N N20 0 1.472 -6.965 11.032 +UYS NAJ N4 N NH2 0 -0.111 -6.931 9.242 +UYS NAK N5 N NH2 0 2.181 -6.931 8.832 +UYS NAM N6 N NH2 0 -0.829 -6.965 14.720 +UYS NAN N7 N NH0 0 2.971 -7.066 17.324 +UYS OAL O1 O O 0 -0.583 -6.958 12.001 +UYS C01 C15 C CH3 0 4.223 -6.433 17.741 +UYS C02 C16 C CH3 0 2.281 -7.772 18.406 +UYS H04 H04 H H 0 7.496 -7.236 16.683 +UYS H05 H05 H H 0 9.818 -7.252 16.695 +UYS H03 H03 H H 0 10.996 -7.165 14.700 +UYS H02 H02 H H 0 9.859 -7.060 12.683 +UYS H01 H01 H H 0 7.538 -7.043 12.649 +UYS HAZ HAZ H H 0 -0.256 -6.916 8.370 +UYS HAJ HAJ H H 0 -0.804 -6.938 9.790 +UYS HAK HAK H H 0 2.019 -6.916 7.962 +UYS HA1 HA1 H H 0 3.018 -6.937 9.118 +UYS HAM HAM H H 0 -1.248 -6.963 15.490 +UYS HA0 HA0 H H 0 -1.298 -6.946 13.984 +UYS H10 H10 H H 0 4.476 -5.752 17.096 +UYS H11 H11 H H 0 4.928 -7.103 17.795 +UYS H09 H09 H H 0 4.114 -6.004 18.611 +UYS H12 H12 H H 0 1.632 -8.398 18.040 +UYS H13 H13 H H 0 1.817 -7.130 18.973 +UYS H08 H08 H H 0 2.919 -8.277 18.944 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +UYS CAA C[6a](C[6a]N[6a]N)(N[6a]C[6a])(CC){2|C<3>} +UYS CAB C[6a](C[6a]N[6a]C)(N[6a]C[6a])(NCC){1|C<3>,1|N<3>} +UYS CAD C[6a](C[6a]N[6a]C)(N[6a]C[6a])(NHH){1|C<3>,1|N<3>} +UYS CAE C[6a](C[6a]N[6a]N)(N[6a]C[6a])(CNO){1|C<2>,1|C<3>} +UYS CAG C(C[6a]C[6a]N[6a])(NC)(O) +UYS CAI C(NHH)2(NC) +UYS CAQ C(C[6a]C[6a]N[6a])(CC[6a]) +UYS CAR C(C[6a]C[6a]2)(CC[6a]) +UYS CAS C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +UYS CAT C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +UYS CAU C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +UYS CAV C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +UYS CAW C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +UYS CAX C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +UYS NAC N[6a](C[6a]C[6a]N)2{1|C<2>,1|C<3>,1|N<2>} +UYS NAF N[6a](C[6a]C[6a]C)2{1|N<2>,2|N<3>} +UYS NAH N(CC[6a]O)(CNN) +UYS NAJ N(CNN)(H)2 +UYS NAK N(CNN)(H)2 +UYS NAM N(C[6a]C[6a]N[6a])(H)2 +UYS NAN N(C[6a]C[6a]N[6a])(CH3)2 +UYS OAL O(CC[6a]N) +UYS C01 C(NC[6a]C)(H)3 +UYS C02 C(NC[6a]C)(H)3 +UYS H04 H(C[6a]C[6a]2) +UYS H05 H(C[6a]C[6a]2) +UYS H03 H(C[6a]C[6a]2) +UYS H02 H(C[6a]C[6a]2) +UYS H01 H(C[6a]C[6a]2) +UYS HAZ H(NCH) +UYS HAJ H(NCH) +UYS HAK H(NCH) +UYS HA1 H(NCH) +UYS HAM H(NC[6a]H) +UYS HA0 H(NC[6a]H) +UYS H10 H(CHHN) +UYS H11 H(CHHN) +UYS H09 H(CHHN) +UYS H12 H(CHHN) +UYS H13 H(CHHN) +UYS H08 H(CHHN) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -UYS CAI NAK SINGLE n 1.330 0.0161 1.330 0.0161 -UYS CAI NAJ SINGLE n 1.330 0.0161 1.330 0.0161 -UYS CAI NAH DOUBLE n 1.338 0.0190 1.338 0.0190 -UYS CAG NAH SINGLE n 1.364 0.0200 1.364 0.0200 -UYS CAG OAL DOUBLE n 1.234 0.0129 1.234 0.0129 -UYS CAE CAG SINGLE n 1.488 0.0196 1.488 0.0196 -UYS CAW CAX DOUBLE y 1.383 0.0100 1.383 0.0100 -UYS CAV CAW SINGLE y 1.376 0.0135 1.376 0.0135 -UYS CAS CAX SINGLE y 1.393 0.0111 1.393 0.0111 -UYS CAE NAF DOUBLE y 1.341 0.0100 1.341 0.0100 -UYS CAD CAE SINGLE y 1.428 0.0186 1.428 0.0186 -UYS CAA NAF SINGLE y 1.343 0.0113 1.343 0.0113 -UYS CAU CAV DOUBLE y 1.376 0.0124 1.376 0.0124 -UYS CAR CAS SINGLE n 1.437 0.0100 1.437 0.0100 -UYS CAS CAT DOUBLE y 1.393 0.0111 1.393 0.0111 -UYS CAQ CAR TRIPLE n 1.197 0.0100 1.197 0.0100 -UYS CAA CAQ SINGLE n 1.436 0.0100 1.436 0.0100 -UYS CAD NAM SINGLE n 1.334 0.0147 1.334 0.0147 -UYS CAD NAC DOUBLE y 1.342 0.0115 1.342 0.0115 -UYS CAA CAB DOUBLE y 1.419 0.0173 1.419 0.0173 -UYS CAT CAU SINGLE y 1.383 0.0100 1.383 0.0100 -UYS CAB NAC SINGLE y 1.341 0.0100 1.341 0.0100 -UYS CAB NAN SINGLE n 1.354 0.0110 1.354 0.0110 -UYS NAN C01 SINGLE n 1.452 0.0100 1.452 0.0100 -UYS NAN C02 SINGLE n 1.452 0.0100 1.452 0.0100 -UYS CAT H04 SINGLE n 1.082 0.0130 0.941 0.0168 -UYS CAU H05 SINGLE n 1.082 0.0130 0.944 0.0150 -UYS CAV H03 SINGLE n 1.082 0.0130 0.944 0.0161 -UYS CAW H02 SINGLE n 1.082 0.0130 0.944 0.0150 -UYS CAX H01 SINGLE n 1.082 0.0130 0.941 0.0168 -UYS NAJ HAZ SINGLE n 1.016 0.0100 0.881 0.0200 -UYS NAJ HAJ SINGLE n 1.016 0.0100 0.881 0.0200 -UYS NAK HAK SINGLE n 1.016 0.0100 0.881 0.0200 -UYS NAK HA1 SINGLE n 1.016 0.0100 0.881 0.0200 -UYS NAM HAM SINGLE n 1.016 0.0100 0.877 0.0200 -UYS NAM HA0 SINGLE n 1.016 0.0100 0.877 0.0200 -UYS C01 H10 SINGLE n 1.089 0.0100 0.971 0.0181 -UYS C01 H11 SINGLE n 1.089 0.0100 0.971 0.0181 -UYS C01 H09 SINGLE n 1.089 0.0100 0.971 0.0181 -UYS C02 H12 SINGLE n 1.089 0.0100 0.971 0.0181 -UYS C02 H13 SINGLE n 1.089 0.0100 0.971 0.0181 -UYS C02 H08 SINGLE n 1.089 0.0100 0.971 0.0181 +UYS CAI NAK SINGLE n 1.344 0.0200 1.344 0.0200 +UYS CAI NAJ SINGLE n 1.344 0.0200 1.344 0.0200 +UYS CAI NAH DOUBLE n 1.338 0.0100 1.338 0.0100 +UYS CAG NAH SINGLE n 1.357 0.0158 1.357 0.0158 +UYS CAG OAL DOUBLE n 1.232 0.0100 1.232 0.0100 +UYS CAE CAG SINGLE n 1.503 0.0132 1.503 0.0132 +UYS CAW CAX DOUBLE y 1.383 0.0124 1.383 0.0124 +UYS CAV CAW SINGLE y 1.375 0.0170 1.375 0.0170 +UYS CAS CAX SINGLE y 1.392 0.0124 1.392 0.0124 +UYS CAE NAF DOUBLE y 1.344 0.0126 1.344 0.0126 +UYS CAD CAE SINGLE y 1.400 0.0188 1.400 0.0188 +UYS CAA NAF SINGLE y 1.339 0.0116 1.339 0.0116 +UYS CAU CAV DOUBLE y 1.376 0.0151 1.376 0.0151 +UYS CAR CAS SINGLE n 1.436 0.0111 1.436 0.0111 +UYS CAS CAT DOUBLE y 1.392 0.0124 1.392 0.0124 +UYS CAQ CAR TRIPLE n 1.196 0.0100 1.196 0.0100 +UYS CAA CAQ SINGLE n 1.433 0.0100 1.433 0.0100 +UYS CAD NAM SINGLE n 1.340 0.0100 1.340 0.0100 +UYS CAD NAC DOUBLE y 1.351 0.0100 1.351 0.0100 +UYS CAA CAB DOUBLE y 1.423 0.0200 1.423 0.0200 +UYS CAT CAU SINGLE y 1.383 0.0124 1.383 0.0124 +UYS CAB NAC SINGLE y 1.344 0.0100 1.344 0.0100 +UYS CAB NAN SINGLE n 1.360 0.0200 1.360 0.0200 +UYS NAN C01 SINGLE n 1.455 0.0100 1.455 0.0100 +UYS NAN C02 SINGLE n 1.455 0.0100 1.455 0.0100 +UYS CAT H04 SINGLE n 1.085 0.0150 0.943 0.0163 +UYS CAU H05 SINGLE n 1.085 0.0150 0.945 0.0183 +UYS CAV H03 SINGLE n 1.085 0.0150 0.944 0.0170 +UYS CAW H02 SINGLE n 1.085 0.0150 0.945 0.0183 +UYS CAX H01 SINGLE n 1.085 0.0150 0.943 0.0163 +UYS NAJ HAZ SINGLE n 1.013 0.0120 0.884 0.0200 +UYS NAJ HAJ SINGLE n 1.013 0.0120 0.884 0.0200 +UYS NAK HAK SINGLE n 1.013 0.0120 0.884 0.0200 +UYS NAK HA1 SINGLE n 1.013 0.0120 0.884 0.0200 +UYS NAM HAM SINGLE n 1.013 0.0120 0.875 0.0200 +UYS NAM HA0 SINGLE n 1.013 0.0120 0.875 0.0200 +UYS C01 H10 SINGLE n 1.092 0.0100 0.973 0.0189 +UYS C01 H11 SINGLE n 1.092 0.0100 0.973 0.0189 +UYS C01 H09 SINGLE n 1.092 0.0100 0.973 0.0189 +UYS C02 H12 SINGLE n 1.092 0.0100 0.973 0.0189 +UYS C02 H13 SINGLE n 1.092 0.0100 0.973 0.0189 +UYS C02 H08 SINGLE n 1.092 0.0100 0.973 0.0189 loop_ _chem_comp_angle.comp_id @@ -121,71 +168,71 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -UYS NAF CAA CAQ 117.529 1.50 -UYS NAF CAA CAB 121.327 1.50 -UYS CAQ CAA CAB 121.144 1.50 -UYS CAA CAB NAC 120.136 1.50 -UYS CAA CAB NAN 121.474 2.27 -UYS NAC CAB NAN 118.390 1.50 -UYS CAE CAD NAM 120.881 2.27 -UYS CAE CAD NAC 120.542 1.50 -UYS NAM CAD NAC 118.576 1.55 -UYS CAG CAE NAF 116.191 1.88 -UYS CAG CAE CAD 123.267 2.46 -UYS NAF CAE CAD 120.542 1.50 -UYS NAH CAG OAL 122.503 2.21 -UYS NAH CAG CAE 118.369 2.78 -UYS OAL CAG CAE 119.128 1.64 -UYS NAK CAI NAJ 117.627 1.50 -UYS NAK CAI NAH 121.187 3.00 -UYS NAJ CAI NAH 121.187 3.00 -UYS CAR CAQ CAA 177.014 1.57 -UYS CAS CAR CAQ 177.778 1.75 -UYS CAX CAS CAR 120.667 1.50 -UYS CAX CAS CAT 118.666 1.50 -UYS CAR CAS CAT 120.667 1.50 -UYS CAS CAT CAU 120.307 1.50 -UYS CAS CAT H04 119.875 1.50 -UYS CAU CAT H04 119.818 1.50 -UYS CAV CAU CAT 120.334 1.50 -UYS CAV CAU H05 119.878 1.50 -UYS CAT CAU H05 119.787 1.50 -UYS CAW CAV CAU 120.052 1.50 -UYS CAW CAV H03 119.974 1.50 -UYS CAU CAV H03 119.974 1.50 -UYS CAX CAW CAV 120.334 1.50 -UYS CAX CAW H02 119.787 1.50 -UYS CAV CAW H02 119.878 1.50 -UYS CAW CAX CAS 120.307 1.50 -UYS CAW CAX H01 119.818 1.50 -UYS CAS CAX H01 119.875 1.50 -UYS CAD NAC CAB 118.733 1.50 -UYS CAE NAF CAA 118.719 1.50 -UYS CAI NAH CAG 120.529 2.14 -UYS CAI NAJ HAZ 119.924 2.22 -UYS CAI NAJ HAJ 119.924 2.22 -UYS HAZ NAJ HAJ 120.151 2.09 -UYS CAI NAK HAK 119.924 2.22 -UYS CAI NAK HA1 119.924 2.22 -UYS HAK NAK HA1 120.151 2.09 -UYS CAD NAM HAM 119.797 1.61 -UYS CAD NAM HA0 119.797 1.61 -UYS HAM NAM HA0 120.406 1.85 -UYS CAB NAN C01 121.530 1.50 -UYS CAB NAN C02 121.530 1.50 -UYS C01 NAN C02 116.939 1.50 -UYS NAN C01 H10 109.745 1.50 -UYS NAN C01 H11 109.745 1.50 -UYS NAN C01 H09 109.745 1.50 -UYS H10 C01 H11 109.352 1.56 -UYS H10 C01 H09 109.352 1.56 -UYS H11 C01 H09 109.352 1.56 -UYS NAN C02 H12 109.745 1.50 -UYS NAN C02 H13 109.745 1.50 -UYS NAN C02 H08 109.745 1.50 -UYS H12 C02 H13 109.352 1.56 -UYS H12 C02 H08 109.352 1.56 -UYS H13 C02 H08 109.352 1.56 +UYS NAF CAA CAQ 116.239 1.67 +UYS NAF CAA CAB 122.767 1.50 +UYS CAQ CAA CAB 120.993 1.50 +UYS CAA CAB NAC 118.869 1.50 +UYS CAA CAB NAN 123.980 3.00 +UYS NAC CAB NAN 117.151 1.50 +UYS CAE CAD NAM 122.098 1.50 +UYS CAE CAD NAC 120.791 1.50 +UYS NAM CAD NAC 117.111 1.50 +UYS CAG CAE NAF 116.942 1.50 +UYS CAG CAE CAD 122.499 3.00 +UYS NAF CAE CAD 120.560 1.50 +UYS NAH CAG OAL 123.094 3.00 +UYS NAH CAG CAE 116.923 3.00 +UYS OAL CAG CAE 119.983 1.74 +UYS NAK CAI NAJ 118.097 1.73 +UYS NAK CAI NAH 120.952 3.00 +UYS NAJ CAI NAH 120.952 3.00 +UYS CAR CAQ CAA 180.000 3.00 +UYS CAS CAR CAQ 180.000 3.00 +UYS CAX CAS CAR 120.618 1.50 +UYS CAX CAS CAT 118.763 1.50 +UYS CAR CAS CAT 120.618 1.50 +UYS CAS CAT CAU 120.207 1.50 +UYS CAS CAT H04 119.917 1.50 +UYS CAU CAT H04 119.876 1.50 +UYS CAV CAU CAT 120.377 1.50 +UYS CAV CAU H05 119.867 1.50 +UYS CAT CAU H05 119.757 1.50 +UYS CAW CAV CAU 120.069 1.50 +UYS CAW CAV H03 119.966 1.50 +UYS CAU CAV H03 119.966 1.50 +UYS CAX CAW CAV 120.377 1.50 +UYS CAX CAW H02 119.757 1.50 +UYS CAV CAW H02 119.867 1.50 +UYS CAW CAX CAS 120.207 1.50 +UYS CAW CAX H01 119.876 1.50 +UYS CAS CAX H01 119.917 1.50 +UYS CAD NAC CAB 118.942 1.50 +UYS CAE NAF CAA 118.071 1.50 +UYS CAI NAH CAG 121.015 3.00 +UYS CAI NAJ HAZ 119.749 3.00 +UYS CAI NAJ HAJ 119.749 3.00 +UYS HAZ NAJ HAJ 120.502 3.00 +UYS CAI NAK HAK 119.749 3.00 +UYS CAI NAK HA1 119.749 3.00 +UYS HAK NAK HA1 120.502 3.00 +UYS CAD NAM HAM 119.593 3.00 +UYS CAD NAM HA0 119.593 3.00 +UYS HAM NAM HA0 120.813 3.00 +UYS CAB NAN C01 121.499 3.00 +UYS CAB NAN C02 121.499 3.00 +UYS C01 NAN C02 117.001 3.00 +UYS NAN C01 H10 109.627 1.50 +UYS NAN C01 H11 109.627 1.50 +UYS NAN C01 H09 109.627 1.50 +UYS H10 C01 H11 109.349 2.63 +UYS H10 C01 H09 109.349 2.63 +UYS H11 C01 H09 109.349 2.63 +UYS NAN C02 H12 109.627 1.50 +UYS NAN C02 H13 109.627 1.50 +UYS NAN C02 H08 109.627 1.50 +UYS H12 C02 H13 109.349 2.63 +UYS H12 C02 H08 109.349 2.63 +UYS H13 C02 H08 109.349 2.63 loop_ _chem_comp_tor.comp_id @@ -197,30 +244,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -UYS const_40 CAQ CAA CAB NAN 0.000 10.0 2 -UYS const_sp2_sp2_2 CAQ CAA NAF CAE 180.000 5.0 2 -UYS other_tor_4 CAR CAQ CAA NAF 90.000 10.0 1 -UYS const_25 CAT CAU CAV CAW 0.000 10.0 2 -UYS const_21 CAU CAV CAW CAX 0.000 10.0 2 -UYS const_17 CAV CAW CAX CAS 0.000 10.0 2 -UYS const_12 NAN CAB NAC CAD 180.000 10.0 2 -UYS sp2_sp2_21 CAA CAB NAN C01 180.000 5.0 2 -UYS sp2_sp3_4 C02 NAN C01 H10 180.000 10.0 6 -UYS sp2_sp3_10 C01 NAN C02 H12 180.000 10.0 6 -UYS const_10 NAM CAD NAC CAB 180.000 10.0 2 -UYS sp2_sp2_17 CAE CAD NAM HAM 180.000 5.0 2 -UYS const_sp2_sp2_8 NAM CAD CAE CAG 0.000 5.0 2 -UYS const_sp2_sp2_4 CAG CAE NAF CAA 180.000 5.0 2 -UYS sp2_sp2_15 NAF CAE CAG NAH 0.000 5.0 2 -UYS sp2_sp2_11 OAL CAG NAH CAI 180.000 5.0 2 -UYS sp2_sp2_9 NAK CAI NAH CAG 180.000 5.0 2 -UYS sp2_sp2_7 NAK CAI NAJ HAZ 0.000 5.0 2 -UYS sp2_sp2_3 NAJ CAI NAK HAK 0.000 5.0 2 -UYS other_tor_3 CAA CAQ CAR CAS 180.000 10.0 1 -UYS other_tor_1 CAQ CAR CAS CAX 90.000 10.0 1 -UYS const_15 CAR CAS CAX CAW 180.000 10.0 2 -UYS const_35 CAR CAS CAT CAU 180.000 10.0 2 -UYS const_29 CAS CAT CAU CAV 0.000 10.0 2 +UYS const_0 CAQ CAA CAB NAN 0.000 0.0 1 +UYS const_1 CAQ CAA NAF CAE 180.000 0.0 1 +UYS const_2 CAT CAU CAV CAW 0.000 0.0 1 +UYS const_3 CAU CAV CAW CAX 0.000 0.0 1 +UYS const_4 CAV CAW CAX CAS 0.000 0.0 1 +UYS const_5 NAN CAB NAC CAD 180.000 0.0 1 +UYS sp2_sp2_1 CAA CAB NAN C01 180.000 5.0 2 +UYS sp2_sp3_1 C02 NAN C01 H10 180.000 20.0 6 +UYS sp2_sp3_2 C01 NAN C02 H12 180.000 20.0 6 +UYS const_6 NAM CAD NAC CAB 180.000 0.0 1 +UYS sp2_sp2_2 CAE CAD NAM HAM 180.000 5.0 2 +UYS const_7 NAM CAD CAE CAG 0.000 0.0 1 +UYS const_8 CAG CAE NAF CAA 180.000 0.0 1 +UYS sp2_sp2_3 NAF CAE CAG NAH 0.000 5.0 2 +UYS sp2_sp2_4 OAL CAG NAH CAI 180.000 5.0 2 +UYS sp2_sp2_5 NAK CAI NAH CAG 180.000 5.0 2 +UYS sp2_sp2_6 NAK CAI NAJ HAZ 0.000 5.0 2 +UYS sp2_sp2_7 NAJ CAI NAK HAK 0.000 5.0 2 +UYS const_9 CAR CAS CAX CAW 180.000 0.0 1 +UYS const_10 CAR CAS CAT CAU 180.000 0.0 1 +UYS const_11 CAS CAT CAU CAV 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -274,26 +318,44 @@ UYS plan-8 C02 0.020 UYS plan-8 CAB 0.020 UYS plan-8 NAN 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +UYS ring-1 CAA YES +UYS ring-1 CAB YES +UYS ring-1 CAD YES +UYS ring-1 CAE YES +UYS ring-1 NAC YES +UYS ring-1 NAF YES +UYS ring-2 CAS YES +UYS ring-2 CAT YES +UYS ring-2 CAU YES +UYS ring-2 CAV YES +UYS ring-2 CAW YES +UYS ring-2 CAX YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -UYS SMILES ACDLabs 12.01 c1(c(N(C)C)nc(N)c(n1)C(\N=C(/N)N)=O)C#Cc2ccccc2 -UYS InChI InChI 1.03 InChI=1S/C16H17N7O/c1-23(2)14-11(9-8-10-6-4-3-5-7-10)20-12(13(17)21-14)15(24)22-16(18)19/h3-7H,1-2H3,(H2,17,21)(H4,18,19,22,24) -UYS InChIKey InChI 1.03 RQKKLGFFJIDEHC-UHFFFAOYSA-N -UYS SMILES_CANONICAL CACTVS 3.385 CN(C)c1nc(N)c(nc1C#Cc2ccccc2)C(=O)N=C(N)N -UYS SMILES CACTVS 3.385 CN(C)c1nc(N)c(nc1C#Cc2ccccc2)C(=O)N=C(N)N -UYS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CN(C)c1c(nc(c(n1)N)C(=O)N=C(N)N)C#Cc2ccccc2 -UYS SMILES "OpenEye OEToolkits" 2.0.7 CN(C)c1c(nc(c(n1)N)C(=O)N=C(N)N)C#Cc2ccccc2 +UYS SMILES ACDLabs 12.01 "c1(c(N(C)C)nc(N)c(n1)C(\N=C(/N)N)=O)C#Cc2ccccc2" +UYS InChI InChI 1.03 "InChI=1S/C16H17N7O/c1-23(2)14-11(9-8-10-6-4-3-5-7-10)20-12(13(17)21-14)15(24)22-16(18)19/h3-7H,1-2H3,(H2,17,21)(H4,18,19,22,24)" +UYS InChIKey InChI 1.03 RQKKLGFFJIDEHC-UHFFFAOYSA-N +UYS SMILES_CANONICAL CACTVS 3.385 "CN(C)c1nc(N)c(nc1C#Cc2ccccc2)C(=O)N=C(N)N" +UYS SMILES CACTVS 3.385 "CN(C)c1nc(N)c(nc1C#Cc2ccccc2)C(=O)N=C(N)N" +UYS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)c1c(nc(c(n1)N)C(=O)N=C(N)N)C#Cc2ccccc2" +UYS SMILES "OpenEye OEToolkits" 2.0.7 "CN(C)c1c(nc(c(n1)N)C(=O)N=C(N)N)C#Cc2ccccc2" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -UYS acedrg 243 "dictionary generator" -UYS acedrg_database 11 "data source" -UYS rdkit 2017.03.2 "Chemoinformatics tool" -UYS refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UYS acedrg 326 "dictionary generator" +UYS acedrg_database 12 "data source" +UYS rdkit 2023.03.3 "Chemoinformatics tool" +UYS servalcat 0.4.120 'optimization tool' diff --git a/v/V0Y.cif b/v/V0Y.cif index fc282afe0..a005aa4e2 100644 --- a/v/V0Y.cif +++ b/v/V0Y.cif @@ -7,144 +7,206 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -V0Y V0Y 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-1,6-dihydropyrimidin-4-yl]-2-fluorobenzonitrile NON-POLYMER 56 33 . +V0Y V0Y "4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-1,6-dihydropyrimidin-4-yl]-2-fluorobenzonitrile" NON-POLYMER 56 33 . data_comp_V0Y loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -V0Y N15 N NSP 0 -69.865 -31.752 -38.429 -V0Y C14 C CSP 0 -69.288 -32.585 -37.889 -V0Y C10 C CR6 0 -68.523 -33.619 -37.240 -V0Y C11 C CR6 0 -69.099 -34.413 -36.257 -V0Y F13 F F 0 -70.394 -34.220 -35.897 -V0Y C12 C CR16 0 -68.356 -35.408 -35.635 -V0Y C9 C CR16 0 -67.193 -33.824 -37.604 -V0Y C8 C CR16 0 -66.456 -34.817 -36.982 -V0Y C7 C CR6 0 -67.025 -35.620 -35.993 -V0Y C6 C CR6 0 -66.221 -36.685 -35.331 -V0Y C5 C CR6 0 -66.379 -38.065 -35.597 -V0Y C16 C CR6 0 -67.385 -38.567 -36.579 -V0Y C17 C CR16 0 -68.664 -38.936 -36.171 -V0Y C18 C CR6 0 -69.581 -39.397 -37.092 -V0Y F22 F F 0 -70.822 -39.751 -36.669 -V0Y C19 C CR6 0 -69.276 -39.514 -38.450 -V0Y O23 O O2 0 -70.265 -39.983 -39.262 -V0Y C24 C CH3 0 -70.406 -41.396 -39.372 -V0Y C20 C CR16 0 -67.998 -39.146 -38.855 -V0Y C21 C CR16 0 -67.073 -38.681 -37.933 -V0Y C4 C CR6 0 -65.561 -38.983 -34.909 -V0Y O25 O O 0 -65.631 -40.211 -35.079 -V0Y N1 N NRD6 0 -65.304 -36.250 -34.436 -V0Y C2 C CR6 0 -64.511 -37.131 -33.772 -V0Y N3 N NR6 0 -64.611 -38.503 -33.980 -V0Y C26 C CH3 0 -63.766 -39.483 -33.273 -V0Y N27 N NT 0 -63.587 -36.628 -32.863 -V0Y C28 C CH2 0 -63.951 -36.508 -31.443 -V0Y C29 C CH2 0 -62.722 -36.602 -30.560 -V0Y C30 C CH1 0 -61.673 -35.584 -30.967 -V0Y N33 N NT2 0 -60.456 -35.731 -30.149 -V0Y C31 C CH2 0 -61.347 -35.696 -32.445 -V0Y C32 C CH2 0 -62.602 -35.622 -33.293 -V0Y H1 H H 0 -68.743 -35.948 -34.968 -V0Y H2 H H 0 -66.795 -33.291 -38.269 -V0Y H3 H H 0 -65.556 -34.952 -37.231 -V0Y H4 H H 0 -68.900 -38.868 -35.262 -V0Y H5 H H 0 -70.594 -41.772 -38.496 -V0Y H6 H H 0 -69.583 -41.778 -39.719 -V0Y H7 H H 0 -71.138 -41.602 -39.976 -V0Y H8 H H 0 -67.762 -39.213 -39.766 -V0Y H9 H H 0 -66.210 -38.436 -38.232 -V0Y H10 H H 0 -63.158 -39.036 -32.667 -V0Y H11 H H 0 -63.250 -39.992 -33.920 -V0Y H12 H H 0 -64.330 -40.089 -32.765 -V0Y H13 H H 0 -64.396 -35.647 -31.290 -V0Y H14 H H 0 -64.579 -37.222 -31.201 -V0Y H15 H H 0 -62.342 -37.508 -30.625 -V0Y H16 H H 0 -62.981 -36.448 -29.622 -V0Y H17 H H 0 -62.048 -34.686 -30.810 -V0Y H18 H H 0 -59.882 -35.089 -30.371 -V0Y H19 H H 0 -60.084 -36.519 -30.327 -V0Y H21 H H 0 -60.889 -36.552 -32.614 -V0Y H22 H H 0 -60.736 -34.968 -32.701 -V0Y H23 H H 0 -62.994 -34.726 -33.216 -V0Y H24 H H 0 -62.367 -35.771 -34.234 +V0Y N15 N1 N NSP 0 0.730 6.573 3.666 +V0Y C14 C1 C CSP 0 0.638 5.581 3.104 +V0Y C10 C2 C CR6 0 0.523 4.334 2.398 +V0Y C11 C3 C CR6 0 1.197 3.212 2.846 +V0Y F13 F1 F F 0 1.961 3.317 3.955 +V0Y C12 C4 C CR16 0 1.124 1.996 2.194 +V0Y C9 C5 C CR16 0 -0.258 4.206 1.255 +V0Y C8 C6 C CR16 0 -0.344 2.992 0.599 +V0Y C7 C7 C CR6 0 0.319 1.860 1.070 +V0Y C6 C8 C CR6 0 0.211 0.579 0.310 +V0Y C5 C9 C CR6 0 1.250 -0.347 0.080 +V0Y C16 C10 C CR6 0 2.715 -0.048 0.253 +V0Y C17 C11 C CR16 0 3.275 1.122 -0.253 +V0Y C18 C12 C CR6 0 4.613 1.370 -0.115 +V0Y F22 F2 F F 0 5.110 2.543 -0.575 +V0Y C19 C13 C CR6 0 5.498 0.462 0.462 +V0Y O23 O1 O O 0 6.798 0.888 0.503 +V0Y C24 C14 C CH3 0 7.821 0.124 1.153 +V0Y C20 C15 C CR16 0 4.950 -0.731 0.930 +V0Y C21 C16 C CR16 0 3.598 -0.986 0.786 +V0Y C4 C17 C CR6 0 0.902 -1.575 -0.643 +V0Y O25 O2 O O 0 1.723 -2.429 -1.009 +V0Y N1 N2 N N20 0 -1.068 0.220 0.077 +V0Y C2 C18 C CR6 0 -1.429 -0.948 -0.473 +V0Y N3 N3 N NH0 0 -0.454 -1.844 -0.893 +V0Y C26 C19 C CH3 0 -0.753 -3.117 -1.574 +V0Y N27 N4 N NH0 0 -2.812 -1.103 -0.709 +V0Y C28 C20 C CH2 0 -3.627 -2.159 -0.078 +V0Y C29 C21 C CH2 0 -4.633 -2.752 -1.059 +V0Y C30 C22 C CH1 0 -5.502 -1.675 -1.705 +V0Y N33 N5 N N32 0 -6.370 -2.262 -2.753 +V0Y C31 C23 C CH2 0 -4.644 -0.562 -2.300 +V0Y C32 C24 C CH2 0 -3.609 -0.022 -1.317 +V0Y H1 H1 H H 0 1.587 1.250 2.534 +V0Y H2 H2 H H 0 -0.731 4.951 0.922 +V0Y H3 H3 H H 0 -0.876 2.927 -0.166 +V0Y H4 H4 H H 0 2.714 1.776 -0.643 +V0Y H5 H5 H H 0 7.587 -0.004 2.087 +V0Y H6 H6 H H 0 8.665 0.602 1.096 +V0Y H7 H7 H H 0 7.909 -0.739 0.718 +V0Y H8 H8 H H 0 5.502 -1.383 1.329 +V0Y H9 H9 H H 0 3.253 -1.798 1.124 +V0Y H10 H10 H H 0 -1.632 -3.085 -1.974 +V0Y H11 H11 H H 0 -0.701 -3.848 -0.938 +V0Y H12 H12 H H 0 -0.128 -3.263 -2.303 +V0Y H13 H13 H H 0 -4.107 -1.784 0.693 +V0Y H14 H14 H H 0 -3.044 -2.872 0.257 +V0Y H15 H15 H H 0 -5.210 -3.391 -0.583 +V0Y H16 H16 H H 0 -4.150 -3.246 -1.760 +V0Y H17 H17 H H 0 -6.100 -1.282 -1.008 +V0Y H18 H18 H H 0 -5.921 -2.688 -3.392 +V0Y H19 H19 H H 0 -6.979 -2.810 -2.411 +V0Y H21 H21 H H 0 -4.180 -0.903 -3.099 +V0Y H22 H22 H H 0 -5.229 0.176 -2.586 +V0Y H23 H23 H H 0 -3.013 0.596 -1.793 +V0Y H24 H24 H H 0 -4.065 0.487 -0.611 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +V0Y N15 N(CC[6a]) +V0Y C14 C(C[6a]C[6a]2)(N) +V0Y C10 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +V0Y C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|H<1>,2|C<3>} +V0Y F13 F(C[6a]C[6a]2) +V0Y C12 C[6a](C[6a]C[6a]2)(C[6a]C[6a]F)(H){1|C<2>,1|H<1>,1|N<2>,2|C<3>} +V0Y C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|F<1>,2|C<3>} +V0Y C8 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<2>,2|C<3>} +V0Y C7 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)2{1|F<1>,1|H<1>,4|C<3>} +V0Y C6 C[6a](C[6a]C[6a]2)2(N[6a]C[6a]){1|O<1>,2|H<1>,2|N<3>,4|C<3>} +V0Y C5 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]2)(C[6a]N[6a]O){1|C<4>,2|H<1>,5|C<3>} +V0Y C16 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|F<1>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,2|C<3>} +V0Y C17 C[6a](C[6a]C[6a]2)(C[6a]C[6a]F)(H){1|H<1>,1|O<2>,3|C<3>} +V0Y C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(F){1|H<1>,2|C<3>} +V0Y F22 F(C[6a]C[6a]2) +V0Y C19 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +V0Y O23 O(C[6a]C[6a]2)(CH3) +V0Y C24 C(OC[6a])(H)3 +V0Y C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|F<1>,2|C<3>} +V0Y C21 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +V0Y C4 C[6a](C[6a]C[6a]2)(N[6a]C[6a]C)(O){1|N<2>,1|N<3>,3|C<3>} +V0Y O25 O(C[6a]C[6a]N[6a]) +V0Y N1 N[6a](C[6a]N[6a]N[6])(C[6a]C[6a]2){3|C<4>,4|C<3>} +V0Y C2 C[6a](N[6a]C[6a]C)(N[6a]C[6a])(N[6]C[6]2){1|O<1>,2|C<3>,2|C<4>,4|H<1>} +V0Y N3 N[6a](C[6a]N[6a]N[6])(C[6a]C[6a]O)(CH3){2|C<3>,2|C<4>} +V0Y C26 C(N[6a]C[6a]2)(H)3 +V0Y N27 N[6](C[6a]N[6a]2)(C[6]C[6]HH)2{2|C<3>,2|C<4>,4|H<1>} +V0Y C28 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{1|C<4>,1|N<2>,2|N<3>,3|H<1>} +V0Y C29 C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +V0Y C30 C[6](C[6]C[6]HH)2(NHH)(H){1|N<3>,4|H<1>} +V0Y N33 N(C[6]C[6]2H)(H)2 +V0Y C31 C[6](C[6]C[6]HN)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +V0Y C32 C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(H)2{1|C<4>,1|N<2>,2|N<3>,3|H<1>} +V0Y H1 H(C[6a]C[6a]2) +V0Y H2 H(C[6a]C[6a]2) +V0Y H3 H(C[6a]C[6a]2) +V0Y H4 H(C[6a]C[6a]2) +V0Y H5 H(CHHO) +V0Y H6 H(CHHO) +V0Y H7 H(CHHO) +V0Y H8 H(C[6a]C[6a]2) +V0Y H9 H(C[6a]C[6a]2) +V0Y H10 H(CN[6a]HH) +V0Y H11 H(CN[6a]HH) +V0Y H12 H(CN[6a]HH) +V0Y H13 H(C[6]C[6]N[6]H) +V0Y H14 H(C[6]C[6]N[6]H) +V0Y H15 H(C[6]C[6]2H) +V0Y H16 H(C[6]C[6]2H) +V0Y H17 H(C[6]C[6]2N) +V0Y H18 H(NC[6]H) +V0Y H19 H(NC[6]H) +V0Y H21 H(C[6]C[6]2H) +V0Y H22 H(C[6]C[6]2H) +V0Y H23 H(C[6]C[6]N[6]H) +V0Y H24 H(C[6]C[6]N[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -V0Y O23 C24 SINGLE n 1.424 0.0117 1.424 0.0117 -V0Y C19 O23 SINGLE n 1.363 0.0100 1.363 0.0100 -V0Y N15 C14 TRIPLE n 1.149 0.0200 1.149 0.0200 -V0Y C19 C20 DOUBLE y 1.385 0.0100 1.385 0.0100 +V0Y O23 C24 SINGLE n 1.424 0.0142 1.424 0.0142 +V0Y C19 O23 SINGLE n 1.360 0.0100 1.360 0.0100 +V0Y N15 C14 TRIPLE n 1.143 0.0104 1.143 0.0104 +V0Y C19 C20 DOUBLE y 1.387 0.0100 1.387 0.0100 V0Y C20 C21 SINGLE y 1.383 0.0100 1.383 0.0100 -V0Y C14 C10 SINGLE n 1.440 0.0102 1.440 0.0102 -V0Y C18 C19 SINGLE y 1.390 0.0100 1.390 0.0100 -V0Y C11 F13 SINGLE n 1.357 0.0120 1.357 0.0120 -V0Y C16 C21 DOUBLE y 1.392 0.0100 1.392 0.0100 +V0Y C14 C10 SINGLE n 1.438 0.0100 1.438 0.0100 +V0Y C18 C19 SINGLE y 1.392 0.0100 1.392 0.0100 +V0Y C11 F13 SINGLE n 1.350 0.0100 1.350 0.0100 +V0Y C16 C21 DOUBLE y 1.393 0.0106 1.393 0.0106 V0Y C10 C11 DOUBLE y 1.385 0.0100 1.385 0.0100 -V0Y C10 C9 SINGLE y 1.392 0.0100 1.392 0.0100 -V0Y C11 C12 SINGLE y 1.384 0.0100 1.384 0.0100 -V0Y C9 C8 DOUBLE y 1.381 0.0100 1.381 0.0100 -V0Y C18 F22 SINGLE n 1.358 0.0100 1.358 0.0100 -V0Y C17 C18 DOUBLE y 1.374 0.0118 1.374 0.0118 -V0Y C12 C7 DOUBLE y 1.390 0.0100 1.390 0.0100 -V0Y C8 C7 SINGLE y 1.391 0.0100 1.391 0.0100 -V0Y C16 C17 SINGLE y 1.390 0.0100 1.390 0.0100 -V0Y C5 C16 SINGLE n 1.491 0.0100 1.491 0.0100 -V0Y C7 C6 SINGLE n 1.488 0.0100 1.488 0.0100 -V0Y C6 C5 DOUBLE y 1.410 0.0100 1.410 0.0100 -V0Y C5 C4 SINGLE y 1.398 0.0165 1.398 0.0165 -V0Y C6 N1 SINGLE y 1.338 0.0200 1.338 0.0200 -V0Y C4 O25 DOUBLE n 1.239 0.0100 1.239 0.0100 -V0Y C4 N3 SINGLE y 1.401 0.0133 1.401 0.0133 -V0Y N1 C2 DOUBLE y 1.340 0.0200 1.340 0.0200 -V0Y C2 N3 SINGLE y 1.382 0.0100 1.382 0.0100 -V0Y N3 C26 SINGLE n 1.468 0.0100 1.468 0.0100 -V0Y C2 N27 SINGLE n 1.379 0.0200 1.379 0.0200 -V0Y N27 C32 SINGLE n 1.469 0.0100 1.469 0.0100 -V0Y C31 C32 SINGLE n 1.512 0.0143 1.512 0.0143 -V0Y N27 C28 SINGLE n 1.469 0.0100 1.469 0.0100 -V0Y C30 C31 SINGLE n 1.516 0.0100 1.516 0.0100 -V0Y C28 C29 SINGLE n 1.512 0.0143 1.512 0.0143 -V0Y C29 C30 SINGLE n 1.516 0.0100 1.516 0.0100 -V0Y C30 N33 SINGLE n 1.474 0.0100 1.474 0.0100 -V0Y C12 H1 SINGLE n 1.082 0.0130 0.942 0.0153 -V0Y C9 H2 SINGLE n 1.082 0.0130 0.941 0.0168 -V0Y C8 H3 SINGLE n 1.082 0.0130 0.944 0.0171 -V0Y C17 H4 SINGLE n 1.082 0.0130 0.942 0.0153 -V0Y C24 H5 SINGLE n 1.089 0.0100 0.971 0.0157 -V0Y C24 H6 SINGLE n 1.089 0.0100 0.971 0.0157 -V0Y C24 H7 SINGLE n 1.089 0.0100 0.971 0.0157 -V0Y C20 H8 SINGLE n 1.082 0.0130 0.944 0.0200 -V0Y C21 H9 SINGLE n 1.082 0.0130 0.945 0.0186 -V0Y C26 H10 SINGLE n 1.089 0.0100 0.971 0.0200 -V0Y C26 H11 SINGLE n 1.089 0.0100 0.971 0.0200 -V0Y C26 H12 SINGLE n 1.089 0.0100 0.971 0.0200 -V0Y C28 H13 SINGLE n 1.089 0.0100 0.981 0.0110 -V0Y C28 H14 SINGLE n 1.089 0.0100 0.981 0.0110 -V0Y C29 H15 SINGLE n 1.089 0.0100 0.985 0.0100 -V0Y C29 H16 SINGLE n 1.089 0.0100 0.985 0.0100 -V0Y C30 H17 SINGLE n 1.089 0.0100 0.985 0.0200 -V0Y N33 H18 SINGLE n 1.036 0.0160 0.889 0.0200 -V0Y N33 H19 SINGLE n 1.036 0.0160 0.889 0.0200 -V0Y C31 H21 SINGLE n 1.089 0.0100 0.985 0.0100 -V0Y C31 H22 SINGLE n 1.089 0.0100 0.985 0.0100 -V0Y C32 H23 SINGLE n 1.089 0.0100 0.981 0.0110 -V0Y C32 H24 SINGLE n 1.089 0.0100 0.981 0.0110 +V0Y C10 C9 SINGLE y 1.392 0.0109 1.392 0.0109 +V0Y C11 C12 SINGLE y 1.383 0.0113 1.383 0.0113 +V0Y C9 C8 DOUBLE y 1.381 0.0100 1.381 0.0100 +V0Y C18 F22 SINGLE n 1.354 0.0100 1.354 0.0100 +V0Y C17 C18 DOUBLE y 1.368 0.0100 1.368 0.0100 +V0Y C12 C7 DOUBLE y 1.386 0.0100 1.386 0.0100 +V0Y C8 C7 SINGLE y 1.390 0.0100 1.390 0.0100 +V0Y C16 C17 SINGLE y 1.391 0.0100 1.391 0.0100 +V0Y C5 C16 SINGLE n 1.496 0.0100 1.496 0.0100 +V0Y C7 C6 SINGLE n 1.485 0.0100 1.485 0.0100 +V0Y C6 C5 DOUBLE y 1.397 0.0138 1.397 0.0138 +V0Y C5 C4 SINGLE y 1.447 0.0200 1.447 0.0200 +V0Y C6 N1 SINGLE y 1.349 0.0101 1.349 0.0101 +V0Y C4 O25 DOUBLE n 1.239 0.0100 1.239 0.0100 +V0Y C4 N3 SINGLE y 1.396 0.0145 1.396 0.0145 +V0Y N1 C2 DOUBLE y 1.339 0.0117 1.339 0.0117 +V0Y C2 N3 SINGLE y 1.378 0.0100 1.378 0.0100 +V0Y N3 C26 SINGLE n 1.468 0.0100 1.468 0.0100 +V0Y C2 N27 SINGLE n 1.369 0.0200 1.369 0.0200 +V0Y N27 C32 SINGLE n 1.463 0.0100 1.463 0.0100 +V0Y C31 C32 SINGLE n 1.520 0.0100 1.520 0.0100 +V0Y N27 C28 SINGLE n 1.463 0.0100 1.463 0.0100 +V0Y C30 C31 SINGLE n 1.520 0.0100 1.520 0.0100 +V0Y C28 C29 SINGLE n 1.520 0.0100 1.520 0.0100 +V0Y C29 C30 SINGLE n 1.520 0.0100 1.520 0.0100 +V0Y C30 N33 SINGLE n 1.478 0.0100 1.478 0.0100 +V0Y C12 H1 SINGLE n 1.085 0.0150 0.942 0.0149 +V0Y C9 H2 SINGLE n 1.085 0.0150 0.943 0.0163 +V0Y C8 H3 SINGLE n 1.085 0.0150 0.935 0.0100 +V0Y C17 H4 SINGLE n 1.085 0.0150 0.946 0.0100 +V0Y C24 H5 SINGLE n 1.092 0.0100 0.971 0.0159 +V0Y C24 H6 SINGLE n 1.092 0.0100 0.971 0.0159 +V0Y C24 H7 SINGLE n 1.092 0.0100 0.971 0.0159 +V0Y C20 H8 SINGLE n 1.085 0.0150 0.944 0.0176 +V0Y C21 H9 SINGLE n 1.085 0.0150 0.945 0.0190 +V0Y C26 H10 SINGLE n 1.092 0.0100 0.971 0.0200 +V0Y C26 H11 SINGLE n 1.092 0.0100 0.971 0.0200 +V0Y C26 H12 SINGLE n 1.092 0.0100 0.971 0.0200 +V0Y C28 H13 SINGLE n 1.092 0.0100 0.981 0.0155 +V0Y C28 H14 SINGLE n 1.092 0.0100 0.981 0.0155 +V0Y C29 H15 SINGLE n 1.092 0.0100 0.984 0.0200 +V0Y C29 H16 SINGLE n 1.092 0.0100 0.984 0.0200 +V0Y C30 H17 SINGLE n 1.092 0.0100 0.999 0.0100 +V0Y N33 H18 SINGLE n 1.018 0.0520 0.886 0.0200 +V0Y N33 H19 SINGLE n 1.018 0.0520 0.886 0.0200 +V0Y C31 H21 SINGLE n 1.092 0.0100 0.984 0.0200 +V0Y C31 H22 SINGLE n 1.092 0.0100 0.984 0.0200 +V0Y C32 H23 SINGLE n 1.092 0.0100 0.981 0.0155 +V0Y C32 H24 SINGLE n 1.092 0.0100 0.981 0.0155 loop_ _chem_comp_angle.comp_id @@ -153,108 +215,108 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -V0Y N15 C14 C10 177.968 1.50 -V0Y C14 C10 C11 120.247 1.50 -V0Y C14 C10 C9 119.595 1.50 -V0Y C11 C10 C9 120.159 1.50 -V0Y F13 C11 C10 119.986 1.50 -V0Y F13 C11 C12 119.785 1.50 -V0Y C10 C11 C12 120.229 1.50 -V0Y C11 C12 C7 119.778 1.50 -V0Y C11 C12 H1 120.800 1.50 -V0Y C7 C12 H1 119.422 1.50 -V0Y C10 C9 C8 120.112 1.50 -V0Y C10 C9 H2 120.119 1.50 -V0Y C8 C9 H2 119.769 1.50 -V0Y C9 C8 C7 121.138 1.50 -V0Y C9 C8 H3 119.355 1.50 -V0Y C7 C8 H3 119.507 1.50 -V0Y C12 C7 C8 118.583 1.50 -V0Y C12 C7 C6 120.767 1.50 -V0Y C8 C7 C6 120.650 1.50 -V0Y C7 C6 C5 123.556 1.50 -V0Y C7 C6 N1 116.160 1.50 -V0Y C5 C6 N1 120.285 2.14 -V0Y C16 C5 C6 121.670 1.50 -V0Y C16 C5 C4 119.320 1.63 -V0Y C6 C5 C4 119.010 1.50 -V0Y C21 C16 C17 118.549 1.50 -V0Y C21 C16 C5 120.725 1.52 -V0Y C17 C16 C5 120.725 1.52 -V0Y C18 C17 C16 120.432 1.50 -V0Y C18 C17 H4 120.057 1.50 -V0Y C16 C17 H4 119.511 1.50 -V0Y C19 C18 F22 118.641 1.50 -V0Y C19 C18 C17 121.993 1.50 -V0Y F22 C18 C17 119.367 1.50 -V0Y O23 C19 C20 126.231 1.50 -V0Y O23 C19 C18 116.853 1.50 -V0Y C20 C19 C18 116.916 1.50 -V0Y C24 O23 C19 117.094 1.50 -V0Y O23 C24 H5 109.428 1.50 -V0Y O23 C24 H6 109.428 1.50 -V0Y O23 C24 H7 109.428 1.50 -V0Y H5 C24 H6 109.509 1.50 -V0Y H5 C24 H7 109.509 1.50 -V0Y H6 C24 H7 109.509 1.50 -V0Y C19 C20 C21 120.150 1.50 -V0Y C19 C20 H8 119.712 1.50 -V0Y C21 C20 H8 120.138 1.50 -V0Y C20 C21 C16 121.960 1.50 -V0Y C20 C21 H9 118.877 1.50 -V0Y C16 C21 H9 119.163 1.50 -V0Y C5 C4 O25 123.136 1.50 -V0Y C5 C4 N3 120.133 3.00 -V0Y O25 C4 N3 116.732 1.50 -V0Y C6 N1 C2 119.175 1.50 -V0Y N1 C2 N3 121.590 1.50 -V0Y N1 C2 N27 119.448 1.50 -V0Y N3 C2 N27 118.962 1.50 -V0Y C4 N3 C2 119.809 1.50 -V0Y C4 N3 C26 118.525 1.50 -V0Y C2 N3 C26 121.666 1.50 -V0Y N3 C26 H10 109.498 1.50 -V0Y N3 C26 H11 109.498 1.50 -V0Y N3 C26 H12 109.498 1.50 -V0Y H10 C26 H11 109.436 1.85 -V0Y H10 C26 H12 109.436 1.85 -V0Y H11 C26 H12 109.436 1.85 -V0Y C2 N27 C32 119.523 2.44 -V0Y C2 N27 C28 119.523 2.44 -V0Y C32 N27 C28 112.638 1.65 -V0Y N27 C28 C29 110.760 1.50 -V0Y N27 C28 H13 109.643 1.50 -V0Y N27 C28 H14 109.643 1.50 -V0Y C29 C28 H13 109.565 1.50 -V0Y C29 C28 H14 109.565 1.50 -V0Y H13 C28 H14 108.202 1.50 -V0Y C28 C29 C30 111.123 1.86 -V0Y C28 C29 H15 109.491 1.50 -V0Y C28 C29 H16 109.491 1.50 +V0Y N15 C14 C10 180.000 3.00 +V0Y C14 C10 C11 120.232 1.50 +V0Y C14 C10 C9 121.834 1.50 +V0Y C11 C10 C9 117.934 1.50 +V0Y F13 C11 C10 118.521 1.50 +V0Y F13 C11 C12 119.022 1.50 +V0Y C10 C11 C12 122.457 1.50 +V0Y C11 C12 C7 119.662 1.50 +V0Y C11 C12 H1 120.294 1.50 +V0Y C7 C12 H1 120.043 1.50 +V0Y C10 C9 C8 120.254 1.50 +V0Y C10 C9 H2 119.961 1.50 +V0Y C8 C9 H2 119.786 1.50 +V0Y C9 C8 C7 121.051 1.50 +V0Y C9 C8 H3 119.403 1.50 +V0Y C7 C8 H3 119.546 1.50 +V0Y C12 C7 C8 118.642 1.50 +V0Y C12 C7 C6 120.732 1.82 +V0Y C8 C7 C6 120.626 2.87 +V0Y C7 C6 C5 123.240 1.50 +V0Y C7 C6 N1 115.517 1.75 +V0Y C5 C6 N1 121.242 3.00 +V0Y C16 C5 C6 121.987 2.28 +V0Y C16 C5 C4 118.392 1.81 +V0Y C6 C5 C4 119.622 1.90 +V0Y C21 C16 C17 118.326 1.50 +V0Y C21 C16 C5 120.837 2.79 +V0Y C17 C16 C5 120.837 2.79 +V0Y C18 C17 C16 120.374 1.50 +V0Y C18 C17 H4 120.017 1.50 +V0Y C16 C17 H4 119.609 1.50 +V0Y C19 C18 F22 118.653 1.50 +V0Y C19 C18 C17 122.038 2.06 +V0Y F22 C18 C17 119.308 1.50 +V0Y O23 C19 C20 126.149 1.50 +V0Y O23 C19 C18 116.518 1.50 +V0Y C20 C19 C18 117.333 1.50 +V0Y C24 O23 C19 117.061 1.50 +V0Y O23 C24 H5 109.437 1.50 +V0Y O23 C24 H6 109.437 1.50 +V0Y O23 C24 H7 109.437 1.50 +V0Y H5 C24 H6 109.501 1.55 +V0Y H5 C24 H7 109.501 1.55 +V0Y H6 C24 H7 109.501 1.55 +V0Y C19 C20 C21 120.039 1.50 +V0Y C19 C20 H8 119.794 1.50 +V0Y C21 C20 H8 120.167 1.50 +V0Y C20 C21 C16 121.890 1.50 +V0Y C20 C21 H9 118.925 1.50 +V0Y C16 C21 H9 119.186 1.50 +V0Y C5 C4 O25 125.264 3.00 +V0Y C5 C4 N3 116.872 1.50 +V0Y O25 C4 N3 117.864 1.76 +V0Y C6 N1 C2 119.642 1.75 +V0Y N1 C2 N3 122.146 1.50 +V0Y N1 C2 N27 119.168 1.50 +V0Y N3 C2 N27 118.686 2.68 +V0Y C4 N3 C2 120.477 1.50 +V0Y C4 N3 C26 118.090 1.55 +V0Y C2 N3 C26 121.433 1.50 +V0Y N3 C26 H10 109.446 1.50 +V0Y N3 C26 H11 109.446 1.50 +V0Y N3 C26 H12 109.446 1.50 +V0Y H10 C26 H11 109.413 3.00 +V0Y H10 C26 H12 109.413 3.00 +V0Y H11 C26 H12 109.413 3.00 +V0Y C2 N27 C32 122.901 3.00 +V0Y C2 N27 C28 122.901 3.00 +V0Y C32 N27 C28 114.198 2.69 +V0Y N27 C28 C29 110.495 1.50 +V0Y N27 C28 H13 109.624 1.50 +V0Y N27 C28 H14 109.624 1.50 +V0Y C29 C28 H13 109.575 1.50 +V0Y C29 C28 H14 109.575 1.50 +V0Y H13 C28 H14 108.210 1.50 +V0Y C28 C29 C30 111.198 2.51 +V0Y C28 C29 H15 109.424 1.50 +V0Y C28 C29 H16 109.424 1.50 V0Y C30 C29 H15 109.498 1.50 V0Y C30 C29 H16 109.498 1.50 -V0Y H15 C29 H16 108.048 1.50 -V0Y C31 C30 C29 110.769 1.50 -V0Y C31 C30 N33 110.671 1.99 -V0Y C31 C30 H17 107.655 1.50 -V0Y C29 C30 N33 110.671 1.99 -V0Y C29 C30 H17 107.655 1.50 -V0Y N33 C30 H17 108.366 1.50 -V0Y C30 N33 H18 108.817 2.19 -V0Y C30 N33 H19 108.817 2.19 -V0Y H18 N33 H19 108.673 3.00 -V0Y C32 C31 C30 111.123 1.86 -V0Y C32 C31 H21 109.491 1.50 -V0Y C32 C31 H22 109.491 1.50 +V0Y H15 C29 H16 108.077 1.50 +V0Y C31 C30 C29 110.630 1.50 +V0Y C31 C30 N33 110.027 1.50 +V0Y C31 C30 H17 109.136 1.50 +V0Y C29 C30 N33 110.027 1.50 +V0Y C29 C30 H17 109.136 1.50 +V0Y N33 C30 H17 108.015 1.76 +V0Y C30 N33 H18 110.199 3.00 +V0Y C30 N33 H19 110.199 3.00 +V0Y H18 N33 H19 108.175 3.00 +V0Y C32 C31 C30 111.198 2.51 +V0Y C32 C31 H21 109.424 1.50 +V0Y C32 C31 H22 109.424 1.50 V0Y C30 C31 H21 109.498 1.50 V0Y C30 C31 H22 109.498 1.50 -V0Y H21 C31 H22 108.048 1.50 -V0Y N27 C32 C31 110.760 1.50 -V0Y N27 C32 H23 109.643 1.50 -V0Y N27 C32 H24 109.643 1.50 -V0Y C31 C32 H23 109.565 1.50 -V0Y C31 C32 H24 109.565 1.50 -V0Y H23 C32 H24 108.202 1.50 +V0Y H21 C31 H22 108.077 1.50 +V0Y N27 C32 C31 110.495 1.50 +V0Y N27 C32 H23 109.624 1.50 +V0Y N27 C32 H24 109.624 1.50 +V0Y C31 C32 H23 109.575 1.50 +V0Y C31 C32 H24 109.575 1.50 +V0Y H23 C32 H24 108.210 1.50 loop_ _chem_comp_tor.comp_id @@ -266,38 +328,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -V0Y sp2_sp2_3 C21 C16 C5 C6 180.000 5.0 2 -V0Y const_48 O25 C4 C5 C16 0.000 10.0 2 -V0Y const_63 C21 C16 C17 C18 0.000 10.0 2 -V0Y const_21 C17 C16 C21 C20 0.000 10.0 2 -V0Y const_38 C16 C17 C18 F22 180.000 10.0 2 -V0Y const_36 F22 C18 C19 O23 0.000 10.0 2 -V0Y sp2_sp2_1 C20 C19 O23 C24 180.000 5.0 2 -V0Y const_31 O23 C19 C20 C21 180.000 10.0 2 -V0Y sp3_sp3_38 H5 C24 O23 C19 -60.000 10.0 3 -V0Y const_25 C19 C20 C21 C16 0.000 10.0 2 -V0Y other_tor_1 N15 C14 C10 C11 90.000 10.0 1 -V0Y const_52 O25 C4 N3 C26 0.000 10.0 2 -V0Y const_57 N3 C2 N1 C6 0.000 10.0 2 -V0Y const_54 N1 C2 N3 C26 180.000 10.0 2 -V0Y sp2_sp2_13 N1 C2 N27 C32 0.000 5.0 2 -V0Y sp2_sp3_7 C4 N3 C26 H10 150.000 10.0 6 -V0Y sp2_sp3_16 C2 N27 C28 C29 180.000 10.0 6 -V0Y sp2_sp3_4 C2 N27 C32 C31 180.000 10.0 6 -V0Y sp3_sp3_28 N27 C28 C29 C30 60.000 10.0 3 -V0Y sp3_sp3_20 C28 C29 C30 N33 60.000 10.0 3 -V0Y sp3_sp3_43 C31 C30 N33 H18 60.000 10.0 3 -V0Y sp3_sp3_16 N33 C30 C31 C32 180.000 10.0 3 -V0Y const_sp2_sp2_4 C14 C10 C11 F13 0.000 5.0 2 -V0Y const_61 C14 C10 C9 C8 180.000 10.0 2 -V0Y sp3_sp3_1 C30 C31 C32 N27 -60.000 10.0 3 -V0Y const_sp2_sp2_7 F13 C11 C12 C7 180.000 5.0 2 -V0Y const_sp2_sp2_9 C11 C12 C7 C8 0.000 5.0 2 -V0Y const_17 C7 C8 C9 C10 0.000 10.0 2 -V0Y const_13 C12 C7 C8 C9 0.000 10.0 2 -V0Y sp2_sp2_7 C5 C6 C7 C12 180.000 5.0 2 -V0Y const_44 C16 C5 C6 C7 0.000 10.0 2 -V0Y const_68 C7 C6 N1 C2 180.000 10.0 2 +V0Y sp2_sp2_1 C21 C16 C5 C6 180.000 5.0 2 +V0Y const_0 O25 C4 C5 C16 0.000 0.0 1 +V0Y const_1 C21 C16 C17 C18 0.000 0.0 1 +V0Y const_2 C17 C16 C21 C20 0.000 0.0 1 +V0Y const_3 C16 C17 C18 F22 180.000 0.0 1 +V0Y const_4 F22 C18 C19 O23 0.000 0.0 1 +V0Y sp2_sp2_2 C20 C19 O23 C24 180.000 5.0 2 +V0Y const_5 O23 C19 C20 C21 180.000 0.0 1 +V0Y sp2_sp3_1 H5 C24 O23 C19 -60.000 20.0 3 +V0Y const_6 C19 C20 C21 C16 0.000 0.0 1 +V0Y const_7 O25 C4 N3 C26 0.000 0.0 1 +V0Y const_8 N3 C2 N1 C6 0.000 0.0 1 +V0Y const_9 N1 C2 N3 C26 180.000 0.0 1 +V0Y sp2_sp2_3 N1 C2 N27 C32 0.000 5.0 2 +V0Y sp2_sp3_2 C4 N3 C26 H10 150.000 20.0 6 +V0Y sp2_sp3_3 C2 N27 C28 C29 180.000 20.0 6 +V0Y sp2_sp3_4 C2 N27 C32 C31 180.000 20.0 6 +V0Y sp3_sp3_1 N27 C28 C29 C30 60.000 10.0 3 +V0Y sp3_sp3_2 C28 C29 C30 N33 60.000 10.0 3 +V0Y sp3_sp3_3 C31 C30 N33 H18 60.000 10.0 3 +V0Y sp3_sp3_4 N33 C30 C31 C32 180.000 10.0 3 +V0Y const_10 C14 C10 C11 F13 0.000 0.0 1 +V0Y const_11 C14 C10 C9 C8 180.000 0.0 1 +V0Y sp3_sp3_5 C30 C31 C32 N27 -60.000 10.0 3 +V0Y const_12 F13 C11 C12 C7 180.000 0.0 1 +V0Y const_13 C11 C12 C7 C8 0.000 0.0 1 +V0Y const_14 C7 C8 C9 C10 0.000 0.0 1 +V0Y const_15 C12 C7 C8 C9 0.000 0.0 1 +V0Y sp2_sp2_4 C5 C6 C7 C12 180.000 5.0 2 +V0Y const_16 C16 C5 C6 C7 0.000 0.0 1 +V0Y const_17 C7 C6 N1 C2 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -315,15 +376,15 @@ _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd V0Y plan-1 C16 0.020 -V0Y plan-1 C2 0.020 +V0Y plan-1 C2 0.020 V0Y plan-1 C26 0.020 -V0Y plan-1 C4 0.020 -V0Y plan-1 C5 0.020 -V0Y plan-1 C6 0.020 -V0Y plan-1 C7 0.020 -V0Y plan-1 N1 0.020 +V0Y plan-1 C4 0.020 +V0Y plan-1 C5 0.020 +V0Y plan-1 C6 0.020 +V0Y plan-1 C7 0.020 +V0Y plan-1 N1 0.020 V0Y plan-1 N27 0.020 -V0Y plan-1 N3 0.020 +V0Y plan-1 N3 0.020 V0Y plan-1 O25 0.020 V0Y plan-2 C16 0.020 V0Y plan-2 C17 0.020 @@ -331,24 +392,58 @@ V0Y plan-2 C18 0.020 V0Y plan-2 C19 0.020 V0Y plan-2 C20 0.020 V0Y plan-2 C21 0.020 -V0Y plan-2 C5 0.020 +V0Y plan-2 C5 0.020 V0Y plan-2 F22 0.020 -V0Y plan-2 H4 0.020 -V0Y plan-2 H8 0.020 -V0Y plan-2 H9 0.020 +V0Y plan-2 H4 0.020 +V0Y plan-2 H8 0.020 +V0Y plan-2 H9 0.020 V0Y plan-2 O23 0.020 V0Y plan-3 C10 0.020 V0Y plan-3 C11 0.020 V0Y plan-3 C12 0.020 V0Y plan-3 C14 0.020 -V0Y plan-3 C6 0.020 -V0Y plan-3 C7 0.020 -V0Y plan-3 C8 0.020 -V0Y plan-3 C9 0.020 +V0Y plan-3 C6 0.020 +V0Y plan-3 C7 0.020 +V0Y plan-3 C8 0.020 +V0Y plan-3 C9 0.020 V0Y plan-3 F13 0.020 -V0Y plan-3 H1 0.020 -V0Y plan-3 H2 0.020 -V0Y plan-3 H3 0.020 +V0Y plan-3 H1 0.020 +V0Y plan-3 H2 0.020 +V0Y plan-3 H3 0.020 +V0Y plan-4 C2 0.020 +V0Y plan-4 C28 0.020 +V0Y plan-4 C32 0.020 +V0Y plan-4 N27 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +V0Y ring-1 C6 YES +V0Y ring-1 C5 YES +V0Y ring-1 C4 YES +V0Y ring-1 N1 YES +V0Y ring-1 C2 YES +V0Y ring-1 N3 YES +V0Y ring-2 C16 YES +V0Y ring-2 C17 YES +V0Y ring-2 C18 YES +V0Y ring-2 C19 YES +V0Y ring-2 C20 YES +V0Y ring-2 C21 YES +V0Y ring-3 N27 NO +V0Y ring-3 C28 NO +V0Y ring-3 C29 NO +V0Y ring-3 C30 NO +V0Y ring-3 C31 NO +V0Y ring-3 C32 NO +V0Y ring-4 C10 YES +V0Y ring-4 C11 YES +V0Y ring-4 C12 YES +V0Y ring-4 C9 YES +V0Y ring-4 C8 YES +V0Y ring-4 C7 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -356,20 +451,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -V0Y SMILES ACDLabs 12.01 N#Cc1c(cc(cc1)C=3N=C(N2CCC(N)CC2)N(C(C=3c4cc(F)c(OC)cc4)=O)C)F -V0Y InChI InChI 1.03 InChI=1S/C24H23F2N5O2/c1-30-23(32)21(14-5-6-20(33-2)19(26)11-14)22(15-3-4-16(13-27)18(25)12-15)29-24(30)31-9-7-17(28)8-10-31/h3-6,11-12,17H,7-10,28H2,1-2H3 -V0Y InChIKey InChI 1.03 NBAIXBAUHIQQGF-UHFFFAOYSA-N -V0Y SMILES_CANONICAL CACTVS 3.385 COc1ccc(cc1F)C2=C(N=C(N(C)C2=O)N3CCC(N)CC3)c4ccc(C#N)c(F)c4 -V0Y SMILES CACTVS 3.385 COc1ccc(cc1F)C2=C(N=C(N(C)C2=O)N3CCC(N)CC3)c4ccc(C#N)c(F)c4 -V0Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CN1C(=O)C(=C(N=C1N2CCC(CC2)N)c3ccc(c(c3)F)C#N)c4ccc(c(c4)F)OC -V0Y SMILES "OpenEye OEToolkits" 2.0.7 CN1C(=O)C(=C(N=C1N2CCC(CC2)N)c3ccc(c(c3)F)C#N)c4ccc(c(c4)F)OC +V0Y SMILES ACDLabs 12.01 "N#Cc1c(cc(cc1)C=3N=C(N2CCC(N)CC2)N(C(C=3c4cc(F)c(OC)cc4)=O)C)F" +V0Y InChI InChI 1.03 "InChI=1S/C24H23F2N5O2/c1-30-23(32)21(14-5-6-20(33-2)19(26)11-14)22(15-3-4-16(13-27)18(25)12-15)29-24(30)31-9-7-17(28)8-10-31/h3-6,11-12,17H,7-10,28H2,1-2H3" +V0Y InChIKey InChI 1.03 NBAIXBAUHIQQGF-UHFFFAOYSA-N +V0Y SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1F)C2=C(N=C(N(C)C2=O)N3CCC(N)CC3)c4ccc(C#N)c(F)c4" +V0Y SMILES CACTVS 3.385 "COc1ccc(cc1F)C2=C(N=C(N(C)C2=O)N3CCC(N)CC3)c4ccc(C#N)c(F)c4" +V0Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1C(=O)C(=C(N=C1N2CCC(CC2)N)c3ccc(c(c3)F)C#N)c4ccc(c(c4)F)OC" +V0Y SMILES "OpenEye OEToolkits" 2.0.7 "CN1C(=O)C(=C(N=C1N2CCC(CC2)N)c3ccc(c(c3)F)C#N)c4ccc(c(c4)F)OC" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -V0Y acedrg 243 "dictionary generator" -V0Y acedrg_database 11 "data source" -V0Y rdkit 2017.03.2 "Chemoinformatics tool" -V0Y refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +V0Y acedrg 326 "dictionary generator" +V0Y acedrg_database 12 "data source" +V0Y rdkit 2023.03.3 "Chemoinformatics tool" +V0Y servalcat 0.4.120 'optimization tool' diff --git a/v/V1S.cif b/v/V1S.cif index bc2b1c9b2..a4eaada8b 100644 --- a/v/V1S.cif +++ b/v/V1S.cif @@ -7,182 +7,263 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -V1S V1S (1S)-N-{(1S)-1-[5-cyano-2-(4-fluorophenyl)-1H-imidazol-4-yl]-7,7-dihydroxynonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide NON-POLYMER 75 37 . +V1S V1S "(1S)-N-{(1S)-1-[5-cyano-2-(4-fluorophenyl)-1H-imidazol-4-yl]-7,7-dihydroxynonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide" NON-POLYMER 75 37 . data_comp_V1S loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -V1S N4 N NSP 0 74.769 35.476 -3.049 -V1S C27 C CSP 0 74.723 35.191 -1.937 -V1S C26 C CR5 0 74.605 34.846 -0.567 -V1S N3 N NR5 0 74.597 35.746 0.455 -V1S C19 C CR5 0 74.470 35.072 1.626 -V1S C20 C CR6 0 74.423 35.689 2.954 -V1S C25 C CR16 0 74.829 34.986 4.083 -V1S C24 C CR16 0 74.787 35.566 5.343 -V1S C23 C CR6 0 74.336 36.856 5.451 -V1S F F F 0 74.293 37.431 6.684 -V1S C22 C CR16 0 73.927 37.589 4.368 -V1S C21 C CR16 0 73.973 36.995 3.114 -V1S N2 N NRD5 0 74.394 33.763 1.393 -V1S C18 C CR5 0 74.473 33.579 0.036 -V1S C8 C CH1 0 74.431 32.232 -0.622 -V1S C7 C CH2 0 73.363 31.322 -0.013 -V1S C6 C CH2 0 71.932 31.759 -0.297 -V1S C5 C CH2 0 70.904 30.728 0.098 -V1S C4 C CH2 0 69.481 31.083 -0.260 -V1S C3 C CH2 0 68.459 30.080 0.282 -V1S C2 C CT 0 67.018 30.284 -0.193 -V1S O1 O OH1 0 66.980 30.199 -1.577 -V1S O O OH1 0 66.579 31.554 0.158 -V1S C1 C CH2 0 66.007 29.262 0.337 -V1S C C CH3 0 65.916 29.147 1.850 -V1S N N NH1 0 75.740 31.575 -0.619 -V1S C9 C C 0 76.706 31.818 -1.513 -V1S O2 O O 0 76.471 32.153 -2.675 -V1S C10 C CH1 0 78.107 31.618 -1.017 -V1S C12 C CT 0 78.883 32.713 -0.281 -V1S C11 C CH2 0 79.215 32.359 -1.712 -V1S C17 C CH2 0 78.325 34.105 -0.018 -V1S C16 C CH2 0 77.876 34.263 1.426 -V1S N1 N NT 0 78.966 33.959 2.358 -V1S C15 C CH3 0 78.569 34.255 3.756 -V1S C14 C CH2 0 79.378 32.561 2.195 -V1S C13 C CH2 0 79.887 32.296 0.785 -V1S H1 H H 0 74.664 36.620 0.364 -V1S H2 H H 0 75.135 34.106 3.995 -V1S H3 H H 0 75.063 35.086 6.104 -V1S H4 H H 0 73.621 38.473 4.471 -V1S H5 H H 0 73.697 37.483 2.366 -V1S H7 H H 0 74.171 32.390 -1.561 -V1S H8 H H 0 73.494 31.279 0.957 -V1S H9 H H 0 73.488 30.416 -0.367 -V1S H10 H H 0 71.840 31.947 -1.256 -V1S H11 H H 0 71.748 32.591 0.190 -V1S H12 H H 0 70.957 30.589 1.068 -V1S H13 H H 0 71.132 29.877 -0.335 -V1S H14 H H 0 69.405 31.128 -1.236 -V1S H15 H H 0 69.277 31.973 0.099 -V1S H16 H H 0 68.479 30.124 1.264 -V1S H17 H H 0 68.747 29.176 0.024 -V1S H18 H H 0 67.295 29.457 -1.847 -V1S H19 H H 0 66.783 31.749 0.959 -V1S H20 H H 0 66.235 28.391 -0.022 -V1S H21 H H 0 65.130 29.495 -0.005 -V1S H22 H H 0 66.365 29.896 2.276 -V1S H23 H H 0 66.336 28.316 2.136 -V1S H24 H H 0 64.980 29.141 2.117 -V1S H25 H H 0 75.907 30.982 0.002 -V1S H26 H H 0 78.315 30.692 -0.752 -V1S H27 H H 0 78.968 32.994 -2.414 -V1S H28 H H 0 80.043 31.869 -1.892 -V1S H29 H H 0 79.011 34.772 -0.211 -V1S H30 H H 0 77.570 34.282 -0.609 -V1S H31 H H 0 77.124 33.660 1.598 -V1S H32 H H 0 77.570 35.183 1.571 -V1S H34 H H 0 79.111 33.732 4.376 -V1S H35 H H 0 77.628 34.034 3.887 -V1S H36 H H 0 78.705 35.204 3.935 -V1S H37 H H 0 78.617 31.972 2.381 -V1S H38 H H 0 80.089 32.352 2.835 -V1S H39 H H 0 80.722 32.785 0.653 -V1S H40 H H 0 80.085 31.345 0.693 +V1S N4 N1 N NSP 0 73.693 35.435 -3.222 +V1S C27 C1 C CSP 0 73.856 35.206 -2.116 +V1S C26 C2 C CR5 0 74.059 34.920 -0.739 +V1S N3 N2 N NH1 0 74.036 35.846 0.258 +V1S C19 C3 C CR5 0 74.265 35.197 1.433 +V1S C20 C4 C CR6 0 74.332 35.815 2.765 +V1S C25 C5 C CR16 0 74.499 35.029 3.905 +V1S C24 C6 C CR16 0 74.569 35.594 5.163 +V1S C23 C7 C CR6 0 74.480 36.953 5.272 +V1S F F1 F F 0 74.551 37.515 6.509 +V1S C22 C8 C CR16 0 74.324 37.771 4.189 +V1S C21 C9 C CR16 0 74.253 37.196 2.935 +V1S N2 N3 N N20 0 74.440 33.893 1.190 +V1S C18 C10 C CR5 0 74.313 33.686 -0.140 +V1S C8 C11 C CH1 0 74.452 32.330 -0.780 +V1S C7 C12 C CH2 0 73.443 31.301 -0.238 +V1S C6 C13 C CH2 0 71.980 31.495 -0.674 +V1S C5 C14 C CH2 0 70.936 30.615 0.011 +V1S C4 C15 C CH2 0 69.486 30.945 -0.344 +V1S C3 C16 C CH2 0 68.418 30.053 0.302 +V1S C2 C17 C CT 0 66.950 30.416 0.016 +V1S O1 O1 O OH1 0 66.712 30.398 -1.365 +V1S O O2 O OH1 0 66.594 31.667 0.539 +V1S C1 C18 C CH2 0 65.890 29.411 0.493 +V1S C C19 C CH3 0 65.730 29.244 1.997 +V1S N N4 N NH1 0 75.848 31.919 -0.579 +V1S C9 C20 C C 0 76.826 31.923 -1.507 +V1S O2 O3 O O 0 76.645 32.166 -2.696 +V1S C10 C21 C CH1 0 78.232 31.639 -0.981 +V1S C12 C22 C CT 0 79.026 32.659 -0.148 +V1S C11 C23 C CH2 0 79.419 32.342 -1.579 +V1S C17 C24 C CH2 0 78.522 34.076 0.135 +V1S C16 C25 C CH2 0 77.935 34.157 1.539 +V1S N1 N5 N N30 0 78.929 33.703 2.572 +V1S C15 C26 C CH3 0 78.432 33.892 3.976 +V1S C14 C27 C CH2 0 79.405 32.300 2.307 +V1S C13 C28 C CH2 0 80.011 32.166 0.914 +V1S H1 H1 H H 0 73.884 36.732 0.141 +V1S H2 H2 H H 0 74.556 34.102 3.822 +V1S H3 H3 H H 0 74.677 35.055 5.928 +V1S H4 H4 H H 0 74.266 38.706 4.294 +V1S H5 H5 H H 0 74.146 37.748 2.191 +V1S H7 H7 H H 0 74.289 32.435 -1.749 +V1S H8 H8 H H 0 73.735 30.409 -0.520 +V1S H9 H9 H H 0 73.483 31.321 0.742 +V1S H10 H10 H H 0 71.733 32.435 -0.524 +V1S H11 H11 H H 0 71.926 31.337 -1.642 +V1S H12 H12 H H 0 71.113 29.678 -0.227 +V1S H13 H13 H H 0 71.045 30.697 0.984 +V1S H14 H14 H H 0 69.382 30.888 -1.319 +V1S H15 H15 H H 0 69.305 31.875 -0.085 +V1S H16 H16 H H 0 68.550 30.066 1.271 +V1S H17 H17 H H 0 68.566 29.131 0.008 +V1S H18 H18 H H 0 66.954 31.089 -1.776 +V1S H19 H19 H H 0 66.928 32.324 0.136 +V1S H20 H20 H H 0 66.100 28.545 0.109 +V1S H21 H21 H H 0 65.033 29.685 0.129 +V1S H22 H22 H H 0 64.965 28.666 2.179 +V1S H23 H23 H H 0 65.583 30.114 2.413 +V1S H24 H24 H H 0 66.535 28.837 2.370 +V1S H25 H25 H H 0 76.061 31.652 0.229 +V1S H26 H26 H H 0 78.329 30.718 -0.635 +V1S H27 H27 H H 0 79.246 33.020 -2.265 +V1S H28 H28 H H 0 80.231 31.813 -1.730 +V1S H29 H29 H H 0 77.845 34.334 -0.517 +V1S H30 H30 H H 0 79.263 34.706 0.058 +V1S H31 H31 H H 0 77.131 33.597 1.587 +V1S H32 H32 H H 0 77.670 35.083 1.722 +V1S H34 H34 H H 0 78.175 34.830 4.113 +V1S H35 H35 H H 0 79.143 33.661 4.612 +V1S H36 H36 H H 0 77.653 33.316 4.135 +V1S H37 H37 H H 0 80.081 32.053 2.973 +V1S H38 H38 H H 0 78.654 31.674 2.394 +V1S H39 H39 H H 0 80.834 32.688 0.863 +V1S H40 H40 H H 0 80.242 31.232 0.752 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +V1S N4 N(CC[5a]) +V1S C27 C(C[5a]C[5a]N[5a])(N) +V1S C26 C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CN){1|C<3>} +V1S N3 N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<4>,2|C<3>} +V1S C19 C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){1|C<2>,1|C<4>,2|C<3>,2|H<1>} +V1S C20 C[6a](C[5a]N[5a]2)(C[6a]C[6a]H)2{3|C<3>,3|H<1>} +V1S C25 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|H<1>,1|N<2>,1|N<3>} +V1S C24 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V1S C23 C[6a](C[6a]C[6a]H)2(F){1|C<3>,2|H<1>} +V1S F F(C[6a]C[6a]2) +V1S C22 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V1S C21 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|H<1>,1|N<2>,1|N<3>} +V1S N2 N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|C<2>,1|H<1>,2|C<3>} +V1S C18 C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCHN){1|C<3>,1|H<1>} +V1S C8 C(C[5a]C[5a]N[5a])(CCHH)(NCH)(H) +V1S C7 C(CC[5a]HN)(CCHH)(H)2 +V1S C6 C(CCHH)2(H)2 +V1S C5 C(CCHH)2(H)2 +V1S C4 C(CCHH)2(H)2 +V1S C3 C(CCHH)(CCOO)(H)2 +V1S C2 C(CCHH)2(OH)2 +V1S O1 O(CCCO)(H) +V1S O O(CCCO)(H) +V1S C1 C(CCOO)(CH3)(H)2 +V1S C C(CCHH)(H)3 +V1S N N(CC[5a]CH)(CC[3]O)(H) +V1S C9 C(C[3]C[3,6]C[3]H)(NCH)(O) +V1S O2 O(CC[3]N) +V1S C10 C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CNO)(H){2|C<4>,4|H<1>} +V1S C12 C[3,6](C[3]C[3]CH)(C[3]C[3]HH)(C[6]C[6]HH)2{1|N<3>,4|H<1>} +V1S C11 C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(H)2{2|C<4>,4|H<1>} +V1S C17 C[6](C[3,6]C[3]2C[6])(C[6]N[6]HH)(H)2{1|C<3>,2|C<4>,5|H<1>} +V1S C16 C[6](C[6]C[3,6]HH)(N[6]C[6]C)(H)2{2|H<1>,3|C<4>} +V1S N1 N[6](C[6]C[6]HH)2(CH3){1|C<4>,4|H<1>} +V1S C15 C(N[6]C[6]2)(H)3 +V1S C14 C[6](C[6]C[3,6]HH)(N[6]C[6]C)(H)2{2|H<1>,3|C<4>} +V1S C13 C[6](C[3,6]C[3]2C[6])(C[6]N[6]HH)(H)2{1|C<3>,2|C<4>,5|H<1>} +V1S H1 H(N[5a]C[5a]2) +V1S H2 H(C[6a]C[6a]2) +V1S H3 H(C[6a]C[6a]2) +V1S H4 H(C[6a]C[6a]2) +V1S H5 H(C[6a]C[6a]2) +V1S H7 H(CC[5a]CN) +V1S H8 H(CCCH) +V1S H9 H(CCCH) +V1S H10 H(CCCH) +V1S H11 H(CCCH) +V1S H12 H(CCCH) +V1S H13 H(CCCH) +V1S H14 H(CCCH) +V1S H15 H(CCCH) +V1S H16 H(CCCH) +V1S H17 H(CCCH) +V1S H18 H(OC) +V1S H19 H(OC) +V1S H20 H(CCCH) +V1S H21 H(CCCH) +V1S H22 H(CCHH) +V1S H23 H(CCHH) +V1S H24 H(CCHH) +V1S H25 H(NCC) +V1S H26 H(C[3]C[3,6]C[3]C) +V1S H27 H(C[3]C[3,6]C[3]H) +V1S H28 H(C[3]C[3,6]C[3]H) +V1S H29 H(C[6]C[3,6]C[6]H) +V1S H30 H(C[6]C[3,6]C[6]H) +V1S H31 H(C[6]C[6]N[6]H) +V1S H32 H(C[6]C[6]N[6]H) +V1S H34 H(CN[6]HH) +V1S H35 H(CN[6]HH) +V1S H36 H(CN[6]HH) +V1S H37 H(C[6]C[6]N[6]H) +V1S H38 H(C[6]C[6]N[6]H) +V1S H39 H(C[6]C[3,6]C[6]H) +V1S H40 H(C[6]C[3,6]C[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -V1S N4 C27 TRIPLE n 1.149 0.0200 1.149 0.0200 -V1S C9 O2 DOUBLE n 1.230 0.0100 1.230 0.0100 -V1S C2 O1 SINGLE n 1.385 0.0185 1.385 0.0185 -V1S C10 C11 SINGLE n 1.502 0.0122 1.502 0.0122 -V1S C12 C11 SINGLE n 1.507 0.0154 1.507 0.0154 -V1S C27 C26 SINGLE n 1.417 0.0100 1.417 0.0100 -V1S C9 C10 SINGLE n 1.496 0.0111 1.496 0.0111 -V1S N C9 SINGLE n 1.335 0.0100 1.335 0.0100 -V1S C10 C12 SINGLE n 1.530 0.0119 1.530 0.0119 -V1S C2 O SINGLE n 1.385 0.0185 1.385 0.0185 -V1S C5 C4 SINGLE n 1.509 0.0200 1.509 0.0200 -V1S C4 C3 SINGLE n 1.530 0.0100 1.530 0.0100 -V1S C3 C2 SINGLE n 1.528 0.0100 1.528 0.0100 -V1S C2 C1 SINGLE n 1.528 0.0100 1.528 0.0100 -V1S C6 C5 SINGLE n 1.509 0.0200 1.509 0.0200 -V1S C7 C6 SINGLE n 1.523 0.0117 1.523 0.0117 -V1S C8 N SINGLE n 1.461 0.0105 1.461 0.0105 -V1S C8 C7 SINGLE n 1.528 0.0100 1.528 0.0100 -V1S C18 C8 SINGLE n 1.497 0.0107 1.497 0.0107 -V1S C12 C17 SINGLE n 1.520 0.0104 1.520 0.0104 -V1S C12 C13 SINGLE n 1.520 0.0104 1.520 0.0104 -V1S C17 C16 SINGLE n 1.516 0.0148 1.516 0.0148 -V1S C26 C18 DOUBLE y 1.417 0.0200 1.417 0.0200 -V1S C26 N3 SINGLE y 1.367 0.0171 1.367 0.0171 -V1S C1 C SINGLE n 1.517 0.0100 1.517 0.0100 -V1S N2 C18 SINGLE y 1.368 0.0200 1.368 0.0200 -V1S C14 C13 SINGLE n 1.516 0.0148 1.516 0.0148 -V1S N3 C19 SINGLE y 1.355 0.0100 1.355 0.0100 -V1S C16 N1 SINGLE n 1.461 0.0102 1.461 0.0102 -V1S C19 N2 DOUBLE y 1.329 0.0100 1.329 0.0100 -V1S C19 C20 SINGLE n 1.463 0.0100 1.463 0.0100 -V1S N1 C14 SINGLE n 1.461 0.0102 1.461 0.0102 -V1S N1 C15 SINGLE n 1.469 0.0198 1.469 0.0198 -V1S C20 C21 SINGLE y 1.386 0.0100 1.386 0.0100 -V1S C20 C25 DOUBLE y 1.386 0.0100 1.386 0.0100 -V1S C22 C21 DOUBLE y 1.384 0.0100 1.384 0.0100 -V1S C25 C24 SINGLE y 1.384 0.0100 1.384 0.0100 -V1S C23 C22 SINGLE y 1.368 0.0100 1.368 0.0100 -V1S C24 C23 DOUBLE y 1.368 0.0100 1.368 0.0100 -V1S C23 F SINGLE n 1.361 0.0100 1.361 0.0100 -V1S N3 H1 SINGLE n 1.016 0.0100 0.882 0.0200 -V1S C25 H2 SINGLE n 1.082 0.0130 0.935 0.0100 -V1S C24 H3 SINGLE n 1.082 0.0130 0.941 0.0154 -V1S C22 H4 SINGLE n 1.082 0.0130 0.941 0.0154 -V1S C21 H5 SINGLE n 1.082 0.0130 0.935 0.0100 -V1S C8 H7 SINGLE n 1.089 0.0100 0.988 0.0164 -V1S C7 H8 SINGLE n 1.089 0.0100 0.980 0.0160 -V1S C7 H9 SINGLE n 1.089 0.0100 0.980 0.0160 -V1S C6 H10 SINGLE n 1.089 0.0100 0.981 0.0163 -V1S C6 H11 SINGLE n 1.089 0.0100 0.981 0.0163 -V1S C5 H12 SINGLE n 1.089 0.0100 0.981 0.0163 -V1S C5 H13 SINGLE n 1.089 0.0100 0.981 0.0163 -V1S C4 H14 SINGLE n 1.089 0.0100 0.981 0.0163 -V1S C4 H15 SINGLE n 1.089 0.0100 0.981 0.0163 -V1S C3 H16 SINGLE n 1.089 0.0100 0.984 0.0100 -V1S C3 H17 SINGLE n 1.089 0.0100 0.984 0.0100 -V1S O1 H18 SINGLE n 0.970 0.0120 0.848 0.0200 -V1S O H19 SINGLE n 0.970 0.0120 0.848 0.0200 -V1S C1 H20 SINGLE n 1.089 0.0100 0.970 0.0100 -V1S C1 H21 SINGLE n 1.089 0.0100 0.970 0.0100 -V1S C H22 SINGLE n 1.089 0.0100 0.973 0.0157 -V1S C H23 SINGLE n 1.089 0.0100 0.973 0.0157 -V1S C H24 SINGLE n 1.089 0.0100 0.973 0.0157 -V1S N H25 SINGLE n 1.016 0.0100 0.873 0.0200 -V1S C10 H26 SINGLE n 1.089 0.0100 0.985 0.0195 -V1S C11 H27 SINGLE n 1.089 0.0100 0.979 0.0179 -V1S C11 H28 SINGLE n 1.089 0.0100 0.979 0.0179 -V1S C17 H29 SINGLE n 1.089 0.0100 0.976 0.0112 -V1S C17 H30 SINGLE n 1.089 0.0100 0.976 0.0112 -V1S C16 H31 SINGLE n 1.089 0.0100 0.980 0.0172 -V1S C16 H32 SINGLE n 1.089 0.0100 0.980 0.0172 -V1S C15 H34 SINGLE n 1.089 0.0100 0.975 0.0100 -V1S C15 H35 SINGLE n 1.089 0.0100 0.975 0.0100 -V1S C15 H36 SINGLE n 1.089 0.0100 0.975 0.0100 -V1S C14 H37 SINGLE n 1.089 0.0100 0.980 0.0172 -V1S C14 H38 SINGLE n 1.089 0.0100 0.980 0.0172 -V1S C13 H39 SINGLE n 1.089 0.0100 0.976 0.0112 -V1S C13 H40 SINGLE n 1.089 0.0100 0.976 0.0112 +V1S N4 C27 TRIPLE n 1.141 0.0100 1.141 0.0100 +V1S C9 O2 DOUBLE n 1.220 0.0149 1.220 0.0149 +V1S C2 O1 SINGLE n 1.394 0.0118 1.394 0.0118 +V1S C10 C11 SINGLE n 1.500 0.0154 1.500 0.0154 +V1S C12 C11 SINGLE n 1.505 0.0145 1.505 0.0145 +V1S C27 C26 SINGLE n 1.421 0.0100 1.421 0.0100 +V1S C9 C10 SINGLE n 1.501 0.0200 1.501 0.0200 +V1S N C9 SINGLE n 1.337 0.0113 1.337 0.0113 +V1S C10 C12 SINGLE n 1.529 0.0127 1.529 0.0127 +V1S C2 O SINGLE n 1.394 0.0118 1.394 0.0118 +V1S C5 C4 SINGLE n 1.523 0.0122 1.523 0.0122 +V1S C4 C3 SINGLE n 1.530 0.0100 1.530 0.0100 +V1S C3 C2 SINGLE n 1.527 0.0102 1.527 0.0102 +V1S C2 C1 SINGLE n 1.527 0.0102 1.527 0.0102 +V1S C6 C5 SINGLE n 1.523 0.0122 1.523 0.0122 +V1S C7 C6 SINGLE n 1.522 0.0200 1.522 0.0200 +V1S C8 N SINGLE n 1.464 0.0100 1.464 0.0100 +V1S C8 C7 SINGLE n 1.534 0.0103 1.534 0.0103 +V1S C18 C8 SINGLE n 1.502 0.0116 1.502 0.0116 +V1S C12 C17 SINGLE n 1.520 0.0102 1.520 0.0102 +V1S C12 C13 SINGLE n 1.520 0.0102 1.520 0.0102 +V1S C17 C16 SINGLE n 1.517 0.0131 1.517 0.0131 +V1S C26 C18 DOUBLE y 1.399 0.0200 1.399 0.0200 +V1S C26 N3 SINGLE y 1.361 0.0199 1.361 0.0199 +V1S C1 C SINGLE n 1.517 0.0100 1.517 0.0100 +V1S N2 C18 SINGLE y 1.353 0.0200 1.353 0.0200 +V1S C14 C13 SINGLE n 1.517 0.0131 1.517 0.0131 +V1S N3 C19 SINGLE y 1.357 0.0100 1.357 0.0100 +V1S C16 N1 SINGLE n 1.459 0.0200 1.459 0.0200 +V1S C19 N2 DOUBLE y 1.335 0.0100 1.335 0.0100 +V1S C19 C20 SINGLE n 1.462 0.0100 1.462 0.0100 +V1S N1 C14 SINGLE n 1.459 0.0200 1.459 0.0200 +V1S N1 C15 SINGLE n 1.469 0.0198 1.469 0.0198 +V1S C20 C21 SINGLE y 1.390 0.0104 1.390 0.0104 +V1S C20 C25 DOUBLE y 1.390 0.0104 1.390 0.0104 +V1S C22 C21 DOUBLE y 1.381 0.0100 1.381 0.0100 +V1S C25 C24 SINGLE y 1.381 0.0100 1.381 0.0100 +V1S C23 C22 SINGLE y 1.368 0.0109 1.368 0.0109 +V1S C24 C23 DOUBLE y 1.368 0.0109 1.368 0.0109 +V1S C23 F SINGLE n 1.361 0.0124 1.361 0.0124 +V1S N3 H1 SINGLE n 1.013 0.0120 0.908 0.0200 +V1S C25 H2 SINGLE n 1.085 0.0150 0.933 0.0100 +V1S C24 H3 SINGLE n 1.085 0.0150 0.942 0.0161 +V1S C22 H4 SINGLE n 1.085 0.0150 0.942 0.0161 +V1S C21 H5 SINGLE n 1.085 0.0150 0.933 0.0100 +V1S C8 H7 SINGLE n 1.092 0.0100 0.989 0.0195 +V1S C7 H8 SINGLE n 1.092 0.0100 0.980 0.0200 +V1S C7 H9 SINGLE n 1.092 0.0100 0.980 0.0200 +V1S C6 H10 SINGLE n 1.092 0.0100 0.982 0.0163 +V1S C6 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +V1S C5 H12 SINGLE n 1.092 0.0100 0.982 0.0163 +V1S C5 H13 SINGLE n 1.092 0.0100 0.982 0.0163 +V1S C4 H14 SINGLE n 1.092 0.0100 0.982 0.0163 +V1S C4 H15 SINGLE n 1.092 0.0100 0.982 0.0163 +V1S C3 H16 SINGLE n 1.092 0.0100 0.978 0.0200 +V1S C3 H17 SINGLE n 1.092 0.0100 0.978 0.0200 +V1S O1 H18 SINGLE n 0.972 0.0180 0.838 0.0200 +V1S O H19 SINGLE n 0.972 0.0180 0.838 0.0200 +V1S C1 H20 SINGLE n 1.092 0.0100 0.970 0.0100 +V1S C1 H21 SINGLE n 1.092 0.0100 0.970 0.0100 +V1S C H22 SINGLE n 1.092 0.0100 0.976 0.0140 +V1S C H23 SINGLE n 1.092 0.0100 0.976 0.0140 +V1S C H24 SINGLE n 1.092 0.0100 0.976 0.0140 +V1S N H25 SINGLE n 1.013 0.0120 0.872 0.0200 +V1S C10 H26 SINGLE n 1.092 0.0100 0.987 0.0200 +V1S C11 H27 SINGLE n 1.092 0.0100 0.979 0.0194 +V1S C11 H28 SINGLE n 1.092 0.0100 0.979 0.0194 +V1S C17 H29 SINGLE n 1.092 0.0100 0.975 0.0113 +V1S C17 H30 SINGLE n 1.092 0.0100 0.975 0.0113 +V1S C16 H31 SINGLE n 1.092 0.0100 0.979 0.0167 +V1S C16 H32 SINGLE n 1.092 0.0100 0.979 0.0167 +V1S C15 H34 SINGLE n 1.092 0.0100 0.980 0.0200 +V1S C15 H35 SINGLE n 1.092 0.0100 0.980 0.0200 +V1S C15 H36 SINGLE n 1.092 0.0100 0.980 0.0200 +V1S C14 H37 SINGLE n 1.092 0.0100 0.979 0.0167 +V1S C14 H38 SINGLE n 1.092 0.0100 0.979 0.0167 +V1S C13 H39 SINGLE n 1.092 0.0100 0.975 0.0113 +V1S C13 H40 SINGLE n 1.092 0.0100 0.975 0.0113 loop_ _chem_comp_angle.comp_id @@ -191,151 +272,151 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -V1S N4 C27 C26 178.257 1.50 -V1S C27 C26 C18 128.788 2.48 -V1S C27 C26 N3 124.121 1.50 -V1S C18 C26 N3 107.090 2.30 -V1S C26 N3 C19 108.614 1.54 -V1S C26 N3 H1 125.469 2.28 -V1S C19 N3 H1 125.917 2.16 -V1S N3 C19 N2 109.455 1.50 -V1S N3 C19 C20 125.446 1.57 -V1S N2 C19 C20 125.099 1.55 -V1S C19 C20 C21 120.730 1.50 -V1S C19 C20 C25 120.730 1.50 -V1S C21 C20 C25 118.540 1.50 -V1S C20 C25 C24 120.910 1.50 -V1S C20 C25 H2 119.596 1.50 -V1S C24 C25 H2 119.495 1.50 -V1S C25 C24 C23 118.352 1.50 -V1S C25 C24 H3 120.831 1.50 -V1S C23 C24 H3 120.816 1.50 -V1S C22 C23 C24 122.933 1.50 -V1S C22 C23 F 118.537 1.50 -V1S C24 C23 F 118.537 1.50 -V1S C21 C22 C23 118.352 1.50 -V1S C21 C22 H4 120.831 1.50 -V1S C23 C22 H4 120.816 1.50 -V1S C20 C21 C22 120.910 1.50 -V1S C20 C21 H5 119.596 1.50 -V1S C22 C21 H5 119.495 1.50 -V1S C18 N2 C19 106.332 1.50 -V1S C8 C18 C26 129.231 3.00 -V1S C8 C18 N2 122.260 3.00 -V1S C26 C18 N2 108.509 1.50 -V1S N C8 C7 111.253 1.50 -V1S N C8 C18 112.515 2.05 -V1S N C8 H7 107.712 1.50 -V1S C7 C8 C18 110.747 2.16 -V1S C7 C8 H7 107.451 1.50 -V1S C18 C8 H7 106.599 1.50 -V1S C6 C7 C8 113.636 1.85 -V1S C6 C7 H8 108.801 1.50 -V1S C6 C7 H9 108.801 1.50 -V1S C8 C7 H8 108.818 1.50 -V1S C8 C7 H9 108.818 1.50 -V1S H8 C7 H9 107.715 1.50 -V1S C5 C6 C7 114.183 2.57 -V1S C5 C6 H10 108.698 1.50 -V1S C5 C6 H11 108.698 1.50 -V1S C7 C6 H10 108.801 1.50 -V1S C7 C6 H11 108.801 1.50 -V1S H10 C6 H11 107.646 1.50 -V1S C4 C5 C6 114.243 1.69 -V1S C4 C5 H12 108.698 1.50 -V1S C4 C5 H13 108.698 1.50 -V1S C6 C5 H12 108.698 1.50 -V1S C6 C5 H13 108.698 1.50 -V1S H12 C5 H13 107.646 1.50 -V1S C5 C4 C3 113.591 1.50 -V1S C5 C4 H14 108.698 1.50 -V1S C5 C4 H15 108.698 1.50 -V1S C3 C4 H14 108.847 1.50 -V1S C3 C4 H15 108.847 1.50 -V1S H14 C4 H15 107.646 1.50 -V1S C4 C3 C2 114.689 1.50 -V1S C4 C3 H16 108.588 1.50 -V1S C4 C3 H17 108.588 1.50 -V1S C2 C3 H16 108.725 1.50 -V1S C2 C3 H17 108.725 1.50 -V1S H16 C3 H17 107.556 1.50 -V1S O1 C2 O 113.458 2.75 -V1S O1 C2 C3 111.123 2.23 -V1S O1 C2 C1 111.123 2.23 -V1S O C2 C3 111.123 2.23 -V1S O C2 C1 111.123 2.23 -V1S C3 C2 C1 115.997 1.50 -V1S C2 O1 H18 108.906 3.00 -V1S C2 O H19 108.906 3.00 -V1S C2 C1 C 113.745 1.50 -V1S C2 C1 H20 108.725 1.50 -V1S C2 C1 H21 108.725 1.50 -V1S C C1 H20 108.810 1.50 -V1S C C1 H21 108.810 1.50 -V1S H20 C1 H21 107.671 1.50 -V1S C1 C H22 109.479 1.50 -V1S C1 C H23 109.479 1.50 -V1S C1 C H24 109.479 1.50 -V1S H22 C H23 109.380 1.50 -V1S H22 C H24 109.380 1.50 -V1S H23 C H24 109.380 1.50 -V1S C9 N C8 122.937 1.62 -V1S C9 N H25 117.734 3.00 -V1S C8 N H25 119.329 2.69 -V1S O2 C9 C10 122.103 1.70 -V1S O2 C9 N 122.630 1.50 -V1S C10 C9 N 115.266 1.71 -V1S C11 C10 C9 117.948 1.97 -V1S C11 C10 C12 60.330 1.50 -V1S C11 C10 H26 116.309 2.12 -V1S C9 C10 C12 118.469 3.00 -V1S C9 C10 H26 115.421 1.92 -V1S C12 C10 H26 116.830 2.57 -V1S C11 C12 C10 59.195 1.50 -V1S C11 C12 C17 117.556 1.50 -V1S C11 C12 C13 117.556 1.50 -V1S C10 C12 C17 120.147 3.00 -V1S C10 C12 C13 120.147 3.00 -V1S C17 C12 C13 112.857 1.50 -V1S C10 C11 C12 60.330 1.50 -V1S C10 C11 H27 117.657 1.50 -V1S C10 C11 H28 117.657 1.50 -V1S C12 C11 H27 119.408 3.00 -V1S C12 C11 H28 119.408 3.00 -V1S H27 C11 H28 114.465 1.70 -V1S C12 C17 C16 111.906 2.44 -V1S C12 C17 H29 109.796 1.50 -V1S C12 C17 H30 109.796 1.50 -V1S C16 C17 H29 109.312 1.50 -V1S C16 C17 H30 109.312 1.50 -V1S H29 C17 H30 107.919 1.50 -V1S C17 C16 N1 110.759 1.50 -V1S C17 C16 H31 109.395 1.50 -V1S C17 C16 H32 109.395 1.50 -V1S N1 C16 H31 109.490 1.50 -V1S N1 C16 H32 109.490 1.50 -V1S H31 C16 H32 108.200 1.50 -V1S C16 N1 C14 109.128 1.50 -V1S C16 N1 C15 110.690 1.50 -V1S C14 N1 C15 110.690 1.50 -V1S N1 C15 H34 109.526 1.50 -V1S N1 C15 H35 109.526 1.50 -V1S N1 C15 H36 109.526 1.50 -V1S H34 C15 H35 109.428 1.50 -V1S H34 C15 H36 109.428 1.50 -V1S H35 C15 H36 109.428 1.50 -V1S C13 C14 N1 110.759 1.50 -V1S C13 C14 H37 109.395 1.50 -V1S C13 C14 H38 109.395 1.50 -V1S N1 C14 H37 109.490 1.50 -V1S N1 C14 H38 109.490 1.50 -V1S H37 C14 H38 108.200 1.50 -V1S C12 C13 C14 111.906 2.44 -V1S C12 C13 H39 109.796 1.50 -V1S C12 C13 H40 109.796 1.50 -V1S C14 C13 H39 109.312 1.50 -V1S C14 C13 H40 109.312 1.50 -V1S H39 C13 H40 107.919 1.50 +V1S N4 C27 C26 180.000 3.00 +V1S C27 C26 C18 127.693 3.00 +V1S C27 C26 N3 125.011 1.50 +V1S C18 C26 N3 107.296 3.00 +V1S C26 N3 C19 107.112 1.50 +V1S C26 N3 H1 126.175 2.99 +V1S C19 N3 H1 126.712 1.50 +V1S N3 C19 N2 110.292 1.50 +V1S N3 C19 C20 124.492 2.08 +V1S N2 C19 C20 125.216 1.50 +V1S C19 C20 C21 120.718 1.68 +V1S C19 C20 C25 120.718 1.68 +V1S C21 C20 C25 118.564 1.50 +V1S C20 C25 C24 120.944 1.50 +V1S C20 C25 H2 119.592 1.50 +V1S C24 C25 H2 119.464 1.50 +V1S C25 C24 C23 118.337 1.50 +V1S C25 C24 H3 120.822 1.50 +V1S C23 C24 H3 120.841 1.50 +V1S C22 C23 C24 122.882 1.50 +V1S C22 C23 F 118.555 1.50 +V1S C24 C23 F 118.555 1.50 +V1S C21 C22 C23 118.337 1.50 +V1S C21 C22 H4 120.822 1.50 +V1S C23 C22 H4 120.841 1.50 +V1S C20 C21 C22 120.944 1.50 +V1S C20 C21 H5 119.592 1.50 +V1S C22 C21 H5 119.464 1.50 +V1S C18 N2 C19 106.247 2.69 +V1S C8 C18 C26 128.182 3.00 +V1S C8 C18 N2 122.766 3.00 +V1S C26 C18 N2 109.053 3.00 +V1S N C8 C7 110.445 2.39 +V1S N C8 C18 109.559 3.00 +V1S N C8 H7 108.197 1.50 +V1S C7 C8 C18 110.212 3.00 +V1S C7 C8 H7 107.949 1.50 +V1S C18 C8 H7 107.671 1.50 +V1S C6 C7 C8 114.384 3.00 +V1S C6 C7 H8 108.791 1.50 +V1S C6 C7 H9 108.791 1.50 +V1S C8 C7 H8 108.473 1.50 +V1S C8 C7 H9 108.473 1.50 +V1S H8 C7 H9 107.693 2.03 +V1S C5 C6 C7 114.412 3.00 +V1S C5 C6 H10 108.648 1.50 +V1S C5 C6 H11 108.648 1.50 +V1S C7 C6 H10 108.791 1.50 +V1S C7 C6 H11 108.791 1.50 +V1S H10 C6 H11 107.566 1.82 +V1S C4 C5 C6 114.444 3.00 +V1S C4 C5 H12 108.648 1.50 +V1S C4 C5 H13 108.648 1.50 +V1S C6 C5 H12 108.648 1.50 +V1S C6 C5 H13 108.648 1.50 +V1S H12 C5 H13 107.566 1.82 +V1S C5 C4 C3 114.040 2.03 +V1S C5 C4 H14 108.648 1.50 +V1S C5 C4 H15 108.648 1.50 +V1S C3 C4 H14 108.959 2.41 +V1S C3 C4 H15 108.959 2.41 +V1S H14 C4 H15 107.566 1.82 +V1S C4 C3 C2 114.804 1.50 +V1S C4 C3 H16 108.891 1.50 +V1S C4 C3 H17 108.891 1.50 +V1S C2 C3 H16 108.316 1.50 +V1S C2 C3 H17 108.316 1.50 +V1S H16 C3 H17 108.006 3.00 +V1S O1 C2 O 111.124 3.00 +V1S O1 C2 C3 109.741 3.00 +V1S O1 C2 C1 109.741 3.00 +V1S O C2 C3 109.741 3.00 +V1S O C2 C1 109.741 3.00 +V1S C3 C2 C1 116.076 1.50 +V1S C2 O1 H18 110.298 3.00 +V1S C2 O H19 110.298 3.00 +V1S C2 C1 C 113.745 1.50 +V1S C2 C1 H20 108.316 1.50 +V1S C2 C1 H21 108.316 1.50 +V1S C C1 H20 108.810 1.50 +V1S C C1 H21 108.810 1.50 +V1S H20 C1 H21 107.661 1.50 +V1S C1 C H22 109.479 1.50 +V1S C1 C H23 109.479 1.50 +V1S C1 C H24 109.479 1.50 +V1S H22 C H23 109.381 1.50 +V1S H22 C H24 109.381 1.50 +V1S H23 C H24 109.381 1.50 +V1S C9 N C8 122.680 3.00 +V1S C9 N H25 118.383 3.00 +V1S C8 N H25 118.937 2.43 +V1S O2 C9 C10 122.033 3.00 +V1S O2 C9 N 123.274 1.50 +V1S C10 C9 N 114.693 1.50 +V1S C11 C10 C9 118.475 3.00 +V1S C11 C10 C12 60.414 1.50 +V1S C11 C10 H26 115.981 3.00 +V1S C9 C10 C12 118.556 3.00 +V1S C9 C10 H26 115.016 2.88 +V1S C12 C10 H26 112.652 1.50 +V1S C11 C12 C10 58.947 1.50 +V1S C11 C12 C17 117.138 3.00 +V1S C11 C12 C13 117.138 3.00 +V1S C10 C12 C17 118.215 3.00 +V1S C10 C12 C13 118.215 3.00 +V1S C17 C12 C13 112.971 1.75 +V1S C10 C11 C12 60.414 1.50 +V1S C10 C11 H27 117.701 1.50 +V1S C10 C11 H28 117.701 1.50 +V1S C12 C11 H27 117.776 1.50 +V1S C12 C11 H28 117.776 1.50 +V1S H27 C11 H28 114.897 2.77 +V1S C12 C17 C16 109.730 1.50 +V1S C12 C17 H29 109.549 1.50 +V1S C12 C17 H30 109.549 1.50 +V1S C16 C17 H29 109.514 1.50 +V1S C16 C17 H30 109.514 1.50 +V1S H29 C17 H30 107.937 1.50 +V1S C17 C16 N1 110.756 1.70 +V1S C17 C16 H31 109.632 1.50 +V1S C17 C16 H32 109.632 1.50 +V1S N1 C16 H31 109.452 1.50 +V1S N1 C16 H32 109.452 1.50 +V1S H31 C16 H32 108.223 1.50 +V1S C16 N1 C14 109.264 1.69 +V1S C16 N1 C15 110.572 1.91 +V1S C14 N1 C15 110.572 1.91 +V1S N1 C15 H34 109.514 1.50 +V1S N1 C15 H35 109.514 1.50 +V1S N1 C15 H36 109.514 1.50 +V1S H34 C15 H35 109.444 1.72 +V1S H34 C15 H36 109.444 1.72 +V1S H35 C15 H36 109.444 1.72 +V1S C13 C14 N1 110.756 1.70 +V1S C13 C14 H37 109.632 1.50 +V1S C13 C14 H38 109.632 1.50 +V1S N1 C14 H37 109.452 1.50 +V1S N1 C14 H38 109.452 1.50 +V1S H37 C14 H38 108.223 1.50 +V1S C12 C13 C14 109.730 1.50 +V1S C12 C13 H39 109.549 1.50 +V1S C12 C13 H40 109.549 1.50 +V1S C14 C13 H39 109.514 1.50 +V1S C14 C13 H40 109.514 1.50 +V1S H39 C13 H40 107.937 1.50 loop_ _chem_comp_tor.comp_id @@ -347,42 +428,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -V1S const_17 C20 C21 C22 C23 0.000 10.0 2 -V1S const_sp2_sp2_8 C20 C19 N2 C18 180.000 5.0 2 -V1S sp2_sp3_16 N2 C18 C8 N -30.000 10.0 6 -V1S sp3_sp3_130 H8 C7 C8 N 60.000 10.0 3 -V1S sp2_sp3_10 H25 N C8 C7 180.000 10.0 6 -V1S sp3_sp3_121 H10 C6 C7 C8 60.000 10.0 3 -V1S sp3_sp3_112 H12 C5 C6 C7 60.000 10.0 3 -V1S sp3_sp3_76 H14 C4 C5 C6 60.000 10.0 3 -V1S sp3_sp3_85 H16 C3 C4 C5 60.000 10.0 3 -V1S sp3_sp3_97 C1 C2 C3 C4 -60.000 10.0 3 -V1S sp2_sp3_1 O2 C9 C10 C11 0.000 10.0 6 -V1S other_tor_1 N4 C27 C26 C18 90.000 10.0 1 -V1S sp3_sp3_73 C3 C4 C5 C6 180.000 10.0 3 -V1S sp3_sp3_103 H20 C1 C2 O1 60.000 10.0 3 -V1S sp3_sp3_148 H23 C C1 C2 60.000 10.0 3 -V1S sp3_sp3_61 C11 C10 C12 C13 180.000 10.0 3 -V1S sp2_sp3_3 O2 C9 C10 H26 -120.000 10.0 6 -V1S sp3_sp3_69 H26 C10 C12 C11 180.000 10.0 3 -V1S sp3_sp3_1 C9 C10 C11 C12 60.000 10.0 3 -V1S sp3_sp3_24 C11 C12 C17 H30 180.000 10.0 3 -V1S const_33 C18 C26 N3 C19 0.000 10.0 2 -V1S const_sp2_sp2_6 C8 C18 N2 C19 180.000 5.0 2 -V1S sp3_sp3_146 H22 C C1 H20 -60.000 10.0 3 -V1S sp3_sp3_30 N1 C16 C17 H30 180.000 10.0 3 -V1S sp3_sp3_40 H31 C16 N1 C15 60.000 10.0 3 -V1S sp3_sp3_158 H36 C15 N1 C14 -60.000 10.0 3 -V1S sp3_sp3_46 H37 C14 N1 C15 -60.000 10.0 3 -V1S sp3_sp3_51 C12 C13 C14 H38 -60.000 10.0 3 -V1S const_11 C20 C19 N3 C26 180.000 10.0 2 -V1S const_sp2_sp2_9 N2 C19 N3 C26 0.000 5.0 2 -V1S sp2_sp2_8 N2 C19 C20 C25 180.000 5.0 2 -V1S const_17 C20 C21 C22 C23 0.000 10.0 2 -V1S const_39 C9 C10 C11 H27 180.000 10.0 2 -V1S const_31 H3 C24 C25 C20 180.000 10.0 2 -V1S const_29 C23 C24 C25 C20 0.000 10.0 2 -V1S const_24 H4 C22 C23 F 0.000 10.0 2 +V1S const_0 C20 C21 C22 C23 0.000 0.0 1 +V1S const_1 C8 C18 N2 C19 180.000 0.0 1 +V1S sp2_sp3_1 C26 C18 C8 C7 -90.000 20.0 6 +V1S sp3_sp3_1 C6 C7 C8 N 180.000 10.0 3 +V1S sp2_sp3_2 C9 N C8 C7 0.000 20.0 6 +V1S sp3_sp3_2 C5 C6 C7 C8 180.000 10.0 3 +V1S sp3_sp3_3 C4 C5 C6 C7 180.000 10.0 3 +V1S sp3_sp3_4 C3 C4 C5 C6 180.000 10.0 3 +V1S sp3_sp3_5 C2 C3 C4 C5 180.000 10.0 3 +V1S sp3_sp3_6 O1 C2 C3 C4 60.000 10.0 3 +V1S sp3_sp3_7 O C2 O1 H18 60.000 10.0 3 +V1S sp3_sp3_8 C3 C2 O H19 60.000 10.0 3 +V1S sp3_sp3_9 C C1 C2 O1 180.000 10.0 3 +V1S sp3_sp3_10 H22 C C1 H20 -60.000 10.0 3 +V1S sp2_sp2_1 O2 C9 N C8 0.000 5.0 2 +V1S sp2_sp3_3 O2 C9 C10 C11 0.000 20.0 6 +V1S sp3_sp3_11 H26 C10 C12 C13 -60.000 10.0 3 +V1S sp3_sp3_12 C9 C10 C11 C12 60.000 10.0 3 +V1S sp3_sp3_13 C11 C12 C17 C16 -60.000 10.0 3 +V1S sp3_sp3_14 C11 C12 C13 H39 60.000 10.0 3 +V1S const_2 C8 C18 C26 C27 0.000 0.0 1 +V1S const_3 C27 C26 N3 H1 0.000 0.0 1 +V1S sp3_sp3_15 N1 C16 C17 C12 -60.000 10.0 3 +V1S sp3_sp3_16 C17 C16 N1 C15 180.000 10.0 3 +V1S sp3_sp3_17 H35 C15 N1 C14 60.000 10.0 3 +V1S sp3_sp3_18 C13 C14 N1 C15 60.000 10.0 3 +V1S sp3_sp3_19 C12 C13 C14 N1 60.000 10.0 3 +V1S const_4 N2 C19 N3 C26 0.000 0.0 1 +V1S const_5 N3 C19 N2 C18 0.000 0.0 1 +V1S sp2_sp2_2 N3 C19 C20 C25 0.000 5.0 2 +V1S const_6 C19 C20 C21 C22 180.000 0.0 1 +V1S const_7 C19 C20 C25 H2 0.000 0.0 1 +V1S const_8 C23 C24 C25 C20 0.000 0.0 1 +V1S const_9 F C23 C24 C25 180.000 0.0 1 +V1S const_10 C21 C22 C23 F 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -392,11 +472,11 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -V1S chir_1 C8 N C18 C7 positive -V1S chir_2 C2 O1 O C3 both -V1S chir_3 C10 C9 C12 C11 positive +V1S chir_1 C8 N C18 C7 positive +V1S chir_2 C10 C9 C12 C11 positive +V1S chir_3 C2 O1 O C3 both V1S chir_4 C12 C10 C17 C13 both -V1S chir_5 N1 C16 C14 C15 both +V1S chir_5 N1 C16 C14 C15 both loop_ _chem_comp_plane_atom.comp_id @@ -410,28 +490,54 @@ V1S plan-1 C22 0.020 V1S plan-1 C23 0.020 V1S plan-1 C24 0.020 V1S plan-1 C25 0.020 -V1S plan-1 F 0.020 -V1S plan-1 H2 0.020 -V1S plan-1 H3 0.020 -V1S plan-1 H4 0.020 -V1S plan-1 H5 0.020 +V1S plan-1 F 0.020 +V1S plan-1 H2 0.020 +V1S plan-1 H3 0.020 +V1S plan-1 H4 0.020 +V1S plan-1 H5 0.020 V1S plan-2 C18 0.020 V1S plan-2 C19 0.020 V1S plan-2 C20 0.020 V1S plan-2 C26 0.020 V1S plan-2 C27 0.020 -V1S plan-2 C8 0.020 -V1S plan-2 H1 0.020 -V1S plan-2 N2 0.020 -V1S plan-2 N3 0.020 -V1S plan-3 C8 0.020 -V1S plan-3 C9 0.020 +V1S plan-2 C8 0.020 +V1S plan-2 H1 0.020 +V1S plan-2 N2 0.020 +V1S plan-2 N3 0.020 +V1S plan-3 C8 0.020 +V1S plan-3 C9 0.020 V1S plan-3 H25 0.020 -V1S plan-3 N 0.020 +V1S plan-3 N 0.020 V1S plan-4 C10 0.020 -V1S plan-4 C9 0.020 -V1S plan-4 N 0.020 -V1S plan-4 O2 0.020 +V1S plan-4 C9 0.020 +V1S plan-4 N 0.020 +V1S plan-4 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +V1S ring-1 C20 YES +V1S ring-1 C25 YES +V1S ring-1 C24 YES +V1S ring-1 C23 YES +V1S ring-1 C22 YES +V1S ring-1 C21 YES +V1S ring-2 C26 YES +V1S ring-2 N3 YES +V1S ring-2 C19 YES +V1S ring-2 N2 YES +V1S ring-2 C18 YES +V1S ring-3 C10 NO +V1S ring-3 C12 NO +V1S ring-3 C11 NO +V1S ring-4 C12 NO +V1S ring-4 C17 NO +V1S ring-4 C16 NO +V1S ring-4 N1 NO +V1S ring-4 C14 NO +V1S ring-4 C13 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -439,20 +545,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -V1S SMILES ACDLabs 12.01 N#Cc1c(nc(n1)c2ccc(cc2)F)C(NC(C4C3(CCN(C)CC3)C4)=O)CCCCCC(CC)(O)O -V1S InChI InChI 1.03 InChI=1S/C28H38FN5O3/c1-3-28(36,37)12-6-4-5-7-22(32-26(35)21-17-27(21)13-15-34(2)16-14-27)24-23(18-30)31-25(33-24)19-8-10-20(29)11-9-19/h8-11,21-22,36-37H,3-7,12-17H2,1-2H3,(H,31,33)(H,32,35)/t21-,22+/m1/s1 -V1S InChIKey InChI 1.03 HQQQLMWKYHVCDC-YADHBBJMSA-N -V1S SMILES_CANONICAL CACTVS 3.385 CCC(O)(O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c3nc([nH]c3C#N)c4ccc(F)cc4 -V1S SMILES CACTVS 3.385 CCC(O)(O)CCCCC[CH](NC(=O)[CH]1CC12CCN(C)CC2)c3nc([nH]c3C#N)c4ccc(F)cc4 -V1S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CCC(CCCCC[C@@H](c1c([nH]c(n1)c2ccc(cc2)F)C#N)NC(=O)[C@H]3CC34CCN(CC4)C)(O)O -V1S SMILES "OpenEye OEToolkits" 2.0.7 CCC(CCCCCC(c1c([nH]c(n1)c2ccc(cc2)F)C#N)NC(=O)C3CC34CCN(CC4)C)(O)O +V1S SMILES ACDLabs 12.01 "N#Cc1c(nc(n1)c2ccc(cc2)F)C(NC(C4C3(CCN(C)CC3)C4)=O)CCCCCC(CC)(O)O" +V1S InChI InChI 1.03 "InChI=1S/C28H38FN5O3/c1-3-28(36,37)12-6-4-5-7-22(32-26(35)21-17-27(21)13-15-34(2)16-14-27)24-23(18-30)31-25(33-24)19-8-10-20(29)11-9-19/h8-11,21-22,36-37H,3-7,12-17H2,1-2H3,(H,31,33)(H,32,35)/t21-,22+/m1/s1" +V1S InChIKey InChI 1.03 HQQQLMWKYHVCDC-YADHBBJMSA-N +V1S SMILES_CANONICAL CACTVS 3.385 "CCC(O)(O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c3nc([nH]c3C#N)c4ccc(F)cc4" +V1S SMILES CACTVS 3.385 "CCC(O)(O)CCCCC[CH](NC(=O)[CH]1CC12CCN(C)CC2)c3nc([nH]c3C#N)c4ccc(F)cc4" +V1S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(CCCCC[C@@H](c1c([nH]c(n1)c2ccc(cc2)F)C#N)NC(=O)[C@H]3CC34CCN(CC4)C)(O)O" +V1S SMILES "OpenEye OEToolkits" 2.0.7 "CCC(CCCCCC(c1c([nH]c(n1)c2ccc(cc2)F)C#N)NC(=O)C3CC34CCN(CC4)C)(O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -V1S acedrg 243 "dictionary generator" -V1S acedrg_database 11 "data source" -V1S rdkit 2017.03.2 "Chemoinformatics tool" -V1S refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +V1S acedrg 326 "dictionary generator" +V1S acedrg_database 12 "data source" +V1S rdkit 2023.03.3 "Chemoinformatics tool" +V1S servalcat 0.4.120 'optimization tool' diff --git a/v/V3D.cif b/v/V3D.cif index fbbb8fdf6..1eb04601f 100644 --- a/v/V3D.cif +++ b/v/V3D.cif @@ -13,184 +13,269 @@ data_comp_V3D loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -V3D C1 C CH3 0 8.132 -1.329 3.976 -V3D O2 O O2 0 7.165 -0.891 3.018 -V3D C3 C CR6 0 7.488 -0.827 1.688 -V3D C4 C CR16 0 8.681 -1.210 1.103 -V3D C5 C CR16 0 8.860 -1.084 -0.285 -V3D C6 C CR16 0 7.883 -0.587 -1.112 -V3D C7 C CR56 0 6.675 -0.199 -0.527 -V3D N8 N NR5 0 5.539 0.323 -1.084 -V3D C9 C CR5 0 4.608 0.540 -0.087 -V3D C10 C CR15 0 5.149 0.163 1.115 -V3D C11 C CR56 0 6.461 -0.312 0.865 -V3D C12 C C 0 3.267 1.101 -0.311 -V3D O13 O O 0 2.594 1.466 0.656 -V3D N14 N NH1 0 2.779 1.186 -1.571 -V3D C15 C CH1 0 1.430 1.671 -1.843 -V3D C17 C CH2 0 1.287 2.170 -3.282 -V3D C18 C CH1 0 2.115 3.406 -3.643 -V3D C19 C CH3 0 2.121 3.623 -5.151 -V3D C20 C CH3 0 1.617 4.657 -2.919 -V3D C21 C C 0 0.418 0.557 -1.552 -V3D O22 O O 0 0.443 -0.474 -2.223 -V3D N23 N NH1 0 -0.460 0.768 -0.559 -V3D C24 C CH1 0 -1.334 -0.272 -0.029 -V3D C26 C CH2 0 -0.523 -1.248 0.833 -V3D C27 C CH1 0 -1.235 -2.524 1.303 -V3D C29 C CH2 0 -0.480 -3.333 2.353 -V3D C30 C CH2 0 0.018 -4.574 1.625 -V3D N31 N NR5 0 -0.812 -4.630 0.428 -V3D C32 C CR5 0 -1.519 -3.532 0.204 -V3D O33 O O 0 -2.297 -3.362 -0.750 -V3D C34 C C 0 -2.498 0.344 0.754 -V3D O35 O O 0 -2.299 1.099 1.679 -V3D C36 C CH2 0 -3.905 -0.026 0.333 -V3D O1 O O2 0 -4.946 0.633 1.094 -V3D C8 C C 0 -6.217 0.244 0.893 -V3D C13 C CR6 0 -7.174 0.827 1.891 -V3D C14 C CR16 0 -6.677 1.458 3.053 -V3D C16 C CR16 0 -7.534 2.008 3.998 -V3D C22 C CR16 0 -8.902 1.943 3.818 -V3D C23 C CR16 0 -9.428 1.331 2.693 -V3D C25 C CR6 0 -8.585 0.769 1.721 -V3D O3 O O 0 -6.539 -0.496 -0.004 -V3D C2 C CSP 0 -9.204 0.151 0.580 -V3D N1 N NSP 0 -9.717 -0.369 -0.306 -V3D H1 H H 0 8.914 -0.755 3.932 -V3D H2 H H 0 8.389 -2.245 3.778 -V3D H3 H H 0 7.746 -1.285 4.865 -V3D H4 H H 0 9.381 -1.559 1.635 -V3D H5 H H 0 9.684 -1.352 -0.662 -V3D H6 H H 0 8.020 -0.509 -2.040 -V3D H7 H H 0 5.425 0.489 -1.944 -V3D H8 H H 0 4.725 0.210 1.955 -V3D H9 H H 0 3.270 0.938 -2.249 -V3D H10 H H 0 1.241 2.430 -1.238 -V3D H11 H H 0 0.344 2.372 -3.447 -V3D H12 H H 0 1.540 1.443 -3.886 -V3D H13 H H 0 3.047 3.241 -3.357 -V3D H14 H H 0 2.666 4.400 -5.365 -V3D H15 H H 0 1.211 3.771 -5.461 -V3D H16 H H 0 2.490 2.838 -5.591 -V3D H17 H H 0 0.823 4.446 -2.398 -V3D H18 H H 0 1.400 5.351 -3.567 -V3D H19 H H 0 2.314 4.983 -2.323 -V3D H20 H H 0 -0.518 1.568 -0.212 -V3D H21 H H 0 -1.718 -0.773 -0.791 -V3D H22 H H 0 -0.211 -0.764 1.625 -V3D H23 H H 0 0.272 -1.517 0.329 -V3D H24 H H 0 -2.105 -2.269 1.699 -V3D H25 H H 0 0.274 -2.822 2.713 -V3D H26 H H 0 -1.071 -3.582 3.093 -V3D H27 H H 0 -0.103 -5.379 2.176 -V3D H28 H H 0 0.969 -4.491 1.392 -V3D H29 H H 0 -0.847 -5.325 -0.103 -V3D H30 H H 0 -4.016 -0.997 0.426 -V3D H31 H H 0 -4.026 0.210 -0.611 -V3D H32 H H 0 -5.750 1.511 3.194 -V3D H33 H H 0 -7.180 2.425 4.766 -V3D H34 H H 0 -9.481 2.318 4.463 -V3D H35 H H 0 -10.362 1.294 2.580 +V3D C1 C1 C CH3 0 8.460 -4.674 -0.100 +V3D O2 O1 O O 0 7.516 -3.593 -0.209 +V3D C3 C2 C CR6 0 7.380 -2.858 -1.358 +V3D C4 C3 C CR16 0 8.072 -2.988 -2.557 +V3D C5 C4 C CR16 0 7.785 -2.132 -3.628 +V3D C6 C5 C CR16 0 6.835 -1.152 -3.551 +V3D C7 C6 C CR56 0 6.141 -1.020 -2.354 +V3D N8 N1 N NH1 0 5.153 -0.146 -1.994 +V3D C9 C7 C CR5 0 4.776 -0.401 -0.693 +V3D C10 C8 C CR15 0 5.524 -1.448 -0.224 +V3D C11 C9 C CR56 0 6.394 -1.853 -1.255 +V3D C12 C10 C C 0 3.727 0.360 0.009 +V3D O13 O2 O O 0 3.521 0.083 1.195 +V3D N14 N2 N NH1 0 3.017 1.318 -0.641 +V3D C15 C11 C CH1 0 2.006 2.182 -0.011 +V3D C17 C12 C CH2 0 1.883 3.540 -0.729 +V3D C18 C13 C CH1 0 3.061 4.537 -0.561 +V3D C19 C14 C CH3 0 3.387 5.288 -1.869 +V3D C20 C15 C CH3 0 2.838 5.526 0.604 +V3D C21 C16 C C 0 0.642 1.482 0.027 +V3D O22 O3 O O 0 0.295 0.784 -0.940 +V3D N23 N3 N NH1 0 -0.133 1.678 1.111 +V3D C24 C17 C CH1 0 -1.470 1.121 1.307 +V3D C26 C18 C CH2 0 -1.772 0.827 2.793 +V3D C27 C19 C CH1 0 -3.074 0.086 3.138 +V3D C29 C20 C CH2 0 -3.516 0.067 4.608 +V3D C30 C21 C CH2 0 -3.161 -1.331 5.091 +V3D N31 N4 N NH1 0 -3.115 -2.114 3.865 +V3D C32 C22 C CR5 0 -3.070 -1.389 2.752 +V3D O33 O4 O O 0 -3.043 -1.837 1.592 +V3D C34 C23 C C 0 -2.463 2.088 0.649 +V3D O35 O5 O O 0 -2.587 3.231 1.042 +V3D C36 C24 C CH2 0 -3.293 1.605 -0.528 +V3D O1 O6 O O 0 -4.245 0.589 -0.178 +V3D C8 C25 C C 0 -4.970 0.019 -1.151 +V3D C13 C26 C CR6 0 -5.961 -0.979 -0.626 +V3D C14 C27 C CR16 0 -6.234 -1.049 0.732 +V3D C16 C28 C CR16 0 -7.139 -1.960 1.249 +V3D C22 C29 C CR16 0 -7.781 -2.850 0.415 +V3D C23 C30 C CR16 0 -7.526 -2.828 -0.937 +V3D C25 C31 C CR6 0 -6.621 -1.907 -1.460 +V3D O3 O7 O O 0 -4.863 0.313 -2.318 +V3D C2 C32 C CSP 0 -6.405 -1.943 -2.880 +V3D N1 N5 N NSP 0 -6.232 -1.972 -4.010 +V3D H1 H1 H H 0 8.256 -5.350 -0.767 +V3D H2 H2 H H 0 8.399 -5.064 0.787 +V3D H3 H3 H H 0 9.359 -4.334 -0.243 +V3D H4 H4 H H 0 8.735 -3.649 -2.656 +V3D H5 H5 H H 0 8.266 -2.238 -4.429 +V3D H6 H6 H H 0 6.656 -0.586 -4.283 +V3D H7 H7 H H 0 4.824 0.478 -2.516 +V3D H8 H8 H H 0 5.471 -1.829 0.633 +V3D H9 H9 H H 0 3.128 1.424 -1.499 +V3D H10 H10 H H 0 2.289 2.356 0.928 +V3D H11 H11 H H 0 1.054 3.976 -0.429 +V3D H12 H12 H H 0 1.753 3.362 -1.686 +V3D H13 H13 H H 0 3.873 4.012 -0.334 +V3D H14 H14 H H 0 4.150 5.876 -1.731 +V3D H15 H15 H H 0 2.618 5.817 -2.145 +V3D H16 H16 H H 0 3.602 4.646 -2.568 +V3D H17 H17 H H 0 2.671 5.031 1.424 +V3D H18 H18 H H 0 2.073 6.095 0.411 +V3D H19 H19 H H 0 3.630 6.080 0.721 +V3D H20 H20 H H 0 0.163 2.198 1.752 +V3D H21 H21 H H 0 -1.512 0.260 0.827 +V3D H22 H22 H H 0 -1.023 0.304 3.152 +V3D H23 H23 H H 0 -1.773 1.684 3.271 +V3D H24 H24 H H 0 -3.815 0.507 2.635 +V3D H25 H25 H H 0 -4.477 0.224 4.683 +V3D H26 H26 H H 0 -3.044 0.745 5.131 +V3D H27 H27 H H 0 -2.287 -1.338 5.550 +V3D H28 H28 H H 0 -3.847 -1.679 5.709 +V3D H29 H29 H H 0 -3.116 -2.987 3.855 +V3D H30 H30 H H 0 -2.687 1.255 -1.222 +V3D H31 H31 H H 0 -3.788 2.368 -0.908 +V3D H32 H32 H H 0 -5.815 -0.446 1.319 +V3D H33 H33 H H 0 -7.312 -1.974 2.175 +V3D H34 H34 H H 0 -8.394 -3.475 0.771 +V3D H35 H35 H H 0 -7.964 -3.437 -1.509 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +V3D C1 C(OC[6a])(H)3 +V3D O2 O(C[6a]C[5a,6a]C[6a])(CH3) +V3D C3 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(OC){1|N<3>,2|C<3>,2|H<1>} +V3D C4 C[6a](C[6a]C[5a,6a]O)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V3D C5 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|N<3>,1|O<2>} +V3D C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +V3D C7 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|O<2>,2|C<3>,2|H<1>} +V3D N8 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>} +V3D C9 C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO){2|C<3>} +V3D C10 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,1|O<2>,2|C<3>} +V3D C11 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]O){2|C<3>,3|H<1>} +V3D C12 C(C[5a]C[5a]N[5a])(NCH)(O) +V3D O13 O(CC[5a]N) +V3D N14 N(CC[5a]O)(CCCH)(H) +V3D C15 C(CCHH)(CNO)(NCH)(H) +V3D C17 C(CCCH)(CCHN)(H)2 +V3D C18 C(CCHH)(CH3)2(H) +V3D C19 C(CCCH)(H)3 +V3D C20 C(CCCH)(H)3 +V3D C21 C(CCHN)(NCH)(O) +V3D O22 O(CCN) +V3D N23 N(CCCH)(CCO)(H) +V3D C24 C(CC[5]HH)(CCO)(NCH)(H) +V3D C26 C(C[5]C[5]2H)(CCHN)(H)2 +V3D C27 C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHH)(H){3|H<1>} +V3D C29 C[5](C[5]C[5]CH)(C[5]N[5]HH)(H)2{1|H<1>,1|O<1>} +V3D C30 C[5](C[5]C[5]HH)(N[5]C[5]H)(H)2{1|C<4>,1|H<1>,1|O<1>} +V3D N31 N[5](C[5]C[5]HH)(C[5]C[5]O)(H){1|C<4>,3|H<1>} +V3D C32 C[5](C[5]C[5]CH)(N[5]C[5]H)(O){4|H<1>} +V3D O33 O(C[5]C[5]N[5]) +V3D C34 C(CCHN)(CHHO)(O) +V3D O35 O(CCC) +V3D C36 C(CCO)(OC)(H)2 +V3D O1 O(CC[6a]O)(CCHH) +V3D C8 C(C[6a]C[6a]2)(OC)(O) +V3D C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(COO){1|C<3>,2|H<1>} +V3D C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +V3D C16 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +V3D C22 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +V3D C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V3D C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +V3D O3 O(CC[6a]O) +V3D C2 C(C[6a]C[6a]2)(N) +V3D N1 N(CC[6a]) +V3D H1 H(CHHO) +V3D H2 H(CHHO) +V3D H3 H(CHHO) +V3D H4 H(C[6a]C[6a]2) +V3D H5 H(C[6a]C[6a]2) +V3D H6 H(C[6a]C[5a,6a]C[6a]) +V3D H7 H(N[5a]C[5a,6a]C[5a]) +V3D H8 H(C[5a]C[5a,6a]C[5a]) +V3D H9 H(NCC) +V3D H10 H(CCCN) +V3D H11 H(CCCH) +V3D H12 H(CCCH) +V3D H13 H(CC3) +V3D H14 H(CCHH) +V3D H15 H(CCHH) +V3D H16 H(CCHH) +V3D H17 H(CCHH) +V3D H18 H(CCHH) +V3D H19 H(CCHH) +V3D H20 H(NCC) +V3D H21 H(CCCN) +V3D H22 H(CC[5]CH) +V3D H23 H(CC[5]CH) +V3D H24 H(C[5]C[5]2C) +V3D H25 H(C[5]C[5]2H) +V3D H26 H(C[5]C[5]2H) +V3D H27 H(C[5]C[5]N[5]H) +V3D H28 H(C[5]C[5]N[5]H) +V3D H29 H(N[5]C[5]2) +V3D H30 H(CCHO) +V3D H31 H(CCHO) +V3D H32 H(C[6a]C[6a]2) +V3D H33 H(C[6a]C[6a]2) +V3D H34 H(C[6a]C[6a]2) +V3D H35 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -V3D C5 C6 DOUBLE y 1.368 0.0100 1.368 0.0100 -V3D C6 C7 SINGLE y 1.392 0.0100 1.392 0.0100 +V3D C5 C6 DOUBLE y 1.367 0.0100 1.367 0.0100 +V3D C6 C7 SINGLE y 1.391 0.0100 1.391 0.0100 V3D C32 O33 DOUBLE n 1.243 0.0200 1.243 0.0200 -V3D C4 C5 SINGLE y 1.402 0.0100 1.402 0.0100 -V3D C7 N8 SINGLE y 1.366 0.0100 1.366 0.0100 -V3D N8 C9 SINGLE y 1.377 0.0100 1.377 0.0100 -V3D C7 C11 DOUBLE y 1.411 0.0100 1.411 0.0100 -V3D N31 C32 SINGLE n 1.326 0.0200 1.326 0.0200 -V3D C27 C32 SINGLE n 1.517 0.0100 1.517 0.0100 -V3D C30 N31 SINGLE n 1.459 0.0100 1.459 0.0100 -V3D C12 O13 DOUBLE n 1.231 0.0100 1.231 0.0100 -V3D C3 C4 DOUBLE y 1.377 0.0100 1.377 0.0100 -V3D C9 C12 SINGLE n 1.466 0.0100 1.466 0.0100 -V3D C9 C10 DOUBLE y 1.371 0.0100 1.371 0.0100 -V3D C3 C11 SINGLE y 1.401 0.0188 1.401 0.0188 -V3D C10 C11 SINGLE y 1.420 0.0100 1.420 0.0100 -V3D C12 N14 SINGLE n 1.346 0.0104 1.346 0.0104 -V3D O2 C3 SINGLE n 1.365 0.0100 1.365 0.0100 -V3D C26 C27 SINGLE n 1.530 0.0159 1.530 0.0159 -V3D C27 C29 SINGLE n 1.522 0.0147 1.522 0.0147 -V3D C29 C30 SINGLE n 1.522 0.0200 1.522 0.0200 -V3D C24 C26 SINGLE n 1.530 0.0104 1.530 0.0104 -V3D C18 C19 SINGLE n 1.521 0.0151 1.521 0.0151 -V3D N14 C15 SINGLE n 1.454 0.0100 1.454 0.0100 -V3D C1 O2 SINGLE n 1.425 0.0171 1.425 0.0171 -V3D C15 C21 SINGLE n 1.530 0.0100 1.530 0.0100 -V3D C15 C17 SINGLE n 1.528 0.0100 1.528 0.0100 -V3D C21 N23 SINGLE n 1.337 0.0100 1.337 0.0100 -V3D N23 C24 SINGLE n 1.453 0.0100 1.453 0.0100 -V3D C17 C18 SINGLE n 1.528 0.0105 1.528 0.0105 -V3D C18 C20 SINGLE n 1.521 0.0151 1.521 0.0151 -V3D C21 O22 DOUBLE n 1.229 0.0102 1.229 0.0102 -V3D C24 C34 SINGLE n 1.529 0.0100 1.529 0.0100 -V3D C34 O35 DOUBLE n 1.209 0.0200 1.209 0.0200 -V3D C34 C36 SINGLE n 1.510 0.0148 1.510 0.0148 -V3D C36 O1 SINGLE n 1.440 0.0118 1.440 0.0118 -V3D O1 C8 SINGLE n 1.334 0.0125 1.334 0.0125 -V3D C8 C13 SINGLE n 1.490 0.0100 1.490 0.0100 -V3D C13 C14 DOUBLE y 1.393 0.0157 1.393 0.0157 -V3D C14 C16 SINGLE y 1.387 0.0100 1.387 0.0100 -V3D C16 C22 DOUBLE y 1.380 0.0100 1.380 0.0100 -V3D C22 C23 SINGLE y 1.382 0.0100 1.382 0.0100 -V3D C23 C25 DOUBLE y 1.399 0.0100 1.399 0.0100 -V3D C13 C25 SINGLE y 1.411 0.0100 1.411 0.0100 -V3D C8 O3 DOUBLE n 1.204 0.0101 1.204 0.0101 -V3D C25 C2 SINGLE n 1.436 0.0100 1.436 0.0100 -V3D C2 N1 TRIPLE n 1.149 0.0200 1.149 0.0200 -V3D C1 H1 SINGLE n 1.089 0.0100 0.971 0.0157 -V3D C1 H2 SINGLE n 1.089 0.0100 0.971 0.0157 -V3D C1 H3 SINGLE n 1.089 0.0100 0.971 0.0157 -V3D C4 H4 SINGLE n 1.082 0.0130 0.947 0.0200 -V3D C5 H5 SINGLE n 1.082 0.0130 0.945 0.0173 -V3D C6 H6 SINGLE n 1.082 0.0130 0.942 0.0188 -V3D N8 H7 SINGLE n 1.016 0.0100 0.885 0.0200 -V3D C10 H8 SINGLE n 1.082 0.0130 0.942 0.0200 -V3D N14 H9 SINGLE n 1.016 0.0100 0.873 0.0101 -V3D C15 H10 SINGLE n 1.089 0.0100 0.991 0.0200 -V3D C17 H11 SINGLE n 1.089 0.0100 0.978 0.0119 -V3D C17 H12 SINGLE n 1.089 0.0100 0.978 0.0119 -V3D C18 H13 SINGLE n 1.089 0.0100 0.989 0.0162 -V3D C19 H14 SINGLE n 1.089 0.0100 0.973 0.0146 -V3D C19 H15 SINGLE n 1.089 0.0100 0.973 0.0146 -V3D C19 H16 SINGLE n 1.089 0.0100 0.973 0.0146 -V3D C20 H17 SINGLE n 1.089 0.0100 0.973 0.0146 -V3D C20 H18 SINGLE n 1.089 0.0100 0.973 0.0146 -V3D C20 H19 SINGLE n 1.089 0.0100 0.973 0.0146 -V3D N23 H20 SINGLE n 1.016 0.0100 0.873 0.0200 -V3D C24 H21 SINGLE n 1.089 0.0100 0.991 0.0200 -V3D C26 H22 SINGLE n 1.089 0.0100 0.980 0.0152 -V3D C26 H23 SINGLE n 1.089 0.0100 0.980 0.0152 -V3D C27 H24 SINGLE n 1.089 0.0100 0.990 0.0175 -V3D C29 H25 SINGLE n 1.089 0.0100 0.979 0.0148 -V3D C29 H26 SINGLE n 1.089 0.0100 0.979 0.0148 -V3D C30 H27 SINGLE n 1.089 0.0100 0.983 0.0118 -V3D C30 H28 SINGLE n 1.089 0.0100 0.983 0.0118 -V3D N31 H29 SINGLE n 1.016 0.0100 0.875 0.0200 -V3D C36 H30 SINGLE n 1.089 0.0100 0.981 0.0132 -V3D C36 H31 SINGLE n 1.089 0.0100 0.981 0.0132 -V3D C14 H32 SINGLE n 1.082 0.0130 0.941 0.0168 -V3D C16 H33 SINGLE n 1.082 0.0130 0.943 0.0180 -V3D C22 H34 SINGLE n 1.082 0.0130 0.944 0.0150 -V3D C23 H35 SINGLE n 1.082 0.0130 0.941 0.0168 +V3D C4 C5 SINGLE y 1.401 0.0100 1.401 0.0100 +V3D C7 N8 SINGLE y 1.367 0.0105 1.367 0.0105 +V3D N8 C9 SINGLE y 1.375 0.0100 1.375 0.0100 +V3D C7 C11 DOUBLE y 1.403 0.0100 1.403 0.0100 +V3D N31 C32 SINGLE n 1.329 0.0126 1.329 0.0126 +V3D C27 C32 SINGLE n 1.522 0.0100 1.522 0.0100 +V3D C30 N31 SINGLE n 1.456 0.0100 1.456 0.0100 +V3D C12 O13 DOUBLE n 1.232 0.0107 1.232 0.0107 +V3D C3 C4 DOUBLE y 1.381 0.0120 1.381 0.0120 +V3D C9 C12 SINGLE n 1.466 0.0104 1.466 0.0104 +V3D C9 C10 DOUBLE y 1.369 0.0100 1.369 0.0100 +V3D C3 C11 SINGLE y 1.411 0.0100 1.411 0.0100 +V3D C10 C11 SINGLE y 1.408 0.0100 1.408 0.0100 +V3D C12 N14 SINGLE n 1.348 0.0110 1.348 0.0110 +V3D O2 C3 SINGLE n 1.362 0.0100 1.362 0.0100 +V3D C26 C27 SINGLE n 1.524 0.0134 1.524 0.0134 +V3D C27 C29 SINGLE n 1.531 0.0118 1.531 0.0118 +V3D C29 C30 SINGLE n 1.519 0.0187 1.519 0.0187 +V3D C24 C26 SINGLE n 1.537 0.0111 1.537 0.0111 +V3D C18 C19 SINGLE n 1.519 0.0200 1.519 0.0200 +V3D N14 C15 SINGLE n 1.447 0.0192 1.447 0.0192 +V3D C1 O2 SINGLE n 1.429 0.0149 1.429 0.0149 +V3D C15 C21 SINGLE n 1.529 0.0100 1.529 0.0100 +V3D C15 C17 SINGLE n 1.529 0.0142 1.529 0.0142 +V3D C21 N23 SINGLE n 1.338 0.0100 1.338 0.0100 +V3D N23 C24 SINGLE n 1.456 0.0100 1.456 0.0100 +V3D C17 C18 SINGLE n 1.525 0.0160 1.525 0.0160 +V3D C18 C20 SINGLE n 1.519 0.0200 1.519 0.0200 +V3D C21 O22 DOUBLE n 1.235 0.0159 1.235 0.0159 +V3D C24 C34 SINGLE n 1.530 0.0100 1.530 0.0100 +V3D C34 O35 DOUBLE n 1.211 0.0200 1.211 0.0200 +V3D C34 C36 SINGLE n 1.517 0.0119 1.517 0.0119 +V3D C36 O1 SINGLE n 1.431 0.0100 1.431 0.0100 +V3D O1 C8 SINGLE n 1.331 0.0111 1.331 0.0111 +V3D C8 C13 SINGLE n 1.491 0.0100 1.491 0.0100 +V3D C13 C14 DOUBLE y 1.380 0.0100 1.380 0.0100 +V3D C14 C16 SINGLE y 1.384 0.0100 1.384 0.0100 +V3D C16 C22 DOUBLE y 1.381 0.0100 1.381 0.0100 +V3D C22 C23 SINGLE y 1.379 0.0105 1.379 0.0105 +V3D C23 C25 DOUBLE y 1.393 0.0100 1.393 0.0100 +V3D C13 C25 SINGLE y 1.405 0.0100 1.405 0.0100 +V3D C8 O3 DOUBLE n 1.204 0.0105 1.204 0.0105 +V3D C25 C2 SINGLE n 1.436 0.0100 1.436 0.0100 +V3D C2 N1 TRIPLE n 1.143 0.0104 1.143 0.0104 +V3D C1 H1 SINGLE n 1.092 0.0100 0.971 0.0159 +V3D C1 H2 SINGLE n 1.092 0.0100 0.971 0.0159 +V3D C1 H3 SINGLE n 1.092 0.0100 0.971 0.0159 +V3D C4 H4 SINGLE n 1.085 0.0150 0.943 0.0183 +V3D C5 H5 SINGLE n 1.085 0.0150 0.941 0.0161 +V3D C6 H6 SINGLE n 1.085 0.0150 0.942 0.0181 +V3D N8 H7 SINGLE n 1.013 0.0120 0.881 0.0200 +V3D C10 H8 SINGLE n 1.085 0.0150 0.939 0.0200 +V3D N14 H9 SINGLE n 1.013 0.0120 0.872 0.0100 +V3D C15 H10 SINGLE n 1.092 0.0100 0.995 0.0153 +V3D C17 H11 SINGLE n 1.092 0.0100 0.982 0.0111 +V3D C17 H12 SINGLE n 1.092 0.0100 0.982 0.0111 +V3D C18 H13 SINGLE n 1.092 0.0100 0.992 0.0164 +V3D C19 H14 SINGLE n 1.092 0.0100 0.972 0.0156 +V3D C19 H15 SINGLE n 1.092 0.0100 0.972 0.0156 +V3D C19 H16 SINGLE n 1.092 0.0100 0.972 0.0156 +V3D C20 H17 SINGLE n 1.092 0.0100 0.972 0.0156 +V3D C20 H18 SINGLE n 1.092 0.0100 0.972 0.0156 +V3D C20 H19 SINGLE n 1.092 0.0100 0.972 0.0156 +V3D N23 H20 SINGLE n 1.013 0.0120 0.872 0.0200 +V3D C24 H21 SINGLE n 1.092 0.0100 0.986 0.0100 +V3D C26 H22 SINGLE n 1.092 0.0100 0.981 0.0162 +V3D C26 H23 SINGLE n 1.092 0.0100 0.981 0.0162 +V3D C27 H24 SINGLE n 1.092 0.0100 0.990 0.0103 +V3D C29 H25 SINGLE n 1.092 0.0100 0.977 0.0130 +V3D C29 H26 SINGLE n 1.092 0.0100 0.977 0.0130 +V3D C30 H27 SINGLE n 1.092 0.0100 0.987 0.0106 +V3D C30 H28 SINGLE n 1.092 0.0100 0.987 0.0106 +V3D N31 H29 SINGLE n 1.013 0.0120 0.874 0.0200 +V3D C36 H30 SINGLE n 1.092 0.0100 0.985 0.0128 +V3D C36 H31 SINGLE n 1.092 0.0100 0.985 0.0128 +V3D C14 H32 SINGLE n 1.085 0.0150 0.942 0.0169 +V3D C16 H33 SINGLE n 1.085 0.0150 0.943 0.0175 +V3D C22 H34 SINGLE n 1.085 0.0150 0.945 0.0183 +V3D C23 H35 SINGLE n 1.085 0.0150 0.943 0.0163 loop_ _chem_comp_angle.comp_id @@ -199,150 +284,150 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -V3D O2 C1 H1 109.273 1.50 -V3D O2 C1 H2 109.273 1.50 -V3D O2 C1 H3 109.273 1.50 -V3D H1 C1 H2 109.509 1.50 -V3D H1 C1 H3 109.509 1.50 -V3D H2 C1 H3 109.509 1.50 -V3D C3 O2 C1 117.826 1.50 -V3D C4 C3 C11 119.155 1.50 -V3D C4 C3 O2 124.165 1.68 -V3D C11 C3 O2 116.681 3.00 -V3D C5 C4 C3 120.514 1.50 -V3D C5 C4 H4 119.865 1.50 -V3D C3 C4 H4 119.621 1.50 -V3D C6 C5 C4 122.318 1.50 -V3D C6 C5 H5 118.946 1.50 -V3D C4 C5 H5 118.736 1.50 -V3D C5 C6 C7 117.330 1.50 -V3D C5 C6 H6 121.505 1.50 -V3D C7 C6 H6 121.165 1.50 -V3D C6 C7 N8 130.863 1.50 -V3D C6 C7 C11 121.587 1.50 -V3D N8 C7 C11 107.550 1.50 -V3D C7 N8 C9 108.571 1.50 -V3D C7 N8 H7 125.591 1.50 -V3D C9 N8 H7 125.838 1.50 -V3D N8 C9 C12 119.091 2.61 -V3D N8 C9 C10 109.387 1.50 -V3D C12 C9 C10 131.522 2.58 -V3D C9 C10 C11 107.523 1.50 -V3D C9 C10 H8 126.270 1.50 -V3D C11 C10 H8 126.207 1.50 -V3D C7 C11 C3 119.097 1.50 -V3D C7 C11 C10 106.969 1.50 -V3D C3 C11 C10 133.934 2.12 -V3D O13 C12 C9 121.312 1.50 -V3D O13 C12 N14 121.223 1.50 -V3D C9 C12 N14 117.465 1.50 -V3D C12 N14 C15 120.958 1.61 -V3D C12 N14 H9 119.901 1.50 -V3D C15 N14 H9 119.141 1.91 -V3D N14 C15 C21 110.342 2.62 -V3D N14 C15 C17 110.984 1.61 -V3D N14 C15 H10 108.209 1.50 -V3D C21 C15 C17 110.666 1.50 -V3D C21 C15 H10 107.852 1.50 -V3D C17 C15 H10 108.275 1.50 -V3D C15 C17 C18 115.210 1.50 -V3D C15 C17 H11 108.470 1.50 -V3D C15 C17 H12 108.470 1.50 -V3D C18 C17 H11 108.478 1.50 -V3D C18 C17 H12 108.478 1.50 -V3D H11 C17 H12 107.542 1.50 -V3D C19 C18 C17 110.880 1.50 -V3D C19 C18 C20 110.507 1.50 -V3D C19 C18 H13 108.052 1.50 -V3D C17 C18 C20 110.880 1.50 -V3D C17 C18 H13 108.053 1.50 -V3D C20 C18 H13 108.052 1.50 -V3D C18 C19 H14 109.488 1.50 -V3D C18 C19 H15 109.488 1.50 -V3D C18 C19 H16 109.488 1.50 -V3D H14 C19 H15 109.411 1.50 -V3D H14 C19 H16 109.411 1.50 -V3D H15 C19 H16 109.411 1.50 -V3D C18 C20 H17 109.488 1.50 -V3D C18 C20 H18 109.488 1.50 -V3D C18 C20 H19 109.488 1.50 -V3D H17 C20 H18 109.411 1.50 -V3D H17 C20 H19 109.411 1.50 -V3D H18 C20 H19 109.411 1.50 -V3D C15 C21 N23 116.639 1.50 -V3D C15 C21 O22 120.345 1.50 -V3D N23 C21 O22 123.016 1.50 -V3D C21 N23 C24 121.950 1.76 -V3D C21 N23 H20 119.031 1.83 -V3D C24 N23 H20 119.019 1.92 -V3D C26 C24 N23 111.088 1.73 -V3D C26 C24 C34 111.407 1.50 -V3D C26 C24 H21 108.224 1.50 -V3D N23 C24 C34 111.249 2.34 -V3D N23 C24 H21 108.161 1.50 -V3D C34 C24 H21 107.798 1.50 -V3D C27 C26 C24 112.518 2.73 -V3D C27 C26 H22 108.650 1.50 -V3D C27 C26 H23 108.650 1.50 -V3D C24 C26 H22 108.621 1.50 -V3D C24 C26 H23 108.621 1.50 -V3D H22 C26 H23 107.535 1.50 -V3D C32 C27 C26 113.425 2.50 -V3D C32 C27 C29 103.048 1.50 -V3D C32 C27 H24 107.886 2.47 -V3D C26 C27 C29 116.742 2.73 -V3D C26 C27 H24 108.314 1.50 -V3D C29 C27 H24 108.512 2.53 -V3D C27 C29 C30 104.448 1.50 -V3D C27 C29 H25 111.069 1.50 -V3D C27 C29 H26 111.069 1.50 -V3D C30 C29 H25 110.776 1.50 -V3D C30 C29 H26 110.776 1.50 -V3D H25 C29 H26 108.940 1.50 -V3D N31 C30 C29 103.346 1.50 -V3D N31 C30 H27 111.051 1.50 -V3D N31 C30 H28 111.051 1.50 -V3D C29 C30 H27 111.137 1.50 -V3D C29 C30 H28 111.137 1.50 -V3D H27 C30 H28 108.731 1.50 -V3D C32 N31 C30 113.991 1.50 -V3D C32 N31 H29 122.441 1.50 -V3D C30 N31 H29 123.568 1.50 -V3D O33 C32 N31 125.607 1.50 -V3D O33 C32 C27 125.691 1.65 -V3D N31 C32 C27 108.702 1.50 -V3D C24 C34 O35 121.458 1.50 -V3D C24 C34 C36 117.454 2.45 -V3D O35 C34 C36 121.088 1.86 -V3D C34 C36 O1 112.833 2.28 -V3D C34 C36 H30 109.084 1.50 -V3D C34 C36 H31 109.084 1.50 -V3D O1 C36 H30 108.094 1.96 -V3D O1 C36 H31 108.094 1.96 -V3D H30 C36 H31 108.341 1.50 -V3D C36 O1 C8 115.713 1.50 -V3D O1 C8 C13 111.969 1.50 -V3D O1 C8 O3 123.466 1.50 -V3D C13 C8 O3 124.565 1.50 -V3D C8 C13 C14 119.364 2.10 -V3D C8 C13 C25 121.438 1.77 -V3D C14 C13 C25 119.197 1.50 -V3D C13 C14 C16 121.059 1.50 -V3D C13 C14 H32 119.329 1.50 -V3D C16 C14 H32 119.621 1.50 -V3D C14 C16 C22 120.096 1.50 -V3D C14 C16 H33 119.907 1.50 -V3D C22 C16 H33 119.998 1.50 -V3D C16 C22 C23 120.096 1.50 -V3D C16 C22 H34 119.998 1.50 -V3D C23 C22 H34 119.907 1.50 -V3D C22 C23 C25 119.895 1.50 -V3D C22 C23 H35 119.987 1.50 -V3D C25 C23 H35 120.118 1.50 -V3D C23 C25 C13 119.648 1.50 -V3D C23 C25 C2 119.749 1.50 -V3D C13 C25 C2 120.603 2.35 -V3D C25 C2 N1 177.968 1.50 +V3D O2 C1 H1 109.266 1.50 +V3D O2 C1 H2 109.266 1.50 +V3D O2 C1 H3 109.266 1.50 +V3D H1 C1 H2 109.501 1.55 +V3D H1 C1 H3 109.501 1.55 +V3D H2 C1 H3 109.501 1.55 +V3D C3 O2 C1 117.445 1.50 +V3D C4 C3 C11 119.126 1.77 +V3D C4 C3 O2 124.491 1.50 +V3D C11 C3 O2 116.383 3.00 +V3D C5 C4 C3 120.226 1.50 +V3D C5 C4 H4 120.100 1.50 +V3D C3 C4 H4 119.674 1.50 +V3D C6 C5 C4 122.404 1.50 +V3D C6 C5 H5 118.990 1.50 +V3D C4 C5 H5 118.606 1.50 +V3D C5 C6 C7 117.451 1.50 +V3D C5 C6 H6 121.369 1.50 +V3D C7 C6 H6 121.179 1.50 +V3D C6 C7 N8 130.749 1.50 +V3D C6 C7 C11 121.716 1.50 +V3D N8 C7 C11 107.535 1.50 +V3D C7 N8 C9 108.761 1.50 +V3D C7 N8 H7 125.493 2.07 +V3D C9 N8 H7 125.746 1.50 +V3D N8 C9 C12 118.432 3.00 +V3D N8 C9 C10 109.209 1.50 +V3D C12 C9 C10 132.359 3.00 +V3D C9 C10 C11 107.539 1.50 +V3D C9 C10 H8 126.404 1.50 +V3D C11 C10 H8 126.057 1.50 +V3D C7 C11 C3 119.077 2.29 +V3D C7 C11 C10 106.955 1.50 +V3D C3 C11 C10 133.968 2.72 +V3D O13 C12 C9 121.078 2.26 +V3D O13 C12 N14 122.137 2.98 +V3D C9 C12 N14 116.785 3.00 +V3D C12 N14 C15 121.334 2.17 +V3D C12 N14 H9 119.629 1.50 +V3D C15 N14 H9 119.037 3.00 +V3D N14 C15 C21 110.703 3.00 +V3D N14 C15 C17 110.629 2.29 +V3D N14 C15 H10 108.164 1.50 +V3D C21 C15 C17 110.607 2.12 +V3D C21 C15 H10 107.861 1.50 +V3D C17 C15 H10 108.158 1.50 +V3D C15 C17 C18 115.156 1.71 +V3D C15 C17 H11 108.534 1.50 +V3D C15 C17 H12 108.534 1.50 +V3D C18 C17 H11 108.390 1.50 +V3D C18 C17 H12 108.390 1.50 +V3D H11 C17 H12 107.673 3.00 +V3D C19 C18 C17 110.898 3.00 +V3D C19 C18 C20 110.647 1.82 +V3D C19 C18 H13 107.962 1.81 +V3D C17 C18 C20 110.898 3.00 +V3D C17 C18 H13 108.090 1.50 +V3D C20 C18 H13 107.962 1.81 +V3D C18 C19 H14 109.527 1.50 +V3D C18 C19 H15 109.527 1.50 +V3D C18 C19 H16 109.527 1.50 +V3D H14 C19 H15 109.390 1.50 +V3D H14 C19 H16 109.390 1.50 +V3D H15 C19 H16 109.390 1.50 +V3D C18 C20 H17 109.527 1.50 +V3D C18 C20 H18 109.527 1.50 +V3D C18 C20 H19 109.527 1.50 +V3D H17 C20 H18 109.390 1.50 +V3D H17 C20 H19 109.390 1.50 +V3D H18 C20 H19 109.390 1.50 +V3D C15 C21 N23 116.628 2.03 +V3D C15 C21 O22 120.475 1.57 +V3D N23 C21 O22 122.897 1.50 +V3D C21 N23 C24 121.846 2.97 +V3D C21 N23 H20 119.241 3.00 +V3D C24 N23 H20 118.913 3.00 +V3D C26 C24 N23 110.881 3.00 +V3D C26 C24 C34 111.311 2.96 +V3D C26 C24 H21 108.256 1.68 +V3D N23 C24 C34 111.097 3.00 +V3D N23 C24 H21 108.138 1.50 +V3D C34 C24 H21 108.020 2.65 +V3D C27 C26 C24 112.811 3.00 +V3D C27 C26 H22 108.658 1.50 +V3D C27 C26 H23 108.658 1.50 +V3D C24 C26 H22 108.545 1.50 +V3D C24 C26 H23 108.545 1.50 +V3D H22 C26 H23 107.599 1.64 +V3D C32 C27 C26 112.320 3.00 +V3D C32 C27 C29 103.736 1.50 +V3D C32 C27 H24 107.963 3.00 +V3D C26 C27 C29 116.361 3.00 +V3D C26 C27 H24 108.400 2.05 +V3D C29 C27 H24 108.485 3.00 +V3D C27 C29 C30 103.663 1.50 +V3D C27 C29 H25 110.835 1.50 +V3D C27 C29 H26 110.835 1.50 +V3D C30 C29 H25 110.795 1.50 +V3D C30 C29 H26 110.795 1.50 +V3D H25 C29 H26 108.955 1.50 +V3D N31 C30 C29 103.245 1.50 +V3D N31 C30 H27 111.077 1.50 +V3D N31 C30 H28 111.077 1.50 +V3D C29 C30 H27 111.142 1.50 +V3D C29 C30 H28 111.142 1.50 +V3D H27 C30 H28 108.734 1.82 +V3D C32 N31 C30 114.148 1.50 +V3D C32 N31 H29 122.498 1.50 +V3D C30 N31 H29 123.347 1.87 +V3D O33 C32 N31 126.296 1.50 +V3D O33 C32 C27 125.535 2.29 +V3D N31 C32 C27 108.169 1.50 +V3D C24 C34 O35 121.516 1.58 +V3D C24 C34 C36 117.412 3.00 +V3D O35 C34 C36 121.072 2.83 +V3D C34 C36 O1 113.689 2.04 +V3D C34 C36 H30 109.035 1.50 +V3D C34 C36 H31 109.035 1.50 +V3D O1 C36 H30 108.094 3.00 +V3D O1 C36 H31 108.094 3.00 +V3D H30 C36 H31 108.250 1.75 +V3D C36 O1 C8 115.771 1.50 +V3D O1 C8 C13 111.981 1.50 +V3D O1 C8 O3 123.576 1.56 +V3D C13 C8 O3 124.443 1.50 +V3D C8 C13 C14 118.658 3.00 +V3D C8 C13 C25 122.220 3.00 +V3D C14 C13 C25 119.123 2.84 +V3D C13 C14 C16 120.996 1.50 +V3D C13 C14 H32 119.327 1.50 +V3D C16 C14 H32 119.677 1.50 +V3D C14 C16 C22 120.017 1.50 +V3D C14 C16 H33 119.936 1.50 +V3D C22 C16 H33 120.046 1.50 +V3D C16 C22 C23 120.017 1.50 +V3D C16 C22 H34 120.046 1.50 +V3D C23 C22 H34 119.936 1.50 +V3D C22 C23 C25 119.587 1.50 +V3D C22 C23 H35 120.125 1.50 +V3D C25 C23 H35 120.289 1.50 +V3D C23 C25 C13 120.261 1.50 +V3D C23 C25 C2 118.664 1.68 +V3D C13 C25 C2 121.076 1.50 +V3D C25 C2 N1 180.000 3.00 loop_ _chem_comp_tor.comp_id @@ -354,47 +439,46 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -V3D sp3_sp3_47 H1 C1 O2 C3 -60.000 10.0 3 -V3D sp2_sp2_11 O13 C12 N14 C15 0.000 5.0 2 -V3D sp2_sp3_13 C12 N14 C15 C21 0.000 10.0 6 -V3D sp3_sp3_50 N14 C15 C17 C18 180.000 10.0 3 -V3D sp2_sp3_19 N23 C21 C15 N14 0.000 10.0 6 -V3D sp3_sp3_60 C15 C17 C18 C19 -60.000 10.0 3 -V3D sp3_sp3_37 C17 C18 C19 H14 180.000 10.0 3 -V3D sp3_sp3_68 C19 C18 C20 H17 180.000 10.0 3 -V3D sp2_sp2_15 C15 C21 N23 C24 180.000 5.0 2 -V3D sp2_sp2_13 C4 C3 O2 C1 180.000 5.0 2 -V3D sp2_sp3_25 C21 N23 C24 C26 0.000 10.0 6 -V3D sp3_sp3_28 N23 C24 C26 C27 180.000 10.0 3 -V3D sp2_sp3_31 O35 C34 C24 C26 0.000 10.0 6 -V3D sp3_sp3_10 C24 C26 C27 C32 180.000 10.0 3 -V3D sp3_sp3_22 C26 C27 C29 C30 60.000 10.0 3 -V3D sp2_sp3_5 O33 C32 C27 C26 -60.000 10.0 6 -V3D sp3_sp3_1 C27 C29 C30 N31 -60.000 10.0 3 -V3D sp2_sp3_7 C32 N31 C30 C29 0.000 10.0 6 -V3D sp2_sp2_3 O33 C32 N31 C30 180.000 5.0 2 -V3D const_58 C7 C11 C3 O2 180.000 10.0 2 -V3D const_19 O2 C3 C4 C5 180.000 10.0 2 -V3D sp2_sp3_38 C24 C34 C36 O1 120.000 10.0 6 -V3D sp3_sp3_77 C34 C36 O1 C8 180.000 10.0 3 -V3D sp2_sp2_20 O3 C8 O1 C36 0.000 5.0 2 -V3D sp2_sp2_21 C14 C13 C8 O1 180.000 5.0 2 -V3D const_39 C8 C13 C14 C16 180.000 10.0 2 -V3D const_64 C8 C13 C25 C2 0.000 10.0 2 -V3D const_41 C13 C14 C16 C22 0.000 10.0 2 -V3D const_45 C14 C16 C22 C23 0.000 10.0 2 -V3D const_49 C16 C22 C23 C25 0.000 10.0 2 -V3D const_54 C22 C23 C25 C2 180.000 10.0 2 -V3D const_21 C3 C4 C5 C6 0.000 10.0 2 -V3D other_tor_1 N1 C2 C25 C23 90.000 10.0 1 -V3D const_25 C4 C5 C6 C7 0.000 10.0 2 -V3D const_30 C5 C6 C7 N8 180.000 10.0 2 -V3D const_33 C3 C11 C7 C6 0.000 10.0 2 -V3D const_sp2_sp2_3 C6 C7 N8 C9 180.000 5.0 2 -V3D const_sp2_sp2_7 C12 C9 N8 C7 180.000 5.0 2 -V3D sp2_sp2_7 O13 C12 C9 N8 0.000 5.0 2 -V3D const_10 C11 C10 C9 C12 180.000 10.0 2 -V3D const_13 C9 C10 C11 C7 0.000 10.0 2 +V3D sp2_sp3_1 H1 C1 O2 C3 -60.000 20.0 3 +V3D sp2_sp2_1 O13 C12 N14 C15 0.000 5.0 2 +V3D sp2_sp3_2 C12 N14 C15 C21 0.000 20.0 6 +V3D sp3_sp3_1 N14 C15 C17 C18 180.000 10.0 3 +V3D sp2_sp3_3 N23 C21 C15 N14 0.000 20.0 6 +V3D sp3_sp3_2 C15 C17 C18 C19 -60.000 10.0 3 +V3D sp3_sp3_3 C17 C18 C19 H14 180.000 10.0 3 +V3D sp3_sp3_4 C19 C18 C20 H17 180.000 10.0 3 +V3D sp2_sp2_2 C15 C21 N23 C24 180.000 5.0 2 +V3D sp2_sp2_3 C4 C3 O2 C1 180.000 5.0 2 +V3D sp2_sp3_4 C21 N23 C24 C26 0.000 20.0 6 +V3D sp3_sp3_5 N23 C24 C26 C27 180.000 10.0 3 +V3D sp2_sp3_5 O35 C34 C24 C26 0.000 20.0 6 +V3D sp3_sp3_6 C24 C26 C27 C32 180.000 10.0 3 +V3D sp3_sp3_7 C26 C27 C29 C30 60.000 10.0 3 +V3D sp2_sp3_6 O33 C32 C27 C26 -60.000 20.0 6 +V3D sp3_sp3_8 C27 C29 C30 N31 -60.000 10.0 3 +V3D sp2_sp3_7 C32 N31 C30 C29 0.000 20.0 6 +V3D sp2_sp2_4 O33 C32 N31 C30 180.000 5.0 1 +V3D const_0 C7 C11 C3 O2 180.000 0.0 1 +V3D const_1 O2 C3 C4 C5 180.000 0.0 1 +V3D sp2_sp3_8 C24 C34 C36 O1 120.000 20.0 6 +V3D sp2_sp3_9 C34 C36 O1 C8 180.000 20.0 3 +V3D sp2_sp2_5 O3 C8 O1 C36 0.000 5.0 2 +V3D sp2_sp2_6 C14 C13 C8 O1 180.000 5.0 2 +V3D const_2 C8 C13 C14 C16 180.000 0.0 1 +V3D const_3 C8 C13 C25 C2 0.000 0.0 1 +V3D const_4 C13 C14 C16 C22 0.000 0.0 1 +V3D const_5 C14 C16 C22 C23 0.000 0.0 1 +V3D const_6 C16 C22 C23 C25 0.000 0.0 1 +V3D const_7 C22 C23 C25 C2 180.000 0.0 1 +V3D const_8 C3 C4 C5 C6 0.000 0.0 1 +V3D const_9 C4 C5 C6 C7 0.000 0.0 1 +V3D const_10 C5 C6 C7 N8 180.000 0.0 1 +V3D const_11 C3 C11 C7 C6 0.000 0.0 1 +V3D const_12 C6 C7 N8 C9 180.000 0.0 1 +V3D const_13 C12 C9 N8 C7 180.000 0.0 1 +V3D sp2_sp2_7 O13 C12 C9 N8 0.000 5.0 2 +V3D const_14 C11 C10 C9 C12 180.000 0.0 1 +V3D const_15 C9 C10 C11 C7 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -405,75 +489,109 @@ _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign V3D chir_1 C15 N14 C21 C17 positive -V3D chir_2 C18 C17 C19 C20 both -V3D chir_3 C24 N23 C34 C26 positive -V3D chir_4 C27 C32 C26 C29 positive +V3D chir_2 C24 N23 C34 C26 positive +V3D chir_3 C27 C32 C26 C29 positive +V3D chir_4 C18 C17 C19 C20 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -V3D plan-1 C10 0.020 -V3D plan-1 C11 0.020 -V3D plan-1 C12 0.020 -V3D plan-1 C3 0.020 -V3D plan-1 C4 0.020 -V3D plan-1 C5 0.020 -V3D plan-1 C6 0.020 -V3D plan-1 C7 0.020 -V3D plan-1 C9 0.020 -V3D plan-1 H4 0.020 -V3D plan-1 H5 0.020 -V3D plan-1 H6 0.020 -V3D plan-1 H7 0.020 -V3D plan-1 H8 0.020 -V3D plan-1 N8 0.020 -V3D plan-1 O2 0.020 -V3D plan-2 C13 0.020 -V3D plan-2 C14 0.020 -V3D plan-2 C16 0.020 -V3D plan-2 C2 0.020 -V3D plan-2 C22 0.020 -V3D plan-2 C23 0.020 -V3D plan-2 C25 0.020 -V3D plan-2 C8 0.020 -V3D plan-2 H32 0.020 -V3D plan-2 H33 0.020 -V3D plan-2 H34 0.020 -V3D plan-2 H35 0.020 -V3D plan-3 C12 0.020 -V3D plan-3 C9 0.020 -V3D plan-3 N14 0.020 -V3D plan-3 O13 0.020 -V3D plan-4 C12 0.020 -V3D plan-4 C15 0.020 -V3D plan-4 H9 0.020 -V3D plan-4 N14 0.020 -V3D plan-5 C15 0.020 -V3D plan-5 C21 0.020 -V3D plan-5 N23 0.020 -V3D plan-5 O22 0.020 -V3D plan-6 C21 0.020 -V3D plan-6 C24 0.020 -V3D plan-6 H20 0.020 -V3D plan-6 N23 0.020 -V3D plan-7 C30 0.020 -V3D plan-7 C32 0.020 -V3D plan-7 H29 0.020 -V3D plan-7 N31 0.020 -V3D plan-8 C27 0.020 -V3D plan-8 C32 0.020 -V3D plan-8 N31 0.020 -V3D plan-8 O33 0.020 -V3D plan-9 C24 0.020 -V3D plan-9 C34 0.020 -V3D plan-9 C36 0.020 -V3D plan-9 O35 0.020 -V3D plan-10 C13 0.020 -V3D plan-10 C8 0.020 -V3D plan-10 O1 0.020 -V3D plan-10 O3 0.020 +V3D plan-1 C10 0.020 +V3D plan-1 C11 0.020 +V3D plan-1 C3 0.020 +V3D plan-1 C4 0.020 +V3D plan-1 C5 0.020 +V3D plan-1 C6 0.020 +V3D plan-1 C7 0.020 +V3D plan-1 H4 0.020 +V3D plan-1 H5 0.020 +V3D plan-1 H6 0.020 +V3D plan-1 N8 0.020 +V3D plan-1 O2 0.020 +V3D plan-2 C10 0.020 +V3D plan-2 C11 0.020 +V3D plan-2 C12 0.020 +V3D plan-2 C3 0.020 +V3D plan-2 C6 0.020 +V3D plan-2 C7 0.020 +V3D plan-2 C9 0.020 +V3D plan-2 H7 0.020 +V3D plan-2 H8 0.020 +V3D plan-2 N8 0.020 +V3D plan-3 C13 0.020 +V3D plan-3 C14 0.020 +V3D plan-3 C16 0.020 +V3D plan-3 C2 0.020 +V3D plan-3 C22 0.020 +V3D plan-3 C23 0.020 +V3D plan-3 C25 0.020 +V3D plan-3 C8 0.020 +V3D plan-3 H32 0.020 +V3D plan-3 H33 0.020 +V3D plan-3 H34 0.020 +V3D plan-3 H35 0.020 +V3D plan-4 C12 0.020 +V3D plan-4 C9 0.020 +V3D plan-4 N14 0.020 +V3D plan-4 O13 0.020 +V3D plan-5 C12 0.020 +V3D plan-5 C15 0.020 +V3D plan-5 H9 0.020 +V3D plan-5 N14 0.020 +V3D plan-6 C15 0.020 +V3D plan-6 C21 0.020 +V3D plan-6 N23 0.020 +V3D plan-6 O22 0.020 +V3D plan-7 C21 0.020 +V3D plan-7 C24 0.020 +V3D plan-7 H20 0.020 +V3D plan-7 N23 0.020 +V3D plan-8 C30 0.020 +V3D plan-8 C32 0.020 +V3D plan-8 H29 0.020 +V3D plan-8 N31 0.020 +V3D plan-9 C27 0.020 +V3D plan-9 C32 0.020 +V3D plan-9 N31 0.020 +V3D plan-9 O33 0.020 +V3D plan-10 C24 0.020 +V3D plan-10 C34 0.020 +V3D plan-10 C36 0.020 +V3D plan-10 O35 0.020 +V3D plan-11 C13 0.020 +V3D plan-11 C8 0.020 +V3D plan-11 O1 0.020 +V3D plan-11 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +V3D ring-1 C3 YES +V3D ring-1 C4 YES +V3D ring-1 C5 YES +V3D ring-1 C6 YES +V3D ring-1 C7 YES +V3D ring-1 C11 YES +V3D ring-2 C7 YES +V3D ring-2 N8 YES +V3D ring-2 C9 YES +V3D ring-2 C10 YES +V3D ring-2 C11 YES +V3D ring-3 C27 NO +V3D ring-3 C29 NO +V3D ring-3 C30 NO +V3D ring-3 N31 NO +V3D ring-3 C32 NO +V3D ring-4 C13 YES +V3D ring-4 C14 YES +V3D ring-4 C16 YES +V3D ring-4 C22 YES +V3D ring-4 C23 YES +V3D ring-4 C25 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -481,20 +599,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -V3D SMILES ACDLabs 12.01 COc1cccc2c1cc(n2)C(NC(C(=O)NC(C(=O)COC(c3ccccc3C#N)=O)CC4CCNC4=O)CC(C)C)=O -V3D InChI InChI 1.03 InChI=1S/C32H35N5O7/c1-18(2)13-25(37-31(41)26-15-22-23(35-26)9-6-10-28(22)43-3)30(40)36-24(14-19-11-12-34-29(19)39)27(38)17-44-32(42)21-8-5-4-7-20(21)16-33/h4-10,15,18-19,24-25,35H,11-14,17H2,1-3H3,(H,34,39)(H,36,40)(H,37,41)/t19-,24-,25-/m0/s1 -V3D InChIKey InChI 1.03 QDDDUZBEUKGROG-LQGLAIQGSA-N -V3D SMILES_CANONICAL CACTVS 3.385 COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)c4ccccc4C#N -V3D SMILES CACTVS 3.385 COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)C(=O)COC(=O)c4ccccc4C#N -V3D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(=O)c2ccccc2C#N)NC(=O)c3cc4c([nH]3)cccc4OC -V3D SMILES "OpenEye OEToolkits" 2.0.7 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(=O)COC(=O)c2ccccc2C#N)NC(=O)c3cc4c([nH]3)cccc4OC +V3D SMILES ACDLabs 12.01 "COc1cccc2c1cc(n2)C(NC(C(=O)NC(C(=O)COC(c3ccccc3C#N)=O)CC4CCNC4=O)CC(C)C)=O" +V3D InChI InChI 1.03 "InChI=1S/C32H35N5O7/c1-18(2)13-25(37-31(41)26-15-22-23(35-26)9-6-10-28(22)43-3)30(40)36-24(14-19-11-12-34-29(19)39)27(38)17-44-32(42)21-8-5-4-7-20(21)16-33/h4-10,15,18-19,24-25,35H,11-14,17H2,1-3H3,(H,34,39)(H,36,40)(H,37,41)/t19-,24-,25-/m0/s1" +V3D InChIKey InChI 1.03 QDDDUZBEUKGROG-LQGLAIQGSA-N +V3D SMILES_CANONICAL CACTVS 3.385 "COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)c4ccccc4C#N" +V3D SMILES CACTVS 3.385 "COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)C(=O)COC(=O)c4ccccc4C#N" +V3D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(=O)c2ccccc2C#N)NC(=O)c3cc4c([nH]3)cccc4OC" +V3D SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C(=O)COC(=O)c2ccccc2C#N)NC(=O)c3cc4c([nH]3)cccc4OC" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -V3D acedrg 243 "dictionary generator" -V3D acedrg_database 11 "data source" -V3D rdkit 2017.03.2 "Chemoinformatics tool" -V3D refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +V3D acedrg 326 "dictionary generator" +V3D acedrg_database 12 "data source" +V3D rdkit 2023.03.3 "Chemoinformatics tool" +V3D servalcat 0.4.120 'optimization tool' diff --git a/v/V7Y.cif b/v/V7Y.cif index 24d0454c6..2408f0948 100644 --- a/v/V7Y.cif +++ b/v/V7Y.cif @@ -7,162 +7,232 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -V7Y V7Y 2-amino-N-[(1S)-1-{8-[(1-methyl-1H-pyrazol-4-yl)ethynyl]-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl}ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide NON-POLYMER 64 40 . +V7Y V7Y "2-amino-N-[(1S)-1-{8-[(1-methyl-1H-pyrazol-4-yl)ethynyl]-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl}ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide" NON-POLYMER 64 40 . data_comp_V7Y loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -V7Y C1 C CH3 0 -15.585 21.115 -14.049 -V7Y C3 C CR15 0 -17.470 19.797 -15.074 -V7Y C4 C CR5 0 -18.176 18.658 -14.662 -V7Y C5 C CR15 0 -17.623 18.284 -13.438 -V7Y C7 C CSP 0 -19.232 18.013 -15.360 -V7Y C8 C CSP 0 -20.075 17.428 -15.974 -V7Y C11 C CR16 0 -22.449 14.694 -16.884 -V7Y C12 C CR16 0 -22.861 15.057 -18.129 -V7Y C15 C CR6 0 -22.384 17.726 -20.662 -V7Y C17 C CR6 0 -20.976 19.767 -20.667 -V7Y C18 C CR16 0 -21.753 20.915 -20.630 -V7Y C19 C CR16 0 -21.287 22.072 -21.239 -V7Y C21 C CR16 0 -19.292 20.934 -21.908 -V7Y C23 C CR6 0 -20.959 18.286 -18.732 -V7Y C30 C C 0 -21.431 16.440 -23.269 -V7Y C32 C CR5 0 -21.259 15.022 -23.634 -V7Y C33 C CR56 0 -21.955 13.934 -23.094 -V7Y C35 C CR16 0 -23.408 12.728 -21.879 -V7Y C36 C CR16 0 -22.949 11.531 -22.459 -V7Y C37 C CR16 0 -21.968 11.569 -23.378 -V7Y C40 C CR5 0 -20.354 14.429 -24.541 -V7Y N2 N NR5 0 -16.565 20.040 -14.106 -V7Y N6 N NRD5 0 -16.649 19.128 -13.108 -V7Y C9 C CR6 0 -21.020 16.662 -16.734 -V7Y C10 C CR16 0 -21.521 15.499 -16.182 -V7Y C13 C CR66 0 -22.376 16.238 -18.746 -V7Y C14 C CR16 0 -22.813 16.606 -20.039 -V7Y N16 N NR6 0 -21.462 18.553 -20.030 -V7Y C20 C CR16 0 -20.061 22.080 -21.875 -V7Y C22 C CR16 0 -19.745 19.768 -21.305 -V7Y O24 O O 0 -20.160 19.066 -18.236 -V7Y C25 C CR66 0 -21.438 17.069 -18.058 -V7Y C26 C CH1 0 -22.905 18.013 -22.071 -V7Y C28 C CH3 0 -24.385 18.377 -22.093 -V7Y N29 N NH1 0 -22.665 16.853 -22.935 -V7Y O31 O O 0 -20.430 17.157 -23.159 -V7Y N34 N NRD6 0 -22.941 13.941 -22.169 -V7Y N38 N NT 0 -21.464 12.813 -23.698 -V7Y N39 N NRD5 0 -20.478 13.102 -24.589 -V7Y N41 N NH2 0 -19.440 15.057 -25.322 -V7Y H3 H H 0 -15.097 21.072 -13.212 -V7Y H4 H H 0 -16.041 21.967 -14.114 -V7Y H2 H H 0 -14.966 21.022 -14.789 -V7Y H5 H H 0 -17.599 20.294 -15.863 -V7Y H6 H H 0 -17.889 17.546 -12.907 -V7Y H8 H H 0 -22.785 13.898 -16.486 -V7Y H9 H H 0 -23.480 14.515 -18.591 -V7Y H11 H H 0 -22.586 20.906 -20.196 -V7Y H12 H H 0 -21.809 22.858 -21.218 -V7Y H14 H H 0 -18.456 20.945 -22.344 -V7Y H20 H H 0 -24.096 12.669 -21.239 -V7Y H21 H H 0 -23.322 10.704 -22.211 -V7Y H22 H H 0 -21.648 10.787 -23.776 -V7Y H7 H H 0 -21.243 15.234 -15.316 -V7Y H10 H H 0 -23.437 16.046 -20.486 -V7Y H13 H H 0 -19.749 22.870 -22.288 -V7Y H15 H H 0 -19.224 18.987 -21.325 -V7Y H1 H H 0 -22.408 18.773 -22.450 -V7Y H18 H H 0 -24.535 19.163 -21.539 -V7Y H16 H H 0 -24.909 17.633 -21.748 -V7Y H17 H H 0 -24.659 18.569 -23.007 -V7Y H19 H H 0 -23.360 16.425 -23.254 -V7Y H24 H H 0 -19.447 15.933 -25.387 -V7Y H23 H H 0 -18.840 14.588 -25.761 +V7Y C1 C1 C CH3 0 -15.323 22.559 -15.013 +V7Y C3 C2 C CR15 0 -17.015 20.776 -15.521 +V7Y C4 C3 C CR5 0 -17.434 19.623 -14.873 +V7Y C5 C4 C CR15 0 -16.659 19.571 -13.704 +V7Y C7 C5 C CSP 0 -18.433 18.698 -15.318 +V7Y C8 C6 C CSP 0 -19.250 17.909 -15.699 +V7Y C11 C7 C CR16 0 -21.330 14.816 -15.782 +V7Y C12 C8 C CR16 0 -21.994 14.928 -16.961 +V7Y C15 C9 C CR6 0 -22.364 17.228 -19.876 +V7Y C17 C10 C CR6 0 -21.242 19.404 -20.396 +V7Y C18 C11 C CR16 0 -22.278 20.316 -20.497 +V7Y C19 C12 C CR16 0 -22.104 21.471 -21.241 +V7Y C21 C13 C CR16 0 -19.833 20.888 -21.637 +V7Y C23 C14 C CR6 0 -20.708 18.224 -18.345 +V7Y C30 C15 C C 0 -21.687 15.596 -22.455 +V7Y C32 C16 C CR5 0 -21.581 14.432 -23.364 +V7Y C33 C17 C CR56 0 -22.592 13.805 -24.106 +V7Y C35 C18 C CR16 0 -24.672 13.302 -24.938 +V7Y C36 C19 C CR16 0 -24.127 12.260 -25.702 +V7Y C37 C20 C CR16 0 -22.797 12.019 -25.633 +V7Y C40 C21 C CR5 0 -20.398 13.773 -23.734 +V7Y N2 N1 N NH0 0 -16.066 21.332 -14.756 +V7Y N6 N2 N N20 0 -15.835 20.607 -13.638 +V7Y C9 C22 C CR6 0 -20.195 16.932 -16.167 +V7Y C10 C23 C CR16 0 -20.426 15.821 -15.385 +V7Y C13 C24 C CR66 0 -21.795 16.043 -17.810 +V7Y C14 C25 C CR16 0 -22.493 16.142 -19.034 +V7Y N16 N3 N NH0 0 -21.408 18.210 -19.573 +V7Y C20 C26 C CR16 0 -20.883 21.760 -21.800 +V7Y C22 C27 C CR16 0 -19.993 19.730 -20.895 +V7Y O24 O1 O O 0 -19.959 19.155 -18.098 +V7Y C25 C28 C CR66 0 -20.890 17.072 -17.434 +V7Y C26 C29 C CH1 0 -23.135 17.175 -21.196 +V7Y C28 C30 C CH3 0 -24.642 17.413 -21.033 +V7Y N29 N4 N NH1 0 -22.894 15.941 -21.962 +V7Y O31 O2 O O 0 -20.654 16.209 -22.167 +V7Y N34 N5 N N20 0 -23.931 14.055 -24.151 +V7Y N38 N6 N NH0 0 -22.013 12.805 -24.831 +V7Y N39 N7 N N20 0 -20.647 12.779 -24.594 +V7Y N41 N8 N NH2 0 -19.142 13.994 -23.300 +V7Y H3 H3 H H 0 -15.089 22.978 -14.176 +V7Y H4 H4 H H 0 -15.866 23.164 -15.532 +V7Y H2 H2 H H 0 -14.517 22.353 -15.503 +V7Y H5 H5 H H 0 -17.339 21.103 -16.343 +V7Y H6 H6 H H 0 -16.717 18.882 -13.041 +V7Y H8 H8 H H 0 -21.475 14.063 -15.226 +V7Y H9 H9 H H 0 -22.599 14.252 -17.221 +V7Y H11 H11 H H 0 -23.120 20.113 -20.131 +V7Y H12 H12 H H 0 -22.823 22.071 -21.354 +V7Y H14 H14 H H 0 -18.995 21.088 -22.022 +V7Y H20 H20 H H 0 -25.596 13.471 -24.990 +V7Y H21 H21 H H 0 -24.674 11.732 -26.258 +V7Y H22 H22 H H 0 -22.405 11.316 -26.132 +V7Y H7 H7 H H 0 -19.969 15.732 -14.561 +V7Y H10 H10 H H 0 -23.091 15.445 -19.274 +V7Y H13 H13 H H 0 -20.765 22.555 -22.295 +V7Y H15 H15 H H 0 -19.279 19.125 -20.802 +V7Y H1 H1 H H 0 -22.810 17.908 -21.769 +V7Y H18 H18 H H 0 -24.789 18.216 -20.504 +V7Y H16 H16 H H 0 -25.045 16.650 -20.583 +V7Y H17 H17 H H 0 -25.051 17.524 -21.909 +V7Y H19 H19 H H 0 -23.571 15.393 -22.079 +V7Y H24 H24 H H 0 -18.489 13.485 -23.582 +V7Y H23 H23 H H 0 -18.983 14.643 -22.738 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +V7Y C1 C(N[5a]C[5a]N[5a])(H)3 +V7Y C3 C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H){1|H<1>} +V7Y C4 C[5a](C[5a]N[5a]H)2(CC){1|C<4>} +V7Y C5 C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<4>,1|H<1>} +V7Y C7 C(C[5a]C[5a]2)(CC[6a]) +V7Y C8 C(C[6a]C[6a,6a]C[6a])(CC[5a]) +V7Y C11 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<2>,2|C<3>} +V7Y C12 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +V7Y C15 C[6a](C[6a]C[6a,6a]H)(N[6a]C[6a]2)(CCHN){1|O<1>,4|C<3>} +V7Y C17 C[6a](C[6a]C[6a]H)2(N[6a]C[6a]2){1|C<4>,1|O<1>,2|H<1>,3|C<3>} +V7Y C18 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +V7Y C19 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +V7Y C21 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +V7Y C23 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O){1|C<2>,1|C<4>,5|C<3>} +V7Y C30 C(C[5a]C[5a,6]C[5a])(NCH)(O) +V7Y C32 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]N)(CNO){2|C<3>} +V7Y C33 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]){1|C<3>,1|N<3>,2|H<1>} +V7Y C35 C[6](N[6]C[5a,6])(C[6]C[6]H)(H){1|C<3>,1|H<1>,1|N<3>} +V7Y C36 C[6](C[6]N[5a,6]H)(C[6]N[6]H)(H){1|C<3>,1|N<2>} +V7Y C37 C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(H){1|H<1>,1|N<2>,2|C<3>} +V7Y C40 C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(NHH){1|C<3>,1|N<2>} +V7Y N2 N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CH3){1|C<2>,1|H<1>} +V7Y N6 N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<2>,1|H<1>} +V7Y C9 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +V7Y C10 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V7Y C13 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>} +V7Y C14 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]C)(H){1|H<1>,4|C<3>} +V7Y N16 N[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(C[6a]C[6a]C){3|H<1>,4|C<3>} +V7Y C20 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +V7Y C22 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +V7Y O24 O(C[6a]C[6a,6a]N[6a]) +V7Y C25 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C)(C[6a]N[6a]O){3|C<3>,3|H<1>} +V7Y C26 C(C[6a]C[6a]N[6a])(CH3)(NCH)(H) +V7Y C28 C(CC[6a]HN)(H)3 +V7Y N29 N(CC[6a]CH)(CC[5a]O)(H) +V7Y O31 O(CC[5a]N) +V7Y N34 N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]H){1|H<1>,1|N<2>,3|C<3>} +V7Y N38 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]H){1|H<1>,1|N<3>,2|C<3>} +V7Y N39 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|H<1>,1|N<2>,2|C<3>} +V7Y N41 N(C[5a]C[5a]N[5a])(H)2 +V7Y H3 H(CN[5a]HH) +V7Y H4 H(CN[5a]HH) +V7Y H2 H(CN[5a]HH) +V7Y H5 H(C[5a]C[5a]N[5a]) +V7Y H6 H(C[5a]C[5a]N[5a]) +V7Y H8 H(C[6a]C[6a]2) +V7Y H9 H(C[6a]C[6a,6a]C[6a]) +V7Y H11 H(C[6a]C[6a]2) +V7Y H12 H(C[6a]C[6a]2) +V7Y H14 H(C[6a]C[6a]2) +V7Y H20 H(C[6]C[6]N[6]) +V7Y H21 H(C[6]C[6]2) +V7Y H22 H(C[6]N[5a,6]C[6]) +V7Y H7 H(C[6a]C[6a]2) +V7Y H10 H(C[6a]C[6a,6a]C[6a]) +V7Y H13 H(C[6a]C[6a]2) +V7Y H15 H(C[6a]C[6a]2) +V7Y H1 H(CC[6a]CN) +V7Y H18 H(CCHH) +V7Y H16 H(CCHH) +V7Y H17 H(CCHH) +V7Y H19 H(NCC) +V7Y H24 H(NC[5a]H) +V7Y H23 H(NC[5a]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -V7Y C37 N38 SINGLE y 1.379 0.0122 1.379 0.0122 -V7Y C36 C37 DOUBLE y 1.342 0.0123 1.342 0.0123 -V7Y N38 N39 SINGLE y 1.366 0.0181 1.366 0.0181 -V7Y C40 N39 DOUBLE y 1.327 0.0100 1.327 0.0100 -V7Y C33 N38 SINGLE y 1.372 0.0113 1.372 0.0113 -V7Y C35 C36 SINGLE y 1.400 0.0114 1.400 0.0114 -V7Y C40 N41 SINGLE n 1.355 0.0109 1.355 0.0109 -V7Y C32 C40 SINGLE y 1.389 0.0200 1.389 0.0200 +V7Y C37 N38 SINGLE n 1.361 0.0200 1.361 0.0200 +V7Y C36 C37 DOUBLE n 1.350 0.0120 1.350 0.0120 +V7Y N38 N39 SINGLE y 1.386 0.0100 1.386 0.0100 +V7Y C40 N39 DOUBLE y 1.335 0.0103 1.335 0.0103 +V7Y C33 N38 SINGLE y 1.361 0.0194 1.361 0.0194 +V7Y C35 C36 SINGLE n 1.400 0.0114 1.400 0.0114 +V7Y C40 N41 SINGLE n 1.346 0.0100 1.346 0.0100 +V7Y C32 C40 SINGLE y 1.395 0.0200 1.395 0.0200 V7Y C32 C33 DOUBLE y 1.408 0.0200 1.408 0.0200 -V7Y C33 N34 SINGLE y 1.345 0.0116 1.345 0.0116 -V7Y C35 N34 DOUBLE y 1.318 0.0142 1.318 0.0142 -V7Y C30 C32 SINGLE n 1.472 0.0116 1.472 0.0116 -V7Y C30 O31 DOUBLE n 1.235 0.0149 1.235 0.0149 -V7Y C30 N29 SINGLE n 1.334 0.0144 1.334 0.0144 -V7Y C26 N29 SINGLE n 1.462 0.0110 1.462 0.0110 -V7Y C21 C20 DOUBLE y 1.376 0.0112 1.376 0.0112 +V7Y C33 N34 SINGLE n 1.358 0.0100 1.358 0.0100 +V7Y C35 N34 DOUBLE n 1.310 0.0119 1.310 0.0119 +V7Y C30 C32 SINGLE n 1.475 0.0127 1.475 0.0127 +V7Y C30 O31 DOUBLE n 1.232 0.0107 1.232 0.0107 +V7Y C30 N29 SINGLE n 1.338 0.0108 1.338 0.0108 +V7Y C26 N29 SINGLE n 1.464 0.0100 1.464 0.0100 +V7Y C21 C20 DOUBLE y 1.376 0.0128 1.376 0.0128 V7Y C21 C22 SINGLE y 1.385 0.0100 1.385 0.0100 -V7Y C19 C20 SINGLE y 1.376 0.0124 1.376 0.0124 -V7Y C26 C28 SINGLE n 1.523 0.0116 1.523 0.0116 -V7Y C15 C26 SINGLE n 1.521 0.0118 1.521 0.0118 -V7Y C17 C22 DOUBLE y 1.383 0.0100 1.383 0.0100 +V7Y C19 C20 SINGLE y 1.376 0.0151 1.376 0.0151 +V7Y C26 C28 SINGLE n 1.524 0.0151 1.524 0.0151 +V7Y C15 C26 SINGLE n 1.518 0.0100 1.518 0.0100 +V7Y C17 C22 DOUBLE y 1.380 0.0100 1.380 0.0100 V7Y C18 C19 DOUBLE y 1.385 0.0100 1.385 0.0100 -V7Y C17 C18 SINGLE y 1.383 0.0100 1.383 0.0100 -V7Y C17 N16 SINGLE n 1.450 0.0100 1.450 0.0100 -V7Y C15 N16 SINGLE y 1.378 0.0101 1.378 0.0101 -V7Y C15 C14 DOUBLE y 1.349 0.0100 1.349 0.0100 -V7Y C23 N16 SINGLE y 1.407 0.0100 1.407 0.0100 -V7Y C13 C14 SINGLE y 1.415 0.0115 1.415 0.0115 +V7Y C17 C18 SINGLE y 1.380 0.0100 1.380 0.0100 +V7Y C17 N16 SINGLE n 1.449 0.0100 1.449 0.0100 +V7Y C15 N16 SINGLE y 1.386 0.0118 1.386 0.0118 +V7Y C15 C14 DOUBLE y 1.373 0.0150 1.373 0.0150 +V7Y C23 N16 SINGLE y 1.404 0.0101 1.404 0.0101 +V7Y C13 C14 SINGLE y 1.418 0.0128 1.418 0.0128 V7Y C23 O24 DOUBLE n 1.220 0.0100 1.220 0.0100 -V7Y C23 C25 SINGLE y 1.438 0.0200 1.438 0.0200 -V7Y C13 C25 DOUBLE y 1.425 0.0105 1.425 0.0105 -V7Y C12 C13 SINGLE y 1.415 0.0105 1.415 0.0105 -V7Y C9 C25 SINGLE y 1.437 0.0100 1.437 0.0100 -V7Y C11 C12 DOUBLE y 1.359 0.0100 1.359 0.0100 -V7Y C8 C9 SINGLE n 1.434 0.0100 1.434 0.0100 -V7Y C9 C10 DOUBLE y 1.378 0.0100 1.378 0.0100 -V7Y C11 C10 SINGLE y 1.412 0.0100 1.412 0.0100 -V7Y C7 C8 TRIPLE n 1.196 0.0153 1.196 0.0153 -V7Y C4 C7 SINGLE n 1.421 0.0102 1.421 0.0102 -V7Y C3 C4 DOUBLE y 1.417 0.0200 1.417 0.0200 -V7Y C3 N2 SINGLE y 1.348 0.0121 1.348 0.0121 -V7Y C4 C5 SINGLE y 1.399 0.0199 1.399 0.0199 -V7Y C1 N2 SINGLE n 1.455 0.0110 1.455 0.0110 -V7Y N2 N6 SINGLE y 1.351 0.0100 1.351 0.0100 -V7Y C5 N6 DOUBLE y 1.326 0.0123 1.326 0.0123 -V7Y C1 H3 SINGLE n 1.089 0.0100 0.969 0.0184 -V7Y C1 H4 SINGLE n 1.089 0.0100 0.969 0.0184 -V7Y C1 H2 SINGLE n 1.089 0.0100 0.969 0.0184 -V7Y C3 H5 SINGLE n 1.082 0.0130 0.941 0.0142 -V7Y C5 H6 SINGLE n 1.082 0.0130 0.948 0.0100 -V7Y C11 H8 SINGLE n 1.082 0.0130 0.951 0.0132 -V7Y C12 H9 SINGLE n 1.082 0.0130 0.944 0.0192 -V7Y C18 H11 SINGLE n 1.082 0.0130 0.939 0.0200 -V7Y C19 H12 SINGLE n 1.082 0.0130 0.943 0.0172 -V7Y C21 H14 SINGLE n 1.082 0.0130 0.943 0.0172 -V7Y C35 H20 SINGLE n 1.082 0.0130 0.942 0.0100 -V7Y C36 H21 SINGLE n 1.082 0.0130 0.941 0.0156 -V7Y C37 H22 SINGLE n 1.082 0.0130 0.934 0.0100 -V7Y C10 H7 SINGLE n 1.082 0.0130 0.947 0.0200 -V7Y C14 H10 SINGLE n 1.082 0.0130 0.950 0.0100 -V7Y C20 H13 SINGLE n 1.082 0.0130 0.944 0.0161 -V7Y C22 H15 SINGLE n 1.082 0.0130 0.939 0.0200 -V7Y C26 H1 SINGLE n 1.089 0.0100 0.988 0.0164 -V7Y C28 H18 SINGLE n 1.089 0.0100 0.973 0.0168 -V7Y C28 H16 SINGLE n 1.089 0.0100 0.973 0.0168 -V7Y C28 H17 SINGLE n 1.089 0.0100 0.973 0.0168 -V7Y N29 H19 SINGLE n 1.016 0.0100 0.874 0.0200 -V7Y N41 H24 SINGLE n 1.016 0.0100 0.879 0.0200 -V7Y N41 H23 SINGLE n 1.016 0.0100 0.879 0.0200 +V7Y C23 C25 SINGLE y 1.472 0.0139 1.472 0.0139 +V7Y C13 C25 DOUBLE y 1.424 0.0118 1.424 0.0118 +V7Y C12 C13 SINGLE y 1.415 0.0121 1.415 0.0121 +V7Y C9 C25 SINGLE y 1.427 0.0200 1.427 0.0200 +V7Y C11 C12 DOUBLE y 1.360 0.0100 1.360 0.0100 +V7Y C8 C9 SINGLE n 1.437 0.0100 1.437 0.0100 +V7Y C9 C10 DOUBLE y 1.378 0.0100 1.378 0.0100 +V7Y C11 C10 SINGLE y 1.411 0.0100 1.411 0.0100 +V7Y C7 C8 TRIPLE n 1.198 0.0100 1.198 0.0100 +V7Y C4 C7 SINGLE n 1.433 0.0100 1.433 0.0100 +V7Y C3 C4 DOUBLE y 1.390 0.0177 1.390 0.0177 +V7Y C3 N2 SINGLE y 1.338 0.0115 1.338 0.0115 +V7Y C4 C5 SINGLE y 1.404 0.0100 1.404 0.0100 +V7Y C1 N2 SINGLE n 1.457 0.0145 1.457 0.0145 +V7Y N2 N6 SINGLE y 1.351 0.0100 1.351 0.0100 +V7Y C5 N6 DOUBLE y 1.326 0.0138 1.326 0.0138 +V7Y C1 H3 SINGLE n 1.092 0.0100 0.965 0.0145 +V7Y C1 H4 SINGLE n 1.092 0.0100 0.965 0.0145 +V7Y C1 H2 SINGLE n 1.092 0.0100 0.965 0.0145 +V7Y C3 H5 SINGLE n 1.085 0.0150 0.942 0.0157 +V7Y C5 H6 SINGLE n 1.085 0.0150 0.958 0.0200 +V7Y C11 H8 SINGLE n 1.085 0.0150 0.947 0.0191 +V7Y C12 H9 SINGLE n 1.085 0.0150 0.944 0.0200 +V7Y C18 H11 SINGLE n 1.085 0.0150 0.940 0.0200 +V7Y C19 H12 SINGLE n 1.085 0.0150 0.943 0.0182 +V7Y C21 H14 SINGLE n 1.085 0.0150 0.943 0.0182 +V7Y C35 H20 SINGLE n 1.085 0.0150 0.941 0.0103 +V7Y C36 H21 SINGLE n 1.085 0.0150 0.942 0.0165 +V7Y C37 H22 SINGLE n 1.085 0.0150 0.948 0.0200 +V7Y C10 H7 SINGLE n 1.085 0.0150 0.946 0.0200 +V7Y C14 H10 SINGLE n 1.085 0.0150 0.949 0.0100 +V7Y C20 H13 SINGLE n 1.085 0.0150 0.944 0.0170 +V7Y C22 H15 SINGLE n 1.085 0.0150 0.940 0.0200 +V7Y C26 H1 SINGLE n 1.092 0.0100 0.991 0.0149 +V7Y C28 H18 SINGLE n 1.092 0.0100 0.973 0.0157 +V7Y C28 H16 SINGLE n 1.092 0.0100 0.973 0.0157 +V7Y C28 H17 SINGLE n 1.092 0.0100 0.973 0.0157 +V7Y N29 H19 SINGLE n 1.013 0.0120 0.878 0.0100 +V7Y N41 H24 SINGLE n 1.013 0.0120 0.874 0.0200 +V7Y N41 H23 SINGLE n 1.013 0.0120 0.874 0.0200 loop_ _chem_comp_angle.comp_id @@ -171,119 +241,119 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -V7Y N2 C1 H3 109.261 2.53 -V7Y N2 C1 H4 109.261 2.53 -V7Y N2 C1 H2 109.261 2.53 -V7Y H3 C1 H4 109.466 1.50 -V7Y H3 C1 H2 109.466 1.50 -V7Y H4 C1 H2 109.466 1.50 -V7Y C4 C3 N2 106.671 1.50 -V7Y C4 C3 H5 127.030 1.50 -V7Y N2 C3 H5 126.300 2.21 -V7Y C7 C4 C3 126.109 1.89 -V7Y C7 C4 C5 126.070 2.48 -V7Y C3 C4 C5 107.821 2.27 -V7Y C4 C5 N6 109.365 1.50 -V7Y C4 C5 H6 126.392 2.15 -V7Y N6 C5 H6 124.242 1.50 -V7Y C8 C7 C4 177.524 1.50 -V7Y C9 C8 C7 180.000 3.00 -V7Y C12 C11 C10 119.950 1.50 -V7Y C12 C11 H8 119.999 1.50 -V7Y C10 C11 H8 120.051 1.50 -V7Y C13 C12 C11 120.853 1.50 -V7Y C13 C12 H9 119.459 1.50 -V7Y C11 C12 H9 119.687 1.50 -V7Y C26 C15 N16 118.471 2.34 -V7Y C26 C15 C14 121.572 1.57 -V7Y N16 C15 C14 119.958 1.51 -V7Y C22 C17 C18 120.777 1.50 -V7Y C22 C17 N16 119.612 1.50 -V7Y C18 C17 N16 119.612 1.50 -V7Y C19 C18 C17 119.330 1.50 -V7Y C19 C18 H11 120.531 1.50 -V7Y C17 C18 H11 120.138 1.50 -V7Y C20 C19 C18 120.265 1.50 -V7Y C20 C19 H12 119.757 1.50 -V7Y C18 C19 H12 119.977 1.50 -V7Y C20 C21 C22 120.265 1.50 -V7Y C20 C21 H14 119.757 1.50 -V7Y C22 C21 H14 119.977 1.50 -V7Y N16 C23 O24 119.502 1.50 -V7Y N16 C23 C25 116.726 1.50 -V7Y O24 C23 C25 123.772 1.50 -V7Y C32 C30 O31 120.598 1.84 -V7Y C32 C30 N29 116.606 2.63 -V7Y O31 C30 N29 122.796 1.50 -V7Y C40 C32 C33 104.457 1.50 -V7Y C40 C32 C30 129.511 3.00 -V7Y C33 C32 C30 126.032 3.00 -V7Y N38 C33 C32 109.228 1.50 -V7Y N38 C33 N34 123.638 1.50 -V7Y C32 C33 N34 127.134 1.50 -V7Y C36 C35 N34 124.038 1.50 -V7Y C36 C35 H20 118.158 1.50 -V7Y N34 C35 H20 117.803 1.50 -V7Y C37 C36 C35 120.259 2.29 -V7Y C37 C36 H21 119.333 1.50 -V7Y C35 C36 H21 120.409 1.50 -V7Y N38 C37 C36 119.730 3.00 -V7Y N38 C37 H22 119.730 3.00 -V7Y C36 C37 H22 120.541 1.50 -V7Y N39 C40 N41 120.964 2.14 -V7Y N39 C40 C32 110.837 1.50 -V7Y N41 C40 C32 128.199 1.83 -V7Y C3 N2 C1 128.205 1.50 -V7Y C3 N2 N6 111.066 1.50 -V7Y C1 N2 N6 120.729 1.50 -V7Y N2 N6 C5 105.077 1.50 -V7Y C25 C9 C8 120.000 1.50 -V7Y C25 C9 C10 120.110 1.50 -V7Y C8 C9 C10 119.890 1.50 -V7Y C9 C10 C11 120.910 1.50 -V7Y C9 C10 H7 119.691 1.50 -V7Y C11 C10 H7 119.399 1.50 -V7Y C14 C13 C25 119.857 1.50 -V7Y C14 C13 C12 121.026 1.50 -V7Y C25 C13 C12 119.118 1.50 -V7Y C15 C14 C13 121.855 1.50 -V7Y C15 C14 H10 118.966 1.50 -V7Y C13 C14 H10 119.179 1.50 -V7Y C17 N16 C15 120.972 1.50 -V7Y C17 N16 C23 117.393 1.50 -V7Y C15 N16 C23 121.635 2.37 -V7Y C21 C20 C19 120.032 1.50 -V7Y C21 C20 H13 119.984 1.50 -V7Y C19 C20 H13 119.984 1.50 -V7Y C21 C22 C17 119.330 1.50 -V7Y C21 C22 H15 120.531 1.50 -V7Y C17 C22 H15 120.138 1.50 -V7Y C23 C25 C13 119.970 1.50 -V7Y C23 C25 C9 120.971 1.85 -V7Y C13 C25 C9 119.059 1.50 -V7Y N29 C26 C28 109.251 1.50 -V7Y N29 C26 C15 111.447 1.82 -V7Y N29 C26 H1 107.647 1.50 -V7Y C28 C26 C15 112.825 1.76 -V7Y C28 C26 H1 107.678 1.50 -V7Y C15 C26 H1 107.562 1.50 -V7Y C26 C28 H18 109.566 1.50 -V7Y C26 C28 H16 109.566 1.50 -V7Y C26 C28 H17 109.566 1.50 -V7Y H18 C28 H16 109.407 1.50 -V7Y H18 C28 H17 109.407 1.50 -V7Y H16 C28 H17 109.407 1.50 -V7Y C30 N29 C26 122.235 1.70 -V7Y C30 N29 H19 119.219 1.50 -V7Y C26 N29 H19 118.546 2.66 -V7Y C33 N34 C35 111.639 1.50 -V7Y C37 N38 N39 109.471 3.00 -V7Y C37 N38 C33 109.471 3.00 -V7Y N39 N38 C33 111.210 1.50 -V7Y N38 N39 C40 104.585 1.50 -V7Y C40 N41 H24 119.959 1.50 -V7Y C40 N41 H23 119.959 1.50 -V7Y H24 N41 H23 120.083 1.50 +V7Y N2 C1 H3 109.677 1.73 +V7Y N2 C1 H4 109.677 1.73 +V7Y N2 C1 H2 109.677 1.73 +V7Y H3 C1 H4 109.386 2.49 +V7Y H3 C1 H2 109.386 2.49 +V7Y H4 C1 H2 109.386 2.49 +V7Y C4 C3 N2 106.896 1.50 +V7Y C4 C3 H5 126.359 1.50 +V7Y N2 C3 H5 126.744 1.50 +V7Y C7 C4 C3 126.511 2.71 +V7Y C7 C4 C5 128.223 1.50 +V7Y C3 C4 C5 105.265 1.50 +V7Y C4 C5 N6 111.156 1.50 +V7Y C4 C5 H6 124.593 1.50 +V7Y N6 C5 H6 124.251 1.50 +V7Y C8 C7 C4 180.000 3.00 +V7Y C9 C8 C7 180.000 3.00 +V7Y C12 C11 C10 120.162 1.50 +V7Y C12 C11 H8 119.917 1.50 +V7Y C10 C11 H8 119.921 1.50 +V7Y C13 C12 C11 120.966 1.50 +V7Y C13 C12 H9 119.398 1.50 +V7Y C11 C12 H9 119.634 1.50 +V7Y C26 C15 N16 118.311 3.00 +V7Y C26 C15 C14 121.581 2.56 +V7Y N16 C15 C14 120.108 2.65 +V7Y C22 C17 C18 120.876 1.50 +V7Y C22 C17 N16 119.562 1.55 +V7Y C18 C17 N16 119.562 1.55 +V7Y C19 C18 C17 119.249 1.50 +V7Y C19 C18 H11 120.521 1.50 +V7Y C17 C18 H11 120.231 1.50 +V7Y C20 C19 C18 120.316 1.50 +V7Y C20 C19 H12 119.730 1.50 +V7Y C18 C19 H12 119.954 1.50 +V7Y C20 C21 C22 120.316 1.50 +V7Y C20 C21 H14 119.730 1.50 +V7Y C22 C21 H14 119.954 1.50 +V7Y N16 C23 O24 119.791 1.50 +V7Y N16 C23 C25 116.467 1.50 +V7Y O24 C23 C25 123.742 1.50 +V7Y C32 C30 O31 119.774 1.50 +V7Y C32 C30 N29 118.581 3.00 +V7Y O31 C30 N29 121.644 1.64 +V7Y C40 C32 C33 105.869 1.50 +V7Y C40 C32 C30 125.978 3.00 +V7Y C33 C32 C30 128.153 3.00 +V7Y N38 C33 C32 108.552 1.50 +V7Y N38 C33 N34 121.243 3.00 +V7Y C32 C33 N34 130.205 1.76 +V7Y C36 C35 N34 121.684 3.00 +V7Y C36 C35 H20 119.214 1.50 +V7Y N34 C35 H20 119.102 1.50 +V7Y C37 C36 C35 120.423 3.00 +V7Y C37 C36 H21 119.475 1.50 +V7Y C35 C36 H21 120.102 1.50 +V7Y N38 C37 C36 119.903 3.00 +V7Y N38 C37 H22 119.578 2.49 +V7Y C36 C37 H22 120.519 2.69 +V7Y N39 C40 N41 120.991 3.00 +V7Y N39 C40 C32 110.347 2.29 +V7Y N41 C40 C32 128.663 2.38 +V7Y C3 N2 C1 127.812 1.50 +V7Y C3 N2 N6 111.317 1.50 +V7Y C1 N2 N6 120.871 1.50 +V7Y N2 N6 C5 105.365 1.50 +V7Y C25 C9 C8 119.897 2.98 +V7Y C25 C9 C10 119.882 1.50 +V7Y C8 C9 C10 120.221 1.50 +V7Y C9 C10 C11 121.226 1.50 +V7Y C9 C10 H7 119.406 1.50 +V7Y C11 C10 H7 119.368 1.50 +V7Y C14 C13 C25 119.642 1.50 +V7Y C14 C13 C12 121.111 1.50 +V7Y C25 C13 C12 119.246 1.50 +V7Y C15 C14 C13 121.522 1.50 +V7Y C15 C14 H10 119.125 1.50 +V7Y C13 C14 H10 119.353 1.50 +V7Y C17 N16 C15 120.624 1.50 +V7Y C17 N16 C23 116.900 1.79 +V7Y C15 N16 C23 122.477 1.50 +V7Y C21 C20 C19 119.997 1.50 +V7Y C21 C20 H13 120.000 1.50 +V7Y C19 C20 H13 120.000 1.50 +V7Y C21 C22 C17 119.249 1.50 +V7Y C21 C22 H15 120.521 1.50 +V7Y C17 C22 H15 120.231 1.50 +V7Y C23 C25 C13 119.784 1.50 +V7Y C23 C25 C9 121.698 3.00 +V7Y C13 C25 C9 118.519 1.50 +V7Y N29 C26 C28 109.400 1.50 +V7Y N29 C26 C15 111.492 3.00 +V7Y N29 C26 H1 107.636 1.50 +V7Y C28 C26 C15 112.748 3.00 +V7Y C28 C26 H1 107.546 1.80 +V7Y C15 C26 H1 107.539 2.43 +V7Y C26 C28 H18 109.550 1.50 +V7Y C26 C28 H16 109.550 1.50 +V7Y C26 C28 H17 109.550 1.50 +V7Y H18 C28 H16 109.412 1.50 +V7Y H18 C28 H17 109.412 1.50 +V7Y H16 C28 H17 109.412 1.50 +V7Y C30 N29 C26 121.918 1.68 +V7Y C30 N29 H19 119.324 1.50 +V7Y C26 N29 H19 118.758 3.00 +V7Y C33 N34 C35 115.935 1.50 +V7Y C37 N38 N39 129.348 3.00 +V7Y C37 N38 C33 120.812 3.00 +V7Y N39 N38 C33 109.840 2.28 +V7Y N38 N39 C40 105.393 1.50 +V7Y C40 N41 H24 119.576 3.00 +V7Y C40 N41 H23 119.576 3.00 +V7Y H24 N41 H23 120.849 3.00 loop_ _chem_comp_tor.comp_id @@ -295,49 +365,46 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -V7Y sp2_sp3_13 C3 N2 C1 H3 150.000 10.0 6 -V7Y const_53 C17 C18 C19 C20 0.000 10.0 2 -V7Y const_49 C18 C19 C20 C21 0.000 10.0 2 -V7Y const_45 C19 C20 C21 C22 0.000 10.0 2 -V7Y const_41 C20 C21 C22 C17 0.000 10.0 2 -V7Y const_28 O24 C23 N16 C17 0.000 10.0 2 -V7Y const_31 O24 C23 C25 C13 180.000 10.0 2 -V7Y sp2_sp2_23 O31 C30 C32 C40 0.000 5.0 2 -V7Y sp2_sp2_27 O31 C30 N29 C26 0.000 5.0 2 -V7Y const_83 C30 C32 C33 N38 180.000 10.0 2 -V7Y const_60 C30 C32 C40 N41 0.000 10.0 2 -V7Y sp2_sp2_19 N38 C33 N34 C35 0.000 5.0 2 -V7Y const_66 C32 C33 N38 C37 180.000 10.0 2 -V7Y sp2_sp2_9 N34 C35 C36 C37 0.000 5.0 2 -V7Y sp2_sp2_13 C36 C35 N34 C33 0.000 5.0 2 -V7Y sp2_sp2_5 C35 C36 C37 N38 0.000 5.0 2 -V7Y sp2_sp2_2 C36 C37 N38 N39 180.000 5.0 2 -V7Y const_70 N2 C3 C4 C7 180.000 10.0 2 -V7Y const_98 C4 C3 N2 C1 180.000 10.0 2 -V7Y const_62 N41 C40 N39 N38 180.000 10.0 2 -V7Y sp2_sp2_17 N39 C40 N41 H24 0.000 5.0 2 -V7Y const_80 C1 N2 N6 C5 180.000 10.0 2 -V7Y const_18 C11 C10 C9 C8 180.000 10.0 2 -V7Y const_16 C23 C25 C9 C8 0.000 10.0 2 -V7Y const_33 C25 C13 C14 C15 0.000 10.0 2 -V7Y const_sp2_sp2_9 C14 C13 C25 C23 0.000 5.0 2 -V7Y const_75 C7 C4 C5 N6 180.000 10.0 2 -V7Y other_tor_4 C8 C7 C4 C3 90.000 10.0 1 +V7Y sp2_sp3_1 C3 N2 C1 H3 150.000 20.0 6 +V7Y const_0 C17 C18 C19 C20 0.000 0.0 1 +V7Y const_1 C18 C19 C20 C21 0.000 0.0 1 +V7Y const_2 C19 C20 C21 C22 0.000 0.0 1 +V7Y const_3 C20 C21 C22 C17 0.000 0.0 1 +V7Y const_4 O24 C23 N16 C17 0.000 0.0 1 +V7Y const_5 O24 C23 C25 C13 180.000 0.0 1 +V7Y sp2_sp2_1 O31 C30 C32 C40 0.000 5.0 2 +V7Y sp2_sp2_2 O31 C30 N29 C26 0.000 5.0 2 +V7Y const_6 C30 C32 C33 N38 180.000 0.0 1 +V7Y const_7 C30 C32 C40 N41 0.000 0.0 1 +V7Y sp2_sp2_3 N38 C33 N34 C35 0.000 5.0 1 +V7Y const_8 C32 C33 N38 C37 180.000 0.0 1 +V7Y sp2_sp2_4 N34 C35 C36 C37 0.000 5.0 1 +V7Y sp2_sp2_5 C36 C35 N34 C33 0.000 5.0 1 +V7Y sp2_sp2_6 C35 C36 C37 N38 0.000 5.0 1 +V7Y sp2_sp2_7 C36 C37 N38 N39 180.000 5.0 1 +V7Y const_9 N2 C3 C4 C7 180.000 0.0 1 +V7Y const_10 C4 C3 N2 C1 180.000 0.0 1 +V7Y const_11 N41 C40 N39 N38 180.000 0.0 1 +V7Y sp2_sp2_8 N39 C40 N41 H24 0.000 5.0 2 +V7Y const_12 C1 N2 N6 C5 180.000 0.0 1 +V7Y const_13 C11 C10 C9 C8 180.000 0.0 1 +V7Y const_14 C23 C25 C9 C8 0.000 0.0 1 +V7Y const_15 C25 C13 C14 C15 0.000 0.0 1 +V7Y const_16 C14 C13 C25 C23 0.000 0.0 1 +V7Y const_17 C7 C4 C5 N6 180.000 0.0 1 V7Y sp3_sp3_1 N29 C26 C28 H18 180.000 10.0 3 -V7Y sp2_sp3_1 C30 N29 C26 C28 0.000 10.0 6 -V7Y const_64 C37 N38 N39 C40 180.000 10.0 2 -V7Y const_77 C4 C5 N6 N2 0.000 10.0 2 -V7Y other_tor_3 C4 C7 C8 C9 180.000 10.0 1 -V7Y other_tor_1 C7 C8 C9 C25 90.000 10.0 1 -V7Y const_93 C9 C10 C11 C12 0.000 10.0 2 -V7Y const_sp2_sp2_1 C10 C11 C12 C13 0.000 5.0 2 -V7Y const_sp2_sp2_6 C11 C12 C13 C14 180.000 5.0 2 -V7Y const_90 C13 C14 C15 C26 180.000 10.0 2 -V7Y const_24 C26 C15 N16 C17 0.000 10.0 2 -V7Y sp2_sp3_7 N16 C15 C26 N29 150.000 10.0 6 -V7Y const_85 C22 C17 C18 C19 0.000 10.0 2 -V7Y sp2_sp2_29 C22 C17 N16 C15 180.000 5.0 2 -V7Y const_37 C18 C17 C22 C21 0.000 10.0 2 +V7Y sp2_sp3_2 C30 N29 C26 C28 0.000 20.0 6 +V7Y const_18 C37 N38 N39 C40 180.000 0.0 1 +V7Y const_19 C4 C5 N6 N2 0.000 0.0 1 +V7Y const_20 C9 C10 C11 C12 0.000 0.0 1 +V7Y const_21 C10 C11 C12 C13 0.000 0.0 1 +V7Y const_22 C11 C12 C13 C14 180.000 0.0 1 +V7Y const_23 C13 C14 C15 C26 180.000 0.0 1 +V7Y const_24 C26 C15 N16 C17 0.000 0.0 1 +V7Y sp2_sp3_3 N16 C15 C26 N29 150.000 20.0 6 +V7Y const_25 C22 C17 C18 C19 0.000 0.0 1 +V7Y sp2_sp2_9 C22 C17 N16 C15 180.000 5.0 2 +V7Y const_26 C18 C17 C22 C21 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -354,71 +421,124 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -V7Y plan-1 C10 0.020 -V7Y plan-1 C11 0.020 -V7Y plan-1 C12 0.020 -V7Y plan-1 C13 0.020 -V7Y plan-1 C14 0.020 -V7Y plan-1 C15 0.020 -V7Y plan-1 C17 0.020 -V7Y plan-1 C23 0.020 -V7Y plan-1 C25 0.020 -V7Y plan-1 C26 0.020 -V7Y plan-1 C8 0.020 -V7Y plan-1 C9 0.020 -V7Y plan-1 H10 0.020 -V7Y plan-1 H7 0.020 -V7Y plan-1 H8 0.020 -V7Y plan-1 H9 0.020 -V7Y plan-1 N16 0.020 -V7Y plan-1 O24 0.020 -V7Y plan-2 C30 0.020 -V7Y plan-2 C32 0.020 -V7Y plan-2 C33 0.020 -V7Y plan-2 C35 0.020 -V7Y plan-2 C36 0.020 -V7Y plan-2 C37 0.020 -V7Y plan-2 C40 0.020 -V7Y plan-2 H20 0.020 -V7Y plan-2 H21 0.020 -V7Y plan-2 H22 0.020 -V7Y plan-2 N34 0.020 -V7Y plan-2 N38 0.020 -V7Y plan-2 N39 0.020 -V7Y plan-2 N41 0.020 -V7Y plan-3 C17 0.020 -V7Y plan-3 C18 0.020 -V7Y plan-3 C19 0.020 -V7Y plan-3 C20 0.020 -V7Y plan-3 C21 0.020 -V7Y plan-3 C22 0.020 -V7Y plan-3 H11 0.020 -V7Y plan-3 H12 0.020 -V7Y plan-3 H13 0.020 -V7Y plan-3 H14 0.020 -V7Y plan-3 H15 0.020 -V7Y plan-3 N16 0.020 -V7Y plan-4 C1 0.020 -V7Y plan-4 C3 0.020 -V7Y plan-4 C4 0.020 -V7Y plan-4 C5 0.020 -V7Y plan-4 C7 0.020 -V7Y plan-4 H5 0.020 -V7Y plan-4 H6 0.020 -V7Y plan-4 N2 0.020 -V7Y plan-4 N6 0.020 -V7Y plan-5 C30 0.020 -V7Y plan-5 C32 0.020 -V7Y plan-5 N29 0.020 -V7Y plan-5 O31 0.020 -V7Y plan-6 C26 0.020 -V7Y plan-6 C30 0.020 -V7Y plan-6 H19 0.020 -V7Y plan-6 N29 0.020 -V7Y plan-7 C40 0.020 -V7Y plan-7 H23 0.020 -V7Y plan-7 H24 0.020 -V7Y plan-7 N41 0.020 +V7Y plan-1 C17 0.020 +V7Y plan-1 C18 0.020 +V7Y plan-1 C19 0.020 +V7Y plan-1 C20 0.020 +V7Y plan-1 C21 0.020 +V7Y plan-1 C22 0.020 +V7Y plan-1 H11 0.020 +V7Y plan-1 H12 0.020 +V7Y plan-1 H13 0.020 +V7Y plan-1 H14 0.020 +V7Y plan-1 H15 0.020 +V7Y plan-1 N16 0.020 +V7Y plan-2 C12 0.020 +V7Y plan-2 C13 0.020 +V7Y plan-2 C14 0.020 +V7Y plan-2 C15 0.020 +V7Y plan-2 C17 0.020 +V7Y plan-2 C23 0.020 +V7Y plan-2 C25 0.020 +V7Y plan-2 C26 0.020 +V7Y plan-2 C9 0.020 +V7Y plan-2 H10 0.020 +V7Y plan-2 N16 0.020 +V7Y plan-2 O24 0.020 +V7Y plan-3 C30 0.020 +V7Y plan-3 C32 0.020 +V7Y plan-3 C33 0.020 +V7Y plan-3 C37 0.020 +V7Y plan-3 C40 0.020 +V7Y plan-3 N34 0.020 +V7Y plan-3 N38 0.020 +V7Y plan-3 N39 0.020 +V7Y plan-3 N41 0.020 +V7Y plan-4 C1 0.020 +V7Y plan-4 C3 0.020 +V7Y plan-4 C4 0.020 +V7Y plan-4 C5 0.020 +V7Y plan-4 C7 0.020 +V7Y plan-4 H5 0.020 +V7Y plan-4 H6 0.020 +V7Y plan-4 N2 0.020 +V7Y plan-4 N6 0.020 +V7Y plan-5 C10 0.020 +V7Y plan-5 C11 0.020 +V7Y plan-5 C12 0.020 +V7Y plan-5 C13 0.020 +V7Y plan-5 C14 0.020 +V7Y plan-5 C23 0.020 +V7Y plan-5 C25 0.020 +V7Y plan-5 C8 0.020 +V7Y plan-5 C9 0.020 +V7Y plan-5 H7 0.020 +V7Y plan-5 H8 0.020 +V7Y plan-5 H9 0.020 +V7Y plan-6 C30 0.020 +V7Y plan-6 C32 0.020 +V7Y plan-6 N29 0.020 +V7Y plan-6 O31 0.020 +V7Y plan-7 C35 0.020 +V7Y plan-7 C36 0.020 +V7Y plan-7 H20 0.020 +V7Y plan-7 N34 0.020 +V7Y plan-8 C35 0.020 +V7Y plan-8 C36 0.020 +V7Y plan-8 C37 0.020 +V7Y plan-8 H21 0.020 +V7Y plan-9 C36 0.020 +V7Y plan-9 C37 0.020 +V7Y plan-9 H22 0.020 +V7Y plan-9 N38 0.020 +V7Y plan-10 C26 0.020 +V7Y plan-10 C30 0.020 +V7Y plan-10 H19 0.020 +V7Y plan-10 N29 0.020 +V7Y plan-11 C40 0.020 +V7Y plan-11 H23 0.020 +V7Y plan-11 H24 0.020 +V7Y plan-11 N41 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +V7Y ring-1 C17 YES +V7Y ring-1 C18 YES +V7Y ring-1 C19 YES +V7Y ring-1 C21 YES +V7Y ring-1 C20 YES +V7Y ring-1 C22 YES +V7Y ring-2 C15 YES +V7Y ring-2 C23 YES +V7Y ring-2 C13 YES +V7Y ring-2 C14 YES +V7Y ring-2 N16 YES +V7Y ring-2 C25 YES +V7Y ring-3 C32 YES +V7Y ring-3 C33 YES +V7Y ring-3 C40 YES +V7Y ring-3 N38 YES +V7Y ring-3 N39 YES +V7Y ring-4 C33 NO +V7Y ring-4 C35 NO +V7Y ring-4 C36 NO +V7Y ring-4 C37 NO +V7Y ring-4 N34 NO +V7Y ring-4 N38 NO +V7Y ring-5 C3 YES +V7Y ring-5 C4 YES +V7Y ring-5 C5 YES +V7Y ring-5 N2 YES +V7Y ring-5 N6 YES +V7Y ring-6 C11 YES +V7Y ring-6 C12 YES +V7Y ring-6 C9 YES +V7Y ring-6 C10 YES +V7Y ring-6 C13 YES +V7Y ring-6 C25 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -426,20 +546,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -V7Y SMILES ACDLabs 12.01 Cn1cc(cn1)C#Cc6cccc2c6C(=O)N(C(=C2)C(C)NC(=O)c4c3ncccn3nc4N)c5ccccc5 -V7Y InChI InChI 1.03 InChI=1S/C30H24N8O2/c1-19(34-29(39)26-27(31)35-37-15-7-14-32-28(26)37)24-16-22-9-6-8-21(13-12-20-17-33-36(2)18-20)25(22)30(40)38(24)23-10-4-3-5-11-23/h3-11,14-19H,1-2H3,(H2,31,35)(H,34,39)/t19-/m0/s1 -V7Y InChIKey InChI 1.03 XUMALORDVCFWKV-IBGZPJMESA-N -V7Y SMILES_CANONICAL CACTVS 3.385 C[C@H](NC(=O)c1c(N)nn2cccnc12)C3=Cc4cccc(C#Cc5cnn(C)c5)c4C(=O)N3c6ccccc6 -V7Y SMILES CACTVS 3.385 C[CH](NC(=O)c1c(N)nn2cccnc12)C3=Cc4cccc(C#Cc5cnn(C)c5)c4C(=O)N3c6ccccc6 -V7Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@@H](C1=Cc2cccc(c2C(=O)N1c3ccccc3)C#Cc4cnn(c4)C)NC(=O)c5c(nn6c5nccc6)N -V7Y SMILES "OpenEye OEToolkits" 2.0.7 CC(C1=Cc2cccc(c2C(=O)N1c3ccccc3)C#Cc4cnn(c4)C)NC(=O)c5c(nn6c5nccc6)N +V7Y SMILES ACDLabs 12.01 "Cn1cc(cn1)C#Cc6cccc2c6C(=O)N(C(=C2)C(C)NC(=O)c4c3ncccn3nc4N)c5ccccc5" +V7Y InChI InChI 1.03 "InChI=1S/C30H24N8O2/c1-19(34-29(39)26-27(31)35-37-15-7-14-32-28(26)37)24-16-22-9-6-8-21(13-12-20-17-33-36(2)18-20)25(22)30(40)38(24)23-10-4-3-5-11-23/h3-11,14-19H,1-2H3,(H2,31,35)(H,34,39)/t19-/m0/s1" +V7Y InChIKey InChI 1.03 XUMALORDVCFWKV-IBGZPJMESA-N +V7Y SMILES_CANONICAL CACTVS 3.385 "C[C@H](NC(=O)c1c(N)nn2cccnc12)C3=Cc4cccc(C#Cc5cnn(C)c5)c4C(=O)N3c6ccccc6" +V7Y SMILES CACTVS 3.385 "C[CH](NC(=O)c1c(N)nn2cccnc12)C3=Cc4cccc(C#Cc5cnn(C)c5)c4C(=O)N3c6ccccc6" +V7Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](C1=Cc2cccc(c2C(=O)N1c3ccccc3)C#Cc4cnn(c4)C)NC(=O)c5c(nn6c5nccc6)N" +V7Y SMILES "OpenEye OEToolkits" 2.0.7 "CC(C1=Cc2cccc(c2C(=O)N1c3ccccc3)C#Cc4cnn(c4)C)NC(=O)c5c(nn6c5nccc6)N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -V7Y acedrg 243 "dictionary generator" -V7Y acedrg_database 11 "data source" -V7Y rdkit 2017.03.2 "Chemoinformatics tool" -V7Y refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +V7Y acedrg 326 "dictionary generator" +V7Y acedrg_database 12 "data source" +V7Y rdkit 2023.03.3 "Chemoinformatics tool" +V7Y servalcat 0.4.120 'optimization tool' diff --git a/v/VAO.cif b/v/VAO.cif index bd1e638e8..f08891e02 100644 --- a/v/VAO.cif +++ b/v/VAO.cif @@ -13,74 +13,105 @@ data_comp_VAO loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VAO N1 N NSP 0 -45.542 -57.053 8.305 -VAO C C CSP 0 -44.612 -57.117 7.632 -VAO C1 C CR6 0 -43.477 -57.236 6.749 -VAO C6 C CR16 0 -43.441 -56.515 5.554 -VAO C5 C CR6 0 -42.349 -56.620 4.690 -VAO C4 C CR6 0 -41.281 -57.471 5.049 -VAO O2 O OH1 0 -40.184 -57.609 4.231 -VAO C3 C CR16 0 -41.325 -58.185 6.240 -VAO C2 C CR16 0 -42.414 -58.068 7.083 -VAO C7 C CR6 0 -42.342 -55.837 3.420 -VAO N N NRD6 0 -41.279 -55.028 3.214 -VAO C11 C CR16 0 -41.249 -54.311 2.077 -VAO C10 C CR16 0 -42.240 -54.354 1.116 -VAO C9 C CR6 0 -43.330 -55.183 1.329 -VAO C8 C CR16 0 -43.380 -55.931 2.495 -VAO C12 C C 0 -44.441 -55.277 0.327 -VAO O1 O O 0 -45.596 -55.029 0.717 -VAO O O OC -1 -44.145 -55.600 -0.837 -VAO H6 H H 0 -44.156 -55.949 5.319 -VAO H21 H H 0 -39.393 -57.619 4.571 -VAO H3 H H 0 -40.607 -58.749 6.470 -VAO H2 H H 0 -42.430 -58.557 7.888 -VAO H11 H H 0 -40.507 -53.746 1.931 -VAO H10 H H 0 -42.174 -53.831 0.333 -VAO H8 H H 0 -44.109 -56.502 2.666 +VAO N1 N1 N NSP 0 -45.694 -57.615 8.050 +VAO C C C CSP 0 -44.731 -57.547 7.439 +VAO C1 C1 C CR6 0 -43.514 -57.462 6.668 +VAO C6 C6 C CR16 0 -43.508 -56.759 5.469 +VAO C5 C5 C CR6 0 -42.346 -56.630 4.699 +VAO C4 C4 C CR6 0 -41.186 -57.287 5.168 +VAO O2 O2 O OH1 0 -40.027 -57.222 4.458 +VAO C3 C3 C CR16 0 -41.212 -57.997 6.370 +VAO C2 C2 C CR16 0 -42.364 -58.084 7.111 +VAO C7 C7 C CR6 0 -42.345 -55.874 3.397 +VAO N N N N20 0 -41.134 -55.470 2.954 +VAO C11 C11 C CR16 0 -41.063 -54.807 1.801 +VAO C10 C10 C CR16 0 -42.153 -54.536 1.004 +VAO C9 C9 C CR6 0 -43.404 -54.966 1.421 +VAO C8 C8 C CR16 0 -43.493 -55.654 2.623 +VAO C12 C12 C C 0 -44.645 -54.699 0.587 +VAO O1 O1 O O 0 -45.764 -55.104 0.999 +VAO O O O OC -1 -44.528 -54.076 -0.501 +VAO H6 H6 H H 0 -44.301 -56.327 5.184 +VAO H21 H21 H H 0 -39.367 -57.649 4.807 +VAO H3 H3 H H 0 -40.429 -58.422 6.675 +VAO H2 H2 H H 0 -42.364 -58.567 7.919 +VAO H11 H11 H H 0 -40.211 -54.511 1.512 +VAO H10 H10 H H 0 -42.043 -54.065 0.190 +VAO H8 H8 H H 0 -44.322 -55.953 2.926 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VAO N1 N(CC[6a]) +VAO C C(C[6a]C[6a]2)(N) +VAO C1 C[6a](C[6a]C[6a]H)2(CN){1|H<1>,2|C<3>} +VAO C6 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){1|H<1>,1|N<2>,1|O<2>,2|C<3>} +VAO C5 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<2>,2|H<1>,3|C<3>} +VAO C4 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OH){1|N<2>,2|C<3>,2|H<1>} +VAO O2 O(C[6a]C[6a]2)(H) +VAO C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,2|C<3>} +VAO C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +VAO C7 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|O<2>,2|H<1>,4|C<3>} +VAO N N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){2|H<1>,3|C<3>} +VAO C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){3|C<3>} +VAO C10 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +VAO C9 C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|N<2>} +VAO C8 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]C)(H){1|H<1>,3|C<3>} +VAO C12 C(C[6a]C[6a]2)(O)2 +VAO O1 O(CC[6a]O) +VAO O O(CC[6a]O) +VAO H6 H(C[6a]C[6a]2) +VAO H21 H(OC[6a]) +VAO H3 H(C[6a]C[6a]2) +VAO H2 H(C[6a]C[6a]2) +VAO H11 H(C[6a]C[6a]N[6a]) +VAO H10 H(C[6a]C[6a]2) +VAO H8 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VAO N1 C TRIPLE n 1.149 0.0200 1.149 0.0200 -VAO C C1 SINGLE n 1.443 0.0100 1.443 0.0100 -VAO C1 C6 DOUBLE y 1.393 0.0100 1.393 0.0100 -VAO C1 C2 SINGLE y 1.387 0.0100 1.387 0.0100 -VAO C6 C5 SINGLE y 1.391 0.0108 1.391 0.0108 -VAO C5 C4 DOUBLE y 1.407 0.0100 1.407 0.0100 -VAO C5 C7 SINGLE n 1.490 0.0137 1.490 0.0137 -VAO C4 O2 SINGLE n 1.374 0.0155 1.374 0.0155 -VAO C4 C3 SINGLE y 1.386 0.0100 1.386 0.0100 -VAO C3 C2 DOUBLE y 1.379 0.0100 1.379 0.0100 -VAO C7 N DOUBLE y 1.347 0.0108 1.347 0.0108 -VAO C7 C8 SINGLE y 1.389 0.0100 1.389 0.0100 -VAO N C11 SINGLE y 1.340 0.0127 1.340 0.0127 -VAO C11 C10 DOUBLE y 1.378 0.0104 1.378 0.0104 -VAO C10 C9 SINGLE y 1.381 0.0112 1.381 0.0112 -VAO C9 C8 DOUBLE y 1.382 0.0100 1.382 0.0100 -VAO C9 C12 SINGLE n 1.498 0.0200 1.498 0.0200 -VAO C12 O1 DOUBLE n 1.244 0.0200 1.244 0.0200 -VAO C12 O SINGLE n 1.244 0.0200 1.244 0.0200 -VAO C6 H6 SINGLE n 1.082 0.0130 0.942 0.0131 -VAO O2 H21 SINGLE n 0.966 0.0059 0.861 0.0200 -VAO C3 H3 SINGLE n 1.082 0.0130 0.942 0.0170 -VAO C2 H2 SINGLE n 1.082 0.0130 0.942 0.0184 -VAO C11 H11 SINGLE n 1.082 0.0130 0.944 0.0187 -VAO C10 H10 SINGLE n 1.082 0.0130 0.944 0.0103 -VAO C8 H8 SINGLE n 1.082 0.0130 0.942 0.0189 +VAO N1 C TRIPLE n 1.143 0.0104 1.143 0.0104 +VAO C C1 SINGLE n 1.443 0.0100 1.443 0.0100 +VAO C1 C6 DOUBLE y 1.391 0.0100 1.391 0.0100 +VAO C1 C2 SINGLE y 1.383 0.0100 1.383 0.0100 +VAO C6 C5 SINGLE y 1.394 0.0100 1.394 0.0100 +VAO C5 C4 DOUBLE y 1.407 0.0100 1.407 0.0100 +VAO C5 C7 SINGLE n 1.488 0.0118 1.488 0.0118 +VAO C4 O2 SINGLE n 1.357 0.0100 1.357 0.0100 +VAO C4 C3 SINGLE y 1.388 0.0144 1.388 0.0144 +VAO C3 C2 DOUBLE y 1.374 0.0100 1.374 0.0100 +VAO C7 N DOUBLE y 1.348 0.0131 1.348 0.0131 +VAO C7 C8 SINGLE y 1.394 0.0100 1.394 0.0100 +VAO N C11 SINGLE y 1.334 0.0100 1.334 0.0100 +VAO C11 C10 DOUBLE y 1.381 0.0100 1.381 0.0100 +VAO C10 C9 SINGLE y 1.386 0.0100 1.386 0.0100 +VAO C9 C8 DOUBLE y 1.383 0.0100 1.383 0.0100 +VAO C9 C12 SINGLE n 1.510 0.0108 1.510 0.0108 +VAO C12 O1 DOUBLE n 1.255 0.0175 1.255 0.0175 +VAO C12 O SINGLE n 1.255 0.0175 1.255 0.0175 +VAO C6 H6 SINGLE n 1.085 0.0150 0.950 0.0200 +VAO O2 H21 SINGLE n 0.966 0.0059 0.858 0.0200 +VAO C3 H3 SINGLE n 1.085 0.0150 0.942 0.0176 +VAO C2 H2 SINGLE n 1.085 0.0150 0.942 0.0182 +VAO C11 H11 SINGLE n 1.085 0.0150 0.947 0.0175 +VAO C10 H10 SINGLE n 1.085 0.0150 0.946 0.0126 +VAO C8 H8 SINGLE n 1.085 0.0150 0.933 0.0100 loop_ _chem_comp_angle.comp_id @@ -89,45 +120,45 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VAO N1 C C1 177.968 1.50 -VAO C C1 C6 120.102 1.50 -VAO C C1 C2 120.252 1.50 -VAO C6 C1 C2 119.646 1.50 -VAO C1 C6 C5 120.444 1.50 -VAO C1 C6 H6 120.396 1.50 -VAO C5 C6 H6 119.159 1.50 -VAO C6 C5 C4 118.619 1.50 -VAO C6 C5 C7 119.693 1.50 -VAO C4 C5 C7 121.688 1.50 -VAO C5 C4 O2 119.772 3.00 -VAO C5 C4 C3 120.456 1.50 -VAO O2 C4 C3 119.772 3.00 -VAO C4 O2 H21 120.000 3.00 -VAO C4 C3 C2 120.333 1.50 -VAO C4 C3 H3 119.568 1.50 -VAO C2 C3 H3 120.099 1.50 -VAO C1 C2 C3 120.502 1.50 -VAO C1 C2 H2 120.140 1.50 -VAO C3 C2 H2 119.358 1.50 -VAO C5 C7 N 116.522 1.50 -VAO C5 C7 C8 121.909 1.50 -VAO N C7 C8 121.568 1.50 -VAO C7 N C11 117.767 1.50 -VAO N C11 C10 124.114 1.50 -VAO N C11 H11 117.662 1.50 -VAO C10 C11 H11 118.224 1.50 -VAO C11 C10 C9 118.651 1.50 -VAO C11 C10 H10 120.522 1.50 -VAO C9 C10 H10 120.827 1.50 -VAO C10 C9 C8 118.419 1.50 -VAO C10 C9 C12 121.336 1.50 -VAO C8 C9 C12 120.246 1.50 -VAO C7 C8 C9 119.481 1.50 -VAO C7 C8 H8 119.872 1.50 -VAO C9 C8 H8 120.647 1.50 -VAO C9 C12 O1 117.791 1.50 -VAO C9 C12 O 117.791 1.50 -VAO O1 C12 O 124.418 1.50 +VAO N1 C C1 180.000 3.00 +VAO C C1 C6 119.618 1.50 +VAO C C1 C2 120.260 1.50 +VAO C6 C1 C2 120.122 1.50 +VAO C1 C6 C5 121.247 1.50 +VAO C1 C6 H6 119.939 1.50 +VAO C5 C6 H6 118.814 1.50 +VAO C6 C5 C4 118.252 1.50 +VAO C6 C5 C7 119.963 1.50 +VAO C4 C5 C7 121.785 1.50 +VAO C5 C4 O2 121.346 2.56 +VAO C5 C4 C3 120.000 1.50 +VAO O2 C4 C3 118.654 3.00 +VAO C4 O2 H21 109.555 3.00 +VAO C4 C3 C2 120.383 1.50 +VAO C4 C3 H3 119.523 1.60 +VAO C2 C3 H3 120.094 1.50 +VAO C1 C2 C3 119.995 1.50 +VAO C1 C2 H2 120.377 1.50 +VAO C3 C2 H2 119.628 1.50 +VAO C5 C7 N 116.664 1.50 +VAO C5 C7 C8 122.080 1.50 +VAO N C7 C8 121.257 1.50 +VAO C7 N C11 117.988 1.50 +VAO N C11 C10 124.265 1.50 +VAO N C11 H11 117.612 1.86 +VAO C10 C11 H11 118.123 1.50 +VAO C11 C10 C9 118.886 1.50 +VAO C11 C10 H10 120.376 1.50 +VAO C9 C10 H10 120.738 1.50 +VAO C10 C9 C8 118.708 1.50 +VAO C10 C9 C12 121.272 3.00 +VAO C8 C9 C12 120.020 3.00 +VAO C7 C8 C9 118.898 1.50 +VAO C7 C8 H8 120.298 1.50 +VAO C9 C8 H8 120.804 1.50 +VAO C9 C12 O1 117.818 1.93 +VAO C9 C12 O 117.818 1.93 +VAO O1 C12 O 124.364 2.43 loop_ _chem_comp_tor.comp_id @@ -139,22 +170,21 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VAO const_sp2_sp2_3 C10 C11 N C7 0.000 5.0 2 -VAO const_sp2_sp2_5 C9 C10 C11 N 0.000 5.0 2 -VAO const_10 C11 C10 C9 C12 180.000 10.0 2 -VAO const_14 C7 C8 C9 C12 180.000 10.0 2 -VAO sp2_sp2_7 O1 C12 C9 C10 180.000 5.0 2 -VAO other_tor_1 N1 C C1 C6 90.000 10.0 1 -VAO const_19 C C1 C6 C5 180.000 10.0 2 -VAO const_39 C C1 C2 C3 180.000 10.0 2 -VAO const_21 C4 C5 C6 C1 0.000 10.0 2 -VAO const_27 O2 C4 C5 C6 180.000 10.0 2 -VAO sp2_sp2_2 C6 C5 C7 N 0.000 5.0 2 -VAO sp2_sp2_5 C5 C4 O2 H21 180.000 5.0 2 -VAO const_30 C2 C3 C4 O2 180.000 10.0 2 -VAO const_33 C1 C2 C3 C4 0.000 10.0 2 -VAO const_sp2_sp2_2 C5 C7 N C11 180.000 5.0 2 -VAO const_43 C5 C7 C8 C9 180.000 10.0 2 +VAO const_0 C10 C11 N C7 0.000 0.0 1 +VAO const_1 C9 C10 C11 N 0.000 0.0 1 +VAO const_2 C11 C10 C9 C12 180.000 0.0 1 +VAO const_3 C7 C8 C9 C12 180.000 0.0 1 +VAO sp2_sp2_1 O1 C12 C9 C10 180.000 5.0 2 +VAO const_4 C C1 C6 C5 180.000 0.0 1 +VAO const_5 C C1 C2 C3 180.000 0.0 1 +VAO const_6 C4 C5 C6 C1 0.000 0.0 1 +VAO const_7 O2 C4 C5 C6 180.000 0.0 1 +VAO sp2_sp2_2 C6 C5 C7 N 0.000 5.0 2 +VAO sp2_sp2_3 C5 C4 O2 H21 180.000 5.0 2 +VAO const_8 C2 C3 C4 O2 180.000 0.0 1 +VAO const_9 C1 C2 C3 C4 0.000 0.0 1 +VAO const_10 C5 C7 N C11 180.000 0.0 1 +VAO const_11 C5 C7 C8 C9 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -164,30 +194,48 @@ _chem_comp_plane_atom.dist_esd VAO plan-1 C10 0.020 VAO plan-1 C11 0.020 VAO plan-1 C12 0.020 -VAO plan-1 C5 0.020 -VAO plan-1 C7 0.020 -VAO plan-1 C8 0.020 -VAO plan-1 C9 0.020 +VAO plan-1 C5 0.020 +VAO plan-1 C7 0.020 +VAO plan-1 C8 0.020 +VAO plan-1 C9 0.020 VAO plan-1 H10 0.020 VAO plan-1 H11 0.020 -VAO plan-1 H8 0.020 -VAO plan-1 N 0.020 -VAO plan-2 C 0.020 -VAO plan-2 C1 0.020 -VAO plan-2 C2 0.020 -VAO plan-2 C3 0.020 -VAO plan-2 C4 0.020 -VAO plan-2 C5 0.020 -VAO plan-2 C6 0.020 -VAO plan-2 C7 0.020 -VAO plan-2 H2 0.020 -VAO plan-2 H3 0.020 -VAO plan-2 H6 0.020 -VAO plan-2 O2 0.020 +VAO plan-1 H8 0.020 +VAO plan-1 N 0.020 +VAO plan-2 C 0.020 +VAO plan-2 C1 0.020 +VAO plan-2 C2 0.020 +VAO plan-2 C3 0.020 +VAO plan-2 C4 0.020 +VAO plan-2 C5 0.020 +VAO plan-2 C6 0.020 +VAO plan-2 C7 0.020 +VAO plan-2 H2 0.020 +VAO plan-2 H3 0.020 +VAO plan-2 H6 0.020 +VAO plan-2 O2 0.020 VAO plan-3 C12 0.020 -VAO plan-3 C9 0.020 -VAO plan-3 O 0.020 -VAO plan-3 O1 0.020 +VAO plan-3 C9 0.020 +VAO plan-3 O 0.020 +VAO plan-3 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VAO ring-1 C7 YES +VAO ring-1 N YES +VAO ring-1 C11 YES +VAO ring-1 C10 YES +VAO ring-1 C9 YES +VAO ring-1 C8 YES +VAO ring-2 C1 YES +VAO ring-2 C6 YES +VAO ring-2 C5 YES +VAO ring-2 C4 YES +VAO ring-2 C3 YES +VAO ring-2 C2 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -195,19 +243,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -VAO InChI InChI 1.03 InChI=1S/C13H8N2O3/c14-7-8-1-2-12(16)10(5-8)11-6-9(13(17)18)3-4-15-11/h1-6,16H,(H,17,18) -VAO InChIKey InChI 1.03 NARDFYYIAAFALG-UHFFFAOYSA-N -VAO SMILES_CANONICAL CACTVS 3.385 OC(=O)c1ccnc(c1)c2cc(ccc2O)C#N -VAO SMILES CACTVS 3.385 OC(=O)c1ccnc(c1)c2cc(ccc2O)C#N -VAO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(c(cc1C#N)c2cc(ccn2)C(=O)O)O -VAO SMILES "OpenEye OEToolkits" 1.7.6 c1cc(c(cc1C#N)c2cc(ccn2)C(=O)O)O +VAO InChI InChI 1.03 "InChI=1S/C13H8N2O3/c14-7-8-1-2-12(16)10(5-8)11-6-9(13(17)18)3-4-15-11/h1-6,16H,(H,17,18)" +VAO InChIKey InChI 1.03 NARDFYYIAAFALG-UHFFFAOYSA-N +VAO SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccnc(c1)c2cc(ccc2O)C#N" +VAO SMILES CACTVS 3.385 "OC(=O)c1ccnc(c1)c2cc(ccc2O)C#N" +VAO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1C#N)c2cc(ccn2)C(=O)O)O" +VAO SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1C#N)c2cc(ccn2)C(=O)O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VAO acedrg 243 "dictionary generator" -VAO acedrg_database 11 "data source" -VAO rdkit 2017.03.2 "Chemoinformatics tool" -VAO refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VAO acedrg 326 "dictionary generator" +VAO acedrg_database 12 "data source" +VAO rdkit 2023.03.3 "Chemoinformatics tool" +VAO servalcat 0.4.120 'optimization tool' diff --git a/v/VBD.cif b/v/VBD.cif index 5dc2f0dbe..f34f22e0a 100644 --- a/v/VBD.cif +++ b/v/VBD.cif @@ -7,128 +7,182 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VBD VBD (7S)-8-(cyclopropylmethyl)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one NON-POLYMER 48 29 . +VBD VBD "(7S)-8-(cyclopropylmethyl)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one" NON-POLYMER 48 29 . data_comp_VBD loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VBD C4 C CR6 0 -21.776 -55.115 34.432 -VBD C14 C CH2 0 -30.023 -59.158 35.400 -VBD C5 C CR6 0 -21.632 -53.763 34.152 -VBD C6 C CR6 0 -22.645 -52.903 34.554 -VBD C11 C CR6 0 -28.914 -59.182 33.205 -VBD C7 C CR6 0 -25.999 -56.059 35.741 -VBD C8 C CR16 0 -27.985 -57.124 36.222 -VBD C9 C CR66 0 -27.963 -57.782 34.954 -VBD C10 C CR66 0 -26.833 -57.479 34.113 -VBD C12 C CH1 0 -27.545 -59.279 32.559 -VBD C13 C CH3 0 -26.817 -60.543 32.983 -VBD N1 N NH1 0 -25.031 -55.198 36.155 -VBD N2 N NRD6 0 -27.020 -56.285 36.596 -VBD C3 C CR16 0 -22.880 -55.607 35.089 -VBD N3 N NRD6 0 -25.873 -56.623 34.521 -VBD C1 C CR16 0 -23.765 -53.357 35.211 -VBD C2 C CR6 0 -23.885 -54.721 35.476 -VBD N4 N NR6 0 -28.960 -58.697 34.493 -VBD N5 N NR6 0 -26.724 -58.075 32.849 -VBD O1 O O 0 -29.918 -59.486 32.571 -VBD F1 F F 0 -22.524 -51.582 34.290 -VBD F2 F F 0 -20.801 -55.969 34.050 -VBD O2 O OH1 0 -20.521 -53.290 33.497 -VBD C15 C CSP 0 -29.536 -60.027 36.477 -VBD C16 C CSP 0 -29.162 -60.715 37.355 -VBD C17 C CH2 0 -25.854 -57.526 31.791 -VBD C18 C CH1 0 -26.312 -56.182 31.290 -VBD C19 C CH2 0 -27.271 -56.116 30.138 -VBD C20 C CH2 0 -25.850 -55.700 29.946 -VBD H1 H H 0 -30.698 -59.638 34.896 -VBD H2 H H 0 -30.462 -58.385 35.789 -VBD H3 H H 0 -28.693 -57.285 36.812 -VBD H4 H H 0 -27.683 -59.321 31.579 -VBD H5 H H 0 -25.867 -60.454 32.790 -VBD H6 H H 0 -27.174 -61.305 32.495 -VBD H7 H H 0 -26.938 -60.687 33.938 -VBD H8 H H 0 -25.134 -54.893 36.970 -VBD H9 H H 0 -22.963 -56.516 35.268 -VBD H10 H H 0 -24.436 -52.768 35.473 -VBD H11 H H 0 -20.084 -52.621 33.818 -VBD H12 H H 0 -28.877 -61.267 38.075 -VBD H13 H H 0 -25.827 -58.150 31.037 -VBD H14 H H 0 -24.942 -57.441 32.138 -VBD H15 H H 0 -26.421 -55.488 31.991 -VBD H16 H H 0 -27.556 -56.959 29.732 -VBD H17 H H 0 -27.953 -55.415 30.150 -VBD H18 H H 0 -25.270 -56.288 29.423 -VBD H19 H H 0 -25.667 -54.745 29.841 +VBD C4 C1 C CR6 0 -21.895 -55.032 34.119 +VBD C14 C2 C CH2 0 -30.151 -59.013 35.325 +VBD C5 C3 C CR6 0 -21.546 -53.695 34.209 +VBD C6 C4 C CR6 0 -22.392 -52.870 34.933 +VBD C11 C5 C CR6 0 -28.771 -59.461 33.359 +VBD C7 C6 C CR6 0 -26.011 -56.032 35.708 +VBD C8 C7 C CR16 0 -27.929 -57.158 36.247 +VBD C9 C8 C CR66 0 -27.948 -57.809 34.994 +VBD C10 C9 C CR66 0 -26.853 -57.496 34.123 +VBD C12 C10 C CH1 0 -27.467 -59.351 32.596 +VBD C13 C11 C CH3 0 -26.574 -60.555 32.899 +VBD N1 N1 N NH1 0 -25.046 -55.134 36.067 +VBD N2 N2 N N20 0 -26.991 -56.288 36.595 +VBD C3 C12 C CR16 0 -23.030 -55.535 34.702 +VBD N3 N3 N N20 0 -25.927 -56.596 34.497 +VBD C1 C13 C CR16 0 -23.530 -53.337 35.542 +VBD C2 C14 C CR6 0 -23.842 -54.691 35.459 +VBD N4 N4 N NH0 0 -28.926 -58.761 34.537 +VBD N5 N5 N NH0 0 -26.748 -58.062 32.830 +VBD O1 O1 O O 0 -29.649 -60.192 32.921 +VBD F1 F1 F F 0 -22.083 -51.556 35.045 +VBD F2 F2 F F 0 -21.093 -55.869 33.419 +VBD O2 O2 O OH1 0 -20.423 -53.245 33.606 +VBD C15 C15 C CSP 0 -29.967 -60.055 36.338 +VBD C16 C16 C CSP 0 -29.821 -60.895 37.148 +VBD C17 C17 C CH2 0 -25.901 -57.484 31.758 +VBD C18 C18 C CH1 0 -26.503 -56.237 31.138 +VBD C19 C19 C CH2 0 -27.401 -56.381 29.948 +VBD C20 C20 C CH2 0 -26.041 -55.787 29.785 +VBD H1 H1 H H 0 -30.878 -59.277 34.732 +VBD H2 H2 H H 0 -30.430 -58.189 35.765 +VBD H3 H3 H H 0 -28.609 -57.323 36.880 +VBD H4 H4 H H 0 -27.690 -59.389 31.628 +VBD H5 H5 H H 0 -26.285 -60.521 33.826 +VBD H6 H6 H H 0 -25.795 -60.537 32.317 +VBD H7 H7 H H 0 -27.071 -61.376 32.746 +VBD H8 H8 H H 0 -25.274 -54.678 36.784 +VBD H9 H9 H H 0 -23.232 -56.440 34.637 +VBD H10 H10 H H 0 -24.080 -52.762 36.023 +VBD H11 H11 H H 0 -20.287 -52.403 33.714 +VBD H12 H12 H H 0 -29.702 -61.576 37.804 +VBD H13 H13 H H 0 -25.025 -57.257 32.132 +VBD H14 H14 H H 0 -25.752 -58.159 31.059 +VBD H15 H15 H H 0 -26.738 -55.516 31.773 +VBD H16 H16 H H 0 -27.552 -57.280 29.588 +VBD H17 H17 H H 0 -28.172 -55.780 29.880 +VBD H18 H18 H H 0 -26.018 -54.825 29.598 +VBD H19 H19 H H 0 -25.357 -56.319 29.327 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VBD C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(F){1|C<3>,1|F<1>,1|N<3>} +VBD C14 C(N[6]C[6,6a]C[6])(CC)(H)2 +VBD C5 C[6a](C[6a]C[6a]F)2(OH){1|C<3>,2|H<1>} +VBD C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(F){1|C<3>,1|F<1>,1|N<3>} +VBD C11 C[6](N[6]C[6,6a]C)(C[6]N[6]CH)(O){1|C<4>,2|C<3>} +VBD C7 C[6a](N[6a]C[6,6a])(N[6a]C[6a])(NC[6a]H){1|C<3>,1|H<1>,1|N<3>} +VBD C8 C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|N<2>,2|N<3>} +VBD C9 C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]H)(N[6]C[6]C){1|C<3>,1|O<1>,2|C<4>} +VBD C10 C[6,6a](C[6,6a]C[6a]N[6])(N[6a]C[6a])(N[6]C[6]C){1|C<3>,1|N<2>,1|N<3>,2|C<4>,2|H<1>} +VBD C12 C[6](N[6]C[6,6a]C)(C[6]N[6]O)(CH3)(H){1|C<3>,1|C<4>,1|N<2>} +VBD C13 C(C[6]C[6]N[6]H)(H)3 +VBD N1 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +VBD N2 N[6a](C[6a]C[6,6a]H)(C[6a]N[6a]N){1|C<3>,1|N<3>} +VBD C3 C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +VBD N3 N[6a](C[6,6a]C[6,6a]N[6])(C[6a]N[6a]N){1|C<3>,1|N<3>,2|C<4>} +VBD C1 C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +VBD C2 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,2|F<1>} +VBD N4 N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCHH){1|C<4>,1|N<3>,2|H<1>,2|N<2>} +VBD N5 N[6](C[6,6a]C[6,6a]N[6a])(C[6]C[6]CH)(CC[3]HH){1|N<3>,1|O<1>,2|C<3>} +VBD O1 O(C[6]C[6]N[6]) +VBD F1 F(C[6a]C[6a]2) +VBD F2 F(C[6a]C[6a]2) +VBD O2 O(C[6a]C[6a]2)(H) +VBD C15 C(CN[6]HH)(CH) +VBD C16 C(CC)(H) +VBD C17 C(N[6]C[6,6a]C[6])(C[3]C[3]2H)(H)2 +VBD C18 C[3](C[3]C[3]HH)2(CN[6]HH)(H) +VBD C19 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +VBD C20 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +VBD H1 H(CN[6]CH) +VBD H2 H(CN[6]CH) +VBD H3 H(C[6a]C[6,6a]N[6a]) +VBD H4 H(C[6]C[6]N[6]C) +VBD H5 H(CC[6]HH) +VBD H6 H(CC[6]HH) +VBD H7 H(CC[6]HH) +VBD H8 H(NC[6a]2) +VBD H9 H(C[6a]C[6a]2) +VBD H10 H(C[6a]C[6a]2) +VBD H11 H(OC[6a]) +VBD H12 H(CC) +VBD H13 H(CC[3]N[6]H) +VBD H14 H(CC[3]N[6]H) +VBD H15 H(C[3]C[3]2C) +VBD H16 H(C[3]C[3]2H) +VBD H17 H(C[3]C[3]2H) +VBD H18 H(C[3]C[3]2H) +VBD H19 H(C[3]C[3]2H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VBD C19 C20 SINGLE n 1.491 0.0140 1.491 0.0140 -VBD C18 C19 SINGLE n 1.501 0.0100 1.501 0.0100 -VBD C18 C20 SINGLE n 1.501 0.0100 1.501 0.0100 -VBD C17 C18 SINGLE n 1.505 0.0117 1.505 0.0117 -VBD C4 F2 SINGLE n 1.352 0.0137 1.352 0.0137 -VBD N5 C17 SINGLE n 1.473 0.0100 1.473 0.0100 -VBD C12 C13 SINGLE n 1.517 0.0114 1.517 0.0114 -VBD C12 N5 SINGLE n 1.475 0.0163 1.475 0.0163 -VBD C11 C12 SINGLE n 1.513 0.0112 1.513 0.0112 -VBD C10 N5 SINGLE n 1.382 0.0200 1.382 0.0200 -VBD C5 O2 SINGLE n 1.374 0.0155 1.374 0.0155 -VBD C4 C5 DOUBLE y 1.385 0.0100 1.385 0.0100 -VBD C4 C3 SINGLE y 1.372 0.0100 1.372 0.0100 -VBD C11 O1 DOUBLE n 1.225 0.0100 1.225 0.0100 -VBD C11 N4 SINGLE n 1.370 0.0100 1.370 0.0100 -VBD C5 C6 SINGLE y 1.385 0.0100 1.385 0.0100 -VBD C3 C2 DOUBLE y 1.390 0.0100 1.390 0.0100 -VBD C10 N3 SINGLE y 1.345 0.0100 1.345 0.0100 -VBD C9 C10 DOUBLE y 1.421 0.0200 1.421 0.0200 -VBD C7 N3 DOUBLE y 1.343 0.0120 1.343 0.0120 -VBD C9 N4 SINGLE n 1.414 0.0133 1.414 0.0133 -VBD C14 N4 SINGLE n 1.465 0.0100 1.465 0.0100 -VBD C8 C9 SINGLE y 1.402 0.0200 1.402 0.0200 -VBD C6 F1 SINGLE n 1.352 0.0137 1.352 0.0137 -VBD C6 C1 DOUBLE y 1.372 0.0100 1.372 0.0100 -VBD C1 C2 SINGLE y 1.390 0.0100 1.390 0.0100 -VBD N1 C2 SINGLE n 1.413 0.0102 1.413 0.0102 -VBD C14 C15 SINGLE n 1.466 0.0100 1.466 0.0100 -VBD C7 N1 SINGLE n 1.353 0.0130 1.353 0.0130 -VBD C7 N2 SINGLE y 1.343 0.0119 1.343 0.0119 -VBD C8 N2 DOUBLE y 1.328 0.0100 1.328 0.0100 -VBD C15 C16 TRIPLE n 1.177 0.0110 1.177 0.0110 -VBD C14 H1 SINGLE n 1.089 0.0100 0.970 0.0100 -VBD C14 H2 SINGLE n 1.089 0.0100 0.970 0.0100 -VBD C8 H3 SINGLE n 1.082 0.0130 0.939 0.0199 -VBD C12 H4 SINGLE n 1.089 0.0100 0.991 0.0170 -VBD C13 H5 SINGLE n 1.089 0.0100 0.973 0.0189 -VBD C13 H6 SINGLE n 1.089 0.0100 0.973 0.0189 -VBD C13 H7 SINGLE n 1.089 0.0100 0.973 0.0189 -VBD N1 H8 SINGLE n 1.016 0.0100 0.874 0.0200 -VBD C3 H9 SINGLE n 1.082 0.0130 0.930 0.0100 -VBD C1 H10 SINGLE n 1.082 0.0130 0.930 0.0100 -VBD O2 H11 SINGLE n 0.966 0.0059 0.861 0.0200 -VBD C16 H12 SINGLE n 1.048 0.0100 0.950 0.0200 -VBD C17 H13 SINGLE n 1.089 0.0100 0.979 0.0150 -VBD C17 H14 SINGLE n 1.089 0.0100 0.979 0.0150 -VBD C18 H15 SINGLE n 1.089 0.0100 0.993 0.0100 -VBD C19 H16 SINGLE n 1.089 0.0100 0.978 0.0171 -VBD C19 H17 SINGLE n 1.089 0.0100 0.978 0.0171 -VBD C20 H18 SINGLE n 1.089 0.0100 0.978 0.0171 -VBD C20 H19 SINGLE n 1.089 0.0100 0.978 0.0171 +VBD C19 C20 SINGLE n 1.494 0.0133 1.494 0.0133 +VBD C18 C19 SINGLE n 1.493 0.0194 1.493 0.0194 +VBD C18 C20 SINGLE n 1.493 0.0194 1.493 0.0194 +VBD C17 C18 SINGLE n 1.507 0.0140 1.507 0.0140 +VBD C4 F2 SINGLE n 1.354 0.0100 1.354 0.0100 +VBD N5 C17 SINGLE n 1.471 0.0103 1.471 0.0103 +VBD C12 C13 SINGLE n 1.527 0.0100 1.527 0.0100 +VBD C12 N5 SINGLE n 1.479 0.0154 1.479 0.0154 +VBD C11 C12 SINGLE n 1.511 0.0127 1.511 0.0127 +VBD C10 N5 SINGLE n 1.383 0.0200 1.383 0.0200 +VBD C5 O2 SINGLE n 1.348 0.0144 1.348 0.0144 +VBD C4 C5 DOUBLE y 1.386 0.0100 1.386 0.0100 +VBD C4 C3 SINGLE y 1.372 0.0100 1.372 0.0100 +VBD C11 O1 DOUBLE n 1.221 0.0100 1.221 0.0100 +VBD C11 N4 SINGLE n 1.364 0.0100 1.364 0.0100 +VBD C5 C6 SINGLE y 1.386 0.0100 1.386 0.0100 +VBD C3 C2 DOUBLE y 1.390 0.0106 1.390 0.0106 +VBD C10 N3 SINGLE y 1.345 0.0142 1.345 0.0142 +VBD C9 C10 DOUBLE y 1.420 0.0200 1.420 0.0200 +VBD C7 N3 DOUBLE y 1.341 0.0129 1.341 0.0129 +VBD C9 N4 SINGLE n 1.422 0.0100 1.422 0.0100 +VBD C14 N4 SINGLE n 1.466 0.0100 1.466 0.0100 +VBD C8 C9 SINGLE y 1.395 0.0140 1.395 0.0140 +VBD C6 F1 SINGLE n 1.354 0.0100 1.354 0.0100 +VBD C6 C1 DOUBLE y 1.372 0.0100 1.372 0.0100 +VBD C1 C2 SINGLE y 1.390 0.0106 1.390 0.0106 +VBD N1 C2 SINGLE n 1.414 0.0100 1.414 0.0100 +VBD C14 C15 SINGLE n 1.465 0.0100 1.465 0.0100 +VBD C7 N1 SINGLE n 1.357 0.0123 1.357 0.0123 +VBD C7 N2 SINGLE y 1.347 0.0117 1.347 0.0117 +VBD C8 N2 DOUBLE y 1.324 0.0117 1.324 0.0117 +VBD C15 C16 TRIPLE n 1.176 0.0100 1.176 0.0100 +VBD C14 H1 SINGLE n 1.092 0.0100 0.975 0.0100 +VBD C14 H2 SINGLE n 1.092 0.0100 0.975 0.0100 +VBD C8 H3 SINGLE n 1.085 0.0150 0.946 0.0182 +VBD C12 H4 SINGLE n 1.092 0.0100 0.994 0.0100 +VBD C13 H5 SINGLE n 1.092 0.0100 0.972 0.0188 +VBD C13 H6 SINGLE n 1.092 0.0100 0.972 0.0188 +VBD C13 H7 SINGLE n 1.092 0.0100 0.972 0.0188 +VBD N1 H8 SINGLE n 1.013 0.0120 0.876 0.0200 +VBD C3 H9 SINGLE n 1.085 0.0150 0.930 0.0100 +VBD C1 H10 SINGLE n 1.085 0.0150 0.930 0.0100 +VBD O2 H11 SINGLE n 0.966 0.0059 0.858 0.0200 +VBD C16 H12 SINGLE n 1.044 0.0220 0.953 0.0200 +VBD C17 H13 SINGLE n 1.092 0.0100 0.980 0.0162 +VBD C17 H14 SINGLE n 1.092 0.0100 0.980 0.0162 +VBD C18 H15 SINGLE n 1.092 0.0100 0.989 0.0127 +VBD C19 H16 SINGLE n 1.092 0.0100 0.980 0.0132 +VBD C19 H17 SINGLE n 1.092 0.0100 0.980 0.0132 +VBD C20 H18 SINGLE n 1.092 0.0100 0.980 0.0132 +VBD C20 H19 SINGLE n 1.092 0.0100 0.980 0.0132 loop_ _chem_comp_angle.comp_id @@ -137,95 +191,95 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VBD F2 C4 C5 118.856 1.50 -VBD F2 C4 C3 119.178 1.50 -VBD C5 C4 C3 121.965 1.50 -VBD N4 C14 C15 112.965 1.86 -VBD N4 C14 H1 108.601 1.50 -VBD N4 C14 H2 108.601 1.50 -VBD C15 C14 H1 108.990 1.50 -VBD C15 C14 H2 108.990 1.50 -VBD H1 C14 H2 107.179 1.50 -VBD O2 C5 C4 120.856 3.00 -VBD O2 C5 C6 120.856 3.00 -VBD C4 C5 C6 118.289 1.50 -VBD C5 C6 F1 118.856 1.50 -VBD C5 C6 C1 121.965 1.50 -VBD F1 C6 C1 119.178 1.50 -VBD C12 C11 O1 120.984 2.03 -VBD C12 C11 N4 117.242 1.63 -VBD O1 C11 N4 121.763 1.50 -VBD N3 C7 N1 117.207 2.85 -VBD N3 C7 N2 125.271 1.50 -VBD N1 C7 N2 117.522 2.95 -VBD C9 C8 N2 121.737 1.50 -VBD C9 C8 H3 119.070 1.50 -VBD N2 C8 H3 119.194 1.50 -VBD C10 C9 N4 120.757 1.50 -VBD C10 C9 C8 116.935 1.50 -VBD N4 C9 C8 122.308 1.55 -VBD N5 C10 N3 117.996 1.73 -VBD N5 C10 C9 120.685 1.50 -VBD N3 C10 C9 121.319 1.74 -VBD C13 C12 N5 110.271 2.01 -VBD C13 C12 C11 111.001 1.50 -VBD C13 C12 H4 107.754 1.50 -VBD N5 C12 C11 111.615 2.21 -VBD N5 C12 H4 107.027 1.50 -VBD C11 C12 H4 107.251 2.05 -VBD C12 C13 H5 109.652 1.50 -VBD C12 C13 H6 109.652 1.50 -VBD C12 C13 H7 109.652 1.50 -VBD H5 C13 H6 109.356 1.50 -VBD H5 C13 H7 109.356 1.50 -VBD H6 C13 H7 109.356 1.50 -VBD C2 N1 C7 129.051 2.10 -VBD C2 N1 H8 115.917 1.50 -VBD C7 N1 H8 115.032 1.60 -VBD C7 N2 C8 117.282 1.50 -VBD C4 C3 C2 118.782 1.50 -VBD C4 C3 H9 120.935 1.50 -VBD C2 C3 H9 120.284 1.50 -VBD C10 N3 C7 117.457 1.50 -VBD C6 C1 C2 118.782 1.50 -VBD C6 C1 H10 120.935 1.50 -VBD C2 C1 H10 120.284 1.50 -VBD C3 C2 C1 120.218 2.01 -VBD C3 C2 N1 119.891 2.70 -VBD C1 C2 N1 119.891 2.70 -VBD C11 N4 C9 122.140 1.51 -VBD C11 N4 C14 118.681 1.66 -VBD C9 N4 C14 119.179 1.56 -VBD C17 N5 C12 118.242 1.78 -VBD C17 N5 C10 121.191 1.56 -VBD C12 N5 C10 120.567 3.00 -VBD C5 O2 H11 120.000 3.00 -VBD C14 C15 C16 178.633 1.50 -VBD C15 C16 H12 179.497 1.50 -VBD C18 C17 N5 113.247 1.81 -VBD C18 C17 H13 108.803 1.50 -VBD C18 C17 H14 108.803 1.50 -VBD N5 C17 H13 108.783 1.50 -VBD N5 C17 H14 108.783 1.50 -VBD H13 C17 H14 107.814 1.50 -VBD C19 C18 C20 59.780 1.50 -VBD C19 C18 C17 119.049 1.50 -VBD C19 C18 H15 115.934 1.50 -VBD C20 C18 C17 119.049 1.50 -VBD C20 C18 H15 115.934 1.50 -VBD C17 C18 H15 114.605 1.50 -VBD C20 C19 C18 60.110 1.50 -VBD C20 C19 H16 117.759 1.50 -VBD C20 C19 H17 117.759 1.50 -VBD C18 C19 H16 117.928 1.50 -VBD C18 C19 H17 117.928 1.50 -VBD H16 C19 H17 114.868 1.50 -VBD C19 C20 C18 60.110 1.50 -VBD C19 C20 H18 117.759 1.50 -VBD C19 C20 H19 117.759 1.50 -VBD C18 C20 H18 117.928 1.50 -VBD C18 C20 H19 117.928 1.50 -VBD H18 C20 H19 114.868 1.50 +VBD F2 C4 C5 118.823 1.50 +VBD F2 C4 C3 118.961 1.50 +VBD C5 C4 C3 122.217 1.50 +VBD N4 C14 C15 112.905 1.50 +VBD N4 C14 H1 108.911 1.50 +VBD N4 C14 H2 108.911 1.50 +VBD C15 C14 H1 109.064 1.50 +VBD C15 C14 H2 109.064 1.50 +VBD H1 C14 H2 107.887 1.50 +VBD O2 C5 C4 121.064 3.00 +VBD O2 C5 C6 121.064 3.00 +VBD C4 C5 C6 117.872 2.53 +VBD C5 C6 F1 118.823 1.50 +VBD C5 C6 C1 122.217 1.50 +VBD F1 C6 C1 118.961 1.50 +VBD C12 C11 O1 122.201 1.70 +VBD C12 C11 N4 116.482 3.00 +VBD O1 C11 N4 121.317 1.50 +VBD N3 C7 N1 117.665 3.00 +VBD N3 C7 N2 124.562 1.59 +VBD N1 C7 N2 117.774 3.00 +VBD C9 C8 N2 122.039 1.50 +VBD C9 C8 H3 119.794 3.00 +VBD N2 C8 H3 118.167 1.50 +VBD C10 C9 N4 120.365 2.18 +VBD C10 C9 C8 117.534 1.50 +VBD N4 C9 C8 122.100 2.38 +VBD N5 C10 N3 117.672 1.50 +VBD N5 C10 C9 120.683 2.18 +VBD N3 C10 C9 121.645 3.00 +VBD C13 C12 N5 112.026 3.00 +VBD C13 C12 C11 111.156 1.50 +VBD C13 C12 H4 107.897 1.50 +VBD N5 C12 C11 112.897 3.00 +VBD N5 C12 H4 107.341 1.50 +VBD C11 C12 H4 108.460 1.50 +VBD C12 C13 H5 109.570 1.50 +VBD C12 C13 H6 109.570 1.50 +VBD C12 C13 H7 109.570 1.50 +VBD H5 C13 H6 109.376 1.50 +VBD H5 C13 H7 109.376 1.50 +VBD H6 C13 H7 109.376 1.50 +VBD C2 N1 C7 129.226 3.00 +VBD C2 N1 H8 116.008 3.00 +VBD C7 N1 H8 114.766 3.00 +VBD C7 N2 C8 116.311 1.50 +VBD C4 C3 C2 118.804 1.50 +VBD C4 C3 H9 120.929 1.50 +VBD C2 C3 H9 120.267 1.50 +VBD C10 N3 C7 117.910 1.50 +VBD C6 C1 C2 118.804 1.50 +VBD C6 C1 H10 120.929 1.50 +VBD C2 C1 H10 120.267 1.50 +VBD C3 C2 C1 120.088 3.00 +VBD C3 C2 N1 119.956 3.00 +VBD C1 C2 N1 119.956 3.00 +VBD C11 N4 C9 122.260 2.20 +VBD C11 N4 C14 118.153 1.50 +VBD C9 N4 C14 119.573 1.50 +VBD C17 N5 C12 118.559 3.00 +VBD C17 N5 C10 121.133 2.85 +VBD C12 N5 C10 120.308 3.00 +VBD C5 O2 H11 111.516 3.00 +VBD C14 C15 C16 180.000 3.00 +VBD C15 C16 H12 180.000 3.00 +VBD C18 C17 N5 109.471 3.00 +VBD C18 C17 H13 108.846 1.50 +VBD C18 C17 H14 108.846 1.50 +VBD N5 C17 H13 108.690 1.50 +VBD N5 C17 H14 108.690 1.50 +VBD H13 C17 H14 107.716 1.50 +VBD C19 C18 C20 59.791 1.50 +VBD C19 C18 C17 118.626 1.58 +VBD C19 C18 H15 116.119 1.50 +VBD C20 C18 C17 118.626 1.58 +VBD C20 C18 H15 116.119 1.50 +VBD C17 C18 H15 116.038 1.50 +VBD C20 C19 C18 60.105 1.50 +VBD C20 C19 H16 117.797 2.46 +VBD C20 C19 H17 117.797 2.46 +VBD C18 C19 H16 117.906 1.50 +VBD C18 C19 H17 117.906 1.50 +VBD H16 C19 H17 114.685 3.00 +VBD C19 C20 C18 60.105 1.50 +VBD C19 C20 H18 117.797 2.46 +VBD C19 C20 H19 117.797 2.46 +VBD C18 C20 H18 117.906 1.50 +VBD C18 C20 H19 117.906 1.50 +VBD H18 C20 H19 114.685 3.00 loop_ _chem_comp_tor.comp_id @@ -237,34 +291,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VBD const_36 C2 C3 C4 F2 180.000 10.0 2 -VBD const_20 C4 C5 C6 F1 180.000 10.0 2 -VBD sp2_sp2_18 C1 C2 N1 H8 180.000 5.0 2 -VBD sp3_sp3_20 C19 C18 C20 H18 -60.000 10.0 3 -VBD const_30 H10 C1 C2 N1 0.000 10.0 2 -VBD sp2_sp3_17 C10 N5 C17 C18 90.000 10.0 6 -VBD sp2_sp3_23 C9 N4 C14 C15 90.000 10.0 6 -VBD sp2_sp2_19 N3 C7 N1 C2 180.000 5.0 2 -VBD other_tor_1 C14 C15 C16 H12 180.000 10.0 1 -VBD sp3_sp3_32 H13 C17 C18 C19 180.000 10.0 3 -VBD sp3_sp3_1 C17 C18 C19 C20 60.000 10.0 3 -VBD sp3_sp3_25 H15 C18 C20 C19 -60.000 10.0 3 -VBD const_36 C2 C3 C4 F2 180.000 10.0 2 -VBD const_24 C2 C1 C6 F1 180.000 10.0 2 -VBD const_26 H10 C1 C6 F1 0.000 10.0 2 -VBD sp2_sp3_21 C11 N4 C14 H2 30.000 10.0 6 -VBD sp2_sp3_5 O1 C11 C12 C13 -60.000 10.0 6 -VBD sp2_sp2_22 N2 C7 N1 H8 180.000 5.0 2 -VBD const_40 N4 C11 C12 C13 180.000 10.0 2 -VBD const_sp2_sp2_6 N1 C7 N3 C10 180.000 5.0 2 -VBD const_13 C9 C8 N2 C7 0.000 10.0 2 -VBD const_sp2_sp2_9 N2 C8 C9 C10 0.000 5.0 2 -VBD sp2_sp2_6 C10 C9 N4 C14 180.000 5.0 2 -VBD const_sp2_sp2_1 N5 C10 C9 N4 0.000 5.0 2 -VBD const_sp2_sp2_8 N5 C10 N3 C7 180.000 5.0 2 -VBD sp2_sp2_4 N3 C10 N5 C17 0.000 5.0 2 -VBD sp3_sp3_40 C11 C12 C13 H5 60.000 10.0 3 -VBD sp2_sp3_11 C17 N5 C12 C13 -60.000 10.0 6 +VBD const_0 C2 C3 C4 F2 180.000 0.0 1 +VBD const_1 F2 C4 C5 O2 0.000 0.0 1 +VBD sp2_sp2_1 C3 C2 N1 H8 0.000 5.0 2 +VBD const_2 N1 C2 C3 C4 180.000 0.0 1 +VBD const_3 C6 C1 C2 N1 180.000 0.0 1 +VBD sp2_sp3_1 C12 N5 C17 H14 30.000 20.0 6 +VBD sp2_sp3_2 C11 N4 C14 H2 30.000 20.0 6 +VBD sp3_sp3_1 N5 C17 C18 H15 60.000 10.0 3 +VBD sp3_sp3_2 C17 C18 C19 C20 60.000 10.0 3 +VBD sp3_sp3_3 C17 C18 C20 H18 180.000 10.0 3 +VBD sp2_sp2_2 C6 C5 O2 H11 0.000 5.0 2 +VBD const_4 O2 C5 C6 F1 0.000 0.0 1 +VBD const_5 C2 C1 C6 F1 180.000 0.0 1 +VBD sp2_sp2_3 O1 C11 N4 C14 0.000 5.0 1 +VBD sp2_sp3_3 O1 C11 C12 C13 -60.000 20.0 6 +VBD sp2_sp2_4 N3 C7 N1 H8 0.000 5.0 2 +VBD const_6 N1 C7 N3 C10 180.000 0.0 1 +VBD const_7 C9 C8 N2 C7 0.000 0.0 1 +VBD const_8 N2 C8 C9 C10 0.000 0.0 1 +VBD sp2_sp2_5 C10 C9 N4 C14 180.000 5.0 1 +VBD const_9 N5 C10 C9 N4 0.000 0.0 1 +VBD const_10 N5 C10 N3 C7 180.000 0.0 1 +VBD sp2_sp2_6 N3 C10 N5 C17 0.000 5.0 1 +VBD sp3_sp3_4 N5 C12 C13 H6 -60.000 10.0 3 +VBD sp2_sp3_4 C17 N5 C12 C13 -60.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -274,7 +325,7 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -VBD chir_1 C12 N5 C11 C13 positive +VBD chir_1 C12 N5 C11 C13 positive VBD chir_2 C18 C17 C19 C20 both loop_ @@ -282,44 +333,71 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -VBD plan-1 C1 0.020 -VBD plan-1 C2 0.020 -VBD plan-1 C3 0.020 -VBD plan-1 C4 0.020 -VBD plan-1 C5 0.020 -VBD plan-1 C6 0.020 -VBD plan-1 F1 0.020 -VBD plan-1 F2 0.020 +VBD plan-1 C1 0.020 +VBD plan-1 C2 0.020 +VBD plan-1 C3 0.020 +VBD plan-1 C4 0.020 +VBD plan-1 C5 0.020 +VBD plan-1 C6 0.020 +VBD plan-1 F1 0.020 +VBD plan-1 F2 0.020 VBD plan-1 H10 0.020 -VBD plan-1 H9 0.020 -VBD plan-1 N1 0.020 -VBD plan-1 O2 0.020 +VBD plan-1 H9 0.020 +VBD plan-1 N1 0.020 +VBD plan-1 O2 0.020 VBD plan-2 C10 0.020 -VBD plan-2 C7 0.020 -VBD plan-2 C8 0.020 -VBD plan-2 C9 0.020 -VBD plan-2 H3 0.020 -VBD plan-2 N1 0.020 -VBD plan-2 N2 0.020 -VBD plan-2 N3 0.020 -VBD plan-2 N4 0.020 -VBD plan-2 N5 0.020 +VBD plan-2 C7 0.020 +VBD plan-2 C8 0.020 +VBD plan-2 C9 0.020 +VBD plan-2 H3 0.020 +VBD plan-2 N1 0.020 +VBD plan-2 N2 0.020 +VBD plan-2 N3 0.020 +VBD plan-2 N4 0.020 +VBD plan-2 N5 0.020 VBD plan-3 C11 0.020 VBD plan-3 C12 0.020 -VBD plan-3 N4 0.020 -VBD plan-3 O1 0.020 -VBD plan-4 C2 0.020 -VBD plan-4 C7 0.020 -VBD plan-4 H8 0.020 -VBD plan-4 N1 0.020 +VBD plan-3 N4 0.020 +VBD plan-3 O1 0.020 +VBD plan-4 C2 0.020 +VBD plan-4 C7 0.020 +VBD plan-4 H8 0.020 +VBD plan-4 N1 0.020 VBD plan-5 C11 0.020 VBD plan-5 C14 0.020 -VBD plan-5 C9 0.020 -VBD plan-5 N4 0.020 +VBD plan-5 C9 0.020 +VBD plan-5 N4 0.020 VBD plan-6 C10 0.020 VBD plan-6 C12 0.020 VBD plan-6 C17 0.020 -VBD plan-6 N5 0.020 +VBD plan-6 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VBD ring-1 C4 YES +VBD ring-1 C5 YES +VBD ring-1 C6 YES +VBD ring-1 C3 YES +VBD ring-1 C1 YES +VBD ring-1 C2 YES +VBD ring-2 C7 YES +VBD ring-2 C8 YES +VBD ring-2 C9 YES +VBD ring-2 C10 YES +VBD ring-2 N2 YES +VBD ring-2 N3 YES +VBD ring-3 C11 NO +VBD ring-3 C9 NO +VBD ring-3 C10 NO +VBD ring-3 C12 NO +VBD ring-3 N4 NO +VBD ring-3 N5 NO +VBD ring-4 C18 NO +VBD ring-4 C19 NO +VBD ring-4 C20 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -327,20 +405,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -VBD SMILES ACDLabs 12.01 c4(c(c(F)cc(Nc1ncc2c(n1)N(C(C(N2CC#C)=O)C)CC3CC3)c4)O)F -VBD InChI InChI 1.03 InChI=1S/C20H19F2N5O2/c1-3-6-26-16-9-23-20(24-13-7-14(21)17(28)15(22)8-13)25-18(16)27(10-12-4-5-12)11(2)19(26)29/h1,7-9,11-12,28H,4-6,10H2,2H3,(H,23,24,25)/t11-/m0/s1 -VBD InChIKey InChI 1.03 VCABIQKTZQAYKL-NSHDSACASA-N -VBD SMILES_CANONICAL CACTVS 3.385 C[C@@H]1N(CC2CC2)c3nc(Nc4cc(F)c(O)c(F)c4)ncc3N(CC#C)C1=O -VBD SMILES CACTVS 3.385 C[CH]1N(CC2CC2)c3nc(Nc4cc(F)c(O)c(F)c4)ncc3N(CC#C)C1=O -VBD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@H]1C(=O)N(c2cnc(nc2N1CC3CC3)Nc4cc(c(c(c4)F)O)F)CC#C -VBD SMILES "OpenEye OEToolkits" 2.0.7 CC1C(=O)N(c2cnc(nc2N1CC3CC3)Nc4cc(c(c(c4)F)O)F)CC#C +VBD SMILES ACDLabs 12.01 "c4(c(c(F)cc(Nc1ncc2c(n1)N(C(C(N2CC#C)=O)C)CC3CC3)c4)O)F" +VBD InChI InChI 1.03 "InChI=1S/C20H19F2N5O2/c1-3-6-26-16-9-23-20(24-13-7-14(21)17(28)15(22)8-13)25-18(16)27(10-12-4-5-12)11(2)19(26)29/h1,7-9,11-12,28H,4-6,10H2,2H3,(H,23,24,25)/t11-/m0/s1" +VBD InChIKey InChI 1.03 VCABIQKTZQAYKL-NSHDSACASA-N +VBD SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1N(CC2CC2)c3nc(Nc4cc(F)c(O)c(F)c4)ncc3N(CC#C)C1=O" +VBD SMILES CACTVS 3.385 "C[CH]1N(CC2CC2)c3nc(Nc4cc(F)c(O)c(F)c4)ncc3N(CC#C)C1=O" +VBD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1C(=O)N(c2cnc(nc2N1CC3CC3)Nc4cc(c(c(c4)F)O)F)CC#C" +VBD SMILES "OpenEye OEToolkits" 2.0.7 "CC1C(=O)N(c2cnc(nc2N1CC3CC3)Nc4cc(c(c(c4)F)O)F)CC#C" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VBD acedrg 243 "dictionary generator" -VBD acedrg_database 11 "data source" -VBD rdkit 2017.03.2 "Chemoinformatics tool" -VBD refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VBD acedrg 326 "dictionary generator" +VBD acedrg_database 12 "data source" +VBD rdkit 2023.03.3 "Chemoinformatics tool" +VBD servalcat 0.4.120 'optimization tool' diff --git a/v/VBG.cif b/v/VBG.cif index ce541ced8..da59c70f9 100644 --- a/v/VBG.cif +++ b/v/VBG.cif @@ -7,197 +7,285 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VBG VBG 2-({[2-(4-{(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-[(4-fluorophenyl)sulfonyl]pyrrolidin-3-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy}methyl)-3-fluorobenzonitrile NON-POLYMER 82 52 . +VBG VBG "2-({[2-(4-{(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-[(4-fluorophenyl)sulfonyl]pyrrolidin-3-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy}methyl)-3-fluorobenzonitrile" NON-POLYMER 82 52 . data_comp_VBG loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VBG O1 O O 0 115.794 31.334 -3.082 -VBG O2 O O 0 126.040 29.344 -5.905 -VBG O3 O O 0 124.309 29.388 -4.152 -VBG O4 O O2 0 130.377 35.559 -5.656 -VBG C1 C CR6 0 128.827 33.693 -6.174 -VBG C2 C CR16 0 128.181 33.906 -4.952 -VBG C3 C CR16 0 126.980 33.281 -4.648 -VBG C4 C CR6 0 126.369 32.405 -5.543 -VBG C5 C CR16 0 127.022 32.170 -6.750 -VBG C6 C CT 0 125.048 31.702 -5.216 -VBG F7 F F 0 131.788 37.807 -4.359 -VBG C28 C CR6 0 130.582 37.893 -3.749 -VBG C29 C CR16 0 130.530 38.481 -2.507 -VBG C30 C CR16 0 129.305 38.577 -1.871 -VBG C31 C CR16 0 128.153 38.092 -2.469 -VBG C32 C CR6 0 128.209 37.495 -3.730 -VBG C33 C CSP 0 126.989 37.003 -4.320 -VBG N3 N NSP 0 126.031 36.514 -4.733 -VBG C27 C CR6 0 129.458 37.388 -4.398 -VBG C26 C CH2 0 129.596 36.757 -5.760 -VBG C23 C CT 0 130.167 34.385 -6.482 -VBG C24 C CT 0 131.318 33.447 -6.039 -VBG F3 F F 0 132.521 33.997 -6.227 -VBG F2 F F 0 131.313 32.292 -6.712 -VBG F1 F F 0 131.238 33.136 -4.742 -VBG C25 C CT 0 130.335 34.810 -7.973 -VBG F6 F F 0 130.656 33.786 -8.771 -VBG F5 F F 0 129.221 35.351 -8.476 -VBG F4 F F 0 131.303 35.717 -8.129 -VBG C C CR16 0 128.225 32.792 -7.059 -VBG S S S3 0 125.476 29.982 -4.747 -VBG C17 C CR6 0 126.729 30.078 -3.505 -VBG C22 C CR16 0 128.069 30.013 -3.867 -VBG C21 C CR16 0 129.050 30.088 -2.888 -VBG C20 C CR6 0 128.662 30.220 -1.579 -VBG F F F 0 129.625 30.291 -0.619 -VBG C19 C CR16 0 127.347 30.282 -1.193 -VBG C18 C CR16 0 126.364 30.208 -2.171 -VBG C9 C CH2 0 124.060 31.700 -6.405 -VBG C8 C CH2 0 122.643 31.838 -5.852 -VBG N N NR5 0 122.836 31.899 -4.394 -VBG C7 C CH2 0 124.201 32.368 -4.110 -VBG C10 C C 0 121.911 31.623 -3.435 -VBG O O O 0 122.314 31.267 -2.322 -VBG N1 N NR6 0 120.572 31.681 -3.665 -VBG C14 C CH2 0 119.634 30.704 -3.101 -VBG C13 C CH2 0 118.510 31.413 -2.371 -VBG N2 N NR6 0 117.807 32.323 -3.283 -VBG C15 C C 0 116.476 32.249 -3.534 -VBG C16 C CH3 0 115.820 33.297 -4.389 -VBG C12 C CH2 0 118.741 33.312 -3.836 -VBG C11 C CH2 0 119.894 32.632 -4.553 -VBG H1 H H 0 128.555 34.496 -4.322 -VBG H2 H H 0 126.573 33.462 -3.818 -VBG H3 H H 0 126.641 31.577 -7.377 -VBG H4 H H 0 131.311 38.811 -2.101 -VBG H5 H H 0 129.256 38.979 -1.019 -VBG H6 H H 0 127.329 38.166 -2.022 -VBG H7 H H 0 128.716 36.557 -6.136 -VBG H8 H H 0 130.043 37.386 -6.364 -VBG H9 H H 0 128.627 32.606 -7.887 -VBG H10 H H 0 128.317 29.925 -4.772 -VBG H11 H H 0 129.961 30.048 -3.117 -VBG H12 H H 0 127.116 30.373 -0.286 -VBG H13 H H 0 125.455 30.251 -1.926 -VBG H14 H H 0 124.258 32.451 -7.005 -VBG H15 H H 0 124.146 30.867 -6.915 -VBG H16 H H 0 122.090 31.068 -6.100 -VBG H17 H H 0 122.221 32.654 -6.188 -VBG H18 H H 0 124.248 33.344 -4.171 -VBG H19 H H 0 124.504 32.088 -3.225 -VBG H20 H H 0 119.259 30.162 -3.824 -VBG H21 H H 0 120.096 30.104 -2.483 -VBG H22 H H 0 118.881 31.925 -1.626 -VBG H23 H H 0 117.894 30.749 -2.004 -VBG H24 H H 0 115.986 34.174 -4.016 -VBG H25 H H 0 114.865 33.140 -4.422 -VBG H26 H H 0 116.180 33.257 -5.287 -VBG H27 H H 0 119.095 33.860 -3.107 -VBG H28 H H 0 118.285 33.905 -4.460 -VBG H29 H H 0 119.558 32.162 -5.342 -VBG H30 H H 0 120.523 33.316 -4.849 +VBG O1 O1 O O 0 115.937 32.072 -2.544 +VBG O2 O2 O O 0 126.134 29.107 -6.154 +VBG O3 O3 O O 0 124.415 29.019 -4.412 +VBG O4 O4 O O2 0 130.250 35.626 -5.455 +VBG C1 C1 C CR6 0 128.865 33.653 -6.064 +VBG C2 C2 C CR16 0 128.194 33.726 -4.840 +VBG C3 C3 C CR16 0 127.019 33.031 -4.604 +VBG C4 C4 C CR6 0 126.434 32.215 -5.575 +VBG C5 C5 C CR16 0 127.120 32.116 -6.787 +VBG C6 C6 C CT 0 125.118 31.421 -5.331 +VBG F7 F1 F F 0 131.501 38.130 -4.137 +VBG C28 C7 C CR6 0 130.263 38.102 -3.568 +VBG C29 C8 C CR16 0 130.107 38.705 -2.342 +VBG C30 C9 C CR16 0 128.862 38.685 -1.752 +VBG C31 C10 C CR16 0 127.789 38.075 -2.375 +VBG C32 C11 C CR6 0 127.956 37.465 -3.621 +VBG C33 C12 C CSP 0 126.814 36.838 -4.241 +VBG N3 N1 N NSP 0 125.910 36.341 -4.732 +VBG C27 C13 C CR6 0 129.226 37.474 -4.237 +VBG C26 C14 C CH2 0 129.458 36.833 -5.583 +VBG C23 C15 C CT 0 130.188 34.443 -6.292 +VBG C24 C16 C CT 0 131.348 33.586 -5.721 +VBG F3 F2 F F 0 132.530 34.187 -5.867 +VBG F2 F3 F F 0 131.443 32.406 -6.335 +VBG F1 F4 F F 0 131.220 33.330 -4.419 +VBG C25 C17 C CT 0 130.519 34.844 -7.767 +VBG F6 F5 F F 0 130.930 33.812 -8.506 +VBG F5 F6 F F 0 129.480 35.377 -8.411 +VBG F4 F7 F F 0 131.502 35.743 -7.820 +VBG C C18 C CR16 0 128.295 32.813 -7.027 +VBG S S1 S S3 0 125.570 29.671 -4.960 +VBG C17 C19 C CR6 0 126.832 29.671 -3.719 +VBG C22 C20 C CR16 0 128.166 29.604 -4.093 +VBG C21 C21 C CR16 0 129.152 29.600 -3.122 +VBG C20 C22 C CR6 0 128.772 29.655 -1.805 +VBG F F8 F F 0 129.741 29.649 -0.850 +VBG C19 C23 C CR16 0 127.461 29.716 -1.407 +VBG C18 C24 C CR16 0 126.476 29.720 -2.380 +VBG C9 C25 C CH2 0 124.125 31.416 -6.535 +VBG C8 C26 C CH2 0 122.708 31.621 -6.034 +VBG N N2 N NH0 0 122.829 31.578 -4.569 +VBG C7 C27 C CH2 0 124.197 31.999 -4.229 +VBG C10 C28 C C 0 121.905 31.297 -3.615 +VBG O O5 O O 0 122.306 30.744 -2.579 +VBG N1 N3 N NH0 0 120.584 31.626 -3.812 +VBG C14 C29 C CH2 0 119.530 30.795 -3.202 +VBG C13 C30 C CH2 0 118.627 31.652 -2.328 +VBG N2 N4 N NH0 0 118.011 32.742 -3.119 +VBG C15 C31 C C 0 116.649 32.862 -3.152 +VBG C16 C32 C CH3 0 115.940 33.962 -3.918 +VBG C12 C33 C CH2 0 119.061 33.572 -3.756 +VBG C11 C34 C CH2 0 120.007 32.730 -4.600 +VBG H1 H1 H H 0 128.540 34.271 -4.153 +VBG H2 H2 H H 0 126.606 33.127 -3.765 +VBG H3 H3 H H 0 126.772 31.574 -7.473 +VBG H4 H4 H H 0 130.837 39.120 -1.917 +VBG H5 H5 H H 0 128.742 39.092 -0.917 +VBG H6 H6 H H 0 126.944 38.071 -1.958 +VBG H7 H7 H H 0 128.605 36.626 -6.020 +VBG H8 H8 H H 0 129.927 37.470 -6.169 +VBG H9 H9 H H 0 128.707 32.718 -7.868 +VBG H10 H10 H H 0 128.405 29.569 -4.998 +VBG H11 H11 H H 0 130.063 29.559 -3.360 +VBG H12 H12 H H 0 127.236 29.753 -0.492 +VBG H13 H13 H H 0 125.574 29.763 -2.130 +VBG H14 H14 H H 0 124.357 32.138 -7.159 +VBG H15 H15 H H 0 124.187 30.565 -7.020 +VBG H16 H16 H H 0 122.111 30.912 -6.359 +VBG H17 H17 H H 0 122.365 32.489 -6.335 +VBG H18 H18 H H 0 124.251 32.971 -4.208 +VBG H19 H19 H H 0 124.465 31.661 -3.358 +VBG H20 H20 H H 0 119.923 30.089 -2.660 +VBG H21 H21 H H 0 118.999 30.372 -3.901 +VBG H22 H22 H H 0 119.151 32.034 -1.601 +VBG H23 H23 H H 0 117.944 31.086 -1.933 +VBG H24 H24 H H 0 116.566 34.524 -4.386 +VBG H25 H25 H H 0 115.430 34.505 -3.300 +VBG H26 H26 H H 0 115.335 33.563 -4.561 +VBG H27 H27 H H 0 118.667 34.249 -4.322 +VBG H28 H28 H H 0 119.573 34.031 -3.065 +VBG H29 H29 H H 0 119.529 32.373 -5.371 +VBG H30 H30 H H 0 120.716 33.305 -4.926 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VBG O1 O(CN[6]C) +VBG O2 O(SC[6a]C[5]O) +VBG O3 O(SC[6a]C[5]O) +VBG O4 O(CC[6a]CC)(CC[6a]HH) +VBG C1 C[6a](C[6a]C[6a]H)2(CCCO){1|C<3>,2|H<1>} +VBG C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +VBG C3 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>,3|C<4>} +VBG C4 C[6a](C[6a]C[6a]H)2(C[5]C[5]2S){1|C<3>,1|C<4>,1|N<3>,6|H<1>} +VBG C5 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>,3|C<4>} +VBG C6 C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]HH)(SC[6a]OO){3|C<3>,4|H<1>} +VBG F7 F(C[6a]C[6a]2) +VBG C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|C<2>,1|C<3>,1|H<1>} +VBG C29 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +VBG C30 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|F<1>} +VBG C31 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +VBG C32 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN){1|C<3>,1|F<1>,1|H<1>} +VBG C33 C(C[6a]C[6a]2)(N) +VBG N3 N(CC[6a]) +VBG C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(CHHO){1|C<3>,2|H<1>} +VBG C26 C(C[6a]C[6a]2)(OC)(H)2 +VBG C23 C(C[6a]C[6a]2)(CF3)2(OC) +VBG C24 C(CC[6a]CO)(F)3 +VBG F3 F(CCFF) +VBG F2 F(CCFF) +VBG F1 F(CCFF) +VBG C25 C(CC[6a]CO)(F)3 +VBG F6 F(CCFF) +VBG F5 F(CCFF) +VBG F4 F(CCFF) +VBG C C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +VBG S S(C[5]C[6a]C[5]2)(C[6a]C[6a]2)(O)2 +VBG C17 C[6a](C[6a]C[6a]H)2(SC[5]OO){1|C<3>,2|H<1>} +VBG C22 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>} +VBG C21 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +VBG C20 C[6a](C[6a]C[6a]H)2(F){1|C<3>,2|H<1>} +VBG F F(C[6a]C[6a]2) +VBG C19 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +VBG C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>} +VBG C9 C[5](C[5]C[6a]C[5]S)(C[5]N[5]HH)(H)2{2|H<1>,3|C<3>} +VBG C8 C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<3>,1|S<4>,2|H<1>} +VBG N N[5](C[5]C[5]HH)2(CN[6]O){1|C<3>,1|S<4>,2|H<1>} +VBG C7 C[5](C[5]C[6a]C[5]S)(N[5]C[5]C)(H)2{2|C<3>,4|H<1>} +VBG C10 C(N[5]C[5]2)(N[6]C[6]2)(O) +VBG O O(CN[5]N[6]) +VBG N1 N[6](C[6]C[6]HH)2(CN[5]O){1|N<3>,4|H<1>} +VBG C14 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +VBG C13 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +VBG N2 N[6](C[6]C[6]HH)2(CCO){1|N<3>,4|H<1>} +VBG C15 C(N[6]C[6]2)(CH3)(O) +VBG C16 C(CN[6]O)(H)3 +VBG C12 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +VBG C11 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +VBG H1 H(C[6a]C[6a]2) +VBG H2 H(C[6a]C[6a]2) +VBG H3 H(C[6a]C[6a]2) +VBG H4 H(C[6a]C[6a]2) +VBG H5 H(C[6a]C[6a]2) +VBG H6 H(C[6a]C[6a]2) +VBG H7 H(CC[6a]HO) +VBG H8 H(CC[6a]HO) +VBG H9 H(C[6a]C[6a]2) +VBG H10 H(C[6a]C[6a]2) +VBG H11 H(C[6a]C[6a]2) +VBG H12 H(C[6a]C[6a]2) +VBG H13 H(C[6a]C[6a]2) +VBG H14 H(C[5]C[5]2H) +VBG H15 H(C[5]C[5]2H) +VBG H16 H(C[5]C[5]N[5]H) +VBG H17 H(C[5]C[5]N[5]H) +VBG H18 H(C[5]C[5]N[5]H) +VBG H19 H(C[5]C[5]N[5]H) +VBG H20 H(C[6]C[6]N[6]H) +VBG H21 H(C[6]C[6]N[6]H) +VBG H22 H(C[6]C[6]N[6]H) +VBG H23 H(C[6]C[6]N[6]H) +VBG H24 H(CCHH) +VBG H25 H(CCHH) +VBG H26 H(CCHH) +VBG H27 H(C[6]C[6]N[6]H) +VBG H28 H(C[6]C[6]N[6]H) +VBG H29 H(C[6]C[6]N[6]H) +VBG H30 H(C[6]C[6]N[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VBG C25 F5 SINGLE n 1.336 0.0106 1.336 0.0106 -VBG C25 F6 SINGLE n 1.336 0.0106 1.336 0.0106 -VBG C25 F4 SINGLE n 1.336 0.0106 1.336 0.0106 -VBG C23 C25 SINGLE n 1.545 0.0127 1.545 0.0127 -VBG C5 C DOUBLE y 1.385 0.0100 1.385 0.0100 -VBG C1 C SINGLE y 1.391 0.0100 1.391 0.0100 -VBG C4 C5 SINGLE y 1.387 0.0100 1.387 0.0100 -VBG C9 C8 SINGLE n 1.522 0.0200 1.522 0.0200 -VBG C6 C9 SINGLE n 1.539 0.0100 1.539 0.0100 -VBG O2 S DOUBLE n 1.438 0.0100 1.438 0.0100 -VBG C8 N SINGLE n 1.471 0.0104 1.471 0.0104 -VBG F7 C28 SINGLE n 1.354 0.0100 1.354 0.0100 -VBG C1 C23 SINGLE n 1.527 0.0100 1.527 0.0100 -VBG C1 C2 DOUBLE y 1.391 0.0100 1.391 0.0100 -VBG O4 C23 SINGLE n 1.425 0.0200 1.425 0.0200 -VBG C23 C24 SINGLE n 1.545 0.0127 1.545 0.0127 -VBG C4 C6 SINGLE n 1.522 0.0105 1.522 0.0105 -VBG C3 C4 DOUBLE y 1.387 0.0100 1.387 0.0100 -VBG C6 S SINGLE n 1.813 0.0200 1.813 0.0200 -VBG C6 C7 SINGLE n 1.539 0.0136 1.539 0.0136 -VBG O3 S DOUBLE n 1.438 0.0100 1.438 0.0100 -VBG S C17 SINGLE n 1.764 0.0100 1.764 0.0100 -VBG C24 F2 SINGLE n 1.336 0.0106 1.336 0.0106 -VBG O4 C26 SINGLE n 1.428 0.0109 1.428 0.0109 -VBG C27 C26 SINGLE n 1.503 0.0100 1.503 0.0100 -VBG N1 C11 SINGLE n 1.461 0.0100 1.461 0.0100 -VBG C12 C11 SINGLE n 1.515 0.0105 1.515 0.0105 -VBG C24 F3 SINGLE n 1.336 0.0106 1.336 0.0106 -VBG C24 F1 SINGLE n 1.336 0.0106 1.336 0.0106 -VBG N C7 SINGLE n 1.470 0.0106 1.470 0.0106 -VBG N C10 SINGLE n 1.330 0.0189 1.330 0.0189 -VBG C28 C27 DOUBLE y 1.390 0.0100 1.390 0.0100 -VBG C28 C29 SINGLE y 1.371 0.0108 1.371 0.0108 -VBG C2 C3 SINGLE y 1.385 0.0100 1.385 0.0100 -VBG C32 C27 SINGLE y 1.402 0.0148 1.402 0.0148 -VBG C10 N1 SINGLE n 1.341 0.0150 1.341 0.0150 -VBG N1 C14 SINGLE n 1.461 0.0100 1.461 0.0100 +VBG C25 F5 SINGLE n 1.334 0.0117 1.334 0.0117 +VBG C25 F6 SINGLE n 1.334 0.0117 1.334 0.0117 +VBG C25 F4 SINGLE n 1.334 0.0117 1.334 0.0117 +VBG C23 C25 SINGLE n 1.540 0.0149 1.540 0.0149 +VBG C5 C DOUBLE y 1.386 0.0100 1.386 0.0100 +VBG C1 C SINGLE y 1.392 0.0122 1.392 0.0122 +VBG C4 C5 SINGLE y 1.389 0.0116 1.389 0.0116 +VBG C9 C8 SINGLE n 1.517 0.0200 1.517 0.0200 +VBG C6 C9 SINGLE n 1.549 0.0100 1.549 0.0100 +VBG O2 S DOUBLE n 1.435 0.0100 1.435 0.0100 +VBG C8 N SINGLE n 1.469 0.0100 1.469 0.0100 +VBG F7 C28 SINGLE n 1.363 0.0100 1.363 0.0100 +VBG C1 C23 SINGLE n 1.533 0.0118 1.533 0.0118 +VBG C1 C2 DOUBLE y 1.392 0.0122 1.392 0.0122 +VBG O4 C23 SINGLE n 1.441 0.0100 1.441 0.0100 +VBG C23 C24 SINGLE n 1.540 0.0149 1.540 0.0149 +VBG C4 C6 SINGLE n 1.527 0.0129 1.527 0.0129 +VBG C3 C4 DOUBLE y 1.389 0.0116 1.389 0.0116 +VBG C6 S SINGLE n 1.813 0.0200 1.813 0.0200 +VBG C6 C7 SINGLE n 1.539 0.0109 1.539 0.0109 +VBG O3 S DOUBLE n 1.435 0.0100 1.435 0.0100 +VBG S C17 SINGLE n 1.764 0.0100 1.764 0.0100 +VBG C24 F2 SINGLE n 1.334 0.0117 1.334 0.0117 +VBG O4 C26 SINGLE n 1.426 0.0176 1.426 0.0176 +VBG C27 C26 SINGLE n 1.505 0.0101 1.505 0.0101 +VBG N1 C11 SINGLE n 1.462 0.0100 1.462 0.0100 +VBG C12 C11 SINGLE n 1.513 0.0152 1.513 0.0152 +VBG C24 F3 SINGLE n 1.334 0.0117 1.334 0.0117 +VBG C24 F1 SINGLE n 1.334 0.0117 1.334 0.0117 +VBG N C7 SINGLE n 1.468 0.0100 1.468 0.0100 +VBG N C10 SINGLE n 1.340 0.0100 1.340 0.0100 +VBG C28 C27 DOUBLE y 1.385 0.0112 1.385 0.0112 +VBG C28 C29 SINGLE y 1.375 0.0100 1.375 0.0100 +VBG C2 C3 SINGLE y 1.386 0.0100 1.386 0.0100 +VBG C32 C27 SINGLE y 1.408 0.0100 1.408 0.0100 +VBG C10 N1 SINGLE n 1.346 0.0127 1.346 0.0127 +VBG N1 C14 SINGLE n 1.462 0.0100 1.462 0.0100 VBG C17 C22 DOUBLE y 1.385 0.0100 1.385 0.0100 VBG C22 C21 SINGLE y 1.384 0.0100 1.384 0.0100 VBG C17 C18 SINGLE y 1.385 0.0100 1.385 0.0100 -VBG N2 C12 SINGLE n 1.462 0.0100 1.462 0.0100 -VBG C15 C16 SINGLE n 1.499 0.0131 1.499 0.0131 -VBG C10 O DOUBLE n 1.231 0.0162 1.231 0.0162 -VBG C29 C30 DOUBLE y 1.378 0.0121 1.378 0.0121 -VBG C14 C13 SINGLE n 1.515 0.0105 1.515 0.0105 -VBG C32 C33 SINGLE n 1.440 0.0102 1.440 0.0102 -VBG C31 C32 DOUBLE y 1.392 0.0100 1.392 0.0100 -VBG N2 C15 SINGLE n 1.346 0.0100 1.346 0.0100 -VBG C13 N2 SINGLE n 1.462 0.0100 1.462 0.0100 -VBG C21 C20 DOUBLE y 1.369 0.0100 1.369 0.0100 -VBG O1 C15 DOUBLE n 1.226 0.0100 1.226 0.0100 -VBG C33 N3 TRIPLE n 1.149 0.0200 1.149 0.0200 +VBG N2 C12 SINGLE n 1.465 0.0103 1.465 0.0103 +VBG C15 C16 SINGLE n 1.508 0.0100 1.508 0.0100 +VBG C10 O DOUBLE n 1.230 0.0152 1.230 0.0152 +VBG C29 C30 DOUBLE y 1.378 0.0128 1.378 0.0128 +VBG C14 C13 SINGLE n 1.513 0.0152 1.513 0.0152 +VBG C32 C33 SINGLE n 1.442 0.0100 1.442 0.0100 +VBG C31 C32 DOUBLE y 1.396 0.0100 1.396 0.0100 +VBG N2 C15 SINGLE n 1.345 0.0100 1.345 0.0100 +VBG C13 N2 SINGLE n 1.465 0.0103 1.465 0.0103 +VBG C21 C20 DOUBLE y 1.372 0.0100 1.372 0.0100 +VBG O1 C15 DOUBLE n 1.223 0.0100 1.223 0.0100 +VBG C33 N3 TRIPLE n 1.143 0.0104 1.143 0.0104 VBG C19 C18 DOUBLE y 1.384 0.0100 1.384 0.0100 -VBG C30 C31 SINGLE y 1.382 0.0100 1.382 0.0100 -VBG C20 C19 SINGLE y 1.369 0.0100 1.369 0.0100 -VBG C20 F SINGLE n 1.361 0.0100 1.361 0.0100 -VBG C2 H1 SINGLE n 1.082 0.0130 0.942 0.0167 -VBG C3 H2 SINGLE n 1.082 0.0130 0.943 0.0164 -VBG C5 H3 SINGLE n 1.082 0.0130 0.943 0.0164 -VBG C29 H4 SINGLE n 1.082 0.0130 0.940 0.0141 -VBG C30 H5 SINGLE n 1.082 0.0130 0.944 0.0165 -VBG C31 H6 SINGLE n 1.082 0.0130 0.941 0.0168 -VBG C26 H7 SINGLE n 1.089 0.0100 0.980 0.0180 -VBG C26 H8 SINGLE n 1.089 0.0100 0.980 0.0180 -VBG C H9 SINGLE n 1.082 0.0130 0.942 0.0167 -VBG C22 H10 SINGLE n 1.082 0.0130 0.943 0.0126 -VBG C21 H11 SINGLE n 1.082 0.0130 0.940 0.0196 -VBG C19 H12 SINGLE n 1.082 0.0130 0.940 0.0196 -VBG C18 H13 SINGLE n 1.082 0.0130 0.943 0.0126 -VBG C9 H14 SINGLE n 1.089 0.0100 0.981 0.0186 -VBG C9 H15 SINGLE n 1.089 0.0100 0.981 0.0186 -VBG C8 H16 SINGLE n 1.089 0.0100 0.980 0.0159 -VBG C8 H17 SINGLE n 1.089 0.0100 0.980 0.0159 -VBG C7 H18 SINGLE n 1.089 0.0100 0.979 0.0200 -VBG C7 H19 SINGLE n 1.089 0.0100 0.979 0.0200 -VBG C14 H20 SINGLE n 1.089 0.0100 0.978 0.0161 -VBG C14 H21 SINGLE n 1.089 0.0100 0.978 0.0161 -VBG C13 H22 SINGLE n 1.089 0.0100 0.978 0.0161 -VBG C13 H23 SINGLE n 1.089 0.0100 0.978 0.0161 -VBG C16 H24 SINGLE n 1.089 0.0100 0.968 0.0151 -VBG C16 H25 SINGLE n 1.089 0.0100 0.968 0.0151 -VBG C16 H26 SINGLE n 1.089 0.0100 0.968 0.0151 -VBG C12 H27 SINGLE n 1.089 0.0100 0.978 0.0161 -VBG C12 H28 SINGLE n 1.089 0.0100 0.978 0.0161 -VBG C11 H29 SINGLE n 1.089 0.0100 0.978 0.0161 -VBG C11 H30 SINGLE n 1.089 0.0100 0.978 0.0161 +VBG C30 C31 SINGLE y 1.382 0.0121 1.382 0.0121 +VBG C20 C19 SINGLE y 1.372 0.0100 1.372 0.0100 +VBG C20 F SINGLE n 1.361 0.0124 1.361 0.0124 +VBG C2 H1 SINGLE n 1.085 0.0150 0.944 0.0143 +VBG C3 H2 SINGLE n 1.085 0.0150 0.942 0.0158 +VBG C5 H3 SINGLE n 1.085 0.0150 0.942 0.0158 +VBG C29 H4 SINGLE n 1.085 0.0150 0.941 0.0150 +VBG C30 H5 SINGLE n 1.085 0.0150 0.936 0.0100 +VBG C31 H6 SINGLE n 1.085 0.0150 0.943 0.0163 +VBG C26 H7 SINGLE n 1.092 0.0100 0.984 0.0200 +VBG C26 H8 SINGLE n 1.092 0.0100 0.984 0.0200 +VBG C H9 SINGLE n 1.085 0.0150 0.944 0.0143 +VBG C22 H10 SINGLE n 1.085 0.0150 0.937 0.0168 +VBG C21 H11 SINGLE n 1.085 0.0150 0.943 0.0200 +VBG C19 H12 SINGLE n 1.085 0.0150 0.943 0.0200 +VBG C18 H13 SINGLE n 1.085 0.0150 0.937 0.0168 +VBG C9 H14 SINGLE n 1.092 0.0100 0.983 0.0196 +VBG C9 H15 SINGLE n 1.092 0.0100 0.983 0.0196 +VBG C8 H16 SINGLE n 1.092 0.0100 0.983 0.0200 +VBG C8 H17 SINGLE n 1.092 0.0100 0.983 0.0200 +VBG C7 H18 SINGLE n 1.092 0.0100 0.973 0.0131 +VBG C7 H19 SINGLE n 1.092 0.0100 0.973 0.0131 +VBG C14 H20 SINGLE n 1.092 0.0100 0.973 0.0175 +VBG C14 H21 SINGLE n 1.092 0.0100 0.973 0.0175 +VBG C13 H22 SINGLE n 1.092 0.0100 0.973 0.0175 +VBG C13 H23 SINGLE n 1.092 0.0100 0.973 0.0175 +VBG C16 H24 SINGLE n 1.092 0.0100 0.969 0.0158 +VBG C16 H25 SINGLE n 1.092 0.0100 0.969 0.0158 +VBG C16 H26 SINGLE n 1.092 0.0100 0.969 0.0158 +VBG C12 H27 SINGLE n 1.092 0.0100 0.973 0.0175 +VBG C12 H28 SINGLE n 1.092 0.0100 0.973 0.0175 +VBG C11 H29 SINGLE n 1.092 0.0100 0.973 0.0175 +VBG C11 H30 SINGLE n 1.092 0.0100 0.973 0.0175 loop_ _chem_comp_angle.comp_id @@ -206,161 +294,161 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VBG C23 O4 C26 113.350 3.00 -VBG C C1 C23 120.943 1.60 -VBG C C1 C2 118.113 1.50 -VBG C23 C1 C2 120.943 1.60 -VBG C1 C2 C3 120.725 1.50 -VBG C1 C2 H1 119.699 1.50 -VBG C3 C2 H1 119.576 1.50 -VBG C4 C3 C2 120.929 1.50 -VBG C4 C3 H2 119.462 1.50 -VBG C2 C3 H2 119.609 1.50 -VBG C5 C4 C6 120.710 1.79 -VBG C5 C4 C3 118.580 1.50 -VBG C6 C4 C3 120.710 1.79 -VBG C C5 C4 120.929 1.50 -VBG C C5 H3 119.609 1.50 -VBG C4 C5 H3 119.462 1.50 -VBG C9 C6 C4 114.426 2.29 -VBG C9 C6 S 111.120 2.39 -VBG C9 C6 C7 104.443 2.26 -VBG C4 C6 S 109.471 3.00 -VBG C4 C6 C7 114.426 2.29 -VBG S C6 C7 111.120 2.39 -VBG F7 C28 C27 118.935 1.50 -VBG F7 C28 C29 118.088 1.50 -VBG C27 C28 C29 122.977 1.50 -VBG C28 C29 C30 118.266 1.50 -VBG C28 C29 H4 120.741 1.50 -VBG C30 C29 H4 120.984 1.50 -VBG C29 C30 C31 120.456 1.50 -VBG C29 C30 H5 119.661 1.50 -VBG C31 C30 H5 119.883 1.50 -VBG C32 C31 C30 119.883 1.50 -VBG C32 C31 H6 120.124 1.50 -VBG C30 C31 H6 119.992 1.50 -VBG C27 C32 C33 120.235 1.54 -VBG C27 C32 C31 119.757 1.50 -VBG C33 C32 C31 120.007 1.50 -VBG C32 C33 N3 177.968 1.50 -VBG C26 C27 C28 121.277 1.50 -VBG C26 C27 C32 120.054 1.92 -VBG C28 C27 C32 118.669 1.50 -VBG O4 C26 C27 110.270 2.42 -VBG O4 C26 H7 109.923 1.50 -VBG O4 C26 H8 109.923 1.50 -VBG C27 C26 H7 109.800 1.50 -VBG C27 C26 H8 109.800 1.50 -VBG H7 C26 H8 108.275 1.50 -VBG C25 C23 C1 109.671 1.82 -VBG C25 C23 O4 107.426 3.00 -VBG C25 C23 C24 110.452 1.50 -VBG C1 C23 O4 110.009 2.52 -VBG C1 C23 C24 109.671 1.82 -VBG O4 C23 C24 107.426 3.00 -VBG C23 C24 F2 111.924 1.50 -VBG C23 C24 F3 111.924 1.50 -VBG C23 C24 F1 111.924 1.50 -VBG F2 C24 F3 106.879 1.50 -VBG F2 C24 F1 106.879 1.50 -VBG F3 C24 F1 106.879 1.50 -VBG F5 C25 F6 106.879 1.50 -VBG F5 C25 F4 106.879 1.50 -VBG F5 C25 C23 111.924 1.50 -VBG F6 C25 F4 106.879 1.50 -VBG F6 C25 C23 111.924 1.50 -VBG F4 C25 C23 111.924 1.50 -VBG C5 C C1 120.725 1.50 -VBG C5 C H9 119.576 1.50 -VBG C1 C H9 119.699 1.50 -VBG O2 S C6 107.393 1.53 -VBG O2 S O3 118.973 1.50 -VBG O2 S C17 108.501 1.50 -VBG C6 S O3 107.393 1.53 -VBG C6 S C17 105.493 2.50 -VBG O3 S C17 108.501 1.50 -VBG S C17 C22 119.470 1.50 -VBG S C17 C18 119.470 1.50 -VBG C22 C17 C18 121.060 1.50 -VBG C17 C22 C21 119.610 1.50 -VBG C17 C22 H10 120.385 1.50 -VBG C21 C22 H10 120.005 1.50 -VBG C22 C21 C20 118.359 1.50 +VBG C23 O4 C26 113.449 3.00 +VBG C C1 C23 120.906 2.71 +VBG C C1 C2 118.189 1.50 +VBG C23 C1 C2 120.906 2.71 +VBG C1 C2 C3 120.746 1.50 +VBG C1 C2 H1 119.710 1.50 +VBG C3 C2 H1 119.544 1.50 +VBG C4 C3 C2 120.832 1.50 +VBG C4 C3 H2 119.541 1.50 +VBG C2 C3 H2 119.627 1.50 +VBG C5 C4 C6 120.673 2.87 +VBG C5 C4 C3 118.655 1.50 +VBG C6 C4 C3 120.673 2.87 +VBG C C5 C4 120.832 1.50 +VBG C C5 H3 119.627 1.50 +VBG C4 C5 H3 119.541 1.50 +VBG C9 C6 C4 114.514 3.00 +VBG C9 C6 S 111.210 3.00 +VBG C9 C6 C7 104.595 3.00 +VBG C4 C6 S 111.434 3.00 +VBG C4 C6 C7 114.044 2.01 +VBG S C6 C7 111.210 3.00 +VBG F7 C28 C27 119.235 2.30 +VBG F7 C28 C29 117.875 1.50 +VBG C27 C28 C29 122.889 1.50 +VBG C28 C29 C30 118.252 1.50 +VBG C28 C29 H4 120.724 1.50 +VBG C30 C29 H4 121.024 1.50 +VBG C29 C30 C31 120.450 1.50 +VBG C29 C30 H5 119.661 1.50 +VBG C31 C30 H5 119.890 1.50 +VBG C32 C31 C30 119.653 1.50 +VBG C32 C31 H6 120.256 1.50 +VBG C30 C31 H6 120.091 1.50 +VBG C27 C32 C33 120.034 1.81 +VBG C27 C32 C31 120.040 1.50 +VBG C33 C32 C31 119.926 1.68 +VBG C32 C33 N3 180.000 3.00 +VBG C26 C27 C28 121.549 1.50 +VBG C26 C27 C32 119.737 1.50 +VBG C28 C27 C32 118.715 1.53 +VBG O4 C26 C27 110.375 3.00 +VBG O4 C26 H7 109.901 1.50 +VBG O4 C26 H8 109.901 1.50 +VBG C27 C26 H7 109.826 1.50 +VBG C27 C26 H8 109.826 1.50 +VBG H7 C26 H8 108.266 2.50 +VBG C25 C23 C1 109.968 2.90 +VBG C25 C23 O4 107.221 3.00 +VBG C25 C23 C24 110.354 1.67 +VBG C1 C23 O4 110.417 1.50 +VBG C1 C23 C24 109.968 2.90 +VBG O4 C23 C24 107.221 3.00 +VBG C23 C24 F2 111.919 2.41 +VBG C23 C24 F3 111.919 2.41 +VBG C23 C24 F1 111.919 2.41 +VBG F2 C24 F3 106.833 1.50 +VBG F2 C24 F1 106.833 1.50 +VBG F3 C24 F1 106.833 1.50 +VBG F5 C25 F6 106.833 1.50 +VBG F5 C25 F4 106.833 1.50 +VBG F5 C25 C23 111.919 2.41 +VBG F6 C25 F4 106.833 1.50 +VBG F6 C25 C23 111.919 2.41 +VBG F4 C25 C23 111.919 2.41 +VBG C5 C C1 120.746 1.50 +VBG C5 C H9 119.544 1.50 +VBG C1 C H9 119.710 1.50 +VBG O2 S C6 107.537 2.24 +VBG O2 S O3 118.888 1.50 +VBG O2 S C17 108.624 1.50 +VBG C6 S O3 107.537 2.24 +VBG C6 S C17 105.536 3.00 +VBG O3 S C17 108.624 1.50 +VBG S C17 C22 119.374 1.50 +VBG S C17 C18 119.374 1.50 +VBG C22 C17 C18 121.251 1.50 +VBG C17 C22 C21 119.559 1.50 +VBG C17 C22 H10 120.369 1.50 +VBG C21 C22 H10 120.072 1.50 +VBG C22 C21 C20 118.344 1.50 VBG C22 C21 H11 120.857 1.50 -VBG C20 C21 H11 120.784 1.50 -VBG C21 C20 C19 123.001 1.50 -VBG C21 C20 F 118.499 1.50 -VBG C19 C20 F 118.499 1.50 -VBG C18 C19 C20 118.359 1.50 +VBG C20 C21 H11 120.800 1.50 +VBG C21 C20 C19 122.944 1.50 +VBG C21 C20 F 118.528 1.50 +VBG C19 C20 F 118.528 1.50 +VBG C18 C19 C20 118.344 1.50 VBG C18 C19 H12 120.857 1.50 -VBG C20 C19 H12 120.784 1.50 -VBG C17 C18 C19 119.610 1.50 -VBG C17 C18 H13 120.385 1.50 -VBG C19 C18 H13 120.005 1.50 -VBG C8 C9 C6 104.443 2.26 -VBG C8 C9 H14 110.776 1.50 -VBG C8 C9 H15 110.776 1.50 -VBG C6 C9 H14 110.104 1.50 -VBG C6 C9 H15 110.104 1.50 -VBG H14 C9 H15 108.877 1.50 -VBG C9 C8 N 103.334 1.50 -VBG C9 C8 H16 111.137 1.50 -VBG C9 C8 H17 111.137 1.50 -VBG N C8 H16 111.006 1.50 -VBG N C8 H17 111.006 1.50 -VBG H16 C8 H17 108.998 1.50 -VBG C8 N C7 111.453 1.50 -VBG C8 N C10 124.273 2.62 -VBG C7 N C10 124.273 2.62 -VBG C6 C7 N 102.354 1.84 -VBG C6 C7 H18 110.766 1.50 -VBG C6 C7 H19 110.766 1.50 -VBG N C7 H18 111.006 1.50 -VBG N C7 H19 111.006 1.50 -VBG H18 C7 H19 109.055 1.50 -VBG N C10 N1 118.598 3.00 -VBG N C10 O 120.218 1.50 -VBG N1 C10 O 121.184 1.50 -VBG C11 N1 C10 123.386 2.95 -VBG C11 N1 C14 113.228 1.50 -VBG C10 N1 C14 123.386 2.95 -VBG N1 C14 C13 110.222 1.50 -VBG N1 C14 H20 109.531 1.50 -VBG N1 C14 H21 109.531 1.50 -VBG C13 C14 H20 109.532 1.50 -VBG C13 C14 H21 109.532 1.50 -VBG H20 C14 H21 108.187 1.50 -VBG C14 C13 N2 110.526 1.50 -VBG C14 C13 H22 109.532 1.50 -VBG C14 C13 H23 109.532 1.50 -VBG N2 C13 H22 109.471 1.50 -VBG N2 C13 H23 109.471 1.50 -VBG H22 C13 H23 108.187 1.50 -VBG C12 N2 C15 123.517 2.72 -VBG C12 N2 C13 112.966 1.50 -VBG C15 N2 C13 123.517 2.72 -VBG C16 C15 N2 118.222 1.50 -VBG C16 C15 O1 120.838 1.50 -VBG N2 C15 O1 120.940 1.50 -VBG C15 C16 H24 109.694 1.50 -VBG C15 C16 H25 109.694 1.50 -VBG C15 C16 H26 109.694 1.50 -VBG H24 C16 H25 109.352 1.50 -VBG H24 C16 H26 109.352 1.50 -VBG H25 C16 H26 109.352 1.50 -VBG C11 C12 N2 110.526 1.50 -VBG C11 C12 H27 109.532 1.50 -VBG C11 C12 H28 109.532 1.50 -VBG N2 C12 H27 109.471 1.50 -VBG N2 C12 H28 109.471 1.50 -VBG H27 C12 H28 108.187 1.50 -VBG N1 C11 C12 110.222 1.50 -VBG N1 C11 H29 109.531 1.50 -VBG N1 C11 H30 109.531 1.50 -VBG C12 C11 H29 109.532 1.50 -VBG C12 C11 H30 109.532 1.50 -VBG H29 C11 H30 108.187 1.50 +VBG C20 C19 H12 120.800 1.50 +VBG C17 C18 C19 119.559 1.50 +VBG C17 C18 H13 120.369 1.50 +VBG C19 C18 H13 120.072 1.50 +VBG C8 C9 C6 106.831 1.50 +VBG C8 C9 H14 110.795 1.50 +VBG C8 C9 H15 110.795 1.50 +VBG C6 C9 H14 110.048 1.50 +VBG C6 C9 H15 110.048 1.50 +VBG H14 C9 H15 108.849 1.50 +VBG C9 C8 N 103.246 1.50 +VBG C9 C8 H16 111.142 1.50 +VBG C9 C8 H17 111.142 1.50 +VBG N C8 H16 111.011 1.50 +VBG N C8 H17 111.011 1.50 +VBG H16 C8 H17 109.021 1.88 +VBG C8 N C7 111.267 1.50 +VBG C8 N C10 124.366 3.00 +VBG C7 N C10 124.366 3.00 +VBG C6 C7 N 102.532 3.00 +VBG C6 C7 H18 110.798 1.50 +VBG C6 C7 H19 110.798 1.50 +VBG N C7 H18 111.011 1.50 +VBG N C7 H19 111.011 1.50 +VBG H18 C7 H19 109.026 1.64 +VBG N C10 N1 115.317 1.50 +VBG N C10 O 119.934 1.68 +VBG N1 C10 O 124.748 1.50 +VBG C11 N1 C10 123.358 3.00 +VBG C11 N1 C14 113.285 1.60 +VBG C10 N1 C14 123.358 3.00 +VBG N1 C14 C13 110.134 1.50 +VBG N1 C14 H20 109.503 1.50 +VBG N1 C14 H21 109.503 1.50 +VBG C13 C14 H20 109.518 1.50 +VBG C13 C14 H21 109.518 1.50 +VBG H20 C14 H21 108.210 1.50 +VBG C14 C13 N2 110.592 1.50 +VBG C14 C13 H22 109.518 1.50 +VBG C14 C13 H23 109.518 1.50 +VBG N2 C13 H22 109.469 1.50 +VBG N2 C13 H23 109.469 1.50 +VBG H22 C13 H23 108.210 1.50 +VBG C12 N2 C15 123.452 3.00 +VBG C12 N2 C13 113.096 1.50 +VBG C15 N2 C13 123.452 3.00 +VBG C16 C15 N2 118.105 1.50 +VBG C16 C15 O1 120.834 1.50 +VBG N2 C15 O1 121.061 1.50 +VBG C15 C16 H24 109.641 1.50 +VBG C15 C16 H25 109.641 1.50 +VBG C15 C16 H26 109.641 1.50 +VBG H24 C16 H25 109.357 1.50 +VBG H24 C16 H26 109.357 1.50 +VBG H25 C16 H26 109.357 1.50 +VBG C11 C12 N2 110.592 1.50 +VBG C11 C12 H27 109.518 1.50 +VBG C11 C12 H28 109.518 1.50 +VBG N2 C12 H27 109.469 1.50 +VBG N2 C12 H28 109.469 1.50 +VBG H27 C12 H28 108.210 1.50 +VBG N1 C11 C12 110.134 1.50 +VBG N1 C11 H29 109.503 1.50 +VBG N1 C11 H30 109.503 1.50 +VBG C12 C11 H29 109.518 1.50 +VBG C12 C11 H30 109.518 1.50 +VBG H29 C11 H30 108.210 1.50 loop_ _chem_comp_tor.comp_id @@ -372,49 +460,48 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VBG const_67 F7 C28 C29 C30 180.000 10.0 2 -VBG const_44 C26 C27 C28 F7 0.000 10.0 2 -VBG const_57 C28 C29 C30 C31 0.000 10.0 2 -VBG const_53 C29 C30 C31 C32 0.000 10.0 2 -VBG const_50 C30 C31 C32 C33 180.000 10.0 2 -VBG other_tor_1 N3 C33 C32 C27 90.000 10.0 1 -VBG const_48 C26 C27 C32 C33 0.000 10.0 2 -VBG sp2_sp3_50 C28 C27 C26 O4 -90.000 10.0 6 -VBG sp3_sp3_49 C25 C23 C24 F2 180.000 10.0 3 -VBG sp3_sp3_37 O4 C23 C25 F5 180.000 10.0 3 -VBG sp2_sp3_43 C22 C17 S O2 150.000 10.0 6 -VBG const_sp2_sp2_3 S C17 C22 C21 180.000 5.0 2 -VBG const_71 S C17 C18 C19 180.000 10.0 2 -VBG const_sp2_sp2_5 C20 C21 C22 C17 0.000 5.0 2 -VBG const_11 F C20 C21 C22 180.000 10.0 2 -VBG const_14 C18 C19 C20 F 180.000 10.0 2 -VBG const_17 C17 C18 C19 C20 0.000 10.0 2 -VBG sp3_sp3_28 N C8 C9 C6 -60.000 10.0 3 -VBG sp2_sp3_22 C10 N C8 C9 180.000 10.0 6 -VBG sp3_sp3_76 C27 C26 O4 C23 180.000 10.0 3 -VBG sp3_sp3_47 C25 C23 O4 C26 60.000 10.0 3 -VBG sp2_sp3_28 C10 N C7 C6 180.000 10.0 6 -VBG sp2_sp2_3 O C10 N C8 0.000 5.0 2 -VBG sp2_sp2_7 O C10 N1 C11 0.000 5.0 2 -VBG sp2_sp3_58 C10 N1 C14 C13 180.000 10.0 6 -VBG sp2_sp3_4 C10 N1 C11 C12 180.000 10.0 6 -VBG sp3_sp3_10 N2 C13 C14 N1 60.000 10.0 3 -VBG sp2_sp3_16 C15 N2 C13 C14 180.000 10.0 6 -VBG sp2_sp2_9 C16 C15 N2 C12 180.000 5.0 2 -VBG sp2_sp3_10 C15 N2 C12 C11 180.000 10.0 6 -VBG sp2_sp3_64 O1 C15 C16 H24 180.000 10.0 6 -VBG sp2_sp3_32 C C1 C23 C25 -90.000 10.0 6 -VBG const_22 C5 C C1 C23 180.000 10.0 2 -VBG const_63 C23 C1 C2 C3 180.000 10.0 2 -VBG sp3_sp3_1 N1 C11 C12 N2 -60.000 10.0 3 -VBG const_37 C1 C2 C3 C4 0.000 10.0 2 -VBG const_33 C2 C3 C4 C5 0.000 10.0 2 -VBG const_31 C6 C4 C5 C 180.000 10.0 2 -VBG sp2_sp3_38 C5 C4 C6 S -90.000 10.0 6 -VBG const_25 C1 C C5 C4 0.000 10.0 2 -VBG sp3_sp3_59 C9 C6 S O2 -60.000 10.0 3 -VBG sp3_sp3_25 S C6 C9 C8 180.000 10.0 3 -VBG sp3_sp3_73 S C6 C7 N -60.000 10.0 3 +VBG const_0 F7 C28 C29 C30 180.000 0.0 1 +VBG const_1 C26 C27 C28 F7 0.000 0.0 1 +VBG const_2 C28 C29 C30 C31 0.000 0.0 1 +VBG const_3 C29 C30 C31 C32 0.000 0.0 1 +VBG const_4 C30 C31 C32 C33 180.000 0.0 1 +VBG const_5 C26 C27 C32 C33 0.000 0.0 1 +VBG sp2_sp3_1 C28 C27 C26 O4 -90.000 20.0 6 +VBG sp3_sp3_1 C25 C23 C24 F2 180.000 10.0 3 +VBG sp3_sp3_2 O4 C23 C25 F5 180.000 10.0 3 +VBG sp2_sp3_2 C22 C17 S O2 150.000 20.0 6 +VBG const_6 S C17 C22 C21 180.000 0.0 1 +VBG const_7 S C17 C18 C19 180.000 0.0 1 +VBG const_8 C20 C21 C22 C17 0.000 0.0 1 +VBG const_9 F C20 C21 C22 180.000 0.0 1 +VBG const_10 C18 C19 C20 F 180.000 0.0 1 +VBG const_11 C17 C18 C19 C20 0.000 0.0 1 +VBG sp3_sp3_3 N C8 C9 C6 -60.000 10.0 3 +VBG sp2_sp3_3 C10 N C8 C9 180.000 20.0 6 +VBG sp3_sp3_4 C27 C26 O4 C23 180.000 10.0 3 +VBG sp3_sp3_5 C25 C23 O4 C26 60.000 10.0 3 +VBG sp2_sp3_4 C10 N C7 C6 180.000 20.0 6 +VBG sp2_sp2_1 O C10 N C8 0.000 5.0 2 +VBG sp2_sp2_2 O C10 N1 C11 0.000 5.0 2 +VBG sp2_sp3_5 C10 N1 C14 C13 180.000 20.0 6 +VBG sp2_sp3_6 C10 N1 C11 C12 180.000 20.0 6 +VBG sp3_sp3_6 N2 C13 C14 N1 60.000 10.0 3 +VBG sp2_sp3_7 C15 N2 C13 C14 180.000 20.0 6 +VBG sp2_sp2_3 C16 C15 N2 C12 180.000 5.0 2 +VBG sp2_sp3_8 C15 N2 C12 C11 180.000 20.0 6 +VBG sp2_sp3_9 O1 C15 C16 H24 180.000 20.0 6 +VBG sp2_sp3_10 C C1 C23 C25 -90.000 20.0 6 +VBG const_12 C5 C C1 C23 180.000 0.0 1 +VBG const_13 C23 C1 C2 C3 180.000 0.0 1 +VBG sp3_sp3_7 N1 C11 C12 N2 -60.000 10.0 3 +VBG const_14 C1 C2 C3 C4 0.000 0.0 1 +VBG const_15 C2 C3 C4 C5 0.000 0.0 1 +VBG const_16 C6 C4 C5 C 180.000 0.0 1 +VBG sp2_sp3_11 C5 C4 C6 S -90.000 20.0 6 +VBG const_17 C1 C C5 C4 0.000 0.0 1 +VBG sp3_sp3_8 C9 C6 S O2 -60.000 10.0 3 +VBG sp3_sp3_9 S C6 C9 C8 180.000 10.0 3 +VBG sp3_sp3_10 S C6 C7 N -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -424,11 +511,11 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -VBG chir_1 C6 S C7 C4 negative +VBG chir_1 C6 S C7 C4 negative VBG chir_2 C23 O4 C25 C24 both -VBG chir_3 C24 F2 F3 F1 both -VBG chir_4 C25 F5 F6 F4 both -VBG chir_5 S O2 O3 C6 both +VBG chir_3 C24 F2 F3 F1 both +VBG chir_4 C25 F5 F6 F4 both +VBG chir_5 S O2 O3 C6 both loop_ _chem_comp_plane_atom.comp_id @@ -443,54 +530,89 @@ VBG plan-1 C30 0.020 VBG plan-1 C31 0.020 VBG plan-1 C32 0.020 VBG plan-1 C33 0.020 -VBG plan-1 F7 0.020 -VBG plan-1 H4 0.020 -VBG plan-1 H5 0.020 -VBG plan-1 H6 0.020 -VBG plan-2 C 0.020 -VBG plan-2 C1 0.020 -VBG plan-2 C2 0.020 +VBG plan-1 F7 0.020 +VBG plan-1 H4 0.020 +VBG plan-1 H5 0.020 +VBG plan-1 H6 0.020 +VBG plan-2 C 0.020 +VBG plan-2 C1 0.020 +VBG plan-2 C2 0.020 VBG plan-2 C23 0.020 -VBG plan-2 C3 0.020 -VBG plan-2 C4 0.020 -VBG plan-2 C5 0.020 -VBG plan-2 C6 0.020 -VBG plan-2 H1 0.020 -VBG plan-2 H2 0.020 -VBG plan-2 H3 0.020 -VBG plan-2 H9 0.020 +VBG plan-2 C3 0.020 +VBG plan-2 C4 0.020 +VBG plan-2 C5 0.020 +VBG plan-2 C6 0.020 +VBG plan-2 H1 0.020 +VBG plan-2 H2 0.020 +VBG plan-2 H3 0.020 +VBG plan-2 H9 0.020 VBG plan-3 C17 0.020 VBG plan-3 C18 0.020 VBG plan-3 C19 0.020 VBG plan-3 C20 0.020 VBG plan-3 C21 0.020 VBG plan-3 C22 0.020 -VBG plan-3 F 0.020 +VBG plan-3 F 0.020 VBG plan-3 H10 0.020 VBG plan-3 H11 0.020 VBG plan-3 H12 0.020 VBG plan-3 H13 0.020 -VBG plan-3 S 0.020 +VBG plan-3 S 0.020 VBG plan-4 C10 0.020 -VBG plan-4 C7 0.020 -VBG plan-4 C8 0.020 -VBG plan-4 N 0.020 +VBG plan-4 C7 0.020 +VBG plan-4 C8 0.020 +VBG plan-4 N 0.020 VBG plan-5 C10 0.020 -VBG plan-5 N 0.020 -VBG plan-5 N1 0.020 -VBG plan-5 O 0.020 +VBG plan-5 N 0.020 +VBG plan-5 N1 0.020 +VBG plan-5 O 0.020 VBG plan-6 C10 0.020 VBG plan-6 C11 0.020 VBG plan-6 C14 0.020 -VBG plan-6 N1 0.020 +VBG plan-6 N1 0.020 VBG plan-7 C12 0.020 VBG plan-7 C13 0.020 VBG plan-7 C15 0.020 -VBG plan-7 N2 0.020 +VBG plan-7 N2 0.020 VBG plan-8 C15 0.020 VBG plan-8 C16 0.020 -VBG plan-8 N2 0.020 -VBG plan-8 O1 0.020 +VBG plan-8 N2 0.020 +VBG plan-8 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VBG ring-1 C28 YES +VBG ring-1 C29 YES +VBG ring-1 C30 YES +VBG ring-1 C31 YES +VBG ring-1 C32 YES +VBG ring-1 C27 YES +VBG ring-2 C1 YES +VBG ring-2 C2 YES +VBG ring-2 C3 YES +VBG ring-2 C4 YES +VBG ring-2 C5 YES +VBG ring-2 C YES +VBG ring-3 C17 YES +VBG ring-3 C22 YES +VBG ring-3 C21 YES +VBG ring-3 C20 YES +VBG ring-3 C19 YES +VBG ring-3 C18 YES +VBG ring-4 C6 NO +VBG ring-4 C9 NO +VBG ring-4 C8 NO +VBG ring-4 N NO +VBG ring-4 C7 NO +VBG ring-5 N1 NO +VBG ring-5 C14 NO +VBG ring-5 C13 NO +VBG ring-5 N2 NO +VBG ring-5 C12 NO +VBG ring-5 C11 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -498,20 +620,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -VBG SMILES ACDLabs 12.01 O=C(N5CCN(C(N4CCC(c2ccc(C(OCc1c(F)cccc1C#N)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c3ccc(cc3)F)C4)=O)CC5)C -VBG InChI InChI 1.03 InChI=1S/C34H30F8N4O5S/c1-22(47)44-15-17-45(18-16-44)30(48)46-14-13-31(21-46,52(49,50)27-11-9-26(35)10-12-27)24-5-7-25(8-6-24)32(33(37,38)39,34(40,41)42)51-20-28-23(19-43)3-2-4-29(28)36/h2-12H,13-18,20-21H2,1H3/t31-/m0/s1 -VBG InChIKey InChI 1.03 QJQIXZIPDHUXKU-HKBQPEDESA-N -VBG SMILES_CANONICAL CACTVS 3.385 CC(=O)N1CCN(CC1)C(=O)N2CC[C@](C2)(c3ccc(cc3)C(OCc4c(F)cccc4C#N)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5 -VBG SMILES CACTVS 3.385 CC(=O)N1CCN(CC1)C(=O)N2CC[C](C2)(c3ccc(cc3)C(OCc4c(F)cccc4C#N)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5 -VBG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC(=O)N1CCN(CC1)C(=O)N2CC[C@](C2)(c3ccc(cc3)C(C(F)(F)F)(C(F)(F)F)OCc4c(cccc4F)C#N)S(=O)(=O)c5ccc(cc5)F -VBG SMILES "OpenEye OEToolkits" 2.0.7 CC(=O)N1CCN(CC1)C(=O)N2CCC(C2)(c3ccc(cc3)C(C(F)(F)F)(C(F)(F)F)OCc4c(cccc4F)C#N)S(=O)(=O)c5ccc(cc5)F +VBG SMILES ACDLabs 12.01 "O=C(N5CCN(C(N4CCC(c2ccc(C(OCc1c(F)cccc1C#N)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c3ccc(cc3)F)C4)=O)CC5)C" +VBG InChI InChI 1.03 "InChI=1S/C34H30F8N4O5S/c1-22(47)44-15-17-45(18-16-44)30(48)46-14-13-31(21-46,52(49,50)27-11-9-26(35)10-12-27)24-5-7-25(8-6-24)32(33(37,38)39,34(40,41)42)51-20-28-23(19-43)3-2-4-29(28)36/h2-12H,13-18,20-21H2,1H3/t31-/m0/s1" +VBG InChIKey InChI 1.03 QJQIXZIPDHUXKU-HKBQPEDESA-N +VBG SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1CCN(CC1)C(=O)N2CC[C@](C2)(c3ccc(cc3)C(OCc4c(F)cccc4C#N)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5" +VBG SMILES CACTVS 3.385 "CC(=O)N1CCN(CC1)C(=O)N2CC[C](C2)(c3ccc(cc3)C(OCc4c(F)cccc4C#N)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5" +VBG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCN(CC1)C(=O)N2CC[C@](C2)(c3ccc(cc3)C(C(F)(F)F)(C(F)(F)F)OCc4c(cccc4F)C#N)S(=O)(=O)c5ccc(cc5)F" +VBG SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCN(CC1)C(=O)N2CCC(C2)(c3ccc(cc3)C(C(F)(F)F)(C(F)(F)F)OCc4c(cccc4F)C#N)S(=O)(=O)c5ccc(cc5)F" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VBG acedrg 243 "dictionary generator" -VBG acedrg_database 11 "data source" -VBG rdkit 2017.03.2 "Chemoinformatics tool" -VBG refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VBG acedrg 326 "dictionary generator" +VBG acedrg_database 12 "data source" +VBG rdkit 2023.03.3 "Chemoinformatics tool" +VBG servalcat 0.4.120 'optimization tool' diff --git a/v/VBM.cif b/v/VBM.cif index 8defbe1d3..3b3c6fa19 100644 --- a/v/VBM.cif +++ b/v/VBM.cif @@ -13,128 +13,185 @@ data_comp_VBM loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VBM C15 C CR16 0 -7.333 35.410 -5.631 -VBM C12 C CR16 0 -8.413 35.343 -6.493 -VBM C13 C CR6 0 -8.216 35.498 -7.858 -VBM C19 C CSP 0 -9.336 35.430 -8.762 -VBM N20 N NSP 0 -10.219 35.340 -9.492 -VBM C14 C CR16 0 -6.936 35.719 -8.351 -VBM C18 C CR16 0 -5.866 35.784 -7.477 -VBM C11 C CR6 0 -6.048 35.629 -6.110 -VBM C9 C CH1 0 -4.857 35.704 -5.157 -VBM C8 C CR6 0 -4.744 34.447 -4.301 -VBM C10 C CR6 0 -5.066 34.478 -2.919 -VBM C17 C CH3 0 -4.771 33.346 -1.983 -VBM C16 C CSP 0 -4.268 33.269 -4.941 -VBM N35 N NSP 0 -3.898 32.337 -5.501 -VBM N3 N NT 0 -4.945 36.895 -4.289 -VBM N6 N NT1 0 -5.442 38.097 -4.835 -VBM C5 C CR5 0 -6.167 38.728 -3.845 -VBM N7 N N 0 -6.797 39.950 -4.001 -VBM C31 C C 0 -6.791 40.673 -5.157 -VBM O32 O O 0 -6.159 40.450 -6.180 -VBM O33 O O2 0 -7.617 41.730 -5.049 -VBM C34 C CH3 0 -7.023 43.046 -5.167 -VBM N2 N NRD5 0 -6.191 37.998 -2.725 -VBM C1 C CR56 0 -5.609 36.830 -3.092 -VBM N4 N NR6 0 -5.724 35.626 -2.389 -VBM C21 C CR6 0 -6.535 35.548 -1.187 -VBM C26 C CR16 0 -7.729 34.846 -1.204 -VBM C22 C CR16 0 -6.111 36.168 -0.023 -VBM C23 C CR16 0 -6.886 36.091 1.127 -VBM C24 C CR16 0 -8.085 35.394 1.124 -VBM C25 C CR6 0 -8.498 34.767 -0.048 -VBM C27 C CT 0 -9.790 34.012 -0.079 -VBM F29 F F 0 -10.803 34.753 -0.517 -VBM F30 F F 0 -9.754 32.944 -0.871 -VBM F28 F F 0 -10.166 33.554 1.113 -VBM H15 H H 0 -7.473 35.304 -4.707 -VBM H12 H H 0 -9.277 35.193 -6.150 -VBM H14 H H 0 -6.793 35.826 -9.275 -VBM H18 H H 0 -5.001 35.934 -7.816 -VBM H9 H H 0 -4.033 35.768 -5.695 -VBM H171 H H 0 -4.434 33.697 -1.144 -VBM H172 H H 0 -4.105 32.759 -2.367 -VBM H173 H H 0 -5.583 32.844 -1.817 -VBM H6 H H 0 -4.808 38.544 -5.361 -VBM H341 H H 0 -6.610 43.137 -6.040 -VBM H342 H H 0 -6.350 43.161 -4.476 -VBM H343 H H 0 -7.712 43.721 -5.062 -VBM H26 H H 0 -8.017 34.423 -1.998 -VBM H22 H H 0 -5.298 36.645 -0.014 -VBM H23 H H 0 -6.593 36.517 1.915 -VBM H24 H H 0 -8.604 35.348 1.912 +VBM C15 C15 C CR16 0 -7.468 35.151 -5.726 +VBM C12 C12 C CR16 0 -8.492 34.917 -6.620 +VBM C13 C13 C CR6 0 -8.241 34.980 -7.980 +VBM C19 C19 C CSP 0 -9.304 34.738 -8.921 +VBM N20 N20 N NSP 0 -10.149 34.546 -9.667 +VBM C14 C14 C CR16 0 -6.966 35.277 -8.433 +VBM C18 C18 C CR16 0 -5.954 35.507 -7.523 +VBM C11 C11 C CR6 0 -6.188 35.446 -6.161 +VBM C9 C9 C CH1 0 -5.064 35.705 -5.156 +VBM C8 C8 C CR6 0 -4.823 34.517 -4.237 +VBM C10 C10 C CR6 0 -5.087 34.515 -2.901 +VBM C17 C17 C CH3 0 -4.703 33.309 -2.066 +VBM C16 C16 C CSP 0 -4.267 33.373 -4.889 +VBM N35 N35 N NSP 0 -3.820 32.459 -5.411 +VBM N3 N3 N NH0 0 -5.372 36.885 -4.333 +VBM N6 N6 N NH1 0 -5.428 38.191 -4.750 +VBM C5 C5 C CR5 0 -5.818 38.928 -3.696 +VBM N7 N7 N N20 0 -6.035 40.235 -3.764 +VBM C31 C31 C C 0 -5.967 41.053 -4.880 +VBM O32 O32 O O 0 -5.644 40.681 -5.993 +VBM O33 O33 O O 0 -6.338 42.288 -4.491 +VBM C34 C34 C CH3 0 -6.392 43.327 -5.495 +VBM N2 N2 N N20 0 -5.948 38.119 -2.637 +VBM C1 C1 C CR56 0 -5.690 36.840 -3.017 +VBM N4 N4 N NH0 0 -5.718 35.644 -2.269 +VBM C21 C21 C CR6 0 -6.610 35.568 -1.112 +VBM C26 C26 C CR16 0 -7.577 34.568 -1.018 +VBM C22 C22 C CR16 0 -6.415 36.412 -0.030 +VBM C23 C23 C CR16 0 -7.238 36.324 1.088 +VBM C24 C24 C CR16 0 -8.227 35.367 1.159 +VBM C25 C25 C CR6 0 -8.394 34.489 0.100 +VBM C27 C27 C CT 0 -9.470 33.454 0.172 +VBM F29 F29 F F 0 -10.670 33.952 -0.065 +VBM F30 F30 F F 0 -9.333 32.442 -0.672 +VBM F28 F28 F F 0 -9.558 32.866 1.354 +VBM H15 H15 H H 0 -7.643 35.106 -4.797 +VBM H12 H12 H H 0 -9.357 34.715 -6.302 +VBM H14 H14 H H 0 -6.786 35.322 -9.357 +VBM H18 H18 H H 0 -5.085 35.710 -7.837 +VBM H9 H9 H H 0 -4.224 35.876 -5.647 +VBM H171 H171 H H 0 -4.776 33.520 -1.122 +VBM H172 H172 H H 0 -3.783 33.059 -2.250 +VBM H173 H173 H H 0 -5.290 32.565 -2.278 +VBM H6 H6 H H 0 -5.240 38.494 -5.553 +VBM H341 H341 H H 0 -5.513 43.443 -5.889 +VBM H342 H342 H H 0 -6.674 44.160 -5.082 +VBM H343 H343 H H 0 -7.028 43.077 -6.185 +VBM H26 H26 H H 0 -7.715 33.976 -1.746 +VBM H22 H22 H H 0 -5.748 37.076 -0.071 +VBM H23 H23 H H 0 -7.113 36.924 1.806 +VBM H24 H24 H H 0 -8.777 35.310 1.925 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VBM C15 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<2>,1|N<3>,2|C<3>,2|H<1>} +VBM C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +VBM C13 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +VBM C19 C(C[6a]C[6a]2)(N) +VBM N20 N(CC[6a]) +VBM C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +VBM C18 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(H){1|C<2>,1|N<3>,2|C<3>,2|H<1>} +VBM C11 C[6a](C[6]N[5,6]C[6]H)(C[6a]C[6a]H)2{1|C<2>,1|N<3>,2|H<1>,3|C<3>} +VBM C9 C[6](N[5,6]C[5,6]N[5])(C[6a]C[6a]2)(C[6]C[6]C)(H){1|C<4>,1|N<2>,1|N<3>,3|C<3>,3|H<1>} +VBM C8 C[6](C[6]N[5,6]C[6a]H)(C[6]N[6]C)(CN){1|N<3>,4|C<3>} +VBM C10 C[6](N[6]C[5,6]C[6a])(C[6]C[6]C)(CH3){1|H<1>,1|N<2>,1|N<3>,3|C<3>} +VBM C17 C(C[6]C[6]N[6])(H)3 +VBM C16 C(C[6]C[6]2)(N) +VBM N35 N(CC[6]) +VBM N3 N[5,6](C[6]C[6a]C[6]H)(C[5,6]N[5]N[6])(N[5]C[5]H){1|C<2>,1|N<2>,4|C<3>} +VBM N6 N[5](N[5,6]C[5,6]C[6])(C[5]N[5]N)(H){1|H<1>,1|N<3>,2|C<3>} +VBM C5 C[5](N[5]N[5,6]H)(N[5]C[5,6])(NC){1|C<4>,1|N<3>} +VBM N7 N(C[5]N[5]2)(COO) +VBM C31 C(NC[5])(OC)(O) +VBM O32 O(CNO) +VBM O33 O(CH3)(CNO) +VBM C34 C(OC)(H)3 +VBM N2 N[5](C[5,6]N[5,6]N[6])(C[5]N[5]N){1|C<4>,1|H<1>,2|C<3>} +VBM C1 C[5,6](N[5,6]C[6]N[5])(N[6]C[6a]C[6])(N[5]C[5]){1|C<4>,1|N<2>,2|H<1>,4|C<3>} +VBM N4 N[6](C[5,6]N[5,6]N[5])(C[6a]C[6a]2)(C[6]C[6]C){1|C<2>,1|C<4>,1|N<3>,2|H<1>,3|C<3>} +VBM C21 C[6a](N[6]C[5,6]C[6])(C[6a]C[6a]H)2{1|H<1>,1|N<2>,1|N<3>,2|C<3>,2|C<4>} +VBM C26 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +VBM C22 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +VBM C23 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<3>} +VBM C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +VBM C25 C[6a](C[6a]C[6a]H)2(CF3){1|C<3>,1|H<1>,1|N<3>} +VBM C27 C(C[6a]C[6a]2)(F)3 +VBM F29 F(CC[6a]FF) +VBM F30 F(CC[6a]FF) +VBM F28 F(CC[6a]FF) +VBM H15 H(C[6a]C[6a]2) +VBM H12 H(C[6a]C[6a]2) +VBM H14 H(C[6a]C[6a]2) +VBM H18 H(C[6a]C[6a]2) +VBM H9 H(C[6]N[5,6]C[6a]C[6]) +VBM H171 H(CC[6]HH) +VBM H172 H(CC[6]HH) +VBM H173 H(CC[6]HH) +VBM H6 H(N[5]N[5,6]C[5]) +VBM H341 H(CHHO) +VBM H342 H(CHHO) +VBM H343 H(CHHO) +VBM H26 H(C[6a]C[6a]2) +VBM H22 H(C[6a]C[6a]2) +VBM H23 H(C[6a]C[6a]2) +VBM H24 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VBM C15 C12 DOUBLE y 1.380 0.0100 1.380 0.0100 -VBM C15 C11 SINGLE y 1.383 0.0100 1.383 0.0100 -VBM C12 C13 SINGLE y 1.386 0.0100 1.386 0.0100 -VBM C13 C19 SINGLE n 1.441 0.0112 1.441 0.0112 -VBM C13 C14 DOUBLE y 1.386 0.0100 1.386 0.0100 -VBM C19 N20 TRIPLE n 1.149 0.0200 1.149 0.0200 -VBM C14 C18 SINGLE y 1.380 0.0100 1.380 0.0100 -VBM C18 C11 DOUBLE y 1.383 0.0100 1.383 0.0100 -VBM C11 C9 SINGLE n 1.524 0.0100 1.524 0.0100 -VBM C9 C8 SINGLE n 1.521 0.0100 1.521 0.0100 -VBM C9 N3 SINGLE n 1.473 0.0100 1.473 0.0100 -VBM C8 C10 DOUBLE n 1.382 0.0200 1.382 0.0200 -VBM C8 C16 SINGLE n 1.421 0.0100 1.421 0.0100 -VBM C10 C17 SINGLE n 1.493 0.0100 1.493 0.0100 -VBM C10 N4 SINGLE n 1.391 0.0200 1.391 0.0200 -VBM C16 N35 TRIPLE n 1.149 0.0200 1.149 0.0200 -VBM N3 N6 SINGLE n 1.412 0.0200 1.412 0.0200 -VBM N3 C1 SINGLE n 1.393 0.0195 1.393 0.0195 -VBM N6 C5 SINGLE n 1.358 0.0200 1.358 0.0200 -VBM C5 N7 DOUBLE n 1.374 0.0200 1.374 0.0200 -VBM C5 N2 SINGLE n 1.321 0.0200 1.321 0.0200 -VBM N7 C31 SINGLE n 1.361 0.0100 1.361 0.0100 -VBM C31 O32 DOUBLE n 1.222 0.0120 1.222 0.0120 -VBM C31 O33 SINGLE n 1.345 0.0102 1.345 0.0102 -VBM O33 C34 SINGLE n 1.447 0.0130 1.447 0.0130 -VBM N2 C1 DOUBLE n 1.361 0.0200 1.361 0.0200 -VBM C1 N4 SINGLE n 1.387 0.0178 1.387 0.0178 -VBM N4 C21 SINGLE n 1.449 0.0100 1.449 0.0100 -VBM C21 C26 DOUBLE y 1.382 0.0100 1.382 0.0100 -VBM C21 C22 SINGLE y 1.382 0.0100 1.382 0.0100 -VBM C26 C25 SINGLE y 1.385 0.0100 1.385 0.0100 -VBM C22 C23 DOUBLE y 1.385 0.0100 1.385 0.0100 -VBM C23 C24 SINGLE y 1.380 0.0131 1.380 0.0131 -VBM C24 C25 DOUBLE y 1.386 0.0100 1.386 0.0100 -VBM C25 C27 SINGLE n 1.491 0.0100 1.491 0.0100 -VBM C27 F29 SINGLE n 1.329 0.0183 1.329 0.0183 -VBM C27 F30 SINGLE n 1.329 0.0183 1.329 0.0183 -VBM C27 F28 SINGLE n 1.329 0.0183 1.329 0.0183 -VBM C15 H15 SINGLE n 1.082 0.0130 0.941 0.0171 -VBM C12 H12 SINGLE n 1.082 0.0130 0.941 0.0168 -VBM C14 H14 SINGLE n 1.082 0.0130 0.941 0.0168 -VBM C18 H18 SINGLE n 1.082 0.0130 0.941 0.0171 -VBM C9 H9 SINGLE n 1.089 0.0100 0.986 0.0143 -VBM C17 H171 SINGLE n 1.089 0.0100 0.969 0.0150 -VBM C17 H172 SINGLE n 1.089 0.0100 0.969 0.0150 -VBM C17 H173 SINGLE n 1.089 0.0100 0.969 0.0150 -VBM N6 H6 SINGLE n 1.016 0.0100 0.937 0.0200 -VBM C34 H341 SINGLE n 1.089 0.0100 0.970 0.0175 -VBM C34 H342 SINGLE n 1.089 0.0100 0.970 0.0175 -VBM C34 H343 SINGLE n 1.089 0.0100 0.970 0.0175 -VBM C26 H26 SINGLE n 1.082 0.0130 0.944 0.0100 -VBM C22 H22 SINGLE n 1.082 0.0130 0.943 0.0125 -VBM C23 H23 SINGLE n 1.082 0.0130 0.943 0.0185 -VBM C24 H24 SINGLE n 1.082 0.0130 0.944 0.0174 +VBM C15 C12 DOUBLE y 1.380 0.0100 1.380 0.0100 +VBM C15 C11 SINGLE y 1.382 0.0100 1.382 0.0100 +VBM C12 C13 SINGLE y 1.386 0.0113 1.386 0.0113 +VBM C13 C19 SINGLE n 1.440 0.0107 1.440 0.0107 +VBM C13 C14 DOUBLE y 1.386 0.0113 1.386 0.0113 +VBM C19 N20 TRIPLE n 1.143 0.0104 1.143 0.0104 +VBM C14 C18 SINGLE y 1.380 0.0100 1.380 0.0100 +VBM C18 C11 DOUBLE y 1.382 0.0100 1.382 0.0100 +VBM C11 C9 SINGLE n 1.526 0.0100 1.526 0.0100 +VBM C9 C8 SINGLE n 1.517 0.0100 1.517 0.0100 +VBM C9 N3 SINGLE n 1.475 0.0181 1.475 0.0181 +VBM C8 C10 DOUBLE n 1.348 0.0100 1.348 0.0100 +VBM C8 C16 SINGLE n 1.426 0.0100 1.426 0.0100 +VBM C10 C17 SINGLE n 1.500 0.0140 1.500 0.0140 +VBM C10 N4 SINGLE n 1.367 0.0200 1.367 0.0200 +VBM C16 N35 TRIPLE n 1.144 0.0144 1.144 0.0144 +VBM N3 N6 SINGLE n 1.376 0.0200 1.376 0.0200 +VBM N3 C1 SINGLE n 1.363 0.0200 1.363 0.0200 +VBM N6 C5 SINGLE n 1.340 0.0125 1.340 0.0125 +VBM C5 N7 DOUBLE n 1.314 0.0166 1.314 0.0166 +VBM C5 N2 SINGLE n 1.334 0.0200 1.334 0.0200 +VBM N7 C31 SINGLE n 1.373 0.0190 1.373 0.0190 +VBM C31 O32 DOUBLE n 1.213 0.0124 1.213 0.0124 +VBM C31 O33 SINGLE n 1.343 0.0100 1.343 0.0100 +VBM O33 C34 SINGLE n 1.443 0.0100 1.443 0.0100 +VBM N2 C1 DOUBLE n 1.353 0.0200 1.353 0.0200 +VBM C1 N4 SINGLE n 1.383 0.0198 1.383 0.0198 +VBM N4 C21 SINGLE n 1.443 0.0137 1.443 0.0137 +VBM C21 C26 DOUBLE y 1.390 0.0117 1.390 0.0117 +VBM C21 C22 SINGLE y 1.383 0.0104 1.383 0.0104 +VBM C26 C25 SINGLE y 1.385 0.0100 1.385 0.0100 +VBM C22 C23 DOUBLE y 1.391 0.0100 1.391 0.0100 +VBM C23 C24 SINGLE y 1.379 0.0116 1.379 0.0116 +VBM C24 C25 DOUBLE y 1.386 0.0100 1.386 0.0100 +VBM C25 C27 SINGLE n 1.488 0.0103 1.488 0.0103 +VBM C27 F29 SINGLE n 1.323 0.0200 1.323 0.0200 +VBM C27 F30 SINGLE n 1.323 0.0200 1.323 0.0200 +VBM C27 F28 SINGLE n 1.323 0.0200 1.323 0.0200 +VBM C15 H15 SINGLE n 1.085 0.0150 0.946 0.0100 +VBM C12 H12 SINGLE n 1.085 0.0150 0.943 0.0163 +VBM C14 H14 SINGLE n 1.085 0.0150 0.943 0.0163 +VBM C18 H18 SINGLE n 1.085 0.0150 0.946 0.0100 +VBM C9 H9 SINGLE n 1.092 0.0100 0.987 0.0150 +VBM C17 H171 SINGLE n 1.092 0.0100 0.971 0.0157 +VBM C17 H172 SINGLE n 1.092 0.0100 0.971 0.0157 +VBM C17 H173 SINGLE n 1.092 0.0100 0.971 0.0157 +VBM N6 H6 SINGLE n 1.013 0.0120 0.878 0.0200 +VBM C34 H341 SINGLE n 1.092 0.0100 0.971 0.0163 +VBM C34 H342 SINGLE n 1.092 0.0100 0.971 0.0163 +VBM C34 H343 SINGLE n 1.092 0.0100 0.971 0.0163 +VBM C26 H26 SINGLE n 1.085 0.0150 0.948 0.0100 +VBM C22 H22 SINGLE n 1.085 0.0150 0.942 0.0127 +VBM C23 H23 SINGLE n 1.085 0.0150 0.943 0.0184 +VBM C24 H24 SINGLE n 1.085 0.0150 0.944 0.0143 loop_ _chem_comp_angle.comp_id @@ -143,95 +200,95 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VBM C12 C15 C11 120.816 1.50 -VBM C12 C15 H15 119.599 1.50 -VBM C11 C15 H15 119.586 1.50 -VBM C15 C12 C13 119.739 1.50 -VBM C15 C12 H12 119.816 1.50 -VBM C13 C12 H12 120.446 1.50 -VBM C12 C13 C19 119.955 1.50 -VBM C12 C13 C14 120.089 1.50 -VBM C19 C13 C14 119.955 1.50 -VBM C13 C19 N20 177.968 1.50 -VBM C13 C14 C18 119.739 1.50 -VBM C13 C14 H14 120.446 1.50 -VBM C18 C14 H14 119.816 1.50 -VBM C14 C18 C11 120.816 1.50 -VBM C14 C18 H18 119.599 1.50 -VBM C11 C18 H18 119.586 1.50 -VBM C15 C11 C18 118.802 1.50 -VBM C15 C11 C9 120.599 1.50 -VBM C18 C11 C9 120.599 1.50 -VBM C11 C9 C8 111.480 1.50 -VBM C11 C9 N3 109.420 1.89 -VBM C11 C9 H9 108.572 1.50 -VBM C8 C9 N3 112.252 2.71 -VBM C8 C9 H9 108.070 1.50 -VBM N3 C9 H9 109.262 1.50 -VBM C9 C8 C10 121.535 3.00 -VBM C9 C8 C16 118.273 1.55 -VBM C10 C8 C16 120.192 2.38 -VBM C8 C10 C17 122.207 2.99 -VBM C8 C10 N4 119.720 1.66 -VBM C17 C10 N4 118.073 1.58 -VBM C10 C17 H171 109.539 1.50 -VBM C10 C17 H172 109.539 1.50 -VBM C10 C17 H173 109.539 1.50 -VBM H171 C17 H172 109.380 1.50 -VBM H171 C17 H173 109.380 1.50 -VBM H172 C17 H173 109.380 1.50 -VBM C8 C16 N35 177.512 1.74 -VBM C9 N3 N6 109.471 3.00 -VBM C9 N3 C1 121.140 1.50 -VBM N6 N3 C1 110.719 2.91 -VBM N3 N6 C5 110.719 2.91 -VBM N3 N6 H6 113.066 3.00 -VBM C5 N6 H6 122.556 3.00 -VBM N6 C5 N7 123.306 3.00 -VBM N6 C5 N2 111.127 2.45 -VBM N7 C5 N2 125.567 2.45 -VBM C5 N7 C31 120.034 3.00 -VBM N7 C31 O32 127.634 1.55 -VBM N7 C31 O33 110.530 3.00 -VBM O32 C31 O33 121.835 2.62 -VBM C31 O33 C34 116.355 1.99 -VBM O33 C34 H341 109.384 1.50 -VBM O33 C34 H342 109.384 1.50 -VBM O33 C34 H343 109.384 1.50 -VBM H341 C34 H342 109.532 1.53 -VBM H341 C34 H343 109.532 1.53 -VBM H342 C34 H343 109.532 1.53 -VBM C5 N2 C1 109.205 3.00 -VBM N3 C1 N2 116.259 1.50 -VBM N3 C1 N4 122.962 2.35 -VBM N2 C1 N4 120.779 1.94 -VBM C10 N4 C1 119.086 2.59 -VBM C10 N4 C21 120.774 1.50 -VBM C1 N4 C21 120.140 1.50 -VBM N4 C21 C26 120.047 1.50 -VBM N4 C21 C22 120.047 1.50 -VBM C26 C21 C22 119.906 1.50 -VBM C21 C26 C25 119.683 1.50 -VBM C21 C26 H26 120.403 1.50 -VBM C25 C26 H26 119.914 1.50 -VBM C21 C22 C23 119.795 1.50 -VBM C21 C22 H22 120.011 1.50 -VBM C23 C22 H22 120.194 1.50 -VBM C22 C23 C24 120.202 1.50 -VBM C22 C23 H23 119.783 1.50 -VBM C24 C23 H23 120.016 1.50 -VBM C23 C24 C25 118.895 1.50 -VBM C23 C24 H24 120.333 1.50 -VBM C25 C24 H24 120.772 1.50 -VBM C26 C25 C24 121.519 1.50 -VBM C26 C25 C27 118.960 1.50 -VBM C24 C25 C27 119.521 1.50 -VBM C25 C27 F29 112.813 1.50 -VBM C25 C27 F30 112.813 1.50 -VBM C25 C27 F28 112.813 1.50 -VBM F29 C27 F30 105.974 1.50 -VBM F29 C27 F28 105.974 1.50 -VBM F30 C27 F28 105.974 1.50 +VBM C12 C15 C11 120.999 1.50 +VBM C12 C15 H15 119.537 1.50 +VBM C11 C15 H15 119.464 1.50 +VBM C15 C12 C13 119.751 1.50 +VBM C15 C12 H12 119.841 1.50 +VBM C13 C12 H12 120.408 1.50 +VBM C12 C13 C19 119.997 1.50 +VBM C12 C13 C14 120.006 1.50 +VBM C19 C13 C14 119.997 1.50 +VBM C13 C19 N20 180.000 3.00 +VBM C13 C14 C18 119.751 1.50 +VBM C13 C14 H14 120.408 1.50 +VBM C18 C14 H14 119.841 1.50 +VBM C14 C18 C11 120.999 1.50 +VBM C14 C18 H18 119.537 1.50 +VBM C11 C18 H18 119.464 1.50 +VBM C15 C11 C18 118.495 1.50 +VBM C15 C11 C9 120.753 1.50 +VBM C18 C11 C9 120.753 1.50 +VBM C11 C9 C8 111.816 2.95 +VBM C11 C9 N3 110.781 1.50 +VBM C11 C9 H9 108.529 1.50 +VBM C8 C9 N3 109.356 2.44 +VBM C8 C9 H9 107.889 2.44 +VBM N3 C9 H9 108.635 1.50 +VBM C9 C8 C10 123.102 1.50 +VBM C9 C8 C16 117.236 2.13 +VBM C10 C8 C16 119.663 1.50 +VBM C8 C10 C17 122.197 3.00 +VBM C8 C10 N4 119.398 3.00 +VBM C17 C10 N4 118.406 2.29 +VBM C10 C17 H171 109.550 1.50 +VBM C10 C17 H172 109.550 1.50 +VBM C10 C17 H173 109.550 1.50 +VBM H171 C17 H172 109.328 2.26 +VBM H171 C17 H173 109.328 2.26 +VBM H172 C17 H173 109.328 2.26 +VBM C8 C16 N35 180.000 3.00 +VBM C9 N3 N6 124.662 3.00 +VBM C9 N3 C1 127.792 3.00 +VBM N6 N3 C1 107.546 2.34 +VBM N3 N6 C5 107.546 2.34 +VBM N3 N6 H6 127.789 3.00 +VBM C5 N6 H6 124.666 3.00 +VBM N6 C5 N7 121.589 1.54 +VBM N6 C5 N2 108.406 3.00 +VBM N7 C5 N2 130.005 3.00 +VBM C5 N7 C31 119.238 3.00 +VBM N7 C31 O32 125.613 3.00 +VBM N7 C31 O33 109.733 3.00 +VBM O32 C31 O33 124.654 3.00 +VBM C31 O33 C34 116.025 1.50 +VBM O33 C34 H341 109.413 1.50 +VBM O33 C34 H342 109.413 1.50 +VBM O33 C34 H343 109.413 1.50 +VBM H341 C34 H342 109.526 2.98 +VBM H341 C34 H343 109.526 2.98 +VBM H342 C34 H343 109.526 2.98 +VBM C5 N2 C1 107.486 3.00 +VBM N3 C1 N2 109.016 3.00 +VBM N3 C1 N4 125.904 3.00 +VBM N2 C1 N4 125.080 3.00 +VBM C10 N4 C1 118.876 3.00 +VBM C10 N4 C21 120.234 2.22 +VBM C1 N4 C21 120.890 1.73 +VBM N4 C21 C26 120.127 1.50 +VBM N4 C21 C22 120.127 1.50 +VBM C26 C21 C22 119.746 1.50 +VBM C21 C26 C25 120.113 1.50 +VBM C21 C26 H26 120.192 1.50 +VBM C25 C26 H26 119.695 1.50 +VBM C21 C22 C23 119.671 1.50 +VBM C21 C22 H22 120.094 1.50 +VBM C23 C22 H22 120.235 1.50 +VBM C22 C23 C24 120.106 1.50 +VBM C22 C23 H23 119.840 1.50 +VBM C24 C23 H23 120.054 1.50 +VBM C23 C24 C25 118.903 1.50 +VBM C23 C24 H24 120.327 1.50 +VBM C25 C24 H24 120.771 1.50 +VBM C26 C25 C24 121.461 1.50 +VBM C26 C25 C27 119.002 1.50 +VBM C24 C25 C27 119.537 1.50 +VBM C25 C27 F29 112.985 1.80 +VBM C25 C27 F30 112.985 1.80 +VBM C25 C27 F28 112.985 1.80 +VBM F29 C27 F30 105.767 3.00 +VBM F29 C27 F28 105.767 3.00 +VBM F30 C27 F28 105.767 3.00 loop_ _chem_comp_tor.comp_id @@ -243,38 +300,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VBM const_sp2_sp2_1 C13 C12 C15 C11 0.000 5.0 2 -VBM const_41 C18 C11 C15 C12 0.000 10.0 2 -VBM sp2_sp3_19 C8 C10 C17 H171 150.000 10.0 6 -VBM sp2_sp2_7 C17 C10 N4 C1 180.000 5.0 2 -VBM sp2_sp2_19 C9 N3 N6 C5 180.000 5.0 2 -VBM sp2_sp2_14 N2 C1 N3 C9 180.000 5.0 2 -VBM sp2_sp2_23 N7 C5 N6 N3 180.000 5.0 2 -VBM sp2_sp2_29 N6 C5 N7 C31 180.000 5.0 2 -VBM sp2_sp2_26 N7 C5 N2 C1 180.000 5.0 2 -VBM sp2_sp2_31 O32 C31 N7 C5 180.000 5.0 2 -VBM sp2_sp2_33 N7 C31 O33 C34 180.000 5.0 2 -VBM const_sp2_sp2_6 C15 C12 C13 C19 180.000 5.0 2 -VBM sp3_sp3_2 H341 C34 O33 C31 -60.000 10.0 3 -VBM sp2_sp2_27 N3 C1 N2 C5 0.000 5.0 2 -VBM sp2_sp2_9 N3 C1 N4 C10 0.000 5.0 2 -VBM sp2_sp2_35 C26 C21 N4 C10 180.000 5.0 2 -VBM const_23 N4 C21 C26 C25 180.000 10.0 2 -VBM const_47 N4 C21 C22 C23 180.000 10.0 2 -VBM const_27 C27 C25 C26 C21 180.000 10.0 2 -VBM const_37 C21 C22 C23 C24 0.000 10.0 2 -VBM const_33 C22 C23 C24 C25 0.000 10.0 2 -VBM const_30 C23 C24 C25 C27 180.000 10.0 2 -VBM other_tor_1 N20 C19 C13 C12 90.000 10.0 1 -VBM const_11 C19 C13 C14 C18 180.000 10.0 2 -VBM sp2_sp3_25 C26 C25 C27 F29 150.000 10.0 6 -VBM const_13 C13 C14 C18 C11 0.000 10.0 2 -VBM const_17 C15 C11 C18 C14 0.000 10.0 2 -VBM sp2_sp3_7 C15 C11 C9 C8 150.000 10.0 6 -VBM sp2_sp3_17 N6 N3 C9 C11 -60.000 10.0 6 -VBM sp2_sp3_5 C16 C8 C9 C11 -60.000 10.0 6 -VBM sp2_sp2_4 C17 C10 C8 C16 0.000 5.0 2 -VBM other_tor_3 N35 C16 C8 C9 90.000 10.0 1 +VBM const_0 C13 C12 C15 C11 0.000 0.0 1 +VBM const_1 C18 C11 C15 C12 0.000 0.0 1 +VBM sp2_sp3_1 C8 C10 C17 H171 150.000 20.0 6 +VBM sp2_sp2_1 C17 C10 N4 C1 180.000 5.0 1 +VBM sp2_sp2_2 C9 N3 N6 C5 180.000 5.0 1 +VBM sp2_sp2_3 N2 C1 N3 C9 180.000 5.0 1 +VBM sp2_sp2_4 N7 C5 N6 N3 180.000 5.0 1 +VBM sp2_sp2_5 N6 C5 N7 C31 180.000 5.0 2 +VBM sp2_sp2_6 N7 C5 N2 C1 180.000 5.0 1 +VBM sp2_sp2_7 O32 C31 N7 C5 180.000 5.0 2 +VBM sp2_sp2_8 N7 C31 O33 C34 180.000 5.0 2 +VBM const_2 C15 C12 C13 C19 180.000 0.0 1 +VBM sp2_sp3_2 H341 C34 O33 C31 -60.000 20.0 3 +VBM sp2_sp2_9 N3 C1 N2 C5 0.000 5.0 1 +VBM sp2_sp2_10 N3 C1 N4 C10 0.000 5.0 1 +VBM sp2_sp2_11 C26 C21 N4 C10 180.000 5.0 2 +VBM const_3 N4 C21 C26 C25 180.000 0.0 1 +VBM const_4 N4 C21 C22 C23 180.000 0.0 1 +VBM const_5 C27 C25 C26 C21 180.000 0.0 1 +VBM const_6 C21 C22 C23 C24 0.000 0.0 1 +VBM const_7 C22 C23 C24 C25 0.000 0.0 1 +VBM const_8 C23 C24 C25 C27 180.000 0.0 1 +VBM const_9 C19 C13 C14 C18 180.000 0.0 1 +VBM sp2_sp3_3 C26 C25 C27 F29 150.000 20.0 6 +VBM const_10 C13 C14 C18 C11 0.000 0.0 1 +VBM const_11 C15 C11 C18 C14 0.000 0.0 1 +VBM sp2_sp3_4 C15 C11 C9 C8 150.000 20.0 6 +VBM sp2_sp3_5 N6 N3 C9 C11 -60.000 20.0 6 +VBM sp2_sp3_6 C16 C8 C9 C11 -60.000 20.0 6 +VBM sp2_sp2_12 C17 C10 C8 C16 0.000 5.0 1 loop_ _chem_comp_chir.comp_id @@ -284,7 +339,7 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -VBM chir_1 C9 N3 C8 C11 negative +VBM chir_1 C9 N3 C8 C11 negative VBM chir_2 C27 F29 F30 F28 both loop_ @@ -292,54 +347,91 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -VBM plan-1 C11 0.020 -VBM plan-1 C12 0.020 -VBM plan-1 C13 0.020 -VBM plan-1 C14 0.020 -VBM plan-1 C15 0.020 -VBM plan-1 C18 0.020 -VBM plan-1 C19 0.020 -VBM plan-1 C9 0.020 -VBM plan-1 H12 0.020 -VBM plan-1 H14 0.020 -VBM plan-1 H15 0.020 -VBM plan-1 H18 0.020 -VBM plan-2 C21 0.020 -VBM plan-2 C22 0.020 -VBM plan-2 C23 0.020 -VBM plan-2 C24 0.020 -VBM plan-2 C25 0.020 -VBM plan-2 C26 0.020 -VBM plan-2 C27 0.020 -VBM plan-2 H22 0.020 -VBM plan-2 H23 0.020 -VBM plan-2 H24 0.020 -VBM plan-2 H26 0.020 -VBM plan-2 N4 0.020 -VBM plan-3 C10 0.020 -VBM plan-3 C16 0.020 -VBM plan-3 C8 0.020 -VBM plan-3 C9 0.020 -VBM plan-4 C10 0.020 -VBM plan-4 C17 0.020 -VBM plan-4 C8 0.020 -VBM plan-4 N4 0.020 -VBM plan-5 C5 0.020 -VBM plan-5 N2 0.020 -VBM plan-5 N6 0.020 -VBM plan-5 N7 0.020 -VBM plan-6 C31 0.020 -VBM plan-6 N7 0.020 -VBM plan-6 O32 0.020 -VBM plan-6 O33 0.020 -VBM plan-7 C1 0.020 -VBM plan-7 N2 0.020 -VBM plan-7 N3 0.020 -VBM plan-7 N4 0.020 -VBM plan-8 C1 0.020 -VBM plan-8 C10 0.020 -VBM plan-8 C21 0.020 -VBM plan-8 N4 0.020 +VBM plan-1 C11 0.020 +VBM plan-1 C12 0.020 +VBM plan-1 C13 0.020 +VBM plan-1 C14 0.020 +VBM plan-1 C15 0.020 +VBM plan-1 C18 0.020 +VBM plan-1 C19 0.020 +VBM plan-1 C9 0.020 +VBM plan-1 H12 0.020 +VBM plan-1 H14 0.020 +VBM plan-1 H15 0.020 +VBM plan-1 H18 0.020 +VBM plan-2 C21 0.020 +VBM plan-2 C22 0.020 +VBM plan-2 C23 0.020 +VBM plan-2 C24 0.020 +VBM plan-2 C25 0.020 +VBM plan-2 C26 0.020 +VBM plan-2 C27 0.020 +VBM plan-2 H22 0.020 +VBM plan-2 H23 0.020 +VBM plan-2 H24 0.020 +VBM plan-2 H26 0.020 +VBM plan-2 N4 0.020 +VBM plan-3 C10 0.020 +VBM plan-3 C16 0.020 +VBM plan-3 C8 0.020 +VBM plan-3 C9 0.020 +VBM plan-4 C10 0.020 +VBM plan-4 C17 0.020 +VBM plan-4 C8 0.020 +VBM plan-4 N4 0.020 +VBM plan-5 C1 0.020 +VBM plan-5 C9 0.020 +VBM plan-5 N3 0.020 +VBM plan-5 N6 0.020 +VBM plan-6 C5 0.020 +VBM plan-6 H6 0.020 +VBM plan-6 N3 0.020 +VBM plan-6 N6 0.020 +VBM plan-7 C5 0.020 +VBM plan-7 N2 0.020 +VBM plan-7 N6 0.020 +VBM plan-7 N7 0.020 +VBM plan-8 C31 0.020 +VBM plan-8 N7 0.020 +VBM plan-8 O32 0.020 +VBM plan-8 O33 0.020 +VBM plan-9 C1 0.020 +VBM plan-9 N2 0.020 +VBM plan-9 N3 0.020 +VBM plan-9 N4 0.020 +VBM plan-10 C1 0.020 +VBM plan-10 C10 0.020 +VBM plan-10 C21 0.020 +VBM plan-10 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VBM ring-1 C15 YES +VBM ring-1 C12 YES +VBM ring-1 C13 YES +VBM ring-1 C14 YES +VBM ring-1 C18 YES +VBM ring-1 C11 YES +VBM ring-2 C9 NO +VBM ring-2 C8 NO +VBM ring-2 C10 NO +VBM ring-2 N3 NO +VBM ring-2 C1 NO +VBM ring-2 N4 NO +VBM ring-3 N3 NO +VBM ring-3 N6 NO +VBM ring-3 C5 NO +VBM ring-3 N2 NO +VBM ring-3 C1 NO +VBM ring-4 C21 YES +VBM ring-4 C26 YES +VBM ring-4 C22 YES +VBM ring-4 C23 YES +VBM ring-4 C24 YES +VBM ring-4 C25 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -347,19 +439,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -VBM InChI InChI 1.03 InChI=1S/C23H16F3N7O2/c1-13-18(12-28)19(15-8-6-14(11-27)7-9-15)33-21(29-20(31-33)30-22(34)35-2)32(13)17-5-3-4-16(10-17)23(24,25)26/h3-10,19H,1-2H3,(H,30,31,34)/t19-/m1/s1 -VBM InChIKey InChI 1.03 CBMCUAQNNUOHFF-LJQANCHMSA-N -VBM SMILES_CANONICAL CACTVS 3.385 COC(=O)N=C1NN2[C@H](c3ccc(cc3)C#N)C(=C(C)N(c4cccc(c4)C(F)(F)F)C2=N1)C#N -VBM SMILES CACTVS 3.385 COC(=O)N=C1NN2[CH](c3ccc(cc3)C#N)C(=C(C)N(c4cccc(c4)C(F)(F)F)C2=N1)C#N -VBM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CC1=C([C@H](N2C(=N/C(=N/C(=O)OC)/N2)N1c3cccc(c3)C(F)(F)F)c4ccc(cc4)C#N)C#N -VBM SMILES "OpenEye OEToolkits" 1.7.6 CC1=C(C(N2C(=NC(=NC(=O)OC)N2)N1c3cccc(c3)C(F)(F)F)c4ccc(cc4)C#N)C#N +VBM InChI InChI 1.03 "InChI=1S/C23H16F3N7O2/c1-13-18(12-28)19(15-8-6-14(11-27)7-9-15)33-21(29-20(31-33)30-22(34)35-2)32(13)17-5-3-4-16(10-17)23(24,25)26/h3-10,19H,1-2H3,(H,30,31,34)/t19-/m1/s1" +VBM InChIKey InChI 1.03 CBMCUAQNNUOHFF-LJQANCHMSA-N +VBM SMILES_CANONICAL CACTVS 3.385 "COC(=O)N=C1NN2[C@H](c3ccc(cc3)C#N)C(=C(C)N(c4cccc(c4)C(F)(F)F)C2=N1)C#N" +VBM SMILES CACTVS 3.385 "COC(=O)N=C1NN2[CH](c3ccc(cc3)C#N)C(=C(C)N(c4cccc(c4)C(F)(F)F)C2=N1)C#N" +VBM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=C([C@H](N2C(=N/C(=N/C(=O)OC)/N2)N1c3cccc(c3)C(F)(F)F)c4ccc(cc4)C#N)C#N" +VBM SMILES "OpenEye OEToolkits" 1.7.6 "CC1=C(C(N2C(=NC(=NC(=O)OC)N2)N1c3cccc(c3)C(F)(F)F)c4ccc(cc4)C#N)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VBM acedrg 243 "dictionary generator" -VBM acedrg_database 11 "data source" -VBM rdkit 2017.03.2 "Chemoinformatics tool" -VBM refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VBM acedrg 326 "dictionary generator" +VBM acedrg_database 12 "data source" +VBM rdkit 2023.03.3 "Chemoinformatics tool" +VBM servalcat 0.4.120 'optimization tool' diff --git a/v/VFC.cif b/v/VFC.cif index 39f2c36d6..abef46d8a 100644 --- a/v/VFC.cif +++ b/v/VFC.cif @@ -7,137 +7,195 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VFC VFC N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxidanylidene-propan-2-yl]-2-(6-fluoranyl-1-methyl-indazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide NON-POLYMER 52 33 . +VFC VFC "N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxidanylidene-propan-2-yl]-2-(6-fluoranyl-1-methyl-indazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide" NON-POLYMER 52 33 . data_comp_VFC loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VFC F32 F F 0 16.996 -38.157 -12.583 -VFC C29 C CR6 0 16.894 -38.386 -11.242 -VFC C28 C CR16 0 17.338 -37.399 -10.368 -VFC C26 C CR16 0 17.248 -37.602 -9.006 -VFC C24 C CR56 0 16.709 -38.802 -8.510 -VFC C27 C CR16 0 16.360 -39.574 -10.805 -VFC C25 C CR56 0 16.270 -39.778 -9.423 -VFC N30 N NT 0 15.800 -40.823 -8.673 -VFC C33 C CH3 0 15.233 -42.085 -9.139 -VFC N31 N NRD5 0 15.919 -40.563 -7.337 -VFC C23 C CR5 0 16.463 -39.350 -7.223 -VFC C5 C CR6 0 16.729 -38.767 -5.894 -VFC N3 N NRD6 0 17.316 -37.558 -5.850 -VFC C6 C CR16 0 16.397 -39.433 -4.710 -VFC N4 N NRD6 0 16.648 -38.893 -3.505 -VFC C2 C CR56 0 17.230 -37.689 -3.473 -VFC N7 N NR5 0 17.602 -36.900 -2.421 -VFC C8 C CR15 0 18.157 -35.763 -2.907 -VFC C9 C CR5 0 18.156 -35.804 -4.284 -VFC C1 C CR56 0 17.561 -37.022 -4.641 -VFC C10 C C 0 18.658 -34.764 -5.170 -VFC O11 O O 0 18.499 -33.566 -4.866 -VFC N12 N NH1 0 19.261 -35.125 -6.314 -VFC C13 C CH1 0 19.710 -34.165 -7.318 -VFC C22 C CH3 0 18.520 -33.522 -8.021 -VFC C14 C C 0 20.631 -34.834 -8.342 -VFC O21 O O 0 20.214 -35.799 -8.969 -VFC N15 N N 0 21.907 -34.367 -8.563 -VFC C17 C CH2 0 22.663 -33.272 -7.938 -VFC C18 C CH1 0 23.799 -33.712 -8.937 -VFC C16 C CH2 0 22.893 -34.851 -9.540 -VFC C19 C CSP 0 25.032 -34.187 -8.292 -VFC N20 N NSP 0 25.968 -34.596 -7.766 -VFC H28 H H 0 17.695 -36.606 -10.702 -VFC H26 H H 0 17.548 -36.937 -8.414 -VFC H27 H H 0 16.064 -40.231 -11.410 -VFC H331 H H 0 14.813 -42.554 -8.391 -VFC H332 H H 0 15.941 -42.643 -9.514 -VFC H333 H H 0 14.562 -41.908 -9.827 -VFC H6 H H 0 15.988 -40.280 -4.744 -VFC H7 H H 0 17.501 -37.093 -1.565 -VFC H8 H H 0 18.494 -35.057 -2.381 -VFC H12 H H 0 19.403 -35.973 -6.469 -VFC H13 H H 0 20.222 -33.459 -6.853 -VFC H221 H H 0 18.701 -33.433 -8.973 -VFC H222 H H 0 18.357 -32.641 -7.644 -VFC H223 H H 0 17.729 -34.074 -7.897 -VFC H171 H H 0 22.283 -32.383 -8.094 -VFC H172 H H 0 22.858 -33.412 -6.988 -VFC H18 H H 0 24.018 -33.010 -9.597 -VFC H161 H H 0 22.625 -34.729 -10.474 -VFC H162 H H 0 23.201 -35.767 -9.378 +VFC F32 F32 F F 0 16.942 -38.348 -12.586 +VFC C29 C29 C CR6 0 16.912 -38.529 -11.235 +VFC C28 C28 C CR16 0 17.301 -37.464 -10.437 +VFC C26 C26 C CR16 0 17.284 -37.610 -9.069 +VFC C24 C24 C CR56 0 16.874 -38.840 -8.506 +VFC C27 C27 C CR16 0 16.504 -39.739 -10.759 +VFC C25 C25 C CR56 0 16.487 -39.888 -9.365 +VFC N30 N30 N NH0 0 16.142 -40.942 -8.576 +VFC C33 C33 C CH3 0 15.676 -42.258 -8.969 +VFC N31 N31 N N20 0 16.285 -40.628 -7.264 +VFC C23 C23 C CR5 0 16.718 -39.370 -7.177 +VFC C5 C5 C CR6 0 16.976 -38.742 -5.874 +VFC N3 N3 N N20 0 17.521 -37.519 -5.868 +VFC C6 C6 C CR16 0 16.653 -39.375 -4.669 +VFC N4 N4 N N20 0 16.885 -38.798 -3.487 +VFC C2 C2 C CR56 0 17.434 -37.580 -3.491 +VFC N7 N7 N NH1 0 17.780 -36.754 -2.460 +VFC C8 C8 C CR15 0 18.302 -35.612 -2.963 +VFC C9 C9 C CR5 0 18.322 -35.666 -4.345 +VFC C1 C1 C CR56 0 17.754 -36.936 -4.676 +VFC C10 C10 C C 0 18.821 -34.595 -5.237 +VFC O11 O11 O O 0 19.183 -33.522 -4.720 +VFC N12 N12 N NH1 0 18.900 -34.827 -6.567 +VFC C13 C13 C CH1 0 19.416 -33.905 -7.577 +VFC C22 C22 C CH3 0 18.254 -33.294 -8.356 +VFC C14 C14 C C 0 20.403 -34.647 -8.504 +VFC O21 O21 O O 0 19.976 -35.636 -9.092 +VFC N15 N15 N NH0 0 21.675 -34.261 -8.653 +VFC C17 C17 C CH2 0 22.554 -33.212 -8.079 +VFC C18 C18 C CH1 0 23.738 -33.925 -8.759 +VFC C16 C16 C CH2 0 22.734 -34.798 -9.537 +VFC C19 C19 C CSP 0 24.611 -34.669 -7.846 +VFC N20 N20 N NSP 0 25.288 -35.245 -7.139 +VFC H28 H28 H H 0 17.571 -36.655 -10.827 +VFC H26 H26 H H 0 17.544 -36.895 -8.515 +VFC H27 H27 H H 0 16.249 -40.438 -11.330 +VFC H331 H331 H H 0 15.874 -42.898 -8.264 +VFC H332 H332 H H 0 16.125 -42.533 -9.785 +VFC H333 H333 H H 0 14.716 -42.231 -9.121 +VFC H6 H6 H H 0 16.266 -40.232 -4.678 +VFC H7 H7 H H 0 17.674 -36.937 -1.602 +VFC H8 H8 H H 0 18.617 -34.891 -2.444 +VFC H12 H12 H H 0 18.628 -35.597 -6.874 +VFC H13 H13 H H 0 19.893 -33.178 -7.127 +VFC H221 H221 H H 0 18.598 -32.688 -9.033 +VFC H222 H222 H H 0 17.676 -32.804 -7.748 +VFC H223 H223 H H 0 17.743 -34.001 -8.786 +VFC H171 H171 H H 0 22.586 -33.213 -7.098 +VFC H172 H172 H H 0 22.376 -32.305 -8.410 +VFC H18 H18 H H 0 24.288 -33.334 -9.334 +VFC H161 H161 H H 0 22.632 -34.560 -10.485 +VFC H162 H162 H H 0 22.877 -35.764 -9.446 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VFC F32 F(C[6a]C[6a]2) +VFC C29 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(F){1|C<3>,1|H<1>,1|N<3>} +VFC C28 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]F)(H){1|H<1>,2|C<3>} +VFC C26 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|F<1>,1|N<2>,1|N<3>,2|C<3>} +VFC C24 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,1|N<2>,2|C<3>,2|H<1>} +VFC C27 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]F)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +VFC C25 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|F<1>,1|H<1>,2|C<3>} +VFC N30 N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CH3){1|H<1>,3|C<3>} +VFC C33 C(N[5a]C[5a,6a]N[5a])(H)3 +VFC N31 N[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C){1|N<2>,3|C<3>} +VFC C23 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(N[5a]N[5a]){1|C<4>,1|N<2>,2|H<1>,3|C<3>} +VFC C5 C[6a](C[5a]C[5a,6a]N[5a])(N[6a]C[5a,6a])(C[6a]N[6a]H){1|N<3>,4|C<3>} +VFC N3 N[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[5a]C[6a]){1|H<1>,1|N<3>,2|N<2>,3|C<3>} +VFC C6 C[6a](C[6a]C[5a]N[6a])(N[6a]C[5a,6a])(H){1|N<2>,1|N<3>,2|C<3>} +VFC N4 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +VFC C2 C[5a,6a](C[5a,6a]C[5a]N[6a])(N[5a]C[5a]H)(N[6a]C[6a]){2|C<3>,2|H<1>} +VFC N7 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|N<2>,2|C<3>} +VFC C8 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|N<2>} +VFC C9 C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CNO){1|C<3>,1|H<1>,1|N<2>} +VFC C1 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(N[6a]C[6a]){2|C<3>,2|H<1>} +VFC C10 C(C[5a]C[5a,6a]C[5a])(NCH)(O) +VFC O11 O(CC[5a]N) +VFC N12 N(CC[5a]O)(CCCH)(H) +VFC C13 C(CN[4]O)(CH3)(NCH)(H) +VFC C22 C(CCHN)(H)3 +VFC C14 C(N[4]C[4]2)(CCHN)(O) +VFC O21 O(CN[4]C) +VFC N15 N[4](C[4]C[4]HH)2(CCO){1|C<2>,1|H<1>} +VFC C17 C[4](C[4]C[4]CH)(N[4]C[4]C)(H)2{2|H<1>} +VFC C18 C[4](C[4]N[4]HH)2(CN)(H){1|C<3>} +VFC C16 C[4](C[4]C[4]CH)(N[4]C[4]C)(H)2{2|H<1>} +VFC C19 C(C[4]C[4]2H)(N) +VFC N20 N(CC[4]) +VFC H28 H(C[6a]C[6a]2) +VFC H26 H(C[6a]C[5a,6a]C[6a]) +VFC H27 H(C[6a]C[5a,6a]C[6a]) +VFC H331 H(CN[5a]HH) +VFC H332 H(CN[5a]HH) +VFC H333 H(CN[5a]HH) +VFC H6 H(C[6a]C[6a]N[6a]) +VFC H7 H(N[5a]C[5a,6a]C[5a]) +VFC H8 H(C[5a]C[5a]N[5a]) +VFC H12 H(NCC) +VFC H13 H(CCCN) +VFC H221 H(CCHH) +VFC H222 H(CCHH) +VFC H223 H(CCHH) +VFC H171 H(C[4]C[4]N[4]H) +VFC H172 H(C[4]C[4]N[4]H) +VFC H18 H(C[4]C[4]2C) +VFC H161 H(C[4]C[4]N[4]H) +VFC H162 H(C[4]C[4]N[4]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VFC F32 C29 SINGLE n 1.364 0.0100 1.364 0.0100 -VFC C29 C28 DOUBLE y 1.388 0.0100 1.388 0.0100 -VFC C29 C27 SINGLE y 1.374 0.0107 1.374 0.0107 -VFC C28 C26 SINGLE y 1.373 0.0100 1.373 0.0100 -VFC C26 C24 DOUBLE y 1.398 0.0100 1.398 0.0100 -VFC C24 C25 SINGLE y 1.406 0.0100 1.406 0.0100 -VFC C24 C23 SINGLE y 1.400 0.0187 1.400 0.0187 -VFC C27 C25 DOUBLE y 1.399 0.0100 1.399 0.0100 -VFC C25 N30 SINGLE y 1.374 0.0112 1.374 0.0112 -VFC N30 C33 SINGLE n 1.460 0.0100 1.460 0.0100 -VFC N30 N31 SINGLE y 1.366 0.0100 1.366 0.0100 -VFC N31 C23 DOUBLE y 1.328 0.0100 1.328 0.0100 -VFC C23 C5 SINGLE n 1.469 0.0104 1.469 0.0104 -VFC C5 N3 DOUBLE y 1.335 0.0123 1.335 0.0123 -VFC C5 C6 SINGLE y 1.385 0.0110 1.385 0.0110 -VFC N3 C1 SINGLE y 1.341 0.0169 1.341 0.0169 -VFC C6 N4 DOUBLE y 1.335 0.0117 1.335 0.0117 -VFC N4 C2 SINGLE y 1.337 0.0100 1.337 0.0100 -VFC C2 N7 SINGLE y 1.364 0.0100 1.364 0.0100 -VFC C2 C1 DOUBLE y 1.387 0.0135 1.387 0.0135 -VFC N7 C8 SINGLE y 1.354 0.0122 1.354 0.0122 -VFC C8 C9 DOUBLE y 1.379 0.0100 1.379 0.0100 -VFC C9 C1 SINGLE y 1.408 0.0200 1.408 0.0200 -VFC C9 C10 SINGLE n 1.447 0.0200 1.447 0.0200 -VFC C10 O11 DOUBLE n 1.245 0.0100 1.245 0.0100 -VFC C10 N12 SINGLE n 1.337 0.0105 1.337 0.0105 -VFC N12 C13 SINGLE n 1.456 0.0100 1.456 0.0100 -VFC C13 C22 SINGLE n 1.519 0.0151 1.519 0.0151 -VFC C13 C14 SINGLE n 1.528 0.0100 1.528 0.0100 -VFC C14 O21 DOUBLE n 1.223 0.0130 1.223 0.0130 -VFC C14 N15 SINGLE n 1.366 0.0200 1.366 0.0200 -VFC N15 C17 SINGLE n 1.478 0.0108 1.478 0.0108 -VFC N15 C16 SINGLE n 1.478 0.0108 1.478 0.0108 -VFC C17 C18 SINGLE n 1.547 0.0200 1.547 0.0200 -VFC C18 C16 SINGLE n 1.547 0.0200 1.547 0.0200 -VFC C18 C19 SINGLE n 1.471 0.0100 1.471 0.0100 -VFC C19 N20 TRIPLE n 1.149 0.0200 1.149 0.0200 -VFC C28 H28 SINGLE n 1.082 0.0130 0.932 0.0100 -VFC C26 H26 SINGLE n 1.082 0.0130 0.942 0.0182 -VFC C27 H27 SINGLE n 1.082 0.0130 0.941 0.0170 -VFC C33 H331 SINGLE n 1.089 0.0100 0.977 0.0200 -VFC C33 H332 SINGLE n 1.089 0.0100 0.977 0.0200 -VFC C33 H333 SINGLE n 1.089 0.0100 0.977 0.0200 -VFC C6 H6 SINGLE n 1.082 0.0130 0.942 0.0181 -VFC N7 H7 SINGLE n 1.016 0.0100 0.883 0.0200 -VFC C8 H8 SINGLE n 1.082 0.0130 0.942 0.0200 -VFC N12 H12 SINGLE n 1.016 0.0100 0.873 0.0101 -VFC C13 H13 SINGLE n 1.089 0.0100 0.990 0.0200 -VFC C22 H221 SINGLE n 1.089 0.0100 0.972 0.0152 -VFC C22 H222 SINGLE n 1.089 0.0100 0.972 0.0152 -VFC C22 H223 SINGLE n 1.089 0.0100 0.972 0.0152 -VFC C17 H171 SINGLE n 1.089 0.0100 0.980 0.0200 -VFC C17 H172 SINGLE n 1.089 0.0100 0.980 0.0200 -VFC C18 H18 SINGLE n 1.089 0.0100 0.988 0.0200 -VFC C16 H161 SINGLE n 1.089 0.0100 0.980 0.0200 -VFC C16 H162 SINGLE n 1.089 0.0100 0.980 0.0200 +VFC F32 C29 SINGLE n 1.363 0.0100 1.363 0.0100 +VFC C29 C28 DOUBLE y 1.387 0.0100 1.387 0.0100 +VFC C29 C27 SINGLE y 1.365 0.0100 1.365 0.0100 +VFC C28 C26 SINGLE y 1.376 0.0100 1.376 0.0100 +VFC C26 C24 DOUBLE y 1.411 0.0100 1.411 0.0100 +VFC C24 C25 SINGLE y 1.408 0.0100 1.408 0.0100 +VFC C24 C23 SINGLE y 1.430 0.0144 1.430 0.0144 +VFC C27 C25 DOUBLE y 1.401 0.0100 1.401 0.0100 +VFC C25 N30 SINGLE y 1.361 0.0100 1.361 0.0100 +VFC N30 C33 SINGLE n 1.450 0.0100 1.450 0.0100 +VFC N30 N31 SINGLE y 1.357 0.0129 1.357 0.0129 +VFC N31 C23 DOUBLE y 1.331 0.0100 1.331 0.0100 +VFC C23 C5 SINGLE n 1.461 0.0100 1.461 0.0100 +VFC C5 N3 DOUBLE y 1.332 0.0152 1.332 0.0152 +VFC C5 C6 SINGLE y 1.389 0.0133 1.389 0.0133 +VFC N3 C1 SINGLE y 1.348 0.0151 1.348 0.0151 +VFC C6 N4 DOUBLE y 1.334 0.0133 1.334 0.0133 +VFC N4 C2 SINGLE y 1.338 0.0100 1.338 0.0100 +VFC C2 N7 SINGLE y 1.365 0.0100 1.365 0.0100 +VFC C2 C1 DOUBLE y 1.391 0.0128 1.391 0.0128 +VFC N7 C8 SINGLE y 1.352 0.0112 1.352 0.0112 +VFC C8 C9 DOUBLE y 1.382 0.0100 1.382 0.0100 +VFC C9 C1 SINGLE y 1.428 0.0186 1.428 0.0186 +VFC C9 C10 SINGLE n 1.464 0.0195 1.464 0.0195 +VFC C10 O11 DOUBLE n 1.242 0.0100 1.242 0.0100 +VFC C10 N12 SINGLE n 1.344 0.0109 1.344 0.0109 +VFC N12 C13 SINGLE n 1.456 0.0100 1.456 0.0100 +VFC C13 C22 SINGLE n 1.519 0.0200 1.519 0.0200 +VFC C13 C14 SINGLE n 1.525 0.0168 1.525 0.0168 +VFC C14 O21 DOUBLE n 1.222 0.0142 1.222 0.0142 +VFC C14 N15 SINGLE n 1.329 0.0100 1.329 0.0100 +VFC N15 C17 SINGLE n 1.471 0.0160 1.471 0.0160 +VFC N15 C16 SINGLE n 1.471 0.0160 1.471 0.0160 +VFC C17 C18 SINGLE n 1.545 0.0200 1.545 0.0200 +VFC C18 C16 SINGLE n 1.545 0.0200 1.545 0.0200 +VFC C18 C19 SINGLE n 1.466 0.0142 1.466 0.0142 +VFC C19 N20 TRIPLE n 1.136 0.0200 1.136 0.0200 +VFC C28 H28 SINGLE n 1.085 0.0150 0.938 0.0100 +VFC C26 H26 SINGLE n 1.085 0.0150 0.943 0.0168 +VFC C27 H27 SINGLE n 1.085 0.0150 0.938 0.0100 +VFC C33 H331 SINGLE n 1.092 0.0100 0.972 0.0193 +VFC C33 H332 SINGLE n 1.092 0.0100 0.972 0.0193 +VFC C33 H333 SINGLE n 1.092 0.0100 0.972 0.0193 +VFC C6 H6 SINGLE n 1.085 0.0150 0.942 0.0200 +VFC N7 H7 SINGLE n 1.013 0.0120 0.884 0.0200 +VFC C8 H8 SINGLE n 1.085 0.0150 0.942 0.0192 +VFC N12 H12 SINGLE n 1.013 0.0120 0.872 0.0100 +VFC C13 H13 SINGLE n 1.092 0.0100 0.984 0.0200 +VFC C22 H221 SINGLE n 1.092 0.0100 0.972 0.0164 +VFC C22 H222 SINGLE n 1.092 0.0100 0.972 0.0164 +VFC C22 H223 SINGLE n 1.092 0.0100 0.972 0.0164 +VFC C17 H171 SINGLE n 1.092 0.0100 0.981 0.0200 +VFC C17 H172 SINGLE n 1.092 0.0100 0.981 0.0200 +VFC C18 H18 SINGLE n 1.092 0.0100 0.991 0.0100 +VFC C16 H161 SINGLE n 1.092 0.0100 0.981 0.0200 +VFC C16 H162 SINGLE n 1.092 0.0100 0.981 0.0200 loop_ _chem_comp_angle.comp_id @@ -146,103 +204,103 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VFC F32 C29 C28 118.027 1.50 -VFC F32 C29 C27 118.757 1.50 -VFC C28 C29 C27 123.216 1.50 -VFC C29 C28 C26 119.145 1.50 -VFC C29 C28 H28 120.321 1.50 -VFC C26 C28 H28 120.533 1.50 -VFC C28 C26 C24 118.681 1.50 -VFC C28 C26 H26 120.668 1.50 -VFC C24 C26 H26 120.652 1.50 -VFC C26 C24 C25 118.993 1.50 -VFC C26 C24 C23 134.836 2.09 -VFC C25 C24 C23 106.171 1.50 -VFC C29 C27 C25 118.627 1.50 -VFC C29 C27 H27 120.969 1.50 -VFC C25 C27 H27 120.404 1.50 -VFC C24 C25 C27 121.338 1.50 -VFC C24 C25 N30 107.352 1.69 -VFC C27 C25 N30 131.311 2.31 -VFC C25 N30 C33 124.908 2.72 -VFC C25 N30 N31 110.473 1.50 -VFC C33 N30 N31 118.244 2.18 -VFC N30 C33 H331 109.462 1.50 -VFC N30 C33 H332 109.462 1.50 -VFC N30 C33 H333 109.462 1.50 -VFC H331 C33 H332 108.986 2.87 -VFC H331 C33 H333 108.986 2.87 -VFC H332 C33 H333 108.986 2.87 -VFC N30 N31 C23 104.972 1.50 -VFC C24 C23 N31 109.826 1.50 -VFC C24 C23 C5 127.573 3.00 -VFC N31 C23 C5 122.601 3.00 -VFC C23 C5 N3 117.905 1.64 -VFC C23 C5 C6 122.004 1.64 -VFC N3 C5 C6 120.091 1.50 -VFC C5 N3 C1 117.110 1.50 -VFC C5 C6 N4 120.378 1.50 -VFC C5 C6 H6 120.320 1.50 -VFC N4 C6 H6 119.302 1.50 -VFC C6 N4 C2 117.001 1.50 -VFC N4 C2 N7 130.362 1.65 -VFC N4 C2 C1 122.710 1.50 -VFC N7 C2 C1 106.928 1.50 -VFC C2 N7 C8 108.160 1.50 -VFC C2 N7 H7 126.414 2.07 -VFC C8 N7 H7 125.426 1.67 -VFC N7 C8 C9 109.622 1.50 -VFC N7 C8 H8 124.956 1.50 -VFC C9 C8 H8 125.422 1.50 -VFC C8 C9 C1 107.720 1.50 -VFC C8 C9 C10 126.016 1.50 -VFC C1 C9 C10 126.264 3.00 -VFC N3 C1 C2 122.710 1.50 -VFC N3 C1 C9 129.719 1.77 -VFC C2 C1 C9 107.571 1.70 -VFC C9 C10 O11 120.876 1.76 -VFC C9 C10 N12 118.092 1.50 -VFC O11 C10 N12 121.032 1.50 -VFC C10 N12 C13 122.004 2.35 -VFC C10 N12 H12 119.401 1.50 -VFC C13 N12 H12 118.595 1.50 -VFC N12 C13 C22 110.996 1.50 -VFC N12 C13 C14 111.249 2.34 -VFC N12 C13 H13 108.366 1.50 -VFC C22 C13 C14 110.346 1.86 -VFC C22 C13 H13 109.346 1.50 -VFC C14 C13 H13 108.572 1.52 -VFC C13 C22 H221 109.652 1.50 -VFC C13 C22 H222 109.652 1.50 -VFC C13 C22 H223 109.652 1.50 -VFC H221 C22 H222 109.386 1.50 -VFC H221 C22 H223 109.386 1.50 -VFC H222 C22 H223 109.386 1.50 -VFC C13 C14 O21 119.976 1.50 -VFC C13 C14 N15 119.065 3.00 -VFC O21 C14 N15 120.959 1.60 -VFC C14 N15 C17 120.000 3.00 -VFC C14 N15 C16 120.000 3.00 -VFC C17 N15 C16 120.000 3.00 -VFC N15 C17 C18 86.437 1.50 -VFC N15 C17 H171 113.792 1.50 -VFC N15 C17 H172 113.792 1.50 -VFC C18 C17 H171 115.214 1.50 -VFC C18 C17 H172 115.214 1.50 -VFC H171 C17 H172 110.649 1.50 -VFC C17 C18 C16 89.015 2.00 -VFC C17 C18 C19 114.276 3.00 -VFC C17 C18 H18 112.606 2.54 -VFC C16 C18 C19 114.276 3.00 -VFC C16 C18 H18 112.606 2.54 -VFC C19 C18 H18 109.471 3.00 -VFC N15 C16 C18 86.437 1.50 -VFC N15 C16 H161 113.792 1.50 -VFC N15 C16 H162 113.792 1.50 -VFC C18 C16 H161 115.214 1.50 -VFC C18 C16 H162 115.214 1.50 -VFC H161 C16 H162 110.649 1.50 -VFC C18 C19 N20 177.399 1.50 +VFC F32 C29 C28 117.392 1.50 +VFC F32 C29 C27 117.917 1.50 +VFC C28 C29 C27 124.691 1.50 +VFC C29 C28 C26 119.095 1.50 +VFC C29 C28 H28 120.356 1.50 +VFC C26 C28 H28 120.550 1.50 +VFC C28 C26 C24 118.761 1.50 +VFC C28 C26 H26 120.594 1.50 +VFC C24 C26 H26 120.646 1.50 +VFC C26 C24 C25 119.178 1.50 +VFC C26 C24 C23 135.491 1.55 +VFC C25 C24 C23 105.331 1.50 +VFC C29 C27 C25 116.693 1.50 +VFC C29 C27 H27 122.089 1.50 +VFC C25 C27 H27 121.218 1.50 +VFC C24 C25 C27 121.583 1.50 +VFC C24 C25 N30 107.139 1.50 +VFC C27 C25 N30 131.278 1.66 +VFC C25 N30 C33 128.530 1.50 +VFC C25 N30 N31 110.735 1.50 +VFC C33 N30 N31 120.735 1.50 +VFC N30 C33 H331 109.473 1.50 +VFC N30 C33 H332 109.473 1.50 +VFC N30 C33 H333 109.473 1.50 +VFC H331 C33 H332 109.308 3.00 +VFC H331 C33 H333 109.308 3.00 +VFC H332 C33 H333 109.308 3.00 +VFC N30 N31 C23 107.143 1.50 +VFC C24 C23 N31 109.652 1.50 +VFC C24 C23 C5 127.317 3.00 +VFC N31 C23 C5 123.031 3.00 +VFC C23 C5 N3 117.610 2.80 +VFC C23 C5 C6 122.240 2.82 +VFC N3 C5 C6 120.150 1.50 +VFC C5 N3 C1 117.193 1.50 +VFC C5 C6 N4 120.566 1.50 +VFC C5 C6 H6 120.235 1.50 +VFC N4 C6 H6 119.199 1.50 +VFC C6 N4 C2 116.868 1.51 +VFC N4 C2 N7 130.563 2.85 +VFC N4 C2 C1 122.611 3.00 +VFC N7 C2 C1 106.826 1.50 +VFC C2 N7 C8 108.137 1.50 +VFC C2 N7 H7 126.057 3.00 +VFC C8 N7 H7 125.806 1.50 +VFC N7 C8 C9 109.542 1.50 +VFC N7 C8 H8 125.019 1.50 +VFC C9 C8 H8 125.440 1.50 +VFC C8 C9 C1 107.805 3.00 +VFC C8 C9 C10 126.094 1.83 +VFC C1 C9 C10 126.100 3.00 +VFC N3 C1 C2 122.611 3.00 +VFC N3 C1 C9 129.698 3.00 +VFC C2 C1 C9 107.691 3.00 +VFC C9 C10 O11 120.537 2.13 +VFC C9 C10 N12 117.504 2.32 +VFC O11 C10 N12 121.959 1.90 +VFC C10 N12 C13 122.070 2.70 +VFC C10 N12 H12 119.187 1.96 +VFC C13 N12 H12 118.743 3.00 +VFC N12 C13 C22 109.791 3.00 +VFC N12 C13 C14 110.117 2.91 +VFC N12 C13 H13 108.966 1.50 +VFC C22 C13 C14 110.330 3.00 +VFC C22 C13 H13 108.920 1.50 +VFC C14 C13 H13 108.778 1.92 +VFC C13 C22 H221 109.606 1.50 +VFC C13 C22 H222 109.606 1.50 +VFC C13 C22 H223 109.606 1.50 +VFC H221 C22 H222 109.365 1.60 +VFC H221 C22 H223 109.365 1.60 +VFC H222 C22 H223 109.365 1.60 +VFC C13 C14 O21 120.464 2.50 +VFC C13 C14 N15 117.758 3.00 +VFC O21 C14 N15 121.778 1.50 +VFC C14 N15 C17 132.883 3.00 +VFC C14 N15 C16 132.883 3.00 +VFC C17 N15 C16 94.234 1.81 +VFC N15 C17 C18 86.866 1.50 +VFC N15 C17 H171 114.127 3.00 +VFC N15 C17 H172 114.127 3.00 +VFC C18 C17 H171 114.592 1.50 +VFC C18 C17 H172 114.592 1.50 +VFC H171 C17 H172 110.281 3.00 +VFC C17 C18 C16 88.960 3.00 +VFC C17 C18 C19 115.325 3.00 +VFC C17 C18 H18 114.284 1.50 +VFC C16 C18 C19 115.325 3.00 +VFC C16 C18 H18 114.284 1.50 +VFC C19 C18 H18 110.888 3.00 +VFC N15 C16 C18 86.866 1.50 +VFC N15 C16 H161 114.127 3.00 +VFC N15 C16 H162 114.127 3.00 +VFC C18 C16 H161 114.592 1.50 +VFC C18 C16 H162 114.592 1.50 +VFC H161 C16 H162 110.281 3.00 +VFC C18 C19 N20 180.000 3.00 loop_ _chem_comp_tor.comp_id @@ -254,38 +312,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VFC sp2_sp2_2 C24 C23 C5 N3 0.000 5.0 2 -VFC const_sp2_sp2_2 C23 C5 N3 C1 180.000 5.0 2 -VFC const_67 C23 C5 C6 N4 180.000 10.0 2 -VFC const_sp2_sp2_3 C2 C1 N3 C5 0.000 5.0 2 -VFC const_11 C5 C6 N4 C2 0.000 10.0 2 -VFC const_10 N7 C2 N4 C6 180.000 10.0 2 -VFC const_15 N4 C2 N7 C8 180.000 10.0 2 -VFC const_sp2_sp2_5 N3 C1 C2 N4 0.000 5.0 2 -VFC const_17 C9 C8 N7 C2 0.000 10.0 2 -VFC const_22 N7 C8 C9 C10 180.000 10.0 2 -VFC const_28 N3 C1 C9 C10 0.000 10.0 2 -VFC sp2_sp2_7 O11 C10 C9 C8 0.000 5.0 2 -VFC const_42 C26 C28 C29 F32 180.000 10.0 2 -VFC const_58 C25 C27 C29 F32 180.000 10.0 2 -VFC sp2_sp2_11 O11 C10 N12 C13 0.000 5.0 2 -VFC sp2_sp3_13 C10 N12 C13 C22 0.000 10.0 6 -VFC sp3_sp3_19 N12 C13 C22 H221 180.000 10.0 3 -VFC sp2_sp3_19 O21 C14 C13 N12 0.000 10.0 6 -VFC sp2_sp2_13 C13 C14 N15 C17 180.000 5.0 2 -VFC sp2_sp3_4 C14 N15 C17 C18 180.000 10.0 6 -VFC sp2_sp3_28 C14 N15 C16 C18 180.000 10.0 6 -VFC sp3_sp3_3 N15 C17 C18 C19 180.000 10.0 3 -VFC sp3_sp3_11 N15 C16 C18 C19 180.000 10.0 3 -VFC const_45 C24 C26 C28 C29 0.000 10.0 2 -VFC const_49 C25 C24 C26 C28 0.000 10.0 2 -VFC const_62 N31 C23 C24 C26 180.000 10.0 2 -VFC const_29 C26 C24 C25 C27 0.000 10.0 2 -VFC const_53 C24 C25 C27 C29 0.000 10.0 2 -VFC const_34 C24 C25 N30 C33 180.000 10.0 2 -VFC sp2_sp3_7 C25 N30 C33 H331 150.000 10.0 6 -VFC const_38 C33 N30 N31 C23 180.000 10.0 2 -VFC const_39 C24 C23 N31 N30 0.000 10.0 2 +VFC sp2_sp2_1 C24 C23 C5 N3 0.000 5.0 2 +VFC const_0 C23 C5 N3 C1 180.000 0.0 1 +VFC const_1 C23 C5 C6 N4 180.000 0.0 1 +VFC const_2 C2 C1 N3 C5 0.000 0.0 1 +VFC const_3 C5 C6 N4 C2 0.000 0.0 1 +VFC const_4 N7 C2 N4 C6 180.000 0.0 1 +VFC const_5 N4 C2 N7 C8 180.000 0.0 1 +VFC const_6 N3 C1 C2 N4 0.000 0.0 1 +VFC const_7 C9 C8 N7 C2 0.000 0.0 1 +VFC const_8 N7 C8 C9 C10 180.000 0.0 1 +VFC const_9 N3 C1 C9 C10 0.000 0.0 1 +VFC sp2_sp2_2 O11 C10 C9 C8 0.000 5.0 2 +VFC const_10 C26 C28 C29 F32 180.000 0.0 1 +VFC const_11 C25 C27 C29 F32 180.000 0.0 1 +VFC sp2_sp2_3 O11 C10 N12 C13 0.000 5.0 2 +VFC sp2_sp3_1 C10 N12 C13 C22 0.000 20.0 6 +VFC sp3_sp3_1 N12 C13 C22 H221 180.000 10.0 3 +VFC sp2_sp3_2 O21 C14 C13 N12 0.000 20.0 6 +VFC sp2_sp2_4 C13 C14 N15 C17 180.000 5.0 2 +VFC sp2_sp3_3 C14 N15 C17 C18 180.000 20.0 6 +VFC sp2_sp3_4 C14 N15 C16 C18 180.000 20.0 6 +VFC sp3_sp3_2 N15 C17 C18 C19 180.000 10.0 3 +VFC sp3_sp3_3 N15 C16 C18 C19 180.000 10.0 3 +VFC const_12 C24 C26 C28 C29 0.000 0.0 1 +VFC const_13 C25 C24 C26 C28 0.000 0.0 1 +VFC const_14 N31 C23 C24 C26 180.000 0.0 1 +VFC const_15 C26 C24 C25 C27 0.000 0.0 1 +VFC const_16 C24 C25 C27 C29 0.000 0.0 1 +VFC const_17 C24 C25 N30 C33 180.000 0.0 1 +VFC sp2_sp3_5 C25 N30 C33 H331 150.000 20.0 6 +VFC const_18 C33 N30 N31 C23 180.000 0.0 1 +VFC const_19 C24 C23 N31 N30 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -308,46 +366,90 @@ VFC plan-1 C24 0.020 VFC plan-1 C25 0.020 VFC plan-1 C26 0.020 VFC plan-1 C27 0.020 -VFC plan-1 C28 0.020 -VFC plan-1 C29 0.020 VFC plan-1 C33 0.020 -VFC plan-1 C5 0.020 -VFC plan-1 F32 0.020 -VFC plan-1 H26 0.020 -VFC plan-1 H27 0.020 -VFC plan-1 H28 0.020 +VFC plan-1 C5 0.020 VFC plan-1 N30 0.020 VFC plan-1 N31 0.020 -VFC plan-2 C1 0.020 -VFC plan-2 C10 0.020 -VFC plan-2 C2 0.020 +VFC plan-2 C1 0.020 +VFC plan-2 C2 0.020 VFC plan-2 C23 0.020 -VFC plan-2 C5 0.020 -VFC plan-2 C6 0.020 -VFC plan-2 C8 0.020 -VFC plan-2 C9 0.020 -VFC plan-2 H6 0.020 -VFC plan-2 H7 0.020 -VFC plan-2 H8 0.020 -VFC plan-2 N3 0.020 -VFC plan-2 N4 0.020 -VFC plan-2 N7 0.020 +VFC plan-2 C5 0.020 +VFC plan-2 C6 0.020 +VFC plan-2 C9 0.020 +VFC plan-2 H6 0.020 +VFC plan-2 N3 0.020 +VFC plan-2 N4 0.020 +VFC plan-2 N7 0.020 +VFC plan-3 C1 0.020 VFC plan-3 C10 0.020 -VFC plan-3 C9 0.020 -VFC plan-3 N12 0.020 -VFC plan-3 O11 0.020 -VFC plan-4 C10 0.020 -VFC plan-4 C13 0.020 -VFC plan-4 H12 0.020 -VFC plan-4 N12 0.020 -VFC plan-5 C13 0.020 -VFC plan-5 C14 0.020 -VFC plan-5 N15 0.020 -VFC plan-5 O21 0.020 -VFC plan-6 C14 0.020 -VFC plan-6 C16 0.020 -VFC plan-6 C17 0.020 -VFC plan-6 N15 0.020 +VFC plan-3 C2 0.020 +VFC plan-3 C8 0.020 +VFC plan-3 C9 0.020 +VFC plan-3 H7 0.020 +VFC plan-3 H8 0.020 +VFC plan-3 N3 0.020 +VFC plan-3 N4 0.020 +VFC plan-3 N7 0.020 +VFC plan-4 C23 0.020 +VFC plan-4 C24 0.020 +VFC plan-4 C25 0.020 +VFC plan-4 C26 0.020 +VFC plan-4 C27 0.020 +VFC plan-4 C28 0.020 +VFC plan-4 C29 0.020 +VFC plan-4 F32 0.020 +VFC plan-4 H26 0.020 +VFC plan-4 H27 0.020 +VFC plan-4 H28 0.020 +VFC plan-4 N30 0.020 +VFC plan-5 C10 0.020 +VFC plan-5 C9 0.020 +VFC plan-5 N12 0.020 +VFC plan-5 O11 0.020 +VFC plan-6 C10 0.020 +VFC plan-6 C13 0.020 +VFC plan-6 H12 0.020 +VFC plan-6 N12 0.020 +VFC plan-7 C13 0.020 +VFC plan-7 C14 0.020 +VFC plan-7 N15 0.020 +VFC plan-7 O21 0.020 +VFC plan-8 C14 0.020 +VFC plan-8 C16 0.020 +VFC plan-8 C17 0.020 +VFC plan-8 N15 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VFC ring-1 C24 YES +VFC ring-1 C25 YES +VFC ring-1 N30 YES +VFC ring-1 N31 YES +VFC ring-1 C23 YES +VFC ring-2 C5 YES +VFC ring-2 N3 YES +VFC ring-2 C6 YES +VFC ring-2 N4 YES +VFC ring-2 C2 YES +VFC ring-2 C1 YES +VFC ring-3 C2 YES +VFC ring-3 N7 YES +VFC ring-3 C8 YES +VFC ring-3 C9 YES +VFC ring-3 C1 YES +VFC ring-4 C29 YES +VFC ring-4 C28 YES +VFC ring-4 C26 YES +VFC ring-4 C24 YES +VFC ring-4 C27 YES +VFC ring-4 C25 YES +VFC ring-5 N15 NO +VFC ring-5 C17 NO +VFC ring-5 C18 NO +VFC ring-5 C16 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -355,20 +457,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -VFC SMILES ACDLabs 12.01 N#CC5CN(C(=O)C(NC(=O)c2cnc1ncc(nc12)c4nn(c3cc(F)ccc34)C)C)C5 -VFC InChI InChI 1.03 InChI=1S/C22H19FN8O2/c1-11(22(33)31-9-12(6-24)10-31)27-21(32)15-7-25-20-19(15)28-16(8-26-20)18-14-4-3-13(23)5-17(14)30(2)29-18/h3-5,7-8,11-12H,9-10H2,1-2H3,(H,25,26)(H,27,32)/t11-/m1/s1 -VFC InChIKey InChI 1.03 AGTYRXOJPORGGM-LLVKDONJSA-N -VFC SMILES_CANONICAL CACTVS 3.385 C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)c3nn(C)c4cc(F)ccc34)C(=O)N5C[C@H](C5)C#N -VFC SMILES CACTVS 3.385 C[CH](NC(=O)c1c[nH]c2ncc(nc12)c3nn(C)c4cc(F)ccc34)C(=O)N5C[CH](C5)C#N -VFC SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 C[C@H](C(=O)N1CC(C1)C#N)NC(=O)c2c[nH]c3c2nc(cn3)c4c5ccc(cc5n(n4)C)F -VFC SMILES "OpenEye OEToolkits" 1.9.2 CC(C(=O)N1CC(C1)C#N)NC(=O)c2c[nH]c3c2nc(cn3)c4c5ccc(cc5n(n4)C)F +VFC SMILES ACDLabs 12.01 "N#CC5CN(C(=O)C(NC(=O)c2cnc1ncc(nc12)c4nn(c3cc(F)ccc34)C)C)C5" +VFC InChI InChI 1.03 "InChI=1S/C22H19FN8O2/c1-11(22(33)31-9-12(6-24)10-31)27-21(32)15-7-25-20-19(15)28-16(8-26-20)18-14-4-3-13(23)5-17(14)30(2)29-18/h3-5,7-8,11-12H,9-10H2,1-2H3,(H,25,26)(H,27,32)/t11-/m1/s1" +VFC InChIKey InChI 1.03 AGTYRXOJPORGGM-LLVKDONJSA-N +VFC SMILES_CANONICAL CACTVS 3.385 "C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)c3nn(C)c4cc(F)ccc34)C(=O)N5C[C@H](C5)C#N" +VFC SMILES CACTVS 3.385 "C[CH](NC(=O)c1c[nH]c2ncc(nc12)c3nn(C)c4cc(F)ccc34)C(=O)N5C[CH](C5)C#N" +VFC SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H](C(=O)N1CC(C1)C#N)NC(=O)c2c[nH]c3c2nc(cn3)c4c5ccc(cc5n(n4)C)F" +VFC SMILES "OpenEye OEToolkits" 1.9.2 "CC(C(=O)N1CC(C1)C#N)NC(=O)c2c[nH]c3c2nc(cn3)c4c5ccc(cc5n(n4)C)F" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VFC acedrg 243 "dictionary generator" -VFC acedrg_database 11 "data source" -VFC rdkit 2017.03.2 "Chemoinformatics tool" -VFC refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VFC acedrg 326 "dictionary generator" +VFC acedrg_database 12 "data source" +VFC rdkit 2023.03.3 "Chemoinformatics tool" +VFC servalcat 0.4.120 'optimization tool' diff --git a/v/VFN.cif b/v/VFN.cif index 8c05a01c5..c8c87c6d9 100644 --- a/v/VFN.cif +++ b/v/VFN.cif @@ -7,119 +7,169 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VFN VFN ~{N}-[(5-azanyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]ethanamide NON-POLYMER 44 28 . +VFN VFN "~{N}-[(5-azanyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]ethanamide" NON-POLYMER 44 28 . data_comp_VFN loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VFN C15 C CSP 0 -33.660 6.325 36.827 -VFN C23 C CR16 0 -36.807 8.583 32.719 -VFN C24 C CR16 0 -37.765 9.119 33.560 -VFN C11 C CR16 0 -32.113 8.136 36.245 -VFN C13 C CR16 0 -33.516 7.189 34.537 -VFN C10 C CR16 0 -31.572 8.994 35.320 -VFN C14 C CR16 0 -32.961 8.062 33.613 -VFN C22 C CR16 0 -36.113 9.401 31.839 -VFN C25 C CR16 0 -38.043 10.474 33.532 -VFN C12 C CR6 0 -33.090 7.226 35.858 -VFN C9 C CR6 0 -31.980 8.971 33.991 -VFN C21 C CR6 0 -36.381 10.773 31.797 -VFN C26 C CR6 0 -37.354 11.295 32.655 -VFN C5 C CR5 0 -33.727 12.062 34.417 -VFN C2 C CR5 0 -35.390 11.338 35.587 -VFN C17 C C 0 -32.954 11.083 31.458 -VFN C8 C CH2 0 -31.383 9.926 32.981 -VFN C6 C CH2 0 -32.404 12.067 33.724 -VFN C19 C CH2 0 -33.778 12.280 31.035 -VFN N16 N NSP 0 -34.113 5.624 37.618 -VFN N4 N NRD5 0 -34.580 13.018 34.482 -VFN N3 N NRD5 0 -35.668 12.563 35.239 -VFN N1 N NH2 0 -36.131 10.506 36.313 -VFN N7 N N 0 -32.284 11.052 32.655 -VFN O18 O O 0 -32.888 10.141 30.668 -VFN O28 O O2 0 -34.174 10.972 35.097 -VFN S20 S S2 0 -35.487 11.806 30.667 -VFN CL1 CL CL 0 -37.726 12.986 32.646 -VFN H1 H H 0 -36.623 7.660 32.743 -VFN H2 H H 0 -38.232 8.561 34.154 -VFN H3 H H 0 -31.820 8.166 37.139 -VFN H4 H H 0 -34.177 6.577 34.265 -VFN H5 H H 0 -30.910 9.608 35.591 -VFN H6 H H 0 -33.250 8.036 32.716 -VFN H7 H H 0 -35.463 9.036 31.269 -VFN H8 H H 0 -38.697 10.839 34.105 -VFN H9 H H 0 -31.161 9.427 32.168 -VFN H10 H H 0 -30.544 10.285 33.342 -VFN H11 H H 0 -31.720 11.910 34.397 -VFN H12 H H 0 -32.249 12.950 33.347 -VFN H13 H H 0 -33.386 12.673 30.239 -VFN H14 H H 0 -33.785 12.960 31.723 -VFN H15 H H 0 -36.916 10.769 36.619 -VFN H16 H H 0 -35.837 9.693 36.487 +VFN C15 C1 C CSP 0 -5.872 2.159 0.243 +VFN C23 C2 C CR16 0 5.858 -1.124 -0.328 +VFN C24 C3 C CR16 0 6.100 -2.262 0.419 +VFN C11 C4 C CR16 0 -3.736 1.248 1.013 +VFN C13 C5 C CR16 0 -3.766 2.768 -0.843 +VFN C10 C6 C CR16 0 -2.371 1.155 0.910 +VFN C14 C7 C CR16 0 -2.391 2.665 -0.939 +VFN C22 C8 C CR16 0 4.926 -0.197 0.099 +VFN C25 C9 C CR16 0 5.406 -2.472 1.595 +VFN C12 C10 C CR6 0 -4.440 2.057 0.136 +VFN C9 C11 C CR6 0 -1.673 1.856 -0.066 +VFN C21 C12 C CR6 0 4.239 -0.361 1.303 +VFN C26 C13 C CR6 0 4.451 -1.558 2.003 +VFN C5 C14 C CR5 0 -0.990 -1.016 -1.788 +VFN C2 C15 C CR5 0 -3.000 -1.259 -2.506 +VFN C17 C16 C C 0 0.817 -0.323 0.922 +VFN C8 C17 C CH2 0 -0.165 1.743 -0.171 +VFN C6 C18 C CH2 0 0.309 -0.345 -1.508 +VFN C19 C19 C CH2 0 1.487 0.313 2.135 +VFN N16 N1 N NSP 0 -7.009 2.240 0.328 +VFN N4 N2 N N20 0 -1.333 -2.213 -1.496 +VFN N3 N3 N N20 0 -2.641 -2.384 -1.958 +VFN N1 N4 N NH2 0 -4.138 -0.916 -3.085 +VFN N7 N5 N NH0 0 0.327 0.348 -0.174 +VFN O18 O1 O O 0 0.856 -1.550 0.959 +VFN O28 O2 O O 0 -1.992 -0.355 -2.427 +VFN S20 S1 S S2 0 3.074 0.942 1.578 +VFN CL1 CL1 CL CL 0 3.656 -1.883 3.509 +VFN H1 H1 H H 0 6.331 -0.978 -1.129 +VFN H2 H2 H H 0 6.735 -2.892 0.130 +VFN H3 H3 H H 0 -4.191 0.762 1.682 +VFN H4 H4 H H 0 -4.239 3.321 -1.443 +VFN H5 H5 H H 0 -1.899 0.600 1.510 +VFN H6 H6 H H 0 -1.935 3.151 -1.607 +VFN H7 H7 H H 0 4.769 0.570 -0.413 +VFN H8 H8 H H 0 5.566 -3.243 2.108 +VFN H9 H9 H H 0 0.137 2.195 -0.994 +VFN H10 H10 H H 0 0.234 2.227 0.582 +VFN H11 H11 H H 0 1.021 -1.014 -1.535 +VFN H12 H12 H H 0 0.489 0.301 -2.219 +VFN H13 H13 H H 0 0.956 1.047 2.489 +VFN H14 H14 H H 0 1.594 -0.333 2.852 +VFN H15 H15 H H 0 -4.790 -1.498 -3.137 +VFN H16 H16 H H 0 -4.232 -0.109 -3.411 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VFN C15 C(C[6a]C[6a]2)(N) +VFN C23 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|S<2>} +VFN C24 C[6a](C[6a]C[6a]H)2(H){1|Cl<1>,1|C<3>,1|H<1>} +VFN C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +VFN C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +VFN C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +VFN C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +VFN C22 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>} +VFN C25 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<2>} +VFN C12 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +VFN C9 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +VFN C21 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>} +VFN C26 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,2|H<1>} +VFN C5 C[5a](N[5a]N[5a])(O[5a]C[5a])(CHHN){1|N<3>} +VFN C2 C[5a](N[5a]N[5a])(O[5a]C[5a])(NHH){1|C<4>} +VFN C17 C(CHHS)(NCC)(O) +VFN C8 C(C[6a]C[6a]2)(NCC)(H)2 +VFN C6 C(C[5a]N[5a]O[5a])(NCC)(H)2 +VFN C19 C(SC[6a])(CNO)(H)2 +VFN N16 N(CC[6a]) +VFN N4 N[5a](C[5a]O[5a]C)(N[5a]C[5a]){1|N<3>} +VFN N3 N[5a](C[5a]O[5a]N)(N[5a]C[5a]){1|C<4>} +VFN N1 N(C[5a]N[5a]O[5a])(H)2 +VFN N7 N(CC[5a]HH)(CC[6a]HH)(CCO) +VFN O18 O(CCN) +VFN O28 O[5a](C[5a]N[5a]C)(C[5a]N[5a]N) +VFN S20 S(C[6a]C[6a]2)(CCHH) +VFN CL1 Cl(C[6a]C[6a]2) +VFN H1 H(C[6a]C[6a]2) +VFN H2 H(C[6a]C[6a]2) +VFN H3 H(C[6a]C[6a]2) +VFN H4 H(C[6a]C[6a]2) +VFN H5 H(C[6a]C[6a]2) +VFN H6 H(C[6a]C[6a]2) +VFN H7 H(C[6a]C[6a]2) +VFN H8 H(C[6a]C[6a]2) +VFN H9 H(CC[6a]HN) +VFN H10 H(CC[6a]HN) +VFN H11 H(CC[5a]HN) +VFN H12 H(CC[5a]HN) +VFN H13 H(CCHS) +VFN H14 H(CCHS) +VFN H15 H(NC[5a]H) +VFN H16 H(NC[5a]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VFN C26 CL1 SINGLE n 1.731 0.0100 1.731 0.0100 -VFN C21 S20 SINGLE n 1.772 0.0127 1.772 0.0127 -VFN C19 S20 SINGLE n 1.809 0.0191 1.809 0.0191 -VFN C21 C26 DOUBLE y 1.392 0.0143 1.392 0.0143 -VFN C25 C26 SINGLE y 1.382 0.0100 1.382 0.0100 -VFN C22 C21 SINGLE y 1.396 0.0100 1.396 0.0100 -VFN C17 O18 DOUBLE n 1.229 0.0102 1.229 0.0102 -VFN C17 C19 SINGLE n 1.504 0.0139 1.504 0.0139 -VFN C24 C25 DOUBLE y 1.376 0.0127 1.376 0.0127 -VFN C17 N7 SINGLE n 1.359 0.0100 1.359 0.0100 +VFN C26 CL1 SINGLE n 1.733 0.0100 1.733 0.0100 +VFN C21 S20 SINGLE n 1.765 0.0100 1.765 0.0100 +VFN C19 S20 SINGLE n 1.794 0.0100 1.794 0.0100 +VFN C21 C26 DOUBLE y 1.393 0.0116 1.393 0.0116 +VFN C25 C26 SINGLE y 1.384 0.0100 1.384 0.0100 +VFN C22 C21 SINGLE y 1.394 0.0100 1.394 0.0100 +VFN C17 O18 DOUBLE n 1.226 0.0100 1.226 0.0100 +VFN C17 C19 SINGLE n 1.517 0.0117 1.517 0.0117 +VFN C24 C25 DOUBLE y 1.383 0.0100 1.383 0.0100 +VFN C17 N7 SINGLE n 1.361 0.0100 1.361 0.0100 VFN C23 C22 DOUBLE y 1.383 0.0100 1.383 0.0100 -VFN C8 N7 SINGLE n 1.472 0.0100 1.472 0.0100 -VFN C6 N7 SINGLE n 1.471 0.0113 1.471 0.0113 -VFN C23 C24 SINGLE y 1.376 0.0124 1.376 0.0124 -VFN C9 C8 SINGLE n 1.512 0.0100 1.512 0.0100 -VFN C5 C6 SINGLE n 1.492 0.0100 1.492 0.0100 -VFN C14 C9 DOUBLE y 1.386 0.0100 1.386 0.0100 -VFN C10 C9 SINGLE y 1.386 0.0100 1.386 0.0100 -VFN C13 C14 SINGLE y 1.383 0.0100 1.383 0.0100 -VFN C5 O28 SINGLE y 1.362 0.0100 1.362 0.0100 -VFN C5 N4 DOUBLE y 1.281 0.0100 1.281 0.0100 -VFN C2 O28 SINGLE y 1.369 0.0144 1.369 0.0144 -VFN C11 C10 DOUBLE y 1.369 0.0100 1.369 0.0100 -VFN C13 C12 DOUBLE y 1.386 0.0100 1.386 0.0100 -VFN N4 N3 SINGLE y 1.395 0.0133 1.395 0.0133 -VFN C2 N1 SINGLE n 1.330 0.0100 1.330 0.0100 -VFN C2 N3 DOUBLE y 1.303 0.0100 1.303 0.0100 -VFN C11 C12 SINGLE y 1.386 0.0100 1.386 0.0100 -VFN C15 C12 SINGLE n 1.441 0.0112 1.441 0.0112 -VFN C15 N16 TRIPLE n 1.149 0.0200 1.149 0.0200 -VFN C23 H1 SINGLE n 1.082 0.0130 0.942 0.0167 -VFN C24 H2 SINGLE n 1.082 0.0130 0.939 0.0165 -VFN C11 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -VFN C13 H4 SINGLE n 1.082 0.0130 0.941 0.0168 -VFN C10 H5 SINGLE n 1.082 0.0130 0.943 0.0173 -VFN C14 H6 SINGLE n 1.082 0.0130 0.943 0.0173 -VFN C22 H7 SINGLE n 1.082 0.0130 0.938 0.0115 -VFN C25 H8 SINGLE n 1.082 0.0130 0.943 0.0172 -VFN C8 H9 SINGLE n 1.089 0.0100 0.981 0.0161 -VFN C8 H10 SINGLE n 1.089 0.0100 0.981 0.0161 -VFN C6 H11 SINGLE n 1.089 0.0100 0.973 0.0180 -VFN C6 H12 SINGLE n 1.089 0.0100 0.973 0.0180 -VFN C19 H13 SINGLE n 1.089 0.0100 0.970 0.0100 -VFN C19 H14 SINGLE n 1.089 0.0100 0.970 0.0100 -VFN N1 H15 SINGLE n 1.016 0.0100 0.882 0.0200 -VFN N1 H16 SINGLE n 1.016 0.0100 0.882 0.0200 +VFN C8 N7 SINGLE n 1.466 0.0100 1.466 0.0100 +VFN C6 N7 SINGLE n 1.461 0.0200 1.461 0.0200 +VFN C23 C24 SINGLE y 1.385 0.0100 1.385 0.0100 +VFN C9 C8 SINGLE n 1.512 0.0100 1.512 0.0100 +VFN C5 C6 SINGLE n 1.488 0.0100 1.488 0.0100 +VFN C14 C9 DOUBLE y 1.389 0.0100 1.389 0.0100 +VFN C10 C9 SINGLE y 1.389 0.0100 1.389 0.0100 +VFN C13 C14 SINGLE y 1.382 0.0100 1.382 0.0100 +VFN C5 O28 SINGLE y 1.360 0.0100 1.360 0.0100 +VFN C5 N4 DOUBLE y 1.278 0.0100 1.278 0.0100 +VFN C2 O28 SINGLE y 1.358 0.0100 1.358 0.0100 +VFN C11 C10 DOUBLE y 1.372 0.0100 1.372 0.0100 +VFN C13 C12 DOUBLE y 1.386 0.0113 1.386 0.0113 +VFN N4 N3 SINGLE y 1.396 0.0141 1.396 0.0141 +VFN C2 N1 SINGLE n 1.322 0.0137 1.322 0.0137 +VFN C2 N3 DOUBLE y 1.303 0.0100 1.303 0.0100 +VFN C11 C12 SINGLE y 1.386 0.0113 1.386 0.0113 +VFN C15 C12 SINGLE n 1.440 0.0107 1.440 0.0107 +VFN C15 N16 TRIPLE n 1.143 0.0104 1.143 0.0104 +VFN C23 H1 SINGLE n 1.085 0.0150 0.942 0.0188 +VFN C24 H2 SINGLE n 1.085 0.0150 0.940 0.0189 +VFN C11 H3 SINGLE n 1.085 0.0150 0.943 0.0163 +VFN C13 H4 SINGLE n 1.085 0.0150 0.943 0.0163 +VFN C10 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +VFN C14 H6 SINGLE n 1.085 0.0150 0.944 0.0143 +VFN C22 H7 SINGLE n 1.085 0.0150 0.936 0.0137 +VFN C25 H8 SINGLE n 1.085 0.0150 0.940 0.0153 +VFN C8 H9 SINGLE n 1.092 0.0100 0.984 0.0179 +VFN C8 H10 SINGLE n 1.092 0.0100 0.984 0.0179 +VFN C6 H11 SINGLE n 1.092 0.0100 0.977 0.0109 +VFN C6 H12 SINGLE n 1.092 0.0100 0.977 0.0109 +VFN C19 H13 SINGLE n 1.092 0.0100 0.973 0.0100 +VFN C19 H14 SINGLE n 1.092 0.0100 0.973 0.0100 +VFN N1 H15 SINGLE n 1.013 0.0120 0.875 0.0200 +VFN N1 H16 SINGLE n 1.013 0.0120 0.875 0.0200 loop_ _chem_comp_angle.comp_id @@ -128,80 +178,80 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VFN C12 C15 N16 177.968 1.50 -VFN C22 C23 C24 119.860 1.50 -VFN C22 C23 H1 119.969 1.50 -VFN C24 C23 H1 120.171 1.50 -VFN C25 C24 C23 119.823 1.50 -VFN C25 C24 H2 119.968 1.50 -VFN C23 C24 H2 120.210 1.50 -VFN C10 C11 C12 119.789 1.50 -VFN C10 C11 H3 119.843 1.50 -VFN C12 C11 H3 120.368 1.50 -VFN C14 C13 C12 119.789 1.50 -VFN C14 C13 H4 119.843 1.50 -VFN C12 C13 H4 120.368 1.50 -VFN C9 C10 C11 120.926 1.50 -VFN C9 C10 H5 119.523 1.50 -VFN C11 C10 H5 119.551 1.50 -VFN C9 C14 C13 120.926 1.50 -VFN C9 C14 H6 119.523 1.50 -VFN C13 C14 H6 119.551 1.50 -VFN C21 C22 C23 120.115 1.50 -VFN C21 C22 H7 119.713 1.50 -VFN C23 C22 H7 120.172 1.50 -VFN C26 C25 C24 119.283 1.50 -VFN C26 C25 H8 120.168 1.50 -VFN C24 C25 H8 120.550 1.50 -VFN C13 C12 C11 120.058 1.50 -VFN C13 C12 C15 119.971 1.50 -VFN C11 C12 C15 119.971 1.50 -VFN C8 C9 C14 120.744 1.50 -VFN C8 C9 C10 120.744 1.50 -VFN C14 C9 C10 118.513 1.50 -VFN S20 C21 C26 120.223 2.83 -VFN S20 C21 C22 120.223 2.83 -VFN C26 C21 C22 119.554 1.50 -VFN CL1 C26 C21 120.153 1.50 -VFN CL1 C26 C25 118.482 1.50 -VFN C21 C26 C25 121.365 1.50 -VFN C6 C5 O28 121.598 1.50 -VFN C6 C5 N4 127.630 3.00 -VFN O28 C5 N4 110.772 1.50 -VFN O28 C2 N1 121.604 1.50 -VFN O28 C2 N3 110.987 1.50 -VFN N1 C2 N3 127.409 2.48 -VFN O18 C17 C19 119.589 1.50 -VFN O18 C17 N7 121.953 2.26 -VFN C19 C17 N7 118.458 1.76 -VFN N7 C8 C9 113.064 1.52 -VFN N7 C8 H9 108.852 1.50 -VFN N7 C8 H10 108.852 1.50 -VFN C9 C8 H9 108.961 1.50 -VFN C9 C8 H10 108.961 1.50 -VFN H9 C8 H10 107.928 1.50 -VFN N7 C6 C5 112.515 2.05 -VFN N7 C6 H11 108.746 1.50 -VFN N7 C6 H12 108.746 1.50 -VFN C5 C6 H11 108.233 2.01 -VFN C5 C6 H12 108.233 2.01 -VFN H11 C6 H12 107.966 1.50 -VFN S20 C19 C17 111.968 3.00 -VFN S20 C19 H13 109.066 1.50 -VFN S20 C19 H14 109.066 1.50 -VFN C17 C19 H13 109.591 1.50 -VFN C17 C19 H14 109.591 1.50 -VFN H13 C19 H14 107.945 1.50 -VFN C5 N4 N3 106.072 1.50 -VFN N4 N3 C2 105.378 1.50 -VFN C2 N1 H15 119.900 1.50 -VFN C2 N1 H16 119.900 1.50 -VFN H15 N1 H16 120.200 2.47 -VFN C17 N7 C8 121.331 3.00 -VFN C17 N7 C6 122.067 2.87 -VFN C8 N7 C6 116.601 1.50 -VFN C5 O28 C2 106.791 1.75 -VFN C21 S20 C19 120.000 3.00 +VFN C12 C15 N16 180.000 3.00 +VFN C22 C23 C24 120.307 1.50 +VFN C22 C23 H1 119.745 1.50 +VFN C24 C23 H1 119.948 1.50 +VFN C25 C24 C23 120.299 1.50 +VFN C25 C24 H2 119.718 1.50 +VFN C23 C24 H2 119.984 1.50 +VFN C10 C11 C12 119.763 1.50 +VFN C10 C11 H3 119.880 1.50 +VFN C12 C11 H3 120.357 1.50 +VFN C14 C13 C12 119.763 1.50 +VFN C14 C13 H4 119.880 1.50 +VFN C12 C13 H4 120.357 1.50 +VFN C9 C10 C11 120.913 1.50 +VFN C9 C10 H5 119.530 1.50 +VFN C11 C10 H5 119.557 1.50 +VFN C9 C14 C13 120.913 1.50 +VFN C9 C14 H6 119.530 1.50 +VFN C13 C14 H6 119.557 1.50 +VFN C21 C22 C23 120.519 1.50 +VFN C21 C22 H7 119.492 1.50 +VFN C23 C22 H7 119.989 1.50 +VFN C26 C25 C24 119.763 1.50 +VFN C26 C25 H8 119.935 1.50 +VFN C24 C25 H8 120.302 1.50 +VFN C13 C12 C11 120.087 1.50 +VFN C13 C12 C15 119.957 1.50 +VFN C11 C12 C15 119.957 1.50 +VFN C8 C9 C14 120.719 1.50 +VFN C8 C9 C10 120.719 1.50 +VFN C14 C9 C10 118.562 1.50 +VFN S20 C21 C26 120.693 3.00 +VFN S20 C21 C22 121.839 3.00 +VFN C26 C21 C22 117.468 1.50 +VFN CL1 C26 C21 119.817 1.50 +VFN CL1 C26 C25 118.537 1.50 +VFN C21 C26 C25 121.646 1.50 +VFN C6 C5 O28 121.073 1.50 +VFN C6 C5 N4 127.882 3.00 +VFN O28 C5 N4 111.045 1.50 +VFN O28 C2 N1 119.111 1.50 +VFN O28 C2 N3 111.036 3.00 +VFN N1 C2 N3 129.853 1.50 +VFN O18 C17 C19 120.223 3.00 +VFN O18 C17 N7 121.546 3.00 +VFN C19 C17 N7 118.231 3.00 +VFN N7 C8 C9 113.155 2.48 +VFN N7 C8 H9 108.784 1.50 +VFN N7 C8 H10 108.784 1.50 +VFN C9 C8 H9 108.995 1.50 +VFN C9 C8 H10 108.995 1.50 +VFN H9 C8 H10 107.886 1.50 +VFN N7 C6 C5 111.325 3.00 +VFN N7 C6 H11 108.884 1.50 +VFN N7 C6 H12 108.884 1.50 +VFN C5 C6 H11 108.889 1.50 +VFN C5 C6 H12 108.889 1.50 +VFN H11 C6 H12 107.914 1.50 +VFN S20 C19 C17 111.458 3.00 +VFN S20 C19 H13 109.351 3.00 +VFN S20 C19 H14 109.351 3.00 +VFN C17 C19 H13 109.910 3.00 +VFN C17 C19 H14 109.910 3.00 +VFN H13 C19 H14 108.257 2.28 +VFN C5 N4 N3 106.253 1.50 +VFN N4 N3 C2 106.851 3.00 +VFN C2 N1 H15 119.637 1.50 +VFN C2 N1 H16 119.637 1.50 +VFN H15 N1 H16 120.726 3.00 +VFN C17 N7 C8 121.784 3.00 +VFN C17 N7 C6 121.686 3.00 +VFN C8 N7 C6 116.531 1.50 +VFN C5 O28 C2 104.814 1.50 +VFN C21 S20 C19 102.396 2.69 loop_ _chem_comp_tor.comp_id @@ -213,33 +263,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VFN other_tor_1 N16 C15 C12 C13 90.000 10.0 1 -VFN sp2_sp3_20 C14 C9 C8 N7 -90.000 10.0 6 -VFN const_32 S20 C21 C26 CL1 0.000 10.0 2 -VFN sp2_sp2_1 C26 C21 S20 C19 180.000 5.0 2 -VFN sp2_sp3_26 O28 C5 C6 N7 -90.000 10.0 6 -VFN const_53 C6 C5 N4 N3 180.000 10.0 2 -VFN const_42 C6 C5 O28 C2 180.000 10.0 2 -VFN const_46 N1 C2 N3 N4 180.000 10.0 2 -VFN sp2_sp2_7 O28 C2 N1 H15 180.000 5.0 2 -VFN const_44 N1 C2 O28 C5 180.000 10.0 2 -VFN sp2_sp3_2 O18 C17 C19 S20 120.000 10.0 6 -VFN sp2_sp2_5 O18 C17 N7 C8 0.000 5.0 2 -VFN sp2_sp3_8 C17 N7 C8 C9 120.000 10.0 6 -VFN sp2_sp3_14 C17 N7 C6 C5 120.000 10.0 6 -VFN sp3_sp3_1 C17 C19 S20 C21 180.000 10.0 3 -VFN const_48 C22 C23 C24 C25 0.000 10.0 2 -VFN const_21 C21 C22 C23 C24 0.000 10.0 2 -VFN const_47 C2 N3 N4 C5 0.000 10.0 2 -VFN const_37 C23 C24 C25 C26 0.000 10.0 2 -VFN const_sp2_sp2_1 C9 C10 C11 C12 0.000 5.0 2 -VFN const_55 C10 C11 C12 C15 180.000 10.0 2 -VFN const_13 C12 C13 C14 C9 0.000 10.0 2 -VFN const_19 C15 C12 C13 C14 180.000 10.0 2 -VFN const_sp2_sp2_6 C11 C10 C9 C8 180.000 5.0 2 -VFN const_10 C13 C14 C9 C8 180.000 10.0 2 -VFN const_27 S20 C21 C22 C23 180.000 10.0 2 -VFN const_34 C24 C25 C26 CL1 180.000 10.0 2 +VFN sp2_sp3_1 C14 C9 C8 N7 -90.000 20.0 6 +VFN const_0 S20 C21 C26 CL1 0.000 0.0 1 +VFN sp2_sp2_1 C26 C21 S20 C19 180.000 5.0 2 +VFN sp2_sp3_2 O28 C5 C6 N7 -90.000 20.0 6 +VFN const_1 C6 C5 N4 N3 180.000 0.0 1 +VFN const_2 C6 C5 O28 C2 180.000 0.0 1 +VFN const_3 N1 C2 N3 N4 180.000 0.0 1 +VFN sp2_sp2_2 O28 C2 N1 H15 180.000 5.0 2 +VFN const_4 N1 C2 O28 C5 180.000 0.0 1 +VFN sp2_sp3_3 O18 C17 C19 S20 120.000 20.0 6 +VFN sp2_sp2_3 O18 C17 N7 C8 0.000 5.0 2 +VFN sp2_sp3_4 C17 N7 C8 C9 120.000 20.0 6 +VFN sp2_sp3_5 C17 N7 C6 C5 120.000 20.0 6 +VFN sp2_sp3_6 C17 C19 S20 C21 180.000 20.0 3 +VFN const_5 C22 C23 C24 C25 0.000 0.0 1 +VFN const_6 C21 C22 C23 C24 0.000 0.0 1 +VFN const_7 C2 N3 N4 C5 0.000 0.0 1 +VFN const_8 C23 C24 C25 C26 0.000 0.0 1 +VFN const_9 C9 C10 C11 C12 0.000 0.0 1 +VFN const_10 C10 C11 C12 C15 180.000 0.0 1 +VFN const_11 C12 C13 C14 C9 0.000 0.0 1 +VFN const_12 C15 C12 C13 C14 180.000 0.0 1 +VFN const_13 C11 C10 C9 C8 180.000 0.0 1 +VFN const_14 C13 C14 C9 C8 180.000 0.0 1 +VFN const_15 S20 C21 C22 C23 180.000 0.0 1 +VFN const_16 C24 C25 C26 CL1 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -252,12 +301,12 @@ VFN plan-1 C12 0.020 VFN plan-1 C13 0.020 VFN plan-1 C14 0.020 VFN plan-1 C15 0.020 -VFN plan-1 C8 0.020 -VFN plan-1 C9 0.020 -VFN plan-1 H3 0.020 -VFN plan-1 H4 0.020 -VFN plan-1 H5 0.020 -VFN plan-1 H6 0.020 +VFN plan-1 C8 0.020 +VFN plan-1 C9 0.020 +VFN plan-1 H3 0.020 +VFN plan-1 H4 0.020 +VFN plan-1 H5 0.020 +VFN plan-1 H6 0.020 VFN plan-2 C21 0.020 VFN plan-2 C22 0.020 VFN plan-2 C23 0.020 @@ -265,30 +314,53 @@ VFN plan-2 C24 0.020 VFN plan-2 C25 0.020 VFN plan-2 C26 0.020 VFN plan-2 CL1 0.020 -VFN plan-2 H1 0.020 -VFN plan-2 H2 0.020 -VFN plan-2 H7 0.020 -VFN plan-2 H8 0.020 +VFN plan-2 H1 0.020 +VFN plan-2 H2 0.020 +VFN plan-2 H7 0.020 +VFN plan-2 H8 0.020 VFN plan-2 S20 0.020 -VFN plan-3 C2 0.020 -VFN plan-3 C5 0.020 -VFN plan-3 C6 0.020 -VFN plan-3 N1 0.020 -VFN plan-3 N3 0.020 -VFN plan-3 N4 0.020 +VFN plan-3 C2 0.020 +VFN plan-3 C5 0.020 +VFN plan-3 C6 0.020 +VFN plan-3 N1 0.020 +VFN plan-3 N3 0.020 +VFN plan-3 N4 0.020 VFN plan-3 O28 0.020 VFN plan-4 C17 0.020 VFN plan-4 C19 0.020 -VFN plan-4 N7 0.020 +VFN plan-4 N7 0.020 VFN plan-4 O18 0.020 -VFN plan-5 C2 0.020 +VFN plan-5 C2 0.020 VFN plan-5 H15 0.020 VFN plan-5 H16 0.020 -VFN plan-5 N1 0.020 +VFN plan-5 N1 0.020 VFN plan-6 C17 0.020 -VFN plan-6 C6 0.020 -VFN plan-6 C8 0.020 -VFN plan-6 N7 0.020 +VFN plan-6 C6 0.020 +VFN plan-6 C8 0.020 +VFN plan-6 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VFN ring-1 C11 YES +VFN ring-1 C13 YES +VFN ring-1 C10 YES +VFN ring-1 C14 YES +VFN ring-1 C12 YES +VFN ring-1 C9 YES +VFN ring-2 C23 YES +VFN ring-2 C24 YES +VFN ring-2 C22 YES +VFN ring-2 C25 YES +VFN ring-2 C21 YES +VFN ring-2 C26 YES +VFN ring-3 C5 YES +VFN ring-3 C2 YES +VFN ring-3 N4 YES +VFN ring-3 N3 YES +VFN ring-3 O28 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -296,19 +368,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -VFN InChI InChI 1.03 InChI=1S/C19H16ClN5O2S/c20-15-3-1-2-4-16(15)28-12-18(26)25(11-17-23-24-19(22)27-17)10-14-7-5-13(9-21)6-8-14/h1-8H,10-12H2,(H2,22,24) -VFN InChIKey InChI 1.03 DDHNQWBEECYOFY-UHFFFAOYSA-N -VFN SMILES_CANONICAL CACTVS 3.385 Nc1oc(CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl)nn1 -VFN SMILES CACTVS 3.385 Nc1oc(CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl)nn1 -VFN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1ccc(c(c1)SCC(=O)N(Cc2ccc(cc2)C#N)Cc3nnc(o3)N)Cl -VFN SMILES "OpenEye OEToolkits" 2.0.7 c1ccc(c(c1)SCC(=O)N(Cc2ccc(cc2)C#N)Cc3nnc(o3)N)Cl +VFN InChI InChI 1.03 "InChI=1S/C19H16ClN5O2S/c20-15-3-1-2-4-16(15)28-12-18(26)25(11-17-23-24-19(22)27-17)10-14-7-5-13(9-21)6-8-14/h1-8H,10-12H2,(H2,22,24)" +VFN InChIKey InChI 1.03 DDHNQWBEECYOFY-UHFFFAOYSA-N +VFN SMILES_CANONICAL CACTVS 3.385 "Nc1oc(CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl)nn1" +VFN SMILES CACTVS 3.385 "Nc1oc(CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl)nn1" +VFN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)SCC(=O)N(Cc2ccc(cc2)C#N)Cc3nnc(o3)N)Cl" +VFN SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)SCC(=O)N(Cc2ccc(cc2)C#N)Cc3nnc(o3)N)Cl" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VFN acedrg 243 "dictionary generator" -VFN acedrg_database 11 "data source" -VFN rdkit 2017.03.2 "Chemoinformatics tool" -VFN refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VFN acedrg 326 "dictionary generator" +VFN acedrg_database 12 "data source" +VFN rdkit 2023.03.3 "Chemoinformatics tool" +VFN servalcat 0.4.120 'optimization tool' diff --git a/v/VFT.cif b/v/VFT.cif index b16926440..7e8939ff3 100644 --- a/v/VFT.cif +++ b/v/VFT.cif @@ -7,119 +7,169 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VFT VFT 2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-(1~{H}-imidazol-4-ylmethyl)ethanamide NON-POLYMER 44 27 . +VFT VFT "2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-(1~{H}-imidazol-4-ylmethyl)ethanamide" NON-POLYMER 44 27 . data_comp_VFT loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VFT C26 C CSP 0 -112.176 32.502 -52.661 -VFT C5 C CR16 0 -106.826 31.715 -51.153 -VFT C4 C CR16 0 -106.469 32.074 -52.440 -VFT C22 C CR16 0 -112.059 34.377 -51.087 -VFT C24 C CR16 0 -110.550 32.524 -50.826 -VFT C21 C CR16 0 -111.498 34.984 -49.990 -VFT C25 C CR16 0 -109.991 33.148 -49.721 -VFT C6 C CR16 0 -106.355 32.440 -50.069 -VFT C3 C CR16 0 -105.640 33.160 -52.661 -VFT C15 C CR15 0 -109.166 37.490 -51.705 -VFT C17 C CR15 0 -108.204 35.730 -52.551 -VFT C23 C CR6 0 -111.588 33.141 -51.512 -VFT C20 C CR6 0 -110.460 34.382 -49.287 -VFT C7 C CR6 0 -105.507 33.533 -50.275 -VFT C2 C CR6 0 -105.166 33.887 -51.583 -VFT C14 C CR5 0 -108.656 36.732 -50.695 -VFT C10 C C 0 -107.376 35.247 -47.945 -VFT C19 C CH2 0 -109.844 35.065 -48.085 -VFT C13 C CH2 0 -108.716 36.970 -49.218 -VFT C9 C CH2 0 -106.052 35.799 -48.430 -VFT N27 N NSP 0 -112.628 32.020 -53.602 -VFT N18 N NRD5 0 -108.054 35.614 -51.244 -VFT N16 N NR5 0 -108.866 36.842 -52.874 -VFT N12 N N 0 -108.570 35.753 -48.392 -VFT O11 O O 0 -107.341 34.347 -47.106 -VFT S8 S S2 0 -104.925 34.463 -48.886 -VFT CL1 CL CL 0 -104.130 35.240 -51.893 -VFT H1 H H 0 -107.391 30.974 -51.010 -VFT H2 H H 0 -106.790 31.579 -53.170 -VFT H3 H H 0 -112.762 34.801 -51.546 -VFT H4 H H 0 -110.225 31.687 -51.107 -VFT H5 H H 0 -111.822 35.823 -49.708 -VFT H6 H H 0 -109.287 32.728 -49.256 -VFT H7 H H 0 -106.597 32.196 -49.196 -VFT H8 H H 0 -105.396 33.404 -53.538 -VFT H9 H H 0 -109.633 38.309 -51.631 -VFT H10 H H 0 -107.884 35.109 -53.176 -VFT H11 H H 0 -109.703 34.395 -47.384 -VFT H12 H H 0 -110.482 35.723 -47.736 -VFT H13 H H 0 -109.576 37.389 -49.011 -VFT H14 H H 0 -108.021 37.612 -48.971 -VFT H15 H H 0 -105.645 36.334 -47.732 -VFT H16 H H 0 -106.179 36.365 -49.206 -VFT H18 H H 0 -109.070 37.112 -53.666 +VFT C26 C1 C CSP 0 -111.186 30.975 -51.709 +VFT C5 C2 C CR16 0 -106.513 31.894 -52.480 +VFT C4 C3 C CR16 0 -106.503 32.788 -53.521 +VFT C22 C4 C CR16 0 -111.288 33.317 -51.005 +VFT C24 C5 C CR16 0 -110.031 31.748 -49.695 +VFT C21 C6 C CR16 0 -110.949 34.316 -50.127 +VFT C25 C7 C CR16 0 -109.696 32.762 -48.818 +VFT C6 C8 C CR16 0 -106.106 32.288 -51.219 +VFT C3 C9 C CR16 0 -106.111 34.095 -53.304 +VFT C15 C10 C CR15 0 -109.617 38.073 -51.147 +VFT C17 C11 C CR15 0 -108.920 36.504 -52.465 +VFT C23 C12 C CR6 0 -110.830 32.026 -50.791 +VFT C20 C13 C CR6 0 -110.141 34.064 -49.024 +VFT C7 C14 C CR6 0 -105.769 33.614 -50.949 +VFT C2 C15 C CR6 0 -105.727 34.497 -52.037 +VFT C14 C16 C CR5 0 -108.880 37.172 -50.431 +VFT C10 C17 C C 0 -107.315 35.166 -48.023 +VFT C19 C18 C CH2 0 -109.779 35.175 -48.058 +VFT C13 C19 C CH2 0 -108.551 37.189 -48.972 +VFT C9 C20 C CH2 0 -105.916 35.402 -48.588 +VFT N27 N1 N NSP 0 -111.468 30.141 -52.438 +VFT N18 N2 N N20 0 -108.450 36.203 -51.263 +VFT N16 N3 N NH1 0 -109.634 37.631 -52.446 +VFT N12 N4 N NH0 0 -108.481 35.828 -48.329 +VFT O11 O1 O O 0 -107.295 34.310 -47.141 +VFT S8 S1 S S2 0 -105.288 33.861 -49.265 +VFT CL1 CL1 CL CL 0 -105.240 36.150 -51.848 +VFT H1 H1 H H 0 -106.780 31.003 -52.628 +VFT H2 H2 H H 0 -106.762 32.513 -54.381 +VFT H3 H3 H H 0 -111.832 33.511 -51.750 +VFT H4 H4 H H 0 -109.716 30.872 -49.543 +VFT H5 H5 H H 0 -111.263 35.193 -50.280 +VFT H6 H6 H H 0 -109.150 32.570 -48.072 +VFT H7 H7 H H 0 -106.141 31.676 -50.511 +VFT H8 H8 H H 0 -106.102 34.711 -54.014 +VFT H9 H9 H H 0 -110.043 38.856 -50.828 +VFT H10 H10 H H 0 -108.768 35.985 -53.246 +VFT H11 H11 H H 0 -109.762 34.806 -47.146 +VFT H12 H12 H H 0 -110.495 35.853 -48.078 +VFT H13 H13 H H 0 -109.222 37.726 -48.509 +VFT H14 H14 H H 0 -107.695 37.641 -48.853 +VFT H15 H15 H H 0 -105.906 36.101 -49.262 +VFT H16 H16 H H 0 -105.328 35.680 -47.865 +VFT H18 H18 H H 0 -110.042 38.022 -53.131 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VFT C26 C(C[6a]C[6a]2)(N) +VFT C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|S<2>} +VFT C4 C[6a](C[6a]C[6a]H)2(H){1|Cl<1>,1|C<3>,1|H<1>} +VFT C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +VFT C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +VFT C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +VFT C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +VFT C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>} +VFT C3 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<2>} +VFT C15 C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|H<1>} +VFT C17 C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +VFT C23 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +VFT C20 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +VFT C7 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>} +VFT C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,2|H<1>} +VFT C14 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHHN){2|H<1>} +VFT C10 C(CHHS)(NCC)(O) +VFT C19 C(C[6a]C[6a]2)(NCC)(H)2 +VFT C13 C(C[5a]C[5a]N[5a])(NCC)(H)2 +VFT C9 C(SC[6a])(CNO)(H)2 +VFT N27 N(CC[6a]) +VFT N18 N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){2|H<1>} +VFT N16 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>} +VFT N12 N(CC[5a]HH)(CC[6a]HH)(CCO) +VFT O11 O(CCN) +VFT S8 S(C[6a]C[6a]2)(CCHH) +VFT CL1 Cl(C[6a]C[6a]2) +VFT H1 H(C[6a]C[6a]2) +VFT H2 H(C[6a]C[6a]2) +VFT H3 H(C[6a]C[6a]2) +VFT H4 H(C[6a]C[6a]2) +VFT H5 H(C[6a]C[6a]2) +VFT H6 H(C[6a]C[6a]2) +VFT H7 H(C[6a]C[6a]2) +VFT H8 H(C[6a]C[6a]2) +VFT H9 H(C[5a]C[5a]N[5a]) +VFT H10 H(C[5a]N[5a]2) +VFT H11 H(CC[6a]HN) +VFT H12 H(CC[6a]HN) +VFT H13 H(CC[5a]HN) +VFT H14 H(CC[5a]HN) +VFT H15 H(CCHS) +VFT H16 H(CCHS) +VFT H18 H(N[5a]C[5a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VFT C17 N18 DOUBLE y 1.320 0.0100 1.320 0.0100 -VFT C17 N16 SINGLE y 1.335 0.0100 1.335 0.0100 -VFT C26 N27 TRIPLE n 1.149 0.0200 1.149 0.0200 -VFT C14 N18 SINGLE y 1.382 0.0100 1.382 0.0100 -VFT C15 N16 SINGLE y 1.370 0.0100 1.370 0.0100 -VFT C5 C4 DOUBLE y 1.376 0.0124 1.376 0.0124 -VFT C4 C3 SINGLE y 1.376 0.0127 1.376 0.0127 -VFT C5 C6 SINGLE y 1.383 0.0100 1.383 0.0100 -VFT C26 C23 SINGLE n 1.441 0.0112 1.441 0.0112 -VFT C24 C23 SINGLE y 1.386 0.0100 1.386 0.0100 -VFT C24 C25 DOUBLE y 1.383 0.0100 1.383 0.0100 -VFT C3 C2 DOUBLE y 1.382 0.0100 1.382 0.0100 -VFT C6 C7 DOUBLE y 1.396 0.0100 1.396 0.0100 -VFT C15 C14 DOUBLE y 1.362 0.0100 1.362 0.0100 -VFT C14 C13 SINGLE n 1.495 0.0100 1.495 0.0100 -VFT C22 C23 DOUBLE y 1.386 0.0100 1.386 0.0100 -VFT C25 C20 SINGLE y 1.386 0.0100 1.386 0.0100 -VFT C7 C2 SINGLE y 1.392 0.0143 1.392 0.0143 -VFT C2 CL1 SINGLE n 1.731 0.0100 1.731 0.0100 -VFT C7 S8 SINGLE n 1.772 0.0127 1.772 0.0127 -VFT C13 N12 SINGLE n 1.470 0.0107 1.470 0.0107 -VFT C22 C21 SINGLE y 1.369 0.0100 1.369 0.0100 -VFT C9 S8 SINGLE n 1.809 0.0191 1.809 0.0191 -VFT C10 C9 SINGLE n 1.504 0.0139 1.504 0.0139 -VFT C21 C20 DOUBLE y 1.386 0.0100 1.386 0.0100 +VFT C17 N18 DOUBLE y 1.325 0.0108 1.325 0.0108 +VFT C17 N16 SINGLE y 1.335 0.0127 1.335 0.0127 +VFT C26 N27 TRIPLE n 1.143 0.0104 1.143 0.0104 +VFT C14 N18 SINGLE y 1.344 0.0200 1.344 0.0200 +VFT C15 N16 SINGLE y 1.373 0.0100 1.373 0.0100 +VFT C5 C4 DOUBLE y 1.376 0.0151 1.376 0.0151 +VFT C4 C3 SINGLE y 1.383 0.0100 1.383 0.0100 +VFT C5 C6 SINGLE y 1.383 0.0100 1.383 0.0100 +VFT C26 C23 SINGLE n 1.440 0.0107 1.440 0.0107 +VFT C24 C23 SINGLE y 1.386 0.0113 1.386 0.0113 +VFT C24 C25 DOUBLE y 1.382 0.0100 1.382 0.0100 +VFT C3 C2 DOUBLE y 1.384 0.0100 1.384 0.0100 +VFT C6 C7 DOUBLE y 1.394 0.0100 1.394 0.0100 +VFT C15 C14 DOUBLE y 1.366 0.0147 1.366 0.0147 +VFT C14 C13 SINGLE n 1.494 0.0104 1.494 0.0104 +VFT C22 C23 DOUBLE y 1.386 0.0113 1.386 0.0113 +VFT C25 C20 SINGLE y 1.389 0.0100 1.389 0.0100 +VFT C7 C2 SINGLE y 1.393 0.0116 1.393 0.0116 +VFT C2 CL1 SINGLE n 1.733 0.0100 1.733 0.0100 +VFT C7 S8 SINGLE n 1.765 0.0100 1.765 0.0100 +VFT C13 N12 SINGLE n 1.461 0.0200 1.461 0.0200 +VFT C22 C21 SINGLE y 1.372 0.0100 1.372 0.0100 +VFT C9 S8 SINGLE n 1.794 0.0100 1.794 0.0100 +VFT C10 C9 SINGLE n 1.517 0.0117 1.517 0.0117 +VFT C21 C20 DOUBLE y 1.389 0.0100 1.389 0.0100 VFT C20 C19 SINGLE n 1.512 0.0100 1.512 0.0100 -VFT C10 N12 SINGLE n 1.359 0.0100 1.359 0.0100 -VFT C19 N12 SINGLE n 1.472 0.0100 1.472 0.0100 -VFT C10 O11 DOUBLE n 1.229 0.0102 1.229 0.0102 -VFT C5 H1 SINGLE n 1.082 0.0130 0.942 0.0167 -VFT C4 H2 SINGLE n 1.082 0.0130 0.939 0.0165 -VFT C22 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -VFT C24 H4 SINGLE n 1.082 0.0130 0.941 0.0168 -VFT C21 H5 SINGLE n 1.082 0.0130 0.943 0.0173 -VFT C25 H6 SINGLE n 1.082 0.0130 0.943 0.0173 -VFT C6 H7 SINGLE n 1.082 0.0130 0.938 0.0115 -VFT C3 H8 SINGLE n 1.082 0.0130 0.943 0.0172 -VFT C15 H9 SINGLE n 1.082 0.0130 0.945 0.0191 -VFT C17 H10 SINGLE n 1.082 0.0130 0.937 0.0200 -VFT C19 H11 SINGLE n 1.089 0.0100 0.981 0.0161 -VFT C19 H12 SINGLE n 1.089 0.0100 0.981 0.0161 -VFT C13 H13 SINGLE n 1.089 0.0100 0.979 0.0148 -VFT C13 H14 SINGLE n 1.089 0.0100 0.979 0.0148 -VFT C9 H15 SINGLE n 1.089 0.0100 0.970 0.0100 -VFT C9 H16 SINGLE n 1.089 0.0100 0.970 0.0100 -VFT N16 H18 SINGLE n 1.016 0.0100 0.861 0.0200 +VFT C10 N12 SINGLE n 1.361 0.0100 1.361 0.0100 +VFT C19 N12 SINGLE n 1.466 0.0100 1.466 0.0100 +VFT C10 O11 DOUBLE n 1.226 0.0100 1.226 0.0100 +VFT C5 H1 SINGLE n 1.085 0.0150 0.942 0.0188 +VFT C4 H2 SINGLE n 1.085 0.0150 0.940 0.0189 +VFT C22 H3 SINGLE n 1.085 0.0150 0.943 0.0163 +VFT C24 H4 SINGLE n 1.085 0.0150 0.943 0.0163 +VFT C21 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +VFT C25 H6 SINGLE n 1.085 0.0150 0.944 0.0143 +VFT C6 H7 SINGLE n 1.085 0.0150 0.936 0.0137 +VFT C3 H8 SINGLE n 1.085 0.0150 0.940 0.0153 +VFT C15 H9 SINGLE n 1.085 0.0150 0.947 0.0100 +VFT C17 H10 SINGLE n 1.085 0.0150 0.950 0.0200 +VFT C19 H11 SINGLE n 1.092 0.0100 0.984 0.0179 +VFT C19 H12 SINGLE n 1.092 0.0100 0.984 0.0179 +VFT C13 H13 SINGLE n 1.092 0.0100 0.976 0.0111 +VFT C13 H14 SINGLE n 1.092 0.0100 0.976 0.0111 +VFT C9 H15 SINGLE n 1.092 0.0100 0.973 0.0100 +VFT C9 H16 SINGLE n 1.092 0.0100 0.973 0.0100 +VFT N16 H18 SINGLE n 1.013 0.0120 0.888 0.0200 loop_ _chem_comp_angle.comp_id @@ -128,81 +178,81 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VFT N27 C26 C23 177.968 1.50 -VFT C4 C5 C6 119.860 1.50 -VFT C4 C5 H1 120.171 1.50 -VFT C6 C5 H1 119.969 1.50 -VFT C5 C4 C3 119.823 1.50 -VFT C5 C4 H2 120.210 1.50 -VFT C3 C4 H2 119.968 1.50 -VFT C23 C22 C21 119.789 1.50 -VFT C23 C22 H3 120.368 1.50 -VFT C21 C22 H3 119.843 1.50 -VFT C23 C24 C25 119.789 1.50 -VFT C23 C24 H4 120.368 1.50 -VFT C25 C24 H4 119.843 1.50 -VFT C22 C21 C20 120.926 1.50 -VFT C22 C21 H5 119.551 1.50 -VFT C20 C21 H5 119.523 1.50 -VFT C24 C25 C20 120.926 1.50 -VFT C24 C25 H6 119.551 1.50 -VFT C20 C25 H6 119.523 1.50 -VFT C5 C6 C7 120.115 1.50 -VFT C5 C6 H7 120.172 1.50 -VFT C7 C6 H7 119.713 1.50 -VFT C4 C3 C2 119.283 1.50 -VFT C4 C3 H8 120.550 1.50 -VFT C2 C3 H8 120.168 1.50 -VFT N16 C15 C14 106.632 1.50 -VFT N16 C15 H9 125.831 2.21 -VFT C14 C15 H9 127.537 1.50 -VFT N18 C17 N16 111.695 1.50 -VFT N18 C17 H10 124.304 1.50 -VFT N16 C17 H10 124.008 1.50 -VFT C26 C23 C24 119.971 1.50 -VFT C26 C23 C22 119.971 1.50 -VFT C24 C23 C22 120.058 1.50 -VFT C25 C20 C21 118.513 1.50 -VFT C25 C20 C19 120.744 1.50 -VFT C21 C20 C19 120.744 1.50 -VFT C6 C7 C2 119.554 1.50 -VFT C6 C7 S8 120.223 2.83 -VFT C2 C7 S8 120.223 2.83 -VFT C3 C2 C7 121.365 1.50 -VFT C3 C2 CL1 118.482 1.50 -VFT C7 C2 CL1 120.153 1.50 -VFT N18 C14 C15 108.634 1.50 -VFT N18 C14 C13 121.758 1.99 -VFT C15 C14 C13 129.608 2.45 -VFT C9 C10 N12 118.458 1.76 -VFT C9 C10 O11 119.589 1.50 -VFT N12 C10 O11 121.953 2.26 -VFT C20 C19 N12 113.064 1.52 -VFT C20 C19 H11 108.961 1.50 -VFT C20 C19 H12 108.961 1.50 -VFT N12 C19 H11 108.852 1.50 -VFT N12 C19 H12 108.852 1.50 -VFT H11 C19 H12 107.928 1.50 -VFT C14 C13 N12 113.840 1.50 -VFT C14 C13 H13 108.907 1.50 -VFT C14 C13 H14 108.907 1.50 -VFT N12 C13 H13 108.746 1.50 -VFT N12 C13 H14 108.746 1.50 -VFT H13 C13 H14 107.734 1.50 -VFT S8 C9 C10 111.968 3.00 -VFT S8 C9 H15 109.066 1.50 -VFT S8 C9 H16 109.066 1.50 -VFT C10 C9 H15 109.591 1.50 -VFT C10 C9 H16 109.591 1.50 -VFT H15 C9 H16 107.945 1.50 -VFT C17 N18 C14 105.713 1.50 -VFT C17 N16 C15 107.320 1.50 -VFT C17 N16 H18 126.883 3.00 -VFT C15 N16 H18 125.797 1.75 -VFT C13 N12 C10 122.067 2.87 -VFT C13 N12 C19 116.601 1.50 -VFT C10 N12 C19 121.331 3.00 -VFT C7 S8 C9 120.000 3.00 +VFT N27 C26 C23 180.000 3.00 +VFT C4 C5 C6 120.307 1.50 +VFT C4 C5 H1 119.948 1.50 +VFT C6 C5 H1 119.745 1.50 +VFT C5 C4 C3 120.299 1.50 +VFT C5 C4 H2 119.984 1.50 +VFT C3 C4 H2 119.718 1.50 +VFT C23 C22 C21 119.763 1.50 +VFT C23 C22 H3 120.357 1.50 +VFT C21 C22 H3 119.880 1.50 +VFT C23 C24 C25 119.763 1.50 +VFT C23 C24 H4 120.357 1.50 +VFT C25 C24 H4 119.880 1.50 +VFT C22 C21 C20 120.913 1.50 +VFT C22 C21 H5 119.557 1.50 +VFT C20 C21 H5 119.530 1.50 +VFT C24 C25 C20 120.913 1.50 +VFT C24 C25 H6 119.557 1.50 +VFT C20 C25 H6 119.530 1.50 +VFT C5 C6 C7 120.519 1.50 +VFT C5 C6 H7 119.989 1.50 +VFT C7 C6 H7 119.492 1.50 +VFT C4 C3 C2 119.763 1.50 +VFT C4 C3 H8 120.302 1.50 +VFT C2 C3 H8 119.935 1.50 +VFT N16 C15 C14 106.860 1.50 +VFT N16 C15 H9 125.444 3.00 +VFT C14 C15 H9 127.696 3.00 +VFT N18 C17 N16 111.513 1.50 +VFT N18 C17 H10 124.375 1.50 +VFT N16 C17 H10 124.120 2.88 +VFT C26 C23 C24 119.957 1.50 +VFT C26 C23 C22 119.957 1.50 +VFT C24 C23 C22 120.087 1.50 +VFT C25 C20 C21 118.562 1.50 +VFT C25 C20 C19 120.719 1.50 +VFT C21 C20 C19 120.719 1.50 +VFT C6 C7 C2 117.468 1.50 +VFT C6 C7 S8 121.839 3.00 +VFT C2 C7 S8 120.693 3.00 +VFT C3 C2 C7 121.646 1.50 +VFT C3 C2 CL1 118.537 1.50 +VFT C7 C2 CL1 119.817 1.50 +VFT N18 C14 C15 108.705 1.50 +VFT N18 C14 C13 122.320 3.00 +VFT C15 C14 C13 128.975 1.50 +VFT C9 C10 N12 118.231 3.00 +VFT C9 C10 O11 120.223 3.00 +VFT N12 C10 O11 121.546 3.00 +VFT C20 C19 N12 113.155 2.48 +VFT C20 C19 H11 108.995 1.50 +VFT C20 C19 H12 108.995 1.50 +VFT N12 C19 H11 108.784 1.50 +VFT N12 C19 H12 108.784 1.50 +VFT H11 C19 H12 107.886 1.50 +VFT C14 C13 N12 113.404 1.50 +VFT C14 C13 H13 108.968 1.50 +VFT C14 C13 H14 108.968 1.50 +VFT N12 C13 H13 108.884 1.50 +VFT N12 C13 H14 108.884 1.50 +VFT H13 C13 H14 107.725 1.50 +VFT S8 C9 C10 111.458 3.00 +VFT S8 C9 H15 109.351 3.00 +VFT S8 C9 H16 109.351 3.00 +VFT C10 C9 H15 109.910 3.00 +VFT C10 C9 H16 109.910 3.00 +VFT H15 C9 H16 108.257 2.28 +VFT C17 N18 C14 105.785 1.50 +VFT C17 N16 C15 107.130 3.00 +VFT C17 N16 H18 126.851 3.00 +VFT C15 N16 H18 126.020 3.00 +VFT C13 N12 C10 121.686 3.00 +VFT C13 N12 C19 116.531 1.50 +VFT C10 N12 C19 121.784 3.00 +VFT C7 S8 C9 102.396 2.69 loop_ _chem_comp_tor.comp_id @@ -214,32 +264,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VFT other_tor_1 N27 C26 C23 C24 90.000 10.0 1 -VFT const_sp2_sp2_9 N16 C17 N18 C14 0.000 5.0 2 -VFT const_sp2_sp2_5 N18 C17 N16 C15 0.000 5.0 2 -VFT sp2_sp3_20 C25 C20 C19 N12 -90.000 10.0 6 -VFT const_48 CL1 C2 C7 S8 0.000 10.0 2 -VFT sp2_sp2_1 C6 C7 S8 C9 180.000 5.0 2 -VFT sp2_sp3_2 N18 C14 C13 N12 -90.000 10.0 6 -VFT const_12 C13 C14 N18 C17 180.000 10.0 2 -VFT sp2_sp3_14 N12 C10 C9 S8 120.000 10.0 6 -VFT sp2_sp2_3 C9 C10 N12 C13 180.000 5.0 2 -VFT sp2_sp3_26 C13 N12 C19 C20 120.000 10.0 6 -VFT sp2_sp3_8 C10 N12 C13 C14 120.000 10.0 6 -VFT sp3_sp3_1 C10 C9 S8 C7 180.000 10.0 3 -VFT const_33 C3 C4 C5 C6 0.000 10.0 2 -VFT const_53 C4 C5 C6 C7 0.000 10.0 2 -VFT const_37 C2 C3 C4 C5 0.000 10.0 2 -VFT const_14 C21 C22 C23 C26 180.000 10.0 2 -VFT const_61 C20 C21 C22 C23 0.000 10.0 2 -VFT const_19 C26 C23 C24 C25 180.000 10.0 2 -VFT const_21 C23 C24 C25 C20 0.000 10.0 2 -VFT const_31 C19 C20 C21 C22 180.000 10.0 2 -VFT const_27 C19 C20 C25 C24 180.000 10.0 2 -VFT const_50 C5 C6 C7 S8 180.000 10.0 2 -VFT const_43 CL1 C2 C3 C4 180.000 10.0 2 -VFT const_59 C13 C14 C15 N16 180.000 10.0 2 -VFT const_sp2_sp2_1 C14 C15 N16 C17 0.000 5.0 2 +VFT const_0 N16 C17 N18 C14 0.000 0.0 1 +VFT const_1 N18 C17 N16 C15 0.000 0.0 1 +VFT sp2_sp3_1 C25 C20 C19 N12 -90.000 20.0 6 +VFT const_2 CL1 C2 C7 S8 0.000 0.0 1 +VFT sp2_sp2_1 C6 C7 S8 C9 180.000 5.0 2 +VFT sp2_sp3_2 N18 C14 C13 N12 -90.000 20.0 6 +VFT const_3 C13 C14 N18 C17 180.000 0.0 1 +VFT sp2_sp3_3 N12 C10 C9 S8 120.000 20.0 6 +VFT sp2_sp2_2 C9 C10 N12 C13 180.000 5.0 2 +VFT sp2_sp3_4 C13 N12 C19 C20 120.000 20.0 6 +VFT sp2_sp3_5 C10 N12 C13 C14 120.000 20.0 6 +VFT sp2_sp3_6 C10 C9 S8 C7 180.000 20.0 3 +VFT const_4 C3 C4 C5 C6 0.000 0.0 1 +VFT const_5 C4 C5 C6 C7 0.000 0.0 1 +VFT const_6 C2 C3 C4 C5 0.000 0.0 1 +VFT const_7 C21 C22 C23 C26 180.000 0.0 1 +VFT const_8 C20 C21 C22 C23 0.000 0.0 1 +VFT const_9 C26 C23 C24 C25 180.000 0.0 1 +VFT const_10 C23 C24 C25 C20 0.000 0.0 1 +VFT const_11 C19 C20 C21 C22 180.000 0.0 1 +VFT const_12 C19 C20 C25 C24 180.000 0.0 1 +VFT const_13 C5 C6 C7 S8 180.000 0.0 1 +VFT const_14 CL1 C2 C3 C4 180.000 0.0 1 +VFT const_15 C13 C14 C15 N16 180.000 0.0 1 +VFT const_16 C14 C15 N16 C17 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -252,7 +301,7 @@ VFT plan-1 C15 0.020 VFT plan-1 C17 0.020 VFT plan-1 H10 0.020 VFT plan-1 H18 0.020 -VFT plan-1 H9 0.020 +VFT plan-1 H9 0.020 VFT plan-1 N16 0.020 VFT plan-1 N18 0.020 VFT plan-2 C19 0.020 @@ -263,24 +312,24 @@ VFT plan-2 C23 0.020 VFT plan-2 C24 0.020 VFT plan-2 C25 0.020 VFT plan-2 C26 0.020 -VFT plan-2 H3 0.020 -VFT plan-2 H4 0.020 -VFT plan-2 H5 0.020 -VFT plan-2 H6 0.020 -VFT plan-3 C2 0.020 -VFT plan-3 C3 0.020 -VFT plan-3 C4 0.020 -VFT plan-3 C5 0.020 -VFT plan-3 C6 0.020 -VFT plan-3 C7 0.020 +VFT plan-2 H3 0.020 +VFT plan-2 H4 0.020 +VFT plan-2 H5 0.020 +VFT plan-2 H6 0.020 +VFT plan-3 C2 0.020 +VFT plan-3 C3 0.020 +VFT plan-3 C4 0.020 +VFT plan-3 C5 0.020 +VFT plan-3 C6 0.020 +VFT plan-3 C7 0.020 VFT plan-3 CL1 0.020 -VFT plan-3 H1 0.020 -VFT plan-3 H2 0.020 -VFT plan-3 H7 0.020 -VFT plan-3 H8 0.020 -VFT plan-3 S8 0.020 +VFT plan-3 H1 0.020 +VFT plan-3 H2 0.020 +VFT plan-3 H7 0.020 +VFT plan-3 H8 0.020 +VFT plan-3 S8 0.020 VFT plan-4 C10 0.020 -VFT plan-4 C9 0.020 +VFT plan-4 C9 0.020 VFT plan-4 N12 0.020 VFT plan-4 O11 0.020 VFT plan-5 C10 0.020 @@ -288,25 +337,48 @@ VFT plan-5 C13 0.020 VFT plan-5 C19 0.020 VFT plan-5 N12 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VFT ring-1 C15 YES +VFT ring-1 C17 YES +VFT ring-1 C14 YES +VFT ring-1 N18 YES +VFT ring-1 N16 YES +VFT ring-2 C22 YES +VFT ring-2 C24 YES +VFT ring-2 C21 YES +VFT ring-2 C25 YES +VFT ring-2 C23 YES +VFT ring-2 C20 YES +VFT ring-3 C5 YES +VFT ring-3 C4 YES +VFT ring-3 C6 YES +VFT ring-3 C3 YES +VFT ring-3 C7 YES +VFT ring-3 C2 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -VFT InChI InChI 1.03 InChI=1S/C20H17ClN4OS/c21-18-3-1-2-4-19(18)27-13-20(26)25(12-17-10-23-14-24-17)11-16-7-5-15(9-22)6-8-16/h1-8,10,14H,11-13H2,(H,23,24) -VFT InChIKey InChI 1.03 LSTBXSJHAMGXJT-UHFFFAOYSA-N -VFT SMILES_CANONICAL CACTVS 3.385 Clc1ccccc1SCC(=O)N(Cc2ccc(cc2)C#N)Cc3c[nH]cn3 -VFT SMILES CACTVS 3.385 Clc1ccccc1SCC(=O)N(Cc2ccc(cc2)C#N)Cc3c[nH]cn3 -VFT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1ccc(c(c1)SCC(=O)N(Cc2ccc(cc2)C#N)Cc3c[nH]cn3)Cl -VFT SMILES "OpenEye OEToolkits" 2.0.7 c1ccc(c(c1)SCC(=O)N(Cc2ccc(cc2)C#N)Cc3c[nH]cn3)Cl +VFT InChI InChI 1.03 "InChI=1S/C20H17ClN4OS/c21-18-3-1-2-4-19(18)27-13-20(26)25(12-17-10-23-14-24-17)11-16-7-5-15(9-22)6-8-16/h1-8,10,14H,11-13H2,(H,23,24)" +VFT InChIKey InChI 1.03 LSTBXSJHAMGXJT-UHFFFAOYSA-N +VFT SMILES_CANONICAL CACTVS 3.385 "Clc1ccccc1SCC(=O)N(Cc2ccc(cc2)C#N)Cc3c[nH]cn3" +VFT SMILES CACTVS 3.385 "Clc1ccccc1SCC(=O)N(Cc2ccc(cc2)C#N)Cc3c[nH]cn3" +VFT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)SCC(=O)N(Cc2ccc(cc2)C#N)Cc3c[nH]cn3)Cl" +VFT SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)SCC(=O)N(Cc2ccc(cc2)C#N)Cc3c[nH]cn3)Cl" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VFT acedrg 243 "dictionary generator" -VFT acedrg_database 11 "data source" -VFT rdkit 2017.03.2 "Chemoinformatics tool" -VFT refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VFT acedrg 326 "dictionary generator" +VFT acedrg_database 12 "data source" +VFT rdkit 2023.03.3 "Chemoinformatics tool" +VFT servalcat 0.4.120 'optimization tool' diff --git a/v/VGQ.cif b/v/VGQ.cif index 4501c49ec..10c2e7940 100644 --- a/v/VGQ.cif +++ b/v/VGQ.cif @@ -7,117 +7,166 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VGQ VGQ 2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-[(5-oxidanyl-1,3,4-oxadiazol-2-yl)methyl]ethanamide NON-POLYMER 43 28 . +VGQ VGQ "2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-[(5-oxidanyl-1,3,4-oxadiazol-2-yl)methyl]ethanamide" NON-POLYMER 43 28 . data_comp_VGQ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VGQ C15 C CSP 0 9.426 48.205 -34.080 -VGQ C23 C CR16 0 4.569 49.713 -31.856 -VGQ C24 C CR16 0 5.033 50.666 -30.968 -VGQ C11 C CR16 0 8.615 49.506 -35.994 -VGQ C13 C CR16 0 7.046 48.256 -34.669 -VGQ C10 C CR16 0 7.587 49.938 -36.796 -VGQ C14 C CR16 0 6.019 48.699 -35.486 -VGQ C22 C CR16 0 3.584 50.037 -32.778 -VGQ C25 C CR16 0 4.520 51.951 -30.989 -VGQ C12 C CR6 0 8.350 48.661 -34.924 -VGQ C9 C CR6 0 6.275 49.545 -36.559 -VGQ C21 C CR6 0 3.055 51.331 -32.814 -VGQ C26 C CR6 0 3.537 52.280 -31.907 -VGQ C5 C CR5 0 5.389 52.952 -35.547 -VGQ C2 C CR5 0 6.444 53.026 -33.662 -VGQ C17 C C 0 3.154 50.790 -36.207 -VGQ C8 C CH2 0 5.150 50.026 -37.448 -VGQ C6 C CH2 0 4.947 52.443 -36.878 -VGQ C19 C CH2 0 2.190 51.868 -35.760 -VGQ N16 N NSP 0 10.309 47.853 -33.435 -VGQ N4 N NRD5 0 5.027 54.032 -34.958 -VGQ N3 N NRD5 0 5.708 54.082 -33.736 -VGQ N7 N N 0 4.340 51.095 -36.823 -VGQ O18 O O 0 2.811 49.622 -36.032 -VGQ O28 O O2 0 6.284 52.271 -34.783 -VGQ O1 O OH1 0 7.272 52.640 -32.678 -VGQ S20 S S2 0 1.796 51.728 -33.998 -VGQ CL1 CL CL 0 2.917 53.897 -31.905 -VGQ H1 H H 0 4.922 48.840 -31.837 -VGQ H2 H H 0 5.699 50.441 -30.346 -VGQ H3 H H 0 9.496 49.785 -36.173 -VGQ H4 H H 0 6.858 47.683 -33.946 -VGQ H5 H H 0 7.775 50.512 -37.520 -VGQ H6 H H 0 5.134 48.424 -35.312 -VGQ H7 H H 0 3.271 49.389 -33.379 -VGQ H8 H H 0 4.837 52.601 -30.383 -VGQ H9 H H 0 4.576 49.264 -37.673 -VGQ H10 H H 0 5.530 50.362 -38.287 -VGQ H11 H H 0 5.727 52.425 -37.460 -VGQ H12 H H 0 4.309 53.068 -37.261 -VGQ H13 H H 0 1.368 51.790 -36.268 -VGQ H14 H H 0 2.553 52.750 -35.927 -VGQ H15 H H 0 7.580 51.836 -32.665 +VGQ C15 C1 C CSP 0 -3.118 -4.967 1.255 +VGQ C23 C2 C CR16 0 4.163 -1.736 -2.845 +VGQ C24 C3 C CR16 0 5.198 -1.999 -1.964 +VGQ C11 C4 C CR16 0 -1.241 -3.397 1.258 +VGQ C13 C5 C CR16 0 -3.480 -2.554 1.443 +VGQ C10 C6 C CR16 0 -0.757 -2.114 1.321 +VGQ C14 C7 C CR16 0 -2.982 -1.267 1.504 +VGQ C22 C8 C CR16 0 3.102 -0.939 -2.456 +VGQ C25 C9 C CR16 0 5.181 -1.450 -0.696 +VGQ C12 C10 C CR6 0 -2.607 -3.622 1.320 +VGQ C9 C11 C CR6 0 -1.616 -1.026 1.437 +VGQ C21 C12 C CR6 0 3.085 -0.334 -1.196 +VGQ C26 C13 C CR6 0 4.126 -0.639 -0.320 +VGQ C5 C14 C CR5 0 -1.696 3.687 0.620 +VGQ C2 C15 C CR5 0 -0.929 5.543 -0.171 +VGQ C17 C16 C C 0 -0.938 1.113 -0.916 +VGQ C8 C17 C CH2 0 -1.084 0.389 1.516 +VGQ C6 C18 C CH2 0 -2.392 2.371 0.637 +VGQ C19 C19 C CH2 0 0.254 0.271 -1.359 +VGQ N16 N1 N NSP 0 -3.525 -6.034 1.205 +VGQ N4 N2 N N20 0 -1.087 4.265 1.585 +VGQ N3 N3 N N20 0 -0.592 5.468 1.078 +VGQ N7 N4 N NH0 0 -1.439 1.241 0.361 +VGQ O18 O1 O O 0 -1.412 1.737 -1.863 +VGQ O28 O2 O O 0 -1.636 4.429 -0.520 +VGQ O1 O3 O OH1 0 -0.668 6.518 -1.042 +VGQ S20 S1 S S2 0 1.799 0.688 -0.544 +VGQ CL1 CL1 CL CL 0 4.134 0.038 1.275 +VGQ H1 H1 H H 0 4.174 -2.111 -3.708 +VGQ H2 H2 H H 0 5.912 -2.550 -2.226 +VGQ H3 H3 H H 0 -0.642 -4.121 1.174 +VGQ H4 H4 H H 0 -4.411 -2.701 1.485 +VGQ H5 H5 H H 0 0.175 -1.968 1.278 +VGQ H6 H6 H H 0 -3.579 -0.540 1.588 +VGQ H7 H7 H H 0 2.418 -0.753 -3.066 +VGQ H8 H8 H H 0 5.881 -1.622 -0.093 +VGQ H9 H9 H H 0 -0.106 0.360 1.599 +VGQ H10 H10 H H 0 -1.425 0.797 2.344 +VGQ H11 H11 H H 0 -2.822 2.251 1.507 +VGQ H12 H12 H H 0 -3.095 2.373 -0.041 +VGQ H13 H13 H H 0 0.391 0.357 -2.319 +VGQ H14 H14 H H 0 0.059 -0.665 -1.177 +VGQ H15 H15 H H 0 -1.003 6.324 -1.812 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VGQ C15 C(C[6a]C[6a]2)(N) +VGQ C23 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|S<2>} +VGQ C24 C[6a](C[6a]C[6a]H)2(H){1|Cl<1>,1|C<3>,1|H<1>} +VGQ C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +VGQ C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +VGQ C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +VGQ C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +VGQ C22 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>} +VGQ C25 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<2>} +VGQ C12 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +VGQ C9 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +VGQ C21 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>} +VGQ C26 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,2|H<1>} +VGQ C5 C[5a](N[5a]N[5a])(O[5a]C[5a])(CHHN){1|O<2>} +VGQ C2 C[5a](N[5a]N[5a])(O[5a]C[5a])(OH){1|C<4>} +VGQ C17 C(CHHS)(NCC)(O) +VGQ C8 C(C[6a]C[6a]2)(NCC)(H)2 +VGQ C6 C(C[5a]N[5a]O[5a])(NCC)(H)2 +VGQ C19 C(SC[6a])(CNO)(H)2 +VGQ N16 N(CC[6a]) +VGQ N4 N[5a](C[5a]O[5a]C)(N[5a]C[5a]){1|O<2>} +VGQ N3 N[5a](C[5a]O[5a]O)(N[5a]C[5a]){1|C<4>} +VGQ N7 N(CC[5a]HH)(CC[6a]HH)(CCO) +VGQ O18 O(CCN) +VGQ O28 O[5a](C[5a]N[5a]C)(C[5a]N[5a]O) +VGQ O1 O(C[5a]N[5a]O[5a])(H) +VGQ S20 S(C[6a]C[6a]2)(CCHH) +VGQ CL1 Cl(C[6a]C[6a]2) +VGQ H1 H(C[6a]C[6a]2) +VGQ H2 H(C[6a]C[6a]2) +VGQ H3 H(C[6a]C[6a]2) +VGQ H4 H(C[6a]C[6a]2) +VGQ H5 H(C[6a]C[6a]2) +VGQ H6 H(C[6a]C[6a]2) +VGQ H7 H(C[6a]C[6a]2) +VGQ H8 H(C[6a]C[6a]2) +VGQ H9 H(CC[6a]HN) +VGQ H10 H(CC[6a]HN) +VGQ H11 H(CC[5a]HN) +VGQ H12 H(CC[5a]HN) +VGQ H13 H(CCHS) +VGQ H14 H(CCHS) +VGQ H15 H(OC[5a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VGQ C11 C10 DOUBLE y 1.369 0.0100 1.369 0.0100 -VGQ C10 C9 SINGLE y 1.386 0.0100 1.386 0.0100 -VGQ C11 C12 SINGLE y 1.386 0.0100 1.386 0.0100 -VGQ C9 C8 SINGLE n 1.512 0.0100 1.512 0.0100 -VGQ C8 N7 SINGLE n 1.472 0.0100 1.472 0.0100 -VGQ C14 C9 DOUBLE y 1.386 0.0100 1.386 0.0100 -VGQ C5 N4 DOUBLE y 1.281 0.0100 1.281 0.0100 -VGQ N4 N3 SINGLE y 1.395 0.0133 1.395 0.0133 -VGQ C6 N7 SINGLE n 1.471 0.0113 1.471 0.0113 -VGQ C5 C6 SINGLE n 1.492 0.0100 1.492 0.0100 -VGQ C15 C12 SINGLE n 1.441 0.0112 1.441 0.0112 -VGQ C13 C12 DOUBLE y 1.386 0.0100 1.386 0.0100 -VGQ C17 N7 SINGLE n 1.359 0.0100 1.359 0.0100 -VGQ C15 N16 TRIPLE n 1.149 0.0200 1.149 0.0200 -VGQ C5 O28 SINGLE y 1.362 0.0100 1.362 0.0100 -VGQ C13 C14 SINGLE y 1.383 0.0100 1.383 0.0100 -VGQ C2 N3 DOUBLE y 1.288 0.0100 1.288 0.0100 -VGQ C17 O18 DOUBLE n 1.229 0.0102 1.229 0.0102 -VGQ C17 C19 SINGLE n 1.504 0.0139 1.504 0.0139 -VGQ C2 O28 SINGLE y 1.363 0.0100 1.363 0.0100 -VGQ C19 S20 SINGLE n 1.809 0.0191 1.809 0.0191 -VGQ C2 O1 SINGLE n 1.343 0.0100 1.343 0.0100 -VGQ C21 S20 SINGLE n 1.772 0.0127 1.772 0.0127 -VGQ C22 C21 SINGLE y 1.396 0.0100 1.396 0.0100 +VGQ C11 C10 DOUBLE y 1.372 0.0100 1.372 0.0100 +VGQ C10 C9 SINGLE y 1.389 0.0100 1.389 0.0100 +VGQ C11 C12 SINGLE y 1.386 0.0113 1.386 0.0113 +VGQ C9 C8 SINGLE n 1.512 0.0100 1.512 0.0100 +VGQ C8 N7 SINGLE n 1.466 0.0100 1.466 0.0100 +VGQ C14 C9 DOUBLE y 1.389 0.0100 1.389 0.0100 +VGQ C5 N4 DOUBLE y 1.278 0.0100 1.278 0.0100 +VGQ N4 N3 SINGLE y 1.396 0.0141 1.396 0.0141 +VGQ C6 N7 SINGLE n 1.461 0.0200 1.461 0.0200 +VGQ C5 C6 SINGLE n 1.488 0.0100 1.488 0.0100 +VGQ C15 C12 SINGLE n 1.440 0.0107 1.440 0.0107 +VGQ C13 C12 DOUBLE y 1.386 0.0113 1.386 0.0113 +VGQ C17 N7 SINGLE n 1.361 0.0100 1.361 0.0100 +VGQ C15 N16 TRIPLE n 1.143 0.0104 1.143 0.0104 +VGQ C5 O28 SINGLE y 1.360 0.0100 1.360 0.0100 +VGQ C13 C14 SINGLE y 1.382 0.0100 1.382 0.0100 +VGQ C2 N3 DOUBLE y 1.299 0.0167 1.299 0.0167 +VGQ C17 O18 DOUBLE n 1.226 0.0100 1.226 0.0100 +VGQ C17 C19 SINGLE n 1.517 0.0117 1.517 0.0117 +VGQ C2 O28 SINGLE y 1.365 0.0100 1.365 0.0100 +VGQ C19 S20 SINGLE n 1.794 0.0100 1.794 0.0100 +VGQ C2 O1 SINGLE n 1.330 0.0200 1.330 0.0200 +VGQ C21 S20 SINGLE n 1.765 0.0100 1.765 0.0100 +VGQ C22 C21 SINGLE y 1.394 0.0100 1.394 0.0100 VGQ C23 C22 DOUBLE y 1.383 0.0100 1.383 0.0100 -VGQ C21 C26 DOUBLE y 1.392 0.0143 1.392 0.0143 -VGQ C23 C24 SINGLE y 1.376 0.0124 1.376 0.0124 -VGQ C26 CL1 SINGLE n 1.731 0.0100 1.731 0.0100 -VGQ C25 C26 SINGLE y 1.382 0.0100 1.382 0.0100 -VGQ C24 C25 DOUBLE y 1.376 0.0127 1.376 0.0127 -VGQ C23 H1 SINGLE n 1.082 0.0130 0.942 0.0167 -VGQ C24 H2 SINGLE n 1.082 0.0130 0.939 0.0165 -VGQ C11 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -VGQ C13 H4 SINGLE n 1.082 0.0130 0.941 0.0168 -VGQ C10 H5 SINGLE n 1.082 0.0130 0.943 0.0173 -VGQ C14 H6 SINGLE n 1.082 0.0130 0.943 0.0173 -VGQ C22 H7 SINGLE n 1.082 0.0130 0.938 0.0115 -VGQ C25 H8 SINGLE n 1.082 0.0130 0.943 0.0172 -VGQ C8 H9 SINGLE n 1.089 0.0100 0.981 0.0161 -VGQ C8 H10 SINGLE n 1.089 0.0100 0.981 0.0161 -VGQ C6 H11 SINGLE n 1.089 0.0100 0.973 0.0180 -VGQ C6 H12 SINGLE n 1.089 0.0100 0.973 0.0180 -VGQ C19 H13 SINGLE n 1.089 0.0100 0.970 0.0100 -VGQ C19 H14 SINGLE n 1.089 0.0100 0.970 0.0100 -VGQ O1 H15 SINGLE n 0.966 0.0059 0.861 0.0200 +VGQ C21 C26 DOUBLE y 1.393 0.0116 1.393 0.0116 +VGQ C23 C24 SINGLE y 1.385 0.0100 1.385 0.0100 +VGQ C26 CL1 SINGLE n 1.733 0.0100 1.733 0.0100 +VGQ C25 C26 SINGLE y 1.384 0.0100 1.384 0.0100 +VGQ C24 C25 DOUBLE y 1.383 0.0100 1.383 0.0100 +VGQ C23 H1 SINGLE n 1.085 0.0150 0.942 0.0188 +VGQ C24 H2 SINGLE n 1.085 0.0150 0.940 0.0189 +VGQ C11 H3 SINGLE n 1.085 0.0150 0.943 0.0163 +VGQ C13 H4 SINGLE n 1.085 0.0150 0.943 0.0163 +VGQ C10 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +VGQ C14 H6 SINGLE n 1.085 0.0150 0.944 0.0143 +VGQ C22 H7 SINGLE n 1.085 0.0150 0.936 0.0137 +VGQ C25 H8 SINGLE n 1.085 0.0150 0.940 0.0153 +VGQ C8 H9 SINGLE n 1.092 0.0100 0.984 0.0179 +VGQ C8 H10 SINGLE n 1.092 0.0100 0.984 0.0179 +VGQ C6 H11 SINGLE n 1.092 0.0100 0.977 0.0109 +VGQ C6 H12 SINGLE n 1.092 0.0100 0.977 0.0109 +VGQ C19 H13 SINGLE n 1.092 0.0100 0.973 0.0100 +VGQ C19 H14 SINGLE n 1.092 0.0100 0.973 0.0100 +VGQ O1 H15 SINGLE n 0.966 0.0059 0.861 0.0200 loop_ _chem_comp_angle.comp_id @@ -126,78 +175,78 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VGQ C12 C15 N16 177.968 1.50 -VGQ C22 C23 C24 119.860 1.50 -VGQ C22 C23 H1 119.969 1.50 -VGQ C24 C23 H1 120.171 1.50 -VGQ C23 C24 C25 119.823 1.50 -VGQ C23 C24 H2 120.210 1.50 -VGQ C25 C24 H2 119.968 1.50 -VGQ C10 C11 C12 119.789 1.50 -VGQ C10 C11 H3 119.843 1.50 -VGQ C12 C11 H3 120.368 1.50 -VGQ C12 C13 C14 119.789 1.50 -VGQ C12 C13 H4 120.368 1.50 -VGQ C14 C13 H4 119.843 1.50 -VGQ C11 C10 C9 120.926 1.50 -VGQ C11 C10 H5 119.551 1.50 -VGQ C9 C10 H5 119.523 1.50 -VGQ C9 C14 C13 120.926 1.50 -VGQ C9 C14 H6 119.523 1.50 -VGQ C13 C14 H6 119.551 1.50 -VGQ C21 C22 C23 120.115 1.50 -VGQ C21 C22 H7 119.713 1.50 -VGQ C23 C22 H7 120.172 1.50 -VGQ C26 C25 C24 119.283 1.50 -VGQ C26 C25 H8 120.168 1.50 -VGQ C24 C25 H8 120.550 1.50 -VGQ C11 C12 C15 119.971 1.50 -VGQ C11 C12 C13 120.058 1.50 -VGQ C15 C12 C13 119.971 1.50 -VGQ C10 C9 C8 120.744 1.50 -VGQ C10 C9 C14 118.513 1.50 -VGQ C8 C9 C14 120.744 1.50 -VGQ S20 C21 C22 120.223 2.83 -VGQ S20 C21 C26 120.223 2.83 -VGQ C22 C21 C26 119.554 1.50 -VGQ C21 C26 CL1 120.153 1.50 -VGQ C21 C26 C25 121.365 1.50 -VGQ CL1 C26 C25 118.482 1.50 -VGQ N4 C5 C6 127.608 3.00 -VGQ N4 C5 O28 110.815 1.50 -VGQ C6 C5 O28 121.576 1.50 -VGQ N3 C2 O28 110.049 1.50 -VGQ N3 C2 O1 128.902 3.00 -VGQ O28 C2 O1 121.049 2.91 -VGQ N7 C17 O18 121.953 2.26 -VGQ N7 C17 C19 118.458 1.76 -VGQ O18 C17 C19 119.589 1.50 -VGQ C9 C8 N7 113.064 1.52 -VGQ C9 C8 H9 108.961 1.50 -VGQ C9 C8 H10 108.961 1.50 -VGQ N7 C8 H9 108.852 1.50 -VGQ N7 C8 H10 108.852 1.50 -VGQ H9 C8 H10 107.928 1.50 -VGQ N7 C6 C5 112.515 2.05 -VGQ N7 C6 H11 108.746 1.50 -VGQ N7 C6 H12 108.746 1.50 -VGQ C5 C6 H11 108.233 2.01 -VGQ C5 C6 H12 108.233 2.01 -VGQ H11 C6 H12 107.966 1.50 -VGQ C17 C19 S20 111.968 3.00 -VGQ C17 C19 H13 109.591 1.50 -VGQ C17 C19 H14 109.591 1.50 -VGQ S20 C19 H13 109.066 1.50 -VGQ S20 C19 H14 109.066 1.50 -VGQ H13 C19 H14 107.945 1.50 -VGQ C5 N4 N3 106.115 1.50 -VGQ N4 N3 C2 106.187 1.50 -VGQ C8 N7 C6 116.601 1.50 -VGQ C8 N7 C17 121.331 3.00 -VGQ C6 N7 C17 122.067 2.87 -VGQ C5 O28 C2 106.834 1.75 -VGQ C2 O1 H15 120.000 3.00 -VGQ C19 S20 C21 120.000 3.00 +VGQ C12 C15 N16 180.000 3.00 +VGQ C22 C23 C24 120.307 1.50 +VGQ C22 C23 H1 119.745 1.50 +VGQ C24 C23 H1 119.948 1.50 +VGQ C23 C24 C25 120.299 1.50 +VGQ C23 C24 H2 119.984 1.50 +VGQ C25 C24 H2 119.718 1.50 +VGQ C10 C11 C12 119.763 1.50 +VGQ C10 C11 H3 119.880 1.50 +VGQ C12 C11 H3 120.357 1.50 +VGQ C12 C13 C14 119.763 1.50 +VGQ C12 C13 H4 120.357 1.50 +VGQ C14 C13 H4 119.880 1.50 +VGQ C11 C10 C9 120.913 1.50 +VGQ C11 C10 H5 119.557 1.50 +VGQ C9 C10 H5 119.530 1.50 +VGQ C9 C14 C13 120.913 1.50 +VGQ C9 C14 H6 119.530 1.50 +VGQ C13 C14 H6 119.557 1.50 +VGQ C21 C22 C23 120.519 1.50 +VGQ C21 C22 H7 119.492 1.50 +VGQ C23 C22 H7 119.989 1.50 +VGQ C26 C25 C24 119.763 1.50 +VGQ C26 C25 H8 119.935 1.50 +VGQ C24 C25 H8 120.302 1.50 +VGQ C11 C12 C15 119.957 1.50 +VGQ C11 C12 C13 120.087 1.50 +VGQ C15 C12 C13 119.957 1.50 +VGQ C10 C9 C8 120.719 1.50 +VGQ C10 C9 C14 118.562 1.50 +VGQ C8 C9 C14 120.719 1.50 +VGQ S20 C21 C22 121.839 3.00 +VGQ S20 C21 C26 120.693 3.00 +VGQ C22 C21 C26 117.468 1.50 +VGQ C21 C26 CL1 119.817 1.50 +VGQ C21 C26 C25 121.646 1.50 +VGQ CL1 C26 C25 118.537 1.50 +VGQ N4 C5 C6 127.993 3.00 +VGQ N4 C5 O28 110.823 1.50 +VGQ C6 C5 O28 121.184 1.50 +VGQ N3 C2 O28 110.006 1.50 +VGQ N3 C2 O1 128.790 3.00 +VGQ O28 C2 O1 121.204 3.00 +VGQ N7 C17 O18 121.546 3.00 +VGQ N7 C17 C19 118.231 3.00 +VGQ O18 C17 C19 120.223 3.00 +VGQ C9 C8 N7 113.155 2.48 +VGQ C9 C8 H9 108.995 1.50 +VGQ C9 C8 H10 108.995 1.50 +VGQ N7 C8 H9 108.784 1.50 +VGQ N7 C8 H10 108.784 1.50 +VGQ H9 C8 H10 107.886 1.50 +VGQ N7 C6 C5 111.325 3.00 +VGQ N7 C6 H11 108.884 1.50 +VGQ N7 C6 H12 108.884 1.50 +VGQ C5 C6 H11 108.889 1.50 +VGQ C5 C6 H12 108.889 1.50 +VGQ H11 C6 H12 107.914 1.50 +VGQ C17 C19 S20 111.458 3.00 +VGQ C17 C19 H13 109.910 3.00 +VGQ C17 C19 H14 109.910 3.00 +VGQ S20 C19 H13 109.351 3.00 +VGQ S20 C19 H14 109.351 3.00 +VGQ H13 C19 H14 108.257 2.28 +VGQ C5 N4 N3 106.031 1.50 +VGQ N4 N3 C2 108.651 3.00 +VGQ C8 N7 C6 116.531 1.50 +VGQ C8 N7 C17 121.784 3.00 +VGQ C6 N7 C17 121.686 3.00 +VGQ C5 O28 C2 104.489 1.50 +VGQ C2 O1 H15 108.851 3.00 +VGQ C19 S20 C21 102.396 2.69 loop_ _chem_comp_tor.comp_id @@ -209,33 +258,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VGQ other_tor_1 N16 C15 C12 C11 90.000 10.0 1 -VGQ sp2_sp3_2 C10 C9 C8 N7 -90.000 10.0 6 -VGQ const_32 S20 C21 C26 CL1 0.000 10.0 2 -VGQ sp2_sp2_7 C22 C21 S20 C19 180.000 5.0 2 -VGQ sp2_sp3_20 N4 C5 C6 N7 -90.000 10.0 6 -VGQ const_42 C6 C5 N4 N3 180.000 10.0 2 -VGQ const_53 C6 C5 O28 C2 180.000 10.0 2 -VGQ const_45 O1 C2 N3 N4 180.000 10.0 2 -VGQ const_47 O1 C2 O28 C5 180.000 10.0 2 -VGQ sp2_sp2_5 N3 C2 O1 H15 180.000 5.0 2 -VGQ sp2_sp3_26 N7 C17 C19 S20 120.000 10.0 6 -VGQ sp2_sp2_3 O18 C17 N7 C8 0.000 5.0 2 -VGQ sp2_sp3_8 C6 N7 C8 C9 120.000 10.0 6 -VGQ sp2_sp3_14 C8 N7 C6 C5 120.000 10.0 6 -VGQ sp3_sp3_1 C17 C19 S20 C21 180.000 10.0 3 -VGQ const_54 C22 C23 C24 C25 0.000 10.0 2 -VGQ const_21 C21 C22 C23 C24 0.000 10.0 2 -VGQ const_43 C2 N3 N4 C5 0.000 10.0 2 -VGQ const_37 C23 C24 C25 C26 0.000 10.0 2 -VGQ const_sp2_sp2_1 C9 C10 C11 C12 0.000 5.0 2 -VGQ const_49 C10 C11 C12 C15 180.000 10.0 2 -VGQ const_13 C12 C13 C14 C9 0.000 10.0 2 -VGQ const_19 C15 C12 C13 C14 180.000 10.0 2 -VGQ const_sp2_sp2_6 C11 C10 C9 C8 180.000 5.0 2 -VGQ const_10 C13 C14 C9 C8 180.000 10.0 2 -VGQ const_27 S20 C21 C22 C23 180.000 10.0 2 -VGQ const_34 C24 C25 C26 CL1 180.000 10.0 2 +VGQ sp2_sp3_1 C10 C9 C8 N7 -90.000 20.0 6 +VGQ const_0 S20 C21 C26 CL1 0.000 0.0 1 +VGQ sp2_sp2_1 C22 C21 S20 C19 180.000 5.0 2 +VGQ sp2_sp3_2 N4 C5 C6 N7 -90.000 20.0 6 +VGQ const_1 C6 C5 N4 N3 180.000 0.0 1 +VGQ const_2 C6 C5 O28 C2 180.000 0.0 1 +VGQ const_3 O1 C2 N3 N4 180.000 0.0 1 +VGQ const_4 O1 C2 O28 C5 180.000 0.0 1 +VGQ sp2_sp2_2 N3 C2 O1 H15 180.000 5.0 2 +VGQ sp2_sp3_3 N7 C17 C19 S20 120.000 20.0 6 +VGQ sp2_sp2_3 O18 C17 N7 C8 0.000 5.0 2 +VGQ sp2_sp3_4 C6 N7 C8 C9 120.000 20.0 6 +VGQ sp2_sp3_5 C8 N7 C6 C5 120.000 20.0 6 +VGQ sp2_sp3_6 C17 C19 S20 C21 180.000 20.0 3 +VGQ const_5 C22 C23 C24 C25 0.000 0.0 1 +VGQ const_6 C21 C22 C23 C24 0.000 0.0 1 +VGQ const_7 C2 N3 N4 C5 0.000 0.0 1 +VGQ const_8 C23 C24 C25 C26 0.000 0.0 1 +VGQ const_9 C9 C10 C11 C12 0.000 0.0 1 +VGQ const_10 C10 C11 C12 C15 180.000 0.0 1 +VGQ const_11 C12 C13 C14 C9 0.000 0.0 1 +VGQ const_12 C15 C12 C13 C14 180.000 0.0 1 +VGQ const_13 C11 C10 C9 C8 180.000 0.0 1 +VGQ const_14 C13 C14 C9 C8 180.000 0.0 1 +VGQ const_15 S20 C21 C22 C23 180.000 0.0 1 +VGQ const_16 C24 C25 C26 CL1 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -248,12 +296,12 @@ VGQ plan-1 C12 0.020 VGQ plan-1 C13 0.020 VGQ plan-1 C14 0.020 VGQ plan-1 C15 0.020 -VGQ plan-1 C8 0.020 -VGQ plan-1 C9 0.020 -VGQ plan-1 H3 0.020 -VGQ plan-1 H4 0.020 -VGQ plan-1 H5 0.020 -VGQ plan-1 H6 0.020 +VGQ plan-1 C8 0.020 +VGQ plan-1 C9 0.020 +VGQ plan-1 H3 0.020 +VGQ plan-1 H4 0.020 +VGQ plan-1 H5 0.020 +VGQ plan-1 H6 0.020 VGQ plan-2 C21 0.020 VGQ plan-2 C22 0.020 VGQ plan-2 C23 0.020 @@ -261,26 +309,49 @@ VGQ plan-2 C24 0.020 VGQ plan-2 C25 0.020 VGQ plan-2 C26 0.020 VGQ plan-2 CL1 0.020 -VGQ plan-2 H1 0.020 -VGQ plan-2 H2 0.020 -VGQ plan-2 H7 0.020 -VGQ plan-2 H8 0.020 +VGQ plan-2 H1 0.020 +VGQ plan-2 H2 0.020 +VGQ plan-2 H7 0.020 +VGQ plan-2 H8 0.020 VGQ plan-2 S20 0.020 -VGQ plan-3 C2 0.020 -VGQ plan-3 C5 0.020 -VGQ plan-3 C6 0.020 -VGQ plan-3 N3 0.020 -VGQ plan-3 N4 0.020 -VGQ plan-3 O1 0.020 +VGQ plan-3 C2 0.020 +VGQ plan-3 C5 0.020 +VGQ plan-3 C6 0.020 +VGQ plan-3 N3 0.020 +VGQ plan-3 N4 0.020 +VGQ plan-3 O1 0.020 VGQ plan-3 O28 0.020 VGQ plan-4 C17 0.020 VGQ plan-4 C19 0.020 -VGQ plan-4 N7 0.020 +VGQ plan-4 N7 0.020 VGQ plan-4 O18 0.020 VGQ plan-5 C17 0.020 -VGQ plan-5 C6 0.020 -VGQ plan-5 C8 0.020 -VGQ plan-5 N7 0.020 +VGQ plan-5 C6 0.020 +VGQ plan-5 C8 0.020 +VGQ plan-5 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VGQ ring-1 C11 YES +VGQ ring-1 C13 YES +VGQ ring-1 C10 YES +VGQ ring-1 C14 YES +VGQ ring-1 C12 YES +VGQ ring-1 C9 YES +VGQ ring-2 C23 YES +VGQ ring-2 C24 YES +VGQ ring-2 C22 YES +VGQ ring-2 C25 YES +VGQ ring-2 C21 YES +VGQ ring-2 C26 YES +VGQ ring-3 C5 YES +VGQ ring-3 C2 YES +VGQ ring-3 N4 YES +VGQ ring-3 N3 YES +VGQ ring-3 O28 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -288,19 +359,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -VGQ InChI InChI 1.03 InChI=1S/C19H15ClN4O3S/c20-15-3-1-2-4-16(15)28-12-18(25)24(11-17-22-23-19(26)27-17)10-14-7-5-13(9-21)6-8-14/h1-8H,10-12H2,(H,23,26) -VGQ InChIKey InChI 1.03 NBNRDDVQRANCKW-UHFFFAOYSA-N -VGQ SMILES_CANONICAL CACTVS 3.385 Oc1oc(CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl)nn1 -VGQ SMILES CACTVS 3.385 Oc1oc(CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl)nn1 -VGQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1ccc(c(c1)SCC(=O)N(Cc2ccc(cc2)C#N)Cc3nnc(o3)O)Cl -VGQ SMILES "OpenEye OEToolkits" 2.0.7 c1ccc(c(c1)SCC(=O)N(Cc2ccc(cc2)C#N)Cc3nnc(o3)O)Cl +VGQ InChI InChI 1.03 "InChI=1S/C19H15ClN4O3S/c20-15-3-1-2-4-16(15)28-12-18(25)24(11-17-22-23-19(26)27-17)10-14-7-5-13(9-21)6-8-14/h1-8H,10-12H2,(H,23,26)" +VGQ InChIKey InChI 1.03 NBNRDDVQRANCKW-UHFFFAOYSA-N +VGQ SMILES_CANONICAL CACTVS 3.385 "Oc1oc(CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl)nn1" +VGQ SMILES CACTVS 3.385 "Oc1oc(CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl)nn1" +VGQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)SCC(=O)N(Cc2ccc(cc2)C#N)Cc3nnc(o3)O)Cl" +VGQ SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)SCC(=O)N(Cc2ccc(cc2)C#N)Cc3nnc(o3)O)Cl" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VGQ acedrg 243 "dictionary generator" -VGQ acedrg_database 11 "data source" -VGQ rdkit 2017.03.2 "Chemoinformatics tool" -VGQ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VGQ acedrg 326 "dictionary generator" +VGQ acedrg_database 12 "data source" +VGQ rdkit 2023.03.3 "Chemoinformatics tool" +VGQ servalcat 0.4.120 'optimization tool' diff --git a/v/VGW.cif b/v/VGW.cif index b5b237b93..9227591eb 100644 --- a/v/VGW.cif +++ b/v/VGW.cif @@ -7,151 +7,216 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VGW VGW 2-chloranyl-4-[[4-[2-(5-cyclopropylpyrimidin-2-yl)propan-2-ylamino]-1-methyl-2-oxidanylidene-quinolin-6-yl]amino]pyridine-3-carbonitrile NON-POLYMER 59 35 . +VGW VGW "2-chloranyl-4-[[4-[2-(5-cyclopropylpyrimidin-2-yl)propan-2-ylamino]-1-methyl-2-oxidanylidene-quinolin-6-yl]amino]pyridine-3-carbonitrile" NON-POLYMER 59 35 . data_comp_VGW loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VGW C1 C CR6 0 -25.073 10.281 16.330 -VGW C2 C CR16 0 -24.778 11.321 17.182 -VGW C3 C CR66 0 -23.897 11.146 18.276 -VGW C4 C CR66 0 -23.312 9.874 18.490 -VGW N1 N NH1 0 -24.148 13.480 18.975 -VGW C5 C CR16 0 -23.629 8.820 17.603 -VGW C6 C CR6 0 -22.128 10.724 20.438 -VGW C7 C CR16 0 -22.721 12.017 20.230 -VGW C8 C CR6 0 -23.577 12.231 19.169 -VGW C9 C CT 0 -23.427 14.726 18.698 -VGW C10 C CR6 0 -21.963 14.513 18.233 -VGW C11 C CR16 0 -20.502 13.736 16.625 -VGW C12 C CR6 0 -19.433 14.124 17.410 -VGW C13 C CR16 0 -19.699 14.715 18.629 -VGW C14 C CH1 0 -18.029 13.910 16.954 -VGW N2 N NRD6 0 -21.767 13.925 17.028 -VGW C15 C CH2 0 -17.099 15.042 16.663 -VGW C16 C CH2 0 -17.584 14.203 15.559 -VGW C17 C CH3 0 -23.504 15.568 19.978 -VGW C18 C CH3 0 -24.201 15.494 17.623 -VGW C19 C CH3 0 -21.816 8.361 19.807 -VGW C20 C CR6 0 -26.000 9.882 14.022 -VGW C21 C CR16 0 -24.845 9.715 13.268 -VGW C22 C CR16 0 -24.917 9.084 12.050 -VGW N3 N NRD6 0 -20.956 14.911 19.048 -VGW CL CL CL 0 -28.642 8.119 11.510 -VGW C23 C CR6 0 -27.196 8.754 12.233 -VGW N5 N NRD6 0 -26.061 8.610 11.532 -VGW C24 C CR6 0 -27.216 9.388 13.493 -VGW C25 C CSP 0 -28.469 9.510 14.195 -VGW N6 N NSP 0 -29.488 9.605 14.718 -VGW N4 N NH1 0 -25.962 10.515 15.258 -VGW O O O 0 -21.347 10.533 21.390 -VGW N N NR6 0 -22.434 9.681 19.571 -VGW C C CR16 0 -24.492 9.026 16.552 -VGW H1 H H 0 -25.170 12.161 17.034 -VGW H2 H H 0 -25.016 13.514 19.034 -VGW H3 H H 0 -23.257 7.968 17.722 -VGW H4 H H 0 -22.508 12.724 20.816 -VGW H5 H H 0 -20.339 13.330 15.789 -VGW H6 H H 0 -18.980 14.986 19.178 -VGW H7 H H 0 -17.596 13.131 17.356 -VGW H8 H H 0 -17.450 15.944 16.739 -VGW H9 H H 0 -16.174 14.947 16.936 -VGW H10 H H 0 -18.236 14.583 14.949 -VGW H11 H H 0 -16.960 13.586 15.146 -VGW H12 H H 0 -24.436 15.706 20.218 -VGW H13 H H 0 -23.078 16.430 19.827 -VGW H14 H H 0 -23.052 15.102 20.703 -VGW H15 H H 0 -24.314 14.929 16.839 -VGW H16 H H 0 -23.707 16.295 17.378 -VGW H17 H H 0 -25.077 15.745 17.966 -VGW H18 H H 0 -21.238 8.383 20.583 -VGW H19 H H 0 -21.290 8.108 19.031 -VGW H20 H H 0 -22.513 7.701 19.954 -VGW H21 H H 0 -24.022 10.031 13.592 -VGW H22 H H 0 -24.119 8.981 11.552 -VGW H23 H H 0 -26.551 11.144 15.382 -VGW H24 H H 0 -24.692 8.309 15.970 +VGW C1 C1 C CR6 0 -24.973 10.126 16.338 +VGW C2 C2 C CR16 0 -24.689 11.206 17.154 +VGW C3 C3 C CR66 0 -23.844 11.087 18.279 +VGW C4 C4 C CR66 0 -23.240 9.841 18.542 +VGW N1 N1 N NH1 0 -24.148 13.465 18.886 +VGW C5 C5 C CR16 0 -23.528 8.758 17.690 +VGW C6 C6 C CR6 0 -22.107 10.767 20.482 +VGW C7 C7 C CR16 0 -22.722 12.030 20.206 +VGW C8 C8 C CR6 0 -23.540 12.211 19.114 +VGW C9 C9 C CT 0 -23.500 14.776 18.704 +VGW C10 C10 C CR6 0 -22.024 14.623 18.232 +VGW C11 C11 C CR16 0 -20.554 13.749 16.675 +VGW C12 C12 C CR6 0 -19.466 14.268 17.349 +VGW C13 C13 C CR16 0 -19.757 14.957 18.512 +VGW C14 C14 C CH1 0 -18.073 14.053 16.859 +VGW N2 N2 N N20 0 -21.810 13.920 17.104 +VGW C15 C15 C CH2 0 -17.075 15.169 16.676 +VGW C16 C16 C CH2 0 -17.611 14.481 15.489 +VGW C17 C17 C CH3 0 -23.637 15.529 20.048 +VGW C18 C18 C CH3 0 -24.258 15.576 17.618 +VGW C19 C19 C CH3 0 -21.742 8.408 19.958 +VGW C20 C20 C CR6 0 -25.966 9.648 13.964 +VGW C21 C21 C CR16 0 -24.887 9.058 13.301 +VGW C22 C22 C CR16 0 -25.062 8.482 12.075 +VGW N3 N3 N N20 0 -21.010 15.136 18.950 +VGW CL CL1 CL CL 0 -28.747 9.066 11.124 +VGW C23 C23 C CR6 0 -27.257 9.082 12.007 +VGW N5 N4 N N20 0 -26.231 8.493 11.425 +VGW C24 C24 C CR6 0 -27.181 9.705 13.251 +VGW C25 C25 C CSP 0 -28.344 10.314 13.836 +VGW N6 N5 N NSP 0 -29.269 10.798 14.302 +VGW N4 N6 N NH1 0 -25.825 10.303 15.217 +VGW O O1 O O 0 -21.356 10.665 21.461 +VGW N N7 N NH0 0 -22.384 9.700 19.645 +VGW C C26 C CR16 0 -24.358 8.907 16.615 +VGW H1 H1 H H 0 -25.086 12.036 16.959 +VGW H2 H2 H H 0 -24.986 13.452 18.659 +VGW H3 H3 H H 0 -23.149 7.902 17.849 +VGW H4 H4 H H 0 -22.528 12.758 20.770 +VGW H5 H5 H H 0 -20.408 13.265 15.877 +VGW H6 H6 H H 0 -19.045 15.326 19.012 +VGW H7 H7 H H 0 -17.681 13.212 17.169 +VGW H8 H8 H H 0 -17.376 16.077 16.850 +VGW H9 H9 H H 0 -16.150 14.993 16.925 +VGW H10 H10 H H 0 -17.017 13.882 15.004 +VGW H11 H11 H H 0 -18.242 14.966 14.929 +VGW H12 H12 H H 0 -23.258 16.424 19.966 +VGW H13 H13 H H 0 -23.159 15.040 20.741 +VGW H14 H14 H H 0 -24.578 15.596 20.294 +VGW H15 H15 H H 0 -23.828 16.440 17.486 +VGW H16 H16 H H 0 -25.184 15.712 17.893 +VGW H17 H17 H H 0 -24.245 15.078 16.781 +VGW H18 H18 H H 0 -21.213 8.114 19.201 +VGW H19 H19 H H 0 -22.421 7.751 20.173 +VGW H20 H20 H H 0 -21.149 8.489 20.717 +VGW H21 H21 H H 0 -24.048 9.021 13.720 +VGW H22 H22 H H 0 -24.321 8.063 11.667 +VGW H23 H23 H H 0 -26.362 10.981 15.316 +VGW H24 H24 H H 0 -24.546 8.161 16.066 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VGW C1 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(NC[6a]H){1|H<1>,2|C<3>} +VGW C2 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(H){1|H<1>,2|C<3>,2|N<3>} +VGW C3 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|C<4>,1|N<3>,2|C<3>,2|H<1>} +VGW C4 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]C){1|N<3>,1|O<1>,2|C<3>,2|H<1>} +VGW N1 N(C[6a]C[6a,6a]C[6a])(CC[6a]CC)(H) +VGW C5 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|C<4>,1|N<3>,3|C<3>} +VGW C6 C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]H)(O){1|N<3>,2|C<3>} +VGW C7 C[6a](C[6a]C[6a,6a]N)(C[6a]N[6a]O)(H){1|C<4>,2|C<3>} +VGW C8 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NCH){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +VGW C9 C(C[6a]N[6a]2)(NC[6a]H)(CH3)2 +VGW C10 C[6a](N[6a]C[6a])2(CCCN){1|C<3>,2|H<1>} +VGW C11 C[6a](C[6a]C[6a]C[3])(N[6a]C[6a])(H){1|N<2>,2|H<1>,3|C<4>} +VGW C12 C[6a](C[6a]N[6a]H)2(C[3]C[3]2H){1|C<3>,4|H<1>} +VGW C13 C[6a](C[6a]C[6a]C[3])(N[6a]C[6a])(H){1|N<2>,2|H<1>,3|C<4>} +VGW C14 C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(H){2|H<1>,2|N<2>} +VGW N2 N[6a](C[6a]C[6a]H)(C[6a]N[6a]C){1|C<3>,1|C<4>} +VGW C15 C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>} +VGW C16 C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>} +VGW C17 C(CC[6a]CN)(H)3 +VGW C18 C(CC[6a]CN)(H)3 +VGW C19 C(N[6a]C[6a,6a]C[6a])(H)3 +VGW C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[6a]H){1|Cl<1>,1|H<1>,1|N<2>} +VGW C21 C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(H){1|C<2>,1|C<3>} +VGW C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|Cl<1>,1|C<3>,1|N<3>} +VGW N3 N[6a](C[6a]C[6a]H)(C[6a]N[6a]C){1|C<3>,1|C<4>} +VGW CL Cl(C[6a]C[6a]N[6a]) +VGW C23 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(Cl){1|C<3>,1|H<1>,1|N<3>} +VGW N5 N[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +VGW C24 C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]N)(CN){1|C<3>,1|H<1>} +VGW C25 C(C[6a]C[6a]2)(N) +VGW N6 N(CC[6a]) +VGW N4 N(C[6a]C[6a]2)2(H) +VGW O O(C[6a]C[6a]N[6a]) +VGW N N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CH3){2|H<1>,3|C<3>} +VGW C C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +VGW H1 H(C[6a]C[6a,6a]C[6a]) +VGW H2 H(NC[6a]C) +VGW H3 H(C[6a]C[6a,6a]C[6a]) +VGW H4 H(C[6a]C[6a]2) +VGW H5 H(C[6a]C[6a]N[6a]) +VGW H6 H(C[6a]C[6a]N[6a]) +VGW H7 H(C[3]C[6a]C[3]2) +VGW H8 H(C[3]C[3]2H) +VGW H9 H(C[3]C[3]2H) +VGW H10 H(C[3]C[3]2H) +VGW H11 H(C[3]C[3]2H) +VGW H12 H(CCHH) +VGW H13 H(CCHH) +VGW H14 H(CCHH) +VGW H15 H(CCHH) +VGW H16 H(CCHH) +VGW H17 H(CCHH) +VGW H18 H(CN[6a]HH) +VGW H19 H(CN[6a]HH) +VGW H20 H(CN[6a]HH) +VGW H21 H(C[6a]C[6a]2) +VGW H22 H(C[6a]C[6a]N[6a]) +VGW H23 H(NC[6a]2) +VGW H24 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VGW CL C23 SINGLE n 1.736 0.0129 1.736 0.0129 -VGW C23 N5 DOUBLE y 1.334 0.0126 1.334 0.0126 -VGW C22 N5 SINGLE y 1.337 0.0100 1.337 0.0100 -VGW C23 C24 SINGLE y 1.400 0.0159 1.400 0.0159 -VGW C21 C22 DOUBLE y 1.369 0.0100 1.369 0.0100 -VGW C24 C25 SINGLE n 1.440 0.0102 1.440 0.0102 -VGW C20 C24 DOUBLE y 1.410 0.0100 1.410 0.0100 -VGW C25 N6 TRIPLE n 1.149 0.0200 1.149 0.0200 -VGW C20 C21 SINGLE y 1.385 0.0135 1.385 0.0135 -VGW C20 N4 SINGLE n 1.381 0.0175 1.381 0.0175 -VGW C15 C16 SINGLE n 1.469 0.0119 1.469 0.0119 -VGW C14 C16 SINGLE n 1.494 0.0189 1.494 0.0189 -VGW C1 N4 SINGLE n 1.400 0.0200 1.400 0.0200 -VGW C14 C15 SINGLE n 1.494 0.0189 1.494 0.0189 -VGW C11 N2 DOUBLE y 1.335 0.0118 1.335 0.0118 -VGW C11 C12 SINGLE y 1.380 0.0100 1.380 0.0100 -VGW C1 C SINGLE y 1.395 0.0130 1.395 0.0130 -VGW C1 C2 DOUBLE y 1.368 0.0156 1.368 0.0156 -VGW C10 N2 SINGLE y 1.345 0.0116 1.345 0.0116 -VGW C12 C14 SINGLE n 1.492 0.0100 1.492 0.0100 -VGW C5 C DOUBLE y 1.373 0.0100 1.373 0.0100 -VGW C2 C3 SINGLE y 1.405 0.0125 1.405 0.0125 -VGW C12 C13 DOUBLE y 1.380 0.0100 1.380 0.0100 -VGW C9 C18 SINGLE n 1.530 0.0100 1.530 0.0100 -VGW C4 C5 SINGLE y 1.405 0.0100 1.405 0.0100 -VGW C9 C10 SINGLE n 1.531 0.0169 1.531 0.0169 -VGW C10 N3 DOUBLE y 1.345 0.0116 1.345 0.0116 -VGW C3 C4 DOUBLE y 1.404 0.0111 1.404 0.0111 -VGW C3 C8 SINGLE y 1.429 0.0136 1.429 0.0136 -VGW N1 C9 SINGLE n 1.457 0.0148 1.457 0.0148 -VGW N1 C8 SINGLE n 1.371 0.0200 1.371 0.0200 -VGW C9 C17 SINGLE n 1.530 0.0100 1.530 0.0100 -VGW C13 N3 SINGLE y 1.335 0.0118 1.335 0.0118 -VGW C4 N SINGLE y 1.392 0.0100 1.392 0.0100 -VGW C7 C8 DOUBLE y 1.378 0.0135 1.378 0.0135 -VGW C19 N SINGLE n 1.467 0.0100 1.467 0.0100 -VGW C6 N SINGLE y 1.380 0.0100 1.380 0.0100 -VGW C6 C7 SINGLE y 1.437 0.0139 1.437 0.0139 -VGW C6 O DOUBLE n 1.244 0.0117 1.244 0.0117 -VGW C2 H1 SINGLE n 1.082 0.0130 0.940 0.0175 -VGW N1 H2 SINGLE n 1.016 0.0100 0.870 0.0200 -VGW C5 H3 SINGLE n 1.082 0.0130 0.939 0.0151 -VGW C7 H4 SINGLE n 1.082 0.0130 0.943 0.0168 -VGW C11 H5 SINGLE n 1.082 0.0130 0.944 0.0200 -VGW C13 H6 SINGLE n 1.082 0.0130 0.944 0.0200 -VGW C14 H7 SINGLE n 1.089 0.0100 0.977 0.0200 -VGW C15 H8 SINGLE n 1.089 0.0100 0.970 0.0100 -VGW C15 H9 SINGLE n 1.089 0.0100 0.970 0.0100 -VGW C16 H10 SINGLE n 1.089 0.0100 0.970 0.0100 -VGW C16 H11 SINGLE n 1.089 0.0100 0.970 0.0100 -VGW C17 H12 SINGLE n 1.089 0.0100 0.973 0.0141 -VGW C17 H13 SINGLE n 1.089 0.0100 0.973 0.0141 -VGW C17 H14 SINGLE n 1.089 0.0100 0.973 0.0141 -VGW C18 H15 SINGLE n 1.089 0.0100 0.973 0.0141 -VGW C18 H16 SINGLE n 1.089 0.0100 0.973 0.0141 -VGW C18 H17 SINGLE n 1.089 0.0100 0.973 0.0141 -VGW C19 H18 SINGLE n 1.089 0.0100 0.971 0.0182 -VGW C19 H19 SINGLE n 1.089 0.0100 0.971 0.0182 -VGW C19 H20 SINGLE n 1.089 0.0100 0.971 0.0182 -VGW C21 H21 SINGLE n 1.082 0.0130 0.940 0.0164 -VGW C22 H22 SINGLE n 1.082 0.0130 0.946 0.0103 -VGW N4 H23 SINGLE n 1.016 0.0100 0.870 0.0200 -VGW C H24 SINGLE n 1.082 0.0130 0.945 0.0117 +VGW CL C23 SINGLE n 1.732 0.0108 1.732 0.0108 +VGW C23 N5 DOUBLE y 1.320 0.0100 1.320 0.0100 +VGW C22 N5 SINGLE y 1.338 0.0100 1.338 0.0100 +VGW C23 C24 SINGLE y 1.394 0.0122 1.394 0.0122 +VGW C21 C22 DOUBLE y 1.366 0.0100 1.366 0.0100 +VGW C24 C25 SINGLE n 1.436 0.0100 1.436 0.0100 +VGW C20 C24 DOUBLE y 1.406 0.0100 1.406 0.0100 +VGW C25 N6 TRIPLE n 1.143 0.0104 1.143 0.0104 +VGW C20 C21 SINGLE y 1.392 0.0135 1.392 0.0135 +VGW C20 N4 SINGLE n 1.392 0.0200 1.392 0.0200 +VGW C15 C16 SINGLE n 1.479 0.0200 1.479 0.0200 +VGW C14 C16 SINGLE n 1.501 0.0189 1.501 0.0189 +VGW C1 N4 SINGLE n 1.403 0.0148 1.403 0.0148 +VGW C14 C15 SINGLE n 1.501 0.0189 1.501 0.0189 +VGW C11 N2 DOUBLE y 1.339 0.0110 1.339 0.0110 +VGW C11 C12 SINGLE y 1.381 0.0100 1.381 0.0100 +VGW C1 C SINGLE y 1.393 0.0123 1.393 0.0123 +VGW C1 C2 DOUBLE y 1.383 0.0100 1.383 0.0100 +VGW C10 N2 SINGLE y 1.337 0.0178 1.337 0.0178 +VGW C12 C14 SINGLE n 1.488 0.0100 1.488 0.0100 +VGW C5 C DOUBLE y 1.367 0.0100 1.367 0.0100 +VGW C2 C3 SINGLE y 1.406 0.0114 1.406 0.0114 +VGW C12 C13 DOUBLE y 1.381 0.0100 1.381 0.0100 +VGW C9 C18 SINGLE n 1.539 0.0100 1.539 0.0100 +VGW C4 C5 SINGLE y 1.403 0.0100 1.403 0.0100 +VGW C9 C10 SINGLE n 1.529 0.0173 1.529 0.0173 +VGW C10 N3 DOUBLE y 1.337 0.0178 1.337 0.0178 +VGW C3 C4 DOUBLE y 1.405 0.0100 1.405 0.0100 +VGW C3 C8 SINGLE y 1.428 0.0100 1.428 0.0100 +VGW N1 C9 SINGLE n 1.465 0.0100 1.465 0.0100 +VGW N1 C8 SINGLE n 1.375 0.0200 1.375 0.0200 +VGW C9 C17 SINGLE n 1.539 0.0100 1.539 0.0100 +VGW C13 N3 SINGLE y 1.339 0.0110 1.339 0.0110 +VGW C4 N SINGLE y 1.393 0.0100 1.393 0.0100 +VGW C7 C8 DOUBLE y 1.375 0.0100 1.375 0.0100 +VGW C19 N SINGLE n 1.468 0.0100 1.468 0.0100 +VGW C6 N SINGLE y 1.380 0.0102 1.380 0.0102 +VGW C6 C7 SINGLE y 1.434 0.0100 1.434 0.0100 +VGW C6 O DOUBLE n 1.237 0.0120 1.237 0.0120 +VGW C2 H1 SINGLE n 1.085 0.0150 0.943 0.0160 +VGW N1 H2 SINGLE n 1.013 0.0120 0.870 0.0200 +VGW C5 H3 SINGLE n 1.085 0.0150 0.950 0.0100 +VGW C7 H4 SINGLE n 1.085 0.0150 0.943 0.0186 +VGW C11 H5 SINGLE n 1.085 0.0150 0.945 0.0200 +VGW C13 H6 SINGLE n 1.085 0.0150 0.945 0.0200 +VGW C14 H7 SINGLE n 1.092 0.0100 0.978 0.0171 +VGW C15 H8 SINGLE n 1.092 0.0100 0.973 0.0200 +VGW C15 H9 SINGLE n 1.092 0.0100 0.973 0.0200 +VGW C16 H10 SINGLE n 1.092 0.0100 0.973 0.0200 +VGW C16 H11 SINGLE n 1.092 0.0100 0.973 0.0200 +VGW C17 H12 SINGLE n 1.092 0.0100 0.974 0.0130 +VGW C17 H13 SINGLE n 1.092 0.0100 0.974 0.0130 +VGW C17 H14 SINGLE n 1.092 0.0100 0.974 0.0130 +VGW C18 H15 SINGLE n 1.092 0.0100 0.974 0.0130 +VGW C18 H16 SINGLE n 1.092 0.0100 0.974 0.0130 +VGW C18 H17 SINGLE n 1.092 0.0100 0.974 0.0130 +VGW C19 H18 SINGLE n 1.092 0.0100 0.969 0.0163 +VGW C19 H19 SINGLE n 1.092 0.0100 0.969 0.0163 +VGW C19 H20 SINGLE n 1.092 0.0100 0.969 0.0163 +VGW C21 H21 SINGLE n 1.085 0.0150 0.939 0.0137 +VGW C22 H22 SINGLE n 1.085 0.0150 0.944 0.0118 +VGW N4 H23 SINGLE n 1.013 0.0120 0.870 0.0200 +VGW C H24 SINGLE n 1.085 0.0150 0.945 0.0107 loop_ _chem_comp_angle.comp_id @@ -160,115 +225,115 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VGW N4 C1 C 120.337 2.70 -VGW N4 C1 C2 120.190 2.92 -VGW C C1 C2 119.473 2.03 -VGW C1 C2 C3 120.442 1.50 -VGW C1 C2 H1 120.032 1.50 -VGW C3 C2 H1 119.525 1.50 -VGW C2 C3 C4 119.124 1.50 -VGW C2 C3 C8 122.004 1.55 -VGW C4 C3 C8 118.872 1.50 -VGW C5 C4 C3 120.195 1.50 -VGW C5 C4 N 120.329 1.50 -VGW C3 C4 N 119.477 1.50 -VGW C9 N1 C8 122.013 2.30 -VGW C9 N1 H2 119.364 2.23 -VGW C8 N1 H2 118.623 3.00 -VGW C C5 C4 120.059 1.50 -VGW C C5 H3 119.781 1.50 -VGW C4 C5 H3 120.160 1.50 -VGW N C6 C7 119.903 2.98 -VGW N C6 O 118.232 1.50 -VGW C7 C6 O 121.865 1.50 -VGW C8 C7 C6 120.202 1.50 -VGW C8 C7 H4 120.229 1.50 -VGW C6 C7 H4 119.568 1.50 -VGW C3 C8 N1 119.495 1.59 -VGW C3 C8 C7 119.824 1.61 -VGW N1 C8 C7 120.680 1.50 -VGW C18 C9 C10 111.525 1.84 -VGW C18 C9 N1 111.308 2.28 -VGW C18 C9 C17 108.273 1.50 -VGW C10 C9 N1 112.551 2.18 -VGW C10 C9 C17 111.525 1.84 -VGW N1 C9 C17 111.308 2.28 -VGW N2 C10 C9 118.041 1.52 -VGW N2 C10 N3 123.917 1.50 -VGW C9 C10 N3 118.041 1.52 -VGW N2 C11 C12 121.669 1.50 -VGW N2 C11 H5 119.191 1.50 -VGW C12 C11 H5 119.140 1.50 -VGW C11 C12 C14 120.238 1.80 -VGW C11 C12 C13 119.523 1.50 -VGW C14 C12 C13 120.238 1.80 -VGW C12 C13 N3 121.669 1.50 -VGW C12 C13 H6 119.140 1.50 -VGW N3 C13 H6 119.191 1.50 -VGW C16 C14 C15 58.853 1.50 -VGW C16 C14 C12 122.784 1.68 -VGW C16 C14 H7 114.403 1.50 -VGW C15 C14 C12 122.784 1.68 -VGW C15 C14 H7 114.403 1.50 -VGW C12 C14 H7 114.411 1.50 -VGW C11 N2 C10 116.611 1.65 -VGW C16 C15 C14 60.077 2.22 -VGW C16 C15 H8 118.050 1.50 -VGW C16 C15 H9 118.050 1.50 -VGW C14 C15 H8 117.642 1.50 -VGW C14 C15 H9 117.642 1.50 -VGW H8 C15 H9 114.395 1.72 -VGW C15 C16 C14 60.077 2.22 -VGW C15 C16 H10 118.050 1.50 -VGW C15 C16 H11 118.050 1.50 -VGW C14 C16 H10 117.642 1.50 -VGW C14 C16 H11 117.642 1.50 -VGW H10 C16 H11 114.395 1.72 -VGW C9 C17 H12 109.470 1.50 -VGW C9 C17 H13 109.470 1.50 -VGW C9 C17 H14 109.470 1.50 -VGW H12 C17 H13 109.500 1.50 -VGW H12 C17 H14 109.500 1.50 -VGW H13 C17 H14 109.500 1.50 -VGW C9 C18 H15 109.470 1.50 -VGW C9 C18 H16 109.470 1.50 -VGW C9 C18 H17 109.470 1.50 -VGW H15 C18 H16 109.500 1.50 -VGW H15 C18 H17 109.500 1.50 -VGW H16 C18 H17 109.500 1.50 -VGW N C19 H18 109.345 1.50 -VGW N C19 H19 109.345 1.50 -VGW N C19 H20 109.345 1.50 -VGW H18 C19 H19 109.454 1.88 -VGW H18 C19 H20 109.454 1.88 -VGW H19 C19 H20 109.454 1.88 -VGW C24 C20 C21 119.102 1.58 -VGW C24 C20 N4 118.850 2.76 -VGW C21 C20 N4 122.049 2.70 -VGW C22 C21 C20 119.576 1.50 -VGW C22 C21 H21 120.428 1.50 -VGW C20 C21 H21 119.995 1.50 -VGW N5 C22 C21 122.605 1.50 -VGW N5 C22 H22 118.846 1.50 -VGW C21 C22 H22 118.549 1.50 -VGW C10 N3 C13 116.611 1.65 -VGW CL C23 N5 116.999 1.50 -VGW CL C23 C24 121.422 1.50 -VGW N5 C23 C24 121.579 1.50 -VGW C23 N5 C22 117.231 1.50 -VGW C23 C24 C25 118.710 3.00 -VGW C23 C24 C20 119.907 1.75 -VGW C25 C24 C20 121.383 2.08 -VGW C24 C25 N6 177.968 1.50 -VGW C20 N4 C1 126.630 2.45 -VGW C20 N4 H23 116.643 2.14 -VGW C1 N4 H23 116.726 2.39 -VGW C4 N C19 120.365 1.50 -VGW C4 N C6 121.722 1.50 -VGW C19 N C6 117.913 1.50 -VGW C1 C C5 120.706 1.50 -VGW C1 C H24 119.607 1.50 -VGW C5 C H24 119.686 1.50 +VGW N4 C1 C 119.128 3.00 +VGW N4 C1 C2 121.931 2.02 +VGW C C1 C2 118.941 1.50 +VGW C1 C2 C3 120.385 1.50 +VGW C1 C2 H1 119.891 1.50 +VGW C3 C2 H1 119.724 1.50 +VGW C2 C3 C4 119.210 1.50 +VGW C2 C3 C8 121.634 2.12 +VGW C4 C3 C8 119.156 1.50 +VGW C5 C4 C3 120.224 1.50 +VGW C5 C4 N 119.890 1.50 +VGW C3 C4 N 119.886 1.50 +VGW C9 N1 C8 123.678 3.00 +VGW C9 N1 H2 117.570 3.00 +VGW C8 N1 H2 118.752 3.00 +VGW C C5 C4 120.618 1.50 +VGW C C5 H3 119.532 1.50 +VGW C4 C5 H3 119.850 1.50 +VGW N C6 C7 117.641 1.50 +VGW N C6 O 120.184 2.18 +VGW C7 C6 O 122.175 2.76 +VGW C8 C7 C6 120.674 1.50 +VGW C8 C7 H4 120.057 1.50 +VGW C6 C7 H4 119.269 1.54 +VGW C3 C8 N1 118.952 3.00 +VGW C3 C8 C7 120.406 2.36 +VGW N1 C8 C7 120.642 1.65 +VGW C18 C9 C10 109.251 3.00 +VGW C18 C9 N1 108.838 3.00 +VGW C18 C9 C17 108.230 1.50 +VGW C10 C9 N1 112.368 3.00 +VGW C10 C9 C17 109.251 3.00 +VGW N1 C9 C17 108.838 3.00 +VGW N2 C10 C9 117.691 3.00 +VGW N2 C10 N3 124.618 3.00 +VGW C9 C10 N3 117.691 3.00 +VGW N2 C11 C12 122.157 1.84 +VGW N2 C11 H5 118.943 1.50 +VGW C12 C11 H5 118.900 1.50 +VGW C11 C12 C14 121.285 3.00 +VGW C11 C12 C13 117.430 3.00 +VGW C14 C12 C13 121.285 3.00 +VGW C12 C13 N3 122.157 1.84 +VGW C12 C13 H6 118.900 1.50 +VGW N3 C13 H6 118.943 1.50 +VGW C16 C14 C15 58.833 1.50 +VGW C16 C14 C12 122.671 2.42 +VGW C16 C14 H7 114.832 1.50 +VGW C15 C14 C12 122.671 2.42 +VGW C15 C14 H7 114.832 1.50 +VGW C12 C14 H7 114.330 1.54 +VGW C11 N2 C10 116.819 2.40 +VGW C16 C15 C14 60.957 1.50 +VGW C16 C15 H8 117.859 1.50 +VGW C16 C15 H9 117.859 1.50 +VGW C14 C15 H8 117.710 1.50 +VGW C14 C15 H9 117.710 1.50 +VGW H8 C15 H9 114.636 2.40 +VGW C15 C16 C14 60.957 1.50 +VGW C15 C16 H10 117.859 1.50 +VGW C15 C16 H11 117.859 1.50 +VGW C14 C16 H10 117.710 1.50 +VGW C14 C16 H11 117.710 1.50 +VGW H10 C16 H11 114.636 2.40 +VGW C9 C17 H12 109.471 1.50 +VGW C9 C17 H13 109.471 1.50 +VGW C9 C17 H14 109.471 1.50 +VGW H12 C17 H13 109.483 1.50 +VGW H12 C17 H14 109.483 1.50 +VGW H13 C17 H14 109.483 1.50 +VGW C9 C18 H15 109.471 1.50 +VGW C9 C18 H16 109.471 1.50 +VGW C9 C18 H17 109.471 1.50 +VGW H15 C18 H16 109.483 1.50 +VGW H15 C18 H17 109.483 1.50 +VGW H16 C18 H17 109.483 1.50 +VGW N C19 H18 109.365 1.50 +VGW N C19 H19 109.365 1.50 +VGW N C19 H20 109.365 1.50 +VGW H18 C19 H19 109.451 3.00 +VGW H18 C19 H20 109.451 3.00 +VGW H19 C19 H20 109.451 3.00 +VGW C24 C20 C21 118.431 2.44 +VGW C24 C20 N4 120.298 1.50 +VGW C21 C20 N4 121.272 3.00 +VGW C22 C21 C20 119.573 1.51 +VGW C22 C21 H21 120.480 1.50 +VGW C20 C21 H21 119.947 1.50 +VGW N5 C22 C21 122.369 1.50 +VGW N5 C22 H22 118.968 1.50 +VGW C21 C22 H22 118.663 1.50 +VGW C10 N3 C13 116.819 2.40 +VGW CL C23 N5 116.344 1.50 +VGW CL C23 C24 120.708 1.50 +VGW N5 C23 C24 122.947 1.50 +VGW C23 N5 C22 117.246 1.52 +VGW C23 C24 C25 121.864 1.50 +VGW C23 C24 C20 119.434 2.77 +VGW C25 C24 C20 118.702 3.00 +VGW C24 C25 N6 180.000 3.00 +VGW C20 N4 C1 126.524 3.00 +VGW C20 N4 H23 116.754 3.00 +VGW C1 N4 H23 116.722 3.00 +VGW C4 N C19 120.056 1.50 +VGW C4 N C6 122.236 1.50 +VGW C19 N C6 117.708 1.50 +VGW C1 C C5 120.621 1.50 +VGW C1 C H24 119.410 1.50 +VGW C5 C H24 119.969 1.50 loop_ _chem_comp_tor.comp_id @@ -280,39 +345,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VGW const_73 N4 C1 C2 C3 180.000 10.0 2 -VGW sp2_sp2_7 C2 C1 N4 C20 0.000 5.0 2 -VGW const_18 H24 C C1 N4 0.000 10.0 2 -VGW const_sp2_sp2_2 C9 C10 N2 C11 180.000 5.0 2 -VGW const_79 C2 C3 C8 C7 180.000 10.0 2 -VGW const_sp2_sp2_6 N2 C11 C12 C14 180.000 5.0 2 -VGW const_sp2_sp2_3 C12 C11 N2 C10 0.000 5.0 2 -VGW const_sp2_sp2_9 C11 C12 C13 N3 0.000 5.0 2 -VGW sp2_sp3_5 C13 C12 C14 C16 90.000 10.0 6 -VGW const_13 C12 C13 N3 C10 0.000 10.0 2 -VGW const_33 H1 C2 C3 C4 180.000 10.0 2 -VGW sp2_sp3_22 C6 N C19 H18 -30.000 10.0 6 -VGW sp2_sp2_1 C24 C20 N4 C1 180.000 5.0 2 -VGW const_40 N5 C23 C24 C25 180.000 10.0 2 -VGW sp2_sp2_3 C21 C20 N4 C1 0.000 5.0 2 -VGW const_49 H21 C21 C22 N5 180.000 10.0 2 -VGW const_47 C20 C21 C22 N5 0.000 10.0 2 -VGW const_46 H22 C22 N5 C23 180.000 10.0 2 -VGW const_44 CL C23 N5 C22 180.000 10.0 2 -VGW const_67 C24 C20 C21 C22 0.000 10.0 2 -VGW const_29 C8 C3 C4 C5 180.000 10.0 2 -VGW sp2_sp3_15 C8 N1 C9 C17 -120.000 10.0 6 -VGW const_56 C7 C6 N C19 180.000 10.0 2 -VGW const_25 N C4 C5 C 180.000 10.0 2 -VGW sp2_sp2_12 C7 C8 N1 H2 180.000 5.0 2 -VGW sp2_sp3_16 H2 N1 C9 C18 180.000 10.0 6 -VGW const_21 H24 C C5 C4 180.000 10.0 2 -VGW const_60 N C6 C7 H4 180.000 10.0 2 -VGW const_63 C6 C7 C8 C3 0.000 10.0 2 -VGW const_66 H4 C7 C8 N1 0.000 10.0 2 -VGW sp2_sp3_11 N3 C10 C9 C18 90.000 10.0 6 -VGW sp3_sp3_42 H13 C17 C9 C18 -60.000 10.0 3 -VGW sp3_sp3_32 H16 C18 C9 N1 180.000 10.0 3 +VGW const_0 N4 C1 C2 C3 180.000 0.0 1 +VGW sp2_sp2_1 C C1 N4 C20 180.000 5.0 2 +VGW const_1 C5 C C1 N4 180.000 0.0 1 +VGW const_2 C9 C10 N2 C11 180.000 0.0 1 +VGW const_3 C4 C3 C8 C7 0.000 0.0 1 +VGW const_4 N2 C11 C12 C14 180.000 0.0 1 +VGW const_5 C12 C11 N2 C10 0.000 0.0 1 +VGW const_6 C11 C12 C13 N3 0.000 0.0 1 +VGW sp2_sp3_1 C11 C12 C14 H7 30.000 20.0 6 +VGW const_7 C12 C13 N3 C10 0.000 0.0 1 +VGW const_8 C1 C2 C3 C4 0.000 0.0 1 +VGW sp2_sp3_2 C4 N C19 H19 -90.000 20.0 6 +VGW const_9 N4 C20 C21 C22 180.000 0.0 1 +VGW const_10 N4 C20 C24 C25 0.000 0.0 1 +VGW sp2_sp2_2 C24 C20 N4 C1 180.000 5.0 2 +VGW const_11 C20 C21 C22 N5 0.000 0.0 1 +VGW const_12 C21 C22 N5 C23 0.000 0.0 1 +VGW const_13 CL C23 N5 C22 180.000 0.0 1 +VGW const_14 CL C23 C24 C25 0.000 0.0 1 +VGW const_15 C2 C3 C4 C5 0.000 0.0 1 +VGW sp2_sp3_3 C8 N1 C9 C18 0.000 20.0 6 +VGW const_16 C5 C4 N C19 0.000 0.0 1 +VGW const_17 C3 C4 C5 C 0.000 0.0 1 +VGW sp2_sp2_3 C3 C8 N1 H2 0.000 5.0 2 +VGW sp2_sp3_4 C8 N1 C9 C10 120.000 20.0 6 +VGW const_18 C1 C C5 C4 0.000 0.0 1 +VGW const_19 O C6 N C19 0.000 0.0 1 +VGW const_20 O C6 C7 C8 180.000 0.0 1 +VGW const_21 C6 C7 C8 N1 180.000 0.0 1 +VGW sp2_sp3_5 N2 C10 C9 C17 30.000 20.0 6 +VGW sp3_sp3_1 H13 C17 C9 N1 60.000 10.0 3 +VGW sp3_sp3_2 H15 C18 C9 C17 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -322,7 +386,7 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -VGW chir_1 C9 N1 C10 C18 both +VGW chir_1 C9 N1 C10 C18 both VGW chir_2 C14 C12 C16 C15 both loop_ @@ -330,53 +394,92 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -VGW plan-1 C 0.020 -VGW plan-1 C1 0.020 -VGW plan-1 C19 0.020 -VGW plan-1 C2 0.020 -VGW plan-1 C3 0.020 -VGW plan-1 C4 0.020 -VGW plan-1 C5 0.020 -VGW plan-1 C6 0.020 -VGW plan-1 C7 0.020 -VGW plan-1 C8 0.020 -VGW plan-1 H1 0.020 +VGW plan-1 C 0.020 +VGW plan-1 C1 0.020 +VGW plan-1 C2 0.020 +VGW plan-1 C3 0.020 +VGW plan-1 C4 0.020 +VGW plan-1 C5 0.020 +VGW plan-1 C8 0.020 +VGW plan-1 H1 0.020 VGW plan-1 H24 0.020 -VGW plan-1 H3 0.020 -VGW plan-1 H4 0.020 -VGW plan-1 N 0.020 -VGW plan-1 N1 0.020 -VGW plan-1 N4 0.020 -VGW plan-1 O 0.020 +VGW plan-1 H3 0.020 +VGW plan-1 N 0.020 +VGW plan-1 N4 0.020 VGW plan-2 C10 0.020 VGW plan-2 C11 0.020 VGW plan-2 C12 0.020 VGW plan-2 C13 0.020 VGW plan-2 C14 0.020 -VGW plan-2 C9 0.020 -VGW plan-2 H5 0.020 -VGW plan-2 H6 0.020 -VGW plan-2 N2 0.020 -VGW plan-2 N3 0.020 +VGW plan-2 C9 0.020 +VGW plan-2 H5 0.020 +VGW plan-2 H6 0.020 +VGW plan-2 N2 0.020 +VGW plan-2 N3 0.020 VGW plan-3 C20 0.020 VGW plan-3 C21 0.020 VGW plan-3 C22 0.020 VGW plan-3 C23 0.020 VGW plan-3 C24 0.020 VGW plan-3 C25 0.020 -VGW plan-3 CL 0.020 +VGW plan-3 CL 0.020 VGW plan-3 H21 0.020 VGW plan-3 H22 0.020 -VGW plan-3 N4 0.020 -VGW plan-3 N5 0.020 -VGW plan-4 C8 0.020 -VGW plan-4 C9 0.020 -VGW plan-4 H2 0.020 -VGW plan-4 N1 0.020 -VGW plan-5 C1 0.020 -VGW plan-5 C20 0.020 -VGW plan-5 H23 0.020 -VGW plan-5 N4 0.020 +VGW plan-3 N4 0.020 +VGW plan-3 N5 0.020 +VGW plan-4 C19 0.020 +VGW plan-4 C2 0.020 +VGW plan-4 C3 0.020 +VGW plan-4 C4 0.020 +VGW plan-4 C5 0.020 +VGW plan-4 C6 0.020 +VGW plan-4 C7 0.020 +VGW plan-4 C8 0.020 +VGW plan-4 H4 0.020 +VGW plan-4 N 0.020 +VGW plan-4 N1 0.020 +VGW plan-4 O 0.020 +VGW plan-5 C8 0.020 +VGW plan-5 C9 0.020 +VGW plan-5 H2 0.020 +VGW plan-5 N1 0.020 +VGW plan-6 C1 0.020 +VGW plan-6 C20 0.020 +VGW plan-6 H23 0.020 +VGW plan-6 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VGW ring-1 C1 YES +VGW ring-1 C2 YES +VGW ring-1 C3 YES +VGW ring-1 C4 YES +VGW ring-1 C5 YES +VGW ring-1 C YES +VGW ring-2 C10 YES +VGW ring-2 C11 YES +VGW ring-2 C12 YES +VGW ring-2 C13 YES +VGW ring-2 N2 YES +VGW ring-2 N3 YES +VGW ring-3 C14 NO +VGW ring-3 C15 NO +VGW ring-3 C16 NO +VGW ring-4 C20 YES +VGW ring-4 C21 YES +VGW ring-4 C22 YES +VGW ring-4 C23 YES +VGW ring-4 N5 YES +VGW ring-4 C24 YES +VGW ring-5 C3 YES +VGW ring-5 C4 YES +VGW ring-5 C6 YES +VGW ring-5 C7 YES +VGW ring-5 C8 YES +VGW ring-5 N YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -384,19 +487,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -VGW InChI InChI 1.03 InChI=1S/C26H24ClN7O/c1-26(2,25-30-13-16(14-31-25)15-4-5-15)33-21-11-23(35)34(3)22-7-6-17(10-18(21)22)32-20-8-9-29-24(27)19(20)12-28/h6-11,13-15,33H,4-5H2,1-3H3,(H,29,32) -VGW InChIKey InChI 1.03 NSEPTCJLWMVQFB-UHFFFAOYSA-N -VGW SMILES_CANONICAL CACTVS 3.385 CN1C(=O)C=C(NC(C)(C)c2ncc(cn2)C3CC3)c4cc(Nc5ccnc(Cl)c5C#N)ccc14 -VGW SMILES CACTVS 3.385 CN1C(=O)C=C(NC(C)(C)c2ncc(cn2)C3CC3)c4cc(Nc5ccnc(Cl)c5C#N)ccc14 -VGW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC(C)(c1ncc(cn1)C2CC2)NC3=CC(=O)N(c4c3cc(cc4)Nc5ccnc(c5C#N)Cl)C -VGW SMILES "OpenEye OEToolkits" 2.0.7 CC(C)(c1ncc(cn1)C2CC2)NC3=CC(=O)N(c4c3cc(cc4)Nc5ccnc(c5C#N)Cl)C +VGW InChI InChI 1.03 "InChI=1S/C26H24ClN7O/c1-26(2,25-30-13-16(14-31-25)15-4-5-15)33-21-11-23(35)34(3)22-7-6-17(10-18(21)22)32-20-8-9-29-24(27)19(20)12-28/h6-11,13-15,33H,4-5H2,1-3H3,(H,29,32)" +VGW InChIKey InChI 1.03 NSEPTCJLWMVQFB-UHFFFAOYSA-N +VGW SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)C=C(NC(C)(C)c2ncc(cn2)C3CC3)c4cc(Nc5ccnc(Cl)c5C#N)ccc14" +VGW SMILES CACTVS 3.385 "CN1C(=O)C=C(NC(C)(C)c2ncc(cn2)C3CC3)c4cc(Nc5ccnc(Cl)c5C#N)ccc14" +VGW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(c1ncc(cn1)C2CC2)NC3=CC(=O)N(c4c3cc(cc4)Nc5ccnc(c5C#N)Cl)C" +VGW SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(c1ncc(cn1)C2CC2)NC3=CC(=O)N(c4c3cc(cc4)Nc5ccnc(c5C#N)Cl)C" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VGW acedrg 243 "dictionary generator" -VGW acedrg_database 11 "data source" -VGW rdkit 2017.03.2 "Chemoinformatics tool" -VGW refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VGW acedrg 326 "dictionary generator" +VGW acedrg_database 12 "data source" +VGW rdkit 2023.03.3 "Chemoinformatics tool" +VGW servalcat 0.4.120 'optimization tool' diff --git a/v/VH5.cif b/v/VH5.cif index ca9f2d9ff..f05503b4a 100644 --- a/v/VH5.cif +++ b/v/VH5.cif @@ -7,126 +7,179 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VH5 VH5 2-chloranyl-4-[[4-(4-methylpiperazin-1-yl)-2-oxidanylidene-1H-quinolin-6-yl]amino]pyridine-3-carbonitrile NON-POLYMER 47 28 . +VH5 VH5 "2-chloranyl-4-[[4-(4-methylpiperazin-1-yl)-2-oxidanylidene-1H-quinolin-6-yl]amino]pyridine-3-carbonitrile" NON-POLYMER 47 28 . data_comp_VH5 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VH5 C1 C CR6 0 -26.773 8.731 13.990 -VH5 C2 C CR6 0 -25.650 9.454 14.454 -VH5 C3 C CR16 0 -24.479 9.393 13.708 -VH5 C4 C CR16 0 -24.449 8.645 12.557 -VH5 C5 C CR6 0 -24.862 10.149 16.743 -VH5 C6 C CR16 0 -24.739 11.299 17.537 -VH5 C8 C CR66 0 -23.197 10.164 18.991 -VH5 C9 C CR66 0 -23.303 8.994 18.211 -VH5 C12 C CR16 0 -21.729 7.889 19.726 -VH5 C19 C CSP 0 -28.031 8.729 14.693 -VH5 N5 N NSP 0 -29.053 8.718 15.218 -VH5 N N NRD6 0 -25.505 7.953 12.100 -VH5 C C CR6 0 -26.652 7.989 12.797 -VH5 CL CL CL 0 -27.981 7.073 12.154 -VH5 N1 N NH1 0 -25.719 10.198 15.623 -VH5 C10 C CR16 0 -24.153 9.010 17.079 -VH5 C11 C CR6 0 -22.543 7.823 18.596 -VH5 N3 N NR6 0 -22.613 6.641 17.855 -VH5 C17 C CH2 0 -21.884 6.444 16.596 -VH5 C16 C CH2 0 -22.758 5.808 15.536 -VH5 N4 N NT 0 -23.369 4.573 16.028 -VH5 C18 C CH3 0 -24.154 3.924 14.978 -VH5 C15 C CH2 0 -24.197 4.877 17.197 -VH5 C14 C CH2 0 -23.356 5.461 18.310 -VH5 C13 C CR6 0 -21.635 9.099 20.511 -VH5 O O O 0 -20.918 9.201 21.530 -VH5 N2 N NR6 0 -22.373 10.165 20.099 -VH5 C7 C CR16 0 -23.921 11.310 18.643 -VH5 H1 H H 0 -23.716 9.863 13.992 -VH5 H2 H H 0 -23.642 8.617 12.063 -VH5 H3 H H 0 -25.224 12.076 17.308 -VH5 H4 H H 0 -21.228 7.135 19.989 -VH5 H5 H H 0 -26.368 10.778 15.666 -VH5 H6 H H 0 -24.234 8.239 16.553 -VH5 H7 H H 0 -21.558 7.309 16.268 -VH5 H8 H H 0 -21.106 5.871 16.759 -VH5 H9 H H 0 -22.215 5.609 14.747 -VH5 H10 H H 0 -23.459 6.435 15.270 -VH5 H12 H H 0 -24.610 3.143 15.342 -VH5 H13 H H 0 -23.562 3.645 14.256 -VH5 H14 H H 0 -24.815 4.551 14.630 -VH5 H15 H H 0 -24.630 4.059 17.513 -VH5 H16 H H 0 -24.896 5.514 16.947 -VH5 H17 H H 0 -23.938 5.707 19.060 -VH5 H18 H H 0 -22.724 4.782 18.628 -VH5 H19 H H 0 -22.320 10.913 20.578 -VH5 H20 H H 0 -23.852 12.091 19.161 +VH5 C1 C1 C CR6 0 -26.932 9.541 13.624 +VH5 C2 C2 C CR6 0 -25.734 9.535 14.370 +VH5 C3 C3 C CR16 0 -24.647 8.886 13.779 +VH5 C4 C4 C CR16 0 -24.797 8.221 12.595 +VH5 C5 C5 C CR6 0 -24.813 10.194 16.742 +VH5 C6 C6 C CR16 0 -24.724 11.324 17.556 +VH5 C8 C7 C CR66 0 -23.228 10.178 19.043 +VH5 C9 C8 C CR66 0 -23.261 9.025 18.227 +VH5 C12 C9 C CR16 0 -21.731 7.951 19.801 +VH5 C19 C10 C CSP 0 -28.104 10.199 14.131 +VH5 N5 N1 N NSP 0 -29.037 10.722 14.535 +VH5 N N2 N N20 0 -25.949 8.189 11.917 +VH5 C C11 C CR6 0 -26.984 8.827 12.428 +VH5 CL CL1 CL CL 0 -28.452 8.756 11.512 +VH5 N1 N3 N NH1 0 -25.630 10.281 15.581 +VH5 C10 C12 C CR16 0 -24.085 9.063 17.085 +VH5 C11 C13 C CR6 0 -22.523 7.842 18.651 +VH5 N3 N4 N NH0 0 -22.438 6.636 17.866 +VH5 C17 C14 C CH2 0 -21.946 6.609 16.471 +VH5 C16 C15 C CH2 0 -22.876 5.818 15.566 +VH5 N4 N5 N N30 0 -23.209 4.496 16.145 +VH5 C18 C16 C CH3 0 -24.056 3.686 15.236 +VH5 C15 C17 C CH2 0 -23.802 4.625 17.494 +VH5 C14 C18 C CH2 0 -22.851 5.338 18.435 +VH5 C13 C19 C CR6 0 -21.709 9.140 20.606 +VH5 O O1 O O 0 -21.038 9.237 21.653 +VH5 N2 N6 N NH1 0 -22.456 10.189 20.181 +VH5 C7 C20 C CR16 0 -23.956 11.317 18.693 +VH5 H1 H1 H H 0 -23.818 8.875 14.219 +VH5 H2 H2 H H 0 -24.049 7.768 12.238 +VH5 H3 H3 H H 0 -25.210 12.102 17.326 +VH5 H4 H4 H H 0 -21.215 7.213 20.082 +VH5 H5 H5 H H 0 -26.172 10.960 15.605 +VH5 H6 H6 H H 0 -24.156 8.307 16.545 +VH5 H7 H7 H H 0 -21.860 7.521 16.128 +VH5 H8 H8 H H 0 -21.056 6.199 16.447 +VH5 H9 H9 H H 0 -22.437 5.693 14.695 +VH5 H10 H10 H H 0 -23.700 6.335 15.416 +VH5 H12 H12 H H 0 -24.915 4.140 15.080 +VH5 H13 H13 H H 0 -24.224 2.804 15.637 +VH5 H14 H14 H H 0 -23.595 3.560 14.378 +VH5 H15 H15 H H 0 -23.998 3.731 17.857 +VH5 H16 H16 H H 0 -24.648 5.126 17.445 +VH5 H17 H17 H H 0 -23.295 5.473 19.298 +VH5 H18 H18 H H 0 -22.063 4.775 18.586 +VH5 H19 H19 H H 0 -22.448 10.930 20.675 +VH5 H20 H20 H H 0 -23.910 12.089 19.224 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VH5 C1 C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]N)(CN){1|C<3>,1|H<1>} +VH5 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[6a]H){1|Cl<1>,1|H<1>,1|N<2>} +VH5 C3 C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(H){1|C<2>,1|C<3>} +VH5 C4 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|Cl<1>,1|C<3>,1|N<3>} +VH5 C5 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(NC[6a]H){1|H<1>,2|C<3>} +VH5 C6 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +VH5 C8 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]H){1|N<3>,1|O<1>,2|C<3>,2|H<1>} +VH5 C9 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]N[6])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|C<4>,3|H<1>} +VH5 C12 C[6a](C[6a]C[6a,6a]N[6])(C[6a]N[6a]O)(H){1|H<1>,2|C<3>,2|C<4>} +VH5 C19 C(C[6a]C[6a]2)(N) +VH5 N5 N(CC[6a]) +VH5 N N[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +VH5 C C[6a](C[6a]C[6a]C)(N[6a]C[6a])(Cl){1|C<3>,1|H<1>,1|N<3>} +VH5 CL Cl(C[6a]C[6a]N[6a]) +VH5 N1 N(C[6a]C[6a]2)2(H) +VH5 C10 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(H){1|H<1>,2|C<3>,2|N<3>} +VH5 C11 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(N[6]C[6]2){1|N<3>,1|O<1>,2|C<3>,2|C<4>,5|H<1>} +VH5 N3 N[6](C[6a]C[6a,6a]C[6a])(C[6]C[6]HH)2{1|N<3>,3|C<3>,5|H<1>} +VH5 C17 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>} +VH5 C16 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +VH5 N4 N[6](C[6]C[6]HH)2(CH3){1|N<3>,4|H<1>} +VH5 C18 C(N[6]C[6]2)(H)3 +VH5 C15 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +VH5 C14 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>} +VH5 C13 C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]H)(O){1|N<3>,2|C<3>} +VH5 O O(C[6a]C[6a]N[6a]) +VH5 N2 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(H){2|H<1>,3|C<3>} +VH5 C7 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +VH5 H1 H(C[6a]C[6a]2) +VH5 H2 H(C[6a]C[6a]N[6a]) +VH5 H3 H(C[6a]C[6a]2) +VH5 H4 H(C[6a]C[6a]2) +VH5 H5 H(NC[6a]2) +VH5 H6 H(C[6a]C[6a,6a]C[6a]) +VH5 H7 H(C[6]C[6]N[6]H) +VH5 H8 H(C[6]C[6]N[6]H) +VH5 H9 H(C[6]C[6]N[6]H) +VH5 H10 H(C[6]C[6]N[6]H) +VH5 H12 H(CN[6]HH) +VH5 H13 H(CN[6]HH) +VH5 H14 H(CN[6]HH) +VH5 H15 H(C[6]C[6]N[6]H) +VH5 H16 H(C[6]C[6]N[6]H) +VH5 H17 H(C[6]C[6]N[6]H) +VH5 H18 H(C[6]C[6]N[6]H) +VH5 H19 H(N[6a]C[6a,6a]C[6a]) +VH5 H20 H(C[6a]C[6a,6a]C[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VH5 C CL SINGLE n 1.736 0.0129 1.736 0.0129 -VH5 N C SINGLE y 1.334 0.0126 1.334 0.0126 -VH5 C4 N DOUBLE y 1.337 0.0100 1.337 0.0100 -VH5 C1 C DOUBLE y 1.400 0.0159 1.400 0.0159 -VH5 C3 C4 SINGLE y 1.369 0.0100 1.369 0.0100 -VH5 C1 C19 SINGLE n 1.440 0.0102 1.440 0.0102 -VH5 C1 C2 SINGLE y 1.410 0.0100 1.410 0.0100 -VH5 C19 N5 TRIPLE n 1.149 0.0200 1.149 0.0200 -VH5 C2 C3 DOUBLE y 1.385 0.0135 1.385 0.0135 -VH5 C2 N1 SINGLE n 1.381 0.0175 1.381 0.0175 -VH5 C5 N1 SINGLE n 1.400 0.0200 1.400 0.0200 -VH5 C17 C16 SINGLE n 1.511 0.0100 1.511 0.0100 -VH5 C16 N4 SINGLE n 1.462 0.0100 1.462 0.0100 -VH5 N4 C18 SINGLE n 1.462 0.0100 1.462 0.0100 -VH5 N3 C17 SINGLE n 1.463 0.0105 1.463 0.0105 -VH5 N4 C15 SINGLE n 1.462 0.0100 1.462 0.0100 -VH5 C5 C10 SINGLE y 1.368 0.0156 1.368 0.0156 -VH5 C5 C6 DOUBLE y 1.395 0.0130 1.395 0.0130 -VH5 C9 C10 DOUBLE y 1.405 0.0125 1.405 0.0125 -VH5 C6 C7 SINGLE y 1.373 0.0100 1.373 0.0100 -VH5 C11 N3 SINGLE n 1.387 0.0200 1.387 0.0200 -VH5 N3 C14 SINGLE n 1.463 0.0105 1.463 0.0105 -VH5 C15 C14 SINGLE n 1.511 0.0100 1.511 0.0100 -VH5 C9 C11 SINGLE y 1.420 0.0187 1.420 0.0187 -VH5 C8 C9 SINGLE y 1.404 0.0111 1.404 0.0111 -VH5 C8 C7 DOUBLE y 1.397 0.0100 1.397 0.0100 -VH5 C12 C11 DOUBLE y 1.385 0.0135 1.385 0.0135 -VH5 C8 N2 SINGLE y 1.379 0.0100 1.379 0.0100 -VH5 C12 C13 SINGLE y 1.442 0.0100 1.442 0.0100 -VH5 C13 N2 SINGLE y 1.359 0.0100 1.359 0.0100 -VH5 C13 O DOUBLE n 1.249 0.0100 1.249 0.0100 -VH5 C3 H1 SINGLE n 1.082 0.0130 0.940 0.0164 -VH5 C4 H2 SINGLE n 1.082 0.0130 0.946 0.0103 -VH5 C6 H3 SINGLE n 1.082 0.0130 0.945 0.0117 -VH5 C12 H4 SINGLE n 1.082 0.0130 0.943 0.0168 -VH5 N1 H5 SINGLE n 1.016 0.0100 0.870 0.0200 -VH5 C10 H6 SINGLE n 1.082 0.0130 0.940 0.0175 -VH5 C17 H7 SINGLE n 1.089 0.0100 0.980 0.0187 -VH5 C17 H8 SINGLE n 1.089 0.0100 0.980 0.0187 -VH5 C16 H9 SINGLE n 1.089 0.0100 0.978 0.0109 -VH5 C16 H10 SINGLE n 1.089 0.0100 0.978 0.0109 -VH5 C18 H12 SINGLE n 1.089 0.0100 0.975 0.0100 -VH5 C18 H13 SINGLE n 1.089 0.0100 0.975 0.0100 -VH5 C18 H14 SINGLE n 1.089 0.0100 0.975 0.0100 -VH5 C15 H15 SINGLE n 1.089 0.0100 0.978 0.0109 -VH5 C15 H16 SINGLE n 1.089 0.0100 0.978 0.0109 -VH5 C14 H17 SINGLE n 1.089 0.0100 0.980 0.0187 -VH5 C14 H18 SINGLE n 1.089 0.0100 0.980 0.0187 -VH5 N2 H19 SINGLE n 1.016 0.0100 0.888 0.0200 -VH5 C7 H20 SINGLE n 1.082 0.0130 0.939 0.0133 +VH5 C CL SINGLE n 1.732 0.0108 1.732 0.0108 +VH5 N C SINGLE y 1.320 0.0100 1.320 0.0100 +VH5 C4 N DOUBLE y 1.338 0.0100 1.338 0.0100 +VH5 C1 C DOUBLE y 1.394 0.0122 1.394 0.0122 +VH5 C3 C4 SINGLE y 1.366 0.0100 1.366 0.0100 +VH5 C1 C19 SINGLE n 1.436 0.0100 1.436 0.0100 +VH5 C1 C2 SINGLE y 1.406 0.0100 1.406 0.0100 +VH5 C19 N5 TRIPLE n 1.143 0.0104 1.143 0.0104 +VH5 C2 C3 DOUBLE y 1.392 0.0135 1.392 0.0135 +VH5 C2 N1 SINGLE n 1.392 0.0200 1.392 0.0200 +VH5 C5 N1 SINGLE n 1.403 0.0148 1.403 0.0148 +VH5 C17 C16 SINGLE n 1.512 0.0112 1.512 0.0112 +VH5 C16 N4 SINGLE n 1.462 0.0119 1.462 0.0119 +VH5 N4 C18 SINGLE n 1.465 0.0124 1.465 0.0124 +VH5 N3 C17 SINGLE n 1.467 0.0100 1.467 0.0100 +VH5 N4 C15 SINGLE n 1.462 0.0119 1.462 0.0119 +VH5 C5 C10 SINGLE y 1.383 0.0100 1.383 0.0100 +VH5 C5 C6 DOUBLE y 1.393 0.0123 1.393 0.0123 +VH5 C9 C10 DOUBLE y 1.403 0.0100 1.403 0.0100 +VH5 C6 C7 SINGLE y 1.376 0.0115 1.376 0.0115 +VH5 C11 N3 SINGLE n 1.420 0.0125 1.420 0.0125 +VH5 N3 C14 SINGLE n 1.467 0.0100 1.467 0.0100 +VH5 C15 C14 SINGLE n 1.512 0.0112 1.512 0.0112 +VH5 C9 C11 SINGLE y 1.442 0.0100 1.442 0.0100 +VH5 C8 C9 SINGLE y 1.409 0.0163 1.409 0.0163 +VH5 C8 C7 DOUBLE y 1.398 0.0100 1.398 0.0100 +VH5 C12 C11 DOUBLE y 1.388 0.0141 1.388 0.0141 +VH5 C8 N2 SINGLE y 1.379 0.0100 1.379 0.0100 +VH5 C12 C13 SINGLE y 1.438 0.0123 1.438 0.0123 +VH5 C13 N2 SINGLE y 1.361 0.0106 1.361 0.0106 +VH5 C13 O DOUBLE n 1.247 0.0100 1.247 0.0100 +VH5 C3 H1 SINGLE n 1.085 0.0150 0.939 0.0137 +VH5 C4 H2 SINGLE n 1.085 0.0150 0.944 0.0118 +VH5 C6 H3 SINGLE n 1.085 0.0150 0.945 0.0107 +VH5 C12 H4 SINGLE n 1.085 0.0150 0.943 0.0186 +VH5 N1 H5 SINGLE n 1.013 0.0120 0.870 0.0200 +VH5 C10 H6 SINGLE n 1.085 0.0150 0.943 0.0160 +VH5 C17 H7 SINGLE n 1.092 0.0100 0.980 0.0165 +VH5 C17 H8 SINGLE n 1.092 0.0100 0.980 0.0165 +VH5 C16 H9 SINGLE n 1.092 0.0100 0.983 0.0115 +VH5 C16 H10 SINGLE n 1.092 0.0100 0.983 0.0115 +VH5 C18 H12 SINGLE n 1.092 0.0100 0.980 0.0200 +VH5 C18 H13 SINGLE n 1.092 0.0100 0.980 0.0200 +VH5 C18 H14 SINGLE n 1.092 0.0100 0.980 0.0200 +VH5 C15 H15 SINGLE n 1.092 0.0100 0.983 0.0115 +VH5 C15 H16 SINGLE n 1.092 0.0100 0.983 0.0115 +VH5 C14 H17 SINGLE n 1.092 0.0100 0.980 0.0165 +VH5 C14 H18 SINGLE n 1.092 0.0100 0.980 0.0165 +VH5 N2 H19 SINGLE n 1.013 0.0120 0.891 0.0200 +VH5 C7 H20 SINGLE n 1.085 0.0150 0.938 0.0113 loop_ _chem_comp_angle.comp_id @@ -135,92 +188,92 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VH5 C C1 C19 118.710 3.00 -VH5 C C1 C2 119.907 1.75 -VH5 C19 C1 C2 121.383 2.08 -VH5 C1 C2 C3 119.102 1.58 -VH5 C1 C2 N1 118.850 2.76 -VH5 C3 C2 N1 122.049 2.70 -VH5 C4 C3 C2 119.576 1.50 -VH5 C4 C3 H1 120.428 1.50 -VH5 C2 C3 H1 119.995 1.50 -VH5 N C4 C3 122.605 1.50 -VH5 N C4 H2 118.846 1.50 -VH5 C3 C4 H2 118.549 1.50 -VH5 N1 C5 C10 120.190 2.92 -VH5 N1 C5 C6 120.337 2.70 -VH5 C10 C5 C6 119.473 2.03 -VH5 C5 C6 C7 120.706 1.50 -VH5 C5 C6 H3 119.607 1.50 -VH5 C7 C6 H3 119.686 1.50 -VH5 C9 C8 C7 120.195 1.50 -VH5 C9 C8 N2 119.516 1.50 -VH5 C7 C8 N2 120.290 1.50 -VH5 C10 C9 C11 121.291 1.50 -VH5 C10 C9 C8 119.124 1.50 -VH5 C11 C9 C8 119.585 1.50 -VH5 C11 C12 C13 120.492 1.50 -VH5 C11 C12 H4 120.279 1.50 -VH5 C13 C12 H4 119.229 1.50 -VH5 C1 C19 N5 177.968 1.50 -VH5 C N C4 117.231 1.50 -VH5 CL C N 116.999 1.50 -VH5 CL C C1 121.422 1.50 -VH5 N C C1 121.579 1.50 -VH5 C2 N1 C5 126.630 2.45 -VH5 C2 N1 H5 116.643 2.14 -VH5 C5 N1 H5 116.726 2.39 -VH5 C5 C10 C9 120.442 1.50 -VH5 C5 C10 H6 120.032 1.50 -VH5 C9 C10 H6 119.525 1.50 -VH5 N3 C11 C9 119.655 1.50 -VH5 N3 C11 C12 121.939 1.87 -VH5 C9 C11 C12 118.406 1.58 -VH5 C17 N3 C11 123.369 1.59 -VH5 C17 N3 C14 113.262 1.54 -VH5 C11 N3 C14 123.369 1.59 -VH5 C16 C17 N3 110.454 1.50 -VH5 C16 C17 H7 109.514 1.50 -VH5 C16 C17 H8 109.514 1.50 -VH5 N3 C17 H7 109.564 1.50 -VH5 N3 C17 H8 109.564 1.50 -VH5 H7 C17 H8 108.196 1.50 -VH5 C17 C16 N4 110.838 1.50 -VH5 C17 C16 H9 109.482 1.50 -VH5 C17 C16 H10 109.482 1.50 -VH5 N4 C16 H9 109.480 1.50 -VH5 N4 C16 H10 109.480 1.50 -VH5 H9 C16 H10 108.187 1.50 -VH5 C16 N4 C18 110.746 1.50 -VH5 C16 N4 C15 109.130 1.50 -VH5 C18 N4 C15 110.746 1.50 -VH5 N4 C18 H12 109.526 1.50 -VH5 N4 C18 H13 109.526 1.50 -VH5 N4 C18 H14 109.526 1.50 -VH5 H12 C18 H13 109.428 1.50 -VH5 H12 C18 H14 109.428 1.50 -VH5 H13 C18 H14 109.428 1.50 -VH5 N4 C15 C14 110.838 1.50 -VH5 N4 C15 H15 109.480 1.50 -VH5 N4 C15 H16 109.480 1.50 -VH5 C14 C15 H15 109.482 1.50 -VH5 C14 C15 H16 109.482 1.50 -VH5 H15 C15 H16 108.187 1.50 -VH5 N3 C14 C15 110.454 1.50 -VH5 N3 C14 H17 109.564 1.50 -VH5 N3 C14 H18 109.564 1.50 -VH5 C15 C14 H17 109.514 1.50 -VH5 C15 C14 H18 109.514 1.50 -VH5 H17 C14 H18 108.196 1.50 -VH5 C12 C13 N2 117.130 1.50 -VH5 C12 C13 O 123.424 1.50 -VH5 N2 C13 O 119.445 1.50 -VH5 C8 N2 C13 124.871 1.50 -VH5 C8 N2 H19 117.667 1.50 -VH5 C13 N2 H19 117.462 1.50 -VH5 C6 C7 C8 120.059 1.50 -VH5 C6 C7 H20 119.649 1.50 -VH5 C8 C7 H20 120.291 1.50 +VH5 C C1 C19 121.864 1.50 +VH5 C C1 C2 119.434 2.77 +VH5 C19 C1 C2 118.702 3.00 +VH5 C1 C2 C3 118.431 2.44 +VH5 C1 C2 N1 120.298 1.50 +VH5 C3 C2 N1 121.272 3.00 +VH5 C4 C3 C2 119.573 1.51 +VH5 C4 C3 H1 120.480 1.50 +VH5 C2 C3 H1 119.947 1.50 +VH5 N C4 C3 122.369 1.50 +VH5 N C4 H2 118.968 1.50 +VH5 C3 C4 H2 118.663 1.50 +VH5 N1 C5 C10 121.891 2.02 +VH5 N1 C5 C6 119.088 3.00 +VH5 C10 C5 C6 119.021 1.50 +VH5 C5 C6 C7 120.701 1.50 +VH5 C5 C6 H3 119.370 1.50 +VH5 C7 C6 H3 119.929 1.50 +VH5 C9 C8 C7 120.305 1.50 +VH5 C9 C8 N2 119.404 1.50 +VH5 C7 C8 N2 120.291 1.50 +VH5 C10 C9 C11 121.180 1.50 +VH5 C10 C9 C8 119.290 1.50 +VH5 C11 C9 C8 119.530 1.50 +VH5 C11 C12 C13 120.391 1.50 +VH5 C11 C12 H4 120.180 1.50 +VH5 C13 C12 H4 119.429 1.54 +VH5 C1 C19 N5 180.000 3.00 +VH5 C N C4 117.246 1.52 +VH5 CL C N 116.344 1.50 +VH5 CL C C1 120.708 1.50 +VH5 N C C1 122.947 1.50 +VH5 C2 N1 C5 126.524 3.00 +VH5 C2 N1 H5 116.754 3.00 +VH5 C5 N1 H5 116.722 3.00 +VH5 C5 C10 C9 120.465 1.50 +VH5 C5 C10 H6 119.851 1.50 +VH5 C9 C10 H6 119.684 1.50 +VH5 N3 C11 C9 118.930 1.50 +VH5 N3 C11 C12 121.932 1.50 +VH5 C9 C11 C12 119.137 2.65 +VH5 C17 N3 C11 121.767 1.50 +VH5 C17 N3 C14 116.466 1.50 +VH5 C11 N3 C14 121.767 1.50 +VH5 C16 C17 N3 109.596 1.50 +VH5 C16 C17 H7 109.538 1.50 +VH5 C16 C17 H8 109.538 1.50 +VH5 N3 C17 H7 110.091 1.50 +VH5 N3 C17 H8 110.091 1.50 +VH5 H7 C17 H8 108.159 1.50 +VH5 C17 C16 N4 110.904 1.50 +VH5 C17 C16 H9 109.480 1.50 +VH5 C17 C16 H10 109.480 1.50 +VH5 N4 C16 H9 109.438 1.50 +VH5 N4 C16 H10 109.438 1.50 +VH5 H9 C16 H10 108.210 1.50 +VH5 C16 N4 C18 110.681 1.50 +VH5 C16 N4 C15 109.327 1.83 +VH5 C18 N4 C15 110.681 1.50 +VH5 N4 C18 H12 109.514 1.50 +VH5 N4 C18 H13 109.514 1.50 +VH5 N4 C18 H14 109.514 1.50 +VH5 H12 C18 H13 109.444 1.72 +VH5 H12 C18 H14 109.444 1.72 +VH5 H13 C18 H14 109.444 1.72 +VH5 N4 C15 C14 110.904 1.50 +VH5 N4 C15 H15 109.438 1.50 +VH5 N4 C15 H16 109.438 1.50 +VH5 C14 C15 H15 109.480 1.50 +VH5 C14 C15 H16 109.480 1.50 +VH5 H15 C15 H16 108.210 1.50 +VH5 N3 C14 C15 109.596 1.50 +VH5 N3 C14 H17 110.091 1.50 +VH5 N3 C14 H18 110.091 1.50 +VH5 C15 C14 H17 109.538 1.50 +VH5 C15 C14 H18 109.538 1.50 +VH5 H17 C14 H18 108.159 1.50 +VH5 C12 C13 N2 116.917 1.50 +VH5 C12 C13 O 123.043 2.76 +VH5 N2 C13 O 120.040 1.50 +VH5 C8 N2 C13 124.621 1.50 +VH5 C8 N2 H19 117.728 2.30 +VH5 C13 N2 H19 117.651 1.68 +VH5 C6 C7 C8 120.216 1.50 +VH5 C6 C7 H20 119.596 1.50 +VH5 C8 C7 H20 120.189 1.50 loop_ _chem_comp_tor.comp_id @@ -232,34 +285,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VH5 const_56 C19 C1 C2 N1 0.000 10.0 2 -VH5 const_40 CL C C1 C19 0.000 10.0 2 -VH5 other_tor_1 N5 C19 C1 C 90.000 10.0 1 -VH5 const_42 CL C N C4 180.000 10.0 2 -VH5 sp2_sp2_9 C9 C11 N3 C17 180.000 5.0 2 -VH5 sp2_sp3_4 C11 N3 C17 C16 180.000 10.0 6 -VH5 sp2_sp3_7 C17 N3 C14 C15 0.000 10.0 6 -VH5 sp3_sp3_1 N4 C16 C17 N3 -60.000 10.0 3 -VH5 sp3_sp3_11 C17 C16 N4 C18 180.000 10.0 3 -VH5 sp2_sp2_1 C1 C2 N1 C5 180.000 5.0 2 -VH5 const_51 N1 C2 C3 C4 180.000 10.0 2 -VH5 sp3_sp3_32 H12 C18 N4 C16 -60.000 10.0 3 -VH5 sp3_sp3_17 C14 C15 N4 C18 60.000 10.0 3 -VH5 sp3_sp3_22 N3 C14 C15 N4 60.000 10.0 3 -VH5 const_35 O C13 N2 C8 180.000 10.0 2 -VH5 const_45 C2 C3 C4 N 0.000 10.0 2 -VH5 const_43 C3 C4 N C 0.000 10.0 2 -VH5 sp2_sp2_5 C10 C5 N1 C2 180.000 5.0 2 -VH5 const_sp2_sp2_2 C9 C10 C5 N1 180.000 5.0 2 -VH5 const_59 N1 C5 C6 C7 180.000 10.0 2 -VH5 const_17 C5 C6 C7 C8 0.000 10.0 2 -VH5 const_61 C9 C8 N2 C13 0.000 10.0 2 -VH5 const_13 C6 C7 C8 C9 0.000 10.0 2 -VH5 const_sp2_sp2_9 C7 C8 C9 C10 0.000 5.0 2 -VH5 const_sp2_sp2_6 C5 C10 C9 C11 180.000 5.0 2 -VH5 const_24 N3 C11 C9 C10 0.000 10.0 2 -VH5 const_27 N3 C11 C12 C13 180.000 10.0 2 -VH5 const_30 C11 C12 C13 O 180.000 10.0 2 +VH5 const_0 C19 C1 C2 N1 0.000 0.0 1 +VH5 const_1 CL C C1 C19 0.000 0.0 1 +VH5 const_2 CL C N C4 180.000 0.0 1 +VH5 sp2_sp2_1 C9 C11 N3 C17 180.000 5.0 2 +VH5 sp2_sp3_1 C11 N3 C17 C16 180.000 20.0 6 +VH5 sp2_sp3_2 C17 N3 C14 C15 0.000 20.0 6 +VH5 sp3_sp3_1 N4 C16 C17 N3 -60.000 10.0 3 +VH5 sp3_sp3_2 C17 C16 N4 C18 180.000 10.0 3 +VH5 sp2_sp2_2 C1 C2 N1 C5 180.000 5.0 2 +VH5 const_3 N1 C2 C3 C4 180.000 0.0 1 +VH5 sp3_sp3_3 H12 C18 N4 C16 -60.000 10.0 3 +VH5 sp3_sp3_4 C14 C15 N4 C18 60.000 10.0 3 +VH5 sp3_sp3_5 N3 C14 C15 N4 60.000 10.0 3 +VH5 const_4 O C13 N2 C8 180.000 0.0 1 +VH5 const_5 C2 C3 C4 N 0.000 0.0 1 +VH5 const_6 C3 C4 N C 0.000 0.0 1 +VH5 sp2_sp2_3 C10 C5 N1 C2 180.000 5.0 2 +VH5 const_7 C9 C10 C5 N1 180.000 0.0 1 +VH5 const_8 N1 C5 C6 C7 180.000 0.0 1 +VH5 const_9 C5 C6 C7 C8 0.000 0.0 1 +VH5 const_10 C9 C8 N2 C13 0.000 0.0 1 +VH5 const_11 C6 C7 C8 C9 0.000 0.0 1 +VH5 const_12 C7 C8 C9 C10 0.000 0.0 1 +VH5 const_13 C5 C10 C9 C11 180.000 0.0 1 +VH5 const_14 N3 C11 C9 C10 0.000 0.0 1 +VH5 const_15 N3 C11 C12 C13 180.000 0.0 1 +VH5 const_16 C11 C12 C13 O 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -276,43 +328,79 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -VH5 plan-1 C10 0.020 -VH5 plan-1 C11 0.020 -VH5 plan-1 C12 0.020 -VH5 plan-1 C13 0.020 -VH5 plan-1 C5 0.020 -VH5 plan-1 C6 0.020 -VH5 plan-1 C7 0.020 -VH5 plan-1 C8 0.020 -VH5 plan-1 C9 0.020 -VH5 plan-1 H19 0.020 -VH5 plan-1 H20 0.020 -VH5 plan-1 H3 0.020 -VH5 plan-1 H4 0.020 -VH5 plan-1 H6 0.020 -VH5 plan-1 N1 0.020 -VH5 plan-1 N2 0.020 -VH5 plan-1 N3 0.020 -VH5 plan-1 O 0.020 -VH5 plan-2 C 0.020 -VH5 plan-2 C1 0.020 -VH5 plan-2 C19 0.020 -VH5 plan-2 C2 0.020 -VH5 plan-2 C3 0.020 -VH5 plan-2 C4 0.020 -VH5 plan-2 CL 0.020 -VH5 plan-2 H1 0.020 -VH5 plan-2 H2 0.020 -VH5 plan-2 N 0.020 -VH5 plan-2 N1 0.020 -VH5 plan-3 C2 0.020 -VH5 plan-3 C5 0.020 -VH5 plan-3 H5 0.020 -VH5 plan-3 N1 0.020 -VH5 plan-4 C11 0.020 -VH5 plan-4 C14 0.020 -VH5 plan-4 C17 0.020 -VH5 plan-4 N3 0.020 +VH5 plan-1 C 0.020 +VH5 plan-1 C1 0.020 +VH5 plan-1 C19 0.020 +VH5 plan-1 C2 0.020 +VH5 plan-1 C3 0.020 +VH5 plan-1 C4 0.020 +VH5 plan-1 CL 0.020 +VH5 plan-1 H1 0.020 +VH5 plan-1 H2 0.020 +VH5 plan-1 N 0.020 +VH5 plan-1 N1 0.020 +VH5 plan-2 C10 0.020 +VH5 plan-2 C11 0.020 +VH5 plan-2 C5 0.020 +VH5 plan-2 C6 0.020 +VH5 plan-2 C7 0.020 +VH5 plan-2 C8 0.020 +VH5 plan-2 C9 0.020 +VH5 plan-2 H20 0.020 +VH5 plan-2 H3 0.020 +VH5 plan-2 H6 0.020 +VH5 plan-2 N1 0.020 +VH5 plan-2 N2 0.020 +VH5 plan-3 C10 0.020 +VH5 plan-3 C11 0.020 +VH5 plan-3 C12 0.020 +VH5 plan-3 C13 0.020 +VH5 plan-3 C7 0.020 +VH5 plan-3 C8 0.020 +VH5 plan-3 C9 0.020 +VH5 plan-3 H19 0.020 +VH5 plan-3 H4 0.020 +VH5 plan-3 N2 0.020 +VH5 plan-3 N3 0.020 +VH5 plan-3 O 0.020 +VH5 plan-4 C2 0.020 +VH5 plan-4 C5 0.020 +VH5 plan-4 H5 0.020 +VH5 plan-4 N1 0.020 +VH5 plan-5 C11 0.020 +VH5 plan-5 C14 0.020 +VH5 plan-5 C17 0.020 +VH5 plan-5 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VH5 ring-1 C1 YES +VH5 ring-1 C2 YES +VH5 ring-1 C3 YES +VH5 ring-1 C4 YES +VH5 ring-1 N YES +VH5 ring-1 C YES +VH5 ring-2 C5 YES +VH5 ring-2 C6 YES +VH5 ring-2 C8 YES +VH5 ring-2 C9 YES +VH5 ring-2 C10 YES +VH5 ring-2 C7 YES +VH5 ring-3 C8 YES +VH5 ring-3 C9 YES +VH5 ring-3 C12 YES +VH5 ring-3 C11 YES +VH5 ring-3 C13 YES +VH5 ring-3 N2 YES +VH5 ring-4 N3 NO +VH5 ring-4 C17 NO +VH5 ring-4 C16 NO +VH5 ring-4 N4 NO +VH5 ring-4 C15 NO +VH5 ring-4 C14 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -320,19 +408,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -VH5 InChI InChI 1.03 InChI=1S/C20H19ClN6O/c1-26-6-8-27(9-7-26)18-11-19(28)25-16-3-2-13(10-14(16)18)24-17-4-5-23-20(21)15(17)12-22/h2-5,10-11H,6-9H2,1H3,(H,23,24)(H,25,28) -VH5 InChIKey InChI 1.03 SYEISTIQVVVHKQ-UHFFFAOYSA-N -VH5 SMILES_CANONICAL CACTVS 3.385 CN1CCN(CC1)C2=CC(=O)Nc3ccc(Nc4ccnc(Cl)c4C#N)cc23 -VH5 SMILES CACTVS 3.385 CN1CCN(CC1)C2=CC(=O)Nc3ccc(Nc4ccnc(Cl)c4C#N)cc23 -VH5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CN1CCN(CC1)C2=CC(=O)Nc3c2cc(cc3)Nc4ccnc(c4C#N)Cl -VH5 SMILES "OpenEye OEToolkits" 2.0.7 CN1CCN(CC1)C2=CC(=O)Nc3c2cc(cc3)Nc4ccnc(c4C#N)Cl +VH5 InChI InChI 1.03 "InChI=1S/C20H19ClN6O/c1-26-6-8-27(9-7-26)18-11-19(28)25-16-3-2-13(10-14(16)18)24-17-4-5-23-20(21)15(17)12-22/h2-5,10-11H,6-9H2,1H3,(H,23,24)(H,25,28)" +VH5 InChIKey InChI 1.03 SYEISTIQVVVHKQ-UHFFFAOYSA-N +VH5 SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)C2=CC(=O)Nc3ccc(Nc4ccnc(Cl)c4C#N)cc23" +VH5 SMILES CACTVS 3.385 "CN1CCN(CC1)C2=CC(=O)Nc3ccc(Nc4ccnc(Cl)c4C#N)cc23" +VH5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1)C2=CC(=O)Nc3c2cc(cc3)Nc4ccnc(c4C#N)Cl" +VH5 SMILES "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1)C2=CC(=O)Nc3c2cc(cc3)Nc4ccnc(c4C#N)Cl" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VH5 acedrg 243 "dictionary generator" -VH5 acedrg_database 11 "data source" -VH5 rdkit 2017.03.2 "Chemoinformatics tool" -VH5 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VH5 acedrg 326 "dictionary generator" +VH5 acedrg_database 12 "data source" +VH5 rdkit 2023.03.3 "Chemoinformatics tool" +VH5 servalcat 0.4.120 'optimization tool' diff --git a/v/VH8.cif b/v/VH8.cif index aefbea836..ebc3764be 100644 --- a/v/VH8.cif +++ b/v/VH8.cif @@ -7,115 +7,163 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VH8 VH8 2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1H-quinolin-4-yl]amino]-N-methyl-ethanamide NON-POLYMER 42 27 . +VH8 VH8 "2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1H-quinolin-4-yl]amino]-N-methyl-ethanamide" NON-POLYMER 42 27 . data_comp_VH8 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VH8 C10 C CR66 0 1.936 1.444 0.106 -VH8 C13 C CR16 0 4.322 0.932 0.308 -VH8 C14 C CR6 0 4.643 2.318 0.053 -VH8 CL CL CL 0 -5.113 -2.324 -0.279 -VH8 C C CR6 0 -3.929 -1.313 0.492 -VH8 C4 C CR6 0 -3.354 -0.208 -0.171 -VH8 C5 C CSP 0 -3.766 0.083 -1.522 -VH8 N1 N NSP 0 -4.119 0.322 -2.588 -VH8 C3 C CR6 0 -2.398 0.574 0.517 -VH8 C2 C CR16 0 -2.074 0.207 1.819 -VH8 C1 C CR16 0 -2.678 -0.887 2.387 -VH8 N N NRD6 0 -3.589 -1.638 1.749 -VH8 N2 N NH1 0 -1.794 1.672 -0.091 -VH8 C6 C CR6 0 -0.421 2.019 -0.103 -VH8 C11 C CR16 0 0.571 1.078 0.115 -VH8 C12 C CR6 0 3.004 0.498 0.328 -VH8 N4 N NH1 0 2.715 -0.839 0.581 -VH8 C15 C CH2 0 3.414 -1.943 -0.044 -VH8 C16 C C 0 2.527 -3.094 -0.512 -VH8 O1 O O 0 1.327 -2.897 -0.705 -VH8 O O O 0 5.812 2.757 0.019 -VH8 N3 N NR6 0 3.599 3.168 -0.154 -VH8 C9 C CR66 0 2.269 2.794 -0.138 -VH8 C8 C CR16 0 1.260 3.738 -0.362 -VH8 C7 C CR16 0 -0.061 3.353 -0.344 -VH8 N5 N NH1 0 3.124 -4.272 -0.713 -VH8 C17 C CH3 0 2.443 -5.454 -1.214 -VH8 H1 H H 0 5.023 0.319 0.454 -VH8 H2 H H 0 -1.438 0.703 2.302 -VH8 H3 H H 0 -2.442 -1.118 3.273 -VH8 H4 H H 0 -2.329 2.225 -0.499 -VH8 H5 H H 0 0.337 0.185 0.277 -VH8 H8 H H 0 2.103 -1.032 1.167 -VH8 H6 H H 0 4.069 -2.299 0.597 -VH8 H7 H H 0 3.915 -1.610 -0.821 -VH8 H9 H H 0 3.788 4.023 -0.310 -VH8 H10 H H 0 1.480 4.636 -0.525 -VH8 H11 H H 0 -0.736 3.997 -0.496 -VH8 H12 H H 0 3.976 -4.338 -0.538 -VH8 H13 H H 0 1.494 -5.405 -1.019 -VH8 H14 H H 0 2.814 -6.244 -0.788 -VH8 H15 H H 0 2.572 -5.520 -2.174 +VH8 C10 C1 C CR66 0 0.318 -1.157 -1.190 +VH8 C13 C2 C CR16 0 -0.097 -3.547 -1.393 +VH8 C14 C3 C CR6 0 0.659 -3.592 -2.615 +VH8 CL CL1 CL CL 0 0.775 7.620 0.301 +VH8 C C4 C CR6 0 1.519 6.104 -0.087 +VH8 C4 C5 C CR6 0 0.769 4.930 -0.091 +VH8 C5 C6 C CSP 0 -0.639 4.963 0.195 +VH8 N1 N1 N NSP 0 -1.758 4.990 0.422 +VH8 C3 C7 C CR6 0 1.399 3.723 -0.462 +VH8 C2 C8 C CR16 0 2.774 3.793 -0.697 +VH8 C1 C9 C CR16 0 3.422 4.995 -0.660 +VH8 N N2 N N20 0 2.810 6.144 -0.355 +VH8 N2 N3 N NH1 0 0.680 2.491 -0.446 +VH8 C6 C10 C CR6 0 0.841 1.233 -1.087 +VH8 C11 C11 C CR16 0 0.215 0.109 -0.568 +VH8 C12 C12 C CR6 0 -0.264 -2.372 -0.680 +VH8 N4 N4 N NH1 0 -1.007 -2.353 0.491 +VH8 C15 C13 C CH2 0 -1.546 -3.451 1.276 +VH8 C16 C14 C C 0 -1.979 -3.092 2.688 +VH8 O1 O1 O O 0 -1.152 -3.228 3.611 +VH8 O O2 O O 0 0.830 -4.640 -3.268 +VH8 N3 N5 N NH1 0 1.192 -2.424 -3.051 +VH8 C9 C15 C CR66 0 1.053 -1.226 -2.390 +VH8 C8 C16 C CR16 0 1.649 -0.088 -2.936 +VH8 C7 C17 C CR16 0 1.522 1.123 -2.303 +VH8 N5 N6 N NH1 0 -3.233 -2.671 2.869 +VH8 C17 C18 C CH3 0 -3.803 -2.377 4.174 +VH8 H1 H1 H H 0 -0.474 -4.350 -1.078 +VH8 H2 H2 H H 0 3.246 3.014 -0.922 +VH8 H3 H3 H H 0 4.346 5.012 -0.853 +VH8 H4 H4 H H 0 0.003 2.496 0.099 +VH8 H5 H5 H H 0 -0.255 0.190 0.242 +VH8 H8 H8 H H 0 -1.249 -1.588 0.824 +VH8 H6 H6 H H 0 -0.872 -4.156 1.338 +VH8 H7 H7 H H 0 -2.315 -3.827 0.804 +VH8 H9 H9 H H 0 1.663 -2.439 -3.807 +VH8 H10 H10 H H 0 2.132 -0.143 -3.738 +VH8 H11 H11 H H 0 1.931 1.888 -2.676 +VH8 H12 H12 H H 0 -3.761 -2.553 2.183 +VH8 H13 H13 H H 0 -3.168 -1.867 4.702 +VH8 H14 H14 H H 0 -4.013 -3.207 4.631 +VH8 H15 H15 H H 0 -4.613 -1.856 4.063 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VH8 C10 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|N<3>,2|C<3>,3|H<1>} +VH8 C13 C[6a](C[6a]C[6a,6a]N)(C[6a]N[6a]O)(H){1|H<1>,2|C<3>} +VH8 C14 C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]H)(O){1|N<3>,2|C<3>} +VH8 CL Cl(C[6a]C[6a]N[6a]) +VH8 C C[6a](C[6a]C[6a]C)(N[6a]C[6a])(Cl){1|C<3>,1|H<1>,1|N<3>} +VH8 C4 C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]N)(CN){1|C<3>,1|H<1>} +VH8 C5 C(C[6a]C[6a]2)(N) +VH8 N1 N(CC[6a]) +VH8 C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[6a]H){1|Cl<1>,1|H<1>,1|N<2>} +VH8 C2 C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(H){1|C<2>,1|C<3>} +VH8 C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|Cl<1>,1|C<3>,1|N<3>} +VH8 N N[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +VH8 N2 N(C[6a]C[6a]2)2(H) +VH8 C6 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(NC[6a]H){1|H<1>,2|C<3>} +VH8 C11 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(H){1|H<1>,2|C<3>,2|N<3>} +VH8 C12 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NCH){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +VH8 N4 N(C[6a]C[6a,6a]C[6a])(CCHH)(H) +VH8 C15 C(NC[6a]H)(CNO)(H)2 +VH8 C16 C(CHHN)(NCH)(O) +VH8 O1 O(CCN) +VH8 O O(C[6a]C[6a]N[6a]) +VH8 N3 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(H){2|H<1>,3|C<3>} +VH8 C9 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]H){1|N<3>,1|O<1>,2|C<3>,2|H<1>} +VH8 C8 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +VH8 C7 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +VH8 N5 N(CH3)(CCO)(H) +VH8 C17 C(NCH)(H)3 +VH8 H1 H(C[6a]C[6a]2) +VH8 H2 H(C[6a]C[6a]2) +VH8 H3 H(C[6a]C[6a]N[6a]) +VH8 H4 H(NC[6a]2) +VH8 H5 H(C[6a]C[6a,6a]C[6a]) +VH8 H8 H(NC[6a]C) +VH8 H6 H(CCHN) +VH8 H7 H(CCHN) +VH8 H9 H(N[6a]C[6a,6a]C[6a]) +VH8 H10 H(C[6a]C[6a,6a]C[6a]) +VH8 H11 H(C[6a]C[6a]2) +VH8 H12 H(NCC) +VH8 H13 H(CHHN) +VH8 H14 H(CHHN) +VH8 H15 H(CHHN) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VH8 CL C SINGLE n 1.736 0.0129 1.736 0.0129 -VH8 C N DOUBLE y 1.334 0.0126 1.334 0.0126 -VH8 C1 N SINGLE y 1.337 0.0100 1.337 0.0100 -VH8 C C4 SINGLE y 1.400 0.0159 1.400 0.0159 -VH8 C2 C1 DOUBLE y 1.369 0.0100 1.369 0.0100 -VH8 C4 C5 SINGLE n 1.440 0.0102 1.440 0.0102 -VH8 C4 C3 DOUBLE y 1.410 0.0100 1.410 0.0100 -VH8 C5 N1 TRIPLE n 1.149 0.0200 1.149 0.0200 -VH8 C3 C2 SINGLE y 1.385 0.0135 1.385 0.0135 -VH8 C3 N2 SINGLE n 1.381 0.0175 1.381 0.0175 -VH8 N2 C6 SINGLE n 1.400 0.0200 1.400 0.0200 -VH8 C6 C11 SINGLE y 1.368 0.0156 1.368 0.0156 -VH8 C6 C7 DOUBLE y 1.395 0.0130 1.395 0.0130 -VH8 C16 O1 DOUBLE n 1.229 0.0102 1.229 0.0102 -VH8 C10 C11 DOUBLE y 1.405 0.0125 1.405 0.0125 -VH8 C8 C7 SINGLE y 1.373 0.0100 1.373 0.0100 -VH8 N4 C15 SINGLE n 1.446 0.0100 1.446 0.0100 -VH8 C12 N4 SINGLE n 1.371 0.0200 1.371 0.0200 -VH8 C15 C16 SINGLE n 1.524 0.0113 1.524 0.0113 -VH8 C10 C12 SINGLE y 1.429 0.0136 1.429 0.0136 -VH8 C10 C9 SINGLE y 1.404 0.0111 1.404 0.0111 -VH8 C9 C8 DOUBLE y 1.397 0.0100 1.397 0.0100 -VH8 C13 C12 DOUBLE y 1.378 0.0135 1.378 0.0135 -VH8 N3 C9 SINGLE y 1.379 0.0100 1.379 0.0100 -VH8 C13 C14 SINGLE y 1.442 0.0100 1.442 0.0100 -VH8 C14 N3 SINGLE y 1.359 0.0100 1.359 0.0100 -VH8 C14 O DOUBLE n 1.249 0.0100 1.249 0.0100 -VH8 C16 N5 SINGLE n 1.328 0.0120 1.328 0.0120 -VH8 N5 C17 SINGLE n 1.450 0.0100 1.450 0.0100 -VH8 C13 H1 SINGLE n 1.082 0.0130 0.943 0.0168 -VH8 C2 H2 SINGLE n 1.082 0.0130 0.940 0.0164 -VH8 C1 H3 SINGLE n 1.082 0.0130 0.946 0.0103 -VH8 N2 H4 SINGLE n 1.016 0.0100 0.870 0.0200 -VH8 C11 H5 SINGLE n 1.082 0.0130 0.940 0.0175 -VH8 N4 H8 SINGLE n 1.016 0.0100 0.870 0.0200 -VH8 C15 H6 SINGLE n 1.089 0.0100 0.983 0.0100 -VH8 C15 H7 SINGLE n 1.089 0.0100 0.983 0.0100 -VH8 N3 H9 SINGLE n 1.016 0.0100 0.888 0.0200 -VH8 C8 H10 SINGLE n 1.082 0.0130 0.939 0.0133 -VH8 C7 H11 SINGLE n 1.082 0.0130 0.945 0.0117 -VH8 N5 H12 SINGLE n 1.016 0.0100 0.872 0.0200 -VH8 C17 H13 SINGLE n 1.089 0.0100 0.971 0.0198 -VH8 C17 H14 SINGLE n 1.089 0.0100 0.971 0.0198 -VH8 C17 H15 SINGLE n 1.089 0.0100 0.971 0.0198 +VH8 CL C SINGLE n 1.732 0.0108 1.732 0.0108 +VH8 C N DOUBLE y 1.320 0.0100 1.320 0.0100 +VH8 C1 N SINGLE y 1.338 0.0100 1.338 0.0100 +VH8 C C4 SINGLE y 1.394 0.0122 1.394 0.0122 +VH8 C2 C1 DOUBLE y 1.366 0.0100 1.366 0.0100 +VH8 C4 C5 SINGLE n 1.436 0.0100 1.436 0.0100 +VH8 C4 C3 DOUBLE y 1.406 0.0100 1.406 0.0100 +VH8 C5 N1 TRIPLE n 1.143 0.0104 1.143 0.0104 +VH8 C3 C2 SINGLE y 1.392 0.0135 1.392 0.0135 +VH8 C3 N2 SINGLE n 1.392 0.0200 1.392 0.0200 +VH8 N2 C6 SINGLE n 1.403 0.0148 1.403 0.0148 +VH8 C6 C11 SINGLE y 1.383 0.0100 1.383 0.0100 +VH8 C6 C7 DOUBLE y 1.393 0.0123 1.393 0.0123 +VH8 C16 O1 DOUBLE n 1.238 0.0200 1.238 0.0200 +VH8 C10 C11 DOUBLE y 1.406 0.0114 1.406 0.0114 +VH8 C8 C7 SINGLE y 1.376 0.0115 1.376 0.0115 +VH8 N4 C15 SINGLE n 1.444 0.0116 1.444 0.0116 +VH8 C12 N4 SINGLE n 1.373 0.0100 1.373 0.0100 +VH8 C15 C16 SINGLE n 1.516 0.0118 1.516 0.0118 +VH8 C10 C12 SINGLE y 1.428 0.0100 1.428 0.0100 +VH8 C10 C9 SINGLE y 1.409 0.0163 1.409 0.0163 +VH8 C9 C8 DOUBLE y 1.398 0.0100 1.398 0.0100 +VH8 C13 C12 DOUBLE y 1.375 0.0100 1.375 0.0100 +VH8 N3 C9 SINGLE y 1.379 0.0100 1.379 0.0100 +VH8 C13 C14 SINGLE y 1.438 0.0123 1.438 0.0123 +VH8 C14 N3 SINGLE y 1.361 0.0106 1.361 0.0106 +VH8 C14 O DOUBLE n 1.247 0.0100 1.247 0.0100 +VH8 C16 N5 SINGLE n 1.328 0.0100 1.328 0.0100 +VH8 N5 C17 SINGLE n 1.451 0.0100 1.451 0.0100 +VH8 C13 H1 SINGLE n 1.085 0.0150 0.943 0.0186 +VH8 C2 H2 SINGLE n 1.085 0.0150 0.939 0.0137 +VH8 C1 H3 SINGLE n 1.085 0.0150 0.944 0.0118 +VH8 N2 H4 SINGLE n 1.013 0.0120 0.870 0.0200 +VH8 C11 H5 SINGLE n 1.085 0.0150 0.943 0.0160 +VH8 N4 H8 SINGLE n 1.013 0.0120 0.876 0.0200 +VH8 C15 H6 SINGLE n 1.092 0.0100 0.977 0.0106 +VH8 C15 H7 SINGLE n 1.092 0.0100 0.977 0.0106 +VH8 N3 H9 SINGLE n 1.013 0.0120 0.891 0.0200 +VH8 C8 H10 SINGLE n 1.085 0.0150 0.938 0.0113 +VH8 C7 H11 SINGLE n 1.085 0.0150 0.945 0.0107 +VH8 N5 H12 SINGLE n 1.013 0.0120 0.871 0.0200 +VH8 C17 H13 SINGLE n 1.092 0.0100 0.970 0.0200 +VH8 C17 H14 SINGLE n 1.092 0.0100 0.970 0.0200 +VH8 C17 H15 SINGLE n 1.092 0.0100 0.970 0.0200 loop_ _chem_comp_angle.comp_id @@ -124,77 +172,77 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VH8 C11 C10 C12 121.928 1.55 -VH8 C11 C10 C9 119.124 1.50 -VH8 C12 C10 C9 118.947 1.50 -VH8 C12 C13 C14 120.278 1.50 -VH8 C12 C13 H1 120.191 1.50 -VH8 C14 C13 H1 119.530 1.50 -VH8 C13 C14 N3 116.916 1.50 -VH8 C13 C14 O 123.532 1.50 -VH8 N3 C14 O 119.552 1.50 -VH8 CL C N 116.999 1.50 -VH8 CL C C4 121.422 1.50 -VH8 N C C4 121.579 1.50 -VH8 C C4 C5 118.710 3.00 -VH8 C C4 C3 119.907 1.75 -VH8 C5 C4 C3 121.383 2.08 -VH8 C4 C5 N1 177.968 1.50 -VH8 C4 C3 C2 119.102 1.58 -VH8 C4 C3 N2 118.850 2.76 -VH8 C2 C3 N2 122.049 2.70 -VH8 C1 C2 C3 119.576 1.50 -VH8 C1 C2 H2 120.428 1.50 -VH8 C3 C2 H2 119.995 1.50 -VH8 N C1 C2 122.605 1.50 -VH8 N C1 H3 118.846 1.50 -VH8 C2 C1 H3 118.549 1.50 -VH8 C N C1 117.231 1.50 -VH8 C3 N2 C6 126.630 2.45 -VH8 C3 N2 H4 116.643 2.14 -VH8 C6 N2 H4 116.726 2.39 -VH8 N2 C6 C11 120.190 2.92 -VH8 N2 C6 C7 120.337 2.70 -VH8 C11 C6 C7 119.473 2.03 -VH8 C6 C11 C10 120.442 1.50 -VH8 C6 C11 H5 120.032 1.50 -VH8 C10 C11 H5 119.525 1.50 -VH8 N4 C12 C10 119.404 1.50 -VH8 N4 C12 C13 120.696 1.50 -VH8 C10 C12 C13 119.900 1.61 -VH8 C15 N4 C12 122.628 1.78 -VH8 C15 N4 H8 118.326 1.97 -VH8 C12 N4 H8 119.045 1.94 -VH8 N4 C15 C16 114.045 1.87 -VH8 N4 C15 H6 108.890 1.50 -VH8 N4 C15 H7 108.890 1.50 -VH8 C16 C15 H6 108.441 1.50 -VH8 C16 C15 H7 108.441 1.50 -VH8 H6 C15 H7 107.508 1.50 -VH8 O1 C16 C15 119.942 1.50 -VH8 O1 C16 N5 122.891 1.50 -VH8 C15 C16 N5 117.166 1.50 -VH8 C9 N3 C14 124.657 1.50 -VH8 C9 N3 H9 117.774 1.50 -VH8 C14 N3 H9 117.569 1.50 -VH8 C10 C9 C8 120.195 1.50 -VH8 C10 C9 N3 119.301 1.50 -VH8 C8 C9 N3 120.504 1.50 -VH8 C7 C8 C9 120.059 1.50 -VH8 C7 C8 H10 119.649 1.50 -VH8 C9 C8 H10 120.291 1.50 -VH8 C6 C7 C8 120.706 1.50 -VH8 C6 C7 H11 119.607 1.50 -VH8 C8 C7 H11 119.686 1.50 -VH8 C16 N5 C17 122.620 1.50 -VH8 C16 N5 H12 118.686 1.50 -VH8 C17 N5 H12 118.694 1.58 -VH8 N5 C17 H13 109.480 1.50 -VH8 N5 C17 H14 109.480 1.50 -VH8 N5 C17 H15 109.480 1.50 -VH8 H13 C17 H14 109.279 1.79 -VH8 H13 C17 H15 109.279 1.79 -VH8 H14 C17 H15 109.279 1.79 +VH8 C11 C10 C12 122.182 2.12 +VH8 C11 C10 C9 119.131 1.50 +VH8 C12 C10 C9 118.687 1.50 +VH8 C12 C13 C14 120.205 1.50 +VH8 C12 C13 H1 120.291 1.50 +VH8 C14 C13 H1 119.504 1.54 +VH8 C13 C14 N3 116.732 1.50 +VH8 C13 C14 O 123.136 2.76 +VH8 N3 C14 O 120.133 1.50 +VH8 CL C N 116.344 1.50 +VH8 CL C C4 120.708 1.50 +VH8 N C C4 122.947 1.50 +VH8 C C4 C5 121.864 1.50 +VH8 C C4 C3 119.434 2.77 +VH8 C5 C4 C3 118.702 3.00 +VH8 C4 C5 N1 180.000 3.00 +VH8 C4 C3 C2 118.431 2.44 +VH8 C4 C3 N2 120.298 1.50 +VH8 C2 C3 N2 121.272 3.00 +VH8 C1 C2 C3 119.573 1.51 +VH8 C1 C2 H2 120.480 1.50 +VH8 C3 C2 H2 119.947 1.50 +VH8 N C1 C2 122.369 1.50 +VH8 N C1 H3 118.968 1.50 +VH8 C2 C1 H3 118.663 1.50 +VH8 C N C1 117.246 1.52 +VH8 C3 N2 C6 126.524 3.00 +VH8 C3 N2 H4 116.754 3.00 +VH8 C6 N2 H4 116.722 3.00 +VH8 N2 C6 C11 121.970 2.02 +VH8 N2 C6 C7 119.168 3.00 +VH8 C11 C6 C7 118.862 1.50 +VH8 C6 C11 C10 120.306 1.50 +VH8 C6 C11 H5 119.930 1.50 +VH8 C10 C11 H5 119.763 1.50 +VH8 N4 C12 C10 119.210 1.50 +VH8 N4 C12 C13 120.854 1.65 +VH8 C10 C12 C13 119.937 2.36 +VH8 C15 N4 C12 122.730 3.00 +VH8 C15 N4 H8 117.959 3.00 +VH8 C12 N4 H8 119.311 3.00 +VH8 N4 C15 C16 113.331 3.00 +VH8 N4 C15 H6 109.226 1.50 +VH8 N4 C15 H7 109.226 1.50 +VH8 C16 C15 H6 108.749 1.50 +VH8 C16 C15 H7 108.749 1.50 +VH8 H6 C15 H7 107.725 1.50 +VH8 O1 C16 C15 120.545 2.23 +VH8 O1 C16 N5 122.902 1.64 +VH8 C15 C16 N5 116.553 2.23 +VH8 C9 N3 C14 124.436 1.50 +VH8 C9 N3 H9 117.820 2.30 +VH8 C14 N3 H9 117.744 1.68 +VH8 C10 C9 C8 121.100 1.50 +VH8 C10 C9 N3 120.004 1.50 +VH8 C8 C9 N3 118.897 1.50 +VH8 C7 C8 C9 120.058 1.50 +VH8 C7 C8 H10 119.674 1.50 +VH8 C9 C8 H10 120.268 1.50 +VH8 C6 C7 C8 120.542 1.50 +VH8 C6 C7 H11 119.449 1.50 +VH8 C8 C7 H11 120.008 1.50 +VH8 C16 N5 C17 122.252 1.50 +VH8 C16 N5 H12 118.985 3.00 +VH8 C17 N5 H12 118.763 3.00 +VH8 N5 C17 H13 109.501 1.50 +VH8 N5 C17 H14 109.501 1.50 +VH8 N5 C17 H15 109.501 1.50 +VH8 H13 C17 H14 109.325 3.00 +VH8 H13 C17 H15 109.325 3.00 +VH8 H14 C17 H15 109.325 3.00 loop_ _chem_comp_tor.comp_id @@ -206,31 +254,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VH8 const_sp2_sp2_3 C12 C10 C11 C6 180.000 5.0 2 -VH8 const_24 C11 C10 C12 N4 0.000 10.0 2 -VH8 const_61 C11 C10 C9 C8 0.000 10.0 2 -VH8 const_43 C2 C1 N C 0.000 10.0 2 -VH8 sp2_sp2_5 C11 C6 N2 C3 180.000 5.0 2 -VH8 const_sp2_sp2_6 C10 C11 C6 N2 180.000 5.0 2 -VH8 const_11 N2 C6 C7 C8 180.000 10.0 2 -VH8 sp2_sp2_9 C10 C12 N4 C15 180.000 5.0 2 -VH8 sp2_sp3_2 C12 N4 C15 C16 120.000 10.0 6 -VH8 sp2_sp3_8 O1 C16 C15 N4 120.000 10.0 6 -VH8 sp2_sp2_15 O1 C16 N5 C17 0.000 5.0 2 -VH8 const_27 N4 C12 C13 C14 180.000 10.0 2 -VH8 const_30 C12 C13 C14 O 180.000 10.0 2 -VH8 const_37 C10 C9 N3 C14 0.000 10.0 2 -VH8 const_17 C7 C8 C9 C10 0.000 10.0 2 -VH8 const_13 C6 C7 C8 C9 0.000 10.0 2 -VH8 sp2_sp3_13 C16 N5 C17 H13 0.000 10.0 6 -VH8 const_35 O C14 N3 C9 180.000 10.0 2 -VH8 const_42 CL C N C1 180.000 10.0 2 -VH8 const_60 CL C C4 C5 0.000 10.0 2 -VH8 other_tor_1 N1 C5 C4 C 90.000 10.0 1 -VH8 const_56 N2 C3 C4 C5 0.000 10.0 2 -VH8 sp2_sp2_1 C4 C3 N2 C6 180.000 5.0 2 -VH8 const_50 C1 C2 C3 N2 180.000 10.0 2 -VH8 const_45 N C1 C2 C3 0.000 10.0 2 +VH8 const_0 C12 C10 C11 C6 180.000 0.0 1 +VH8 const_1 C11 C10 C12 N4 0.000 0.0 1 +VH8 const_2 C11 C10 C9 C8 0.000 0.0 1 +VH8 const_3 C2 C1 N C 0.000 0.0 1 +VH8 sp2_sp2_1 C11 C6 N2 C3 180.000 5.0 2 +VH8 const_4 C10 C11 C6 N2 180.000 0.0 1 +VH8 const_5 N2 C6 C7 C8 180.000 0.0 1 +VH8 sp2_sp2_2 C10 C12 N4 C15 180.000 5.0 2 +VH8 sp2_sp3_1 C12 N4 C15 C16 120.000 20.0 6 +VH8 sp2_sp3_2 O1 C16 C15 N4 120.000 20.0 6 +VH8 sp2_sp2_3 O1 C16 N5 C17 0.000 5.0 2 +VH8 const_6 N4 C12 C13 C14 180.000 0.0 1 +VH8 const_7 C12 C13 C14 O 180.000 0.0 1 +VH8 const_8 C10 C9 N3 C14 0.000 0.0 1 +VH8 const_9 C7 C8 C9 C10 0.000 0.0 1 +VH8 const_10 C6 C7 C8 C9 0.000 0.0 1 +VH8 sp2_sp3_3 C16 N5 C17 H13 0.000 20.0 6 +VH8 const_11 O C14 N3 C9 180.000 0.0 1 +VH8 const_12 CL C N C1 180.000 0.0 1 +VH8 const_13 CL C C4 C5 0.000 0.0 1 +VH8 const_14 N2 C3 C4 C5 0.000 0.0 1 +VH8 sp2_sp2_4 C4 C3 N2 C6 180.000 5.0 2 +VH8 const_15 C1 C2 C3 N2 180.000 0.0 1 +VH8 const_16 N C1 C2 C3 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -240,48 +287,78 @@ _chem_comp_plane_atom.dist_esd VH8 plan-1 C10 0.020 VH8 plan-1 C11 0.020 VH8 plan-1 C12 0.020 -VH8 plan-1 C13 0.020 -VH8 plan-1 C14 0.020 -VH8 plan-1 C6 0.020 -VH8 plan-1 C7 0.020 -VH8 plan-1 C8 0.020 -VH8 plan-1 C9 0.020 -VH8 plan-1 H1 0.020 +VH8 plan-1 C6 0.020 +VH8 plan-1 C7 0.020 +VH8 plan-1 C8 0.020 +VH8 plan-1 C9 0.020 VH8 plan-1 H10 0.020 VH8 plan-1 H11 0.020 -VH8 plan-1 H5 0.020 -VH8 plan-1 H9 0.020 -VH8 plan-1 N2 0.020 -VH8 plan-1 N3 0.020 -VH8 plan-1 N4 0.020 -VH8 plan-1 O 0.020 -VH8 plan-2 C 0.020 -VH8 plan-2 C1 0.020 -VH8 plan-2 C2 0.020 -VH8 plan-2 C3 0.020 -VH8 plan-2 C4 0.020 -VH8 plan-2 C5 0.020 -VH8 plan-2 CL 0.020 -VH8 plan-2 H2 0.020 -VH8 plan-2 H3 0.020 -VH8 plan-2 N 0.020 -VH8 plan-2 N2 0.020 -VH8 plan-3 C3 0.020 -VH8 plan-3 C6 0.020 -VH8 plan-3 H4 0.020 -VH8 plan-3 N2 0.020 -VH8 plan-4 C12 0.020 -VH8 plan-4 C15 0.020 -VH8 plan-4 H8 0.020 -VH8 plan-4 N4 0.020 +VH8 plan-1 H5 0.020 +VH8 plan-1 N2 0.020 +VH8 plan-1 N3 0.020 +VH8 plan-2 C10 0.020 +VH8 plan-2 C11 0.020 +VH8 plan-2 C12 0.020 +VH8 plan-2 C13 0.020 +VH8 plan-2 C14 0.020 +VH8 plan-2 C8 0.020 +VH8 plan-2 C9 0.020 +VH8 plan-2 H1 0.020 +VH8 plan-2 H9 0.020 +VH8 plan-2 N3 0.020 +VH8 plan-2 N4 0.020 +VH8 plan-2 O 0.020 +VH8 plan-3 C 0.020 +VH8 plan-3 C1 0.020 +VH8 plan-3 C2 0.020 +VH8 plan-3 C3 0.020 +VH8 plan-3 C4 0.020 +VH8 plan-3 C5 0.020 +VH8 plan-3 CL 0.020 +VH8 plan-3 H2 0.020 +VH8 plan-3 H3 0.020 +VH8 plan-3 N 0.020 +VH8 plan-3 N2 0.020 +VH8 plan-4 C3 0.020 +VH8 plan-4 C6 0.020 +VH8 plan-4 H4 0.020 +VH8 plan-4 N2 0.020 +VH8 plan-5 C12 0.020 VH8 plan-5 C15 0.020 -VH8 plan-5 C16 0.020 -VH8 plan-5 N5 0.020 -VH8 plan-5 O1 0.020 +VH8 plan-5 H8 0.020 +VH8 plan-5 N4 0.020 +VH8 plan-6 C15 0.020 VH8 plan-6 C16 0.020 -VH8 plan-6 C17 0.020 -VH8 plan-6 H12 0.020 -VH8 plan-6 N5 0.020 +VH8 plan-6 N5 0.020 +VH8 plan-6 O1 0.020 +VH8 plan-7 C16 0.020 +VH8 plan-7 C17 0.020 +VH8 plan-7 H12 0.020 +VH8 plan-7 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VH8 ring-1 C10 YES +VH8 ring-1 C6 YES +VH8 ring-1 C11 YES +VH8 ring-1 C9 YES +VH8 ring-1 C8 YES +VH8 ring-1 C7 YES +VH8 ring-2 C10 YES +VH8 ring-2 C13 YES +VH8 ring-2 C14 YES +VH8 ring-2 C12 YES +VH8 ring-2 N3 YES +VH8 ring-2 C9 YES +VH8 ring-3 C YES +VH8 ring-3 C4 YES +VH8 ring-3 C3 YES +VH8 ring-3 C2 YES +VH8 ring-3 C1 YES +VH8 ring-3 N YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -289,19 +366,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -VH8 InChI InChI 1.03 InChI=1S/C18H15ClN6O2/c1-21-17(27)9-23-15-7-16(26)25-13-3-2-10(6-11(13)15)24-14-4-5-22-18(19)12(14)8-20/h2-7H,9H2,1H3,(H,21,27)(H,22,24)(H2,23,25,26) -VH8 InChIKey InChI 1.03 KFQFCTJGGHXAIT-UHFFFAOYSA-N -VH8 SMILES_CANONICAL CACTVS 3.385 CNC(=O)CNC1=CC(=O)Nc2ccc(Nc3ccnc(Cl)c3C#N)cc12 -VH8 SMILES CACTVS 3.385 CNC(=O)CNC1=CC(=O)Nc2ccc(Nc3ccnc(Cl)c3C#N)cc12 -VH8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CNC(=O)CNC1=CC(=O)Nc2c1cc(cc2)Nc3ccnc(c3C#N)Cl -VH8 SMILES "OpenEye OEToolkits" 2.0.7 CNC(=O)CNC1=CC(=O)Nc2c1cc(cc2)Nc3ccnc(c3C#N)Cl +VH8 InChI InChI 1.03 "InChI=1S/C18H15ClN6O2/c1-21-17(27)9-23-15-7-16(26)25-13-3-2-10(6-11(13)15)24-14-4-5-22-18(19)12(14)8-20/h2-7H,9H2,1H3,(H,21,27)(H,22,24)(H2,23,25,26)" +VH8 InChIKey InChI 1.03 KFQFCTJGGHXAIT-UHFFFAOYSA-N +VH8 SMILES_CANONICAL CACTVS 3.385 "CNC(=O)CNC1=CC(=O)Nc2ccc(Nc3ccnc(Cl)c3C#N)cc12" +VH8 SMILES CACTVS 3.385 "CNC(=O)CNC1=CC(=O)Nc2ccc(Nc3ccnc(Cl)c3C#N)cc12" +VH8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)CNC1=CC(=O)Nc2c1cc(cc2)Nc3ccnc(c3C#N)Cl" +VH8 SMILES "OpenEye OEToolkits" 2.0.7 "CNC(=O)CNC1=CC(=O)Nc2c1cc(cc2)Nc3ccnc(c3C#N)Cl" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VH8 acedrg 243 "dictionary generator" -VH8 acedrg_database 11 "data source" -VH8 rdkit 2017.03.2 "Chemoinformatics tool" -VH8 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VH8 acedrg 326 "dictionary generator" +VH8 acedrg_database 12 "data source" +VH8 rdkit 2023.03.3 "Chemoinformatics tool" +VH8 servalcat 0.4.120 'optimization tool' diff --git a/v/VHB.cif b/v/VHB.cif index 39f97ee38..d17a70ffe 100644 --- a/v/VHB.cif +++ b/v/VHB.cif @@ -7,112 +7,158 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VHB VHB 2-chloranyl-4-[[4-(1-methylpyrazol-4-yl)-2-oxidanylidene-1H-quinolin-6-yl]amino]pyridine-3-carbonitrile NON-POLYMER 40 27 . +VHB VHB "2-chloranyl-4-[[4-(1-methylpyrazol-4-yl)-2-oxidanylidene-1H-quinolin-6-yl]amino]pyridine-3-carbonitrile" NON-POLYMER 40 27 . data_comp_VHB loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VHB C10 C CR6 0 29.772 -31.558 -11.263 -VHB C11 C CR6 0 29.227 -30.896 -13.619 -VHB C12 C CR6 0 28.263 -30.045 -14.207 -VHB C13 C CSP 0 27.731 -28.894 -13.521 -VHB C14 C CR6 0 27.809 -30.338 -15.510 -VHB C15 C CR16 0 29.183 -32.194 -15.621 -VHB C16 C CR16 0 29.678 -31.982 -14.358 -VHB C17 C CR16 0 28.766 -32.512 -11.046 -VHB C18 C CR16 0 28.846 -33.389 -9.989 -VHB CL CL CL 0 26.628 -29.346 -16.309 -VHB N4 N NSP 0 27.337 -27.943 -13.011 -VHB N5 N NRD6 0 28.268 -31.396 -16.197 -VHB N3 N NH1 0 29.704 -30.653 -12.339 -VHB C7 C CR66 0 29.938 -33.336 -9.115 -VHB N2 N NR6 0 30.030 -34.212 -8.049 -VHB C6 C CR6 0 31.049 -34.233 -7.153 -VHB O O O 0 31.035 -35.068 -6.223 -VHB C5 C CR16 0 32.102 -33.272 -7.335 -VHB C9 C CR16 0 30.852 -31.495 -10.408 -VHB C8 C CR66 0 30.962 -32.381 -9.315 -VHB C4 C CR6 0 32.066 -32.357 -8.399 -VHB C2 C CR5 0 33.169 -31.389 -8.542 -VHB C1 C CR15 0 34.164 -31.390 -9.489 -VHB C3 C CR15 0 33.424 -30.270 -7.735 -VHB N1 N NRD5 0 34.503 -29.637 -8.169 -VHB N N NR5 0 34.944 -30.329 -9.237 -VHB C C CH3 0 36.129 -29.898 -9.962 -VHB H1 H H 0 29.503 -32.938 -16.109 -VHB H2 H H 0 30.318 -32.566 -13.994 -VHB H3 H H 0 28.026 -32.555 -11.631 -VHB H4 H H 0 28.165 -34.022 -9.858 -VHB H5 H H 0 30.011 -29.853 -12.186 -VHB H6 H H 0 29.375 -34.804 -7.942 -VHB H7 H H 0 32.825 -33.259 -6.730 -VHB H8 H H 0 31.531 -30.843 -10.561 -VHB H9 H H 0 34.272 -32.019 -10.182 -VHB H10 H H 0 32.919 -29.988 -6.990 -VHB H11 H H 0 36.689 -29.359 -9.382 -VHB H12 H H 0 35.862 -29.373 -10.732 -VHB H13 H H 0 36.625 -30.676 -10.258 +VHB C10 C1 C CR6 0 1.426 0.446 -0.496 +VHB C11 C2 C CR6 0 2.973 2.383 0.402 +VHB C12 C3 C CR6 0 3.656 2.776 1.572 +VHB C13 C4 C CSP 0 3.464 2.061 2.804 +VHB C14 C5 C CR6 0 4.582 3.813 1.494 +VHB C15 C6 C CR16 0 4.136 4.162 -0.710 +VHB C16 C7 C CR16 0 3.211 3.157 -0.737 +VHB C17 C8 C CR16 0 2.061 0.162 -1.706 +VHB C18 C9 C CR16 0 1.504 -0.705 -2.611 +VHB CL CL1 CL CL 0 5.490 4.286 2.892 +VHB N4 N1 N NSP 0 3.312 1.493 3.784 +VHB N5 N2 N N20 0 4.817 4.498 0.391 +VHB N3 N3 N NH1 0 1.989 1.351 0.446 +VHB C7 C10 C CR66 0 0.279 -1.316 -2.338 +VHB N2 N4 N NH1 0 -0.264 -2.181 -3.255 +VHB C6 C11 C CR6 0 -1.434 -2.821 -3.082 +VHB O O1 O O 0 -1.858 -3.595 -3.968 +VHB C5 C12 C CR16 0 -2.146 -2.575 -1.859 +VHB C9 C13 C CR16 0 0.202 -0.151 -0.228 +VHB C8 C14 C CR66 0 -0.402 -1.059 -1.127 +VHB C4 C15 C CR6 0 -1.689 -1.697 -0.880 +VHB C2 C16 C CR5 0 -2.536 -1.582 0.344 +VHB C1 C17 C CR15 0 -3.890 -1.842 0.435 +VHB C3 C18 C CR15 0 -2.182 -1.358 1.703 +VHB N1 N5 N N20 0 -3.239 -1.398 2.499 +VHB N N6 N NH0 0 -4.279 -1.693 1.706 +VHB C C19 C CH3 0 -5.620 -1.833 2.253 +VHB H1 H1 H H 0 4.295 4.646 -1.505 +VHB H2 H2 H H 0 2.763 2.957 -1.536 +VHB H3 H3 H H 0 2.897 0.560 -1.897 +VHB H4 H4 H H 0 1.956 -0.892 -3.411 +VHB H5 H5 H H 0 1.622 1.270 1.231 +VHB H6 H6 H H 0 0.183 -2.330 -4.011 +VHB H7 H7 H H 0 -2.963 -3.022 -1.733 +VHB H8 H8 H H 0 -0.229 0.056 0.578 +VHB H9 H9 H H 0 -4.467 -2.034 -0.271 +VHB H10 H10 H H 0 -1.320 -1.171 2.000 +VHB H11 H11 H H 0 -5.573 -1.934 3.212 +VHB H12 H12 H H 0 -6.042 -2.614 1.874 +VHB H13 H13 H H 0 -6.143 -1.052 2.038 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VHB C10 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(NC[6a]H){1|H<1>,2|C<3>} +VHB C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[6a]H){1|Cl<1>,1|H<1>,1|N<2>} +VHB C12 C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]N)(CN){1|C<3>,1|H<1>} +VHB C13 C(C[6a]C[6a]2)(N) +VHB C14 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(Cl){1|C<3>,1|H<1>,1|N<3>} +VHB C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|Cl<1>,1|C<3>,1|N<3>} +VHB C16 C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(H){1|C<2>,1|C<3>} +VHB C17 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +VHB C18 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +VHB CL Cl(C[6a]C[6a]N[6a]) +VHB N4 N(CC[6a]) +VHB N5 N[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +VHB N3 N(C[6a]C[6a]2)2(H) +VHB C7 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>} +VHB N2 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(H){2|H<1>,3|C<3>} +VHB C6 C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]H)(O){3|C<3>} +VHB O O(C[6a]C[6a]N[6a]) +VHB C5 C[6a](C[6a]C[6a,6a]C[5a])(C[6a]N[6a]O)(H){1|H<1>,4|C<3>} +VHB C9 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(H){1|H<1>,1|N<3>,3|C<3>} +VHB C8 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[5a]C[6a])(C[6a]C[6a]H){1|N<3>,3|H<1>,4|C<3>} +VHB C4 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]2)(C[6a]C[6a]H){1|N<2>,1|O<1>,2|C<3>,2|N<3>,3|H<1>} +VHB C2 C[5a](C[6a]C[6a,6a]C[6a])(C[5a]N[5a]H)2{1|C<4>,1|H<1>,3|C<3>} +VHB C1 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(H){1|H<1>,2|C<3>} +VHB C3 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|H<1>,2|C<3>} +VHB N1 N[5a](C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>} +VHB N N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CH3){1|C<3>,1|H<1>} +VHB C C(N[5a]C[5a]N[5a])(H)3 +VHB H1 H(C[6a]C[6a]N[6a]) +VHB H2 H(C[6a]C[6a]2) +VHB H3 H(C[6a]C[6a]2) +VHB H4 H(C[6a]C[6a,6a]C[6a]) +VHB H5 H(NC[6a]2) +VHB H6 H(N[6a]C[6a,6a]C[6a]) +VHB H7 H(C[6a]C[6a]2) +VHB H8 H(C[6a]C[6a,6a]C[6a]) +VHB H9 H(C[5a]C[5a]N[5a]) +VHB H10 H(C[5a]C[5a]N[5a]) +VHB H11 H(CN[5a]HH) +VHB H12 H(CN[5a]HH) +VHB H13 H(CN[5a]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VHB C14 CL SINGLE n 1.736 0.0129 1.736 0.0129 -VHB C14 N5 SINGLE y 1.334 0.0126 1.334 0.0126 -VHB C15 N5 DOUBLE y 1.337 0.0100 1.337 0.0100 -VHB C12 C14 DOUBLE y 1.400 0.0159 1.400 0.0159 -VHB C15 C16 SINGLE y 1.369 0.0100 1.369 0.0100 -VHB C12 C13 SINGLE n 1.440 0.0102 1.440 0.0102 -VHB C11 C12 SINGLE y 1.410 0.0100 1.410 0.0100 -VHB C13 N4 TRIPLE n 1.149 0.0200 1.149 0.0200 -VHB C11 C16 DOUBLE y 1.385 0.0135 1.385 0.0135 -VHB C11 N3 SINGLE n 1.381 0.0175 1.381 0.0175 -VHB C10 N3 SINGLE n 1.400 0.0200 1.400 0.0200 -VHB C10 C17 DOUBLE y 1.395 0.0130 1.395 0.0130 -VHB C10 C9 SINGLE y 1.368 0.0156 1.368 0.0156 -VHB C17 C18 SINGLE y 1.373 0.0100 1.373 0.0100 -VHB N C SINGLE n 1.455 0.0100 1.455 0.0100 -VHB C9 C8 DOUBLE y 1.403 0.0100 1.403 0.0100 -VHB C18 C7 DOUBLE y 1.397 0.0100 1.397 0.0100 -VHB C1 N SINGLE y 1.340 0.0100 1.340 0.0100 -VHB C2 C1 DOUBLE y 1.378 0.0132 1.378 0.0132 -VHB N1 N SINGLE y 1.344 0.0100 1.344 0.0100 -VHB C7 C8 SINGLE y 1.409 0.0100 1.409 0.0100 -VHB C8 C4 SINGLE y 1.414 0.0160 1.414 0.0160 -VHB C7 N2 SINGLE y 1.379 0.0100 1.379 0.0100 -VHB C4 C2 SINGLE n 1.473 0.0100 1.473 0.0100 -VHB C2 C3 SINGLE y 1.405 0.0109 1.405 0.0109 -VHB C5 C4 DOUBLE y 1.388 0.0199 1.388 0.0199 -VHB N2 C6 SINGLE y 1.354 0.0100 1.354 0.0100 -VHB C3 N1 DOUBLE y 1.322 0.0100 1.322 0.0100 -VHB C6 C5 SINGLE y 1.433 0.0111 1.433 0.0111 -VHB C6 O DOUBLE n 1.250 0.0100 1.250 0.0100 -VHB C15 H1 SINGLE n 1.082 0.0130 0.946 0.0103 -VHB C16 H2 SINGLE n 1.082 0.0130 0.940 0.0164 -VHB C17 H3 SINGLE n 1.082 0.0130 0.945 0.0117 -VHB C18 H4 SINGLE n 1.082 0.0130 0.939 0.0133 -VHB N3 H5 SINGLE n 1.016 0.0100 0.870 0.0200 -VHB N2 H6 SINGLE n 1.016 0.0100 0.888 0.0200 -VHB C5 H7 SINGLE n 1.082 0.0130 0.942 0.0177 -VHB C9 H8 SINGLE n 1.082 0.0130 0.956 0.0200 -VHB C1 H9 SINGLE n 1.082 0.0130 0.942 0.0200 -VHB C3 H10 SINGLE n 1.082 0.0130 0.943 0.0100 -VHB C H11 SINGLE n 1.089 0.0100 0.969 0.0184 -VHB C H12 SINGLE n 1.089 0.0100 0.969 0.0184 -VHB C H13 SINGLE n 1.089 0.0100 0.969 0.0184 +VHB C14 CL SINGLE n 1.732 0.0108 1.732 0.0108 +VHB C14 N5 SINGLE y 1.320 0.0100 1.320 0.0100 +VHB C15 N5 DOUBLE y 1.338 0.0100 1.338 0.0100 +VHB C12 C14 DOUBLE y 1.394 0.0122 1.394 0.0122 +VHB C15 C16 SINGLE y 1.366 0.0100 1.366 0.0100 +VHB C12 C13 SINGLE n 1.436 0.0100 1.436 0.0100 +VHB C11 C12 SINGLE y 1.406 0.0100 1.406 0.0100 +VHB C13 N4 TRIPLE n 1.143 0.0104 1.143 0.0104 +VHB C11 C16 DOUBLE y 1.392 0.0135 1.392 0.0135 +VHB C11 N3 SINGLE n 1.392 0.0200 1.392 0.0200 +VHB C10 N3 SINGLE n 1.403 0.0148 1.403 0.0148 +VHB C10 C17 DOUBLE y 1.393 0.0123 1.393 0.0123 +VHB C10 C9 SINGLE y 1.383 0.0100 1.383 0.0100 +VHB C17 C18 SINGLE y 1.376 0.0115 1.376 0.0115 +VHB N C SINGLE n 1.454 0.0100 1.454 0.0100 +VHB C9 C8 DOUBLE y 1.407 0.0105 1.407 0.0105 +VHB C18 C7 DOUBLE y 1.398 0.0100 1.398 0.0100 +VHB C1 N SINGLE y 1.339 0.0100 1.339 0.0100 +VHB C2 C1 DOUBLE y 1.375 0.0100 1.375 0.0100 +VHB N1 N SINGLE y 1.344 0.0100 1.344 0.0100 +VHB C7 C8 SINGLE y 1.409 0.0163 1.409 0.0163 +VHB C8 C4 SINGLE y 1.434 0.0120 1.434 0.0120 +VHB C7 N2 SINGLE y 1.378 0.0100 1.378 0.0100 +VHB C4 C2 SINGLE n 1.476 0.0100 1.476 0.0100 +VHB C2 C3 SINGLE y 1.413 0.0131 1.413 0.0131 +VHB C5 C4 DOUBLE y 1.383 0.0100 1.383 0.0100 +VHB N2 C6 SINGLE y 1.356 0.0133 1.356 0.0133 +VHB C3 N1 DOUBLE y 1.324 0.0100 1.324 0.0100 +VHB C6 C5 SINGLE y 1.438 0.0123 1.438 0.0123 +VHB C6 O DOUBLE n 1.250 0.0100 1.250 0.0100 +VHB C15 H1 SINGLE n 1.085 0.0150 0.944 0.0118 +VHB C16 H2 SINGLE n 1.085 0.0150 0.939 0.0137 +VHB C17 H3 SINGLE n 1.085 0.0150 0.945 0.0107 +VHB C18 H4 SINGLE n 1.085 0.0150 0.938 0.0113 +VHB N3 H5 SINGLE n 1.013 0.0120 0.870 0.0200 +VHB N2 H6 SINGLE n 1.013 0.0120 0.891 0.0200 +VHB C5 H7 SINGLE n 1.085 0.0150 0.943 0.0186 +VHB C9 H8 SINGLE n 1.085 0.0150 0.951 0.0200 +VHB C1 H9 SINGLE n 1.085 0.0150 0.932 0.0100 +VHB C3 H10 SINGLE n 1.085 0.0150 0.932 0.0100 +VHB C H11 SINGLE n 1.092 0.0100 0.965 0.0145 +VHB C H12 SINGLE n 1.092 0.0100 0.965 0.0145 +VHB C H13 SINGLE n 1.092 0.0100 0.965 0.0145 loop_ _chem_comp_angle.comp_id @@ -121,75 +167,75 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VHB N3 C10 C17 120.337 2.70 -VHB N3 C10 C9 120.190 2.92 -VHB C17 C10 C9 119.473 2.03 -VHB C12 C11 C16 119.102 1.58 -VHB C12 C11 N3 118.850 2.76 -VHB C16 C11 N3 122.049 2.70 -VHB C14 C12 C13 118.710 3.00 -VHB C14 C12 C11 119.907 1.75 -VHB C13 C12 C11 121.383 2.08 -VHB C12 C13 N4 177.968 1.50 -VHB CL C14 N5 116.999 1.50 -VHB CL C14 C12 121.422 1.50 -VHB N5 C14 C12 121.579 1.50 -VHB N5 C15 C16 122.605 1.50 -VHB N5 C15 H1 118.846 1.50 -VHB C16 C15 H1 118.549 1.50 -VHB C15 C16 C11 119.576 1.50 -VHB C15 C16 H2 120.428 1.50 -VHB C11 C16 H2 119.995 1.50 -VHB C10 C17 C18 120.706 1.50 -VHB C10 C17 H3 119.607 1.50 -VHB C18 C17 H3 119.686 1.50 -VHB C17 C18 C7 120.059 1.50 -VHB C17 C18 H4 119.649 1.50 -VHB C7 C18 H4 120.291 1.50 -VHB C14 N5 C15 117.231 1.50 -VHB C11 N3 C10 126.630 2.45 -VHB C11 N3 H5 116.643 2.14 -VHB C10 N3 H5 116.726 2.39 -VHB C18 C7 C8 120.195 1.50 -VHB C18 C7 N2 120.549 1.50 -VHB C8 C7 N2 119.256 1.50 -VHB C7 N2 C6 124.611 1.50 -VHB C7 N2 H6 117.797 1.50 -VHB C6 N2 H6 117.592 1.50 -VHB N2 C6 C5 116.871 1.50 -VHB N2 C6 O 119.575 1.50 -VHB C5 C6 O 123.554 1.50 -VHB C4 C5 C6 120.233 1.50 -VHB C4 C5 H7 120.086 1.50 -VHB C6 C5 H7 119.681 1.50 -VHB C10 C9 C8 120.442 1.50 -VHB C10 C9 H8 120.032 1.50 -VHB C8 C9 H8 119.525 1.50 -VHB C9 C8 C7 119.124 1.50 -VHB C9 C8 C4 121.550 1.50 -VHB C7 C8 C4 119.325 1.50 -VHB C8 C4 C2 120.195 1.68 -VHB C8 C4 C5 119.704 1.50 -VHB C2 C4 C5 120.101 1.50 -VHB C1 C2 C4 126.781 2.59 -VHB C1 C2 C3 106.492 1.50 -VHB C4 C2 C3 126.728 2.56 -VHB N C1 C2 107.587 1.50 -VHB N C1 H9 126.421 2.21 -VHB C2 C1 H9 125.992 1.50 -VHB C2 C3 N1 109.837 1.50 -VHB C2 C3 H10 126.567 3.00 -VHB N1 C3 H10 123.596 2.33 -VHB N N1 C3 105.048 1.50 -VHB C N C1 128.220 1.50 -VHB C N N1 120.744 1.50 -VHB C1 N N1 111.036 1.50 -VHB N C H11 109.261 2.53 -VHB N C H12 109.261 2.53 -VHB N C H13 109.261 2.53 -VHB H11 C H12 109.466 1.50 -VHB H11 C H13 109.466 1.50 -VHB H12 C H13 109.466 1.50 +VHB N3 C10 C17 119.088 3.00 +VHB N3 C10 C9 121.891 2.02 +VHB C17 C10 C9 119.021 1.50 +VHB C12 C11 C16 118.431 2.44 +VHB C12 C11 N3 120.298 1.50 +VHB C16 C11 N3 121.272 3.00 +VHB C14 C12 C13 121.864 1.50 +VHB C14 C12 C11 119.434 2.77 +VHB C13 C12 C11 118.702 3.00 +VHB C12 C13 N4 180.000 3.00 +VHB CL C14 N5 116.344 1.50 +VHB CL C14 C12 120.708 1.50 +VHB N5 C14 C12 122.947 1.50 +VHB N5 C15 C16 122.369 1.50 +VHB N5 C15 H1 118.968 1.50 +VHB C16 C15 H1 118.663 1.50 +VHB C15 C16 C11 119.573 1.51 +VHB C15 C16 H2 120.480 1.50 +VHB C11 C16 H2 119.947 1.50 +VHB C10 C17 C18 120.701 1.50 +VHB C10 C17 H3 119.370 1.50 +VHB C18 C17 H3 119.929 1.50 +VHB C17 C18 C7 120.216 1.50 +VHB C17 C18 H4 119.596 1.50 +VHB C7 C18 H4 120.189 1.50 +VHB C14 N5 C15 117.246 1.52 +VHB C11 N3 C10 126.524 3.00 +VHB C11 N3 H5 116.754 3.00 +VHB C10 N3 H5 116.722 3.00 +VHB C18 C7 C8 120.305 1.50 +VHB C18 C7 N2 120.136 1.50 +VHB C8 C7 N2 119.560 1.50 +VHB C7 N2 C6 124.777 1.50 +VHB C7 N2 H6 117.650 2.30 +VHB C6 N2 H6 117.573 1.68 +VHB N2 C6 C5 117.073 1.50 +VHB N2 C6 O 119.962 1.50 +VHB C5 C6 O 122.965 2.76 +VHB C4 C5 C6 120.546 1.50 +VHB C4 C5 H7 119.917 1.50 +VHB C6 C5 H7 119.536 1.54 +VHB C10 C9 C8 120.465 1.50 +VHB C10 C9 H8 119.851 1.50 +VHB C8 C9 H8 119.684 1.50 +VHB C9 C8 C7 119.290 1.50 +VHB C9 C8 C4 121.024 1.50 +VHB C7 C8 C4 119.686 1.50 +VHB C8 C4 C2 122.056 3.00 +VHB C8 C4 C5 118.358 1.50 +VHB C2 C4 C5 119.586 1.50 +VHB C1 C2 C4 126.492 3.00 +VHB C1 C2 C3 107.755 3.00 +VHB C4 C2 C3 125.753 3.00 +VHB N C1 C2 107.415 1.50 +VHB N C1 H9 126.367 3.00 +VHB C2 C1 H9 126.218 1.66 +VHB C2 C3 N1 109.332 3.00 +VHB C2 C3 H10 125.326 1.50 +VHB N1 C3 H10 125.342 1.50 +VHB N N1 C3 104.773 1.50 +VHB C N C1 128.243 1.50 +VHB C N N1 121.032 1.50 +VHB C1 N N1 110.725 1.50 +VHB N C H11 109.677 1.73 +VHB N C H12 109.677 1.73 +VHB N C H13 109.677 1.73 +VHB H11 C H12 109.386 2.49 +VHB H11 C H13 109.386 2.49 +VHB H12 C H13 109.386 2.49 loop_ _chem_comp_tor.comp_id @@ -201,33 +247,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VHB sp2_sp2_5 C17 C10 N3 C11 180.000 5.0 2 -VHB const_71 N3 C10 C9 C8 180.000 10.0 2 -VHB const_sp2_sp2_3 N3 C10 C17 C18 180.000 5.0 2 -VHB const_75 C18 C7 N2 C6 180.000 10.0 2 -VHB const_13 C18 C7 C8 C9 0.000 10.0 2 -VHB const_63 O C6 N2 C7 180.000 10.0 2 -VHB const_58 C4 C5 C6 O 180.000 10.0 2 -VHB const_53 C8 C4 C5 C6 0.000 10.0 2 -VHB const_17 C7 C8 C9 C10 0.000 10.0 2 -VHB const_52 C2 C4 C8 C9 0.000 10.0 2 -VHB sp2_sp2_1 C12 C11 N3 C10 180.000 5.0 2 -VHB const_24 N3 C11 C12 C13 0.000 10.0 2 -VHB const_67 N3 C11 C16 C15 180.000 10.0 2 -VHB sp2_sp2_9 C1 C2 C4 C8 180.000 5.0 2 -VHB const_38 N C1 C2 C4 180.000 10.0 2 -VHB const_77 C1 C2 C3 N1 0.000 10.0 2 -VHB const_42 C2 C1 N C 180.000 10.0 2 -VHB const_47 C2 C3 N1 N 0.000 10.0 2 -VHB const_46 C N N1 C3 180.000 10.0 2 -VHB sp2_sp3_1 C1 N C H11 150.000 10.0 6 -VHB other_tor_1 N4 C13 C12 C14 90.000 10.0 1 -VHB const_28 C13 C12 C14 CL 0.000 10.0 2 -VHB const_30 CL C14 N5 C15 180.000 10.0 2 -VHB const_31 C16 C15 N5 C14 0.000 10.0 2 -VHB const_33 N5 C15 C16 C11 0.000 10.0 2 -VHB const_sp2_sp2_5 C10 C17 C18 C7 0.000 5.0 2 -VHB const_sp2_sp2_9 C17 C18 C7 C8 0.000 5.0 2 +VHB sp2_sp2_1 C17 C10 N3 C11 180.000 5.0 2 +VHB const_0 N3 C10 C9 C8 180.000 0.0 1 +VHB const_1 N3 C10 C17 C18 180.000 0.0 1 +VHB const_2 C18 C7 N2 C6 180.000 0.0 1 +VHB const_3 C18 C7 C8 C9 0.000 0.0 1 +VHB const_4 O C6 N2 C7 180.000 0.0 1 +VHB const_5 C4 C5 C6 O 180.000 0.0 1 +VHB const_6 C8 C4 C5 C6 0.000 0.0 1 +VHB const_7 C7 C8 C9 C10 0.000 0.0 1 +VHB const_8 C2 C4 C8 C9 0.000 0.0 1 +VHB sp2_sp2_2 C12 C11 N3 C10 180.000 5.0 2 +VHB const_9 N3 C11 C12 C13 0.000 0.0 1 +VHB const_10 N3 C11 C16 C15 180.000 0.0 1 +VHB sp2_sp2_3 C1 C2 C4 C8 180.000 5.0 2 +VHB const_11 N C1 C2 C4 180.000 0.0 1 +VHB const_12 C1 C2 C3 N1 0.000 0.0 1 +VHB const_13 C2 C1 N C 180.000 0.0 1 +VHB const_14 C2 C3 N1 N 0.000 0.0 1 +VHB const_15 C N N1 C3 180.000 0.0 1 +VHB sp2_sp3_1 C1 N C H11 150.000 20.0 6 +VHB const_16 C13 C12 C14 CL 0.000 0.0 1 +VHB const_17 CL C14 N5 C15 180.000 0.0 1 +VHB const_18 C16 C15 N5 C14 0.000 0.0 1 +VHB const_19 N5 C15 C16 C11 0.000 0.0 1 +VHB const_20 C10 C17 C18 C7 0.000 0.0 1 +VHB const_21 C17 C18 C7 C8 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -237,45 +282,80 @@ _chem_comp_plane_atom.dist_esd VHB plan-1 C10 0.020 VHB plan-1 C17 0.020 VHB plan-1 C18 0.020 -VHB plan-1 C2 0.020 -VHB plan-1 C4 0.020 -VHB plan-1 C5 0.020 -VHB plan-1 C6 0.020 -VHB plan-1 C7 0.020 -VHB plan-1 C8 0.020 -VHB plan-1 C9 0.020 -VHB plan-1 H3 0.020 -VHB plan-1 H4 0.020 -VHB plan-1 H6 0.020 -VHB plan-1 H7 0.020 -VHB plan-1 H8 0.020 -VHB plan-1 N2 0.020 -VHB plan-1 N3 0.020 -VHB plan-1 O 0.020 +VHB plan-1 C4 0.020 +VHB plan-1 C7 0.020 +VHB plan-1 C8 0.020 +VHB plan-1 C9 0.020 +VHB plan-1 H3 0.020 +VHB plan-1 H4 0.020 +VHB plan-1 H8 0.020 +VHB plan-1 N2 0.020 +VHB plan-1 N3 0.020 VHB plan-2 C11 0.020 VHB plan-2 C12 0.020 VHB plan-2 C13 0.020 VHB plan-2 C14 0.020 VHB plan-2 C15 0.020 VHB plan-2 C16 0.020 -VHB plan-2 CL 0.020 -VHB plan-2 H1 0.020 -VHB plan-2 H2 0.020 -VHB plan-2 N3 0.020 -VHB plan-2 N5 0.020 -VHB plan-3 C 0.020 -VHB plan-3 C1 0.020 -VHB plan-3 C2 0.020 -VHB plan-3 C3 0.020 -VHB plan-3 C4 0.020 -VHB plan-3 H10 0.020 -VHB plan-3 H9 0.020 -VHB plan-3 N 0.020 -VHB plan-3 N1 0.020 -VHB plan-4 C10 0.020 -VHB plan-4 C11 0.020 -VHB plan-4 H5 0.020 -VHB plan-4 N3 0.020 +VHB plan-2 CL 0.020 +VHB plan-2 H1 0.020 +VHB plan-2 H2 0.020 +VHB plan-2 N3 0.020 +VHB plan-2 N5 0.020 +VHB plan-3 C18 0.020 +VHB plan-3 C2 0.020 +VHB plan-3 C4 0.020 +VHB plan-3 C5 0.020 +VHB plan-3 C6 0.020 +VHB plan-3 C7 0.020 +VHB plan-3 C8 0.020 +VHB plan-3 C9 0.020 +VHB plan-3 H6 0.020 +VHB plan-3 H7 0.020 +VHB plan-3 N2 0.020 +VHB plan-3 O 0.020 +VHB plan-4 C 0.020 +VHB plan-4 C1 0.020 +VHB plan-4 C2 0.020 +VHB plan-4 C3 0.020 +VHB plan-4 C4 0.020 +VHB plan-4 H10 0.020 +VHB plan-4 H9 0.020 +VHB plan-4 N 0.020 +VHB plan-4 N1 0.020 +VHB plan-5 C10 0.020 +VHB plan-5 C11 0.020 +VHB plan-5 H5 0.020 +VHB plan-5 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VHB ring-1 C10 YES +VHB ring-1 C17 YES +VHB ring-1 C18 YES +VHB ring-1 C7 YES +VHB ring-1 C9 YES +VHB ring-1 C8 YES +VHB ring-2 C11 YES +VHB ring-2 C12 YES +VHB ring-2 C14 YES +VHB ring-2 C15 YES +VHB ring-2 C16 YES +VHB ring-2 N5 YES +VHB ring-3 C7 YES +VHB ring-3 N2 YES +VHB ring-3 C6 YES +VHB ring-3 C5 YES +VHB ring-3 C8 YES +VHB ring-3 C4 YES +VHB ring-4 C2 YES +VHB ring-4 C1 YES +VHB ring-4 C3 YES +VHB ring-4 N1 YES +VHB ring-4 N YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -283,19 +363,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -VHB InChI InChI 1.03 InChI=1S/C19H13ClN6O/c1-26-10-11(9-23-26)13-7-18(27)25-16-3-2-12(6-14(13)16)24-17-4-5-22-19(20)15(17)8-21/h2-7,9-10H,1H3,(H,22,24)(H,25,27) -VHB InChIKey InChI 1.03 SDOMHVYWCBCKFI-UHFFFAOYSA-N -VHB SMILES_CANONICAL CACTVS 3.385 Cn1cc(cn1)C2=CC(=O)Nc3ccc(Nc4ccnc(Cl)c4C#N)cc23 -VHB SMILES CACTVS 3.385 Cn1cc(cn1)C2=CC(=O)Nc3ccc(Nc4ccnc(Cl)c4C#N)cc23 -VHB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cn1cc(cn1)C2=CC(=O)Nc3c2cc(cc3)Nc4ccnc(c4C#N)Cl -VHB SMILES "OpenEye OEToolkits" 2.0.7 Cn1cc(cn1)C2=CC(=O)Nc3c2cc(cc3)Nc4ccnc(c4C#N)Cl +VHB InChI InChI 1.03 "InChI=1S/C19H13ClN6O/c1-26-10-11(9-23-26)13-7-18(27)25-16-3-2-12(6-14(13)16)24-17-4-5-22-19(20)15(17)8-21/h2-7,9-10H,1H3,(H,22,24)(H,25,27)" +VHB InChIKey InChI 1.03 SDOMHVYWCBCKFI-UHFFFAOYSA-N +VHB SMILES_CANONICAL CACTVS 3.385 "Cn1cc(cn1)C2=CC(=O)Nc3ccc(Nc4ccnc(Cl)c4C#N)cc23" +VHB SMILES CACTVS 3.385 "Cn1cc(cn1)C2=CC(=O)Nc3ccc(Nc4ccnc(Cl)c4C#N)cc23" +VHB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cc(cn1)C2=CC(=O)Nc3c2cc(cc3)Nc4ccnc(c4C#N)Cl" +VHB SMILES "OpenEye OEToolkits" 2.0.7 "Cn1cc(cn1)C2=CC(=O)Nc3c2cc(cc3)Nc4ccnc(c4C#N)Cl" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VHB acedrg 243 "dictionary generator" -VHB acedrg_database 11 "data source" -VHB rdkit 2017.03.2 "Chemoinformatics tool" -VHB refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VHB acedrg 326 "dictionary generator" +VHB acedrg_database 12 "data source" +VHB rdkit 2023.03.3 "Chemoinformatics tool" +VHB servalcat 0.4.120 'optimization tool' diff --git a/v/VHK.cif b/v/VHK.cif index c7db9ba97..6746c2d13 100644 --- a/v/VHK.cif +++ b/v/VHK.cif @@ -7,107 +7,151 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VHK VHK 2-chloranyl-4-[[4-(ethylamino)-2-oxidanylidene-1H-quinolin-6-yl]amino]pyridine-3-carbonitrile NON-POLYMER 38 24 . +VHK VHK "2-chloranyl-4-[[4-(ethylamino)-2-oxidanylidene-1H-quinolin-6-yl]amino]pyridine-3-carbonitrile" NON-POLYMER 38 24 . data_comp_VHK loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VHK C2 C CR16 0 24.189 -9.353 17.937 -VHK N3 N NRD6 0 26.433 -7.931 11.966 -VHK C7 C CR16 0 22.098 -12.625 19.552 -VHK C8 C CR6 0 22.089 -11.347 20.227 -VHK C10 C CH3 0 24.271 -15.955 17.652 -VHK C9 C CH2 0 23.158 -15.262 18.389 -VHK C4 C CR66 0 23.521 -11.691 17.791 -VHK C14 C CR6 0 27.423 -8.735 12.384 -VHK C5 C CR16 0 24.253 -11.792 16.584 -VHK C6 C CR6 0 22.797 -12.798 18.368 -VHK N1 N NH1 0 22.793 -14.006 17.753 -VHK C12 C CR16 0 24.911 -9.033 13.442 -VHK CL CL CL 0 28.984 -8.482 11.665 -VHK C13 C CR16 0 25.208 -8.087 12.492 -VHK C15 C CR6 0 27.209 -9.733 13.358 -VHK C16 C CSP 0 28.318 -10.560 13.764 -VHK N4 N NSP 0 29.169 -11.266 14.078 -VHK C11 C CR6 0 25.912 -9.883 13.901 -VHK N2 N NH1 0 25.647 -10.850 14.865 -VHK C C CR6 0 24.930 -10.702 16.073 -VHK O O O 0 21.478 -11.140 21.297 -VHK N N NR6 0 22.788 -10.335 19.643 -VHK C3 C CR66 0 23.498 -10.451 18.464 -VHK C1 C CR16 0 24.894 -9.480 16.763 -VHK H1 H H 0 24.175 -8.527 18.383 -VHK H2 H H 0 21.626 -13.349 19.930 -VHK H3 H H 0 24.435 -16.824 18.054 -VHK H4 H H 0 25.078 -15.419 17.703 -VHK H5 H H 0 24.020 -16.073 16.722 -VHK H6 H H 0 23.438 -15.093 19.311 -VHK H7 H H 0 22.374 -15.846 18.418 -VHK H8 H H 0 24.278 -12.611 16.124 -VHK H9 H H 0 22.543 -14.052 16.910 -VHK H10 H H 0 24.039 -9.106 13.784 -VHK H11 H H 0 24.512 -7.519 12.194 -VHK H12 H H 0 25.943 -11.651 14.696 -VHK H13 H H 0 22.786 -9.544 20.051 -VHK H14 H H 0 25.356 -8.732 16.416 +VHK C2 C1 C CR16 0 0.006 -1.686 2.020 +VHK N3 N1 N N20 0 -6.008 -1.066 -1.115 +VHK C7 C2 C CR16 0 3.786 -0.119 1.206 +VHK C8 C3 C CR6 0 3.633 -1.231 2.104 +VHK C10 C4 C CH3 0 4.525 1.469 -2.091 +VHK C9 C5 C CH2 0 4.053 2.182 -0.853 +VHK C4 C6 C CR66 0 1.380 -0.047 0.842 +VHK C14 C7 C CR6 0 -5.841 0.218 -0.864 +VHK C5 C8 C CR16 0 0.191 0.459 0.267 +VHK C6 C9 C CR6 0 2.700 0.465 0.576 +VHK N1 N2 N NH1 0 2.868 1.544 -0.278 +VHK C12 C10 C CR16 0 -3.700 -1.416 -0.678 +VHK CL CL1 CL CL 0 -7.252 1.212 -1.005 +VHK C13 C11 C CR16 0 -4.943 -1.869 -1.017 +VHK C15 C12 C CR6 0 -4.613 0.780 -0.518 +VHK C16 C13 C CSP 0 -4.505 2.186 -0.240 +VHK N4 N3 N NSP 0 -4.419 3.304 -0.019 +VHK C11 C14 C CR6 0 -3.500 -0.071 -0.359 +VHK N2 N4 N NH1 0 -2.215 0.456 -0.047 +VHK C C15 C CR6 0 -1.053 -0.076 0.571 +VHK O O1 O O 0 4.596 -1.777 2.678 +VHK N N5 N NH1 0 2.372 -1.681 2.316 +VHK C3 C16 C CR66 0 1.255 -1.138 1.725 +VHK C1 C17 C CR16 0 -1.124 -1.169 1.438 +VHK H1 H1 H H 0 -0.067 -2.410 2.612 +VHK H2 H2 H H 0 4.654 0.205 1.048 +VHK H3 H3 H H 0 5.315 1.917 -2.444 +VHK H4 H4 H H 0 3.820 1.481 -2.763 +VHK H5 H5 H H 0 4.747 0.546 -1.872 +VHK H6 H6 H H 0 3.836 3.109 -1.079 +VHK H7 H7 H H 0 4.772 2.199 -0.191 +VHK H8 H8 H H 0 0.235 1.182 -0.330 +VHK H9 H9 H H 0 2.167 1.989 -0.529 +VHK H10 H10 H H 0 -2.983 -2.019 -0.617 +VHK H11 H11 H H 0 -5.052 -2.789 -1.195 +VHK H12 H12 H H 0 -2.102 1.278 -0.311 +VHK H13 H13 H H 0 2.264 -2.371 2.871 +VHK H14 H14 H H 0 -1.968 -1.537 1.651 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VHK C2 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +VHK N3 N[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +VHK C7 C[6a](C[6a]C[6a,6a]N)(C[6a]N[6a]O)(H){1|H<1>,2|C<3>} +VHK C8 C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]H)(O){1|N<3>,2|C<3>} +VHK C10 C(CHHN)(H)3 +VHK C9 C(NC[6a]H)(CH3)(H)2 +VHK C4 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|N<3>,2|C<3>,3|H<1>} +VHK C14 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(Cl){1|C<3>,1|H<1>,1|N<3>} +VHK C5 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(H){1|H<1>,2|C<3>,2|N<3>} +VHK C6 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NCH){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +VHK N1 N(C[6a]C[6a,6a]C[6a])(CCHH)(H) +VHK C12 C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(H){1|C<2>,1|C<3>} +VHK CL Cl(C[6a]C[6a]N[6a]) +VHK C13 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|Cl<1>,1|C<3>,1|N<3>} +VHK C15 C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]N)(CN){1|C<3>,1|H<1>} +VHK C16 C(C[6a]C[6a]2)(N) +VHK N4 N(CC[6a]) +VHK C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[6a]H){1|Cl<1>,1|H<1>,1|N<2>} +VHK N2 N(C[6a]C[6a]2)2(H) +VHK C C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(NC[6a]H){1|H<1>,2|C<3>} +VHK O O(C[6a]C[6a]N[6a]) +VHK N N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(H){2|H<1>,3|C<3>} +VHK C3 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]H){1|N<3>,1|O<1>,2|C<3>,2|H<1>} +VHK C1 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +VHK H1 H(C[6a]C[6a,6a]C[6a]) +VHK H2 H(C[6a]C[6a]2) +VHK H3 H(CCHH) +VHK H4 H(CCHH) +VHK H5 H(CCHH) +VHK H6 H(CCHN) +VHK H7 H(CCHN) +VHK H8 H(C[6a]C[6a,6a]C[6a]) +VHK H9 H(NC[6a]C) +VHK H10 H(C[6a]C[6a]2) +VHK H11 H(C[6a]C[6a]N[6a]) +VHK H12 H(NC[6a]2) +VHK H13 H(N[6a]C[6a,6a]C[6a]) +VHK H14 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VHK C14 CL SINGLE n 1.736 0.0129 1.736 0.0129 -VHK N3 C14 DOUBLE y 1.334 0.0126 1.334 0.0126 -VHK N3 C13 SINGLE y 1.337 0.0100 1.337 0.0100 -VHK C14 C15 SINGLE y 1.400 0.0159 1.400 0.0159 -VHK C12 C13 DOUBLE y 1.369 0.0100 1.369 0.0100 -VHK C15 C16 SINGLE n 1.440 0.0102 1.440 0.0102 -VHK C15 C11 DOUBLE y 1.410 0.0100 1.410 0.0100 -VHK C16 N4 TRIPLE n 1.149 0.0200 1.149 0.0200 -VHK C12 C11 SINGLE y 1.385 0.0135 1.385 0.0135 -VHK C11 N2 SINGLE n 1.381 0.0175 1.381 0.0175 -VHK N2 C SINGLE n 1.400 0.0200 1.400 0.0200 -VHK C C1 SINGLE y 1.395 0.0130 1.395 0.0130 -VHK C5 C DOUBLE y 1.368 0.0156 1.368 0.0156 -VHK C2 C1 DOUBLE y 1.373 0.0100 1.373 0.0100 -VHK C4 C5 SINGLE y 1.405 0.0125 1.405 0.0125 -VHK C10 C9 SINGLE n 1.504 0.0161 1.504 0.0161 -VHK C9 N1 SINGLE n 1.451 0.0127 1.451 0.0127 -VHK C6 N1 SINGLE n 1.353 0.0100 1.353 0.0100 -VHK C2 C3 SINGLE y 1.397 0.0100 1.397 0.0100 -VHK C4 C3 DOUBLE y 1.404 0.0111 1.404 0.0111 -VHK C4 C6 SINGLE y 1.429 0.0136 1.429 0.0136 -VHK N C3 SINGLE y 1.379 0.0100 1.379 0.0100 -VHK C7 C6 DOUBLE y 1.378 0.0135 1.378 0.0135 -VHK C8 N SINGLE y 1.359 0.0100 1.359 0.0100 -VHK C7 C8 SINGLE y 1.442 0.0100 1.442 0.0100 -VHK C8 O DOUBLE n 1.249 0.0100 1.249 0.0100 -VHK C2 H1 SINGLE n 1.082 0.0130 0.939 0.0133 -VHK C7 H2 SINGLE n 1.082 0.0130 0.943 0.0168 -VHK C10 H3 SINGLE n 1.089 0.0100 0.971 0.0145 -VHK C10 H4 SINGLE n 1.089 0.0100 0.971 0.0145 -VHK C10 H5 SINGLE n 1.089 0.0100 0.971 0.0145 -VHK C9 H6 SINGLE n 1.089 0.0100 0.978 0.0111 -VHK C9 H7 SINGLE n 1.089 0.0100 0.978 0.0111 -VHK C5 H8 SINGLE n 1.082 0.0130 0.940 0.0175 -VHK N1 H9 SINGLE n 1.016 0.0100 0.880 0.0200 -VHK C12 H10 SINGLE n 1.082 0.0130 0.940 0.0164 -VHK C13 H11 SINGLE n 1.082 0.0130 0.946 0.0103 -VHK N2 H12 SINGLE n 1.016 0.0100 0.870 0.0200 -VHK N H13 SINGLE n 1.016 0.0100 0.888 0.0200 -VHK C1 H14 SINGLE n 1.082 0.0130 0.945 0.0117 +VHK C14 CL SINGLE n 1.732 0.0108 1.732 0.0108 +VHK N3 C14 DOUBLE y 1.320 0.0100 1.320 0.0100 +VHK N3 C13 SINGLE y 1.338 0.0100 1.338 0.0100 +VHK C14 C15 SINGLE y 1.394 0.0122 1.394 0.0122 +VHK C12 C13 DOUBLE y 1.366 0.0100 1.366 0.0100 +VHK C15 C16 SINGLE n 1.436 0.0100 1.436 0.0100 +VHK C15 C11 DOUBLE y 1.406 0.0100 1.406 0.0100 +VHK C16 N4 TRIPLE n 1.143 0.0104 1.143 0.0104 +VHK C12 C11 SINGLE y 1.392 0.0135 1.392 0.0135 +VHK C11 N2 SINGLE n 1.392 0.0200 1.392 0.0200 +VHK N2 C SINGLE n 1.403 0.0148 1.403 0.0148 +VHK C C1 SINGLE y 1.393 0.0123 1.393 0.0123 +VHK C5 C DOUBLE y 1.383 0.0100 1.383 0.0100 +VHK C2 C1 DOUBLE y 1.376 0.0115 1.376 0.0115 +VHK C4 C5 SINGLE y 1.406 0.0114 1.406 0.0114 +VHK C10 C9 SINGLE n 1.505 0.0170 1.505 0.0170 +VHK C9 N1 SINGLE n 1.451 0.0150 1.451 0.0150 +VHK C6 N1 SINGLE n 1.359 0.0140 1.359 0.0140 +VHK C2 C3 SINGLE y 1.398 0.0100 1.398 0.0100 +VHK C4 C3 DOUBLE y 1.409 0.0163 1.409 0.0163 +VHK C4 C6 SINGLE y 1.428 0.0100 1.428 0.0100 +VHK N C3 SINGLE y 1.379 0.0100 1.379 0.0100 +VHK C7 C6 DOUBLE y 1.375 0.0100 1.375 0.0100 +VHK C8 N SINGLE y 1.361 0.0106 1.361 0.0106 +VHK C7 C8 SINGLE y 1.438 0.0123 1.438 0.0123 +VHK C8 O DOUBLE n 1.247 0.0100 1.247 0.0100 +VHK C2 H1 SINGLE n 1.085 0.0150 0.938 0.0113 +VHK C7 H2 SINGLE n 1.085 0.0150 0.943 0.0186 +VHK C10 H3 SINGLE n 1.092 0.0100 0.974 0.0137 +VHK C10 H4 SINGLE n 1.092 0.0100 0.974 0.0137 +VHK C10 H5 SINGLE n 1.092 0.0100 0.974 0.0137 +VHK C9 H6 SINGLE n 1.092 0.0100 0.978 0.0106 +VHK C9 H7 SINGLE n 1.092 0.0100 0.978 0.0106 +VHK C5 H8 SINGLE n 1.085 0.0150 0.943 0.0160 +VHK N1 H9 SINGLE n 1.013 0.0120 0.877 0.0200 +VHK C12 H10 SINGLE n 1.085 0.0150 0.939 0.0137 +VHK C13 H11 SINGLE n 1.085 0.0150 0.944 0.0118 +VHK N2 H12 SINGLE n 1.013 0.0120 0.870 0.0200 +VHK N H13 SINGLE n 1.013 0.0120 0.891 0.0200 +VHK C1 H14 SINGLE n 1.085 0.0150 0.945 0.0107 loop_ _chem_comp_angle.comp_id @@ -116,71 +160,71 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VHK C1 C2 C3 120.059 1.50 -VHK C1 C2 H1 119.649 1.50 -VHK C3 C2 H1 120.291 1.50 -VHK C14 N3 C13 117.231 1.50 -VHK C6 C7 C8 120.278 1.50 -VHK C6 C7 H2 120.191 1.50 -VHK C8 C7 H2 119.530 1.50 -VHK N C8 C7 116.916 1.50 -VHK N C8 O 119.552 1.50 -VHK C7 C8 O 123.532 1.50 -VHK C9 C10 H3 109.592 1.50 -VHK C9 C10 H4 109.592 1.50 -VHK C9 C10 H5 109.592 1.50 -VHK H3 C10 H4 109.415 1.50 -VHK H3 C10 H5 109.415 1.50 -VHK H4 C10 H5 109.415 1.50 -VHK C10 C9 N1 111.501 1.56 -VHK C10 C9 H6 109.507 1.50 -VHK C10 C9 H7 109.507 1.50 -VHK N1 C9 H6 109.157 1.50 -VHK N1 C9 H7 109.157 1.50 -VHK H6 C9 H7 107.804 1.50 -VHK C5 C4 C3 119.124 1.50 -VHK C5 C4 C6 121.928 1.55 -VHK C3 C4 C6 118.947 1.50 -VHK CL C14 N3 116.999 1.50 -VHK CL C14 C15 121.422 1.50 -VHK N3 C14 C15 121.579 1.50 -VHK C C5 C4 120.442 1.50 -VHK C C5 H8 120.032 1.50 -VHK C4 C5 H8 119.525 1.50 -VHK N1 C6 C4 119.404 1.50 -VHK N1 C6 C7 120.696 1.50 -VHK C4 C6 C7 119.900 1.61 -VHK C9 N1 C6 123.617 3.00 -VHK C9 N1 H9 117.322 2.37 -VHK C6 N1 H9 119.061 1.94 -VHK C13 C12 C11 119.576 1.50 -VHK C13 C12 H10 120.428 1.50 -VHK C11 C12 H10 119.995 1.50 -VHK N3 C13 C12 122.605 1.50 -VHK N3 C13 H11 118.846 1.50 -VHK C12 C13 H11 118.549 1.50 -VHK C14 C15 C16 118.710 3.00 -VHK C14 C15 C11 119.907 1.75 -VHK C16 C15 C11 121.383 2.08 -VHK C15 C16 N4 177.968 1.50 -VHK C15 C11 C12 119.102 1.58 -VHK C15 C11 N2 118.850 2.76 -VHK C12 C11 N2 122.049 2.70 -VHK C11 N2 C 126.630 2.45 -VHK C11 N2 H12 116.643 2.14 -VHK C N2 H12 116.726 2.39 -VHK N2 C C1 120.337 2.70 -VHK N2 C C5 120.190 2.92 -VHK C1 C C5 119.473 2.03 -VHK C3 N C8 124.657 1.50 -VHK C3 N H13 117.774 1.50 -VHK C8 N H13 117.569 1.50 -VHK C2 C3 C4 120.195 1.50 -VHK C2 C3 N 120.504 1.50 -VHK C4 C3 N 119.301 1.50 -VHK C C1 C2 120.706 1.50 -VHK C C1 H14 119.607 1.50 -VHK C2 C1 H14 119.686 1.50 +VHK C1 C2 C3 120.058 1.50 +VHK C1 C2 H1 119.674 1.50 +VHK C3 C2 H1 120.268 1.50 +VHK C14 N3 C13 117.246 1.52 +VHK C6 C7 C8 120.205 1.50 +VHK C6 C7 H2 120.291 1.50 +VHK C8 C7 H2 119.504 1.54 +VHK N C8 C7 116.732 1.50 +VHK N C8 O 120.133 1.50 +VHK C7 C8 O 123.136 2.76 +VHK C9 C10 H3 109.547 1.50 +VHK C9 C10 H4 109.547 1.50 +VHK C9 C10 H5 109.547 1.50 +VHK H3 C10 H4 109.405 1.50 +VHK H3 C10 H5 109.405 1.50 +VHK H4 C10 H5 109.405 1.50 +VHK C10 C9 N1 111.508 2.14 +VHK C10 C9 H6 109.420 1.50 +VHK C10 C9 H7 109.420 1.50 +VHK N1 C9 H6 109.195 1.50 +VHK N1 C9 H7 109.195 1.50 +VHK H6 C9 H7 107.945 1.50 +VHK C5 C4 C3 119.131 1.50 +VHK C5 C4 C6 122.182 2.12 +VHK C3 C4 C6 118.687 1.50 +VHK CL C14 N3 116.344 1.50 +VHK CL C14 C15 120.708 1.50 +VHK N3 C14 C15 122.947 1.50 +VHK C C5 C4 120.306 1.50 +VHK C C5 H8 119.930 1.50 +VHK C4 C5 H8 119.763 1.50 +VHK N1 C6 C4 119.210 1.50 +VHK N1 C6 C7 120.854 1.65 +VHK C4 C6 C7 119.937 2.36 +VHK C9 N1 C6 123.456 3.00 +VHK C9 N1 H9 117.694 3.00 +VHK C6 N1 H9 118.850 3.00 +VHK C13 C12 C11 119.573 1.51 +VHK C13 C12 H10 120.480 1.50 +VHK C11 C12 H10 119.947 1.50 +VHK N3 C13 C12 122.369 1.50 +VHK N3 C13 H11 118.968 1.50 +VHK C12 C13 H11 118.663 1.50 +VHK C14 C15 C16 121.864 1.50 +VHK C14 C15 C11 119.434 2.77 +VHK C16 C15 C11 118.702 3.00 +VHK C15 C16 N4 180.000 3.00 +VHK C15 C11 C12 118.431 2.44 +VHK C15 C11 N2 120.298 1.50 +VHK C12 C11 N2 121.272 3.00 +VHK C11 N2 C 126.524 3.00 +VHK C11 N2 H12 116.754 3.00 +VHK C N2 H12 116.722 3.00 +VHK N2 C C1 119.168 3.00 +VHK N2 C C5 121.970 2.02 +VHK C1 C C5 118.862 1.50 +VHK C3 N C8 124.436 1.50 +VHK C3 N H13 117.820 2.30 +VHK C8 N H13 117.744 1.68 +VHK C2 C3 C4 121.100 1.50 +VHK C2 C3 N 118.897 1.50 +VHK C4 C3 N 120.004 1.50 +VHK C C1 C2 120.542 1.50 +VHK C C1 H14 119.449 1.50 +VHK C2 C1 H14 120.008 1.50 loop_ _chem_comp_tor.comp_id @@ -192,72 +236,101 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VHK const_57 C1 C2 C3 C4 0.000 10.0 2 -VHK const_19 C C1 C2 C3 0.000 10.0 2 -VHK const_15 C11 C12 C13 N3 0.000 10.0 2 -VHK const_13 N2 C11 C12 C13 180.000 10.0 2 -VHK other_tor_1 N4 C16 C15 C14 90.000 10.0 1 -VHK const_10 N2 C11 C15 C16 0.000 10.0 2 -VHK sp2_sp2_1 C15 C11 N2 C 180.000 5.0 2 -VHK sp2_sp2_5 C1 C N2 C11 180.000 5.0 2 -VHK const_25 N2 C C1 C2 180.000 10.0 2 -VHK const_55 C12 C13 N3 C14 0.000 10.0 2 -VHK const_sp2_sp2_2 CL C14 N3 C13 180.000 5.0 2 -VHK const_49 C2 C3 N C8 180.000 10.0 2 -VHK const_62 C6 C7 C8 O 180.000 10.0 2 -VHK const_41 N1 C6 C7 C8 180.000 10.0 2 -VHK const_53 O C8 N C3 180.000 10.0 2 -VHK sp3_sp3_1 H3 C10 C9 N1 180.000 10.0 3 -VHK sp2_sp3_2 C6 N1 C9 C10 120.000 10.0 6 -VHK const_35 C2 C3 C4 C5 0.000 10.0 2 -VHK const_31 C3 C4 C5 C 0.000 10.0 2 -VHK const_46 C5 C4 C6 N1 0.000 10.0 2 -VHK const_sp2_sp2_6 CL C14 C15 C16 0.000 5.0 2 -VHK const_29 N2 C C5 C4 180.000 10.0 2 -VHK sp2_sp2_9 C4 C6 N1 C9 180.000 5.0 2 +VHK const_0 C1 C2 C3 C4 0.000 0.0 1 +VHK const_1 C C1 C2 C3 0.000 0.0 1 +VHK const_2 C11 C12 C13 N3 0.000 0.0 1 +VHK const_3 N2 C11 C12 C13 180.000 0.0 1 +VHK const_4 N2 C11 C15 C16 0.000 0.0 1 +VHK sp2_sp2_1 C15 C11 N2 C 180.000 5.0 2 +VHK sp2_sp2_2 C1 C N2 C11 180.000 5.0 2 +VHK const_5 N2 C C1 C2 180.000 0.0 1 +VHK const_6 C12 C13 N3 C14 0.000 0.0 1 +VHK const_7 CL C14 N3 C13 180.000 0.0 1 +VHK const_8 C2 C3 N C8 180.000 0.0 1 +VHK const_9 C6 C7 C8 O 180.000 0.0 1 +VHK const_10 N1 C6 C7 C8 180.000 0.0 1 +VHK const_11 O C8 N C3 180.000 0.0 1 +VHK sp3_sp3_1 H3 C10 C9 N1 180.000 10.0 3 +VHK sp2_sp3_1 C6 N1 C9 C10 120.000 20.0 6 +VHK const_12 C2 C3 C4 C5 0.000 0.0 1 +VHK const_13 C3 C4 C5 C 0.000 0.0 1 +VHK const_14 C5 C4 C6 N1 0.000 0.0 1 +VHK const_15 CL C14 C15 C16 0.000 0.0 1 +VHK const_16 N2 C C5 C4 180.000 0.0 1 +VHK sp2_sp2_3 C4 C6 N1 C9 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -VHK plan-1 C 0.020 -VHK plan-1 C1 0.020 -VHK plan-1 C2 0.020 -VHK plan-1 C3 0.020 -VHK plan-1 C4 0.020 -VHK plan-1 C5 0.020 -VHK plan-1 C6 0.020 -VHK plan-1 C7 0.020 -VHK plan-1 C8 0.020 -VHK plan-1 H1 0.020 -VHK plan-1 H13 0.020 +VHK plan-1 C 0.020 +VHK plan-1 C1 0.020 +VHK plan-1 C2 0.020 +VHK plan-1 C3 0.020 +VHK plan-1 C4 0.020 +VHK plan-1 C5 0.020 +VHK plan-1 C6 0.020 +VHK plan-1 H1 0.020 VHK plan-1 H14 0.020 -VHK plan-1 H2 0.020 -VHK plan-1 H8 0.020 -VHK plan-1 N 0.020 -VHK plan-1 N1 0.020 -VHK plan-1 N2 0.020 -VHK plan-1 O 0.020 +VHK plan-1 H8 0.020 +VHK plan-1 N 0.020 +VHK plan-1 N2 0.020 VHK plan-2 C11 0.020 VHK plan-2 C12 0.020 VHK plan-2 C13 0.020 VHK plan-2 C14 0.020 VHK plan-2 C15 0.020 VHK plan-2 C16 0.020 -VHK plan-2 CL 0.020 +VHK plan-2 CL 0.020 VHK plan-2 H10 0.020 VHK plan-2 H11 0.020 -VHK plan-2 N2 0.020 -VHK plan-2 N3 0.020 -VHK plan-3 C6 0.020 -VHK plan-3 C9 0.020 -VHK plan-3 H9 0.020 -VHK plan-3 N1 0.020 -VHK plan-4 C 0.020 -VHK plan-4 C11 0.020 -VHK plan-4 H12 0.020 -VHK plan-4 N2 0.020 +VHK plan-2 N2 0.020 +VHK plan-2 N3 0.020 +VHK plan-3 C2 0.020 +VHK plan-3 C3 0.020 +VHK plan-3 C4 0.020 +VHK plan-3 C5 0.020 +VHK plan-3 C6 0.020 +VHK plan-3 C7 0.020 +VHK plan-3 C8 0.020 +VHK plan-3 H13 0.020 +VHK plan-3 H2 0.020 +VHK plan-3 N 0.020 +VHK plan-3 N1 0.020 +VHK plan-3 O 0.020 +VHK plan-4 C6 0.020 +VHK plan-4 C9 0.020 +VHK plan-4 H9 0.020 +VHK plan-4 N1 0.020 +VHK plan-5 C 0.020 +VHK plan-5 C11 0.020 +VHK plan-5 H12 0.020 +VHK plan-5 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VHK ring-1 C2 YES +VHK ring-1 C4 YES +VHK ring-1 C5 YES +VHK ring-1 C YES +VHK ring-1 C3 YES +VHK ring-1 C1 YES +VHK ring-2 N3 YES +VHK ring-2 C14 YES +VHK ring-2 C12 YES +VHK ring-2 C13 YES +VHK ring-2 C15 YES +VHK ring-2 C11 YES +VHK ring-3 C7 YES +VHK ring-3 C8 YES +VHK ring-3 C4 YES +VHK ring-3 C6 YES +VHK ring-3 N YES +VHK ring-3 C3 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -265,19 +338,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -VHK InChI InChI 1.03 InChI=1S/C17H14ClN5O/c1-2-20-15-8-16(24)23-13-4-3-10(7-11(13)15)22-14-5-6-21-17(18)12(14)9-19/h3-8H,2H2,1H3,(H,21,22)(H2,20,23,24) -VHK InChIKey InChI 1.03 HQTXWNXINXRBIU-UHFFFAOYSA-N -VHK SMILES_CANONICAL CACTVS 3.385 CCNC1=CC(=O)Nc2ccc(Nc3ccnc(Cl)c3C#N)cc12 -VHK SMILES CACTVS 3.385 CCNC1=CC(=O)Nc2ccc(Nc3ccnc(Cl)c3C#N)cc12 -VHK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CCNC1=CC(=O)Nc2c1cc(cc2)Nc3ccnc(c3C#N)Cl -VHK SMILES "OpenEye OEToolkits" 2.0.7 CCNC1=CC(=O)Nc2c1cc(cc2)Nc3ccnc(c3C#N)Cl +VHK InChI InChI 1.03 "InChI=1S/C17H14ClN5O/c1-2-20-15-8-16(24)23-13-4-3-10(7-11(13)15)22-14-5-6-21-17(18)12(14)9-19/h3-8H,2H2,1H3,(H,21,22)(H2,20,23,24)" +VHK InChIKey InChI 1.03 HQTXWNXINXRBIU-UHFFFAOYSA-N +VHK SMILES_CANONICAL CACTVS 3.385 "CCNC1=CC(=O)Nc2ccc(Nc3ccnc(Cl)c3C#N)cc12" +VHK SMILES CACTVS 3.385 "CCNC1=CC(=O)Nc2ccc(Nc3ccnc(Cl)c3C#N)cc12" +VHK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCNC1=CC(=O)Nc2c1cc(cc2)Nc3ccnc(c3C#N)Cl" +VHK SMILES "OpenEye OEToolkits" 2.0.7 "CCNC1=CC(=O)Nc2c1cc(cc2)Nc3ccnc(c3C#N)Cl" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VHK acedrg 243 "dictionary generator" -VHK acedrg_database 11 "data source" -VHK rdkit 2017.03.2 "Chemoinformatics tool" -VHK refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VHK acedrg 326 "dictionary generator" +VHK acedrg_database 12 "data source" +VHK rdkit 2023.03.3 "Chemoinformatics tool" +VHK servalcat 0.4.120 'optimization tool' diff --git a/v/VHN.cif b/v/VHN.cif index b6d29ca9d..1748c7e95 100644 --- a/v/VHN.cif +++ b/v/VHN.cif @@ -7,121 +7,172 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VHN VHN (2S)-2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1H-quinolin-4-yl]amino]-N-methyl-propanamide NON-POLYMER 45 28 . +VHN VHN "(2S)-2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1H-quinolin-4-yl]amino]-N-methyl-propanamide" NON-POLYMER 45 28 . data_comp_VHN loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VHN CL CL CL 0 95.537 -7.918 11.589 -VHN C C CR6 0 94.196 -8.672 12.397 -VHN C4 C CR6 0 94.356 -9.349 13.624 -VHN C5 C CSP 0 95.668 -9.412 14.219 -VHN N1 N NSP 0 96.730 -9.450 14.655 -VHN C3 C CR6 0 93.220 -9.939 14.225 -VHN C2 C CR16 0 92.000 -9.821 13.569 -VHN C1 C CR16 0 91.933 -9.142 12.378 -VHN N N NRD6 0 93.001 -8.576 11.793 -VHN N2 N NH1 0 93.322 -10.617 15.435 -VHN C6 C CR6 0 92.490 -10.512 16.576 -VHN C11 C CR16 0 91.724 -9.388 16.831 -VHN C10 C CR66 0 90.900 -9.314 17.979 -VHN C12 C CR6 0 90.083 -8.164 18.291 -VHN N4 N NH1 0 90.060 -7.065 17.441 -VHN C15 C CH1 0 90.140 -5.678 17.867 -VHN C18 C CH3 0 91.231 -4.941 17.107 -VHN C16 C C 0 88.791 -4.991 17.646 -VHN N5 N NH1 0 88.074 -4.694 18.729 -VHN C17 C CH3 0 86.774 -4.049 18.658 -VHN O1 O O 0 88.417 -4.747 16.499 -VHN C13 C CR16 0 89.297 -8.168 19.435 -VHN C14 C CR6 0 89.296 -9.302 20.330 -VHN O O O 0 88.612 -9.351 21.374 -VHN N3 N NR6 0 90.087 -10.358 19.993 -VHN C9 C CR66 0 90.882 -10.413 18.865 -VHN C8 C CR16 0 91.664 -11.543 18.600 -VHN C7 C CR16 0 92.453 -11.588 17.474 -VHN H1 H H 0 91.226 -10.201 13.945 -VHN H2 H H 0 91.093 -9.073 11.949 -VHN H3 H H 0 93.971 -11.195 15.493 -VHN H4 H H 0 91.744 -8.666 16.232 -VHN H5 H H 0 89.959 -7.223 16.592 -VHN H6 H H 0 90.380 -5.652 18.838 -VHN H7 H H 0 91.216 -3.999 17.347 -VHN H8 H H 0 91.081 -5.033 16.151 -VHN H9 H H 0 92.097 -5.319 17.335 -VHN H10 H H 0 88.386 -4.891 19.519 -VHN H11 H H 0 86.256 -4.426 17.928 -VHN H12 H H 0 86.892 -3.096 18.511 -VHN H13 H H 0 86.298 -4.189 19.492 -VHN H14 H H 0 88.761 -7.420 19.640 -VHN H15 H H 0 90.090 -11.061 20.539 -VHN H16 H H 0 91.654 -12.274 19.189 -VHN H17 H H 0 92.978 -12.356 17.304 +VHN CL CL1 CL CL 0 95.852 -8.781 11.279 +VHN C C1 C CR6 0 94.413 -9.039 12.207 +VHN C4 C2 C CR6 0 94.463 -9.747 13.406 +VHN C5 C3 C CSP 0 95.713 -10.238 13.916 +VHN N1 N1 N NSP 0 96.709 -10.627 14.321 +VHN C3 C4 C CR6 0 93.279 -9.886 14.158 +VHN C2 C5 C CR16 0 92.110 -9.396 13.571 +VHN C1 C6 C CR16 0 92.164 -8.725 12.382 +VHN N N2 N N20 0 93.299 -8.548 11.697 +VHN N2 N3 N NH1 0 93.267 -10.628 15.373 +VHN C6 C7 C CR6 0 92.468 -10.534 16.544 +VHN C11 C8 C CR16 0 91.778 -9.381 16.884 +VHN C10 C9 C CR66 0 90.972 -9.314 18.041 +VHN C12 C10 C CR6 0 90.265 -8.134 18.457 +VHN N4 N4 N NH1 0 90.306 -6.963 17.651 +VHN C15 C11 C CH1 0 90.063 -5.553 17.985 +VHN C18 C12 C CH3 0 90.968 -4.595 17.212 +VHN C16 C13 C C 0 88.586 -5.265 17.668 +VHN N5 N5 N NH1 0 87.906 -4.530 18.559 +VHN C17 C14 C CH3 0 86.500 -4.180 18.432 +VHN O1 O1 O O 0 88.092 -5.710 16.617 +VHN C13 C15 C CR16 0 89.490 -8.185 19.601 +VHN C14 C16 C CR6 0 89.417 -9.373 20.409 +VHN O O2 O O 0 88.743 -9.439 21.456 +VHN N3 N6 N NH1 0 90.121 -10.453 19.985 +VHN C9 C17 C CR66 0 90.889 -10.464 18.843 +VHN C8 C18 C CR16 0 91.572 -11.632 18.496 +VHN C7 C19 C CR16 0 92.341 -11.664 17.357 +VHN H1 H1 H H 0 91.291 -9.490 14.018 +VHN H2 H2 H H 0 91.361 -8.378 12.027 +VHN H3 H3 H H 0 93.842 -11.282 15.395 +VHN H4 H4 H H 0 91.867 -8.622 16.339 +VHN H5 H5 H H 0 90.402 -7.077 16.790 +VHN H6 H6 H H 0 90.213 -5.432 18.965 +VHN H7 H7 H H 0 90.763 -3.679 17.464 +VHN H8 H8 H H 0 90.822 -4.708 16.258 +VHN H9 H9 H H 0 91.898 -4.787 17.422 +VHN H10 H10 H H 0 88.302 -4.218 19.273 +VHN H11 H11 H H 0 86.073 -4.728 17.756 +VHN H12 H12 H H 0 86.420 -3.245 18.184 +VHN H13 H13 H H 0 86.054 -4.323 19.282 +VHN H14 H14 H H 0 89.009 -7.425 19.880 +VHN H15 H15 H H 0 90.082 -11.194 20.476 +VHN H16 H16 H H 0 91.503 -12.400 19.031 +VHN H17 H17 H H 0 92.800 -12.457 17.124 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VHN CL Cl(C[6a]C[6a]N[6a]) +VHN C C[6a](C[6a]C[6a]C)(N[6a]C[6a])(Cl){1|C<3>,1|H<1>,1|N<3>} +VHN C4 C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]N)(CN){1|C<3>,1|H<1>} +VHN C5 C(C[6a]C[6a]2)(N) +VHN N1 N(CC[6a]) +VHN C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[6a]H){1|Cl<1>,1|H<1>,1|N<2>} +VHN C2 C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(H){1|C<2>,1|C<3>} +VHN C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|Cl<1>,1|C<3>,1|N<3>} +VHN N N[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +VHN N2 N(C[6a]C[6a]2)2(H) +VHN C6 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(NC[6a]H){1|H<1>,2|C<3>} +VHN C11 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(H){1|H<1>,2|C<3>,2|N<3>} +VHN C10 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|N<3>,2|C<3>,3|H<1>} +VHN C12 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NCH){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +VHN N4 N(C[6a]C[6a,6a]C[6a])(CCCH)(H) +VHN C15 C(NC[6a]H)(CH3)(CNO)(H) +VHN C18 C(CCHN)(H)3 +VHN C16 C(CCHN)(NCH)(O) +VHN N5 N(CH3)(CCO)(H) +VHN C17 C(NCH)(H)3 +VHN O1 O(CCN) +VHN C13 C[6a](C[6a]C[6a,6a]N)(C[6a]N[6a]O)(H){1|H<1>,2|C<3>} +VHN C14 C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]H)(O){1|N<3>,2|C<3>} +VHN O O(C[6a]C[6a]N[6a]) +VHN N3 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(H){2|H<1>,3|C<3>} +VHN C9 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]H){1|N<3>,1|O<1>,2|C<3>,2|H<1>} +VHN C8 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +VHN C7 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +VHN H1 H(C[6a]C[6a]2) +VHN H2 H(C[6a]C[6a]N[6a]) +VHN H3 H(NC[6a]2) +VHN H4 H(C[6a]C[6a,6a]C[6a]) +VHN H5 H(NC[6a]C) +VHN H6 H(CCCN) +VHN H7 H(CCHH) +VHN H8 H(CCHH) +VHN H9 H(CCHH) +VHN H10 H(NCC) +VHN H11 H(CHHN) +VHN H12 H(CHHN) +VHN H13 H(CHHN) +VHN H14 H(C[6a]C[6a]2) +VHN H15 H(N[6a]C[6a,6a]C[6a]) +VHN H16 H(C[6a]C[6a,6a]C[6a]) +VHN H17 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VHN CL C SINGLE n 1.736 0.0129 1.736 0.0129 -VHN C N DOUBLE y 1.334 0.0126 1.334 0.0126 -VHN C1 N SINGLE y 1.337 0.0100 1.337 0.0100 -VHN C C4 SINGLE y 1.400 0.0159 1.400 0.0159 -VHN C2 C1 DOUBLE y 1.369 0.0100 1.369 0.0100 -VHN C4 C5 SINGLE n 1.440 0.0102 1.440 0.0102 -VHN C4 C3 DOUBLE y 1.410 0.0100 1.410 0.0100 -VHN C5 N1 TRIPLE n 1.149 0.0200 1.149 0.0200 -VHN C3 C2 SINGLE y 1.385 0.0135 1.385 0.0135 -VHN C3 N2 SINGLE n 1.381 0.0175 1.381 0.0175 -VHN N2 C6 SINGLE n 1.400 0.0200 1.400 0.0200 -VHN C6 C11 DOUBLE y 1.368 0.0156 1.368 0.0156 -VHN C6 C7 SINGLE y 1.395 0.0130 1.395 0.0130 -VHN C16 O1 DOUBLE n 1.229 0.0102 1.229 0.0102 -VHN C11 C10 SINGLE y 1.405 0.0125 1.405 0.0125 -VHN C8 C7 DOUBLE y 1.373 0.0100 1.373 0.0100 -VHN C15 C18 SINGLE n 1.519 0.0151 1.519 0.0151 -VHN N4 C15 SINGLE n 1.452 0.0100 1.452 0.0100 -VHN C12 N4 SINGLE n 1.371 0.0200 1.371 0.0200 -VHN C15 C16 SINGLE n 1.526 0.0116 1.526 0.0116 -VHN C16 N5 SINGLE n 1.328 0.0101 1.328 0.0101 -VHN C10 C12 SINGLE y 1.429 0.0136 1.429 0.0136 -VHN C10 C9 DOUBLE y 1.404 0.0111 1.404 0.0111 -VHN C9 C8 SINGLE y 1.397 0.0100 1.397 0.0100 -VHN C12 C13 DOUBLE y 1.378 0.0135 1.378 0.0135 -VHN N5 C17 SINGLE n 1.450 0.0100 1.450 0.0100 -VHN N3 C9 SINGLE y 1.379 0.0100 1.379 0.0100 -VHN C13 C14 SINGLE y 1.442 0.0100 1.442 0.0100 -VHN C14 N3 SINGLE y 1.359 0.0100 1.359 0.0100 -VHN C14 O DOUBLE n 1.249 0.0100 1.249 0.0100 -VHN C2 H1 SINGLE n 1.082 0.0130 0.940 0.0164 -VHN C1 H2 SINGLE n 1.082 0.0130 0.946 0.0103 -VHN N2 H3 SINGLE n 1.016 0.0100 0.870 0.0200 -VHN C11 H4 SINGLE n 1.082 0.0130 0.940 0.0175 -VHN N4 H5 SINGLE n 1.016 0.0100 0.870 0.0200 -VHN C15 H6 SINGLE n 1.089 0.0100 1.000 0.0100 -VHN C18 H7 SINGLE n 1.089 0.0100 0.972 0.0152 -VHN C18 H8 SINGLE n 1.089 0.0100 0.972 0.0152 -VHN C18 H9 SINGLE n 1.089 0.0100 0.972 0.0152 -VHN N5 H10 SINGLE n 1.016 0.0100 0.872 0.0200 -VHN C17 H11 SINGLE n 1.089 0.0100 0.971 0.0198 -VHN C17 H12 SINGLE n 1.089 0.0100 0.971 0.0198 -VHN C17 H13 SINGLE n 1.089 0.0100 0.971 0.0198 -VHN C13 H14 SINGLE n 1.082 0.0130 0.943 0.0168 -VHN N3 H15 SINGLE n 1.016 0.0100 0.888 0.0200 -VHN C8 H16 SINGLE n 1.082 0.0130 0.939 0.0133 -VHN C7 H17 SINGLE n 1.082 0.0130 0.945 0.0117 +VHN CL C SINGLE n 1.732 0.0108 1.732 0.0108 +VHN C N DOUBLE y 1.320 0.0100 1.320 0.0100 +VHN C1 N SINGLE y 1.338 0.0100 1.338 0.0100 +VHN C C4 SINGLE y 1.394 0.0122 1.394 0.0122 +VHN C2 C1 DOUBLE y 1.366 0.0100 1.366 0.0100 +VHN C4 C5 SINGLE n 1.436 0.0100 1.436 0.0100 +VHN C4 C3 DOUBLE y 1.406 0.0100 1.406 0.0100 +VHN C5 N1 TRIPLE n 1.143 0.0104 1.143 0.0104 +VHN C3 C2 SINGLE y 1.392 0.0135 1.392 0.0135 +VHN C3 N2 SINGLE n 1.392 0.0200 1.392 0.0200 +VHN N2 C6 SINGLE n 1.403 0.0148 1.403 0.0148 +VHN C6 C11 DOUBLE y 1.383 0.0100 1.383 0.0100 +VHN C6 C7 SINGLE y 1.393 0.0123 1.393 0.0123 +VHN C16 O1 DOUBLE n 1.235 0.0159 1.235 0.0159 +VHN C11 C10 SINGLE y 1.406 0.0114 1.406 0.0114 +VHN C8 C7 DOUBLE y 1.376 0.0115 1.376 0.0115 +VHN C15 C18 SINGLE n 1.519 0.0200 1.519 0.0200 +VHN N4 C15 SINGLE n 1.457 0.0131 1.457 0.0131 +VHN C12 N4 SINGLE n 1.379 0.0200 1.379 0.0200 +VHN C15 C16 SINGLE n 1.532 0.0104 1.532 0.0104 +VHN C16 N5 SINGLE n 1.330 0.0100 1.330 0.0100 +VHN C10 C12 SINGLE y 1.428 0.0100 1.428 0.0100 +VHN C10 C9 DOUBLE y 1.409 0.0163 1.409 0.0163 +VHN C9 C8 SINGLE y 1.398 0.0100 1.398 0.0100 +VHN C12 C13 DOUBLE y 1.375 0.0100 1.375 0.0100 +VHN N5 C17 SINGLE n 1.451 0.0100 1.451 0.0100 +VHN N3 C9 SINGLE y 1.379 0.0100 1.379 0.0100 +VHN C13 C14 SINGLE y 1.438 0.0123 1.438 0.0123 +VHN C14 N3 SINGLE y 1.361 0.0106 1.361 0.0106 +VHN C14 O DOUBLE n 1.247 0.0100 1.247 0.0100 +VHN C2 H1 SINGLE n 1.085 0.0150 0.939 0.0137 +VHN C1 H2 SINGLE n 1.085 0.0150 0.944 0.0118 +VHN N2 H3 SINGLE n 1.013 0.0120 0.870 0.0200 +VHN C11 H4 SINGLE n 1.085 0.0150 0.943 0.0160 +VHN N4 H5 SINGLE n 1.013 0.0120 0.877 0.0200 +VHN C15 H6 SINGLE n 1.092 0.0100 0.999 0.0100 +VHN C18 H7 SINGLE n 1.092 0.0100 0.972 0.0164 +VHN C18 H8 SINGLE n 1.092 0.0100 0.972 0.0164 +VHN C18 H9 SINGLE n 1.092 0.0100 0.972 0.0164 +VHN N5 H10 SINGLE n 1.013 0.0120 0.871 0.0200 +VHN C17 H11 SINGLE n 1.092 0.0100 0.970 0.0200 +VHN C17 H12 SINGLE n 1.092 0.0100 0.970 0.0200 +VHN C17 H13 SINGLE n 1.092 0.0100 0.970 0.0200 +VHN C13 H14 SINGLE n 1.085 0.0150 0.943 0.0186 +VHN N3 H15 SINGLE n 1.013 0.0120 0.891 0.0200 +VHN C8 H16 SINGLE n 1.085 0.0150 0.938 0.0113 +VHN C7 H17 SINGLE n 1.085 0.0150 0.945 0.0107 loop_ _chem_comp_angle.comp_id @@ -130,83 +181,83 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VHN CL C N 116.999 1.50 -VHN CL C C4 121.422 1.50 -VHN N C C4 121.579 1.50 -VHN C C4 C5 118.710 3.00 -VHN C C4 C3 119.907 1.75 -VHN C5 C4 C3 121.383 2.08 -VHN C4 C5 N1 177.968 1.50 -VHN C4 C3 C2 119.102 1.58 -VHN C4 C3 N2 118.850 2.76 -VHN C2 C3 N2 122.049 2.70 -VHN C1 C2 C3 119.576 1.50 -VHN C1 C2 H1 120.428 1.50 -VHN C3 C2 H1 119.995 1.50 -VHN N C1 C2 122.605 1.50 -VHN N C1 H2 118.846 1.50 -VHN C2 C1 H2 118.549 1.50 -VHN C N C1 117.231 1.50 -VHN C3 N2 C6 126.630 2.45 -VHN C3 N2 H3 116.643 2.14 -VHN C6 N2 H3 116.726 2.39 -VHN N2 C6 C11 120.190 2.92 -VHN N2 C6 C7 120.337 2.70 -VHN C11 C6 C7 119.473 2.03 -VHN C6 C11 C10 120.442 1.50 -VHN C6 C11 H4 120.032 1.50 -VHN C10 C11 H4 119.525 1.50 -VHN C11 C10 C12 121.928 1.55 -VHN C11 C10 C9 119.124 1.50 -VHN C12 C10 C9 118.947 1.50 -VHN N4 C12 C10 119.457 1.59 -VHN N4 C12 C13 120.642 1.50 -VHN C10 C12 C13 119.900 1.61 -VHN C15 N4 C12 123.646 1.99 -VHN C15 N4 H5 118.405 1.55 -VHN C12 N4 H5 117.948 3.00 -VHN C18 C15 N4 110.884 1.50 -VHN C18 C15 C16 110.233 1.50 -VHN C18 C15 H6 108.345 1.59 -VHN N4 C15 C16 111.249 2.34 -VHN N4 C15 H6 108.807 1.50 -VHN C16 C15 H6 109.765 1.50 -VHN C15 C18 H7 109.475 1.50 -VHN C15 C18 H8 109.475 1.50 -VHN C15 C18 H9 109.475 1.50 -VHN H7 C18 H8 109.386 1.50 -VHN H7 C18 H9 109.386 1.50 -VHN H8 C18 H9 109.386 1.50 -VHN O1 C16 C15 120.245 1.50 -VHN O1 C16 N5 123.322 1.50 -VHN C15 C16 N5 116.433 2.19 -VHN C16 N5 C17 121.933 1.50 -VHN C16 N5 H10 119.540 1.69 -VHN C17 N5 H10 118.526 1.58 -VHN N5 C17 H11 109.480 1.50 -VHN N5 C17 H12 109.480 1.50 -VHN N5 C17 H13 109.480 1.50 -VHN H11 C17 H12 109.279 1.79 -VHN H11 C17 H13 109.279 1.79 -VHN H12 C17 H13 109.279 1.79 -VHN C12 C13 C14 120.278 1.50 -VHN C12 C13 H14 120.191 1.50 -VHN C14 C13 H14 119.530 1.50 -VHN C13 C14 N3 116.916 1.50 -VHN C13 C14 O 123.532 1.50 -VHN N3 C14 O 119.552 1.50 -VHN C9 N3 C14 124.657 1.50 -VHN C9 N3 H15 117.774 1.50 -VHN C14 N3 H15 117.569 1.50 -VHN C10 C9 C8 120.195 1.50 -VHN C10 C9 N3 119.301 1.50 -VHN C8 C9 N3 120.504 1.50 -VHN C7 C8 C9 120.059 1.50 -VHN C7 C8 H16 119.649 1.50 -VHN C9 C8 H16 120.291 1.50 -VHN C6 C7 C8 120.706 1.50 -VHN C6 C7 H17 119.607 1.50 -VHN C8 C7 H17 119.686 1.50 +VHN CL C N 116.344 1.50 +VHN CL C C4 120.708 1.50 +VHN N C C4 122.947 1.50 +VHN C C4 C5 121.864 1.50 +VHN C C4 C3 119.434 2.77 +VHN C5 C4 C3 118.702 3.00 +VHN C4 C5 N1 180.000 3.00 +VHN C4 C3 C2 118.431 2.44 +VHN C4 C3 N2 120.298 1.50 +VHN C2 C3 N2 121.272 3.00 +VHN C1 C2 C3 119.573 1.51 +VHN C1 C2 H1 120.480 1.50 +VHN C3 C2 H1 119.947 1.50 +VHN N C1 C2 122.369 1.50 +VHN N C1 H2 118.968 1.50 +VHN C2 C1 H2 118.663 1.50 +VHN C N C1 117.246 1.52 +VHN C3 N2 C6 126.524 3.00 +VHN C3 N2 H3 116.754 3.00 +VHN C6 N2 H3 116.722 3.00 +VHN N2 C6 C11 121.970 2.02 +VHN N2 C6 C7 119.168 3.00 +VHN C11 C6 C7 118.862 1.50 +VHN C6 C11 C10 120.306 1.50 +VHN C6 C11 H4 119.930 1.50 +VHN C10 C11 H4 119.763 1.50 +VHN C11 C10 C12 122.182 2.12 +VHN C11 C10 C9 119.131 1.50 +VHN C12 C10 C9 118.687 1.50 +VHN N4 C12 C10 119.186 3.00 +VHN N4 C12 C13 120.877 1.65 +VHN C10 C12 C13 119.937 2.36 +VHN C15 N4 C12 123.424 3.00 +VHN C15 N4 H5 117.271 3.00 +VHN C12 N4 H5 119.305 3.00 +VHN C18 C15 N4 112.152 1.50 +VHN C18 C15 C16 110.420 3.00 +VHN C18 C15 H6 109.880 1.50 +VHN N4 C15 C16 106.442 1.50 +VHN N4 C15 H6 108.590 1.50 +VHN C16 C15 H6 108.120 3.00 +VHN C15 C18 H7 109.472 1.50 +VHN C15 C18 H8 109.472 1.50 +VHN C15 C18 H9 109.472 1.50 +VHN H7 C18 H8 109.365 1.60 +VHN H7 C18 H9 109.365 1.60 +VHN H8 C18 H9 109.365 1.60 +VHN O1 C16 C15 120.351 1.50 +VHN O1 C16 N5 123.374 1.50 +VHN C15 C16 N5 116.275 3.00 +VHN C16 N5 C17 122.082 1.50 +VHN C16 N5 H10 119.088 3.00 +VHN C17 N5 H10 118.830 3.00 +VHN N5 C17 H11 109.501 1.50 +VHN N5 C17 H12 109.501 1.50 +VHN N5 C17 H13 109.501 1.50 +VHN H11 C17 H12 109.325 3.00 +VHN H11 C17 H13 109.325 3.00 +VHN H12 C17 H13 109.325 3.00 +VHN C12 C13 C14 120.205 1.50 +VHN C12 C13 H14 120.291 1.50 +VHN C14 C13 H14 119.504 1.54 +VHN C13 C14 N3 116.732 1.50 +VHN C13 C14 O 123.136 2.76 +VHN N3 C14 O 120.133 1.50 +VHN C9 N3 C14 124.436 1.50 +VHN C9 N3 H15 117.820 2.30 +VHN C14 N3 H15 117.744 1.68 +VHN C10 C9 C8 121.100 1.50 +VHN C10 C9 N3 120.004 1.50 +VHN C8 C9 N3 118.897 1.50 +VHN C7 C8 C9 120.058 1.50 +VHN C7 C8 H16 119.674 1.50 +VHN C9 C8 H16 120.268 1.50 +VHN C6 C7 C8 120.542 1.50 +VHN C6 C7 H17 119.449 1.50 +VHN C8 C7 H17 120.008 1.50 loop_ _chem_comp_tor.comp_id @@ -218,32 +269,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VHN const_sp2_sp2_2 C10 C11 C6 N2 180.000 5.0 2 -VHN const_63 N2 C6 C7 C8 180.000 10.0 2 -VHN const_sp2_sp2_7 C12 C10 C11 C6 180.000 5.0 2 -VHN const_24 C11 C10 C12 N4 0.000 10.0 2 -VHN const_sp2_sp2_9 C11 C10 C9 C8 0.000 5.0 2 -VHN sp2_sp2_9 C10 C12 N4 C15 180.000 5.0 2 -VHN const_27 N4 C12 C13 C14 180.000 10.0 2 -VHN sp2_sp3_1 C12 N4 C15 C18 0.000 10.0 6 -VHN sp3_sp3_1 N4 C15 C18 H7 180.000 10.0 3 -VHN sp2_sp3_7 O1 C16 C15 C18 0.000 10.0 6 -VHN sp2_sp2_15 O1 C16 N5 C17 0.000 5.0 2 -VHN sp2_sp3_13 C16 N5 C17 H11 0.000 10.0 6 -VHN const_60 CL C C4 C5 0.000 10.0 2 -VHN const_42 CL C N C1 180.000 10.0 2 -VHN const_30 C12 C13 C14 O 180.000 10.0 2 -VHN const_35 O C14 N3 C9 180.000 10.0 2 -VHN const_37 C10 C9 N3 C14 0.000 10.0 2 -VHN const_13 C7 C8 C9 C10 0.000 10.0 2 -VHN const_17 C6 C7 C8 C9 0.000 10.0 2 -VHN other_tor_1 N1 C5 C4 C 90.000 10.0 1 -VHN const_56 N2 C3 C4 C5 0.000 10.0 2 -VHN const_50 C1 C2 C3 N2 180.000 10.0 2 -VHN sp2_sp2_1 C4 C3 N2 C6 180.000 5.0 2 -VHN const_45 N C1 C2 C3 0.000 10.0 2 -VHN const_43 C2 C1 N C 0.000 10.0 2 -VHN sp2_sp2_5 C11 C6 N2 C3 180.000 5.0 2 +VHN const_0 C10 C11 C6 N2 180.000 0.0 1 +VHN const_1 N2 C6 C7 C8 180.000 0.0 1 +VHN const_2 C12 C10 C11 C6 180.000 0.0 1 +VHN const_3 C11 C10 C12 N4 0.000 0.0 1 +VHN const_4 C11 C10 C9 C8 0.000 0.0 1 +VHN sp2_sp2_1 C10 C12 N4 C15 180.000 5.0 2 +VHN const_5 N4 C12 C13 C14 180.000 0.0 1 +VHN sp2_sp3_1 C12 N4 C15 C18 0.000 20.0 6 +VHN sp3_sp3_1 N4 C15 C18 H7 180.000 10.0 3 +VHN sp2_sp3_2 O1 C16 C15 C18 0.000 20.0 6 +VHN sp2_sp2_2 O1 C16 N5 C17 0.000 5.0 2 +VHN sp2_sp3_3 C16 N5 C17 H11 0.000 20.0 6 +VHN const_6 CL C C4 C5 0.000 0.0 1 +VHN const_7 CL C N C1 180.000 0.0 1 +VHN const_8 C12 C13 C14 O 180.000 0.0 1 +VHN const_9 O C14 N3 C9 180.000 0.0 1 +VHN const_10 C10 C9 N3 C14 0.000 0.0 1 +VHN const_11 C7 C8 C9 C10 0.000 0.0 1 +VHN const_12 C6 C7 C8 C9 0.000 0.0 1 +VHN const_13 N2 C3 C4 C5 0.000 0.0 1 +VHN const_14 C1 C2 C3 N2 180.000 0.0 1 +VHN sp2_sp2_3 C4 C3 N2 C6 180.000 5.0 2 +VHN const_15 N C1 C2 C3 0.000 0.0 1 +VHN const_16 C2 C1 N C 0.000 0.0 1 +VHN sp2_sp2_4 C11 C6 N2 C3 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -263,48 +313,78 @@ _chem_comp_plane_atom.dist_esd VHN plan-1 C10 0.020 VHN plan-1 C11 0.020 VHN plan-1 C12 0.020 -VHN plan-1 C13 0.020 -VHN plan-1 C14 0.020 -VHN plan-1 C6 0.020 -VHN plan-1 C7 0.020 -VHN plan-1 C8 0.020 -VHN plan-1 C9 0.020 -VHN plan-1 H14 0.020 -VHN plan-1 H15 0.020 +VHN plan-1 C6 0.020 +VHN plan-1 C7 0.020 +VHN plan-1 C8 0.020 +VHN plan-1 C9 0.020 VHN plan-1 H16 0.020 VHN plan-1 H17 0.020 -VHN plan-1 H4 0.020 -VHN plan-1 N2 0.020 -VHN plan-1 N3 0.020 -VHN plan-1 N4 0.020 -VHN plan-1 O 0.020 -VHN plan-2 C 0.020 -VHN plan-2 C1 0.020 -VHN plan-2 C2 0.020 -VHN plan-2 C3 0.020 -VHN plan-2 C4 0.020 -VHN plan-2 C5 0.020 -VHN plan-2 CL 0.020 -VHN plan-2 H1 0.020 -VHN plan-2 H2 0.020 -VHN plan-2 N 0.020 -VHN plan-2 N2 0.020 -VHN plan-3 C3 0.020 -VHN plan-3 C6 0.020 -VHN plan-3 H3 0.020 -VHN plan-3 N2 0.020 -VHN plan-4 C12 0.020 -VHN plan-4 C15 0.020 -VHN plan-4 H5 0.020 -VHN plan-4 N4 0.020 +VHN plan-1 H4 0.020 +VHN plan-1 N2 0.020 +VHN plan-1 N3 0.020 +VHN plan-2 C10 0.020 +VHN plan-2 C11 0.020 +VHN plan-2 C12 0.020 +VHN plan-2 C13 0.020 +VHN plan-2 C14 0.020 +VHN plan-2 C8 0.020 +VHN plan-2 C9 0.020 +VHN plan-2 H14 0.020 +VHN plan-2 H15 0.020 +VHN plan-2 N3 0.020 +VHN plan-2 N4 0.020 +VHN plan-2 O 0.020 +VHN plan-3 C 0.020 +VHN plan-3 C1 0.020 +VHN plan-3 C2 0.020 +VHN plan-3 C3 0.020 +VHN plan-3 C4 0.020 +VHN plan-3 C5 0.020 +VHN plan-3 CL 0.020 +VHN plan-3 H1 0.020 +VHN plan-3 H2 0.020 +VHN plan-3 N 0.020 +VHN plan-3 N2 0.020 +VHN plan-4 C3 0.020 +VHN plan-4 C6 0.020 +VHN plan-4 H3 0.020 +VHN plan-4 N2 0.020 +VHN plan-5 C12 0.020 VHN plan-5 C15 0.020 -VHN plan-5 C16 0.020 -VHN plan-5 N5 0.020 -VHN plan-5 O1 0.020 +VHN plan-5 H5 0.020 +VHN plan-5 N4 0.020 +VHN plan-6 C15 0.020 VHN plan-6 C16 0.020 -VHN plan-6 C17 0.020 -VHN plan-6 H10 0.020 -VHN plan-6 N5 0.020 +VHN plan-6 N5 0.020 +VHN plan-6 O1 0.020 +VHN plan-7 C16 0.020 +VHN plan-7 C17 0.020 +VHN plan-7 H10 0.020 +VHN plan-7 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VHN ring-1 C6 YES +VHN ring-1 C11 YES +VHN ring-1 C10 YES +VHN ring-1 C9 YES +VHN ring-1 C8 YES +VHN ring-1 C7 YES +VHN ring-2 C10 YES +VHN ring-2 C12 YES +VHN ring-2 C13 YES +VHN ring-2 C14 YES +VHN ring-2 N3 YES +VHN ring-2 C9 YES +VHN ring-3 C YES +VHN ring-3 C4 YES +VHN ring-3 C3 YES +VHN ring-3 C2 YES +VHN ring-3 C1 YES +VHN ring-3 N YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -312,19 +392,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -VHN InChI InChI 1.03 InChI=1S/C19H17ClN6O2/c1-10(19(28)22-2)24-16-8-17(27)26-14-4-3-11(7-12(14)16)25-15-5-6-23-18(20)13(15)9-21/h3-8,10H,1-2H3,(H,22,28)(H,23,25)(H2,24,26,27)/t10-/m0/s1 -VHN InChIKey InChI 1.03 CWFHDWACYRWCLF-JTQLQIEISA-N -VHN SMILES_CANONICAL CACTVS 3.385 CNC(=O)[C@H](C)NC1=CC(=O)Nc2ccc(Nc3ccnc(Cl)c3C#N)cc12 -VHN SMILES CACTVS 3.385 CNC(=O)[CH](C)NC1=CC(=O)Nc2ccc(Nc3ccnc(Cl)c3C#N)cc12 -VHN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@@H](C(=O)NC)NC1=CC(=O)Nc2c1cc(cc2)Nc3ccnc(c3C#N)Cl -VHN SMILES "OpenEye OEToolkits" 2.0.7 CC(C(=O)NC)NC1=CC(=O)Nc2c1cc(cc2)Nc3ccnc(c3C#N)Cl +VHN InChI InChI 1.03 "InChI=1S/C19H17ClN6O2/c1-10(19(28)22-2)24-16-8-17(27)26-14-4-3-11(7-12(14)16)25-15-5-6-23-18(20)13(15)9-21/h3-8,10H,1-2H3,(H,22,28)(H,23,25)(H2,24,26,27)/t10-/m0/s1" +VHN InChIKey InChI 1.03 CWFHDWACYRWCLF-JTQLQIEISA-N +VHN SMILES_CANONICAL CACTVS 3.385 "CNC(=O)[C@H](C)NC1=CC(=O)Nc2ccc(Nc3ccnc(Cl)c3C#N)cc12" +VHN SMILES CACTVS 3.385 "CNC(=O)[CH](C)NC1=CC(=O)Nc2ccc(Nc3ccnc(Cl)c3C#N)cc12" +VHN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](C(=O)NC)NC1=CC(=O)Nc2c1cc(cc2)Nc3ccnc(c3C#N)Cl" +VHN SMILES "OpenEye OEToolkits" 2.0.7 "CC(C(=O)NC)NC1=CC(=O)Nc2c1cc(cc2)Nc3ccnc(c3C#N)Cl" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VHN acedrg 243 "dictionary generator" -VHN acedrg_database 11 "data source" -VHN rdkit 2017.03.2 "Chemoinformatics tool" -VHN refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VHN acedrg 326 "dictionary generator" +VHN acedrg_database 12 "data source" +VHN rdkit 2023.03.3 "Chemoinformatics tool" +VHN servalcat 0.4.120 'optimization tool' diff --git a/v/VHQ.cif b/v/VHQ.cif index b98cf1f28..a5ee8d0d7 100644 --- a/v/VHQ.cif +++ b/v/VHQ.cif @@ -7,97 +7,136 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VHQ VHQ 2-chloranyl-4-[(1-methyl-2-oxidanylidene-quinolin-6-yl)amino]pyridine-3-carbonitrile NON-POLYMER 33 22 . +VHQ VHQ "2-chloranyl-4-[(1-methyl-2-oxidanylidene-quinolin-6-yl)amino]pyridine-3-carbonitrile" NON-POLYMER 33 22 . data_comp_VHQ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VHQ C1 C CR6 0 -73.058 48.657 13.761 -VHQ C11 C CH3 0 -79.009 50.414 19.410 -VHQ C2 C CR6 0 -74.410 48.410 14.091 -VHQ C7 C CR66 0 -77.323 47.370 17.907 -VHQ C6 C CR16 0 -76.341 47.079 16.925 -VHQ C5 C CR6 0 -75.719 48.081 16.217 -VHQ C4 C CR16 0 -75.020 49.536 12.076 -VHQ C3 C CR16 0 -75.389 48.867 13.217 -VHQ C8 C CR66 0 -77.663 48.717 18.158 -VHQ C9 C CR16 0 -77.013 49.733 17.422 -VHQ C10 C CR16 0 -76.063 49.415 16.477 -VHQ C12 C CR6 0 -79.261 47.998 19.840 -VHQ C14 C CR16 0 -77.968 46.341 18.639 -VHQ C15 C CSP 0 -71.967 48.227 14.599 -VHQ N3 N NSP 0 -71.062 47.863 15.207 -VHQ N N NRD6 0 -73.742 49.780 11.746 -VHQ C C CR6 0 -72.770 49.353 12.567 -VHQ CL CL CL 0 -71.137 49.700 12.086 -VHQ N1 N NH1 0 -74.749 47.730 15.254 -VHQ N2 N NR6 0 -78.635 49.015 19.129 -VHQ O O O 0 -80.121 48.272 20.699 -VHQ C13 C CR16 0 -78.897 46.628 19.567 -VHQ H1 H H 0 -79.688 50.460 20.099 -VHQ H2 H H 0 -79.355 50.823 18.600 -VHQ H3 H H 0 -78.224 50.903 19.708 -VHQ H4 H H 0 -76.111 46.184 16.754 -VHQ H5 H H 0 -75.702 49.839 11.494 -VHQ H6 H H 0 -76.297 48.718 13.409 -VHQ H7 H H 0 -77.220 50.636 17.569 -VHQ H8 H H 0 -75.640 50.108 15.995 -VHQ H9 H H 0 -77.743 45.442 18.473 -VHQ H10 H H 0 -74.320 46.986 15.400 -VHQ H11 H H 0 -79.324 45.932 20.052 +VHQ C1 C1 C CR6 0 4.199 -0.539 0.865 +VHQ C11 C2 C CH3 0 -4.122 1.858 -1.120 +VHQ C2 C3 C CR6 0 3.072 -0.123 0.123 +VHQ C7 C4 C CR66 0 -1.954 -0.914 0.291 +VHQ C6 C5 C CR16 0 -0.588 -1.187 0.521 +VHQ C5 C6 C CR6 0 0.408 -0.278 0.200 +VHQ C4 C7 C CR16 0 4.623 1.096 -1.251 +VHQ C3 C8 C CR16 0 3.346 0.689 -0.983 +VHQ C8 C9 C CR66 0 -2.327 0.318 -0.288 +VHQ C9 C10 C CR16 0 -1.302 1.228 -0.610 +VHQ C10 C11 C CR16 0 0.014 0.933 -0.376 +VHQ C12 C12 C CR6 0 -4.679 -0.347 -0.179 +VHQ C14 C13 C CR16 0 -2.950 -1.853 0.629 +VHQ C15 C14 C CSP 0 4.043 -1.392 2.012 +VHQ N3 N1 N NSP 0 3.918 -2.074 2.920 +VHQ N N2 N N20 0 5.678 0.725 -0.518 +VHQ C C15 C CR6 0 5.461 -0.067 0.513 +VHQ CL CL1 CL CL 0 6.857 -0.520 1.432 +VHQ N1 N3 N NH1 0 1.769 -0.620 0.454 +VHQ N2 N4 N NH0 0 -3.687 0.585 -0.515 +VHQ O O1 O O 0 -5.879 -0.117 -0.378 +VHQ C13 C16 C CR16 0 -4.249 -1.593 0.411 +VHQ H1 H1 H H 0 -5.076 1.860 -1.278 +VHQ H2 H2 H H 0 -3.684 1.978 -1.977 +VHQ H3 H3 H H 0 -3.900 2.592 -0.528 +VHQ H4 H4 H H 0 -0.346 -2.013 0.907 +VHQ H5 H5 H H 0 4.765 1.663 -1.992 +VHQ H6 H6 H H 0 2.645 0.981 -1.530 +VHQ H7 H7 H H 0 -1.510 2.069 -0.999 +VHQ H8 H8 H H 0 0.671 1.572 -0.598 +VHQ H9 H9 H H 0 -2.701 -2.676 1.017 +VHQ H10 H10 H H 0 1.816 -1.352 0.916 +VHQ H11 H11 H H 0 -4.929 -2.252 0.650 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VHQ C1 C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]N)(CN){1|C<3>,1|H<1>} +VHQ C11 C(N[6a]C[6a,6a]C[6a])(H)3 +VHQ C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[6a]H){1|Cl<1>,1|H<1>,1|N<2>} +VHQ C7 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|C<3>,2|H<1>} +VHQ C6 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(H){1|N<3>,2|C<3>,2|H<1>} +VHQ C5 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(NC[6a]H){1|H<1>,2|C<3>} +VHQ C4 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|Cl<1>,1|C<3>,1|N<3>} +VHQ C3 C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(H){1|C<2>,1|C<3>} +VHQ C8 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]C){1|O<1>,2|C<3>,3|H<1>} +VHQ C9 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|C<4>,1|N<3>,3|C<3>} +VHQ C10 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +VHQ C12 C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]H)(O){1|H<1>,2|C<3>} +VHQ C14 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +VHQ C15 C(C[6a]C[6a]2)(N) +VHQ N3 N(CC[6a]) +VHQ N N[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +VHQ C C[6a](C[6a]C[6a]C)(N[6a]C[6a])(Cl){1|C<3>,1|H<1>,1|N<3>} +VHQ CL Cl(C[6a]C[6a]N[6a]) +VHQ N1 N(C[6a]C[6a]2)2(H) +VHQ N2 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CH3){2|H<1>,3|C<3>} +VHQ O O(C[6a]C[6a]N[6a]) +VHQ C13 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(H){1|C<4>,2|C<3>} +VHQ H1 H(CN[6a]HH) +VHQ H2 H(CN[6a]HH) +VHQ H3 H(CN[6a]HH) +VHQ H4 H(C[6a]C[6a,6a]C[6a]) +VHQ H5 H(C[6a]C[6a]N[6a]) +VHQ H6 H(C[6a]C[6a]2) +VHQ H7 H(C[6a]C[6a,6a]C[6a]) +VHQ H8 H(C[6a]C[6a]2) +VHQ H9 H(C[6a]C[6a,6a]C[6a]) +VHQ H10 H(NC[6a]2) +VHQ H11 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VHQ C CL SINGLE n 1.736 0.0129 1.736 0.0129 -VHQ N C SINGLE y 1.334 0.0126 1.334 0.0126 -VHQ C4 N DOUBLE y 1.337 0.0100 1.337 0.0100 -VHQ C1 C DOUBLE y 1.400 0.0159 1.400 0.0159 -VHQ C4 C3 SINGLE y 1.369 0.0100 1.369 0.0100 -VHQ C1 C15 SINGLE n 1.440 0.0102 1.440 0.0102 -VHQ C1 C2 SINGLE y 1.410 0.0100 1.410 0.0100 -VHQ C15 N3 TRIPLE n 1.149 0.0200 1.149 0.0200 -VHQ C2 C3 DOUBLE y 1.385 0.0135 1.385 0.0135 -VHQ C2 N1 SINGLE n 1.381 0.0175 1.381 0.0175 -VHQ C5 N1 SINGLE n 1.400 0.0200 1.400 0.0200 -VHQ C5 C10 SINGLE y 1.395 0.0130 1.395 0.0130 -VHQ C6 C5 DOUBLE y 1.368 0.0156 1.368 0.0156 -VHQ C9 C10 DOUBLE y 1.373 0.0100 1.373 0.0100 -VHQ C7 C6 SINGLE y 1.411 0.0154 1.411 0.0154 -VHQ C8 C9 SINGLE y 1.405 0.0100 1.405 0.0100 -VHQ C7 C8 DOUBLE y 1.403 0.0100 1.403 0.0100 -VHQ C7 C14 SINGLE y 1.413 0.0145 1.413 0.0145 -VHQ C8 N2 SINGLE y 1.392 0.0100 1.392 0.0100 -VHQ C14 C13 DOUBLE y 1.345 0.0100 1.345 0.0100 -VHQ C11 N2 SINGLE n 1.467 0.0100 1.467 0.0100 -VHQ C12 N2 SINGLE y 1.378 0.0100 1.378 0.0100 -VHQ C12 C13 SINGLE y 1.443 0.0100 1.443 0.0100 -VHQ C12 O DOUBLE n 1.244 0.0117 1.244 0.0117 -VHQ C11 H1 SINGLE n 1.089 0.0100 0.971 0.0182 -VHQ C11 H2 SINGLE n 1.089 0.0100 0.971 0.0182 -VHQ C11 H3 SINGLE n 1.089 0.0100 0.971 0.0182 -VHQ C6 H4 SINGLE n 1.082 0.0130 0.940 0.0175 -VHQ C4 H5 SINGLE n 1.082 0.0130 0.946 0.0103 -VHQ C3 H6 SINGLE n 1.082 0.0130 0.940 0.0164 -VHQ C9 H7 SINGLE n 1.082 0.0130 0.939 0.0151 -VHQ C10 H8 SINGLE n 1.082 0.0130 0.945 0.0117 -VHQ C14 H9 SINGLE n 1.082 0.0130 0.942 0.0200 -VHQ N1 H10 SINGLE n 1.016 0.0100 0.870 0.0200 -VHQ C13 H11 SINGLE n 1.082 0.0130 0.950 0.0200 +VHQ C CL SINGLE n 1.732 0.0108 1.732 0.0108 +VHQ N C SINGLE y 1.320 0.0100 1.320 0.0100 +VHQ C4 N DOUBLE y 1.338 0.0100 1.338 0.0100 +VHQ C1 C DOUBLE y 1.394 0.0122 1.394 0.0122 +VHQ C4 C3 SINGLE y 1.366 0.0100 1.366 0.0100 +VHQ C1 C15 SINGLE n 1.436 0.0100 1.436 0.0100 +VHQ C1 C2 SINGLE y 1.406 0.0100 1.406 0.0100 +VHQ C15 N3 TRIPLE n 1.143 0.0104 1.143 0.0104 +VHQ C2 C3 DOUBLE y 1.392 0.0135 1.392 0.0135 +VHQ C2 N1 SINGLE n 1.392 0.0200 1.392 0.0200 +VHQ C5 N1 SINGLE n 1.403 0.0148 1.403 0.0148 +VHQ C5 C10 SINGLE y 1.393 0.0123 1.393 0.0123 +VHQ C6 C5 DOUBLE y 1.383 0.0100 1.383 0.0100 +VHQ C9 C10 DOUBLE y 1.367 0.0100 1.367 0.0100 +VHQ C7 C6 SINGLE y 1.413 0.0100 1.413 0.0100 +VHQ C8 C9 SINGLE y 1.403 0.0100 1.403 0.0100 +VHQ C7 C8 DOUBLE y 1.411 0.0100 1.411 0.0100 +VHQ C7 C14 SINGLE y 1.412 0.0100 1.412 0.0100 +VHQ C8 N2 SINGLE y 1.393 0.0100 1.393 0.0100 +VHQ C14 C13 DOUBLE y 1.347 0.0104 1.347 0.0104 +VHQ C11 N2 SINGLE n 1.468 0.0100 1.468 0.0100 +VHQ C12 N2 SINGLE y 1.388 0.0143 1.388 0.0143 +VHQ C12 C13 SINGLE y 1.446 0.0105 1.446 0.0105 +VHQ C12 O DOUBLE n 1.237 0.0120 1.237 0.0120 +VHQ C11 H1 SINGLE n 1.092 0.0100 0.969 0.0163 +VHQ C11 H2 SINGLE n 1.092 0.0100 0.969 0.0163 +VHQ C11 H3 SINGLE n 1.092 0.0100 0.969 0.0163 +VHQ C6 H4 SINGLE n 1.085 0.0150 0.943 0.0160 +VHQ C4 H5 SINGLE n 1.085 0.0150 0.944 0.0118 +VHQ C3 H6 SINGLE n 1.085 0.0150 0.939 0.0137 +VHQ C9 H7 SINGLE n 1.085 0.0150 0.950 0.0100 +VHQ C10 H8 SINGLE n 1.085 0.0150 0.945 0.0107 +VHQ C14 H9 SINGLE n 1.085 0.0150 0.943 0.0200 +VHQ N1 H10 SINGLE n 1.013 0.0120 0.870 0.0200 +VHQ C13 H11 SINGLE n 1.085 0.0150 0.977 0.0200 loop_ _chem_comp_angle.comp_id @@ -106,62 +145,62 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VHQ C C1 C15 118.710 3.00 -VHQ C C1 C2 119.907 1.75 -VHQ C15 C1 C2 121.383 2.08 -VHQ N2 C11 H1 109.345 1.50 -VHQ N2 C11 H2 109.345 1.50 -VHQ N2 C11 H3 109.345 1.50 -VHQ H1 C11 H2 109.454 1.88 -VHQ H1 C11 H3 109.454 1.88 -VHQ H2 C11 H3 109.454 1.88 -VHQ C1 C2 C3 119.102 1.58 -VHQ C1 C2 N1 118.850 2.76 -VHQ C3 C2 N1 122.049 2.70 -VHQ C6 C7 C8 118.959 1.50 -VHQ C6 C7 C14 122.607 1.50 -VHQ C8 C7 C14 118.434 1.50 -VHQ C5 C6 C7 120.897 1.50 -VHQ C5 C6 H4 119.480 1.50 -VHQ C7 C6 H4 119.622 1.50 -VHQ N1 C5 C10 120.419 2.70 -VHQ N1 C5 C6 120.273 2.92 -VHQ C10 C5 C6 119.308 2.03 -VHQ N C4 C3 122.605 1.50 -VHQ N C4 H5 118.846 1.50 -VHQ C3 C4 H5 118.549 1.50 -VHQ C4 C3 C2 119.576 1.50 -VHQ C4 C3 H6 120.428 1.50 -VHQ C2 C3 H6 119.995 1.50 -VHQ C9 C8 C7 120.400 1.50 -VHQ C9 C8 N2 120.487 1.50 -VHQ C7 C8 N2 119.114 1.50 -VHQ C10 C9 C8 119.894 1.50 -VHQ C10 C9 H7 119.863 1.50 -VHQ C8 C9 H7 120.242 1.50 -VHQ C5 C10 C9 120.541 1.50 -VHQ C5 C10 H8 119.690 1.50 -VHQ C9 C10 H8 119.769 1.50 -VHQ N2 C12 C13 119.539 2.98 -VHQ N2 C12 O 118.414 1.50 -VHQ C13 C12 O 122.047 1.50 -VHQ C7 C14 C13 120.909 1.50 -VHQ C7 C14 H9 119.669 1.50 -VHQ C13 C14 H9 119.421 1.50 -VHQ C1 C15 N3 177.968 1.50 -VHQ C N C4 117.231 1.50 -VHQ CL C N 116.999 1.50 -VHQ CL C C1 121.422 1.50 -VHQ N C C1 121.579 1.50 -VHQ C2 N1 C5 126.630 2.45 -VHQ C2 N1 H10 116.643 2.14 -VHQ C5 N1 H10 116.726 2.39 -VHQ C8 N2 C11 120.546 1.50 -VHQ C8 N2 C12 121.359 1.50 -VHQ C11 N2 C12 118.094 1.50 -VHQ C14 C13 C12 120.644 1.50 -VHQ C14 C13 H11 120.350 1.50 -VHQ C12 C13 H11 119.006 1.50 +VHQ C C1 C15 121.864 1.50 +VHQ C C1 C2 119.434 2.77 +VHQ C15 C1 C2 118.702 3.00 +VHQ N2 C11 H1 109.365 1.50 +VHQ N2 C11 H2 109.365 1.50 +VHQ N2 C11 H3 109.365 1.50 +VHQ H1 C11 H2 109.451 3.00 +VHQ H1 C11 H3 109.451 3.00 +VHQ H2 C11 H3 109.451 3.00 +VHQ C1 C2 C3 118.431 2.44 +VHQ C1 C2 N1 120.298 1.50 +VHQ C3 C2 N1 121.272 3.00 +VHQ C6 C7 C8 119.190 1.50 +VHQ C6 C7 C14 121.910 1.50 +VHQ C8 C7 C14 118.900 1.50 +VHQ C5 C6 C7 121.041 1.92 +VHQ C5 C6 H4 119.222 1.50 +VHQ C7 C6 H4 119.737 1.50 +VHQ N1 C5 C10 119.138 3.00 +VHQ N1 C5 C6 121.941 2.02 +VHQ C10 C5 C6 118.921 1.50 +VHQ N C4 C3 122.369 1.50 +VHQ N C4 H5 118.968 1.50 +VHQ C3 C4 H5 118.663 1.50 +VHQ C4 C3 C2 119.573 1.51 +VHQ C4 C3 H6 120.480 1.50 +VHQ C2 C3 H6 119.947 1.50 +VHQ C9 C8 C7 119.649 1.50 +VHQ C9 C8 N2 121.182 1.50 +VHQ C7 C8 N2 119.168 1.50 +VHQ C10 C9 C8 120.598 1.50 +VHQ C10 C9 H7 119.542 1.50 +VHQ C8 C9 H7 119.860 1.50 +VHQ C5 C10 C9 120.601 1.50 +VHQ C5 C10 H8 119.420 1.50 +VHQ C9 C10 H8 119.979 1.50 +VHQ N2 C12 C13 117.184 1.50 +VHQ N2 C12 O 120.426 2.18 +VHQ C13 C12 O 122.390 1.50 +VHQ C7 C14 C13 121.268 1.50 +VHQ C7 C14 H9 119.406 1.50 +VHQ C13 C14 H9 119.326 1.50 +VHQ C1 C15 N3 180.000 3.00 +VHQ C N C4 117.246 1.52 +VHQ CL C N 116.344 1.50 +VHQ CL C C1 120.708 1.50 +VHQ N C C1 122.947 1.50 +VHQ C2 N1 C5 126.524 3.00 +VHQ C2 N1 H10 116.754 3.00 +VHQ C5 N1 H10 116.722 3.00 +VHQ C8 N2 C11 120.285 1.50 +VHQ C8 N2 C12 121.779 1.50 +VHQ C11 N2 C12 117.936 1.50 +VHQ C14 C13 C12 121.701 1.50 +VHQ C14 C13 H11 120.188 1.50 +VHQ C12 C13 H11 118.111 3.00 loop_ _chem_comp_tor.comp_id @@ -173,66 +212,95 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VHQ other_tor_1 N3 C15 C1 C 90.000 10.0 1 -VHQ const_44 CL C C1 C15 0.000 10.0 2 -VHQ const_60 C15 C1 C2 N1 0.000 10.0 2 -VHQ const_32 O C12 N2 C11 0.000 10.0 2 -VHQ const_35 O C12 C13 C14 180.000 10.0 2 -VHQ const_37 C12 C13 C14 C7 0.000 10.0 2 -VHQ const_46 CL C N C4 180.000 10.0 2 -VHQ sp2_sp3_1 C8 N2 C11 H1 150.000 10.0 6 -VHQ sp2_sp2_1 C1 C2 N1 C5 180.000 5.0 2 -VHQ const_55 N1 C2 C3 C4 180.000 10.0 2 -VHQ const_62 C13 C14 C7 C6 180.000 10.0 2 -VHQ const_sp2_sp2_1 C5 C6 C7 C8 0.000 5.0 2 -VHQ const_21 C6 C7 C8 C9 0.000 10.0 2 -VHQ const_sp2_sp2_7 N1 C5 C6 C7 180.000 5.0 2 -VHQ const_10 C9 C10 C5 N1 180.000 10.0 2 -VHQ sp2_sp2_5 C10 C5 N1 C2 180.000 5.0 2 -VHQ const_47 C3 C4 N C 0.000 10.0 2 -VHQ const_49 C2 C3 C4 N 0.000 10.0 2 -VHQ const_28 C9 C8 N2 C11 0.000 10.0 2 -VHQ const_17 C7 C8 C9 C10 0.000 10.0 2 -VHQ const_13 C5 C10 C9 C8 0.000 10.0 2 +VHQ const_0 CL C C1 C15 0.000 0.0 1 +VHQ const_1 C15 C1 C2 N1 0.000 0.0 1 +VHQ const_2 O C12 N2 C11 0.000 0.0 1 +VHQ const_3 O C12 C13 C14 180.000 0.0 1 +VHQ const_4 C12 C13 C14 C7 0.000 0.0 1 +VHQ const_5 CL C N C4 180.000 0.0 1 +VHQ sp2_sp3_1 C8 N2 C11 H1 150.000 20.0 6 +VHQ sp2_sp2_1 C1 C2 N1 C5 180.000 5.0 2 +VHQ const_6 N1 C2 C3 C4 180.000 0.0 1 +VHQ const_7 C13 C14 C7 C6 180.000 0.0 1 +VHQ const_8 C5 C6 C7 C8 0.000 0.0 1 +VHQ const_9 C6 C7 C8 C9 0.000 0.0 1 +VHQ const_10 N1 C5 C6 C7 180.000 0.0 1 +VHQ const_11 C9 C10 C5 N1 180.000 0.0 1 +VHQ sp2_sp2_2 C10 C5 N1 C2 180.000 5.0 2 +VHQ const_12 C3 C4 N C 0.000 0.0 1 +VHQ const_13 C2 C3 C4 N 0.000 0.0 1 +VHQ const_14 C9 C8 N2 C11 0.000 0.0 1 +VHQ const_15 C7 C8 C9 C10 0.000 0.0 1 +VHQ const_16 C5 C10 C9 C8 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -VHQ plan-1 C10 0.020 -VHQ plan-1 C11 0.020 -VHQ plan-1 C12 0.020 -VHQ plan-1 C13 0.020 -VHQ plan-1 C14 0.020 -VHQ plan-1 C5 0.020 -VHQ plan-1 C6 0.020 -VHQ plan-1 C7 0.020 -VHQ plan-1 C8 0.020 -VHQ plan-1 C9 0.020 -VHQ plan-1 H11 0.020 -VHQ plan-1 H4 0.020 -VHQ plan-1 H7 0.020 -VHQ plan-1 H8 0.020 -VHQ plan-1 H9 0.020 -VHQ plan-1 N1 0.020 -VHQ plan-1 N2 0.020 -VHQ plan-1 O 0.020 -VHQ plan-2 C 0.020 -VHQ plan-2 C1 0.020 -VHQ plan-2 C15 0.020 -VHQ plan-2 C2 0.020 -VHQ plan-2 C3 0.020 -VHQ plan-2 C4 0.020 -VHQ plan-2 CL 0.020 -VHQ plan-2 H5 0.020 -VHQ plan-2 H6 0.020 -VHQ plan-2 N 0.020 -VHQ plan-2 N1 0.020 -VHQ plan-3 C2 0.020 -VHQ plan-3 C5 0.020 -VHQ plan-3 H10 0.020 -VHQ plan-3 N1 0.020 +VHQ plan-1 C 0.020 +VHQ plan-1 C1 0.020 +VHQ plan-1 C15 0.020 +VHQ plan-1 C2 0.020 +VHQ plan-1 C3 0.020 +VHQ plan-1 C4 0.020 +VHQ plan-1 CL 0.020 +VHQ plan-1 H5 0.020 +VHQ plan-1 H6 0.020 +VHQ plan-1 N 0.020 +VHQ plan-1 N1 0.020 +VHQ plan-2 C10 0.020 +VHQ plan-2 C14 0.020 +VHQ plan-2 C5 0.020 +VHQ plan-2 C6 0.020 +VHQ plan-2 C7 0.020 +VHQ plan-2 C8 0.020 +VHQ plan-2 C9 0.020 +VHQ plan-2 H4 0.020 +VHQ plan-2 H7 0.020 +VHQ plan-2 H8 0.020 +VHQ plan-2 N1 0.020 +VHQ plan-2 N2 0.020 +VHQ plan-3 C11 0.020 +VHQ plan-3 C12 0.020 +VHQ plan-3 C13 0.020 +VHQ plan-3 C14 0.020 +VHQ plan-3 C6 0.020 +VHQ plan-3 C7 0.020 +VHQ plan-3 C8 0.020 +VHQ plan-3 C9 0.020 +VHQ plan-3 H11 0.020 +VHQ plan-3 H9 0.020 +VHQ plan-3 N2 0.020 +VHQ plan-3 O 0.020 +VHQ plan-4 C2 0.020 +VHQ plan-4 C5 0.020 +VHQ plan-4 H10 0.020 +VHQ plan-4 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VHQ ring-1 C1 YES +VHQ ring-1 C2 YES +VHQ ring-1 C4 YES +VHQ ring-1 C3 YES +VHQ ring-1 N YES +VHQ ring-1 C YES +VHQ ring-2 C7 YES +VHQ ring-2 C6 YES +VHQ ring-2 C5 YES +VHQ ring-2 C8 YES +VHQ ring-2 C9 YES +VHQ ring-2 C10 YES +VHQ ring-3 C7 YES +VHQ ring-3 C8 YES +VHQ ring-3 C12 YES +VHQ ring-3 C14 YES +VHQ ring-3 N2 YES +VHQ ring-3 C13 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -240,19 +308,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -VHQ InChI InChI 1.03 InChI=1S/C16H11ClN4O/c1-21-14-4-3-11(8-10(14)2-5-15(21)22)20-13-6-7-19-16(17)12(13)9-18/h2-8H,1H3,(H,19,20) -VHQ InChIKey InChI 1.03 LTKFHNPECDMZIC-UHFFFAOYSA-N -VHQ SMILES_CANONICAL CACTVS 3.385 CN1C(=O)C=Cc2cc(Nc3ccnc(Cl)c3C#N)ccc12 -VHQ SMILES CACTVS 3.385 CN1C(=O)C=Cc2cc(Nc3ccnc(Cl)c3C#N)ccc12 -VHQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CN1c2ccc(cc2C=CC1=O)Nc3ccnc(c3C#N)Cl -VHQ SMILES "OpenEye OEToolkits" 2.0.7 CN1c2ccc(cc2C=CC1=O)Nc3ccnc(c3C#N)Cl +VHQ InChI InChI 1.03 "InChI=1S/C16H11ClN4O/c1-21-14-4-3-11(8-10(14)2-5-15(21)22)20-13-6-7-19-16(17)12(13)9-18/h2-8H,1H3,(H,19,20)" +VHQ InChIKey InChI 1.03 LTKFHNPECDMZIC-UHFFFAOYSA-N +VHQ SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)C=Cc2cc(Nc3ccnc(Cl)c3C#N)ccc12" +VHQ SMILES CACTVS 3.385 "CN1C(=O)C=Cc2cc(Nc3ccnc(Cl)c3C#N)ccc12" +VHQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1c2ccc(cc2C=CC1=O)Nc3ccnc(c3C#N)Cl" +VHQ SMILES "OpenEye OEToolkits" 2.0.7 "CN1c2ccc(cc2C=CC1=O)Nc3ccnc(c3C#N)Cl" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VHQ acedrg 243 "dictionary generator" -VHQ acedrg_database 11 "data source" -VHQ rdkit 2017.03.2 "Chemoinformatics tool" -VHQ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VHQ acedrg 326 "dictionary generator" +VHQ acedrg_database 12 "data source" +VHQ rdkit 2023.03.3 "Chemoinformatics tool" +VHQ servalcat 0.4.120 'optimization tool' diff --git a/v/VHZ.cif b/v/VHZ.cif index ca1849429..032a3932b 100644 --- a/v/VHZ.cif +++ b/v/VHZ.cif @@ -7,121 +7,172 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VHZ VHZ (2R)-2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1H-quinolin-4-yl]amino]-N-methyl-propanamide NON-POLYMER 45 28 . +VHZ VHZ "(2R)-2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1H-quinolin-4-yl]amino]-N-methyl-propanamide" NON-POLYMER 45 28 . data_comp_VHZ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VHZ C10 C CR66 0 91.314 -11.648 18.156 -VHZ C13 C CR16 0 90.339 -12.733 20.123 -VHZ C14 C CR6 0 89.909 -11.446 20.622 -VHZ C17 C CH3 0 88.587 -14.170 15.257 -VHZ C18 C CH3 0 91.325 -16.440 17.827 -VHZ CL CL CL 0 95.271 -7.656 11.402 -VHZ C C CR6 0 93.894 -8.354 12.200 -VHZ C4 C CR6 0 94.039 -9.214 13.308 -VHZ C5 C CSP 0 95.363 -9.519 13.789 -VHZ N1 N NSP 0 96.398 -9.841 14.176 -VHZ C3 C CR6 0 92.874 -9.746 13.909 -VHZ C2 C CR16 0 91.642 -9.390 13.373 -VHZ C1 C CR16 0 91.593 -8.546 12.291 -VHZ N N NRD6 0 92.688 -8.032 11.708 -VHZ N2 N NH1 0 92.960 -10.597 15.002 -VHZ C6 C CR6 0 92.262 -10.513 16.227 -VHZ C11 C CR16 0 92.007 -11.677 16.923 -VHZ C12 C CR6 0 91.022 -12.835 18.921 -VHZ N4 N NH1 0 91.426 -14.076 18.463 -VHZ C15 C CH1 0 90.554 -15.235 18.345 -VHZ C16 C C 0 89.361 -14.952 17.433 -VHZ N5 N NH1 0 89.630 -14.497 16.212 -VHZ O1 O O 0 88.219 -15.146 17.849 -VHZ O O O 0 89.290 -11.299 21.697 -VHZ N3 N NR6 0 90.208 -10.356 19.863 -VHZ C9 C CR66 0 90.887 -10.401 18.661 -VHZ C8 C CR16 0 91.151 -9.227 17.946 -VHZ C7 C CR16 0 91.829 -9.284 16.750 -VHZ H1 H H 0 90.148 -13.508 20.624 -VHZ H2 H H 0 87.949 -13.564 15.667 -VHZ H3 H H 0 88.130 -14.983 14.985 -VHZ H4 H H 0 88.981 -13.746 14.478 -VHZ H5 H H 0 92.141 -16.550 18.344 -VHZ H6 H H 0 91.552 -16.305 16.892 -VHZ H7 H H 0 90.777 -17.238 17.915 -VHZ H8 H H 0 90.850 -9.727 13.750 -VHZ H9 H H 0 90.745 -8.316 11.941 -VHZ H10 H H 0 93.502 -11.274 14.918 -VHZ H11 H H 0 92.299 -12.498 16.575 -VHZ H12 H H 0 92.266 -14.167 18.251 -VHZ H13 H H 0 90.218 -15.465 19.259 -VHZ H14 H H 0 90.460 -14.391 15.965 -VHZ H15 H H 0 89.948 -9.560 20.163 -VHZ H16 H H 0 90.868 -8.396 18.279 -VHZ H17 H H 0 92.002 -8.485 16.276 +VHZ C10 C1 C CR66 0 0.296 -1.013 0.336 +VHZ C13 C2 C CR16 0 2.683 -1.479 0.341 +VHZ C14 C3 C CR6 0 2.424 -2.890 0.440 +VHZ C17 C4 C CH3 0 6.333 0.951 -1.600 +VHZ C18 C5 C CH3 0 2.902 3.065 0.833 +VHZ CL CL1 CL CL 0 -8.211 1.589 0.779 +VHZ C C6 C CR6 0 -6.925 0.681 0.057 +VHZ C4 C7 C CR6 0 -5.612 0.846 0.493 +VHZ C5 C8 C CSP 0 -5.305 1.741 1.575 +VHZ N1 N1 N NSP 0 -5.062 2.449 2.439 +VHZ C3 C9 C CR6 0 -4.604 0.046 -0.082 +VHZ C2 C10 C CR16 0 -4.992 -0.777 -1.141 +VHZ C1 C11 C CR16 0 -6.306 -0.859 -1.503 +VHZ N N2 N N20 0 -7.270 -0.139 -0.918 +VHZ N2 N3 N NH1 0 -3.242 0.199 0.298 +VHZ C6 C12 C CR6 0 -2.126 -0.678 0.301 +VHZ C11 C13 C CR16 0 -0.836 -0.167 0.305 +VHZ C12 C14 C CR6 0 1.658 -0.549 0.311 +VHZ N4 N4 N NH1 0 1.944 0.843 0.185 +VHZ C15 C15 C CH1 0 3.170 1.599 0.487 +VHZ C16 C16 C C 0 4.081 1.500 -0.749 +VHZ N5 N5 N NH1 0 5.359 1.157 -0.539 +VHZ O1 O1 O O 0 3.604 1.728 -1.875 +VHZ O O2 O O 0 3.331 -3.744 0.486 +VHZ N3 N6 N NH1 0 1.125 -3.275 0.483 +VHZ C9 C17 C CR66 0 0.066 -2.399 0.435 +VHZ C8 C18 C CR16 0 -1.232 -2.910 0.481 +VHZ C7 C19 C CR16 0 -2.306 -2.057 0.434 +VHZ H1 H1 H H 0 3.579 -1.195 0.311 +VHZ H2 H2 H H 0 5.887 0.685 -2.419 +VHZ H3 H3 H H 0 6.953 0.252 -1.337 +VHZ H4 H4 H H 0 6.825 1.773 -1.752 +VHZ H5 H5 H H 0 2.328 3.114 1.615 +VHZ H6 H6 H H 0 2.464 3.500 0.082 +VHZ H7 H7 H H 0 3.744 3.513 1.021 +VHZ H8 H8 H H 0 -4.350 -1.307 -1.576 +VHZ H9 H9 H H 0 -6.543 -1.449 -2.202 +VHZ H10 H10 H H 0 -3.038 1.004 0.558 +VHZ H11 H11 H H 0 -0.718 0.763 0.236 +VHZ H12 H12 H H 0 1.338 1.339 -0.201 +VHZ H13 H13 H H 0 3.625 1.158 1.259 +VHZ H14 H14 H H 0 5.666 1.049 0.272 +VHZ H15 H15 H H 0 0.951 -4.147 0.542 +VHZ H16 H16 H H 0 -1.376 -3.836 0.537 +VHZ H17 H17 H H 0 -3.182 -2.411 0.457 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VHZ C10 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|N<3>,2|C<3>,3|H<1>} +VHZ C13 C[6a](C[6a]C[6a,6a]N)(C[6a]N[6a]O)(H){1|H<1>,2|C<3>} +VHZ C14 C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]H)(O){1|N<3>,2|C<3>} +VHZ C17 C(NCH)(H)3 +VHZ C18 C(CCHN)(H)3 +VHZ CL Cl(C[6a]C[6a]N[6a]) +VHZ C C[6a](C[6a]C[6a]C)(N[6a]C[6a])(Cl){1|C<3>,1|H<1>,1|N<3>} +VHZ C4 C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]N)(CN){1|C<3>,1|H<1>} +VHZ C5 C(C[6a]C[6a]2)(N) +VHZ N1 N(CC[6a]) +VHZ C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[6a]H){1|Cl<1>,1|H<1>,1|N<2>} +VHZ C2 C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(H){1|C<2>,1|C<3>} +VHZ C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|Cl<1>,1|C<3>,1|N<3>} +VHZ N N[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +VHZ N2 N(C[6a]C[6a]2)2(H) +VHZ C6 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(NC[6a]H){1|H<1>,2|C<3>} +VHZ C11 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(H){1|H<1>,2|C<3>,2|N<3>} +VHZ C12 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NCH){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +VHZ N4 N(C[6a]C[6a,6a]C[6a])(CCCH)(H) +VHZ C15 C(NC[6a]H)(CH3)(CNO)(H) +VHZ C16 C(CCHN)(NCH)(O) +VHZ N5 N(CH3)(CCO)(H) +VHZ O1 O(CCN) +VHZ O O(C[6a]C[6a]N[6a]) +VHZ N3 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(H){2|H<1>,3|C<3>} +VHZ C9 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]H){1|N<3>,1|O<1>,2|C<3>,2|H<1>} +VHZ C8 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +VHZ C7 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +VHZ H1 H(C[6a]C[6a]2) +VHZ H2 H(CHHN) +VHZ H3 H(CHHN) +VHZ H4 H(CHHN) +VHZ H5 H(CCHH) +VHZ H6 H(CCHH) +VHZ H7 H(CCHH) +VHZ H8 H(C[6a]C[6a]2) +VHZ H9 H(C[6a]C[6a]N[6a]) +VHZ H10 H(NC[6a]2) +VHZ H11 H(C[6a]C[6a,6a]C[6a]) +VHZ H12 H(NC[6a]C) +VHZ H13 H(CCCN) +VHZ H14 H(NCC) +VHZ H15 H(N[6a]C[6a,6a]C[6a]) +VHZ H16 H(C[6a]C[6a,6a]C[6a]) +VHZ H17 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VHZ CL C SINGLE n 1.736 0.0129 1.736 0.0129 -VHZ C N DOUBLE y 1.334 0.0126 1.334 0.0126 -VHZ C1 N SINGLE y 1.337 0.0100 1.337 0.0100 -VHZ C C4 SINGLE y 1.400 0.0159 1.400 0.0159 -VHZ C2 C1 DOUBLE y 1.369 0.0100 1.369 0.0100 -VHZ C4 C5 SINGLE n 1.440 0.0102 1.440 0.0102 -VHZ C4 C3 DOUBLE y 1.410 0.0100 1.410 0.0100 -VHZ C5 N1 TRIPLE n 1.149 0.0200 1.149 0.0200 -VHZ C3 C2 SINGLE y 1.385 0.0135 1.385 0.0135 -VHZ C3 N2 SINGLE n 1.381 0.0175 1.381 0.0175 -VHZ N2 C6 SINGLE n 1.400 0.0200 1.400 0.0200 -VHZ C17 N5 SINGLE n 1.450 0.0100 1.450 0.0100 -VHZ C6 C11 SINGLE y 1.368 0.0156 1.368 0.0156 -VHZ C6 C7 DOUBLE y 1.395 0.0130 1.395 0.0130 -VHZ C16 N5 SINGLE n 1.328 0.0101 1.328 0.0101 -VHZ C10 C11 DOUBLE y 1.405 0.0125 1.405 0.0125 -VHZ C8 C7 SINGLE y 1.373 0.0100 1.373 0.0100 -VHZ C18 C15 SINGLE n 1.519 0.0151 1.519 0.0151 -VHZ C16 O1 DOUBLE n 1.229 0.0102 1.229 0.0102 -VHZ C15 C16 SINGLE n 1.526 0.0116 1.526 0.0116 -VHZ N4 C15 SINGLE n 1.452 0.0100 1.452 0.0100 -VHZ C12 N4 SINGLE n 1.371 0.0200 1.371 0.0200 -VHZ C10 C12 SINGLE y 1.429 0.0136 1.429 0.0136 -VHZ C10 C9 SINGLE y 1.404 0.0111 1.404 0.0111 -VHZ C9 C8 DOUBLE y 1.397 0.0100 1.397 0.0100 -VHZ C13 C12 DOUBLE y 1.378 0.0135 1.378 0.0135 -VHZ N3 C9 SINGLE y 1.379 0.0100 1.379 0.0100 -VHZ C13 C14 SINGLE y 1.442 0.0100 1.442 0.0100 -VHZ C14 N3 SINGLE y 1.359 0.0100 1.359 0.0100 -VHZ C14 O DOUBLE n 1.249 0.0100 1.249 0.0100 -VHZ C13 H1 SINGLE n 1.082 0.0130 0.943 0.0168 -VHZ C17 H2 SINGLE n 1.089 0.0100 0.971 0.0198 -VHZ C17 H3 SINGLE n 1.089 0.0100 0.971 0.0198 -VHZ C17 H4 SINGLE n 1.089 0.0100 0.971 0.0198 -VHZ C18 H5 SINGLE n 1.089 0.0100 0.972 0.0152 -VHZ C18 H6 SINGLE n 1.089 0.0100 0.972 0.0152 -VHZ C18 H7 SINGLE n 1.089 0.0100 0.972 0.0152 -VHZ C2 H8 SINGLE n 1.082 0.0130 0.940 0.0164 -VHZ C1 H9 SINGLE n 1.082 0.0130 0.946 0.0103 -VHZ N2 H10 SINGLE n 1.016 0.0100 0.870 0.0200 -VHZ C11 H11 SINGLE n 1.082 0.0130 0.940 0.0175 -VHZ N4 H12 SINGLE n 1.016 0.0100 0.870 0.0200 -VHZ C15 H13 SINGLE n 1.089 0.0100 1.000 0.0100 -VHZ N5 H14 SINGLE n 1.016 0.0100 0.872 0.0200 -VHZ N3 H15 SINGLE n 1.016 0.0100 0.888 0.0200 -VHZ C8 H16 SINGLE n 1.082 0.0130 0.939 0.0133 -VHZ C7 H17 SINGLE n 1.082 0.0130 0.945 0.0117 +VHZ CL C SINGLE n 1.732 0.0108 1.732 0.0108 +VHZ C N DOUBLE y 1.320 0.0100 1.320 0.0100 +VHZ C1 N SINGLE y 1.338 0.0100 1.338 0.0100 +VHZ C C4 SINGLE y 1.394 0.0122 1.394 0.0122 +VHZ C2 C1 DOUBLE y 1.366 0.0100 1.366 0.0100 +VHZ C4 C5 SINGLE n 1.436 0.0100 1.436 0.0100 +VHZ C4 C3 DOUBLE y 1.406 0.0100 1.406 0.0100 +VHZ C5 N1 TRIPLE n 1.143 0.0104 1.143 0.0104 +VHZ C3 C2 SINGLE y 1.392 0.0135 1.392 0.0135 +VHZ C3 N2 SINGLE n 1.392 0.0200 1.392 0.0200 +VHZ N2 C6 SINGLE n 1.403 0.0148 1.403 0.0148 +VHZ C17 N5 SINGLE n 1.451 0.0100 1.451 0.0100 +VHZ C6 C11 SINGLE y 1.383 0.0100 1.383 0.0100 +VHZ C6 C7 DOUBLE y 1.393 0.0123 1.393 0.0123 +VHZ C16 N5 SINGLE n 1.330 0.0100 1.330 0.0100 +VHZ C10 C11 DOUBLE y 1.406 0.0114 1.406 0.0114 +VHZ C8 C7 SINGLE y 1.376 0.0115 1.376 0.0115 +VHZ C18 C15 SINGLE n 1.519 0.0200 1.519 0.0200 +VHZ C16 O1 DOUBLE n 1.235 0.0159 1.235 0.0159 +VHZ C15 C16 SINGLE n 1.532 0.0104 1.532 0.0104 +VHZ N4 C15 SINGLE n 1.457 0.0131 1.457 0.0131 +VHZ C12 N4 SINGLE n 1.379 0.0200 1.379 0.0200 +VHZ C10 C12 SINGLE y 1.428 0.0100 1.428 0.0100 +VHZ C10 C9 SINGLE y 1.409 0.0163 1.409 0.0163 +VHZ C9 C8 DOUBLE y 1.398 0.0100 1.398 0.0100 +VHZ C13 C12 DOUBLE y 1.375 0.0100 1.375 0.0100 +VHZ N3 C9 SINGLE y 1.379 0.0100 1.379 0.0100 +VHZ C13 C14 SINGLE y 1.438 0.0123 1.438 0.0123 +VHZ C14 N3 SINGLE y 1.361 0.0106 1.361 0.0106 +VHZ C14 O DOUBLE n 1.247 0.0100 1.247 0.0100 +VHZ C13 H1 SINGLE n 1.085 0.0150 0.943 0.0186 +VHZ C17 H2 SINGLE n 1.092 0.0100 0.970 0.0200 +VHZ C17 H3 SINGLE n 1.092 0.0100 0.970 0.0200 +VHZ C17 H4 SINGLE n 1.092 0.0100 0.970 0.0200 +VHZ C18 H5 SINGLE n 1.092 0.0100 0.972 0.0164 +VHZ C18 H6 SINGLE n 1.092 0.0100 0.972 0.0164 +VHZ C18 H7 SINGLE n 1.092 0.0100 0.972 0.0164 +VHZ C2 H8 SINGLE n 1.085 0.0150 0.939 0.0137 +VHZ C1 H9 SINGLE n 1.085 0.0150 0.944 0.0118 +VHZ N2 H10 SINGLE n 1.013 0.0120 0.870 0.0200 +VHZ C11 H11 SINGLE n 1.085 0.0150 0.943 0.0160 +VHZ N4 H12 SINGLE n 1.013 0.0120 0.877 0.0200 +VHZ C15 H13 SINGLE n 1.092 0.0100 0.999 0.0100 +VHZ N5 H14 SINGLE n 1.013 0.0120 0.871 0.0200 +VHZ N3 H15 SINGLE n 1.013 0.0120 0.891 0.0200 +VHZ C8 H16 SINGLE n 1.085 0.0150 0.938 0.0113 +VHZ C7 H17 SINGLE n 1.085 0.0150 0.945 0.0107 loop_ _chem_comp_angle.comp_id @@ -130,83 +181,83 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VHZ C11 C10 C12 121.928 1.55 -VHZ C11 C10 C9 119.124 1.50 -VHZ C12 C10 C9 118.947 1.50 -VHZ C12 C13 C14 120.278 1.50 -VHZ C12 C13 H1 120.191 1.50 -VHZ C14 C13 H1 119.530 1.50 -VHZ C13 C14 N3 116.916 1.50 -VHZ C13 C14 O 123.532 1.50 -VHZ N3 C14 O 119.552 1.50 -VHZ N5 C17 H2 109.480 1.50 -VHZ N5 C17 H3 109.480 1.50 -VHZ N5 C17 H4 109.480 1.50 -VHZ H2 C17 H3 109.279 1.79 -VHZ H2 C17 H4 109.279 1.79 -VHZ H3 C17 H4 109.279 1.79 -VHZ C15 C18 H5 109.475 1.50 -VHZ C15 C18 H6 109.475 1.50 -VHZ C15 C18 H7 109.475 1.50 -VHZ H5 C18 H6 109.386 1.50 -VHZ H5 C18 H7 109.386 1.50 -VHZ H6 C18 H7 109.386 1.50 -VHZ CL C N 116.999 1.50 -VHZ CL C C4 121.422 1.50 -VHZ N C C4 121.579 1.50 -VHZ C C4 C5 118.710 3.00 -VHZ C C4 C3 119.907 1.75 -VHZ C5 C4 C3 121.383 2.08 -VHZ C4 C5 N1 177.968 1.50 -VHZ C4 C3 C2 119.102 1.58 -VHZ C4 C3 N2 118.850 2.76 -VHZ C2 C3 N2 122.049 2.70 -VHZ C1 C2 C3 119.576 1.50 -VHZ C1 C2 H8 120.428 1.50 -VHZ C3 C2 H8 119.995 1.50 -VHZ N C1 C2 122.605 1.50 -VHZ N C1 H9 118.846 1.50 -VHZ C2 C1 H9 118.549 1.50 -VHZ C N C1 117.231 1.50 -VHZ C3 N2 C6 126.630 2.45 -VHZ C3 N2 H10 116.643 2.14 -VHZ C6 N2 H10 116.726 2.39 -VHZ N2 C6 C11 120.190 2.92 -VHZ N2 C6 C7 120.337 2.70 -VHZ C11 C6 C7 119.473 2.03 -VHZ C6 C11 C10 120.442 1.50 -VHZ C6 C11 H11 120.032 1.50 -VHZ C10 C11 H11 119.525 1.50 -VHZ N4 C12 C10 119.457 1.59 -VHZ N4 C12 C13 120.642 1.50 -VHZ C10 C12 C13 119.900 1.61 -VHZ C15 N4 C12 123.646 1.99 -VHZ C15 N4 H12 118.405 1.55 -VHZ C12 N4 H12 117.948 3.00 -VHZ C18 C15 C16 110.233 1.50 -VHZ C18 C15 N4 110.884 1.50 -VHZ C18 C15 H13 108.345 1.59 -VHZ C16 C15 N4 111.249 2.34 -VHZ C16 C15 H13 109.765 1.50 -VHZ N4 C15 H13 108.807 1.50 -VHZ N5 C16 O1 123.322 1.50 -VHZ N5 C16 C15 116.433 2.19 -VHZ O1 C16 C15 120.245 1.50 -VHZ C17 N5 C16 121.933 1.50 -VHZ C17 N5 H14 118.526 1.58 -VHZ C16 N5 H14 119.540 1.69 -VHZ C9 N3 C14 124.657 1.50 -VHZ C9 N3 H15 117.774 1.50 -VHZ C14 N3 H15 117.569 1.50 -VHZ C10 C9 C8 120.195 1.50 -VHZ C10 C9 N3 119.301 1.50 -VHZ C8 C9 N3 120.504 1.50 -VHZ C7 C8 C9 120.059 1.50 -VHZ C7 C8 H16 119.649 1.50 -VHZ C9 C8 H16 120.291 1.50 -VHZ C6 C7 C8 120.706 1.50 -VHZ C6 C7 H17 119.607 1.50 -VHZ C8 C7 H17 119.686 1.50 +VHZ C11 C10 C12 122.182 2.12 +VHZ C11 C10 C9 119.131 1.50 +VHZ C12 C10 C9 118.687 1.50 +VHZ C12 C13 C14 120.205 1.50 +VHZ C12 C13 H1 120.291 1.50 +VHZ C14 C13 H1 119.504 1.54 +VHZ C13 C14 N3 116.732 1.50 +VHZ C13 C14 O 123.136 2.76 +VHZ N3 C14 O 120.133 1.50 +VHZ N5 C17 H2 109.501 1.50 +VHZ N5 C17 H3 109.501 1.50 +VHZ N5 C17 H4 109.501 1.50 +VHZ H2 C17 H3 109.325 3.00 +VHZ H2 C17 H4 109.325 3.00 +VHZ H3 C17 H4 109.325 3.00 +VHZ C15 C18 H5 109.472 1.50 +VHZ C15 C18 H6 109.472 1.50 +VHZ C15 C18 H7 109.472 1.50 +VHZ H5 C18 H6 109.365 1.60 +VHZ H5 C18 H7 109.365 1.60 +VHZ H6 C18 H7 109.365 1.60 +VHZ CL C N 116.344 1.50 +VHZ CL C C4 120.708 1.50 +VHZ N C C4 122.947 1.50 +VHZ C C4 C5 121.864 1.50 +VHZ C C4 C3 119.434 2.77 +VHZ C5 C4 C3 118.702 3.00 +VHZ C4 C5 N1 180.000 3.00 +VHZ C4 C3 C2 118.431 2.44 +VHZ C4 C3 N2 120.298 1.50 +VHZ C2 C3 N2 121.272 3.00 +VHZ C1 C2 C3 119.573 1.51 +VHZ C1 C2 H8 120.480 1.50 +VHZ C3 C2 H8 119.947 1.50 +VHZ N C1 C2 122.369 1.50 +VHZ N C1 H9 118.968 1.50 +VHZ C2 C1 H9 118.663 1.50 +VHZ C N C1 117.246 1.52 +VHZ C3 N2 C6 126.524 3.00 +VHZ C3 N2 H10 116.754 3.00 +VHZ C6 N2 H10 116.722 3.00 +VHZ N2 C6 C11 121.970 2.02 +VHZ N2 C6 C7 119.168 3.00 +VHZ C11 C6 C7 118.862 1.50 +VHZ C6 C11 C10 120.306 1.50 +VHZ C6 C11 H11 119.930 1.50 +VHZ C10 C11 H11 119.763 1.50 +VHZ N4 C12 C10 119.186 3.00 +VHZ N4 C12 C13 120.877 1.65 +VHZ C10 C12 C13 119.937 2.36 +VHZ C15 N4 C12 123.424 3.00 +VHZ C15 N4 H12 117.271 3.00 +VHZ C12 N4 H12 119.305 3.00 +VHZ C18 C15 C16 110.420 3.00 +VHZ C18 C15 N4 112.152 1.50 +VHZ C18 C15 H13 109.880 1.50 +VHZ C16 C15 N4 106.442 1.50 +VHZ C16 C15 H13 108.120 3.00 +VHZ N4 C15 H13 108.590 1.50 +VHZ N5 C16 O1 123.374 1.50 +VHZ N5 C16 C15 116.275 3.00 +VHZ O1 C16 C15 120.351 1.50 +VHZ C17 N5 C16 122.082 1.50 +VHZ C17 N5 H14 118.830 3.00 +VHZ C16 N5 H14 119.088 3.00 +VHZ C9 N3 C14 124.436 1.50 +VHZ C9 N3 H15 117.820 2.30 +VHZ C14 N3 H15 117.744 1.68 +VHZ C10 C9 C8 121.100 1.50 +VHZ C10 C9 N3 120.004 1.50 +VHZ C8 C9 N3 118.897 1.50 +VHZ C7 C8 C9 120.058 1.50 +VHZ C7 C8 H16 119.674 1.50 +VHZ C9 C8 H16 120.268 1.50 +VHZ C6 C7 C8 120.542 1.50 +VHZ C6 C7 H17 119.449 1.50 +VHZ C8 C7 H17 120.008 1.50 loop_ _chem_comp_tor.comp_id @@ -218,32 +269,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VHZ const_sp2_sp2_3 C12 C10 C11 C6 180.000 5.0 2 -VHZ const_24 C11 C10 C12 N4 0.000 10.0 2 -VHZ const_61 C11 C10 C9 C8 0.000 10.0 2 -VHZ const_50 C1 C2 C3 N2 180.000 10.0 2 -VHZ sp2_sp2_1 C4 C3 N2 C6 180.000 5.0 2 -VHZ const_45 N C1 C2 C3 0.000 10.0 2 -VHZ const_43 C2 C1 N C 0.000 10.0 2 -VHZ sp2_sp2_5 C11 C6 N2 C3 180.000 5.0 2 -VHZ const_sp2_sp2_6 C10 C11 C6 N2 180.000 5.0 2 -VHZ const_11 N2 C6 C7 C8 180.000 10.0 2 -VHZ sp2_sp2_13 C10 C12 N4 C15 180.000 5.0 2 -VHZ sp2_sp3_13 C12 N4 C15 C18 0.000 10.0 6 -VHZ sp2_sp3_7 N5 C16 C15 C18 0.000 10.0 6 -VHZ const_27 N4 C12 C13 C14 180.000 10.0 2 -VHZ const_30 C12 C13 C14 O 180.000 10.0 2 -VHZ sp2_sp2_11 O1 C16 N5 C17 0.000 5.0 2 -VHZ const_37 C10 C9 N3 C14 0.000 10.0 2 -VHZ const_17 C7 C8 C9 C10 0.000 10.0 2 -VHZ const_13 C6 C7 C8 C9 0.000 10.0 2 -VHZ const_35 O C14 N3 C9 180.000 10.0 2 -VHZ sp2_sp3_1 C16 N5 C17 H2 0.000 10.0 6 -VHZ sp3_sp3_1 C16 C15 C18 H5 180.000 10.0 3 -VHZ const_42 CL C N C1 180.000 10.0 2 -VHZ const_60 CL C C4 C5 0.000 10.0 2 -VHZ const_56 N2 C3 C4 C5 0.000 10.0 2 -VHZ other_tor_1 N1 C5 C4 C 90.000 10.0 1 +VHZ const_0 C12 C10 C11 C6 180.000 0.0 1 +VHZ const_1 C11 C10 C12 N4 0.000 0.0 1 +VHZ const_2 C11 C10 C9 C8 0.000 0.0 1 +VHZ const_3 C1 C2 C3 N2 180.000 0.0 1 +VHZ sp2_sp2_1 C4 C3 N2 C6 180.000 5.0 2 +VHZ const_4 N C1 C2 C3 0.000 0.0 1 +VHZ const_5 C2 C1 N C 0.000 0.0 1 +VHZ sp2_sp2_2 C11 C6 N2 C3 180.000 5.0 2 +VHZ const_6 C10 C11 C6 N2 180.000 0.0 1 +VHZ const_7 N2 C6 C7 C8 180.000 0.0 1 +VHZ sp2_sp2_3 C10 C12 N4 C15 180.000 5.0 2 +VHZ sp2_sp3_1 C12 N4 C15 C18 0.000 20.0 6 +VHZ sp2_sp3_2 N5 C16 C15 C18 0.000 20.0 6 +VHZ const_8 N4 C12 C13 C14 180.000 0.0 1 +VHZ const_9 C12 C13 C14 O 180.000 0.0 1 +VHZ sp2_sp2_4 O1 C16 N5 C17 0.000 5.0 2 +VHZ const_10 C10 C9 N3 C14 0.000 0.0 1 +VHZ const_11 C7 C8 C9 C10 0.000 0.0 1 +VHZ const_12 C6 C7 C8 C9 0.000 0.0 1 +VHZ const_13 O C14 N3 C9 180.000 0.0 1 +VHZ sp2_sp3_3 C16 N5 C17 H2 0.000 20.0 6 +VHZ sp3_sp3_1 C16 C15 C18 H5 180.000 10.0 3 +VHZ const_14 CL C N C1 180.000 0.0 1 +VHZ const_15 CL C C4 C5 0.000 0.0 1 +VHZ const_16 N2 C3 C4 C5 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -263,48 +313,78 @@ _chem_comp_plane_atom.dist_esd VHZ plan-1 C10 0.020 VHZ plan-1 C11 0.020 VHZ plan-1 C12 0.020 -VHZ plan-1 C13 0.020 -VHZ plan-1 C14 0.020 -VHZ plan-1 C6 0.020 -VHZ plan-1 C7 0.020 -VHZ plan-1 C8 0.020 -VHZ plan-1 C9 0.020 -VHZ plan-1 H1 0.020 +VHZ plan-1 C6 0.020 +VHZ plan-1 C7 0.020 +VHZ plan-1 C8 0.020 +VHZ plan-1 C9 0.020 VHZ plan-1 H11 0.020 -VHZ plan-1 H15 0.020 VHZ plan-1 H16 0.020 VHZ plan-1 H17 0.020 -VHZ plan-1 N2 0.020 -VHZ plan-1 N3 0.020 -VHZ plan-1 N4 0.020 -VHZ plan-1 O 0.020 -VHZ plan-2 C 0.020 -VHZ plan-2 C1 0.020 -VHZ plan-2 C2 0.020 -VHZ plan-2 C3 0.020 -VHZ plan-2 C4 0.020 -VHZ plan-2 C5 0.020 -VHZ plan-2 CL 0.020 -VHZ plan-2 H8 0.020 -VHZ plan-2 H9 0.020 -VHZ plan-2 N 0.020 -VHZ plan-2 N2 0.020 -VHZ plan-3 C3 0.020 -VHZ plan-3 C6 0.020 -VHZ plan-3 H10 0.020 -VHZ plan-3 N2 0.020 -VHZ plan-4 C12 0.020 -VHZ plan-4 C15 0.020 -VHZ plan-4 H12 0.020 -VHZ plan-4 N4 0.020 +VHZ plan-1 N2 0.020 +VHZ plan-1 N3 0.020 +VHZ plan-2 C10 0.020 +VHZ plan-2 C11 0.020 +VHZ plan-2 C12 0.020 +VHZ plan-2 C13 0.020 +VHZ plan-2 C14 0.020 +VHZ plan-2 C8 0.020 +VHZ plan-2 C9 0.020 +VHZ plan-2 H1 0.020 +VHZ plan-2 H15 0.020 +VHZ plan-2 N3 0.020 +VHZ plan-2 N4 0.020 +VHZ plan-2 O 0.020 +VHZ plan-3 C 0.020 +VHZ plan-3 C1 0.020 +VHZ plan-3 C2 0.020 +VHZ plan-3 C3 0.020 +VHZ plan-3 C4 0.020 +VHZ plan-3 C5 0.020 +VHZ plan-3 CL 0.020 +VHZ plan-3 H8 0.020 +VHZ plan-3 H9 0.020 +VHZ plan-3 N 0.020 +VHZ plan-3 N2 0.020 +VHZ plan-4 C3 0.020 +VHZ plan-4 C6 0.020 +VHZ plan-4 H10 0.020 +VHZ plan-4 N2 0.020 +VHZ plan-5 C12 0.020 VHZ plan-5 C15 0.020 -VHZ plan-5 C16 0.020 -VHZ plan-5 N5 0.020 -VHZ plan-5 O1 0.020 +VHZ plan-5 H12 0.020 +VHZ plan-5 N4 0.020 +VHZ plan-6 C15 0.020 VHZ plan-6 C16 0.020 -VHZ plan-6 C17 0.020 -VHZ plan-6 H14 0.020 -VHZ plan-6 N5 0.020 +VHZ plan-6 N5 0.020 +VHZ plan-6 O1 0.020 +VHZ plan-7 C16 0.020 +VHZ plan-7 C17 0.020 +VHZ plan-7 H14 0.020 +VHZ plan-7 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VHZ ring-1 C10 YES +VHZ ring-1 C6 YES +VHZ ring-1 C11 YES +VHZ ring-1 C9 YES +VHZ ring-1 C8 YES +VHZ ring-1 C7 YES +VHZ ring-2 C10 YES +VHZ ring-2 C13 YES +VHZ ring-2 C14 YES +VHZ ring-2 C12 YES +VHZ ring-2 N3 YES +VHZ ring-2 C9 YES +VHZ ring-3 C YES +VHZ ring-3 C4 YES +VHZ ring-3 C3 YES +VHZ ring-3 C2 YES +VHZ ring-3 C1 YES +VHZ ring-3 N YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -312,19 +392,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -VHZ InChI InChI 1.03 InChI=1S/C19H17ClN6O2/c1-10(19(28)22-2)24-16-8-17(27)26-14-4-3-11(7-12(14)16)25-15-5-6-23-18(20)13(15)9-21/h3-8,10H,1-2H3,(H,22,28)(H,23,25)(H2,24,26,27)/t10-/m1/s1 -VHZ InChIKey InChI 1.03 CWFHDWACYRWCLF-SNVBAGLBSA-N -VHZ SMILES_CANONICAL CACTVS 3.385 CNC(=O)[C@@H](C)NC1=CC(=O)Nc2ccc(Nc3ccnc(Cl)c3C#N)cc12 -VHZ SMILES CACTVS 3.385 CNC(=O)[CH](C)NC1=CC(=O)Nc2ccc(Nc3ccnc(Cl)c3C#N)cc12 -VHZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@H](C(=O)NC)NC1=CC(=O)Nc2c1cc(cc2)Nc3ccnc(c3C#N)Cl -VHZ SMILES "OpenEye OEToolkits" 2.0.7 CC(C(=O)NC)NC1=CC(=O)Nc2c1cc(cc2)Nc3ccnc(c3C#N)Cl +VHZ InChI InChI 1.03 "InChI=1S/C19H17ClN6O2/c1-10(19(28)22-2)24-16-8-17(27)26-14-4-3-11(7-12(14)16)25-15-5-6-23-18(20)13(15)9-21/h3-8,10H,1-2H3,(H,22,28)(H,23,25)(H2,24,26,27)/t10-/m1/s1" +VHZ InChIKey InChI 1.03 CWFHDWACYRWCLF-SNVBAGLBSA-N +VHZ SMILES_CANONICAL CACTVS 3.385 "CNC(=O)[C@@H](C)NC1=CC(=O)Nc2ccc(Nc3ccnc(Cl)c3C#N)cc12" +VHZ SMILES CACTVS 3.385 "CNC(=O)[CH](C)NC1=CC(=O)Nc2ccc(Nc3ccnc(Cl)c3C#N)cc12" +VHZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](C(=O)NC)NC1=CC(=O)Nc2c1cc(cc2)Nc3ccnc(c3C#N)Cl" +VHZ SMILES "OpenEye OEToolkits" 2.0.7 "CC(C(=O)NC)NC1=CC(=O)Nc2c1cc(cc2)Nc3ccnc(c3C#N)Cl" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VHZ acedrg 243 "dictionary generator" -VHZ acedrg_database 11 "data source" -VHZ rdkit 2017.03.2 "Chemoinformatics tool" -VHZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VHZ acedrg 326 "dictionary generator" +VHZ acedrg_database 12 "data source" +VHZ rdkit 2023.03.3 "Chemoinformatics tool" +VHZ servalcat 0.4.120 'optimization tool' diff --git a/v/VJ2.cif b/v/VJ2.cif index dd1368988..43afa5851 100644 --- a/v/VJ2.cif +++ b/v/VJ2.cif @@ -7,136 +7,194 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VJ2 VJ2 2-chloranyl-4-[[1-methyl-2-oxidanylidene-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile NON-POLYMER 52 32 . +VJ2 VJ2 "2-chloranyl-4-[[1-methyl-2-oxidanylidene-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile" NON-POLYMER 52 32 . data_comp_VJ2 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VJ2 C1 C CR6 0 22.284 -10.940 20.499 -VJ2 N1 N NH1 0 24.177 -13.821 19.109 -VJ2 C2 C CR16 0 22.821 -12.263 20.327 -VJ2 N2 N NRD6 0 20.913 -15.086 19.102 -VJ2 C3 C CR6 0 23.658 -12.545 19.267 -VJ2 N3 N NRD6 0 21.859 -14.232 17.092 -VJ2 C4 C CT 0 23.403 -15.041 18.864 -VJ2 N4 N NH1 0 26.071 -11.049 15.284 -VJ2 C5 C CH3 0 23.381 -15.822 20.183 -VJ2 C6 C CH3 0 24.178 -15.903 17.863 -VJ2 C7 C CR6 0 21.974 -14.775 18.324 -VJ2 C8 C CR16 0 19.690 -14.841 18.605 -VJ2 C9 C CR16 0 19.492 -14.295 17.361 -VJ2 C10 C CR16 0 20.618 -14.004 16.632 -VJ2 C11 C CR66 0 24.013 -11.503 18.337 -VJ2 C12 C CR16 0 24.876 -11.748 17.242 -VJ2 C13 C CR6 0 25.203 -10.749 16.354 -VJ2 C14 C CR6 0 26.100 -10.474 14.023 -VJ2 C15 C CR16 0 24.977 -10.468 13.205 -VJ2 C16 C CR16 0 25.048 -9.886 11.963 -VJ2 C17 C CR6 0 27.265 -9.297 12.246 -VJ2 C18 C CR6 0 27.282 -9.871 13.535 -VJ2 C19 C CSP 0 28.497 -9.827 14.310 -VJ2 C20 C CR16 0 24.676 -9.465 16.540 -VJ2 C21 C CR16 0 23.834 -9.190 17.592 -VJ2 C22 C CR66 0 23.482 -10.201 18.515 -VJ2 N6 N NSP 0 29.487 -9.773 14.891 -VJ2 CL CL CL 0 28.672 -8.537 11.568 -VJ2 N5 N NRD6 0 26.161 -9.310 11.482 -VJ2 N N NR6 0 22.624 -9.939 19.596 -VJ2 C C CH3 0 22.063 -8.588 19.796 -VJ2 O O O 0 21.521 -10.687 21.451 -VJ2 H1 H H 0 25.043 -13.889 19.170 -VJ2 H2 H H 0 22.587 -12.941 20.938 -VJ2 H3 H H 0 26.655 -11.678 15.430 -VJ2 H4 H H 0 24.293 -15.994 20.472 -VJ2 H5 H H 0 22.918 -16.668 20.054 -VJ2 H6 H H 0 22.922 -15.300 20.865 -VJ2 H7 H H 0 25.030 -16.167 18.250 -VJ2 H8 H H 0 24.338 -15.392 17.050 -VJ2 H9 H H 0 23.658 -16.697 17.650 -VJ2 H10 H H 0 18.937 -15.054 19.134 -VJ2 H11 H H 0 18.629 -14.129 17.026 -VJ2 H12 H H 0 20.518 -13.626 15.772 -VJ2 H13 H H 0 25.232 -12.608 17.117 -VJ2 H14 H H 0 24.177 -10.860 13.503 -VJ2 H15 H H 0 24.273 -9.893 11.421 -VJ2 H16 H H 0 24.899 -8.775 15.934 -VJ2 H17 H H 0 23.497 -8.320 17.686 -VJ2 H18 H H 0 21.492 -8.561 20.577 -VJ2 H19 H H 0 21.539 -8.339 19.016 -VJ2 H20 H H 0 22.788 -7.953 19.915 +VJ2 C1 C1 C CR6 0 22.159 -10.965 20.352 +VJ2 N1 N1 N NH1 0 24.035 -13.820 18.785 +VJ2 C2 C2 C CR16 0 22.670 -12.274 20.079 +VJ2 N2 N2 N N20 0 21.034 -15.836 19.222 +VJ2 C3 C3 C CR6 0 23.510 -12.520 19.014 +VJ2 N3 N3 N N20 0 21.653 -14.583 17.326 +VJ2 C4 C4 C CT 0 23.452 -15.168 18.922 +VJ2 N4 N4 N NH1 0 26.061 -10.744 15.204 +VJ2 C5 C5 C CH3 0 23.690 -15.665 20.369 +VJ2 C6 C6 C CH3 0 24.193 -16.125 17.960 +VJ2 C7 C7 C CR6 0 21.964 -15.205 18.481 +VJ2 C8 C8 C CR16 0 19.773 -15.832 18.787 +VJ2 C9 C9 C CR16 0 19.395 -15.221 17.626 +VJ2 C10 C10 C CR16 0 20.383 -14.601 16.919 +VJ2 C11 C11 C CR66 0 23.932 -11.414 18.200 +VJ2 C12 C12 C CR16 0 24.803 -11.587 17.101 +VJ2 C13 C13 C CR6 0 25.202 -10.522 16.312 +VJ2 C14 C14 C CR6 0 26.210 -10.096 13.945 +VJ2 C15 C15 C CR16 0 25.134 -9.497 13.286 +VJ2 C16 C16 C CR16 0 25.308 -8.928 12.057 +VJ2 C17 C17 C CR6 0 27.496 -9.555 11.980 +VJ2 C18 C18 C CR6 0 27.420 -10.173 13.227 +VJ2 C19 C19 C CSP 0 28.579 -10.792 13.808 +VJ2 C20 C20 C CR16 0 24.677 -9.261 16.584 +VJ2 C21 C21 C CR16 0 23.831 -9.057 17.636 +VJ2 C22 C22 C CR66 0 23.428 -10.123 18.462 +VJ2 N6 N5 N NSP 0 29.502 -11.284 14.269 +VJ2 CL CL1 CL CL 0 28.979 -9.560 11.086 +VJ2 N5 N6 N N20 0 26.473 -8.955 11.401 +VJ2 N N7 N NH0 0 22.553 -9.919 19.539 +VJ2 C C23 C CH3 0 22.011 -8.580 19.845 +VJ2 O O1 O O 0 21.387 -10.809 21.306 +VJ2 H1 H1 H H 0 24.890 -13.833 18.624 +VJ2 H2 H2 H H 0 22.396 -12.980 20.632 +VJ2 H3 H3 H H 0 26.582 -11.431 15.318 +VJ2 H4 H4 H H 0 23.403 -16.593 20.452 +VJ2 H5 H5 H H 0 23.176 -15.117 20.987 +VJ2 H6 H6 H H 0 24.637 -15.596 20.589 +VJ2 H7 H7 H H 0 25.139 -16.167 18.197 +VJ2 H8 H8 H H 0 24.107 -15.796 17.048 +VJ2 H9 H9 H H 0 23.805 -17.017 18.018 +VJ2 H10 H10 H H 0 19.117 -16.271 19.303 +VJ2 H11 H11 H H 0 18.503 -15.226 17.331 +VJ2 H12 H12 H H 0 20.163 -14.167 16.112 +VJ2 H13 H13 H H 0 25.135 -12.444 16.901 +VJ2 H14 H14 H H 0 24.298 -9.448 13.710 +VJ2 H15 H15 H H 0 24.569 -8.502 11.652 +VJ2 H16 H16 H H 0 24.943 -8.526 16.053 +VJ2 H17 H17 H H 0 23.520 -8.175 17.797 +VJ2 H18 H18 H H 0 21.387 -8.618 20.582 +VJ2 H19 H19 H H 0 21.530 -8.238 19.076 +VJ2 H20 H20 H H 0 22.735 -7.981 20.083 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VJ2 C1 C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]H)(O){1|N<3>,2|C<3>} +VJ2 N1 N(C[6a]C[6a,6a]C[6a])(CC[6a]CC)(H) +VJ2 C2 C[6a](C[6a]C[6a,6a]N)(C[6a]N[6a]O)(H){1|C<4>,2|C<3>} +VJ2 N2 N[6a](C[6a]C[6a]H)(C[6a]N[6a]C){1|C<3>,1|H<1>} +VJ2 C3 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NCH){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +VJ2 N3 N[6a](C[6a]C[6a]H)(C[6a]N[6a]C){1|C<3>,1|H<1>} +VJ2 C4 C(C[6a]N[6a]2)(NC[6a]H)(CH3)2 +VJ2 N4 N(C[6a]C[6a]2)2(H) +VJ2 C5 C(CC[6a]CN)(H)3 +VJ2 C6 C(CC[6a]CN)(H)3 +VJ2 C7 C[6a](N[6a]C[6a])2(CCCN){1|C<3>,2|H<1>} +VJ2 C8 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<4>,1|H<1>,1|N<2>} +VJ2 C9 C[6a](C[6a]N[6a]H)2(H){1|C<3>} +VJ2 C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<4>,1|H<1>,1|N<2>} +VJ2 C11 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|C<4>,1|N<3>,2|C<3>,2|H<1>} +VJ2 C12 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(H){1|H<1>,2|C<3>,2|N<3>} +VJ2 C13 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(NC[6a]H){1|H<1>,2|C<3>} +VJ2 C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[6a]H){1|Cl<1>,1|H<1>,1|N<2>} +VJ2 C15 C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(H){1|C<2>,1|C<3>} +VJ2 C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|Cl<1>,1|C<3>,1|N<3>} +VJ2 C17 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(Cl){1|C<3>,1|H<1>,1|N<3>} +VJ2 C18 C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]N)(CN){1|C<3>,1|H<1>} +VJ2 C19 C(C[6a]C[6a]2)(N) +VJ2 C20 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +VJ2 C21 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|C<4>,1|N<3>,3|C<3>} +VJ2 C22 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]C){1|N<3>,1|O<1>,2|C<3>,2|H<1>} +VJ2 N6 N(CC[6a]) +VJ2 CL Cl(C[6a]C[6a]N[6a]) +VJ2 N5 N[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +VJ2 N N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CH3){2|H<1>,3|C<3>} +VJ2 C C(N[6a]C[6a,6a]C[6a])(H)3 +VJ2 O O(C[6a]C[6a]N[6a]) +VJ2 H1 H(NC[6a]C) +VJ2 H2 H(C[6a]C[6a]2) +VJ2 H3 H(NC[6a]2) +VJ2 H4 H(CCHH) +VJ2 H5 H(CCHH) +VJ2 H6 H(CCHH) +VJ2 H7 H(CCHH) +VJ2 H8 H(CCHH) +VJ2 H9 H(CCHH) +VJ2 H10 H(C[6a]C[6a]N[6a]) +VJ2 H11 H(C[6a]C[6a]2) +VJ2 H12 H(C[6a]C[6a]N[6a]) +VJ2 H13 H(C[6a]C[6a,6a]C[6a]) +VJ2 H14 H(C[6a]C[6a]2) +VJ2 H15 H(C[6a]C[6a]N[6a]) +VJ2 H16 H(C[6a]C[6a]2) +VJ2 H17 H(C[6a]C[6a,6a]C[6a]) +VJ2 H18 H(CN[6a]HH) +VJ2 H19 H(CN[6a]HH) +VJ2 H20 H(CN[6a]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VJ2 C17 CL SINGLE n 1.736 0.0129 1.736 0.0129 -VJ2 C17 N5 DOUBLE y 1.334 0.0126 1.334 0.0126 -VJ2 C16 N5 SINGLE y 1.337 0.0100 1.337 0.0100 -VJ2 C17 C18 SINGLE y 1.400 0.0159 1.400 0.0159 -VJ2 C15 C16 DOUBLE y 1.369 0.0100 1.369 0.0100 -VJ2 C18 C19 SINGLE n 1.440 0.0102 1.440 0.0102 -VJ2 C14 C18 DOUBLE y 1.410 0.0100 1.410 0.0100 -VJ2 C19 N6 TRIPLE n 1.149 0.0200 1.149 0.0200 -VJ2 C14 C15 SINGLE y 1.385 0.0135 1.385 0.0135 -VJ2 N4 C14 SINGLE n 1.381 0.0175 1.381 0.0175 -VJ2 N4 C13 SINGLE n 1.400 0.0200 1.400 0.0200 -VJ2 C13 C20 DOUBLE y 1.395 0.0130 1.395 0.0130 -VJ2 C12 C13 SINGLE y 1.368 0.0156 1.368 0.0156 -VJ2 N3 C10 DOUBLE y 1.339 0.0100 1.339 0.0100 -VJ2 C9 C10 SINGLE y 1.369 0.0100 1.369 0.0100 -VJ2 C20 C21 SINGLE y 1.373 0.0100 1.373 0.0100 -VJ2 N3 C7 SINGLE y 1.345 0.0116 1.345 0.0116 -VJ2 C11 C12 DOUBLE y 1.405 0.0125 1.405 0.0125 -VJ2 C8 C9 DOUBLE y 1.369 0.0100 1.369 0.0100 -VJ2 C4 C6 SINGLE n 1.530 0.0100 1.530 0.0100 -VJ2 C21 C22 DOUBLE y 1.405 0.0100 1.405 0.0100 -VJ2 C11 C22 SINGLE y 1.404 0.0111 1.404 0.0111 -VJ2 C3 C11 SINGLE y 1.429 0.0136 1.429 0.0136 -VJ2 C4 C7 SINGLE n 1.531 0.0169 1.531 0.0169 -VJ2 N2 C7 DOUBLE y 1.345 0.0116 1.345 0.0116 -VJ2 N1 C4 SINGLE n 1.457 0.0148 1.457 0.0148 -VJ2 N1 C3 SINGLE n 1.371 0.0200 1.371 0.0200 -VJ2 C22 N SINGLE y 1.392 0.0100 1.392 0.0100 -VJ2 N2 C8 SINGLE y 1.339 0.0100 1.339 0.0100 -VJ2 C4 C5 SINGLE n 1.530 0.0100 1.530 0.0100 -VJ2 C2 C3 DOUBLE y 1.378 0.0135 1.378 0.0135 -VJ2 N C SINGLE n 1.467 0.0100 1.467 0.0100 -VJ2 C1 N SINGLE y 1.380 0.0100 1.380 0.0100 -VJ2 C1 C2 SINGLE y 1.437 0.0139 1.437 0.0139 -VJ2 C1 O DOUBLE n 1.244 0.0117 1.244 0.0117 -VJ2 N1 H1 SINGLE n 1.016 0.0100 0.870 0.0200 -VJ2 C2 H2 SINGLE n 1.082 0.0130 0.943 0.0168 -VJ2 N4 H3 SINGLE n 1.016 0.0100 0.870 0.0200 -VJ2 C5 H4 SINGLE n 1.089 0.0100 0.973 0.0141 -VJ2 C5 H5 SINGLE n 1.089 0.0100 0.973 0.0141 -VJ2 C5 H6 SINGLE n 1.089 0.0100 0.973 0.0141 -VJ2 C6 H7 SINGLE n 1.089 0.0100 0.973 0.0141 -VJ2 C6 H8 SINGLE n 1.089 0.0100 0.973 0.0141 -VJ2 C6 H9 SINGLE n 1.089 0.0100 0.973 0.0141 -VJ2 C8 H10 SINGLE n 1.082 0.0130 0.945 0.0145 -VJ2 C9 H11 SINGLE n 1.082 0.0130 0.940 0.0131 -VJ2 C10 H12 SINGLE n 1.082 0.0130 0.945 0.0145 -VJ2 C12 H13 SINGLE n 1.082 0.0130 0.940 0.0175 -VJ2 C15 H14 SINGLE n 1.082 0.0130 0.940 0.0164 -VJ2 C16 H15 SINGLE n 1.082 0.0130 0.946 0.0103 -VJ2 C20 H16 SINGLE n 1.082 0.0130 0.945 0.0117 -VJ2 C21 H17 SINGLE n 1.082 0.0130 0.939 0.0151 -VJ2 C H18 SINGLE n 1.089 0.0100 0.971 0.0182 -VJ2 C H19 SINGLE n 1.089 0.0100 0.971 0.0182 -VJ2 C H20 SINGLE n 1.089 0.0100 0.971 0.0182 +VJ2 C17 CL SINGLE n 1.732 0.0108 1.732 0.0108 +VJ2 C17 N5 DOUBLE y 1.320 0.0100 1.320 0.0100 +VJ2 C16 N5 SINGLE y 1.338 0.0100 1.338 0.0100 +VJ2 C17 C18 SINGLE y 1.394 0.0122 1.394 0.0122 +VJ2 C15 C16 DOUBLE y 1.366 0.0100 1.366 0.0100 +VJ2 C18 C19 SINGLE n 1.436 0.0100 1.436 0.0100 +VJ2 C14 C18 DOUBLE y 1.406 0.0100 1.406 0.0100 +VJ2 C19 N6 TRIPLE n 1.143 0.0104 1.143 0.0104 +VJ2 C14 C15 SINGLE y 1.392 0.0135 1.392 0.0135 +VJ2 N4 C14 SINGLE n 1.392 0.0200 1.392 0.0200 +VJ2 N4 C13 SINGLE n 1.403 0.0148 1.403 0.0148 +VJ2 C13 C20 DOUBLE y 1.393 0.0123 1.393 0.0123 +VJ2 C12 C13 SINGLE y 1.383 0.0100 1.383 0.0100 +VJ2 N3 C10 DOUBLE y 1.334 0.0100 1.334 0.0100 +VJ2 C9 C10 SINGLE y 1.365 0.0100 1.365 0.0100 +VJ2 C20 C21 SINGLE y 1.367 0.0100 1.367 0.0100 +VJ2 N3 C7 SINGLE y 1.337 0.0178 1.337 0.0178 +VJ2 C11 C12 DOUBLE y 1.406 0.0114 1.406 0.0114 +VJ2 C8 C9 DOUBLE y 1.365 0.0100 1.365 0.0100 +VJ2 C4 C6 SINGLE n 1.539 0.0100 1.539 0.0100 +VJ2 C21 C22 DOUBLE y 1.403 0.0100 1.403 0.0100 +VJ2 C11 C22 SINGLE y 1.405 0.0100 1.405 0.0100 +VJ2 C3 C11 SINGLE y 1.428 0.0100 1.428 0.0100 +VJ2 C4 C7 SINGLE n 1.529 0.0173 1.529 0.0173 +VJ2 N2 C7 DOUBLE y 1.337 0.0178 1.337 0.0178 +VJ2 N1 C4 SINGLE n 1.465 0.0100 1.465 0.0100 +VJ2 N1 C3 SINGLE n 1.375 0.0200 1.375 0.0200 +VJ2 C22 N SINGLE y 1.393 0.0100 1.393 0.0100 +VJ2 N2 C8 SINGLE y 1.334 0.0100 1.334 0.0100 +VJ2 C4 C5 SINGLE n 1.539 0.0100 1.539 0.0100 +VJ2 C2 C3 DOUBLE y 1.375 0.0100 1.375 0.0100 +VJ2 N C SINGLE n 1.468 0.0100 1.468 0.0100 +VJ2 C1 N SINGLE y 1.380 0.0102 1.380 0.0102 +VJ2 C1 C2 SINGLE y 1.434 0.0100 1.434 0.0100 +VJ2 C1 O DOUBLE n 1.237 0.0120 1.237 0.0120 +VJ2 N1 H1 SINGLE n 1.013 0.0120 0.870 0.0200 +VJ2 C2 H2 SINGLE n 1.085 0.0150 0.943 0.0186 +VJ2 N4 H3 SINGLE n 1.013 0.0120 0.870 0.0200 +VJ2 C5 H4 SINGLE n 1.092 0.0100 0.974 0.0130 +VJ2 C5 H5 SINGLE n 1.092 0.0100 0.974 0.0130 +VJ2 C5 H6 SINGLE n 1.092 0.0100 0.974 0.0130 +VJ2 C6 H7 SINGLE n 1.092 0.0100 0.974 0.0130 +VJ2 C6 H8 SINGLE n 1.092 0.0100 0.974 0.0130 +VJ2 C6 H9 SINGLE n 1.092 0.0100 0.974 0.0130 +VJ2 C8 H10 SINGLE n 1.085 0.0150 0.943 0.0143 +VJ2 C9 H11 SINGLE n 1.085 0.0150 0.940 0.0153 +VJ2 C10 H12 SINGLE n 1.085 0.0150 0.943 0.0143 +VJ2 C12 H13 SINGLE n 1.085 0.0150 0.943 0.0160 +VJ2 C15 H14 SINGLE n 1.085 0.0150 0.939 0.0137 +VJ2 C16 H15 SINGLE n 1.085 0.0150 0.944 0.0118 +VJ2 C20 H16 SINGLE n 1.085 0.0150 0.945 0.0107 +VJ2 C21 H17 SINGLE n 1.085 0.0150 0.950 0.0100 +VJ2 C H18 SINGLE n 1.092 0.0100 0.969 0.0163 +VJ2 C H19 SINGLE n 1.092 0.0100 0.969 0.0163 +VJ2 C H20 SINGLE n 1.092 0.0100 0.969 0.0163 loop_ _chem_comp_angle.comp_id @@ -145,97 +203,97 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VJ2 N C1 C2 119.903 2.98 -VJ2 N C1 O 118.232 1.50 -VJ2 C2 C1 O 121.865 1.50 -VJ2 C4 N1 C3 122.013 2.30 -VJ2 C4 N1 H1 119.364 2.23 -VJ2 C3 N1 H1 118.623 3.00 -VJ2 C3 C2 C1 120.202 1.50 -VJ2 C3 C2 H2 120.229 1.50 -VJ2 C1 C2 H2 119.568 1.50 -VJ2 C7 N2 C8 117.038 1.65 -VJ2 C11 C3 N1 119.495 1.59 -VJ2 C11 C3 C2 119.824 1.61 -VJ2 N1 C3 C2 120.680 1.50 -VJ2 C10 N3 C7 117.038 1.65 -VJ2 C6 C4 C7 111.525 1.84 -VJ2 C6 C4 N1 111.308 2.28 -VJ2 C6 C4 C5 108.273 1.50 -VJ2 C7 C4 N1 112.551 2.18 -VJ2 C7 C4 C5 111.525 1.84 -VJ2 N1 C4 C5 111.308 2.28 -VJ2 C14 N4 C13 126.630 2.45 -VJ2 C14 N4 H3 116.643 2.14 -VJ2 C13 N4 H3 116.726 2.39 -VJ2 C4 C5 H4 109.470 1.50 -VJ2 C4 C5 H5 109.470 1.50 -VJ2 C4 C5 H6 109.470 1.50 -VJ2 H4 C5 H5 109.500 1.50 -VJ2 H4 C5 H6 109.500 1.50 -VJ2 H5 C5 H6 109.500 1.50 -VJ2 C4 C6 H7 109.470 1.50 -VJ2 C4 C6 H8 109.470 1.50 -VJ2 C4 C6 H9 109.470 1.50 -VJ2 H7 C6 H8 109.500 1.50 -VJ2 H7 C6 H9 109.500 1.50 -VJ2 H8 C6 H9 109.500 1.50 -VJ2 N3 C7 C4 117.828 1.52 -VJ2 N3 C7 N2 124.345 1.50 -VJ2 C4 C7 N2 117.828 1.52 -VJ2 C9 C8 N2 122.524 1.50 -VJ2 C9 C8 H10 118.868 1.50 -VJ2 N2 C8 H10 118.608 1.50 -VJ2 C10 C9 C8 116.530 1.50 -VJ2 C10 C9 H11 121.735 1.50 -VJ2 C8 C9 H11 121.735 1.50 -VJ2 N3 C10 C9 122.524 1.50 -VJ2 N3 C10 H12 118.608 1.50 -VJ2 C9 C10 H12 118.868 1.50 -VJ2 C12 C11 C22 119.124 1.50 -VJ2 C12 C11 C3 122.004 1.55 -VJ2 C22 C11 C3 118.872 1.50 -VJ2 C13 C12 C11 120.442 1.50 -VJ2 C13 C12 H13 120.032 1.50 -VJ2 C11 C12 H13 119.525 1.50 -VJ2 N4 C13 C20 120.337 2.70 -VJ2 N4 C13 C12 120.190 2.92 -VJ2 C20 C13 C12 119.473 2.03 -VJ2 C18 C14 C15 119.102 1.58 -VJ2 C18 C14 N4 118.850 2.76 -VJ2 C15 C14 N4 122.049 2.70 -VJ2 C16 C15 C14 119.576 1.50 -VJ2 C16 C15 H14 120.428 1.50 -VJ2 C14 C15 H14 119.995 1.50 -VJ2 N5 C16 C15 122.605 1.50 -VJ2 N5 C16 H15 118.846 1.50 -VJ2 C15 C16 H15 118.549 1.50 -VJ2 CL C17 N5 116.999 1.50 -VJ2 CL C17 C18 121.422 1.50 -VJ2 N5 C17 C18 121.579 1.50 -VJ2 C17 C18 C19 118.710 3.00 -VJ2 C17 C18 C14 119.907 1.75 -VJ2 C19 C18 C14 121.383 2.08 -VJ2 C18 C19 N6 177.968 1.50 -VJ2 C13 C20 C21 120.706 1.50 -VJ2 C13 C20 H16 119.607 1.50 -VJ2 C21 C20 H16 119.686 1.50 -VJ2 C20 C21 C22 120.059 1.50 -VJ2 C20 C21 H17 119.781 1.50 -VJ2 C22 C21 H17 120.160 1.50 -VJ2 C21 C22 C11 120.195 1.50 -VJ2 C21 C22 N 120.329 1.50 -VJ2 C11 C22 N 119.477 1.50 -VJ2 C17 N5 C16 117.231 1.50 -VJ2 C22 N C 120.365 1.50 -VJ2 C22 N C1 121.722 1.50 -VJ2 C N C1 117.913 1.50 -VJ2 N C H18 109.345 1.50 -VJ2 N C H19 109.345 1.50 -VJ2 N C H20 109.345 1.50 -VJ2 H18 C H19 109.454 1.88 -VJ2 H18 C H20 109.454 1.88 -VJ2 H19 C H20 109.454 1.88 +VJ2 N C1 C2 117.641 1.50 +VJ2 N C1 O 120.184 2.18 +VJ2 C2 C1 O 122.175 2.76 +VJ2 C4 N1 C3 123.678 3.00 +VJ2 C4 N1 H1 117.570 3.00 +VJ2 C3 N1 H1 118.752 3.00 +VJ2 C3 C2 C1 120.674 1.50 +VJ2 C3 C2 H2 120.057 1.50 +VJ2 C1 C2 H2 119.269 1.54 +VJ2 C7 N2 C8 116.791 2.40 +VJ2 C11 C3 N1 118.952 3.00 +VJ2 C11 C3 C2 120.406 2.36 +VJ2 N1 C3 C2 120.642 1.65 +VJ2 C10 N3 C7 116.791 2.40 +VJ2 C6 C4 C7 109.251 3.00 +VJ2 C6 C4 N1 108.838 3.00 +VJ2 C6 C4 C5 108.230 1.50 +VJ2 C7 C4 N1 112.368 3.00 +VJ2 C7 C4 C5 109.251 3.00 +VJ2 N1 C4 C5 108.838 3.00 +VJ2 C14 N4 C13 126.524 3.00 +VJ2 C14 N4 H3 116.754 3.00 +VJ2 C13 N4 H3 116.722 3.00 +VJ2 C4 C5 H4 109.471 1.50 +VJ2 C4 C5 H5 109.471 1.50 +VJ2 C4 C5 H6 109.471 1.50 +VJ2 H4 C5 H5 109.483 1.50 +VJ2 H4 C5 H6 109.483 1.50 +VJ2 H5 C5 H6 109.483 1.50 +VJ2 C4 C6 H7 109.471 1.50 +VJ2 C4 C6 H8 109.471 1.50 +VJ2 C4 C6 H9 109.471 1.50 +VJ2 H7 C6 H8 109.483 1.50 +VJ2 H7 C6 H9 109.483 1.50 +VJ2 H8 C6 H9 109.483 1.50 +VJ2 N3 C7 C4 117.705 3.00 +VJ2 N3 C7 N2 124.591 3.00 +VJ2 C4 C7 N2 117.705 3.00 +VJ2 C9 C8 N2 122.634 1.50 +VJ2 C9 C8 H10 118.875 1.60 +VJ2 N2 C8 H10 118.490 1.50 +VJ2 C10 C9 C8 116.558 1.50 +VJ2 C10 C9 H11 121.721 1.50 +VJ2 C8 C9 H11 121.721 1.50 +VJ2 N3 C10 C9 122.634 1.50 +VJ2 N3 C10 H12 118.490 1.50 +VJ2 C9 C10 H12 118.875 1.60 +VJ2 C12 C11 C22 119.210 1.50 +VJ2 C12 C11 C3 121.634 2.12 +VJ2 C22 C11 C3 119.156 1.50 +VJ2 C13 C12 C11 120.385 1.50 +VJ2 C13 C12 H13 119.891 1.50 +VJ2 C11 C12 H13 119.724 1.50 +VJ2 N4 C13 C20 119.128 3.00 +VJ2 N4 C13 C12 121.931 2.02 +VJ2 C20 C13 C12 118.941 1.50 +VJ2 C18 C14 C15 118.431 2.44 +VJ2 C18 C14 N4 120.298 1.50 +VJ2 C15 C14 N4 121.272 3.00 +VJ2 C16 C15 C14 119.573 1.51 +VJ2 C16 C15 H14 120.480 1.50 +VJ2 C14 C15 H14 119.947 1.50 +VJ2 N5 C16 C15 122.369 1.50 +VJ2 N5 C16 H15 118.968 1.50 +VJ2 C15 C16 H15 118.663 1.50 +VJ2 CL C17 N5 116.344 1.50 +VJ2 CL C17 C18 120.708 1.50 +VJ2 N5 C17 C18 122.947 1.50 +VJ2 C17 C18 C19 121.864 1.50 +VJ2 C17 C18 C14 119.434 2.77 +VJ2 C19 C18 C14 118.702 3.00 +VJ2 C18 C19 N6 180.000 3.00 +VJ2 C13 C20 C21 120.621 1.50 +VJ2 C13 C20 H16 119.410 1.50 +VJ2 C21 C20 H16 119.969 1.50 +VJ2 C20 C21 C22 120.618 1.50 +VJ2 C20 C21 H17 119.532 1.50 +VJ2 C22 C21 H17 119.850 1.50 +VJ2 C21 C22 C11 120.224 1.50 +VJ2 C21 C22 N 119.890 1.50 +VJ2 C11 C22 N 119.886 1.50 +VJ2 C17 N5 C16 117.246 1.52 +VJ2 C22 N C 120.056 1.50 +VJ2 C22 N C1 122.236 1.50 +VJ2 C N C1 117.708 1.50 +VJ2 N C H18 109.365 1.50 +VJ2 N C H19 109.365 1.50 +VJ2 N C H20 109.365 1.50 +VJ2 H18 C H19 109.451 3.00 +VJ2 H18 C H20 109.451 3.00 +VJ2 H19 C H20 109.451 3.00 loop_ _chem_comp_tor.comp_id @@ -247,38 +305,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VJ2 const_79 O C1 C2 C3 180.000 10.0 2 -VJ2 const_38 O C1 N C 0.000 10.0 2 -VJ2 const_11 N2 C8 C9 C10 0.000 10.0 2 -VJ2 const_sp2_sp2_7 N3 C10 C9 C8 0.000 5.0 2 -VJ2 const_15 C22 C11 C12 C13 0.000 10.0 2 -VJ2 const_43 C12 C11 C22 C21 0.000 10.0 2 -VJ2 const_20 C11 C12 C13 N4 180.000 10.0 2 -VJ2 const_25 N4 C13 C20 C21 180.000 10.0 2 -VJ2 const_73 N4 C14 C15 C16 180.000 10.0 2 -VJ2 const_58 N4 C14 C18 C19 0.000 10.0 2 -VJ2 const_67 C14 C15 C16 N5 0.000 10.0 2 -VJ2 const_65 C15 C16 N5 C17 0.000 10.0 2 -VJ2 sp2_sp2_9 C11 C3 N1 C4 180.000 5.0 2 -VJ2 sp2_sp3_7 C3 N1 C4 C6 0.000 10.0 6 -VJ2 const_62 CL C17 C18 C19 0.000 10.0 2 -VJ2 const_64 CL C17 N5 C16 180.000 10.0 2 -VJ2 other_tor_1 N6 C19 C18 C17 90.000 10.0 1 -VJ2 const_27 C13 C20 C21 C22 0.000 10.0 2 -VJ2 const_31 C20 C21 C22 C11 0.000 10.0 2 -VJ2 const_42 C21 C22 N C 0.000 10.0 2 -VJ2 sp2_sp3_13 C22 N C H18 150.000 10.0 6 -VJ2 const_52 C1 C2 C3 N1 180.000 10.0 2 -VJ2 const_sp2_sp2_2 C4 C7 N2 C8 180.000 5.0 2 -VJ2 const_75 C9 C8 N2 C7 0.000 10.0 2 -VJ2 const_50 C12 C11 C3 N1 0.000 10.0 2 -VJ2 const_sp2_sp2_4 C4 C7 N3 C10 180.000 5.0 2 -VJ2 const_sp2_sp2_5 C9 C10 N3 C7 0.000 5.0 2 -VJ2 sp2_sp3_2 N3 C7 C4 C6 -90.000 10.0 6 -VJ2 sp3_sp3_16 C6 C4 C5 H4 -60.000 10.0 3 -VJ2 sp3_sp3_4 N1 C4 C6 H7 60.000 10.0 3 -VJ2 sp2_sp2_5 C20 C13 N4 C14 180.000 5.0 2 -VJ2 sp2_sp2_1 C18 C14 N4 C13 180.000 5.0 2 +VJ2 const_0 O C1 C2 C3 180.000 0.0 1 +VJ2 const_1 O C1 N C 0.000 0.0 1 +VJ2 const_2 N2 C8 C9 C10 0.000 0.0 1 +VJ2 const_3 N3 C10 C9 C8 0.000 0.0 1 +VJ2 const_4 C22 C11 C12 C13 0.000 0.0 1 +VJ2 const_5 C12 C11 C22 C21 0.000 0.0 1 +VJ2 const_6 C11 C12 C13 N4 180.000 0.0 1 +VJ2 const_7 N4 C13 C20 C21 180.000 0.0 1 +VJ2 const_8 N4 C14 C15 C16 180.000 0.0 1 +VJ2 const_9 N4 C14 C18 C19 0.000 0.0 1 +VJ2 const_10 C14 C15 C16 N5 0.000 0.0 1 +VJ2 const_11 C15 C16 N5 C17 0.000 0.0 1 +VJ2 sp2_sp2_1 C11 C3 N1 C4 180.000 5.0 2 +VJ2 sp2_sp3_1 C3 N1 C4 C6 0.000 20.0 6 +VJ2 const_12 CL C17 C18 C19 0.000 0.0 1 +VJ2 const_13 CL C17 N5 C16 180.000 0.0 1 +VJ2 const_14 C13 C20 C21 C22 0.000 0.0 1 +VJ2 const_15 C20 C21 C22 C11 0.000 0.0 1 +VJ2 const_16 C21 C22 N C 0.000 0.0 1 +VJ2 sp2_sp3_2 C22 N C H18 150.000 20.0 6 +VJ2 const_17 C1 C2 C3 N1 180.000 0.0 1 +VJ2 const_18 C4 C7 N2 C8 180.000 0.0 1 +VJ2 const_19 C9 C8 N2 C7 0.000 0.0 1 +VJ2 const_20 C12 C11 C3 N1 0.000 0.0 1 +VJ2 const_21 C4 C7 N3 C10 180.000 0.0 1 +VJ2 const_22 C9 C10 N3 C7 0.000 0.0 1 +VJ2 sp2_sp3_3 N3 C7 C4 C6 -90.000 20.0 6 +VJ2 sp3_sp3_1 C6 C4 C5 H4 -60.000 10.0 3 +VJ2 sp3_sp3_2 N1 C4 C6 H7 60.000 10.0 3 +VJ2 sp2_sp2_2 C20 C13 N4 C14 180.000 5.0 2 +VJ2 sp2_sp2_3 C18 C14 N4 C13 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -295,53 +352,89 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -VJ2 plan-1 C 0.020 -VJ2 plan-1 C1 0.020 +VJ2 plan-1 C 0.020 +VJ2 plan-1 C1 0.020 VJ2 plan-1 C11 0.020 VJ2 plan-1 C12 0.020 -VJ2 plan-1 C13 0.020 -VJ2 plan-1 C2 0.020 -VJ2 plan-1 C20 0.020 +VJ2 plan-1 C2 0.020 VJ2 plan-1 C21 0.020 VJ2 plan-1 C22 0.020 -VJ2 plan-1 C3 0.020 -VJ2 plan-1 H13 0.020 -VJ2 plan-1 H16 0.020 -VJ2 plan-1 H17 0.020 -VJ2 plan-1 H2 0.020 -VJ2 plan-1 N 0.020 -VJ2 plan-1 N1 0.020 -VJ2 plan-1 N4 0.020 -VJ2 plan-1 O 0.020 +VJ2 plan-1 C3 0.020 +VJ2 plan-1 H2 0.020 +VJ2 plan-1 N 0.020 +VJ2 plan-1 N1 0.020 +VJ2 plan-1 O 0.020 VJ2 plan-2 C10 0.020 -VJ2 plan-2 C4 0.020 -VJ2 plan-2 C7 0.020 -VJ2 plan-2 C8 0.020 -VJ2 plan-2 C9 0.020 +VJ2 plan-2 C4 0.020 +VJ2 plan-2 C7 0.020 +VJ2 plan-2 C8 0.020 +VJ2 plan-2 C9 0.020 VJ2 plan-2 H10 0.020 VJ2 plan-2 H11 0.020 VJ2 plan-2 H12 0.020 -VJ2 plan-2 N2 0.020 -VJ2 plan-2 N3 0.020 -VJ2 plan-3 C14 0.020 -VJ2 plan-3 C15 0.020 -VJ2 plan-3 C16 0.020 -VJ2 plan-3 C17 0.020 -VJ2 plan-3 C18 0.020 -VJ2 plan-3 C19 0.020 -VJ2 plan-3 CL 0.020 -VJ2 plan-3 H14 0.020 -VJ2 plan-3 H15 0.020 -VJ2 plan-3 N4 0.020 -VJ2 plan-3 N5 0.020 -VJ2 plan-4 C3 0.020 -VJ2 plan-4 C4 0.020 -VJ2 plan-4 H1 0.020 -VJ2 plan-4 N1 0.020 -VJ2 plan-5 C13 0.020 -VJ2 plan-5 C14 0.020 -VJ2 plan-5 H3 0.020 -VJ2 plan-5 N4 0.020 +VJ2 plan-2 N2 0.020 +VJ2 plan-2 N3 0.020 +VJ2 plan-3 C11 0.020 +VJ2 plan-3 C12 0.020 +VJ2 plan-3 C13 0.020 +VJ2 plan-3 C20 0.020 +VJ2 plan-3 C21 0.020 +VJ2 plan-3 C22 0.020 +VJ2 plan-3 C3 0.020 +VJ2 plan-3 H13 0.020 +VJ2 plan-3 H16 0.020 +VJ2 plan-3 H17 0.020 +VJ2 plan-3 N 0.020 +VJ2 plan-3 N4 0.020 +VJ2 plan-4 C14 0.020 +VJ2 plan-4 C15 0.020 +VJ2 plan-4 C16 0.020 +VJ2 plan-4 C17 0.020 +VJ2 plan-4 C18 0.020 +VJ2 plan-4 C19 0.020 +VJ2 plan-4 CL 0.020 +VJ2 plan-4 H14 0.020 +VJ2 plan-4 H15 0.020 +VJ2 plan-4 N4 0.020 +VJ2 plan-4 N5 0.020 +VJ2 plan-5 C3 0.020 +VJ2 plan-5 C4 0.020 +VJ2 plan-5 H1 0.020 +VJ2 plan-5 N1 0.020 +VJ2 plan-6 C13 0.020 +VJ2 plan-6 C14 0.020 +VJ2 plan-6 H3 0.020 +VJ2 plan-6 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VJ2 ring-1 C1 YES +VJ2 ring-1 C2 YES +VJ2 ring-1 C3 YES +VJ2 ring-1 C11 YES +VJ2 ring-1 C22 YES +VJ2 ring-1 N YES +VJ2 ring-2 N2 YES +VJ2 ring-2 N3 YES +VJ2 ring-2 C7 YES +VJ2 ring-2 C8 YES +VJ2 ring-2 C9 YES +VJ2 ring-2 C10 YES +VJ2 ring-3 C11 YES +VJ2 ring-3 C12 YES +VJ2 ring-3 C13 YES +VJ2 ring-3 C20 YES +VJ2 ring-3 C21 YES +VJ2 ring-3 C22 YES +VJ2 ring-4 C14 YES +VJ2 ring-4 C15 YES +VJ2 ring-4 C16 YES +VJ2 ring-4 C17 YES +VJ2 ring-4 C18 YES +VJ2 ring-4 N5 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -349,19 +442,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -VJ2 InChI InChI 1.03 InChI=1S/C23H20ClN7O/c1-23(2,22-27-8-4-9-28-22)30-18-12-20(32)31(3)19-6-5-14(11-15(18)19)29-17-7-10-26-21(24)16(17)13-25/h4-12,30H,1-3H3,(H,26,29) -VJ2 InChIKey InChI 1.03 HVBNNNFJPKGPQA-UHFFFAOYSA-N -VJ2 SMILES_CANONICAL CACTVS 3.385 CN1C(=O)C=C(NC(C)(C)c2ncccn2)c3cc(Nc4ccnc(Cl)c4C#N)ccc13 -VJ2 SMILES CACTVS 3.385 CN1C(=O)C=C(NC(C)(C)c2ncccn2)c3cc(Nc4ccnc(Cl)c4C#N)ccc13 -VJ2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC(C)(c1ncccn1)NC2=CC(=O)N(c3c2cc(cc3)Nc4ccnc(c4C#N)Cl)C -VJ2 SMILES "OpenEye OEToolkits" 2.0.7 CC(C)(c1ncccn1)NC2=CC(=O)N(c3c2cc(cc3)Nc4ccnc(c4C#N)Cl)C +VJ2 InChI InChI 1.03 "InChI=1S/C23H20ClN7O/c1-23(2,22-27-8-4-9-28-22)30-18-12-20(32)31(3)19-6-5-14(11-15(18)19)29-17-7-10-26-21(24)16(17)13-25/h4-12,30H,1-3H3,(H,26,29)" +VJ2 InChIKey InChI 1.03 HVBNNNFJPKGPQA-UHFFFAOYSA-N +VJ2 SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)C=C(NC(C)(C)c2ncccn2)c3cc(Nc4ccnc(Cl)c4C#N)ccc13" +VJ2 SMILES CACTVS 3.385 "CN1C(=O)C=C(NC(C)(C)c2ncccn2)c3cc(Nc4ccnc(Cl)c4C#N)ccc13" +VJ2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(c1ncccn1)NC2=CC(=O)N(c3c2cc(cc3)Nc4ccnc(c4C#N)Cl)C" +VJ2 SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(c1ncccn1)NC2=CC(=O)N(c3c2cc(cc3)Nc4ccnc(c4C#N)Cl)C" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VJ2 acedrg 243 "dictionary generator" -VJ2 acedrg_database 11 "data source" -VJ2 rdkit 2017.03.2 "Chemoinformatics tool" -VJ2 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VJ2 acedrg 326 "dictionary generator" +VJ2 acedrg_database 12 "data source" +VJ2 rdkit 2023.03.3 "Chemoinformatics tool" +VJ2 servalcat 0.4.120 'optimization tool' diff --git a/v/VJ5.cif b/v/VJ5.cif index 0d79aac58..ee0f6bbd1 100644 --- a/v/VJ5.cif +++ b/v/VJ5.cif @@ -7,130 +7,185 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VJ5 VJ5 2-chloranyl-4-[[1-methyl-2-oxidanylidene-4-[[(1R)-1-pyrimidin-2-ylethyl]amino]quinolin-6-yl]amino]pyridine-3-carbonitrile NON-POLYMER 49 31 . +VJ5 VJ5 "2-chloranyl-4-[[1-methyl-2-oxidanylidene-4-[[(1R)-1-pyrimidin-2-ylethyl]amino]quinolin-6-yl]amino]pyridine-3-carbonitrile" NON-POLYMER 49 31 . data_comp_VJ5 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VJ5 C1 C CH1 0 22.797 -14.754 18.167 -VJ5 C2 C CR6 0 22.707 -12.237 18.185 -VJ5 C3 C CR16 0 21.895 -12.021 19.278 -VJ5 C4 C CR6 0 21.937 -10.769 19.982 -VJ5 C5 C CH3 0 22.824 -8.490 20.287 -VJ5 C6 C CR66 0 23.634 -9.965 18.436 -VJ5 C10 C CR6 0 26.542 -9.678 14.135 -VJ5 C12 C CR16 0 26.086 -7.917 12.588 -VJ5 C14 C CR6 0 27.905 -9.576 13.772 -VJ5 C18 C CR6 0 21.509 -15.563 18.106 -VJ5 N4 N NSP 0 29.709 -11.143 14.772 -VJ5 C15 C CSP 0 28.922 -10.416 14.354 -VJ5 C13 C CR6 0 28.277 -8.618 12.806 -VJ5 CL CL CL 0 29.928 -8.426 12.301 -VJ5 N3 N NRD6 0 27.375 -7.807 12.231 -VJ5 C11 C CR16 0 25.637 -8.822 13.519 -VJ5 N2 N NH1 0 26.122 -10.602 15.082 -VJ5 C9 C CR6 0 25.298 -10.374 16.202 -VJ5 C8 C CR16 0 25.325 -9.161 16.899 -VJ5 C7 C CR16 0 24.515 -8.953 17.991 -VJ5 C16 C CR16 0 24.449 -11.374 16.618 -VJ5 C17 C CR66 0 23.600 -11.198 17.737 -VJ5 N1 N NR6 0 22.800 -9.768 19.550 -VJ5 O O O 0 21.205 -10.575 20.972 -VJ5 N N NH1 0 22.650 -13.448 17.522 -VJ5 C C CH3 0 23.957 -15.491 17.504 -VJ5 N6 N NRD6 0 21.024 -15.887 16.890 -VJ5 C21 C CR16 0 19.886 -16.599 16.855 -VJ5 C20 C CR16 0 19.222 -16.990 17.991 -VJ5 C19 C CR16 0 19.781 -16.618 19.189 -VJ5 N5 N NRD6 0 20.917 -15.907 19.269 -VJ5 H1 H H 0 23.050 -14.607 19.120 -VJ5 H2 H H 0 21.309 -12.699 19.574 -VJ5 H3 H H 0 22.199 -8.504 21.026 -VJ5 H4 H H 0 22.583 -7.767 19.686 -VJ5 H5 H H 0 23.718 -8.336 20.635 -VJ5 H6 H H 0 25.454 -7.344 12.180 -VJ5 H7 H H 0 24.724 -8.865 13.740 -VJ5 H8 H H 0 26.385 -11.424 14.962 -VJ5 H9 H H 0 25.908 -8.472 16.617 -VJ5 H10 H H 0 24.558 -8.128 18.434 -VJ5 H11 H H 0 24.434 -12.187 16.149 -VJ5 H12 H H 0 22.496 -13.432 16.666 -VJ5 H13 H H 0 24.781 -14.994 17.646 -VJ5 H14 H H 0 23.788 -15.572 16.549 -VJ5 H15 H H 0 24.043 -16.379 17.894 -VJ5 H16 H H 0 19.528 -16.838 16.013 -VJ5 H17 H H 0 18.426 -17.488 17.951 -VJ5 H18 H H 0 19.350 -16.872 19.991 +VJ5 C1 C1 C CH1 0 -3.697 -0.644 -0.107 +VJ5 C2 C2 C CR6 0 -1.240 -1.632 -0.517 +VJ5 C3 C3 C CR16 0 -1.630 -2.940 -0.720 +VJ5 C4 C4 C CR6 0 -0.697 -3.970 -1.058 +VJ5 C5 C5 C CH3 0 1.578 -4.721 -1.527 +VJ5 C6 C6 C CR66 0 1.080 -2.322 -0.975 +VJ5 C10 C7 C CR6 0 3.723 2.223 -0.061 +VJ5 C12 C8 C CR16 0 5.855 2.201 1.035 +VJ5 C14 C9 C CR6 0 4.010 3.555 -0.423 +VJ5 C18 C10 C CR6 0 -4.298 0.313 0.918 +VJ5 N4 N1 N NSP 0 2.350 4.912 -1.858 +VJ5 C15 C11 C CSP 0 3.085 4.310 -1.221 +VJ5 C13 C12 C CR6 0 5.246 4.094 -0.071 +VJ5 CL CL1 CL CL 0 5.671 5.703 -0.551 +VJ5 N3 N2 N N20 0 6.145 3.447 0.645 +VJ5 C11 C13 C CR16 0 4.675 1.582 0.735 +VJ5 N2 N3 N NH1 0 2.457 1.641 -0.369 +VJ5 C9 C14 C CR6 0 1.998 0.311 -0.583 +VJ5 C8 C15 C CR16 0 2.882 -0.717 -0.898 +VJ5 C7 C16 C CR16 0 2.443 -1.992 -1.100 +VJ5 C16 C17 C CR16 0 0.653 0.005 -0.449 +VJ5 C17 C18 C CR66 0 0.158 -1.308 -0.640 +VJ5 N1 N4 N NH0 0 0.638 -3.637 -1.179 +VJ5 O O1 O O 0 -1.112 -5.123 -1.232 +VJ5 N N5 N NH1 0 -2.223 -0.648 -0.171 +VJ5 C C19 C CH3 0 -4.222 -0.336 -1.504 +VJ5 N6 N6 N N20 0 -5.379 -0.111 1.586 +VJ5 C21 C20 C CR16 0 -5.906 0.725 2.481 +VJ5 C20 C21 C CR16 0 -5.389 1.964 2.725 +VJ5 C19 C22 C CR16 0 -4.287 2.318 2.001 +VJ5 N5 N7 N N20 0 -3.729 1.512 1.096 +VJ5 H1 H1 H H 0 -3.995 -1.564 0.114 +VJ5 H2 H2 H H 0 -2.535 -3.179 -0.641 +VJ5 H3 H3 H H 0 1.120 -5.570 -1.596 +VJ5 H4 H4 H H 0 2.248 -4.809 -0.832 +VJ5 H5 H5 H H 0 1.998 -4.529 -2.379 +VJ5 H6 H6 H H 0 6.491 1.728 1.548 +VJ5 H7 H7 H H 0 4.521 0.704 1.027 +VJ5 H8 H8 H H 0 1.811 2.223 -0.407 +VJ5 H9 H9 H H 0 3.801 -0.524 -0.997 +VJ5 H10 H10 H H 0 3.083 -2.656 -1.323 +VJ5 H11 H11 H H 0 0.058 0.697 -0.228 +VJ5 H12 H12 H H 0 -1.927 0.126 0.087 +VJ5 H13 H13 H H 0 -3.896 0.535 -1.790 +VJ5 H14 H14 H H 0 -5.195 -0.329 -1.491 +VJ5 H15 H15 H H 0 -3.912 -1.018 -2.125 +VJ5 H16 H16 H H 0 -6.667 0.446 2.963 +VJ5 H17 H17 H H 0 -5.771 2.543 3.360 +VJ5 H18 H18 H H 0 -3.903 3.168 2.144 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VJ5 C1 C(C[6a]N[6a]2)(NC[6a]H)(CH3)(H) +VJ5 C2 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NCH){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +VJ5 C3 C[6a](C[6a]C[6a,6a]N)(C[6a]N[6a]O)(H){1|C<4>,2|C<3>} +VJ5 C4 C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]H)(O){1|N<3>,2|C<3>} +VJ5 C5 C(N[6a]C[6a,6a]C[6a])(H)3 +VJ5 C6 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]C){1|N<3>,1|O<1>,2|C<3>,2|H<1>} +VJ5 C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NC[6a]H){1|Cl<1>,1|H<1>,1|N<2>} +VJ5 C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|Cl<1>,1|C<3>,1|N<3>} +VJ5 C14 C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]N)(CN){1|C<3>,1|H<1>} +VJ5 C18 C[6a](N[6a]C[6a])2(CCHN){1|C<3>,2|H<1>} +VJ5 N4 N(CC[6a]) +VJ5 C15 C(C[6a]C[6a]2)(N) +VJ5 C13 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(Cl){1|C<3>,1|H<1>,1|N<3>} +VJ5 CL Cl(C[6a]C[6a]N[6a]) +VJ5 N3 N[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|H<1>} +VJ5 C11 C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(H){1|C<2>,1|C<3>} +VJ5 N2 N(C[6a]C[6a]2)2(H) +VJ5 C9 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(NC[6a]H){1|H<1>,2|C<3>} +VJ5 C8 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +VJ5 C7 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|C<4>,1|N<3>,3|C<3>} +VJ5 C16 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(H){1|H<1>,2|C<3>,2|N<3>} +VJ5 C17 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|C<4>,1|N<3>,2|C<3>,2|H<1>} +VJ5 N1 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CH3){2|H<1>,3|C<3>} +VJ5 O O(C[6a]C[6a]N[6a]) +VJ5 N N(C[6a]C[6a,6a]C[6a])(CC[6a]CH)(H) +VJ5 C C(CC[6a]HN)(H)3 +VJ5 N6 N[6a](C[6a]C[6a]H)(C[6a]N[6a]C){1|C<3>,1|H<1>} +VJ5 C21 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<4>,1|H<1>,1|N<2>} +VJ5 C20 C[6a](C[6a]N[6a]H)2(H){1|C<3>} +VJ5 C19 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<4>,1|H<1>,1|N<2>} +VJ5 N5 N[6a](C[6a]C[6a]H)(C[6a]N[6a]C){1|C<3>,1|H<1>} +VJ5 H1 H(CC[6a]CN) +VJ5 H2 H(C[6a]C[6a]2) +VJ5 H3 H(CN[6a]HH) +VJ5 H4 H(CN[6a]HH) +VJ5 H5 H(CN[6a]HH) +VJ5 H6 H(C[6a]C[6a]N[6a]) +VJ5 H7 H(C[6a]C[6a]2) +VJ5 H8 H(NC[6a]2) +VJ5 H9 H(C[6a]C[6a]2) +VJ5 H10 H(C[6a]C[6a,6a]C[6a]) +VJ5 H11 H(C[6a]C[6a,6a]C[6a]) +VJ5 H12 H(NC[6a]C) +VJ5 H13 H(CCHH) +VJ5 H14 H(CCHH) +VJ5 H15 H(CCHH) +VJ5 H16 H(C[6a]C[6a]N[6a]) +VJ5 H17 H(C[6a]C[6a]2) +VJ5 H18 H(C[6a]C[6a]N[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VJ5 C13 CL SINGLE n 1.736 0.0129 1.736 0.0129 -VJ5 C13 N3 SINGLE y 1.334 0.0126 1.334 0.0126 -VJ5 C12 N3 DOUBLE y 1.337 0.0100 1.337 0.0100 -VJ5 C14 C13 DOUBLE y 1.400 0.0159 1.400 0.0159 -VJ5 C12 C11 SINGLE y 1.369 0.0100 1.369 0.0100 -VJ5 C14 C15 SINGLE n 1.440 0.0102 1.440 0.0102 -VJ5 C10 C14 SINGLE y 1.410 0.0100 1.410 0.0100 -VJ5 N4 C15 TRIPLE n 1.149 0.0200 1.149 0.0200 -VJ5 C10 C11 DOUBLE y 1.385 0.0135 1.385 0.0135 -VJ5 C10 N2 SINGLE n 1.381 0.0175 1.381 0.0175 -VJ5 N2 C9 SINGLE n 1.400 0.0200 1.400 0.0200 -VJ5 N6 C21 DOUBLE y 1.339 0.0100 1.339 0.0100 -VJ5 C21 C20 SINGLE y 1.369 0.0100 1.369 0.0100 -VJ5 C9 C8 DOUBLE y 1.395 0.0130 1.395 0.0130 -VJ5 C9 C16 SINGLE y 1.368 0.0156 1.368 0.0156 -VJ5 C18 N6 SINGLE y 1.344 0.0118 1.344 0.0118 -VJ5 C8 C7 SINGLE y 1.373 0.0100 1.373 0.0100 -VJ5 C20 C19 DOUBLE y 1.369 0.0100 1.369 0.0100 -VJ5 C16 C17 DOUBLE y 1.405 0.0125 1.405 0.0125 -VJ5 C1 C SINGLE n 1.526 0.0100 1.526 0.0100 -VJ5 C1 C18 SINGLE n 1.522 0.0100 1.522 0.0100 -VJ5 C18 N5 DOUBLE y 1.344 0.0118 1.344 0.0118 -VJ5 C6 C7 DOUBLE y 1.405 0.0100 1.405 0.0100 -VJ5 C1 N SINGLE n 1.461 0.0137 1.461 0.0137 -VJ5 C2 N SINGLE n 1.371 0.0200 1.371 0.0200 -VJ5 C6 C17 SINGLE y 1.404 0.0111 1.404 0.0111 -VJ5 C2 C17 SINGLE y 1.429 0.0136 1.429 0.0136 -VJ5 C19 N5 SINGLE y 1.339 0.0100 1.339 0.0100 -VJ5 C6 N1 SINGLE y 1.392 0.0100 1.392 0.0100 -VJ5 C2 C3 DOUBLE y 1.378 0.0135 1.378 0.0135 -VJ5 C5 N1 SINGLE n 1.467 0.0100 1.467 0.0100 -VJ5 C4 N1 SINGLE y 1.380 0.0100 1.380 0.0100 -VJ5 C3 C4 SINGLE y 1.437 0.0139 1.437 0.0139 -VJ5 C4 O DOUBLE n 1.244 0.0117 1.244 0.0117 -VJ5 C1 H1 SINGLE n 1.089 0.0100 0.996 0.0200 -VJ5 C3 H2 SINGLE n 1.082 0.0130 0.943 0.0168 -VJ5 C5 H3 SINGLE n 1.089 0.0100 0.971 0.0182 -VJ5 C5 H4 SINGLE n 1.089 0.0100 0.971 0.0182 -VJ5 C5 H5 SINGLE n 1.089 0.0100 0.971 0.0182 -VJ5 C12 H6 SINGLE n 1.082 0.0130 0.946 0.0103 -VJ5 C11 H7 SINGLE n 1.082 0.0130 0.940 0.0164 -VJ5 N2 H8 SINGLE n 1.016 0.0100 0.870 0.0200 -VJ5 C8 H9 SINGLE n 1.082 0.0130 0.945 0.0117 -VJ5 C7 H10 SINGLE n 1.082 0.0130 0.939 0.0151 -VJ5 C16 H11 SINGLE n 1.082 0.0130 0.940 0.0175 -VJ5 N H12 SINGLE n 1.016 0.0100 0.870 0.0200 -VJ5 C H13 SINGLE n 1.089 0.0100 0.973 0.0168 -VJ5 C H14 SINGLE n 1.089 0.0100 0.973 0.0168 -VJ5 C H15 SINGLE n 1.089 0.0100 0.973 0.0168 -VJ5 C21 H16 SINGLE n 1.082 0.0130 0.945 0.0145 -VJ5 C20 H17 SINGLE n 1.082 0.0130 0.940 0.0131 -VJ5 C19 H18 SINGLE n 1.082 0.0130 0.945 0.0145 +VJ5 C13 CL SINGLE n 1.732 0.0108 1.732 0.0108 +VJ5 C13 N3 SINGLE y 1.320 0.0100 1.320 0.0100 +VJ5 C12 N3 DOUBLE y 1.338 0.0100 1.338 0.0100 +VJ5 C14 C13 DOUBLE y 1.394 0.0122 1.394 0.0122 +VJ5 C12 C11 SINGLE y 1.366 0.0100 1.366 0.0100 +VJ5 C14 C15 SINGLE n 1.436 0.0100 1.436 0.0100 +VJ5 C10 C14 SINGLE y 1.406 0.0100 1.406 0.0100 +VJ5 N4 C15 TRIPLE n 1.143 0.0104 1.143 0.0104 +VJ5 C10 C11 DOUBLE y 1.392 0.0135 1.392 0.0135 +VJ5 C10 N2 SINGLE n 1.392 0.0200 1.392 0.0200 +VJ5 N2 C9 SINGLE n 1.403 0.0148 1.403 0.0148 +VJ5 N6 C21 DOUBLE y 1.334 0.0100 1.334 0.0100 +VJ5 C21 C20 SINGLE y 1.365 0.0100 1.365 0.0100 +VJ5 C9 C8 DOUBLE y 1.393 0.0123 1.393 0.0123 +VJ5 C9 C16 SINGLE y 1.383 0.0100 1.383 0.0100 +VJ5 C18 N6 SINGLE y 1.338 0.0145 1.338 0.0145 +VJ5 C8 C7 SINGLE y 1.367 0.0100 1.367 0.0100 +VJ5 C20 C19 DOUBLE y 1.365 0.0100 1.365 0.0100 +VJ5 C16 C17 DOUBLE y 1.406 0.0114 1.406 0.0114 +VJ5 C1 C SINGLE n 1.524 0.0113 1.524 0.0113 +VJ5 C1 C18 SINGLE n 1.522 0.0102 1.522 0.0102 +VJ5 C18 N5 DOUBLE y 1.338 0.0145 1.338 0.0145 +VJ5 C6 C7 DOUBLE y 1.403 0.0100 1.403 0.0100 +VJ5 C1 N SINGLE n 1.463 0.0125 1.463 0.0125 +VJ5 C2 N SINGLE n 1.379 0.0200 1.379 0.0200 +VJ5 C6 C17 SINGLE y 1.405 0.0100 1.405 0.0100 +VJ5 C2 C17 SINGLE y 1.428 0.0100 1.428 0.0100 +VJ5 C19 N5 SINGLE y 1.334 0.0100 1.334 0.0100 +VJ5 C6 N1 SINGLE y 1.393 0.0100 1.393 0.0100 +VJ5 C2 C3 DOUBLE y 1.375 0.0100 1.375 0.0100 +VJ5 C5 N1 SINGLE n 1.468 0.0100 1.468 0.0100 +VJ5 C4 N1 SINGLE y 1.380 0.0102 1.380 0.0102 +VJ5 C3 C4 SINGLE y 1.434 0.0100 1.434 0.0100 +VJ5 C4 O DOUBLE n 1.237 0.0120 1.237 0.0120 +VJ5 C1 H1 SINGLE n 1.092 0.0100 0.994 0.0182 +VJ5 C3 H2 SINGLE n 1.085 0.0150 0.943 0.0186 +VJ5 C5 H3 SINGLE n 1.092 0.0100 0.969 0.0163 +VJ5 C5 H4 SINGLE n 1.092 0.0100 0.969 0.0163 +VJ5 C5 H5 SINGLE n 1.092 0.0100 0.969 0.0163 +VJ5 C12 H6 SINGLE n 1.085 0.0150 0.944 0.0118 +VJ5 C11 H7 SINGLE n 1.085 0.0150 0.939 0.0137 +VJ5 N2 H8 SINGLE n 1.013 0.0120 0.870 0.0200 +VJ5 C8 H9 SINGLE n 1.085 0.0150 0.945 0.0107 +VJ5 C7 H10 SINGLE n 1.085 0.0150 0.950 0.0100 +VJ5 C16 H11 SINGLE n 1.085 0.0150 0.943 0.0160 +VJ5 N H12 SINGLE n 1.013 0.0120 0.877 0.0200 +VJ5 C H13 SINGLE n 1.092 0.0100 0.973 0.0157 +VJ5 C H14 SINGLE n 1.092 0.0100 0.973 0.0157 +VJ5 C H15 SINGLE n 1.092 0.0100 0.973 0.0157 +VJ5 C21 H16 SINGLE n 1.085 0.0150 0.943 0.0143 +VJ5 C20 H17 SINGLE n 1.085 0.0150 0.940 0.0153 +VJ5 C19 H18 SINGLE n 1.085 0.0150 0.943 0.0143 loop_ _chem_comp_angle.comp_id @@ -139,91 +194,91 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VJ5 C C1 C18 111.525 1.84 -VJ5 C C1 N 108.234 1.98 -VJ5 C C1 H1 107.325 1.91 -VJ5 C18 C1 N 112.551 2.18 -VJ5 C18 C1 H1 109.184 1.50 -VJ5 N C1 H1 107.978 1.50 -VJ5 N C2 C17 119.495 1.59 -VJ5 N C2 C3 120.680 1.50 -VJ5 C17 C2 C3 119.824 1.61 -VJ5 C2 C3 C4 120.202 1.50 -VJ5 C2 C3 H2 120.229 1.50 -VJ5 C4 C3 H2 119.568 1.50 -VJ5 N1 C4 C3 119.903 2.98 -VJ5 N1 C4 O 118.232 1.50 -VJ5 C3 C4 O 121.865 1.50 -VJ5 N1 C5 H3 109.345 1.50 -VJ5 N1 C5 H4 109.345 1.50 -VJ5 N1 C5 H5 109.345 1.50 -VJ5 H3 C5 H4 109.454 1.88 -VJ5 H3 C5 H5 109.454 1.88 -VJ5 H4 C5 H5 109.454 1.88 -VJ5 C7 C6 C17 120.195 1.50 -VJ5 C7 C6 N1 120.329 1.50 -VJ5 C17 C6 N1 119.477 1.50 -VJ5 C14 C10 C11 119.102 1.58 -VJ5 C14 C10 N2 118.850 2.76 -VJ5 C11 C10 N2 122.049 2.70 -VJ5 N3 C12 C11 122.605 1.50 -VJ5 N3 C12 H6 118.846 1.50 -VJ5 C11 C12 H6 118.549 1.50 -VJ5 C13 C14 C15 118.710 3.00 -VJ5 C13 C14 C10 119.907 1.75 -VJ5 C15 C14 C10 121.383 2.08 -VJ5 N6 C18 C1 117.828 1.52 -VJ5 N6 C18 N5 124.345 1.50 -VJ5 C1 C18 N5 117.828 1.52 -VJ5 C14 C15 N4 177.968 1.50 -VJ5 CL C13 N3 116.999 1.50 -VJ5 CL C13 C14 121.422 1.50 -VJ5 N3 C13 C14 121.579 1.50 -VJ5 C13 N3 C12 117.231 1.50 -VJ5 C12 C11 C10 119.576 1.50 -VJ5 C12 C11 H7 120.428 1.50 -VJ5 C10 C11 H7 119.995 1.50 -VJ5 C10 N2 C9 126.630 2.45 -VJ5 C10 N2 H8 116.643 2.14 -VJ5 C9 N2 H8 116.726 2.39 -VJ5 N2 C9 C8 120.337 2.70 -VJ5 N2 C9 C16 120.190 2.92 -VJ5 C8 C9 C16 119.473 2.03 -VJ5 C9 C8 C7 120.706 1.50 -VJ5 C9 C8 H9 119.607 1.50 -VJ5 C7 C8 H9 119.686 1.50 -VJ5 C8 C7 C6 120.059 1.50 -VJ5 C8 C7 H10 119.781 1.50 -VJ5 C6 C7 H10 120.160 1.50 -VJ5 C9 C16 C17 120.442 1.50 -VJ5 C9 C16 H11 120.032 1.50 -VJ5 C17 C16 H11 119.525 1.50 -VJ5 C16 C17 C6 119.124 1.50 -VJ5 C16 C17 C2 122.004 1.55 -VJ5 C6 C17 C2 118.872 1.50 -VJ5 C6 N1 C5 120.365 1.50 -VJ5 C6 N1 C4 121.722 1.50 -VJ5 C5 N1 C4 117.913 1.50 -VJ5 C1 N C2 123.305 2.90 -VJ5 C1 N H12 118.565 2.09 -VJ5 C2 N H12 118.130 3.00 -VJ5 C1 C H13 109.523 1.50 -VJ5 C1 C H14 109.523 1.50 -VJ5 C1 C H15 109.523 1.50 -VJ5 H13 C H14 109.407 1.50 -VJ5 H13 C H15 109.407 1.50 -VJ5 H14 C H15 109.407 1.50 -VJ5 C21 N6 C18 117.038 1.65 -VJ5 N6 C21 C20 122.524 1.50 -VJ5 N6 C21 H16 118.608 1.50 -VJ5 C20 C21 H16 118.868 1.50 -VJ5 C21 C20 C19 116.530 1.50 -VJ5 C21 C20 H17 121.735 1.50 -VJ5 C19 C20 H17 121.735 1.50 -VJ5 C20 C19 N5 122.524 1.50 -VJ5 C20 C19 H18 118.868 1.50 -VJ5 N5 C19 H18 118.608 1.50 -VJ5 C18 N5 C19 117.038 1.65 +VJ5 C C1 C18 111.565 3.00 +VJ5 C C1 N 108.939 3.00 +VJ5 C C1 H1 107.306 1.66 +VJ5 C18 C1 N 112.368 3.00 +VJ5 C18 C1 H1 109.144 1.50 +VJ5 N C1 H1 107.849 1.50 +VJ5 N C2 C17 118.952 3.00 +VJ5 N C2 C3 120.642 1.65 +VJ5 C17 C2 C3 120.406 2.36 +VJ5 C2 C3 C4 120.674 1.50 +VJ5 C2 C3 H2 120.057 1.50 +VJ5 C4 C3 H2 119.269 1.54 +VJ5 N1 C4 C3 117.641 1.50 +VJ5 N1 C4 O 120.184 2.18 +VJ5 C3 C4 O 122.175 2.76 +VJ5 N1 C5 H3 109.365 1.50 +VJ5 N1 C5 H4 109.365 1.50 +VJ5 N1 C5 H5 109.365 1.50 +VJ5 H3 C5 H4 109.451 3.00 +VJ5 H3 C5 H5 109.451 3.00 +VJ5 H4 C5 H5 109.451 3.00 +VJ5 C7 C6 C17 120.224 1.50 +VJ5 C7 C6 N1 119.890 1.50 +VJ5 C17 C6 N1 119.886 1.50 +VJ5 C14 C10 C11 118.431 2.44 +VJ5 C14 C10 N2 120.298 1.50 +VJ5 C11 C10 N2 121.272 3.00 +VJ5 N3 C12 C11 122.369 1.50 +VJ5 N3 C12 H6 118.968 1.50 +VJ5 C11 C12 H6 118.663 1.50 +VJ5 C13 C14 C15 121.864 1.50 +VJ5 C13 C14 C10 119.434 2.77 +VJ5 C15 C14 C10 118.702 3.00 +VJ5 N6 C18 C1 117.705 2.50 +VJ5 N6 C18 N5 124.591 3.00 +VJ5 C1 C18 N5 117.705 2.50 +VJ5 C14 C15 N4 180.000 3.00 +VJ5 CL C13 N3 116.344 1.50 +VJ5 CL C13 C14 120.708 1.50 +VJ5 N3 C13 C14 122.947 1.50 +VJ5 C13 N3 C12 117.246 1.52 +VJ5 C12 C11 C10 119.573 1.51 +VJ5 C12 C11 H7 120.480 1.50 +VJ5 C10 C11 H7 119.947 1.50 +VJ5 C10 N2 C9 126.524 3.00 +VJ5 C10 N2 H8 116.754 3.00 +VJ5 C9 N2 H8 116.722 3.00 +VJ5 N2 C9 C8 119.128 3.00 +VJ5 N2 C9 C16 121.931 2.02 +VJ5 C8 C9 C16 118.941 1.50 +VJ5 C9 C8 C7 120.621 1.50 +VJ5 C9 C8 H9 119.410 1.50 +VJ5 C7 C8 H9 119.969 1.50 +VJ5 C8 C7 C6 120.618 1.50 +VJ5 C8 C7 H10 119.532 1.50 +VJ5 C6 C7 H10 119.850 1.50 +VJ5 C9 C16 C17 120.385 1.50 +VJ5 C9 C16 H11 119.891 1.50 +VJ5 C17 C16 H11 119.724 1.50 +VJ5 C16 C17 C6 119.210 1.50 +VJ5 C16 C17 C2 121.634 2.12 +VJ5 C6 C17 C2 119.156 1.50 +VJ5 C6 N1 C5 120.056 1.50 +VJ5 C6 N1 C4 122.236 1.50 +VJ5 C5 N1 C4 117.708 1.50 +VJ5 C1 N C2 127.100 3.00 +VJ5 C1 N H12 116.050 3.00 +VJ5 C2 N H12 116.850 3.00 +VJ5 C1 C H13 109.434 1.50 +VJ5 C1 C H14 109.434 1.50 +VJ5 C1 C H15 109.434 1.50 +VJ5 H13 C H14 109.412 1.50 +VJ5 H13 C H15 109.412 1.50 +VJ5 H14 C H15 109.412 1.50 +VJ5 C21 N6 C18 116.791 2.40 +VJ5 N6 C21 C20 122.634 1.50 +VJ5 N6 C21 H16 118.490 1.50 +VJ5 C20 C21 H16 118.875 1.60 +VJ5 C21 C20 C19 116.558 1.50 +VJ5 C21 C20 H17 121.721 1.50 +VJ5 C19 C20 H17 121.721 1.50 +VJ5 C20 C19 N5 122.634 1.50 +VJ5 C20 C19 H18 118.875 1.60 +VJ5 N5 C19 H18 118.490 1.50 +VJ5 C18 N5 C19 116.791 2.40 loop_ _chem_comp_tor.comp_id @@ -235,37 +290,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VJ5 sp2_sp3_7 C2 N C1 C 0.000 10.0 6 -VJ5 sp3_sp3_2 H13 C C1 N -60.000 10.0 3 -VJ5 sp2_sp3_1 N6 C18 C1 C 150.000 10.0 6 -VJ5 const_10 CL C13 N3 C12 180.000 10.0 2 -VJ5 sp2_sp2_5 C8 C9 N2 C10 180.000 5.0 2 -VJ5 const_26 C7 C8 C9 N2 180.000 10.0 2 -VJ5 const_30 C17 C16 C9 N2 180.000 10.0 2 -VJ5 const_21 C6 C7 C8 C9 0.000 10.0 2 -VJ5 const_79 N C2 C3 C4 180.000 10.0 2 -VJ5 const_40 C16 C17 C2 N 0.000 10.0 2 -VJ5 sp2_sp2_9 C17 C2 N C1 180.000 5.0 2 -VJ5 const_33 C9 C16 C17 C6 0.000 10.0 2 -VJ5 const_59 C20 C21 N6 C18 0.000 10.0 2 -VJ5 const_61 C19 C20 C21 N6 0.000 10.0 2 -VJ5 const_65 N5 C19 C20 C21 0.000 10.0 2 -VJ5 const_69 C20 C19 N5 C18 0.000 10.0 2 -VJ5 const_54 C2 C3 C4 O 180.000 10.0 2 -VJ5 const_52 O C4 N1 C5 0.000 10.0 2 -VJ5 sp2_sp3_13 C6 N1 C5 H3 150.000 10.0 6 -VJ5 const_17 C17 C6 C7 C8 0.000 10.0 2 -VJ5 const_41 C16 C17 C6 C7 0.000 10.0 2 -VJ5 const_48 C7 C6 N1 C5 0.000 10.0 2 -VJ5 const_73 N2 C10 C11 C12 180.000 10.0 2 -VJ5 sp2_sp2_1 C14 C10 N2 C9 180.000 5.0 2 -VJ5 const_sp2_sp2_4 N2 C10 C14 C15 0.000 5.0 2 -VJ5 const_11 C11 C12 N3 C13 0.000 10.0 2 -VJ5 const_13 C10 C11 C12 N3 0.000 10.0 2 -VJ5 other_tor_1 N4 C15 C14 C13 90.000 10.0 1 -VJ5 const_sp2_sp2_8 CL C13 C14 C15 0.000 5.0 2 -VJ5 const_58 C1 C18 N6 C21 180.000 10.0 2 -VJ5 const_76 C1 C18 N5 C19 180.000 10.0 2 +VJ5 sp2_sp3_1 C2 N C1 C 0.000 20.0 6 +VJ5 sp3_sp3_1 H13 C C1 N -60.000 10.0 3 +VJ5 sp2_sp3_2 N6 C18 C1 C 150.000 20.0 6 +VJ5 const_0 CL C13 N3 C12 180.000 0.0 1 +VJ5 sp2_sp2_1 C8 C9 N2 C10 180.000 5.0 2 +VJ5 const_1 C7 C8 C9 N2 180.000 0.0 1 +VJ5 const_2 C17 C16 C9 N2 180.000 0.0 1 +VJ5 const_3 C6 C7 C8 C9 0.000 0.0 1 +VJ5 const_4 N C2 C3 C4 180.000 0.0 1 +VJ5 const_5 C16 C17 C2 N 0.000 0.0 1 +VJ5 sp2_sp2_2 C17 C2 N C1 180.000 5.0 2 +VJ5 const_6 C9 C16 C17 C6 0.000 0.0 1 +VJ5 const_7 C20 C21 N6 C18 0.000 0.0 1 +VJ5 const_8 C19 C20 C21 N6 0.000 0.0 1 +VJ5 const_9 N5 C19 C20 C21 0.000 0.0 1 +VJ5 const_10 C20 C19 N5 C18 0.000 0.0 1 +VJ5 const_11 C2 C3 C4 O 180.000 0.0 1 +VJ5 const_12 O C4 N1 C5 0.000 0.0 1 +VJ5 sp2_sp3_3 C6 N1 C5 H3 150.000 20.0 6 +VJ5 const_13 C17 C6 C7 C8 0.000 0.0 1 +VJ5 const_14 C16 C17 C6 C7 0.000 0.0 1 +VJ5 const_15 C7 C6 N1 C5 0.000 0.0 1 +VJ5 const_16 N2 C10 C11 C12 180.000 0.0 1 +VJ5 sp2_sp2_3 C14 C10 N2 C9 180.000 5.0 2 +VJ5 const_17 N2 C10 C14 C15 0.000 0.0 1 +VJ5 const_18 C11 C12 N3 C13 0.000 0.0 1 +VJ5 const_19 C10 C11 C12 N3 0.000 0.0 1 +VJ5 const_20 CL C13 C14 C15 0.000 0.0 1 +VJ5 const_21 C1 C18 N6 C21 180.000 0.0 1 +VJ5 const_22 C1 C18 N5 C19 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -282,53 +336,89 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -VJ5 plan-1 C16 0.020 -VJ5 plan-1 C17 0.020 -VJ5 plan-1 C2 0.020 -VJ5 plan-1 C3 0.020 -VJ5 plan-1 C4 0.020 -VJ5 plan-1 C5 0.020 -VJ5 plan-1 C6 0.020 -VJ5 plan-1 C7 0.020 -VJ5 plan-1 C8 0.020 -VJ5 plan-1 C9 0.020 -VJ5 plan-1 H10 0.020 -VJ5 plan-1 H11 0.020 -VJ5 plan-1 H2 0.020 -VJ5 plan-1 H9 0.020 -VJ5 plan-1 N 0.020 -VJ5 plan-1 N1 0.020 -VJ5 plan-1 N2 0.020 -VJ5 plan-1 O 0.020 -VJ5 plan-2 C10 0.020 -VJ5 plan-2 C11 0.020 -VJ5 plan-2 C12 0.020 -VJ5 plan-2 C13 0.020 -VJ5 plan-2 C14 0.020 -VJ5 plan-2 C15 0.020 -VJ5 plan-2 CL 0.020 -VJ5 plan-2 H6 0.020 -VJ5 plan-2 H7 0.020 -VJ5 plan-2 N2 0.020 -VJ5 plan-2 N3 0.020 -VJ5 plan-3 C1 0.020 -VJ5 plan-3 C18 0.020 -VJ5 plan-3 C19 0.020 -VJ5 plan-3 C20 0.020 -VJ5 plan-3 C21 0.020 -VJ5 plan-3 H16 0.020 -VJ5 plan-3 H17 0.020 -VJ5 plan-3 H18 0.020 -VJ5 plan-3 N5 0.020 -VJ5 plan-3 N6 0.020 -VJ5 plan-4 C10 0.020 -VJ5 plan-4 C9 0.020 -VJ5 plan-4 H8 0.020 -VJ5 plan-4 N2 0.020 -VJ5 plan-5 C1 0.020 -VJ5 plan-5 C2 0.020 -VJ5 plan-5 H12 0.020 -VJ5 plan-5 N 0.020 +VJ5 plan-1 C10 0.020 +VJ5 plan-1 C11 0.020 +VJ5 plan-1 C12 0.020 +VJ5 plan-1 C13 0.020 +VJ5 plan-1 C14 0.020 +VJ5 plan-1 C15 0.020 +VJ5 plan-1 CL 0.020 +VJ5 plan-1 H6 0.020 +VJ5 plan-1 H7 0.020 +VJ5 plan-1 N2 0.020 +VJ5 plan-1 N3 0.020 +VJ5 plan-2 C16 0.020 +VJ5 plan-2 C17 0.020 +VJ5 plan-2 C2 0.020 +VJ5 plan-2 C6 0.020 +VJ5 plan-2 C7 0.020 +VJ5 plan-2 C8 0.020 +VJ5 plan-2 C9 0.020 +VJ5 plan-2 H10 0.020 +VJ5 plan-2 H11 0.020 +VJ5 plan-2 H9 0.020 +VJ5 plan-2 N1 0.020 +VJ5 plan-2 N2 0.020 +VJ5 plan-3 C16 0.020 +VJ5 plan-3 C17 0.020 +VJ5 plan-3 C2 0.020 +VJ5 plan-3 C3 0.020 +VJ5 plan-3 C4 0.020 +VJ5 plan-3 C5 0.020 +VJ5 plan-3 C6 0.020 +VJ5 plan-3 C7 0.020 +VJ5 plan-3 H2 0.020 +VJ5 plan-3 N 0.020 +VJ5 plan-3 N1 0.020 +VJ5 plan-3 O 0.020 +VJ5 plan-4 C1 0.020 +VJ5 plan-4 C18 0.020 +VJ5 plan-4 C19 0.020 +VJ5 plan-4 C20 0.020 +VJ5 plan-4 C21 0.020 +VJ5 plan-4 H16 0.020 +VJ5 plan-4 H17 0.020 +VJ5 plan-4 H18 0.020 +VJ5 plan-4 N5 0.020 +VJ5 plan-4 N6 0.020 +VJ5 plan-5 C10 0.020 +VJ5 plan-5 C9 0.020 +VJ5 plan-5 H8 0.020 +VJ5 plan-5 N2 0.020 +VJ5 plan-6 C1 0.020 +VJ5 plan-6 C2 0.020 +VJ5 plan-6 H12 0.020 +VJ5 plan-6 N 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VJ5 ring-1 C10 YES +VJ5 ring-1 C12 YES +VJ5 ring-1 C14 YES +VJ5 ring-1 C13 YES +VJ5 ring-1 N3 YES +VJ5 ring-1 C11 YES +VJ5 ring-2 C6 YES +VJ5 ring-2 C9 YES +VJ5 ring-2 C8 YES +VJ5 ring-2 C7 YES +VJ5 ring-2 C16 YES +VJ5 ring-2 C17 YES +VJ5 ring-3 C2 YES +VJ5 ring-3 C3 YES +VJ5 ring-3 C4 YES +VJ5 ring-3 C6 YES +VJ5 ring-3 C17 YES +VJ5 ring-3 N1 YES +VJ5 ring-4 C18 YES +VJ5 ring-4 N6 YES +VJ5 ring-4 C21 YES +VJ5 ring-4 C20 YES +VJ5 ring-4 C19 YES +VJ5 ring-4 N5 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -336,19 +426,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -VJ5 InChI InChI 1.03 InChI=1S/C22H18ClN7O/c1-13(22-26-7-3-8-27-22)28-18-11-20(31)30(2)19-5-4-14(10-15(18)19)29-17-6-9-25-21(23)16(17)12-24/h3-11,13,28H,1-2H3,(H,25,29)/t13-/m1/s1 -VJ5 InChIKey InChI 1.03 NZWNGZWURJFQPT-CYBMUJFWSA-N -VJ5 SMILES_CANONICAL CACTVS 3.385 C[C@@H](NC1=CC(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c4ncccn4 -VJ5 SMILES CACTVS 3.385 C[CH](NC1=CC(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c4ncccn4 -VJ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@H](c1ncccn1)NC2=CC(=O)N(c3c2cc(cc3)Nc4ccnc(c4C#N)Cl)C -VJ5 SMILES "OpenEye OEToolkits" 2.0.7 CC(c1ncccn1)NC2=CC(=O)N(c3c2cc(cc3)Nc4ccnc(c4C#N)Cl)C +VJ5 InChI InChI 1.03 "InChI=1S/C22H18ClN7O/c1-13(22-26-7-3-8-27-22)28-18-11-20(31)30(2)19-5-4-14(10-15(18)19)29-17-6-9-25-21(23)16(17)12-24/h3-11,13,28H,1-2H3,(H,25,29)/t13-/m1/s1" +VJ5 InChIKey InChI 1.03 NZWNGZWURJFQPT-CYBMUJFWSA-N +VJ5 SMILES_CANONICAL CACTVS 3.385 "C[C@@H](NC1=CC(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c4ncccn4" +VJ5 SMILES CACTVS 3.385 "C[CH](NC1=CC(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c4ncccn4" +VJ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](c1ncccn1)NC2=CC(=O)N(c3c2cc(cc3)Nc4ccnc(c4C#N)Cl)C" +VJ5 SMILES "OpenEye OEToolkits" 2.0.7 "CC(c1ncccn1)NC2=CC(=O)N(c3c2cc(cc3)Nc4ccnc(c4C#N)Cl)C" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VJ5 acedrg 243 "dictionary generator" -VJ5 acedrg_database 11 "data source" -VJ5 rdkit 2017.03.2 "Chemoinformatics tool" -VJ5 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VJ5 acedrg 326 "dictionary generator" +VJ5 acedrg_database 12 "data source" +VJ5 rdkit 2023.03.3 "Chemoinformatics tool" +VJ5 servalcat 0.4.120 'optimization tool' diff --git a/v/VJE.cif b/v/VJE.cif index f8cd74ad7..2afedb2b9 100644 --- a/v/VJE.cif +++ b/v/VJE.cif @@ -7,121 +7,172 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VJE VJE 2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamide NON-POLYMER 45 28 . +VJE VJE "2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamide" NON-POLYMER 45 28 . data_comp_VJE loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VJE C15 C CSP 0 -50.080 7.890 11.472 -VJE C26 C CR16 0 -47.181 6.916 16.496 -VJE C25 C CR16 0 -45.997 7.199 15.840 -VJE C11 C CR16 0 -51.117 9.823 12.569 -VJE C13 C CR16 0 -50.302 8.003 13.911 -VJE C10 C CR16 0 -51.520 10.477 13.707 -VJE C14 C CR16 0 -50.713 8.674 15.052 -VJE C27 C CR16 0 -47.657 7.771 17.479 -VJE C24 C CR16 0 -45.275 8.337 16.156 -VJE C12 C CR6 0 -50.504 8.580 12.664 -VJE C9 C CR6 0 -51.328 9.917 14.965 -VJE C21 C CR6 0 -46.940 8.924 17.813 -VJE C22 C CR6 0 -45.746 9.194 17.137 -VJE C2 C CR5 0 -47.545 11.818 14.220 -VJE C5 C CR5 0 -49.186 12.602 15.390 -VJE C17 C C 0 -50.012 10.669 17.949 -VJE C1 C CH3 0 -46.570 10.809 13.766 -VJE C8 C CH2 0 -51.774 10.647 16.212 -VJE C6 C CH2 0 -50.289 12.642 16.396 -VJE C19 C CH2 0 -48.779 11.266 18.595 -VJE N16 N NSP 0 -49.743 7.376 10.502 -VJE N3 N NRD5 0 -47.723 13.030 13.845 -VJE N4 N NRD5 0 -48.799 13.545 14.613 -VJE N7 N N 0 -50.656 11.308 16.921 -VJE O18 O O 0 -50.428 9.598 18.391 -VJE O28 O O2 0 -48.434 11.486 15.192 -VJE S20 S S2 0 -47.568 10.004 19.071 -VJE CL1 CL CL 0 -44.818 10.609 17.509 -VJE H1 H H 0 -47.667 6.140 16.276 -VJE H2 H H 0 -45.679 6.617 15.175 -VJE H3 H H 0 -51.258 10.220 11.727 -VJE H4 H H 0 -49.888 7.161 13.986 -VJE H5 H H 0 -51.935 11.321 13.633 -VJE H6 H H 0 -50.576 8.282 15.898 -VJE H7 H H 0 -48.460 7.578 17.923 -VJE H8 H H 0 -44.468 8.530 15.709 -VJE H9 H H 0 -46.818 9.941 14.107 -VJE H10 H H 0 -45.691 11.039 14.089 -VJE H11 H H 0 -46.558 10.781 12.801 -VJE H12 H H 0 -52.216 10.010 16.811 -VJE H13 H H 0 -52.441 11.322 15.963 -VJE H14 H H 0 -51.065 13.048 15.972 -VJE H15 H H 0 -50.023 13.217 17.133 -VJE H16 H H 0 -49.039 11.763 19.387 -VJE H17 H H 0 -48.345 11.884 17.989 +VJE C15 C1 C CSP 0 -4.759 3.733 0.919 +VJE C26 C2 C CR16 0 5.581 0.427 1.357 +VJE C25 C3 C CR16 0 6.296 -0.441 0.568 +VJE C11 C4 C CR16 0 -3.700 1.539 0.687 +VJE C13 C5 C CR16 0 -2.984 3.347 -0.720 +VJE C10 C6 C CR16 0 -2.788 0.712 0.082 +VJE C14 C7 C CR16 0 -2.070 2.504 -1.323 +VJE C27 C8 C CR16 0 4.433 1.029 0.875 +VJE C24 C9 C CR16 0 5.880 -0.702 -0.723 +VJE C12 C10 C CR6 0 -3.802 2.862 0.287 +VJE C9 C11 C CR6 0 -1.957 1.175 -0.931 +VJE C21 C12 C CR6 0 4.018 0.827 -0.444 +VJE C22 C13 C CR6 0 4.744 -0.082 -1.210 +VJE C2 C14 C CR5 0 -2.796 -3.431 0.868 +VJE C5 C15 C CR5 0 -0.961 -2.499 0.259 +VJE C17 C16 C C 0 0.756 0.311 0.280 +VJE C1 C17 C CH3 0 -4.153 -3.989 0.714 +VJE C8 C18 C CH2 0 -0.949 0.250 -1.585 +VJE C6 C19 C CH2 0 0.049 -1.873 -0.636 +VJE C19 C20 C CH2 0 1.323 1.710 0.064 +VJE N16 N1 N NSP 0 -5.517 4.425 1.422 +VJE N3 N2 N N20 0 -2.073 -3.339 1.923 +VJE N4 N3 N N20 0 -0.862 -2.724 1.514 +VJE N7 N4 N NH0 0 -0.001 -0.375 -0.639 +VJE O18 O1 O O 0 0.996 -0.160 1.389 +VJE O28 O2 O O 0 -2.161 -2.923 -0.220 +VJE S20 S1 S S2 0 2.570 1.493 -1.208 +VJE CL1 CL1 CL CL 0 4.247 -0.426 -2.835 +VJE H1 H1 H H 0 5.865 0.603 2.238 +VJE H2 H2 H H 0 7.068 -0.858 0.905 +VJE H3 H3 H H 0 -4.255 1.205 1.372 +VJE H4 H4 H H 0 -3.049 4.246 -0.997 +VJE H5 H5 H H 0 -2.723 -0.188 0.360 +VJE H6 H6 H H 0 -1.512 2.838 -2.007 +VJE H7 H7 H H 0 3.969 1.633 1.416 +VJE H8 H8 H H 0 6.365 -1.292 -1.270 +VJE H9 H9 H H 0 -4.620 -3.516 0.008 +VJE H10 H10 H H 0 -4.642 -3.891 1.546 +VJE H11 H11 H H 0 -4.093 -4.930 0.485 +VJE H12 H12 H H 0 -0.431 0.756 -2.254 +VJE H13 H13 H H 0 -1.444 -0.451 -2.069 +VJE H14 H14 H H 0 -0.085 -2.208 -1.545 +VJE H15 H15 H H 0 0.939 -2.159 -0.350 +VJE H16 H16 H H 0 1.716 2.062 0.881 +VJE H17 H17 H H 0 0.648 2.343 -0.236 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VJE C15 C(C[6a]C[6a]2)(N) +VJE C26 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|S<2>} +VJE C25 C[6a](C[6a]C[6a]H)2(H){1|Cl<1>,1|C<3>,1|H<1>} +VJE C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +VJE C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +VJE C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +VJE C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +VJE C27 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>} +VJE C24 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<2>} +VJE C12 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +VJE C9 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +VJE C21 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>} +VJE C22 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,2|H<1>} +VJE C2 C[5a](N[5a]N[5a])(O[5a]C[5a])(CH3){1|C<4>} +VJE C5 C[5a](N[5a]N[5a])(O[5a]C[5a])(CHHN){1|C<4>} +VJE C17 C(CHHS)(NCC)(O) +VJE C1 C(C[5a]N[5a]O[5a])(H)3 +VJE C8 C(C[6a]C[6a]2)(NCC)(H)2 +VJE C6 C(C[5a]N[5a]O[5a])(NCC)(H)2 +VJE C19 C(SC[6a])(CNO)(H)2 +VJE N16 N(CC[6a]) +VJE N3 N[5a](C[5a]O[5a]C)(N[5a]C[5a]){1|C<4>} +VJE N4 N[5a](C[5a]O[5a]C)(N[5a]C[5a]){1|C<4>} +VJE N7 N(CC[5a]HH)(CC[6a]HH)(CCO) +VJE O18 O(CCN) +VJE O28 O[5a](C[5a]N[5a]C)2 +VJE S20 S(C[6a]C[6a]2)(CCHH) +VJE CL1 Cl(C[6a]C[6a]2) +VJE H1 H(C[6a]C[6a]2) +VJE H2 H(C[6a]C[6a]2) +VJE H3 H(C[6a]C[6a]2) +VJE H4 H(C[6a]C[6a]2) +VJE H5 H(C[6a]C[6a]2) +VJE H6 H(C[6a]C[6a]2) +VJE H7 H(C[6a]C[6a]2) +VJE H8 H(C[6a]C[6a]2) +VJE H9 H(CC[5a]HH) +VJE H10 H(CC[5a]HH) +VJE H11 H(CC[5a]HH) +VJE H12 H(CC[6a]HN) +VJE H13 H(CC[6a]HN) +VJE H14 H(CC[5a]HN) +VJE H15 H(CC[5a]HN) +VJE H16 H(CCHS) +VJE H17 H(CCHS) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VJE C15 N16 TRIPLE n 1.149 0.0200 1.149 0.0200 -VJE C15 C12 SINGLE n 1.441 0.0112 1.441 0.0112 -VJE C2 N3 DOUBLE y 1.281 0.0124 1.281 0.0124 -VJE N3 N4 SINGLE y 1.417 0.0100 1.417 0.0100 -VJE C11 C12 DOUBLE y 1.386 0.0100 1.386 0.0100 -VJE C13 C12 SINGLE y 1.386 0.0100 1.386 0.0100 -VJE C2 C1 SINGLE n 1.474 0.0100 1.474 0.0100 -VJE C11 C10 SINGLE y 1.369 0.0100 1.369 0.0100 -VJE C2 O28 SINGLE y 1.360 0.0100 1.360 0.0100 -VJE C5 N4 DOUBLE y 1.281 0.0100 1.281 0.0100 -VJE C13 C14 DOUBLE y 1.383 0.0100 1.383 0.0100 -VJE C10 C9 DOUBLE y 1.386 0.0100 1.386 0.0100 -VJE C5 O28 SINGLE y 1.362 0.0100 1.362 0.0100 -VJE C5 C6 SINGLE n 1.492 0.0100 1.492 0.0100 -VJE C14 C9 SINGLE y 1.386 0.0100 1.386 0.0100 -VJE C9 C8 SINGLE n 1.512 0.0100 1.512 0.0100 -VJE C6 N7 SINGLE n 1.471 0.0113 1.471 0.0113 -VJE C26 C25 DOUBLE y 1.376 0.0124 1.376 0.0124 +VJE C15 N16 TRIPLE n 1.143 0.0104 1.143 0.0104 +VJE C15 C12 SINGLE n 1.440 0.0107 1.440 0.0107 +VJE C2 N3 DOUBLE y 1.282 0.0100 1.282 0.0100 +VJE N3 N4 SINGLE y 1.416 0.0100 1.416 0.0100 +VJE C11 C12 DOUBLE y 1.386 0.0113 1.386 0.0113 +VJE C13 C12 SINGLE y 1.386 0.0113 1.386 0.0113 +VJE C2 C1 SINGLE n 1.475 0.0100 1.475 0.0100 +VJE C11 C10 SINGLE y 1.372 0.0100 1.372 0.0100 +VJE C2 O28 SINGLE y 1.360 0.0100 1.360 0.0100 +VJE C5 N4 DOUBLE y 1.278 0.0100 1.278 0.0100 +VJE C13 C14 DOUBLE y 1.382 0.0100 1.382 0.0100 +VJE C10 C9 DOUBLE y 1.389 0.0100 1.389 0.0100 +VJE C5 O28 SINGLE y 1.362 0.0100 1.362 0.0100 +VJE C5 C6 SINGLE n 1.488 0.0100 1.488 0.0100 +VJE C14 C9 SINGLE y 1.389 0.0100 1.389 0.0100 +VJE C9 C8 SINGLE n 1.512 0.0100 1.512 0.0100 +VJE C6 N7 SINGLE n 1.461 0.0200 1.461 0.0200 +VJE C26 C25 DOUBLE y 1.376 0.0151 1.376 0.0151 VJE C26 C27 SINGLE y 1.383 0.0100 1.383 0.0100 -VJE C8 N7 SINGLE n 1.472 0.0100 1.472 0.0100 -VJE C17 N7 SINGLE n 1.359 0.0100 1.359 0.0100 -VJE C25 C24 SINGLE y 1.376 0.0127 1.376 0.0127 -VJE C27 C21 DOUBLE y 1.396 0.0100 1.396 0.0100 -VJE C17 C19 SINGLE n 1.504 0.0139 1.504 0.0139 -VJE C17 O18 DOUBLE n 1.229 0.0102 1.229 0.0102 -VJE C19 S20 SINGLE n 1.809 0.0191 1.809 0.0191 -VJE C24 C22 DOUBLE y 1.382 0.0100 1.382 0.0100 -VJE C21 C22 SINGLE y 1.392 0.0143 1.392 0.0143 -VJE C21 S20 SINGLE n 1.772 0.0127 1.772 0.0127 -VJE C22 CL1 SINGLE n 1.731 0.0100 1.731 0.0100 -VJE C26 H1 SINGLE n 1.082 0.0130 0.942 0.0167 -VJE C25 H2 SINGLE n 1.082 0.0130 0.939 0.0165 -VJE C11 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -VJE C13 H4 SINGLE n 1.082 0.0130 0.941 0.0168 -VJE C10 H5 SINGLE n 1.082 0.0130 0.943 0.0173 -VJE C14 H6 SINGLE n 1.082 0.0130 0.943 0.0173 -VJE C27 H7 SINGLE n 1.082 0.0130 0.938 0.0115 -VJE C24 H8 SINGLE n 1.082 0.0130 0.943 0.0172 -VJE C1 H9 SINGLE n 1.089 0.0100 0.965 0.0176 -VJE C1 H10 SINGLE n 1.089 0.0100 0.965 0.0176 -VJE C1 H11 SINGLE n 1.089 0.0100 0.965 0.0176 -VJE C8 H12 SINGLE n 1.089 0.0100 0.981 0.0161 -VJE C8 H13 SINGLE n 1.089 0.0100 0.981 0.0161 -VJE C6 H14 SINGLE n 1.089 0.0100 0.973 0.0180 -VJE C6 H15 SINGLE n 1.089 0.0100 0.973 0.0180 -VJE C19 H16 SINGLE n 1.089 0.0100 0.970 0.0100 -VJE C19 H17 SINGLE n 1.089 0.0100 0.970 0.0100 +VJE C8 N7 SINGLE n 1.466 0.0100 1.466 0.0100 +VJE C17 N7 SINGLE n 1.361 0.0100 1.361 0.0100 +VJE C25 C24 SINGLE y 1.383 0.0100 1.383 0.0100 +VJE C27 C21 DOUBLE y 1.394 0.0100 1.394 0.0100 +VJE C17 C19 SINGLE n 1.517 0.0117 1.517 0.0117 +VJE C17 O18 DOUBLE n 1.226 0.0100 1.226 0.0100 +VJE C19 S20 SINGLE n 1.794 0.0100 1.794 0.0100 +VJE C24 C22 DOUBLE y 1.384 0.0100 1.384 0.0100 +VJE C21 C22 SINGLE y 1.393 0.0116 1.393 0.0116 +VJE C21 S20 SINGLE n 1.765 0.0100 1.765 0.0100 +VJE C22 CL1 SINGLE n 1.733 0.0100 1.733 0.0100 +VJE C26 H1 SINGLE n 1.085 0.0150 0.942 0.0188 +VJE C25 H2 SINGLE n 1.085 0.0150 0.940 0.0189 +VJE C11 H3 SINGLE n 1.085 0.0150 0.943 0.0163 +VJE C13 H4 SINGLE n 1.085 0.0150 0.943 0.0163 +VJE C10 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +VJE C14 H6 SINGLE n 1.085 0.0150 0.944 0.0143 +VJE C27 H7 SINGLE n 1.085 0.0150 0.936 0.0137 +VJE C24 H8 SINGLE n 1.085 0.0150 0.940 0.0153 +VJE C1 H9 SINGLE n 1.092 0.0100 0.970 0.0138 +VJE C1 H10 SINGLE n 1.092 0.0100 0.970 0.0138 +VJE C1 H11 SINGLE n 1.092 0.0100 0.970 0.0138 +VJE C8 H12 SINGLE n 1.092 0.0100 0.984 0.0179 +VJE C8 H13 SINGLE n 1.092 0.0100 0.984 0.0179 +VJE C6 H14 SINGLE n 1.092 0.0100 0.977 0.0109 +VJE C6 H15 SINGLE n 1.092 0.0100 0.977 0.0109 +VJE C19 H16 SINGLE n 1.092 0.0100 0.973 0.0100 +VJE C19 H17 SINGLE n 1.092 0.0100 0.973 0.0100 loop_ _chem_comp_angle.comp_id @@ -130,83 +181,83 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VJE N16 C15 C12 177.968 1.50 -VJE C25 C26 C27 119.860 1.50 -VJE C25 C26 H1 120.171 1.50 -VJE C27 C26 H1 119.969 1.50 -VJE C26 C25 C24 119.823 1.50 -VJE C26 C25 H2 120.210 1.50 -VJE C24 C25 H2 119.968 1.50 -VJE C12 C11 C10 119.789 1.50 -VJE C12 C11 H3 120.368 1.50 -VJE C10 C11 H3 119.843 1.50 -VJE C12 C13 C14 119.789 1.50 -VJE C12 C13 H4 120.368 1.50 -VJE C14 C13 H4 119.843 1.50 -VJE C11 C10 C9 120.926 1.50 -VJE C11 C10 H5 119.551 1.50 -VJE C9 C10 H5 119.523 1.50 -VJE C13 C14 C9 120.926 1.50 -VJE C13 C14 H6 119.551 1.50 -VJE C9 C14 H6 119.523 1.50 -VJE C26 C27 C21 120.115 1.50 -VJE C26 C27 H7 120.172 1.50 -VJE C21 C27 H7 119.713 1.50 -VJE C25 C24 C22 119.283 1.50 -VJE C25 C24 H8 120.550 1.50 -VJE C22 C24 H8 120.168 1.50 -VJE C15 C12 C11 119.971 1.50 -VJE C15 C12 C13 119.971 1.50 -VJE C11 C12 C13 120.058 1.50 -VJE C10 C9 C14 118.513 1.50 -VJE C10 C9 C8 120.744 1.50 -VJE C14 C9 C8 120.744 1.50 -VJE C27 C21 C22 119.554 1.50 -VJE C27 C21 S20 120.223 2.83 -VJE C22 C21 S20 120.223 2.83 -VJE C24 C22 C21 121.365 1.50 -VJE C24 C22 CL1 118.482 1.50 -VJE C21 C22 CL1 120.153 1.50 -VJE N3 C2 C1 130.302 1.50 -VJE N3 C2 O28 110.677 1.50 -VJE C1 C2 O28 119.022 1.50 -VJE N4 C5 O28 110.677 1.50 -VJE N4 C5 C6 127.678 3.00 -VJE O28 C5 C6 121.646 1.50 -VJE N7 C17 C19 118.458 1.76 -VJE N7 C17 O18 121.953 2.26 -VJE C19 C17 O18 119.589 1.50 -VJE C2 C1 H9 109.606 1.50 -VJE C2 C1 H10 109.606 1.50 -VJE C2 C1 H11 109.606 1.50 -VJE H9 C1 H10 109.215 1.50 -VJE H9 C1 H11 109.215 1.50 -VJE H10 C1 H11 109.215 1.50 -VJE C9 C8 N7 113.064 1.52 -VJE C9 C8 H12 108.961 1.50 -VJE C9 C8 H13 108.961 1.50 -VJE N7 C8 H12 108.852 1.50 -VJE N7 C8 H13 108.852 1.50 -VJE H12 C8 H13 107.928 1.50 -VJE C5 C6 N7 112.515 2.05 -VJE C5 C6 H14 108.233 2.01 -VJE C5 C6 H15 108.233 2.01 -VJE N7 C6 H14 108.746 1.50 -VJE N7 C6 H15 108.746 1.50 -VJE H14 C6 H15 107.966 1.50 -VJE C17 C19 S20 111.968 3.00 -VJE C17 C19 H16 109.591 1.50 -VJE C17 C19 H17 109.591 1.50 -VJE S20 C19 H16 109.066 1.50 -VJE S20 C19 H17 109.066 1.50 -VJE H16 C19 H17 107.945 1.50 -VJE C2 N3 N4 105.976 1.50 -VJE N3 N4 C5 105.976 1.50 -VJE C6 N7 C8 116.601 1.50 -VJE C6 N7 C17 122.067 2.87 -VJE C8 N7 C17 121.331 3.00 -VJE C2 O28 C5 106.695 1.75 -VJE C19 S20 C21 120.000 3.00 +VJE N16 C15 C12 180.000 3.00 +VJE C25 C26 C27 120.307 1.50 +VJE C25 C26 H1 119.948 1.50 +VJE C27 C26 H1 119.745 1.50 +VJE C26 C25 C24 120.299 1.50 +VJE C26 C25 H2 119.984 1.50 +VJE C24 C25 H2 119.718 1.50 +VJE C12 C11 C10 119.763 1.50 +VJE C12 C11 H3 120.357 1.50 +VJE C10 C11 H3 119.880 1.50 +VJE C12 C13 C14 119.763 1.50 +VJE C12 C13 H4 120.357 1.50 +VJE C14 C13 H4 119.880 1.50 +VJE C11 C10 C9 120.913 1.50 +VJE C11 C10 H5 119.557 1.50 +VJE C9 C10 H5 119.530 1.50 +VJE C13 C14 C9 120.913 1.50 +VJE C13 C14 H6 119.557 1.50 +VJE C9 C14 H6 119.530 1.50 +VJE C26 C27 C21 120.519 1.50 +VJE C26 C27 H7 119.989 1.50 +VJE C21 C27 H7 119.492 1.50 +VJE C25 C24 C22 119.763 1.50 +VJE C25 C24 H8 120.302 1.50 +VJE C22 C24 H8 119.935 1.50 +VJE C15 C12 C11 119.957 1.50 +VJE C15 C12 C13 119.957 1.50 +VJE C11 C12 C13 120.087 1.50 +VJE C10 C9 C14 118.562 1.50 +VJE C10 C9 C8 120.719 1.50 +VJE C14 C9 C8 120.719 1.50 +VJE C27 C21 C22 117.468 1.50 +VJE C27 C21 S20 121.839 3.00 +VJE C22 C21 S20 120.693 3.00 +VJE C24 C22 C21 121.646 1.50 +VJE C24 C22 CL1 118.537 1.50 +VJE C21 C22 CL1 119.817 1.50 +VJE N3 C2 C1 129.198 1.50 +VJE N3 C2 O28 111.669 1.50 +VJE C1 C2 O28 119.133 1.50 +VJE N4 C5 O28 110.660 1.50 +VJE N4 C5 C6 128.074 3.00 +VJE O28 C5 C6 121.265 1.50 +VJE N7 C17 C19 118.231 3.00 +VJE N7 C17 O18 121.546 3.00 +VJE C19 C17 O18 120.223 3.00 +VJE C2 C1 H9 109.559 1.50 +VJE C2 C1 H10 109.559 1.50 +VJE C2 C1 H11 109.559 1.50 +VJE H9 C1 H10 109.359 1.50 +VJE H9 C1 H11 109.359 1.50 +VJE H10 C1 H11 109.359 1.50 +VJE C9 C8 N7 113.155 2.48 +VJE C9 C8 H12 108.995 1.50 +VJE C9 C8 H13 108.995 1.50 +VJE N7 C8 H12 108.784 1.50 +VJE N7 C8 H13 108.784 1.50 +VJE H12 C8 H13 107.886 1.50 +VJE C5 C6 N7 111.325 3.00 +VJE C5 C6 H14 108.889 1.50 +VJE C5 C6 H15 108.889 1.50 +VJE N7 C6 H14 108.884 1.50 +VJE N7 C6 H15 108.884 1.50 +VJE H14 C6 H15 107.914 1.50 +VJE C17 C19 S20 111.458 3.00 +VJE C17 C19 H16 109.910 3.00 +VJE C17 C19 H17 109.910 3.00 +VJE S20 C19 H16 109.351 3.00 +VJE S20 C19 H17 109.351 3.00 +VJE H16 C19 H17 108.257 2.28 +VJE C2 N3 N4 105.112 1.50 +VJE N3 N4 C5 105.869 1.50 +VJE C6 N7 C8 116.531 1.50 +VJE C6 N7 C17 121.686 3.00 +VJE C8 N7 C17 121.784 3.00 +VJE C2 O28 C5 106.690 3.00 +VJE C19 S20 C21 102.396 2.69 loop_ _chem_comp_tor.comp_id @@ -218,33 +269,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VJE other_tor_1 N16 C15 C12 C11 90.000 10.0 1 -VJE sp2_sp3_14 C10 C9 C8 N7 -90.000 10.0 6 -VJE const_36 S20 C21 C22 CL1 0.000 10.0 2 -VJE sp2_sp2_5 C27 C21 S20 C19 180.000 5.0 2 -VJE sp2_sp3_1 N3 C2 C1 H9 150.000 10.0 6 -VJE const_42 C1 C2 N3 N4 180.000 10.0 2 -VJE const_53 C1 C2 O28 C5 180.000 10.0 2 -VJE sp2_sp3_8 N4 C5 C6 N7 -90.000 10.0 6 -VJE const_45 C6 C5 N4 N3 180.000 10.0 2 -VJE const_47 C6 C5 O28 C2 180.000 10.0 2 -VJE sp2_sp3_32 N7 C17 C19 S20 120.000 10.0 6 -VJE sp2_sp2_1 C19 C17 N7 C6 180.000 5.0 2 -VJE sp2_sp3_26 C6 N7 C8 C9 120.000 10.0 6 -VJE sp2_sp3_20 C8 N7 C6 C5 120.000 10.0 6 -VJE sp3_sp3_1 C17 C19 S20 C21 180.000 10.0 3 -VJE const_21 C24 C25 C26 C27 0.000 10.0 2 -VJE const_54 C25 C26 C27 C21 0.000 10.0 2 -VJE const_43 C2 N3 N4 C5 0.000 10.0 2 -VJE const_25 C22 C24 C25 C26 0.000 10.0 2 -VJE const_48 C9 C10 C11 C12 0.000 10.0 2 -VJE const_sp2_sp2_2 C10 C11 C12 C15 180.000 5.0 2 -VJE const_sp2_sp2_9 C12 C13 C14 C9 0.000 5.0 2 -VJE const_sp2_sp2_7 C15 C12 C13 C14 180.000 5.0 2 -VJE const_18 C11 C10 C9 C8 180.000 10.0 2 -VJE const_14 C13 C14 C9 C8 180.000 10.0 2 -VJE const_39 S20 C21 C27 C26 180.000 10.0 2 -VJE const_31 CL1 C22 C24 C25 180.000 10.0 2 +VJE sp2_sp3_1 C10 C9 C8 N7 -90.000 20.0 6 +VJE const_0 S20 C21 C22 CL1 0.000 0.0 1 +VJE sp2_sp2_1 C27 C21 S20 C19 180.000 5.0 2 +VJE sp2_sp3_2 N3 C2 C1 H9 150.000 20.0 6 +VJE const_1 C1 C2 N3 N4 180.000 0.0 1 +VJE const_2 C1 C2 O28 C5 180.000 0.0 1 +VJE sp2_sp3_3 N4 C5 C6 N7 -90.000 20.0 6 +VJE const_3 C6 C5 N4 N3 180.000 0.0 1 +VJE const_4 C6 C5 O28 C2 180.000 0.0 1 +VJE sp2_sp3_4 N7 C17 C19 S20 120.000 20.0 6 +VJE sp2_sp2_2 C19 C17 N7 C6 180.000 5.0 2 +VJE sp2_sp3_5 C6 N7 C8 C9 120.000 20.0 6 +VJE sp2_sp3_6 C8 N7 C6 C5 120.000 20.0 6 +VJE sp2_sp3_7 C17 C19 S20 C21 180.000 20.0 3 +VJE const_5 C24 C25 C26 C27 0.000 0.0 1 +VJE const_6 C25 C26 C27 C21 0.000 0.0 1 +VJE const_7 C2 N3 N4 C5 0.000 0.0 1 +VJE const_8 C22 C24 C25 C26 0.000 0.0 1 +VJE const_9 C9 C10 C11 C12 0.000 0.0 1 +VJE const_10 C10 C11 C12 C15 180.000 0.0 1 +VJE const_11 C12 C13 C14 C9 0.000 0.0 1 +VJE const_12 C15 C12 C13 C14 180.000 0.0 1 +VJE const_13 C11 C10 C9 C8 180.000 0.0 1 +VJE const_14 C13 C14 C9 C8 180.000 0.0 1 +VJE const_15 S20 C21 C27 C26 180.000 0.0 1 +VJE const_16 CL1 C22 C24 C25 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -257,12 +307,12 @@ VJE plan-1 C12 0.020 VJE plan-1 C13 0.020 VJE plan-1 C14 0.020 VJE plan-1 C15 0.020 -VJE plan-1 C8 0.020 -VJE plan-1 C9 0.020 -VJE plan-1 H3 0.020 -VJE plan-1 H4 0.020 -VJE plan-1 H5 0.020 -VJE plan-1 H6 0.020 +VJE plan-1 C8 0.020 +VJE plan-1 C9 0.020 +VJE plan-1 H3 0.020 +VJE plan-1 H4 0.020 +VJE plan-1 H5 0.020 +VJE plan-1 H6 0.020 VJE plan-2 C21 0.020 VJE plan-2 C22 0.020 VJE plan-2 C24 0.020 @@ -270,26 +320,49 @@ VJE plan-2 C25 0.020 VJE plan-2 C26 0.020 VJE plan-2 C27 0.020 VJE plan-2 CL1 0.020 -VJE plan-2 H1 0.020 -VJE plan-2 H2 0.020 -VJE plan-2 H7 0.020 -VJE plan-2 H8 0.020 +VJE plan-2 H1 0.020 +VJE plan-2 H2 0.020 +VJE plan-2 H7 0.020 +VJE plan-2 H8 0.020 VJE plan-2 S20 0.020 -VJE plan-3 C1 0.020 -VJE plan-3 C2 0.020 -VJE plan-3 C5 0.020 -VJE plan-3 C6 0.020 -VJE plan-3 N3 0.020 -VJE plan-3 N4 0.020 +VJE plan-3 C1 0.020 +VJE plan-3 C2 0.020 +VJE plan-3 C5 0.020 +VJE plan-3 C6 0.020 +VJE plan-3 N3 0.020 +VJE plan-3 N4 0.020 VJE plan-3 O28 0.020 VJE plan-4 C17 0.020 VJE plan-4 C19 0.020 -VJE plan-4 N7 0.020 +VJE plan-4 N7 0.020 VJE plan-4 O18 0.020 VJE plan-5 C17 0.020 -VJE plan-5 C6 0.020 -VJE plan-5 C8 0.020 -VJE plan-5 N7 0.020 +VJE plan-5 C6 0.020 +VJE plan-5 C8 0.020 +VJE plan-5 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VJE ring-1 C11 YES +VJE ring-1 C13 YES +VJE ring-1 C10 YES +VJE ring-1 C14 YES +VJE ring-1 C12 YES +VJE ring-1 C9 YES +VJE ring-2 C26 YES +VJE ring-2 C25 YES +VJE ring-2 C27 YES +VJE ring-2 C24 YES +VJE ring-2 C21 YES +VJE ring-2 C22 YES +VJE ring-3 C2 YES +VJE ring-3 C5 YES +VJE ring-3 N3 YES +VJE ring-3 N4 YES +VJE ring-3 O28 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -297,19 +370,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -VJE InChI InChI 1.03 InChI=1S/C20H17ClN4O2S/c1-14-23-24-19(27-14)12-25(11-16-8-6-15(10-22)7-9-16)20(26)13-28-18-5-3-2-4-17(18)21/h2-9H,11-13H2,1H3 -VJE InChIKey InChI 1.03 ZOCHVZHQWHVDHH-UHFFFAOYSA-N -VJE SMILES_CANONICAL CACTVS 3.385 Cc1oc(CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl)nn1 -VJE SMILES CACTVS 3.385 Cc1oc(CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl)nn1 -VJE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1nnc(o1)CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl -VJE SMILES "OpenEye OEToolkits" 2.0.7 Cc1nnc(o1)CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl +VJE InChI InChI 1.03 "InChI=1S/C20H17ClN4O2S/c1-14-23-24-19(27-14)12-25(11-16-8-6-15(10-22)7-9-16)20(26)13-28-18-5-3-2-4-17(18)21/h2-9H,11-13H2,1H3" +VJE InChIKey InChI 1.03 ZOCHVZHQWHVDHH-UHFFFAOYSA-N +VJE SMILES_CANONICAL CACTVS 3.385 "Cc1oc(CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl)nn1" +VJE SMILES CACTVS 3.385 "Cc1oc(CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl)nn1" +VJE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nnc(o1)CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl" +VJE SMILES "OpenEye OEToolkits" 2.0.7 "Cc1nnc(o1)CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VJE acedrg 243 "dictionary generator" -VJE acedrg_database 11 "data source" -VJE rdkit 2017.03.2 "Chemoinformatics tool" -VJE refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VJE acedrg 326 "dictionary generator" +VJE acedrg_database 12 "data source" +VJE rdkit 2023.03.3 "Chemoinformatics tool" +VJE servalcat 0.4.120 'optimization tool' diff --git a/v/VK2.cif b/v/VK2.cif index 3246845bb..dfb3e6df2 100644 --- a/v/VK2.cif +++ b/v/VK2.cif @@ -7,143 +7,204 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VK2 VK2 4-[4-[5-[imidazo[1,2-a]pyridin-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methyl-phenyl]-2,5-dimethyl-pyrazole-3-carbonitrile NON-POLYMER 55 33 . +VK2 VK2 "4-[4-[5-[imidazo[1,2-a]pyridin-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methyl-phenyl]-2,5-dimethyl-pyrazole-3-carbonitrile" NON-POLYMER 55 33 . data_comp_VK2 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VK2 C1 C CH2 0 26.987 15.482 20.342 -VK2 C2 C CR6 0 25.951 15.830 19.298 -VK2 C3 C CR16 0 24.591 15.763 19.596 -VK2 N6 N NT 0 23.508 6.284 28.082 -VK2 C7 C CR15 0 25.491 16.950 15.767 -VK2 C8 C CR16 0 26.331 16.225 18.021 -VK2 C9 C CR5 0 26.235 13.785 22.054 -VK2 C10 C CR5 0 25.465 12.629 23.728 -VK2 C11 C CR6 0 25.204 11.431 24.535 -VK2 C12 C CR16 0 25.462 10.164 23.997 -VK2 C13 C CR16 0 25.222 9.013 24.722 -VK2 C14 C CR6 0 24.712 9.082 26.017 -VK2 C15 C CR16 0 24.445 10.335 26.564 -VK2 C16 C CR6 0 24.679 11.511 25.849 -VK2 C19 C CR5 0 25.321 6.747 27.014 -VK2 C20 C CH3 0 26.709 6.521 26.511 -VK2 C21 C CH3 0 22.602 5.500 28.918 -VK2 C22 C CR5 0 23.287 7.507 27.516 -VK2 N7 N NSP 0 21.101 8.856 27.589 -VK2 C23 C CSP 0 22.083 8.241 27.657 -VK2 N5 N NRD5 0 24.758 5.812 27.776 -VK2 C18 C CR5 0 24.443 7.858 26.801 -VK2 C17 C CH3 0 24.361 12.822 26.524 -VK2 O O O2 0 26.186 12.518 22.546 -VK2 N3 N NRD5 0 25.097 13.852 23.910 -VK2 N4 N NRD5 0 25.598 14.615 22.828 -VK2 N N N 0 26.899 14.101 20.825 -VK2 C C CH3 0 27.512 13.078 19.987 -VK2 N2 N NR5 0 25.377 16.541 17.075 -VK2 C6 C CR15 0 24.217 17.115 15.321 -VK2 N1 N NRD5 0 23.296 16.825 16.298 -VK2 C5 C CR56 0 24.009 16.476 17.365 -VK2 C4 C CR16 0 23.623 16.076 18.660 -VK2 H1 H H 0 26.892 16.097 21.100 -VK2 H2 H H 0 27.881 15.623 19.963 -VK2 H3 H H 0 24.326 15.498 20.453 -VK2 H4 H H 0 26.295 17.085 15.289 -VK2 H5 H H 0 27.243 16.277 17.801 -VK2 H6 H H 0 25.807 10.090 23.126 -VK2 H7 H H 0 25.405 8.175 24.340 -VK2 H8 H H 0 24.096 10.389 27.441 -VK2 H9 H H 0 27.206 5.989 27.153 -VK2 H10 H H 0 27.154 7.375 26.390 -VK2 H11 H H 0 26.676 6.053 25.663 -VK2 H12 H H 0 23.086 4.763 29.319 -VK2 H13 H H 0 21.879 5.154 28.374 -VK2 H14 H H 0 22.238 6.065 29.616 -VK2 H15 H H 0 24.076 12.664 27.439 -VK2 H16 H H 0 23.647 13.272 26.045 -VK2 H17 H H 0 25.151 13.386 26.534 -VK2 H18 H H 0 27.497 12.221 20.439 -VK2 H19 H H 0 28.431 13.325 19.798 -VK2 H20 H H 0 27.019 13.010 19.153 -VK2 H21 H H 0 23.975 17.396 14.442 -VK2 H22 H H 0 22.705 16.025 18.879 +VK2 C1 C1 C CH2 0 27.531 15.559 20.390 +VK2 C2 C2 C CR6 0 26.263 15.990 19.681 +VK2 C3 C3 C CR16 0 25.375 16.896 20.270 +VK2 N6 N1 N NH0 0 23.352 6.217 27.476 +VK2 C7 C4 C CR15 0 24.275 15.477 16.537 +VK2 C8 C5 C CR16 0 25.952 15.480 18.415 +VK2 C9 C6 C CR5 0 26.733 13.918 22.003 +VK2 C10 C7 C CR5 0 25.743 12.749 23.559 +VK2 C11 C8 C CR6 0 25.372 11.519 24.282 +VK2 C12 C9 C CR16 0 25.973 10.309 23.902 +VK2 C13 C10 C CR16 0 25.679 9.123 24.547 +VK2 C14 C11 C CR6 0 24.725 9.069 25.560 +VK2 C15 C12 C CR16 0 24.142 10.274 25.949 +VK2 C16 C13 C CR6 0 24.425 11.488 25.330 +VK2 C19 C14 C CR5 0 25.295 6.726 26.633 +VK2 C20 C15 C CH3 0 26.742 6.479 26.345 +VK2 C21 C16 C CH3 0 22.393 5.394 28.199 +VK2 C22 C17 C CR5 0 23.183 7.425 26.901 +VK2 N7 N2 N NSP 0 20.884 8.562 26.919 +VK2 C23 C18 C CSP 0 21.907 8.055 26.910 +VK2 N5 N3 N N20 0 24.644 5.794 27.322 +VK2 C18 C19 C CR5 0 24.405 7.803 26.274 +VK2 C17 C20 C CH3 0 23.695 12.714 25.827 +VK2 O O1 O O 0 26.561 12.635 22.446 +VK2 N3 N4 N N20 0 25.471 13.988 23.792 +VK2 N4 N5 N N20 0 26.100 14.760 22.787 +VK2 N N6 N NH0 0 27.474 14.193 20.923 +VK2 C C21 C CH3 0 28.204 13.118 20.240 +VK2 N2 N7 N NH0 0 24.796 15.843 17.762 +VK2 C6 C22 C CR15 0 23.104 16.138 16.398 +VK2 N1 N8 N N20 0 22.840 16.931 17.500 +VK2 C5 C23 C CR56 0 23.898 16.740 18.344 +VK2 C4 C24 C CR16 0 24.206 17.269 19.619 +VK2 H1 H1 H H 0 27.714 16.180 21.129 +VK2 H2 H2 H H 0 28.286 15.647 19.769 +VK2 H3 H3 H H 0 25.568 17.262 21.119 +VK2 H4 H4 H H 0 24.667 14.882 15.927 +VK2 H5 H5 H H 0 26.534 14.885 17.999 +VK2 H6 H6 H H 0 26.608 10.303 23.208 +VK2 H7 H7 H H 0 26.093 8.332 24.255 +VK2 H8 H8 H H 0 23.511 10.266 26.648 +VK2 H9 H9 H H 0 27.108 5.871 27.004 +VK2 H10 H10 H H 0 27.227 7.318 26.379 +VK2 H11 H11 H H 0 26.834 6.090 25.462 +VK2 H12 H12 H H 0 22.739 4.499 28.302 +VK2 H13 H13 H H 0 21.561 5.353 27.713 +VK2 H14 H14 H H 0 22.234 5.775 29.071 +VK2 H15 H15 H H 0 23.023 12.469 26.486 +VK2 H16 H16 H H 0 23.252 13.153 25.081 +VK2 H17 H17 H H 0 24.328 13.330 26.232 +VK2 H18 H18 H H 0 28.667 13.461 19.454 +VK2 H19 H19 H H 0 27.576 12.428 19.964 +VK2 H20 H20 H H 0 28.855 12.733 20.853 +VK2 H21 H21 H H 0 22.535 16.074 15.650 +VK2 H22 H22 H H 0 23.617 17.871 20.020 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VK2 C1 C(C[6]C[6]2)(NC[5a]C)(H)2 +VK2 C2 C[6](C[6]N[5a,6]H)(C[6]C[6]H)(CHHN){1|H<1>,2|C<3>} +VK2 C3 C[6](C[6]C[5a,6]H)(C[6]C[6]C)(H){1|H<1>,1|N<2>,1|N<3>} +VK2 N6 N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CH3){1|C<3>,1|C<4>} +VK2 C7 C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>} +VK2 C8 C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]C)(H){1|N<2>,2|C<3>,2|H<1>} +VK2 C9 C[5a](N[5a]N[5a])(O[5a]C[5a])(NCC){1|C<3>} +VK2 C10 C[5a](C[6a]C[6a]2)(N[5a]N[5a])(O[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +VK2 C11 C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +VK2 C12 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>} +VK2 C13 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +VK2 C14 C[6a](C[5a]C[5a]2)(C[6a]C[6a]H)2{1|C<2>,1|C<3>,1|H<1>,1|N<2>,1|N<3>,2|C<4>} +VK2 C15 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|H<1>,4|C<3>} +VK2 C16 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CH3){1|H<1>,1|N<2>,1|O<2>,2|C<3>} +VK2 C19 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CH3){1|C<2>,1|C<4>,2|C<3>} +VK2 C20 C(C[5a]C[5a]N[5a])(H)3 +VK2 C21 C(N[5a]C[5a]N[5a])(H)3 +VK2 C22 C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(CN){1|C<4>,2|C<3>} +VK2 N7 N(CC[5a]) +VK2 C23 C(C[5a]C[5a]N[5a])(N) +VK2 N5 N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<2>,1|C<3>} +VK2 C18 C[5a](C[5a]N[5a]C)2(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>} +VK2 C17 C(C[6a]C[6a]2)(H)3 +VK2 O O[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>} +VK2 N3 N[5a](C[5a]C[6a]O[5a])(N[5a]C[5a]){1|N<3>,2|C<3>} +VK2 N4 N[5a](C[5a]O[5a]N)(N[5a]C[5a]){1|C<3>} +VK2 N N(C[5a]N[5a]O[5a])(CC[6]HH)(CH3) +VK2 C C(NC[5a]C)(H)3 +VK2 N2 N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]H){1|C<3>,1|C<4>,2|H<1>} +VK2 C6 C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){2|C<3>} +VK2 N1 N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H){2|C<3>,2|H<1>} +VK2 C5 C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a])(C[6]C[6]H){1|C<3>,4|H<1>} +VK2 C4 C[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]H)(H){1|C<4>,3|C<3>} +VK2 H1 H(CC[6]HN) +VK2 H2 H(CC[6]HN) +VK2 H3 H(C[6]C[6]2) +VK2 H4 H(C[5a]N[5a,6]C[5a]) +VK2 H5 H(C[6]N[5a,6]C[6]) +VK2 H6 H(C[6a]C[6a]2) +VK2 H7 H(C[6a]C[6a]2) +VK2 H8 H(C[6a]C[6a]2) +VK2 H9 H(CC[5a]HH) +VK2 H10 H(CC[5a]HH) +VK2 H11 H(CC[5a]HH) +VK2 H12 H(CN[5a]HH) +VK2 H13 H(CN[5a]HH) +VK2 H14 H(CN[5a]HH) +VK2 H15 H(CC[6a]HH) +VK2 H16 H(CC[6a]HH) +VK2 H17 H(CC[6a]HH) +VK2 H18 H(CHHN) +VK2 H19 H(CHHN) +VK2 H20 H(CHHN) +VK2 H21 H(C[5a]C[5a]N[5a]) +VK2 H22 H(C[6]C[5a,6]C[6]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VK2 C7 C6 DOUBLE y 1.361 0.0100 1.361 0.0100 -VK2 C6 N1 SINGLE y 1.375 0.0100 1.375 0.0100 -VK2 C7 N2 SINGLE y 1.376 0.0100 1.376 0.0100 -VK2 N1 C5 DOUBLE y 1.329 0.0106 1.329 0.0106 -VK2 N2 C5 SINGLE y 1.393 0.0120 1.393 0.0120 -VK2 C8 N2 SINGLE y 1.376 0.0111 1.376 0.0111 -VK2 C5 C4 SINGLE y 1.406 0.0100 1.406 0.0100 -VK2 C2 C8 DOUBLE y 1.376 0.0200 1.376 0.0200 -VK2 C3 C4 DOUBLE y 1.373 0.0166 1.373 0.0166 -VK2 C2 C3 SINGLE y 1.391 0.0107 1.391 0.0107 -VK2 C1 C2 SINGLE n 1.510 0.0100 1.510 0.0100 -VK2 N C SINGLE n 1.453 0.0119 1.453 0.0119 -VK2 C1 N SINGLE n 1.461 0.0115 1.461 0.0115 -VK2 C9 N SINGLE n 1.409 0.0200 1.409 0.0200 -VK2 C9 O SINGLE y 1.358 0.0100 1.358 0.0100 -VK2 C9 N4 DOUBLE y 1.301 0.0200 1.301 0.0200 -VK2 C10 O SINGLE y 1.386 0.0105 1.386 0.0105 -VK2 N3 N4 SINGLE y 1.416 0.0100 1.416 0.0100 -VK2 C10 N3 DOUBLE y 1.289 0.0100 1.289 0.0100 -VK2 C10 C11 SINGLE n 1.458 0.0100 1.458 0.0100 -VK2 C11 C12 DOUBLE y 1.392 0.0100 1.392 0.0100 -VK2 C12 C13 SINGLE y 1.379 0.0100 1.379 0.0100 -VK2 C11 C16 SINGLE y 1.402 0.0100 1.402 0.0100 -VK2 C13 C14 DOUBLE y 1.393 0.0100 1.393 0.0100 -VK2 C16 C17 SINGLE n 1.505 0.0100 1.505 0.0100 -VK2 C15 C16 DOUBLE y 1.389 0.0111 1.389 0.0111 -VK2 C14 C15 SINGLE y 1.391 0.0100 1.391 0.0100 -VK2 C14 C18 SINGLE n 1.478 0.0100 1.478 0.0100 +VK2 C7 C6 DOUBLE y 1.350 0.0100 1.350 0.0100 +VK2 C6 N1 SINGLE y 1.382 0.0100 1.382 0.0100 +VK2 C7 N2 SINGLE y 1.381 0.0132 1.381 0.0132 +VK2 N1 C5 DOUBLE y 1.372 0.0200 1.372 0.0200 +VK2 N2 C5 SINGLE y 1.398 0.0127 1.398 0.0127 +VK2 C8 N2 SINGLE n 1.375 0.0100 1.375 0.0100 +VK2 C5 C4 SINGLE n 1.412 0.0100 1.412 0.0100 +VK2 C2 C8 DOUBLE n 1.385 0.0180 1.385 0.0180 +VK2 C3 C4 DOUBLE n 1.377 0.0174 1.377 0.0174 +VK2 C2 C3 SINGLE n 1.377 0.0195 1.377 0.0195 +VK2 C1 C2 SINGLE n 1.511 0.0110 1.511 0.0110 +VK2 N C SINGLE n 1.453 0.0136 1.453 0.0136 +VK2 C1 N SINGLE n 1.458 0.0100 1.458 0.0100 +VK2 C9 N SINGLE n 1.329 0.0100 1.329 0.0100 +VK2 C9 O SINGLE y 1.362 0.0147 1.362 0.0147 +VK2 C9 N4 DOUBLE y 1.308 0.0187 1.308 0.0187 +VK2 C10 O SINGLE y 1.383 0.0100 1.383 0.0100 +VK2 N3 N4 SINGLE y 1.417 0.0100 1.417 0.0100 +VK2 C10 N3 DOUBLE y 1.289 0.0100 1.289 0.0100 +VK2 C10 C11 SINGLE n 1.463 0.0100 1.463 0.0100 +VK2 C11 C12 DOUBLE y 1.400 0.0100 1.400 0.0100 +VK2 C12 C13 SINGLE y 1.382 0.0100 1.382 0.0100 +VK2 C11 C16 SINGLE y 1.405 0.0100 1.405 0.0100 +VK2 C13 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 +VK2 C16 C17 SINGLE n 1.506 0.0100 1.506 0.0100 +VK2 C15 C16 DOUBLE y 1.387 0.0138 1.387 0.0138 +VK2 C14 C15 SINGLE y 1.392 0.0100 1.392 0.0100 +VK2 C14 C18 SINGLE n 1.477 0.0100 1.477 0.0100 VK2 C22 C18 DOUBLE y 1.408 0.0200 1.408 0.0200 -VK2 C19 C18 SINGLE y 1.425 0.0141 1.425 0.0141 -VK2 N7 C23 TRIPLE n 1.149 0.0200 1.149 0.0200 -VK2 C22 C23 SINGLE n 1.417 0.0100 1.417 0.0100 -VK2 C19 C20 SINGLE n 1.494 0.0100 1.494 0.0100 -VK2 N6 C22 SINGLE y 1.371 0.0122 1.371 0.0122 -VK2 C19 N5 DOUBLE y 1.328 0.0100 1.328 0.0100 -VK2 N6 N5 SINGLE y 1.371 0.0113 1.371 0.0113 -VK2 N6 C21 SINGLE n 1.460 0.0100 1.460 0.0100 -VK2 C1 H1 SINGLE n 1.089 0.0100 0.981 0.0161 -VK2 C1 H2 SINGLE n 1.089 0.0100 0.981 0.0161 -VK2 C3 H3 SINGLE n 1.082 0.0130 0.935 0.0103 -VK2 C7 H4 SINGLE n 1.082 0.0130 0.945 0.0100 -VK2 C8 H5 SINGLE n 1.082 0.0130 0.939 0.0135 -VK2 C12 H6 SINGLE n 1.082 0.0130 0.941 0.0147 -VK2 C13 H7 SINGLE n 1.082 0.0130 0.939 0.0154 -VK2 C15 H8 SINGLE n 1.082 0.0130 0.946 0.0200 -VK2 C20 H9 SINGLE n 1.089 0.0100 0.970 0.0153 -VK2 C20 H10 SINGLE n 1.089 0.0100 0.970 0.0153 -VK2 C20 H11 SINGLE n 1.089 0.0100 0.970 0.0153 -VK2 C21 H12 SINGLE n 1.089 0.0100 0.969 0.0184 -VK2 C21 H13 SINGLE n 1.089 0.0100 0.969 0.0184 -VK2 C21 H14 SINGLE n 1.089 0.0100 0.969 0.0184 -VK2 C17 H15 SINGLE n 1.089 0.0100 0.971 0.0135 -VK2 C17 H16 SINGLE n 1.089 0.0100 0.971 0.0135 -VK2 C17 H17 SINGLE n 1.089 0.0100 0.971 0.0135 -VK2 C H18 SINGLE n 1.089 0.0100 0.971 0.0181 -VK2 C H19 SINGLE n 1.089 0.0100 0.971 0.0181 -VK2 C H20 SINGLE n 1.089 0.0100 0.971 0.0181 -VK2 C6 H21 SINGLE n 1.082 0.0130 0.954 0.0200 -VK2 C4 H22 SINGLE n 1.082 0.0130 0.945 0.0200 +VK2 C19 C18 SINGLE y 1.425 0.0149 1.425 0.0149 +VK2 N7 C23 TRIPLE n 1.141 0.0100 1.141 0.0100 +VK2 C22 C23 SINGLE n 1.422 0.0100 1.422 0.0100 +VK2 C19 C20 SINGLE n 1.493 0.0100 1.493 0.0100 +VK2 N6 C22 SINGLE y 1.350 0.0111 1.350 0.0111 +VK2 C19 N5 DOUBLE y 1.329 0.0100 1.329 0.0100 +VK2 N6 N5 SINGLE y 1.370 0.0162 1.370 0.0162 +VK2 N6 C21 SINGLE n 1.455 0.0100 1.455 0.0100 +VK2 C1 H1 SINGLE n 1.092 0.0100 0.982 0.0100 +VK2 C1 H2 SINGLE n 1.092 0.0100 0.982 0.0100 +VK2 C3 H3 SINGLE n 1.085 0.0150 0.943 0.0188 +VK2 C7 H4 SINGLE n 1.085 0.0150 0.938 0.0168 +VK2 C8 H5 SINGLE n 1.085 0.0150 0.930 0.0100 +VK2 C12 H6 SINGLE n 1.085 0.0150 0.941 0.0149 +VK2 C13 H7 SINGLE n 1.085 0.0150 0.941 0.0128 +VK2 C15 H8 SINGLE n 1.085 0.0150 0.945 0.0171 +VK2 C20 H9 SINGLE n 1.092 0.0100 0.969 0.0140 +VK2 C20 H10 SINGLE n 1.092 0.0100 0.969 0.0140 +VK2 C20 H11 SINGLE n 1.092 0.0100 0.969 0.0140 +VK2 C21 H12 SINGLE n 1.092 0.0100 0.965 0.0145 +VK2 C21 H13 SINGLE n 1.092 0.0100 0.965 0.0145 +VK2 C21 H14 SINGLE n 1.092 0.0100 0.965 0.0145 +VK2 C17 H15 SINGLE n 1.092 0.0100 0.972 0.0144 +VK2 C17 H16 SINGLE n 1.092 0.0100 0.972 0.0144 +VK2 C17 H17 SINGLE n 1.092 0.0100 0.972 0.0144 +VK2 C H18 SINGLE n 1.092 0.0100 0.973 0.0189 +VK2 C H19 SINGLE n 1.092 0.0100 0.973 0.0189 +VK2 C H20 SINGLE n 1.092 0.0100 0.973 0.0189 +VK2 C6 H21 SINGLE n 1.085 0.0150 0.942 0.0173 +VK2 C4 H22 SINGLE n 1.085 0.0150 0.933 0.0106 loop_ _chem_comp_angle.comp_id @@ -152,105 +213,105 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VK2 C2 C1 N 113.852 1.59 -VK2 C2 C1 H1 109.005 1.50 -VK2 C2 C1 H2 109.005 1.50 -VK2 N C1 H1 108.777 1.50 -VK2 N C1 H2 108.777 1.50 -VK2 H1 C1 H2 107.778 1.50 -VK2 C8 C2 C3 119.014 1.74 -VK2 C8 C2 C1 120.449 1.50 -VK2 C3 C2 C1 120.536 1.50 -VK2 C4 C3 C2 121.836 1.50 -VK2 C4 C3 H3 119.102 1.50 -VK2 C2 C3 H3 119.062 1.50 -VK2 C22 N6 N5 111.346 1.50 -VK2 C22 N6 C21 124.795 3.00 -VK2 N5 N6 C21 118.244 2.18 -VK2 C6 C7 N2 105.800 1.50 -VK2 C6 C7 H4 127.790 1.50 -VK2 N2 C7 H4 126.410 1.50 -VK2 N2 C8 C2 120.410 1.50 -VK2 N2 C8 H5 119.946 1.50 -VK2 C2 C8 H5 119.644 1.50 -VK2 N C9 O 121.354 1.55 -VK2 N C9 N4 126.962 2.98 -VK2 O C9 N4 111.685 1.50 -VK2 O C10 N3 111.286 1.50 -VK2 O C10 C11 119.325 1.50 -VK2 N3 C10 C11 129.390 1.50 -VK2 C10 C11 C12 120.694 1.50 -VK2 C10 C11 C16 120.037 1.52 -VK2 C12 C11 C16 119.269 1.50 -VK2 C11 C12 C13 120.793 1.50 -VK2 C11 C12 H6 119.602 1.50 -VK2 C13 C12 H6 119.605 1.50 -VK2 C12 C13 C14 120.997 1.50 -VK2 C12 C13 H7 119.558 1.50 -VK2 C14 C13 H7 119.445 1.50 -VK2 C13 C14 C15 119.138 1.50 -VK2 C13 C14 C18 120.431 1.50 -VK2 C15 C14 C18 120.431 1.50 -VK2 C16 C15 C14 120.678 1.50 -VK2 C16 C15 H8 119.458 1.50 -VK2 C14 C15 H8 119.864 1.50 -VK2 C11 C16 C17 121.004 1.50 -VK2 C11 C16 C15 119.125 1.50 -VK2 C17 C16 C15 119.871 1.50 -VK2 C18 C19 C20 130.426 2.46 -VK2 C18 C19 N5 110.381 1.50 -VK2 C20 C19 N5 119.193 1.50 -VK2 C19 C20 H9 109.591 1.50 -VK2 C19 C20 H10 109.591 1.50 -VK2 C19 C20 H11 109.591 1.50 -VK2 H9 C20 H10 109.354 1.50 -VK2 H9 C20 H11 109.354 1.50 -VK2 H10 C20 H11 109.354 1.50 -VK2 N6 C21 H12 109.462 1.50 -VK2 N6 C21 H13 109.462 1.50 -VK2 N6 C21 H14 109.462 1.50 -VK2 H12 C21 H13 109.466 1.50 -VK2 H12 C21 H14 109.466 1.50 -VK2 H13 C21 H14 109.466 1.50 -VK2 C18 C22 C23 127.561 2.00 -VK2 C18 C22 N6 108.685 2.05 -VK2 C23 C22 N6 123.754 1.50 -VK2 N7 C23 C22 178.257 1.50 -VK2 C19 N5 N6 104.676 1.50 -VK2 C14 C18 C22 130.087 2.80 -VK2 C14 C18 C19 126.897 1.78 -VK2 C22 C18 C19 103.016 1.50 -VK2 C16 C17 H15 109.688 1.50 -VK2 C16 C17 H16 109.688 1.50 -VK2 C16 C17 H17 109.688 1.50 -VK2 H15 C17 H16 109.348 1.50 -VK2 H15 C17 H17 109.348 1.50 -VK2 H16 C17 H17 109.348 1.50 -VK2 C9 O C10 104.140 1.50 -VK2 N4 N3 C10 106.813 1.50 -VK2 C9 N4 N3 106.076 1.50 -VK2 C N C1 117.815 1.50 -VK2 C N C9 121.428 1.65 -VK2 C1 N C9 120.757 2.32 -VK2 N C H18 109.463 1.50 -VK2 N C H19 109.463 1.50 -VK2 N C H20 109.463 1.50 -VK2 H18 C H19 109.475 1.50 -VK2 H18 C H20 109.475 1.50 -VK2 H19 C H20 109.475 1.50 -VK2 C7 N2 C5 106.854 1.50 -VK2 C7 N2 C8 131.750 1.70 -VK2 C5 N2 C8 121.396 1.50 -VK2 C7 C6 N1 111.924 1.50 -VK2 C7 C6 H21 125.073 2.53 -VK2 N1 C6 H21 123.003 2.85 -VK2 C6 N1 C5 105.287 1.50 -VK2 N1 C5 N2 110.135 1.50 -VK2 N1 C5 C4 131.889 1.50 -VK2 N2 C5 C4 117.976 1.50 -VK2 C5 C4 C3 119.368 1.50 -VK2 C5 C4 H22 119.802 1.50 -VK2 C3 C4 H22 120.829 1.50 +VK2 C2 C1 N 114.263 3.00 +VK2 C2 C1 H1 108.800 1.50 +VK2 C2 C1 H2 108.800 1.50 +VK2 N C1 H1 108.765 1.50 +VK2 N C1 H2 108.765 1.50 +VK2 H1 C1 H2 107.875 3.00 +VK2 C8 C2 C3 118.755 1.71 +VK2 C8 C2 C1 120.692 3.00 +VK2 C3 C2 C1 120.553 2.43 +VK2 C4 C3 C2 120.228 1.50 +VK2 C4 C3 H3 119.776 1.50 +VK2 C2 C3 H3 119.996 1.50 +VK2 C22 N6 N5 109.585 1.67 +VK2 C22 N6 C21 129.753 1.50 +VK2 N5 N6 C21 120.662 1.50 +VK2 C6 C7 N2 106.390 1.50 +VK2 C6 C7 H4 127.578 2.73 +VK2 N2 C7 H4 126.032 1.50 +VK2 N2 C8 C2 120.608 2.59 +VK2 N2 C8 H5 119.809 3.00 +VK2 C2 C8 H5 119.583 1.73 +VK2 N C9 O 121.228 1.50 +VK2 N C9 N4 127.369 3.00 +VK2 O C9 N4 111.403 1.50 +VK2 O C10 N3 111.797 1.50 +VK2 O C10 C11 117.738 1.73 +VK2 N3 C10 C11 130.464 1.50 +VK2 C10 C11 C12 119.176 1.93 +VK2 C10 C11 C16 121.770 1.50 +VK2 C12 C11 C16 119.054 1.50 +VK2 C11 C12 C13 120.483 1.50 +VK2 C11 C12 H6 119.669 1.50 +VK2 C13 C12 H6 119.847 1.50 +VK2 C12 C13 C14 120.669 1.50 +VK2 C12 C13 H7 119.693 1.50 +VK2 C14 C13 H7 119.638 1.50 +VK2 C13 C14 C15 118.737 1.50 +VK2 C13 C14 C18 120.642 1.50 +VK2 C15 C14 C18 120.621 1.66 +VK2 C16 C15 C14 122.071 1.50 +VK2 C16 C15 H8 118.794 1.50 +VK2 C14 C15 H8 119.134 1.50 +VK2 C11 C16 C17 121.913 1.50 +VK2 C11 C16 C15 118.985 1.50 +VK2 C17 C16 C15 119.102 2.01 +VK2 C18 C19 C20 129.969 2.12 +VK2 C18 C19 N5 110.396 1.59 +VK2 C20 C19 N5 119.635 1.50 +VK2 C19 C20 H9 109.473 1.50 +VK2 C19 C20 H10 109.473 1.50 +VK2 C19 C20 H11 109.473 1.50 +VK2 H9 C20 H10 109.316 1.72 +VK2 H9 C20 H11 109.316 1.72 +VK2 H10 C20 H11 109.316 1.72 +VK2 N6 C21 H12 109.773 3.00 +VK2 N6 C21 H13 109.773 3.00 +VK2 N6 C21 H14 109.773 3.00 +VK2 H12 C21 H13 109.386 2.49 +VK2 H12 C21 H14 109.386 2.49 +VK2 H13 C21 H14 109.386 2.49 +VK2 C18 C22 C23 128.069 3.00 +VK2 C18 C22 N6 107.975 1.50 +VK2 C23 C22 N6 123.957 3.00 +VK2 N7 C23 C22 180.000 3.00 +VK2 C19 N5 N6 105.766 1.50 +VK2 C14 C18 C22 127.464 3.00 +VK2 C14 C18 C19 126.258 1.50 +VK2 C22 C18 C19 106.279 3.00 +VK2 C16 C17 H15 109.714 1.50 +VK2 C16 C17 H16 109.714 1.50 +VK2 C16 C17 H17 109.714 1.50 +VK2 H15 C17 H16 109.334 1.91 +VK2 H15 C17 H17 109.334 1.91 +VK2 H16 C17 H17 109.334 1.91 +VK2 C9 O C10 103.719 1.50 +VK2 N4 N3 C10 107.120 1.50 +VK2 C9 N4 N3 105.960 2.50 +VK2 C N C1 117.056 3.00 +VK2 C N C9 121.386 2.26 +VK2 C1 N C9 121.558 2.55 +VK2 N C H18 109.468 1.50 +VK2 N C H19 109.468 1.50 +VK2 N C H20 109.468 1.50 +VK2 H18 C H19 109.488 1.50 +VK2 H18 C H20 109.488 1.50 +VK2 H19 C H20 109.488 1.50 +VK2 C7 N2 C5 107.412 1.50 +VK2 C7 N2 C8 131.138 1.99 +VK2 C5 N2 C8 121.451 1.50 +VK2 C7 C6 N1 110.836 1.50 +VK2 C7 C6 H21 125.083 2.11 +VK2 N1 C6 H21 124.081 2.17 +VK2 C6 N1 C5 105.526 1.70 +VK2 N1 C5 N2 109.837 1.55 +VK2 N1 C5 C4 130.728 3.00 +VK2 N2 C5 C4 119.435 3.00 +VK2 C5 C4 C3 119.523 1.50 +VK2 C5 C4 H22 119.883 1.50 +VK2 C3 C4 H22 120.595 1.50 loop_ _chem_comp_tor.comp_id @@ -262,95 +323,137 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VK2 sp2_sp3_2 C8 C2 C1 N -90.000 10.0 6 -VK2 sp2_sp3_14 C N C1 C2 120.000 10.0 6 -VK2 const_16 C12 C13 C14 C15 0.000 10.0 2 -VK2 const_20 C13 C14 C15 C16 0.000 10.0 2 -VK2 sp2_sp2_9 C13 C14 C18 C22 180.000 5.0 2 -VK2 const_25 C14 C15 C16 C17 180.000 10.0 2 -VK2 sp2_sp3_19 C11 C16 C17 H15 150.000 10.0 6 -VK2 sp2_sp3_25 C18 C19 C20 H9 150.000 10.0 6 -VK2 const_41 C20 C19 N5 N6 180.000 10.0 2 -VK2 const_39 C14 C18 C19 C20 0.000 10.0 2 -VK2 other_tor_1 N7 C23 C22 C18 90.000 10.0 1 -VK2 const_35 C14 C18 C22 C23 0.000 10.0 2 -VK2 const_76 C1 C2 C3 C4 180.000 10.0 2 -VK2 const_44 C1 C2 C8 N2 180.000 10.0 2 -VK2 const_sp2_sp2_7 C10 N3 N4 C9 0.000 5.0 2 -VK2 sp2_sp3_7 C1 N C H18 0.000 10.0 6 -VK2 const_50 N1 C5 N2 C7 0.000 10.0 2 -VK2 const_66 C7 C6 N1 C5 0.000 10.0 2 -VK2 const_58 C2 C3 C4 C5 0.000 10.0 2 -VK2 const_68 N2 C5 N1 C6 0.000 10.0 2 -VK2 const_55 C3 C4 C5 N1 180.000 10.0 2 -VK2 sp2_sp3_31 C22 N6 C21 H12 150.000 10.0 6 -VK2 const_31 C23 C22 N6 C21 0.000 10.0 2 -VK2 const_85 C19 N5 N6 C21 180.000 10.0 2 -VK2 const_70 C6 C7 N2 C5 0.000 10.0 2 -VK2 const_62 N1 C6 C7 N2 0.000 10.0 2 -VK2 const_47 C2 C8 N2 C7 180.000 10.0 2 -VK2 const_sp2_sp2_2 N C9 O C10 180.000 5.0 2 -VK2 const_79 N C9 N4 N3 180.000 10.0 2 -VK2 sp2_sp2_2 O C9 N C 0.000 5.0 2 -VK2 const_sp2_sp2_3 N3 C10 O C9 0.000 5.0 2 -VK2 const_sp2_sp2_5 O C10 N3 N4 0.000 5.0 2 -VK2 sp2_sp2_5 O C10 C11 C12 180.000 5.0 2 -VK2 const_83 C10 C11 C16 C17 0.000 10.0 2 -VK2 const_10 C10 C11 C12 C13 180.000 10.0 2 -VK2 const_12 C11 C12 C13 C14 0.000 10.0 2 +VK2 sp2_sp3_1 C8 C2 C1 N -90.000 20.0 6 +VK2 sp2_sp3_2 C N C1 C2 120.000 20.0 6 +VK2 const_0 C12 C13 C14 C15 0.000 0.0 1 +VK2 const_1 C13 C14 C15 C16 0.000 0.0 1 +VK2 sp2_sp2_1 C13 C14 C18 C22 180.000 5.0 2 +VK2 const_2 C14 C15 C16 C17 180.000 0.0 1 +VK2 sp2_sp3_3 C11 C16 C17 H15 150.000 20.0 6 +VK2 sp2_sp3_4 C18 C19 C20 H9 150.000 20.0 6 +VK2 const_3 C20 C19 N5 N6 180.000 0.0 1 +VK2 const_4 C14 C18 C19 C20 0.000 0.0 1 +VK2 const_5 C14 C18 C22 C23 0.000 0.0 1 +VK2 sp2_sp2_2 C1 C2 C3 C4 180.000 5.0 1 +VK2 sp2_sp2_3 C1 C2 C8 N2 180.000 5.0 1 +VK2 const_6 C10 N3 N4 C9 0.000 0.0 1 +VK2 sp2_sp3_5 C1 N C H18 0.000 20.0 6 +VK2 const_7 N1 C5 N2 C7 0.000 0.0 1 +VK2 const_8 C7 C6 N1 C5 0.000 0.0 1 +VK2 sp2_sp2_4 C2 C3 C4 C5 0.000 5.0 1 +VK2 const_9 N2 C5 N1 C6 0.000 0.0 1 +VK2 sp2_sp2_5 C3 C4 C5 N1 180.000 5.0 1 +VK2 sp2_sp3_6 C22 N6 C21 H12 150.000 20.0 6 +VK2 const_10 C23 C22 N6 C21 0.000 0.0 1 +VK2 const_11 C19 N5 N6 C21 180.000 0.0 1 +VK2 const_12 C6 C7 N2 C5 0.000 0.0 1 +VK2 const_13 N1 C6 C7 N2 0.000 0.0 1 +VK2 sp2_sp2_6 C2 C8 N2 C7 180.000 5.0 1 +VK2 const_14 N C9 O C10 180.000 0.0 1 +VK2 const_15 N C9 N4 N3 180.000 0.0 1 +VK2 sp2_sp2_7 O C9 N C 0.000 5.0 2 +VK2 const_16 N3 C10 O C9 0.000 0.0 1 +VK2 const_17 O C10 N3 N4 0.000 0.0 1 +VK2 sp2_sp2_8 O C10 C11 C12 180.000 5.0 2 +VK2 const_18 C10 C11 C16 C17 0.000 0.0 1 +VK2 const_19 C10 C11 C12 C13 180.000 0.0 1 +VK2 const_20 C11 C12 C13 C14 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -VK2 plan-1 C1 0.020 -VK2 plan-1 C2 0.020 -VK2 plan-1 C3 0.020 -VK2 plan-1 C4 0.020 -VK2 plan-1 C5 0.020 -VK2 plan-1 C6 0.020 -VK2 plan-1 C7 0.020 -VK2 plan-1 C8 0.020 -VK2 plan-1 H21 0.020 -VK2 plan-1 H22 0.020 -VK2 plan-1 H3 0.020 -VK2 plan-1 H4 0.020 -VK2 plan-1 H5 0.020 -VK2 plan-1 N1 0.020 -VK2 plan-1 N2 0.020 -VK2 plan-2 C10 0.020 -VK2 plan-2 C11 0.020 -VK2 plan-2 C12 0.020 -VK2 plan-2 C13 0.020 +VK2 plan-1 C10 0.020 +VK2 plan-1 C11 0.020 +VK2 plan-1 C12 0.020 +VK2 plan-1 C13 0.020 +VK2 plan-1 C14 0.020 +VK2 plan-1 C15 0.020 +VK2 plan-1 C16 0.020 +VK2 plan-1 C17 0.020 +VK2 plan-1 C18 0.020 +VK2 plan-1 H6 0.020 +VK2 plan-1 H7 0.020 +VK2 plan-1 H8 0.020 VK2 plan-2 C14 0.020 -VK2 plan-2 C15 0.020 -VK2 plan-2 C16 0.020 -VK2 plan-2 C17 0.020 VK2 plan-2 C18 0.020 -VK2 plan-2 H6 0.020 -VK2 plan-2 H7 0.020 -VK2 plan-2 H8 0.020 -VK2 plan-3 C14 0.020 -VK2 plan-3 C18 0.020 -VK2 plan-3 C19 0.020 -VK2 plan-3 C20 0.020 -VK2 plan-3 C21 0.020 -VK2 plan-3 C22 0.020 -VK2 plan-3 C23 0.020 -VK2 plan-3 N5 0.020 -VK2 plan-3 N6 0.020 -VK2 plan-4 C10 0.020 -VK2 plan-4 C11 0.020 -VK2 plan-4 C9 0.020 -VK2 plan-4 N 0.020 -VK2 plan-4 N3 0.020 -VK2 plan-4 N4 0.020 -VK2 plan-4 O 0.020 -VK2 plan-5 C 0.020 -VK2 plan-5 C1 0.020 -VK2 plan-5 C9 0.020 -VK2 plan-5 N 0.020 +VK2 plan-2 C19 0.020 +VK2 plan-2 C20 0.020 +VK2 plan-2 C21 0.020 +VK2 plan-2 C22 0.020 +VK2 plan-2 C23 0.020 +VK2 plan-2 N5 0.020 +VK2 plan-2 N6 0.020 +VK2 plan-3 C10 0.020 +VK2 plan-3 C11 0.020 +VK2 plan-3 C9 0.020 +VK2 plan-3 N 0.020 +VK2 plan-3 N3 0.020 +VK2 plan-3 N4 0.020 +VK2 plan-3 O 0.020 +VK2 plan-4 C4 0.020 +VK2 plan-4 C5 0.020 +VK2 plan-4 C6 0.020 +VK2 plan-4 C7 0.020 +VK2 plan-4 C8 0.020 +VK2 plan-4 H21 0.020 +VK2 plan-4 H4 0.020 +VK2 plan-4 N1 0.020 +VK2 plan-4 N2 0.020 +VK2 plan-5 C1 0.020 +VK2 plan-5 C2 0.020 +VK2 plan-5 C3 0.020 +VK2 plan-5 C8 0.020 +VK2 plan-6 C2 0.020 +VK2 plan-6 C3 0.020 +VK2 plan-6 C4 0.020 +VK2 plan-6 H3 0.020 +VK2 plan-7 C2 0.020 +VK2 plan-7 C8 0.020 +VK2 plan-7 H5 0.020 +VK2 plan-7 N2 0.020 +VK2 plan-8 C 0.020 +VK2 plan-8 C1 0.020 +VK2 plan-8 C9 0.020 +VK2 plan-8 N 0.020 +VK2 plan-9 C3 0.020 +VK2 plan-9 C4 0.020 +VK2 plan-9 C5 0.020 +VK2 plan-9 H22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VK2 ring-1 C11 YES +VK2 ring-1 C12 YES +VK2 ring-1 C13 YES +VK2 ring-1 C14 YES +VK2 ring-1 C15 YES +VK2 ring-1 C16 YES +VK2 ring-2 N6 YES +VK2 ring-2 C19 YES +VK2 ring-2 C22 YES +VK2 ring-2 N5 YES +VK2 ring-2 C18 YES +VK2 ring-3 C2 NO +VK2 ring-3 C3 NO +VK2 ring-3 C8 NO +VK2 ring-3 N2 NO +VK2 ring-3 C5 NO +VK2 ring-3 C4 NO +VK2 ring-4 C9 YES +VK2 ring-4 C10 YES +VK2 ring-4 O YES +VK2 ring-4 N3 YES +VK2 ring-4 N4 YES +VK2 ring-5 C7 YES +VK2 ring-5 N2 YES +VK2 ring-5 C6 YES +VK2 ring-5 N1 YES +VK2 ring-5 C5 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -358,19 +461,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -VK2 InChI InChI 1.03 InChI=1S/C24H22N8O/c1-15-11-18(22-16(2)29-31(4)20(22)12-25)6-7-19(15)23-27-28-24(33-23)30(3)13-17-5-8-21-26-9-10-32(21)14-17/h5-11,14H,13H2,1-4H3 -VK2 InChIKey InChI 1.03 LOJVVUQLHLHRMD-UHFFFAOYSA-N -VK2 SMILES_CANONICAL CACTVS 3.385 CN(Cc1ccc2nccn2c1)c3oc(nn3)c4ccc(cc4C)c5c(C)nn(C)c5C#N -VK2 SMILES CACTVS 3.385 CN(Cc1ccc2nccn2c1)c3oc(nn3)c4ccc(cc4C)c5c(C)nn(C)c5C#N -VK2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1cc(ccc1c2nnc(o2)N(C)Cc3ccc4nccn4c3)c5c(nn(c5C#N)C)C -VK2 SMILES "OpenEye OEToolkits" 2.0.7 Cc1cc(ccc1c2nnc(o2)N(C)Cc3ccc4nccn4c3)c5c(nn(c5C#N)C)C +VK2 InChI InChI 1.03 "InChI=1S/C24H22N8O/c1-15-11-18(22-16(2)29-31(4)20(22)12-25)6-7-19(15)23-27-28-24(33-23)30(3)13-17-5-8-21-26-9-10-32(21)14-17/h5-11,14H,13H2,1-4H3" +VK2 InChIKey InChI 1.03 LOJVVUQLHLHRMD-UHFFFAOYSA-N +VK2 SMILES_CANONICAL CACTVS 3.385 "CN(Cc1ccc2nccn2c1)c3oc(nn3)c4ccc(cc4C)c5c(C)nn(C)c5C#N" +VK2 SMILES CACTVS 3.385 "CN(Cc1ccc2nccn2c1)c3oc(nn3)c4ccc(cc4C)c5c(C)nn(C)c5C#N" +VK2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1c2nnc(o2)N(C)Cc3ccc4nccn4c3)c5c(nn(c5C#N)C)C" +VK2 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1c2nnc(o2)N(C)Cc3ccc4nccn4c3)c5c(nn(c5C#N)C)C" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VK2 acedrg 243 "dictionary generator" -VK2 acedrg_database 11 "data source" -VK2 rdkit 2017.03.2 "Chemoinformatics tool" -VK2 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VK2 acedrg 326 "dictionary generator" +VK2 acedrg_database 12 "data source" +VK2 rdkit 2023.03.3 "Chemoinformatics tool" +VK2 servalcat 0.4.120 'optimization tool' diff --git a/v/VK7.cif b/v/VK7.cif index 86f8ee439..b5e59cbcf 100644 --- a/v/VK7.cif +++ b/v/VK7.cif @@ -13,169 +13,246 @@ data_comp_VK7 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VK7 C1 C CR6 0 -23.657 -9.286 -25.324 -VK7 C2 C CR6 0 -23.794 -9.688 -23.968 -VK7 C3 C CR16 0 -24.284 -8.738 -23.068 -VK7 C4 C CR66 0 -24.611 -7.432 -23.452 -VK7 C5 C CR66 0 -24.454 -7.047 -24.789 -VK7 C6 C CR16 0 -23.978 -7.984 -25.709 -VK7 C7 C CH2 0 -25.105 -6.461 -22.413 -VK7 C8 C CH2 0 -24.668 -5.038 -22.732 -VK7 C9 C CH1 0 -25.229 -4.641 -24.098 -VK7 C10 C CT 0 -24.822 -5.626 -25.250 -VK7 C12 C CR6 0 -27.403 -6.829 -25.683 -VK7 C13 C CR16 0 -28.373 -6.306 -24.836 -VK7 S11 S S3 0 -26.220 -5.749 -26.432 -VK7 C14 C CR16 0 -29.296 -7.154 -24.238 -VK7 C15 C CR6 0 -29.217 -8.499 -24.500 -VK7 C16 C CR16 0 -28.266 -9.044 -25.326 -VK7 C17 C CR16 0 -27.345 -8.198 -25.927 -VK7 F18 F F 0 -30.123 -9.329 -23.915 -VK7 O19 O O 0 -25.770 -6.367 -27.650 -VK7 O20 O O 0 -26.824 -4.448 -26.537 -VK7 C21 C CT 0 -23.474 -11.108 -23.487 -VK7 N22 N NR5 0 -24.763 -3.302 -24.530 -VK7 C23 C CH2 0 -23.626 -4.916 -25.897 -VK7 C24 C CH2 0 -23.887 -3.427 -25.711 -VK7 C25 C C 0 -25.111 -2.123 -23.935 -VK7 O26 O O 0 -25.913 -2.127 -23.007 -VK7 C27 C CH1 0 -24.482 -0.810 -24.379 -VK7 C28 C CH2 0 -23.258 -0.493 -23.519 -VK7 C29 C CH2 0 -22.626 0.841 -23.903 -VK7 C30 C CH1 0 -23.637 1.986 -23.854 -VK7 C31 C CH2 0 -24.843 1.670 -24.730 -VK7 C32 C CH2 0 -25.491 0.347 -24.339 -VK7 C33 C C 0 -23.030 3.353 -24.170 -VK7 O34 O O 0 -23.652 4.336 -23.851 -VK7 O35 O OC -1 -21.957 3.402 -24.727 -VK7 C36 C CT 0 -24.740 -12.011 -23.639 -VK7 F37 F F 0 -24.471 -13.272 -23.307 -VK7 F38 F F 0 -25.186 -12.010 -24.893 -VK7 F39 F F 0 -25.724 -11.579 -22.854 -VK7 F40 F F 0 -21.907 -10.358 -21.851 -VK7 F41 F F 0 -22.291 -12.475 -21.925 -VK7 F42 F F 0 -23.769 -11.148 -21.106 -VK7 C43 C CSP 0 -23.176 -10.189 -26.340 -VK7 N44 N NSP 0 -22.802 -10.881 -27.178 -VK7 C45 C CT 0 -22.850 -11.274 -22.062 -VK7 F46 F F 0 -22.570 -11.684 -24.275 -VK7 H47 H H 0 -24.393 -8.974 -22.164 -VK7 H48 H H 0 -23.874 -7.736 -26.613 -VK7 H50 H H 0 -24.755 -6.719 -21.536 -VK7 H49 H H 0 -26.082 -6.500 -22.375 -VK7 H51 H H 0 -23.689 -4.988 -22.742 -VK7 H52 H H 0 -24.999 -4.430 -22.040 -VK7 H53 H H 0 -26.211 -4.634 -23.973 -VK7 H54 H H 0 -28.410 -5.380 -24.666 -VK7 H55 H H 0 -29.961 -6.815 -23.667 -VK7 H56 H H 0 -28.243 -9.971 -25.485 -VK7 H57 H H 0 -26.683 -8.554 -26.495 -VK7 H58 H H 0 -23.562 -5.140 -26.847 -VK7 H59 H H 0 -22.792 -5.177 -25.456 -VK7 H61 H H 0 -23.041 -2.941 -25.563 -VK7 H60 H H 0 -24.330 -3.043 -26.506 -VK7 H62 H H 0 -24.181 -0.895 -25.312 -VK7 H64 H H 0 -23.523 -0.464 -22.578 -VK7 H63 H H 0 -22.596 -1.205 -23.623 -VK7 H1 H H 0 -22.258 0.771 -24.807 -VK7 H2 H H 0 -21.887 1.036 -23.292 -VK7 H3 H H 0 -23.968 2.025 -22.928 -VK7 H4 H H 0 -24.560 1.627 -25.665 -VK7 H5 H H 0 -25.500 2.389 -24.647 -VK7 H71 H H 0 -25.860 0.429 -23.437 -VK7 H70 H H 0 -26.230 0.156 -24.951 +VK7 C1 C1 C CR6 0 -23.512 -9.338 -25.044 +VK7 C2 C2 C CR6 0 -23.839 -9.697 -23.718 +VK7 C3 C3 C CR16 0 -24.464 -8.730 -22.935 +VK7 C4 C4 C CR66 0 -24.735 -7.441 -23.399 +VK7 C5 C5 C CR66 0 -24.393 -7.087 -24.712 +VK7 C6 C6 C CR16 0 -23.778 -8.053 -25.518 +VK7 C7 C7 C CH2 0 -25.389 -6.443 -22.472 +VK7 C8 C8 C CH2 0 -24.876 -5.033 -22.732 +VK7 C9 C9 C CH1 0 -25.197 -4.616 -24.167 +VK7 C10 C10 C CT 0 -24.708 -5.668 -25.241 +VK7 C12 C11 C CR6 0 -27.245 -6.909 -25.942 +VK7 C13 C12 C CR16 0 -28.274 -6.384 -25.174 +VK7 S11 S1 S S3 0 -25.985 -5.832 -26.574 +VK7 C14 C13 C CR16 0 -29.257 -7.219 -24.673 +VK7 C15 C14 C CR6 0 -29.187 -8.558 -24.959 +VK7 C16 C15 C CR16 0 -28.184 -9.106 -25.717 +VK7 C17 C16 C CR16 0 -27.205 -8.269 -26.221 +VK7 F18 F1 F F 0 -30.155 -9.379 -24.470 +VK7 O19 O1 O O 0 -25.385 -6.474 -27.711 +VK7 O20 O2 O O 0 -26.588 -4.547 -26.800 +VK7 C21 C17 C CT 0 -23.589 -11.099 -23.148 +VK7 N22 N1 N NH0 0 -24.674 -3.279 -24.593 +VK7 C23 C18 C CH2 0 -23.431 -4.964 -25.778 +VK7 C24 C19 C CH2 0 -23.627 -3.464 -25.620 +VK7 C25 C20 C C 0 -25.134 -2.043 -24.106 +VK7 O26 O3 O O 0 -26.071 -2.031 -23.310 +VK7 C27 C21 C CH1 0 -24.509 -0.704 -24.477 +VK7 C28 C22 C CH2 0 -23.474 -0.330 -23.402 +VK7 C29 C23 C CH2 0 -22.783 1.006 -23.692 +VK7 C30 C24 C CH1 0 -23.775 2.149 -23.935 +VK7 C31 C25 C CH2 0 -24.821 1.775 -24.992 +VK7 C32 C26 C CH2 0 -25.514 0.443 -24.695 +VK7 C33 C27 C C 0 -23.059 3.454 -24.279 +VK7 O34 O4 O O 0 -23.192 4.411 -23.473 +VK7 O35 O5 O OC -1 -22.369 3.538 -25.334 +VK7 C36 C28 C CT 0 -24.779 -12.052 -23.488 +VK7 F37 F2 F F 0 -24.492 -13.305 -23.151 +VK7 F38 F3 F F 0 -25.083 -12.042 -24.782 +VK7 F39 F4 F F 0 -25.863 -11.684 -22.812 +VK7 F40 F5 F F 0 -22.182 -10.350 -21.376 +VK7 F41 F6 F F 0 -22.600 -12.456 -21.450 +VK7 F42 F7 F F 0 -24.121 -11.091 -20.802 +VK7 C43 C29 C CSP 0 -22.882 -10.269 -25.948 +VK7 N44 N2 N NSP 0 -22.381 -11.005 -26.665 +VK7 C45 C30 C CT 0 -23.118 -11.250 -21.662 +VK7 F46 F8 F F 0 -22.506 -11.668 -23.777 +VK7 H47 H47 H H 0 -24.700 -8.944 -22.047 +VK7 H48 H48 H H 0 -23.546 -7.839 -26.410 +VK7 H50 H50 H H 0 -25.201 -6.686 -21.547 +VK7 H49 H49 H H 0 -26.356 -6.473 -22.598 +VK7 H51 H51 H H 0 -25.293 -4.410 -22.104 +VK7 H52 H52 H H 0 -23.909 -5.004 -22.586 +VK7 H53 H53 H H 0 -26.182 -4.590 -24.202 +VK7 H54 H54 H H 0 -28.302 -5.467 -24.986 +VK7 H55 H55 H H 0 -29.961 -6.874 -24.148 +VK7 H56 H56 H H 0 -28.167 -10.032 -25.897 +VK7 H57 H57 H H 0 -26.508 -8.625 -26.735 +VK7 H58 H58 H H 0 -22.648 -5.258 -25.274 +VK7 H59 H59 H H 0 -23.290 -5.191 -26.717 +VK7 H61 H61 H H 0 -23.909 -3.056 -26.472 +VK7 H60 H60 H H 0 -22.786 -3.035 -25.335 +VK7 H62 H62 H H 0 -24.022 -0.814 -25.326 +VK7 H64 H64 H H 0 -22.795 -1.036 -23.352 +VK7 H63 H63 H H 0 -23.917 -0.281 -22.529 +VK7 H1 H1 H H 0 -22.209 1.238 -22.932 +VK7 H2 H2 H H 0 -22.207 0.905 -24.479 +VK7 H3 H3 H H 0 -24.258 2.299 -23.089 +VK7 H4 H4 H H 0 -25.497 2.483 -25.036 +VK7 H5 H5 H H 0 -24.388 1.724 -25.870 +VK7 H71 H71 H H 0 -26.103 0.215 -25.444 +VK7 H70 H70 H H 0 -26.074 0.543 -23.896 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VK7 C1 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(CN){1|C<3>,1|C<4>,1|H<1>} +VK7 C2 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(CCCF){1|C<3>,1|C<4>,1|H<1>} +VK7 C3 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]C)(H){1|C<2>,1|C<3>,2|C<4>,2|H<1>} +VK7 C4 C[6,6a](C[6,6a]C[5,6]C[6a])(C[6a]C[6a]H)(C[6]C[6]HH){1|C<3>,1|S<4>,3|C<4>,3|H<1>} +VK7 C5 C[6,6a](C[5,6]C[5,6]C[5]S)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<2>,1|C<3>,1|N<3>,2|C<4>,6|H<1>} +VK7 C6 C[6a](C[6,6a]C[6,6a]C[5,6])(C[6a]C[6a]C)(H){1|C<3>,1|S<4>,4|C<4>} +VK7 C7 C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(H)2{1|C<4>,1|N<3>,2|C<3>,2|H<1>} +VK7 C8 C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6,6a]HH)(H)2{1|S<4>,2|C<4>,3|C<3>} +VK7 C9 C[5,6](C[5,6]C[6,6a]C[5]S)(C[6]C[6]HH)(N[5]C[5]C)(H){2|C<3>,6|H<1>} +VK7 C10 C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,3|C<3>,5|H<1>} +VK7 C12 C[6a](C[6a]C[6a]H)2(SC[5,6]OO){1|C<3>,2|H<1>} +VK7 C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>} +VK7 S11 S(C[5,6]C[6,6a]C[5,6]C[5])(C[6a]C[6a]2)(O)2 +VK7 C14 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +VK7 C15 C[6a](C[6a]C[6a]H)2(F){1|C<3>,2|H<1>} +VK7 C16 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +VK7 C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>} +VK7 F18 F(C[6a]C[6a]2) +VK7 O19 O(SC[5,6]C[6a]O) +VK7 O20 O(SC[5,6]C[6a]O) +VK7 C21 C(C[6a]C[6a]2)(CF3)2(F) +VK7 N22 N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6]O){1|C<3>,1|C<4>,1|S<4>,4|H<1>} +VK7 C23 C[5](C[5,6]C[6,6a]C[5,6]S)(C[5]N[5]HH)(H)2{1|C<4>,1|H<1>,3|C<3>} +VK7 C24 C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(H)2{1|C<3>,1|C<4>,1|H<1>,1|S<4>} +VK7 C25 C(N[5]C[5,6]C[5])(C[6]C[6]2H)(O) +VK7 O26 O(CC[6]N[5]) +VK7 C27 C[6](C[6]C[6]HH)2(CN[5]O)(H){1|C<4>,4|H<1>} +VK7 C28 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>} +VK7 C29 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>} +VK7 C30 C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>} +VK7 C31 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>} +VK7 C32 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,3|H<1>} +VK7 C33 C(C[6]C[6]2H)(O)2 +VK7 O34 O(CC[6]O) +VK7 O35 O(CC[6]O) +VK7 C36 C(CC[6a]CF)(F)3 +VK7 F37 F(CCFF) +VK7 F38 F(CCFF) +VK7 F39 F(CCFF) +VK7 F40 F(CCFF) +VK7 F41 F(CCFF) +VK7 F42 F(CCFF) +VK7 C43 C(C[6a]C[6a]2)(N) +VK7 N44 N(CC[6a]) +VK7 C45 C(CC[6a]CF)(F)3 +VK7 F46 F(CC[6a]CC) +VK7 H47 H(C[6a]C[6,6a]C[6a]) +VK7 H48 H(C[6a]C[6,6a]C[6a]) +VK7 H50 H(C[6]C[6,6a]C[6]H) +VK7 H49 H(C[6]C[6,6a]C[6]H) +VK7 H51 H(C[6]C[5,6]C[6]H) +VK7 H52 H(C[6]C[5,6]C[6]H) +VK7 H53 H(C[5,6]C[5,6]C[6]N[5]) +VK7 H54 H(C[6a]C[6a]2) +VK7 H55 H(C[6a]C[6a]2) +VK7 H56 H(C[6a]C[6a]2) +VK7 H57 H(C[6a]C[6a]2) +VK7 H58 H(C[5]C[5,6]C[5]H) +VK7 H59 H(C[5]C[5,6]C[5]H) +VK7 H61 H(C[5]C[5]N[5]H) +VK7 H60 H(C[5]C[5]N[5]H) +VK7 H62 H(C[6]C[6]2C) +VK7 H64 H(C[6]C[6]2H) +VK7 H63 H(C[6]C[6]2H) +VK7 H1 H(C[6]C[6]2H) +VK7 H2 H(C[6]C[6]2H) +VK7 H3 H(C[6]C[6]2C) +VK7 H4 H(C[6]C[6]2H) +VK7 H5 H(C[6]C[6]2H) +VK7 H71 H(C[6]C[6]2H) +VK7 H70 H(C[6]C[6]2H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VK7 S11 O19 DOUBLE n 1.438 0.0100 1.438 0.0100 -VK7 C43 N44 TRIPLE n 1.149 0.0200 1.149 0.0200 -VK7 S11 O20 DOUBLE n 1.438 0.0100 1.438 0.0100 -VK7 C12 S11 SINGLE n 1.764 0.0100 1.764 0.0100 +VK7 S11 O19 DOUBLE n 1.437 0.0100 1.437 0.0100 +VK7 C43 N44 TRIPLE n 1.143 0.0104 1.143 0.0104 +VK7 S11 O20 DOUBLE n 1.437 0.0100 1.437 0.0100 +VK7 C12 S11 SINGLE n 1.767 0.0100 1.767 0.0100 VK7 C10 S11 SINGLE n 1.813 0.0200 1.813 0.0200 -VK7 C23 C24 SINGLE n 1.523 0.0100 1.523 0.0100 -VK7 C10 C23 SINGLE n 1.535 0.0100 1.535 0.0100 -VK7 C1 C43 SINGLE n 1.440 0.0102 1.440 0.0102 -VK7 C1 C6 DOUBLE y 1.391 0.0100 1.391 0.0100 -VK7 C5 C6 SINGLE y 1.393 0.0100 1.393 0.0100 -VK7 C12 C17 SINGLE y 1.386 0.0100 1.386 0.0100 -VK7 C12 C13 DOUBLE y 1.386 0.0100 1.386 0.0100 +VK7 C23 C24 SINGLE n 1.522 0.0100 1.522 0.0100 +VK7 C10 C23 SINGLE n 1.548 0.0117 1.548 0.0117 +VK7 C1 C43 SINGLE n 1.442 0.0100 1.442 0.0100 +VK7 C1 C6 DOUBLE y 1.395 0.0100 1.395 0.0100 +VK7 C5 C6 SINGLE y 1.396 0.0100 1.396 0.0100 +VK7 C12 C17 SINGLE y 1.385 0.0100 1.385 0.0100 +VK7 C12 C13 DOUBLE y 1.385 0.0100 1.385 0.0100 VK7 C16 C17 DOUBLE y 1.384 0.0100 1.384 0.0100 -VK7 C36 F38 SINGLE n 1.331 0.0100 1.331 0.0100 -VK7 N22 C24 SINGLE n 1.470 0.0100 1.470 0.0100 -VK7 C5 C10 SINGLE n 1.530 0.0100 1.530 0.0100 -VK7 C9 C10 SINGLE n 1.560 0.0161 1.560 0.0161 -VK7 C1 C2 SINGLE y 1.402 0.0119 1.402 0.0119 -VK7 C4 C5 DOUBLE y 1.394 0.0100 1.394 0.0100 -VK7 C31 C32 SINGLE n 1.522 0.0129 1.522 0.0129 -VK7 C30 C31 SINGLE n 1.519 0.0200 1.519 0.0200 -VK7 N22 C25 SINGLE n 1.346 0.0158 1.346 0.0158 -VK7 C9 N22 SINGLE n 1.476 0.0116 1.476 0.0116 +VK7 C36 F38 SINGLE n 1.330 0.0100 1.330 0.0100 +VK7 N22 C24 SINGLE n 1.472 0.0100 1.472 0.0100 +VK7 C5 C10 SINGLE n 1.526 0.0128 1.526 0.0128 +VK7 C9 C10 SINGLE n 1.563 0.0138 1.563 0.0138 +VK7 C1 C2 SINGLE y 1.405 0.0103 1.405 0.0103 +VK7 C4 C5 DOUBLE y 1.401 0.0100 1.401 0.0100 +VK7 C31 C32 SINGLE n 1.524 0.0100 1.524 0.0100 +VK7 C30 C31 SINGLE n 1.525 0.0100 1.525 0.0100 +VK7 N22 C25 SINGLE n 1.349 0.0200 1.349 0.0200 +VK7 C9 N22 SINGLE n 1.491 0.0100 1.491 0.0100 VK7 C13 C14 SINGLE y 1.384 0.0100 1.384 0.0100 -VK7 C27 C32 SINGLE n 1.522 0.0200 1.522 0.0200 -VK7 C25 C27 SINGLE n 1.514 0.0119 1.514 0.0119 -VK7 C27 C28 SINGLE n 1.522 0.0200 1.522 0.0200 -VK7 C15 C16 SINGLE y 1.369 0.0100 1.369 0.0100 -VK7 C25 O26 DOUBLE n 1.223 0.0130 1.223 0.0130 -VK7 C21 F46 SINGLE n 1.330 0.0169 1.330 0.0169 -VK7 C33 O34 DOUBLE n 1.207 0.0200 1.207 0.0200 -VK7 C8 C9 SINGLE n 1.526 0.0174 1.526 0.0174 -VK7 C36 F37 SINGLE n 1.331 0.0100 1.331 0.0100 -VK7 C21 C36 SINGLE n 1.558 0.0100 1.558 0.0100 -VK7 C36 F39 SINGLE n 1.331 0.0100 1.331 0.0100 -VK7 C33 O35 SINGLE n 1.207 0.0200 1.207 0.0200 -VK7 C30 C33 SINGLE n 1.525 0.0129 1.525 0.0129 -VK7 C2 C21 SINGLE n 1.519 0.0100 1.519 0.0100 -VK7 C2 C3 DOUBLE y 1.388 0.0103 1.388 0.0103 -VK7 C29 C30 SINGLE n 1.519 0.0200 1.519 0.0200 -VK7 C28 C29 SINGLE n 1.522 0.0129 1.522 0.0129 -VK7 C21 C45 SINGLE n 1.558 0.0100 1.558 0.0100 -VK7 C14 C15 DOUBLE y 1.369 0.0100 1.369 0.0100 -VK7 C15 F18 SINGLE n 1.361 0.0100 1.361 0.0100 -VK7 C3 C4 SINGLE y 1.397 0.0100 1.397 0.0100 -VK7 C4 C7 SINGLE n 1.504 0.0100 1.504 0.0100 -VK7 C7 C8 SINGLE n 1.523 0.0100 1.523 0.0100 -VK7 F41 C45 SINGLE n 1.331 0.0100 1.331 0.0100 -VK7 F40 C45 SINGLE n 1.331 0.0100 1.331 0.0100 -VK7 F42 C45 SINGLE n 1.331 0.0100 1.331 0.0100 -VK7 C3 H47 SINGLE n 1.082 0.0130 0.943 0.0148 -VK7 C6 H48 SINGLE n 1.082 0.0130 0.944 0.0200 -VK7 C7 H50 SINGLE n 1.089 0.0100 0.979 0.0128 -VK7 C7 H49 SINGLE n 1.089 0.0100 0.979 0.0128 -VK7 C8 H51 SINGLE n 1.089 0.0100 0.980 0.0165 -VK7 C8 H52 SINGLE n 1.089 0.0100 0.980 0.0165 -VK7 C9 H53 SINGLE n 1.089 0.0100 0.990 0.0101 -VK7 C13 H54 SINGLE n 1.082 0.0130 0.943 0.0126 -VK7 C14 H55 SINGLE n 1.082 0.0130 0.940 0.0196 -VK7 C16 H56 SINGLE n 1.082 0.0130 0.940 0.0196 -VK7 C17 H57 SINGLE n 1.082 0.0130 0.943 0.0126 -VK7 C23 H58 SINGLE n 1.089 0.0100 0.979 0.0200 -VK7 C23 H59 SINGLE n 1.089 0.0100 0.979 0.0200 -VK7 C24 H61 SINGLE n 1.089 0.0100 0.987 0.0128 -VK7 C24 H60 SINGLE n 1.089 0.0100 0.987 0.0128 -VK7 C27 H62 SINGLE n 1.089 0.0100 0.986 0.0149 -VK7 C28 H64 SINGLE n 1.089 0.0100 0.978 0.0139 -VK7 C28 H63 SINGLE n 1.089 0.0100 0.978 0.0139 -VK7 C29 H1 SINGLE n 1.089 0.0100 0.978 0.0139 -VK7 C29 H2 SINGLE n 1.089 0.0100 0.978 0.0139 -VK7 C30 H3 SINGLE n 1.089 0.0100 0.984 0.0110 -VK7 C31 H4 SINGLE n 1.089 0.0100 0.978 0.0139 -VK7 C31 H5 SINGLE n 1.089 0.0100 0.978 0.0139 -VK7 C32 H71 SINGLE n 1.089 0.0100 0.978 0.0139 -VK7 C32 H70 SINGLE n 1.089 0.0100 0.978 0.0139 +VK7 C27 C32 SINGLE n 1.526 0.0128 1.526 0.0128 +VK7 C25 C27 SINGLE n 1.513 0.0100 1.513 0.0100 +VK7 C27 C28 SINGLE n 1.526 0.0128 1.526 0.0128 +VK7 C15 C16 SINGLE y 1.372 0.0100 1.372 0.0100 +VK7 C25 O26 DOUBLE n 1.222 0.0142 1.222 0.0142 +VK7 C21 F46 SINGLE n 1.377 0.0100 1.377 0.0100 +VK7 C33 O34 DOUBLE n 1.257 0.0200 1.257 0.0200 +VK7 C8 C9 SINGLE n 1.520 0.0114 1.520 0.0114 +VK7 C36 F37 SINGLE n 1.330 0.0100 1.330 0.0100 +VK7 C21 C36 SINGLE n 1.560 0.0104 1.560 0.0104 +VK7 C36 F39 SINGLE n 1.330 0.0100 1.330 0.0100 +VK7 C33 O35 SINGLE n 1.257 0.0200 1.257 0.0200 +VK7 C30 C33 SINGLE n 1.524 0.0100 1.524 0.0100 +VK7 C2 C21 SINGLE n 1.521 0.0100 1.521 0.0100 +VK7 C2 C3 DOUBLE y 1.388 0.0104 1.388 0.0104 +VK7 C29 C30 SINGLE n 1.525 0.0100 1.525 0.0100 +VK7 C28 C29 SINGLE n 1.524 0.0100 1.524 0.0100 +VK7 C21 C45 SINGLE n 1.560 0.0104 1.560 0.0104 +VK7 C14 C15 DOUBLE y 1.372 0.0100 1.372 0.0100 +VK7 C15 F18 SINGLE n 1.361 0.0124 1.361 0.0124 +VK7 C3 C4 SINGLE y 1.397 0.0111 1.397 0.0111 +VK7 C4 C7 SINGLE n 1.508 0.0100 1.508 0.0100 +VK7 C7 C8 SINGLE n 1.519 0.0111 1.519 0.0111 +VK7 F41 C45 SINGLE n 1.330 0.0100 1.330 0.0100 +VK7 F40 C45 SINGLE n 1.330 0.0100 1.330 0.0100 +VK7 F42 C45 SINGLE n 1.330 0.0100 1.330 0.0100 +VK7 C3 H47 SINGLE n 1.085 0.0150 0.945 0.0128 +VK7 C6 H48 SINGLE n 1.085 0.0150 0.948 0.0200 +VK7 C7 H50 SINGLE n 1.092 0.0100 0.975 0.0100 +VK7 C7 H49 SINGLE n 1.092 0.0100 0.975 0.0100 +VK7 C8 H51 SINGLE n 1.092 0.0100 0.978 0.0133 +VK7 C8 H52 SINGLE n 1.092 0.0100 0.978 0.0133 +VK7 C9 H53 SINGLE n 1.092 0.0100 0.987 0.0171 +VK7 C13 H54 SINGLE n 1.085 0.0150 0.937 0.0168 +VK7 C14 H55 SINGLE n 1.085 0.0150 0.943 0.0200 +VK7 C16 H56 SINGLE n 1.085 0.0150 0.943 0.0200 +VK7 C17 H57 SINGLE n 1.085 0.0150 0.937 0.0168 +VK7 C23 H58 SINGLE n 1.092 0.0100 0.976 0.0139 +VK7 C23 H59 SINGLE n 1.092 0.0100 0.976 0.0139 +VK7 C24 H61 SINGLE n 1.092 0.0100 0.986 0.0114 +VK7 C24 H60 SINGLE n 1.092 0.0100 0.986 0.0114 +VK7 C27 H62 SINGLE n 1.092 0.0100 0.987 0.0167 +VK7 C28 H64 SINGLE n 1.092 0.0100 0.980 0.0152 +VK7 C28 H63 SINGLE n 1.092 0.0100 0.980 0.0152 +VK7 C29 H1 SINGLE n 1.092 0.0100 0.980 0.0152 +VK7 C29 H2 SINGLE n 1.092 0.0100 0.980 0.0152 +VK7 C30 H3 SINGLE n 1.092 0.0100 0.985 0.0123 +VK7 C31 H4 SINGLE n 1.092 0.0100 0.980 0.0152 +VK7 C31 H5 SINGLE n 1.092 0.0100 0.980 0.0152 +VK7 C32 H71 SINGLE n 1.092 0.0100 0.980 0.0152 +VK7 C32 H70 SINGLE n 1.092 0.0100 0.980 0.0152 loop_ _chem_comp_angle.comp_id @@ -184,148 +261,148 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VK7 C43 C1 C6 120.134 1.50 -VK7 C43 C1 C2 119.580 1.54 -VK7 C6 C1 C2 120.286 1.50 -VK7 C1 C2 C21 121.038 1.50 -VK7 C1 C2 C3 118.955 1.50 -VK7 C21 C2 C3 120.007 1.50 -VK7 C2 C3 C4 121.742 1.50 -VK7 C2 C3 H47 118.954 1.50 -VK7 C4 C3 H47 119.304 1.50 -VK7 C5 C4 C3 119.063 1.50 -VK7 C5 C4 C7 120.822 1.63 -VK7 C3 C4 C7 120.116 1.75 -VK7 C6 C5 C10 120.681 1.75 -VK7 C6 C5 C4 119.531 1.50 -VK7 C10 C5 C4 119.788 1.99 -VK7 C1 C6 C5 120.423 1.50 -VK7 C1 C6 H48 119.783 1.50 -VK7 C5 C6 H48 119.794 1.50 -VK7 C4 C7 C8 112.171 1.60 -VK7 C4 C7 H50 108.962 1.50 -VK7 C4 C7 H49 108.962 1.50 -VK7 C8 C7 H50 109.131 1.50 -VK7 C8 C7 H49 109.131 1.50 -VK7 H50 C7 H49 107.911 1.50 -VK7 C9 C8 C7 111.476 2.14 -VK7 C9 C8 H51 109.839 1.50 -VK7 C9 C8 H52 109.839 1.50 -VK7 C7 C8 H51 109.372 1.50 -VK7 C7 C8 H52 109.372 1.50 -VK7 H51 C8 H52 107.954 1.50 -VK7 C10 C9 N22 101.494 1.75 -VK7 C10 C9 C8 111.036 2.95 -VK7 C10 C9 H53 109.946 2.14 -VK7 N22 C9 C8 110.877 1.50 -VK7 N22 C9 H53 109.899 1.50 -VK7 C8 C9 H53 105.822 3.00 -VK7 S11 C10 C23 108.671 1.79 -VK7 S11 C10 C5 109.471 3.00 -VK7 S11 C10 C9 111.632 2.75 -VK7 C23 C10 C5 114.036 3.00 -VK7 C23 C10 C9 102.638 2.08 -VK7 C5 C10 C9 112.394 2.50 -VK7 S11 C12 C17 119.478 1.50 -VK7 S11 C12 C13 119.478 1.50 -VK7 C17 C12 C13 121.043 1.50 -VK7 C12 C13 C14 119.607 1.50 -VK7 C12 C13 H54 120.330 1.50 +VK7 C43 C1 C6 119.989 1.50 +VK7 C43 C1 C2 119.823 1.81 +VK7 C6 C1 C2 120.187 2.62 +VK7 C1 C2 C21 121.159 1.72 +VK7 C1 C2 C3 118.953 1.68 +VK7 C21 C2 C3 119.888 2.03 +VK7 C2 C3 C4 121.762 1.50 +VK7 C2 C3 H47 118.934 1.50 +VK7 C4 C3 H47 119.304 1.50 +VK7 C5 C4 C3 119.124 1.50 +VK7 C5 C4 C7 120.801 2.07 +VK7 C3 C4 C7 120.075 3.00 +VK7 C6 C5 C10 119.247 3.00 +VK7 C6 C5 C4 119.531 1.50 +VK7 C10 C5 C4 121.222 2.75 +VK7 C1 C6 C5 120.443 1.50 +VK7 C1 C6 H48 119.835 1.50 +VK7 C5 C6 H48 119.722 1.50 +VK7 C4 C7 C8 110.697 3.00 +VK7 C4 C7 H50 109.151 1.50 +VK7 C4 C7 H49 109.151 1.50 +VK7 C8 C7 H50 109.522 1.50 +VK7 C8 C7 H49 109.522 1.50 +VK7 H50 C7 H49 108.026 1.50 +VK7 C9 C8 C7 109.887 1.50 +VK7 C9 C8 H51 109.913 1.50 +VK7 C9 C8 H52 109.913 1.50 +VK7 C7 C8 H51 109.704 1.50 +VK7 C7 C8 H52 109.704 1.50 +VK7 H51 C8 H52 107.946 1.50 +VK7 C10 C9 N22 101.522 2.88 +VK7 C10 C9 C8 111.083 3.00 +VK7 C10 C9 H53 107.558 2.88 +VK7 N22 C9 C8 114.089 3.00 +VK7 N22 C9 H53 109.394 1.50 +VK7 C8 C9 H53 107.378 3.00 +VK7 S11 C10 C23 108.055 3.00 +VK7 S11 C10 C5 109.802 3.00 +VK7 S11 C10 C9 110.957 3.00 +VK7 C23 C10 C5 114.413 3.00 +VK7 C23 C10 C9 102.599 3.00 +VK7 C5 C10 C9 112.569 3.00 +VK7 S11 C12 C17 119.485 1.50 +VK7 S11 C12 C13 119.485 1.50 +VK7 C17 C12 C13 121.030 1.50 +VK7 C12 C13 C14 119.603 1.50 +VK7 C12 C13 H54 120.326 1.50 VK7 C14 C13 H54 120.071 1.50 -VK7 O19 S11 O20 118.577 1.50 -VK7 O19 S11 C12 107.912 1.50 -VK7 O19 S11 C10 108.097 1.95 -VK7 O20 S11 C12 107.912 1.50 -VK7 O20 S11 C10 108.097 1.95 -VK7 C12 S11 C10 107.194 1.50 -VK7 C13 C14 C15 118.362 1.50 -VK7 C13 C14 H55 120.856 1.50 -VK7 C15 C14 H55 120.782 1.50 -VK7 C16 C15 C14 123.004 1.50 -VK7 C16 C15 F18 118.498 1.50 -VK7 C14 C15 F18 118.498 1.50 -VK7 C17 C16 C15 118.362 1.50 -VK7 C17 C16 H56 120.856 1.50 -VK7 C15 C16 H56 120.782 1.50 -VK7 C12 C17 C16 119.607 1.50 -VK7 C12 C17 H57 120.330 1.50 +VK7 O19 S11 O20 118.559 1.50 +VK7 O19 S11 C12 108.116 1.50 +VK7 O19 S11 C10 107.970 1.50 +VK7 O20 S11 C12 108.116 1.50 +VK7 O20 S11 C10 107.970 1.50 +VK7 C12 S11 C10 106.986 2.25 +VK7 C13 C14 C15 118.388 1.50 +VK7 C13 C14 H55 120.835 1.50 +VK7 C15 C14 H55 120.777 1.50 +VK7 C16 C15 C14 122.988 1.50 +VK7 C16 C15 F18 118.506 1.50 +VK7 C14 C15 F18 118.506 1.50 +VK7 C17 C16 C15 118.388 1.50 +VK7 C17 C16 H56 120.835 1.50 +VK7 C15 C16 H56 120.777 1.50 +VK7 C12 C17 C16 119.603 1.50 +VK7 C12 C17 H57 120.326 1.50 VK7 C16 C17 H57 120.071 1.50 -VK7 F46 C21 C36 104.880 1.50 -VK7 F46 C21 C2 110.280 1.50 -VK7 F46 C21 C45 104.880 1.50 -VK7 C36 C21 C2 112.491 3.00 -VK7 C36 C21 C45 110.442 1.50 -VK7 C2 C21 C45 112.491 3.00 -VK7 C24 N22 C25 124.235 3.00 -VK7 C24 N22 C9 108.891 1.50 -VK7 C25 N22 C9 126.874 1.50 -VK7 C24 C23 C10 104.052 1.50 -VK7 C24 C23 H58 110.920 1.50 -VK7 C24 C23 H59 110.920 1.50 -VK7 C10 C23 H58 110.648 1.50 -VK7 C10 C23 H59 110.648 1.50 -VK7 H58 C23 H59 108.967 1.50 -VK7 C23 C24 N22 103.352 1.50 -VK7 C23 C24 H61 111.271 1.50 -VK7 C23 C24 H60 111.271 1.50 -VK7 N22 C24 H61 110.518 1.74 -VK7 N22 C24 H60 110.518 1.74 -VK7 H61 C24 H60 108.643 1.50 -VK7 N22 C25 C27 118.787 1.50 -VK7 N22 C25 O26 120.604 1.50 -VK7 C27 C25 O26 120.608 1.55 -VK7 C32 C27 C25 110.404 1.71 -VK7 C32 C27 C28 110.554 1.50 -VK7 C32 C27 H62 107.687 1.74 -VK7 C25 C27 C28 110.404 1.71 -VK7 C25 C27 H62 108.207 1.50 -VK7 C28 C27 H62 107.687 1.74 -VK7 C27 C28 C29 111.526 1.50 -VK7 C27 C28 H64 109.320 1.50 -VK7 C27 C28 H63 109.320 1.50 -VK7 C29 C28 H64 109.256 1.50 -VK7 C29 C28 H63 109.256 1.50 -VK7 H64 C28 H63 107.919 1.50 -VK7 C30 C29 C28 111.840 1.50 -VK7 C30 C29 H1 109.258 1.50 -VK7 C30 C29 H2 109.258 1.50 -VK7 C28 C29 H1 109.256 1.50 -VK7 C28 C29 H2 109.256 1.50 -VK7 H1 C29 H2 107.919 1.50 -VK7 C31 C30 C33 112.481 1.58 -VK7 C31 C30 C29 110.899 2.07 -VK7 C31 C30 H3 107.209 2.21 -VK7 C33 C30 C29 112.481 1.58 -VK7 C33 C30 H3 107.416 1.50 -VK7 C29 C30 H3 107.209 2.21 -VK7 C32 C31 C30 111.840 1.50 -VK7 C32 C31 H4 109.256 1.50 -VK7 C32 C31 H5 109.256 1.50 -VK7 C30 C31 H4 109.258 1.50 -VK7 C30 C31 H5 109.258 1.50 -VK7 H4 C31 H5 107.919 1.50 -VK7 C31 C32 C27 111.526 1.50 -VK7 C31 C32 H71 109.256 1.50 -VK7 C31 C32 H70 109.256 1.50 -VK7 C27 C32 H71 109.320 1.50 -VK7 C27 C32 H70 109.320 1.50 -VK7 H71 C32 H70 107.919 1.50 -VK7 O34 C33 O35 123.403 1.50 -VK7 O34 C33 C30 118.298 1.50 -VK7 O35 C33 C30 118.298 1.50 -VK7 F38 C36 F37 108.146 1.50 -VK7 F38 C36 C21 110.754 1.50 -VK7 F38 C36 F39 108.146 1.50 -VK7 F37 C36 C21 110.754 1.50 -VK7 F37 C36 F39 108.146 1.50 -VK7 C21 C36 F39 110.754 1.50 -VK7 N44 C43 C1 177.968 1.50 -VK7 C21 C45 F41 110.754 1.50 -VK7 C21 C45 F40 110.754 1.50 -VK7 C21 C45 F42 110.754 1.50 -VK7 F41 C45 F40 108.146 1.50 -VK7 F41 C45 F42 108.146 1.50 -VK7 F40 C45 F42 108.146 1.50 +VK7 F46 C21 C36 104.432 3.00 +VK7 F46 C21 C2 108.421 1.65 +VK7 F46 C21 C45 104.432 3.00 +VK7 C36 C21 C2 112.748 3.00 +VK7 C36 C21 C45 112.081 1.50 +VK7 C2 C21 C45 112.748 3.00 +VK7 C24 N22 C25 124.201 3.00 +VK7 C24 N22 C9 109.547 1.50 +VK7 C25 N22 C9 126.252 1.50 +VK7 C24 C23 C10 105.360 1.50 +VK7 C24 C23 H58 110.929 1.50 +VK7 C24 C23 H59 110.929 1.50 +VK7 C10 C23 H58 110.646 1.50 +VK7 C10 C23 H59 110.646 1.50 +VK7 H58 C23 H59 108.865 1.66 +VK7 C23 C24 N22 103.424 1.50 +VK7 C23 C24 H61 111.241 1.50 +VK7 C23 C24 H60 111.241 1.50 +VK7 N22 C24 H61 110.685 1.50 +VK7 N22 C24 H60 110.685 1.50 +VK7 H61 C24 H60 108.688 1.50 +VK7 N22 C25 C27 118.839 2.37 +VK7 N22 C25 O26 120.821 2.46 +VK7 C27 C25 O26 120.340 2.31 +VK7 C32 C27 C25 110.377 3.00 +VK7 C32 C27 C28 110.343 1.50 +VK7 C32 C27 H62 107.830 1.66 +VK7 C25 C27 C28 110.377 3.00 +VK7 C25 C27 H62 108.195 1.50 +VK7 C28 C27 H62 107.830 1.66 +VK7 C27 C28 C29 111.387 1.50 +VK7 C27 C28 H64 109.329 1.50 +VK7 C27 C28 H63 109.329 1.50 +VK7 C29 C28 H64 109.261 1.50 +VK7 C29 C28 H63 109.261 1.50 +VK7 H64 C28 H63 107.916 1.50 +VK7 C30 C29 C28 111.450 1.50 +VK7 C30 C29 H1 109.346 1.50 +VK7 C30 C29 H2 109.346 1.50 +VK7 C28 C29 H1 109.261 1.50 +VK7 C28 C29 H2 109.261 1.50 +VK7 H1 C29 H2 107.916 1.50 +VK7 C31 C30 C33 112.202 2.38 +VK7 C31 C30 C29 110.500 1.50 +VK7 C31 C30 H3 107.690 1.50 +VK7 C33 C30 C29 112.202 2.38 +VK7 C33 C30 H3 107.659 1.50 +VK7 C29 C30 H3 107.690 1.50 +VK7 C32 C31 C30 111.450 1.50 +VK7 C32 C31 H4 109.261 1.50 +VK7 C32 C31 H5 109.261 1.50 +VK7 C30 C31 H4 109.346 1.50 +VK7 C30 C31 H5 109.346 1.50 +VK7 H4 C31 H5 107.916 1.50 +VK7 C31 C32 C27 111.387 1.50 +VK7 C31 C32 H71 109.261 1.50 +VK7 C31 C32 H70 109.261 1.50 +VK7 C27 C32 H71 109.329 1.50 +VK7 C27 C32 H70 109.329 1.50 +VK7 H71 C32 H70 107.916 1.50 +VK7 O34 C33 O35 123.385 1.50 +VK7 O34 C33 C30 118.307 3.00 +VK7 O35 C33 C30 118.307 3.00 +VK7 F38 C36 F37 108.109 1.50 +VK7 F38 C36 C21 110.787 2.71 +VK7 F38 C36 F39 108.109 1.50 +VK7 F37 C36 C21 110.787 2.71 +VK7 F37 C36 F39 108.109 1.50 +VK7 C21 C36 F39 110.787 2.71 +VK7 N44 C43 C1 180.000 3.00 +VK7 C21 C45 F41 110.787 2.71 +VK7 C21 C45 F40 110.787 2.71 +VK7 C21 C45 F42 110.787 2.71 +VK7 F41 C45 F40 108.109 1.50 +VK7 F41 C45 F42 108.109 1.50 +VK7 F40 C45 F42 108.109 1.50 loop_ _chem_comp_tor.comp_id @@ -337,42 +414,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VK7 const_48 C43 C1 C2 C21 0.000 10.0 2 -VK7 other_tor_1 N44 C43 C1 C6 90.000 10.0 1 -VK7 const_27 C43 C1 C6 C5 180.000 10.0 2 -VK7 const_43 S11 C12 C13 C14 180.000 10.0 2 -VK7 sp2_sp3_13 C17 C12 S11 O19 150.000 10.0 6 -VK7 const_sp2_sp2_7 S11 C12 C17 C16 180.000 5.0 2 -VK7 const_21 C12 C13 C14 C15 0.000 10.0 2 -VK7 const_18 C13 C14 C15 F18 180.000 10.0 2 -VK7 const_15 F18 C15 C16 C17 180.000 10.0 2 -VK7 const_sp2_sp2_9 C15 C16 C17 C12 0.000 5.0 2 -VK7 const_39 C21 C2 C3 C4 180.000 10.0 2 -VK7 sp2_sp3_37 C1 C2 C21 F46 150.000 10.0 6 -VK7 sp3_sp3_109 F46 C21 C36 F38 180.000 10.0 3 -VK7 sp3_sp3_121 F46 C21 C45 F41 60.000 10.0 3 -VK7 sp2_sp3_4 C25 N22 C24 C23 180.000 10.0 6 -VK7 sp2_sp2_3 O26 C25 N22 C24 0.000 5.0 2 -VK7 sp3_sp3_19 C10 C23 C24 N22 60.000 10.0 3 -VK7 sp2_sp3_29 O26 C25 C27 C32 -60.000 10.0 6 -VK7 sp3_sp3_103 C25 C27 C28 C29 60.000 10.0 3 -VK7 sp3_sp3_52 C25 C27 C32 C31 180.000 10.0 3 -VK7 sp3_sp3_82 C27 C28 C29 C30 60.000 10.0 3 -VK7 sp3_sp3_74 C28 C29 C30 C33 60.000 10.0 3 -VK7 sp3_sp3_70 C33 C30 C31 C32 180.000 10.0 3 -VK7 sp2_sp3_32 O34 C33 C30 C31 120.000 10.0 6 -VK7 const_33 C2 C3 C4 C5 0.000 10.0 2 -VK7 sp3_sp3_55 C30 C31 C32 C27 -60.000 10.0 3 -VK7 const_sp2_sp2_1 C3 C4 C5 C6 0.000 5.0 2 -VK7 sp2_sp3_43 C5 C4 C7 C8 0.000 10.0 6 -VK7 const_31 C10 C5 C6 C1 180.000 10.0 2 -VK7 sp2_sp3_11 C6 C5 C10 S11 -60.000 10.0 6 -VK7 sp3_sp3_37 C4 C7 C8 C9 60.000 10.0 3 -VK7 sp3_sp3_28 C7 C8 C9 C10 -60.000 10.0 3 -VK7 sp2_sp3_22 C25 N22 C9 C10 180.000 10.0 6 -VK7 sp3_sp3_4 S11 C10 C9 N22 -60.000 10.0 3 -VK7 sp3_sp3_92 C23 C10 S11 O19 -60.000 10.0 3 -VK7 sp3_sp3_13 S11 C10 C23 C24 180.000 10.0 3 +VK7 const_0 C43 C1 C2 C21 0.000 0.0 1 +VK7 const_1 C43 C1 C6 C5 180.000 0.0 1 +VK7 const_2 S11 C12 C13 C14 180.000 0.0 1 +VK7 sp2_sp3_1 C17 C12 S11 O19 150.000 20.0 6 +VK7 const_3 S11 C12 C17 C16 180.000 0.0 1 +VK7 const_4 C12 C13 C14 C15 0.000 0.0 1 +VK7 const_5 C13 C14 C15 F18 180.000 0.0 1 +VK7 const_6 F18 C15 C16 C17 180.000 0.0 1 +VK7 const_7 C15 C16 C17 C12 0.000 0.0 1 +VK7 const_8 C21 C2 C3 C4 180.000 0.0 1 +VK7 sp2_sp3_2 C1 C2 C21 F46 150.000 20.0 6 +VK7 sp3_sp3_1 F46 C21 C36 F38 180.000 10.0 3 +VK7 sp3_sp3_2 F46 C21 C45 F41 60.000 10.0 3 +VK7 sp2_sp3_3 C25 N22 C24 C23 180.000 20.0 6 +VK7 sp2_sp2_1 O26 C25 N22 C24 0.000 5.0 2 +VK7 sp3_sp3_3 C10 C23 C24 N22 60.000 10.0 3 +VK7 sp2_sp3_4 O26 C25 C27 C32 -60.000 20.0 6 +VK7 sp3_sp3_4 C25 C27 C28 C29 60.000 10.0 3 +VK7 sp3_sp3_5 C25 C27 C32 C31 180.000 10.0 3 +VK7 sp3_sp3_6 C27 C28 C29 C30 60.000 10.0 3 +VK7 sp3_sp3_7 C28 C29 C30 C33 60.000 10.0 3 +VK7 sp3_sp3_8 C33 C30 C31 C32 180.000 10.0 3 +VK7 sp2_sp3_5 O34 C33 C30 C31 120.000 20.0 6 +VK7 const_9 C2 C3 C4 C5 0.000 0.0 1 +VK7 sp3_sp3_9 C30 C31 C32 C27 -60.000 10.0 3 +VK7 const_10 C3 C4 C5 C6 0.000 0.0 1 +VK7 sp2_sp3_6 C5 C4 C7 C8 0.000 20.0 6 +VK7 const_11 C10 C5 C6 C1 180.000 0.0 1 +VK7 sp2_sp3_7 C6 C5 C10 S11 -60.000 20.0 6 +VK7 sp3_sp3_10 C4 C7 C8 C9 60.000 10.0 3 +VK7 sp3_sp3_11 C7 C8 C9 C10 -60.000 10.0 3 +VK7 sp2_sp3_8 C25 N22 C9 C10 180.000 20.0 6 +VK7 sp3_sp3_12 S11 C10 C9 N22 -60.000 10.0 3 +VK7 sp3_sp3_13 C23 C10 S11 O19 -60.000 10.0 3 +VK7 sp3_sp3_14 S11 C10 C23 C24 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -382,8 +458,8 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -VK7 chir_1 C9 N22 C10 C8 negative -VK7 chir_2 C10 S11 C9 C5 negative +VK7 chir_1 C9 N22 C10 C8 negative +VK7 chir_2 C10 S11 C9 C5 negative VK7 chir_3 S11 O19 O20 C10 both VK7 chir_4 C21 F46 C36 C45 both VK7 chir_5 C27 C25 C32 C28 both @@ -396,16 +472,16 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -VK7 plan-1 C1 0.020 +VK7 plan-1 C1 0.020 VK7 plan-1 C10 0.020 -VK7 plan-1 C2 0.020 +VK7 plan-1 C2 0.020 VK7 plan-1 C21 0.020 -VK7 plan-1 C3 0.020 -VK7 plan-1 C4 0.020 +VK7 plan-1 C3 0.020 +VK7 plan-1 C4 0.020 VK7 plan-1 C43 0.020 -VK7 plan-1 C5 0.020 -VK7 plan-1 C6 0.020 -VK7 plan-1 C7 0.020 +VK7 plan-1 C5 0.020 +VK7 plan-1 C6 0.020 +VK7 plan-1 C7 0.020 VK7 plan-1 H47 0.020 VK7 plan-1 H48 0.020 VK7 plan-2 C12 0.020 @@ -422,7 +498,7 @@ VK7 plan-2 H57 0.020 VK7 plan-2 S11 0.020 VK7 plan-3 C24 0.020 VK7 plan-3 C25 0.020 -VK7 plan-3 C9 0.020 +VK7 plan-3 C9 0.020 VK7 plan-3 N22 0.020 VK7 plan-4 C25 0.020 VK7 plan-4 C27 0.020 @@ -433,26 +509,61 @@ VK7 plan-5 C33 0.020 VK7 plan-5 O34 0.020 VK7 plan-5 O35 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VK7 ring-1 C1 YES +VK7 ring-1 C2 YES +VK7 ring-1 C3 YES +VK7 ring-1 C4 YES +VK7 ring-1 C5 YES +VK7 ring-1 C6 YES +VK7 ring-2 C12 YES +VK7 ring-2 C13 YES +VK7 ring-2 C14 YES +VK7 ring-2 C15 YES +VK7 ring-2 C16 YES +VK7 ring-2 C17 YES +VK7 ring-3 C9 NO +VK7 ring-3 C10 NO +VK7 ring-3 N22 NO +VK7 ring-3 C23 NO +VK7 ring-3 C24 NO +VK7 ring-4 C27 NO +VK7 ring-4 C28 NO +VK7 ring-4 C29 NO +VK7 ring-4 C30 NO +VK7 ring-4 C31 NO +VK7 ring-4 C32 NO +VK7 ring-5 C4 NO +VK7 ring-5 C5 NO +VK7 ring-5 C7 NO +VK7 ring-5 C8 NO +VK7 ring-5 C9 NO +VK7 ring-5 C10 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -VK7 SMILES ACDLabs 12.01 c2(c(C(C(F)(F)F)(C(F)(F)F)F)cc1CCC4C(c1c2)(S(c3ccc(cc3)F)(=O)=O)CCN4C(=O)C5CCC(CC5)C(=O)O)C#N -VK7 InChI InChI 1.03 InChI=1S/C30H26F8N2O5S/c31-20-6-8-21(9-7-20)46(44,45)27-11-12-40(25(41)16-1-3-17(4-2-16)26(42)43)24(27)10-5-18-13-23(19(15-39)14-22(18)27)28(32,29(33,34)35)30(36,37)38/h6-9,13-14,16-17,24H,1-5,10-12H2,(H,42,43)/t16-,17-,24-,27-/m1/s1 -VK7 InChIKey InChI 1.03 SHXNYZOAPQIDHP-MUFCAHJZSA-N -VK7 SMILES_CANONICAL CACTVS 3.385 OC(=O)[C@@H]1CC[C@H](CC1)C(=O)N2CC[C@@]3([C@H]2CCc4cc(c(cc34)C#N)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5 -VK7 SMILES CACTVS 3.385 OC(=O)[CH]1CC[CH](CC1)C(=O)N2CC[C]3([CH]2CCc4cc(c(cc34)C#N)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5 -VK7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(ccc1F)S(=O)(=O)[C@@]23CCN([C@@H]2CCc4c3cc(c(c4)C(C(F)(F)F)(C(F)(F)F)F)C#N)C(=O)C5CCC(CC5)C(=O)O -VK7 SMILES "OpenEye OEToolkits" 2.0.7 c1cc(ccc1F)S(=O)(=O)C23CCN(C2CCc4c3cc(c(c4)C(C(F)(F)F)(C(F)(F)F)F)C#N)C(=O)C5CCC(CC5)C(=O)O +VK7 SMILES ACDLabs 12.01 "c2(c(C(C(F)(F)F)(C(F)(F)F)F)cc1CCC4C(c1c2)(S(c3ccc(cc3)F)(=O)=O)CCN4C(=O)C5CCC(CC5)C(=O)O)C#N" +VK7 InChI InChI 1.03 "InChI=1S/C30H26F8N2O5S/c31-20-6-8-21(9-7-20)46(44,45)27-11-12-40(25(41)16-1-3-17(4-2-16)26(42)43)24(27)10-5-18-13-23(19(15-39)14-22(18)27)28(32,29(33,34)35)30(36,37)38/h6-9,13-14,16-17,24H,1-5,10-12H2,(H,42,43)/t16-,17-,24-,27-/m1/s1" +VK7 InChIKey InChI 1.03 SHXNYZOAPQIDHP-MUFCAHJZSA-N +VK7 SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@@H]1CC[C@H](CC1)C(=O)N2CC[C@@]3([C@H]2CCc4cc(c(cc34)C#N)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5" +VK7 SMILES CACTVS 3.385 "OC(=O)[CH]1CC[CH](CC1)C(=O)N2CC[C]3([CH]2CCc4cc(c(cc34)C#N)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5" +VK7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1F)S(=O)(=O)[C@@]23CCN([C@@H]2CCc4c3cc(c(c4)C(C(F)(F)F)(C(F)(F)F)F)C#N)C(=O)C5CCC(CC5)C(=O)O" +VK7 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1F)S(=O)(=O)C23CCN(C2CCc4c3cc(c(c4)C(C(F)(F)F)(C(F)(F)F)F)C#N)C(=O)C5CCC(CC5)C(=O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VK7 acedrg 243 "dictionary generator" -VK7 acedrg_database 11 "data source" -VK7 rdkit 2017.03.2 "Chemoinformatics tool" -VK7 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VK7 acedrg 326 "dictionary generator" +VK7 acedrg_database 12 "data source" +VK7 rdkit 2023.03.3 "Chemoinformatics tool" +VK7 servalcat 0.4.120 'optimization tool' diff --git a/v/VOY.cif b/v/VOY.cif index af97b35ba..2c18d04f7 100644 --- a/v/VOY.cif +++ b/v/VOY.cif @@ -7,177 +7,255 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VOY VOY (2E)-N-[3-cyano-7-ethoxy-4-({3-methyl-4-[([1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]phenyl}amino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide NON-POLYMER 72 42 . +VOY VOY "(2E)-N-[3-cyano-7-ethoxy-4-({3-methyl-4-[([1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]phenyl}amino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide" NON-POLYMER 72 42 . data_comp_VOY loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VOY C01 C CH3 0 72.787 9.532 89.591 -VOY C02 C CH2 0 71.430 10.039 89.210 -VOY C04 C CR6 0 69.662 9.423 87.703 -VOY C05 C CR16 0 68.505 9.533 88.435 -VOY C06 C CR66 0 67.281 9.852 87.805 -VOY C07 C CR66 0 67.259 10.056 86.393 -VOY C08 C CR6 0 66.008 10.382 85.781 -VOY C10 C CR6 0 65.630 11.786 83.677 -VOY C11 C CR16 0 65.686 11.770 82.286 -VOY C12 C CR16 0 65.429 12.914 81.556 -VOY C13 C CR6 0 65.106 14.091 82.207 -VOY C15 C CR6 0 63.847 15.286 80.511 -VOY C16 C CR16 0 62.535 14.968 80.834 -VOY C17 C CR56 0 61.571 15.023 79.805 -VOY C19 C CR15 0 59.882 15.003 78.514 -VOY C22 C CR16 0 63.262 15.700 78.237 -VOY C23 C CR16 0 64.199 15.652 79.211 -VOY C24 C CR6 0 65.042 14.143 83.590 -VOY C25 C CH3 0 64.694 15.425 84.292 -VOY C26 C CR16 0 65.304 12.984 84.316 -VOY C27 C CR6 0 64.876 10.469 86.615 -VOY C28 C CSP 0 63.552 10.782 86.139 -VOY C30 C CR16 0 65.012 10.242 88.047 -VOY C32 C CR16 0 68.474 9.932 85.662 -VOY C33 C CR6 0 69.652 9.622 86.310 -VOY C35 C C 0 71.158 8.658 84.592 -VOY C36 C C1 0 72.229 9.127 83.677 -VOY C37 C C1 0 72.686 8.461 82.626 -VOY C38 C CH2 0 73.808 8.932 81.728 -VOY C40 C CH3 0 76.191 9.102 81.329 -VOY C41 C CH3 0 75.209 6.951 81.691 -VOY N09 N NH1 0 65.895 10.592 84.389 -VOY N18 N NRD5 0 60.264 14.783 79.782 -VOY N20 N NRD5 0 60.882 15.372 77.724 -VOY N21 N NR5 0 61.964 15.384 78.556 -VOY N29 N NSP 0 62.507 11.049 85.743 -VOY N31 N NRD6 0 66.167 9.947 88.605 -VOY N34 N NH1 0 70.881 9.487 85.620 -VOY N39 N NT 0 75.136 8.371 82.029 -VOY O03 O O2 0 70.870 9.113 88.272 -VOY O14 O O2 0 64.845 15.251 81.480 -VOY O42 O O 0 70.568 7.582 84.439 -VOY H1 H H 0 73.102 10.006 90.378 -VOY H2 H H 0 73.406 9.678 88.858 -VOY H3 H H 0 72.736 8.581 89.786 -VOY H4 H H 0 71.502 10.927 88.805 -VOY H5 H H 0 70.858 10.103 90.002 -VOY H6 H H 0 68.527 9.399 89.361 -VOY H7 H H 0 65.903 10.971 81.836 -VOY H8 H H 0 65.471 12.889 80.611 -VOY H9 H H 0 62.288 14.720 81.708 -VOY H10 H H 0 59.001 14.907 78.215 -VOY H11 H H 0 63.494 15.947 77.354 -VOY H12 H H 0 65.094 15.867 79.006 -VOY H13 H H 0 64.775 15.308 85.253 -VOY H14 H H 0 63.782 15.677 84.075 -VOY H15 H H 0 65.299 16.128 84.004 -VOY H16 H H 0 65.259 13.016 85.256 -VOY H17 H H 0 64.250 10.307 88.592 -VOY H18 H H 0 68.473 10.064 84.732 -VOY H19 H H 0 72.605 9.971 83.866 -VOY H21 H H 0 72.282 7.632 82.418 -VOY H23 H H 0 73.856 9.900 81.795 -VOY H24 H H 0 73.577 8.708 80.811 -VOY H25 H H 0 76.054 9.027 80.365 -VOY H26 H H 0 77.062 8.726 81.563 -VOY H27 H H 0 76.167 10.043 81.589 -VOY H28 H H 0 75.025 6.831 80.739 -VOY H29 H H 0 74.551 6.452 82.213 -VOY H30 H H 0 76.102 6.610 81.893 -VOY H31 H H 0 66.004 9.862 83.878 -VOY H32 H H 0 71.537 9.989 85.913 +VOY C01 C1 C CH3 0 73.063 8.747 89.237 +VOY C02 C2 C CH2 0 71.573 8.628 89.273 +VOY C04 C3 C CR6 0 69.806 9.318 87.595 +VOY C05 C4 C CR16 0 68.722 9.573 88.395 +VOY C06 C5 C CR66 0 67.503 10.009 87.835 +VOY C07 C6 C CR66 0 67.393 10.169 86.435 +VOY C08 C7 C CR6 0 66.130 10.598 85.882 +VOY C10 C8 C CR6 0 65.498 11.880 83.773 +VOY C11 C9 C CR16 0 65.130 11.666 82.449 +VOY C12 C10 C CR16 0 64.632 12.694 81.681 +VOY C13 C11 C CR6 0 64.581 13.992 82.198 +VOY C15 C12 C CR6 0 63.246 15.277 80.415 +VOY C16 C13 C CR16 0 62.263 14.336 80.000 +VOY C17 C14 C CR56 0 61.433 14.605 78.887 +VOY C19 C15 C CR15 0 60.029 14.644 77.265 +VOY C22 C16 C CR16 0 62.452 16.733 78.685 +VOY C23 C17 C CR16 0 63.284 16.496 79.765 +VOY C24 C18 C CR6 0 64.984 14.236 83.510 +VOY C25 C19 C CH3 0 64.908 15.629 84.070 +VOY C26 C20 C CR16 0 65.468 13.184 84.268 +VOY C27 C21 C CR6 0 65.118 10.907 86.813 +VOY C28 C22 C CSP 0 63.791 11.331 86.479 +VOY C30 C23 C CR16 0 65.351 10.674 88.216 +VOY C32 C24 C CR16 0 68.522 9.880 85.643 +VOY C33 C25 C CR6 0 69.699 9.479 86.204 +VOY C35 C26 C C 0 71.117 8.981 84.144 +VOY C36 C27 C C1 0 72.541 9.150 83.718 +VOY C37 C28 C C1 0 72.933 9.113 82.451 +VOY C38 C29 C CH2 0 74.316 9.327 81.925 +VOY C40 C30 C CH3 0 76.540 8.772 82.967 +VOY C41 C31 C CH3 0 75.513 7.198 81.321 +VOY N09 N1 N NH1 0 66.033 10.804 84.531 +VOY N18 N2 N N20 0 60.466 13.854 78.267 +VOY N20 N3 N N20 0 60.642 15.820 77.209 +VOY N21 N4 N NH0 0 61.545 15.802 78.242 +VOY N29 N5 N NSP 0 62.732 11.668 86.212 +VOY N31 N6 N N20 0 66.480 10.254 88.725 +VOY N34 N7 N NH1 0 70.880 9.171 85.474 +VOY N39 N8 N N30 0 75.273 8.257 82.356 +VOY O03 O1 O O 0 71.071 8.898 87.952 +VOY O14 O2 O O 0 64.096 15.115 81.507 +VOY O42 O3 O O 0 70.209 8.762 83.335 +VOY H1 H1 H H 0 73.424 8.568 90.121 +VOY H2 H2 H H 0 73.311 9.645 88.963 +VOY H3 H3 H H 0 73.425 8.105 88.605 +VOY H4 H4 H H 0 71.312 7.727 89.552 +VOY H5 H5 H H 0 71.202 9.270 89.913 +VOY H6 H6 H H 0 68.789 9.481 89.326 +VOY H7 H7 H H 0 65.159 10.794 82.093 +VOY H8 H8 H H 0 64.362 12.526 80.792 +VOY H9 H9 H H 0 62.152 13.532 80.483 +VOY H10 H10 H H 0 59.362 14.392 76.668 +VOY H11 H11 H H 0 62.505 17.563 78.232 +VOY H12 H12 H H 0 63.875 17.170 80.054 +VOY H13 H13 H H 0 65.156 15.626 85.010 +VOY H14 H14 H H 0 64.001 15.968 83.985 +VOY H15 H15 H H 0 65.515 16.210 83.581 +VOY H16 H16 H H 0 65.740 13.348 85.154 +VOY H17 H17 H H 0 64.640 10.849 88.823 +VOY H18 H18 H H 0 68.469 9.987 84.712 +VOY H19 H19 H H 0 73.186 9.291 84.394 +VOY H21 H21 H H 0 72.270 8.929 81.798 +VOY H23 H23 H H 0 74.268 9.363 80.952 +VOY H24 H24 H H 0 74.622 10.197 82.236 +VOY H25 H25 H H 0 76.329 9.399 83.684 +VOY H26 H26 H H 0 77.072 9.230 82.288 +VOY H27 H27 H H 0 77.056 8.030 83.336 +VOY H28 H28 H H 0 76.010 7.576 80.570 +VOY H29 H29 H H 0 74.659 6.850 81.000 +VOY H30 H30 H H 0 76.027 6.465 81.711 +VOY H31 H31 H H 0 66.297 10.136 84.021 +VOY H32 H32 H H 0 71.582 9.070 85.990 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VOY C01 C(CHHO)(H)3 +VOY C02 C(OC[6a])(CH3)(H)2 +VOY C04 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(OC){1|C<3>,1|H<1>,1|N<2>} +VOY C05 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]O)(H){1|N<3>,3|C<3>} +VOY C06 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|N<3>,1|O<2>,2|C<3>,2|H<1>} +VOY C07 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +VOY C08 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(NC[6a]H){1|N<2>,2|C<3>,2|H<1>} +VOY C10 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,1|C<4>,1|H<1>} +VOY C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +VOY C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|N<3>} +VOY C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC[6]){1|C<3>,2|H<1>} +VOY C15 C[6](C[6]C[5a,6]H)(C[6]C[6]H)(OC[6a]){1|H<1>,1|N<2>,1|N<3>} +VOY C16 C[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]O)(H){1|H<1>,1|N<2>,2|C<3>} +VOY C17 C[5a,6](N[5a,6]N[5a]C[6])(N[5a]C[5a])(C[6]C[6]H){1|C<3>,1|O<2>,2|H<1>} +VOY C19 C[5a](N[5a]C[5a,6])(N[5a]N[5a,6])(H){2|C<3>} +VOY C22 C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(H){1|N<2>,1|O<2>,2|C<3>} +VOY C23 C[6](C[6]N[5a,6]H)(C[6]C[6]O)(H){1|C<3>,1|H<1>,1|N<2>} +VOY C24 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CH3){1|C<3>,1|H<1>,1|N<3>} +VOY C25 C(C[6a]C[6a]2)(H)3 +VOY C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +VOY C27 C[6a](C[6a]C[6a,6a]N)(C[6a]N[6a]H)(CN){2|C<3>} +VOY C28 C(C[6a]C[6a]2)(N) +VOY C30 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(H){1|N<3>,2|C<3>} +VOY C32 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(H){1|N<2>,1|N<3>,1|O<2>,2|C<3>} +VOY C33 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(NCH){1|H<1>,2|C<3>} +VOY C35 C(NC[6a]H)(CCH)(O) +VOY C36 C(CCH)(CNO)(H) +VOY C37 C(CHHN)(CCH)(H) +VOY C38 C(CCH)(NCC)(H)2 +VOY C40 C(NCC)(H)3 +VOY C41 C(NCC)(H)3 +VOY N09 N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(H) +VOY N18 N[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]H){1|H<1>,2|C<3>} +VOY N20 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H){1|H<1>,2|C<3>} +VOY N21 N[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a])(C[6]C[6]H){1|C<3>,3|H<1>} +VOY N29 N(CC[6a]) +VOY N31 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>} +VOY N34 N(C[6a]C[6a]2)(CCO)(H) +VOY N39 N(CCHH)(CH3)2 +VOY O03 O(C[6a]C[6a]2)(CCHH) +VOY O14 O(C[6a]C[6a]2)(C[6]C[6]2) +VOY O42 O(CCN) +VOY H1 H(CCHH) +VOY H2 H(CCHH) +VOY H3 H(CCHH) +VOY H4 H(CCHO) +VOY H5 H(CCHO) +VOY H6 H(C[6a]C[6a,6a]C[6a]) +VOY H7 H(C[6a]C[6a]2) +VOY H8 H(C[6a]C[6a]2) +VOY H9 H(C[6]C[5a,6]C[6]) +VOY H10 H(C[5a]N[5a]2) +VOY H11 H(C[6]N[5a,6]C[6]) +VOY H12 H(C[6]C[6]2) +VOY H13 H(CC[6a]HH) +VOY H14 H(CC[6a]HH) +VOY H15 H(CC[6a]HH) +VOY H16 H(C[6a]C[6a]2) +VOY H17 H(C[6a]C[6a]N[6a]) +VOY H18 H(C[6a]C[6a,6a]C[6a]) +VOY H19 H(CCC) +VOY H21 H(CCC) +VOY H23 H(CCHN) +VOY H24 H(CCHN) +VOY H25 H(CHHN) +VOY H26 H(CHHN) +VOY H27 H(CHHN) +VOY H28 H(CHHN) +VOY H29 H(CHHN) +VOY H30 H(CHHN) +VOY H31 H(NC[6a]2) +VOY H32 H(NC[6a]C) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VOY C22 C23 DOUBLE y 1.348 0.0100 1.348 0.0100 -VOY C22 N21 SINGLE y 1.370 0.0100 1.370 0.0100 -VOY C15 C23 SINGLE y 1.387 0.0133 1.387 0.0133 -VOY N20 N21 SINGLE y 1.366 0.0100 1.366 0.0100 -VOY C19 N20 DOUBLE y 1.323 0.0100 1.323 0.0100 -VOY C17 N21 SINGLE y 1.361 0.0145 1.361 0.0145 -VOY C15 O14 SINGLE n 1.388 0.0129 1.388 0.0129 -VOY C15 C16 DOUBLE y 1.383 0.0107 1.383 0.0107 -VOY C13 O14 SINGLE n 1.389 0.0131 1.389 0.0131 -VOY C19 N18 SINGLE y 1.331 0.0200 1.331 0.0200 -VOY C12 C13 SINGLE y 1.379 0.0100 1.379 0.0100 -VOY C11 C12 DOUBLE y 1.379 0.0100 1.379 0.0100 -VOY C16 C17 SINGLE y 1.408 0.0100 1.408 0.0100 -VOY C17 N18 DOUBLE y 1.331 0.0100 1.331 0.0100 -VOY C41 N39 SINGLE n 1.458 0.0123 1.458 0.0123 -VOY C13 C24 DOUBLE y 1.379 0.0100 1.379 0.0100 -VOY C10 C11 SINGLE y 1.389 0.0100 1.389 0.0100 -VOY C40 N39 SINGLE n 1.458 0.0123 1.458 0.0123 -VOY C38 N39 SINGLE n 1.463 0.0165 1.463 0.0165 -VOY C37 C38 SINGLE n 1.511 0.0129 1.511 0.0129 -VOY C24 C26 SINGLE y 1.386 0.0100 1.386 0.0100 -VOY C24 C25 SINGLE n 1.501 0.0100 1.501 0.0100 -VOY C10 C26 DOUBLE y 1.390 0.0100 1.390 0.0100 -VOY C10 N09 SINGLE n 1.406 0.0136 1.406 0.0136 -VOY C36 C37 DOUBLE n 1.324 0.0147 1.324 0.0147 -VOY C08 N09 SINGLE n 1.400 0.0200 1.400 0.0200 -VOY C28 N29 TRIPLE n 1.149 0.0200 1.149 0.0200 -VOY C35 O42 DOUBLE n 1.236 0.0100 1.236 0.0100 -VOY C35 C36 SINGLE n 1.481 0.0118 1.481 0.0118 -VOY C27 C28 SINGLE n 1.440 0.0102 1.440 0.0102 -VOY C35 N34 SINGLE n 1.345 0.0116 1.345 0.0116 -VOY C08 C27 DOUBLE y 1.406 0.0100 1.406 0.0100 -VOY C07 C08 SINGLE y 1.425 0.0132 1.425 0.0132 -VOY C27 C30 SINGLE y 1.447 0.0174 1.447 0.0174 -VOY C07 C32 DOUBLE y 1.415 0.0145 1.415 0.0145 -VOY C32 C33 SINGLE y 1.368 0.0156 1.368 0.0156 -VOY C06 C07 SINGLE y 1.421 0.0100 1.421 0.0100 -VOY C33 N34 SINGLE n 1.414 0.0116 1.414 0.0116 -VOY C04 C33 DOUBLE y 1.401 0.0100 1.401 0.0100 +VOY C22 C23 DOUBLE n 1.369 0.0200 1.369 0.0200 +VOY C22 N21 SINGLE n 1.361 0.0200 1.361 0.0200 +VOY C15 C23 SINGLE n 1.377 0.0138 1.377 0.0138 +VOY N20 N21 SINGLE y 1.371 0.0169 1.371 0.0169 +VOY C19 N20 DOUBLE y 1.332 0.0200 1.332 0.0200 +VOY C17 N21 SINGLE y 1.359 0.0164 1.359 0.0164 +VOY C15 O14 SINGLE n 1.372 0.0200 1.372 0.0200 +VOY C15 C16 DOUBLE n 1.401 0.0200 1.401 0.0200 +VOY C13 O14 SINGLE n 1.397 0.0123 1.397 0.0123 +VOY C19 N18 SINGLE y 1.351 0.0148 1.351 0.0148 +VOY C12 C13 SINGLE y 1.394 0.0175 1.394 0.0175 +VOY C11 C12 DOUBLE y 1.380 0.0101 1.380 0.0101 +VOY C16 C17 SINGLE n 1.409 0.0200 1.409 0.0200 +VOY C17 N18 DOUBLE y 1.372 0.0200 1.372 0.0200 +VOY C41 N39 SINGLE n 1.462 0.0200 1.462 0.0200 +VOY C13 C24 DOUBLE y 1.390 0.0130 1.390 0.0130 +VOY C10 C11 SINGLE y 1.390 0.0108 1.390 0.0108 +VOY C40 N39 SINGLE n 1.462 0.0200 1.462 0.0200 +VOY C38 N39 SINGLE n 1.466 0.0179 1.466 0.0179 +VOY C37 C38 SINGLE n 1.493 0.0153 1.493 0.0153 +VOY C24 C26 SINGLE y 1.381 0.0100 1.381 0.0100 +VOY C24 C25 SINGLE n 1.501 0.0101 1.501 0.0101 +VOY C10 C26 DOUBLE y 1.392 0.0100 1.392 0.0100 +VOY C10 N09 SINGLE n 1.394 0.0200 1.394 0.0200 +VOY C36 C37 DOUBLE n 1.320 0.0123 1.320 0.0123 +VOY C08 N09 SINGLE n 1.363 0.0100 1.363 0.0100 +VOY C28 N29 TRIPLE n 1.143 0.0104 1.143 0.0104 +VOY C35 O42 DOUBLE n 1.230 0.0186 1.230 0.0186 +VOY C35 C36 SINGLE n 1.473 0.0200 1.473 0.0200 +VOY C27 C28 SINGLE n 1.432 0.0100 1.432 0.0100 +VOY C35 N34 SINGLE n 1.348 0.0136 1.348 0.0136 +VOY C08 C27 DOUBLE y 1.405 0.0100 1.405 0.0100 +VOY C07 C08 SINGLE y 1.435 0.0100 1.435 0.0100 +VOY C27 C30 SINGLE y 1.453 0.0200 1.453 0.0200 +VOY C07 C32 DOUBLE y 1.406 0.0114 1.406 0.0114 +VOY C32 C33 SINGLE y 1.357 0.0147 1.357 0.0147 +VOY C06 C07 SINGLE y 1.412 0.0100 1.412 0.0100 +VOY C33 N34 SINGLE n 1.414 0.0100 1.414 0.0100 +VOY C04 C33 DOUBLE y 1.402 0.0103 1.402 0.0103 VOY C30 N31 DOUBLE y 1.311 0.0100 1.311 0.0100 -VOY C06 N31 SINGLE y 1.370 0.0100 1.370 0.0100 -VOY C05 C06 DOUBLE y 1.411 0.0100 1.411 0.0100 -VOY C04 C05 SINGLE y 1.368 0.0109 1.368 0.0109 -VOY C04 O03 SINGLE n 1.368 0.0103 1.368 0.0103 -VOY C02 O03 SINGLE n 1.432 0.0104 1.432 0.0104 -VOY C01 C02 SINGLE n 1.498 0.0164 1.498 0.0164 -VOY C01 H1 SINGLE n 1.089 0.0100 0.971 0.0156 -VOY C01 H2 SINGLE n 1.089 0.0100 0.971 0.0156 -VOY C01 H3 SINGLE n 1.089 0.0100 0.971 0.0156 -VOY C02 H4 SINGLE n 1.089 0.0100 0.979 0.0127 -VOY C02 H5 SINGLE n 1.089 0.0100 0.979 0.0127 -VOY C05 H6 SINGLE n 1.082 0.0130 0.936 0.0100 -VOY C11 H7 SINGLE n 1.082 0.0130 0.942 0.0170 -VOY C12 H8 SINGLE n 1.082 0.0130 0.947 0.0200 -VOY C16 H9 SINGLE n 1.082 0.0130 0.941 0.0170 -VOY C19 H10 SINGLE n 1.082 0.0130 0.935 0.0175 -VOY C22 H11 SINGLE n 1.082 0.0130 0.946 0.0158 -VOY C23 H12 SINGLE n 1.082 0.0130 0.943 0.0196 -VOY C25 H13 SINGLE n 1.089 0.0100 0.971 0.0135 -VOY C25 H14 SINGLE n 1.089 0.0100 0.971 0.0135 -VOY C25 H15 SINGLE n 1.089 0.0100 0.971 0.0135 -VOY C26 H16 SINGLE n 1.082 0.0130 0.942 0.0139 -VOY C30 H17 SINGLE n 1.082 0.0130 0.940 0.0102 -VOY C32 H18 SINGLE n 1.082 0.0130 0.940 0.0175 -VOY C36 H19 SINGLE n 1.082 0.0130 0.943 0.0200 -VOY C37 H21 SINGLE n 1.082 0.0130 0.946 0.0190 -VOY C38 H23 SINGLE n 1.089 0.0100 0.971 0.0200 -VOY C38 H24 SINGLE n 1.089 0.0100 0.971 0.0200 -VOY C40 H25 SINGLE n 1.089 0.0100 0.977 0.0113 -VOY C40 H26 SINGLE n 1.089 0.0100 0.977 0.0113 -VOY C40 H27 SINGLE n 1.089 0.0100 0.977 0.0113 -VOY C41 H28 SINGLE n 1.089 0.0100 0.977 0.0113 -VOY C41 H29 SINGLE n 1.089 0.0100 0.977 0.0113 -VOY C41 H30 SINGLE n 1.089 0.0100 0.977 0.0113 -VOY N09 H31 SINGLE n 1.016 0.0100 0.897 0.0200 -VOY N34 H32 SINGLE n 1.016 0.0100 0.876 0.0200 +VOY C06 N31 SINGLE y 1.379 0.0100 1.379 0.0100 +VOY C05 C06 DOUBLE y 1.412 0.0100 1.412 0.0100 +VOY C04 C05 SINGLE y 1.367 0.0104 1.367 0.0104 +VOY C04 O03 SINGLE n 1.368 0.0137 1.368 0.0137 +VOY C02 O03 SINGLE n 1.430 0.0154 1.430 0.0154 +VOY C01 C02 SINGLE n 1.496 0.0200 1.496 0.0200 +VOY C01 H1 SINGLE n 1.092 0.0100 0.971 0.0156 +VOY C01 H2 SINGLE n 1.092 0.0100 0.971 0.0156 +VOY C01 H3 SINGLE n 1.092 0.0100 0.971 0.0156 +VOY C02 H4 SINGLE n 1.092 0.0100 0.979 0.0131 +VOY C02 H5 SINGLE n 1.092 0.0100 0.979 0.0131 +VOY C05 H6 SINGLE n 1.085 0.0150 0.938 0.0112 +VOY C11 H7 SINGLE n 1.085 0.0150 0.942 0.0165 +VOY C12 H8 SINGLE n 1.085 0.0150 0.946 0.0200 +VOY C16 H9 SINGLE n 1.085 0.0150 0.946 0.0177 +VOY C19 H10 SINGLE n 1.085 0.0150 0.930 0.0100 +VOY C22 H11 SINGLE n 1.085 0.0150 0.948 0.0200 +VOY C23 H12 SINGLE n 1.085 0.0150 0.942 0.0178 +VOY C25 H13 SINGLE n 1.092 0.0100 0.972 0.0144 +VOY C25 H14 SINGLE n 1.092 0.0100 0.972 0.0144 +VOY C25 H15 SINGLE n 1.092 0.0100 0.972 0.0144 +VOY C26 H16 SINGLE n 1.085 0.0150 0.941 0.0133 +VOY C30 H17 SINGLE n 1.085 0.0150 0.951 0.0130 +VOY C32 H18 SINGLE n 1.085 0.0150 0.943 0.0160 +VOY C36 H19 SINGLE n 1.085 0.0150 0.944 0.0160 +VOY C37 H21 SINGLE n 1.085 0.0150 0.949 0.0200 +VOY C38 H23 SINGLE n 1.092 0.0100 0.972 0.0179 +VOY C38 H24 SINGLE n 1.092 0.0100 0.972 0.0179 +VOY C40 H25 SINGLE n 1.092 0.0100 0.974 0.0200 +VOY C40 H26 SINGLE n 1.092 0.0100 0.974 0.0200 +VOY C40 H27 SINGLE n 1.092 0.0100 0.974 0.0200 +VOY C41 H28 SINGLE n 1.092 0.0100 0.974 0.0200 +VOY C41 H29 SINGLE n 1.092 0.0100 0.974 0.0200 +VOY C41 H30 SINGLE n 1.092 0.0100 0.974 0.0200 +VOY N09 H31 SINGLE n 1.013 0.0120 0.879 0.0194 +VOY N34 H32 SINGLE n 1.013 0.0120 0.873 0.0200 loop_ _chem_comp_angle.comp_id @@ -186,132 +264,132 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VOY C02 C01 H1 109.553 1.50 -VOY C02 C01 H2 109.553 1.50 -VOY C02 C01 H3 109.553 1.50 -VOY H1 C01 H2 109.410 1.50 -VOY H1 C01 H3 109.410 1.50 -VOY H2 C01 H3 109.410 1.50 -VOY O03 C02 C01 107.613 1.50 -VOY O03 C02 H4 110.040 1.50 -VOY O03 C02 H5 110.040 1.50 -VOY C01 C02 H4 110.271 1.50 -VOY C01 C02 H5 110.271 1.50 -VOY H4 C02 H5 108.599 1.50 -VOY C33 C04 C05 120.202 1.50 -VOY C33 C04 O03 115.896 2.40 -VOY C05 C04 O03 123.902 2.49 -VOY C06 C05 C04 120.329 1.50 -VOY C06 C05 H6 119.698 1.50 -VOY C04 C05 H6 119.974 1.50 -VOY C07 C06 N31 123.060 1.50 -VOY C07 C06 C05 119.633 1.50 -VOY N31 C06 C05 117.307 1.50 -VOY C08 C07 C32 121.975 1.55 -VOY C08 C07 C06 118.453 1.50 -VOY C32 C07 C06 119.572 1.50 -VOY N09 C08 C27 119.591 2.76 -VOY N09 C08 C07 121.341 1.50 -VOY C27 C08 C07 119.067 1.50 -VOY C11 C10 C26 119.288 1.50 -VOY C11 C10 N09 120.519 3.00 -VOY C26 C10 N09 120.193 2.70 -VOY C12 C11 C10 121.011 1.50 -VOY C12 C11 H7 119.563 1.50 -VOY C10 C11 H7 119.426 1.50 -VOY C13 C12 C11 120.112 1.50 -VOY C13 C12 H8 120.053 1.50 -VOY C11 C12 H8 119.835 1.50 -VOY O14 C13 C12 120.581 2.24 -VOY O14 C13 C24 118.597 1.60 -VOY C12 C13 C24 120.823 1.50 -VOY C23 C15 O14 118.877 3.00 -VOY C23 C15 C16 121.088 1.50 -VOY O14 C15 C16 120.035 1.68 -VOY C15 C16 C17 118.145 1.50 -VOY C15 C16 H9 121.452 1.50 -VOY C17 C16 H9 120.403 1.50 -VOY N21 C17 C16 118.970 1.50 -VOY N21 C17 N18 109.297 1.50 -VOY C16 C17 N18 131.733 1.50 -VOY N20 C19 N18 112.274 1.50 -VOY N20 C19 H10 123.718 1.50 -VOY N18 C19 H10 124.008 1.50 -VOY C23 C22 N21 118.490 1.50 -VOY C23 C22 H11 120.876 1.52 -VOY N21 C22 H11 120.632 1.67 -VOY C22 C23 C15 120.079 1.50 -VOY C22 C23 H12 119.688 1.50 -VOY C15 C23 H12 120.234 1.50 -VOY C13 C24 C26 118.131 1.50 -VOY C13 C24 C25 120.777 1.50 -VOY C26 C24 C25 121.092 1.50 -VOY C24 C25 H13 109.597 1.50 -VOY C24 C25 H14 109.597 1.50 -VOY C24 C25 H15 109.597 1.50 -VOY H13 C25 H14 109.348 1.50 -VOY H13 C25 H15 109.348 1.50 -VOY H14 C25 H15 109.348 1.50 -VOY C24 C26 C10 120.636 1.50 -VOY C24 C26 H16 119.452 1.50 -VOY C10 C26 H16 119.912 1.50 -VOY C28 C27 C08 122.176 2.35 -VOY C28 C27 C30 117.151 3.00 -VOY C08 C27 C30 120.674 1.50 -VOY N29 C28 C27 177.968 1.50 -VOY C27 C30 N31 121.832 1.50 -VOY C27 C30 H17 119.180 1.50 -VOY N31 C30 H17 118.988 1.50 -VOY C07 C32 C33 120.455 1.50 -VOY C07 C32 H18 119.519 1.50 -VOY C33 C32 H18 120.026 1.50 -VOY C32 C33 N34 123.258 2.44 -VOY C32 C33 C04 119.809 1.50 -VOY N34 C33 C04 116.933 2.41 -VOY O42 C35 C36 122.973 1.50 -VOY O42 C35 N34 122.375 1.50 -VOY C36 C35 N34 114.652 1.50 -VOY C37 C36 C35 124.590 2.80 -VOY C37 C36 H19 118.877 2.29 -VOY C35 C36 H19 116.532 1.50 -VOY C38 C37 C36 124.913 3.00 -VOY C38 C37 H21 117.465 1.50 -VOY C36 C37 H21 117.621 2.02 -VOY N39 C38 C37 115.447 2.16 -VOY N39 C38 H23 108.700 1.50 -VOY N39 C38 H24 108.700 1.50 -VOY C37 C38 H23 108.455 1.50 -VOY C37 C38 H24 108.455 1.50 -VOY H23 C38 H24 108.160 1.50 -VOY N39 C40 H25 109.516 1.50 -VOY N39 C40 H26 109.516 1.50 -VOY N39 C40 H27 109.516 1.50 -VOY H25 C40 H26 109.408 1.50 -VOY H25 C40 H27 109.408 1.50 -VOY H26 C40 H27 109.408 1.50 -VOY N39 C41 H28 109.516 1.50 -VOY N39 C41 H29 109.516 1.50 -VOY N39 C41 H30 109.516 1.50 -VOY H28 C41 H29 109.408 1.50 -VOY H28 C41 H30 109.408 1.50 -VOY H29 C41 H30 109.408 1.50 -VOY C10 N09 C08 126.124 3.00 -VOY C10 N09 H31 116.408 2.39 -VOY C08 N09 H31 117.467 1.97 -VOY C19 N18 C17 105.423 1.50 -VOY N21 N20 C19 103.062 1.50 -VOY C22 N21 N20 126.827 1.50 -VOY C22 N21 C17 123.230 1.50 -VOY N20 N21 C17 109.943 1.50 -VOY C30 N31 C06 116.914 1.50 -VOY C35 N34 C33 127.261 2.72 -VOY C35 N34 H32 116.471 1.89 -VOY C33 N34 H32 116.269 2.05 -VOY C41 N39 C40 109.730 1.50 -VOY C41 N39 C38 110.923 1.50 -VOY C40 N39 C38 110.923 1.50 -VOY C04 O03 C02 117.464 1.77 -VOY C15 O14 C13 118.469 2.57 +VOY C02 C01 H1 109.543 1.50 +VOY C02 C01 H2 109.543 1.50 +VOY C02 C01 H3 109.543 1.50 +VOY H1 C01 H2 109.425 1.50 +VOY H1 C01 H3 109.425 1.50 +VOY H2 C01 H3 109.425 1.50 +VOY O03 C02 C01 107.879 3.00 +VOY O03 C02 H4 110.008 1.50 +VOY O03 C02 H5 110.008 1.50 +VOY C01 C02 H4 110.187 1.50 +VOY C01 C02 H5 110.187 1.50 +VOY H4 C02 H5 108.501 1.50 +VOY C33 C04 C05 119.876 1.50 +VOY C33 C04 O03 116.073 3.00 +VOY C05 C04 O03 124.051 3.00 +VOY C06 C05 C04 120.145 1.50 +VOY C06 C05 H6 119.667 1.50 +VOY C04 C05 H6 120.188 1.50 +VOY C07 C06 N31 123.409 1.50 +VOY C07 C06 C05 119.746 1.50 +VOY N31 C06 C05 116.845 1.50 +VOY C08 C07 C32 122.562 2.12 +VOY C08 C07 C06 118.053 1.50 +VOY C32 C07 C06 119.385 1.50 +VOY N09 C08 C27 124.428 1.50 +VOY N09 C08 C07 119.229 1.50 +VOY C27 C08 C07 116.343 1.50 +VOY C11 C10 C26 119.348 1.50 +VOY C11 C10 N09 120.236 2.62 +VOY C26 C10 N09 120.416 3.00 +VOY C12 C11 C10 121.009 1.50 +VOY C12 C11 H7 119.540 1.50 +VOY C10 C11 H7 119.451 1.50 +VOY C13 C12 C11 120.091 1.50 +VOY C13 C12 H8 120.031 1.50 +VOY C11 C12 H8 119.878 1.50 +VOY O14 C13 C12 120.043 3.00 +VOY O14 C13 C24 119.219 3.00 +VOY C12 C13 C24 120.738 1.50 +VOY C23 C15 O14 120.958 3.00 +VOY C23 C15 C16 119.771 3.00 +VOY O14 C15 C16 119.271 3.00 +VOY C15 C16 C17 119.535 2.90 +VOY C15 C16 H9 120.108 2.02 +VOY C17 C16 H9 120.357 1.50 +VOY N21 C17 C16 120.197 1.50 +VOY N21 C17 N18 108.143 1.50 +VOY C16 C17 N18 131.659 3.00 +VOY N20 C19 N18 114.335 3.00 +VOY N20 C19 H10 122.557 1.50 +VOY N18 C19 H10 123.108 1.50 +VOY C23 C22 N21 119.909 3.00 +VOY C23 C22 H11 120.516 2.69 +VOY N21 C22 H11 119.575 2.49 +VOY C22 C23 C15 119.770 1.90 +VOY C22 C23 H12 119.768 1.50 +VOY C15 C23 H12 120.462 1.85 +VOY C13 C24 C26 118.274 1.50 +VOY C13 C24 C25 120.254 1.50 +VOY C26 C24 C25 121.471 1.50 +VOY C24 C25 H13 109.613 1.50 +VOY C24 C25 H14 109.613 1.50 +VOY C24 C25 H15 109.613 1.50 +VOY H13 C25 H14 109.334 1.91 +VOY H13 C25 H15 109.334 1.91 +VOY H14 C25 H15 109.334 1.91 +VOY C24 C26 C10 120.540 1.50 +VOY C24 C26 H16 119.513 1.50 +VOY C10 C26 H16 119.947 1.50 +VOY C28 C27 C08 124.290 1.50 +VOY C28 C27 C30 116.091 1.50 +VOY C08 C27 C30 119.619 1.50 +VOY N29 C28 C27 180.000 3.00 +VOY C27 C30 N31 125.386 1.50 +VOY C27 C30 H17 117.752 1.50 +VOY N31 C30 H17 116.862 1.50 +VOY C07 C32 C33 120.269 1.50 +VOY C07 C32 H18 119.640 1.50 +VOY C33 C32 H18 120.091 1.50 +VOY C32 C33 N34 122.917 3.00 +VOY C32 C33 C04 120.580 1.50 +VOY N34 C33 C04 116.503 3.00 +VOY O42 C35 C36 122.966 1.70 +VOY O42 C35 N34 122.398 1.50 +VOY C36 C35 N34 114.636 1.61 +VOY C37 C36 C35 122.368 1.50 +VOY C37 C36 H19 119.948 3.00 +VOY C35 C36 H19 117.684 1.66 +VOY C38 C37 C36 127.288 1.50 +VOY C38 C37 H21 116.091 1.50 +VOY C36 C37 H21 116.621 3.00 +VOY N39 C38 C37 113.567 3.00 +VOY N39 C38 H23 108.711 1.96 +VOY N39 C38 H24 108.711 1.96 +VOY C37 C38 H23 108.375 1.50 +VOY C37 C38 H24 108.375 1.50 +VOY H23 C38 H24 108.011 1.50 +VOY N39 C40 H25 109.518 1.50 +VOY N39 C40 H26 109.518 1.50 +VOY N39 C40 H27 109.518 1.50 +VOY H25 C40 H26 109.430 1.62 +VOY H25 C40 H27 109.430 1.62 +VOY H26 C40 H27 109.430 1.62 +VOY N39 C41 H28 109.518 1.50 +VOY N39 C41 H29 109.518 1.50 +VOY N39 C41 H30 109.518 1.50 +VOY H28 C41 H29 109.430 1.62 +VOY H28 C41 H30 109.430 1.62 +VOY H29 C41 H30 109.430 1.62 +VOY C10 N09 C08 125.756 3.00 +VOY C10 N09 H31 117.025 3.00 +VOY C08 N09 H31 117.219 1.50 +VOY C19 N18 C17 104.284 1.50 +VOY N21 N20 C19 105.564 3.00 +VOY C22 N21 N20 131.509 3.00 +VOY C22 N21 C17 120.818 3.00 +VOY N20 N21 C17 107.673 1.50 +VOY C30 N31 C06 117.191 1.50 +VOY C35 N34 C33 127.108 3.00 +VOY C35 N34 H32 116.569 3.00 +VOY C33 N34 H32 116.323 3.00 +VOY C41 N39 C40 109.297 3.00 +VOY C41 N39 C38 110.410 3.00 +VOY C40 N39 C38 110.410 3.00 +VOY C04 O03 C02 117.354 3.00 +VOY C15 O14 C13 118.145 3.00 loop_ _chem_comp_tor.comp_id @@ -323,50 +401,49 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VOY sp3_sp3_22 H1 C01 C02 O03 180.000 10.0 3 -VOY const_50 O14 C13 C24 C25 0.000 10.0 2 -VOY sp2_sp2_3 C12 C13 O14 C15 180.000 5.0 2 -VOY const_83 O14 C15 C16 C17 180.000 10.0 2 -VOY const_57 O14 C15 C23 C22 180.000 10.0 2 -VOY sp2_sp2_1 C23 C15 O14 C13 180.000 5.0 2 -VOY const_71 C15 C16 C17 N21 0.000 10.0 2 -VOY const_85 N21 C17 N18 C19 0.000 10.0 2 -VOY const_67 C16 C17 N21 C22 0.000 10.0 2 -VOY const_79 N20 C19 N18 C17 0.000 10.0 2 -VOY const_77 N18 C19 N20 N21 0.000 10.0 2 -VOY const_59 N21 C22 C23 C15 0.000 10.0 2 -VOY const_64 C23 C22 N21 N20 180.000 10.0 2 -VOY sp2_sp3_7 C13 C24 C25 H13 150.000 10.0 6 -VOY const_53 C25 C24 C26 C10 180.000 10.0 2 -VOY sp3_sp3_19 C01 C02 O03 C04 180.000 10.0 3 -VOY other_tor_1 N29 C28 C27 C08 90.000 10.0 1 -VOY const_31 C28 C27 C30 N31 180.000 10.0 2 -VOY const_33 C27 C30 N31 C06 0.000 10.0 2 -VOY const_sp2_sp2_6 C07 C32 C33 N34 180.000 5.0 2 -VOY sp2_sp2_25 C32 C33 N34 C35 180.000 5.0 2 -VOY sp2_sp2_19 O42 C35 C36 C37 0.000 5.0 2 -VOY sp2_sp2_23 O42 C35 N34 C33 0.000 5.0 2 -VOY sp2_sp2_9 C35 C36 C37 C38 180.000 5.0 2 -VOY sp2_sp3_2 C36 C37 C38 N39 120.000 10.0 6 -VOY sp3_sp3_14 C37 C38 N39 C41 -60.000 10.0 3 -VOY sp3_sp3_7 H25 C40 N39 C41 180.000 10.0 3 -VOY const_sp2_sp2_4 O03 C04 C33 N34 0.000 5.0 2 -VOY const_95 O03 C04 C05 C06 180.000 10.0 2 -VOY sp2_sp2_29 C33 C04 O03 C02 180.000 5.0 2 -VOY sp3_sp3_2 H28 C41 N39 C40 -60.000 10.0 3 -VOY const_76 C19 N20 N21 C22 180.000 10.0 2 -VOY const_17 C04 C05 C06 C07 0.000 10.0 2 -VOY const_91 C07 C06 N31 C30 0.000 10.0 2 -VOY const_13 N31 C06 C07 C08 0.000 10.0 2 -VOY const_11 C08 C07 C32 C33 180.000 10.0 2 -VOY const_24 C32 C07 C08 N09 0.000 10.0 2 -VOY const_28 N09 C08 C27 C28 0.000 10.0 2 -VOY sp2_sp2_13 C27 C08 N09 C10 180.000 5.0 2 -VOY const_89 N09 C10 C26 C24 180.000 10.0 2 -VOY sp2_sp2_5 C11 C10 N09 C08 180.000 5.0 2 -VOY const_37 N09 C10 C11 C12 180.000 10.0 2 -VOY const_39 C10 C11 C12 C13 0.000 10.0 2 -VOY const_44 C11 C12 C13 O14 180.000 10.0 2 +VOY sp3_sp3_1 H1 C01 C02 O03 180.000 10.0 3 +VOY const_0 O14 C13 C24 C25 0.000 0.0 1 +VOY sp2_sp2_1 C12 C13 O14 C15 180.000 5.0 2 +VOY sp2_sp2_2 O14 C15 C16 C17 180.000 5.0 1 +VOY sp2_sp2_3 O14 C15 C23 C22 180.000 5.0 1 +VOY sp2_sp2_4 C23 C15 O14 C13 180.000 5.0 2 +VOY sp2_sp2_5 C15 C16 C17 N21 0.000 5.0 1 +VOY const_1 N21 C17 N18 C19 0.000 0.0 1 +VOY const_2 C16 C17 N21 C22 0.000 0.0 1 +VOY const_3 N20 C19 N18 C17 0.000 0.0 1 +VOY const_4 N18 C19 N20 N21 0.000 0.0 1 +VOY sp2_sp2_6 N21 C22 C23 C15 0.000 5.0 1 +VOY sp2_sp2_7 C23 C22 N21 N20 180.000 5.0 1 +VOY sp2_sp3_1 C13 C24 C25 H13 150.000 20.0 6 +VOY const_5 C25 C24 C26 C10 180.000 0.0 1 +VOY sp2_sp3_2 C01 C02 O03 C04 180.000 20.0 3 +VOY const_6 C28 C27 C30 N31 180.000 0.0 1 +VOY const_7 C27 C30 N31 C06 0.000 0.0 1 +VOY const_8 C07 C32 C33 N34 180.000 0.0 1 +VOY sp2_sp2_8 C32 C33 N34 C35 180.000 5.0 2 +VOY sp2_sp2_9 O42 C35 C36 C37 0.000 5.0 2 +VOY sp2_sp2_10 O42 C35 N34 C33 0.000 5.0 2 +VOY sp2_sp2_11 C35 C36 C37 C38 180.000 5.0 2 +VOY sp2_sp3_3 C36 C37 C38 N39 120.000 20.0 6 +VOY sp3_sp3_2 C37 C38 N39 C41 -60.000 10.0 3 +VOY sp3_sp3_3 H25 C40 N39 C41 180.000 10.0 3 +VOY const_9 O03 C04 C33 N34 0.000 0.0 1 +VOY const_10 O03 C04 C05 C06 180.000 0.0 1 +VOY sp2_sp2_12 C33 C04 O03 C02 180.000 5.0 2 +VOY sp3_sp3_4 H28 C41 N39 C40 -60.000 10.0 3 +VOY const_11 C19 N20 N21 C22 180.000 0.0 1 +VOY const_12 C04 C05 C06 C07 0.000 0.0 1 +VOY const_13 C07 C06 N31 C30 0.000 0.0 1 +VOY const_14 N31 C06 C07 C08 0.000 0.0 1 +VOY const_15 C08 C07 C32 C33 180.000 0.0 1 +VOY const_16 C32 C07 C08 N09 0.000 0.0 1 +VOY const_17 N09 C08 C27 C28 0.000 0.0 1 +VOY sp2_sp2_13 C27 C08 N09 C10 180.000 5.0 2 +VOY const_18 N09 C10 C26 C24 180.000 0.0 1 +VOY sp2_sp2_14 C11 C10 N09 C08 180.000 5.0 2 +VOY const_19 N09 C10 C11 C12 180.000 0.0 1 +VOY const_20 C10 C11 C12 C13 0.000 0.0 1 +VOY const_21 C11 C12 C13 O14 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -383,69 +460,120 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -VOY plan-1 C15 0.020 -VOY plan-1 C16 0.020 -VOY plan-1 C17 0.020 -VOY plan-1 C19 0.020 -VOY plan-1 C22 0.020 -VOY plan-1 C23 0.020 -VOY plan-1 H10 0.020 -VOY plan-1 H11 0.020 -VOY plan-1 H12 0.020 -VOY plan-1 H9 0.020 -VOY plan-1 N18 0.020 -VOY plan-1 N20 0.020 -VOY plan-1 N21 0.020 -VOY plan-1 O14 0.020 -VOY plan-2 C04 0.020 -VOY plan-2 C05 0.020 -VOY plan-2 C06 0.020 -VOY plan-2 C07 0.020 -VOY plan-2 C08 0.020 -VOY plan-2 C27 0.020 -VOY plan-2 C28 0.020 -VOY plan-2 C30 0.020 -VOY plan-2 C32 0.020 -VOY plan-2 C33 0.020 -VOY plan-2 H17 0.020 -VOY plan-2 H18 0.020 -VOY plan-2 H6 0.020 -VOY plan-2 N09 0.020 -VOY plan-2 N31 0.020 -VOY plan-2 N34 0.020 -VOY plan-2 O03 0.020 -VOY plan-3 C10 0.020 -VOY plan-3 C11 0.020 -VOY plan-3 C12 0.020 -VOY plan-3 C13 0.020 -VOY plan-3 C24 0.020 -VOY plan-3 C25 0.020 -VOY plan-3 C26 0.020 -VOY plan-3 H16 0.020 -VOY plan-3 H7 0.020 -VOY plan-3 H8 0.020 -VOY plan-3 N09 0.020 -VOY plan-3 O14 0.020 -VOY plan-4 C35 0.020 -VOY plan-4 C36 0.020 -VOY plan-4 N34 0.020 -VOY plan-4 O42 0.020 -VOY plan-5 C35 0.020 -VOY plan-5 C36 0.020 -VOY plan-5 C37 0.020 -VOY plan-5 H19 0.020 -VOY plan-6 C36 0.020 -VOY plan-6 C37 0.020 -VOY plan-6 C38 0.020 -VOY plan-6 H21 0.020 -VOY plan-7 C08 0.020 -VOY plan-7 C10 0.020 -VOY plan-7 H31 0.020 -VOY plan-7 N09 0.020 -VOY plan-8 C33 0.020 -VOY plan-8 C35 0.020 -VOY plan-8 H32 0.020 -VOY plan-8 N34 0.020 +VOY plan-1 C10 0.020 +VOY plan-1 C11 0.020 +VOY plan-1 C12 0.020 +VOY plan-1 C13 0.020 +VOY plan-1 C24 0.020 +VOY plan-1 C25 0.020 +VOY plan-1 C26 0.020 +VOY plan-1 H16 0.020 +VOY plan-1 H7 0.020 +VOY plan-1 H8 0.020 +VOY plan-1 N09 0.020 +VOY plan-1 O14 0.020 +VOY plan-2 C16 0.020 +VOY plan-2 C17 0.020 +VOY plan-2 C19 0.020 +VOY plan-2 C22 0.020 +VOY plan-2 H10 0.020 +VOY plan-2 N18 0.020 +VOY plan-2 N20 0.020 +VOY plan-2 N21 0.020 +VOY plan-3 C05 0.020 +VOY plan-3 C06 0.020 +VOY plan-3 C07 0.020 +VOY plan-3 C08 0.020 +VOY plan-3 C27 0.020 +VOY plan-3 C28 0.020 +VOY plan-3 C30 0.020 +VOY plan-3 C32 0.020 +VOY plan-3 H17 0.020 +VOY plan-3 N09 0.020 +VOY plan-3 N31 0.020 +VOY plan-4 C04 0.020 +VOY plan-4 C05 0.020 +VOY plan-4 C06 0.020 +VOY plan-4 C07 0.020 +VOY plan-4 C08 0.020 +VOY plan-4 C32 0.020 +VOY plan-4 C33 0.020 +VOY plan-4 H18 0.020 +VOY plan-4 H6 0.020 +VOY plan-4 N31 0.020 +VOY plan-4 N34 0.020 +VOY plan-4 O03 0.020 +VOY plan-5 C15 0.020 +VOY plan-5 C16 0.020 +VOY plan-5 C23 0.020 +VOY plan-5 O14 0.020 +VOY plan-6 C15 0.020 +VOY plan-6 C16 0.020 +VOY plan-6 C17 0.020 +VOY plan-6 H9 0.020 +VOY plan-7 C22 0.020 +VOY plan-7 C23 0.020 +VOY plan-7 H11 0.020 +VOY plan-7 N21 0.020 +VOY plan-8 C15 0.020 +VOY plan-8 C22 0.020 +VOY plan-8 C23 0.020 +VOY plan-8 H12 0.020 +VOY plan-9 C35 0.020 +VOY plan-9 C36 0.020 +VOY plan-9 N34 0.020 +VOY plan-9 O42 0.020 +VOY plan-10 C35 0.020 +VOY plan-10 C36 0.020 +VOY plan-10 C37 0.020 +VOY plan-10 H19 0.020 +VOY plan-11 C36 0.020 +VOY plan-11 C37 0.020 +VOY plan-11 C38 0.020 +VOY plan-11 H21 0.020 +VOY plan-12 C08 0.020 +VOY plan-12 C10 0.020 +VOY plan-12 H31 0.020 +VOY plan-12 N09 0.020 +VOY plan-13 C33 0.020 +VOY plan-13 C35 0.020 +VOY plan-13 H32 0.020 +VOY plan-13 N34 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VOY ring-1 C10 YES +VOY ring-1 C11 YES +VOY ring-1 C12 YES +VOY ring-1 C13 YES +VOY ring-1 C24 YES +VOY ring-1 C26 YES +VOY ring-2 C15 NO +VOY ring-2 C16 NO +VOY ring-2 C17 NO +VOY ring-2 C22 NO +VOY ring-2 C23 NO +VOY ring-2 N21 NO +VOY ring-3 C17 YES +VOY ring-3 C19 YES +VOY ring-3 N18 YES +VOY ring-3 N20 YES +VOY ring-3 N21 YES +VOY ring-4 C06 YES +VOY ring-4 C07 YES +VOY ring-4 C08 YES +VOY ring-4 C27 YES +VOY ring-4 C30 YES +VOY ring-4 N31 YES +VOY ring-5 C04 YES +VOY ring-5 C05 YES +VOY ring-5 C06 YES +VOY ring-5 C07 YES +VOY ring-5 C32 YES +VOY ring-5 C33 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -453,20 +581,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -VOY SMILES ACDLabs 12.01 CCOc2cc1ncc(c(c1cc2NC([C@H]=[C@H]CN(C)C)=O)Nc3cc(c(cc3)Oc5cc4ncnn4cc5)C)C#N -VOY InChI InChI 1.03 InChI=1S/C31H30N8O3/c1-5-41-28-16-25-24(15-26(28)37-30(40)7-6-11-38(3)4)31(21(17-32)18-33-25)36-22-8-9-27(20(2)13-22)42-23-10-12-39-29(14-23)34-19-35-39/h6-10,12-16,18-19H,5,11H2,1-4H3,(H,33,36)(H,37,40)/b7-6+ -VOY InChIKey InChI 1.03 XBWYQGMQBNVPMF-VOTSOKGWSA-N -VOY SMILES_CANONICAL CACTVS 3.385 CCOc1cc2ncc(C#N)c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c2cc1NC(=O)/C=C/CN(C)C -VOY SMILES CACTVS 3.385 CCOc1cc2ncc(C#N)c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c2cc1NC(=O)C=CCN(C)C -VOY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CCOc1cc2c(cc1NC(=O)/C=C/CN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3)C)Oc4ccn5c(c4)ncn5 -VOY SMILES "OpenEye OEToolkits" 2.0.7 CCOc1cc2c(cc1NC(=O)C=CCN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3)C)Oc4ccn5c(c4)ncn5 +VOY SMILES ACDLabs 12.01 "CCOc2cc1ncc(c(c1cc2NC([C@H]=[C@H]CN(C)C)=O)Nc3cc(c(cc3)Oc5cc4ncnn4cc5)C)C#N" +VOY InChI InChI 1.03 "InChI=1S/C31H30N8O3/c1-5-41-28-16-25-24(15-26(28)37-30(40)7-6-11-38(3)4)31(21(17-32)18-33-25)36-22-8-9-27(20(2)13-22)42-23-10-12-39-29(14-23)34-19-35-39/h6-10,12-16,18-19H,5,11H2,1-4H3,(H,33,36)(H,37,40)/b7-6+" +VOY InChIKey InChI 1.03 XBWYQGMQBNVPMF-VOTSOKGWSA-N +VOY SMILES_CANONICAL CACTVS 3.385 "CCOc1cc2ncc(C#N)c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c2cc1NC(=O)/C=C/CN(C)C" +VOY SMILES CACTVS 3.385 "CCOc1cc2ncc(C#N)c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c2cc1NC(=O)C=CCN(C)C" +VOY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOc1cc2c(cc1NC(=O)/C=C/CN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3)C)Oc4ccn5c(c4)ncn5" +VOY SMILES "OpenEye OEToolkits" 2.0.7 "CCOc1cc2c(cc1NC(=O)C=CCN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3)C)Oc4ccn5c(c4)ncn5" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VOY acedrg 243 "dictionary generator" -VOY acedrg_database 11 "data source" -VOY rdkit 2017.03.2 "Chemoinformatics tool" -VOY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VOY acedrg 326 "dictionary generator" +VOY acedrg_database 12 "data source" +VOY rdkit 2023.03.3 "Chemoinformatics tool" +VOY servalcat 0.4.120 'optimization tool' diff --git a/v/VP7.cif b/v/VP7.cif index defeb792e..6a855fea1 100644 --- a/v/VP7.cif +++ b/v/VP7.cif @@ -13,116 +13,167 @@ data_comp_VP7 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VP7 N1 N NRD6 0 174.993 18.898 48.205 -VP7 N3 N NRD6 0 176.782 19.489 46.721 -VP7 C4 C CR6 0 175.707 18.730 47.064 -VP7 C5 C CR6 0 177.194 20.466 47.565 -VP7 C6 C CR5 0 178.369 21.259 47.171 -VP7 C7 C CR56 0 179.431 20.719 46.346 -VP7 C8 C CR16 0 179.681 19.482 45.727 -VP7 C10 C CSP 0 181.118 18.057 44.334 -VP7 C13 C CH3 0 182.048 15.917 41.765 -VP7 C15 C CR16 0 181.761 20.372 44.840 -VP7 C17 C CR56 0 180.375 21.756 46.185 -VP7 C20 C CH2 0 176.783 23.151 49.068 -VP7 C1 C CH2 0 176.902 21.772 49.715 -VP7 C11 C CSP 0 181.338 16.993 43.846 -VP7 C12 C CT 0 181.568 15.695 43.189 -VP7 C14 C CH3 0 180.302 14.846 43.229 -VP7 C16 C CR16 0 181.542 21.597 45.437 -VP7 C18 C CR5 0 178.714 22.564 47.469 -VP7 C19 C CH2 0 178.011 23.608 48.286 -VP7 C2 C CR6 0 176.493 20.670 48.765 -VP7 C3 C CR16 0 175.396 19.871 49.034 -VP7 C9 C CR6 0 180.847 19.316 44.976 -VP7 N2 N NH2 0 175.328 17.766 46.220 -VP7 N4 N NR5 0 179.912 22.848 46.874 -VP7 O1 O OH1 0 182.602 14.987 43.895 -VP7 H1 H H 0 179.076 18.774 45.814 -VP7 H2 H H 0 182.244 15.059 41.351 -VP7 H3 H H 0 182.853 16.464 41.774 -VP7 H4 H H 0 181.355 16.371 41.255 -VP7 H5 H H 0 182.542 20.243 44.331 -VP7 H6 H H 0 176.601 23.807 49.773 -VP7 H7 H H 0 176.010 23.150 48.464 -VP7 H8 H H 0 176.329 21.746 50.511 -VP7 H9 H H 0 177.828 21.628 50.005 -VP7 H10 H H 0 180.493 13.992 43.657 -VP7 H11 H H 0 179.985 14.685 42.323 -VP7 H12 H H 0 179.609 15.307 43.733 -VP7 H13 H H 0 182.157 22.302 45.343 -VP7 H14 H H 0 178.652 23.979 48.918 -VP7 H15 H H 0 177.742 24.330 47.690 -VP7 H16 H H 0 174.919 20.009 49.831 -VP7 H17 H H 0 174.667 17.229 46.435 -VP7 H18 H H 0 175.741 17.669 45.451 -VP7 H19 H H 0 180.327 23.627 46.926 -VP7 H20 H H 0 183.318 15.446 43.892 +VP7 N1 N1 N N20 0 -2.981 -1.438 3.199 +VP7 N3 N2 N N20 0 -1.587 -1.101 1.290 +VP7 C4 C1 C CR6 0 -1.890 -1.712 2.453 +VP7 C5 C2 C CR6 0 -2.431 -0.173 0.805 +VP7 C6 C3 C CR5 0 -2.065 0.480 -0.463 +VP7 C7 C4 C CR56 0 -0.715 0.579 -0.970 +VP7 C8 C5 C CR16 0 0.553 0.224 -0.494 +VP7 C10 C6 C CSP 0 2.985 0.127 -0.786 +VP7 C13 C7 C CH3 0 6.142 -1.360 -0.970 +VP7 C15 C8 C CR16 0 1.546 1.142 -2.507 +VP7 C17 C9 C CR56 0 -0.803 1.231 -2.217 +VP7 C20 C10 C CH2 0 -5.223 0.919 -0.285 +VP7 C1 C11 C CH2 0 -4.560 1.238 1.055 +VP7 C11 C12 C CSP 0 4.069 -0.185 -0.387 +VP7 C12 C13 C CT 0 5.408 -0.572 0.106 +VP7 C14 C14 C CH3 0 5.265 -1.362 1.402 +VP7 C16 C15 C CR16 0 0.316 1.517 -2.994 +VP7 C18 C16 C CR5 0 -2.913 1.044 -1.464 +VP7 C19 C17 C CH2 0 -4.400 1.224 -1.539 +VP7 C2 C18 C CR6 0 -3.589 0.182 1.537 +VP7 C3 C19 C CR16 0 -3.805 -0.499 2.726 +VP7 C9 C20 C CR6 0 1.677 0.501 -1.266 +VP7 N2 N3 N NH2 0 -1.042 -2.650 2.902 +VP7 N4 N4 N NH1 0 -2.127 1.493 -2.476 +VP7 O1 O1 O OH1 0 6.190 0.607 0.355 +VP7 H1 H1 H H 0 0.650 -0.203 0.334 +VP7 H2 H2 H H 0 7.035 -1.592 -0.658 +VP7 H3 H3 H H 0 6.215 -0.816 -1.773 +VP7 H4 H4 H H 0 5.648 -2.173 -1.178 +VP7 H5 H5 H H 0 2.318 1.323 -3.019 +VP7 H6 H6 H H 0 -5.455 -0.023 -0.293 +VP7 H7 H7 H H 0 -6.056 1.414 -0.337 +VP7 H8 H8 H H 0 -4.087 2.093 0.980 +VP7 H9 H9 H H 0 -5.265 1.361 1.724 +VP7 H10 H10 H H 0 4.762 -2.179 1.236 +VP7 H11 H11 H H 0 4.790 -0.822 2.057 +VP7 H12 H12 H H 0 6.146 -1.587 1.750 +VP7 H13 H13 H H 0 0.232 1.944 -3.832 +VP7 H14 H14 H H 0 -4.734 0.661 -2.261 +VP7 H15 H15 H H 0 -4.577 2.148 -1.794 +VP7 H16 H16 H H 0 -4.578 -0.290 3.232 +VP7 H17 H17 H H 0 -1.205 -3.070 3.656 +VP7 H18 H18 H H 0 -0.319 -2.850 2.445 +VP7 H19 H19 H H 0 -2.428 1.888 -3.197 +VP7 H20 H20 H H 0 5.782 1.159 0.857 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VP7 N1 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){1|C<3>,1|C<4>} +VP7 N3 N[6a](C[6a]C[5a]C[6a])(C[6a]N[6a]N){1|C<4>,3|C<3>} +VP7 C4 C[6a](N[6a]C[6a])2(NHH){1|H<1>,2|C<3>} +VP7 C5 C[6a](C[5a]C[5a,6a]C[5a])(C[6a]C[6a]C)(N[6a]C[6a]){1|C<4>,1|H<1>,1|N<2>,2|C<3>,2|N<3>} +VP7 C6 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]N[5a]C){1|C<4>,2|H<1>,4|C<3>} +VP7 C7 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C[6a])(C[6a]C[6a]H){1|C<2>,1|C<4>,1|N<2>,2|C<3>,2|H<1>} +VP7 C8 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(H){1|H<1>,1|N<3>,3|C<3>} +VP7 C10 C(C[6a]C[6a]2)(CC) +VP7 C13 C(CCCO)(H)3 +VP7 C15 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<3>} +VP7 C17 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>} +VP7 C20 C(CC[5a]HH)(CC[6a]HH)(H)2 +VP7 C1 C(C[6a]C[6a]2)(CCHH)(H)2 +VP7 C11 C(CC[6a])(CCCO) +VP7 C12 C(CH3)2(CC)(OH) +VP7 C14 C(CCCO)(H)3 +VP7 C16 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +VP7 C18 C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CCHH){1|N<2>,3|C<3>} +VP7 C19 C(C[5a]C[5a]N[5a])(CCHH)(H)2 +VP7 C2 C[6a](C[6a]C[5a]N[6a])(C[6a]N[6a]H)(CCHH){3|C<3>} +VP7 C3 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,1|N<2>,1|N<3>} +VP7 C9 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC){1|H<1>,2|C<3>} +VP7 N2 N(C[6a]N[6a]2)(H)2 +VP7 N4 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>} +VP7 O1 O(CC3)(H) +VP7 H1 H(C[6a]C[5a,6a]C[6a]) +VP7 H2 H(CCHH) +VP7 H3 H(CCHH) +VP7 H4 H(CCHH) +VP7 H5 H(C[6a]C[6a]2) +VP7 H6 H(CCCH) +VP7 H7 H(CCCH) +VP7 H8 H(CC[6a]CH) +VP7 H9 H(CC[6a]CH) +VP7 H10 H(CCHH) +VP7 H11 H(CCHH) +VP7 H12 H(CCHH) +VP7 H13 H(C[6a]C[5a,6a]C[6a]) +VP7 H14 H(CC[5a]CH) +VP7 H15 H(CC[5a]CH) +VP7 H16 H(C[6a]C[6a]N[6a]) +VP7 H17 H(NC[6a]H) +VP7 H18 H(NC[6a]H) +VP7 H19 H(N[5a]C[5a,6a]C[5a]) +VP7 H20 H(OC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VP7 C13 C12 SINGLE n 1.517 0.0132 1.517 0.0132 -VP7 C12 O1 SINGLE n 1.437 0.0100 1.437 0.0100 -VP7 C12 C14 SINGLE n 1.517 0.0132 1.517 0.0132 -VP7 C11 C12 SINGLE n 1.471 0.0100 1.471 0.0100 -VP7 C10 C11 TRIPLE n 1.191 0.0100 1.191 0.0100 -VP7 C10 C9 SINGLE n 1.439 0.0120 1.439 0.0120 -VP7 C15 C9 DOUBLE y 1.399 0.0124 1.399 0.0124 -VP7 C8 C9 SINGLE y 1.392 0.0107 1.392 0.0107 -VP7 C15 C16 SINGLE y 1.378 0.0106 1.378 0.0106 -VP7 C7 C8 DOUBLE y 1.398 0.0100 1.398 0.0100 -VP7 C4 N2 SINGLE n 1.334 0.0100 1.334 0.0100 +VP7 C13 C12 SINGLE n 1.519 0.0100 1.519 0.0100 +VP7 C12 O1 SINGLE n 1.435 0.0100 1.435 0.0100 +VP7 C12 C14 SINGLE n 1.519 0.0100 1.519 0.0100 +VP7 C11 C12 SINGLE n 1.479 0.0100 1.479 0.0100 +VP7 C10 C11 TRIPLE n 1.196 0.0100 1.196 0.0100 +VP7 C10 C9 SINGLE n 1.443 0.0100 1.443 0.0100 +VP7 C15 C9 DOUBLE y 1.405 0.0100 1.405 0.0100 +VP7 C8 C9 SINGLE y 1.391 0.0100 1.391 0.0100 +VP7 C15 C16 SINGLE y 1.377 0.0100 1.377 0.0100 +VP7 C7 C8 DOUBLE y 1.395 0.0114 1.395 0.0114 +VP7 C4 N2 SINGLE n 1.340 0.0100 1.340 0.0100 VP7 C17 C16 DOUBLE y 1.392 0.0100 1.392 0.0100 -VP7 C7 C17 SINGLE y 1.411 0.0100 1.411 0.0100 -VP7 C6 C7 SINGLE y 1.444 0.0100 1.444 0.0100 -VP7 N3 C4 SINGLE y 1.355 0.0100 1.355 0.0100 -VP7 N3 C5 DOUBLE y 1.347 0.0121 1.347 0.0121 -VP7 N1 C4 DOUBLE y 1.352 0.0100 1.352 0.0100 -VP7 C17 N4 SINGLE y 1.375 0.0100 1.375 0.0100 -VP7 C5 C6 SINGLE n 1.457 0.0127 1.457 0.0127 -VP7 C6 C18 DOUBLE y 1.374 0.0100 1.374 0.0100 -VP7 C5 C2 SINGLE y 1.399 0.0113 1.399 0.0113 -VP7 N1 C3 SINGLE y 1.335 0.0118 1.335 0.0118 -VP7 C18 N4 SINGLE y 1.365 0.0100 1.365 0.0100 +VP7 C7 C17 SINGLE y 1.407 0.0100 1.407 0.0100 +VP7 C6 C7 SINGLE y 1.439 0.0100 1.439 0.0100 +VP7 N3 C4 SINGLE y 1.347 0.0185 1.347 0.0185 +VP7 N3 C5 DOUBLE y 1.342 0.0121 1.342 0.0121 +VP7 N1 C4 DOUBLE y 1.351 0.0100 1.351 0.0100 +VP7 C17 N4 SINGLE y 1.375 0.0100 1.375 0.0100 +VP7 C5 C6 SINGLE n 1.464 0.0100 1.464 0.0100 +VP7 C6 C18 DOUBLE y 1.413 0.0200 1.413 0.0200 +VP7 C5 C2 SINGLE y 1.401 0.0177 1.401 0.0177 +VP7 N1 C3 SINGLE y 1.337 0.0105 1.337 0.0105 +VP7 C18 N4 SINGLE y 1.359 0.0100 1.359 0.0100 VP7 C18 C19 SINGLE n 1.496 0.0100 1.496 0.0100 -VP7 C2 C3 DOUBLE y 1.378 0.0135 1.378 0.0135 -VP7 C1 C2 SINGLE n 1.512 0.0100 1.512 0.0100 -VP7 C20 C19 SINGLE n 1.525 0.0196 1.525 0.0196 -VP7 C20 C1 SINGLE n 1.529 0.0117 1.529 0.0117 -VP7 C8 H1 SINGLE n 1.082 0.0130 0.937 0.0100 -VP7 C13 H2 SINGLE n 1.089 0.0100 0.973 0.0146 -VP7 C13 H3 SINGLE n 1.089 0.0100 0.973 0.0146 -VP7 C13 H4 SINGLE n 1.089 0.0100 0.973 0.0146 -VP7 C15 H5 SINGLE n 1.082 0.0130 0.941 0.0161 -VP7 C20 H6 SINGLE n 1.089 0.0100 0.980 0.0178 -VP7 C20 H7 SINGLE n 1.089 0.0100 0.980 0.0178 -VP7 C1 H8 SINGLE n 1.089 0.0100 0.981 0.0150 -VP7 C1 H9 SINGLE n 1.089 0.0100 0.981 0.0150 -VP7 C14 H10 SINGLE n 1.089 0.0100 0.973 0.0146 -VP7 C14 H11 SINGLE n 1.089 0.0100 0.973 0.0146 -VP7 C14 H12 SINGLE n 1.089 0.0100 0.973 0.0146 -VP7 C16 H13 SINGLE n 1.082 0.0130 0.940 0.0114 -VP7 C19 H14 SINGLE n 1.089 0.0100 0.974 0.0100 -VP7 C19 H15 SINGLE n 1.089 0.0100 0.974 0.0100 -VP7 C3 H16 SINGLE n 1.082 0.0130 0.940 0.0200 -VP7 N2 H17 SINGLE n 1.016 0.0100 0.877 0.0200 -VP7 N2 H18 SINGLE n 1.016 0.0100 0.877 0.0200 -VP7 N4 H19 SINGLE n 1.016 0.0100 0.884 0.0200 -VP7 O1 H20 SINGLE n 0.970 0.0120 0.848 0.0200 +VP7 C2 C3 DOUBLE y 1.384 0.0145 1.384 0.0145 +VP7 C1 C2 SINGLE n 1.511 0.0100 1.511 0.0100 +VP7 C20 C19 SINGLE n 1.528 0.0100 1.528 0.0100 +VP7 C20 C1 SINGLE n 1.525 0.0179 1.525 0.0179 +VP7 C8 H1 SINGLE n 1.085 0.0150 0.938 0.0119 +VP7 C13 H2 SINGLE n 1.092 0.0100 0.973 0.0153 +VP7 C13 H3 SINGLE n 1.092 0.0100 0.973 0.0153 +VP7 C13 H4 SINGLE n 1.092 0.0100 0.973 0.0153 +VP7 C15 H5 SINGLE n 1.085 0.0150 0.944 0.0168 +VP7 C20 H6 SINGLE n 1.092 0.0100 0.970 0.0100 +VP7 C20 H7 SINGLE n 1.092 0.0100 0.970 0.0100 +VP7 C1 H8 SINGLE n 1.092 0.0100 0.979 0.0139 +VP7 C1 H9 SINGLE n 1.092 0.0100 0.979 0.0139 +VP7 C14 H10 SINGLE n 1.092 0.0100 0.973 0.0153 +VP7 C14 H11 SINGLE n 1.092 0.0100 0.973 0.0153 +VP7 C14 H12 SINGLE n 1.092 0.0100 0.973 0.0153 +VP7 C16 H13 SINGLE n 1.085 0.0150 0.945 0.0100 +VP7 C19 H14 SINGLE n 1.092 0.0100 0.975 0.0200 +VP7 C19 H15 SINGLE n 1.092 0.0100 0.975 0.0200 +VP7 C3 H16 SINGLE n 1.085 0.0150 0.947 0.0200 +VP7 N2 H17 SINGLE n 1.013 0.0120 0.877 0.0200 +VP7 N2 H18 SINGLE n 1.013 0.0120 0.877 0.0200 +VP7 N4 H19 SINGLE n 1.013 0.0120 0.875 0.0200 +VP7 O1 H20 SINGLE n 0.972 0.0180 0.846 0.0200 loop_ _chem_comp_angle.comp_id @@ -131,89 +182,89 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VP7 C4 N1 C3 116.133 1.50 -VP7 C4 N3 C5 117.674 1.50 -VP7 N2 C4 N3 118.040 1.50 -VP7 N2 C4 N1 118.327 1.50 -VP7 N3 C4 N1 123.633 1.50 -VP7 N3 C5 C6 117.222 1.81 -VP7 N3 C5 C2 120.677 1.50 -VP7 C6 C5 C2 122.101 1.64 -VP7 C7 C6 C5 122.211 1.50 -VP7 C7 C6 C18 107.833 1.50 -VP7 C5 C6 C18 129.956 1.94 -VP7 C8 C7 C17 119.182 1.50 -VP7 C8 C7 C6 133.783 1.50 -VP7 C17 C7 C6 107.035 1.50 -VP7 C9 C8 C7 118.869 1.50 -VP7 C9 C8 H1 120.562 1.50 -VP7 C7 C8 H1 120.569 1.50 -VP7 C11 C10 C9 177.148 2.11 -VP7 C12 C13 H2 109.579 1.50 -VP7 C12 C13 H3 109.579 1.50 -VP7 C12 C13 H4 109.579 1.50 -VP7 H2 C13 H3 109.441 1.50 -VP7 H2 C13 H4 109.441 1.50 -VP7 H3 C13 H4 109.441 1.50 -VP7 C9 C15 C16 121.619 1.50 -VP7 C9 C15 H5 119.310 1.50 -VP7 C16 C15 H5 119.071 1.50 -VP7 C16 C17 C7 122.250 1.50 -VP7 C16 C17 N4 130.052 1.50 -VP7 C7 C17 N4 107.698 1.50 -VP7 C19 C20 C1 113.440 2.25 -VP7 C19 C20 H6 108.882 1.50 -VP7 C19 C20 H7 108.882 1.50 -VP7 C1 C20 H6 108.750 1.50 -VP7 C1 C20 H7 108.750 1.50 -VP7 H6 C20 H7 107.715 1.50 -VP7 C2 C1 C20 114.108 2.12 -VP7 C2 C1 H8 108.906 1.50 -VP7 C2 C1 H9 108.906 1.50 -VP7 C20 C1 H8 108.612 1.50 -VP7 C20 C1 H9 108.612 1.50 -VP7 H8 C1 H9 107.745 1.50 -VP7 C12 C11 C10 177.225 1.72 -VP7 C13 C12 O1 107.932 2.16 -VP7 C13 C12 C14 111.537 1.50 -VP7 C13 C12 C11 110.170 1.50 -VP7 O1 C12 C14 107.932 2.16 -VP7 O1 C12 C11 109.191 1.50 -VP7 C14 C12 C11 110.170 1.50 -VP7 C12 C14 H10 109.579 1.50 -VP7 C12 C14 H11 109.579 1.50 -VP7 C12 C14 H12 109.579 1.50 -VP7 H10 C14 H11 109.441 1.50 -VP7 H10 C14 H12 109.441 1.50 -VP7 H11 C14 H12 109.441 1.50 -VP7 C15 C16 C17 117.724 1.50 -VP7 C15 C16 H13 121.235 1.50 -VP7 C17 C16 H13 121.041 1.50 -VP7 C6 C18 N4 108.056 1.50 -VP7 C6 C18 C19 128.857 1.76 -VP7 N4 C18 C19 123.087 1.50 -VP7 C18 C19 C20 113.782 1.52 -VP7 C18 C19 H14 108.808 1.50 -VP7 C18 C19 H15 108.808 1.50 -VP7 C20 C19 H14 108.831 1.50 -VP7 C20 C19 H15 108.831 1.50 -VP7 H14 C19 H15 107.832 1.50 -VP7 C5 C2 C3 119.371 1.50 -VP7 C5 C2 C1 119.588 1.66 -VP7 C3 C2 C1 121.041 1.64 -VP7 N1 C3 C2 122.512 1.50 -VP7 N1 C3 H16 118.766 1.50 -VP7 C2 C3 H16 118.721 1.50 -VP7 C10 C9 C15 119.560 1.50 -VP7 C10 C9 C8 120.084 1.50 -VP7 C15 C9 C8 120.356 1.50 -VP7 C4 N2 H17 119.826 1.50 -VP7 C4 N2 H18 119.826 1.50 -VP7 H17 N2 H18 120.348 1.96 -VP7 C17 N4 C18 109.378 1.50 -VP7 C17 N4 H19 125.402 1.50 -VP7 C18 N4 H19 125.220 1.50 -VP7 C12 O1 H20 109.320 1.50 +VP7 C4 N1 C3 116.164 1.64 +VP7 C4 N3 C5 117.452 1.50 +VP7 N2 C4 N3 117.729 1.84 +VP7 N2 C4 N1 117.984 1.50 +VP7 N3 C4 N1 124.287 2.05 +VP7 N3 C5 C6 116.574 2.46 +VP7 N3 C5 C2 121.486 1.75 +VP7 C6 C5 C2 121.940 2.82 +VP7 C7 C6 C5 122.707 1.50 +VP7 C7 C6 C18 107.596 1.50 +VP7 C5 C6 C18 129.698 3.00 +VP7 C8 C7 C17 119.201 1.50 +VP7 C8 C7 C6 133.570 3.00 +VP7 C17 C7 C6 107.229 1.50 +VP7 C9 C8 C7 118.726 1.50 +VP7 C9 C8 H1 120.533 1.50 +VP7 C7 C8 H1 120.742 1.50 +VP7 C11 C10 C9 180.000 3.00 +VP7 C12 C13 H2 109.503 1.50 +VP7 C12 C13 H3 109.503 1.50 +VP7 C12 C13 H4 109.503 1.50 +VP7 H2 C13 H3 109.423 1.92 +VP7 H2 C13 H4 109.423 1.92 +VP7 H3 C13 H4 109.423 1.92 +VP7 C9 C15 C16 121.747 1.50 +VP7 C9 C15 H5 119.285 1.50 +VP7 C16 C15 H5 118.968 1.50 +VP7 C16 C17 C7 122.314 1.50 +VP7 C16 C17 N4 130.086 1.50 +VP7 C7 C17 N4 107.600 1.50 +VP7 C19 C20 C1 113.912 3.00 +VP7 C19 C20 H6 108.913 1.50 +VP7 C19 C20 H7 108.913 1.50 +VP7 C1 C20 H6 108.675 1.50 +VP7 C1 C20 H7 108.675 1.50 +VP7 H6 C20 H7 107.693 2.03 +VP7 C2 C1 C20 114.117 3.00 +VP7 C2 C1 H8 108.878 1.50 +VP7 C2 C1 H9 108.878 1.50 +VP7 C20 C1 H8 108.466 1.50 +VP7 C20 C1 H9 108.466 1.50 +VP7 H8 C1 H9 107.667 2.49 +VP7 C12 C11 C10 180.000 3.00 +VP7 C13 C12 O1 108.191 3.00 +VP7 C13 C12 C14 111.160 1.50 +VP7 C13 C12 C11 109.930 1.50 +VP7 O1 C12 C14 108.191 3.00 +VP7 O1 C12 C11 109.352 1.79 +VP7 C14 C12 C11 109.930 1.50 +VP7 C12 C14 H10 109.503 1.50 +VP7 C12 C14 H11 109.503 1.50 +VP7 C12 C14 H12 109.503 1.50 +VP7 H10 C14 H11 109.423 1.92 +VP7 H10 C14 H12 109.423 1.92 +VP7 H11 C14 H12 109.423 1.92 +VP7 C15 C16 C17 117.708 1.50 +VP7 C15 C16 H13 121.176 1.50 +VP7 C17 C16 H13 121.116 1.50 +VP7 C6 C18 N4 108.201 1.50 +VP7 C6 C18 C19 128.879 3.00 +VP7 N4 C18 C19 122.920 1.93 +VP7 C18 C19 C20 113.077 2.69 +VP7 C18 C19 H14 108.867 1.50 +VP7 C18 C19 H15 108.867 1.50 +VP7 C20 C19 H14 108.796 1.50 +VP7 C20 C19 H15 108.796 1.50 +VP7 H14 C19 H15 107.798 1.50 +VP7 C5 C2 C3 117.496 3.00 +VP7 C5 C2 C1 120.623 3.00 +VP7 C3 C2 C1 121.881 1.59 +VP7 N1 C3 C2 123.115 1.50 +VP7 N1 C3 H16 118.324 1.50 +VP7 C2 C3 H16 118.561 1.50 +VP7 C10 C9 C15 119.884 1.67 +VP7 C10 C9 C8 119.811 1.50 +VP7 C15 C9 C8 120.305 1.50 +VP7 C4 N2 H17 119.879 3.00 +VP7 C4 N2 H18 119.879 3.00 +VP7 H17 N2 H18 120.242 3.00 +VP7 C17 N4 C18 109.374 1.50 +VP7 C17 N4 H19 125.403 2.07 +VP7 C18 N4 H19 125.223 2.75 +VP7 C12 O1 H20 108.762 3.00 loop_ _chem_comp_tor.comp_id @@ -225,33 +276,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VP7 const_38 N2 C4 N1 C3 180.000 10.0 2 -VP7 const_55 C2 C3 N1 C4 0.000 10.0 2 -VP7 const_17 C15 C16 C17 C7 0.000 10.0 2 -VP7 const_31 C16 C17 N4 C18 180.000 10.0 2 -VP7 sp3_sp3_31 C2 C1 C20 C19 180.000 10.0 3 -VP7 sp3_sp3_22 C18 C19 C20 C1 180.000 10.0 3 -VP7 sp2_sp3_8 C5 C2 C1 C20 -90.000 10.0 6 -VP7 sp3_sp3_19 C13 C12 C14 H10 -60.000 10.0 3 -VP7 sp3_sp3_10 C13 C12 O1 H20 180.000 10.0 3 -VP7 sp2_sp3_2 C6 C18 C19 C20 -90.000 10.0 6 -VP7 const_35 C19 C18 N4 C17 180.000 10.0 2 -VP7 const_49 C1 C2 C3 N1 180.000 10.0 2 -VP7 const_40 N2 C4 N3 C5 180.000 10.0 2 -VP7 const_42 C6 C5 N3 C4 180.000 10.0 2 -VP7 sp2_sp2_1 N3 C4 N2 H17 180.000 5.0 2 -VP7 const_45 C1 C2 C5 N3 180.000 10.0 2 -VP7 sp2_sp2_7 N3 C5 C6 C7 0.000 5.0 2 -VP7 const_53 C19 C18 C6 C7 180.000 10.0 2 -VP7 const_24 C5 C6 C7 C8 0.000 10.0 2 -VP7 const_25 C16 C17 C7 C8 0.000 10.0 2 -VP7 const_sp2_sp2_1 C17 C7 C8 C9 0.000 5.0 2 -VP7 const_sp2_sp2_6 C7 C8 C9 C10 180.000 5.0 2 -VP7 other_tor_1 C9 C10 C11 C12 180.000 10.0 1 -VP7 other_tor_2 C11 C10 C9 C15 90.000 10.0 1 -VP7 sp3_sp3_4 O1 C12 C13 H2 60.000 10.0 3 -VP7 const_13 C9 C15 C16 C17 0.000 10.0 2 -VP7 const_10 C16 C15 C9 C10 180.000 10.0 2 +VP7 const_0 N2 C4 N1 C3 180.000 0.0 1 +VP7 const_1 C2 C3 N1 C4 0.000 0.0 1 +VP7 const_2 C15 C16 C17 C7 0.000 0.0 1 +VP7 const_3 C16 C17 N4 C18 180.000 0.0 1 +VP7 sp3_sp3_1 C2 C1 C20 C19 180.000 10.0 3 +VP7 sp3_sp3_2 C18 C19 C20 C1 180.000 10.0 3 +VP7 sp2_sp3_1 C5 C2 C1 C20 -90.000 20.0 6 +VP7 sp3_sp3_3 C13 C12 C14 H10 -60.000 10.0 3 +VP7 sp3_sp3_4 C13 C12 O1 H20 180.000 10.0 3 +VP7 sp2_sp3_2 C6 C18 C19 C20 -90.000 20.0 6 +VP7 const_4 C19 C18 N4 C17 180.000 0.0 1 +VP7 const_5 C1 C2 C3 N1 180.000 0.0 1 +VP7 const_6 N2 C4 N3 C5 180.000 0.0 1 +VP7 const_7 C6 C5 N3 C4 180.000 0.0 1 +VP7 sp2_sp2_1 N3 C4 N2 H17 180.000 5.0 2 +VP7 const_8 C1 C2 C5 N3 180.000 0.0 1 +VP7 sp2_sp2_2 N3 C5 C6 C7 0.000 5.0 2 +VP7 const_9 C19 C18 C6 C7 180.000 0.0 1 +VP7 const_10 C5 C6 C7 C8 0.000 0.0 1 +VP7 const_11 C16 C17 C7 C8 0.000 0.0 1 +VP7 const_12 C17 C7 C8 C9 0.000 0.0 1 +VP7 const_13 C7 C8 C9 C10 180.000 0.0 1 +VP7 sp3_sp3_5 O1 C12 C13 H2 60.000 10.0 3 +VP7 const_14 C9 C15 C16 C17 0.000 0.0 1 +VP7 const_15 C16 C15 C9 C10 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -268,36 +317,65 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -VP7 plan-1 C10 0.020 -VP7 plan-1 C15 0.020 -VP7 plan-1 C16 0.020 -VP7 plan-1 C17 0.020 -VP7 plan-1 C18 0.020 -VP7 plan-1 C19 0.020 -VP7 plan-1 C5 0.020 -VP7 plan-1 C6 0.020 -VP7 plan-1 C7 0.020 -VP7 plan-1 C8 0.020 -VP7 plan-1 C9 0.020 -VP7 plan-1 H1 0.020 -VP7 plan-1 H13 0.020 -VP7 plan-1 H19 0.020 -VP7 plan-1 H5 0.020 -VP7 plan-1 N4 0.020 -VP7 plan-2 C1 0.020 -VP7 plan-2 C2 0.020 -VP7 plan-2 C3 0.020 -VP7 plan-2 C4 0.020 -VP7 plan-2 C5 0.020 -VP7 plan-2 C6 0.020 -VP7 plan-2 H16 0.020 -VP7 plan-2 N1 0.020 -VP7 plan-2 N2 0.020 -VP7 plan-2 N3 0.020 -VP7 plan-3 C4 0.020 -VP7 plan-3 H17 0.020 -VP7 plan-3 H18 0.020 -VP7 plan-3 N2 0.020 +VP7 plan-1 C1 0.020 +VP7 plan-1 C2 0.020 +VP7 plan-1 C3 0.020 +VP7 plan-1 C4 0.020 +VP7 plan-1 C5 0.020 +VP7 plan-1 C6 0.020 +VP7 plan-1 H16 0.020 +VP7 plan-1 N1 0.020 +VP7 plan-1 N2 0.020 +VP7 plan-1 N3 0.020 +VP7 plan-2 C10 0.020 +VP7 plan-2 C15 0.020 +VP7 plan-2 C16 0.020 +VP7 plan-2 C17 0.020 +VP7 plan-2 C6 0.020 +VP7 plan-2 C7 0.020 +VP7 plan-2 C8 0.020 +VP7 plan-2 C9 0.020 +VP7 plan-2 H1 0.020 +VP7 plan-2 H13 0.020 +VP7 plan-2 H5 0.020 +VP7 plan-2 N4 0.020 +VP7 plan-3 C16 0.020 +VP7 plan-3 C17 0.020 +VP7 plan-3 C18 0.020 +VP7 plan-3 C19 0.020 +VP7 plan-3 C5 0.020 +VP7 plan-3 C6 0.020 +VP7 plan-3 C7 0.020 +VP7 plan-3 C8 0.020 +VP7 plan-3 H19 0.020 +VP7 plan-3 N4 0.020 +VP7 plan-4 C4 0.020 +VP7 plan-4 H17 0.020 +VP7 plan-4 H18 0.020 +VP7 plan-4 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VP7 ring-1 N1 YES +VP7 ring-1 N3 YES +VP7 ring-1 C4 YES +VP7 ring-1 C5 YES +VP7 ring-1 C2 YES +VP7 ring-1 C3 YES +VP7 ring-2 C7 YES +VP7 ring-2 C8 YES +VP7 ring-2 C15 YES +VP7 ring-2 C17 YES +VP7 ring-2 C16 YES +VP7 ring-2 C9 YES +VP7 ring-3 C6 YES +VP7 ring-3 C7 YES +VP7 ring-3 C17 YES +VP7 ring-3 C18 YES +VP7 ring-3 N4 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -305,20 +383,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -VP7 SMILES ACDLabs 12.01 n1cc2c(nc1N)c3c(CCC2)nc4c3cc(C#CC(C)(C)O)cc4 -VP7 InChI InChI 1.03 InChI=1S/C20H20N4O/c1-20(2,25)9-8-12-6-7-15-14(10-12)17-16(23-15)5-3-4-13-11-22-19(21)24-18(13)17/h6-7,10-11,23,25H,3-5H2,1-2H3,(H2,21,22,24) -VP7 InChIKey InChI 1.03 DGLFSNZWRYADFC-UHFFFAOYSA-N -VP7 SMILES_CANONICAL CACTVS 3.385 CC(C)(O)C#Cc1ccc2[nH]c3CCCc4cnc(N)nc4c3c2c1 -VP7 SMILES CACTVS 3.385 CC(C)(O)C#Cc1ccc2[nH]c3CCCc4cnc(N)nc4c3c2c1 -VP7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC(C)(C#Cc1ccc2c(c1)c-3c([nH]2)CCCc4c3nc(nc4)N)O -VP7 SMILES "OpenEye OEToolkits" 2.0.7 CC(C)(C#Cc1ccc2c(c1)c-3c([nH]2)CCCc4c3nc(nc4)N)O +VP7 SMILES ACDLabs 12.01 "n1cc2c(nc1N)c3c(CCC2)nc4c3cc(C#CC(C)(C)O)cc4" +VP7 InChI InChI 1.03 "InChI=1S/C20H20N4O/c1-20(2,25)9-8-12-6-7-15-14(10-12)17-16(23-15)5-3-4-13-11-22-19(21)24-18(13)17/h6-7,10-11,23,25H,3-5H2,1-2H3,(H2,21,22,24)" +VP7 InChIKey InChI 1.03 DGLFSNZWRYADFC-UHFFFAOYSA-N +VP7 SMILES_CANONICAL CACTVS 3.385 "CC(C)(O)C#Cc1ccc2[nH]c3CCCc4cnc(N)nc4c3c2c1" +VP7 SMILES CACTVS 3.385 "CC(C)(O)C#Cc1ccc2[nH]c3CCCc4cnc(N)nc4c3c2c1" +VP7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C#Cc1ccc2c(c1)c-3c([nH]2)CCCc4c3nc(nc4)N)O" +VP7 SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C#Cc1ccc2c(c1)c-3c([nH]2)CCCc4c3nc(nc4)N)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VP7 acedrg 243 "dictionary generator" -VP7 acedrg_database 11 "data source" -VP7 rdkit 2017.03.2 "Chemoinformatics tool" -VP7 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VP7 acedrg 326 "dictionary generator" +VP7 acedrg_database 12 "data source" +VP7 rdkit 2023.03.3 "Chemoinformatics tool" +VP7 servalcat 0.4.120 'optimization tool' diff --git a/v/VPS.cif b/v/VPS.cif index 9c2995620..eed3fe322 100644 --- a/v/VPS.cif +++ b/v/VPS.cif @@ -13,99 +13,142 @@ data_comp_VPS loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VPS C10 C CR6 0 -8.271 16.897 18.612 -VPS N12 N NRD6 0 -7.868 15.749 19.209 -VPS C13 C CR6 0 -8.808 15.091 19.861 -VPS C15 C CR6 0 -9.224 13.140 21.261 -VPS C17 C CR16 0 -9.619 12.068 23.358 -VPS C20 C C 0 -12.499 11.268 21.041 -VPS C26 C CR16 0 -13.867 15.213 21.860 -VPS C02 C CSP 0 -16.105 14.224 21.642 -VPS C03 C CR6 0 -14.985 14.933 21.076 -VPS C04 C CR16 0 -15.016 15.342 19.743 -VPS C05 C CR16 0 -13.944 16.022 19.199 -VPS C06 C CR6 0 -12.816 16.310 19.982 -VPS C08 C CR6 0 -10.406 16.612 19.343 -VPS C16 C CR16 0 -8.818 12.860 22.554 -VPS C18 C CR16 0 -10.809 11.549 22.876 -VPS C19 C CR6 0 -11.209 11.822 21.574 -VPS C23 C CR16 0 -10.405 12.614 20.758 -VPS C25 C CR16 0 -12.797 15.897 21.322 -VPS N01 N NSP 0 -16.970 13.634 22.114 -VPS N07 N NH1 0 -11.705 17.001 19.443 -VPS N09 N NRD6 0 -9.534 17.365 18.655 -VPS N11 N NH2 0 -7.356 17.602 17.941 -VPS N24 N NRD6 0 -10.071 15.464 19.963 -VPS O14 O O2 0 -8.384 13.943 20.444 -VPS O21 O O 0 -12.500 10.795 19.888 -VPS O22 O OC -1 -13.497 11.311 21.782 -VPS H1 H H 0 -9.352 11.882 24.238 -VPS H2 H H 0 -13.839 14.942 22.761 -VPS H3 H H 0 -15.767 15.157 19.207 -VPS H4 H H 0 -13.969 16.296 18.299 -VPS H5 H H 0 -8.009 13.211 22.887 -VPS H6 H H 0 -11.347 11.012 23.431 -VPS H7 H H 0 -10.672 12.806 19.875 -VPS H8 H H 0 -12.042 16.080 21.853 -VPS H9 H H 0 -11.877 17.799 19.126 -VPS H10 H H 0 -6.504 17.400 18.017 -VPS H11 H H 0 -7.607 18.266 17.424 +VPS C10 C1 C CR6 0 0.415 -0.233 -1.731 +VPS N12 N1 N N20 0 1.381 -0.277 -0.792 +VPS C13 C2 C CR6 0 0.956 -0.302 0.455 +VPS C15 C3 C CR6 0 3.252 -0.065 1.461 +VPS C17 C4 C CR16 0 5.202 1.069 0.699 +VPS C20 C5 C C 0 6.167 -1.138 3.625 +VPS C26 C6 C CR16 0 -6.147 -0.220 -0.697 +VPS C02 C7 C CSP 0 -7.410 0.699 -2.593 +VPS C03 C8 C CR6 0 -6.167 0.476 -1.900 +VPS C04 C9 C CR16 0 -4.976 0.956 -2.430 +VPS C05 C10 C CR16 0 -3.786 0.736 -1.774 +VPS C06 C11 C CR6 0 -3.754 0.059 -0.551 +VPS C08 C12 C CR6 0 -1.222 -0.238 -0.154 +VPS C16 C13 C CR16 0 3.847 0.839 0.603 +VPS C18 C14 C CR16 0 5.955 0.439 1.668 +VPS C19 C15 C CR6 0 5.353 -0.443 2.558 +VPS C23 C16 C CR16 0 3.981 -0.667 2.468 +VPS C25 C17 C CR16 0 -4.958 -0.433 -0.036 +VPS N01 N2 N NSP 0 -8.394 0.877 -3.146 +VPS N07 N3 N NH1 0 -2.552 -0.210 0.162 +VPS N09 N4 N N20 0 -0.889 -0.210 -1.449 +VPS N11 N5 N NH2 0 0.788 -0.210 -3.018 +VPS N24 N6 N N20 0 -0.307 -0.279 0.833 +VPS O14 O1 O O 0 1.862 -0.342 1.462 +VPS O21 O2 O O 0 7.408 -0.928 3.686 +VPS O22 O3 O OC -1 5.592 -1.914 4.433 +VPS H1 H1 H H 0 5.615 1.664 0.100 +VPS H2 H2 H H 0 -6.950 -0.551 -0.327 +VPS H3 H3 H H 0 -4.976 1.431 -3.246 +VPS H4 H4 H H 0 -2.990 1.078 -2.139 +VPS H5 H5 H H 0 3.342 1.272 -0.065 +VPS H6 H6 H H 0 6.879 0.612 1.723 +VPS H7 H7 H H 0 3.558 -1.275 3.054 +VPS H8 H8 H H 0 -4.956 -0.906 0.778 +VPS H9 H9 H H 0 -2.680 -0.395 1.012 +VPS H10 H10 H H 0 1.639 -0.225 -3.232 +VPS H11 H11 H H 0 0.183 -0.181 -3.654 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VPS C10 C[6a](N[6a]C[6a])2(NHH){1|N<2>,1|N<3>,1|O<2>} +VPS N12 N[6a](C[6a]N[6a]N)(C[6a]N[6a]O){1|C<3>} +VPS C13 C[6a](N[6a]C[6a])2(OC[6a]){1|N<2>,2|N<3>} +VPS C15 C[6a](C[6a]C[6a]H)2(OC[6a]){1|H<1>,2|C<3>} +VPS C17 C[6a](C[6a]C[6a]H)2(H){1|O<2>,2|C<3>} +VPS C20 C(C[6a]C[6a]2)(O)2 +VPS C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +VPS C02 C(C[6a]C[6a]2)(N) +VPS C03 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +VPS C04 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +VPS C05 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +VPS C06 C[6a](C[6a]C[6a]H)2(NC[6a]H){1|C<3>,2|H<1>} +VPS C08 C[6a](N[6a]C[6a])2(NC[6a]H){1|N<2>,1|N<3>,1|O<2>} +VPS C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +VPS C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +VPS C19 C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|O<2>} +VPS C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +VPS C25 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +VPS N01 N(CC[6a]) +VPS N07 N(C[6a]C[6a]2)(C[6a]N[6a]2)(H) +VPS N09 N[6a](C[6a]N[6a]N)2{1|C<3>} +VPS N11 N(C[6a]N[6a]2)(H)2 +VPS N24 N[6a](C[6a]N[6a]N)(C[6a]N[6a]O){1|C<3>} +VPS O14 O(C[6a]C[6a]2)(C[6a]N[6a]2) +VPS O21 O(CC[6a]O) +VPS O22 O(CC[6a]O) +VPS H1 H(C[6a]C[6a]2) +VPS H2 H(C[6a]C[6a]2) +VPS H3 H(C[6a]C[6a]2) +VPS H4 H(C[6a]C[6a]2) +VPS H5 H(C[6a]C[6a]2) +VPS H6 H(C[6a]C[6a]2) +VPS H7 H(C[6a]C[6a]2) +VPS H8 H(C[6a]C[6a]2) +VPS H9 H(NC[6a]2) +VPS H10 H(NC[6a]H) +VPS H11 H(NC[6a]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VPS C10 N11 SINGLE n 1.334 0.0100 1.334 0.0100 -VPS C10 N09 DOUBLE y 1.343 0.0100 1.343 0.0100 -VPS C10 N12 SINGLE y 1.348 0.0113 1.348 0.0113 -VPS C08 N09 SINGLE y 1.337 0.0108 1.337 0.0108 -VPS N12 C13 DOUBLE y 1.315 0.0100 1.315 0.0100 -VPS C08 N07 SINGLE n 1.352 0.0129 1.352 0.0129 +VPS C10 N11 SINGLE n 1.335 0.0158 1.335 0.0158 +VPS C10 N09 DOUBLE y 1.343 0.0195 1.343 0.0195 +VPS C10 N12 SINGLE y 1.355 0.0178 1.355 0.0178 +VPS C08 N09 SINGLE y 1.337 0.0100 1.337 0.0100 +VPS N12 C13 DOUBLE y 1.316 0.0100 1.316 0.0100 +VPS C08 N07 SINGLE n 1.356 0.0124 1.356 0.0124 VPS C08 N24 DOUBLE y 1.343 0.0100 1.343 0.0100 -VPS C06 N07 SINGLE n 1.413 0.0102 1.413 0.0102 -VPS C05 C06 DOUBLE y 1.398 0.0100 1.398 0.0100 +VPS C06 N07 SINGLE n 1.414 0.0100 1.414 0.0100 +VPS C05 C06 DOUBLE y 1.394 0.0100 1.394 0.0100 VPS C04 C05 SINGLE y 1.377 0.0100 1.377 0.0100 -VPS C13 N24 SINGLE y 1.315 0.0100 1.315 0.0100 -VPS C13 O14 SINGLE n 1.349 0.0102 1.349 0.0102 -VPS C20 O21 DOUBLE n 1.244 0.0200 1.244 0.0200 -VPS C06 C25 SINGLE y 1.398 0.0100 1.398 0.0100 +VPS C13 N24 SINGLE y 1.316 0.0100 1.316 0.0100 +VPS C13 O14 SINGLE n 1.348 0.0102 1.348 0.0102 +VPS C20 O21 DOUBLE n 1.255 0.0175 1.255 0.0175 +VPS C06 C25 SINGLE y 1.394 0.0100 1.394 0.0100 VPS C03 C04 DOUBLE y 1.392 0.0100 1.392 0.0100 -VPS C15 O14 SINGLE n 1.415 0.0100 1.415 0.0100 -VPS C15 C23 DOUBLE y 1.381 0.0100 1.381 0.0100 -VPS C19 C23 SINGLE y 1.389 0.0100 1.389 0.0100 +VPS C15 O14 SINGLE n 1.410 0.0100 1.410 0.0100 +VPS C15 C23 DOUBLE y 1.379 0.0100 1.379 0.0100 +VPS C19 C23 SINGLE y 1.388 0.0100 1.388 0.0100 VPS C26 C25 DOUBLE y 1.377 0.0100 1.377 0.0100 VPS C26 C03 SINGLE y 1.392 0.0100 1.392 0.0100 -VPS C02 C03 SINGLE n 1.441 0.0112 1.441 0.0112 -VPS C15 C16 SINGLE y 1.379 0.0100 1.379 0.0100 -VPS C20 C19 SINGLE n 1.498 0.0200 1.498 0.0200 -VPS C20 O22 SINGLE n 1.244 0.0200 1.244 0.0200 -VPS C18 C19 DOUBLE y 1.387 0.0100 1.387 0.0100 -VPS C02 N01 TRIPLE n 1.149 0.0200 1.149 0.0200 -VPS C17 C16 DOUBLE y 1.380 0.0100 1.380 0.0100 +VPS C02 C03 SINGLE n 1.440 0.0107 1.440 0.0107 +VPS C15 C16 SINGLE y 1.377 0.0100 1.377 0.0100 +VPS C20 C19 SINGLE n 1.504 0.0100 1.504 0.0100 +VPS C20 O22 SINGLE n 1.255 0.0175 1.255 0.0175 +VPS C18 C19 DOUBLE y 1.388 0.0100 1.388 0.0100 +VPS C02 N01 TRIPLE n 1.143 0.0104 1.143 0.0104 +VPS C17 C16 DOUBLE y 1.380 0.0103 1.380 0.0103 VPS C17 C18 SINGLE y 1.382 0.0100 1.382 0.0100 -VPS C17 H1 SINGLE n 1.082 0.0130 0.938 0.0149 -VPS C26 H2 SINGLE n 1.082 0.0130 0.941 0.0168 -VPS C04 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -VPS C05 H4 SINGLE n 1.082 0.0130 0.941 0.0138 -VPS C16 H5 SINGLE n 1.082 0.0130 0.942 0.0163 -VPS C18 H6 SINGLE n 1.082 0.0130 0.941 0.0168 -VPS C23 H7 SINGLE n 1.082 0.0130 0.942 0.0200 -VPS C25 H8 SINGLE n 1.082 0.0130 0.941 0.0138 -VPS N07 H9 SINGLE n 1.016 0.0100 0.874 0.0200 -VPS N11 H10 SINGLE n 1.016 0.0100 0.877 0.0200 -VPS N11 H11 SINGLE n 1.016 0.0100 0.877 0.0200 +VPS C17 H1 SINGLE n 1.085 0.0150 0.940 0.0147 +VPS C26 H2 SINGLE n 1.085 0.0150 0.944 0.0152 +VPS C04 H3 SINGLE n 1.085 0.0150 0.944 0.0152 +VPS C05 H4 SINGLE n 1.085 0.0150 0.942 0.0140 +VPS C16 H5 SINGLE n 1.085 0.0150 0.945 0.0200 +VPS C18 H6 SINGLE n 1.085 0.0150 0.942 0.0169 +VPS C23 H7 SINGLE n 1.085 0.0150 0.945 0.0135 +VPS C25 H8 SINGLE n 1.085 0.0150 0.942 0.0140 +VPS N07 H9 SINGLE n 1.013 0.0120 0.876 0.0200 +VPS N11 H10 SINGLE n 1.013 0.0120 0.877 0.0200 +VPS N11 H11 SINGLE n 1.013 0.0120 0.877 0.0200 loop_ _chem_comp_angle.comp_id @@ -114,65 +157,65 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VPS N11 C10 N09 118.212 1.50 -VPS N11 C10 N12 117.577 1.50 -VPS N09 C10 N12 124.211 1.50 -VPS C10 N12 C13 114.908 1.50 -VPS N12 C13 N24 125.950 1.50 -VPS N12 C13 O14 117.025 3.00 -VPS N24 C13 O14 117.025 3.00 -VPS O14 C15 C23 119.494 2.03 -VPS O14 C15 C16 119.447 2.12 -VPS C23 C15 C16 121.059 1.50 -VPS C16 C17 C18 120.518 1.50 -VPS C16 C17 H1 119.602 1.50 -VPS C18 C17 H1 119.880 1.50 -VPS O21 C20 C19 117.791 1.50 -VPS O21 C20 O22 124.418 1.50 -VPS C19 C20 O22 117.791 1.50 -VPS C25 C26 C03 120.262 1.50 -VPS C25 C26 H2 119.488 1.50 -VPS C03 C26 H2 120.250 1.50 -VPS C03 C02 N01 177.968 1.50 -VPS C04 C03 C26 120.106 1.50 -VPS C04 C03 C02 119.947 1.50 -VPS C26 C03 C02 119.947 1.50 -VPS C05 C04 C03 120.262 1.50 -VPS C05 C04 H3 119.488 1.50 -VPS C03 C04 H3 120.250 1.50 +VPS N11 C10 N09 117.814 2.61 +VPS N11 C10 N12 117.909 1.50 +VPS N09 C10 N12 124.276 2.05 +VPS C10 N12 C13 114.762 1.50 +VPS N12 C13 N24 125.918 1.50 +VPS N12 C13 O14 117.041 3.00 +VPS N24 C13 O14 117.041 3.00 +VPS O14 C15 C23 119.365 2.31 +VPS O14 C15 C16 119.366 3.00 +VPS C23 C15 C16 121.268 1.50 +VPS C16 C17 C18 120.694 1.50 +VPS C16 C17 H1 119.513 1.50 +VPS C18 C17 H1 119.793 1.50 +VPS O21 C20 C19 117.818 1.93 +VPS O21 C20 O22 124.364 2.43 +VPS C19 C20 O22 117.818 1.93 +VPS C25 C26 C03 120.397 1.50 +VPS C25 C26 H2 119.441 1.50 +VPS C03 C26 H2 120.162 1.50 +VPS C03 C02 N01 180.000 3.00 +VPS C04 C03 C26 119.954 1.50 +VPS C04 C03 C02 120.023 1.50 +VPS C26 C03 C02 120.023 1.50 +VPS C05 C04 C03 120.397 1.50 +VPS C05 C04 H3 119.441 1.50 +VPS C03 C04 H3 120.162 1.50 VPS C06 C05 C04 120.239 1.50 -VPS C06 C05 H4 119.721 1.50 -VPS C04 C05 H4 120.040 1.50 -VPS N07 C06 C05 120.554 3.00 -VPS N07 C06 C25 120.554 3.00 -VPS C05 C06 C25 118.893 1.50 -VPS N09 C08 N07 118.551 2.86 -VPS N09 C08 N24 124.211 1.50 -VPS N07 C08 N24 117.237 2.95 -VPS C15 C16 C17 118.896 1.50 -VPS C15 C16 H5 120.624 1.50 -VPS C17 C16 H5 120.480 1.50 -VPS C19 C18 C17 120.232 1.50 -VPS C19 C18 H6 119.935 1.50 -VPS C17 C18 H6 119.833 1.50 -VPS C23 C19 C20 119.584 1.50 -VPS C23 C19 C18 119.965 1.50 -VPS C20 C19 C18 120.450 1.50 -VPS C15 C23 C19 119.330 1.50 -VPS C15 C23 H7 120.339 1.50 -VPS C19 C23 H7 120.331 1.50 +VPS C06 C05 H4 119.739 1.50 +VPS C04 C05 H4 120.023 1.50 +VPS N07 C06 C05 120.613 3.00 +VPS N07 C06 C25 120.613 3.00 +VPS C05 C06 C25 118.774 1.50 +VPS N09 C08 N07 116.331 3.00 +VPS N09 C08 N24 124.276 2.05 +VPS N07 C08 N24 119.393 1.50 +VPS C15 C16 C17 118.844 1.50 +VPS C15 C16 H5 120.607 1.50 +VPS C17 C16 H5 120.549 1.50 +VPS C19 C18 C17 120.275 1.50 +VPS C19 C18 H6 119.932 1.50 +VPS C17 C18 H6 119.793 1.50 +VPS C23 C19 C20 119.565 1.50 +VPS C23 C19 C18 120.066 1.50 +VPS C20 C19 C18 120.369 1.50 +VPS C15 C23 C19 118.853 1.50 +VPS C15 C23 H7 120.612 1.50 +VPS C19 C23 H7 120.536 1.50 VPS C06 C25 C26 120.239 1.50 -VPS C06 C25 H8 119.721 1.50 -VPS C26 C25 H8 120.040 1.50 -VPS C08 N07 C06 129.384 1.99 -VPS C08 N07 H9 114.882 1.54 -VPS C06 N07 H9 115.734 1.50 -VPS C10 N09 C08 115.801 1.50 -VPS C10 N11 H10 119.826 1.50 -VPS C10 N11 H11 119.826 1.50 -VPS H10 N11 H11 120.348 1.96 -VPS C08 N24 C13 114.919 1.50 -VPS C13 O14 C15 118.847 1.69 +VPS C06 C25 H8 119.739 1.50 +VPS C26 C25 H8 120.023 1.50 +VPS C08 N07 C06 129.169 3.00 +VPS C08 N07 H9 114.799 3.00 +VPS C06 N07 H9 116.032 3.00 +VPS C10 N09 C08 115.809 2.04 +VPS C10 N11 H10 119.879 3.00 +VPS C10 N11 H11 119.879 3.00 +VPS H10 N11 H11 120.242 3.00 +VPS C08 N24 C13 114.957 2.10 +VPS C13 O14 C15 119.173 2.71 loop_ _chem_comp_tor.comp_id @@ -184,31 +227,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VPS const_52 N11 C10 N12 C13 180.000 10.0 2 -VPS const_22 N11 C10 N09 C08 180.000 10.0 2 +VPS const_0 N11 C10 N12 C13 180.000 0.0 1 +VPS const_1 N11 C10 N09 C08 180.000 0.0 1 VPS sp2_sp2_1 N09 C10 N11 H10 180.000 5.0 2 -VPS const_10 C04 C05 C06 N07 180.000 10.0 2 -VPS const_sp2_sp2_7 N07 C06 C25 C26 180.000 5.0 2 -VPS sp2_sp2_9 C05 C06 N07 C08 180.000 5.0 2 -VPS sp2_sp2_5 N09 C08 N07 C06 180.000 5.0 2 -VPS const_24 N07 C08 N09 C10 180.000 10.0 2 -VPS const_26 N07 C08 N24 C13 180.000 10.0 2 -VPS const_40 C17 C18 C19 C20 180.000 10.0 2 -VPS const_37 C20 C19 C23 C15 180.000 10.0 2 -VPS const_30 O14 C13 N12 C10 180.000 10.0 2 -VPS const_28 O14 C13 N24 C08 180.000 10.0 2 -VPS sp2_sp2_13 N12 C13 O14 C15 180.000 5.0 2 -VPS const_59 O14 C15 C16 C17 180.000 10.0 2 -VPS const_33 O14 C15 C23 C19 180.000 10.0 2 -VPS sp2_sp2_15 C23 C15 O14 C13 180.000 5.0 2 -VPS const_47 C15 C16 C17 C18 0.000 10.0 2 -VPS const_43 C16 C17 C18 C19 0.000 10.0 2 -VPS sp2_sp2_17 C23 C19 C20 O21 180.000 5.0 2 -VPS const_sp2_sp2_1 C06 C25 C26 C03 0.000 5.0 2 -VPS const_55 C02 C03 C26 C25 180.000 10.0 2 -VPS other_tor_1 N01 C02 C03 C04 90.000 10.0 1 -VPS const_19 C02 C03 C04 C05 180.000 10.0 2 -VPS const_13 C03 C04 C05 C06 0.000 10.0 2 +VPS const_2 C04 C05 C06 N07 180.000 0.0 1 +VPS const_3 N07 C06 C25 C26 180.000 0.0 1 +VPS sp2_sp2_2 C05 C06 N07 C08 180.000 5.0 2 +VPS sp2_sp2_3 N09 C08 N07 C06 180.000 5.0 2 +VPS const_4 N07 C08 N09 C10 180.000 0.0 1 +VPS const_5 N07 C08 N24 C13 180.000 0.0 1 +VPS const_6 C17 C18 C19 C20 180.000 0.0 1 +VPS const_7 C20 C19 C23 C15 180.000 0.0 1 +VPS const_8 O14 C13 N12 C10 180.000 0.0 1 +VPS const_9 O14 C13 N24 C08 180.000 0.0 1 +VPS sp2_sp2_4 N12 C13 O14 C15 180.000 5.0 2 +VPS const_10 O14 C15 C16 C17 180.000 0.0 1 +VPS const_11 O14 C15 C23 C19 180.000 0.0 1 +VPS sp2_sp2_5 C23 C15 O14 C13 180.000 5.0 2 +VPS const_12 C15 C16 C17 C18 0.000 0.0 1 +VPS const_13 C16 C17 C18 C19 0.000 0.0 1 +VPS sp2_sp2_6 C23 C19 C20 O21 180.000 5.0 2 +VPS const_14 C06 C25 C26 C03 0.000 0.0 1 +VPS const_15 C02 C03 C26 C25 180.000 0.0 1 +VPS const_16 C02 C03 C04 C05 180.000 0.0 1 +VPS const_17 C03 C04 C05 C06 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -231,10 +273,10 @@ VPS plan-2 C05 0.020 VPS plan-2 C06 0.020 VPS plan-2 C25 0.020 VPS plan-2 C26 0.020 -VPS plan-2 H2 0.020 -VPS plan-2 H3 0.020 -VPS plan-2 H4 0.020 -VPS plan-2 H8 0.020 +VPS plan-2 H2 0.020 +VPS plan-2 H3 0.020 +VPS plan-2 H4 0.020 +VPS plan-2 H8 0.020 VPS plan-2 N07 0.020 VPS plan-3 C15 0.020 VPS plan-3 C16 0.020 @@ -243,10 +285,10 @@ VPS plan-3 C18 0.020 VPS plan-3 C19 0.020 VPS plan-3 C20 0.020 VPS plan-3 C23 0.020 -VPS plan-3 H1 0.020 -VPS plan-3 H5 0.020 -VPS plan-3 H6 0.020 -VPS plan-3 H7 0.020 +VPS plan-3 H1 0.020 +VPS plan-3 H5 0.020 +VPS plan-3 H6 0.020 +VPS plan-3 H7 0.020 VPS plan-3 O14 0.020 VPS plan-4 C19 0.020 VPS plan-4 C20 0.020 @@ -254,33 +296,57 @@ VPS plan-4 O21 0.020 VPS plan-4 O22 0.020 VPS plan-5 C06 0.020 VPS plan-5 C08 0.020 -VPS plan-5 H9 0.020 +VPS plan-5 H9 0.020 VPS plan-5 N07 0.020 VPS plan-6 C10 0.020 VPS plan-6 H10 0.020 VPS plan-6 H11 0.020 VPS plan-6 N11 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VPS ring-1 C10 YES +VPS ring-1 N12 YES +VPS ring-1 C13 YES +VPS ring-1 C08 YES +VPS ring-1 N09 YES +VPS ring-1 N24 YES +VPS ring-2 C26 YES +VPS ring-2 C03 YES +VPS ring-2 C04 YES +VPS ring-2 C05 YES +VPS ring-2 C06 YES +VPS ring-2 C25 YES +VPS ring-3 C15 YES +VPS ring-3 C17 YES +VPS ring-3 C16 YES +VPS ring-3 C18 YES +VPS ring-3 C19 YES +VPS ring-3 C23 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -VPS SMILES ACDLabs 12.01 c2(nc(Nc1ccc(cc1)C#N)nc(n2)Oc3cccc(C(O)=O)c3)N -VPS InChI InChI 1.03 InChI=1S/C17H12N6O3/c18-9-10-4-6-12(7-5-10)20-16-21-15(19)22-17(23-16)26-13-3-1-2-11(8-13)14(24)25/h1-8H,(H,24,25)(H3,19,20,21,22,23) -VPS InChIKey InChI 1.03 WKFGNLUJVJDVRJ-UHFFFAOYSA-N -VPS SMILES_CANONICAL CACTVS 3.385 Nc1nc(Nc2ccc(cc2)C#N)nc(Oc3cccc(c3)C(O)=O)n1 -VPS SMILES CACTVS 3.385 Nc1nc(Nc2ccc(cc2)C#N)nc(Oc3cccc(c3)C(O)=O)n1 -VPS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(cc(c1)Oc2nc(nc(n2)Nc3ccc(cc3)C#N)N)C(=O)O -VPS SMILES "OpenEye OEToolkits" 2.0.7 c1cc(cc(c1)Oc2nc(nc(n2)Nc3ccc(cc3)C#N)N)C(=O)O +VPS SMILES ACDLabs 12.01 "c2(nc(Nc1ccc(cc1)C#N)nc(n2)Oc3cccc(C(O)=O)c3)N" +VPS InChI InChI 1.03 "InChI=1S/C17H12N6O3/c18-9-10-4-6-12(7-5-10)20-16-21-15(19)22-17(23-16)26-13-3-1-2-11(8-13)14(24)25/h1-8H,(H,24,25)(H3,19,20,21,22,23)" +VPS InChIKey InChI 1.03 WKFGNLUJVJDVRJ-UHFFFAOYSA-N +VPS SMILES_CANONICAL CACTVS 3.385 "Nc1nc(Nc2ccc(cc2)C#N)nc(Oc3cccc(c3)C(O)=O)n1" +VPS SMILES CACTVS 3.385 "Nc1nc(Nc2ccc(cc2)C#N)nc(Oc3cccc(c3)C(O)=O)n1" +VPS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Oc2nc(nc(n2)Nc3ccc(cc3)C#N)N)C(=O)O" +VPS SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Oc2nc(nc(n2)Nc3ccc(cc3)C#N)N)C(=O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VPS acedrg 243 "dictionary generator" -VPS acedrg_database 11 "data source" -VPS rdkit 2017.03.2 "Chemoinformatics tool" -VPS refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VPS acedrg 326 "dictionary generator" +VPS acedrg_database 12 "data source" +VPS rdkit 2023.03.3 "Chemoinformatics tool" +VPS servalcat 0.4.120 'optimization tool' diff --git a/v/VRV.cif b/v/VRV.cif index 2f3110dc1..7657cd4f6 100644 --- a/v/VRV.cif +++ b/v/VRV.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,99 +7,140 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VRV VRV 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE NON-POLYMER 34 23 . -# +VRV VRV "6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE" NON-POLYMER 34 23 . + data_comp_VRV -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VRV C1 C CR16 0 -20.922 38.836 1.904 -VRV C2 C CR16 0 -19.671 38.649 2.450 -VRV C3 C CR6 0 -18.853 37.621 1.993 -VRV C4 C CR6 0 -19.292 36.759 0.970 -VRV C5 C CR16 0 -20.561 36.962 0.426 -VRV C6 C CR6 0 -21.360 37.990 0.894 -VRV C7 C CR6 0 -18.429 35.651 0.464 -VRV N8 N NR6 0 -17.975 34.713 1.359 -VRV C9 C CR6 0 -17.172 33.650 0.989 -VRV C10 C CR6 0 -16.817 33.552 -0.407 -VRV C11 C CR6 0 -17.281 34.506 -1.320 -VRV C12 C CR16 0 -18.087 35.547 -0.853 -VRV C13 C CR6 0 -16.940 34.444 -2.765 -VRV C14 C CR16 0 -17.502 33.474 -3.596 -VRV C15 C CR16 0 -17.183 33.419 -4.947 -VRV C16 C CR16 0 -16.303 34.333 -5.490 -VRV C17 C CR16 0 -15.738 35.303 -4.686 -VRV C18 C CR16 0 -16.054 35.360 -3.334 -VRV C19 C CSP 0 -15.983 32.446 -0.784 -VRV N20 N NSP 0 -15.269 31.587 -1.055 -VRV O21 O O 0 -16.806 32.850 1.863 -VRV O22 O OH1 0 -17.612 37.472 2.566 -VRV BR23 BR BR 0 -23.085 38.247 0.141 -VRV H1 H H 0 -21.472 39.529 2.213 -VRV H2 H H 0 -19.371 39.216 3.131 -VRV H5 H H 0 -20.871 36.395 -0.260 -VRV HN8 H H 0 -18.196 34.776 2.223 -VRV H12 H H 0 -18.398 36.184 -1.455 -VRV H14 H H 0 -18.105 32.844 -3.233 -VRV H15 H H 0 -17.570 32.756 -5.495 -VRV H16 H H 0 -16.087 34.295 -6.409 -VRV H17 H H 0 -15.136 35.928 -5.054 -VRV H18 H H 0 -15.662 36.027 -2.791 -VRV HO22 H H 0 -16.916 37.796 2.177 +VRV C1 C1 C CR16 0 -20.950 38.549 2.146 +VRV C2 C2 C CR16 0 -19.790 38.234 2.805 +VRV C3 C3 C CR6 0 -18.913 37.292 2.279 +VRV C4 C4 C CR6 0 -19.167 36.682 1.027 +VRV C5 C5 C CR16 0 -20.380 36.990 0.403 +VRV C6 C6 C CR6 0 -21.238 37.923 0.950 +VRV C7 C7 C CR6 0 -18.278 35.627 0.435 +VRV N8 N8 N NH1 0 -17.828 34.636 1.270 +VRV C9 C9 C CR6 0 -17.039 33.590 0.851 +VRV C10 C10 C CR6 0 -16.765 33.525 -0.556 +VRV C11 C11 C CR6 0 -17.196 34.527 -1.434 +VRV C12 C12 C CR16 0 -18.029 35.510 -0.902 +VRV C13 C13 C CR6 0 -16.953 34.480 -2.910 +VRV C14 C14 C CR16 0 -17.190 33.320 -3.653 +VRV C15 C15 C CR16 0 -17.008 33.293 -5.027 +VRV C16 C16 C CR16 0 -16.647 34.434 -5.701 +VRV C17 C17 C CR16 0 -16.458 35.602 -5.005 +VRV C18 C18 C CR16 0 -16.648 35.637 -3.633 +VRV C19 C19 C CSP 0 -15.915 32.430 -0.935 +VRV N20 N20 N NSP 0 -15.238 31.559 -1.236 +VRV O21 O21 O O 0 -16.634 32.761 1.671 +VRV O22 O22 O OH1 0 -17.799 37.137 3.065 +VRV BR23 BR23 BR BR 0 -22.849 38.351 0.038 +VRV H1 H1 H H 0 -21.544 39.182 2.509 +VRV H2 H2 H H 0 -19.583 38.659 3.616 +VRV H5 H5 H H 0 -20.601 36.581 -0.413 +VRV HN8 HN8 H H 0 -17.995 34.642 2.143 +VRV H12 H12 H H 0 -18.351 36.182 -1.473 +VRV H14 H14 H H 0 -17.434 32.525 -3.208 +VRV H15 H15 H H 0 -17.139 32.489 -5.501 +VRV H16 H16 H H 0 -16.529 34.415 -6.637 +VRV H17 H17 H H 0 -16.210 36.387 -5.464 +VRV H18 H18 H H 0 -16.494 36.446 -3.169 +VRV HO22 HO22 H H 0 -17.182 36.656 2.734 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VRV C1 C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +VRV C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|Br<1>,2|C<3>} +VRV C3 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OH){1|N<3>,2|C<3>,2|H<1>} +VRV C4 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|Br<1>,3|C<3>,3|H<1>} +VRV C5 C[6a](C[6a]C[6a]Br)(C[6a]C[6a]2)(H){1|H<1>,1|N<3>,1|O<2>,2|C<3>} +VRV C6 C[6a](C[6a]C[6a]H)2(Br){1|H<1>,2|C<3>} +VRV C7 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]H){1|H<1>,1|O<1>,1|O<2>,4|C<3>} +VRV N8 N[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(H){1|C<2>,1|H<1>,3|C<3>} +VRV C9 C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){3|C<3>} +VRV C10 C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(CN){2|H<1>,3|C<3>} +VRV C11 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){1|N<3>,1|O<1>,2|H<1>,3|C<3>} +VRV C12 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]2)(H){1|C<2>,1|H<1>,5|C<3>} +VRV C13 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<2>,3|C<3>,3|H<1>} +VRV C14 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +VRV C15 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +VRV C16 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +VRV C17 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +VRV C18 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +VRV C19 C(C[6a]C[6a]2)(N) +VRV N20 N(CC[6a]) +VRV O21 O(C[6a]C[6a]N[6a]) +VRV O22 O(C[6a]C[6a]2)(H) +VRV BR23 Br(C[6a]C[6a]2) +VRV H1 H(C[6a]C[6a]2) +VRV H2 H(C[6a]C[6a]2) +VRV H5 H(C[6a]C[6a]2) +VRV HN8 H(N[6a]C[6a]2) +VRV H12 H(C[6a]C[6a]2) +VRV H14 H(C[6a]C[6a]2) +VRV H15 H(C[6a]C[6a]2) +VRV H16 H(C[6a]C[6a]2) +VRV H17 H(C[6a]C[6a]2) +VRV H18 H(C[6a]C[6a]2) +VRV HO22 H(OC[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VRV C1 C6 DOUBLE y 1.385 0.0127 1.385 0.0127 -VRV C1 C2 SINGLE y 1.373 0.0112 1.373 0.0112 -VRV C2 C3 DOUBLE y 1.386 0.0100 1.386 0.0100 -VRV C3 C4 SINGLE y 1.402 0.0100 1.402 0.0100 -VRV C3 O22 SINGLE n 1.374 0.0155 1.374 0.0155 -VRV C4 C5 DOUBLE y 1.392 0.0100 1.392 0.0100 -VRV C4 C7 SINGLE n 1.491 0.0100 1.491 0.0100 -VRV C5 C6 SINGLE y 1.381 0.0100 1.381 0.0100 -VRV C6 BR23 SINGLE n 1.900 0.0100 1.900 0.0100 -VRV C7 C12 DOUBLE y 1.360 0.0100 1.360 0.0100 -VRV C7 N8 SINGLE y 1.371 0.0100 1.371 0.0100 -VRV N8 C9 SINGLE y 1.381 0.0100 1.381 0.0100 -VRV C9 C10 SINGLE y 1.440 0.0100 1.440 0.0100 -VRV C9 O21 DOUBLE n 1.239 0.0100 1.239 0.0100 -VRV C10 C11 DOUBLE y 1.393 0.0100 1.393 0.0100 -VRV C10 C19 SINGLE n 1.434 0.0100 1.434 0.0100 -VRV C11 C13 SINGLE n 1.484 0.0100 1.484 0.0100 -VRV C11 C12 SINGLE y 1.391 0.0100 1.391 0.0100 -VRV C13 C18 SINGLE y 1.392 0.0100 1.392 0.0100 -VRV C13 C14 DOUBLE y 1.392 0.0100 1.392 0.0100 -VRV C14 C15 SINGLE y 1.386 0.0100 1.386 0.0100 -VRV C15 C16 DOUBLE y 1.376 0.0114 1.376 0.0114 -VRV C16 C17 SINGLE y 1.376 0.0124 1.376 0.0124 -VRV C17 C18 DOUBLE y 1.386 0.0100 1.386 0.0100 -VRV C19 N20 TRIPLE n 1.149 0.0200 1.149 0.0200 -VRV C1 H1 SINGLE n 1.082 0.0130 0.937 0.0101 -VRV C2 H2 SINGLE n 1.082 0.0130 0.936 0.0100 -VRV C5 H5 SINGLE n 1.082 0.0130 0.942 0.0108 -VRV N8 HN8 SINGLE n 1.016 0.0100 0.893 0.0200 -VRV C12 H12 SINGLE n 1.082 0.0130 0.930 0.0100 -VRV C14 H14 SINGLE n 1.082 0.0130 0.945 0.0170 -VRV C15 H15 SINGLE n 1.082 0.0130 0.943 0.0180 -VRV C16 H16 SINGLE n 1.082 0.0130 0.944 0.0161 -VRV C17 H17 SINGLE n 1.082 0.0130 0.943 0.0180 -VRV C18 H18 SINGLE n 1.082 0.0130 0.945 0.0170 -VRV O22 HO22 SINGLE n 0.966 0.0059 0.861 0.0200 +VRV C1 C6 DOUBLE y 1.384 0.0111 1.384 0.0111 +VRV C1 C2 SINGLE y 1.373 0.0107 1.373 0.0107 +VRV C2 C3 DOUBLE y 1.388 0.0144 1.388 0.0144 +VRV C3 C4 SINGLE y 1.407 0.0100 1.407 0.0100 +VRV C3 O22 SINGLE n 1.366 0.0139 1.366 0.0139 +VRV C4 C5 DOUBLE y 1.393 0.0100 1.393 0.0100 +VRV C4 C7 SINGLE n 1.491 0.0100 1.491 0.0100 +VRV C5 C6 SINGLE y 1.381 0.0100 1.381 0.0100 +VRV C6 BR23 SINGLE n 1.900 0.0100 1.900 0.0100 +VRV C7 C12 DOUBLE y 1.360 0.0100 1.360 0.0100 +VRV C7 N8 SINGLE y 1.371 0.0100 1.371 0.0100 +VRV N8 C9 SINGLE y 1.379 0.0100 1.379 0.0100 +VRV C9 C10 SINGLE y 1.437 0.0100 1.437 0.0100 +VRV C9 O21 DOUBLE n 1.234 0.0121 1.234 0.0121 +VRV C10 C11 DOUBLE y 1.393 0.0100 1.393 0.0100 +VRV C10 C19 SINGLE n 1.436 0.0100 1.436 0.0100 +VRV C11 C13 SINGLE n 1.485 0.0100 1.485 0.0100 +VRV C11 C12 SINGLE y 1.388 0.0100 1.388 0.0100 +VRV C13 C18 SINGLE y 1.393 0.0106 1.393 0.0106 +VRV C13 C14 DOUBLE y 1.393 0.0106 1.393 0.0106 +VRV C14 C15 SINGLE y 1.386 0.0100 1.386 0.0100 +VRV C15 C16 DOUBLE y 1.376 0.0130 1.376 0.0130 +VRV C16 C17 SINGLE y 1.376 0.0151 1.376 0.0151 +VRV C17 C18 DOUBLE y 1.386 0.0100 1.386 0.0100 +VRV C19 N20 TRIPLE n 1.143 0.0104 1.143 0.0104 +VRV C1 H1 SINGLE n 1.085 0.0150 0.941 0.0133 +VRV C2 H2 SINGLE n 1.085 0.0150 0.939 0.0123 +VRV C5 H5 SINGLE n 1.085 0.0150 0.940 0.0106 +VRV N8 HN8 SINGLE n 1.013 0.0120 0.891 0.0200 +VRV C12 H12 SINGLE n 1.085 0.0150 0.939 0.0124 +VRV C14 H14 SINGLE n 1.085 0.0150 0.945 0.0176 +VRV C15 H15 SINGLE n 1.085 0.0150 0.943 0.0175 +VRV C16 H16 SINGLE n 1.085 0.0150 0.944 0.0170 +VRV C17 H17 SINGLE n 1.085 0.0150 0.943 0.0175 +VRV C18 H18 SINGLE n 1.085 0.0150 0.945 0.0176 +VRV O22 HO22 SINGLE n 0.966 0.0059 0.858 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -108,62 +148,63 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VRV C6 C1 C2 119.702 1.50 -VRV C6 C1 H1 120.284 1.50 -VRV C2 C1 H1 120.014 1.50 -VRV C1 C2 C3 120.013 1.50 -VRV C1 C2 H2 119.975 1.50 -VRV C3 C2 H2 120.012 1.50 -VRV C2 C3 C4 120.189 1.50 -VRV C2 C3 O22 119.906 3.00 -VRV C4 C3 O22 119.906 3.00 -VRV C3 C4 C5 118.352 1.50 -VRV C3 C4 C7 120.968 1.77 -VRV C5 C4 C7 120.679 1.50 -VRV C4 C5 C6 120.119 1.50 -VRV C4 C5 H5 119.709 1.50 -VRV C6 C5 H5 120.172 1.50 -VRV C1 C6 C5 121.626 1.50 -VRV C1 C6 BR23 119.236 1.50 -VRV C5 C6 BR23 119.138 1.50 -VRV C4 C7 C12 122.181 1.56 -VRV C4 C7 N8 118.168 1.90 -VRV C12 C7 N8 119.651 1.50 -VRV C7 N8 C9 123.541 1.50 -VRV C7 N8 HN8 119.691 1.54 -VRV C9 N8 HN8 116.768 1.78 -VRV N8 C9 C10 118.235 2.25 -VRV N8 C9 O21 118.226 1.50 -VRV C10 C9 O21 123.539 1.50 -VRV C9 C10 C11 120.485 1.50 -VRV C9 C10 C19 116.647 1.50 -VRV C11 C10 C19 122.867 1.50 -VRV C10 C11 C13 121.914 1.76 -VRV C10 C11 C12 117.790 1.50 -VRV C13 C11 C12 120.296 1.53 -VRV C7 C12 C11 120.299 1.81 -VRV C7 C12 H12 119.957 1.50 -VRV C11 C12 H12 119.744 1.50 -VRV C11 C13 C18 121.096 1.50 -VRV C11 C13 C14 121.096 1.50 -VRV C18 C13 C14 117.808 1.50 -VRV C13 C14 C15 120.887 1.50 -VRV C13 C14 H14 119.477 1.50 -VRV C15 C14 H14 119.636 1.50 -VRV C14 C15 C16 120.251 1.50 -VRV C14 C15 H15 119.823 1.50 -VRV C16 C15 H15 119.926 1.50 -VRV C15 C16 C17 119.915 1.50 -VRV C15 C16 H16 120.043 1.50 -VRV C17 C16 H16 120.043 1.50 -VRV C16 C17 C18 120.251 1.50 -VRV C16 C17 H17 119.926 1.50 -VRV C18 C17 H17 119.823 1.50 -VRV C13 C18 C17 120.887 1.50 -VRV C13 C18 H18 119.477 1.50 -VRV C17 C18 H18 119.636 1.50 -VRV C10 C19 N20 177.968 1.50 -VRV C3 O22 HO22 120.000 3.00 +VRV C6 C1 C2 119.647 1.50 +VRV C6 C1 H1 120.314 1.50 +VRV C2 C1 H1 120.039 1.50 +VRV C1 C2 C3 120.072 1.50 +VRV C1 C2 H2 120.031 1.50 +VRV C3 C2 H2 119.897 1.60 +VRV C2 C3 C4 120.218 1.50 +VRV C2 C3 O22 118.545 3.00 +VRV C4 C3 O22 121.237 2.56 +VRV C3 C4 C5 118.470 1.50 +VRV C3 C4 C7 120.937 3.00 +VRV C5 C4 C7 120.593 1.50 +VRV C4 C5 C6 120.062 1.50 +VRV C4 C5 H5 119.712 1.50 +VRV C6 C5 H5 120.226 1.50 +VRV C1 C6 C5 121.531 1.50 +VRV C1 C6 BR23 119.293 1.50 +VRV C5 C6 BR23 119.177 1.50 +VRV C4 C7 C12 123.153 1.50 +VRV C4 C7 N8 117.400 3.00 +VRV C12 C7 N8 119.447 1.50 +VRV C7 N8 C9 123.938 1.50 +VRV C7 N8 HN8 120.911 2.36 +VRV C9 N8 HN8 115.151 3.00 +VRV N8 C9 C10 116.515 1.50 +VRV N8 C9 O21 119.628 1.50 +VRV C10 C9 O21 123.857 1.50 +VRV C9 C10 C11 121.937 1.50 +VRV C9 C10 C19 115.285 1.50 +VRV C11 C10 C19 122.778 1.50 +VRV C10 C11 C13 121.972 1.57 +VRV C10 C11 C12 117.753 1.50 +VRV C13 C11 C12 120.275 1.50 +VRV C7 C12 C11 120.410 3.00 +VRV C7 C12 H12 119.757 1.50 +VRV C11 C12 H12 119.833 1.50 +VRV C11 C13 C18 121.076 1.50 +VRV C11 C13 C14 121.076 1.50 +VRV C18 C13 C14 117.847 1.50 +VRV C13 C14 C15 120.853 1.50 +VRV C13 C14 H14 119.500 1.50 +VRV C15 C14 H14 119.647 1.50 +VRV C14 C15 C16 120.265 1.50 +VRV C14 C15 H15 119.807 1.50 +VRV C16 C15 H15 119.929 1.50 +VRV C15 C16 C17 119.917 1.50 +VRV C15 C16 H16 120.041 1.50 +VRV C17 C16 H16 120.041 1.50 +VRV C16 C17 C18 120.265 1.50 +VRV C16 C17 H17 119.929 1.50 +VRV C18 C17 H17 119.807 1.50 +VRV C13 C18 C17 120.853 1.50 +VRV C13 C18 H18 119.500 1.50 +VRV C17 C18 H18 119.647 1.50 +VRV C10 C19 N20 180.000 3.00 +VRV C3 O22 HO22 109.555 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -174,88 +215,114 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VRV const_61 C6 C1 C2 C3 0.000 10.0 2 -VRV const_42 C2 C1 C6 BR23 180.000 10.0 2 -VRV const_sp2_sp2_5 C10 C11 C12 C7 0.000 5.0 2 -VRV sp2_sp2_7 C10 C11 C13 C18 180.000 5.0 2 -VRV const_71 C11 C13 C14 C15 180.000 10.0 2 -VRV const_23 C11 C13 C18 C17 180.000 10.0 2 -VRV const_37 C13 C14 C15 C16 0.000 10.0 2 -VRV const_33 C14 C15 C16 C17 0.000 10.0 2 -VRV const_29 C15 C16 C17 C18 0.000 10.0 2 -VRV const_25 C16 C17 C18 C13 0.000 10.0 2 -VRV const_58 C1 C2 C3 O22 180.000 10.0 2 -VRV sp2_sp2_1 C2 C3 O22 HO22 180.000 5.0 2 -VRV const_55 O22 C3 C4 C5 180.000 10.0 2 -VRV const_49 C3 C4 C5 C6 0.000 10.0 2 -VRV sp2_sp2_3 C3 C4 C7 C12 180.000 5.0 2 -VRV const_46 C4 C5 C6 BR23 180.000 10.0 2 -VRV const_sp2_sp2_2 C11 C12 C7 C4 180.000 5.0 2 -VRV const_67 C4 C7 N8 C9 180.000 10.0 2 -VRV const_19 O21 C9 N8 C7 180.000 10.0 2 -VRV const_16 C19 C10 C9 O21 0.000 10.0 2 -VRV const_12 C19 C10 C11 C13 0.000 10.0 2 -VRV other_tor_1 N20 C19 C10 C9 90.000 10.0 1 +VRV const_0 C6 C1 C2 C3 0.000 0.0 1 +VRV const_1 C2 C1 C6 BR23 180.000 0.0 1 +VRV const_2 C10 C11 C12 C7 0.000 0.0 1 +VRV sp2_sp2_1 C10 C11 C13 C18 180.000 5.0 2 +VRV const_3 C11 C13 C14 C15 180.000 0.0 1 +VRV const_4 C11 C13 C18 C17 180.000 0.0 1 +VRV const_5 C13 C14 C15 C16 0.000 0.0 1 +VRV const_6 C14 C15 C16 C17 0.000 0.0 1 +VRV const_7 C15 C16 C17 C18 0.000 0.0 1 +VRV const_8 C16 C17 C18 C13 0.000 0.0 1 +VRV const_9 C1 C2 C3 O22 180.000 0.0 1 +VRV sp2_sp2_2 C2 C3 O22 HO22 180.000 5.0 2 +VRV const_10 O22 C3 C4 C5 180.000 0.0 1 +VRV const_11 C3 C4 C5 C6 0.000 0.0 1 +VRV sp2_sp2_3 C3 C4 C7 C12 180.000 5.0 2 +VRV const_12 C4 C5 C6 BR23 180.000 0.0 1 +VRV const_13 C11 C12 C7 C4 180.000 0.0 1 +VRV const_14 C4 C7 N8 C9 180.000 0.0 1 +VRV const_15 O21 C9 N8 C7 180.000 0.0 1 +VRV const_16 C19 C10 C9 O21 0.000 0.0 1 +VRV const_17 C19 C10 C11 C13 0.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -VRV plan-1 BR23 0.020 -VRV plan-1 C1 0.020 -VRV plan-1 C2 0.020 -VRV plan-1 C3 0.020 -VRV plan-1 C4 0.020 -VRV plan-1 C5 0.020 -VRV plan-1 C6 0.020 -VRV plan-1 C7 0.020 -VRV plan-1 H1 0.020 -VRV plan-1 H2 0.020 -VRV plan-1 H5 0.020 -VRV plan-1 O22 0.020 -VRV plan-2 C10 0.020 -VRV plan-2 C11 0.020 -VRV plan-2 C12 0.020 -VRV plan-2 C13 0.020 -VRV plan-2 C19 0.020 -VRV plan-2 C4 0.020 -VRV plan-2 C7 0.020 -VRV plan-2 C9 0.020 -VRV plan-2 H12 0.020 -VRV plan-2 HN8 0.020 -VRV plan-2 N8 0.020 -VRV plan-2 O21 0.020 -VRV plan-3 C11 0.020 -VRV plan-3 C13 0.020 -VRV plan-3 C14 0.020 -VRV plan-3 C15 0.020 -VRV plan-3 C16 0.020 -VRV plan-3 C17 0.020 -VRV plan-3 C18 0.020 -VRV plan-3 H14 0.020 -VRV plan-3 H15 0.020 -VRV plan-3 H16 0.020 -VRV plan-3 H17 0.020 -VRV plan-3 H18 0.020 +VRV plan-1 BR23 0.020 +VRV plan-1 C1 0.020 +VRV plan-1 C2 0.020 +VRV plan-1 C3 0.020 +VRV plan-1 C4 0.020 +VRV plan-1 C5 0.020 +VRV plan-1 C6 0.020 +VRV plan-1 C7 0.020 +VRV plan-1 H1 0.020 +VRV plan-1 H2 0.020 +VRV plan-1 H5 0.020 +VRV plan-1 O22 0.020 +VRV plan-2 C10 0.020 +VRV plan-2 C11 0.020 +VRV plan-2 C12 0.020 +VRV plan-2 C13 0.020 +VRV plan-2 C19 0.020 +VRV plan-2 C4 0.020 +VRV plan-2 C7 0.020 +VRV plan-2 C9 0.020 +VRV plan-2 H12 0.020 +VRV plan-2 HN8 0.020 +VRV plan-2 N8 0.020 +VRV plan-2 O21 0.020 +VRV plan-3 C11 0.020 +VRV plan-3 C13 0.020 +VRV plan-3 C14 0.020 +VRV plan-3 C15 0.020 +VRV plan-3 C16 0.020 +VRV plan-3 C17 0.020 +VRV plan-3 C18 0.020 +VRV plan-3 H14 0.020 +VRV plan-3 H15 0.020 +VRV plan-3 H16 0.020 +VRV plan-3 H17 0.020 +VRV plan-3 H18 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VRV ring-1 C1 YES +VRV ring-1 C2 YES +VRV ring-1 C3 YES +VRV ring-1 C4 YES +VRV ring-1 C5 YES +VRV ring-1 C6 YES +VRV ring-2 C7 YES +VRV ring-2 N8 YES +VRV ring-2 C9 YES +VRV ring-2 C10 YES +VRV ring-2 C11 YES +VRV ring-2 C12 YES +VRV ring-3 C13 YES +VRV ring-3 C14 YES +VRV ring-3 C15 YES +VRV ring-3 C16 YES +VRV ring-3 C17 YES +VRV ring-3 C18 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -VRV SMILES ACDLabs 10.04 N#CC2=C(C=C(c1cc(Br)ccc1O)NC2=O)c3ccccc3 -VRV SMILES_CANONICAL CACTVS 3.341 Oc1ccc(Br)cc1C2=CC(=C(C#N)C(=O)N2)c3ccccc3 -VRV SMILES CACTVS 3.341 Oc1ccc(Br)cc1C2=CC(=C(C#N)C(=O)N2)c3ccccc3 -VRV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C2=C(C(=O)NC(=C2)c3cc(ccc3O)Br)C#N -VRV SMILES "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C2=C(C(=O)NC(=C2)c3cc(ccc3O)Br)C#N -VRV InChI InChI 1.03 InChI=1S/C18H11BrN2O2/c19-12-6-7-17(22)14(8-12)16-9-13(11-4-2-1-3-5-11)15(10-20)18(23)21-16/h1-9,22H,(H,21,23) -VRV InChIKey InChI 1.03 SVSYJTYGPLVUOZ-UHFFFAOYSA-N +VRV SMILES ACDLabs 10.04 "N#CC2=C(C=C(c1cc(Br)ccc1O)NC2=O)c3ccccc3" +VRV SMILES_CANONICAL CACTVS 3.341 "Oc1ccc(Br)cc1C2=CC(=C(C#N)C(=O)N2)c3ccccc3" +VRV SMILES CACTVS 3.341 "Oc1ccc(Br)cc1C2=CC(=C(C#N)C(=O)N2)c3ccccc3" +VRV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C2=C(C(=O)NC(=C2)c3cc(ccc3O)Br)C#N" +VRV SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C2=C(C(=O)NC(=C2)c3cc(ccc3O)Br)C#N" +VRV InChI InChI 1.03 "InChI=1S/C18H11BrN2O2/c19-12-6-7-17(22)14(8-12)16-9-13(11-4-2-1-3-5-11)15(10-20)18(23)21-16/h1-9,22H,(H,21,23)" +VRV InChIKey InChI 1.03 SVSYJTYGPLVUOZ-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VRV acedrg 243 "dictionary generator" -VRV acedrg_database 11 "data source" -VRV rdkit 2017.03.2 "Chemoinformatics tool" -VRV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VRV acedrg 326 "dictionary generator" +VRV acedrg_database 12 "data source" +VRV rdkit 2023.03.3 "Chemoinformatics tool" +VRV servalcat 0.4.120 'optimization tool' diff --git a/v/VSI.cif b/v/VSI.cif index 4dc64e279..197161cba 100644 --- a/v/VSI.cif +++ b/v/VSI.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,131 +7,188 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VSI VSI N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(6-cyano-1H-indol-1-yl)acetamide NON-POLYMER 50 31 . -# +VSI VSI "N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(6-cyano-1H-indol-1-yl)acetamide" NON-POLYMER 50 31 . + data_comp_VSI -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VSI CBB C CH3 0 17.835 -20.534 2.891 -VSI CBA C C 0 18.255 -20.885 1.492 -VSI OBC O O 0 19.148 -20.274 0.915 -VSI NAZ N NH1 0 17.579 -21.914 0.928 -VSI CAU C CR6 0 18.141 -22.991 0.198 -VSI CAV C CR6 0 18.431 -22.870 -1.159 -VSI CLX CL CL 0 18.094 -21.369 -1.977 -VSI CAW C CR16 0 18.980 -23.917 -1.877 -VSI CAT C CR6 0 18.427 -24.208 0.812 -VSI CLY CL CL 0 18.085 -24.414 2.508 -VSI CAS C CR16 0 18.977 -25.262 0.106 -VSI CAR C CR6 0 19.256 -25.126 -1.250 -VSI CAQ C CH2 0 19.863 -26.270 -2.027 -VSI NAO N NH1 0 20.995 -25.863 -2.865 -VSI CAN C C 0 22.189 -25.396 -2.440 -VSI NAP N NH2 1 23.086 -25.003 -3.329 -VSI NAL N NH1 0 22.470 -25.286 -1.098 -VSI C C C 0 23.519 -24.648 -0.472 -VSI O O O 0 24.425 -24.091 -1.090 -VSI CA C CH2 0 23.472 -24.655 1.046 -VSI N N NR5 0 23.787 -25.963 1.603 -VSI CAD C CR56 0 25.021 -26.584 1.596 -VSI CAC C CR16 0 26.247 -26.164 1.085 -VSI CAB C CR6 0 27.351 -27.007 1.218 -VSI CBD C CSP 0 28.632 -26.597 0.698 -VSI NBE N NSP 0 29.616 -26.201 0.251 -VSI CAA C CR16 0 27.220 -28.251 1.855 -VSI CAF C CR16 0 26.003 -28.670 2.364 -VSI CAE C CR56 0 24.880 -27.835 2.239 -VSI CAI C CR15 0 23.507 -27.932 2.630 -VSI CAH C CR15 0 22.884 -26.793 2.232 -VSI H1 H H 0 17.501 -21.328 3.340 -VSI H2 H H 0 17.134 -19.862 2.861 -VSI H3 H H 0 18.596 -20.184 3.381 -VSI H4 H H 0 16.710 -21.899 1.027 -VSI H5 H H 0 19.165 -23.807 -2.789 -VSI H6 H H 0 19.158 -26.070 0.545 -VSI H7 H H 0 19.172 -26.663 -2.601 -VSI H8 H H 0 20.161 -26.964 -1.403 -VSI H9 H H 0 20.892 -25.932 -3.729 -VSI H10 H H 0 23.874 -24.719 -3.069 -VSI H19 H H 0 22.892 -25.024 -4.187 -VSI H11 H H 0 21.932 -25.714 -0.559 -VSI H12 H H 0 22.577 -24.389 1.343 -VSI H13 H H 0 24.113 -24.000 1.393 -VSI H14 H H 0 26.335 -25.323 0.654 -VSI H15 H H 0 27.976 -28.820 1.942 -VSI H16 H H 0 25.924 -29.499 2.786 -VSI H17 H H 0 23.109 -28.653 3.080 -VSI H18 H H 0 21.984 -26.597 2.362 +VSI CBB CBB C CH3 0 -7.401 -3.807 -0.203 +VSI CBA CBA C C 0 -6.811 -2.455 0.106 +VSI OBC OBC O O 0 -7.200 -1.805 1.069 +VSI NAZ NAZ N NH1 0 -5.839 -2.022 -0.744 +VSI CAU CAU C CR6 0 -4.884 -0.969 -0.717 +VSI CAV CAV C CR6 0 -4.487 -0.388 -1.918 +VSI CLX CLX CL CL 0 -5.283 -0.866 -3.390 +VSI CAW CAW C CR16 0 -3.546 0.629 -1.975 +VSI CAT CAT C CR6 0 -4.196 -0.561 0.431 +VSI CLY CLY CL CL 0 -4.530 -1.254 1.993 +VSI CAS CAS C CR16 0 -3.238 0.442 0.382 +VSI CAR CAR C CR6 0 -2.903 1.044 -0.820 +VSI CAQ CAQ C CH2 0 -1.863 2.140 -0.866 +VSI NAO NAO N NH1 0 -0.482 1.688 -0.965 +VSI CAN CAN C C 0 0.652 2.368 -0.702 +VSI NAP NAP N NH2 1 0.680 3.611 -0.233 +VSI NAL NAL N NH1 0 1.853 1.675 -0.980 +VSI C C C C 0 3.146 2.106 -0.809 +VSI O O O O 0 3.427 3.204 -0.333 +VSI CA CA C CH2 0 4.263 1.175 -1.252 +VSI N N N NH0 0 4.259 -0.075 -0.510 +VSI CAD CAD C CR56 0 4.688 -0.256 0.798 +VSI CAC CAC C CR16 0 5.212 0.658 1.710 +VSI CAB CAB C CR6 0 5.556 0.178 2.961 +VSI CBD CBD C CSP 0 6.100 1.085 3.934 +VSI NBE NBE N NSP 0 6.532 1.806 4.709 +VSI CAA CAA C CR16 0 5.388 -1.173 3.306 +VSI CAF CAF C CR16 0 4.871 -2.069 2.401 +VSI CAE CAE C CR56 0 4.511 -1.618 1.124 +VSI CAI CAI C CR15 0 3.961 -2.245 -0.034 +VSI CAH CAH C CR15 0 3.825 -1.294 -0.988 +VSI H1 H1 H H 0 -8.071 -4.028 0.461 +VSI H2 H2 H H 0 -6.701 -4.477 -0.189 +VSI H3 H3 H H 0 -7.812 -3.789 -1.080 +VSI H4 H4 H H 0 -5.784 -2.495 -1.489 +VSI H5 H5 H H 0 -3.339 1.020 -2.795 +VSI H6 H6 H H 0 -2.817 0.710 1.170 +VSI H7 H7 H H 0 -2.049 2.724 -1.633 +VSI H8 H8 H H 0 -1.949 2.687 -0.055 +VSI H9 H9 H H 0 -0.394 0.856 -1.232 +VSI H10 H10 H H 0 1.450 4.007 -0.068 +VSI H19 H19 H H 0 -0.067 4.053 -0.086 +VSI H11 H11 H H 0 1.753 0.784 -1.341 +VSI H12 H12 H H 0 5.129 1.622 -1.125 +VSI H13 H13 H H 0 4.162 0.981 -2.211 +VSI H14 H14 H H 0 5.326 1.562 1.484 +VSI H15 H15 H H 0 5.631 -1.471 4.165 +VSI H16 H16 H H 0 4.760 -2.969 2.633 +VSI H17 H17 H H 0 3.734 -3.154 -0.121 +VSI H18 H18 H H 0 3.487 -1.439 -1.846 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VSI CBB C(CNO)(H)3 +VSI CBA C(NC[6a]H)(CH3)(O) +VSI OBC O(CCN) +VSI NAZ N(C[6a]C[6a]2)(CCO)(H) +VSI CAU C[6a](C[6a]C[6a]Cl)2(NCH){1|C<3>,2|H<1>} +VSI CAV C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(Cl){1|Cl<1>,1|C<3>,1|C<4>} +VSI CLX Cl(C[6a]C[6a]2) +VSI CAW C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<3>} +VSI CAT C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(Cl){1|Cl<1>,1|C<3>,1|C<4>} +VSI CLY Cl(C[6a]C[6a]2) +VSI CAS C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<3>} +VSI CAR C[6a](C[6a]C[6a]H)2(CHHN){2|Cl<1>,1|C<3>} +VSI CAQ C(C[6a]C[6a]2)(NCH)(H)2 +VSI NAO N(CC[6a]HH)(CNN)(H) +VSI CAN C(NCH)2(NHH) +VSI NAP N(CNN)(H)2 +VSI NAL N(CCO)(CNN)(H) +VSI C C(CN[5a]HH)(NCH)(O) +VSI O O(CCN) +VSI CA C(N[5a]C[5a,6a]C[5a])(CNO)(H)2 +VSI N N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH){2|C<3>,2|H<1>} +VSI CAD C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<2>,1|C<3>,3|H<1>} +VSI CAC C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,3|C<3>} +VSI CAB C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CN){1|C<3>,1|H<1>,1|N<3>} +VSI CBD C(C[6a]C[6a]2)(N) +VSI NBE N(CC[6a]) +VSI CAA C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +VSI CAF C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +VSI CAE C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>} +VSI CAI C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>} +VSI CAH C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>} +VSI H1 H(CCHH) +VSI H2 H(CCHH) +VSI H3 H(CCHH) +VSI H4 H(NC[6a]C) +VSI H5 H(C[6a]C[6a]2) +VSI H6 H(C[6a]C[6a]2) +VSI H7 H(CC[6a]HN) +VSI H8 H(CC[6a]HN) +VSI H9 H(NCC) +VSI H10 H(NCH) +VSI H19 H(NCH) +VSI H11 H(NCC) +VSI H12 H(CN[5a]CH) +VSI H13 H(CN[5a]CH) +VSI H14 H(C[6a]C[5a,6a]C[6a]) +VSI H15 H(C[6a]C[6a]2) +VSI H16 H(C[6a]C[5a,6a]C[6a]) +VSI H17 H(C[5a]C[5a,6a]C[5a]) +VSI H18 H(C[5a]C[5a]N[5a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VSI CAN NAP DOUBLE n 1.318 0.0103 1.318 0.0103 -VSI NAO CAN SINGLE n 1.331 0.0158 1.331 0.0158 -VSI CAQ NAO SINGLE n 1.455 0.0191 1.455 0.0191 -VSI CAN NAL SINGLE n 1.361 0.0133 1.361 0.0133 -VSI CAR CAQ SINGLE n 1.508 0.0100 1.508 0.0100 -VSI CAW CAR DOUBLE y 1.386 0.0100 1.386 0.0100 -VSI CAV CAW SINGLE y 1.378 0.0113 1.378 0.0113 -VSI C O DOUBLE n 1.229 0.0107 1.229 0.0107 -VSI CAV CLX SINGLE n 1.742 0.0100 1.742 0.0100 -VSI NAL C SINGLE n 1.372 0.0128 1.372 0.0128 -VSI CAS CAR SINGLE y 1.386 0.0100 1.386 0.0100 -VSI CAU CAV DOUBLE y 1.389 0.0100 1.389 0.0100 -VSI C CA SINGLE n 1.518 0.0100 1.518 0.0100 -VSI CAT CAS DOUBLE y 1.378 0.0113 1.378 0.0113 -VSI CAU CAT SINGLE y 1.389 0.0100 1.389 0.0100 -VSI NAZ CAU SINGLE n 1.416 0.0104 1.416 0.0104 -VSI CA N SINGLE n 1.455 0.0100 1.455 0.0100 -VSI N CAH SINGLE y 1.378 0.0112 1.378 0.0112 -VSI CAI CAH DOUBLE y 1.356 0.0149 1.356 0.0149 -VSI N CAD SINGLE y 1.382 0.0100 1.382 0.0100 -VSI CAT CLY SINGLE n 1.742 0.0100 1.742 0.0100 -VSI CBA OBC DOUBLE n 1.226 0.0169 1.226 0.0169 -VSI CBA NAZ SINGLE n 1.353 0.0110 1.353 0.0110 -VSI CBB CBA SINGLE n 1.501 0.0141 1.501 0.0141 -VSI CAE CAI SINGLE y 1.431 0.0170 1.431 0.0170 -VSI CAD CAC DOUBLE y 1.391 0.0100 1.391 0.0100 -VSI CAD CAE SINGLE y 1.412 0.0100 1.412 0.0100 -VSI CAC CAB SINGLE y 1.392 0.0107 1.392 0.0107 -VSI CAF CAE DOUBLE y 1.401 0.0100 1.401 0.0100 -VSI CAB CAA DOUBLE y 1.399 0.0124 1.399 0.0124 -VSI CAB CBD SINGLE n 1.442 0.0100 1.442 0.0100 -VSI CAA CAF SINGLE y 1.378 0.0116 1.378 0.0116 -VSI CBD NBE TRIPLE n 1.149 0.0200 1.149 0.0200 -VSI CBB H1 SINGLE n 1.089 0.0100 0.971 0.0140 -VSI CBB H2 SINGLE n 1.089 0.0100 0.971 0.0140 -VSI CBB H3 SINGLE n 1.089 0.0100 0.971 0.0140 -VSI NAZ H4 SINGLE n 1.016 0.0100 0.874 0.0200 -VSI CAW H5 SINGLE n 1.082 0.0130 0.937 0.0118 -VSI CAS H6 SINGLE n 1.082 0.0130 0.937 0.0118 -VSI CAQ H7 SINGLE n 1.089 0.0100 0.980 0.0169 -VSI CAQ H8 SINGLE n 1.089 0.0100 0.980 0.0169 -VSI NAO H9 SINGLE n 1.016 0.0100 0.873 0.0200 -VSI NAP H10 SINGLE n 1.016 0.0100 0.879 0.0200 -VSI NAP H19 SINGLE n 1.016 0.0100 0.879 0.0200 -VSI NAL H11 SINGLE n 1.016 0.0100 0.878 0.0200 -VSI CA H12 SINGLE n 1.089 0.0100 0.980 0.0115 -VSI CA H13 SINGLE n 1.089 0.0100 0.980 0.0115 -VSI CAC H14 SINGLE n 1.082 0.0130 0.949 0.0200 -VSI CAA H15 SINGLE n 1.082 0.0130 0.950 0.0200 -VSI CAF H16 SINGLE n 1.082 0.0130 0.934 0.0100 -VSI CAI H17 SINGLE n 1.082 0.0130 0.939 0.0147 -VSI CAH H18 SINGLE n 1.082 0.0130 0.930 0.0100 +VSI CAN NAP DOUBLE n 1.321 0.0100 1.321 0.0100 +VSI NAO CAN SINGLE n 1.328 0.0131 1.328 0.0131 +VSI CAQ NAO SINGLE n 1.452 0.0100 1.452 0.0100 +VSI CAN NAL SINGLE n 1.375 0.0200 1.375 0.0200 +VSI CAR CAQ SINGLE n 1.509 0.0100 1.509 0.0100 +VSI CAW CAR DOUBLE y 1.386 0.0100 1.386 0.0100 +VSI CAV CAW SINGLE y 1.387 0.0100 1.387 0.0100 +VSI C O DOUBLE n 1.229 0.0100 1.229 0.0100 +VSI CAV CLX SINGLE n 1.740 0.0100 1.740 0.0100 +VSI NAL C SINGLE n 1.359 0.0152 1.359 0.0152 +VSI CAS CAR SINGLE y 1.386 0.0100 1.386 0.0100 +VSI CAU CAV DOUBLE y 1.391 0.0100 1.391 0.0100 +VSI C CA SINGLE n 1.518 0.0100 1.518 0.0100 +VSI CAT CAS DOUBLE y 1.387 0.0100 1.387 0.0100 +VSI CAU CAT SINGLE y 1.391 0.0100 1.391 0.0100 +VSI NAZ CAU SINGLE n 1.415 0.0104 1.415 0.0104 +VSI CA N SINGLE n 1.453 0.0100 1.453 0.0100 +VSI N CAH SINGLE y 1.379 0.0100 1.379 0.0100 +VSI CAI CAH DOUBLE y 1.355 0.0117 1.355 0.0117 +VSI N CAD SINGLE y 1.385 0.0100 1.385 0.0100 +VSI CAT CLY SINGLE n 1.740 0.0100 1.740 0.0100 +VSI CBA OBC DOUBLE n 1.226 0.0167 1.226 0.0167 +VSI CBA NAZ SINGLE n 1.353 0.0115 1.353 0.0115 +VSI CBB CBA SINGLE n 1.500 0.0160 1.500 0.0160 +VSI CAE CAI SINGLE y 1.430 0.0125 1.430 0.0125 +VSI CAD CAC DOUBLE y 1.391 0.0100 1.391 0.0100 +VSI CAD CAE SINGLE y 1.410 0.0100 1.410 0.0100 +VSI CAC CAB SINGLE y 1.384 0.0100 1.384 0.0100 +VSI CAF CAE DOUBLE y 1.400 0.0136 1.400 0.0136 +VSI CAB CAA DOUBLE y 1.405 0.0100 1.405 0.0100 +VSI CAB CBD SINGLE n 1.437 0.0100 1.437 0.0100 +VSI CAA CAF SINGLE y 1.375 0.0100 1.375 0.0100 +VSI CBD NBE TRIPLE n 1.143 0.0104 1.143 0.0104 +VSI CBB H1 SINGLE n 1.092 0.0100 0.969 0.0173 +VSI CBB H2 SINGLE n 1.092 0.0100 0.969 0.0173 +VSI CBB H3 SINGLE n 1.092 0.0100 0.969 0.0173 +VSI NAZ H4 SINGLE n 1.013 0.0120 0.879 0.0200 +VSI CAW H5 SINGLE n 1.085 0.0150 0.932 0.0100 +VSI CAS H6 SINGLE n 1.085 0.0150 0.932 0.0100 +VSI CAQ H7 SINGLE n 1.092 0.0100 0.981 0.0141 +VSI CAQ H8 SINGLE n 1.092 0.0100 0.981 0.0141 +VSI NAO H9 SINGLE n 1.013 0.0120 0.877 0.0184 +VSI NAP H10 SINGLE n 1.013 0.0120 0.884 0.0200 +VSI NAP H19 SINGLE n 1.013 0.0120 0.884 0.0200 +VSI NAL H11 SINGLE n 1.013 0.0120 0.963 0.0200 +VSI CA H12 SINGLE n 1.092 0.0100 0.983 0.0101 +VSI CA H13 SINGLE n 1.092 0.0100 0.983 0.0101 +VSI CAC H14 SINGLE n 1.085 0.0150 0.939 0.0104 +VSI CAA H15 SINGLE n 1.085 0.0150 0.942 0.0184 +VSI CAF H16 SINGLE n 1.085 0.0150 0.936 0.0100 +VSI CAI H17 SINGLE n 1.085 0.0150 0.941 0.0100 +VSI CAH H18 SINGLE n 1.085 0.0150 0.934 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -140,91 +196,92 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VSI CBA CBB H1 109.546 1.50 -VSI CBA CBB H2 109.546 1.50 -VSI CBA CBB H3 109.546 1.50 -VSI H1 CBB H2 109.365 1.50 -VSI H1 CBB H3 109.365 1.50 -VSI H2 CBB H3 109.365 1.50 -VSI OBC CBA NAZ 123.122 1.50 -VSI OBC CBA CBB 121.781 1.50 -VSI NAZ CBA CBB 115.097 1.50 -VSI CAU NAZ CBA 126.456 2.00 -VSI CAU NAZ H4 117.828 2.61 -VSI CBA NAZ H4 115.717 1.78 -VSI CAV CAU CAT 117.699 1.50 -VSI CAV CAU NAZ 121.150 1.50 -VSI CAT CAU NAZ 121.150 1.50 -VSI CAW CAV CLX 119.102 1.50 -VSI CAW CAV CAU 121.641 1.50 -VSI CLX CAV CAU 119.257 1.50 -VSI CAR CAW CAV 120.078 1.50 -VSI CAR CAW H5 120.140 1.50 -VSI CAV CAW H5 119.782 1.50 -VSI CAS CAT CAU 121.641 1.50 -VSI CAS CAT CLY 119.102 1.50 -VSI CAU CAT CLY 119.257 1.50 -VSI CAR CAS CAT 120.078 1.50 -VSI CAR CAS H6 120.140 1.50 -VSI CAT CAS H6 119.782 1.50 -VSI CAQ CAR CAW 120.569 1.50 -VSI CAQ CAR CAS 120.569 1.50 -VSI CAW CAR CAS 118.862 1.50 -VSI NAO CAQ CAR 112.746 1.93 -VSI NAO CAQ H7 108.967 1.50 -VSI NAO CAQ H8 108.967 1.50 -VSI CAR CAQ H7 109.073 1.50 -VSI CAR CAQ H8 109.073 1.50 -VSI H7 CAQ H8 107.860 1.50 -VSI CAN NAO CAQ 123.963 1.81 -VSI CAN NAO H9 117.427 2.01 -VSI CAQ NAO H9 118.610 1.76 -VSI NAP CAN NAO 121.095 1.50 -VSI NAP CAN NAL 120.375 2.74 -VSI NAO CAN NAL 118.530 3.00 -VSI CAN NAP H10 119.689 1.50 -VSI CAN NAP H19 119.689 1.50 -VSI H10 NAP H19 120.621 2.09 -VSI CAN NAL C 126.796 2.86 -VSI CAN NAL H11 116.544 1.80 -VSI C NAL H11 116.660 1.79 -VSI O C NAL 122.699 1.50 -VSI O C CA 122.144 1.50 -VSI NAL C CA 115.157 1.58 -VSI C CA N 112.444 1.50 -VSI C CA H12 109.365 1.50 -VSI C CA H13 109.365 1.50 -VSI N CA H12 109.023 1.50 -VSI N CA H13 109.023 1.50 -VSI H12 CA H13 108.085 1.50 -VSI CA N CAH 124.980 1.68 -VSI CA N CAD 126.680 1.50 -VSI CAH N CAD 108.340 1.50 -VSI N CAD CAC 130.406 1.50 -VSI N CAD CAE 107.957 1.50 -VSI CAC CAD CAE 121.637 1.50 -VSI CAD CAC CAB 118.979 1.50 -VSI CAD CAC H14 120.866 1.50 -VSI CAB CAC H14 120.155 1.50 -VSI CAC CAB CAA 120.466 1.50 -VSI CAC CAB CBD 119.741 1.50 -VSI CAA CAB CBD 119.793 1.50 -VSI CAB CBD NBE 177.968 1.50 -VSI CAB CAA CAF 120.933 1.50 -VSI CAB CAA H15 119.943 1.50 -VSI CAF CAA H15 119.124 1.50 -VSI CAE CAF CAA 118.980 1.50 -VSI CAE CAF H16 120.256 1.50 -VSI CAA CAF H16 120.764 1.50 -VSI CAI CAE CAD 106.590 1.50 -VSI CAI CAE CAF 134.404 1.50 -VSI CAD CAE CAF 119.006 1.50 -VSI CAH CAI CAE 107.653 1.50 -VSI CAH CAI H17 126.126 1.50 -VSI CAE CAI H17 126.220 1.50 -VSI N CAH CAI 109.459 1.50 -VSI N CAH H18 124.932 1.50 -VSI CAI CAH H18 125.609 1.50 +VSI CBA CBB H1 109.598 1.50 +VSI CBA CBB H2 109.598 1.50 +VSI CBA CBB H3 109.598 1.50 +VSI H1 CBB H2 109.363 2.66 +VSI H1 CBB H3 109.363 2.66 +VSI H2 CBB H3 109.363 2.66 +VSI OBC CBA NAZ 123.036 1.50 +VSI OBC CBA CBB 121.839 1.50 +VSI NAZ CBA CBB 115.125 1.50 +VSI CAU NAZ CBA 126.359 3.00 +VSI CAU NAZ H4 117.752 3.00 +VSI CBA NAZ H4 115.890 3.00 +VSI CAV CAU CAT 117.675 1.50 +VSI CAV CAU NAZ 121.162 1.50 +VSI CAT CAU NAZ 121.162 1.50 +VSI CAW CAV CLX 118.891 1.50 +VSI CAW CAV CAU 121.704 1.50 +VSI CLX CAV CAU 119.411 1.50 +VSI CAR CAW CAV 119.989 1.50 +VSI CAR CAW H5 120.304 1.50 +VSI CAV CAW H5 119.707 1.50 +VSI CAS CAT CAU 121.697 1.50 +VSI CAS CAT CLY 118.898 1.50 +VSI CAU CAT CLY 119.411 1.50 +VSI CAR CAS CAT 119.989 1.50 +VSI CAR CAS H6 120.304 1.50 +VSI CAT CAS H6 119.707 1.50 +VSI CAQ CAR CAW 120.530 2.06 +VSI CAQ CAR CAS 120.530 2.06 +VSI CAW CAR CAS 118.939 1.50 +VSI NAO CAQ CAR 114.940 1.50 +VSI NAO CAQ H7 108.664 1.50 +VSI NAO CAQ H8 108.664 1.50 +VSI CAR CAQ H7 109.042 1.50 +VSI CAR CAQ H8 109.042 1.50 +VSI H7 CAQ H8 107.905 1.50 +VSI CAN NAO CAQ 124.351 2.38 +VSI CAN NAO H9 117.106 3.00 +VSI CAQ NAO H9 118.543 3.00 +VSI NAP CAN NAO 122.839 1.50 +VSI NAP CAN NAL 121.782 3.00 +VSI NAO CAN NAL 115.379 1.50 +VSI CAN NAP H10 119.635 1.50 +VSI CAN NAP H19 119.635 1.50 +VSI H10 NAP H19 120.731 3.00 +VSI CAN NAL C 126.680 1.89 +VSI CAN NAL H11 116.361 3.00 +VSI C NAL H11 116.959 3.00 +VSI O C NAL 122.926 1.72 +VSI O C CA 121.831 3.00 +VSI NAL C CA 115.243 2.31 +VSI C CA N 111.675 1.87 +VSI C CA H12 109.189 1.50 +VSI C CA H13 109.189 1.50 +VSI N CA H12 108.994 1.50 +VSI N CA H13 108.994 1.50 +VSI H12 CA H13 107.942 1.50 +VSI CA N CAH 126.545 1.50 +VSI CA N CAD 125.530 2.89 +VSI CAH N CAD 107.925 1.50 +VSI N CAD CAC 129.758 2.15 +VSI N CAD CAE 107.871 1.50 +VSI CAC CAD CAE 122.370 1.50 +VSI CAD CAC CAB 117.294 1.50 +VSI CAD CAC H14 121.036 1.50 +VSI CAB CAC H14 121.670 1.50 +VSI CAC CAB CAA 121.751 1.50 +VSI CAC CAB CBD 119.157 1.50 +VSI CAA CAB CBD 119.092 1.50 +VSI CAB CBD NBE 180.000 3.00 +VSI CAB CAA CAF 120.782 1.50 +VSI CAB CAA H15 119.804 1.50 +VSI CAF CAA H15 119.414 1.50 +VSI CAE CAF CAA 118.940 1.50 +VSI CAE CAF H16 120.425 1.50 +VSI CAA CAF H16 120.635 1.50 +VSI CAI CAE CAD 106.512 1.50 +VSI CAI CAE CAF 134.625 2.47 +VSI CAD CAE CAF 118.862 1.50 +VSI CAH CAI CAE 107.680 1.50 +VSI CAH CAI H17 126.101 1.50 +VSI CAE CAI H17 126.219 1.50 +VSI N CAH CAI 110.011 1.50 +VSI N CAH H18 124.822 1.50 +VSI CAI CAH H18 125.167 1.83 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -235,114 +292,145 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VSI sp2_sp3_25 OBC CBA CBB H1 0.000 10.0 6 -VSI const_51 CAQ CAR CAS CAT 180.000 10.0 2 -VSI sp2_sp3_8 CAW CAR CAQ NAO -90.000 10.0 6 -VSI sp2_sp3_2 CAN NAO CAQ CAR 120.000 10.0 6 -VSI sp2_sp2_7 NAP CAN NAO CAQ 0.000 5.0 2 -VSI sp2_sp2_1 NAO CAN NAP H10 180.000 5.0 2 -VSI sp2_sp2_11 NAP CAN NAL C 0.000 5.0 2 -VSI sp2_sp2_15 O C NAL CAN 0.000 5.0 2 -VSI sp2_sp3_14 O C CA N 120.000 10.0 6 -VSI sp2_sp3_20 CAH N CA C -90.000 10.0 6 -VSI sp2_sp2_23 OBC CBA NAZ CAU 0.000 5.0 2 -VSI const_64 CAC CAD N CA 0.000 10.0 2 -VSI const_22 CAI CAH N CA 180.000 10.0 2 -VSI const_sp2_sp2_2 CAB CAC CAD N 180.000 5.0 2 -VSI const_33 N CAD CAE CAI 0.000 10.0 2 -VSI const_sp2_sp2_7 CBD CAB CAC CAD 180.000 5.0 2 -VSI other_tor_1 NBE CBD CAB CAC 90.000 10.0 1 -VSI const_10 CAF CAA CAB CBD 180.000 10.0 2 -VSI const_13 CAB CAA CAF CAE 0.000 10.0 2 -VSI const_19 CAI CAE CAF CAA 180.000 10.0 2 -VSI const_29 CAD CAE CAI CAH 0.000 10.0 2 -VSI const_25 N CAH CAI CAE 0.000 10.0 2 -VSI sp2_sp2_17 CAV CAU NAZ CBA 180.000 5.0 2 -VSI const_40 NAZ CAU CAV CLX 0.000 10.0 2 -VSI const_60 CLY CAT CAU NAZ 0.000 10.0 2 -VSI const_43 CLX CAV CAW CAR 180.000 10.0 2 -VSI const_47 CAQ CAR CAW CAV 180.000 10.0 2 -VSI const_54 CAR CAS CAT CLY 180.000 10.0 2 +VSI sp2_sp3_1 OBC CBA CBB H1 0.000 20.0 6 +VSI const_0 CAQ CAR CAS CAT 180.000 0.0 1 +VSI sp2_sp3_2 CAW CAR CAQ NAO -90.000 20.0 6 +VSI sp2_sp3_3 CAN NAO CAQ CAR 120.000 20.0 6 +VSI sp2_sp2_1 NAP CAN NAO CAQ 0.000 5.0 2 +VSI sp2_sp2_2 NAO CAN NAP H10 180.000 5.0 2 +VSI sp2_sp2_3 NAP CAN NAL C 0.000 5.0 2 +VSI sp2_sp2_4 O C NAL CAN 0.000 5.0 2 +VSI sp2_sp3_4 O C CA N 120.000 20.0 6 +VSI sp2_sp3_5 CAH N CA C -90.000 20.0 6 +VSI sp2_sp2_5 OBC CBA NAZ CAU 0.000 5.0 2 +VSI const_1 CAC CAD N CA 0.000 0.0 1 +VSI const_2 CAI CAH N CA 180.000 0.0 1 +VSI const_3 CAB CAC CAD N 180.000 0.0 1 +VSI const_4 N CAD CAE CAI 0.000 0.0 1 +VSI const_5 CBD CAB CAC CAD 180.000 0.0 1 +VSI const_6 CAF CAA CAB CBD 180.000 0.0 1 +VSI const_7 CAB CAA CAF CAE 0.000 0.0 1 +VSI const_8 CAI CAE CAF CAA 180.000 0.0 1 +VSI const_9 CAD CAE CAI CAH 0.000 0.0 1 +VSI const_10 N CAH CAI CAE 0.000 0.0 1 +VSI sp2_sp2_6 CAV CAU NAZ CBA 180.000 5.0 2 +VSI const_11 NAZ CAU CAV CLX 0.000 0.0 1 +VSI const_12 CLY CAT CAU NAZ 0.000 0.0 1 +VSI const_13 CLX CAV CAW CAR 180.000 0.0 1 +VSI const_14 CAQ CAR CAW CAV 180.000 0.0 1 +VSI const_15 CAR CAS CAT CLY 180.000 0.0 1 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -VSI plan-1 CA 0.020 -VSI plan-1 CAA 0.020 -VSI plan-1 CAB 0.020 -VSI plan-1 CAC 0.020 -VSI plan-1 CAD 0.020 -VSI plan-1 CAE 0.020 -VSI plan-1 CAF 0.020 -VSI plan-1 CAH 0.020 -VSI plan-1 CAI 0.020 -VSI plan-1 CBD 0.020 -VSI plan-1 H14 0.020 -VSI plan-1 H15 0.020 -VSI plan-1 H16 0.020 -VSI plan-1 H17 0.020 -VSI plan-1 H18 0.020 -VSI plan-1 N 0.020 -VSI plan-2 CAQ 0.020 -VSI plan-2 CAR 0.020 -VSI plan-2 CAS 0.020 -VSI plan-2 CAT 0.020 -VSI plan-2 CAU 0.020 -VSI plan-2 CAV 0.020 -VSI plan-2 CAW 0.020 -VSI plan-2 CLX 0.020 -VSI plan-2 CLY 0.020 -VSI plan-2 H5 0.020 -VSI plan-2 H6 0.020 -VSI plan-2 NAZ 0.020 -VSI plan-3 CBA 0.020 -VSI plan-3 CBB 0.020 -VSI plan-3 NAZ 0.020 -VSI plan-3 OBC 0.020 -VSI plan-4 CAU 0.020 -VSI plan-4 CBA 0.020 -VSI plan-4 H4 0.020 -VSI plan-4 NAZ 0.020 -VSI plan-5 CAN 0.020 -VSI plan-5 CAQ 0.020 -VSI plan-5 H9 0.020 -VSI plan-5 NAO 0.020 -VSI plan-6 CAN 0.020 -VSI plan-6 NAL 0.020 -VSI plan-6 NAO 0.020 -VSI plan-6 NAP 0.020 -VSI plan-7 CAN 0.020 -VSI plan-7 H10 0.020 -VSI plan-7 H19 0.020 -VSI plan-7 NAP 0.020 -VSI plan-8 C 0.020 -VSI plan-8 CAN 0.020 -VSI plan-8 H11 0.020 -VSI plan-8 NAL 0.020 -VSI plan-9 C 0.020 -VSI plan-9 CA 0.020 -VSI plan-9 NAL 0.020 -VSI plan-9 O 0.020 +VSI plan-1 CAQ 0.020 +VSI plan-1 CAR 0.020 +VSI plan-1 CAS 0.020 +VSI plan-1 CAT 0.020 +VSI plan-1 CAU 0.020 +VSI plan-1 CAV 0.020 +VSI plan-1 CAW 0.020 +VSI plan-1 CLX 0.020 +VSI plan-1 CLY 0.020 +VSI plan-1 H5 0.020 +VSI plan-1 H6 0.020 +VSI plan-1 NAZ 0.020 +VSI plan-2 CA 0.020 +VSI plan-2 CAC 0.020 +VSI plan-2 CAD 0.020 +VSI plan-2 CAE 0.020 +VSI plan-2 CAF 0.020 +VSI plan-2 CAH 0.020 +VSI plan-2 CAI 0.020 +VSI plan-2 H17 0.020 +VSI plan-2 H18 0.020 +VSI plan-2 N 0.020 +VSI plan-3 CAA 0.020 +VSI plan-3 CAB 0.020 +VSI plan-3 CAC 0.020 +VSI plan-3 CAD 0.020 +VSI plan-3 CAE 0.020 +VSI plan-3 CAF 0.020 +VSI plan-3 CAI 0.020 +VSI plan-3 CBD 0.020 +VSI plan-3 H14 0.020 +VSI plan-3 H15 0.020 +VSI plan-3 H16 0.020 +VSI plan-3 N 0.020 +VSI plan-4 CBA 0.020 +VSI plan-4 CBB 0.020 +VSI plan-4 NAZ 0.020 +VSI plan-4 OBC 0.020 +VSI plan-5 CAU 0.020 +VSI plan-5 CBA 0.020 +VSI plan-5 H4 0.020 +VSI plan-5 NAZ 0.020 +VSI plan-6 CAN 0.020 +VSI plan-6 CAQ 0.020 +VSI plan-6 H9 0.020 +VSI plan-6 NAO 0.020 +VSI plan-7 CAN 0.020 +VSI plan-7 NAL 0.020 +VSI plan-7 NAO 0.020 +VSI plan-7 NAP 0.020 +VSI plan-8 CAN 0.020 +VSI plan-8 H10 0.020 +VSI plan-8 H19 0.020 +VSI plan-8 NAP 0.020 +VSI plan-9 C 0.020 +VSI plan-9 CAN 0.020 +VSI plan-9 H11 0.020 +VSI plan-9 NAL 0.020 +VSI plan-10 C 0.020 +VSI plan-10 CA 0.020 +VSI plan-10 NAL 0.020 +VSI plan-10 O 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VSI ring-1 CAU YES +VSI ring-1 CAV YES +VSI ring-1 CAW YES +VSI ring-1 CAT YES +VSI ring-1 CAS YES +VSI ring-1 CAR YES +VSI ring-2 N YES +VSI ring-2 CAD YES +VSI ring-2 CAE YES +VSI ring-2 CAI YES +VSI ring-2 CAH YES +VSI ring-3 CAD YES +VSI ring-3 CAC YES +VSI ring-3 CAB YES +VSI ring-3 CAA YES +VSI ring-3 CAF YES +VSI ring-3 CAE YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -VSI SMILES ACDLabs 12.01 Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[N@H])NC(=O)Cn3c2cc(C#N)ccc2cc3 -VSI InChI InChI 1.03 InChI=1S/C21H18Cl2N6O2/c1-12(30)27-20-16(22)6-14(7-17(20)23)10-26-21(25)28-19(31)11-29-5-4-15-3-2-13(9-24)8-18(15)29/h2-8H,10-11H2,1H3,(H,27,30)(H3,25,26,28,31) -VSI InChIKey InChI 1.03 QNSBKNRQYCQXMO-UHFFFAOYSA-N -VSI SMILES_CANONICAL CACTVS 3.370 CC(=O)Nc1c(Cl)cc(CNC(=N)NC(=O)Cn2ccc3ccc(cc23)C#N)cc1Cl -VSI SMILES CACTVS 3.370 CC(=O)Nc1c(Cl)cc(CNC(=N)NC(=O)Cn2ccc3ccc(cc23)C#N)cc1Cl -VSI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\NCc1cc(c(c(c1)Cl)NC(=O)C)Cl)/NC(=O)Cn2ccc3c2cc(cc3)C#N" -VSI SMILES "OpenEye OEToolkits" 1.7.6 CC(=O)Nc1c(cc(cc1Cl)CNC(=N)NC(=O)Cn2ccc3c2cc(cc3)C#N)Cl +VSI SMILES ACDLabs 12.01 "Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[N@H])NC(=O)Cn3c2cc(C#N)ccc2cc3" +VSI InChI InChI 1.03 "InChI=1S/C21H18Cl2N6O2/c1-12(30)27-20-16(22)6-14(7-17(20)23)10-26-21(25)28-19(31)11-29-5-4-15-3-2-13(9-24)8-18(15)29/h2-8H,10-11H2,1H3,(H,27,30)(H3,25,26,28,31)" +VSI InChIKey InChI 1.03 QNSBKNRQYCQXMO-UHFFFAOYSA-N +VSI SMILES_CANONICAL CACTVS 3.370 "CC(=O)Nc1c(Cl)cc(CNC(=N)NC(=O)Cn2ccc3ccc(cc23)C#N)cc1Cl" +VSI SMILES CACTVS 3.370 "CC(=O)Nc1c(Cl)cc(CNC(=N)NC(=O)Cn2ccc3ccc(cc23)C#N)cc1Cl" +VSI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\NCc1cc(c(c(c1)Cl)NC(=O)C)Cl)/NC(=O)Cn2ccc3c2cc(cc3)C#N" +VSI SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)Nc1c(cc(cc1Cl)CNC(=N)NC(=O)Cn2ccc3c2cc(cc3)C#N)Cl" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VSI acedrg 243 "dictionary generator" -VSI acedrg_database 11 "data source" -VSI rdkit 2017.03.2 "Chemoinformatics tool" -VSI refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VSI acedrg 326 "dictionary generator" +VSI acedrg_database 12 "data source" +VSI rdkit 2023.03.3 "Chemoinformatics tool" +VSI servalcat 0.4.120 'optimization tool' diff --git a/v/VSY.cif b/v/VSY.cif index 956940643..1899cbc05 100644 --- a/v/VSY.cif +++ b/v/VSY.cif @@ -7,109 +7,154 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VSY VSY (3S)-1-[1-(2-aminopyrimidin-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-methylpent-1-yn-3-ol NON-POLYMER 39 23 . +VSY VSY "(3S)-1-[1-(2-aminopyrimidin-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-methylpent-1-yn-3-ol" NON-POLYMER 39 23 . data_comp_VSY loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VSY N1 N NH2 0 -21.337 -28.664 15.408 -VSY N3 N NR5 0 -19.451 -26.178 11.952 -VSY C4 C CR6 0 -20.574 -26.449 12.784 -VSY C5 C CR56 0 -18.128 -26.548 12.062 -VSY C6 C CR56 0 -17.445 -26.006 10.964 -VSY C7 C CR15 0 -18.426 -25.311 10.223 -VSY C8 C CR16 0 -16.066 -26.241 10.838 -VSY C10 C CSP 0 -15.293 -28.270 13.749 -VSY C13 C CH3 0 -12.789 -30.498 14.784 -VSY C15 C CH3 0 -16.085 -30.304 16.858 -VSY C1 C CR6 0 -21.487 -27.698 14.498 -VSY C11 C CSP 0 -14.672 -28.942 14.513 -VSY C12 C CT 0 -13.964 -29.807 15.471 -VSY C14 C CH2 0 -14.931 -30.861 16.043 -VSY C16 C CR16 0 -17.427 -27.303 12.999 -VSY C2 C CR16 0 -22.804 -26.093 13.514 -VSY C3 C CR16 0 -21.775 -25.750 12.660 -VSY C9 C CR6 0 -16.063 -27.497 12.814 -VSY N2 N NRD6 0 -22.683 -27.058 14.436 -VSY N4 N NRD5 0 -19.602 -25.415 10.804 -VSY N5 N NRD6 0 -15.398 -26.975 11.754 -VSY N6 N NRD6 0 -20.436 -27.421 13.693 -VSY O1 O OH1 0 -13.439 -29.007 16.544 -VSY H1 H H 0 -22.044 -29.068 15.739 -VSY H2 H H 0 -20.533 -28.894 15.676 -VSY H3 H H 0 -18.281 -24.839 9.428 -VSY H4 H H 0 -15.597 -25.882 10.105 -VSY H5 H H 0 -12.013 -30.484 15.372 -VSY H6 H H 0 -12.571 -30.036 13.956 -VSY H7 H H 0 -13.021 -31.422 14.583 -VSY H8 H H 0 -16.571 -31.038 17.272 -VSY H9 H H 0 -16.687 -29.807 16.278 -VSY H10 H H 0 -15.744 -29.714 17.552 -VSY H11 H H 0 -15.299 -31.381 15.299 -VSY H12 H H 0 -14.419 -31.477 16.609 -VSY H13 H H 0 -17.863 -27.677 13.744 -VSY H14 H H 0 -23.625 -25.631 13.450 -VSY H15 H H 0 -21.889 -25.065 12.022 -VSY H16 H H 0 -12.903 -28.427 16.230 +VSY N1 N1 N NH2 0 -21.277 -28.241 15.721 +VSY N3 N2 N NH0 0 -19.439 -26.072 12.049 +VSY C4 C1 C CR6 0 -20.593 -26.415 12.803 +VSY C5 C2 C CR56 0 -18.110 -26.467 12.168 +VSY C6 C3 C CR56 0 -17.414 -25.815 11.143 +VSY C7 C4 C CR15 0 -18.387 -25.051 10.449 +VSY C8 C5 C CR16 0 -16.038 -26.025 11.019 +VSY C10 C6 C CSP 0 -15.275 -28.322 13.715 +VSY C13 C7 C CH3 0 -12.771 -30.564 14.586 +VSY C15 C8 C CH3 0 -15.955 -30.481 16.893 +VSY C1 C9 C CR6 0 -21.479 -27.485 14.623 +VSY C11 C10 C CSP 0 -14.660 -29.038 14.447 +VSY C12 C11 C CT 0 -13.917 -29.930 15.365 +VSY C14 C12 C CH2 0 -14.877 -31.005 15.947 +VSY C16 C13 C CR16 0 -17.412 -27.303 13.031 +VSY C2 C14 C CR16 0 -22.914 -26.361 13.240 +VSY C3 C15 C CR16 0 -21.865 -25.974 12.432 +VSY C9 C16 C CR6 0 -16.043 -27.464 12.845 +VSY N2 N3 N N20 0 -22.742 -27.115 14.341 +VSY N4 N4 N N20 0 -19.574 -25.210 10.982 +VSY N5 N5 N N20 0 -15.380 -26.832 11.854 +VSY N6 N6 N N20 0 -20.402 -27.156 13.893 +VSY O1 O1 O OH1 0 -13.321 -29.118 16.392 +VSY H1 H1 H H 0 -21.955 -28.479 16.225 +VSY H2 H2 H H 0 -20.466 -28.501 15.938 +VSY H3 H3 H H 0 -18.220 -24.505 9.707 +VSY H4 H4 H H 0 -15.564 -25.590 10.330 +VSY H5 H5 H H 0 -12.261 -31.151 15.173 +VSY H6 H6 H H 0 -12.187 -29.865 14.245 +VSY H7 H7 H H 0 -13.126 -31.079 13.840 +VSY H8 H8 H H 0 -16.482 -31.229 17.232 +VSY H9 H9 H H 0 -16.540 -29.864 16.414 +VSY H10 H10 H H 0 -15.535 -30.015 17.641 +VSY H11 H11 H H 0 -14.344 -31.679 16.435 +VSY H12 H12 H H 0 -15.323 -31.469 15.198 +VSY H13 H13 H H 0 -17.853 -27.756 13.731 +VSY H14 H14 H H 0 -23.790 -26.087 13.018 +VSY H15 H15 H H 0 -21.997 -25.455 11.672 +VSY H16 H16 H H 0 -12.934 -29.581 16.994 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VSY N1 N(C[6a]N[6a]2)(H)2 +VSY N3 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a]){3|H<1>,4|C<3>} +VSY C4 C[6a](N[5a]C[5a,6a]N[5a])(C[6a]C[6a]H)(N[6a]C[6a]){1|H<1>,1|N<2>,1|N<3>,3|C<3>} +VSY C5 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[6a]N[5a])(C[6a]C[6a]H){1|C<2>,1|C<3>,2|H<1>,2|N<2>} +VSY C6 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]N[6a]H){1|H<1>,2|C<3>} +VSY C7 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,1|N<2>,2|C<3>} +VSY C8 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(H){1|C<2>,1|C<3>,1|H<1>,1|N<2>,1|N<3>} +VSY C10 C(C[6a]C[6a]N[6a])(CC) +VSY C13 C(CCCO)(H)3 +VSY C15 C(CCHH)(H)3 +VSY C1 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|H<1>,1|N<3>} +VSY C11 C(CC[6a])(CCCO) +VSY C12 C(CCHH)(CH3)(CC)(OH) +VSY C14 C(CCCO)(CH3)(H)2 +VSY C16 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]C)(H){1|N<2>,3|C<3>} +VSY C2 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|N<2>,2|N<3>} +VSY C3 C[6a](C[6a]N[5a]N[6a])(C[6a]N[6a]H)(H){1|N<2>,2|C<3>} +VSY C9 C[6a](C[6a]C[5a,6a]H)(N[6a]C[6a])(CC){1|C<3>,1|H<1>,1|N<3>} +VSY N2 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){1|C<3>,1|H<1>} +VSY N4 N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H){1|N<2>,3|C<3>} +VSY N5 N[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C){1|H<1>,2|C<3>} +VSY N6 N[6a](C[6a]C[6a]N[5a])(C[6a]N[6a]N){1|H<1>,1|N<2>,2|C<3>} +VSY O1 O(CC3)(H) +VSY H1 H(NC[6a]H) +VSY H2 H(NC[6a]H) +VSY H3 H(C[5a]C[5a,6a]N[5a]) +VSY H4 H(C[6a]C[5a,6a]N[6a]) +VSY H5 H(CCHH) +VSY H6 H(CCHH) +VSY H7 H(CCHH) +VSY H8 H(CCHH) +VSY H9 H(CCHH) +VSY H10 H(CCHH) +VSY H11 H(CCCH) +VSY H12 H(CCCH) +VSY H13 H(C[6a]C[5a,6a]C[6a]) +VSY H14 H(C[6a]C[6a]N[6a]) +VSY H15 H(C[6a]C[6a]2) +VSY H16 H(OC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VSY C7 N4 DOUBLE y 1.315 0.0100 1.315 0.0100 -VSY C6 C7 SINGLE y 1.416 0.0100 1.416 0.0100 -VSY N3 N4 SINGLE y 1.382 0.0100 1.382 0.0100 -VSY C6 C8 DOUBLE y 1.402 0.0101 1.402 0.0101 -VSY C5 C6 SINGLE y 1.403 0.0100 1.403 0.0100 -VSY C8 N5 SINGLE y 1.334 0.0167 1.334 0.0167 -VSY N3 C5 SINGLE y 1.372 0.0100 1.372 0.0100 -VSY N3 C4 SINGLE n 1.414 0.0112 1.414 0.0112 -VSY C4 C3 DOUBLE y 1.384 0.0160 1.384 0.0160 -VSY C2 C3 SINGLE y 1.375 0.0149 1.375 0.0149 -VSY C5 C16 DOUBLE y 1.389 0.0100 1.389 0.0100 -VSY C4 N6 SINGLE y 1.333 0.0118 1.333 0.0118 -VSY C2 N2 DOUBLE y 1.335 0.0100 1.335 0.0100 -VSY C9 N5 DOUBLE y 1.343 0.0145 1.343 0.0145 -VSY C16 C9 SINGLE y 1.386 0.0100 1.386 0.0100 -VSY C1 N6 DOUBLE y 1.348 0.0101 1.348 0.0101 -VSY C1 N2 SINGLE y 1.352 0.0100 1.352 0.0100 -VSY C10 C9 SINGLE n 1.437 0.0100 1.437 0.0100 -VSY N1 C1 SINGLE n 1.334 0.0100 1.334 0.0100 -VSY C10 C11 TRIPLE n 1.192 0.0100 1.192 0.0100 -VSY C11 C12 SINGLE n 1.470 0.0115 1.470 0.0115 -VSY C13 C12 SINGLE n 1.519 0.0123 1.519 0.0123 -VSY C12 O1 SINGLE n 1.436 0.0100 1.436 0.0100 -VSY C12 C14 SINGLE n 1.537 0.0100 1.537 0.0100 -VSY C15 C14 SINGLE n 1.511 0.0200 1.511 0.0200 -VSY N1 H1 SINGLE n 1.016 0.0100 0.877 0.0200 -VSY N1 H2 SINGLE n 1.016 0.0100 0.877 0.0200 -VSY C7 H3 SINGLE n 1.082 0.0130 0.936 0.0129 -VSY C8 H4 SINGLE n 1.082 0.0130 0.941 0.0200 -VSY C13 H5 SINGLE n 1.089 0.0100 0.973 0.0146 -VSY C13 H6 SINGLE n 1.089 0.0100 0.973 0.0146 -VSY C13 H7 SINGLE n 1.089 0.0100 0.973 0.0146 -VSY C15 H8 SINGLE n 1.089 0.0100 0.973 0.0157 -VSY C15 H9 SINGLE n 1.089 0.0100 0.973 0.0157 -VSY C15 H10 SINGLE n 1.089 0.0100 0.973 0.0157 -VSY C14 H11 SINGLE n 1.089 0.0100 0.980 0.0146 -VSY C14 H12 SINGLE n 1.089 0.0100 0.980 0.0146 -VSY C16 H13 SINGLE n 1.082 0.0130 0.943 0.0169 -VSY C2 H14 SINGLE n 1.082 0.0130 0.944 0.0200 -VSY C3 H15 SINGLE n 1.082 0.0130 0.943 0.0168 -VSY O1 H16 SINGLE n 0.970 0.0120 0.848 0.0200 +VSY C7 N4 DOUBLE y 1.310 0.0100 1.310 0.0100 +VSY C6 C7 SINGLE y 1.420 0.0100 1.420 0.0100 +VSY N3 N4 SINGLE y 1.374 0.0100 1.374 0.0100 +VSY C6 C8 DOUBLE y 1.397 0.0100 1.397 0.0100 +VSY C5 C6 SINGLE y 1.404 0.0100 1.404 0.0100 +VSY C8 N5 SINGLE y 1.332 0.0137 1.332 0.0137 +VSY N3 C5 SINGLE y 1.385 0.0100 1.385 0.0100 +VSY N3 C4 SINGLE n 1.409 0.0100 1.409 0.0100 +VSY C4 C3 DOUBLE y 1.393 0.0100 1.393 0.0100 +VSY C2 C3 SINGLE y 1.381 0.0102 1.381 0.0102 +VSY C5 C16 DOUBLE y 1.389 0.0100 1.389 0.0100 +VSY C4 N6 SINGLE y 1.331 0.0100 1.331 0.0100 +VSY C2 N2 DOUBLE y 1.346 0.0100 1.346 0.0100 +VSY C9 N5 DOUBLE y 1.347 0.0103 1.347 0.0103 +VSY C16 C9 SINGLE y 1.391 0.0111 1.391 0.0111 +VSY C1 N6 DOUBLE y 1.341 0.0100 1.341 0.0100 +VSY C1 N2 SINGLE y 1.345 0.0100 1.345 0.0100 +VSY C10 C9 SINGLE n 1.444 0.0100 1.444 0.0100 +VSY N1 C1 SINGLE n 1.346 0.0100 1.346 0.0100 +VSY C10 C11 TRIPLE n 1.194 0.0100 1.194 0.0100 +VSY C11 C12 SINGLE n 1.479 0.0100 1.479 0.0100 +VSY C13 C12 SINGLE n 1.519 0.0100 1.519 0.0100 +VSY C12 O1 SINGLE n 1.434 0.0100 1.434 0.0100 +VSY C12 C14 SINGLE n 1.520 0.0200 1.520 0.0200 +VSY C15 C14 SINGLE n 1.521 0.0130 1.521 0.0130 +VSY N1 H1 SINGLE n 1.013 0.0120 0.877 0.0200 +VSY N1 H2 SINGLE n 1.013 0.0120 0.877 0.0200 +VSY C7 H3 SINGLE n 1.085 0.0150 0.937 0.0102 +VSY C8 H4 SINGLE n 1.085 0.0150 0.943 0.0158 +VSY C13 H5 SINGLE n 1.092 0.0100 0.973 0.0153 +VSY C13 H6 SINGLE n 1.092 0.0100 0.973 0.0153 +VSY C13 H7 SINGLE n 1.092 0.0100 0.973 0.0153 +VSY C15 H8 SINGLE n 1.092 0.0100 0.976 0.0140 +VSY C15 H9 SINGLE n 1.092 0.0100 0.976 0.0140 +VSY C15 H10 SINGLE n 1.092 0.0100 0.976 0.0140 +VSY C14 H11 SINGLE n 1.092 0.0100 0.987 0.0100 +VSY C14 H12 SINGLE n 1.092 0.0100 0.987 0.0100 +VSY C16 H13 SINGLE n 1.085 0.0150 0.946 0.0196 +VSY C2 H14 SINGLE n 1.085 0.0150 0.945 0.0100 +VSY C3 H15 SINGLE n 1.085 0.0150 0.930 0.0100 +VSY O1 H16 SINGLE n 0.972 0.0180 0.846 0.0200 loop_ _chem_comp_angle.comp_id @@ -118,73 +163,73 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VSY C1 N1 H1 119.826 1.50 -VSY C1 N1 H2 119.826 1.50 -VSY H1 N1 H2 120.348 1.96 -VSY N4 N3 C5 109.550 1.50 -VSY N4 N3 C4 121.521 1.62 -VSY C5 N3 C4 128.929 2.53 -VSY N3 C4 C3 121.412 1.50 -VSY N3 C4 N6 115.852 1.50 -VSY C3 C4 N6 122.736 1.50 -VSY C6 C5 N3 107.628 1.50 -VSY C6 C5 C16 121.289 1.50 -VSY N3 C5 C16 131.083 1.50 -VSY C7 C6 C8 134.465 2.28 -VSY C7 C6 C5 105.650 1.50 -VSY C8 C6 C5 119.885 2.10 -VSY N4 C7 C6 110.596 1.50 -VSY N4 C7 H3 123.573 3.00 -VSY C6 C7 H3 125.831 1.52 -VSY C6 C8 N5 120.377 1.78 -VSY C6 C8 H4 119.975 1.50 -VSY N5 C8 H4 119.648 1.50 -VSY C9 C10 C11 180.000 3.00 -VSY C12 C13 H5 109.554 1.50 -VSY C12 C13 H6 109.554 1.50 -VSY C12 C13 H7 109.554 1.50 -VSY H5 C13 H6 109.441 1.50 -VSY H5 C13 H7 109.441 1.50 -VSY H6 C13 H7 109.441 1.50 -VSY C14 C15 H8 109.481 1.50 -VSY C14 C15 H9 109.481 1.50 +VSY C1 N1 H1 119.879 3.00 +VSY C1 N1 H2 119.879 3.00 +VSY H1 N1 H2 120.242 3.00 +VSY N4 N3 C5 111.095 1.50 +VSY N4 N3 C4 118.642 1.50 +VSY C5 N3 C4 130.263 1.50 +VSY N3 C4 C3 120.343 1.50 +VSY N3 C4 N6 116.302 1.50 +VSY C3 C4 N6 123.355 1.50 +VSY C6 C5 N3 106.752 1.50 +VSY C6 C5 C16 120.757 1.50 +VSY N3 C5 C16 132.491 1.75 +VSY C7 C6 C8 134.601 3.00 +VSY C7 C6 C5 105.566 1.50 +VSY C8 C6 C5 119.833 3.00 +VSY N4 C7 C6 110.554 1.50 +VSY N4 C7 H3 123.882 3.00 +VSY C6 C7 H3 125.564 2.35 +VSY C6 C8 N5 121.124 1.50 +VSY C6 C8 H4 119.520 1.50 +VSY N5 C8 H4 119.356 1.50 +VSY C9 C10 C11 180.000 3.00 +VSY C12 C13 H5 109.432 1.50 +VSY C12 C13 H6 109.432 1.50 +VSY C12 C13 H7 109.432 1.50 +VSY H5 C13 H6 109.423 1.92 +VSY H5 C13 H7 109.423 1.92 +VSY H6 C13 H7 109.423 1.92 +VSY C14 C15 H8 109.481 1.50 +VSY C14 C15 H9 109.481 1.50 VSY C14 C15 H10 109.481 1.50 -VSY H8 C15 H9 109.380 1.50 -VSY H8 C15 H10 109.380 1.50 -VSY H9 C15 H10 109.380 1.50 -VSY N6 C1 N2 123.685 1.50 -VSY N6 C1 N1 118.014 1.50 -VSY N2 C1 N1 118.301 1.50 -VSY C10 C11 C12 177.220 1.59 -VSY C11 C12 C13 110.170 1.50 -VSY C11 C12 O1 109.713 1.50 -VSY C11 C12 C14 110.326 2.62 -VSY C13 C12 O1 107.963 2.10 -VSY C13 C12 C14 111.094 2.85 -VSY O1 C12 C14 109.912 2.80 +VSY H8 C15 H9 109.381 1.50 +VSY H8 C15 H10 109.381 1.50 +VSY H9 C15 H10 109.381 1.50 +VSY N6 C1 N2 124.315 2.05 +VSY N6 C1 N1 117.715 1.84 +VSY N2 C1 N1 117.970 1.50 +VSY C10 C11 C12 180.000 3.00 +VSY C11 C12 C13 109.892 1.50 +VSY C11 C12 O1 109.444 1.90 +VSY C11 C12 C14 110.534 3.00 +VSY C13 C12 O1 108.173 3.00 +VSY C13 C12 C14 110.516 2.41 +VSY O1 C12 C14 108.832 3.00 VSY C12 C14 C15 113.766 1.50 -VSY C12 C14 H11 108.427 1.50 -VSY C12 C14 H12 108.427 1.50 -VSY C15 C14 H11 108.468 1.50 -VSY C15 C14 H12 108.468 1.50 -VSY H11 C14 H12 107.500 1.50 -VSY C5 C16 C9 119.044 1.50 -VSY C5 C16 H13 120.456 1.50 -VSY C9 C16 H13 120.500 1.50 -VSY C3 C2 N2 122.181 1.50 -VSY C3 C2 H14 119.074 1.50 -VSY N2 C2 H14 118.744 1.50 -VSY C4 C3 C2 118.140 1.50 -VSY C4 C3 H15 121.230 1.50 -VSY C2 C3 H15 120.630 1.50 -VSY N5 C9 C16 121.380 1.50 -VSY N5 C9 C10 117.243 1.50 -VSY C16 C9 C10 121.378 1.50 -VSY C2 N2 C1 115.533 1.50 -VSY C7 N4 N3 106.576 1.50 -VSY C8 N5 C9 118.025 1.50 -VSY C4 N6 C1 117.725 1.50 -VSY C12 O1 H16 109.200 1.50 +VSY C12 C14 H11 108.722 1.50 +VSY C12 C14 H12 108.722 1.50 +VSY C15 C14 H11 108.581 1.50 +VSY C15 C14 H12 108.581 1.50 +VSY H11 C14 H12 107.601 1.50 +VSY C5 C16 C9 119.062 1.73 +VSY C5 C16 H13 120.526 1.50 +VSY C9 C16 H13 120.412 1.50 +VSY C3 C2 N2 122.697 1.50 +VSY C3 C2 H14 119.014 1.78 +VSY N2 C2 H14 118.288 1.50 +VSY C4 C3 C2 116.925 1.50 +VSY C4 C3 H15 120.885 1.50 +VSY C2 C3 H15 122.190 1.50 +VSY N5 C9 C16 121.193 2.00 +VSY N5 C9 C10 117.565 1.67 +VSY C16 C9 C10 121.243 1.50 +VSY C2 N2 C1 116.063 1.50 +VSY C7 N4 N3 106.032 1.50 +VSY C8 N5 C9 118.031 2.29 +VSY C4 N6 C1 116.644 1.50 +VSY C12 O1 H16 108.801 2.81 loop_ _chem_comp_tor.comp_id @@ -196,30 +241,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VSY sp2_sp2_5 N6 C1 N1 H1 180.000 5.0 2 -VSY const_28 N1 C1 N2 C2 180.000 10.0 2 -VSY const_30 N1 C1 N6 C4 180.000 10.0 2 -VSY sp3_sp3_13 C11 C12 C14 C15 180.000 10.0 3 -VSY sp3_sp3_10 C11 C12 O1 H16 180.000 10.0 3 -VSY const_14 C5 C16 C9 C10 180.000 10.0 2 -VSY const_21 N2 C2 C3 C4 0.000 10.0 2 -VSY const_25 C3 C2 N2 C1 0.000 10.0 2 -VSY const_12 C10 C9 N5 C8 180.000 10.0 2 -VSY const_31 C5 N3 N4 C7 0.000 10.0 2 -VSY sp2_sp2_2 C3 C4 N3 N4 0.000 5.0 2 -VSY const_39 C6 C5 N3 N4 0.000 10.0 2 -VSY const_18 C2 C3 C4 N3 180.000 10.0 2 -VSY const_48 N3 C4 N6 C1 180.000 10.0 2 -VSY const_43 C9 C16 C5 C6 0.000 10.0 2 -VSY const_sp2_sp2_1 N3 C5 C6 C7 0.000 5.0 2 -VSY const_37 C8 C6 C7 N4 180.000 10.0 2 -VSY const_sp2_sp2_7 C7 C6 C8 N5 180.000 5.0 2 -VSY const_33 C6 C7 N4 N3 0.000 10.0 2 -VSY const_sp2_sp2_9 C6 C8 N5 C9 0.000 5.0 2 -VSY other_tor_3 C9 C10 C11 C12 180.000 10.0 1 -VSY other_tor_1 C11 C10 C9 N5 90.000 10.0 1 -VSY sp3_sp3_1 C11 C12 C13 H5 180.000 10.0 3 -VSY sp3_sp3_22 C12 C14 C15 H8 180.000 10.0 3 +VSY sp2_sp2_1 N6 C1 N1 H1 180.000 5.0 2 +VSY const_0 N1 C1 N2 C2 180.000 0.0 1 +VSY const_1 N1 C1 N6 C4 180.000 0.0 1 +VSY sp3_sp3_1 C11 C12 C14 C15 180.000 10.0 3 +VSY sp3_sp3_2 C11 C12 O1 H16 180.000 10.0 3 +VSY const_2 C5 C16 C9 C10 180.000 0.0 1 +VSY const_3 N2 C2 C3 C4 0.000 0.0 1 +VSY const_4 C3 C2 N2 C1 0.000 0.0 1 +VSY const_5 C10 C9 N5 C8 180.000 0.0 1 +VSY const_6 C5 N3 N4 C7 0.000 0.0 1 +VSY sp2_sp2_2 C3 C4 N3 N4 0.000 5.0 2 +VSY const_7 C6 C5 N3 N4 0.000 0.0 1 +VSY const_8 C2 C3 C4 N3 180.000 0.0 1 +VSY const_9 N3 C4 N6 C1 180.000 0.0 1 +VSY const_10 C9 C16 C5 C6 0.000 0.0 1 +VSY const_11 N3 C5 C6 C7 0.000 0.0 1 +VSY const_12 C8 C6 C7 N4 180.000 0.0 1 +VSY const_13 C7 C6 C8 N5 180.000 0.0 1 +VSY const_14 C6 C7 N4 N3 0.000 0.0 1 +VSY const_15 C6 C8 N5 C9 0.000 0.0 1 +VSY sp3_sp3_3 C11 C12 C13 H5 180.000 10.0 3 +VSY sp3_sp3_4 C12 C14 C15 H8 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -236,34 +279,63 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -VSY plan-1 C10 0.020 -VSY plan-1 C16 0.020 -VSY plan-1 C4 0.020 -VSY plan-1 C5 0.020 -VSY plan-1 C6 0.020 -VSY plan-1 C7 0.020 -VSY plan-1 C8 0.020 -VSY plan-1 C9 0.020 -VSY plan-1 H13 0.020 -VSY plan-1 H3 0.020 -VSY plan-1 H4 0.020 -VSY plan-1 N3 0.020 -VSY plan-1 N4 0.020 -VSY plan-1 N5 0.020 -VSY plan-2 C1 0.020 -VSY plan-2 C2 0.020 -VSY plan-2 C3 0.020 -VSY plan-2 C4 0.020 -VSY plan-2 H14 0.020 -VSY plan-2 H15 0.020 -VSY plan-2 N1 0.020 -VSY plan-2 N2 0.020 -VSY plan-2 N3 0.020 -VSY plan-2 N6 0.020 -VSY plan-3 C1 0.020 -VSY plan-3 H1 0.020 -VSY plan-3 H2 0.020 -VSY plan-3 N1 0.020 +VSY plan-1 C1 0.020 +VSY plan-1 C2 0.020 +VSY plan-1 C3 0.020 +VSY plan-1 C4 0.020 +VSY plan-1 H14 0.020 +VSY plan-1 H15 0.020 +VSY plan-1 N1 0.020 +VSY plan-1 N2 0.020 +VSY plan-1 N3 0.020 +VSY plan-1 N6 0.020 +VSY plan-2 C10 0.020 +VSY plan-2 C16 0.020 +VSY plan-2 C5 0.020 +VSY plan-2 C6 0.020 +VSY plan-2 C7 0.020 +VSY plan-2 C8 0.020 +VSY plan-2 C9 0.020 +VSY plan-2 H13 0.020 +VSY plan-2 H4 0.020 +VSY plan-2 N3 0.020 +VSY plan-2 N5 0.020 +VSY plan-3 C16 0.020 +VSY plan-3 C4 0.020 +VSY plan-3 C5 0.020 +VSY plan-3 C6 0.020 +VSY plan-3 C7 0.020 +VSY plan-3 C8 0.020 +VSY plan-3 H3 0.020 +VSY plan-3 N3 0.020 +VSY plan-3 N4 0.020 +VSY plan-4 C1 0.020 +VSY plan-4 H1 0.020 +VSY plan-4 H2 0.020 +VSY plan-4 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VSY ring-1 C4 YES +VSY ring-1 C1 YES +VSY ring-1 C2 YES +VSY ring-1 C3 YES +VSY ring-1 N2 YES +VSY ring-1 N6 YES +VSY ring-2 C5 YES +VSY ring-2 C6 YES +VSY ring-2 C8 YES +VSY ring-2 C16 YES +VSY ring-2 C9 YES +VSY ring-2 N5 YES +VSY ring-3 N3 YES +VSY ring-3 C5 YES +VSY ring-3 C6 YES +VSY ring-3 C7 YES +VSY ring-3 N4 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -271,20 +343,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -VSY SMILES ACDLabs 12.01 Nc3nccc(n2c1cc(C#CC(C)(O)CC)ncc1cn2)n3 -VSY InChI InChI 1.03 InChI=1S/C16H16N6O/c1-3-16(2,23)6-4-12-8-13-11(9-19-12)10-20-22(13)14-5-7-18-15(17)21-14/h5,7-10,23H,3H2,1-2H3,(H2,17,18,21)/t16-/m0/s1 -VSY InChIKey InChI 1.03 WZLQQYUWMGFXDE-INIZCTEOSA-N -VSY SMILES_CANONICAL CACTVS 3.385 CC[C@](C)(O)C#Cc1cc2n(ncc2cn1)c3ccnc(N)n3 -VSY SMILES CACTVS 3.385 CC[C](C)(O)C#Cc1cc2n(ncc2cn1)c3ccnc(N)n3 -VSY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC[C@@](C)(C#Cc1cc2c(cn1)cnn2c3ccnc(n3)N)O -VSY SMILES "OpenEye OEToolkits" 2.0.7 CCC(C)(C#Cc1cc2c(cn1)cnn2c3ccnc(n3)N)O +VSY SMILES ACDLabs 12.01 "Nc3nccc(n2c1cc(C#CC(C)(O)CC)ncc1cn2)n3" +VSY InChI InChI 1.03 "InChI=1S/C16H16N6O/c1-3-16(2,23)6-4-12-8-13-11(9-19-12)10-20-22(13)14-5-7-18-15(17)21-14/h5,7-10,23H,3H2,1-2H3,(H2,17,18,21)/t16-/m0/s1" +VSY InChIKey InChI 1.03 WZLQQYUWMGFXDE-INIZCTEOSA-N +VSY SMILES_CANONICAL CACTVS 3.385 "CC[C@](C)(O)C#Cc1cc2n(ncc2cn1)c3ccnc(N)n3" +VSY SMILES CACTVS 3.385 "CC[C](C)(O)C#Cc1cc2n(ncc2cn1)c3ccnc(N)n3" +VSY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@@](C)(C#Cc1cc2c(cn1)cnn2c3ccnc(n3)N)O" +VSY SMILES "OpenEye OEToolkits" 2.0.7 "CCC(C)(C#Cc1cc2c(cn1)cnn2c3ccnc(n3)N)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VSY acedrg 243 "dictionary generator" -VSY acedrg_database 11 "data source" -VSY rdkit 2017.03.2 "Chemoinformatics tool" -VSY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VSY acedrg 326 "dictionary generator" +VSY acedrg_database 12 "data source" +VSY rdkit 2023.03.3 "Chemoinformatics tool" +VSY servalcat 0.4.120 'optimization tool' diff --git a/v/VT2.cif b/v/VT2.cif index 95d0d4c16..6a229f242 100644 --- a/v/VT2.cif +++ b/v/VT2.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,163 +7,235 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VT2 VT2 (R)-4-((4-((6-(2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)pyridin-3-yl)ethynyl)phenoxy)methyl)benzonitrile NON-POLYMER 65 43 . -# +VT2 VT2 "(R)-4-((4-((6-(2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)pyridin-3-yl)ethynyl)phenoxy)methyl)benzonitrile" NON-POLYMER 65 43 . + data_comp_VT2 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VT2 NAA N NSP 0 313.677 12.398 10.813 -VT2 OAB O OH1 0 294.137 9.799 9.947 -VT2 FAC F F 0 287.987 8.831 11.100 -VT2 FAD F F 0 291.557 10.959 13.206 -VT2 FAE F F 0 293.966 8.084 12.207 -VT2 FAF F F 0 293.799 9.768 13.532 -VT2 CAG C CSP 0 312.579 12.060 10.855 -VT2 CAH C C1 0 300.699 11.088 11.831 -VT2 CAI C C1 0 299.968 9.982 11.792 -VT2 CAJ C CR16 0 290.115 8.706 10.118 -VT2 CAK C CR16 0 310.818 10.406 11.271 -VT2 CAL C CR16 0 310.217 12.588 10.464 -VT2 CAM C CR16 0 302.952 10.274 12.550 -VT2 CAN C CR16 0 302.827 12.155 11.076 -VT2 CAO C CR16 0 297.815 10.674 12.869 -VT2 CAP C CR16 0 309.478 10.048 11.276 -VT2 CAQ C CR16 0 308.882 12.214 10.475 -VT2 CAR C CR16 0 304.335 10.350 12.541 -VT2 CAS C CR16 0 304.209 12.242 11.059 -VT2 CAT C CR16 0 296.447 10.546 13.007 -VT2 CAU C CR16 0 291.466 9.035 10.150 -VT2 CAV C CR16 0 297.760 8.960 11.230 -VT2 CAW C CR15 0 292.852 12.605 9.119 -VT2 CAX C CR16 0 289.771 9.906 12.170 -VT2 CAY C CH2 0 307.048 10.556 10.886 -VT2 CAZ C CH2 0 293.762 11.683 11.299 -VT2 NBA N NRD5 0 291.877 13.415 8.789 -VT2 NBB N NRD6 0 296.431 8.828 11.356 -VT2 NBC N NRD5 0 291.288 13.783 9.960 -VT2 NBD N NRD5 0 291.882 13.219 10.961 -VT2 OBE O O2 0 306.334 11.421 11.778 -VT2 CBF C CR6 0 289.306 9.150 11.128 -VT2 CBG C CR6 0 311.189 11.681 10.864 -VT2 CBH C CR6 0 302.165 11.171 11.819 -VT2 CBI C CR6 0 298.514 9.875 11.966 -VT2 CBJ C CR6 0 291.122 10.214 12.162 -VT2 CBK C CR6 0 308.499 10.946 10.880 -VT2 CBL C CR6 0 304.967 11.337 11.793 -VT2 CBM C CR6 0 295.775 9.607 12.235 -VT2 CBN C CR6 0 292.024 9.803 11.181 -VT2 NBO N NR5 0 292.876 12.466 10.446 -VT2 CBP C CT 0 294.281 9.400 12.318 -VT2 CBQ C CT 0 293.526 10.156 11.190 -VT2 HOAB H H 0 294.273 8.962 9.863 -VT2 HAH H H 0 300.229 11.911 11.870 -VT2 HAI H H 0 300.431 9.169 11.635 -VT2 HAJ H H 0 289.763 8.188 9.417 -VT2 HAK H H 0 311.470 9.784 11.543 -VT2 HAL H H 0 310.459 13.454 10.187 -VT2 HAM H H 0 302.533 9.602 13.059 -VT2 HAN H H 0 302.322 12.772 10.576 -VT2 HAO H H 0 298.281 11.313 13.394 -VT2 HAP H H 0 309.231 9.182 11.553 -VT2 HAQ H H 0 308.224 12.833 10.204 -VT2 HAR H H 0 304.845 9.736 13.039 -VT2 HAS H H 0 304.633 12.911 10.552 -VT2 HAT H H 0 295.979 11.091 13.619 -VT2 HAU H H 0 292.019 8.728 9.455 -VT2 HAV H H 0 298.203 8.410 10.616 -VT2 HAW H H 0 293.440 12.187 8.519 -VT2 HAX H H 0 289.203 10.205 12.857 -VT2 HAY H H 0 306.680 10.636 9.983 -VT2 HAYA H H 0 306.950 9.628 11.178 -VT2 HAZ H H 0 293.640 11.972 12.223 -VT2 HAZA H H 0 294.683 11.881 11.038 +VT2 NAA NAA N NSP 0 313.582 12.910 10.173 +VT2 OAB OAB O OH1 0 294.139 9.529 10.113 +VT2 FAC FAC F F 0 287.903 8.779 11.184 +VT2 FAD FAD F F 0 291.353 11.389 12.895 +VT2 FAE FAE F F 0 293.815 8.543 12.744 +VT2 FAF FAF F F 0 293.615 10.546 13.517 +VT2 CAG CAG C CSP 0 312.543 12.488 10.395 +VT2 CAH CAH C C1 0 300.762 11.065 12.193 +VT2 CAI CAI C C1 0 299.858 10.080 12.003 +VT2 CAJ CAJ C CR16 0 290.060 8.487 10.318 +VT2 CAK CAK C CR16 0 310.560 11.230 9.707 +VT2 CAL CAL C CR16 0 310.652 12.164 11.915 +VT2 CAM CAM C CR16 0 302.994 9.914 11.805 +VT2 CAN CAN C CR16 0 302.926 12.268 12.143 +VT2 CAO CAO C CR16 0 297.690 11.152 12.818 +VT2 CAP CAP C CR16 0 309.306 10.722 9.983 +VT2 CAQ CAQ C CR16 0 309.396 11.648 12.177 +VT2 CAR CAR C CR16 0 304.368 9.964 11.680 +VT2 CAS CAS C CR16 0 304.300 12.334 12.012 +VT2 CAT CAT C CR16 0 296.321 11.088 12.940 +VT2 CAU CAU C CR16 0 291.404 8.836 10.311 +VT2 CAV CAV C CR16 0 297.635 9.075 11.698 +VT2 CAW CAW C CR15 0 292.889 11.777 8.297 +VT2 CAX CAX C CR16 0 289.627 10.090 12.046 +VT2 CAY CAY C CH2 0 307.346 10.366 11.516 +VT2 CAZ CAZ C CH2 0 293.610 11.677 10.733 +VT2 NBA NBA N N20 0 291.943 12.401 7.640 +VT2 NBB NBB N N20 0 296.303 9.005 11.800 +VT2 NBC NBC N N20 0 291.269 13.114 8.546 +VT2 NBD NBD N N20 0 291.767 12.947 9.730 +VT2 OBE OBE O O 0 306.389 11.436 11.675 +VT2 CBF CBF C CR6 0 289.216 9.123 11.183 +VT2 CBG CBG C CR6 0 311.236 11.954 10.676 +VT2 CBH CBH C CR6 0 302.232 11.059 12.055 +VT2 CBI CBI C CR6 0 298.397 10.124 12.203 +VT2 CBJ CBJ C CR6 0 290.966 10.418 12.019 +VT2 CBK CBK C CR6 0 308.708 10.926 11.216 +VT2 CBL CBL C CR6 0 305.036 11.184 11.773 +VT2 CBM CBM C CR6 0 295.641 9.997 12.416 +VT2 CBN CBN C CR6 0 291.924 9.815 11.164 +VT2 NBO NBO N NH0 0 292.801 12.089 9.589 +VT2 CBP CBP C CT 0 294.136 9.839 12.478 +VT2 CBQ CBQ C CT 0 293.424 10.196 11.143 +VT2 HOAB HOAB H H 0 294.236 8.700 10.244 +VT2 HAH HAH H H 0 300.394 11.894 12.453 +VT2 HAI HAI H H 0 300.212 9.257 11.702 +VT2 HAJ HAJ H H 0 289.735 7.823 9.737 +VT2 HAK HAK H H 0 310.952 11.084 8.861 +VT2 HAL HAL H H 0 311.106 12.656 12.579 +VT2 HAM HAM H H 0 302.564 9.079 11.738 +VT2 HAN HAN H H 0 302.445 13.062 12.302 +VT2 HAO HAO H H 0 298.153 11.891 13.181 +VT2 HAP HAP H H 0 308.849 10.229 9.320 +VT2 HAQ HAQ H H 0 309.001 11.793 13.022 +VT2 HAR HAR H H 0 304.844 9.170 11.518 +VT2 HAS HAS H H 0 304.738 13.163 12.082 +VT2 HAT HAT H H 0 295.856 11.777 13.359 +VT2 HAU HAU H H 0 291.983 8.394 9.714 +VT2 HAV HAV H H 0 298.079 8.373 11.268 +VT2 HAW HAW H H 0 293.524 11.197 7.926 +VT2 HAX HAX H H 0 289.024 10.519 12.637 +VT2 HAY HAY H H 0 307.062 9.774 10.788 +VT2 HAYA HAYA H H 0 307.383 9.837 12.341 +VT2 HAZ HAZ H H 0 293.383 12.257 11.508 +VT2 HAZA HAZA H H 0 294.567 11.840 10.515 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VT2 NAA N(CC[6a]) +VT2 OAB O(CC[6a]CC)(H) +VT2 FAC F(C[6a]C[6a]2) +VT2 FAD F(C[6a]C[6a]2) +VT2 FAE F(CC[6a]CF) +VT2 FAF F(CC[6a]CF) +VT2 CAG C(C[6a]C[6a]2)(N) +VT2 CAH C(C[6a]C[6a]2)(CC[6a]H)(H) +VT2 CAI C(C[6a]C[6a]2)(CC[6a]H)(H) +VT2 CAJ C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +VT2 CAK C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +VT2 CAL C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +VT2 CAM C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +VT2 CAN C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +VT2 CAO C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>} +VT2 CAP C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +VT2 CAQ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +VT2 CAR C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +VT2 CAS C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +VT2 CAT C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){2|C<3>} +VT2 CAU C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|F<1>} +VT2 CAV C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +VT2 CAW C[5a](N[5a]N[5a]C)(N[5a]N[5a])(H) +VT2 CAX C[6a](C[6a]C[6a]F)2(H){1|C<3>,1|C<4>,1|H<1>} +VT2 CAY C(C[6a]C[6a]2)(OC[6a])(H)2 +VT2 CAZ C(N[5a]C[5a]N[5a])(CC[6a]CO)(H)2 +VT2 NBA N[5a](C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>} +VT2 NBB N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|H<1>,2|C<3>} +VT2 NBC N[5a](N[5a]C[5a])(N[5a]N[5a]){1|C<4>,1|H<1>} +VT2 NBD N[5a](N[5a]C[5a]C)(N[5a]N[5a]){1|H<1>} +VT2 OBE O(C[6a]C[6a]2)(CC[6a]HH) +VT2 CBF C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|F<1>,1|H<1>} +VT2 CBG C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +VT2 CBH C[6a](C[6a]C[6a]H)2(CCH){1|C<3>,2|H<1>} +VT2 CBI C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCH){1|C<3>,1|H<1>} +VT2 CBJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|C<3>,1|F<1>,1|H<1>} +VT2 CBK C[6a](C[6a]C[6a]H)2(CHHO){1|C<3>,2|H<1>} +VT2 CBL C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +VT2 CBM C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCFF){1|C<3>,2|H<1>} +VT2 CBN C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CCCO){1|C<3>,2|H<1>} +VT2 NBO N[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH) +VT2 CBP C(C[6a]C[6a]N[6a])(CC[6a]CO)(F)2 +VT2 CBQ C(C[6a]C[6a]2)(CC[6a]FF)(CN[5a]HH)(OH) +VT2 HOAB H(OC) +VT2 HAH H(CC[6a]C) +VT2 HAI H(CC[6a]C) +VT2 HAJ H(C[6a]C[6a]2) +VT2 HAK H(C[6a]C[6a]2) +VT2 HAL H(C[6a]C[6a]2) +VT2 HAM H(C[6a]C[6a]2) +VT2 HAN H(C[6a]C[6a]2) +VT2 HAO H(C[6a]C[6a]2) +VT2 HAP H(C[6a]C[6a]2) +VT2 HAQ H(C[6a]C[6a]2) +VT2 HAR H(C[6a]C[6a]2) +VT2 HAS H(C[6a]C[6a]2) +VT2 HAT H(C[6a]C[6a]2) +VT2 HAU H(C[6a]C[6a]2) +VT2 HAV H(C[6a]C[6a]N[6a]) +VT2 HAW H(C[5a]N[5a]2) +VT2 HAX H(C[6a]C[6a]2) +VT2 HAY H(CC[6a]HO) +VT2 HAYA H(CC[6a]HO) +VT2 HAZ H(CN[5a]CH) +VT2 HAZA H(CN[5a]CH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VT2 NAA CAG TRIPLE n 1.149 0.0200 1.149 0.0200 -VT2 OAB CBQ SINGLE n 1.424 0.0121 1.424 0.0121 -VT2 FAC CBF SINGLE n 1.357 0.0100 1.357 0.0100 -VT2 FAD CBJ SINGLE n 1.354 0.0100 1.354 0.0100 -VT2 FAE CBP SINGLE n 1.357 0.0129 1.357 0.0129 -VT2 FAF CBP SINGLE n 1.357 0.0129 1.357 0.0129 -VT2 CAG CBG SINGLE n 1.441 0.0112 1.441 0.0112 -VT2 CAH CAI DOUBLE n 1.326 0.0177 1.326 0.0177 -VT2 CAH CBH SINGLE n 1.468 0.0100 1.468 0.0100 -VT2 CAI CBI SINGLE n 1.468 0.0112 1.468 0.0112 -VT2 CAJ CAU DOUBLE y 1.386 0.0101 1.386 0.0101 -VT2 CAJ CBF SINGLE y 1.365 0.0159 1.365 0.0159 -VT2 CAK CAP DOUBLE y 1.383 0.0100 1.383 0.0100 -VT2 CAK CBG SINGLE y 1.386 0.0100 1.386 0.0100 -VT2 CAL CAQ SINGLE y 1.383 0.0100 1.383 0.0100 -VT2 CAL CBG DOUBLE y 1.386 0.0100 1.386 0.0100 -VT2 CAM CAR DOUBLE y 1.381 0.0100 1.381 0.0100 -VT2 CAM CBH SINGLE y 1.396 0.0100 1.396 0.0100 -VT2 CAN CAS SINGLE y 1.381 0.0100 1.381 0.0100 -VT2 CAN CBH DOUBLE y 1.396 0.0100 1.396 0.0100 -VT2 CAO CAT DOUBLE y 1.378 0.0107 1.378 0.0107 -VT2 CAO CBI SINGLE y 1.391 0.0100 1.391 0.0100 -VT2 CAP CBK SINGLE y 1.381 0.0100 1.381 0.0100 -VT2 CAQ CBK DOUBLE y 1.381 0.0100 1.381 0.0100 -VT2 CAR CBL SINGLE y 1.386 0.0109 1.386 0.0109 -VT2 CAS CBL DOUBLE y 1.386 0.0109 1.386 0.0109 -VT2 CAT CBM SINGLE y 1.383 0.0115 1.383 0.0115 -VT2 CAU CBN SINGLE y 1.390 0.0100 1.390 0.0100 -VT2 CAV NBB SINGLE y 1.337 0.0100 1.337 0.0100 -VT2 CAV CBI DOUBLE y 1.392 0.0100 1.392 0.0100 -VT2 CAW NBA DOUBLE y 1.310 0.0115 1.310 0.0115 -VT2 CAW NBO SINGLE y 1.334 0.0100 1.334 0.0100 -VT2 CAX CBF DOUBLE y 1.368 0.0158 1.368 0.0158 -VT2 CAX CBJ SINGLE y 1.380 0.0148 1.380 0.0148 -VT2 CAY OBE SINGLE n 1.432 0.0146 1.432 0.0146 -VT2 CAY CBK SINGLE n 1.502 0.0100 1.502 0.0100 -VT2 CAZ NBO SINGLE n 1.456 0.0100 1.456 0.0100 -VT2 CAZ CBQ SINGLE n 1.541 0.0100 1.541 0.0100 -VT2 NBA NBC SINGLE y 1.361 0.0121 1.361 0.0121 -VT2 NBB CBM DOUBLE y 1.339 0.0111 1.339 0.0111 -VT2 NBC NBD DOUBLE y 1.294 0.0100 1.294 0.0100 -VT2 NBD NBO SINGLE y 1.349 0.0100 1.349 0.0100 -VT2 OBE CBL SINGLE n 1.370 0.0100 1.370 0.0100 -VT2 CBJ CBN DOUBLE y 1.383 0.0103 1.383 0.0103 -VT2 CBM CBP SINGLE n 1.505 0.0100 1.505 0.0100 -VT2 CBN CBQ SINGLE n 1.529 0.0100 1.529 0.0100 -VT2 CBP CBQ SINGLE n 1.543 0.0100 1.543 0.0100 -VT2 OAB HOAB SINGLE n 0.970 0.0120 0.848 0.0200 -VT2 CAH HAH SINGLE n 1.082 0.0130 0.948 0.0200 -VT2 CAI HAI SINGLE n 1.082 0.0130 0.948 0.0200 -VT2 CAJ HAJ SINGLE n 1.082 0.0130 0.940 0.0141 -VT2 CAK HAK SINGLE n 1.082 0.0130 0.941 0.0168 -VT2 CAL HAL SINGLE n 1.082 0.0130 0.941 0.0168 -VT2 CAM HAM SINGLE n 1.082 0.0130 0.941 0.0168 -VT2 CAN HAN SINGLE n 1.082 0.0130 0.941 0.0168 -VT2 CAO HAO SINGLE n 1.082 0.0130 0.949 0.0198 -VT2 CAP HAP SINGLE n 1.082 0.0130 0.943 0.0173 -VT2 CAQ HAQ SINGLE n 1.082 0.0130 0.943 0.0173 -VT2 CAR HAR SINGLE n 1.082 0.0130 0.941 0.0179 -VT2 CAS HAS SINGLE n 1.082 0.0130 0.941 0.0179 -VT2 CAT HAT SINGLE n 1.082 0.0130 0.944 0.0192 -VT2 CAU HAU SINGLE n 1.082 0.0130 0.943 0.0173 -VT2 CAV HAV SINGLE n 1.082 0.0130 0.935 0.0100 -VT2 CAW HAW SINGLE n 1.082 0.0130 0.938 0.0134 -VT2 CAX HAX SINGLE n 1.082 0.0130 0.940 0.0146 -VT2 CAY HAY SINGLE n 1.089 0.0100 0.978 0.0133 -VT2 CAY HAYA SINGLE n 1.089 0.0100 0.978 0.0133 -VT2 CAZ HAZ SINGLE n 1.089 0.0100 0.977 0.0200 -VT2 CAZ HAZA SINGLE n 1.089 0.0100 0.977 0.0200 +VT2 NAA CAG TRIPLE n 1.143 0.0104 1.143 0.0104 +VT2 OAB CBQ SINGLE n 1.416 0.0100 1.416 0.0100 +VT2 FAC CBF SINGLE n 1.357 0.0100 1.357 0.0100 +VT2 FAD CBJ SINGLE n 1.363 0.0100 1.363 0.0100 +VT2 FAE CBP SINGLE n 1.362 0.0200 1.362 0.0200 +VT2 FAF CBP SINGLE n 1.362 0.0200 1.362 0.0200 +VT2 CAG CBG SINGLE n 1.440 0.0107 1.440 0.0107 +VT2 CAH CAI DOUBLE n 1.325 0.0200 1.325 0.0200 +VT2 CAH CBH SINGLE n 1.468 0.0124 1.468 0.0124 +VT2 CAI CBI SINGLE n 1.466 0.0123 1.466 0.0123 +VT2 CAJ CAU DOUBLE y 1.387 0.0108 1.387 0.0108 +VT2 CAJ CBF SINGLE y 1.369 0.0145 1.369 0.0145 +VT2 CAK CAP DOUBLE y 1.382 0.0100 1.382 0.0100 +VT2 CAK CBG SINGLE y 1.386 0.0113 1.386 0.0113 +VT2 CAL CAQ SINGLE y 1.382 0.0100 1.382 0.0100 +VT2 CAL CBG DOUBLE y 1.386 0.0113 1.386 0.0113 +VT2 CAM CAR DOUBLE y 1.381 0.0100 1.381 0.0100 +VT2 CAM CBH SINGLE y 1.396 0.0107 1.396 0.0107 +VT2 CAN CAS SINGLE y 1.381 0.0100 1.381 0.0100 +VT2 CAN CBH DOUBLE y 1.396 0.0107 1.396 0.0107 +VT2 CAO CAT DOUBLE y 1.378 0.0100 1.378 0.0100 +VT2 CAO CBI SINGLE y 1.388 0.0117 1.388 0.0117 +VT2 CAP CBK SINGLE y 1.384 0.0100 1.384 0.0100 +VT2 CAQ CBK DOUBLE y 1.384 0.0100 1.384 0.0100 +VT2 CAR CBL SINGLE y 1.385 0.0121 1.385 0.0121 +VT2 CAS CBL DOUBLE y 1.385 0.0121 1.385 0.0121 +VT2 CAT CBM SINGLE y 1.387 0.0100 1.387 0.0100 +VT2 CAU CBN SINGLE y 1.392 0.0100 1.392 0.0100 +VT2 CAV NBB SINGLE y 1.337 0.0100 1.337 0.0100 +VT2 CAV CBI DOUBLE y 1.389 0.0100 1.389 0.0100 +VT2 CAW NBA DOUBLE y 1.309 0.0106 1.309 0.0106 +VT2 CAW NBO SINGLE y 1.333 0.0100 1.333 0.0100 +VT2 CAX CBF DOUBLE y 1.369 0.0181 1.369 0.0181 +VT2 CAX CBJ SINGLE y 1.381 0.0134 1.381 0.0134 +VT2 CAY OBE SINGLE n 1.434 0.0150 1.434 0.0150 +VT2 CAY CBK SINGLE n 1.501 0.0100 1.501 0.0100 +VT2 CAZ NBO SINGLE n 1.459 0.0100 1.459 0.0100 +VT2 CAZ CBQ SINGLE n 1.541 0.0100 1.541 0.0100 +VT2 NBA NBC SINGLE y 1.330 0.0200 1.330 0.0200 +VT2 NBB CBM DOUBLE y 1.341 0.0100 1.341 0.0100 +VT2 NBC NBD DOUBLE y 1.295 0.0100 1.295 0.0100 +VT2 NBD NBO SINGLE y 1.352 0.0100 1.352 0.0100 +VT2 OBE CBL SINGLE n 1.371 0.0100 1.371 0.0100 +VT2 CBJ CBN DOUBLE y 1.398 0.0167 1.398 0.0167 +VT2 CBM CBP SINGLE n 1.507 0.0102 1.507 0.0102 +VT2 CBN CBQ SINGLE n 1.531 0.0100 1.531 0.0100 +VT2 CBP CBQ SINGLE n 1.543 0.0100 1.543 0.0100 +VT2 OAB HOAB SINGLE n 0.972 0.0180 0.840 0.0200 +VT2 CAH HAH SINGLE n 1.085 0.0150 0.945 0.0200 +VT2 CAI HAI SINGLE n 1.085 0.0150 0.945 0.0200 +VT2 CAJ HAJ SINGLE n 1.085 0.0150 0.941 0.0150 +VT2 CAK HAK SINGLE n 1.085 0.0150 0.943 0.0163 +VT2 CAL HAL SINGLE n 1.085 0.0150 0.943 0.0163 +VT2 CAM HAM SINGLE n 1.085 0.0150 0.942 0.0169 +VT2 CAN HAN SINGLE n 1.085 0.0150 0.942 0.0169 +VT2 CAO HAO SINGLE n 1.085 0.0150 0.945 0.0190 +VT2 CAP HAP SINGLE n 1.085 0.0150 0.944 0.0143 +VT2 CAQ HAQ SINGLE n 1.085 0.0150 0.944 0.0143 +VT2 CAR HAR SINGLE n 1.085 0.0150 0.941 0.0175 +VT2 CAS HAS SINGLE n 1.085 0.0150 0.941 0.0175 +VT2 CAT HAT SINGLE n 1.085 0.0150 0.931 0.0200 +VT2 CAU HAU SINGLE n 1.085 0.0150 0.944 0.0143 +VT2 CAV HAV SINGLE n 1.085 0.0150 0.935 0.0108 +VT2 CAW HAW SINGLE n 1.085 0.0150 0.936 0.0168 +VT2 CAX HAX SINGLE n 1.085 0.0150 0.947 0.0200 +VT2 CAY HAY SINGLE n 1.092 0.0100 0.980 0.0134 +VT2 CAY HAYA SINGLE n 1.092 0.0100 0.980 0.0134 +VT2 CAZ HAZ SINGLE n 1.092 0.0100 0.994 0.0200 +VT2 CAZ HAZA SINGLE n 1.092 0.0100 0.994 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -172,118 +243,119 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VT2 CBQ OAB HOAB 109.306 3.00 -VT2 NAA CAG CBG 177.968 1.50 -VT2 CAI CAH CBH 126.568 1.76 -VT2 CAI CAH HAH 116.867 1.50 -VT2 CBH CAH HAH 116.565 1.50 -VT2 CAH CAI CBI 126.938 2.22 -VT2 CAH CAI HAI 116.850 1.50 -VT2 CBI CAI HAI 116.211 1.50 -VT2 CAU CAJ CBF 118.382 1.50 -VT2 CAU CAJ HAJ 120.879 1.50 -VT2 CBF CAJ HAJ 120.739 1.50 -VT2 CAP CAK CBG 119.790 1.50 -VT2 CAP CAK HAK 119.842 1.50 -VT2 CBG CAK HAK 120.368 1.50 -VT2 CAQ CAL CBG 119.790 1.50 -VT2 CAQ CAL HAL 119.842 1.50 -VT2 CBG CAL HAL 120.368 1.50 -VT2 CAR CAM CBH 121.516 1.50 -VT2 CAR CAM HAM 119.207 1.50 -VT2 CBH CAM HAM 119.277 1.50 -VT2 CAS CAN CBH 121.516 1.50 -VT2 CAS CAN HAN 119.207 1.50 -VT2 CBH CAN HAN 119.277 1.50 -VT2 CAT CAO CBI 120.726 1.50 -VT2 CAT CAO HAO 119.534 1.50 -VT2 CBI CAO HAO 119.740 1.50 -VT2 CAK CAP CBK 120.823 1.50 -VT2 CAK CAP HAP 119.576 1.50 -VT2 CBK CAP HAP 119.599 1.50 -VT2 CAL CAQ CBK 120.823 1.50 -VT2 CAL CAQ HAQ 119.576 1.50 -VT2 CBK CAQ HAQ 119.599 1.50 -VT2 CAM CAR CBL 119.729 1.50 -VT2 CAM CAR HAR 120.154 1.50 -VT2 CBL CAR HAR 120.117 1.50 -VT2 CAN CAS CBL 119.729 1.50 -VT2 CAN CAS HAS 120.154 1.50 -VT2 CBL CAS HAS 120.117 1.50 -VT2 CAO CAT CBM 119.461 1.50 -VT2 CAO CAT HAT 120.183 1.50 -VT2 CBM CAT HAT 120.356 1.50 -VT2 CAJ CAU CBN 121.072 1.50 -VT2 CAJ CAU HAU 119.890 1.50 -VT2 CBN CAU HAU 119.039 1.50 -VT2 NBB CAV CBI 123.056 1.50 -VT2 NBB CAV HAV 118.358 1.50 -VT2 CBI CAV HAV 118.586 1.50 -VT2 NBA CAW NBO 109.090 1.50 -VT2 NBA CAW HAW 125.524 1.50 -VT2 NBO CAW HAW 125.386 1.50 -VT2 CBF CAX CBJ 116.775 1.50 -VT2 CBF CAX HAX 121.755 1.50 -VT2 CBJ CAX HAX 121.470 1.50 -VT2 OBE CAY CBK 109.292 2.21 -VT2 OBE CAY HAY 109.697 1.50 -VT2 OBE CAY HAYA 109.697 1.50 -VT2 CBK CAY HAY 109.862 1.50 -VT2 CBK CAY HAYA 109.862 1.50 -VT2 HAY CAY HAYA 108.398 1.50 -VT2 NBO CAZ CBQ 112.870 1.50 -VT2 NBO CAZ HAZ 108.839 1.50 -VT2 NBO CAZ HAZA 108.839 1.50 -VT2 CBQ CAZ HAZ 109.137 1.72 -VT2 CBQ CAZ HAZA 109.137 1.72 -VT2 HAZ CAZ HAZA 109.378 2.24 -VT2 CAW NBA NBC 105.713 1.50 -VT2 CAV NBB CBM 118.329 1.50 -VT2 NBA NBC NBD 110.397 1.50 -VT2 NBC NBD NBO 106.677 1.50 -VT2 CAY OBE CBL 117.611 1.50 -VT2 FAC CBF CAJ 118.639 1.50 -VT2 FAC CBF CAX 118.108 1.50 -VT2 CAJ CBF CAX 123.254 1.50 -VT2 CAG CBG CAK 119.970 1.50 -VT2 CAG CBG CAL 119.970 1.50 -VT2 CAK CBG CAL 120.060 1.50 -VT2 CAH CBH CAM 121.176 2.07 -VT2 CAH CBH CAN 121.176 2.07 -VT2 CAM CBH CAN 117.647 1.50 -VT2 CAI CBI CAO 121.931 2.30 -VT2 CAI CBI CAV 121.405 1.91 -VT2 CAO CBI CAV 116.663 1.50 -VT2 FAD CBJ CAX 116.845 1.50 -VT2 FAD CBJ CBN 118.576 1.50 -VT2 CAX CBJ CBN 124.579 1.50 -VT2 CAP CBK CAQ 118.718 1.50 -VT2 CAP CBK CAY 120.641 1.50 -VT2 CAQ CBK CAY 120.641 1.50 -VT2 CAR CBL CAS 119.862 1.50 -VT2 CAR CBL OBE 120.069 3.00 -VT2 CAS CBL OBE 120.069 3.00 -VT2 CAT CBM NBB 121.765 1.50 -VT2 CAT CBM CBP 121.965 1.75 -VT2 NBB CBM CBP 116.270 1.50 -VT2 CAU CBN CBJ 115.939 1.50 -VT2 CAU CBN CBQ 120.780 1.60 -VT2 CBJ CBN CBQ 123.281 1.50 -VT2 CAW NBO CAZ 130.460 1.50 -VT2 CAW NBO NBD 108.124 1.50 -VT2 CAZ NBO NBD 121.417 1.65 -VT2 FAE CBP FAF 106.413 1.50 -VT2 FAE CBP CBM 112.626 1.50 -VT2 FAE CBP CBQ 110.248 2.29 -VT2 FAF CBP CBM 112.626 1.50 -VT2 FAF CBP CBQ 110.248 2.29 -VT2 CBM CBP CBQ 111.525 1.84 -VT2 OAB CBQ CAZ 107.300 1.87 -VT2 OAB CBQ CBN 109.518 2.08 -VT2 OAB CBQ CBP 107.879 2.25 -VT2 CAZ CBQ CBN 110.693 3.00 -VT2 CAZ CBQ CBP 109.301 1.63 -VT2 CBN CBQ CBP 110.509 2.85 +VT2 CBQ OAB HOAB 109.460 3.00 +VT2 NAA CAG CBG 180.000 3.00 +VT2 CAI CAH CBH 126.537 3.00 +VT2 CAI CAH HAH 116.853 3.00 +VT2 CBH CAH HAH 116.610 2.44 +VT2 CAH CAI CBI 126.761 1.50 +VT2 CAH CAI HAI 116.761 3.00 +VT2 CBI CAI HAI 116.493 1.50 +VT2 CAU CAJ CBF 118.399 1.50 +VT2 CAU CAJ HAJ 120.862 1.50 +VT2 CBF CAJ HAJ 120.739 1.50 +VT2 CAP CAK CBG 119.746 1.50 +VT2 CAP CAK HAK 119.889 1.50 +VT2 CBG CAK HAK 120.366 1.50 +VT2 CAQ CAL CBG 119.746 1.50 +VT2 CAQ CAL HAL 119.889 1.50 +VT2 CBG CAL HAL 120.366 1.50 +VT2 CAR CAM CBH 121.518 1.50 +VT2 CAR CAM HAM 119.207 1.50 +VT2 CBH CAM HAM 119.274 1.50 +VT2 CAS CAN CBH 121.518 1.50 +VT2 CAS CAN HAN 119.207 1.50 +VT2 CBH CAN HAN 119.274 1.50 +VT2 CAT CAO CBI 120.718 1.50 +VT2 CAT CAO HAO 119.655 1.50 +VT2 CBI CAO HAO 119.627 1.50 +VT2 CAK CAP CBK 120.849 1.50 +VT2 CAK CAP HAP 119.569 1.50 +VT2 CBK CAP HAP 119.583 1.50 +VT2 CAL CAQ CBK 120.849 1.50 +VT2 CAL CAQ HAQ 119.569 1.50 +VT2 CBK CAQ HAQ 119.583 1.50 +VT2 CAM CAR CBL 119.726 1.50 +VT2 CAM CAR HAR 120.161 1.50 +VT2 CBL CAR HAR 120.113 1.50 +VT2 CAN CAS CBL 119.726 1.50 +VT2 CAN CAS HAS 120.161 1.50 +VT2 CBL CAS HAS 120.113 1.50 +VT2 CAO CAT CBM 119.505 1.50 +VT2 CAO CAT HAT 120.238 1.50 +VT2 CBM CAT HAT 120.257 1.50 +VT2 CAJ CAU CBN 121.035 1.50 +VT2 CAJ CAU HAU 119.877 1.50 +VT2 CBN CAU HAU 119.088 1.50 +VT2 NBB CAV CBI 123.086 1.50 +VT2 NBB CAV HAV 118.427 1.50 +VT2 CBI CAV HAV 118.487 1.50 +VT2 NBA CAW NBO 109.127 1.50 +VT2 NBA CAW HAW 125.882 1.50 +VT2 NBO CAW HAW 124.991 1.50 +VT2 CBF CAX CBJ 116.768 1.50 +VT2 CBF CAX HAX 121.731 1.50 +VT2 CBJ CAX HAX 121.501 1.50 +VT2 OBE CAY CBK 109.078 3.00 +VT2 OBE CAY HAY 109.776 1.50 +VT2 OBE CAY HAYA 109.776 1.50 +VT2 CBK CAY HAY 109.908 1.50 +VT2 CBK CAY HAYA 109.908 1.50 +VT2 HAY CAY HAYA 108.452 1.50 +VT2 NBO CAZ CBQ 112.644 1.60 +VT2 NBO CAZ HAZ 108.899 1.50 +VT2 NBO CAZ HAZA 108.899 1.50 +VT2 CBQ CAZ HAZ 109.246 3.00 +VT2 CBQ CAZ HAZA 109.246 3.00 +VT2 HAZ CAZ HAZA 109.063 3.00 +VT2 CAW NBA NBC 105.682 1.50 +VT2 CAV NBB CBM 118.326 1.50 +VT2 NBA NBC NBD 110.511 1.50 +VT2 NBC NBD NBO 106.508 1.50 +VT2 CAY OBE CBL 117.438 1.50 +VT2 FAC CBF CAJ 118.661 1.50 +VT2 FAC CBF CAX 118.093 1.50 +VT2 CAJ CBF CAX 123.246 1.50 +VT2 CAG CBG CAK 119.965 1.50 +VT2 CAG CBG CAL 119.965 1.50 +VT2 CAK CBG CAL 120.070 1.50 +VT2 CAH CBH CAM 121.177 3.00 +VT2 CAH CBH CAN 121.177 3.00 +VT2 CAM CBH CAN 117.645 1.50 +VT2 CAI CBI CAO 123.697 2.13 +VT2 CAI CBI CAV 119.643 2.42 +VT2 CAO CBI CAV 116.660 1.50 +VT2 FAD CBJ CAX 116.937 1.50 +VT2 FAD CBJ CBN 118.640 1.50 +VT2 CAX CBJ CBN 124.423 1.50 +VT2 CAP CBK CAQ 118.742 1.50 +VT2 CAP CBK CAY 120.629 1.89 +VT2 CAQ CBK CAY 120.629 1.89 +VT2 CAR CBL CAS 119.866 1.50 +VT2 CAR CBL OBE 120.067 3.00 +VT2 CAS CBL OBE 120.067 3.00 +VT2 CAT CBM NBB 121.704 1.50 +VT2 CAT CBM CBP 121.902 3.00 +VT2 NBB CBM CBP 116.394 2.25 +VT2 CAU CBN CBJ 116.129 1.50 +VT2 CAU CBN CBQ 120.933 2.71 +VT2 CBJ CBN CBQ 122.938 1.50 +VT2 CAW NBO CAZ 130.604 1.50 +VT2 CAW NBO NBD 108.173 1.50 +VT2 CAZ NBO NBD 121.222 1.59 +VT2 FAE CBP FAF 106.343 1.52 +VT2 FAE CBP CBM 112.790 1.93 +VT2 FAE CBP CBQ 110.092 3.00 +VT2 FAF CBP CBM 112.790 1.93 +VT2 FAF CBP CBQ 110.092 3.00 +VT2 CBM CBP CBQ 111.565 3.00 +VT2 OAB CBQ CAZ 107.853 3.00 +VT2 OAB CBQ CBN 109.340 3.00 +VT2 OAB CBQ CBP 108.276 3.00 +VT2 CAZ CBQ CBN 109.961 3.00 +VT2 CAZ CBQ CBP 110.179 2.05 +VT2 CBN CBQ CBP 110.109 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -294,48 +366,48 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VT2 const_21 CBG CAK CAP CBK 0.000 10.0 2 -VT2 const_88 CAP CAK CBG CAG 180.000 10.0 2 -VT2 const_33 CBG CAL CAQ CBK 0.000 10.0 2 -VT2 const_38 CAQ CAL CBG CAG 180.000 10.0 2 -VT2 const_41 CBH CAM CAR CBL 0.000 10.0 2 -VT2 const_92 CAR CAM CBH CAH 180.000 10.0 2 -VT2 const_53 CBH CAN CAS CBL 0.000 10.0 2 -VT2 const_58 CAS CAN CBH CAH 180.000 10.0 2 -VT2 const_61 CBI CAO CAT CBM 0.000 10.0 2 -VT2 const_96 CAT CAO CBI CAI 180.000 10.0 2 -VT2 const_26 CAK CAP CBK CAY 180.000 10.0 2 -VT2 const_30 CAL CAQ CBK CAY 180.000 10.0 2 -VT2 const_46 CAM CAR CBL OBE 180.000 10.0 2 -VT2 const_50 CAN CAS CBL OBE 180.000 10.0 2 -VT2 const_66 CAO CAT CBM CBP 180.000 10.0 2 -VT2 sp3_sp3_1 CAZ CBQ OAB HOAB 180.000 10.0 3 -VT2 const_sp2_sp2_6 CAJ CAU CBN CBQ 180.000 5.0 2 -VT2 const_71 CBI CAV NBB CBM 0.000 10.0 2 -VT2 const_74 NBB CAV CBI CAI 180.000 10.0 2 -VT2 const_77 NBO CAW NBA NBC 0.000 10.0 2 -VT2 const_100 NBA CAW NBO CAZ 180.000 10.0 2 -VT2 const_18 CBJ CAX CBF FAC 180.000 10.0 2 -VT2 const_14 CBF CAX CBJ FAD 180.000 10.0 2 -VT2 sp3_sp3_4 CBK CAY OBE CBL 180.000 10.0 3 -VT2 sp2_sp3_2 CAP CBK CAY OBE -90.000 10.0 6 -VT2 sp2_sp3_8 CAW NBO CAZ CBQ -90.000 10.0 6 -VT2 sp3_sp3_7 NBO CAZ CBQ OAB 180.000 10.0 3 -VT2 const_79 CAW NBA NBC NBD 0.000 10.0 2 -VT2 const_70 CBP CBM NBB CAV 180.000 10.0 2 -VT2 const_80 NBA NBC NBD NBO 0.000 10.0 2 -VT2 const_82 NBC NBD NBO CAZ 180.000 10.0 2 -VT2 sp2_sp2_13 CAR CBL OBE CAY 180.000 5.0 2 -VT2 const_12 FAD CBJ CBN CBQ 0.000 10.0 2 -VT2 sp2_sp3_13 CAT CBM CBP FAE 150.000 10.0 6 -VT2 sp2_sp3_19 CAU CBN CBQ OAB 150.000 10.0 6 -VT2 sp3_sp3_19 FAE CBP CBQ OAB 60.000 10.0 3 -VT2 other_tor_1 NAA CAG CBG CAK 90.000 10.0 1 -VT2 sp2_sp2_5 CAI CAH CBH CAM 180.000 5.0 2 -VT2 sp2_sp2_1 CBH CAH CAI CBI 180.000 5.0 2 -VT2 sp2_sp2_9 CAH CAI CBI CAO 180.000 5.0 2 -VT2 const_sp2_sp2_1 CBF CAJ CAU CBN 0.000 5.0 2 -VT2 const_84 CAU CAJ CBF FAC 180.000 10.0 2 +VT2 const_0 CBG CAK CAP CBK 0.000 0.0 1 +VT2 const_1 CAP CAK CBG CAG 180.000 0.0 1 +VT2 const_2 CBG CAL CAQ CBK 0.000 0.0 1 +VT2 const_3 CAQ CAL CBG CAG 180.000 0.0 1 +VT2 const_4 CBH CAM CAR CBL 0.000 0.0 1 +VT2 const_5 CAR CAM CBH CAH 180.000 0.0 1 +VT2 const_6 CBH CAN CAS CBL 0.000 0.0 1 +VT2 const_7 CAS CAN CBH CAH 180.000 0.0 1 +VT2 const_8 CBI CAO CAT CBM 0.000 0.0 1 +VT2 const_9 CAT CAO CBI CAI 180.000 0.0 1 +VT2 const_10 CAK CAP CBK CAY 180.000 0.0 1 +VT2 const_11 CAL CAQ CBK CAY 180.000 0.0 1 +VT2 const_12 CAM CAR CBL OBE 180.000 0.0 1 +VT2 const_13 CAN CAS CBL OBE 180.000 0.0 1 +VT2 const_14 CAO CAT CBM CBP 180.000 0.0 1 +VT2 sp3_sp3_1 CAZ CBQ OAB HOAB 180.000 10.0 3 +VT2 const_15 CAJ CAU CBN CBQ 180.000 0.0 1 +VT2 const_16 CBI CAV NBB CBM 0.000 0.0 1 +VT2 const_17 NBB CAV CBI CAI 180.000 0.0 1 +VT2 const_18 NBO CAW NBA NBC 0.000 0.0 1 +VT2 const_19 NBA CAW NBO CAZ 180.000 0.0 1 +VT2 const_20 CBJ CAX CBF FAC 180.000 0.0 1 +VT2 const_21 CBF CAX CBJ FAD 180.000 0.0 1 +VT2 sp2_sp3_1 CBK CAY OBE CBL 180.000 20.0 3 +VT2 sp2_sp3_2 CAP CBK CAY OBE -90.000 20.0 6 +VT2 sp2_sp3_3 CAW NBO CAZ CBQ -90.000 20.0 6 +VT2 sp3_sp3_2 NBO CAZ CBQ OAB 180.000 10.0 3 +VT2 const_22 CAW NBA NBC NBD 0.000 0.0 1 +VT2 const_23 CBP CBM NBB CAV 180.000 0.0 1 +VT2 const_24 NBA NBC NBD NBO 0.000 0.0 1 +VT2 const_25 NBC NBD NBO CAZ 180.000 0.0 1 +VT2 sp2_sp2_1 CAR CBL OBE CAY 180.000 5.0 2 +VT2 const_26 FAD CBJ CBN CBQ 0.000 0.0 1 +VT2 sp2_sp3_4 CAT CBM CBP FAE 150.000 20.0 6 +VT2 sp2_sp3_5 CAU CBN CBQ OAB 150.000 20.0 6 +VT2 sp3_sp3_3 FAE CBP CBQ OAB 60.000 10.0 3 +VT2 sp2_sp2_2 CAI CAH CBH CAM 180.000 5.0 2 +VT2 sp2_sp2_3 CBH CAH CAI CBI 180.000 5.0 2 +VT2 sp2_sp2_4 CAH CAI CBI CAO 180.000 5.0 2 +VT2 const_27 CBF CAJ CAU CBN 0.000 0.0 1 +VT2 const_28 CAU CAJ CBF FAC 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -344,93 +416,131 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -VT2 chir_1 CBP FAE FAF CBQ both -VT2 chir_2 CBQ OAB CBP CAZ negative +VT2 chir_1 CBQ OAB CBP CAZ negative +VT2 chir_2 CBP FAE FAF CBQ both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -VT2 plan-1 CAG 0.020 -VT2 plan-1 CAK 0.020 -VT2 plan-1 CAL 0.020 -VT2 plan-1 CAP 0.020 -VT2 plan-1 CAQ 0.020 -VT2 plan-1 CAY 0.020 -VT2 plan-1 CBG 0.020 -VT2 plan-1 CBK 0.020 -VT2 plan-1 HAK 0.020 -VT2 plan-1 HAL 0.020 -VT2 plan-1 HAP 0.020 -VT2 plan-1 HAQ 0.020 -VT2 plan-2 CAH 0.020 -VT2 plan-2 CAM 0.020 -VT2 plan-2 CAN 0.020 -VT2 plan-2 CAR 0.020 -VT2 plan-2 CAS 0.020 -VT2 plan-2 CBH 0.020 -VT2 plan-2 CBL 0.020 -VT2 plan-2 HAM 0.020 -VT2 plan-2 HAN 0.020 -VT2 plan-2 HAR 0.020 -VT2 plan-2 HAS 0.020 -VT2 plan-2 OBE 0.020 -VT2 plan-3 CAI 0.020 -VT2 plan-3 CAO 0.020 -VT2 plan-3 CAT 0.020 -VT2 plan-3 CAV 0.020 -VT2 plan-3 CBI 0.020 -VT2 plan-3 CBM 0.020 -VT2 plan-3 CBP 0.020 -VT2 plan-3 HAO 0.020 -VT2 plan-3 HAT 0.020 -VT2 plan-3 HAV 0.020 -VT2 plan-3 NBB 0.020 -VT2 plan-4 CAJ 0.020 -VT2 plan-4 CAU 0.020 -VT2 plan-4 CAX 0.020 -VT2 plan-4 CBF 0.020 -VT2 plan-4 CBJ 0.020 -VT2 plan-4 CBN 0.020 -VT2 plan-4 CBQ 0.020 -VT2 plan-4 FAC 0.020 -VT2 plan-4 FAD 0.020 -VT2 plan-4 HAJ 0.020 -VT2 plan-4 HAU 0.020 -VT2 plan-4 HAX 0.020 -VT2 plan-5 CAW 0.020 -VT2 plan-5 CAZ 0.020 -VT2 plan-5 HAW 0.020 -VT2 plan-5 NBA 0.020 -VT2 plan-5 NBC 0.020 -VT2 plan-5 NBD 0.020 -VT2 plan-5 NBO 0.020 -VT2 plan-6 CAH 0.020 -VT2 plan-6 CAI 0.020 -VT2 plan-6 CBH 0.020 -VT2 plan-6 HAH 0.020 -VT2 plan-7 CAH 0.020 -VT2 plan-7 CAI 0.020 -VT2 plan-7 CBI 0.020 -VT2 plan-7 HAI 0.020 +VT2 plan-1 CAG 0.020 +VT2 plan-1 CAK 0.020 +VT2 plan-1 CAL 0.020 +VT2 plan-1 CAP 0.020 +VT2 plan-1 CAQ 0.020 +VT2 plan-1 CAY 0.020 +VT2 plan-1 CBG 0.020 +VT2 plan-1 CBK 0.020 +VT2 plan-1 HAK 0.020 +VT2 plan-1 HAL 0.020 +VT2 plan-1 HAP 0.020 +VT2 plan-1 HAQ 0.020 +VT2 plan-2 CAH 0.020 +VT2 plan-2 CAM 0.020 +VT2 plan-2 CAN 0.020 +VT2 plan-2 CAR 0.020 +VT2 plan-2 CAS 0.020 +VT2 plan-2 CBH 0.020 +VT2 plan-2 CBL 0.020 +VT2 plan-2 HAM 0.020 +VT2 plan-2 HAN 0.020 +VT2 plan-2 HAR 0.020 +VT2 plan-2 HAS 0.020 +VT2 plan-2 OBE 0.020 +VT2 plan-3 CAI 0.020 +VT2 plan-3 CAO 0.020 +VT2 plan-3 CAT 0.020 +VT2 plan-3 CAV 0.020 +VT2 plan-3 CBI 0.020 +VT2 plan-3 CBM 0.020 +VT2 plan-3 CBP 0.020 +VT2 plan-3 HAO 0.020 +VT2 plan-3 HAT 0.020 +VT2 plan-3 HAV 0.020 +VT2 plan-3 NBB 0.020 +VT2 plan-4 CAJ 0.020 +VT2 plan-4 CAU 0.020 +VT2 plan-4 CAX 0.020 +VT2 plan-4 CBF 0.020 +VT2 plan-4 CBJ 0.020 +VT2 plan-4 CBN 0.020 +VT2 plan-4 CBQ 0.020 +VT2 plan-4 FAC 0.020 +VT2 plan-4 FAD 0.020 +VT2 plan-4 HAJ 0.020 +VT2 plan-4 HAU 0.020 +VT2 plan-4 HAX 0.020 +VT2 plan-5 CAW 0.020 +VT2 plan-5 CAZ 0.020 +VT2 plan-5 HAW 0.020 +VT2 plan-5 NBA 0.020 +VT2 plan-5 NBC 0.020 +VT2 plan-5 NBD 0.020 +VT2 plan-5 NBO 0.020 +VT2 plan-6 CAH 0.020 +VT2 plan-6 CAI 0.020 +VT2 plan-6 CBH 0.020 +VT2 plan-6 HAH 0.020 +VT2 plan-7 CAH 0.020 +VT2 plan-7 CAI 0.020 +VT2 plan-7 CBI 0.020 +VT2 plan-7 HAI 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VT2 ring-1 CAK YES +VT2 ring-1 CAL YES +VT2 ring-1 CAP YES +VT2 ring-1 CAQ YES +VT2 ring-1 CBG YES +VT2 ring-1 CBK YES +VT2 ring-2 CAM YES +VT2 ring-2 CAN YES +VT2 ring-2 CAR YES +VT2 ring-2 CAS YES +VT2 ring-2 CBH YES +VT2 ring-2 CBL YES +VT2 ring-3 CAO YES +VT2 ring-3 CAT YES +VT2 ring-3 CAV YES +VT2 ring-3 NBB YES +VT2 ring-3 CBI YES +VT2 ring-3 CBM YES +VT2 ring-4 CAJ YES +VT2 ring-4 CAU YES +VT2 ring-4 CAX YES +VT2 ring-4 CBF YES +VT2 ring-4 CBJ YES +VT2 ring-4 CBN YES +VT2 ring-5 CAW YES +VT2 ring-5 NBA YES +VT2 ring-5 NBC YES +VT2 ring-5 NBD YES +VT2 ring-5 NBO YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -VT2 InChI InChI 1.03 InChI=1S/C31H22F4N6O2/c32-25-10-13-27(28(33)15-25)30(42,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)43-18-24-5-2-22(16-36)3-6-24/h1-15,17,20,42H,18-19H2/t30-/m0/s1 -VT2 InChIKey InChI 1.03 CHNOUXLXTKTWQU-PMERELPUSA-N -VT2 SMILES_CANONICAL CACTVS 3.385 O[C@@](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc(/C=C/c4ccc(OCc5ccc(cc5)C#N)cc4)cn3 -VT2 SMILES CACTVS 3.385 O[C](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc(C=Cc4ccc(OCc5ccc(cc5)C#N)cc4)cn3 -VT2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(ccc1COc2ccc(cc2)C=Cc3ccc(nc3)C([C@](Cn4cnnn4)(c5ccc(cc5F)F)O)(F)F)C#N -VT2 SMILES "OpenEye OEToolkits" 1.7.6 c1cc(ccc1COc2ccc(cc2)C=Cc3ccc(nc3)C(C(Cn4cnnn4)(c5ccc(cc5F)F)O)(F)F)C#N +VT2 InChI InChI 1.03 "InChI=1S/C31H22F4N6O2/c32-25-10-13-27(28(33)15-25)30(42,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)43-18-24-5-2-22(16-36)3-6-24/h1-15,17,20,42H,18-19H2/t30-/m0/s1" +VT2 InChIKey InChI 1.03 CHNOUXLXTKTWQU-PMERELPUSA-N +VT2 SMILES_CANONICAL CACTVS 3.385 "O[C@@](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc(/C=C/c4ccc(OCc5ccc(cc5)C#N)cc4)cn3" +VT2 SMILES CACTVS 3.385 "O[C](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc(C=Cc4ccc(OCc5ccc(cc5)C#N)cc4)cn3" +VT2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1COc2ccc(cc2)C=Cc3ccc(nc3)C([C@](Cn4cnnn4)(c5ccc(cc5F)F)O)(F)F)C#N" +VT2 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1COc2ccc(cc2)C=Cc3ccc(nc3)C(C(Cn4cnnn4)(c5ccc(cc5F)F)O)(F)F)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VT2 acedrg 243 "dictionary generator" -VT2 acedrg_database 11 "data source" -VT2 rdkit 2017.03.2 "Chemoinformatics tool" -VT2 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VT2 acedrg 326 "dictionary generator" +VT2 acedrg_database 12 "data source" +VT2 rdkit 2023.03.3 "Chemoinformatics tool" +VT2 servalcat 0.4.120 'optimization tool' diff --git a/v/VTA.cif b/v/VTA.cif index fb7f32eab..319743e88 100644 --- a/v/VTA.cif +++ b/v/VTA.cif @@ -7,114 +7,161 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VTA VTA 4-{[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]oxy}-3-(5-methyl-1H-pyrazol-3-yl)benzonitrile NON-POLYMER 41 26 . +VTA VTA "4-{[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]oxy}-3-(5-methyl-1H-pyrazol-3-yl)benzonitrile" NON-POLYMER 41 26 . data_comp_VTA loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VTA C4 C CR5 0 22.563 -10.736 -9.310 -VTA C8 C CR6 0 22.963 -9.754 -8.286 -VTA C10 C CR6 0 24.729 -8.648 -7.047 -VTA C13 C CR6 0 22.009 -8.992 -7.578 -VTA C15 C CH1 0 19.662 -9.237 -6.871 -VTA C17 C CH2 0 19.482 -10.541 -6.164 -VTA C20 C CR6 0 18.175 -10.719 -8.434 -VTA C21 C CR16 0 18.252 -9.992 -9.620 -VTA C22 C CR16 0 18.011 -10.602 -10.843 -VTA C26 C CR6 0 17.833 -12.067 -8.490 -VTA C28 C CSP 0 26.133 -8.469 -6.769 -VTA C1 C CH3 0 21.232 -13.782 -10.926 -VTA C11 C CR16 0 23.778 -7.903 -6.359 -VTA C12 C CR16 0 22.431 -8.069 -6.622 -VTA C18 C CH1 0 18.431 -10.052 -7.123 -VTA C2 C CR5 0 21.809 -12.492 -10.436 -VTA C23 C CR6 0 17.684 -11.934 -10.849 -VTA C25 C CR16 0 17.587 -12.690 -9.701 -VTA C3 C CR15 0 21.961 -11.994 -9.166 -VTA C9 C CR16 0 24.318 -9.572 -8.009 -VTA F24 F F 0 17.443 -12.542 -12.039 -VTA F27 F F 0 17.740 -12.801 -7.354 -VTA N29 N NSP 0 27.250 -8.291 -6.567 -VTA N5 N NRD5 0 22.769 -10.481 -10.609 -VTA N6 N NR5 0 22.303 -11.561 -11.278 -VTA O14 O O2 0 20.678 -9.185 -7.872 -VTA H1 H H 0 19.570 -8.410 -6.340 -VTA H2 H H 0 20.046 -11.282 -6.446 -VTA H3 H H 0 19.281 -10.509 -5.213 -VTA H4 H H 0 18.482 -9.075 -9.589 -VTA H5 H H 0 18.068 -10.115 -11.645 -VTA H6 H H 0 21.029 -14.353 -10.171 -VTA H7 H H 0 21.872 -14.224 -11.502 -VTA H8 H H 0 20.420 -13.605 -11.422 -VTA H9 H H 0 24.048 -7.277 -5.708 -VTA H10 H H 0 21.796 -7.558 -6.149 -VTA H11 H H 0 17.617 -9.735 -6.685 -VTA H12 H H 0 17.361 -13.602 -9.732 -VTA H13 H H 0 21.709 -12.418 -8.365 -VTA H14 H H 0 24.954 -10.072 -8.471 -VTA H15 H H 0 22.347 -11.590 -12.172 +VTA C4 C1 C CR5 0 22.651 -10.591 -9.479 +VTA C8 C2 C CR6 0 23.020 -9.710 -8.345 +VTA C10 C3 C CR6 0 24.741 -8.434 -7.195 +VTA C13 C4 C CR6 0 22.073 -9.232 -7.412 +VTA C15 C5 C CH1 0 19.691 -9.343 -6.795 +VTA C17 C6 C CH2 0 19.137 -10.392 -5.901 +VTA C20 C7 C CR6 0 18.099 -10.825 -8.307 +VTA C21 C8 C CR16 0 18.266 -10.268 -9.579 +VTA C22 C9 C CR16 0 18.029 -11.014 -10.720 +VTA C26 C10 C CR6 0 17.649 -12.141 -8.224 +VTA C28 C11 C CSP 0 26.120 -8.023 -7.085 +VTA C1 C12 C CH3 0 21.034 -13.198 -11.570 +VTA C11 C13 C CR16 0 23.807 -7.993 -6.281 +VTA C12 C14 C CR16 0 22.495 -8.383 -6.382 +VTA C18 C15 C CH1 0 18.359 -9.968 -7.113 +VTA C2 C16 C CR5 0 21.797 -12.135 -10.848 +VTA C23 C17 C CR6 0 17.603 -12.302 -10.571 +VTA C25 C18 C CR16 0 17.404 -12.896 -9.354 +VTA C3 C19 C CR15 0 21.652 -11.586 -9.600 +VTA C9 C20 C CR16 0 24.341 -9.265 -8.231 +VTA F24 F1 F F 0 17.364 -13.039 -11.685 +VTA F27 F2 F F 0 17.447 -12.736 -7.022 +VTA N29 N1 N NSP 0 27.212 -7.696 -6.997 +VTA N5 N2 N N20 0 23.408 -10.598 -10.589 +VTA N6 N3 N NH1 0 22.852 -11.516 -11.406 +VTA O14 O1 O O 0 20.787 -9.694 -7.639 +VTA H1 H1 H H 0 19.650 -8.409 -6.484 +VTA H2 H2 H H 0 19.562 -11.270 -5.918 +VTA H3 H3 H H 0 18.805 -10.112 -5.028 +VTA H4 H4 H H 0 18.565 -9.375 -9.662 +VTA H5 H5 H H 0 18.153 -10.643 -11.575 +VTA H6 H6 H H 0 20.646 -13.814 -10.931 +VTA H7 H7 H H 0 21.629 -13.685 -12.160 +VTA H8 H8 H H 0 20.326 -12.795 -12.094 +VTA H9 H9 H H 0 24.066 -7.420 -5.579 +VTA H10 H10 H H 0 21.878 -8.067 -5.747 +VTA H11 H11 H H 0 17.631 -9.343 -6.919 +VTA H12 H12 H H 0 17.108 -13.793 -9.289 +VTA H13 H13 H H 0 20.989 -11.816 -8.966 +VTA H14 H14 H H 0 24.977 -9.578 -8.844 +VTA H15 H15 H H 0 23.191 -11.666 -12.222 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VTA C4 C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|O<2>,2|C<3>,2|H<1>} +VTA C8 C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<2>,1|N<3>,2|C<3>,2|H<1>} +VTA C10 C[6a](C[6a]C[6a]H)2(CN){1|H<1>,2|C<3>} +VTA C13 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(OC[3]){1|N<2>,2|C<3>,2|H<1>} +VTA C15 C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(OC[6a])(H){2|C<3>} +VTA C17 C[3](C[3]C[6a]C[3]H)(C[3]C[3]HO)(H)2{2|C<3>} +VTA C20 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(C[3]C[3]2H){1|C<3>,1|O<2>,5|H<1>} +VTA C21 C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,2|C<4>,2|F<1>} +VTA C22 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +VTA C26 C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(F){1|C<3>,1|F<1>,2|C<4>,2|H<1>} +VTA C28 C(C[6a]C[6a]2)(N) +VTA C1 C(C[5a]C[5a]N[5a])(H)3 +VTA C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +VTA C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,2|C<3>} +VTA C18 C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(H){1|F<1>,1|H<1>,2|C<3>} +VTA C2 C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3){1|C<3>} +VTA C23 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|F<1>,1|H<1>} +VTA C25 C[6a](C[6a]C[6a]F)2(H){1|C<3>,1|C<4>,1|H<1>} +VTA C3 C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>} +VTA C9 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(H){1|H<1>,1|N<2>,1|O<2>,2|C<3>} +VTA F24 F(C[6a]C[6a]2) +VTA F27 F(C[6a]C[6a]2) +VTA N29 N(CC[6a]) +VTA N5 N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>} +VTA N6 N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|H<1>} +VTA O14 O(C[6a]C[6a]2)(C[3]C[3]2H) +VTA H1 H(C[3]C[3]2O) +VTA H2 H(C[3]C[3]2H) +VTA H3 H(C[3]C[3]2H) +VTA H4 H(C[6a]C[6a]2) +VTA H5 H(C[6a]C[6a]2) +VTA H6 H(CC[5a]HH) +VTA H7 H(CC[5a]HH) +VTA H8 H(CC[5a]HH) +VTA H9 H(C[6a]C[6a]2) +VTA H10 H(C[6a]C[6a]2) +VTA H11 H(C[3]C[6a]C[3]2) +VTA H12 H(C[6a]C[6a]2) +VTA H13 H(C[5a]C[5a]2) +VTA H14 H(C[6a]C[6a]2) +VTA H15 H(N[5a]C[5a]N[5a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd VTA C23 F24 SINGLE n 1.357 0.0100 1.357 0.0100 -VTA C22 C23 SINGLE y 1.365 0.0159 1.365 0.0159 -VTA C23 C25 DOUBLE y 1.368 0.0158 1.368 0.0158 -VTA C2 N6 SINGLE y 1.348 0.0100 1.348 0.0100 -VTA N5 N6 SINGLE y 1.352 0.0100 1.352 0.0100 -VTA C21 C22 DOUBLE y 1.385 0.0100 1.385 0.0100 -VTA C1 C2 SINGLE n 1.495 0.0100 1.495 0.0100 -VTA C2 C3 DOUBLE y 1.373 0.0100 1.373 0.0100 +VTA C22 C23 SINGLE y 1.369 0.0145 1.369 0.0145 +VTA C23 C25 DOUBLE y 1.369 0.0181 1.369 0.0181 +VTA C2 N6 SINGLE y 1.346 0.0100 1.346 0.0100 +VTA N5 N6 SINGLE y 1.351 0.0100 1.351 0.0100 +VTA C21 C22 DOUBLE y 1.386 0.0100 1.386 0.0100 +VTA C1 C2 SINGLE n 1.494 0.0100 1.494 0.0100 +VTA C2 C3 DOUBLE y 1.371 0.0100 1.371 0.0100 VTA C26 C25 SINGLE y 1.379 0.0100 1.379 0.0100 -VTA C4 N5 DOUBLE y 1.341 0.0100 1.341 0.0100 -VTA C20 C21 SINGLE y 1.389 0.0100 1.389 0.0100 -VTA C4 C3 SINGLE y 1.403 0.0100 1.403 0.0100 -VTA C4 C8 SINGLE n 1.472 0.0100 1.472 0.0100 -VTA C20 C26 DOUBLE y 1.385 0.0107 1.385 0.0107 +VTA C4 N5 DOUBLE y 1.340 0.0100 1.340 0.0100 +VTA C20 C21 SINGLE y 1.395 0.0122 1.395 0.0122 +VTA C4 C3 SINGLE y 1.411 0.0100 1.411 0.0100 +VTA C4 C8 SINGLE n 1.472 0.0100 1.472 0.0100 +VTA C20 C26 DOUBLE y 1.386 0.0121 1.386 0.0121 VTA C26 F27 SINGLE n 1.356 0.0100 1.356 0.0100 -VTA C20 C18 SINGLE n 1.492 0.0100 1.492 0.0100 -VTA C8 C9 SINGLE y 1.391 0.0100 1.391 0.0100 -VTA C8 C13 DOUBLE y 1.405 0.0100 1.405 0.0100 -VTA C10 C9 DOUBLE y 1.392 0.0100 1.392 0.0100 -VTA C13 O14 SINGLE n 1.372 0.0135 1.372 0.0135 -VTA C13 C12 SINGLE y 1.390 0.0100 1.390 0.0100 -VTA C15 O14 SINGLE n 1.424 0.0141 1.424 0.0141 +VTA C20 C18 SINGLE n 1.485 0.0100 1.485 0.0100 +VTA C8 C9 SINGLE y 1.393 0.0116 1.393 0.0116 +VTA C8 C13 DOUBLE y 1.404 0.0100 1.404 0.0100 +VTA C10 C9 DOUBLE y 1.390 0.0100 1.390 0.0100 +VTA C13 O14 SINGLE n 1.369 0.0130 1.369 0.0130 +VTA C13 C12 SINGLE y 1.387 0.0117 1.387 0.0117 +VTA C15 O14 SINGLE n 1.416 0.0147 1.416 0.0147 VTA C10 C28 SINGLE n 1.443 0.0100 1.443 0.0100 -VTA C10 C11 SINGLE y 1.387 0.0100 1.387 0.0100 -VTA C28 N29 TRIPLE n 1.149 0.0200 1.149 0.0200 -VTA C15 C18 SINGLE n 1.488 0.0200 1.488 0.0200 -VTA C17 C18 SINGLE n 1.502 0.0110 1.502 0.0110 -VTA C11 C12 DOUBLE y 1.379 0.0100 1.379 0.0100 -VTA C15 C17 SINGLE n 1.495 0.0100 1.495 0.0100 -VTA C15 H1 SINGLE n 1.089 0.0100 0.987 0.0131 -VTA C17 H2 SINGLE n 1.089 0.0100 0.973 0.0200 -VTA C17 H3 SINGLE n 1.089 0.0100 0.973 0.0200 -VTA C21 H4 SINGLE n 1.082 0.0130 0.946 0.0193 -VTA C22 H5 SINGLE n 1.082 0.0130 0.940 0.0141 -VTA C1 H6 SINGLE n 1.089 0.0100 0.968 0.0138 -VTA C1 H7 SINGLE n 1.089 0.0100 0.968 0.0138 -VTA C1 H8 SINGLE n 1.089 0.0100 0.968 0.0138 -VTA C11 H9 SINGLE n 1.082 0.0130 0.942 0.0184 -VTA C12 H10 SINGLE n 1.082 0.0130 0.942 0.0170 -VTA C18 H11 SINGLE n 1.089 0.0100 0.977 0.0200 -VTA C25 H12 SINGLE n 1.082 0.0130 0.940 0.0146 -VTA C3 H13 SINGLE n 1.082 0.0130 0.941 0.0104 -VTA C9 H14 SINGLE n 1.082 0.0130 0.932 0.0100 -VTA N6 H15 SINGLE n 1.016 0.0100 0.896 0.0200 +VTA C10 C11 SINGLE y 1.383 0.0100 1.383 0.0100 +VTA C28 N29 TRIPLE n 1.143 0.0104 1.143 0.0104 +VTA C15 C18 SINGLE n 1.501 0.0100 1.501 0.0100 +VTA C17 C18 SINGLE n 1.495 0.0142 1.495 0.0142 +VTA C11 C12 DOUBLE y 1.374 0.0100 1.374 0.0100 +VTA C15 C17 SINGLE n 1.490 0.0174 1.490 0.0174 +VTA C15 H1 SINGLE n 1.092 0.0100 0.985 0.0119 +VTA C17 H2 SINGLE n 1.092 0.0100 0.975 0.0179 +VTA C17 H3 SINGLE n 1.092 0.0100 0.975 0.0179 +VTA C21 H4 SINGLE n 1.085 0.0150 0.946 0.0200 +VTA C22 H5 SINGLE n 1.085 0.0150 0.941 0.0150 +VTA C1 H6 SINGLE n 1.092 0.0100 0.969 0.0140 +VTA C1 H7 SINGLE n 1.092 0.0100 0.969 0.0140 +VTA C1 H8 SINGLE n 1.092 0.0100 0.969 0.0140 +VTA C11 H9 SINGLE n 1.085 0.0150 0.942 0.0182 +VTA C12 H10 SINGLE n 1.085 0.0150 0.942 0.0176 +VTA C18 H11 SINGLE n 1.092 0.0100 0.980 0.0185 +VTA C25 H12 SINGLE n 1.085 0.0150 0.947 0.0200 +VTA C3 H13 SINGLE n 1.085 0.0150 0.946 0.0100 +VTA C9 H14 SINGLE n 1.085 0.0150 0.937 0.0100 +VTA N6 H15 SINGLE n 1.013 0.0120 0.896 0.0200 loop_ _chem_comp_angle.comp_id @@ -123,81 +170,81 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VTA N5 C4 C3 109.940 1.50 -VTA N5 C4 C8 120.280 1.50 -VTA C3 C4 C8 129.780 1.50 -VTA C4 C8 C9 119.744 1.50 -VTA C4 C8 C13 121.131 1.50 -VTA C9 C8 C13 119.125 1.50 -VTA C9 C10 C28 120.166 1.50 -VTA C9 C10 C11 119.517 1.50 -VTA C28 C10 C11 120.317 1.50 -VTA C8 C13 O14 117.612 2.24 -VTA C8 C13 C12 120.466 1.50 -VTA O14 C13 C12 121.922 3.00 -VTA O14 C15 C18 115.172 2.29 -VTA O14 C15 C17 115.172 2.29 -VTA O14 C15 H1 109.471 3.00 -VTA C18 C15 C17 60.077 2.22 -VTA C18 C15 H1 116.814 1.94 -VTA C17 C15 H1 117.026 1.60 -VTA C18 C17 C15 60.077 2.22 -VTA C18 C17 H2 117.642 1.50 -VTA C18 C17 H3 117.642 1.50 -VTA C15 C17 H2 116.997 1.50 -VTA C15 C17 H3 116.997 1.50 -VTA H2 C17 H3 114.868 1.50 -VTA C21 C20 C26 119.275 1.74 -VTA C21 C20 C18 120.264 2.38 -VTA C26 C20 C18 120.461 2.53 -VTA C22 C21 C20 120.800 1.50 -VTA C22 C21 H4 119.772 1.50 -VTA C20 C21 H4 119.425 1.50 -VTA C23 C22 C21 118.434 1.50 -VTA C23 C22 H5 120.793 1.50 -VTA C21 C22 H5 120.773 1.50 -VTA C25 C26 C20 120.631 1.50 -VTA C25 C26 F27 118.947 1.50 -VTA C20 C26 F27 120.422 1.50 -VTA C10 C28 N29 177.968 1.50 -VTA C2 C1 H6 109.475 1.50 -VTA C2 C1 H7 109.475 1.50 -VTA C2 C1 H8 109.475 1.50 -VTA H6 C1 H7 109.354 1.50 -VTA H6 C1 H8 109.354 1.50 -VTA H7 C1 H8 109.354 1.50 -VTA C10 C11 C12 120.373 1.50 -VTA C10 C11 H9 120.205 1.50 -VTA C12 C11 H9 119.422 1.50 -VTA C13 C12 C11 120.204 1.50 -VTA C13 C12 H10 119.829 1.50 -VTA C11 C12 H10 119.967 1.50 -VTA C20 C18 C15 121.179 2.93 -VTA C20 C18 C17 122.784 1.68 -VTA C20 C18 H11 114.411 1.50 -VTA C15 C18 C17 60.077 2.22 -VTA C15 C18 H11 116.814 1.94 -VTA C17 C18 H11 114.403 1.50 -VTA N6 C2 C1 122.283 1.50 -VTA N6 C2 C3 106.463 1.50 -VTA C1 C2 C3 131.254 1.50 -VTA F24 C23 C22 118.643 1.50 -VTA F24 C23 C25 118.112 1.50 -VTA C22 C23 C25 123.245 1.50 -VTA C23 C25 C26 117.619 1.50 -VTA C23 C25 H12 121.650 1.50 -VTA C26 C25 H12 120.732 1.50 -VTA C2 C3 C4 106.454 1.50 -VTA C2 C3 H13 126.340 1.50 -VTA C4 C3 H13 127.206 1.50 -VTA C8 C9 C10 120.315 1.50 -VTA C8 C9 H14 119.759 1.50 -VTA C10 C9 H14 119.926 1.50 -VTA N6 N5 C4 105.879 1.50 -VTA C2 N6 N5 111.265 1.50 -VTA C2 N6 H15 128.367 3.00 -VTA N5 N6 H15 120.368 2.93 -VTA C13 O14 C15 120.000 3.00 +VTA N5 C4 C3 110.081 1.50 +VTA N5 C4 C8 119.642 1.50 +VTA C3 C4 C8 130.280 1.50 +VTA C4 C8 C9 119.807 1.50 +VTA C4 C8 C13 121.421 1.50 +VTA C9 C8 C13 118.772 1.50 +VTA C9 C10 C28 120.200 1.50 +VTA C9 C10 C11 119.456 1.50 +VTA C28 C10 C11 120.344 1.50 +VTA C8 C13 O14 118.430 3.00 +VTA C8 C13 C12 120.363 1.50 +VTA O14 C13 C12 121.207 3.00 +VTA O14 C15 C18 115.574 3.00 +VTA O14 C15 C17 118.486 1.50 +VTA O14 C15 H1 116.882 1.50 +VTA C18 C15 C17 60.033 3.00 +VTA C18 C15 H1 115.800 1.50 +VTA C17 C15 H1 117.643 1.72 +VTA C18 C17 C15 60.033 3.00 +VTA C18 C17 H2 117.699 1.50 +VTA C18 C17 H3 117.699 1.50 +VTA C15 C17 H2 117.503 1.50 +VTA C15 C17 H3 117.503 1.50 +VTA H2 C17 H3 114.850 2.58 +VTA C21 C20 C26 119.490 2.79 +VTA C21 C20 C18 120.170 3.00 +VTA C26 C20 C18 120.340 3.00 +VTA C22 C21 C20 120.963 1.50 +VTA C22 C21 H4 119.528 1.50 +VTA C20 C21 H4 119.509 1.50 +VTA C23 C22 C21 118.563 1.50 +VTA C23 C22 H5 120.695 1.50 +VTA C21 C22 H5 120.742 1.50 +VTA C25 C26 C20 120.802 1.50 +VTA C25 C26 F27 118.471 1.50 +VTA C20 C26 F27 120.727 1.50 +VTA C10 C28 N29 180.000 3.00 +VTA C2 C1 H6 109.925 1.50 +VTA C2 C1 H7 109.925 1.50 +VTA C2 C1 H8 109.925 1.50 +VTA H6 C1 H7 109.316 1.72 +VTA H6 C1 H8 109.316 1.72 +VTA H7 C1 H8 109.316 1.72 +VTA C10 C11 C12 120.317 1.50 +VTA C10 C11 H9 120.216 1.50 +VTA C12 C11 H9 119.467 1.50 +VTA C13 C12 C11 120.097 1.50 +VTA C13 C12 H10 119.881 1.50 +VTA C11 C12 H10 120.023 1.50 +VTA C20 C18 C15 123.628 2.22 +VTA C20 C18 C17 122.671 2.42 +VTA C20 C18 H11 114.330 1.54 +VTA C15 C18 C17 60.033 3.00 +VTA C15 C18 H11 112.607 3.00 +VTA C17 C18 H11 114.518 1.50 +VTA N6 C2 C1 121.921 3.00 +VTA N6 C2 C3 105.989 1.50 +VTA C1 C2 C3 132.090 1.50 +VTA F24 C23 C22 118.574 1.50 +VTA F24 C23 C25 118.006 1.50 +VTA C22 C23 C25 123.420 1.50 +VTA C23 C25 C26 116.762 1.50 +VTA C23 C25 H12 121.628 1.50 +VTA C26 C25 H12 121.609 1.50 +VTA C2 C3 C4 106.018 1.50 +VTA C2 C3 H13 126.588 1.50 +VTA C4 C3 H13 127.394 1.50 +VTA C8 C9 C10 120.996 1.50 +VTA C8 C9 H14 118.726 1.50 +VTA C10 C9 H14 120.278 1.50 +VTA N6 N5 C4 105.096 1.50 +VTA C2 N6 N5 112.814 1.50 +VTA C2 N6 H15 126.635 3.00 +VTA N5 N6 H15 120.551 3.00 +VTA C13 O14 C15 116.581 1.50 loop_ _chem_comp_tor.comp_id @@ -209,32 +256,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VTA sp2_sp2_3 N5 C4 C8 C9 0.000 5.0 2 -VTA const_55 H13 C3 C4 N5 180.000 10.0 2 -VTA const_43 C4 N5 N6 C2 0.000 10.0 2 -VTA sp2_sp3_3 N6 C2 C1 H8 30.000 10.0 6 -VTA const_13 C10 C11 C12 C13 0.000 10.0 2 -VTA sp2_sp3_1 N6 C2 C1 H6 150.000 10.0 6 -VTA const_49 N6 C2 C3 C4 0.000 10.0 2 -VTA const_37 C23 C25 C26 C20 0.000 10.0 2 -VTA const_sp2_sp2_3 C4 C8 C9 C10 180.000 5.0 2 -VTA sp2_sp2_6 C12 C13 O14 C15 0.000 5.0 2 -VTA const_45 C3 C2 N6 N5 0.000 10.0 2 -VTA sp3_sp3_22 O14 C15 C17 C18 180.000 10.0 3 -VTA const_11 C28 C10 C11 C12 180.000 10.0 2 -VTA const_sp2_sp2_7 C28 C10 C9 C8 180.000 5.0 2 -VTA const_18 C11 C12 C13 O14 180.000 10.0 2 -VTA sp3_sp3_19 C18 C15 O14 C13 180.000 10.0 3 -VTA sp3_sp3_1 O14 C15 C18 C20 60.000 10.0 3 -VTA sp3_sp3_21 H1 C15 O14 C13 60.000 10.0 3 -VTA sp3_sp3_24 O14 C15 C17 H3 60.000 10.0 3 -VTA sp3_sp3_12 C15 C17 C18 H11 180.000 10.0 3 -VTA sp2_sp3_9 C21 C20 C18 H11 30.000 10.0 6 -VTA const_23 C18 C20 C21 C22 180.000 10.0 2 -VTA const_60 C18 C20 C26 F27 0.000 10.0 2 -VTA const_27 H4 C21 C22 C23 180.000 10.0 2 -VTA const_32 H5 C22 C23 F24 0.000 10.0 2 -VTA const_40 H12 C25 C26 F27 0.000 10.0 2 +VTA sp2_sp2_1 N5 C4 C8 C9 0.000 5.0 2 +VTA const_0 C2 C3 C4 N5 0.000 0.0 1 +VTA const_1 C3 C4 N5 N6 0.000 0.0 1 +VTA sp2_sp3_1 N6 C2 C1 H6 150.000 20.0 6 +VTA const_2 C10 C11 C12 C13 0.000 0.0 1 +VTA const_3 C1 C2 C3 C4 180.000 0.0 1 +VTA const_4 C1 C2 N6 N5 180.000 0.0 1 +VTA const_5 F24 C23 C25 C26 180.000 0.0 1 +VTA const_6 C4 C8 C9 C10 180.000 0.0 1 +VTA const_7 O14 C13 C8 C4 0.000 0.0 1 +VTA const_8 C4 N5 N6 C2 0.000 0.0 1 +VTA const_9 C28 C10 C11 C12 180.000 0.0 1 +VTA const_10 C28 C10 C9 C8 180.000 0.0 1 +VTA const_11 C11 C12 C13 O14 180.000 0.0 1 +VTA sp2_sp2_2 C8 C13 O14 C15 180.000 5.0 2 +VTA sp3_sp3_1 O14 C15 C18 C20 60.000 10.0 3 +VTA sp2_sp3_2 C18 C15 O14 C13 180.000 20.0 3 +VTA sp3_sp3_2 O14 C15 C17 C18 180.000 10.0 3 +VTA sp3_sp3_3 C15 C17 C18 C20 -60.000 10.0 3 +VTA sp2_sp3_3 C21 C20 C18 C15 150.000 20.0 6 +VTA const_12 C26 C20 C21 C22 0.000 0.0 1 +VTA const_13 C21 C20 C26 F27 180.000 0.0 1 +VTA const_14 C20 C21 C22 C23 0.000 0.0 1 +VTA const_15 C21 C22 C23 F24 180.000 0.0 1 +VTA const_16 C23 C25 C26 F27 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -252,26 +298,26 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -VTA plan-1 C1 0.020 -VTA plan-1 C2 0.020 -VTA plan-1 C3 0.020 -VTA plan-1 C4 0.020 -VTA plan-1 C8 0.020 +VTA plan-1 C1 0.020 +VTA plan-1 C2 0.020 +VTA plan-1 C3 0.020 +VTA plan-1 C4 0.020 +VTA plan-1 C8 0.020 VTA plan-1 H13 0.020 VTA plan-1 H15 0.020 -VTA plan-1 N5 0.020 -VTA plan-1 N6 0.020 +VTA plan-1 N5 0.020 +VTA plan-1 N6 0.020 VTA plan-2 C10 0.020 VTA plan-2 C11 0.020 VTA plan-2 C12 0.020 VTA plan-2 C13 0.020 VTA plan-2 C28 0.020 -VTA plan-2 C4 0.020 -VTA plan-2 C8 0.020 -VTA plan-2 C9 0.020 +VTA plan-2 C4 0.020 +VTA plan-2 C8 0.020 +VTA plan-2 C9 0.020 VTA plan-2 H10 0.020 VTA plan-2 H14 0.020 -VTA plan-2 H9 0.020 +VTA plan-2 H9 0.020 VTA plan-2 O14 0.020 VTA plan-3 C18 0.020 VTA plan-3 C20 0.020 @@ -283,8 +329,34 @@ VTA plan-3 C26 0.020 VTA plan-3 F24 0.020 VTA plan-3 F27 0.020 VTA plan-3 H12 0.020 -VTA plan-3 H4 0.020 -VTA plan-3 H5 0.020 +VTA plan-3 H4 0.020 +VTA plan-3 H5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VTA ring-1 C4 YES +VTA ring-1 C2 YES +VTA ring-1 C3 YES +VTA ring-1 N5 YES +VTA ring-1 N6 YES +VTA ring-2 C8 YES +VTA ring-2 C10 YES +VTA ring-2 C13 YES +VTA ring-2 C11 YES +VTA ring-2 C12 YES +VTA ring-2 C9 YES +VTA ring-3 C15 NO +VTA ring-3 C17 NO +VTA ring-3 C18 NO +VTA ring-4 C20 YES +VTA ring-4 C21 YES +VTA ring-4 C22 YES +VTA ring-4 C26 YES +VTA ring-4 C23 YES +VTA ring-4 C25 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -292,20 +364,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -VTA SMILES ACDLabs 12.01 c4(c1cc(C#N)ccc1OC2CC2c3ccc(cc3F)F)cc(C)nn4 -VTA InChI InChI 1.03 InChI=1S/C20H15F2N3O/c1-11-6-18(25-24-11)16-7-12(10-23)2-5-19(16)26-20-9-15(20)14-4-3-13(21)8-17(14)22/h2-8,15,20H,9H2,1H3,(H,24,25)/t15-,20-/m1/s1 -VTA InChIKey InChI 1.03 QPKQDLGTZJBNKZ-FOIQADDNSA-N -VTA SMILES_CANONICAL CACTVS 3.385 Cc1[nH]nc(c1)c2cc(ccc2O[C@@H]3C[C@@H]3c4ccc(F)cc4F)C#N -VTA SMILES CACTVS 3.385 Cc1[nH]nc(c1)c2cc(ccc2O[CH]3C[CH]3c4ccc(F)cc4F)C#N -VTA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1cc(n[nH]1)c2cc(ccc2O[C@@H]3C[C@@H]3c4ccc(cc4F)F)C#N -VTA SMILES "OpenEye OEToolkits" 2.0.7 Cc1cc(n[nH]1)c2cc(ccc2OC3CC3c4ccc(cc4F)F)C#N +VTA SMILES ACDLabs 12.01 "c4(c1cc(C#N)ccc1OC2CC2c3ccc(cc3F)F)cc(C)nn4" +VTA InChI InChI 1.03 "InChI=1S/C20H15F2N3O/c1-11-6-18(25-24-11)16-7-12(10-23)2-5-19(16)26-20-9-15(20)14-4-3-13(21)8-17(14)22/h2-8,15,20H,9H2,1H3,(H,24,25)/t15-,20-/m1/s1" +VTA InChIKey InChI 1.03 QPKQDLGTZJBNKZ-FOIQADDNSA-N +VTA SMILES_CANONICAL CACTVS 3.385 "Cc1[nH]nc(c1)c2cc(ccc2O[C@@H]3C[C@@H]3c4ccc(F)cc4F)C#N" +VTA SMILES CACTVS 3.385 "Cc1[nH]nc(c1)c2cc(ccc2O[CH]3C[CH]3c4ccc(F)cc4F)C#N" +VTA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(n[nH]1)c2cc(ccc2O[C@@H]3C[C@@H]3c4ccc(cc4F)F)C#N" +VTA SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(n[nH]1)c2cc(ccc2OC3CC3c4ccc(cc4F)F)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VTA acedrg 243 "dictionary generator" -VTA acedrg_database 11 "data source" -VTA rdkit 2017.03.2 "Chemoinformatics tool" -VTA refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VTA acedrg 326 "dictionary generator" +VTA acedrg_database 12 "data source" +VTA rdkit 2023.03.3 "Chemoinformatics tool" +VTA servalcat 0.4.120 'optimization tool' diff --git a/v/VW1.cif b/v/VW1.cif index 182f38bb8..744094e3e 100644 --- a/v/VW1.cif +++ b/v/VW1.cif @@ -7,77 +7,107 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VW1 VW1 (2S)-2-(4-cyanophenoxy)propanamide NON-POLYMER 24 14 . +VW1 VW1 "(2S)-2-(4-cyanophenoxy)propanamide" NON-POLYMER 24 14 . data_comp_VW1 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VW1 N1 N NSP 0 -38.546 38.411 -14.417 -VW1 C4 C CR16 0 -38.585 41.091 -10.398 -VW1 C5 C CR16 0 -38.748 40.095 -11.343 -VW1 C6 C CR6 0 -38.280 40.276 -12.641 -VW1 C7 C CSP 0 -38.450 39.236 -13.623 -VW1 C8 C CR16 0 -37.647 41.466 -12.984 -VW1 C10 C C 0 -39.691 43.603 -8.503 -VW1 C1 C CH3 0 -37.465 44.522 -7.820 -VW1 C2 C CH1 0 -38.180 43.409 -8.559 -VW1 O1 O O2 0 -37.714 43.370 -9.915 -VW1 C3 C CR6 0 -37.951 42.286 -10.742 -VW1 C9 C CR16 0 -37.483 42.463 -12.041 -VW1 O2 O O 0 -40.367 42.913 -7.734 -VW1 N2 N NH2 0 -40.210 44.524 -9.299 -VW1 H5 H H 0 -38.907 40.958 -9.524 -VW1 H6 H H 0 -39.178 39.293 -11.101 -VW1 H7 H H 0 -37.326 41.598 -13.860 -VW1 H1 H H 0 -38.104 45.199 -7.536 -VW1 H2 H H 0 -36.803 44.931 -8.404 -VW1 H3 H H 0 -37.019 44.154 -7.037 -VW1 H4 H H 0 -37.952 42.553 -8.114 -VW1 H8 H H 0 -37.054 43.267 -12.279 -VW1 H9 H H 0 -41.082 44.670 -9.298 -VW1 H10 H H 0 -39.688 44.996 -9.835 +VW1 N1 N1 N NSP 0 4.591 3.534 -0.782 +VW1 C4 C1 C CR16 0 0.480 1.347 0.436 +VW1 C5 C2 C CR16 0 1.592 2.161 0.370 +VW1 C6 C3 C CR6 0 2.509 2.010 -0.662 +VW1 C7 C4 C CSP 0 3.669 2.860 -0.729 +VW1 C8 C5 C CR16 0 2.300 1.036 -1.629 +VW1 C10 C6 C C 0 -1.477 -1.371 1.589 +VW1 C1 C7 C CH3 0 -3.019 -1.364 -0.405 +VW1 C2 C8 C CH1 0 -1.870 -0.660 0.281 +VW1 O1 O1 O O 0 -0.774 -0.538 -0.648 +VW1 C3 C9 C CR6 0 0.268 0.370 -0.537 +VW1 C9 C10 C CR16 0 1.187 0.222 -1.565 +VW1 O2 O2 O O 0 -1.990 -0.943 2.633 +VW1 N2 N2 N NH2 0 -0.629 -2.387 1.549 +VW1 H5 H5 H H 0 -0.136 1.460 1.141 +VW1 H6 H6 H H 0 1.726 2.819 1.030 +VW1 H7 H7 H H 0 2.916 0.926 -2.334 +VW1 H1 H1 H H 0 -3.763 -1.452 0.216 +VW1 H2 H2 H H 0 -2.733 -2.248 -0.694 +VW1 H3 H3 H H 0 -3.302 -0.846 -1.178 +VW1 H4 H4 H H 0 -2.180 0.254 0.508 +VW1 H8 H8 H H 0 1.050 -0.437 -2.225 +VW1 H9 H9 H H 0 -0.404 -2.796 2.303 +VW1 H10 H10 H H 0 -0.281 -2.668 0.779 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VW1 N1 N(CC[6a]) +VW1 C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +VW1 C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +VW1 C6 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +VW1 C7 C(C[6a]C[6a]2)(N) +VW1 C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +VW1 C10 C(CCHO)(NHH)(O) +VW1 C1 C(CCHO)(H)3 +VW1 C2 C(OC[6a])(CH3)(CNO)(H) +VW1 O1 O(C[6a]C[6a]2)(CCCH) +VW1 C3 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +VW1 C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +VW1 O2 O(CCN) +VW1 N2 N(CCO)(H)2 +VW1 H5 H(C[6a]C[6a]2) +VW1 H6 H(C[6a]C[6a]2) +VW1 H7 H(C[6a]C[6a]2) +VW1 H1 H(CCHH) +VW1 H2 H(CCHH) +VW1 H3 H(CCHH) +VW1 H4 H(CCCO) +VW1 H8 H(C[6a]C[6a]2) +VW1 H9 H(NCH) +VW1 H10 H(NCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VW1 C1 C2 SINGLE n 1.513 0.0100 1.513 0.0100 -VW1 C2 O1 SINGLE n 1.430 0.0100 1.430 0.0100 -VW1 O1 C3 SINGLE n 1.378 0.0100 1.378 0.0100 -VW1 C4 C3 DOUBLE y 1.386 0.0109 1.386 0.0109 -VW1 C4 C5 SINGLE y 1.379 0.0100 1.379 0.0100 -VW1 C5 C6 DOUBLE y 1.389 0.0100 1.389 0.0100 -VW1 C6 C7 SINGLE n 1.441 0.0112 1.441 0.0112 -VW1 N1 C7 TRIPLE n 1.149 0.0200 1.149 0.0200 -VW1 C6 C8 SINGLE y 1.389 0.0100 1.389 0.0100 -VW1 C8 C9 DOUBLE y 1.379 0.0100 1.379 0.0100 -VW1 C10 C2 SINGLE n 1.521 0.0111 1.521 0.0111 -VW1 C10 O2 DOUBLE n 1.234 0.0100 1.234 0.0100 -VW1 C10 N2 SINGLE n 1.322 0.0112 1.322 0.0112 -VW1 C3 C9 SINGLE y 1.386 0.0109 1.386 0.0109 -VW1 C4 H5 SINGLE n 1.082 0.0130 0.942 0.0129 -VW1 C5 H6 SINGLE n 1.082 0.0130 0.942 0.0184 -VW1 C8 H7 SINGLE n 1.082 0.0130 0.942 0.0184 -VW1 C1 H1 SINGLE n 1.089 0.0100 0.973 0.0141 -VW1 C1 H2 SINGLE n 1.089 0.0100 0.973 0.0141 -VW1 C1 H3 SINGLE n 1.089 0.0100 0.973 0.0141 -VW1 C2 H4 SINGLE n 1.089 0.0100 0.992 0.0108 -VW1 C9 H8 SINGLE n 1.082 0.0130 0.942 0.0129 -VW1 N2 H9 SINGLE n 1.016 0.0100 0.884 0.0200 -VW1 N2 H10 SINGLE n 1.016 0.0100 0.884 0.0200 +VW1 C1 C2 SINGLE n 1.512 0.0100 1.512 0.0100 +VW1 C2 O1 SINGLE n 1.437 0.0106 1.437 0.0106 +VW1 O1 C3 SINGLE n 1.375 0.0120 1.375 0.0120 +VW1 C4 C3 DOUBLE y 1.385 0.0121 1.385 0.0121 +VW1 C4 C5 SINGLE y 1.380 0.0100 1.380 0.0100 +VW1 C5 C6 DOUBLE y 1.390 0.0100 1.390 0.0100 +VW1 C6 C7 SINGLE n 1.440 0.0107 1.440 0.0107 +VW1 N1 C7 TRIPLE n 1.143 0.0104 1.143 0.0104 +VW1 C6 C8 SINGLE y 1.390 0.0100 1.390 0.0100 +VW1 C8 C9 DOUBLE y 1.380 0.0100 1.380 0.0100 +VW1 C10 C2 SINGLE n 1.534 0.0151 1.534 0.0151 +VW1 C10 O2 DOUBLE n 1.240 0.0100 1.240 0.0100 +VW1 C10 N2 SINGLE n 1.321 0.0100 1.321 0.0100 +VW1 C3 C9 SINGLE y 1.385 0.0121 1.385 0.0121 +VW1 C4 H5 SINGLE n 1.085 0.0150 0.943 0.0166 +VW1 C5 H6 SINGLE n 1.085 0.0150 0.942 0.0182 +VW1 C8 H7 SINGLE n 1.085 0.0150 0.942 0.0182 +VW1 C1 H1 SINGLE n 1.092 0.0100 0.973 0.0159 +VW1 C1 H2 SINGLE n 1.092 0.0100 0.973 0.0159 +VW1 C1 H3 SINGLE n 1.092 0.0100 0.973 0.0159 +VW1 C2 H4 SINGLE n 1.092 0.0100 0.991 0.0105 +VW1 C9 H8 SINGLE n 1.085 0.0150 0.943 0.0166 +VW1 N2 H9 SINGLE n 1.013 0.0120 0.887 0.0200 +VW1 N2 H10 SINGLE n 1.013 0.0120 0.887 0.0200 loop_ _chem_comp_angle.comp_id @@ -86,44 +116,44 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VW1 C3 C4 C5 119.776 1.50 -VW1 C3 C4 H5 120.098 1.50 -VW1 C5 C4 H5 120.135 1.50 -VW1 C4 C5 C6 120.226 1.50 -VW1 C4 C5 H6 119.496 1.50 -VW1 C6 C5 H6 120.278 1.50 -VW1 C5 C6 C7 119.972 1.50 -VW1 C5 C6 C8 120.056 1.50 -VW1 C7 C6 C8 119.981 1.50 -VW1 C6 C7 N1 177.968 1.50 -VW1 C6 C8 C9 120.226 1.50 -VW1 C6 C8 H7 120.278 1.50 -VW1 C9 C8 H7 119.496 1.50 -VW1 C2 C10 O2 120.005 2.12 -VW1 C2 C10 N2 116.538 1.98 -VW1 O2 C10 N2 123.457 1.50 -VW1 C2 C1 H1 109.483 1.50 -VW1 C2 C1 H2 109.483 1.50 -VW1 C2 C1 H3 109.483 1.50 -VW1 H1 C1 H2 109.425 1.50 -VW1 H1 C1 H3 109.425 1.50 -VW1 H2 C1 H3 109.425 1.50 -VW1 C1 C2 O1 110.888 3.00 -VW1 C1 C2 C10 110.885 1.50 -VW1 C1 C2 H4 108.783 1.50 -VW1 O1 C2 C10 110.488 3.00 -VW1 O1 C2 H4 109.269 1.50 -VW1 C10 C2 H4 109.194 1.50 -VW1 C2 O1 C3 118.394 1.50 -VW1 O1 C3 C4 120.040 3.00 -VW1 O1 C3 C9 120.040 3.00 -VW1 C4 C3 C9 119.919 1.50 -VW1 C8 C9 C3 119.776 1.50 -VW1 C8 C9 H8 120.135 1.50 -VW1 C3 C9 H8 120.098 1.50 -VW1 C10 N2 H9 120.117 1.50 -VW1 C10 N2 H10 120.117 1.50 -VW1 H9 N2 H10 119.766 2.38 +VW1 C3 C4 C5 119.783 1.50 +VW1 C3 C4 H5 120.087 1.50 +VW1 C5 C4 H5 120.135 1.50 +VW1 C4 C5 C6 120.228 1.50 +VW1 C4 C5 H6 119.511 1.50 +VW1 C6 C5 H6 120.260 1.50 +VW1 C5 C6 C7 119.979 1.50 +VW1 C5 C6 C8 120.042 1.50 +VW1 C7 C6 C8 119.979 1.50 +VW1 C6 C7 N1 180.000 3.00 +VW1 C6 C8 C9 120.228 1.50 +VW1 C6 C8 H7 120.260 1.50 +VW1 C9 C8 H7 119.511 1.50 +VW1 C2 C10 O2 118.961 3.00 +VW1 C2 C10 N2 116.688 3.00 +VW1 O2 C10 N2 124.351 1.50 +VW1 C2 C1 H1 109.483 1.50 +VW1 C2 C1 H2 109.483 1.50 +VW1 C2 C1 H3 109.483 1.50 +VW1 H1 C1 H2 109.425 1.50 +VW1 H1 C1 H3 109.425 1.50 +VW1 H2 C1 H3 109.425 1.50 +VW1 C1 C2 O1 109.914 3.00 +VW1 C1 C2 C10 111.490 1.50 +VW1 C1 C2 H4 107.754 1.52 +VW1 O1 C2 C10 112.664 3.00 +VW1 O1 C2 H4 107.760 1.80 +VW1 C10 C2 H4 108.237 2.01 +VW1 C2 O1 C3 118.591 1.86 +VW1 O1 C3 C4 120.036 3.00 +VW1 O1 C3 C9 120.036 3.00 +VW1 C4 C3 C9 119.928 1.50 +VW1 C8 C9 C3 119.783 1.50 +VW1 C8 C9 H8 120.135 1.50 +VW1 C3 C9 H8 120.087 1.50 +VW1 C10 N2 H9 119.839 2.36 +VW1 C10 N2 H10 119.839 2.36 +VW1 H9 N2 H10 120.323 3.00 loop_ _chem_comp_tor.comp_id @@ -135,18 +165,17 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VW1 const_sp2_sp2_7 O1 C3 C9 C8 180.000 5.0 2 -VW1 const_sp2_sp2_3 O1 C3 C4 C5 180.000 5.0 2 -VW1 const_21 C3 C4 C5 C6 0.000 10.0 2 -VW1 const_18 C4 C5 C6 C7 180.000 10.0 2 -VW1 other_tor_1 N1 C7 C6 C5 90.000 10.0 1 -VW1 const_15 C7 C6 C8 C9 180.000 10.0 2 -VW1 const_sp2_sp2_9 C6 C8 C9 C3 0.000 5.0 2 -VW1 sp2_sp2_3 C2 C10 N2 H9 180.000 5.0 2 -VW1 sp2_sp3_1 O2 C10 C2 C1 0.000 10.0 6 -VW1 sp3_sp3_1 H1 C1 C2 O1 180.000 10.0 3 -VW1 sp3_sp3_10 C1 C2 O1 C3 180.000 10.0 3 -VW1 sp2_sp2_1 C4 C3 O1 C2 180.000 5.0 2 +VW1 const_0 O1 C3 C9 C8 180.000 0.0 1 +VW1 const_1 O1 C3 C4 C5 180.000 0.0 1 +VW1 const_2 C3 C4 C5 C6 0.000 0.0 1 +VW1 const_3 C4 C5 C6 C7 180.000 0.0 1 +VW1 const_4 C7 C6 C8 C9 180.000 0.0 1 +VW1 const_5 C6 C8 C9 C3 0.000 0.0 1 +VW1 sp2_sp2_1 C2 C10 N2 H9 180.000 5.0 2 +VW1 sp2_sp3_1 O2 C10 C2 C1 0.000 20.0 6 +VW1 sp3_sp3_1 H1 C1 C2 O1 180.000 10.0 3 +VW1 sp2_sp3_2 C1 C2 O1 C3 180.000 20.0 3 +VW1 sp2_sp2_2 C4 C3 O1 C2 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -163,26 +192,38 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -VW1 plan-1 C3 0.020 -VW1 plan-1 C4 0.020 -VW1 plan-1 C5 0.020 -VW1 plan-1 C6 0.020 -VW1 plan-1 C7 0.020 -VW1 plan-1 C8 0.020 -VW1 plan-1 C9 0.020 -VW1 plan-1 H5 0.020 -VW1 plan-1 H6 0.020 -VW1 plan-1 H7 0.020 -VW1 plan-1 H8 0.020 -VW1 plan-1 O1 0.020 +VW1 plan-1 C3 0.020 +VW1 plan-1 C4 0.020 +VW1 plan-1 C5 0.020 +VW1 plan-1 C6 0.020 +VW1 plan-1 C7 0.020 +VW1 plan-1 C8 0.020 +VW1 plan-1 C9 0.020 +VW1 plan-1 H5 0.020 +VW1 plan-1 H6 0.020 +VW1 plan-1 H7 0.020 +VW1 plan-1 H8 0.020 +VW1 plan-1 O1 0.020 VW1 plan-2 C10 0.020 -VW1 plan-2 C2 0.020 -VW1 plan-2 N2 0.020 -VW1 plan-2 O2 0.020 +VW1 plan-2 C2 0.020 +VW1 plan-2 N2 0.020 +VW1 plan-2 O2 0.020 VW1 plan-3 C10 0.020 VW1 plan-3 H10 0.020 -VW1 plan-3 H9 0.020 -VW1 plan-3 N2 0.020 +VW1 plan-3 H9 0.020 +VW1 plan-3 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VW1 ring-1 C4 YES +VW1 ring-1 C5 YES +VW1 ring-1 C6 YES +VW1 ring-1 C8 YES +VW1 ring-1 C3 YES +VW1 ring-1 C9 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -190,20 +231,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -VW1 SMILES ACDLabs 12.01 N#Cc1ccc(OC(C(=O)N)C)cc1 -VW1 InChI InChI 1.03 InChI=1S/C10H10N2O2/c1-7(10(12)13)14-9-4-2-8(6-11)3-5-9/h2-5,7H,1H3,(H2,12,13) -VW1 InChIKey InChI 1.03 JHIGQTTZYWLCKT-UHFFFAOYSA-N -VW1 SMILES_CANONICAL CACTVS 3.385 C[C@H](Oc1ccc(cc1)C#N)C(N)=O -VW1 SMILES CACTVS 3.385 C[CH](Oc1ccc(cc1)C#N)C(N)=O -VW1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@@H](C(=O)N)Oc1ccc(cc1)C#N -VW1 SMILES "OpenEye OEToolkits" 2.0.7 CC(C(=O)N)Oc1ccc(cc1)C#N +VW1 SMILES ACDLabs 12.01 "N#Cc1ccc(OC(C(=O)N)C)cc1" +VW1 InChI InChI 1.03 "InChI=1S/C10H10N2O2/c1-7(10(12)13)14-9-4-2-8(6-11)3-5-9/h2-5,7H,1H3,(H2,12,13)" +VW1 InChIKey InChI 1.03 JHIGQTTZYWLCKT-UHFFFAOYSA-N +VW1 SMILES_CANONICAL CACTVS 3.385 "C[C@H](Oc1ccc(cc1)C#N)C(N)=O" +VW1 SMILES CACTVS 3.385 "C[CH](Oc1ccc(cc1)C#N)C(N)=O" +VW1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](C(=O)N)Oc1ccc(cc1)C#N" +VW1 SMILES "OpenEye OEToolkits" 2.0.7 "CC(C(=O)N)Oc1ccc(cc1)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VW1 acedrg 243 "dictionary generator" -VW1 acedrg_database 11 "data source" -VW1 rdkit 2017.03.2 "Chemoinformatics tool" -VW1 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VW1 acedrg 326 "dictionary generator" +VW1 acedrg_database 12 "data source" +VW1 rdkit 2023.03.3 "Chemoinformatics tool" +VW1 servalcat 0.4.120 'optimization tool' diff --git a/w/W2A.cif b/w/W2A.cif index 99b8206af..933763c66 100644 --- a/w/W2A.cif +++ b/w/W2A.cif @@ -7,83 +7,116 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -W2A W2A (2R,3R)-2-methyl-1-(methylsulfonyl)piperidine-3-carbonitrile NON-POLYMER 27 13 . +W2A W2A "(2R,3R)-2-methyl-1-(methylsulfonyl)piperidine-3-carbonitrile" NON-POLYMER 27 13 . data_comp_W2A loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -W2A N1 N NSP 0 19.652 27.716 2.513 -W2A C4 C CH2 0 22.507 28.938 6.305 -W2A C5 C CH2 0 22.001 28.515 4.927 -W2A C6 C CH1 0 20.481 28.480 4.881 -W2A C7 C CSP 0 20.012 28.020 3.561 -W2A C1 C CH1 0 19.892 27.608 6.001 -W2A C C CH3 0 20.049 26.106 5.781 -W2A C3 C CH2 0 21.926 28.052 7.391 -W2A N N NT 0 20.459 28.047 7.303 -W2A S S S3 0 19.635 27.793 8.700 -W2A O O O 0 18.269 27.532 8.375 -W2A O1 O O 0 19.917 28.906 9.549 -W2A C2 C CH3 0 20.290 26.356 9.459 -W2A H1 H H 0 23.485 28.878 6.332 -W2A H2 H H 0 22.251 29.869 6.481 -W2A H3 H H 0 22.330 29.146 4.251 -W2A H4 H H 0 22.355 27.627 4.707 -W2A H5 H H 0 20.159 29.397 5.001 -W2A H6 H H 0 18.923 27.801 6.023 -W2A H7 H H 0 20.037 25.645 6.635 -W2A H8 H H 0 20.889 25.924 5.332 -W2A H9 H H 0 19.316 25.781 5.233 -W2A H10 H H 0 22.204 28.378 8.265 -W2A H11 H H 0 22.260 27.144 7.292 -W2A H12 H H 0 20.802 26.612 10.238 -W2A H13 H H 0 20.862 25.891 8.833 -W2A H14 H H 0 19.562 25.777 9.724 +W2A N1 N1 N NSP 0 19.786 27.840 2.424 +W2A C4 C1 C CH2 0 22.510 29.013 6.359 +W2A C5 C2 C CH2 0 22.021 28.641 4.961 +W2A C6 C3 C CH1 0 20.484 28.504 4.859 +W2A C7 C4 C CSP 0 20.090 28.129 3.485 +W2A C1 C5 C CH1 0 19.897 27.559 5.934 +W2A C C6 C CH3 0 20.006 26.044 5.697 +W2A C3 C7 C CH2 0 21.933 28.083 7.415 +W2A N N2 N N30 0 20.454 27.944 7.293 +W2A S S1 S S3 0 19.562 27.746 8.693 +W2A O O1 O O 0 18.179 27.573 8.355 +W2A O1 O2 O O 0 19.887 28.841 9.558 +W2A C2 C8 C CH3 0 20.077 26.271 9.501 +W2A H1 H1 H H 0 22.246 29.935 6.565 +W2A H2 H2 H H 0 23.489 28.962 6.389 +W2A H3 H3 H H 0 22.309 29.330 4.324 +W2A H4 H4 H H 0 22.431 27.791 4.687 +W2A H5 H5 H H 0 20.113 29.411 5.010 +W2A H6 H6 H H 0 18.929 27.763 5.962 +W2A H7 H7 H H 0 19.674 25.570 6.479 +W2A H8 H8 H H 0 20.935 25.802 5.544 +W2A H9 H9 H H 0 19.475 25.794 4.923 +W2A H10 H10 H H 0 22.158 28.432 8.301 +W2A H11 H11 H H 0 22.350 27.200 7.332 +W2A H12 H12 H H 0 20.995 26.368 9.797 +W2A H13 H13 H H 0 20.012 25.526 8.882 +W2A H14 H14 H H 0 19.504 26.107 10.267 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +W2A N1 N(CC[6]) +W2A C4 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<2>,1|C<4>,1|H<1>,1|S<4>} +W2A C5 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,1|N<3>,3|H<1>} +W2A C6 C[6](C[6]C[6]HH)(C[6]N[6]CH)(CN)(H){1|C<4>,1|S<4>,2|H<1>} +W2A C7 C(C[6]C[6]2H)(N) +W2A C1 C[6](C[6]C[6]CH)(N[6]C[6]S)(CH3)(H){1|C<4>,4|H<1>} +W2A C C(C[6]C[6]N[6]H)(H)3 +W2A C3 C[6](C[6]C[6]HH)(N[6]C[6]S)(H)2{2|C<4>,3|H<1>} +W2A N N[6](C[6]C[6]CH)(C[6]C[6]HH)(SCOO){1|C<2>,1|C<4>,3|H<1>} +W2A S S(N[6]C[6]2)(CH3)(O)2 +W2A O O(SN[6]CO) +W2A O1 O(SN[6]CO) +W2A C2 C(SN[6]OO)(H)3 +W2A H1 H(C[6]C[6]2H) +W2A H2 H(C[6]C[6]2H) +W2A H3 H(C[6]C[6]2H) +W2A H4 H(C[6]C[6]2H) +W2A H5 H(C[6]C[6]2C) +W2A H6 H(C[6]C[6]N[6]C) +W2A H7 H(CC[6]HH) +W2A H8 H(CC[6]HH) +W2A H9 H(CC[6]HH) +W2A H10 H(C[6]C[6]N[6]H) +W2A H11 H(C[6]C[6]N[6]H) +W2A H12 H(CHHS) +W2A H13 H(CHHS) +W2A H14 H(CHHS) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -W2A N1 C7 TRIPLE n 1.149 0.0200 1.149 0.0200 -W2A C6 C7 SINGLE n 1.473 0.0100 1.473 0.0100 -W2A C5 C6 SINGLE n 1.518 0.0129 1.518 0.0129 -W2A C6 C1 SINGLE n 1.532 0.0100 1.532 0.0100 -W2A C4 C5 SINGLE n 1.527 0.0100 1.527 0.0100 -W2A C1 C SINGLE n 1.523 0.0100 1.523 0.0100 -W2A C1 N SINGLE n 1.479 0.0104 1.479 0.0104 -W2A C4 C3 SINGLE n 1.516 0.0100 1.516 0.0100 -W2A C3 N SINGLE n 1.464 0.0103 1.464 0.0103 -W2A N S SINGLE n 1.635 0.0101 1.635 0.0101 -W2A S O DOUBLE n 1.428 0.0100 1.428 0.0100 -W2A S O1 DOUBLE n 1.428 0.0100 1.428 0.0100 -W2A S C2 SINGLE n 1.751 0.0100 1.751 0.0100 -W2A C4 H1 SINGLE n 1.089 0.0100 0.981 0.0134 -W2A C4 H2 SINGLE n 1.089 0.0100 0.981 0.0134 -W2A C5 H3 SINGLE n 1.089 0.0100 0.981 0.0144 -W2A C5 H4 SINGLE n 1.089 0.0100 0.981 0.0144 -W2A C6 H5 SINGLE n 1.089 0.0100 0.980 0.0200 -W2A C1 H6 SINGLE n 1.089 0.0100 0.989 0.0126 -W2A C H7 SINGLE n 1.089 0.0100 0.971 0.0171 -W2A C H8 SINGLE n 1.089 0.0100 0.971 0.0171 -W2A C H9 SINGLE n 1.089 0.0100 0.971 0.0171 -W2A C3 H10 SINGLE n 1.089 0.0100 0.973 0.0120 -W2A C3 H11 SINGLE n 1.089 0.0100 0.973 0.0120 -W2A C2 H12 SINGLE n 1.089 0.0100 0.967 0.0126 -W2A C2 H13 SINGLE n 1.089 0.0100 0.967 0.0126 -W2A C2 H14 SINGLE n 1.089 0.0100 0.967 0.0126 +W2A N1 C7 TRIPLE n 1.141 0.0100 1.141 0.0100 +W2A C6 C7 SINGLE n 1.475 0.0100 1.475 0.0100 +W2A C5 C6 SINGLE n 1.541 0.0100 1.541 0.0100 +W2A C6 C1 SINGLE n 1.534 0.0102 1.534 0.0102 +W2A C4 C5 SINGLE n 1.523 0.0100 1.523 0.0100 +W2A C1 C SINGLE n 1.520 0.0162 1.520 0.0162 +W2A C1 N SINGLE n 1.480 0.0163 1.480 0.0163 +W2A C4 C3 SINGLE n 1.516 0.0100 1.516 0.0100 +W2A C3 N SINGLE n 1.465 0.0142 1.465 0.0142 +W2A N S SINGLE n 1.632 0.0200 1.632 0.0200 +W2A S O DOUBLE n 1.433 0.0100 1.433 0.0100 +W2A S O1 DOUBLE n 1.433 0.0100 1.433 0.0100 +W2A S C2 SINGLE n 1.757 0.0100 1.757 0.0100 +W2A C4 H1 SINGLE n 1.092 0.0100 0.981 0.0167 +W2A C4 H2 SINGLE n 1.092 0.0100 0.981 0.0167 +W2A C5 H3 SINGLE n 1.092 0.0100 0.982 0.0150 +W2A C5 H4 SINGLE n 1.092 0.0100 0.982 0.0150 +W2A C6 H5 SINGLE n 1.092 0.0100 0.991 0.0200 +W2A C1 H6 SINGLE n 1.092 0.0100 0.990 0.0131 +W2A C H7 SINGLE n 1.092 0.0100 0.972 0.0143 +W2A C H8 SINGLE n 1.092 0.0100 0.972 0.0143 +W2A C H9 SINGLE n 1.092 0.0100 0.972 0.0143 +W2A C3 H10 SINGLE n 1.092 0.0100 0.979 0.0159 +W2A C3 H11 SINGLE n 1.092 0.0100 0.979 0.0159 +W2A C2 H12 SINGLE n 1.092 0.0100 0.970 0.0200 +W2A C2 H13 SINGLE n 1.092 0.0100 0.970 0.0200 +W2A C2 H14 SINGLE n 1.092 0.0100 0.970 0.0200 loop_ _chem_comp_angle.comp_id @@ -92,58 +125,58 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -W2A C5 C4 C3 110.340 1.50 -W2A C5 C4 H1 109.500 1.50 -W2A C5 C4 H2 109.500 1.50 -W2A C3 C4 H1 108.748 1.57 -W2A C3 C4 H2 108.748 1.57 -W2A H1 C4 H2 108.022 1.50 -W2A C6 C5 C4 111.383 1.50 -W2A C6 C5 H3 109.246 1.50 -W2A C6 C5 H4 109.246 1.50 -W2A C4 C5 H3 109.433 1.50 -W2A C4 C5 H4 109.433 1.50 -W2A H3 C5 H4 107.919 1.50 -W2A C7 C6 C5 110.604 1.50 -W2A C7 C6 C1 109.549 1.94 -W2A C7 C6 H5 107.673 1.50 -W2A C5 C6 C1 111.124 1.57 -W2A C5 C6 H5 108.054 1.50 -W2A C1 C6 H5 108.835 1.50 -W2A N1 C7 C6 177.116 1.87 -W2A C6 C1 C 113.228 1.84 -W2A C6 C1 N 109.090 2.13 -W2A C6 C1 H6 107.371 1.50 -W2A C C1 N 111.453 2.91 -W2A C C1 H6 107.784 1.50 -W2A N C1 H6 107.178 1.50 -W2A C1 C H7 109.555 1.50 -W2A C1 C H8 109.555 1.50 -W2A C1 C H9 109.555 1.50 -W2A H7 C H8 109.356 1.50 -W2A H7 C H9 109.356 1.50 -W2A H8 C H9 109.356 1.50 -W2A C4 C3 N 109.609 1.50 -W2A C4 C3 H10 110.153 1.53 -W2A C4 C3 H11 110.153 1.53 -W2A N C3 H10 109.668 1.50 -W2A N C3 H11 109.668 1.50 -W2A H10 C3 H11 108.044 1.50 -W2A C1 N C3 115.968 1.50 -W2A C1 N S 117.823 2.12 -W2A C3 N S 117.111 2.28 -W2A N S O 106.878 1.50 -W2A N S O1 106.878 1.50 -W2A N S C2 107.070 1.78 -W2A O S O1 118.311 1.50 -W2A O S C2 108.236 1.50 -W2A O1 S C2 108.236 1.50 -W2A S C2 H12 109.337 1.50 -W2A S C2 H13 109.337 1.50 -W2A S C2 H14 109.337 1.50 -W2A H12 C2 H13 109.719 1.50 -W2A H12 C2 H14 109.719 1.50 -W2A H13 C2 H14 109.719 1.50 +W2A C5 C4 C3 110.289 1.78 +W2A C5 C4 H1 109.441 1.50 +W2A C5 C4 H2 109.441 1.50 +W2A C3 C4 H1 108.834 2.31 +W2A C3 C4 H2 108.834 2.31 +W2A H1 C4 H2 107.996 1.76 +W2A C6 C5 C4 111.291 3.00 +W2A C6 C5 H3 108.825 3.00 +W2A C6 C5 H4 108.825 3.00 +W2A C4 C5 H3 109.443 1.50 +W2A C4 C5 H4 109.443 1.50 +W2A H3 C5 H4 107.916 1.50 +W2A C7 C6 C5 111.049 1.50 +W2A C7 C6 C1 109.580 3.00 +W2A C7 C6 H5 107.981 2.26 +W2A C5 C6 C1 111.849 1.50 +W2A C5 C6 H5 109.159 3.00 +W2A C1 C6 H5 108.933 1.50 +W2A N1 C7 C6 180.000 3.00 +W2A C6 C1 C 113.405 3.00 +W2A C6 C1 N 109.471 3.00 +W2A C6 C1 H6 107.522 1.50 +W2A C C1 N 111.234 2.00 +W2A C C1 H6 107.864 1.50 +W2A N C1 H6 107.486 1.50 +W2A C1 C H7 109.472 1.50 +W2A C1 C H8 109.472 1.50 +W2A C1 C H9 109.472 1.50 +W2A H7 C H8 109.376 1.50 +W2A H7 C H9 109.376 1.50 +W2A H8 C H9 109.376 1.50 +W2A C4 C3 N 109.568 2.48 +W2A C4 C3 H10 110.072 2.02 +W2A C4 C3 H11 110.072 2.02 +W2A N C3 H10 109.688 1.50 +W2A N C3 H11 109.688 1.50 +W2A H10 C3 H11 108.094 1.50 +W2A C1 N C3 115.964 1.50 +W2A C1 N S 117.627 3.00 +W2A C3 N S 116.527 3.00 +W2A N S O 107.358 2.11 +W2A N S O1 107.358 2.11 +W2A N S C2 106.834 3.00 +W2A O S O1 118.411 1.50 +W2A O S C2 108.401 1.50 +W2A O1 S C2 108.401 1.50 +W2A S C2 H12 109.393 1.50 +W2A S C2 H13 109.393 1.50 +W2A S C2 H14 109.393 1.50 +W2A H12 C2 H13 109.613 1.50 +W2A H12 C2 H14 109.613 1.50 +W2A H13 C2 H14 109.613 1.50 loop_ _chem_comp_tor.comp_id @@ -155,15 +188,15 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -W2A sp3_sp3_1 C3 C4 C5 C6 60.000 10.0 3 -W2A sp3_sp3_49 N C3 C4 C5 180.000 10.0 3 -W2A sp3_sp3_11 C4 C5 C6 C7 60.000 10.0 3 -W2A sp3_sp3_23 C C1 C6 C7 60.000 10.0 3 -W2A sp3_sp3_40 H7 C C1 C6 180.000 10.0 3 -W2A sp3_sp3_31 C C1 N S -60.000 10.0 3 -W2A sp3_sp3_35 C4 C3 N S 180.000 10.0 3 -W2A sp3_sp3_59 C1 N S O -60.000 10.0 3 -W2A sp3_sp3_64 H12 C2 S O 180.000 10.0 3 +W2A sp3_sp3_1 C3 C4 C5 C6 60.000 10.0 3 +W2A sp3_sp3_2 N C3 C4 C5 180.000 10.0 3 +W2A sp3_sp3_3 C4 C5 C6 C7 60.000 10.0 3 +W2A sp3_sp3_4 C C1 C6 C7 60.000 10.0 3 +W2A sp3_sp3_5 H7 C C1 C6 180.000 10.0 3 +W2A sp3_sp3_6 C C1 N S -60.000 10.0 3 +W2A sp3_sp3_7 C4 C3 N S 180.000 10.0 3 +W2A sp3_sp3_8 C1 N S O 180.000 10.0 3 +W2A sp3_sp3_9 H12 C2 S O 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -174,9 +207,21 @@ _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign W2A chir_1 C6 C7 C1 C5 negative -W2A chir_2 C1 N C6 C negative -W2A chir_3 N S C1 C3 positive -W2A chir_4 S O O1 N both +W2A chir_2 C1 N C6 C negative +W2A chir_3 N S C1 C3 both +W2A chir_4 S O O1 N both + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +W2A ring-1 C4 NO +W2A ring-1 C5 NO +W2A ring-1 C6 NO +W2A ring-1 C1 NO +W2A ring-1 C3 NO +W2A ring-1 N NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -184,20 +229,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -W2A SMILES ACDLabs 12.01 N#CC1CCCN(C1C)S(=O)(C)=O -W2A InChI InChI 1.03 InChI=1S/C8H14N2O2S/c1-7-8(6-9)4-3-5-10(7)13(2,11)12/h7-8H,3-5H2,1-2H3/t7-,8+/m1/s1 -W2A InChIKey InChI 1.03 FANJRWOXJRSBJO-SFYZADRCSA-N -W2A SMILES_CANONICAL CACTVS 3.385 C[C@@H]1[C@@H](CCCN1[S](C)(=O)=O)C#N -W2A SMILES CACTVS 3.385 C[CH]1[CH](CCCN1[S](C)(=O)=O)C#N -W2A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@@H]1[C@@H](CCCN1S(=O)(=O)C)C#N -W2A SMILES "OpenEye OEToolkits" 2.0.7 CC1C(CCCN1S(=O)(=O)C)C#N +W2A SMILES ACDLabs 12.01 "N#CC1CCCN(C1C)S(=O)(C)=O" +W2A InChI InChI 1.03 "InChI=1S/C8H14N2O2S/c1-7-8(6-9)4-3-5-10(7)13(2,11)12/h7-8H,3-5H2,1-2H3/t7-,8+/m1/s1" +W2A InChIKey InChI 1.03 FANJRWOXJRSBJO-SFYZADRCSA-N +W2A SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1[C@@H](CCCN1[S](C)(=O)=O)C#N" +W2A SMILES CACTVS 3.385 "C[CH]1[CH](CCCN1[S](C)(=O)=O)C#N" +W2A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1[C@@H](CCCN1S(=O)(=O)C)C#N" +W2A SMILES "OpenEye OEToolkits" 2.0.7 "CC1C(CCCN1S(=O)(=O)C)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -W2A acedrg 243 "dictionary generator" -W2A acedrg_database 11 "data source" -W2A rdkit 2017.03.2 "Chemoinformatics tool" -W2A refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +W2A acedrg 326 "dictionary generator" +W2A acedrg_database 12 "data source" +W2A rdkit 2023.03.3 "Chemoinformatics tool" +W2A servalcat 0.4.120 'optimization tool' diff --git a/w/W2C.cif b/w/W2C.cif index 0b5432d11..c726c15e7 100644 --- a/w/W2C.cif +++ b/w/W2C.cif @@ -7,135 +7,193 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -W2C W2C (2S,4S)-N-[(2S)-1-azanylidene-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-oxidanyl-piperidine-2-carboxamide NON-POLYMER 52 28 . +W2C W2C "(2S,4S)-N-[(2S)-1-azanylidene-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-oxidanyl-piperidine-2-carboxamide" NON-POLYMER 52 28 . data_comp_W2C loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -W2C C27 C CSP 0 24.543 75.671 35.945 -W2C C9 C C1 0 35.270 73.079 41.193 -W2C C23 C CR16 0 26.963 76.072 35.941 -W2C C25 C CR16 0 26.062 74.312 37.310 -W2C C22 C CR16 0 28.236 75.758 36.386 -W2C C26 C CR16 0 27.339 74.006 37.747 -W2C C2 C CR16 0 30.681 75.379 38.240 -W2C C4 C CR16 0 30.288 73.073 37.772 -W2C C1 C CR16 0 31.957 75.066 38.688 -W2C C5 C CR16 0 31.565 72.767 38.223 -W2C C24 C CR6 0 25.871 75.348 36.404 -W2C C21 C CR6 0 28.452 74.719 37.294 -W2C C3 C CR6 0 29.820 74.387 37.771 -W2C C6 C CR6 0 32.424 73.758 38.682 -W2C C12 C C 0 31.783 73.293 41.989 -W2C C17 C CH2 0 28.191 74.967 43.696 -W2C C15 C CH2 0 30.540 74.153 44.034 -W2C C18 C CH2 0 28.480 75.158 42.223 -W2C C14 C CH1 0 30.793 74.334 42.531 -W2C C16 C CH1 0 29.450 75.092 44.530 -W2C C7 C CH2 0 33.808 73.424 39.182 -W2C C8 C CH1 0 33.853 72.975 40.653 -W2C N28 N NSP 0 23.469 75.944 35.639 -W2C N10 N NH1 0 36.260 72.420 40.697 -W2C N19 N NT1 0 29.531 74.230 41.759 -W2C N11 N NH1 0 32.942 73.760 41.479 -W2C O13 O O 0 31.477 72.096 41.965 -W2C O20 O OH1 0 29.937 76.435 44.476 -W2C H9 H H 0 35.409 73.654 41.921 -W2C H23 H H 0 26.842 76.776 35.328 -W2C H25 H H 0 25.328 73.816 37.628 -W2C H22 H H 0 28.977 76.257 36.065 -W2C H26 H H 0 27.462 73.297 38.366 -W2C H2 H H 0 30.392 76.276 38.251 -W2C H4 H H 0 29.728 72.381 37.462 -W2C H1 H H 0 32.520 75.756 38.999 -W2C H5 H H 0 31.858 71.871 38.213 -W2C H171 H H 0 27.534 75.645 43.994 -W2C H172 H H 0 27.792 74.073 43.841 -W2C H151 H H 0 31.368 74.329 44.527 -W2C H152 H H 0 30.275 73.226 44.211 -W2C H181 H H 0 27.651 75.002 41.706 -W2C H182 H H 0 28.770 76.091 42.066 -W2C H14 H H 0 31.173 75.240 42.382 -W2C H16 H H 0 29.232 74.870 45.474 -W2C H71C H H 0 34.380 74.214 39.076 -W2C H72C H H 0 34.181 72.710 38.624 -W2C H8 H H 0 33.589 72.026 40.691 -W2C H10 H H 0 37.026 72.589 41.123 -W2C H19 H H 0 29.701 74.392 40.897 -W2C H11 H H 0 33.167 74.578 41.667 -W2C H20 H H 0 30.520 76.536 45.073 +W2C C27 C27 C CSP 0 24.384 75.703 36.438 +W2C C9 C9 C C1 0 35.430 73.071 41.158 +W2C C23 C23 C CR16 0 26.707 76.370 36.838 +W2C C25 C25 C CR16 0 26.086 74.079 37.117 +W2C C22 C22 C CR16 0 28.004 76.055 37.194 +W2C C26 C26 C CR16 0 27.386 73.776 37.468 +W2C C2 C2 C CR16 0 30.751 75.386 38.276 +W2C C4 C4 C CR16 0 30.281 73.075 37.964 +W2C C1 C1 C CR16 0 32.035 75.063 38.683 +W2C C5 C5 C CR16 0 31.569 72.763 38.366 +W2C C24 C24 C CR6 0 25.740 75.381 36.801 +W2C C21 C21 C CR6 0 28.404 74.742 37.490 +W2C C3 C3 C CR6 0 29.814 74.401 37.912 +W2C C6 C6 C CR6 0 32.477 73.748 38.728 +W2C C12 C12 C C 0 31.934 73.196 42.037 +W2C C17 C17 C CH2 0 28.147 75.065 43.314 +W2C C15 C15 C CH2 0 30.430 74.123 43.919 +W2C C18 C18 C CH2 0 28.585 75.072 41.844 +W2C C14 C14 C CH1 0 30.861 74.213 42.445 +W2C C16 C16 C CH1 0 29.333 75.129 44.273 +W2C C7 C7 C CH2 0 33.879 73.403 39.183 +W2C C8 C8 C CH1 0 33.994 72.950 40.659 +W2C N28 N28 N NSP 0 23.307 75.958 36.153 +W2C N10 N10 N N21 0 36.156 72.020 41.469 +W2C N19 N19 N N31 0 29.666 74.083 41.599 +W2C N11 N11 N NH1 0 33.087 73.695 41.529 +W2C O13 O13 O O 0 31.651 71.993 42.080 +W2C O20 O20 O OH1 0 29.849 76.467 44.296 +W2C H9 H9 H H 0 35.801 73.935 41.242 +W2C H23 H23 H H 0 26.484 77.260 36.624 +W2C H25 H25 H H 0 25.436 73.396 37.096 +W2C H22 H22 H H 0 28.643 76.751 37.200 +W2C H26 H26 H H 0 27.589 72.877 37.680 +W2C H2 H2 H H 0 30.501 76.293 38.275 +W2C H4 H4 H H 0 29.708 72.368 37.727 +W2C H1 H1 H H 0 32.628 75.756 38.929 +W2C H5 H5 H H 0 31.838 71.858 38.391 +W2C H171 H171 H H 0 27.629 74.243 43.501 +W2C H172 H172 H H 0 27.556 75.841 43.486 +W2C H151 H151 H H 0 31.209 74.283 44.491 +W2C H152 H152 H H 0 30.107 73.216 44.103 +W2C H181 H181 H H 0 28.902 75.979 41.601 +W2C H182 H182 H H 0 27.806 74.855 41.272 +W2C H14 H14 H H 0 31.234 75.119 42.296 +W2C H16 H16 H H 0 28.984 74.914 45.179 +W2C H71C H71C H H 0 34.455 74.183 39.046 +W2C H72C H72C H H 0 34.225 72.687 38.612 +W2C H8 H8 H H 0 33.755 71.989 40.699 +W2C H10 H10 H H 0 36.981 72.132 41.754 +W2C H19 H19 H H 0 29.907 74.111 40.717 +W2C H11 H11 H H 0 33.328 74.504 41.737 +W2C H20 H20 H H 0 30.392 76.564 44.933 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +W2C C27 C(C[6a]C[6a]2)(N) +W2C C9 C(CCHN)(NH)(H) +W2C C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +W2C C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +W2C C22 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +W2C C26 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +W2C C2 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +W2C C4 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +W2C C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +W2C C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +W2C C24 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +W2C C21 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +W2C C3 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +W2C C6 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +W2C C12 C(C[6]C[6]N[6]H)(NCH)(O) +W2C C17 C[6](C[6]C[6]HO)(C[6]N[6]HH)(H)2{1|C<4>,3|H<1>} +W2C C15 C[6](C[6]C[6]HO)(C[6]N[6]CH)(H)2{1|C<4>,3|H<1>} +W2C C18 C[6](C[6]C[6]HH)(N[6]C[6]H)(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>} +W2C C14 C[6](C[6]C[6]HH)(N[6]C[6]H)(CNO)(H){1|C<4>,1|O<2>,3|H<1>} +W2C C16 C[6](C[6]C[6]HH)2(OH)(H){1|C<3>,1|N<3>,3|H<1>} +W2C C7 C(C[6a]C[6a]2)(CCHN)(H)2 +W2C C8 C(CC[6a]HH)(CHN)(NCH)(H) +W2C N28 N(CC[6a]) +W2C N10 N(CCH)(H) +W2C N19 N[6](C[6]C[6]CH)(C[6]C[6]HH)(H){1|C<4>,4|H<1>} +W2C N11 N(CC[6]O)(CCCH)(H) +W2C O13 O(CC[6]N) +W2C O20 O(C[6]C[6]2H)(H) +W2C H9 H(CCN) +W2C H23 H(C[6a]C[6a]2) +W2C H25 H(C[6a]C[6a]2) +W2C H22 H(C[6a]C[6a]2) +W2C H26 H(C[6a]C[6a]2) +W2C H2 H(C[6a]C[6a]2) +W2C H4 H(C[6a]C[6a]2) +W2C H1 H(C[6a]C[6a]2) +W2C H5 H(C[6a]C[6a]2) +W2C H171 H(C[6]C[6]2H) +W2C H172 H(C[6]C[6]2H) +W2C H151 H(C[6]C[6]2H) +W2C H152 H(C[6]C[6]2H) +W2C H181 H(C[6]C[6]N[6]H) +W2C H182 H(C[6]C[6]N[6]H) +W2C H14 H(C[6]C[6]N[6]C) +W2C H16 H(C[6]C[6]2O) +W2C H71C H(CC[6a]CH) +W2C H72C H(CC[6a]CH) +W2C H8 H(CCCN) +W2C H10 H(NC) +W2C H19 H(N[6]C[6]2) +W2C H11 H(NCC) +W2C H20 H(OC[6]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -W2C C27 C24 SINGLE n 1.441 0.0112 1.441 0.0112 -W2C C27 N28 TRIPLE n 1.149 0.0200 1.149 0.0200 -W2C C9 C8 SINGLE n 1.520 0.0100 1.520 0.0100 -W2C C9 N10 DOUBLE n 1.288 0.0200 1.288 0.0200 -W2C C23 C22 DOUBLE y 1.381 0.0100 1.381 0.0100 -W2C C23 C24 SINGLE y 1.386 0.0109 1.386 0.0109 -W2C C25 C26 SINGLE y 1.381 0.0100 1.381 0.0100 -W2C C25 C24 DOUBLE y 1.386 0.0109 1.386 0.0109 -W2C C22 C21 SINGLE y 1.393 0.0100 1.393 0.0100 -W2C C26 C21 DOUBLE y 1.393 0.0100 1.393 0.0100 -W2C C2 C1 DOUBLE y 1.385 0.0100 1.385 0.0100 -W2C C2 C3 SINGLE y 1.391 0.0104 1.391 0.0104 -W2C C4 C5 SINGLE y 1.385 0.0100 1.385 0.0100 -W2C C4 C3 DOUBLE y 1.391 0.0104 1.391 0.0104 -W2C C1 C6 SINGLE y 1.385 0.0110 1.385 0.0110 -W2C C5 C6 DOUBLE y 1.385 0.0110 1.385 0.0110 -W2C C21 C3 SINGLE n 1.486 0.0100 1.486 0.0100 -W2C C6 C7 SINGLE n 1.508 0.0100 1.508 0.0100 -W2C C12 C14 SINGLE n 1.527 0.0179 1.527 0.0179 -W2C C12 N11 SINGLE n 1.343 0.0100 1.343 0.0100 -W2C C12 O13 DOUBLE n 1.235 0.0100 1.235 0.0100 -W2C C17 C18 SINGLE n 1.510 0.0144 1.510 0.0144 -W2C C17 C16 SINGLE n 1.513 0.0100 1.513 0.0100 -W2C C15 C14 SINGLE n 1.534 0.0100 1.534 0.0100 -W2C C15 C16 SINGLE n 1.520 0.0100 1.520 0.0100 -W2C C18 N19 SINGLE n 1.475 0.0112 1.475 0.0112 -W2C C14 N19 SINGLE n 1.479 0.0140 1.479 0.0140 -W2C C16 O20 SINGLE n 1.429 0.0133 1.429 0.0133 -W2C C7 C8 SINGLE n 1.536 0.0102 1.536 0.0102 -W2C C8 N11 SINGLE n 1.454 0.0100 1.454 0.0100 -W2C C9 H9 SINGLE n 1.082 0.0130 0.938 0.0120 -W2C C23 H23 SINGLE n 1.082 0.0130 0.941 0.0168 -W2C C25 H25 SINGLE n 1.082 0.0130 0.941 0.0168 -W2C C22 H22 SINGLE n 1.082 0.0130 0.949 0.0126 -W2C C26 H26 SINGLE n 1.082 0.0130 0.949 0.0126 -W2C C2 H2 SINGLE n 1.082 0.0130 0.943 0.0170 -W2C C4 H4 SINGLE n 1.082 0.0130 0.943 0.0170 -W2C C1 H1 SINGLE n 1.082 0.0130 0.943 0.0173 -W2C C5 H5 SINGLE n 1.082 0.0130 0.943 0.0173 -W2C C17 H171 SINGLE n 1.089 0.0100 0.990 0.0100 -W2C C17 H172 SINGLE n 1.089 0.0100 0.990 0.0100 -W2C C15 H151 SINGLE n 1.089 0.0100 0.980 0.0100 -W2C C15 H152 SINGLE n 1.089 0.0100 0.980 0.0100 -W2C C18 H181 SINGLE n 1.089 0.0100 0.990 0.0100 -W2C C18 H182 SINGLE n 1.089 0.0100 0.990 0.0100 -W2C C14 H14 SINGLE n 1.089 0.0100 0.994 0.0120 -W2C C16 H16 SINGLE n 1.089 0.0100 0.994 0.0100 -W2C C7 H71C SINGLE n 1.089 0.0100 0.980 0.0164 -W2C C7 H72C SINGLE n 1.089 0.0100 0.980 0.0164 -W2C C8 H8 SINGLE n 1.089 0.0100 0.987 0.0159 -W2C N10 H10 SINGLE n 1.016 0.0100 0.892 0.0200 -W2C N19 H19 SINGLE n 1.036 0.0160 0.892 0.0200 -W2C N11 H11 SINGLE n 1.016 0.0100 0.869 0.0200 -W2C O20 H20 SINGLE n 0.970 0.0120 0.841 0.0200 +W2C C27 C24 SINGLE n 1.440 0.0107 1.440 0.0107 +W2C C27 N28 TRIPLE n 1.143 0.0104 1.143 0.0104 +W2C C9 C8 SINGLE n 1.521 0.0129 1.521 0.0129 +W2C C9 N10 DOUBLE n 1.314 0.0200 1.314 0.0200 +W2C C23 C22 DOUBLE y 1.381 0.0100 1.381 0.0100 +W2C C23 C24 SINGLE y 1.388 0.0115 1.388 0.0115 +W2C C25 C26 SINGLE y 1.381 0.0100 1.381 0.0100 +W2C C25 C24 DOUBLE y 1.388 0.0115 1.388 0.0115 +W2C C22 C21 SINGLE y 1.394 0.0100 1.394 0.0100 +W2C C26 C21 DOUBLE y 1.394 0.0100 1.394 0.0100 +W2C C2 C1 DOUBLE y 1.385 0.0100 1.385 0.0100 +W2C C2 C3 SINGLE y 1.393 0.0121 1.393 0.0121 +W2C C4 C5 SINGLE y 1.385 0.0100 1.385 0.0100 +W2C C4 C3 DOUBLE y 1.393 0.0121 1.393 0.0121 +W2C C1 C6 SINGLE y 1.390 0.0116 1.390 0.0116 +W2C C5 C6 DOUBLE y 1.390 0.0116 1.390 0.0116 +W2C C21 C3 SINGLE n 1.486 0.0108 1.486 0.0108 +W2C C6 C7 SINGLE n 1.509 0.0100 1.509 0.0100 +W2C C12 C14 SINGLE n 1.528 0.0100 1.528 0.0100 +W2C C12 N11 SINGLE n 1.340 0.0115 1.340 0.0115 +W2C C12 O13 DOUBLE n 1.234 0.0100 1.234 0.0100 +W2C C17 C18 SINGLE n 1.518 0.0172 1.518 0.0172 +W2C C17 C16 SINGLE n 1.518 0.0100 1.518 0.0100 +W2C C15 C14 SINGLE n 1.532 0.0100 1.532 0.0100 +W2C C15 C16 SINGLE n 1.519 0.0100 1.519 0.0100 +W2C C18 N19 SINGLE n 1.476 0.0134 1.476 0.0134 +W2C C14 N19 SINGLE n 1.465 0.0100 1.465 0.0100 +W2C C16 O20 SINGLE n 1.431 0.0100 1.431 0.0100 +W2C C7 C8 SINGLE n 1.538 0.0126 1.538 0.0126 +W2C C8 N11 SINGLE n 1.453 0.0100 1.453 0.0100 +W2C C9 H9 SINGLE n 1.085 0.0150 0.944 0.0200 +W2C C23 H23 SINGLE n 1.085 0.0150 0.943 0.0163 +W2C C25 H25 SINGLE n 1.085 0.0150 0.943 0.0163 +W2C C22 H22 SINGLE n 1.085 0.0150 0.948 0.0146 +W2C C26 H26 SINGLE n 1.085 0.0150 0.948 0.0146 +W2C C2 H2 SINGLE n 1.085 0.0150 0.944 0.0150 +W2C C4 H4 SINGLE n 1.085 0.0150 0.944 0.0150 +W2C C1 H1 SINGLE n 1.085 0.0150 0.944 0.0143 +W2C C5 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +W2C C17 H171 SINGLE n 1.092 0.0100 0.990 0.0100 +W2C C17 H172 SINGLE n 1.092 0.0100 0.990 0.0100 +W2C C15 H151 SINGLE n 1.092 0.0100 0.980 0.0100 +W2C C15 H152 SINGLE n 1.092 0.0100 0.980 0.0100 +W2C C18 H181 SINGLE n 1.092 0.0100 0.990 0.0100 +W2C C18 H182 SINGLE n 1.092 0.0100 0.990 0.0100 +W2C C14 H14 SINGLE n 1.092 0.0100 0.991 0.0100 +W2C C16 H16 SINGLE n 1.092 0.0100 0.995 0.0153 +W2C C7 H71C SINGLE n 1.092 0.0100 0.979 0.0110 +W2C C7 H72C SINGLE n 1.092 0.0100 0.979 0.0110 +W2C C8 H8 SINGLE n 1.092 0.0100 0.991 0.0200 +W2C N10 H10 SINGLE n 1.013 0.0120 0.880 0.0200 +W2C N19 H19 SINGLE n 1.018 0.0520 0.923 0.0200 +W2C N11 H11 SINGLE n 1.013 0.0120 0.865 0.0200 +W2C O20 H20 SINGLE n 0.972 0.0180 0.840 0.0200 loop_ _chem_comp_angle.comp_id @@ -144,99 +202,99 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -W2C C24 C27 N28 177.968 1.50 -W2C C8 C9 N10 123.044 3.00 -W2C C8 C9 H9 117.095 2.53 -W2C N10 C9 H9 119.861 1.50 -W2C C22 C23 C24 119.849 1.50 -W2C C22 C23 H23 119.770 1.50 -W2C C24 C23 H23 120.380 1.50 -W2C C26 C25 C24 119.849 1.50 -W2C C26 C25 H25 119.770 1.50 -W2C C24 C25 H25 120.380 1.50 -W2C C23 C22 C21 121.265 1.50 -W2C C23 C22 H22 119.360 1.50 -W2C C21 C22 H22 119.375 1.50 -W2C C25 C26 C21 121.265 1.50 -W2C C25 C26 H26 119.360 1.50 -W2C C21 C26 H26 119.375 1.50 -W2C C1 C2 C3 121.077 1.50 -W2C C1 C2 H2 119.454 1.50 -W2C C3 C2 H2 119.469 1.50 -W2C C5 C4 C3 121.077 1.50 -W2C C5 C4 H4 119.454 1.50 -W2C C3 C4 H4 119.469 1.50 -W2C C2 C1 C6 121.286 1.50 -W2C C2 C1 H1 119.389 1.50 -W2C C6 C1 H1 119.324 1.50 -W2C C4 C5 C6 121.286 1.50 -W2C C4 C5 H5 119.389 1.50 -W2C C6 C5 H5 119.324 1.50 -W2C C27 C24 C23 119.997 1.50 -W2C C27 C24 C25 119.997 1.50 -W2C C23 C24 C25 120.007 1.50 -W2C C22 C21 C26 117.764 1.50 -W2C C22 C21 C3 121.118 1.50 -W2C C26 C21 C3 121.118 1.50 -W2C C2 C3 C4 117.575 1.50 -W2C C2 C3 C21 121.213 1.50 -W2C C4 C3 C21 121.213 1.50 -W2C C1 C6 C5 117.699 1.50 -W2C C1 C6 C7 121.150 1.50 -W2C C5 C6 C7 121.150 1.50 -W2C C14 C12 N11 116.683 1.50 -W2C C14 C12 O13 121.607 1.50 -W2C N11 C12 O13 121.711 2.40 -W2C C18 C17 C16 111.257 1.50 -W2C C18 C17 H171 109.562 1.50 -W2C C18 C17 H172 109.562 1.50 -W2C C16 C17 H171 109.359 1.50 -W2C C16 C17 H172 109.359 1.50 -W2C H171 C17 H172 108.000 1.50 -W2C C14 C15 C16 111.124 1.57 -W2C C14 C15 H151 109.356 1.50 -W2C C14 C15 H152 109.356 1.50 -W2C C16 C15 H151 109.304 1.50 -W2C C16 C15 H152 109.304 1.50 -W2C H151 C15 H152 107.836 1.50 -W2C C17 C18 N19 111.116 1.92 -W2C C17 C18 H181 109.271 1.50 -W2C C17 C18 H182 109.271 1.50 -W2C N19 C18 H181 109.570 1.50 -W2C N19 C18 H182 109.570 1.50 -W2C H181 C18 H182 108.210 1.50 -W2C C12 C14 C15 111.788 1.54 -W2C C12 C14 N19 108.833 1.76 -W2C C12 C14 H14 107.955 1.50 -W2C C15 C14 N19 111.108 1.69 -W2C C15 C14 H14 108.538 1.50 -W2C N19 C14 H14 108.275 1.50 -W2C C17 C16 C15 110.953 1.50 -W2C C17 C16 O20 109.852 1.83 -W2C C17 C16 H16 108.906 1.50 -W2C C15 C16 O20 108.854 1.50 -W2C C15 C16 H16 109.261 1.50 -W2C O20 C16 H16 108.828 1.50 -W2C C6 C7 C8 113.420 1.89 -W2C C6 C7 H71C 108.862 1.50 -W2C C6 C7 H72C 108.862 1.50 -W2C C8 C7 H71C 108.793 1.50 -W2C C8 C7 H72C 108.793 1.50 -W2C H71C C7 H72C 107.782 1.50 -W2C C9 C8 C7 110.454 1.88 -W2C C9 C8 N11 110.435 1.50 -W2C C9 C8 H8 107.912 1.50 -W2C C7 C8 N11 111.151 1.50 -W2C C7 C8 H8 108.240 1.50 -W2C N11 C8 H8 108.209 1.50 -W2C C9 N10 H10 112.238 3.00 -W2C C18 N19 C14 111.782 3.00 -W2C C18 N19 H19 109.383 3.00 -W2C C14 N19 H19 108.770 3.00 -W2C C12 N11 C8 122.635 1.50 -W2C C12 N11 H11 118.070 2.35 -W2C C8 N11 H11 119.294 1.91 -W2C C16 O20 H20 108.820 1.99 +W2C C24 C27 N28 180.000 3.00 +W2C C8 C9 N10 121.823 3.00 +W2C C8 C9 H9 118.445 3.00 +W2C N10 C9 H9 119.732 2.31 +W2C C22 C23 C24 119.806 1.50 +W2C C22 C23 H23 119.824 1.50 +W2C C24 C23 H23 120.370 1.50 +W2C C26 C25 C24 119.806 1.50 +W2C C26 C25 H25 119.824 1.50 +W2C C24 C25 H25 120.370 1.50 +W2C C23 C22 C21 121.252 1.50 +W2C C23 C22 H22 119.363 1.50 +W2C C21 C22 H22 119.386 1.50 +W2C C25 C26 C21 121.252 1.50 +W2C C25 C26 H26 119.363 1.50 +W2C C21 C26 H26 119.386 1.50 +W2C C1 C2 C3 121.056 1.50 +W2C C1 C2 H2 119.461 1.50 +W2C C3 C2 H2 119.484 1.50 +W2C C5 C4 C3 121.056 1.50 +W2C C5 C4 H4 119.461 1.50 +W2C C3 C4 H4 119.484 1.50 +W2C C2 C1 C6 121.222 1.50 +W2C C2 C1 H1 119.430 1.50 +W2C C6 C1 H1 119.348 1.50 +W2C C4 C5 C6 121.222 1.50 +W2C C4 C5 H5 119.430 1.50 +W2C C6 C5 H5 119.348 1.50 +W2C C27 C24 C23 119.979 1.50 +W2C C27 C24 C25 119.979 1.50 +W2C C23 C24 C25 120.042 1.50 +W2C C22 C21 C26 117.843 1.50 +W2C C22 C21 C3 121.079 1.50 +W2C C26 C21 C3 121.079 1.50 +W2C C2 C3 C4 117.647 1.50 +W2C C2 C3 C21 121.177 1.50 +W2C C4 C3 C21 121.177 1.50 +W2C C1 C6 C5 117.798 1.50 +W2C C1 C6 C7 121.101 1.50 +W2C C5 C6 C7 121.101 1.50 +W2C C14 C12 N11 116.151 2.27 +W2C C14 C12 O13 121.432 2.23 +W2C N11 C12 O13 122.418 3.00 +W2C C18 C17 C16 110.473 1.50 +W2C C18 C17 H171 109.562 1.50 +W2C C18 C17 H172 109.562 1.50 +W2C C16 C17 H171 108.794 3.00 +W2C C16 C17 H172 108.794 3.00 +W2C H171 C17 H172 107.908 3.00 +W2C C14 C15 C16 110.872 1.50 +W2C C14 C15 H151 109.278 1.50 +W2C C14 C15 H152 109.278 1.50 +W2C C16 C15 H151 109.364 1.50 +W2C C16 C15 H152 109.364 1.50 +W2C H151 C15 H152 107.851 1.50 +W2C C17 C18 N19 111.218 3.00 +W2C C17 C18 H181 109.271 1.50 +W2C C17 C18 H182 109.271 1.50 +W2C N19 C18 H181 109.466 1.50 +W2C N19 C18 H182 109.466 1.50 +W2C H181 C18 H182 108.333 1.56 +W2C C12 C14 C15 111.833 3.00 +W2C C12 C14 N19 111.755 1.50 +W2C C12 C14 H14 108.165 1.50 +W2C C15 C14 N19 111.842 3.00 +W2C C15 C14 H14 108.321 1.50 +W2C N19 C14 H14 108.164 1.50 +W2C C17 C16 C15 110.782 1.50 +W2C C17 C16 O20 110.041 3.00 +W2C C17 C16 H16 108.854 2.55 +W2C C15 C16 O20 109.165 2.72 +W2C C15 C16 H16 109.348 1.50 +W2C O20 C16 H16 108.885 1.50 +W2C C6 C7 C8 113.384 2.65 +W2C C6 C7 H71C 108.859 1.50 +W2C C6 C7 H72C 108.859 1.50 +W2C C8 C7 H71C 108.762 1.50 +W2C C8 C7 H72C 108.762 1.50 +W2C H71C C7 H72C 107.843 2.16 +W2C C9 C8 C7 110.408 3.00 +W2C C9 C8 N11 110.516 3.00 +W2C C9 C8 H8 108.058 2.20 +W2C C7 C8 N11 111.215 1.70 +W2C C7 C8 H8 108.323 1.74 +W2C N11 C8 H8 108.164 1.50 +W2C C9 N10 H10 119.528 3.00 +W2C C18 N19 C14 112.029 3.00 +W2C C18 N19 H19 109.943 3.00 +W2C C14 N19 H19 110.126 3.00 +W2C C12 N11 C8 121.943 1.50 +W2C C12 N11 H11 118.468 3.00 +W2C C8 N11 H11 119.589 3.00 +W2C C16 O20 H20 108.762 3.00 loop_ _chem_comp_tor.comp_id @@ -248,34 +306,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -W2C other_tor_1 N28 C27 C24 C23 90.000 10.0 1 -W2C sp2_sp2_3 C22 C21 C3 C2 180.000 5.0 2 -W2C sp2_sp3_8 C1 C6 C7 C8 -90.000 10.0 6 -W2C sp2_sp3_13 N11 C12 C14 C15 0.000 10.0 6 -W2C sp2_sp2_9 O13 C12 N11 C8 0.000 5.0 2 -W2C sp3_sp3_1 C16 C17 C18 N19 60.000 10.0 3 -W2C sp3_sp3_43 O20 C16 C17 C18 60.000 10.0 3 -W2C sp3_sp3_25 C12 C14 C15 C16 180.000 10.0 3 -W2C sp3_sp3_32 C14 C15 C16 O20 180.000 10.0 3 -W2C sp3_sp3_10 C17 C18 N19 C14 -60.000 10.0 3 -W2C sp3_sp3_18 C12 C14 N19 C18 -60.000 10.0 3 -W2C sp3_sp3_49 C17 C16 O20 H20 180.000 10.0 3 -W2C sp2_sp3_1 N10 C9 C8 C7 0.000 10.0 6 -W2C sp2_sp2_1 C8 C9 N10 H10 180.000 5.0 2 -W2C sp3_sp3_52 C6 C7 C8 C9 180.000 10.0 3 -W2C sp2_sp3_19 C12 N11 C8 C9 0.000 10.0 6 -W2C const_42 C22 C23 C24 C27 180.000 10.0 2 -W2C const_21 C21 C22 C23 C24 0.000 10.0 2 -W2C const_39 C27 C24 C25 C26 180.000 10.0 2 -W2C const_33 C24 C25 C26 C21 0.000 10.0 2 -W2C const_25 C26 C21 C22 C23 0.000 10.0 2 -W2C const_29 C22 C21 C26 C25 0.000 10.0 2 -W2C const_45 C1 C2 C3 C4 0.000 10.0 2 -W2C const_sp2_sp2_1 C6 C1 C2 C3 0.000 5.0 2 -W2C const_17 C2 C3 C4 C5 0.000 10.0 2 -W2C const_13 C3 C4 C5 C6 0.000 10.0 2 -W2C const_sp2_sp2_6 C2 C1 C6 C7 180.000 5.0 2 -W2C const_10 C4 C5 C6 C7 180.000 10.0 2 +W2C sp2_sp2_1 C22 C21 C3 C2 180.000 5.0 2 +W2C sp2_sp3_1 C1 C6 C7 C8 -90.000 20.0 6 +W2C sp2_sp3_2 N11 C12 C14 C15 0.000 20.0 6 +W2C sp2_sp2_2 O13 C12 N11 C8 0.000 5.0 2 +W2C sp3_sp3_1 C16 C17 C18 N19 60.000 10.0 3 +W2C sp3_sp3_2 O20 C16 C17 C18 60.000 10.0 3 +W2C sp3_sp3_3 C12 C14 C15 C16 180.000 10.0 3 +W2C sp3_sp3_4 C14 C15 C16 O20 180.000 10.0 3 +W2C sp3_sp3_5 C17 C18 N19 C14 -60.000 10.0 3 +W2C sp3_sp3_6 C12 C14 N19 C18 -60.000 10.0 3 +W2C sp3_sp3_7 C17 C16 O20 H20 180.000 10.0 3 +W2C sp2_sp3_3 N10 C9 C8 C7 0.000 20.0 6 +W2C sp2_sp2_3 C8 C9 N10 H10 180.000 5.0 2 +W2C sp3_sp3_8 C6 C7 C8 C9 180.000 10.0 3 +W2C sp2_sp3_4 C12 N11 C8 C9 0.000 20.0 6 +W2C const_0 C22 C23 C24 C27 180.000 0.0 1 +W2C const_1 C21 C22 C23 C24 0.000 0.0 1 +W2C const_2 C27 C24 C25 C26 180.000 0.0 1 +W2C const_3 C24 C25 C26 C21 0.000 0.0 1 +W2C const_4 C26 C21 C22 C23 0.000 0.0 1 +W2C const_5 C22 C21 C26 C25 0.000 0.0 1 +W2C const_6 C1 C2 C3 C4 0.000 0.0 1 +W2C const_7 C6 C1 C2 C3 0.000 0.0 1 +W2C const_8 C2 C3 C4 C5 0.000 0.0 1 +W2C const_9 C3 C4 C5 C6 0.000 0.0 1 +W2C const_10 C2 C1 C6 C7 180.000 0.0 1 +W2C const_11 C4 C5 C6 C7 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -287,7 +344,7 @@ _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign W2C chir_1 C14 N19 C12 C15 positive W2C chir_2 C16 O20 C15 C17 positive -W2C chir_3 C8 N11 C9 C7 positive +W2C chir_3 C8 N11 C9 C7 positive W2C chir_4 N19 C14 C18 H19 both loop_ @@ -302,56 +359,80 @@ W2C plan-1 C24 0.020 W2C plan-1 C25 0.020 W2C plan-1 C26 0.020 W2C plan-1 C27 0.020 -W2C plan-1 C3 0.020 +W2C plan-1 C3 0.020 W2C plan-1 H22 0.020 W2C plan-1 H23 0.020 W2C plan-1 H25 0.020 W2C plan-1 H26 0.020 -W2C plan-2 C1 0.020 -W2C plan-2 C2 0.020 +W2C plan-2 C1 0.020 +W2C plan-2 C2 0.020 W2C plan-2 C21 0.020 -W2C plan-2 C3 0.020 -W2C plan-2 C4 0.020 -W2C plan-2 C5 0.020 -W2C plan-2 C6 0.020 -W2C plan-2 C7 0.020 -W2C plan-2 H1 0.020 -W2C plan-2 H2 0.020 -W2C plan-2 H4 0.020 -W2C plan-2 H5 0.020 -W2C plan-3 C8 0.020 -W2C plan-3 C9 0.020 -W2C plan-3 H9 0.020 +W2C plan-2 C3 0.020 +W2C plan-2 C4 0.020 +W2C plan-2 C5 0.020 +W2C plan-2 C6 0.020 +W2C plan-2 C7 0.020 +W2C plan-2 H1 0.020 +W2C plan-2 H2 0.020 +W2C plan-2 H4 0.020 +W2C plan-2 H5 0.020 +W2C plan-3 C8 0.020 +W2C plan-3 C9 0.020 +W2C plan-3 H9 0.020 W2C plan-3 N10 0.020 W2C plan-4 C12 0.020 W2C plan-4 C14 0.020 W2C plan-4 N11 0.020 W2C plan-4 O13 0.020 W2C plan-5 C12 0.020 -W2C plan-5 C8 0.020 +W2C plan-5 C8 0.020 W2C plan-5 H11 0.020 W2C plan-5 N11 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +W2C ring-1 C23 YES +W2C ring-1 C25 YES +W2C ring-1 C22 YES +W2C ring-1 C26 YES +W2C ring-1 C24 YES +W2C ring-1 C21 YES +W2C ring-2 C2 YES +W2C ring-2 C4 YES +W2C ring-2 C1 YES +W2C ring-2 C5 YES +W2C ring-2 C3 YES +W2C ring-2 C6 YES +W2C ring-3 C17 NO +W2C ring-3 C15 NO +W2C ring-3 C18 NO +W2C ring-3 C14 NO +W2C ring-3 C16 NO +W2C ring-3 N19 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -W2C SMILES ACDLabs 12.01 O=C(NC(C=[N@H])Cc2ccc(c1ccc(C#N)cc1)cc2)C3NCCC(O)C3 -W2C InChI InChI 1.03 InChI=1S/C22H24N4O2/c23-13-16-3-7-18(8-4-16)17-5-1-15(2-6-17)11-19(14-24)26-22(28)21-12-20(27)9-10-25-21/h1-8,14,19-21,24-25,27H,9-12H2,(H,26,28)/b24-14+/t19-,20-,21-/m0/s1 -W2C InChIKey InChI 1.03 IOCQAXABAZCRSK-QCXLXSPFSA-N -W2C SMILES_CANONICAL CACTVS 3.385 O[C@H]1CCN[C@@H](C1)C(=O)N[C@@H](Cc2ccc(cc2)c3ccc(cc3)C#N)C=N -W2C SMILES CACTVS 3.385 O[CH]1CCN[CH](C1)C(=O)N[CH](Cc2ccc(cc2)c3ccc(cc3)C#N)C=N +W2C SMILES ACDLabs 12.01 "O=C(NC(C=[N@H])Cc2ccc(c1ccc(C#N)cc1)cc2)C3NCCC(O)C3" +W2C InChI InChI 1.03 "InChI=1S/C22H24N4O2/c23-13-16-3-7-18(8-4-16)17-5-1-15(2-6-17)11-19(14-24)26-22(28)21-12-20(27)9-10-25-21/h1-8,14,19-21,24-25,27H,9-12H2,(H,26,28)/b24-14+/t19-,20-,21-/m0/s1" +W2C InChIKey InChI 1.03 IOCQAXABAZCRSK-QCXLXSPFSA-N +W2C SMILES_CANONICAL CACTVS 3.385 "O[C@H]1CCN[C@@H](C1)C(=O)N[C@@H](Cc2ccc(cc2)c3ccc(cc3)C#N)C=N" +W2C SMILES CACTVS 3.385 "O[CH]1CCN[CH](C1)C(=O)N[CH](Cc2ccc(cc2)c3ccc(cc3)C#N)C=N" W2C SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[H]/N=C/[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C@@H]3C[C@H](CCN3)O" -W2C SMILES "OpenEye OEToolkits" 1.9.2 c1cc(ccc1CC(C=N)NC(=O)C2CC(CCN2)O)c3ccc(cc3)C#N +W2C SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CC(C=N)NC(=O)C2CC(CCN2)O)c3ccc(cc3)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -W2C acedrg 243 "dictionary generator" -W2C acedrg_database 11 "data source" -W2C rdkit 2017.03.2 "Chemoinformatics tool" -W2C refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +W2C acedrg 326 "dictionary generator" +W2C acedrg_database 12 "data source" +W2C rdkit 2023.03.3 "Chemoinformatics tool" +W2C servalcat 0.4.120 'optimization tool' diff --git a/w/W3M.cif b/w/W3M.cif index 05d467c00..17d162166 100644 --- a/w/W3M.cif +++ b/w/W3M.cif @@ -13,43 +13,59 @@ data_comp_W3M loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -W3M N1 N NR5 0 -3.376 15.100 1.343 -W3M N N NSP 0 -2.178 14.982 -1.953 -W3M C C CSP 0 -2.895 14.983 -1.055 -W3M C1 C CR5 0 -3.783 15.027 0.048 -W3M C3 C CR15 0 -5.150 15.009 0.072 -W3M N2 N NRD5 0 -5.572 15.069 1.349 -W3M C2 C CR15 0 -4.489 15.123 2.097 -W3M H1 H H 0 -2.557 15.126 1.630 -W3M H2 H H 0 -5.722 14.963 -0.676 -W3M H4 H H 0 -4.489 15.171 3.040 +W3M N1 N1 N NH1 0 -3.358 15.079 1.327 +W3M N N2 N NSP 0 -2.246 14.824 -2.007 +W3M C C1 C CSP 0 -2.933 14.898 -1.099 +W3M C1 C2 C CR5 0 -3.789 14.991 0.031 +W3M C3 C3 C CR15 0 -5.150 15.011 0.081 +W3M N2 N3 N N20 0 -5.553 15.108 1.357 +W3M C2 C4 C CR15 0 -4.458 15.148 2.095 +W3M H1 H1 H H 0 -2.462 15.090 1.624 +W3M H2 H2 H H 0 -5.722 14.964 -0.671 +W3M H4 H4 H H 0 -4.439 15.216 3.037 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +W3M N1 N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|H<1>} +W3M N N(CC[5a]) +W3M C C(C[5a]C[5a]N[5a])(N) +W3M C1 C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CN){1|H<1>} +W3M C3 C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){2|H<1>} +W3M N2 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<2>,1|H<1>} +W3M C2 C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<2>,1|H<1>} +W3M H1 H(N[5a]C[5a]2) +W3M H2 H(C[5a]C[5a]N[5a]) +W3M H4 H(C[5a]N[5a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -W3M N C TRIPLE n 1.149 0.0200 1.149 0.0200 -W3M C C1 SINGLE n 1.417 0.0100 1.417 0.0100 -W3M C1 C3 DOUBLE y 1.371 0.0200 1.371 0.0200 +W3M N C TRIPLE n 1.141 0.0100 1.141 0.0100 +W3M C C1 SINGLE n 1.421 0.0100 1.421 0.0100 +W3M C1 C3 DOUBLE y 1.361 0.0187 1.361 0.0187 W3M C3 N2 SINGLE y 1.338 0.0200 1.338 0.0200 -W3M N1 C1 SINGLE y 1.365 0.0151 1.365 0.0151 -W3M N2 C2 DOUBLE y 1.314 0.0129 1.314 0.0129 -W3M N1 C2 SINGLE y 1.345 0.0141 1.345 0.0141 -W3M N1 H1 SINGLE n 1.016 0.0100 0.868 0.0100 -W3M C3 H2 SINGLE n 1.082 0.0130 0.943 0.0179 -W3M C2 H4 SINGLE n 1.082 0.0130 0.945 0.0200 +W3M N1 C1 SINGLE y 1.372 0.0200 1.372 0.0200 +W3M N2 C2 DOUBLE y 1.319 0.0200 1.319 0.0200 +W3M N1 C2 SINGLE y 1.345 0.0186 1.345 0.0186 +W3M N1 H1 SINGLE n 1.013 0.0120 0.944 0.0200 +W3M C3 H2 SINGLE n 1.085 0.0150 0.946 0.0200 +W3M C2 H4 SINGLE n 1.085 0.0150 0.945 0.0200 loop_ _chem_comp_angle.comp_id @@ -58,20 +74,20 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -W3M C1 N1 C2 107.683 2.04 -W3M C1 N1 H1 126.326 2.28 -W3M C2 N1 H1 125.991 2.69 -W3M N C C1 178.257 1.50 -W3M C C1 C3 129.194 1.90 -W3M C C1 N1 123.393 1.50 -W3M C3 C1 N1 107.413 2.30 -W3M C1 C3 N2 108.884 1.50 -W3M C1 C3 H2 126.506 2.15 -W3M N2 C3 H2 124.610 2.11 -W3M C3 N2 C2 105.152 1.50 -W3M N2 C2 N1 110.869 1.50 -W3M N2 C2 H4 124.818 1.50 -W3M N1 C2 H4 124.313 1.50 +W3M C1 N1 C2 107.225 1.50 +W3M C1 N1 H1 126.404 3.00 +W3M C2 N1 H1 126.370 3.00 +W3M N C C1 180.000 3.00 +W3M C C1 C3 128.584 3.00 +W3M C C1 N1 124.319 2.05 +W3M C3 C1 N1 107.097 3.00 +W3M C1 C3 N2 109.147 3.00 +W3M C1 C3 H2 125.313 3.00 +W3M N2 C3 H2 125.540 3.00 +W3M C3 N2 C2 105.378 3.00 +W3M N2 C2 N1 111.152 1.50 +W3M N2 C2 H4 124.951 3.00 +W3M N1 C2 H4 123.896 1.50 loop_ _chem_comp_tor.comp_id @@ -83,19 +99,18 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -W3M const_sp2_sp2_3 C C1 N1 C2 180.000 5.0 2 -W3M const_13 N2 C2 N1 C1 0.000 10.0 2 -W3M other_tor_1 N C C1 C3 90.000 10.0 1 -W3M const_sp2_sp2_7 C C1 C3 N2 180.000 5.0 2 -W3M const_sp2_sp2_9 C1 C3 N2 C2 0.000 5.0 2 -W3M const_11 N1 C2 N2 C3 0.000 10.0 2 +W3M const_0 C C1 N1 C2 180.000 0.0 1 +W3M const_1 N2 C2 N1 C1 0.000 0.0 1 +W3M const_2 C C1 C3 N2 180.000 0.0 1 +W3M const_3 C1 C3 N2 C2 0.000 0.0 1 +W3M const_4 N1 C2 N2 C3 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -W3M plan-1 C 0.020 +W3M plan-1 C 0.020 W3M plan-1 C1 0.020 W3M plan-1 C2 0.020 W3M plan-1 C3 0.020 @@ -105,26 +120,37 @@ W3M plan-1 H4 0.020 W3M plan-1 N1 0.020 W3M plan-1 N2 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +W3M ring-1 N1 YES +W3M ring-1 C1 YES +W3M ring-1 C3 YES +W3M ring-1 N2 YES +W3M ring-1 C2 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -W3M SMILES ACDLabs 12.01 n1cncc1C#N -W3M InChI InChI 1.03 InChI=1S/C4H3N3/c5-1-4-2-6-3-7-4/h2-3H,(H,6,7) -W3M InChIKey InChI 1.03 NWVGXXPWOYZODV-UHFFFAOYSA-N -W3M SMILES_CANONICAL CACTVS 3.385 N#Cc1[nH]cnc1 -W3M SMILES CACTVS 3.385 N#Cc1[nH]cnc1 -W3M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1c([nH]cn1)C#N -W3M SMILES "OpenEye OEToolkits" 2.0.7 c1c([nH]cn1)C#N +W3M SMILES ACDLabs 12.01 "n1cncc1C#N" +W3M InChI InChI 1.03 "InChI=1S/C4H3N3/c5-1-4-2-6-3-7-4/h2-3H,(H,6,7)" +W3M InChIKey InChI 1.03 NWVGXXPWOYZODV-UHFFFAOYSA-N +W3M SMILES_CANONICAL CACTVS 3.385 "N#Cc1[nH]cnc1" +W3M SMILES CACTVS 3.385 "N#Cc1[nH]cnc1" +W3M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c([nH]cn1)C#N" +W3M SMILES "OpenEye OEToolkits" 2.0.7 "c1c([nH]cn1)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -W3M acedrg 243 "dictionary generator" -W3M acedrg_database 11 "data source" -W3M rdkit 2017.03.2 "Chemoinformatics tool" -W3M refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +W3M acedrg 326 "dictionary generator" +W3M acedrg_database 12 "data source" +W3M rdkit 2023.03.3 "Chemoinformatics tool" +W3M servalcat 0.4.120 'optimization tool' diff --git a/w/W4M.cif b/w/W4M.cif index 3606a6ec8..63f75bd1a 100644 --- a/w/W4M.cif +++ b/w/W4M.cif @@ -7,150 +7,215 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -W4M W4M (hydroxy{(1S)-1-(methylsulfanyl)-2-[5-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)-1H-benzotriazol-1-yl]ethyl}amino)methanol NON-POLYMER 59 32 . +W4M W4M "(hydroxy{(1S)-1-(methylsulfanyl)-2-[5-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)-1H-benzotriazol-1-yl]ethyl}amino)methanol" NON-POLYMER 59 32 . data_comp_W4M loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -W4M C10 C CR6 0 3.201 -5.865 22.729 -W4M C13 C CR56 0 5.059 -5.718 20.690 -W4M C15 C CSP 0 1.386 -6.025 24.631 -W4M C17 C CR16 0 0.689 -6.010 26.994 -W4M C20 C CH2 0 -2.668 -6.578 28.672 -W4M C22 C CH2 0 -2.787 -8.984 29.006 -W4M C26 C CH2 0 -3.127 -7.526 30.862 -W4M C28 C CR16 0 -0.947 -6.452 25.297 -W4M C01 C CH3 0 5.772 -2.132 19.529 -W4M S02 S S2 0 5.328 -3.134 18.112 -W4M C03 C CH1 0 6.760 -4.241 17.974 -W4M C04 C CH2 0 6.406 -5.618 18.523 -W4M N05 N NR5 0 6.209 -5.620 19.962 -W4M N06 N NRD5 0 7.279 -5.512 20.794 -W4M N07 N NRD5 0 6.858 -5.536 22.027 -W4M C08 C CR56 0 5.487 -5.663 22.013 -W4M C09 C CR16 0 4.553 -5.737 23.057 -W4M C11 C CR16 0 2.797 -5.918 21.386 -W4M C12 C CR16 0 3.711 -5.846 20.352 -W4M C14 C CSP 0 2.213 -5.944 23.770 -W4M C16 C CR6 0 0.375 -6.162 25.642 -W4M C18 C CR16 0 -0.292 -6.144 27.964 -W4M C19 C CR6 0 -1.604 -6.432 27.610 -W4M N21 N NT 0 -2.421 -7.693 29.591 -W4M C23 C CH2 0 -2.454 -10.113 29.952 -W4M O24 O O2 0 -1.979 -9.647 31.209 -W4M C25 C CH2 0 -2.884 -8.705 31.772 -W4M C27 C CR16 0 -1.914 -6.584 26.264 -W4M N29 N NT 0 7.224 -4.345 16.582 -W4M O30 O OH1 0 6.153 -4.799 15.713 -W4M C31 C CH2 0 7.796 -3.117 16.014 -W4M O32 O OH1 0 8.627 -3.382 14.936 -W4M H1 H H 0 1.573 -5.814 27.249 -W4M H2 H H 0 -3.541 -6.706 28.240 -W4M H3 H H 0 -2.712 -5.742 29.185 -W4M H4 H H 0 -3.750 -8.995 28.812 -W4M H5 H H 0 -2.303 -9.116 28.161 -W4M H6 H H 0 -4.091 -7.437 30.691 -W4M H7 H H 0 -2.818 -6.704 31.305 -W4M H8 H H 0 -1.179 -6.559 24.392 -W4M H9 H H 0 5.048 -1.528 19.736 -W4M H10 H H 0 6.567 -1.624 19.327 -W4M H11 H H 0 5.940 -2.705 20.288 -W4M H12 H H 0 7.492 -3.866 18.519 -W4M H13 H H 0 7.124 -6.243 18.298 -W4M H14 H H 0 5.587 -5.932 18.089 -W4M H15 H H 0 4.827 -5.701 23.958 -W4M H16 H H 0 1.882 -6.005 21.183 -W4M H17 H H 0 3.429 -5.882 19.456 -W4M H18 H H 0 -0.066 -6.039 28.873 -W4M H20 H H 0 -1.772 -10.682 29.544 -W4M H21 H H 0 -3.255 -10.656 30.096 -W4M H22 H H 0 -3.736 -9.149 31.957 -W4M H23 H H 0 -2.521 -8.383 32.622 -W4M H24 H H 0 -2.800 -6.780 26.008 -W4M H25 H H 0 6.287 -5.687 15.626 -W4M H26 H H 0 8.309 -2.647 16.704 -W4M H27 H H 0 7.071 -2.529 15.720 -W4M H28 H H 0 9.308 -3.804 15.215 +W4M C10 C1 C CR6 0 3.368 -6.139 22.700 +W4M C13 C2 C CR56 0 5.225 -5.929 20.672 +W4M C15 C3 C CSP 0 1.543 -6.294 24.580 +W4M C17 C4 C CR16 0 0.874 -6.159 26.941 +W4M C20 C5 C CH2 0 -2.498 -6.340 28.661 +W4M C22 C6 C CH2 0 -3.130 -8.715 28.910 +W4M C26 C7 C CH2 0 -3.000 -7.288 30.884 +W4M C28 C8 C CR16 0 -0.811 -6.470 25.269 +W4M C01 C9 C CH3 0 5.533 -2.345 19.645 +W4M S02 S1 S S2 0 5.232 -3.362 18.193 +W4M C03 C10 C CH1 0 6.760 -4.339 17.973 +W4M C04 C11 C CH2 0 6.579 -5.759 18.510 +W4M N05 N1 N NH0 0 6.379 -5.812 19.950 +W4M N06 N2 N N20 0 7.444 -5.749 20.784 +W4M N07 N3 N N20 0 7.025 -5.814 22.016 +W4M C08 C12 C CR56 0 5.654 -5.928 21.999 +W4M C09 C13 C CR16 0 4.716 -6.033 23.028 +W4M C11 C14 C CR16 0 2.965 -6.134 21.355 +W4M C12 C15 C CR16 0 3.878 -6.032 20.331 +W4M C14 C16 C CSP 0 2.380 -6.242 23.726 +W4M C16 C17 C CR6 0 0.533 -6.312 25.600 +W4M C18 C18 C CR16 0 -0.101 -6.171 27.920 +W4M C19 C19 C CR6 0 -1.440 -6.333 27.585 +W4M N21 N4 N N30 0 -2.468 -7.539 29.523 +W4M C23 C20 C CH2 0 -3.025 -9.931 29.805 +W4M O24 O1 O O2 0 -2.360 -9.650 31.043 +W4M C25 C21 C CH2 0 -2.919 -8.531 31.742 +W4M C27 C22 C CR16 0 -1.778 -6.481 26.242 +W4M N29 N5 N N30 0 7.277 -4.378 16.564 +W4M O30 O2 O OH1 0 6.201 -4.576 15.601 +W4M C31 C23 C CH2 0 7.974 -3.149 16.093 +W4M O32 O3 O OH1 0 8.541 -3.286 14.802 +W4M H1 H1 H H 0 1.778 -6.049 27.184 +W4M H2 H2 H H 0 -3.388 -6.252 28.251 +W4M H3 H3 H H 0 -2.380 -5.536 29.214 +W4M H4 H4 H H 0 -4.078 -8.517 28.742 +W4M H5 H5 H H 0 -2.708 -8.918 28.046 +W4M H6 H6 H H 0 -3.936 -6.992 30.829 +W4M H7 H7 H H 0 -2.483 -6.572 31.313 +W4M H8 H8 H H 0 -1.060 -6.572 24.365 +W4M H9 H9 H H 0 4.758 -1.783 19.829 +W4M H10 H10 H H 0 6.308 -1.772 19.500 +W4M H11 H11 H H 0 5.702 -2.909 20.422 +W4M H12 H12 H H 0 7.439 -3.891 18.537 +W4M H13 H13 H H 0 7.371 -6.284 18.281 +W4M H14 H14 H H 0 5.812 -6.168 18.066 +W4M H15 H15 H H 0 4.996 -6.033 23.928 +W4M H16 H16 H H 0 2.047 -6.205 21.145 +W4M H17 H17 H H 0 3.596 -6.031 19.433 +W4M H18 H18 H H 0 0.146 -6.068 28.826 +W4M H20 H20 H H 0 -2.527 -10.631 29.331 +W4M H21 H21 H H 0 -3.927 -10.275 29.990 +W4M H22 H22 H H 0 -3.819 -8.763 32.062 +W4M H23 H23 H H 0 -2.361 -8.339 32.526 +W4M H24 H24 H H 0 -2.683 -6.591 25.998 +W4M H25 H25 H H 0 5.983 -5.425 15.625 +W4M H26 H26 H H 0 7.315 -2.423 16.074 +W4M H27 H27 H H 0 8.688 -2.935 16.730 +W4M H28 H28 H H 0 8.916 -2.557 14.593 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +W4M C10 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC){1|C<3>,1|H<1>,1|N<2>} +W4M C13 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|C<3>,2|H<1>} +W4M C15 C(C[6a]C[6a]2)(CC[6a]) +W4M C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +W4M C20 C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +W4M C22 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +W4M C26 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +W4M C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +W4M C01 C(SC)(H)3 +W4M S02 S(CCHN)(CH3) +W4M C03 C(CN[5a]HH)(NCO)(SC)(H) +W4M C04 C(N[5a]C[5a,6a]N[5a])(CHNS)(H)2 +W4M N05 N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH){1|H<1>,2|C<3>} +W4M N06 N[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]){2|C<3>} +W4M N07 N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>} +W4M C08 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<2>,1|C<3>,1|C<4>,1|H<1>} +W4M C09 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +W4M C11 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<3>} +W4M C12 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>,2|N<2>} +W4M C14 C(C[6a]C[6a]2)(CC[6a]) +W4M C16 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +W4M C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +W4M C19 C[6a](C[6a]C[6a]H)2(CN[6]HH){1|C<3>,2|H<1>} +W4M N21 N[6](C[6]C[6]HH)2(CC[6a]HH){1|O<2>,4|H<1>} +W4M C23 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +W4M O24 O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +W4M C25 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{2|C<4>,2|H<1>} +W4M C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +W4M N29 N(CCHS)(CHHO)(OH) +W4M O30 O(NCC)(H) +W4M C31 C(NCO)(OH)(H)2 +W4M O32 O(CHHN)(H) +W4M H1 H(C[6a]C[6a]2) +W4M H2 H(CC[6a]N[6]H) +W4M H3 H(CC[6a]N[6]H) +W4M H4 H(C[6]C[6]N[6]H) +W4M H5 H(C[6]C[6]N[6]H) +W4M H6 H(C[6]C[6]N[6]H) +W4M H7 H(C[6]C[6]N[6]H) +W4M H8 H(C[6a]C[6a]2) +W4M H9 H(CHHS) +W4M H10 H(CHHS) +W4M H11 H(CHHS) +W4M H12 H(CCNS) +W4M H13 H(CN[5a]CH) +W4M H14 H(CN[5a]CH) +W4M H15 H(C[6a]C[5a,6a]C[6a]) +W4M H16 H(C[6a]C[6a]2) +W4M H17 H(C[6a]C[5a,6a]C[6a]) +W4M H18 H(C[6a]C[6a]2) +W4M H20 H(C[6]C[6]O[6]H) +W4M H21 H(C[6]C[6]O[6]H) +W4M H22 H(C[6]C[6]O[6]H) +W4M H23 H(C[6]C[6]O[6]H) +W4M H24 H(C[6a]C[6a]2) +W4M H25 H(ON) +W4M H26 H(CHNO) +W4M H27 H(CHNO) +W4M H28 H(OC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -W4M C31 O32 SINGLE n 1.387 0.0200 1.387 0.0200 -W4M N29 O30 SINGLE n 1.451 0.0100 1.451 0.0100 -W4M N29 C31 SINGLE n 1.466 0.0120 1.466 0.0120 -W4M C03 N29 SINGLE n 1.465 0.0130 1.465 0.0130 -W4M C01 S02 SINGLE n 1.792 0.0100 1.792 0.0100 -W4M S02 C03 SINGLE n 1.813 0.0168 1.813 0.0168 -W4M C03 C04 SINGLE n 1.525 0.0100 1.525 0.0100 +W4M C31 O32 SINGLE n 1.416 0.0200 1.416 0.0200 +W4M N29 O30 SINGLE n 1.454 0.0100 1.454 0.0100 +W4M N29 C31 SINGLE n 1.470 0.0200 1.470 0.0200 +W4M C03 N29 SINGLE n 1.471 0.0200 1.471 0.0200 +W4M C01 S02 SINGLE n 1.794 0.0200 1.794 0.0200 +W4M S02 C03 SINGLE n 1.825 0.0100 1.825 0.0100 +W4M C03 C04 SINGLE n 1.527 0.0117 1.527 0.0117 W4M C04 N05 SINGLE n 1.453 0.0100 1.453 0.0100 -W4M C13 N05 SINGLE y 1.364 0.0100 1.364 0.0100 -W4M N05 N06 SINGLE y 1.360 0.0100 1.360 0.0100 +W4M C13 N05 SINGLE y 1.365 0.0100 1.365 0.0100 +W4M N05 N06 SINGLE y 1.353 0.0100 1.353 0.0100 W4M C13 C12 DOUBLE y 1.393 0.0100 1.393 0.0100 -W4M C11 C12 SINGLE y 1.378 0.0106 1.378 0.0106 -W4M C13 C08 SINGLE y 1.389 0.0100 1.389 0.0100 +W4M C11 C12 SINGLE y 1.375 0.0100 1.375 0.0100 +W4M C13 C08 SINGLE y 1.395 0.0100 1.395 0.0100 W4M N06 N07 DOUBLE y 1.302 0.0100 1.302 0.0100 -W4M C10 C11 DOUBLE y 1.399 0.0124 1.399 0.0124 +W4M C10 C11 DOUBLE y 1.405 0.0100 1.405 0.0100 W4M N07 C08 SINGLE y 1.377 0.0100 1.377 0.0100 -W4M C08 C09 DOUBLE y 1.397 0.0114 1.397 0.0114 -W4M C10 C09 SINGLE y 1.392 0.0107 1.392 0.0107 -W4M C10 C14 SINGLE n 1.437 0.0100 1.437 0.0100 -W4M C15 C14 TRIPLE n 1.196 0.0181 1.196 0.0181 -W4M C15 C16 SINGLE n 1.437 0.0100 1.437 0.0100 -W4M C28 C16 SINGLE y 1.393 0.0105 1.393 0.0105 -W4M C28 C27 DOUBLE y 1.369 0.0100 1.369 0.0100 -W4M C17 C16 DOUBLE y 1.393 0.0105 1.393 0.0105 -W4M C19 C27 SINGLE y 1.385 0.0100 1.385 0.0100 -W4M C17 C18 SINGLE y 1.383 0.0100 1.383 0.0100 -W4M C18 C19 DOUBLE y 1.385 0.0100 1.385 0.0100 -W4M C20 C19 SINGLE n 1.509 0.0100 1.509 0.0100 -W4M C20 N21 SINGLE n 1.462 0.0104 1.462 0.0104 -W4M C22 C23 SINGLE n 1.506 0.0100 1.506 0.0100 -W4M C22 N21 SINGLE n 1.459 0.0100 1.459 0.0100 -W4M C23 O24 SINGLE n 1.420 0.0100 1.420 0.0100 -W4M C26 N21 SINGLE n 1.459 0.0100 1.459 0.0100 -W4M C26 C25 SINGLE n 1.506 0.0100 1.506 0.0100 -W4M O24 C25 SINGLE n 1.420 0.0100 1.420 0.0100 -W4M C17 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -W4M C20 H2 SINGLE n 1.089 0.0100 0.982 0.0103 -W4M C20 H3 SINGLE n 1.089 0.0100 0.982 0.0103 -W4M C22 H4 SINGLE n 1.089 0.0100 0.983 0.0103 -W4M C22 H5 SINGLE n 1.089 0.0100 0.983 0.0103 -W4M C26 H6 SINGLE n 1.089 0.0100 0.983 0.0103 -W4M C26 H7 SINGLE n 1.089 0.0100 0.983 0.0103 -W4M C28 H8 SINGLE n 1.082 0.0130 0.941 0.0168 -W4M C01 H9 SINGLE n 1.089 0.0100 0.965 0.0170 -W4M C01 H10 SINGLE n 1.089 0.0100 0.965 0.0170 -W4M C01 H11 SINGLE n 1.089 0.0100 0.965 0.0170 -W4M C03 H12 SINGLE n 1.089 0.0100 0.987 0.0180 -W4M C04 H13 SINGLE n 1.089 0.0100 0.978 0.0180 -W4M C04 H14 SINGLE n 1.089 0.0100 0.978 0.0180 -W4M C09 H15 SINGLE n 1.082 0.0130 0.943 0.0169 -W4M C11 H16 SINGLE n 1.082 0.0130 0.941 0.0161 -W4M C12 H17 SINGLE n 1.082 0.0130 0.940 0.0168 -W4M C18 H18 SINGLE n 1.082 0.0130 0.943 0.0173 -W4M C23 H20 SINGLE n 1.089 0.0100 0.978 0.0127 -W4M C23 H21 SINGLE n 1.089 0.0100 0.978 0.0127 -W4M C25 H22 SINGLE n 1.089 0.0100 0.978 0.0127 -W4M C25 H23 SINGLE n 1.089 0.0100 0.978 0.0127 -W4M C27 H24 SINGLE n 1.082 0.0130 0.943 0.0173 -W4M O30 H25 SINGLE n 0.970 0.0120 0.902 0.0200 -W4M C31 H26 SINGLE n 1.089 0.0100 0.979 0.0134 -W4M C31 H27 SINGLE n 1.089 0.0100 0.979 0.0134 -W4M O32 H28 SINGLE n 0.970 0.0120 0.848 0.0200 +W4M C08 C09 DOUBLE y 1.397 0.0119 1.397 0.0119 +W4M C10 C09 SINGLE y 1.392 0.0100 1.392 0.0100 +W4M C10 C14 SINGLE n 1.428 0.0107 1.428 0.0107 +W4M C15 C14 TRIPLE n 1.196 0.0158 1.196 0.0158 +W4M C15 C16 SINGLE n 1.436 0.0111 1.436 0.0111 +W4M C28 C16 SINGLE y 1.393 0.0121 1.393 0.0121 +W4M C28 C27 DOUBLE y 1.372 0.0100 1.372 0.0100 +W4M C17 C16 DOUBLE y 1.393 0.0121 1.393 0.0121 +W4M C19 C27 SINGLE y 1.390 0.0115 1.390 0.0115 +W4M C17 C18 SINGLE y 1.382 0.0100 1.382 0.0100 +W4M C18 C19 DOUBLE y 1.390 0.0115 1.390 0.0115 +W4M C20 C19 SINGLE n 1.506 0.0100 1.506 0.0100 +W4M C20 N21 SINGLE n 1.464 0.0100 1.464 0.0100 +W4M C22 C23 SINGLE n 1.506 0.0113 1.506 0.0113 +W4M C22 N21 SINGLE n 1.460 0.0124 1.460 0.0124 +W4M C23 O24 SINGLE n 1.420 0.0130 1.420 0.0130 +W4M C26 N21 SINGLE n 1.460 0.0124 1.460 0.0124 +W4M C26 C25 SINGLE n 1.506 0.0113 1.506 0.0113 +W4M O24 C25 SINGLE n 1.420 0.0130 1.420 0.0130 +W4M C17 H1 SINGLE n 1.085 0.0150 0.943 0.0163 +W4M C20 H2 SINGLE n 1.092 0.0100 0.982 0.0141 +W4M C20 H3 SINGLE n 1.092 0.0100 0.982 0.0141 +W4M C22 H4 SINGLE n 1.092 0.0100 0.982 0.0103 +W4M C22 H5 SINGLE n 1.092 0.0100 0.982 0.0103 +W4M C26 H6 SINGLE n 1.092 0.0100 0.982 0.0103 +W4M C26 H7 SINGLE n 1.092 0.0100 0.982 0.0103 +W4M C28 H8 SINGLE n 1.085 0.0150 0.943 0.0163 +W4M C01 H9 SINGLE n 1.092 0.0100 0.975 0.0110 +W4M C01 H10 SINGLE n 1.092 0.0100 0.975 0.0110 +W4M C01 H11 SINGLE n 1.092 0.0100 0.975 0.0110 +W4M C03 H12 SINGLE n 1.092 0.0100 0.988 0.0198 +W4M C04 H13 SINGLE n 1.092 0.0100 0.977 0.0126 +W4M C04 H14 SINGLE n 1.092 0.0100 0.977 0.0126 +W4M C09 H15 SINGLE n 1.085 0.0150 0.942 0.0197 +W4M C11 H16 SINGLE n 1.085 0.0150 0.944 0.0168 +W4M C12 H17 SINGLE n 1.085 0.0150 0.941 0.0169 +W4M C18 H18 SINGLE n 1.085 0.0150 0.944 0.0143 +W4M C23 H20 SINGLE n 1.092 0.0100 0.981 0.0188 +W4M C23 H21 SINGLE n 1.092 0.0100 0.981 0.0188 +W4M C25 H22 SINGLE n 1.092 0.0100 0.981 0.0188 +W4M C25 H23 SINGLE n 1.092 0.0100 0.981 0.0188 +W4M C27 H24 SINGLE n 1.085 0.0150 0.944 0.0143 +W4M O30 H25 SINGLE n 0.972 0.0180 0.875 0.0200 +W4M C31 H26 SINGLE n 1.092 0.0100 0.979 0.0200 +W4M C31 H27 SINGLE n 1.092 0.0100 0.979 0.0200 +W4M O32 H28 SINGLE n 0.972 0.0180 0.846 0.0200 loop_ _chem_comp_angle.comp_id @@ -159,113 +224,113 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -W4M C11 C10 C09 120.381 1.50 -W4M C11 C10 C14 119.548 1.50 -W4M C09 C10 C14 120.071 1.50 -W4M N05 C13 C12 133.581 1.50 -W4M N05 C13 C08 104.170 1.50 -W4M C12 C13 C08 122.249 1.50 -W4M C14 C15 C16 177.489 1.61 -W4M C16 C17 C18 120.740 1.50 -W4M C16 C17 H1 119.678 1.50 -W4M C18 C17 H1 119.576 1.50 -W4M C19 C20 N21 113.287 1.50 -W4M C19 C20 H2 109.108 1.50 -W4M C19 C20 H3 109.108 1.50 -W4M N21 C20 H2 108.958 1.50 -W4M N21 C20 H3 108.958 1.50 -W4M H2 C20 H3 107.841 1.50 -W4M C23 C22 N21 109.992 1.50 -W4M C23 C22 H4 109.668 1.50 -W4M C23 C22 H5 109.668 1.50 -W4M N21 C22 H4 109.660 1.50 -W4M N21 C22 H5 109.660 1.50 -W4M H4 C22 H5 108.316 1.50 -W4M N21 C26 C25 109.992 1.50 -W4M N21 C26 H6 109.660 1.50 -W4M N21 C26 H7 109.660 1.50 -W4M C25 C26 H6 109.668 1.50 -W4M C25 C26 H7 109.668 1.50 -W4M H6 C26 H7 108.316 1.50 -W4M C16 C28 C27 120.740 1.50 -W4M C16 C28 H8 119.678 1.50 -W4M C27 C28 H8 119.576 1.50 -W4M S02 C01 H9 109.465 1.50 -W4M S02 C01 H10 109.465 1.50 -W4M S02 C01 H11 109.465 1.50 -W4M H9 C01 H10 109.509 1.50 -W4M H9 C01 H11 109.509 1.50 -W4M H10 C01 H11 109.509 1.50 -W4M C01 S02 C03 101.840 1.86 -W4M N29 C03 S02 109.471 3.00 -W4M N29 C03 C04 111.883 2.59 -W4M N29 C03 H12 109.140 1.50 -W4M S02 C03 C04 112.239 3.00 -W4M S02 C03 H12 109.066 1.50 -W4M C04 C03 H12 109.435 1.50 -W4M C03 C04 N05 112.960 1.50 -W4M C03 C04 H13 108.927 1.50 -W4M C03 C04 H14 108.927 1.50 -W4M N05 C04 H13 109.095 1.50 -W4M N05 C04 H14 109.095 1.50 -W4M H13 C04 H14 107.991 1.50 -W4M C04 N05 C13 130.039 1.50 -W4M C04 N05 N06 119.860 1.50 -W4M C13 N05 N06 110.101 1.50 -W4M N05 N06 N07 108.841 1.50 -W4M N06 N07 C08 108.269 1.50 -W4M C13 C08 N07 108.619 1.50 -W4M C13 C08 C09 120.050 1.50 -W4M N07 C08 C09 131.330 1.50 -W4M C08 C09 C10 118.008 1.50 -W4M C08 C09 H15 121.218 1.50 -W4M C10 C09 H15 120.774 1.50 -W4M C12 C11 C10 121.644 1.50 -W4M C12 C11 H16 119.059 1.50 -W4M C10 C11 H16 119.297 1.50 -W4M C13 C12 C11 117.668 1.50 -W4M C13 C12 H17 121.519 1.50 -W4M C11 C12 H17 120.813 1.50 +W4M C11 C10 C09 120.333 1.50 +W4M C11 C10 C14 119.384 1.50 +W4M C09 C10 C14 120.283 1.50 +W4M N05 C13 C12 133.906 1.50 +W4M N05 C13 C08 104.152 1.50 +W4M C12 C13 C08 121.942 1.50 +W4M C14 C15 C16 180.000 3.00 +W4M C16 C17 C18 120.725 1.50 +W4M C16 C17 H1 119.680 1.50 +W4M C18 C17 H1 119.591 1.50 +W4M C19 C20 N21 113.381 1.82 +W4M C19 C20 H2 109.210 1.50 +W4M C19 C20 H3 109.210 1.50 +W4M N21 C20 H2 108.907 1.50 +W4M N21 C20 H3 108.907 1.50 +W4M H2 C20 H3 107.874 3.00 +W4M C23 C22 N21 110.216 1.50 +W4M C23 C22 H4 109.683 1.50 +W4M C23 C22 H5 109.683 1.50 +W4M N21 C22 H4 109.607 1.50 +W4M N21 C22 H5 109.607 1.50 +W4M H4 C22 H5 108.330 1.71 +W4M N21 C26 C25 110.216 1.50 +W4M N21 C26 H6 109.607 1.50 +W4M N21 C26 H7 109.607 1.50 +W4M C25 C26 H6 109.683 1.50 +W4M C25 C26 H7 109.683 1.50 +W4M H6 C26 H7 108.330 1.71 +W4M C16 C28 C27 120.725 1.50 +W4M C16 C28 H8 119.680 1.50 +W4M C27 C28 H8 119.591 1.50 +W4M S02 C01 H9 110.570 1.50 +W4M S02 C01 H10 110.570 1.50 +W4M S02 C01 H11 110.570 1.50 +W4M H9 C01 H10 109.569 2.44 +W4M H9 C01 H11 109.569 2.44 +W4M H10 C01 H11 109.569 2.44 +W4M C01 S02 C03 101.799 3.00 +W4M N29 C03 S02 116.171 3.00 +W4M N29 C03 C04 111.845 3.00 +W4M N29 C03 H12 109.059 1.56 +W4M S02 C03 C04 112.610 3.00 +W4M S02 C03 H12 107.558 2.40 +W4M C04 C03 H12 109.190 1.50 +W4M C03 C04 N05 112.954 1.50 +W4M C03 C04 H13 108.885 1.50 +W4M C03 C04 H14 108.885 1.50 +W4M N05 C04 H13 109.117 1.50 +W4M N05 C04 H14 109.117 1.50 +W4M H13 C04 H14 107.982 1.50 +W4M C04 N05 C13 129.922 1.50 +W4M C04 N05 N06 119.979 1.50 +W4M C13 N05 N06 110.100 1.50 +W4M N05 N06 N07 108.853 1.50 +W4M N06 N07 C08 108.278 1.50 +W4M C13 C08 N07 108.617 1.50 +W4M C13 C08 C09 119.769 1.50 +W4M N07 C08 C09 131.614 1.50 +W4M C08 C09 C10 119.089 1.50 +W4M C08 C09 H15 120.195 1.50 +W4M C10 C09 H15 120.716 1.50 +W4M C12 C11 C10 121.408 1.50 +W4M C12 C11 H16 119.137 1.50 +W4M C10 C11 H16 119.454 1.50 +W4M C13 C12 C11 117.459 1.50 +W4M C13 C12 H17 121.671 1.50 +W4M C11 C12 H17 120.871 1.50 W4M C10 C14 C15 180.000 3.00 -W4M C15 C16 C28 120.744 1.50 -W4M C15 C16 C17 120.744 1.50 -W4M C28 C16 C17 118.512 1.50 -W4M C17 C18 C19 120.713 1.50 -W4M C17 C18 H18 119.623 1.50 -W4M C19 C18 H18 119.664 1.50 -W4M C27 C19 C18 118.604 1.50 -W4M C27 C19 C20 120.694 1.50 -W4M C18 C19 C20 120.694 1.50 -W4M C20 N21 C22 111.554 1.50 -W4M C20 N21 C26 111.554 1.50 -W4M C22 N21 C26 108.505 1.50 -W4M C22 C23 O24 111.652 1.50 -W4M C22 C23 H20 109.301 1.50 -W4M C22 C23 H21 109.301 1.50 -W4M O24 C23 H20 109.195 1.50 -W4M O24 C23 H21 109.195 1.50 -W4M H20 C23 H21 108.175 1.50 -W4M C23 O24 C25 109.829 1.50 -W4M C26 C25 O24 111.652 1.50 -W4M C26 C25 H22 109.301 1.50 -W4M C26 C25 H23 109.301 1.50 -W4M O24 C25 H22 109.195 1.50 -W4M O24 C25 H23 109.195 1.50 -W4M H22 C25 H23 108.175 1.50 -W4M C28 C27 C19 120.713 1.50 -W4M C28 C27 H24 119.623 1.50 -W4M C19 C27 H24 119.664 1.50 -W4M O30 N29 C31 108.492 3.00 -W4M O30 N29 C03 108.492 3.00 -W4M C31 N29 C03 112.615 2.70 -W4M N29 O30 H25 104.857 3.00 -W4M O32 C31 N29 112.111 1.50 -W4M O32 C31 H26 109.169 1.50 -W4M O32 C31 H27 109.169 1.50 -W4M N29 C31 H26 109.140 1.50 -W4M N29 C31 H27 109.140 1.50 -W4M H26 C31 H27 108.188 1.50 -W4M C31 O32 H28 108.678 3.00 +W4M C15 C16 C28 120.682 1.50 +W4M C15 C16 C17 120.682 1.50 +W4M C28 C16 C17 118.636 1.50 +W4M C17 C18 C19 120.598 1.50 +W4M C17 C18 H18 119.682 1.50 +W4M C19 C18 H18 119.720 1.50 +W4M C27 C19 C18 118.727 1.50 +W4M C27 C19 C20 120.634 1.61 +W4M C18 C19 C20 120.634 1.61 +W4M C20 N21 C22 111.036 1.86 +W4M C20 N21 C26 111.036 1.86 +W4M C22 N21 C26 108.878 1.50 +W4M C22 C23 O24 111.608 1.50 +W4M C22 C23 H20 109.319 1.50 +W4M C22 C23 H21 109.319 1.50 +W4M O24 C23 H20 109.192 1.50 +W4M O24 C23 H21 109.192 1.50 +W4M H20 C23 H21 108.237 1.54 +W4M C23 O24 C25 109.840 1.50 +W4M C26 C25 O24 111.608 1.50 +W4M C26 C25 H22 109.319 1.50 +W4M C26 C25 H23 109.319 1.50 +W4M O24 C25 H22 109.192 1.50 +W4M O24 C25 H23 109.192 1.50 +W4M H22 C25 H23 108.237 1.54 +W4M C28 C27 C19 120.598 1.50 +W4M C28 C27 H24 119.682 1.50 +W4M C19 C27 H24 119.720 1.50 +W4M O30 N29 C31 107.410 3.00 +W4M O30 N29 C03 107.410 3.00 +W4M C31 N29 C03 112.451 3.00 +W4M N29 O30 H25 103.931 3.00 +W4M O32 C31 N29 113.416 2.65 +W4M O32 C31 H26 109.065 1.50 +W4M O32 C31 H27 109.065 1.50 +W4M N29 C31 H26 107.029 3.00 +W4M N29 C31 H27 107.029 3.00 +W4M H26 C31 H27 109.990 3.00 +W4M C31 O32 H28 108.616 1.50 loop_ _chem_comp_tor.comp_id @@ -277,41 +342,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -W4M const_51 C08 C09 C10 C14 180.000 10.0 2 -W4M const_sp2_sp2_3 C14 C10 C11 C12 180.000 5.0 2 -W4M other_tor_1 C15 C14 C10 C11 90.000 10.0 1 -W4M sp3_sp3_54 N29 C03 C04 N05 180.000 10.0 3 -W4M sp3_sp3_42 S02 C03 N29 O30 180.000 10.0 3 -W4M sp2_sp3_2 C13 N05 C04 C03 -90.000 10.0 6 -W4M const_26 C04 N05 N06 N07 180.000 10.0 2 -W4M const_27 N05 N06 N07 C08 0.000 10.0 2 -W4M const_28 C13 C08 N07 N06 0.000 10.0 2 -W4M const_17 C13 C08 C09 C10 0.000 10.0 2 -W4M const_sp2_sp2_5 C10 C11 C12 C13 0.000 5.0 2 -W4M const_24 C12 C13 N05 C04 0.000 10.0 2 -W4M const_13 N07 C08 C13 N05 0.000 10.0 2 -W4M const_10 C11 C12 C13 N05 180.000 10.0 2 -W4M const_47 C17 C18 C19 C20 180.000 10.0 2 -W4M const_44 C20 C19 C27 C28 180.000 10.0 2 -W4M sp3_sp3_10 C22 C23 O24 C25 -60.000 10.0 3 -W4M sp3_sp3_13 C26 C25 O24 C23 60.000 10.0 3 -W4M sp3_sp3_34 C31 N29 O30 H25 180.000 10.0 3 -W4M sp3_sp3_36 O32 C31 N29 O30 180.000 10.0 3 -W4M other_tor_3 C10 C14 C15 C16 180.000 10.0 1 -W4M other_tor_4 C14 C15 C16 C28 90.000 10.0 1 -W4M sp3_sp3_31 N29 C31 O32 H28 180.000 10.0 3 -W4M const_32 C15 C16 C17 C18 180.000 10.0 2 -W4M const_54 C16 C17 C18 C19 0.000 10.0 2 -W4M sp2_sp3_8 C27 C19 C20 N21 -90.000 10.0 6 -W4M sp3_sp3_64 C19 C20 N21 C22 -60.000 10.0 3 -W4M sp3_sp3_70 C23 C22 N21 C20 -60.000 10.0 3 -W4M sp3_sp3_1 N21 C22 C23 O24 60.000 10.0 3 -W4M sp3_sp3_26 C25 C26 N21 C20 180.000 10.0 3 -W4M sp3_sp3_16 O24 C25 C26 N21 -60.000 10.0 3 -W4M const_36 C15 C16 C28 C27 180.000 10.0 2 -W4M const_38 C19 C27 C28 C16 0.000 10.0 2 -W4M sp3_sp3_48 H9 C01 S02 C03 180.000 10.0 3 -W4M sp3_sp3_51 N29 C03 S02 C01 180.000 10.0 3 +W4M const_0 C08 C09 C10 C14 180.000 0.0 1 +W4M const_1 C14 C10 C11 C12 180.000 0.0 1 +W4M sp3_sp3_1 N29 C03 C04 N05 180.000 10.0 3 +W4M sp3_sp3_2 S02 C03 N29 O30 180.000 10.0 3 +W4M sp2_sp3_1 C13 N05 C04 C03 -90.000 20.0 6 +W4M const_2 C04 N05 N06 N07 180.000 0.0 1 +W4M const_3 N05 N06 N07 C08 0.000 0.0 1 +W4M const_4 C13 C08 N07 N06 0.000 0.0 1 +W4M const_5 C13 C08 C09 C10 0.000 0.0 1 +W4M const_6 C10 C11 C12 C13 0.000 0.0 1 +W4M const_7 C12 C13 N05 C04 0.000 0.0 1 +W4M const_8 N07 C08 C13 N05 0.000 0.0 1 +W4M const_9 C11 C12 C13 N05 180.000 0.0 1 +W4M const_10 C17 C18 C19 C20 180.000 0.0 1 +W4M const_11 C20 C19 C27 C28 180.000 0.0 1 +W4M sp3_sp3_3 C22 C23 O24 C25 -60.000 10.0 3 +W4M sp3_sp3_4 C26 C25 O24 C23 60.000 10.0 3 +W4M sp3_sp3_5 C31 N29 O30 H25 180.000 10.0 3 +W4M sp3_sp3_6 O32 C31 N29 O30 -60.000 10.0 3 +W4M sp3_sp3_7 N29 C31 O32 H28 180.000 10.0 3 +W4M const_12 C15 C16 C17 C18 180.000 0.0 1 +W4M const_13 C16 C17 C18 C19 0.000 0.0 1 +W4M sp2_sp3_2 C27 C19 C20 N21 -90.000 20.0 6 +W4M sp3_sp3_8 C19 C20 N21 C22 -60.000 10.0 3 +W4M sp3_sp3_9 C23 C22 N21 C20 -60.000 10.0 3 +W4M sp3_sp3_10 N21 C22 C23 O24 60.000 10.0 3 +W4M sp3_sp3_11 C25 C26 N21 C20 180.000 10.0 3 +W4M sp3_sp3_12 O24 C25 C26 N21 -60.000 10.0 3 +W4M const_14 C15 C16 C28 C27 180.000 0.0 1 +W4M const_15 C19 C27 C28 C16 0.000 0.0 1 +W4M sp3_sp3_13 H9 C01 S02 C03 180.000 10.0 3 +W4M sp3_sp3_14 N29 C03 S02 C01 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -323,14 +385,13 @@ _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign W4M chir_1 C03 S02 N29 C04 positive W4M chir_2 N21 C22 C26 C20 both -W4M chir_3 N29 O30 C03 C31 positive +W4M chir_3 N29 O30 C03 C31 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -W4M plan-1 C04 0.020 W4M plan-1 C08 0.020 W4M plan-1 C09 0.020 W4M plan-1 C10 0.020 @@ -342,20 +403,56 @@ W4M plan-1 H15 0.020 W4M plan-1 H16 0.020 W4M plan-1 H17 0.020 W4M plan-1 N05 0.020 -W4M plan-1 N06 0.020 W4M plan-1 N07 0.020 -W4M plan-2 C15 0.020 -W4M plan-2 C16 0.020 -W4M plan-2 C17 0.020 -W4M plan-2 C18 0.020 -W4M plan-2 C19 0.020 -W4M plan-2 C20 0.020 -W4M plan-2 C27 0.020 -W4M plan-2 C28 0.020 -W4M plan-2 H1 0.020 -W4M plan-2 H18 0.020 -W4M plan-2 H24 0.020 -W4M plan-2 H8 0.020 +W4M plan-2 C04 0.020 +W4M plan-2 C08 0.020 +W4M plan-2 C09 0.020 +W4M plan-2 C12 0.020 +W4M plan-2 C13 0.020 +W4M plan-2 N05 0.020 +W4M plan-2 N06 0.020 +W4M plan-2 N07 0.020 +W4M plan-3 C15 0.020 +W4M plan-3 C16 0.020 +W4M plan-3 C17 0.020 +W4M plan-3 C18 0.020 +W4M plan-3 C19 0.020 +W4M plan-3 C20 0.020 +W4M plan-3 C27 0.020 +W4M plan-3 C28 0.020 +W4M plan-3 H1 0.020 +W4M plan-3 H18 0.020 +W4M plan-3 H24 0.020 +W4M plan-3 H8 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +W4M ring-1 C10 YES +W4M ring-1 C13 YES +W4M ring-1 C08 YES +W4M ring-1 C09 YES +W4M ring-1 C11 YES +W4M ring-1 C12 YES +W4M ring-2 C13 YES +W4M ring-2 N05 YES +W4M ring-2 N06 YES +W4M ring-2 N07 YES +W4M ring-2 C08 YES +W4M ring-3 C17 YES +W4M ring-3 C28 YES +W4M ring-3 C16 YES +W4M ring-3 C18 YES +W4M ring-3 C19 YES +W4M ring-3 C27 YES +W4M ring-4 C22 NO +W4M ring-4 C26 NO +W4M ring-4 N21 NO +W4M ring-4 C23 NO +W4M ring-4 O24 NO +W4M ring-4 C25 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -363,20 +460,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -W4M SMILES ACDLabs 12.01 c2(cc1c(n(CC(SC)N(O)CO)nn1)cc2)C#Cc4ccc(CN3CCOCC3)cc4 -W4M InChI InChI 1.03 InChI=1S/C23H27N5O3S/c1-32-23(28(30)17-29)16-27-22-9-8-19(14-21(22)24-25-27)5-2-18-3-6-20(7-4-18)15-26-10-12-31-13-11-26/h3-4,6-9,14,23,29-30H,10-13,15-17H2,1H3/t23-/m0/s1 -W4M InChIKey InChI 1.03 AMIXUMKMQGGIQQ-QHCPKHFHSA-N -W4M SMILES_CANONICAL CACTVS 3.385 CS[C@@H](Cn1nnc2cc(ccc12)C#Cc3ccc(CN4CCOCC4)cc3)N(O)CO -W4M SMILES CACTVS 3.385 CS[CH](Cn1nnc2cc(ccc12)C#Cc3ccc(CN4CCOCC4)cc3)N(O)CO -W4M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CS[C@@H](Cn1c2ccc(cc2nn1)C#Cc3ccc(cc3)CN4CCOCC4)N(CO)O -W4M SMILES "OpenEye OEToolkits" 2.0.7 CSC(Cn1c2ccc(cc2nn1)C#Cc3ccc(cc3)CN4CCOCC4)N(CO)O +W4M SMILES ACDLabs 12.01 "c2(cc1c(n(CC(SC)N(O)CO)nn1)cc2)C#Cc4ccc(CN3CCOCC3)cc4" +W4M InChI InChI 1.03 "InChI=1S/C23H27N5O3S/c1-32-23(28(30)17-29)16-27-22-9-8-19(14-21(22)24-25-27)5-2-18-3-6-20(7-4-18)15-26-10-12-31-13-11-26/h3-4,6-9,14,23,29-30H,10-13,15-17H2,1H3/t23-/m0/s1" +W4M InChIKey InChI 1.03 AMIXUMKMQGGIQQ-QHCPKHFHSA-N +W4M SMILES_CANONICAL CACTVS 3.385 "CS[C@@H](Cn1nnc2cc(ccc12)C#Cc3ccc(CN4CCOCC4)cc3)N(O)CO" +W4M SMILES CACTVS 3.385 "CS[CH](Cn1nnc2cc(ccc12)C#Cc3ccc(CN4CCOCC4)cc3)N(O)CO" +W4M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS[C@@H](Cn1c2ccc(cc2nn1)C#Cc3ccc(cc3)CN4CCOCC4)N(CO)O" +W4M SMILES "OpenEye OEToolkits" 2.0.7 "CSC(Cn1c2ccc(cc2nn1)C#Cc3ccc(cc3)CN4CCOCC4)N(CO)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -W4M acedrg 243 "dictionary generator" -W4M acedrg_database 11 "data source" -W4M rdkit 2017.03.2 "Chemoinformatics tool" -W4M refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +W4M acedrg 326 "dictionary generator" +W4M acedrg_database 12 "data source" +W4M rdkit 2023.03.3 "Chemoinformatics tool" +W4M servalcat 0.4.120 'optimization tool' diff --git a/w/W4P.cif b/w/W4P.cif index f17234025..68e7b862f 100644 --- a/w/W4P.cif +++ b/w/W4P.cif @@ -7,142 +7,203 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -W4P W4P N-hydroxy-N-[(1S)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide NON-POLYMER 55 33 . +W4P W4P "N-hydroxy-N-[(1S)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide" NON-POLYMER 55 33 . data_comp_W4P loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -W4P C10 C CR6 0 4.261 -5.729 23.191 -W4P C13 C CR56 0 5.986 -5.400 21.058 -W4P C15 C CSP 0 2.572 -6.070 25.183 -W4P C17 C CR16 0 1.985 -5.873 27.568 -W4P C20 C CH2 0 -1.034 -7.044 29.560 -W4P C22 C CR15 0 -0.150 -9.240 30.404 -W4P C26 C CH2 0 -3.574 -8.819 29.236 -W4P C28 C CR16 0 -0.388 -7.219 27.129 -W4P C01 C CH3 0 5.952 -1.641 17.388 -W4P S02 S S2 0 5.595 -3.292 17.987 -W4P C03 C CH1 0 7.244 -4.046 18.004 -W4P C04 C CH2 0 7.251 -5.321 18.841 -W4P N05 N NR5 0 7.041 -5.073 20.258 -W4P N06 N NRD5 0 7.991 -4.423 20.982 -W4P N07 N NRD5 0 7.583 -4.320 22.215 -W4P C08 C CR56 0 6.343 -4.912 22.311 -W4P C09 C CR16 0 5.476 -5.073 23.402 -W4P C11 C CR16 0 3.925 -6.211 21.916 -W4P C12 C CR16 0 4.774 -6.057 20.838 -W4P C14 C CSP 0 3.344 -5.913 24.283 -W4P C16 C CR6 0 1.674 -6.311 26.279 -W4P C18 C CR16 0 1.115 -6.109 28.621 -W4P C19 C CR6 0 -0.083 -6.785 28.415 -W4P N21 N NR5 0 -1.151 -8.464 29.893 -W4P C23 C CR15 0 -0.665 -10.475 30.566 -W4P N24 N NRD5 0 -1.984 -10.500 30.165 -W4P C25 C CR5 0 -2.253 -9.267 29.761 -W4P O27 O OH1 0 -4.212 -7.923 30.130 -W4P C29 C CR16 0 0.469 -6.989 26.082 -W4P N30 N N 0 7.661 -4.316 16.626 -W4P O31 O OH1 0 6.866 -5.207 15.953 -W4P C32 C C1 0 8.718 -3.763 16.034 -W4P O33 O O 0 9.062 -3.994 14.873 -W4P H1 H H 0 2.792 -5.414 27.723 -W4P H2 H H 0 -1.918 -6.691 29.325 -W4P H3 H H 0 -0.720 -6.560 30.355 -W4P H4 H H 0 0.723 -8.954 30.600 -W4P H5 H H 0 -4.146 -9.590 29.098 -W4P H6 H H 0 -3.450 -8.380 28.380 -W4P H7 H H 0 -1.197 -7.679 26.974 -W4P H8 H H 0 5.144 -1.115 17.396 -W4P H9 H H 0 6.295 -1.693 16.488 -W4P H10 H H 0 6.611 -1.228 17.960 -W4P H11 H H 0 7.874 -3.401 18.406 -W4P H12 H H 0 8.110 -5.773 18.721 -W4P H13 H H 0 6.548 -5.918 18.516 -W4P H14 H H 0 5.704 -4.747 24.257 -W4P H15 H H 0 3.102 -6.651 21.792 -W4P H16 H H 0 4.539 -6.384 19.988 -W4P H17 H H 0 1.339 -5.806 29.485 -W4P H18 H H 0 -0.196 -11.218 30.905 -W4P H19 H H 0 -4.999 -7.739 29.821 -W4P H20 H H 0 0.241 -7.293 25.221 -W4P H21 H H 0 6.389 -4.745 15.389 -W4P H22 H H 0 9.248 -3.142 16.547 +W4P C10 C1 C CR6 0 4.411 -6.056 22.980 +W4P C13 C2 C CR56 0 6.178 -5.628 20.905 +W4P C15 C3 C CSP 0 2.671 -6.435 24.906 +W4P C17 C4 C CR16 0 1.978 -6.145 27.246 +W4P C20 C5 C CH2 0 -1.225 -7.012 29.091 +W4P C22 C6 C CR15 0 -0.162 -9.077 30.050 +W4P C26 C7 C CH2 0 -3.794 -8.634 29.971 +W4P C28 C8 C CR16 0 -0.468 -7.291 26.706 +W4P C01 C9 C CH3 0 5.664 -1.701 17.815 +W4P S02 S1 S S2 0 5.534 -3.453 18.143 +W4P C03 C10 C CH1 0 7.263 -4.026 18.019 +W4P C04 C11 C CH2 0 7.466 -5.374 18.712 +W4P N05 N1 N NH0 0 7.274 -5.314 20.154 +W4P N06 N2 N N20 0 8.283 -4.899 20.955 +W4P N07 N3 N N20 0 7.883 -4.927 22.193 +W4P C08 C12 C CR56 0 6.581 -5.373 22.216 +W4P C09 C13 C CR16 0 5.690 -5.588 23.268 +W4P C11 C14 C CR16 0 4.031 -6.301 21.650 +W4P C12 C15 C CR16 0 4.899 -6.094 20.604 +W4P C14 C16 C CSP 0 3.471 -6.280 24.031 +W4P C16 C17 C CR6 0 1.701 -6.582 25.954 +W4P C18 C18 C CR16 0 1.039 -6.285 28.250 +W4P C19 C19 C CR6 0 -0.194 -6.858 27.992 +W4P N21 N4 N NH0 0 -1.270 -8.333 29.723 +W4P C23 C20 C CR15 0 -0.623 -10.211 30.614 +W4P N24 N5 N N20 0 -2.002 -10.200 30.660 +W4P C25 C21 C CR5 0 -2.371 -9.057 30.121 +W4P O27 O1 O OH1 0 -4.109 -7.544 30.823 +W4P C29 C22 C CR16 0 0.457 -7.156 25.702 +W4P N30 N6 N NH0 0 7.727 -4.093 16.627 +W4P O31 O2 O OH1 0 6.875 -4.788 15.747 +W4P C32 C23 C C1 0 8.860 -3.563 16.143 +W4P O33 O3 O O 0 9.224 -3.636 14.977 +W4P H1 H1 H H 0 2.813 -5.752 27.439 +W4P H2 H2 H H 0 -2.108 -6.806 28.720 +W4P H3 H3 H H 0 -1.050 -6.345 29.792 +W4P H4 H4 H H 0 0.738 -8.836 29.898 +W4P H5 H5 H H 0 -4.386 -9.392 30.177 +W4P H6 H6 H H 0 -3.970 -8.385 29.037 +W4P H7 H7 H H 0 -1.306 -7.683 26.517 +W4P H8 H8 H H 0 4.784 -1.284 17.856 +W4P H9 H9 H H 0 6.040 -1.551 16.927 +W4P H10 H10 H H 0 6.243 -1.276 18.474 +W4P H11 H11 H H 0 7.800 -3.348 18.500 +W4P H12 H12 H H 0 8.372 -5.689 18.526 +W4P H13 H13 H H 0 6.840 -6.020 18.333 +W4P H14 H14 H H 0 5.953 -5.418 24.157 +W4P H15 H15 H H 0 3.160 -6.617 21.468 +W4P H16 H16 H H 0 4.634 -6.263 19.717 +W4P H17 H17 H H 0 1.241 -5.986 29.122 +W4P H18 H18 H H 0 -0.079 -10.923 30.938 +W4P H19 H19 H H 0 -4.929 -7.333 30.709 +W4P H20 H20 H H 0 0.249 -7.457 24.833 +W4P H21 H21 H H 0 6.353 -4.172 15.344 +W4P H22 H22 H H 0 9.420 -3.098 16.750 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +W4P C10 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC){1|C<3>,1|H<1>,1|N<2>} +W4P C13 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|C<3>,2|H<1>} +W4P C15 C(C[6a]C[6a]2)(CC[6a]) +W4P C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +W4P C20 C(C[6a]C[6a]2)(N[5a]C[5a]2)(H)2 +W4P C22 C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>} +W4P C26 C(C[5a]N[5a]2)(OH)(H)2 +W4P C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +W4P C01 C(SC)(H)3 +W4P S02 S(CCHN)(CH3) +W4P C03 C(CN[5a]HH)(NCO)(SC)(H) +W4P C04 C(N[5a]C[5a,6a]N[5a])(CHNS)(H)2 +W4P N05 N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH){1|H<1>,2|C<3>} +W4P N06 N[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]){2|C<3>} +W4P N07 N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>} +W4P C08 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<2>,1|C<3>,1|C<4>,1|H<1>} +W4P C09 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +W4P C11 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<3>} +W4P C12 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>,2|N<2>} +W4P C14 C(C[6a]C[6a]2)(CC[6a]) +W4P C16 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +W4P C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +W4P C19 C[6a](C[6a]C[6a]H)2(CN[5a]HH){1|C<3>,2|H<1>} +W4P N21 N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]HH){1|H<1>} +W4P C23 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|C<4>} +W4P N24 N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<4>,1|H<1>} +W4P C25 C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHHO){2|H<1>} +W4P O27 O(CC[5a]HH)(H) +W4P C29 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +W4P N30 N(CCHS)(CHO)(OH) +W4P O31 O(NCC)(H) +W4P C32 C(NCO)(H)(O) +W4P O33 O(CHN) +W4P H1 H(C[6a]C[6a]2) +W4P H2 H(CC[6a]N[5a]H) +W4P H3 H(CC[6a]N[5a]H) +W4P H4 H(C[5a]C[5a]N[5a]) +W4P H5 H(CC[5a]HO) +W4P H6 H(CC[5a]HO) +W4P H7 H(C[6a]C[6a]2) +W4P H8 H(CHHS) +W4P H9 H(CHHS) +W4P H10 H(CHHS) +W4P H11 H(CCNS) +W4P H12 H(CN[5a]CH) +W4P H13 H(CN[5a]CH) +W4P H14 H(C[6a]C[5a,6a]C[6a]) +W4P H15 H(C[6a]C[6a]2) +W4P H16 H(C[6a]C[5a,6a]C[6a]) +W4P H17 H(C[6a]C[6a]2) +W4P H18 H(C[5a]C[5a]N[5a]) +W4P H19 H(OC) +W4P H20 H(C[6a]C[6a]2) +W4P H21 H(ON) +W4P H22 H(CNO) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -W4P C32 O33 DOUBLE n 1.232 0.0100 1.232 0.0100 -W4P N30 O31 SINGLE n 1.366 0.0200 1.366 0.0200 -W4P N30 C32 SINGLE n 1.324 0.0200 1.324 0.0200 -W4P C03 N30 SINGLE n 1.459 0.0153 1.459 0.0153 -W4P S02 C03 SINGLE n 1.813 0.0168 1.813 0.0168 -W4P C03 C04 SINGLE n 1.525 0.0100 1.525 0.0100 -W4P C01 S02 SINGLE n 1.792 0.0100 1.792 0.0100 -W4P C04 N05 SINGLE n 1.453 0.0100 1.453 0.0100 -W4P N05 N06 SINGLE y 1.360 0.0100 1.360 0.0100 -W4P C13 N05 SINGLE y 1.364 0.0100 1.364 0.0100 +W4P C32 O33 DOUBLE n 1.221 0.0200 1.221 0.0200 +W4P N30 O31 SINGLE n 1.406 0.0113 1.406 0.0113 +W4P N30 C32 SINGLE n 1.325 0.0200 1.325 0.0200 +W4P C03 N30 SINGLE n 1.455 0.0190 1.455 0.0190 +W4P S02 C03 SINGLE n 1.825 0.0100 1.825 0.0100 +W4P C03 C04 SINGLE n 1.527 0.0117 1.527 0.0117 +W4P C01 S02 SINGLE n 1.786 0.0200 1.786 0.0200 +W4P C04 N05 SINGLE n 1.454 0.0100 1.454 0.0100 +W4P N05 N06 SINGLE y 1.353 0.0100 1.353 0.0100 +W4P C13 N05 SINGLE y 1.365 0.0100 1.365 0.0100 W4P C13 C12 DOUBLE y 1.393 0.0100 1.393 0.0100 -W4P C11 C12 SINGLE y 1.378 0.0106 1.378 0.0106 +W4P C11 C12 SINGLE y 1.375 0.0100 1.375 0.0100 W4P N06 N07 DOUBLE y 1.302 0.0100 1.302 0.0100 -W4P C13 C08 SINGLE y 1.389 0.0100 1.389 0.0100 -W4P C10 C11 DOUBLE y 1.399 0.0124 1.399 0.0124 +W4P C13 C08 SINGLE y 1.395 0.0100 1.395 0.0100 +W4P C10 C11 DOUBLE y 1.405 0.0100 1.405 0.0100 W4P N07 C08 SINGLE y 1.377 0.0100 1.377 0.0100 -W4P C08 C09 DOUBLE y 1.397 0.0114 1.397 0.0114 -W4P C10 C09 SINGLE y 1.392 0.0107 1.392 0.0107 -W4P C10 C14 SINGLE n 1.437 0.0100 1.437 0.0100 -W4P C15 C14 TRIPLE n 1.196 0.0181 1.196 0.0181 -W4P C15 C16 SINGLE n 1.437 0.0100 1.437 0.0100 -W4P C16 C29 SINGLE y 1.393 0.0105 1.393 0.0105 -W4P C28 C29 DOUBLE y 1.369 0.0100 1.369 0.0100 -W4P C17 C16 DOUBLE y 1.393 0.0105 1.393 0.0105 -W4P C28 C19 SINGLE y 1.387 0.0100 1.387 0.0100 -W4P C17 C18 SINGLE y 1.383 0.0100 1.383 0.0100 -W4P C18 C19 DOUBLE y 1.387 0.0100 1.387 0.0100 -W4P C20 C19 SINGLE n 1.510 0.0100 1.510 0.0100 -W4P C20 N21 SINGLE n 1.462 0.0100 1.462 0.0100 -W4P N21 C25 SINGLE y 1.368 0.0100 1.368 0.0100 -W4P C22 N21 SINGLE y 1.366 0.0100 1.366 0.0100 -W4P C26 C25 SINGLE n 1.489 0.0100 1.489 0.0100 -W4P C26 O27 SINGLE n 1.417 0.0100 1.417 0.0100 -W4P N24 C25 DOUBLE y 1.324 0.0100 1.324 0.0100 +W4P C08 C09 DOUBLE y 1.397 0.0119 1.397 0.0119 +W4P C10 C09 SINGLE y 1.392 0.0100 1.392 0.0100 +W4P C10 C14 SINGLE n 1.428 0.0107 1.428 0.0107 +W4P C15 C14 TRIPLE n 1.196 0.0158 1.196 0.0158 +W4P C15 C16 SINGLE n 1.436 0.0111 1.436 0.0111 +W4P C16 C29 SINGLE y 1.393 0.0121 1.393 0.0121 +W4P C28 C29 DOUBLE y 1.372 0.0100 1.372 0.0100 +W4P C17 C16 DOUBLE y 1.393 0.0121 1.393 0.0121 +W4P C28 C19 SINGLE y 1.382 0.0125 1.382 0.0125 +W4P C17 C18 SINGLE y 1.382 0.0100 1.382 0.0100 +W4P C18 C19 DOUBLE y 1.382 0.0125 1.382 0.0125 +W4P C20 C19 SINGLE n 1.512 0.0100 1.512 0.0100 +W4P C20 N21 SINGLE n 1.460 0.0100 1.460 0.0100 +W4P N21 C25 SINGLE y 1.367 0.0136 1.367 0.0136 +W4P C22 N21 SINGLE y 1.373 0.0100 1.373 0.0100 +W4P C26 C25 SINGLE n 1.491 0.0100 1.491 0.0100 +W4P C26 O27 SINGLE n 1.418 0.0100 1.418 0.0100 +W4P N24 C25 DOUBLE y 1.313 0.0185 1.313 0.0185 W4P C22 C23 DOUBLE y 1.349 0.0100 1.349 0.0100 -W4P C23 N24 SINGLE y 1.379 0.0100 1.379 0.0100 -W4P C17 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -W4P C20 H2 SINGLE n 1.089 0.0100 0.982 0.0178 -W4P C20 H3 SINGLE n 1.089 0.0100 0.982 0.0178 -W4P C22 H4 SINGLE n 1.082 0.0130 0.939 0.0102 -W4P C26 H5 SINGLE n 1.089 0.0100 0.970 0.0100 -W4P C26 H6 SINGLE n 1.089 0.0100 0.970 0.0100 -W4P C28 H7 SINGLE n 1.082 0.0130 0.943 0.0173 -W4P C01 H8 SINGLE n 1.089 0.0100 0.965 0.0170 -W4P C01 H9 SINGLE n 1.089 0.0100 0.965 0.0170 -W4P C01 H10 SINGLE n 1.089 0.0100 0.965 0.0170 -W4P C03 H11 SINGLE n 1.089 0.0100 0.987 0.0180 -W4P C04 H12 SINGLE n 1.089 0.0100 0.978 0.0180 -W4P C04 H13 SINGLE n 1.089 0.0100 0.978 0.0180 -W4P C09 H14 SINGLE n 1.082 0.0130 0.943 0.0169 -W4P C11 H15 SINGLE n 1.082 0.0130 0.941 0.0161 -W4P C12 H16 SINGLE n 1.082 0.0130 0.940 0.0168 -W4P C18 H17 SINGLE n 1.082 0.0130 0.943 0.0173 -W4P C23 H18 SINGLE n 1.082 0.0130 0.941 0.0103 -W4P O27 H19 SINGLE n 0.970 0.0120 0.866 0.0200 -W4P C29 H20 SINGLE n 1.082 0.0130 0.941 0.0168 -W4P O31 H21 SINGLE n 0.970 0.0120 0.871 0.0200 -W4P C32 H22 SINGLE n 1.082 0.0130 0.964 0.0200 +W4P C23 N24 SINGLE y 1.380 0.0100 1.380 0.0100 +W4P C17 H1 SINGLE n 1.085 0.0150 0.943 0.0163 +W4P C20 H2 SINGLE n 1.092 0.0100 0.982 0.0192 +W4P C20 H3 SINGLE n 1.092 0.0100 0.982 0.0192 +W4P C22 H4 SINGLE n 1.085 0.0150 0.944 0.0160 +W4P C26 H5 SINGLE n 1.092 0.0100 0.983 0.0200 +W4P C26 H6 SINGLE n 1.092 0.0100 0.983 0.0200 +W4P C28 H7 SINGLE n 1.085 0.0150 0.944 0.0143 +W4P C01 H8 SINGLE n 1.092 0.0100 0.975 0.0110 +W4P C01 H9 SINGLE n 1.092 0.0100 0.975 0.0110 +W4P C01 H10 SINGLE n 1.092 0.0100 0.975 0.0110 +W4P C03 H11 SINGLE n 1.092 0.0100 0.988 0.0199 +W4P C04 H12 SINGLE n 1.092 0.0100 0.977 0.0200 +W4P C04 H13 SINGLE n 1.092 0.0100 0.977 0.0200 +W4P C09 H14 SINGLE n 1.085 0.0150 0.942 0.0197 +W4P C11 H15 SINGLE n 1.085 0.0150 0.944 0.0168 +W4P C12 H16 SINGLE n 1.085 0.0150 0.941 0.0169 +W4P C18 H17 SINGLE n 1.085 0.0150 0.944 0.0143 +W4P C23 H18 SINGLE n 1.085 0.0150 0.953 0.0200 +W4P O27 H19 SINGLE n 0.972 0.0180 0.854 0.0200 +W4P C29 H20 SINGLE n 1.085 0.0150 0.943 0.0163 +W4P O31 H21 SINGLE n 0.972 0.0180 0.902 0.0200 +W4P C32 H22 SINGLE n 1.085 0.0150 0.946 0.0200 loop_ _chem_comp_angle.comp_id @@ -151,101 +212,101 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -W4P C11 C10 C09 120.381 1.50 -W4P C11 C10 C14 119.548 1.50 -W4P C09 C10 C14 120.071 1.50 -W4P N05 C13 C12 133.581 1.50 -W4P N05 C13 C08 104.170 1.50 -W4P C12 C13 C08 122.249 1.50 -W4P C14 C15 C16 177.489 1.61 -W4P C16 C17 C18 120.675 1.50 -W4P C16 C17 H1 119.714 1.50 -W4P C18 C17 H1 119.611 1.50 -W4P C19 C20 N21 112.991 1.50 -W4P C19 C20 H2 109.049 1.50 -W4P C19 C20 H3 109.049 1.50 -W4P N21 C20 H2 108.720 1.50 -W4P N21 C20 H3 108.720 1.50 -W4P H2 C20 H3 107.959 1.50 -W4P N21 C22 C23 106.781 1.50 -W4P N21 C22 H4 125.805 1.86 -W4P C23 C22 H4 127.414 1.85 -W4P C25 C26 O27 111.688 1.50 -W4P C25 C26 H5 109.684 1.50 -W4P C25 C26 H6 109.684 1.50 -W4P O27 C26 H5 109.239 1.50 -W4P O27 C26 H6 109.239 1.50 -W4P H5 C26 H6 108.172 1.50 -W4P C29 C28 C19 120.810 1.50 -W4P C29 C28 H7 119.576 1.50 -W4P C19 C28 H7 119.614 1.50 -W4P S02 C01 H8 109.465 1.50 -W4P S02 C01 H9 109.465 1.50 -W4P S02 C01 H10 109.465 1.50 -W4P H8 C01 H9 109.509 1.50 -W4P H8 C01 H10 109.509 1.50 -W4P H9 C01 H10 109.509 1.50 -W4P C03 S02 C01 101.840 1.86 -W4P N30 C03 S02 109.471 3.00 -W4P N30 C03 C04 111.308 2.28 -W4P N30 C03 H11 109.172 1.50 -W4P S02 C03 C04 112.239 3.00 -W4P S02 C03 H11 109.066 1.50 -W4P C04 C03 H11 109.435 1.50 -W4P C03 C04 N05 112.960 1.50 -W4P C03 C04 H12 108.927 1.50 -W4P C03 C04 H13 108.927 1.50 -W4P N05 C04 H12 109.095 1.50 -W4P N05 C04 H13 109.095 1.50 -W4P H12 C04 H13 107.991 1.50 -W4P C04 N05 N06 119.860 1.50 -W4P C04 N05 C13 130.039 1.50 -W4P N06 N05 C13 110.101 1.50 -W4P N05 N06 N07 108.841 1.50 -W4P N06 N07 C08 108.269 1.50 -W4P C13 C08 N07 108.619 1.50 -W4P C13 C08 C09 120.050 1.50 -W4P N07 C08 C09 131.330 1.50 -W4P C08 C09 C10 118.008 1.50 -W4P C08 C09 H14 121.218 1.50 -W4P C10 C09 H14 120.774 1.50 -W4P C12 C11 C10 121.644 1.50 -W4P C12 C11 H15 119.059 1.50 -W4P C10 C11 H15 119.297 1.50 -W4P C13 C12 C11 117.668 1.50 -W4P C13 C12 H16 121.519 1.50 -W4P C11 C12 H16 120.813 1.50 +W4P C11 C10 C09 120.333 1.50 +W4P C11 C10 C14 119.384 1.50 +W4P C09 C10 C14 120.283 1.50 +W4P N05 C13 C12 133.906 1.50 +W4P N05 C13 C08 104.152 1.50 +W4P C12 C13 C08 121.942 1.50 +W4P C14 C15 C16 180.000 3.00 +W4P C16 C17 C18 120.626 1.50 +W4P C16 C17 H1 119.732 1.50 +W4P C18 C17 H1 119.643 1.50 +W4P C19 C20 N21 114.395 1.83 +W4P C19 C20 H2 109.083 1.50 +W4P C19 C20 H3 109.083 1.50 +W4P N21 C20 H2 108.460 1.50 +W4P N21 C20 H3 108.460 1.50 +W4P H2 C20 H3 107.993 2.47 +W4P N21 C22 C23 106.255 1.50 +W4P N21 C22 H4 126.220 1.83 +W4P C23 C22 H4 127.526 3.00 +W4P C25 C26 O27 111.612 1.50 +W4P C25 C26 H5 109.651 1.50 +W4P C25 C26 H6 109.651 1.50 +W4P O27 C26 H5 109.702 1.95 +W4P O27 C26 H6 109.702 1.95 +W4P H5 C26 H6 107.191 3.00 +W4P C29 C28 C19 120.781 1.50 +W4P C29 C28 H7 119.591 1.50 +W4P C19 C28 H7 119.625 1.50 +W4P S02 C01 H8 110.570 1.50 +W4P S02 C01 H9 110.570 1.50 +W4P S02 C01 H10 110.570 1.50 +W4P H8 C01 H9 109.569 2.44 +W4P H8 C01 H10 109.569 2.44 +W4P H9 C01 H10 109.569 2.44 +W4P C03 S02 C01 101.799 3.00 +W4P N30 C03 S02 113.051 2.56 +W4P N30 C03 C04 111.258 3.00 +W4P N30 C03 H11 109.162 1.50 +W4P S02 C03 C04 112.610 3.00 +W4P S02 C03 H11 107.558 2.40 +W4P C04 C03 H11 109.190 1.50 +W4P C03 C04 N05 112.954 1.50 +W4P C03 C04 H12 108.885 1.50 +W4P C03 C04 H13 108.885 1.50 +W4P N05 C04 H12 109.117 1.50 +W4P N05 C04 H13 109.117 1.50 +W4P H12 C04 H13 107.982 1.50 +W4P C04 N05 N06 119.979 1.50 +W4P C04 N05 C13 129.922 1.50 +W4P N06 N05 C13 110.100 1.50 +W4P N05 N06 N07 108.853 1.50 +W4P N06 N07 C08 108.278 1.50 +W4P C13 C08 N07 108.617 1.50 +W4P C13 C08 C09 119.769 1.50 +W4P N07 C08 C09 131.614 1.50 +W4P C08 C09 C10 119.089 1.50 +W4P C08 C09 H14 120.195 1.50 +W4P C10 C09 H14 120.716 1.50 +W4P C12 C11 C10 121.408 1.50 +W4P C12 C11 H15 119.137 1.50 +W4P C10 C11 H15 119.454 1.50 +W4P C13 C12 C11 117.459 1.50 +W4P C13 C12 H16 121.671 1.50 +W4P C11 C12 H16 120.871 1.50 W4P C10 C14 C15 180.000 3.00 -W4P C15 C16 C29 120.773 1.50 -W4P C15 C16 C17 120.773 1.50 -W4P C29 C16 C17 118.454 1.50 -W4P C17 C18 C19 120.810 1.50 -W4P C17 C18 H17 119.576 1.50 -W4P C19 C18 H17 119.614 1.50 -W4P C28 C19 C18 118.576 1.50 -W4P C28 C19 C20 120.712 1.50 -W4P C18 C19 C20 120.712 1.50 -W4P C20 N21 C25 126.702 1.50 -W4P C20 N21 C22 125.898 1.55 -W4P C25 N21 C22 107.400 1.50 -W4P C22 C23 N24 110.285 1.50 -W4P C22 C23 H18 125.217 1.50 -W4P N24 C23 H18 124.499 1.50 -W4P C25 N24 C23 104.963 1.50 -W4P N21 C25 C26 124.282 1.50 -W4P N21 C25 N24 110.568 1.50 -W4P C26 C25 N24 125.150 1.50 -W4P C26 O27 H19 108.651 2.93 -W4P C16 C29 C28 120.675 1.50 -W4P C16 C29 H20 119.714 1.50 -W4P C28 C29 H20 119.611 1.50 -W4P O31 N30 C32 121.147 2.14 -W4P O31 N30 C03 114.417 3.00 -W4P C32 N30 C03 124.436 2.35 -W4P N30 O31 H21 106.835 3.00 -W4P O33 C32 N30 123.822 1.98 -W4P O33 C32 H22 118.502 2.29 -W4P N30 C32 H22 117.675 2.15 +W4P C15 C16 C29 120.730 1.50 +W4P C15 C16 C17 120.730 1.50 +W4P C29 C16 C17 118.539 1.50 +W4P C17 C18 C19 120.781 1.50 +W4P C17 C18 H17 119.591 1.50 +W4P C19 C18 H17 119.625 1.50 +W4P C28 C19 C18 118.655 1.50 +W4P C28 C19 C20 120.672 2.12 +W4P C18 C19 C20 120.672 2.12 +W4P C20 N21 C25 127.162 1.50 +W4P C20 N21 C22 125.259 2.57 +W4P C25 N21 C22 107.579 1.50 +W4P C22 C23 N24 110.353 1.50 +W4P C22 C23 H18 125.214 2.93 +W4P N24 C23 H18 124.433 1.70 +W4P C25 N24 C23 105.182 1.50 +W4P N21 C25 C26 124.546 1.50 +W4P N21 C25 N24 110.632 1.50 +W4P C26 C25 N24 124.822 1.50 +W4P C26 O27 H19 108.835 1.50 +W4P C16 C29 C28 120.626 1.50 +W4P C16 C29 H20 119.732 1.50 +W4P C28 C29 H20 119.643 1.50 +W4P O31 N30 C32 120.056 3.00 +W4P O31 N30 C03 115.316 3.00 +W4P C32 N30 C03 124.628 3.00 +W4P N30 O31 H21 106.516 3.00 +W4P O33 C32 N30 124.507 3.00 +W4P O33 C32 H22 119.086 3.00 +W4P N30 C32 H22 116.408 3.00 loop_ _chem_comp_tor.comp_id @@ -257,40 +318,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -W4P const_63 C08 C09 C10 C14 180.000 10.0 2 -W4P const_sp2_sp2_3 C14 C10 C11 C12 180.000 5.0 2 -W4P other_tor_1 C15 C14 C10 C11 90.000 10.0 1 -W4P sp3_sp3_4 N30 C03 C04 N05 180.000 10.0 3 -W4P sp2_sp3_3 O31 N30 C03 S02 0.000 10.0 6 -W4P sp2_sp3_10 N06 N05 C04 C03 -90.000 10.0 6 -W4P const_26 C04 N05 N06 N07 180.000 10.0 2 -W4P const_27 N05 N06 N07 C08 0.000 10.0 2 -W4P const_28 C13 C08 N07 N06 0.000 10.0 2 -W4P const_17 C13 C08 C09 C10 0.000 10.0 2 -W4P const_sp2_sp2_5 C10 C11 C12 C13 0.000 5.0 2 -W4P const_24 C12 C13 N05 C04 0.000 10.0 2 -W4P const_13 N07 C08 C13 N05 0.000 10.0 2 -W4P const_10 C11 C12 C13 N05 180.000 10.0 2 -W4P const_36 C15 C16 C29 C28 180.000 10.0 2 -W4P const_47 C17 C18 C19 C20 180.000 10.0 2 -W4P const_57 C26 C25 N21 C20 0.000 10.0 2 -W4P const_60 C22 C23 N24 C25 0.000 10.0 2 -W4P const_59 C26 C25 N24 C23 180.000 10.0 2 -W4P sp2_sp2_2 O33 C32 N30 O31 0.000 5.0 2 -W4P other_tor_3 C10 C14 C15 C16 180.000 10.0 1 -W4P other_tor_4 C14 C15 C16 C29 90.000 10.0 1 -W4P const_32 C15 C16 C17 C18 180.000 10.0 2 -W4P const_66 C16 C17 C18 C19 0.000 10.0 2 -W4P sp2_sp3_16 C28 C19 C20 N21 -90.000 10.0 6 -W4P sp2_sp3_22 C25 N21 C20 C19 -90.000 10.0 6 -W4P const_51 C23 C22 N21 C20 180.000 10.0 2 -W4P const_70 N21 C22 C23 N24 0.000 10.0 2 -W4P sp2_sp3_28 N21 C25 C26 O27 -90.000 10.0 6 -W4P sp3_sp3_16 C25 C26 O27 H19 180.000 10.0 3 -W4P const_44 C20 C19 C28 C29 180.000 10.0 2 -W4P const_38 C19 C28 C29 C16 0.000 10.0 2 -W4P sp3_sp3_13 H8 C01 S02 C03 180.000 10.0 3 -W4P sp3_sp3_1 N30 C03 S02 C01 180.000 10.0 3 +W4P const_0 C08 C09 C10 C14 180.000 0.0 1 +W4P const_1 C14 C10 C11 C12 180.000 0.0 1 +W4P sp3_sp3_1 N30 C03 C04 N05 180.000 10.0 3 +W4P sp2_sp3_1 O31 N30 C03 S02 0.000 20.0 6 +W4P sp2_sp3_2 N06 N05 C04 C03 -90.000 20.0 6 +W4P const_2 C04 N05 N06 N07 180.000 0.0 1 +W4P const_3 N05 N06 N07 C08 0.000 0.0 1 +W4P const_4 C13 C08 N07 N06 0.000 0.0 1 +W4P const_5 C13 C08 C09 C10 0.000 0.0 1 +W4P const_6 C10 C11 C12 C13 0.000 0.0 1 +W4P const_7 C12 C13 N05 C04 0.000 0.0 1 +W4P const_8 N07 C08 C13 N05 0.000 0.0 1 +W4P const_9 C11 C12 C13 N05 180.000 0.0 1 +W4P const_10 C15 C16 C29 C28 180.000 0.0 1 +W4P const_11 C17 C18 C19 C20 180.000 0.0 1 +W4P const_12 C26 C25 N21 C20 0.000 0.0 1 +W4P const_13 C22 C23 N24 C25 0.000 0.0 1 +W4P const_14 C26 C25 N24 C23 180.000 0.0 1 +W4P sp2_sp2_1 O33 C32 N30 O31 0.000 5.0 2 +W4P const_15 C15 C16 C17 C18 180.000 0.0 1 +W4P const_16 C16 C17 C18 C19 0.000 0.0 1 +W4P sp2_sp3_3 C28 C19 C20 N21 -90.000 20.0 6 +W4P sp2_sp3_4 C25 N21 C20 C19 -90.000 20.0 6 +W4P const_17 C23 C22 N21 C20 180.000 0.0 1 +W4P const_18 N21 C22 C23 N24 0.000 0.0 1 +W4P sp2_sp3_5 N21 C25 C26 O27 -90.000 20.0 6 +W4P sp3_sp3_2 C25 C26 O27 H19 180.000 10.0 3 +W4P const_19 C20 C19 C28 C29 180.000 0.0 1 +W4P const_20 C19 C28 C29 C16 0.000 0.0 1 +W4P sp3_sp3_3 H8 C01 S02 C03 180.000 10.0 3 +W4P sp3_sp3_4 N30 C03 S02 C01 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -307,7 +365,6 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -W4P plan-1 C04 0.020 W4P plan-1 C08 0.020 W4P plan-1 C09 0.020 W4P plan-1 C10 0.020 @@ -319,37 +376,72 @@ W4P plan-1 H14 0.020 W4P plan-1 H15 0.020 W4P plan-1 H16 0.020 W4P plan-1 N05 0.020 -W4P plan-1 N06 0.020 W4P plan-1 N07 0.020 -W4P plan-2 C15 0.020 -W4P plan-2 C16 0.020 -W4P plan-2 C17 0.020 -W4P plan-2 C18 0.020 -W4P plan-2 C19 0.020 -W4P plan-2 C20 0.020 -W4P plan-2 C28 0.020 -W4P plan-2 C29 0.020 -W4P plan-2 H1 0.020 -W4P plan-2 H17 0.020 -W4P plan-2 H20 0.020 -W4P plan-2 H7 0.020 +W4P plan-2 C04 0.020 +W4P plan-2 C08 0.020 +W4P plan-2 C09 0.020 +W4P plan-2 C12 0.020 +W4P plan-2 C13 0.020 +W4P plan-2 N05 0.020 +W4P plan-2 N06 0.020 +W4P plan-2 N07 0.020 +W4P plan-3 C15 0.020 +W4P plan-3 C16 0.020 +W4P plan-3 C17 0.020 +W4P plan-3 C18 0.020 +W4P plan-3 C19 0.020 W4P plan-3 C20 0.020 -W4P plan-3 C22 0.020 -W4P plan-3 C23 0.020 -W4P plan-3 C25 0.020 -W4P plan-3 C26 0.020 -W4P plan-3 H18 0.020 -W4P plan-3 H4 0.020 -W4P plan-3 N21 0.020 -W4P plan-3 N24 0.020 -W4P plan-4 C03 0.020 -W4P plan-4 C32 0.020 -W4P plan-4 N30 0.020 -W4P plan-4 O31 0.020 +W4P plan-3 C28 0.020 +W4P plan-3 C29 0.020 +W4P plan-3 H1 0.020 +W4P plan-3 H17 0.020 +W4P plan-3 H20 0.020 +W4P plan-3 H7 0.020 +W4P plan-4 C20 0.020 +W4P plan-4 C22 0.020 +W4P plan-4 C23 0.020 +W4P plan-4 C25 0.020 +W4P plan-4 C26 0.020 +W4P plan-4 H18 0.020 +W4P plan-4 H4 0.020 +W4P plan-4 N21 0.020 +W4P plan-4 N24 0.020 +W4P plan-5 C03 0.020 W4P plan-5 C32 0.020 -W4P plan-5 H22 0.020 W4P plan-5 N30 0.020 -W4P plan-5 O33 0.020 +W4P plan-5 O31 0.020 +W4P plan-6 C32 0.020 +W4P plan-6 H22 0.020 +W4P plan-6 N30 0.020 +W4P plan-6 O33 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +W4P ring-1 C10 YES +W4P ring-1 C13 YES +W4P ring-1 C08 YES +W4P ring-1 C09 YES +W4P ring-1 C11 YES +W4P ring-1 C12 YES +W4P ring-2 C13 YES +W4P ring-2 N05 YES +W4P ring-2 N06 YES +W4P ring-2 N07 YES +W4P ring-2 C08 YES +W4P ring-3 C17 YES +W4P ring-3 C28 YES +W4P ring-3 C16 YES +W4P ring-3 C18 YES +W4P ring-3 C19 YES +W4P ring-3 C29 YES +W4P ring-4 C22 YES +W4P ring-4 N21 YES +W4P ring-4 C23 YES +W4P ring-4 N24 YES +W4P ring-4 C25 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -357,20 +449,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -W4P SMILES ACDLabs 12.01 c2(cc1c(n(CC(SC)N(O)C=O)nn1)cc2)C#Cc4ccc(Cn3ccnc3CO)cc4 -W4P InChI InChI 1.03 InChI=1S/C23H22N6O3S/c1-33-23(29(32)16-31)14-28-21-9-8-18(12-20(21)25-26-28)5-2-17-3-6-19(7-4-17)13-27-11-10-24-22(27)15-30/h3-4,6-12,16,23,30,32H,13-15H2,1H3/t23-/m0/s1 -W4P InChIKey InChI 1.03 PDKPBTURFVUWEE-QHCPKHFHSA-N -W4P SMILES_CANONICAL CACTVS 3.385 CS[C@@H](Cn1nnc2cc(ccc12)C#Cc3ccc(Cn4ccnc4CO)cc3)N(O)C=O -W4P SMILES CACTVS 3.385 CS[CH](Cn1nnc2cc(ccc12)C#Cc3ccc(Cn4ccnc4CO)cc3)N(O)C=O -W4P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CS[C@@H](Cn1c2ccc(cc2nn1)C#Cc3ccc(cc3)Cn4ccnc4CO)N(C=O)O -W4P SMILES "OpenEye OEToolkits" 2.0.7 CSC(Cn1c2ccc(cc2nn1)C#Cc3ccc(cc3)Cn4ccnc4CO)N(C=O)O +W4P SMILES ACDLabs 12.01 "c2(cc1c(n(CC(SC)N(O)C=O)nn1)cc2)C#Cc4ccc(Cn3ccnc3CO)cc4" +W4P InChI InChI 1.03 "InChI=1S/C23H22N6O3S/c1-33-23(29(32)16-31)14-28-21-9-8-18(12-20(21)25-26-28)5-2-17-3-6-19(7-4-17)13-27-11-10-24-22(27)15-30/h3-4,6-12,16,23,30,32H,13-15H2,1H3/t23-/m0/s1" +W4P InChIKey InChI 1.03 PDKPBTURFVUWEE-QHCPKHFHSA-N +W4P SMILES_CANONICAL CACTVS 3.385 "CS[C@@H](Cn1nnc2cc(ccc12)C#Cc3ccc(Cn4ccnc4CO)cc3)N(O)C=O" +W4P SMILES CACTVS 3.385 "CS[CH](Cn1nnc2cc(ccc12)C#Cc3ccc(Cn4ccnc4CO)cc3)N(O)C=O" +W4P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS[C@@H](Cn1c2ccc(cc2nn1)C#Cc3ccc(cc3)Cn4ccnc4CO)N(C=O)O" +W4P SMILES "OpenEye OEToolkits" 2.0.7 "CSC(Cn1c2ccc(cc2nn1)C#Cc3ccc(cc3)Cn4ccnc4CO)N(C=O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -W4P acedrg 243 "dictionary generator" -W4P acedrg_database 11 "data source" -W4P rdkit 2017.03.2 "Chemoinformatics tool" -W4P refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +W4P acedrg 326 "dictionary generator" +W4P acedrg_database 12 "data source" +W4P rdkit 2023.03.3 "Chemoinformatics tool" +W4P servalcat 0.4.120 'optimization tool' diff --git a/w/W8P.cif b/w/W8P.cif index 2820114fc..f1dc0c662 100644 --- a/w/W8P.cif +++ b/w/W8P.cif @@ -7,142 +7,203 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -W8P W8P N-hydroxy-N-[(1R)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide NON-POLYMER 55 33 . +W8P W8P "N-hydroxy-N-[(1R)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide" NON-POLYMER 55 33 . data_comp_W8P loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -W8P C10 C CR6 0 -10.202 58.012 -0.825 -W8P C13 C CR56 0 -7.478 58.424 -0.617 -W8P C15 C CSP 0 -12.793 57.578 -1.009 -W8P C17 C CR16 0 -15.066 58.296 -1.630 -W8P C20 C CH2 0 -18.412 56.490 -1.600 -W8P C22 C CR15 0 -18.367 55.651 -3.970 -W8P C26 C CH2 0 -19.861 53.754 -1.244 -W8P C28 C CR16 0 -16.067 55.804 -0.979 -W8P C01 C CH3 0 -1.470 57.763 -2.554 -W8P S02 S S2 0 -2.447 57.489 -1.077 -W8P C03 C CH1 0 -4.019 58.278 -1.520 -W8P C04 C CH2 0 -4.943 58.356 -0.309 -W8P N05 N NR5 0 -6.226 58.967 -0.612 -W8P N06 N NRD5 0 -6.286 60.281 -0.957 -W8P N07 N NRD5 0 -7.529 60.600 -1.182 -W8P C08 C CR56 0 -8.306 59.481 -0.984 -W8P C09 C CR16 0 -9.690 59.284 -1.093 -W8P C11 C CR16 0 -9.344 56.963 -0.456 -W8P C12 C CR16 0 -7.979 57.150 -0.347 -W8P C14 C CSP 0 -11.615 57.770 -0.925 -W8P C16 C CR6 0 -14.197 57.311 -1.159 -W8P C18 C CR16 0 -16.420 58.032 -1.772 -W8P C19 C CR6 0 -16.937 56.782 -1.448 -W8P N21 N NR5 0 -18.696 55.512 -2.652 -W8P C23 C CR15 0 -18.803 54.539 -4.596 -W8P N24 N NRD5 0 -19.409 53.690 -3.694 -W8P C25 C CR5 0 -19.331 54.304 -2.523 -W8P O27 O OH1 0 -18.818 53.468 -0.328 -W8P C29 C CR16 0 -14.725 56.059 -0.836 -W8P N30 N N 0 -4.637 57.533 -2.620 -W8P O31 O OH1 0 -4.931 56.225 -2.331 -W8P C32 C C1 0 -4.912 58.045 -3.818 -W8P O33 O O 0 -5.438 57.415 -4.737 -W8P H1 H H 0 -14.732 59.147 -1.854 -W8P H2 H H 0 -18.885 57.323 -1.813 -W8P H3 H H 0 -18.759 56.157 -0.746 -W8P H4 H H 0 -17.921 56.384 -4.352 -W8P H5 H H 0 -20.359 52.941 -1.422 -W8P H6 H H 0 -20.468 54.396 -0.842 -W8P H7 H H 0 -16.403 54.952 -0.755 -W8P H8 H H 0 -0.599 57.364 -2.442 -W8P H9 H H 0 -1.373 58.711 -2.704 -W8P H10 H H 0 -1.913 57.361 -3.312 -W8P H11 H H 0 -3.826 59.197 -1.827 -W8P H12 H H 0 -4.501 58.875 0.392 -W8P H13 H H 0 -5.092 57.453 0.036 -W8P H14 H H 0 -10.264 59.990 -1.340 -W8P H15 H H 0 -9.705 56.113 -0.279 -W8P H16 H H 0 -7.414 56.441 -0.100 -W8P H17 H H 0 -16.994 58.708 -2.092 -W8P H18 H H 0 -18.711 54.362 -5.516 -W8P H19 H H 0 -19.161 53.106 0.379 -W8P H20 H H 0 -14.156 55.382 -0.516 -W8P H21 H H 0 -4.357 55.735 -2.765 -W8P H22 H H 0 -4.686 58.969 -3.975 +W8P C10 C1 C CR6 0 -10.034 58.196 -0.604 +W8P C13 C2 C CR56 0 -7.328 58.702 -0.454 +W8P C15 C3 C CSP 0 -12.583 57.619 -0.803 +W8P C17 C4 C CR16 0 -14.873 58.203 -1.476 +W8P C20 C5 C CH2 0 -18.101 56.205 -1.557 +W8P C22 C6 C CR15 0 -17.875 55.860 -4.034 +W8P C26 C7 C CH2 0 -20.004 53.711 -1.973 +W8P C28 C8 C CR16 0 -15.740 55.658 -0.876 +W8P C01 C9 C CH3 0 -1.726 57.712 -2.927 +W8P S02 S1 S S2 0 -2.375 57.812 -1.265 +W8P C03 C10 C CH1 0 -4.105 58.315 -1.560 +W8P C04 C11 C CH2 0 -4.784 58.705 -0.248 +W8P N05 N1 N NH0 0 -6.099 59.295 -0.444 +W8P N06 N2 N N20 0 -6.221 60.624 -0.670 +W8P N07 N3 N N20 0 -7.482 60.915 -0.823 +W8P C08 C12 C CR56 0 -8.210 59.754 -0.699 +W8P C09 C13 C CR16 0 -9.581 59.501 -0.776 +W8P C11 C14 C CR16 0 -9.121 57.157 -0.362 +W8P C12 C15 C CR16 0 -7.769 57.391 -0.283 +W8P C14 C16 C CSP 0 -11.426 57.896 -0.687 +W8P C16 C17 C CR6 0 -13.963 57.270 -0.987 +W8P C18 C18 C CR16 0 -16.199 57.859 -1.657 +W8P C19 C19 C CR6 0 -16.648 56.584 -1.358 +W8P N21 N4 N NH0 0 -18.394 55.508 -2.811 +W8P C23 C20 C CR15 0 -18.387 54.988 -4.925 +W8P N24 N5 N N20 0 -19.228 54.094 -4.296 +W8P C25 C21 C CR5 0 -19.220 54.428 -3.022 +W8P O27 O1 O OH1 0 -19.160 52.994 -1.088 +W8P C29 C22 C CR16 0 -14.421 55.989 -0.693 +W8P N30 N6 N NH0 0 -4.877 57.292 -2.284 +W8P O31 O2 O OH1 0 -4.706 55.976 -1.813 +W8P C32 C23 C C1 0 -5.688 57.511 -3.332 +W8P O33 O3 O O 0 -6.308 56.642 -3.929 +W8P H1 H1 H H 0 -14.584 59.076 -1.684 +W8P H2 H2 H H 0 -18.381 55.643 -0.805 +W8P H3 H3 H H 0 -18.653 57.018 -1.524 +W8P H4 H4 H H 0 -17.274 56.568 -4.203 +W8P H5 H5 H H 0 -20.634 53.089 -2.402 +W8P H6 H6 H H 0 -20.546 54.356 -1.466 +W8P H7 H7 H H 0 -16.033 54.785 -0.668 +W8P H8 H8 H H 0 -0.798 57.412 -2.910 +W8P H9 H9 H H 0 -1.762 58.587 -3.356 +W8P H10 H10 H H 0 -2.249 57.083 -3.457 +W8P H11 H11 H H 0 -4.042 59.122 -2.128 +W8P H12 H12 H H 0 -4.215 59.344 0.223 +W8P H13 H13 H H 0 -4.870 57.909 0.312 +W8P H14 H14 H H 0 -10.186 60.204 -0.944 +W8P H15 H15 H H 0 -9.441 56.276 -0.249 +W8P H16 H16 H H 0 -7.169 56.688 -0.115 +W8P H17 H17 H H 0 -16.806 58.502 -1.987 +W8P H18 H18 H H 0 -18.200 54.985 -5.860 +W8P H19 H19 H H 0 -19.644 52.598 -0.506 +W8P H20 H20 H H 0 -13.820 55.342 -0.362 +W8P H21 H21 H H 0 -5.465 55.732 -1.392 +W8P H22 H22 H H 0 -5.787 58.406 -3.630 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +W8P C10 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC){1|C<3>,1|H<1>,1|N<2>} +W8P C13 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|C<3>,2|H<1>} +W8P C15 C(C[6a]C[6a]2)(CC[6a]) +W8P C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +W8P C20 C(C[6a]C[6a]2)(N[5a]C[5a]2)(H)2 +W8P C22 C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>} +W8P C26 C(C[5a]N[5a]2)(OH)(H)2 +W8P C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +W8P C01 C(SC)(H)3 +W8P S02 S(CCHN)(CH3) +W8P C03 C(CN[5a]HH)(NCO)(SC)(H) +W8P C04 C(N[5a]C[5a,6a]N[5a])(CHNS)(H)2 +W8P N05 N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH){1|H<1>,2|C<3>} +W8P N06 N[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]){2|C<3>} +W8P N07 N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>} +W8P C08 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]){1|C<2>,1|C<3>,1|C<4>,1|H<1>} +W8P C09 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +W8P C11 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<3>} +W8P C12 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>,2|N<2>} +W8P C14 C(C[6a]C[6a]2)(CC[6a]) +W8P C16 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +W8P C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +W8P C19 C[6a](C[6a]C[6a]H)2(CN[5a]HH){1|C<3>,2|H<1>} +W8P N21 N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]HH){1|H<1>} +W8P C23 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|C<4>} +W8P N24 N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<4>,1|H<1>} +W8P C25 C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHHO){2|H<1>} +W8P O27 O(CC[5a]HH)(H) +W8P C29 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +W8P N30 N(CCHS)(CHO)(OH) +W8P O31 O(NCC)(H) +W8P C32 C(NCO)(H)(O) +W8P O33 O(CHN) +W8P H1 H(C[6a]C[6a]2) +W8P H2 H(CC[6a]N[5a]H) +W8P H3 H(CC[6a]N[5a]H) +W8P H4 H(C[5a]C[5a]N[5a]) +W8P H5 H(CC[5a]HO) +W8P H6 H(CC[5a]HO) +W8P H7 H(C[6a]C[6a]2) +W8P H8 H(CHHS) +W8P H9 H(CHHS) +W8P H10 H(CHHS) +W8P H11 H(CCNS) +W8P H12 H(CN[5a]CH) +W8P H13 H(CN[5a]CH) +W8P H14 H(C[6a]C[5a,6a]C[6a]) +W8P H15 H(C[6a]C[6a]2) +W8P H16 H(C[6a]C[5a,6a]C[6a]) +W8P H17 H(C[6a]C[6a]2) +W8P H18 H(C[5a]C[5a]N[5a]) +W8P H19 H(OC) +W8P H20 H(C[6a]C[6a]2) +W8P H21 H(ON) +W8P H22 H(CNO) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -W8P C32 O33 DOUBLE n 1.232 0.0100 1.232 0.0100 +W8P C32 O33 DOUBLE n 1.221 0.0200 1.221 0.0200 W8P C22 C23 DOUBLE y 1.349 0.0100 1.349 0.0100 -W8P C23 N24 SINGLE y 1.379 0.0100 1.379 0.0100 -W8P C22 N21 SINGLE y 1.366 0.0100 1.366 0.0100 -W8P N30 C32 SINGLE n 1.324 0.0200 1.324 0.0200 -W8P N24 C25 DOUBLE y 1.324 0.0100 1.324 0.0100 -W8P N21 C25 SINGLE y 1.368 0.0100 1.368 0.0100 -W8P C20 N21 SINGLE n 1.462 0.0100 1.462 0.0100 -W8P C01 S02 SINGLE n 1.792 0.0100 1.792 0.0100 -W8P C26 C25 SINGLE n 1.489 0.0100 1.489 0.0100 -W8P N30 O31 SINGLE n 1.366 0.0200 1.366 0.0200 -W8P C03 N30 SINGLE n 1.459 0.0153 1.459 0.0153 -W8P C28 C29 DOUBLE y 1.369 0.0100 1.369 0.0100 -W8P C28 C19 SINGLE y 1.387 0.0100 1.387 0.0100 -W8P C20 C19 SINGLE n 1.510 0.0100 1.510 0.0100 -W8P C16 C29 SINGLE y 1.393 0.0105 1.393 0.0105 -W8P S02 C03 SINGLE n 1.813 0.0168 1.813 0.0168 -W8P C03 C04 SINGLE n 1.525 0.0100 1.525 0.0100 -W8P C18 C19 DOUBLE y 1.387 0.0100 1.387 0.0100 -W8P C26 O27 SINGLE n 1.417 0.0100 1.417 0.0100 -W8P C15 C16 SINGLE n 1.437 0.0100 1.437 0.0100 -W8P C17 C16 DOUBLE y 1.393 0.0105 1.393 0.0105 +W8P C23 N24 SINGLE y 1.380 0.0100 1.380 0.0100 +W8P C22 N21 SINGLE y 1.373 0.0100 1.373 0.0100 +W8P N30 C32 SINGLE n 1.325 0.0200 1.325 0.0200 +W8P N24 C25 DOUBLE y 1.313 0.0185 1.313 0.0185 +W8P N21 C25 SINGLE y 1.367 0.0136 1.367 0.0136 +W8P C20 N21 SINGLE n 1.460 0.0100 1.460 0.0100 +W8P C01 S02 SINGLE n 1.786 0.0200 1.786 0.0200 +W8P C26 C25 SINGLE n 1.491 0.0100 1.491 0.0100 +W8P N30 O31 SINGLE n 1.406 0.0113 1.406 0.0113 +W8P C03 N30 SINGLE n 1.455 0.0190 1.455 0.0190 +W8P C28 C29 DOUBLE y 1.372 0.0100 1.372 0.0100 +W8P C28 C19 SINGLE y 1.382 0.0125 1.382 0.0125 +W8P C20 C19 SINGLE n 1.512 0.0100 1.512 0.0100 +W8P C16 C29 SINGLE y 1.393 0.0121 1.393 0.0121 +W8P S02 C03 SINGLE n 1.825 0.0100 1.825 0.0100 +W8P C03 C04 SINGLE n 1.527 0.0117 1.527 0.0117 +W8P C18 C19 DOUBLE y 1.382 0.0125 1.382 0.0125 +W8P C26 O27 SINGLE n 1.418 0.0100 1.418 0.0100 +W8P C15 C16 SINGLE n 1.436 0.0111 1.436 0.0111 +W8P C17 C16 DOUBLE y 1.393 0.0121 1.393 0.0121 W8P N07 C08 SINGLE y 1.377 0.0100 1.377 0.0100 W8P N06 N07 DOUBLE y 1.302 0.0100 1.302 0.0100 -W8P C15 C14 TRIPLE n 1.196 0.0181 1.196 0.0181 -W8P C17 C18 SINGLE y 1.383 0.0100 1.383 0.0100 -W8P C08 C09 SINGLE y 1.397 0.0114 1.397 0.0114 -W8P C10 C09 DOUBLE y 1.392 0.0107 1.392 0.0107 -W8P C10 C14 SINGLE n 1.437 0.0100 1.437 0.0100 -W8P C13 C08 DOUBLE y 1.389 0.0100 1.389 0.0100 -W8P N05 N06 SINGLE y 1.360 0.0100 1.360 0.0100 -W8P C10 C11 SINGLE y 1.399 0.0124 1.399 0.0124 -W8P C13 N05 SINGLE y 1.364 0.0100 1.364 0.0100 +W8P C15 C14 TRIPLE n 1.196 0.0158 1.196 0.0158 +W8P C17 C18 SINGLE y 1.382 0.0100 1.382 0.0100 +W8P C08 C09 SINGLE y 1.397 0.0119 1.397 0.0119 +W8P C10 C09 DOUBLE y 1.392 0.0100 1.392 0.0100 +W8P C10 C14 SINGLE n 1.428 0.0107 1.428 0.0107 +W8P C13 C08 DOUBLE y 1.395 0.0100 1.395 0.0100 +W8P N05 N06 SINGLE y 1.353 0.0100 1.353 0.0100 +W8P C10 C11 SINGLE y 1.405 0.0100 1.405 0.0100 +W8P C13 N05 SINGLE y 1.365 0.0100 1.365 0.0100 W8P C13 C12 SINGLE y 1.393 0.0100 1.393 0.0100 -W8P C04 N05 SINGLE n 1.453 0.0100 1.453 0.0100 -W8P C11 C12 DOUBLE y 1.378 0.0106 1.378 0.0106 -W8P C17 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -W8P C20 H2 SINGLE n 1.089 0.0100 0.982 0.0178 -W8P C20 H3 SINGLE n 1.089 0.0100 0.982 0.0178 -W8P C22 H4 SINGLE n 1.082 0.0130 0.939 0.0102 -W8P C26 H5 SINGLE n 1.089 0.0100 0.970 0.0100 -W8P C26 H6 SINGLE n 1.089 0.0100 0.970 0.0100 -W8P C28 H7 SINGLE n 1.082 0.0130 0.943 0.0173 -W8P C01 H8 SINGLE n 1.089 0.0100 0.965 0.0170 -W8P C01 H9 SINGLE n 1.089 0.0100 0.965 0.0170 -W8P C01 H10 SINGLE n 1.089 0.0100 0.965 0.0170 -W8P C03 H11 SINGLE n 1.089 0.0100 0.987 0.0180 -W8P C04 H12 SINGLE n 1.089 0.0100 0.978 0.0180 -W8P C04 H13 SINGLE n 1.089 0.0100 0.978 0.0180 -W8P C09 H14 SINGLE n 1.082 0.0130 0.943 0.0169 -W8P C11 H15 SINGLE n 1.082 0.0130 0.941 0.0161 -W8P C12 H16 SINGLE n 1.082 0.0130 0.940 0.0168 -W8P C18 H17 SINGLE n 1.082 0.0130 0.943 0.0173 -W8P C23 H18 SINGLE n 1.082 0.0130 0.941 0.0103 -W8P O27 H19 SINGLE n 0.970 0.0120 0.866 0.0200 -W8P C29 H20 SINGLE n 1.082 0.0130 0.941 0.0168 -W8P O31 H21 SINGLE n 0.970 0.0120 0.871 0.0200 -W8P C32 H22 SINGLE n 1.082 0.0130 0.964 0.0200 +W8P C04 N05 SINGLE n 1.454 0.0100 1.454 0.0100 +W8P C11 C12 DOUBLE y 1.375 0.0100 1.375 0.0100 +W8P C17 H1 SINGLE n 1.085 0.0150 0.943 0.0163 +W8P C20 H2 SINGLE n 1.092 0.0100 0.982 0.0192 +W8P C20 H3 SINGLE n 1.092 0.0100 0.982 0.0192 +W8P C22 H4 SINGLE n 1.085 0.0150 0.944 0.0160 +W8P C26 H5 SINGLE n 1.092 0.0100 0.983 0.0200 +W8P C26 H6 SINGLE n 1.092 0.0100 0.983 0.0200 +W8P C28 H7 SINGLE n 1.085 0.0150 0.944 0.0143 +W8P C01 H8 SINGLE n 1.092 0.0100 0.975 0.0110 +W8P C01 H9 SINGLE n 1.092 0.0100 0.975 0.0110 +W8P C01 H10 SINGLE n 1.092 0.0100 0.975 0.0110 +W8P C03 H11 SINGLE n 1.092 0.0100 0.988 0.0199 +W8P C04 H12 SINGLE n 1.092 0.0100 0.977 0.0200 +W8P C04 H13 SINGLE n 1.092 0.0100 0.977 0.0200 +W8P C09 H14 SINGLE n 1.085 0.0150 0.942 0.0197 +W8P C11 H15 SINGLE n 1.085 0.0150 0.944 0.0168 +W8P C12 H16 SINGLE n 1.085 0.0150 0.941 0.0169 +W8P C18 H17 SINGLE n 1.085 0.0150 0.944 0.0143 +W8P C23 H18 SINGLE n 1.085 0.0150 0.953 0.0200 +W8P O27 H19 SINGLE n 0.972 0.0180 0.854 0.0200 +W8P C29 H20 SINGLE n 1.085 0.0150 0.943 0.0163 +W8P O31 H21 SINGLE n 0.972 0.0180 0.902 0.0200 +W8P C32 H22 SINGLE n 1.085 0.0150 0.946 0.0200 loop_ _chem_comp_angle.comp_id @@ -151,101 +212,101 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -W8P C09 C10 C14 120.071 1.50 -W8P C09 C10 C11 120.381 1.50 -W8P C14 C10 C11 119.548 1.50 -W8P C08 C13 N05 104.170 1.50 -W8P C08 C13 C12 122.249 1.50 -W8P N05 C13 C12 133.581 1.50 -W8P C16 C15 C14 177.489 1.61 -W8P C16 C17 C18 120.675 1.50 -W8P C16 C17 H1 119.714 1.50 -W8P C18 C17 H1 119.611 1.50 -W8P N21 C20 C19 112.991 1.50 -W8P N21 C20 H2 108.720 1.50 -W8P N21 C20 H3 108.720 1.50 -W8P C19 C20 H2 109.049 1.50 -W8P C19 C20 H3 109.049 1.50 -W8P H2 C20 H3 107.959 1.50 -W8P C23 C22 N21 106.781 1.50 -W8P C23 C22 H4 127.414 1.85 -W8P N21 C22 H4 125.805 1.86 -W8P C25 C26 O27 111.688 1.50 -W8P C25 C26 H5 109.684 1.50 -W8P C25 C26 H6 109.684 1.50 -W8P O27 C26 H5 109.239 1.50 -W8P O27 C26 H6 109.239 1.50 -W8P H5 C26 H6 108.172 1.50 -W8P C29 C28 C19 120.810 1.50 -W8P C29 C28 H7 119.576 1.50 -W8P C19 C28 H7 119.614 1.50 -W8P S02 C01 H8 109.465 1.50 -W8P S02 C01 H9 109.465 1.50 -W8P S02 C01 H10 109.465 1.50 -W8P H8 C01 H9 109.509 1.50 -W8P H8 C01 H10 109.509 1.50 -W8P H9 C01 H10 109.509 1.50 -W8P C01 S02 C03 101.840 1.86 -W8P N30 C03 S02 109.471 3.00 -W8P N30 C03 C04 111.308 2.28 -W8P N30 C03 H11 109.172 1.50 -W8P S02 C03 C04 112.239 3.00 -W8P S02 C03 H11 109.066 1.50 -W8P C04 C03 H11 109.435 1.50 -W8P C03 C04 N05 112.960 1.50 -W8P C03 C04 H12 108.927 1.50 -W8P C03 C04 H13 108.927 1.50 -W8P N05 C04 H12 109.095 1.50 -W8P N05 C04 H13 109.095 1.50 -W8P H12 C04 H13 107.991 1.50 -W8P N06 N05 C13 110.101 1.50 -W8P N06 N05 C04 119.860 1.50 -W8P C13 N05 C04 130.039 1.50 -W8P N07 N06 N05 108.841 1.50 -W8P C08 N07 N06 108.269 1.50 -W8P N07 C08 C09 131.330 1.50 -W8P N07 C08 C13 108.619 1.50 -W8P C09 C08 C13 120.050 1.50 -W8P C08 C09 C10 118.008 1.50 -W8P C08 C09 H14 121.218 1.50 -W8P C10 C09 H14 120.774 1.50 -W8P C10 C11 C12 121.644 1.50 -W8P C10 C11 H15 119.297 1.50 -W8P C12 C11 H15 119.059 1.50 -W8P C13 C12 C11 117.668 1.50 -W8P C13 C12 H16 121.519 1.50 -W8P C11 C12 H16 120.813 1.50 +W8P C09 C10 C14 120.283 1.50 +W8P C09 C10 C11 120.333 1.50 +W8P C14 C10 C11 119.384 1.50 +W8P C08 C13 N05 104.152 1.50 +W8P C08 C13 C12 121.942 1.50 +W8P N05 C13 C12 133.906 1.50 +W8P C16 C15 C14 180.000 3.00 +W8P C16 C17 C18 120.626 1.50 +W8P C16 C17 H1 119.732 1.50 +W8P C18 C17 H1 119.643 1.50 +W8P N21 C20 C19 114.395 1.83 +W8P N21 C20 H2 108.460 1.50 +W8P N21 C20 H3 108.460 1.50 +W8P C19 C20 H2 109.083 1.50 +W8P C19 C20 H3 109.083 1.50 +W8P H2 C20 H3 107.993 2.47 +W8P C23 C22 N21 106.255 1.50 +W8P C23 C22 H4 127.526 3.00 +W8P N21 C22 H4 126.220 1.83 +W8P C25 C26 O27 111.612 1.50 +W8P C25 C26 H5 109.651 1.50 +W8P C25 C26 H6 109.651 1.50 +W8P O27 C26 H5 109.702 1.95 +W8P O27 C26 H6 109.702 1.95 +W8P H5 C26 H6 107.191 3.00 +W8P C29 C28 C19 120.781 1.50 +W8P C29 C28 H7 119.591 1.50 +W8P C19 C28 H7 119.625 1.50 +W8P S02 C01 H8 110.570 1.50 +W8P S02 C01 H9 110.570 1.50 +W8P S02 C01 H10 110.570 1.50 +W8P H8 C01 H9 109.569 2.44 +W8P H8 C01 H10 109.569 2.44 +W8P H9 C01 H10 109.569 2.44 +W8P C01 S02 C03 101.799 3.00 +W8P N30 C03 S02 113.051 2.56 +W8P N30 C03 C04 111.258 3.00 +W8P N30 C03 H11 109.162 1.50 +W8P S02 C03 C04 112.610 3.00 +W8P S02 C03 H11 107.558 2.40 +W8P C04 C03 H11 109.190 1.50 +W8P C03 C04 N05 112.954 1.50 +W8P C03 C04 H12 108.885 1.50 +W8P C03 C04 H13 108.885 1.50 +W8P N05 C04 H12 109.117 1.50 +W8P N05 C04 H13 109.117 1.50 +W8P H12 C04 H13 107.982 1.50 +W8P N06 N05 C13 110.100 1.50 +W8P N06 N05 C04 119.979 1.50 +W8P C13 N05 C04 129.922 1.50 +W8P N07 N06 N05 108.853 1.50 +W8P C08 N07 N06 108.278 1.50 +W8P N07 C08 C09 131.614 1.50 +W8P N07 C08 C13 108.617 1.50 +W8P C09 C08 C13 119.769 1.50 +W8P C08 C09 C10 119.089 1.50 +W8P C08 C09 H14 120.195 1.50 +W8P C10 C09 H14 120.716 1.50 +W8P C10 C11 C12 121.408 1.50 +W8P C10 C11 H15 119.454 1.50 +W8P C12 C11 H15 119.137 1.50 +W8P C13 C12 C11 117.459 1.50 +W8P C13 C12 H16 121.671 1.50 +W8P C11 C12 H16 120.871 1.50 W8P C15 C14 C10 180.000 3.00 -W8P C29 C16 C15 120.773 1.50 -W8P C29 C16 C17 118.454 1.50 -W8P C15 C16 C17 120.773 1.50 -W8P C19 C18 C17 120.810 1.50 -W8P C19 C18 H17 119.614 1.50 -W8P C17 C18 H17 119.576 1.50 -W8P C28 C19 C20 120.712 1.50 -W8P C28 C19 C18 118.576 1.50 -W8P C20 C19 C18 120.712 1.50 -W8P C22 N21 C25 107.400 1.50 -W8P C22 N21 C20 125.898 1.55 -W8P C25 N21 C20 126.702 1.50 -W8P C22 C23 N24 110.285 1.50 -W8P C22 C23 H18 125.217 1.50 -W8P N24 C23 H18 124.499 1.50 -W8P C23 N24 C25 104.963 1.50 -W8P N24 C25 N21 110.568 1.50 -W8P N24 C25 C26 125.150 1.50 -W8P N21 C25 C26 124.282 1.50 -W8P C26 O27 H19 108.651 2.93 -W8P C28 C29 C16 120.675 1.50 -W8P C28 C29 H20 119.611 1.50 -W8P C16 C29 H20 119.714 1.50 -W8P C32 N30 O31 121.147 2.14 -W8P C32 N30 C03 124.436 2.35 -W8P O31 N30 C03 114.417 3.00 -W8P N30 O31 H21 106.835 3.00 -W8P O33 C32 N30 123.822 1.98 -W8P O33 C32 H22 118.502 2.29 -W8P N30 C32 H22 117.675 2.15 +W8P C29 C16 C15 120.730 1.50 +W8P C29 C16 C17 118.539 1.50 +W8P C15 C16 C17 120.730 1.50 +W8P C19 C18 C17 120.781 1.50 +W8P C19 C18 H17 119.625 1.50 +W8P C17 C18 H17 119.591 1.50 +W8P C28 C19 C20 120.672 2.12 +W8P C28 C19 C18 118.655 1.50 +W8P C20 C19 C18 120.672 2.12 +W8P C22 N21 C25 107.579 1.50 +W8P C22 N21 C20 125.259 2.57 +W8P C25 N21 C20 127.162 1.50 +W8P C22 C23 N24 110.353 1.50 +W8P C22 C23 H18 125.214 2.93 +W8P N24 C23 H18 124.433 1.70 +W8P C23 N24 C25 105.182 1.50 +W8P N24 C25 N21 110.632 1.50 +W8P N24 C25 C26 124.822 1.50 +W8P N21 C25 C26 124.546 1.50 +W8P C26 O27 H19 108.835 1.50 +W8P C28 C29 C16 120.626 1.50 +W8P C28 C29 H20 119.643 1.50 +W8P C16 C29 H20 119.732 1.50 +W8P C32 N30 O31 120.056 3.00 +W8P C32 N30 C03 124.628 3.00 +W8P O31 N30 C03 115.316 3.00 +W8P N30 O31 H21 106.516 3.00 +W8P O33 C32 N30 124.507 3.00 +W8P O33 C32 H22 119.086 3.00 +W8P N30 C32 H22 116.408 3.00 loop_ _chem_comp_tor.comp_id @@ -257,39 +318,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -W8P const_sp2_sp2_2 C08 C09 C10 C14 180.000 5.0 2 -W8P const_68 C14 C10 C11 C12 180.000 10.0 2 -W8P other_tor_4 C15 C14 C10 C09 90.000 10.0 1 -W8P sp3_sp3_7 N30 C03 C04 N05 180.000 10.0 3 -W8P sp2_sp3_15 C32 N30 C03 S02 0.000 10.0 6 -W8P sp2_sp3_28 N06 N05 C04 C03 -90.000 10.0 6 -W8P const_25 C04 N05 N06 N07 180.000 10.0 2 -W8P const_23 N05 N06 N07 C08 0.000 10.0 2 -W8P const_22 C09 C08 N07 N06 180.000 10.0 2 -W8P const_sp2_sp2_7 N07 C08 C09 C10 180.000 5.0 2 -W8P const_17 C10 C11 C12 C13 0.000 10.0 2 -W8P const_71 C08 C13 N05 C04 180.000 10.0 2 -W8P const_sp2_sp2_9 N07 C08 C13 N05 0.000 5.0 2 -W8P const_13 C11 C12 C13 C08 0.000 10.0 2 -W8P const_32 C15 C16 C29 C28 180.000 10.0 2 -W8P const_43 C17 C18 C19 C20 180.000 10.0 2 -W8P const_57 C26 C25 N21 C20 0.000 10.0 2 -W8P const_50 C22 C23 N24 C25 0.000 10.0 2 -W8P const_53 C26 C25 N24 C23 180.000 10.0 2 -W8P sp2_sp2_2 O33 C32 N30 O31 0.000 5.0 2 -W8P other_tor_3 C10 C14 C15 C16 180.000 10.0 1 -W8P other_tor_1 C14 C15 C16 C29 90.000 10.0 1 -W8P const_28 C15 C16 C17 C18 180.000 10.0 2 -W8P const_62 C16 C17 C18 C19 0.000 10.0 2 -W8P sp2_sp3_22 C28 C19 C20 N21 -90.000 10.0 6 -W8P sp2_sp3_2 C22 N21 C20 C19 -90.000 10.0 6 -W8P const_59 C23 C22 N21 C20 180.000 10.0 2 -W8P const_46 N21 C22 C23 N24 0.000 10.0 2 -W8P sp2_sp3_8 N24 C25 C26 O27 -90.000 10.0 6 -W8P sp3_sp3_16 C25 C26 O27 H19 180.000 10.0 3 -W8P const_40 C20 C19 C28 C29 180.000 10.0 2 -W8P const_34 C19 C28 C29 C16 0.000 10.0 2 -W8P sp3_sp3_1 H8 C01 S02 C03 180.000 10.0 3 +W8P const_0 C08 C09 C10 C14 180.000 0.0 1 +W8P const_1 C14 C10 C11 C12 180.000 0.0 1 +W8P sp3_sp3_1 N30 C03 C04 N05 180.000 10.0 3 +W8P sp2_sp3_1 C32 N30 C03 S02 0.000 20.0 6 +W8P sp2_sp3_2 N06 N05 C04 C03 -90.000 20.0 6 +W8P const_2 C04 N05 N06 N07 180.000 0.0 1 +W8P const_3 N05 N06 N07 C08 0.000 0.0 1 +W8P const_4 C09 C08 N07 N06 180.000 0.0 1 +W8P const_5 N07 C08 C09 C10 180.000 0.0 1 +W8P const_6 C10 C11 C12 C13 0.000 0.0 1 +W8P const_7 C08 C13 N05 C04 180.000 0.0 1 +W8P const_8 N07 C08 C13 N05 0.000 0.0 1 +W8P const_9 C11 C12 C13 C08 0.000 0.0 1 +W8P const_10 C15 C16 C29 C28 180.000 0.0 1 +W8P const_11 C17 C18 C19 C20 180.000 0.0 1 +W8P const_12 C26 C25 N21 C20 0.000 0.0 1 +W8P const_13 C22 C23 N24 C25 0.000 0.0 1 +W8P const_14 C26 C25 N24 C23 180.000 0.0 1 +W8P sp2_sp2_1 O33 C32 N30 O31 0.000 5.0 2 +W8P const_15 C15 C16 C17 C18 180.000 0.0 1 +W8P const_16 C16 C17 C18 C19 0.000 0.0 1 +W8P sp2_sp3_3 C28 C19 C20 N21 -90.000 20.0 6 +W8P sp2_sp3_4 C22 N21 C20 C19 -90.000 20.0 6 +W8P const_17 C23 C22 N21 C20 180.000 0.0 1 +W8P const_18 N21 C22 C23 N24 0.000 0.0 1 +W8P sp2_sp3_5 N24 C25 C26 O27 -90.000 20.0 6 +W8P sp3_sp3_2 C25 C26 O27 H19 180.000 10.0 3 +W8P const_19 C20 C19 C28 C29 180.000 0.0 1 +W8P const_20 C19 C28 C29 C16 0.000 0.0 1 +W8P sp3_sp3_3 H8 C01 S02 C03 180.000 10.0 3 W8P sp3_sp3_4 N30 C03 S02 C01 180.000 10.0 3 loop_ @@ -307,7 +365,6 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -W8P plan-1 C04 0.020 W8P plan-1 C08 0.020 W8P plan-1 C09 0.020 W8P plan-1 C10 0.020 @@ -319,37 +376,72 @@ W8P plan-1 H14 0.020 W8P plan-1 H15 0.020 W8P plan-1 H16 0.020 W8P plan-1 N05 0.020 -W8P plan-1 N06 0.020 W8P plan-1 N07 0.020 -W8P plan-2 C15 0.020 -W8P plan-2 C16 0.020 -W8P plan-2 C17 0.020 -W8P plan-2 C18 0.020 -W8P plan-2 C19 0.020 -W8P plan-2 C20 0.020 -W8P plan-2 C28 0.020 -W8P plan-2 C29 0.020 -W8P plan-2 H1 0.020 -W8P plan-2 H17 0.020 -W8P plan-2 H20 0.020 -W8P plan-2 H7 0.020 +W8P plan-2 C04 0.020 +W8P plan-2 C08 0.020 +W8P plan-2 C09 0.020 +W8P plan-2 C12 0.020 +W8P plan-2 C13 0.020 +W8P plan-2 N05 0.020 +W8P plan-2 N06 0.020 +W8P plan-2 N07 0.020 +W8P plan-3 C15 0.020 +W8P plan-3 C16 0.020 +W8P plan-3 C17 0.020 +W8P plan-3 C18 0.020 +W8P plan-3 C19 0.020 W8P plan-3 C20 0.020 -W8P plan-3 C22 0.020 -W8P plan-3 C23 0.020 -W8P plan-3 C25 0.020 -W8P plan-3 C26 0.020 -W8P plan-3 H18 0.020 -W8P plan-3 H4 0.020 -W8P plan-3 N21 0.020 -W8P plan-3 N24 0.020 -W8P plan-4 C03 0.020 -W8P plan-4 C32 0.020 -W8P plan-4 N30 0.020 -W8P plan-4 O31 0.020 +W8P plan-3 C28 0.020 +W8P plan-3 C29 0.020 +W8P plan-3 H1 0.020 +W8P plan-3 H17 0.020 +W8P plan-3 H20 0.020 +W8P plan-3 H7 0.020 +W8P plan-4 C20 0.020 +W8P plan-4 C22 0.020 +W8P plan-4 C23 0.020 +W8P plan-4 C25 0.020 +W8P plan-4 C26 0.020 +W8P plan-4 H18 0.020 +W8P plan-4 H4 0.020 +W8P plan-4 N21 0.020 +W8P plan-4 N24 0.020 +W8P plan-5 C03 0.020 W8P plan-5 C32 0.020 -W8P plan-5 H22 0.020 W8P plan-5 N30 0.020 -W8P plan-5 O33 0.020 +W8P plan-5 O31 0.020 +W8P plan-6 C32 0.020 +W8P plan-6 H22 0.020 +W8P plan-6 N30 0.020 +W8P plan-6 O33 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +W8P ring-1 C10 YES +W8P ring-1 C13 YES +W8P ring-1 C08 YES +W8P ring-1 C09 YES +W8P ring-1 C11 YES +W8P ring-1 C12 YES +W8P ring-2 C13 YES +W8P ring-2 N05 YES +W8P ring-2 N06 YES +W8P ring-2 N07 YES +W8P ring-2 C08 YES +W8P ring-3 C17 YES +W8P ring-3 C28 YES +W8P ring-3 C16 YES +W8P ring-3 C18 YES +W8P ring-3 C19 YES +W8P ring-3 C29 YES +W8P ring-4 C22 YES +W8P ring-4 N21 YES +W8P ring-4 C23 YES +W8P ring-4 N24 YES +W8P ring-4 C25 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -357,20 +449,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -W8P SMILES ACDLabs 12.01 c2(ccc1n(CC(SC)N(O)C=O)nnc1c2)C#Cc4ccc(Cn3ccnc3CO)cc4 -W8P InChI InChI 1.03 InChI=1S/C23H22N6O3S/c1-33-23(29(32)16-31)14-28-21-9-8-18(12-20(21)25-26-28)5-2-17-3-6-19(7-4-17)13-27-11-10-24-22(27)15-30/h3-4,6-12,16,23,30,32H,13-15H2,1H3/t23-/m1/s1 -W8P InChIKey InChI 1.03 PDKPBTURFVUWEE-HSZRJFAPSA-N -W8P SMILES_CANONICAL CACTVS 3.385 CS[C@H](Cn1nnc2cc(ccc12)C#Cc3ccc(Cn4ccnc4CO)cc3)N(O)C=O -W8P SMILES CACTVS 3.385 CS[CH](Cn1nnc2cc(ccc12)C#Cc3ccc(Cn4ccnc4CO)cc3)N(O)C=O -W8P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CS[C@H](Cn1c2ccc(cc2nn1)C#Cc3ccc(cc3)Cn4ccnc4CO)N(C=O)O -W8P SMILES "OpenEye OEToolkits" 2.0.7 CSC(Cn1c2ccc(cc2nn1)C#Cc3ccc(cc3)Cn4ccnc4CO)N(C=O)O +W8P SMILES ACDLabs 12.01 "c2(ccc1n(CC(SC)N(O)C=O)nnc1c2)C#Cc4ccc(Cn3ccnc3CO)cc4" +W8P InChI InChI 1.03 "InChI=1S/C23H22N6O3S/c1-33-23(29(32)16-31)14-28-21-9-8-18(12-20(21)25-26-28)5-2-17-3-6-19(7-4-17)13-27-11-10-24-22(27)15-30/h3-4,6-12,16,23,30,32H,13-15H2,1H3/t23-/m1/s1" +W8P InChIKey InChI 1.03 PDKPBTURFVUWEE-HSZRJFAPSA-N +W8P SMILES_CANONICAL CACTVS 3.385 "CS[C@H](Cn1nnc2cc(ccc12)C#Cc3ccc(Cn4ccnc4CO)cc3)N(O)C=O" +W8P SMILES CACTVS 3.385 "CS[CH](Cn1nnc2cc(ccc12)C#Cc3ccc(Cn4ccnc4CO)cc3)N(O)C=O" +W8P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS[C@H](Cn1c2ccc(cc2nn1)C#Cc3ccc(cc3)Cn4ccnc4CO)N(C=O)O" +W8P SMILES "OpenEye OEToolkits" 2.0.7 "CSC(Cn1c2ccc(cc2nn1)C#Cc3ccc(cc3)Cn4ccnc4CO)N(C=O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -W8P acedrg 243 "dictionary generator" -W8P acedrg_database 11 "data source" -W8P rdkit 2017.03.2 "Chemoinformatics tool" -W8P refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +W8P acedrg 326 "dictionary generator" +W8P acedrg_database 12 "data source" +W8P rdkit 2023.03.3 "Chemoinformatics tool" +W8P servalcat 0.4.120 'optimization tool' diff --git a/w/WCV.cif b/w/WCV.cif index 0376ba411..45f3829b4 100644 --- a/w/WCV.cif +++ b/w/WCV.cif @@ -7,126 +7,179 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -WCV WCV cyclopropyl[7-({2-[(prop-2-yn-1-yl)amino]pyrimidin-4-yl}amino)-3,4-dihydroquinolin-1(2H)-yl]methanone NON-POLYMER 47 26 . +WCV WCV "cyclopropyl[7-({2-[(prop-2-yn-1-yl)amino]pyrimidin-4-yl}amino)-3,4-dihydroquinolin-1(2H)-yl]methanone" NON-POLYMER 47 26 . data_comp_WCV loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WCV C23 C CR16 0 -7.096 27.249 -23.127 -WCV C25 C CR16 0 -7.612 26.558 -29.105 -WCV C26 C CR66 0 -7.754 27.109 -30.385 -WCV C10 C CR66 0 -7.474 28.479 -30.591 -WCV C02 C C 0 -7.967 24.935 -31.598 -WCV C03 C CH1 0 -6.596 24.393 -31.400 -WCV C04 C CH2 0 -6.246 23.031 -31.897 -WCV C05 C CH2 0 -6.411 23.257 -30.454 -WCV C07 C CH2 0 -8.830 27.020 -32.606 -WCV C08 C CH2 0 -7.992 28.185 -33.090 -WCV C09 C CH2 0 -7.624 29.119 -31.957 -WCV C11 C CR16 0 -7.069 29.253 -29.501 -WCV C12 C CR16 0 -6.926 28.703 -28.240 -WCV C13 C CR6 0 -7.201 27.349 -28.025 -WCV C15 C CR6 0 -7.341 27.274 -25.487 -WCV C17 C CR6 0 -8.454 28.794 -24.145 -WCV C19 C CH2 0 -9.774 30.667 -25.149 -WCV C20 C CSP 0 -8.695 31.442 -25.773 -WCV C21 C CSP 0 -7.839 32.048 -26.308 -WCV C24 C CR16 0 -6.764 26.699 -24.349 -WCV N06 N NR6 0 -8.169 26.301 -31.501 -WCV N14 N NH1 0 -7.057 26.773 -26.744 -WCV N16 N NRD6 0 -8.188 28.310 -25.384 -WCV N18 N NH1 0 -9.310 29.854 -24.032 -WCV N22 N NRD6 0 -7.932 28.288 -22.999 -WCV O01 O O 0 -8.908 24.185 -31.823 -WCV H1 H H 0 -6.715 26.877 -22.347 -WCV H2 H H 0 -7.791 25.648 -28.963 -WCV H3 H H 0 -5.875 25.057 -31.422 -WCV H4 H H 0 -6.935 22.524 -32.358 -WCV H5 H H 0 -5.343 22.892 -32.233 -WCV H6 H H 0 -7.205 22.892 -30.026 -WCV H7 H H 0 -5.611 23.256 -29.900 -WCV H8 H H 0 -8.986 26.407 -33.352 -WCV H9 H H 0 -9.696 27.354 -32.298 -WCV H10 H H 0 -8.498 28.671 -33.774 -WCV H11 H H 0 -7.182 27.832 -33.511 -WCV H12 H H 0 -6.782 29.565 -32.182 -WCV H13 H H 0 -8.307 29.818 -31.896 -WCV H14 H H 0 -6.886 30.165 -29.631 -WCV H15 H H 0 -6.653 29.246 -27.526 -WCV H16 H H 0 -10.188 30.083 -25.827 -WCV H17 H H 0 -10.468 31.289 -24.825 -WCV H18 H H 0 -7.151 32.533 -26.749 -WCV H19 H H 0 -6.175 25.969 -24.419 -WCV H20 H H 0 -6.733 25.954 -26.746 -WCV H21 H H 0 -9.599 30.054 -23.231 +WCV C23 C1 C CR16 0 4.415 -1.352 0.895 +WCV C25 C2 C CR16 0 -1.055 -0.243 -0.209 +WCV C26 C3 C CR66 0 -2.268 -0.508 0.460 +WCV C10 C4 C CR66 0 -2.273 -0.610 1.859 +WCV C02 C5 C C 0 -3.897 -0.357 -1.484 +WCV C03 C6 C CH1 0 -3.675 1.080 -1.896 +WCV C04 C7 C CH2 0 -4.789 1.955 -2.362 +WCV C05 C8 C CH2 0 -4.236 2.140 -1.009 +WCV C07 C9 C CH2 0 -4.223 -1.935 0.384 +WCV C08 C10 C CH2 0 -4.580 -1.708 1.838 +WCV C09 C11 C CH2 0 -3.552 -0.896 2.601 +WCV C11 C12 C CR16 0 -1.093 -0.356 2.547 +WCV C12 C13 C CR16 0 0.088 -0.067 1.894 +WCV C13 C14 C CR6 0 0.133 -0.057 0.500 +WCV C15 C15 C CR6 0 2.660 0.003 0.075 +WCV C17 C16 C CR6 0 4.877 0.558 -0.275 +WCV C19 C17 C CH2 0 7.232 1.440 -0.637 +WCV C20 C18 C CSP 0 7.903 0.396 -1.426 +WCV C21 C19 C CSP 0 8.440 -0.439 -2.057 +WCV C24 C20 C CR16 0 3.059 -1.157 0.747 +WCV N06 N1 N NH0 0 -3.489 -0.806 -0.246 +WCV N14 N2 N NH1 0 1.327 0.282 -0.178 +WCV N16 N3 N N20 0 3.568 0.818 -0.483 +WCV N18 N4 N NH1 0 5.781 1.451 -0.814 +WCV N22 N5 N N20 0 5.347 -0.521 0.396 +WCV O01 O1 O O 0 -4.537 -1.051 -2.270 +WCV H1 H1 H H 0 4.705 -2.114 1.372 +WCV H2 H2 H H 0 -1.036 -0.220 -1.146 +WCV H3 H3 H H 0 -2.790 1.263 -2.288 +WCV H4 H4 H H 0 -5.675 1.556 -2.441 +WCV H5 H5 H H 0 -4.584 2.630 -3.035 +WCV H6 H6 H H 0 -4.833 1.872 -0.287 +WCV H7 H7 H H 0 -3.688 2.929 -0.839 +WCV H8 H8 H H 0 -5.053 -2.107 -0.109 +WCV H9 H9 H H 0 -3.669 -2.742 0.321 +WCV H10 H10 H H 0 -4.684 -2.581 2.268 +WCV H11 H11 H H 0 -5.444 -1.251 1.875 +WCV H12 H12 H H 0 -3.341 -1.371 3.432 +WCV H13 H13 H H 0 -3.962 -0.045 2.861 +WCV H14 H14 H H 0 -1.096 -0.390 3.488 +WCV H15 H15 H H 0 0.873 0.081 2.393 +WCV H16 H16 H H 0 7.588 2.316 -0.897 +WCV H17 H17 H H 0 7.436 1.308 0.312 +WCV H18 H18 H H 0 8.876 -1.115 -2.567 +WCV H19 H19 H H 0 2.427 -1.755 1.113 +WCV H20 H20 H H 0 1.202 0.735 -0.925 +WCV H21 H21 H H 0 5.470 2.119 -1.300 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WCV C23 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|N<2>,2|N<3>} +WCV C25 C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]N)(H){1|H<1>,2|C<3>,2|C<4>} +WCV C26 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(N[6]C[6]C){1|C<3>,1|C<4>,1|N<3>,5|H<1>} +WCV C10 C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]H)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>} +WCV C02 C(N[6]C[6,6a]C[6])(C[3]C[3]2H)(O) +WCV C03 C[3](C[3]C[3]HH)2(CN[6]O)(H) +WCV C04 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +WCV C05 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +WCV C07 C[6](N[6]C[6,6a]C)(C[6]C[6]HH)(H)2{2|C<3>,2|H<1>} +WCV C08 C[6](C[6]C[6,6a]HH)(C[6]N[6]HH)(H)2{3|C<3>} +WCV C09 C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(H)2{1|N<3>,2|C<3>,3|H<1>} +WCV C11 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,2|H<1>,2|N<3>} +WCV C12 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +WCV C13 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(NC[6a]H){1|C<3>,1|H<1>,1|N<3>} +WCV C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[6a]H){1|H<1>,1|N<2>,1|N<3>} +WCV C17 C[6a](N[6a]C[6a])2(NCH){1|C<3>,1|H<1>,1|N<3>} +WCV C19 C(NC[6a]H)(CC)(H)2 +WCV C20 C(CHHN)(CH) +WCV C21 C(CC)(H) +WCV C24 C[6a](C[6a]N[6a]H)(C[6a]N[6a]N)(H){1|C<3>} +WCV N06 N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[3]O){1|C<4>,2|C<3>,3|H<1>} +WCV N14 N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(H) +WCV N16 N[6a](C[6a]C[6a]N)(C[6a]N[6a]N){1|C<3>,1|H<1>} +WCV N18 N(C[6a]N[6a]2)(CCHH)(H) +WCV N22 N[6a](C[6a]C[6a]H)(C[6a]N[6a]N){1|C<3>,1|H<1>} +WCV O01 O(CC[3]N[6]) +WCV H1 H(C[6a]C[6a]N[6a]) +WCV H2 H(C[6a]C[6,6a]C[6a]) +WCV H3 H(C[3]C[3]2C) +WCV H4 H(C[3]C[3]2H) +WCV H5 H(C[3]C[3]2H) +WCV H6 H(C[3]C[3]2H) +WCV H7 H(C[3]C[3]2H) +WCV H8 H(C[6]C[6]N[6]H) +WCV H9 H(C[6]C[6]N[6]H) +WCV H10 H(C[6]C[6]2H) +WCV H11 H(C[6]C[6]2H) +WCV H12 H(C[6]C[6,6a]C[6]H) +WCV H13 H(C[6]C[6,6a]C[6]H) +WCV H14 H(C[6a]C[6,6a]C[6a]) +WCV H15 H(C[6a]C[6a]2) +WCV H16 H(CCHN) +WCV H17 H(CCHN) +WCV H18 H(CC) +WCV H19 H(C[6a]C[6a]2) +WCV H20 H(NC[6a]2) +WCV H21 H(NC[6a]C) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WCV C07 C08 SINGLE n 1.521 0.0151 1.521 0.0151 -WCV C08 C09 SINGLE n 1.512 0.0142 1.512 0.0142 -WCV C02 O01 DOUBLE n 1.223 0.0130 1.223 0.0130 -WCV C07 N06 SINGLE n 1.474 0.0100 1.474 0.0100 -WCV C10 C09 SINGLE n 1.498 0.0172 1.498 0.0172 -WCV C02 N06 SINGLE n 1.373 0.0181 1.373 0.0181 -WCV C02 C03 SINGLE n 1.482 0.0165 1.482 0.0165 -WCV C26 N06 SINGLE n 1.432 0.0100 1.432 0.0100 +WCV C07 C08 SINGLE n 1.508 0.0200 1.508 0.0200 +WCV C08 C09 SINGLE n 1.510 0.0181 1.510 0.0181 +WCV C02 O01 DOUBLE n 1.222 0.0142 1.222 0.0142 +WCV C07 N06 SINGLE n 1.477 0.0100 1.477 0.0100 +WCV C10 C09 SINGLE n 1.499 0.0154 1.499 0.0154 +WCV C02 N06 SINGLE n 1.364 0.0100 1.364 0.0100 +WCV C02 C03 SINGLE n 1.487 0.0200 1.487 0.0200 +WCV C26 N06 SINGLE n 1.429 0.0100 1.429 0.0100 WCV C03 C04 SINGLE n 1.489 0.0100 1.489 0.0100 -WCV C04 C05 SINGLE n 1.476 0.0137 1.476 0.0137 +WCV C04 C05 SINGLE n 1.484 0.0200 1.484 0.0200 WCV C03 C05 SINGLE n 1.489 0.0100 1.489 0.0100 -WCV C26 C10 SINGLE y 1.401 0.0100 1.401 0.0100 -WCV C10 C11 DOUBLE y 1.392 0.0100 1.392 0.0100 -WCV C25 C26 DOUBLE y 1.393 0.0100 1.393 0.0100 -WCV C11 C12 SINGLE y 1.381 0.0100 1.381 0.0100 -WCV C25 C13 SINGLE y 1.396 0.0132 1.396 0.0132 -WCV C12 C13 DOUBLE y 1.395 0.0130 1.395 0.0130 -WCV C13 N14 SINGLE n 1.409 0.0122 1.409 0.0122 -WCV C15 N14 SINGLE n 1.377 0.0140 1.377 0.0140 -WCV C20 C21 TRIPLE n 1.178 0.0107 1.178 0.0107 -WCV C15 N16 DOUBLE y 1.339 0.0100 1.339 0.0100 -WCV C15 C24 SINGLE y 1.397 0.0100 1.397 0.0100 -WCV C19 C20 SINGLE n 1.467 0.0100 1.467 0.0100 -WCV C17 N16 SINGLE y 1.347 0.0123 1.347 0.0123 -WCV C19 N18 SINGLE n 1.455 0.0100 1.455 0.0100 -WCV C23 C24 DOUBLE y 1.375 0.0149 1.375 0.0149 -WCV C17 N18 SINGLE n 1.350 0.0189 1.350 0.0189 -WCV C17 N22 DOUBLE y 1.349 0.0115 1.349 0.0115 -WCV C23 N22 SINGLE y 1.335 0.0100 1.335 0.0100 -WCV C23 H1 SINGLE n 1.082 0.0130 0.944 0.0200 -WCV C25 H2 SINGLE n 1.082 0.0130 0.939 0.0109 -WCV C03 H3 SINGLE n 1.089 0.0100 0.980 0.0188 -WCV C04 H4 SINGLE n 1.089 0.0100 0.973 0.0200 -WCV C04 H5 SINGLE n 1.089 0.0100 0.973 0.0200 -WCV C05 H6 SINGLE n 1.089 0.0100 0.973 0.0200 -WCV C05 H7 SINGLE n 1.089 0.0100 0.973 0.0200 -WCV C07 H8 SINGLE n 1.089 0.0100 0.978 0.0132 -WCV C07 H9 SINGLE n 1.089 0.0100 0.978 0.0132 -WCV C08 H10 SINGLE n 1.089 0.0100 0.979 0.0104 -WCV C08 H11 SINGLE n 1.089 0.0100 0.979 0.0104 -WCV C09 H12 SINGLE n 1.089 0.0100 0.979 0.0132 -WCV C09 H13 SINGLE n 1.089 0.0100 0.979 0.0132 -WCV C11 H14 SINGLE n 1.082 0.0130 0.939 0.0104 -WCV C12 H15 SINGLE n 1.082 0.0130 0.938 0.0107 -WCV C19 H16 SINGLE n 1.089 0.0100 0.986 0.0100 -WCV C19 H17 SINGLE n 1.089 0.0100 0.986 0.0100 -WCV C21 H18 SINGLE n 1.048 0.0100 0.950 0.0200 -WCV C24 H19 SINGLE n 1.082 0.0130 0.940 0.0110 -WCV N14 H20 SINGLE n 1.016 0.0100 0.880 0.0200 -WCV N18 H21 SINGLE n 1.016 0.0100 0.873 0.0200 +WCV C26 C10 SINGLE y 1.398 0.0100 1.398 0.0100 +WCV C10 C11 DOUBLE y 1.391 0.0100 1.391 0.0100 +WCV C25 C26 DOUBLE y 1.395 0.0157 1.395 0.0157 +WCV C11 C12 SINGLE y 1.383 0.0100 1.383 0.0100 +WCV C25 C13 SINGLE y 1.393 0.0140 1.393 0.0140 +WCV C12 C13 DOUBLE y 1.393 0.0123 1.393 0.0123 +WCV C13 N14 SINGLE n 1.409 0.0100 1.409 0.0100 +WCV C15 N14 SINGLE n 1.375 0.0138 1.375 0.0138 +WCV C20 C21 TRIPLE n 1.176 0.0105 1.176 0.0105 +WCV C15 N16 DOUBLE y 1.341 0.0100 1.341 0.0100 +WCV C15 C24 SINGLE y 1.398 0.0108 1.398 0.0108 +WCV C19 C20 SINGLE n 1.471 0.0100 1.471 0.0100 +WCV C17 N16 SINGLE y 1.348 0.0100 1.348 0.0100 +WCV C19 N18 SINGLE n 1.459 0.0100 1.459 0.0100 +WCV C23 C24 DOUBLE y 1.381 0.0102 1.381 0.0102 +WCV C17 N18 SINGLE n 1.360 0.0200 1.360 0.0200 +WCV C17 N22 DOUBLE y 1.346 0.0155 1.346 0.0155 +WCV C23 N22 SINGLE y 1.346 0.0100 1.346 0.0100 +WCV C23 H1 SINGLE n 1.085 0.0150 0.945 0.0100 +WCV C25 H2 SINGLE n 1.085 0.0150 0.938 0.0179 +WCV C03 H3 SINGLE n 1.092 0.0100 0.985 0.0200 +WCV C04 H4 SINGLE n 1.092 0.0100 0.975 0.0200 +WCV C04 H5 SINGLE n 1.092 0.0100 0.975 0.0200 +WCV C05 H6 SINGLE n 1.092 0.0100 0.975 0.0200 +WCV C05 H7 SINGLE n 1.092 0.0100 0.975 0.0200 +WCV C07 H8 SINGLE n 1.092 0.0100 0.981 0.0117 +WCV C07 H9 SINGLE n 1.092 0.0100 0.981 0.0117 +WCV C08 H10 SINGLE n 1.092 0.0100 0.979 0.0103 +WCV C08 H11 SINGLE n 1.092 0.0100 0.979 0.0103 +WCV C09 H12 SINGLE n 1.092 0.0100 0.980 0.0182 +WCV C09 H13 SINGLE n 1.092 0.0100 0.980 0.0182 +WCV C11 H14 SINGLE n 1.085 0.0150 0.942 0.0110 +WCV C12 H15 SINGLE n 1.085 0.0150 0.942 0.0142 +WCV C19 H16 SINGLE n 1.092 0.0100 0.980 0.0104 +WCV C19 H17 SINGLE n 1.092 0.0100 0.980 0.0104 +WCV C21 H18 SINGLE n 1.044 0.0220 0.953 0.0200 +WCV C24 H19 SINGLE n 1.085 0.0150 0.944 0.0100 +WCV N14 H20 SINGLE n 1.013 0.0120 0.879 0.0200 +WCV N18 H21 SINGLE n 1.013 0.0120 0.882 0.0200 loop_ _chem_comp_angle.comp_id @@ -135,94 +188,94 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -WCV C24 C23 N22 122.819 1.50 -WCV C24 C23 H1 118.562 1.50 -WCV N22 C23 H1 118.619 1.50 -WCV C26 C25 C13 120.010 1.50 -WCV C26 C25 H2 120.029 1.50 -WCV C13 C25 H2 119.961 1.50 -WCV N06 C26 C10 117.881 1.50 -WCV N06 C26 C25 121.940 1.50 -WCV C10 C26 C25 120.179 1.50 -WCV C09 C10 C26 118.546 1.56 -WCV C09 C10 C11 122.719 1.82 -WCV C26 C10 C11 118.735 1.50 -WCV O01 C02 N06 120.504 1.50 -WCV O01 C02 C03 120.178 1.75 -WCV N06 C02 C03 119.319 3.00 -WCV C02 C03 C04 119.325 1.81 -WCV C02 C03 C05 119.325 1.81 -WCV C02 C03 H3 116.089 1.50 -WCV C04 C03 C05 58.261 1.50 -WCV C04 C03 H3 116.470 1.50 -WCV C05 C03 H3 116.470 1.50 -WCV C03 C04 C05 60.892 1.50 -WCV C03 C04 H4 117.662 1.50 -WCV C03 C04 H5 117.662 1.50 -WCV C05 C04 H4 117.759 1.50 -WCV C05 C04 H5 117.759 1.50 -WCV H4 C04 H5 114.868 1.50 -WCV C04 C05 C03 60.892 1.50 -WCV C04 C05 H6 117.759 1.50 -WCV C04 C05 H7 117.759 1.50 -WCV C03 C05 H6 117.662 1.50 -WCV C03 C05 H7 117.662 1.50 -WCV H6 C05 H7 114.868 1.50 -WCV C08 C07 N06 112.886 1.50 -WCV C08 C07 H8 109.111 1.50 -WCV C08 C07 H9 109.111 1.50 -WCV N06 C07 H8 109.123 1.50 -WCV N06 C07 H9 109.123 1.50 -WCV H8 C07 H9 108.248 1.50 -WCV C07 C08 C09 112.105 3.00 -WCV C07 C08 H10 108.359 2.31 -WCV C07 C08 H11 108.359 2.31 -WCV C09 C08 H10 109.959 1.50 -WCV C09 C08 H11 109.959 1.50 -WCV H10 C08 H11 107.754 1.50 -WCV C08 C09 C10 111.084 2.48 -WCV C08 C09 H12 109.616 1.50 -WCV C08 C09 H13 109.616 1.50 -WCV C10 C09 H12 109.423 1.50 -WCV C10 C09 H13 109.423 1.50 -WCV H12 C09 H13 107.825 1.50 -WCV C10 C11 C12 120.962 1.50 -WCV C10 C11 H14 119.357 1.50 -WCV C12 C11 H14 119.681 1.50 -WCV C11 C12 C13 120.480 1.50 -WCV C11 C12 H15 119.613 1.50 -WCV C13 C12 H15 119.907 1.50 -WCV C25 C13 C12 119.633 2.37 -WCV C25 C13 N14 121.751 3.00 -WCV C12 C13 N14 118.616 2.70 -WCV N14 C15 N16 117.325 2.42 -WCV N14 C15 C24 120.645 2.89 -WCV N16 C15 C24 122.030 1.50 -WCV N16 C17 N18 117.839 1.50 -WCV N16 C17 N22 124.323 1.50 -WCV N18 C17 N22 117.839 1.50 -WCV C20 C19 N18 112.258 1.50 -WCV C20 C19 H16 109.127 1.50 -WCV C20 C19 H17 109.127 1.50 -WCV N18 C19 H16 109.109 1.50 -WCV N18 C19 H17 109.109 1.50 -WCV H16 C19 H17 107.890 1.50 -WCV C21 C20 C19 178.300 1.50 -WCV C20 C21 H18 179.517 1.50 -WCV C15 C24 C23 117.798 1.50 -WCV C15 C24 H19 120.812 1.50 -WCV C23 C24 H19 121.391 1.50 -WCV C07 N06 C02 121.384 3.00 -WCV C07 N06 C26 115.136 2.83 -WCV C02 N06 C26 123.479 2.53 -WCV C13 N14 C15 127.914 2.92 -WCV C13 N14 H20 116.316 2.39 -WCV C15 N14 H20 115.770 2.55 -WCV C15 N16 C17 117.506 1.50 -WCV C19 N18 C17 122.382 2.30 -WCV C19 N18 H21 118.965 1.50 -WCV C17 N18 H21 118.654 2.16 -WCV C17 N22 C23 115.525 1.50 +WCV C24 C23 N22 124.213 1.50 +WCV C24 C23 H1 117.825 1.50 +WCV N22 C23 H1 117.961 1.50 +WCV C26 C25 C13 119.629 1.50 +WCV C26 C25 H2 120.244 1.50 +WCV C13 C25 H2 120.127 1.50 +WCV N06 C26 C10 118.253 1.50 +WCV N06 C26 C25 121.782 1.78 +WCV C10 C26 C25 119.965 1.62 +WCV C09 C10 C26 118.647 3.00 +WCV C09 C10 C11 122.779 3.00 +WCV C26 C10 C11 118.574 1.50 +WCV O01 C02 N06 120.883 2.38 +WCV O01 C02 C03 120.682 2.87 +WCV N06 C02 C03 118.436 1.50 +WCV C02 C03 C04 118.520 3.00 +WCV C02 C03 C05 118.520 3.00 +WCV C02 C03 H3 116.128 1.50 +WCV C04 C03 C05 58.598 1.50 +WCV C04 C03 H3 117.009 1.50 +WCV C05 C03 H3 117.009 1.50 +WCV C03 C04 C05 60.822 1.50 +WCV C03 C04 H4 117.662 1.50 +WCV C03 C04 H5 117.662 1.50 +WCV C05 C04 H4 117.797 2.46 +WCV C05 C04 H5 117.797 2.46 +WCV H4 C04 H5 114.685 3.00 +WCV C04 C05 C03 60.822 1.50 +WCV C04 C05 H6 117.797 2.46 +WCV C04 C05 H7 117.797 2.46 +WCV C03 C05 H6 117.662 1.50 +WCV C03 C05 H7 117.662 1.50 +WCV H6 C05 H7 114.685 3.00 +WCV C08 C07 N06 111.831 3.00 +WCV C08 C07 H8 109.202 1.50 +WCV C08 C07 H9 109.202 1.50 +WCV N06 C07 H8 109.250 1.50 +WCV N06 C07 H9 109.250 1.50 +WCV H8 C07 H9 108.091 1.50 +WCV C07 C08 C09 111.699 3.00 +WCV C07 C08 H10 109.028 2.26 +WCV C07 C08 H11 109.028 2.26 +WCV C09 C08 H10 109.550 1.50 +WCV C09 C08 H11 109.550 1.50 +WCV H10 C08 H11 108.151 1.50 +WCV C08 C09 C10 111.305 3.00 +WCV C08 C09 H12 109.285 1.66 +WCV C08 C09 H13 109.285 1.66 +WCV C10 C09 H12 109.487 1.50 +WCV C10 C09 H13 109.487 1.50 +WCV H12 C09 H13 107.822 2.06 +WCV C10 C11 C12 122.462 1.50 +WCV C10 C11 H14 118.808 1.50 +WCV C12 C11 H14 118.729 1.50 +WCV C11 C12 C13 120.450 1.50 +WCV C11 C12 H15 119.626 1.50 +WCV C13 C12 H15 119.924 1.50 +WCV C25 C13 C12 118.920 3.00 +WCV C25 C13 N14 122.239 3.00 +WCV C12 C13 N14 118.842 3.00 +WCV N14 C15 N16 117.374 3.00 +WCV N14 C15 C24 120.899 3.00 +WCV N16 C15 C24 121.727 1.50 +WCV N16 C17 N18 117.862 2.10 +WCV N16 C17 N22 124.105 2.05 +WCV N18 C17 N22 118.033 1.60 +WCV C20 C19 N18 113.045 1.61 +WCV C20 C19 H16 109.197 1.50 +WCV C20 C19 H17 109.197 1.50 +WCV N18 C19 H16 108.993 1.50 +WCV N18 C19 H17 108.993 1.50 +WCV H16 C19 H17 107.708 1.50 +WCV C21 C20 C19 180.000 3.00 +WCV C20 C21 H18 180.000 3.00 +WCV C15 C24 C23 117.357 1.50 +WCV C15 C24 H19 121.012 1.50 +WCV C23 C24 H19 121.632 1.50 +WCV C07 N06 C02 119.909 3.00 +WCV C07 N06 C26 116.005 3.00 +WCV C02 N06 C26 124.086 3.00 +WCV C13 N14 C15 127.816 3.00 +WCV C13 N14 H20 116.274 3.00 +WCV C15 N14 H20 115.910 3.00 +WCV C15 N16 C17 117.252 1.50 +WCV C19 N18 C17 122.375 3.00 +WCV C19 N18 H21 117.872 3.00 +WCV C17 N18 H21 119.753 2.89 +WCV C17 N22 C23 115.346 1.50 loop_ _chem_comp_tor.comp_id @@ -234,33 +287,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -WCV const_21 N22 C23 C24 C15 0.000 10.0 2 -WCV const_39 C02 C03 C04 H4 0.000 10.0 2 -WCV const_15 H14 C11 C12 C13 180.000 10.0 2 -WCV const_20 H15 C12 C13 N14 0.000 10.0 2 -WCV sp2_sp2_12 C12 C13 N14 H20 180.000 5.0 2 -WCV const_29 C24 C15 N16 C17 0.000 10.0 2 -WCV sp3_sp3_46 C21 C20 C19 N18 180.000 10.0 3 -WCV const_32 N18 C17 N16 C15 180.000 10.0 2 -WCV const_34 N18 C17 N22 C23 180.000 10.0 2 -WCV sp2_sp2_20 N22 C17 N18 H21 180.000 5.0 2 -WCV sp2_sp2_6 C03 C02 N06 C26 0.000 5.0 2 -WCV sp2_sp3_19 C17 N18 C19 H16 0.000 10.0 6 -WCV sp2_sp3_23 H21 N18 C19 C20 -60.000 10.0 6 -WCV sp3_sp3_48 C21 C20 C19 H17 60.000 10.0 3 -WCV sp2_sp2_10 C25 C13 N14 H20 0.000 5.0 2 -WCV const_sp2_sp2_4 H2 C25 C26 N06 0.000 5.0 2 -WCV sp2_sp2_4 C25 C26 N06 C02 0.000 5.0 2 -WCV const_sp2_sp2_7 C11 C10 C26 N06 180.000 5.0 2 -WCV sp2_sp3_9 C26 C10 C09 H13 -120.000 10.0 6 -WCV const_13 C10 C11 C12 C13 0.000 10.0 2 -WCV sp2_sp3_13 O01 C02 C03 C05 0.000 10.0 6 -WCV sp2_sp3_16 N06 C02 C03 C05 180.000 10.0 6 -WCV sp3_sp3_1 C02 C03 C04 C05 60.000 10.0 3 -WCV sp3_sp3_43 H3 C03 C05 C04 -60.000 10.0 3 -WCV sp2_sp3_6 C02 N06 C07 H9 60.000 10.0 6 -WCV sp3_sp3_21 N06 C07 C08 H11 -60.000 10.0 3 -WCV sp3_sp3_30 C07 C08 C09 H13 180.000 10.0 3 +WCV const_0 N22 C23 C24 C15 0.000 0.0 1 +WCV const_1 H1 C23 N22 C17 180.000 0.0 1 +WCV const_2 C10 C11 C12 C13 0.000 0.0 1 +WCV const_3 C11 C12 C13 N14 180.000 0.0 1 +WCV sp2_sp2_1 C25 C13 N14 H20 0.000 5.0 2 +WCV const_4 N14 C15 C24 C23 180.000 0.0 1 +WCV sp2_sp2_2 N16 C15 N14 H20 180.000 5.0 2 +WCV const_5 N14 C15 N16 C17 180.000 0.0 1 +WCV const_6 N18 C17 N16 C15 180.000 0.0 1 +WCV sp2_sp2_3 N16 C17 N18 H21 0.000 5.0 2 +WCV const_7 N18 C17 N22 C23 180.000 0.0 1 +WCV sp2_sp3_1 C17 N18 C19 H17 -120.000 20.0 6 +WCV const_8 N14 C13 C25 H2 0.000 0.0 1 +WCV const_9 C13 C25 C26 N06 180.000 0.0 1 +WCV sp2_sp2_4 C10 C26 N06 C02 180.000 5.0 1 +WCV const_10 C09 C10 C26 N06 0.000 0.0 1 +WCV sp2_sp3_2 C26 C10 C09 C08 0.000 20.0 6 +WCV const_11 C09 C10 C11 C12 180.000 0.0 1 +WCV sp2_sp2_5 O01 C02 N06 C07 0.000 5.0 2 +WCV sp2_sp3_3 O01 C02 C03 C04 120.000 20.0 6 +WCV sp3_sp3_1 C02 C03 C04 C05 60.000 10.0 3 +WCV sp3_sp3_2 C02 C03 C05 H6 180.000 10.0 3 +WCV sp2_sp3_4 C02 N06 C07 C08 180.000 20.0 6 +WCV sp3_sp3_3 N06 C07 C08 C09 60.000 10.0 3 +WCV sp3_sp3_4 C07 C08 C09 C10 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -281,7 +332,7 @@ WCV plan-1 C15 0.020 WCV plan-1 C17 0.020 WCV plan-1 C23 0.020 WCV plan-1 C24 0.020 -WCV plan-1 H1 0.020 +WCV plan-1 H1 0.020 WCV plan-1 H19 0.020 WCV plan-1 N14 0.020 WCV plan-1 N16 0.020 @@ -296,7 +347,7 @@ WCV plan-2 C25 0.020 WCV plan-2 C26 0.020 WCV plan-2 H14 0.020 WCV plan-2 H15 0.020 -WCV plan-2 H2 0.020 +WCV plan-2 H2 0.020 WCV plan-2 N06 0.020 WCV plan-2 N14 0.020 WCV plan-3 C02 0.020 @@ -316,26 +367,53 @@ WCV plan-6 C19 0.020 WCV plan-6 H21 0.020 WCV plan-6 N18 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +WCV ring-1 C23 YES +WCV ring-1 C15 YES +WCV ring-1 C17 YES +WCV ring-1 C24 YES +WCV ring-1 N16 YES +WCV ring-1 N22 YES +WCV ring-2 C26 NO +WCV ring-2 C10 NO +WCV ring-2 C07 NO +WCV ring-2 C08 NO +WCV ring-2 C09 NO +WCV ring-2 N06 NO +WCV ring-3 C25 YES +WCV ring-3 C26 YES +WCV ring-3 C10 YES +WCV ring-3 C11 YES +WCV ring-3 C12 YES +WCV ring-3 C13 YES +WCV ring-4 C03 NO +WCV ring-4 C04 NO +WCV ring-4 C05 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -WCV SMILES ACDLabs 12.01 c1nc(NCC#C)nc(c1)Nc2cc3c(cc2)CCCN3C(C4CC4)=O -WCV InChI InChI 1.03 InChI=1S/C20H21N5O/c1-2-10-21-20-22-11-9-18(24-20)23-16-8-7-14-4-3-12-25(17(14)13-16)19(26)15-5-6-15/h1,7-9,11,13,15H,3-6,10,12H2,(H2,21,22,23,24) -WCV InChIKey InChI 1.03 TYUMRZZIYHHWOL-UHFFFAOYSA-N -WCV SMILES_CANONICAL CACTVS 3.385 O=C(C1CC1)N2CCCc3ccc(Nc4ccnc(NCC#C)n4)cc23 -WCV SMILES CACTVS 3.385 O=C(C1CC1)N2CCCc3ccc(Nc4ccnc(NCC#C)n4)cc23 -WCV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C#CCNc1nccc(n1)Nc2ccc3c(c2)N(CCC3)C(=O)C4CC4 -WCV SMILES "OpenEye OEToolkits" 2.0.7 C#CCNc1nccc(n1)Nc2ccc3c(c2)N(CCC3)C(=O)C4CC4 +WCV SMILES ACDLabs 12.01 "c1nc(NCC#C)nc(c1)Nc2cc3c(cc2)CCCN3C(C4CC4)=O" +WCV InChI InChI 1.03 "InChI=1S/C20H21N5O/c1-2-10-21-20-22-11-9-18(24-20)23-16-8-7-14-4-3-12-25(17(14)13-16)19(26)15-5-6-15/h1,7-9,11,13,15H,3-6,10,12H2,(H2,21,22,23,24)" +WCV InChIKey InChI 1.03 TYUMRZZIYHHWOL-UHFFFAOYSA-N +WCV SMILES_CANONICAL CACTVS 3.385 "O=C(C1CC1)N2CCCc3ccc(Nc4ccnc(NCC#C)n4)cc23" +WCV SMILES CACTVS 3.385 "O=C(C1CC1)N2CCCc3ccc(Nc4ccnc(NCC#C)n4)cc23" +WCV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C#CCNc1nccc(n1)Nc2ccc3c(c2)N(CCC3)C(=O)C4CC4" +WCV SMILES "OpenEye OEToolkits" 2.0.7 "C#CCNc1nccc(n1)Nc2ccc3c(c2)N(CCC3)C(=O)C4CC4" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -WCV acedrg 243 "dictionary generator" -WCV acedrg_database 11 "data source" -WCV rdkit 2017.03.2 "Chemoinformatics tool" -WCV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WCV acedrg 326 "dictionary generator" +WCV acedrg_database 12 "data source" +WCV rdkit 2023.03.3 "Chemoinformatics tool" +WCV servalcat 0.4.120 'optimization tool' diff --git a/w/WGV.cif b/w/WGV.cif index 46ab15b62..c0215e9f4 100644 --- a/w/WGV.cif +++ b/w/WGV.cif @@ -7,94 +7,132 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -WGV WGV 1-(3-phenylprop-2-yn-1-yl)piperidine NON-POLYMER 32 15 . +WGV WGV "1-(3-phenylprop-2-yn-1-yl)piperidine" NON-POLYMER 32 15 . data_comp_WGV loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WGV C4 C CR16 0 -8.525 -8.696 -13.476 -WGV C5 C CR16 0 -9.458 -8.830 -12.458 -WGV C6 C CR16 0 -10.796 -8.997 -12.757 -WGV C7 C CR16 0 -11.209 -9.031 -14.075 -WGV C8 C CR16 0 -10.287 -8.898 -15.101 -WGV C10 C CH2 0 -8.364 -9.092 -20.987 -WGV C13 C CH2 0 -5.636 -9.206 -20.064 -WGV N N NT 0 -6.744 -8.956 -19.130 -WGV C C CH2 0 -6.314 -8.243 -17.931 -WGV C1 C CSP 0 -7.215 -8.440 -16.791 -WGV C11 C CH2 0 -7.253 -9.415 -21.967 -WGV C12 C CH2 0 -6.081 -10.052 -21.244 -WGV C2 C CSP 0 -7.967 -8.589 -15.875 -WGV C3 C CR6 0 -8.930 -8.728 -14.813 -WGV C9 C CH2 0 -7.844 -8.270 -19.823 -WGV H2 H H 0 -7.616 -8.583 -13.264 -WGV H3 H H 0 -9.176 -8.807 -11.558 -WGV H4 H H 0 -11.427 -9.088 -12.061 -WGV H5 H H 0 -12.124 -9.145 -14.278 -WGV H6 H H 0 -10.576 -8.922 -15.996 -WGV H10 H H 0 -9.071 -8.593 -21.448 -WGV H9 H H 0 -8.753 -9.925 -20.649 -WGV H15 H H 0 -4.916 -9.664 -19.597 -WGV H16 H H 0 -5.292 -8.356 -20.388 -WGV H1 H H 0 -6.253 -7.279 -18.127 -WGV H H H 0 -5.412 -8.541 -17.672 -WGV H11 H H 0 -7.588 -10.028 -22.655 -WGV H12 H H 0 -6.957 -8.592 -22.412 -WGV H14 H H 0 -6.340 -10.942 -20.926 -WGV H13 H H 0 -5.333 -10.159 -21.867 -WGV H8 H H 0 -8.570 -8.105 -19.197 -WGV H7 H H 0 -7.528 -7.410 -20.151 +WGV C4 C1 C CR16 0 -8.528 -8.610 -13.471 +WGV C5 C2 C CR16 0 -9.423 -8.720 -12.422 +WGV C6 C3 C CR16 0 -10.766 -8.882 -12.670 +WGV C7 C4 C CR16 0 -11.225 -8.934 -13.964 +WGV C8 C5 C CR16 0 -10.342 -8.825 -15.023 +WGV C10 C6 C CH2 0 -8.321 -9.066 -21.116 +WGV C13 C7 C CH2 0 -5.574 -9.251 -20.100 +WGV N N1 N N30 0 -6.731 -9.003 -19.176 +WGV C C8 C CH2 0 -6.323 -8.330 -17.924 +WGV C1 C9 C CSP 0 -7.278 -8.450 -16.800 +WGV C11 C10 C CH2 0 -7.163 -9.353 -22.067 +WGV C12 C11 C CH2 0 -6.001 -10.027 -21.345 +WGV C2 C12 C CSP 0 -8.050 -8.546 -15.888 +WGV C3 C13 C CR6 0 -8.979 -8.661 -14.786 +WGV C9 C14 C CH2 0 -7.864 -8.303 -19.874 +WGV H2 H2 H H 0 -7.608 -8.499 -13.293 +WGV H3 H3 H H 0 -9.109 -8.684 -11.531 +WGV H4 H4 H H 0 -11.373 -8.956 -11.950 +WGV H5 H5 H H 0 -12.148 -9.045 -14.133 +WGV H6 H6 H H 0 -10.664 -8.862 -15.909 +WGV H10 H10 H H 0 -9.002 -8.539 -21.585 +WGV H9 H9 H H 0 -8.735 -9.913 -20.841 +WGV H15 H15 H H 0 -5.181 -8.399 -20.369 +WGV H16 H16 H H 0 -4.889 -9.763 -19.631 +WGV H1 H1 H H 0 -5.460 -8.693 -17.624 +WGV H H H H 0 -6.165 -7.377 -18.101 +WGV H11 H11 H H 0 -6.856 -8.515 -22.469 +WGV H12 H12 H H 0 -7.475 -9.934 -22.790 +WGV H14 H14 H H 0 -5.237 -10.098 -21.957 +WGV H13 H13 H H 0 -6.261 -10.937 -21.085 +WGV H8 H8 H H 0 -7.585 -7.404 -20.132 +WGV H7 H7 H H 0 -8.619 -8.219 -19.263 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WGV C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WGV C5 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +WGV C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +WGV C7 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +WGV C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WGV C10 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +WGV C13 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +WGV N N[6](C[6]C[6]HH)2(CCHH){1|C<4>,4|H<1>} +WGV C C(N[6]C[6]2)(CC)(H)2 +WGV C1 C(CN[6]HH)(CC[6a]) +WGV C11 C[6](C[6]C[6]HH)2(H)2{1|N<3>,4|H<1>} +WGV C12 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +WGV C2 C(C[6a]C[6a]2)(CC) +WGV C3 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +WGV C9 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +WGV H2 H(C[6a]C[6a]2) +WGV H3 H(C[6a]C[6a]2) +WGV H4 H(C[6a]C[6a]2) +WGV H5 H(C[6a]C[6a]2) +WGV H6 H(C[6a]C[6a]2) +WGV H10 H(C[6]C[6]2H) +WGV H9 H(C[6]C[6]2H) +WGV H15 H(C[6]C[6]N[6]H) +WGV H16 H(C[6]C[6]N[6]H) +WGV H1 H(CN[6]CH) +WGV H H(CN[6]CH) +WGV H11 H(C[6]C[6]2H) +WGV H12 H(C[6]C[6]2H) +WGV H14 H(C[6]C[6]2H) +WGV H13 H(C[6]C[6]2H) +WGV H8 H(C[6]C[6]N[6]H) +WGV H7 H(C[6]C[6]N[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WGV C C1 SINGLE n 1.466 0.0100 1.466 0.0100 -WGV C1 C2 TRIPLE n 1.195 0.0100 1.195 0.0100 -WGV C2 C3 SINGLE n 1.440 0.0134 1.440 0.0134 -WGV C4 C3 DOUBLE y 1.393 0.0111 1.393 0.0111 -WGV C4 C5 SINGLE y 1.383 0.0100 1.383 0.0100 -WGV C5 C6 DOUBLE y 1.376 0.0124 1.376 0.0124 -WGV C6 C7 SINGLE y 1.376 0.0135 1.376 0.0135 -WGV C7 C8 DOUBLE y 1.383 0.0100 1.383 0.0100 -WGV C8 C3 SINGLE y 1.393 0.0111 1.393 0.0111 -WGV N C SINGLE n 1.456 0.0100 1.456 0.0100 -WGV N C9 SINGLE n 1.466 0.0100 1.466 0.0100 -WGV C10 C9 SINGLE n 1.513 0.0163 1.513 0.0163 -WGV C10 C11 SINGLE n 1.515 0.0113 1.515 0.0113 -WGV C11 C12 SINGLE n 1.515 0.0113 1.515 0.0113 -WGV C13 C12 SINGLE n 1.513 0.0163 1.513 0.0163 -WGV C13 N SINGLE n 1.466 0.0100 1.466 0.0100 -WGV C4 H2 SINGLE n 1.082 0.0130 0.941 0.0168 -WGV C5 H3 SINGLE n 1.082 0.0130 0.944 0.0150 -WGV C6 H4 SINGLE n 1.082 0.0130 0.944 0.0161 -WGV C7 H5 SINGLE n 1.082 0.0130 0.944 0.0150 -WGV C8 H6 SINGLE n 1.082 0.0130 0.941 0.0168 -WGV C10 H10 SINGLE n 1.089 0.0100 0.980 0.0120 -WGV C10 H9 SINGLE n 1.089 0.0100 0.980 0.0120 -WGV C13 H15 SINGLE n 1.089 0.0100 0.973 0.0129 -WGV C13 H16 SINGLE n 1.089 0.0100 0.973 0.0129 -WGV C H1 SINGLE n 1.089 0.0100 0.984 0.0200 -WGV C H SINGLE n 1.089 0.0100 0.984 0.0200 -WGV C11 H11 SINGLE n 1.089 0.0100 0.981 0.0121 -WGV C11 H12 SINGLE n 1.089 0.0100 0.981 0.0121 -WGV C12 H14 SINGLE n 1.089 0.0100 0.980 0.0120 -WGV C12 H13 SINGLE n 1.089 0.0100 0.980 0.0120 -WGV C9 H8 SINGLE n 1.089 0.0100 0.973 0.0129 -WGV C9 H7 SINGLE n 1.089 0.0100 0.973 0.0129 +WGV C C1 SINGLE n 1.479 0.0100 1.479 0.0100 +WGV C1 C2 TRIPLE n 1.198 0.0100 1.198 0.0100 +WGV C2 C3 SINGLE n 1.446 0.0100 1.446 0.0100 +WGV C4 C3 DOUBLE y 1.392 0.0124 1.392 0.0124 +WGV C4 C5 SINGLE y 1.383 0.0124 1.383 0.0124 +WGV C5 C6 DOUBLE y 1.376 0.0151 1.376 0.0151 +WGV C6 C7 SINGLE y 1.375 0.0170 1.375 0.0170 +WGV C7 C8 DOUBLE y 1.383 0.0124 1.383 0.0124 +WGV C8 C3 SINGLE y 1.392 0.0124 1.392 0.0124 +WGV N C SINGLE n 1.467 0.0100 1.467 0.0100 +WGV N C9 SINGLE n 1.463 0.0172 1.463 0.0172 +WGV C10 C9 SINGLE n 1.519 0.0124 1.519 0.0124 +WGV C10 C11 SINGLE n 1.517 0.0127 1.517 0.0127 +WGV C11 C12 SINGLE n 1.517 0.0127 1.517 0.0127 +WGV C13 C12 SINGLE n 1.519 0.0124 1.519 0.0124 +WGV C13 N SINGLE n 1.463 0.0172 1.463 0.0172 +WGV C4 H2 SINGLE n 1.085 0.0150 0.943 0.0163 +WGV C5 H3 SINGLE n 1.085 0.0150 0.945 0.0183 +WGV C6 H4 SINGLE n 1.085 0.0150 0.944 0.0170 +WGV C7 H5 SINGLE n 1.085 0.0150 0.945 0.0183 +WGV C8 H6 SINGLE n 1.085 0.0150 0.943 0.0163 +WGV C10 H10 SINGLE n 1.092 0.0100 0.981 0.0167 +WGV C10 H9 SINGLE n 1.092 0.0100 0.981 0.0167 +WGV C13 H15 SINGLE n 1.092 0.0100 0.973 0.0187 +WGV C13 H16 SINGLE n 1.092 0.0100 0.973 0.0187 +WGV C H1 SINGLE n 1.092 0.0100 0.981 0.0158 +WGV C H SINGLE n 1.092 0.0100 0.981 0.0158 +WGV C11 H11 SINGLE n 1.092 0.0100 0.979 0.0131 +WGV C11 H12 SINGLE n 1.092 0.0100 0.979 0.0131 +WGV C12 H14 SINGLE n 1.092 0.0100 0.981 0.0167 +WGV C12 H13 SINGLE n 1.092 0.0100 0.981 0.0167 +WGV C9 H8 SINGLE n 1.092 0.0100 0.973 0.0187 +WGV C9 H7 SINGLE n 1.092 0.0100 0.973 0.0187 loop_ _chem_comp_angle.comp_id @@ -103,65 +141,65 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -WGV C3 C4 C5 120.307 1.50 -WGV C3 C4 H2 119.875 1.50 -WGV C5 C4 H2 119.818 1.50 -WGV C4 C5 C6 120.334 1.50 -WGV C4 C5 H3 119.787 1.50 -WGV C6 C5 H3 119.878 1.50 -WGV C5 C6 C7 120.052 1.50 -WGV C5 C6 H4 119.974 1.50 -WGV C7 C6 H4 119.974 1.50 -WGV C6 C7 C8 120.334 1.50 -WGV C6 C7 H5 119.878 1.50 -WGV C8 C7 H5 119.787 1.50 -WGV C7 C8 C3 120.307 1.50 -WGV C7 C8 H6 119.818 1.50 -WGV C3 C8 H6 119.875 1.50 -WGV C9 C10 C11 111.021 1.50 -WGV C9 C10 H10 109.380 1.50 -WGV C9 C10 H9 109.380 1.50 -WGV C11 C10 H10 109.453 1.50 -WGV C11 C10 H9 109.453 1.50 -WGV H10 C10 H9 108.022 1.50 -WGV C12 C13 N 111.218 1.50 -WGV C12 C13 H15 109.566 1.50 -WGV C12 C13 H16 109.566 1.50 -WGV N C13 H15 109.353 1.50 -WGV N C13 H16 109.353 1.50 -WGV H15 C13 H16 108.159 1.50 -WGV C N C9 111.908 1.50 -WGV C N C13 111.908 1.50 -WGV C9 N C13 109.788 1.50 -WGV C1 C N 112.841 1.88 -WGV C1 C H1 108.990 1.50 -WGV C1 C H 108.990 1.50 -WGV N C H1 109.332 1.50 -WGV N C H 109.332 1.50 -WGV H1 C H 107.179 1.50 -WGV C C1 C2 180.000 3.00 -WGV C10 C11 C12 110.168 1.50 -WGV C10 C11 H11 109.613 1.50 -WGV C10 C11 H12 109.613 1.50 -WGV C12 C11 H11 109.613 1.50 -WGV C12 C11 H12 109.613 1.50 -WGV H11 C11 H12 108.036 1.50 -WGV C11 C12 C13 111.021 1.50 -WGV C11 C12 H14 109.453 1.50 -WGV C11 C12 H13 109.453 1.50 -WGV C13 C12 H14 109.380 1.50 -WGV C13 C12 H13 109.380 1.50 -WGV H14 C12 H13 108.022 1.50 -WGV C1 C2 C3 176.822 1.59 -WGV C2 C3 C4 120.667 1.50 -WGV C2 C3 C8 120.667 1.50 -WGV C4 C3 C8 118.666 1.50 -WGV N C9 C10 111.218 1.50 -WGV N C9 H8 109.353 1.50 -WGV N C9 H7 109.353 1.50 -WGV C10 C9 H8 109.566 1.50 -WGV C10 C9 H7 109.566 1.50 -WGV H8 C9 H7 108.159 1.50 +WGV C3 C4 C5 120.207 1.50 +WGV C3 C4 H2 119.917 1.50 +WGV C5 C4 H2 119.876 1.50 +WGV C4 C5 C6 120.377 1.50 +WGV C4 C5 H3 119.757 1.50 +WGV C6 C5 H3 119.867 1.50 +WGV C5 C6 C7 120.069 1.50 +WGV C5 C6 H4 119.966 1.50 +WGV C7 C6 H4 119.966 1.50 +WGV C6 C7 C8 120.377 1.50 +WGV C6 C7 H5 119.867 1.50 +WGV C8 C7 H5 119.757 1.50 +WGV C7 C8 C3 120.207 1.50 +WGV C7 C8 H6 119.876 1.50 +WGV C3 C8 H6 119.917 1.50 +WGV C9 C10 C11 111.106 1.50 +WGV C9 C10 H10 109.342 1.50 +WGV C9 C10 H9 109.342 1.50 +WGV C11 C10 H10 109.441 1.50 +WGV C11 C10 H9 109.441 1.50 +WGV H10 C10 H9 107.996 1.76 +WGV C12 C13 N 111.067 1.50 +WGV C12 C13 H15 109.570 1.50 +WGV C12 C13 H16 109.570 1.50 +WGV N C13 H15 109.222 1.50 +WGV N C13 H16 109.222 1.50 +WGV H15 C13 H16 108.220 1.50 +WGV C N C9 111.033 1.50 +WGV C N C13 111.033 1.50 +WGV C9 N C13 110.011 1.67 +WGV C1 C N 114.705 1.50 +WGV C1 C H1 108.639 1.50 +WGV C1 C H 108.639 1.50 +WGV N C H1 108.946 1.50 +WGV N C H 108.946 1.50 +WGV H1 C H 107.109 3.00 +WGV C C1 C2 180.000 3.00 +WGV C10 C11 C12 110.188 1.50 +WGV C10 C11 H11 109.593 1.50 +WGV C10 C11 H12 109.593 1.50 +WGV C12 C11 H11 109.593 1.50 +WGV C12 C11 H12 109.593 1.50 +WGV H11 C11 H12 108.037 1.50 +WGV C11 C12 C13 111.106 1.50 +WGV C11 C12 H14 109.441 1.50 +WGV C11 C12 H13 109.441 1.50 +WGV C13 C12 H14 109.342 1.50 +WGV C13 C12 H13 109.342 1.50 +WGV H14 C12 H13 107.996 1.76 +WGV C1 C2 C3 180.000 3.00 +WGV C2 C3 C4 120.618 1.50 +WGV C2 C3 C8 120.618 1.50 +WGV C4 C3 C8 118.763 1.50 +WGV N C9 C10 111.067 1.50 +WGV N C9 H8 109.222 1.50 +WGV N C9 H7 109.222 1.50 +WGV C10 C9 H8 109.570 1.50 +WGV C10 C9 H7 109.570 1.50 +WGV H8 C9 H7 108.220 1.50 loop_ _chem_comp_tor.comp_id @@ -173,22 +211,19 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -WGV const_21 C3 C4 C5 C6 0.000 10.0 2 -WGV const_sp2_sp2_3 C2 C3 C4 C5 180.000 5.0 2 -WGV sp3_sp3_31 C10 C11 C12 C13 60.000 10.0 3 -WGV other_tor_2 C1 C2 C3 C4 90.000 10.0 1 -WGV const_17 C4 C5 C6 C7 0.000 10.0 2 -WGV const_13 C5 C6 C7 C8 0.000 10.0 2 -WGV const_sp2_sp2_9 C6 C7 C8 C3 0.000 5.0 2 -WGV const_sp2_sp2_7 C2 C3 C8 C7 180.000 5.0 2 -WGV sp3_sp3_49 C9 C10 C11 C12 180.000 10.0 3 -WGV sp3_sp3_1 C11 C10 C9 N 60.000 10.0 3 -WGV sp3_sp3_22 C11 C12 C13 N -60.000 10.0 3 -WGV sp3_sp3_17 C12 C13 N C 180.000 10.0 3 -WGV sp3_sp3_11 C10 C9 N C 60.000 10.0 3 -WGV sp3_sp3_44 C1 C N C9 -60.000 10.0 3 -WGV sp3_sp3_40 C2 C1 C N 180.000 10.0 3 -WGV other_tor_1 C C1 C2 C3 180.000 10.0 1 +WGV const_0 C3 C4 C5 C6 0.000 0.0 1 +WGV const_1 C2 C3 C4 C5 180.000 0.0 1 +WGV sp3_sp3_1 C10 C11 C12 C13 60.000 10.0 3 +WGV const_2 C4 C5 C6 C7 0.000 0.0 1 +WGV const_3 C5 C6 C7 C8 0.000 0.0 1 +WGV const_4 C6 C7 C8 C3 0.000 0.0 1 +WGV const_5 C2 C3 C8 C7 180.000 0.0 1 +WGV sp3_sp3_2 C9 C10 C11 C12 180.000 10.0 3 +WGV sp3_sp3_3 C11 C10 C9 N 60.000 10.0 3 +WGV sp3_sp3_4 C11 C12 C13 N -60.000 10.0 3 +WGV sp3_sp3_5 C12 C13 N C 180.000 10.0 3 +WGV sp3_sp3_6 C10 C9 N C 60.000 10.0 3 +WGV sp3_sp3_7 C1 C N C9 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -218,26 +253,44 @@ WGV plan-1 H4 0.020 WGV plan-1 H5 0.020 WGV plan-1 H6 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +WGV ring-1 C4 YES +WGV ring-1 C5 YES +WGV ring-1 C6 YES +WGV ring-1 C7 YES +WGV ring-1 C8 YES +WGV ring-1 C3 YES +WGV ring-2 C10 NO +WGV ring-2 C13 NO +WGV ring-2 N NO +WGV ring-2 C11 NO +WGV ring-2 C12 NO +WGV ring-2 C9 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -WGV SMILES ACDLabs 12.01 c1ccccc1C#CCN2CCCCC2 -WGV InChI InChI 1.03 InChI=1S/C14H17N/c1-3-8-14(9-4-1)10-7-13-15-11-5-2-6-12-15/h1,3-4,8-9H,2,5-6,11-13H2 -WGV InChIKey InChI 1.03 PJMAQEATSLLDCR-UHFFFAOYSA-N -WGV SMILES_CANONICAL CACTVS 3.385 C1CCN(CC1)CC#Cc2ccccc2 -WGV SMILES CACTVS 3.385 C1CCN(CC1)CC#Cc2ccccc2 -WGV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1ccc(cc1)C#CCN2CCCCC2 -WGV SMILES "OpenEye OEToolkits" 2.0.7 c1ccc(cc1)C#CCN2CCCCC2 +WGV SMILES ACDLabs 12.01 "c1ccccc1C#CCN2CCCCC2" +WGV InChI InChI 1.03 "InChI=1S/C14H17N/c1-3-8-14(9-4-1)10-7-13-15-11-5-2-6-12-15/h1,3-4,8-9H,2,5-6,11-13H2" +WGV InChIKey InChI 1.03 PJMAQEATSLLDCR-UHFFFAOYSA-N +WGV SMILES_CANONICAL CACTVS 3.385 "C1CCN(CC1)CC#Cc2ccccc2" +WGV SMILES CACTVS 3.385 "C1CCN(CC1)CC#Cc2ccccc2" +WGV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C#CCN2CCCCC2" +WGV SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C#CCN2CCCCC2" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -WGV acedrg 243 "dictionary generator" -WGV acedrg_database 11 "data source" -WGV rdkit 2017.03.2 "Chemoinformatics tool" -WGV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WGV acedrg 326 "dictionary generator" +WGV acedrg_database 12 "data source" +WGV rdkit 2023.03.3 "Chemoinformatics tool" +WGV servalcat 0.4.120 'optimization tool' diff --git a/w/WHD.cif b/w/WHD.cif index bd7d4abac..baf131a38 100644 --- a/w/WHD.cif +++ b/w/WHD.cif @@ -7,92 +7,129 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -WHD WHD 4-({[(4-fluorophenyl)methyl]amino}methyl)benzonitrile NON-POLYMER 31 18 . +WHD WHD "4-({[(4-fluorophenyl)methyl]amino}methyl)benzonitrile" NON-POLYMER 31 18 . data_comp_WHD loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WHD N1 N NSP 0 28.420 -0.108 -25.983 -WHD C4 C CH2 0 23.018 7.106 -25.823 -WHD C5 C CH2 0 24.795 5.700 -26.710 -WHD C6 C CR6 0 25.594 4.430 -26.543 -WHD C7 C CR16 0 26.976 4.468 -26.398 -WHD C8 C CR16 0 27.706 3.315 -26.245 -WHD C10 C CSP 0 27.827 0.871 -26.075 -WHD C13 C CR16 0 20.633 7.061 -25.001 -WHD N N NT1 0 23.820 5.897 -25.637 -WHD C C CR6 0 20.086 7.619 -22.767 -WHD C1 C CR16 0 21.398 7.855 -22.463 -WHD C11 C CR16 0 25.683 2.023 -26.378 -WHD C12 C CR16 0 24.959 3.194 -26.531 -WHD C14 C CR16 0 19.672 7.226 -24.010 -WHD C2 C CR16 0 22.346 7.685 -23.465 -WHD C3 C CR6 0 21.978 7.288 -24.744 -WHD C9 C CR6 0 27.063 2.083 -26.235 -WHD F F F 0 19.151 7.783 -21.791 -WHD H3 H H 0 22.572 7.065 -26.696 -WHD H2 H H 0 23.612 7.887 -25.828 -WHD H6 H H 0 24.324 5.670 -27.570 -WHD H5 H H 0 25.407 6.467 -26.732 -WHD H7 H H 0 27.421 5.299 -26.404 -WHD H8 H H 0 28.641 3.363 -26.149 -WHD H11 H H 0 20.365 6.790 -25.864 -WHD H4 H H 0 24.230 5.909 -24.833 -WHD H H H 0 21.652 8.124 -21.599 -WHD H9 H H 0 25.239 1.193 -26.372 -WHD H10 H H 0 24.022 3.152 -26.628 -WHD H12 H H 0 18.762 7.071 -24.188 -WHD H1 H H 0 23.256 7.843 -23.273 +WHD N1 N1 N NSP 0 6.619 -2.124 -1.499 +WHD C4 C1 C CH2 0 -1.515 1.134 0.474 +WHD C5 C2 C CH2 0 0.898 1.362 0.052 +WHD C6 C3 C CR6 0 2.159 0.597 -0.287 +WHD C7 C4 C CR16 0 2.595 0.490 -1.602 +WHD C8 C5 C CR16 0 3.736 -0.204 -1.917 +WHD C10 C6 C CSP 0 5.668 -1.545 -1.240 +WHD C13 C7 C CR16 0 -2.840 -0.618 1.716 +WHD N N2 N N31 0 -0.288 0.509 -0.021 +WHD C C8 C CR6 0 -4.709 -1.680 0.737 +WHD C1 C9 C CR16 0 -4.565 -0.964 -0.416 +WHD C11 C10 C CR16 0 4.053 -0.724 0.404 +WHD C12 C11 C CR16 0 2.902 -0.023 0.709 +WHD C14 C12 C CR16 0 -3.877 -1.535 1.809 +WHD C2 C13 C CR16 0 -3.525 -0.050 -0.496 +WHD C3 C14 C CR6 0 -2.651 0.138 0.567 +WHD C9 C15 C CR6 0 4.471 -0.815 -0.913 +WHD F F1 F F 0 -5.728 -2.578 0.822 +WHD H3 H3 H H 0 -1.354 1.519 1.366 +WHD H2 H2 H H 0 -1.774 1.866 -0.130 +WHD H6 H6 H H 0 0.983 1.734 0.959 +WHD H5 H5 H H 0 0.798 2.114 -0.575 +WHD H7 H7 H H 0 2.099 0.905 -2.290 +WHD H8 H8 H H 0 4.016 -0.263 -2.815 +WHD H11 H11 H H 0 -2.255 -0.505 2.448 +WHD H4 H4 H H 0 -0.400 0.199 -0.826 +WHD H H H H 0 -5.157 -1.087 -1.137 +WHD H9 H9 H H 0 4.548 -1.138 1.092 +WHD H10 H10 H H 0 2.619 0.039 1.607 +WHD H12 H12 H H 0 -4.003 -2.044 2.590 +WHD H1 H1 H H 0 -3.411 0.454 -1.286 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WHD N1 N(CC[6a]) +WHD C4 C(C[6a]C[6a]2)(NCH)(H)2 +WHD C5 C(C[6a]C[6a]2)(NCH)(H)2 +WHD C6 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +WHD C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +WHD C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +WHD C10 C(C[6a]C[6a]2)(N) +WHD C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|H<1>} +WHD N N(CC[6a]HH)2(H) +WHD C C[6a](C[6a]C[6a]H)2(F){1|C<3>,2|H<1>} +WHD C1 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +WHD C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +WHD C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +WHD C14 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +WHD C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|H<1>} +WHD C3 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +WHD C9 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +WHD F F(C[6a]C[6a]2) +WHD H3 H(CC[6a]HN) +WHD H2 H(CC[6a]HN) +WHD H6 H(CC[6a]HN) +WHD H5 H(CC[6a]HN) +WHD H7 H(C[6a]C[6a]2) +WHD H8 H(C[6a]C[6a]2) +WHD H11 H(C[6a]C[6a]2) +WHD H4 H(NCC) +WHD H H(C[6a]C[6a]2) +WHD H9 H(C[6a]C[6a]2) +WHD H10 H(C[6a]C[6a]2) +WHD H12 H(C[6a]C[6a]2) +WHD H1 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WHD C F SINGLE n 1.361 0.0100 1.361 0.0100 -WHD C C1 SINGLE y 1.363 0.0118 1.363 0.0118 -WHD C1 C2 DOUBLE y 1.386 0.0100 1.386 0.0100 -WHD C2 C3 SINGLE y 1.384 0.0111 1.384 0.0111 -WHD C4 C3 SINGLE n 1.509 0.0100 1.509 0.0100 -WHD C4 N SINGLE n 1.463 0.0100 1.463 0.0100 -WHD C5 N SINGLE n 1.463 0.0100 1.463 0.0100 -WHD C5 C6 SINGLE n 1.509 0.0100 1.509 0.0100 -WHD C6 C7 DOUBLE y 1.386 0.0100 1.386 0.0100 -WHD C7 C8 SINGLE y 1.369 0.0100 1.369 0.0100 -WHD C8 C9 DOUBLE y 1.386 0.0100 1.386 0.0100 -WHD C10 C9 SINGLE n 1.441 0.0112 1.441 0.0112 -WHD N1 C10 TRIPLE n 1.149 0.0200 1.149 0.0200 -WHD C11 C9 SINGLE y 1.386 0.0100 1.386 0.0100 -WHD C11 C12 DOUBLE y 1.383 0.0100 1.383 0.0100 -WHD C6 C12 SINGLE y 1.386 0.0100 1.386 0.0100 -WHD C13 C3 DOUBLE y 1.384 0.0111 1.384 0.0111 -WHD C13 C14 SINGLE y 1.386 0.0100 1.386 0.0100 -WHD C C14 DOUBLE y 1.363 0.0118 1.363 0.0118 -WHD C4 H3 SINGLE n 1.089 0.0100 0.981 0.0172 -WHD C4 H2 SINGLE n 1.089 0.0100 0.981 0.0172 -WHD C5 H6 SINGLE n 1.089 0.0100 0.981 0.0172 -WHD C5 H5 SINGLE n 1.089 0.0100 0.981 0.0172 -WHD C7 H7 SINGLE n 1.082 0.0130 0.943 0.0173 -WHD C8 H8 SINGLE n 1.082 0.0130 0.941 0.0168 -WHD C13 H11 SINGLE n 1.082 0.0130 0.943 0.0173 -WHD N H4 SINGLE n 1.036 0.0160 0.903 0.0200 -WHD C1 H SINGLE n 1.082 0.0130 0.940 0.0141 -WHD C11 H9 SINGLE n 1.082 0.0130 0.941 0.0168 -WHD C12 H10 SINGLE n 1.082 0.0130 0.943 0.0173 -WHD C14 H12 SINGLE n 1.082 0.0130 0.940 0.0141 -WHD C2 H1 SINGLE n 1.082 0.0130 0.943 0.0173 +WHD C F SINGLE n 1.361 0.0124 1.361 0.0124 +WHD C C1 SINGLE y 1.365 0.0126 1.365 0.0126 +WHD C1 C2 DOUBLE y 1.387 0.0101 1.387 0.0101 +WHD C2 C3 SINGLE y 1.388 0.0100 1.388 0.0100 +WHD C4 C3 SINGLE n 1.511 0.0100 1.511 0.0100 +WHD C4 N SINGLE n 1.458 0.0100 1.458 0.0100 +WHD C5 N SINGLE n 1.458 0.0100 1.458 0.0100 +WHD C5 C6 SINGLE n 1.511 0.0100 1.511 0.0100 +WHD C6 C7 DOUBLE y 1.388 0.0100 1.388 0.0100 +WHD C7 C8 SINGLE y 1.372 0.0100 1.372 0.0100 +WHD C8 C9 DOUBLE y 1.386 0.0113 1.386 0.0113 +WHD C10 C9 SINGLE n 1.440 0.0107 1.440 0.0107 +WHD N1 C10 TRIPLE n 1.143 0.0104 1.143 0.0104 +WHD C11 C9 SINGLE y 1.386 0.0113 1.386 0.0113 +WHD C11 C12 DOUBLE y 1.382 0.0100 1.382 0.0100 +WHD C6 C12 SINGLE y 1.388 0.0100 1.388 0.0100 +WHD C13 C3 DOUBLE y 1.388 0.0100 1.388 0.0100 +WHD C13 C14 SINGLE y 1.387 0.0101 1.387 0.0101 +WHD C C14 DOUBLE y 1.365 0.0126 1.365 0.0126 +WHD C4 H3 SINGLE n 1.092 0.0100 0.983 0.0132 +WHD C4 H2 SINGLE n 1.092 0.0100 0.983 0.0132 +WHD C5 H6 SINGLE n 1.092 0.0100 0.983 0.0132 +WHD C5 H5 SINGLE n 1.092 0.0100 0.983 0.0132 +WHD C7 H7 SINGLE n 1.085 0.0150 0.944 0.0143 +WHD C8 H8 SINGLE n 1.085 0.0150 0.943 0.0163 +WHD C13 H11 SINGLE n 1.085 0.0150 0.944 0.0143 +WHD N H4 SINGLE n 1.018 0.0520 0.868 0.0200 +WHD C1 H SINGLE n 1.085 0.0150 0.941 0.0150 +WHD C11 H9 SINGLE n 1.085 0.0150 0.943 0.0163 +WHD C12 H10 SINGLE n 1.085 0.0150 0.944 0.0143 +WHD C14 H12 SINGLE n 1.085 0.0150 0.941 0.0150 +WHD C2 H1 SINGLE n 1.085 0.0150 0.944 0.0143 loop_ _chem_comp_angle.comp_id @@ -101,58 +138,58 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -WHD C3 C4 N 112.898 1.76 -WHD C3 C4 H3 109.073 1.50 -WHD C3 C4 H2 109.073 1.50 -WHD N C4 H3 109.207 1.50 -WHD N C4 H2 109.207 1.50 -WHD H3 C4 H2 107.860 1.50 -WHD N C5 C6 112.898 1.76 -WHD N C5 H6 109.207 1.50 -WHD N C5 H5 109.207 1.50 -WHD C6 C5 H6 109.073 1.50 -WHD C6 C5 H5 109.073 1.50 -WHD H6 C5 H5 107.860 1.50 -WHD C5 C6 C7 120.744 1.50 -WHD C5 C6 C12 120.744 1.50 -WHD C7 C6 C12 118.513 1.50 -WHD C6 C7 C8 120.926 1.50 -WHD C6 C7 H7 119.523 1.50 -WHD C8 C7 H7 119.551 1.50 -WHD C7 C8 C9 119.789 1.50 -WHD C7 C8 H8 119.843 1.50 -WHD C9 C8 H8 120.368 1.50 -WHD C9 C10 N1 177.968 1.50 -WHD C3 C13 C14 121.162 1.50 -WHD C3 C13 H11 119.441 1.50 -WHD C14 C13 H11 119.398 1.50 -WHD C4 N C5 112.488 1.50 -WHD C4 N H4 110.589 3.00 -WHD C5 N H4 110.589 3.00 -WHD F C C1 118.544 1.50 -WHD F C C14 118.537 1.50 -WHD C1 C C14 122.913 1.50 -WHD C C1 C2 118.175 1.50 -WHD C C1 H 120.843 1.50 -WHD C2 C1 H 120.983 1.50 -WHD C9 C11 C12 119.789 1.50 -WHD C9 C11 H9 120.368 1.50 -WHD C12 C11 H9 119.843 1.50 -WHD C11 C12 C6 120.926 1.50 -WHD C11 C12 H10 119.551 1.50 -WHD C6 C12 H10 119.523 1.50 -WHD C13 C14 C 118.175 1.50 -WHD C13 C14 H12 120.983 1.50 -WHD C C14 H12 120.843 1.50 -WHD C1 C2 C3 121.162 1.50 -WHD C1 C2 H1 119.398 1.50 -WHD C3 C2 H1 119.441 1.50 -WHD C2 C3 C4 120.793 1.50 -WHD C2 C3 C13 118.415 1.50 -WHD C4 C3 C13 120.793 1.50 -WHD C8 C9 C10 119.971 1.50 -WHD C8 C9 C11 120.058 1.50 -WHD C10 C9 C11 119.971 1.50 +WHD C3 C4 N 113.049 3.00 +WHD C3 C4 H3 109.042 1.50 +WHD C3 C4 H2 109.042 1.50 +WHD N C4 H3 109.040 1.50 +WHD N C4 H2 109.040 1.50 +WHD H3 C4 H2 107.905 1.50 +WHD N C5 C6 113.049 3.00 +WHD N C5 H6 109.040 1.50 +WHD N C5 H5 109.040 1.50 +WHD C6 C5 H6 109.042 1.50 +WHD C6 C5 H5 109.042 1.50 +WHD H6 C5 H5 107.905 1.50 +WHD C5 C6 C7 120.719 1.67 +WHD C5 C6 C12 120.719 1.67 +WHD C7 C6 C12 118.562 1.50 +WHD C6 C7 C8 120.913 1.50 +WHD C6 C7 H7 119.530 1.50 +WHD C8 C7 H7 119.557 1.50 +WHD C7 C8 C9 119.763 1.50 +WHD C7 C8 H8 119.880 1.50 +WHD C9 C8 H8 120.357 1.50 +WHD C9 C10 N1 180.000 3.00 +WHD C3 C13 C14 121.118 1.50 +WHD C3 C13 H11 119.484 1.50 +WHD C14 C13 H11 119.397 1.50 +WHD C4 N C5 111.984 1.50 +WHD C4 N H4 111.494 3.00 +WHD C5 N H4 111.494 3.00 +WHD F C C1 118.556 1.50 +WHD F C C14 118.555 1.50 +WHD C1 C C14 122.887 1.50 +WHD C C1 C2 118.215 1.50 +WHD C C1 H 120.831 1.50 +WHD C2 C1 H 120.954 1.50 +WHD C9 C11 C12 119.763 1.50 +WHD C9 C11 H9 120.357 1.50 +WHD C12 C11 H9 119.880 1.50 +WHD C11 C12 C6 120.913 1.50 +WHD C11 C12 H10 119.557 1.50 +WHD C6 C12 H10 119.530 1.50 +WHD C13 C14 C 118.215 1.50 +WHD C13 C14 H12 120.954 1.50 +WHD C C14 H12 120.831 1.50 +WHD C1 C2 C3 121.118 1.50 +WHD C1 C2 H1 119.397 1.50 +WHD C3 C2 H1 119.484 1.50 +WHD C2 C3 C4 120.778 1.67 +WHD C2 C3 C13 118.445 1.50 +WHD C4 C3 C13 120.781 1.67 +WHD C8 C9 C10 119.957 1.50 +WHD C8 C9 C11 120.087 1.50 +WHD C10 C9 C11 119.957 1.50 loop_ _chem_comp_tor.comp_id @@ -164,23 +201,22 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -WHD const_29 C C1 C2 C3 0.000 10.0 2 -WHD const_17 C9 C11 C12 C6 0.000 10.0 2 -WHD const_14 C12 C11 C9 C10 180.000 10.0 2 -WHD const_26 C1 C2 C3 C4 180.000 10.0 2 -WHD sp2_sp3_2 C2 C3 C4 N -90.000 10.0 6 -WHD sp3_sp3_2 C3 C4 N C5 -60.000 10.0 3 -WHD sp2_sp3_8 C7 C6 C5 N -90.000 10.0 6 -WHD sp3_sp3_7 C6 C5 N C4 180.000 10.0 3 -WHD const_42 C11 C12 C6 C5 180.000 10.0 2 -WHD const_sp2_sp2_3 C5 C6 C7 C8 180.000 5.0 2 -WHD const_sp2_sp2_5 C6 C7 C8 C9 0.000 5.0 2 -WHD const_10 C7 C8 C9 C10 180.000 10.0 2 -WHD other_tor_1 N1 C10 C9 C8 90.000 10.0 1 -WHD const_45 C3 C13 C14 C 0.000 10.0 2 -WHD const_22 C14 C13 C3 C4 180.000 10.0 2 -WHD const_35 F C C1 C2 180.000 10.0 2 -WHD const_39 F C C14 C13 180.000 10.0 2 +WHD const_0 C C1 C2 C3 0.000 0.0 1 +WHD const_1 C9 C11 C12 C6 0.000 0.0 1 +WHD const_2 C12 C11 C9 C10 180.000 0.0 1 +WHD const_3 C1 C2 C3 C4 180.000 0.0 1 +WHD sp2_sp3_1 C2 C3 C4 N -90.000 20.0 6 +WHD sp3_sp3_1 C3 C4 N C5 -60.000 10.0 3 +WHD sp2_sp3_2 C7 C6 C5 N -90.000 20.0 6 +WHD sp3_sp3_2 C6 C5 N C4 180.000 10.0 3 +WHD const_4 C11 C12 C6 C5 180.000 0.0 1 +WHD const_5 C5 C6 C7 C8 180.000 0.0 1 +WHD const_6 C6 C7 C8 C9 0.000 0.0 1 +WHD const_7 C7 C8 C9 C10 180.000 0.0 1 +WHD const_8 C3 C13 C14 C 0.000 0.0 1 +WHD const_9 C14 C13 C3 C4 180.000 0.0 1 +WHD const_10 F C C1 C2 180.000 0.0 1 +WHD const_11 F C C14 C13 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -197,30 +233,48 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -WHD plan-1 C 0.020 -WHD plan-1 C1 0.020 +WHD plan-1 C 0.020 +WHD plan-1 C1 0.020 WHD plan-1 C13 0.020 WHD plan-1 C14 0.020 -WHD plan-1 C2 0.020 -WHD plan-1 C3 0.020 -WHD plan-1 C4 0.020 -WHD plan-1 F 0.020 -WHD plan-1 H 0.020 -WHD plan-1 H1 0.020 +WHD plan-1 C2 0.020 +WHD plan-1 C3 0.020 +WHD plan-1 C4 0.020 +WHD plan-1 F 0.020 +WHD plan-1 H 0.020 +WHD plan-1 H1 0.020 WHD plan-1 H11 0.020 WHD plan-1 H12 0.020 WHD plan-2 C10 0.020 WHD plan-2 C11 0.020 WHD plan-2 C12 0.020 -WHD plan-2 C5 0.020 -WHD plan-2 C6 0.020 -WHD plan-2 C7 0.020 -WHD plan-2 C8 0.020 -WHD plan-2 C9 0.020 +WHD plan-2 C5 0.020 +WHD plan-2 C6 0.020 +WHD plan-2 C7 0.020 +WHD plan-2 C8 0.020 +WHD plan-2 C9 0.020 WHD plan-2 H10 0.020 -WHD plan-2 H7 0.020 -WHD plan-2 H8 0.020 -WHD plan-2 H9 0.020 +WHD plan-2 H7 0.020 +WHD plan-2 H8 0.020 +WHD plan-2 H9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +WHD ring-1 C13 YES +WHD ring-1 C YES +WHD ring-1 C1 YES +WHD ring-1 C14 YES +WHD ring-1 C2 YES +WHD ring-1 C3 YES +WHD ring-2 C6 YES +WHD ring-2 C7 YES +WHD ring-2 C8 YES +WHD ring-2 C11 YES +WHD ring-2 C12 YES +WHD ring-2 C9 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -228,20 +282,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -WHD SMILES ACDLabs 12.01 N#Cc2ccc(CNCc1ccc(cc1)F)cc2 -WHD InChI InChI 1.03 InChI=1S/C15H13FN2/c16-15-7-5-14(6-8-15)11-18-10-13-3-1-12(9-17)2-4-13/h1-8,18H,10-11H2 -WHD InChIKey InChI 1.03 DLXXWXOFLPDGAD-UHFFFAOYSA-N -WHD SMILES_CANONICAL CACTVS 3.385 Fc1ccc(CNCc2ccc(cc2)C#N)cc1 -WHD SMILES CACTVS 3.385 Fc1ccc(CNCc2ccc(cc2)C#N)cc1 -WHD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(ccc1CNCc2ccc(cc2)F)C#N -WHD SMILES "OpenEye OEToolkits" 2.0.7 c1cc(ccc1CNCc2ccc(cc2)F)C#N +WHD SMILES ACDLabs 12.01 "N#Cc2ccc(CNCc1ccc(cc1)F)cc2" +WHD InChI InChI 1.03 "InChI=1S/C15H13FN2/c16-15-7-5-14(6-8-15)11-18-10-13-3-1-12(9-17)2-4-13/h1-8,18H,10-11H2" +WHD InChIKey InChI 1.03 DLXXWXOFLPDGAD-UHFFFAOYSA-N +WHD SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(CNCc2ccc(cc2)C#N)cc1" +WHD SMILES CACTVS 3.385 "Fc1ccc(CNCc2ccc(cc2)C#N)cc1" +WHD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CNCc2ccc(cc2)F)C#N" +WHD SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CNCc2ccc(cc2)F)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -WHD acedrg 243 "dictionary generator" -WHD acedrg_database 11 "data source" -WHD rdkit 2017.03.2 "Chemoinformatics tool" -WHD refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WHD acedrg 326 "dictionary generator" +WHD acedrg_database 12 "data source" +WHD rdkit 2023.03.3 "Chemoinformatics tool" +WHD servalcat 0.4.120 'optimization tool' diff --git a/w/WHU.cif b/w/WHU.cif index c0885220d..5a86948c3 100644 --- a/w/WHU.cif +++ b/w/WHU.cif @@ -7,111 +7,157 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -WHU WHU 2-azanyl-N-[[4-bromanyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-4-chloranyl-1H-imidazole-5-carboxamide NON-POLYMER 40 29 . +WHU WHU "2-azanyl-N-[[4-bromanyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-4-chloranyl-1H-imidazole-5-carboxamide" NON-POLYMER 40 29 . data_comp_WHU loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WHU N01 N NH2 0 -5.225 71.462 13.334 -WHU C02 C CR5 0 -5.592 70.344 13.972 -WHU N03 N NRD5 0 -5.705 70.187 15.292 -WHU C04 C CR5 0 -6.095 68.925 15.492 -WHU CL CL CL 0 -6.361 68.298 17.068 -WHU C06 C CR5 0 -6.225 68.262 14.286 -WHU N07 N NR5 0 -5.903 69.198 13.334 -WHU C08 C C 0 -6.630 66.890 13.957 -WHU O09 O O 0 -7.275 66.668 12.931 -WHU N10 N NH1 0 -6.322 65.933 14.843 -WHU C11 C CH2 0 -6.872 64.583 14.759 -WHU C12 C CR6 0 -8.338 64.536 15.120 -WHU C13 C CR16 0 -9.285 64.094 14.190 -WHU C14 C CR16 0 -10.636 64.048 14.503 -WHU C15 C CR6 0 -11.049 64.452 15.760 -WHU BR BR BR 0 -12.887 64.397 16.209 -WHU C17 C CR6 0 -10.128 64.897 16.706 -WHU O18 O O2 0 -10.585 65.301 17.960 -WHU C19 C CR6 0 -10.163 64.776 19.182 -WHU C20 C CR16 0 -9.596 63.522 19.339 -WHU C21 C CR6 0 -9.207 63.099 20.599 -WHU CL2 CL CL 0 -8.495 61.521 20.782 -WHU C23 C CR16 0 -9.377 63.908 21.709 -WHU C24 C CR6 0 -9.948 65.171 21.557 -WHU C27 C CR16 0 -10.339 65.599 20.286 -WHU C25 C CSP 0 -10.137 66.033 22.696 -WHU N26 N NSP 0 -10.289 66.687 23.629 -WHU C28 C CR6 0 -8.784 64.943 16.377 -WHU F29 F F 0 -7.886 65.377 17.285 -WHU H011 H H 0 -5.166 71.461 12.462 -WHU H012 H H 0 -5.049 72.184 13.794 -WHU H07 H H 0 -5.907 69.041 12.468 -WHU H10 H H 0 -5.765 66.106 15.490 -WHU H111 H H 0 -6.375 63.999 15.369 -WHU H112 H H 0 -6.748 64.240 13.849 -WHU H13 H H 0 -9.004 63.817 13.334 -WHU H14 H H 0 -11.265 63.746 13.873 -WHU H20 H H 0 -9.473 62.957 18.590 -WHU H23 H H 0 -9.110 63.606 22.556 -WHU H27 H H 0 -10.725 66.449 20.176 +WHU N01 N01 N NH2 0 5.758 -3.707 0.242 +WHU C02 C02 C CR5 0 4.448 -3.355 0.320 +WHU N03 N03 N N20 0 3.399 -4.100 -0.063 +WHU C04 C04 C CR5 0 2.306 -3.355 0.205 +WHU CL CL CL CL 0 0.729 -3.939 -0.145 +WHU C06 C06 C CR5 0 2.662 -2.118 0.746 +WHU N07 N07 N NH1 0 4.041 -2.166 0.816 +WHU C08 C08 C C 0 1.812 -1.002 1.198 +WHU O09 O09 O O 0 0.590 -1.168 1.229 +WHU N10 N10 N NH1 0 2.393 0.167 1.523 +WHU C11 C11 C CH2 0 1.641 1.353 1.922 +WHU C12 C12 C CR6 0 0.952 2.034 0.763 +WHU C13 C13 C CR16 0 1.662 2.943 -0.013 +WHU C14 C14 C CR16 0 1.074 3.589 -1.087 +WHU C15 C15 C CR6 0 -0.246 3.338 -1.384 +WHU BR BR BR BR 0 -1.053 4.200 -2.862 +WHU C17 C17 C CR6 0 -0.976 2.391 -0.678 +WHU O18 O18 O O 0 -2.312 2.262 -1.085 +WHU C19 C19 C CR6 0 -3.194 1.173 -1.064 +WHU C20 C20 C CR16 0 -2.790 -0.153 -1.001 +WHU C21 C21 C CR6 0 -3.742 -1.147 -0.977 +WHU CL2 CL2 CL CL 0 -3.218 -2.806 -0.914 +WHU C23 C23 C CR16 0 -5.091 -0.865 -0.997 +WHU C24 C24 C CR6 0 -5.500 0.463 -1.047 +WHU C27 C27 C CR16 0 -4.546 1.478 -1.077 +WHU C25 C25 C CSP 0 -6.903 0.792 -1.069 +WHU N26 N26 N NSP 0 -8.016 1.053 -1.085 +WHU C28 C28 C CR6 0 -0.379 1.780 0.433 +WHU F29 F29 F F 0 -1.081 0.898 1.181 +WHU H011 H011 H H 0 5.958 -4.495 -0.090 +WHU H012 H012 H H 0 6.363 -3.137 0.525 +WHU H07 H07 H H 0 4.562 -1.521 1.125 +WHU H10 H10 H H 0 3.259 0.233 1.491 +WHU H111 H111 H H 0 2.257 1.991 2.344 +WHU H112 H112 H H 0 0.972 1.100 2.592 +WHU H13 H13 H H 0 2.563 3.128 0.198 +WHU H14 H14 H H 0 1.566 4.204 -1.601 +WHU H20 H20 H H 0 -1.876 -0.374 -0.992 +WHU H23 H23 H H 0 -5.720 -1.564 -0.976 +WHU H27 H27 H H 0 -4.821 2.380 -1.111 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WHU N01 N(C[5a]N[5a]2)(H)2 +WHU C02 C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NHH){1|Cl<1>,1|C<3>} +WHU N03 N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]N){1|C<3>,1|H<1>} +WHU C04 C[5a](C[5a]N[5a]C)(N[5a]C[5a])(Cl){1|H<1>,1|N<3>} +WHU CL Cl(C[5a]C[5a]N[5a]) +WHU C06 C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]H)(CNO){1|N<3>} +WHU N07 N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(H){1|Cl<1>} +WHU C08 C(C[5a]C[5a]N[5a])(NCH)(O) +WHU O09 O(CC[5a]N) +WHU N10 N(CC[6a]HH)(CC[5a]O)(H) +WHU C11 C(C[6a]C[6a]2)(NCH)(H)2 +WHU C12 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CHHN){1|C<3>,1|H<1>,1|O<2>} +WHU C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Br<1>,1|C<3>,1|F<1>} +WHU C14 C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|O<2>} +WHU C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(Br){1|C<3>,1|F<1>,1|H<1>} +WHU BR Br(C[6a]C[6a]2) +WHU C17 C[6a](C[6a]C[6a]Br)(C[6a]C[6a]F)(OC[6a]){1|C<3>,1|C<4>,1|H<1>} +WHU O18 O(C[6a]C[6a]2)2 +WHU C19 C[6a](C[6a]C[6a]H)2(OC[6a]){1|Cl<1>,1|C<2>,1|C<3>} +WHU C20 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +WHU C21 C[6a](C[6a]C[6a]H)2(Cl){1|C<2>,1|C<3>,1|O<2>} +WHU CL2 Cl(C[6a]C[6a]2) +WHU C23 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,2|H<1>} +WHU C24 C[6a](C[6a]C[6a]H)2(CN){1|Cl<1>,1|C<3>,1|O<2>} +WHU C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +WHU C25 C(C[6a]C[6a]2)(N) +WHU N26 N(CC[6a]) +WHU C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(F){1|Br<1>,1|C<3>,1|H<1>} +WHU F29 F(C[6a]C[6a]2) +WHU H011 H(NC[5a]H) +WHU H012 H(NC[5a]H) +WHU H07 H(N[5a]C[5a]2) +WHU H10 H(NCC) +WHU H111 H(CC[6a]HN) +WHU H112 H(CC[6a]HN) +WHU H13 H(C[6a]C[6a]2) +WHU H14 H(C[6a]C[6a]2) +WHU H20 H(C[6a]C[6a]2) +WHU H23 H(C[6a]C[6a]2) +WHU H27 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WHU N01 C02 SINGLE n 1.338 0.0108 1.338 0.0108 -WHU C02 N03 DOUBLE y 1.332 0.0101 1.332 0.0101 -WHU C02 N07 SINGLE y 1.347 0.0100 1.347 0.0100 -WHU N03 C04 SINGLE y 1.338 0.0200 1.338 0.0200 -WHU C04 CL SINGLE n 1.717 0.0100 1.717 0.0100 -WHU C04 C06 DOUBLE y 1.389 0.0200 1.389 0.0200 -WHU C06 N07 SINGLE y 1.375 0.0100 1.375 0.0100 -WHU C06 C08 SINGLE n 1.466 0.0100 1.466 0.0100 -WHU C08 O09 DOUBLE n 1.231 0.0100 1.231 0.0100 -WHU C08 N10 SINGLE n 1.336 0.0100 1.336 0.0100 -WHU N10 C11 SINGLE n 1.458 0.0100 1.458 0.0100 -WHU C11 C12 SINGLE n 1.510 0.0100 1.510 0.0100 -WHU C12 C13 DOUBLE y 1.391 0.0116 1.391 0.0116 -WHU C12 C28 SINGLE y 1.385 0.0121 1.385 0.0121 -WHU C13 C14 SINGLE y 1.384 0.0106 1.384 0.0106 -WHU C14 C15 DOUBLE y 1.381 0.0100 1.381 0.0100 -WHU C15 BR SINGLE n 1.892 0.0105 1.892 0.0105 -WHU C15 C17 SINGLE y 1.388 0.0132 1.388 0.0132 -WHU C17 O18 SINGLE n 1.388 0.0129 1.388 0.0129 -WHU C17 C28 DOUBLE y 1.378 0.0100 1.378 0.0100 -WHU O18 C19 SINGLE n 1.390 0.0110 1.390 0.0110 -WHU C19 C20 DOUBLE y 1.377 0.0108 1.377 0.0108 -WHU C19 C27 SINGLE y 1.385 0.0100 1.385 0.0100 -WHU C20 C21 SINGLE y 1.381 0.0107 1.381 0.0107 -WHU C21 CL2 SINGLE n 1.741 0.0100 1.741 0.0100 -WHU C21 C23 DOUBLE y 1.380 0.0117 1.380 0.0117 -WHU C23 C24 SINGLE y 1.391 0.0100 1.391 0.0100 -WHU C24 C27 DOUBLE y 1.393 0.0100 1.393 0.0100 -WHU C24 C25 SINGLE n 1.441 0.0104 1.441 0.0104 -WHU C25 N26 TRIPLE n 1.149 0.0200 1.149 0.0200 -WHU C28 F29 SINGLE n 1.348 0.0100 1.348 0.0100 -WHU N01 H011 SINGLE n 1.016 0.0100 0.874 0.0194 -WHU N01 H012 SINGLE n 1.016 0.0100 0.874 0.0194 -WHU N07 H07 SINGLE n 1.016 0.0100 0.880 0.0200 -WHU N10 H10 SINGLE n 1.016 0.0100 0.871 0.0122 -WHU C11 H111 SINGLE n 1.089 0.0100 0.980 0.0169 -WHU C11 H112 SINGLE n 1.089 0.0100 0.980 0.0169 -WHU C13 H13 SINGLE n 1.082 0.0130 0.943 0.0173 -WHU C14 H14 SINGLE n 1.082 0.0130 0.940 0.0149 -WHU C20 H20 SINGLE n 1.082 0.0130 0.947 0.0100 -WHU C23 H23 SINGLE n 1.082 0.0130 0.938 0.0130 -WHU C27 H27 SINGLE n 1.082 0.0130 0.940 0.0117 +WHU N01 C02 SINGLE n 1.359 0.0136 1.359 0.0136 +WHU C02 N03 DOUBLE y 1.351 0.0200 1.351 0.0200 +WHU C02 N07 SINGLE y 1.351 0.0155 1.351 0.0155 +WHU N03 C04 SINGLE y 1.356 0.0200 1.356 0.0200 +WHU C04 CL SINGLE n 1.716 0.0100 1.716 0.0100 +WHU C04 C06 DOUBLE y 1.384 0.0200 1.384 0.0200 +WHU C06 N07 SINGLE y 1.375 0.0118 1.375 0.0118 +WHU C06 C08 SINGLE n 1.466 0.0104 1.466 0.0104 +WHU C08 O09 DOUBLE n 1.232 0.0107 1.232 0.0107 +WHU C08 N10 SINGLE n 1.337 0.0100 1.337 0.0100 +WHU N10 C11 SINGLE n 1.457 0.0100 1.457 0.0100 +WHU C11 C12 SINGLE n 1.508 0.0100 1.508 0.0100 +WHU C12 C13 DOUBLE y 1.387 0.0126 1.387 0.0126 +WHU C12 C28 SINGLE y 1.390 0.0130 1.390 0.0130 +WHU C13 C14 SINGLE y 1.385 0.0122 1.385 0.0122 +WHU C14 C15 DOUBLE y 1.379 0.0118 1.379 0.0118 +WHU C15 BR SINGLE n 1.892 0.0103 1.892 0.0103 +WHU C15 C17 SINGLE y 1.391 0.0148 1.391 0.0148 +WHU C17 O18 SINGLE n 1.390 0.0161 1.390 0.0161 +WHU C17 C28 DOUBLE y 1.391 0.0151 1.391 0.0151 +WHU O18 C19 SINGLE n 1.391 0.0148 1.391 0.0148 +WHU C19 C20 DOUBLE y 1.386 0.0100 1.386 0.0100 +WHU C19 C27 SINGLE y 1.384 0.0100 1.384 0.0100 +WHU C20 C21 SINGLE y 1.379 0.0100 1.379 0.0100 +WHU C21 CL2 SINGLE n 1.741 0.0122 1.741 0.0122 +WHU C21 C23 DOUBLE y 1.380 0.0100 1.380 0.0100 +WHU C23 C24 SINGLE y 1.391 0.0100 1.391 0.0100 +WHU C24 C27 DOUBLE y 1.391 0.0115 1.391 0.0115 +WHU C24 C25 SINGLE n 1.441 0.0105 1.441 0.0105 +WHU C25 N26 TRIPLE n 1.143 0.0104 1.143 0.0104 +WHU C28 F29 SINGLE n 1.353 0.0100 1.353 0.0100 +WHU N01 H011 SINGLE n 1.013 0.0120 0.878 0.0200 +WHU N01 H012 SINGLE n 1.013 0.0120 0.878 0.0200 +WHU N07 H07 SINGLE n 1.013 0.0120 0.887 0.0200 +WHU N10 H10 SINGLE n 1.013 0.0120 0.874 0.0194 +WHU C11 H111 SINGLE n 1.092 0.0100 0.981 0.0141 +WHU C11 H112 SINGLE n 1.092 0.0100 0.981 0.0141 +WHU C13 H13 SINGLE n 1.085 0.0150 0.944 0.0143 +WHU C14 H14 SINGLE n 1.085 0.0150 0.940 0.0154 +WHU C20 H20 SINGLE n 1.085 0.0150 0.940 0.0142 +WHU C23 H23 SINGLE n 1.085 0.0150 0.940 0.0158 +WHU C27 H27 SINGLE n 1.085 0.0150 0.944 0.0200 loop_ _chem_comp_angle.comp_id @@ -120,72 +166,72 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -WHU C02 N01 H011 119.586 1.87 -WHU C02 N01 H012 119.586 1.87 -WHU H011 N01 H012 120.828 2.45 -WHU N01 C02 N03 126.799 1.50 -WHU N01 C02 N07 123.520 1.50 -WHU N03 C02 N07 109.681 1.50 -WHU C02 N03 C04 105.951 1.50 -WHU N03 C04 CL 121.623 1.50 -WHU N03 C04 C06 110.904 1.50 -WHU CL C04 C06 127.473 1.50 -WHU C04 C06 N07 105.883 1.61 -WHU C04 C06 C08 131.182 3.00 -WHU N07 C06 C08 122.935 2.56 -WHU C02 N07 C06 107.581 2.04 -WHU C02 N07 H07 128.264 1.84 -WHU C06 N07 H07 124.155 2.32 -WHU C06 C08 O09 120.817 1.50 -WHU C06 C08 N10 116.721 1.50 -WHU O09 C08 N10 122.462 1.50 -WHU C08 N10 C11 121.706 1.50 -WHU C08 N10 H10 119.572 1.52 -WHU C11 N10 H10 118.721 1.76 -WHU N10 C11 C12 112.746 1.93 -WHU N10 C11 H111 108.967 1.50 -WHU N10 C11 H112 108.967 1.50 -WHU C12 C11 H111 109.005 1.50 -WHU C12 C11 H112 109.005 1.50 -WHU H111 C11 H112 107.860 1.50 -WHU C11 C12 C13 120.671 1.50 -WHU C11 C12 C28 121.822 1.50 -WHU C13 C12 C28 117.507 1.50 -WHU C12 C13 C14 120.966 1.50 -WHU C12 C13 H13 119.736 1.50 -WHU C14 C13 H13 119.297 1.50 -WHU C13 C14 C15 119.467 1.50 -WHU C13 C14 H14 120.506 1.50 -WHU C15 C14 H14 120.023 1.50 -WHU C14 C15 BR 119.682 1.50 -WHU C14 C15 C17 121.642 1.50 -WHU BR C15 C17 118.673 1.50 -WHU C15 C17 O18 119.495 3.00 -WHU C15 C17 C28 120.039 1.50 -WHU O18 C17 C28 120.466 1.75 -WHU C17 O18 C19 118.469 2.57 -WHU O18 C19 C20 120.425 3.00 -WHU O18 C19 C27 119.360 3.00 -WHU C20 C19 C27 120.215 1.50 -WHU C19 C20 C21 119.681 1.50 -WHU C19 C20 H20 119.975 1.50 -WHU C21 C20 H20 120.344 1.50 -WHU C20 C21 CL2 119.177 1.50 -WHU C20 C21 C23 121.078 1.50 -WHU CL2 C21 C23 119.745 1.50 -WHU C21 C23 C24 119.541 1.50 -WHU C21 C23 H23 120.009 1.50 -WHU C24 C23 H23 120.450 1.50 -WHU C23 C24 C27 119.359 1.50 -WHU C23 C24 C25 120.652 1.50 -WHU C27 C24 C25 119.989 1.50 -WHU C19 C27 C24 120.125 1.50 -WHU C19 C27 H27 119.808 1.50 -WHU C24 C27 H27 120.067 1.50 -WHU C24 C25 N26 177.968 1.50 -WHU C12 C28 C17 120.382 1.50 -WHU C12 C28 F29 119.907 1.50 -WHU C17 C28 F29 119.711 1.50 +WHU C02 N01 H011 118.392 3.00 +WHU C02 N01 H012 118.392 3.00 +WHU H011 N01 H012 123.216 3.00 +WHU N01 C02 N03 126.386 1.50 +WHU N01 C02 N07 122.681 1.61 +WHU N03 C02 N07 110.934 1.50 +WHU C02 N03 C04 106.033 1.50 +WHU N03 C04 CL 121.621 1.50 +WHU N03 C04 C06 110.990 1.50 +WHU CL C04 C06 127.390 1.50 +WHU C04 C06 N07 104.500 1.50 +WHU C04 C06 C08 132.070 3.00 +WHU N07 C06 C08 123.430 3.00 +WHU C02 N07 C06 107.544 1.50 +WHU C02 N07 H07 126.976 1.50 +WHU C06 N07 H07 125.480 3.00 +WHU C06 C08 O09 120.956 2.26 +WHU C06 C08 N10 116.525 1.96 +WHU O09 C08 N10 122.520 1.50 +WHU C08 N10 C11 122.269 1.50 +WHU C08 N10 H10 118.899 2.25 +WHU C11 N10 H10 118.831 1.50 +WHU N10 C11 C12 112.895 3.00 +WHU N10 C11 H111 108.962 1.50 +WHU N10 C11 H112 108.962 1.50 +WHU C12 C11 H111 108.689 1.50 +WHU C12 C11 H112 108.689 1.50 +WHU H111 C11 H112 107.905 1.50 +WHU C11 C12 C13 120.621 3.00 +WHU C11 C12 C28 121.820 2.53 +WHU C13 C12 C28 117.559 1.50 +WHU C12 C13 C14 120.961 1.50 +WHU C12 C13 H13 119.621 1.50 +WHU C14 C13 H13 119.418 1.50 +WHU C13 C14 C15 119.479 1.50 +WHU C13 C14 H14 120.450 1.50 +WHU C15 C14 H14 120.071 1.50 +WHU C14 C15 BR 119.581 1.50 +WHU C14 C15 C17 121.565 1.50 +WHU BR C15 C17 118.854 1.50 +WHU C15 C17 O18 119.617 3.00 +WHU C15 C17 C28 119.996 1.78 +WHU O18 C17 C28 120.387 3.00 +WHU C17 O18 C19 118.073 3.00 +WHU O18 C19 C20 120.159 3.00 +WHU O18 C19 C27 119.806 3.00 +WHU C20 C19 C27 120.036 1.50 +WHU C19 C20 C21 119.343 1.50 +WHU C19 C20 H20 120.455 1.50 +WHU C21 C20 H20 120.202 1.50 +WHU C20 C21 CL2 118.443 1.50 +WHU C20 C21 C23 122.488 1.50 +WHU CL2 C21 C23 119.069 1.50 +WHU C21 C23 C24 119.127 1.50 +WHU C21 C23 H23 120.062 1.50 +WHU C24 C23 H23 120.810 1.50 +WHU C23 C24 C27 119.204 1.50 +WHU C23 C24 C25 120.547 1.50 +WHU C27 C24 C25 120.249 1.50 +WHU C19 C27 C24 119.801 1.50 +WHU C19 C27 H27 120.053 1.50 +WHU C24 C27 H27 120.145 1.50 +WHU C24 C25 N26 180.000 3.00 +WHU C12 C28 C17 120.440 1.50 +WHU C12 C28 F29 120.043 2.30 +WHU C17 C28 F29 119.516 1.50 loop_ _chem_comp_tor.comp_id @@ -197,82 +243,104 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -WHU sp2_sp2_3 N03 C02 N01 H011 0.000 5.0 2 -WHU sp2_sp3_8 C13 C12 C11 N10 -90.000 10.0 6 -WHU const_15 C11 C12 C13 C14 180.000 10.0 2 -WHU const_60 C11 C12 C28 F29 0.000 10.0 2 -WHU const_17 C12 C13 C14 C15 0.000 10.0 2 -WHU const_22 C13 C14 C15 BR 180.000 10.0 2 -WHU const_28 BR C15 C17 O18 0.000 10.0 2 -WHU sp2_sp2_13 C15 C17 O18 C19 180.000 5.0 2 -WHU const_32 O18 C17 C28 F29 0.000 10.0 2 -WHU sp2_sp2_15 C20 C19 O18 C17 180.000 5.0 2 -WHU const_35 O18 C19 C20 C21 180.000 10.0 2 -WHU const_63 O18 C19 C27 C24 180.000 10.0 2 -WHU const_38 C19 C20 C21 CL2 180.000 10.0 2 -WHU const_sp2_sp2_2 N01 C02 N03 C04 180.000 5.0 2 -WHU const_55 N01 C02 N07 C06 180.000 10.0 2 -WHU const_43 CL2 C21 C23 C24 180.000 10.0 2 -WHU const_46 C21 C23 C24 C25 180.000 10.0 2 -WHU const_51 C25 C24 C27 C19 180.000 10.0 2 -WHU other_tor_1 N26 C25 C24 C23 90.000 10.0 1 -WHU const_sp2_sp2_4 CL C04 N03 C02 180.000 5.0 2 -WHU const_sp2_sp2_8 CL C04 C06 C08 0.000 5.0 2 -WHU const_11 C08 C06 N07 C02 180.000 10.0 2 -WHU sp2_sp2_6 C04 C06 C08 O09 0.000 5.0 2 -WHU sp2_sp2_11 O09 C08 N10 C11 0.000 5.0 2 -WHU sp2_sp3_2 C08 N10 C11 C12 120.000 10.0 6 +WHU sp2_sp2_1 N03 C02 N01 H011 0.000 5.0 2 +WHU sp2_sp3_1 C13 C12 C11 N10 -90.000 20.0 6 +WHU const_0 C11 C12 C13 C14 180.000 0.0 1 +WHU const_1 C11 C12 C28 F29 0.000 0.0 1 +WHU const_2 C12 C13 C14 C15 0.000 0.0 1 +WHU const_3 C13 C14 C15 BR 180.000 0.0 1 +WHU const_4 BR C15 C17 O18 0.000 0.0 1 +WHU sp2_sp2_2 C15 C17 O18 C19 180.000 5.0 2 +WHU const_5 O18 C17 C28 F29 0.000 0.0 1 +WHU sp2_sp2_3 C20 C19 O18 C17 180.000 5.0 2 +WHU const_6 O18 C19 C20 C21 180.000 0.0 1 +WHU const_7 O18 C19 C27 C24 180.000 0.0 1 +WHU const_8 C19 C20 C21 CL2 180.000 0.0 1 +WHU const_9 N01 C02 N03 C04 180.000 0.0 1 +WHU const_10 N01 C02 N07 C06 180.000 0.0 1 +WHU const_11 CL2 C21 C23 C24 180.000 0.0 1 +WHU const_12 C21 C23 C24 C25 180.000 0.0 1 +WHU const_13 C25 C24 C27 C19 180.000 0.0 1 +WHU const_14 CL C04 N03 C02 180.000 0.0 1 +WHU const_15 CL C04 C06 C08 0.000 0.0 1 +WHU const_16 C08 C06 N07 C02 180.000 0.0 1 +WHU sp2_sp2_4 C04 C06 C08 O09 0.000 5.0 2 +WHU sp2_sp2_5 O09 C08 N10 C11 0.000 5.0 2 +WHU sp2_sp3_2 C08 N10 C11 C12 120.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -WHU plan-1 BR 0.020 -WHU plan-1 C11 0.020 -WHU plan-1 C12 0.020 -WHU plan-1 C13 0.020 -WHU plan-1 C14 0.020 -WHU plan-1 C15 0.020 -WHU plan-1 C17 0.020 -WHU plan-1 C28 0.020 -WHU plan-1 F29 0.020 -WHU plan-1 H13 0.020 -WHU plan-1 H14 0.020 -WHU plan-1 O18 0.020 -WHU plan-2 C19 0.020 -WHU plan-2 C20 0.020 -WHU plan-2 C21 0.020 -WHU plan-2 C23 0.020 -WHU plan-2 C24 0.020 -WHU plan-2 C25 0.020 -WHU plan-2 C27 0.020 -WHU plan-2 CL2 0.020 -WHU plan-2 H20 0.020 -WHU plan-2 H23 0.020 -WHU plan-2 H27 0.020 -WHU plan-2 O18 0.020 -WHU plan-3 C02 0.020 -WHU plan-3 C04 0.020 -WHU plan-3 C06 0.020 -WHU plan-3 C08 0.020 -WHU plan-3 CL 0.020 -WHU plan-3 H07 0.020 -WHU plan-3 N01 0.020 -WHU plan-3 N03 0.020 -WHU plan-3 N07 0.020 -WHU plan-4 C02 0.020 +WHU plan-1 BR 0.020 +WHU plan-1 C11 0.020 +WHU plan-1 C12 0.020 +WHU plan-1 C13 0.020 +WHU plan-1 C14 0.020 +WHU plan-1 C15 0.020 +WHU plan-1 C17 0.020 +WHU plan-1 C28 0.020 +WHU plan-1 F29 0.020 +WHU plan-1 H13 0.020 +WHU plan-1 H14 0.020 +WHU plan-1 O18 0.020 +WHU plan-2 C19 0.020 +WHU plan-2 C20 0.020 +WHU plan-2 C21 0.020 +WHU plan-2 C23 0.020 +WHU plan-2 C24 0.020 +WHU plan-2 C25 0.020 +WHU plan-2 C27 0.020 +WHU plan-2 CL2 0.020 +WHU plan-2 H20 0.020 +WHU plan-2 H23 0.020 +WHU plan-2 H27 0.020 +WHU plan-2 O18 0.020 +WHU plan-3 C02 0.020 +WHU plan-3 C04 0.020 +WHU plan-3 C06 0.020 +WHU plan-3 C08 0.020 +WHU plan-3 CL 0.020 +WHU plan-3 H07 0.020 +WHU plan-3 N01 0.020 +WHU plan-3 N03 0.020 +WHU plan-3 N07 0.020 +WHU plan-4 C02 0.020 WHU plan-4 H011 0.020 WHU plan-4 H012 0.020 -WHU plan-4 N01 0.020 -WHU plan-5 C06 0.020 -WHU plan-5 C08 0.020 -WHU plan-5 N10 0.020 -WHU plan-5 O09 0.020 -WHU plan-6 C08 0.020 -WHU plan-6 C11 0.020 -WHU plan-6 H10 0.020 -WHU plan-6 N10 0.020 +WHU plan-4 N01 0.020 +WHU plan-5 C06 0.020 +WHU plan-5 C08 0.020 +WHU plan-5 N10 0.020 +WHU plan-5 O09 0.020 +WHU plan-6 C08 0.020 +WHU plan-6 C11 0.020 +WHU plan-6 H10 0.020 +WHU plan-6 N10 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +WHU ring-1 C12 YES +WHU ring-1 C13 YES +WHU ring-1 C14 YES +WHU ring-1 C15 YES +WHU ring-1 C17 YES +WHU ring-1 C28 YES +WHU ring-2 C19 YES +WHU ring-2 C20 YES +WHU ring-2 C21 YES +WHU ring-2 C23 YES +WHU ring-2 C24 YES +WHU ring-2 C27 YES +WHU ring-3 C02 YES +WHU ring-3 N03 YES +WHU ring-3 C04 YES +WHU ring-3 C06 YES +WHU ring-3 N07 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -280,20 +348,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -WHU SMILES ACDLabs 12.01 O=C(c1c(Cl)nc(N)n1)NCc3ccc(Br)c(Oc2cc(C#N)cc(Cl)c2)c3F -WHU InChI InChI 1.03 InChI=1S/C18H11BrCl2FN5O2/c19-12-2-1-9(7-25-17(28)14-16(21)27-18(24)26-14)13(22)15(12)29-11-4-8(6-23)3-10(20)5-11/h1-5H,7H2,(H,25,28)(H3,24,26,27) -WHU InChIKey InChI 1.03 IZRLYEGHBQTAFO-UHFFFAOYSA-N -WHU SMILES_CANONICAL CACTVS 3.385 Nc1[nH]c(c(Cl)n1)C(=O)NCc2ccc(Br)c(Oc3cc(Cl)cc(c3)C#N)c2F -WHU SMILES CACTVS 3.385 Nc1[nH]c(c(Cl)n1)C(=O)NCc2ccc(Br)c(Oc3cc(Cl)cc(c3)C#N)c2F -WHU SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cc(c(c(c1CNC(=O)c2c(nc([nH]2)N)Cl)F)Oc3cc(cc(c3)Cl)C#N)Br -WHU SMILES "OpenEye OEToolkits" 1.9.2 c1cc(c(c(c1CNC(=O)c2c(nc([nH]2)N)Cl)F)Oc3cc(cc(c3)Cl)C#N)Br +WHU SMILES ACDLabs 12.01 "O=C(c1c(Cl)nc(N)n1)NCc3ccc(Br)c(Oc2cc(C#N)cc(Cl)c2)c3F" +WHU InChI InChI 1.03 "InChI=1S/C18H11BrCl2FN5O2/c19-12-2-1-9(7-25-17(28)14-16(21)27-18(24)26-14)13(22)15(12)29-11-4-8(6-23)3-10(20)5-11/h1-5H,7H2,(H,25,28)(H3,24,26,27)" +WHU InChIKey InChI 1.03 IZRLYEGHBQTAFO-UHFFFAOYSA-N +WHU SMILES_CANONICAL CACTVS 3.385 "Nc1[nH]c(c(Cl)n1)C(=O)NCc2ccc(Br)c(Oc3cc(Cl)cc(c3)C#N)c2F" +WHU SMILES CACTVS 3.385 "Nc1[nH]c(c(Cl)n1)C(=O)NCc2ccc(Br)c(Oc3cc(Cl)cc(c3)C#N)c2F" +WHU SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(c(c1CNC(=O)c2c(nc([nH]2)N)Cl)F)Oc3cc(cc(c3)Cl)C#N)Br" +WHU SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(c(c1CNC(=O)c2c(nc([nH]2)N)Cl)F)Oc3cc(cc(c3)Cl)C#N)Br" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -WHU acedrg 243 "dictionary generator" -WHU acedrg_database 11 "data source" -WHU rdkit 2017.03.2 "Chemoinformatics tool" -WHU refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WHU acedrg 326 "dictionary generator" +WHU acedrg_database 12 "data source" +WHU rdkit 2023.03.3 "Chemoinformatics tool" +WHU servalcat 0.4.120 'optimization tool' diff --git a/w/WHY.cif b/w/WHY.cif index 28bbd59d9..96cfc4983 100644 --- a/w/WHY.cif +++ b/w/WHY.cif @@ -7,77 +7,107 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -WHY WHY 4-[(dimethylamino)methyl]benzonitrile NON-POLYMER 24 12 . +WHY WHY "4-[(dimethylamino)methyl]benzonitrile" NON-POLYMER 24 12 . data_comp_WHY loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WHY N1 N NSP 0 15.773 4.796 -18.821 -WHY C4 C CR16 0 18.501 7.147 -21.983 -WHY C5 C CR16 0 17.473 6.595 -21.259 -WHY C6 C CR6 0 17.752 5.812 -20.146 -WHY C7 C CSP 0 16.677 5.230 -19.384 -WHY C8 C CR16 0 19.071 5.592 -19.769 -WHY N N NT 0 21.782 6.575 -23.152 -WHY C C CH3 0 22.995 7.205 -23.677 -WHY C1 C CH3 0 21.037 5.934 -24.240 -WHY C2 C CH2 0 20.954 7.551 -22.425 -WHY C3 C CR6 0 19.828 6.940 -21.623 -WHY C9 C CR16 0 20.098 6.156 -20.508 -WHY H8 H H 0 18.302 7.677 -22.737 -WHY H9 H H 0 16.582 6.748 -21.521 -WHY H10 H H 0 19.269 5.063 -19.016 -WHY H1 H H 0 22.749 7.888 -24.332 -WHY H2 H H 0 23.556 6.530 -24.107 -WHY H H H 0 23.493 7.620 -22.947 -WHY H4 H H 0 20.628 6.617 -24.805 -WHY H3 H H 0 20.340 5.360 -23.868 -WHY H5 H H 0 21.643 5.389 -24.779 -WHY H7 H H 0 20.576 8.189 -23.067 -WHY H6 H H 0 21.526 8.059 -21.810 -WHY H11 H H 0 20.993 6.006 -20.251 +WHY N1 N1 N NSP 0 5.635 0.521 0.263 +WHY C4 C1 C CR16 0 1.100 -1.007 0.620 +WHY C5 C2 C CR16 0 2.442 -0.780 0.793 +WHY C6 C3 C CR6 0 3.109 0.089 -0.057 +WHY C7 C4 C CSP 0 4.517 0.330 0.122 +WHY C8 C5 C CR16 0 2.421 0.724 -1.077 +WHY N N2 N N30 0 -1.926 -0.036 0.522 +WHY C C6 C CH3 0 -2.998 -0.942 1.007 +WHY C1 C7 C CH3 0 -2.456 1.301 0.151 +WHY C2 C8 C CH2 0 -1.092 -0.649 -0.569 +WHY C3 C9 C CR6 0 0.390 -0.381 -0.396 +WHY C9 C10 C CR16 0 1.069 0.487 -1.241 +WHY H8 H8 H H 0 0.651 -1.600 1.202 +WHY H9 H9 H H 0 2.906 -1.215 1.489 +WHY H10 H10 H H 0 2.869 1.316 -1.659 +WHY H1 H1 H H 0 -3.473 -0.524 1.751 +WHY H2 H2 H H 0 -2.605 -1.780 1.317 +WHY H H H H 0 -3.630 -1.131 0.285 +WHY H4 H4 H H 0 -1.721 1.883 -0.122 +WHY H3 H3 H H 0 -2.908 1.703 0.918 +WHY H5 H5 H H 0 -3.090 1.217 -0.589 +WHY H7 H7 H H 0 -1.386 -0.300 -1.454 +WHY H6 H6 H H 0 -1.228 -1.633 -0.583 +WHY H11 H11 H H 0 0.602 0.921 -1.937 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WHY N1 N(CC[6a]) +WHY C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +WHY C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +WHY C6 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +WHY C7 C(C[6a]C[6a]2)(N) +WHY C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +WHY N N(CC[6a]HH)(CH3)2 +WHY C C(NCC)(H)3 +WHY C1 C(NCC)(H)3 +WHY C2 C(C[6a]C[6a]2)(NCC)(H)2 +WHY C3 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +WHY C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +WHY H8 H(C[6a]C[6a]2) +WHY H9 H(C[6a]C[6a]2) +WHY H10 H(C[6a]C[6a]2) +WHY H1 H(CHHN) +WHY H2 H(CHHN) +WHY H H(CHHN) +WHY H4 H(CHHN) +WHY H3 H(CHHN) +WHY H5 H(CHHN) +WHY H7 H(CC[6a]HN) +WHY H6 H(CC[6a]HN) +WHY H11 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WHY N C SINGLE n 1.461 0.0111 1.461 0.0111 -WHY N C1 SINGLE n 1.461 0.0111 1.461 0.0111 -WHY N C2 SINGLE n 1.464 0.0138 1.464 0.0138 -WHY C2 C3 SINGLE n 1.510 0.0100 1.510 0.0100 -WHY C4 C3 DOUBLE y 1.386 0.0100 1.386 0.0100 -WHY C4 C5 SINGLE y 1.369 0.0100 1.369 0.0100 -WHY C5 C6 DOUBLE y 1.386 0.0100 1.386 0.0100 -WHY C6 C7 SINGLE n 1.441 0.0112 1.441 0.0112 -WHY N1 C7 TRIPLE n 1.149 0.0200 1.149 0.0200 -WHY C6 C8 SINGLE y 1.386 0.0100 1.386 0.0100 -WHY C8 C9 DOUBLE y 1.383 0.0100 1.383 0.0100 -WHY C3 C9 SINGLE y 1.386 0.0100 1.386 0.0100 -WHY C4 H8 SINGLE n 1.082 0.0130 0.943 0.0173 -WHY C5 H9 SINGLE n 1.082 0.0130 0.941 0.0168 -WHY C8 H10 SINGLE n 1.082 0.0130 0.941 0.0168 -WHY C H1 SINGLE n 1.089 0.0100 0.977 0.0113 -WHY C H2 SINGLE n 1.089 0.0100 0.977 0.0113 -WHY C H SINGLE n 1.089 0.0100 0.977 0.0113 -WHY C1 H4 SINGLE n 1.089 0.0100 0.977 0.0113 -WHY C1 H3 SINGLE n 1.089 0.0100 0.977 0.0113 -WHY C1 H5 SINGLE n 1.089 0.0100 0.977 0.0113 -WHY C2 H7 SINGLE n 1.089 0.0100 0.981 0.0172 -WHY C2 H6 SINGLE n 1.089 0.0100 0.981 0.0172 -WHY C9 H11 SINGLE n 1.082 0.0130 0.943 0.0173 +WHY N C SINGLE n 1.459 0.0155 1.459 0.0155 +WHY N C1 SINGLE n 1.459 0.0155 1.459 0.0155 +WHY N C2 SINGLE n 1.462 0.0187 1.462 0.0187 +WHY C2 C3 SINGLE n 1.513 0.0116 1.513 0.0116 +WHY C4 C3 DOUBLE y 1.388 0.0100 1.388 0.0100 +WHY C4 C5 SINGLE y 1.372 0.0100 1.372 0.0100 +WHY C5 C6 DOUBLE y 1.386 0.0113 1.386 0.0113 +WHY C6 C7 SINGLE n 1.440 0.0107 1.440 0.0107 +WHY N1 C7 TRIPLE n 1.143 0.0104 1.143 0.0104 +WHY C6 C8 SINGLE y 1.386 0.0113 1.386 0.0113 +WHY C8 C9 DOUBLE y 1.382 0.0100 1.382 0.0100 +WHY C3 C9 SINGLE y 1.388 0.0100 1.388 0.0100 +WHY C4 H8 SINGLE n 1.085 0.0150 0.944 0.0143 +WHY C5 H9 SINGLE n 1.085 0.0150 0.943 0.0163 +WHY C8 H10 SINGLE n 1.085 0.0150 0.943 0.0163 +WHY C H1 SINGLE n 1.092 0.0100 0.974 0.0200 +WHY C H2 SINGLE n 1.092 0.0100 0.974 0.0200 +WHY C H SINGLE n 1.092 0.0100 0.974 0.0200 +WHY C1 H4 SINGLE n 1.092 0.0100 0.974 0.0200 +WHY C1 H3 SINGLE n 1.092 0.0100 0.974 0.0200 +WHY C1 H5 SINGLE n 1.092 0.0100 0.974 0.0200 +WHY C2 H7 SINGLE n 1.092 0.0100 0.991 0.0200 +WHY C2 H6 SINGLE n 1.092 0.0100 0.991 0.0200 +WHY C9 H11 SINGLE n 1.085 0.0150 0.944 0.0143 loop_ _chem_comp_angle.comp_id @@ -86,46 +116,46 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -WHY C3 C4 C5 120.926 1.50 -WHY C3 C4 H8 119.523 1.50 -WHY C5 C4 H8 119.551 1.50 -WHY C4 C5 C6 119.789 1.50 -WHY C4 C5 H9 119.843 1.50 -WHY C6 C5 H9 120.368 1.50 -WHY C5 C6 C7 119.971 1.50 -WHY C5 C6 C8 120.058 1.50 -WHY C7 C6 C8 119.971 1.50 -WHY C6 C7 N1 177.968 1.50 -WHY C6 C8 C9 119.789 1.50 -WHY C6 C8 H10 120.368 1.50 -WHY C9 C8 H10 119.843 1.50 -WHY C N C1 109.961 1.50 -WHY C N C2 110.748 1.50 -WHY C1 N C2 110.748 1.50 -WHY N C H1 109.500 1.50 -WHY N C H2 109.500 1.50 -WHY N C H 109.500 1.50 -WHY H1 C H2 109.408 1.50 -WHY H1 C H 109.408 1.50 -WHY H2 C H 109.408 1.50 -WHY N C1 H4 109.500 1.50 -WHY N C1 H3 109.500 1.50 -WHY N C1 H5 109.500 1.50 -WHY H4 C1 H3 109.408 1.50 -WHY H4 C1 H5 109.408 1.50 -WHY H3 C1 H5 109.408 1.50 -WHY N C2 C3 113.924 1.71 -WHY N C2 H7 109.202 1.50 -WHY N C2 H6 109.202 1.50 -WHY C3 C2 H7 108.961 1.50 -WHY C3 C2 H6 108.961 1.50 -WHY H7 C2 H6 107.928 1.50 -WHY C2 C3 C4 120.744 1.50 -WHY C2 C3 C9 120.744 1.50 -WHY C4 C3 C9 118.513 1.50 -WHY C8 C9 C3 120.926 1.50 -WHY C8 C9 H11 119.551 1.50 -WHY C3 C9 H11 119.523 1.50 +WHY C3 C4 C5 120.913 1.50 +WHY C3 C4 H8 119.530 1.50 +WHY C5 C4 H8 119.557 1.50 +WHY C4 C5 C6 119.763 1.50 +WHY C4 C5 H9 119.880 1.50 +WHY C6 C5 H9 120.357 1.50 +WHY C5 C6 C7 119.957 1.50 +WHY C5 C6 C8 120.087 1.50 +WHY C7 C6 C8 119.957 1.50 +WHY C6 C7 N1 180.000 3.00 +WHY C6 C8 C9 119.763 1.50 +WHY C6 C8 H10 120.357 1.50 +WHY C9 C8 H10 119.880 1.50 +WHY C N C1 110.024 1.50 +WHY C N C2 110.793 1.50 +WHY C1 N C2 110.793 1.50 +WHY N C H1 109.500 1.50 +WHY N C H2 109.500 1.50 +WHY N C H 109.500 1.50 +WHY H1 C H2 109.430 1.62 +WHY H1 C H 109.430 1.62 +WHY H2 C H 109.430 1.62 +WHY N C1 H4 109.500 1.50 +WHY N C1 H3 109.500 1.50 +WHY N C1 H5 109.500 1.50 +WHY H4 C1 H3 109.430 1.62 +WHY H4 C1 H5 109.430 1.62 +WHY H3 C1 H5 109.430 1.62 +WHY N C2 C3 113.360 1.50 +WHY N C2 H7 109.072 1.50 +WHY N C2 H6 109.072 1.50 +WHY C3 C2 H7 108.995 1.50 +WHY C3 C2 H6 108.995 1.50 +WHY H7 C2 H6 107.886 1.50 +WHY C2 C3 C4 120.719 1.50 +WHY C2 C3 C9 120.719 1.50 +WHY C4 C3 C9 118.562 1.50 +WHY C8 C9 C3 120.913 1.50 +WHY C8 C9 H11 119.557 1.50 +WHY C3 C9 H11 119.530 1.50 loop_ _chem_comp_tor.comp_id @@ -137,17 +167,16 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -WHY const_sp2_sp2_7 C2 C3 C9 C8 180.000 5.0 2 -WHY const_sp2_sp2_3 C2 C3 C4 C5 180.000 5.0 2 -WHY const_21 C3 C4 C5 C6 0.000 10.0 2 -WHY const_18 C4 C5 C6 C7 180.000 10.0 2 -WHY other_tor_1 N1 C7 C6 C5 90.000 10.0 1 -WHY const_15 C7 C6 C8 C9 180.000 10.0 2 -WHY const_sp2_sp2_9 C6 C8 C9 C3 0.000 5.0 2 -WHY sp3_sp3_2 H1 C N C1 -60.000 10.0 3 -WHY sp3_sp3_7 H4 C1 N C 180.000 10.0 3 -WHY sp3_sp3_14 C3 C2 N C -60.000 10.0 3 -WHY sp2_sp3_2 C4 C3 C2 N -90.000 10.0 6 +WHY const_0 C2 C3 C9 C8 180.000 0.0 1 +WHY const_1 C2 C3 C4 C5 180.000 0.0 1 +WHY const_2 C3 C4 C5 C6 0.000 0.0 1 +WHY const_3 C4 C5 C6 C7 180.000 0.0 1 +WHY const_4 C7 C6 C8 C9 180.000 0.0 1 +WHY const_5 C6 C8 C9 C3 0.000 0.0 1 +WHY sp3_sp3_1 H1 C N C1 -60.000 10.0 3 +WHY sp3_sp3_2 H4 C1 N C 180.000 10.0 3 +WHY sp3_sp3_3 C3 C2 N C -60.000 10.0 3 +WHY sp2_sp3_1 C4 C3 C2 N -90.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -164,18 +193,30 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -WHY plan-1 C2 0.020 -WHY plan-1 C3 0.020 -WHY plan-1 C4 0.020 -WHY plan-1 C5 0.020 -WHY plan-1 C6 0.020 -WHY plan-1 C7 0.020 -WHY plan-1 C8 0.020 -WHY plan-1 C9 0.020 +WHY plan-1 C2 0.020 +WHY plan-1 C3 0.020 +WHY plan-1 C4 0.020 +WHY plan-1 C5 0.020 +WHY plan-1 C6 0.020 +WHY plan-1 C7 0.020 +WHY plan-1 C8 0.020 +WHY plan-1 C9 0.020 WHY plan-1 H10 0.020 WHY plan-1 H11 0.020 -WHY plan-1 H8 0.020 -WHY plan-1 H9 0.020 +WHY plan-1 H8 0.020 +WHY plan-1 H9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +WHY ring-1 C4 YES +WHY ring-1 C5 YES +WHY ring-1 C6 YES +WHY ring-1 C8 YES +WHY ring-1 C3 YES +WHY ring-1 C9 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -183,20 +224,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -WHY SMILES ACDLabs 12.01 N#Cc1ccc(CN(C)C)cc1 -WHY InChI InChI 1.03 InChI=1S/C10H12N2/c1-12(2)8-10-5-3-9(7-11)4-6-10/h3-6H,8H2,1-2H3 -WHY InChIKey InChI 1.03 QCSOEUMGZOKXPJ-UHFFFAOYSA-N -WHY SMILES_CANONICAL CACTVS 3.385 CN(C)Cc1ccc(cc1)C#N -WHY SMILES CACTVS 3.385 CN(C)Cc1ccc(cc1)C#N -WHY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CN(C)Cc1ccc(cc1)C#N -WHY SMILES "OpenEye OEToolkits" 2.0.7 CN(C)Cc1ccc(cc1)C#N +WHY SMILES ACDLabs 12.01 "N#Cc1ccc(CN(C)C)cc1" +WHY InChI InChI 1.03 "InChI=1S/C10H12N2/c1-12(2)8-10-5-3-9(7-11)4-6-10/h3-6H,8H2,1-2H3" +WHY InChIKey InChI 1.03 QCSOEUMGZOKXPJ-UHFFFAOYSA-N +WHY SMILES_CANONICAL CACTVS 3.385 "CN(C)Cc1ccc(cc1)C#N" +WHY SMILES CACTVS 3.385 "CN(C)Cc1ccc(cc1)C#N" +WHY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)Cc1ccc(cc1)C#N" +WHY SMILES "OpenEye OEToolkits" 2.0.7 "CN(C)Cc1ccc(cc1)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -WHY acedrg 243 "dictionary generator" -WHY acedrg_database 11 "data source" -WHY rdkit 2017.03.2 "Chemoinformatics tool" -WHY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WHY acedrg 326 "dictionary generator" +WHY acedrg_database 12 "data source" +WHY rdkit 2023.03.3 "Chemoinformatics tool" +WHY servalcat 0.4.120 'optimization tool' diff --git a/w/WJV.cif b/w/WJV.cif index 62fe4249f..e1533dd4d 100644 --- a/w/WJV.cif +++ b/w/WJV.cif @@ -13,130 +13,189 @@ data_comp_WJV loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WJV C1 C CH3 0 19.223 -7.762 25.458 -WJV C11 C CH2 0 11.247 -5.166 23.800 -WJV C12 C CH2 0 10.169 -6.172 23.475 -WJV C14 C CH2 0 10.817 -7.105 21.321 -WJV C15 C CH2 0 9.581 -7.691 20.672 -WJV C16 C CT 0 9.535 -9.205 20.435 -WJV C17 C CH3 0 10.607 -9.626 19.424 -WJV C18 C CH3 0 9.774 -9.970 21.740 -WJV C19 C CH3 0 8.151 -9.589 19.889 -WJV C2 C CR5 0 18.108 -7.164 24.664 -WJV C20 C CSP 0 19.315 -6.928 22.429 -WJV C21 C CSP 0 20.286 -6.988 21.731 -WJV C22 C CR6 0 21.483 -6.991 20.930 -WJV C23 C CR16 0 22.702 -7.413 21.459 -WJV C24 C CR16 0 23.830 -7.396 20.648 -WJV C26 C CR16 0 22.639 -6.587 18.869 -WJV C27 C CR16 0 21.459 -6.569 19.602 -WJV C3 C CR5 0 18.207 -6.817 23.321 -WJV C5 C CR5 0 15.998 -6.388 24.400 -WJV C8 C C 0 13.697 -5.453 23.981 -WJV N10 N NH1 0 12.436 -5.765 24.370 -WJV N25 N NRD6 0 23.819 -6.992 19.366 -WJV N6 N NRD5 0 16.894 -6.925 25.248 -WJV N7 N NH1 0 14.705 -6.046 24.748 -WJV O13 O O2 0 10.736 -7.247 22.735 -WJV O9 O O 0 13.945 -4.667 23.057 -WJV S4 S S2 0 16.718 -6.195 22.890 -WJV H1 H H 0 18.909 -7.979 26.350 -WJV H2 H H 0 19.954 -7.127 25.521 -WJV H3 H H 0 19.536 -8.570 25.023 -WJV H4 H H 0 10.888 -4.513 24.440 -WJV H5 H H 0 11.480 -4.680 22.980 -WJV H6 H H 0 9.458 -5.741 22.952 -WJV H7 H H 0 9.774 -6.514 24.305 -WJV H8 H H 0 10.888 -6.154 21.086 -WJV H9 H H 0 11.620 -7.557 20.992 -WJV H10 H H 0 9.457 -7.254 19.802 -WJV H11 H H 0 8.804 -7.456 21.223 -WJV H12 H H 0 10.522 -9.087 18.618 -WJV H13 H H 0 10.495 -10.565 19.198 -WJV H14 H H 0 11.490 -9.495 19.808 -WJV H15 H H 0 9.187 -9.621 22.434 -WJV H16 H H 0 10.701 -9.864 22.018 -WJV H17 H H 0 9.585 -10.914 21.603 -WJV H18 H H 0 7.685 -8.793 19.579 -WJV H19 H H 0 7.624 -10.011 20.591 -WJV H20 H H 0 8.244 -10.211 19.146 -WJV H21 H H 0 22.762 -7.706 22.354 -WJV H22 H H 0 24.647 -7.682 21.013 -WJV H23 H H 0 22.612 -6.301 17.974 -WJV H24 H H 0 20.655 -6.275 19.206 -WJV H25 H H 0 12.328 -6.365 24.995 -WJV H26 H H 0 14.513 -6.221 25.588 +WJV C1 C1 C CH3 0 4.814 -1.488 -4.405 +WJV C11 C2 C CH2 0 -2.732 -1.695 -0.407 +WJV C12 C3 C CH2 0 -3.177 -0.280 -0.131 +WJV C14 C4 C CH2 0 -5.405 0.456 0.680 +WJV C15 C5 C CH2 0 -6.255 0.443 1.965 +WJV C16 C6 C CT 0 -6.241 1.712 2.913 +WJV C17 C7 C CH3 0 -6.816 2.980 2.235 +WJV C18 C8 C CH3 0 -4.818 2.018 3.446 +WJV C19 C9 C CH3 0 -7.137 1.386 4.134 +WJV C2 C10 C CR5 0 3.908 -1.387 -3.225 +WJV C20 C11 C CSP 0 5.611 -0.782 -1.430 +WJV C21 C12 C CSP 0 6.709 -0.539 -1.023 +WJV C22 C13 C CR6 0 8.028 -0.250 -0.547 +WJV C23 C14 C CR16 0 9.127 -0.295 -1.396 +WJV C24 C15 C CR16 0 10.380 -0.008 -0.890 +WJV C26 C16 C CR16 0 9.551 0.356 1.192 +WJV C27 C17 C CR16 0 8.259 0.086 0.781 +WJV C3 C18 C CR5 0 4.315 -1.070 -1.922 +WJV C5 C19 C CR5 0 1.897 -1.494 -2.271 +WJV C8 C20 C C 0 -0.337 -1.594 -1.102 +WJV N10 N1 N NH1 0 -1.655 -1.776 -1.398 +WJV N25 N2 N N20 0 10.608 0.315 0.382 +WJV N6 N3 N N20 0 2.554 -1.619 -3.391 +WJV N7 N4 N NH1 0 0.527 -1.679 -2.196 +WJV O13 O1 O O2 0 -4.197 -0.302 0.864 +WJV O9 O2 O O 0 0.060 -1.358 0.032 +WJV S4 S1 S S2 0 2.905 -1.080 -0.930 +WJV H1 H1 H H 0 4.436 -2.099 -5.054 +WJV H2 H2 H H 0 5.681 -1.816 -4.123 +WJV H3 H3 H H 0 4.919 -0.614 -4.810 +WJV H4 H4 H H 0 -3.498 -2.211 -0.732 +WJV H5 H5 H H 0 -2.434 -2.108 0.428 +WJV H6 H6 H H 0 -2.415 0.252 0.188 +WJV H7 H7 H H 0 -3.509 0.132 -0.961 +WJV H8 H8 H H 0 -5.179 1.380 0.432 +WJV H9 H9 H H 0 -5.925 0.064 -0.056 +WJV H10 H10 H H 0 -7.184 0.281 1.697 +WJV H11 H11 H H 0 -5.972 -0.332 2.497 +WJV H12 H12 H H 0 -6.860 3.716 2.877 +WJV H13 H13 H H 0 -7.713 2.796 1.896 +WJV H14 H14 H H 0 -6.245 3.246 1.489 +WJV H15 H15 H H 0 -4.854 2.733 4.111 +WJV H16 H16 H H 0 -4.240 2.300 2.713 +WJV H17 H17 H H 0 -4.438 1.219 3.859 +WJV H18 H18 H H 0 -6.794 0.599 4.600 +WJV H19 H19 H H 0 -8.051 1.203 3.839 +WJV H20 H20 H H 0 -7.150 2.141 4.755 +WJV H21 H21 H H 0 9.020 -0.518 -2.305 +WJV H22 H22 H H 0 11.119 -0.042 -1.477 +WJV H23 H23 H H 0 9.695 0.584 2.096 +WJV H24 H24 H H 0 7.546 0.130 1.395 +WJV H25 H25 H H 0 -1.872 -1.952 -2.224 +WJV H26 H26 H H 0 0.190 -1.876 -2.953 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WJV C1 C(C[5a]C[5a]N[5a])(H)3 +WJV C11 C(CHHO)(NCH)(H)2 +WJV C12 C(CHHN)(OC)(H)2 +WJV C14 C(CCHH)(OC)(H)2 +WJV C15 C(CHHO)(CC3)(H)2 +WJV C16 C(CCHH)(CH3)3 +WJV C17 C(CC3)(H)3 +WJV C18 C(CC3)(H)3 +WJV C19 C(CC3)(H)3 +WJV C2 C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3){1|N<3>} +WJV C20 C(C[5a]C[5a]S[5a])(CC[6a]) +WJV C21 C(C[6a]C[6a]2)(CC[5a]) +WJV C22 C[6a](C[6a]C[6a]H)2(CC){1|N<2>,2|H<1>} +WJV C23 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +WJV C24 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<2>,1|C<3>,1|H<1>} +WJV C26 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<2>,1|C<3>,1|H<1>} +WJV C27 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +WJV C3 C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CC){1|N<3>} +WJV C5 C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<2>,1|C<4>} +WJV C8 C(NC[5a]H)(NCH)(O) +WJV N10 N(CCHH)(CNO)(H) +WJV N25 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +WJV N6 N[5a](C[5a]C[5a]C)(C[5a]S[5a]N){1|C<2>} +WJV N7 N(C[5a]N[5a]S[5a])(CNO)(H) +WJV O13 O(CCHH)2 +WJV O9 O(CNN) +WJV S4 S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>} +WJV H1 H(CC[5a]HH) +WJV H2 H(CC[5a]HH) +WJV H3 H(CC[5a]HH) +WJV H4 H(CCHN) +WJV H5 H(CCHN) +WJV H6 H(CCHO) +WJV H7 H(CCHO) +WJV H8 H(CCHO) +WJV H9 H(CCHO) +WJV H10 H(CCCH) +WJV H11 H(CCCH) +WJV H12 H(CCHH) +WJV H13 H(CCHH) +WJV H14 H(CCHH) +WJV H15 H(CCHH) +WJV H16 H(CCHH) +WJV H17 H(CCHH) +WJV H18 H(CCHH) +WJV H19 H(CCHH) +WJV H20 H(CCHH) +WJV H21 H(C[6a]C[6a]2) +WJV H22 H(C[6a]C[6a]N[6a]) +WJV H23 H(C[6a]C[6a]N[6a]) +WJV H24 H(C[6a]C[6a]2) +WJV H25 H(NCC) +WJV H26 H(NC[5a]C) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WJV C26 C27 SINGLE y 1.386 0.0100 1.386 0.0100 -WJV C26 N25 DOUBLE y 1.335 0.0153 1.335 0.0153 -WJV C16 C17 SINGLE n 1.528 0.0126 1.528 0.0126 -WJV C22 C27 DOUBLE y 1.390 0.0100 1.390 0.0100 -WJV C24 N25 SINGLE y 1.335 0.0153 1.335 0.0153 -WJV C16 C19 SINGLE n 1.528 0.0126 1.528 0.0126 -WJV C15 C16 SINGLE n 1.528 0.0100 1.528 0.0100 -WJV C16 C18 SINGLE n 1.528 0.0126 1.528 0.0126 -WJV C23 C24 DOUBLE y 1.386 0.0100 1.386 0.0100 -WJV C14 C15 SINGLE n 1.501 0.0200 1.501 0.0200 -WJV C22 C23 SINGLE y 1.390 0.0100 1.390 0.0100 -WJV C21 C22 SINGLE n 1.440 0.0103 1.440 0.0103 -WJV C14 O13 SINGLE n 1.422 0.0111 1.422 0.0111 -WJV C20 C21 TRIPLE n 1.196 0.0144 1.196 0.0144 -WJV C20 C3 SINGLE n 1.425 0.0114 1.425 0.0114 -WJV C8 O9 DOUBLE n 1.235 0.0158 1.235 0.0158 -WJV C3 S4 SINGLE y 1.695 0.0200 1.695 0.0200 -WJV C5 S4 SINGLE y 1.695 0.0200 1.695 0.0200 -WJV C12 O13 SINGLE n 1.422 0.0113 1.422 0.0113 -WJV C11 C12 SINGLE n 1.509 0.0107 1.509 0.0107 -WJV C2 C3 DOUBLE y 1.385 0.0200 1.385 0.0200 -WJV C11 N10 SINGLE n 1.444 0.0100 1.444 0.0100 -WJV C8 N10 SINGLE n 1.344 0.0130 1.344 0.0130 -WJV C8 N7 SINGLE n 1.380 0.0200 1.380 0.0200 -WJV C5 N7 SINGLE n 1.367 0.0190 1.367 0.0190 -WJV C5 N6 DOUBLE y 1.335 0.0145 1.335 0.0145 -WJV C2 N6 SINGLE y 1.337 0.0200 1.337 0.0200 -WJV C1 C2 SINGLE n 1.494 0.0100 1.494 0.0100 -WJV C1 H1 SINGLE n 1.089 0.0100 0.970 0.0153 -WJV C1 H2 SINGLE n 1.089 0.0100 0.970 0.0153 -WJV C1 H3 SINGLE n 1.089 0.0100 0.970 0.0153 -WJV C11 H4 SINGLE n 1.089 0.0100 0.982 0.0177 -WJV C11 H5 SINGLE n 1.089 0.0100 0.982 0.0177 -WJV C12 H6 SINGLE n 1.089 0.0100 0.981 0.0174 -WJV C12 H7 SINGLE n 1.089 0.0100 0.981 0.0174 -WJV C14 H8 SINGLE n 1.089 0.0100 0.981 0.0174 -WJV C14 H9 SINGLE n 1.089 0.0100 0.981 0.0174 -WJV C15 H10 SINGLE n 1.089 0.0100 0.981 0.0160 -WJV C15 H11 SINGLE n 1.089 0.0100 0.981 0.0160 -WJV C17 H12 SINGLE n 1.089 0.0100 0.973 0.0146 -WJV C17 H13 SINGLE n 1.089 0.0100 0.973 0.0146 -WJV C17 H14 SINGLE n 1.089 0.0100 0.973 0.0146 -WJV C18 H15 SINGLE n 1.089 0.0100 0.973 0.0146 -WJV C18 H16 SINGLE n 1.089 0.0100 0.973 0.0146 -WJV C18 H17 SINGLE n 1.089 0.0100 0.973 0.0146 -WJV C19 H18 SINGLE n 1.089 0.0100 0.973 0.0146 -WJV C19 H19 SINGLE n 1.089 0.0100 0.973 0.0146 -WJV C19 H20 SINGLE n 1.089 0.0100 0.973 0.0146 -WJV C23 H21 SINGLE n 1.082 0.0130 0.943 0.0166 -WJV C24 H22 SINGLE n 1.082 0.0130 0.940 0.0100 -WJV C26 H23 SINGLE n 1.082 0.0130 0.940 0.0100 -WJV C27 H24 SINGLE n 1.082 0.0130 0.943 0.0166 -WJV N10 H25 SINGLE n 1.016 0.0100 0.872 0.0200 -WJV N7 H26 SINGLE n 1.016 0.0100 0.878 0.0200 +WJV C26 C27 SINGLE y 1.382 0.0100 1.382 0.0100 +WJV C26 N25 DOUBLE y 1.332 0.0167 1.332 0.0167 +WJV C16 C17 SINGLE n 1.531 0.0122 1.531 0.0122 +WJV C22 C27 DOUBLE y 1.389 0.0156 1.389 0.0156 +WJV C24 N25 SINGLE y 1.332 0.0167 1.332 0.0167 +WJV C16 C19 SINGLE n 1.531 0.0122 1.531 0.0122 +WJV C15 C16 SINGLE n 1.545 0.0156 1.545 0.0156 +WJV C16 C18 SINGLE n 1.531 0.0122 1.531 0.0122 +WJV C23 C24 DOUBLE y 1.382 0.0100 1.382 0.0100 +WJV C14 C15 SINGLE n 1.510 0.0200 1.510 0.0200 +WJV C22 C23 SINGLE y 1.389 0.0156 1.389 0.0156 +WJV C21 C22 SINGLE n 1.432 0.0100 1.432 0.0100 +WJV C14 O13 SINGLE n 1.430 0.0144 1.430 0.0144 +WJV C20 C21 TRIPLE n 1.196 0.0100 1.196 0.0100 +WJV C20 C3 SINGLE n 1.416 0.0100 1.416 0.0100 +WJV C8 O9 DOUBLE n 1.219 0.0160 1.219 0.0160 +WJV C3 S4 SINGLE y 1.730 0.0100 1.730 0.0100 +WJV C5 S4 SINGLE y 1.736 0.0150 1.736 0.0150 +WJV C12 O13 SINGLE n 1.419 0.0115 1.419 0.0115 +WJV C11 C12 SINGLE n 1.506 0.0200 1.506 0.0200 +WJV C2 C3 DOUBLE y 1.389 0.0200 1.389 0.0200 +WJV C11 N10 SINGLE n 1.460 0.0122 1.460 0.0122 +WJV C8 N10 SINGLE n 1.328 0.0200 1.328 0.0200 +WJV C8 N7 SINGLE n 1.371 0.0180 1.371 0.0180 +WJV C5 N7 SINGLE n 1.376 0.0117 1.376 0.0117 +WJV C5 N6 DOUBLE y 1.301 0.0100 1.301 0.0100 +WJV C2 N6 SINGLE y 1.353 0.0200 1.353 0.0200 +WJV C1 C2 SINGLE n 1.491 0.0124 1.491 0.0124 +WJV C1 H1 SINGLE n 1.092 0.0100 0.969 0.0140 +WJV C1 H2 SINGLE n 1.092 0.0100 0.969 0.0140 +WJV C1 H3 SINGLE n 1.092 0.0100 0.969 0.0140 +WJV C11 H4 SINGLE n 1.092 0.0100 0.979 0.0175 +WJV C11 H5 SINGLE n 1.092 0.0100 0.979 0.0175 +WJV C12 H6 SINGLE n 1.092 0.0100 0.982 0.0191 +WJV C12 H7 SINGLE n 1.092 0.0100 0.982 0.0191 +WJV C14 H8 SINGLE n 1.092 0.0100 0.983 0.0114 +WJV C14 H9 SINGLE n 1.092 0.0100 0.983 0.0114 +WJV C15 H10 SINGLE n 1.092 0.0100 0.978 0.0200 +WJV C15 H11 SINGLE n 1.092 0.0100 0.978 0.0200 +WJV C17 H12 SINGLE n 1.092 0.0100 0.975 0.0146 +WJV C17 H13 SINGLE n 1.092 0.0100 0.975 0.0146 +WJV C17 H14 SINGLE n 1.092 0.0100 0.975 0.0146 +WJV C18 H15 SINGLE n 1.092 0.0100 0.975 0.0146 +WJV C18 H16 SINGLE n 1.092 0.0100 0.975 0.0146 +WJV C18 H17 SINGLE n 1.092 0.0100 0.975 0.0146 +WJV C19 H18 SINGLE n 1.092 0.0100 0.975 0.0146 +WJV C19 H19 SINGLE n 1.092 0.0100 0.975 0.0146 +WJV C19 H20 SINGLE n 1.092 0.0100 0.975 0.0146 +WJV C23 H21 SINGLE n 1.085 0.0150 0.942 0.0173 +WJV C24 H22 SINGLE n 1.085 0.0150 0.944 0.0170 +WJV C26 H23 SINGLE n 1.085 0.0150 0.944 0.0170 +WJV C27 H24 SINGLE n 1.085 0.0150 0.942 0.0173 +WJV N10 H25 SINGLE n 1.013 0.0120 0.871 0.0200 +WJV N7 H26 SINGLE n 1.013 0.0120 0.850 0.0200 loop_ _chem_comp_angle.comp_id @@ -145,99 +204,99 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -WJV C2 C1 H1 109.591 1.50 -WJV C2 C1 H2 109.591 1.50 -WJV C2 C1 H3 109.591 1.50 -WJV H1 C1 H2 109.354 1.50 -WJV H1 C1 H3 109.354 1.50 -WJV H2 C1 H3 109.354 1.50 -WJV C12 C11 N10 113.621 1.50 -WJV C12 C11 H4 109.233 1.50 -WJV C12 C11 H5 109.233 1.50 -WJV N10 C11 H4 108.961 1.50 -WJV N10 C11 H5 108.961 1.50 -WJV H4 C11 H5 108.238 1.99 -WJV O13 C12 C11 109.317 2.36 -WJV O13 C12 H6 109.822 1.50 -WJV O13 C12 H7 109.822 1.50 -WJV C11 C12 H6 109.857 1.50 -WJV C11 C12 H7 109.857 1.50 -WJV H6 C12 H7 108.313 1.50 -WJV C15 C14 O13 109.601 2.19 -WJV C15 C14 H8 109.787 1.50 -WJV C15 C14 H9 109.787 1.50 -WJV O13 C14 H8 109.746 1.50 -WJV O13 C14 H9 109.746 1.50 -WJV H8 C14 H9 108.375 1.50 -WJV C16 C15 C14 111.094 2.85 +WJV C2 C1 H1 109.646 1.50 +WJV C2 C1 H2 109.646 1.50 +WJV C2 C1 H3 109.646 1.50 +WJV H1 C1 H2 109.316 1.72 +WJV H1 C1 H3 109.316 1.72 +WJV H2 C1 H3 109.316 1.72 +WJV C12 C11 N10 112.964 2.24 +WJV C12 C11 H4 109.241 1.50 +WJV C12 C11 H5 109.241 1.50 +WJV N10 C11 H4 109.030 1.50 +WJV N10 C11 H5 109.030 1.50 +WJV H4 C11 H5 108.339 3.00 +WJV O13 C12 C11 109.024 3.00 +WJV O13 C12 H6 109.845 1.50 +WJV O13 C12 H7 109.845 1.50 +WJV C11 C12 H6 109.990 1.50 +WJV C11 C12 H7 109.990 1.50 +WJV H6 C12 H7 108.300 2.14 +WJV C15 C14 O13 109.992 3.00 +WJV C15 C14 H8 109.681 1.50 +WJV C15 C14 H9 109.681 1.50 +WJV O13 C14 H8 109.495 1.50 +WJV O13 C14 H9 109.495 1.50 +WJV H8 C14 H9 108.496 1.95 +WJV C16 C15 C14 114.962 1.50 WJV C16 C15 H10 107.981 1.50 WJV C16 C15 H11 107.981 1.50 -WJV C14 C15 H10 108.802 1.50 -WJV C14 C15 H11 108.802 1.50 -WJV H10 C15 H11 107.385 1.50 -WJV C17 C16 C19 108.674 1.50 -WJV C17 C16 C15 109.698 2.01 -WJV C17 C16 C18 108.674 1.50 -WJV C19 C16 C15 109.698 2.01 -WJV C19 C16 C18 108.674 1.50 -WJV C15 C16 C18 109.698 2.01 -WJV C16 C17 H12 109.509 1.50 -WJV C16 C17 H13 109.509 1.50 -WJV C16 C17 H14 109.509 1.50 -WJV H12 C17 H13 109.377 1.50 -WJV H12 C17 H14 109.377 1.50 -WJV H13 C17 H14 109.377 1.50 -WJV C16 C18 H15 109.509 1.50 -WJV C16 C18 H16 109.509 1.50 -WJV C16 C18 H17 109.509 1.50 -WJV H15 C18 H16 109.377 1.50 -WJV H15 C18 H17 109.377 1.50 -WJV H16 C18 H17 109.377 1.50 -WJV C16 C19 H18 109.509 1.50 -WJV C16 C19 H19 109.509 1.50 -WJV C16 C19 H20 109.509 1.50 -WJV H18 C19 H19 109.377 1.50 -WJV H18 C19 H20 109.377 1.50 -WJV H19 C19 H20 109.377 1.50 -WJV C3 C2 N6 108.767 2.56 -WJV C3 C2 C1 129.584 3.00 -WJV N6 C2 C1 121.649 1.50 -WJV C21 C20 C3 177.268 1.79 -WJV C22 C21 C20 176.888 1.50 -WJV C27 C22 C23 117.891 1.50 -WJV C27 C22 C21 121.055 1.50 -WJV C23 C22 C21 121.055 1.50 -WJV C24 C23 C22 118.993 1.50 -WJV C24 C23 H21 120.384 1.50 -WJV C22 C23 H21 120.623 1.50 -WJV N25 C24 C23 123.735 1.50 -WJV N25 C24 H22 117.948 1.50 -WJV C23 C24 H22 118.317 1.50 -WJV C27 C26 N25 123.735 1.50 -WJV C27 C26 H23 118.317 1.50 -WJV N25 C26 H23 117.948 1.50 -WJV C26 C27 C22 118.993 1.50 -WJV C26 C27 H24 120.384 1.50 -WJV C22 C27 H24 120.623 1.50 -WJV C20 C3 S4 122.232 3.00 -WJV C20 C3 C2 129.737 2.48 -WJV S4 C3 C2 108.031 3.00 -WJV S4 C5 N7 122.984 3.00 -WJV S4 C5 N6 108.031 3.00 -WJV N7 C5 N6 128.984 3.00 -WJV O9 C8 N10 122.798 1.50 -WJV O9 C8 N7 122.567 1.50 -WJV N10 C8 N7 114.635 2.00 -WJV C11 N10 C8 122.124 1.50 -WJV C11 N10 H25 118.854 1.50 -WJV C8 N10 H25 119.022 1.50 -WJV C26 N25 C24 116.654 1.50 -WJV C5 N6 C2 107.139 1.65 -WJV C8 N7 C5 125.100 2.96 -WJV C8 N7 H26 117.596 1.50 -WJV C5 N7 H26 117.304 2.70 -WJV C14 O13 C12 113.198 3.00 -WJV C3 S4 C5 108.031 3.00 +WJV C14 C15 H10 108.781 1.80 +WJV C14 C15 H11 108.781 1.80 +WJV H10 C15 H11 107.596 1.50 +WJV C17 C16 C19 108.640 2.32 +WJV C17 C16 C15 109.698 3.00 +WJV C17 C16 C18 108.640 2.32 +WJV C19 C16 C15 109.698 3.00 +WJV C19 C16 C18 108.640 2.32 +WJV C15 C16 C18 109.698 3.00 +WJV C16 C17 H12 109.548 1.50 +WJV C16 C17 H13 109.548 1.50 +WJV C16 C17 H14 109.548 1.50 +WJV H12 C17 H13 109.371 1.86 +WJV H12 C17 H14 109.371 1.86 +WJV H13 C17 H14 109.371 1.86 +WJV C16 C18 H15 109.548 1.50 +WJV C16 C18 H16 109.548 1.50 +WJV C16 C18 H17 109.548 1.50 +WJV H15 C18 H16 109.371 1.86 +WJV H15 C18 H17 109.371 1.86 +WJV H16 C18 H17 109.371 1.86 +WJV C16 C19 H18 109.548 1.50 +WJV C16 C19 H19 109.548 1.50 +WJV C16 C19 H20 109.548 1.50 +WJV H18 C19 H19 109.371 1.86 +WJV H18 C19 H20 109.371 1.86 +WJV H19 C19 H20 109.371 1.86 +WJV C3 C2 N6 109.811 3.00 +WJV C3 C2 C1 129.719 3.00 +WJV N6 C2 C1 120.471 1.50 +WJV C21 C20 C3 180.000 3.00 +WJV C22 C21 C20 180.000 3.00 +WJV C27 C22 C23 117.435 1.50 +WJV C27 C22 C21 121.283 1.50 +WJV C23 C22 C21 121.283 1.50 +WJV C24 C23 C22 119.129 1.50 +WJV C24 C23 H21 120.336 1.50 +WJV C22 C23 H21 120.535 1.50 +WJV N25 C24 C23 123.722 1.50 +WJV N25 C24 H22 117.970 1.50 +WJV C23 C24 H22 118.308 1.50 +WJV C27 C26 N25 123.722 1.50 +WJV C27 C26 H23 118.308 1.50 +WJV N25 C26 H23 117.970 1.50 +WJV C26 C27 C22 119.129 1.50 +WJV C26 C27 H24 120.336 1.50 +WJV C22 C27 H24 120.535 1.50 +WJV C20 C3 S4 121.748 3.00 +WJV C20 C3 C2 127.972 3.00 +WJV S4 C3 C2 110.279 3.00 +WJV S4 C5 N7 122.639 1.50 +WJV S4 C5 N6 114.568 1.50 +WJV N7 C5 N6 122.792 3.00 +WJV O9 C8 N10 123.112 2.12 +WJV O9 C8 N7 122.496 1.50 +WJV N10 C8 N7 114.392 1.50 +WJV C11 N10 C8 121.952 2.01 +WJV C11 N10 H25 119.297 1.50 +WJV C8 N10 H25 118.751 2.72 +WJV C26 N25 C24 116.864 2.24 +WJV C5 N6 C2 109.045 1.50 +WJV C8 N7 C5 124.921 3.00 +WJV C8 N7 H26 118.619 1.50 +WJV C5 N7 H26 116.460 2.52 +WJV C14 O13 C12 113.390 3.00 +WJV C3 S4 C5 96.296 1.50 loop_ _chem_comp_tor.comp_id @@ -249,33 +308,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -WJV sp2_sp3_7 C3 C2 C1 H1 150.000 10.0 6 -WJV other_tor_3 C3 C20 C21 C22 180.000 10.0 1 -WJV other_tor_4 C21 C20 C3 S4 90.000 10.0 1 -WJV other_tor_1 C20 C21 C22 C27 90.000 10.0 1 -WJV const_29 C21 C22 C23 C24 180.000 10.0 2 -WJV const_sp2_sp2_3 C21 C22 C27 C26 180.000 5.0 2 -WJV const_13 C22 C23 C24 N25 0.000 10.0 2 -WJV const_11 C23 C24 N25 C26 0.000 10.0 2 -WJV const_sp2_sp2_5 N25 C26 C27 C22 0.000 5.0 2 -WJV const_sp2_sp2_9 C27 C26 N25 C24 0.000 5.0 2 -WJV const_22 C20 C3 S4 C5 180.000 10.0 2 -WJV const_26 N7 C5 N6 C2 180.000 10.0 2 -WJV sp2_sp2_9 S4 C5 N7 C8 180.000 5.0 2 -WJV const_24 N7 C5 S4 C3 180.000 10.0 2 -WJV sp2_sp2_3 O9 C8 N10 C11 0.000 5.0 2 -WJV sp2_sp2_7 O9 C8 N7 C5 0.000 5.0 2 -WJV sp3_sp3_52 N10 C11 C12 O13 180.000 10.0 3 -WJV sp2_sp3_2 C8 N10 C11 C12 120.000 10.0 6 -WJV sp3_sp3_49 C11 C12 O13 C14 180.000 10.0 3 -WJV sp3_sp3_46 C15 C14 O13 C12 180.000 10.0 3 -WJV sp3_sp3_37 O13 C14 C15 C16 180.000 10.0 3 -WJV sp3_sp3_20 C14 C15 C16 C17 -60.000 10.0 3 -WJV sp3_sp3_4 C19 C16 C17 H12 60.000 10.0 3 -WJV sp3_sp3_31 C17 C16 C18 H15 60.000 10.0 3 -WJV sp3_sp3_10 C17 C16 C19 H18 180.000 10.0 3 -WJV const_20 C1 C2 C3 C20 0.000 10.0 2 -WJV const_32 C1 C2 N6 C5 180.000 10.0 2 +WJV sp2_sp3_1 C3 C2 C1 H1 150.000 20.0 6 +WJV const_0 C21 C22 C23 C24 180.000 0.0 1 +WJV const_1 C21 C22 C27 C26 180.000 0.0 1 +WJV const_2 C22 C23 C24 N25 0.000 0.0 1 +WJV const_3 C23 C24 N25 C26 0.000 0.0 1 +WJV const_4 N25 C26 C27 C22 0.000 0.0 1 +WJV const_5 C27 C26 N25 C24 0.000 0.0 1 +WJV const_6 C20 C3 S4 C5 180.000 0.0 1 +WJV const_7 N7 C5 N6 C2 180.000 0.0 1 +WJV sp2_sp2_1 S4 C5 N7 C8 180.000 5.0 2 +WJV const_8 N7 C5 S4 C3 180.000 0.0 1 +WJV sp2_sp2_2 O9 C8 N10 C11 0.000 5.0 2 +WJV sp2_sp2_3 O9 C8 N7 C5 0.000 5.0 2 +WJV sp3_sp3_1 N10 C11 C12 O13 180.000 10.0 3 +WJV sp2_sp3_2 C8 N10 C11 C12 120.000 20.0 6 +WJV sp3_sp3_2 C11 C12 O13 C14 180.000 10.0 3 +WJV sp3_sp3_3 C15 C14 O13 C12 180.000 10.0 3 +WJV sp3_sp3_4 O13 C14 C15 C16 180.000 10.0 3 +WJV sp3_sp3_5 C14 C15 C16 C17 -60.000 10.0 3 +WJV sp3_sp3_6 C19 C16 C17 H12 60.000 10.0 3 +WJV sp3_sp3_7 C17 C16 C18 H15 60.000 10.0 3 +WJV sp3_sp3_8 C17 C16 C19 H18 180.000 10.0 3 +WJV const_9 C1 C2 C3 C20 0.000 0.0 1 +WJV const_10 C1 C2 N6 C5 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -303,26 +359,43 @@ WJV plan-1 H22 0.020 WJV plan-1 H23 0.020 WJV plan-1 H24 0.020 WJV plan-1 N25 0.020 -WJV plan-2 C1 0.020 -WJV plan-2 C2 0.020 +WJV plan-2 C1 0.020 +WJV plan-2 C2 0.020 WJV plan-2 C20 0.020 -WJV plan-2 C3 0.020 -WJV plan-2 C5 0.020 -WJV plan-2 N6 0.020 -WJV plan-2 N7 0.020 -WJV plan-2 S4 0.020 -WJV plan-3 C8 0.020 +WJV plan-2 C3 0.020 +WJV plan-2 C5 0.020 +WJV plan-2 N6 0.020 +WJV plan-2 N7 0.020 +WJV plan-2 S4 0.020 +WJV plan-3 C8 0.020 WJV plan-3 N10 0.020 -WJV plan-3 N7 0.020 -WJV plan-3 O9 0.020 +WJV plan-3 N7 0.020 +WJV plan-3 O9 0.020 WJV plan-4 C11 0.020 -WJV plan-4 C8 0.020 +WJV plan-4 C8 0.020 WJV plan-4 H25 0.020 WJV plan-4 N10 0.020 -WJV plan-5 C5 0.020 -WJV plan-5 C8 0.020 +WJV plan-5 C5 0.020 +WJV plan-5 C8 0.020 WJV plan-5 H26 0.020 -WJV plan-5 N7 0.020 +WJV plan-5 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +WJV ring-1 C22 YES +WJV ring-1 C23 YES +WJV ring-1 C24 YES +WJV ring-1 C26 YES +WJV ring-1 C27 YES +WJV ring-1 N25 YES +WJV ring-2 C2 YES +WJV ring-2 C3 YES +WJV ring-2 C5 YES +WJV ring-2 N6 YES +WJV ring-2 S4 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -330,20 +403,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -WJV SMILES ACDLabs 12.01 Cc1nc(NC(NCCOCCC(C)(C)C)=O)sc1C#Cc2ccncc2 -WJV InChI InChI 1.03 InChI=1S/C20H26N4O2S/c1-15-17(6-5-16-7-10-21-11-8-16)27-19(23-15)24-18(25)22-12-14-26-13-9-20(2,3)4/h7-8,10-11H,9,12-14H2,1-4H3,(H2,22,23,24,25) -WJV InChIKey InChI 1.03 LLAXZOBGRHVCCF-UHFFFAOYSA-N -WJV SMILES_CANONICAL CACTVS 3.385 Cc1nc(NC(=O)NCCOCCC(C)(C)C)sc1C#Cc2ccncc2 -WJV SMILES CACTVS 3.385 Cc1nc(NC(=O)NCCOCCC(C)(C)C)sc1C#Cc2ccncc2 -WJV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1c(sc(n1)NC(=O)NCCOCCC(C)(C)C)C#Cc2ccncc2 -WJV SMILES "OpenEye OEToolkits" 2.0.7 Cc1c(sc(n1)NC(=O)NCCOCCC(C)(C)C)C#Cc2ccncc2 +WJV SMILES ACDLabs 12.01 "Cc1nc(NC(NCCOCCC(C)(C)C)=O)sc1C#Cc2ccncc2" +WJV InChI InChI 1.03 "InChI=1S/C20H26N4O2S/c1-15-17(6-5-16-7-10-21-11-8-16)27-19(23-15)24-18(25)22-12-14-26-13-9-20(2,3)4/h7-8,10-11H,9,12-14H2,1-4H3,(H2,22,23,24,25)" +WJV InChIKey InChI 1.03 LLAXZOBGRHVCCF-UHFFFAOYSA-N +WJV SMILES_CANONICAL CACTVS 3.385 "Cc1nc(NC(=O)NCCOCCC(C)(C)C)sc1C#Cc2ccncc2" +WJV SMILES CACTVS 3.385 "Cc1nc(NC(=O)NCCOCCC(C)(C)C)sc1C#Cc2ccncc2" +WJV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(sc(n1)NC(=O)NCCOCCC(C)(C)C)C#Cc2ccncc2" +WJV SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(sc(n1)NC(=O)NCCOCCC(C)(C)C)C#Cc2ccncc2" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -WJV acedrg 243 "dictionary generator" -WJV acedrg_database 11 "data source" -WJV rdkit 2017.03.2 "Chemoinformatics tool" -WJV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WJV acedrg 326 "dictionary generator" +WJV acedrg_database 12 "data source" +WJV rdkit 2023.03.3 "Chemoinformatics tool" +WJV servalcat 0.4.120 'optimization tool' diff --git a/w/WK7.cif b/w/WK7.cif index 2f960d3fd..a2d313319 100644 --- a/w/WK7.cif +++ b/w/WK7.cif @@ -7,84 +7,117 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -WK7 WK7 3-fluoro-4-(piperazin-1-yl)benzonitrile NON-POLYMER 27 15 . +WK7 WK7 "3-fluoro-4-(piperazin-1-yl)benzonitrile" NON-POLYMER 27 15 . data_comp_WK7 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WK7 C15 C CH2 0 -30.196 -9.373 -20.213 -WK7 C02 C CR6 0 -26.780 -8.476 -20.140 -WK7 C03 C CR16 0 -25.600 -8.384 -20.846 -WK7 C04 C CR6 0 -25.649 -8.029 -22.200 -WK7 C05 C CSP 0 -24.433 -7.924 -22.966 -WK7 C07 C CR16 0 -26.877 -7.777 -22.805 -WK7 C08 C CR16 0 -28.053 -7.874 -22.080 -WK7 C09 C CR6 0 -28.015 -8.226 -20.730 -WK7 C11 C CH2 0 -29.530 -7.405 -18.894 -WK7 C12 C CH2 0 -31.027 -7.160 -18.826 -WK7 C14 C CH2 0 -31.546 -8.765 -20.559 -WK7 F01 F F 0 -26.730 -8.822 -18.825 -WK7 N06 N NSP 0 -23.461 -7.882 -23.578 -WK7 N10 N NR6 0 -29.186 -8.330 -19.984 -WK7 N13 N NT1 0 -31.668 -7.372 -20.124 -WK7 H1 H H 0 -30.285 -9.926 -19.399 -WK7 H2 H H 0 -29.903 -9.961 -20.951 -WK7 H3 H H 0 -24.773 -8.558 -20.424 -WK7 H4 H H 0 -26.916 -7.538 -23.714 -WK7 H5 H H 0 -28.880 -7.702 -22.494 -WK7 H6 H H 0 -29.220 -7.784 -18.036 -WK7 H7 H H 0 -29.063 -6.545 -19.034 -WK7 H8 H H 0 -31.193 -6.235 -18.529 -WK7 H9 H H 0 -31.428 -7.768 -18.161 -WK7 H10 H H 0 -31.680 -8.811 -21.535 -WK7 H11 H H 0 -32.258 -9.298 -20.134 -WK7 H12 H H 0 -31.323 -6.820 -20.738 +WK7 C15 C1 C CH2 0 -30.260 -9.370 -20.294 +WK7 C02 C2 C CR6 0 -26.747 -8.248 -20.128 +WK7 C03 C3 C CR16 0 -25.574 -8.127 -20.834 +WK7 C04 C4 C CR6 0 -25.629 -8.051 -22.216 +WK7 C05 C5 C CSP 0 -24.416 -7.928 -22.977 +WK7 C07 C6 C CR16 0 -26.856 -8.095 -22.856 +WK7 C08 C7 C CR16 0 -28.019 -8.234 -22.129 +WK7 C09 C8 C CR6 0 -28.014 -8.253 -20.723 +WK7 C11 C9 C CH2 0 -29.485 -7.550 -18.781 +WK7 C12 C10 C CH2 0 -30.861 -6.924 -18.912 +WK7 C14 C11 C CH2 0 -31.562 -8.637 -20.563 +WK7 F01 F1 F F 0 -26.646 -8.322 -18.772 +WK7 N06 N1 N NSP 0 -23.451 -7.830 -23.581 +WK7 N10 N2 N NH0 0 -29.182 -8.428 -19.928 +WK7 N13 N3 N N31 0 -31.464 -7.188 -20.245 +WK7 H1 H1 H H 0 -30.006 -9.880 -21.089 +WK7 H2 H2 H H 0 -30.395 -10.008 -19.563 +WK7 H3 H3 H H 0 -24.755 -8.099 -20.386 +WK7 H4 H4 H H 0 -26.901 -8.045 -23.797 +WK7 H5 H5 H H 0 -28.843 -8.240 -22.582 +WK7 H6 H6 H H 0 -28.815 -6.838 -18.723 +WK7 H7 H7 H H 0 -29.443 -8.070 -17.952 +WK7 H8 H8 H H 0 -31.448 -7.274 -18.214 +WK7 H9 H9 H H 0 -30.792 -5.958 -18.783 +WK7 H10 H10 H H 0 -32.276 -9.035 -20.028 +WK7 H11 H11 H H 0 -31.804 -8.739 -21.504 +WK7 H12 H12 H H 0 -32.265 -6.794 -20.313 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WK7 C15 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<4>,2|C<3>,3|H<1>} +WK7 C02 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(F){1|C<2>,1|C<3>,1|H<1>,2|C<4>} +WK7 C03 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<3>,1|H<1>,1|N<3>} +WK7 C04 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|F<1>,1|H<1>} +WK7 C05 C(C[6a]C[6a]2)(N) +WK7 C07 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +WK7 C08 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|F<1>,2|C<4>} +WK7 C09 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(N[6]C[6]2){1|C<3>,2|C<4>,6|H<1>} +WK7 C11 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<4>,2|C<3>,3|H<1>} +WK7 C12 C[6](C[6]N[6]HH)(N[6]C[6]H)(H)2{1|C<3>,1|C<4>,2|H<1>} +WK7 C14 C[6](C[6]N[6]HH)(N[6]C[6]H)(H)2{1|C<3>,1|C<4>,2|H<1>} +WK7 F01 F(C[6a]C[6a]2) +WK7 N06 N(CC[6a]) +WK7 N10 N[6](C[6a]C[6a]2)(C[6]C[6]HH)2{1|F<1>,1|N<3>,2|C<3>,5|H<1>} +WK7 N13 N[6](C[6]C[6]HH)2(H){1|N<3>,4|H<1>} +WK7 H1 H(C[6]C[6]N[6]H) +WK7 H2 H(C[6]C[6]N[6]H) +WK7 H3 H(C[6a]C[6a]2) +WK7 H4 H(C[6a]C[6a]2) +WK7 H5 H(C[6a]C[6a]2) +WK7 H6 H(C[6]C[6]N[6]H) +WK7 H7 H(C[6]C[6]N[6]H) +WK7 H8 H(C[6]C[6]N[6]H) +WK7 H9 H(C[6]C[6]N[6]H) +WK7 H10 H(C[6]C[6]N[6]H) +WK7 H11 H(C[6]C[6]N[6]H) +WK7 H12 H(N[6]C[6]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WK7 C05 N06 TRIPLE n 1.149 0.0200 1.149 0.0200 -WK7 C04 C05 SINGLE n 1.441 0.0104 1.441 0.0104 -WK7 C07 C08 DOUBLE y 1.380 0.0100 1.380 0.0100 -WK7 C04 C07 SINGLE y 1.387 0.0100 1.387 0.0100 -WK7 C08 C09 SINGLE y 1.393 0.0100 1.393 0.0100 -WK7 C03 C04 DOUBLE y 1.389 0.0159 1.389 0.0159 -WK7 C15 C14 SINGLE n 1.516 0.0100 1.516 0.0100 -WK7 C14 N13 SINGLE n 1.460 0.0112 1.460 0.0112 -WK7 C02 C09 DOUBLE y 1.388 0.0100 1.388 0.0100 -WK7 C09 N10 SINGLE n 1.388 0.0200 1.388 0.0200 -WK7 C02 C03 SINGLE y 1.375 0.0100 1.375 0.0100 -WK7 C15 N10 SINGLE n 1.467 0.0100 1.467 0.0100 -WK7 C02 F01 SINGLE n 1.361 0.0100 1.361 0.0100 -WK7 C11 N10 SINGLE n 1.467 0.0100 1.467 0.0100 -WK7 C12 N13 SINGLE n 1.460 0.0112 1.460 0.0112 -WK7 C11 C12 SINGLE n 1.516 0.0100 1.516 0.0100 -WK7 C15 H1 SINGLE n 1.089 0.0100 0.988 0.0200 -WK7 C15 H2 SINGLE n 1.089 0.0100 0.988 0.0200 -WK7 C03 H3 SINGLE n 1.082 0.0130 0.944 0.0200 -WK7 C07 H4 SINGLE n 1.082 0.0130 0.941 0.0168 -WK7 C08 H5 SINGLE n 1.082 0.0130 0.941 0.0150 -WK7 C11 H6 SINGLE n 1.089 0.0100 0.988 0.0200 -WK7 C11 H7 SINGLE n 1.089 0.0100 0.988 0.0200 -WK7 C12 H8 SINGLE n 1.089 0.0100 0.986 0.0200 -WK7 C12 H9 SINGLE n 1.089 0.0100 0.986 0.0200 -WK7 C14 H10 SINGLE n 1.089 0.0100 0.986 0.0200 -WK7 C14 H11 SINGLE n 1.089 0.0100 0.986 0.0200 -WK7 N13 H12 SINGLE n 1.036 0.0160 0.893 0.0200 +WK7 C05 N06 TRIPLE n 1.143 0.0104 1.143 0.0104 +WK7 C04 C05 SINGLE n 1.437 0.0100 1.437 0.0100 +WK7 C07 C08 DOUBLE y 1.378 0.0130 1.378 0.0130 +WK7 C04 C07 SINGLE y 1.389 0.0109 1.389 0.0109 +WK7 C08 C09 SINGLE y 1.398 0.0100 1.398 0.0100 +WK7 C03 C04 DOUBLE y 1.390 0.0100 1.390 0.0100 +WK7 C15 C14 SINGLE n 1.512 0.0108 1.512 0.0108 +WK7 C14 N13 SINGLE n 1.468 0.0169 1.468 0.0169 +WK7 C02 C09 DOUBLE y 1.390 0.0100 1.390 0.0100 +WK7 C09 N10 SINGLE n 1.409 0.0100 1.409 0.0100 +WK7 C02 C03 SINGLE y 1.374 0.0100 1.374 0.0100 +WK7 C15 N10 SINGLE n 1.466 0.0100 1.466 0.0100 +WK7 C02 F01 SINGLE n 1.361 0.0112 1.361 0.0112 +WK7 C11 N10 SINGLE n 1.466 0.0100 1.466 0.0100 +WK7 C12 N13 SINGLE n 1.468 0.0169 1.468 0.0169 +WK7 C11 C12 SINGLE n 1.512 0.0108 1.512 0.0108 +WK7 C15 H1 SINGLE n 1.092 0.0100 0.979 0.0176 +WK7 C15 H2 SINGLE n 1.092 0.0100 0.979 0.0176 +WK7 C03 H3 SINGLE n 1.085 0.0150 0.934 0.0109 +WK7 C07 H4 SINGLE n 1.085 0.0150 0.944 0.0152 +WK7 C08 H5 SINGLE n 1.085 0.0150 0.941 0.0153 +WK7 C11 H6 SINGLE n 1.092 0.0100 0.979 0.0176 +WK7 C11 H7 SINGLE n 1.092 0.0100 0.979 0.0176 +WK7 C12 H8 SINGLE n 1.092 0.0100 0.977 0.0100 +WK7 C12 H9 SINGLE n 1.092 0.0100 0.977 0.0100 +WK7 C14 H10 SINGLE n 1.092 0.0100 0.977 0.0100 +WK7 C14 H11 SINGLE n 1.092 0.0100 0.977 0.0100 +WK7 N13 H12 SINGLE n 1.018 0.0520 0.894 0.0200 loop_ _chem_comp_angle.comp_id @@ -93,55 +126,55 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -WK7 C14 C15 N10 110.454 1.50 -WK7 C14 C15 H1 109.625 1.50 -WK7 C14 C15 H2 109.625 1.50 -WK7 N10 C15 H1 109.542 1.50 -WK7 N10 C15 H2 109.542 1.50 -WK7 H1 C15 H2 108.196 1.50 -WK7 C09 C02 C03 122.556 1.50 -WK7 C09 C02 F01 118.750 1.50 -WK7 C03 C02 F01 118.694 1.50 -WK7 C04 C03 C02 118.491 1.50 -WK7 C04 C03 H3 120.778 1.50 -WK7 C02 C03 H3 120.731 1.50 -WK7 C05 C04 C07 120.298 1.50 -WK7 C05 C04 C03 120.453 1.56 -WK7 C07 C04 C03 119.249 1.50 -WK7 N06 C05 C04 177.968 1.50 -WK7 C08 C07 C04 120.250 1.50 -WK7 C08 C07 H4 119.414 1.50 -WK7 C04 C07 H4 120.337 1.50 -WK7 C07 C08 C09 120.033 1.50 -WK7 C07 C08 H5 120.296 1.50 -WK7 C09 C08 H5 119.671 1.50 -WK7 C08 C09 C02 119.421 1.64 -WK7 C08 C09 N10 120.850 1.79 -WK7 C02 C09 N10 119.729 1.66 -WK7 N10 C11 C12 110.454 1.50 -WK7 N10 C11 H6 109.542 1.50 -WK7 N10 C11 H7 109.542 1.50 -WK7 C12 C11 H6 109.625 1.50 -WK7 C12 C11 H7 109.625 1.50 -WK7 H6 C11 H7 108.196 1.50 -WK7 N13 C12 C11 110.811 1.78 -WK7 N13 C12 H8 109.479 1.50 -WK7 N13 C12 H9 109.479 1.50 -WK7 C11 C12 H8 109.527 1.50 -WK7 C11 C12 H9 109.527 1.50 -WK7 H8 C12 H9 108.060 1.50 -WK7 C15 C14 N13 110.811 1.78 -WK7 C15 C14 H10 109.527 1.50 -WK7 C15 C14 H11 109.527 1.50 -WK7 N13 C14 H10 109.479 1.50 -WK7 N13 C14 H11 109.479 1.50 -WK7 H10 C14 H11 108.060 1.50 -WK7 C09 N10 C15 123.506 1.63 -WK7 C09 N10 C11 123.506 1.63 -WK7 C15 N10 C11 112.989 2.47 -WK7 C14 N13 C12 110.165 1.50 -WK7 C14 N13 H12 109.673 3.00 -WK7 C12 N13 H12 109.673 3.00 +WK7 C14 C15 N10 110.294 1.50 +WK7 C14 C15 H1 109.548 1.50 +WK7 C14 C15 H2 109.548 1.50 +WK7 N10 C15 H1 109.592 1.50 +WK7 N10 C15 H2 109.592 1.50 +WK7 H1 C15 H2 108.159 1.50 +WK7 C09 C02 C03 123.061 1.50 +WK7 C09 C02 F01 118.492 1.50 +WK7 C03 C02 F01 118.455 1.50 +WK7 C04 C03 C02 119.145 1.50 +WK7 C04 C03 H3 120.630 1.50 +WK7 C02 C03 H3 120.225 1.50 +WK7 C05 C04 C07 119.869 1.50 +WK7 C05 C04 C03 119.438 1.50 +WK7 C07 C04 C03 120.693 1.50 +WK7 N06 C05 C04 180.000 3.00 +WK7 C08 C07 C04 120.665 1.50 +WK7 C08 C07 H4 119.320 1.50 +WK7 C04 C07 H4 120.015 1.50 +WK7 C07 C08 C09 120.544 1.50 +WK7 C07 C08 H5 120.112 1.50 +WK7 C09 C08 H5 119.345 1.50 +WK7 C08 C09 C02 115.884 1.50 +WK7 C08 C09 N10 124.080 1.50 +WK7 C02 C09 N10 120.035 1.50 +WK7 N10 C11 C12 110.294 1.50 +WK7 N10 C11 H6 109.592 1.50 +WK7 N10 C11 H7 109.592 1.50 +WK7 C12 C11 H6 109.548 1.50 +WK7 C12 C11 H7 109.548 1.50 +WK7 H6 C11 H7 108.159 1.50 +WK7 N13 C12 C11 110.377 1.77 +WK7 N13 C12 H8 109.220 1.87 +WK7 N13 C12 H9 109.220 1.87 +WK7 C11 C12 H8 109.597 1.50 +WK7 C11 C12 H9 109.597 1.50 +WK7 H8 C12 H9 108.302 2.66 +WK7 C15 C14 N13 110.377 1.77 +WK7 C15 C14 H10 109.597 1.50 +WK7 C15 C14 H11 109.597 1.50 +WK7 N13 C14 H10 109.220 1.87 +WK7 N13 C14 H11 109.220 1.87 +WK7 H10 C14 H11 108.302 2.66 +WK7 C09 N10 C15 121.559 1.50 +WK7 C09 N10 C11 121.559 1.50 +WK7 C15 N10 C11 116.882 2.00 +WK7 C14 N13 C12 110.554 1.50 +WK7 C14 N13 H12 110.896 3.00 +WK7 C12 N13 H12 110.896 3.00 loop_ _chem_comp_tor.comp_id @@ -153,20 +186,19 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -WK7 sp3_sp3_1 N13 C14 C15 N10 60.000 10.0 3 -WK7 sp2_sp3_10 C09 N10 C15 C14 180.000 10.0 6 -WK7 sp3_sp3_10 C15 C14 N13 C12 -60.000 10.0 3 -WK7 const_23 F01 C02 C03 C04 180.000 10.0 2 -WK7 const_sp2_sp2_3 F01 C02 C09 C08 180.000 5.0 2 -WK7 const_18 C02 C03 C04 C05 180.000 10.0 2 -WK7 other_tor_1 N06 C05 C04 C07 90.000 10.0 1 -WK7 const_15 C05 C04 C07 C08 180.000 10.0 2 -WK7 const_sp2_sp2_9 C04 C07 C08 C09 0.000 5.0 2 -WK7 const_sp2_sp2_5 C07 C08 C09 C02 0.000 5.0 2 -WK7 sp2_sp2_1 C08 C09 N10 C15 180.000 5.0 2 -WK7 sp2_sp3_4 C09 N10 C11 C12 180.000 10.0 6 -WK7 sp3_sp3_22 N10 C11 C12 N13 -60.000 10.0 3 -WK7 sp3_sp3_16 C11 C12 N13 C14 60.000 10.0 3 +WK7 sp3_sp3_1 N13 C14 C15 N10 60.000 10.0 3 +WK7 sp2_sp3_1 C09 N10 C15 C14 180.000 20.0 6 +WK7 sp3_sp3_2 C15 C14 N13 C12 -60.000 10.0 3 +WK7 const_0 F01 C02 C03 C04 180.000 0.0 1 +WK7 const_1 F01 C02 C09 C08 180.000 0.0 1 +WK7 const_2 C02 C03 C04 C05 180.000 0.0 1 +WK7 const_3 C05 C04 C07 C08 180.000 0.0 1 +WK7 const_4 C04 C07 C08 C09 0.000 0.0 1 +WK7 const_5 C07 C08 C09 C02 0.000 0.0 1 +WK7 sp2_sp2_1 C08 C09 N10 C15 180.000 5.0 2 +WK7 sp2_sp3_2 C09 N10 C11 C12 180.000 20.0 6 +WK7 sp3_sp3_3 N10 C11 C12 N13 -60.000 10.0 3 +WK7 sp3_sp3_4 C11 C12 N13 C14 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -191,35 +223,53 @@ WK7 plan-1 C07 0.020 WK7 plan-1 C08 0.020 WK7 plan-1 C09 0.020 WK7 plan-1 F01 0.020 -WK7 plan-1 H3 0.020 -WK7 plan-1 H4 0.020 -WK7 plan-1 H5 0.020 +WK7 plan-1 H3 0.020 +WK7 plan-1 H4 0.020 +WK7 plan-1 H5 0.020 WK7 plan-1 N10 0.020 WK7 plan-2 C09 0.020 WK7 plan-2 C11 0.020 WK7 plan-2 C15 0.020 WK7 plan-2 N10 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +WK7 ring-1 C15 NO +WK7 ring-1 C11 NO +WK7 ring-1 C12 NO +WK7 ring-1 C14 NO +WK7 ring-1 N10 NO +WK7 ring-1 N13 NO +WK7 ring-2 C02 YES +WK7 ring-2 C03 YES +WK7 ring-2 C04 YES +WK7 ring-2 C07 YES +WK7 ring-2 C08 YES +WK7 ring-2 C09 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -WK7 SMILES ACDLabs 12.01 C2N(c1c(F)cc(C#N)cc1)CCNC2 -WK7 InChI InChI 1.03 InChI=1S/C11H12FN3/c12-10-7-9(8-13)1-2-11(10)15-5-3-14-4-6-15/h1-2,7,14H,3-6H2 -WK7 InChIKey InChI 1.03 VMOBEAUQUPPPON-UHFFFAOYSA-N -WK7 SMILES_CANONICAL CACTVS 3.385 Fc1cc(ccc1N2CCNCC2)C#N -WK7 SMILES CACTVS 3.385 Fc1cc(ccc1N2CCNCC2)C#N -WK7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(c(cc1C#N)F)N2CCNCC2 -WK7 SMILES "OpenEye OEToolkits" 2.0.7 c1cc(c(cc1C#N)F)N2CCNCC2 +WK7 SMILES ACDLabs 12.01 "C2N(c1c(F)cc(C#N)cc1)CCNC2" +WK7 InChI InChI 1.03 "InChI=1S/C11H12FN3/c12-10-7-9(8-13)1-2-11(10)15-5-3-14-4-6-15/h1-2,7,14H,3-6H2" +WK7 InChIKey InChI 1.03 VMOBEAUQUPPPON-UHFFFAOYSA-N +WK7 SMILES_CANONICAL CACTVS 3.385 "Fc1cc(ccc1N2CCNCC2)C#N" +WK7 SMILES CACTVS 3.385 "Fc1cc(ccc1N2CCNCC2)C#N" +WK7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C#N)F)N2CCNCC2" +WK7 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C#N)F)N2CCNCC2" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -WK7 acedrg 243 "dictionary generator" -WK7 acedrg_database 11 "data source" -WK7 rdkit 2017.03.2 "Chemoinformatics tool" -WK7 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WK7 acedrg 326 "dictionary generator" +WK7 acedrg_database 12 "data source" +WK7 rdkit 2023.03.3 "Chemoinformatics tool" +WK7 servalcat 0.4.120 'optimization tool' diff --git a/w/WKD.cif b/w/WKD.cif index cc4c8bfea..89405d59a 100644 --- a/w/WKD.cif +++ b/w/WKD.cif @@ -7,77 +7,107 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -WKD WKD (2R)-2-(4-cyanophenoxy)propanamide NON-POLYMER 24 14 . +WKD WKD "(2R)-2-(4-cyanophenoxy)propanamide" NON-POLYMER 24 14 . data_comp_WKD loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WKD C10 C CR16 0 -33.701 23.001 -1.780 -WKD C01 C CH3 0 -33.031 19.632 2.893 -WKD C02 C CH1 0 -32.966 20.779 1.904 -WKD C04 C CR6 0 -34.391 21.655 0.093 -WKD C05 C CR16 0 -35.708 21.725 -0.352 -WKD C06 C CR16 0 -36.020 22.426 -1.502 -WKD C07 C CR6 0 -35.018 23.068 -2.222 -WKD C08 C CSP 0 -35.343 23.801 -3.420 -WKD C11 C CR16 0 -33.387 22.299 -0.631 -WKD C12 C C 0 -32.567 22.076 2.599 -WKD N09 N NSP 0 -35.616 24.408 -4.357 -WKD N14 N NH2 0 -33.475 22.644 3.377 -WKD O03 O O2 0 -34.237 20.919 1.255 -WKD O13 O O 0 -31.439 22.544 2.420 -WKD H1 H H 0 -33.016 23.433 -2.261 -WKD H2 H H 0 -32.876 19.960 3.796 -WKD H3 H H 0 -32.350 18.975 2.668 -WKD H4 H H 0 -33.908 19.212 2.851 -WKD H5 H H 0 -32.278 20.556 1.226 -WKD H6 H H 0 -36.390 21.291 0.132 -WKD H7 H H 0 -36.915 22.466 -1.793 -WKD H8 H H 0 -32.492 22.262 -0.340 -WKD H9 H H 0 -33.287 23.397 3.800 -WKD H10 H H 0 -34.272 22.273 3.476 +WKD C10 C1 C CR16 0 -33.791 22.998 -1.851 +WKD C01 C2 C CH3 0 -32.634 20.128 3.133 +WKD C02 C3 C CH1 0 -32.807 21.261 2.148 +WKD C04 C4 C CR6 0 -34.127 21.537 0.030 +WKD C05 C5 C CR16 0 -35.261 21.023 -0.583 +WKD C06 C6 C CR16 0 -35.659 21.490 -1.819 +WKD C07 C7 C CR6 0 -34.927 22.480 -2.460 +WKD C08 C8 C CSP 0 -35.342 22.968 -3.749 +WKD C11 C9 C CR16 0 -33.391 22.531 -0.615 +WKD C12 C10 C C 0 -32.984 22.608 2.872 +WKD N09 N1 N NSP 0 -35.672 23.355 -4.773 +WKD N14 N2 N NH2 0 -34.193 22.993 3.248 +WKD O03 O1 O O 0 -33.897 20.939 1.260 +WKD O13 O2 O O 0 -31.957 23.276 3.067 +WKD H1 H1 H H 0 -33.288 23.669 -2.278 +WKD H2 H2 H H 0 -31.900 20.333 3.739 +WKD H3 H3 H H 0 -32.436 19.306 2.652 +WKD H4 H4 H H 0 -33.454 20.014 3.645 +WKD H5 H5 H H 0 -31.979 21.309 1.606 +WKD H6 H6 H H 0 -35.762 20.351 -0.152 +WKD H7 H7 H H 0 -36.431 21.133 -2.224 +WKD H8 H8 H H 0 -32.619 22.890 -0.212 +WKD H9 H9 H H 0 -34.293 23.769 3.665 +WKD H10 H10 H H 0 -34.908 22.486 3.091 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WKD C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +WKD C01 C(CCHO)(H)3 +WKD C02 C(OC[6a])(CH3)(CNO)(H) +WKD C04 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +WKD C05 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +WKD C06 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +WKD C07 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +WKD C08 C(C[6a]C[6a]2)(N) +WKD C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +WKD C12 C(CCHO)(NHH)(O) +WKD N09 N(CC[6a]) +WKD N14 N(CCO)(H)2 +WKD O03 O(C[6a]C[6a]2)(CCCH) +WKD O13 O(CCN) +WKD H1 H(C[6a]C[6a]2) +WKD H2 H(CCHH) +WKD H3 H(CCHH) +WKD H4 H(CCHH) +WKD H5 H(CCCO) +WKD H6 H(C[6a]C[6a]2) +WKD H7 H(C[6a]C[6a]2) +WKD H8 H(C[6a]C[6a]2) +WKD H9 H(NCH) +WKD H10 H(NCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WKD C08 N09 TRIPLE n 1.149 0.0200 1.149 0.0200 -WKD C07 C08 SINGLE n 1.441 0.0112 1.441 0.0112 -WKD C06 C07 SINGLE y 1.389 0.0100 1.389 0.0100 -WKD C10 C07 DOUBLE y 1.389 0.0100 1.389 0.0100 -WKD C05 C06 DOUBLE y 1.379 0.0100 1.379 0.0100 -WKD C10 C11 SINGLE y 1.379 0.0100 1.379 0.0100 -WKD C04 C05 SINGLE y 1.386 0.0109 1.386 0.0109 -WKD C04 C11 DOUBLE y 1.386 0.0109 1.386 0.0109 -WKD C04 O03 SINGLE n 1.378 0.0100 1.378 0.0100 -WKD C02 O03 SINGLE n 1.430 0.0100 1.430 0.0100 -WKD C02 C12 SINGLE n 1.521 0.0111 1.521 0.0111 -WKD C01 C02 SINGLE n 1.513 0.0100 1.513 0.0100 -WKD C12 O13 DOUBLE n 1.234 0.0100 1.234 0.0100 -WKD C12 N14 SINGLE n 1.322 0.0112 1.322 0.0112 -WKD C10 H1 SINGLE n 1.082 0.0130 0.942 0.0184 -WKD C01 H2 SINGLE n 1.089 0.0100 0.973 0.0141 -WKD C01 H3 SINGLE n 1.089 0.0100 0.973 0.0141 -WKD C01 H4 SINGLE n 1.089 0.0100 0.973 0.0141 -WKD C02 H5 SINGLE n 1.089 0.0100 0.992 0.0108 -WKD C05 H6 SINGLE n 1.082 0.0130 0.942 0.0129 -WKD C06 H7 SINGLE n 1.082 0.0130 0.942 0.0184 -WKD C11 H8 SINGLE n 1.082 0.0130 0.942 0.0129 -WKD N14 H9 SINGLE n 1.016 0.0100 0.884 0.0200 -WKD N14 H10 SINGLE n 1.016 0.0100 0.884 0.0200 +WKD C08 N09 TRIPLE n 1.143 0.0104 1.143 0.0104 +WKD C07 C08 SINGLE n 1.440 0.0107 1.440 0.0107 +WKD C06 C07 SINGLE y 1.390 0.0100 1.390 0.0100 +WKD C10 C07 DOUBLE y 1.390 0.0100 1.390 0.0100 +WKD C05 C06 DOUBLE y 1.380 0.0100 1.380 0.0100 +WKD C10 C11 SINGLE y 1.380 0.0100 1.380 0.0100 +WKD C04 C05 SINGLE y 1.385 0.0121 1.385 0.0121 +WKD C04 C11 DOUBLE y 1.385 0.0121 1.385 0.0121 +WKD C04 O03 SINGLE n 1.375 0.0120 1.375 0.0120 +WKD C02 O03 SINGLE n 1.437 0.0106 1.437 0.0106 +WKD C02 C12 SINGLE n 1.534 0.0151 1.534 0.0151 +WKD C01 C02 SINGLE n 1.512 0.0100 1.512 0.0100 +WKD C12 O13 DOUBLE n 1.240 0.0100 1.240 0.0100 +WKD C12 N14 SINGLE n 1.321 0.0100 1.321 0.0100 +WKD C10 H1 SINGLE n 1.085 0.0150 0.942 0.0182 +WKD C01 H2 SINGLE n 1.092 0.0100 0.973 0.0159 +WKD C01 H3 SINGLE n 1.092 0.0100 0.973 0.0159 +WKD C01 H4 SINGLE n 1.092 0.0100 0.973 0.0159 +WKD C02 H5 SINGLE n 1.092 0.0100 0.991 0.0105 +WKD C05 H6 SINGLE n 1.085 0.0150 0.943 0.0166 +WKD C06 H7 SINGLE n 1.085 0.0150 0.942 0.0182 +WKD C11 H8 SINGLE n 1.085 0.0150 0.943 0.0166 +WKD N14 H9 SINGLE n 1.013 0.0120 0.887 0.0200 +WKD N14 H10 SINGLE n 1.013 0.0120 0.887 0.0200 loop_ _chem_comp_angle.comp_id @@ -86,44 +116,44 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -WKD C07 C10 C11 120.226 1.50 -WKD C07 C10 H1 120.278 1.50 -WKD C11 C10 H1 119.496 1.50 -WKD C02 C01 H2 109.483 1.50 -WKD C02 C01 H3 109.483 1.50 -WKD C02 C01 H4 109.483 1.50 -WKD H2 C01 H3 109.425 1.50 -WKD H2 C01 H4 109.425 1.50 -WKD H3 C01 H4 109.425 1.50 -WKD O03 C02 C12 110.488 3.00 -WKD O03 C02 C01 110.888 3.00 -WKD O03 C02 H5 109.269 1.50 -WKD C12 C02 C01 110.885 1.50 -WKD C12 C02 H5 109.194 1.50 -WKD C01 C02 H5 108.783 1.50 -WKD C05 C04 C11 119.919 1.50 -WKD C05 C04 O03 120.040 3.00 -WKD C11 C04 O03 120.040 3.00 -WKD C06 C05 C04 119.776 1.50 -WKD C06 C05 H6 120.135 1.50 -WKD C04 C05 H6 120.098 1.50 -WKD C07 C06 C05 120.226 1.50 -WKD C07 C06 H7 120.278 1.50 -WKD C05 C06 H7 119.496 1.50 -WKD C08 C07 C06 119.972 1.50 -WKD C08 C07 C10 119.981 1.50 -WKD C06 C07 C10 120.056 1.50 -WKD N09 C08 C07 177.968 1.50 -WKD C10 C11 C04 119.776 1.50 -WKD C10 C11 H8 120.135 1.50 -WKD C04 C11 H8 120.098 1.50 -WKD C02 C12 O13 120.005 2.12 -WKD C02 C12 N14 116.538 1.98 -WKD O13 C12 N14 123.457 1.50 -WKD C12 N14 H9 120.117 1.50 -WKD C12 N14 H10 120.117 1.50 -WKD H9 N14 H10 119.766 2.38 -WKD C04 O03 C02 118.394 1.50 +WKD C07 C10 C11 120.228 1.50 +WKD C07 C10 H1 120.260 1.50 +WKD C11 C10 H1 119.511 1.50 +WKD C02 C01 H2 109.483 1.50 +WKD C02 C01 H3 109.483 1.50 +WKD C02 C01 H4 109.483 1.50 +WKD H2 C01 H3 109.425 1.50 +WKD H2 C01 H4 109.425 1.50 +WKD H3 C01 H4 109.425 1.50 +WKD O03 C02 C12 112.664 3.00 +WKD O03 C02 C01 109.914 3.00 +WKD O03 C02 H5 107.760 1.80 +WKD C12 C02 C01 111.490 1.50 +WKD C12 C02 H5 108.237 2.01 +WKD C01 C02 H5 107.754 1.52 +WKD C05 C04 C11 119.928 1.50 +WKD C05 C04 O03 120.036 3.00 +WKD C11 C04 O03 120.036 3.00 +WKD C06 C05 C04 119.783 1.50 +WKD C06 C05 H6 120.135 1.50 +WKD C04 C05 H6 120.087 1.50 +WKD C07 C06 C05 120.228 1.50 +WKD C07 C06 H7 120.260 1.50 +WKD C05 C06 H7 119.511 1.50 +WKD C08 C07 C06 119.979 1.50 +WKD C08 C07 C10 119.979 1.50 +WKD C06 C07 C10 120.042 1.50 +WKD N09 C08 C07 180.000 3.00 +WKD C10 C11 C04 119.783 1.50 +WKD C10 C11 H8 120.135 1.50 +WKD C04 C11 H8 120.087 1.50 +WKD C02 C12 O13 118.961 3.00 +WKD C02 C12 N14 116.688 3.00 +WKD O13 C12 N14 124.351 1.50 +WKD C12 N14 H9 119.839 2.36 +WKD C12 N14 H10 119.839 2.36 +WKD H9 N14 H10 120.323 3.00 +WKD C04 O03 C02 118.591 1.86 loop_ _chem_comp_tor.comp_id @@ -135,18 +165,17 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -WKD const_sp2_sp2_3 C08 C07 C10 C11 180.000 5.0 2 -WKD const_21 C07 C10 C11 C04 0.000 10.0 2 -WKD sp3_sp3_4 H2 C01 C02 O03 180.000 10.0 3 -WKD sp3_sp3_1 C12 C02 O03 C04 180.000 10.0 3 -WKD sp2_sp3_1 O13 C12 C02 O03 0.000 10.0 6 -WKD sp2_sp2_1 C05 C04 O03 C02 180.000 5.0 2 -WKD const_15 O03 C04 C05 C06 180.000 10.0 2 -WKD const_19 O03 C04 C11 C10 180.000 10.0 2 -WKD const_sp2_sp2_9 C04 C05 C06 C07 0.000 5.0 2 -WKD const_sp2_sp2_6 C05 C06 C07 C08 180.000 5.0 2 -WKD other_tor_1 N09 C08 C07 C06 90.000 10.0 1 -WKD sp2_sp2_3 C02 C12 N14 H9 180.000 5.0 2 +WKD const_0 C08 C07 C10 C11 180.000 0.0 1 +WKD const_1 C07 C10 C11 C04 0.000 0.0 1 +WKD sp3_sp3_1 H2 C01 C02 O03 180.000 10.0 3 +WKD sp2_sp3_1 C12 C02 O03 C04 180.000 20.0 3 +WKD sp2_sp3_2 O13 C12 C02 O03 0.000 20.0 6 +WKD sp2_sp2_1 C05 C04 O03 C02 180.000 5.0 2 +WKD const_2 O03 C04 C05 C06 180.000 0.0 1 +WKD const_3 O03 C04 C11 C10 180.000 0.0 1 +WKD const_4 C04 C05 C06 C07 0.000 0.0 1 +WKD const_5 C05 C06 C07 C08 180.000 0.0 1 +WKD sp2_sp2_2 C02 C12 N14 H9 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -170,10 +199,10 @@ WKD plan-1 C07 0.020 WKD plan-1 C08 0.020 WKD plan-1 C10 0.020 WKD plan-1 C11 0.020 -WKD plan-1 H1 0.020 -WKD plan-1 H6 0.020 -WKD plan-1 H7 0.020 -WKD plan-1 H8 0.020 +WKD plan-1 H1 0.020 +WKD plan-1 H6 0.020 +WKD plan-1 H7 0.020 +WKD plan-1 H8 0.020 WKD plan-1 O03 0.020 WKD plan-2 C02 0.020 WKD plan-2 C12 0.020 @@ -181,29 +210,41 @@ WKD plan-2 N14 0.020 WKD plan-2 O13 0.020 WKD plan-3 C12 0.020 WKD plan-3 H10 0.020 -WKD plan-3 H9 0.020 +WKD plan-3 H9 0.020 WKD plan-3 N14 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +WKD ring-1 C10 YES +WKD ring-1 C04 YES +WKD ring-1 C05 YES +WKD ring-1 C06 YES +WKD ring-1 C07 YES +WKD ring-1 C11 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -WKD SMILES ACDLabs 12.01 c1cc(OC(C)C(N)=O)ccc1C#N -WKD InChI InChI 1.03 InChI=1S/C10H10N2O2/c1-7(10(12)13)14-9-4-2-8(6-11)3-5-9/h2-5,7H,1H3,(H2,12,13)/t7-/m1/s1 -WKD InChIKey InChI 1.03 JHIGQTTZYWLCKT-SSDOTTSWSA-N -WKD SMILES_CANONICAL CACTVS 3.385 C[C@@H](Oc1ccc(cc1)C#N)C(N)=O -WKD SMILES CACTVS 3.385 C[CH](Oc1ccc(cc1)C#N)C(N)=O -WKD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C[C@H](C(=O)N)Oc1ccc(cc1)C#N -WKD SMILES "OpenEye OEToolkits" 2.0.7 CC(C(=O)N)Oc1ccc(cc1)C#N +WKD SMILES ACDLabs 12.01 "c1cc(OC(C)C(N)=O)ccc1C#N" +WKD InChI InChI 1.03 "InChI=1S/C10H10N2O2/c1-7(10(12)13)14-9-4-2-8(6-11)3-5-9/h2-5,7H,1H3,(H2,12,13)/t7-/m1/s1" +WKD InChIKey InChI 1.03 JHIGQTTZYWLCKT-SSDOTTSWSA-N +WKD SMILES_CANONICAL CACTVS 3.385 "C[C@@H](Oc1ccc(cc1)C#N)C(N)=O" +WKD SMILES CACTVS 3.385 "C[CH](Oc1ccc(cc1)C#N)C(N)=O" +WKD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](C(=O)N)Oc1ccc(cc1)C#N" +WKD SMILES "OpenEye OEToolkits" 2.0.7 "CC(C(=O)N)Oc1ccc(cc1)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -WKD acedrg 243 "dictionary generator" -WKD acedrg_database 11 "data source" -WKD rdkit 2017.03.2 "Chemoinformatics tool" -WKD refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WKD acedrg 326 "dictionary generator" +WKD acedrg_database 12 "data source" +WKD rdkit 2023.03.3 "Chemoinformatics tool" +WKD servalcat 0.4.120 'optimization tool' diff --git a/w/WL4.cif b/w/WL4.cif index c968a9b9c..63e6785fb 100644 --- a/w/WL4.cif +++ b/w/WL4.cif @@ -7,81 +7,113 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -WL4 WL4 N-(3-cyanophenyl)-2-methylpropanamide NON-POLYMER 26 14 . +WL4 WL4 "N-(3-cyanophenyl)-2-methylpropanamide" NON-POLYMER 26 14 . data_comp_WL4 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WL4 C10 C CR16 0 -35.199 21.637 -1.794 -WL4 C01 C CH3 0 -28.681 23.721 1.622 -WL4 C02 C CH1 0 -29.188 23.007 0.382 -WL4 C03 C CH3 0 -28.777 21.547 0.399 -WL4 C04 C C 0 -30.697 23.117 0.263 -WL4 C07 C CR6 0 -32.551 22.308 -1.191 -WL4 C08 C CR16 0 -33.294 21.499 -0.323 -WL4 C09 C CR16 0 -34.610 21.173 -0.632 -WL4 C11 C CR6 0 -34.459 22.439 -2.658 -WL4 C12 C CSP 0 -35.058 22.930 -3.872 -WL4 C14 C CR16 0 -33.137 22.778 -2.364 -WL4 N06 N NH1 0 -31.209 22.656 -0.903 -WL4 N13 N NSP 0 -35.519 23.306 -4.856 -WL4 O05 O O 0 -31.395 23.589 1.154 -WL4 H1 H H 0 -36.090 21.411 -1.995 -WL4 H2 H H 0 -28.967 24.651 1.603 -WL4 H3 H H 0 -27.709 23.684 1.643 -WL4 H4 H H 0 -29.038 23.288 2.417 -WL4 H5 H H 0 -28.782 23.436 -0.411 -WL4 H6 H H 0 -27.822 21.481 0.572 -WL4 H7 H H 0 -28.978 21.142 -0.463 -WL4 H8 H H 0 -29.265 21.078 1.099 -WL4 H9 H H 0 -32.902 21.178 0.473 -WL4 H10 H H 0 -35.102 20.633 -0.046 -WL4 H11 H H 0 -32.642 23.322 -2.954 -WL4 H12 H H 0 -30.649 22.562 -1.569 +WL4 C10 C1 C CR16 0 -35.178 21.630 -2.129 +WL4 C01 C2 C CH3 0 -28.938 23.951 1.339 +WL4 C02 C3 C CH1 0 -29.097 22.862 0.274 +WL4 C03 C4 C CH3 0 -28.108 21.703 0.435 +WL4 C04 C5 C C 0 -30.526 22.340 0.293 +WL4 C07 C6 C CR6 0 -32.630 22.319 -1.179 +WL4 C08 C7 C CR16 0 -33.336 21.244 -0.631 +WL4 C09 C8 C CR16 0 -34.597 20.915 -1.102 +WL4 C11 C9 C CR6 0 -34.478 22.690 -2.687 +WL4 C12 C10 C CSP 0 -35.065 23.449 -3.762 +WL4 C14 C11 C CR16 0 -33.209 23.032 -2.229 +WL4 N06 N1 N NH1 0 -31.323 22.714 -0.763 +WL4 N13 N2 N NSP 0 -35.530 24.052 -4.615 +WL4 O05 O1 O O 0 -30.948 21.660 1.243 +WL4 H1 H1 H H 0 -36.036 21.399 -2.445 +WL4 H2 H2 H H 0 -29.592 24.653 1.182 +WL4 H3 H3 H H 0 -28.043 24.329 1.291 +WL4 H4 H4 H H 0 -29.082 23.570 2.222 +WL4 H5 H5 H H 0 -28.924 23.278 -0.608 +WL4 H6 H6 H H 0 -27.196 22.041 0.399 +WL4 H7 H7 H H 0 -28.241 21.063 -0.284 +WL4 H8 H8 H H 0 -28.256 21.262 1.289 +WL4 H9 H9 H H 0 -32.961 20.744 0.069 +WL4 H10 H10 H H 0 -35.064 20.192 -0.714 +WL4 H11 H11 H H 0 -32.749 23.758 -2.616 +WL4 H12 H12 H H 0 -30.982 23.329 -1.296 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WL4 C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WL4 C01 C(CCCH)(H)3 +WL4 C02 C(CH3)2(CNO)(H) +WL4 C03 C(CCCH)(H)3 +WL4 C04 C(NC[6a]H)(CCCH)(O) +WL4 C07 C[6a](C[6a]C[6a]H)2(NCH){1|C<2>,1|C<3>,1|H<1>} +WL4 C08 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +WL4 C09 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|N<3>} +WL4 C11 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|H<1>,1|N<3>} +WL4 C12 C(C[6a]C[6a]2)(N) +WL4 C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +WL4 N06 N(C[6a]C[6a]2)(CCO)(H) +WL4 N13 N(CC[6a]) +WL4 O05 O(CCN) +WL4 H1 H(C[6a]C[6a]2) +WL4 H2 H(CCHH) +WL4 H3 H(CCHH) +WL4 H4 H(CCHH) +WL4 H5 H(CC3) +WL4 H6 H(CCHH) +WL4 H7 H(CCHH) +WL4 H8 H(CCHH) +WL4 H9 H(C[6a]C[6a]2) +WL4 H10 H(C[6a]C[6a]2) +WL4 H11 H(C[6a]C[6a]2) +WL4 H12 H(NC[6a]C) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WL4 C12 N13 TRIPLE n 1.149 0.0200 1.149 0.0200 -WL4 C11 C12 SINGLE n 1.440 0.0100 1.440 0.0100 -WL4 C11 C14 SINGLE y 1.393 0.0100 1.393 0.0100 -WL4 C10 C11 DOUBLE y 1.388 0.0100 1.388 0.0100 -WL4 C07 C14 DOUBLE y 1.390 0.0100 1.390 0.0100 -WL4 C10 C09 SINGLE y 1.379 0.0100 1.379 0.0100 -WL4 C07 N06 SINGLE n 1.414 0.0100 1.414 0.0100 -WL4 C07 C08 SINGLE y 1.396 0.0100 1.396 0.0100 -WL4 C04 N06 SINGLE n 1.350 0.0120 1.350 0.0120 -WL4 C08 C09 DOUBLE y 1.387 0.0100 1.387 0.0100 -WL4 C02 C03 SINGLE n 1.516 0.0135 1.516 0.0135 +WL4 C12 N13 TRIPLE n 1.143 0.0104 1.143 0.0104 +WL4 C11 C12 SINGLE n 1.441 0.0100 1.441 0.0100 +WL4 C11 C14 SINGLE y 1.392 0.0100 1.392 0.0100 +WL4 C10 C11 DOUBLE y 1.389 0.0100 1.389 0.0100 +WL4 C07 C14 DOUBLE y 1.391 0.0100 1.391 0.0100 +WL4 C10 C09 SINGLE y 1.381 0.0100 1.381 0.0100 +WL4 C07 N06 SINGLE n 1.417 0.0100 1.417 0.0100 +WL4 C07 C08 SINGLE y 1.394 0.0100 1.394 0.0100 +WL4 C04 N06 SINGLE n 1.354 0.0139 1.354 0.0139 +WL4 C08 C09 DOUBLE y 1.385 0.0100 1.385 0.0100 +WL4 C02 C03 SINGLE n 1.517 0.0200 1.517 0.0200 WL4 C02 C04 SINGLE n 1.513 0.0100 1.513 0.0100 -WL4 C04 O05 DOUBLE n 1.223 0.0143 1.223 0.0143 -WL4 C01 C02 SINGLE n 1.516 0.0135 1.516 0.0135 -WL4 C10 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -WL4 C01 H2 SINGLE n 1.089 0.0100 0.973 0.0141 -WL4 C01 H3 SINGLE n 1.089 0.0100 0.973 0.0141 -WL4 C01 H4 SINGLE n 1.089 0.0100 0.973 0.0141 -WL4 C02 H5 SINGLE n 1.089 0.0100 0.989 0.0184 -WL4 C03 H6 SINGLE n 1.089 0.0100 0.973 0.0141 -WL4 C03 H7 SINGLE n 1.089 0.0100 0.973 0.0141 -WL4 C03 H8 SINGLE n 1.089 0.0100 0.973 0.0141 -WL4 C08 H9 SINGLE n 1.082 0.0130 0.943 0.0178 -WL4 C09 H10 SINGLE n 1.082 0.0130 0.937 0.0100 -WL4 C14 H11 SINGLE n 1.082 0.0130 0.943 0.0189 -WL4 N06 H12 SINGLE n 1.016 0.0100 0.874 0.0200 +WL4 C04 O05 DOUBLE n 1.234 0.0181 1.234 0.0181 +WL4 C01 C02 SINGLE n 1.517 0.0200 1.517 0.0200 +WL4 C10 H1 SINGLE n 1.085 0.0150 0.943 0.0163 +WL4 C01 H2 SINGLE n 1.092 0.0100 0.972 0.0148 +WL4 C01 H3 SINGLE n 1.092 0.0100 0.972 0.0148 +WL4 C01 H4 SINGLE n 1.092 0.0100 0.972 0.0148 +WL4 C02 H5 SINGLE n 1.092 0.0100 0.991 0.0161 +WL4 C03 H6 SINGLE n 1.092 0.0100 0.972 0.0148 +WL4 C03 H7 SINGLE n 1.092 0.0100 0.972 0.0148 +WL4 C03 H8 SINGLE n 1.092 0.0100 0.972 0.0148 +WL4 C08 H9 SINGLE n 1.085 0.0150 0.942 0.0189 +WL4 C09 H10 SINGLE n 1.085 0.0150 0.944 0.0135 +WL4 C14 H11 SINGLE n 1.085 0.0150 0.943 0.0181 +WL4 N06 H12 SINGLE n 1.013 0.0120 0.879 0.0200 loop_ _chem_comp_angle.comp_id @@ -90,49 +122,49 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -WL4 C11 C10 C09 119.265 1.50 -WL4 C11 C10 H1 120.608 1.50 -WL4 C09 C10 H1 120.128 1.50 -WL4 C02 C01 H2 109.497 1.50 -WL4 C02 C01 H3 109.497 1.50 -WL4 C02 C01 H4 109.497 1.50 -WL4 H2 C01 H3 109.411 1.50 -WL4 H2 C01 H4 109.411 1.50 -WL4 H3 C01 H4 109.411 1.50 -WL4 C03 C02 C04 109.966 1.68 -WL4 C03 C02 C01 111.110 1.50 -WL4 C03 C02 H5 108.717 1.50 -WL4 C04 C02 C01 109.966 1.68 -WL4 C04 C02 H5 108.633 1.50 -WL4 C01 C02 H5 108.717 1.50 -WL4 C02 C03 H6 109.497 1.50 -WL4 C02 C03 H7 109.497 1.50 -WL4 C02 C03 H8 109.497 1.50 -WL4 H6 C03 H7 109.411 1.50 -WL4 H6 C03 H8 109.411 1.50 -WL4 H7 C03 H8 109.411 1.50 -WL4 N06 C04 C02 114.725 1.50 -WL4 N06 C04 O05 123.123 1.50 -WL4 C02 C04 O05 122.152 1.50 -WL4 C14 C07 N06 120.005 3.00 -WL4 C14 C07 C08 119.677 1.50 -WL4 N06 C07 C08 120.318 3.00 -WL4 C07 C08 C09 119.913 1.50 -WL4 C07 C08 H9 119.978 1.50 -WL4 C09 C08 H9 120.110 1.50 -WL4 C10 C09 C08 120.566 1.50 -WL4 C10 C09 H10 119.813 1.50 -WL4 C08 C09 H10 119.621 1.50 -WL4 C12 C11 C14 119.169 1.50 -WL4 C12 C11 C10 119.869 1.50 -WL4 C14 C11 C10 120.962 1.50 -WL4 N13 C12 C11 177.968 1.50 -WL4 C11 C14 C07 119.618 1.50 -WL4 C11 C14 H11 120.411 1.50 -WL4 C07 C14 H11 119.971 1.50 -WL4 C07 N06 C04 127.603 1.60 -WL4 C07 N06 H12 115.794 1.69 -WL4 C04 N06 H12 116.603 1.54 +WL4 C11 C10 C09 119.128 1.50 +WL4 C11 C10 H1 120.650 1.50 +WL4 C09 C10 H1 120.221 1.50 +WL4 C02 C01 H2 109.489 1.50 +WL4 C02 C01 H3 109.489 1.50 +WL4 C02 C01 H4 109.489 1.50 +WL4 H2 C01 H3 109.390 1.50 +WL4 H2 C01 H4 109.390 1.50 +WL4 H3 C01 H4 109.390 1.50 +WL4 C03 C02 C04 109.959 2.08 +WL4 C03 C02 C01 111.504 3.00 +WL4 C03 C02 H5 108.651 1.50 +WL4 C04 C02 C01 109.959 2.08 +WL4 C04 C02 H5 108.551 1.50 +WL4 C01 C02 H5 108.651 1.50 +WL4 C02 C03 H6 109.489 1.50 +WL4 C02 C03 H7 109.489 1.50 +WL4 C02 C03 H8 109.489 1.50 +WL4 H6 C03 H7 109.390 1.50 +WL4 H6 C03 H8 109.390 1.50 +WL4 H7 C03 H8 109.390 1.50 +WL4 N06 C04 C02 115.147 1.50 +WL4 N06 C04 O05 122.779 1.64 +WL4 C02 C04 O05 122.074 1.50 +WL4 C14 C07 N06 119.920 3.00 +WL4 C14 C07 C08 119.725 1.50 +WL4 N06 C07 C08 120.356 3.00 +WL4 C07 C08 C09 119.916 1.50 +WL4 C07 C08 H9 119.950 1.50 +WL4 C09 C08 H9 120.134 1.50 +WL4 C10 C09 C08 120.628 1.50 +WL4 C10 C09 H10 119.783 1.50 +WL4 C08 C09 H10 119.590 1.50 +WL4 C12 C11 C14 119.136 1.50 +WL4 C12 C11 C10 119.826 1.50 +WL4 C14 C11 C10 121.038 1.50 +WL4 N13 C12 C11 180.000 3.00 +WL4 C11 C14 C07 119.565 1.50 +WL4 C11 C14 H11 120.518 1.50 +WL4 C07 C14 H11 119.917 1.50 +WL4 C07 N06 C04 127.503 2.51 +WL4 C07 N06 H12 115.778 3.00 +WL4 C04 N06 H12 116.719 2.26 loop_ _chem_comp_tor.comp_id @@ -144,18 +176,17 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -WL4 const_21 C08 C09 C10 C11 0.000 10.0 2 -WL4 const_sp2_sp2_2 C09 C10 C11 C12 180.000 5.0 2 -WL4 sp3_sp3_10 H2 C01 C02 C03 180.000 10.0 3 -WL4 sp3_sp3_1 C04 C02 C03 H6 180.000 10.0 3 -WL4 sp2_sp3_2 N06 C04 C02 C03 120.000 10.0 6 -WL4 sp2_sp2_5 C02 C04 N06 C07 180.000 5.0 2 -WL4 const_11 N06 C07 C14 C11 180.000 10.0 2 -WL4 sp2_sp2_1 C14 C07 N06 C04 180.000 5.0 2 -WL4 const_15 N06 C07 C08 C09 180.000 10.0 2 -WL4 const_17 C07 C08 C09 C10 0.000 10.0 2 -WL4 const_sp2_sp2_7 C12 C11 C14 C07 180.000 5.0 2 -WL4 other_tor_1 N13 C12 C11 C14 90.000 10.0 1 +WL4 const_0 C08 C09 C10 C11 0.000 0.0 1 +WL4 const_1 C09 C10 C11 C12 180.000 0.0 1 +WL4 sp3_sp3_1 H2 C01 C02 C03 180.000 10.0 3 +WL4 sp3_sp3_2 C04 C02 C03 H6 180.000 10.0 3 +WL4 sp2_sp3_1 N06 C04 C02 C03 120.000 20.0 6 +WL4 sp2_sp2_1 C02 C04 N06 C07 180.000 5.0 2 +WL4 const_2 N06 C07 C14 C11 180.000 0.0 1 +WL4 sp2_sp2_2 C14 C07 N06 C04 180.000 5.0 2 +WL4 const_3 N06 C07 C08 C09 180.000 0.0 1 +WL4 const_4 C07 C08 C09 C10 0.000 0.0 1 +WL4 const_5 C12 C11 C14 C07 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -179,10 +210,10 @@ WL4 plan-1 C10 0.020 WL4 plan-1 C11 0.020 WL4 plan-1 C12 0.020 WL4 plan-1 C14 0.020 -WL4 plan-1 H1 0.020 +WL4 plan-1 H1 0.020 WL4 plan-1 H10 0.020 WL4 plan-1 H11 0.020 -WL4 plan-1 H9 0.020 +WL4 plan-1 H9 0.020 WL4 plan-1 N06 0.020 WL4 plan-2 C02 0.020 WL4 plan-2 C04 0.020 @@ -193,26 +224,38 @@ WL4 plan-3 C07 0.020 WL4 plan-3 H12 0.020 WL4 plan-3 N06 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +WL4 ring-1 C10 YES +WL4 ring-1 C07 YES +WL4 ring-1 C08 YES +WL4 ring-1 C09 YES +WL4 ring-1 C11 YES +WL4 ring-1 C14 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -WL4 SMILES ACDLabs 12.01 c1ccc(NC(C(C)C)=O)cc1C#N -WL4 InChI InChI 1.03 InChI=1S/C11H12N2O/c1-8(2)11(14)13-10-5-3-4-9(6-10)7-12/h3-6,8H,1-2H3,(H,13,14) -WL4 InChIKey InChI 1.03 JWBISRKEEZGPFB-UHFFFAOYSA-N -WL4 SMILES_CANONICAL CACTVS 3.385 CC(C)C(=O)Nc1cccc(c1)C#N -WL4 SMILES CACTVS 3.385 CC(C)C(=O)Nc1cccc(c1)C#N -WL4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC(C)C(=O)Nc1cccc(c1)C#N -WL4 SMILES "OpenEye OEToolkits" 2.0.7 CC(C)C(=O)Nc1cccc(c1)C#N +WL4 SMILES ACDLabs 12.01 "c1ccc(NC(C(C)C)=O)cc1C#N" +WL4 InChI InChI 1.03 "InChI=1S/C11H12N2O/c1-8(2)11(14)13-10-5-3-4-9(6-10)7-12/h3-6,8H,1-2H3,(H,13,14)" +WL4 InChIKey InChI 1.03 JWBISRKEEZGPFB-UHFFFAOYSA-N +WL4 SMILES_CANONICAL CACTVS 3.385 "CC(C)C(=O)Nc1cccc(c1)C#N" +WL4 SMILES CACTVS 3.385 "CC(C)C(=O)Nc1cccc(c1)C#N" +WL4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C(=O)Nc1cccc(c1)C#N" +WL4 SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)C(=O)Nc1cccc(c1)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -WL4 acedrg 243 "dictionary generator" -WL4 acedrg_database 11 "data source" -WL4 rdkit 2017.03.2 "Chemoinformatics tool" -WL4 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WL4 acedrg 326 "dictionary generator" +WL4 acedrg_database 12 "data source" +WL4 rdkit 2023.03.3 "Chemoinformatics tool" +WL4 servalcat 0.4.120 'optimization tool' diff --git a/w/WOW.cif b/w/WOW.cif index ce8ef4442..ccae19fd9 100644 --- a/w/WOW.cif +++ b/w/WOW.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,129 +7,185 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -WOW WOW 2-chloro-4-{(2-methylbenzyl)[(3S)-1-(methylsulfonyl)pyrrolidin-3-yl]amino}benzonitrile NON-POLYMER 49 27 . -# +WOW WOW "2-chloro-4-{(2-methylbenzyl)[(3S)-1-(methylsulfonyl)pyrrolidin-3-yl]amino}benzonitrile" NON-POLYMER 49 27 . + data_comp_WOW -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WOW C01 C CH3 0 11.919 12.868 11.942 -WOW C02 C CR6 0 11.992 14.386 11.879 -WOW C03 C CR16 0 12.384 15.081 13.017 -WOW C04 C CR16 0 12.472 16.461 13.030 -WOW C05 C CR16 0 12.166 17.176 11.893 -WOW C06 C CR16 0 11.778 16.511 10.743 -WOW C07 C CR6 0 11.670 15.116 10.705 -WOW C08 C CH2 0 11.244 14.381 9.447 -WOW N09 N N 0 10.551 15.156 8.408 -WOW C10 C CH1 0 9.064 15.401 8.527 -WOW C11 C CH2 0 8.253 14.132 8.251 -WOW C12 C CH2 0 7.883 13.554 9.603 -WOW N13 N NT 0 8.204 14.610 10.571 -WOW C14 C CH2 0 8.508 15.869 9.874 -WOW S15 S S3 0 7.570 14.609 12.064 -WOW C16 C CH3 0 7.545 12.950 12.625 -WOW O17 O O 0 6.213 15.063 11.932 -WOW O18 O O 0 8.475 15.355 12.894 -WOW C19 C CR6 0 11.234 15.539 7.249 -WOW C20 C CR16 0 12.445 16.244 7.330 -WOW C21 C CR16 0 13.116 16.611 6.180 -WOW C22 C CR6 0 12.594 16.279 4.930 -WOW C23 C CSP 0 13.309 16.672 3.736 -WOW N24 N NSP 0 13.844 16.987 2.769 -WOW C25 C CR6 0 11.389 15.571 4.847 -WOW CL26 CL CL 0 10.705 15.137 3.309 -WOW C27 C CR16 0 10.717 15.198 6.000 -WOW H01 H H 0 12.241 12.555 12.803 -WOW H01A H H 0 12.467 12.487 11.237 -WOW H01B H H 0 10.998 12.583 11.823 -WOW H03 H H 0 12.595 14.599 13.799 -WOW H04 H H 0 12.741 16.911 13.815 -WOW H05 H H 0 12.225 18.118 11.896 -WOW H06 H H 0 11.563 17.011 9.977 -WOW H08 H H 0 10.658 13.642 9.706 -WOW H08A H H 0 12.045 13.979 9.047 -WOW H10 H H 0 8.809 16.078 7.851 -WOW H11 H H 0 7.442 14.347 7.736 -WOW H11A H H 0 8.787 13.485 7.736 -WOW H12 H H 0 8.402 12.744 9.790 -WOW H12A H H 0 6.929 13.331 9.638 -WOW H14 H H 0 7.694 16.402 9.752 -WOW H14A H H 0 9.155 16.401 10.370 -WOW H16 H H 0 8.317 12.480 12.276 -WOW H16A H H 0 6.736 12.517 12.316 -WOW H16B H H 0 7.570 12.937 13.594 -WOW H20 H H 0 12.805 16.467 8.167 -WOW H21 H H 0 13.927 17.088 6.244 -WOW H27 H H 0 9.902 14.722 5.941 +WOW C01 C01 C CH3 0 11.799 12.934 12.102 +WOW C02 C02 C CR6 0 11.999 14.434 11.924 +WOW C03 C03 C CR16 0 12.377 15.179 13.037 +WOW C04 C04 C CR16 0 12.581 16.542 12.966 +WOW C05 C05 C CR16 0 12.412 17.199 11.772 +WOW C06 C06 C CR16 0 12.041 16.494 10.645 +WOW C07 C07 C CR6 0 11.821 15.115 10.677 +WOW C08 C08 C CH2 0 11.412 14.374 9.419 +WOW N09 N09 N NH0 0 10.629 15.069 8.360 +WOW C10 C10 C CH1 0 9.101 15.266 8.589 +WOW C11 C11 C CH2 0 8.291 13.980 8.281 +WOW C12 C12 C CH2 0 7.785 13.426 9.613 +WOW N13 N13 N N30 0 8.163 14.441 10.621 +WOW C14 C14 C CH2 0 8.516 15.692 9.942 +WOW S15 S15 S S3 0 7.471 14.497 12.087 +WOW C16 C16 C CH3 0 7.708 12.926 12.897 +WOW O17 O17 O O 0 6.066 14.672 11.879 +WOW O18 O18 O O 0 8.179 15.475 12.858 +WOW C19 C19 C CR6 0 11.284 15.561 7.144 +WOW C20 C20 C CR16 0 12.614 16.055 7.157 +WOW C21 C21 C CR16 0 13.212 16.541 6.016 +WOW C22 C22 C CR6 0 12.515 16.591 4.818 +WOW C23 C23 C CSP 0 13.158 17.108 3.631 +WOW N24 N24 N NSP 0 13.666 17.519 2.693 +WOW C25 C25 C CR6 0 11.199 16.138 4.777 +WOW CL26 CL26 CL CL 0 10.285 16.180 3.300 +WOW C27 C27 C CR16 0 10.580 15.655 5.914 +WOW H01 H01 H H 0 12.023 12.668 13.010 +WOW H01A H01A H H 0 12.375 12.451 11.485 +WOW H01B H01B H H 0 10.871 12.705 11.924 +WOW H03 H03 H H 0 12.497 14.739 13.864 +WOW H04 H04 H H 0 12.837 17.022 13.738 +WOW H05 H05 H H 0 12.551 18.131 11.721 +WOW H06 H06 H H 0 11.924 16.958 9.833 +WOW H08 H08 H H 0 10.889 13.589 9.686 +WOW H08A H08A H H 0 12.232 14.022 9.005 +WOW H10 H10 H H 0 8.817 15.959 7.946 +WOW H11 H11 H H 0 8.866 13.318 7.839 +WOW H11A H11A H H 0 7.532 14.193 7.695 +WOW H12 H12 H H 0 8.209 12.561 9.818 +WOW H12A H12A H H 0 6.809 13.304 9.595 +WOW H14 H14 H H 0 7.757 16.227 9.821 +WOW H14A H14A H H 0 9.137 16.175 10.441 +WOW H16 H16 H H 0 8.658 12.742 12.974 +WOW H16A H16A H H 0 7.283 12.225 12.379 +WOW H16B H16B H H 0 7.313 12.958 13.782 +WOW H20 H20 H H 0 13.115 16.033 7.952 +WOW H21 H21 H H 0 14.103 16.845 6.054 +WOW H27 H27 H H 0 9.700 15.342 5.856 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WOW C01 C(C[6a]C[6a]2)(H)3 +WOW C02 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<3>,2|H<1>} +WOW C03 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +WOW C04 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +WOW C05 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +WOW C06 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +WOW C07 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CHHN){1|C<3>,2|H<1>} +WOW C08 C(C[6a]C[6a]2)(NC[6a]C[5])(H)2 +WOW N09 N(C[6a]C[6a]2)(C[5]C[5]2H)(CC[6a]HH) +WOW C10 C[5](C[5]C[5]HH)(C[5]N[5]HH)(NC[6a]C)(H){1|S<4>,2|H<1>} +WOW C11 C[5](C[5]C[5]HN)(C[5]N[5]HH)(H)2{1|S<4>,2|H<1>} +WOW C12 C[5](C[5]C[5]HH)(N[5]C[5]S)(H)2{1|N<3>,3|H<1>} +WOW N13 N[5](C[5]C[5]HH)2(SCOO){1|N<3>,3|H<1>} +WOW C14 C[5](C[5]C[5]HN)(N[5]C[5]S)(H)2{4|H<1>} +WOW S15 S(N[5]C[5]2)(CH3)(O)2 +WOW C16 C(SN[5]OO)(H)3 +WOW O17 O(SN[5]CO) +WOW O18 O(SN[5]CO) +WOW C19 C[6a](C[6a]C[6a]H)2(NC[5]C){1|Cl<1>,1|C<3>,1|H<1>} +WOW C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +WOW C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|N<3>} +WOW C22 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +WOW C23 C(C[6a]C[6a]2)(N) +WOW N24 N(CC[6a]) +WOW C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(Cl){1|C<3>,1|H<1>,1|N<3>} +WOW CL26 Cl(C[6a]C[6a]2) +WOW C27 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +WOW H01 H(CC[6a]HH) +WOW H01A H(CC[6a]HH) +WOW H01B H(CC[6a]HH) +WOW H03 H(C[6a]C[6a]2) +WOW H04 H(C[6a]C[6a]2) +WOW H05 H(C[6a]C[6a]2) +WOW H06 H(C[6a]C[6a]2) +WOW H08 H(CC[6a]HN) +WOW H08A H(CC[6a]HN) +WOW H10 H(C[5]C[5]2N) +WOW H11 H(C[5]C[5]2H) +WOW H11A H(C[5]C[5]2H) +WOW H12 H(C[5]C[5]N[5]H) +WOW H12A H(C[5]C[5]N[5]H) +WOW H14 H(C[5]C[5]N[5]H) +WOW H14A H(C[5]C[5]N[5]H) +WOW H16 H(CHHS) +WOW H16A H(CHHS) +WOW H16B H(CHHS) +WOW H20 H(C[6a]C[6a]2) +WOW H21 H(C[6a]C[6a]2) +WOW H27 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WOW C01 C02 SINGLE n 1.510 0.0199 1.510 0.0199 -WOW C02 C07 DOUBLE y 1.395 0.0166 1.395 0.0166 -WOW C02 C03 SINGLE y 1.385 0.0100 1.385 0.0100 -WOW C03 C04 DOUBLE y 1.381 0.0104 1.381 0.0104 -WOW C04 C05 SINGLE y 1.375 0.0129 1.375 0.0129 -WOW C05 C06 DOUBLE y 1.381 0.0104 1.381 0.0104 -WOW C06 C07 SINGLE y 1.392 0.0100 1.392 0.0100 -WOW C07 C08 SINGLE n 1.510 0.0100 1.510 0.0100 -WOW C08 N09 SINGLE n 1.461 0.0115 1.461 0.0115 -WOW N09 C19 SINGLE n 1.373 0.0197 1.373 0.0197 -WOW N09 C10 SINGLE n 1.476 0.0200 1.476 0.0200 -WOW C10 C11 SINGLE n 1.524 0.0200 1.524 0.0200 -WOW C10 C14 SINGLE n 1.531 0.0175 1.531 0.0175 -WOW C11 C12 SINGLE n 1.504 0.0199 1.504 0.0199 -WOW C12 N13 SINGLE n 1.467 0.0100 1.467 0.0100 -WOW N13 C14 SINGLE n 1.474 0.0135 1.474 0.0135 -WOW N13 S15 SINGLE n 1.622 0.0107 1.622 0.0107 -WOW S15 C16 SINGLE n 1.751 0.0100 1.751 0.0100 -WOW S15 O17 DOUBLE n 1.437 0.0100 1.437 0.0100 -WOW S15 O18 DOUBLE n 1.437 0.0100 1.437 0.0100 -WOW C19 C27 SINGLE y 1.387 0.0100 1.387 0.0100 -WOW C19 C20 DOUBLE y 1.395 0.0124 1.395 0.0124 -WOW C20 C21 SINGLE y 1.377 0.0100 1.377 0.0100 -WOW C21 C22 DOUBLE y 1.392 0.0100 1.392 0.0100 -WOW C22 C23 SINGLE n 1.446 0.0100 1.446 0.0100 -WOW C22 C25 SINGLE y 1.396 0.0100 1.396 0.0100 -WOW C23 N24 TRIPLE n 1.149 0.0200 1.149 0.0200 -WOW C25 CL26 SINGLE n 1.738 0.0100 1.738 0.0100 -WOW C25 C27 DOUBLE y 1.380 0.0128 1.380 0.0128 -WOW C01 H01 SINGLE n 1.089 0.0100 0.971 0.0135 -WOW C01 H01A SINGLE n 1.089 0.0100 0.971 0.0135 -WOW C01 H01B SINGLE n 1.089 0.0100 0.971 0.0135 -WOW C03 H03 SINGLE n 1.082 0.0130 0.942 0.0167 -WOW C04 H04 SINGLE n 1.082 0.0130 0.944 0.0175 -WOW C05 H05 SINGLE n 1.082 0.0130 0.944 0.0175 -WOW C06 H06 SINGLE n 1.082 0.0130 0.942 0.0167 -WOW C08 H08 SINGLE n 1.089 0.0100 0.981 0.0161 -WOW C08 H08A SINGLE n 1.089 0.0100 0.981 0.0161 -WOW C10 H10 SINGLE n 1.089 0.0100 0.990 0.0173 -WOW C11 H11 SINGLE n 1.089 0.0100 0.984 0.0106 -WOW C11 H11A SINGLE n 1.089 0.0100 0.984 0.0106 -WOW C12 H12 SINGLE n 1.089 0.0100 0.980 0.0115 -WOW C12 H12A SINGLE n 1.089 0.0100 0.980 0.0115 -WOW C14 H14 SINGLE n 1.089 0.0100 0.981 0.0178 -WOW C14 H14A SINGLE n 1.089 0.0100 0.981 0.0178 -WOW C16 H16 SINGLE n 1.089 0.0100 0.969 0.0100 -WOW C16 H16A SINGLE n 1.089 0.0100 0.969 0.0100 -WOW C16 H16B SINGLE n 1.089 0.0100 0.969 0.0100 -WOW C20 H20 SINGLE n 1.082 0.0130 0.941 0.0138 -WOW C21 H21 SINGLE n 1.082 0.0130 0.943 0.0118 -WOW C27 H27 SINGLE n 1.082 0.0130 0.946 0.0200 +WOW C01 C02 SINGLE n 1.510 0.0159 1.510 0.0159 +WOW C02 C07 DOUBLE y 1.400 0.0188 1.400 0.0188 +WOW C02 C03 SINGLE y 1.388 0.0108 1.388 0.0108 +WOW C03 C04 DOUBLE y 1.382 0.0114 1.382 0.0114 +WOW C04 C05 SINGLE y 1.377 0.0124 1.377 0.0124 +WOW C05 C06 DOUBLE y 1.382 0.0114 1.382 0.0114 +WOW C06 C07 SINGLE y 1.394 0.0100 1.394 0.0100 +WOW C07 C08 SINGLE n 1.507 0.0100 1.507 0.0100 +WOW C08 N09 SINGLE n 1.463 0.0125 1.463 0.0125 +WOW N09 C19 SINGLE n 1.377 0.0200 1.377 0.0200 +WOW N09 C10 SINGLE n 1.476 0.0200 1.476 0.0200 +WOW C10 C11 SINGLE n 1.539 0.0159 1.539 0.0159 +WOW C10 C14 SINGLE n 1.530 0.0101 1.530 0.0101 +WOW C11 C12 SINGLE n 1.527 0.0100 1.527 0.0100 +WOW C12 N13 SINGLE n 1.474 0.0127 1.474 0.0127 +WOW N13 C14 SINGLE n 1.466 0.0114 1.466 0.0114 +WOW N13 S15 SINGLE n 1.616 0.0100 1.616 0.0100 +WOW S15 C16 SINGLE n 1.777 0.0200 1.777 0.0200 +WOW S15 O17 DOUBLE n 1.431 0.0100 1.431 0.0100 +WOW S15 O18 DOUBLE n 1.431 0.0100 1.431 0.0100 +WOW C19 C27 SINGLE y 1.399 0.0150 1.399 0.0150 +WOW C19 C20 DOUBLE y 1.398 0.0149 1.398 0.0149 +WOW C20 C21 SINGLE y 1.378 0.0104 1.378 0.0104 +WOW C21 C22 DOUBLE y 1.391 0.0111 1.391 0.0111 +WOW C22 C23 SINGLE n 1.445 0.0100 1.445 0.0100 +WOW C22 C25 SINGLE y 1.396 0.0100 1.396 0.0100 +WOW C23 N24 TRIPLE n 1.143 0.0104 1.143 0.0104 +WOW C25 CL26 SINGLE n 1.738 0.0106 1.738 0.0106 +WOW C25 C27 DOUBLE y 1.381 0.0135 1.381 0.0135 +WOW C01 H01 SINGLE n 1.092 0.0100 0.972 0.0144 +WOW C01 H01A SINGLE n 1.092 0.0100 0.972 0.0144 +WOW C01 H01B SINGLE n 1.092 0.0100 0.972 0.0144 +WOW C03 H03 SINGLE n 1.085 0.0150 0.944 0.0143 +WOW C04 H04 SINGLE n 1.085 0.0150 0.944 0.0180 +WOW C05 H05 SINGLE n 1.085 0.0150 0.944 0.0180 +WOW C06 H06 SINGLE n 1.085 0.0150 0.944 0.0143 +WOW C08 H08 SINGLE n 1.092 0.0100 0.984 0.0179 +WOW C08 H08A SINGLE n 1.092 0.0100 0.984 0.0179 +WOW C10 H10 SINGLE n 1.092 0.0100 0.988 0.0104 +WOW C11 H11 SINGLE n 1.092 0.0100 0.982 0.0155 +WOW C11 H11A SINGLE n 1.092 0.0100 0.982 0.0155 +WOW C12 H12 SINGLE n 1.092 0.0100 0.984 0.0100 +WOW C12 H12A SINGLE n 1.092 0.0100 0.984 0.0100 +WOW C14 H14 SINGLE n 1.092 0.0100 0.935 0.0200 +WOW C14 H14A SINGLE n 1.092 0.0100 0.935 0.0200 +WOW C16 H16 SINGLE n 1.092 0.0100 0.970 0.0200 +WOW C16 H16A SINGLE n 1.092 0.0100 0.970 0.0200 +WOW C16 H16B SINGLE n 1.092 0.0100 0.970 0.0200 +WOW C20 H20 SINGLE n 1.085 0.0150 0.942 0.0140 +WOW C21 H21 SINGLE n 1.085 0.0150 0.942 0.0168 +WOW C27 H27 SINGLE n 1.085 0.0150 0.938 0.0190 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -138,97 +193,98 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -WOW C02 C01 H01 109.545 1.50 -WOW C02 C01 H01A 109.545 1.50 -WOW C02 C01 H01B 109.545 1.50 -WOW H01 C01 H01A 109.348 1.50 -WOW H01 C01 H01B 109.348 1.50 -WOW H01A C01 H01B 109.348 1.50 -WOW C01 C02 C07 122.051 1.50 -WOW C01 C02 C03 119.121 1.50 -WOW C07 C02 C03 118.829 1.50 -WOW C02 C03 C04 121.347 1.50 -WOW C02 C03 H03 119.092 1.50 -WOW C04 C03 H03 119.561 1.50 -WOW C03 C04 C05 119.915 1.50 -WOW C03 C04 H04 119.997 1.50 -WOW C05 C04 H04 120.088 1.50 -WOW C04 C05 C06 119.915 1.50 -WOW C04 C05 H05 120.088 1.50 -WOW C06 C05 H05 119.997 1.50 -WOW C05 C06 C07 121.165 1.50 -WOW C05 C06 H06 119.637 1.50 -WOW C07 C06 H06 119.198 1.50 -WOW C02 C07 C06 118.829 1.50 -WOW C02 C07 C08 120.348 1.50 -WOW C06 C07 C08 120.823 1.50 -WOW C07 C08 N09 113.852 1.59 -WOW C07 C08 H08 109.005 1.50 -WOW C07 C08 H08A 109.005 1.50 -WOW N09 C08 H08 108.777 1.50 -WOW N09 C08 H08A 108.777 1.50 -WOW H08 C08 H08A 107.838 1.50 -WOW C08 N09 C19 120.207 1.50 -WOW C08 N09 C10 117.042 2.13 -WOW C19 N09 C10 122.751 2.76 -WOW N09 C10 C11 112.360 2.19 -WOW N09 C10 C14 112.360 2.19 -WOW N09 C10 H10 108.828 1.83 -WOW C11 C10 C14 104.443 2.26 -WOW C11 C10 H10 108.708 1.50 -WOW C14 C10 H10 108.495 1.50 -WOW C10 C11 C12 104.455 1.77 -WOW C10 C11 H11 110.783 1.50 -WOW C10 C11 H11A 110.783 1.50 -WOW C12 C11 H11 110.776 1.50 -WOW C12 C11 H11A 110.776 1.50 -WOW H11 C11 H11A 108.877 1.50 -WOW C11 C12 N13 103.569 1.50 -WOW C11 C12 H12 111.137 1.50 -WOW C11 C12 H12A 111.137 1.50 -WOW N13 C12 H12 110.985 1.50 -WOW N13 C12 H12A 110.985 1.50 -WOW H12 C12 H12A 109.043 1.50 -WOW C12 N13 C14 109.908 2.04 -WOW C12 N13 S15 121.536 1.63 -WOW C14 N13 S15 121.536 1.63 -WOW C10 C14 N13 103.800 1.59 -WOW C10 C14 H14 111.532 1.50 -WOW C10 C14 H14A 111.532 1.50 -WOW N13 C14 H14 111.097 1.50 -WOW N13 C14 H14A 111.097 1.50 -WOW H14 C14 H14A 109.055 1.50 -WOW N13 S15 C16 107.834 1.50 -WOW N13 S15 O17 106.908 1.50 -WOW N13 S15 O18 106.908 1.50 -WOW C16 S15 O17 108.901 1.50 -WOW C16 S15 O18 108.901 1.50 -WOW O17 S15 O18 119.355 1.50 -WOW S15 C16 H16 109.465 1.50 -WOW S15 C16 H16A 109.465 1.50 -WOW S15 C16 H16B 109.465 1.50 -WOW H16 C16 H16A 109.477 1.50 -WOW H16 C16 H16B 109.477 1.50 -WOW H16A C16 H16B 109.477 1.50 -WOW N09 C19 C27 119.828 1.50 -WOW N09 C19 C20 119.828 1.50 -WOW C27 C19 C20 120.344 2.01 -WOW C19 C20 C21 120.105 1.50 -WOW C19 C20 H20 119.877 1.50 -WOW C21 C20 H20 120.018 1.50 -WOW C20 C21 C22 120.047 1.50 -WOW C20 C21 H21 119.726 1.50 -WOW C22 C21 H21 120.227 1.50 -WOW C21 C22 C23 119.398 1.50 -WOW C21 C22 C25 120.093 1.50 -WOW C23 C22 C25 120.509 1.50 -WOW C22 C23 N24 177.968 1.50 -WOW C22 C25 CL26 120.992 1.50 -WOW C22 C25 C27 120.164 1.50 -WOW CL26 C25 C27 118.844 1.50 -WOW C19 C27 C25 119.248 1.50 -WOW C19 C27 H27 120.126 1.50 -WOW C25 C27 H27 120.626 1.50 +WOW C02 C01 H01 109.560 1.50 +WOW C02 C01 H01A 109.560 1.50 +WOW C02 C01 H01B 109.560 1.50 +WOW H01 C01 H01A 109.334 1.91 +WOW H01 C01 H01B 109.334 1.91 +WOW H01A C01 H01B 109.334 1.91 +WOW C01 C02 C07 121.940 1.85 +WOW C01 C02 C03 119.239 1.50 +WOW C07 C02 C03 118.821 1.50 +WOW C02 C03 C04 121.277 1.50 +WOW C02 C03 H03 119.137 1.50 +WOW C04 C03 H03 119.586 1.50 +WOW C03 C04 C05 119.943 1.50 +WOW C03 C04 H04 119.973 1.50 +WOW C05 C04 H04 120.083 1.50 +WOW C04 C05 C06 119.943 1.50 +WOW C04 C05 H05 120.083 1.50 +WOW C06 C05 H05 119.973 1.50 +WOW C05 C06 C07 121.190 1.50 +WOW C05 C06 H06 119.639 1.50 +WOW C07 C06 H06 119.174 1.50 +WOW C02 C07 C06 118.821 1.50 +WOW C02 C07 C08 120.277 1.75 +WOW C06 C07 C08 120.901 2.06 +WOW C07 C08 N09 113.823 3.00 +WOW C07 C08 H08 109.011 1.50 +WOW C07 C08 H08A 109.011 1.50 +WOW N09 C08 H08 108.765 1.50 +WOW N09 C08 H08A 108.765 1.50 +WOW H08 C08 H08A 107.846 1.50 +WOW C08 N09 C19 119.705 3.00 +WOW C08 N09 C10 117.898 3.00 +WOW C19 N09 C10 122.397 3.00 +WOW N09 C10 C11 112.163 3.00 +WOW N09 C10 C14 112.163 3.00 +WOW N09 C10 H10 108.742 3.00 +WOW C11 C10 C14 102.457 1.50 +WOW C11 C10 H10 108.761 1.57 +WOW C14 C10 H10 108.725 1.81 +WOW C10 C11 C12 104.732 2.46 +WOW C10 C11 H11 110.749 1.50 +WOW C10 C11 H11A 110.749 1.50 +WOW C12 C11 H11 110.795 1.50 +WOW C12 C11 H11A 110.795 1.50 +WOW H11 C11 H11A 112.419 3.00 +WOW C11 C12 N13 103.411 1.50 +WOW C11 C12 H12 111.142 1.50 +WOW C11 C12 H12A 111.142 1.50 +WOW N13 C12 H12 110.820 1.50 +WOW N13 C12 H12A 110.820 1.50 +WOW H12 C12 H12A 109.058 1.50 +WOW C12 N13 C14 110.082 3.00 +WOW C12 N13 S15 120.616 2.85 +WOW C14 N13 S15 120.616 2.85 +WOW C10 C14 N13 103.735 2.42 +WOW C10 C14 H14 111.452 2.02 +WOW C10 C14 H14A 111.452 2.02 +WOW N13 C14 H14 111.062 1.50 +WOW N13 C14 H14A 111.062 1.50 +WOW H14 C14 H14A 109.026 1.64 +WOW N13 S15 C16 107.696 1.50 +WOW N13 S15 O17 106.996 1.50 +WOW N13 S15 O18 106.996 1.50 +WOW C16 S15 O17 108.299 1.50 +WOW C16 S15 O18 108.299 1.50 +WOW O17 S15 O18 119.385 1.50 +WOW S15 C16 H16 109.462 1.50 +WOW S15 C16 H16A 109.462 1.50 +WOW S15 C16 H16B 109.462 1.50 +WOW H16 C16 H16A 109.524 1.50 +WOW H16 C16 H16B 109.524 1.50 +WOW H16A C16 H16B 109.524 1.50 +WOW N09 C19 C27 119.858 1.50 +WOW N09 C19 C20 119.858 1.50 +WOW C27 C19 C20 120.283 3.00 +WOW C19 C20 C21 120.239 1.50 +WOW C19 C20 H20 119.956 1.50 +WOW C21 C20 H20 119.805 1.50 +WOW C20 C21 C22 120.322 1.50 +WOW C20 C21 H21 119.556 1.50 +WOW C22 C21 H21 120.121 1.50 +WOW C21 C22 C23 119.751 1.50 +WOW C21 C22 C25 119.515 1.50 +WOW C23 C22 C25 120.734 1.50 +WOW C22 C23 N24 180.000 3.00 +WOW C22 C25 CL26 121.225 1.50 +WOW C22 C25 C27 120.271 1.61 +WOW CL26 C25 C27 118.504 1.50 +WOW C19 C27 C25 119.368 1.50 +WOW C19 C27 H27 119.992 1.50 +WOW C25 C27 H27 120.640 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -239,31 +295,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -WOW sp2_sp3_1 C07 C02 C01 H01 150.000 10.0 6 -WOW sp3_sp3_10 C10 C11 C12 N13 -60.000 10.0 3 -WOW sp3_sp3_20 C11 C12 N13 S15 180.000 10.0 3 -WOW sp3_sp3_26 C10 C14 N13 S15 60.000 10.0 3 -WOW sp3_sp3_42 C12 N13 S15 C16 60.000 10.0 3 -WOW sp3_sp3_46 H16 C16 S15 O17 180.000 10.0 3 -WOW const_47 N09 C19 C20 C21 180.000 10.0 2 -WOW const_23 N09 C19 C27 C25 180.000 10.0 2 -WOW const_37 C19 C20 C21 C22 0.000 10.0 2 -WOW const_43 C01 C02 C03 C04 180.000 10.0 2 -WOW const_sp2_sp2_4 C01 C02 C07 C08 0.000 5.0 2 -WOW const_34 C20 C21 C22 C23 180.000 10.0 2 -WOW other_tor_1 N24 C23 C22 C21 90.000 10.0 1 -WOW const_32 C23 C22 C25 CL26 0.000 10.0 2 -WOW const_27 CL26 C25 C27 C19 180.000 10.0 2 -WOW const_17 C02 C03 C04 C05 0.000 10.0 2 -WOW const_13 C03 C04 C05 C06 0.000 10.0 2 -WOW const_sp2_sp2_9 C04 C05 C06 C07 0.000 5.0 2 -WOW const_sp2_sp2_6 C05 C06 C07 C08 180.000 5.0 2 -WOW sp2_sp3_8 C02 C07 C08 N09 -90.000 10.0 6 -WOW sp2_sp3_14 C19 N09 C08 C07 120.000 10.0 6 -WOW sp2_sp2_1 C27 C19 N09 C08 180.000 5.0 2 -WOW sp2_sp3_19 C08 N09 C10 C11 0.000 10.0 6 -WOW sp3_sp3_4 N09 C10 C11 C12 -60.000 10.0 3 -WOW sp3_sp3_34 N09 C10 C14 N13 60.000 10.0 3 +WOW sp2_sp3_1 C07 C02 C01 H01 150.000 20.0 6 +WOW sp3_sp3_1 C10 C11 C12 N13 -60.000 10.0 3 +WOW sp3_sp3_2 C11 C12 N13 S15 180.000 10.0 3 +WOW sp3_sp3_3 C10 C14 N13 S15 60.000 10.0 3 +WOW sp3_sp3_4 C12 N13 S15 C16 60.000 10.0 3 +WOW sp3_sp3_5 H16 C16 S15 O17 180.000 10.0 3 +WOW const_0 N09 C19 C20 C21 180.000 0.0 1 +WOW const_1 N09 C19 C27 C25 180.000 0.0 1 +WOW const_2 C19 C20 C21 C22 0.000 0.0 1 +WOW const_3 C01 C02 C03 C04 180.000 0.0 1 +WOW const_4 C01 C02 C07 C08 0.000 0.0 1 +WOW const_5 C20 C21 C22 C23 180.000 0.0 1 +WOW const_6 C23 C22 C25 CL26 0.000 0.0 1 +WOW const_7 CL26 C25 C27 C19 180.000 0.0 1 +WOW const_8 C02 C03 C04 C05 0.000 0.0 1 +WOW const_9 C03 C04 C05 C06 0.000 0.0 1 +WOW const_10 C04 C05 C06 C07 0.000 0.0 1 +WOW const_11 C05 C06 C07 C08 180.000 0.0 1 +WOW sp2_sp3_2 C02 C07 C08 N09 -90.000 20.0 6 +WOW sp2_sp3_3 C19 N09 C08 C07 120.000 20.0 6 +WOW sp2_sp2_1 C27 C19 N09 C08 180.000 5.0 2 +WOW sp2_sp3_4 C08 N09 C10 C11 0.000 20.0 6 +WOW sp3_sp3_6 N09 C10 C11 C12 -60.000 10.0 3 +WOW sp3_sp3_7 N09 C10 C14 N13 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -272,61 +328,87 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -WOW chir_1 C10 N09 C14 C11 positive -WOW chir_2 N13 S15 C14 C12 positive -WOW chir_3 S15 O17 O18 N13 both +WOW chir_1 C10 N09 C14 C11 positive +WOW chir_2 N13 S15 C14 C12 both +WOW chir_3 S15 O17 O18 N13 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -WOW plan-1 C19 0.020 -WOW plan-1 C20 0.020 -WOW plan-1 C21 0.020 -WOW plan-1 C22 0.020 -WOW plan-1 C23 0.020 -WOW plan-1 C25 0.020 -WOW plan-1 C27 0.020 -WOW plan-1 CL26 0.020 -WOW plan-1 H20 0.020 -WOW plan-1 H21 0.020 -WOW plan-1 H27 0.020 -WOW plan-1 N09 0.020 -WOW plan-2 C01 0.020 -WOW plan-2 C02 0.020 -WOW plan-2 C03 0.020 -WOW plan-2 C04 0.020 -WOW plan-2 C05 0.020 -WOW plan-2 C06 0.020 -WOW plan-2 C07 0.020 -WOW plan-2 C08 0.020 -WOW plan-2 H03 0.020 -WOW plan-2 H04 0.020 -WOW plan-2 H05 0.020 -WOW plan-2 H06 0.020 -WOW plan-3 C08 0.020 -WOW plan-3 C10 0.020 -WOW plan-3 C19 0.020 -WOW plan-3 N09 0.020 +WOW plan-1 C19 0.020 +WOW plan-1 C20 0.020 +WOW plan-1 C21 0.020 +WOW plan-1 C22 0.020 +WOW plan-1 C23 0.020 +WOW plan-1 C25 0.020 +WOW plan-1 C27 0.020 +WOW plan-1 CL26 0.020 +WOW plan-1 H20 0.020 +WOW plan-1 H21 0.020 +WOW plan-1 H27 0.020 +WOW plan-1 N09 0.020 +WOW plan-2 C01 0.020 +WOW plan-2 C02 0.020 +WOW plan-2 C03 0.020 +WOW plan-2 C04 0.020 +WOW plan-2 C05 0.020 +WOW plan-2 C06 0.020 +WOW plan-2 C07 0.020 +WOW plan-2 C08 0.020 +WOW plan-2 H03 0.020 +WOW plan-2 H04 0.020 +WOW plan-2 H05 0.020 +WOW plan-2 H06 0.020 +WOW plan-3 C08 0.020 +WOW plan-3 C10 0.020 +WOW plan-3 C19 0.020 +WOW plan-3 N09 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +WOW ring-1 C10 NO +WOW ring-1 C11 NO +WOW ring-1 C12 NO +WOW ring-1 N13 NO +WOW ring-1 C14 NO +WOW ring-2 C19 YES +WOW ring-2 C20 YES +WOW ring-2 C21 YES +WOW ring-2 C22 YES +WOW ring-2 C25 YES +WOW ring-2 C27 YES +WOW ring-3 C02 YES +WOW ring-3 C03 YES +WOW ring-3 C04 YES +WOW ring-3 C05 YES +WOW ring-3 C06 YES +WOW ring-3 C07 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -WOW SMILES ACDLabs 11.02 O=S(=O)(N3CCC(N(c1ccc(C#N)c(Cl)c1)Cc2ccccc2C)C3)C -WOW SMILES_CANONICAL CACTVS 3.352 Cc1ccccc1CN([C@H]2CCN(C2)[S](C)(=O)=O)c3ccc(C#N)c(Cl)c3 -WOW SMILES CACTVS 3.352 Cc1ccccc1CN([CH]2CCN(C2)[S](C)(=O)=O)c3ccc(C#N)c(Cl)c3 -WOW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 Cc1ccccc1CN(c2ccc(c(c2)Cl)C#N)[C@H]3CC[N@@](C3)S(=O)(=O)C -WOW SMILES "OpenEye OEToolkits" 1.7.0 Cc1ccccc1CN(c2ccc(c(c2)Cl)C#N)C3CCN(C3)S(=O)(=O)C -WOW InChI InChI 1.03 InChI=1S/C20H22ClN3O2S/c1-15-5-3-4-6-17(15)13-24(18-8-7-16(12-22)20(21)11-18)19-9-10-23(14-19)27(2,25)26/h3-8,11,19H,9-10,13-14H2,1-2H3/t19-/m0/s1 -WOW InChIKey InChI 1.03 OTRAFCFYTZJLKH-IBGZPJMESA-N +WOW SMILES ACDLabs 11.02 "O=S(=O)(N3CCC(N(c1ccc(C#N)c(Cl)c1)Cc2ccccc2C)C3)C" +WOW SMILES_CANONICAL CACTVS 3.352 "Cc1ccccc1CN([C@H]2CCN(C2)[S](C)(=O)=O)c3ccc(C#N)c(Cl)c3" +WOW SMILES CACTVS 3.352 "Cc1ccccc1CN([CH]2CCN(C2)[S](C)(=O)=O)c3ccc(C#N)c(Cl)c3" +WOW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1ccccc1CN(c2ccc(c(c2)Cl)C#N)[C@H]3CC[N@@](C3)S(=O)(=O)C" +WOW SMILES "OpenEye OEToolkits" 1.7.0 "Cc1ccccc1CN(c2ccc(c(c2)Cl)C#N)C3CCN(C3)S(=O)(=O)C" +WOW InChI InChI 1.03 "InChI=1S/C20H22ClN3O2S/c1-15-5-3-4-6-17(15)13-24(18-8-7-16(12-22)20(21)11-18)19-9-10-23(14-19)27(2,25)26/h3-8,11,19H,9-10,13-14H2,1-2H3/t19-/m0/s1" +WOW InChIKey InChI 1.03 OTRAFCFYTZJLKH-IBGZPJMESA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -WOW acedrg 243 "dictionary generator" -WOW acedrg_database 11 "data source" -WOW rdkit 2017.03.2 "Chemoinformatics tool" -WOW refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WOW acedrg 326 "dictionary generator" +WOW acedrg_database 12 "data source" +WOW rdkit 2023.03.3 "Chemoinformatics tool" +WOW servalcat 0.4.120 'optimization tool' diff --git a/w/WPS.cif b/w/WPS.cif index 5f7ef9940..22a6c982f 100644 --- a/w/WPS.cif +++ b/w/WPS.cif @@ -13,53 +13,74 @@ data_comp_WPS loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WPS N1 N NR5 0 -3.219 14.912 1.617 -WPS N3 N NSP 0 -2.037 14.429 -2.910 -WPS C4 C CSP 0 -2.189 14.583 -1.782 -WPS C3 C CR5 0 -2.341 14.751 -0.385 -WPS C1 C CR5 0 -1.328 14.997 0.565 -WPS C C CH3 0 0.148 15.150 0.393 -WPS C2 C CR5 0 -3.526 14.704 0.327 -WPS N2 N NH2 0 -4.794 14.495 -0.110 -WPS N N NRD5 0 -1.878 15.093 1.775 -WPS H1 H H 0 -3.778 14.936 2.298 -WPS H2 H H 0 0.497 15.740 1.080 -WPS H3 H H 0 0.337 15.528 -0.480 -WPS H4 H H 0 0.576 14.283 0.467 -WPS H5 H H 0 -5.465 14.588 0.442 -WPS H6 H H 0 -4.936 14.268 -0.942 +WPS N1 N1 N NH1 0 0.582 -1.063 -1.294 +WPS N3 N2 N NSP 0 0.350 1.513 2.644 +WPS C4 C1 C CSP 0 0.258 0.931 1.665 +WPS C3 C2 C CR5 0 0.144 0.209 0.451 +WPS C1 C3 C CR5 0 -0.976 0.123 -0.379 +WPS C C4 C CH3 0 -2.329 0.735 -0.244 +WPS C2 C5 C CR5 0 1.139 -0.568 -0.166 +WPS N2 N3 N NH2 0 2.407 -0.833 0.199 +WPS N N4 N N20 0 -0.690 -0.651 -1.427 +WPS H1 H1 H H 0 0.983 -1.588 -1.878 +WPS H2 H2 H H 0 -2.703 0.894 -1.124 +WPS H3 H3 H H 0 -2.259 1.576 0.232 +WPS H4 H4 H H 0 -2.910 0.135 0.248 +WPS H5 H5 H H 0 2.905 -1.345 -0.305 +WPS H6 H6 H H 0 2.725 -0.490 0.938 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WPS N1 N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H){1|C<2>,1|C<4>} +WPS N3 N(CC[5a]) +WPS C4 C(C[5a]C[5a]2)(N) +WPS C3 C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CN){1|H<1>} +WPS C1 C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|H<1>,1|N<3>} +WPS C C(C[5a]C[5a]N[5a])(H)3 +WPS C2 C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NHH){1|C<4>} +WPS N2 N(C[5a]C[5a]N[5a])(H)2 +WPS N N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<2>,1|N<3>} +WPS H1 H(N[5a]C[5a]N[5a]) +WPS H2 H(CC[5a]HH) +WPS H3 H(CC[5a]HH) +WPS H4 H(CC[5a]HH) +WPS H5 H(NC[5a]H) +WPS H6 H(NC[5a]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WPS N3 C4 TRIPLE n 1.149 0.0200 1.149 0.0200 -WPS C4 C3 SINGLE n 1.415 0.0100 1.415 0.0100 -WPS C3 C2 DOUBLE y 1.389 0.0159 1.389 0.0159 -WPS C3 C1 SINGLE y 1.417 0.0200 1.417 0.0200 -WPS C2 N2 SINGLE n 1.357 0.0178 1.357 0.0178 -WPS N1 C2 SINGLE y 1.342 0.0116 1.342 0.0116 -WPS C1 C SINGLE n 1.494 0.0100 1.494 0.0100 -WPS C1 N DOUBLE y 1.331 0.0100 1.331 0.0100 -WPS N1 N SINGLE y 1.359 0.0126 1.359 0.0126 -WPS N1 H1 SINGLE n 1.016 0.0100 0.881 0.0200 -WPS C H2 SINGLE n 1.089 0.0100 0.970 0.0153 -WPS C H3 SINGLE n 1.089 0.0100 0.970 0.0153 -WPS C H4 SINGLE n 1.089 0.0100 0.970 0.0153 -WPS N2 H5 SINGLE n 1.016 0.0100 0.874 0.0200 -WPS N2 H6 SINGLE n 1.016 0.0100 0.874 0.0200 +WPS N3 C4 TRIPLE n 1.142 0.0107 1.142 0.0107 +WPS C4 C3 SINGLE n 1.417 0.0100 1.417 0.0100 +WPS C3 C2 DOUBLE y 1.412 0.0200 1.412 0.0200 +WPS C3 C1 SINGLE y 1.399 0.0200 1.399 0.0200 +WPS C2 N2 SINGLE n 1.346 0.0200 1.346 0.0200 +WPS N1 C2 SINGLE y 1.352 0.0100 1.352 0.0100 +WPS C1 C SINGLE n 1.491 0.0124 1.491 0.0124 +WPS C1 N DOUBLE y 1.329 0.0200 1.329 0.0200 +WPS N1 N SINGLE y 1.342 0.0125 1.342 0.0125 +WPS N1 H1 SINGLE n 1.013 0.0120 0.881 0.0200 +WPS C H2 SINGLE n 1.092 0.0100 0.969 0.0140 +WPS C H3 SINGLE n 1.092 0.0100 0.969 0.0140 +WPS C H4 SINGLE n 1.092 0.0100 0.969 0.0140 +WPS N2 H5 SINGLE n 1.013 0.0120 0.874 0.0200 +WPS N2 H6 SINGLE n 1.013 0.0120 0.874 0.0200 loop_ _chem_comp_angle.comp_id @@ -68,29 +89,29 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -WPS C2 N1 N 110.117 1.50 -WPS C2 N1 H1 127.459 3.00 -WPS N N1 H1 122.425 3.00 -WPS N3 C4 C3 178.257 1.50 -WPS C4 C3 C2 125.878 2.00 -WPS C4 C3 C1 126.582 2.48 -WPS C2 C3 C1 107.540 2.27 -WPS C3 C1 C 130.611 2.84 -WPS C3 C1 N 109.031 1.50 -WPS C C1 N 120.358 1.50 -WPS C1 C H2 109.638 1.50 -WPS C1 C H3 109.638 1.50 -WPS C1 C H4 109.638 1.50 -WPS H2 C H3 109.354 1.50 -WPS H2 C H4 109.354 1.50 -WPS H3 C H4 109.354 1.50 -WPS C3 C2 N2 129.466 1.60 -WPS C3 C2 N1 107.613 2.30 -WPS N2 C2 N1 122.922 1.50 -WPS C2 N2 H5 119.832 1.50 -WPS C2 N2 H6 119.832 1.50 -WPS H5 N2 H6 120.336 1.50 -WPS C1 N N1 105.700 1.50 +WPS C2 N1 N 111.094 1.50 +WPS C2 N1 H1 125.675 1.50 +WPS N N1 H1 123.232 3.00 +WPS N3 C4 C3 180.000 3.00 +WPS C4 C3 C2 126.554 3.00 +WPS C4 C3 C1 126.843 3.00 +WPS C2 C3 C1 106.603 1.50 +WPS C3 C1 C 130.198 3.00 +WPS C3 C1 N 109.603 3.00 +WPS C C1 N 120.198 1.50 +WPS C1 C H2 109.585 1.50 +WPS C1 C H3 109.585 1.50 +WPS C1 C H4 109.585 1.50 +WPS H2 C H3 109.316 1.72 +WPS H2 C H4 109.316 1.72 +WPS H3 C H4 109.316 1.72 +WPS C3 C2 N2 130.751 1.50 +WPS C3 C2 N1 106.678 1.50 +WPS N2 C2 N1 122.563 1.50 +WPS C2 N2 H5 119.669 1.50 +WPS C2 N2 H6 119.669 1.50 +WPS H5 N2 H6 120.661 3.00 +WPS C1 N N1 106.022 3.00 loop_ _chem_comp_tor.comp_id @@ -102,27 +123,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -WPS const_sp2_sp2_3 N2 C2 N1 N 180.000 5.0 2 -WPS const_15 C1 N N1 C2 0.000 10.0 2 -WPS other_tor_1 N3 C4 C3 C2 90.000 10.0 1 -WPS const_12 C C1 C3 C4 0.000 10.0 2 -WPS const_sp2_sp2_8 N2 C2 C3 C4 0.000 5.0 2 -WPS sp2_sp3_1 C3 C1 C H2 150.000 10.0 6 -WPS const_14 C C1 N N1 180.000 10.0 2 -WPS sp2_sp2_1 C3 C2 N2 H5 180.000 5.0 2 +WPS const_0 N2 C2 N1 N 180.000 0.0 1 +WPS const_1 C1 N N1 C2 0.000 0.0 1 +WPS const_2 C C1 C3 C4 0.000 0.0 1 +WPS const_3 N2 C2 C3 C4 0.000 0.0 1 +WPS sp2_sp3_1 C3 C1 C H2 150.000 20.0 6 +WPS const_4 C C1 N N1 180.000 0.0 1 +WPS sp2_sp2_1 C3 C2 N2 H5 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -WPS plan-1 C 0.020 +WPS plan-1 C 0.020 WPS plan-1 C1 0.020 WPS plan-1 C2 0.020 WPS plan-1 C3 0.020 WPS plan-1 C4 0.020 WPS plan-1 H1 0.020 -WPS plan-1 N 0.020 +WPS plan-1 N 0.020 WPS plan-1 N1 0.020 WPS plan-1 N2 0.020 WPS plan-2 C2 0.020 @@ -130,26 +150,37 @@ WPS plan-2 H5 0.020 WPS plan-2 H6 0.020 WPS plan-2 N2 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +WPS ring-1 N1 YES +WPS ring-1 C3 YES +WPS ring-1 C1 YES +WPS ring-1 C2 YES +WPS ring-1 N YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -WPS SMILES ACDLabs 12.01 n1nc(c(C#N)c1N)C -WPS InChI InChI 1.03 InChI=1S/C5H6N4/c1-3-4(2-6)5(7)9-8-3/h1H3,(H3,7,8,9) -WPS InChIKey InChI 1.03 CRRHJAMDQMQGKG-UHFFFAOYSA-N -WPS SMILES_CANONICAL CACTVS 3.385 Cc1n[nH]c(N)c1C#N -WPS SMILES CACTVS 3.385 Cc1n[nH]c(N)c1C#N -WPS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1c(c([nH]n1)N)C#N -WPS SMILES "OpenEye OEToolkits" 2.0.7 Cc1c(c([nH]n1)N)C#N +WPS SMILES ACDLabs 12.01 "n1nc(c(C#N)c1N)C" +WPS InChI InChI 1.03 "InChI=1S/C5H6N4/c1-3-4(2-6)5(7)9-8-3/h1H3,(H3,7,8,9)" +WPS InChIKey InChI 1.03 CRRHJAMDQMQGKG-UHFFFAOYSA-N +WPS SMILES_CANONICAL CACTVS 3.385 "Cc1n[nH]c(N)c1C#N" +WPS SMILES CACTVS 3.385 "Cc1n[nH]c(N)c1C#N" +WPS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c([nH]n1)N)C#N" +WPS SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(c([nH]n1)N)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -WPS acedrg 243 "dictionary generator" -WPS acedrg_database 11 "data source" -WPS rdkit 2017.03.2 "Chemoinformatics tool" -WPS refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WPS acedrg 326 "dictionary generator" +WPS acedrg_database 12 "data source" +WPS rdkit 2023.03.3 "Chemoinformatics tool" +WPS servalcat 0.4.120 'optimization tool' diff --git a/w/WQ4.cif b/w/WQ4.cif index 692e9cbb4..78d529392 100644 --- a/w/WQ4.cif +++ b/w/WQ4.cif @@ -7,57 +7,77 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -WQ4 WQ4 5-amino-2-methyl-1,3-oxazole-4-carbonitrile NON-POLYMER 14 9 . +WQ4 WQ4 "5-amino-2-methyl-1,3-oxazole-4-carbonitrile" NON-POLYMER 14 9 . data_comp_WQ4 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WQ4 N1 N NSP 0 -3.297 14.762 -2.100 -WQ4 C4 C CR5 0 -4.742 15.143 1.173 -WQ4 C3 C CSP 0 -4.060 14.786 -1.242 -WQ4 C2 C CR5 0 -4.981 14.850 -0.168 -WQ4 N N NRD5 0 -6.353 14.613 -0.311 -WQ4 N2 N NH2 0 -3.636 15.441 1.850 -WQ4 O O O2 0 -5.944 15.081 1.811 -WQ4 C1 C CR5 0 -6.868 14.759 0.863 -WQ4 C C CH3 0 -8.280 14.624 1.287 -WQ4 H1 H H 0 -3.660 15.487 2.748 -WQ4 H2 H H 0 -2.868 15.595 1.408 -WQ4 H3 H H 0 -8.320 14.315 2.201 -WQ4 H4 H H 0 -8.734 13.990 0.719 -WQ4 H5 H H 0 -8.724 15.479 1.224 +WQ4 N1 N1 N NSP 0 -2.221 2.800 1.055 +WQ4 C4 C1 C CR5 0 -1.014 -0.385 -0.020 +WQ4 C3 C2 C CSP 0 -1.531 1.950 0.733 +WQ4 C2 C3 C CR5 0 -0.677 0.897 0.334 +WQ4 N N2 N N20 0 0.688 1.038 0.246 +WQ4 N2 N3 N NH2 0 -2.138 -1.083 -0.123 +WQ4 O O1 O O 0 0.157 -1.028 -0.326 +WQ4 C1 C4 C CR5 0 1.141 -0.107 -0.142 +WQ4 C C5 C CH3 0 2.538 -0.522 -0.401 +WQ4 H1 H1 H H 0 -2.107 -1.919 -0.378 +WQ4 H2 H2 H H 0 -2.902 -0.703 0.065 +WQ4 H3 H3 H H 0 2.636 -1.469 -0.216 +WQ4 H4 H4 H H 0 3.138 -0.020 0.172 +WQ4 H5 H5 H H 0 2.762 -0.351 -1.329 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WQ4 N1 N(CC[5a]) +WQ4 C4 C[5a](C[5a]N[5a]C)(O[5a]C[5a])(NHH){1|C<4>} +WQ4 C3 C(C[5a]C[5a]N[5a])(N) +WQ4 C2 C[5a](C[5a]O[5a]N)(N[5a]C[5a])(CN){1|C<4>} +WQ4 N N[5a](C[5a]C[5a]C)(C[5a]O[5a]C){1|N<3>} +WQ4 N2 N(C[5a]C[5a]O[5a])(H)2 +WQ4 O O[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|C<2>} +WQ4 C1 C[5a](N[5a]C[5a])(O[5a]C[5a])(CH3){1|C<2>,1|N<3>} +WQ4 C C(C[5a]N[5a]O[5a])(H)3 +WQ4 H1 H(NC[5a]H) +WQ4 H2 H(NC[5a]H) +WQ4 H3 H(CC[5a]HH) +WQ4 H4 H(CC[5a]HH) +WQ4 H5 H(CC[5a]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WQ4 N1 C3 TRIPLE n 1.149 0.0200 1.149 0.0200 -WQ4 C3 C2 SINGLE n 1.416 0.0100 1.416 0.0100 -WQ4 C2 N SINGLE y 1.395 0.0199 1.395 0.0199 -WQ4 N C1 DOUBLE y 1.287 0.0100 1.287 0.0100 -WQ4 C4 C2 DOUBLE y 1.404 0.0200 1.404 0.0200 -WQ4 C1 C SINGLE n 1.481 0.0100 1.481 0.0100 -WQ4 O C1 SINGLE y 1.362 0.0100 1.362 0.0100 -WQ4 C4 O SINGLE y 1.366 0.0113 1.366 0.0113 -WQ4 C4 N2 SINGLE n 1.330 0.0100 1.330 0.0100 -WQ4 N2 H1 SINGLE n 1.016 0.0100 0.900 0.0200 -WQ4 N2 H2 SINGLE n 1.016 0.0100 0.900 0.0200 -WQ4 C H3 SINGLE n 1.089 0.0100 0.965 0.0176 -WQ4 C H4 SINGLE n 1.089 0.0100 0.965 0.0176 -WQ4 C H5 SINGLE n 1.089 0.0100 0.965 0.0176 +WQ4 N1 C3 TRIPLE n 1.141 0.0100 1.141 0.0100 +WQ4 C3 C2 SINGLE n 1.413 0.0100 1.413 0.0100 +WQ4 C2 N SINGLE y 1.372 0.0200 1.372 0.0200 +WQ4 N C1 DOUBLE y 1.289 0.0100 1.289 0.0100 +WQ4 C4 C2 DOUBLE y 1.374 0.0100 1.374 0.0100 +WQ4 C1 C SINGLE n 1.480 0.0100 1.480 0.0100 +WQ4 O C1 SINGLE y 1.359 0.0100 1.359 0.0100 +WQ4 C4 O SINGLE y 1.373 0.0136 1.373 0.0136 +WQ4 C4 N2 SINGLE n 1.327 0.0100 1.327 0.0100 +WQ4 N2 H1 SINGLE n 1.013 0.0120 0.874 0.0200 +WQ4 N2 H2 SINGLE n 1.013 0.0120 0.874 0.0200 +WQ4 C H3 SINGLE n 1.092 0.0100 0.970 0.0138 +WQ4 C H4 SINGLE n 1.092 0.0100 0.970 0.0138 +WQ4 C H5 SINGLE n 1.092 0.0100 0.970 0.0138 loop_ _chem_comp_angle.comp_id @@ -66,27 +86,27 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -WQ4 C2 C4 O 108.025 1.50 -WQ4 C2 C4 N2 131.936 2.73 -WQ4 O C4 N2 120.040 1.50 -WQ4 N1 C3 C2 178.257 1.50 -WQ4 C3 C2 N 123.361 1.50 -WQ4 C3 C2 C4 128.424 2.48 -WQ4 N C2 C4 108.214 2.56 -WQ4 C2 N C1 104.822 1.50 -WQ4 C4 N2 H1 119.881 1.50 -WQ4 C4 N2 H2 119.881 1.50 -WQ4 H1 N2 H2 120.238 1.50 -WQ4 C1 O C4 106.907 1.75 -WQ4 N C1 C 129.602 1.50 -WQ4 N C1 O 112.032 1.50 -WQ4 C C1 O 118.366 1.50 -WQ4 C1 C H3 109.977 1.50 -WQ4 C1 C H4 109.977 1.50 -WQ4 C1 C H5 109.977 1.50 -WQ4 H3 C H4 109.215 1.50 -WQ4 H3 C H5 109.215 1.50 -WQ4 H4 C H5 109.215 1.50 +WQ4 C2 C4 O 107.276 1.50 +WQ4 C2 C4 N2 135.750 1.50 +WQ4 O C4 N2 116.974 1.50 +WQ4 N1 C3 C2 180.000 3.00 +WQ4 C3 C2 N 122.766 1.50 +WQ4 C3 C2 C4 128.302 1.50 +WQ4 N C2 C4 108.932 1.50 +WQ4 C2 N C1 105.293 1.50 +WQ4 C4 N2 H1 119.661 1.53 +WQ4 C4 N2 H2 119.661 1.53 +WQ4 H1 N2 H2 120.677 1.52 +WQ4 C1 O C4 106.085 1.50 +WQ4 N C1 C 129.390 1.50 +WQ4 N C1 O 112.413 1.50 +WQ4 C C1 O 118.197 1.50 +WQ4 C1 C H3 109.731 1.50 +WQ4 C1 C H4 109.731 1.50 +WQ4 C1 C H5 109.731 1.50 +WQ4 H3 C H4 109.359 1.50 +WQ4 H3 C H5 109.359 1.50 +WQ4 H4 C H5 109.359 1.50 loop_ _chem_comp_tor.comp_id @@ -98,53 +118,63 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -WQ4 const_sp2_sp2_4 C3 C2 C4 N2 0.000 5.0 2 -WQ4 sp2_sp2_1 C2 C4 N2 H1 180.000 5.0 2 -WQ4 const_12 N2 C4 O C1 180.000 10.0 2 -WQ4 other_tor_1 N1 C3 C2 N 90.000 10.0 1 -WQ4 const_sp2_sp2_6 C3 C2 N C1 180.000 5.0 2 -WQ4 const_sp2_sp2_8 C C1 N C2 180.000 5.0 2 -WQ4 const_10 C C1 O C4 180.000 10.0 2 -WQ4 sp2_sp3_1 N C1 C H3 150.000 10.0 6 +WQ4 const_0 C3 C2 C4 N2 0.000 0.0 1 +WQ4 sp2_sp2_1 C2 C4 N2 H1 180.000 5.0 2 +WQ4 const_1 N2 C4 O C1 180.000 0.0 1 +WQ4 const_2 C3 C2 N C1 180.000 0.0 1 +WQ4 const_3 C C1 N C2 180.000 0.0 1 +WQ4 const_4 C C1 O C4 180.000 0.0 1 +WQ4 sp2_sp3_1 N C1 C H3 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -WQ4 plan-1 C 0.020 +WQ4 plan-1 C 0.020 WQ4 plan-1 C1 0.020 WQ4 plan-1 C2 0.020 WQ4 plan-1 C3 0.020 WQ4 plan-1 C4 0.020 -WQ4 plan-1 N 0.020 +WQ4 plan-1 N 0.020 WQ4 plan-1 N2 0.020 -WQ4 plan-1 O 0.020 +WQ4 plan-1 O 0.020 WQ4 plan-2 C4 0.020 WQ4 plan-2 H1 0.020 WQ4 plan-2 H2 0.020 WQ4 plan-2 N2 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +WQ4 ring-1 C4 YES +WQ4 ring-1 C2 YES +WQ4 ring-1 N YES +WQ4 ring-1 O YES +WQ4 ring-1 C1 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -WQ4 SMILES ACDLabs 12.01 N#Cc1c(oc(n1)C)N -WQ4 InChI InChI 1.03 InChI=1S/C5H5N3O/c1-3-8-4(2-6)5(7)9-3/h7H2,1H3 -WQ4 InChIKey InChI 1.03 OVIXKBXQNCJGDG-UHFFFAOYSA-N -WQ4 SMILES_CANONICAL CACTVS 3.385 Cc1oc(N)c(n1)C#N -WQ4 SMILES CACTVS 3.385 Cc1oc(N)c(n1)C#N -WQ4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1nc(c(o1)N)C#N -WQ4 SMILES "OpenEye OEToolkits" 2.0.7 Cc1nc(c(o1)N)C#N +WQ4 SMILES ACDLabs 12.01 "N#Cc1c(oc(n1)C)N" +WQ4 InChI InChI 1.03 "InChI=1S/C5H5N3O/c1-3-8-4(2-6)5(7)9-3/h7H2,1H3" +WQ4 InChIKey InChI 1.03 OVIXKBXQNCJGDG-UHFFFAOYSA-N +WQ4 SMILES_CANONICAL CACTVS 3.385 "Cc1oc(N)c(n1)C#N" +WQ4 SMILES CACTVS 3.385 "Cc1oc(N)c(n1)C#N" +WQ4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nc(c(o1)N)C#N" +WQ4 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1nc(c(o1)N)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -WQ4 acedrg 243 "dictionary generator" -WQ4 acedrg_database 11 "data source" -WQ4 rdkit 2017.03.2 "Chemoinformatics tool" -WQ4 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WQ4 acedrg 326 "dictionary generator" +WQ4 acedrg_database 12 "data source" +WQ4 rdkit 2023.03.3 "Chemoinformatics tool" +WQ4 servalcat 0.4.120 'optimization tool' diff --git a/w/WYD.cif b/w/WYD.cif index 09d68adb1..abf58f6fc 100644 --- a/w/WYD.cif +++ b/w/WYD.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,210 +7,306 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -WYD WYD ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-[[1-[[3-(3-azanylprop-1-ynyl)phenyl]methyl]-1,2,3-triazol-4-yl]methoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-2-propoxy-oxan-3-yl]ethanamide NON-POLYMER 89 46 . -# +WYD WYD "~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-[[1-[[3-(3-azanylprop-1-ynyl)phenyl]methyl]-1,2,3-triazol-4-yl]methoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-2-propoxy-oxan-3-yl]ethanamide" NON-POLYMER 89 46 . + data_comp_WYD -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WYD C4 C CH1 0 -1.097 30.872 17.605 -WYD C5 C CH1 0 -2.178 31.655 18.352 -WYD C6 C CH2 0 -2.651 30.971 19.614 -WYD C7 C C 0 1.257 34.681 15.495 -WYD C8 C CH3 0 2.226 34.832 16.630 -WYD N2 N NH1 0 0.199 33.871 15.671 -WYD C3 C CH1 0 -0.581 31.685 16.422 -WYD C1 C CH1 0 -1.292 33.755 17.640 -WYD C2 C CH1 0 -0.163 33.093 16.842 -WYD CAF C CR16 0 -4.794 22.687 10.809 -WYD CAH C CH1 0 -1.585 25.954 17.614 -WYD CAI C CH2 0 -1.247 37.135 19.085 -WYD CAJ C CH2 0 -2.474 23.708 17.761 -WYD CAK C CH1 0 -1.188 28.430 17.625 -WYD CAN C CH2 0 -1.414 19.614 8.799 -WYD CAO C CR6 0 -5.252 21.630 13.351 -WYD CAP C CR16 0 -5.900 22.785 12.938 -WYD CAQ C CH1 0 -2.130 27.315 17.188 -WYD CAR C CH2 0 2.142 26.901 17.192 -WYD CAS C CR5 0 -3.222 22.662 17.001 -WYD CAU C CH3 0 -0.524 37.940 18.033 -WYD CAV C CH2 0 -1.874 35.896 18.523 -WYD CAX C CH1 0 0.707 26.949 17.665 -WYD CAY C CH1 0 -0.133 25.760 17.178 -WYD CAZ C CSP 0 -3.210 20.866 10.307 -WYD CBA C CR16 0 -5.673 23.310 11.674 -WYD CBB C CR16 0 -4.369 21.006 12.481 -WYD CBD C CR15 0 -4.189 22.792 16.051 -WYD CBE C CH2 0 -5.497 21.057 14.726 -WYD CBG C CSP 0 -2.389 20.330 9.626 -WYD CBI C CR6 0 -4.127 21.522 11.202 -WYD NAA N NT2 0 -0.468 18.843 9.614 -WYD NAB N NRD5 0 -3.785 20.641 16.405 -WYD NAC N NT 0 -4.518 21.533 15.701 -WYD NAE N NRD5 0 -2.996 21.339 17.197 -WYD O1 O O2 0 -0.836 34.997 18.094 -WYD O3 O OH1 0 0.518 31.021 15.809 -WYD O4 O O2 0 -1.659 29.649 17.102 -WYD O5 O O2 0 -1.655 32.941 18.750 -WYD O6 O OH1 0 -3.697 31.708 20.246 -WYD O7 O O 0 1.428 35.280 14.437 -WYD OBK O OH1 0 -3.418 27.505 17.768 -WYD OBL O OH1 0 2.961 27.806 17.930 -WYD OBP O O2 0 -2.398 24.936 17.024 -WYD OBQ O OH1 0 -0.046 25.648 15.754 -WYD OBR O O2 0 0.136 28.178 17.158 -WYD H1 H H 0 -0.340 30.675 18.221 -WYD H2 H H 0 -2.950 31.792 17.750 -WYD H3 H H 0 -1.899 30.879 20.236 -WYD H4 H H 0 -2.977 30.073 19.396 -WYD H5 H H 0 2.656 33.979 16.807 -WYD H6 H H 0 1.756 35.128 17.425 -WYD H7 H H 0 2.902 35.488 16.393 -WYD H8 H H 0 -0.339 33.816 14.979 -WYD H9 H H 0 -1.309 31.775 15.754 -WYD H10 H H 0 -2.076 33.887 17.050 -WYD H11 H H 0 0.615 32.990 17.436 -WYD H12 H H 0 -4.643 23.048 9.953 -WYD H13 H H 0 -1.641 25.882 18.600 -WYD H14 H H 0 -1.946 37.690 19.492 -WYD H15 H H 0 -0.614 36.881 19.789 -WYD H16 H H 0 -1.568 23.386 17.950 -WYD H17 H H 0 -2.922 23.871 18.617 -WYD H18 H H 0 -1.178 28.481 18.616 -WYD H19 H H 0 -0.916 20.259 8.252 -WYD H20 H H 0 -1.887 19.005 8.192 -WYD H21 H H 0 -6.503 23.218 13.522 -WYD H22 H H 0 -2.218 27.339 16.205 -WYD H23 H H 0 2.179 27.133 16.241 -WYD H24 H H 0 2.489 25.991 17.298 -WYD H25 H H 0 -1.091 38.033 17.247 -WYD H26 H H 0 0.300 37.486 17.784 -WYD H27 H H 0 -0.313 38.822 18.385 -WYD H28 H H 0 -2.447 36.124 17.762 -WYD H29 H H 0 -2.427 35.461 19.205 -WYD H30 H H 0 0.691 26.969 18.652 -WYD H31 H H 0 0.215 24.933 17.587 -WYD H32 H H 0 -6.117 24.091 11.405 -WYD H33 H H 0 -3.924 20.220 12.757 -WYD H34 H H 0 -4.559 23.588 15.702 -WYD H35 H H 0 -5.459 20.081 14.677 -WYD H36 H H 0 -6.394 21.309 15.023 -WYD H37 H H 0 -0.885 18.275 10.155 -WYD H38 H H 0 0.089 18.368 9.112 -WYD H40 H H 0 1.137 30.935 16.374 -WYD H41 H H 0 -4.376 31.725 19.739 -WYD H42 H H 0 -3.965 26.980 17.402 -WYD H43 H H 0 2.827 28.597 17.655 -WYD H44 H H 0 -0.153 26.394 15.380 +WYD C4 C1 C CH1 0 -1.312 30.771 17.450 +WYD C5 C2 C CH1 0 -2.569 31.460 18.007 +WYD C6 C3 C CH2 0 -3.061 30.901 19.327 +WYD C7 C4 C C 0 0.987 34.512 15.190 +WYD C8 C5 C CH3 0 1.976 34.677 16.316 +WYD N2 N1 N NH1 0 -0.122 33.758 15.350 +WYD C3 C6 C CH1 0 -0.767 31.526 16.225 +WYD C1 C7 C CH1 0 -1.810 33.649 17.158 +WYD C2 C8 C CH1 0 -0.556 33.014 16.542 +WYD CAF C9 C CR16 0 -5.350 22.759 11.817 +WYD CAH C10 C CH1 0 -0.894 25.789 17.660 +WYD CAI C11 C CH2 0 -1.990 37.118 18.598 +WYD CAJ C12 C CH2 0 -1.550 23.407 18.055 +WYD CAK C13 C CH1 0 -0.932 28.296 17.549 +WYD CAN C14 C CH2 0 -1.995 21.171 8.507 +WYD CAO C15 C CR6 0 -4.863 21.247 14.109 +WYD CAP C16 C CR16 0 -5.871 22.198 14.089 +WYD CAQ C17 C CH1 0 -1.708 27.015 17.218 +WYD CAR C18 C CH2 0 2.577 27.359 16.748 +WYD CAS C19 C CR5 0 -2.239 22.300 17.332 +WYD CAU C20 C CH3 0 -1.013 37.979 17.821 +WYD CAV C21 C CH2 0 -2.531 35.866 17.925 +WYD CAX C22 C CH1 0 1.224 27.131 17.392 +WYD CAY C23 C CH1 0 0.524 25.798 17.060 +WYD CAZ C24 C CSP 0 -3.516 21.599 10.640 +WYD CBA C25 C CR16 0 -6.115 22.947 12.951 +WYD CBB C26 C CR16 0 -4.095 21.065 12.969 +WYD CBD C27 C CR15 0 -3.386 22.295 16.592 +WYD CBE C28 C CH2 0 -4.587 20.430 15.349 +WYD CBG C29 C CSP 0 -2.838 21.411 9.683 +WYD CBI C30 C CR6 0 -4.330 21.813 11.816 +WYD NAA N2 N N32 0 -0.735 20.508 8.852 +WYD NAB N3 N N20 0 -2.526 20.259 16.635 +WYD NAC N4 N NH0 0 -3.530 21.022 16.180 +WYD NAE N5 N N20 0 -1.735 21.038 17.341 +WYD O1 O1 O O2 0 -1.465 34.943 17.621 +WYD O3 O2 O OH1 0 0.481 30.992 15.790 +WYD O4 O3 O O2 0 -1.656 29.406 17.101 +WYD O5 O4 O O2 0 -2.293 32.861 18.251 +WYD O6 O5 O OH1 0 -4.222 31.583 19.786 +WYD O7 O6 O O 0 1.198 35.074 14.120 +WYD OBK O7 O OH1 0 -2.979 26.980 17.864 +WYD OBL O8 O OH1 0 3.133 28.611 17.133 +WYD OBP O9 O O2 0 -1.611 24.613 17.268 +WYD OBQ O10 O OH1 0 0.430 25.513 15.660 +WYD OBR O11 O O2 0 0.379 28.232 16.971 +WYD H1 H1 H H 0 -0.618 30.768 18.161 +WYD H2 H2 H H 0 -3.305 31.382 17.337 +WYD H3 H3 H H 0 -2.347 30.986 20.007 +WYD H4 H4 H H 0 -3.273 29.941 19.220 +WYD H5 H5 H H 0 2.702 35.249 16.022 +WYD H6 H6 H H 0 2.344 33.817 16.569 +WYD H7 H7 H H 0 1.549 35.091 17.082 +WYD H8 H8 H H 0 -0.632 33.730 14.648 +WYD H9 H9 H H 0 -1.420 31.449 15.479 +WYD H10 H10 H H 0 -2.512 33.723 16.460 +WYD H11 H11 H H 0 0.159 33.065 17.225 +WYD H12 H12 H H 0 -5.520 23.271 11.044 +WYD H13 H13 H H 0 -0.830 25.801 18.639 +WYD H14 H14 H H 0 -1.560 36.835 19.433 +WYD H15 H15 H H 0 -2.763 37.672 18.838 +WYD H16 H16 H H 0 -0.620 23.159 18.212 +WYD H17 H17 H H 0 -1.975 23.553 18.921 +WYD H18 H18 H H 0 -0.841 28.363 18.537 +WYD H19 H19 H H 0 -2.485 20.613 7.866 +WYD H20 H20 H H 0 -1.798 22.027 8.070 +WYD H21 H21 H H 0 -6.399 22.334 14.859 +WYD H22 H22 H H 0 -1.851 26.976 16.243 +WYD H23 H23 H H 0 2.482 27.336 15.765 +WYD H24 H24 H H 0 3.195 26.635 17.017 +WYD H25 H25 H H 0 -0.750 38.747 18.365 +WYD H26 H26 H H 0 -1.435 38.294 17.000 +WYD H27 H27 H H 0 -0.220 37.456 17.598 +WYD H28 H28 H H 0 -3.002 36.116 17.094 +WYD H29 H29 H H 0 -3.181 35.434 18.530 +WYD H30 H30 H H 0 1.345 27.178 18.382 +WYD H31 H31 H H 0 1.042 25.055 17.472 +WYD H32 H32 H H 0 -6.802 23.585 12.950 +WYD H33 H33 H H 0 -3.403 20.421 12.973 +WYD H34 H34 H H 0 -3.959 23.018 16.405 +WYD H35 H35 H H 0 -4.316 19.528 15.083 +WYD H36 H36 H H 0 -5.406 20.351 15.880 +WYD H37 H37 H H 0 -0.233 20.373 8.135 +WYD H38 H38 H H 0 -0.878 19.724 9.238 +WYD H40 H40 H H 0 0.381 30.208 15.500 +WYD H41 H41 H H 0 -4.470 31.250 20.524 +WYD H42 H42 H H 0 -3.482 27.598 17.588 +WYD H43 H43 H H 0 3.886 28.711 16.761 +WYD H44 H44 H H 0 1.173 25.343 15.305 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WYD C4 C[6](C[6]C[6]HO)(C[6]O[6]CH)(OC[6])(H){1|C<4>,1|H<1>,1|N<3>} +WYD C5 C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>} +WYD C6 C(C[6]C[6]O[6]H)(OH)(H)2 +WYD C7 C(NC[6]H)(CH3)(O) +WYD C8 C(CNO)(H)3 +WYD N2 N(C[6]C[6]2H)(CCO)(H) +WYD C3 C[6](C[6]C[6]HN)(C[6]C[6]HO)(OH)(H){1|C<4>,2|H<1>,2|O<2>} +WYD C1 C[6](C[6]C[6]HN)(O[6]C[6])(OC)(H){1|O<2>,2|C<4>,2|H<1>} +WYD C2 C[6](C[6]C[6]HO)(C[6]O[6]HO)(NCH)(H){1|C<4>,1|H<1>,1|O<2>} +WYD CAF C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WYD CAH C[6](C[6]C[6]HO)2(OC)(H){1|C<4>,2|H<1>,2|O<2>} +WYD CAI C(CHHO)(CH3)(H)2 +WYD CAJ C(C[5a]C[5a]N[5a])(OC[6])(H)2 +WYD CAK C[6](C[6]C[6]HO)(O[6]C[6])(OC[6])(H){1|O<2>,2|C<4>,2|H<1>} +WYD CAN C(NHH)(CC)(H)2 +WYD CAO C[6a](C[6a]C[6a]H)2(CN[5a]HH){1|C<2>,1|C<3>,1|H<1>} +WYD CAP C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WYD CAQ C[6](C[6]C[6]HO)(C[6]O[6]HO)(OH)(H){1|C<4>,1|H<1>,1|O<2>} +WYD CAR C(C[6]C[6]O[6]H)(OH)(H)2 +WYD CAS C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<4>} +WYD CAU C(CCHH)(H)3 +WYD CAV C(OC[6])(CCHH)(H)2 +WYD CAX C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>} +WYD CAY C[6](C[6]C[6]HO)(C[6]O[6]CH)(OH)(H){1|C<4>,1|H<1>,1|O<2>} +WYD CAZ C(C[6a]C[6a]2)(CC) +WYD CBA C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|C<4>} +WYD CBB C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +WYD CBD C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H) +WYD CBE C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2 +WYD CBG C(CC[6a])(CHHN) +WYD CBI C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|C<4>,1|H<1>} +WYD NAA N(CCHH)(H)2 +WYD NAB N[5a](N[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>} +WYD NAC N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6a]HH){1|C<4>} +WYD NAE N[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>} +WYD O1 O(C[6]C[6]O[6]H)(CCHH) +WYD O3 O(C[6]C[6]2H)(H) +WYD O4 O(C[6]C[6]O[6]H)(C[6]C[6]2H) +WYD O5 O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,1|N<3>,1|O<2>,2|H<1>} +WYD O6 O(CC[6]HH)(H) +WYD O7 O(CCN) +WYD OBK O(C[6]C[6]2H)(H) +WYD OBL O(CC[6]HH)(H) +WYD OBP O(C[6]C[6]2H)(CC[5a]HH) +WYD OBQ O(C[6]C[6]2H)(H) +WYD OBR O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>} +WYD H1 H(C[6]C[6]2O) +WYD H2 H(C[6]C[6]O[6]C) +WYD H3 H(CC[6]HO) +WYD H4 H(CC[6]HO) +WYD H5 H(CCHH) +WYD H6 H(CCHH) +WYD H7 H(CCHH) +WYD H8 H(NC[6]C) +WYD H9 H(C[6]C[6]2O) +WYD H10 H(C[6]C[6]O[6]O) +WYD H11 H(C[6]C[6]2N) +WYD H12 H(C[6a]C[6a]2) +WYD H13 H(C[6]C[6]2O) +WYD H14 H(CCCH) +WYD H15 H(CCCH) +WYD H16 H(CC[5a]HO) +WYD H17 H(CC[5a]HO) +WYD H18 H(C[6]C[6]O[6]O) +WYD H19 H(CCHN) +WYD H20 H(CCHN) +WYD H21 H(C[6a]C[6a]2) +WYD H22 H(C[6]C[6]2O) +WYD H23 H(CC[6]HO) +WYD H24 H(CC[6]HO) +WYD H25 H(CCHH) +WYD H26 H(CCHH) +WYD H27 H(CCHH) +WYD H28 H(CCHO) +WYD H29 H(CCHO) +WYD H30 H(C[6]C[6]O[6]C) +WYD H31 H(C[6]C[6]2O) +WYD H32 H(C[6a]C[6a]2) +WYD H33 H(C[6a]C[6a]2) +WYD H34 H(C[5a]C[5a]N[5a]) +WYD H35 H(CC[6a]N[5a]H) +WYD H36 H(CC[6a]N[5a]H) +WYD H37 H(NCH) +WYD H38 H(NCH) +WYD H40 H(OC[6]) +WYD H41 H(OC) +WYD H42 H(OC[6]) +WYD H43 H(OC) +WYD H44 H(OC[6]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WYD CAN NAA SINGLE n 1.467 0.0200 1.467 0.0200 -WYD CAN CBG SINGLE n 1.464 0.0133 1.464 0.0133 -WYD CAZ CBG TRIPLE n 1.192 0.0100 1.192 0.0100 -WYD CAZ CBI SINGLE n 1.440 0.0134 1.440 0.0134 -WYD CAF CBI DOUBLE y 1.395 0.0100 1.395 0.0100 -WYD CAF CBA SINGLE y 1.377 0.0109 1.377 0.0109 -WYD CBB CBI SINGLE y 1.396 0.0119 1.396 0.0119 -WYD CAP CBA DOUBLE y 1.383 0.0105 1.383 0.0105 -WYD CAO CBB DOUBLE y 1.385 0.0100 1.385 0.0100 -WYD CAO CAP SINGLE y 1.384 0.0100 1.384 0.0100 -WYD CAO CBE SINGLE n 1.509 0.0100 1.509 0.0100 -WYD CBE NAC SINGLE n 1.460 0.0129 1.460 0.0129 -WYD NAB NAC SINGLE y 1.359 0.0200 1.359 0.0200 -WYD CBD NAC SINGLE y 1.353 0.0143 1.353 0.0143 -WYD C7 O7 DOUBLE n 1.227 0.0100 1.227 0.0100 -WYD NAB NAE DOUBLE y 1.317 0.0100 1.317 0.0100 -WYD C3 O3 SINGLE n 1.421 0.0106 1.421 0.0106 -WYD CAY OBQ SINGLE n 1.425 0.0176 1.425 0.0176 -WYD C7 N2 SINGLE n 1.334 0.0119 1.334 0.0119 -WYD N2 C2 SINGLE n 1.448 0.0100 1.448 0.0100 -WYD CAS CBD DOUBLE y 1.361 0.0100 1.361 0.0100 -WYD C7 C8 SINGLE n 1.498 0.0100 1.498 0.0100 -WYD CAS NAE SINGLE y 1.353 0.0100 1.353 0.0100 -WYD C3 C2 SINGLE n 1.526 0.0102 1.526 0.0102 -WYD C4 C3 SINGLE n 1.523 0.0124 1.523 0.0124 -WYD CAJ CAS SINGLE n 1.494 0.0100 1.494 0.0100 -WYD CAH OBP SINGLE n 1.428 0.0102 1.428 0.0102 -WYD CAJ OBP SINGLE n 1.431 0.0144 1.431 0.0144 -WYD CAQ OBK SINGLE n 1.425 0.0112 1.425 0.0112 -WYD CAH CAQ SINGLE n 1.522 0.0154 1.522 0.0154 -WYD CAK CAQ SINGLE n 1.522 0.0111 1.522 0.0111 -WYD C4 O4 SINGLE n 1.434 0.0106 1.434 0.0106 -WYD CAK O4 SINGLE n 1.406 0.0135 1.406 0.0135 -WYD C1 C2 SINGLE n 1.532 0.0100 1.532 0.0100 -WYD CAH CAY SINGLE n 1.522 0.0154 1.522 0.0154 -WYD CAX CAY SINGLE n 1.524 0.0200 1.524 0.0200 -WYD CAK OBR SINGLE n 1.422 0.0169 1.422 0.0169 -WYD CAX OBR SINGLE n 1.440 0.0195 1.440 0.0195 -WYD CAI CAV SINGLE n 1.498 0.0200 1.498 0.0200 -WYD CAV O1 SINGLE n 1.437 0.0100 1.437 0.0100 -WYD C4 C5 SINGLE n 1.527 0.0117 1.527 0.0117 -WYD CAI CAU SINGLE n 1.508 0.0200 1.508 0.0200 -WYD C1 O1 SINGLE n 1.396 0.0132 1.396 0.0132 -WYD C1 O5 SINGLE n 1.421 0.0100 1.421 0.0100 -WYD CAR CAX SINGLE n 1.511 0.0142 1.511 0.0142 -WYD CAR OBL SINGLE n 1.426 0.0200 1.426 0.0200 -WYD C5 O5 SINGLE n 1.441 0.0100 1.441 0.0100 -WYD C5 C6 SINGLE n 1.511 0.0142 1.511 0.0142 -WYD C6 O6 SINGLE n 1.426 0.0200 1.426 0.0200 -WYD C4 H1 SINGLE n 1.089 0.0100 0.996 0.0100 -WYD C5 H2 SINGLE n 1.089 0.0100 0.988 0.0182 -WYD C6 H3 SINGLE n 1.089 0.0100 0.980 0.0184 -WYD C6 H4 SINGLE n 1.089 0.0100 0.980 0.0184 -WYD C8 H5 SINGLE n 1.089 0.0100 0.971 0.0140 -WYD C8 H6 SINGLE n 1.089 0.0100 0.971 0.0140 -WYD C8 H7 SINGLE n 1.089 0.0100 0.971 0.0140 -WYD N2 H8 SINGLE n 1.016 0.0100 0.876 0.0200 -WYD C3 H9 SINGLE n 1.089 0.0100 0.992 0.0104 -WYD C1 H10 SINGLE n 1.089 0.0100 0.989 0.0183 -WYD C2 H11 SINGLE n 1.089 0.0100 0.987 0.0166 -WYD CAF H12 SINGLE n 1.082 0.0130 0.941 0.0168 -WYD CAH H13 SINGLE n 1.089 0.0100 0.989 0.0181 -WYD CAI H14 SINGLE n 1.089 0.0100 0.981 0.0133 -WYD CAI H15 SINGLE n 1.089 0.0100 0.981 0.0133 -WYD CAJ H16 SINGLE n 1.089 0.0100 0.980 0.0156 -WYD CAJ H17 SINGLE n 1.089 0.0100 0.980 0.0156 -WYD CAK H18 SINGLE n 1.089 0.0100 0.992 0.0127 -WYD CAN H19 SINGLE n 1.089 0.0100 0.981 0.0131 -WYD CAN H20 SINGLE n 1.089 0.0100 0.981 0.0131 -WYD CAP H21 SINGLE n 1.082 0.0130 0.944 0.0174 -WYD CAQ H22 SINGLE n 1.089 0.0100 0.987 0.0140 -WYD CAR H23 SINGLE n 1.089 0.0100 0.980 0.0184 -WYD CAR H24 SINGLE n 1.089 0.0100 0.980 0.0184 -WYD CAU H25 SINGLE n 1.089 0.0100 0.973 0.0157 -WYD CAU H26 SINGLE n 1.089 0.0100 0.973 0.0157 -WYD CAU H27 SINGLE n 1.089 0.0100 0.973 0.0157 -WYD CAV H28 SINGLE n 1.089 0.0100 0.979 0.0200 -WYD CAV H29 SINGLE n 1.089 0.0100 0.979 0.0200 -WYD CAX H30 SINGLE n 1.089 0.0100 0.988 0.0182 -WYD CAY H31 SINGLE n 1.089 0.0100 0.986 0.0131 -WYD CBA H32 SINGLE n 1.082 0.0130 0.938 0.0101 -WYD CBB H33 SINGLE n 1.082 0.0130 0.944 0.0123 -WYD CBD H34 SINGLE n 1.082 0.0130 0.945 0.0191 -WYD CBE H35 SINGLE n 1.089 0.0100 0.978 0.0118 -WYD CBE H36 SINGLE n 1.089 0.0100 0.978 0.0118 -WYD NAA H37 SINGLE n 1.036 0.0160 0.888 0.0200 -WYD NAA H38 SINGLE n 1.036 0.0160 0.888 0.0200 -WYD O3 H40 SINGLE n 0.970 0.0120 0.841 0.0200 -WYD O6 H41 SINGLE n 0.970 0.0120 0.848 0.0200 -WYD OBK H42 SINGLE n 0.970 0.0120 0.841 0.0200 -WYD OBL H43 SINGLE n 0.970 0.0120 0.848 0.0200 -WYD OBQ H44 SINGLE n 0.970 0.0120 0.841 0.0200 +WYD CAN NAA SINGLE n 1.464 0.0200 1.464 0.0200 +WYD CAN CBG SINGLE n 1.467 0.0100 1.467 0.0100 +WYD CAZ CBG TRIPLE n 1.188 0.0100 1.188 0.0100 +WYD CAZ CBI SINGLE n 1.446 0.0100 1.446 0.0100 +WYD CAF CBI DOUBLE y 1.392 0.0100 1.392 0.0100 +WYD CAF CBA SINGLE y 1.380 0.0112 1.380 0.0112 +WYD CBB CBI SINGLE y 1.395 0.0100 1.395 0.0100 +WYD CAP CBA DOUBLE y 1.383 0.0130 1.383 0.0130 +WYD CAO CBB DOUBLE y 1.387 0.0100 1.387 0.0100 +WYD CAO CAP SINGLE y 1.384 0.0100 1.384 0.0100 +WYD CAO CBE SINGLE n 1.508 0.0100 1.508 0.0100 +WYD CBE NAC SINGLE n 1.468 0.0100 1.468 0.0100 +WYD NAB NAC SINGLE y 1.340 0.0100 1.340 0.0100 +WYD CBD NAC SINGLE y 1.344 0.0100 1.344 0.0100 +WYD C7 O7 DOUBLE n 1.225 0.0148 1.225 0.0148 +WYD NAB NAE DOUBLE y 1.317 0.0100 1.317 0.0100 +WYD C3 O3 SINGLE n 1.423 0.0100 1.423 0.0100 +WYD CAY OBQ SINGLE n 1.426 0.0100 1.426 0.0100 +WYD C7 N2 SINGLE n 1.326 0.0129 1.326 0.0129 +WYD N2 C2 SINGLE n 1.459 0.0103 1.459 0.0103 +WYD CAS CBD DOUBLE y 1.365 0.0100 1.365 0.0100 +WYD C7 C8 SINGLE n 1.500 0.0100 1.500 0.0100 +WYD CAS NAE SINGLE y 1.360 0.0100 1.360 0.0100 +WYD C3 C2 SINGLE n 1.528 0.0100 1.528 0.0100 +WYD C4 C3 SINGLE n 1.523 0.0125 1.523 0.0125 +WYD CAJ CAS SINGLE n 1.492 0.0100 1.492 0.0100 +WYD CAH OBP SINGLE n 1.426 0.0100 1.426 0.0100 +WYD CAJ OBP SINGLE n 1.417 0.0200 1.417 0.0200 +WYD CAQ OBK SINGLE n 1.424 0.0100 1.424 0.0100 +WYD CAH CAQ SINGLE n 1.527 0.0100 1.527 0.0100 +WYD CAK CAQ SINGLE n 1.523 0.0113 1.523 0.0113 +WYD C4 O4 SINGLE n 1.433 0.0151 1.433 0.0151 +WYD CAK O4 SINGLE n 1.393 0.0100 1.393 0.0100 +WYD C1 C2 SINGLE n 1.530 0.0100 1.530 0.0100 +WYD CAH CAY SINGLE n 1.527 0.0100 1.527 0.0100 +WYD CAX CAY SINGLE n 1.527 0.0100 1.527 0.0100 +WYD CAK OBR SINGLE n 1.426 0.0100 1.426 0.0100 +WYD CAX OBR SINGLE n 1.437 0.0120 1.437 0.0120 +WYD CAI CAV SINGLE n 1.517 0.0143 1.517 0.0143 +WYD CAV O1 SINGLE n 1.424 0.0167 1.424 0.0167 +WYD C4 C5 SINGLE n 1.528 0.0100 1.528 0.0100 +WYD CAI CAU SINGLE n 1.513 0.0200 1.513 0.0200 +WYD C1 O1 SINGLE n 1.404 0.0151 1.404 0.0151 +WYD C1 O5 SINGLE n 1.415 0.0137 1.415 0.0137 +WYD CAR CAX SINGLE n 1.512 0.0104 1.512 0.0104 +WYD CAR OBL SINGLE n 1.422 0.0156 1.422 0.0156 +WYD C5 O5 SINGLE n 1.437 0.0120 1.437 0.0120 +WYD C5 C6 SINGLE n 1.512 0.0104 1.512 0.0104 +WYD C6 O6 SINGLE n 1.422 0.0156 1.422 0.0156 +WYD C4 H1 SINGLE n 1.092 0.0100 0.992 0.0117 +WYD C5 H2 SINGLE n 1.092 0.0100 0.997 0.0100 +WYD C6 H3 SINGLE n 1.092 0.0100 0.988 0.0153 +WYD C6 H4 SINGLE n 1.092 0.0100 0.988 0.0153 +WYD C8 H5 SINGLE n 1.092 0.0100 0.969 0.0173 +WYD C8 H6 SINGLE n 1.092 0.0100 0.969 0.0173 +WYD C8 H7 SINGLE n 1.092 0.0100 0.969 0.0173 +WYD N2 H8 SINGLE n 1.013 0.0120 0.863 0.0200 +WYD C3 H9 SINGLE n 1.092 0.0100 0.994 0.0100 +WYD C1 H10 SINGLE n 1.092 0.0100 0.989 0.0162 +WYD C2 H11 SINGLE n 1.092 0.0100 0.992 0.0112 +WYD CAF H12 SINGLE n 1.085 0.0150 0.943 0.0163 +WYD CAH H13 SINGLE n 1.092 0.0100 0.980 0.0100 +WYD CAI H14 SINGLE n 1.092 0.0100 0.981 0.0155 +WYD CAI H15 SINGLE n 1.092 0.0100 0.981 0.0155 +WYD CAJ H16 SINGLE n 1.092 0.0100 0.975 0.0102 +WYD CAJ H17 SINGLE n 1.092 0.0100 0.975 0.0102 +WYD CAK H18 SINGLE n 1.092 0.0100 0.992 0.0108 +WYD CAN H19 SINGLE n 1.092 0.0100 0.981 0.0158 +WYD CAN H20 SINGLE n 1.092 0.0100 0.981 0.0158 +WYD CAP H21 SINGLE n 1.085 0.0150 0.944 0.0143 +WYD CAQ H22 SINGLE n 1.092 0.0100 0.985 0.0159 +WYD CAR H23 SINGLE n 1.092 0.0100 0.988 0.0153 +WYD CAR H24 SINGLE n 1.092 0.0100 0.988 0.0153 +WYD CAU H25 SINGLE n 1.092 0.0100 0.976 0.0140 +WYD CAU H26 SINGLE n 1.092 0.0100 0.976 0.0140 +WYD CAU H27 SINGLE n 1.092 0.0100 0.976 0.0140 +WYD CAV H28 SINGLE n 1.092 0.0100 0.987 0.0100 +WYD CAV H29 SINGLE n 1.092 0.0100 0.987 0.0100 +WYD CAX H30 SINGLE n 1.092 0.0100 0.997 0.0100 +WYD CAY H31 SINGLE n 1.092 0.0100 0.995 0.0100 +WYD CBA H32 SINGLE n 1.085 0.0150 0.938 0.0100 +WYD CBB H33 SINGLE n 1.085 0.0150 0.945 0.0132 +WYD CBD H34 SINGLE n 1.085 0.0150 0.942 0.0200 +WYD CBE H35 SINGLE n 1.092 0.0100 0.979 0.0121 +WYD CBE H36 SINGLE n 1.092 0.0100 0.979 0.0121 +WYD NAA H37 SINGLE n 1.018 0.0520 0.886 0.0200 +WYD NAA H38 SINGLE n 1.018 0.0520 0.886 0.0200 +WYD O3 H40 SINGLE n 0.972 0.0180 0.840 0.0200 +WYD O6 H41 SINGLE n 0.972 0.0180 0.846 0.0200 +WYD OBK H42 SINGLE n 0.972 0.0180 0.840 0.0200 +WYD OBL H43 SINGLE n 0.972 0.0180 0.846 0.0200 +WYD OBQ H44 SINGLE n 0.972 0.0180 0.840 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -219,170 +314,171 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -WYD C3 C4 O4 108.580 2.45 -WYD C3 C4 C5 110.072 1.92 -WYD C3 C4 H1 109.166 1.50 -WYD O4 C4 C5 109.005 2.24 -WYD O4 C4 H1 109.684 1.50 -WYD C5 C4 H1 109.688 1.50 -WYD C4 C5 O5 109.386 1.50 -WYD C4 C5 C6 113.430 1.57 -WYD C4 C5 H2 109.100 1.50 -WYD O5 C5 C6 106.879 1.50 -WYD O5 C5 H2 109.134 1.50 -WYD C6 C5 H2 109.269 1.50 -WYD C5 C6 O6 111.299 2.09 -WYD C5 C6 H3 109.363 1.50 -WYD C5 C6 H4 109.363 1.50 -WYD O6 C6 H3 109.265 1.50 -WYD O6 C6 H4 109.265 1.50 -WYD H3 C6 H4 108.155 1.50 -WYD O7 C7 N2 121.945 1.50 -WYD O7 C7 C8 122.067 1.50 -WYD N2 C7 C8 115.988 1.50 -WYD C7 C8 H5 109.527 1.50 -WYD C7 C8 H6 109.527 1.50 -WYD C7 C8 H7 109.527 1.50 -WYD H5 C8 H6 109.365 1.50 -WYD H5 C8 H7 109.365 1.50 -WYD H6 C8 H7 109.365 1.50 -WYD C7 N2 C2 123.083 2.48 -WYD C7 N2 H8 118.617 2.66 -WYD C2 N2 H8 118.300 1.53 -WYD O3 C3 C2 109.400 2.63 -WYD O3 C3 C4 110.081 2.02 -WYD O3 C3 H9 108.954 1.50 -WYD C2 C3 C4 111.833 2.54 -WYD C2 C3 H9 108.177 2.01 -WYD C4 C3 H9 109.166 1.50 -WYD C2 C1 O1 108.375 1.50 -WYD C2 C1 O5 110.341 1.50 -WYD C2 C1 H10 109.604 1.50 -WYD O1 C1 O5 110.062 2.45 -WYD O1 C1 H10 109.349 1.50 -WYD O5 C1 H10 109.866 1.50 -WYD N2 C2 C3 110.454 2.38 -WYD N2 C2 C1 111.780 3.00 -WYD N2 C2 H11 107.121 2.62 -WYD C3 C2 C1 110.235 1.50 -WYD C3 C2 H11 107.579 2.24 -WYD C1 C2 H11 108.347 1.50 -WYD CBI CAF CBA 120.158 1.50 -WYD CBI CAF H12 119.950 1.50 -WYD CBA CAF H12 119.892 1.50 -WYD OBP CAH CAQ 109.116 2.14 -WYD OBP CAH CAY 109.116 2.14 -WYD OBP CAH H13 109.096 1.50 -WYD CAQ CAH CAY 111.667 1.71 -WYD CAQ CAH H13 109.359 1.50 -WYD CAY CAH H13 109.558 1.50 -WYD CAV CAI CAU 112.113 2.18 -WYD CAV CAI H14 108.893 1.50 -WYD CAV CAI H15 108.893 1.50 -WYD CAU CAI H14 109.194 1.50 -WYD CAU CAI H15 109.194 1.50 -WYD H14 CAI H15 107.894 1.50 -WYD CAS CAJ OBP 111.783 1.95 -WYD CAS CAJ H16 109.578 1.50 -WYD CAS CAJ H17 109.578 1.50 -WYD OBP CAJ H16 109.514 1.50 -WYD OBP CAJ H17 109.514 1.50 -WYD H16 CAJ H17 108.172 1.50 -WYD CAQ CAK O4 108.782 1.93 -WYD CAQ CAK OBR 110.316 1.50 -WYD CAQ CAK H18 109.438 1.50 -WYD O4 CAK OBR 110.157 1.98 -WYD O4 CAK H18 109.369 1.50 -WYD OBR CAK H18 109.132 1.50 -WYD NAA CAN CBG 111.850 1.90 -WYD NAA CAN H19 109.140 1.50 -WYD NAA CAN H20 109.140 1.50 -WYD CBG CAN H19 109.370 1.50 -WYD CBG CAN H20 109.370 1.50 -WYD H19 CAN H20 107.890 1.50 -WYD CBB CAO CAP 119.058 1.50 -WYD CBB CAO CBE 120.169 1.50 -WYD CAP CAO CBE 120.772 1.50 -WYD CBA CAP CAO 120.613 1.50 -WYD CBA CAP H21 119.697 1.50 -WYD CAO CAP H21 119.690 1.50 -WYD OBK CAQ CAH 108.784 2.40 -WYD OBK CAQ CAK 109.907 1.90 -WYD OBK CAQ H22 108.551 1.50 -WYD CAH CAQ CAK 110.229 1.69 -WYD CAH CAQ H22 109.172 1.50 -WYD CAK CAQ H22 108.647 1.50 -WYD CAX CAR OBL 111.299 2.09 -WYD CAX CAR H23 109.363 1.50 -WYD CAX CAR H24 109.363 1.50 -WYD OBL CAR H23 109.265 1.50 -WYD OBL CAR H24 109.265 1.50 -WYD H23 CAR H24 108.155 1.50 -WYD CBD CAS NAE 108.191 1.50 -WYD CBD CAS CAJ 130.068 1.50 -WYD NAE CAS CAJ 121.741 1.50 -WYD CAI CAU H25 109.599 1.50 -WYD CAI CAU H26 109.599 1.50 -WYD CAI CAU H27 109.599 1.50 -WYD H25 CAU H26 109.380 1.50 -WYD H25 CAU H27 109.380 1.50 -WYD H26 CAU H27 109.380 1.50 -WYD CAI CAV O1 109.183 2.40 -WYD CAI CAV H28 110.123 1.50 -WYD CAI CAV H29 110.123 1.50 -WYD O1 CAV H28 109.567 1.50 -WYD O1 CAV H29 109.567 1.50 -WYD H28 CAV H29 108.316 1.50 -WYD CAY CAX OBR 109.140 1.86 -WYD CAY CAX CAR 112.996 1.59 -WYD CAY CAX H30 108.960 1.50 -WYD OBR CAX CAR 106.879 1.50 -WYD OBR CAX H30 109.134 1.50 -WYD CAR CAX H30 109.269 1.50 -WYD OBQ CAY CAH 110.191 1.50 -WYD OBQ CAY CAX 109.072 2.07 -WYD OBQ CAY H31 109.194 1.50 -WYD CAH CAY CAX 109.530 2.25 -WYD CAH CAY H31 109.014 1.50 -WYD CAX CAY H31 109.223 1.50 -WYD CBG CAZ CBI 177.148 2.11 -WYD CAF CBA CAP 120.085 1.50 -WYD CAF CBA H32 119.957 1.50 -WYD CAP CBA H32 119.957 1.50 -WYD CBI CBB CAO 121.185 1.50 -WYD CBI CBB H33 119.436 1.50 -WYD CAO CBB H33 119.379 1.50 -WYD NAC CBD CAS 107.007 2.05 -WYD NAC CBD H34 125.853 1.50 -WYD CAS CBD H34 127.140 1.78 -WYD CAO CBE NAC 111.971 2.43 -WYD CAO CBE H35 109.138 1.50 -WYD CAO CBE H36 109.138 1.50 -WYD NAC CBE H35 109.096 1.50 -WYD NAC CBE H36 109.096 1.50 -WYD H35 CBE H36 107.929 1.50 -WYD CAN CBG CAZ 180.000 3.00 -WYD CAZ CBI CAF 120.513 1.50 -WYD CAZ CBI CBB 120.586 1.50 -WYD CAF CBI CBB 118.901 1.50 -WYD CAN NAA H37 111.861 3.00 -WYD CAN NAA H38 111.861 3.00 -WYD H37 NAA H38 107.243 3.00 -WYD NAC NAB NAE 107.756 1.50 -WYD CBE NAC NAB 118.100 1.50 -WYD CBE NAC CBD 124.795 3.00 -WYD NAB NAC CBD 111.346 1.50 -WYD NAB NAE CAS 108.977 1.50 -WYD CAV O1 C1 113.687 1.50 -WYD C3 O3 H40 108.064 2.53 -WYD C4 O4 CAK 117.488 1.88 -WYD C1 O5 C5 111.681 1.50 -WYD C6 O6 H41 109.472 2.41 -WYD CAQ OBK H42 109.126 2.06 -WYD CAR OBL H43 109.472 2.41 -WYD CAH OBP CAJ 114.483 1.50 -WYD CAY OBQ H44 109.564 3.00 -WYD CAK OBR CAX 113.300 1.50 +WYD C3 C4 O4 108.237 3.00 +WYD C3 C4 C5 109.864 2.78 +WYD C3 C4 H1 109.180 1.50 +WYD O4 C4 C5 109.227 3.00 +WYD O4 C4 H1 109.680 1.50 +WYD C5 C4 H1 109.700 1.50 +WYD C4 C5 O5 109.260 1.57 +WYD C4 C5 C6 113.491 1.93 +WYD C4 C5 H2 109.243 1.50 +WYD O5 C5 C6 106.815 1.61 +WYD O5 C5 H2 109.163 1.50 +WYD C6 C5 H2 109.276 1.50 +WYD C5 C6 O6 111.292 3.00 +WYD C5 C6 H3 109.349 1.50 +WYD C5 C6 H4 109.349 1.50 +WYD O6 C6 H3 109.225 1.50 +WYD O6 C6 H4 109.225 1.50 +WYD H3 C6 H4 108.216 1.55 +WYD O7 C7 N2 122.171 1.50 +WYD O7 C7 C8 121.852 1.50 +WYD N2 C7 C8 115.977 1.50 +WYD C7 C8 H5 109.560 2.35 +WYD C7 C8 H6 109.560 2.35 +WYD C7 C8 H7 109.560 2.35 +WYD H5 C8 H6 109.363 2.66 +WYD H5 C8 H7 109.363 2.66 +WYD H6 C8 H7 109.363 2.66 +WYD C7 N2 C2 122.343 1.50 +WYD C7 N2 H8 118.735 3.00 +WYD C2 N2 H8 118.922 1.50 +WYD O3 C3 C2 109.014 2.25 +WYD O3 C3 C4 110.103 3.00 +WYD O3 C3 H9 109.020 1.50 +WYD C2 C3 C4 110.402 1.50 +WYD C2 C3 H9 108.916 1.50 +WYD C4 C3 H9 109.180 1.50 +WYD C2 C1 O1 108.438 1.50 +WYD C2 C1 O5 109.950 1.59 +WYD C2 C1 H10 109.699 1.50 +WYD O1 C1 O5 109.874 3.00 +WYD O1 C1 H10 109.395 1.50 +WYD O5 C1 H10 109.509 1.94 +WYD N2 C2 C3 111.246 1.50 +WYD N2 C2 C1 111.677 1.81 +WYD N2 C2 H11 108.033 1.50 +WYD C3 C2 C1 111.604 1.50 +WYD C3 C2 H11 108.004 1.50 +WYD C1 C2 H11 108.047 1.50 +WYD CBI CAF CBA 120.080 1.50 +WYD CBI CAF H12 119.980 1.50 +WYD CBA CAF H12 119.939 1.50 +WYD OBP CAH CAQ 109.323 3.00 +WYD OBP CAH CAY 109.323 3.00 +WYD OBP CAH H13 109.085 1.50 +WYD CAQ CAH CAY 110.996 1.50 +WYD CAQ CAH H13 109.644 1.50 +WYD CAY CAH H13 109.679 1.50 +WYD CAV CAI CAU 117.575 3.00 +WYD CAV CAI H14 107.872 1.50 +WYD CAV CAI H15 107.872 1.50 +WYD CAU CAI H14 109.157 1.52 +WYD CAU CAI H15 109.157 1.52 +WYD H14 CAI H15 107.861 1.50 +WYD CAS CAJ OBP 109.281 1.50 +WYD CAS CAJ H16 109.903 1.50 +WYD CAS CAJ H17 109.903 1.50 +WYD OBP CAJ H16 109.819 1.50 +WYD OBP CAJ H17 109.819 1.50 +WYD H16 CAJ H17 108.326 1.50 +WYD CAQ CAK O4 108.448 3.00 +WYD CAQ CAK OBR 110.285 1.56 +WYD CAQ CAK H18 109.493 1.50 +WYD O4 CAK OBR 110.493 3.00 +WYD O4 CAK H18 109.294 1.50 +WYD OBR CAK H18 109.051 1.50 +WYD NAA CAN CBG 112.422 3.00 +WYD NAA CAN H19 109.059 1.56 +WYD NAA CAN H20 109.059 1.56 +WYD CBG CAN H19 109.212 1.50 +WYD CBG CAN H20 109.212 1.50 +WYD H19 CAN H20 107.516 3.00 +WYD CBB CAO CAP 118.825 1.50 +WYD CBB CAO CBE 120.419 1.54 +WYD CAP CAO CBE 120.756 1.62 +WYD CBA CAP CAO 120.593 1.50 +WYD CBA CAP H21 119.711 1.50 +WYD CAO CAP H21 119.696 1.50 +WYD OBK CAQ CAH 109.205 3.00 +WYD OBK CAQ CAK 109.992 2.88 +WYD OBK CAQ H22 108.790 1.81 +WYD CAH CAQ CAK 110.065 2.54 +WYD CAH CAQ H22 109.133 1.50 +WYD CAK CAQ H22 108.629 1.50 +WYD CAX CAR OBL 111.292 3.00 +WYD CAX CAR H23 109.349 1.50 +WYD CAX CAR H24 109.349 1.50 +WYD OBL CAR H23 109.225 1.50 +WYD OBL CAR H24 109.225 1.50 +WYD H23 CAR H24 108.216 1.55 +WYD CBD CAS NAE 108.128 1.50 +WYD CBD CAS CAJ 130.456 1.50 +WYD NAE CAS CAJ 121.417 2.65 +WYD CAI CAU H25 109.631 1.50 +WYD CAI CAU H26 109.631 1.50 +WYD CAI CAU H27 109.631 1.50 +WYD H25 CAU H26 109.381 1.50 +WYD H25 CAU H27 109.381 1.50 +WYD H26 CAU H27 109.381 1.50 +WYD CAI CAV O1 109.092 3.00 +WYD CAI CAV H28 109.656 1.50 +WYD CAI CAV H29 109.656 1.50 +WYD O1 CAV H28 109.624 1.50 +WYD O1 CAV H29 109.624 1.50 +WYD H28 CAV H29 108.419 1.50 +WYD CAY CAX OBR 109.344 2.89 +WYD CAY CAX CAR 112.967 2.47 +WYD CAY CAX H30 108.992 1.59 +WYD OBR CAX CAR 106.815 1.61 +WYD OBR CAX H30 109.163 1.50 +WYD CAR CAX H30 109.276 1.50 +WYD OBQ CAY CAH 110.327 2.06 +WYD OBQ CAY CAX 109.329 3.00 +WYD OBQ CAY H31 109.149 2.76 +WYD CAH CAY CAX 109.530 3.00 +WYD CAH CAY H31 109.007 1.50 +WYD CAX CAY H31 109.252 1.51 +WYD CBG CAZ CBI 180.000 3.00 +WYD CAF CBA CAP 120.174 1.50 +WYD CAF CBA H32 119.913 1.50 +WYD CAP CBA H32 119.913 1.50 +WYD CBI CBB CAO 121.036 1.50 +WYD CBI CBB H33 119.555 1.50 +WYD CAO CBB H33 119.410 1.50 +WYD NAC CBD CAS 104.991 1.50 +WYD NAC CBD H34 126.944 2.95 +WYD CAS CBD H34 128.068 2.97 +WYD CAO CBE NAC 112.139 1.50 +WYD CAO CBE H35 109.157 1.50 +WYD CAO CBE H36 109.157 1.50 +WYD NAC CBE H35 109.040 1.50 +WYD NAC CBE H36 109.040 1.50 +WYD H35 CBE H36 107.955 1.50 +WYD CAN CBG CAZ 180.000 3.00 +WYD CAZ CBI CAF 120.705 1.50 +WYD CAZ CBI CBB 120.003 1.50 +WYD CAF CBI CBB 119.292 1.50 +WYD CAN NAA H37 111.478 3.00 +WYD CAN NAA H38 111.478 3.00 +WYD H37 NAA H38 108.079 3.00 +WYD NAC NAB NAE 107.087 1.50 +WYD CBE NAC NAB 120.145 1.50 +WYD CBE NAC CBD 129.052 1.50 +WYD NAB NAC CBD 110.803 1.50 +WYD NAB NAE CAS 108.988 1.50 +WYD CAV O1 C1 113.917 2.00 +WYD C3 O3 H40 108.037 3.00 +WYD C4 O4 CAK 117.674 3.00 +WYD C1 O5 C5 112.364 1.93 +WYD C6 O6 H41 109.424 3.00 +WYD CAQ OBK H42 109.250 3.00 +WYD CAR OBL H43 109.424 3.00 +WYD CAH OBP CAJ 113.918 3.00 +WYD CAY OBQ H44 109.495 3.00 +WYD CAK OBR CAX 113.345 2.07 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -393,170 +489,165 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -WYD nu05 C5 O5 C1 C2 -66.080 10.0 3 -WYD nu15 O5 C1 C2 C3 57.962 10.0 3 -WYD nu25 C1 C2 C3 C4 -51.492 10.0 3 -WYD nu35 C2 C3 C4 C5 50.940 10.0 3 -WYD nu45 C3 C4 C5 O5 -57.548 10.0 3 -WYD nu55 C4 C5 O5 C1 66.131 10.0 3 -WYD nu0R CAX OBR CAK CAQ -65.148 10.0 3 -WYD nu1R OBR CAK CAQ CAH 57.310 10.0 3 -WYD nu2R CAK CAQ CAH CAY -51.017 10.0 3 -WYD nu3R CAQ CAH CAY CAX 51.167 10.0 3 -WYD nu4R CAH CAY CAX OBR -58.755 10.0 3 -WYD nu5R CAY CAX OBR CAK 66.369 10.0 3 -WYD const_sp2_sp2_1 CBA CAF CBI CBB 0.000 5.0 2 -WYD const_sp2_sp2_2 CBA CAF CBI CAZ 180.000 5.0 2 -WYD const_sp2_sp2_3 H12 CAF CBI CBB 180.000 5.0 2 -WYD const_sp2_sp2_4 H12 CAF CBI CAZ 0.000 5.0 2 -WYD const_sp2_sp2_5 CAO CBB CBI CAF 0.000 5.0 2 -WYD const_sp2_sp2_6 CAO CBB CBI CAZ 180.000 5.0 2 -WYD const_sp2_sp2_7 H33 CBB CBI CAF 180.000 5.0 2 -WYD const_sp2_sp2_8 H33 CBB CBI CAZ 0.000 5.0 2 -WYD const_sp2_sp2_9 CAP CAO CBB CBI 0.000 5.0 2 -WYD const_10 CAP CAO CBB H33 180.000 10.0 2 -WYD const_11 CBE CAO CBB CBI 180.000 10.0 2 -WYD const_12 CBE CAO CBB H33 0.000 10.0 2 -WYD const_13 CBB CAO CAP CBA 0.000 10.0 2 -WYD const_14 CBB CAO CAP H21 180.000 10.0 2 -WYD const_15 CBE CAO CAP CBA 180.000 10.0 2 -WYD const_16 CBE CAO CAP H21 0.000 10.0 2 -WYD const_17 CAO CAP CBA CAF 0.000 10.0 2 -WYD const_18 CAO CAP CBA H32 180.000 10.0 2 -WYD const_19 H21 CAP CBA CAF 180.000 10.0 2 -WYD const_20 H21 CAP CBA H32 0.000 10.0 2 -WYD const_21 NAE CAS CBD NAC 0.000 10.0 2 -WYD const_22 NAE CAS CBD H34 180.000 10.0 2 -WYD const_23 CAJ CAS CBD NAC 180.000 10.0 2 -WYD const_24 CAJ CAS CBD H34 0.000 10.0 2 -WYD const_25 CAS CBD NAC NAB 0.000 10.0 2 -WYD const_26 CAS CBD NAC CBE 180.000 10.0 2 -WYD const_27 H34 CBD NAC NAB 180.000 10.0 2 -WYD const_28 H34 CBD NAC CBE 0.000 10.0 2 -WYD const_29 NAE NAB NAC CBD 0.000 10.0 2 -WYD const_30 NAE NAB NAC CBE 180.000 10.0 2 -WYD const_31 NAC NAB NAE CAS 0.000 10.0 2 -WYD sp3_sp3_67 CBG CAN NAA H37 180.000 10.0 3 -WYD sp3_sp3_68 CBG CAN NAA H38 -60.000 10.0 3 -WYD sp3_sp3_69 H19 CAN NAA H37 60.000 10.0 3 -WYD sp3_sp3_70 H19 CAN NAA H38 180.000 10.0 3 -WYD sp3_sp3_71 H20 CAN NAA H37 -60.000 10.0 3 -WYD sp3_sp3_72 H20 CAN NAA H38 60.000 10.0 3 -WYD sp3_sp3_73 CAZ CBG CAN NAA 180.000 10.0 3 -WYD sp3_sp3_74 CAZ CBG CAN H19 -60.000 10.0 3 -WYD sp3_sp3_75 CAZ CBG CAN H20 60.000 10.0 3 -WYD other_tor_1 CBI CAZ CBG CAN 180.000 10.0 1 -WYD other_tor_2 CBG CAZ CBI CAF 90.000 10.0 1 -WYD other_tor_3 CBG CAZ CBI CBB -90.000 10.0 1 -WYD const_32 CBI CAF CBA CAP 0.000 10.0 2 -WYD const_33 CBI CAF CBA H32 180.000 10.0 2 -WYD const_34 H12 CAF CBA CAP 180.000 10.0 2 -WYD const_35 H12 CAF CBA H32 0.000 10.0 2 -WYD sp2_sp3_1 CBB CAO CBE H35 150.000 10.0 6 -WYD sp2_sp3_2 CBB CAO CBE NAC -90.000 10.0 6 -WYD sp2_sp3_3 CBB CAO CBE H36 30.000 10.0 6 -WYD sp2_sp3_4 CAP CAO CBE H35 -30.000 10.0 6 -WYD sp2_sp3_5 CAP CAO CBE NAC 90.000 10.0 6 -WYD sp2_sp3_6 CAP CAO CBE H36 -150.000 10.0 6 -WYD sp2_sp3_7 NAB NAC CBE H35 150.000 10.0 6 -WYD sp2_sp3_8 NAB NAC CBE CAO -90.000 10.0 6 -WYD sp2_sp3_9 NAB NAC CBE H36 30.000 10.0 6 -WYD sp2_sp3_10 CBD NAC CBE H35 -30.000 10.0 6 -WYD sp2_sp3_11 CBD NAC CBE CAO 90.000 10.0 6 -WYD sp2_sp3_12 CBD NAC CBE H36 -150.000 10.0 6 -WYD sp3_sp3_76 C2 C3 O3 H40 180.000 10.0 3 -WYD sp3_sp3_77 C4 C3 O3 H40 60.000 10.0 3 -WYD sp3_sp3_78 H9 C3 O3 H40 -60.000 10.0 3 -WYD sp3_sp3_79 CAH CAY OBQ H44 180.000 10.0 3 -WYD sp3_sp3_80 CAX CAY OBQ H44 60.000 10.0 3 -WYD sp3_sp3_81 H31 CAY OBQ H44 -60.000 10.0 3 -WYD sp2_sp2_1 C8 C7 N2 C2 180.000 5.0 2 -WYD sp2_sp2_2 C8 C7 N2 H8 0.000 5.0 2 -WYD sp2_sp2_3 O7 C7 N2 C2 0.000 5.0 2 -WYD sp2_sp2_4 O7 C7 N2 H8 180.000 5.0 2 -WYD sp2_sp3_13 C7 N2 C2 C3 0.000 10.0 6 -WYD sp2_sp3_14 C7 N2 C2 C1 120.000 10.0 6 -WYD sp2_sp3_15 C7 N2 C2 H11 -120.000 10.0 6 -WYD sp2_sp3_16 H8 N2 C2 C3 180.000 10.0 6 -WYD sp2_sp3_17 H8 N2 C2 C1 -60.000 10.0 6 -WYD sp2_sp3_18 H8 N2 C2 H11 60.000 10.0 6 -WYD sp2_sp3_19 O7 C7 C8 H5 0.000 10.0 6 -WYD sp2_sp3_20 O7 C7 C8 H6 120.000 10.0 6 -WYD sp2_sp3_21 O7 C7 C8 H7 -120.000 10.0 6 -WYD sp2_sp3_22 N2 C7 C8 H5 180.000 10.0 6 -WYD sp2_sp3_23 N2 C7 C8 H6 -60.000 10.0 6 -WYD sp2_sp3_24 N2 C7 C8 H7 60.000 10.0 6 -WYD const_36 CBD CAS NAE NAB 0.000 10.0 2 -WYD const_37 CAJ CAS NAE NAB 180.000 10.0 2 -WYD sp2_sp3_25 CBD CAS CAJ H16 150.000 10.0 6 -WYD sp2_sp3_26 CBD CAS CAJ OBP -90.000 10.0 6 -WYD sp2_sp3_27 CBD CAS CAJ H17 30.000 10.0 6 -WYD sp2_sp3_28 NAE CAS CAJ H16 -30.000 10.0 6 -WYD sp2_sp3_29 NAE CAS CAJ OBP 90.000 10.0 6 -WYD sp2_sp3_30 NAE CAS CAJ H17 -150.000 10.0 6 -WYD sp3_sp3_82 CAQ CAH OBP CAJ 180.000 10.0 3 -WYD sp3_sp3_83 CAY CAH OBP CAJ 60.000 10.0 3 -WYD sp3_sp3_84 H13 CAH OBP CAJ -60.000 10.0 3 -WYD sp3_sp3_85 CAS CAJ OBP CAH 180.000 10.0 3 -WYD sp3_sp3_86 H16 CAJ OBP CAH 60.000 10.0 3 -WYD sp3_sp3_87 H17 CAJ OBP CAH -60.000 10.0 3 -WYD sp3_sp3_88 CAH CAQ OBK H42 180.000 10.0 3 -WYD sp3_sp3_89 CAK CAQ OBK H42 60.000 10.0 3 -WYD sp3_sp3_90 H22 CAQ OBK H42 -60.000 10.0 3 -WYD sp3_sp3_91 C3 C4 O4 CAK 180.000 10.0 3 -WYD sp3_sp3_92 C5 C4 O4 CAK 60.000 10.0 3 -WYD sp3_sp3_93 H1 C4 O4 CAK -60.000 10.0 3 -WYD sp3_sp3_94 CAQ CAK O4 C4 180.000 10.0 3 -WYD sp3_sp3_95 OBR CAK O4 C4 60.000 10.0 3 -WYD sp3_sp3_96 H18 CAK O4 C4 -60.000 10.0 3 -WYD sp3_sp3_106 CAU CAI CAV O1 180.000 10.0 3 -WYD sp3_sp3_107 CAU CAI CAV H28 -60.000 10.0 3 -WYD sp3_sp3_108 CAU CAI CAV H29 60.000 10.0 3 -WYD sp3_sp3_109 H14 CAI CAV O1 60.000 10.0 3 -WYD sp3_sp3_110 H14 CAI CAV H28 180.000 10.0 3 -WYD sp3_sp3_111 H14 CAI CAV H29 -60.000 10.0 3 -WYD sp3_sp3_112 H15 CAI CAV O1 -60.000 10.0 3 -WYD sp3_sp3_113 H15 CAI CAV H28 60.000 10.0 3 -WYD sp3_sp3_114 H15 CAI CAV H29 180.000 10.0 3 -WYD sp3_sp3_115 CAI CAV O1 C1 180.000 10.0 3 -WYD sp3_sp3_116 H28 CAV O1 C1 60.000 10.0 3 -WYD sp3_sp3_117 H29 CAV O1 C1 -60.000 10.0 3 -WYD sp3_sp3_127 CAV CAI CAU H25 180.000 10.0 3 -WYD sp3_sp3_128 CAV CAI CAU H26 -60.000 10.0 3 -WYD sp3_sp3_129 CAV CAI CAU H27 60.000 10.0 3 -WYD sp3_sp3_130 H14 CAI CAU H25 60.000 10.0 3 -WYD sp3_sp3_131 H14 CAI CAU H26 180.000 10.0 3 -WYD sp3_sp3_132 H14 CAI CAU H27 -60.000 10.0 3 -WYD sp3_sp3_133 H15 CAI CAU H25 -60.000 10.0 3 -WYD sp3_sp3_134 H15 CAI CAU H26 60.000 10.0 3 -WYD sp3_sp3_135 H15 CAI CAU H27 180.000 10.0 3 -WYD sp3_sp3_136 C2 C1 O1 CAV 180.000 10.0 3 -WYD sp3_sp3_137 O5 C1 O1 CAV 60.000 10.0 3 -WYD sp3_sp3_138 H10 C1 O1 CAV -60.000 10.0 3 -WYD sp3_sp3_139 OBL CAR CAX CAY 180.000 10.0 3 -WYD sp3_sp3_140 OBL CAR CAX OBR -60.000 10.0 3 -WYD sp3_sp3_141 OBL CAR CAX H30 60.000 10.0 3 -WYD sp3_sp3_142 H23 CAR CAX CAY 60.000 10.0 3 -WYD sp3_sp3_143 H23 CAR CAX OBR 180.000 10.0 3 -WYD sp3_sp3_144 H23 CAR CAX H30 -60.000 10.0 3 -WYD sp3_sp3_145 H24 CAR CAX CAY -60.000 10.0 3 -WYD sp3_sp3_146 H24 CAR CAX OBR 60.000 10.0 3 -WYD sp3_sp3_147 H24 CAR CAX H30 180.000 10.0 3 -WYD sp3_sp3_148 CAX CAR OBL H43 180.000 10.0 3 -WYD sp3_sp3_149 H23 CAR OBL H43 60.000 10.0 3 -WYD sp3_sp3_150 H24 CAR OBL H43 -60.000 10.0 3 -WYD sp3_sp3_151 C4 C5 C6 O6 180.000 10.0 3 -WYD sp3_sp3_152 C4 C5 C6 H3 -60.000 10.0 3 -WYD sp3_sp3_153 C4 C5 C6 H4 60.000 10.0 3 -WYD sp3_sp3_154 O5 C5 C6 O6 60.000 10.0 3 -WYD sp3_sp3_155 O5 C5 C6 H3 180.000 10.0 3 -WYD sp3_sp3_156 O5 C5 C6 H4 -60.000 10.0 3 -WYD sp3_sp3_157 H2 C5 C6 O6 -60.000 10.0 3 -WYD sp3_sp3_158 H2 C5 C6 H3 60.000 10.0 3 -WYD sp3_sp3_159 H2 C5 C6 H4 180.000 10.0 3 -WYD sp3_sp3_160 C5 C6 O6 H41 180.000 10.0 3 -WYD sp3_sp3_161 H3 C6 O6 H41 60.000 10.0 3 -WYD sp3_sp3_162 H4 C6 O6 H41 -60.000 10.0 3 +WYD nu05 C5 O5 C1 C2 -66.082 10.0 3 +WYD nu15 O5 C1 C2 C3 57.966 10.0 3 +WYD nu25 C1 C2 C3 C4 -51.499 10.0 3 +WYD nu35 C2 C3 C4 C5 50.946 10.0 3 +WYD nu45 C3 C4 C5 O5 -57.551 10.0 3 +WYD nu55 C4 C5 O5 C1 66.130 10.0 3 +WYD nu0R CAX OBR CAK CAQ -65.149 10.0 3 +WYD nu1R OBR CAK CAQ CAH 57.306 10.0 3 +WYD nu2R CAK CAQ CAH CAY -51.014 10.0 3 +WYD nu3R CAQ CAH CAY CAX 51.169 10.0 3 +WYD nu4R CAH CAY CAX OBR -58.759 10.0 3 +WYD nu5R CAY CAX OBR CAK 66.375 10.0 3 +WYD const_0 CBA CAF CBI CBB 0.000 0.0 1 +WYD const_1 CBA CAF CBI CAZ 180.000 0.0 1 +WYD const_2 H12 CAF CBI CBB 180.000 0.0 1 +WYD const_3 H12 CAF CBI CAZ 0.000 0.0 1 +WYD const_4 CAO CBB CBI CAF 0.000 0.0 1 +WYD const_5 CAO CBB CBI CAZ 180.000 0.0 1 +WYD const_6 H33 CBB CBI CAF 180.000 0.0 1 +WYD const_7 H33 CBB CBI CAZ 0.000 0.0 1 +WYD const_8 CAP CAO CBB CBI 0.000 0.0 1 +WYD const_9 CAP CAO CBB H33 180.000 0.0 1 +WYD const_10 CBE CAO CBB CBI 180.000 0.0 1 +WYD const_11 CBE CAO CBB H33 0.000 0.0 1 +WYD const_12 CBB CAO CAP CBA 0.000 0.0 1 +WYD const_13 CBB CAO CAP H21 180.000 0.0 1 +WYD const_14 CBE CAO CAP CBA 180.000 0.0 1 +WYD const_15 CBE CAO CAP H21 0.000 0.0 1 +WYD const_16 CAO CAP CBA CAF 0.000 0.0 1 +WYD const_17 CAO CAP CBA H32 180.000 0.0 1 +WYD const_18 H21 CAP CBA CAF 180.000 0.0 1 +WYD const_19 H21 CAP CBA H32 0.000 0.0 1 +WYD const_20 NAE CAS CBD NAC 0.000 0.0 1 +WYD const_21 NAE CAS CBD H34 180.000 0.0 1 +WYD const_22 CAJ CAS CBD NAC 180.000 0.0 1 +WYD const_23 CAJ CAS CBD H34 0.000 0.0 1 +WYD const_24 CAS CBD NAC NAB 0.000 0.0 1 +WYD const_25 CAS CBD NAC CBE 180.000 0.0 1 +WYD const_26 H34 CBD NAC NAB 180.000 0.0 1 +WYD const_27 H34 CBD NAC CBE 0.000 0.0 1 +WYD const_28 NAE NAB NAC CBD 0.000 0.0 1 +WYD const_29 NAE NAB NAC CBE 180.000 0.0 1 +WYD const_30 NAC NAB NAE CAS 0.000 0.0 1 +WYD sp3_sp3_1 CBG CAN NAA H37 180.000 10.0 3 +WYD sp3_sp3_2 CBG CAN NAA H38 -60.000 10.0 3 +WYD sp3_sp3_3 H19 CAN NAA H37 60.000 10.0 3 +WYD sp3_sp3_4 H19 CAN NAA H38 180.000 10.0 3 +WYD sp3_sp3_5 H20 CAN NAA H37 -60.000 10.0 3 +WYD sp3_sp3_6 H20 CAN NAA H38 60.000 10.0 3 +WYD const_31 CBI CAF CBA CAP 0.000 0.0 1 +WYD const_32 CBI CAF CBA H32 180.000 0.0 1 +WYD const_33 H12 CAF CBA CAP 180.000 0.0 1 +WYD const_34 H12 CAF CBA H32 0.000 0.0 1 +WYD sp2_sp3_1 CBB CAO CBE H35 150.000 20.0 6 +WYD sp2_sp3_2 CBB CAO CBE NAC -90.000 20.0 6 +WYD sp2_sp3_3 CBB CAO CBE H36 30.000 20.0 6 +WYD sp2_sp3_4 CAP CAO CBE H35 -30.000 20.0 6 +WYD sp2_sp3_5 CAP CAO CBE NAC 90.000 20.0 6 +WYD sp2_sp3_6 CAP CAO CBE H36 -150.000 20.0 6 +WYD sp2_sp3_7 NAB NAC CBE H35 150.000 20.0 6 +WYD sp2_sp3_8 NAB NAC CBE CAO -90.000 20.0 6 +WYD sp2_sp3_9 NAB NAC CBE H36 30.000 20.0 6 +WYD sp2_sp3_10 CBD NAC CBE H35 -30.000 20.0 6 +WYD sp2_sp3_11 CBD NAC CBE CAO 90.000 20.0 6 +WYD sp2_sp3_12 CBD NAC CBE H36 -150.000 20.0 6 +WYD sp3_sp3_7 C2 C3 O3 H40 180.000 10.0 3 +WYD sp3_sp3_8 C4 C3 O3 H40 60.000 10.0 3 +WYD sp3_sp3_9 H9 C3 O3 H40 -60.000 10.0 3 +WYD sp3_sp3_10 CAH CAY OBQ H44 180.000 10.0 3 +WYD sp3_sp3_11 CAX CAY OBQ H44 60.000 10.0 3 +WYD sp3_sp3_12 H31 CAY OBQ H44 -60.000 10.0 3 +WYD sp2_sp2_1 C8 C7 N2 C2 180.000 5.0 2 +WYD sp2_sp2_2 C8 C7 N2 H8 0.000 5.0 2 +WYD sp2_sp2_3 O7 C7 N2 C2 0.000 5.0 2 +WYD sp2_sp2_4 O7 C7 N2 H8 180.000 5.0 2 +WYD sp2_sp3_13 C7 N2 C2 C3 0.000 20.0 6 +WYD sp2_sp3_14 C7 N2 C2 C1 120.000 20.0 6 +WYD sp2_sp3_15 C7 N2 C2 H11 -120.000 20.0 6 +WYD sp2_sp3_16 H8 N2 C2 C3 180.000 20.0 6 +WYD sp2_sp3_17 H8 N2 C2 C1 -60.000 20.0 6 +WYD sp2_sp3_18 H8 N2 C2 H11 60.000 20.0 6 +WYD sp2_sp3_19 O7 C7 C8 H5 0.000 20.0 6 +WYD sp2_sp3_20 O7 C7 C8 H6 120.000 20.0 6 +WYD sp2_sp3_21 O7 C7 C8 H7 -120.000 20.0 6 +WYD sp2_sp3_22 N2 C7 C8 H5 180.000 20.0 6 +WYD sp2_sp3_23 N2 C7 C8 H6 -60.000 20.0 6 +WYD sp2_sp3_24 N2 C7 C8 H7 60.000 20.0 6 +WYD const_35 CBD CAS NAE NAB 0.000 0.0 1 +WYD const_36 CAJ CAS NAE NAB 180.000 0.0 1 +WYD sp2_sp3_25 CBD CAS CAJ H16 150.000 20.0 6 +WYD sp2_sp3_26 CBD CAS CAJ OBP -90.000 20.0 6 +WYD sp2_sp3_27 CBD CAS CAJ H17 30.000 20.0 6 +WYD sp2_sp3_28 NAE CAS CAJ H16 -30.000 20.0 6 +WYD sp2_sp3_29 NAE CAS CAJ OBP 90.000 20.0 6 +WYD sp2_sp3_30 NAE CAS CAJ H17 -150.000 20.0 6 +WYD sp3_sp3_13 CAQ CAH OBP CAJ 180.000 10.0 3 +WYD sp3_sp3_14 CAY CAH OBP CAJ 60.000 10.0 3 +WYD sp3_sp3_15 H13 CAH OBP CAJ -60.000 10.0 3 +WYD sp3_sp3_16 CAS CAJ OBP CAH 180.000 10.0 3 +WYD sp3_sp3_17 H16 CAJ OBP CAH 60.000 10.0 3 +WYD sp3_sp3_18 H17 CAJ OBP CAH -60.000 10.0 3 +WYD sp3_sp3_19 CAH CAQ OBK H42 180.000 10.0 3 +WYD sp3_sp3_20 CAK CAQ OBK H42 60.000 10.0 3 +WYD sp3_sp3_21 H22 CAQ OBK H42 -60.000 10.0 3 +WYD sp3_sp3_22 C3 C4 O4 CAK 180.000 10.0 3 +WYD sp3_sp3_23 C5 C4 O4 CAK 60.000 10.0 3 +WYD sp3_sp3_24 H1 C4 O4 CAK -60.000 10.0 3 +WYD sp3_sp3_25 CAQ CAK O4 C4 180.000 10.0 3 +WYD sp3_sp3_26 OBR CAK O4 C4 60.000 10.0 3 +WYD sp3_sp3_27 H18 CAK O4 C4 -60.000 10.0 3 +WYD sp3_sp3_28 CAU CAI CAV O1 180.000 10.0 3 +WYD sp3_sp3_29 CAU CAI CAV H28 -60.000 10.0 3 +WYD sp3_sp3_30 CAU CAI CAV H29 60.000 10.0 3 +WYD sp3_sp3_31 H14 CAI CAV O1 60.000 10.0 3 +WYD sp3_sp3_32 H14 CAI CAV H28 180.000 10.0 3 +WYD sp3_sp3_33 H14 CAI CAV H29 -60.000 10.0 3 +WYD sp3_sp3_34 H15 CAI CAV O1 -60.000 10.0 3 +WYD sp3_sp3_35 H15 CAI CAV H28 60.000 10.0 3 +WYD sp3_sp3_36 H15 CAI CAV H29 180.000 10.0 3 +WYD sp3_sp3_37 CAI CAV O1 C1 180.000 10.0 3 +WYD sp3_sp3_38 H28 CAV O1 C1 60.000 10.0 3 +WYD sp3_sp3_39 H29 CAV O1 C1 -60.000 10.0 3 +WYD sp3_sp3_40 CAV CAI CAU H25 180.000 10.0 3 +WYD sp3_sp3_41 CAV CAI CAU H26 -60.000 10.0 3 +WYD sp3_sp3_42 CAV CAI CAU H27 60.000 10.0 3 +WYD sp3_sp3_43 H14 CAI CAU H25 60.000 10.0 3 +WYD sp3_sp3_44 H14 CAI CAU H26 180.000 10.0 3 +WYD sp3_sp3_45 H14 CAI CAU H27 -60.000 10.0 3 +WYD sp3_sp3_46 H15 CAI CAU H25 -60.000 10.0 3 +WYD sp3_sp3_47 H15 CAI CAU H26 60.000 10.0 3 +WYD sp3_sp3_48 H15 CAI CAU H27 180.000 10.0 3 +WYD sp3_sp3_49 C2 C1 O1 CAV 180.000 10.0 3 +WYD sp3_sp3_50 O5 C1 O1 CAV 60.000 10.0 3 +WYD sp3_sp3_51 H10 C1 O1 CAV -60.000 10.0 3 +WYD sp3_sp3_52 OBL CAR CAX CAY 180.000 10.0 3 +WYD sp3_sp3_53 OBL CAR CAX OBR -60.000 10.0 3 +WYD sp3_sp3_54 OBL CAR CAX H30 60.000 10.0 3 +WYD sp3_sp3_55 H23 CAR CAX CAY 60.000 10.0 3 +WYD sp3_sp3_56 H23 CAR CAX OBR 180.000 10.0 3 +WYD sp3_sp3_57 H23 CAR CAX H30 -60.000 10.0 3 +WYD sp3_sp3_58 H24 CAR CAX CAY -60.000 10.0 3 +WYD sp3_sp3_59 H24 CAR CAX OBR 60.000 10.0 3 +WYD sp3_sp3_60 H24 CAR CAX H30 180.000 10.0 3 +WYD sp3_sp3_61 CAX CAR OBL H43 180.000 10.0 3 +WYD sp3_sp3_62 H23 CAR OBL H43 60.000 10.0 3 +WYD sp3_sp3_63 H24 CAR OBL H43 -60.000 10.0 3 +WYD sp3_sp3_64 C4 C5 C6 O6 180.000 10.0 3 +WYD sp3_sp3_65 C4 C5 C6 H3 -60.000 10.0 3 +WYD sp3_sp3_66 C4 C5 C6 H4 60.000 10.0 3 +WYD sp3_sp3_67 O5 C5 C6 O6 60.000 10.0 3 +WYD sp3_sp3_68 O5 C5 C6 H3 180.000 10.0 3 +WYD sp3_sp3_69 O5 C5 C6 H4 -60.000 10.0 3 +WYD sp3_sp3_70 H2 C5 C6 O6 -60.000 10.0 3 +WYD sp3_sp3_71 H2 C5 C6 H3 60.000 10.0 3 +WYD sp3_sp3_72 H2 C5 C6 H4 180.000 10.0 3 +WYD sp3_sp3_73 C5 C6 O6 H41 180.000 10.0 3 +WYD sp3_sp3_74 H3 C6 O6 H41 60.000 10.0 3 +WYD sp3_sp3_75 H4 C6 O6 H41 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -565,67 +656,101 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -WYD chir_1 C4 O4 C5 C3 positive -WYD chir_2 C5 O5 C4 C6 negative -WYD chir_3 C3 O3 C4 C2 negative -WYD chir_4 C1 O5 O1 C2 negative -WYD chir_5 C2 N2 C1 C3 negative -WYD chir_6 CAH OBP CAQ CAY positive -WYD chir_7 CAK O4 OBR CAQ positive -WYD chir_8 CAQ OBK CAK CAH negative -WYD chir_9 CAX OBR CAY CAR negative -WYD chir_10 CAY OBQ CAH CAX positive +WYD chir_1 C4 O4 C5 C3 positive +WYD chir_2 C5 O5 C4 C6 negative +WYD chir_3 C3 O3 C4 C2 negative +WYD chir_4 C1 O5 O1 C2 negative +WYD chir_5 C2 N2 C1 C3 negative +WYD chir_6 CAH OBP CAQ CAY positive +WYD chir_7 CAK O4 OBR CAQ positive +WYD chir_8 CAQ OBK CAK CAH negative +WYD chir_9 CAX OBR CAY CAR negative +WYD chir_10 CAY OBQ CAH CAX positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -WYD plan-1 CAF 0.020 -WYD plan-1 CAO 0.020 -WYD plan-1 CAP 0.020 -WYD plan-1 CAZ 0.020 -WYD plan-1 CBA 0.020 -WYD plan-1 CBB 0.020 -WYD plan-1 CBE 0.020 -WYD plan-1 CBI 0.020 -WYD plan-1 H12 0.020 -WYD plan-1 H21 0.020 -WYD plan-1 H32 0.020 -WYD plan-1 H33 0.020 -WYD plan-2 CAJ 0.020 -WYD plan-2 CAS 0.020 -WYD plan-2 CBD 0.020 -WYD plan-2 CBE 0.020 -WYD plan-2 H34 0.020 -WYD plan-2 NAB 0.020 -WYD plan-2 NAC 0.020 -WYD plan-2 NAE 0.020 -WYD plan-3 C7 0.020 -WYD plan-3 C8 0.020 -WYD plan-3 N2 0.020 -WYD plan-3 O7 0.020 -WYD plan-4 C2 0.020 -WYD plan-4 C7 0.020 -WYD plan-4 H8 0.020 -WYD plan-4 N2 0.020 +WYD plan-1 CAF 0.020 +WYD plan-1 CAO 0.020 +WYD plan-1 CAP 0.020 +WYD plan-1 CAZ 0.020 +WYD plan-1 CBA 0.020 +WYD plan-1 CBB 0.020 +WYD plan-1 CBE 0.020 +WYD plan-1 CBI 0.020 +WYD plan-1 H12 0.020 +WYD plan-1 H21 0.020 +WYD plan-1 H32 0.020 +WYD plan-1 H33 0.020 +WYD plan-2 CAJ 0.020 +WYD plan-2 CAS 0.020 +WYD plan-2 CBD 0.020 +WYD plan-2 CBE 0.020 +WYD plan-2 H34 0.020 +WYD plan-2 NAB 0.020 +WYD plan-2 NAC 0.020 +WYD plan-2 NAE 0.020 +WYD plan-3 C7 0.020 +WYD plan-3 C8 0.020 +WYD plan-3 N2 0.020 +WYD plan-3 O7 0.020 +WYD plan-4 C2 0.020 +WYD plan-4 C7 0.020 +WYD plan-4 H8 0.020 +WYD plan-4 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +WYD ring-1 C4 NO +WYD ring-1 C5 NO +WYD ring-1 C3 NO +WYD ring-1 C1 NO +WYD ring-1 C2 NO +WYD ring-1 O5 NO +WYD ring-2 CAH NO +WYD ring-2 CAK NO +WYD ring-2 CAQ NO +WYD ring-2 CAX NO +WYD ring-2 CAY NO +WYD ring-2 OBR NO +WYD ring-3 CAF YES +WYD ring-3 CAO YES +WYD ring-3 CAP YES +WYD ring-3 CBA YES +WYD ring-3 CBB YES +WYD ring-3 CBI YES +WYD ring-4 CAS YES +WYD ring-4 CBD YES +WYD ring-4 NAB YES +WYD ring-4 NAC YES +WYD ring-4 NAE YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -WYD InChI InChI 1.03 InChI=1S/C30H43N5O11/c1-3-10-42-29-23(32-17(2)38)25(40)27(22(15-37)45-29)46-30-26(41)28(24(39)21(14-36)44-30)43-16-20-13-35(34-33-20)12-19-7-4-6-18(11-19)8-5-9-31/h4,6-7,11,13,21-30,36-37,39-41H,3,9-10,12,14-16,31H2,1-2H3,(H,32,38)/t21-,22-,23-,24+,25-,26-,27-,28+,29-,30+/m1/s1 -WYD InChIKey InChI 1.03 UZRLHTZEARMTAQ-JSXKIBNASA-N -WYD SMILES_CANONICAL CACTVS 3.385 CCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cn(Cc4cccc(c4)C#CCN)nn3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O -WYD SMILES CACTVS 3.385 CCCO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](OCc3cn(Cc4cccc(c4)C#CCN)nn3)[CH]2O)[CH](O)[CH]1NC(C)=O -WYD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OCc3cn(nn3)Cc4cccc(c4)C#CCN)O)O)NC(=O)C -WYD SMILES "OpenEye OEToolkits" 2.0.6 CCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OCc3cn(nn3)Cc4cccc(c4)C#CCN)O)O)NC(=O)C +WYD InChI InChI 1.03 +;InChI=1S/C30H43N5O11/c1-3-10-42-29-23(32-17(2)38)25(40)27(22(15-37)45-29)46-30-26(41)28(24(39)21(14-36)44-30)43-16-20-13-35(34-33-20)12-19-7-4-6-18(11-19)8-5-9-31/h4,6-7,11,13,21-30,36-37,39-41H,3,9-10,12,14-16,31H2,1-2H3,(H,32,38)/t21-,22-,23-,24+,25-,26-,27-,28+,29-,30+/m1/s1 +; +WYD InChIKey InChI 1.03 UZRLHTZEARMTAQ-JSXKIBNASA-N +WYD SMILES_CANONICAL CACTVS 3.385 "CCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cn(Cc4cccc(c4)C#CCN)nn3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O" +WYD SMILES CACTVS 3.385 "CCCO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](OCc3cn(Cc4cccc(c4)C#CCN)nn3)[CH]2O)[CH](O)[CH]1NC(C)=O" +WYD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OCc3cn(nn3)Cc4cccc(c4)C#CCN)O)O)NC(=O)C" +WYD SMILES "OpenEye OEToolkits" 2.0.6 "CCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OCc3cn(nn3)Cc4cccc(c4)C#CCN)O)O)NC(=O)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -WYD acedrg 243 "dictionary generator" -WYD acedrg_database 11 "data source" -WYD rdkit 2017.03.2 "Chemoinformatics tool" -WYD refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WYD acedrg 326 "dictionary generator" +WYD acedrg_database 12 "data source" +WYD rdkit 2023.03.3 "Chemoinformatics tool" +WYD servalcat 0.4.120 'optimization tool' diff --git a/x/X01.cif b/x/X01.cif index e15107112..22a3b4b99 100644 --- a/x/X01.cif +++ b/x/X01.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,76 +7,106 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -X01 X01 3-(4-amino-1,3,5-triazin-2-yl)-4-hydroxybenzonitrile NON-POLYMER 23 16 . -# +X01 X01 "3-(4-amino-1,3,5-triazin-2-yl)-4-hydroxybenzonitrile" NON-POLYMER 23 16 . + data_comp_X01 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -X01 N01 N NRD6 0 92.095 81.240 -46.711 -X01 N02 N NRD6 0 90.334 81.280 -48.296 -X01 N03 N NRD6 0 89.913 81.702 -45.960 -X01 N04 N NH2 0 88.206 81.736 -47.532 -X01 N05 N NSP 0 95.597 77.087 -49.831 -X01 C06 C CR6 0 94.228 79.284 -49.974 -X01 C07 C CR16 0 94.420 80.147 -51.047 -X01 C09 C CR16 0 93.709 81.330 -51.127 -X01 C10 C CR6 0 92.797 81.662 -50.134 -X01 C11 C CR6 0 92.585 80.808 -49.040 -X01 C12 C CR16 0 93.311 79.617 -48.974 -X01 C13 C CR6 0 91.622 81.125 -47.961 -X01 C14 C CR6 0 89.501 81.571 -47.259 -X01 C15 C CR16 0 91.209 81.526 -45.757 -X01 C16 C CSP 0 94.971 78.050 -49.893 -X01 O17 O OH1 0 92.106 82.846 -50.243 -X01 HN04 H H 0 87.602 81.331 -47.043 -X01 HN0A H H 0 87.964 82.250 -48.201 -X01 H07 H H 0 95.036 79.931 -51.726 -X01 H09 H H 0 93.841 81.914 -51.854 -X01 H12 H H 0 93.180 79.033 -48.247 -X01 H15 H H 0 91.533 81.609 -44.872 -X01 HO17 H H 0 92.207 83.460 -49.648 +X01 N01 N01 N N20 0 -1.416 -0.741 -1.448 +X01 N02 N02 N N20 0 -1.626 -0.260 0.847 +X01 N03 N03 N N20 0 -3.503 -1.098 -0.421 +X01 N04 N04 N NH2 0 -3.682 -0.618 1.837 +X01 N05 N05 N NSP 0 4.045 0.338 -3.525 +X01 C06 C06 C CR6 0 2.653 0.451 -1.349 +X01 C07 C07 C CR16 0 3.230 0.893 -0.174 +X01 C09 C09 C CR16 0 2.480 0.949 0.974 +X01 C10 C10 C CR6 0 1.145 0.564 0.970 +X01 C11 C11 C CR6 0 0.528 0.109 -0.211 +X01 C12 C12 C CR16 0 1.318 0.064 -1.365 +X01 C13 C13 C CR6 0 -0.909 -0.320 -0.279 +X01 C14 C14 C CR6 0 -2.922 -0.659 0.735 +X01 C15 C15 C CR16 0 -2.692 -1.110 -1.461 +X01 C16 C16 C CSP 0 3.430 0.388 -2.563 +X01 O17 O17 O OH1 0 0.531 0.676 2.192 +X01 HN04 HN04 H H 0 -4.523 -0.867 1.803 +X01 HN0A HN0A H H 0 -3.344 -0.341 2.599 +X01 H07 H07 H H 0 4.134 1.157 -0.156 +X01 H09 H09 H H 0 2.871 1.250 1.777 +X01 H12 H12 H H 0 0.939 -0.237 -2.181 +X01 H15 H15 H H 0 -3.039 -1.401 -2.273 +X01 HO17 HO17 H H 0 -0.291 0.440 2.194 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +X01 N01 N[6a](C[6a]C[6a]N[6a])(C[6a]N[6a]H){3|C<3>} +X01 N02 N[6a](C[6a]C[6a]N[6a])(C[6a]N[6a]N){3|C<3>} +X01 N03 N[6a](C[6a]N[6a]H)(C[6a]N[6a]N){1|C<3>} +X01 N04 N(C[6a]N[6a]2)(H)2 +X01 N05 N(CC[6a]) +X01 C06 C[6a](C[6a]C[6a]H)2(CN){1|H<1>,2|C<3>} +X01 C07 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +X01 C09 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,2|C<3>} +X01 C10 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(OH){1|C<3>,2|H<1>,2|N<2>} +X01 C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(C[6a]N[6a]2){1|C<2>,1|H<1>,3|C<3>} +X01 C12 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|O<2>,2|N<2>} +X01 C13 C[6a](C[6a]C[6a]2)(N[6a]C[6a])2{1|N<2>,1|N<3>,1|O<2>,2|C<3>,2|H<1>} +X01 C14 C[6a](N[6a]C[6a])2(NHH){1|C<3>,1|H<1>,1|N<2>} +X01 C15 C[6a](N[6a]C[6a])2(H){1|C<3>,1|N<2>,1|N<3>} +X01 C16 C(C[6a]C[6a]2)(N) +X01 O17 O(C[6a]C[6a]2)(H) +X01 HN04 H(NC[6a]H) +X01 HN0A H(NC[6a]H) +X01 H07 H(C[6a]C[6a]2) +X01 H09 H(C[6a]C[6a]2) +X01 H12 H(C[6a]C[6a]2) +X01 H15 H(C[6a]N[6a]2) +X01 HO17 H(OC[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -X01 N01 C13 DOUBLE y 1.337 0.0100 1.337 0.0100 -X01 N01 C15 SINGLE y 1.331 0.0102 1.331 0.0102 -X01 N02 C13 SINGLE y 1.335 0.0100 1.335 0.0100 -X01 N02 C14 DOUBLE y 1.357 0.0100 1.357 0.0100 -X01 N03 C14 SINGLE y 1.365 0.0103 1.365 0.0103 -X01 N03 C15 DOUBLE y 1.321 0.0100 1.321 0.0100 -X01 N04 C14 SINGLE n 1.334 0.0100 1.334 0.0100 -X01 N05 C16 TRIPLE n 1.149 0.0200 1.149 0.0200 -X01 C06 C07 DOUBLE y 1.387 0.0100 1.387 0.0100 -X01 C06 C16 SINGLE n 1.443 0.0100 1.443 0.0100 -X01 C06 C12 SINGLE y 1.393 0.0100 1.393 0.0100 -X01 C07 C09 SINGLE y 1.379 0.0100 1.379 0.0100 -X01 C09 C10 DOUBLE y 1.386 0.0100 1.386 0.0100 -X01 C10 O17 SINGLE n 1.374 0.0155 1.374 0.0155 -X01 C10 C11 SINGLE y 1.399 0.0100 1.399 0.0100 -X01 C11 C12 DOUBLE y 1.391 0.0108 1.391 0.0108 -X01 C11 C13 SINGLE n 1.480 0.0102 1.480 0.0102 -X01 N04 HN04 SINGLE n 1.016 0.0100 0.877 0.0200 -X01 N04 HN0A SINGLE n 1.016 0.0100 0.877 0.0200 -X01 C07 H07 SINGLE n 1.082 0.0130 0.942 0.0184 -X01 C09 H09 SINGLE n 1.082 0.0130 0.942 0.0170 -X01 C12 H12 SINGLE n 1.082 0.0130 0.942 0.0131 -X01 C15 H15 SINGLE n 1.082 0.0130 0.946 0.0165 -X01 O17 HO17 SINGLE n 0.966 0.0059 0.861 0.0200 +X01 N01 C13 DOUBLE y 1.341 0.0100 1.341 0.0100 +X01 N01 C15 SINGLE y 1.329 0.0100 1.329 0.0100 +X01 N02 C13 SINGLE y 1.332 0.0155 1.332 0.0155 +X01 N02 C14 DOUBLE y 1.354 0.0200 1.354 0.0200 +X01 N03 C14 SINGLE y 1.365 0.0127 1.365 0.0127 +X01 N03 C15 DOUBLE y 1.320 0.0100 1.320 0.0100 +X01 N04 C14 SINGLE n 1.335 0.0158 1.335 0.0158 +X01 N05 C16 TRIPLE n 1.143 0.0104 1.143 0.0104 +X01 C06 C07 DOUBLE y 1.383 0.0100 1.383 0.0100 +X01 C06 C16 SINGLE n 1.443 0.0100 1.443 0.0100 +X01 C06 C12 SINGLE y 1.391 0.0100 1.391 0.0100 +X01 C07 C09 SINGLE y 1.374 0.0100 1.374 0.0100 +X01 C09 C10 DOUBLE y 1.388 0.0144 1.388 0.0144 +X01 C10 O17 SINGLE n 1.366 0.0139 1.366 0.0139 +X01 C10 C11 SINGLE y 1.401 0.0103 1.401 0.0103 +X01 C11 C12 DOUBLE y 1.394 0.0100 1.394 0.0100 +X01 C11 C13 SINGLE n 1.491 0.0100 1.491 0.0100 +X01 N04 HN04 SINGLE n 1.013 0.0120 0.877 0.0200 +X01 N04 HN0A SINGLE n 1.013 0.0120 0.877 0.0200 +X01 C07 H07 SINGLE n 1.085 0.0150 0.942 0.0182 +X01 C09 H09 SINGLE n 1.085 0.0150 0.942 0.0176 +X01 C12 H12 SINGLE n 1.085 0.0150 0.950 0.0200 +X01 C15 H15 SINGLE n 1.085 0.0150 0.930 0.0100 +X01 O17 HO17 SINGLE n 0.966 0.0059 0.858 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -85,41 +114,42 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -X01 C13 N01 C15 117.198 1.63 -X01 C13 N02 C14 113.977 1.50 -X01 C14 N03 C15 115.817 1.50 -X01 C14 N04 HN04 119.826 1.50 -X01 C14 N04 HN0A 119.826 1.50 -X01 HN04 N04 HN0A 120.348 1.96 -X01 C07 C06 C16 120.315 1.50 -X01 C07 C06 C12 119.520 1.50 -X01 C16 C06 C12 120.165 1.50 -X01 C06 C07 C09 120.375 1.50 -X01 C06 C07 H07 120.204 1.50 -X01 C09 C07 H07 119.421 1.50 -X01 C07 C09 C10 120.207 1.50 -X01 C07 C09 H09 120.162 1.50 -X01 C10 C09 H09 119.631 1.50 -X01 C09 C10 O17 119.456 3.00 -X01 C09 C10 C11 121.089 1.50 -X01 O17 C10 C11 119.456 3.00 -X01 C10 C11 C12 118.492 1.50 -X01 C10 C11 C13 122.191 1.50 -X01 C12 C11 C13 119.317 1.50 -X01 C06 C12 C11 120.318 1.50 -X01 C06 C12 H12 119.997 1.50 -X01 C11 C12 H12 119.686 1.50 -X01 N01 C13 N02 123.916 1.50 -X01 N01 C13 C11 118.042 1.50 -X01 N02 C13 C11 118.042 1.50 -X01 N02 C14 N03 123.886 1.50 -X01 N02 C14 N04 117.686 1.50 -X01 N03 C14 N04 118.427 1.64 -X01 N01 C15 N03 125.206 1.50 -X01 N01 C15 H15 117.161 1.50 -X01 N03 C15 H15 117.633 1.50 -X01 N05 C16 C06 177.968 1.50 -X01 C10 O17 HO17 120.000 3.00 +X01 C13 N01 C15 117.539 3.00 +X01 C13 N02 C14 114.416 1.50 +X01 C14 N03 C15 113.915 1.50 +X01 C14 N04 HN04 119.879 3.00 +X01 C14 N04 HN0A 119.879 3.00 +X01 HN04 N04 HN0A 120.242 3.00 +X01 C07 C06 C16 120.314 1.50 +X01 C07 C06 C12 120.014 1.50 +X01 C16 C06 C12 119.672 1.50 +X01 C06 C07 C09 119.887 1.50 +X01 C06 C07 H07 120.431 1.50 +X01 C09 C07 H07 119.682 1.50 +X01 C07 C09 C10 120.275 1.50 +X01 C07 C09 H09 120.148 1.50 +X01 C10 C09 H09 119.577 1.60 +X01 C09 C10 O17 119.677 3.00 +X01 C09 C10 C11 120.541 1.50 +X01 O17 C10 C11 119.782 3.00 +X01 C10 C11 C12 118.144 1.50 +X01 C10 C11 C13 122.637 2.68 +X01 C12 C11 C13 119.219 1.50 +X01 C06 C12 C11 121.139 1.50 +X01 C06 C12 H12 119.557 1.50 +X01 C11 C12 H12 119.304 1.50 +X01 N01 C13 N02 124.142 1.50 +X01 N01 C13 C11 118.012 1.50 +X01 N02 C13 C11 117.846 2.40 +X01 N02 C14 N03 124.321 2.05 +X01 N02 C14 N04 117.747 1.82 +X01 N03 C14 N04 117.932 2.47 +X01 N01 C15 N03 125.667 1.50 +X01 N01 C15 H15 116.943 1.50 +X01 N03 C15 H15 117.390 1.50 +X01 N05 C16 C06 180.000 3.00 +X01 C10 O17 HO17 109.555 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -130,71 +160,91 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -X01 const_21 N02 C13 N01 C15 0.000 10.0 2 -X01 const_31 N03 C15 N01 C13 0.000 10.0 2 -X01 const_23 N01 C13 N02 C14 0.000 10.0 2 -X01 const_26 N04 C14 N02 C13 180.000 10.0 2 -X01 const_28 N04 C14 N03 C15 180.000 10.0 2 -X01 const_29 N01 C15 N03 C14 0.000 10.0 2 -X01 sp2_sp2_1 N02 C14 N04 HN04 180.000 5.0 2 -X01 const_35 C16 C06 C12 C11 180.000 10.0 2 -X01 other_tor_1 N05 C16 C06 C07 90.000 10.0 1 -X01 const_sp2_sp2_3 C16 C06 C07 C09 180.000 5.0 2 -X01 const_sp2_sp2_5 C06 C07 C09 C10 0.000 5.0 2 -X01 const_10 C07 C09 C10 O17 180.000 10.0 2 -X01 sp2_sp2_5 C09 C10 O17 HO17 180.000 5.0 2 -X01 const_15 O17 C10 C11 C12 180.000 10.0 2 -X01 const_17 C10 C11 C12 C06 0.000 10.0 2 -X01 sp2_sp2_7 C10 C11 C13 N01 180.000 5.0 2 +X01 const_0 N02 C13 N01 C15 0.000 0.0 1 +X01 const_1 N03 C15 N01 C13 0.000 0.0 1 +X01 const_2 N01 C13 N02 C14 0.000 0.0 1 +X01 const_3 N04 C14 N02 C13 180.000 0.0 1 +X01 const_4 N04 C14 N03 C15 180.000 0.0 1 +X01 const_5 N01 C15 N03 C14 0.000 0.0 1 +X01 sp2_sp2_1 N02 C14 N04 HN04 180.000 5.0 2 +X01 const_6 C16 C06 C12 C11 180.000 0.0 1 +X01 const_7 C16 C06 C07 C09 180.000 0.0 1 +X01 const_8 C06 C07 C09 C10 0.000 0.0 1 +X01 const_9 C07 C09 C10 O17 180.000 0.0 1 +X01 sp2_sp2_2 C09 C10 O17 HO17 180.000 5.0 2 +X01 const_10 O17 C10 C11 C12 180.000 0.0 1 +X01 const_11 C10 C11 C12 C06 0.000 0.0 1 +X01 sp2_sp2_3 C10 C11 C13 N01 180.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -X01 plan-1 C11 0.020 -X01 plan-1 C13 0.020 -X01 plan-1 C14 0.020 -X01 plan-1 C15 0.020 -X01 plan-1 H15 0.020 -X01 plan-1 N01 0.020 -X01 plan-1 N02 0.020 -X01 plan-1 N03 0.020 -X01 plan-1 N04 0.020 -X01 plan-2 C06 0.020 -X01 plan-2 C07 0.020 -X01 plan-2 C09 0.020 -X01 plan-2 C10 0.020 -X01 plan-2 C11 0.020 -X01 plan-2 C12 0.020 -X01 plan-2 C13 0.020 -X01 plan-2 C16 0.020 -X01 plan-2 H07 0.020 -X01 plan-2 H09 0.020 -X01 plan-2 H12 0.020 -X01 plan-2 O17 0.020 -X01 plan-3 C14 0.020 -X01 plan-3 HN04 0.020 -X01 plan-3 HN0A 0.020 -X01 plan-3 N04 0.020 +X01 plan-1 C11 0.020 +X01 plan-1 C13 0.020 +X01 plan-1 C14 0.020 +X01 plan-1 C15 0.020 +X01 plan-1 H15 0.020 +X01 plan-1 N01 0.020 +X01 plan-1 N02 0.020 +X01 plan-1 N03 0.020 +X01 plan-1 N04 0.020 +X01 plan-2 C06 0.020 +X01 plan-2 C07 0.020 +X01 plan-2 C09 0.020 +X01 plan-2 C10 0.020 +X01 plan-2 C11 0.020 +X01 plan-2 C12 0.020 +X01 plan-2 C13 0.020 +X01 plan-2 C16 0.020 +X01 plan-2 H07 0.020 +X01 plan-2 H09 0.020 +X01 plan-2 H12 0.020 +X01 plan-2 O17 0.020 +X01 plan-3 C14 0.020 +X01 plan-3 HN04 0.020 +X01 plan-3 HN0A 0.020 +X01 plan-3 N04 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +X01 ring-1 N01 YES +X01 ring-1 N02 YES +X01 ring-1 N03 YES +X01 ring-1 C13 YES +X01 ring-1 C14 YES +X01 ring-1 C15 YES +X01 ring-2 C06 YES +X01 ring-2 C07 YES +X01 ring-2 C09 YES +X01 ring-2 C10 YES +X01 ring-2 C11 YES +X01 ring-2 C12 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -X01 SMILES ACDLabs 12.01 N#Cc1cc(c(O)cc1)c2ncnc(n2)N -X01 SMILES_CANONICAL CACTVS 3.370 Nc1ncnc(n1)c2cc(ccc2O)C#N -X01 SMILES CACTVS 3.370 Nc1ncnc(n1)c2cc(ccc2O)C#N -X01 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 c1cc(c(cc1C#N)c2ncnc(n2)N)O -X01 SMILES "OpenEye OEToolkits" 1.7.0 c1cc(c(cc1C#N)c2ncnc(n2)N)O -X01 InChI InChI 1.03 InChI=1S/C10H7N5O/c11-4-6-1-2-8(16)7(3-6)9-13-5-14-10(12)15-9/h1-3,5,16H,(H2,12,13,14,15) -X01 InChIKey InChI 1.03 ATWKNNOBDMPYCY-UHFFFAOYSA-N +X01 SMILES ACDLabs 12.01 "N#Cc1cc(c(O)cc1)c2ncnc(n2)N" +X01 SMILES_CANONICAL CACTVS 3.370 "Nc1ncnc(n1)c2cc(ccc2O)C#N" +X01 SMILES CACTVS 3.370 "Nc1ncnc(n1)c2cc(ccc2O)C#N" +X01 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(c(cc1C#N)c2ncnc(n2)N)O" +X01 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(c(cc1C#N)c2ncnc(n2)N)O" +X01 InChI InChI 1.03 "InChI=1S/C10H7N5O/c11-4-6-1-2-8(16)7(3-6)9-13-5-14-10(12)15-9/h1-3,5,16H,(H2,12,13,14,15)" +X01 InChIKey InChI 1.03 ATWKNNOBDMPYCY-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -X01 acedrg 243 "dictionary generator" -X01 acedrg_database 11 "data source" -X01 rdkit 2017.03.2 "Chemoinformatics tool" -X01 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +X01 acedrg 326 "dictionary generator" +X01 acedrg_database 12 "data source" +X01 rdkit 2023.03.3 "Chemoinformatics tool" +X01 servalcat 0.4.120 'optimization tool' diff --git a/x/X0D.cif b/x/X0D.cif index ec459cc7b..7f171d228 100644 --- a/x/X0D.cif +++ b/x/X0D.cif @@ -13,148 +13,216 @@ data_comp_X0D loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -X0D O2 O OC -1 3.414 -26.027 -58.747 -X0D C21 C C 0 4.155 -25.035 -58.893 -X0D O1 O O 0 4.064 -24.190 -59.806 -X0D C20 C CH1 0 5.278 -24.836 -57.859 -X0D C22 C CH2 0 5.086 -23.529 -57.097 -X0D S23 S S2 0 5.908 -23.531 -55.480 -X0D C24 C CH2 0 4.834 -22.479 -54.473 -X0D C25 C CH1 0 4.633 -21.063 -54.985 -X0D C27 C CH3 0 5.970 -20.358 -55.189 -X0D C26 C CH3 0 3.740 -20.289 -54.026 -X0D N19 N NH1 0 6.582 -24.889 -58.509 -X0D C19 C C 0 7.443 -25.931 -58.456 -X0D O19 O O 0 7.124 -26.976 -57.876 -X0D N15 N N 0 8.752 -25.821 -59.052 -X0D C16 C CH2 0 9.450 -27.099 -59.338 -X0D C17 C CH2 0 8.807 -27.854 -60.482 -X0D C18 C CH3 0 9.710 -28.950 -61.007 -X0D C15 C C 0 9.491 -24.621 -59.252 -X0D O15 O O 0 10.365 -24.555 -60.114 -X0D C11 C CR6 0 9.333 -23.450 -58.337 -X0D C10 C CR16 0 9.399 -23.617 -56.958 -X0D C12 C CR16 0 9.140 -22.175 -58.865 -X0D C13 C CR16 0 9.000 -21.083 -58.025 -X0D C14 C CR16 0 9.058 -21.247 -56.656 -X0D C9 C CR6 0 9.262 -22.519 -56.104 -X0D C8 C CSP 0 9.314 -22.699 -54.683 -X0D C7 C CSP 0 9.261 -22.786 -53.488 -X0D C1 C CR6 0 9.107 -22.980 -52.072 -X0D C6 C CR16 0 9.675 -24.104 -51.468 -X0D C5 C CR16 0 9.533 -24.302 -50.112 -X0D C4 C CR6 0 8.827 -23.377 -49.386 -X0D F4 F F 0 8.687 -23.573 -48.050 -X0D C3 C CR16 0 8.249 -22.257 -49.938 -X0D C2 C CR6 0 8.398 -22.065 -51.304 -X0D F2 F F 0 7.839 -20.969 -51.877 -X0D H20 H H 0 5.217 -25.570 -57.201 -X0D H221 H H 0 4.137 -23.373 -56.965 -X0D H222 H H 0 5.439 -22.799 -57.630 -X0D H241 H H 0 5.213 -22.424 -53.560 -X0D H242 H H 0 3.945 -22.910 -54.405 -X0D H25 H H 0 4.174 -21.119 -55.859 -X0D H271 H H 0 5.846 -19.395 -55.116 -X0D H272 H H 0 6.317 -20.571 -56.073 -X0D H273 H H 0 6.604 -20.654 -54.512 -X0D H261 H H 0 4.224 -20.117 -53.199 -X0D H262 H H 0 2.942 -20.811 -53.832 -X0D H263 H H 0 3.484 -19.443 -54.433 -X0D H19 H H 0 6.790 -24.211 -59.010 -X0D H161 H H 0 9.438 -27.662 -58.534 -X0D H162 H H 0 10.391 -26.927 -59.558 -X0D H171 H H 0 8.602 -27.227 -61.206 -X0D H172 H H 0 7.964 -28.248 -60.174 -X0D H181 H H 0 9.278 -29.397 -61.756 -X0D H182 H H 0 9.882 -29.597 -60.301 -X0D H183 H H 0 10.553 -28.564 -61.303 -X0D H10 H H 0 9.532 -24.482 -56.593 -X0D H12 H H 0 9.100 -22.055 -59.798 -X0D H13 H H 0 8.866 -20.222 -58.392 -X0D H14 H H 0 8.962 -20.500 -56.091 -X0D H6 H H 0 10.155 -24.726 -51.985 -X0D H5 H H 0 9.912 -25.056 -49.692 -X0D H3 H H 0 7.770 -21.640 -49.409 +X0D O2 O2 O OC -1 -3.882 -0.638 -2.685 +X0D C21 C21 C C 0 -4.330 -1.410 -1.805 +X0D O1 O1 O O 0 -5.244 -2.250 -1.978 +X0D C20 C20 C CH1 0 -3.719 -1.330 -0.393 +X0D C22 C22 C CH2 0 -4.326 -0.154 0.387 +X0D S23 S23 S S2 0 -6.008 -0.459 0.991 +X0D C24 C24 C CH2 0 -5.772 -1.415 2.520 +X0D C25 C25 C CH1 0 -6.058 -0.714 3.856 +X0D C27 C27 C CH3 0 -7.533 -0.307 3.995 +X0D C26 C26 C CH3 0 -5.123 0.480 4.102 +X0D N19 N19 N NH1 0 -2.265 -1.253 -0.429 +X0D C19 C19 C C 0 -1.414 -1.711 0.526 +X0D O19 O19 O O 0 -1.827 -2.269 1.535 +X0D N15 N15 N NH0 0 0.005 -1.470 0.349 +X0D C16 C16 C CH2 0 0.957 -2.220 1.203 +X0D C17 C17 C CH2 0 1.088 -3.708 0.857 +X0D C18 C18 C CH3 0 2.008 -4.492 1.779 +X0D C15 C15 C C 0 0.519 -0.382 -0.404 +X0D O15 O15 O O 0 -0.184 0.622 -0.471 +X0D C11 C11 C CR6 0 1.710 -0.436 -1.327 +X0D C10 C10 C CR16 0 2.438 0.722 -1.588 +X0D C12 C12 C CR16 0 2.021 -1.592 -2.034 +X0D C13 C13 C CR16 0 3.094 -1.622 -2.905 +X0D C14 C14 C CR16 0 3.846 -0.485 -3.124 +X0D C9 C9 C CR6 0 3.527 0.700 -2.460 +X0D C8 C8 C CSP 0 4.304 1.891 -2.676 +X0D C7 C7 C CSP 0 4.969 2.870 -2.851 +X0D C1 C1 C CR6 0 5.782 4.029 -3.055 +X0D C6 C6 C CR16 0 6.898 3.992 -3.896 +X0D C5 C5 C CR16 0 7.669 5.122 -4.078 +X0D C4 C4 C CR6 0 7.317 6.269 -3.418 +X0D F4 F4 F F 0 8.077 7.379 -3.598 +X0D C3 C3 C CR16 0 6.233 6.359 -2.581 +X0D C2 C2 C CR6 0 5.479 5.222 -2.414 +X0D F2 F2 F F 0 4.404 5.277 -1.596 +X0D H20 H20 H H 0 -3.969 -2.166 0.086 +X0D H221 H221 H H 0 -4.346 0.637 -0.187 +X0D H222 H222 H H 0 -3.758 0.049 1.155 +X0D H241 H241 H H 0 -4.836 -1.740 2.543 +X0D H242 H242 H H 0 -6.348 -2.218 2.470 +X0D H25 H25 H H 0 -5.874 -1.375 4.577 +X0D H271 H271 H H 0 -7.685 0.075 4.877 +X0D H272 H272 H H 0 -8.099 -1.090 3.885 +X0D H273 H273 H H 0 -7.760 0.352 3.316 +X0D H261 H261 H H 0 -5.276 1.165 3.428 +X0D H262 H262 H H 0 -4.198 0.184 4.054 +X0D H263 H263 H H 0 -5.293 0.853 4.984 +X0D H19 H19 H H 0 -1.930 -0.890 -1.150 +X0D H161 H161 H H 0 0.679 -2.141 2.125 +X0D H162 H162 H H 0 1.832 -1.815 1.140 +X0D H171 H171 H H 0 1.422 -3.790 -0.058 +X0D H172 H172 H H 0 0.199 -4.116 0.884 +X0D H181 H181 H H 0 2.041 -5.424 1.489 +X0D H182 H182 H H 0 1.670 -4.450 2.694 +X0D H183 H183 H H 0 2.907 -4.112 1.747 +X0D H10 H10 H H 0 2.230 1.521 -1.123 +X0D H12 H12 H H 0 1.520 -2.375 -1.892 +X0D H13 H13 H H 0 3.312 -2.425 -3.358 +X0D H14 H14 H H 0 4.574 -0.509 -3.723 +X0D H6 H6 H H 0 7.124 3.195 -4.341 +X0D H5 H5 H H 0 8.421 5.106 -4.642 +X0D H3 H3 H H 0 6.019 7.150 -2.147 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +X0D O2 O(CCO) +X0D C21 C(CCHN)(O)2 +X0D O1 O(CCO) +X0D C20 C(CHHS)(COO)(NCH)(H) +X0D C22 C(CCHN)(SC)(H)2 +X0D S23 S(CCHH)2 +X0D C24 C(CCCH)(SC)(H)2 +X0D C25 C(CHHS)(CH3)2(H) +X0D C27 C(CCCH)(H)3 +X0D C26 C(CCCH)(H)3 +X0D N19 N(CCCH)(CNO)(H) +X0D C19 C(NCC)(NCH)(O) +X0D O19 O(CNN) +X0D N15 N(CC[6a]O)(CCHH)(CNO) +X0D C16 C(CCHH)(NCC)(H)2 +X0D C17 C(CHHN)(CH3)(H)2 +X0D C18 C(CCHH)(H)3 +X0D C15 C(C[6a]C[6a]2)(NCC)(O) +X0D O15 O(CC[6a]N) +X0D C11 C[6a](C[6a]C[6a]H)2(CNO){1|C<2>,1|C<3>,1|H<1>} +X0D C10 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +X0D C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +X0D C13 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|C<3>} +X0D C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +X0D C9 C[6a](C[6a]C[6a]H)2(CC){1|H<1>,2|C<3>} +X0D C8 C(C[6a]C[6a]2)(CC[6a]) +X0D C7 C(C[6a]C[6a]2)(CC[6a]) +X0D C1 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CC){1|C<3>,2|H<1>} +X0D C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|F<1>} +X0D C5 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +X0D C4 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|F<1>,1|H<1>} +X0D F4 F(C[6a]C[6a]2) +X0D C3 C[6a](C[6a]C[6a]F)2(H){1|C<2>,1|C<3>,1|H<1>} +X0D C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|C<3>,1|F<1>,1|H<1>} +X0D F2 F(C[6a]C[6a]2) +X0D H20 H(CCCN) +X0D H221 H(CCHS) +X0D H222 H(CCHS) +X0D H241 H(CCHS) +X0D H242 H(CCHS) +X0D H25 H(CC3) +X0D H271 H(CCHH) +X0D H272 H(CCHH) +X0D H273 H(CCHH) +X0D H261 H(CCHH) +X0D H262 H(CCHH) +X0D H263 H(CCHH) +X0D H19 H(NCC) +X0D H161 H(CCHN) +X0D H162 H(CCHN) +X0D H171 H(CCCH) +X0D H172 H(CCCH) +X0D H181 H(CCHH) +X0D H182 H(CCHH) +X0D H183 H(CCHH) +X0D H10 H(C[6a]C[6a]2) +X0D H12 H(C[6a]C[6a]2) +X0D H13 H(C[6a]C[6a]2) +X0D H14 H(C[6a]C[6a]2) +X0D H6 H(C[6a]C[6a]2) +X0D H5 H(C[6a]C[6a]2) +X0D H3 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -X0D O2 C21 SINGLE n 1.247 0.0187 1.247 0.0187 -X0D C21 O1 DOUBLE n 1.247 0.0187 1.247 0.0187 -X0D C21 C20 SINGLE n 1.539 0.0100 1.539 0.0100 -X0D C20 C22 SINGLE n 1.524 0.0100 1.524 0.0100 -X0D C20 N19 SINGLE n 1.454 0.0100 1.454 0.0100 -X0D C22 S23 SINGLE n 1.814 0.0100 1.814 0.0100 -X0D S23 C24 SINGLE n 1.809 0.0113 1.809 0.0113 -X0D C24 C25 SINGLE n 1.515 0.0143 1.515 0.0143 -X0D C25 C27 SINGLE n 1.521 0.0151 1.521 0.0151 -X0D C25 C26 SINGLE n 1.521 0.0151 1.521 0.0151 -X0D N19 C19 SINGLE n 1.345 0.0100 1.345 0.0100 -X0D C19 O19 DOUBLE n 1.232 0.0144 1.232 0.0144 -X0D C19 N15 SINGLE n 1.399 0.0200 1.399 0.0200 -X0D N15 C16 SINGLE n 1.472 0.0122 1.472 0.0122 -X0D N15 C15 SINGLE n 1.382 0.0200 1.382 0.0200 -X0D C16 C17 SINGLE n 1.512 0.0200 1.512 0.0200 -X0D C17 C18 SINGLE n 1.514 0.0200 1.514 0.0200 -X0D C15 O15 DOUBLE n 1.228 0.0106 1.228 0.0106 -X0D C15 C11 SINGLE n 1.492 0.0109 1.492 0.0109 -X0D C11 C10 DOUBLE y 1.388 0.0100 1.388 0.0100 -X0D C11 C12 SINGLE y 1.389 0.0100 1.389 0.0100 -X0D C10 C9 SINGLE y 1.385 0.0196 1.385 0.0196 -X0D C12 C13 DOUBLE y 1.381 0.0104 1.381 0.0104 -X0D C13 C14 SINGLE y 1.377 0.0100 1.377 0.0100 -X0D C14 C9 DOUBLE y 1.398 0.0100 1.398 0.0100 -X0D C9 C8 SINGLE n 1.433 0.0189 1.433 0.0189 -X0D C8 C7 TRIPLE n 1.196 0.0181 1.196 0.0181 -X0D C7 C1 SINGLE n 1.437 0.0100 1.437 0.0100 -X0D C1 C6 DOUBLE y 1.393 0.0102 1.393 0.0102 -X0D C1 C2 SINGLE y 1.385 0.0100 1.385 0.0100 -X0D C6 C5 SINGLE y 1.374 0.0100 1.374 0.0100 -X0D C5 C4 DOUBLE y 1.367 0.0111 1.367 0.0111 -X0D C4 F4 SINGLE n 1.357 0.0100 1.357 0.0100 -X0D C4 C3 SINGLE y 1.371 0.0101 1.371 0.0101 -X0D C3 C2 DOUBLE y 1.380 0.0128 1.380 0.0128 -X0D C2 F2 SINGLE n 1.357 0.0120 1.357 0.0120 -X0D C20 H20 SINGLE n 1.089 0.0100 0.988 0.0192 -X0D C22 H221 SINGLE n 1.089 0.0100 0.970 0.0100 -X0D C22 H222 SINGLE n 1.089 0.0100 0.970 0.0100 -X0D C24 H241 SINGLE n 1.089 0.0100 0.990 0.0100 -X0D C24 H242 SINGLE n 1.089 0.0100 0.990 0.0100 -X0D C25 H25 SINGLE n 1.089 0.0100 0.989 0.0162 -X0D C27 H271 SINGLE n 1.089 0.0100 0.973 0.0146 -X0D C27 H272 SINGLE n 1.089 0.0100 0.973 0.0146 -X0D C27 H273 SINGLE n 1.089 0.0100 0.973 0.0146 -X0D C26 H261 SINGLE n 1.089 0.0100 0.973 0.0146 -X0D C26 H262 SINGLE n 1.089 0.0100 0.973 0.0146 -X0D C26 H263 SINGLE n 1.089 0.0100 0.973 0.0146 -X0D N19 H19 SINGLE n 1.016 0.0100 0.873 0.0200 -X0D C16 H161 SINGLE n 1.089 0.0100 0.982 0.0143 -X0D C16 H162 SINGLE n 1.089 0.0100 0.982 0.0143 -X0D C17 H171 SINGLE n 1.089 0.0100 0.980 0.0144 -X0D C17 H172 SINGLE n 1.089 0.0100 0.980 0.0144 -X0D C18 H181 SINGLE n 1.089 0.0100 0.973 0.0157 -X0D C18 H182 SINGLE n 1.089 0.0100 0.973 0.0157 -X0D C18 H183 SINGLE n 1.089 0.0100 0.973 0.0157 -X0D C10 H10 SINGLE n 1.082 0.0130 0.948 0.0147 -X0D C12 H12 SINGLE n 1.082 0.0130 0.941 0.0168 -X0D C13 H13 SINGLE n 1.082 0.0130 0.945 0.0124 -X0D C14 H14 SINGLE n 1.082 0.0130 0.941 0.0168 -X0D C6 H6 SINGLE n 1.082 0.0130 0.941 0.0168 -X0D C5 H5 SINGLE n 1.082 0.0130 0.942 0.0100 -X0D C3 H3 SINGLE n 1.082 0.0130 0.943 0.0155 +X0D O2 C21 SINGLE n 1.252 0.0173 1.252 0.0173 +X0D C21 O1 DOUBLE n 1.252 0.0173 1.252 0.0173 +X0D C21 C20 SINGLE n 1.538 0.0100 1.538 0.0100 +X0D C20 C22 SINGLE n 1.535 0.0123 1.535 0.0123 +X0D C20 N19 SINGLE n 1.450 0.0101 1.450 0.0101 +X0D C22 S23 SINGLE n 1.812 0.0136 1.812 0.0136 +X0D S23 C24 SINGLE n 1.812 0.0138 1.812 0.0138 +X0D C24 C25 SINGLE n 1.503 0.0200 1.503 0.0200 +X0D C25 C27 SINGLE n 1.522 0.0143 1.522 0.0143 +X0D C25 C26 SINGLE n 1.522 0.0143 1.522 0.0143 +X0D N19 C19 SINGLE n 1.350 0.0100 1.350 0.0100 +X0D C19 O19 DOUBLE n 1.221 0.0100 1.221 0.0100 +X0D C19 N15 SINGLE n 1.396 0.0200 1.396 0.0200 +X0D N15 C16 SINGLE n 1.472 0.0100 1.472 0.0100 +X0D N15 C15 SINGLE n 1.376 0.0200 1.376 0.0200 +X0D C16 C17 SINGLE n 1.513 0.0200 1.513 0.0200 +X0D C17 C18 SINGLE n 1.512 0.0200 1.512 0.0200 +X0D C15 O15 DOUBLE n 1.224 0.0139 1.224 0.0139 +X0D C15 C11 SINGLE n 1.499 0.0107 1.499 0.0107 +X0D C11 C10 DOUBLE y 1.390 0.0100 1.390 0.0100 +X0D C11 C12 SINGLE y 1.389 0.0100 1.389 0.0100 +X0D C10 C9 SINGLE y 1.396 0.0100 1.396 0.0100 +X0D C12 C13 DOUBLE y 1.382 0.0111 1.382 0.0111 +X0D C13 C14 SINGLE y 1.382 0.0121 1.382 0.0121 +X0D C14 C9 DOUBLE y 1.396 0.0100 1.396 0.0100 +X0D C9 C8 SINGLE n 1.438 0.0100 1.438 0.0100 +X0D C8 C7 TRIPLE n 1.196 0.0158 1.196 0.0158 +X0D C7 C1 SINGLE n 1.431 0.0100 1.431 0.0100 +X0D C1 C6 DOUBLE y 1.399 0.0100 1.399 0.0100 +X0D C1 C2 SINGLE y 1.388 0.0100 1.388 0.0100 +X0D C6 C5 SINGLE y 1.380 0.0100 1.380 0.0100 +X0D C5 C4 DOUBLE y 1.368 0.0119 1.368 0.0119 +X0D C4 F4 SINGLE n 1.357 0.0100 1.357 0.0100 +X0D C4 C3 SINGLE y 1.372 0.0100 1.372 0.0100 +X0D C3 C2 DOUBLE y 1.375 0.0100 1.375 0.0100 +X0D C2 F2 SINGLE n 1.352 0.0113 1.352 0.0113 +X0D C20 H20 SINGLE n 1.092 0.0100 0.995 0.0153 +X0D C22 H221 SINGLE n 1.092 0.0100 0.977 0.0100 +X0D C22 H222 SINGLE n 1.092 0.0100 0.977 0.0100 +X0D C24 H241 SINGLE n 1.092 0.0100 0.990 0.0100 +X0D C24 H242 SINGLE n 1.092 0.0100 0.990 0.0100 +X0D C25 H25 SINGLE n 1.092 0.0100 0.995 0.0100 +X0D C27 H271 SINGLE n 1.092 0.0100 0.972 0.0156 +X0D C27 H272 SINGLE n 1.092 0.0100 0.972 0.0156 +X0D C27 H273 SINGLE n 1.092 0.0100 0.972 0.0156 +X0D C26 H261 SINGLE n 1.092 0.0100 0.972 0.0156 +X0D C26 H262 SINGLE n 1.092 0.0100 0.972 0.0156 +X0D C26 H263 SINGLE n 1.092 0.0100 0.972 0.0156 +X0D N19 H19 SINGLE n 1.013 0.0120 0.876 0.0200 +X0D C16 H161 SINGLE n 1.092 0.0100 0.965 0.0200 +X0D C16 H162 SINGLE n 1.092 0.0100 0.965 0.0200 +X0D C17 H171 SINGLE n 1.092 0.0100 0.979 0.0133 +X0D C17 H172 SINGLE n 1.092 0.0100 0.979 0.0133 +X0D C18 H181 SINGLE n 1.092 0.0100 0.976 0.0140 +X0D C18 H182 SINGLE n 1.092 0.0100 0.976 0.0140 +X0D C18 H183 SINGLE n 1.092 0.0100 0.976 0.0140 +X0D C10 H10 SINGLE n 1.085 0.0150 0.947 0.0149 +X0D C12 H12 SINGLE n 1.085 0.0150 0.942 0.0169 +X0D C13 H13 SINGLE n 1.085 0.0150 0.948 0.0134 +X0D C14 H14 SINGLE n 1.085 0.0150 0.943 0.0163 +X0D C6 H6 SINGLE n 1.085 0.0150 0.941 0.0200 +X0D C5 H5 SINGLE n 1.085 0.0150 0.940 0.0104 +X0D C3 H3 SINGLE n 1.085 0.0150 0.927 0.0200 loop_ _chem_comp_angle.comp_id @@ -163,114 +231,114 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -X0D O2 C21 O1 125.548 1.50 -X0D O2 C21 C20 117.226 1.56 -X0D O1 C21 C20 117.226 1.56 -X0D C21 C20 C22 110.594 1.50 -X0D C21 C20 N19 110.939 1.74 -X0D C21 C20 H20 108.169 1.50 -X0D C22 C20 N19 111.529 1.50 -X0D C22 C20 H20 107.802 1.50 -X0D N19 C20 H20 108.161 1.50 -X0D C20 C22 S23 112.239 3.00 -X0D C20 C22 H221 108.695 1.50 -X0D C20 C22 H222 108.695 1.50 -X0D S23 C22 H221 108.759 1.50 -X0D S23 C22 H222 108.759 1.50 -X0D H221 C22 H222 107.812 1.50 -X0D C22 S23 C24 102.177 1.97 -X0D S23 C24 C25 112.239 3.00 -X0D S23 C24 H241 108.654 1.50 -X0D S23 C24 H242 108.654 1.50 -X0D C25 C24 H241 108.178 1.50 -X0D C25 C24 H242 108.178 1.50 -X0D H241 C24 H242 107.922 1.50 -X0D C24 C25 C27 110.109 1.69 -X0D C24 C25 C26 110.109 1.69 -X0D C24 C25 H25 107.745 1.50 -X0D C27 C25 C26 111.233 1.50 -X0D C27 C25 H25 108.297 1.50 -X0D C26 C25 H25 108.297 1.50 -X0D C25 C27 H271 109.467 1.50 -X0D C25 C27 H272 109.467 1.50 -X0D C25 C27 H273 109.467 1.50 -X0D H271 C27 H272 109.411 1.50 -X0D H271 C27 H273 109.411 1.50 -X0D H272 C27 H273 109.411 1.50 -X0D C25 C26 H261 109.467 1.50 -X0D C25 C26 H262 109.467 1.50 -X0D C25 C26 H263 109.467 1.50 -X0D H261 C26 H262 109.411 1.50 -X0D H261 C26 H263 109.411 1.50 -X0D H262 C26 H263 109.411 1.50 -X0D C20 N19 C19 122.563 3.00 -X0D C20 N19 H19 118.841 1.92 -X0D C19 N19 H19 118.596 1.50 -X0D N19 C19 O19 121.998 1.50 -X0D N19 C19 N15 117.084 3.00 -X0D O19 C19 N15 120.918 1.50 -X0D C19 N15 C16 118.191 1.95 -X0D C19 N15 C15 123.618 2.04 -X0D C16 N15 C15 118.191 1.95 -X0D N15 C16 C17 111.308 2.28 -X0D N15 C16 H161 108.771 1.50 -X0D N15 C16 H162 108.771 1.50 -X0D C17 C16 H161 108.957 1.50 -X0D C17 C16 H162 108.957 1.50 -X0D H161 C16 H162 107.673 1.50 -X0D C16 C17 C18 111.688 1.50 -X0D C16 C17 H171 109.239 1.50 -X0D C16 C17 H172 109.239 1.50 -X0D C18 C17 H171 109.408 1.50 -X0D C18 C17 H172 109.408 1.50 -X0D H171 C17 H172 108.070 1.50 -X0D C17 C18 H181 109.531 1.50 -X0D C17 C18 H182 109.531 1.50 -X0D C17 C18 H183 109.531 1.50 -X0D H181 C18 H182 109.380 1.50 -X0D H181 C18 H183 109.380 1.50 -X0D H182 C18 H183 109.380 1.50 -X0D N15 C15 O15 121.323 1.50 -X0D N15 C15 C11 118.510 2.88 -X0D O15 C15 C11 120.167 1.60 -X0D C15 C11 C10 120.252 1.50 -X0D C15 C11 C12 120.175 1.94 -X0D C10 C11 C12 119.572 1.50 -X0D C11 C10 C9 120.413 1.50 -X0D C11 C10 H10 119.835 1.50 -X0D C9 C10 H10 119.752 1.50 -X0D C11 C12 C13 120.412 1.50 -X0D C11 C12 H12 119.868 1.50 -X0D C13 C12 H12 119.719 1.50 -X0D C12 C13 C14 120.238 1.50 -X0D C12 C13 H13 119.881 1.50 -X0D C14 C13 H13 119.881 1.50 -X0D C13 C14 C9 120.311 1.50 -X0D C13 C14 H14 119.816 1.50 -X0D C9 C14 H14 119.873 1.50 -X0D C10 C9 C14 119.054 1.50 -X0D C10 C9 C8 120.294 1.50 -X0D C14 C9 C8 120.653 1.50 -X0D C9 C8 C7 177.489 1.61 -X0D C8 C7 C1 180.000 3.00 -X0D C7 C1 C6 119.206 1.50 -X0D C7 C1 C2 120.461 1.50 -X0D C6 C1 C2 120.333 1.50 -X0D C1 C6 C5 120.286 1.50 -X0D C1 C6 H6 120.025 1.50 -X0D C5 C6 H6 119.689 1.50 -X0D C6 C5 C4 118.571 1.50 -X0D C6 C5 H5 120.785 1.50 -X0D C4 C5 H5 120.645 1.50 -X0D C5 C4 F4 118.544 1.50 -X0D C5 C4 C3 123.443 1.50 -X0D F4 C4 C3 118.005 1.50 -X0D C4 C3 C2 116.964 1.50 -X0D C4 C3 H3 121.660 1.50 -X0D C2 C3 H3 121.376 1.50 -X0D C1 C2 C3 120.404 1.50 -X0D C1 C2 F2 120.528 1.50 -X0D C3 C2 F2 119.068 1.50 +X0D O2 C21 O1 125.447 1.50 +X0D O2 C21 C20 117.277 3.00 +X0D O1 C21 C20 117.277 3.00 +X0D C21 C20 C22 110.585 1.50 +X0D C21 C20 N19 111.439 3.00 +X0D C21 C20 H20 108.015 1.50 +X0D C22 C20 N19 111.693 2.26 +X0D C22 C20 H20 107.948 1.50 +X0D N19 C20 H20 108.138 1.50 +X0D C20 C22 S23 113.823 3.00 +X0D C20 C22 H221 109.028 1.50 +X0D C20 C22 H222 109.028 1.50 +X0D S23 C22 H221 108.158 1.50 +X0D S23 C22 H222 108.158 1.50 +X0D H221 C22 H222 107.737 1.50 +X0D C22 S23 C24 102.047 3.00 +X0D S23 C24 C25 116.446 1.50 +X0D S23 C24 H241 108.658 1.55 +X0D S23 C24 H242 108.658 1.55 +X0D C25 C24 H241 108.179 1.50 +X0D C25 C24 H242 108.179 1.50 +X0D H241 C24 H242 107.333 1.50 +X0D C24 C25 C27 110.669 3.00 +X0D C24 C25 C26 110.669 3.00 +X0D C24 C25 H25 108.565 1.50 +X0D C27 C25 C26 110.998 1.50 +X0D C27 C25 H25 108.298 1.50 +X0D C26 C25 H25 108.298 1.50 +X0D C25 C27 H271 109.467 1.50 +X0D C25 C27 H272 109.467 1.50 +X0D C25 C27 H273 109.467 1.50 +X0D H271 C27 H272 109.390 1.50 +X0D H271 C27 H273 109.390 1.50 +X0D H272 C27 H273 109.390 1.50 +X0D C25 C26 H261 109.467 1.50 +X0D C25 C26 H262 109.467 1.50 +X0D C25 C26 H263 109.467 1.50 +X0D H261 C26 H262 109.390 1.50 +X0D H261 C26 H263 109.390 1.50 +X0D H262 C26 H263 109.390 1.50 +X0D C20 N19 C19 121.366 3.00 +X0D C20 N19 H19 119.397 3.00 +X0D C19 N19 H19 119.236 2.72 +X0D N19 C19 O19 123.118 2.12 +X0D N19 C19 N15 116.023 3.00 +X0D O19 C19 N15 120.859 2.06 +X0D C19 N15 C16 118.160 3.00 +X0D C19 N15 C15 123.602 3.00 +X0D C16 N15 C15 118.238 3.00 +X0D N15 C16 C17 112.329 2.16 +X0D N15 C16 H161 109.321 1.50 +X0D N15 C16 H162 109.321 1.50 +X0D C17 C16 H161 108.902 1.50 +X0D C17 C16 H162 108.902 1.50 +X0D H161 C16 H162 107.637 1.50 +X0D C16 C17 C18 112.094 3.00 +X0D C16 C17 H171 109.134 1.50 +X0D C16 C17 H172 109.134 1.50 +X0D C18 C17 H171 109.254 1.79 +X0D C18 C17 H172 109.254 1.79 +X0D H171 C17 H172 108.082 1.75 +X0D C17 C18 H181 109.502 1.50 +X0D C17 C18 H182 109.502 1.50 +X0D C17 C18 H183 109.502 1.50 +X0D H181 C18 H182 109.381 1.50 +X0D H181 C18 H183 109.381 1.50 +X0D H182 C18 H183 109.381 1.50 +X0D N15 C15 O15 120.817 3.00 +X0D N15 C15 C11 118.810 2.58 +X0D O15 C15 C11 120.373 3.00 +X0D C15 C11 C10 120.292 3.00 +X0D C15 C11 C12 120.256 3.00 +X0D C10 C11 C12 119.452 1.50 +X0D C11 C10 C9 120.609 1.50 +X0D C11 C10 H10 119.709 1.50 +X0D C9 C10 H10 119.682 1.50 +X0D C11 C12 C13 120.312 1.50 +X0D C11 C12 H12 119.913 1.50 +X0D C13 C12 H12 119.775 1.50 +X0D C12 C13 C14 120.211 1.50 +X0D C12 C13 H13 119.890 1.50 +X0D C14 C13 H13 119.890 1.50 +X0D C13 C14 C9 120.107 1.50 +X0D C13 C14 H14 119.926 1.50 +X0D C9 C14 H14 119.967 1.50 +X0D C10 C9 C14 119.319 1.50 +X0D C10 C9 C8 120.057 1.50 +X0D C14 C9 C8 120.625 1.50 +X0D C9 C8 C7 180.000 3.00 +X0D C8 C7 C1 180.000 3.00 +X0D C7 C1 C6 121.134 1.50 +X0D C7 C1 C2 120.281 1.50 +X0D C6 C1 C2 118.585 1.50 +X0D C1 C6 C5 120.303 1.50 +X0D C1 C6 H6 119.889 1.50 +X0D C5 C6 H6 119.808 1.50 +X0D C6 C5 C4 118.464 1.50 +X0D C6 C5 H5 120.829 1.50 +X0D C4 C5 H5 120.706 1.50 +X0D C5 C4 F4 118.629 1.50 +X0D C5 C4 C3 123.311 1.50 +X0D F4 C4 C3 118.061 1.50 +X0D C4 C3 C2 116.832 1.50 +X0D C4 C3 H3 121.699 1.50 +X0D C2 C3 H3 121.469 1.50 +X0D C1 C2 C3 122.505 1.50 +X0D C1 C2 F2 119.138 1.50 +X0D C3 C2 F2 118.357 1.50 loop_ _chem_comp_tor.comp_id @@ -282,36 +350,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -X0D sp2_sp2_3 O19 C19 N19 C20 0.000 5.0 2 -X0D sp2_sp2_5 N19 C19 N15 C16 180.000 5.0 2 -X0D sp2_sp3_14 C19 N15 C16 C17 120.000 10.0 6 -X0D sp2_sp2_12 O15 C15 N15 C19 180.000 5.0 2 -X0D sp3_sp3_43 N15 C16 C17 C18 180.000 10.0 3 -X0D sp3_sp3_52 C16 C17 C18 H181 180.000 10.0 3 -X0D sp2_sp2_13 C10 C11 C15 N15 180.000 5.0 2 -X0D const_sp2_sp2_2 C9 C10 C11 C15 180.000 5.0 2 -X0D const_43 C15 C11 C12 C13 180.000 10.0 2 -X0D sp2_sp3_1 O2 C21 C20 C22 0.000 10.0 6 -X0D const_sp2_sp2_6 C11 C10 C9 C8 180.000 5.0 2 -X0D const_17 C11 C12 C13 C14 0.000 10.0 2 -X0D const_13 C12 C13 C14 C9 0.000 10.0 2 -X0D const_10 C13 C14 C9 C8 180.000 10.0 2 -X0D other_tor_1 C7 C8 C9 C10 90.000 10.0 1 -X0D other_tor_3 C1 C7 C8 C9 180.000 10.0 1 -X0D other_tor_4 C8 C7 C1 C6 90.000 10.0 1 -X0D const_23 C7 C1 C6 C5 180.000 10.0 2 -X0D const_48 C7 C1 C2 F2 0.000 10.0 2 -X0D const_25 C4 C5 C6 C1 0.000 10.0 2 -X0D const_31 F4 C4 C5 C6 180.000 10.0 2 -X0D const_34 C2 C3 C4 F4 180.000 10.0 2 -X0D const_39 F2 C2 C3 C4 180.000 10.0 2 -X0D sp2_sp3_7 C19 N19 C20 C21 0.000 10.0 6 -X0D sp3_sp3_1 C21 C20 C22 S23 180.000 10.0 3 -X0D sp3_sp3_10 C20 C22 S23 C24 180.000 10.0 3 -X0D sp3_sp3_13 C25 C24 S23 C22 180.000 10.0 3 -X0D sp3_sp3_17 S23 C24 C25 C27 -60.000 10.0 3 -X0D sp3_sp3_25 C24 C25 C27 H271 180.000 10.0 3 -X0D sp3_sp3_37 C24 C25 C26 H261 60.000 10.0 3 +X0D sp2_sp2_1 O19 C19 N19 C20 0.000 5.0 2 +X0D sp2_sp2_2 N19 C19 N15 C16 180.000 5.0 2 +X0D sp2_sp3_1 C19 N15 C16 C17 120.000 20.0 6 +X0D sp2_sp2_3 O15 C15 N15 C19 180.000 5.0 2 +X0D sp3_sp3_1 N15 C16 C17 C18 180.000 10.0 3 +X0D sp3_sp3_2 C16 C17 C18 H181 180.000 10.0 3 +X0D sp2_sp2_4 C10 C11 C15 N15 180.000 5.0 2 +X0D const_0 C9 C10 C11 C15 180.000 0.0 1 +X0D const_1 C15 C11 C12 C13 180.000 0.0 1 +X0D sp2_sp3_2 O2 C21 C20 C22 0.000 20.0 6 +X0D const_2 C11 C10 C9 C8 180.000 0.0 1 +X0D const_3 C11 C12 C13 C14 0.000 0.0 1 +X0D const_4 C12 C13 C14 C9 0.000 0.0 1 +X0D const_5 C13 C14 C9 C8 180.000 0.0 1 +X0D const_6 C7 C1 C6 C5 180.000 0.0 1 +X0D const_7 C7 C1 C2 F2 0.000 0.0 1 +X0D const_8 C4 C5 C6 C1 0.000 0.0 1 +X0D const_9 F4 C4 C5 C6 180.000 0.0 1 +X0D const_10 C2 C3 C4 F4 180.000 0.0 1 +X0D const_11 F2 C2 C3 C4 180.000 0.0 1 +X0D sp2_sp3_3 C19 N19 C20 C21 0.000 20.0 6 +X0D sp3_sp3_3 C21 C20 C22 S23 180.000 10.0 3 +X0D sp3_sp3_4 C20 C22 S23 C24 180.000 10.0 3 +X0D sp3_sp3_5 C25 C24 S23 C22 180.000 10.0 3 +X0D sp3_sp3_6 S23 C24 C25 C27 -60.000 10.0 3 +X0D sp3_sp3_7 C24 C25 C27 H271 180.000 10.0 3 +X0D sp3_sp3_8 C24 C25 C26 H261 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -335,28 +400,28 @@ X0D plan-1 C12 0.020 X0D plan-1 C13 0.020 X0D plan-1 C14 0.020 X0D plan-1 C15 0.020 -X0D plan-1 C8 0.020 -X0D plan-1 C9 0.020 +X0D plan-1 C8 0.020 +X0D plan-1 C9 0.020 X0D plan-1 H10 0.020 X0D plan-1 H12 0.020 X0D plan-1 H13 0.020 X0D plan-1 H14 0.020 -X0D plan-2 C1 0.020 -X0D plan-2 C2 0.020 -X0D plan-2 C3 0.020 -X0D plan-2 C4 0.020 -X0D plan-2 C5 0.020 -X0D plan-2 C6 0.020 -X0D plan-2 C7 0.020 -X0D plan-2 F2 0.020 -X0D plan-2 F4 0.020 -X0D plan-2 H3 0.020 -X0D plan-2 H5 0.020 -X0D plan-2 H6 0.020 +X0D plan-2 C1 0.020 +X0D plan-2 C2 0.020 +X0D plan-2 C3 0.020 +X0D plan-2 C4 0.020 +X0D plan-2 C5 0.020 +X0D plan-2 C6 0.020 +X0D plan-2 C7 0.020 +X0D plan-2 F2 0.020 +X0D plan-2 F4 0.020 +X0D plan-2 H3 0.020 +X0D plan-2 H5 0.020 +X0D plan-2 H6 0.020 X0D plan-3 C20 0.020 X0D plan-3 C21 0.020 -X0D plan-3 O1 0.020 -X0D plan-3 O2 0.020 +X0D plan-3 O1 0.020 +X0D plan-3 O2 0.020 X0D plan-4 C19 0.020 X0D plan-4 C20 0.020 X0D plan-4 H19 0.020 @@ -374,26 +439,44 @@ X0D plan-7 C15 0.020 X0D plan-7 N15 0.020 X0D plan-7 O15 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +X0D ring-1 C11 YES +X0D ring-1 C10 YES +X0D ring-1 C12 YES +X0D ring-1 C13 YES +X0D ring-1 C14 YES +X0D ring-1 C9 YES +X0D ring-2 C1 YES +X0D ring-2 C6 YES +X0D ring-2 C5 YES +X0D ring-2 C4 YES +X0D ring-2 C3 YES +X0D ring-2 C2 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -X0D SMILES ACDLabs 12.01 Fc2cc(F)ccc2C#Cc1cccc(C(=O)N(C(=O)NC(C(=O)O)CSCC(C)C)CCC)c1 -X0D InChI InChI 1.03 InChI=1S/C26H28F2N2O4S/c1-4-12-30(26(34)29-23(25(32)33)16-35-15-17(2)3)24(31)20-7-5-6-18(13-20)8-9-19-10-11-21(27)14-22(19)28/h5-7,10-11,13-14,17,23H,4,12,15-16H2,1-3H3,(H,29,34)(H,32,33)/t23-/m0/s1 -X0D InChIKey InChI 1.03 KBNODIQMRDIBMX-QHCPKHFHSA-N -X0D SMILES_CANONICAL CACTVS 3.385 CCCN(C(=O)N[C@@H](CSCC(C)C)C(O)=O)C(=O)c1cccc(c1)C#Cc2ccc(F)cc2F -X0D SMILES CACTVS 3.385 CCCN(C(=O)N[CH](CSCC(C)C)C(O)=O)C(=O)c1cccc(c1)C#Cc2ccc(F)cc2F -X0D SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 CCCN(C(=O)c1cccc(c1)C#Cc2ccc(cc2F)F)C(=O)N[C@@H](CSCC(C)C)C(=O)O -X0D SMILES "OpenEye OEToolkits" 1.9.2 CCCN(C(=O)c1cccc(c1)C#Cc2ccc(cc2F)F)C(=O)NC(CSCC(C)C)C(=O)O +X0D SMILES ACDLabs 12.01 "Fc2cc(F)ccc2C#Cc1cccc(C(=O)N(C(=O)NC(C(=O)O)CSCC(C)C)CCC)c1" +X0D InChI InChI 1.03 "InChI=1S/C26H28F2N2O4S/c1-4-12-30(26(34)29-23(25(32)33)16-35-15-17(2)3)24(31)20-7-5-6-18(13-20)8-9-19-10-11-21(27)14-22(19)28/h5-7,10-11,13-14,17,23H,4,12,15-16H2,1-3H3,(H,29,34)(H,32,33)/t23-/m0/s1" +X0D InChIKey InChI 1.03 KBNODIQMRDIBMX-QHCPKHFHSA-N +X0D SMILES_CANONICAL CACTVS 3.385 "CCCN(C(=O)N[C@@H](CSCC(C)C)C(O)=O)C(=O)c1cccc(c1)C#Cc2ccc(F)cc2F" +X0D SMILES CACTVS 3.385 "CCCN(C(=O)N[CH](CSCC(C)C)C(O)=O)C(=O)c1cccc(c1)C#Cc2ccc(F)cc2F" +X0D SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCN(C(=O)c1cccc(c1)C#Cc2ccc(cc2F)F)C(=O)N[C@@H](CSCC(C)C)C(=O)O" +X0D SMILES "OpenEye OEToolkits" 1.9.2 "CCCN(C(=O)c1cccc(c1)C#Cc2ccc(cc2F)F)C(=O)NC(CSCC(C)C)C(=O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -X0D acedrg 243 "dictionary generator" -X0D acedrg_database 11 "data source" -X0D rdkit 2017.03.2 "Chemoinformatics tool" -X0D refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +X0D acedrg 326 "dictionary generator" +X0D acedrg_database 12 "data source" +X0D rdkit 2023.03.3 "Chemoinformatics tool" +X0D servalcat 0.4.120 'optimization tool' diff --git a/x/X0Q.cif b/x/X0Q.cif index 2ac4b7c64..716b1313d 100644 --- a/x/X0Q.cif +++ b/x/X0Q.cif @@ -7,93 +7,130 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -X0Q X0Q 5-[1-(3-cyanophenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide NON-POLYMER 31 22 . +X0Q X0Q "5-[1-(3-cyanophenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide" NON-POLYMER 31 22 . data_comp_X0Q loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -X0Q O22 O O 0 -7.206 1.050 16.659 -X0Q S21 S S3 0 -5.788 1.043 16.831 -X0Q O23 O O 0 -5.237 1.310 18.122 -X0Q N24 N NT2 0 -5.247 -0.386 16.356 -X0Q C19 C CR5 0 -5.139 2.246 15.752 -X0Q S20 S S2 0 -6.044 3.555 15.261 -X0Q C16 C CR5 0 -4.847 4.224 14.309 -X0Q C17 C CR15 0 -3.708 3.446 14.345 -X0Q C18 C CR15 0 -3.874 2.293 15.186 -X0Q C14 C CR5 0 -5.101 5.457 13.588 -X0Q C15 C CR15 0 -4.239 6.193 12.831 -X0Q N11 N NR5 0 -4.943 7.248 12.365 -X0Q N12 N NRD5 0 -6.219 7.156 12.825 -X0Q N13 N NRD5 0 -6.313 6.082 13.560 -X0Q C10 C CR6 0 -4.536 8.335 11.520 -X0Q C9 C CR16 0 -3.264 8.336 10.963 -X0Q C8 C CR16 0 -2.879 9.390 10.146 -X0Q C7 C CR16 0 -3.741 10.437 9.877 -X0Q C4 C CR6 0 -5.017 10.438 10.432 -X0Q C3 C CR16 0 -5.413 9.387 11.253 -X0Q C5 C CSP 0 -5.924 11.522 10.161 -X0Q N22 N NSP 0 -6.656 12.371 9.907 -X0Q H242 H H 0 -5.105 -0.421 15.533 -X0Q H241 H H 0 -5.683 -1.021 16.681 -X0Q H17 H H 0 -2.914 3.642 13.878 -X0Q H18 H H 0 -3.202 1.650 15.332 -X0Q H15 H H 0 -3.332 6.013 12.662 -X0Q H9 H H 0 -2.664 7.633 11.134 -X0Q H8 H H 0 -2.020 9.390 9.771 -X0Q H7 H H 0 -3.463 11.143 9.320 -X0Q H3 H H 0 -6.276 9.392 11.627 +X0Q O22 O22 O O 0 6.353 -1.891 -0.077 +X0Q S21 S21 S S3 0 5.828 -0.581 0.145 +X0Q O23 O23 O O 0 5.686 -0.078 1.475 +X0Q N24 N24 N N32 0 6.723 0.444 -0.668 +X0Q C19 C19 C CR5 0 4.222 -0.579 -0.557 +X0Q S20 S20 S S2 0 2.784 -0.378 0.367 +X0Q C16 C16 C CR5 0 1.720 -0.491 -0.980 +X0Q C17 C17 C CR15 0 2.517 -0.685 -2.131 +X0Q C18 C18 C CR15 0 3.913 -0.734 -1.889 +X0Q C14 C14 C CR5 0 0.274 -0.394 -0.871 +X0Q C15 C15 C CR15 0 -0.499 -0.206 0.243 +X0Q N11 N11 N NH0 0 -1.781 -0.190 -0.192 +X0Q N12 N12 N N20 0 -1.790 -0.362 -1.542 +X0Q N13 N13 N N20 0 -0.558 -0.485 -1.947 +X0Q C10 C10 C CR6 0 -3.018 -0.026 0.525 +X0Q C9 C9 C CR16 0 -3.005 0.167 1.898 +X0Q C8 C8 C CR16 0 -4.199 0.323 2.580 +X0Q C7 C7 C CR16 0 -5.408 0.290 1.916 +X0Q C4 C4 C CR6 0 -5.426 0.096 0.541 +X0Q C3 C3 C CR16 0 -4.228 -0.062 -0.155 +X0Q C5 C5 C CSP 0 -6.676 0.057 -0.174 +X0Q N22 N22 N NSP 0 -7.668 0.026 -0.741 +X0Q H242 H242 H H 0 7.556 0.461 -0.444 +X0Q H241 H241 H H 0 6.541 0.503 -1.510 +X0Q H17 H17 H H 0 2.130 -0.773 -2.988 +X0Q H18 H18 H H 0 4.547 -0.856 -2.559 +X0Q H15 H15 H H 0 -0.204 -0.109 1.127 +X0Q H9 H9 H H 0 -2.191 0.193 2.369 +X0Q H8 H8 H H 0 -4.184 0.455 3.515 +X0Q H7 H7 H H 0 -6.214 0.397 2.395 +X0Q H3 H3 H H 0 -4.246 -0.194 -1.088 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +X0Q O22 O(SC[5a]NO) +X0Q S21 S(C[5a]C[5a]S[5a])(NHH)(O)2 +X0Q O23 O(SC[5a]NO) +X0Q N24 N(SC[5a]OO)(H)2 +X0Q C19 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO){1|C<3>,1|H<1>} +X0Q S20 S[5a](C[5a]C[5a]2)(C[5a]C[5a]S){1|C<3>,1|N<2>,2|H<1>} +X0Q C16 C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,1|N<3>,1|S<4>,2|H<1>} +X0Q C17 C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|S<4>} +X0Q C18 C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H){1|C<3>} +X0Q C14 C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]H)(N[5a]N[5a]){1|H<1>,3|C<3>} +X0Q C15 C[5a](C[5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(H){1|S<2>,3|C<3>} +X0Q N11 N[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>} +X0Q N12 N[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]){1|H<1>,3|C<3>} +X0Q N13 N[5a](C[5a]C[5a]2)(N[5a]N[5a]){1|H<1>,1|S<2>,2|C<3>} +X0Q C10 C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|C<2>,1|N<2>,2|C<3>,2|H<1>} +X0Q C9 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +X0Q C8 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|N<3>} +X0Q C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +X0Q C4 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|H<1>,1|N<3>} +X0Q C3 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|H<1>} +X0Q C5 C(C[6a]C[6a]2)(N) +X0Q N22 N(CC[6a]) +X0Q H242 H(NHS) +X0Q H241 H(NHS) +X0Q H17 H(C[5a]C[5a]2) +X0Q H18 H(C[5a]C[5a]2) +X0Q H15 H(C[5a]C[5a]N[5a]) +X0Q H9 H(C[6a]C[6a]2) +X0Q H8 H(C[6a]C[6a]2) +X0Q H7 H(C[6a]C[6a]2) +X0Q H3 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -X0Q O22 S21 DOUBLE n 1.429 0.0100 1.429 0.0100 -X0Q S21 O23 DOUBLE n 1.429 0.0100 1.429 0.0100 -X0Q S21 N24 SINGLE n 1.600 0.0128 1.600 0.0128 -X0Q S21 C19 SINGLE n 1.740 0.0137 1.740 0.0137 -X0Q C19 S20 SINGLE y 1.695 0.0200 1.695 0.0200 -X0Q C19 C18 DOUBLE y 1.373 0.0200 1.373 0.0200 -X0Q S20 C16 SINGLE y 1.695 0.0200 1.695 0.0200 -X0Q C16 C17 DOUBLE y 1.363 0.0200 1.363 0.0200 -X0Q C16 C14 SINGLE n 1.449 0.0100 1.449 0.0100 -X0Q C17 C18 SINGLE y 1.413 0.0154 1.413 0.0154 -X0Q C14 C15 DOUBLE y 1.364 0.0100 1.364 0.0100 -X0Q C14 N13 SINGLE y 1.364 0.0100 1.364 0.0100 -X0Q C15 N11 SINGLE y 1.350 0.0100 1.350 0.0100 -X0Q N11 N12 SINGLE y 1.357 0.0100 1.357 0.0100 -X0Q N11 C10 SINGLE n 1.428 0.0100 1.428 0.0100 -X0Q N12 N13 DOUBLE y 1.304 0.0100 1.304 0.0100 -X0Q C10 C9 DOUBLE y 1.383 0.0100 1.383 0.0100 -X0Q C10 C3 SINGLE y 1.389 0.0100 1.389 0.0100 -X0Q C9 C8 SINGLE y 1.384 0.0100 1.384 0.0100 -X0Q C8 C7 DOUBLE y 1.379 0.0100 1.379 0.0100 -X0Q C7 C4 SINGLE y 1.388 0.0100 1.388 0.0100 -X0Q C4 C3 DOUBLE y 1.387 0.0103 1.387 0.0103 -X0Q C4 C5 SINGLE n 1.440 0.0100 1.440 0.0100 -X0Q C5 N22 TRIPLE n 1.149 0.0200 1.149 0.0200 -X0Q N24 H242 SINGLE n 1.036 0.0160 0.836 0.0200 -X0Q N24 H241 SINGLE n 1.036 0.0160 0.836 0.0200 -X0Q C17 H17 SINGLE n 1.082 0.0130 0.942 0.0154 -X0Q C18 H18 SINGLE n 1.082 0.0130 0.942 0.0153 -X0Q C15 H15 SINGLE n 1.082 0.0130 0.940 0.0146 -X0Q C9 H9 SINGLE n 1.082 0.0130 0.941 0.0130 -X0Q C8 H8 SINGLE n 1.082 0.0130 0.937 0.0100 -X0Q C7 H7 SINGLE n 1.082 0.0130 0.941 0.0168 -X0Q C3 H3 SINGLE n 1.082 0.0130 0.942 0.0168 +X0Q O22 S21 DOUBLE n 1.429 0.0100 1.429 0.0100 +X0Q S21 O23 DOUBLE n 1.429 0.0100 1.429 0.0100 +X0Q S21 N24 SINGLE n 1.586 0.0100 1.586 0.0100 +X0Q S21 C19 SINGLE n 1.751 0.0165 1.751 0.0165 +X0Q C19 S20 SINGLE y 1.728 0.0129 1.728 0.0129 +X0Q C19 C18 DOUBLE y 1.360 0.0200 1.360 0.0200 +X0Q S20 C16 SINGLE y 1.727 0.0106 1.727 0.0106 +X0Q C16 C17 DOUBLE y 1.406 0.0200 1.406 0.0200 +X0Q C16 C14 SINGLE n 1.452 0.0187 1.452 0.0187 +X0Q C17 C18 SINGLE y 1.409 0.0115 1.409 0.0115 +X0Q C14 C15 DOUBLE y 1.372 0.0169 1.372 0.0169 +X0Q C14 N13 SINGLE y 1.365 0.0100 1.365 0.0100 +X0Q C15 N11 SINGLE y 1.350 0.0100 1.350 0.0100 +X0Q N11 N12 SINGLE y 1.357 0.0100 1.357 0.0100 +X0Q N11 C10 SINGLE n 1.427 0.0100 1.427 0.0100 +X0Q N12 N13 DOUBLE y 1.303 0.0100 1.303 0.0100 +X0Q C10 C9 DOUBLE y 1.383 0.0100 1.383 0.0100 +X0Q C10 C3 SINGLE y 1.383 0.0102 1.383 0.0102 +X0Q C9 C8 SINGLE y 1.384 0.0100 1.384 0.0100 +X0Q C8 C7 DOUBLE y 1.381 0.0100 1.381 0.0100 +X0Q C7 C4 SINGLE y 1.389 0.0100 1.389 0.0100 +X0Q C4 C3 DOUBLE y 1.394 0.0100 1.394 0.0100 +X0Q C4 C5 SINGLE n 1.441 0.0100 1.441 0.0100 +X0Q C5 N22 TRIPLE n 1.143 0.0104 1.143 0.0104 +X0Q N24 H242 SINGLE n 1.018 0.0520 0.863 0.0200 +X0Q N24 H241 SINGLE n 1.018 0.0520 0.863 0.0200 +X0Q C17 H17 SINGLE n 1.085 0.0150 0.944 0.0200 +X0Q C18 H18 SINGLE n 1.085 0.0150 0.930 0.0100 +X0Q C15 H15 SINGLE n 1.085 0.0150 0.937 0.0137 +X0Q C9 H9 SINGLE n 1.085 0.0150 0.941 0.0135 +X0Q C8 H8 SINGLE n 1.085 0.0150 0.944 0.0135 +X0Q C7 H7 SINGLE n 1.085 0.0150 0.943 0.0163 +X0Q C3 H3 SINGLE n 1.085 0.0150 0.943 0.0113 loop_ _chem_comp_angle.comp_id @@ -102,58 +139,58 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -X0Q O22 S21 O23 119.673 1.50 -X0Q O22 S21 N24 108.091 1.50 -X0Q O22 S21 C19 107.103 1.50 -X0Q O23 S21 N24 108.091 1.50 -X0Q O23 S21 C19 107.103 1.50 -X0Q N24 S21 C19 109.471 3.00 -X0Q S21 N24 H242 112.822 3.00 -X0Q S21 N24 H241 112.822 3.00 -X0Q H242 N24 H241 115.991 3.00 -X0Q S21 C19 S20 122.571 3.00 -X0Q S21 C19 C18 129.129 2.00 -X0Q S20 C19 C18 108.301 3.00 -X0Q C19 S20 C16 108.301 3.00 -X0Q S20 C16 C17 108.301 3.00 -X0Q S20 C16 C14 119.779 3.00 -X0Q C17 C16 C14 131.921 2.30 -X0Q C16 C17 C18 107.474 1.50 -X0Q C16 C17 H17 126.647 1.50 -X0Q C18 C17 H17 125.879 1.50 -X0Q C19 C18 C17 107.624 1.50 -X0Q C19 C18 H18 126.434 1.50 -X0Q C17 C18 H18 125.942 1.50 -X0Q C16 C14 C15 129.836 2.30 -X0Q C16 C14 N13 121.973 2.97 -X0Q C15 C14 N13 108.191 1.53 -X0Q C14 C15 N11 106.661 1.50 -X0Q C14 C15 H15 127.516 1.83 -X0Q N11 C15 H15 125.823 2.11 -X0Q C15 N11 N12 109.623 1.50 -X0Q C15 N11 C10 129.975 1.50 -X0Q N12 N11 C10 120.402 1.50 -X0Q N11 N12 N13 107.241 1.50 -X0Q C14 N13 N12 108.285 1.50 -X0Q N11 C10 C9 119.339 1.50 -X0Q N11 C10 C3 119.379 1.50 -X0Q C9 C10 C3 121.283 1.50 -X0Q C10 C9 C8 119.282 1.50 -X0Q C10 C9 H9 120.293 1.50 -X0Q C8 C9 H9 120.425 1.50 -X0Q C9 C8 C7 120.667 1.50 -X0Q C9 C8 H8 119.547 1.50 -X0Q C7 C8 H8 119.786 1.50 -X0Q C8 C7 C4 119.205 1.50 -X0Q C8 C7 H7 120.157 1.50 -X0Q C4 C7 H7 120.638 1.50 -X0Q C7 C4 C3 119.383 1.50 -X0Q C7 C4 C5 120.384 1.50 -X0Q C3 C4 C5 120.233 1.50 -X0Q C10 C3 C4 120.181 1.50 -X0Q C10 C3 H3 119.840 1.50 -X0Q C4 C3 H3 119.979 1.50 -X0Q C4 C5 N22 177.968 1.50 +X0Q O22 S21 O23 120.484 1.50 +X0Q O22 S21 N24 108.005 1.50 +X0Q O22 S21 C19 106.864 2.42 +X0Q O23 S21 N24 108.005 1.50 +X0Q O23 S21 C19 106.864 2.42 +X0Q N24 S21 C19 109.022 3.00 +X0Q S21 N24 H242 115.124 3.00 +X0Q S21 N24 H241 115.124 3.00 +X0Q H242 N24 H241 117.120 3.00 +X0Q S21 C19 S20 122.897 1.70 +X0Q S21 C19 C18 125.458 3.00 +X0Q S20 C19 C18 111.645 3.00 +X0Q C19 S20 C16 99.675 1.50 +X0Q S20 C16 C17 109.222 1.50 +X0Q S20 C16 C14 122.118 3.00 +X0Q C17 C16 C14 128.661 3.00 +X0Q C16 C17 C18 110.605 3.00 +X0Q C16 C17 H17 124.864 3.00 +X0Q C18 C17 H17 124.531 1.50 +X0Q C19 C18 C17 108.854 3.00 +X0Q C19 C18 H18 125.802 1.50 +X0Q C17 C18 H18 125.344 1.50 +X0Q C16 C14 C15 128.657 3.00 +X0Q C16 C14 N13 123.274 3.00 +X0Q C15 C14 N13 108.069 1.50 +X0Q C14 C15 N11 105.746 1.50 +X0Q C14 C15 H15 128.244 3.00 +X0Q N11 C15 H15 126.010 3.00 +X0Q C15 N11 N12 110.305 1.50 +X0Q C15 N11 C10 129.908 3.00 +X0Q N12 N11 C10 119.787 1.50 +X0Q N11 N12 N13 107.191 1.50 +X0Q C14 N13 N12 108.688 1.50 +X0Q N11 C10 C9 119.518 1.50 +X0Q N11 C10 C3 119.178 1.50 +X0Q C9 C10 C3 121.304 1.50 +X0Q C10 C9 C8 119.411 1.50 +X0Q C10 C9 H9 120.229 1.50 +X0Q C8 C9 H9 120.360 1.50 +X0Q C9 C8 C7 120.841 1.50 +X0Q C9 C8 H8 119.482 1.50 +X0Q C7 C8 H8 119.677 1.50 +X0Q C8 C7 C4 119.216 1.50 +X0Q C8 C7 H7 120.178 1.50 +X0Q C4 C7 H7 120.607 1.50 +X0Q C7 C4 C3 119.547 1.50 +X0Q C7 C4 C5 120.602 1.50 +X0Q C3 C4 C5 119.851 1.50 +X0Q C10 C3 C4 119.681 1.50 +X0Q C10 C3 H3 120.003 1.50 +X0Q C4 C3 H3 120.316 1.50 +X0Q C4 C5 N22 180.000 3.00 loop_ _chem_comp_tor.comp_id @@ -165,27 +202,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -X0Q const_25 C14 C15 N11 N12 0.000 10.0 2 -X0Q const_29 C15 N11 N12 N13 0.000 10.0 2 -X0Q sp2_sp2_5 C9 C10 N11 C15 180.000 5.0 2 -X0Q const_31 N11 N12 N13 C14 0.000 10.0 2 -X0Q const_sp2_sp2_3 N11 C10 C9 C8 180.000 5.0 2 -X0Q const_52 N11 C10 C3 C4 180.000 10.0 2 -X0Q const_sp2_sp2_5 C7 C8 C9 C10 0.000 5.0 2 -X0Q const_sp2_sp2_9 C4 C7 C8 C9 0.000 5.0 2 -X0Q const_15 C5 C4 C7 C8 180.000 10.0 2 -X0Q const_18 C10 C3 C4 C5 180.000 10.0 2 -X0Q other_tor_1 N22 C5 C4 C7 90.000 10.0 1 -X0Q sp3_sp3_2 H242 N24 S21 O22 -60.000 10.0 3 -X0Q sp2_sp3_1 S20 C19 S21 O22 150.000 10.0 6 -X0Q const_33 S21 C19 S20 C16 180.000 10.0 2 -X0Q const_45 C17 C18 C19 S21 180.000 10.0 2 -X0Q const_34 C17 C16 S20 C19 0.000 10.0 2 -X0Q const_36 S20 C16 C17 C18 0.000 10.0 2 -X0Q sp2_sp2_2 C15 C14 C16 S20 0.000 5.0 2 -X0Q const_40 C16 C17 C18 C19 0.000 10.0 2 -X0Q const_23 C16 C14 C15 N11 180.000 10.0 2 -X0Q const_49 C16 C14 N13 N12 180.000 10.0 2 +X0Q const_0 C14 C15 N11 N12 0.000 0.0 1 +X0Q const_1 C15 N11 N12 N13 0.000 0.0 1 +X0Q sp2_sp2_1 C9 C10 N11 C15 180.000 5.0 2 +X0Q const_2 N11 N12 N13 C14 0.000 0.0 1 +X0Q const_3 N11 C10 C9 C8 180.000 0.0 1 +X0Q const_4 N11 C10 C3 C4 180.000 0.0 1 +X0Q const_5 C7 C8 C9 C10 0.000 0.0 1 +X0Q const_6 C4 C7 C8 C9 0.000 0.0 1 +X0Q const_7 C5 C4 C7 C8 180.000 0.0 1 +X0Q const_8 C10 C3 C4 C5 180.000 0.0 1 +X0Q sp3_sp3_1 H242 N24 S21 O22 -60.000 10.0 3 +X0Q sp2_sp3_1 S20 C19 S21 O22 150.000 20.0 6 +X0Q const_9 S21 C19 S20 C16 180.000 0.0 1 +X0Q const_10 C17 C18 C19 S21 180.000 0.0 1 +X0Q const_11 C17 C16 S20 C19 0.000 0.0 1 +X0Q const_12 S20 C16 C17 C18 0.000 0.0 1 +X0Q sp2_sp2_2 C15 C14 C16 S20 0.000 5.0 2 +X0Q const_13 C16 C17 C18 C19 0.000 0.0 1 +X0Q const_14 C16 C14 C15 N11 180.000 0.0 1 +X0Q const_15 C16 C14 N13 N12 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -211,16 +247,16 @@ X0Q plan-1 N11 0.020 X0Q plan-1 N12 0.020 X0Q plan-1 N13 0.020 X0Q plan-2 C10 0.020 -X0Q plan-2 C3 0.020 -X0Q plan-2 C4 0.020 -X0Q plan-2 C5 0.020 -X0Q plan-2 C7 0.020 -X0Q plan-2 C8 0.020 -X0Q plan-2 C9 0.020 -X0Q plan-2 H3 0.020 -X0Q plan-2 H7 0.020 -X0Q plan-2 H8 0.020 -X0Q plan-2 H9 0.020 +X0Q plan-2 C3 0.020 +X0Q plan-2 C4 0.020 +X0Q plan-2 C5 0.020 +X0Q plan-2 C7 0.020 +X0Q plan-2 C8 0.020 +X0Q plan-2 C9 0.020 +X0Q plan-2 H3 0.020 +X0Q plan-2 H7 0.020 +X0Q plan-2 H8 0.020 +X0Q plan-2 H9 0.020 X0Q plan-2 N11 0.020 X0Q plan-3 C14 0.020 X0Q plan-3 C16 0.020 @@ -232,26 +268,48 @@ X0Q plan-3 H18 0.020 X0Q plan-3 S20 0.020 X0Q plan-3 S21 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +X0Q ring-1 C14 YES +X0Q ring-1 C15 YES +X0Q ring-1 N11 YES +X0Q ring-1 N12 YES +X0Q ring-1 N13 YES +X0Q ring-2 C10 YES +X0Q ring-2 C9 YES +X0Q ring-2 C8 YES +X0Q ring-2 C7 YES +X0Q ring-2 C4 YES +X0Q ring-2 C3 YES +X0Q ring-3 C19 YES +X0Q ring-3 S20 YES +X0Q ring-3 C16 YES +X0Q ring-3 C17 YES +X0Q ring-3 C18 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -X0Q SMILES ACDLabs 12.01 O=S(=O)(c3sc(c2nnn(c1cc(C#N)ccc1)c2)cc3)N -X0Q InChI InChI 1.03 InChI=1S/C13H9N5O2S2/c14-7-9-2-1-3-10(6-9)18-8-11(16-17-18)12-4-5-13(21-12)22(15,19)20/h1-6,8H,(H2,15,19,20) -X0Q InChIKey InChI 1.03 SUOSUWXLPRQCMG-UHFFFAOYSA-N -X0Q SMILES_CANONICAL CACTVS 3.385 N[S](=O)(=O)c1sc(cc1)c2cn(nn2)c3cccc(c3)C#N -X0Q SMILES CACTVS 3.385 N[S](=O)(=O)c1sc(cc1)c2cn(nn2)c3cccc(c3)C#N -X0Q SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cc(cc(c1)n2cc(nn2)c3ccc(s3)S(=O)(=O)N)C#N -X0Q SMILES "OpenEye OEToolkits" 1.9.2 c1cc(cc(c1)n2cc(nn2)c3ccc(s3)S(=O)(=O)N)C#N +X0Q SMILES ACDLabs 12.01 "O=S(=O)(c3sc(c2nnn(c1cc(C#N)ccc1)c2)cc3)N" +X0Q InChI InChI 1.03 "InChI=1S/C13H9N5O2S2/c14-7-9-2-1-3-10(6-9)18-8-11(16-17-18)12-4-5-13(21-12)22(15,19)20/h1-6,8H,(H2,15,19,20)" +X0Q InChIKey InChI 1.03 SUOSUWXLPRQCMG-UHFFFAOYSA-N +X0Q SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1sc(cc1)c2cn(nn2)c3cccc(c3)C#N" +X0Q SMILES CACTVS 3.385 "N[S](=O)(=O)c1sc(cc1)c2cn(nn2)c3cccc(c3)C#N" +X0Q SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)n2cc(nn2)c3ccc(s3)S(=O)(=O)N)C#N" +X0Q SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)n2cc(nn2)c3ccc(s3)S(=O)(=O)N)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -X0Q acedrg 243 "dictionary generator" -X0Q acedrg_database 11 "data source" -X0Q rdkit 2017.03.2 "Chemoinformatics tool" -X0Q refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +X0Q acedrg 326 "dictionary generator" +X0Q acedrg_database 12 "data source" +X0Q rdkit 2023.03.3 "Chemoinformatics tool" +X0Q servalcat 0.4.120 'optimization tool' diff --git a/x/X0R.cif b/x/X0R.cif index 75170ef09..662d4fdf7 100644 --- a/x/X0R.cif +++ b/x/X0R.cif @@ -13,151 +13,220 @@ data_comp_X0R loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -X0R BR BR BR 0 5.859 -18.107 -53.802 -X0R C28 C CR6 0 5.510 -19.893 -54.346 -X0R C27 C CR16 0 6.527 -20.641 -54.901 -X0R C26 C CR16 0 6.265 -21.946 -55.293 -X0R C29 C CR16 0 4.244 -20.415 -54.177 -X0R C30 C CR16 0 3.995 -21.721 -54.576 -X0R C25 C CR6 0 4.998 -22.504 -55.144 -X0R C24 C CH2 0 4.724 -23.924 -55.571 -X0R S23 S S2 0 3.929 -24.054 -57.201 -X0R C22 C CH2 0 5.252 -23.569 -58.330 -X0R C20 C CH1 0 5.850 -24.725 -59.126 -X0R C21 C C 0 6.909 -24.192 -60.109 -X0R O2 O O 0 7.930 -23.671 -59.619 -X0R O1 O OC -1 6.672 -24.320 -61.326 -X0R N19 N NH1 0 6.406 -25.750 -58.252 -X0R C19 C C 0 6.790 -26.979 -58.662 -X0R O19 O O 0 6.608 -27.336 -59.832 -X0R N15 N N 0 7.479 -27.854 -57.749 -X0R C16 C CH2 0 7.422 -29.303 -58.058 -X0R C17 C CH2 0 8.560 -29.735 -58.956 -X0R C18 C CH3 0 8.632 -31.242 -59.079 -X0R C15 C C 0 8.345 -27.455 -56.692 -X0R O15 O O 0 8.620 -28.226 -55.776 -X0R C11 C CR6 0 9.050 -26.137 -56.715 -X0R C10 C CR16 0 8.938 -25.268 -55.634 -X0R C12 C CR16 0 9.839 -25.776 -57.804 -X0R C13 C CR16 0 10.496 -24.558 -57.820 -X0R C14 C CR16 0 10.382 -23.691 -56.751 -X0R C9 C CR6 0 9.600 -24.037 -55.641 -X0R C8 C CSP 0 9.476 -23.143 -54.526 -X0R C7 C CSP 0 9.367 -22.323 -53.657 -X0R C1 C CR6 0 9.180 -21.325 -52.640 -X0R C6 C CR16 0 10.151 -20.336 -52.471 -X0R C5 C CR16 0 9.990 -19.371 -51.501 -X0R C4 C CR6 0 8.864 -19.412 -50.719 -X0R F4 F F 0 8.705 -18.461 -49.763 -X0R C3 C CR16 0 7.881 -20.366 -50.848 -X0R C2 C CR6 0 8.052 -21.335 -51.828 -X0R F2 F F 0 7.100 -22.290 -51.980 -X0R H27 H H 0 7.386 -20.272 -55.010 -X0R H26 H H 0 6.955 -22.460 -55.677 -X0R H29 H H 0 3.560 -19.893 -53.797 -X0R H30 H H 0 3.132 -22.082 -54.463 -X0R H241 H H 0 4.145 -24.349 -54.913 -X0R H242 H H 0 5.561 -24.418 -55.594 -X0R H221 H H 0 5.960 -23.147 -57.820 -X0R H222 H H 0 4.903 -22.912 -58.952 -X0R H20 H H 0 5.120 -25.132 -59.653 -X0R H19 H H 0 6.449 -25.568 -57.404 -X0R H161 H H 0 6.568 -29.511 -58.497 -X0R H162 H H 0 7.455 -29.821 -57.225 -X0R H171 H H 0 9.405 -29.399 -58.592 -X0R H172 H H 0 8.435 -29.343 -59.846 -X0R H181 H H 0 9.320 -31.484 -59.723 -X0R H182 H H 0 7.773 -31.586 -59.379 -X0R H183 H H 0 8.850 -31.629 -58.213 -X0R H10 H H 0 8.406 -25.511 -54.888 -X0R H12 H H 0 9.921 -26.360 -58.538 -X0R H13 H H 0 11.026 -24.318 -58.565 -X0R H14 H H 0 10.833 -22.865 -56.769 -X0R H6 H H 0 10.916 -20.326 -53.018 -X0R H5 H H 0 10.638 -18.698 -51.377 -X0R H3 H H 0 7.119 -20.365 -50.293 +X0R BR BR BR BR 0 6.684 -18.348 -53.869 +X0R C28 C28 C CR6 0 6.142 -20.084 -54.414 +X0R C27 C27 C CR16 0 6.925 -20.788 -55.298 +X0R C26 C26 C CR16 0 6.523 -22.054 -55.689 +X0R C29 C29 C CR16 0 4.975 -20.612 -53.917 +X0R C30 C30 C CR16 0 4.586 -21.879 -54.319 +X0R C25 C25 C CR6 0 5.349 -22.614 -55.211 +X0R C24 C24 C CH2 0 4.917 -23.997 -55.638 +X0R S23 S23 S S2 0 3.730 -24.022 -57.019 +X0R C22 C22 C CH2 0 4.676 -23.622 -58.509 +X0R C20 C20 C CH1 0 5.184 -24.847 -59.293 +X0R C21 C21 C C 0 5.792 -24.402 -60.637 +X0R O2 O2 O O 0 6.961 -23.946 -60.634 +X0R O1 O1 O OC -1 5.068 -24.526 -61.652 +X0R N19 N19 N NH1 0 6.125 -25.647 -58.524 +X0R C19 C19 C C 0 6.447 -26.948 -58.745 +X0R O19 O19 O O 0 6.128 -27.491 -59.796 +X0R N15 N15 N NH0 0 7.109 -27.709 -57.688 +X0R C16 C16 C CH2 0 7.251 -29.171 -57.890 +X0R C17 C17 C CH2 0 8.542 -29.540 -58.619 +X0R C18 C18 C CH3 0 8.533 -30.902 -59.294 +X0R C15 C15 C C 0 7.731 -27.167 -56.522 +X0R O15 O15 O O 0 7.735 -27.775 -55.453 +X0R C11 C11 C CR6 0 8.633 -25.962 -56.580 +X0R C10 C10 C CR16 0 8.731 -25.108 -55.485 +X0R C12 C12 C CR16 0 9.458 -25.743 -57.678 +X0R C13 C13 C CR16 0 10.301 -24.648 -57.719 +X0R C14 C14 C CR16 0 10.364 -23.776 -56.649 +X0R C9 C9 C CR6 0 9.576 -23.998 -55.520 +X0R C8 C8 C CSP 0 9.615 -23.090 -54.405 +X0R C7 C7 C CSP 0 9.566 -22.290 -53.517 +X0R C1 C1 C CR6 0 9.435 -21.297 -52.496 +X0R C6 C6 C CR16 0 10.406 -20.308 -52.314 +X0R C5 C5 C CR16 0 10.251 -19.355 -51.327 +X0R C4 C4 C CR6 0 9.131 -19.401 -50.542 +X0R F4 F4 F F 0 8.982 -18.464 -49.572 +X0R C3 C3 C CR16 0 8.146 -20.346 -50.681 +X0R C2 C2 C CR6 0 8.319 -21.285 -51.670 +X0R F2 F2 F F 0 7.367 -22.231 -51.834 +X0R H27 H27 H H 0 7.721 -20.415 -55.630 +X0R H26 H26 H H 0 7.056 -22.541 -56.297 +X0R H29 H29 H H 0 4.448 -20.121 -53.313 +X0R H30 H30 H H 0 3.785 -22.247 -53.981 +X0R H241 H241 H H 0 4.504 -24.455 -54.872 +X0R H242 H242 H H 0 5.707 -24.517 -55.897 +X0R H221 H221 H H 0 5.441 -23.073 -58.253 +X0R H222 H222 H H 0 4.111 -23.084 -59.097 +X0R H20 H20 H H 0 4.396 -25.420 -59.494 +X0R H19 H19 H H 0 6.541 -25.222 -57.900 +X0R H161 H161 H H 0 6.494 -29.503 -58.391 +X0R H162 H162 H H 0 7.241 -29.622 -57.038 +X0R H171 H171 H H 0 9.280 -29.517 -57.977 +X0R H172 H172 H H 0 8.723 -28.858 -59.298 +X0R H181 H181 H H 0 9.397 -31.060 -59.719 +X0R H182 H182 H H 0 7.830 -30.927 -59.972 +X0R H183 H183 H H 0 8.367 -31.597 -58.629 +X0R H10 H10 H H 0 8.176 -25.247 -54.731 +X0R H12 H12 H H 0 9.419 -26.328 -58.416 +X0R H13 H13 H H 0 10.842 -24.498 -58.482 +X0R H14 H14 H H 0 10.945 -23.033 -56.681 +X0R H6 H6 H H 0 11.169 -20.293 -52.864 +X0R H5 H5 H H 0 10.901 -18.689 -51.196 +X0R H3 H3 H H 0 7.397 -20.353 -50.134 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +X0R BR Br(C[6a]C[6a]2) +X0R C28 C[6a](C[6a]C[6a]H)2(Br){1|C<3>,2|H<1>} +X0R C27 C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +X0R C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Br<1>,1|C<3>,1|H<1>} +X0R C29 C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +X0R C30 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Br<1>,1|C<3>,1|H<1>} +X0R C25 C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>} +X0R C24 C(C[6a]C[6a]2)(SC)(H)2 +X0R S23 S(CC[6a]HH)(CCHH) +X0R C22 C(CCHN)(SC)(H)2 +X0R C20 C(CHHS)(COO)(NCH)(H) +X0R C21 C(CCHN)(O)2 +X0R O2 O(CCO) +X0R O1 O(CCO) +X0R N19 N(CCCH)(CNO)(H) +X0R C19 C(NCC)(NCH)(O) +X0R O19 O(CNN) +X0R N15 N(CC[6a]O)(CCHH)(CNO) +X0R C16 C(CCHH)(NCC)(H)2 +X0R C17 C(CHHN)(CH3)(H)2 +X0R C18 C(CCHH)(H)3 +X0R C15 C(C[6a]C[6a]2)(NCC)(O) +X0R O15 O(CC[6a]N) +X0R C11 C[6a](C[6a]C[6a]H)2(CNO){1|C<2>,1|C<3>,1|H<1>} +X0R C10 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +X0R C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +X0R C13 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|C<3>} +X0R C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +X0R C9 C[6a](C[6a]C[6a]H)2(CC){1|H<1>,2|C<3>} +X0R C8 C(C[6a]C[6a]2)(CC[6a]) +X0R C7 C(C[6a]C[6a]2)(CC[6a]) +X0R C1 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CC){1|C<3>,2|H<1>} +X0R C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|F<1>} +X0R C5 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +X0R C4 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|F<1>,1|H<1>} +X0R F4 F(C[6a]C[6a]2) +X0R C3 C[6a](C[6a]C[6a]F)2(H){1|C<2>,1|C<3>,1|H<1>} +X0R C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|C<3>,1|F<1>,1|H<1>} +X0R F2 F(C[6a]C[6a]2) +X0R H27 H(C[6a]C[6a]2) +X0R H26 H(C[6a]C[6a]2) +X0R H29 H(C[6a]C[6a]2) +X0R H30 H(C[6a]C[6a]2) +X0R H241 H(CC[6a]HS) +X0R H242 H(CC[6a]HS) +X0R H221 H(CCHS) +X0R H222 H(CCHS) +X0R H20 H(CCCN) +X0R H19 H(NCC) +X0R H161 H(CCHN) +X0R H162 H(CCHN) +X0R H171 H(CCCH) +X0R H172 H(CCCH) +X0R H181 H(CCHH) +X0R H182 H(CCHH) +X0R H183 H(CCHH) +X0R H10 H(C[6a]C[6a]2) +X0R H12 H(C[6a]C[6a]2) +X0R H13 H(C[6a]C[6a]2) +X0R H14 H(C[6a]C[6a]2) +X0R H6 H(C[6a]C[6a]2) +X0R H5 H(C[6a]C[6a]2) +X0R H3 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -X0R BR C28 SINGLE n 1.899 0.0100 1.899 0.0100 -X0R C28 C27 DOUBLE y 1.374 0.0117 1.374 0.0117 -X0R C28 C29 SINGLE y 1.374 0.0117 1.374 0.0117 -X0R C27 C26 SINGLE y 1.384 0.0102 1.384 0.0102 -X0R C26 C25 DOUBLE y 1.389 0.0110 1.389 0.0110 -X0R C29 C30 DOUBLE y 1.384 0.0102 1.384 0.0102 -X0R C30 C25 SINGLE y 1.389 0.0110 1.389 0.0110 -X0R C25 C24 SINGLE n 1.507 0.0100 1.507 0.0100 -X0R C24 S23 SINGLE n 1.816 0.0123 1.816 0.0123 -X0R S23 C22 SINGLE n 1.805 0.0100 1.805 0.0100 -X0R C22 C20 SINGLE n 1.524 0.0100 1.524 0.0100 -X0R C20 C21 SINGLE n 1.539 0.0100 1.539 0.0100 -X0R C20 N19 SINGLE n 1.454 0.0100 1.454 0.0100 -X0R C21 O2 DOUBLE n 1.247 0.0187 1.247 0.0187 -X0R C21 O1 SINGLE n 1.247 0.0187 1.247 0.0187 -X0R N19 C19 SINGLE n 1.345 0.0100 1.345 0.0100 -X0R C19 O19 DOUBLE n 1.232 0.0144 1.232 0.0144 -X0R C19 N15 SINGLE n 1.399 0.0200 1.399 0.0200 -X0R N15 C16 SINGLE n 1.472 0.0122 1.472 0.0122 -X0R N15 C15 SINGLE n 1.382 0.0200 1.382 0.0200 -X0R C16 C17 SINGLE n 1.512 0.0200 1.512 0.0200 -X0R C17 C18 SINGLE n 1.514 0.0200 1.514 0.0200 -X0R C15 O15 DOUBLE n 1.228 0.0106 1.228 0.0106 -X0R C15 C11 SINGLE n 1.492 0.0109 1.492 0.0109 -X0R C11 C10 DOUBLE y 1.388 0.0100 1.388 0.0100 -X0R C11 C12 SINGLE y 1.389 0.0100 1.389 0.0100 -X0R C10 C9 SINGLE y 1.385 0.0196 1.385 0.0196 -X0R C12 C13 DOUBLE y 1.381 0.0104 1.381 0.0104 -X0R C13 C14 SINGLE y 1.377 0.0100 1.377 0.0100 -X0R C14 C9 DOUBLE y 1.398 0.0100 1.398 0.0100 -X0R C9 C8 SINGLE n 1.433 0.0189 1.433 0.0189 -X0R C8 C7 TRIPLE n 1.196 0.0181 1.196 0.0181 -X0R C7 C1 SINGLE n 1.437 0.0100 1.437 0.0100 -X0R C1 C6 DOUBLE y 1.393 0.0102 1.393 0.0102 -X0R C1 C2 SINGLE y 1.385 0.0100 1.385 0.0100 -X0R C6 C5 SINGLE y 1.374 0.0100 1.374 0.0100 -X0R C5 C4 DOUBLE y 1.367 0.0111 1.367 0.0111 -X0R C4 F4 SINGLE n 1.357 0.0100 1.357 0.0100 -X0R C4 C3 SINGLE y 1.371 0.0101 1.371 0.0101 -X0R C3 C2 DOUBLE y 1.380 0.0128 1.380 0.0128 -X0R C2 F2 SINGLE n 1.357 0.0120 1.357 0.0120 -X0R C27 H27 SINGLE n 1.082 0.0130 0.941 0.0144 -X0R C26 H26 SINGLE n 1.082 0.0130 0.943 0.0173 -X0R C29 H29 SINGLE n 1.082 0.0130 0.941 0.0144 -X0R C30 H30 SINGLE n 1.082 0.0130 0.943 0.0173 -X0R C24 H241 SINGLE n 1.089 0.0100 0.974 0.0200 -X0R C24 H242 SINGLE n 1.089 0.0100 0.974 0.0200 -X0R C22 H221 SINGLE n 1.089 0.0100 0.970 0.0100 -X0R C22 H222 SINGLE n 1.089 0.0100 0.970 0.0100 -X0R C20 H20 SINGLE n 1.089 0.0100 0.988 0.0192 -X0R N19 H19 SINGLE n 1.016 0.0100 0.873 0.0200 -X0R C16 H161 SINGLE n 1.089 0.0100 0.982 0.0143 -X0R C16 H162 SINGLE n 1.089 0.0100 0.982 0.0143 -X0R C17 H171 SINGLE n 1.089 0.0100 0.980 0.0144 -X0R C17 H172 SINGLE n 1.089 0.0100 0.980 0.0144 -X0R C18 H181 SINGLE n 1.089 0.0100 0.973 0.0157 -X0R C18 H182 SINGLE n 1.089 0.0100 0.973 0.0157 -X0R C18 H183 SINGLE n 1.089 0.0100 0.973 0.0157 -X0R C10 H10 SINGLE n 1.082 0.0130 0.948 0.0147 -X0R C12 H12 SINGLE n 1.082 0.0130 0.941 0.0168 -X0R C13 H13 SINGLE n 1.082 0.0130 0.945 0.0124 -X0R C14 H14 SINGLE n 1.082 0.0130 0.941 0.0168 -X0R C6 H6 SINGLE n 1.082 0.0130 0.941 0.0168 -X0R C5 H5 SINGLE n 1.082 0.0130 0.942 0.0100 -X0R C3 H3 SINGLE n 1.082 0.0130 0.943 0.0155 +X0R BR C28 SINGLE n 1.899 0.0100 1.899 0.0100 +X0R C28 C27 DOUBLE y 1.375 0.0141 1.375 0.0141 +X0R C28 C29 SINGLE y 1.375 0.0141 1.375 0.0141 +X0R C27 C26 SINGLE y 1.385 0.0121 1.385 0.0121 +X0R C26 C25 DOUBLE y 1.384 0.0124 1.384 0.0124 +X0R C29 C30 DOUBLE y 1.385 0.0121 1.385 0.0121 +X0R C30 C25 SINGLE y 1.384 0.0124 1.384 0.0124 +X0R C25 C24 SINGLE n 1.508 0.0100 1.508 0.0100 +X0R C24 S23 SINGLE n 1.820 0.0100 1.820 0.0100 +X0R S23 C22 SINGLE n 1.808 0.0100 1.808 0.0100 +X0R C22 C20 SINGLE n 1.535 0.0123 1.535 0.0123 +X0R C20 C21 SINGLE n 1.538 0.0100 1.538 0.0100 +X0R C20 N19 SINGLE n 1.450 0.0101 1.450 0.0101 +X0R C21 O2 DOUBLE n 1.252 0.0173 1.252 0.0173 +X0R C21 O1 SINGLE n 1.252 0.0173 1.252 0.0173 +X0R N19 C19 SINGLE n 1.350 0.0100 1.350 0.0100 +X0R C19 O19 DOUBLE n 1.221 0.0100 1.221 0.0100 +X0R C19 N15 SINGLE n 1.396 0.0200 1.396 0.0200 +X0R N15 C16 SINGLE n 1.472 0.0100 1.472 0.0100 +X0R N15 C15 SINGLE n 1.376 0.0200 1.376 0.0200 +X0R C16 C17 SINGLE n 1.513 0.0200 1.513 0.0200 +X0R C17 C18 SINGLE n 1.512 0.0200 1.512 0.0200 +X0R C15 O15 DOUBLE n 1.224 0.0139 1.224 0.0139 +X0R C15 C11 SINGLE n 1.499 0.0107 1.499 0.0107 +X0R C11 C10 DOUBLE y 1.390 0.0100 1.390 0.0100 +X0R C11 C12 SINGLE y 1.389 0.0100 1.389 0.0100 +X0R C10 C9 SINGLE y 1.396 0.0100 1.396 0.0100 +X0R C12 C13 DOUBLE y 1.382 0.0111 1.382 0.0111 +X0R C13 C14 SINGLE y 1.382 0.0121 1.382 0.0121 +X0R C14 C9 DOUBLE y 1.396 0.0100 1.396 0.0100 +X0R C9 C8 SINGLE n 1.438 0.0100 1.438 0.0100 +X0R C8 C7 TRIPLE n 1.196 0.0158 1.196 0.0158 +X0R C7 C1 SINGLE n 1.431 0.0100 1.431 0.0100 +X0R C1 C6 DOUBLE y 1.399 0.0100 1.399 0.0100 +X0R C1 C2 SINGLE y 1.388 0.0100 1.388 0.0100 +X0R C6 C5 SINGLE y 1.380 0.0100 1.380 0.0100 +X0R C5 C4 DOUBLE y 1.368 0.0119 1.368 0.0119 +X0R C4 F4 SINGLE n 1.357 0.0100 1.357 0.0100 +X0R C4 C3 SINGLE y 1.372 0.0100 1.372 0.0100 +X0R C3 C2 DOUBLE y 1.375 0.0100 1.375 0.0100 +X0R C2 F2 SINGLE n 1.352 0.0113 1.352 0.0113 +X0R C27 H27 SINGLE n 1.085 0.0150 0.940 0.0142 +X0R C26 H26 SINGLE n 1.085 0.0150 0.944 0.0143 +X0R C29 H29 SINGLE n 1.085 0.0150 0.940 0.0142 +X0R C30 H30 SINGLE n 1.085 0.0150 0.944 0.0143 +X0R C24 H241 SINGLE n 1.092 0.0100 0.982 0.0200 +X0R C24 H242 SINGLE n 1.092 0.0100 0.982 0.0200 +X0R C22 H221 SINGLE n 1.092 0.0100 0.977 0.0100 +X0R C22 H222 SINGLE n 1.092 0.0100 0.977 0.0100 +X0R C20 H20 SINGLE n 1.092 0.0100 0.995 0.0153 +X0R N19 H19 SINGLE n 1.013 0.0120 0.876 0.0200 +X0R C16 H161 SINGLE n 1.092 0.0100 0.965 0.0200 +X0R C16 H162 SINGLE n 1.092 0.0100 0.965 0.0200 +X0R C17 H171 SINGLE n 1.092 0.0100 0.979 0.0133 +X0R C17 H172 SINGLE n 1.092 0.0100 0.979 0.0133 +X0R C18 H181 SINGLE n 1.092 0.0100 0.976 0.0140 +X0R C18 H182 SINGLE n 1.092 0.0100 0.976 0.0140 +X0R C18 H183 SINGLE n 1.092 0.0100 0.976 0.0140 +X0R C10 H10 SINGLE n 1.085 0.0150 0.947 0.0149 +X0R C12 H12 SINGLE n 1.085 0.0150 0.942 0.0169 +X0R C13 H13 SINGLE n 1.085 0.0150 0.948 0.0134 +X0R C14 H14 SINGLE n 1.085 0.0150 0.943 0.0163 +X0R C6 H6 SINGLE n 1.085 0.0150 0.941 0.0200 +X0R C5 H5 SINGLE n 1.085 0.0150 0.940 0.0104 +X0R C3 H3 SINGLE n 1.085 0.0150 0.927 0.0200 loop_ _chem_comp_angle.comp_id @@ -166,114 +235,114 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -X0R BR C28 C27 119.330 1.50 -X0R BR C28 C29 119.330 1.50 -X0R C27 C28 C29 121.341 1.50 -X0R C28 C27 C26 118.949 1.50 -X0R C28 C27 H27 120.497 1.50 -X0R C26 C27 H27 120.553 1.50 -X0R C27 C26 C25 121.157 1.50 -X0R C27 C26 H26 119.365 1.50 -X0R C25 C26 H26 119.478 1.50 -X0R C28 C29 C30 118.949 1.50 -X0R C28 C29 H29 120.497 1.50 -X0R C30 C29 H29 120.553 1.50 -X0R C29 C30 C25 121.157 1.50 -X0R C29 C30 H30 119.365 1.50 -X0R C25 C30 H30 119.478 1.50 -X0R C26 C25 C30 118.457 1.50 -X0R C26 C25 C24 120.767 1.50 -X0R C30 C25 C24 120.767 1.50 -X0R C25 C24 S23 113.337 1.50 -X0R C25 C24 H241 109.511 1.50 -X0R C25 C24 H242 109.511 1.50 -X0R S23 C24 H241 108.734 1.50 -X0R S23 C24 H242 108.734 1.50 -X0R H241 C24 H242 108.075 1.50 -X0R C24 S23 C22 101.884 1.57 -X0R S23 C22 C20 112.239 3.00 -X0R S23 C22 H221 108.648 1.50 -X0R S23 C22 H222 108.648 1.50 -X0R C20 C22 H221 108.695 1.50 -X0R C20 C22 H222 108.695 1.50 -X0R H221 C22 H222 107.812 1.50 -X0R C22 C20 C21 110.594 1.50 -X0R C22 C20 N19 111.529 1.50 -X0R C22 C20 H20 107.802 1.50 -X0R C21 C20 N19 110.939 1.74 -X0R C21 C20 H20 108.169 1.50 -X0R N19 C20 H20 108.161 1.50 -X0R C20 C21 O2 117.226 1.56 -X0R C20 C21 O1 117.226 1.56 -X0R O2 C21 O1 125.548 1.50 -X0R C20 N19 C19 122.563 3.00 -X0R C20 N19 H19 118.841 1.92 -X0R C19 N19 H19 118.596 1.50 -X0R N19 C19 O19 121.998 1.50 -X0R N19 C19 N15 117.084 3.00 -X0R O19 C19 N15 120.918 1.50 -X0R C19 N15 C16 118.191 1.95 -X0R C19 N15 C15 123.618 2.04 -X0R C16 N15 C15 118.191 1.95 -X0R N15 C16 C17 111.308 2.28 -X0R N15 C16 H161 108.771 1.50 -X0R N15 C16 H162 108.771 1.50 -X0R C17 C16 H161 108.957 1.50 -X0R C17 C16 H162 108.957 1.50 -X0R H161 C16 H162 107.673 1.50 -X0R C16 C17 C18 111.688 1.50 -X0R C16 C17 H171 109.239 1.50 -X0R C16 C17 H172 109.239 1.50 -X0R C18 C17 H171 109.408 1.50 -X0R C18 C17 H172 109.408 1.50 -X0R H171 C17 H172 108.070 1.50 -X0R C17 C18 H181 109.531 1.50 -X0R C17 C18 H182 109.531 1.50 -X0R C17 C18 H183 109.531 1.50 -X0R H181 C18 H182 109.380 1.50 -X0R H181 C18 H183 109.380 1.50 -X0R H182 C18 H183 109.380 1.50 -X0R N15 C15 O15 121.323 1.50 -X0R N15 C15 C11 118.510 2.88 -X0R O15 C15 C11 120.167 1.60 -X0R C15 C11 C10 120.252 1.50 -X0R C15 C11 C12 120.175 1.94 -X0R C10 C11 C12 119.572 1.50 -X0R C11 C10 C9 120.413 1.50 -X0R C11 C10 H10 119.835 1.50 -X0R C9 C10 H10 119.752 1.50 -X0R C11 C12 C13 120.412 1.50 -X0R C11 C12 H12 119.868 1.50 -X0R C13 C12 H12 119.719 1.50 -X0R C12 C13 C14 120.238 1.50 -X0R C12 C13 H13 119.881 1.50 -X0R C14 C13 H13 119.881 1.50 -X0R C13 C14 C9 120.311 1.50 -X0R C13 C14 H14 119.816 1.50 -X0R C9 C14 H14 119.873 1.50 -X0R C10 C9 C14 119.054 1.50 -X0R C10 C9 C8 120.294 1.50 -X0R C14 C9 C8 120.653 1.50 -X0R C9 C8 C7 177.489 1.61 -X0R C8 C7 C1 180.000 3.00 -X0R C7 C1 C6 119.206 1.50 -X0R C7 C1 C2 120.461 1.50 -X0R C6 C1 C2 120.333 1.50 -X0R C1 C6 C5 120.286 1.50 -X0R C1 C6 H6 120.025 1.50 -X0R C5 C6 H6 119.689 1.50 -X0R C6 C5 C4 118.571 1.50 -X0R C6 C5 H5 120.785 1.50 -X0R C4 C5 H5 120.645 1.50 -X0R C5 C4 F4 118.544 1.50 -X0R C5 C4 C3 123.443 1.50 -X0R F4 C4 C3 118.005 1.50 -X0R C4 C3 C2 116.964 1.50 -X0R C4 C3 H3 121.660 1.50 -X0R C2 C3 H3 121.376 1.50 -X0R C1 C2 C3 120.404 1.50 -X0R C1 C2 F2 120.528 1.50 -X0R C3 C2 F2 119.068 1.50 +X0R BR C28 C27 119.305 1.50 +X0R BR C28 C29 119.305 1.50 +X0R C27 C28 C29 121.390 1.50 +X0R C28 C27 C26 119.004 1.50 +X0R C28 C27 H27 120.485 1.50 +X0R C26 C27 H27 120.511 1.50 +X0R C27 C26 C25 121.049 1.50 +X0R C27 C26 H26 119.429 1.50 +X0R C25 C26 H26 119.522 1.50 +X0R C28 C29 C30 119.004 1.50 +X0R C28 C29 H29 120.485 1.50 +X0R C30 C29 H29 120.511 1.50 +X0R C29 C30 C25 121.049 1.50 +X0R C29 C30 H30 119.429 1.50 +X0R C25 C30 H30 119.522 1.50 +X0R C26 C25 C30 118.504 1.50 +X0R C26 C25 C24 120.748 1.50 +X0R C30 C25 C24 120.748 1.50 +X0R C25 C24 S23 113.377 2.65 +X0R C25 C24 H241 109.457 1.50 +X0R C25 C24 H242 109.457 1.50 +X0R S23 C24 H241 108.732 1.50 +X0R S23 C24 H242 108.732 1.50 +X0R H241 C24 H242 108.038 1.50 +X0R C24 S23 C22 101.044 3.00 +X0R S23 C22 C20 114.092 1.50 +X0R S23 C22 H221 108.641 1.50 +X0R S23 C22 H222 108.641 1.50 +X0R C20 C22 H221 109.028 1.50 +X0R C20 C22 H222 109.028 1.50 +X0R H221 C22 H222 107.737 1.50 +X0R C22 C20 C21 110.585 1.50 +X0R C22 C20 N19 111.693 2.26 +X0R C22 C20 H20 107.948 1.50 +X0R C21 C20 N19 111.439 3.00 +X0R C21 C20 H20 108.015 1.50 +X0R N19 C20 H20 108.138 1.50 +X0R C20 C21 O2 117.277 3.00 +X0R C20 C21 O1 117.277 3.00 +X0R O2 C21 O1 125.447 1.50 +X0R C20 N19 C19 121.366 3.00 +X0R C20 N19 H19 119.397 3.00 +X0R C19 N19 H19 119.236 2.72 +X0R N19 C19 O19 123.118 2.12 +X0R N19 C19 N15 116.023 3.00 +X0R O19 C19 N15 120.859 2.06 +X0R C19 N15 C16 118.160 3.00 +X0R C19 N15 C15 123.602 3.00 +X0R C16 N15 C15 118.238 3.00 +X0R N15 C16 C17 112.329 2.16 +X0R N15 C16 H161 109.321 1.50 +X0R N15 C16 H162 109.321 1.50 +X0R C17 C16 H161 108.902 1.50 +X0R C17 C16 H162 108.902 1.50 +X0R H161 C16 H162 107.637 1.50 +X0R C16 C17 C18 112.094 3.00 +X0R C16 C17 H171 109.134 1.50 +X0R C16 C17 H172 109.134 1.50 +X0R C18 C17 H171 109.254 1.79 +X0R C18 C17 H172 109.254 1.79 +X0R H171 C17 H172 108.082 1.75 +X0R C17 C18 H181 109.502 1.50 +X0R C17 C18 H182 109.502 1.50 +X0R C17 C18 H183 109.502 1.50 +X0R H181 C18 H182 109.381 1.50 +X0R H181 C18 H183 109.381 1.50 +X0R H182 C18 H183 109.381 1.50 +X0R N15 C15 O15 120.817 3.00 +X0R N15 C15 C11 118.810 2.58 +X0R O15 C15 C11 120.373 3.00 +X0R C15 C11 C10 120.292 3.00 +X0R C15 C11 C12 120.256 3.00 +X0R C10 C11 C12 119.452 1.50 +X0R C11 C10 C9 120.609 1.50 +X0R C11 C10 H10 119.709 1.50 +X0R C9 C10 H10 119.682 1.50 +X0R C11 C12 C13 120.312 1.50 +X0R C11 C12 H12 119.913 1.50 +X0R C13 C12 H12 119.775 1.50 +X0R C12 C13 C14 120.211 1.50 +X0R C12 C13 H13 119.890 1.50 +X0R C14 C13 H13 119.890 1.50 +X0R C13 C14 C9 120.107 1.50 +X0R C13 C14 H14 119.926 1.50 +X0R C9 C14 H14 119.967 1.50 +X0R C10 C9 C14 119.319 1.50 +X0R C10 C9 C8 120.057 1.50 +X0R C14 C9 C8 120.625 1.50 +X0R C9 C8 C7 180.000 3.00 +X0R C8 C7 C1 180.000 3.00 +X0R C7 C1 C6 121.134 1.50 +X0R C7 C1 C2 120.281 1.50 +X0R C6 C1 C2 118.585 1.50 +X0R C1 C6 C5 120.303 1.50 +X0R C1 C6 H6 119.889 1.50 +X0R C5 C6 H6 119.808 1.50 +X0R C6 C5 C4 118.464 1.50 +X0R C6 C5 H5 120.829 1.50 +X0R C4 C5 H5 120.706 1.50 +X0R C5 C4 F4 118.629 1.50 +X0R C5 C4 C3 123.311 1.50 +X0R F4 C4 C3 118.061 1.50 +X0R C4 C3 C2 116.832 1.50 +X0R C4 C3 H3 121.699 1.50 +X0R C2 C3 H3 121.469 1.50 +X0R C1 C2 C3 122.505 1.50 +X0R C1 C2 F2 119.138 1.50 +X0R C3 C2 F2 118.357 1.50 loop_ _chem_comp_tor.comp_id @@ -285,40 +354,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -X0R sp2_sp3_7 O2 C21 C20 C22 0.000 10.0 6 -X0R sp2_sp3_13 C19 N19 C20 C22 0.000 10.0 6 -X0R sp2_sp2_3 O19 C19 N19 C20 0.000 5.0 2 -X0R sp2_sp2_5 N19 C19 N15 C16 180.000 5.0 2 -X0R sp2_sp3_20 C19 N15 C16 C17 120.000 10.0 6 -X0R sp2_sp2_12 O15 C15 N15 C19 180.000 5.0 2 -X0R sp3_sp3_16 N15 C16 C17 C18 180.000 10.0 3 -X0R sp3_sp3_25 C16 C17 C18 H181 180.000 10.0 3 -X0R const_42 C26 C27 C28 BR 180.000 10.0 2 -X0R const_63 BR C28 C29 C30 180.000 10.0 2 -X0R sp2_sp2_13 C10 C11 C15 N15 180.000 5.0 2 -X0R const_sp2_sp2_2 C9 C10 C11 C15 180.000 5.0 2 -X0R const_67 C15 C11 C12 C13 180.000 10.0 2 -X0R const_sp2_sp2_6 C11 C10 C9 C8 180.000 5.0 2 -X0R const_17 C11 C12 C13 C14 0.000 10.0 2 -X0R const_13 C12 C13 C14 C9 0.000 10.0 2 -X0R const_10 C13 C14 C9 C8 180.000 10.0 2 -X0R other_tor_1 C7 C8 C9 C10 90.000 10.0 1 -X0R other_tor_3 C1 C7 C8 C9 180.000 10.0 1 -X0R const_45 C25 C26 C27 C28 0.000 10.0 2 -X0R other_tor_4 C8 C7 C1 C6 90.000 10.0 1 -X0R const_23 C7 C1 C6 C5 180.000 10.0 2 -X0R const_72 C7 C1 C2 F2 0.000 10.0 2 -X0R const_25 C4 C5 C6 C1 0.000 10.0 2 -X0R const_31 F4 C4 C5 C6 180.000 10.0 2 -X0R const_34 C2 C3 C4 F4 180.000 10.0 2 -X0R const_39 F2 C2 C3 C4 180.000 10.0 2 -X0R const_51 C24 C25 C26 C27 180.000 10.0 2 -X0R const_57 C28 C29 C30 C25 0.000 10.0 2 -X0R const_55 C24 C25 C30 C29 180.000 10.0 2 -X0R sp2_sp3_2 C26 C25 C24 S23 -90.000 10.0 6 -X0R sp3_sp3_1 C25 C24 S23 C22 180.000 10.0 3 -X0R sp3_sp3_4 C20 C22 S23 C24 180.000 10.0 3 -X0R sp3_sp3_7 C21 C20 C22 S23 180.000 10.0 3 +X0R sp2_sp3_1 O2 C21 C20 C22 0.000 20.0 6 +X0R sp2_sp3_2 C19 N19 C20 C22 0.000 20.0 6 +X0R sp2_sp2_1 O19 C19 N19 C20 0.000 5.0 2 +X0R sp2_sp2_2 N19 C19 N15 C16 180.000 5.0 2 +X0R sp2_sp3_3 C19 N15 C16 C17 120.000 20.0 6 +X0R sp2_sp2_3 O15 C15 N15 C19 180.000 5.0 2 +X0R sp3_sp3_1 N15 C16 C17 C18 180.000 10.0 3 +X0R sp3_sp3_2 C16 C17 C18 H181 180.000 10.0 3 +X0R const_0 C26 C27 C28 BR 180.000 0.0 1 +X0R const_1 BR C28 C29 C30 180.000 0.0 1 +X0R sp2_sp2_4 C10 C11 C15 N15 180.000 5.0 2 +X0R const_2 C9 C10 C11 C15 180.000 0.0 1 +X0R const_3 C15 C11 C12 C13 180.000 0.0 1 +X0R const_4 C11 C10 C9 C8 180.000 0.0 1 +X0R const_5 C11 C12 C13 C14 0.000 0.0 1 +X0R const_6 C12 C13 C14 C9 0.000 0.0 1 +X0R const_7 C13 C14 C9 C8 180.000 0.0 1 +X0R const_8 C25 C26 C27 C28 0.000 0.0 1 +X0R const_9 C7 C1 C6 C5 180.000 0.0 1 +X0R const_10 C7 C1 C2 F2 0.000 0.0 1 +X0R const_11 C4 C5 C6 C1 0.000 0.0 1 +X0R const_12 F4 C4 C5 C6 180.000 0.0 1 +X0R const_13 C2 C3 C4 F4 180.000 0.0 1 +X0R const_14 F2 C2 C3 C4 180.000 0.0 1 +X0R const_15 C24 C25 C26 C27 180.000 0.0 1 +X0R const_16 C28 C29 C30 C25 0.000 0.0 1 +X0R const_17 C24 C25 C30 C29 180.000 0.0 1 +X0R sp2_sp3_4 C26 C25 C24 S23 -90.000 20.0 6 +X0R sp3_sp3_3 C25 C24 S23 C22 180.000 10.0 3 +X0R sp3_sp3_4 C20 C22 S23 C24 180.000 10.0 3 +X0R sp3_sp3_5 C21 C20 C22 S23 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -335,7 +401,7 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -X0R plan-1 BR 0.020 +X0R plan-1 BR 0.020 X0R plan-1 C24 0.020 X0R plan-1 C25 0.020 X0R plan-1 C26 0.020 @@ -353,28 +419,28 @@ X0R plan-2 C12 0.020 X0R plan-2 C13 0.020 X0R plan-2 C14 0.020 X0R plan-2 C15 0.020 -X0R plan-2 C8 0.020 -X0R plan-2 C9 0.020 +X0R plan-2 C8 0.020 +X0R plan-2 C9 0.020 X0R plan-2 H10 0.020 X0R plan-2 H12 0.020 X0R plan-2 H13 0.020 X0R plan-2 H14 0.020 -X0R plan-3 C1 0.020 -X0R plan-3 C2 0.020 -X0R plan-3 C3 0.020 -X0R plan-3 C4 0.020 -X0R plan-3 C5 0.020 -X0R plan-3 C6 0.020 -X0R plan-3 C7 0.020 -X0R plan-3 F2 0.020 -X0R plan-3 F4 0.020 -X0R plan-3 H3 0.020 -X0R plan-3 H5 0.020 -X0R plan-3 H6 0.020 +X0R plan-3 C1 0.020 +X0R plan-3 C2 0.020 +X0R plan-3 C3 0.020 +X0R plan-3 C4 0.020 +X0R plan-3 C5 0.020 +X0R plan-3 C6 0.020 +X0R plan-3 C7 0.020 +X0R plan-3 F2 0.020 +X0R plan-3 F4 0.020 +X0R plan-3 H3 0.020 +X0R plan-3 H5 0.020 +X0R plan-3 H6 0.020 X0R plan-4 C20 0.020 X0R plan-4 C21 0.020 -X0R plan-4 O1 0.020 -X0R plan-4 O2 0.020 +X0R plan-4 O1 0.020 +X0R plan-4 O2 0.020 X0R plan-5 C19 0.020 X0R plan-5 C20 0.020 X0R plan-5 H19 0.020 @@ -392,26 +458,50 @@ X0R plan-8 C15 0.020 X0R plan-8 N15 0.020 X0R plan-8 O15 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +X0R ring-1 C28 YES +X0R ring-1 C27 YES +X0R ring-1 C26 YES +X0R ring-1 C29 YES +X0R ring-1 C30 YES +X0R ring-1 C25 YES +X0R ring-2 C11 YES +X0R ring-2 C10 YES +X0R ring-2 C12 YES +X0R ring-2 C13 YES +X0R ring-2 C14 YES +X0R ring-2 C9 YES +X0R ring-3 C1 YES +X0R ring-3 C6 YES +X0R ring-3 C5 YES +X0R ring-3 C4 YES +X0R ring-3 C3 YES +X0R ring-3 C2 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -X0R SMILES ACDLabs 12.01 Brc1ccc(cc1)CSCC(C(=O)O)NC(=O)N(C(=O)c3cccc(C#Cc2ccc(F)cc2F)c3)CCC -X0R InChI InChI 1.03 InChI=1S/C29H25BrF2N2O4S/c1-2-14-34(29(38)33-26(28(36)37)18-39-17-20-7-11-23(30)12-8-20)27(35)22-5-3-4-19(15-22)6-9-21-10-13-24(31)16-25(21)32/h3-5,7-8,10-13,15-16,26H,2,14,17-18H2,1H3,(H,33,38)(H,36,37)/t26-/m0/s1 -X0R InChIKey InChI 1.03 WDPWVHPOPPOGPB-SANMLTNESA-N -X0R SMILES_CANONICAL CACTVS 3.385 CCCN(C(=O)N[C@@H](CSCc1ccc(Br)cc1)C(O)=O)C(=O)c2cccc(c2)C#Cc3ccc(F)cc3F -X0R SMILES CACTVS 3.385 CCCN(C(=O)N[CH](CSCc1ccc(Br)cc1)C(O)=O)C(=O)c2cccc(c2)C#Cc3ccc(F)cc3F -X0R SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 CCCN(C(=O)c1cccc(c1)C#Cc2ccc(cc2F)F)C(=O)N[C@@H](CSCc3ccc(cc3)Br)C(=O)O -X0R SMILES "OpenEye OEToolkits" 1.9.2 CCCN(C(=O)c1cccc(c1)C#Cc2ccc(cc2F)F)C(=O)NC(CSCc3ccc(cc3)Br)C(=O)O +X0R SMILES ACDLabs 12.01 "Brc1ccc(cc1)CSCC(C(=O)O)NC(=O)N(C(=O)c3cccc(C#Cc2ccc(F)cc2F)c3)CCC" +X0R InChI InChI 1.03 "InChI=1S/C29H25BrF2N2O4S/c1-2-14-34(29(38)33-26(28(36)37)18-39-17-20-7-11-23(30)12-8-20)27(35)22-5-3-4-19(15-22)6-9-21-10-13-24(31)16-25(21)32/h3-5,7-8,10-13,15-16,26H,2,14,17-18H2,1H3,(H,33,38)(H,36,37)/t26-/m0/s1" +X0R InChIKey InChI 1.03 WDPWVHPOPPOGPB-SANMLTNESA-N +X0R SMILES_CANONICAL CACTVS 3.385 "CCCN(C(=O)N[C@@H](CSCc1ccc(Br)cc1)C(O)=O)C(=O)c2cccc(c2)C#Cc3ccc(F)cc3F" +X0R SMILES CACTVS 3.385 "CCCN(C(=O)N[CH](CSCc1ccc(Br)cc1)C(O)=O)C(=O)c2cccc(c2)C#Cc3ccc(F)cc3F" +X0R SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCN(C(=O)c1cccc(c1)C#Cc2ccc(cc2F)F)C(=O)N[C@@H](CSCc3ccc(cc3)Br)C(=O)O" +X0R SMILES "OpenEye OEToolkits" 1.9.2 "CCCN(C(=O)c1cccc(c1)C#Cc2ccc(cc2F)F)C(=O)NC(CSCc3ccc(cc3)Br)C(=O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -X0R acedrg 243 "dictionary generator" -X0R acedrg_database 11 "data source" -X0R rdkit 2017.03.2 "Chemoinformatics tool" -X0R refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +X0R acedrg 326 "dictionary generator" +X0R acedrg_database 12 "data source" +X0R rdkit 2023.03.3 "Chemoinformatics tool" +X0R servalcat 0.4.120 'optimization tool' diff --git a/x/X2S.cif b/x/X2S.cif index 9608463ac..b965ad3e8 100644 --- a/x/X2S.cif +++ b/x/X2S.cif @@ -13,115 +13,166 @@ data_comp_X2S loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -X2S N N NSP 0 470.666 -22.450 124.214 -X2S C C CSP 0 470.100 -21.448 124.221 -X2S O O O2 0 466.610 -18.660 122.373 -X2S C1 C CR6 0 469.324 -20.234 124.271 -X2S C10 C CR16 0 464.870 -16.082 120.429 -X2S C11 C CR6 0 465.118 -17.221 121.196 -X2S C12 C CH2 0 462.936 -17.620 122.146 -X2S C13 C CH2 0 462.569 -18.532 123.286 -X2S C14 C CR16 0 463.388 -17.292 125.250 -X2S C15 C CR16 0 464.186 -17.096 126.315 -X2S C16 C CR6 0 465.191 -18.068 126.643 -X2S C17 C CR6 0 464.433 -19.383 124.690 -X2S C18 C CR16 0 468.334 -19.999 123.314 -X2S C2 C CR16 0 469.552 -19.287 125.269 -X2S C3 C CR6 0 468.793 -18.128 125.296 -X2S C4 C CR16 0 467.811 -17.896 124.347 -X2S C5 C CR6 0 467.585 -18.830 123.354 -X2S C6 C CR6 0 466.425 -17.498 121.626 -X2S C7 C CR16 0 467.446 -16.639 121.283 -X2S C8 C CR16 0 467.190 -15.494 120.524 -X2S C9 C CR6 0 465.904 -15.227 120.106 -X2S N1 N NR6 0 463.485 -18.395 124.439 -X2S N2 N NR6 0 465.234 -19.156 125.788 -X2S O1 O O2 0 465.641 -14.065 119.333 -X2S O2 O O 0 463.633 -12.706 119.184 -X2S O3 O O 0 465.713 -11.705 119.901 -X2S O4 O O2 0 464.139 -18.114 121.551 -X2S O5 O O 0 465.978 -18.005 127.588 -X2S O6 O O 0 464.568 -20.387 124.003 -X2S S S S3 0 464.831 -12.848 119.980 -X2S CL CL CL 0 469.072 -16.941 126.539 -X2S F1 F F 0 464.450 -13.118 121.462 -X2S H1 H H 0 463.996 -15.898 120.147 -X2S H2 H H 0 463.062 -16.698 122.485 -X2S H3 H H 0 462.206 -17.610 121.478 -X2S H4 H H 0 462.562 -19.461 122.965 -X2S H5 H H 0 461.657 -18.315 123.582 -X2S H6 H H 0 462.742 -16.649 125.052 -X2S H7 H H 0 464.087 -16.330 126.842 -X2S H8 H H 0 468.175 -20.633 122.638 -X2S H9 H H 0 470.213 -19.430 125.919 -X2S H10 H H 0 467.299 -17.100 124.375 -X2S H11 H H 0 468.326 -16.816 121.567 -X2S H12 H H 0 467.896 -14.912 120.301 -X2S H13 H H 0 465.846 -19.780 125.959 +X2S N N1 N NSP 0 -6.681 -2.038 2.723 +X2S C C1 C CSP 0 -5.938 -1.333 2.216 +X2S O O1 O O 0 -1.751 1.068 2.340 +X2S C1 C2 C CR6 0 -5.001 -0.446 1.574 +X2S C10 C3 C CR16 0 1.483 1.525 0.565 +X2S C11 C4 C CR6 0 0.220 0.995 0.833 +X2S C12 C5 C CH2 0 0.032 -0.649 -1.071 +X2S C13 C6 C CH2 0 0.910 -1.801 -0.634 +X2S C14 C7 C CR16 0 2.745 -2.038 -2.267 +X2S C15 C8 C CR16 0 3.375 -2.614 -3.284 +X2S C16 C9 C CR6 0 2.812 -3.773 -3.912 +X2S C17 C10 C CR6 0 0.939 -3.613 -2.317 +X2S C18 C11 C CR16 0 -3.821 -0.089 2.223 +X2S C2 C12 C CR16 0 -5.269 0.059 0.306 +X2S C3 C13 C CR6 0 -4.354 0.905 -0.282 +X2S C4 C14 C CR16 0 -3.182 1.262 0.347 +X2S C5 C15 C CR6 0 -2.915 0.766 1.616 +X2S C6 C16 C CR6 0 -0.500 1.529 1.913 +X2S C7 C17 C CR16 0 0.070 2.451 2.755 +X2S C8 C18 C CR16 0 1.321 2.990 2.466 +X2S C9 C19 C CR6 0 2.012 2.502 1.381 +X2S N1 N2 N NH0 0 1.557 -2.494 -1.767 +X2S N2 N3 N NH1 0 1.614 -4.189 -3.367 +X2S O1 O2 O O 0 3.268 2.933 1.002 +X2S O2 O3 O O 0 5.334 4.236 0.834 +X2S O3 O4 O O 0 4.549 3.632 2.973 +X2S O4 O5 O O 0 -0.431 0.012 0.122 +X2S O5 O6 O O 0 3.302 -4.393 -4.859 +X2S O6 O7 O O 0 -0.123 -4.063 -1.913 +X2S S S1 S S3 0 4.203 4.079 1.674 +X2S CL CL1 CL CL 0 -4.678 1.542 -1.869 +X2S F1 F1 F F 0 3.428 5.398 1.758 +X2S H1 H1 H H 0 1.975 1.209 -0.168 +X2S H2 H2 H H 0 0.538 -0.020 -1.639 +X2S H3 H3 H H 0 -0.742 -0.984 -1.587 +X2S H4 H4 H H 0 0.373 -2.436 -0.120 +X2S H5 H5 H H 0 1.604 -1.456 -0.035 +X2S H6 H6 H H 0 3.132 -1.284 -1.875 +X2S H7 H7 H H 0 4.190 -2.263 -3.591 +X2S H8 H8 H H 0 -3.637 -0.430 3.084 +X2S H9 H9 H H 0 -6.060 -0.170 -0.148 +X2S H10 H10 H H 0 -2.577 1.844 -0.076 +X2S H11 H11 H H 0 -0.428 2.794 3.483 +X2S H12 H12 H H 0 1.686 3.658 3.020 +X2S H13 H13 H H 0 1.237 -4.891 -3.721 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +X2S N N(CC[6a]) +X2S C C(C[6a]C[6a]2)(N) +X2S O O(C[6a]C[6a]2)2 +X2S C1 C[6a](C[6a]C[6a]H)2(CN){1|Cl<1>,1|C<3>,1|O<2>} +X2S C10 C[6a](C[6a]C[6a]O)2(H){1|C<3>,1|H<1>,1|O<2>} +X2S C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|H<1>,1|O<2>} +X2S C12 C(CN[6a]HH)(OC[6a])(H)2 +X2S C13 C(N[6a]C[6a]2)(CHHO)(H)2 +X2S C14 C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(H){1|N<3>,2|O<1>} +X2S C15 C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +X2S C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +X2S C17 C[6a](N[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|O<1>} +X2S C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +X2S C2 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,2|H<1>} +X2S C3 C[6a](C[6a]C[6a]H)2(Cl){1|C<2>,1|C<3>,1|O<2>} +X2S C4 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +X2S C5 C[6a](C[6a]C[6a]H)2(OC[6a]){1|Cl<1>,1|C<2>,1|C<3>} +X2S C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC[6a]){1|C<3>,2|H<1>} +X2S C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|O<2>} +X2S C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +X2S C9 C[6a](C[6a]C[6a]H)2(OS){1|C<3>,1|H<1>,1|O<2>} +X2S N1 N[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CCHH){1|C<3>,2|H<1>} +X2S N2 N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +X2S O1 O(C[6a]C[6a]2)(SFOO) +X2S O2 O(SFOO) +X2S O3 O(SFOO) +X2S O4 O(C[6a]C[6a]2)(CCHH) +X2S O5 O(C[6a]C[6a]N[6a]) +X2S O6 O(C[6a]N[6a]2) +X2S S S(OC[6a])(F)(O)2 +X2S CL Cl(C[6a]C[6a]2) +X2S F1 F(SO3) +X2S H1 H(C[6a]C[6a]2) +X2S H2 H(CCHO) +X2S H3 H(CCHO) +X2S H4 H(CN[6a]CH) +X2S H5 H(CN[6a]CH) +X2S H6 H(C[6a]C[6a]N[6a]) +X2S H7 H(C[6a]C[6a]2) +X2S H8 H(C[6a]C[6a]2) +X2S H9 H(C[6a]C[6a]2) +X2S H10 H(C[6a]C[6a]2) +X2S H11 H(C[6a]C[6a]2) +X2S H12 H(C[6a]C[6a]2) +X2S H13 H(N[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -X2S O3 S DOUBLE n 1.445 0.0158 1.445 0.0158 -X2S O1 S SINGLE n 1.597 0.0200 1.597 0.0200 -X2S O2 S DOUBLE n 1.445 0.0158 1.445 0.0158 -X2S C9 O1 SINGLE n 1.420 0.0157 1.420 0.0157 -X2S C8 C9 SINGLE y 1.375 0.0102 1.375 0.0102 -X2S C10 C9 DOUBLE y 1.377 0.0100 1.377 0.0100 -X2S C7 C8 DOUBLE y 1.393 0.0100 1.393 0.0100 -X2S C10 C11 SINGLE y 1.391 0.0100 1.391 0.0100 -X2S C17 O6 DOUBLE n 1.222 0.0104 1.222 0.0104 -X2S C6 C7 SINGLE y 1.372 0.0100 1.372 0.0100 -X2S C11 O4 SINGLE n 1.367 0.0100 1.367 0.0100 -X2S C11 C6 DOUBLE y 1.398 0.0100 1.398 0.0100 -X2S C12 O4 SINGLE n 1.427 0.0103 1.427 0.0103 -X2S O C6 SINGLE n 1.389 0.0100 1.389 0.0100 -X2S C17 N2 SINGLE y 1.373 0.0104 1.373 0.0104 -X2S C17 N1 SINGLE y 1.383 0.0100 1.383 0.0100 -X2S C12 C13 SINGLE n 1.504 0.0170 1.504 0.0170 -X2S C13 N1 SINGLE n 1.471 0.0138 1.471 0.0138 -X2S C16 N2 SINGLE y 1.381 0.0100 1.381 0.0100 -X2S C14 N1 SINGLE y 1.367 0.0110 1.367 0.0110 -X2S O C5 SINGLE n 1.390 0.0110 1.390 0.0110 -X2S C16 O5 DOUBLE n 1.231 0.0100 1.231 0.0100 -X2S C15 C16 SINGLE y 1.434 0.0100 1.434 0.0100 -X2S C14 C15 DOUBLE y 1.343 0.0119 1.343 0.0119 -X2S C4 C5 DOUBLE y 1.377 0.0108 1.377 0.0108 -X2S C3 C4 SINGLE y 1.381 0.0107 1.381 0.0107 -X2S C18 C5 SINGLE y 1.385 0.0100 1.385 0.0100 -X2S C3 CL SINGLE n 1.741 0.0100 1.741 0.0100 -X2S C2 C3 DOUBLE y 1.380 0.0117 1.380 0.0117 -X2S C1 C18 DOUBLE y 1.393 0.0100 1.393 0.0100 -X2S C1 C2 SINGLE y 1.391 0.0100 1.391 0.0100 -X2S C C1 SINGLE n 1.441 0.0104 1.441 0.0104 -X2S N C TRIPLE n 1.149 0.0200 1.149 0.0200 -X2S S F1 SINGLE n 1.552 0.0200 1.552 0.0200 -X2S C10 H1 SINGLE n 1.082 0.0130 0.936 0.0200 -X2S C12 H2 SINGLE n 1.089 0.0100 0.990 0.0100 -X2S C12 H3 SINGLE n 1.089 0.0100 0.990 0.0100 -X2S C13 H4 SINGLE n 1.089 0.0100 0.983 0.0100 -X2S C13 H5 SINGLE n 1.089 0.0100 0.983 0.0100 -X2S C14 H6 SINGLE n 1.082 0.0130 0.933 0.0100 -X2S C15 H7 SINGLE n 1.082 0.0130 0.935 0.0100 -X2S C18 H8 SINGLE n 1.082 0.0130 0.940 0.0117 -X2S C2 H9 SINGLE n 1.082 0.0130 0.938 0.0130 -X2S C4 H10 SINGLE n 1.082 0.0130 0.947 0.0100 -X2S C7 H11 SINGLE n 1.082 0.0130 0.942 0.0159 -X2S C8 H12 SINGLE n 1.082 0.0130 0.942 0.0174 -X2S N2 H13 SINGLE n 1.016 0.0100 0.889 0.0200 +X2S O3 S DOUBLE n 1.417 0.0200 1.417 0.0200 +X2S O1 S SINGLE n 1.615 0.0200 1.615 0.0200 +X2S O2 S DOUBLE n 1.417 0.0200 1.417 0.0200 +X2S C9 O1 SINGLE n 1.372 0.0143 1.372 0.0143 +X2S C8 C9 SINGLE y 1.375 0.0100 1.375 0.0100 +X2S C10 C9 DOUBLE y 1.379 0.0100 1.379 0.0100 +X2S C7 C8 DOUBLE y 1.394 0.0100 1.394 0.0100 +X2S C10 C11 SINGLE y 1.389 0.0100 1.389 0.0100 +X2S C17 O6 DOUBLE n 1.221 0.0110 1.221 0.0110 +X2S C6 C7 SINGLE y 1.373 0.0138 1.373 0.0138 +X2S C11 O4 SINGLE n 1.366 0.0103 1.366 0.0103 +X2S C11 C6 DOUBLE y 1.396 0.0100 1.396 0.0100 +X2S C12 O4 SINGLE n 1.431 0.0120 1.431 0.0120 +X2S O C6 SINGLE n 1.394 0.0100 1.394 0.0100 +X2S C17 N2 SINGLE y 1.375 0.0100 1.375 0.0100 +X2S C17 N1 SINGLE y 1.381 0.0163 1.381 0.0163 +X2S C12 C13 SINGLE n 1.508 0.0133 1.508 0.0133 +X2S C13 N1 SINGLE n 1.472 0.0100 1.472 0.0100 +X2S C16 N2 SINGLE y 1.382 0.0100 1.382 0.0100 +X2S C14 N1 SINGLE y 1.364 0.0100 1.364 0.0100 +X2S O C5 SINGLE n 1.391 0.0148 1.391 0.0148 +X2S C16 O5 DOUBLE n 1.233 0.0100 1.233 0.0100 +X2S C15 C16 SINGLE y 1.435 0.0100 1.435 0.0100 +X2S C14 C15 DOUBLE y 1.327 0.0100 1.327 0.0100 +X2S C4 C5 DOUBLE y 1.386 0.0100 1.386 0.0100 +X2S C3 C4 SINGLE y 1.379 0.0100 1.379 0.0100 +X2S C18 C5 SINGLE y 1.384 0.0100 1.384 0.0100 +X2S C3 CL SINGLE n 1.741 0.0122 1.741 0.0122 +X2S C2 C3 DOUBLE y 1.380 0.0100 1.380 0.0100 +X2S C1 C18 DOUBLE y 1.391 0.0115 1.391 0.0115 +X2S C1 C2 SINGLE y 1.391 0.0100 1.391 0.0100 +X2S C C1 SINGLE n 1.441 0.0105 1.441 0.0105 +X2S N C TRIPLE n 1.143 0.0104 1.143 0.0104 +X2S S F1 SINGLE n 1.533 0.0200 1.533 0.0200 +X2S C10 H1 SINGLE n 1.085 0.0150 0.939 0.0190 +X2S C12 H2 SINGLE n 1.092 0.0100 0.988 0.0100 +X2S C12 H3 SINGLE n 1.092 0.0100 0.988 0.0100 +X2S C13 H4 SINGLE n 1.092 0.0100 0.978 0.0135 +X2S C13 H5 SINGLE n 1.092 0.0100 0.978 0.0135 +X2S C14 H6 SINGLE n 1.085 0.0150 0.934 0.0100 +X2S C15 H7 SINGLE n 1.085 0.0150 0.939 0.0100 +X2S C18 H8 SINGLE n 1.085 0.0150 0.944 0.0200 +X2S C2 H9 SINGLE n 1.085 0.0150 0.940 0.0158 +X2S C4 H10 SINGLE n 1.085 0.0150 0.940 0.0142 +X2S C7 H11 SINGLE n 1.085 0.0150 0.946 0.0134 +X2S C8 H12 SINGLE n 1.085 0.0150 0.943 0.0190 +X2S N2 H13 SINGLE n 1.013 0.0120 0.872 0.0200 loop_ _chem_comp_angle.comp_id @@ -130,82 +181,82 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -X2S C1 C N 177.968 1.50 -X2S C6 O C5 115.723 3.00 -X2S C18 C1 C2 119.359 1.50 -X2S C18 C1 C 119.989 1.50 -X2S C2 C1 C 120.652 1.50 -X2S C9 C10 C11 119.897 1.50 -X2S C9 C10 H1 120.673 1.50 -X2S C11 C10 H1 119.430 1.50 -X2S C10 C11 O4 123.063 3.00 -X2S C10 C11 C6 119.999 1.50 -X2S O4 C11 C6 116.937 2.33 -X2S O4 C12 C13 107.560 1.73 -X2S O4 C12 H2 109.991 1.50 -X2S O4 C12 H3 109.991 1.50 -X2S C13 C12 H2 109.619 1.50 -X2S C13 C12 H3 109.619 1.50 -X2S H2 C12 H3 108.319 1.50 -X2S C12 C13 N1 112.567 1.89 -X2S C12 C13 H4 109.062 1.50 -X2S C12 C13 H5 109.062 1.50 -X2S N1 C13 H4 108.980 1.50 -X2S N1 C13 H5 108.980 1.50 -X2S H4 C13 H5 107.833 1.50 -X2S N1 C14 C15 122.666 1.50 -X2S N1 C14 H6 118.649 1.50 -X2S C15 C14 H6 118.685 1.50 -X2S C16 C15 C14 119.971 1.50 -X2S C16 C15 H7 119.958 1.50 -X2S C14 C15 H7 120.072 1.50 -X2S N2 C16 O5 119.489 1.50 -X2S N2 C16 C15 114.483 1.50 -X2S O5 C16 C15 126.028 1.50 -X2S O6 C17 N2 122.187 1.50 -X2S O6 C17 N1 122.932 1.50 -X2S N2 C17 N1 114.881 1.50 -X2S C5 C18 C1 120.125 1.50 -X2S C5 C18 H8 119.808 1.50 -X2S C1 C18 H8 120.067 1.50 -X2S C3 C2 C1 119.541 1.50 -X2S C3 C2 H9 120.009 1.50 -X2S C1 C2 H9 120.450 1.50 -X2S C4 C3 CL 119.177 1.50 -X2S C4 C3 C2 121.078 1.50 -X2S CL C3 C2 119.745 1.50 -X2S C5 C4 C3 119.681 1.50 -X2S C5 C4 H10 119.975 1.50 -X2S C3 C4 H10 120.344 1.50 -X2S O C5 C4 120.425 3.00 -X2S O C5 C18 119.360 3.00 -X2S C4 C5 C18 120.215 1.50 -X2S C7 C6 C11 119.999 1.50 -X2S C7 C6 O 122.293 2.43 -X2S C11 C6 O 117.707 2.02 -X2S C8 C7 C6 120.322 1.50 -X2S C8 C7 H11 119.781 1.50 -X2S C6 C7 H11 119.897 1.50 -X2S C9 C8 C7 119.292 1.50 -X2S C9 C8 H12 120.711 1.50 -X2S C7 C8 H12 119.998 1.50 -X2S O1 C9 C8 119.755 1.80 -X2S O1 C9 C10 119.755 1.80 -X2S C8 C9 C10 120.490 1.50 -X2S C17 N1 C13 118.165 1.50 -X2S C17 N1 C14 121.057 1.50 -X2S C13 N1 C14 120.778 1.50 -X2S C17 N2 C16 126.946 1.50 -X2S C17 N2 H13 115.970 1.50 -X2S C16 N2 H13 117.080 1.73 -X2S S O1 C9 119.564 1.78 -X2S C11 O4 C12 117.255 1.53 -X2S O3 S O1 103.826 2.59 -X2S O3 S O2 112.844 1.54 -X2S O3 S F1 109.270 1.50 -X2S O1 S O2 103.826 2.59 -X2S O1 S F1 109.471 3.00 -X2S O2 S F1 109.270 1.50 +X2S C1 C N 180.000 3.00 +X2S C6 O C5 116.493 3.00 +X2S C18 C1 C2 119.204 1.50 +X2S C18 C1 C 120.249 1.50 +X2S C2 C1 C 120.547 1.50 +X2S C9 C10 C11 119.249 1.50 +X2S C9 C10 H1 121.017 1.50 +X2S C11 C10 H1 119.733 1.50 +X2S C10 C11 O4 123.582 3.00 +X2S C10 C11 C6 119.412 1.50 +X2S O4 C11 C6 117.006 1.50 +X2S O4 C12 C13 106.136 1.50 +X2S O4 C12 H2 109.849 1.50 +X2S O4 C12 H3 109.849 1.50 +X2S C13 C12 H2 110.465 1.50 +X2S C13 C12 H3 110.465 1.50 +X2S H2 C12 H3 108.657 1.50 +X2S C12 C13 N1 112.456 2.03 +X2S C12 C13 H4 109.172 1.50 +X2S C12 C13 H5 109.172 1.50 +X2S N1 C13 H4 108.972 1.50 +X2S N1 C13 H5 108.972 1.50 +X2S H4 C13 H5 107.892 1.50 +X2S N1 C14 C15 122.741 1.50 +X2S N1 C14 H6 118.629 1.50 +X2S C15 C14 H6 118.630 1.50 +X2S C16 C15 C14 119.994 1.50 +X2S C16 C15 H7 119.928 1.50 +X2S C14 C15 H7 120.078 1.50 +X2S N2 C16 O5 119.668 1.50 +X2S N2 C16 C15 114.496 1.50 +X2S O5 C16 C15 125.836 1.50 +X2S O6 C17 N2 122.243 1.50 +X2S O6 C17 N1 122.959 1.50 +X2S N2 C17 N1 114.799 1.50 +X2S C5 C18 C1 119.801 1.50 +X2S C5 C18 H8 120.053 1.50 +X2S C1 C18 H8 120.145 1.50 +X2S C3 C2 C1 119.127 1.50 +X2S C3 C2 H9 120.062 1.50 +X2S C1 C2 H9 120.810 1.50 +X2S C4 C3 CL 118.443 1.50 +X2S C4 C3 C2 122.488 1.50 +X2S CL C3 C2 119.069 1.50 +X2S C5 C4 C3 119.343 1.50 +X2S C5 C4 H10 120.455 1.50 +X2S C3 C4 H10 120.202 1.50 +X2S O C5 C4 120.159 3.00 +X2S O C5 C18 119.806 3.00 +X2S C4 C5 C18 120.036 1.50 +X2S C7 C6 C11 120.770 1.50 +X2S C7 C6 O 121.618 3.00 +X2S C11 C6 O 117.612 3.00 +X2S C8 C7 C6 119.688 1.50 +X2S C8 C7 H11 120.048 1.50 +X2S C6 C7 H11 120.265 1.50 +X2S C9 C8 C7 118.622 1.50 +X2S C9 C8 H12 121.065 1.50 +X2S C7 C8 H12 120.312 1.50 +X2S O1 C9 C8 118.871 3.00 +X2S O1 C9 C10 118.871 3.00 +X2S C8 C9 C10 122.259 1.50 +X2S C17 N1 C13 118.246 1.50 +X2S C17 N1 C14 121.008 1.50 +X2S C13 N1 C14 120.745 1.50 +X2S C17 N2 C16 126.957 1.50 +X2S C17 N2 H13 115.864 2.73 +X2S C16 N2 H13 117.183 3.00 +X2S S O1 C9 119.771 3.00 +X2S C11 O4 C12 117.353 2.02 +X2S O3 S O1 107.053 3.00 +X2S O3 S O2 112.558 3.00 +X2S O3 S F1 109.967 3.00 +X2S O1 S O2 107.053 3.00 +X2S O1 S F1 109.471 3.00 +X2S O2 S F1 109.967 3.00 loop_ _chem_comp_tor.comp_id @@ -217,33 +268,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -X2S const_35 O5 C16 N2 C17 180.000 10.0 2 -X2S const_28 O6 C17 N1 C13 0.000 10.0 2 -X2S const_31 O6 C17 N2 C16 180.000 10.0 2 -X2S const_46 C1 C18 C5 O 180.000 10.0 2 -X2S const_58 C1 C2 C3 CL 180.000 10.0 2 -X2S const_55 CL C3 C4 C5 180.000 10.0 2 -X2S const_50 C3 C4 C5 O 180.000 10.0 2 -X2S const_15 O C6 C7 C8 180.000 10.0 2 -X2S const_sp2_sp2_9 C6 C7 C8 C9 0.000 5.0 2 -X2S const_sp2_sp2_6 C7 C8 C9 O1 180.000 5.0 2 -X2S other_tor_1 N C C1 C18 90.000 10.0 1 -X2S sp2_sp2_1 C8 C9 O1 S 180.000 5.0 2 -X2S sp3_sp3_1 O3 S O1 C9 90.000 10.0 3 -X2S sp2_sp2_7 C4 C5 O C6 180.000 5.0 2 -X2S sp2_sp2_5 C7 C6 O C5 180.000 5.0 2 -X2S const_43 C C1 C18 C5 180.000 10.0 2 -X2S const_71 C C1 C2 C3 180.000 10.0 2 -X2S const_sp2_sp2_2 C11 C10 C9 O1 180.000 5.0 2 -X2S const_62 C9 C10 C11 O4 180.000 10.0 2 -X2S const_20 O4 C11 C6 O 0.000 10.0 2 -X2S sp2_sp2_3 C10 C11 O4 C12 180.000 5.0 2 -X2S sp3_sp3_4 C13 C12 O4 C11 180.000 10.0 3 -X2S sp3_sp3_7 O4 C12 C13 N1 180.000 10.0 3 -X2S sp2_sp3_2 C17 N1 C13 C12 -90.000 10.0 6 -X2S const_22 C15 C14 N1 C13 180.000 10.0 2 -X2S const_65 N1 C14 C15 C16 0.000 10.0 2 -X2S const_38 C14 C15 C16 O5 180.000 10.0 2 +X2S const_0 O5 C16 N2 C17 180.000 0.0 1 +X2S const_1 O6 C17 N1 C13 0.000 0.0 1 +X2S const_2 O6 C17 N2 C16 180.000 0.0 1 +X2S const_3 C1 C18 C5 O 180.000 0.0 1 +X2S const_4 C1 C2 C3 CL 180.000 0.0 1 +X2S const_5 CL C3 C4 C5 180.000 0.0 1 +X2S const_6 C3 C4 C5 O 180.000 0.0 1 +X2S const_7 O C6 C7 C8 180.000 0.0 1 +X2S const_8 C6 C7 C8 C9 0.000 0.0 1 +X2S const_9 C7 C8 C9 O1 180.000 0.0 1 +X2S sp2_sp2_1 C8 C9 O1 S 180.000 5.0 2 +X2S sp2_sp3_1 O3 S O1 C9 90.000 20.0 3 +X2S sp2_sp2_2 C4 C5 O C6 180.000 5.0 2 +X2S sp2_sp2_3 C7 C6 O C5 180.000 5.0 2 +X2S const_10 C C1 C18 C5 180.000 0.0 1 +X2S const_11 C C1 C2 C3 180.000 0.0 1 +X2S const_12 C11 C10 C9 O1 180.000 0.0 1 +X2S const_13 C9 C10 C11 O4 180.000 0.0 1 +X2S const_14 O4 C11 C6 O 0.000 0.0 1 +X2S sp2_sp2_4 C10 C11 O4 C12 180.000 5.0 2 +X2S sp2_sp3_2 C13 C12 O4 C11 180.000 20.0 3 +X2S sp3_sp3_1 O4 C12 C13 N1 180.000 10.0 3 +X2S sp2_sp3_3 C17 N1 C13 C12 -90.000 20.0 6 +X2S const_15 C15 C14 N1 C13 180.000 0.0 1 +X2S const_16 N1 C14 C15 C16 0.000 0.0 1 +X2S const_17 C14 C15 C16 O5 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -266,36 +316,60 @@ X2S plan-1 C15 0.020 X2S plan-1 C16 0.020 X2S plan-1 C17 0.020 X2S plan-1 H13 0.020 -X2S plan-1 H6 0.020 -X2S plan-1 H7 0.020 -X2S plan-1 N1 0.020 -X2S plan-1 N2 0.020 -X2S plan-1 O5 0.020 -X2S plan-1 O6 0.020 -X2S plan-2 C 0.020 -X2S plan-2 C1 0.020 +X2S plan-1 H6 0.020 +X2S plan-1 H7 0.020 +X2S plan-1 N1 0.020 +X2S plan-1 N2 0.020 +X2S plan-1 O5 0.020 +X2S plan-1 O6 0.020 +X2S plan-2 C 0.020 +X2S plan-2 C1 0.020 X2S plan-2 C18 0.020 -X2S plan-2 C2 0.020 -X2S plan-2 C3 0.020 -X2S plan-2 C4 0.020 -X2S plan-2 C5 0.020 -X2S plan-2 CL 0.020 +X2S plan-2 C2 0.020 +X2S plan-2 C3 0.020 +X2S plan-2 C4 0.020 +X2S plan-2 C5 0.020 +X2S plan-2 CL 0.020 X2S plan-2 H10 0.020 -X2S plan-2 H8 0.020 -X2S plan-2 H9 0.020 -X2S plan-2 O 0.020 +X2S plan-2 H8 0.020 +X2S plan-2 H9 0.020 +X2S plan-2 O 0.020 X2S plan-3 C10 0.020 X2S plan-3 C11 0.020 -X2S plan-3 C6 0.020 -X2S plan-3 C7 0.020 -X2S plan-3 C8 0.020 -X2S plan-3 C9 0.020 -X2S plan-3 H1 0.020 +X2S plan-3 C6 0.020 +X2S plan-3 C7 0.020 +X2S plan-3 C8 0.020 +X2S plan-3 C9 0.020 +X2S plan-3 H1 0.020 X2S plan-3 H11 0.020 X2S plan-3 H12 0.020 -X2S plan-3 O 0.020 -X2S plan-3 O1 0.020 -X2S plan-3 O4 0.020 +X2S plan-3 O 0.020 +X2S plan-3 O1 0.020 +X2S plan-3 O4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +X2S ring-1 C14 YES +X2S ring-1 C15 YES +X2S ring-1 C16 YES +X2S ring-1 C17 YES +X2S ring-1 N1 YES +X2S ring-1 N2 YES +X2S ring-2 C1 YES +X2S ring-2 C18 YES +X2S ring-2 C2 YES +X2S ring-2 C3 YES +X2S ring-2 C4 YES +X2S ring-2 C5 YES +X2S ring-3 C10 YES +X2S ring-3 C11 YES +X2S ring-3 C6 YES +X2S ring-3 C7 YES +X2S ring-3 C8 YES +X2S ring-3 C9 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -303,20 +377,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -X2S SMILES ACDLabs 12.01 N#Cc3cc(Oc1c(cc(cc1)OS(=O)(=O)F)OCCN2C=CC(=O)NC2=O)cc(c3)Cl -X2S InChI InChI 1.03 InChI=1S/C19H13ClFN3O7S/c20-13-7-12(11-22)8-15(9-13)30-16-2-1-14(31-32(21,27)28)10-17(16)29-6-5-24-4-3-18(25)23-19(24)26/h1-4,7-10H,5-6H2,(H,23,25,26) -X2S InChIKey InChI 1.03 RUICQBSNQUGNNJ-UHFFFAOYSA-N -X2S SMILES_CANONICAL CACTVS 3.385 F[S](=O)(=O)Oc1ccc(Oc2cc(Cl)cc(c2)C#N)c(OCCN3C=CC(=O)NC3=O)c1 -X2S SMILES CACTVS 3.385 F[S](=O)(=O)Oc1ccc(Oc2cc(Cl)cc(c2)C#N)c(OCCN3C=CC(=O)NC3=O)c1 -X2S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(c(cc1OS(=O)(=O)F)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)Cl)C#N -X2S SMILES "OpenEye OEToolkits" 2.0.7 c1cc(c(cc1OS(=O)(=O)F)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)Cl)C#N +X2S SMILES ACDLabs 12.01 "N#Cc3cc(Oc1c(cc(cc1)OS(=O)(=O)F)OCCN2C=CC(=O)NC2=O)cc(c3)Cl" +X2S InChI InChI 1.03 "InChI=1S/C19H13ClFN3O7S/c20-13-7-12(11-22)8-15(9-13)30-16-2-1-14(31-32(21,27)28)10-17(16)29-6-5-24-4-3-18(25)23-19(24)26/h1-4,7-10H,5-6H2,(H,23,25,26)" +X2S InChIKey InChI 1.03 RUICQBSNQUGNNJ-UHFFFAOYSA-N +X2S SMILES_CANONICAL CACTVS 3.385 "F[S](=O)(=O)Oc1ccc(Oc2cc(Cl)cc(c2)C#N)c(OCCN3C=CC(=O)NC3=O)c1" +X2S SMILES CACTVS 3.385 "F[S](=O)(=O)Oc1ccc(Oc2cc(Cl)cc(c2)C#N)c(OCCN3C=CC(=O)NC3=O)c1" +X2S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1OS(=O)(=O)F)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)Cl)C#N" +X2S SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1OS(=O)(=O)F)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)Cl)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -X2S acedrg 243 "dictionary generator" -X2S acedrg_database 11 "data source" -X2S rdkit 2017.03.2 "Chemoinformatics tool" -X2S refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +X2S acedrg 326 "dictionary generator" +X2S acedrg_database 12 "data source" +X2S rdkit 2023.03.3 "Chemoinformatics tool" +X2S servalcat 0.4.120 'optimization tool' diff --git a/x/X2V.cif b/x/X2V.cif index 9ad99d138..7b3687da5 100644 --- a/x/X2V.cif +++ b/x/X2V.cif @@ -13,128 +13,185 @@ data_comp_X2V loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -X2V C1 C CR6 0 472.394 -17.471 128.322 -X2V C2 C CR16 0 472.359 -18.278 127.173 -X2V C4 C CR66 0 472.432 -16.318 125.740 -X2V O5 O O 0 471.348 -21.355 125.857 -X2V C7 C CR16 0 472.658 -16.099 121.045 -X2V C8 C CR16 0 472.143 -15.746 119.796 -X2V C10 C CR16 0 469.944 -15.631 120.747 -X2V C11 C CR6 0 470.449 -15.992 121.999 -X2V C12 C CH2 0 468.354 -16.589 123.105 -X2V C14 C CR16 0 468.738 -19.170 124.810 -X2V C16 C CR6 0 470.631 -20.607 125.192 -X2V C17 C CR6 0 470.288 -19.504 123.004 -X2V C20 C CR16 0 472.522 -14.086 126.732 -X2V C21 C CR66 0 472.468 -15.492 126.899 -X2V C22 C CR16 0 472.448 -16.097 128.183 -X2V N N NSP 0 472.372 -18.595 130.656 -X2V C C CSP 0 472.374 -18.069 129.632 -X2V O O O2 0 472.414 -16.576 123.356 -X2V C13 C CH2 0 468.311 -18.034 122.667 -X2V C15 C CR16 0 469.427 -19.969 125.646 -X2V C18 C CR16 0 472.507 -14.348 124.336 -X2V C19 C CR16 0 472.540 -13.538 125.487 -X2V C3 C CR16 0 472.377 -17.728 125.917 -X2V C5 C CR6 0 472.450 -15.705 124.449 -X2V C6 C CR6 0 471.830 -16.215 122.137 -X2V C9 C CR6 0 470.790 -15.518 119.660 -X2V F F F 0 469.216 -15.889 116.114 -X2V N1 N NR6 0 469.133 -18.923 123.520 -X2V N2 N NR6 0 470.972 -20.317 123.882 -X2V O1 O O2 0 470.269 -15.157 118.386 -X2V O2 O O 0 467.898 -15.602 118.162 -X2V O3 O O 0 469.452 -17.447 117.994 -X2V O4 O O2 0 469.710 -16.131 123.149 -X2V O6 O O 0 470.690 -19.323 121.863 -X2V S S S3 0 469.169 -16.069 117.656 -X2V H1 H H 0 472.322 -19.218 127.265 -X2V H2 H H 0 473.582 -16.257 121.140 -X2V H3 H H 0 472.719 -15.667 119.056 -X2V H4 H H 0 469.030 -15.473 120.646 -X2V H5 H H 0 467.950 -16.510 124.006 -X2V H6 H H 0 467.819 -16.035 122.484 -X2V H7 H H 0 467.957 -18.766 125.123 -X2V H8 H H 0 472.547 -13.527 127.492 -X2V H9 H H 0 472.471 -15.548 128.952 -X2V H10 H H 0 468.600 -18.098 121.731 -X2V H11 H H 0 467.379 -18.343 122.706 -X2V H12 H H 0 469.123 -20.110 126.519 -X2V H13 H H 0 472.521 -13.941 123.487 -X2V H14 H H 0 472.577 -12.603 125.390 -X2V H15 H H 0 472.354 -18.296 125.167 -X2V H16 H H 0 471.714 -20.693 123.565 +X2V C1 C1 C CR6 0 473.126 -17.767 127.834 +X2V C2 C2 C CR16 0 473.341 -18.426 126.601 +X2V C4 C3 C CR66 0 472.632 -16.445 125.409 +X2V O5 O1 O O 0 470.747 -20.727 126.848 +X2V C7 C4 C CR16 0 472.696 -16.429 120.678 +X2V C8 C5 C CR16 0 472.142 -16.363 119.402 +X2V C10 C6 C CR16 0 469.949 -16.230 120.382 +X2V C11 C7 C CR6 0 470.498 -16.259 121.665 +X2V C12 C8 C CH2 0 468.391 -16.299 123.057 +X2V C14 C9 C CR16 0 468.330 -18.558 125.423 +X2V C16 C10 C CR6 0 470.095 -20.045 126.054 +X2V C17 C11 C CR6 0 469.839 -19.304 123.716 +X2V C20 C12 C CR16 0 471.951 -14.456 126.658 +X2V C21 C13 C CR66 0 472.420 -15.790 126.651 +X2V C22 C14 C CR16 0 472.680 -16.475 127.858 +X2V N N1 N NSP 0 473.591 -19.024 130.045 +X2V C C15 C CSP 0 473.386 -18.468 129.068 +X2V O O2 O O 0 472.565 -16.412 123.016 +X2V C13 C16 C CH2 0 467.997 -17.761 123.109 +X2V C15 C17 C CR16 0 468.947 -19.248 126.374 +X2V C18 C18 C CR16 0 471.889 -14.449 124.264 +X2V C19 C19 C CR16 0 471.697 -13.807 125.495 +X2V C3 C20 C CR16 0 473.103 -17.783 125.420 +X2V C5 C21 C CR6 0 472.368 -15.717 124.232 +X2V C6 C22 C CR6 0 471.894 -16.305 121.786 +X2V C9 C23 C CR6 0 470.777 -16.274 119.278 +X2V F F1 F F 0 468.853 -16.119 115.865 +X2V N1 N2 N NH0 0 468.736 -18.553 124.117 +X2V N2 N3 N NH1 0 470.458 -20.008 124.723 +X2V O1 O3 O O 0 470.330 -16.242 117.971 +X2V O2 O4 O O 0 468.270 -14.903 117.866 +X2V O3 O5 O O 0 468.093 -17.258 117.852 +X2V O4 O6 O O 0 469.816 -16.243 122.860 +X2V O6 O7 O O 0 470.249 -19.342 122.566 +X2V S S1 S S3 0 468.813 -16.125 117.397 +X2V H1 H1 H H 0 473.653 -19.317 126.591 +X2V H2 H2 H H 0 473.636 -16.463 120.778 +X2V H3 H3 H H 0 472.697 -16.395 118.641 +X2V H4 H4 H H 0 469.021 -16.167 120.277 +X2V H5 H5 H H 0 468.157 -15.852 123.906 +X2V H6 H6 H H 0 467.921 -15.837 122.322 +X2V H7 H7 H H 0 467.586 -18.045 125.658 +X2V H8 H8 H H 0 471.807 -14.017 127.481 +X2V H9 H9 H H 0 472.532 -16.038 128.681 +X2V H10 H10 H H 0 468.127 -18.154 122.224 +X2V H11 H11 H H 0 467.041 -17.816 123.309 +X2V H12 H12 H H 0 468.631 -19.216 127.258 +X2V H13 H13 H H 0 471.722 -13.983 123.462 +X2V H14 H14 H H 0 471.383 -12.920 125.511 +X2V H15 H15 H H 0 473.253 -18.240 124.609 +X2V H16 H16 H H 0 471.152 -20.480 124.486 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +X2V C1 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CN){1|H<1>,2|C<3>} +X2V C2 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +X2V C4 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]O){2|C<3>,4|H<1>} +X2V O5 O(C[6a]C[6a]N[6a]) +X2V C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|O<2>} +X2V C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +X2V C10 C[6a](C[6a]C[6a]O)2(H){1|C<3>,1|H<1>,1|O<2>} +X2V C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|H<1>,1|O<2>} +X2V C12 C(CN[6a]HH)(OC[6a])(H)2 +X2V C14 C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(H){1|N<3>,2|O<1>} +X2V C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +X2V C17 C[6a](N[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|O<1>} +X2V C20 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +X2V C21 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{1|C<2>,1|O<2>,2|C<3>,2|H<1>} +X2V C22 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +X2V N N(CC[6a]) +X2V C C(C[6a]C[6a]2)(N) +X2V O O(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2) +X2V C13 C(N[6a]C[6a]2)(CHHO)(H)2 +X2V C15 C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +X2V C18 C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +X2V C19 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|O<2>,2|C<3>} +X2V C3 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|O<2>,3|C<3>} +X2V C5 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(OC[6a]){2|H<1>,3|C<3>} +X2V C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC[6a]){1|C<3>,2|H<1>} +X2V C9 C[6a](C[6a]C[6a]H)2(OS){1|C<3>,1|H<1>,1|O<2>} +X2V F F(SO3) +X2V N1 N[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CCHH){1|C<3>,2|H<1>} +X2V N2 N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +X2V O1 O(C[6a]C[6a]2)(SFOO) +X2V O2 O(SFOO) +X2V O3 O(SFOO) +X2V O4 O(C[6a]C[6a]2)(CCHH) +X2V O6 O(C[6a]N[6a]2) +X2V S S(OC[6a])(F)(O)2 +X2V H1 H(C[6a]C[6a]2) +X2V H2 H(C[6a]C[6a]2) +X2V H3 H(C[6a]C[6a]2) +X2V H4 H(C[6a]C[6a]2) +X2V H5 H(CCHO) +X2V H6 H(CCHO) +X2V H7 H(C[6a]C[6a]N[6a]) +X2V H8 H(C[6a]C[6a,6a]C[6a]) +X2V H9 H(C[6a]C[6a,6a]C[6a]) +X2V H10 H(CN[6a]CH) +X2V H11 H(CN[6a]CH) +X2V H12 H(C[6a]C[6a]2) +X2V H13 H(C[6a]C[6a]2) +X2V H14 H(C[6a]C[6a]2) +X2V H15 H(C[6a]C[6a,6a]C[6a]) +X2V H16 H(N[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -X2V F S SINGLE n 1.552 0.0200 1.552 0.0200 -X2V O3 S DOUBLE n 1.445 0.0158 1.445 0.0158 -X2V O1 S SINGLE n 1.597 0.0200 1.597 0.0200 -X2V O2 S DOUBLE n 1.445 0.0158 1.445 0.0158 -X2V C9 O1 SINGLE n 1.420 0.0157 1.420 0.0157 -X2V C8 C9 SINGLE y 1.375 0.0102 1.375 0.0102 -X2V C10 C9 DOUBLE y 1.377 0.0100 1.377 0.0100 -X2V C7 C8 DOUBLE y 1.393 0.0100 1.393 0.0100 -X2V C10 C11 SINGLE y 1.391 0.0100 1.391 0.0100 -X2V C7 C6 SINGLE y 1.372 0.0100 1.372 0.0100 -X2V C17 O6 DOUBLE n 1.222 0.0104 1.222 0.0104 -X2V C11 C6 DOUBLE y 1.398 0.0100 1.398 0.0100 -X2V C11 O4 SINGLE n 1.367 0.0100 1.367 0.0100 -X2V O C6 SINGLE n 1.393 0.0126 1.393 0.0126 -X2V C12 C13 SINGLE n 1.504 0.0170 1.504 0.0170 -X2V C13 N1 SINGLE n 1.471 0.0138 1.471 0.0138 -X2V C12 O4 SINGLE n 1.427 0.0103 1.427 0.0103 -X2V C17 N1 SINGLE y 1.383 0.0100 1.383 0.0100 -X2V C17 N2 SINGLE y 1.373 0.0104 1.373 0.0104 -X2V C14 N1 SINGLE y 1.367 0.0110 1.367 0.0110 -X2V C16 N2 SINGLE y 1.381 0.0100 1.381 0.0100 -X2V O C5 SINGLE n 1.385 0.0153 1.385 0.0153 -X2V C18 C5 DOUBLE y 1.355 0.0100 1.355 0.0100 -X2V C18 C19 SINGLE y 1.403 0.0115 1.403 0.0115 -X2V C14 C15 DOUBLE y 1.343 0.0119 1.343 0.0119 -X2V C4 C5 SINGLE y 1.417 0.0120 1.417 0.0120 -X2V C16 C15 SINGLE y 1.434 0.0100 1.434 0.0100 -X2V O5 C16 DOUBLE n 1.231 0.0100 1.231 0.0100 -X2V C20 C19 DOUBLE y 1.359 0.0106 1.359 0.0106 -X2V C4 C3 DOUBLE y 1.415 0.0122 1.415 0.0122 -X2V C4 C21 SINGLE y 1.417 0.0100 1.417 0.0100 -X2V C2 C3 SINGLE y 1.366 0.0125 1.366 0.0125 -X2V C20 C21 SINGLE y 1.415 0.0105 1.415 0.0105 -X2V C21 C22 DOUBLE y 1.415 0.0115 1.415 0.0115 -X2V C1 C2 DOUBLE y 1.399 0.0124 1.399 0.0124 -X2V C1 C22 SINGLE y 1.378 0.0100 1.378 0.0100 -X2V C1 C SINGLE n 1.440 0.0102 1.440 0.0102 -X2V N C TRIPLE n 1.149 0.0200 1.149 0.0200 -X2V C2 H1 SINGLE n 1.082 0.0130 0.945 0.0184 -X2V C7 H2 SINGLE n 1.082 0.0130 0.942 0.0159 -X2V C8 H3 SINGLE n 1.082 0.0130 0.942 0.0174 -X2V C10 H4 SINGLE n 1.082 0.0130 0.936 0.0200 -X2V C12 H5 SINGLE n 1.089 0.0100 0.990 0.0100 -X2V C12 H6 SINGLE n 1.089 0.0100 0.990 0.0100 -X2V C14 H7 SINGLE n 1.082 0.0130 0.933 0.0100 -X2V C20 H8 SINGLE n 1.082 0.0130 0.944 0.0192 -X2V C22 H9 SINGLE n 1.082 0.0130 0.945 0.0162 -X2V C13 H10 SINGLE n 1.089 0.0100 0.983 0.0100 -X2V C13 H11 SINGLE n 1.089 0.0100 0.983 0.0100 -X2V C15 H12 SINGLE n 1.082 0.0130 0.935 0.0100 -X2V C18 H13 SINGLE n 1.082 0.0130 0.942 0.0143 -X2V C19 H14 SINGLE n 1.082 0.0130 0.940 0.0144 -X2V C3 H15 SINGLE n 1.082 0.0130 0.943 0.0175 -X2V N2 H16 SINGLE n 1.016 0.0100 0.889 0.0200 +X2V F S SINGLE n 1.533 0.0200 1.533 0.0200 +X2V O3 S DOUBLE n 1.417 0.0200 1.417 0.0200 +X2V O1 S SINGLE n 1.615 0.0200 1.615 0.0200 +X2V O2 S DOUBLE n 1.417 0.0200 1.417 0.0200 +X2V C9 O1 SINGLE n 1.372 0.0143 1.372 0.0143 +X2V C8 C9 SINGLE y 1.375 0.0100 1.375 0.0100 +X2V C10 C9 DOUBLE y 1.379 0.0100 1.379 0.0100 +X2V C7 C8 DOUBLE y 1.394 0.0100 1.394 0.0100 +X2V C10 C11 SINGLE y 1.389 0.0100 1.389 0.0100 +X2V C7 C6 SINGLE y 1.373 0.0138 1.373 0.0138 +X2V C17 O6 DOUBLE n 1.221 0.0110 1.221 0.0110 +X2V C11 C6 DOUBLE y 1.396 0.0100 1.396 0.0100 +X2V C11 O4 SINGLE n 1.366 0.0103 1.366 0.0103 +X2V O C6 SINGLE n 1.386 0.0185 1.386 0.0185 +X2V C12 C13 SINGLE n 1.508 0.0133 1.508 0.0133 +X2V C13 N1 SINGLE n 1.472 0.0100 1.472 0.0100 +X2V C12 O4 SINGLE n 1.431 0.0120 1.431 0.0120 +X2V C17 N1 SINGLE y 1.381 0.0163 1.381 0.0163 +X2V C17 N2 SINGLE y 1.375 0.0100 1.375 0.0100 +X2V C14 N1 SINGLE y 1.364 0.0100 1.364 0.0100 +X2V C16 N2 SINGLE y 1.382 0.0100 1.382 0.0100 +X2V O C5 SINGLE n 1.400 0.0154 1.400 0.0154 +X2V C18 C5 DOUBLE y 1.352 0.0100 1.352 0.0100 +X2V C18 C19 SINGLE y 1.404 0.0107 1.404 0.0107 +X2V C14 C15 DOUBLE y 1.327 0.0100 1.327 0.0100 +X2V C4 C5 SINGLE y 1.403 0.0121 1.403 0.0121 +X2V C16 C15 SINGLE y 1.435 0.0100 1.435 0.0100 +X2V O5 C16 DOUBLE n 1.233 0.0100 1.233 0.0100 +X2V C20 C19 DOUBLE y 1.359 0.0118 1.359 0.0118 +X2V C4 C3 DOUBLE y 1.416 0.0110 1.416 0.0110 +X2V C4 C21 SINGLE y 1.418 0.0100 1.418 0.0100 +X2V C2 C3 SINGLE y 1.364 0.0100 1.364 0.0100 +X2V C20 C21 SINGLE y 1.415 0.0121 1.415 0.0121 +X2V C21 C22 DOUBLE y 1.413 0.0100 1.413 0.0100 +X2V C1 C2 DOUBLE y 1.414 0.0100 1.414 0.0100 +X2V C1 C22 SINGLE y 1.368 0.0100 1.368 0.0100 +X2V C1 C SINGLE n 1.443 0.0100 1.443 0.0100 +X2V N C TRIPLE n 1.143 0.0104 1.143 0.0104 +X2V C2 H1 SINGLE n 1.085 0.0150 0.944 0.0182 +X2V C7 H2 SINGLE n 1.085 0.0150 0.946 0.0134 +X2V C8 H3 SINGLE n 1.085 0.0150 0.943 0.0190 +X2V C10 H4 SINGLE n 1.085 0.0150 0.939 0.0190 +X2V C12 H5 SINGLE n 1.092 0.0100 0.988 0.0100 +X2V C12 H6 SINGLE n 1.092 0.0100 0.988 0.0100 +X2V C14 H7 SINGLE n 1.085 0.0150 0.934 0.0100 +X2V C20 H8 SINGLE n 1.085 0.0150 0.944 0.0200 +X2V C22 H9 SINGLE n 1.085 0.0150 0.943 0.0157 +X2V C13 H10 SINGLE n 1.092 0.0100 0.978 0.0135 +X2V C13 H11 SINGLE n 1.092 0.0100 0.978 0.0135 +X2V C15 H12 SINGLE n 1.085 0.0150 0.939 0.0100 +X2V C18 H13 SINGLE n 1.085 0.0150 0.943 0.0158 +X2V C19 H14 SINGLE n 1.085 0.0150 0.941 0.0182 +X2V C3 H15 SINGLE n 1.085 0.0150 0.943 0.0114 +X2V N2 H16 SINGLE n 1.013 0.0120 0.872 0.0200 loop_ _chem_comp_angle.comp_id @@ -143,94 +200,94 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -X2V C2 C1 C22 118.967 1.50 -X2V C2 C1 C 120.542 1.50 -X2V C22 C1 C 120.490 1.50 -X2V C3 C2 C1 120.912 1.50 -X2V C3 C2 H1 119.370 1.50 -X2V C1 C2 H1 119.718 1.50 -X2V C5 C4 C3 121.607 1.50 -X2V C5 C4 C21 118.988 1.50 -X2V C3 C4 C21 119.405 1.50 -X2V C8 C7 C6 120.322 1.50 -X2V C8 C7 H2 119.781 1.50 -X2V C6 C7 H2 119.897 1.50 -X2V C9 C8 C7 119.292 1.50 -X2V C9 C8 H3 120.711 1.50 -X2V C7 C8 H3 119.998 1.50 -X2V C9 C10 C11 119.897 1.50 -X2V C9 C10 H4 120.673 1.50 -X2V C11 C10 H4 119.430 1.50 -X2V C10 C11 C6 119.999 1.50 -X2V C10 C11 O4 123.063 3.00 -X2V C6 C11 O4 116.937 2.33 -X2V C13 C12 O4 107.560 1.73 -X2V C13 C12 H5 109.619 1.50 -X2V C13 C12 H6 109.619 1.50 -X2V O4 C12 H5 109.991 1.50 -X2V O4 C12 H6 109.991 1.50 -X2V H5 C12 H6 108.319 1.50 -X2V N1 C14 C15 122.666 1.50 -X2V N1 C14 H7 118.649 1.50 -X2V C15 C14 H7 118.685 1.50 -X2V N2 C16 C15 114.483 1.50 -X2V N2 C16 O5 119.489 1.50 -X2V C15 C16 O5 126.028 1.50 -X2V O6 C17 N1 122.932 1.50 -X2V O6 C17 N2 122.187 1.50 -X2V N1 C17 N2 114.881 1.50 -X2V C19 C20 C21 120.836 1.50 -X2V C19 C20 H8 119.696 1.50 -X2V C21 C20 H8 119.468 1.50 -X2V C4 C21 C20 118.669 1.50 -X2V C4 C21 C22 119.271 1.50 -X2V C20 C21 C22 122.060 1.50 -X2V C21 C22 C1 120.680 1.50 -X2V C21 C22 H9 119.397 1.50 -X2V C1 C22 H9 119.923 1.50 -X2V C1 C N 177.968 1.50 -X2V C6 O C5 118.135 1.83 -X2V C12 C13 N1 112.567 1.89 -X2V C12 C13 H10 109.062 1.50 -X2V C12 C13 H11 109.062 1.50 -X2V N1 C13 H10 108.980 1.50 -X2V N1 C13 H11 108.980 1.50 -X2V H10 C13 H11 107.833 1.50 -X2V C14 C15 C16 119.971 1.50 -X2V C14 C15 H12 120.072 1.50 -X2V C16 C15 H12 119.958 1.50 -X2V C5 C18 C19 119.947 1.50 -X2V C5 C18 H13 120.178 1.50 -X2V C19 C18 H13 119.875 1.50 -X2V C18 C19 C20 121.035 1.50 -X2V C18 C19 H14 119.262 1.50 -X2V C20 C19 H14 119.704 1.50 -X2V C4 C3 C2 120.764 1.50 -X2V C4 C3 H15 119.693 1.50 -X2V C2 C3 H15 119.542 1.50 -X2V O C5 C18 123.092 2.15 -X2V O C5 C4 116.382 1.66 -X2V C18 C5 C4 120.526 1.50 -X2V C7 C6 C11 119.999 1.50 -X2V C7 C6 O 120.491 3.00 -X2V C11 C6 O 119.510 2.23 -X2V O1 C9 C8 119.755 1.80 -X2V O1 C9 C10 119.755 1.80 -X2V C8 C9 C10 120.490 1.50 -X2V C13 N1 C17 118.165 1.50 -X2V C13 N1 C14 120.778 1.50 -X2V C17 N1 C14 121.057 1.50 -X2V C17 N2 C16 126.946 1.50 -X2V C17 N2 H16 115.970 1.50 -X2V C16 N2 H16 117.080 1.73 -X2V S O1 C9 119.564 1.78 -X2V C11 O4 C12 117.255 1.53 -X2V F S O3 109.270 1.50 -X2V F S O1 109.471 3.00 -X2V F S O2 109.270 1.50 -X2V O3 S O1 103.826 2.59 -X2V O3 S O2 112.844 1.54 -X2V O1 S O2 103.826 2.59 +X2V C2 C1 C22 120.288 1.50 +X2V C2 C1 C 119.438 1.50 +X2V C22 C1 C 120.273 1.50 +X2V C3 C2 C1 120.011 1.50 +X2V C3 C2 H1 119.745 1.50 +X2V C1 C2 H1 120.243 1.50 +X2V C5 C4 C3 123.381 1.94 +X2V C5 C4 C21 117.409 1.50 +X2V C3 C4 C21 119.211 1.50 +X2V C8 C7 C6 119.688 1.50 +X2V C8 C7 H2 120.048 1.50 +X2V C6 C7 H2 120.265 1.50 +X2V C9 C8 C7 118.622 1.50 +X2V C9 C8 H3 121.065 1.50 +X2V C7 C8 H3 120.312 1.50 +X2V C9 C10 C11 119.249 1.50 +X2V C9 C10 H4 121.017 1.50 +X2V C11 C10 H4 119.733 1.50 +X2V C10 C11 C6 119.412 1.50 +X2V C10 C11 O4 123.582 3.00 +X2V C6 C11 O4 117.006 1.50 +X2V C13 C12 O4 106.136 1.50 +X2V C13 C12 H5 110.465 1.50 +X2V C13 C12 H6 110.465 1.50 +X2V O4 C12 H5 109.849 1.50 +X2V O4 C12 H6 109.849 1.50 +X2V H5 C12 H6 108.657 1.50 +X2V N1 C14 C15 122.741 1.50 +X2V N1 C14 H7 118.629 1.50 +X2V C15 C14 H7 118.630 1.50 +X2V N2 C16 C15 114.496 1.50 +X2V N2 C16 O5 119.668 1.50 +X2V C15 C16 O5 125.836 1.50 +X2V O6 C17 N1 122.959 1.50 +X2V O6 C17 N2 122.243 1.50 +X2V N1 C17 N2 114.799 1.50 +X2V C19 C20 C21 120.871 1.50 +X2V C19 C20 H8 119.683 1.50 +X2V C21 C20 H8 119.446 1.50 +X2V C4 C21 C20 118.682 1.50 +X2V C4 C21 C22 120.011 1.50 +X2V C20 C21 C22 121.308 1.50 +X2V C21 C22 C1 120.333 1.50 +X2V C21 C22 H9 119.456 1.50 +X2V C1 C22 H9 120.212 1.50 +X2V C1 C N 180.000 3.00 +X2V C6 O C5 117.700 3.00 +X2V C12 C13 N1 112.456 2.03 +X2V C12 C13 H10 109.172 1.50 +X2V C12 C13 H11 109.172 1.50 +X2V N1 C13 H10 108.972 1.50 +X2V N1 C13 H11 108.972 1.50 +X2V H10 C13 H11 107.892 1.50 +X2V C14 C15 C16 119.994 1.50 +X2V C14 C15 H12 120.078 1.50 +X2V C16 C15 H12 119.928 1.50 +X2V C5 C18 C19 119.746 1.50 +X2V C5 C18 H13 120.258 1.50 +X2V C19 C18 H13 119.997 1.50 +X2V C18 C19 C20 121.041 1.50 +X2V C18 C19 H14 119.245 1.50 +X2V C20 C19 H14 119.713 1.50 +X2V C4 C3 C2 120.146 1.50 +X2V C4 C3 H15 120.021 1.50 +X2V C2 C3 H15 119.833 1.50 +X2V O C5 C18 121.199 3.00 +X2V O C5 C4 116.549 2.87 +X2V C18 C5 C4 122.252 1.50 +X2V C7 C6 C11 120.770 1.50 +X2V C7 C6 O 120.236 3.00 +X2V C11 C6 O 118.994 3.00 +X2V O1 C9 C8 118.871 3.00 +X2V O1 C9 C10 118.871 3.00 +X2V C8 C9 C10 122.259 1.50 +X2V C13 N1 C17 118.246 1.50 +X2V C13 N1 C14 120.745 1.50 +X2V C17 N1 C14 121.008 1.50 +X2V C17 N2 C16 126.957 1.50 +X2V C17 N2 H16 115.864 2.73 +X2V C16 N2 H16 117.183 3.00 +X2V S O1 C9 119.771 3.00 +X2V C11 O4 C12 117.353 2.02 +X2V F S O3 109.967 3.00 +X2V F S O1 109.471 3.00 +X2V F S O2 109.967 3.00 +X2V O3 S O1 107.053 3.00 +X2V O3 S O2 112.558 3.00 +X2V O1 S O2 107.053 3.00 loop_ _chem_comp_tor.comp_id @@ -242,38 +299,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -X2V const_63 C C1 C2 C3 180.000 10.0 2 -X2V const_91 C C1 C22 C21 180.000 10.0 2 -X2V other_tor_1 N C C1 C2 90.000 10.0 1 -X2V const_38 C14 C15 C16 O5 180.000 10.0 2 -X2V const_35 O5 C16 N2 C17 180.000 10.0 2 -X2V const_28 O6 C17 N1 C13 0.000 10.0 2 -X2V const_31 O6 C17 N2 C16 180.000 10.0 2 -X2V const_57 C19 C20 C21 C4 0.000 10.0 2 -X2V const_53 C18 C19 C20 C21 0.000 10.0 2 -X2V const_77 C4 C21 C22 C1 0.000 10.0 2 -X2V sp2_sp2_7 C18 C5 O C6 180.000 5.0 2 -X2V sp2_sp2_5 C7 C6 O C5 180.000 5.0 2 -X2V sp2_sp3_2 C17 N1 C13 C12 -90.000 10.0 6 -X2V const_65 C1 C2 C3 C4 0.000 10.0 2 -X2V const_49 C5 C18 C19 C20 0.000 10.0 2 -X2V const_46 C19 C18 C5 O 180.000 10.0 2 -X2V sp2_sp2_1 C8 C9 O1 S 180.000 5.0 2 -X2V sp3_sp3_1 F S O1 C9 90.000 10.0 3 -X2V const_73 C20 C21 C4 C5 0.000 10.0 2 -X2V const_70 C2 C3 C4 C5 180.000 10.0 2 -X2V const_44 C3 C4 C5 O 0.000 10.0 2 -X2V const_83 O C6 C7 C8 180.000 10.0 2 -X2V const_sp2_sp2_1 C6 C7 C8 C9 0.000 5.0 2 -X2V const_sp2_sp2_6 C7 C8 C9 O1 180.000 5.0 2 -X2V const_10 C11 C10 C9 O1 180.000 10.0 2 -X2V const_14 C9 C10 C11 O4 180.000 10.0 2 -X2V const_20 O4 C11 C6 O 0.000 10.0 2 -X2V sp2_sp2_3 C10 C11 O4 C12 180.000 5.0 2 -X2V sp3_sp3_4 O4 C12 C13 N1 180.000 10.0 3 -X2V sp3_sp3_13 C13 C12 O4 C11 180.000 10.0 3 -X2V const_85 N1 C14 C15 C16 0.000 10.0 2 -X2V const_22 C15 C14 N1 C13 180.000 10.0 2 +X2V const_0 C C1 C2 C3 180.000 0.0 1 +X2V const_1 C C1 C22 C21 180.000 0.0 1 +X2V const_2 C14 C15 C16 O5 180.000 0.0 1 +X2V const_3 O5 C16 N2 C17 180.000 0.0 1 +X2V const_4 O6 C17 N1 C13 0.000 0.0 1 +X2V const_5 O6 C17 N2 C16 180.000 0.0 1 +X2V const_6 C19 C20 C21 C4 0.000 0.0 1 +X2V const_7 C18 C19 C20 C21 0.000 0.0 1 +X2V const_8 C4 C21 C22 C1 0.000 0.0 1 +X2V sp2_sp2_1 C18 C5 O C6 180.000 5.0 2 +X2V sp2_sp2_2 C7 C6 O C5 180.000 5.0 2 +X2V sp2_sp3_1 C17 N1 C13 C12 -90.000 20.0 6 +X2V const_9 C1 C2 C3 C4 0.000 0.0 1 +X2V const_10 C5 C18 C19 C20 0.000 0.0 1 +X2V const_11 C19 C18 C5 O 180.000 0.0 1 +X2V sp2_sp2_3 C8 C9 O1 S 180.000 5.0 2 +X2V sp2_sp3_2 F S O1 C9 90.000 20.0 3 +X2V const_12 C20 C21 C4 C5 0.000 0.0 1 +X2V const_13 C2 C3 C4 C5 180.000 0.0 1 +X2V const_14 C3 C4 C5 O 0.000 0.0 1 +X2V const_15 O C6 C7 C8 180.000 0.0 1 +X2V const_16 C6 C7 C8 C9 0.000 0.0 1 +X2V const_17 C7 C8 C9 O1 180.000 0.0 1 +X2V const_18 C11 C10 C9 O1 180.000 0.0 1 +X2V const_19 C9 C10 C11 O4 180.000 0.0 1 +X2V const_20 O4 C11 C6 O 0.000 0.0 1 +X2V sp2_sp2_4 C10 C11 O4 C12 180.000 5.0 2 +X2V sp3_sp3_1 O4 C12 C13 N1 180.000 10.0 3 +X2V sp2_sp3_3 C13 C12 O4 C11 180.000 20.0 3 +X2V const_21 N1 C14 C15 C16 0.000 0.0 1 +X2V const_22 C15 C14 N1 C13 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -290,24 +346,18 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -X2V plan-1 C 0.020 -X2V plan-1 C1 0.020 -X2V plan-1 C18 0.020 -X2V plan-1 C19 0.020 -X2V plan-1 C2 0.020 +X2V plan-1 C 0.020 +X2V plan-1 C1 0.020 +X2V plan-1 C2 0.020 X2V plan-1 C20 0.020 X2V plan-1 C21 0.020 X2V plan-1 C22 0.020 -X2V plan-1 C3 0.020 -X2V plan-1 C4 0.020 -X2V plan-1 C5 0.020 -X2V plan-1 H1 0.020 -X2V plan-1 H13 0.020 -X2V plan-1 H14 0.020 +X2V plan-1 C3 0.020 +X2V plan-1 C4 0.020 +X2V plan-1 C5 0.020 +X2V plan-1 H1 0.020 X2V plan-1 H15 0.020 -X2V plan-1 H8 0.020 -X2V plan-1 H9 0.020 -X2V plan-1 O 0.020 +X2V plan-1 H9 0.020 X2V plan-2 C13 0.020 X2V plan-2 C14 0.020 X2V plan-2 C15 0.020 @@ -315,23 +365,65 @@ X2V plan-2 C16 0.020 X2V plan-2 C17 0.020 X2V plan-2 H12 0.020 X2V plan-2 H16 0.020 -X2V plan-2 H7 0.020 -X2V plan-2 N1 0.020 -X2V plan-2 N2 0.020 -X2V plan-2 O5 0.020 -X2V plan-2 O6 0.020 -X2V plan-3 C10 0.020 -X2V plan-3 C11 0.020 -X2V plan-3 C6 0.020 -X2V plan-3 C7 0.020 -X2V plan-3 C8 0.020 -X2V plan-3 C9 0.020 -X2V plan-3 H2 0.020 -X2V plan-3 H3 0.020 -X2V plan-3 H4 0.020 -X2V plan-3 O 0.020 -X2V plan-3 O1 0.020 -X2V plan-3 O4 0.020 +X2V plan-2 H7 0.020 +X2V plan-2 N1 0.020 +X2V plan-2 N2 0.020 +X2V plan-2 O5 0.020 +X2V plan-2 O6 0.020 +X2V plan-3 C18 0.020 +X2V plan-3 C19 0.020 +X2V plan-3 C20 0.020 +X2V plan-3 C21 0.020 +X2V plan-3 C22 0.020 +X2V plan-3 C3 0.020 +X2V plan-3 C4 0.020 +X2V plan-3 C5 0.020 +X2V plan-3 H13 0.020 +X2V plan-3 H14 0.020 +X2V plan-3 H8 0.020 +X2V plan-3 O 0.020 +X2V plan-4 C10 0.020 +X2V plan-4 C11 0.020 +X2V plan-4 C6 0.020 +X2V plan-4 C7 0.020 +X2V plan-4 C8 0.020 +X2V plan-4 C9 0.020 +X2V plan-4 H2 0.020 +X2V plan-4 H3 0.020 +X2V plan-4 H4 0.020 +X2V plan-4 O 0.020 +X2V plan-4 O1 0.020 +X2V plan-4 O4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +X2V ring-1 C1 YES +X2V ring-1 C2 YES +X2V ring-1 C4 YES +X2V ring-1 C21 YES +X2V ring-1 C22 YES +X2V ring-1 C3 YES +X2V ring-2 C14 YES +X2V ring-2 C16 YES +X2V ring-2 C17 YES +X2V ring-2 C15 YES +X2V ring-2 N1 YES +X2V ring-2 N2 YES +X2V ring-3 C4 YES +X2V ring-3 C20 YES +X2V ring-3 C21 YES +X2V ring-3 C18 YES +X2V ring-3 C19 YES +X2V ring-3 C5 YES +X2V ring-4 C7 YES +X2V ring-4 C8 YES +X2V ring-4 C10 YES +X2V ring-4 C11 YES +X2V ring-4 C6 YES +X2V ring-4 C9 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -339,20 +431,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -X2V SMILES ACDLabs 12.01 c4(C#N)ccc1c(cccc1Oc2ccc(cc2OCCN3C=CC(=O)NC3=O)OS(F)(=O)=O)c4 -X2V InChI InChI 1.03 InChI=1S/C23H16FN3O7S/c24-35(30,31)34-17-5-7-20(21(13-17)32-11-10-27-9-8-22(28)26-23(27)29)33-19-3-1-2-16-12-15(14-25)4-6-18(16)19/h1-9,12-13H,10-11H2,(H,26,28,29) -X2V InChIKey InChI 1.03 XVIQCYUMLUTRMI-UHFFFAOYSA-N -X2V SMILES_CANONICAL CACTVS 3.385 F[S](=O)(=O)Oc1ccc(Oc2cccc3cc(ccc23)C#N)c(OCCN4C=CC(=O)NC4=O)c1 -X2V SMILES CACTVS 3.385 F[S](=O)(=O)Oc1ccc(Oc2cccc3cc(ccc23)C#N)c(OCCN4C=CC(=O)NC4=O)c1 -X2V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc2cc(ccc2c(c1)Oc3ccc(cc3OCCN4C=CC(=O)NC4=O)OS(=O)(=O)F)C#N -X2V SMILES "OpenEye OEToolkits" 2.0.7 c1cc2cc(ccc2c(c1)Oc3ccc(cc3OCCN4C=CC(=O)NC4=O)OS(=O)(=O)F)C#N +X2V SMILES ACDLabs 12.01 "c4(C#N)ccc1c(cccc1Oc2ccc(cc2OCCN3C=CC(=O)NC3=O)OS(F)(=O)=O)c4" +X2V InChI InChI 1.03 "InChI=1S/C23H16FN3O7S/c24-35(30,31)34-17-5-7-20(21(13-17)32-11-10-27-9-8-22(28)26-23(27)29)33-19-3-1-2-16-12-15(14-25)4-6-18(16)19/h1-9,12-13H,10-11H2,(H,26,28,29)" +X2V InChIKey InChI 1.03 XVIQCYUMLUTRMI-UHFFFAOYSA-N +X2V SMILES_CANONICAL CACTVS 3.385 "F[S](=O)(=O)Oc1ccc(Oc2cccc3cc(ccc23)C#N)c(OCCN4C=CC(=O)NC4=O)c1" +X2V SMILES CACTVS 3.385 "F[S](=O)(=O)Oc1ccc(Oc2cccc3cc(ccc23)C#N)c(OCCN4C=CC(=O)NC4=O)c1" +X2V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2cc(ccc2c(c1)Oc3ccc(cc3OCCN4C=CC(=O)NC4=O)OS(=O)(=O)F)C#N" +X2V SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2cc(ccc2c(c1)Oc3ccc(cc3OCCN4C=CC(=O)NC4=O)OS(=O)(=O)F)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -X2V acedrg 243 "dictionary generator" -X2V acedrg_database 11 "data source" -X2V rdkit 2017.03.2 "Chemoinformatics tool" -X2V refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +X2V acedrg 326 "dictionary generator" +X2V acedrg_database 12 "data source" +X2V rdkit 2023.03.3 "Chemoinformatics tool" +X2V servalcat 0.4.120 'optimization tool' diff --git a/x/X52.cif b/x/X52.cif index dea92c508..1145bae2e 100644 --- a/x/X52.cif +++ b/x/X52.cif @@ -7,150 +7,216 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -X52 X52 N-(4-{[(3,5-dicyano-4-ethyl-6-{methyl[2-(methylamino)ethyl]amino}pyridin-2-yl)sulfanyl]methyl}phenyl)-N-methylmethanesulfonamide NON-POLYMER 60 32 . +X52 X52 "N-(4-{[(3,5-dicyano-4-ethyl-6-{methyl[2-(methylamino)ethyl]amino}pyridin-2-yl)sulfanyl]methyl}phenyl)-N-methylmethanesulfonamide" NON-POLYMER 60 32 . data_comp_X52 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -X52 C01 C CH3 0 -42.563 -8.064 32.093 -X52 C02 C CH2 0 -43.727 -8.089 31.132 -X52 C03 C CR6 0 -43.622 -9.217 30.122 -X52 C04 C CR6 0 -44.329 -10.427 30.289 -X52 C05 C CSP 0 -45.194 -10.649 31.422 -X52 C07 C CR6 0 -44.193 -11.455 29.317 -X52 C09 C CH2 0 -44.278 -13.744 30.205 -X52 C10 C CH2 0 -42.952 -14.248 29.662 -X52 C12 C CH3 0 -43.521 -15.883 27.919 -X52 C13 C CH3 0 -46.146 -12.852 28.814 -X52 C15 C CR6 0 -42.725 -10.171 28.063 -X52 C17 C CH2 0 -40.072 -10.856 26.822 -X52 C18 C CR6 0 -39.214 -10.811 25.576 -X52 C19 C CR16 0 -37.946 -10.234 25.607 -X52 C20 C CR16 0 -37.150 -10.203 24.473 -X52 C21 C CR6 0 -37.609 -10.750 23.287 -X52 C24 C CH3 0 -36.191 -9.549 19.760 -X52 C27 C CH3 0 -36.315 -11.971 21.592 -X52 C28 C CR16 0 -38.862 -11.338 23.243 -X52 C29 C CR16 0 -39.657 -11.370 24.378 -X52 C30 C CR6 0 -42.797 -9.096 28.985 -X52 C31 C CSP 0 -42.035 -7.896 28.742 -X52 N06 N NSP 0 -45.850 -10.825 32.348 -X52 N08 N N 0 -44.852 -12.635 29.435 -X52 N11 N NT1 0 -42.991 -14.547 28.230 -X52 N14 N NRD6 0 -43.398 -11.305 28.242 -X52 N22 N N 0 -36.813 -10.727 22.160 -X52 N32 N NSP 0 -41.463 -6.919 28.545 -X52 O25 O O 0 -35.161 -8.869 22.028 -X52 O26 O O 0 -37.539 -8.391 21.630 -X52 S16 S S2 0 -41.709 -10.120 26.610 -X52 S23 S S3 0 -36.417 -9.258 21.479 -X52 H1 H H 0 -42.711 -7.378 32.765 -X52 H2 H H 0 -41.744 -7.868 31.607 -X52 H3 H H 0 -42.482 -8.930 32.527 -X52 H4 H H 0 -43.767 -7.229 30.662 -X52 H5 H H 0 -44.556 -8.175 31.646 -X52 H6 H H 0 -44.150 -13.448 31.132 -X52 H7 H H 0 -44.918 -14.490 30.220 -X52 H8 H H 0 -42.693 -15.056 30.154 -X52 H9 H H 0 -42.263 -13.570 29.828 -X52 H10 H H 0 -43.678 -15.957 26.958 -X52 H11 H H 0 -44.362 -16.021 28.397 -X52 H12 H H 0 -42.876 -16.563 28.195 -X52 H13 H H 0 -46.341 -12.128 28.194 -X52 H14 H H 0 -46.833 -12.882 29.499 -X52 H15 H H 0 -46.137 -13.694 28.330 -X52 H16 H H 0 -39.615 -10.385 27.548 -X52 H17 H H 0 -40.185 -11.787 27.099 -X52 H18 H H 0 -37.624 -9.854 26.408 -X52 H19 H H 0 -36.298 -9.804 24.507 -X52 H20 H H 0 -36.216 -8.705 19.285 -X52 H21 H H 0 -36.899 -10.125 19.436 -X52 H22 H H 0 -35.333 -9.977 19.617 -X52 H23 H H 0 -35.407 -11.847 21.283 -X52 H24 H H 0 -36.872 -12.233 20.846 -X52 H25 H H 0 -36.330 -12.669 22.261 -X52 H26 H H 0 -39.175 -11.715 22.438 -X52 H27 H H 0 -40.510 -11.771 24.335 -X52 H28 H H 0 -42.152 -14.499 27.910 +X52 C01 C1 C CH3 0 -43.103 -7.932 32.322 +X52 C02 C2 C CH2 0 -44.008 -7.909 31.110 +X52 C03 C3 C CR6 0 -43.712 -9.032 30.122 +X52 C04 C4 C CR6 0 -44.364 -10.278 30.194 +X52 C05 C5 C CSP 0 -45.329 -10.446 31.248 +X52 C07 C6 C CR6 0 -44.076 -11.290 29.223 +X52 C09 C7 C CH2 0 -43.857 -13.795 28.952 +X52 C10 C8 C CH2 0 -43.623 -14.221 27.484 +X52 C12 C9 C CH3 0 -44.671 -15.737 25.824 +X52 C13 C10 C CH3 0 -46.081 -12.778 29.418 +X52 C15 C11 C CR6 0 -42.516 -9.909 28.197 +X52 C17 C12 C CH2 0 -40.664 -11.226 26.477 +X52 C18 C13 C CR6 0 -39.479 -11.112 25.515 +X52 C19 C14 C CR16 0 -38.462 -10.185 25.716 +X52 C20 C15 C CR16 0 -37.391 -10.095 24.846 +X52 C21 C16 C CR6 0 -37.326 -10.892 23.715 +X52 C24 C17 C CH3 0 -35.262 -9.446 20.578 +X52 C27 C18 C CH3 0 -35.505 -12.046 22.426 +X52 C28 C19 C CR16 0 -38.297 -11.870 23.546 +X52 C29 C20 C CR16 0 -39.376 -11.948 24.411 +X52 C30 C21 C CR6 0 -42.761 -8.866 29.101 +X52 C31 C22 C CSP 0 -42.041 -7.632 28.953 +X52 N06 N1 N NSP 0 -46.087 -10.565 32.095 +X52 N08 N2 N NH0 0 -44.642 -12.578 29.229 +X52 N11 N3 N N31 0 -44.833 -14.556 26.691 +X52 N14 N4 N N20 0 -43.101 -11.091 28.311 +X52 N22 N5 N NH0 0 -36.178 -10.812 22.856 +X52 N32 N6 N NSP 0 -41.467 -6.651 28.835 +X52 O25 O1 O O 0 -34.446 -9.085 22.971 +X52 O26 O2 O O 0 -36.728 -8.447 22.385 +X52 S16 S1 S S2 0 -41.293 -9.591 26.974 +X52 S23 S2 S S3 0 -35.658 -9.381 22.288 +X52 H1 H1 H H 0 -43.335 -7.199 32.914 +X52 H2 H2 H H 0 -42.180 -7.838 32.039 +X52 H3 H3 H H 0 -43.212 -8.773 32.793 +X52 H4 H4 H H 0 -44.938 -7.966 31.411 +X52 H5 H5 H H 0 -43.909 -7.044 30.663 +X52 H6 H6 H H 0 -42.978 -13.672 29.363 +X52 H7 H7 H H 0 -44.279 -14.548 29.415 +X52 H8 H8 H H 0 -43.148 -13.497 27.026 +X52 H9 H9 H H 0 -43.019 -14.996 27.492 +X52 H10 H10 H H 0 -45.476 -15.865 25.302 +X52 H11 H11 H H 0 -44.526 -16.524 26.370 +X52 H12 H12 H H 0 -43.921 -15.609 25.226 +X52 H13 H13 H H 0 -46.413 -13.466 28.819 +X52 H14 H14 H H 0 -46.558 -11.953 29.221 +X52 H15 H15 H H 0 -46.257 -13.039 30.338 +X52 H16 H16 H H 0 -40.385 -11.717 27.275 +X52 H17 H17 H H 0 -41.387 -11.729 26.051 +X52 H18 H18 H H 0 -38.496 -9.604 26.458 +X52 H19 H19 H H 0 -36.724 -9.449 25.003 +X52 H20 H20 H H 0 -35.994 -9.853 20.095 +X52 H21 H21 H H 0 -34.457 -9.968 20.452 +X52 H22 H22 H H 0 -35.119 -8.548 20.250 +X52 H23 H23 H H 0 -34.576 -11.855 22.207 +X52 H24 H24 H H 0 -35.957 -12.402 21.642 +X52 H25 H25 H H 0 -35.535 -12.701 23.146 +X52 H26 H26 H H 0 -38.275 -12.432 22.791 +X52 H27 H27 H H 0 -40.050 -12.589 24.250 +X52 H28 H28 H H 0 -45.511 -14.729 27.199 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +X52 C01 C(CC[6a]HH)(H)3 +X52 C02 C(C[6a]C[6a]2)(CH3)(H)2 +X52 C03 C[6a](C[6a]C[6a]C)2(CCHH){1|N<2>,1|N<3>,1|S<2>} +X52 C04 C[6a](C[6a]C[6a]C)(C[6a]N[6a]N)(CN){1|C<2>,1|C<3>} +X52 C05 C(C[6a]C[6a]2)(N) +X52 C07 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NCC){1|C<3>,1|C<4>,1|S<2>} +X52 C09 C(NC[6a]C)(CHHN)(H)2 +X52 C10 C(CHHN)(NCH)(H)2 +X52 C12 C(NCH)(H)3 +X52 C13 C(NC[6a]C)(H)3 +X52 C15 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC){1|C<3>,1|C<4>,1|N<3>} +X52 C17 C(C[6a]C[6a]2)(SC[6a])(H)2 +X52 C18 C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>} +X52 C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +X52 C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +X52 C21 C[6a](C[6a]C[6a]H)2(NCS){1|C<3>,2|H<1>} +X52 C24 C(SNOO)(H)3 +X52 C27 C(NC[6a]S)(H)3 +X52 C28 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +X52 C29 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +X52 C30 C[6a](C[6a]C[6a]C)(C[6a]N[6a]S)(CN){1|C<2>,1|C<3>} +X52 C31 C(C[6a]C[6a]2)(N) +X52 N06 N(CC[6a]) +X52 N08 N(C[6a]C[6a]N[6a])(CCHH)(CH3) +X52 N11 N(CCHH)(CH3)(H) +X52 N14 N[6a](C[6a]C[6a]N)(C[6a]C[6a]S){1|C<3>,2|C<2>} +X52 N22 N(C[6a]C[6a]2)(SCOO)(CH3) +X52 N32 N(CC[6a]) +X52 O25 O(SCNO) +X52 O26 O(SCNO) +X52 S16 S(C[6a]C[6a]N[6a])(CC[6a]HH) +X52 S23 S(NC[6a]C)(CH3)(O)2 +X52 H1 H(CCHH) +X52 H2 H(CCHH) +X52 H3 H(CCHH) +X52 H4 H(CC[6a]CH) +X52 H5 H(CC[6a]CH) +X52 H6 H(CCHN) +X52 H7 H(CCHN) +X52 H8 H(CCHN) +X52 H9 H(CCHN) +X52 H10 H(CHHN) +X52 H11 H(CHHN) +X52 H12 H(CHHN) +X52 H13 H(CHHN) +X52 H14 H(CHHN) +X52 H15 H(CHHN) +X52 H16 H(CC[6a]HS) +X52 H17 H(CC[6a]HS) +X52 H18 H(C[6a]C[6a]2) +X52 H19 H(C[6a]C[6a]2) +X52 H20 H(CHHS) +X52 H21 H(CHHS) +X52 H22 H(CHHS) +X52 H23 H(CHHN) +X52 H24 H(CHHN) +X52 H25 H(CHHN) +X52 H26 H(C[6a]C[6a]2) +X52 H27 H(C[6a]C[6a]2) +X52 H28 H(NCC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -X52 C24 S23 SINGLE n 1.756 0.0200 1.756 0.0200 -X52 C27 N22 SINGLE n 1.453 0.0119 1.453 0.0119 -X52 N22 S23 SINGLE n 1.657 0.0200 1.657 0.0200 -X52 C21 N22 SINGLE n 1.373 0.0198 1.373 0.0198 -X52 O26 S23 DOUBLE n 1.425 0.0100 1.425 0.0100 -X52 O25 S23 DOUBLE n 1.425 0.0100 1.425 0.0100 +X52 C24 S23 SINGLE n 1.753 0.0100 1.753 0.0100 +X52 C27 N22 SINGLE n 1.461 0.0100 1.461 0.0100 +X52 N22 S23 SINGLE n 1.613 0.0100 1.613 0.0100 +X52 C21 N22 SINGLE n 1.377 0.0200 1.377 0.0200 +X52 O26 S23 DOUBLE n 1.424 0.0100 1.424 0.0100 +X52 O25 S23 DOUBLE n 1.424 0.0100 1.424 0.0100 X52 C21 C28 DOUBLE y 1.381 0.0100 1.381 0.0100 -X52 C28 C29 SINGLE y 1.383 0.0100 1.383 0.0100 +X52 C28 C29 SINGLE y 1.384 0.0100 1.384 0.0100 X52 C20 C21 SINGLE y 1.381 0.0100 1.381 0.0100 -X52 C18 C29 DOUBLE y 1.390 0.0104 1.390 0.0104 -X52 C19 C20 DOUBLE y 1.383 0.0100 1.383 0.0100 -X52 C18 C19 SINGLE y 1.390 0.0104 1.390 0.0104 -X52 C17 C18 SINGLE n 1.511 0.0186 1.511 0.0186 -X52 C17 S16 SINGLE n 1.809 0.0191 1.809 0.0191 -X52 C15 S16 SINGLE n 1.772 0.0127 1.772 0.0127 -X52 C12 N11 SINGLE n 1.470 0.0124 1.470 0.0124 -X52 C10 N11 SINGLE n 1.463 0.0100 1.463 0.0100 -X52 C09 C10 SINGLE n 1.517 0.0145 1.517 0.0145 -X52 C31 N32 TRIPLE n 1.149 0.0200 1.149 0.0200 -X52 C15 N14 DOUBLE y 1.325 0.0125 1.325 0.0125 -X52 C15 C30 SINGLE y 1.412 0.0116 1.412 0.0116 -X52 C30 C31 SINGLE n 1.440 0.0102 1.440 0.0102 -X52 C07 N14 SINGLE y 1.341 0.0100 1.341 0.0100 -X52 C03 C30 DOUBLE y 1.403 0.0100 1.403 0.0100 -X52 C09 N08 SINGLE n 1.464 0.0106 1.464 0.0106 -X52 C07 N08 SINGLE n 1.354 0.0110 1.354 0.0110 -X52 C04 C07 DOUBLE y 1.415 0.0100 1.415 0.0100 -X52 C03 C04 SINGLE y 1.403 0.0100 1.403 0.0100 -X52 C02 C03 SINGLE n 1.512 0.0100 1.512 0.0100 -X52 C13 N08 SINGLE n 1.449 0.0123 1.449 0.0123 -X52 C04 C05 SINGLE n 1.440 0.0102 1.440 0.0102 +X52 C18 C29 DOUBLE y 1.389 0.0100 1.389 0.0100 +X52 C19 C20 DOUBLE y 1.384 0.0100 1.384 0.0100 +X52 C18 C19 SINGLE y 1.389 0.0100 1.389 0.0100 +X52 C17 C18 SINGLE n 1.511 0.0179 1.511 0.0179 +X52 C17 S16 SINGLE n 1.817 0.0100 1.817 0.0100 +X52 C15 S16 SINGLE n 1.755 0.0100 1.755 0.0100 +X52 C12 N11 SINGLE n 1.468 0.0124 1.468 0.0124 +X52 C10 N11 SINGLE n 1.465 0.0151 1.465 0.0151 +X52 C09 C10 SINGLE n 1.521 0.0199 1.521 0.0199 +X52 C31 N32 TRIPLE n 1.143 0.0104 1.143 0.0104 +X52 C15 N14 DOUBLE y 1.321 0.0100 1.321 0.0100 +X52 C15 C30 SINGLE y 1.405 0.0100 1.405 0.0100 +X52 C30 C31 SINGLE n 1.435 0.0100 1.435 0.0100 +X52 C07 N14 SINGLE y 1.344 0.0100 1.344 0.0100 +X52 C03 C30 DOUBLE y 1.405 0.0100 1.405 0.0100 +X52 C09 N08 SINGLE n 1.463 0.0100 1.463 0.0100 +X52 C07 N08 SINGLE n 1.373 0.0151 1.373 0.0151 +X52 C04 C07 DOUBLE y 1.422 0.0100 1.422 0.0100 +X52 C03 C04 SINGLE y 1.405 0.0100 1.405 0.0100 +X52 C02 C03 SINGLE n 1.514 0.0134 1.514 0.0134 +X52 C13 N08 SINGLE n 1.454 0.0100 1.454 0.0100 +X52 C04 C05 SINGLE n 1.436 0.0100 1.436 0.0100 X52 C01 C02 SINGLE n 1.508 0.0200 1.508 0.0200 -X52 C05 N06 TRIPLE n 1.149 0.0200 1.149 0.0200 -X52 C01 H1 SINGLE n 1.089 0.0100 0.972 0.0140 -X52 C01 H2 SINGLE n 1.089 0.0100 0.972 0.0140 -X52 C01 H3 SINGLE n 1.089 0.0100 0.972 0.0140 -X52 C02 H4 SINGLE n 1.089 0.0100 0.981 0.0138 -X52 C02 H5 SINGLE n 1.089 0.0100 0.981 0.0138 -X52 C09 H6 SINGLE n 1.089 0.0100 0.982 0.0119 -X52 C09 H7 SINGLE n 1.089 0.0100 0.982 0.0119 -X52 C10 H8 SINGLE n 1.089 0.0100 0.980 0.0143 -X52 C10 H9 SINGLE n 1.089 0.0100 0.980 0.0143 -X52 C12 H10 SINGLE n 1.089 0.0100 0.977 0.0113 -X52 C12 H11 SINGLE n 1.089 0.0100 0.977 0.0113 -X52 C12 H12 SINGLE n 1.089 0.0100 0.977 0.0113 -X52 C13 H13 SINGLE n 1.089 0.0100 0.971 0.0181 -X52 C13 H14 SINGLE n 1.089 0.0100 0.971 0.0181 -X52 C13 H15 SINGLE n 1.089 0.0100 0.971 0.0181 -X52 C17 H16 SINGLE n 1.089 0.0100 0.978 0.0100 -X52 C17 H17 SINGLE n 1.089 0.0100 0.978 0.0100 -X52 C19 H18 SINGLE n 1.082 0.0130 0.943 0.0173 -X52 C20 H19 SINGLE n 1.082 0.0130 0.942 0.0183 -X52 C24 H20 SINGLE n 1.089 0.0100 0.969 0.0154 -X52 C24 H21 SINGLE n 1.089 0.0100 0.969 0.0154 -X52 C24 H22 SINGLE n 1.089 0.0100 0.969 0.0154 -X52 C27 H23 SINGLE n 1.089 0.0100 0.967 0.0106 -X52 C27 H24 SINGLE n 1.089 0.0100 0.967 0.0106 -X52 C27 H25 SINGLE n 1.089 0.0100 0.967 0.0106 -X52 C28 H26 SINGLE n 1.082 0.0130 0.942 0.0183 -X52 C29 H27 SINGLE n 1.082 0.0130 0.943 0.0173 -X52 N11 H28 SINGLE n 1.036 0.0160 0.899 0.0200 +X52 C05 N06 TRIPLE n 1.143 0.0104 1.143 0.0104 +X52 C01 H1 SINGLE n 1.092 0.0100 0.970 0.0138 +X52 C01 H2 SINGLE n 1.092 0.0100 0.970 0.0138 +X52 C01 H3 SINGLE n 1.092 0.0100 0.970 0.0138 +X52 C02 H4 SINGLE n 1.092 0.0100 0.980 0.0136 +X52 C02 H5 SINGLE n 1.092 0.0100 0.980 0.0136 +X52 C09 H6 SINGLE n 1.092 0.0100 0.978 0.0140 +X52 C09 H7 SINGLE n 1.092 0.0100 0.978 0.0140 +X52 C10 H8 SINGLE n 1.092 0.0100 0.981 0.0146 +X52 C10 H9 SINGLE n 1.092 0.0100 0.981 0.0146 +X52 C12 H10 SINGLE n 1.092 0.0100 0.968 0.0100 +X52 C12 H11 SINGLE n 1.092 0.0100 0.968 0.0100 +X52 C12 H12 SINGLE n 1.092 0.0100 0.968 0.0100 +X52 C13 H13 SINGLE n 1.092 0.0100 0.973 0.0189 +X52 C13 H14 SINGLE n 1.092 0.0100 0.973 0.0189 +X52 C13 H15 SINGLE n 1.092 0.0100 0.973 0.0189 +X52 C17 H16 SINGLE n 1.092 0.0100 0.978 0.0109 +X52 C17 H17 SINGLE n 1.092 0.0100 0.978 0.0109 +X52 C19 H18 SINGLE n 1.085 0.0150 0.944 0.0143 +X52 C20 H19 SINGLE n 1.085 0.0150 0.942 0.0183 +X52 C24 H20 SINGLE n 1.092 0.0100 0.967 0.0162 +X52 C24 H21 SINGLE n 1.092 0.0100 0.967 0.0162 +X52 C24 H22 SINGLE n 1.092 0.0100 0.967 0.0162 +X52 C27 H23 SINGLE n 1.092 0.0100 0.973 0.0189 +X52 C27 H24 SINGLE n 1.092 0.0100 0.973 0.0189 +X52 C27 H25 SINGLE n 1.092 0.0100 0.973 0.0189 +X52 C28 H26 SINGLE n 1.085 0.0150 0.942 0.0183 +X52 C29 H27 SINGLE n 1.085 0.0150 0.944 0.0143 +X52 N11 H28 SINGLE n 1.018 0.0520 0.868 0.0200 loop_ _chem_comp_angle.comp_id @@ -159,112 +225,112 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -X52 C02 C01 H1 109.522 1.50 -X52 C02 C01 H2 109.522 1.50 -X52 C02 C01 H3 109.522 1.50 -X52 H1 C01 H2 109.417 1.50 -X52 H1 C01 H3 109.417 1.50 -X52 H2 C01 H3 109.417 1.50 -X52 C03 C02 C01 112.556 1.50 -X52 C03 C02 H4 109.144 1.50 -X52 C03 C02 H5 109.144 1.50 -X52 C01 C02 H4 108.760 1.50 -X52 C01 C02 H5 108.760 1.50 -X52 H4 C02 H5 107.696 1.50 -X52 C30 C03 C04 118.675 1.50 -X52 C30 C03 C02 120.663 1.50 -X52 C04 C03 C02 120.663 1.50 -X52 C07 C04 C03 119.971 1.50 -X52 C07 C04 C05 119.466 2.02 -X52 C03 C04 C05 120.563 1.54 -X52 C04 C05 N06 177.968 1.50 -X52 N14 C07 N08 117.931 1.50 -X52 N14 C07 C04 121.055 1.50 -X52 N08 C07 C04 121.014 2.27 -X52 C10 C09 N08 113.499 1.96 -X52 C10 C09 H6 109.119 1.50 -X52 C10 C09 H7 109.119 1.50 -X52 N08 C09 H6 108.897 1.50 -X52 N08 C09 H7 108.897 1.50 -X52 H6 C09 H7 107.732 1.50 -X52 N11 C10 C09 113.402 1.73 -X52 N11 C10 H8 109.402 1.50 -X52 N11 C10 H9 109.402 1.50 -X52 C09 C10 H8 109.281 1.50 -X52 C09 C10 H9 109.281 1.50 -X52 H8 C10 H9 107.909 1.50 -X52 N11 C12 H10 109.504 1.50 -X52 N11 C12 H11 109.504 1.50 -X52 N11 C12 H12 109.504 1.50 -X52 H10 C12 H11 109.279 1.79 -X52 H10 C12 H12 109.279 1.79 -X52 H11 C12 H12 109.279 1.79 -X52 N08 C13 H13 109.475 1.50 -X52 N08 C13 H14 109.475 1.50 -X52 N08 C13 H15 109.475 1.50 -X52 H13 C13 H14 109.352 1.56 -X52 H13 C13 H15 109.352 1.56 -X52 H14 C13 H15 109.352 1.56 -X52 S16 C15 N14 117.381 3.00 -X52 S16 C15 C30 120.828 2.83 -X52 N14 C15 C30 121.791 1.50 -X52 C18 C17 S16 111.115 3.00 -X52 C18 C17 H16 109.784 1.50 -X52 C18 C17 H17 109.784 1.50 -X52 S16 C17 H16 109.066 1.50 -X52 S16 C17 H17 109.066 1.50 -X52 H16 C17 H17 108.231 1.50 -X52 C29 C18 C19 118.515 1.50 -X52 C29 C18 C17 120.743 1.50 -X52 C19 C18 C17 120.743 1.50 -X52 C20 C19 C18 120.860 1.50 -X52 C20 C19 H18 119.429 1.50 -X52 C18 C19 H18 119.711 1.50 -X52 C21 C20 C19 120.061 1.50 -X52 C21 C20 H19 119.923 1.50 -X52 C19 C20 H19 120.016 1.50 -X52 N22 C21 C28 120.178 1.50 -X52 N22 C21 C20 120.178 1.50 -X52 C28 C21 C20 119.643 1.50 -X52 S23 C24 H20 109.392 1.50 -X52 S23 C24 H21 109.392 1.50 -X52 S23 C24 H22 109.392 1.50 -X52 H20 C24 H21 109.614 1.50 -X52 H20 C24 H22 109.614 1.50 -X52 H21 C24 H22 109.614 1.50 -X52 N22 C27 H23 109.702 1.50 -X52 N22 C27 H24 109.702 1.50 -X52 N22 C27 H25 109.702 1.50 -X52 H23 C27 H24 109.334 1.50 -X52 H23 C27 H25 109.334 1.50 -X52 H24 C27 H25 109.334 1.50 -X52 C21 C28 C29 120.061 1.50 -X52 C21 C28 H26 119.923 1.50 -X52 C29 C28 H26 120.016 1.50 -X52 C28 C29 C18 120.860 1.50 -X52 C28 C29 H27 119.429 1.50 -X52 C18 C29 H27 119.711 1.50 -X52 C15 C30 C31 119.930 1.50 -X52 C15 C30 C03 119.971 1.50 -X52 C31 C30 C03 120.099 1.54 -X52 N32 C31 C30 177.968 1.50 -X52 C09 N08 C07 121.234 1.60 -X52 C09 N08 C13 117.217 1.50 -X52 C07 N08 C13 121.549 1.50 -X52 C12 N11 C10 112.615 2.70 -X52 C12 N11 H28 108.144 3.00 -X52 C10 N11 H28 108.280 3.00 -X52 C15 N14 C07 118.537 1.50 -X52 C27 N22 S23 121.047 2.91 -X52 C27 N22 C21 120.345 1.50 -X52 S23 N22 C21 118.608 1.50 -X52 C17 S16 C15 120.000 3.00 -X52 C24 S23 N22 106.122 1.50 -X52 C24 S23 O26 108.055 1.50 -X52 C24 S23 O25 108.055 1.50 -X52 N22 S23 O26 107.135 1.76 -X52 N22 S23 O25 107.135 1.76 -X52 O26 S23 O25 119.155 1.50 +X52 C02 C01 H1 109.502 1.50 +X52 C02 C01 H2 109.502 1.50 +X52 C02 C01 H3 109.502 1.50 +X52 H1 C01 H2 109.418 1.57 +X52 H1 C01 H3 109.418 1.57 +X52 H2 C01 H3 109.418 1.57 +X52 C03 C02 C01 112.482 2.48 +X52 C03 C02 H4 109.122 1.50 +X52 C03 C02 H5 109.122 1.50 +X52 C01 C02 H4 108.757 1.50 +X52 C01 C02 H5 108.757 1.50 +X52 H4 C02 H5 107.653 1.50 +X52 C30 C03 C04 118.729 2.11 +X52 C30 C03 C02 120.635 1.50 +X52 C04 C03 C02 120.635 1.50 +X52 C07 C04 C03 120.013 2.35 +X52 C07 C04 C05 122.396 1.53 +X52 C03 C04 C05 117.591 1.81 +X52 C04 C05 N06 180.000 3.00 +X52 N14 C07 N08 115.788 1.50 +X52 N14 C07 C04 120.933 1.50 +X52 N08 C07 C04 123.279 1.59 +X52 C10 C09 N08 113.320 3.00 +X52 C10 C09 H6 109.119 1.50 +X52 C10 C09 H7 109.119 1.50 +X52 N08 C09 H6 108.965 1.50 +X52 N08 C09 H7 108.965 1.50 +X52 H6 C09 H7 108.199 1.50 +X52 N11 C10 C09 112.131 3.00 +X52 N11 C10 H8 109.328 1.50 +X52 N11 C10 H9 109.328 1.50 +X52 C09 C10 H8 109.282 1.50 +X52 C09 C10 H9 109.282 1.50 +X52 H8 C10 H9 107.969 1.50 +X52 N11 C12 H10 109.479 1.50 +X52 N11 C12 H11 109.479 1.50 +X52 N11 C12 H12 109.479 1.50 +X52 H10 C12 H11 109.325 3.00 +X52 H10 C12 H12 109.325 3.00 +X52 H11 C12 H12 109.325 3.00 +X52 N08 C13 H13 109.676 1.50 +X52 N08 C13 H14 109.676 1.50 +X52 N08 C13 H15 109.676 1.50 +X52 H13 C13 H14 109.349 2.63 +X52 H13 C13 H15 109.349 2.63 +X52 H14 C13 H15 109.349 2.63 +X52 S16 C15 N14 119.095 3.00 +X52 S16 C15 C30 118.681 1.50 +X52 N14 C15 C30 122.224 1.50 +X52 C18 C17 S16 110.162 3.00 +X52 C18 C17 H16 109.674 1.50 +X52 C18 C17 H17 109.674 1.50 +X52 S16 C17 H16 109.523 1.50 +X52 S16 C17 H17 109.523 1.50 +X52 H16 C17 H17 108.282 1.50 +X52 C29 C18 C19 118.432 1.50 +X52 C29 C18 C17 120.784 1.50 +X52 C19 C18 C17 120.784 1.50 +X52 C20 C19 C18 120.863 1.50 +X52 C20 C19 H18 119.444 1.50 +X52 C18 C19 H18 119.693 1.50 +X52 C21 C20 C19 119.965 1.50 +X52 C21 C20 H19 120.037 1.50 +X52 C19 C20 H19 119.998 1.50 +X52 N22 C21 C28 120.044 1.50 +X52 N22 C21 C20 120.044 1.50 +X52 C28 C21 C20 119.912 1.64 +X52 S23 C24 H20 109.336 1.50 +X52 S23 C24 H21 109.336 1.50 +X52 S23 C24 H22 109.336 1.50 +X52 H20 C24 H21 109.622 1.50 +X52 H20 C24 H22 109.622 1.50 +X52 H21 C24 H22 109.622 1.50 +X52 N22 C27 H23 109.177 1.50 +X52 N22 C27 H24 109.177 1.50 +X52 N22 C27 H25 109.177 1.50 +X52 H23 C27 H24 109.413 1.50 +X52 H23 C27 H25 109.413 1.50 +X52 H24 C27 H25 109.413 1.50 +X52 C21 C28 C29 119.965 1.50 +X52 C21 C28 H26 120.037 1.50 +X52 C29 C28 H26 119.998 1.50 +X52 C28 C29 C18 120.863 1.50 +X52 C28 C29 H27 119.444 1.50 +X52 C18 C29 H27 119.693 1.50 +X52 C15 C30 C31 120.273 1.50 +X52 C15 C30 C03 120.013 2.35 +X52 C31 C30 C03 119.714 1.81 +X52 N32 C31 C30 180.000 3.00 +X52 C09 N08 C07 121.775 3.00 +X52 C09 N08 C13 116.924 3.00 +X52 C07 N08 C13 121.301 3.00 +X52 C12 N11 C10 111.552 1.50 +X52 C12 N11 H28 109.524 3.00 +X52 C10 N11 H28 108.653 3.00 +X52 C15 N14 C07 118.088 1.50 +X52 C27 N22 S23 121.041 3.00 +X52 C27 N22 C21 119.221 1.50 +X52 S23 N22 C21 119.738 2.49 +X52 C17 S16 C15 101.909 1.50 +X52 C24 S23 N22 106.511 2.97 +X52 C24 S23 O26 108.094 1.50 +X52 C24 S23 O25 108.094 1.50 +X52 N22 S23 O26 107.886 1.50 +X52 N22 S23 O25 107.886 1.50 +X52 O26 S23 O25 119.196 1.50 loop_ _chem_comp_tor.comp_id @@ -276,35 +342,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -X52 sp3_sp3_34 H1 C01 C02 C03 180.000 10.0 3 -X52 const_sp2_sp2_8 S16 C15 C30 C31 0.000 5.0 2 -X52 const_10 S16 C15 N14 C07 180.000 10.0 2 -X52 sp2_sp2_5 N14 C15 S16 C17 180.000 5.0 2 -X52 sp2_sp3_14 C29 C18 C17 S16 -90.000 10.0 6 -X52 sp3_sp3_10 C18 C17 S16 C15 180.000 10.0 3 -X52 const_39 C17 C18 C19 C20 180.000 10.0 2 -X52 const_19 C17 C18 C29 C28 180.000 10.0 2 -X52 const_33 C18 C19 C20 C21 0.000 10.0 2 -X52 const_30 C19 C20 C21 N22 180.000 10.0 2 -X52 const_27 N22 C21 C28 C29 180.000 10.0 2 -X52 sp2_sp2_2 C28 C21 N22 C27 0.000 5.0 2 -X52 sp3_sp3_3 H20 C24 S23 N22 60.000 10.0 3 -X52 sp2_sp3_1 S23 N22 C27 H23 0.000 10.0 6 -X52 const_21 C21 C28 C29 C18 0.000 10.0 2 -X52 sp2_sp3_26 C30 C03 C02 C01 -90.000 10.0 6 -X52 other_tor_1 N32 C31 C30 C15 90.000 10.0 1 -X52 sp2_sp3_9 C27 N22 S23 C24 -120.000 10.0 6 -X52 const_sp2_sp2_4 C02 C03 C30 C31 0.000 5.0 2 -X52 const_44 C02 C03 C04 C05 0.000 10.0 2 -X52 other_tor_3 N06 C05 C04 C07 90.000 10.0 1 -X52 const_16 C05 C04 C07 N08 0.000 10.0 2 -X52 sp2_sp2_9 N14 C07 N08 C09 0.000 5.0 2 -X52 const_12 N08 C07 N14 C15 180.000 10.0 2 -X52 sp2_sp3_23 C13 N08 C09 C10 -60.000 10.0 6 -X52 sp3_sp3_25 N08 C09 C10 N11 180.000 10.0 3 -X52 sp3_sp3_20 C09 C10 N11 C12 -60.000 10.0 3 -X52 sp3_sp3_13 H10 C12 N11 C10 180.000 10.0 3 -X52 sp2_sp3_31 C09 N08 C13 H13 0.000 10.0 6 +X52 sp3_sp3_1 H1 C01 C02 C03 180.000 10.0 3 +X52 const_0 S16 C15 C30 C31 0.000 0.0 1 +X52 const_1 S16 C15 N14 C07 180.000 0.0 1 +X52 sp2_sp2_1 N14 C15 S16 C17 180.000 5.0 2 +X52 sp2_sp3_1 C29 C18 C17 S16 -90.000 20.0 6 +X52 sp2_sp3_2 C18 C17 S16 C15 180.000 20.0 3 +X52 const_2 C17 C18 C19 C20 180.000 0.0 1 +X52 const_3 C17 C18 C29 C28 180.000 0.0 1 +X52 const_4 C18 C19 C20 C21 0.000 0.0 1 +X52 const_5 C19 C20 C21 N22 180.000 0.0 1 +X52 const_6 N22 C21 C28 C29 180.000 0.0 1 +X52 sp2_sp2_2 C28 C21 N22 C27 0.000 5.0 2 +X52 sp3_sp3_2 H20 C24 S23 N22 60.000 10.0 3 +X52 sp2_sp3_3 S23 N22 C27 H23 0.000 20.0 6 +X52 const_7 C21 C28 C29 C18 0.000 0.0 1 +X52 sp2_sp3_4 C30 C03 C02 C01 -90.000 20.0 6 +X52 sp2_sp3_5 C27 N22 S23 C24 -120.000 20.0 6 +X52 const_8 C02 C03 C30 C31 0.000 0.0 1 +X52 const_9 C02 C03 C04 C05 0.000 0.0 1 +X52 const_10 C05 C04 C07 N08 0.000 0.0 1 +X52 sp2_sp2_3 N14 C07 N08 C09 0.000 5.0 2 +X52 const_11 N08 C07 N14 C15 180.000 0.0 1 +X52 sp2_sp3_6 C13 N08 C09 C10 -60.000 20.0 6 +X52 sp3_sp3_3 N08 C09 C10 N11 180.000 10.0 3 +X52 sp3_sp3_4 C09 C10 N11 C12 -60.000 10.0 3 +X52 sp3_sp3_5 H10 C12 N11 C10 180.000 10.0 3 +X52 sp2_sp3_7 C09 N08 C13 H13 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -354,26 +418,44 @@ X52 plan-4 C27 0.020 X52 plan-4 N22 0.020 X52 plan-4 S23 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +X52 ring-1 C03 YES +X52 ring-1 C04 YES +X52 ring-1 C07 YES +X52 ring-1 C15 YES +X52 ring-1 C30 YES +X52 ring-1 N14 YES +X52 ring-2 C18 YES +X52 ring-2 C19 YES +X52 ring-2 C20 YES +X52 ring-2 C21 YES +X52 ring-2 C28 YES +X52 ring-2 C29 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -X52 SMILES ACDLabs 12.01 CCc1c(C#N)c(N(CCNC)C)nc(c1C#N)SCc2ccc(cc2)N(C)S(C)(=O)=O -X52 InChI InChI 1.03 InChI=1S/C22H28N6O2S2/c1-6-18-19(13-23)21(27(3)12-11-25-2)26-22(20(18)14-24)31-15-16-7-9-17(10-8-16)28(4)32(5,29)30/h7-10,25H,6,11-12,15H2,1-5H3 -X52 InChIKey InChI 1.03 GQHBHKILJGTNGL-UHFFFAOYSA-N -X52 SMILES_CANONICAL CACTVS 3.385 CCc1c(C#N)c(SCc2ccc(cc2)N(C)[S](C)(=O)=O)nc(N(C)CCNC)c1C#N -X52 SMILES CACTVS 3.385 CCc1c(C#N)c(SCc2ccc(cc2)N(C)[S](C)(=O)=O)nc(N(C)CCNC)c1C#N -X52 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CCc1c(c(nc(c1C#N)SCc2ccc(cc2)N(C)S(=O)(=O)C)N(C)CCNC)C#N -X52 SMILES "OpenEye OEToolkits" 2.0.7 CCc1c(c(nc(c1C#N)SCc2ccc(cc2)N(C)S(=O)(=O)C)N(C)CCNC)C#N +X52 SMILES ACDLabs 12.01 "CCc1c(C#N)c(N(CCNC)C)nc(c1C#N)SCc2ccc(cc2)N(C)S(C)(=O)=O" +X52 InChI InChI 1.03 "InChI=1S/C22H28N6O2S2/c1-6-18-19(13-23)21(27(3)12-11-25-2)26-22(20(18)14-24)31-15-16-7-9-17(10-8-16)28(4)32(5,29)30/h7-10,25H,6,11-12,15H2,1-5H3" +X52 InChIKey InChI 1.03 GQHBHKILJGTNGL-UHFFFAOYSA-N +X52 SMILES_CANONICAL CACTVS 3.385 "CCc1c(C#N)c(SCc2ccc(cc2)N(C)[S](C)(=O)=O)nc(N(C)CCNC)c1C#N" +X52 SMILES CACTVS 3.385 "CCc1c(C#N)c(SCc2ccc(cc2)N(C)[S](C)(=O)=O)nc(N(C)CCNC)c1C#N" +X52 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1c(c(nc(c1C#N)SCc2ccc(cc2)N(C)S(=O)(=O)C)N(C)CCNC)C#N" +X52 SMILES "OpenEye OEToolkits" 2.0.7 "CCc1c(c(nc(c1C#N)SCc2ccc(cc2)N(C)S(=O)(=O)C)N(C)CCNC)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -X52 acedrg 243 "dictionary generator" -X52 acedrg_database 11 "data source" -X52 rdkit 2017.03.2 "Chemoinformatics tool" -X52 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +X52 acedrg 326 "dictionary generator" +X52 acedrg_database 12 "data source" +X52 rdkit 2023.03.3 "Chemoinformatics tool" +X52 servalcat 0.4.120 'optimization tool' diff --git a/x/XCN.cif b/x/XCN.cif index 98d8683c4..bea289dd6 100644 --- a/x/XCN.cif +++ b/x/XCN.cif @@ -20,46 +20,66 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -XCN C C C C 0 -12.181 -41.428 -3.027 -XCN N N N NT3 1 -10.236 -42.845 -2.464 -XCN O O O O 0 -11.529 -40.694 -3.796 -XCN CA CA C CH1 0 -11.408 -42.122 -1.899 -XCN CB CB C CH2 0 -10.936 -41.112 -0.865 -XCN NC NC N NSP 0 -12.494 -37.884 -1.356 -XCN SG SG S S2 0 -12.255 -40.320 0.103 -XCN CS CS C CSP 0 -12.395 -38.854 -0.749 -XCN OXT OXT O OC -1 -13.407 -41.647 -3.095 -XCN H HN H H 0 -9.795 -43.284 -1.798 -XCN H2 HNX H H 0 -9.669 -42.251 -2.859 -XCN H3 H1 H H 0 -10.517 -43.451 -3.084 -XCN HA HA H H 0 -11.999 -42.781 -1.468 -XCN HB HB H H 0 -10.424 -40.414 -1.327 -XCN HBA HBA H H 0 -10.326 -41.566 -0.246 +XCN C C C C 0 -1.871 -0.726 0.365 +XCN N N N NT3 1 -0.125 0.950 0.910 +XCN O O O O 0 -2.944 -0.752 -0.277 +XCN CA CA C CH1 0 -0.743 0.163 -0.195 +XCN CB CB C CH2 0 0.292 -0.686 -0.921 +XCN NC NC N NSP 0 3.635 0.130 0.163 +XCN SG SG S S2 0 1.593 0.259 -1.776 +XCN CS CS C CSP 0 2.814 0.182 -0.616 +XCN OXT OXT O OC -1 -1.638 -1.361 1.422 +XCN H H H H 0 0.527 1.486 0.591 +XCN H2 H2 H H 0 0.218 0.399 1.536 +XCN H3 H3 H H 0 -0.753 1.468 1.298 +XCN HA HA H H 0 -1.142 0.805 -0.836 +XCN HB HB H H 0 -0.170 -1.244 -1.583 +XCN HBA HBA H H 0 0.718 -1.284 -0.271 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +XCN C C(CCHN)(O)2 +XCN N N(CCCH)(H)3 +XCN O O(CCO) +XCN CA C(CHHS)(NH3)(COO)(H) +XCN CB C(CCHN)(SC)(H)2 +XCN NC N(CS) +XCN SG S(CCHH)(CN) +XCN CS C(SC)(N) +XCN OXT O(CCO) +XCN H H(NCHH) +XCN H2 H(NCHH) +XCN H3 H(NCHH) +XCN HA H(CCCN) +XCN HB H(CCHS) +XCN HBA H(CCHS) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -XCN C CA SINGLE n 1.533 0.0100 1.533 0.0100 -XCN C OXT SINGLE n 1.247 0.0187 1.247 0.0187 -XCN N CA SINGLE n 1.488 0.0100 1.488 0.0100 -XCN C O DOUBLE n 1.247 0.0187 1.247 0.0187 -XCN CA CB SINGLE n 1.520 0.0145 1.520 0.0145 -XCN CB SG SINGLE n 1.817 0.0100 1.817 0.0100 -XCN NC CS TRIPLE n 1.149 0.0200 1.149 0.0200 -XCN SG CS SINGLE n 1.701 0.0200 1.701 0.0200 -XCN N H SINGLE n 1.036 0.0160 0.911 0.0200 -XCN N H2 SINGLE n 1.036 0.0160 0.911 0.0200 -XCN N H3 SINGLE n 1.036 0.0160 0.911 0.0200 -XCN CA HA SINGLE n 1.089 0.0100 0.985 0.0200 -XCN CB HB SINGLE n 1.089 0.0100 0.981 0.0167 -XCN CB HBA SINGLE n 1.089 0.0100 0.981 0.0167 +XCN C CA SINGLE n 1.538 0.0113 1.538 0.0113 +XCN C OXT SINGLE n 1.251 0.0183 1.251 0.0183 +XCN N CA SINGLE n 1.487 0.0100 1.487 0.0100 +XCN C O DOUBLE n 1.251 0.0183 1.251 0.0183 +XCN CA CB SINGLE n 1.515 0.0151 1.515 0.0151 +XCN CB SG SINGLE n 1.821 0.0100 1.821 0.0100 +XCN NC CS TRIPLE n 1.133 0.0200 1.133 0.0200 +XCN SG CS SINGLE n 1.686 0.0174 1.686 0.0174 +XCN N H SINGLE n 1.018 0.0520 0.902 0.0102 +XCN N H2 SINGLE n 1.018 0.0520 0.902 0.0102 +XCN N H3 SINGLE n 1.018 0.0520 0.902 0.0102 +XCN CA HA SINGLE n 1.092 0.0100 0.991 0.0200 +XCN CB HB SINGLE n 1.092 0.0100 0.981 0.0174 +XCN CB HBA SINGLE n 1.092 0.0100 0.981 0.0174 loop_ _chem_comp_angle.comp_id @@ -68,29 +88,29 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -XCN CA C OXT 117.134 1.50 -XCN CA C O 117.134 1.50 -XCN OXT C O 125.732 1.50 -XCN CA N H 109.671 1.50 -XCN CA N H2 109.671 1.50 -XCN CA N H3 109.671 1.50 -XCN H N H2 109.028 2.41 -XCN H N H3 109.028 2.41 -XCN H2 N H3 109.028 2.41 -XCN C CA N 109.494 1.50 -XCN C CA CB 110.419 2.31 -XCN C CA HA 108.606 1.50 -XCN N CA CB 109.354 1.50 -XCN N CA HA 107.983 1.50 +XCN CA C OXT 117.126 1.50 +XCN CA C O 117.126 1.50 +XCN OXT C O 125.747 1.50 +XCN CA N H 109.684 2.12 +XCN CA N H2 109.684 2.12 +XCN CA N H3 109.684 2.12 +XCN H N H2 109.032 3.00 +XCN H N H3 109.032 3.00 +XCN H2 N H3 109.032 3.00 +XCN C CA N 109.504 1.50 +XCN C CA CB 110.419 3.00 +XCN C CA HA 108.362 1.50 +XCN N CA CB 109.354 2.20 +XCN N CA HA 107.886 1.50 XCN CB CA HA 109.209 1.50 -XCN CA CB SG 115.472 1.77 +XCN CA CB SG 114.590 3.00 XCN CA CB HB 108.537 1.50 XCN CA CB HBA 108.537 1.50 -XCN SG CB HB 108.775 1.50 -XCN SG CB HBA 108.775 1.50 -XCN HB CB HBA 107.812 1.50 -XCN CB SG CS 99.569 1.56 -XCN NC CS SG 178.076 1.50 +XCN SG CB HB 108.303 1.86 +XCN SG CB HBA 108.303 1.86 +XCN HB CB HBA 107.737 1.50 +XCN CB SG CS 99.710 1.50 +XCN NC CS SG 180.000 3.00 loop_ _chem_comp_tor.comp_id @@ -102,10 +122,10 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -XCN sp2_sp3_1 OXT C CA N 0.000 10.0 6 -XCN sp3_sp3_1 C CA N H 180.000 10.0 3 -XCN sp3_sp3_10 C CA CB SG 180.000 10.0 3 -XCN sp3_sp3_19 CA CB SG CS 180.000 10.0 3 +XCN chi1 N CA CB SG -60.000 10.0 3 +XCN sp3_sp3_1 C CA N H 180.000 10.0 3 +XCN sp3_sp3_2 CA CB SG CS 180.000 10.0 3 +XCN sp2_sp3_1 OXT C CA N 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -133,20 +153,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -XCN SMILES ACDLabs 12.01 O=C(O)C(N)CSC#N -XCN SMILES_CANONICAL CACTVS 3.370 N[C@@H](CSC#N)C(O)=O -XCN SMILES CACTVS 3.370 N[CH](CSC#N)C(O)=O -XCN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 C([C@@H](C(=O)O)N)SC#N -XCN SMILES "OpenEye OEToolkits" 1.7.0 C(C(C(=O)O)N)SC#N -XCN InChI InChI 1.03 InChI=1S/C4H6N2O2S/c5-2-9-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 +XCN SMILES ACDLabs 12.01 "O=C(O)C(N)CSC#N" +XCN SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CSC#N)C(O)=O" +XCN SMILES CACTVS 3.370 "N[CH](CSC#N)C(O)=O" +XCN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C([C@@H](C(=O)O)N)SC#N" +XCN SMILES "OpenEye OEToolkits" 1.7.0 "C(C(C(=O)O)N)SC#N" +XCN InChI InChI 1.03 "InChI=1S/C4H6N2O2S/c5-2-9-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1" XCN InChIKey InChI 1.03 SZWQJLWRBFBNHI-VKHMYHEASA-N loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -XCN acedrg 243 "dictionary generator" -XCN acedrg_database 11 "data source" -XCN rdkit 2017.03.2 "Chemoinformatics tool" -XCN refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +XCN acedrg 326 "dictionary generator" +XCN acedrg_database 12 "data source" +XCN rdkit 2023.03.3 "Chemoinformatics tool" +XCN servalcat 0.4.120 'optimization tool' diff --git a/x/XCV.cif b/x/XCV.cif index 5474fe18e..aac01d9d1 100644 --- a/x/XCV.cif +++ b/x/XCV.cif @@ -7,132 +7,188 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -XCV XCV N-[(1R)-1-(5-cyano-1H-pyrazol-3-yl)ethyl]-3-methyl-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide NON-POLYMER 50 31 . +XCV XCV "N-[(1R)-1-(5-cyano-1H-pyrazol-3-yl)ethyl]-3-methyl-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide" NON-POLYMER 50 31 . data_comp_XCV loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -XCV C11 C CR5 0 7.751 43.250 2.495 -XCV C12 C CSP 0 7.315 42.067 3.143 -XCV C14 C CR15 0 7.138 43.909 1.461 -XCV C17 C CR15 0 3.239 48.780 2.010 -XCV C18 C CR5 0 3.592 50.075 1.732 -XCV C19 C CT 0 2.705 51.237 1.888 -XCV C20 C CH2 0 2.432 52.150 0.709 -XCV C21 C CH2 0 1.347 51.265 1.213 -XCV C22 C CR6 0 2.848 51.843 3.261 -XCV C23 C CR16 0 2.095 51.375 4.334 -XCV C24 C CR16 0 2.252 51.943 5.591 -XCV C25 C CR6 0 3.166 52.972 5.762 -XCV C26 C CT 0 3.403 53.646 7.083 -XCV C01 C CH3 0 5.748 51.246 0.896 -XCV C02 C CR5 0 4.914 50.071 1.309 -XCV C03 C CR5 0 5.351 48.736 1.327 -XCV C04 C C 0 6.637 48.119 0.998 -XCV C06 C CH1 0 7.796 46.096 0.145 -XCV C07 C CH3 0 7.778 45.534 -1.276 -XCV C08 C CR5 0 7.943 45.014 1.173 -XCV C31 C CR16 0 3.747 52.873 3.515 -XCV F27 F F 0 3.867 52.801 7.999 -XCV F28 F F 0 2.289 54.169 7.586 -XCV F29 F F 0 4.286 54.642 7.011 -XCV N05 N NH1 0 6.609 46.932 0.370 -XCV N09 N NRD5 0 8.994 45.017 1.998 -XCV N10 N NR5 0 8.865 43.929 2.808 -XCV N13 N NSP 0 7.021 41.078 3.649 -XCV N16 N NR5 0 4.299 47.974 1.768 -XCV N30 N NRD6 0 3.903 53.429 4.733 -XCV O15 O O 0 7.683 48.693 1.306 -XCV H141 H H 0 6.335 43.666 1.029 -XCV H171 H H 0 2.394 48.491 2.319 -XCV H202 H H 0 2.363 53.111 0.891 -XCV H201 H H 0 2.854 51.918 -0.146 -XCV H212 H H 0 0.608 51.679 1.707 -XCV H211 H H 0 1.099 50.487 0.670 -XCV H231 H H 0 1.474 50.672 4.206 -XCV H241 H H 0 1.738 51.629 6.318 -XCV H013 H H 0 6.531 50.941 0.412 -XCV H011 H H 0 6.032 51.739 1.683 -XCV H012 H H 0 5.230 51.832 0.322 -XCV H061 H H 0 8.598 46.667 0.221 -XCV H072 H H 0 6.982 45.852 -1.751 -XCV H073 H H 0 7.768 44.554 -1.249 -XCV H071 H H 0 8.579 45.836 -1.752 -XCV H311 H H 0 4.271 53.203 2.802 -XCV H051 H H 0 5.844 46.623 0.078 -XCV H101 H H 0 9.469 43.751 3.434 -XCV H161 H H 0 4.313 47.126 1.865 +XCV C11 C1 C CR5 0 6.039 42.140 2.084 +XCV C12 C2 C CSP 0 5.224 40.978 1.998 +XCV C14 C3 C CR15 0 6.061 43.290 1.265 +XCV C17 C4 C CR15 0 3.197 49.150 1.569 +XCV C18 C5 C CR5 0 3.871 50.345 1.558 +XCV C19 C6 C CT 0 3.224 51.675 1.539 +XCV C20 C7 C CH2 0 3.265 52.379 0.171 +XCV C21 C8 C CH2 0 1.971 51.885 0.680 +XCV C22 C9 C CR6 0 3.281 52.459 2.840 +XCV C23 C10 C CR16 0 3.132 51.792 4.058 +XCV C24 C11 C CR16 0 3.173 52.475 5.260 +XCV C25 C12 C CR6 0 3.345 53.837 5.264 +XCV C26 C13 C CT 0 3.400 54.649 6.525 +XCV C01 C14 C CH3 0 6.378 51.010 1.610 +XCV C02 C15 C CR5 0 5.234 50.034 1.594 +XCV C03 C16 C CR5 0 5.365 48.639 1.627 +XCV C04 C17 C C 0 6.551 47.767 1.639 +XCV C06 C18 C CH1 0 7.499 45.488 1.301 +XCV C07 C19 C CH3 0 8.137 45.421 -0.075 +XCV C08 C20 C CR5 0 7.020 44.123 1.759 +XCV C31 C21 C CR16 0 3.450 53.838 2.965 +XCV F27 F1 F F 0 4.615 54.663 7.056 +XCV F28 F2 F F 0 2.589 54.191 7.472 +XCV F29 F3 F F 0 3.063 55.921 6.341 +XCV N05 N1 N NH1 0 6.406 46.464 1.298 +XCV N09 N2 N N20 0 7.574 43.543 2.824 +XCV N10 N3 N NH1 0 6.975 42.332 3.025 +XCV N13 N4 N NSP 0 4.573 40.044 1.929 +XCV N16 N5 N NH1 0 4.082 48.135 1.584 +XCV N30 N6 N N20 0 3.487 54.509 4.125 +XCV O15 O1 O O 0 7.637 48.238 1.991 +XCV H141 H141 H H 0 5.512 43.445 0.513 +XCV H171 H171 H H 0 2.259 49.040 1.549 +XCV H202 H202 H H 0 3.407 53.351 0.149 +XCV H201 H201 H H 0 3.679 51.892 -0.577 +XCV H212 H212 H H 0 1.578 51.097 0.241 +XCV H211 H211 H H 0 1.316 52.552 0.988 +XCV H231 H231 H H 0 3.009 50.855 4.066 +XCV H241 H241 H H 0 3.076 52.002 6.056 +XCV H013 H013 H H 0 7.119 50.653 1.095 +XCV H011 H011 H H 0 6.665 51.160 2.525 +XCV H012 H012 H H 0 6.102 51.854 1.219 +XCV H061 H061 H H 0 8.194 45.788 1.947 +XCV H072 H072 H H 0 8.855 44.763 -0.069 +XCV H073 H073 H H 0 8.498 46.294 -0.309 +XCV H071 H071 H H 0 7.465 45.161 -0.731 +XCV H311 H311 H H 0 3.549 54.346 2.180 +XCV H051 H051 H H 0 5.642 46.178 1.031 +XCV H101 H101 H H 0 7.219 41.805 3.696 +XCV H161 H161 H H 0 3.858 47.312 1.600 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +XCV C11 C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CN){1|C<4>} +XCV C12 C(C[5a]C[5a]N[5a])(N) +XCV C14 C[5a](C[5a]N[5a]C)2(H){1|H<1>} +XCV C17 C[5a](C[5a]C[5a]C[3])(N[5a]C[5a]H)(H){2|C<3>,3|C<4>} +XCV C18 C[5a](C[3]C[6a]C[3]2)(C[5a]C[5a]C)(C[5a]N[5a]H){3|C<3>,5|H<1>} +XCV C19 C[3](C[5a]C[5a]2)(C[6a]C[6a]2)(C[3]C[3]HH)2{1|C<4>,1|N<2>,1|N<3>,2|C<3>,3|H<1>} +XCV C20 C[3](C[3]C[5a]C[6a]C[3])(C[3]C[3]HH)(H)2{4|C<3>} +XCV C21 C[3](C[3]C[5a]C[6a]C[3])(C[3]C[3]HH)(H)2{4|C<3>} +XCV C22 C[6a](C[3]C[5a]C[3]2)(C[6a]C[6a]H)(C[6a]N[6a]H){3|C<3>,5|H<1>} +XCV C23 C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,3|C<4>} +XCV C24 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|C<4>} +XCV C25 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CF3){1|C<3>,2|H<1>} +XCV C26 C(C[6a]C[6a]N[6a])(F)3 +XCV C01 C(C[5a]C[5a]2)(H)3 +XCV C02 C[5a](C[5a]C[5a]C[3])(C[5a]N[5a]C)(CH3){1|C<3>,2|C<4>,2|H<1>} +XCV C03 C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CNO){1|C<4>,1|H<1>} +XCV C04 C(C[5a]C[5a]N[5a])(NCH)(O) +XCV C06 C(C[5a]C[5a]N[5a])(CH3)(NCH)(H) +XCV C07 C(CC[5a]HN)(H)3 +XCV C08 C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHN){1|C<2>,1|H<1>} +XCV C31 C[6a](C[6a]C[6a]C[3])(N[6a]C[6a])(H){1|H<1>,2|C<3>,3|C<4>} +XCV F27 F(CC[6a]FF) +XCV F28 F(CC[6a]FF) +XCV F29 F(CC[6a]FF) +XCV N05 N(CC[5a]CH)(CC[5a]O)(H) +XCV N09 N[5a](C[5a]C[5a]C)(N[5a]C[5a]H){1|C<2>,1|H<1>} +XCV N10 N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +XCV N13 N(CC[5a]) +XCV N16 N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|C<4>} +XCV N30 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>} +XCV O15 O(CC[5a]N) +XCV H141 H(C[5a]C[5a]2) +XCV H171 H(C[5a]C[5a]N[5a]) +XCV H202 H(C[3]C[3]2H) +XCV H201 H(C[3]C[3]2H) +XCV H212 H(C[3]C[3]2H) +XCV H211 H(C[3]C[3]2H) +XCV H231 H(C[6a]C[6a]2) +XCV H241 H(C[6a]C[6a]2) +XCV H013 H(CC[5a]HH) +XCV H011 H(CC[5a]HH) +XCV H012 H(CC[5a]HH) +XCV H061 H(CC[5a]CN) +XCV H072 H(CCHH) +XCV H073 H(CCHH) +XCV H071 H(CCHH) +XCV H311 H(C[6a]C[6a]N[6a]) +XCV H051 H(NCC) +XCV H101 H(N[5a]C[5a]N[5a]) +XCV H161 H(N[5a]C[5a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -XCV C06 C07 SINGLE n 1.523 0.0116 1.523 0.0116 -XCV C20 C21 SINGLE n 1.484 0.0127 1.484 0.0127 -XCV C19 C20 SINGLE n 1.520 0.0168 1.520 0.0168 -XCV C19 C21 SINGLE n 1.520 0.0168 1.520 0.0168 -XCV C06 N05 SINGLE n 1.462 0.0110 1.462 0.0110 -XCV C06 C08 SINGLE n 1.497 0.0107 1.497 0.0107 -XCV C14 C08 SINGLE y 1.401 0.0119 1.401 0.0119 -XCV C11 C14 DOUBLE y 1.379 0.0200 1.379 0.0200 -XCV C04 O15 DOUBLE n 1.231 0.0100 1.231 0.0100 -XCV C01 C02 SINGLE n 1.497 0.0100 1.497 0.0100 -XCV C04 N05 SINGLE n 1.337 0.0100 1.337 0.0100 -XCV C03 C04 SINGLE n 1.461 0.0100 1.461 0.0100 -XCV C02 C03 DOUBLE y 1.401 0.0182 1.401 0.0182 -XCV C18 C02 SINGLE y 1.384 0.0180 1.384 0.0180 -XCV C03 N16 SINGLE y 1.372 0.0100 1.372 0.0100 -XCV C08 N09 DOUBLE y 1.335 0.0100 1.335 0.0100 -XCV C18 C19 SINGLE n 1.468 0.0114 1.468 0.0114 -XCV C19 C22 SINGLE n 1.506 0.0100 1.506 0.0100 -XCV C17 C18 DOUBLE y 1.371 0.0100 1.371 0.0100 -XCV C17 N16 SINGLE y 1.352 0.0138 1.352 0.0138 -XCV C12 N13 TRIPLE n 1.149 0.0200 1.149 0.0200 -XCV C11 C12 SINGLE n 1.417 0.0100 1.417 0.0100 -XCV C11 N10 SINGLE y 1.340 0.0104 1.340 0.0104 -XCV N09 N10 SINGLE y 1.358 0.0120 1.358 0.0120 -XCV C22 C31 SINGLE y 1.386 0.0100 1.386 0.0100 -XCV C22 C23 DOUBLE y 1.389 0.0100 1.389 0.0100 -XCV C31 N30 DOUBLE y 1.341 0.0109 1.341 0.0109 -XCV C25 N30 SINGLE y 1.339 0.0111 1.339 0.0111 -XCV C23 C24 SINGLE y 1.386 0.0100 1.386 0.0100 -XCV C24 C25 DOUBLE y 1.383 0.0115 1.383 0.0115 -XCV C25 C26 SINGLE n 1.499 0.0100 1.499 0.0100 -XCV C26 F29 SINGLE n 1.330 0.0180 1.330 0.0180 -XCV C26 F28 SINGLE n 1.330 0.0180 1.330 0.0180 -XCV C26 F27 SINGLE n 1.330 0.0180 1.330 0.0180 -XCV C14 H141 SINGLE n 1.082 0.0130 0.944 0.0130 -XCV C17 H171 SINGLE n 1.082 0.0130 0.945 0.0191 -XCV C20 H202 SINGLE n 1.089 0.0100 0.981 0.0200 -XCV C20 H201 SINGLE n 1.089 0.0100 0.981 0.0200 -XCV C21 H212 SINGLE n 1.089 0.0100 0.981 0.0200 -XCV C21 H211 SINGLE n 1.089 0.0100 0.981 0.0200 -XCV C23 H231 SINGLE n 1.082 0.0130 0.946 0.0193 -XCV C24 H241 SINGLE n 1.082 0.0130 0.944 0.0192 -XCV C01 H013 SINGLE n 1.089 0.0100 0.971 0.0172 -XCV C01 H011 SINGLE n 1.089 0.0100 0.971 0.0172 -XCV C01 H012 SINGLE n 1.089 0.0100 0.971 0.0172 -XCV C06 H061 SINGLE n 1.089 0.0100 0.988 0.0164 -XCV C07 H072 SINGLE n 1.089 0.0100 0.980 0.0100 -XCV C07 H073 SINGLE n 1.089 0.0100 0.980 0.0100 -XCV C07 H071 SINGLE n 1.089 0.0100 0.980 0.0100 -XCV C31 H311 SINGLE n 1.082 0.0130 0.944 0.0200 -XCV N05 H051 SINGLE n 1.016 0.0100 0.874 0.0200 -XCV N10 H101 SINGLE n 1.016 0.0100 0.888 0.0200 -XCV N16 H161 SINGLE n 1.016 0.0100 0.854 0.0126 +XCV C06 C07 SINGLE n 1.516 0.0120 1.516 0.0120 +XCV C20 C21 SINGLE n 1.485 0.0148 1.485 0.0148 +XCV C19 C20 SINGLE n 1.520 0.0158 1.520 0.0158 +XCV C19 C21 SINGLE n 1.520 0.0158 1.520 0.0158 +XCV C06 N05 SINGLE n 1.459 0.0102 1.459 0.0102 +XCV C06 C08 SINGLE n 1.509 0.0169 1.509 0.0169 +XCV C14 C08 SINGLE y 1.364 0.0200 1.364 0.0200 +XCV C11 C14 DOUBLE y 1.418 0.0200 1.418 0.0200 +XCV C04 O15 DOUBLE n 1.232 0.0107 1.232 0.0107 +XCV C01 C02 SINGLE n 1.500 0.0100 1.500 0.0100 +XCV C04 N05 SINGLE n 1.343 0.0100 1.343 0.0100 +XCV C03 C04 SINGLE n 1.461 0.0100 1.461 0.0100 +XCV C02 C03 DOUBLE y 1.393 0.0110 1.393 0.0110 +XCV C18 C02 SINGLE y 1.381 0.0184 1.381 0.0184 +XCV C03 N16 SINGLE y 1.376 0.0100 1.376 0.0100 +XCV C08 N09 DOUBLE y 1.329 0.0200 1.329 0.0200 +XCV C18 C19 SINGLE n 1.469 0.0108 1.469 0.0108 +XCV C19 C22 SINGLE n 1.506 0.0100 1.506 0.0100 +XCV C17 C18 DOUBLE y 1.370 0.0100 1.370 0.0100 +XCV C17 N16 SINGLE y 1.352 0.0140 1.352 0.0140 +XCV C12 N13 TRIPLE n 1.141 0.0100 1.141 0.0100 +XCV C11 C12 SINGLE n 1.421 0.0100 1.421 0.0100 +XCV C11 N10 SINGLE y 1.341 0.0100 1.341 0.0100 +XCV N09 N10 SINGLE y 1.358 0.0200 1.358 0.0200 +XCV C22 C31 SINGLE y 1.386 0.0100 1.386 0.0100 +XCV C22 C23 DOUBLE y 1.391 0.0100 1.391 0.0100 +XCV C31 N30 DOUBLE y 1.339 0.0110 1.339 0.0110 +XCV C25 N30 SINGLE y 1.332 0.0100 1.332 0.0100 +XCV C23 C24 SINGLE y 1.384 0.0100 1.384 0.0100 +XCV C24 C25 DOUBLE y 1.375 0.0100 1.375 0.0100 +XCV C25 C26 SINGLE n 1.497 0.0110 1.497 0.0110 +XCV C26 F29 SINGLE n 1.328 0.0174 1.328 0.0174 +XCV C26 F28 SINGLE n 1.328 0.0174 1.328 0.0174 +XCV C26 F27 SINGLE n 1.328 0.0174 1.328 0.0174 +XCV C14 H141 SINGLE n 1.085 0.0150 0.944 0.0121 +XCV C17 H171 SINGLE n 1.085 0.0150 0.944 0.0195 +XCV C20 H202 SINGLE n 1.092 0.0100 0.984 0.0117 +XCV C20 H201 SINGLE n 1.092 0.0100 0.984 0.0117 +XCV C21 H212 SINGLE n 1.092 0.0100 0.984 0.0117 +XCV C21 H211 SINGLE n 1.092 0.0100 0.984 0.0117 +XCV C23 H231 SINGLE n 1.085 0.0150 0.946 0.0200 +XCV C24 H241 SINGLE n 1.085 0.0150 0.931 0.0200 +XCV C01 H013 SINGLE n 1.092 0.0100 0.971 0.0135 +XCV C01 H011 SINGLE n 1.092 0.0100 0.971 0.0135 +XCV C01 H012 SINGLE n 1.092 0.0100 0.971 0.0135 +XCV C06 H061 SINGLE n 1.092 0.0100 0.995 0.0100 +XCV C07 H072 SINGLE n 1.092 0.0100 0.974 0.0100 +XCV C07 H073 SINGLE n 1.092 0.0100 0.974 0.0100 +XCV C07 H071 SINGLE n 1.092 0.0100 0.974 0.0100 +XCV C31 H311 SINGLE n 1.085 0.0150 0.945 0.0200 +XCV N05 H051 SINGLE n 1.013 0.0120 0.859 0.0100 +XCV N10 H101 SINGLE n 1.013 0.0120 0.888 0.0200 +XCV N16 H161 SINGLE n 1.013 0.0120 0.854 0.0126 loop_ _chem_comp_angle.comp_id @@ -141,99 +197,99 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -XCV C14 C11 C12 127.465 2.24 -XCV C14 C11 N10 107.698 2.30 -XCV C12 C11 N10 124.837 1.50 -XCV N13 C12 C11 178.257 1.50 -XCV C08 C14 C11 107.625 2.27 -XCV C08 C14 H141 126.068 1.50 -XCV C11 C14 H141 126.307 1.50 -XCV C18 C17 N16 108.639 1.50 -XCV C18 C17 H171 125.927 1.50 -XCV N16 C17 H171 125.434 1.72 -XCV C02 C18 C19 126.187 3.00 -XCV C02 C18 C17 107.626 2.27 -XCV C19 C18 C17 126.187 3.00 -XCV C20 C19 C21 60.077 2.22 -XCV C20 C19 C18 119.528 1.50 -XCV C20 C19 C22 117.992 1.50 -XCV C21 C19 C18 119.528 1.50 -XCV C21 C19 C22 117.992 1.50 -XCV C18 C19 C22 109.471 3.00 -XCV C21 C20 C19 60.077 2.22 -XCV C21 C20 H202 117.823 1.50 -XCV C21 C20 H201 117.823 1.50 -XCV C19 C20 H202 117.166 1.50 -XCV C19 C20 H201 117.166 1.50 -XCV H202 C20 H201 114.868 1.50 -XCV C20 C21 C19 60.077 2.22 -XCV C20 C21 H212 117.823 1.50 -XCV C20 C21 H211 117.823 1.50 -XCV C19 C21 H212 117.166 1.50 -XCV C19 C21 H211 117.166 1.50 -XCV H212 C21 H211 114.868 1.50 -XCV C19 C22 C31 121.094 1.80 -XCV C19 C22 C23 121.032 1.50 -XCV C31 C22 C23 117.875 2.24 -XCV C22 C23 C24 120.355 1.50 -XCV C22 C23 H231 119.688 1.50 -XCV C24 C23 H231 119.957 1.50 -XCV C23 C24 C25 119.769 1.50 -XCV C23 C24 H241 119.834 1.50 -XCV C25 C24 H241 120.397 1.50 -XCV N30 C25 C24 121.462 1.50 -XCV N30 C25 C26 115.078 1.50 -XCV C24 C25 C26 123.459 1.50 -XCV C25 C26 F29 112.306 1.50 -XCV C25 C26 F28 112.306 1.50 -XCV C25 C26 F27 112.306 1.50 -XCV F29 C26 F28 106.502 1.50 -XCV F29 C26 F27 106.502 1.50 -XCV F28 C26 F27 106.502 1.50 -XCV C02 C01 H013 109.729 1.50 -XCV C02 C01 H011 109.729 1.50 -XCV C02 C01 H012 109.729 1.50 -XCV H013 C01 H011 109.190 1.68 -XCV H013 C01 H012 109.190 1.68 -XCV H011 C01 H012 109.190 1.68 -XCV C01 C02 C03 124.900 1.50 -XCV C01 C02 C18 127.474 2.23 -XCV C03 C02 C18 107.626 2.27 -XCV C04 C03 C02 132.248 3.00 -XCV C04 C03 N16 120.447 2.56 -XCV C02 C03 N16 107.306 1.50 -XCV O15 C04 N05 122.629 1.50 -XCV O15 C04 C03 120.734 1.50 -XCV N05 C04 C03 116.637 1.50 -XCV C07 C06 N05 109.333 1.50 -XCV C07 C06 C08 110.747 2.16 -XCV C07 C06 H061 107.855 1.50 -XCV N05 C06 C08 112.515 2.05 -XCV N05 C06 H061 107.712 1.50 -XCV C08 C06 H061 106.599 1.50 -XCV C06 C07 H072 109.476 1.50 -XCV C06 C07 H073 109.476 1.50 -XCV C06 C07 H071 109.476 1.50 -XCV H072 C07 H073 109.466 1.50 -XCV H072 C07 H071 109.466 1.50 -XCV H073 C07 H071 109.466 1.50 -XCV C06 C08 C14 130.922 1.54 -XCV C06 C08 N09 119.040 3.00 -XCV C14 C08 N09 110.038 1.50 -XCV C22 C31 N30 122.539 2.33 -XCV C22 C31 H311 118.756 1.50 -XCV N30 C31 H311 118.704 1.50 -XCV C06 N05 C04 122.153 1.70 -XCV C06 N05 H051 118.710 2.69 -XCV C04 N05 H051 119.137 1.50 -XCV C08 N09 N10 105.785 1.50 -XCV C11 N10 N09 108.853 1.50 -XCV C11 N10 H101 129.468 3.00 -XCV N09 N10 H101 121.679 3.00 -XCV C03 N16 C17 108.803 1.50 -XCV C03 N16 H161 125.275 2.32 -XCV C17 N16 H161 125.922 1.94 -XCV C31 N30 C25 118.000 1.50 +XCV C14 C11 C12 129.071 2.71 +XCV C14 C11 N10 107.387 3.00 +XCV C12 C11 N10 123.542 3.00 +XCV N13 C12 C11 180.000 3.00 +XCV C08 C14 C11 108.756 3.00 +XCV C08 C14 H141 126.009 1.50 +XCV C11 C14 H141 125.235 1.50 +XCV C18 C17 N16 108.530 1.50 +XCV C18 C17 H171 125.932 1.50 +XCV N16 C17 H171 125.538 3.00 +XCV C02 C18 C19 126.097 3.00 +XCV C02 C18 C17 107.805 3.00 +XCV C19 C18 C17 126.097 3.00 +XCV C20 C19 C21 57.008 1.50 +XCV C20 C19 C18 119.750 2.73 +XCV C20 C19 C22 118.109 1.50 +XCV C21 C19 C18 119.750 2.73 +XCV C21 C19 C22 118.109 1.50 +XCV C18 C19 C22 116.523 3.00 +XCV C21 C20 C19 60.033 3.00 +XCV C21 C20 H202 117.812 1.50 +XCV C21 C20 H201 117.812 1.50 +XCV C19 C20 H202 117.541 1.50 +XCV C19 C20 H201 117.541 1.50 +XCV H202 C20 H201 114.850 2.58 +XCV C20 C21 C19 60.033 3.00 +XCV C20 C21 H212 117.812 1.50 +XCV C20 C21 H211 117.812 1.50 +XCV C19 C21 H212 117.541 1.50 +XCV C19 C21 H211 117.541 1.50 +XCV H212 C21 H211 114.850 2.58 +XCV C19 C22 C31 120.967 3.00 +XCV C19 C22 C23 120.899 1.50 +XCV C31 C22 C23 118.134 3.00 +XCV C22 C23 C24 120.325 1.50 +XCV C22 C23 H231 119.726 1.50 +XCV C24 C23 H231 119.949 1.50 +XCV C23 C24 C25 119.631 1.50 +XCV C23 C24 H241 119.374 1.50 +XCV C25 C24 H241 120.995 1.50 +XCV N30 C25 C24 121.347 1.50 +XCV N30 C25 C26 115.967 1.50 +XCV C24 C25 C26 122.686 1.50 +XCV C25 C26 F29 112.750 1.99 +XCV C25 C26 F28 112.750 1.99 +XCV C25 C26 F27 112.750 1.99 +XCV F29 C26 F28 106.376 1.57 +XCV F29 C26 F27 106.376 1.57 +XCV F28 C26 F27 106.376 1.57 +XCV C02 C01 H013 109.590 1.50 +XCV C02 C01 H011 109.590 1.50 +XCV C02 C01 H012 109.590 1.50 +XCV H013 C01 H011 109.322 1.87 +XCV H013 C01 H012 109.322 1.87 +XCV H011 C01 H012 109.322 1.87 +XCV C01 C02 C03 124.599 2.48 +XCV C01 C02 C18 127.595 3.00 +XCV C03 C02 C18 107.805 3.00 +XCV C04 C03 C02 131.666 3.00 +XCV C04 C03 N16 121.220 3.00 +XCV C02 C03 N16 107.113 1.50 +XCV O15 C04 N05 123.119 1.50 +XCV O15 C04 C03 120.321 1.50 +XCV N05 C04 C03 116.560 1.96 +XCV C07 C06 N05 110.133 1.50 +XCV C07 C06 C08 111.604 1.50 +XCV C07 C06 H061 108.226 1.50 +XCV N05 C06 C08 109.559 3.00 +XCV N05 C06 H061 108.197 1.50 +XCV C08 C06 H061 107.671 1.50 +XCV C06 C07 H072 109.478 1.50 +XCV C06 C07 H073 109.478 1.50 +XCV C06 C07 H071 109.478 1.50 +XCV H072 C07 H073 109.469 1.50 +XCV H072 C07 H071 109.469 1.50 +XCV H073 C07 H071 109.469 1.50 +XCV C06 C08 C14 130.060 3.00 +XCV C06 C08 N09 120.379 3.00 +XCV C14 C08 N09 109.561 2.42 +XCV C22 C31 N30 122.555 3.00 +XCV C22 C31 H311 118.719 1.50 +XCV N30 C31 H311 118.727 1.50 +XCV C06 N05 C04 121.987 1.50 +XCV C06 N05 H051 118.862 2.43 +XCV C04 N05 H051 119.151 1.50 +XCV C08 N09 N10 105.563 3.00 +XCV C11 N10 N09 108.733 1.54 +XCV C11 N10 H101 129.858 3.00 +XCV N09 N10 H101 121.409 3.00 +XCV C03 N16 C17 108.746 1.50 +XCV C03 N16 H161 125.146 3.00 +XCV C17 N16 H161 126.107 3.00 +XCV C31 N30 C25 118.007 1.50 loop_ _chem_comp_tor.comp_id @@ -245,32 +301,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -XCV other_tor_1 N13 C12 C11 C14 90.000 10.0 1 -XCV const_19 C12 C11 C14 C08 180.000 10.0 2 -XCV const_54 C31 C22 C23 H231 180.000 10.0 2 -XCV const_40 H241 C24 C25 C26 0.000 10.0 2 -XCV sp2_sp3_34 C24 C25 C26 F29 -30.000 10.0 6 -XCV const_38 C23 C24 C25 C26 180.000 10.0 2 -XCV sp2_sp3_16 C18 C02 C01 H013 -30.000 10.0 6 -XCV const_12 C01 C02 C03 C04 0.000 10.0 2 -XCV sp2_sp3_19 C02 C18 C19 C22 150.000 10.0 6 -XCV const_15 C04 C03 N16 C17 180.000 10.0 2 -XCV sp2_sp2_6 C02 C03 C04 O15 0.000 5.0 2 -XCV sp3_sp3_21 N05 C06 C07 H071 60.000 10.0 3 -XCV sp2_sp3_10 N09 C08 C06 C07 -30.000 10.0 6 -XCV sp2_sp3_4 H051 N05 C06 C07 180.000 10.0 6 -XCV const_26 C06 C08 N09 N10 180.000 10.0 2 -XCV const_35 C24 C25 N30 C31 0.000 10.0 2 -XCV const_27 C08 N09 N10 C11 0.000 10.0 2 -XCV const_23 C06 C08 C14 C11 180.000 10.0 2 -XCV const_48 H171 C17 N16 H161 0.000 10.0 2 -XCV const_sp2_sp2_1 N16 C17 C18 C02 0.000 5.0 2 -XCV const_sp2_sp2_8 C01 C02 C18 C19 0.000 5.0 2 -XCV sp2_sp3_23 C17 C18 C19 C20 90.000 10.0 6 -XCV sp2_sp3_28 C23 C22 C19 C20 -30.000 10.0 6 -XCV const_33 C22 C31 N30 C25 0.000 10.0 2 -XCV sp2_sp3_32 N30 C25 C26 F28 -90.000 10.0 6 -XCV const_43 H231 C23 C24 C25 180.000 10.0 2 +XCV const_0 C12 C11 C14 C08 180.000 0.0 1 +XCV const_1 C12 C11 N10 H101 0.000 0.0 1 +XCV const_2 C23 C24 C25 C26 180.000 0.0 1 +XCV sp2_sp3_1 N30 C25 C26 F28 -90.000 20.0 6 +XCV const_3 C26 C25 N30 C31 180.000 0.0 1 +XCV sp2_sp3_2 C03 C02 C01 H011 -90.000 20.0 6 +XCV const_4 C01 C02 C03 C04 0.000 0.0 1 +XCV sp2_sp2_1 N16 C03 C04 N05 0.000 5.0 2 +XCV const_5 C04 C03 N16 C17 180.000 0.0 1 +XCV sp2_sp2_2 O15 C04 N05 C06 0.000 5.0 2 +XCV sp3_sp3_1 N05 C06 C07 H072 180.000 10.0 3 +XCV sp2_sp3_3 C14 C08 C06 N05 -90.000 20.0 6 +XCV sp2_sp3_4 C04 N05 C06 C07 0.000 20.0 6 +XCV const_6 C06 C08 N09 N10 180.000 0.0 1 +XCV const_7 C22 C31 N30 C25 0.000 0.0 1 +XCV const_8 C08 N09 N10 C11 0.000 0.0 1 +XCV const_9 C06 C08 C14 C11 180.000 0.0 1 +XCV const_10 C18 C17 N16 H161 180.000 0.0 1 +XCV const_11 N16 C17 C18 C02 0.000 0.0 1 +XCV const_12 C01 C02 C18 C19 0.000 0.0 1 +XCV sp2_sp3_5 C02 C18 C19 C21 30.000 20.0 6 +XCV sp2_sp3_6 C31 C22 C19 C18 -90.000 20.0 6 +XCV const_13 C19 C22 C31 N30 180.000 0.0 1 +XCV const_14 C19 C22 C23 H231 0.000 0.0 1 +XCV const_15 C22 C23 C24 C25 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -280,53 +335,78 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -XCV chir_1 C19 C22 C18 C20 both -XCV chir_2 C26 F29 F28 F27 both -XCV chir_3 C06 N05 C08 C07 negative +XCV chir_1 C06 N05 C08 C07 negative +XCV chir_2 C19 C22 C18 C20 both +XCV chir_3 C26 F29 F28 F27 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -XCV plan-1 C06 0.020 -XCV plan-1 C08 0.020 -XCV plan-1 C11 0.020 -XCV plan-1 C12 0.020 -XCV plan-1 C14 0.020 +XCV plan-1 C06 0.020 +XCV plan-1 C08 0.020 +XCV plan-1 C11 0.020 +XCV plan-1 C12 0.020 +XCV plan-1 C14 0.020 XCV plan-1 H101 0.020 XCV plan-1 H141 0.020 -XCV plan-1 N09 0.020 -XCV plan-1 N10 0.020 -XCV plan-2 C19 0.020 -XCV plan-2 C22 0.020 -XCV plan-2 C23 0.020 -XCV plan-2 C24 0.020 -XCV plan-2 C25 0.020 -XCV plan-2 C26 0.020 -XCV plan-2 C31 0.020 +XCV plan-1 N09 0.020 +XCV plan-1 N10 0.020 +XCV plan-2 C19 0.020 +XCV plan-2 C22 0.020 +XCV plan-2 C23 0.020 +XCV plan-2 C24 0.020 +XCV plan-2 C25 0.020 +XCV plan-2 C26 0.020 +XCV plan-2 C31 0.020 XCV plan-2 H231 0.020 XCV plan-2 H241 0.020 XCV plan-2 H311 0.020 -XCV plan-2 N30 0.020 -XCV plan-3 C01 0.020 -XCV plan-3 C02 0.020 -XCV plan-3 C03 0.020 -XCV plan-3 C04 0.020 -XCV plan-3 C17 0.020 -XCV plan-3 C18 0.020 -XCV plan-3 C19 0.020 +XCV plan-2 N30 0.020 +XCV plan-3 C01 0.020 +XCV plan-3 C02 0.020 +XCV plan-3 C03 0.020 +XCV plan-3 C04 0.020 +XCV plan-3 C17 0.020 +XCV plan-3 C18 0.020 +XCV plan-3 C19 0.020 XCV plan-3 H161 0.020 XCV plan-3 H171 0.020 -XCV plan-3 N16 0.020 -XCV plan-4 C03 0.020 -XCV plan-4 C04 0.020 -XCV plan-4 N05 0.020 -XCV plan-4 O15 0.020 -XCV plan-5 C04 0.020 -XCV plan-5 C06 0.020 +XCV plan-3 N16 0.020 +XCV plan-4 C03 0.020 +XCV plan-4 C04 0.020 +XCV plan-4 N05 0.020 +XCV plan-4 O15 0.020 +XCV plan-5 C04 0.020 +XCV plan-5 C06 0.020 XCV plan-5 H051 0.020 -XCV plan-5 N05 0.020 +XCV plan-5 N05 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +XCV ring-1 C11 YES +XCV ring-1 C14 YES +XCV ring-1 C08 YES +XCV ring-1 N09 YES +XCV ring-1 N10 YES +XCV ring-2 C22 YES +XCV ring-2 C23 YES +XCV ring-2 C24 YES +XCV ring-2 C25 YES +XCV ring-2 C31 YES +XCV ring-2 N30 YES +XCV ring-3 C17 YES +XCV ring-3 C18 YES +XCV ring-3 C02 YES +XCV ring-3 C03 YES +XCV ring-3 N16 YES +XCV ring-4 C19 NO +XCV ring-4 C20 NO +XCV ring-4 C21 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -334,20 +414,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -XCV SMILES ACDLabs 12.01 c1(nnc(c1)C(NC(c2c(c(cn2)C4(c3cnc(cc3)C(F)(F)F)CC4)C)=O)C)C#N -XCV InChI InChI 1.03 InChI=1S/C21H19F3N6O/c1-11-15(20(5-6-20)13-3-4-17(26-9-13)21(22,23)24)10-27-18(11)19(31)28-12(2)16-7-14(8-25)29-30-16/h3-4,7,9-10,12,27H,5-6H2,1-2H3,(H,28,31)(H,29,30)/t12-/m1/s1 -XCV InChIKey InChI 1.03 POQZTSJDTKESSW-GFCCVEGCSA-N -XCV SMILES_CANONICAL CACTVS 3.385 C[C@@H](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc(nc3)C(F)(F)F)c4cc([nH]n4)C#N -XCV SMILES CACTVS 3.385 C[CH](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc(nc3)C(F)(F)F)c4cc([nH]n4)C#N -XCV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1c(c[nH]c1C(=O)N[C@H](C)c2cc([nH]n2)C#N)C3(CC3)c4ccc(nc4)C(F)(F)F -XCV SMILES "OpenEye OEToolkits" 2.0.7 Cc1c(c[nH]c1C(=O)NC(C)c2cc([nH]n2)C#N)C3(CC3)c4ccc(nc4)C(F)(F)F +XCV SMILES ACDLabs 12.01 "c1(nnc(c1)C(NC(c2c(c(cn2)C4(c3cnc(cc3)C(F)(F)F)CC4)C)=O)C)C#N" +XCV InChI InChI 1.03 "InChI=1S/C21H19F3N6O/c1-11-15(20(5-6-20)13-3-4-17(26-9-13)21(22,23)24)10-27-18(11)19(31)28-12(2)16-7-14(8-25)29-30-16/h3-4,7,9-10,12,27H,5-6H2,1-2H3,(H,28,31)(H,29,30)/t12-/m1/s1" +XCV InChIKey InChI 1.03 POQZTSJDTKESSW-GFCCVEGCSA-N +XCV SMILES_CANONICAL CACTVS 3.385 "C[C@@H](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc(nc3)C(F)(F)F)c4cc([nH]n4)C#N" +XCV SMILES CACTVS 3.385 "C[CH](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc(nc3)C(F)(F)F)c4cc([nH]n4)C#N" +XCV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c[nH]c1C(=O)N[C@H](C)c2cc([nH]n2)C#N)C3(CC3)c4ccc(nc4)C(F)(F)F" +XCV SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(c[nH]c1C(=O)NC(C)c2cc([nH]n2)C#N)C3(CC3)c4ccc(nc4)C(F)(F)F" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -XCV acedrg 243 "dictionary generator" -XCV acedrg_database 11 "data source" -XCV rdkit 2017.03.2 "Chemoinformatics tool" -XCV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +XCV acedrg 326 "dictionary generator" +XCV acedrg_database 12 "data source" +XCV rdkit 2023.03.3 "Chemoinformatics tool" +XCV servalcat 0.4.120 'optimization tool' diff --git a/x/XE4.cif b/x/XE4.cif index 566a49dd5..b87691cf1 100644 --- a/x/XE4.cif +++ b/x/XE4.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,157 +7,227 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -XE4 XE4 "1,3-CYCLOHEXANEDIOL, 4-METHYLENE-5-[(2E)-[(1S,3AS,7AS)-OCTAHYDRO-1-(5-HYDROXY-5-METHYL-1,3-HEXADIYNYL)-7A-METHYL-4H-INDEN-4-YLIDENE]ETHYLIDENE]-, (1R,3S,5Z)" NON-POLYMER 63 29 . -# +XE4 XE4 "1,3-CYCLOHEXANEDIOL, 4-METHYLENE-5-[(2E)-[(1S,3AS,7AS)-OCTAHYDRO-1-(5-HYDROXY-5-METHYL-1,3-HEXADIYNYL)-7A-METHYL-4H-INDEN-4-YLIDENE]ETHYLIDENE]-, (1R,3S,5Z)" NON-POLYMER 63 29 . + data_comp_XE4 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -XE4 C1 C CH2 0 -0.201 38.947 39.135 -XE4 C2 C CH1 0 0.452 40.091 39.887 -XE4 C3 C CH2 0 1.694 40.547 39.142 -XE4 C4 C CH1 0 2.700 39.419 38.947 -XE4 C5 C CR6 0 2.089 38.101 38.520 -XE4 C6 C CR6 0 0.712 37.758 38.954 -XE4 C7 C C1 0 0.158 36.425 39.121 -XE4 C8 C C1 0 0.816 35.221 39.161 -XE4 C9 C CR6 0 0.382 34.035 38.712 -XE4 C10 C C2 0 2.855 37.233 37.871 -XE4 O1 O OH1 0 0.802 39.677 41.205 -XE4 O2 O OH1 0 3.700 39.878 38.033 -XE4 C11 C CH1 0 1.204 32.770 38.822 -XE4 C12 C CT 0 1.428 32.055 37.463 -XE4 C13 C CH2 0 0.044 31.748 36.884 -XE4 C14 C CH2 0 -0.836 32.993 36.757 -XE4 C15 C CH2 0 -0.961 33.771 38.075 -XE4 C16 C CH2 0 2.584 32.716 39.468 -XE4 C17 C CH2 0 3.154 31.346 39.043 -XE4 C18 C CH1 0 2.214 30.814 37.955 -XE4 C19 C CSP 0 2.935 30.110 36.877 -XE4 C20 C CSP 0 3.485 29.442 36.042 -XE4 C21 C CSP 0 3.965 28.602 35.026 -XE4 C22 C CSP 0 4.471 27.832 34.263 -XE4 C23 C CT 0 5.085 26.946 33.262 -XE4 C24 C CH3 0 4.065 26.591 32.195 -XE4 O3 O OH1 0 5.521 25.731 33.898 -XE4 C25 C CH3 0 6.305 27.618 32.662 -XE4 C26 C CH3 0 2.252 32.906 36.475 -XE4 H11A H H 0 -0.995 38.669 39.617 -XE4 H12 H H 0 -0.480 39.264 38.261 -XE4 H2 H H 0 -0.183 40.847 39.949 -XE4 H31 H H 0 2.122 41.276 39.644 -XE4 H32 H H 0 1.430 40.901 38.264 -XE4 H4 H H 0 3.154 39.266 39.815 -XE4 H7 H H 0 -0.773 36.390 39.229 -XE4 H8 H H 0 1.667 35.221 39.557 -XE4 H101 H H 0 2.481 36.462 37.477 -XE4 H102 H H 0 3.791 37.357 37.824 -XE4 HO1 H H 0 0.882 40.359 41.691 -XE4 HO2 H H 0 3.365 39.993 37.267 -XE4 H11 H H 0 0.658 32.150 39.350 -XE4 H131 H H 0 -0.410 31.098 37.457 -XE4 H132 H H 0 0.146 31.340 36.001 -XE4 H141 H H 0 -1.725 32.724 36.463 -XE4 H142 H H 0 -0.466 33.581 36.074 -XE4 H151 H H 0 -1.414 34.610 37.900 -XE4 H152 H H 0 -1.508 33.260 38.693 -XE4 H161 H H 0 2.516 32.780 40.441 -XE4 H162 H H 0 3.151 33.445 39.145 -XE4 H171 H H 0 3.179 30.735 39.814 -XE4 H172 H H 0 4.070 31.451 38.699 -XE4 H18 H H 0 1.564 30.165 38.359 -XE4 H241 H H 0 3.303 26.148 32.607 -XE4 H242 H H 0 4.472 25.994 31.543 -XE4 H243 H H 0 3.765 27.402 31.749 -XE4 HO3 H H 0 4.854 25.335 34.246 -XE4 H251 H H 0 6.743 27.006 32.045 -XE4 H252 H H 0 6.925 27.861 33.372 -XE4 H253 H H 0 6.032 28.420 32.183 -XE4 H261 H H 0 3.187 32.926 36.745 -XE4 H262 H H 0 1.909 33.815 36.452 -XE4 H263 H H 0 2.187 32.522 35.583 +XE4 C1 C1 C CH2 0 -0.168 39.032 38.852 +XE4 C2 C2 C CH1 0 0.307 40.095 39.834 +XE4 C3 C3 C CH2 0 1.713 40.554 39.508 +XE4 C4 C4 C CH1 0 2.741 39.437 39.413 +XE4 C5 C5 C CR6 0 2.249 38.265 38.580 +XE4 C6 C6 C CR6 0 0.791 37.859 38.712 +XE4 C7 C7 C C1 0 0.277 36.603 38.547 +XE4 C8 C8 C C1 0 0.940 35.309 38.755 +XE4 C9 C9 C CR6 0 0.444 34.058 38.566 +XE4 C10 C10 C C2 0 3.139 37.571 37.819 +XE4 O1 O1 O OH1 0 0.213 39.541 41.148 +XE4 O2 O2 O OH1 0 3.942 40.086 38.963 +XE4 C11 C11 C CH1 0 1.250 32.779 38.759 +XE4 C12 C12 C CT 0 1.351 31.917 37.455 +XE4 C13 C13 C CH2 0 -0.091 31.550 37.036 +XE4 C14 C14 C CH2 0 -1.062 32.741 36.957 +XE4 C15 C15 C CH2 0 -0.977 33.695 38.158 +XE4 C16 C16 C CH2 0 2.652 32.742 39.372 +XE4 C17 C17 C CH2 0 3.180 31.332 39.040 +XE4 C18 C18 C CH1 0 2.187 30.717 38.037 +XE4 C19 C19 C CSP 0 2.862 29.907 37.003 +XE4 C20 C20 C CSP 0 3.395 29.236 36.158 +XE4 C21 C21 C CSP 0 3.993 28.457 35.179 +XE4 C22 C22 C CSP 0 4.497 27.786 34.334 +XE4 C23 C23 C CT 0 5.115 26.956 33.280 +XE4 C24 C24 C CH3 0 4.085 26.677 32.191 +XE4 O3 O3 O OH1 0 5.577 25.715 33.839 +XE4 C25 C25 C CH3 0 6.348 27.670 32.743 +XE4 C26 C26 C CH3 0 2.080 32.635 36.275 +XE4 H11A H11A H H 0 -0.294 39.445 37.971 +XE4 H12 H12 H H 0 -1.043 38.702 39.150 +XE4 H2 H2 H H 0 -0.305 40.877 39.774 +XE4 H31 H31 H H 0 2.003 41.187 40.199 +XE4 H32 H32 H H 0 1.697 41.041 38.655 +XE4 H4 H4 H H 0 2.911 39.107 40.330 +XE4 H7 H7 H H 0 -0.613 36.565 38.243 +XE4 H8 H8 H H 0 1.817 35.364 39.087 +XE4 H101 H101 H H 0 2.857 36.879 37.227 +XE4 H102 H102 H H 0 4.082 37.723 37.848 +XE4 HO1 HO1 H H 0 0.319 40.142 41.729 +XE4 HO2 HO2 H H 0 4.615 39.615 39.154 +XE4 H11 H11 H H 0 0.705 32.251 39.395 +XE4 H131 H131 H H 0 -0.458 30.902 37.674 +XE4 H132 H132 H H 0 -0.070 31.107 36.161 +XE4 H141 H141 H H 0 -1.975 32.398 36.895 +XE4 H142 H142 H H 0 -0.886 33.246 36.139 +XE4 H151 H151 H H 0 -1.476 34.508 37.937 +XE4 H152 H152 H H 0 -1.430 33.276 38.921 +XE4 H161 H161 H H 0 2.611 32.879 40.343 +XE4 H162 H162 H H 0 3.230 33.434 38.982 +XE4 H171 H171 H H 0 3.234 30.793 39.852 +XE4 H172 H172 H H 0 4.077 31.391 38.655 +XE4 H18 H18 H H 0 1.583 30.112 38.536 +XE4 H241 H241 H H 0 4.482 26.123 31.496 +XE4 H242 H242 H H 0 3.780 27.517 31.803 +XE4 H243 H243 H H 0 3.325 26.210 32.579 +XE4 HO3 HO3 H H 0 4.967 25.322 34.282 +XE4 H251 H251 H H 0 6.979 27.813 33.470 +XE4 H252 H252 H H 0 6.093 28.531 32.367 +XE4 H253 H253 H H 0 6.771 27.126 32.055 +XE4 H261 H261 H H 0 2.011 32.092 35.466 +XE4 H262 H262 H H 0 3.024 32.767 36.479 +XE4 H263 H263 H H 0 1.674 33.504 36.105 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +XE4 C1 C[6](C[6]C[6]HO)(C[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +XE4 C2 C[6](C[6]C[6]HH)2(OH)(H){1|H<1>,1|O<2>,2|C<3>} +XE4 C3 C[6](C[6]C[6]HO)2(H)2{2|C<3>,2|H<1>} +XE4 C4 C[6](C[6]C[6]HH)(C[6]C[6]C)(OH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>} +XE4 C5 C[6](C[6]C[6]HO)(C[6]C[6]C)(CHH){1|C<4>,4|H<1>} +XE4 C6 C[6](C[6]C[6]HH)(C[6]C[6]C)(CCH){1|C<4>,2|H<1>,2|O<2>} +XE4 C7 C(C[6]C[6]2)(CC[6]H)(H) +XE4 C8 C(C[6]C[5,6]C[6])(CC[6]H)(H) +XE4 C9 C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCH){4|C<4>,4|H<1>} +XE4 C10 C(C[6]C[6]2)(H)2 +XE4 O1 O(C[6]C[6]2H)(H) +XE4 O2 O(C[6]C[6]2H)(H) +XE4 C11 C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]C)(H){1|C<2>,1|C<4>,7|H<1>} +XE4 C12 C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>} +XE4 C13 C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(H)2{1|C<2>,1|C<3>,2|C<4>,4|H<1>} +XE4 C14 C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(H)2{1|C<3>,3|C<4>} +XE4 C15 C[6](C[6]C[5,6]C)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>} +XE4 C16 C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(H)2{1|C<2>,1|C<3>,1|H<1>,3|C<4>} +XE4 C17 C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,1|H<1>,2|C<4>} +XE4 C18 C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(H){1|C<3>,1|C<4>,5|H<1>} +XE4 C19 C(C[5]C[5,6]C[5]H)(CC) +XE4 C20 C(CC[5])(CC) +XE4 C21 C(CC)2 +XE4 C22 C(CCCO)(CC) +XE4 C23 C(CH3)2(CC)(OH) +XE4 C24 C(CCCO)(H)3 +XE4 O3 O(CC3)(H) +XE4 C25 C(CCCO)(H)3 +XE4 C26 C(C[5,6]C[5,6]C[5]C[6])(H)3 +XE4 H11A H(C[6]C[6]2H) +XE4 H12 H(C[6]C[6]2H) +XE4 H2 H(C[6]C[6]2O) +XE4 H31 H(C[6]C[6]2H) +XE4 H32 H(C[6]C[6]2H) +XE4 H4 H(C[6]C[6]2O) +XE4 H7 H(CC[6]C) +XE4 H8 H(CC[6]C) +XE4 H101 H(CC[6]H) +XE4 H102 H(CC[6]H) +XE4 HO1 H(OC[6]) +XE4 HO2 H(OC[6]) +XE4 H11 H(C[5,6]C[5,6]C[5]C[6]) +XE4 H131 H(C[6]C[5,6]C[6]H) +XE4 H132 H(C[6]C[5,6]C[6]H) +XE4 H141 H(C[6]C[6]2H) +XE4 H142 H(C[6]C[6]2H) +XE4 H151 H(C[6]C[6]2H) +XE4 H152 H(C[6]C[6]2H) +XE4 H161 H(C[5]C[5,6]C[5]H) +XE4 H162 H(C[5]C[5,6]C[5]H) +XE4 H171 H(C[5]C[5]2H) +XE4 H172 H(C[5]C[5]2H) +XE4 H18 H(C[5]C[5,6]C[5]C) +XE4 H241 H(CCHH) +XE4 H242 H(CCHH) +XE4 H243 H(CCHH) +XE4 HO3 H(OC) +XE4 H251 H(CCHH) +XE4 H252 H(CCHH) +XE4 H253 H(CCHH) +XE4 H261 H(CC[5,6]HH) +XE4 H262 H(CC[5,6]HH) +XE4 H263 H(CC[5,6]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -XE4 C1 C2 SINGLE n 1.518 0.0127 1.518 0.0127 -XE4 C1 C6 SINGLE n 1.507 0.0100 1.507 0.0100 -XE4 C2 C3 SINGLE n 1.519 0.0123 1.519 0.0123 -XE4 C2 O1 SINGLE n 1.425 0.0100 1.425 0.0100 -XE4 C3 C4 SINGLE n 1.520 0.0127 1.520 0.0127 -XE4 C4 C5 SINGLE n 1.505 0.0100 1.505 0.0100 -XE4 C4 O2 SINGLE n 1.427 0.0123 1.427 0.0123 -XE4 C5 C6 SINGLE n 1.446 0.0200 1.446 0.0200 -XE4 C5 C10 DOUBLE n 1.323 0.0100 1.323 0.0100 -XE4 C6 C7 DOUBLE n 1.432 0.0200 1.432 0.0200 -XE4 C7 C8 SINGLE n 1.362 0.0200 1.362 0.0200 -XE4 C8 C9 DOUBLE n 1.334 0.0110 1.334 0.0110 -XE4 C9 C11 SINGLE n 1.506 0.0107 1.506 0.0107 -XE4 C9 C15 SINGLE n 1.504 0.0100 1.504 0.0100 -XE4 C11 C12 SINGLE n 1.548 0.0100 1.548 0.0100 -XE4 C11 C16 SINGLE n 1.522 0.0100 1.522 0.0100 -XE4 C12 C13 SINGLE n 1.530 0.0100 1.530 0.0100 -XE4 C12 C18 SINGLE n 1.543 0.0166 1.543 0.0166 -XE4 C12 C26 SINGLE n 1.536 0.0100 1.536 0.0100 -XE4 C13 C14 SINGLE n 1.527 0.0100 1.527 0.0100 -XE4 C14 C15 SINGLE n 1.532 0.0100 1.532 0.0100 -XE4 C16 C17 SINGLE n 1.532 0.0186 1.532 0.0186 -XE4 C17 C18 SINGLE n 1.528 0.0138 1.528 0.0138 -XE4 C18 C19 SINGLE n 1.473 0.0107 1.473 0.0107 -XE4 C19 C20 TRIPLE n 1.200 0.0200 1.200 0.0200 -XE4 C20 C21 SINGLE n 1.398 0.0200 1.398 0.0200 -XE4 C21 C22 TRIPLE n 1.193 0.0100 1.193 0.0100 -XE4 C22 C23 SINGLE n 1.470 0.0134 1.470 0.0134 -XE4 C23 C24 SINGLE n 1.517 0.0132 1.517 0.0132 -XE4 C23 O3 SINGLE n 1.437 0.0100 1.437 0.0100 -XE4 C23 C25 SINGLE n 1.517 0.0132 1.517 0.0132 -XE4 C1 H11A SINGLE n 1.089 0.0100 0.970 0.0100 -XE4 C1 H12 SINGLE n 1.089 0.0100 0.970 0.0100 -XE4 C2 H2 SINGLE n 1.089 0.0100 0.989 0.0104 -XE4 C3 H31 SINGLE n 1.089 0.0100 0.983 0.0157 -XE4 C3 H32 SINGLE n 1.089 0.0100 0.983 0.0157 -XE4 C4 H4 SINGLE n 1.089 0.0100 0.991 0.0200 -XE4 C7 H7 SINGLE n 1.082 0.0130 0.938 0.0146 -XE4 C8 H8 SINGLE n 1.082 0.0130 0.940 0.0103 -XE4 C10 H101 SINGLE n 1.082 0.0130 0.946 0.0200 -XE4 C10 H102 SINGLE n 1.082 0.0130 0.946 0.0200 -XE4 O1 HO1 SINGLE n 0.970 0.0120 0.841 0.0200 -XE4 O2 HO2 SINGLE n 0.970 0.0120 0.843 0.0200 -XE4 C11 H11 SINGLE n 1.089 0.0100 0.980 0.0100 -XE4 C13 H131 SINGLE n 1.089 0.0100 0.978 0.0187 -XE4 C13 H132 SINGLE n 1.089 0.0100 0.978 0.0187 -XE4 C14 H141 SINGLE n 1.089 0.0100 0.974 0.0100 -XE4 C14 H142 SINGLE n 1.089 0.0100 0.974 0.0100 -XE4 C15 H151 SINGLE n 1.089 0.0100 0.970 0.0100 -XE4 C15 H152 SINGLE n 1.089 0.0100 0.970 0.0100 -XE4 C16 H161 SINGLE n 1.089 0.0100 0.978 0.0139 -XE4 C16 H162 SINGLE n 1.089 0.0100 0.978 0.0139 -XE4 C17 H171 SINGLE n 1.089 0.0100 0.984 0.0105 -XE4 C17 H172 SINGLE n 1.089 0.0100 0.984 0.0105 -XE4 C18 H18 SINGLE n 1.089 0.0100 1.003 0.0200 -XE4 C24 H241 SINGLE n 1.089 0.0100 0.973 0.0146 -XE4 C24 H242 SINGLE n 1.089 0.0100 0.973 0.0146 -XE4 C24 H243 SINGLE n 1.089 0.0100 0.973 0.0146 -XE4 O3 HO3 SINGLE n 0.970 0.0120 0.848 0.0200 -XE4 C25 H251 SINGLE n 1.089 0.0100 0.973 0.0146 -XE4 C25 H252 SINGLE n 1.089 0.0100 0.973 0.0146 -XE4 C25 H253 SINGLE n 1.089 0.0100 0.973 0.0146 -XE4 C26 H261 SINGLE n 1.089 0.0100 0.974 0.0200 -XE4 C26 H262 SINGLE n 1.089 0.0100 0.974 0.0200 -XE4 C26 H263 SINGLE n 1.089 0.0100 0.974 0.0200 +XE4 C1 C2 SINGLE n 1.518 0.0100 1.518 0.0100 +XE4 C1 C6 SINGLE n 1.513 0.0100 1.513 0.0100 +XE4 C2 C3 SINGLE n 1.508 0.0100 1.508 0.0100 +XE4 C2 O1 SINGLE n 1.426 0.0113 1.426 0.0113 +XE4 C3 C4 SINGLE n 1.516 0.0101 1.516 0.0101 +XE4 C4 C5 SINGLE n 1.508 0.0100 1.508 0.0100 +XE4 C4 O2 SINGLE n 1.435 0.0100 1.435 0.0100 +XE4 C5 C6 SINGLE n 1.462 0.0200 1.462 0.0200 +XE4 C5 C10 DOUBLE n 1.331 0.0200 1.331 0.0200 +XE4 C6 C7 DOUBLE n 1.345 0.0148 1.345 0.0148 +XE4 C7 C8 SINGLE n 1.452 0.0154 1.452 0.0154 +XE4 C8 C9 DOUBLE n 1.335 0.0127 1.335 0.0127 +XE4 C9 C11 SINGLE n 1.506 0.0100 1.506 0.0100 +XE4 C9 C15 SINGLE n 1.508 0.0100 1.508 0.0100 +XE4 C11 C12 SINGLE n 1.550 0.0100 1.550 0.0100 +XE4 C11 C16 SINGLE n 1.522 0.0100 1.522 0.0100 +XE4 C12 C13 SINGLE n 1.530 0.0100 1.530 0.0100 +XE4 C12 C18 SINGLE n 1.542 0.0158 1.542 0.0158 +XE4 C12 C26 SINGLE n 1.537 0.0106 1.537 0.0106 +XE4 C13 C14 SINGLE n 1.528 0.0100 1.528 0.0100 +XE4 C14 C15 SINGLE n 1.529 0.0100 1.529 0.0100 +XE4 C16 C17 SINGLE n 1.532 0.0185 1.532 0.0185 +XE4 C17 C18 SINGLE n 1.528 0.0143 1.528 0.0143 +XE4 C18 C19 SINGLE n 1.471 0.0139 1.471 0.0139 +XE4 C19 C20 TRIPLE n 1.204 0.0200 1.204 0.0200 +XE4 C20 C21 SINGLE n 1.388 0.0200 1.388 0.0200 +XE4 C21 C22 TRIPLE n 1.191 0.0126 1.191 0.0126 +XE4 C22 C23 SINGLE n 1.477 0.0103 1.477 0.0103 +XE4 C23 C24 SINGLE n 1.519 0.0100 1.519 0.0100 +XE4 C23 O3 SINGLE n 1.435 0.0100 1.435 0.0100 +XE4 C23 C25 SINGLE n 1.519 0.0100 1.519 0.0100 +XE4 C1 H11A SINGLE n 1.092 0.0100 0.981 0.0104 +XE4 C1 H12 SINGLE n 1.092 0.0100 0.981 0.0104 +XE4 C2 H2 SINGLE n 1.092 0.0100 0.995 0.0100 +XE4 C3 H31 SINGLE n 1.092 0.0100 0.981 0.0152 +XE4 C3 H32 SINGLE n 1.092 0.0100 0.981 0.0152 +XE4 C4 H4 SINGLE n 1.092 0.0100 0.989 0.0200 +XE4 C7 H7 SINGLE n 1.085 0.0150 0.943 0.0200 +XE4 C8 H8 SINGLE n 1.085 0.0150 0.941 0.0102 +XE4 C10 H101 SINGLE n 1.085 0.0150 0.954 0.0200 +XE4 C10 H102 SINGLE n 1.085 0.0150 0.954 0.0200 +XE4 O1 HO1 SINGLE n 0.972 0.0180 0.840 0.0200 +XE4 O2 HO2 SINGLE n 0.972 0.0180 0.842 0.0200 +XE4 C11 H11 SINGLE n 1.092 0.0100 0.987 0.0100 +XE4 C13 H131 SINGLE n 1.092 0.0100 0.980 0.0100 +XE4 C13 H132 SINGLE n 1.092 0.0100 0.980 0.0100 +XE4 C14 H141 SINGLE n 1.092 0.0100 0.977 0.0100 +XE4 C14 H142 SINGLE n 1.092 0.0100 0.977 0.0100 +XE4 C15 H151 SINGLE n 1.092 0.0100 0.981 0.0101 +XE4 C15 H152 SINGLE n 1.092 0.0100 0.981 0.0101 +XE4 C16 H161 SINGLE n 1.092 0.0100 0.982 0.0108 +XE4 C16 H162 SINGLE n 1.092 0.0100 0.982 0.0108 +XE4 C17 H171 SINGLE n 1.092 0.0100 0.977 0.0173 +XE4 C17 H172 SINGLE n 1.092 0.0100 0.977 0.0173 +XE4 C18 H18 SINGLE n 1.092 0.0100 0.986 0.0200 +XE4 C24 H241 SINGLE n 1.092 0.0100 0.973 0.0153 +XE4 C24 H242 SINGLE n 1.092 0.0100 0.973 0.0153 +XE4 C24 H243 SINGLE n 1.092 0.0100 0.973 0.0153 +XE4 O3 HO3 SINGLE n 0.972 0.0180 0.846 0.0200 +XE4 C25 H251 SINGLE n 1.092 0.0100 0.973 0.0153 +XE4 C25 H252 SINGLE n 1.092 0.0100 0.973 0.0153 +XE4 C25 H253 SINGLE n 1.092 0.0100 0.973 0.0153 +XE4 C26 H261 SINGLE n 1.092 0.0100 0.975 0.0200 +XE4 C26 H262 SINGLE n 1.092 0.0100 0.975 0.0200 +XE4 C26 H263 SINGLE n 1.092 0.0100 0.975 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -166,127 +235,128 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -XE4 C2 C1 C6 112.021 2.38 -XE4 C2 C1 H11A 109.059 1.50 -XE4 C2 C1 H12 109.059 1.50 -XE4 C6 C1 H11A 109.066 1.50 -XE4 C6 C1 H12 109.066 1.50 -XE4 H11A C1 H12 107.887 1.50 -XE4 C1 C2 C3 110.299 1.50 -XE4 C1 C2 O1 109.943 1.55 -XE4 C1 C2 H2 109.453 2.12 -XE4 C3 C2 O1 109.687 1.93 -XE4 C3 C2 H2 109.129 1.50 -XE4 O1 C2 H2 108.828 1.50 -XE4 C2 C3 C4 111.771 1.52 -XE4 C2 C3 H31 109.270 1.50 -XE4 C2 C3 H32 109.270 1.50 -XE4 C4 C3 H31 109.196 1.50 -XE4 C4 C3 H32 109.196 1.50 -XE4 H31 C3 H32 107.857 1.50 -XE4 C3 C4 C5 112.021 2.38 -XE4 C3 C4 O2 110.395 1.93 -XE4 C3 C4 H4 108.845 1.61 -XE4 C5 C4 O2 111.629 1.74 -XE4 C5 C4 H4 108.629 1.67 -XE4 O2 C4 H4 107.694 1.50 -XE4 C4 C5 C6 119.583 3.00 -XE4 C4 C5 C10 119.026 1.50 -XE4 C6 C5 C10 121.391 1.50 -XE4 C1 C6 C5 114.648 1.50 -XE4 C1 C6 C7 120.382 1.50 -XE4 C5 C6 C7 124.971 1.50 -XE4 C6 C7 C8 127.182 1.50 -XE4 C6 C7 H7 115.964 1.50 -XE4 C8 C7 H7 116.854 1.56 -XE4 C7 C8 C9 125.644 2.77 -XE4 C7 C8 H8 118.064 1.56 -XE4 C9 C8 H8 116.291 1.53 -XE4 C8 C9 C11 121.876 1.50 -XE4 C8 C9 C15 124.694 1.50 -XE4 C11 C9 C15 113.430 2.23 -XE4 C5 C10 H101 120.257 1.50 -XE4 C5 C10 H102 120.257 1.50 -XE4 H101 C10 H102 119.487 2.66 -XE4 C2 O1 HO1 108.820 1.99 -XE4 C4 O2 HO2 109.127 2.79 -XE4 C9 C11 C12 113.565 1.50 -XE4 C9 C11 C16 119.251 3.00 -XE4 C9 C11 H11 107.579 1.77 -XE4 C12 C11 C16 103.847 1.50 -XE4 C12 C11 H11 105.939 1.50 -XE4 C16 C11 H11 105.970 1.50 -XE4 C11 C12 C13 107.382 1.50 -XE4 C11 C12 C18 102.638 2.08 -XE4 C11 C12 C26 110.993 1.50 -XE4 C13 C12 C18 114.438 2.67 -XE4 C13 C12 C26 111.010 1.50 -XE4 C18 C12 C26 110.395 1.68 -XE4 C12 C13 C14 112.828 1.50 -XE4 C12 C13 H131 109.703 1.50 -XE4 C12 C13 H132 109.703 1.50 -XE4 C14 C13 H131 109.396 1.50 -XE4 C14 C13 H132 109.396 1.50 -XE4 H131 C13 H132 107.912 1.50 -XE4 C13 C14 C15 111.930 1.50 -XE4 C13 C14 H141 109.250 1.50 -XE4 C13 C14 H142 109.250 1.50 -XE4 C15 C14 H141 109.240 1.50 -XE4 C15 C14 H142 109.240 1.50 -XE4 H141 C14 H142 107.912 1.50 -XE4 C9 C15 C14 111.193 1.50 -XE4 C9 C15 H151 108.984 1.50 -XE4 C9 C15 H152 108.984 1.50 -XE4 C14 C15 H151 109.046 1.50 -XE4 C14 C15 H152 109.046 1.50 -XE4 H151 C15 H152 107.904 1.50 -XE4 C11 C16 C17 103.717 1.50 -XE4 C11 C16 H161 111.016 1.50 -XE4 C11 C16 H162 111.016 1.50 -XE4 C17 C16 H161 111.137 1.50 -XE4 C17 C16 H162 111.137 1.50 -XE4 H161 C16 H162 108.883 1.50 -XE4 C16 C17 C18 104.499 1.79 -XE4 C16 C17 H171 110.337 1.50 -XE4 C16 C17 H172 110.337 1.50 -XE4 C18 C17 H171 110.886 1.50 -XE4 C18 C17 H172 110.886 1.50 -XE4 H171 C17 H172 108.534 1.50 -XE4 C12 C18 C17 104.990 1.50 -XE4 C12 C18 C19 111.322 1.95 -XE4 C12 C18 H18 109.034 1.57 -XE4 C17 C18 C19 111.690 2.21 -XE4 C17 C18 H18 110.414 1.64 -XE4 C19 C18 H18 108.916 2.10 -XE4 C18 C19 C20 175.946 2.62 -XE4 C19 C20 C21 177.906 1.59 -XE4 C20 C21 C22 180.000 3.00 -XE4 C21 C22 C23 180.000 3.00 -XE4 C22 C23 C24 109.773 1.50 -XE4 C22 C23 O3 109.282 1.50 -XE4 C22 C23 C25 109.773 1.50 -XE4 C24 C23 O3 107.932 2.16 -XE4 C24 C23 C25 111.537 1.50 -XE4 O3 C23 C25 107.932 2.16 -XE4 C23 C24 H241 109.579 1.50 -XE4 C23 C24 H242 109.579 1.50 -XE4 C23 C24 H243 109.579 1.50 -XE4 H241 C24 H242 109.441 1.50 -XE4 H241 C24 H243 109.441 1.50 -XE4 H242 C24 H243 109.441 1.50 -XE4 C23 O3 HO3 109.320 1.50 -XE4 C23 C25 H251 109.579 1.50 -XE4 C23 C25 H252 109.579 1.50 -XE4 C23 C25 H253 109.579 1.50 -XE4 H251 C25 H252 109.441 1.50 -XE4 H251 C25 H253 109.441 1.50 -XE4 H252 C25 H253 109.441 1.50 -XE4 C12 C26 H261 109.618 1.50 -XE4 C12 C26 H262 109.618 1.50 -XE4 C12 C26 H263 109.618 1.50 -XE4 H261 C26 H262 109.337 1.50 -XE4 H261 C26 H263 109.337 1.50 -XE4 H262 C26 H263 109.337 1.50 +XE4 C2 C1 C6 111.996 1.91 +XE4 C2 C1 H11A 109.206 1.50 +XE4 C2 C1 H12 109.206 1.50 +XE4 C6 C1 H11A 109.188 1.50 +XE4 C6 C1 H12 109.188 1.50 +XE4 H11A C1 H12 107.917 1.50 +XE4 C1 C2 C3 110.513 1.50 +XE4 C1 C2 O1 108.616 3.00 +XE4 C1 C2 H2 108.851 1.50 +XE4 C3 C2 O1 109.247 2.88 +XE4 C3 C2 H2 108.887 1.50 +XE4 O1 C2 H2 108.885 1.50 +XE4 C2 C3 C4 111.771 2.30 +XE4 C2 C3 H31 109.198 1.50 +XE4 C2 C3 H32 109.198 1.50 +XE4 C4 C3 H31 109.178 1.50 +XE4 C4 C3 H32 109.178 1.50 +XE4 H31 C3 H32 107.889 1.50 +XE4 C3 C4 C5 112.105 1.50 +XE4 C3 C4 O2 110.440 3.00 +XE4 C3 C4 H4 108.751 2.28 +XE4 C5 C4 O2 111.152 3.00 +XE4 C5 C4 H4 108.555 1.63 +XE4 O2 C4 H4 107.834 1.50 +XE4 C4 C5 C6 119.611 3.00 +XE4 C4 C5 C10 118.951 1.50 +XE4 C6 C5 C10 121.438 1.50 +XE4 C1 C6 C5 115.924 3.00 +XE4 C1 C6 C7 120.230 1.50 +XE4 C5 C6 C7 123.846 1.50 +XE4 C6 C7 C8 127.143 1.50 +XE4 C6 C7 H7 116.477 1.50 +XE4 C8 C7 H7 116.380 1.50 +XE4 C7 C8 C9 126.450 1.50 +XE4 C7 C8 H8 116.799 1.50 +XE4 C9 C8 H8 116.751 1.50 +XE4 C8 C9 C11 123.246 1.50 +XE4 C8 C9 C15 125.529 1.50 +XE4 C11 C9 C15 111.225 1.50 +XE4 C5 C10 H101 121.271 2.78 +XE4 C5 C10 H102 121.271 2.78 +XE4 H101 C10 H102 117.458 3.00 +XE4 C2 O1 HO1 108.762 3.00 +XE4 C4 O2 HO2 108.704 3.00 +XE4 C9 C11 C12 113.315 1.50 +XE4 C9 C11 C16 120.660 1.50 +XE4 C9 C11 H11 105.914 1.50 +XE4 C12 C11 C16 104.025 1.50 +XE4 C12 C11 H11 106.023 1.50 +XE4 C16 C11 H11 106.047 1.50 +XE4 C11 C12 C13 107.562 1.50 +XE4 C11 C12 C18 102.599 3.00 +XE4 C11 C12 C26 110.956 1.50 +XE4 C13 C12 C18 114.715 3.00 +XE4 C13 C12 C26 110.678 1.50 +XE4 C18 C12 C26 110.064 2.66 +XE4 C12 C13 C14 111.695 1.50 +XE4 C12 C13 H131 109.480 1.50 +XE4 C12 C13 H132 109.480 1.50 +XE4 C14 C13 H131 109.257 1.50 +XE4 C14 C13 H132 109.257 1.50 +XE4 H131 C13 H132 107.913 1.50 +XE4 C13 C14 C15 112.049 1.50 +XE4 C13 C14 H141 109.273 1.50 +XE4 C13 C14 H142 109.273 1.50 +XE4 C15 C14 H141 109.144 1.50 +XE4 C15 C14 H142 109.144 1.50 +XE4 H141 C14 H142 107.897 1.74 +XE4 C9 C15 C14 112.831 1.50 +XE4 C9 C15 H151 109.019 1.50 +XE4 C9 C15 H152 109.019 1.50 +XE4 C14 C15 H151 108.820 1.50 +XE4 C14 C15 H152 108.820 1.50 +XE4 H151 C15 H152 107.725 1.50 +XE4 C11 C16 C17 103.898 1.50 +XE4 C11 C16 H161 110.979 1.50 +XE4 C11 C16 H162 110.979 1.50 +XE4 C17 C16 H161 111.011 1.50 +XE4 C17 C16 H162 111.011 1.50 +XE4 H161 C16 H162 108.831 1.50 +XE4 C16 C17 C18 104.449 3.00 +XE4 C16 C17 H171 110.423 1.50 +XE4 C16 C17 H172 110.423 1.50 +XE4 C18 C17 H171 111.120 1.50 +XE4 C18 C17 H172 111.120 1.50 +XE4 H171 C17 H172 108.440 1.94 +XE4 C12 C18 C17 104.915 1.50 +XE4 C12 C18 C19 111.400 1.73 +XE4 C12 C18 H18 108.863 2.24 +XE4 C17 C18 C19 111.454 3.00 +XE4 C17 C18 H18 108.974 1.50 +XE4 C19 C18 H18 108.982 1.88 +XE4 C18 C19 C20 180.000 3.00 +XE4 C19 C20 C21 180.000 3.00 +XE4 C20 C21 C22 180.000 3.00 +XE4 C21 C22 C23 180.000 3.00 +XE4 C22 C23 C24 109.618 1.50 +XE4 C22 C23 O3 109.989 1.50 +XE4 C22 C23 C25 109.618 1.50 +XE4 C24 C23 O3 108.191 3.00 +XE4 C24 C23 C25 111.160 1.50 +XE4 O3 C23 C25 108.191 3.00 +XE4 C23 C24 H241 109.503 1.50 +XE4 C23 C24 H242 109.503 1.50 +XE4 C23 C24 H243 109.503 1.50 +XE4 H241 C24 H242 109.423 1.92 +XE4 H241 C24 H243 109.423 1.92 +XE4 H242 C24 H243 109.423 1.92 +XE4 C23 O3 HO3 108.762 3.00 +XE4 C23 C25 H251 109.503 1.50 +XE4 C23 C25 H252 109.503 1.50 +XE4 C23 C25 H253 109.503 1.50 +XE4 H251 C25 H252 109.423 1.92 +XE4 H251 C25 H253 109.423 1.92 +XE4 H252 C25 H253 109.423 1.92 +XE4 C12 C26 H261 109.522 1.50 +XE4 C12 C26 H262 109.522 1.50 +XE4 C12 C26 H263 109.522 1.50 +XE4 H261 C26 H262 109.325 1.85 +XE4 H261 C26 H263 109.325 1.85 +XE4 H262 C26 H263 109.325 1.85 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -297,35 +367,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -XE4 sp3_sp3_65 C6 C1 C2 O1 180.000 10.0 3 -XE4 sp2_sp3_16 C7 C6 C1 C2 180.000 10.0 6 -XE4 sp3_sp3_3 C9 C11 C12 C26 180.000 10.0 3 -XE4 sp3_sp3_100 C9 C11 C16 C17 60.000 10.0 3 -XE4 sp3_sp3_16 C26 C12 C13 C14 180.000 10.0 3 -XE4 sp3_sp3_44 C26 C12 C18 C19 180.000 10.0 3 -XE4 sp3_sp3_106 C11 C12 C26 H261 180.000 10.0 3 -XE4 sp3_sp3_19 C12 C13 C14 C15 -60.000 10.0 3 -XE4 sp3_sp3_28 C13 C14 C15 C9 60.000 10.0 3 -XE4 sp3_sp3_55 C11 C16 C17 C18 -60.000 10.0 3 -XE4 sp3_sp3_47 C16 C17 C18 C19 180.000 10.0 3 -XE4 sp3_sp3_91 C1 C2 O1 HO1 180.000 10.0 3 -XE4 sp3_sp3_76 O1 C2 C3 C4 180.000 10.0 3 -XE4 other_tor_1 C18 C19 C20 C21 180.000 10.0 1 -XE4 other_tor_2 C19 C20 C21 C22 180.000 10.0 1 -XE4 other_tor_3 C20 C21 C22 C23 180.000 10.0 1 -XE4 sp3_sp3_115 C22 C23 C24 H241 180.000 10.0 3 -XE4 sp3_sp3_125 C22 C23 O3 HO3 60.000 10.0 3 -XE4 sp3_sp3_130 C22 C23 C25 H251 60.000 10.0 3 -XE4 sp3_sp3_83 C2 C3 C4 O2 180.000 10.0 3 -XE4 sp3_sp3_94 C3 C4 O2 HO2 180.000 10.0 3 -XE4 sp2_sp3_11 C10 C5 C4 O2 -60.000 10.0 6 -XE4 sp2_sp2_4 C10 C5 C6 C7 0.000 5.0 2 -XE4 sp2_sp2_5 H101 C10 C5 C4 180.000 5.0 2 -XE4 sp2_sp2_9 C1 C6 C7 C8 180.000 5.0 2 -XE4 sp2_sp2_13 C6 C7 C8 C9 180.000 5.0 2 -XE4 sp2_sp2_17 C7 C8 C9 C11 180.000 5.0 2 -XE4 sp2_sp3_4 C8 C9 C11 C12 180.000 10.0 6 -XE4 sp2_sp3_22 C8 C9 C15 C14 180.000 10.0 6 +XE4 sp3_sp3_1 C6 C1 C2 O1 180.000 10.0 3 +XE4 sp2_sp3_1 C7 C6 C1 C2 180.000 20.0 6 +XE4 sp3_sp3_2 C9 C11 C12 C26 180.000 10.0 3 +XE4 sp3_sp3_3 C9 C11 C16 C17 60.000 10.0 3 +XE4 sp3_sp3_4 C26 C12 C13 C14 180.000 10.0 3 +XE4 sp3_sp3_5 C26 C12 C18 C19 180.000 10.0 3 +XE4 sp3_sp3_6 C11 C12 C26 H261 180.000 10.0 3 +XE4 sp3_sp3_7 C12 C13 C14 C15 -60.000 10.0 3 +XE4 sp3_sp3_8 C13 C14 C15 C9 60.000 10.0 3 +XE4 sp3_sp3_9 C11 C16 C17 C18 -60.000 10.0 3 +XE4 sp3_sp3_10 C16 C17 C18 C19 180.000 10.0 3 +XE4 sp3_sp3_11 C1 C2 O1 HO1 180.000 10.0 3 +XE4 sp3_sp3_12 O1 C2 C3 C4 180.000 10.0 3 +XE4 sp3_sp3_13 C22 C23 C24 H241 180.000 10.0 3 +XE4 sp3_sp3_14 C22 C23 O3 HO3 60.000 10.0 3 +XE4 sp3_sp3_15 C22 C23 C25 H251 60.000 10.0 3 +XE4 sp3_sp3_16 C2 C3 C4 O2 180.000 10.0 3 +XE4 sp3_sp3_17 C3 C4 O2 HO2 180.000 10.0 3 +XE4 sp2_sp3_2 C10 C5 C4 O2 -60.000 20.0 6 +XE4 sp2_sp2_1 C10 C5 C6 C7 0.000 5.0 1 +XE4 sp2_sp2_2 H101 C10 C5 C4 180.000 5.0 2 +XE4 sp2_sp2_3 C1 C6 C7 C8 180.000 5.0 2 +XE4 sp2_sp2_4 C6 C7 C8 C9 180.000 5.0 2 +XE4 sp2_sp2_5 C7 C8 C9 C11 180.000 5.0 2 +XE4 sp2_sp3_3 C8 C9 C11 C12 180.000 20.0 6 +XE4 sp2_sp3_4 C8 C9 C15 C14 180.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -334,60 +402,86 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -XE4 chir_1 C2 O1 C3 C1 negative -XE4 chir_2 C4 O2 C5 C3 positive -XE4 chir_3 C11 C9 C12 C16 negative -XE4 chir_4 C12 C18 C11 C13 positive -XE4 chir_5 C18 C19 C12 C17 positive -XE4 chir_6 C23 O3 C22 C24 both +XE4 chir_1 C2 O1 C3 C1 negative +XE4 chir_2 C4 O2 C5 C3 positive +XE4 chir_3 C11 C9 C12 C16 negative +XE4 chir_4 C12 C18 C11 C13 positive +XE4 chir_5 C18 C19 C12 C17 positive +XE4 chir_6 C23 O3 C22 C24 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -XE4 plan-1 C10 0.020 -XE4 plan-1 C4 0.020 -XE4 plan-1 C5 0.020 -XE4 plan-1 C6 0.020 -XE4 plan-2 C1 0.020 -XE4 plan-2 C5 0.020 -XE4 plan-2 C6 0.020 -XE4 plan-2 C7 0.020 -XE4 plan-3 C6 0.020 -XE4 plan-3 C7 0.020 -XE4 plan-3 C8 0.020 -XE4 plan-3 H7 0.020 -XE4 plan-4 C7 0.020 -XE4 plan-4 C8 0.020 -XE4 plan-4 C9 0.020 -XE4 plan-4 H8 0.020 -XE4 plan-5 C11 0.020 -XE4 plan-5 C15 0.020 -XE4 plan-5 C8 0.020 -XE4 plan-5 C9 0.020 -XE4 plan-6 C10 0.020 -XE4 plan-6 C5 0.020 -XE4 plan-6 H101 0.020 -XE4 plan-6 H102 0.020 +XE4 plan-1 C10 0.020 +XE4 plan-1 C4 0.020 +XE4 plan-1 C5 0.020 +XE4 plan-1 C6 0.020 +XE4 plan-2 C1 0.020 +XE4 plan-2 C5 0.020 +XE4 plan-2 C6 0.020 +XE4 plan-2 C7 0.020 +XE4 plan-3 C6 0.020 +XE4 plan-3 C7 0.020 +XE4 plan-3 C8 0.020 +XE4 plan-3 H7 0.020 +XE4 plan-4 C7 0.020 +XE4 plan-4 C8 0.020 +XE4 plan-4 C9 0.020 +XE4 plan-4 H8 0.020 +XE4 plan-5 C11 0.020 +XE4 plan-5 C15 0.020 +XE4 plan-5 C8 0.020 +XE4 plan-5 C9 0.020 +XE4 plan-6 C10 0.020 +XE4 plan-6 C5 0.020 +XE4 plan-6 H101 0.020 +XE4 plan-6 H102 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +XE4 ring-1 C1 NO +XE4 ring-1 C2 NO +XE4 ring-1 C3 NO +XE4 ring-1 C4 NO +XE4 ring-1 C5 NO +XE4 ring-1 C6 NO +XE4 ring-2 C9 NO +XE4 ring-2 C11 NO +XE4 ring-2 C12 NO +XE4 ring-2 C13 NO +XE4 ring-2 C14 NO +XE4 ring-2 C15 NO +XE4 ring-3 C11 NO +XE4 ring-3 C12 NO +XE4 ring-3 C16 NO +XE4 ring-3 C17 NO +XE4 ring-3 C18 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -XE4 SMILES ACDLabs 10.04 OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C#CC#CC(O)(C)C)CCC12)CC(O)C3 -XE4 SMILES_CANONICAL CACTVS 3.341 CC(C)(O)C#CC#C[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C -XE4 SMILES CACTVS 3.341 CC(C)(O)C#CC#C[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C -XE4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2C#CC#CC(C)(C)O -XE4 SMILES "OpenEye OEToolkits" 1.5.0 CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C#CC#CC(C)(C)O -XE4 InChI InChI 1.03 InChI=1S/C26H34O3/c1-18-20(16-22(27)17-24(18)28)11-10-19-8-7-15-26(4)21(12-13-23(19)26)9-5-6-14-25(2,3)29/h10-11,21-24,27-29H,1,7-8,12-13,15-17H2,2-4H3/b19-10+,20-11-/t21-,22+,23-,24-,26+/m0/s1 -XE4 InChIKey InChI 1.03 CEEUUHVULXTFGS-BQXVGYHGSA-N +XE4 SMILES ACDLabs 10.04 "OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C#CC#CC(O)(C)C)CCC12)CC(O)C3" +XE4 SMILES_CANONICAL CACTVS 3.341 "CC(C)(O)C#CC#C[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C" +XE4 SMILES CACTVS 3.341 "CC(C)(O)C#CC#C[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C" +XE4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2C#CC#CC(C)(C)O" +XE4 SMILES "OpenEye OEToolkits" 1.5.0 "CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C#CC#CC(C)(C)O" +XE4 InChI InChI 1.03 "InChI=1S/C26H34O3/c1-18-20(16-22(27)17-24(18)28)11-10-19-8-7-15-26(4)21(12-13-23(19)26)9-5-6-14-25(2,3)29/h10-11,21-24,27-29H,1,7-8,12-13,15-17H2,2-4H3/b19-10+,20-11-/t21-,22+,23-,24-,26+/m0/s1" +XE4 InChIKey InChI 1.03 CEEUUHVULXTFGS-BQXVGYHGSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -XE4 acedrg 243 "dictionary generator" -XE4 acedrg_database 11 "data source" -XE4 rdkit 2017.03.2 "Chemoinformatics tool" -XE4 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +XE4 acedrg 326 "dictionary generator" +XE4 acedrg_database 12 "data source" +XE4 rdkit 2023.03.3 "Chemoinformatics tool" +XE4 servalcat 0.4.120 'optimization tool' diff --git a/x/XEA.cif b/x/XEA.cif index 57369975a..c6242b378 100644 --- a/x/XEA.cif +++ b/x/XEA.cif @@ -7,55 +7,74 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -XEA XEA (3R)-1,2-oxazolidine-3-carbonitrile NON-POLYMER 13 7 . +XEA XEA "(3R)-1,2-oxazolidine-3-carbonitrile" NON-POLYMER 13 7 . data_comp_XEA loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -XEA N01 N NSP 0 -31.969 35.640 -31.502 -XEA C02 C CSP 0 -32.883 36.102 -32.025 -XEA C03 C CH1 0 -34.030 36.711 -32.717 -XEA C04 C CH2 0 -35.359 36.405 -32.037 -XEA C05 C CH2 0 -36.336 36.248 -33.156 -XEA O06 O O2 0 -35.608 36.532 -34.366 -XEA N07 N NT1 0 -34.220 36.201 -34.076 -XEA H031 H H 0 -33.891 37.692 -32.727 -XEA H042 H H 0 -35.303 35.578 -31.507 -XEA H041 H H 0 -35.625 37.142 -31.442 -XEA H052 H H 0 -37.084 36.875 -33.048 -XEA H051 H H 0 -36.691 35.333 -33.174 -XEA H071 H H 0 -34.097 35.314 -34.171 +XEA N01 N1 N NSP 0 -31.899 35.903 -31.634 +XEA C02 C1 C CSP 0 -32.849 36.309 -32.107 +XEA C03 C2 C CH1 0 -34.090 36.837 -32.725 +XEA C04 C3 C CH2 0 -35.333 36.269 -32.044 +XEA C05 C4 C CH2 0 -36.286 36.015 -33.151 +XEA O06 O1 O O2 0 -35.648 36.444 -34.349 +XEA N07 N2 N N31 0 -34.214 36.386 -34.105 +XEA H031 H031 H H 0 -34.096 37.813 -32.674 +XEA H042 H042 H H 0 -35.705 36.912 -31.407 +XEA H041 H041 H H 0 -35.128 35.440 -31.568 +XEA H052 H052 H H 0 -37.107 36.511 -33.008 +XEA H051 H051 H H 0 -36.499 35.070 -33.200 +XEA H071 H071 H H 0 -33.882 36.950 -34.709 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +XEA N01 N(CC[5]) +XEA C02 C(C[5]C[5]N[5]H)(N) +XEA C03 C[5](C[5]C[5]HH)(N[5]O[5]H)(CN)(H){2|H<1>} +XEA C04 C[5](C[5]N[5]CH)(C[5]O[5]HH)(H)2{1|H<1>} +XEA C05 C[5](C[5]C[5]HH)(O[5]N[5])(H)2{1|C<2>,2|H<1>} +XEA O06 O[5](C[5]C[5]HH)(N[5]C[5]H){1|C<2>,3|H<1>} +XEA N07 N[5](C[5]C[5]CH)(O[5]C[5])(H){4|H<1>} +XEA H031 H(C[5]C[5]N[5]C) +XEA H042 H(C[5]C[5]2H) +XEA H041 H(C[5]C[5]2H) +XEA H052 H(C[5]C[5]O[5]H) +XEA H051 H(C[5]C[5]O[5]H) +XEA H071 H(N[5]C[5]O[5]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -XEA N01 C02 TRIPLE n 1.149 0.0200 1.149 0.0200 -XEA C02 C03 SINGLE n 1.470 0.0108 1.470 0.0108 -XEA C03 C04 SINGLE n 1.523 0.0107 1.523 0.0107 -XEA C04 C05 SINGLE n 1.490 0.0200 1.490 0.0200 -XEA C05 O06 SINGLE n 1.440 0.0103 1.440 0.0103 -XEA O06 N07 SINGLE n 1.459 0.0188 1.459 0.0188 -XEA C03 N07 SINGLE n 1.465 0.0190 1.465 0.0190 -XEA C03 H031 SINGLE n 1.089 0.0100 0.991 0.0142 -XEA C04 H042 SINGLE n 1.089 0.0100 0.984 0.0105 -XEA C04 H041 SINGLE n 1.089 0.0100 0.984 0.0105 -XEA C05 H052 SINGLE n 1.089 0.0100 0.982 0.0164 -XEA C05 H051 SINGLE n 1.089 0.0100 0.982 0.0164 -XEA N07 H071 SINGLE n 1.036 0.0160 0.901 0.0189 +XEA N01 C02 TRIPLE n 1.137 0.0100 1.137 0.0100 +XEA C02 C03 SINGLE n 1.482 0.0100 1.482 0.0100 +XEA C03 C04 SINGLE n 1.525 0.0127 1.525 0.0127 +XEA C04 C05 SINGLE n 1.480 0.0200 1.480 0.0200 +XEA C05 O06 SINGLE n 1.422 0.0119 1.422 0.0119 +XEA O06 N07 SINGLE n 1.458 0.0181 1.458 0.0181 +XEA C03 N07 SINGLE n 1.458 0.0200 1.458 0.0200 +XEA C03 H031 SINGLE n 1.092 0.0100 0.977 0.0100 +XEA C04 H042 SINGLE n 1.092 0.0100 0.978 0.0165 +XEA C04 H041 SINGLE n 1.092 0.0100 0.978 0.0165 +XEA C05 H052 SINGLE n 1.092 0.0100 0.970 0.0100 +XEA C05 H051 SINGLE n 1.092 0.0100 0.970 0.0100 +XEA N07 H071 SINGLE n 1.018 0.0520 0.891 0.0200 loop_ _chem_comp_angle.comp_id @@ -64,29 +83,29 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -XEA N01 C02 C03 177.846 1.50 -XEA C02 C03 C04 111.690 2.21 -XEA C02 C03 N07 112.395 3.00 -XEA C02 C03 H031 107.056 3.00 -XEA C04 C03 N07 103.104 2.01 -XEA C04 C03 H031 108.819 1.50 -XEA N07 C03 H031 110.535 1.50 -XEA C03 C04 C05 104.443 2.26 -XEA C03 C04 H042 111.011 1.50 -XEA C03 C04 H041 111.011 1.50 -XEA C05 C04 H042 111.004 1.50 -XEA C05 C04 H041 111.004 1.50 -XEA H042 C04 H041 108.877 1.50 -XEA C04 C05 O06 105.156 2.45 -XEA C04 C05 H052 110.428 1.50 -XEA C04 C05 H051 110.428 1.50 -XEA O06 C05 H052 110.631 1.50 -XEA O06 C05 H051 110.631 1.50 -XEA H052 C05 H051 108.865 1.50 -XEA C05 O06 N07 105.888 3.00 -XEA O06 N07 C03 104.166 2.46 -XEA O06 N07 H071 109.471 3.00 -XEA C03 N07 H071 114.884 3.00 +XEA N01 C02 C03 180.000 3.00 +XEA C02 C03 C04 110.522 1.50 +XEA C02 C03 N07 110.487 1.50 +XEA C02 C03 H031 108.013 3.00 +XEA C04 C03 N07 103.539 3.00 +XEA C04 C03 H031 109.651 1.50 +XEA N07 C03 H031 110.462 1.67 +XEA C03 C04 C05 104.595 3.00 +XEA C03 C04 H042 111.005 1.50 +XEA C03 C04 H041 111.005 1.50 +XEA C05 C04 H042 110.927 1.50 +XEA C05 C04 H041 110.927 1.50 +XEA H042 C04 H041 108.849 1.50 +XEA C04 C05 O06 105.692 3.00 +XEA C04 C05 H052 110.390 1.50 +XEA C04 C05 H051 110.390 1.50 +XEA O06 C05 H052 110.645 1.50 +XEA O06 C05 H051 110.645 1.50 +XEA H052 C05 H051 108.816 1.50 +XEA C05 O06 N07 106.294 3.00 +XEA O06 N07 C03 104.410 3.00 +XEA O06 N07 H071 103.076 3.00 +XEA C03 N07 H071 114.363 3.00 loop_ _chem_comp_tor.comp_id @@ -98,11 +117,11 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -XEA sp3_sp3_4 C02 C03 C04 C05 -60.000 10.0 3 -XEA sp3_sp3_26 C02 C03 N07 O06 60.000 10.0 3 -XEA sp3_sp3_10 C03 C04 C05 O06 -60.000 10.0 3 -XEA sp3_sp3_19 C04 C05 O06 N07 60.000 10.0 3 -XEA sp3_sp3_22 C03 N07 O06 C05 -60.000 10.0 3 +XEA sp3_sp3_1 C02 C03 C04 C05 -60.000 10.0 3 +XEA sp3_sp3_2 C02 C03 N07 O06 60.000 10.0 3 +XEA sp3_sp3_3 C03 C04 C05 O06 -60.000 10.0 3 +XEA sp3_sp3_4 C04 C05 O06 N07 60.000 10.0 3 +XEA sp3_sp3_5 C03 N07 O06 C05 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -112,29 +131,40 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -XEA chir_1 C03 N07 C02 C04 positive +XEA chir_1 C03 N07 C02 C04 positive XEA chir_2 N07 O06 C03 H071 both +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +XEA ring-1 C03 NO +XEA ring-1 C04 NO +XEA ring-1 C05 NO +XEA ring-1 O06 NO +XEA ring-1 N07 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -XEA SMILES ACDLabs 12.01 N#CC1NOCC1 -XEA InChI InChI 1.03 InChI=1S/C4H6N2O/c5-3-4-1-2-7-6-4/h4,6H,1-2H2 -XEA InChIKey InChI 1.03 NPVKKLZPJHCXFQ-UHFFFAOYSA-N -XEA SMILES_CANONICAL CACTVS 3.385 N#C[C@@H]1CCON1 -XEA SMILES CACTVS 3.385 N#C[CH]1CCON1 -XEA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C1CON[C@@H]1C#N -XEA SMILES "OpenEye OEToolkits" 2.0.7 C1CONC1C#N +XEA SMILES ACDLabs 12.01 "N#CC1NOCC1" +XEA InChI InChI 1.03 "InChI=1S/C4H6N2O/c5-3-4-1-2-7-6-4/h4,6H,1-2H2" +XEA InChIKey InChI 1.03 NPVKKLZPJHCXFQ-UHFFFAOYSA-N +XEA SMILES_CANONICAL CACTVS 3.385 "N#C[C@@H]1CCON1" +XEA SMILES CACTVS 3.385 "N#C[CH]1CCON1" +XEA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CON[C@@H]1C#N" +XEA SMILES "OpenEye OEToolkits" 2.0.7 "C1CONC1C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -XEA acedrg 243 "dictionary generator" -XEA acedrg_database 11 "data source" -XEA rdkit 2017.03.2 "Chemoinformatics tool" -XEA refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +XEA acedrg 326 "dictionary generator" +XEA acedrg_database 12 "data source" +XEA rdkit 2023.03.3 "Chemoinformatics tool" +XEA servalcat 0.4.120 'optimization tool' diff --git a/x/XEY.cif b/x/XEY.cif index 90c503955..4a939b6e3 100644 --- a/x/XEY.cif +++ b/x/XEY.cif @@ -13,110 +13,158 @@ data_comp_XEY loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -XEY C1 C CR6 0 5.789 -0.280 25.637 -XEY C2 C CR16 0 6.500 0.114 24.519 -XEY C5 C CR6 0 8.211 -0.332 22.740 -XEY C6 C CR16 0 7.636 -2.005 24.521 -XEY C11 C CR16 0 9.076 0.764 22.822 -XEY C12 C CR6 0 8.746 -1.268 19.141 -XEY C13 C CR6 0 10.736 2.372 21.864 -XEY C14 C CR16 0 9.740 -2.130 18.722 -XEY C15 C CR16 0 9.610 -2.773 17.503 -XEY C16 C CR16 0 8.482 -2.528 16.747 -XEY C17 C CR16 0 7.638 -1.074 18.316 -XEY C10 C CR6 0 9.824 1.200 21.728 -XEY C18 C CR6 0 10.448 3.623 21.267 -XEY C19 C CR16 0 11.326 4.706 21.413 -XEY C20 C CR16 0 12.489 4.555 22.151 -XEY C21 C CR16 0 12.785 3.341 22.741 -XEY C22 C CR16 0 11.919 2.265 22.599 -XEY C23 C CSP 0 9.252 3.838 20.489 -XEY C3 C CR16 0 5.980 -1.527 26.214 -XEY C4 C CR6 0 7.439 -0.747 23.938 -XEY C7 C CR6 0 6.912 -2.379 25.638 -XEY C8 C CR6 0 8.084 -1.022 21.531 -XEY C9 C CR16 0 9.721 0.534 20.523 -XEY N1 N NR6 0 8.852 -0.576 20.413 -XEY N2 N NRD6 0 7.507 -1.695 17.136 -XEY N3 N NSP 0 8.327 4.019 19.828 -XEY O1 O O 0 7.353 -1.989 21.367 -XEY CL1 CL CL 0 4.625 0.806 26.340 -XEY CL2 CL CL 0 7.172 -3.948 26.343 -XEY H1 H H 0 6.353 0.968 24.143 -XEY H2 H H 0 8.265 -2.602 24.146 -XEY H3 H H 0 9.156 1.226 23.645 -XEY H4 H H 0 10.498 -2.280 19.256 -XEY H5 H H 0 10.278 -3.364 17.204 -XEY H6 H H 0 8.390 -2.964 15.917 -XEY H7 H H 0 6.959 -0.484 18.603 -XEY H8 H H 0 11.129 5.535 21.014 -XEY H9 H H 0 13.080 5.284 22.250 -XEY H10 H H 0 13.578 3.243 23.242 -XEY H11 H H 0 12.133 1.436 23.009 -XEY H12 H H 0 5.491 -1.789 26.976 -XEY H13 H H 0 10.221 0.818 19.774 +XEY C1 C1 C CR6 0 4.876 -0.850 0.867 +XEY C2 C2 C CR16 0 3.494 -0.750 0.904 +XEY C5 C3 C CR6 0 1.339 0.235 0.084 +XEY C6 C4 C CR16 0 3.608 0.908 -0.832 +XEY C11 C5 C CR16 0 0.560 -0.925 0.091 +XEY C12 C6 C CR6 0 -1.477 2.779 0.007 +XEY C13 C7 C CR6 0 -1.623 -2.183 0.168 +XEY C14 C8 C CR16 0 -2.468 2.976 -0.939 +XEY C15 C9 C CR16 0 -3.115 4.196 -1.016 +XEY C16 C10 C CR16 0 -2.724 5.205 -0.177 +XEY C17 C11 C CR16 0 -1.113 3.881 0.783 +XEY C10 C12 C CR6 0 -0.838 -0.918 0.061 +XEY C18 C13 C CR6 0 -1.341 -3.355 -0.570 +XEY C19 C14 C CR16 0 -2.100 -4.515 -0.394 +XEY C20 C15 C CR16 0 -3.078 -4.561 0.574 +XEY C21 C16 C CR16 0 -3.327 -3.457 1.350 +XEY C22 C17 C CR16 0 -2.594 -2.295 1.167 +XEY C23 C18 C CSP 0 -0.364 -3.382 -1.626 +XEY C3 C19 C CR16 0 5.650 -0.099 0.005 +XEY C4 C20 C CR6 0 2.827 0.106 0.013 +XEY C7 C21 C CR6 0 4.988 0.768 -0.842 +XEY C8 C22 C CR6 0 0.711 1.489 -0.005 +XEY C9 C23 C CR16 0 -1.478 0.321 0.083 +XEY N1 N1 N NH0 0 -0.755 1.515 0.079 +XEY N2 N2 N N20 0 -1.744 5.055 0.717 +XEY N3 N3 N NSP 0 0.412 -3.404 -2.465 +XEY O1 O1 O O 0 1.304 2.558 -0.019 +XEY CL1 CL1 CL CL 0 5.670 -1.955 1.952 +XEY CL2 CL2 CL CL 0 5.924 1.734 -1.946 +XEY H1 H1 H H 0 2.999 -1.287 1.509 +XEY H2 H2 H H 0 3.192 1.500 -1.444 +XEY H3 H3 H H 0 1.000 -1.763 0.106 +XEY H4 H4 H H 0 -2.731 2.277 -1.506 +XEY H5 H5 H H 0 -3.809 4.325 -1.639 +XEY H6 H6 H H 0 -3.160 6.038 -0.231 +XEY H7 H7 H H 0 -0.436 3.772 1.431 +XEY H8 H8 H H 0 -1.931 -5.274 -0.927 +XEY H9 H9 H H 0 -3.578 -5.353 0.703 +XEY H10 H10 H H 0 -3.997 -3.490 2.012 +XEY H11 H11 H H 0 -2.784 -1.545 1.714 +XEY H12 H12 H H 0 6.589 -0.174 -0.006 +XEY H13 H13 H H 0 -2.422 0.351 0.097 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +XEY C1 C[6a](C[6a]C[6a]H)2(Cl){1|Cl<1>,2|C<3>} +XEY C2 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]2)(H){2|H<1>,3|C<3>} +XEY C5 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){2|H<1>,5|C<3>} +XEY C6 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]2)(H){2|H<1>,3|C<3>} +XEY C11 C[6a](C[6a]C[6a]2)2(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>} +XEY C12 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(N[6a]C[6a]2){1|O<1>,2|H<1>,3|C<3>} +XEY C13 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){1|N<3>,2|C<3>,4|H<1>} +XEY C14 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +XEY C15 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|N<3>} +XEY C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +XEY C17 C[6a](C[6a]C[6a]N[6a])(N[6a]C[6a])(H){2|H<1>,3|C<3>} +XEY C10 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]H){1|C<2>,1|H<1>,5|C<3>} +XEY C18 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CN){2|H<1>,3|C<3>} +XEY C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +XEY C20 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +XEY C21 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +XEY C22 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +XEY C23 C(C[6a]C[6a]2)(N) +XEY C3 C[6a](C[6a]C[6a]Cl)2(H){1|C<3>,2|H<1>} +XEY C4 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{2|Cl<1>,1|H<1>,1|N<3>,1|O<1>,2|C<3>} +XEY C7 C[6a](C[6a]C[6a]H)2(Cl){1|Cl<1>,2|C<3>} +XEY C8 C[6a](C[6a]C[6a]2)(N[6a]C[6a]2)(O){2|H<1>,5|C<3>} +XEY C9 C[6a](C[6a]C[6a]2)(N[6a]C[6a]2)(H){1|H<1>,1|O<1>,5|C<3>} +XEY N1 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]O){1|N<2>,2|H<1>,4|C<3>} +XEY N2 N[6a](C[6a]C[6a]H)2{1|C<3>,1|H<1>,1|N<3>} +XEY N3 N(CC[6a]) +XEY O1 O(C[6a]C[6a]N[6a]) +XEY CL1 Cl(C[6a]C[6a]2) +XEY CL2 Cl(C[6a]C[6a]2) +XEY H1 H(C[6a]C[6a]2) +XEY H2 H(C[6a]C[6a]2) +XEY H3 H(C[6a]C[6a]2) +XEY H4 H(C[6a]C[6a]2) +XEY H5 H(C[6a]C[6a]2) +XEY H6 H(C[6a]C[6a]N[6a]) +XEY H7 H(C[6a]C[6a]N[6a]) +XEY H8 H(C[6a]C[6a]2) +XEY H9 H(C[6a]C[6a]2) +XEY H10 H(C[6a]C[6a]2) +XEY H11 H(C[6a]C[6a]2) +XEY H12 H(C[6a]C[6a]2) +XEY H13 H(C[6a]C[6a]N[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -XEY C16 N2 DOUBLE y 1.336 0.0101 1.336 0.0101 -XEY C15 C16 SINGLE y 1.375 0.0134 1.375 0.0134 -XEY C17 N2 SINGLE y 1.333 0.0115 1.333 0.0115 -XEY C14 C15 DOUBLE y 1.380 0.0132 1.380 0.0132 -XEY C12 C17 DOUBLE y 1.390 0.0107 1.390 0.0107 +XEY C16 N2 DOUBLE y 1.336 0.0102 1.336 0.0102 +XEY C15 C16 SINGLE y 1.374 0.0147 1.374 0.0147 +XEY C17 N2 SINGLE y 1.333 0.0100 1.333 0.0100 +XEY C14 C15 DOUBLE y 1.384 0.0100 1.384 0.0100 +XEY C12 C17 DOUBLE y 1.389 0.0115 1.389 0.0115 XEY C12 C14 SINGLE y 1.378 0.0100 1.378 0.0100 -XEY C23 N3 TRIPLE n 1.149 0.0200 1.149 0.0200 -XEY C12 N1 SINGLE n 1.450 0.0100 1.450 0.0100 -XEY C18 C23 SINGLE n 1.442 0.0100 1.442 0.0100 -XEY C9 N1 SINGLE y 1.408 0.0192 1.408 0.0192 -XEY C8 N1 SINGLE y 1.409 0.0193 1.409 0.0193 -XEY C10 C9 DOUBLE y 1.369 0.0200 1.369 0.0200 -XEY C18 C19 DOUBLE y 1.398 0.0100 1.398 0.0100 -XEY C13 C18 SINGLE y 1.409 0.0108 1.409 0.0108 -XEY C19 C20 SINGLE y 1.382 0.0100 1.382 0.0100 -XEY C8 O1 DOUBLE n 1.221 0.0100 1.221 0.0100 -XEY C5 C8 SINGLE y 1.391 0.0109 1.391 0.0109 -XEY C13 C10 SINGLE n 1.490 0.0100 1.490 0.0100 -XEY C11 C10 SINGLE y 1.390 0.0100 1.390 0.0100 -XEY C13 C22 DOUBLE y 1.393 0.0100 1.393 0.0100 -XEY C20 C21 DOUBLE y 1.376 0.0124 1.376 0.0124 -XEY C5 C11 DOUBLE y 1.394 0.0100 1.394 0.0100 -XEY C5 C4 SINGLE n 1.484 0.0100 1.484 0.0100 +XEY C23 N3 TRIPLE n 1.143 0.0104 1.143 0.0104 +XEY C12 N1 SINGLE n 1.445 0.0100 1.445 0.0100 +XEY C18 C23 SINGLE n 1.438 0.0106 1.438 0.0106 +XEY C9 N1 SINGLE y 1.387 0.0200 1.387 0.0200 +XEY C8 N1 SINGLE y 1.445 0.0200 1.445 0.0200 +XEY C10 C9 DOUBLE y 1.392 0.0114 1.392 0.0114 +XEY C18 C19 DOUBLE y 1.397 0.0100 1.397 0.0100 +XEY C13 C18 SINGLE y 1.406 0.0100 1.406 0.0100 +XEY C19 C20 SINGLE y 1.379 0.0105 1.379 0.0105 +XEY C8 O1 DOUBLE n 1.223 0.0100 1.223 0.0100 +XEY C5 C8 SINGLE y 1.395 0.0118 1.395 0.0118 +XEY C13 C10 SINGLE n 1.482 0.0100 1.482 0.0100 +XEY C11 C10 SINGLE y 1.395 0.0100 1.395 0.0100 +XEY C13 C22 DOUBLE y 1.392 0.0100 1.392 0.0100 +XEY C20 C21 DOUBLE y 1.376 0.0151 1.376 0.0151 +XEY C5 C11 DOUBLE y 1.392 0.0100 1.392 0.0100 +XEY C5 C4 SINGLE n 1.483 0.0100 1.483 0.0100 XEY C21 C22 SINGLE y 1.386 0.0100 1.386 0.0100 -XEY C6 C4 DOUBLE y 1.395 0.0132 1.395 0.0132 -XEY C2 C4 SINGLE y 1.395 0.0132 1.395 0.0132 -XEY C6 C7 SINGLE y 1.379 0.0100 1.379 0.0100 -XEY C1 C2 DOUBLE y 1.379 0.0100 1.379 0.0100 -XEY C7 CL2 SINGLE n 1.740 0.0100 1.740 0.0100 -XEY C3 C7 DOUBLE y 1.383 0.0100 1.383 0.0100 -XEY C1 C3 SINGLE y 1.383 0.0100 1.383 0.0100 -XEY C1 CL1 SINGLE n 1.740 0.0100 1.740 0.0100 -XEY C2 H1 SINGLE n 1.082 0.0130 0.945 0.0103 -XEY C6 H2 SINGLE n 1.082 0.0130 0.945 0.0103 -XEY C11 H3 SINGLE n 1.082 0.0130 0.947 0.0177 -XEY C14 H4 SINGLE n 1.082 0.0130 0.939 0.0161 -XEY C15 H5 SINGLE n 1.082 0.0130 0.941 0.0154 -XEY C16 H6 SINGLE n 1.082 0.0130 0.942 0.0166 -XEY C17 H7 SINGLE n 1.082 0.0130 0.944 0.0200 -XEY C19 H8 SINGLE n 1.082 0.0130 0.941 0.0168 -XEY C20 H9 SINGLE n 1.082 0.0130 0.944 0.0150 -XEY C21 H10 SINGLE n 1.082 0.0130 0.943 0.0180 -XEY C22 H11 SINGLE n 1.082 0.0130 0.949 0.0126 -XEY C3 H12 SINGLE n 1.082 0.0130 0.942 0.0170 -XEY C9 H13 SINGLE n 1.082 0.0130 0.944 0.0200 +XEY C6 C4 DOUBLE y 1.395 0.0123 1.395 0.0123 +XEY C2 C4 SINGLE y 1.395 0.0123 1.395 0.0123 +XEY C6 C7 SINGLE y 1.387 0.0100 1.387 0.0100 +XEY C1 C2 DOUBLE y 1.387 0.0100 1.387 0.0100 +XEY C7 CL2 SINGLE n 1.740 0.0100 1.740 0.0100 +XEY C3 C7 DOUBLE y 1.383 0.0111 1.383 0.0111 +XEY C1 C3 SINGLE y 1.383 0.0111 1.383 0.0111 +XEY C1 CL1 SINGLE n 1.740 0.0100 1.740 0.0100 +XEY C2 H1 SINGLE n 1.085 0.0150 0.948 0.0100 +XEY C6 H2 SINGLE n 1.085 0.0150 0.948 0.0100 +XEY C11 H3 SINGLE n 1.085 0.0150 0.948 0.0145 +XEY C14 H4 SINGLE n 1.085 0.0150 0.938 0.0140 +XEY C15 H5 SINGLE n 1.085 0.0150 0.942 0.0151 +XEY C16 H6 SINGLE n 1.085 0.0150 0.942 0.0182 +XEY C17 H7 SINGLE n 1.085 0.0150 0.945 0.0200 +XEY C19 H8 SINGLE n 1.085 0.0150 0.943 0.0163 +XEY C20 H9 SINGLE n 1.085 0.0150 0.945 0.0183 +XEY C21 H10 SINGLE n 1.085 0.0150 0.943 0.0175 +XEY C22 H11 SINGLE n 1.085 0.0150 0.948 0.0146 +XEY C3 H12 SINGLE n 1.085 0.0150 0.942 0.0179 +XEY C9 H13 SINGLE n 1.085 0.0150 0.945 0.0200 loop_ _chem_comp_angle.comp_id @@ -125,77 +173,77 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -XEY C2 C1 C3 121.300 1.50 -XEY C2 C1 CL1 119.582 1.50 -XEY C3 C1 CL1 119.117 1.50 -XEY C4 C2 C1 120.526 1.50 -XEY C4 C2 H1 119.635 1.50 -XEY C1 C2 H1 119.839 1.50 -XEY C8 C5 C11 119.116 1.64 -XEY C8 C5 C4 120.498 1.63 -XEY C11 C5 C4 120.386 1.52 -XEY C4 C6 C7 120.526 1.50 -XEY C4 C6 H2 119.635 1.50 -XEY C7 C6 H2 119.839 1.50 -XEY C10 C11 C5 121.025 1.50 -XEY C10 C11 H3 119.488 1.50 -XEY C5 C11 H3 119.488 1.50 -XEY C17 C12 C14 118.747 1.50 -XEY C17 C12 N1 120.546 1.53 -XEY C14 C12 N1 120.707 1.50 -XEY C18 C13 C10 121.259 1.64 -XEY C18 C13 C22 117.837 1.50 -XEY C10 C13 C22 120.904 1.52 -XEY C15 C14 C12 119.620 1.50 -XEY C15 C14 H4 120.038 1.50 -XEY C12 C14 H4 120.341 1.50 -XEY C16 C15 C14 118.986 1.50 -XEY C16 C15 H5 120.927 1.50 -XEY C14 C15 H5 120.087 1.50 -XEY N2 C16 C15 123.259 1.50 -XEY N2 C16 H6 118.143 1.50 -XEY C15 C16 H6 118.598 1.50 -XEY N2 C17 C12 121.922 1.50 -XEY N2 C17 H7 119.279 1.50 -XEY C12 C17 H7 118.799 1.50 -XEY C9 C10 C13 120.368 1.50 -XEY C9 C10 C11 119.116 1.64 -XEY C13 C10 C11 120.516 1.52 -XEY C23 C18 C19 117.760 1.50 -XEY C23 C18 C13 121.146 1.50 -XEY C19 C18 C13 121.094 1.50 -XEY C18 C19 C20 119.676 1.50 -XEY C18 C19 H8 120.409 1.50 -XEY C20 C19 H8 119.914 1.50 -XEY C19 C20 C21 120.016 1.50 -XEY C19 C20 H9 119.946 1.50 -XEY C21 C20 H9 120.037 1.50 -XEY C20 C21 C22 120.070 1.50 -XEY C20 C21 H10 120.017 1.50 -XEY C22 C21 H10 119.913 1.50 -XEY C13 C22 C21 121.306 1.50 -XEY C13 C22 H11 119.160 1.50 -XEY C21 C22 H11 119.534 1.50 -XEY N3 C23 C18 177.968 1.50 -XEY C7 C3 C1 117.680 1.50 -XEY C7 C3 H12 121.160 1.50 -XEY C1 C3 H12 121.160 1.50 -XEY C5 C4 C6 120.666 1.52 -XEY C5 C4 C2 120.666 1.52 -XEY C6 C4 C2 118.668 1.50 -XEY C6 C7 CL2 119.582 1.50 -XEY C6 C7 C3 121.300 1.50 -XEY CL2 C7 C3 119.117 1.50 -XEY N1 C8 O1 116.550 1.80 -XEY N1 C8 C5 119.551 3.00 -XEY O1 C8 C5 123.898 1.50 -XEY N1 C9 C10 119.551 3.00 -XEY N1 C9 H13 119.880 1.50 -XEY C10 C9 H13 120.568 1.50 -XEY C12 N1 C9 119.648 1.50 -XEY C12 N1 C8 118.711 1.56 -XEY C9 N1 C8 121.641 1.50 -XEY C16 N2 C17 117.466 1.50 +XEY C2 C1 C3 122.239 1.50 +XEY C2 C1 CL1 119.032 1.50 +XEY C3 C1 CL1 118.730 1.50 +XEY C4 C2 C1 119.400 1.50 +XEY C4 C2 H1 120.222 1.50 +XEY C1 C2 H1 120.377 1.50 +XEY C8 C5 C11 119.839 2.74 +XEY C8 C5 C4 119.536 1.81 +XEY C11 C5 C4 120.624 2.79 +XEY C4 C6 C7 119.400 1.50 +XEY C4 C6 H2 120.222 1.50 +XEY C7 C6 H2 120.377 1.50 +XEY C10 C11 C5 121.817 1.50 +XEY C10 C11 H3 119.002 1.50 +XEY C5 C11 H3 119.181 1.50 +XEY C17 C12 C14 118.779 1.63 +XEY C17 C12 N1 120.700 2.82 +XEY C14 C12 N1 120.521 1.55 +XEY C18 C13 C10 121.137 3.00 +XEY C18 C13 C22 118.165 1.50 +XEY C10 C13 C22 120.698 2.79 +XEY C15 C14 C12 119.659 1.50 +XEY C15 C14 H4 120.030 1.50 +XEY C12 C14 H4 120.311 1.50 +XEY C16 C15 C14 119.033 1.50 +XEY C16 C15 H5 120.887 1.50 +XEY C14 C15 H5 120.080 1.50 +XEY N2 C16 C15 122.993 2.84 +XEY N2 C16 H6 118.290 1.50 +XEY C15 C16 H6 118.717 1.50 +XEY N2 C17 C12 121.952 1.67 +XEY N2 C17 H7 119.136 1.50 +XEY C12 C17 H7 118.912 1.50 +XEY C9 C10 C13 120.155 1.50 +XEY C9 C10 C11 119.839 2.74 +XEY C13 C10 C11 120.005 2.79 +XEY C23 C18 C19 118.011 1.50 +XEY C23 C18 C13 121.130 1.50 +XEY C19 C18 C13 120.859 1.50 +XEY C18 C19 C20 119.784 1.50 +XEY C18 C19 H8 120.196 1.50 +XEY C20 C19 H8 120.019 1.50 +XEY C19 C20 C21 119.988 1.50 +XEY C19 C20 H9 119.951 1.50 +XEY C21 C20 H9 120.061 1.50 +XEY C20 C21 C22 120.028 1.50 +XEY C20 C21 H10 120.047 1.50 +XEY C22 C21 H10 119.925 1.50 +XEY C13 C22 C21 121.175 1.50 +XEY C13 C22 H11 119.240 1.50 +XEY C21 C22 H11 119.585 1.50 +XEY N3 C23 C18 180.000 3.00 +XEY C7 C3 C1 117.350 1.50 +XEY C7 C3 H12 121.325 1.50 +XEY C1 C3 H12 121.325 1.50 +XEY C5 C4 C6 120.314 2.79 +XEY C5 C4 C2 120.314 2.79 +XEY C6 C4 C2 119.372 1.50 +XEY C6 C7 CL2 119.032 1.50 +XEY C6 C7 C3 122.239 1.50 +XEY CL2 C7 C3 118.730 1.50 +XEY N1 C8 O1 117.514 3.00 +XEY N1 C8 C5 116.794 1.50 +XEY O1 C8 C5 125.692 3.00 +XEY N1 C9 C10 119.271 3.00 +XEY N1 C9 H13 119.659 1.50 +XEY C10 C9 H13 121.070 3.00 +XEY C12 N1 C9 119.795 1.50 +XEY C12 N1 C8 117.766 3.00 +XEY C9 N1 C8 122.439 1.50 +XEY C16 N2 C17 117.583 2.04 loop_ _chem_comp_tor.comp_id @@ -207,75 +255,74 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -XEY const_59 CL1 C1 C2 C4 180.000 10.0 2 -XEY const_91 CL1 C1 C3 C7 180.000 10.0 2 -XEY const_25 C12 C17 N2 C16 0.000 10.0 2 -XEY const_15 C13 C10 C9 N1 180.000 10.0 2 -XEY const_43 C23 C18 C19 C20 180.000 10.0 2 -XEY other_tor_1 N3 C23 C18 C19 90.000 10.0 1 -XEY const_45 C18 C19 C20 C21 0.000 10.0 2 -XEY const_49 C19 C20 C21 C22 0.000 10.0 2 -XEY const_53 C20 C21 C22 C13 0.000 10.0 2 -XEY const_74 C1 C3 C7 CL2 180.000 10.0 2 -XEY const_62 C1 C2 C4 C5 180.000 10.0 2 -XEY const_sp2_sp2_8 O1 C8 N1 C12 0.000 5.0 2 -XEY const_10 C10 C9 N1 C12 180.000 10.0 2 -XEY sp2_sp2_9 C6 C4 C5 C8 180.000 5.0 2 -XEY const_sp2_sp2_2 C11 C5 C8 O1 180.000 5.0 2 -XEY const_85 C10 C11 C5 C8 0.000 10.0 2 -XEY const_67 C5 C4 C6 C7 180.000 10.0 2 -XEY const_70 C4 C6 C7 CL2 180.000 10.0 2 -XEY const_17 C9 C10 C11 C5 0.000 10.0 2 -XEY const_21 C14 C12 C17 N2 0.000 10.0 2 -XEY sp2_sp2_1 C17 C12 N1 C9 180.000 5.0 2 -XEY const_77 C17 C12 C14 C15 0.000 10.0 2 -XEY sp2_sp2_5 C9 C10 C13 C18 180.000 5.0 2 -XEY const_40 C10 C13 C18 C23 0.000 10.0 2 -XEY const_81 C18 C13 C22 C21 0.000 10.0 2 -XEY const_33 C12 C14 C15 C16 0.000 10.0 2 -XEY const_29 C14 C15 C16 N2 0.000 10.0 2 -XEY const_27 C15 C16 N2 C17 0.000 10.0 2 +XEY const_0 CL1 C1 C2 C4 180.000 0.0 1 +XEY const_1 CL1 C1 C3 C7 180.000 0.0 1 +XEY const_2 C12 C17 N2 C16 0.000 0.0 1 +XEY const_3 C13 C10 C9 N1 180.000 0.0 1 +XEY const_4 C23 C18 C19 C20 180.000 0.0 1 +XEY const_5 C18 C19 C20 C21 0.000 0.0 1 +XEY const_6 C19 C20 C21 C22 0.000 0.0 1 +XEY const_7 C20 C21 C22 C13 0.000 0.0 1 +XEY const_8 C1 C3 C7 CL2 180.000 0.0 1 +XEY const_9 C1 C2 C4 C5 180.000 0.0 1 +XEY const_10 O1 C8 N1 C12 0.000 0.0 1 +XEY const_11 C10 C9 N1 C12 180.000 0.0 1 +XEY sp2_sp2_1 C6 C4 C5 C8 180.000 5.0 2 +XEY const_12 C11 C5 C8 O1 180.000 0.0 1 +XEY const_13 C10 C11 C5 C8 0.000 0.0 1 +XEY const_14 C5 C4 C6 C7 180.000 0.0 1 +XEY const_15 C4 C6 C7 CL2 180.000 0.0 1 +XEY const_16 C9 C10 C11 C5 0.000 0.0 1 +XEY const_17 C14 C12 C17 N2 0.000 0.0 1 +XEY sp2_sp2_2 C17 C12 N1 C9 180.000 5.0 2 +XEY const_18 C17 C12 C14 C15 0.000 0.0 1 +XEY sp2_sp2_3 C9 C10 C13 C18 180.000 5.0 2 +XEY const_19 C10 C13 C18 C23 0.000 0.0 1 +XEY const_20 C18 C13 C22 C21 0.000 0.0 1 +XEY const_21 C12 C14 C15 C16 0.000 0.0 1 +XEY const_22 C14 C15 C16 N2 0.000 0.0 1 +XEY const_23 C15 C16 N2 C17 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -XEY plan-1 C1 0.020 -XEY plan-1 C2 0.020 -XEY plan-1 C3 0.020 -XEY plan-1 C4 0.020 -XEY plan-1 C5 0.020 -XEY plan-1 C6 0.020 -XEY plan-1 C7 0.020 +XEY plan-1 C1 0.020 +XEY plan-1 C2 0.020 +XEY plan-1 C3 0.020 +XEY plan-1 C4 0.020 +XEY plan-1 C5 0.020 +XEY plan-1 C6 0.020 +XEY plan-1 C7 0.020 XEY plan-1 CL1 0.020 XEY plan-1 CL2 0.020 -XEY plan-1 H1 0.020 +XEY plan-1 H1 0.020 XEY plan-1 H12 0.020 -XEY plan-1 H2 0.020 +XEY plan-1 H2 0.020 XEY plan-2 C12 0.020 XEY plan-2 C14 0.020 XEY plan-2 C15 0.020 XEY plan-2 C16 0.020 XEY plan-2 C17 0.020 -XEY plan-2 H4 0.020 -XEY plan-2 H5 0.020 -XEY plan-2 H6 0.020 -XEY plan-2 H7 0.020 -XEY plan-2 N1 0.020 -XEY plan-2 N2 0.020 +XEY plan-2 H4 0.020 +XEY plan-2 H5 0.020 +XEY plan-2 H6 0.020 +XEY plan-2 H7 0.020 +XEY plan-2 N1 0.020 +XEY plan-2 N2 0.020 XEY plan-3 C10 0.020 XEY plan-3 C11 0.020 XEY plan-3 C12 0.020 XEY plan-3 C13 0.020 -XEY plan-3 C4 0.020 -XEY plan-3 C5 0.020 -XEY plan-3 C8 0.020 -XEY plan-3 C9 0.020 +XEY plan-3 C4 0.020 +XEY plan-3 C5 0.020 +XEY plan-3 C8 0.020 +XEY plan-3 C9 0.020 XEY plan-3 H13 0.020 -XEY plan-3 H3 0.020 -XEY plan-3 N1 0.020 -XEY plan-3 O1 0.020 +XEY plan-3 H3 0.020 +XEY plan-3 N1 0.020 +XEY plan-3 O1 0.020 XEY plan-4 C10 0.020 XEY plan-4 C13 0.020 XEY plan-4 C18 0.020 @@ -286,8 +333,38 @@ XEY plan-4 C22 0.020 XEY plan-4 C23 0.020 XEY plan-4 H10 0.020 XEY plan-4 H11 0.020 -XEY plan-4 H8 0.020 -XEY plan-4 H9 0.020 +XEY plan-4 H8 0.020 +XEY plan-4 H9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +XEY ring-1 C1 YES +XEY ring-1 C2 YES +XEY ring-1 C6 YES +XEY ring-1 C3 YES +XEY ring-1 C4 YES +XEY ring-1 C7 YES +XEY ring-2 C12 YES +XEY ring-2 C14 YES +XEY ring-2 C15 YES +XEY ring-2 C16 YES +XEY ring-2 C17 YES +XEY ring-2 N2 YES +XEY ring-3 C5 YES +XEY ring-3 C11 YES +XEY ring-3 C10 YES +XEY ring-3 C8 YES +XEY ring-3 C9 YES +XEY ring-3 N1 YES +XEY ring-4 C13 YES +XEY ring-4 C18 YES +XEY ring-4 C19 YES +XEY ring-4 C20 YES +XEY ring-4 C21 YES +XEY ring-4 C22 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -295,20 +372,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -XEY SMILES ACDLabs 12.01 c1(cc(cc(c1)C4=CC(c2ccccc2C#N)=CN(c3cccnc3)C4=O)Cl)Cl -XEY InChI InChI 1.03 InChI=1S/C23H13Cl2N3O/c24-18-8-16(9-19(25)11-18)22-10-17(21-6-2-1-4-15(21)12-26)14-28(23(22)29)20-5-3-7-27-13-20/h1-11,13-14H -XEY InChIKey InChI 1.03 KXGLBZMRWKVPSY-UHFFFAOYSA-N -XEY SMILES_CANONICAL CACTVS 3.385 Clc1cc(Cl)cc(c1)C2=CC(=CN(c3cccnc3)C2=O)c4ccccc4C#N -XEY SMILES CACTVS 3.385 Clc1cc(Cl)cc(c1)C2=CC(=CN(c3cccnc3)C2=O)c4ccccc4C#N -XEY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1ccc(c(c1)C#N)C2=CN(C(=O)C(=C2)c3cc(cc(c3)Cl)Cl)c4cccnc4 -XEY SMILES "OpenEye OEToolkits" 2.0.7 c1ccc(c(c1)C#N)C2=CN(C(=O)C(=C2)c3cc(cc(c3)Cl)Cl)c4cccnc4 +XEY SMILES ACDLabs 12.01 "c1(cc(cc(c1)C4=CC(c2ccccc2C#N)=CN(c3cccnc3)C4=O)Cl)Cl" +XEY InChI InChI 1.03 "InChI=1S/C23H13Cl2N3O/c24-18-8-16(9-19(25)11-18)22-10-17(21-6-2-1-4-15(21)12-26)14-28(23(22)29)20-5-3-7-27-13-20/h1-11,13-14H" +XEY InChIKey InChI 1.03 KXGLBZMRWKVPSY-UHFFFAOYSA-N +XEY SMILES_CANONICAL CACTVS 3.385 "Clc1cc(Cl)cc(c1)C2=CC(=CN(c3cccnc3)C2=O)c4ccccc4C#N" +XEY SMILES CACTVS 3.385 "Clc1cc(Cl)cc(c1)C2=CC(=CN(c3cccnc3)C2=O)c4ccccc4C#N" +XEY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C#N)C2=CN(C(=O)C(=C2)c3cc(cc(c3)Cl)Cl)c4cccnc4" +XEY SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C#N)C2=CN(C(=O)C(=C2)c3cc(cc(c3)Cl)Cl)c4cccnc4" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -XEY acedrg 243 "dictionary generator" -XEY acedrg_database 11 "data source" -XEY rdkit 2017.03.2 "Chemoinformatics tool" -XEY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +XEY acedrg 326 "dictionary generator" +XEY acedrg_database 12 "data source" +XEY rdkit 2023.03.3 "Chemoinformatics tool" +XEY servalcat 0.4.120 'optimization tool' diff --git a/x/XF1.cif b/x/XF1.cif index a253eb59d..e5d825c96 100644 --- a/x/XF1.cif +++ b/x/XF1.cif @@ -13,130 +13,188 @@ data_comp_XF1 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -XF1 C7 C CR16 0 -21.679 -4.599 -25.776 -XF1 C8 C CR6 0 -22.955 -4.417 -26.269 -XF1 C9 C CR6 0 -24.143 -4.610 -25.387 -XF1 C10 C CR6 0 -24.352 -3.852 -24.208 -XF1 C11 C CSP 0 -23.426 -2.834 -23.774 -XF1 C12 C CR16 0 -25.485 -4.067 -23.411 -XF1 O1 O O 0 -19.743 -3.928 -28.695 -XF1 C1 C CR6 0 -20.745 -4.066 -28.006 -XF1 C2 C CR6 0 -19.232 -4.603 -26.080 -XF1 C3 C CR16 0 -18.312 -3.554 -26.046 -XF1 C4 C CR16 0 -16.735 -4.895 -25.042 -XF1 C5 C CR16 0 -17.590 -5.978 -25.027 -XF1 C6 C CR16 0 -18.860 -5.824 -25.552 -XF1 O2 O O2 0 -21.586 -4.638 -33.379 -XF1 C13 C CR16 0 -26.413 -5.028 -23.775 -XF1 C14 C CR16 0 -26.226 -5.775 -24.922 -XF1 C15 C CR16 0 -25.106 -5.566 -25.717 -XF1 C16 C CR16 0 -23.131 -4.083 -27.611 -XF1 C17 C CR6 0 -22.050 -3.901 -28.481 -XF1 C18 C CR6 0 -22.314 -3.538 -29.899 -XF1 C19 C CR16 0 -23.113 -2.433 -30.214 -XF1 C20 C CR6 0 -23.364 -2.105 -31.532 -XF1 C21 C CR16 0 -22.841 -2.856 -32.571 -XF1 C22 C CR6 0 -22.043 -3.964 -32.273 -XF1 C23 C CH2 0 -20.499 -5.566 -33.259 -XF1 C24 C CH2 0 -20.092 -6.032 -34.629 -XF1 C25 C CH3 0 -19.276 -4.998 -35.361 -XF1 C26 C CR16 0 -21.790 -4.310 -30.946 -XF1 N1 N NR6 0 -20.565 -4.415 -26.627 -XF1 N2 N NRD6 0 -17.078 -3.700 -25.542 -XF1 N3 N NSP 0 -22.661 -2.053 -23.421 -XF1 CL1 CL CL 0 -24.354 -0.721 -31.900 -XF1 H1 H H 0 -21.545 -4.826 -24.869 -XF1 H2 H H 0 -25.618 -3.561 -22.628 -XF1 H3 H H 0 -18.565 -2.719 -26.404 -XF1 H4 H H 0 -15.870 -4.997 -24.685 -XF1 H5 H H 0 -17.321 -6.806 -24.669 -XF1 H6 H H 0 -19.461 -6.546 -25.554 -XF1 H7 H H 0 -27.176 -5.173 -23.238 -XF1 H8 H H 0 -26.860 -6.429 -25.167 -XF1 H9 H H 0 -24.988 -6.086 -26.502 -XF1 H10 H H 0 -24.011 -3.969 -27.942 -XF1 H11 H H 0 -23.479 -1.907 -29.519 -XF1 H12 H H 0 -23.020 -2.620 -33.470 -XF1 H13 H H 0 -20.776 -6.333 -32.718 -XF1 H14 H H 0 -19.740 -5.134 -32.816 -XF1 H15 H H 0 -20.897 -6.238 -35.151 -XF1 H16 H H 0 -19.568 -6.858 -34.545 -XF1 H17 H H 0 -18.976 -5.362 -36.213 -XF1 H18 H H 0 -18.502 -4.753 -34.825 -XF1 H19 H H 0 -19.820 -4.207 -35.522 -XF1 H20 H H 0 -21.250 -5.060 -30.746 +XF1 C7 C1 C CR16 0 -2.094 1.197 -2.020 +XF1 C8 C2 C CR6 0 -2.106 -0.079 -1.455 +XF1 C9 C3 C CR6 0 -3.009 -1.142 -1.994 +XF1 C10 C4 C CR6 0 -2.591 -2.445 -2.351 +XF1 C11 C5 C CSP 0 -1.244 -2.912 -2.156 +XF1 C12 C6 C CR16 0 -3.490 -3.368 -2.892 +XF1 O1 O1 O O 0 0.458 2.805 -0.131 +XF1 C1 C7 C CR6 0 -0.313 1.910 -0.450 +XF1 C2 C8 C CR6 0 -1.295 3.519 -2.144 +XF1 C3 C9 C CR16 0 -1.382 3.728 -3.522 +XF1 C4 C10 C CR16 0 -1.629 5.994 -3.254 +XF1 C5 C11 C CR16 0 -1.621 5.878 -1.890 +XF1 C6 C12 C CR16 0 -1.487 4.620 -1.329 +XF1 O2 O2 O O 0 2.673 -2.670 2.179 +XF1 C13 C13 C CR16 0 -4.799 -3.007 -3.120 +XF1 C14 C14 C CR16 0 -5.222 -1.739 -2.814 +XF1 C15 C15 C CR16 0 -4.334 -0.812 -2.294 +XF1 C16 C16 C CR16 0 -1.164 -0.351 -0.458 +XF1 C17 C17 C CR6 0 -0.259 0.594 0.036 +XF1 C18 C18 C CR6 0 0.655 0.235 1.166 +XF1 C19 C19 C CR16 0 0.828 1.083 2.266 +XF1 C20 C20 C CR6 0 1.651 0.708 3.308 +XF1 C21 C21 C CR16 0 2.284 -0.515 3.336 +XF1 C22 C22 C CR6 0 2.096 -1.411 2.271 +XF1 C23 C23 C CH2 0 3.557 -3.261 3.165 +XF1 C24 C24 C CH2 0 4.992 -2.976 2.772 +XF1 C25 C25 C CH3 0 5.991 -2.980 3.911 +XF1 C26 C26 C CR16 0 1.261 -1.030 1.224 +XF1 N1 N1 N NH0 0 -1.205 2.178 -1.580 +XF1 N2 N2 N N20 0 -1.502 4.941 -4.064 +XF1 N3 N3 N NSP 0 -0.174 -3.284 -2.001 +XF1 CL1 CL1 CL CL 0 1.890 1.807 4.635 +XF1 H1 H1 H H 0 -2.700 1.403 -2.713 +XF1 H2 H2 H H 0 -3.201 -4.240 -3.102 +XF1 H3 H3 H H 0 -1.272 2.988 -4.099 +XF1 H4 H4 H H 0 -1.727 6.848 -3.638 +XF1 H5 H5 H H 0 -1.712 6.635 -1.338 +XF1 H6 H6 H H 0 -1.474 4.529 -0.396 +XF1 H7 H7 H H 0 -5.405 -3.634 -3.486 +XF1 H8 H8 H H 0 -6.119 -1.493 -2.970 +XF1 H9 H9 H H 0 -4.655 0.051 -2.072 +XF1 H10 H10 H H 0 -1.165 -1.216 -0.074 +XF1 H11 H11 H H 0 0.414 1.935 2.281 +XF1 H12 H12 H H 0 2.830 -0.736 4.066 +XF1 H13 H13 H H 0 3.366 -2.911 4.061 +XF1 H14 H14 H H 0 3.414 -4.234 3.187 +XF1 H15 H15 H H 0 5.271 -3.649 2.113 +XF1 H16 H16 H H 0 5.028 -2.101 2.329 +XF1 H17 H17 H H 0 6.888 -2.827 3.558 +XF1 H18 H18 H H 0 5.967 -3.841 4.369 +XF1 H19 H19 H H 0 5.769 -2.270 4.544 +XF1 H20 H20 H H 0 1.150 -1.627 0.499 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +XF1 C7 C[6a](C[6a]C[6a]2)(N[6a]C[6a]2)(H){1|H<1>,1|O<1>,5|C<3>} +XF1 C8 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]H){1|C<2>,1|H<1>,5|C<3>} +XF1 C9 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){1|N<3>,2|C<3>,4|H<1>} +XF1 C10 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CN){2|H<1>,3|C<3>} +XF1 C11 C(C[6a]C[6a]2)(N) +XF1 C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +XF1 O1 O(C[6a]C[6a]N[6a]) +XF1 C1 C[6a](C[6a]C[6a]2)(N[6a]C[6a]2)(O){2|H<1>,5|C<3>} +XF1 C2 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(N[6a]C[6a]2){1|O<1>,2|H<1>,3|C<3>} +XF1 C3 C[6a](C[6a]C[6a]N[6a])(N[6a]C[6a])(H){2|H<1>,3|C<3>} +XF1 C4 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +XF1 C5 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|N<3>} +XF1 C6 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +XF1 O2 O(C[6a]C[6a]2)(CCHH) +XF1 C13 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +XF1 C14 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +XF1 C15 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +XF1 C16 C[6a](C[6a]C[6a]2)2(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>} +XF1 C17 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){2|H<1>,5|C<3>} +XF1 C18 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|Cl<1>,1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>} +XF1 C19 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]2)(H){2|H<1>,3|C<3>} +XF1 C20 C[6a](C[6a]C[6a]H)2(Cl){1|O<2>,2|C<3>} +XF1 C21 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +XF1 C22 C[6a](C[6a]C[6a]H)2(OC){1|Cl<1>,2|C<3>} +XF1 C23 C(OC[6a])(CCHH)(H)2 +XF1 C24 C(CHHO)(CH3)(H)2 +XF1 C25 C(CCHH)(H)3 +XF1 C26 C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(H){2|H<1>,3|C<3>} +XF1 N1 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]O){1|N<2>,2|H<1>,4|C<3>} +XF1 N2 N[6a](C[6a]C[6a]H)2{1|C<3>,1|H<1>,1|N<3>} +XF1 N3 N(CC[6a]) +XF1 CL1 Cl(C[6a]C[6a]2) +XF1 H1 H(C[6a]C[6a]N[6a]) +XF1 H2 H(C[6a]C[6a]2) +XF1 H3 H(C[6a]C[6a]N[6a]) +XF1 H4 H(C[6a]C[6a]N[6a]) +XF1 H5 H(C[6a]C[6a]2) +XF1 H6 H(C[6a]C[6a]2) +XF1 H7 H(C[6a]C[6a]2) +XF1 H8 H(C[6a]C[6a]2) +XF1 H9 H(C[6a]C[6a]2) +XF1 H10 H(C[6a]C[6a]2) +XF1 H11 H(C[6a]C[6a]2) +XF1 H12 H(C[6a]C[6a]2) +XF1 H13 H(CCHO) +XF1 H14 H(CCHO) +XF1 H15 H(CCCH) +XF1 H16 H(CCCH) +XF1 H17 H(CCHH) +XF1 H18 H(CCHH) +XF1 H19 H(CCHH) +XF1 H20 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -XF1 C24 C25 SINGLE n 1.508 0.0200 1.508 0.0200 -XF1 C23 C24 SINGLE n 1.503 0.0136 1.503 0.0136 -XF1 O2 C23 SINGLE n 1.432 0.0101 1.432 0.0101 -XF1 O2 C22 SINGLE n 1.369 0.0106 1.369 0.0106 -XF1 C21 C22 DOUBLE y 1.393 0.0100 1.393 0.0100 -XF1 C20 C21 SINGLE y 1.381 0.0107 1.381 0.0107 -XF1 C22 C26 SINGLE y 1.387 0.0100 1.387 0.0100 -XF1 C20 CL1 SINGLE n 1.741 0.0100 1.741 0.0100 -XF1 C19 C20 DOUBLE y 1.379 0.0100 1.379 0.0100 +XF1 C24 C25 SINGLE n 1.506 0.0200 1.506 0.0200 +XF1 C23 C24 SINGLE n 1.503 0.0185 1.503 0.0185 +XF1 O2 C23 SINGLE n 1.439 0.0123 1.439 0.0123 +XF1 O2 C22 SINGLE n 1.372 0.0112 1.372 0.0112 +XF1 C21 C22 DOUBLE y 1.391 0.0131 1.391 0.0131 +XF1 C20 C21 SINGLE y 1.379 0.0100 1.379 0.0100 +XF1 C22 C26 SINGLE y 1.389 0.0100 1.389 0.0100 +XF1 C20 CL1 SINGLE n 1.740 0.0100 1.740 0.0100 +XF1 C19 C20 DOUBLE y 1.382 0.0100 1.382 0.0100 XF1 C18 C26 DOUBLE y 1.398 0.0100 1.398 0.0100 -XF1 C18 C19 SINGLE y 1.395 0.0132 1.395 0.0132 -XF1 C17 C18 SINGLE n 1.484 0.0100 1.484 0.0100 -XF1 O1 C1 DOUBLE n 1.221 0.0100 1.221 0.0100 -XF1 C1 C17 SINGLE y 1.391 0.0109 1.391 0.0109 -XF1 C16 C17 DOUBLE y 1.394 0.0100 1.394 0.0100 -XF1 C1 N1 SINGLE y 1.409 0.0193 1.409 0.0193 -XF1 C8 C16 SINGLE y 1.390 0.0100 1.390 0.0100 -XF1 C2 N1 SINGLE n 1.450 0.0100 1.450 0.0100 -XF1 C7 N1 SINGLE y 1.408 0.0192 1.408 0.0192 -XF1 C2 C3 DOUBLE y 1.390 0.0107 1.390 0.0107 -XF1 C3 N2 SINGLE y 1.333 0.0115 1.333 0.0115 -XF1 C7 C8 DOUBLE y 1.369 0.0200 1.369 0.0200 -XF1 C8 C9 SINGLE n 1.490 0.0100 1.490 0.0100 -XF1 C2 C6 SINGLE y 1.378 0.0100 1.378 0.0100 -XF1 C4 N2 DOUBLE y 1.336 0.0101 1.336 0.0101 -XF1 C9 C15 SINGLE y 1.393 0.0100 1.393 0.0100 +XF1 C18 C19 SINGLE y 1.395 0.0123 1.395 0.0123 +XF1 C17 C18 SINGLE n 1.483 0.0100 1.483 0.0100 +XF1 O1 C1 DOUBLE n 1.223 0.0100 1.223 0.0100 +XF1 C1 C17 SINGLE y 1.395 0.0118 1.395 0.0118 +XF1 C16 C17 DOUBLE y 1.392 0.0100 1.392 0.0100 +XF1 C1 N1 SINGLE y 1.445 0.0200 1.445 0.0200 +XF1 C8 C16 SINGLE y 1.395 0.0100 1.395 0.0100 +XF1 C2 N1 SINGLE n 1.445 0.0100 1.445 0.0100 +XF1 C7 N1 SINGLE y 1.387 0.0200 1.387 0.0200 +XF1 C2 C3 DOUBLE y 1.389 0.0115 1.389 0.0115 +XF1 C3 N2 SINGLE y 1.333 0.0100 1.333 0.0100 +XF1 C7 C8 DOUBLE y 1.392 0.0114 1.392 0.0114 +XF1 C8 C9 SINGLE n 1.482 0.0100 1.482 0.0100 +XF1 C2 C6 SINGLE y 1.378 0.0100 1.378 0.0100 +XF1 C4 N2 DOUBLE y 1.336 0.0102 1.336 0.0102 +XF1 C9 C15 SINGLE y 1.392 0.0100 1.392 0.0100 XF1 C14 C15 DOUBLE y 1.386 0.0100 1.386 0.0100 -XF1 C5 C6 DOUBLE y 1.380 0.0132 1.380 0.0132 -XF1 C9 C10 DOUBLE y 1.409 0.0108 1.409 0.0108 -XF1 C4 C5 SINGLE y 1.375 0.0134 1.375 0.0134 -XF1 C13 C14 SINGLE y 1.376 0.0124 1.376 0.0124 -XF1 C10 C11 SINGLE n 1.442 0.0100 1.442 0.0100 -XF1 C10 C12 SINGLE y 1.398 0.0100 1.398 0.0100 -XF1 C12 C13 DOUBLE y 1.382 0.0100 1.382 0.0100 -XF1 C11 N3 TRIPLE n 1.149 0.0200 1.149 0.0200 -XF1 C7 H1 SINGLE n 1.082 0.0130 0.944 0.0200 -XF1 C12 H2 SINGLE n 1.082 0.0130 0.941 0.0168 -XF1 C3 H3 SINGLE n 1.082 0.0130 0.944 0.0200 -XF1 C4 H4 SINGLE n 1.082 0.0130 0.942 0.0166 -XF1 C5 H5 SINGLE n 1.082 0.0130 0.941 0.0154 -XF1 C6 H6 SINGLE n 1.082 0.0130 0.939 0.0161 -XF1 C13 H7 SINGLE n 1.082 0.0130 0.944 0.0150 -XF1 C14 H8 SINGLE n 1.082 0.0130 0.943 0.0180 -XF1 C15 H9 SINGLE n 1.082 0.0130 0.949 0.0126 -XF1 C16 H10 SINGLE n 1.082 0.0130 0.947 0.0177 -XF1 C19 H11 SINGLE n 1.082 0.0130 0.945 0.0103 -XF1 C21 H12 SINGLE n 1.082 0.0130 0.947 0.0100 -XF1 C23 H13 SINGLE n 1.089 0.0100 0.979 0.0131 -XF1 C23 H14 SINGLE n 1.089 0.0100 0.979 0.0131 -XF1 C24 H15 SINGLE n 1.089 0.0100 0.981 0.0133 -XF1 C24 H16 SINGLE n 1.089 0.0100 0.981 0.0133 -XF1 C25 H17 SINGLE n 1.089 0.0100 0.973 0.0157 -XF1 C25 H18 SINGLE n 1.089 0.0100 0.973 0.0157 -XF1 C25 H19 SINGLE n 1.089 0.0100 0.973 0.0157 -XF1 C26 H20 SINGLE n 1.082 0.0130 0.946 0.0100 +XF1 C5 C6 DOUBLE y 1.384 0.0100 1.384 0.0100 +XF1 C9 C10 DOUBLE y 1.406 0.0100 1.406 0.0100 +XF1 C4 C5 SINGLE y 1.374 0.0147 1.374 0.0147 +XF1 C13 C14 SINGLE y 1.376 0.0151 1.376 0.0151 +XF1 C10 C11 SINGLE n 1.438 0.0106 1.438 0.0106 +XF1 C10 C12 SINGLE y 1.397 0.0100 1.397 0.0100 +XF1 C12 C13 DOUBLE y 1.379 0.0105 1.379 0.0105 +XF1 C11 N3 TRIPLE n 1.143 0.0104 1.143 0.0104 +XF1 C7 H1 SINGLE n 1.085 0.0150 0.945 0.0200 +XF1 C12 H2 SINGLE n 1.085 0.0150 0.943 0.0163 +XF1 C3 H3 SINGLE n 1.085 0.0150 0.945 0.0200 +XF1 C4 H4 SINGLE n 1.085 0.0150 0.942 0.0182 +XF1 C5 H5 SINGLE n 1.085 0.0150 0.942 0.0151 +XF1 C6 H6 SINGLE n 1.085 0.0150 0.938 0.0140 +XF1 C13 H7 SINGLE n 1.085 0.0150 0.945 0.0183 +XF1 C14 H8 SINGLE n 1.085 0.0150 0.943 0.0175 +XF1 C15 H9 SINGLE n 1.085 0.0150 0.948 0.0146 +XF1 C16 H10 SINGLE n 1.085 0.0150 0.948 0.0145 +XF1 C19 H11 SINGLE n 1.085 0.0150 0.948 0.0100 +XF1 C21 H12 SINGLE n 1.085 0.0150 0.940 0.0142 +XF1 C23 H13 SINGLE n 1.092 0.0100 0.983 0.0200 +XF1 C23 H14 SINGLE n 1.092 0.0100 0.983 0.0200 +XF1 C24 H15 SINGLE n 1.092 0.0100 0.982 0.0141 +XF1 C24 H16 SINGLE n 1.092 0.0100 0.982 0.0141 +XF1 C25 H17 SINGLE n 1.092 0.0100 0.976 0.0140 +XF1 C25 H18 SINGLE n 1.092 0.0100 0.976 0.0140 +XF1 C25 H19 SINGLE n 1.092 0.0100 0.976 0.0140 +XF1 C26 H20 SINGLE n 1.085 0.0150 0.946 0.0105 loop_ _chem_comp_angle.comp_id @@ -145,96 +203,96 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -XF1 N1 C7 C8 119.551 3.00 -XF1 N1 C7 H1 119.880 1.50 -XF1 C8 C7 H1 120.568 1.50 -XF1 C16 C8 C7 119.116 1.64 -XF1 C16 C8 C9 120.516 1.52 -XF1 C7 C8 C9 120.368 1.50 -XF1 C8 C9 C15 120.904 1.52 -XF1 C8 C9 C10 121.259 1.64 -XF1 C15 C9 C10 117.837 1.50 -XF1 C9 C10 C11 121.146 1.50 -XF1 C9 C10 C12 121.094 1.50 -XF1 C11 C10 C12 117.760 1.50 -XF1 C10 C11 N3 177.968 1.50 -XF1 C10 C12 C13 119.676 1.50 -XF1 C10 C12 H2 120.409 1.50 -XF1 C13 C12 H2 119.914 1.50 -XF1 O1 C1 C17 123.898 1.50 -XF1 O1 C1 N1 116.550 1.80 -XF1 C17 C1 N1 119.551 3.00 -XF1 N1 C2 C3 120.546 1.53 -XF1 N1 C2 C6 120.707 1.50 -XF1 C3 C2 C6 118.747 1.50 -XF1 C2 C3 N2 121.922 1.50 -XF1 C2 C3 H3 118.799 1.50 -XF1 N2 C3 H3 119.279 1.50 -XF1 N2 C4 C5 123.259 1.50 -XF1 N2 C4 H4 118.143 1.50 -XF1 C5 C4 H4 118.598 1.50 -XF1 C6 C5 C4 118.986 1.50 -XF1 C6 C5 H5 120.087 1.50 -XF1 C4 C5 H5 120.927 1.50 -XF1 C2 C6 C5 119.620 1.50 -XF1 C2 C6 H6 120.341 1.50 -XF1 C5 C6 H6 120.038 1.50 -XF1 C23 O2 C22 118.103 1.50 -XF1 C14 C13 C12 120.016 1.50 -XF1 C14 C13 H7 120.037 1.50 -XF1 C12 C13 H7 119.946 1.50 -XF1 C15 C14 C13 120.070 1.50 -XF1 C15 C14 H8 119.913 1.50 -XF1 C13 C14 H8 120.017 1.50 -XF1 C9 C15 C14 121.306 1.50 -XF1 C9 C15 H9 119.160 1.50 -XF1 C14 C15 H9 119.534 1.50 -XF1 C17 C16 C8 121.025 1.50 -XF1 C17 C16 H10 119.488 1.50 -XF1 C8 C16 H10 119.488 1.50 -XF1 C18 C17 C1 120.498 1.63 -XF1 C18 C17 C16 120.386 1.52 -XF1 C1 C17 C16 119.116 1.64 -XF1 C26 C18 C19 118.713 1.50 -XF1 C26 C18 C17 120.643 1.52 -XF1 C19 C18 C17 120.643 1.52 -XF1 C20 C19 C18 120.572 1.50 -XF1 C20 C19 H11 119.816 1.50 -XF1 C18 C19 H11 119.612 1.50 -XF1 C21 C20 CL1 119.126 1.50 -XF1 C21 C20 C19 121.346 1.50 -XF1 CL1 C20 C19 119.528 1.50 -XF1 C22 C21 C20 118.758 1.50 -XF1 C22 C21 H12 120.749 1.50 -XF1 C20 C21 H12 120.493 1.50 -XF1 O2 C22 C21 118.268 3.00 -XF1 O2 C22 C26 121.250 3.00 -XF1 C21 C22 C26 120.483 1.50 -XF1 C24 C23 O2 109.363 2.29 -XF1 C24 C23 H13 109.925 1.50 -XF1 C24 C23 H14 109.925 1.50 -XF1 O2 C23 H13 109.943 1.50 -XF1 O2 C23 H14 109.943 1.50 -XF1 H13 C23 H14 108.474 1.50 -XF1 C25 C24 C23 111.939 1.73 -XF1 C25 C24 H15 109.194 1.50 -XF1 C25 C24 H16 109.194 1.50 -XF1 C23 C24 H15 109.095 1.50 -XF1 C23 C24 H16 109.095 1.50 -XF1 H15 C24 H16 107.894 1.50 -XF1 C24 C25 H17 109.599 1.50 -XF1 C24 C25 H18 109.599 1.50 -XF1 C24 C25 H19 109.599 1.50 -XF1 H17 C25 H18 109.380 1.50 -XF1 H17 C25 H19 109.380 1.50 -XF1 H18 C25 H19 109.380 1.50 -XF1 C22 C26 C18 120.128 1.50 -XF1 C22 C26 H20 119.876 1.50 -XF1 C18 C26 H20 119.995 1.50 -XF1 C1 N1 C2 118.711 1.56 -XF1 C1 N1 C7 121.641 1.50 -XF1 C2 N1 C7 119.648 1.50 -XF1 C3 N2 C4 117.466 1.50 +XF1 N1 C7 C8 119.271 3.00 +XF1 N1 C7 H1 119.659 1.50 +XF1 C8 C7 H1 121.070 3.00 +XF1 C16 C8 C7 119.839 2.74 +XF1 C16 C8 C9 120.005 2.79 +XF1 C7 C8 C9 120.155 1.50 +XF1 C8 C9 C15 120.698 2.79 +XF1 C8 C9 C10 121.137 3.00 +XF1 C15 C9 C10 118.165 1.50 +XF1 C9 C10 C11 121.130 1.50 +XF1 C9 C10 C12 120.859 1.50 +XF1 C11 C10 C12 118.011 1.50 +XF1 C10 C11 N3 180.000 3.00 +XF1 C10 C12 C13 119.784 1.50 +XF1 C10 C12 H2 120.196 1.50 +XF1 C13 C12 H2 120.019 1.50 +XF1 O1 C1 C17 125.692 3.00 +XF1 O1 C1 N1 117.514 3.00 +XF1 C17 C1 N1 116.794 1.50 +XF1 N1 C2 C3 120.700 2.82 +XF1 N1 C2 C6 120.521 1.55 +XF1 C3 C2 C6 118.779 1.63 +XF1 C2 C3 N2 121.952 1.67 +XF1 C2 C3 H3 118.912 1.50 +XF1 N2 C3 H3 119.136 1.50 +XF1 N2 C4 C5 122.993 2.84 +XF1 N2 C4 H4 118.290 1.50 +XF1 C5 C4 H4 118.717 1.50 +XF1 C6 C5 C4 119.033 1.50 +XF1 C6 C5 H5 120.080 1.50 +XF1 C4 C5 H5 120.887 1.50 +XF1 C2 C6 C5 119.659 1.50 +XF1 C2 C6 H6 120.311 1.50 +XF1 C5 C6 H6 120.030 1.50 +XF1 C23 O2 C22 118.039 1.50 +XF1 C14 C13 C12 119.988 1.50 +XF1 C14 C13 H7 120.061 1.50 +XF1 C12 C13 H7 119.951 1.50 +XF1 C15 C14 C13 120.028 1.50 +XF1 C15 C14 H8 119.925 1.50 +XF1 C13 C14 H8 120.047 1.50 +XF1 C9 C15 C14 121.175 1.50 +XF1 C9 C15 H9 119.240 1.50 +XF1 C14 C15 H9 119.585 1.50 +XF1 C17 C16 C8 121.817 1.50 +XF1 C17 C16 H10 119.181 1.50 +XF1 C8 C16 H10 119.002 1.50 +XF1 C18 C17 C1 119.536 1.81 +XF1 C18 C17 C16 120.624 2.79 +XF1 C1 C17 C16 119.839 2.74 +XF1 C26 C18 C19 118.945 1.50 +XF1 C26 C18 C17 120.527 2.79 +XF1 C19 C18 C17 120.527 2.79 +XF1 C20 C19 C18 119.781 1.50 +XF1 C20 C19 H11 120.187 1.50 +XF1 C18 C19 H11 120.032 1.50 +XF1 C21 C20 CL1 119.111 1.50 +XF1 C21 C20 C19 121.526 1.50 +XF1 CL1 C20 C19 119.363 1.50 +XF1 C22 C21 C20 118.693 1.50 +XF1 C22 C21 H12 120.622 1.50 +XF1 C20 C21 H12 120.684 1.50 +XF1 O2 C22 C21 117.342 3.00 +XF1 O2 C22 C26 122.028 1.50 +XF1 C21 C22 C26 120.629 1.50 +XF1 C24 C23 O2 109.027 3.00 +XF1 C24 C23 H13 109.931 1.50 +XF1 C24 C23 H14 109.931 1.50 +XF1 O2 C23 H13 109.949 1.50 +XF1 O2 C23 H14 109.949 1.50 +XF1 H13 C23 H14 108.429 1.50 +XF1 C25 C24 C23 112.240 3.00 +XF1 C25 C24 H15 109.157 1.52 +XF1 C25 C24 H16 109.157 1.52 +XF1 C23 C24 H15 109.048 1.50 +XF1 C23 C24 H16 109.048 1.50 +XF1 H15 C24 H16 107.861 1.50 +XF1 C24 C25 H17 109.631 1.50 +XF1 C24 C25 H18 109.631 1.50 +XF1 C24 C25 H19 109.631 1.50 +XF1 H17 C25 H18 109.381 1.50 +XF1 H17 C25 H19 109.381 1.50 +XF1 H18 C25 H19 109.381 1.50 +XF1 C22 C26 C18 120.425 1.50 +XF1 C22 C26 H20 119.769 1.50 +XF1 C18 C26 H20 119.805 1.50 +XF1 C1 N1 C2 117.766 3.00 +XF1 C1 N1 C7 122.439 1.50 +XF1 C2 N1 C7 119.795 1.50 +XF1 C3 N2 C4 117.583 2.04 loop_ _chem_comp_tor.comp_id @@ -246,79 +304,78 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -XF1 const_81 N1 C7 C8 C16 0.000 10.0 2 -XF1 const_21 C8 C7 N1 C1 0.000 10.0 2 -XF1 const_69 N2 C4 C5 C6 0.000 10.0 2 -XF1 const_67 C5 C4 N2 C3 0.000 10.0 2 -XF1 const_73 C4 C5 C6 C2 0.000 10.0 2 -XF1 sp2_sp2_1 C21 C22 O2 C23 180.000 5.0 2 -XF1 sp3_sp3_19 C24 C23 O2 C22 180.000 10.0 3 -XF1 const_sp2_sp2_9 C12 C13 C14 C15 0.000 5.0 2 -XF1 const_sp2_sp2_5 C13 C14 C15 C9 0.000 5.0 2 -XF1 const_34 C8 C16 C17 C18 180.000 10.0 2 -XF1 sp2_sp2_3 C1 C17 C18 C26 180.000 5.0 2 -XF1 const_77 C26 C18 C19 C20 0.000 10.0 2 -XF1 const_41 C19 C18 C26 C22 0.000 10.0 2 -XF1 const_37 C17 C16 C8 C7 0.000 10.0 2 -XF1 sp2_sp2_11 C16 C8 C9 C15 180.000 5.0 2 -XF1 const_58 C18 C19 C20 CL1 180.000 10.0 2 -XF1 const_55 CL1 C20 C21 C22 180.000 10.0 2 -XF1 const_50 C20 C21 C22 O2 180.000 10.0 2 -XF1 const_47 O2 C22 C26 C18 180.000 10.0 2 -XF1 sp3_sp3_10 O2 C23 C24 C25 180.000 10.0 3 -XF1 sp3_sp3_1 C23 C24 C25 H17 180.000 10.0 3 -XF1 const_sp2_sp2_2 C14 C15 C9 C8 180.000 5.0 2 -XF1 const_92 C11 C10 C9 C8 0.000 10.0 2 -XF1 other_tor_1 N3 C11 C10 C9 90.000 10.0 1 -XF1 const_19 C11 C10 C12 C13 180.000 10.0 2 -XF1 const_13 C10 C12 C13 C14 0.000 10.0 2 -XF1 const_32 O1 C1 C17 C18 0.000 10.0 2 -XF1 const_28 O1 C1 N1 C2 0.000 10.0 2 -XF1 const_87 N1 C2 C6 C5 180.000 10.0 2 -XF1 sp2_sp2_7 C3 C2 N1 C1 180.000 5.0 2 -XF1 const_63 N1 C2 C3 N2 180.000 10.0 2 -XF1 const_65 C2 C3 N2 C4 0.000 10.0 2 +XF1 const_0 N1 C7 C8 C16 0.000 0.0 1 +XF1 const_1 C8 C7 N1 C1 0.000 0.0 1 +XF1 const_2 N2 C4 C5 C6 0.000 0.0 1 +XF1 const_3 C5 C4 N2 C3 0.000 0.0 1 +XF1 const_4 C4 C5 C6 C2 0.000 0.0 1 +XF1 sp2_sp2_1 C21 C22 O2 C23 180.000 5.0 2 +XF1 sp2_sp3_1 C24 C23 O2 C22 180.000 20.0 3 +XF1 const_5 C12 C13 C14 C15 0.000 0.0 1 +XF1 const_6 C13 C14 C15 C9 0.000 0.0 1 +XF1 const_7 C8 C16 C17 C18 180.000 0.0 1 +XF1 sp2_sp2_2 C1 C17 C18 C26 180.000 5.0 2 +XF1 const_8 C26 C18 C19 C20 0.000 0.0 1 +XF1 const_9 C19 C18 C26 C22 0.000 0.0 1 +XF1 const_10 C17 C16 C8 C7 0.000 0.0 1 +XF1 sp2_sp2_3 C16 C8 C9 C15 180.000 5.0 2 +XF1 const_11 C18 C19 C20 CL1 180.000 0.0 1 +XF1 const_12 CL1 C20 C21 C22 180.000 0.0 1 +XF1 const_13 C20 C21 C22 O2 180.000 0.0 1 +XF1 const_14 O2 C22 C26 C18 180.000 0.0 1 +XF1 sp3_sp3_1 O2 C23 C24 C25 180.000 10.0 3 +XF1 sp3_sp3_2 C23 C24 C25 H17 180.000 10.0 3 +XF1 const_15 C14 C15 C9 C8 180.000 0.0 1 +XF1 const_16 C11 C10 C9 C8 0.000 0.0 1 +XF1 const_17 C11 C10 C12 C13 180.000 0.0 1 +XF1 const_18 C10 C12 C13 C14 0.000 0.0 1 +XF1 const_19 O1 C1 C17 C18 0.000 0.0 1 +XF1 const_20 O1 C1 N1 C2 0.000 0.0 1 +XF1 const_21 N1 C2 C6 C5 180.000 0.0 1 +XF1 sp2_sp2_4 C3 C2 N1 C1 180.000 5.0 2 +XF1 const_22 N1 C2 C3 N2 180.000 0.0 1 +XF1 const_23 C2 C3 N2 C4 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -XF1 plan-1 C1 0.020 +XF1 plan-1 C1 0.020 XF1 plan-1 C16 0.020 XF1 plan-1 C17 0.020 XF1 plan-1 C18 0.020 -XF1 plan-1 C2 0.020 -XF1 plan-1 C7 0.020 -XF1 plan-1 C8 0.020 -XF1 plan-1 C9 0.020 -XF1 plan-1 H1 0.020 +XF1 plan-1 C2 0.020 +XF1 plan-1 C7 0.020 +XF1 plan-1 C8 0.020 +XF1 plan-1 C9 0.020 +XF1 plan-1 H1 0.020 XF1 plan-1 H10 0.020 -XF1 plan-1 N1 0.020 -XF1 plan-1 O1 0.020 -XF1 plan-2 C2 0.020 -XF1 plan-2 C3 0.020 -XF1 plan-2 C4 0.020 -XF1 plan-2 C5 0.020 -XF1 plan-2 C6 0.020 -XF1 plan-2 H3 0.020 -XF1 plan-2 H4 0.020 -XF1 plan-2 H5 0.020 -XF1 plan-2 H6 0.020 -XF1 plan-2 N1 0.020 -XF1 plan-2 N2 0.020 +XF1 plan-1 N1 0.020 +XF1 plan-1 O1 0.020 +XF1 plan-2 C2 0.020 +XF1 plan-2 C3 0.020 +XF1 plan-2 C4 0.020 +XF1 plan-2 C5 0.020 +XF1 plan-2 C6 0.020 +XF1 plan-2 H3 0.020 +XF1 plan-2 H4 0.020 +XF1 plan-2 H5 0.020 +XF1 plan-2 H6 0.020 +XF1 plan-2 N1 0.020 +XF1 plan-2 N2 0.020 XF1 plan-3 C10 0.020 XF1 plan-3 C11 0.020 XF1 plan-3 C12 0.020 XF1 plan-3 C13 0.020 XF1 plan-3 C14 0.020 XF1 plan-3 C15 0.020 -XF1 plan-3 C8 0.020 -XF1 plan-3 C9 0.020 -XF1 plan-3 H2 0.020 -XF1 plan-3 H7 0.020 -XF1 plan-3 H8 0.020 -XF1 plan-3 H9 0.020 +XF1 plan-3 C8 0.020 +XF1 plan-3 C9 0.020 +XF1 plan-3 H2 0.020 +XF1 plan-3 H7 0.020 +XF1 plan-3 H8 0.020 +XF1 plan-3 H9 0.020 XF1 plan-4 C17 0.020 XF1 plan-4 C18 0.020 XF1 plan-4 C19 0.020 @@ -330,7 +387,37 @@ XF1 plan-4 CL1 0.020 XF1 plan-4 H11 0.020 XF1 plan-4 H12 0.020 XF1 plan-4 H20 0.020 -XF1 plan-4 O2 0.020 +XF1 plan-4 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +XF1 ring-1 C7 YES +XF1 ring-1 C8 YES +XF1 ring-1 C1 YES +XF1 ring-1 C16 YES +XF1 ring-1 C17 YES +XF1 ring-1 N1 YES +XF1 ring-2 C2 YES +XF1 ring-2 C3 YES +XF1 ring-2 C4 YES +XF1 ring-2 C5 YES +XF1 ring-2 C6 YES +XF1 ring-2 N2 YES +XF1 ring-3 C9 YES +XF1 ring-3 C10 YES +XF1 ring-3 C12 YES +XF1 ring-3 C13 YES +XF1 ring-3 C14 YES +XF1 ring-3 C15 YES +XF1 ring-4 C18 YES +XF1 ring-4 C19 YES +XF1 ring-4 C20 YES +XF1 ring-4 C21 YES +XF1 ring-4 C22 YES +XF1 ring-4 C26 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -338,20 +425,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -XF1 SMILES ACDLabs 12.01 C2=C(c1c(C#N)cccc1)C=C(C(=O)N2c3cccnc3)c4cc(cc(OCCC)c4)Cl -XF1 InChI InChI 1.03 InChI=1S/C26H20ClN3O2/c1-2-10-32-23-12-19(11-21(27)14-23)25-13-20(24-8-4-3-6-18(24)15-28)17-30(26(25)31)22-7-5-9-29-16-22/h3-9,11-14,16-17H,2,10H2,1H3 -XF1 InChIKey InChI 1.03 KFGXONJZGIXSGH-UHFFFAOYSA-N -XF1 SMILES_CANONICAL CACTVS 3.385 CCCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O)c3cccnc3)c4ccccc4C#N -XF1 SMILES CACTVS 3.385 CCCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O)c3cccnc3)c4ccccc4C#N -XF1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CCCOc1cc(cc(c1)Cl)C2=CC(=CN(C2=O)c3cccnc3)c4ccccc4C#N -XF1 SMILES "OpenEye OEToolkits" 2.0.7 CCCOc1cc(cc(c1)Cl)C2=CC(=CN(C2=O)c3cccnc3)c4ccccc4C#N +XF1 SMILES ACDLabs 12.01 "C2=C(c1c(C#N)cccc1)C=C(C(=O)N2c3cccnc3)c4cc(cc(OCCC)c4)Cl" +XF1 InChI InChI 1.03 "InChI=1S/C26H20ClN3O2/c1-2-10-32-23-12-19(11-21(27)14-23)25-13-20(24-8-4-3-6-18(24)15-28)17-30(26(25)31)22-7-5-9-29-16-22/h3-9,11-14,16-17H,2,10H2,1H3" +XF1 InChIKey InChI 1.03 KFGXONJZGIXSGH-UHFFFAOYSA-N +XF1 SMILES_CANONICAL CACTVS 3.385 "CCCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O)c3cccnc3)c4ccccc4C#N" +XF1 SMILES CACTVS 3.385 "CCCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O)c3cccnc3)c4ccccc4C#N" +XF1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCOc1cc(cc(c1)Cl)C2=CC(=CN(C2=O)c3cccnc3)c4ccccc4C#N" +XF1 SMILES "OpenEye OEToolkits" 2.0.7 "CCCOc1cc(cc(c1)Cl)C2=CC(=CN(C2=O)c3cccnc3)c4ccccc4C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -XF1 acedrg 243 "dictionary generator" -XF1 acedrg_database 11 "data source" -XF1 rdkit 2017.03.2 "Chemoinformatics tool" -XF1 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +XF1 acedrg 326 "dictionary generator" +XF1 acedrg_database 12 "data source" +XF1 rdkit 2023.03.3 "Chemoinformatics tool" +XF1 servalcat 0.4.120 'optimization tool' diff --git a/x/XFD.cif b/x/XFD.cif index 6322de7ca..68b210168 100644 --- a/x/XFD.cif +++ b/x/XFD.cif @@ -13,133 +13,192 @@ data_comp_XFD loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -XFD C9 C CR6 0 -24.136 -4.827 -25.167 -XFD C3 C CR16 0 -18.425 -3.477 -26.235 -XFD C4 C CR16 0 -16.730 -4.699 -25.275 -XFD N1 N NR6 0 -20.666 -4.464 -26.641 -XFD C2 C CR6 0 -19.294 -4.567 -26.173 -XFD C19 C CR16 0 -23.560 -2.718 -30.093 -XFD C20 C CR6 0 -23.909 -2.431 -31.398 -XFD C21 C CR16 0 -23.389 -3.155 -32.457 -XFD C22 C CR6 0 -22.491 -4.193 -32.195 -XFD C23 C CH2 0 -20.867 -5.720 -33.211 -XFD C24 C CH1 0 -20.499 -6.157 -34.587 -XFD C25 C CR16 0 -22.139 -4.499 -30.880 -XFD C7 C CR16 0 -21.712 -4.689 -25.719 -XFD C12 C CR16 0 -25.350 -4.338 -23.096 -XFD C13 C CR16 0 -26.261 -5.338 -23.391 -XFD C18 C CR6 0 -22.661 -3.755 -29.812 -XFD C17 C CR6 0 -22.290 -4.073 -28.407 -XFD C14 C CR16 0 -26.127 -6.080 -24.549 -XFD C15 C CR16 0 -25.078 -5.826 -25.424 -XFD C16 C CR16 0 -23.302 -4.294 -27.465 -XFD C1 C CR6 0 -20.950 -4.155 -28.013 -XFD C10 C CR6 0 -24.289 -4.077 -23.974 -XFD C11 C CSP 0 -23.379 -3.019 -23.608 -XFD C26 C CH2 0 -19.384 -5.443 -35.284 -XFD C27 C CH2 0 -19.178 -6.832 -34.783 -XFD C5 C CR16 0 -17.529 -5.818 -25.163 -XFD C6 C CR16 0 -18.834 -5.745 -25.616 -XFD C8 C CR6 0 -23.023 -4.588 -26.131 -XFD N2 N NRD6 0 -17.159 -3.544 -25.802 -XFD N3 N NSP 0 -22.623 -2.205 -23.312 -XFD O1 O O 0 -20.002 -3.978 -28.765 -XFD O2 O O2 0 -22.038 -4.857 -33.309 -XFD CL1 CL CL 0 -25.023 -1.133 -31.724 -XFD H1 H H 0 -18.738 -2.670 -26.613 -XFD H2 H H 0 -15.841 -4.746 -24.967 -XFD H3 H H 0 -23.926 -2.212 -29.385 -XFD H4 H H 0 -23.637 -2.946 -33.347 -XFD H5 H H 0 -20.119 -5.232 -32.800 -XFD H6 H H 0 -21.070 -6.502 -32.654 -XFD H7 H H 0 -21.242 -6.474 -35.160 -XFD H8 H H 0 -21.531 -5.201 -30.702 -XFD H9 H H 0 -21.508 -4.888 -24.819 -XFD H10 H H 0 -25.447 -3.835 -22.306 -XFD H11 H H 0 -26.975 -5.514 -22.800 -XFD H12 H H 0 -26.748 -6.760 -24.746 -XFD H13 H H 0 -24.996 -6.343 -26.215 -XFD H14 H H 0 -24.206 -4.236 -27.741 -XFD H15 H H 0 -19.459 -5.314 -36.251 -XFD H16 H H 0 -18.939 -4.715 -34.806 -XFD H17 H H 0 -19.127 -7.552 -35.443 -XFD H18 H H 0 -18.608 -6.953 -33.997 -XFD H19 H H 0 -17.200 -6.616 -24.789 -XFD H20 H H 0 -19.398 -6.493 -25.552 +XFD C9 C1 C CR6 0 -24.180 -4.648 -25.147 +XFD C3 C2 C CR16 0 -18.278 -3.585 -26.440 +XFD C4 C3 C CR16 0 -16.713 -4.778 -25.258 +XFD N1 N1 N NH0 0 -20.671 -4.301 -26.564 +XFD C2 C4 C CR6 0 -19.306 -4.458 -26.073 +XFD C19 C5 C CR16 0 -23.705 -2.792 -30.141 +XFD C20 C6 C CR6 0 -24.048 -2.587 -31.463 +XFD C21 C7 C CR16 0 -23.412 -3.252 -32.489 +XFD C22 C8 C CR6 0 -22.387 -4.139 -32.182 +XFD C23 C9 C CH2 0 -20.766 -5.686 -33.244 +XFD C24 C10 C CH1 0 -20.445 -6.131 -34.631 +XFD C25 C11 C CR16 0 -22.024 -4.348 -30.851 +XFD C7 C12 C CR16 0 -21.735 -4.549 -25.694 +XFD C12 C13 C CR16 0 -25.303 -4.480 -22.982 +XFD C13 C14 C CR16 0 -26.278 -5.354 -23.406 +XFD C18 C15 C CR6 0 -22.636 -3.636 -29.809 +XFD C17 C16 C CR6 0 -22.277 -3.897 -28.380 +XFD C14 C17 C CR16 0 -26.214 -5.893 -24.665 +XFD C15 C18 C CR16 0 -25.168 -5.565 -25.513 +XFD C16 C19 C CR16 0 -23.294 -4.157 -27.457 +XFD C1 C20 C CR6 0 -20.936 -4.047 -27.989 +XFD C10 C21 C CR6 0 -24.234 -4.159 -23.823 +XFD C11 C22 C CSP 0 -23.278 -3.212 -23.312 +XFD C26 C23 C CH2 0 -19.385 -5.464 -35.447 +XFD C27 C24 C CH2 0 -19.133 -6.817 -34.864 +XFD C5 C25 C CR16 0 -17.643 -5.710 -24.884 +XFD C6 C26 C CR16 0 -18.948 -5.560 -25.316 +XFD C8 C27 C CR6 0 -23.059 -4.382 -26.097 +XFD N2 N2 N N20 0 -17.021 -3.724 -26.017 +XFD N3 N3 N NSP 0 -22.519 -2.461 -22.906 +XFD O1 O1 O O 0 -19.983 -3.866 -28.735 +XFD O2 O2 O O 0 -21.853 -4.722 -33.323 +XFD CL1 CL1 CL CL 0 -25.331 -1.477 -31.847 +XFD H1 H1 H H 0 -18.494 -2.827 -26.959 +XFD H2 H2 H H 0 -15.822 -4.880 -24.969 +XFD H3 H3 H H 0 -24.152 -2.303 -29.462 +XFD H4 H4 H H 0 -23.667 -3.108 -33.382 +XFD H5 H5 H H 0 -19.983 -5.273 -32.823 +XFD H6 H6 H H 0 -21.037 -6.455 -32.702 +XFD H7 H7 H H 0 -21.210 -6.493 -35.140 +XFD H8 H8 H H 0 -21.325 -4.950 -30.647 +XFD H9 H9 H H 0 -21.557 -4.723 -24.785 +XFD H10 H10 H H 0 -25.349 -4.109 -22.116 +XFD H11 H11 H H 0 -26.991 -5.583 -22.828 +XFD H12 H12 H H 0 -26.882 -6.493 -24.955 +XFD H13 H13 H H 0 -25.146 -5.949 -26.380 +XFD H14 H14 H H 0 -24.193 -4.069 -27.742 +XFD H15 H15 H H 0 -19.525 -5.402 -36.415 +XFD H16 H16 H H 0 -18.913 -4.701 -35.052 +XFD H17 H17 H H 0 -18.471 -6.830 -34.141 +XFD H18 H18 H H 0 -19.119 -7.588 -35.469 +XFD H19 H19 H H 0 -17.403 -6.446 -24.348 +XFD H20 H20 H H 0 -19.592 -6.192 -25.061 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +XFD C9 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){1|N<3>,2|C<3>,4|H<1>} +XFD C3 C[6a](C[6a]C[6a]N[6a])(N[6a]C[6a])(H){2|H<1>,3|C<3>} +XFD C4 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +XFD N1 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]O){1|N<2>,2|H<1>,4|C<3>} +XFD C2 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(N[6a]C[6a]2){1|O<1>,2|H<1>,3|C<3>} +XFD C19 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]2)(H){2|H<1>,3|C<3>} +XFD C20 C[6a](C[6a]C[6a]H)2(Cl){1|O<2>,2|C<3>} +XFD C21 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +XFD C22 C[6a](C[6a]C[6a]H)2(OC){1|Cl<1>,2|C<3>} +XFD C23 C(C[3]C[3]2H)(OC[6a])(H)2 +XFD C24 C[3](C[3]C[3]HH)2(CHHO)(H) +XFD C25 C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(H){2|H<1>,3|C<3>} +XFD C7 C[6a](C[6a]C[6a]2)(N[6a]C[6a]2)(H){1|H<1>,1|O<1>,5|C<3>} +XFD C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +XFD C13 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +XFD C18 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|Cl<1>,1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>} +XFD C17 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){2|H<1>,5|C<3>} +XFD C14 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +XFD C15 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +XFD C16 C[6a](C[6a]C[6a]2)2(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>} +XFD C1 C[6a](C[6a]C[6a]2)(N[6a]C[6a]2)(O){2|H<1>,5|C<3>} +XFD C10 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CN){2|H<1>,3|C<3>} +XFD C11 C(C[6a]C[6a]2)(N) +XFD C26 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +XFD C27 C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2 +XFD C5 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|N<3>} +XFD C6 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +XFD C8 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]H){1|C<2>,1|H<1>,5|C<3>} +XFD N2 N[6a](C[6a]C[6a]H)2{1|C<3>,1|H<1>,1|N<3>} +XFD N3 N(CC[6a]) +XFD O1 O(C[6a]C[6a]N[6a]) +XFD O2 O(C[6a]C[6a]2)(CC[3]HH) +XFD CL1 Cl(C[6a]C[6a]2) +XFD H1 H(C[6a]C[6a]N[6a]) +XFD H2 H(C[6a]C[6a]N[6a]) +XFD H3 H(C[6a]C[6a]2) +XFD H4 H(C[6a]C[6a]2) +XFD H5 H(CC[3]HO) +XFD H6 H(CC[3]HO) +XFD H7 H(C[3]C[3]2C) +XFD H8 H(C[6a]C[6a]2) +XFD H9 H(C[6a]C[6a]N[6a]) +XFD H10 H(C[6a]C[6a]2) +XFD H11 H(C[6a]C[6a]2) +XFD H12 H(C[6a]C[6a]2) +XFD H13 H(C[6a]C[6a]2) +XFD H14 H(C[6a]C[6a]2) +XFD H15 H(C[3]C[3]2H) +XFD H16 H(C[3]C[3]2H) +XFD H17 H(C[3]C[3]2H) +XFD H18 H(C[3]C[3]2H) +XFD H19 H(C[6a]C[6a]2) +XFD H20 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -XFD C26 C27 SINGLE n 1.491 0.0140 1.491 0.0140 -XFD C24 C26 SINGLE n 1.497 0.0100 1.497 0.0100 -XFD C24 C27 SINGLE n 1.497 0.0100 1.497 0.0100 -XFD C23 C24 SINGLE n 1.490 0.0100 1.490 0.0100 -XFD C23 O2 SINGLE n 1.452 0.0166 1.452 0.0166 -XFD C22 O2 SINGLE n 1.369 0.0100 1.369 0.0100 -XFD C21 C22 DOUBLE y 1.393 0.0100 1.393 0.0100 -XFD C20 C21 SINGLE y 1.381 0.0107 1.381 0.0107 -XFD C22 C25 SINGLE y 1.387 0.0100 1.387 0.0100 -XFD C20 CL1 SINGLE n 1.741 0.0100 1.741 0.0100 -XFD C19 C20 DOUBLE y 1.379 0.0100 1.379 0.0100 +XFD C26 C27 SINGLE n 1.494 0.0133 1.494 0.0133 +XFD C24 C26 SINGLE n 1.490 0.0200 1.490 0.0200 +XFD C24 C27 SINGLE n 1.490 0.0200 1.490 0.0200 +XFD C23 C24 SINGLE n 1.488 0.0100 1.488 0.0100 +XFD C23 O2 SINGLE n 1.445 0.0162 1.445 0.0162 +XFD C22 O2 SINGLE n 1.373 0.0136 1.373 0.0136 +XFD C21 C22 DOUBLE y 1.391 0.0131 1.391 0.0131 +XFD C20 C21 SINGLE y 1.379 0.0100 1.379 0.0100 +XFD C22 C25 SINGLE y 1.389 0.0100 1.389 0.0100 +XFD C20 CL1 SINGLE n 1.740 0.0100 1.740 0.0100 +XFD C19 C20 DOUBLE y 1.382 0.0100 1.382 0.0100 XFD C25 C18 DOUBLE y 1.398 0.0100 1.398 0.0100 -XFD C19 C18 SINGLE y 1.395 0.0132 1.395 0.0132 -XFD C18 C17 SINGLE n 1.484 0.0100 1.484 0.0100 -XFD C1 O1 DOUBLE n 1.221 0.0100 1.221 0.0100 -XFD C17 C1 SINGLE y 1.391 0.0109 1.391 0.0109 -XFD C17 C16 DOUBLE y 1.394 0.0100 1.394 0.0100 -XFD N1 C1 SINGLE y 1.409 0.0193 1.409 0.0193 -XFD C16 C8 SINGLE y 1.390 0.0100 1.390 0.0100 -XFD N1 C2 SINGLE n 1.450 0.0100 1.450 0.0100 -XFD N1 C7 SINGLE y 1.408 0.0192 1.408 0.0192 -XFD C7 C8 DOUBLE y 1.369 0.0200 1.369 0.0200 -XFD C9 C8 SINGLE n 1.490 0.0100 1.490 0.0100 -XFD C3 C2 DOUBLE y 1.390 0.0107 1.390 0.0107 -XFD C3 N2 SINGLE y 1.333 0.0115 1.333 0.0115 -XFD C2 C6 SINGLE y 1.378 0.0100 1.378 0.0100 -XFD C4 N2 DOUBLE y 1.336 0.0101 1.336 0.0101 -XFD C9 C15 DOUBLE y 1.393 0.0100 1.393 0.0100 +XFD C19 C18 SINGLE y 1.395 0.0123 1.395 0.0123 +XFD C18 C17 SINGLE n 1.483 0.0100 1.483 0.0100 +XFD C1 O1 DOUBLE n 1.223 0.0100 1.223 0.0100 +XFD C17 C1 SINGLE y 1.395 0.0118 1.395 0.0118 +XFD C17 C16 DOUBLE y 1.392 0.0100 1.392 0.0100 +XFD N1 C1 SINGLE y 1.445 0.0200 1.445 0.0200 +XFD C16 C8 SINGLE y 1.395 0.0100 1.395 0.0100 +XFD N1 C2 SINGLE n 1.445 0.0100 1.445 0.0100 +XFD N1 C7 SINGLE y 1.387 0.0200 1.387 0.0200 +XFD C7 C8 DOUBLE y 1.392 0.0114 1.392 0.0114 +XFD C9 C8 SINGLE n 1.482 0.0100 1.482 0.0100 +XFD C3 C2 DOUBLE y 1.389 0.0115 1.389 0.0115 +XFD C3 N2 SINGLE y 1.333 0.0100 1.333 0.0100 +XFD C2 C6 SINGLE y 1.378 0.0100 1.378 0.0100 +XFD C4 N2 DOUBLE y 1.336 0.0102 1.336 0.0102 +XFD C9 C15 DOUBLE y 1.392 0.0100 1.392 0.0100 XFD C14 C15 SINGLE y 1.386 0.0100 1.386 0.0100 -XFD C5 C6 DOUBLE y 1.380 0.0132 1.380 0.0132 -XFD C9 C10 SINGLE y 1.409 0.0108 1.409 0.0108 -XFD C4 C5 SINGLE y 1.375 0.0134 1.375 0.0134 -XFD C13 C14 DOUBLE y 1.376 0.0124 1.376 0.0124 -XFD C10 C11 SINGLE n 1.442 0.0100 1.442 0.0100 -XFD C12 C10 DOUBLE y 1.398 0.0100 1.398 0.0100 -XFD C12 C13 SINGLE y 1.382 0.0100 1.382 0.0100 -XFD C11 N3 TRIPLE n 1.149 0.0200 1.149 0.0200 -XFD C3 H1 SINGLE n 1.082 0.0130 0.944 0.0200 -XFD C4 H2 SINGLE n 1.082 0.0130 0.942 0.0166 -XFD C19 H3 SINGLE n 1.082 0.0130 0.945 0.0103 -XFD C21 H4 SINGLE n 1.082 0.0130 0.947 0.0100 -XFD C23 H5 SINGLE n 1.089 0.0100 0.982 0.0103 -XFD C23 H6 SINGLE n 1.089 0.0100 0.982 0.0103 -XFD C24 H7 SINGLE n 1.089 0.0100 0.990 0.0106 -XFD C25 H8 SINGLE n 1.082 0.0130 0.946 0.0100 -XFD C7 H9 SINGLE n 1.082 0.0130 0.944 0.0200 -XFD C12 H10 SINGLE n 1.082 0.0130 0.941 0.0168 -XFD C13 H11 SINGLE n 1.082 0.0130 0.944 0.0150 -XFD C14 H12 SINGLE n 1.082 0.0130 0.943 0.0180 -XFD C15 H13 SINGLE n 1.082 0.0130 0.949 0.0126 -XFD C16 H14 SINGLE n 1.082 0.0130 0.947 0.0177 -XFD C26 H15 SINGLE n 1.089 0.0100 0.978 0.0171 -XFD C26 H16 SINGLE n 1.089 0.0100 0.978 0.0171 -XFD C27 H17 SINGLE n 1.089 0.0100 0.978 0.0171 -XFD C27 H18 SINGLE n 1.089 0.0100 0.978 0.0171 -XFD C5 H19 SINGLE n 1.082 0.0130 0.941 0.0154 -XFD C6 H20 SINGLE n 1.082 0.0130 0.939 0.0161 +XFD C5 C6 DOUBLE y 1.384 0.0100 1.384 0.0100 +XFD C9 C10 SINGLE y 1.406 0.0100 1.406 0.0100 +XFD C4 C5 SINGLE y 1.374 0.0147 1.374 0.0147 +XFD C13 C14 DOUBLE y 1.376 0.0151 1.376 0.0151 +XFD C10 C11 SINGLE n 1.438 0.0106 1.438 0.0106 +XFD C12 C10 DOUBLE y 1.397 0.0100 1.397 0.0100 +XFD C12 C13 SINGLE y 1.379 0.0105 1.379 0.0105 +XFD C11 N3 TRIPLE n 1.143 0.0104 1.143 0.0104 +XFD C3 H1 SINGLE n 1.085 0.0150 0.945 0.0200 +XFD C4 H2 SINGLE n 1.085 0.0150 0.942 0.0182 +XFD C19 H3 SINGLE n 1.085 0.0150 0.948 0.0100 +XFD C21 H4 SINGLE n 1.085 0.0150 0.940 0.0142 +XFD C23 H5 SINGLE n 1.092 0.0100 0.979 0.0103 +XFD C23 H6 SINGLE n 1.092 0.0100 0.979 0.0103 +XFD C24 H7 SINGLE n 1.092 0.0100 0.988 0.0102 +XFD C25 H8 SINGLE n 1.085 0.0150 0.946 0.0105 +XFD C7 H9 SINGLE n 1.085 0.0150 0.945 0.0200 +XFD C12 H10 SINGLE n 1.085 0.0150 0.943 0.0163 +XFD C13 H11 SINGLE n 1.085 0.0150 0.945 0.0183 +XFD C14 H12 SINGLE n 1.085 0.0150 0.943 0.0175 +XFD C15 H13 SINGLE n 1.085 0.0150 0.948 0.0146 +XFD C16 H14 SINGLE n 1.085 0.0150 0.948 0.0145 +XFD C26 H15 SINGLE n 1.092 0.0100 0.980 0.0132 +XFD C26 H16 SINGLE n 1.092 0.0100 0.980 0.0132 +XFD C27 H17 SINGLE n 1.092 0.0100 0.980 0.0132 +XFD C27 H18 SINGLE n 1.092 0.0100 0.980 0.0132 +XFD C5 H19 SINGLE n 1.085 0.0150 0.942 0.0151 +XFD C6 H20 SINGLE n 1.085 0.0150 0.938 0.0140 loop_ _chem_comp_angle.comp_id @@ -148,102 +207,102 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -XFD C8 C9 C15 120.904 1.52 -XFD C8 C9 C10 121.259 1.64 -XFD C15 C9 C10 117.837 1.50 -XFD C2 C3 N2 121.922 1.50 -XFD C2 C3 H1 118.799 1.50 -XFD N2 C3 H1 119.279 1.50 -XFD N2 C4 C5 123.259 1.50 -XFD N2 C4 H2 118.143 1.50 -XFD C5 C4 H2 118.598 1.50 -XFD C1 N1 C2 118.711 1.56 -XFD C1 N1 C7 121.641 1.50 -XFD C2 N1 C7 119.648 1.50 -XFD N1 C2 C3 120.546 1.53 -XFD N1 C2 C6 120.707 1.50 -XFD C3 C2 C6 118.747 1.50 -XFD C20 C19 C18 120.572 1.50 -XFD C20 C19 H3 119.816 1.50 -XFD C18 C19 H3 119.612 1.50 -XFD C21 C20 CL1 119.126 1.50 -XFD C21 C20 C19 121.346 1.50 -XFD CL1 C20 C19 119.528 1.50 -XFD C22 C21 C20 118.758 1.50 -XFD C22 C21 H4 120.749 1.50 -XFD C20 C21 H4 120.493 1.50 -XFD O2 C22 C21 119.759 3.00 -XFD O2 C22 C25 119.759 3.00 -XFD C21 C22 C25 120.483 1.50 -XFD C24 C23 O2 107.963 1.50 -XFD C24 C23 H5 110.101 1.50 -XFD C24 C23 H6 110.101 1.50 -XFD O2 C23 H5 110.115 1.50 -XFD O2 C23 H6 110.115 1.50 -XFD H5 C23 H6 108.441 1.50 -XFD C26 C24 C27 59.830 1.50 -XFD C26 C24 C23 118.124 1.50 -XFD C26 C24 H7 116.235 1.50 -XFD C27 C24 C23 118.124 1.50 -XFD C27 C24 H7 116.235 1.50 -XFD C23 C24 H7 116.304 1.50 -XFD C22 C25 C18 120.128 1.50 -XFD C22 C25 H8 119.876 1.50 -XFD C18 C25 H8 119.995 1.50 -XFD N1 C7 C8 119.551 3.00 -XFD N1 C7 H9 119.880 1.50 -XFD C8 C7 H9 120.568 1.50 -XFD C10 C12 C13 119.676 1.50 -XFD C10 C12 H10 120.409 1.50 -XFD C13 C12 H10 119.914 1.50 -XFD C14 C13 C12 120.016 1.50 -XFD C14 C13 H11 120.037 1.50 -XFD C12 C13 H11 119.946 1.50 -XFD C25 C18 C19 118.713 1.50 -XFD C25 C18 C17 120.643 1.52 -XFD C19 C18 C17 120.643 1.52 -XFD C18 C17 C1 120.498 1.63 -XFD C18 C17 C16 120.386 1.52 -XFD C1 C17 C16 119.116 1.64 -XFD C15 C14 C13 120.070 1.50 -XFD C15 C14 H12 119.913 1.50 -XFD C13 C14 H12 120.017 1.50 -XFD C9 C15 C14 121.306 1.50 -XFD C9 C15 H13 119.160 1.50 -XFD C14 C15 H13 119.534 1.50 -XFD C17 C16 C8 121.025 1.50 -XFD C17 C16 H14 119.488 1.50 -XFD C8 C16 H14 119.488 1.50 -XFD O1 C1 C17 123.898 1.50 -XFD O1 C1 N1 116.550 1.80 -XFD C17 C1 N1 119.551 3.00 -XFD C9 C10 C11 121.146 1.50 -XFD C9 C10 C12 121.094 1.50 -XFD C11 C10 C12 117.760 1.50 -XFD C10 C11 N3 177.968 1.50 -XFD C27 C26 C24 60.085 1.50 -XFD C27 C26 H15 117.759 1.50 -XFD C27 C26 H16 117.759 1.50 -XFD C24 C26 H15 117.750 1.50 -XFD C24 C26 H16 117.750 1.50 -XFD H15 C26 H16 114.868 1.50 -XFD C26 C27 C24 60.085 1.50 -XFD C26 C27 H17 117.759 1.50 -XFD C26 C27 H18 117.759 1.50 -XFD C24 C27 H17 117.750 1.50 -XFD C24 C27 H18 117.750 1.50 -XFD H17 C27 H18 114.868 1.50 -XFD C6 C5 C4 118.986 1.50 -XFD C6 C5 H19 120.087 1.50 -XFD C4 C5 H19 120.927 1.50 -XFD C2 C6 C5 119.620 1.50 -XFD C2 C6 H20 120.341 1.50 -XFD C5 C6 H20 120.038 1.50 -XFD C16 C8 C7 119.116 1.64 -XFD C16 C8 C9 120.516 1.52 -XFD C7 C8 C9 120.368 1.50 -XFD C3 N2 C4 117.466 1.50 -XFD C23 O2 C22 117.392 1.50 +XFD C8 C9 C15 120.698 2.79 +XFD C8 C9 C10 121.137 3.00 +XFD C15 C9 C10 118.165 1.50 +XFD C2 C3 N2 121.952 1.67 +XFD C2 C3 H1 118.912 1.50 +XFD N2 C3 H1 119.136 1.50 +XFD N2 C4 C5 122.993 2.84 +XFD N2 C4 H2 118.290 1.50 +XFD C5 C4 H2 118.717 1.50 +XFD C1 N1 C2 117.766 3.00 +XFD C1 N1 C7 122.439 1.50 +XFD C2 N1 C7 119.795 1.50 +XFD N1 C2 C3 120.700 2.82 +XFD N1 C2 C6 120.521 1.55 +XFD C3 C2 C6 118.779 1.63 +XFD C20 C19 C18 119.781 1.50 +XFD C20 C19 H3 120.187 1.50 +XFD C18 C19 H3 120.032 1.50 +XFD C21 C20 CL1 119.111 1.50 +XFD C21 C20 C19 121.526 1.50 +XFD CL1 C20 C19 119.363 1.50 +XFD C22 C21 C20 118.693 1.50 +XFD C22 C21 H4 120.622 1.50 +XFD C20 C21 H4 120.684 1.50 +XFD O2 C22 C21 119.685 3.00 +XFD O2 C22 C25 119.685 3.00 +XFD C21 C22 C25 120.629 1.50 +XFD C24 C23 O2 107.934 1.50 +XFD C24 C23 H5 110.114 1.50 +XFD C24 C23 H6 110.114 1.50 +XFD O2 C23 H5 110.113 1.50 +XFD O2 C23 H6 110.113 1.50 +XFD H5 C23 H6 108.444 1.50 +XFD C26 C24 C27 59.837 1.50 +XFD C26 C24 C23 118.688 2.17 +XFD C26 C24 H7 116.131 1.50 +XFD C27 C24 C23 118.688 2.17 +XFD C27 C24 H7 116.131 1.50 +XFD C23 C24 H7 115.988 1.50 +XFD C22 C25 C18 120.425 1.50 +XFD C22 C25 H8 119.769 1.50 +XFD C18 C25 H8 119.805 1.50 +XFD N1 C7 C8 119.271 3.00 +XFD N1 C7 H9 119.659 1.50 +XFD C8 C7 H9 121.070 3.00 +XFD C10 C12 C13 119.784 1.50 +XFD C10 C12 H10 120.196 1.50 +XFD C13 C12 H10 120.019 1.50 +XFD C14 C13 C12 119.988 1.50 +XFD C14 C13 H11 120.061 1.50 +XFD C12 C13 H11 119.951 1.50 +XFD C25 C18 C19 118.945 1.50 +XFD C25 C18 C17 120.527 2.79 +XFD C19 C18 C17 120.527 2.79 +XFD C18 C17 C1 119.536 1.81 +XFD C18 C17 C16 120.624 2.79 +XFD C1 C17 C16 119.839 2.74 +XFD C15 C14 C13 120.028 1.50 +XFD C15 C14 H12 119.925 1.50 +XFD C13 C14 H12 120.047 1.50 +XFD C9 C15 C14 121.175 1.50 +XFD C9 C15 H13 119.240 1.50 +XFD C14 C15 H13 119.585 1.50 +XFD C17 C16 C8 121.817 1.50 +XFD C17 C16 H14 119.181 1.50 +XFD C8 C16 H14 119.002 1.50 +XFD O1 C1 C17 125.692 3.00 +XFD O1 C1 N1 117.514 3.00 +XFD C17 C1 N1 116.794 1.50 +XFD C9 C10 C11 121.130 1.50 +XFD C9 C10 C12 120.859 1.50 +XFD C11 C10 C12 118.011 1.50 +XFD C10 C11 N3 180.000 3.00 +XFD C27 C26 C24 60.081 1.50 +XFD C27 C26 H15 117.797 2.46 +XFD C27 C26 H16 117.797 2.46 +XFD C24 C26 H15 117.756 1.50 +XFD C24 C26 H16 117.756 1.50 +XFD H15 C26 H16 114.685 3.00 +XFD C26 C27 C24 60.081 1.50 +XFD C26 C27 H17 117.797 2.46 +XFD C26 C27 H18 117.797 2.46 +XFD C24 C27 H17 117.756 1.50 +XFD C24 C27 H18 117.756 1.50 +XFD H17 C27 H18 114.685 3.00 +XFD C6 C5 C4 119.033 1.50 +XFD C6 C5 H19 120.080 1.50 +XFD C4 C5 H19 120.887 1.50 +XFD C2 C6 C5 119.659 1.50 +XFD C2 C6 H20 120.311 1.50 +XFD C5 C6 H20 120.030 1.50 +XFD C16 C8 C7 119.839 2.74 +XFD C16 C8 C9 120.005 2.79 +XFD C7 C8 C9 120.155 1.50 +XFD C3 N2 C4 117.583 2.04 +XFD C23 O2 C22 117.444 1.50 loop_ _chem_comp_tor.comp_id @@ -255,39 +314,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -XFD const_sp2_sp2_2 C14 C15 C9 C8 180.000 5.0 2 -XFD const_92 H13 C15 C9 C10 0.000 10.0 2 -XFD sp2_sp2_14 C7 C8 C9 C10 180.000 5.0 2 -XFD sp3_sp3_1 C23 C24 C26 C27 60.000 10.0 3 -XFD sp3_sp3_25 H7 C24 C27 C26 -60.000 10.0 3 -XFD const_57 C19 C18 C25 C22 0.000 10.0 2 -XFD const_37 N1 C7 C8 C16 0.000 10.0 2 -XFD const_13 C10 C12 C13 C14 0.000 10.0 2 -XFD const_19 C11 C10 C12 C13 180.000 10.0 2 -XFD const_sp2_sp2_9 C12 C13 C14 C15 0.000 5.0 2 -XFD sp2_sp2_6 C16 C17 C18 C19 180.000 5.0 2 -XFD const_30 C8 C16 C17 C18 180.000 10.0 2 -XFD const_28 O1 C1 C17 C18 0.000 10.0 2 -XFD const_sp2_sp2_5 C13 C14 C15 C9 0.000 5.0 2 -XFD const_33 C17 C16 C8 C7 0.000 10.0 2 -XFD const_90 C12 C10 C9 C8 180.000 10.0 2 -XFD const_65 C3 C2 C6 C5 0.000 10.0 2 -XFD other_tor_1 C14 C15 C9 C8 90.000 10.0 1 -XFD const_71 H19 C5 C6 C2 180.000 10.0 2 -XFD const_75 H2 C4 C5 C6 180.000 10.0 2 -XFD sp3_sp3_20 C26 C24 C27 H17 -60.000 10.0 3 -XFD const_86 H9 C7 N1 C2 0.000 10.0 2 -XFD const_24 O1 C1 N1 C2 0.000 10.0 2 -XFD sp2_sp2_10 C6 C2 N1 C7 180.000 5.0 2 -XFD const_69 C4 C5 C6 C2 0.000 10.0 2 -XFD const_82 C17 C18 C19 H3 0.000 10.0 2 -XFD const_42 C18 C19 C20 CL1 180.000 10.0 2 -XFD const_47 CL1 C20 C21 C22 180.000 10.0 2 -XFD const_50 C20 C21 C22 O2 180.000 10.0 2 -XFD const_55 O2 C22 C25 C18 180.000 10.0 2 -XFD const_80 C25 C18 C19 H3 180.000 10.0 2 -XFD sp3_sp3_32 H5 C23 C24 C26 180.000 10.0 3 -XFD sp2_sp2_1 C21 C22 O2 C23 180.000 5.0 2 +XFD const_0 C14 C15 C9 C8 180.000 0.0 1 +XFD sp2_sp2_1 C16 C8 C9 C10 0.000 5.0 2 +XFD sp3_sp3_1 C23 C24 C26 C27 60.000 10.0 3 +XFD sp3_sp3_2 C23 C24 C27 H17 180.000 10.0 3 +XFD const_1 C19 C18 C25 C22 0.000 0.0 1 +XFD const_2 N1 C7 C8 C16 0.000 0.0 1 +XFD const_3 C10 C12 C13 C14 0.000 0.0 1 +XFD const_4 C11 C10 C12 C13 180.000 0.0 1 +XFD const_5 C12 C13 C14 C15 0.000 0.0 1 +XFD sp2_sp2_2 C1 C17 C18 C19 0.000 5.0 2 +XFD const_6 C8 C16 C17 C18 180.000 0.0 1 +XFD const_7 O1 C1 C17 C18 0.000 0.0 1 +XFD const_8 C13 C14 C15 C9 0.000 0.0 1 +XFD const_9 C17 C16 C8 C7 0.000 0.0 1 +XFD const_10 H1 C3 N2 C4 180.000 0.0 1 +XFD const_11 N1 C2 C3 N2 180.000 0.0 1 +XFD const_12 C4 C5 C6 C2 0.000 0.0 1 +XFD const_13 N2 C4 C5 C6 0.000 0.0 1 +XFD const_14 C5 C4 N2 C3 0.000 0.0 1 +XFD const_15 C8 C7 N1 C2 180.000 0.0 1 +XFD const_16 O1 C1 N1 C2 0.000 0.0 1 +XFD sp2_sp2_3 C3 C2 N1 C7 0.000 5.0 2 +XFD const_17 N1 C2 C6 C5 180.000 0.0 1 +XFD const_18 C25 C18 C19 H3 180.000 0.0 1 +XFD const_19 C18 C19 C20 CL1 180.000 0.0 1 +XFD const_20 CL1 C20 C21 C22 180.000 0.0 1 +XFD const_21 C20 C21 C22 O2 180.000 0.0 1 +XFD const_22 O2 C22 C25 C18 180.000 0.0 1 +XFD sp2_sp2_4 C25 C22 O2 C23 0.000 5.0 2 +XFD sp3_sp3_3 O2 C23 C24 H7 60.000 10.0 3 +XFD sp2_sp3_1 H5 C23 O2 C22 -60.000 20.0 3 loop_ _chem_comp_chir.comp_id @@ -310,8 +367,8 @@ XFD plan-1 C12 0.020 XFD plan-1 C13 0.020 XFD plan-1 C14 0.020 XFD plan-1 C15 0.020 -XFD plan-1 C8 0.020 -XFD plan-1 C9 0.020 +XFD plan-1 C8 0.020 +XFD plan-1 C9 0.020 XFD plan-1 H10 0.020 XFD plan-1 H11 0.020 XFD plan-1 H12 0.020 @@ -324,33 +381,66 @@ XFD plan-2 C21 0.020 XFD plan-2 C22 0.020 XFD plan-2 C25 0.020 XFD plan-2 CL1 0.020 -XFD plan-2 H3 0.020 -XFD plan-2 H4 0.020 -XFD plan-2 H8 0.020 -XFD plan-2 O2 0.020 -XFD plan-3 C1 0.020 +XFD plan-2 H3 0.020 +XFD plan-2 H4 0.020 +XFD plan-2 H8 0.020 +XFD plan-2 O2 0.020 +XFD plan-3 C1 0.020 XFD plan-3 C16 0.020 XFD plan-3 C17 0.020 XFD plan-3 C18 0.020 -XFD plan-3 C2 0.020 -XFD plan-3 C7 0.020 -XFD plan-3 C8 0.020 -XFD plan-3 C9 0.020 +XFD plan-3 C2 0.020 +XFD plan-3 C7 0.020 +XFD plan-3 C8 0.020 +XFD plan-3 C9 0.020 XFD plan-3 H14 0.020 -XFD plan-3 H9 0.020 -XFD plan-3 N1 0.020 -XFD plan-3 O1 0.020 -XFD plan-4 C2 0.020 -XFD plan-4 C3 0.020 -XFD plan-4 C4 0.020 -XFD plan-4 C5 0.020 -XFD plan-4 C6 0.020 -XFD plan-4 H1 0.020 +XFD plan-3 H9 0.020 +XFD plan-3 N1 0.020 +XFD plan-3 O1 0.020 +XFD plan-4 C2 0.020 +XFD plan-4 C3 0.020 +XFD plan-4 C4 0.020 +XFD plan-4 C5 0.020 +XFD plan-4 C6 0.020 +XFD plan-4 H1 0.020 XFD plan-4 H19 0.020 -XFD plan-4 H2 0.020 +XFD plan-4 H2 0.020 XFD plan-4 H20 0.020 -XFD plan-4 N1 0.020 -XFD plan-4 N2 0.020 +XFD plan-4 N1 0.020 +XFD plan-4 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +XFD ring-1 C9 YES +XFD ring-1 C12 YES +XFD ring-1 C13 YES +XFD ring-1 C14 YES +XFD ring-1 C15 YES +XFD ring-1 C10 YES +XFD ring-2 C24 NO +XFD ring-2 C26 NO +XFD ring-2 C27 NO +XFD ring-3 C19 YES +XFD ring-3 C20 YES +XFD ring-3 C21 YES +XFD ring-3 C22 YES +XFD ring-3 C25 YES +XFD ring-3 C18 YES +XFD ring-4 N1 YES +XFD ring-4 C7 YES +XFD ring-4 C17 YES +XFD ring-4 C16 YES +XFD ring-4 C1 YES +XFD ring-4 C8 YES +XFD ring-5 C3 YES +XFD ring-5 C4 YES +XFD ring-5 C2 YES +XFD ring-5 C5 YES +XFD ring-5 C6 YES +XFD ring-5 N2 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -358,20 +448,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -XFD SMILES ACDLabs 12.01 c1(c(cccc1)C#N)C5=CN(c2cnccc2)C(C(c3cc(cc(c3)OCC4CC4)Cl)=C5)=O -XFD InChI InChI 1.03 InChI=1S/C27H20ClN3O2/c28-22-10-20(11-24(13-22)33-17-18-7-8-18)26-12-21(25-6-2-1-4-19(25)14-29)16-31(27(26)32)23-5-3-9-30-15-23/h1-6,9-13,15-16,18H,7-8,17H2 -XFD InChIKey InChI 1.03 UIXRRGFIAVPQEF-UHFFFAOYSA-N -XFD SMILES_CANONICAL CACTVS 3.385 Clc1cc(OCC2CC2)cc(c1)C3=CC(=CN(C3=O)c4cccnc4)c5ccccc5C#N -XFD SMILES CACTVS 3.385 Clc1cc(OCC2CC2)cc(c1)C3=CC(=CN(C3=O)c4cccnc4)c5ccccc5C#N -XFD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1ccc(c(c1)C#N)C2=CN(C(=O)C(=C2)c3cc(cc(c3)Cl)OCC4CC4)c5cccnc5 -XFD SMILES "OpenEye OEToolkits" 2.0.7 c1ccc(c(c1)C#N)C2=CN(C(=O)C(=C2)c3cc(cc(c3)Cl)OCC4CC4)c5cccnc5 +XFD SMILES ACDLabs 12.01 "c1(c(cccc1)C#N)C5=CN(c2cnccc2)C(C(c3cc(cc(c3)OCC4CC4)Cl)=C5)=O" +XFD InChI InChI 1.03 "InChI=1S/C27H20ClN3O2/c28-22-10-20(11-24(13-22)33-17-18-7-8-18)26-12-21(25-6-2-1-4-19(25)14-29)16-31(27(26)32)23-5-3-9-30-15-23/h1-6,9-13,15-16,18H,7-8,17H2" +XFD InChIKey InChI 1.03 UIXRRGFIAVPQEF-UHFFFAOYSA-N +XFD SMILES_CANONICAL CACTVS 3.385 "Clc1cc(OCC2CC2)cc(c1)C3=CC(=CN(C3=O)c4cccnc4)c5ccccc5C#N" +XFD SMILES CACTVS 3.385 "Clc1cc(OCC2CC2)cc(c1)C3=CC(=CN(C3=O)c4cccnc4)c5ccccc5C#N" +XFD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C#N)C2=CN(C(=O)C(=C2)c3cc(cc(c3)Cl)OCC4CC4)c5cccnc5" +XFD SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C#N)C2=CN(C(=O)C(=C2)c3cc(cc(c3)Cl)OCC4CC4)c5cccnc5" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -XFD acedrg 243 "dictionary generator" -XFD acedrg_database 11 "data source" -XFD rdkit 2017.03.2 "Chemoinformatics tool" -XFD refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +XFD acedrg 326 "dictionary generator" +XFD acedrg_database 12 "data source" +XFD rdkit 2023.03.3 "Chemoinformatics tool" +XFD servalcat 0.4.120 'optimization tool' diff --git a/x/XFS.cif b/x/XFS.cif index e754593bf..4ac11cefa 100644 --- a/x/XFS.cif +++ b/x/XFS.cif @@ -7,107 +7,148 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -XFS XFS "3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzoic acid" NON-POLYMER 38 25 . +XFS XFS "3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzoic acid" NON-POLYMER 37 25 . data_comp_XFS loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -XFS C10 C CR6 0 1.384 4.123 -8.004 -XFS C13 C CR16 0 0.669 2.129 -6.193 -XFS C15 C C 0 -1.536 1.810 -7.333 -XFS C20 C CH2 0 0.309 6.646 -12.434 -XFS C21 C C 0 -0.887 7.578 -12.268 -XFS C24 C CR56 0 2.307 8.314 -12.600 -XFS C01 C CH3 0 2.905 10.845 -15.371 -XFS C02 C CR6 0 3.064 10.029 -14.113 -XFS C03 C CR16 0 4.167 10.250 -13.269 -XFS C04 C CR16 0 4.369 9.526 -12.090 -XFS C05 C CR56 0 3.415 8.570 -11.797 -XFS O06 O O2 0 3.419 7.746 -10.690 -XFS C07 C CR5 0 2.296 6.943 -10.775 -XFS C08 C CSP 0 2.031 5.980 -9.759 -XFS C09 C CSP 0 1.758 5.154 -8.938 -XFS C11 C CR16 0 2.257 3.748 -6.975 -XFS C12 C CR16 0 1.897 2.759 -6.081 -XFS C14 C CR6 0 -0.216 2.487 -7.209 -XFS O16 O O 0 -1.915 1.288 -8.370 -XFS O17 O OH1 0 -2.246 1.842 -6.198 -XFS C18 C CR16 0 0.146 3.483 -8.112 -XFS C19 C CR5 0 1.583 7.264 -11.943 -XFS O22 O O 0 -1.410 8.030 -13.303 -XFS O23 O OC -1 -1.260 7.825 -11.107 -XFS C25 C CR16 0 2.130 9.056 -13.777 -XFS H1 H H 0 0.431 1.456 -5.579 -XFS H2 H H 0 0.404 6.415 -13.384 -XFS H3 H H 0 0.136 5.817 -11.938 -XFS H4 H H 0 3.297 11.723 -15.240 -XFS H5 H H 0 1.961 10.940 -15.579 -XFS H6 H H 0 3.353 10.398 -16.107 -XFS H7 H H 0 4.789 10.907 -13.505 -XFS H8 H H 0 5.113 9.681 -11.527 -XFS H9 H H 0 3.093 4.171 -6.892 -XFS H10 H H 0 2.491 2.512 -5.389 -XFS H11 H H 0 -2.478 2.597 -5.855 -XFS H12 H H 0 -0.452 3.730 -8.805 -XFS H14 H H 0 1.386 8.897 -14.335 +XFS C10 C1 C CR6 0 1.287 4.253 -8.043 +XFS C13 C2 C CR16 0 0.618 2.412 -6.071 +XFS C15 C3 C C 0 -1.776 2.286 -6.894 +XFS C20 C4 C CH2 0 0.389 6.625 -12.679 +XFS C21 C5 C C 0 -0.924 7.123 -12.070 +XFS C24 C6 C CR56 0 2.420 8.275 -12.737 +XFS C01 C7 C CH3 0 3.250 10.761 -15.483 +XFS C02 C8 C CR6 0 3.308 9.959 -14.203 +XFS C03 C9 C CR16 0 4.345 10.171 -13.291 +XFS C04 C10 C CR16 0 4.454 9.467 -12.102 +XFS C05 C11 C CR56 0 3.472 8.529 -11.864 +XFS O06 O1 O O 0 3.391 7.725 -10.752 +XFS C07 C12 C CR5 0 2.255 6.935 -10.920 +XFS C08 C13 C CSP 0 1.917 5.996 -9.913 +XFS C09 C14 C CSP 0 1.630 5.203 -9.062 +XFS C11 C15 C CR16 0 2.246 3.822 -7.126 +XFS C12 C16 C CR16 0 1.906 2.907 -6.149 +XFS C14 C17 C CR6 0 -0.360 2.829 -6.978 +XFS O16 O2 O O 0 -2.636 2.679 -7.725 +XFS O17 O3 O OC -1 -2.061 1.452 -5.994 +XFS C18 C18 C CR16 0 -0.013 3.751 -7.962 +XFS C19 C19 C CR5 0 1.634 7.242 -12.122 +XFS O22 O4 O O 0 -1.536 8.037 -12.670 +XFS O23 O5 O OC -1 -1.311 6.589 -11.004 +XFS C25 C20 C CR16 0 2.344 9.004 -13.923 +XFS H1 H1 H H 0 0.403 1.790 -5.399 +XFS H2 H2 H H 0 0.358 6.787 -13.647 +XFS H3 H3 H H 0 0.434 5.652 -12.553 +XFS H4 H4 H H 0 3.636 11.642 -15.338 +XFS H5 H5 H H 0 2.325 10.862 -15.767 +XFS H6 H6 H H 0 3.751 10.301 -16.177 +XFS H7 H7 H H 0 4.993 10.819 -13.491 +XFS H8 H8 H H 0 5.159 9.621 -11.492 +XFS H9 H9 H H 0 3.127 4.155 -7.173 +XFS H10 H10 H H 0 2.560 2.617 -5.527 +XFS H12 H12 H H 0 -0.662 4.045 -8.585 +XFS H14 H14 H H 0 1.639 8.849 -14.530 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +XFS C10 C[6a](C[6a]C[6a]H)2(CC){1|H<1>,2|C<3>} +XFS C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +XFS C15 C(C[6a]C[6a]2)(O)2 +XFS C20 C(C[5a]C[5a,6a]C[5a])(COO)(H)2 +XFS C21 C(CC[5a]HH)(O)2 +XFS C24 C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|C<4>,1|H<1>} +XFS C01 C(C[6a]C[6a]2)(H)3 +XFS C02 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CH3){1|H<1>,2|C<3>} +XFS C03 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|O<2>} +XFS C04 C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|C<4>,3|C<3>} +XFS C05 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>,2|H<1>} +XFS O06 O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>} +XFS C07 C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CC){2|C<3>} +XFS C08 C(C[5a]C[5a]O[5a])(CC[6a]) +XFS C09 C(C[6a]C[6a]2)(CC[5a]) +XFS C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +XFS C12 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|C<3>} +XFS C14 C[6a](C[6a]C[6a]H)2(COO){1|C<2>,1|C<3>,1|H<1>} +XFS O16 O(CC[6a]O) +XFS O17 O(CC[6a]O) +XFS C18 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +XFS C19 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCHH){1|H<1>,2|C<3>} +XFS O22 O(CCO) +XFS O23 O(CCO) +XFS C25 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +XFS H1 H(C[6a]C[6a]2) +XFS H2 H(CC[5a]CH) +XFS H3 H(CC[5a]CH) +XFS H4 H(CC[6a]HH) +XFS H5 H(CC[6a]HH) +XFS H6 H(CC[6a]HH) +XFS H7 H(C[6a]C[6a]2) +XFS H8 H(C[6a]C[5a,6a]C[6a]) +XFS H9 H(C[6a]C[6a]2) +XFS H10 H(C[6a]C[6a]2) +XFS H12 H(C[6a]C[6a]2) +XFS H14 H(C[6a]C[5a,6a]C[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -XFS C01 C02 SINGLE n 1.508 0.0100 1.508 0.0100 -XFS C02 C25 DOUBLE y 1.386 0.0100 1.386 0.0100 -XFS C02 C03 SINGLE y 1.388 0.0200 1.388 0.0200 -XFS C24 C25 SINGLE y 1.398 0.0105 1.398 0.0105 -XFS C21 O22 DOUBLE n 1.244 0.0200 1.244 0.0200 -XFS C03 C04 DOUBLE y 1.386 0.0171 1.386 0.0171 -XFS C20 C21 SINGLE n 1.525 0.0126 1.525 0.0126 -XFS C20 C19 SINGLE n 1.498 0.0100 1.498 0.0100 -XFS C24 C19 SINGLE y 1.439 0.0100 1.439 0.0100 -XFS C24 C05 DOUBLE y 1.392 0.0100 1.392 0.0100 -XFS C21 O23 SINGLE n 1.244 0.0200 1.244 0.0200 -XFS C07 C19 DOUBLE y 1.404 0.0200 1.404 0.0200 +XFS C01 C02 SINGLE n 1.509 0.0100 1.509 0.0100 +XFS C02 C25 DOUBLE y 1.384 0.0100 1.384 0.0100 +XFS C02 C03 SINGLE y 1.393 0.0157 1.393 0.0157 +XFS C24 C25 SINGLE y 1.395 0.0100 1.395 0.0100 +XFS C21 O22 DOUBLE n 1.253 0.0138 1.253 0.0138 +XFS C03 C04 DOUBLE y 1.385 0.0151 1.385 0.0151 +XFS C20 C21 SINGLE n 1.531 0.0149 1.531 0.0149 +XFS C20 C19 SINGLE n 1.497 0.0100 1.497 0.0100 +XFS C24 C19 SINGLE y 1.438 0.0108 1.438 0.0108 +XFS C24 C05 DOUBLE y 1.393 0.0100 1.393 0.0100 +XFS C21 O23 SINGLE n 1.253 0.0138 1.253 0.0138 +XFS C07 C19 DOUBLE y 1.385 0.0200 1.385 0.0200 XFS C04 C05 SINGLE y 1.380 0.0100 1.380 0.0100 -XFS C05 O06 SINGLE y 1.378 0.0100 1.378 0.0100 -XFS O06 C07 SINGLE y 1.373 0.0171 1.373 0.0171 -XFS C07 C08 SINGLE n 1.425 0.0114 1.425 0.0114 -XFS C08 C09 TRIPLE n 1.196 0.0144 1.196 0.0144 -XFS C10 C09 SINGLE n 1.440 0.0103 1.440 0.0103 -XFS C10 C18 DOUBLE y 1.385 0.0196 1.385 0.0196 -XFS C10 C11 SINGLE y 1.398 0.0100 1.398 0.0100 -XFS C14 C18 SINGLE y 1.388 0.0100 1.388 0.0100 -XFS C15 O16 DOUBLE n 1.221 0.0175 1.221 0.0175 -XFS C11 C12 DOUBLE y 1.377 0.0100 1.377 0.0100 -XFS C15 C14 SINGLE n 1.488 0.0119 1.488 0.0119 -XFS C13 C14 DOUBLE y 1.391 0.0100 1.391 0.0100 -XFS C15 O17 SINGLE n 1.338 0.0153 1.338 0.0153 -XFS C13 C12 SINGLE y 1.381 0.0104 1.381 0.0104 -XFS C13 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -XFS C20 H2 SINGLE n 1.089 0.0100 0.982 0.0200 -XFS C20 H3 SINGLE n 1.089 0.0100 0.982 0.0200 -XFS C01 H4 SINGLE n 1.089 0.0100 0.971 0.0135 -XFS C01 H5 SINGLE n 1.089 0.0100 0.971 0.0135 -XFS C01 H6 SINGLE n 1.089 0.0100 0.971 0.0135 -XFS C03 H7 SINGLE n 1.082 0.0130 0.935 0.0103 -XFS C04 H8 SINGLE n 1.082 0.0130 0.946 0.0100 -XFS C11 H9 SINGLE n 1.082 0.0130 0.941 0.0168 -XFS C12 H10 SINGLE n 1.082 0.0130 0.945 0.0124 -XFS O17 H11 SINGLE n 0.966 0.0059 0.861 0.0200 -XFS C18 H12 SINGLE n 1.082 0.0130 0.948 0.0147 -XFS C25 H14 SINGLE n 1.082 0.0130 0.944 0.0100 +XFS C05 O06 SINGLE y 1.374 0.0100 1.374 0.0100 +XFS O06 C07 SINGLE y 1.391 0.0106 1.391 0.0106 +XFS C07 C08 SINGLE n 1.418 0.0100 1.418 0.0100 +XFS C08 C09 TRIPLE n 1.198 0.0106 1.198 0.0106 +XFS C10 C09 SINGLE n 1.435 0.0100 1.435 0.0100 +XFS C10 C18 DOUBLE y 1.396 0.0100 1.396 0.0100 +XFS C10 C11 SINGLE y 1.396 0.0100 1.396 0.0100 +XFS C14 C18 SINGLE y 1.389 0.0100 1.389 0.0100 +XFS C15 O16 DOUBLE n 1.255 0.0175 1.255 0.0175 +XFS C11 C12 DOUBLE y 1.382 0.0121 1.382 0.0121 +XFS C15 C14 SINGLE n 1.511 0.0100 1.511 0.0100 +XFS C13 C14 DOUBLE y 1.393 0.0100 1.393 0.0100 +XFS C15 O17 SINGLE n 1.255 0.0175 1.255 0.0175 +XFS C13 C12 SINGLE y 1.382 0.0111 1.382 0.0111 +XFS C13 H1 SINGLE n 1.085 0.0150 0.942 0.0169 +XFS C20 H2 SINGLE n 1.092 0.0100 0.982 0.0200 +XFS C20 H3 SINGLE n 1.092 0.0100 0.982 0.0200 +XFS C01 H4 SINGLE n 1.092 0.0100 0.972 0.0144 +XFS C01 H5 SINGLE n 1.092 0.0100 0.972 0.0144 +XFS C01 H6 SINGLE n 1.092 0.0100 0.972 0.0144 +XFS C03 H7 SINGLE n 1.085 0.0150 0.938 0.0104 +XFS C04 H8 SINGLE n 1.085 0.0150 0.945 0.0109 +XFS C11 H9 SINGLE n 1.085 0.0150 0.943 0.0163 +XFS C12 H10 SINGLE n 1.085 0.0150 0.948 0.0134 +XFS C18 H12 SINGLE n 1.085 0.0150 0.947 0.0149 +XFS C25 H14 SINGLE n 1.085 0.0150 0.943 0.0100 loop_ _chem_comp_angle.comp_id @@ -116,70 +157,69 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -XFS C09 C10 C18 120.561 1.50 -XFS C09 C10 C11 120.361 1.50 -XFS C18 C10 C11 119.077 1.50 -XFS C14 C13 C12 120.313 1.50 -XFS C14 C13 H1 119.894 1.50 -XFS C12 C13 H1 119.793 1.50 -XFS O16 C15 C14 122.733 1.58 -XFS O16 C15 O17 124.529 1.64 -XFS C14 C15 O17 112.737 1.50 -XFS C21 C20 C19 112.079 2.81 -XFS C21 C20 H2 108.731 1.50 -XFS C21 C20 H3 108.731 1.50 -XFS C19 C20 H2 109.346 1.50 -XFS C19 C20 H3 109.346 1.50 -XFS H2 C20 H3 107.797 1.50 -XFS O22 C21 C20 117.315 1.72 -XFS O22 C21 O23 125.371 1.75 -XFS C20 C21 O23 117.315 1.72 -XFS C25 C24 C19 134.202 1.50 -XFS C25 C24 C05 119.122 1.50 -XFS C19 C24 C05 106.676 1.50 -XFS C02 C01 H4 109.472 1.50 -XFS C02 C01 H5 109.472 1.50 -XFS C02 C01 H6 109.472 1.50 -XFS H4 C01 H5 109.348 1.50 -XFS H4 C01 H6 109.348 1.50 -XFS H5 C01 H6 109.348 1.50 -XFS C01 C02 C25 120.744 1.50 -XFS C01 C02 C03 119.995 1.50 -XFS C25 C02 C03 119.262 1.50 -XFS C02 C03 C04 122.369 1.50 -XFS C02 C03 H7 118.809 1.50 -XFS C04 C03 H7 118.822 1.50 -XFS C03 C04 C05 115.953 1.50 -XFS C03 C04 H8 122.057 1.50 -XFS C05 C04 H8 121.991 1.50 -XFS C24 C05 C04 124.167 1.50 -XFS C24 C05 O06 110.785 1.50 -XFS C04 C05 O06 125.048 1.50 -XFS C05 O06 C07 105.977 1.50 -XFS C19 C07 O06 108.687 1.50 -XFS C19 C07 C08 131.171 2.48 -XFS O06 C07 C08 120.142 1.50 -XFS C07 C08 C09 177.268 1.79 -XFS C08 C09 C10 176.888 1.50 -XFS C10 C11 C12 120.335 1.50 -XFS C10 C11 H9 119.861 1.50 -XFS C12 C11 H9 119.804 1.50 -XFS C11 C12 C13 120.262 1.50 -XFS C11 C12 H10 119.869 1.50 -XFS C13 C12 H10 119.869 1.50 -XFS C18 C14 C15 120.171 1.50 -XFS C18 C14 C13 119.479 1.50 -XFS C15 C14 C13 120.347 1.50 -XFS C15 O17 H11 120.000 3.00 -XFS C10 C18 C14 120.533 1.50 -XFS C10 C18 H12 119.638 1.50 +XFS C09 C10 C18 120.149 1.50 +XFS C09 C10 C11 120.496 1.50 +XFS C18 C10 C11 119.355 1.50 +XFS C14 C13 C12 120.197 1.50 +XFS C14 C13 H1 119.971 1.50 +XFS C12 C13 H1 119.832 1.50 +XFS O16 C15 C14 117.818 1.93 +XFS O16 C15 O17 124.364 2.43 +XFS C14 C15 O17 117.818 1.93 +XFS C21 C20 C19 115.773 1.50 +XFS C21 C20 H2 108.334 1.50 +XFS C21 C20 H3 108.334 1.50 +XFS C19 C20 H2 109.136 1.50 +XFS C19 C20 H3 109.136 1.50 +XFS H2 C20 H3 107.898 3.00 +XFS O22 C21 C20 117.724 3.00 +XFS O22 C21 O23 124.544 2.16 +XFS C20 C21 O23 117.716 3.00 +XFS C25 C24 C19 134.612 1.52 +XFS C25 C24 C05 118.715 1.50 +XFS C19 C24 C05 106.673 1.50 +XFS C02 C01 H4 109.548 1.50 +XFS C02 C01 H5 109.548 1.50 +XFS C02 C01 H6 109.548 1.50 +XFS H4 C01 H5 109.334 1.91 +XFS H4 C01 H6 109.334 1.91 +XFS H5 C01 H6 109.334 1.91 +XFS C01 C02 C25 120.711 1.50 +XFS C01 C02 C03 120.114 1.50 +XFS C25 C02 C03 119.175 1.50 +XFS C02 C03 C04 122.513 1.50 +XFS C02 C03 H7 118.709 1.50 +XFS C04 C03 H7 118.778 1.50 +XFS C03 C04 C05 116.060 1.50 +XFS C03 C04 H8 121.971 1.50 +XFS C05 C04 H8 121.969 1.50 +XFS C24 C05 C04 123.997 1.50 +XFS C24 C05 O06 110.915 1.84 +XFS C04 C05 O06 125.088 1.50 +XFS C05 O06 C07 105.641 1.50 +XFS C19 C07 O06 108.716 2.52 +XFS C19 C07 C08 131.640 3.00 +XFS O06 C07 C08 119.644 3.00 +XFS C07 C08 C09 180.000 3.00 +XFS C08 C09 C10 180.000 3.00 +XFS C10 C11 C12 120.143 1.50 +XFS C10 C11 H9 119.949 1.50 +XFS C12 C11 H9 119.908 1.50 +XFS C11 C12 C13 120.229 1.50 +XFS C11 C12 H10 119.890 1.50 +XFS C13 C12 H10 119.890 1.50 +XFS C18 C14 C15 120.115 1.50 +XFS C18 C14 C13 119.581 1.50 +XFS C15 C14 C13 120.304 1.50 +XFS C10 C18 C14 120.488 1.50 +XFS C10 C18 H12 119.684 1.50 XFS C14 C18 H12 119.829 1.50 -XFS C20 C19 C24 125.124 2.63 -XFS C20 C19 C07 127.001 3.00 -XFS C24 C19 C07 107.875 1.50 -XFS C02 C25 C24 119.128 1.50 -XFS C02 C25 H14 120.327 1.50 -XFS C24 C25 H14 120.545 1.50 +XFS C20 C19 C24 125.072 3.00 +XFS C20 C19 C07 126.873 3.00 +XFS C24 C19 C07 108.055 3.00 +XFS C02 C25 C24 119.540 1.50 +XFS C02 C25 H14 120.333 1.50 +XFS C24 C25 H14 120.126 1.50 loop_ _chem_comp_tor.comp_id @@ -191,71 +231,96 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -XFS other_tor_4 C08 C09 C10 C18 90.000 10.0 1 -XFS const_59 C09 C10 C11 C12 180.000 10.0 2 -XFS const_35 C09 C10 C18 C14 180.000 10.0 2 -XFS const_31 C24 C05 O06 C07 0.000 10.0 2 -XFS const_30 C08 C07 O06 C05 180.000 10.0 2 -XFS other_tor_1 C09 C08 C07 C19 90.000 10.0 1 -XFS const_28 C08 C07 C19 C20 0.000 10.0 2 -XFS other_tor_3 C07 C08 C09 C10 180.000 10.0 1 -XFS const_49 C10 C11 C12 C13 0.000 10.0 2 -XFS const_39 C15 C14 C18 C10 180.000 10.0 2 -XFS const_45 C11 C12 C13 C14 0.000 10.0 2 -XFS const_42 C12 C13 C14 C15 180.000 10.0 2 -XFS sp2_sp2_2 C18 C14 C15 O16 0.000 5.0 2 -XFS sp2_sp2_5 O16 C15 O17 H11 180.000 5.0 2 -XFS sp2_sp3_14 C24 C19 C20 C21 -90.000 10.0 6 -XFS sp2_sp3_8 O22 C21 C20 C19 120.000 10.0 6 -XFS const_53 C04 C05 C24 C25 0.000 10.0 2 -XFS const_24 C20 C19 C24 C25 0.000 10.0 2 -XFS const_sp2_sp2_3 C19 C24 C25 C02 180.000 5.0 2 -XFS sp2_sp3_1 C25 C02 C01 H4 150.000 10.0 6 -XFS const_sp2_sp2_7 C01 C02 C25 C24 180.000 5.0 2 -XFS const_11 C01 C02 C03 C04 180.000 10.0 2 -XFS const_13 C02 C03 C04 C05 0.000 10.0 2 -XFS const_17 C03 C04 C05 C24 0.000 10.0 2 +XFS const_0 C09 C10 C11 C12 180.000 0.0 1 +XFS const_1 C09 C10 C18 C14 180.000 0.0 1 +XFS const_2 C24 C05 O06 C07 0.000 0.0 1 +XFS const_3 C08 C07 O06 C05 180.000 0.0 1 +XFS const_4 C08 C07 C19 C20 0.000 0.0 1 +XFS const_5 C10 C11 C12 C13 0.000 0.0 1 +XFS const_6 C15 C14 C18 C10 180.000 0.0 1 +XFS const_7 C11 C12 C13 C14 0.000 0.0 1 +XFS const_8 C12 C13 C14 C15 180.000 0.0 1 +XFS sp2_sp2_1 C18 C14 C15 O16 180.000 5.0 2 +XFS sp2_sp3_1 C24 C19 C20 C21 -90.000 20.0 6 +XFS sp2_sp3_2 O22 C21 C20 C19 120.000 20.0 6 +XFS const_9 C04 C05 C24 C25 0.000 0.0 1 +XFS const_10 C20 C19 C24 C25 0.000 0.0 1 +XFS const_11 C19 C24 C25 C02 180.000 0.0 1 +XFS sp2_sp3_3 C25 C02 C01 H4 150.000 20.0 6 +XFS const_12 C01 C02 C25 C24 180.000 0.0 1 +XFS const_13 C01 C02 C03 C04 180.000 0.0 1 +XFS const_14 C02 C03 C04 C05 0.000 0.0 1 +XFS const_15 C03 C04 C05 C24 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -XFS plan-1 C01 0.020 -XFS plan-1 C02 0.020 -XFS plan-1 C03 0.020 -XFS plan-1 C04 0.020 -XFS plan-1 C05 0.020 -XFS plan-1 C07 0.020 -XFS plan-1 C08 0.020 -XFS plan-1 C19 0.020 -XFS plan-1 C20 0.020 -XFS plan-1 C24 0.020 -XFS plan-1 C25 0.020 -XFS plan-1 H14 0.020 -XFS plan-1 H7 0.020 -XFS plan-1 H8 0.020 -XFS plan-1 O06 0.020 -XFS plan-2 C09 0.020 -XFS plan-2 C10 0.020 -XFS plan-2 C11 0.020 -XFS plan-2 C12 0.020 -XFS plan-2 C13 0.020 -XFS plan-2 C14 0.020 -XFS plan-2 C15 0.020 -XFS plan-2 C18 0.020 -XFS plan-2 H1 0.020 -XFS plan-2 H10 0.020 -XFS plan-2 H12 0.020 -XFS plan-2 H9 0.020 -XFS plan-3 C14 0.020 -XFS plan-3 C15 0.020 -XFS plan-3 O16 0.020 -XFS plan-3 O17 0.020 -XFS plan-4 C20 0.020 -XFS plan-4 C21 0.020 -XFS plan-4 O22 0.020 -XFS plan-4 O23 0.020 +XFS plan-1 C09 0.020 +XFS plan-1 C10 0.020 +XFS plan-1 C11 0.020 +XFS plan-1 C12 0.020 +XFS plan-1 C13 0.020 +XFS plan-1 C14 0.020 +XFS plan-1 C15 0.020 +XFS plan-1 C18 0.020 +XFS plan-1 H1 0.020 +XFS plan-1 H10 0.020 +XFS plan-1 H12 0.020 +XFS plan-1 H9 0.020 +XFS plan-2 C04 0.020 +XFS plan-2 C05 0.020 +XFS plan-2 C07 0.020 +XFS plan-2 C08 0.020 +XFS plan-2 C19 0.020 +XFS plan-2 C20 0.020 +XFS plan-2 C24 0.020 +XFS plan-2 C25 0.020 +XFS plan-2 O06 0.020 +XFS plan-3 C01 0.020 +XFS plan-3 C02 0.020 +XFS plan-3 C03 0.020 +XFS plan-3 C04 0.020 +XFS plan-3 C05 0.020 +XFS plan-3 C19 0.020 +XFS plan-3 C24 0.020 +XFS plan-3 C25 0.020 +XFS plan-3 H14 0.020 +XFS plan-3 H7 0.020 +XFS plan-3 H8 0.020 +XFS plan-3 O06 0.020 +XFS plan-4 C14 0.020 +XFS plan-4 C15 0.020 +XFS plan-4 O16 0.020 +XFS plan-4 O17 0.020 +XFS plan-5 C20 0.020 +XFS plan-5 C21 0.020 +XFS plan-5 O22 0.020 +XFS plan-5 O23 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +XFS ring-1 C10 YES +XFS ring-1 C13 YES +XFS ring-1 C11 YES +XFS ring-1 C12 YES +XFS ring-1 C14 YES +XFS ring-1 C18 YES +XFS ring-2 C24 YES +XFS ring-2 C05 YES +XFS ring-2 O06 YES +XFS ring-2 C07 YES +XFS ring-2 C19 YES +XFS ring-3 C24 YES +XFS ring-3 C02 YES +XFS ring-3 C03 YES +XFS ring-3 C04 YES +XFS ring-3 C05 YES +XFS ring-3 C25 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -263,20 +328,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -XFS SMILES ACDLabs 12.01 c1(cc(ccc1)C(O)=O)C#Cc2oc3c(c2CC(O)=O)cc(C)cc3 -XFS InChI InChI 1.03 InChI=1S/C20H14O5/c1-12-5-7-17-15(9-12)16(11-19(21)22)18(25-17)8-6-13-3-2-4-14(10-13)20(23)24/h2-5,7,9-10H,11H2,1H3,(H,21,22)(H,23,24) -XFS InChIKey InChI 1.03 WONLGTPKYNWPCG-UHFFFAOYSA-N -XFS SMILES_CANONICAL CACTVS 3.385 Cc1ccc2oc(C#Cc3cccc(c3)C(O)=O)c(CC(O)=O)c2c1 -XFS SMILES CACTVS 3.385 Cc1ccc2oc(C#Cc3cccc(c3)C(O)=O)c(CC(O)=O)c2c1 -XFS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1ccc2c(c1)c(c(o2)C#Cc3cccc(c3)C(=O)O)CC(=O)O -XFS SMILES "OpenEye OEToolkits" 2.0.7 Cc1ccc2c(c1)c(c(o2)C#Cc3cccc(c3)C(=O)O)CC(=O)O +XFS SMILES ACDLabs 12.01 "c1(cc(ccc1)C(O)=O)C#Cc2oc3c(c2CC(O)=O)cc(C)cc3" +XFS InChI InChI 1.03 "InChI=1S/C20H14O5/c1-12-5-7-17-15(9-12)16(11-19(21)22)18(25-17)8-6-13-3-2-4-14(10-13)20(23)24/h2-5,7,9-10H,11H2,1H3,(H,21,22)(H,23,24)" +XFS InChIKey InChI 1.03 WONLGTPKYNWPCG-UHFFFAOYSA-N +XFS SMILES_CANONICAL CACTVS 3.385 "Cc1ccc2oc(C#Cc3cccc(c3)C(O)=O)c(CC(O)=O)c2c1" +XFS SMILES CACTVS 3.385 "Cc1ccc2oc(C#Cc3cccc(c3)C(O)=O)c(CC(O)=O)c2c1" +XFS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)c(c(o2)C#Cc3cccc(c3)C(=O)O)CC(=O)O" +XFS SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)c(c(o2)C#Cc3cccc(c3)C(=O)O)CC(=O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -XFS acedrg 243 "dictionary generator" -XFS acedrg_database 11 "data source" -XFS rdkit 2017.03.2 "Chemoinformatics tool" -XFS refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +XFS acedrg 326 "dictionary generator" +XFS acedrg_database 12 "data source" +XFS rdkit 2023.03.3 "Chemoinformatics tool" +XFS servalcat 0.4.120 'optimization tool' diff --git a/x/XHM.cif b/x/XHM.cif index ea95df876..2d1d5a663 100644 --- a/x/XHM.cif +++ b/x/XHM.cif @@ -7,145 +7,207 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -XHM XHM 6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-5-carbonitrile NON-POLYMER 56 32 . +XHM XHM "6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-5-carbonitrile" NON-POLYMER 56 32 . data_comp_XHM loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -XHM C1 C CR6 0 -2.264 8.327 -52.535 -XHM C2 C CR6 0 -2.256 7.151 -53.319 -XHM C3 C CR16 0 -3.002 6.035 -52.931 -XHM C4 C CR56 0 -3.765 6.091 -51.754 -XHM C5 C CR56 0 -3.764 7.264 -50.991 -XHM C6 C CR16 0 -3.028 8.382 -51.371 -XHM C11 C CR16 0 -6.260 8.111 -48.497 -XHM C12 C CR16 0 -6.587 8.947 -47.438 -XHM C15 C CR16 0 -3.912 8.527 -48.109 -XHM C17 C CH2 0 -5.437 11.815 -45.558 -XHM C18 C CH2 0 -6.604 12.742 -45.302 -XHM C21 C CH2 0 -6.698 10.003 -44.487 -XHM C23 C CSP 0 -1.485 7.061 -54.528 -XHM C27 C CR16 0 0.388 11.034 -52.629 -XHM C30 C CR6 0 -1.879 10.323 -54.007 -XHM C32 C CH3 0 0.189 9.099 -51.042 -XHM N7 N NR5 0 -4.585 7.050 -49.914 -XHM N8 N NRD5 0 -5.100 5.765 -49.971 -XHM C9 C CR15 0 -4.621 5.197 -51.058 -XHM C10 C CR6 0 -4.926 7.905 -48.828 -XHM C13 C CR6 0 -5.575 9.587 -46.690 -XHM C14 C CR16 0 -4.229 9.363 -47.049 -XHM N16 N NR6 0 -5.888 10.419 -45.641 -XHM N19 N NT 0 -7.341 12.343 -44.098 -XHM C20 C CH2 0 -7.837 10.972 -44.251 -XHM C22 C CH3 0 -8.422 13.286 -43.788 -XHM N24 N NSP 0 -0.834 6.983 -55.472 -XHM C25 C CR6 0 -1.477 9.532 -52.936 -XHM C26 C CR6 0 -0.315 9.897 -52.222 -XHM C28 C CR16 0 -0.041 11.796 -53.708 -XHM C29 C CR16 0 -1.183 11.445 -54.411 -XHM F31 F F 0 -2.991 9.989 -54.703 -XHM H1 H H 0 -2.993 5.256 -53.452 -XHM H2 H H 0 -3.036 9.158 -50.846 -XHM H3 H H 0 -6.943 7.687 -48.988 -XHM H4 H H 0 -7.491 9.085 -47.214 -XHM H5 H H 0 -3.010 8.383 -48.339 -XHM H6 H H 0 -4.997 12.070 -46.396 -XHM H7 H H 0 -4.785 11.904 -44.832 -XHM H8 H H 0 -6.272 13.656 -45.193 -XHM H9 H H 0 -7.206 12.727 -46.072 -XHM H10 H H 0 -6.131 9.968 -43.688 -XHM H11 H H 0 -7.061 9.106 -44.641 -XHM H12 H H 0 1.167 11.289 -52.163 -XHM H13 H H 0 1.017 9.484 -50.713 -XHM H14 H H 0 0.349 8.181 -51.315 -XHM H15 H H 0 -0.474 9.113 -50.333 -XHM H16 H H 0 -4.831 4.316 -51.318 -XHM H17 H H 0 -3.540 9.783 -46.563 -XHM H19 H H 0 -8.321 10.707 -43.443 -XHM H20 H H 0 -8.458 10.932 -45.005 -XHM H21 H H 0 -9.266 12.809 -43.681 -XHM H22 H H 0 -8.515 13.939 -44.506 -XHM H23 H H 0 -8.212 13.753 -42.958 -XHM H24 H H 0 0.449 12.562 -53.967 -XHM H25 H H 0 -1.479 11.956 -55.143 +XHM C1 C1 C CR6 0 -2.040 8.191 -52.552 +XHM C2 C2 C CR6 0 -2.056 6.995 -53.310 +XHM C3 C3 C CR16 0 -2.799 5.911 -52.898 +XHM C4 C4 C CR56 0 -3.633 6.023 -51.784 +XHM C5 C5 C CR56 0 -3.684 7.227 -51.071 +XHM C6 C6 C CR16 0 -2.931 8.322 -51.489 +XHM C11 C7 C CR16 0 -6.298 7.851 -48.469 +XHM C12 C8 C CR16 0 -6.687 8.669 -47.421 +XHM C15 C9 C CR16 0 -4.091 8.768 -48.372 +XHM C17 C10 C CH2 0 -5.532 11.756 -45.420 +XHM C18 C11 C CH2 0 -6.550 12.821 -45.057 +XHM C21 C12 C CH2 0 -7.109 10.018 -44.610 +XHM C23 C13 C CSP 0 -1.181 6.808 -54.435 +XHM C27 C14 C CR16 0 0.380 11.140 -52.621 +XHM C30 C15 C CR6 0 -1.482 9.973 -54.240 +XHM C32 C16 C CH3 0 0.050 9.478 -50.786 +XHM N7 N1 N NH0 0 -4.603 7.057 -50.048 +XHM N8 N2 N N20 0 -5.080 5.757 -50.067 +XHM C9 C17 C CR15 0 -4.528 5.161 -51.100 +XHM C10 C18 C CR6 0 -5.013 7.933 -48.986 +XHM C13 C19 C CR6 0 -5.796 9.599 -46.825 +XHM C14 C20 C CR16 0 -4.469 9.584 -47.324 +XHM N16 N3 N NH0 0 -6.177 10.444 -45.683 +XHM N19 N4 N N30 0 -7.420 12.373 -43.948 +XHM C20 C21 C CH2 0 -8.112 11.109 -44.285 +XHM C22 C22 C CH3 0 -8.359 13.432 -43.507 +XHM N24 N5 N NSP 0 -0.485 6.660 -55.329 +XHM C25 C23 C CR6 0 -1.304 9.436 -52.969 +XHM C26 C24 C CR6 0 -0.298 10.011 -52.157 +XHM C28 C25 C CR16 0 0.118 11.677 -53.867 +XHM C29 C26 C CR16 0 -0.833 11.102 -54.684 +XHM F31 F1 F F 0 -2.446 9.452 -55.066 +XHM H1 H1 H H 0 -2.748 5.101 -53.369 +XHM H2 H2 H H 0 -2.970 9.131 -51.013 +XHM H3 H3 H H 0 -6.935 7.281 -48.871 +XHM H4 H4 H H 0 -7.581 8.630 -47.129 +XHM H5 H5 H H 0 -3.206 8.810 -48.689 +XHM H6 H6 H H 0 -5.043 12.052 -46.214 +XHM H7 H7 H H 0 -4.887 11.662 -44.688 +XHM H8 H8 H H 0 -7.095 13.032 -45.850 +XHM H9 H9 H H 0 -6.072 13.640 -44.792 +XHM H10 H10 H H 0 -6.597 9.800 -43.803 +XHM H11 H11 H H 0 -7.592 9.212 -44.880 +XHM H12 H12 H H 0 1.035 11.544 -52.073 +XHM H13 H13 H H 0 0.895 9.853 -50.484 +XHM H14 H14 H H 0 0.133 8.511 -50.820 +XHM H15 H15 H H 0 -0.649 9.720 -50.156 +XHM H16 H16 H H 0 -4.707 4.264 -51.336 +XHM H17 H17 H H 0 -3.826 10.162 -46.953 +XHM H19 H19 H H 0 -8.662 10.819 -43.523 +XHM H20 H20 H H 0 -8.707 11.245 -45.057 +XHM H21 H21 H H 0 -7.855 14.226 -43.224 +XHM H22 H22 H H 0 -8.892 13.108 -42.747 +XHM H23 H23 H H 0 -8.963 13.677 -44.245 +XHM H24 H24 H H 0 0.590 12.441 -54.162 +XHM H25 H25 H H 0 -1.023 11.456 -55.536 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +XHM C1 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]2)(C[6a]C[6a]C){1|C<4>,1|F<1>,1|H<1>,1|N<3>,3|C<3>} +XHM C2 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]2)(CN){1|H<1>,4|C<3>} +XHM C3 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +XHM C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<2>,1|H<1>,2|C<3>} +XHM C5 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[6a]N[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>} +XHM C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]2)(H){1|C<2>,1|N<2>,5|C<3>} +XHM C11 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +XHM C12 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|C<4>} +XHM C15 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +XHM C17 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>} +XHM C18 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +XHM C21 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>} +XHM C23 C(C[6a]C[6a]2)(N) +XHM C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +XHM C30 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(F){1|C<4>,1|H<1>,3|C<3>} +XHM C32 C(C[6a]C[6a]2)(H)3 +XHM N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]){4|C<3>,4|H<1>} +XHM N8 N[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H){4|C<3>} +XHM C9 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,3|C<3>} +XHM C10 C[6a](N[5a]C[5a,6a]N[5a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>} +XHM C13 C[6a](C[6a]C[6a]H)2(N[6]C[6]2){1|C<3>,2|C<4>,6|H<1>} +XHM C14 C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|C<4>} +XHM N16 N[6](C[6a]C[6a]2)(C[6]C[6]HH)2{1|N<3>,2|C<3>,6|H<1>} +XHM N19 N[6](C[6]C[6]HH)2(CH3){1|N<3>,4|H<1>} +XHM C20 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +XHM C22 C(N[6]C[6]2)(H)3 +XHM N24 N(CC[6a]) +XHM C25 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]F){1|C<2>,3|C<3>,3|H<1>} +XHM C26 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CH3){1|F<1>,1|H<1>,3|C<3>} +XHM C28 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|F<1>} +XHM C29 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +XHM F31 F(C[6a]C[6a]2) +XHM H1 H(C[6a]C[5a,6a]C[6a]) +XHM H2 H(C[6a]C[5a,6a]C[6a]) +XHM H3 H(C[6a]C[6a]2) +XHM H4 H(C[6a]C[6a]2) +XHM H5 H(C[6a]C[6a]2) +XHM H6 H(C[6]C[6]N[6]H) +XHM H7 H(C[6]C[6]N[6]H) +XHM H8 H(C[6]C[6]N[6]H) +XHM H9 H(C[6]C[6]N[6]H) +XHM H10 H(C[6]C[6]N[6]H) +XHM H11 H(C[6]C[6]N[6]H) +XHM H12 H(C[6a]C[6a]2) +XHM H13 H(CC[6a]HH) +XHM H14 H(CC[6a]HH) +XHM H15 H(CC[6a]HH) +XHM H16 H(C[5a]C[5a,6a]N[5a]) +XHM H17 H(C[6a]C[6a]2) +XHM H19 H(C[6]C[6]N[6]H) +XHM H20 H(C[6]C[6]N[6]H) +XHM H21 H(CN[6]HH) +XHM H22 H(CN[6]HH) +XHM H23 H(CN[6]HH) +XHM H24 H(C[6a]C[6a]2) +XHM H25 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -XHM C23 N24 TRIPLE n 1.149 0.0200 1.149 0.0200 -XHM C30 F31 SINGLE n 1.353 0.0112 1.353 0.0112 +XHM C23 N24 TRIPLE n 1.143 0.0104 1.143 0.0104 +XHM C30 F31 SINGLE n 1.372 0.0169 1.372 0.0169 XHM C30 C29 DOUBLE y 1.377 0.0100 1.377 0.0100 XHM C28 C29 SINGLE y 1.382 0.0100 1.382 0.0100 -XHM C30 C25 SINGLE y 1.387 0.0100 1.387 0.0100 -XHM C2 C23 SINGLE n 1.436 0.0100 1.436 0.0100 +XHM C30 C25 SINGLE y 1.386 0.0100 1.386 0.0100 +XHM C2 C23 SINGLE n 1.436 0.0100 1.436 0.0100 XHM C27 C28 DOUBLE y 1.385 0.0100 1.385 0.0100 -XHM C2 C3 DOUBLE y 1.392 0.0100 1.392 0.0100 -XHM C1 C2 SINGLE y 1.401 0.0122 1.401 0.0122 -XHM C1 C25 SINGLE n 1.490 0.0100 1.490 0.0100 +XHM C2 C3 DOUBLE y 1.376 0.0100 1.376 0.0100 +XHM C1 C2 SINGLE y 1.410 0.0110 1.410 0.0110 +XHM C1 C25 SINGLE n 1.493 0.0118 1.493 0.0118 XHM C25 C26 DOUBLE y 1.404 0.0100 1.404 0.0100 -XHM C27 C26 SINGLE y 1.393 0.0100 1.393 0.0100 -XHM C3 C4 SINGLE y 1.401 0.0104 1.401 0.0104 -XHM C1 C6 DOUBLE y 1.388 0.0100 1.388 0.0100 -XHM C32 C26 SINGLE n 1.508 0.0100 1.508 0.0100 -XHM C4 C5 DOUBLE y 1.401 0.0100 1.401 0.0100 -XHM C4 C9 SINGLE y 1.420 0.0100 1.420 0.0100 -XHM C5 C6 SINGLE y 1.389 0.0100 1.389 0.0100 -XHM C5 N7 SINGLE y 1.372 0.0100 1.372 0.0100 -XHM N8 C9 DOUBLE y 1.315 0.0100 1.315 0.0100 -XHM N7 N8 SINGLE y 1.383 0.0100 1.383 0.0100 -XHM N7 C10 SINGLE n 1.423 0.0100 1.423 0.0100 +XHM C27 C26 SINGLE y 1.394 0.0100 1.394 0.0100 +XHM C3 C4 SINGLE y 1.397 0.0100 1.397 0.0100 +XHM C1 C6 DOUBLE y 1.388 0.0154 1.388 0.0154 +XHM C32 C26 SINGLE n 1.507 0.0100 1.507 0.0100 +XHM C4 C5 DOUBLE y 1.402 0.0100 1.402 0.0100 +XHM C4 C9 SINGLE y 1.420 0.0100 1.420 0.0100 +XHM C5 C6 SINGLE y 1.393 0.0100 1.393 0.0100 +XHM C5 N7 SINGLE y 1.369 0.0147 1.369 0.0147 +XHM N8 C9 DOUBLE y 1.315 0.0100 1.315 0.0100 +XHM N7 N8 SINGLE y 1.381 0.0100 1.381 0.0100 +XHM N7 C10 SINGLE n 1.427 0.0100 1.427 0.0100 XHM C11 C10 DOUBLE y 1.386 0.0100 1.386 0.0100 XHM C15 C10 SINGLE y 1.386 0.0100 1.386 0.0100 -XHM C11 C12 SINGLE y 1.384 0.0100 1.384 0.0100 -XHM C15 C14 DOUBLE y 1.384 0.0100 1.384 0.0100 -XHM C12 C13 DOUBLE y 1.407 0.0129 1.407 0.0129 -XHM C13 C14 SINGLE y 1.407 0.0129 1.407 0.0129 -XHM C13 N16 SINGLE n 1.370 0.0200 1.370 0.0200 -XHM C17 N16 SINGLE n 1.467 0.0100 1.467 0.0100 -XHM C21 N16 SINGLE n 1.467 0.0100 1.467 0.0100 -XHM C17 C18 SINGLE n 1.511 0.0100 1.511 0.0100 -XHM C18 N19 SINGLE n 1.462 0.0100 1.462 0.0100 -XHM C21 C20 SINGLE n 1.511 0.0100 1.511 0.0100 -XHM N19 C20 SINGLE n 1.462 0.0100 1.462 0.0100 -XHM N19 C22 SINGLE n 1.462 0.0100 1.462 0.0100 -XHM C3 H1 SINGLE n 1.082 0.0130 0.937 0.0100 -XHM C6 H2 SINGLE n 1.082 0.0130 0.937 0.0100 -XHM C11 H3 SINGLE n 1.082 0.0130 0.942 0.0172 -XHM C12 H4 SINGLE n 1.082 0.0130 0.942 0.0100 -XHM C15 H5 SINGLE n 1.082 0.0130 0.942 0.0172 -XHM C17 H6 SINGLE n 1.089 0.0100 0.980 0.0187 -XHM C17 H7 SINGLE n 1.089 0.0100 0.980 0.0187 -XHM C18 H8 SINGLE n 1.089 0.0100 0.978 0.0109 -XHM C18 H9 SINGLE n 1.089 0.0100 0.978 0.0109 -XHM C21 H10 SINGLE n 1.089 0.0100 0.980 0.0187 -XHM C21 H11 SINGLE n 1.089 0.0100 0.980 0.0187 -XHM C27 H12 SINGLE n 1.082 0.0130 0.943 0.0173 -XHM C32 H13 SINGLE n 1.089 0.0100 0.971 0.0135 -XHM C32 H14 SINGLE n 1.089 0.0100 0.971 0.0135 -XHM C32 H15 SINGLE n 1.089 0.0100 0.971 0.0135 -XHM C9 H16 SINGLE n 1.082 0.0130 0.942 0.0163 -XHM C14 H17 SINGLE n 1.082 0.0130 0.942 0.0100 -XHM C20 H19 SINGLE n 1.089 0.0100 0.978 0.0109 -XHM C20 H20 SINGLE n 1.089 0.0100 0.978 0.0109 -XHM C22 H21 SINGLE n 1.089 0.0100 0.975 0.0100 -XHM C22 H22 SINGLE n 1.089 0.0100 0.975 0.0100 -XHM C22 H23 SINGLE n 1.089 0.0100 0.975 0.0100 -XHM C28 H24 SINGLE n 1.082 0.0130 0.946 0.0200 -XHM C29 H25 SINGLE n 1.082 0.0130 0.941 0.0154 +XHM C11 C12 SINGLE y 1.383 0.0100 1.383 0.0100 +XHM C15 C14 DOUBLE y 1.383 0.0100 1.383 0.0100 +XHM C12 C13 DOUBLE y 1.410 0.0117 1.410 0.0117 +XHM C13 C14 SINGLE y 1.410 0.0117 1.410 0.0117 +XHM C13 N16 SINGLE n 1.402 0.0200 1.402 0.0200 +XHM C17 N16 SINGLE n 1.457 0.0149 1.457 0.0149 +XHM C21 N16 SINGLE n 1.457 0.0149 1.457 0.0149 +XHM C17 C18 SINGLE n 1.512 0.0112 1.512 0.0112 +XHM C18 N19 SINGLE n 1.462 0.0119 1.462 0.0119 +XHM C21 C20 SINGLE n 1.512 0.0112 1.512 0.0112 +XHM N19 C20 SINGLE n 1.462 0.0119 1.462 0.0119 +XHM N19 C22 SINGLE n 1.465 0.0124 1.465 0.0124 +XHM C3 H1 SINGLE n 1.085 0.0150 0.938 0.0119 +XHM C6 H2 SINGLE n 1.085 0.0150 0.939 0.0102 +XHM C11 H3 SINGLE n 1.085 0.0150 0.945 0.0200 +XHM C12 H4 SINGLE n 1.085 0.0150 0.943 0.0200 +XHM C15 H5 SINGLE n 1.085 0.0150 0.945 0.0200 +XHM C17 H6 SINGLE n 1.092 0.0100 0.980 0.0165 +XHM C17 H7 SINGLE n 1.092 0.0100 0.980 0.0165 +XHM C18 H8 SINGLE n 1.092 0.0100 0.983 0.0115 +XHM C18 H9 SINGLE n 1.092 0.0100 0.983 0.0115 +XHM C21 H10 SINGLE n 1.092 0.0100 0.980 0.0165 +XHM C21 H11 SINGLE n 1.092 0.0100 0.980 0.0165 +XHM C27 H12 SINGLE n 1.085 0.0150 0.944 0.0143 +XHM C32 H13 SINGLE n 1.092 0.0100 0.972 0.0144 +XHM C32 H14 SINGLE n 1.092 0.0100 0.972 0.0144 +XHM C32 H15 SINGLE n 1.092 0.0100 0.972 0.0144 +XHM C9 H16 SINGLE n 1.085 0.0150 0.945 0.0143 +XHM C14 H17 SINGLE n 1.085 0.0150 0.943 0.0200 +XHM C20 H19 SINGLE n 1.092 0.0100 0.983 0.0115 +XHM C20 H20 SINGLE n 1.092 0.0100 0.983 0.0115 +XHM C22 H21 SINGLE n 1.092 0.0100 0.980 0.0200 +XHM C22 H22 SINGLE n 1.092 0.0100 0.980 0.0200 +XHM C22 H23 SINGLE n 1.092 0.0100 0.980 0.0200 +XHM C28 H24 SINGLE n 1.085 0.0150 0.945 0.0200 +XHM C29 H25 SINGLE n 1.085 0.0150 0.942 0.0161 loop_ _chem_comp_angle.comp_id @@ -154,110 +216,110 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -XHM C2 C1 C25 120.371 1.64 -XHM C2 C1 C6 119.842 1.50 -XHM C25 C1 C6 119.787 1.77 -XHM C23 C2 C3 118.952 1.50 -XHM C23 C2 C1 120.641 1.71 -XHM C3 C2 C1 120.408 1.50 -XHM C2 C3 C4 119.265 1.50 -XHM C2 C3 H1 120.364 1.50 -XHM C4 C3 H1 120.371 1.50 -XHM C3 C4 C5 119.618 1.50 -XHM C3 C4 C9 134.732 1.50 -XHM C5 C4 C9 105.650 1.50 -XHM C4 C5 C6 121.945 1.50 -XHM C4 C5 N7 107.628 1.50 -XHM C6 C5 N7 130.427 1.50 -XHM C1 C6 C5 118.923 1.50 -XHM C1 C6 H2 120.431 1.50 -XHM C5 C6 H2 120.646 1.50 -XHM C10 C11 C12 119.595 1.50 -XHM C10 C11 H3 120.419 1.50 -XHM C12 C11 H3 119.986 1.50 -XHM C11 C12 C13 120.652 1.50 -XHM C11 C12 H4 119.700 1.50 -XHM C13 C12 H4 119.648 1.50 -XHM C10 C15 C14 119.595 1.50 -XHM C10 C15 H5 120.419 1.50 -XHM C14 C15 H5 119.986 1.50 -XHM N16 C17 C18 110.858 1.50 -XHM N16 C17 H6 109.542 1.50 -XHM N16 C17 H7 109.542 1.50 -XHM C18 C17 H6 109.514 1.50 -XHM C18 C17 H7 109.514 1.50 -XHM H6 C17 H7 108.196 1.50 -XHM C17 C18 N19 110.838 1.50 -XHM C17 C18 H8 109.482 1.50 -XHM C17 C18 H9 109.482 1.50 -XHM N19 C18 H8 109.480 1.50 -XHM N19 C18 H9 109.480 1.50 -XHM H8 C18 H9 108.187 1.50 -XHM N16 C21 C20 110.858 1.50 -XHM N16 C21 H10 109.542 1.50 -XHM N16 C21 H11 109.542 1.50 -XHM C20 C21 H10 109.514 1.50 -XHM C20 C21 H11 109.514 1.50 -XHM H10 C21 H11 108.196 1.50 -XHM N24 C23 C2 177.968 1.50 -XHM C28 C27 C26 120.809 1.50 -XHM C28 C27 H12 119.695 1.50 -XHM C26 C27 H12 119.496 1.50 -XHM F31 C30 C29 117.884 1.50 -XHM F31 C30 C25 119.372 1.50 -XHM C29 C30 C25 122.745 1.50 -XHM C26 C32 H13 109.524 1.50 -XHM C26 C32 H14 109.524 1.50 -XHM C26 C32 H15 109.524 1.50 -XHM H13 C32 H14 109.348 1.50 -XHM H13 C32 H15 109.348 1.50 -XHM H14 C32 H15 109.348 1.50 -XHM C5 N7 N8 109.550 1.50 -XHM C5 N7 C10 130.712 1.50 -XHM N8 N7 C10 119.738 1.50 -XHM C9 N8 N7 106.576 1.50 -XHM C4 C9 N8 110.596 1.50 -XHM C4 C9 H16 126.055 2.49 -XHM N8 C9 H16 123.349 3.00 -XHM N7 C10 C11 119.773 1.50 -XHM N7 C10 C15 119.771 1.50 -XHM C11 C10 C15 120.454 1.50 -XHM C12 C13 C14 119.051 1.78 -XHM C12 C13 N16 120.474 1.52 -XHM C14 C13 N16 120.474 1.52 -XHM C15 C14 C13 120.652 1.50 -XHM C15 C14 H17 119.700 1.50 -XHM C13 C14 H17 119.648 1.50 -XHM C13 N16 C17 123.256 1.50 -XHM C13 N16 C21 123.256 1.50 -XHM C17 N16 C21 113.487 2.47 -XHM C18 N19 C20 109.130 1.50 -XHM C18 N19 C22 110.746 1.50 -XHM C20 N19 C22 110.746 1.50 -XHM C21 C20 N19 110.838 1.50 -XHM C21 C20 H19 109.482 1.50 -XHM C21 C20 H20 109.482 1.50 -XHM N19 C20 H19 109.480 1.50 -XHM N19 C20 H20 109.480 1.50 -XHM H19 C20 H20 108.187 1.50 -XHM N19 C22 H21 109.526 1.50 -XHM N19 C22 H22 109.526 1.50 -XHM N19 C22 H23 109.526 1.50 -XHM H21 C22 H22 109.428 1.50 -XHM H21 C22 H23 109.428 1.50 -XHM H22 C22 H23 109.428 1.50 -XHM C30 C25 C1 121.156 1.50 -XHM C30 C25 C26 119.446 1.61 -XHM C1 C25 C26 119.398 1.56 -XHM C25 C26 C27 118.937 1.50 -XHM C25 C26 C32 121.386 1.50 -XHM C27 C26 C32 119.677 1.50 -XHM C29 C28 C27 120.218 1.50 -XHM C29 C28 H24 119.780 1.50 -XHM C27 C28 H24 120.002 1.50 -XHM C30 C29 C28 117.845 1.50 -XHM C30 C29 H25 120.870 1.50 -XHM C28 C29 H25 121.285 1.50 +XHM C2 C1 C25 120.114 3.00 +XHM C2 C1 C6 120.043 1.50 +XHM C25 C1 C6 119.843 2.02 +XHM C23 C2 C3 119.133 1.50 +XHM C23 C2 C1 120.674 2.63 +XHM C3 C2 C1 120.193 3.00 +XHM C2 C3 C4 119.194 1.50 +XHM C2 C3 H1 120.299 1.50 +XHM C4 C3 H1 120.508 1.50 +XHM C3 C4 C5 119.973 1.50 +XHM C3 C4 C9 135.358 1.50 +XHM C5 C4 C9 104.668 1.50 +XHM C4 C5 C6 121.565 1.50 +XHM C4 C5 N7 106.684 1.50 +XHM C6 C5 N7 131.751 1.75 +XHM C1 C6 C5 119.032 1.50 +XHM C1 C6 H2 120.335 1.50 +XHM C5 C6 H2 120.633 1.50 +XHM C10 C11 C12 119.615 1.50 +XHM C10 C11 H3 120.407 1.50 +XHM C12 C11 H3 119.979 1.50 +XHM C11 C12 C13 120.587 1.50 +XHM C11 C12 H4 119.702 1.50 +XHM C13 C12 H4 119.710 1.50 +XHM C10 C15 C14 119.615 1.50 +XHM C10 C15 H5 120.407 1.50 +XHM C14 C15 H5 119.979 1.50 +XHM N16 C17 C18 110.434 1.50 +XHM N16 C17 H6 109.592 1.50 +XHM N16 C17 H7 109.592 1.50 +XHM C18 C17 H6 109.538 1.50 +XHM C18 C17 H7 109.538 1.50 +XHM H6 C17 H7 108.159 1.50 +XHM C17 C18 N19 110.904 1.50 +XHM C17 C18 H8 109.480 1.50 +XHM C17 C18 H9 109.480 1.50 +XHM N19 C18 H8 109.438 1.50 +XHM N19 C18 H9 109.438 1.50 +XHM H8 C18 H9 108.210 1.50 +XHM N16 C21 C20 110.434 1.50 +XHM N16 C21 H10 109.592 1.50 +XHM N16 C21 H11 109.592 1.50 +XHM C20 C21 H10 109.538 1.50 +XHM C20 C21 H11 109.538 1.50 +XHM H10 C21 H11 108.159 1.50 +XHM N24 C23 C2 180.000 3.00 +XHM C28 C27 C26 120.770 1.50 +XHM C28 C27 H12 119.716 1.50 +XHM C26 C27 H12 119.514 1.50 +XHM F31 C30 C29 117.860 1.50 +XHM F31 C30 C25 119.389 1.50 +XHM C29 C30 C25 122.758 1.50 +XHM C26 C32 H13 109.532 1.50 +XHM C26 C32 H14 109.532 1.50 +XHM C26 C32 H15 109.532 1.50 +XHM H13 C32 H14 109.334 1.91 +XHM H13 C32 H15 109.334 1.91 +XHM H14 C32 H15 109.334 1.91 +XHM C5 N7 N8 110.268 1.50 +XHM C5 N7 C10 130.358 1.50 +XHM N8 N7 C10 119.374 1.50 +XHM C9 N8 N7 106.475 1.50 +XHM C4 C9 N8 111.905 1.50 +XHM C4 C9 H16 125.063 3.00 +XHM N8 C9 H16 123.032 3.00 +XHM N7 C10 C11 119.792 1.50 +XHM N7 C10 C15 119.792 1.50 +XHM C11 C10 C15 120.416 1.50 +XHM C12 C13 C14 119.180 3.00 +XHM C12 C13 N16 120.410 1.83 +XHM C14 C13 N16 120.410 1.83 +XHM C15 C14 C13 120.587 1.50 +XHM C15 C14 H17 119.702 1.50 +XHM C13 C14 H17 119.710 1.50 +XHM C13 N16 C17 122.251 3.00 +XHM C13 N16 C21 122.251 3.00 +XHM C17 N16 C21 115.499 2.00 +XHM C18 N19 C20 109.327 1.83 +XHM C18 N19 C22 110.681 1.50 +XHM C20 N19 C22 110.681 1.50 +XHM C21 C20 N19 110.904 1.50 +XHM C21 C20 H19 109.480 1.50 +XHM C21 C20 H20 109.480 1.50 +XHM N19 C20 H19 109.438 1.50 +XHM N19 C20 H20 109.438 1.50 +XHM H19 C20 H20 108.210 1.50 +XHM N19 C22 H21 109.514 1.50 +XHM N19 C22 H22 109.514 1.50 +XHM N19 C22 H23 109.514 1.50 +XHM H21 C22 H22 109.444 1.72 +XHM H21 C22 H23 109.444 1.72 +XHM H22 C22 H23 109.444 1.72 +XHM C30 C25 C1 121.327 2.92 +XHM C30 C25 C26 119.280 3.00 +XHM C1 C25 C26 119.393 2.27 +XHM C25 C26 C27 118.870 1.50 +XHM C25 C26 C32 121.345 1.50 +XHM C27 C26 C32 119.785 1.50 +XHM C29 C28 C27 120.235 1.50 +XHM C29 C28 H24 119.768 1.50 +XHM C27 C28 H24 119.997 1.50 +XHM C30 C29 C28 118.087 1.50 +XHM C30 C29 H25 120.601 2.35 +XHM C28 C29 H25 121.312 1.50 loop_ _chem_comp_tor.comp_id @@ -269,40 +331,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -XHM const_24 C25 C1 C2 C23 0.000 10.0 2 -XHM sp2_sp2_1 C2 C1 C25 C30 180.000 5.0 2 -XHM const_73 C2 C1 C6 C5 0.000 10.0 2 -XHM sp3_sp3_17 C17 C18 N19 C22 180.000 10.0 3 -XHM sp2_sp3_10 C13 N16 C21 C20 180.000 10.0 6 -XHM sp3_sp3_1 N19 C20 C21 N16 60.000 10.0 3 -XHM const_71 C32 C26 C27 C28 180.000 10.0 2 -XHM const_41 C26 C27 C28 C29 0.000 10.0 2 -XHM const_56 C1 C25 C30 F31 0.000 10.0 2 -XHM const_50 C28 C29 C30 F31 180.000 10.0 2 -XHM sp2_sp3_13 C25 C26 C32 H13 150.000 10.0 6 -XHM const_65 C5 N7 N8 C9 0.000 10.0 2 -XHM sp2_sp2_5 C11 C10 N7 C5 180.000 5.0 2 -XHM const_67 C4 C9 N8 N7 0.000 10.0 2 -XHM other_tor_1 N24 C23 C2 C3 90.000 10.0 1 -XHM const_27 C23 C2 C3 C4 180.000 10.0 2 -XHM const_13 C12 C13 C14 C15 0.000 10.0 2 -XHM sp2_sp2_9 C12 C13 N16 C17 180.000 5.0 2 -XHM sp3_sp3_11 C21 C20 N19 C22 60.000 10.0 3 -XHM sp3_sp3_32 H21 C22 N19 C18 -60.000 10.0 3 -XHM const_58 C30 C25 C26 C32 180.000 10.0 2 -XHM const_45 C27 C28 C29 C30 0.000 10.0 2 -XHM const_29 C2 C3 C4 C5 0.000 10.0 2 -XHM const_79 C3 C4 C9 N8 180.000 10.0 2 -XHM const_33 C3 C4 C5 C6 0.000 10.0 2 -XHM const_61 C4 C5 N7 N8 0.000 10.0 2 -XHM const_37 C4 C5 C6 C1 0.000 10.0 2 -XHM const_sp2_sp2_3 N7 C10 C11 C12 180.000 5.0 2 -XHM const_81 C10 C11 C12 C13 0.000 10.0 2 -XHM const_17 C11 C12 C13 C14 0.000 10.0 2 -XHM const_sp2_sp2_7 N7 C10 C15 C14 180.000 5.0 2 -XHM const_sp2_sp2_9 C13 C14 C15 C10 0.000 5.0 2 -XHM sp3_sp3_22 N16 C17 C18 N19 180.000 10.0 3 -XHM sp2_sp3_4 C13 N16 C17 C18 180.000 10.0 6 +XHM const_0 C25 C1 C2 C23 0.000 0.0 1 +XHM sp2_sp2_1 C2 C1 C25 C30 180.000 5.0 2 +XHM const_1 C2 C1 C6 C5 0.000 0.0 1 +XHM sp3_sp3_1 C17 C18 N19 C22 180.000 10.0 3 +XHM sp2_sp3_1 C13 N16 C21 C20 180.000 20.0 6 +XHM sp3_sp3_2 N19 C20 C21 N16 60.000 10.0 3 +XHM const_2 C32 C26 C27 C28 180.000 0.0 1 +XHM const_3 C26 C27 C28 C29 0.000 0.0 1 +XHM const_4 C1 C25 C30 F31 0.000 0.0 1 +XHM const_5 C28 C29 C30 F31 180.000 0.0 1 +XHM sp2_sp3_2 C25 C26 C32 H13 150.000 20.0 6 +XHM const_6 C5 N7 N8 C9 0.000 0.0 1 +XHM sp2_sp2_2 C11 C10 N7 C5 180.000 5.0 2 +XHM const_7 C4 C9 N8 N7 0.000 0.0 1 +XHM const_8 C23 C2 C3 C4 180.000 0.0 1 +XHM const_9 C12 C13 C14 C15 0.000 0.0 1 +XHM sp2_sp2_3 C12 C13 N16 C17 180.000 5.0 2 +XHM sp3_sp3_3 C21 C20 N19 C22 60.000 10.0 3 +XHM sp3_sp3_4 H21 C22 N19 C18 -60.000 10.0 3 +XHM const_10 C30 C25 C26 C32 180.000 0.0 1 +XHM const_11 C27 C28 C29 C30 0.000 0.0 1 +XHM const_12 C2 C3 C4 C5 0.000 0.0 1 +XHM const_13 C3 C4 C9 N8 180.000 0.0 1 +XHM const_14 C3 C4 C5 C6 0.000 0.0 1 +XHM const_15 C4 C5 N7 N8 0.000 0.0 1 +XHM const_16 C4 C5 C6 C1 0.000 0.0 1 +XHM const_17 N7 C10 C11 C12 180.000 0.0 1 +XHM const_18 C10 C11 C12 C13 0.000 0.0 1 +XHM const_19 C11 C12 C13 C14 0.000 0.0 1 +XHM const_20 N7 C10 C15 C14 180.000 0.0 1 +XHM const_21 C13 C14 C15 C10 0.000 0.0 1 +XHM sp3_sp3_5 N16 C17 C18 N19 180.000 10.0 3 +XHM sp2_sp3_3 C13 N16 C17 C18 180.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -319,22 +380,19 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -XHM plan-1 C1 0.020 -XHM plan-1 C10 0.020 -XHM plan-1 C2 0.020 +XHM plan-1 C1 0.020 +XHM plan-1 C2 0.020 XHM plan-1 C23 0.020 XHM plan-1 C25 0.020 -XHM plan-1 C3 0.020 -XHM plan-1 C4 0.020 -XHM plan-1 C5 0.020 -XHM plan-1 C6 0.020 -XHM plan-1 C9 0.020 -XHM plan-1 H1 0.020 -XHM plan-1 H16 0.020 -XHM plan-1 H2 0.020 -XHM plan-1 N7 0.020 -XHM plan-1 N8 0.020 -XHM plan-2 C1 0.020 +XHM plan-1 C3 0.020 +XHM plan-1 C4 0.020 +XHM plan-1 C5 0.020 +XHM plan-1 C6 0.020 +XHM plan-1 C9 0.020 +XHM plan-1 H1 0.020 +XHM plan-1 H2 0.020 +XHM plan-1 N7 0.020 +XHM plan-2 C1 0.020 XHM plan-2 C25 0.020 XHM plan-2 C26 0.020 XHM plan-2 C27 0.020 @@ -347,21 +405,65 @@ XHM plan-2 H12 0.020 XHM plan-2 H24 0.020 XHM plan-2 H25 0.020 XHM plan-3 C10 0.020 -XHM plan-3 C11 0.020 -XHM plan-3 C12 0.020 -XHM plan-3 C13 0.020 -XHM plan-3 C14 0.020 -XHM plan-3 C15 0.020 -XHM plan-3 H17 0.020 -XHM plan-3 H3 0.020 -XHM plan-3 H4 0.020 -XHM plan-3 H5 0.020 -XHM plan-3 N16 0.020 -XHM plan-3 N7 0.020 +XHM plan-3 C3 0.020 +XHM plan-3 C4 0.020 +XHM plan-3 C5 0.020 +XHM plan-3 C6 0.020 +XHM plan-3 C9 0.020 +XHM plan-3 H16 0.020 +XHM plan-3 N7 0.020 +XHM plan-3 N8 0.020 +XHM plan-4 C10 0.020 +XHM plan-4 C11 0.020 +XHM plan-4 C12 0.020 XHM plan-4 C13 0.020 -XHM plan-4 C17 0.020 -XHM plan-4 C21 0.020 +XHM plan-4 C14 0.020 +XHM plan-4 C15 0.020 +XHM plan-4 H17 0.020 +XHM plan-4 H3 0.020 +XHM plan-4 H4 0.020 +XHM plan-4 H5 0.020 XHM plan-4 N16 0.020 +XHM plan-4 N7 0.020 +XHM plan-5 C13 0.020 +XHM plan-5 C17 0.020 +XHM plan-5 C21 0.020 +XHM plan-5 N16 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +XHM ring-1 C1 YES +XHM ring-1 C2 YES +XHM ring-1 C3 YES +XHM ring-1 C4 YES +XHM ring-1 C5 YES +XHM ring-1 C6 YES +XHM ring-2 C17 NO +XHM ring-2 C18 NO +XHM ring-2 C21 NO +XHM ring-2 N16 NO +XHM ring-2 N19 NO +XHM ring-2 C20 NO +XHM ring-3 C27 YES +XHM ring-3 C30 YES +XHM ring-3 C25 YES +XHM ring-3 C26 YES +XHM ring-3 C28 YES +XHM ring-3 C29 YES +XHM ring-4 C4 YES +XHM ring-4 C5 YES +XHM ring-4 N7 YES +XHM ring-4 N8 YES +XHM ring-4 C9 YES +XHM ring-5 C11 YES +XHM ring-5 C12 YES +XHM ring-5 C15 YES +XHM ring-5 C10 YES +XHM ring-5 C13 YES +XHM ring-5 C14 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -369,20 +471,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -XHM SMILES ACDLabs 12.01 c1(cc2c(cc1C#N)cnn2c4ccc(N3CCN(C)CC3)cc4)c5c(cccc5C)F -XHM InChI InChI 1.03 InChI=1S/C26H24FN5/c1-18-4-3-5-24(27)26(18)23-15-25-20(14-19(23)16-28)17-29-32(25)22-8-6-21(7-9-22)31-12-10-30(2)11-13-31/h3-9,14-15,17H,10-13H2,1-2H3 -XHM InChIKey InChI 1.03 YCDUCYZVJNKJTL-UHFFFAOYSA-N -XHM SMILES_CANONICAL CACTVS 3.385 CN1CCN(CC1)c2ccc(cc2)n3ncc4cc(C#N)c(cc34)c5c(C)cccc5F -XHM SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(cc2)n3ncc4cc(C#N)c(cc34)c5c(C)cccc5F -XHM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1cccc(c1c2cc3c(cc2C#N)cnn3c4ccc(cc4)N5CCN(CC5)C)F -XHM SMILES "OpenEye OEToolkits" 2.0.7 Cc1cccc(c1c2cc3c(cc2C#N)cnn3c4ccc(cc4)N5CCN(CC5)C)F +XHM SMILES ACDLabs 12.01 "c1(cc2c(cc1C#N)cnn2c4ccc(N3CCN(C)CC3)cc4)c5c(cccc5C)F" +XHM InChI InChI 1.03 "InChI=1S/C26H24FN5/c1-18-4-3-5-24(27)26(18)23-15-25-20(14-19(23)16-28)17-29-32(25)22-8-6-21(7-9-22)31-12-10-30(2)11-13-31/h3-9,14-15,17H,10-13H2,1-2H3" +XHM InChIKey InChI 1.03 YCDUCYZVJNKJTL-UHFFFAOYSA-N +XHM SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2ccc(cc2)n3ncc4cc(C#N)c(cc34)c5c(C)cccc5F" +XHM SMILES CACTVS 3.385 "CN1CCN(CC1)c2ccc(cc2)n3ncc4cc(C#N)c(cc34)c5c(C)cccc5F" +XHM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1c2cc3c(cc2C#N)cnn3c4ccc(cc4)N5CCN(CC5)C)F" +XHM SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1c2cc3c(cc2C#N)cnn3c4ccc(cc4)N5CCN(CC5)C)F" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -XHM acedrg 243 "dictionary generator" -XHM acedrg_database 11 "data source" -XHM rdkit 2017.03.2 "Chemoinformatics tool" -XHM refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +XHM acedrg 326 "dictionary generator" +XHM acedrg_database 12 "data source" +XHM rdkit 2023.03.3 "Chemoinformatics tool" +XHM servalcat 0.4.120 'optimization tool' diff --git a/x/XHY.cif b/x/XHY.cif index c3637b861..d6d1a254e 100644 --- a/x/XHY.cif +++ b/x/XHY.cif @@ -7,107 +7,148 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -XHY XHY "4-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzoic acid" NON-POLYMER 38 25 . +XHY XHY "4-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzoic acid" NON-POLYMER 37 25 . data_comp_XHY loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -XHY C10 C CR6 0 0.733 4.104 -8.469 -XHY C13 C CR6 0 -0.116 2.129 -6.660 -XHY C15 C CR16 0 1.487 3.808 -7.328 -XHY C20 C CH2 0 0.162 6.363 -13.142 -XHY C21 C C 0 -1.110 7.203 -13.185 -XHY C24 C CR56 0 2.044 8.169 -13.089 -XHY C01 C CH3 0 2.873 10.642 -15.851 -XHY C02 C CR6 0 2.898 9.883 -14.549 -XHY C03 C CR16 0 3.845 10.214 -13.563 -XHY C04 C CR16 0 3.918 9.547 -12.336 -XHY C05 C CR56 0 2.998 8.533 -12.144 -XHY O06 O O2 0 2.894 7.750 -11.012 -XHY C07 C CR5 0 1.855 6.863 -11.225 -XHY C08 C CSP 0 1.508 5.917 -10.217 -XHY C09 C CSP 0 1.167 5.116 -9.397 -XHY C11 C CR16 0 -0.453 3.393 -8.688 -XHY C12 C CR16 0 -0.870 2.420 -7.796 -XHY C14 C CR16 0 1.068 2.832 -6.435 -XHY C16 C C 0 -0.565 1.085 -5.705 -XHY O17 O OH1 0 -0.688 1.544 -4.454 -XHY O18 O O 0 -0.793 -0.066 -6.045 -XHY C19 C CR5 0 1.303 7.090 -12.498 -XHY O22 O OC -1 -1.711 7.383 -12.111 -XHY O23 O O 0 -1.462 7.654 -14.290 -XHY C25 C CR16 0 1.993 8.855 -14.310 -XHY H1 H H 0 2.287 4.275 -7.164 -XHY H2 H H 0 0.410 6.113 -14.059 -XHY H3 H H 0 -0.021 5.536 -12.644 -XHY H4 H H 0 3.192 11.548 -15.706 -XHY H5 H H 0 1.964 10.671 -16.192 -XHY H6 H H 0 3.446 10.198 -16.497 -XHY H7 H H 0 4.448 10.907 -13.734 -XHY H8 H H 0 4.558 9.776 -11.677 -XHY H9 H H 0 -0.973 3.578 -9.450 -XHY H10 H H 0 -1.670 1.952 -7.958 -XHY H11 H H 0 1.585 2.645 -5.672 -XHY H12 H H 0 0.014 1.696 -3.980 -XHY H14 H H 0 1.353 8.623 -14.963 +XHY C10 C1 C CR6 0 1.282 0.555 3.062 +XHY C13 C2 C CR6 0 2.238 0.514 5.698 +XHY C15 C3 C CR16 0 1.191 -0.600 3.835 +XHY C20 C4 C CH2 0 -0.208 -2.036 -1.211 +XHY C21 C5 C C 0 -1.386 -2.684 -0.479 +XHY C24 C6 C CR56 0 -0.857 -0.066 -2.800 +XHY C01 C7 C CH3 0 -2.165 -0.364 -6.350 +XHY C02 C8 C CR6 0 -1.697 0.211 -5.033 +XHY C03 C9 C CR16 0 -1.666 1.596 -4.846 +XHY C04 C10 C CR16 0 -1.245 2.184 -3.663 +XHY C05 C11 C CR56 0 -0.849 1.318 -2.666 +XHY O06 O1 O O 0 -0.398 1.687 -1.420 +XHY C07 C12 C CR5 0 -0.110 0.504 -0.741 +XHY C08 C13 C CSP 0 0.380 0.557 0.589 +XHY C09 C14 C CSP 0 0.792 0.571 1.714 +XHY C11 C15 C CR16 0 1.858 1.689 3.626 +XHY C12 C16 C CR16 0 2.330 1.672 4.924 +XHY C14 C17 C CR16 0 1.661 -0.622 5.130 +XHY C16 C18 C C 0 2.759 0.491 7.134 +XHY O17 O2 O OC -1 3.275 1.533 7.615 +XHY O18 O3 O O 0 2.661 -0.571 7.804 +XHY C19 C19 C CR5 0 -0.378 -0.588 -1.551 +XHY O22 O4 O OC -1 -2.338 -3.113 -1.172 +XHY O23 O5 O O 0 -1.331 -2.749 0.771 +XHY C25 C20 C CR16 0 -1.287 -0.621 -4.005 +XHY H1 H1 H H 0 0.804 -1.377 3.467 +XHY H2 H2 H H 0 -0.048 -2.540 -2.038 +XHY H3 H3 H H 0 0.593 -2.139 -0.652 +XHY H4 H4 H H 0 -2.831 0.222 -6.748 +XHY H5 H5 H H 0 -2.559 -1.242 -6.205 +XHY H6 H6 H H 0 -1.409 -0.448 -6.955 +XHY H7 H7 H H 0 -1.945 2.150 -5.549 +XHY H8 H8 H H 0 -1.231 3.122 -3.547 +XHY H9 H9 H H 0 1.928 2.480 3.117 +XHY H10 H10 H H 0 2.715 2.451 5.285 +XHY H11 H11 H H 0 1.588 -1.415 5.632 +XHY H14 H14 H H 0 -1.300 -1.557 -4.116 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +XHY C10 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +XHY C13 C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>} +XHY C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +XHY C20 C(C[5a]C[5a,6a]C[5a])(COO)(H)2 +XHY C21 C(CC[5a]HH)(O)2 +XHY C24 C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|C<4>,1|H<1>} +XHY C01 C(C[6a]C[6a]2)(H)3 +XHY C02 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CH3){1|H<1>,2|C<3>} +XHY C03 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|O<2>} +XHY C04 C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|C<4>,3|C<3>} +XHY C05 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>,2|H<1>} +XHY O06 O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>} +XHY C07 C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CC){2|C<3>} +XHY C08 C(C[5a]C[5a]O[5a])(CC[6a]) +XHY C09 C(C[6a]C[6a]2)(CC[5a]) +XHY C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +XHY C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +XHY C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +XHY C16 C(C[6a]C[6a]2)(O)2 +XHY O17 O(CC[6a]O) +XHY O18 O(CC[6a]O) +XHY C19 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCHH){1|H<1>,2|C<3>} +XHY O22 O(CCO) +XHY O23 O(CCO) +XHY C25 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +XHY H1 H(C[6a]C[6a]2) +XHY H2 H(CC[5a]CH) +XHY H3 H(CC[5a]CH) +XHY H4 H(CC[6a]HH) +XHY H5 H(CC[6a]HH) +XHY H6 H(CC[6a]HH) +XHY H7 H(C[6a]C[6a]2) +XHY H8 H(C[6a]C[5a,6a]C[6a]) +XHY H9 H(C[6a]C[6a]2) +XHY H10 H(C[6a]C[6a]2) +XHY H11 H(C[6a]C[6a]2) +XHY H14 H(C[6a]C[5a,6a]C[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -XHY C01 C02 SINGLE n 1.508 0.0100 1.508 0.0100 -XHY C02 C25 DOUBLE y 1.386 0.0100 1.386 0.0100 -XHY C02 C03 SINGLE y 1.388 0.0200 1.388 0.0200 -XHY C24 C25 SINGLE y 1.398 0.0105 1.398 0.0105 -XHY C21 O23 DOUBLE n 1.244 0.0200 1.244 0.0200 -XHY C03 C04 DOUBLE y 1.386 0.0171 1.386 0.0171 -XHY C20 C21 SINGLE n 1.525 0.0126 1.525 0.0126 -XHY C20 C19 SINGLE n 1.498 0.0100 1.498 0.0100 -XHY C24 C19 SINGLE y 1.439 0.0100 1.439 0.0100 -XHY C24 C05 DOUBLE y 1.392 0.0100 1.392 0.0100 -XHY C21 O22 SINGLE n 1.244 0.0200 1.244 0.0200 -XHY C07 C19 DOUBLE y 1.404 0.0200 1.404 0.0200 +XHY C01 C02 SINGLE n 1.509 0.0100 1.509 0.0100 +XHY C02 C25 DOUBLE y 1.384 0.0100 1.384 0.0100 +XHY C02 C03 SINGLE y 1.393 0.0157 1.393 0.0157 +XHY C24 C25 SINGLE y 1.395 0.0100 1.395 0.0100 +XHY C21 O23 DOUBLE n 1.253 0.0138 1.253 0.0138 +XHY C03 C04 DOUBLE y 1.385 0.0151 1.385 0.0151 +XHY C20 C21 SINGLE n 1.531 0.0149 1.531 0.0149 +XHY C20 C19 SINGLE n 1.497 0.0100 1.497 0.0100 +XHY C24 C19 SINGLE y 1.438 0.0108 1.438 0.0108 +XHY C24 C05 DOUBLE y 1.393 0.0100 1.393 0.0100 +XHY C21 O22 SINGLE n 1.253 0.0138 1.253 0.0138 +XHY C07 C19 DOUBLE y 1.385 0.0200 1.385 0.0200 XHY C04 C05 SINGLE y 1.380 0.0100 1.380 0.0100 -XHY C05 O06 SINGLE y 1.378 0.0100 1.378 0.0100 -XHY O06 C07 SINGLE y 1.373 0.0171 1.373 0.0171 -XHY C07 C08 SINGLE n 1.425 0.0114 1.425 0.0114 -XHY C08 C09 TRIPLE n 1.196 0.0144 1.196 0.0144 -XHY C10 C09 SINGLE n 1.440 0.0103 1.440 0.0103 -XHY C10 C11 DOUBLE y 1.396 0.0100 1.396 0.0100 +XHY C05 O06 SINGLE y 1.374 0.0100 1.374 0.0100 +XHY O06 C07 SINGLE y 1.391 0.0106 1.391 0.0106 +XHY C07 C08 SINGLE n 1.418 0.0100 1.418 0.0100 +XHY C08 C09 TRIPLE n 1.198 0.0106 1.198 0.0106 +XHY C10 C09 SINGLE n 1.435 0.0100 1.435 0.0100 +XHY C10 C11 DOUBLE y 1.393 0.0121 1.393 0.0121 XHY C11 C12 SINGLE y 1.381 0.0100 1.381 0.0100 -XHY C10 C15 SINGLE y 1.396 0.0100 1.396 0.0100 -XHY C13 C12 DOUBLE y 1.391 0.0100 1.391 0.0100 -XHY C15 C14 DOUBLE y 1.383 0.0120 1.383 0.0120 -XHY C13 C14 SINGLE y 1.391 0.0100 1.391 0.0100 -XHY C13 C16 SINGLE n 1.485 0.0123 1.485 0.0123 -XHY C16 O18 DOUBLE n 1.221 0.0175 1.221 0.0175 -XHY C16 O17 SINGLE n 1.338 0.0153 1.338 0.0153 -XHY C15 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -XHY C20 H2 SINGLE n 1.089 0.0100 0.982 0.0200 -XHY C20 H3 SINGLE n 1.089 0.0100 0.982 0.0200 -XHY C01 H4 SINGLE n 1.089 0.0100 0.971 0.0135 -XHY C01 H5 SINGLE n 1.089 0.0100 0.971 0.0135 -XHY C01 H6 SINGLE n 1.089 0.0100 0.971 0.0135 -XHY C03 H7 SINGLE n 1.082 0.0130 0.935 0.0103 -XHY C04 H8 SINGLE n 1.082 0.0130 0.946 0.0100 -XHY C11 H9 SINGLE n 1.082 0.0130 0.941 0.0168 -XHY C12 H10 SINGLE n 1.082 0.0130 0.941 0.0168 -XHY C14 H11 SINGLE n 1.082 0.0130 0.941 0.0168 -XHY O17 H12 SINGLE n 0.966 0.0059 0.861 0.0200 -XHY C25 H14 SINGLE n 1.082 0.0130 0.944 0.0100 +XHY C10 C15 SINGLE y 1.393 0.0121 1.393 0.0121 +XHY C13 C12 DOUBLE y 1.392 0.0100 1.392 0.0100 +XHY C15 C14 DOUBLE y 1.378 0.0100 1.378 0.0100 +XHY C13 C14 SINGLE y 1.392 0.0100 1.392 0.0100 +XHY C13 C16 SINGLE n 1.507 0.0165 1.507 0.0165 +XHY C16 O18 DOUBLE n 1.255 0.0175 1.255 0.0175 +XHY C16 O17 SINGLE n 1.255 0.0175 1.255 0.0175 +XHY C15 H1 SINGLE n 1.085 0.0150 0.943 0.0163 +XHY C20 H2 SINGLE n 1.092 0.0100 0.982 0.0200 +XHY C20 H3 SINGLE n 1.092 0.0100 0.982 0.0200 +XHY C01 H4 SINGLE n 1.092 0.0100 0.972 0.0144 +XHY C01 H5 SINGLE n 1.092 0.0100 0.972 0.0144 +XHY C01 H6 SINGLE n 1.092 0.0100 0.972 0.0144 +XHY C03 H7 SINGLE n 1.085 0.0150 0.938 0.0104 +XHY C04 H8 SINGLE n 1.085 0.0150 0.945 0.0109 +XHY C11 H9 SINGLE n 1.085 0.0150 0.943 0.0163 +XHY C12 H10 SINGLE n 1.085 0.0150 0.942 0.0169 +XHY C14 H11 SINGLE n 1.085 0.0150 0.942 0.0169 +XHY C25 H14 SINGLE n 1.085 0.0150 0.943 0.0100 loop_ _chem_comp_angle.comp_id @@ -116,70 +157,69 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -XHY C09 C10 C11 120.753 1.50 -XHY C09 C10 C15 120.753 1.50 -XHY C11 C10 C15 118.494 1.50 -XHY C12 C13 C14 119.107 1.50 -XHY C12 C13 C16 120.446 1.50 -XHY C14 C13 C16 120.446 1.50 -XHY C10 C15 C14 120.715 1.50 -XHY C10 C15 H1 119.694 1.50 -XHY C14 C15 H1 119.591 1.50 -XHY C21 C20 C19 112.079 2.81 -XHY C21 C20 H2 108.731 1.50 -XHY C21 C20 H3 108.731 1.50 -XHY C19 C20 H2 109.346 1.50 -XHY C19 C20 H3 109.346 1.50 -XHY H2 C20 H3 107.797 1.50 -XHY O23 C21 C20 117.315 1.72 -XHY O23 C21 O22 125.371 1.75 -XHY C20 C21 O22 117.315 1.72 -XHY C25 C24 C19 134.202 1.50 -XHY C25 C24 C05 119.122 1.50 -XHY C19 C24 C05 106.676 1.50 -XHY C02 C01 H4 109.472 1.50 -XHY C02 C01 H5 109.472 1.50 -XHY C02 C01 H6 109.472 1.50 -XHY H4 C01 H5 109.348 1.50 -XHY H4 C01 H6 109.348 1.50 -XHY H5 C01 H6 109.348 1.50 -XHY C01 C02 C25 120.744 1.50 -XHY C01 C02 C03 119.995 1.50 -XHY C25 C02 C03 119.262 1.50 -XHY C02 C03 C04 122.369 1.50 -XHY C02 C03 H7 118.809 1.50 -XHY C04 C03 H7 118.822 1.50 -XHY C03 C04 C05 115.953 1.50 -XHY C03 C04 H8 122.057 1.50 -XHY C05 C04 H8 121.991 1.50 -XHY C24 C05 C04 124.167 1.50 -XHY C24 C05 O06 110.785 1.50 -XHY C04 C05 O06 125.048 1.50 -XHY C05 O06 C07 105.977 1.50 -XHY C19 C07 O06 108.687 1.50 -XHY C19 C07 C08 131.171 2.48 -XHY O06 C07 C08 120.142 1.50 -XHY C07 C08 C09 177.268 1.79 -XHY C08 C09 C10 176.888 1.50 -XHY C10 C11 C12 120.715 1.50 -XHY C10 C11 H9 119.694 1.50 -XHY C12 C11 H9 119.591 1.50 -XHY C11 C12 C13 120.484 1.50 -XHY C11 C12 H10 119.685 1.50 -XHY C13 C12 H10 119.831 1.50 -XHY C15 C14 C13 120.484 1.50 -XHY C15 C14 H11 119.685 1.50 -XHY C13 C14 H11 119.831 1.50 -XHY C13 C16 O18 122.734 1.58 -XHY C13 C16 O17 112.737 1.50 -XHY O18 C16 O17 124.530 1.64 -XHY C16 O17 H12 120.000 3.00 -XHY C20 C19 C24 125.124 2.63 -XHY C20 C19 C07 127.001 3.00 -XHY C24 C19 C07 107.875 1.50 -XHY C02 C25 C24 119.128 1.50 -XHY C02 C25 H14 120.327 1.50 -XHY C24 C25 H14 120.545 1.50 +XHY C09 C10 C11 120.706 1.50 +XHY C09 C10 C15 120.706 1.50 +XHY C11 C10 C15 118.588 1.50 +XHY C12 C13 C14 119.318 1.50 +XHY C12 C13 C16 120.341 1.50 +XHY C14 C13 C16 120.341 1.50 +XHY C10 C15 C14 120.674 1.50 +XHY C10 C15 H1 119.707 1.50 +XHY C14 C15 H1 119.618 1.50 +XHY C21 C20 C19 115.773 1.50 +XHY C21 C20 H2 108.334 1.50 +XHY C21 C20 H3 108.334 1.50 +XHY C19 C20 H2 109.136 1.50 +XHY C19 C20 H3 109.136 1.50 +XHY H2 C20 H3 107.898 3.00 +XHY O23 C21 C20 117.724 3.00 +XHY O23 C21 O22 124.544 2.16 +XHY C20 C21 O22 117.716 3.00 +XHY C25 C24 C19 134.612 1.52 +XHY C25 C24 C05 118.715 1.50 +XHY C19 C24 C05 106.673 1.50 +XHY C02 C01 H4 109.548 1.50 +XHY C02 C01 H5 109.548 1.50 +XHY C02 C01 H6 109.548 1.50 +XHY H4 C01 H5 109.334 1.91 +XHY H4 C01 H6 109.334 1.91 +XHY H5 C01 H6 109.334 1.91 +XHY C01 C02 C25 120.711 1.50 +XHY C01 C02 C03 120.114 1.50 +XHY C25 C02 C03 119.175 1.50 +XHY C02 C03 C04 122.513 1.50 +XHY C02 C03 H7 118.709 1.50 +XHY C04 C03 H7 118.778 1.50 +XHY C03 C04 C05 116.060 1.50 +XHY C03 C04 H8 121.971 1.50 +XHY C05 C04 H8 121.969 1.50 +XHY C24 C05 C04 123.997 1.50 +XHY C24 C05 O06 110.915 1.84 +XHY C04 C05 O06 125.088 1.50 +XHY C05 O06 C07 105.641 1.50 +XHY C19 C07 O06 108.716 2.52 +XHY C19 C07 C08 131.640 3.00 +XHY O06 C07 C08 119.644 3.00 +XHY C07 C08 C09 180.000 3.00 +XHY C08 C09 C10 180.000 3.00 +XHY C10 C11 C12 120.674 1.50 +XHY C10 C11 H9 119.707 1.50 +XHY C12 C11 H9 119.618 1.50 +XHY C11 C12 C13 120.373 1.50 +XHY C11 C12 H10 119.720 1.50 +XHY C13 C12 H10 119.907 1.50 +XHY C15 C14 C13 120.373 1.50 +XHY C15 C14 H11 119.720 1.50 +XHY C13 C14 H11 119.907 1.50 +XHY C13 C16 O18 117.818 1.93 +XHY C13 C16 O17 117.818 1.93 +XHY O18 C16 O17 124.364 2.43 +XHY C20 C19 C24 125.072 3.00 +XHY C20 C19 C07 126.873 3.00 +XHY C24 C19 C07 108.055 3.00 +XHY C02 C25 C24 119.540 1.50 +XHY C02 C25 H14 120.333 1.50 +XHY C24 C25 H14 120.126 1.50 loop_ _chem_comp_tor.comp_id @@ -191,71 +231,96 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -XHY other_tor_4 C08 C09 C10 C11 90.000 10.0 1 -XHY const_35 C09 C10 C11 C12 180.000 10.0 2 -XHY const_59 C09 C10 C15 C14 180.000 10.0 2 -XHY const_31 C24 C05 O06 C07 0.000 10.0 2 -XHY const_30 C08 C07 O06 C05 180.000 10.0 2 -XHY other_tor_1 C09 C08 C07 C19 90.000 10.0 1 -XHY const_28 C08 C07 C19 C20 0.000 10.0 2 -XHY other_tor_3 C07 C08 C09 C10 180.000 10.0 1 -XHY const_37 C10 C11 C12 C13 0.000 10.0 2 -XHY sp2_sp2_6 O18 C16 O17 H12 0.000 5.0 2 -XHY const_42 C11 C12 C13 C16 180.000 10.0 2 -XHY const_47 C16 C13 C14 C15 180.000 10.0 2 -XHY sp2_sp2_2 C12 C13 C16 O18 0.000 5.0 2 -XHY const_49 C13 C14 C15 C10 0.000 10.0 2 -XHY sp2_sp3_14 C24 C19 C20 C21 -90.000 10.0 6 -XHY sp2_sp3_8 O23 C21 C20 C19 120.000 10.0 6 -XHY const_53 C04 C05 C24 C25 0.000 10.0 2 -XHY const_24 C20 C19 C24 C25 0.000 10.0 2 -XHY const_sp2_sp2_3 C19 C24 C25 C02 180.000 5.0 2 -XHY sp2_sp3_1 C25 C02 C01 H4 150.000 10.0 6 -XHY const_sp2_sp2_7 C01 C02 C25 C24 180.000 5.0 2 -XHY const_11 C01 C02 C03 C04 180.000 10.0 2 -XHY const_13 C02 C03 C04 C05 0.000 10.0 2 -XHY const_17 C03 C04 C05 C24 0.000 10.0 2 +XHY const_0 C09 C10 C11 C12 180.000 0.0 1 +XHY const_1 C09 C10 C15 C14 180.000 0.0 1 +XHY const_2 C24 C05 O06 C07 0.000 0.0 1 +XHY const_3 C08 C07 O06 C05 180.000 0.0 1 +XHY const_4 C08 C07 C19 C20 0.000 0.0 1 +XHY const_5 C10 C11 C12 C13 0.000 0.0 1 +XHY const_6 C11 C12 C13 C16 180.000 0.0 1 +XHY const_7 C16 C13 C14 C15 180.000 0.0 1 +XHY sp2_sp2_1 C12 C13 C16 O18 180.000 5.0 2 +XHY const_8 C13 C14 C15 C10 0.000 0.0 1 +XHY sp2_sp3_1 C24 C19 C20 C21 -90.000 20.0 6 +XHY sp2_sp3_2 O23 C21 C20 C19 120.000 20.0 6 +XHY const_9 C04 C05 C24 C25 0.000 0.0 1 +XHY const_10 C20 C19 C24 C25 0.000 0.0 1 +XHY const_11 C19 C24 C25 C02 180.000 0.0 1 +XHY sp2_sp3_3 C25 C02 C01 H4 150.000 20.0 6 +XHY const_12 C01 C02 C25 C24 180.000 0.0 1 +XHY const_13 C01 C02 C03 C04 180.000 0.0 1 +XHY const_14 C02 C03 C04 C05 0.000 0.0 1 +XHY const_15 C03 C04 C05 C24 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -XHY plan-1 C01 0.020 -XHY plan-1 C02 0.020 -XHY plan-1 C03 0.020 -XHY plan-1 C04 0.020 -XHY plan-1 C05 0.020 -XHY plan-1 C07 0.020 -XHY plan-1 C08 0.020 -XHY plan-1 C19 0.020 -XHY plan-1 C20 0.020 -XHY plan-1 C24 0.020 -XHY plan-1 C25 0.020 -XHY plan-1 H14 0.020 -XHY plan-1 H7 0.020 -XHY plan-1 H8 0.020 -XHY plan-1 O06 0.020 -XHY plan-2 C09 0.020 -XHY plan-2 C10 0.020 -XHY plan-2 C11 0.020 -XHY plan-2 C12 0.020 -XHY plan-2 C13 0.020 -XHY plan-2 C14 0.020 -XHY plan-2 C15 0.020 -XHY plan-2 C16 0.020 -XHY plan-2 H1 0.020 -XHY plan-2 H10 0.020 -XHY plan-2 H11 0.020 -XHY plan-2 H9 0.020 -XHY plan-3 C20 0.020 -XHY plan-3 C21 0.020 -XHY plan-3 O22 0.020 -XHY plan-3 O23 0.020 -XHY plan-4 C13 0.020 -XHY plan-4 C16 0.020 -XHY plan-4 O17 0.020 -XHY plan-4 O18 0.020 +XHY plan-1 C09 0.020 +XHY plan-1 C10 0.020 +XHY plan-1 C11 0.020 +XHY plan-1 C12 0.020 +XHY plan-1 C13 0.020 +XHY plan-1 C14 0.020 +XHY plan-1 C15 0.020 +XHY plan-1 C16 0.020 +XHY plan-1 H1 0.020 +XHY plan-1 H10 0.020 +XHY plan-1 H11 0.020 +XHY plan-1 H9 0.020 +XHY plan-2 C04 0.020 +XHY plan-2 C05 0.020 +XHY plan-2 C07 0.020 +XHY plan-2 C08 0.020 +XHY plan-2 C19 0.020 +XHY plan-2 C20 0.020 +XHY plan-2 C24 0.020 +XHY plan-2 C25 0.020 +XHY plan-2 O06 0.020 +XHY plan-3 C01 0.020 +XHY plan-3 C02 0.020 +XHY plan-3 C03 0.020 +XHY plan-3 C04 0.020 +XHY plan-3 C05 0.020 +XHY plan-3 C19 0.020 +XHY plan-3 C24 0.020 +XHY plan-3 C25 0.020 +XHY plan-3 H14 0.020 +XHY plan-3 H7 0.020 +XHY plan-3 H8 0.020 +XHY plan-3 O06 0.020 +XHY plan-4 C20 0.020 +XHY plan-4 C21 0.020 +XHY plan-4 O22 0.020 +XHY plan-4 O23 0.020 +XHY plan-5 C13 0.020 +XHY plan-5 C16 0.020 +XHY plan-5 O17 0.020 +XHY plan-5 O18 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +XHY ring-1 C10 YES +XHY ring-1 C13 YES +XHY ring-1 C15 YES +XHY ring-1 C11 YES +XHY ring-1 C12 YES +XHY ring-1 C14 YES +XHY ring-2 C24 YES +XHY ring-2 C05 YES +XHY ring-2 O06 YES +XHY ring-2 C07 YES +XHY ring-2 C19 YES +XHY ring-3 C24 YES +XHY ring-3 C02 YES +XHY ring-3 C03 YES +XHY ring-3 C04 YES +XHY ring-3 C05 YES +XHY ring-3 C25 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -263,20 +328,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -XHY SMILES ACDLabs 12.01 c1(ccc(C(O)=O)cc1)C#Cc2oc3c(c2CC(O)=O)cc(C)cc3 -XHY InChI InChI 1.03 InChI=1S/C20H14O5/c1-12-2-8-17-15(10-12)16(11-19(21)22)18(25-17)9-5-13-3-6-14(7-4-13)20(23)24/h2-4,6-8,10H,11H2,1H3,(H,21,22)(H,23,24) -XHY InChIKey InChI 1.03 ZUPRDSGKERROAH-UHFFFAOYSA-N -XHY SMILES_CANONICAL CACTVS 3.385 Cc1ccc2oc(C#Cc3ccc(cc3)C(O)=O)c(CC(O)=O)c2c1 -XHY SMILES CACTVS 3.385 Cc1ccc2oc(C#Cc3ccc(cc3)C(O)=O)c(CC(O)=O)c2c1 -XHY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cc1ccc2c(c1)c(c(o2)C#Cc3ccc(cc3)C(=O)O)CC(=O)O -XHY SMILES "OpenEye OEToolkits" 2.0.7 Cc1ccc2c(c1)c(c(o2)C#Cc3ccc(cc3)C(=O)O)CC(=O)O +XHY SMILES ACDLabs 12.01 "c1(ccc(C(O)=O)cc1)C#Cc2oc3c(c2CC(O)=O)cc(C)cc3" +XHY InChI InChI 1.03 "InChI=1S/C20H14O5/c1-12-2-8-17-15(10-12)16(11-19(21)22)18(25-17)9-5-13-3-6-14(7-4-13)20(23)24/h2-4,6-8,10H,11H2,1H3,(H,21,22)(H,23,24)" +XHY InChIKey InChI 1.03 ZUPRDSGKERROAH-UHFFFAOYSA-N +XHY SMILES_CANONICAL CACTVS 3.385 "Cc1ccc2oc(C#Cc3ccc(cc3)C(O)=O)c(CC(O)=O)c2c1" +XHY SMILES CACTVS 3.385 "Cc1ccc2oc(C#Cc3ccc(cc3)C(O)=O)c(CC(O)=O)c2c1" +XHY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)c(c(o2)C#Cc3ccc(cc3)C(=O)O)CC(=O)O" +XHY SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)c(c(o2)C#Cc3ccc(cc3)C(=O)O)CC(=O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -XHY acedrg 243 "dictionary generator" -XHY acedrg_database 11 "data source" -XHY rdkit 2017.03.2 "Chemoinformatics tool" -XHY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +XHY acedrg 326 "dictionary generator" +XHY acedrg_database 12 "data source" +XHY rdkit 2023.03.3 "Chemoinformatics tool" +XHY servalcat 0.4.120 'optimization tool' diff --git a/x/XI1.cif b/x/XI1.cif index 17d6a4d5c..f14695f2b 100644 --- a/x/XI1.cif +++ b/x/XI1.cif @@ -7,106 +7,150 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -XI1 XI1 N-[4-(3-chloranyl-4-cyano-phenoxy)cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide NON-POLYMER 38 24 . +XI1 XI1 "N-[4-(3-chloranyl-4-cyano-phenoxy)cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide" NON-POLYMER 38 24 . data_comp_XI1 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -XI1 F1 F F 0 73.050 -2.992 -3.589 -XI1 C2 C CT 0 73.880 -3.546 -2.720 -XI1 F3 F F 0 73.909 -4.848 -2.948 -XI1 F4 F F 0 75.091 -3.061 -2.938 -XI1 S5 S S3 0 73.349 -3.205 -1.023 -XI1 O6 O O 0 71.983 -3.629 -0.925 -XI1 O7 O O 0 74.341 -3.775 -0.158 -XI1 N8 N NT1 0 73.388 -1.566 -0.819 -XI1 C9 C CH1 0 72.266 -0.697 -1.208 -XI1 C11 C CH2 0 71.315 -0.520 -0.049 -XI1 C12 C CH2 0 70.157 0.413 -0.421 -XI1 C13 C CH1 0 70.675 1.748 -0.911 -XI1 C15 C CH2 0 71.630 1.577 -2.072 -XI1 C16 C CH2 0 72.782 0.634 -1.700 -XI1 O17 O O2 0 69.497 2.538 -1.336 -XI1 C18 C CR6 0 69.531 3.856 -1.709 -XI1 C19 C CR16 0 70.547 4.738 -1.346 -XI1 C20 C CR16 0 70.494 6.055 -1.764 -XI1 C21 C CR6 0 69.427 6.506 -2.541 -XI1 C22 C CSP 0 69.393 7.888 -2.966 -XI1 N23 N NSP 0 69.375 8.997 -3.265 -XI1 C24 C CR6 0 68.407 5.618 -2.898 -XI1 CL25 CL CL 0 67.053 6.123 -3.865 -XI1 C26 C CR16 0 68.460 4.298 -2.480 -XI1 H8 H H 0 73.826 -1.333 -0.089 -XI1 H9 H H 0 71.776 -1.128 -1.946 -XI1 H111 H H 0 70.958 -1.402 0.217 -XI1 H112 H H 0 71.807 -0.146 0.722 -XI1 H121 H H 0 69.581 0.556 0.364 -XI1 H122 H H 0 69.612 -0.002 -1.128 -XI1 H13 H H 0 71.141 2.214 -0.161 -XI1 H151 H H 0 71.993 2.454 -2.329 -XI1 H152 H H 0 71.140 1.212 -2.844 -XI1 H161 H H 0 73.358 0.489 -2.489 -XI1 H162 H H 0 73.334 1.050 -0.994 -XI1 H19 H H 0 71.272 4.445 -0.822 -XI1 H20 H H 0 71.184 6.648 -1.520 -XI1 H26 H H 0 67.777 3.701 -2.719 +XI1 F1 F1 F F 0 72.899 -3.238 -3.428 +XI1 C2 C2 C CT 0 73.829 -3.633 -2.566 +XI1 F3 F3 F F 0 74.079 -4.917 -2.792 +XI1 F4 F4 F F 0 74.940 -2.949 -2.816 +XI1 S5 S5 S S3 0 73.295 -3.379 -0.894 +XI1 O6 O6 O O 0 71.961 -3.907 -0.831 +XI1 O7 O7 O O 0 74.325 -3.964 -0.083 +XI1 N8 N8 N N31 0 73.235 -1.764 -0.544 +XI1 C9 C9 C CH1 0 72.238 -0.837 -1.120 +XI1 C11 C11 C CH2 0 71.206 -0.521 -0.042 +XI1 C12 C12 C CH2 0 70.151 0.497 -0.518 +XI1 C13 C13 C CH1 0 70.794 1.749 -1.083 +XI1 C15 C15 C CH2 0 71.806 1.443 -2.172 +XI1 C16 C16 C CH2 0 72.865 0.429 -1.701 +XI1 O17 O17 O O 0 69.723 2.599 -1.683 +XI1 C18 C18 C CR6 0 69.665 3.940 -1.875 +XI1 C19 C19 C CR16 0 70.636 4.866 -1.513 +XI1 C20 C20 C CR16 0 70.443 6.206 -1.778 +XI1 C21 C21 C CR6 0 69.284 6.639 -2.409 +XI1 C22 C22 C CSP 0 69.096 8.046 -2.680 +XI1 N23 N23 N NSP 0 68.947 9.159 -2.895 +XI1 C24 C24 C CR6 0 68.315 5.704 -2.773 +XI1 CL25 CL25 CL CL 0 66.845 6.180 -3.565 +XI1 C26 C26 C CR16 0 68.508 4.363 -2.508 +XI1 H8 H8 H H 0 74.030 -1.450 -0.345 +XI1 H9 H9 H H 0 71.778 -1.311 -1.852 +XI1 H111 H111 H H 0 71.667 -0.169 0.752 +XI1 H112 H112 H H 0 70.756 -1.355 0.221 +XI1 H121 H121 H H 0 69.572 0.745 0.235 +XI1 H122 H122 H H 0 69.581 0.086 -1.205 +XI1 H13 H13 H H 0 71.246 2.249 -0.343 +XI1 H151 H151 H H 0 72.248 2.277 -2.443 +XI1 H152 H152 H H 0 71.337 1.090 -2.960 +XI1 H161 H161 H H 0 73.438 0.180 -2.461 +XI1 H162 H162 H H 0 73.440 0.846 -1.019 +XI1 H19 H19 H H 0 71.427 4.588 -1.084 +XI1 H20 H20 H H 0 71.106 6.828 -1.526 +XI1 H26 H26 H H 0 67.855 3.737 -2.754 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +XI1 F1 F(CFFS) +XI1 C2 C(SNOO)(F)3 +XI1 F3 F(CFFS) +XI1 F4 F(CFFS) +XI1 S5 S(NC[6]H)(CF3)(O)2 +XI1 O6 O(SCNO) +XI1 O7 O(SCNO) +XI1 N8 N(C[6]C[6]2H)(SCOO)(H) +XI1 C9 C[6](C[6]C[6]HH)2(NHS)(H){1|C<4>,4|H<1>} +XI1 C11 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|O<2>,3|H<1>} +XI1 C12 C[6](C[6]C[6]HH)(C[6]C[6]HO)(H)2{1|C<4>,1|N<3>,3|H<1>} +XI1 C13 C[6](C[6]C[6]HH)2(OC[6a])(H){1|C<4>,4|H<1>} +XI1 C15 C[6](C[6]C[6]HH)(C[6]C[6]HO)(H)2{1|C<4>,1|N<3>,3|H<1>} +XI1 C16 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|O<2>,3|H<1>} +XI1 O17 O(C[6a]C[6a]2)(C[6]C[6]2H) +XI1 C18 C[6a](C[6a]C[6a]H)2(OC[6]){1|Cl<1>,1|C<3>,1|H<1>} +XI1 C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +XI1 C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|O<2>} +XI1 C21 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +XI1 C22 C(C[6a]C[6a]2)(N) +XI1 N23 N(CC[6a]) +XI1 C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(Cl){1|C<3>,1|H<1>,1|O<2>} +XI1 CL25 Cl(C[6a]C[6a]2) +XI1 C26 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +XI1 H8 H(NC[6]S) +XI1 H9 H(C[6]C[6]2N) +XI1 H111 H(C[6]C[6]2H) +XI1 H112 H(C[6]C[6]2H) +XI1 H121 H(C[6]C[6]2H) +XI1 H122 H(C[6]C[6]2H) +XI1 H13 H(C[6]C[6]2O) +XI1 H151 H(C[6]C[6]2H) +XI1 H152 H(C[6]C[6]2H) +XI1 H161 H(C[6]C[6]2H) +XI1 H162 H(C[6]C[6]2H) +XI1 H19 H(C[6a]C[6a]2) +XI1 H20 H(C[6a]C[6a]2) +XI1 H26 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -XI1 F1 C2 SINGLE n 1.323 0.0108 1.323 0.0108 -XI1 C2 F3 SINGLE n 1.323 0.0108 1.323 0.0108 -XI1 C2 F4 SINGLE n 1.323 0.0108 1.323 0.0108 -XI1 C2 S5 SINGLE n 1.810 0.0200 1.810 0.0200 -XI1 S5 O6 DOUBLE n 1.434 0.0100 1.434 0.0100 -XI1 S5 O7 DOUBLE n 1.434 0.0100 1.434 0.0100 -XI1 S5 N8 SINGLE n 1.649 0.0200 1.649 0.0200 -XI1 N8 C9 SINGLE n 1.471 0.0102 1.471 0.0102 -XI1 C9 C11 SINGLE n 1.506 0.0139 1.506 0.0139 -XI1 C9 C16 SINGLE n 1.506 0.0139 1.506 0.0139 -XI1 C11 C12 SINGLE n 1.532 0.0104 1.532 0.0104 -XI1 C12 C13 SINGLE n 1.512 0.0100 1.512 0.0100 -XI1 C13 C15 SINGLE n 1.512 0.0100 1.512 0.0100 -XI1 C13 O17 SINGLE n 1.471 0.0193 1.471 0.0193 -XI1 C15 C16 SINGLE n 1.532 0.0104 1.532 0.0104 -XI1 O17 C18 SINGLE n 1.362 0.0148 1.362 0.0148 -XI1 C18 C19 DOUBLE y 1.385 0.0110 1.385 0.0110 -XI1 C18 C26 SINGLE y 1.387 0.0100 1.387 0.0100 -XI1 C19 C20 SINGLE y 1.379 0.0100 1.379 0.0100 -XI1 C20 C21 DOUBLE y 1.392 0.0100 1.392 0.0100 -XI1 C21 C22 SINGLE n 1.446 0.0100 1.446 0.0100 -XI1 C21 C24 SINGLE y 1.396 0.0100 1.396 0.0100 -XI1 C22 N23 TRIPLE n 1.149 0.0200 1.149 0.0200 -XI1 C24 CL25 SINGLE n 1.738 0.0100 1.738 0.0100 -XI1 C24 C26 DOUBLE y 1.380 0.0128 1.380 0.0128 -XI1 N8 H8 SINGLE n 1.036 0.0160 0.882 0.0200 -XI1 C9 H9 SINGLE n 1.089 0.0100 0.985 0.0100 -XI1 C11 H111 SINGLE n 1.089 0.0100 0.988 0.0140 -XI1 C11 H112 SINGLE n 1.089 0.0100 0.988 0.0140 -XI1 C12 H121 SINGLE n 1.089 0.0100 0.984 0.0118 -XI1 C12 H122 SINGLE n 1.089 0.0100 0.984 0.0118 -XI1 C13 H13 SINGLE n 1.089 0.0100 0.998 0.0100 -XI1 C15 H151 SINGLE n 1.089 0.0100 0.984 0.0118 -XI1 C15 H152 SINGLE n 1.089 0.0100 0.984 0.0118 -XI1 C16 H161 SINGLE n 1.089 0.0100 0.988 0.0140 -XI1 C16 H162 SINGLE n 1.089 0.0100 0.988 0.0140 -XI1 C19 H19 SINGLE n 1.082 0.0130 0.942 0.0129 -XI1 C20 H20 SINGLE n 1.082 0.0130 0.941 0.0168 -XI1 C26 H26 SINGLE n 1.082 0.0130 0.938 0.0102 +XI1 F1 C2 SINGLE n 1.328 0.0195 1.328 0.0195 +XI1 C2 F3 SINGLE n 1.328 0.0195 1.328 0.0195 +XI1 C2 F4 SINGLE n 1.328 0.0195 1.328 0.0195 +XI1 C2 S5 SINGLE n 1.773 0.0200 1.773 0.0200 +XI1 S5 O6 DOUBLE n 1.435 0.0100 1.435 0.0100 +XI1 S5 O7 DOUBLE n 1.435 0.0100 1.435 0.0100 +XI1 S5 N8 SINGLE n 1.644 0.0200 1.644 0.0200 +XI1 N8 C9 SINGLE n 1.473 0.0119 1.473 0.0119 +XI1 C9 C11 SINGLE n 1.513 0.0128 1.513 0.0128 +XI1 C9 C16 SINGLE n 1.513 0.0128 1.513 0.0128 +XI1 C11 C12 SINGLE n 1.533 0.0104 1.533 0.0104 +XI1 C12 C13 SINGLE n 1.511 0.0100 1.511 0.0100 +XI1 C13 C15 SINGLE n 1.511 0.0100 1.511 0.0100 +XI1 C13 O17 SINGLE n 1.479 0.0181 1.479 0.0181 +XI1 C15 C16 SINGLE n 1.533 0.0104 1.533 0.0104 +XI1 O17 C18 SINGLE n 1.349 0.0100 1.349 0.0100 +XI1 C18 C19 DOUBLE y 1.384 0.0100 1.384 0.0100 +XI1 C18 C26 SINGLE y 1.382 0.0143 1.382 0.0143 +XI1 C19 C20 SINGLE y 1.379 0.0100 1.379 0.0100 +XI1 C20 C21 DOUBLE y 1.391 0.0111 1.391 0.0111 +XI1 C21 C22 SINGLE n 1.445 0.0100 1.445 0.0100 +XI1 C21 C24 SINGLE y 1.396 0.0100 1.396 0.0100 +XI1 C22 N23 TRIPLE n 1.143 0.0104 1.143 0.0104 +XI1 C24 CL25 SINGLE n 1.737 0.0100 1.737 0.0100 +XI1 C24 C26 DOUBLE y 1.381 0.0135 1.381 0.0135 +XI1 N8 H8 SINGLE n 1.018 0.0520 0.874 0.0200 +XI1 C9 H9 SINGLE n 1.092 0.0100 0.986 0.0100 +XI1 C11 H111 SINGLE n 1.092 0.0100 0.984 0.0109 +XI1 C11 H112 SINGLE n 1.092 0.0100 0.984 0.0109 +XI1 C12 H121 SINGLE n 1.092 0.0100 0.982 0.0120 +XI1 C12 H122 SINGLE n 1.092 0.0100 0.982 0.0120 +XI1 C13 H13 SINGLE n 1.092 0.0100 1.000 0.0100 +XI1 C15 H151 SINGLE n 1.092 0.0100 0.982 0.0120 +XI1 C15 H152 SINGLE n 1.092 0.0100 0.982 0.0120 +XI1 C16 H161 SINGLE n 1.092 0.0100 0.984 0.0109 +XI1 C16 H162 SINGLE n 1.092 0.0100 0.984 0.0109 +XI1 C19 H19 SINGLE n 1.085 0.0150 0.943 0.0166 +XI1 C20 H20 SINGLE n 1.085 0.0150 0.943 0.0163 +XI1 C26 H26 SINGLE n 1.085 0.0150 0.937 0.0104 loop_ _chem_comp_angle.comp_id @@ -115,77 +159,77 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -XI1 F1 C2 F3 108.248 1.50 -XI1 F1 C2 F4 108.248 1.50 -XI1 F1 C2 S5 110.760 1.50 -XI1 F3 C2 F4 108.248 1.50 -XI1 F3 C2 S5 110.760 1.50 -XI1 F4 C2 S5 110.760 1.50 -XI1 C2 S5 O6 105.754 1.50 -XI1 C2 S5 O7 105.754 1.50 -XI1 C2 S5 N8 106.340 1.53 -XI1 O6 S5 O7 119.208 1.50 -XI1 O6 S5 N8 106.706 1.66 -XI1 O7 S5 N8 106.706 1.66 -XI1 S5 N8 C9 121.397 3.00 -XI1 S5 N8 H8 112.300 3.00 -XI1 C9 N8 H8 116.424 2.68 -XI1 N8 C9 C11 110.281 1.98 -XI1 N8 C9 C16 110.281 1.98 -XI1 N8 C9 H9 108.471 1.50 -XI1 C11 C9 C16 110.806 1.50 -XI1 C11 C9 H9 108.106 1.50 -XI1 C16 C9 H9 108.106 1.50 -XI1 C9 C11 C12 111.008 1.50 -XI1 C9 C11 H111 109.407 1.50 -XI1 C9 C11 H112 109.407 1.50 -XI1 C12 C11 H111 109.720 1.50 -XI1 C12 C11 H112 109.720 1.50 -XI1 H111 C11 H112 108.076 1.50 -XI1 C11 C12 C13 110.983 1.50 -XI1 C11 C12 H121 109.824 1.50 -XI1 C11 C12 H122 109.824 1.50 -XI1 C13 C12 H121 109.400 1.50 -XI1 C13 C12 H122 109.400 1.50 -XI1 H121 C12 H122 108.174 1.50 -XI1 C12 C13 C15 111.626 1.50 -XI1 C12 C13 O17 108.239 2.57 -XI1 C12 C13 H13 109.630 1.50 -XI1 C15 C13 O17 108.239 2.57 -XI1 C15 C13 H13 109.630 1.50 -XI1 O17 C13 H13 109.688 1.50 -XI1 C13 C15 C16 110.983 1.50 -XI1 C13 C15 H151 109.400 1.50 -XI1 C13 C15 H152 109.400 1.50 -XI1 C16 C15 H151 109.824 1.50 -XI1 C16 C15 H152 109.824 1.50 -XI1 H151 C15 H152 108.174 1.50 -XI1 C9 C16 C15 111.008 1.50 -XI1 C9 C16 H161 109.407 1.50 -XI1 C9 C16 H162 109.407 1.50 -XI1 C15 C16 H161 109.720 1.50 -XI1 C15 C16 H162 109.720 1.50 -XI1 H161 C16 H162 108.076 1.50 -XI1 C13 O17 C18 118.328 2.49 -XI1 O17 C18 C19 119.360 3.00 -XI1 O17 C18 C26 120.255 3.00 -XI1 C19 C18 C26 120.385 1.50 -XI1 C18 C19 C20 119.409 1.50 -XI1 C18 C19 H19 120.433 1.50 -XI1 C20 C19 H19 120.158 1.50 -XI1 C19 C20 C21 120.144 1.50 -XI1 C19 C20 H20 119.667 1.50 -XI1 C21 C20 H20 120.189 1.50 -XI1 C20 C21 C22 119.349 1.50 -XI1 C20 C21 C24 120.191 1.50 -XI1 C22 C21 C24 120.460 1.50 -XI1 C21 C22 N23 177.968 1.50 -XI1 C21 C24 CL25 121.319 1.50 -XI1 C21 C24 C26 120.262 1.50 -XI1 CL25 C24 C26 118.419 1.50 -XI1 C18 C26 C24 119.609 1.50 -XI1 C18 C26 H26 120.103 1.50 -XI1 C24 C26 H26 120.288 1.50 +XI1 F1 C2 F3 108.266 2.34 +XI1 F1 C2 F4 108.266 2.34 +XI1 F1 C2 S5 110.949 1.75 +XI1 F3 C2 F4 108.266 2.34 +XI1 F3 C2 S5 110.949 1.75 +XI1 F4 C2 S5 110.949 1.75 +XI1 C2 S5 O6 103.011 2.64 +XI1 C2 S5 O7 103.011 2.64 +XI1 C2 S5 N8 106.714 3.00 +XI1 O6 S5 O7 119.204 1.60 +XI1 O6 S5 N8 107.409 1.50 +XI1 O7 S5 N8 107.409 1.50 +XI1 S5 N8 C9 121.224 3.00 +XI1 S5 N8 H8 112.053 3.00 +XI1 C9 N8 H8 116.255 3.00 +XI1 N8 C9 C11 110.755 3.00 +XI1 N8 C9 C16 110.755 3.00 +XI1 N8 C9 H9 107.953 1.50 +XI1 C11 C9 C16 110.784 1.50 +XI1 C11 C9 H9 108.228 1.50 +XI1 C16 C9 H9 108.228 1.50 +XI1 C9 C11 C12 111.082 1.50 +XI1 C9 C11 H111 109.407 1.50 +XI1 C9 C11 H112 109.407 1.50 +XI1 C12 C11 H111 109.791 1.50 +XI1 C12 C11 H112 109.791 1.50 +XI1 H111 C11 H112 108.064 1.50 +XI1 C11 C12 C13 110.902 1.50 +XI1 C11 C12 H121 109.894 1.50 +XI1 C11 C12 H122 109.894 1.50 +XI1 C13 C12 H121 109.474 1.50 +XI1 C13 C12 H122 109.474 1.50 +XI1 H121 C12 H122 108.159 1.99 +XI1 C12 C13 C15 111.930 1.50 +XI1 C12 C13 O17 107.979 3.00 +XI1 C12 C13 H13 109.643 1.50 +XI1 C15 C13 O17 107.979 3.00 +XI1 C15 C13 H13 109.643 1.50 +XI1 O17 C13 H13 109.974 1.50 +XI1 C13 C15 C16 110.902 1.50 +XI1 C13 C15 H151 109.474 1.50 +XI1 C13 C15 H152 109.474 1.50 +XI1 C16 C15 H151 109.894 1.50 +XI1 C16 C15 H152 109.894 1.50 +XI1 H151 C15 H152 108.159 1.99 +XI1 C9 C16 C15 111.082 1.50 +XI1 C9 C16 H161 109.407 1.50 +XI1 C9 C16 H162 109.407 1.50 +XI1 C15 C16 H161 109.791 1.50 +XI1 C15 C16 H162 109.791 1.50 +XI1 H161 C16 H162 108.064 1.50 +XI1 C13 O17 C18 118.797 3.00 +XI1 O17 C18 C19 119.858 3.00 +XI1 O17 C18 C26 119.686 3.00 +XI1 C19 C18 C26 120.456 1.50 +XI1 C18 C19 C20 119.596 1.50 +XI1 C18 C19 H19 120.335 1.50 +XI1 C20 C19 H19 120.070 1.50 +XI1 C19 C20 C21 120.383 1.50 +XI1 C19 C20 H20 119.512 1.50 +XI1 C21 C20 H20 120.105 1.50 +XI1 C20 C21 C22 119.720 1.50 +XI1 C20 C21 C24 119.576 1.50 +XI1 C22 C21 C24 120.704 1.50 +XI1 C21 C22 N23 180.000 3.00 +XI1 C21 C24 CL25 121.563 1.50 +XI1 C21 C24 C26 120.332 1.61 +XI1 CL25 C24 C26 118.105 1.93 +XI1 C18 C26 C24 119.657 1.50 +XI1 C18 C26 H26 120.077 1.50 +XI1 C24 C26 H26 120.266 1.50 loop_ _chem_comp_tor.comp_id @@ -197,24 +241,23 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -XI1 sp3_sp3_21 C11 C12 C13 O17 -60.000 10.0 3 -XI1 sp3_sp3_31 O17 C13 C15 C16 180.000 10.0 3 -XI1 sp3_sp3_76 C12 C13 O17 C18 180.000 10.0 3 -XI1 sp3_sp3_37 C13 C15 C16 C9 60.000 10.0 3 -XI1 sp2_sp2_1 C19 C18 O17 C13 180.000 5.0 2 -XI1 const_sp2_sp2_3 O17 C18 C19 C20 180.000 5.0 2 -XI1 const_23 O17 C18 C26 C24 180.000 10.0 2 -XI1 const_sp2_sp2_5 C18 C19 C20 C21 0.000 5.0 2 -XI1 const_10 C19 C20 C21 C22 180.000 10.0 2 -XI1 other_tor_1 N23 C22 C21 C20 90.000 10.0 1 -XI1 const_16 C22 C21 C24 CL25 0.000 10.0 2 -XI1 sp3_sp3_49 F1 C2 S5 O6 60.000 10.0 3 -XI1 const_19 CL25 C24 C26 C18 180.000 10.0 2 -XI1 sp3_sp3_60 C9 N8 S5 C2 -60.000 10.0 3 -XI1 sp3_sp3_63 C11 C9 N8 S5 60.000 10.0 3 -XI1 sp3_sp3_68 C15 C16 C9 N8 -60.000 10.0 3 -XI1 sp3_sp3_3 C12 C11 C9 N8 -60.000 10.0 3 -XI1 sp3_sp3_10 C9 C11 C12 C13 -60.000 10.0 3 +XI1 sp3_sp3_1 C11 C12 C13 O17 -60.000 10.0 3 +XI1 sp3_sp3_2 O17 C13 C15 C16 180.000 10.0 3 +XI1 sp2_sp3_1 C12 C13 O17 C18 180.000 20.0 3 +XI1 sp3_sp3_3 C13 C15 C16 C9 60.000 10.0 3 +XI1 sp2_sp2_1 C19 C18 O17 C13 180.000 5.0 2 +XI1 const_0 O17 C18 C19 C20 180.000 0.0 1 +XI1 const_1 O17 C18 C26 C24 180.000 0.0 1 +XI1 const_2 C18 C19 C20 C21 0.000 0.0 1 +XI1 const_3 C19 C20 C21 C22 180.000 0.0 1 +XI1 const_4 C22 C21 C24 CL25 0.000 0.0 1 +XI1 sp3_sp3_4 F1 C2 S5 O6 60.000 10.0 3 +XI1 const_5 CL25 C24 C26 C18 180.000 0.0 1 +XI1 sp3_sp3_5 C9 N8 S5 C2 -60.000 10.0 3 +XI1 sp3_sp3_6 C11 C9 N8 S5 60.000 10.0 3 +XI1 sp3_sp3_7 C15 C16 C9 N8 -60.000 10.0 3 +XI1 sp3_sp3_8 C12 C11 C9 N8 -60.000 10.0 3 +XI1 sp3_sp3_9 C9 C11 C12 C13 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -224,29 +267,47 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -XI1 chir_1 C2 S5 F1 F3 both -XI1 chir_2 S5 O6 O7 N8 both -XI1 chir_3 C9 N8 C11 C16 both +XI1 chir_1 C2 S5 F1 F3 both +XI1 chir_2 S5 O6 O7 N8 both +XI1 chir_3 C9 N8 C11 C16 both XI1 chir_4 C13 O17 C12 C15 both -XI1 chir_5 N8 S5 C9 H8 both +XI1 chir_5 N8 S5 C9 H8 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -XI1 plan-1 C18 0.020 -XI1 plan-1 C19 0.020 -XI1 plan-1 C20 0.020 -XI1 plan-1 C21 0.020 -XI1 plan-1 C22 0.020 -XI1 plan-1 C24 0.020 -XI1 plan-1 C26 0.020 +XI1 plan-1 C18 0.020 +XI1 plan-1 C19 0.020 +XI1 plan-1 C20 0.020 +XI1 plan-1 C21 0.020 +XI1 plan-1 C22 0.020 +XI1 plan-1 C24 0.020 +XI1 plan-1 C26 0.020 XI1 plan-1 CL25 0.020 -XI1 plan-1 H19 0.020 -XI1 plan-1 H20 0.020 -XI1 plan-1 H26 0.020 -XI1 plan-1 O17 0.020 +XI1 plan-1 H19 0.020 +XI1 plan-1 H20 0.020 +XI1 plan-1 H26 0.020 +XI1 plan-1 O17 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +XI1 ring-1 C9 NO +XI1 ring-1 C11 NO +XI1 ring-1 C12 NO +XI1 ring-1 C13 NO +XI1 ring-1 C15 NO +XI1 ring-1 C16 NO +XI1 ring-2 C18 YES +XI1 ring-2 C19 YES +XI1 ring-2 C20 YES +XI1 ring-2 C21 YES +XI1 ring-2 C24 YES +XI1 ring-2 C26 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -254,19 +315,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -XI1 InChI InChI 1.03 InChI=1S/C14H14ClF3N2O3S/c15-13-7-12(4-1-9(13)8-19)23-11-5-2-10(3-6-11)20-24(21,22)14(16,17)18/h1,4,7,10-11,20H,2-3,5-6H2/t10-,11- -XI1 InChIKey InChI 1.03 AMFHXCAGSKYZAM-XYPYZODXSA-N -XI1 SMILES_CANONICAL CACTVS 3.385 FC(F)(F)[S](=O)(=O)N[C@H]1CC[C@@H](CC1)Oc2ccc(C#N)c(Cl)c2 -XI1 SMILES CACTVS 3.385 FC(F)(F)[S](=O)(=O)N[CH]1CC[CH](CC1)Oc2ccc(C#N)c(Cl)c2 -XI1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(c(cc1OC2CCC(CC2)NS(=O)(=O)C(F)(F)F)Cl)C#N -XI1 SMILES "OpenEye OEToolkits" 1.7.6 c1cc(c(cc1OC2CCC(CC2)NS(=O)(=O)C(F)(F)F)Cl)C#N +XI1 InChI InChI 1.03 "InChI=1S/C14H14ClF3N2O3S/c15-13-7-12(4-1-9(13)8-19)23-11-5-2-10(3-6-11)20-24(21,22)14(16,17)18/h1,4,7,10-11,20H,2-3,5-6H2/t10-,11-" +XI1 InChIKey InChI 1.03 AMFHXCAGSKYZAM-XYPYZODXSA-N +XI1 SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)[S](=O)(=O)N[C@H]1CC[C@@H](CC1)Oc2ccc(C#N)c(Cl)c2" +XI1 SMILES CACTVS 3.385 "FC(F)(F)[S](=O)(=O)N[CH]1CC[CH](CC1)Oc2ccc(C#N)c(Cl)c2" +XI1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1OC2CCC(CC2)NS(=O)(=O)C(F)(F)F)Cl)C#N" +XI1 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1OC2CCC(CC2)NS(=O)(=O)C(F)(F)F)Cl)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -XI1 acedrg 243 "dictionary generator" -XI1 acedrg_database 11 "data source" -XI1 rdkit 2017.03.2 "Chemoinformatics tool" -XI1 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +XI1 acedrg 326 "dictionary generator" +XI1 acedrg_database 12 "data source" +XI1 rdkit 2023.03.3 "Chemoinformatics tool" +XI1 servalcat 0.4.120 'optimization tool' diff --git a/x/XIH.cif b/x/XIH.cif index 6b71e489d..bd1c5a542 100644 --- a/x/XIH.cif +++ b/x/XIH.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,136 +7,195 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -XIH XIH 2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1,3-DIMETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL}METHYL)BENZONITRILE NON-POLYMER 52 29 . -# +XIH XIH "2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1,3-DIMETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL}METHYL)BENZONITRILE" NON-POLYMER 52 29 . + data_comp_XIH -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -XIH C5 C CR56 0 17.007 40.417 -80.231 -XIH C6 C CR56 0 17.097 39.966 -78.934 -XIH C8 C CR5 0 15.139 39.401 -79.602 -XIH C10 C CH2 0 12.899 39.190 -78.533 -XIH C13 C CH1 0 12.857 36.643 -79.947 -XIH C15 C CH2 0 13.282 37.969 -80.609 -XIH C17 C CH2 0 15.177 40.326 -82.004 -XIH C20 C CR16 0 16.387 39.865 -85.577 -XIH C21 C CR16 0 17.009 38.631 -85.543 -XIH C22 C CR16 0 17.058 37.912 -84.369 -XIH C24 C CSP 0 16.571 37.610 -82.007 -XIH C28 C CR6 0 19.320 40.806 -78.718 -XIH C C CH3 0 20.376 41.956 -80.622 -XIH N N NR6 0 19.208 41.252 -80.051 -XIH C3 C CR6 0 18.074 41.101 -80.883 -XIH O O O 0 18.061 41.530 -82.033 -XIH N7 N NRD5 0 15.957 39.345 -78.541 -XIH N9 N NR6 0 13.848 38.881 -79.609 -XIH C11 C CH2 0 12.490 37.921 -77.808 -XIH C12 C CH2 0 11.909 36.890 -78.774 -XIH N14 N NT2 0 12.244 35.729 -80.922 -XIH N16 N NT 0 15.743 40.042 -80.682 -XIH C18 C CR6 0 15.845 39.692 -83.212 -XIH C19 C CR16 0 15.810 40.384 -84.426 -XIH C23 C CR6 0 16.484 38.415 -83.198 -XIH N25 N NSP 0 16.643 36.937 -81.079 -XIH N26 N NR6 0 18.230 40.154 -78.170 -XIH C27 C CH3 0 18.280 39.653 -76.788 -XIH O29 O O 0 20.345 40.989 -78.072 -XIH H101 H H 0 13.305 39.811 -77.902 -XIH H102 H H 0 12.111 39.619 -78.910 -XIH H13 H H 0 13.668 36.206 -79.588 -XIH H151 H H 0 12.501 38.388 -81.029 -XIH H152 H H 0 13.941 37.790 -81.307 -XIH H171 H H 0 15.199 41.297 -82.133 -XIH H172 H H 0 14.237 40.060 -82.012 -XIH H20 H H 0 16.356 40.356 -86.383 -XIH H21 H H 0 17.402 38.280 -86.326 -XIH H22 H H 0 17.485 37.073 -84.357 -XIH H1 H H 0 20.462 41.749 -81.566 -XIH H2 H H 0 21.192 41.680 -80.177 -XIH H3 H H 0 20.260 42.914 -80.513 -XIH H111 H H 0 11.818 38.140 -77.119 -XIH H112 H H 0 13.277 37.536 -77.353 -XIH H121 H H 0 11.753 36.041 -78.297 -XIH H122 H H 0 11.042 37.212 -79.118 -XIH H141 H H 0 11.994 34.977 -80.521 -XIH H142 H H 0 11.528 36.110 -81.287 -XIH H19 H H 0 15.389 41.227 -84.463 -XIH H271 H H 0 18.976 40.104 -76.289 -XIH H272 H H 0 18.459 38.701 -76.798 -XIH H273 H H 0 17.429 39.814 -76.354 +XIH C5 C5 C CR56 0 16.990 40.391 -80.312 +XIH C6 C6 C CR56 0 17.037 39.943 -79.016 +XIH C8 C8 C CR5 0 15.057 39.408 -79.726 +XIH C10 C10 C CH2 0 12.948 39.124 -78.373 +XIH C13 C13 C CH1 0 12.786 36.626 -79.942 +XIH C15 C15 C CH2 0 13.083 38.018 -80.573 +XIH C17 C17 C CH2 0 15.187 40.377 -82.114 +XIH C20 C20 C CR16 0 16.718 40.112 -85.556 +XIH C21 C21 C CR16 0 17.228 38.834 -85.595 +XIH C22 C22 C CR16 0 17.094 38.005 -84.502 +XIH C24 C24 C CSP 0 16.333 37.545 -82.240 +XIH C28 C28 C CR6 0 19.272 40.698 -78.749 +XIH C C C CH3 0 20.429 41.793 -80.586 +XIH N N N NH0 0 19.207 41.143 -80.075 +XIH C3 C3 C CR6 0 18.099 41.035 -80.938 +XIH O O O O 0 18.152 41.470 -82.084 +XIH N7 N7 N N20 0 15.867 39.385 -78.662 +XIH N9 N9 N NH0 0 13.731 38.927 -79.611 +XIH C11 C11 C CH2 0 12.671 37.797 -77.688 +XIH C12 C12 C CH2 0 12.017 36.789 -78.633 +XIH N14 N14 N N32 0 12.075 35.744 -80.868 +XIH N16 N16 N NH0 0 15.699 40.060 -80.776 +XIH C18 C18 C CR6 0 15.924 39.768 -83.296 +XIH C19 C19 C CR16 0 16.068 40.566 -84.421 +XIH C23 C23 C CR6 0 16.443 38.457 -83.352 +XIH N25 N25 N NSP 0 16.259 36.808 -81.370 +XIH N26 N26 N NH0 0 18.158 40.082 -78.230 +XIH C27 C27 C CH3 0 18.187 39.607 -76.842 +XIH O29 O29 O O 0 20.281 40.848 -78.084 +XIH H101 H101 H H 0 12.101 39.561 -78.590 +XIH H102 H102 H H 0 13.434 39.709 -77.761 +XIH H13 H13 H H 0 13.657 36.197 -79.729 +XIH H151 H151 H H 0 12.242 38.420 -80.890 +XIH H152 H152 H H 0 13.667 37.897 -81.351 +XIH H171 H171 H H 0 15.199 41.352 -82.210 +XIH H172 H172 H H 0 14.253 40.096 -82.167 +XIH H20 H20 H H 0 16.810 40.680 -86.305 +XIH H21 H21 H H 0 17.669 38.524 -86.371 +XIH H22 H22 H H 0 17.445 37.130 -84.532 +XIH H1 H1 H H 0 20.385 41.908 -81.547 +XIH H2 H2 H H 0 21.203 41.236 -80.399 +XIH H3 H3 H H 0 20.538 42.660 -80.161 +XIH H111 H111 H H 0 12.077 37.949 -76.915 +XIH H112 H112 H H 0 13.518 37.423 -77.347 +XIH H121 H121 H H 0 11.961 35.915 -78.185 +XIH H122 H122 H H 0 11.099 37.080 -78.834 +XIH H141 H141 H H 0 11.993 34.924 -80.537 +XIH H142 H142 H H 0 11.266 36.050 -81.075 +XIH H19 H19 H H 0 15.728 41.446 -84.410 +XIH H271 H271 H H 0 19.017 39.130 -76.676 +XIH H272 H272 H H 0 17.442 39.009 -76.676 +XIH H273 H273 H H 0 18.127 40.367 -76.241 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +XIH C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]C){1|C<3>,1|N<3>,2|C<4>} +XIH C6 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C)(N[5a]C[5a]){1|C<4>,2|N<3>,2|O<1>} +XIH C8 C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(N[6]C[6]2){1|C<3>,1|N<3>,2|C<4>,4|H<1>} +XIH C10 C[6](N[6]C[5a]C[6])(C[6]C[6]HH)(H)2{1|C<4>,1|N<2>,1|N<3>,4|H<1>} +XIH C13 C[6](C[6]C[6]HH)(C[6]N[6]HH)(NHH)(H){1|C<3>,1|C<4>,2|H<1>} +XIH C15 C[6](N[6]C[5a]C[6])(C[6]C[6]HN)(H)2{1|C<4>,1|N<2>,1|N<3>,4|H<1>} +XIH C17 C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2 +XIH C20 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +XIH C21 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +XIH C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +XIH C24 C(C[6a]C[6a]2)(N) +XIH C28 C[6a](N[6a]C[5a,6a]C)(N[6a]C[6a]C)(O){1|C<3>,1|N<2>,1|O<1>} +XIH C C(N[6a]C[6a]2)(H)3 +XIH N N[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]O)(CH3){1|C<3>,1|C<4>,1|N<3>} +XIH C3 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a]C)(O){1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<1>} +XIH O O(C[6a]C[5a,6a]N[6a]) +XIH N7 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]N[6]){2|C<3>,4|C<4>} +XIH N9 N[6](C[5a]N[5a]2)(C[6]C[6]HH)2{1|N<3>,2|C<3>,2|C<4>,3|H<1>} +XIH C11 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>} +XIH C12 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|N<3>,4|H<1>} +XIH N14 N(C[6]C[6]2H)(H)2 +XIH N16 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6])(CC[6a]HH){1|O<1>,2|C<4>,2|N<3>} +XIH C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN[5a]HH){1|C<3>,2|H<1>} +XIH C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +XIH C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN){1|C<3>,2|H<1>} +XIH N25 N(CC[6a]) +XIH N26 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]O)(CH3){1|C<4>,1|N<3>,2|C<3>} +XIH C27 C(N[6a]C[5a,6a]C[6a])(H)3 +XIH O29 O(C[6a]N[6a]2) +XIH H101 H(C[6]C[6]N[6]H) +XIH H102 H(C[6]C[6]N[6]H) +XIH H13 H(C[6]C[6]2N) +XIH H151 H(C[6]C[6]N[6]H) +XIH H152 H(C[6]C[6]N[6]H) +XIH H171 H(CC[6a]N[5a]H) +XIH H172 H(CC[6a]N[5a]H) +XIH H20 H(C[6a]C[6a]2) +XIH H21 H(C[6a]C[6a]2) +XIH H22 H(C[6a]C[6a]2) +XIH H1 H(CN[6a]HH) +XIH H2 H(CN[6a]HH) +XIH H3 H(CN[6a]HH) +XIH H111 H(C[6]C[6]2H) +XIH H112 H(C[6]C[6]2H) +XIH H121 H(C[6]C[6]2H) +XIH H122 H(C[6]C[6]2H) +XIH H141 H(NC[6]H) +XIH H142 H(NC[6]H) +XIH H19 H(C[6a]C[6a]2) +XIH H271 H(CN[6a]HH) +XIH H272 H(CN[6a]HH) +XIH H273 H(CN[6a]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -XIH C5 C6 DOUBLE y 1.372 0.0141 1.372 0.0141 -XIH C5 C3 SINGLE y 1.421 0.0100 1.421 0.0100 -XIH C5 N16 SINGLE y 1.389 0.0100 1.389 0.0100 -XIH C6 N7 SINGLE y 1.356 0.0100 1.356 0.0100 -XIH C6 N26 SINGLE y 1.374 0.0100 1.374 0.0100 -XIH C8 N7 DOUBLE y 1.345 0.0200 1.345 0.0200 -XIH C8 N9 SINGLE n 1.374 0.0200 1.374 0.0200 -XIH C8 N16 SINGLE y 1.379 0.0173 1.379 0.0173 -XIH C10 N9 SINGLE n 1.464 0.0109 1.464 0.0109 -XIH C10 C11 SINGLE n 1.516 0.0100 1.516 0.0100 -XIH C13 C15 SINGLE n 1.538 0.0178 1.538 0.0178 -XIH C13 C12 SINGLE n 1.527 0.0100 1.527 0.0100 -XIH C13 N14 SINGLE n 1.470 0.0107 1.470 0.0107 -XIH C15 N9 SINGLE n 1.464 0.0109 1.464 0.0109 -XIH C17 N16 SINGLE n 1.461 0.0100 1.461 0.0100 -XIH C17 C18 SINGLE n 1.510 0.0100 1.510 0.0100 -XIH C20 C21 DOUBLE y 1.381 0.0100 1.381 0.0100 -XIH C20 C19 SINGLE y 1.387 0.0100 1.387 0.0100 -XIH C21 C22 SINGLE y 1.375 0.0100 1.375 0.0100 -XIH C22 C23 DOUBLE y 1.392 0.0100 1.392 0.0100 -XIH C24 C23 SINGLE n 1.440 0.0102 1.440 0.0102 -XIH C24 N25 TRIPLE n 1.149 0.0200 1.149 0.0200 -XIH C28 N SINGLE y 1.399 0.0100 1.399 0.0100 -XIH C28 N26 SINGLE y 1.375 0.0100 1.375 0.0100 -XIH C28 O29 DOUBLE n 1.222 0.0100 1.222 0.0100 -XIH C N SINGLE n 1.470 0.0100 1.470 0.0100 -XIH N C3 SINGLE y 1.405 0.0100 1.405 0.0100 -XIH C3 O DOUBLE n 1.226 0.0100 1.226 0.0100 -XIH C11 C12 SINGLE n 1.526 0.0100 1.526 0.0100 -XIH C18 C19 DOUBLE y 1.393 0.0100 1.393 0.0100 -XIH C18 C23 SINGLE y 1.402 0.0148 1.402 0.0148 -XIH N26 C27 SINGLE n 1.464 0.0100 1.464 0.0100 -XIH C10 H101 SINGLE n 1.089 0.0100 0.973 0.0104 -XIH C10 H102 SINGLE n 1.089 0.0100 0.973 0.0104 -XIH C13 H13 SINGLE n 1.089 0.0100 0.988 0.0199 -XIH C15 H151 SINGLE n 1.089 0.0100 0.981 0.0161 -XIH C15 H152 SINGLE n 1.089 0.0100 0.981 0.0161 -XIH C17 H171 SINGLE n 1.089 0.0100 0.979 0.0121 -XIH C17 H172 SINGLE n 1.089 0.0100 0.979 0.0121 -XIH C20 H20 SINGLE n 1.082 0.0130 0.944 0.0175 -XIH C21 H21 SINGLE n 1.082 0.0130 0.944 0.0150 -XIH C22 H22 SINGLE n 1.082 0.0130 0.941 0.0168 -XIH C H1 SINGLE n 1.089 0.0100 0.971 0.0200 -XIH C H2 SINGLE n 1.089 0.0100 0.971 0.0200 -XIH C H3 SINGLE n 1.089 0.0100 0.971 0.0200 -XIH C11 H111 SINGLE n 1.089 0.0100 0.987 0.0100 -XIH C11 H112 SINGLE n 1.089 0.0100 0.987 0.0100 -XIH C12 H121 SINGLE n 1.089 0.0100 0.987 0.0100 -XIH C12 H122 SINGLE n 1.089 0.0100 0.987 0.0100 -XIH N14 H141 SINGLE n 1.036 0.0160 0.889 0.0200 -XIH N14 H142 SINGLE n 1.036 0.0160 0.889 0.0200 -XIH C19 H19 SINGLE n 1.082 0.0130 0.943 0.0173 -XIH C27 H271 SINGLE n 1.089 0.0100 0.969 0.0160 -XIH C27 H272 SINGLE n 1.089 0.0100 0.969 0.0160 -XIH C27 H273 SINGLE n 1.089 0.0100 0.969 0.0160 +XIH C5 C6 DOUBLE y 1.373 0.0184 1.373 0.0184 +XIH C5 C3 SINGLE y 1.421 0.0100 1.421 0.0100 +XIH C5 N16 SINGLE y 1.403 0.0100 1.403 0.0100 +XIH C6 N7 SINGLE y 1.346 0.0100 1.346 0.0100 +XIH C6 N26 SINGLE y 1.374 0.0100 1.374 0.0100 +XIH C8 N7 DOUBLE y 1.332 0.0200 1.332 0.0200 +XIH C8 N9 SINGLE n 1.372 0.0200 1.372 0.0200 +XIH C8 N16 SINGLE y 1.378 0.0123 1.378 0.0123 +XIH C10 N9 SINGLE n 1.467 0.0100 1.467 0.0100 +XIH C10 C11 SINGLE n 1.510 0.0129 1.510 0.0129 +XIH C13 C15 SINGLE n 1.538 0.0174 1.538 0.0174 +XIH C13 C12 SINGLE n 1.518 0.0100 1.518 0.0100 +XIH C13 N14 SINGLE n 1.459 0.0113 1.459 0.0113 +XIH C15 N9 SINGLE n 1.464 0.0100 1.464 0.0100 +XIH C17 N16 SINGLE n 1.461 0.0101 1.461 0.0101 +XIH C17 C18 SINGLE n 1.512 0.0100 1.512 0.0100 +XIH C20 C21 DOUBLE y 1.379 0.0100 1.379 0.0100 +XIH C20 C19 SINGLE y 1.385 0.0100 1.385 0.0100 +XIH C21 C22 SINGLE y 1.379 0.0100 1.379 0.0100 +XIH C22 C23 DOUBLE y 1.396 0.0100 1.396 0.0100 +XIH C24 C23 SINGLE n 1.442 0.0100 1.442 0.0100 +XIH C24 N25 TRIPLE n 1.143 0.0104 1.143 0.0104 +XIH C28 N SINGLE y 1.398 0.0100 1.398 0.0100 +XIH C28 N26 SINGLE y 1.375 0.0100 1.375 0.0100 +XIH C28 O29 DOUBLE n 1.217 0.0100 1.217 0.0100 +XIH C N SINGLE n 1.470 0.0100 1.470 0.0100 +XIH N C3 SINGLE y 1.404 0.0100 1.404 0.0100 +XIH C3 O DOUBLE n 1.227 0.0100 1.227 0.0100 +XIH C11 C12 SINGLE n 1.517 0.0136 1.517 0.0136 +XIH C18 C19 DOUBLE y 1.383 0.0100 1.383 0.0100 +XIH C18 C23 SINGLE y 1.403 0.0105 1.403 0.0105 +XIH N26 C27 SINGLE n 1.464 0.0100 1.464 0.0100 +XIH C10 H101 SINGLE n 1.092 0.0100 0.977 0.0104 +XIH C10 H102 SINGLE n 1.092 0.0100 0.977 0.0104 +XIH C13 H13 SINGLE n 1.092 0.0100 0.994 0.0100 +XIH C15 H151 SINGLE n 1.092 0.0100 0.983 0.0160 +XIH C15 H152 SINGLE n 1.092 0.0100 0.983 0.0160 +XIH C17 H171 SINGLE n 1.092 0.0100 0.979 0.0122 +XIH C17 H172 SINGLE n 1.092 0.0100 0.979 0.0122 +XIH C20 H20 SINGLE n 1.085 0.0150 0.944 0.0180 +XIH C21 H21 SINGLE n 1.085 0.0150 0.945 0.0183 +XIH C22 H22 SINGLE n 1.085 0.0150 0.943 0.0163 +XIH C H1 SINGLE n 1.092 0.0100 0.971 0.0200 +XIH C H2 SINGLE n 1.092 0.0100 0.971 0.0200 +XIH C H3 SINGLE n 1.092 0.0100 0.971 0.0200 +XIH C11 H111 SINGLE n 1.092 0.0100 0.986 0.0100 +XIH C11 H112 SINGLE n 1.092 0.0100 0.986 0.0100 +XIH C12 H121 SINGLE n 1.092 0.0100 0.984 0.0109 +XIH C12 H122 SINGLE n 1.092 0.0100 0.984 0.0109 +XIH N14 H141 SINGLE n 1.018 0.0520 0.886 0.0200 +XIH N14 H142 SINGLE n 1.018 0.0520 0.886 0.0200 +XIH C19 H19 SINGLE n 1.085 0.0150 0.944 0.0143 +XIH C27 H271 SINGLE n 1.092 0.0100 0.971 0.0200 +XIH C27 H272 SINGLE n 1.092 0.0100 0.971 0.0200 +XIH C27 H273 SINGLE n 1.092 0.0100 0.971 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -145,104 +203,105 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -XIH C6 C5 C3 123.028 1.50 -XIH C6 C5 N16 106.208 1.50 -XIH C3 C5 N16 130.764 1.50 -XIH C5 C6 N7 111.801 1.50 -XIH C5 C6 N26 121.811 1.50 -XIH N7 C6 N26 126.387 1.50 -XIH N7 C8 N9 126.536 1.97 -XIH N7 C8 N16 112.535 1.50 -XIH N9 C8 N16 120.929 2.55 -XIH N9 C10 C11 110.569 1.50 -XIH N9 C10 H101 109.654 1.50 -XIH N9 C10 H102 109.654 1.50 -XIH C11 C10 H101 109.818 1.50 -XIH C11 C10 H102 109.818 1.50 -XIH H101 C10 H102 108.201 1.50 -XIH C15 C13 C12 111.124 1.57 -XIH C15 C13 N14 111.865 2.42 -XIH C15 C13 H13 108.170 1.50 -XIH C12 C13 N14 110.671 1.99 -XIH C12 C13 H13 107.655 1.50 -XIH N14 C13 H13 108.113 1.50 -XIH C13 C15 N9 110.160 1.50 -XIH C13 C15 H151 109.558 1.50 -XIH C13 C15 H152 109.558 1.50 -XIH N9 C15 H151 109.654 1.50 -XIH N9 C15 H152 109.654 1.50 -XIH H151 C15 H152 108.194 1.50 -XIH N16 C17 C18 112.900 1.65 -XIH N16 C17 H171 108.841 1.50 -XIH N16 C17 H172 108.841 1.50 -XIH C18 C17 H171 108.198 1.50 -XIH C18 C17 H172 108.198 1.50 -XIH H171 C17 H172 107.872 1.50 -XIH C21 C20 C19 120.184 1.50 -XIH C21 C20 H20 119.953 1.50 -XIH C19 C20 H20 119.863 1.50 -XIH C20 C21 C22 120.184 1.50 -XIH C20 C21 H21 119.953 1.50 -XIH C22 C21 H21 119.863 1.50 -XIH C21 C22 C23 119.982 1.50 -XIH C21 C22 H22 119.943 1.50 -XIH C23 C22 H22 120.075 1.50 -XIH C23 C24 N25 177.968 1.50 -XIH N C28 N26 117.274 1.50 -XIH N C28 O29 121.106 1.50 -XIH N26 C28 O29 121.614 1.50 -XIH N C H1 109.456 1.50 -XIH N C H2 109.456 1.50 -XIH N C H3 109.456 1.50 -XIH H1 C H2 109.436 1.85 -XIH H1 C H3 109.436 1.85 -XIH H2 C H3 109.436 1.85 -XIH C28 N C 116.188 1.50 -XIH C28 N C3 126.481 1.50 -XIH C N C3 117.328 1.50 -XIH C5 C3 N 111.873 1.50 -XIH C5 C3 O 126.877 1.50 -XIH N C3 O 121.250 1.50 -XIH C6 N7 C8 104.917 1.50 -XIH C8 N9 C10 123.234 3.00 -XIH C8 N9 C15 123.234 3.00 -XIH C10 N9 C15 113.533 1.57 -XIH C10 C11 C12 111.236 1.50 -XIH C10 C11 H111 109.462 1.50 -XIH C10 C11 H112 109.462 1.50 -XIH C12 C11 H111 109.460 1.50 -XIH C12 C11 H112 109.460 1.50 -XIH H111 C11 H112 108.022 1.50 -XIH C13 C12 C11 110.796 1.50 -XIH C13 C12 H121 109.341 1.50 -XIH C13 C12 H122 109.341 1.50 -XIH C11 C12 H121 109.588 1.50 -XIH C11 C12 H122 109.588 1.50 -XIH H121 C12 H122 108.076 1.50 -XIH C13 N14 H141 109.984 3.00 -XIH C13 N14 H142 109.984 3.00 -XIH H141 N14 H142 108.673 3.00 -XIH C5 N16 C8 105.978 1.50 -XIH C5 N16 C17 125.410 2.28 -XIH C8 N16 C17 127.667 1.96 -XIH C17 C18 C19 120.560 1.50 -XIH C17 C18 C23 120.853 1.50 -XIH C19 C18 C23 118.587 1.50 -XIH C20 C19 C18 121.207 1.50 -XIH C20 C19 H19 119.482 1.50 -XIH C18 C19 H19 119.310 1.50 -XIH C22 C23 C24 119.958 1.50 -XIH C22 C23 C18 119.856 1.50 -XIH C24 C23 C18 120.186 1.54 -XIH C6 N26 C28 119.539 1.50 -XIH C6 N26 C27 121.037 1.50 -XIH C28 N26 C27 119.424 1.50 -XIH N26 C27 H271 109.501 1.50 -XIH N26 C27 H272 109.501 1.50 -XIH N26 C27 H273 109.501 1.50 -XIH H271 C27 H272 109.456 1.50 -XIH H271 C27 H273 109.456 1.50 -XIH H272 C27 H273 109.456 1.50 +XIH C6 C5 C3 123.055 1.50 +XIH C6 C5 N16 105.909 1.50 +XIH C3 C5 N16 131.036 1.50 +XIH C5 C6 N7 110.789 1.50 +XIH C5 C6 N26 121.842 1.50 +XIH N7 C6 N26 127.370 1.50 +XIH N7 C8 N9 124.426 2.30 +XIH N7 C8 N16 110.095 1.50 +XIH N9 C8 N16 125.479 2.75 +XIH N9 C10 C11 110.498 1.50 +XIH N9 C10 H101 109.399 1.50 +XIH N9 C10 H102 109.399 1.50 +XIH C11 C10 H101 109.596 1.50 +XIH C11 C10 H102 109.596 1.50 +XIH H101 C10 H102 108.102 1.50 +XIH C15 C13 C12 109.711 1.50 +XIH C15 C13 N14 112.180 1.54 +XIH C15 C13 H13 108.388 1.50 +XIH C12 C13 N14 110.542 1.50 +XIH C12 C13 H13 108.171 1.50 +XIH N14 C13 H13 108.172 1.50 +XIH C13 C15 N9 111.402 2.07 +XIH C13 C15 H151 109.568 1.50 +XIH C13 C15 H152 109.568 1.50 +XIH N9 C15 H151 109.399 1.50 +XIH N9 C15 H152 109.399 1.50 +XIH H151 C15 H152 108.161 1.50 +XIH N16 C17 C18 113.488 1.55 +XIH N16 C17 H171 108.778 1.50 +XIH N16 C17 H172 108.778 1.50 +XIH C18 C17 H171 108.414 1.50 +XIH C18 C17 H172 108.414 1.50 +XIH H171 C17 H172 107.841 1.50 +XIH C21 C20 C19 120.259 1.50 +XIH C21 C20 H20 119.926 1.50 +XIH C19 C20 H20 119.816 1.50 +XIH C20 C21 C22 120.259 1.50 +XIH C20 C21 H21 119.926 1.50 +XIH C22 C21 H21 119.816 1.50 +XIH C21 C22 C23 119.828 1.50 +XIH C21 C22 H22 120.004 1.50 +XIH C23 C22 H22 120.168 1.50 +XIH C23 C24 N25 180.000 3.00 +XIH N C28 N26 117.262 1.50 +XIH N C28 O29 121.141 1.50 +XIH N26 C28 O29 121.603 1.50 +XIH N C H1 109.432 1.50 +XIH N C H2 109.432 1.50 +XIH N C H3 109.432 1.50 +XIH H1 C H2 109.413 3.00 +XIH H1 C H3 109.413 3.00 +XIH H2 C H3 109.413 3.00 +XIH C28 N C 116.235 1.50 +XIH C28 N C3 126.535 1.50 +XIH C N C3 117.222 1.50 +XIH C5 C3 N 111.776 1.50 +XIH C5 C3 O 126.936 1.50 +XIH N C3 O 121.289 1.50 +XIH C6 N7 C8 106.277 1.50 +XIH C8 N9 C10 121.392 3.00 +XIH C8 N9 C15 121.392 3.00 +XIH C10 N9 C15 117.216 3.00 +XIH C10 C11 C12 111.201 1.50 +XIH C10 C11 H111 109.390 1.50 +XIH C10 C11 H112 109.390 1.50 +XIH C12 C11 H111 109.322 1.50 +XIH C12 C11 H112 109.322 1.50 +XIH H111 C11 H112 107.996 1.76 +XIH C13 C12 C11 110.633 1.80 +XIH C13 C12 H121 109.460 1.50 +XIH C13 C12 H122 109.460 1.50 +XIH C11 C12 H121 109.683 1.50 +XIH C11 C12 H122 109.683 1.50 +XIH H121 C12 H122 108.064 1.50 +XIH C13 N14 H141 109.379 3.00 +XIH C13 N14 H142 109.379 3.00 +XIH H141 N14 H142 108.175 3.00 +XIH C5 N16 C8 106.931 1.50 +XIH C5 N16 C17 124.770 3.00 +XIH C8 N16 C17 128.300 3.00 +XIH C17 C18 C19 119.567 3.00 +XIH C17 C18 C23 122.172 1.87 +XIH C19 C18 C23 118.261 1.50 +XIH C20 C19 C18 121.178 1.50 +XIH C20 C19 H19 119.504 1.50 +XIH C18 C19 H19 119.318 1.50 +XIH C22 C23 C24 119.838 1.68 +XIH C22 C23 C18 120.215 1.50 +XIH C24 C23 C18 119.947 1.81 +XIH C6 N26 C28 119.525 1.50 +XIH C6 N26 C27 121.085 1.50 +XIH C28 N26 C27 119.390 1.50 +XIH N26 C27 H271 109.467 1.50 +XIH N26 C27 H272 109.467 1.50 +XIH N26 C27 H273 109.467 1.50 +XIH H271 C27 H272 109.476 1.50 +XIH H271 C27 H273 109.476 1.50 +XIH H272 C27 H273 109.476 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -253,35 +312,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -XIH const_22 C3 C5 C6 N7 180.000 10.0 2 -XIH const_51 O C3 C5 C6 180.000 10.0 2 -XIH const_54 C6 C5 N16 C17 180.000 10.0 2 -XIH other_tor_1 N25 C24 C23 C22 90.000 10.0 1 -XIH const_36 O29 C28 N C 0.000 10.0 2 -XIH const_32 O29 C28 N26 C27 0.000 10.0 2 -XIH sp2_sp3_25 C28 N C H1 150.000 10.0 6 -XIH const_40 O C3 N C 0.000 10.0 2 -XIH sp3_sp3_19 C10 C11 C12 C13 60.000 10.0 3 -XIH const_41 C5 C6 N7 C8 0.000 10.0 2 -XIH const_26 C5 C6 N26 C27 180.000 10.0 2 -XIH const_19 C17 C18 C19 C20 180.000 10.0 2 -XIH const_16 C17 C18 C23 C24 0.000 10.0 2 -XIH sp2_sp3_31 C6 N26 C27 H271 150.000 10.0 6 -XIH const_44 N9 C8 N7 C6 180.000 10.0 2 -XIH sp2_sp2_3 N7 C8 N9 C10 0.000 5.0 2 -XIH const_46 N7 C8 N16 C17 180.000 10.0 2 -XIH sp2_sp3_4 C8 N9 C10 C11 180.000 10.0 6 -XIH sp3_sp3_28 N9 C10 C11 C12 180.000 10.0 3 -XIH sp3_sp3_11 C11 C12 C13 N14 60.000 10.0 3 -XIH sp3_sp3_37 C15 C13 N14 H141 180.000 10.0 3 -XIH sp3_sp3_4 N14 C13 C15 N9 -60.000 10.0 3 -XIH sp2_sp3_10 C8 N9 C15 C13 180.000 10.0 6 -XIH sp2_sp3_14 C5 N16 C17 C18 -90.000 10.0 6 -XIH sp2_sp3_20 C19 C18 C17 N16 -90.000 10.0 6 -XIH const_57 C18 C19 C20 C21 0.000 10.0 2 -XIH const_sp2_sp2_1 C19 C20 C21 C22 0.000 5.0 2 -XIH const_sp2_sp2_5 C20 C21 C22 C23 0.000 5.0 2 -XIH const_10 C21 C22 C23 C24 180.000 10.0 2 +XIH const_0 C3 C5 C6 N7 180.000 0.0 1 +XIH const_1 O C3 C5 C6 180.000 0.0 1 +XIH const_2 C6 C5 N16 C17 180.000 0.0 1 +XIH const_3 O29 C28 N C 0.000 0.0 1 +XIH const_4 O29 C28 N26 C27 0.000 0.0 1 +XIH sp2_sp3_1 C28 N C H1 150.000 20.0 6 +XIH const_5 O C3 N C 0.000 0.0 1 +XIH sp3_sp3_1 C10 C11 C12 C13 60.000 10.0 3 +XIH const_6 C5 C6 N7 C8 0.000 0.0 1 +XIH const_7 C5 C6 N26 C27 180.000 0.0 1 +XIH const_8 C17 C18 C19 C20 180.000 0.0 1 +XIH const_9 C17 C18 C23 C24 0.000 0.0 1 +XIH sp2_sp3_2 C6 N26 C27 H271 150.000 20.0 6 +XIH const_10 N9 C8 N7 C6 180.000 0.0 1 +XIH sp2_sp2_1 N7 C8 N9 C10 0.000 5.0 2 +XIH const_11 N7 C8 N16 C17 180.000 0.0 1 +XIH sp2_sp3_3 C8 N9 C10 C11 180.000 20.0 6 +XIH sp3_sp3_2 N9 C10 C11 C12 180.000 10.0 3 +XIH sp3_sp3_3 C11 C12 C13 N14 60.000 10.0 3 +XIH sp3_sp3_4 C15 C13 N14 H141 180.000 10.0 3 +XIH sp3_sp3_5 N14 C13 C15 N9 -60.000 10.0 3 +XIH sp2_sp3_4 C8 N9 C15 C13 180.000 20.0 6 +XIH sp2_sp3_5 C5 N16 C17 C18 -90.000 20.0 6 +XIH sp2_sp3_6 C19 C18 C17 N16 -90.000 20.0 6 +XIH const_12 C18 C19 C20 C21 0.000 0.0 1 +XIH const_13 C19 C20 C21 C22 0.000 0.0 1 +XIH const_14 C20 C21 C22 C23 0.000 0.0 1 +XIH const_15 C21 C22 C23 C24 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -290,62 +349,100 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -XIH chir_1 C13 N14 C15 C12 negative +XIH chir_1 C13 N14 C15 C12 negative + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -XIH plan-1 C 0.020 -XIH plan-1 C17 0.020 -XIH plan-1 C27 0.020 -XIH plan-1 C28 0.020 -XIH plan-1 C3 0.020 -XIH plan-1 C5 0.020 -XIH plan-1 C6 0.020 -XIH plan-1 C8 0.020 -XIH plan-1 N 0.020 -XIH plan-1 N16 0.020 -XIH plan-1 N26 0.020 -XIH plan-1 N7 0.020 -XIH plan-1 N9 0.020 -XIH plan-1 O 0.020 -XIH plan-1 O29 0.020 -XIH plan-2 C17 0.020 -XIH plan-2 C18 0.020 -XIH plan-2 C19 0.020 -XIH plan-2 C20 0.020 -XIH plan-2 C21 0.020 -XIH plan-2 C22 0.020 -XIH plan-2 C23 0.020 -XIH plan-2 C24 0.020 -XIH plan-2 H19 0.020 -XIH plan-2 H20 0.020 -XIH plan-2 H21 0.020 -XIH plan-2 H22 0.020 -XIH plan-3 C10 0.020 -XIH plan-3 C15 0.020 -XIH plan-3 C8 0.020 -XIH plan-3 N9 0.020 +XIH plan-1 C 0.020 +XIH plan-1 C27 0.020 +XIH plan-1 C28 0.020 +XIH plan-1 C3 0.020 +XIH plan-1 C5 0.020 +XIH plan-1 C6 0.020 +XIH plan-1 N 0.020 +XIH plan-1 N16 0.020 +XIH plan-1 N26 0.020 +XIH plan-1 N7 0.020 +XIH plan-1 O 0.020 +XIH plan-1 O29 0.020 +XIH plan-2 C17 0.020 +XIH plan-2 C3 0.020 +XIH plan-2 C5 0.020 +XIH plan-2 C6 0.020 +XIH plan-2 C8 0.020 +XIH plan-2 N16 0.020 +XIH plan-2 N26 0.020 +XIH plan-2 N7 0.020 +XIH plan-2 N9 0.020 +XIH plan-3 C17 0.020 +XIH plan-3 C18 0.020 +XIH plan-3 C19 0.020 +XIH plan-3 C20 0.020 +XIH plan-3 C21 0.020 +XIH plan-3 C22 0.020 +XIH plan-3 C23 0.020 +XIH plan-3 C24 0.020 +XIH plan-3 H19 0.020 +XIH plan-3 H20 0.020 +XIH plan-3 H21 0.020 +XIH plan-3 H22 0.020 +XIH plan-4 C10 0.020 +XIH plan-4 C15 0.020 +XIH plan-4 C8 0.020 +XIH plan-4 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +XIH ring-1 C5 YES +XIH ring-1 C6 YES +XIH ring-1 C28 YES +XIH ring-1 N YES +XIH ring-1 C3 YES +XIH ring-1 N26 YES +XIH ring-2 C5 YES +XIH ring-2 C6 YES +XIH ring-2 C8 YES +XIH ring-2 N7 YES +XIH ring-2 N16 YES +XIH ring-3 C10 NO +XIH ring-3 C13 NO +XIH ring-3 C15 NO +XIH ring-3 N9 NO +XIH ring-3 C11 NO +XIH ring-3 C12 NO +XIH ring-4 C20 YES +XIH ring-4 C21 YES +XIH ring-4 C22 YES +XIH ring-4 C18 YES +XIH ring-4 C19 YES +XIH ring-4 C23 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -XIH SMILES ACDLabs 10.04 N#Cc1ccccc1Cn2c4c(nc2N3CCCC(N)C3)N(C(=O)N(C4=O)C)C -XIH SMILES_CANONICAL CACTVS 3.341 CN1C(=O)N(C)c2nc(N3CCC[C@@H](N)C3)n(Cc4ccccc4C#N)c2C1=O -XIH SMILES CACTVS 3.341 CN1C(=O)N(C)c2nc(N3CCC[CH](N)C3)n(Cc4ccccc4C#N)c2C1=O -XIH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN1c2c(n(c(n2)N3CCC[C@H](C3)N)Cc4ccccc4C#N)C(=O)N(C1=O)C -XIH SMILES "OpenEye OEToolkits" 1.5.0 CN1c2c(n(c(n2)N3CCCC(C3)N)Cc4ccccc4C#N)C(=O)N(C1=O)C -XIH InChI InChI 1.03 InChI=1S/C20H23N7O2/c1-24-17-16(18(28)25(2)20(24)29)27(11-14-7-4-3-6-13(14)10-21)19(23-17)26-9-5-8-15(22)12-26/h3-4,6-7,15H,5,8-9,11-12,22H2,1-2H3/t15-/m1/s1 -XIH InChIKey InChI 1.03 XJNKUWDMCBZMTG-OAHLLOKOSA-N +XIH SMILES ACDLabs 10.04 "N#Cc1ccccc1Cn2c4c(nc2N3CCCC(N)C3)N(C(=O)N(C4=O)C)C" +XIH SMILES_CANONICAL CACTVS 3.341 "CN1C(=O)N(C)c2nc(N3CCC[C@@H](N)C3)n(Cc4ccccc4C#N)c2C1=O" +XIH SMILES CACTVS 3.341 "CN1C(=O)N(C)c2nc(N3CCC[CH](N)C3)n(Cc4ccccc4C#N)c2C1=O" +XIH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1c2c(n(c(n2)N3CCC[C@H](C3)N)Cc4ccccc4C#N)C(=O)N(C1=O)C" +XIH SMILES "OpenEye OEToolkits" 1.5.0 "CN1c2c(n(c(n2)N3CCCC(C3)N)Cc4ccccc4C#N)C(=O)N(C1=O)C" +XIH InChI InChI 1.03 "InChI=1S/C20H23N7O2/c1-24-17-16(18(28)25(2)20(24)29)27(11-14-7-4-3-6-13(14)10-21)19(23-17)26-9-5-8-15(22)12-26/h3-4,6-7,15H,5,8-9,11-12,22H2,1-2H3/t15-/m1/s1" +XIH InChIKey InChI 1.03 XJNKUWDMCBZMTG-OAHLLOKOSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -XIH acedrg 243 "dictionary generator" -XIH acedrg_database 11 "data source" -XIH rdkit 2017.03.2 "Chemoinformatics tool" -XIH refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +XIH acedrg 326 "dictionary generator" +XIH acedrg_database 12 "data source" +XIH rdkit 2023.03.3 "Chemoinformatics tool" +XIH servalcat 0.4.120 'optimization tool' diff --git a/x/XJS.cif b/x/XJS.cif index cdd7fe013..f06d81d1f 100644 --- a/x/XJS.cif +++ b/x/XJS.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,286 +7,421 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -XJS XJS "2'-deoxy-5-[9-(3-{[4-(diethylamino)-4-oxobutanoyl]amino}propyl)-18-ethyl-5,8,14,17-tetraoxo-4,9,13,18-tetraazaicos-1-yn-1-yl]uridine 5'-(tetrahydrogen triphosphate)" NON-POLYMER 128 69 . -# +XJS XJS "2'-deoxy-5-[9-(3-{[4-(diethylamino)-4-oxobutanoyl]amino}propyl)-18-ethyl-5,8,14,17-tetraoxo-4,9,13,18-tetraazaicos-1-yn-1-yl]uridine 5'-(tetrahydrogen triphosphate)" NON-POLYMER 128 69 . + data_comp_XJS -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -XJS C1 C CSP 0 23.904 -15.320 -5.704 -XJS N1 N NR6 0 23.638 -18.784 -7.066 -XJS O1 O O2 0 19.492 -14.922 -6.562 -XJS P1 P P 0 19.289 -15.430 -8.069 -XJS C2 C CR6 0 24.710 -19.444 -6.473 -XJS N2 N NH1 0 23.727 -12.169 -4.123 -XJS O2 O O 0 24.964 -20.627 -6.675 -XJS P2 P P 0 19.362 -15.658 -5.146 -XJS C3 C CSP 0 23.773 -14.144 -5.524 -XJS N3 N NR6 0 25.489 -18.681 -5.632 -XJS O3 O O2 0 19.361 -14.404 -4.151 -XJS P3 P P 0 18.176 -13.500 -3.531 -XJS C4 C CR6 0 25.310 -17.351 -5.322 -XJS N4 N N 0 21.520 -13.555 1.043 -XJS O4 O O 0 26.099 -16.796 -4.544 -XJS C5 C CR6 0 24.187 -16.709 -5.951 -XJS N5 N NH1 0 22.876 -17.296 0.360 -XJS O5 O O 0 18.854 -12.444 -2.693 -XJS C6 C CR16 0 23.377 -17.445 -6.806 -XJS N6 N NH1 0 20.349 -9.510 1.538 -XJS O6 O OP -1 17.324 -14.438 -2.711 -XJS C7 C CH2 0 23.493 -12.706 -5.460 -XJS N7 N N 0 19.886 -20.071 -1.709 -XJS O7 O OP -1 17.434 -12.921 -4.711 -XJS C8 C C 0 22.918 -12.386 -3.075 -XJS N8 N N 0 20.778 -8.056 -3.124 -XJS O8 O OP -1 20.600 -16.457 -4.907 -XJS C9 C CH2 0 23.325 -11.736 -1.771 -XJS O9 O O 0 18.028 -16.326 -5.075 -XJS "C1'" C CH1 0 22.759 -19.578 -7.984 -XJS C10 C CH2 0 22.323 -11.919 -0.646 -XJS O10 O OP -1 19.997 -14.492 -8.990 -XJS C11 C C 0 22.342 -13.295 -0.006 -XJS O11 O O 0 17.834 -15.678 -8.296 -XJS C12 C CH2 0 21.576 -14.859 1.733 -XJS O12 O OH1 0 19.363 -20.720 -7.517 -XJS C13 C CH2 0 20.534 -12.596 1.580 -XJS O13 O O 0 21.906 -13.080 -3.174 -XJS C14 C CH2 0 20.871 -15.976 0.981 -XJS O14 O O 0 23.087 -14.166 -0.456 -XJS C15 C CH2 0 21.580 -17.318 1.033 -XJS O15 O O 0 24.340 -17.338 -1.331 -XJS C16 C CH2 0 21.119 -11.618 2.582 -XJS O16 O O 0 18.583 -8.204 2.021 -XJS C17 C CH2 0 20.320 -10.337 2.739 -XJS O17 O O 0 18.537 -7.757 -3.205 -XJS C18 C C 0 23.171 -17.389 -0.951 -XJS O18 O O 0 21.869 -20.532 -0.724 -XJS C19 C C 0 19.480 -8.531 1.246 -XJS "C2'" C CH2 0 21.762 -20.478 -7.255 -XJS C20 C CH2 0 22.055 -17.563 -1.956 -XJS C21 C CH2 0 19.643 -7.859 -0.093 -XJS C22 C CH2 0 21.969 -18.969 -2.490 -XJS C23 C CH2 0 19.330 -8.784 -1.236 -XJS C24 C C 0 19.531 -8.144 -2.591 -XJS C25 C C 0 21.226 -19.907 -1.567 -XJS C26 C CH2 0 20.919 -7.637 -4.532 -XJS C27 C CH3 0 20.496 -8.715 -5.501 -XJS C28 C CH2 0 22.056 -8.299 -2.427 -XJS C29 C CH3 0 22.724 -7.017 -1.994 -XJS "C3'" C CH1 0 20.425 -19.774 -7.442 -XJS C30 C CH2 0 19.007 -19.241 -2.555 -XJS C31 C CH2 0 19.199 -21.131 -0.946 -XJS C32 C CH3 0 18.859 -19.794 -3.951 -XJS C33 C CH3 0 18.938 -20.733 0.486 -XJS "C4'" C CH1 0 20.611 -19.069 -8.780 -XJS "O4'" O O2 0 22.005 -18.695 -8.810 -XJS "C5'" C CH2 0 19.740 -17.855 -9.000 -XJS "O5'" O O2 0 20.072 -16.830 -8.027 -XJS HN2 H H 0 24.439 -11.676 -3.996 -XJS HN3 H H 0 26.177 -19.102 -5.255 -XJS HN5 H H 0 23.570 -17.209 0.884 -XJS H6 H H 0 22.646 -17.036 -7.218 -XJS HN6 H H 0 20.988 -9.658 0.961 -XJS H7 H H 0 24.073 -12.231 -6.105 -XJS H7A H H 0 22.552 -12.542 -5.718 -XJS H9 H H 0 23.445 -10.777 -1.927 -XJS H9A H H 0 24.191 -12.098 -1.493 -XJS "H1'" H H 0 23.333 -20.141 -8.572 -XJS H10 H H 0 21.426 -11.741 -0.993 -XJS H10A H H 0 22.511 -11.253 0.045 -XJS H12 H H 0 21.168 -14.772 2.621 -XJS H54 H H 0 22.516 -15.105 1.869 -XJS HO12 H H 0 18.634 -20.307 -7.655 -XJS H13 H H 0 19.811 -13.095 2.018 -XJS H13A H H 0 20.130 -12.097 0.842 -XJS H14 H H 0 20.766 -15.711 0.045 -XJS H55 H H 0 19.972 -16.083 1.354 -XJS H15 H H 0 21.720 -17.569 1.971 -XJS H15A H H 0 21.012 -18.005 0.626 -XJS H16 H H 0 22.030 -11.392 2.309 -XJS H16A H H 0 21.177 -12.061 3.453 -XJS H17 H H 0 19.389 -10.562 2.950 -XJS H17A H H 0 20.681 -9.819 3.490 -XJS "H2'" H H 0 21.746 -21.377 -7.650 -XJS "H2'A" H H 0 21.990 -20.556 -6.303 -XJS H20 H H 0 22.214 -16.954 -2.706 -XJS H20A H H 0 21.200 -17.317 -1.557 -XJS H21 H H 0 20.562 -7.537 -0.178 -XJS H21A H H 0 19.046 -7.085 -0.137 -XJS H22 H H 0 22.877 -19.318 -2.611 -XJS H22A H H 0 21.542 -18.953 -3.370 -XJS H23 H H 0 18.393 -9.060 -1.166 -XJS H23A H H 0 19.879 -9.590 -1.162 -XJS H26 H H 0 21.855 -7.401 -4.711 -XJS H56 H H 0 20.380 -6.833 -4.690 -XJS H27 H H 0 20.908 -8.554 -6.366 -XJS H27A H H 0 19.530 -8.704 -5.598 -XJS H57 H H 0 20.778 -9.582 -5.166 -XJS H28 H H 0 22.660 -8.784 -3.029 -XJS H58 H H 0 21.913 -8.863 -1.642 -XJS H29 H H 0 23.357 -7.206 -1.282 -XJS H29A H H 0 22.053 -6.393 -1.673 -XJS H59 H H 0 23.195 -6.625 -2.748 -XJS "H3'" H H 0 20.265 -19.124 -6.717 -XJS H30 H H 0 19.363 -18.330 -2.607 -XJS H60 H H 0 18.120 -19.183 -2.140 -XJS H31 H H 0 19.743 -21.947 -0.959 -XJS H61 H H 0 18.344 -21.342 -1.379 -XJS H32 H H 0 18.630 -19.076 -4.562 -XJS H32A H H 0 18.155 -20.463 -3.962 -XJS H62 H H 0 19.695 -20.201 -4.230 -XJS H33 H H 0 18.281 -21.334 0.875 -XJS H33A H H 0 18.599 -19.823 0.513 -XJS H63 H H 0 19.764 -20.786 0.993 -XJS "H4'" H H 0 20.439 -19.710 -9.510 -XJS "H5'" H H 0 18.790 -18.110 -8.908 -XJS "H5'A" H H 0 19.883 -17.507 -9.915 +XJS C1 C1 C CSP 0 18.349 -17.164 -4.143 +XJS N1 N1 N NH0 0 20.823 -19.734 -3.057 +XJS O1 O1 O O2 0 22.489 -14.830 -6.060 +XJS P1 P1 P P 0 23.874 -15.199 -5.350 +XJS C2 C2 C CR6 0 20.019 -20.653 -2.398 +XJS N2 N2 N NH1 0 18.318 -13.942 -5.493 +XJS O2 O2 O O 0 20.449 -21.672 -1.880 +XJS P2 P2 P P 0 21.679 -15.512 -7.262 +XJS C3 C3 C CSP 0 17.874 -16.173 -4.624 +XJS N3 N3 N NH1 0 18.683 -20.339 -2.357 +XJS O3 O3 O O2 0 20.947 -14.242 -7.906 +XJS P3 P3 P P 0 21.434 -13.103 -8.951 +XJS C4 C4 C CR6 0 18.072 -19.228 -2.900 +XJS N4 N4 N NH0 0 19.886 -12.861 -2.862 +XJS O4 O4 O O 0 16.856 -19.083 -2.781 +XJS C5 C5 C CR6 0 18.923 -18.340 -3.558 +XJS N5 N5 N NH1 0 22.849 -16.095 -0.380 +XJS O5 O5 O O 0 20.217 -12.241 -9.226 +XJS C6 C6 C CR16 0 20.286 -18.614 -3.627 +XJS N6 N6 N NH1 0 21.137 -10.928 -0.368 +XJS O6 O6 O OP -1 21.917 -13.840 -10.185 +XJS C7 C7 C CH2 0 17.304 -14.950 -5.201 +XJS N7 N7 N NH0 0 18.213 -18.364 1.150 +XJS O7 O7 O OP -1 22.543 -12.341 -8.253 +XJS C8 C8 C C 0 18.043 -12.633 -5.686 +XJS N8 N8 N NH0 0 24.913 -9.001 -4.163 +XJS O8 O8 O OP -1 20.651 -16.406 -6.688 +XJS C9 C9 C CH2 0 19.214 -11.702 -5.918 +XJS O9 O9 O O 0 22.651 -16.046 -8.240 +XJS "C1'" C1* C CH1 0 22.290 -20.026 -3.142 +XJS C10 C10 C CH2 0 19.775 -11.097 -4.661 +XJS O10 O10 O OP -1 24.077 -14.311 -4.178 +XJS C11 C11 C C 0 20.531 -12.108 -3.813 +XJS O11 O11 O O 0 24.927 -15.247 -6.397 +XJS C12 C12 C CH2 0 20.363 -14.258 -2.695 +XJS O12 O12 O OH1 0 24.727 -20.403 -5.767 +XJS C13 C13 C CH2 0 18.670 -12.511 -2.078 +XJS O13 O13 O O 0 16.883 -12.193 -5.687 +XJS C14 C14 C CH2 0 21.355 -14.471 -1.551 +XJS O14 O14 O O 0 21.745 -12.191 -3.970 +XJS C15 C15 C CH2 0 22.115 -15.788 -1.608 +XJS O15 O15 O O 0 23.653 -17.032 1.483 +XJS C16 C16 C CH2 0 18.813 -11.288 -1.168 +XJS O16 O16 O O 0 20.829 -8.695 -0.212 +XJS C17 C17 C CH2 0 19.796 -11.381 -0.011 +XJS O17 O17 O O 0 25.398 -8.504 -2.003 +XJS C18 C18 C C 0 22.818 -17.053 0.569 +XJS O18 O18 O O 0 19.666 -20.094 1.408 +XJS C19 C19 C C 0 21.574 -9.658 -0.446 +XJS "C2'" C2* C CH2 0 22.720 -20.707 -4.450 +XJS C20 C20 C CH2 0 21.776 -18.158 0.553 +XJS C21 C21 C CH2 0 23.021 -9.430 -0.826 +XJS C22 C22 C CH2 0 20.688 -17.984 1.586 +XJS C23 C23 C CH2 0 23.298 -9.569 -2.310 +XJS C24 C24 C C 0 24.621 -9.001 -2.816 +XJS C25 C25 C C 0 19.477 -18.881 1.355 +XJS C26 C26 C CH2 0 24.190 -9.759 -5.242 +XJS C27 C27 C CH3 0 24.696 -11.179 -5.408 +XJS C28 C28 C CH2 0 26.057 -8.158 -4.648 +XJS C29 C29 C CH3 0 25.668 -6.713 -4.913 +XJS "C3'" C3* C CH1 0 23.653 -19.710 -5.132 +XJS C30 C30 C CH2 0 17.061 -19.331 1.121 +XJS C31 C31 C CH2 0 17.814 -16.925 0.955 +XJS C32 C32 C CH3 0 16.517 -19.660 2.502 +XJS C33 C33 C CH3 0 17.949 -16.459 -0.482 +XJS "C4'" C4* C CH1 0 24.147 -18.852 -3.959 +XJS "O4'" O4* O O2 0 23.021 -18.806 -3.055 +XJS "C5'" C5* C CH2 0 24.613 -17.454 -4.291 +XJS "O5'" O5* O O2 0 23.522 -16.674 -4.844 +XJS HN2 HN2 H H 0 19.148 -14.220 -5.549 +XJS HN3 HN3 H H 0 18.168 -20.917 -1.936 +XJS HN5 HN5 H H 0 23.482 -15.506 -0.229 +XJS H6 H6 H H 0 20.860 -18.008 -4.076 +XJS HN6 HN6 H H 0 21.707 -11.570 -0.545 +XJS H7 H7 H H 0 16.836 -15.172 -6.034 +XJS H7A H7A H H 0 16.654 -14.572 -4.572 +XJS H9 H9 H H 0 18.926 -10.980 -6.511 +XJS H9A H9A H H 0 19.925 -12.192 -6.377 +XJS "H1'" H1' H H 0 22.558 -20.600 -2.375 +XJS H10 H10 H H 0 19.050 -10.666 -4.168 +XJS H10A H10A H H 0 20.411 -10.397 -4.912 +XJS H12 H12 H H 0 20.783 -14.546 -3.529 +XJS H54 H54 H H 0 19.598 -14.848 -2.554 +XJS HO12 HO12 H H 0 25.163 -19.873 -6.255 +XJS H13 H13 H H 0 18.409 -13.269 -1.520 +XJS H13A H13A H H 0 17.935 -12.350 -2.698 +XJS H14 H14 H H 0 20.870 -14.424 -0.701 +XJS H55 H55 H H 0 22.000 -13.735 -1.554 +XJS H15 H15 H H 0 21.490 -16.512 -1.805 +XJS H15A H15A H H 0 22.753 -15.752 -2.348 +XJS H16 H16 H H 0 17.930 -11.076 -0.802 +XJS H16A H16A H H 0 19.062 -10.520 -1.722 +XJS H17 H17 H H 0 19.848 -12.308 0.305 +XJS H17A H17A H H 0 19.468 -10.836 0.733 +XJS "H2'" H2' H H 0 21.951 -20.894 -5.010 +XJS "H2'A" H2'A H H 0 23.181 -21.541 -4.268 +XJS H20 H20 H H 0 22.227 -19.009 0.721 +XJS H20A H20A H H 0 21.367 -18.217 -0.330 +XJS H21 H21 H H 0 23.579 -10.070 -0.341 +XJS H21A H21A H H 0 23.279 -8.532 -0.537 +XJS H22 H22 H H 0 20.465 -17.037 1.643 +XJS H22A H22A H H 0 21.048 -18.247 2.456 +XJS H23 H23 H H 0 22.574 -9.129 -2.801 +XJS H23A H23A H H 0 23.273 -10.520 -2.536 +XJS H26 H26 H H 0 24.292 -9.286 -6.099 +XJS H56 H56 H H 0 23.230 -9.784 -5.043 +XJS H27 H27 H H 0 24.189 -11.627 -6.109 +XJS H27A H27A H H 0 24.587 -11.664 -4.570 +XJS H57 H57 H H 0 25.639 -11.162 -5.651 +XJS H28 H28 H H 0 26.419 -8.543 -5.479 +XJS H58 H58 H H 0 26.781 -8.175 -3.986 +XJS H29 H29 H H 0 26.447 -6.217 -5.222 +XJS H29A H29A H H 0 25.332 -6.311 -4.092 +XJS H59 H59 H H 0 24.973 -6.683 -5.595 +XJS "H3'" H3' H H 0 23.155 -19.161 -5.791 +XJS H30 H30 H H 0 17.343 -20.163 0.683 +XJS H60 H60 H H 0 16.332 -18.956 0.577 +XJS H31 H31 H H 0 18.358 -16.349 1.530 +XJS H61 H61 H H 0 16.879 -16.803 1.236 +XJS H32 H32 H H 0 15.764 -20.272 2.418 +XJS H32A H32A H H 0 16.221 -18.841 2.939 +XJS H62 H62 H H 0 17.216 -20.077 3.036 +XJS H33 H33 H H 0 17.715 -15.515 -0.542 +XJS H33A H33A H H 0 17.350 -16.976 -1.050 +XJS H63 H63 H H 0 18.867 -16.585 -0.781 +XJS "H4'" H4' H H 0 24.899 -19.322 -3.510 +XJS "H5'" H5' H H 0 25.357 -17.500 -4.945 +XJS "H5'A" H5'A H H 0 24.951 -17.018 -3.468 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +XJS C1 C(C[6a]C[6a]2)(CC) +XJS N1 N[6a](C[5]C[5]O[5]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<2>,1|C<3>,2|C<4>,3|H<1>} +XJS O1 O(PO3)2 +XJS P1 P(OC)(OP)(O)2 +XJS C2 C[6a](N[6a]C[6a]C[5])(N[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>} +XJS N2 N(CCHH)(CCO)(H) +XJS O2 O(C[6a]N[6a]2) +XJS P2 P(OP)2(O)2 +XJS C3 C(CC[6a])(CHHN) +XJS N3 N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<2>,1|C<3>,1|C<4>} +XJS O3 O(PO3)2 +XJS P3 P(OP)(O)3 +XJS C4 C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +XJS N4 N(CCHH)2(CCO) +XJS O4 O(C[6a]C[6a]N[6a]) +XJS C5 C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CC){1|C<3>,1|C<4>,1|H<1>} +XJS N5 N(CCHH)(CCO)(H) +XJS O5 O(PO3) +XJS C6 C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|O<1>} +XJS N6 N(CCHH)(CCO)(H) +XJS O6 O(PO3) +XJS C7 C(NCH)(CC)(H)2 +XJS N7 N(CCHH)2(CCO) +XJS O7 O(PO3) +XJS C8 C(CCHH)(NCH)(O) +XJS N8 N(CCHH)2(CCO) +XJS O8 O(PO3) +XJS C9 C(CCHH)(CNO)(H)2 +XJS O9 O(PO3) +XJS "C1'" C[5](N[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>} +XJS C10 C(CCHH)(CNO)(H)2 +XJS O10 O(PO3) +XJS C11 C(CCHH)(NCC)(O) +XJS O11 O(PO3) +XJS C12 C(CCHH)(NCC)(H)2 +XJS O12 O(C[5]C[5]2H)(H) +XJS C13 C(CCHH)(NCC)(H)2 +XJS O13 O(CCN) +XJS C14 C(CHHN)2(H)2 +XJS O14 O(CCN) +XJS C15 C(CCHH)(NCH)(H)2 +XJS O15 O(CCN) +XJS C16 C(CHHN)2(H)2 +XJS O16 O(CCN) +XJS C17 C(CCHH)(NCH)(H)2 +XJS O17 O(CCN) +XJS C18 C(CCHH)(NCH)(O) +XJS O18 O(CCN) +XJS C19 C(CCHH)(NCH)(O) +XJS "C2'" C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(H)2{1|C<4>,1|H<1>,2|C<3>} +XJS C20 C(CCHH)(CNO)(H)2 +XJS C21 C(CCHH)(CNO)(H)2 +XJS C22 C(CCHH)(CNO)(H)2 +XJS C23 C(CCHH)(CNO)(H)2 +XJS C24 C(CCHH)(NCC)(O) +XJS C25 C(CCHH)(NCC)(O) +XJS C26 C(CH3)(NCC)(H)2 +XJS C27 C(CHHN)(H)3 +XJS C28 C(CH3)(NCC)(H)2 +XJS C29 C(CHHN)(H)3 +XJS "C3'" C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +XJS C30 C(CH3)(NCC)(H)2 +XJS C31 C(CH3)(NCC)(H)2 +XJS C32 C(CHHN)(H)3 +XJS C33 C(CHHN)(H)3 +XJS "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>} +XJS "O4'" O[5](C[5]N[6a]C[5]H)(C[5]C[5]CH){1|O<2>,2|C<3>,3|H<1>} +XJS "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +XJS "O5'" O(CC[5]HH)(PO3) +XJS HN2 H(NCC) +XJS HN3 H(N[6a]C[6a]2) +XJS HN5 H(NCC) +XJS H6 H(C[6a]C[6a]N[6a]) +XJS HN6 H(NCC) +XJS H7 H(CCHN) +XJS H7A H(CCHN) +XJS H9 H(CCCH) +XJS H9A H(CCCH) +XJS "H1'" H(C[5]N[6a]C[5]O[5]) +XJS H10 H(CCCH) +XJS H10A H(CCCH) +XJS H12 H(CCHN) +XJS H54 H(CCHN) +XJS HO12 H(OC[5]) +XJS H13 H(CCHN) +XJS H13A H(CCHN) +XJS H14 H(CCCH) +XJS H55 H(CCCH) +XJS H15 H(CCHN) +XJS H15A H(CCHN) +XJS H16 H(CCCH) +XJS H16A H(CCCH) +XJS H17 H(CCHN) +XJS H17A H(CCHN) +XJS "H2'" H(C[5]C[5]2H) +XJS "H2'A" H(C[5]C[5]2H) +XJS H20 H(CCCH) +XJS H20A H(CCCH) +XJS H21 H(CCCH) +XJS H21A H(CCCH) +XJS H22 H(CCCH) +XJS H22A H(CCCH) +XJS H23 H(CCCH) +XJS H23A H(CCCH) +XJS H26 H(CCHN) +XJS H56 H(CCHN) +XJS H27 H(CCHH) +XJS H27A H(CCHH) +XJS H57 H(CCHH) +XJS H28 H(CCHN) +XJS H58 H(CCHN) +XJS H29 H(CCHH) +XJS H29A H(CCHH) +XJS H59 H(CCHH) +XJS "H3'" H(C[5]C[5]2O) +XJS H30 H(CCHN) +XJS H60 H(CCHN) +XJS H31 H(CCHN) +XJS H61 H(CCHN) +XJS H32 H(CCHH) +XJS H32A H(CCHH) +XJS H62 H(CCHH) +XJS H33 H(CCHH) +XJS H33A H(CCHH) +XJS H63 H(CCHH) +XJS "H4'" H(C[5]C[5]O[5]C) +XJS "H5'" H(CC[5]HO) +XJS "H5'A" H(CC[5]HO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -XJS C1 C5 SINGLE n 1.438 0.0113 1.438 0.0113 -XJS N1 C2 SINGLE y 1.381 0.0100 1.381 0.0100 -XJS O1 P1 SINGLE n 1.604 0.0133 1.604 0.0133 -XJS P1 "O5'" SINGLE n 1.604 0.0133 1.604 0.0133 -XJS P1 O10 SINGLE n 1.493 0.0122 1.493 0.0122 -XJS C2 O2 DOUBLE n 1.224 0.0111 1.224 0.0111 -XJS C2 N3 SINGLE y 1.373 0.0100 1.373 0.0100 -XJS N2 C8 SINGLE n 1.336 0.0126 1.336 0.0126 -XJS O1 P2 SINGLE n 1.601 0.0114 1.601 0.0114 -XJS P2 O8 SINGLE n 1.493 0.0157 1.493 0.0157 -XJS C1 C3 TRIPLE n 1.192 0.0100 1.192 0.0100 -XJS P2 O3 SINGLE n 1.601 0.0114 1.601 0.0114 -XJS O3 P3 SINGLE n 1.614 0.0178 1.614 0.0178 -XJS P3 O7 SINGLE n 1.509 0.0200 1.509 0.0200 -XJS N3 C4 SINGLE y 1.376 0.0151 1.376 0.0151 -XJS C4 O4 DOUBLE n 1.239 0.0100 1.239 0.0100 -XJS N4 C13 SINGLE n 1.470 0.0100 1.470 0.0100 -XJS N4 C12 SINGLE n 1.470 0.0100 1.470 0.0100 -XJS C4 C5 SINGLE y 1.439 0.0100 1.439 0.0100 -XJS N5 C18 SINGLE n 1.337 0.0118 1.337 0.0118 -XJS N5 C15 SINGLE n 1.456 0.0109 1.456 0.0109 -XJS P3 O5 DOUBLE n 1.509 0.0200 1.509 0.0200 -XJS N1 C6 SINGLE y 1.378 0.0100 1.378 0.0100 -XJS C5 C6 DOUBLE y 1.385 0.0118 1.385 0.0118 -XJS P3 O6 SINGLE n 1.509 0.0200 1.509 0.0200 -XJS N2 C7 SINGLE n 1.457 0.0128 1.457 0.0128 -XJS C3 C7 SINGLE n 1.464 0.0133 1.464 0.0133 -XJS N7 C31 SINGLE n 1.470 0.0100 1.470 0.0100 -XJS N7 C30 SINGLE n 1.470 0.0100 1.470 0.0100 -XJS C8 C9 SINGLE n 1.506 0.0120 1.506 0.0120 -XJS C8 O13 DOUBLE n 1.229 0.0102 1.229 0.0102 -XJS N8 C24 SINGLE n 1.347 0.0100 1.347 0.0100 -XJS C9 C10 SINGLE n 1.499 0.0200 1.499 0.0200 -XJS P2 O9 DOUBLE n 1.493 0.0157 1.493 0.0157 -XJS N1 "C1'" SINGLE n 1.476 0.0163 1.476 0.0163 -XJS C10 C11 SINGLE n 1.506 0.0124 1.506 0.0124 -XJS N4 C11 SINGLE n 1.347 0.0100 1.347 0.0100 -XJS P1 O11 DOUBLE n 1.493 0.0122 1.493 0.0122 -XJS C12 C14 SINGLE n 1.515 0.0142 1.515 0.0142 -XJS O12 "C3'" SINGLE n 1.424 0.0100 1.424 0.0100 -XJS C13 C16 SINGLE n 1.515 0.0142 1.515 0.0142 -XJS C14 C15 SINGLE n 1.517 0.0117 1.517 0.0117 -XJS C11 O14 DOUBLE n 1.229 0.0102 1.229 0.0102 -XJS C16 C17 SINGLE n 1.517 0.0117 1.517 0.0117 -XJS O16 C19 DOUBLE n 1.229 0.0102 1.229 0.0102 -XJS N6 C17 SINGLE n 1.456 0.0109 1.456 0.0109 -XJS O15 C18 DOUBLE n 1.229 0.0102 1.229 0.0102 -XJS C18 C20 SINGLE n 1.506 0.0120 1.506 0.0120 -XJS O18 C25 DOUBLE n 1.229 0.0102 1.229 0.0102 -XJS N6 C19 SINGLE n 1.337 0.0118 1.337 0.0118 -XJS C19 C21 SINGLE n 1.506 0.0120 1.506 0.0120 -XJS "C1'" "C2'" SINGLE n 1.523 0.0130 1.523 0.0130 -XJS C20 C22 SINGLE n 1.499 0.0200 1.499 0.0200 -XJS C22 C25 SINGLE n 1.506 0.0124 1.506 0.0124 -XJS C21 C23 SINGLE n 1.499 0.0200 1.499 0.0200 -XJS O17 C24 DOUBLE n 1.229 0.0102 1.229 0.0102 -XJS C23 C24 SINGLE n 1.506 0.0124 1.506 0.0124 -XJS N7 C25 SINGLE n 1.347 0.0100 1.347 0.0100 -XJS N8 C26 SINGLE n 1.470 0.0100 1.470 0.0100 -XJS C26 C27 SINGLE n 1.508 0.0173 1.508 0.0173 -XJS N8 C28 SINGLE n 1.470 0.0100 1.470 0.0100 -XJS C28 C29 SINGLE n 1.508 0.0173 1.508 0.0173 -XJS "C2'" "C3'" SINGLE n 1.522 0.0100 1.522 0.0100 -XJS C30 C32 SINGLE n 1.508 0.0173 1.508 0.0173 -XJS C31 C33 SINGLE n 1.508 0.0173 1.508 0.0173 -XJS "C3'" "C4'" SINGLE n 1.526 0.0115 1.526 0.0115 -XJS "C4'" "O4'" SINGLE n 1.445 0.0100 1.445 0.0100 -XJS "C1'" "O4'" SINGLE n 1.422 0.0100 1.422 0.0100 -XJS "C4'" "C5'" SINGLE n 1.509 0.0100 1.509 0.0100 -XJS "C5'" "O5'" SINGLE n 1.450 0.0166 1.450 0.0166 -XJS N2 HN2 SINGLE n 1.016 0.0100 0.874 0.0200 -XJS N3 HN3 SINGLE n 1.016 0.0100 0.889 0.0200 -XJS N5 HN5 SINGLE n 1.016 0.0100 0.872 0.0200 -XJS C6 H6 SINGLE n 1.082 0.0130 0.935 0.0116 -XJS N6 HN6 SINGLE n 1.016 0.0100 0.872 0.0200 -XJS C7 H7 SINGLE n 1.089 0.0100 0.989 0.0100 -XJS C7 H7A SINGLE n 1.089 0.0100 0.989 0.0100 -XJS C9 H9 SINGLE n 1.089 0.0100 0.979 0.0159 -XJS C9 H9A SINGLE n 1.089 0.0100 0.979 0.0159 -XJS "C1'" "H1'" SINGLE n 1.089 0.0100 0.996 0.0200 -XJS C10 H10 SINGLE n 1.089 0.0100 0.979 0.0159 -XJS C10 H10A SINGLE n 1.089 0.0100 0.979 0.0159 -XJS C12 H12 SINGLE n 1.089 0.0100 0.981 0.0152 -XJS C12 H54 SINGLE n 1.089 0.0100 0.981 0.0152 -XJS O12 HO12 SINGLE n 0.970 0.0120 0.849 0.0200 -XJS C13 H13 SINGLE n 1.089 0.0100 0.981 0.0152 -XJS C13 H13A SINGLE n 1.089 0.0100 0.981 0.0152 -XJS C14 H14 SINGLE n 1.089 0.0100 0.979 0.0161 -XJS C14 H55 SINGLE n 1.089 0.0100 0.979 0.0161 -XJS C15 H15 SINGLE n 1.089 0.0100 0.981 0.0152 -XJS C15 H15A SINGLE n 1.089 0.0100 0.981 0.0152 -XJS C16 H16 SINGLE n 1.089 0.0100 0.979 0.0161 -XJS C16 H16A SINGLE n 1.089 0.0100 0.979 0.0161 -XJS C17 H17 SINGLE n 1.089 0.0100 0.981 0.0152 -XJS C17 H17A SINGLE n 1.089 0.0100 0.981 0.0152 -XJS "C2'" "H2'" SINGLE n 1.089 0.0100 0.982 0.0200 -XJS "C2'" "H2'A" SINGLE n 1.089 0.0100 0.982 0.0200 -XJS C20 H20 SINGLE n 1.089 0.0100 0.979 0.0159 -XJS C20 H20A SINGLE n 1.089 0.0100 0.979 0.0159 -XJS C21 H21 SINGLE n 1.089 0.0100 0.979 0.0159 -XJS C21 H21A SINGLE n 1.089 0.0100 0.979 0.0159 -XJS C22 H22 SINGLE n 1.089 0.0100 0.979 0.0159 -XJS C22 H22A SINGLE n 1.089 0.0100 0.979 0.0159 -XJS C23 H23 SINGLE n 1.089 0.0100 0.979 0.0159 -XJS C23 H23A SINGLE n 1.089 0.0100 0.979 0.0159 -XJS C26 H26 SINGLE n 1.089 0.0100 0.981 0.0152 -XJS C26 H56 SINGLE n 1.089 0.0100 0.981 0.0152 -XJS C27 H27 SINGLE n 1.089 0.0100 0.971 0.0145 -XJS C27 H27A SINGLE n 1.089 0.0100 0.971 0.0145 -XJS C27 H57 SINGLE n 1.089 0.0100 0.971 0.0145 -XJS C28 H28 SINGLE n 1.089 0.0100 0.981 0.0152 -XJS C28 H58 SINGLE n 1.089 0.0100 0.981 0.0152 -XJS C29 H29 SINGLE n 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1.50 -XJS "C2'" "C3'" "H3'" 110.862 1.50 -XJS "C4'" "C3'" "H3'" 110.775 1.50 -XJS N7 C30 C32 112.430 1.50 -XJS N7 C30 H30 109.007 1.50 -XJS N7 C30 H60 109.007 1.50 -XJS C32 C30 H30 109.135 1.50 -XJS C32 C30 H60 109.135 1.50 -XJS H30 C30 H60 107.838 1.50 -XJS N7 C31 C33 112.430 1.50 -XJS N7 C31 H31 109.007 1.50 -XJS N7 C31 H61 109.007 1.50 -XJS C33 C31 H31 109.135 1.50 -XJS C33 C31 H61 109.135 1.50 -XJS H31 C31 H61 107.838 1.50 -XJS C30 C32 H32 109.529 1.50 -XJS C30 C32 H32A 109.529 1.50 -XJS C30 C32 H62 109.529 1.50 -XJS H32 C32 H32A 109.415 1.50 -XJS H32 C32 H62 109.415 1.50 -XJS H32A C32 H62 109.415 1.50 -XJS C31 C33 H33 109.529 1.50 -XJS C31 C33 H33A 109.529 1.50 -XJS C31 C33 H63 109.529 1.50 -XJS H33 C33 H33A 109.415 1.50 -XJS H33 C33 H63 109.415 1.50 -XJS H33A C33 H63 109.415 1.50 -XJS "C3'" "C4'" "O4'" 105.770 1.50 -XJS "C3'" "C4'" "C5'" 114.866 1.63 -XJS "C3'" "C4'" "H4'" 109.069 1.50 -XJS "O4'" "C4'" "C5'" 109.615 1.50 -XJS "O4'" "C4'" "H4'" 108.698 1.50 -XJS "C5'" "C4'" "H4'" 108.268 1.50 -XJS "C4'" "O4'" "C1'" 109.692 1.50 -XJS "C4'" "C5'" "O5'" 109.342 1.50 -XJS "C4'" "C5'" "H5'" 109.624 1.50 -XJS "C4'" "C5'" "H5'A" 109.624 1.50 -XJS "O5'" "C5'" "H5'" 109.845 1.50 -XJS "O5'" "C5'" "H5'A" 109.845 1.50 -XJS "H5'" "C5'" "H5'A" 108.472 1.50 -XJS P1 "O5'" "C5'" 118.553 2.41 +XJS C5 C1 C3 180.000 3.00 +XJS C2 N1 C6 121.289 1.50 +XJS C2 N1 "C1'" 117.925 1.50 +XJS C6 N1 "C1'" 120.787 1.69 +XJS P1 O1 P2 133.108 3.00 +XJS O1 P1 "O5'" 100.137 3.00 +XJS O1 P1 O10 109.053 3.00 +XJS O1 P1 O11 109.053 3.00 +XJS "O5'" P1 O10 109.340 2.31 +XJS "O5'" P1 O11 109.340 2.31 +XJS O10 P1 O11 118.805 3.00 +XJS N1 C2 O2 123.015 1.50 +XJS N1 C2 N3 114.617 1.50 +XJS O2 C2 N3 122.367 1.50 +XJS C8 N2 C7 122.274 1.50 +XJS C8 N2 HN2 118.387 3.00 +XJS C7 N2 HN2 119.339 3.00 +XJS O1 P2 O8 108.634 3.00 +XJS O1 P2 O3 100.990 3.00 +XJS O1 P2 O9 108.634 3.00 +XJS O8 P2 O3 108.634 3.00 +XJS O8 P2 O9 119.776 1.50 +XJS O3 P2 O9 108.634 3.00 +XJS C1 C3 C7 180.000 3.00 +XJS C2 N3 C4 127.135 1.50 +XJS C2 N3 HN3 115.603 3.00 +XJS C4 N3 HN3 117.262 3.00 +XJS P2 O3 P3 132.613 3.00 +XJS O3 P3 O7 106.004 3.00 +XJS O3 P3 O5 106.004 3.00 +XJS O3 P3 O6 106.004 3.00 +XJS O7 P3 O5 112.609 3.00 +XJS O7 P3 O6 112.609 3.00 +XJS O5 P3 O6 112.609 3.00 +XJS N3 C4 O4 119.294 1.50 +XJS N3 C4 C5 116.040 1.50 +XJS O4 C4 C5 124.666 1.50 +XJS C13 N4 C12 116.265 3.00 +XJS C13 N4 C11 121.868 3.00 +XJS C12 N4 C11 121.868 3.00 +XJS C1 C5 C4 118.015 1.50 +XJS C1 C5 C6 122.105 1.50 +XJS C4 C5 C6 119.880 1.78 +XJS C18 N5 C15 124.354 3.00 +XJS C18 N5 HN5 117.506 3.00 +XJS C15 N5 HN5 118.140 3.00 +XJS N1 C6 C5 121.039 1.50 +XJS N1 C6 H6 118.907 1.83 +XJS C5 C6 H6 120.054 1.50 +XJS C17 N6 C19 124.354 3.00 +XJS C17 N6 HN6 118.140 3.00 +XJS C19 N6 HN6 117.506 3.00 +XJS N2 C7 C3 111.971 2.90 +XJS N2 C7 H7 108.547 1.50 +XJS N2 C7 H7A 108.547 1.50 +XJS C3 C7 H7 109.212 1.50 +XJS C3 C7 H7A 109.212 1.50 +XJS H7 C7 H7A 108.247 1.97 +XJS C31 N7 C30 116.558 1.50 +XJS C31 N7 C25 121.721 3.00 +XJS C30 N7 C25 121.721 3.00 +XJS N2 C8 C9 116.724 2.00 +XJS N2 C8 O13 121.672 1.50 +XJS C9 C8 O13 121.605 1.50 +XJS C24 N8 C26 121.721 3.00 +XJS C24 N8 C28 121.721 3.00 +XJS C26 N8 C28 116.558 1.50 +XJS C8 C9 C10 113.572 2.35 +XJS C8 C9 H9 108.933 1.50 +XJS C8 C9 H9A 108.933 1.50 +XJS C10 C9 H9 108.920 1.50 +XJS C10 C9 H9A 108.920 1.50 +XJS H9 C9 H9A 107.827 1.56 +XJS N1 "C1'" "C2'" 114.169 1.50 +XJS N1 "C1'" "O4'" 107.769 1.50 +XJS N1 "C1'" "H1'" 109.124 1.71 +XJS "C2'" "C1'" "O4'" 106.263 1.50 +XJS "C2'" "C1'" "H1'" 109.883 1.50 +XJS "O4'" "C1'" "H1'" 109.467 1.50 +XJS C9 C10 C11 112.367 2.10 +XJS C9 C10 H10 108.920 1.50 +XJS C9 C10 H10A 108.920 1.50 +XJS C11 C10 H10 108.725 3.00 +XJS C11 C10 H10A 108.725 3.00 +XJS H10 C10 H10A 107.827 1.56 +XJS C10 C11 N4 117.831 1.50 +XJS C10 C11 O14 120.535 1.50 +XJS N4 C11 O14 121.647 1.50 +XJS N4 C12 C14 112.919 1.76 +XJS N4 C12 H12 108.790 1.50 +XJS N4 C12 H54 108.790 1.50 +XJS C14 C12 H12 108.861 1.50 +XJS C14 C12 H54 108.861 1.50 +XJS H12 C12 H54 107.637 1.50 +XJS "C3'" O12 HO12 108.690 3.00 +XJS N4 C13 C16 112.919 1.76 +XJS N4 C13 H13 108.790 1.50 +XJS N4 C13 H13A 108.790 1.50 +XJS C16 C13 H13 108.861 1.50 +XJS C16 C13 H13A 108.861 1.50 +XJS H13 C13 H13A 107.637 1.50 +XJS C12 C14 C15 113.554 3.00 +XJS C12 C14 H14 108.948 1.50 +XJS C12 C14 H55 108.948 1.50 +XJS C15 C14 H14 108.968 1.50 +XJS C15 C14 H55 108.968 1.50 +XJS H14 C14 H55 107.601 2.35 +XJS N5 C15 C14 111.909 2.44 +XJS N5 C15 H15 108.989 1.50 +XJS N5 C15 H15A 108.989 1.50 +XJS C14 C15 H15 109.341 1.50 +XJS C14 C15 H15A 109.341 1.50 +XJS H15 C15 H15A 107.932 1.94 +XJS C13 C16 C17 113.554 3.00 +XJS C13 C16 H16 108.948 1.50 +XJS C13 C16 H16A 108.948 1.50 +XJS C17 C16 H16 108.968 1.50 +XJS C17 C16 H16A 108.968 1.50 +XJS H16 C16 H16A 107.601 2.35 +XJS C16 C17 N6 111.909 2.44 +XJS C16 C17 H17 109.341 1.50 +XJS C16 C17 H17A 109.341 1.50 +XJS N6 C17 H17 108.989 1.50 +XJS N6 C17 H17A 108.989 1.50 +XJS H17 C17 H17A 107.932 1.94 +XJS N5 C18 O15 121.672 1.50 +XJS N5 C18 C20 116.724 2.00 +XJS O15 C18 C20 121.605 1.50 +XJS O16 C19 N6 121.672 1.50 +XJS O16 C19 C21 121.605 1.50 +XJS N6 C19 C21 116.724 2.00 +XJS "C1'" "C2'" "C3'" 102.658 2.13 +XJS "C1'" "C2'" "H2'" 111.181 1.50 +XJS "C1'" "C2'" "H2'A" 111.181 1.50 +XJS "C3'" "C2'" "H2'" 111.287 1.86 +XJS "C3'" "C2'" "H2'A" 111.287 1.86 +XJS "H2'" "C2'" "H2'A" 109.095 1.50 +XJS C18 C20 C22 113.572 2.35 +XJS C18 C20 H20 108.933 1.50 +XJS C18 C20 H20A 108.933 1.50 +XJS C22 C20 H20 108.920 1.50 +XJS C22 C20 H20A 108.920 1.50 +XJS H20 C20 H20A 107.827 1.56 +XJS C19 C21 C23 113.572 2.35 +XJS C19 C21 H21 108.933 1.50 +XJS C19 C21 H21A 108.933 1.50 +XJS C23 C21 H21 108.920 1.50 +XJS C23 C21 H21A 108.920 1.50 +XJS H21 C21 H21A 107.827 1.56 +XJS C20 C22 C25 112.367 2.10 +XJS C20 C22 H22 108.920 1.50 +XJS C20 C22 H22A 108.920 1.50 +XJS C25 C22 H22 108.725 3.00 +XJS C25 C22 H22A 108.725 3.00 +XJS H22 C22 H22A 107.827 1.56 +XJS C21 C23 C24 112.367 2.10 +XJS C21 C23 H23 108.920 1.50 +XJS C21 C23 H23A 108.920 1.50 +XJS C24 C23 H23 108.725 3.00 +XJS C24 C23 H23A 108.725 3.00 +XJS H23 C23 H23A 107.827 1.56 +XJS N8 C24 O17 121.640 1.50 +XJS N8 C24 C23 117.837 1.50 +XJS O17 C24 C23 120.535 1.50 +XJS O18 C25 C22 120.529 1.50 +XJS O18 C25 N7 121.647 1.50 +XJS C22 C25 N7 117.837 1.50 +XJS N8 C26 C27 112.498 1.58 +XJS N8 C26 H26 108.938 1.50 +XJS N8 C26 H56 108.938 1.50 +XJS C27 C26 H26 109.092 1.50 +XJS C27 C26 H56 109.092 1.50 +XJS H26 C26 H56 107.827 1.50 +XJS C26 C27 H27 109.526 1.50 +XJS C26 C27 H27A 109.526 1.50 +XJS C26 C27 H57 109.526 1.50 +XJS H27 C27 H27A 109.405 1.50 +XJS H27 C27 H57 109.405 1.50 +XJS H27A C27 H57 109.405 1.50 +XJS N8 C28 C29 112.498 1.58 +XJS N8 C28 H28 108.938 1.50 +XJS N8 C28 H58 108.938 1.50 +XJS C29 C28 H28 109.092 1.50 +XJS C29 C28 H58 109.092 1.50 +XJS H28 C28 H58 107.827 1.50 +XJS C28 C29 H29 109.526 1.50 +XJS C28 C29 H29A 109.526 1.50 +XJS C28 C29 H59 109.526 1.50 +XJS H29 C29 H29A 109.405 1.50 +XJS H29 C29 H59 109.405 1.50 +XJS H29A C29 H59 109.405 1.50 +XJS O12 "C3'" "C2'" 110.452 3.00 +XJS O12 "C3'" "C4'" 110.611 3.00 +XJS O12 "C3'" "H3'" 110.786 1.88 +XJS "C2'" "C3'" "C4'" 102.581 1.50 +XJS "C2'" "C3'" "H3'" 110.938 1.50 +XJS "C4'" "C3'" "H3'" 110.734 1.65 +XJS N7 C30 C32 112.498 1.58 +XJS N7 C30 H30 108.938 1.50 +XJS N7 C30 H60 108.938 1.50 +XJS C32 C30 H30 109.092 1.50 +XJS C32 C30 H60 109.092 1.50 +XJS H30 C30 H60 107.827 1.50 +XJS N7 C31 C33 112.498 1.58 +XJS N7 C31 H31 108.938 1.50 +XJS N7 C31 H61 108.938 1.50 +XJS C33 C31 H31 109.092 1.50 +XJS C33 C31 H61 109.092 1.50 +XJS H31 C31 H61 107.827 1.50 +XJS C30 C32 H32 109.526 1.50 +XJS C30 C32 H32A 109.526 1.50 +XJS C30 C32 H62 109.526 1.50 +XJS H32 C32 H32A 109.405 1.50 +XJS H32 C32 H62 109.405 1.50 +XJS H32A C32 H62 109.405 1.50 +XJS C31 C33 H33 109.526 1.50 +XJS C31 C33 H33A 109.526 1.50 +XJS C31 C33 H63 109.526 1.50 +XJS H33 C33 H33A 109.405 1.50 +XJS H33 C33 H63 109.405 1.50 +XJS H33A C33 H63 109.405 1.50 +XJS "C3'" "C4'" "O4'" 105.546 1.50 +XJS "C3'" "C4'" "C5'" 113.954 2.40 +XJS "C3'" "C4'" "H4'" 109.033 1.50 +XJS "O4'" "C4'" "C5'" 110.351 1.93 +XJS "O4'" "C4'" "H4'" 108.778 1.50 +XJS "C5'" "C4'" "H4'" 108.351 1.59 +XJS "C4'" "O4'" "C1'" 109.881 1.50 +XJS "C4'" "C5'" "O5'" 109.454 1.61 +XJS "C4'" "C5'" "H5'" 109.589 1.50 +XJS "C4'" "C5'" "H5'A" 109.589 1.50 +XJS "O5'" "C5'" "H5'" 109.882 1.50 +XJS "O5'" "C5'" "H5'A" 109.882 1.50 +XJS "H5'" "C5'" "H5'A" 108.471 1.50 +XJS P1 "O5'" "C5'" 116.362 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -540,61 +675,59 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -XJS other_tor_1 C3 C1 C5 C4 90.000 10.0 1 -XJS other_tor_3 C5 C1 C3 C7 180.000 10.0 1 -XJS sp3_sp3_44 P2 O3 P3 O7 -60.000 10.0 3 -XJS const_16 O4 C4 C5 C1 0.000 10.0 2 -XJS sp2_sp2_13 C10 C11 N4 C13 180.000 5.0 2 -XJS sp2_sp3_8 C13 N4 C12 C14 120.000 10.0 6 -XJS sp2_sp3_2 C12 N4 C13 C16 120.000 10.0 6 -XJS const_19 C1 C5 C6 N1 180.000 10.0 2 -XJS sp2_sp3_14 C18 N5 C15 C14 120.000 10.0 6 -XJS sp2_sp2_7 O15 C18 N5 C15 0.000 5.0 2 -XJS sp2_sp3_56 C19 N6 C17 C16 120.000 10.0 6 -XJS sp2_sp2_19 O16 C19 N6 C17 0.000 5.0 2 -XJS const_21 C5 C6 N1 C2 0.000 10.0 2 -XJS sp2_sp3_43 C2 N1 "C1'" "C2'" 150.000 10.0 6 -XJS const_sp2_sp2_3 O2 C2 N1 C6 180.000 5.0 2 -XJS sp2_sp2_23 O18 C25 N7 C31 0.000 5.0 2 -XJS sp2_sp3_32 C31 N7 C30 C32 120.000 10.0 6 -XJS sp2_sp3_26 C30 N7 C31 C33 120.000 10.0 6 -XJS sp2_sp3_38 N2 C8 C9 C10 120.000 10.0 6 -XJS sp2_sp2_11 O17 C24 N8 C26 0.000 5.0 2 -XJS sp2_sp3_86 C24 N8 C26 C27 120.000 10.0 6 -XJS sp2_sp3_92 C24 N8 C28 C29 120.000 10.0 6 -XJS sp3_sp3_49 C11 C10 C9 C8 180.000 10.0 3 -XJS sp3_sp3_4 N1 "C1'" "C2'" "C3'" -60.000 10.0 3 -XJS sp3_sp3_152 N1 "C1'" "O4'" "C4'" 60.000 10.0 3 -XJS sp3_sp3_32 P2 O1 P1 "O5'" -60.000 10.0 3 -XJS sp3_sp3_37 P1 O1 P2 O8 180.000 10.0 3 -XJS sp2_sp3_50 N4 C11 C10 C9 120.000 10.0 6 -XJS sp3_sp3_58 N4 C12 C14 C15 180.000 10.0 3 -XJS sp3_sp3_67 "C2'" "C3'" O12 HO12 180.000 10.0 3 -XJS sp3_sp3_70 N4 C13 C16 C17 180.000 10.0 3 -XJS sp3_sp3_79 C12 C14 C15 N5 180.000 10.0 3 -XJS sp3_sp3_34 "C5'" "O5'" P1 O1 180.000 10.0 3 -XJS sp3_sp3_88 C13 C16 C17 N6 180.000 10.0 3 -XJS sp2_sp3_62 N5 C18 C20 C22 120.000 10.0 6 -XJS sp2_sp3_68 O16 C19 C21 C23 120.000 10.0 6 -XJS sp3_sp3_11 "C1'" "C2'" "C3'" O12 60.000 10.0 3 -XJS const_sp2_sp2_7 O2 C2 N3 C4 180.000 5.0 2 -XJS sp3_sp3_97 C18 C20 C22 C25 180.000 10.0 3 -XJS sp3_sp3_106 C19 C21 C23 C24 180.000 10.0 3 -XJS sp2_sp3_74 O18 C25 C22 C20 120.000 10.0 6 -XJS sp2_sp3_80 N8 C24 C23 C21 120.000 10.0 6 -XJS sp3_sp3_115 N8 C26 C27 H27 180.000 10.0 3 -XJS sp3_sp3_124 N8 C28 C29 H29 180.000 10.0 3 -XJS sp2_sp3_20 C8 N2 C7 C3 120.000 10.0 6 -XJS sp2_sp2_1 C9 C8 N2 C7 180.000 5.0 2 -XJS sp3_sp3_23 O12 "C3'" "C4'" "C5'" 60.000 10.0 3 -XJS sp3_sp3_133 N7 C30 C32 H32 180.000 10.0 3 -XJS sp3_sp3_142 N7 C31 C33 H33 180.000 10.0 3 -XJS sp3_sp3_29 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 -XJS sp3_sp3_154 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 -XJS sp3_sp3_163 "C4'" "C5'" "O5'" P1 180.000 10.0 3 -XJS sp3_sp3_40 P3 O3 P2 O1 180.000 10.0 3 -XJS sp3_sp3_46 C1 C3 C7 N2 180.000 10.0 3 -XJS const_11 O4 C4 N3 C2 180.000 10.0 2 +XJS sp3_sp3_1 P2 O3 P3 O7 -60.000 10.0 3 +XJS const_0 O4 C4 C5 C1 0.000 0.0 1 +XJS sp2_sp2_1 C10 C11 N4 C13 180.000 5.0 2 +XJS sp2_sp3_1 C13 N4 C12 C14 120.000 20.0 6 +XJS sp2_sp3_2 C12 N4 C13 C16 120.000 20.0 6 +XJS const_1 C1 C5 C6 N1 180.000 0.0 1 +XJS sp2_sp3_3 C18 N5 C15 C14 120.000 20.0 6 +XJS sp2_sp2_2 O15 C18 N5 C15 0.000 5.0 2 +XJS sp2_sp3_4 C19 N6 C17 C16 120.000 20.0 6 +XJS sp2_sp2_3 O16 C19 N6 C17 0.000 5.0 2 +XJS const_2 C5 C6 N1 C2 0.000 0.0 1 +XJS sp2_sp3_5 C2 N1 "C1'" "C2'" 150.000 20.0 6 +XJS const_3 O2 C2 N1 C6 180.000 0.0 1 +XJS sp2_sp2_4 O18 C25 N7 C31 0.000 5.0 2 +XJS sp2_sp3_6 C31 N7 C30 C32 120.000 20.0 6 +XJS sp2_sp3_7 C30 N7 C31 C33 120.000 20.0 6 +XJS sp2_sp3_8 N2 C8 C9 C10 120.000 20.0 6 +XJS sp2_sp2_5 O17 C24 N8 C26 0.000 5.0 2 +XJS sp2_sp3_9 C24 N8 C26 C27 120.000 20.0 6 +XJS sp2_sp3_10 C24 N8 C28 C29 120.000 20.0 6 +XJS sp3_sp3_2 C11 C10 C9 C8 180.000 10.0 3 +XJS sp3_sp3_3 N1 "C1'" "C2'" "C3'" -60.000 10.0 3 +XJS sp3_sp3_4 N1 "C1'" "O4'" "C4'" 60.000 10.0 3 +XJS sp3_sp3_5 P2 O1 P1 "O5'" -60.000 10.0 3 +XJS sp3_sp3_6 P1 O1 P2 O8 180.000 10.0 3 +XJS sp2_sp3_11 N4 C11 C10 C9 120.000 20.0 6 +XJS sp3_sp3_7 N4 C12 C14 C15 180.000 10.0 3 +XJS sp3_sp3_8 "C2'" "C3'" O12 HO12 180.000 10.0 3 +XJS sp3_sp3_9 N4 C13 C16 C17 180.000 10.0 3 +XJS sp3_sp3_10 C12 C14 C15 N5 180.000 10.0 3 +XJS sp3_sp3_11 "C5'" "O5'" P1 O1 180.000 10.0 3 +XJS sp3_sp3_12 C13 C16 C17 N6 180.000 10.0 3 +XJS sp2_sp3_12 N5 C18 C20 C22 120.000 20.0 6 +XJS sp2_sp3_13 O16 C19 C21 C23 120.000 20.0 6 +XJS sp3_sp3_13 "C1'" "C2'" "C3'" O12 60.000 10.0 3 +XJS const_4 O2 C2 N3 C4 180.000 0.0 1 +XJS sp3_sp3_14 C18 C20 C22 C25 180.000 10.0 3 +XJS sp3_sp3_15 C19 C21 C23 C24 180.000 10.0 3 +XJS sp2_sp3_14 O18 C25 C22 C20 120.000 20.0 6 +XJS sp2_sp3_15 N8 C24 C23 C21 120.000 20.0 6 +XJS sp3_sp3_16 N8 C26 C27 H27 180.000 10.0 3 +XJS sp3_sp3_17 N8 C28 C29 H29 180.000 10.0 3 +XJS sp2_sp3_16 C8 N2 C7 C3 120.000 20.0 6 +XJS sp2_sp2_6 C9 C8 N2 C7 180.000 5.0 2 +XJS sp3_sp3_18 O12 "C3'" "C4'" "C5'" 60.000 10.0 3 +XJS sp3_sp3_19 N7 C30 C32 H32 180.000 10.0 3 +XJS sp3_sp3_20 N7 C31 C33 H33 180.000 10.0 3 +XJS sp3_sp3_21 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 +XJS sp3_sp3_22 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +XJS sp3_sp3_23 "C4'" "C5'" "O5'" P1 180.000 10.0 3 +XJS sp3_sp3_24 P3 O3 P2 O1 180.000 10.0 3 +XJS const_5 O4 C4 N3 C2 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -603,96 +736,118 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -XJS chir_1 P1 O1 "O5'" O10 both -XJS chir_2 P2 O1 O3 O8 both -XJS chir_3 P3 O3 O7 O6 both -XJS chir_4 "C1'" "O4'" N1 "C2'" negative -XJS chir_5 "C3'" O12 "C4'" "C2'" positive -XJS chir_6 "C4'" "O4'" "C3'" "C5'" negative +XJS chir_1 P1 O1 "O5'" O10 both +XJS chir_2 P2 O1 O3 O8 both +XJS chir_3 "C1'" "O4'" N1 "C2'" negative +XJS chir_4 "C3'" O12 "C4'" "C2'" positive +XJS chir_5 "C4'" "O4'" "C3'" "C5'" negative +XJS chir_6 P3 O3 O7 O6 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -XJS plan-1 C1 0.020 -XJS plan-1 "C1'" 0.020 -XJS plan-1 C2 0.020 -XJS plan-1 C4 0.020 -XJS plan-1 C5 0.020 -XJS plan-1 C6 0.020 -XJS plan-1 H6 0.020 -XJS plan-1 HN3 0.020 -XJS plan-1 N1 0.020 -XJS plan-1 N3 0.020 -XJS plan-1 O2 0.020 -XJS plan-1 O4 0.020 -XJS plan-2 C7 0.020 -XJS plan-2 C8 0.020 -XJS plan-2 HN2 0.020 -XJS plan-2 N2 0.020 -XJS plan-3 C11 0.020 -XJS plan-3 C12 0.020 -XJS plan-3 C13 0.020 -XJS plan-3 N4 0.020 -XJS plan-4 C15 0.020 -XJS plan-4 C18 0.020 -XJS plan-4 HN5 0.020 -XJS plan-4 N5 0.020 -XJS plan-5 C17 0.020 -XJS plan-5 C19 0.020 -XJS plan-5 HN6 0.020 -XJS plan-5 N6 0.020 -XJS plan-6 C25 0.020 -XJS plan-6 C30 0.020 -XJS plan-6 C31 0.020 -XJS plan-6 N7 0.020 -XJS plan-7 C8 0.020 -XJS plan-7 C9 0.020 -XJS plan-7 N2 0.020 -XJS plan-7 O13 0.020 -XJS plan-8 C24 0.020 -XJS plan-8 C26 0.020 -XJS plan-8 C28 0.020 -XJS plan-8 N8 0.020 -XJS plan-9 C10 0.020 -XJS plan-9 C11 0.020 -XJS plan-9 N4 0.020 -XJS plan-9 O14 0.020 -XJS plan-10 C18 0.020 -XJS plan-10 C20 0.020 -XJS plan-10 N5 0.020 -XJS plan-10 O15 0.020 -XJS plan-11 C19 0.020 -XJS plan-11 C21 0.020 -XJS plan-11 N6 0.020 -XJS plan-11 O16 0.020 -XJS plan-12 C23 0.020 -XJS plan-12 C24 0.020 -XJS plan-12 N8 0.020 -XJS plan-12 O17 0.020 -XJS plan-13 C22 0.020 -XJS plan-13 C25 0.020 -XJS plan-13 N7 0.020 -XJS plan-13 O18 0.020 +XJS plan-1 C1 0.020 +XJS plan-1 "C1'" 0.020 +XJS plan-1 C2 0.020 +XJS plan-1 C4 0.020 +XJS plan-1 C5 0.020 +XJS plan-1 C6 0.020 +XJS plan-1 H6 0.020 +XJS plan-1 HN3 0.020 +XJS plan-1 N1 0.020 +XJS plan-1 N3 0.020 +XJS plan-1 O2 0.020 +XJS plan-1 O4 0.020 +XJS plan-2 C7 0.020 +XJS plan-2 C8 0.020 +XJS plan-2 HN2 0.020 +XJS plan-2 N2 0.020 +XJS plan-3 C11 0.020 +XJS plan-3 C12 0.020 +XJS plan-3 C13 0.020 +XJS plan-3 N4 0.020 +XJS plan-4 C15 0.020 +XJS plan-4 C18 0.020 +XJS plan-4 HN5 0.020 +XJS plan-4 N5 0.020 +XJS plan-5 C17 0.020 +XJS plan-5 C19 0.020 +XJS plan-5 HN6 0.020 +XJS plan-5 N6 0.020 +XJS plan-6 C25 0.020 +XJS plan-6 C30 0.020 +XJS plan-6 C31 0.020 +XJS plan-6 N7 0.020 +XJS plan-7 C8 0.020 +XJS plan-7 C9 0.020 +XJS plan-7 N2 0.020 +XJS plan-7 O13 0.020 +XJS plan-8 C24 0.020 +XJS plan-8 C26 0.020 +XJS plan-8 C28 0.020 +XJS plan-8 N8 0.020 +XJS plan-9 C10 0.020 +XJS plan-9 C11 0.020 +XJS plan-9 N4 0.020 +XJS plan-9 O14 0.020 +XJS plan-10 C18 0.020 +XJS plan-10 C20 0.020 +XJS plan-10 N5 0.020 +XJS plan-10 O15 0.020 +XJS plan-11 C19 0.020 +XJS plan-11 C21 0.020 +XJS plan-11 N6 0.020 +XJS plan-11 O16 0.020 +XJS plan-12 C23 0.020 +XJS plan-12 C24 0.020 +XJS plan-12 N8 0.020 +XJS plan-12 O17 0.020 +XJS plan-13 C22 0.020 +XJS plan-13 C25 0.020 +XJS plan-13 N7 0.020 +XJS plan-13 O18 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +XJS ring-1 N1 YES +XJS ring-1 C2 YES +XJS ring-1 N3 YES +XJS ring-1 C4 YES +XJS ring-1 C5 YES +XJS ring-1 C6 YES +XJS ring-2 C1' NO +XJS ring-2 C2' NO +XJS ring-2 C3' NO +XJS ring-2 C4' NO +XJS ring-2 O4' NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -XJS SMILES ACDLabs 12.01 O=C(N(CC)CC)CCC(=O)NCCCN(C(=O)CCC(=O)NCC#CC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CCCNC(=O)CCC(=O)N(CC)CC -XJS SMILES_CANONICAL CACTVS 3.370 CCN(CC)C(=O)CCC(=O)NCCCN(CCCNC(=O)CCC(=O)N(CC)CC)C(=O)CCC(=O)NCC#CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O -XJS SMILES CACTVS 3.370 CCN(CC)C(=O)CCC(=O)NCCCN(CCCNC(=O)CCC(=O)N(CC)CC)C(=O)CCC(=O)NCC#CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O -XJS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 CCN(CC)C(=O)CCC(=O)NCCCN(CCCNC(=O)CCC(=O)N(CC)CC)C(=O)CCC(=O)NCC#CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O -XJS SMILES "OpenEye OEToolkits" 1.7.0 CCN(CC)C(=O)CCC(=O)NCCCN(CCCNC(=O)CCC(=O)N(CC)CC)C(=O)CCC(=O)NCC#CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O -XJS InChI InChI 1.03 InChI=1S/C38H63N8O20P3/c1-5-43(6-2)33(51)16-13-31(49)40-20-10-22-45(23-11-21-41-32(50)14-17-34(52)44(7-3)8-4)35(53)18-15-30(48)39-19-9-12-27-25-46(38(55)42-37(27)54)36-24-28(47)29(64-36)26-63-68(59,60)66-69(61,62)65-67(56,57)58/h25,28-29,36,47H,5-8,10-11,13-24,26H2,1-4H3,(H,39,48)(H,40,49)(H,41,50)(H,59,60)(H,61,62)(H,42,54,55)(H2,56,57,58)/t28-,29+,36+/m0/s1 -XJS InChIKey InChI 1.03 FRKZJUQJYOJKOB-CMUUVTEDSA-N +XJS SMILES ACDLabs 12.01 "O=C(N(CC)CC)CCC(=O)NCCCN(C(=O)CCC(=O)NCC#CC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CCCNC(=O)CCC(=O)N(CC)CC" +XJS SMILES_CANONICAL CACTVS 3.370 "CCN(CC)C(=O)CCC(=O)NCCCN(CCCNC(=O)CCC(=O)N(CC)CC)C(=O)CCC(=O)NCC#CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O" +XJS SMILES CACTVS 3.370 "CCN(CC)C(=O)CCC(=O)NCCCN(CCCNC(=O)CCC(=O)N(CC)CC)C(=O)CCC(=O)NCC#CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O" +XJS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCN(CC)C(=O)CCC(=O)NCCCN(CCCNC(=O)CCC(=O)N(CC)CC)C(=O)CCC(=O)NCC#CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O" +XJS SMILES "OpenEye OEToolkits" 1.7.0 "CCN(CC)C(=O)CCC(=O)NCCCN(CCCNC(=O)CCC(=O)N(CC)CC)C(=O)CCC(=O)NCC#CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O" +XJS InChI InChI 1.03 +;InChI=1S/C38H63N8O20P3/c1-5-43(6-2)33(51)16-13-31(49)40-20-10-22-45(23-11-21-41-32(50)14-17-34(52)44(7-3)8-4)35(53)18-15-30(48)39-19-9-12-27-25-46(38(55)42-37(27)54)36-24-28(47)29(64-36)26-63-68(59,60)66-69(61,62)65-67(56,57)58/h25,28-29,36,47H,5-8,10-11,13-24,26H2,1-4H3,(H,39,48)(H,40,49)(H,41,50)(H,59,60)(H,61,62)(H,42,54,55)(H2,56,57,58)/t28-,29+,36+/m0/s1 +; +XJS InChIKey InChI 1.03 FRKZJUQJYOJKOB-CMUUVTEDSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -XJS acedrg 243 "dictionary generator" -XJS acedrg_database 11 "data source" -XJS rdkit 2017.03.2 "Chemoinformatics tool" -XJS refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +XJS acedrg 326 "dictionary generator" +XJS acedrg_database 12 "data source" +XJS rdkit 2023.03.3 "Chemoinformatics tool" +XJS servalcat 0.4.120 'optimization tool' diff --git a/x/XKY.cif b/x/XKY.cif index cdb02a30e..8a031ef33 100644 --- a/x/XKY.cif +++ b/x/XKY.cif @@ -7,57 +7,77 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -XKY XKY (4S)-imidazolidine-4-carbonitrile NON-POLYMER 14 7 . +XKY XKY "(4S)-imidazolidine-4-carbonitrile" NON-POLYMER 14 7 . data_comp_XKY loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -XKY N01 N NSP 0 -22.719 42.410 14.717 -XKY C02 C CSP 0 -23.588 42.039 14.062 -XKY C03 C CH1 0 -24.753 41.589 13.286 -XKY C04 C CH2 0 -25.828 42.666 13.177 -XKY N05 N NT1 0 -27.068 41.900 13.034 -XKY C06 C CH2 0 -26.867 40.509 13.471 -XKY N07 N NT1 0 -25.469 40.479 13.924 -XKY H031 H H 0 -24.428 41.325 12.388 -XKY H041 H H 0 -25.860 43.225 13.982 -XKY H042 H H 0 -25.684 43.236 12.392 -XKY H051 H H 0 -27.697 42.331 13.462 -XKY H061 H H 0 -26.994 39.902 12.730 -XKY H062 H H 0 -27.463 40.296 14.202 -XKY H071 H H 0 -25.070 39.687 13.857 +XKY N01 N1 N NSP 0 2.612 -0.172 1.450 +XKY C02 C1 C CSP 0 1.826 0.166 0.701 +XKY C03 C2 C CH1 0 0.801 0.606 -0.276 +XKY C04 C3 C CH2 0 -0.483 1.090 0.406 +XKY N05 N2 N N31 0 -1.291 -0.122 0.497 +XKY C06 C4 C CH2 0 -0.967 -0.985 -0.647 +XKY N07 N3 N N31 0 0.356 -0.524 -1.098 +XKY H031 H031 H H 0 1.186 1.308 -0.835 +XKY H041 H041 H H 0 -0.940 1.772 -0.135 +XKY H042 H042 H H 0 -0.301 1.454 1.301 +XKY H051 H051 H H 0 -2.126 0.096 0.554 +XKY H061 H061 H H 0 -1.624 -0.878 -1.352 +XKY H062 H062 H H 0 -0.930 -1.914 -0.374 +XKY H071 H071 H H 0 0.410 -0.382 -1.964 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +XKY N01 N(CC[5]) +XKY C02 C(C[5]C[5]N[5]H)(N) +XKY C03 C[5](C[5]N[5]HH)(N[5]C[5]H)(CN)(H){3|H<1>} +XKY C04 C[5](C[5]N[5]CH)(N[5]C[5]H)(H)2{3|H<1>} +XKY N05 N[5](C[5]C[5]HH)(C[5]N[5]HH)(H){1|C<2>,2|H<1>} +XKY C06 C[5](N[5]C[5]H)2(H)2{1|C<2>,3|H<1>} +XKY N07 N[5](C[5]C[5]CH)(C[5]N[5]HH)(H){3|H<1>} +XKY H031 H(C[5]C[5]N[5]C) +XKY H041 H(C[5]C[5]N[5]H) +XKY H042 H(C[5]C[5]N[5]H) +XKY H051 H(N[5]C[5]2) +XKY H061 H(C[5]N[5]2H) +XKY H062 H(C[5]N[5]2H) +XKY H071 H(N[5]C[5]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -XKY N01 C02 TRIPLE n 1.149 0.0200 1.149 0.0200 -XKY C02 C03 SINGLE n 1.470 0.0108 1.470 0.0108 -XKY C03 C04 SINGLE n 1.526 0.0187 1.526 0.0187 -XKY C04 N05 SINGLE n 1.464 0.0100 1.464 0.0100 -XKY N05 C06 SINGLE n 1.470 0.0145 1.470 0.0145 -XKY C06 N07 SINGLE n 1.470 0.0145 1.470 0.0145 -XKY C03 N07 SINGLE n 1.468 0.0152 1.468 0.0152 -XKY C03 H031 SINGLE n 1.089 0.0100 0.991 0.0142 -XKY C04 H041 SINGLE n 1.089 0.0100 0.980 0.0174 -XKY C04 H042 SINGLE n 1.089 0.0100 0.980 0.0174 -XKY N05 H051 SINGLE n 1.036 0.0160 0.874 0.0200 -XKY C06 H061 SINGLE n 1.089 0.0100 0.966 0.0125 -XKY C06 H062 SINGLE n 1.089 0.0100 0.966 0.0125 -XKY N07 H071 SINGLE n 1.036 0.0160 0.890 0.0200 +XKY N01 C02 TRIPLE n 1.137 0.0100 1.137 0.0100 +XKY C02 C03 SINGLE n 1.482 0.0100 1.482 0.0100 +XKY C03 C04 SINGLE n 1.532 0.0197 1.532 0.0197 +XKY C04 N05 SINGLE n 1.461 0.0193 1.461 0.0193 +XKY N05 C06 SINGLE n 1.469 0.0150 1.469 0.0150 +XKY C06 N07 SINGLE n 1.469 0.0150 1.469 0.0150 +XKY C03 N07 SINGLE n 1.465 0.0161 1.465 0.0161 +XKY C03 H031 SINGLE n 1.092 0.0100 0.977 0.0100 +XKY C04 H041 SINGLE n 1.092 0.0100 0.983 0.0138 +XKY C04 H042 SINGLE n 1.092 0.0100 0.983 0.0138 +XKY N05 H051 SINGLE n 1.018 0.0520 0.864 0.0200 +XKY C06 H061 SINGLE n 1.092 0.0100 0.969 0.0129 +XKY C06 H062 SINGLE n 1.092 0.0100 0.969 0.0129 +XKY N07 H071 SINGLE n 1.018 0.0520 0.879 0.0200 loop_ _chem_comp_angle.comp_id @@ -66,31 +86,31 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -XKY N01 C02 C03 177.846 1.50 -XKY C02 C03 C04 111.690 2.21 -XKY C02 C03 N07 112.395 3.00 -XKY C02 C03 H031 107.056 3.00 -XKY C04 C03 N07 103.104 2.01 -XKY C04 C03 H031 110.594 1.50 -XKY N07 C03 H031 110.535 1.50 -XKY C03 C04 N05 103.104 2.01 -XKY C03 C04 H041 111.189 1.50 -XKY C03 C04 H042 111.189 1.50 -XKY N05 C04 H041 110.393 1.50 -XKY N05 C04 H042 110.393 1.50 -XKY H041 C04 H042 109.115 1.50 -XKY C04 N05 C06 109.056 3.00 -XKY C04 N05 H051 107.738 2.27 -XKY C06 N05 H051 114.884 3.00 -XKY N05 C06 N07 103.464 2.71 -XKY N05 C06 H061 110.535 1.50 -XKY N05 C06 H062 110.535 1.50 -XKY N07 C06 H061 110.535 1.50 -XKY N07 C06 H062 110.535 1.50 -XKY H061 C06 H062 111.548 2.37 -XKY C06 N07 C03 109.056 3.00 -XKY C06 N07 H071 114.884 3.00 -XKY C03 N07 H071 114.884 3.00 +XKY N01 C02 C03 180.000 3.00 +XKY C02 C03 C04 111.454 3.00 +XKY C02 C03 N07 110.487 1.50 +XKY C02 C03 H031 108.013 3.00 +XKY C04 C03 N07 103.539 3.00 +XKY C04 C03 H031 110.459 3.00 +XKY N07 C03 H031 110.462 1.67 +XKY C03 C04 N05 103.539 3.00 +XKY C03 C04 H041 111.117 1.50 +XKY C03 C04 H042 111.117 1.50 +XKY N05 C04 H041 110.448 1.50 +XKY N05 C04 H042 110.448 1.50 +XKY H041 C04 H042 109.040 1.50 +XKY C04 N05 C06 108.354 3.00 +XKY C04 N05 H051 109.264 3.00 +XKY C06 N05 H051 114.363 3.00 +XKY N05 C06 N07 103.231 3.00 +XKY N05 C06 H061 110.706 1.50 +XKY N05 C06 H062 110.706 1.50 +XKY N07 C06 H061 110.706 1.50 +XKY N07 C06 H062 110.706 1.50 +XKY H061 C06 H062 110.154 3.00 +XKY C06 N07 C03 108.354 3.00 +XKY C06 N07 H071 114.363 3.00 +XKY C03 N07 H071 114.363 3.00 loop_ _chem_comp_tor.comp_id @@ -102,11 +122,11 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -XKY sp3_sp3_4 C02 C03 C04 N05 -60.000 10.0 3 -XKY sp3_sp3_30 C02 C03 N07 C06 60.000 10.0 3 -XKY sp3_sp3_10 C03 C04 N05 C06 -60.000 10.0 3 -XKY sp3_sp3_16 N07 C06 N05 C04 60.000 10.0 3 -XKY sp3_sp3_22 N05 C06 N07 C03 -60.000 10.0 3 +XKY sp3_sp3_1 C02 C03 C04 N05 -60.000 10.0 3 +XKY sp3_sp3_2 C02 C03 N07 C06 60.000 10.0 3 +XKY sp3_sp3_3 C03 C04 N05 C06 -60.000 10.0 3 +XKY sp3_sp3_4 N07 C06 N05 C04 60.000 10.0 3 +XKY sp3_sp3_5 N05 C06 N07 C03 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -116,30 +136,41 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -XKY chir_1 C03 N07 C02 C04 positive +XKY chir_1 C03 N07 C02 C04 positive XKY chir_2 N05 C06 C04 H051 both XKY chir_3 N07 C06 C03 H071 both +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +XKY ring-1 C03 NO +XKY ring-1 C04 NO +XKY ring-1 N05 NO +XKY ring-1 C06 NO +XKY ring-1 N07 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -XKY SMILES ACDLabs 12.01 N#CC1NCNC1 -XKY InChI InChI 1.03 InChI=1S/C4H7N3/c5-1-4-2-6-3-7-4/h4,6-7H,2-3H2 -XKY InChIKey InChI 1.03 FEQLHIQTBHWUKN-UHFFFAOYSA-N -XKY SMILES_CANONICAL CACTVS 3.385 N#C[C@@H]1CNCN1 -XKY SMILES CACTVS 3.385 N#C[CH]1CNCN1 -XKY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C1[C@H](NCN1)C#N -XKY SMILES "OpenEye OEToolkits" 2.0.7 C1C(NCN1)C#N +XKY SMILES ACDLabs 12.01 "N#CC1NCNC1" +XKY InChI InChI 1.03 "InChI=1S/C4H7N3/c5-1-4-2-6-3-7-4/h4,6-7H,2-3H2" +XKY InChIKey InChI 1.03 FEQLHIQTBHWUKN-UHFFFAOYSA-N +XKY SMILES_CANONICAL CACTVS 3.385 "N#C[C@@H]1CNCN1" +XKY SMILES CACTVS 3.385 "N#C[CH]1CNCN1" +XKY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1[C@H](NCN1)C#N" +XKY SMILES "OpenEye OEToolkits" 2.0.7 "C1C(NCN1)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -XKY acedrg 243 "dictionary generator" -XKY acedrg_database 11 "data source" -XKY rdkit 2017.03.2 "Chemoinformatics tool" -XKY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +XKY acedrg 326 "dictionary generator" +XKY acedrg_database 12 "data source" +XKY rdkit 2023.03.3 "Chemoinformatics tool" +XKY servalcat 0.4.120 'optimization tool' diff --git a/x/XNV.cif b/x/XNV.cif index d1da39c0c..a088c30a2 100644 --- a/x/XNV.cif +++ b/x/XNV.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,169 +7,245 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -XNV XNV "ethyl (4R)-4-({(2S)-2-[3-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-2-oxopyridin-1(2H)-yl]pent-4-ynoyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate" NON-POLYMER 69 38 . -# +XNV XNV "ethyl (4R)-4-({(2S)-2-[3-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-2-oxopyridin-1(2H)-yl]pent-4-ynoyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate" NON-POLYMER 69 38 . + data_comp_XNV -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -XNV C01 C CH3 0 -17.557 28.028 -28.026 -XNV C02 C CH2 0 -17.278 26.981 -27.020 -XNV O03 O O2 0 -16.911 25.760 -27.716 -XNV C04 C C 0 -16.701 24.680 -26.967 -XNV C05 C CH2 0 -17.716 23.599 -27.245 -XNV C06 C CH2 0 -18.434 23.091 -26.004 -XNV C07 C CH1 0 -19.567 24.011 -25.533 -XNV N08 N NH1 0 -20.743 23.861 -26.397 -XNV C09 C C 0 -21.115 24.712 -27.365 -XNV C10 C CH1 0 -22.417 24.363 -28.092 -XNV N11 N NR6 0 -23.595 24.544 -27.208 -XNV C12 C CR6 0 -24.384 23.426 -26.822 -XNV C13 C CR6 0 -25.473 23.704 -25.982 -XNV N14 N NH1 0 -26.289 22.629 -25.571 -XNV C15 C C 0 -27.635 22.514 -25.692 -XNV C16 C CR5 0 -28.287 21.645 -24.689 -XNV N17 N NRD5 0 -27.779 20.492 -24.328 -XNV O18 O O2 0 -28.665 19.963 -23.376 -XNV C19 C CR5 0 -29.681 20.832 -23.205 -XNV C20 C CH3 0 -30.723 20.440 -22.228 -XNV C21 C CR15 0 -29.484 21.894 -24.006 -XNV O22 O O 0 -28.294 23.073 -26.562 -XNV C23 C CR16 0 -25.755 25.007 -25.551 -XNV C24 C CR16 0 -24.942 26.059 -25.963 -XNV C25 C CR16 0 -23.891 25.810 -26.770 -XNV O26 O O 0 -24.097 22.304 -27.225 -XNV C27 C CH2 0 -22.560 25.110 -29.419 -XNV C28 C CSP 0 -23.745 24.667 -30.164 -XNV C29 C CSP 0 -24.706 24.348 -30.772 -XNV O30 O O 0 -20.468 25.715 -27.670 -XNV C31 C CH2 0 -19.933 23.722 -24.075 -XNV C32 C CH1 0 -21.151 24.485 -23.553 -XNV C33 C CH2 0 -21.159 25.995 -23.754 -XNV C34 C CH2 0 -21.955 26.529 -22.573 -XNV N35 N NR5 0 -21.797 25.483 -21.568 -XNV C36 C CR5 0 -21.344 24.337 -22.055 -XNV O37 O O 0 -21.120 23.308 -21.394 -XNV O38 O O 0 -15.799 24.592 -26.175 -XNV H01B H H 0 -17.566 28.897 -27.595 -XNV H01 H H 0 -18.421 27.861 -28.437 -XNV H01A H H 0 -16.867 28.014 -28.709 -XNV H02A H H 0 -18.074 26.826 -26.469 -XNV H02 H H 0 -16.545 27.264 -26.435 -XNV H05A H H 0 -17.260 22.844 -27.675 -XNV H05 H H 0 -18.382 23.938 -27.880 -XNV H06 H H 0 -17.785 22.994 -25.275 -XNV H06A H H 0 -18.810 22.206 -26.193 -XNV H07 H H 0 -19.243 24.944 -25.589 -XNV HN08 H H 0 -21.231 23.152 -26.253 -XNV H10 H H 0 -22.362 23.406 -28.321 -XNV HN14 H H 0 -25.875 21.952 -25.202 -XNV H20B H H 0 -31.477 21.048 -22.297 -XNV H20 H H 0 -30.357 20.479 -21.330 -XNV H20A H H 0 -31.020 19.535 -22.417 -XNV H21 H H 0 -30.043 22.649 -24.084 -XNV H23 H H 0 -26.495 25.168 -24.985 -XNV H24 H H 0 -25.126 26.941 -25.677 -XNV H25 H H 0 -23.345 26.526 -27.045 -XNV H27 H H 0 -21.757 24.952 -29.969 -XNV H27A H H 0 -22.625 26.079 -29.252 -XNV H29 H H 0 -25.474 24.095 -31.275 -XNV H31 H H 0 -19.161 23.941 -23.511 -XNV H31A H H 0 -20.102 22.760 -23.982 -XNV H32 H H 0 -21.958 24.114 -23.990 -XNV H33 H H 0 -20.249 26.355 -23.749 -XNV H33A H H 0 -21.590 26.235 -24.599 -XNV H34 H H 0 -22.901 26.654 -22.808 -XNV H34A H H 0 -21.591 27.385 -22.255 -XNV HN35 H H 0 -21.981 25.594 -20.720 +XNV C01 C01 C CH3 0 -1.167 -2.926 -5.511 +XNV C02 C02 C CH2 0 -1.381 -1.451 -5.508 +XNV O03 O03 O O 0 -1.892 -1.051 -4.194 +XNV C04 C04 C C 0 -2.240 0.235 -3.982 +XNV C05 C05 C CH2 0 -2.763 0.442 -2.589 +XNV C06 C06 C CH2 0 -1.757 1.112 -1.652 +XNV C07 C07 C CH1 0 -2.257 1.392 -0.224 +XNV N08 N08 N NH1 0 -1.120 1.377 0.712 +XNV C09 C09 C C 0 -0.910 0.523 1.735 +XNV C10 C10 C CH1 0 0.333 0.693 2.628 +XNV N11 N11 N NH0 0 1.582 0.630 1.822 +XNV C12 C12 C CR6 0 2.116 -0.645 1.541 +XNV C13 C13 C CR6 0 3.310 -0.685 0.717 +XNV N14 N14 N NH1 0 3.836 -1.985 0.475 +XNV C15 C15 C C 0 4.731 -2.450 -0.445 +XNV C16 C16 C CR5 0 5.275 -3.804 -0.177 +XNV N17 N17 N N20 0 4.991 -4.516 0.884 +XNV O18 O18 O O 0 5.716 -5.708 0.747 +XNV C19 C19 C CR5 0 6.418 -5.653 -0.407 +XNV C20 C20 C CH3 0 7.253 -6.835 -0.726 +XNV C21 C21 C CR15 0 6.180 -4.487 -1.014 +XNV O22 O22 O O 0 5.117 -1.806 -1.415 +XNV C23 C23 C CR16 0 3.900 0.469 0.286 +XNV C24 C24 C CR16 0 3.322 1.707 0.592 +XNV C25 C25 C CR16 0 2.200 1.766 1.333 +XNV O26 O26 O O 0 1.561 -1.660 1.955 +XNV C27 C27 C CH2 0 0.159 1.899 3.562 +XNV C28 C28 C CSP 0 -0.914 1.695 4.542 +XNV C29 C29 C CSP 0 -1.780 1.534 5.324 +XNV O30 O30 O O 0 -1.680 -0.412 2.002 +XNV C31 C31 C CH2 0 -3.066 2.691 -0.064 +XNV C32 C32 C CH1 0 -3.701 2.992 1.307 +XNV C33 C33 C CH2 0 -4.869 2.111 1.775 +XNV C34 C34 C CH2 0 -5.683 3.027 2.668 +XNV N35 N35 N NH1 0 -5.365 4.354 2.160 +XNV C36 C36 C CR5 0 -4.266 4.404 1.413 +XNV O37 O37 O O 0 -3.783 5.434 0.900 +XNV O38 O38 O O 0 -2.146 1.120 -4.805 +XNV H01B H01B H H 0 -0.838 -3.204 -6.381 +XNV H01 H01 H H 0 -2.007 -3.376 -5.324 +XNV H01A H01A H H 0 -0.516 -3.161 -4.829 +XNV H02A H02A H H 0 -2.026 -1.205 -6.205 +XNV H02 H02 H H 0 -0.535 -0.990 -5.691 +XNV H05A H05A H H 0 -3.022 -0.427 -2.212 +XNV H05 H05 H H 0 -3.573 0.994 -2.638 +XNV H06 H06 H H 0 -1.467 1.957 -2.059 +XNV H06A H06A H H 0 -0.972 0.527 -1.598 +XNV H07 H07 H H 0 -2.873 0.628 0.026 +XNV HN08 HN08 H H 0 -0.540 2.003 0.574 +XNV H10 H10 H H 0 0.345 -0.094 3.225 +XNV HN14 HN14 H H 0 3.528 -2.598 1.016 +XNV H20B H20B H H 0 7.280 -6.966 -1.687 +XNV H20 H20 H H 0 6.877 -7.624 -0.304 +XNV H20A H20A H H 0 8.156 -6.695 -0.397 +XNV H21 H21 H H 0 6.537 -4.189 -1.831 +XNV H23 H23 H H 0 4.675 0.435 -0.227 +XNV H24 H24 H H 0 3.725 2.508 0.277 +XNV H25 H25 H H 0 1.829 2.607 1.523 +XNV H27 H27 H H 0 -0.044 2.701 3.027 +XNV H27A H27A H H 0 1.003 2.066 4.040 +XNV H29 H29 H H 0 -2.481 1.404 5.956 +XNV H31 H31 H H 0 -3.782 2.686 -0.730 +XNV H31A H31A H H 0 -2.476 3.436 -0.291 +XNV H32 H32 H H 0 -2.990 2.929 1.994 +XNV H33 H33 H H 0 -4.543 1.337 2.274 +XNV H33A H33A H H 0 -5.403 1.801 1.018 +XNV H34 H34 H H 0 -5.415 2.935 3.614 +XNV H34A H34A H H 0 -6.648 2.838 2.590 +XNV HN35 HN35 H H 0 -5.851 5.060 2.328 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +XNV C01 C(CHHO)(H)3 +XNV C02 C(CH3)(OC)(H)2 +XNV O03 O(CCHH)(CCO) +XNV C04 C(CCHH)(OC)(O) +XNV C05 C(CCHH)(COO)(H)2 +XNV C06 C(CCHH)(CCHN)(H)2 +XNV C07 C(CC[5]HH)(CCHH)(NCH)(H) +XNV N08 N(CCCH)(CCO)(H) +XNV C09 C(CN[6a]CH)(NCH)(O) +XNV C10 C(N[6a]C[6a]2)(CCHH)(CNO)(H) +XNV N11 N[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CCCH){1|C<3>,1|H<1>,1|N<3>} +XNV C12 C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O){1|C<3>,2|H<1>} +XNV C13 C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(NCH){1|C<3>,1|C<4>,1|H<1>} +XNV N14 N(C[6a]C[6a]2)(CC[5a]O)(H) +XNV C15 C(C[5a]C[5a]N[5a])(NC[6a]H)(O) +XNV C16 C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CNO){1|C<4>} +XNV N17 N[5a](C[5a]C[5a]C)(O[5a]C[5a]){1|C<4>,1|H<1>} +XNV O18 O[5a](C[5a]C[5a]C)(N[5a]C[5a]){1|C<3>,1|H<1>} +XNV C19 C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CH3){1|C<3>} +XNV C20 C(C[5a]C[5a]O[5a])(H)3 +XNV C21 C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H) +XNV O22 O(CC[5a]N) +XNV C23 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,1|N<3>,1|O<1>} +XNV C24 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +XNV C25 C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|O<1>} +XNV O26 O(C[6a]C[6a]N[6a]) +XNV C27 C(CN[6a]CH)(CC)(H)2 +XNV C28 C(CCHH)(CH) +XNV C29 C(CC)(H) +XNV O30 O(CCN) +XNV C31 C(C[5]C[5]2H)(CCHN)(H)2 +XNV C32 C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHH)(H){3|H<1>} +XNV C33 C[5](C[5]C[5]CH)(C[5]N[5]HH)(H)2{1|H<1>,1|O<1>} +XNV C34 C[5](C[5]C[5]HH)(N[5]C[5]H)(H)2{1|C<4>,1|H<1>,1|O<1>} +XNV N35 N[5](C[5]C[5]HH)(C[5]C[5]O)(H){1|C<4>,3|H<1>} +XNV C36 C[5](C[5]C[5]CH)(N[5]C[5]H)(O){4|H<1>} +XNV O37 O(C[5]C[5]N[5]) +XNV O38 O(CCO) +XNV H01B H(CCHH) +XNV H01 H(CCHH) +XNV H01A H(CCHH) +XNV H02A H(CCHO) +XNV H02 H(CCHO) +XNV H05A H(CCCH) +XNV H05 H(CCCH) +XNV H06 H(CCCH) +XNV H06A H(CCCH) +XNV H07 H(CCCN) +XNV HN08 H(NCC) +XNV H10 H(CN[6a]CC) +XNV HN14 H(NC[6a]C) +XNV H20B H(CC[5a]HH) +XNV H20 H(CC[5a]HH) +XNV H20A H(CC[5a]HH) +XNV H21 H(C[5a]C[5a]2) +XNV H23 H(C[6a]C[6a]2) +XNV H24 H(C[6a]C[6a]2) +XNV H25 H(C[6a]C[6a]N[6a]) +XNV H27 H(CCCH) +XNV H27A H(CCCH) +XNV H29 H(CC) +XNV H31 H(CC[5]CH) +XNV H31A H(CC[5]CH) +XNV H32 H(C[5]C[5]2C) +XNV H33 H(C[5]C[5]2H) +XNV H33A H(C[5]C[5]2H) +XNV H34 H(C[5]C[5]N[5]H) +XNV H34A H(C[5]C[5]N[5]H) +XNV HN35 H(N[5]C[5]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -XNV C01 C02 SINGLE n 1.478 0.0200 1.478 0.0200 -XNV C02 O03 SINGLE n 1.451 0.0100 1.451 0.0100 -XNV O03 C04 SINGLE n 1.329 0.0116 1.329 0.0116 -XNV C04 C05 SINGLE n 1.503 0.0174 1.503 0.0174 -XNV C04 O38 DOUBLE n 1.203 0.0150 1.203 0.0150 -XNV C05 C06 SINGLE n 1.517 0.0200 1.517 0.0200 -XNV C06 C07 SINGLE n 1.531 0.0131 1.531 0.0131 -XNV C07 N08 SINGLE n 1.464 0.0100 1.464 0.0100 -XNV C07 C31 SINGLE n 1.528 0.0146 1.528 0.0146 -XNV N08 C09 SINGLE n 1.337 0.0106 1.337 0.0106 -XNV C09 C10 SINGLE n 1.528 0.0100 1.528 0.0100 -XNV C09 O30 DOUBLE n 1.229 0.0102 1.229 0.0102 -XNV C10 C27 SINGLE n 1.525 0.0121 1.525 0.0121 -XNV C10 N11 SINGLE n 1.475 0.0100 1.475 0.0100 -XNV N11 C25 SINGLE y 1.363 0.0111 1.363 0.0111 -XNV N11 C12 SINGLE y 1.398 0.0141 1.398 0.0141 -XNV C12 O26 DOUBLE n 1.225 0.0100 1.225 0.0100 -XNV C12 C13 SINGLE y 1.395 0.0145 1.395 0.0145 -XNV C13 C23 DOUBLE y 1.398 0.0146 1.398 0.0146 -XNV C13 N14 SINGLE n 1.410 0.0100 1.410 0.0100 -XNV N14 C15 SINGLE n 1.352 0.0122 1.352 0.0122 -XNV C15 O22 DOUBLE n 1.226 0.0100 1.226 0.0100 -XNV C15 C16 SINGLE n 1.477 0.0103 1.477 0.0103 -XNV C16 C21 SINGLE y 1.401 0.0100 1.401 0.0100 -XNV C16 N17 DOUBLE y 1.310 0.0100 1.310 0.0100 -XNV N17 O18 SINGLE y 1.403 0.0103 1.403 0.0103 -XNV O18 C19 SINGLE y 1.348 0.0100 1.348 0.0100 -XNV C19 C21 DOUBLE y 1.346 0.0100 1.346 0.0100 -XNV C19 C20 SINGLE n 1.481 0.0100 1.481 0.0100 -XNV C23 C24 SINGLE y 1.390 0.0100 1.390 0.0100 -XNV C24 C25 DOUBLE y 1.345 0.0100 1.345 0.0100 -XNV C27 C28 SINGLE n 1.467 0.0186 1.467 0.0186 -XNV C28 C29 TRIPLE n 1.180 0.0167 1.180 0.0167 -XNV C31 C32 SINGLE n 1.527 0.0141 1.527 0.0141 -XNV C32 C33 SINGLE n 1.522 0.0147 1.522 0.0147 -XNV C32 C36 SINGLE n 1.517 0.0100 1.517 0.0100 -XNV C33 C34 SINGLE n 1.522 0.0200 1.522 0.0200 -XNV C34 N35 SINGLE n 1.459 0.0100 1.459 0.0100 -XNV N35 C36 SINGLE n 1.326 0.0200 1.326 0.0200 -XNV C36 O37 DOUBLE n 1.243 0.0200 1.243 0.0200 -XNV C01 H01B SINGLE n 1.089 0.0100 0.971 0.0156 -XNV C01 H01 SINGLE n 1.089 0.0100 0.971 0.0156 -XNV C01 H01A SINGLE n 1.089 0.0100 0.971 0.0156 -XNV C02 H02A SINGLE n 1.089 0.0100 0.980 0.0148 -XNV C02 H02 SINGLE n 1.089 0.0100 0.980 0.0148 -XNV C05 H05A SINGLE n 1.089 0.0100 0.981 0.0185 -XNV C05 H05 SINGLE n 1.089 0.0100 0.981 0.0185 -XNV C06 H06 SINGLE n 1.089 0.0100 0.980 0.0160 -XNV C06 H06A SINGLE n 1.089 0.0100 0.980 0.0160 -XNV C07 H07 SINGLE n 1.089 0.0100 0.989 0.0122 -XNV N08 HN08 SINGLE n 1.016 0.0100 0.872 0.0200 -XNV C10 H10 SINGLE n 1.089 0.0100 0.988 0.0164 -XNV N14 HN14 SINGLE n 1.016 0.0100 0.874 0.0200 -XNV C20 H20B SINGLE n 1.089 0.0100 0.971 0.0130 -XNV C20 H20 SINGLE n 1.089 0.0100 0.971 0.0130 -XNV C20 H20A SINGLE n 1.089 0.0100 0.971 0.0130 -XNV C21 H21 SINGLE n 1.082 0.0130 0.942 0.0169 -XNV C23 H23 SINGLE n 1.082 0.0130 0.945 0.0100 -XNV C24 H24 SINGLE n 1.082 0.0130 0.945 0.0172 -XNV C25 H25 SINGLE n 1.082 0.0130 0.941 0.0148 -XNV C27 H27 SINGLE n 1.089 0.0100 0.986 0.0178 -XNV C27 H27A SINGLE n 1.089 0.0100 0.986 0.0178 -XNV C29 H29 SINGLE n 1.048 0.0100 0.950 0.0200 -XNV C31 H31 SINGLE n 1.089 0.0100 0.981 0.0178 -XNV C31 H31A SINGLE n 1.089 0.0100 0.981 0.0178 -XNV C32 H32 SINGLE n 1.089 0.0100 0.990 0.0175 -XNV C33 H33 SINGLE n 1.089 0.0100 0.979 0.0148 -XNV C33 H33A SINGLE n 1.089 0.0100 0.979 0.0148 -XNV C34 H34 SINGLE n 1.089 0.0100 0.983 0.0118 -XNV C34 H34A SINGLE n 1.089 0.0100 0.983 0.0118 -XNV N35 HN35 SINGLE n 1.016 0.0100 0.875 0.0200 +XNV C01 C02 SINGLE n 1.490 0.0200 1.490 0.0200 +XNV C02 O03 SINGLE n 1.456 0.0192 1.456 0.0192 +XNV O03 C04 SINGLE n 1.338 0.0154 1.338 0.0154 +XNV C04 C05 SINGLE n 1.500 0.0131 1.500 0.0131 +XNV C04 O38 DOUBLE n 1.205 0.0181 1.205 0.0181 +XNV C05 C06 SINGLE n 1.526 0.0100 1.526 0.0100 +XNV C06 C07 SINGLE n 1.529 0.0107 1.529 0.0107 +XNV C07 N08 SINGLE n 1.465 0.0100 1.465 0.0100 +XNV C07 C31 SINGLE n 1.529 0.0100 1.529 0.0100 +XNV N08 C09 SINGLE n 1.340 0.0100 1.340 0.0100 +XNV C09 C10 SINGLE n 1.532 0.0107 1.532 0.0107 +XNV C09 O30 DOUBLE n 1.235 0.0159 1.235 0.0159 +XNV C10 C27 SINGLE n 1.526 0.0114 1.526 0.0114 +XNV C10 N11 SINGLE n 1.474 0.0100 1.474 0.0100 +XNV N11 C25 SINGLE y 1.375 0.0109 1.375 0.0109 +XNV N11 C12 SINGLE y 1.390 0.0178 1.390 0.0178 +XNV C12 O26 DOUBLE n 1.229 0.0117 1.229 0.0117 +XNV C12 C13 SINGLE y 1.448 0.0100 1.448 0.0100 +XNV C13 C23 DOUBLE y 1.364 0.0100 1.364 0.0100 +XNV C13 N14 SINGLE n 1.413 0.0116 1.413 0.0116 +XNV N14 C15 SINGLE n 1.356 0.0110 1.356 0.0110 +XNV C15 O22 DOUBLE n 1.226 0.0101 1.226 0.0101 +XNV C15 C16 SINGLE n 1.480 0.0100 1.480 0.0100 +XNV C16 C21 SINGLE y 1.408 0.0100 1.408 0.0100 +XNV C16 N17 DOUBLE y 1.308 0.0100 1.308 0.0100 +XNV N17 O18 SINGLE y 1.402 0.0100 1.402 0.0100 +XNV O18 C19 SINGLE y 1.352 0.0100 1.352 0.0100 +XNV C19 C21 DOUBLE y 1.336 0.0104 1.336 0.0104 +XNV C19 C20 SINGLE n 1.482 0.0100 1.482 0.0100 +XNV C23 C24 SINGLE y 1.403 0.0131 1.403 0.0131 +XNV C24 C25 DOUBLE y 1.348 0.0101 1.348 0.0101 +XNV C27 C28 SINGLE n 1.467 0.0100 1.467 0.0100 +XNV C28 C29 TRIPLE n 1.178 0.0132 1.178 0.0132 +XNV C31 C32 SINGLE n 1.530 0.0120 1.530 0.0120 +XNV C32 C33 SINGLE n 1.531 0.0118 1.531 0.0118 +XNV C32 C36 SINGLE n 1.522 0.0100 1.522 0.0100 +XNV C33 C34 SINGLE n 1.519 0.0187 1.519 0.0187 +XNV C34 N35 SINGLE n 1.456 0.0100 1.456 0.0100 +XNV N35 C36 SINGLE n 1.329 0.0126 1.329 0.0126 +XNV C36 O37 DOUBLE n 1.243 0.0200 1.243 0.0200 +XNV C01 H01B SINGLE n 1.092 0.0100 0.971 0.0156 +XNV C01 H01 SINGLE n 1.092 0.0100 0.971 0.0156 +XNV C01 H01A SINGLE n 1.092 0.0100 0.971 0.0156 +XNV C02 H02A SINGLE n 1.092 0.0100 0.981 0.0200 +XNV C02 H02 SINGLE n 1.092 0.0100 0.981 0.0200 +XNV C05 H05A SINGLE n 1.092 0.0100 0.981 0.0172 +XNV C05 H05 SINGLE n 1.092 0.0100 0.981 0.0172 +XNV C06 H06 SINGLE n 1.092 0.0100 0.980 0.0168 +XNV C06 H06A SINGLE n 1.092 0.0100 0.980 0.0168 +XNV C07 H07 SINGLE n 1.092 0.0100 1.011 0.0200 +XNV N08 HN08 SINGLE n 1.013 0.0120 0.860 0.0200 +XNV C10 H10 SINGLE n 1.092 0.0100 0.989 0.0195 +XNV N14 HN14 SINGLE n 1.013 0.0120 0.871 0.0200 +XNV C20 H20B SINGLE n 1.092 0.0100 0.971 0.0129 +XNV C20 H20 SINGLE n 1.092 0.0100 0.971 0.0129 +XNV C20 H20A SINGLE n 1.092 0.0100 0.971 0.0129 +XNV C21 H21 SINGLE n 1.085 0.0150 0.940 0.0147 +XNV C23 H23 SINGLE n 1.085 0.0150 0.933 0.0200 +XNV C24 H24 SINGLE n 1.085 0.0150 0.950 0.0100 +XNV C25 H25 SINGLE n 1.085 0.0150 0.941 0.0190 +XNV C27 H27 SINGLE n 1.092 0.0100 0.984 0.0167 +XNV C27 H27A SINGLE n 1.092 0.0100 0.984 0.0167 +XNV C29 H29 SINGLE n 1.044 0.0220 0.953 0.0200 +XNV C31 H31 SINGLE n 1.092 0.0100 0.977 0.0108 +XNV C31 H31A SINGLE n 1.092 0.0100 0.977 0.0108 +XNV C32 H32 SINGLE n 1.092 0.0100 0.990 0.0103 +XNV C33 H33 SINGLE n 1.092 0.0100 0.977 0.0130 +XNV C33 H33A SINGLE n 1.092 0.0100 0.977 0.0130 +XNV C34 H34 SINGLE n 1.092 0.0100 0.987 0.0106 +XNV C34 H34A SINGLE n 1.092 0.0100 0.987 0.0106 +XNV N35 HN35 SINGLE n 1.013 0.0120 0.874 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -178,131 +253,132 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -XNV C02 C01 H01B 109.517 1.50 -XNV C02 C01 H01 109.517 1.50 -XNV C02 C01 H01A 109.517 1.50 -XNV H01B C01 H01 109.410 1.50 -XNV H01B C01 H01A 109.410 1.50 -XNV H01 C01 H01A 109.410 1.50 -XNV C01 C02 O03 108.459 2.39 -XNV C01 C02 H02A 110.009 1.50 -XNV C01 C02 H02 110.009 1.50 -XNV O03 C02 H02A 109.826 1.50 -XNV O03 C02 H02 109.826 1.50 -XNV H02A C02 H02 108.453 1.50 -XNV C02 O03 C04 116.497 1.50 -XNV O03 C04 C05 111.516 1.50 -XNV O03 C04 O38 123.233 1.50 -XNV C05 C04 O38 125.251 2.71 -XNV C04 C05 C06 113.694 1.50 -XNV C04 C05 H05A 108.883 1.50 -XNV C04 C05 H05 108.883 1.50 -XNV C06 C05 H05A 108.906 1.50 -XNV C06 C05 H05 108.906 1.50 -XNV H05A C05 H05 107.521 1.50 -XNV C05 C06 C07 112.740 1.50 -XNV C05 C06 H06 108.890 1.50 -XNV C05 C06 H06A 108.890 1.50 -XNV C07 C06 H06 108.489 1.50 -XNV C07 C06 H06A 108.489 1.50 -XNV H06 C06 H06A 107.844 1.50 -XNV C06 C07 N08 110.353 1.50 -XNV C06 C07 C31 111.414 2.37 -XNV C06 C07 H07 107.815 1.50 -XNV N08 C07 C31 110.458 1.50 -XNV N08 C07 H07 108.194 1.50 -XNV C31 C07 H07 108.236 1.50 -XNV C07 N08 C09 123.696 1.63 -XNV C07 N08 HN08 117.552 3.00 -XNV C09 N08 HN08 118.752 1.94 -XNV N08 C09 C10 116.241 2.19 -XNV N08 C09 O30 122.879 1.50 -XNV C10 C09 O30 120.880 1.50 -XNV C09 C10 C27 111.511 2.91 -XNV C09 C10 N11 112.228 1.76 -XNV C09 C10 H10 107.903 1.50 -XNV C27 C10 N11 112.079 1.50 -XNV C27 C10 H10 107.651 1.50 -XNV N11 C10 H10 107.035 1.50 -XNV C10 N11 C25 119.093 1.50 -XNV C10 N11 C12 119.093 1.50 -XNV C25 N11 C12 121.813 1.50 -XNV N11 C12 O26 118.754 1.50 -XNV N11 C12 C13 115.624 1.50 -XNV O26 C12 C13 125.622 2.00 -XNV C12 C13 C23 121.865 1.50 -XNV C12 C13 N14 117.883 2.52 -XNV C23 C13 N14 120.252 3.00 -XNV C13 N14 C15 127.394 2.35 -XNV C13 N14 HN14 116.650 2.05 -XNV C15 N14 HN14 115.956 2.04 -XNV N14 C15 O22 124.036 1.50 -XNV N14 C15 C16 114.764 1.50 -XNV O22 C15 C16 121.200 1.50 -XNV C15 C16 C21 127.083 1.50 -XNV C15 C16 N17 121.946 2.35 -XNV C21 C16 N17 110.971 1.50 -XNV C16 N17 O18 105.515 1.50 -XNV N17 O18 C19 108.241 1.50 -XNV O18 C19 C21 108.931 1.50 -XNV O18 C19 C20 116.292 1.50 -XNV C21 C19 C20 134.777 1.50 -XNV C19 C20 H20B 109.459 1.50 -XNV C19 C20 H20 109.459 1.50 -XNV C19 C20 H20A 109.459 1.50 -XNV H20B C20 H20 109.377 1.50 -XNV H20B C20 H20A 109.377 1.50 -XNV H20 C20 H20A 109.377 1.50 -XNV C16 C21 C19 106.342 1.50 -XNV C16 C21 H21 127.372 1.50 -XNV C19 C21 H21 126.287 1.50 -XNV C13 C23 C24 119.931 1.50 -XNV C13 C23 H23 119.800 1.50 -XNV C24 C23 H23 120.268 1.50 -XNV C23 C24 C25 119.457 1.50 -XNV C23 C24 H24 120.198 1.50 -XNV C25 C24 H24 120.346 1.50 -XNV N11 C25 C24 121.311 1.50 -XNV N11 C25 H25 118.998 1.50 -XNV C24 C25 H25 119.691 1.50 -XNV C10 C27 C28 110.326 2.62 -XNV C10 C27 H27 109.301 1.50 -XNV C10 C27 H27A 109.301 1.50 -XNV C28 C27 H27 109.115 1.50 -XNV C28 C27 H27A 109.115 1.50 -XNV H27 C27 H27A 107.947 1.50 -XNV C27 C28 C29 177.449 1.50 -XNV C28 C29 H29 179.884 1.50 -XNV C07 C31 C32 112.518 2.73 -XNV C07 C31 H31 108.507 1.50 -XNV C07 C31 H31A 108.507 1.50 -XNV C32 C31 H31 108.650 1.50 -XNV C32 C31 H31A 108.650 1.50 -XNV H31 C31 H31A 107.535 1.50 -XNV C31 C32 C33 116.742 2.73 -XNV C31 C32 C36 113.425 2.50 -XNV C31 C32 H32 108.314 1.50 -XNV C33 C32 C36 103.048 1.50 -XNV C33 C32 H32 108.512 2.53 -XNV C36 C32 H32 107.886 2.47 -XNV C32 C33 C34 104.448 1.50 -XNV C32 C33 H33 111.069 1.50 -XNV C32 C33 H33A 111.069 1.50 -XNV C34 C33 H33 110.776 1.50 -XNV C34 C33 H33A 110.776 1.50 -XNV H33 C33 H33A 108.940 1.50 -XNV C33 C34 N35 103.346 1.50 -XNV C33 C34 H34 111.137 1.50 -XNV C33 C34 H34A 111.137 1.50 -XNV N35 C34 H34 111.051 1.50 -XNV N35 C34 H34A 111.051 1.50 -XNV H34 C34 H34A 108.731 1.50 -XNV C34 N35 C36 113.991 1.50 -XNV C34 N35 HN35 123.568 1.50 -XNV C36 N35 HN35 122.441 1.50 -XNV C32 C36 N35 108.702 1.50 -XNV C32 C36 O37 125.691 1.65 -XNV N35 C36 O37 125.607 1.50 +XNV C02 C01 H01B 109.499 1.50 +XNV C02 C01 H01 109.499 1.50 +XNV C02 C01 H01A 109.499 1.50 +XNV H01B C01 H01 109.425 1.50 +XNV H01B C01 H01A 109.425 1.50 +XNV H01 C01 H01A 109.425 1.50 +XNV C01 C02 O03 108.543 3.00 +XNV C01 C02 H02A 109.945 1.68 +XNV C01 C02 H02 109.945 1.68 +XNV O03 C02 H02A 109.795 1.50 +XNV O03 C02 H02 109.795 1.50 +XNV H02A C02 H02 108.417 1.56 +XNV C02 O03 C04 116.662 1.79 +XNV O03 C04 C05 111.357 1.81 +XNV O03 C04 O38 123.234 1.56 +XNV C05 C04 O38 125.409 3.00 +XNV C04 C05 C06 113.200 2.73 +XNV C04 C05 H05A 108.792 1.50 +XNV C04 C05 H05 108.792 1.50 +XNV C06 C05 H05A 108.968 1.50 +XNV C06 C05 H05 108.968 1.50 +XNV H05A C05 H05 107.541 1.92 +XNV C05 C06 C07 113.492 1.79 +XNV C05 C06 H06 108.696 2.80 +XNV C05 C06 H06A 108.696 2.80 +XNV C07 C06 H06 108.555 1.50 +XNV C07 C06 H06A 108.555 1.50 +XNV H06 C06 H06A 107.655 1.50 +XNV C06 C07 N08 110.350 1.91 +XNV C06 C07 C31 112.092 3.00 +XNV C06 C07 H07 107.855 2.00 +XNV N08 C07 C31 110.376 2.02 +XNV N08 C07 H07 108.053 1.50 +XNV C31 C07 H07 107.635 1.50 +XNV C07 N08 C09 123.526 3.00 +XNV C07 N08 HN08 117.653 3.00 +XNV C09 N08 HN08 118.805 3.00 +XNV N08 C09 C10 116.084 3.00 +XNV N08 C09 O30 122.980 1.64 +XNV C10 C09 O30 120.937 2.12 +XNV C09 C10 C27 111.169 3.00 +XNV C09 C10 N11 112.243 2.22 +XNV C09 C10 H10 107.690 1.95 +XNV C27 C10 N11 112.030 2.05 +XNV C27 C10 H10 107.516 1.50 +XNV N11 C10 H10 106.950 1.50 +XNV C10 N11 C25 119.576 2.19 +XNV C10 N11 C12 118.326 1.50 +XNV C25 N11 C12 122.097 1.50 +XNV N11 C12 O26 119.954 1.76 +XNV N11 C12 C13 116.055 1.50 +XNV O26 C12 C13 123.991 1.50 +XNV C12 C13 C23 121.181 1.50 +XNV C12 C13 N14 117.390 3.00 +XNV C23 C13 N14 121.429 3.00 +XNV C13 N14 C15 127.120 3.00 +XNV C13 N14 HN14 116.534 3.00 +XNV C15 N14 HN14 116.346 3.00 +XNV N14 C15 O22 124.049 1.50 +XNV N14 C15 C16 114.178 1.50 +XNV O22 C15 C16 121.773 1.50 +XNV C15 C16 C21 127.288 3.00 +XNV C15 C16 N17 121.488 3.00 +XNV C21 C16 N17 111.224 1.50 +XNV C16 N17 O18 105.668 1.50 +XNV N17 O18 C19 108.537 1.50 +XNV O18 C19 C21 109.326 1.50 +XNV O18 C19 C20 116.159 1.50 +XNV C21 C19 C20 134.515 1.50 +XNV C19 C20 H20B 109.730 1.50 +XNV C19 C20 H20 109.730 1.50 +XNV C19 C20 H20A 109.730 1.50 +XNV H20B C20 H20 109.353 1.99 +XNV H20B C20 H20A 109.353 1.99 +XNV H20 C20 H20A 109.353 1.99 +XNV C16 C21 C19 105.244 1.50 +XNV C16 C21 H21 127.398 1.50 +XNV C19 C21 H21 127.358 2.88 +XNV C13 C23 C24 119.511 1.50 +XNV C13 C23 H23 120.148 1.50 +XNV C24 C23 H23 120.341 1.50 +XNV C23 C24 C25 119.634 1.50 +XNV C23 C24 H24 120.190 1.50 +XNV C25 C24 H24 120.177 1.50 +XNV N11 C25 C24 121.523 1.50 +XNV N11 C25 H25 118.732 1.53 +XNV C24 C25 H25 119.744 1.69 +XNV C10 C27 C28 110.534 3.00 +XNV C10 C27 H27 109.397 1.50 +XNV C10 C27 H27A 109.397 1.50 +XNV C28 C27 H27 109.201 1.50 +XNV C28 C27 H27A 109.201 1.50 +XNV H27 C27 H27A 107.784 3.00 +XNV C27 C28 C29 180.000 3.00 +XNV C28 C29 H29 180.000 3.00 +XNV C07 C31 C32 112.811 3.00 +XNV C07 C31 H31 108.533 1.50 +XNV C07 C31 H31A 108.533 1.50 +XNV C32 C31 H31 108.658 1.50 +XNV C32 C31 H31A 108.658 1.50 +XNV H31 C31 H31A 107.599 1.64 +XNV C31 C32 C33 116.361 3.00 +XNV C31 C32 C36 112.320 3.00 +XNV C31 C32 H32 108.400 2.05 +XNV C33 C32 C36 103.736 1.50 +XNV C33 C32 H32 108.485 3.00 +XNV C36 C32 H32 107.963 3.00 +XNV C32 C33 C34 103.663 1.50 +XNV C32 C33 H33 110.835 1.50 +XNV C32 C33 H33A 110.835 1.50 +XNV C34 C33 H33 110.795 1.50 +XNV C34 C33 H33A 110.795 1.50 +XNV H33 C33 H33A 108.955 1.50 +XNV C33 C34 N35 103.245 1.50 +XNV C33 C34 H34 111.142 1.50 +XNV C33 C34 H34A 111.142 1.50 +XNV N35 C34 H34 111.077 1.50 +XNV N35 C34 H34A 111.077 1.50 +XNV H34 C34 H34A 108.734 1.82 +XNV C34 N35 C36 114.148 1.50 +XNV C34 N35 HN35 123.347 1.87 +XNV C36 N35 HN35 122.498 1.50 +XNV C32 C36 N35 108.169 1.50 +XNV C32 C36 O37 125.535 2.29 +XNV N35 C36 O37 126.296 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -313,41 +389,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -XNV sp3_sp3_19 H01B C01 C02 O03 180.000 10.0 3 -XNV const_35 O26 C12 N11 C10 0.000 10.0 2 -XNV const_sp2_sp2_2 C24 C25 N11 C10 180.000 5.0 2 -XNV const_20 O26 C12 C13 N14 0.000 10.0 2 -XNV sp2_sp2_11 C12 C13 N14 C15 180.000 5.0 2 -XNV const_15 N14 C13 C23 C24 180.000 10.0 2 -XNV sp2_sp2_17 O22 C15 N14 C13 0.000 5.0 2 -XNV sp2_sp2_19 N14 C15 C16 C21 180.000 5.0 2 -XNV const_37 C15 C16 N17 O18 180.000 10.0 2 -XNV const_23 C15 C16 C21 C19 180.000 10.0 2 -XNV const_31 C16 N17 O18 C19 0.000 10.0 2 -XNV const_30 C20 C19 O18 N17 180.000 10.0 2 -XNV sp2_sp3_31 O18 C19 C20 H20B 150.000 10.0 6 -XNV const_27 C20 C19 C21 C16 180.000 10.0 2 -XNV sp3_sp3_28 C01 C02 O03 C04 180.000 10.0 3 -XNV const_sp2_sp2_9 C13 C23 C24 C25 0.000 5.0 2 -XNV const_sp2_sp2_5 C23 C24 C25 N11 0.000 5.0 2 -XNV sp3_sp3_67 C29 C28 C27 C10 180.000 10.0 3 -XNV other_tor_1 C27 C28 C29 H29 180.000 10.0 1 -XNV sp2_sp2_5 C05 C04 O03 C02 180.000 5.0 2 -XNV sp3_sp3_70 C07 C31 C32 C33 180.000 10.0 3 -XNV sp3_sp3_4 C31 C32 C33 C34 -60.000 10.0 3 -XNV sp2_sp3_41 O37 C36 C32 C31 -60.000 10.0 6 -XNV sp3_sp3_10 C32 C33 C34 N35 -60.000 10.0 3 -XNV sp2_sp3_1 C36 N35 C34 C33 0.000 10.0 6 -XNV sp2_sp2_3 O37 C36 N35 C34 180.000 5.0 2 -XNV sp2_sp3_8 O03 C04 C05 C06 120.000 10.0 6 -XNV sp3_sp3_31 C04 C05 C06 C07 180.000 10.0 3 -XNV sp3_sp3_40 C05 C06 C07 N08 180.000 10.0 3 -XNV sp3_sp3_49 C06 C07 C31 C32 180.000 10.0 3 -XNV sp2_sp3_13 C09 N08 C07 C06 0.000 10.0 6 -XNV sp2_sp2_7 C10 C09 N08 C07 180.000 5.0 2 -XNV sp2_sp3_19 N08 C09 C10 C27 0.000 10.0 6 -XNV sp2_sp3_25 C25 N11 C10 C09 150.000 10.0 6 -XNV sp3_sp3_58 C09 C10 C27 C28 180.000 10.0 3 +XNV sp3_sp3_1 H01B C01 C02 O03 180.000 10.0 3 +XNV const_0 O26 C12 N11 C10 0.000 0.0 1 +XNV const_1 C24 C25 N11 C10 180.000 0.0 1 +XNV const_2 O26 C12 C13 N14 0.000 0.0 1 +XNV sp2_sp2_1 C12 C13 N14 C15 180.000 5.0 2 +XNV const_3 N14 C13 C23 C24 180.000 0.0 1 +XNV sp2_sp2_2 O22 C15 N14 C13 0.000 5.0 2 +XNV sp2_sp2_3 N14 C15 C16 C21 180.000 5.0 2 +XNV const_4 C15 C16 N17 O18 180.000 0.0 1 +XNV const_5 C15 C16 C21 C19 180.000 0.0 1 +XNV const_6 C16 N17 O18 C19 0.000 0.0 1 +XNV const_7 C20 C19 O18 N17 180.000 0.0 1 +XNV sp2_sp3_1 O18 C19 C20 H20B 150.000 20.0 6 +XNV const_8 C20 C19 C21 C16 180.000 0.0 1 +XNV sp2_sp3_2 C01 C02 O03 C04 180.000 20.0 3 +XNV const_9 C13 C23 C24 C25 0.000 0.0 1 +XNV const_10 C23 C24 C25 N11 0.000 0.0 1 +XNV sp2_sp2_4 C05 C04 O03 C02 180.000 5.0 2 +XNV sp3_sp3_2 C07 C31 C32 C33 180.000 10.0 3 +XNV sp3_sp3_3 C31 C32 C33 C34 -60.000 10.0 3 +XNV sp2_sp3_3 O37 C36 C32 C31 -60.000 20.0 6 +XNV sp3_sp3_4 C32 C33 C34 N35 -60.000 10.0 3 +XNV sp2_sp3_4 C36 N35 C34 C33 0.000 20.0 6 +XNV sp2_sp2_5 O37 C36 N35 C34 180.000 5.0 1 +XNV sp2_sp3_5 O03 C04 C05 C06 120.000 20.0 6 +XNV sp3_sp3_5 C04 C05 C06 C07 180.000 10.0 3 +XNV sp3_sp3_6 C05 C06 C07 N08 180.000 10.0 3 +XNV sp3_sp3_7 C06 C07 C31 C32 180.000 10.0 3 +XNV sp2_sp3_6 C09 N08 C07 C06 0.000 20.0 6 +XNV sp2_sp2_6 C10 C09 N08 C07 180.000 5.0 2 +XNV sp2_sp3_7 N08 C09 C10 C27 0.000 20.0 6 +XNV sp2_sp3_8 C25 N11 C10 C09 150.000 20.0 6 +XNV sp3_sp3_8 C09 C10 C27 C28 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -356,81 +431,106 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -XNV chir_1 C07 N08 C31 C06 negative -XNV chir_2 C10 N11 C09 C27 positive -XNV chir_3 C32 C36 C31 C33 positive +XNV chir_1 C07 N08 C31 C06 negative +XNV chir_2 C10 N11 C09 C27 positive +XNV chir_3 C32 C36 C31 C33 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -XNV plan-1 C10 0.020 -XNV plan-1 C12 0.020 -XNV plan-1 C13 0.020 -XNV plan-1 C23 0.020 -XNV plan-1 C24 0.020 -XNV plan-1 C25 0.020 -XNV plan-1 H23 0.020 -XNV plan-1 H24 0.020 -XNV plan-1 H25 0.020 -XNV plan-1 N11 0.020 -XNV plan-1 N14 0.020 -XNV plan-1 O26 0.020 -XNV plan-2 C15 0.020 -XNV plan-2 C16 0.020 -XNV plan-2 C19 0.020 -XNV plan-2 C20 0.020 -XNV plan-2 C21 0.020 -XNV plan-2 H21 0.020 -XNV plan-2 N17 0.020 -XNV plan-2 O18 0.020 -XNV plan-3 C04 0.020 -XNV plan-3 C05 0.020 -XNV plan-3 O03 0.020 -XNV plan-3 O38 0.020 -XNV plan-4 C07 0.020 -XNV plan-4 C09 0.020 -XNV plan-4 HN08 0.020 -XNV plan-4 N08 0.020 -XNV plan-5 C09 0.020 -XNV plan-5 C10 0.020 -XNV plan-5 N08 0.020 -XNV plan-5 O30 0.020 -XNV plan-6 C13 0.020 -XNV plan-6 C15 0.020 -XNV plan-6 HN14 0.020 -XNV plan-6 N14 0.020 -XNV plan-7 C15 0.020 -XNV plan-7 C16 0.020 -XNV plan-7 N14 0.020 -XNV plan-7 O22 0.020 -XNV plan-8 C34 0.020 -XNV plan-8 C36 0.020 -XNV plan-8 HN35 0.020 -XNV plan-8 N35 0.020 -XNV plan-9 C32 0.020 -XNV plan-9 C36 0.020 -XNV plan-9 N35 0.020 -XNV plan-9 O37 0.020 +XNV plan-1 C10 0.020 +XNV plan-1 C12 0.020 +XNV plan-1 C13 0.020 +XNV plan-1 C23 0.020 +XNV plan-1 C24 0.020 +XNV plan-1 C25 0.020 +XNV plan-1 H23 0.020 +XNV plan-1 H24 0.020 +XNV plan-1 H25 0.020 +XNV plan-1 N11 0.020 +XNV plan-1 N14 0.020 +XNV plan-1 O26 0.020 +XNV plan-2 C15 0.020 +XNV plan-2 C16 0.020 +XNV plan-2 C19 0.020 +XNV plan-2 C20 0.020 +XNV plan-2 C21 0.020 +XNV plan-2 H21 0.020 +XNV plan-2 N17 0.020 +XNV plan-2 O18 0.020 +XNV plan-3 C04 0.020 +XNV plan-3 C05 0.020 +XNV plan-3 O03 0.020 +XNV plan-3 O38 0.020 +XNV plan-4 C07 0.020 +XNV plan-4 C09 0.020 +XNV plan-4 HN08 0.020 +XNV plan-4 N08 0.020 +XNV plan-5 C09 0.020 +XNV plan-5 C10 0.020 +XNV plan-5 N08 0.020 +XNV plan-5 O30 0.020 +XNV plan-6 C13 0.020 +XNV plan-6 C15 0.020 +XNV plan-6 HN14 0.020 +XNV plan-6 N14 0.020 +XNV plan-7 C15 0.020 +XNV plan-7 C16 0.020 +XNV plan-7 N14 0.020 +XNV plan-7 O22 0.020 +XNV plan-8 C34 0.020 +XNV plan-8 C36 0.020 +XNV plan-8 HN35 0.020 +XNV plan-8 N35 0.020 +XNV plan-9 C32 0.020 +XNV plan-9 C36 0.020 +XNV plan-9 N35 0.020 +XNV plan-9 O37 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +XNV ring-1 N11 YES +XNV ring-1 C12 YES +XNV ring-1 C13 YES +XNV ring-1 C23 YES +XNV ring-1 C24 YES +XNV ring-1 C25 YES +XNV ring-2 C16 YES +XNV ring-2 N17 YES +XNV ring-2 O18 YES +XNV ring-2 C19 YES +XNV ring-2 C21 YES +XNV ring-3 C32 NO +XNV ring-3 C33 NO +XNV ring-3 C34 NO +XNV ring-3 N35 NO +XNV ring-3 C36 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -XNV SMILES ACDLabs 12.01 O=C(NC1=CC=CN(C1=O)C(C(=O)NC(CC2C(=O)NCC2)CCC(=O)OCC)CC#C)c3noc(c3)C -XNV InChI InChI 1.03 InChI=1S/C26H31N5O7/c1-4-7-21(31-13-6-8-19(26(31)36)29-24(34)20-14-16(3)38-30-20)25(35)28-18(9-10-22(32)37-5-2)15-17-11-12-27-23(17)33/h1,6,8,13-14,17-18,21H,5,7,9-12,15H2,2-3H3,(H,27,33)(H,28,35)(H,29,34)/t17-,18+,21-/m0/s1 -XNV InChIKey InChI 1.03 WVFVHUYBPRBKRA-UEXGIBASSA-N -XNV SMILES_CANONICAL CACTVS 3.370 CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC#C)N2C=CC=C(NC(=O)c3cc(C)on3)C2=O -XNV SMILES CACTVS 3.370 CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC#C)N2C=CC=C(NC(=O)c3cc(C)on3)C2=O -XNV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC#C)N2C=CC=C(C2=O)NC(=O)c3cc(on3)C -XNV SMILES "OpenEye OEToolkits" 1.7.2 CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC#C)N2C=CC=C(C2=O)NC(=O)c3cc(on3)C +XNV SMILES ACDLabs 12.01 "O=C(NC1=CC=CN(C1=O)C(C(=O)NC(CC2C(=O)NCC2)CCC(=O)OCC)CC#C)c3noc(c3)C" +XNV InChI InChI 1.03 "InChI=1S/C26H31N5O7/c1-4-7-21(31-13-6-8-19(26(31)36)29-24(34)20-14-16(3)38-30-20)25(35)28-18(9-10-22(32)37-5-2)15-17-11-12-27-23(17)33/h1,6,8,13-14,17-18,21H,5,7,9-12,15H2,2-3H3,(H,27,33)(H,28,35)(H,29,34)/t17-,18+,21-/m0/s1" +XNV InChIKey InChI 1.03 WVFVHUYBPRBKRA-UEXGIBASSA-N +XNV SMILES_CANONICAL CACTVS 3.370 "CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC#C)N2C=CC=C(NC(=O)c3cc(C)on3)C2=O" +XNV SMILES CACTVS 3.370 "CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC#C)N2C=CC=C(NC(=O)c3cc(C)on3)C2=O" +XNV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC#C)N2C=CC=C(C2=O)NC(=O)c3cc(on3)C" +XNV SMILES "OpenEye OEToolkits" 1.7.2 "CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC#C)N2C=CC=C(C2=O)NC(=O)c3cc(on3)C" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -XNV acedrg 243 "dictionary generator" -XNV acedrg_database 11 "data source" -XNV rdkit 2017.03.2 "Chemoinformatics tool" -XNV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +XNV acedrg 326 "dictionary generator" +XNV acedrg_database 12 "data source" +XNV rdkit 2023.03.3 "Chemoinformatics tool" +XNV servalcat 0.4.120 'optimization tool' diff --git a/x/XP0.cif b/x/XP0.cif index f37546b55..c6fbd649f 100644 --- a/x/XP0.cif +++ b/x/XP0.cif @@ -7,112 +7,158 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -XP0 XP0 5-(phenylethynyl)-4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine NON-POLYMER 40 23 . +XP0 XP0 "5-(phenylethynyl)-4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine" NON-POLYMER 40 23 . data_comp_XP0 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -XP0 CAL C CH2 0 26.603 14.980 26.258 -XP0 CAJ C CH2 0 26.488 16.469 26.482 -XP0 CAK C CH2 0 27.032 17.082 25.225 -XP0 CAM C CH2 0 26.626 16.133 24.119 -XP0 NAW N NR5 0 26.473 14.852 24.808 -XP0 C6 C CR6 0 26.233 13.697 24.182 -XP0 C5 C CR56 0 24.933 13.295 23.765 -XP0 N1 N NRD6 0 27.286 12.884 23.941 -XP0 C2 C CR6 0 27.075 11.695 23.301 -XP0 NAA N NH2 0 28.156 10.918 23.083 -XP0 N3 N NRD6 0 25.883 11.228 22.869 -XP0 C4 C CR56 0 24.841 12.043 23.113 -XP0 NAP N NR5 0 23.535 11.820 22.785 -XP0 CAI C CR15 0 22.773 12.881 23.200 -XP0 CAS C CR5 0 23.595 13.811 23.807 -XP0 CAC C CSP 0 23.186 15.049 24.372 -XP0 CAB C CSP 0 22.885 16.082 24.888 -XP0 CAQ C CR6 0 22.577 17.310 25.573 -XP0 CAG C CR16 0 23.015 18.537 25.069 -XP0 CAE C CR16 0 22.716 19.716 25.735 -XP0 CAD C CR16 0 21.982 19.688 26.905 -XP0 CAF C CR16 0 21.544 18.481 27.415 -XP0 CAH C CR16 0 21.836 17.296 26.758 -XP0 HAL1 H H 0 27.465 14.644 26.565 -XP0 HAL2 H H 0 25.891 14.500 26.719 -XP0 HAJ1 H H 0 25.555 16.730 26.620 -XP0 HAJ2 H H 0 27.014 16.746 27.260 -XP0 HAK1 H H 0 28.007 17.162 25.272 -XP0 HAK2 H H 0 26.649 17.970 25.078 -XP0 HAM1 H H 0 27.315 16.081 23.431 -XP0 HAM2 H H 0 25.787 16.413 23.709 -XP0 HAA1 H H 0 28.740 10.791 23.725 -XP0 HAA2 H H 0 28.273 10.541 22.300 -XP0 HAP H H 0 23.226 11.105 22.371 -XP0 HAI H H 0 21.841 12.943 23.079 -XP0 HAG H H 0 23.515 18.564 24.272 -XP0 HAE H H 0 23.015 20.540 25.386 -XP0 HAD H H 0 21.781 20.493 27.355 -XP0 HAF H H 0 21.042 18.463 28.215 -XP0 HAH H H 0 21.534 16.478 27.112 +XP0 CAL CAL C CH2 0 27.832 14.852 25.836 +XP0 CAJ CAJ C CH2 0 27.981 16.307 26.219 +XP0 CAK CAK C CH2 0 27.455 17.064 25.041 +XP0 CAM CAM C CH2 0 26.307 16.214 24.553 +XP0 NAW NAW N NH0 0 26.745 14.848 24.850 +XP0 C6 C6 C CR6 0 26.360 13.748 24.171 +XP0 C5 C5 C CR56 0 25.025 13.451 23.753 +XP0 N1 N1 N N20 0 27.355 12.929 23.770 +XP0 C2 C2 C CR6 0 27.083 11.810 23.047 +XP0 NAA NAA N NH2 0 28.131 11.022 22.712 +XP0 N3 N3 N N20 0 25.866 11.424 22.630 +XP0 C4 C4 C CR56 0 24.871 12.251 22.998 +XP0 NAP NAP N NH1 0 23.558 12.063 22.687 +XP0 CAI CAI C CR15 0 22.830 13.085 23.213 +XP0 CAS CAS C CR5 0 23.678 13.951 23.879 +XP0 CAC CAC C CSP 0 23.149 15.100 24.531 +XP0 CAB CAB C CSP 0 22.692 16.053 25.078 +XP0 CAQ CAQ C CR6 0 22.152 17.205 25.741 +XP0 CAG CAG C CR16 0 22.394 18.484 25.248 +XP0 CAE CAE C CR16 0 21.871 19.590 25.893 +XP0 CAD CAD C CR16 0 21.108 19.437 27.026 +XP0 CAF CAF C CR16 0 20.862 18.180 27.523 +XP0 CAH CAH C CR16 0 21.378 17.064 26.890 +XP0 HAL1 HAL1 H H 0 27.601 14.307 26.612 +XP0 HAL2 HAL2 H H 0 28.661 14.510 25.450 +XP0 HAJ1 HAJ1 H H 0 28.921 16.529 26.383 +XP0 HAJ2 HAJ2 H H 0 27.463 16.511 27.027 +XP0 HAK1 HAK1 H H 0 28.143 17.161 24.348 +XP0 HAK2 HAK2 H H 0 27.144 17.954 25.308 +XP0 HAM1 HAM1 H H 0 26.158 16.336 23.596 +XP0 HAM2 HAM2 H H 0 25.488 16.434 25.030 +XP0 HAA1 HAA1 H H 0 28.003 10.289 22.246 +XP0 HAA2 HAA2 H H 0 28.945 11.241 22.960 +XP0 HAP HAP H H 0 23.237 11.390 22.211 +XP0 HAI HAI H H 0 21.901 13.186 23.136 +XP0 HAG HAG H H 0 22.917 18.597 24.471 +XP0 HAE HAE H H 0 22.039 20.456 25.552 +XP0 HAD HAD H H 0 20.753 20.195 27.462 +XP0 HAF HAF H H 0 20.337 18.076 28.302 +XP0 HAH HAH H H 0 21.205 16.205 27.237 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +XP0 CAL C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(H)2{1|C<3>,1|N<2>,4|H<1>} +XP0 CAJ C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,2|H<1>} +XP0 CAK C[5](C[5]C[5]HH)(C[5]N[5]HH)(H)2{1|C<3>,2|H<1>} +XP0 CAM C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(H)2{1|C<3>,1|N<2>,4|H<1>} +XP0 NAW N[5](C[6a]C[5a,6a]N[6a])(C[5]C[5]HH)2{3|C<3>,4|H<1>} +XP0 C6 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(N[5]C[5]2){1|C<2>,1|C<3>,1|N<2>,2|C<4>,2|N<3>,4|H<1>} +XP0 C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N[5])(C[5a]C[5a]C){1|C<3>,2|C<4>,2|H<1>} +XP0 N1 N[6a](C[6a]C[5a,6a]N[5])(C[6a]N[6a]N){2|C<3>,2|C<4>} +XP0 C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(NHH){1|C<3>,2|N<3>} +XP0 NAA N(C[6a]N[6a]2)(H)2 +XP0 N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){1|H<1>,3|C<3>} +XP0 C4 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<2>,1|H<1>,1|N<2>,2|N<3>} +XP0 NAP N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|C<2>,2|C<3>} +XP0 CAI C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>} +XP0 CAS C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC){1|H<1>,1|N<3>,2|N<2>} +XP0 CAC C(C[5a]C[5a,6a]C[5a])(CC[6a]) +XP0 CAB C(C[6a]C[6a]2)(CC[5a]) +XP0 CAQ C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +XP0 CAG C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +XP0 CAE C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +XP0 CAD C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +XP0 CAF C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +XP0 CAH C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +XP0 HAL1 H(C[5]C[5]N[5]H) +XP0 HAL2 H(C[5]C[5]N[5]H) +XP0 HAJ1 H(C[5]C[5]2H) +XP0 HAJ2 H(C[5]C[5]2H) +XP0 HAK1 H(C[5]C[5]2H) +XP0 HAK2 H(C[5]C[5]2H) +XP0 HAM1 H(C[5]C[5]N[5]H) +XP0 HAM2 H(C[5]C[5]N[5]H) +XP0 HAA1 H(NC[6a]H) +XP0 HAA2 H(NC[6a]H) +XP0 HAP H(N[5a]C[5a,6a]C[5a]) +XP0 HAI H(C[5a]C[5a]N[5a]) +XP0 HAG H(C[6a]C[6a]2) +XP0 HAE H(C[6a]C[6a]2) +XP0 HAD H(C[6a]C[6a]2) +XP0 HAF H(C[6a]C[6a]2) +XP0 HAH H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -XP0 CAL CAJ SINGLE n 1.511 0.0157 1.511 0.0157 -XP0 CAL NAW SINGLE n 1.462 0.0100 1.462 0.0100 -XP0 CAJ CAK SINGLE n 1.500 0.0200 1.500 0.0200 -XP0 CAK CAM SINGLE n 1.511 0.0157 1.511 0.0157 -XP0 CAM NAW SINGLE n 1.462 0.0100 1.462 0.0100 -XP0 NAW C6 SINGLE n 1.336 0.0100 1.336 0.0100 -XP0 C6 C5 SINGLE y 1.421 0.0100 1.421 0.0100 -XP0 C6 N1 DOUBLE y 1.348 0.0100 1.348 0.0100 -XP0 C5 C4 DOUBLE y 1.417 0.0153 1.417 0.0153 -XP0 C5 CAS SINGLE y 1.438 0.0100 1.438 0.0100 -XP0 N1 C2 SINGLE y 1.362 0.0100 1.362 0.0100 -XP0 C2 NAA SINGLE n 1.349 0.0100 1.349 0.0100 -XP0 C2 N3 DOUBLE y 1.346 0.0100 1.346 0.0100 -XP0 N3 C4 SINGLE y 1.341 0.0100 1.341 0.0100 -XP0 C4 NAP SINGLE y 1.363 0.0100 1.363 0.0100 -XP0 NAP CAI SINGLE y 1.364 0.0124 1.364 0.0124 -XP0 CAI CAS DOUBLE y 1.379 0.0200 1.379 0.0200 -XP0 CAS CAC SINGLE n 1.421 0.0102 1.421 0.0102 -XP0 CAC CAB TRIPLE n 1.193 0.0123 1.193 0.0123 -XP0 CAB CAQ SINGLE n 1.440 0.0103 1.440 0.0103 -XP0 CAQ CAG DOUBLE y 1.393 0.0111 1.393 0.0111 -XP0 CAQ CAH SINGLE y 1.393 0.0111 1.393 0.0111 -XP0 CAG CAE SINGLE y 1.383 0.0100 1.383 0.0100 -XP0 CAE CAD DOUBLE y 1.376 0.0135 1.376 0.0135 -XP0 CAD CAF SINGLE y 1.376 0.0135 1.376 0.0135 -XP0 CAF CAH DOUBLE y 1.383 0.0100 1.383 0.0100 -XP0 CAL HAL1 SINGLE n 1.089 0.0100 0.975 0.0100 -XP0 CAL HAL2 SINGLE n 1.089 0.0100 0.975 0.0100 -XP0 CAJ HAJ1 SINGLE n 1.089 0.0100 0.979 0.0132 -XP0 CAJ HAJ2 SINGLE n 1.089 0.0100 0.979 0.0132 -XP0 CAK HAK1 SINGLE n 1.089 0.0100 0.979 0.0132 -XP0 CAK HAK2 SINGLE n 1.089 0.0100 0.979 0.0132 -XP0 CAM HAM1 SINGLE n 1.089 0.0100 0.975 0.0100 -XP0 CAM HAM2 SINGLE n 1.089 0.0100 0.975 0.0100 -XP0 NAA HAA1 SINGLE n 1.016 0.0100 0.877 0.0200 -XP0 NAA HAA2 SINGLE n 1.016 0.0100 0.877 0.0200 -XP0 NAP HAP SINGLE n 1.016 0.0100 0.883 0.0200 -XP0 CAI HAI SINGLE n 1.082 0.0130 0.941 0.0142 -XP0 CAG HAG SINGLE n 1.082 0.0130 0.941 0.0168 -XP0 CAE HAE SINGLE n 1.082 0.0130 0.944 0.0150 -XP0 CAD HAD SINGLE n 1.082 0.0130 0.944 0.0161 -XP0 CAF HAF SINGLE n 1.082 0.0130 0.944 0.0150 -XP0 CAH HAH SINGLE n 1.082 0.0130 0.941 0.0168 +XP0 CAL CAJ SINGLE n 1.511 0.0141 1.511 0.0141 +XP0 CAL NAW SINGLE n 1.462 0.0100 1.462 0.0100 +XP0 CAJ CAK SINGLE n 1.498 0.0200 1.498 0.0200 +XP0 CAK CAM SINGLE n 1.511 0.0141 1.511 0.0141 +XP0 CAM NAW SINGLE n 1.462 0.0100 1.462 0.0100 +XP0 NAW C6 SINGLE n 1.338 0.0100 1.338 0.0100 +XP0 C6 C5 SINGLE y 1.420 0.0100 1.420 0.0100 +XP0 C6 N1 DOUBLE y 1.346 0.0100 1.346 0.0100 +XP0 C5 C4 DOUBLE y 1.419 0.0163 1.419 0.0163 +XP0 C5 CAS SINGLE y 1.436 0.0100 1.436 0.0100 +XP0 N1 C2 SINGLE y 1.360 0.0100 1.360 0.0100 +XP0 C2 NAA SINGLE n 1.351 0.0100 1.351 0.0100 +XP0 C2 N3 DOUBLE y 1.345 0.0100 1.345 0.0100 +XP0 N3 C4 SINGLE y 1.347 0.0100 1.347 0.0100 +XP0 C4 NAP SINGLE y 1.363 0.0100 1.363 0.0100 +XP0 NAP CAI SINGLE y 1.365 0.0124 1.365 0.0124 +XP0 CAI CAS DOUBLE y 1.385 0.0142 1.385 0.0142 +XP0 CAS CAC SINGLE n 1.423 0.0111 1.423 0.0111 +XP0 CAC CAB TRIPLE n 1.189 0.0170 1.189 0.0170 +XP0 CAB CAQ SINGLE n 1.435 0.0100 1.435 0.0100 +XP0 CAQ CAG DOUBLE y 1.392 0.0124 1.392 0.0124 +XP0 CAQ CAH SINGLE y 1.392 0.0124 1.392 0.0124 +XP0 CAG CAE SINGLE y 1.383 0.0124 1.383 0.0124 +XP0 CAE CAD DOUBLE y 1.375 0.0170 1.375 0.0170 +XP0 CAD CAF SINGLE y 1.375 0.0170 1.375 0.0170 +XP0 CAF CAH DOUBLE y 1.383 0.0124 1.383 0.0124 +XP0 CAL HAL1 SINGLE n 1.092 0.0100 0.976 0.0138 +XP0 CAL HAL2 SINGLE n 1.092 0.0100 0.976 0.0138 +XP0 CAJ HAJ1 SINGLE n 1.092 0.0100 0.980 0.0127 +XP0 CAJ HAJ2 SINGLE n 1.092 0.0100 0.980 0.0127 +XP0 CAK HAK1 SINGLE n 1.092 0.0100 0.980 0.0127 +XP0 CAK HAK2 SINGLE n 1.092 0.0100 0.980 0.0127 +XP0 CAM HAM1 SINGLE n 1.092 0.0100 0.976 0.0138 +XP0 CAM HAM2 SINGLE n 1.092 0.0100 0.976 0.0138 +XP0 NAA HAA1 SINGLE n 1.013 0.0120 0.877 0.0200 +XP0 NAA HAA2 SINGLE n 1.013 0.0120 0.877 0.0200 +XP0 NAP HAP SINGLE n 1.013 0.0120 0.884 0.0200 +XP0 CAI HAI SINGLE n 1.085 0.0150 0.938 0.0112 +XP0 CAG HAG SINGLE n 1.085 0.0150 0.943 0.0163 +XP0 CAE HAE SINGLE n 1.085 0.0150 0.945 0.0183 +XP0 CAD HAD SINGLE n 1.085 0.0150 0.944 0.0170 +XP0 CAF HAF SINGLE n 1.085 0.0150 0.945 0.0183 +XP0 CAH HAH SINGLE n 1.085 0.0150 0.943 0.0163 loop_ _chem_comp_angle.comp_id @@ -121,79 +167,79 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -XP0 CAJ CAL NAW 103.324 1.50 -XP0 CAJ CAL HAL1 111.096 1.50 -XP0 CAJ CAL HAL2 111.096 1.50 -XP0 NAW CAL HAL1 111.096 1.50 -XP0 NAW CAL HAL2 111.096 1.50 -XP0 HAL1 CAL HAL2 109.052 1.50 -XP0 CAL CAJ CAK 104.689 2.29 -XP0 CAL CAJ HAJ1 110.806 1.50 -XP0 CAL CAJ HAJ2 110.806 1.50 -XP0 CAK CAJ HAJ1 110.800 1.50 -XP0 CAK CAJ HAJ2 110.800 1.50 -XP0 HAJ1 CAJ HAJ2 108.899 1.50 -XP0 CAJ CAK CAM 104.689 2.29 -XP0 CAJ CAK HAK1 110.800 1.50 -XP0 CAJ CAK HAK2 110.800 1.50 -XP0 CAM CAK HAK1 110.806 1.50 -XP0 CAM CAK HAK2 110.806 1.50 -XP0 HAK1 CAK HAK2 108.899 1.50 -XP0 CAK CAM NAW 103.324 1.50 -XP0 CAK CAM HAM1 111.096 1.50 -XP0 CAK CAM HAM2 111.096 1.50 -XP0 NAW CAM HAM1 111.096 1.50 -XP0 NAW CAM HAM2 111.096 1.50 -XP0 HAM1 CAM HAM2 109.052 1.50 -XP0 CAL NAW CAM 112.463 1.50 -XP0 CAL NAW C6 123.769 1.50 -XP0 CAM NAW C6 123.769 1.50 -XP0 NAW C6 C5 123.063 1.50 -XP0 NAW C6 N1 117.431 1.50 -XP0 C5 C6 N1 119.505 1.50 -XP0 C6 C5 C4 116.829 1.50 -XP0 C6 C5 CAS 136.276 2.28 -XP0 C4 C5 CAS 106.895 1.50 -XP0 C6 N1 C2 118.763 1.50 -XP0 N1 C2 NAA 117.038 1.50 -XP0 N1 C2 N3 125.662 1.50 -XP0 NAA C2 N3 117.300 1.50 -XP0 C2 NAA HAA1 119.901 1.50 -XP0 C2 NAA HAA2 119.901 1.50 -XP0 HAA1 NAA HAA2 120.198 1.96 -XP0 C2 N3 C4 114.102 1.50 -XP0 C5 C4 N3 125.139 1.50 -XP0 C5 C4 NAP 108.519 1.50 -XP0 N3 C4 NAP 126.342 1.65 -XP0 C4 NAP CAI 108.440 1.50 -XP0 C4 NAP HAP 125.902 1.50 -XP0 CAI NAP HAP 125.658 1.67 -XP0 NAP CAI CAS 107.990 1.50 -XP0 NAP CAI HAI 124.687 1.50 -XP0 CAS CAI HAI 127.323 1.50 -XP0 C5 CAS CAI 108.156 1.50 -XP0 C5 CAS CAC 126.204 3.00 -XP0 CAI CAS CAC 125.640 1.89 -XP0 CAS CAC CAB 177.524 1.50 -XP0 CAC CAB CAQ 176.888 1.50 -XP0 CAB CAQ CAG 120.667 1.50 -XP0 CAB CAQ CAH 120.667 1.50 -XP0 CAG CAQ CAH 118.666 1.50 -XP0 CAQ CAG CAE 120.307 1.50 -XP0 CAQ CAG HAG 119.875 1.50 -XP0 CAE CAG HAG 119.818 1.50 -XP0 CAG CAE CAD 120.334 1.50 -XP0 CAG CAE HAE 119.787 1.50 -XP0 CAD CAE HAE 119.878 1.50 -XP0 CAE CAD CAF 120.052 1.50 -XP0 CAE CAD HAD 119.974 1.50 -XP0 CAF CAD HAD 119.974 1.50 -XP0 CAD CAF CAH 120.334 1.50 -XP0 CAD CAF HAF 119.878 1.50 -XP0 CAH CAF HAF 119.787 1.50 -XP0 CAQ CAH CAF 120.307 1.50 -XP0 CAQ CAH HAH 119.875 1.50 -XP0 CAF CAH HAH 119.818 1.50 +XP0 CAJ CAL NAW 103.320 1.50 +XP0 CAJ CAL HAL1 111.236 1.50 +XP0 CAJ CAL HAL2 111.236 1.50 +XP0 NAW CAL HAL1 111.100 1.50 +XP0 NAW CAL HAL2 111.100 1.50 +XP0 HAL1 CAL HAL2 108.858 1.50 +XP0 CAL CAJ CAK 104.515 3.00 +XP0 CAL CAJ HAJ1 110.813 1.50 +XP0 CAL CAJ HAJ2 110.813 1.50 +XP0 CAK CAJ HAJ1 110.771 1.50 +XP0 CAK CAJ HAJ2 110.771 1.50 +XP0 HAJ1 CAJ HAJ2 108.871 1.50 +XP0 CAJ CAK CAM 104.515 3.00 +XP0 CAJ CAK HAK1 110.771 1.50 +XP0 CAJ CAK HAK2 110.771 1.50 +XP0 CAM CAK HAK1 110.813 1.50 +XP0 CAM CAK HAK2 110.813 1.50 +XP0 HAK1 CAK HAK2 108.871 1.50 +XP0 CAK CAM NAW 103.320 1.50 +XP0 CAK CAM HAM1 111.236 1.50 +XP0 CAK CAM HAM2 111.236 1.50 +XP0 NAW CAM HAM1 111.100 1.50 +XP0 NAW CAM HAM2 111.100 1.50 +XP0 HAM1 CAM HAM2 108.858 1.50 +XP0 CAL NAW CAM 112.413 1.50 +XP0 CAL NAW C6 123.793 1.76 +XP0 CAM NAW C6 123.793 1.76 +XP0 NAW C6 C5 123.212 1.50 +XP0 NAW C6 N1 117.264 1.50 +XP0 C5 C6 N1 119.524 1.50 +XP0 C6 C5 C4 116.848 1.50 +XP0 C6 C5 CAS 135.798 3.00 +XP0 C4 C5 CAS 107.354 3.00 +XP0 C6 N1 C2 118.766 1.50 +XP0 N1 C2 NAA 117.106 1.84 +XP0 N1 C2 N3 125.622 1.50 +XP0 NAA C2 N3 117.272 1.50 +XP0 C2 NAA HAA1 119.831 3.00 +XP0 C2 NAA HAA2 119.831 3.00 +XP0 HAA1 NAA HAA2 120.338 3.00 +XP0 C2 N3 C4 114.140 1.50 +XP0 C5 C4 N3 125.100 1.50 +XP0 C5 C4 NAP 108.442 1.50 +XP0 N3 C4 NAP 126.458 2.85 +XP0 C4 NAP CAI 108.460 1.50 +XP0 C4 NAP HAP 125.520 1.50 +XP0 CAI NAP HAP 126.012 1.50 +XP0 NAP CAI CAS 107.994 3.00 +XP0 NAP CAI HAI 125.650 1.50 +XP0 CAS CAI HAI 126.356 3.00 +XP0 C5 CAS CAI 107.757 1.50 +XP0 C5 CAS CAC 126.362 3.00 +XP0 CAI CAS CAC 125.881 3.00 +XP0 CAS CAC CAB 180.000 3.00 +XP0 CAC CAB CAQ 180.000 3.00 +XP0 CAB CAQ CAG 120.618 1.50 +XP0 CAB CAQ CAH 120.621 1.50 +XP0 CAG CAQ CAH 118.763 1.50 +XP0 CAQ CAG CAE 120.207 1.50 +XP0 CAQ CAG HAG 119.917 1.50 +XP0 CAE CAG HAG 119.876 1.50 +XP0 CAG CAE CAD 120.377 1.50 +XP0 CAG CAE HAE 119.757 1.50 +XP0 CAD CAE HAE 119.867 1.50 +XP0 CAE CAD CAF 120.069 1.50 +XP0 CAE CAD HAD 119.966 1.50 +XP0 CAF CAD HAD 119.966 1.50 +XP0 CAD CAF CAH 120.377 1.50 +XP0 CAD CAF HAF 119.867 1.50 +XP0 CAH CAF HAF 119.757 1.50 +XP0 CAQ CAH CAF 120.207 1.50 +XP0 CAQ CAH HAH 119.917 1.50 +XP0 CAF CAH HAH 119.876 1.50 loop_ _chem_comp_tor.comp_id @@ -205,72 +251,103 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -XP0 sp3_sp3_1 CAK CAJ CAL NAW 60.000 10.0 3 -XP0 sp2_sp3_7 CAM NAW CAL CAJ 0.000 10.0 6 -XP0 const_sp2_sp2_9 C5 C4 N3 C2 0.000 5.0 2 -XP0 const_15 C5 C4 NAP CAI 0.000 10.0 2 -XP0 const_19 CAS CAI NAP C4 0.000 10.0 2 -XP0 const_24 NAP CAI CAS CAC 180.000 10.0 2 -XP0 other_tor_1 CAB CAC CAS C5 90.000 10.0 1 -XP0 other_tor_3 CAQ CAB CAC CAS 180.000 10.0 1 -XP0 other_tor_4 CAC CAB CAQ CAG 90.000 10.0 1 -XP0 const_28 CAE CAG CAQ CAB 180.000 10.0 2 -XP0 const_54 CAF CAH CAQ CAB 180.000 10.0 2 -XP0 const_31 CAD CAE CAG CAQ 0.000 10.0 2 -XP0 const_35 CAF CAD CAE CAG 0.000 10.0 2 -XP0 sp3_sp3_10 CAL CAJ CAK CAM -60.000 10.0 3 -XP0 const_39 CAE CAD CAF CAH 0.000 10.0 2 -XP0 const_43 CAD CAF CAH CAQ 0.000 10.0 2 -XP0 sp3_sp3_19 CAJ CAK CAM NAW 60.000 10.0 3 -XP0 sp2_sp3_1 CAL NAW CAM CAK 0.000 10.0 6 -XP0 sp2_sp2_1 C5 C6 NAW CAL 180.000 5.0 2 -XP0 const_sp2_sp2_2 C4 C5 C6 NAW 180.000 5.0 2 -XP0 const_48 NAW C6 N1 C2 180.000 10.0 2 -XP0 const_sp2_sp2_5 N3 C4 C5 C6 0.000 5.0 2 -XP0 const_52 C6 C5 CAS CAC 0.000 10.0 2 -XP0 const_14 NAA C2 N1 C6 180.000 10.0 2 -XP0 const_12 NAA C2 N3 C4 180.000 10.0 2 -XP0 sp2_sp2_5 N1 C2 NAA HAA1 180.000 5.0 2 +XP0 sp3_sp3_1 CAK CAJ CAL NAW 60.000 10.0 3 +XP0 sp2_sp3_1 CAM NAW CAL CAJ 0.000 20.0 6 +XP0 const_0 C5 C4 N3 C2 0.000 0.0 1 +XP0 const_1 C5 C4 NAP CAI 0.000 0.0 1 +XP0 const_2 CAS CAI NAP C4 0.000 0.0 1 +XP0 const_3 NAP CAI CAS CAC 180.000 0.0 1 +XP0 const_4 CAE CAG CAQ CAB 180.000 0.0 1 +XP0 const_5 CAF CAH CAQ CAB 180.000 0.0 1 +XP0 const_6 CAD CAE CAG CAQ 0.000 0.0 1 +XP0 const_7 CAF CAD CAE CAG 0.000 0.0 1 +XP0 sp3_sp3_2 CAL CAJ CAK CAM -60.000 10.0 3 +XP0 const_8 CAE CAD CAF CAH 0.000 0.0 1 +XP0 const_9 CAD CAF CAH CAQ 0.000 0.0 1 +XP0 sp3_sp3_3 CAJ CAK CAM NAW 60.000 10.0 3 +XP0 sp2_sp3_2 CAL NAW CAM CAK 0.000 20.0 6 +XP0 sp2_sp2_1 C5 C6 NAW CAL 180.000 5.0 2 +XP0 const_10 C4 C5 C6 NAW 180.000 0.0 1 +XP0 const_11 NAW C6 N1 C2 180.000 0.0 1 +XP0 const_12 N3 C4 C5 C6 0.000 0.0 1 +XP0 const_13 C6 C5 CAS CAC 0.000 0.0 1 +XP0 const_14 NAA C2 N1 C6 180.000 0.0 1 +XP0 const_15 NAA C2 N3 C4 180.000 0.0 1 +XP0 sp2_sp2_2 N1 C2 NAA HAA1 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -XP0 plan-1 C2 0.020 -XP0 plan-1 C4 0.020 -XP0 plan-1 C5 0.020 -XP0 plan-1 C6 0.020 -XP0 plan-1 CAC 0.020 -XP0 plan-1 CAI 0.020 -XP0 plan-1 CAS 0.020 -XP0 plan-1 HAI 0.020 -XP0 plan-1 HAP 0.020 -XP0 plan-1 N1 0.020 -XP0 plan-1 N3 0.020 -XP0 plan-1 NAA 0.020 -XP0 plan-1 NAP 0.020 -XP0 plan-1 NAW 0.020 -XP0 plan-2 CAB 0.020 -XP0 plan-2 CAD 0.020 -XP0 plan-2 CAE 0.020 -XP0 plan-2 CAF 0.020 -XP0 plan-2 CAG 0.020 -XP0 plan-2 CAH 0.020 -XP0 plan-2 CAQ 0.020 -XP0 plan-2 HAD 0.020 -XP0 plan-2 HAE 0.020 -XP0 plan-2 HAF 0.020 -XP0 plan-2 HAG 0.020 -XP0 plan-2 HAH 0.020 -XP0 plan-3 C6 0.020 -XP0 plan-3 CAL 0.020 -XP0 plan-3 CAM 0.020 -XP0 plan-3 NAW 0.020 -XP0 plan-4 C2 0.020 -XP0 plan-4 HAA1 0.020 -XP0 plan-4 HAA2 0.020 -XP0 plan-4 NAA 0.020 +XP0 plan-1 C2 0.020 +XP0 plan-1 C4 0.020 +XP0 plan-1 C5 0.020 +XP0 plan-1 C6 0.020 +XP0 plan-1 CAS 0.020 +XP0 plan-1 N1 0.020 +XP0 plan-1 N3 0.020 +XP0 plan-1 NAA 0.020 +XP0 plan-1 NAP 0.020 +XP0 plan-1 NAW 0.020 +XP0 plan-2 C4 0.020 +XP0 plan-2 C5 0.020 +XP0 plan-2 C6 0.020 +XP0 plan-2 CAC 0.020 +XP0 plan-2 CAI 0.020 +XP0 plan-2 CAS 0.020 +XP0 plan-2 HAI 0.020 +XP0 plan-2 HAP 0.020 +XP0 plan-2 N3 0.020 +XP0 plan-2 NAP 0.020 +XP0 plan-3 CAB 0.020 +XP0 plan-3 CAD 0.020 +XP0 plan-3 CAE 0.020 +XP0 plan-3 CAF 0.020 +XP0 plan-3 CAG 0.020 +XP0 plan-3 CAH 0.020 +XP0 plan-3 CAQ 0.020 +XP0 plan-3 HAD 0.020 +XP0 plan-3 HAE 0.020 +XP0 plan-3 HAF 0.020 +XP0 plan-3 HAG 0.020 +XP0 plan-3 HAH 0.020 +XP0 plan-4 C6 0.020 +XP0 plan-4 CAL 0.020 +XP0 plan-4 CAM 0.020 +XP0 plan-4 NAW 0.020 +XP0 plan-5 C2 0.020 +XP0 plan-5 HAA1 0.020 +XP0 plan-5 HAA2 0.020 +XP0 plan-5 NAA 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +XP0 ring-1 CAL NO +XP0 ring-1 CAJ NO +XP0 ring-1 CAK NO +XP0 ring-1 CAM NO +XP0 ring-1 NAW NO +XP0 ring-2 C6 YES +XP0 ring-2 C5 YES +XP0 ring-2 N1 YES +XP0 ring-2 C2 YES +XP0 ring-2 N3 YES +XP0 ring-2 C4 YES +XP0 ring-3 C5 YES +XP0 ring-3 C4 YES +XP0 ring-3 NAP YES +XP0 ring-3 CAI YES +XP0 ring-3 CAS YES +XP0 ring-4 CAQ YES +XP0 ring-4 CAG YES +XP0 ring-4 CAE YES +XP0 ring-4 CAD YES +XP0 ring-4 CAF YES +XP0 ring-4 CAH YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -278,20 +355,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -XP0 SMILES ACDLabs 12.01 n2c(nc(c3c(C#Cc1ccccc1)cnc23)N4CCCC4)N -XP0 InChI InChI 1.03 InChI=1S/C18H17N5/c19-18-21-16-15(17(22-18)23-10-4-5-11-23)14(12-20-16)9-8-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,10-11H2,(H3,19,20,21,22) -XP0 InChIKey InChI 1.03 PFDYIZWUJSPGHR-UHFFFAOYSA-N -XP0 SMILES_CANONICAL CACTVS 3.385 Nc1nc2[nH]cc(C#Cc3ccccc3)c2c(n1)N4CCCC4 -XP0 SMILES CACTVS 3.385 Nc1nc2[nH]cc(C#Cc3ccccc3)c2c(n1)N4CCCC4 -XP0 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1ccc(cc1)C#Cc2c[nH]c3c2c(nc(n3)N)N4CCCC4 -XP0 SMILES "OpenEye OEToolkits" 1.9.2 c1ccc(cc1)C#Cc2c[nH]c3c2c(nc(n3)N)N4CCCC4 +XP0 SMILES ACDLabs 12.01 "n2c(nc(c3c(C#Cc1ccccc1)cnc23)N4CCCC4)N" +XP0 InChI InChI 1.03 "InChI=1S/C18H17N5/c19-18-21-16-15(17(22-18)23-10-4-5-11-23)14(12-20-16)9-8-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,10-11H2,(H3,19,20,21,22)" +XP0 InChIKey InChI 1.03 PFDYIZWUJSPGHR-UHFFFAOYSA-N +XP0 SMILES_CANONICAL CACTVS 3.385 "Nc1nc2[nH]cc(C#Cc3ccccc3)c2c(n1)N4CCCC4" +XP0 SMILES CACTVS 3.385 "Nc1nc2[nH]cc(C#Cc3ccccc3)c2c(n1)N4CCCC4" +XP0 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C#Cc2c[nH]c3c2c(nc(n3)N)N4CCCC4" +XP0 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C#Cc2c[nH]c3c2c(nc(n3)N)N4CCCC4" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -XP0 acedrg 243 "dictionary generator" -XP0 acedrg_database 11 "data source" -XP0 rdkit 2017.03.2 "Chemoinformatics tool" -XP0 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +XP0 acedrg 326 "dictionary generator" +XP0 acedrg_database 12 "data source" +XP0 rdkit 2023.03.3 "Chemoinformatics tool" +XP0 servalcat 0.4.120 'optimization tool' diff --git a/x/XPF.cif b/x/XPF.cif index a28e85a8f..db2d9ac2f 100644 --- a/x/XPF.cif +++ b/x/XPF.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,123 +7,176 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -XPF XPF N-{(3S,4S)-4-[4-(5-cyanothiophen-2-yl)phenoxy]tetrahydrofuran-3-yl}propane-2-sulfonamide NON-POLYMER 46 26 . -# +XPF XPF "N-{(3S,4S)-4-[4-(5-cyanothiophen-2-yl)phenoxy]tetrahydrofuran-3-yl}propane-2-sulfonamide" NON-POLYMER 46 26 . + data_comp_XPF -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -XPF C21 C CR5 0 54.558 81.034 51.972 -XPF C18 C CR16 0 56.886 81.055 52.828 -XPF C16 C CR16 0 56.059 82.994 51.671 -XPF C19 C CR16 0 58.110 81.677 53.011 -XPF C25 C CSP 0 51.582 79.669 49.970 -XPF C23 C CR15 0 52.554 79.917 52.311 -XPF C15 C CR16 0 57.279 83.628 51.845 -XPF C22 C CR15 0 53.720 80.472 52.912 -XPF C24 C CR5 0 52.552 80.077 50.930 -XPF C17 C CR6 0 55.848 81.702 52.156 -XPF C14 C CR6 0 58.319 82.970 52.525 -XPF C5 C CH2 0 62.298 84.542 52.180 -XPF C3 C CH2 0 60.353 84.863 50.912 -XPF C1 C CH1 0 61.266 85.220 53.062 -XPF C2 C CH1 0 59.953 84.824 52.379 -XPF C11 C CH3 0 62.229 87.653 55.660 -XPF C12 C CH3 0 59.914 88.080 56.582 -XPF C10 C CH1 0 60.744 87.342 55.541 -XPF N26 N NSP 0 50.784 79.328 49.215 -XPF N6 N NT1 0 61.365 84.839 54.476 -XPF O8 O O 0 60.995 85.121 56.924 -XPF O9 O O 0 59.080 85.310 55.370 -XPF O4 O O2 0 61.764 84.608 50.860 -XPF O13 O O2 0 59.576 83.475 52.769 -XPF S20 S S2 0 53.928 80.872 50.435 -XPF S7 S S3 0 60.462 85.553 55.665 -XPF H1 H H 0 56.755 80.184 53.162 -XPF H2 H H 0 55.367 83.442 51.217 -XPF H3 H H 0 58.801 81.229 53.466 -XPF H4 H H 0 51.862 79.490 52.790 -XPF H5 H H 0 57.402 84.497 51.510 -XPF H6 H H 0 53.890 80.456 53.838 -XPF H7 H H 0 63.159 85.013 52.226 -XPF H8 H H 0 62.429 83.608 52.451 -XPF H9 H H 0 60.158 85.739 50.524 -XPF H10 H H 0 59.872 84.182 50.401 -XPF H11 H H 0 61.380 86.200 53.001 -XPF H12 H H 0 59.242 85.472 52.589 -XPF H13 H H 0 62.713 87.201 54.948 -XPF H14 H H 0 62.557 87.344 56.523 -XPF H15 H H 0 62.366 88.614 55.587 -XPF H16 H H 0 60.098 89.034 56.526 -XPF H17 H H 0 60.145 87.757 57.470 -XPF H18 H H 0 58.968 87.922 56.415 -XPF H19 H H 0 60.437 87.621 54.645 -XPF H20 H H 0 62.160 84.592 54.768 +XPF C21 C1 C CR5 0 55.880 80.222 53.062 +XPF C18 C2 C CR16 0 58.243 81.055 52.879 +XPF C16 C3 C CR16 0 56.509 82.354 51.886 +XPF C19 C4 C CR16 0 59.184 81.976 52.453 +XPF C25 C5 C CSP 0 52.413 78.460 53.562 +XPF C23 C6 C CR15 0 54.873 78.383 54.119 +XPF C15 C7 C CR16 0 57.440 83.283 51.461 +XPF C22 C8 C CR15 0 56.054 79.103 53.869 +XPF C24 C9 C CR5 0 53.758 78.929 53.517 +XPF C17 C10 C CR6 0 56.880 81.210 52.601 +XPF C14 C11 C CR6 0 58.787 83.099 51.744 +XPF C5 C12 C CH2 0 61.288 86.716 51.958 +XPF C3 C13 C CH2 0 61.075 85.483 49.982 +XPF C1 C14 C CH1 0 59.804 86.405 51.766 +XPF C2 C15 C CH1 0 59.779 85.254 50.733 +XPF C11 C16 C CH3 0 60.201 85.653 56.162 +XPF C12 C17 C CH3 0 59.771 88.124 56.678 +XPF C10 C18 C CH1 0 60.072 87.077 55.598 +XPF N26 N1 N NSP 0 51.331 78.085 53.598 +XPF N6 N2 N N31 0 59.180 86.112 53.074 +XPF O8 O1 O O 0 57.569 86.754 54.840 +XPF O9 O2 O O 0 58.901 88.501 53.716 +XPF O4 O3 O O2 0 61.987 86.021 50.927 +XPF O13 O4 O O 0 59.820 83.950 51.382 +XPF S20 S1 S S2 0 54.208 80.341 52.646 +XPF S7 S2 S S3 0 58.815 87.186 54.280 +XPF H1 H1 H H 0 58.534 80.304 53.355 +XPF H2 H2 H H 0 55.610 82.502 51.683 +XPF H3 H3 H H 0 60.093 81.843 52.653 +XPF H4 H4 H H 0 54.849 77.604 54.646 +XPF H5 H5 H H 0 57.153 84.038 50.980 +XPF H6 H6 H H 0 56.892 78.844 54.217 +XPF H7 H7 H H 0 61.448 87.681 51.883 +XPF H8 H8 H H 0 61.597 86.414 52.839 +XPF H9 H9 H H 0 61.409 84.647 49.622 +XPF H10 H10 H H 0 60.939 86.100 49.244 +XPF H11 H11 H H 0 59.359 87.192 51.359 +XPF H12 H12 H H 0 58.996 85.332 50.137 +XPF H13 H13 H H 0 60.459 85.045 55.449 +XPF H14 H14 H H 0 59.348 85.371 56.533 +XPF H15 H15 H H 0 60.880 85.636 56.859 +XPF H16 H16 H H 0 60.460 88.097 57.365 +XPF H17 H17 H H 0 58.905 87.938 57.081 +XPF H18 H18 H H 0 59.754 89.008 56.275 +XPF H19 H19 H H 0 60.933 87.317 55.166 +XPF H20 H20 H H 0 59.293 85.315 53.403 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +XPF C21 C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<2>,2|C<3>,3|H<1>} +XPF C18 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,1|S<2>,2|C<3>} +XPF C16 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,1|S<2>,2|C<3>} +XPF C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +XPF C25 C(C[5a]C[5a]S[5a])(N) +XPF C23 C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>} +XPF C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +XPF C22 C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<2>,2|C<3>} +XPF C24 C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN){1|C<3>,1|H<1>} +XPF C17 C[6a](C[5a]C[5a]S[5a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>} +XPF C14 C[6a](C[6a]C[6a]H)2(OC[5]){1|C<3>,2|H<1>} +XPF C5 C[5](C[5]C[5]HN)(O[5]C[5])(H)2{1|O<2>,3|H<1>} +XPF C3 C[5](C[5]C[5]HO)(O[5]C[5])(H)2{1|N<3>,3|H<1>} +XPF C1 C[5](C[5]C[5]HO)(C[5]O[5]HH)(NHS)(H){2|H<1>} +XPF C2 C[5](C[5]C[5]HN)(C[5]O[5]HH)(OC[6a])(H){2|H<1>} +XPF C11 C(CCHS)(H)3 +XPF C12 C(CCHS)(H)3 +XPF C10 C(SNOO)(CH3)2(H) +XPF N26 N(CC[5a]) +XPF N6 N(C[5]C[5]2H)(SCOO)(H) +XPF O8 O(SCNO) +XPF O9 O(SCNO) +XPF O4 O[5](C[5]C[5]HH)2{1|N<3>,1|O<2>,2|H<1>} +XPF O13 O(C[6a]C[6a]2)(C[5]C[5]2H) +XPF S20 S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>} +XPF S7 S(NC[5]H)(CCCH)(O)2 +XPF H1 H(C[6a]C[6a]2) +XPF H2 H(C[6a]C[6a]2) +XPF H3 H(C[6a]C[6a]2) +XPF H4 H(C[5a]C[5a]2) +XPF H5 H(C[6a]C[6a]2) +XPF H6 H(C[5a]C[5a]2) +XPF H7 H(C[5]C[5]O[5]H) +XPF H8 H(C[5]C[5]O[5]H) +XPF H9 H(C[5]C[5]O[5]H) +XPF H10 H(C[5]C[5]O[5]H) +XPF H11 H(C[5]C[5]2N) +XPF H12 H(C[5]C[5]2O) +XPF H13 H(CCHH) +XPF H14 H(CCHH) +XPF H15 H(CCHH) +XPF H16 H(CCHH) +XPF H17 H(CCHH) +XPF H18 H(CCHH) +XPF H19 H(CCCS) +XPF H20 H(NC[5]S) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -XPF C3 O4 SINGLE n 1.434 0.0104 1.434 0.0104 -XPF C3 C2 SINGLE n 1.520 0.0161 1.520 0.0161 -XPF C5 O4 SINGLE n 1.420 0.0200 1.420 0.0200 -XPF C25 N26 TRIPLE n 1.149 0.0200 1.149 0.0200 -XPF C24 S20 SINGLE y 1.695 0.0200 1.695 0.0200 -XPF C21 S20 SINGLE y 1.695 0.0200 1.695 0.0200 -XPF C2 O13 SINGLE n 1.446 0.0176 1.446 0.0176 -XPF C1 C2 SINGLE n 1.535 0.0170 1.535 0.0170 -XPF C25 C24 SINGLE n 1.425 0.0143 1.425 0.0143 -XPF C14 O13 SINGLE n 1.370 0.0110 1.370 0.0110 -XPF C23 C24 DOUBLE y 1.385 0.0125 1.385 0.0125 -XPF C19 C14 SINGLE y 1.389 0.0166 1.389 0.0166 -XPF C15 C14 DOUBLE y 1.389 0.0166 1.389 0.0166 -XPF C18 C19 DOUBLE y 1.382 0.0100 1.382 0.0100 -XPF C16 C15 SINGLE y 1.382 0.0100 1.382 0.0100 -XPF C18 C17 SINGLE y 1.392 0.0100 1.392 0.0100 -XPF C16 C17 DOUBLE y 1.392 0.0100 1.392 0.0100 -XPF C21 C17 SINGLE n 1.464 0.0100 1.464 0.0100 -XPF C21 C22 DOUBLE y 1.363 0.0200 1.363 0.0200 -XPF C5 C1 SINGLE n 1.519 0.0130 1.519 0.0130 -XPF C1 N6 SINGLE n 1.466 0.0100 1.466 0.0100 -XPF C23 C22 SINGLE y 1.401 0.0152 1.401 0.0152 -XPF N6 S7 SINGLE n 1.649 0.0200 1.649 0.0200 -XPF O9 S7 DOUBLE n 1.434 0.0100 1.434 0.0100 -XPF C10 S7 SINGLE n 1.814 0.0200 1.814 0.0200 -XPF O8 S7 DOUBLE n 1.434 0.0100 1.434 0.0100 -XPF C12 C10 SINGLE n 1.522 0.0129 1.522 0.0129 -XPF C11 C10 SINGLE n 1.522 0.0129 1.522 0.0129 -XPF C18 H1 SINGLE n 1.082 0.0130 0.941 0.0147 -XPF C16 H2 SINGLE n 1.082 0.0130 0.941 0.0147 -XPF C19 H3 SINGLE n 1.082 0.0130 0.941 0.0179 -XPF C23 H4 SINGLE n 1.082 0.0130 0.944 0.0130 -XPF C15 H5 SINGLE n 1.082 0.0130 0.941 0.0179 -XPF C22 H6 SINGLE n 1.082 0.0130 0.942 0.0154 -XPF C5 H7 SINGLE n 1.089 0.0100 0.982 0.0164 -XPF C5 H8 SINGLE n 1.089 0.0100 0.982 0.0164 -XPF C3 H9 SINGLE n 1.089 0.0100 0.978 0.0200 -XPF C3 H10 SINGLE n 1.089 0.0100 0.978 0.0200 -XPF C1 H11 SINGLE n 1.089 0.0100 0.989 0.0131 -XPF C2 H12 SINGLE n 1.089 0.0100 0.985 0.0119 -XPF C11 H13 SINGLE n 1.089 0.0100 0.973 0.0146 -XPF C11 H14 SINGLE n 1.089 0.0100 0.973 0.0146 -XPF C11 H15 SINGLE n 1.089 0.0100 0.973 0.0146 -XPF C12 H16 SINGLE n 1.089 0.0100 0.973 0.0146 -XPF C12 H17 SINGLE n 1.089 0.0100 0.973 0.0146 -XPF C12 H18 SINGLE n 1.089 0.0100 0.973 0.0146 -XPF C10 H19 SINGLE n 1.089 0.0100 0.988 0.0188 -XPF N6 H20 SINGLE n 1.036 0.0160 0.882 0.0200 +XPF C3 O4 SINGLE n 1.419 0.0100 1.419 0.0100 +XPF C3 C2 SINGLE n 1.513 0.0171 1.513 0.0171 +XPF C5 O4 SINGLE n 1.426 0.0100 1.426 0.0100 +XPF C25 N26 TRIPLE n 1.145 0.0100 1.145 0.0100 +XPF C24 S20 SINGLE y 1.723 0.0100 1.723 0.0100 +XPF C21 S20 SINGLE y 1.727 0.0100 1.727 0.0100 +XPF C2 O13 SINGLE n 1.446 0.0145 1.446 0.0145 +XPF C1 C2 SINGLE n 1.536 0.0167 1.536 0.0167 +XPF C25 C24 SINGLE n 1.425 0.0100 1.425 0.0100 +XPF C14 O13 SINGLE n 1.372 0.0143 1.372 0.0143 +XPF C23 C24 DOUBLE y 1.374 0.0200 1.374 0.0200 +XPF C19 C14 SINGLE y 1.386 0.0100 1.386 0.0100 +XPF C15 C14 DOUBLE y 1.386 0.0100 1.386 0.0100 +XPF C18 C19 DOUBLE y 1.383 0.0100 1.383 0.0100 +XPF C16 C15 SINGLE y 1.383 0.0100 1.383 0.0100 +XPF C18 C17 SINGLE y 1.396 0.0100 1.396 0.0100 +XPF C16 C17 DOUBLE y 1.396 0.0100 1.396 0.0100 +XPF C21 C17 SINGLE n 1.469 0.0100 1.469 0.0100 +XPF C21 C22 DOUBLE y 1.373 0.0200 1.373 0.0200 +XPF C5 C1 SINGLE n 1.526 0.0110 1.526 0.0110 +XPF C1 N6 SINGLE n 1.473 0.0100 1.473 0.0100 +XPF C23 C22 SINGLE y 1.401 0.0100 1.401 0.0100 +XPF N6 S7 SINGLE n 1.639 0.0200 1.639 0.0200 +XPF O9 S7 DOUBLE n 1.433 0.0100 1.433 0.0100 +XPF C10 S7 SINGLE n 1.812 0.0176 1.812 0.0176 +XPF O8 S7 DOUBLE n 1.433 0.0100 1.433 0.0100 +XPF C12 C10 SINGLE n 1.526 0.0167 1.526 0.0167 +XPF C11 C10 SINGLE n 1.526 0.0167 1.526 0.0167 +XPF C18 H1 SINGLE n 1.085 0.0150 0.937 0.0200 +XPF C16 H2 SINGLE n 1.085 0.0150 0.937 0.0200 +XPF C19 H3 SINGLE n 1.085 0.0150 0.941 0.0175 +XPF C23 H4 SINGLE n 1.085 0.0150 0.941 0.0165 +XPF C15 H5 SINGLE n 1.085 0.0150 0.941 0.0175 +XPF C22 H6 SINGLE n 1.085 0.0150 0.944 0.0200 +XPF C5 H7 SINGLE n 1.092 0.0100 0.981 0.0200 +XPF C5 H8 SINGLE n 1.092 0.0100 0.981 0.0200 +XPF C3 H9 SINGLE n 1.092 0.0100 0.970 0.0200 +XPF C3 H10 SINGLE n 1.092 0.0100 0.970 0.0200 +XPF C1 H11 SINGLE n 1.092 0.0100 0.991 0.0200 +XPF C2 H12 SINGLE n 1.092 0.0100 0.987 0.0131 +XPF C11 H13 SINGLE n 1.092 0.0100 0.972 0.0156 +XPF C11 H14 SINGLE n 1.092 0.0100 0.972 0.0156 +XPF C11 H15 SINGLE n 1.092 0.0100 0.972 0.0156 +XPF C12 H16 SINGLE n 1.092 0.0100 0.972 0.0156 +XPF C12 H17 SINGLE n 1.092 0.0100 0.972 0.0156 +XPF C12 H18 SINGLE n 1.092 0.0100 0.972 0.0156 +XPF C10 H19 SINGLE n 1.092 0.0100 0.992 0.0178 +XPF N6 H20 SINGLE n 1.018 0.0520 0.870 0.0100 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -132,91 +184,92 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -XPF S20 C21 C17 120.547 3.00 -XPF S20 C21 C22 108.391 3.00 -XPF C17 C21 C22 131.062 2.36 -XPF C19 C18 C17 120.510 1.50 -XPF C19 C18 H1 119.577 1.50 -XPF C17 C18 H1 119.913 1.50 -XPF C15 C16 C17 120.510 1.50 -XPF C15 C16 H2 119.577 1.50 -XPF C17 C16 H2 119.913 1.50 -XPF C14 C19 C18 119.899 1.50 -XPF C14 C19 H3 120.044 1.50 -XPF C18 C19 H3 120.061 1.50 -XPF N26 C25 C24 178.257 1.50 -XPF C24 C23 C22 107.262 1.50 -XPF C24 C23 H4 127.270 2.63 -XPF C22 C23 H4 125.468 1.50 -XPF C14 C15 C16 119.899 1.50 -XPF C14 C15 H5 120.044 1.50 -XPF C16 C15 H5 120.061 1.50 -XPF C21 C22 C23 107.565 1.50 -XPF C21 C22 H6 126.602 1.50 -XPF C23 C22 H6 125.833 1.50 -XPF S20 C24 C25 121.030 3.00 -XPF S20 C24 C23 108.391 3.00 -XPF C25 C24 C23 130.579 2.67 -XPF C18 C17 C16 118.856 1.50 -XPF C18 C17 C21 120.572 1.61 -XPF C16 C17 C21 120.572 1.61 -XPF O13 C14 C19 119.841 3.00 -XPF O13 C14 C15 119.841 3.00 -XPF C19 C14 C15 120.318 1.50 -XPF O4 C5 C1 105.114 1.50 -XPF O4 C5 H7 110.366 1.50 -XPF O4 C5 H8 110.366 1.50 -XPF C1 C5 H7 110.653 1.50 -XPF C1 C5 H8 110.653 1.50 -XPF H7 C5 H8 108.865 1.50 -XPF O4 C3 C2 106.664 2.41 -XPF O4 C3 H9 110.033 1.50 -XPF O4 C3 H10 110.033 1.50 -XPF C2 C3 H9 110.885 1.87 -XPF C2 C3 H10 110.885 1.87 -XPF H9 C3 H10 108.734 2.05 -XPF C2 C1 C5 104.443 2.26 -XPF C2 C1 N6 113.888 3.00 -XPF C2 C1 H11 109.421 1.65 -XPF C5 C1 N6 113.888 3.00 -XPF C5 C1 H11 109.535 1.50 -XPF N6 C1 H11 108.188 1.50 -XPF C3 C2 O13 109.403 2.79 -XPF C3 C2 C1 103.023 2.34 -XPF C3 C2 H12 111.763 1.50 -XPF O13 C2 C1 109.403 2.79 -XPF O13 C2 H12 110.694 1.50 -XPF C1 C2 H12 110.706 1.50 -XPF C10 C11 H13 109.471 1.50 -XPF C10 C11 H14 109.471 1.50 -XPF C10 C11 H15 109.471 1.50 -XPF H13 C11 H14 109.455 1.50 -XPF H13 C11 H15 109.455 1.50 -XPF H14 C11 H15 109.455 1.50 -XPF C10 C12 H16 109.471 1.50 -XPF C10 C12 H17 109.471 1.50 -XPF C10 C12 H18 109.471 1.50 -XPF H16 C12 H17 109.455 1.50 -XPF H16 C12 H18 109.455 1.50 -XPF H17 C12 H18 109.455 1.50 -XPF S7 C10 C12 110.364 1.50 -XPF S7 C10 C11 110.364 1.50 -XPF S7 C10 H19 106.986 2.11 -XPF C12 C10 C11 112.334 1.50 -XPF C12 C10 H19 108.433 1.50 -XPF C11 C10 H19 108.433 1.50 -XPF C1 N6 S7 121.862 1.91 -XPF C1 N6 H20 117.028 2.63 -XPF S7 N6 H20 112.300 3.00 -XPF C3 O4 C5 107.463 3.00 -XPF C2 O13 C14 118.287 1.70 -XPF C24 S20 C21 108.391 3.00 -XPF N6 S7 O9 107.325 1.50 -XPF N6 S7 C10 106.340 1.53 -XPF N6 S7 O8 107.325 1.50 -XPF O9 S7 C10 107.363 1.73 -XPF O9 S7 O8 119.208 1.50 -XPF C10 S7 O8 107.363 1.73 +XPF S20 C21 C17 121.116 1.50 +XPF S20 C21 C22 110.325 1.50 +XPF C17 C21 C22 128.559 1.50 +XPF C19 C18 C17 121.206 1.50 +XPF C19 C18 H1 119.316 1.50 +XPF C17 C18 H1 119.478 1.50 +XPF C15 C16 C17 121.206 1.50 +XPF C15 C16 H2 119.316 1.50 +XPF C17 C16 H2 119.478 1.50 +XPF C14 C19 C18 119.718 1.50 +XPF C14 C19 H3 120.243 1.50 +XPF C18 C19 H3 120.040 1.50 +XPF N26 C25 C24 180.000 3.00 +XPF C24 C23 C22 110.862 3.00 +XPF C24 C23 H4 124.788 1.50 +XPF C22 C23 H4 124.350 1.50 +XPF C14 C15 C16 119.718 1.50 +XPF C14 C15 H5 120.243 1.50 +XPF C16 C15 H5 120.040 1.50 +XPF C21 C22 C23 112.976 1.50 +XPF C21 C22 H6 123.541 1.92 +XPF C23 C22 H6 123.483 1.50 +XPF S20 C24 C25 122.207 1.50 +XPF S20 C24 C23 109.662 1.50 +XPF C25 C24 C23 128.130 1.50 +XPF C18 C17 C16 117.738 1.50 +XPF C18 C17 C21 121.131 1.50 +XPF C16 C17 C21 121.131 1.50 +XPF O13 C14 C19 119.793 3.00 +XPF O13 C14 C15 119.793 3.00 +XPF C19 C14 C15 120.415 1.50 +XPF O4 C5 C1 105.320 2.16 +XPF O4 C5 H7 110.356 1.50 +XPF O4 C5 H8 110.356 1.50 +XPF C1 C5 H7 110.660 1.50 +XPF C1 C5 H8 110.660 1.50 +XPF H7 C5 H8 108.816 1.50 +XPF O4 C3 C2 106.006 1.50 +XPF O4 C3 H9 110.902 1.50 +XPF O4 C3 H10 110.902 1.50 +XPF C2 C3 H9 110.720 1.50 +XPF C2 C3 H10 110.720 1.50 +XPF H9 C3 H10 108.613 1.50 +XPF C2 C1 C5 104.595 3.00 +XPF C2 C1 N6 113.981 3.00 +XPF C2 C1 H11 108.990 3.00 +XPF C5 C1 N6 109.348 1.50 +XPF C5 C1 H11 109.411 1.95 +XPF N6 C1 H11 109.691 1.50 +XPF C3 C2 O13 109.370 3.00 +XPF C3 C2 C1 101.429 1.50 +XPF C3 C2 H12 111.826 1.84 +XPF O13 C2 C1 109.370 3.00 +XPF O13 C2 H12 110.734 1.50 +XPF C1 C2 H12 110.823 1.82 +XPF C10 C11 H13 109.477 1.50 +XPF C10 C11 H14 109.477 1.50 +XPF C10 C11 H15 109.477 1.50 +XPF H13 C11 H14 109.447 1.50 +XPF H13 C11 H15 109.447 1.50 +XPF H14 C11 H15 109.447 1.50 +XPF C10 C12 H16 109.477 1.50 +XPF C10 C12 H17 109.477 1.50 +XPF C10 C12 H18 109.477 1.50 +XPF H16 C12 H17 109.447 1.50 +XPF H16 C12 H18 109.447 1.50 +XPF H17 C12 H18 109.447 1.50 +XPF S7 C10 C12 110.011 2.81 +XPF S7 C10 C11 110.011 2.81 +XPF S7 C10 H19 106.841 3.00 +XPF C12 C10 C11 112.611 1.50 +XPF C12 C10 H19 108.456 1.50 +XPF C11 C10 H19 108.456 1.50 +XPF C1 N6 S7 121.954 3.00 +XPF C1 N6 H20 117.647 2.93 +XPF S7 N6 H20 111.119 3.00 +XPF C3 O4 C5 107.349 3.00 +XPF C2 O13 C14 118.178 3.00 +XPF C24 S20 C21 96.174 1.50 +XPF N6 S7 O9 106.573 1.50 +XPF N6 S7 C10 106.532 3.00 +XPF N6 S7 O8 106.573 1.50 +XPF O9 S7 C10 107.508 2.80 +XPF O9 S7 O8 119.204 1.60 +XPF C10 S7 O8 107.508 2.80 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -227,31 +280,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -XPF const_22 C17 C21 S20 C24 180.000 10.0 2 -XPF const_37 S20 C21 C22 C23 0.000 10.0 2 -XPF sp2_sp2_4 C18 C17 C21 S20 0.000 5.0 2 -XPF sp2_sp2_1 C19 C14 O13 C2 180.000 5.0 2 -XPF sp3_sp3_31 N6 C1 C5 O4 60.000 10.0 3 -XPF sp3_sp3_1 C1 C5 O4 C3 60.000 10.0 3 -XPF sp3_sp3_10 O13 C2 C3 O4 -60.000 10.0 3 -XPF sp3_sp3_4 C2 C3 O4 C5 -60.000 10.0 3 -XPF sp3_sp3_20 N6 C1 C2 O13 -60.000 10.0 3 -XPF sp3_sp3_37 C2 C1 N6 S7 180.000 10.0 3 -XPF sp3_sp3_25 C3 C2 O13 C14 180.000 10.0 3 -XPF sp3_sp3_70 S7 C10 C11 H13 60.000 10.0 3 -XPF sp3_sp3_58 S7 C10 C12 H16 180.000 10.0 3 -XPF sp3_sp3_54 C12 C10 S7 N6 -60.000 10.0 3 -XPF sp3_sp3_47 C1 N6 S7 O9 180.000 10.0 3 -XPF const_sp2_sp2_1 C17 C18 C19 C14 0.000 5.0 2 -XPF const_33 C16 C17 C18 C19 0.000 10.0 2 -XPF const_13 C14 C15 C16 C17 0.000 10.0 2 -XPF const_17 C15 C16 C17 C18 0.000 10.0 2 -XPF const_sp2_sp2_7 O13 C14 C19 C18 180.000 5.0 2 -XPF other_tor_1 N26 C25 C24 S20 90.000 10.0 1 -XPF const_29 C21 C22 C23 C24 0.000 10.0 2 -XPF const_26 C22 C23 C24 C25 180.000 10.0 2 -XPF const_11 O13 C14 C15 C16 180.000 10.0 2 -XPF const_24 C25 C24 S20 C21 180.000 10.0 2 +XPF const_0 C17 C21 S20 C24 180.000 0.0 1 +XPF const_1 S20 C21 C22 C23 0.000 0.0 1 +XPF sp2_sp2_1 C18 C17 C21 S20 0.000 5.0 2 +XPF sp2_sp2_2 C19 C14 O13 C2 180.000 5.0 2 +XPF sp3_sp3_1 N6 C1 C5 O4 60.000 10.0 3 +XPF sp3_sp3_2 C1 C5 O4 C3 60.000 10.0 3 +XPF sp3_sp3_3 O13 C2 C3 O4 -60.000 10.0 3 +XPF sp3_sp3_4 C2 C3 O4 C5 -60.000 10.0 3 +XPF sp3_sp3_5 N6 C1 C2 O13 -60.000 10.0 3 +XPF sp3_sp3_6 C2 C1 N6 S7 180.000 10.0 3 +XPF sp2_sp3_1 C3 C2 O13 C14 180.000 20.0 3 +XPF sp3_sp3_7 S7 C10 C11 H13 60.000 10.0 3 +XPF sp3_sp3_8 S7 C10 C12 H16 180.000 10.0 3 +XPF sp3_sp3_9 C12 C10 S7 N6 -60.000 10.0 3 +XPF sp3_sp3_10 C1 N6 S7 O9 180.000 10.0 3 +XPF const_2 C17 C18 C19 C14 0.000 0.0 1 +XPF const_3 C16 C17 C18 C19 0.000 0.0 1 +XPF const_4 C14 C15 C16 C17 0.000 0.0 1 +XPF const_5 C15 C16 C17 C18 0.000 0.0 1 +XPF const_6 O13 C14 C19 C18 180.000 0.0 1 +XPF const_7 C21 C22 C23 C24 0.000 0.0 1 +XPF const_8 C22 C23 C24 C25 180.000 0.0 1 +XPF const_9 O13 C14 C15 C16 180.000 0.0 1 +XPF const_10 C25 C24 S20 C21 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -260,56 +313,81 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -XPF chir_1 C1 N6 C2 C5 positive -XPF chir_2 C2 O13 C3 C1 positive -XPF chir_3 C10 S7 C12 C11 both -XPF chir_4 S7 O9 O8 N6 both -XPF chir_5 N6 S7 C1 H20 both +XPF chir_1 C1 N6 C2 C5 positive +XPF chir_2 C2 O13 C3 C1 positive +XPF chir_3 C10 S7 C12 C11 both +XPF chir_4 S7 O9 O8 N6 both +XPF chir_5 N6 S7 C1 H20 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -XPF plan-1 C17 0.020 -XPF plan-1 C21 0.020 -XPF plan-1 C22 0.020 -XPF plan-1 C23 0.020 -XPF plan-1 C24 0.020 -XPF plan-1 C25 0.020 -XPF plan-1 H4 0.020 -XPF plan-1 H6 0.020 -XPF plan-1 S20 0.020 -XPF plan-2 C14 0.020 -XPF plan-2 C15 0.020 -XPF plan-2 C16 0.020 -XPF plan-2 C17 0.020 -XPF plan-2 C18 0.020 -XPF plan-2 C19 0.020 -XPF plan-2 C21 0.020 -XPF plan-2 H1 0.020 -XPF plan-2 H2 0.020 -XPF plan-2 H3 0.020 -XPF plan-2 H5 0.020 -XPF plan-2 O13 0.020 +XPF plan-1 C17 0.020 +XPF plan-1 C21 0.020 +XPF plan-1 C22 0.020 +XPF plan-1 C23 0.020 +XPF plan-1 C24 0.020 +XPF plan-1 C25 0.020 +XPF plan-1 H4 0.020 +XPF plan-1 H6 0.020 +XPF plan-1 S20 0.020 +XPF plan-2 C14 0.020 +XPF plan-2 C15 0.020 +XPF plan-2 C16 0.020 +XPF plan-2 C17 0.020 +XPF plan-2 C18 0.020 +XPF plan-2 C19 0.020 +XPF plan-2 C21 0.020 +XPF plan-2 H1 0.020 +XPF plan-2 H2 0.020 +XPF plan-2 H3 0.020 +XPF plan-2 H5 0.020 +XPF plan-2 O13 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +XPF ring-1 C21 YES +XPF ring-1 C23 YES +XPF ring-1 C22 YES +XPF ring-1 C24 YES +XPF ring-1 S20 YES +XPF ring-2 C18 YES +XPF ring-2 C16 YES +XPF ring-2 C19 YES +XPF ring-2 C15 YES +XPF ring-2 C17 YES +XPF ring-2 C14 YES +XPF ring-3 C5 NO +XPF ring-3 C3 NO +XPF ring-3 C1 NO +XPF ring-3 C2 NO +XPF ring-3 O4 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -XPF SMILES ACDLabs 12.01 O=S(=O)(NC3COCC3Oc2ccc(c1sc(C#N)cc1)cc2)C(C)C -XPF InChI InChI 1.03 InChI=1S/C18H20N2O4S2/c1-12(2)26(21,22)20-16-10-23-11-17(16)24-14-5-3-13(4-6-14)18-8-7-15(9-19)25-18/h3-8,12,16-17,20H,10-11H2,1-2H3/t16-,17+/m0/s1 -XPF InChIKey InChI 1.03 TTYKUKSFWHEBLI-DLBZAZTESA-N -XPF SMILES_CANONICAL CACTVS 3.385 CC(C)[S](=O)(=O)N[C@H]1COC[C@H]1Oc2ccc(cc2)c3sc(cc3)C#N -XPF SMILES CACTVS 3.385 CC(C)[S](=O)(=O)N[CH]1COC[CH]1Oc2ccc(cc2)c3sc(cc3)C#N -XPF SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 CC(C)S(=O)(=O)N[C@H]1COC[C@H]1Oc2ccc(cc2)c3ccc(s3)C#N -XPF SMILES "OpenEye OEToolkits" 1.9.2 CC(C)S(=O)(=O)NC1COCC1Oc2ccc(cc2)c3ccc(s3)C#N +XPF SMILES ACDLabs 12.01 "O=S(=O)(NC3COCC3Oc2ccc(c1sc(C#N)cc1)cc2)C(C)C" +XPF InChI InChI 1.03 "InChI=1S/C18H20N2O4S2/c1-12(2)26(21,22)20-16-10-23-11-17(16)24-14-5-3-13(4-6-14)18-8-7-15(9-19)25-18/h3-8,12,16-17,20H,10-11H2,1-2H3/t16-,17+/m0/s1" +XPF InChIKey InChI 1.03 TTYKUKSFWHEBLI-DLBZAZTESA-N +XPF SMILES_CANONICAL CACTVS 3.385 "CC(C)[S](=O)(=O)N[C@H]1COC[C@H]1Oc2ccc(cc2)c3sc(cc3)C#N" +XPF SMILES CACTVS 3.385 "CC(C)[S](=O)(=O)N[CH]1COC[CH]1Oc2ccc(cc2)c3sc(cc3)C#N" +XPF SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)S(=O)(=O)N[C@H]1COC[C@H]1Oc2ccc(cc2)c3ccc(s3)C#N" +XPF SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)S(=O)(=O)NC1COCC1Oc2ccc(cc2)c3ccc(s3)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -XPF acedrg 243 "dictionary generator" -XPF acedrg_database 11 "data source" -XPF rdkit 2017.03.2 "Chemoinformatics tool" -XPF refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +XPF acedrg 326 "dictionary generator" +XPF acedrg_database 12 "data source" +XPF rdkit 2023.03.3 "Chemoinformatics tool" +XPF servalcat 0.4.120 'optimization tool' diff --git a/x/XT0.cif b/x/XT0.cif index 9c0aec2dc..e2db5ed2e 100644 --- a/x/XT0.cif +++ b/x/XT0.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,126 +7,180 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -XT0 XT0 2-[4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile NON-POLYMER 47 27 . -# +XT0 XT0 "2-[4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile" NON-POLYMER 47 27 . + data_comp_XT0 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -XT0 NAA N NSP 0 35.054 -12.677 15.583 -XT0 CAC C CSP 0 35.995 -12.011 15.532 -XT0 CAV C CR6 0 37.108 -11.100 15.473 -XT0 CAF C CR16 0 37.205 -10.046 16.382 -XT0 CAD C CR16 0 38.270 -9.167 16.332 -XT0 CAE C CR16 0 39.252 -9.328 15.375 -XT0 CAG C CR16 0 39.184 -10.365 14.455 -XT0 CAY C CR6 0 38.115 -11.263 14.498 -XT0 OAS O O2 0 38.018 -12.314 13.584 -XT0 CAX C CR6 0 39.087 -13.175 13.360 -XT0 CAT C CR6 0 39.400 -14.156 14.322 -XT0 CAJ C CR16 0 40.466 -15.018 14.107 -XT0 OAB O OH1 0 38.664 -14.274 15.477 -XT0 CAI C CR16 0 39.842 -13.082 12.215 -XT0 CAH C CR16 0 40.910 -13.955 12.012 -XT0 CAU C CR6 0 41.230 -14.927 12.948 -XT0 CAP C CH2 0 42.392 -15.862 12.715 -XT0 NBA N NT 0 43.681 -15.224 12.981 -XT0 CAK C CR15 0 44.039 -14.333 13.926 -XT0 NAR N NRD5 0 44.746 -15.521 12.203 -XT0 NAQ N NRD5 0 45.759 -14.812 12.666 -XT0 CAW C CR5 0 45.342 -14.086 13.706 -XT0 CAZ C CH1 0 46.254 -13.171 14.461 -XT0 CAN C CH2 0 45.553 -11.965 15.097 -XT0 CAL C CH2 0 46.655 -10.924 15.321 -XT0 CAM C CH2 0 47.809 -11.320 14.478 -XT0 CAO C CH2 0 47.332 -12.489 13.615 -XT0 H1 H H 0 36.536 -9.935 17.037 -XT0 H2 H H 0 38.326 -8.458 16.953 -XT0 H3 H H 0 39.978 -8.727 15.343 -XT0 H4 H H 0 39.861 -10.463 13.807 -XT0 H5 H H 0 40.672 -15.674 14.755 -XT0 H6 H H 0 39.061 -14.300 16.240 -XT0 H7 H H 0 39.637 -12.427 11.567 -XT0 H8 H H 0 41.421 -13.882 11.224 -XT0 H9 H H 0 42.372 -16.172 11.788 -XT0 H10 H H 0 42.297 -16.644 13.295 -XT0 H11 H H 0 43.489 -13.956 14.596 -XT0 H12 H H 0 46.698 -13.692 15.177 -XT0 H13 H H 0 44.859 -11.613 14.499 -XT0 H14 H H 0 45.136 -12.218 15.949 -XT0 H15 H H 0 46.919 -10.899 16.276 -XT0 H16 H H 0 46.336 -10.021 15.065 -XT0 H17 H H 0 48.574 -11.594 15.045 -XT0 H18 H H 0 48.098 -10.562 13.909 -XT0 H19 H H 0 46.958 -12.168 12.766 -XT0 H20 H H 0 48.069 -13.107 13.425 +XT0 NAA N1 N NSP 0 34.873 -12.993 10.872 +XT0 CAC C1 C CSP 0 35.504 -12.111 11.234 +XT0 CAV C2 C CR6 0 36.291 -11.003 11.688 +XT0 CAF C3 C CR16 0 35.745 -9.716 11.740 +XT0 CAD C4 C CR16 0 36.505 -8.662 12.189 +XT0 CAE C5 C CR16 0 37.798 -8.877 12.600 +XT0 CAG C6 C CR16 0 38.351 -10.142 12.556 +XT0 CAY C7 C CR6 0 37.582 -11.222 12.151 +XT0 OAS O1 O O 0 38.071 -12.525 12.037 +XT0 CAX C8 C CR6 0 39.135 -13.165 12.684 +XT0 CAT C9 C CR6 0 39.434 -13.019 14.044 +XT0 CAJ C10 C CR16 0 40.483 -13.735 14.600 +XT0 OAB O2 O OH1 0 38.726 -12.139 14.827 +XT0 CAI C11 C CR16 0 39.814 -14.101 11.941 +XT0 CAH C12 C CR16 0 40.876 -14.800 12.503 +XT0 CAU C13 C CR6 0 41.208 -14.636 13.835 +XT0 CAP C14 C CH2 0 42.351 -15.410 14.448 +XT0 NBA N2 N NH0 0 43.585 -14.618 14.561 +XT0 CAK C15 C CR15 0 44.570 -14.711 15.469 +XT0 NAR N3 N N20 0 43.871 -13.654 13.674 +XT0 NAQ N4 N N20 0 45.030 -13.132 14.030 +XT0 CAW C16 C CR5 0 45.485 -13.758 15.136 +XT0 CAZ C17 C CH1 0 46.780 -13.441 15.817 +XT0 CAN C18 C CH2 0 46.634 -12.958 17.268 +XT0 CAL C19 C CH2 0 47.971 -12.311 17.622 +XT0 CAM C20 C CH2 0 48.602 -11.895 16.335 +XT0 CAO C21 C CH2 0 47.663 -12.335 15.214 +XT0 H1 H1 H H 0 34.858 -9.572 11.457 +XT0 H2 H2 H H 0 36.138 -7.792 12.215 +XT0 H3 H3 H H 0 38.320 -8.153 12.908 +XT0 H4 H4 H H 0 39.236 -10.279 12.850 +XT0 H5 H5 H H 0 40.703 -13.613 15.511 +XT0 H6 H6 H H 0 38.968 -12.113 15.652 +XT0 H7 H7 H H 0 39.613 -14.209 11.026 +XT0 H8 H8 H H 0 41.364 -15.409 11.971 +XT0 H9 H9 H H 0 42.534 -16.205 13.905 +XT0 H10 H10 H H 0 42.089 -15.715 15.341 +XT0 H11 H11 H H 0 44.625 -15.305 16.201 +XT0 H12 H12 H H 0 47.316 -14.274 15.832 +XT0 H13 H13 H H 0 46.447 -13.711 17.865 +XT0 H14 H14 H H 0 45.904 -12.308 17.347 +XT0 H15 H15 H H 0 47.828 -11.530 18.206 +XT0 H16 H16 H H 0 48.547 -12.956 18.096 +XT0 H17 H17 H H 0 48.726 -10.917 16.312 +XT0 H18 H18 H H 0 49.484 -12.323 16.229 +XT0 H19 H19 H H 0 47.118 -11.580 14.908 +XT0 H20 H20 H H 0 48.175 -12.678 14.452 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +XT0 NAA N(CC[6a]) +XT0 CAC C(C[6a]C[6a]2)(N) +XT0 CAV C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN){1|C<3>,2|H<1>} +XT0 CAF C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +XT0 CAD C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +XT0 CAE C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +XT0 CAG C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +XT0 CAY C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC[6a]){1|C<3>,2|H<1>} +XT0 OAS O(C[6a]C[6a]2)2 +XT0 CAX C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC[6a]){1|C<3>,2|H<1>} +XT0 CAT C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OH){1|C<3>,1|C<4>,1|H<1>} +XT0 CAJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +XT0 OAB O(C[6a]C[6a]2)(H) +XT0 CAI C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|O<2>} +XT0 CAH C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +XT0 CAU C[6a](C[6a]C[6a]H)2(CN[5a]HH){1|C<3>,1|H<1>,1|O<2>} +XT0 CAP C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2 +XT0 NBA N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6a]HH){1|C<4>} +XT0 CAK C[5a](C[5a]N[5a]C[5])(N[5a]N[5a]C)(H){1|H<1>,2|C<4>} +XT0 NAR N[5a](N[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>} +XT0 NAQ N[5a](C[5a]C[5a]C[5])(N[5a]N[5a]){2|H<1>,3|C<4>} +XT0 CAW C[5a](C[5a]N[5a]H)(C[5]C[5]2H)(N[5a]N[5a]){3|C<4>,4|H<1>} +XT0 CAZ C[5](C[5a]C[5a]N[5a])(C[5]C[5]HH)2(H){1|N<2>,1|N<3>,5|H<1>} +XT0 CAN C[5](C[5]C[5a]C[5]H)(C[5]C[5]HH)(H)2{1|C<3>,1|N<2>,4|H<1>} +XT0 CAL C[5](C[5]C[5]HH)2(H)2{1|C<3>,3|H<1>} +XT0 CAM C[5](C[5]C[5]HH)2(H)2{1|C<3>,3|H<1>} +XT0 CAO C[5](C[5]C[5a]C[5]H)(C[5]C[5]HH)(H)2{1|C<3>,1|N<2>,4|H<1>} +XT0 H1 H(C[6a]C[6a]2) +XT0 H2 H(C[6a]C[6a]2) +XT0 H3 H(C[6a]C[6a]2) +XT0 H4 H(C[6a]C[6a]2) +XT0 H5 H(C[6a]C[6a]2) +XT0 H6 H(OC[6a]) +XT0 H7 H(C[6a]C[6a]2) +XT0 H8 H(C[6a]C[6a]2) +XT0 H9 H(CC[6a]N[5a]H) +XT0 H10 H(CC[6a]N[5a]H) +XT0 H11 H(C[5a]C[5a]N[5a]) +XT0 H12 H(C[5]C[5a]C[5]2) +XT0 H13 H(C[5]C[5]2H) +XT0 H14 H(C[5]C[5]2H) +XT0 H15 H(C[5]C[5]2H) +XT0 H16 H(C[5]C[5]2H) +XT0 H17 H(C[5]C[5]2H) +XT0 H18 H(C[5]C[5]2H) +XT0 H19 H(C[5]C[5]2H) +XT0 H20 H(C[5]C[5]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -XT0 NAA CAC TRIPLE n 1.149 0.0200 1.149 0.0200 -XT0 CAC CAV SINGLE n 1.438 0.0100 1.438 0.0100 -XT0 CAI CAH DOUBLE y 1.391 0.0100 1.391 0.0100 -XT0 CAX CAI SINGLE y 1.372 0.0100 1.372 0.0100 -XT0 CAV CAF DOUBLE y 1.392 0.0100 1.392 0.0100 -XT0 CAV CAY SINGLE y 1.402 0.0131 1.402 0.0131 -XT0 CAF CAD SINGLE y 1.380 0.0100 1.380 0.0100 -XT0 CAY OAS SINGLE n 1.391 0.0127 1.391 0.0127 -XT0 OAS CAX SINGLE n 1.389 0.0100 1.389 0.0100 -XT0 CAG CAY DOUBLE y 1.388 0.0123 1.388 0.0123 -XT0 CAH CAU SINGLE y 1.384 0.0100 1.384 0.0100 -XT0 CAX CAT DOUBLE y 1.405 0.0100 1.405 0.0100 -XT0 CAD CAE DOUBLE y 1.376 0.0124 1.376 0.0124 -XT0 CAE CAG SINGLE y 1.384 0.0100 1.384 0.0100 -XT0 NAR NAQ DOUBLE y 1.317 0.0113 1.317 0.0113 -XT0 NBA NAR SINGLE y 1.359 0.0200 1.359 0.0200 -XT0 NAQ CAW SINGLE y 1.320 0.0200 1.320 0.0200 -XT0 CAU CAP SINGLE n 1.509 0.0100 1.509 0.0100 -XT0 CAJ CAU DOUBLE y 1.386 0.0100 1.386 0.0100 -XT0 CAT CAJ SINGLE y 1.383 0.0100 1.383 0.0100 -XT0 CAT OAB SINGLE n 1.374 0.0155 1.374 0.0155 -XT0 CAP NBA SINGLE n 1.460 0.0129 1.460 0.0129 -XT0 NBA CAK SINGLE y 1.353 0.0143 1.353 0.0143 -XT0 CAK CAW DOUBLE y 1.344 0.0140 1.344 0.0140 -XT0 CAW CAZ SINGLE n 1.494 0.0107 1.494 0.0107 -XT0 CAZ CAO SINGLE n 1.535 0.0160 1.535 0.0160 -XT0 CAM CAO SINGLE n 1.530 0.0131 1.530 0.0131 -XT0 CAZ CAN SINGLE n 1.535 0.0160 1.535 0.0160 -XT0 CAL CAM SINGLE n 1.476 0.0200 1.476 0.0200 -XT0 CAN CAL SINGLE n 1.530 0.0131 1.530 0.0131 -XT0 CAF H1 SINGLE n 1.082 0.0130 0.942 0.0184 -XT0 CAD H2 SINGLE n 1.082 0.0130 0.944 0.0150 -XT0 CAE H3 SINGLE n 1.082 0.0130 0.943 0.0183 -XT0 CAG H4 SINGLE n 1.082 0.0130 0.942 0.0129 -XT0 CAJ H5 SINGLE n 1.082 0.0130 0.945 0.0164 -XT0 OAB H6 SINGLE n 0.966 0.0059 0.861 0.0200 -XT0 CAI H7 SINGLE n 1.082 0.0130 0.944 0.0200 -XT0 CAH H8 SINGLE n 1.082 0.0130 0.943 0.0173 -XT0 CAP H9 SINGLE n 1.089 0.0100 0.978 0.0118 -XT0 CAP H10 SINGLE n 1.089 0.0100 0.978 0.0118 -XT0 CAK H11 SINGLE n 1.082 0.0130 0.945 0.0191 -XT0 CAZ H12 SINGLE n 1.089 0.0100 0.991 0.0155 -XT0 CAN H13 SINGLE n 1.089 0.0100 0.981 0.0186 -XT0 CAN H14 SINGLE n 1.089 0.0100 0.981 0.0186 -XT0 CAL H15 SINGLE n 1.089 0.0100 0.991 0.0100 -XT0 CAL H16 SINGLE n 1.089 0.0100 0.991 0.0100 -XT0 CAM H17 SINGLE n 1.089 0.0100 0.991 0.0100 -XT0 CAM H18 SINGLE n 1.089 0.0100 0.991 0.0100 -XT0 CAO H19 SINGLE n 1.089 0.0100 0.981 0.0186 -XT0 CAO H20 SINGLE n 1.089 0.0100 0.981 0.0186 +XT0 NAA CAC TRIPLE n 1.143 0.0104 1.143 0.0104 +XT0 CAC CAV SINGLE n 1.433 0.0100 1.433 0.0100 +XT0 CAI CAH DOUBLE y 1.392 0.0100 1.392 0.0100 +XT0 CAX CAI SINGLE y 1.373 0.0138 1.373 0.0138 +XT0 CAV CAF DOUBLE y 1.399 0.0100 1.399 0.0100 +XT0 CAV CAY SINGLE y 1.388 0.0100 1.388 0.0100 +XT0 CAF CAD SINGLE y 1.376 0.0100 1.376 0.0100 +XT0 CAY OAS SINGLE n 1.390 0.0119 1.390 0.0119 +XT0 OAS CAX SINGLE n 1.394 0.0100 1.394 0.0100 +XT0 CAG CAY DOUBLE y 1.383 0.0100 1.383 0.0100 +XT0 CAH CAU SINGLE y 1.384 0.0100 1.384 0.0100 +XT0 CAX CAT DOUBLE y 1.393 0.0108 1.393 0.0108 +XT0 CAD CAE DOUBLE y 1.376 0.0151 1.376 0.0151 +XT0 CAE CAG SINGLE y 1.381 0.0100 1.381 0.0100 +XT0 NAR NAQ DOUBLE y 1.319 0.0100 1.319 0.0100 +XT0 NBA NAR SINGLE y 1.340 0.0100 1.340 0.0100 +XT0 NAQ CAW SINGLE y 1.337 0.0200 1.337 0.0200 +XT0 CAU CAP SINGLE n 1.508 0.0100 1.508 0.0100 +XT0 CAJ CAU DOUBLE y 1.387 0.0100 1.387 0.0100 +XT0 CAT CAJ SINGLE y 1.383 0.0100 1.383 0.0100 +XT0 CAT OAB SINGLE n 1.370 0.0100 1.370 0.0100 +XT0 CAP NBA SINGLE n 1.468 0.0100 1.468 0.0100 +XT0 NBA CAK SINGLE y 1.344 0.0100 1.344 0.0100 +XT0 CAK CAW DOUBLE y 1.359 0.0200 1.359 0.0200 +XT0 CAW CAZ SINGLE n 1.492 0.0100 1.492 0.0100 +XT0 CAZ CAO SINGLE n 1.533 0.0131 1.533 0.0131 +XT0 CAM CAO SINGLE n 1.526 0.0100 1.526 0.0100 +XT0 CAZ CAN SINGLE n 1.533 0.0131 1.533 0.0131 +XT0 CAL CAM SINGLE n 1.490 0.0200 1.490 0.0200 +XT0 CAN CAL SINGLE n 1.526 0.0100 1.526 0.0100 +XT0 CAF H1 SINGLE n 1.085 0.0150 0.942 0.0182 +XT0 CAD H2 SINGLE n 1.085 0.0150 0.945 0.0183 +XT0 CAE H3 SINGLE n 1.085 0.0150 0.944 0.0200 +XT0 CAG H4 SINGLE n 1.085 0.0150 0.943 0.0166 +XT0 CAJ H5 SINGLE n 1.085 0.0150 0.945 0.0144 +XT0 OAB H6 SINGLE n 0.966 0.0059 0.858 0.0200 +XT0 CAI H7 SINGLE n 1.085 0.0150 0.943 0.0178 +XT0 CAH H8 SINGLE n 1.085 0.0150 0.944 0.0143 +XT0 CAP H9 SINGLE n 1.092 0.0100 0.979 0.0121 +XT0 CAP H10 SINGLE n 1.092 0.0100 0.979 0.0121 +XT0 CAK H11 SINGLE n 1.085 0.0150 0.944 0.0100 +XT0 CAZ H12 SINGLE n 1.092 0.0100 0.989 0.0162 +XT0 CAN H13 SINGLE n 1.092 0.0100 0.980 0.0103 +XT0 CAN H14 SINGLE n 1.092 0.0100 0.980 0.0103 +XT0 CAL H15 SINGLE n 1.092 0.0100 0.986 0.0100 +XT0 CAL H16 SINGLE n 1.092 0.0100 0.986 0.0100 +XT0 CAM H17 SINGLE n 1.092 0.0100 0.986 0.0100 +XT0 CAM H18 SINGLE n 1.092 0.0100 0.986 0.0100 +XT0 CAO H19 SINGLE n 1.092 0.0100 0.980 0.0103 +XT0 CAO H20 SINGLE n 1.092 0.0100 0.980 0.0103 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -135,92 +188,93 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -XT0 NAA CAC CAV 177.968 1.50 -XT0 CAC CAV CAF 120.671 1.50 -XT0 CAC CAV CAY 120.024 1.50 -XT0 CAF CAV CAY 119.305 1.50 -XT0 CAV CAF CAD 120.809 1.50 -XT0 CAV CAF H1 119.454 1.50 -XT0 CAD CAF H1 119.738 1.50 -XT0 CAF CAD CAE 120.159 1.50 -XT0 CAF CAD H2 119.875 1.50 -XT0 CAE CAD H2 119.966 1.50 -XT0 CAD CAE CAG 120.660 1.50 -XT0 CAD CAE H3 119.854 1.50 -XT0 CAG CAE H3 119.485 1.50 -XT0 CAY CAG CAE 119.401 1.50 -XT0 CAY CAG H4 120.304 1.50 -XT0 CAE CAG H4 120.295 1.50 -XT0 CAV CAY OAS 119.499 2.02 -XT0 CAV CAY CAG 119.666 1.50 -XT0 OAS CAY CAG 120.835 2.24 -XT0 CAY OAS CAX 118.469 2.57 -XT0 CAI CAX OAS 121.823 2.43 -XT0 CAI CAX CAT 119.761 1.50 -XT0 OAS CAX CAT 118.416 2.23 -XT0 CAX CAT CAJ 119.761 1.50 -XT0 CAX CAT OAB 120.119 3.00 -XT0 CAJ CAT OAB 120.119 3.00 -XT0 CAU CAJ CAT 120.350 1.50 -XT0 CAU CAJ H5 119.966 1.50 -XT0 CAT CAJ H5 119.684 1.50 -XT0 CAT OAB H6 120.000 3.00 -XT0 CAH CAI CAX 120.084 1.50 -XT0 CAH CAI H7 120.012 1.50 -XT0 CAX CAI H7 119.904 1.50 -XT0 CAI CAH CAU 121.337 1.50 -XT0 CAI CAH H8 119.184 1.50 -XT0 CAU CAH H8 119.479 1.50 -XT0 CAH CAU CAP 120.638 1.50 -XT0 CAH CAU CAJ 118.706 1.50 -XT0 CAP CAU CAJ 120.656 1.50 -XT0 CAU CAP NBA 111.971 2.43 -XT0 CAU CAP H9 109.138 1.50 -XT0 CAU CAP H10 109.138 1.50 -XT0 NBA CAP H9 109.096 1.50 -XT0 NBA CAP H10 109.096 1.50 -XT0 H9 CAP H10 107.929 1.50 -XT0 NAR NBA CAP 118.100 1.50 -XT0 NAR NBA CAK 111.346 1.50 -XT0 CAP NBA CAK 124.795 3.00 -XT0 NBA CAK CAW 107.416 2.05 -XT0 NBA CAK H11 126.262 1.50 -XT0 CAW CAK H11 126.322 1.50 -XT0 NAQ NAR NBA 107.756 1.50 -XT0 NAR NAQ CAW 108.842 1.50 -XT0 NAQ CAW CAK 110.451 2.56 -XT0 NAQ CAW CAZ 121.473 2.31 -XT0 CAK CAW CAZ 128.077 2.98 -XT0 CAW CAZ CAO 114.431 2.43 -XT0 CAW CAZ CAN 114.431 2.43 -XT0 CAW CAZ H12 108.602 1.50 -XT0 CAO CAZ CAN 102.534 1.50 -XT0 CAO CAZ H12 108.728 1.50 -XT0 CAN CAZ H12 108.728 1.50 -XT0 CAZ CAN CAL 104.854 1.66 -XT0 CAZ CAN H13 110.714 1.50 -XT0 CAZ CAN H14 110.714 1.50 -XT0 CAL CAN H13 110.839 1.50 -XT0 CAL CAN H14 110.839 1.50 -XT0 H13 CAN H14 108.877 1.50 -XT0 CAM CAL CAN 105.475 1.91 -XT0 CAM CAL H15 110.679 1.50 -XT0 CAM CAL H16 110.679 1.50 -XT0 CAN CAL H15 110.839 1.50 -XT0 CAN CAL H16 110.839 1.50 -XT0 H15 CAL H16 108.634 1.62 -XT0 CAO CAM CAL 105.475 1.91 -XT0 CAO CAM H17 110.839 1.50 -XT0 CAO CAM H18 110.839 1.50 -XT0 CAL CAM H17 110.679 1.50 -XT0 CAL CAM H18 110.679 1.50 -XT0 H17 CAM H18 108.634 1.62 -XT0 CAZ CAO CAM 104.854 1.66 -XT0 CAZ CAO H19 110.714 1.50 -XT0 CAZ CAO H20 110.714 1.50 -XT0 CAM CAO H19 110.839 1.50 -XT0 CAM CAO H20 110.839 1.50 -XT0 H19 CAO H20 108.877 1.50 +XT0 NAA CAC CAV 180.000 3.00 +XT0 CAC CAV CAF 120.784 1.50 +XT0 CAC CAV CAY 119.636 1.50 +XT0 CAF CAV CAY 119.579 1.50 +XT0 CAV CAF CAD 120.384 1.50 +XT0 CAV CAF H1 119.580 2.11 +XT0 CAD CAF H1 120.036 1.50 +XT0 CAF CAD CAE 120.178 1.50 +XT0 CAF CAD H2 119.856 1.50 +XT0 CAE CAD H2 119.966 1.50 +XT0 CAD CAE CAG 120.635 1.50 +XT0 CAD CAE H3 119.877 1.50 +XT0 CAG CAE H3 119.487 1.50 +XT0 CAY CAG CAE 119.428 1.50 +XT0 CAY CAG H4 120.202 1.50 +XT0 CAE CAG H4 120.370 1.50 +XT0 CAV CAY OAS 118.117 2.11 +XT0 CAV CAY CAG 119.795 1.50 +XT0 OAS CAY CAG 122.088 3.00 +XT0 CAY OAS CAX 118.073 3.00 +XT0 CAI CAX OAS 122.490 3.00 +XT0 CAI CAX CAT 119.634 1.50 +XT0 OAS CAX CAT 117.876 3.00 +XT0 CAX CAT CAJ 119.634 1.50 +XT0 CAX CAT OAB 119.610 3.00 +XT0 CAJ CAT OAB 120.756 3.00 +XT0 CAU CAJ CAT 120.190 1.50 +XT0 CAU CAJ H5 120.044 1.50 +XT0 CAT CAJ H5 119.766 1.50 +XT0 CAT OAB H6 110.035 3.00 +XT0 CAH CAI CAX 119.910 1.50 +XT0 CAH CAI H7 120.056 1.50 +XT0 CAX CAI H7 120.034 1.50 +XT0 CAI CAH CAU 121.225 1.50 +XT0 CAI CAH H8 119.235 1.50 +XT0 CAU CAH H8 119.540 1.50 +XT0 CAH CAU CAP 120.286 1.62 +XT0 CAH CAU CAJ 119.408 1.50 +XT0 CAP CAU CAJ 120.307 2.22 +XT0 CAU CAP NBA 112.139 1.50 +XT0 CAU CAP H9 109.157 1.50 +XT0 CAU CAP H10 109.157 1.50 +XT0 NBA CAP H9 109.040 1.50 +XT0 NBA CAP H10 109.040 1.50 +XT0 H9 CAP H10 107.955 1.50 +XT0 NAR NBA CAP 120.185 1.50 +XT0 NAR NBA CAK 110.699 1.50 +XT0 CAP NBA CAK 129.116 1.50 +XT0 NBA CAK CAW 106.342 1.50 +XT0 NBA CAK H11 127.593 1.50 +XT0 CAW CAK H11 126.065 2.10 +XT0 NAQ NAR NBA 106.758 1.50 +XT0 NAR NAQ CAW 108.504 1.50 +XT0 NAQ CAW CAK 107.697 1.50 +XT0 NAQ CAW CAZ 122.095 3.00 +XT0 CAK CAW CAZ 130.208 3.00 +XT0 CAW CAZ CAO 114.362 3.00 +XT0 CAW CAZ CAN 114.362 3.00 +XT0 CAW CAZ H12 108.248 1.52 +XT0 CAO CAZ CAN 103.356 2.73 +XT0 CAO CAZ H12 107.843 1.50 +XT0 CAN CAZ H12 107.843 1.50 +XT0 CAZ CAN CAL 105.530 1.50 +XT0 CAZ CAN H13 110.715 1.50 +XT0 CAZ CAN H14 110.715 1.50 +XT0 CAL CAN H13 110.629 1.50 +XT0 CAL CAN H14 110.629 1.50 +XT0 H13 CAN H14 108.678 1.50 +XT0 CAM CAL CAN 105.779 3.00 +XT0 CAM CAL H15 110.565 1.50 +XT0 CAM CAL H16 110.565 1.50 +XT0 CAN CAL H15 110.298 1.50 +XT0 CAN CAL H16 110.298 1.50 +XT0 H15 CAL H16 108.604 1.88 +XT0 CAO CAM CAL 105.779 3.00 +XT0 CAO CAM H17 110.298 1.50 +XT0 CAO CAM H18 110.298 1.50 +XT0 CAL CAM H17 110.565 1.50 +XT0 CAL CAM H18 110.565 1.50 +XT0 H17 CAM H18 108.604 1.88 +XT0 CAZ CAO CAM 105.530 1.50 +XT0 CAZ CAO H19 110.715 1.50 +XT0 CAZ CAO H20 110.715 1.50 +XT0 CAM CAO H19 110.629 1.50 +XT0 CAM CAO H20 110.629 1.50 +XT0 H19 CAO H20 108.678 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -231,35 +285,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -XT0 const_38 CAU CAJ CAT OAB 180.000 10.0 2 -XT0 sp2_sp2_5 CAX CAT OAB H6 180.000 5.0 2 -XT0 const_34 CAT CAJ CAU CAP 180.000 10.0 2 -XT0 const_25 CAU CAH CAI CAX 0.000 10.0 2 -XT0 const_30 CAI CAH CAU CAP 180.000 10.0 2 -XT0 sp2_sp3_2 CAH CAU CAP NBA -90.000 10.0 6 -XT0 sp2_sp3_8 NAR NBA CAP CAU -90.000 10.0 6 -XT0 const_59 CAW CAK NBA CAP 180.000 10.0 2 -XT0 const_42 NAQ NAR NBA CAP 180.000 10.0 2 -XT0 const_46 NBA CAK CAW NAQ 0.000 10.0 2 -XT0 const_43 CAW NAQ NAR NBA 0.000 10.0 2 -XT0 other_tor_1 NAA CAC CAV CAF 90.000 10.0 1 -XT0 const_44 CAK CAW NAQ NAR 0.000 10.0 2 -XT0 sp2_sp3_14 NAQ CAW CAZ CAO -90.000 10.0 6 -XT0 sp3_sp3_38 CAL CAN CAZ CAW -60.000 10.0 3 -XT0 sp3_sp3_3 CAM CAO CAZ CAW -60.000 10.0 3 -XT0 sp3_sp3_28 CAM CAL CAN CAZ -60.000 10.0 3 -XT0 sp3_sp3_19 CAN CAL CAM CAO 60.000 10.0 3 -XT0 sp3_sp3_10 CAL CAM CAO CAZ -60.000 10.0 3 -XT0 const_sp2_sp2_2 CAD CAF CAV CAC 180.000 5.0 2 -XT0 const_53 CAC CAV CAY OAS 0.000 10.0 2 -XT0 const_sp2_sp2_5 CAE CAD CAF CAV 0.000 5.0 2 -XT0 const_sp2_sp2_9 CAF CAD CAE CAG 0.000 5.0 2 -XT0 const_13 CAD CAE CAG CAY 0.000 10.0 2 -XT0 const_18 CAE CAG CAY OAS 180.000 10.0 2 -XT0 sp2_sp2_1 CAV CAY OAS CAX 180.000 5.0 2 -XT0 sp2_sp2_3 CAI CAX OAS CAY 180.000 5.0 2 -XT0 const_57 OAB CAT CAX OAS 0.000 10.0 2 -XT0 const_22 CAH CAI CAX OAS 180.000 10.0 2 +XT0 const_0 CAU CAJ CAT OAB 180.000 0.0 1 +XT0 sp2_sp2_1 CAX CAT OAB H6 180.000 5.0 2 +XT0 const_1 CAT CAJ CAU CAP 180.000 0.0 1 +XT0 const_2 CAU CAH CAI CAX 0.000 0.0 1 +XT0 const_3 CAI CAH CAU CAP 180.000 0.0 1 +XT0 sp2_sp3_1 CAH CAU CAP NBA -90.000 20.0 6 +XT0 sp2_sp3_2 NAR NBA CAP CAU -90.000 20.0 6 +XT0 const_4 CAW CAK NBA CAP 180.000 0.0 1 +XT0 const_5 NAQ NAR NBA CAP 180.000 0.0 1 +XT0 const_6 NBA CAK CAW NAQ 0.000 0.0 1 +XT0 const_7 CAW NAQ NAR NBA 0.000 0.0 1 +XT0 const_8 CAK CAW NAQ NAR 0.000 0.0 1 +XT0 sp2_sp3_3 NAQ CAW CAZ CAO -90.000 20.0 6 +XT0 sp3_sp3_1 CAL CAN CAZ CAW -60.000 10.0 3 +XT0 sp3_sp3_2 CAM CAO CAZ CAW -60.000 10.0 3 +XT0 sp3_sp3_3 CAM CAL CAN CAZ -60.000 10.0 3 +XT0 sp3_sp3_4 CAN CAL CAM CAO 60.000 10.0 3 +XT0 sp3_sp3_5 CAL CAM CAO CAZ -60.000 10.0 3 +XT0 const_9 CAD CAF CAV CAC 180.000 0.0 1 +XT0 const_10 CAC CAV CAY OAS 0.000 0.0 1 +XT0 const_11 CAE CAD CAF CAV 0.000 0.0 1 +XT0 const_12 CAF CAD CAE CAG 0.000 0.0 1 +XT0 const_13 CAD CAE CAG CAY 0.000 0.0 1 +XT0 const_14 CAE CAG CAY OAS 180.000 0.0 1 +XT0 sp2_sp2_2 CAV CAY OAS CAX 180.000 5.0 2 +XT0 sp2_sp2_3 CAI CAX OAS CAY 180.000 5.0 2 +XT0 const_15 OAB CAT CAX OAS 0.000 0.0 1 +XT0 const_16 CAH CAI CAX OAS 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -268,62 +322,93 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -XT0 chir_1 CAZ CAW CAO CAN both +XT0 chir_1 CAZ CAW CAO CAN both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -XT0 plan-1 CAH 0.020 -XT0 plan-1 CAI 0.020 -XT0 plan-1 CAJ 0.020 -XT0 plan-1 CAP 0.020 -XT0 plan-1 CAT 0.020 -XT0 plan-1 CAU 0.020 -XT0 plan-1 CAX 0.020 -XT0 plan-1 H5 0.020 -XT0 plan-1 H7 0.020 -XT0 plan-1 H8 0.020 -XT0 plan-1 OAB 0.020 -XT0 plan-1 OAS 0.020 -XT0 plan-2 CAK 0.020 -XT0 plan-2 CAP 0.020 -XT0 plan-2 CAW 0.020 -XT0 plan-2 CAZ 0.020 -XT0 plan-2 H11 0.020 -XT0 plan-2 NAQ 0.020 -XT0 plan-2 NAR 0.020 -XT0 plan-2 NBA 0.020 -XT0 plan-3 CAC 0.020 -XT0 plan-3 CAD 0.020 -XT0 plan-3 CAE 0.020 -XT0 plan-3 CAF 0.020 -XT0 plan-3 CAG 0.020 -XT0 plan-3 CAV 0.020 -XT0 plan-3 CAY 0.020 -XT0 plan-3 H1 0.020 -XT0 plan-3 H2 0.020 -XT0 plan-3 H3 0.020 -XT0 plan-3 H4 0.020 -XT0 plan-3 OAS 0.020 +XT0 plan-1 CAH 0.020 +XT0 plan-1 CAI 0.020 +XT0 plan-1 CAJ 0.020 +XT0 plan-1 CAP 0.020 +XT0 plan-1 CAT 0.020 +XT0 plan-1 CAU 0.020 +XT0 plan-1 CAX 0.020 +XT0 plan-1 H5 0.020 +XT0 plan-1 H7 0.020 +XT0 plan-1 H8 0.020 +XT0 plan-1 OAB 0.020 +XT0 plan-1 OAS 0.020 +XT0 plan-2 CAK 0.020 +XT0 plan-2 CAP 0.020 +XT0 plan-2 CAW 0.020 +XT0 plan-2 CAZ 0.020 +XT0 plan-2 H11 0.020 +XT0 plan-2 NAQ 0.020 +XT0 plan-2 NAR 0.020 +XT0 plan-2 NBA 0.020 +XT0 plan-3 CAC 0.020 +XT0 plan-3 CAD 0.020 +XT0 plan-3 CAE 0.020 +XT0 plan-3 CAF 0.020 +XT0 plan-3 CAG 0.020 +XT0 plan-3 CAV 0.020 +XT0 plan-3 CAY 0.020 +XT0 plan-3 H1 0.020 +XT0 plan-3 H2 0.020 +XT0 plan-3 H3 0.020 +XT0 plan-3 H4 0.020 +XT0 plan-3 OAS 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +XT0 ring-1 CAX YES +XT0 ring-1 CAT YES +XT0 ring-1 CAJ YES +XT0 ring-1 CAI YES +XT0 ring-1 CAH YES +XT0 ring-1 CAU YES +XT0 ring-2 NBA YES +XT0 ring-2 CAK YES +XT0 ring-2 NAR YES +XT0 ring-2 NAQ YES +XT0 ring-2 CAW YES +XT0 ring-3 CAZ NO +XT0 ring-3 CAN NO +XT0 ring-3 CAL NO +XT0 ring-3 CAM NO +XT0 ring-3 CAO NO +XT0 ring-4 CAV YES +XT0 ring-4 CAF YES +XT0 ring-4 CAD YES +XT0 ring-4 CAE YES +XT0 ring-4 CAG YES +XT0 ring-4 CAY YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -XT0 InChI InChI 1.03 InChI=1S/C21H20N4O2/c22-12-17-7-3-4-8-20(17)27-21-10-9-15(11-19(21)26)13-25-14-18(23-24-25)16-5-1-2-6-16/h3-4,7-11,14,16,26H,1-2,5-6,13H2 -XT0 InChIKey InChI 1.03 JZCMMIRMZDKLJY-UHFFFAOYSA-N -XT0 SMILES_CANONICAL CACTVS 3.385 Oc1cc(Cn2cc(nn2)C3CCCC3)ccc1Oc4ccccc4C#N -XT0 SMILES CACTVS 3.385 Oc1cc(Cn2cc(nn2)C3CCCC3)ccc1Oc4ccccc4C#N -XT0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1ccc(c(c1)C#N)Oc2ccc(cc2O)Cn3cc(nn3)C4CCCC4 -XT0 SMILES "OpenEye OEToolkits" 2.0.6 c1ccc(c(c1)C#N)Oc2ccc(cc2O)Cn3cc(nn3)C4CCCC4 +XT0 InChI InChI 1.03 "InChI=1S/C21H20N4O2/c22-12-17-7-3-4-8-20(17)27-21-10-9-15(11-19(21)26)13-25-14-18(23-24-25)16-5-1-2-6-16/h3-4,7-11,14,16,26H,1-2,5-6,13H2" +XT0 InChIKey InChI 1.03 JZCMMIRMZDKLJY-UHFFFAOYSA-N +XT0 SMILES_CANONICAL CACTVS 3.385 "Oc1cc(Cn2cc(nn2)C3CCCC3)ccc1Oc4ccccc4C#N" +XT0 SMILES CACTVS 3.385 "Oc1cc(Cn2cc(nn2)C3CCCC3)ccc1Oc4ccccc4C#N" +XT0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C#N)Oc2ccc(cc2O)Cn3cc(nn3)C4CCCC4" +XT0 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C#N)Oc2ccc(cc2O)Cn3cc(nn3)C4CCCC4" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -XT0 acedrg 243 "dictionary generator" -XT0 acedrg_database 11 "data source" -XT0 rdkit 2017.03.2 "Chemoinformatics tool" -XT0 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +XT0 acedrg 326 "dictionary generator" +XT0 acedrg_database 12 "data source" +XT0 rdkit 2023.03.3 "Chemoinformatics tool" +XT0 servalcat 0.4.120 'optimization tool' diff --git a/x/XT3.cif b/x/XT3.cif index f59e65357..1cb48d112 100644 --- a/x/XT3.cif +++ b/x/XT3.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,132 +7,189 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -XT3 XT3 2-[4-[(4-cyclohexyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile NON-POLYMER 50 28 . -# +XT3 XT3 "2-[4-[(4-cyclohexyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile" NON-POLYMER 50 28 . + data_comp_XT3 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -XT3 NAA N NSP 0 23.123 46.849 38.066 -XT3 CAC C CSP 0 22.765 45.790 37.789 -XT3 CAW C CR6 0 22.325 44.443 37.540 -XT3 CAF C CR16 0 21.444 44.175 36.492 -XT3 CAD C CR16 0 21.014 42.886 36.241 -XT3 CAE C CR16 0 21.457 41.848 37.033 -XT3 CAG C CR16 0 22.332 42.080 38.085 -XT3 CAZ C CR6 0 22.781 43.382 38.352 -XT3 OAT O O2 0 23.665 43.683 39.398 -XT3 CAY C CR6 0 24.326 42.671 40.084 -XT3 CAU C CR6 0 25.455 42.074 39.490 -XT3 CAJ C CR16 0 26.110 41.040 40.141 -XT3 OAB O OH1 0 25.926 42.515 38.276 -XT3 CAI C CR16 0 23.864 42.204 41.292 -XT3 CAH C CR16 0 24.531 41.163 41.933 -XT3 CAV C CR6 0 25.672 40.597 41.384 -XT3 CAQ C CH2 0 26.341 39.428 42.062 -XT3 NBB N NT 0 25.539 38.262 41.694 -XT3 CAK C CR15 0 25.118 37.881 40.474 -XT3 NAS N NRD5 0 25.037 37.436 42.638 -XT3 NAR N NRD5 0 24.331 36.524 41.993 -XT3 CAX C CR5 0 24.368 36.789 40.677 -XT3 CBA C CH1 0 23.663 35.952 39.646 -XT3 CAO C CH2 0 23.029 36.811 38.547 -XT3 CAM C CH2 0 21.892 37.687 39.080 -XT3 CAL C CH2 0 21.124 37.023 40.212 -XT3 CAN C CH2 0 21.180 35.508 40.125 -XT3 CAP C CH2 0 22.612 34.966 40.192 -XT3 H1 H H 0 21.141 44.883 35.949 -XT3 H2 H H 0 20.418 42.717 35.529 -XT3 H3 H H 0 21.162 40.969 36.861 -XT3 H4 H H 0 22.621 41.356 38.613 -XT3 H5 H H 0 26.871 40.646 39.743 -XT3 H6 H H 0 26.048 41.956 37.633 -XT3 H7 H H 0 23.102 42.594 41.689 -XT3 H8 H H 0 24.213 40.855 42.766 -XT3 H9 H H 0 26.346 39.551 43.032 -XT3 H10 H H 0 27.260 39.326 41.743 -XT3 H11 H H 0 25.310 38.297 39.648 -XT3 H12 H H 0 24.360 35.410 39.213 -XT3 H13 H H 0 23.722 37.388 38.140 -XT3 H14 H H 0 22.677 36.218 37.836 -XT3 H15 H H 0 21.270 37.890 38.347 -XT3 H16 H H 0 22.264 38.538 39.401 -XT3 H17 H H 0 20.188 37.314 40.182 -XT3 H18 H H 0 21.501 37.311 41.071 -XT3 H19 H H 0 20.764 35.218 39.282 -XT3 H20 H H 0 20.657 35.124 40.863 -XT3 H21 H H 0 22.826 34.731 41.128 -XT3 H22 H H 0 22.660 34.134 39.659 +XT3 NAA N1 N NSP 0 5.534 -2.132 0.259 +XT3 CAC C1 C CSP 0 5.745 -1.024 0.072 +XT3 CAW C2 C CR6 0 6.010 0.365 -0.164 +XT3 CAF C3 C CR16 0 7.283 0.878 0.104 +XT3 CAD C4 C CR16 0 7.567 2.199 -0.147 +XT3 CAE C5 C CR16 0 6.603 3.016 -0.686 +XT3 CAG C6 C CR16 0 5.347 2.525 -0.981 +XT3 CAZ C7 C CR6 0 5.057 1.189 -0.760 +XT3 OAT O1 O O 0 3.752 0.783 -1.046 +XT3 CAY C8 C CR6 0 2.809 -0.042 -0.424 +XT3 CAU C9 C CR6 0 2.740 -0.250 0.958 +XT3 CAJ C10 C CR16 0 1.773 -1.096 1.478 +XT3 OAB O2 O OH1 0 3.579 0.436 1.801 +XT3 CAI C11 C CR16 0 1.959 -0.728 -1.258 +XT3 CAH C12 C CR16 0 1.005 -1.588 -0.726 +XT3 CAV C13 C CR6 0 0.911 -1.786 0.639 +XT3 CAQ C14 C CH2 0 -0.140 -2.706 1.211 +XT3 NBB N2 N NH0 0 -1.383 -1.976 1.491 +XT3 CAK C15 C CR15 0 -2.222 -1.373 0.635 +XT3 NAS N3 N N20 0 -1.819 -1.809 2.746 +XT3 NAR N4 N N20 0 -2.935 -1.111 2.682 +XT3 CAX C16 C CR5 0 -3.208 -0.825 1.398 +XT3 CBA C17 C CH1 0 -4.432 -0.031 1.029 +XT3 CAO C18 C CH2 0 -5.452 -0.925 0.294 +XT3 CAM C19 C CH2 0 -6.641 -0.127 -0.249 +XT3 CAL C20 C CH2 0 -6.230 1.078 -1.094 +XT3 CAN C21 C CH2 0 -4.741 1.418 -1.104 +XT3 CAP C22 C CH2 0 -4.080 1.280 0.271 +XT3 H1 H1 H H 0 7.943 0.316 0.474 +XT3 H2 H2 H H 0 8.424 2.544 0.052 +XT3 H3 H3 H H 0 6.799 3.924 -0.858 +XT3 H4 H4 H H 0 4.692 3.093 -1.351 +XT3 H5 H5 H H 0 1.713 -1.220 2.414 +XT3 H6 H6 H H 0 3.481 0.249 2.635 +XT3 H7 H7 H H 0 2.017 -0.608 -2.191 +XT3 H8 H8 H H 0 0.418 -2.046 -1.306 +XT3 H9 H9 H H 0 0.192 -3.111 2.039 +XT3 H10 H10 H H 0 -0.327 -3.428 0.576 +XT3 H11 H11 H H 0 -2.139 -1.339 -0.295 +XT3 H12 H12 H H 0 -4.857 0.242 1.879 +XT3 H13 H13 H H 0 -5.786 -1.603 0.918 +XT3 H14 H14 H H 0 -5.008 -1.396 -0.442 +XT3 H15 H15 H H 0 -7.189 0.184 0.505 +XT3 H16 H16 H H 0 -7.199 -0.723 -0.797 +XT3 H17 H17 H H 0 -6.517 0.919 -2.020 +XT3 H18 H18 H H 0 -6.723 1.864 -0.770 +XT3 H19 H19 H H 0 -4.279 0.837 -1.749 +XT3 H20 H20 H H 0 -4.633 2.345 -1.414 +XT3 H21 H21 H H 0 -3.108 1.336 0.156 +XT3 H22 H22 H H 0 -4.349 2.042 0.824 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +XT3 NAA N(CC[6a]) +XT3 CAC C(C[6a]C[6a]2)(N) +XT3 CAW C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN){1|C<3>,2|H<1>} +XT3 CAF C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +XT3 CAD C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +XT3 CAE C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +XT3 CAG C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +XT3 CAZ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC[6a]){1|C<3>,2|H<1>} +XT3 OAT O(C[6a]C[6a]2)2 +XT3 CAY C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC[6a]){1|C<3>,2|H<1>} +XT3 CAU C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OH){1|C<3>,1|C<4>,1|H<1>} +XT3 CAJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +XT3 OAB O(C[6a]C[6a]2)(H) +XT3 CAI C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|O<2>} +XT3 CAH C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +XT3 CAV C[6a](C[6a]C[6a]H)2(CN[5a]HH){1|C<3>,1|H<1>,1|O<2>} +XT3 CAQ C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2 +XT3 NBB N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6a]HH){1|C<4>} +XT3 CAK C[5a](C[5a]N[5a]C[6])(N[5a]N[5a]C)(H){1|H<1>,2|C<4>} +XT3 NAS N[5a](N[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>} +XT3 NAR N[5a](C[5a]C[5a]C[6])(N[5a]N[5a]){2|H<1>,3|C<4>} +XT3 CAX C[5a](C[5a]N[5a]H)(C[6]C[6]2H)(N[5a]N[5a]){3|C<4>,4|H<1>} +XT3 CBA C[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2(H){1|C<4>,1|N<2>,1|N<3>,5|H<1>} +XT3 CAO C[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,4|H<1>} +XT3 CAM C[6](C[6]C[6]HH)2(H)2{1|C<3>,1|C<4>,3|H<1>} +XT3 CAL C[6](C[6]C[6]HH)2(H)2{1|C<4>,4|H<1>} +XT3 CAN C[6](C[6]C[6]HH)2(H)2{1|C<3>,1|C<4>,3|H<1>} +XT3 CAP C[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,4|H<1>} +XT3 H1 H(C[6a]C[6a]2) +XT3 H2 H(C[6a]C[6a]2) +XT3 H3 H(C[6a]C[6a]2) +XT3 H4 H(C[6a]C[6a]2) +XT3 H5 H(C[6a]C[6a]2) +XT3 H6 H(OC[6a]) +XT3 H7 H(C[6a]C[6a]2) +XT3 H8 H(C[6a]C[6a]2) +XT3 H9 H(CC[6a]N[5a]H) +XT3 H10 H(CC[6a]N[5a]H) +XT3 H11 H(C[5a]C[5a]N[5a]) +XT3 H12 H(C[6]C[5a]C[6]2) +XT3 H13 H(C[6]C[6]2H) +XT3 H14 H(C[6]C[6]2H) +XT3 H15 H(C[6]C[6]2H) +XT3 H16 H(C[6]C[6]2H) +XT3 H17 H(C[6]C[6]2H) +XT3 H18 H(C[6]C[6]2H) +XT3 H19 H(C[6]C[6]2H) +XT3 H20 H(C[6]C[6]2H) +XT3 H21 H(C[6]C[6]2H) +XT3 H22 H(C[6]C[6]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -XT3 CAF CAD SINGLE y 1.380 0.0100 1.380 0.0100 -XT3 CAD CAE DOUBLE y 1.376 0.0124 1.376 0.0124 -XT3 CAW CAF DOUBLE y 1.392 0.0100 1.392 0.0100 -XT3 CAE CAG SINGLE y 1.384 0.0100 1.384 0.0100 -XT3 CAC CAW SINGLE n 1.438 0.0100 1.438 0.0100 -XT3 CAW CAZ SINGLE y 1.402 0.0131 1.402 0.0131 -XT3 CAG CAZ DOUBLE y 1.388 0.0123 1.388 0.0123 -XT3 NAA CAC TRIPLE n 1.149 0.0200 1.149 0.0200 -XT3 CAZ OAT SINGLE n 1.391 0.0127 1.391 0.0127 -XT3 CAU OAB SINGLE n 1.374 0.0155 1.374 0.0155 -XT3 OAT CAY SINGLE n 1.389 0.0100 1.389 0.0100 -XT3 CAY CAU DOUBLE y 1.405 0.0100 1.405 0.0100 -XT3 CAU CAJ SINGLE y 1.383 0.0100 1.383 0.0100 -XT3 CBA CAO SINGLE n 1.515 0.0200 1.515 0.0200 -XT3 CAO CAM SINGLE n 1.527 0.0107 1.527 0.0107 -XT3 CBA CAP SINGLE n 1.515 0.0200 1.515 0.0200 -XT3 CAX CBA SINGLE n 1.496 0.0100 1.496 0.0100 -XT3 CAY CAI SINGLE y 1.372 0.0100 1.372 0.0100 -XT3 CAJ CAV DOUBLE y 1.386 0.0100 1.386 0.0100 -XT3 CAN CAP SINGLE n 1.527 0.0107 1.527 0.0107 -XT3 CAK CAX DOUBLE y 1.344 0.0140 1.344 0.0140 -XT3 NAR CAX SINGLE y 1.320 0.0200 1.320 0.0200 -XT3 NBB CAK SINGLE y 1.353 0.0143 1.353 0.0143 -XT3 CAL CAN SINGLE n 1.516 0.0117 1.516 0.0117 -XT3 CAI CAH DOUBLE y 1.391 0.0100 1.391 0.0100 -XT3 CAM CAL SINGLE n 1.516 0.0117 1.516 0.0117 -XT3 CAH CAV SINGLE y 1.384 0.0100 1.384 0.0100 -XT3 CAV CAQ SINGLE n 1.509 0.0100 1.509 0.0100 -XT3 NAS NAR DOUBLE y 1.317 0.0100 1.317 0.0100 -XT3 NBB NAS SINGLE y 1.359 0.0200 1.359 0.0200 -XT3 CAQ NBB SINGLE n 1.460 0.0129 1.460 0.0129 -XT3 CAF H1 SINGLE n 1.082 0.0130 0.942 0.0184 -XT3 CAD H2 SINGLE n 1.082 0.0130 0.944 0.0150 -XT3 CAE H3 SINGLE n 1.082 0.0130 0.943 0.0183 -XT3 CAG H4 SINGLE n 1.082 0.0130 0.942 0.0129 -XT3 CAJ H5 SINGLE n 1.082 0.0130 0.945 0.0164 -XT3 OAB H6 SINGLE n 0.966 0.0059 0.861 0.0200 -XT3 CAI H7 SINGLE n 1.082 0.0130 0.944 0.0200 -XT3 CAH H8 SINGLE n 1.082 0.0130 0.943 0.0173 -XT3 CAQ H9 SINGLE n 1.089 0.0100 0.978 0.0118 -XT3 CAQ H10 SINGLE n 1.089 0.0100 0.978 0.0118 -XT3 CAK H11 SINGLE n 1.082 0.0130 0.945 0.0191 -XT3 CBA H12 SINGLE n 1.089 0.0100 0.983 0.0100 -XT3 CAO H13 SINGLE n 1.089 0.0100 0.990 0.0100 -XT3 CAO H14 SINGLE n 1.089 0.0100 0.990 0.0100 -XT3 CAM H15 SINGLE n 1.089 0.0100 0.983 0.0149 -XT3 CAM H16 SINGLE n 1.089 0.0100 0.983 0.0149 -XT3 CAL H17 SINGLE n 1.089 0.0100 0.981 0.0138 -XT3 CAL H18 SINGLE n 1.089 0.0100 0.981 0.0138 -XT3 CAN H19 SINGLE n 1.089 0.0100 0.983 0.0149 -XT3 CAN H20 SINGLE n 1.089 0.0100 0.983 0.0149 -XT3 CAP H21 SINGLE n 1.089 0.0100 0.990 0.0100 -XT3 CAP H22 SINGLE n 1.089 0.0100 0.990 0.0100 +XT3 CAF CAD SINGLE y 1.376 0.0100 1.376 0.0100 +XT3 CAD CAE DOUBLE y 1.376 0.0151 1.376 0.0151 +XT3 CAW CAF DOUBLE y 1.399 0.0100 1.399 0.0100 +XT3 CAE CAG SINGLE y 1.381 0.0100 1.381 0.0100 +XT3 CAC CAW SINGLE n 1.433 0.0100 1.433 0.0100 +XT3 CAW CAZ SINGLE y 1.388 0.0100 1.388 0.0100 +XT3 CAG CAZ DOUBLE y 1.383 0.0100 1.383 0.0100 +XT3 NAA CAC TRIPLE n 1.143 0.0104 1.143 0.0104 +XT3 CAZ OAT SINGLE n 1.390 0.0119 1.390 0.0119 +XT3 CAU OAB SINGLE n 1.370 0.0100 1.370 0.0100 +XT3 OAT CAY SINGLE n 1.394 0.0100 1.394 0.0100 +XT3 CAY CAU DOUBLE y 1.393 0.0108 1.393 0.0108 +XT3 CAU CAJ SINGLE y 1.383 0.0100 1.383 0.0100 +XT3 CBA CAO SINGLE n 1.523 0.0151 1.523 0.0151 +XT3 CAO CAM SINGLE n 1.525 0.0100 1.525 0.0100 +XT3 CBA CAP SINGLE n 1.523 0.0151 1.523 0.0151 +XT3 CAX CBA SINGLE n 1.492 0.0200 1.492 0.0200 +XT3 CAY CAI SINGLE y 1.373 0.0138 1.373 0.0138 +XT3 CAJ CAV DOUBLE y 1.387 0.0100 1.387 0.0100 +XT3 CAN CAP SINGLE n 1.525 0.0100 1.525 0.0100 +XT3 CAK CAX DOUBLE y 1.359 0.0200 1.359 0.0200 +XT3 NAR CAX SINGLE y 1.337 0.0200 1.337 0.0200 +XT3 NBB CAK SINGLE y 1.343 0.0100 1.343 0.0100 +XT3 CAL CAN SINGLE n 1.516 0.0145 1.516 0.0145 +XT3 CAI CAH DOUBLE y 1.392 0.0100 1.392 0.0100 +XT3 CAM CAL SINGLE n 1.516 0.0145 1.516 0.0145 +XT3 CAH CAV SINGLE y 1.384 0.0100 1.384 0.0100 +XT3 CAV CAQ SINGLE n 1.508 0.0100 1.508 0.0100 +XT3 NAS NAR DOUBLE y 1.317 0.0100 1.317 0.0100 +XT3 NBB NAS SINGLE y 1.340 0.0100 1.340 0.0100 +XT3 CAQ NBB SINGLE n 1.468 0.0100 1.468 0.0100 +XT3 CAF H1 SINGLE n 1.085 0.0150 0.942 0.0182 +XT3 CAD H2 SINGLE n 1.085 0.0150 0.945 0.0183 +XT3 CAE H3 SINGLE n 1.085 0.0150 0.944 0.0200 +XT3 CAG H4 SINGLE n 1.085 0.0150 0.943 0.0166 +XT3 CAJ H5 SINGLE n 1.085 0.0150 0.945 0.0144 +XT3 OAB H6 SINGLE n 0.966 0.0059 0.858 0.0200 +XT3 CAI H7 SINGLE n 1.085 0.0150 0.943 0.0178 +XT3 CAH H8 SINGLE n 1.085 0.0150 0.944 0.0143 +XT3 CAQ H9 SINGLE n 1.092 0.0100 0.979 0.0121 +XT3 CAQ H10 SINGLE n 1.092 0.0100 0.979 0.0121 +XT3 CAK H11 SINGLE n 1.085 0.0150 0.934 0.0100 +XT3 CBA H12 SINGLE n 1.092 0.0100 0.989 0.0105 +XT3 CAO H13 SINGLE n 1.092 0.0100 0.980 0.0129 +XT3 CAO H14 SINGLE n 1.092 0.0100 0.980 0.0129 +XT3 CAM H15 SINGLE n 1.092 0.0100 0.983 0.0135 +XT3 CAM H16 SINGLE n 1.092 0.0100 0.983 0.0135 +XT3 CAL H17 SINGLE n 1.092 0.0100 0.982 0.0143 +XT3 CAL H18 SINGLE n 1.092 0.0100 0.982 0.0143 +XT3 CAN H19 SINGLE n 1.092 0.0100 0.983 0.0135 +XT3 CAN H20 SINGLE n 1.092 0.0100 0.983 0.0135 +XT3 CAP H21 SINGLE n 1.092 0.0100 0.980 0.0129 +XT3 CAP H22 SINGLE n 1.092 0.0100 0.980 0.0129 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -141,98 +197,99 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -XT3 CAW CAC NAA 177.968 1.50 -XT3 CAF CAW CAC 120.671 1.50 -XT3 CAF CAW CAZ 119.305 1.50 -XT3 CAC CAW CAZ 120.024 1.50 -XT3 CAD CAF CAW 120.809 1.50 -XT3 CAD CAF H1 119.738 1.50 -XT3 CAW CAF H1 119.454 1.50 -XT3 CAF CAD CAE 120.159 1.50 -XT3 CAF CAD H2 119.875 1.50 -XT3 CAE CAD H2 119.966 1.50 -XT3 CAD CAE CAG 120.660 1.50 -XT3 CAD CAE H3 119.854 1.50 -XT3 CAG CAE H3 119.485 1.50 -XT3 CAE CAG CAZ 119.401 1.50 -XT3 CAE CAG H4 120.295 1.50 -XT3 CAZ CAG H4 120.304 1.50 -XT3 CAW CAZ CAG 119.666 1.50 -XT3 CAW CAZ OAT 119.499 2.02 -XT3 CAG CAZ OAT 120.835 2.24 -XT3 CAZ OAT CAY 118.469 2.57 -XT3 OAT CAY CAU 118.416 2.23 -XT3 OAT CAY CAI 121.823 2.43 -XT3 CAU CAY CAI 119.761 1.50 -XT3 OAB CAU CAY 120.119 3.00 -XT3 OAB CAU CAJ 120.119 3.00 -XT3 CAY CAU CAJ 119.761 1.50 -XT3 CAU CAJ CAV 120.350 1.50 -XT3 CAU CAJ H5 119.684 1.50 -XT3 CAV CAJ H5 119.966 1.50 -XT3 CAU OAB H6 120.000 3.00 -XT3 CAY CAI CAH 120.084 1.50 -XT3 CAY CAI H7 119.904 1.50 -XT3 CAH CAI H7 120.012 1.50 -XT3 CAI CAH CAV 121.337 1.50 -XT3 CAI CAH H8 119.184 1.50 -XT3 CAV CAH H8 119.479 1.50 -XT3 CAJ CAV CAH 118.706 1.50 -XT3 CAJ CAV CAQ 120.656 1.50 -XT3 CAH CAV CAQ 120.638 1.50 -XT3 CAV CAQ NBB 111.971 2.43 -XT3 CAV CAQ H9 109.138 1.50 -XT3 CAV CAQ H10 109.138 1.50 -XT3 NBB CAQ H9 109.096 1.50 -XT3 NBB CAQ H10 109.096 1.50 -XT3 H9 CAQ H10 107.929 1.50 -XT3 CAK NBB NAS 111.346 1.50 -XT3 CAK NBB CAQ 124.795 3.00 -XT3 NAS NBB CAQ 118.100 1.50 -XT3 CAX CAK NBB 107.416 2.05 -XT3 CAX CAK H11 126.322 1.50 -XT3 NBB CAK H11 126.262 1.50 -XT3 NAR NAS NBB 107.756 1.50 -XT3 CAX NAR NAS 108.840 1.50 -XT3 CBA CAX CAK 128.776 3.00 -XT3 CBA CAX NAR 120.638 1.50 -XT3 CAK CAX NAR 110.586 2.56 -XT3 CAO CBA CAP 110.119 1.94 -XT3 CAO CBA CAX 112.399 1.78 -XT3 CAO CBA H12 107.498 1.50 -XT3 CAP CBA CAX 112.399 1.78 -XT3 CAP CBA H12 107.498 1.50 -XT3 CAX CBA H12 106.939 1.50 -XT3 CBA CAO CAM 111.361 1.50 -XT3 CBA CAO H13 109.115 1.50 -XT3 CBA CAO H14 109.115 1.50 -XT3 CAM CAO H13 109.398 1.50 -XT3 CAM CAO H14 109.398 1.50 -XT3 H13 CAO H14 108.131 1.50 -XT3 CAO CAM CAL 111.333 1.50 -XT3 CAO CAM H15 109.435 1.50 -XT3 CAO CAM H16 109.435 1.50 -XT3 CAL CAM H15 109.386 1.50 -XT3 CAL CAM H16 109.386 1.50 -XT3 H15 CAM H16 108.036 1.50 -XT3 CAN CAL CAM 111.038 1.50 -XT3 CAN CAL H17 109.386 1.50 -XT3 CAN CAL H18 109.386 1.50 -XT3 CAM CAL H17 109.386 1.50 -XT3 CAM CAL H18 109.386 1.50 -XT3 H17 CAL H18 108.036 1.50 -XT3 CAP CAN CAL 111.333 1.50 -XT3 CAP CAN H19 109.435 1.50 -XT3 CAP CAN H20 109.435 1.50 -XT3 CAL CAN H19 109.386 1.50 -XT3 CAL CAN H20 109.386 1.50 -XT3 H19 CAN H20 108.036 1.50 -XT3 CBA CAP CAN 111.361 1.50 -XT3 CBA CAP H21 109.115 1.50 -XT3 CBA CAP H22 109.115 1.50 -XT3 CAN CAP H21 109.398 1.50 -XT3 CAN CAP H22 109.398 1.50 -XT3 H21 CAP H22 108.131 1.50 +XT3 CAW CAC NAA 180.000 3.00 +XT3 CAF CAW CAC 120.784 1.50 +XT3 CAF CAW CAZ 119.579 1.50 +XT3 CAC CAW CAZ 119.636 1.50 +XT3 CAD CAF CAW 120.384 1.50 +XT3 CAD CAF H1 120.036 1.50 +XT3 CAW CAF H1 119.580 2.11 +XT3 CAF CAD CAE 120.178 1.50 +XT3 CAF CAD H2 119.856 1.50 +XT3 CAE CAD H2 119.966 1.50 +XT3 CAD CAE CAG 120.635 1.50 +XT3 CAD CAE H3 119.877 1.50 +XT3 CAG CAE H3 119.487 1.50 +XT3 CAE CAG CAZ 119.428 1.50 +XT3 CAE CAG H4 120.370 1.50 +XT3 CAZ CAG H4 120.202 1.50 +XT3 CAW CAZ CAG 119.795 1.50 +XT3 CAW CAZ OAT 118.117 2.11 +XT3 CAG CAZ OAT 122.088 3.00 +XT3 CAZ OAT CAY 118.073 3.00 +XT3 OAT CAY CAU 117.876 3.00 +XT3 OAT CAY CAI 122.490 3.00 +XT3 CAU CAY CAI 119.634 1.50 +XT3 OAB CAU CAY 119.610 3.00 +XT3 OAB CAU CAJ 120.756 3.00 +XT3 CAY CAU CAJ 119.634 1.50 +XT3 CAU CAJ CAV 120.190 1.50 +XT3 CAU CAJ H5 119.766 1.50 +XT3 CAV CAJ H5 120.044 1.50 +XT3 CAU OAB H6 110.035 3.00 +XT3 CAY CAI CAH 119.910 1.50 +XT3 CAY CAI H7 120.034 1.50 +XT3 CAH CAI H7 120.056 1.50 +XT3 CAI CAH CAV 121.225 1.50 +XT3 CAI CAH H8 119.235 1.50 +XT3 CAV CAH H8 119.540 1.50 +XT3 CAJ CAV CAH 119.408 1.50 +XT3 CAJ CAV CAQ 120.307 2.22 +XT3 CAH CAV CAQ 120.286 1.62 +XT3 CAV CAQ NBB 112.139 1.50 +XT3 CAV CAQ H9 109.157 1.50 +XT3 CAV CAQ H10 109.157 1.50 +XT3 NBB CAQ H9 109.040 1.50 +XT3 NBB CAQ H10 109.040 1.50 +XT3 H9 CAQ H10 107.955 1.50 +XT3 CAK NBB NAS 110.057 1.50 +XT3 CAK NBB CAQ 129.345 1.50 +XT3 NAS NBB CAQ 120.598 1.50 +XT3 CAX CAK NBB 105.961 1.50 +XT3 CAX CAK H11 127.440 1.50 +XT3 NBB CAK H11 126.600 3.00 +XT3 NAR NAS NBB 107.335 1.50 +XT3 CAX NAR NAS 109.000 1.50 +XT3 CBA CAX CAK 131.341 3.00 +XT3 CBA CAX NAR 121.012 3.00 +XT3 CAK CAX NAR 107.647 1.50 +XT3 CAO CBA CAP 109.713 1.50 +XT3 CAO CBA CAX 111.979 2.14 +XT3 CAO CBA H12 107.583 1.50 +XT3 CAP CBA CAX 111.979 2.14 +XT3 CAP CBA H12 107.583 1.50 +XT3 CAX CBA H12 107.342 1.50 +XT3 CBA CAO CAM 110.271 1.50 +XT3 CBA CAO H13 109.532 1.50 +XT3 CBA CAO H14 109.532 1.50 +XT3 CAM CAO H13 109.472 1.50 +XT3 CAM CAO H14 109.472 1.50 +XT3 H13 CAO H14 108.055 1.50 +XT3 CAO CAM CAL 111.494 1.50 +XT3 CAO CAM H15 109.395 1.50 +XT3 CAO CAM H16 109.395 1.50 +XT3 CAL CAM H15 109.360 1.50 +XT3 CAL CAM H16 109.360 1.50 +XT3 H15 CAM H16 108.037 1.50 +XT3 CAN CAL CAM 111.147 2.99 +XT3 CAN CAL H17 109.360 1.50 +XT3 CAN CAL H18 109.360 1.50 +XT3 CAM CAL H17 109.360 1.50 +XT3 CAM CAL H18 109.360 1.50 +XT3 H17 CAL H18 108.037 1.50 +XT3 CAP CAN CAL 111.494 1.50 +XT3 CAP CAN H19 109.395 1.50 +XT3 CAP CAN H20 109.395 1.50 +XT3 CAL CAN H19 109.360 1.50 +XT3 CAL CAN H20 109.360 1.50 +XT3 H19 CAN H20 108.037 1.50 +XT3 CBA CAP CAN 110.271 1.50 +XT3 CBA CAP H21 109.532 1.50 +XT3 CBA CAP H22 109.532 1.50 +XT3 CAN CAP H21 109.472 1.50 +XT3 CAN CAP H22 109.472 1.50 +XT3 H21 CAP H22 108.055 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -243,36 +300,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -XT3 const_26 CAV CAJ CAU OAB 180.000 10.0 2 -XT3 sp2_sp2_3 CAY CAU OAB H6 180.000 5.0 2 -XT3 const_30 CAU CAJ CAV CAQ 180.000 10.0 2 -XT3 const_37 CAV CAH CAI CAY 0.000 10.0 2 -XT3 const_34 CAI CAH CAV CAQ 180.000 10.0 2 -XT3 sp2_sp3_8 CAJ CAV CAQ NBB -90.000 10.0 6 -XT3 sp2_sp3_14 CAK NBB CAQ CAV -90.000 10.0 6 -XT3 const_42 CAX CAK NBB CAQ 180.000 10.0 2 -XT3 const_61 NAR NAS NBB CAQ 180.000 10.0 2 -XT3 const_46 NBB CAK CAX CBA 180.000 10.0 2 -XT3 const_51 CAX NAR NAS NBB 0.000 10.0 2 -XT3 other_tor_1 NAA CAC CAW CAF 90.000 10.0 1 -XT3 const_50 CBA CAX NAR NAS 180.000 10.0 2 -XT3 sp2_sp3_2 CAK CAX CBA CAO -90.000 10.0 6 -XT3 sp3_sp3_1 CAM CAO CBA CAP 60.000 10.0 3 -XT3 sp3_sp3_46 CAN CAP CBA CAO 180.000 10.0 3 -XT3 sp3_sp3_10 CAL CAM CAO CBA -60.000 10.0 3 -XT3 sp3_sp3_19 CAN CAL CAM CAO 60.000 10.0 3 -XT3 sp3_sp3_28 CAM CAL CAN CAP -60.000 10.0 3 -XT3 sp3_sp3_37 CAL CAN CAP CBA 60.000 10.0 3 -XT3 const_sp2_sp2_2 CAD CAF CAW CAC 180.000 5.0 2 -XT3 const_55 CAC CAW CAZ OAT 0.000 10.0 2 -XT3 const_sp2_sp2_5 CAE CAD CAF CAW 0.000 5.0 2 -XT3 const_sp2_sp2_9 CAF CAD CAE CAG 0.000 5.0 2 -XT3 const_13 CAD CAE CAG CAZ 0.000 10.0 2 -XT3 const_18 CAE CAG CAZ OAT 180.000 10.0 2 -XT3 sp2_sp2_1 CAW CAZ OAT CAY 180.000 5.0 2 -XT3 sp2_sp2_5 CAU CAY OAT CAZ 180.000 5.0 2 -XT3 const_24 OAB CAU CAY OAT 0.000 10.0 2 -XT3 const_57 CAH CAI CAY OAT 180.000 10.0 2 +XT3 const_0 CAV CAJ CAU OAB 180.000 0.0 1 +XT3 sp2_sp2_1 CAY CAU OAB H6 180.000 5.0 2 +XT3 const_1 CAU CAJ CAV CAQ 180.000 0.0 1 +XT3 const_2 CAV CAH CAI CAY 0.000 0.0 1 +XT3 const_3 CAI CAH CAV CAQ 180.000 0.0 1 +XT3 sp2_sp3_1 CAJ CAV CAQ NBB -90.000 20.0 6 +XT3 sp2_sp3_2 CAK NBB CAQ CAV -90.000 20.0 6 +XT3 const_4 CAX CAK NBB CAQ 180.000 0.0 1 +XT3 const_5 NAR NAS NBB CAQ 180.000 0.0 1 +XT3 const_6 NBB CAK CAX CBA 180.000 0.0 1 +XT3 const_7 CAX NAR NAS NBB 0.000 0.0 1 +XT3 const_8 CBA CAX NAR NAS 180.000 0.0 1 +XT3 sp2_sp3_3 CAK CAX CBA CAO -90.000 20.0 6 +XT3 sp3_sp3_1 CAM CAO CBA CAP 60.000 10.0 3 +XT3 sp3_sp3_2 CAN CAP CBA CAO 180.000 10.0 3 +XT3 sp3_sp3_3 CAL CAM CAO CBA -60.000 10.0 3 +XT3 sp3_sp3_4 CAN CAL CAM CAO 60.000 10.0 3 +XT3 sp3_sp3_5 CAM CAL CAN CAP -60.000 10.0 3 +XT3 sp3_sp3_6 CAL CAN CAP CBA 60.000 10.0 3 +XT3 const_9 CAD CAF CAW CAC 180.000 0.0 1 +XT3 const_10 CAC CAW CAZ OAT 0.000 0.0 1 +XT3 const_11 CAE CAD CAF CAW 0.000 0.0 1 +XT3 const_12 CAF CAD CAE CAG 0.000 0.0 1 +XT3 const_13 CAD CAE CAG CAZ 0.000 0.0 1 +XT3 const_14 CAE CAG CAZ OAT 180.000 0.0 1 +XT3 sp2_sp2_2 CAW CAZ OAT CAY 180.000 5.0 2 +XT3 sp2_sp2_3 CAU CAY OAT CAZ 180.000 5.0 2 +XT3 const_15 OAB CAU CAY OAT 0.000 0.0 1 +XT3 const_16 CAH CAI CAY OAT 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -281,62 +338,94 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -XT3 chir_1 CBA CAX CAO CAP both +XT3 chir_1 CBA CAX CAO CAP both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -XT3 plan-1 CAH 0.020 -XT3 plan-1 CAI 0.020 -XT3 plan-1 CAJ 0.020 -XT3 plan-1 CAQ 0.020 -XT3 plan-1 CAU 0.020 -XT3 plan-1 CAV 0.020 -XT3 plan-1 CAY 0.020 -XT3 plan-1 H5 0.020 -XT3 plan-1 H7 0.020 -XT3 plan-1 H8 0.020 -XT3 plan-1 OAB 0.020 -XT3 plan-1 OAT 0.020 -XT3 plan-2 CAK 0.020 -XT3 plan-2 CAQ 0.020 -XT3 plan-2 CAX 0.020 -XT3 plan-2 CBA 0.020 -XT3 plan-2 H11 0.020 -XT3 plan-2 NAR 0.020 -XT3 plan-2 NAS 0.020 -XT3 plan-2 NBB 0.020 -XT3 plan-3 CAC 0.020 -XT3 plan-3 CAD 0.020 -XT3 plan-3 CAE 0.020 -XT3 plan-3 CAF 0.020 -XT3 plan-3 CAG 0.020 -XT3 plan-3 CAW 0.020 -XT3 plan-3 CAZ 0.020 -XT3 plan-3 H1 0.020 -XT3 plan-3 H2 0.020 -XT3 plan-3 H3 0.020 -XT3 plan-3 H4 0.020 -XT3 plan-3 OAT 0.020 +XT3 plan-1 CAH 0.020 +XT3 plan-1 CAI 0.020 +XT3 plan-1 CAJ 0.020 +XT3 plan-1 CAQ 0.020 +XT3 plan-1 CAU 0.020 +XT3 plan-1 CAV 0.020 +XT3 plan-1 CAY 0.020 +XT3 plan-1 H5 0.020 +XT3 plan-1 H7 0.020 +XT3 plan-1 H8 0.020 +XT3 plan-1 OAB 0.020 +XT3 plan-1 OAT 0.020 +XT3 plan-2 CAK 0.020 +XT3 plan-2 CAQ 0.020 +XT3 plan-2 CAX 0.020 +XT3 plan-2 CBA 0.020 +XT3 plan-2 H11 0.020 +XT3 plan-2 NAR 0.020 +XT3 plan-2 NAS 0.020 +XT3 plan-2 NBB 0.020 +XT3 plan-3 CAC 0.020 +XT3 plan-3 CAD 0.020 +XT3 plan-3 CAE 0.020 +XT3 plan-3 CAF 0.020 +XT3 plan-3 CAG 0.020 +XT3 plan-3 CAW 0.020 +XT3 plan-3 CAZ 0.020 +XT3 plan-3 H1 0.020 +XT3 plan-3 H2 0.020 +XT3 plan-3 H3 0.020 +XT3 plan-3 H4 0.020 +XT3 plan-3 OAT 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +XT3 ring-1 CAY YES +XT3 ring-1 CAU YES +XT3 ring-1 CAJ YES +XT3 ring-1 CAI YES +XT3 ring-1 CAH YES +XT3 ring-1 CAV YES +XT3 ring-2 NBB YES +XT3 ring-2 CAK YES +XT3 ring-2 NAS YES +XT3 ring-2 NAR YES +XT3 ring-2 CAX YES +XT3 ring-3 CBA NO +XT3 ring-3 CAO NO +XT3 ring-3 CAM NO +XT3 ring-3 CAL NO +XT3 ring-3 CAN NO +XT3 ring-3 CAP NO +XT3 ring-4 CAW YES +XT3 ring-4 CAF YES +XT3 ring-4 CAD YES +XT3 ring-4 CAE YES +XT3 ring-4 CAG YES +XT3 ring-4 CAZ YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -XT3 InChI InChI 1.03 InChI=1S/C22H22N4O2/c23-13-18-8-4-5-9-21(18)28-22-11-10-16(12-20(22)27)14-26-15-19(24-25-26)17-6-2-1-3-7-17/h4-5,8-12,15,17,27H,1-3,6-7,14H2 -XT3 InChIKey InChI 1.03 IXUICFFBXXUCFL-UHFFFAOYSA-N -XT3 SMILES_CANONICAL CACTVS 3.385 Oc1cc(Cn2cc(nn2)C3CCCCC3)ccc1Oc4ccccc4C#N -XT3 SMILES CACTVS 3.385 Oc1cc(Cn2cc(nn2)C3CCCCC3)ccc1Oc4ccccc4C#N -XT3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1ccc(c(c1)C#N)Oc2ccc(cc2O)Cn3cc(nn3)C4CCCCC4 -XT3 SMILES "OpenEye OEToolkits" 2.0.6 c1ccc(c(c1)C#N)Oc2ccc(cc2O)Cn3cc(nn3)C4CCCCC4 +XT3 InChI InChI 1.03 "InChI=1S/C22H22N4O2/c23-13-18-8-4-5-9-21(18)28-22-11-10-16(12-20(22)27)14-26-15-19(24-25-26)17-6-2-1-3-7-17/h4-5,8-12,15,17,27H,1-3,6-7,14H2" +XT3 InChIKey InChI 1.03 IXUICFFBXXUCFL-UHFFFAOYSA-N +XT3 SMILES_CANONICAL CACTVS 3.385 "Oc1cc(Cn2cc(nn2)C3CCCCC3)ccc1Oc4ccccc4C#N" +XT3 SMILES CACTVS 3.385 "Oc1cc(Cn2cc(nn2)C3CCCCC3)ccc1Oc4ccccc4C#N" +XT3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C#N)Oc2ccc(cc2O)Cn3cc(nn3)C4CCCCC4" +XT3 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C#N)Oc2ccc(cc2O)Cn3cc(nn3)C4CCCCC4" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -XT3 acedrg 243 "dictionary generator" -XT3 acedrg_database 11 "data source" -XT3 rdkit 2017.03.2 "Chemoinformatics tool" -XT3 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +XT3 acedrg 326 "dictionary generator" +XT3 acedrg_database 12 "data source" +XT3 rdkit 2023.03.3 "Chemoinformatics tool" +XT3 servalcat 0.4.120 'optimization tool' diff --git a/x/XTK.cif b/x/XTK.cif index dc954577b..0a80ea124 100644 --- a/x/XTK.cif +++ b/x/XTK.cif @@ -7,120 +7,171 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -XTK XTK 4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-7-methyl-1H-indole-2-carbonitrile NON-POLYMER 45 22 . +XTK XTK "4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-7-methyl-1H-indole-2-carbonitrile" NON-POLYMER 45 22 . data_comp_XTK loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -XTK N3 N NSP 0 27.222 52.955 10.361 -XTK C16 C CSP 0 26.531 53.790 10.741 -XTK C1 C CR5 0 25.708 54.850 11.197 -XTK N1 N NR5 0 25.099 55.768 10.381 -XTK C8 C CR56 0 24.376 56.655 11.149 -XTK C7 C CR6 0 23.597 57.755 10.750 -XTK C6 C CR16 0 22.975 58.479 11.762 -XTK C5 C CR16 0 23.107 58.144 13.115 -XTK C2 C CR15 0 25.370 55.150 12.535 -XTK C3 C CR56 0 24.524 56.297 12.507 -XTK C4 C CR6 0 23.869 57.057 13.501 -XTK O1 O O2 0 24.083 56.636 14.787 -XTK C9 C CH2 0 23.133 56.985 15.807 -XTK C10 C CH1 0 23.499 56.220 17.062 -XTK O2 O OH1 0 23.001 56.909 18.198 -XTK C11 C CH2 0 22.941 54.807 17.042 -XTK N2 N NT1 0 23.339 54.066 18.246 -XTK C12 C CT 0 22.754 52.722 18.487 -XTK C15 C CH3 0 22.985 51.793 17.296 -XTK C14 C CH3 0 23.463 52.152 19.714 -XTK C13 C CH3 0 21.258 52.829 18.778 -XTK C17 C CH3 0 23.431 58.150 9.316 -XTK H1 H H 0 25.162 55.784 9.503 -XTK H6 H H 0 22.441 59.228 11.534 -XTK H5 H H 0 22.663 58.671 13.764 -XTK H2 H H 0 25.647 54.685 13.306 -XTK H91C H H 0 22.227 56.748 15.517 -XTK H92C H H 0 23.166 57.948 15.979 -XTK H10 H H 0 24.487 56.172 17.128 -XTK HA H H 0 23.585 56.932 18.814 -XTK H111 H H 0 23.272 54.347 16.243 -XTK H112 H H 0 21.964 54.853 16.983 -XTK HB H H 0 23.152 54.583 18.963 -XTK H151 H H 0 22.814 50.872 17.563 -XTK H152 H H 0 23.907 51.875 16.994 -XTK H153 H H 0 22.384 52.035 16.569 -XTK H141 H H 0 23.309 52.735 20.479 -XTK H142 H H 0 24.419 52.092 19.539 -XTK H143 H H 0 23.113 51.264 19.909 -XTK H131 H H 0 20.928 51.972 19.102 -XTK H132 H H 0 20.781 53.071 17.964 -XTK H133 H H 0 21.104 53.511 19.456 -XTK H171 H H 0 22.837 58.915 9.250 -XTK H172 H H 0 23.055 57.407 8.816 -XTK H173 H H 0 24.296 58.383 8.941 +XTK N3 N3 N NSP 0 27.279 53.025 10.536 +XTK C16 C16 C CSP 0 26.571 53.861 10.855 +XTK C1 C1 C CR5 0 25.689 54.902 11.252 +XTK N1 N1 N NH1 0 25.146 55.816 10.399 +XTK C8 C8 C CR56 0 24.342 56.679 11.119 +XTK C7 C7 C CR6 0 23.579 57.770 10.696 +XTK C6 C6 C CR16 0 22.875 58.441 11.683 +XTK C5 C5 C CR16 0 22.907 58.070 13.017 +XTK C2 C2 C CR15 0 25.245 55.159 12.532 +XTK C3 C3 C CR56 0 24.395 56.274 12.473 +XTK C4 C4 C CR6 0 23.659 56.984 13.444 +XTK O1 O1 O O 0 23.841 56.443 14.691 +XTK C9 C9 C CH2 0 23.217 57.022 15.859 +XTK C10 C10 C CH1 0 23.594 56.174 17.063 +XTK O2 O2 O OH1 0 23.450 56.991 18.216 +XTK C11 C11 C CH2 0 22.754 54.917 17.220 +XTK N2 N2 N N31 0 23.210 54.083 18.351 +XTK C12 C12 C CT 0 22.749 52.658 18.527 +XTK C15 C15 C CH3 0 23.032 51.733 17.320 +XTK C14 C14 C CH3 0 23.584 52.175 19.732 +XTK C13 C13 C CH3 0 21.245 52.596 18.891 +XTK C17 C17 C CH3 0 23.522 58.202 9.262 +XTK H1 H1 H H 0 25.294 55.841 9.530 +XTK H6 H6 H H 0 22.343 59.189 11.440 +XTK H5 H5 H H 0 22.399 58.571 13.640 +XTK H2 H2 H H 0 25.473 54.674 13.302 +XTK H91C H91C H H 0 22.241 57.045 15.744 +XTK H92C H92C H H 0 23.533 57.943 15.982 +XTK H10 H10 H H 0 24.551 55.911 16.977 +XTK HA HA H H 0 23.896 56.679 18.890 +XTK H111 H111 H H 0 22.795 54.399 16.389 +XTK H112 H112 H H 0 21.817 55.172 17.365 +XTK HB HB H H 0 23.014 54.548 19.078 +XTK H151 H151 H H 0 22.820 50.807 17.550 +XTK H152 H152 H H 0 23.973 51.795 17.071 +XTK H153 H153 H H 0 22.484 52.003 16.559 +XTK H141 H141 H H 0 23.392 52.730 20.512 +XTK H142 H142 H H 0 24.535 52.244 19.521 +XTK H143 H143 H H 0 23.368 51.245 19.940 +XTK H131 H131 H H 0 20.994 51.682 19.127 +XTK H132 H132 H H 0 20.708 52.887 18.130 +XTK H133 H133 H H 0 21.066 53.185 19.649 +XTK H171 H171 H H 0 22.645 58.566 9.063 +XTK H172 H172 H H 0 23.691 57.441 8.686 +XTK H173 H173 H H 0 24.195 58.882 9.102 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +XTK N3 N(CC[5a]) +XTK C16 C(C[5a]C[5a]N[5a])(N) +XTK C1 C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CN){2|C<3>} +XTK N1 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>} +XTK C8 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|C<2>,1|C<3>,1|O<2>,2|H<1>} +XTK C7 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(CH3){2|H<1>,3|C<3>} +XTK C6 C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|N<3>,1|O<2>} +XTK C5 C[6a](C[6a]C[5a,6a]O)(C[6a]C[6a]H)(H){1|C<4>,2|C<3>} +XTK C2 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,1|O<2>,2|C<3>} +XTK C3 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]O){1|C<2>,1|C<3>,1|C<4>,2|H<1>} +XTK C4 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(OC){1|N<3>,2|C<3>,2|H<1>} +XTK O1 O(C[6a]C[5a,6a]C[6a])(CCHH) +XTK C9 C(OC[6a])(CCHO)(H)2 +XTK C10 C(CHHN)(CHHO)(OH)(H) +XTK O2 O(CCCH)(H) +XTK C11 C(CCHO)(NCH)(H)2 +XTK N2 N(CCHH)(CC3)(H) +XTK C12 C(CH3)3(NCH) +XTK C15 C(CCCN)(H)3 +XTK C14 C(CCCN)(H)3 +XTK C13 C(CCCN)(H)3 +XTK C17 C(C[6a]C[5a,6a]C[6a])(H)3 +XTK H1 H(N[5a]C[5a,6a]C[5a]) +XTK H6 H(C[6a]C[6a]2) +XTK H5 H(C[6a]C[6a]2) +XTK H2 H(C[5a]C[5a,6a]C[5a]) +XTK H91C H(CCHO) +XTK H92C H(CCHO) +XTK H10 H(CCCO) +XTK HA H(OC) +XTK H111 H(CCHN) +XTK H112 H(CCHN) +XTK HB H(NCC) +XTK H151 H(CCHH) +XTK H152 H(CCHH) +XTK H153 H(CCHH) +XTK H141 H(CCHH) +XTK H142 H(CCHH) +XTK H143 H(CCHH) +XTK H131 H(CCHH) +XTK H132 H(CCHH) +XTK H133 H(CCHH) +XTK H171 H(CC[6a]HH) +XTK H172 H(CC[6a]HH) +XTK H173 H(CC[6a]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -XTK N3 C16 TRIPLE n 1.149 0.0200 1.149 0.0200 -XTK C16 C1 SINGLE n 1.417 0.0100 1.417 0.0100 -XTK C1 N1 SINGLE y 1.365 0.0151 1.365 0.0151 -XTK C1 C2 DOUBLE y 1.417 0.0200 1.417 0.0200 -XTK N1 C8 SINGLE y 1.376 0.0100 1.376 0.0100 -XTK C8 C7 DOUBLE y 1.402 0.0100 1.402 0.0100 -XTK C8 C3 SINGLE y 1.410 0.0100 1.410 0.0100 -XTK C7 C6 SINGLE y 1.386 0.0100 1.386 0.0100 -XTK C7 C17 SINGLE n 1.495 0.0143 1.495 0.0143 -XTK C6 C5 DOUBLE y 1.395 0.0115 1.395 0.0115 -XTK C5 C4 SINGLE y 1.377 0.0100 1.377 0.0100 -XTK C2 C3 SINGLE y 1.429 0.0113 1.429 0.0113 -XTK C3 C4 DOUBLE y 1.401 0.0188 1.401 0.0188 -XTK C4 O1 SINGLE n 1.365 0.0100 1.365 0.0100 -XTK O1 C9 SINGLE n 1.433 0.0130 1.433 0.0130 -XTK C9 C10 SINGLE n 1.513 0.0130 1.513 0.0130 -XTK C10 O2 SINGLE n 1.418 0.0108 1.418 0.0108 -XTK C10 C11 SINGLE n 1.519 0.0100 1.519 0.0100 -XTK C11 N2 SINGLE n 1.466 0.0100 1.466 0.0100 -XTK N2 C12 SINGLE n 1.481 0.0100 1.481 0.0100 -XTK C12 C15 SINGLE n 1.527 0.0100 1.527 0.0100 -XTK C12 C14 SINGLE n 1.527 0.0100 1.527 0.0100 -XTK C12 C13 SINGLE n 1.527 0.0100 1.527 0.0100 -XTK N1 H1 SINGLE n 1.016 0.0100 0.880 0.0200 -XTK C6 H6 SINGLE n 1.082 0.0130 0.948 0.0200 -XTK C5 H5 SINGLE n 1.082 0.0130 0.948 0.0200 -XTK C2 H2 SINGLE n 1.082 0.0130 0.942 0.0152 -XTK C9 H91C SINGLE n 1.089 0.0100 0.979 0.0131 -XTK C9 H92C SINGLE n 1.089 0.0100 0.979 0.0131 -XTK C10 H10 SINGLE n 1.089 0.0100 0.991 0.0104 -XTK O2 HA SINGLE n 0.970 0.0120 0.848 0.0200 -XTK C11 H111 SINGLE n 1.089 0.0100 0.980 0.0143 -XTK C11 H112 SINGLE n 1.089 0.0100 0.980 0.0143 -XTK N2 HB SINGLE n 1.036 0.0160 0.902 0.0200 -XTK C15 H151 SINGLE n 1.089 0.0100 0.974 0.0147 -XTK C15 H152 SINGLE n 1.089 0.0100 0.974 0.0147 -XTK C15 H153 SINGLE n 1.089 0.0100 0.974 0.0147 -XTK C14 H141 SINGLE n 1.089 0.0100 0.974 0.0147 -XTK C14 H142 SINGLE n 1.089 0.0100 0.974 0.0147 -XTK C14 H143 SINGLE n 1.089 0.0100 0.974 0.0147 -XTK C13 H131 SINGLE n 1.089 0.0100 0.974 0.0147 -XTK C13 H132 SINGLE n 1.089 0.0100 0.974 0.0147 -XTK C13 H133 SINGLE n 1.089 0.0100 0.974 0.0147 -XTK C17 H171 SINGLE n 1.089 0.0100 0.971 0.0120 -XTK C17 H172 SINGLE n 1.089 0.0100 0.971 0.0120 -XTK C17 H173 SINGLE n 1.089 0.0100 0.971 0.0120 +XTK N3 C16 TRIPLE n 1.141 0.0100 1.141 0.0100 +XTK C16 C1 SINGLE n 1.421 0.0100 1.421 0.0100 +XTK C1 N1 SINGLE y 1.358 0.0200 1.358 0.0200 +XTK C1 C2 DOUBLE y 1.378 0.0112 1.378 0.0112 +XTK N1 C8 SINGLE y 1.380 0.0100 1.380 0.0100 +XTK C8 C7 DOUBLE y 1.395 0.0100 1.395 0.0100 +XTK C8 C3 SINGLE y 1.423 0.0200 1.423 0.0200 +XTK C7 C6 SINGLE y 1.384 0.0100 1.384 0.0100 +XTK C7 C17 SINGLE n 1.497 0.0110 1.497 0.0110 +XTK C6 C5 DOUBLE y 1.384 0.0100 1.384 0.0100 +XTK C5 C4 SINGLE y 1.381 0.0120 1.381 0.0120 +XTK C2 C3 SINGLE y 1.407 0.0200 1.407 0.0200 +XTK C3 C4 DOUBLE y 1.411 0.0100 1.411 0.0100 +XTK C4 O1 SINGLE n 1.364 0.0100 1.364 0.0100 +XTK O1 C9 SINGLE n 1.440 0.0119 1.440 0.0119 +XTK C9 C10 SINGLE n 1.510 0.0162 1.510 0.0162 +XTK C10 O2 SINGLE n 1.418 0.0109 1.418 0.0109 +XTK C10 C11 SINGLE n 1.512 0.0108 1.512 0.0108 +XTK C11 N2 SINGLE n 1.466 0.0100 1.466 0.0100 +XTK N2 C12 SINGLE n 1.486 0.0117 1.486 0.0117 +XTK C12 C15 SINGLE n 1.526 0.0138 1.526 0.0138 +XTK C12 C14 SINGLE n 1.526 0.0138 1.526 0.0138 +XTK C12 C13 SINGLE n 1.526 0.0138 1.526 0.0138 +XTK N1 H1 SINGLE n 1.013 0.0120 0.881 0.0200 +XTK C6 H6 SINGLE n 1.085 0.0150 0.950 0.0200 +XTK C5 H5 SINGLE n 1.085 0.0150 0.948 0.0200 +XTK C2 H2 SINGLE n 1.085 0.0150 0.939 0.0100 +XTK C9 H91C SINGLE n 1.092 0.0100 0.982 0.0101 +XTK C9 H92C SINGLE n 1.092 0.0100 0.982 0.0101 +XTK C10 H10 SINGLE n 1.092 0.0100 0.996 0.0200 +XTK O2 HA SINGLE n 0.972 0.0180 0.864 0.0200 +XTK C11 H111 SINGLE n 1.092 0.0100 0.981 0.0171 +XTK C11 H112 SINGLE n 1.092 0.0100 0.981 0.0171 +XTK N2 HB SINGLE n 1.018 0.0520 0.874 0.0200 +XTK C15 H151 SINGLE n 1.092 0.0100 0.975 0.0146 +XTK C15 H152 SINGLE n 1.092 0.0100 0.975 0.0146 +XTK C15 H153 SINGLE n 1.092 0.0100 0.975 0.0146 +XTK C14 H141 SINGLE n 1.092 0.0100 0.975 0.0146 +XTK C14 H142 SINGLE n 1.092 0.0100 0.975 0.0146 +XTK C14 H143 SINGLE n 1.092 0.0100 0.975 0.0146 +XTK C13 H131 SINGLE n 1.092 0.0100 0.975 0.0146 +XTK C13 H132 SINGLE n 1.092 0.0100 0.975 0.0146 +XTK C13 H133 SINGLE n 1.092 0.0100 0.975 0.0146 +XTK C17 H171 SINGLE n 1.092 0.0100 0.970 0.0125 +XTK C17 H172 SINGLE n 1.092 0.0100 0.970 0.0125 +XTK C17 H173 SINGLE n 1.092 0.0100 0.970 0.0125 loop_ _chem_comp_angle.comp_id @@ -129,87 +180,87 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -XTK N3 C16 C1 178.257 1.50 -XTK C16 C1 N1 124.615 1.50 -XTK C16 C1 C2 127.244 2.24 -XTK N1 C1 C2 108.141 1.50 -XTK C1 N1 C8 108.231 1.50 -XTK C1 N1 H1 125.779 2.28 -XTK C8 N1 H1 125.990 1.93 -XTK N1 C8 C7 129.907 2.40 -XTK N1 C8 C3 108.080 1.50 -XTK C7 C8 C3 122.013 1.50 -XTK C8 C7 C6 116.431 1.50 -XTK C8 C7 C17 123.151 1.76 -XTK C6 C7 C17 120.418 1.64 -XTK C7 C6 C5 122.141 1.50 -XTK C7 C6 H6 119.279 1.50 -XTK C5 C6 H6 118.579 1.50 -XTK C6 C5 C4 120.705 1.50 -XTK C6 C5 H5 119.453 1.50 -XTK C4 C5 H5 119.842 1.50 -XTK C1 C2 C3 108.049 1.50 -XTK C1 C2 H2 126.387 1.50 -XTK C3 C2 H2 125.564 1.50 -XTK C8 C3 C2 107.499 1.50 -XTK C8 C3 C4 119.325 1.50 -XTK C2 C3 C4 133.176 2.12 -XTK C5 C4 C3 119.383 1.50 -XTK C5 C4 O1 124.050 1.68 -XTK C3 C4 O1 116.566 3.00 -XTK C4 O1 C9 117.069 1.50 -XTK O1 C9 C10 107.544 1.67 -XTK O1 C9 H91C 110.003 1.50 -XTK O1 C9 H92C 110.003 1.50 -XTK C10 C9 H91C 110.231 1.50 -XTK C10 C9 H92C 110.231 1.50 -XTK H91C C9 H92C 108.824 1.50 -XTK C9 C10 O2 109.201 3.00 -XTK C9 C10 C11 111.094 2.85 -XTK C9 C10 H10 108.439 1.50 -XTK O2 C10 C11 109.290 2.07 -XTK O2 C10 H10 108.395 1.50 -XTK C11 C10 H10 108.552 1.50 -XTK C10 O2 HA 110.408 2.04 -XTK C10 C11 N2 110.916 1.50 -XTK C10 C11 H111 109.093 1.50 -XTK C10 C11 H112 109.093 1.50 -XTK N2 C11 H111 109.559 1.50 -XTK N2 C11 H112 109.559 1.50 -XTK H111 C11 H112 107.997 1.50 -XTK C11 N2 C12 116.925 1.50 -XTK C11 N2 HB 107.590 1.84 -XTK C12 N2 HB 107.682 3.00 -XTK N2 C12 C15 109.297 2.84 -XTK N2 C12 C14 109.297 2.84 -XTK N2 C12 C13 109.297 2.84 -XTK C15 C12 C14 110.075 1.50 -XTK C15 C12 C13 110.075 1.50 -XTK C14 C12 C13 110.075 1.50 -XTK C12 C15 H151 109.538 1.50 -XTK C12 C15 H152 109.538 1.50 -XTK C12 C15 H153 109.538 1.50 -XTK H151 C15 H152 109.412 1.50 -XTK H151 C15 H153 109.412 1.50 -XTK H152 C15 H153 109.412 1.50 -XTK C12 C14 H141 109.538 1.50 -XTK C12 C14 H142 109.538 1.50 -XTK C12 C14 H143 109.538 1.50 -XTK H141 C14 H142 109.412 1.50 -XTK H141 C14 H143 109.412 1.50 -XTK H142 C14 H143 109.412 1.50 -XTK C12 C13 H131 109.538 1.50 -XTK C12 C13 H132 109.538 1.50 -XTK C12 C13 H133 109.538 1.50 -XTK H131 C13 H132 109.412 1.50 -XTK H131 C13 H133 109.412 1.50 -XTK H132 C13 H133 109.412 1.50 -XTK C7 C17 H171 109.609 1.50 -XTK C7 C17 H172 109.609 1.50 -XTK C7 C17 H173 109.609 1.50 -XTK H171 C17 H172 109.424 1.50 -XTK H171 C17 H173 109.424 1.50 -XTK H172 C17 H173 109.424 1.50 +XTK N3 C16 C1 180.000 3.00 +XTK C16 C1 N1 124.737 3.00 +XTK C16 C1 C2 126.953 3.00 +XTK N1 C1 C2 108.310 2.02 +XTK C1 N1 C8 108.032 3.00 +XTK C1 N1 H1 125.961 3.00 +XTK C8 N1 H1 126.007 1.89 +XTK N1 C8 C7 129.494 1.50 +XTK N1 C8 C3 108.058 1.50 +XTK C7 C8 C3 122.449 1.64 +XTK C8 C7 C6 115.852 1.50 +XTK C8 C7 C17 121.841 1.50 +XTK C6 C7 C17 122.307 2.52 +XTK C7 C6 C5 122.155 1.50 +XTK C7 C6 H6 119.388 1.50 +XTK C5 C6 H6 118.457 1.50 +XTK C6 C5 C4 120.821 1.50 +XTK C6 C5 H5 119.414 1.50 +XTK C4 C5 H5 119.765 1.50 +XTK C1 C2 C3 108.123 3.00 +XTK C1 C2 H2 125.637 3.00 +XTK C3 C2 H2 126.240 1.50 +XTK C8 C3 C2 107.478 1.50 +XTK C8 C3 C4 119.337 2.29 +XTK C2 C3 C4 133.185 2.72 +XTK C5 C4 C3 119.380 1.77 +XTK C5 C4 O1 123.139 3.00 +XTK C3 C4 O1 117.487 3.00 +XTK C4 O1 C9 117.097 1.66 +XTK O1 C9 C10 107.747 3.00 +XTK O1 C9 H91C 110.166 1.50 +XTK O1 C9 H92C 110.166 1.50 +XTK C10 C9 H91C 110.388 1.50 +XTK C10 C9 H92C 110.388 1.50 +XTK H91C C9 H92C 108.521 1.50 +XTK C9 C10 O2 109.332 3.00 +XTK C9 C10 C11 110.558 3.00 +XTK C9 C10 H10 108.458 1.50 +XTK O2 C10 C11 109.148 1.58 +XTK O2 C10 H10 108.656 1.50 +XTK C11 C10 H10 108.805 1.50 +XTK C10 O2 HA 109.812 3.00 +XTK C10 C11 N2 111.208 2.40 +XTK C10 C11 H111 109.727 1.50 +XTK C10 C11 H112 109.727 1.50 +XTK N2 C11 H111 109.559 1.50 +XTK N2 C11 H112 109.559 1.50 +XTK H111 C11 H112 108.043 1.50 +XTK C11 N2 C12 116.925 1.50 +XTK C11 N2 HB 107.590 3.00 +XTK C12 N2 HB 108.597 3.00 +XTK N2 C12 C15 109.276 3.00 +XTK N2 C12 C14 109.276 3.00 +XTK N2 C12 C13 109.276 3.00 +XTK C15 C12 C14 110.154 1.50 +XTK C15 C12 C13 110.154 1.50 +XTK C14 C12 C13 110.154 1.50 +XTK C12 C15 H151 109.567 1.50 +XTK C12 C15 H152 109.567 1.50 +XTK C12 C15 H153 109.567 1.50 +XTK H151 C15 H152 109.381 1.55 +XTK H151 C15 H153 109.381 1.55 +XTK H152 C15 H153 109.381 1.55 +XTK C12 C14 H141 109.567 1.50 +XTK C12 C14 H142 109.567 1.50 +XTK C12 C14 H143 109.567 1.50 +XTK H141 C14 H142 109.381 1.55 +XTK H141 C14 H143 109.381 1.55 +XTK H142 C14 H143 109.381 1.55 +XTK C12 C13 H131 109.567 1.50 +XTK C12 C13 H132 109.567 1.50 +XTK C12 C13 H133 109.567 1.50 +XTK H131 C13 H132 109.381 1.55 +XTK H131 C13 H133 109.381 1.55 +XTK H132 C13 H133 109.381 1.55 +XTK C7 C17 H171 109.548 1.50 +XTK C7 C17 H172 109.548 1.50 +XTK C7 C17 H173 109.548 1.50 +XTK H171 C17 H172 109.392 1.50 +XTK H171 C17 H173 109.392 1.50 +XTK H172 C17 H173 109.392 1.50 loop_ _chem_comp_tor.comp_id @@ -221,28 +272,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -XTK sp2_sp2_1 C5 C4 O1 C9 180.000 5.0 2 -XTK sp3_sp3_1 C10 C9 O1 C4 180.000 10.0 3 -XTK sp3_sp3_4 O2 C10 C9 O1 180.000 10.0 3 -XTK sp3_sp3_13 C9 C10 O2 HA 180.000 10.0 3 -XTK sp3_sp3_16 C9 C10 C11 N2 180.000 10.0 3 -XTK sp3_sp3_25 C10 C11 N2 C12 180.000 10.0 3 -XTK sp3_sp3_34 C15 C12 N2 C11 180.000 10.0 3 -XTK sp3_sp3_37 N2 C12 C15 H151 180.000 10.0 3 -XTK sp3_sp3_49 N2 C12 C14 H141 60.000 10.0 3 -XTK sp3_sp3_55 N2 C12 C13 H131 180.000 10.0 3 -XTK other_tor_1 N3 C16 C1 N1 90.000 10.0 1 -XTK const_sp2_sp2_3 C16 C1 N1 C8 180.000 5.0 2 -XTK const_39 C16 C1 C2 C3 180.000 10.0 2 -XTK const_sp2_sp2_7 C7 C8 N1 C1 180.000 5.0 2 -XTK const_20 C17 C7 C8 N1 0.000 10.0 2 -XTK const_sp2_sp2_9 C2 C3 C8 N1 0.000 5.0 2 -XTK sp2_sp3_1 C8 C7 C17 H171 150.000 10.0 6 -XTK const_22 C5 C6 C7 C17 180.000 10.0 2 -XTK const_25 C4 C5 C6 C7 0.000 10.0 2 -XTK const_31 O1 C4 C5 C6 180.000 10.0 2 -XTK const_13 C1 C2 C3 C8 0.000 10.0 2 -XTK const_34 C8 C3 C4 O1 180.000 10.0 2 +XTK sp2_sp2_1 C5 C4 O1 C9 180.000 5.0 2 +XTK sp2_sp3_1 C10 C9 O1 C4 180.000 20.0 3 +XTK sp3_sp3_1 O2 C10 C9 O1 180.000 10.0 3 +XTK sp3_sp3_2 C9 C10 O2 HA 180.000 10.0 3 +XTK sp3_sp3_3 C9 C10 C11 N2 180.000 10.0 3 +XTK sp3_sp3_4 C10 C11 N2 C12 180.000 10.0 3 +XTK sp3_sp3_5 C15 C12 N2 C11 180.000 10.0 3 +XTK sp3_sp3_6 N2 C12 C15 H151 180.000 10.0 3 +XTK sp3_sp3_7 N2 C12 C14 H141 60.000 10.0 3 +XTK sp3_sp3_8 N2 C12 C13 H131 180.000 10.0 3 +XTK const_0 C16 C1 N1 C8 180.000 0.0 1 +XTK const_1 C16 C1 C2 C3 180.000 0.0 1 +XTK const_2 C7 C8 N1 C1 180.000 0.0 1 +XTK const_3 C17 C7 C8 N1 0.000 0.0 1 +XTK const_4 C2 C3 C8 N1 0.000 0.0 1 +XTK sp2_sp3_2 C8 C7 C17 H171 150.000 20.0 6 +XTK const_5 C5 C6 C7 C17 180.000 0.0 1 +XTK const_6 C4 C5 C6 C7 0.000 0.0 1 +XTK const_7 O1 C4 C5 C6 180.000 0.0 1 +XTK const_8 C1 C2 C3 C8 0.000 0.0 1 +XTK const_9 C8 C3 C4 O1 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -252,31 +302,54 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -XTK chir_1 C10 O2 C9 C11 positive -XTK chir_2 C12 N2 C15 C14 both -XTK chir_3 N2 C12 C11 HB both +XTK chir_1 C10 O2 C9 C11 positive +XTK chir_2 C12 N2 C15 C14 both +XTK chir_3 N2 C12 C11 HB both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -XTK plan-1 C1 0.020 -XTK plan-1 C16 0.020 XTK plan-1 C17 0.020 -XTK plan-1 C2 0.020 -XTK plan-1 C3 0.020 -XTK plan-1 C4 0.020 -XTK plan-1 C5 0.020 -XTK plan-1 C6 0.020 -XTK plan-1 C7 0.020 -XTK plan-1 C8 0.020 -XTK plan-1 H1 0.020 -XTK plan-1 H2 0.020 -XTK plan-1 H5 0.020 -XTK plan-1 H6 0.020 -XTK plan-1 N1 0.020 -XTK plan-1 O1 0.020 +XTK plan-1 C2 0.020 +XTK plan-1 C3 0.020 +XTK plan-1 C4 0.020 +XTK plan-1 C5 0.020 +XTK plan-1 C6 0.020 +XTK plan-1 C7 0.020 +XTK plan-1 C8 0.020 +XTK plan-1 H5 0.020 +XTK plan-1 H6 0.020 +XTK plan-1 N1 0.020 +XTK plan-1 O1 0.020 +XTK plan-2 C1 0.020 +XTK plan-2 C16 0.020 +XTK plan-2 C2 0.020 +XTK plan-2 C3 0.020 +XTK plan-2 C4 0.020 +XTK plan-2 C7 0.020 +XTK plan-2 C8 0.020 +XTK plan-2 H1 0.020 +XTK plan-2 H2 0.020 +XTK plan-2 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +XTK ring-1 C8 YES +XTK ring-1 C7 YES +XTK ring-1 C6 YES +XTK ring-1 C5 YES +XTK ring-1 C3 YES +XTK ring-1 C4 YES +XTK ring-2 C1 YES +XTK ring-2 N1 YES +XTK ring-2 C8 YES +XTK ring-2 C2 YES +XTK ring-2 C3 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -284,19 +357,19 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -XTK InChI InChI 1.03 InChI=1S/C17H23N3O2/c1-11-5-6-15(14-7-12(8-18)20-16(11)14)22-10-13(21)9-19-17(2,3)4/h5-7,13,19-21H,9-10H2,1-4H3/t13-/m0/s1 -XTK InChIKey InChI 1.03 NDCOGBYMSDLXAU-ZDUSSCGKSA-N -XTK SMILES_CANONICAL CACTVS 3.385 Cc1ccc(OC[C@@H](O)CNC(C)(C)C)c2cc([nH]c12)C#N -XTK SMILES CACTVS 3.385 Cc1ccc(OC[CH](O)CNC(C)(C)C)c2cc([nH]c12)C#N -XTK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 Cc1ccc(c2c1[nH]c(c2)C#N)OC[C@H](CNC(C)(C)C)O -XTK SMILES "OpenEye OEToolkits" 1.7.6 Cc1ccc(c2c1[nH]c(c2)C#N)OCC(CNC(C)(C)C)O +XTK InChI InChI 1.03 "InChI=1S/C17H23N3O2/c1-11-5-6-15(14-7-12(8-18)20-16(11)14)22-10-13(21)9-19-17(2,3)4/h5-7,13,19-21H,9-10H2,1-4H3/t13-/m0/s1" +XTK InChIKey InChI 1.03 NDCOGBYMSDLXAU-ZDUSSCGKSA-N +XTK SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(OC[C@@H](O)CNC(C)(C)C)c2cc([nH]c12)C#N" +XTK SMILES CACTVS 3.385 "Cc1ccc(OC[CH](O)CNC(C)(C)C)c2cc([nH]c12)C#N" +XTK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(c2c1[nH]c(c2)C#N)OC[C@H](CNC(C)(C)C)O" +XTK SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(c2c1[nH]c(c2)C#N)OCC(CNC(C)(C)C)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -XTK acedrg 243 "dictionary generator" -XTK acedrg_database 11 "data source" -XTK rdkit 2017.03.2 "Chemoinformatics tool" -XTK refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +XTK acedrg 326 "dictionary generator" +XTK acedrg_database 12 "data source" +XTK rdkit 2023.03.3 "Chemoinformatics tool" +XTK servalcat 0.4.120 'optimization tool' diff --git a/x/XTV.cif b/x/XTV.cif index 4542af56f..b8762bc57 100644 --- a/x/XTV.cif +++ b/x/XTV.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,114 +7,162 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -XTV XTV 2-[4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile NON-POLYMER 41 25 . -# +XTV XTV "2-[4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile" NON-POLYMER 41 25 . + data_comp_XTV -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -XTV NAA N NSP 0 -21.996 4.368 -9.686 -XTV CAC C CSP 0 -21.311 5.121 -10.221 -XTV CAT C CR6 0 -20.478 6.083 -10.893 -XTV CAF C CR16 0 -20.523 7.429 -10.528 -XTV CAD C CR16 0 -19.727 8.360 -11.167 -XTV CAE C CR16 0 -18.877 7.961 -12.179 -XTV CAG C CR16 0 -18.808 6.631 -12.567 -XTV CAW C CR6 0 -19.604 5.676 -11.925 -XTV OAQ O O2 0 -19.578 4.323 -12.281 -XTV CAV C CR6 0 -18.457 3.684 -12.801 -XTV CAR C CR6 0 -17.360 3.407 -11.960 -XTV CAJ C CR16 0 -16.239 2.771 -12.475 -XTV OAB O OH1 0 -17.382 3.758 -10.631 -XTV CAI C CR16 0 -18.405 3.320 -14.126 -XTV CAH C CR16 0 -17.272 2.681 -14.628 -XTV CAS C CR6 0 -16.185 2.400 -13.814 -XTV CAN C CH2 0 -14.966 1.710 -14.377 -XTV NAY N NR5 0 -14.166 2.607 -15.219 -XTV CAK C CR15 0 -13.660 3.816 -14.940 -XTV NAP N NRD5 0 -13.831 2.272 -16.474 -XTV NAO N NRD5 0 -13.122 3.268 -16.968 -XTV CAU C CR5 0 -13.010 4.216 -16.045 -XTV CAX C CH1 0 -12.274 5.462 -16.289 -XTV CAL C CH2 0 -11.530 6.110 -15.164 -XTV CAM C CH2 0 -12.764 6.737 -15.676 -XTV H1 H H 0 -21.102 7.703 -9.838 -XTV H2 H H 0 -19.766 9.268 -10.912 -XTV H3 H H 0 -18.335 8.599 -12.614 -XTV H4 H H 0 -18.223 6.376 -13.260 -XTV H5 H H 0 -15.506 2.587 -11.907 -XTV H6 H H 0 -17.020 3.244 -10.043 -XTV H7 H H 0 -19.136 3.502 -14.694 -XTV H8 H H 0 -17.248 2.436 -15.538 -XTV H9 H H 0 -15.251 0.939 -14.907 -XTV H10 H H 0 -14.412 1.381 -13.642 -XTV H11 H H 0 -13.745 4.293 -14.128 -XTV H12 H H 0 -11.866 5.541 -17.177 -XTV H13 H H 0 -11.569 5.676 -14.275 -XTV H14 H H 0 -10.669 6.550 -15.377 -XTV H15 H H 0 -13.572 6.692 -15.106 -XTV H16 H H 0 -12.671 7.567 -16.207 +XTV NAA N1 N NSP 0 3.536 0.768 -3.551 +XTV CAC C1 C CSP 0 3.935 -0.056 -2.867 +XTV CAT C2 C CR6 0 4.433 -1.097 -2.015 +XTV CAF C3 C CR16 0 5.813 -1.288 -1.899 +XTV CAD C4 C CR16 0 6.310 -2.306 -1.120 +XTV CAE C5 C CR16 0 5.448 -3.158 -0.476 +XTV CAG C6 C CR16 0 4.081 -3.005 -0.601 +XTV CAW C7 C CR6 0 3.568 -2.011 -1.416 +XTV OAQ O1 O O 0 2.176 -1.898 -1.429 +XTV CAV C8 C CR6 0 1.329 -0.797 -1.269 +XTV CAR C9 C CR6 0 0.015 -0.983 -1.698 +XTV CAJ C10 C CR16 0 -0.914 0.034 -1.545 +XTV OAB O2 O OH1 0 -0.278 -2.168 -2.327 +XTV CAI C11 C CR16 0 1.666 0.355 -0.595 +XTV CAH C12 C CR16 0 0.729 1.371 -0.445 +XTV CAS C13 C CR6 0 -0.560 1.223 -0.924 +XTV CAN C14 C CH2 0 -1.578 2.318 -0.721 +XTV NAY N2 N NH0 0 -2.291 2.131 0.548 +XTV CAK C15 C CR15 0 -3.211 1.211 0.877 +XTV NAP N3 N N20 0 -2.030 2.904 1.610 +XTV NAO N4 N N20 0 -2.797 2.488 2.598 +XTV CAU C16 C CR5 0 -3.537 1.448 2.171 +XTV CAX C17 C CH1 0 -4.508 0.713 2.999 +XTV CAL C18 C CH2 0 -5.398 1.436 3.955 +XTV CAM C19 C CH2 0 -5.968 0.856 2.730 +XTV H1 H1 H H 0 6.403 -0.703 -2.343 +XTV H2 H2 H H 0 7.244 -2.419 -1.030 +XTV H3 H3 H H 0 5.790 -3.857 0.059 +XTV H4 H4 H H 0 3.497 -3.595 -0.155 +XTV H5 H5 H H 0 -1.794 -0.084 -1.868 +XTV H6 H6 H H 0 -1.088 -2.213 -2.613 +XTV H7 H7 H H 0 2.547 0.478 -0.283 +XTV H8 H8 H H 0 0.979 2.172 -0.013 +XTV H9 H9 H H 0 -1.132 3.190 -0.719 +XTV H10 H10 H H 0 -2.223 2.308 -1.458 +XTV H11 H11 H H 0 -3.569 0.541 0.320 +XTV H12 H12 H H 0 -4.220 -0.186 3.289 +XTV H13 H13 H H 0 -5.319 2.413 3.999 +XTV H14 H14 H H 0 -5.607 0.994 4.805 +XTV H15 H15 H H 0 -6.529 0.057 2.826 +XTV H16 H16 H H 0 -6.241 1.476 2.020 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +XTV NAA N(CC[6a]) +XTV CAC C(C[6a]C[6a]2)(N) +XTV CAT C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN){1|C<3>,2|H<1>} +XTV CAF C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +XTV CAD C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +XTV CAE C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +XTV CAG C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +XTV CAW C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC[6a]){1|C<3>,2|H<1>} +XTV OAQ O(C[6a]C[6a]2)2 +XTV CAV C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC[6a]){1|C<3>,2|H<1>} +XTV CAR C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OH){1|C<3>,1|C<4>,1|H<1>} +XTV CAJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +XTV OAB O(C[6a]C[6a]2)(H) +XTV CAI C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|O<2>} +XTV CAH C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +XTV CAS C[6a](C[6a]C[6a]H)2(CN[5a]HH){1|C<3>,1|H<1>,1|O<2>} +XTV CAN C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2 +XTV NAY N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6a]HH){1|C<4>} +XTV CAK C[5a](C[5a]N[5a]C[3])(N[5a]N[5a]C)(H){1|H<1>,2|C<4>} +XTV NAP N[5a](N[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>} +XTV NAO N[5a](C[5a]C[5a]C[3])(N[5a]N[5a]){2|H<1>,3|C<4>} +XTV CAU C[5a](C[5a]N[5a]H)(C[3]C[3]2H)(N[5a]N[5a]){1|C<4>,4|H<1>} +XTV CAX C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H){1|H<1>,1|N<2>,1|N<3>} +XTV CAL C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>} +XTV CAM C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>} +XTV H1 H(C[6a]C[6a]2) +XTV H2 H(C[6a]C[6a]2) +XTV H3 H(C[6a]C[6a]2) +XTV H4 H(C[6a]C[6a]2) +XTV H5 H(C[6a]C[6a]2) +XTV H6 H(OC[6a]) +XTV H7 H(C[6a]C[6a]2) +XTV H8 H(C[6a]C[6a]2) +XTV H9 H(CC[6a]N[5a]H) +XTV H10 H(CC[6a]N[5a]H) +XTV H11 H(C[5a]C[5a]N[5a]) +XTV H12 H(C[3]C[5a]C[3]2) +XTV H13 H(C[3]C[3]2H) +XTV H14 H(C[3]C[3]2H) +XTV H15 H(C[3]C[3]2H) +XTV H16 H(C[3]C[3]2H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -XTV NAO CAU SINGLE y 1.320 0.0200 1.320 0.0200 -XTV NAP NAO DOUBLE y 1.317 0.0100 1.317 0.0100 -XTV CAX CAM SINGLE n 1.497 0.0142 1.497 0.0142 -XTV CAU CAX SINGLE n 1.467 0.0100 1.467 0.0100 -XTV CAX CAL SINGLE n 1.497 0.0142 1.497 0.0142 -XTV CAL CAM SINGLE n 1.475 0.0140 1.475 0.0140 -XTV CAK CAU DOUBLE y 1.344 0.0140 1.344 0.0140 -XTV NAY NAP SINGLE y 1.342 0.0100 1.342 0.0100 -XTV NAY CAK SINGLE y 1.342 0.0100 1.342 0.0100 -XTV CAN NAY SINGLE n 1.467 0.0100 1.467 0.0100 -XTV CAI CAH DOUBLE y 1.391 0.0100 1.391 0.0100 -XTV CAH CAS SINGLE y 1.384 0.0100 1.384 0.0100 -XTV CAS CAN SINGLE n 1.509 0.0100 1.509 0.0100 -XTV CAV CAI SINGLE y 1.372 0.0100 1.372 0.0100 -XTV CAJ CAS DOUBLE y 1.386 0.0100 1.386 0.0100 -XTV OAQ CAV SINGLE n 1.389 0.0100 1.389 0.0100 -XTV CAV CAR DOUBLE y 1.405 0.0100 1.405 0.0100 -XTV CAE CAG DOUBLE y 1.384 0.0100 1.384 0.0100 -XTV CAG CAW SINGLE y 1.388 0.0123 1.388 0.0123 -XTV CAR CAJ SINGLE y 1.383 0.0100 1.383 0.0100 -XTV CAD CAE SINGLE y 1.376 0.0124 1.376 0.0124 -XTV CAW OAQ SINGLE n 1.391 0.0127 1.391 0.0127 -XTV CAT CAW DOUBLE y 1.402 0.0131 1.402 0.0131 -XTV CAR OAB SINGLE n 1.374 0.0155 1.374 0.0155 -XTV CAF CAD DOUBLE y 1.380 0.0100 1.380 0.0100 -XTV CAT CAF SINGLE y 1.392 0.0100 1.392 0.0100 -XTV CAC CAT SINGLE n 1.438 0.0100 1.438 0.0100 -XTV NAA CAC TRIPLE n 1.149 0.0200 1.149 0.0200 -XTV CAF H1 SINGLE n 1.082 0.0130 0.942 0.0184 -XTV CAD H2 SINGLE n 1.082 0.0130 0.944 0.0150 -XTV CAE H3 SINGLE n 1.082 0.0130 0.943 0.0183 -XTV CAG H4 SINGLE n 1.082 0.0130 0.942 0.0129 -XTV CAJ H5 SINGLE n 1.082 0.0130 0.945 0.0164 -XTV OAB H6 SINGLE n 0.966 0.0059 0.861 0.0200 -XTV CAI H7 SINGLE n 1.082 0.0130 0.944 0.0200 -XTV CAH H8 SINGLE n 1.082 0.0130 0.943 0.0173 -XTV CAN H9 SINGLE n 1.089 0.0100 0.978 0.0118 -XTV CAN H10 SINGLE n 1.089 0.0100 0.978 0.0118 -XTV CAK H11 SINGLE n 1.082 0.0130 0.945 0.0191 -XTV CAX H12 SINGLE n 1.089 0.0100 0.981 0.0200 -XTV CAL H13 SINGLE n 1.089 0.0100 0.990 0.0100 -XTV CAL H14 SINGLE n 1.089 0.0100 0.990 0.0100 -XTV CAM H15 SINGLE n 1.089 0.0100 0.990 0.0100 -XTV CAM H16 SINGLE n 1.089 0.0100 0.990 0.0100 +XTV NAO CAU SINGLE y 1.337 0.0200 1.337 0.0200 +XTV NAP NAO DOUBLE y 1.317 0.0100 1.317 0.0100 +XTV CAX CAM SINGLE n 1.490 0.0175 1.490 0.0175 +XTV CAU CAX SINGLE n 1.471 0.0100 1.471 0.0100 +XTV CAX CAL SINGLE n 1.490 0.0175 1.490 0.0175 +XTV CAL CAM SINGLE n 1.470 0.0157 1.470 0.0157 +XTV CAK CAU DOUBLE y 1.359 0.0200 1.359 0.0200 +XTV NAY NAP SINGLE y 1.340 0.0100 1.340 0.0100 +XTV NAY CAK SINGLE y 1.343 0.0100 1.343 0.0100 +XTV CAN NAY SINGLE n 1.468 0.0100 1.468 0.0100 +XTV CAI CAH DOUBLE y 1.392 0.0100 1.392 0.0100 +XTV CAH CAS SINGLE y 1.384 0.0100 1.384 0.0100 +XTV CAS CAN SINGLE n 1.508 0.0100 1.508 0.0100 +XTV CAV CAI SINGLE y 1.373 0.0138 1.373 0.0138 +XTV CAJ CAS DOUBLE y 1.387 0.0100 1.387 0.0100 +XTV OAQ CAV SINGLE n 1.394 0.0100 1.394 0.0100 +XTV CAV CAR DOUBLE y 1.393 0.0108 1.393 0.0108 +XTV CAE CAG DOUBLE y 1.381 0.0100 1.381 0.0100 +XTV CAG CAW SINGLE y 1.383 0.0100 1.383 0.0100 +XTV CAR CAJ SINGLE y 1.383 0.0100 1.383 0.0100 +XTV CAD CAE SINGLE y 1.376 0.0151 1.376 0.0151 +XTV CAW OAQ SINGLE n 1.390 0.0119 1.390 0.0119 +XTV CAT CAW DOUBLE y 1.388 0.0100 1.388 0.0100 +XTV CAR OAB SINGLE n 1.370 0.0100 1.370 0.0100 +XTV CAF CAD DOUBLE y 1.376 0.0100 1.376 0.0100 +XTV CAT CAF SINGLE y 1.399 0.0100 1.399 0.0100 +XTV CAC CAT SINGLE n 1.433 0.0100 1.433 0.0100 +XTV NAA CAC TRIPLE n 1.143 0.0104 1.143 0.0104 +XTV CAF H1 SINGLE n 1.085 0.0150 0.942 0.0182 +XTV CAD H2 SINGLE n 1.085 0.0150 0.945 0.0183 +XTV CAE H3 SINGLE n 1.085 0.0150 0.944 0.0200 +XTV CAG H4 SINGLE n 1.085 0.0150 0.943 0.0166 +XTV CAJ H5 SINGLE n 1.085 0.0150 0.945 0.0144 +XTV OAB H6 SINGLE n 0.966 0.0059 0.858 0.0200 +XTV CAI H7 SINGLE n 1.085 0.0150 0.943 0.0178 +XTV CAH H8 SINGLE n 1.085 0.0150 0.944 0.0143 +XTV CAN H9 SINGLE n 1.092 0.0100 0.979 0.0121 +XTV CAN H10 SINGLE n 1.092 0.0100 0.979 0.0121 +XTV CAK H11 SINGLE n 1.085 0.0150 0.942 0.0200 +XTV CAX H12 SINGLE n 1.092 0.0100 0.987 0.0103 +XTV CAL H13 SINGLE n 1.092 0.0100 0.981 0.0105 +XTV CAL H14 SINGLE n 1.092 0.0100 0.981 0.0105 +XTV CAM H15 SINGLE n 1.092 0.0100 0.981 0.0105 +XTV CAM H16 SINGLE n 1.092 0.0100 0.981 0.0105 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -123,80 +170,81 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -XTV CAT CAC NAA 177.968 1.50 -XTV CAW CAT CAF 119.305 1.50 -XTV CAW CAT CAC 120.024 1.50 -XTV CAF CAT CAC 120.671 1.50 -XTV CAD CAF CAT 120.809 1.50 -XTV CAD CAF H1 119.738 1.50 -XTV CAT CAF H1 119.454 1.50 -XTV CAE CAD CAF 120.159 1.50 -XTV CAE CAD H2 119.966 1.50 -XTV CAF CAD H2 119.875 1.50 -XTV CAG CAE CAD 120.660 1.50 -XTV CAG CAE H3 119.485 1.50 -XTV CAD CAE H3 119.854 1.50 -XTV CAE CAG CAW 119.401 1.50 -XTV CAE CAG H4 120.295 1.50 -XTV CAW CAG H4 120.304 1.50 -XTV CAG CAW OAQ 120.835 2.24 -XTV CAG CAW CAT 119.666 1.50 -XTV OAQ CAW CAT 119.499 2.02 -XTV CAV OAQ CAW 118.469 2.57 -XTV CAI CAV OAQ 121.823 2.43 -XTV CAI CAV CAR 119.761 1.50 -XTV OAQ CAV CAR 118.416 2.23 -XTV CAV CAR CAJ 119.761 1.50 -XTV CAV CAR OAB 120.119 3.00 -XTV CAJ CAR OAB 120.119 3.00 -XTV CAS CAJ CAR 120.350 1.50 -XTV CAS CAJ H5 119.966 1.50 -XTV CAR CAJ H5 119.684 1.50 -XTV CAR OAB H6 120.000 3.00 -XTV CAH CAI CAV 120.084 1.50 -XTV CAH CAI H7 120.012 1.50 -XTV CAV CAI H7 119.904 1.50 -XTV CAI CAH CAS 121.337 1.50 -XTV CAI CAH H8 119.184 1.50 -XTV CAS CAH H8 119.479 1.50 -XTV CAH CAS CAN 120.638 1.50 -XTV CAH CAS CAJ 118.706 1.50 -XTV CAN CAS CAJ 120.656 1.50 -XTV NAY CAN CAS 112.045 1.50 -XTV NAY CAN H9 109.105 1.50 -XTV NAY CAN H10 109.105 1.50 -XTV CAS CAN H9 109.138 1.50 -XTV CAS CAN H10 109.138 1.50 -XTV H9 CAN H10 107.929 1.50 -XTV NAP NAY CAK 109.661 1.50 -XTV NAP NAY CAN 120.894 1.50 -XTV CAK NAY CAN 129.445 1.50 -XTV CAU CAK NAY 107.364 2.30 -XTV CAU CAK H11 126.528 1.50 -XTV NAY CAK H11 126.108 2.21 -XTV NAO NAP NAY 106.814 1.50 -XTV CAU NAO NAP 107.923 1.50 -XTV NAO CAU CAX 122.491 2.44 -XTV NAO CAU CAK 108.238 2.56 -XTV CAX CAU CAK 129.271 3.00 -XTV CAM CAX CAU 119.304 1.50 -XTV CAM CAX CAL 59.041 1.50 -XTV CAM CAX H12 115.981 1.50 -XTV CAU CAX CAL 119.304 1.50 -XTV CAU CAX H12 115.352 1.50 -XTV CAL CAX H12 115.981 1.50 -XTV CAX CAL CAM 60.447 1.50 -XTV CAX CAL H13 117.721 1.50 -XTV CAX CAL H14 117.721 1.50 -XTV CAM CAL H13 117.770 1.50 -XTV CAM CAL H14 117.770 1.50 -XTV H13 CAL H14 115.244 1.51 -XTV CAX CAM CAL 60.447 1.50 -XTV CAX CAM H15 117.721 1.50 -XTV CAX CAM H16 117.721 1.50 -XTV CAL CAM H15 117.770 1.50 -XTV CAL CAM H16 117.770 1.50 -XTV H15 CAM H16 115.244 1.51 +XTV CAT CAC NAA 180.000 3.00 +XTV CAW CAT CAF 119.579 1.50 +XTV CAW CAT CAC 119.636 1.50 +XTV CAF CAT CAC 120.784 1.50 +XTV CAD CAF CAT 120.384 1.50 +XTV CAD CAF H1 120.036 1.50 +XTV CAT CAF H1 119.580 2.11 +XTV CAE CAD CAF 120.178 1.50 +XTV CAE CAD H2 119.966 1.50 +XTV CAF CAD H2 119.856 1.50 +XTV CAG CAE CAD 120.635 1.50 +XTV CAG CAE H3 119.487 1.50 +XTV CAD CAE H3 119.877 1.50 +XTV CAE CAG CAW 119.428 1.50 +XTV CAE CAG H4 120.370 1.50 +XTV CAW CAG H4 120.202 1.50 +XTV CAG CAW OAQ 122.088 3.00 +XTV CAG CAW CAT 119.795 1.50 +XTV OAQ CAW CAT 118.117 2.11 +XTV CAV OAQ CAW 118.073 3.00 +XTV CAI CAV OAQ 122.490 3.00 +XTV CAI CAV CAR 119.634 1.50 +XTV OAQ CAV CAR 117.876 3.00 +XTV CAV CAR CAJ 119.634 1.50 +XTV CAV CAR OAB 119.610 3.00 +XTV CAJ CAR OAB 120.756 3.00 +XTV CAS CAJ CAR 120.190 1.50 +XTV CAS CAJ H5 120.044 1.50 +XTV CAR CAJ H5 119.766 1.50 +XTV CAR OAB H6 110.035 3.00 +XTV CAH CAI CAV 119.910 1.50 +XTV CAH CAI H7 120.056 1.50 +XTV CAV CAI H7 120.034 1.50 +XTV CAI CAH CAS 121.225 1.50 +XTV CAI CAH H8 119.235 1.50 +XTV CAS CAH H8 119.540 1.50 +XTV CAH CAS CAN 120.286 1.62 +XTV CAH CAS CAJ 119.408 1.50 +XTV CAN CAS CAJ 120.307 2.22 +XTV NAY CAN CAS 112.139 1.50 +XTV NAY CAN H9 109.040 1.50 +XTV NAY CAN H10 109.040 1.50 +XTV CAS CAN H9 109.157 1.50 +XTV CAS CAN H10 109.157 1.50 +XTV H9 CAN H10 107.955 1.50 +XTV NAP NAY CAK 109.992 1.50 +XTV NAP NAY CAN 120.630 1.50 +XTV CAK NAY CAN 129.378 1.50 +XTV CAU CAK NAY 106.467 1.50 +XTV CAU CAK H11 126.546 2.10 +XTV NAY CAK H11 126.987 3.00 +XTV NAO NAP NAY 107.270 1.50 +XTV CAU NAO NAP 108.450 1.50 +XTV NAO CAU CAX 122.895 3.00 +XTV NAO CAU CAK 107.821 1.50 +XTV CAX CAU CAK 129.284 3.00 +XTV CAM CAX CAU 119.742 1.50 +XTV CAM CAX CAL 59.002 1.50 +XTV CAM CAX H12 115.109 1.50 +XTV CAU CAX CAL 119.742 1.50 +XTV CAU CAX H12 114.356 3.00 +XTV CAL CAX H12 115.109 1.50 +XTV CAX CAL CAM 60.499 1.50 +XTV CAX CAL H13 117.725 1.50 +XTV CAX CAL H14 117.725 1.50 +XTV CAM CAL H13 117.574 1.50 +XTV CAM CAL H14 117.574 1.50 +XTV H13 CAL H14 115.802 3.00 +XTV CAX CAM CAL 60.499 1.50 +XTV CAX CAM H15 117.725 1.50 +XTV CAX CAM H16 117.725 1.50 +XTV CAL CAM H15 117.574 1.50 +XTV CAL CAM H16 117.574 1.50 +XTV H15 CAM H16 115.802 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -207,31 +255,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -XTV const_38 CAS CAJ CAR OAB 180.000 10.0 2 -XTV const_59 CAD CAF CAT CAC 180.000 10.0 2 -XTV const_34 CAR CAJ CAS CAN 180.000 10.0 2 -XTV const_25 CAS CAH CAI CAV 0.000 10.0 2 -XTV const_30 CAI CAH CAS CAN 180.000 10.0 2 -XTV sp2_sp3_17 CAJ CAS CAN NAY 90.000 10.0 6 -XTV sp2_sp3_11 CAK NAY CAN CAS 90.000 10.0 6 -XTV sp2_sp3_7 NAP NAY CAN H9 150.000 10.0 6 -XTV const_42 NAO NAP NAY CAN 180.000 10.0 2 -XTV const_46 NAY CAK CAU NAO 0.000 10.0 2 -XTV const_43 CAU NAO NAP NAY 0.000 10.0 2 -XTV other_tor_1 CAF CAT CAW OAQ 90.000 10.0 1 -XTV const_45 CAX CAU NAO NAP 180.000 10.0 2 -XTV sp2_sp3_4 CAK CAU CAX CAL -30.000 10.0 6 -XTV sp3_sp3_1 CAL CAM CAX CAU 60.000 10.0 3 -XTV other_tor_1 NAA CAC CAT CAW 90.000 10.0 1 -XTV const_sp2_sp2_4 CAC CAT CAW OAQ 0.000 5.0 2 -XTV const_17 CAE CAD CAF CAT 0.000 10.0 2 -XTV const_13 CAF CAD CAE CAG 0.000 10.0 2 -XTV const_sp2_sp2_9 CAD CAE CAG CAW 0.000 5.0 2 -XTV const_sp2_sp2_6 CAE CAG CAW OAQ 180.000 5.0 2 -XTV sp2_sp2_6 CAJ CAR OAB H6 0.000 5.0 2 -XTV const_55 CAJ CAR CAV OAQ 180.000 10.0 2 -XTV sp2_sp2_5 CAV CAR OAB H6 180.000 5.0 2 -XTV const_22 CAH CAI CAV OAQ 180.000 10.0 2 +XTV const_0 CAS CAJ CAR OAB 180.000 0.0 1 +XTV sp2_sp2_1 CAJ CAR OAB H6 0.000 5.0 2 +XTV const_1 CAR CAJ CAS CAN 180.000 0.0 1 +XTV const_2 CAS CAH CAI CAV 0.000 0.0 1 +XTV const_3 CAI CAH CAS CAN 180.000 0.0 1 +XTV sp2_sp3_1 CAH CAS CAN H10 30.000 20.0 6 +XTV sp2_sp3_2 NAP NAY CAN H10 30.000 20.0 6 +XTV const_4 H11 CAK NAY NAP 180.000 0.0 1 +XTV const_5 NAO NAP NAY CAN 180.000 0.0 1 +XTV const_6 NAY CAK CAU NAO 0.000 0.0 1 +XTV const_7 CAU NAO NAP NAY 0.000 0.0 1 +XTV const_8 CAX CAU NAO NAP 180.000 0.0 1 +XTV sp2_sp3_3 NAO CAU CAX CAM -90.000 20.0 6 +XTV sp3_sp3_1 CAL CAM CAX CAU 60.000 10.0 3 +XTV const_9 H1 CAF CAT CAW 180.000 0.0 1 +XTV const_10 CAC CAT CAW OAQ 0.000 0.0 1 +XTV const_11 CAE CAD CAF CAT 0.000 0.0 1 +XTV const_12 CAF CAD CAE CAG 0.000 0.0 1 +XTV const_13 CAD CAE CAG CAW 0.000 0.0 1 +XTV const_14 CAE CAG CAW OAQ 180.000 0.0 1 +XTV sp2_sp2_2 CAT CAW OAQ CAV 0.000 5.0 2 +XTV sp2_sp2_3 CAR CAV OAQ CAW 0.000 5.0 2 +XTV const_15 OAB CAR CAV OAQ 0.000 0.0 1 +XTV const_16 CAH CAI CAV OAQ 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -240,62 +288,91 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -XTV chir_1 CAX CAU CAM CAL both +XTV chir_1 CAX CAU CAM CAL both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -XTV plan-1 CAH 0.020 -XTV plan-1 CAI 0.020 -XTV plan-1 CAJ 0.020 -XTV plan-1 CAN 0.020 -XTV plan-1 CAR 0.020 -XTV plan-1 CAS 0.020 -XTV plan-1 CAV 0.020 -XTV plan-1 H5 0.020 -XTV plan-1 H7 0.020 -XTV plan-1 H8 0.020 -XTV plan-1 OAB 0.020 -XTV plan-1 OAQ 0.020 -XTV plan-2 CAK 0.020 -XTV plan-2 CAN 0.020 -XTV plan-2 CAU 0.020 -XTV plan-2 CAX 0.020 -XTV plan-2 H11 0.020 -XTV plan-2 NAO 0.020 -XTV plan-2 NAP 0.020 -XTV plan-2 NAY 0.020 -XTV plan-3 CAC 0.020 -XTV plan-3 CAD 0.020 -XTV plan-3 CAE 0.020 -XTV plan-3 CAF 0.020 -XTV plan-3 CAG 0.020 -XTV plan-3 CAT 0.020 -XTV plan-3 CAW 0.020 -XTV plan-3 H1 0.020 -XTV plan-3 H2 0.020 -XTV plan-3 H3 0.020 -XTV plan-3 H4 0.020 -XTV plan-3 OAQ 0.020 +XTV plan-1 CAH 0.020 +XTV plan-1 CAI 0.020 +XTV plan-1 CAJ 0.020 +XTV plan-1 CAN 0.020 +XTV plan-1 CAR 0.020 +XTV plan-1 CAS 0.020 +XTV plan-1 CAV 0.020 +XTV plan-1 H5 0.020 +XTV plan-1 H7 0.020 +XTV plan-1 H8 0.020 +XTV plan-1 OAB 0.020 +XTV plan-1 OAQ 0.020 +XTV plan-2 CAK 0.020 +XTV plan-2 CAN 0.020 +XTV plan-2 CAU 0.020 +XTV plan-2 CAX 0.020 +XTV plan-2 H11 0.020 +XTV plan-2 NAO 0.020 +XTV plan-2 NAP 0.020 +XTV plan-2 NAY 0.020 +XTV plan-3 CAC 0.020 +XTV plan-3 CAD 0.020 +XTV plan-3 CAE 0.020 +XTV plan-3 CAF 0.020 +XTV plan-3 CAG 0.020 +XTV plan-3 CAT 0.020 +XTV plan-3 CAW 0.020 +XTV plan-3 H1 0.020 +XTV plan-3 H2 0.020 +XTV plan-3 H3 0.020 +XTV plan-3 H4 0.020 +XTV plan-3 OAQ 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +XTV ring-1 CAV YES +XTV ring-1 CAR YES +XTV ring-1 CAJ YES +XTV ring-1 CAI YES +XTV ring-1 CAH YES +XTV ring-1 CAS YES +XTV ring-2 NAY YES +XTV ring-2 CAK YES +XTV ring-2 NAP YES +XTV ring-2 NAO YES +XTV ring-2 CAU YES +XTV ring-3 CAX NO +XTV ring-3 CAL NO +XTV ring-3 CAM NO +XTV ring-4 CAT YES +XTV ring-4 CAF YES +XTV ring-4 CAD YES +XTV ring-4 CAE YES +XTV ring-4 CAG YES +XTV ring-4 CAW YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -XTV InChI InChI 1.03 InChI=1S/C19H16N4O2/c20-10-15-3-1-2-4-18(15)25-19-8-5-13(9-17(19)24)11-23-12-16(21-22-23)14-6-7-14/h1-5,8-9,12,14,24H,6-7,11H2 -XTV InChIKey InChI 1.03 LHTWMYAWMSNPIN-UHFFFAOYSA-N -XTV SMILES_CANONICAL CACTVS 3.385 Oc1cc(Cn2cc(nn2)C3CC3)ccc1Oc4ccccc4C#N -XTV SMILES CACTVS 3.385 Oc1cc(Cn2cc(nn2)C3CC3)ccc1Oc4ccccc4C#N -XTV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 c1ccc(c(c1)C#N)Oc2ccc(cc2O)Cn3cc(nn3)C4CC4 -XTV SMILES "OpenEye OEToolkits" 2.0.6 c1ccc(c(c1)C#N)Oc2ccc(cc2O)Cn3cc(nn3)C4CC4 +XTV InChI InChI 1.03 "InChI=1S/C19H16N4O2/c20-10-15-3-1-2-4-18(15)25-19-8-5-13(9-17(19)24)11-23-12-16(21-22-23)14-6-7-14/h1-5,8-9,12,14,24H,6-7,11H2" +XTV InChIKey InChI 1.03 LHTWMYAWMSNPIN-UHFFFAOYSA-N +XTV SMILES_CANONICAL CACTVS 3.385 "Oc1cc(Cn2cc(nn2)C3CC3)ccc1Oc4ccccc4C#N" +XTV SMILES CACTVS 3.385 "Oc1cc(Cn2cc(nn2)C3CC3)ccc1Oc4ccccc4C#N" +XTV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C#N)Oc2ccc(cc2O)Cn3cc(nn3)C4CC4" +XTV SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C#N)Oc2ccc(cc2O)Cn3cc(nn3)C4CC4" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -XTV acedrg 243 "dictionary generator" -XTV acedrg_database 11 "data source" -XTV rdkit 2017.03.2 "Chemoinformatics tool" -XTV refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +XTV acedrg 326 "dictionary generator" +XTV acedrg_database 12 "data source" +XTV rdkit 2023.03.3 "Chemoinformatics tool" +XTV servalcat 0.4.120 'optimization tool' diff --git a/x/XY3.cif b/x/XY3.cif index 79925dca1..3fd904f0c 100644 --- a/x/XY3.cif +++ b/x/XY3.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,176 +7,255 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -XY3 XY3 5-[(5-{[4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(trifluoromethyl)phenyl]carbamoyl}-2-methylphenyl)ethynyl]-1-methyl-1H-imidazole-2-carboxamide NON-POLYMER 72 41 . -# +XY3 XY3 "5-[(5-{[4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-(trifluoromethyl)phenyl]carbamoyl}-2-methylphenyl)ethynyl]-1-methyl-1H-imidazole-2-carboxamide" NON-POLYMER 72 41 . + data_comp_XY3 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -XY3 N1 N NRD5 0 24.354 6.867 1.780 -XY3 N3 N NT 0 9.113 5.437 5.303 -XY3 C4 C CSP 0 20.118 9.084 1.392 -XY3 C5 C CR6 0 18.774 9.551 1.605 -XY3 C6 C CR6 0 18.397 10.846 1.195 -XY3 C7 C CR16 0 17.083 11.256 1.426 -XY3 C8 C CR16 0 16.165 10.423 2.044 -XY3 C10 C CR16 0 17.844 8.714 2.225 -XY3 C13 C CR6 0 13.116 7.933 3.443 -XY3 C15 C CR16 0 10.980 6.854 3.539 -XY3 C17 C CR6 0 11.826 7.993 5.508 -XY3 C20 C CH2 0 9.530 6.818 5.585 -XY3 C21 C CH2 0 9.952 4.459 6.005 -XY3 C22 C CH2 0 9.540 3.049 5.652 -XY3 C24 C CH2 0 7.707 5.212 5.654 -XY3 C26 C CH3 0 23.690 10.081 0.214 -XY3 C81 C C 0 26.134 8.284 0.784 -XY3 O2 O O 0 26.665 9.332 1.154 -XY3 N82 N NR5 0 23.669 8.785 0.886 -XY3 C84 C CR5 0 24.750 7.969 1.151 -XY3 C1 C CR15 0 22.992 6.963 1.932 -XY3 C2 C CR5 0 22.563 8.141 1.385 -XY3 C3 C CSP 0 21.231 8.638 1.324 -XY3 C9 C CR6 0 16.535 9.141 2.445 -XY3 C11 C CH3 0 19.373 11.781 0.521 -XY3 C12 C C 0 15.564 8.219 3.118 -XY3 O1 O O 0 15.939 7.464 4.010 -XY3 N2 N NH1 0 14.275 8.268 2.695 -XY3 C14 C CR16 0 12.116 7.195 2.832 -XY3 C16 C CR6 0 10.807 7.230 4.875 -XY3 C18 C CR16 0 12.966 8.325 4.768 -XY3 C19 C CT 0 11.743 8.456 6.938 -XY3 F1 F F 0 11.726 7.449 7.805 -XY3 F2 F F 0 12.759 9.227 7.320 -XY3 F3 F F 0 10.652 9.176 7.186 -XY3 C23 C CH2 0 7.285 3.803 5.304 -XY3 C25 C CH2 0 7.719 1.430 5.678 -XY3 N4 N NT 0 8.126 2.807 5.997 -XY3 N5 N NH2 0 26.772 7.386 0.043 -XY3 C27 C CH2 0 6.455 0.967 6.366 -XY3 O3 O OH1 0 6.519 1.184 7.760 -XY3 H7 H H 0 16.816 12.120 1.156 -XY3 H8 H H 0 15.285 10.724 2.185 -XY3 H10 H H 0 18.112 7.847 2.497 -XY3 H15 H H 0 10.307 6.352 3.112 -XY3 H20 H H 0 9.634 6.913 6.554 -XY3 H20A H H 0 8.815 7.431 5.305 -XY3 H21 H H 0 10.889 4.590 5.762 -XY3 H21A H H 0 9.867 4.590 6.971 -XY3 H22 H H 0 10.108 2.417 6.136 -XY3 H22A H H 0 9.670 2.902 4.694 -XY3 H24 H H 0 7.142 5.847 5.171 -XY3 H24A H H 0 7.583 5.361 6.612 -XY3 H26 H H 0 22.821 10.267 -0.170 -XY3 H26A H H 0 24.353 10.072 -0.492 -XY3 H26B H H 0 23.913 10.772 0.856 -XY3 H1 H H 0 22.450 6.313 2.348 -XY3 H11 H H 0 18.934 12.621 0.311 -XY3 H11A H H 0 19.698 11.375 -0.299 -XY3 H11B H H 0 20.123 11.951 1.114 -XY3 HN2 H H 0 14.133 8.510 1.864 -XY3 H14 H H 0 12.212 6.926 1.935 -XY3 H18 H H 0 13.652 8.826 5.173 -XY3 H23 H H 0 7.359 3.675 4.337 -XY3 H23A H H 0 6.349 3.676 5.556 -XY3 H25 H H 0 8.443 0.822 5.925 -XY3 H25A H H 0 7.594 1.356 4.711 -XY3 HN5 H H 0 26.358 6.643 -0.205 -XY3 HN5A H H 0 27.609 7.535 -0.199 -XY3 H27 H H 0 6.326 0.013 6.193 -XY3 H27A H H 0 5.689 1.449 5.997 -XY3 HO3 H H 0 5.937 0.698 8.136 +XY3 N1 N1 N N20 0 24.349 6.997 2.029 +XY3 N3 N3 N N30 0 9.069 5.514 5.380 +XY3 C4 C4 C CSP 0 20.109 9.156 1.551 +XY3 C5 C5 C CR6 0 18.740 9.584 1.498 +XY3 C6 C6 C CR6 0 18.362 10.705 0.743 +XY3 C7 C7 C CR16 0 17.019 11.060 0.738 +XY3 C8 C8 C CR16 0 16.072 10.334 1.438 +XY3 C10 C10 C CR16 0 17.787 8.860 2.205 +XY3 C13 C13 C CR6 0 13.039 8.041 3.495 +XY3 C15 C15 C CR16 0 10.747 7.363 3.564 +XY3 C17 C17 C CR6 0 11.944 7.681 5.641 +XY3 C20 C20 C CH2 0 9.473 6.913 5.670 +XY3 C21 C21 C CH2 0 9.920 4.513 6.059 +XY3 C22 C22 C CH2 0 9.551 3.110 5.622 +XY3 C24 C24 C CH2 0 7.643 5.256 5.669 +XY3 C26 C26 C CH3 0 23.683 10.178 0.394 +XY3 C81 C81 C C 0 26.189 8.324 0.985 +XY3 O2 O2 O O 0 26.539 9.370 0.417 +XY3 N82 N82 N NH0 0 23.699 8.898 1.097 +XY3 C84 C84 C CR5 0 24.767 8.076 1.369 +XY3 C1 C1 C CR15 0 22.998 7.125 2.193 +XY3 C2 C2 C CR5 0 22.578 8.281 1.631 +XY3 C3 C3 C CSP 0 21.240 8.763 1.594 +XY3 C9 C9 C CR6 0 16.444 9.231 2.204 +XY3 C11 C11 C CH3 0 19.369 11.517 -0.040 +XY3 C12 C12 C C 0 15.497 8.366 2.997 +XY3 O1 O1 O O 0 15.927 7.684 3.924 +XY3 N2 N2 N NH1 0 14.163 8.432 2.709 +XY3 C14 C14 C CR16 0 11.858 7.737 2.842 +XY3 C16 C16 C CR6 0 10.755 7.338 4.958 +XY3 C18 C18 C CR16 0 13.057 8.048 4.885 +XY3 C19 C19 C CT 0 12.084 7.697 7.138 +XY3 F1 F1 F F 0 11.904 6.516 7.702 +XY3 F2 F2 F F 0 13.285 8.047 7.579 +XY3 F3 F3 F F 0 11.289 8.573 7.730 +XY3 C23 C23 C CH2 0 7.255 3.857 5.231 +XY3 C25 C25 C CH2 0 7.732 1.434 5.495 +XY3 N4 N4 N N30 0 8.114 2.821 5.862 +XY3 N5 N5 N NH2 0 27.045 7.360 1.286 +XY3 C27 C27 C CH2 0 7.004 0.688 6.591 +XY3 O3 O3 O OH1 0 7.737 0.706 7.804 +XY3 H7 H7 H H 0 16.746 11.812 0.237 +XY3 H8 H8 H H 0 15.173 10.611 1.417 +XY3 H10 H10 H H 0 18.069 8.108 2.705 +XY3 H15 H15 H H 0 9.956 7.129 3.105 +XY3 H20 H20 H H 0 9.559 7.034 6.638 +XY3 H20A H20A H H 0 8.755 7.523 5.387 +XY3 H21 H21 H H 0 9.818 4.587 7.027 +XY3 H21A H21A H H 0 10.858 4.671 5.843 +XY3 H22 H22 H H 0 10.099 2.473 6.119 +XY3 H22A H22A H H 0 9.756 3.006 4.673 +XY3 H24 H24 H H 0 7.087 5.901 5.193 +XY3 H24A H24A H H 0 7.470 5.357 6.625 +XY3 H26 H26 H H 0 22.772 10.425 0.166 +XY3 H26A H26A H H 0 24.192 10.104 -0.429 +XY3 H26B H26B H H 0 24.074 10.864 0.961 +XY3 H1 H1 H H 0 22.436 6.504 2.632 +XY3 H11 H11 H H 0 18.910 12.100 -0.669 +XY3 H11A H11A H H 0 19.957 10.924 -0.536 +XY3 H11B H11B H H 0 19.897 12.057 0.571 +XY3 HN2 HN2 H H 0 13.952 8.716 1.911 +XY3 H14 H14 H H 0 11.830 7.732 1.901 +XY3 H18 H18 H H 0 13.853 8.281 5.323 +XY3 H23 H23 H H 0 7.324 3.796 4.259 +XY3 H23A H23A H H 0 6.324 3.697 5.475 +XY3 H25 H25 H H 0 7.161 1.454 4.700 +XY3 H25A H25A H H 0 8.535 0.926 5.262 +XY3 HN5 HN5 H H 0 27.891 7.451 1.083 +XY3 HN5A HN5A H H 0 26.768 6.633 1.688 +XY3 H27 H27 H H 0 6.862 -0.240 6.310 +XY3 H27A H27A H H 0 6.126 1.099 6.734 +XY3 HO3 HO3 H H 0 7.299 0.278 8.388 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +XY3 N1 N[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<2>,1|C<4>} +XY3 N3 N[6](C[6]C[6]HH)2(CC[6a]HH){1|N<3>,4|H<1>} +XY3 C4 C(C[6a]C[6a]2)(CC[5a]) +XY3 C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC){1|H<1>,2|C<3>} +XY3 C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<3>,2|H<1>} +XY3 C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,2|C<3>} +XY3 C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +XY3 C10 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|C<4>,1|H<1>} +XY3 C13 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|C<4>,1|H<1>} +XY3 C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>} +XY3 C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CF3){1|C<3>,1|H<1>,1|N<3>} +XY3 C20 C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +XY3 C21 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +XY3 C22 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +XY3 C24 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +XY3 C26 C(N[5a]C[5a]2)(H)3 +XY3 C81 C(C[5a]N[5a]2)(NHH)(O) +XY3 O2 O(CC[5a]N) +XY3 N82 N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|H<1>} +XY3 C84 C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CNO){1|C<2>,1|H<1>} +XY3 C1 C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<3>,1|C<4>} +XY3 C2 C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CC){1|C<3>} +XY3 C3 C(C[5a]C[5a]N[5a])(CC[6a]) +XY3 C9 C[6a](C[6a]C[6a]H)2(CNO){1|C<2>,1|C<3>,1|H<1>} +XY3 C11 C(C[6a]C[6a]2)(H)3 +XY3 C12 C(C[6a]C[6a]2)(NC[6a]H)(O) +XY3 O1 O(CC[6a]N) +XY3 N2 N(C[6a]C[6a]2)(CC[6a]O)(H) +XY3 C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +XY3 C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CN[6]HH){1|C<3>,2|H<1>} +XY3 C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +XY3 C19 C(C[6a]C[6a]2)(F)3 +XY3 F1 F(CC[6a]FF) +XY3 F2 F(CC[6a]FF) +XY3 F3 F(CC[6a]FF) +XY3 C23 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +XY3 C25 C(N[6]C[6]2)(CHHO)(H)2 +XY3 N4 N[6](C[6]C[6]HH)2(CCHH){1|N<3>,4|H<1>} +XY3 N5 N(CC[5a]O)(H)2 +XY3 C27 C(CN[6]HH)(OH)(H)2 +XY3 O3 O(CCHH)(H) +XY3 H7 H(C[6a]C[6a]2) +XY3 H8 H(C[6a]C[6a]2) +XY3 H10 H(C[6a]C[6a]2) +XY3 H15 H(C[6a]C[6a]2) +XY3 H20 H(CC[6a]N[6]H) +XY3 H20A H(CC[6a]N[6]H) +XY3 H21 H(C[6]C[6]N[6]H) +XY3 H21A H(C[6]C[6]N[6]H) +XY3 H22 H(C[6]C[6]N[6]H) +XY3 H22A H(C[6]C[6]N[6]H) +XY3 H24 H(C[6]C[6]N[6]H) +XY3 H24A H(C[6]C[6]N[6]H) +XY3 H26 H(CN[5a]HH) +XY3 H26A H(CN[5a]HH) +XY3 H26B H(CN[5a]HH) +XY3 H1 H(C[5a]C[5a]N[5a]) +XY3 H11 H(CC[6a]HH) +XY3 H11A H(CC[6a]HH) +XY3 H11B H(CC[6a]HH) +XY3 HN2 H(NC[6a]C) +XY3 H14 H(C[6a]C[6a]2) +XY3 H18 H(C[6a]C[6a]2) +XY3 H23 H(C[6]C[6]N[6]H) +XY3 H23A H(C[6]C[6]N[6]H) +XY3 H25 H(CN[6]CH) +XY3 H25A H(CN[6]CH) +XY3 HN5 H(NCH) +XY3 HN5A H(NCH) +XY3 H27 H(CCHO) +XY3 H27A H(CCHO) +XY3 HO3 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -XY3 N1 C84 DOUBLE y 1.329 0.0100 1.329 0.0100 -XY3 N1 C1 SINGLE y 1.374 0.0104 1.374 0.0104 -XY3 N3 C21 SINGLE n 1.463 0.0100 1.463 0.0100 -XY3 N3 C24 SINGLE n 1.463 0.0100 1.463 0.0100 -XY3 N3 C20 SINGLE n 1.465 0.0100 1.465 0.0100 -XY3 C4 C5 SINGLE n 1.437 0.0100 1.437 0.0100 -XY3 C4 C3 TRIPLE n 1.196 0.0144 1.196 0.0144 -XY3 C5 C6 DOUBLE y 1.402 0.0119 1.402 0.0119 -XY3 C5 C10 SINGLE y 1.390 0.0116 1.390 0.0116 -XY3 C6 C11 SINGLE n 1.502 0.0188 1.502 0.0188 -XY3 C6 C7 SINGLE y 1.392 0.0100 1.392 0.0100 -XY3 C7 C8 DOUBLE y 1.383 0.0100 1.383 0.0100 -XY3 C8 C9 SINGLE y 1.389 0.0100 1.389 0.0100 -XY3 C10 C9 DOUBLE y 1.388 0.0100 1.388 0.0100 -XY3 C13 N2 SINGLE n 1.417 0.0100 1.417 0.0100 -XY3 C13 C14 SINGLE y 1.385 0.0100 1.385 0.0100 -XY3 C13 C18 DOUBLE y 1.386 0.0100 1.386 0.0100 -XY3 C15 C14 DOUBLE y 1.380 0.0100 1.380 0.0100 -XY3 C15 C16 SINGLE y 1.392 0.0100 1.392 0.0100 -XY3 C17 C18 SINGLE y 1.388 0.0100 1.388 0.0100 -XY3 C17 C16 DOUBLE y 1.403 0.0108 1.403 0.0108 -XY3 C17 C19 SINGLE n 1.495 0.0102 1.495 0.0102 -XY3 C20 C16 SINGLE n 1.509 0.0100 1.509 0.0100 -XY3 C21 C22 SINGLE n 1.509 0.0100 1.509 0.0100 -XY3 C22 N4 SINGLE n 1.469 0.0137 1.469 0.0137 -XY3 C24 C23 SINGLE n 1.509 0.0100 1.509 0.0100 -XY3 C26 N82 SINGLE n 1.457 0.0100 1.457 0.0100 -XY3 C81 O2 DOUBLE n 1.231 0.0100 1.231 0.0100 -XY3 C81 C84 SINGLE n 1.461 0.0170 1.461 0.0170 -XY3 C81 N5 SINGLE n 1.325 0.0100 1.325 0.0100 -XY3 N82 C84 SINGLE y 1.375 0.0129 1.375 0.0129 -XY3 N82 C2 SINGLE y 1.371 0.0118 1.371 0.0118 -XY3 C1 C2 DOUBLE y 1.371 0.0200 1.371 0.0200 -XY3 C2 C3 SINGLE n 1.421 0.0102 1.421 0.0102 -XY3 C9 C12 SINGLE n 1.496 0.0100 1.496 0.0100 -XY3 C12 N2 SINGLE n 1.351 0.0126 1.351 0.0126 -XY3 C12 O1 DOUBLE n 1.226 0.0100 1.226 0.0100 -XY3 C19 F1 SINGLE n 1.329 0.0183 1.329 0.0183 -XY3 C19 F2 SINGLE n 1.329 0.0183 1.329 0.0183 -XY3 C19 F3 SINGLE n 1.329 0.0183 1.329 0.0183 -XY3 C23 N4 SINGLE n 1.469 0.0137 1.469 0.0137 -XY3 C25 C27 SINGLE n 1.509 0.0178 1.509 0.0178 -XY3 C25 N4 SINGLE n 1.467 0.0100 1.467 0.0100 -XY3 C27 O3 SINGLE n 1.412 0.0124 1.412 0.0124 -XY3 C7 H7 SINGLE n 1.082 0.0130 0.943 0.0173 -XY3 C8 H8 SINGLE n 1.082 0.0130 0.941 0.0168 -XY3 C10 H10 SINGLE n 1.082 0.0130 0.948 0.0147 -XY3 C15 H15 SINGLE n 1.082 0.0130 0.943 0.0173 -XY3 C20 H20 SINGLE n 1.089 0.0100 0.982 0.0103 -XY3 C20 H20A SINGLE n 1.089 0.0100 0.982 0.0103 -XY3 C21 H21 SINGLE n 1.089 0.0100 0.978 0.0109 -XY3 C21 H21A SINGLE n 1.089 0.0100 0.978 0.0109 -XY3 C22 H22 SINGLE n 1.089 0.0100 0.978 0.0109 -XY3 C22 H22A SINGLE n 1.089 0.0100 0.978 0.0109 -XY3 C24 H24 SINGLE n 1.089 0.0100 0.978 0.0109 -XY3 C24 H24A SINGLE n 1.089 0.0100 0.978 0.0109 -XY3 C26 H26 SINGLE n 1.089 0.0100 0.969 0.0162 -XY3 C26 H26A SINGLE n 1.089 0.0100 0.969 0.0162 -XY3 C26 H26B SINGLE n 1.089 0.0100 0.969 0.0162 -XY3 C1 H1 SINGLE n 1.082 0.0130 0.943 0.0179 -XY3 C11 H11 SINGLE n 1.089 0.0100 0.971 0.0135 -XY3 C11 H11A SINGLE n 1.089 0.0100 0.971 0.0135 -XY3 C11 H11B SINGLE n 1.089 0.0100 0.971 0.0135 -XY3 N2 HN2 SINGLE n 1.016 0.0100 0.876 0.0200 -XY3 C14 H14 SINGLE n 1.082 0.0130 0.942 0.0183 -XY3 C18 H18 SINGLE n 1.082 0.0130 0.942 0.0139 -XY3 C23 H23 SINGLE n 1.089 0.0100 0.978 0.0109 -XY3 C23 H23A SINGLE n 1.089 0.0100 0.978 0.0109 -XY3 C25 H25 SINGLE n 1.089 0.0100 0.977 0.0152 -XY3 C25 H25A SINGLE n 1.089 0.0100 0.977 0.0152 -XY3 N5 HN5 SINGLE n 1.016 0.0100 0.884 0.0200 -XY3 N5 HN5A SINGLE n 1.016 0.0100 0.884 0.0200 -XY3 C27 H27 SINGLE n 1.089 0.0100 0.978 0.0200 -XY3 C27 H27A SINGLE n 1.089 0.0100 0.978 0.0200 -XY3 O3 HO3 SINGLE n 0.970 0.0120 0.846 0.0200 +XY3 N1 C84 DOUBLE y 1.329 0.0100 1.329 0.0100 +XY3 N1 C1 SINGLE y 1.369 0.0110 1.369 0.0110 +XY3 N3 C21 SINGLE n 1.464 0.0100 1.464 0.0100 +XY3 N3 C24 SINGLE n 1.464 0.0100 1.464 0.0100 +XY3 N3 C20 SINGLE n 1.469 0.0100 1.469 0.0100 +XY3 C4 C5 SINGLE n 1.435 0.0100 1.435 0.0100 +XY3 C4 C3 TRIPLE n 1.198 0.0100 1.198 0.0100 +XY3 C5 C6 DOUBLE y 1.403 0.0100 1.403 0.0100 +XY3 C5 C10 SINGLE y 1.391 0.0135 1.391 0.0135 +XY3 C6 C11 SINGLE n 1.502 0.0186 1.502 0.0186 +XY3 C6 C7 SINGLE y 1.388 0.0113 1.388 0.0113 +XY3 C7 C8 DOUBLE y 1.383 0.0103 1.383 0.0103 +XY3 C8 C9 SINGLE y 1.389 0.0100 1.389 0.0100 +XY3 C10 C9 DOUBLE y 1.390 0.0100 1.390 0.0100 +XY3 C13 N2 SINGLE n 1.417 0.0100 1.417 0.0100 +XY3 C13 C14 SINGLE y 1.385 0.0100 1.385 0.0100 +XY3 C13 C18 DOUBLE y 1.386 0.0100 1.386 0.0100 +XY3 C15 C14 DOUBLE y 1.380 0.0100 1.380 0.0100 +XY3 C15 C16 SINGLE y 1.394 0.0100 1.394 0.0100 +XY3 C17 C18 SINGLE y 1.388 0.0100 1.388 0.0100 +XY3 C17 C16 DOUBLE y 1.401 0.0100 1.401 0.0100 +XY3 C17 C19 SINGLE n 1.491 0.0107 1.491 0.0107 +XY3 C20 C16 SINGLE n 1.507 0.0160 1.507 0.0160 +XY3 C21 C22 SINGLE n 1.509 0.0132 1.509 0.0132 +XY3 C22 N4 SINGLE n 1.468 0.0110 1.468 0.0110 +XY3 C24 C23 SINGLE n 1.509 0.0132 1.509 0.0132 +XY3 C26 N82 SINGLE n 1.457 0.0102 1.457 0.0102 +XY3 C81 O2 DOUBLE n 1.240 0.0100 1.240 0.0100 +XY3 C81 C84 SINGLE n 1.470 0.0172 1.470 0.0172 +XY3 C81 N5 SINGLE n 1.322 0.0100 1.322 0.0100 +XY3 N82 C84 SINGLE y 1.367 0.0100 1.367 0.0100 +XY3 N82 C2 SINGLE y 1.384 0.0131 1.384 0.0131 +XY3 C1 C2 DOUBLE y 1.361 0.0187 1.361 0.0187 +XY3 C2 C3 SINGLE n 1.423 0.0111 1.423 0.0111 +XY3 C9 C12 SINGLE n 1.497 0.0100 1.497 0.0100 +XY3 C12 N2 SINGLE n 1.353 0.0118 1.353 0.0118 +XY3 C12 O1 DOUBLE n 1.226 0.0100 1.226 0.0100 +XY3 C19 F1 SINGLE n 1.323 0.0200 1.323 0.0200 +XY3 C19 F2 SINGLE n 1.323 0.0200 1.323 0.0200 +XY3 C19 F3 SINGLE n 1.323 0.0200 1.323 0.0200 +XY3 C23 N4 SINGLE n 1.468 0.0110 1.468 0.0110 +XY3 C25 C27 SINGLE n 1.510 0.0165 1.510 0.0165 +XY3 C25 N4 SINGLE n 1.471 0.0100 1.471 0.0100 +XY3 C27 O3 SINGLE n 1.418 0.0127 1.418 0.0127 +XY3 C7 H7 SINGLE n 1.085 0.0150 0.944 0.0143 +XY3 C8 H8 SINGLE n 1.085 0.0150 0.942 0.0169 +XY3 C10 H10 SINGLE n 1.085 0.0150 0.947 0.0149 +XY3 C15 H15 SINGLE n 1.085 0.0150 0.944 0.0143 +XY3 C20 H20 SINGLE n 1.092 0.0100 0.982 0.0141 +XY3 C20 H20A SINGLE n 1.092 0.0100 0.982 0.0141 +XY3 C21 H21 SINGLE n 1.092 0.0100 0.975 0.0100 +XY3 C21 H21A SINGLE n 1.092 0.0100 0.975 0.0100 +XY3 C22 H22 SINGLE n 1.092 0.0100 0.975 0.0100 +XY3 C22 H22A SINGLE n 1.092 0.0100 0.975 0.0100 +XY3 C24 H24 SINGLE n 1.092 0.0100 0.975 0.0100 +XY3 C24 H24A SINGLE n 1.092 0.0100 0.975 0.0100 +XY3 C26 H26 SINGLE n 1.092 0.0100 0.972 0.0165 +XY3 C26 H26A SINGLE n 1.092 0.0100 0.972 0.0165 +XY3 C26 H26B SINGLE n 1.092 0.0100 0.972 0.0165 +XY3 C1 H1 SINGLE n 1.085 0.0150 0.946 0.0200 +XY3 C11 H11 SINGLE n 1.092 0.0100 0.972 0.0144 +XY3 C11 H11A SINGLE n 1.092 0.0100 0.972 0.0144 +XY3 C11 H11B SINGLE n 1.092 0.0100 0.972 0.0144 +XY3 N2 HN2 SINGLE n 1.013 0.0120 0.873 0.0200 +XY3 C14 H14 SINGLE n 1.085 0.0150 0.942 0.0183 +XY3 C18 H18 SINGLE n 1.085 0.0150 0.941 0.0133 +XY3 C23 H23 SINGLE n 1.092 0.0100 0.975 0.0100 +XY3 C23 H23A SINGLE n 1.092 0.0100 0.975 0.0100 +XY3 C25 H25 SINGLE n 1.092 0.0100 0.978 0.0107 +XY3 C25 H25A SINGLE n 1.092 0.0100 0.978 0.0107 +XY3 N5 HN5 SINGLE n 1.013 0.0120 0.874 0.0200 +XY3 N5 HN5A SINGLE n 1.013 0.0120 0.874 0.0200 +XY3 C27 H27 SINGLE n 1.092 0.0100 0.980 0.0132 +XY3 C27 H27A SINGLE n 1.092 0.0100 0.980 0.0132 +XY3 O3 HO3 SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -185,136 +263,137 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -XY3 C84 N1 C1 106.031 1.50 -XY3 C21 N3 C24 109.260 1.50 -XY3 C21 N3 C20 111.092 1.50 -XY3 C24 N3 C20 111.092 1.50 -XY3 C5 C4 C3 176.888 1.50 -XY3 C4 C5 C6 119.868 2.09 -XY3 C4 C5 C10 120.284 1.50 -XY3 C6 C5 C10 119.848 1.50 -XY3 C5 C6 C11 121.380 1.50 -XY3 C5 C6 C7 118.579 1.50 -XY3 C11 C6 C7 120.041 1.50 -XY3 C6 C7 C8 121.543 1.50 -XY3 C6 C7 H7 119.016 1.50 -XY3 C8 C7 H7 119.441 1.50 -XY3 C7 C8 C9 120.527 1.50 -XY3 C7 C8 H8 119.639 1.50 -XY3 C9 C8 H8 119.833 1.50 -XY3 C5 C10 C9 120.093 1.50 -XY3 C5 C10 H10 119.578 1.50 -XY3 C9 C10 H10 120.329 1.50 -XY3 N2 C13 C14 120.224 2.93 -XY3 N2 C13 C18 120.083 2.89 -XY3 C14 C13 C18 119.692 1.50 -XY3 C14 C15 C16 121.047 1.50 -XY3 C14 C15 H15 119.704 1.50 -XY3 C16 C15 H15 119.250 1.50 -XY3 C18 C17 C16 119.202 1.50 -XY3 C18 C17 C19 119.584 1.50 -XY3 C16 C17 C19 121.213 1.95 -XY3 N3 C20 C16 113.178 1.54 -XY3 N3 C20 H20 108.958 1.50 -XY3 N3 C20 H20A 108.958 1.50 -XY3 C16 C20 H20 108.847 1.50 -XY3 C16 C20 H20A 108.847 1.50 -XY3 H20 C20 H20A 107.841 1.50 -XY3 N3 C21 C22 110.702 1.50 -XY3 N3 C21 H21 109.507 1.50 -XY3 N3 C21 H21A 109.507 1.50 -XY3 C22 C21 H21 109.532 1.50 -XY3 C22 C21 H21A 109.532 1.50 -XY3 H21 C21 H21A 108.187 1.50 -XY3 C21 C22 N4 110.891 1.50 -XY3 C21 C22 H22 109.532 1.50 -XY3 C21 C22 H22A 109.532 1.50 -XY3 N4 C22 H22 109.491 1.50 -XY3 N4 C22 H22A 109.491 1.50 -XY3 H22 C22 H22A 108.187 1.50 -XY3 N3 C24 C23 110.702 1.50 -XY3 N3 C24 H24 109.507 1.50 -XY3 N3 C24 H24A 109.507 1.50 -XY3 C23 C24 H24 109.532 1.50 -XY3 C23 C24 H24A 109.532 1.50 -XY3 H24 C24 H24A 108.187 1.50 -XY3 N82 C26 H26 109.484 1.50 -XY3 N82 C26 H26A 109.484 1.50 -XY3 N82 C26 H26B 109.484 1.50 -XY3 H26 C26 H26A 109.448 1.52 -XY3 H26 C26 H26B 109.448 1.52 -XY3 H26A C26 H26B 109.448 1.52 -XY3 O2 C81 C84 121.153 1.50 -XY3 O2 C81 N5 122.640 1.50 -XY3 C84 C81 N5 116.206 1.62 -XY3 C26 N82 C84 127.036 1.50 -XY3 C26 N82 C2 125.303 3.00 -XY3 C84 N82 C2 107.660 2.04 -XY3 N1 C84 C81 126.024 1.50 -XY3 N1 C84 N82 110.056 1.50 -XY3 C81 C84 N82 123.920 1.50 -XY3 N1 C1 C2 108.862 1.50 -XY3 N1 C1 H1 124.788 1.50 -XY3 C2 C1 H1 126.350 2.15 -XY3 N82 C2 C1 107.391 2.30 -XY3 N82 C2 C3 123.971 1.50 -XY3 C1 C2 C3 128.638 2.48 -XY3 C4 C3 C2 177.524 1.50 -XY3 C8 C9 C10 119.410 1.50 -XY3 C8 C9 C12 120.201 2.90 -XY3 C10 C9 C12 120.389 2.69 -XY3 C6 C11 H11 109.545 1.50 -XY3 C6 C11 H11A 109.545 1.50 -XY3 C6 C11 H11B 109.545 1.50 -XY3 H11 C11 H11A 109.348 1.50 -XY3 H11 C11 H11B 109.348 1.50 -XY3 H11A C11 H11B 109.348 1.50 -XY3 C9 C12 N2 115.948 1.50 -XY3 C9 C12 O1 120.916 1.50 -XY3 N2 C12 O1 123.137 1.50 -XY3 C13 N2 C12 126.750 1.50 -XY3 C13 N2 HN2 116.164 1.66 -XY3 C12 N2 HN2 117.086 2.38 -XY3 C13 C14 C15 120.188 1.50 -XY3 C13 C14 H14 119.806 1.50 -XY3 C15 C14 H14 120.006 1.50 -XY3 C15 C16 C17 119.202 1.50 -XY3 C15 C16 C20 120.951 1.50 -XY3 C17 C16 C20 119.847 1.50 -XY3 C13 C18 C17 120.668 1.50 -XY3 C13 C18 H18 119.911 1.50 -XY3 C17 C18 H18 119.420 1.50 -XY3 C17 C19 F1 112.758 1.50 -XY3 C17 C19 F2 112.758 1.50 -XY3 C17 C19 F3 112.758 1.50 -XY3 F1 C19 F2 105.974 1.50 -XY3 F1 C19 F3 105.974 1.50 -XY3 F2 C19 F3 105.974 1.50 -XY3 C24 C23 N4 110.891 1.50 -XY3 C24 C23 H23 109.532 1.50 -XY3 C24 C23 H23A 109.532 1.50 -XY3 N4 C23 H23 109.491 1.50 -XY3 N4 C23 H23A 109.491 1.50 -XY3 H23 C23 H23A 108.187 1.50 -XY3 C27 C25 N4 114.643 1.61 -XY3 C27 C25 H25 108.992 1.50 -XY3 C27 C25 H25A 108.992 1.50 -XY3 N4 C25 H25 108.784 1.50 -XY3 N4 C25 H25A 108.784 1.50 -XY3 H25 C25 H25A 107.745 1.50 -XY3 C22 N4 C23 108.582 1.50 -XY3 C22 N4 C25 110.993 1.77 -XY3 C23 N4 C25 110.993 1.77 -XY3 C81 N5 HN5 119.549 1.50 -XY3 C81 N5 HN5A 119.549 1.50 -XY3 HN5 N5 HN5A 120.902 3.00 -XY3 C25 C27 O3 111.219 2.30 -XY3 C25 C27 H27 109.353 1.50 -XY3 C25 C27 H27A 109.353 1.50 -XY3 O3 C27 H27 109.427 1.50 -XY3 O3 C27 H27A 109.427 1.50 -XY3 H27 C27 H27A 108.203 1.50 -XY3 C27 O3 HO3 108.643 2.83 +XY3 C84 N1 C1 105.625 1.50 +XY3 C21 N3 C24 109.085 1.50 +XY3 C21 N3 C20 111.070 1.50 +XY3 C24 N3 C20 111.070 1.50 +XY3 C5 C4 C3 180.000 3.00 +XY3 C4 C5 C6 119.853 2.45 +XY3 C4 C5 C10 120.168 1.67 +XY3 C6 C5 C10 119.979 1.50 +XY3 C5 C6 C11 121.607 1.50 +XY3 C5 C6 C7 118.195 1.50 +XY3 C11 C6 C7 120.198 1.50 +XY3 C6 C7 C8 121.470 1.50 +XY3 C6 C7 H7 119.065 1.50 +XY3 C8 C7 H7 119.465 1.50 +XY3 C7 C8 C9 120.496 1.50 +XY3 C7 C8 H8 119.659 1.50 +XY3 C9 C8 H8 119.845 1.50 +XY3 C5 C10 C9 120.493 1.50 +XY3 C5 C10 H10 119.464 1.50 +XY3 C9 C10 H10 120.043 1.50 +XY3 N2 C13 C14 120.363 3.00 +XY3 N2 C13 C18 119.818 3.00 +XY3 C14 C13 C18 119.819 1.50 +XY3 C14 C15 C16 121.109 1.50 +XY3 C14 C15 H15 119.509 1.50 +XY3 C16 C15 H15 119.382 1.50 +XY3 C18 C17 C16 119.284 1.50 +XY3 C18 C17 C19 119.359 1.50 +XY3 C16 C17 C19 121.357 2.41 +XY3 N3 C20 C16 113.350 1.50 +XY3 N3 C20 H20 108.907 1.50 +XY3 N3 C20 H20A 108.907 1.50 +XY3 C16 C20 H20 108.870 1.50 +XY3 C16 C20 H20A 108.870 1.50 +XY3 H20 C20 H20A 107.874 3.00 +XY3 N3 C21 C22 110.540 1.50 +XY3 N3 C21 H21 109.495 1.50 +XY3 N3 C21 H21A 109.495 1.50 +XY3 C22 C21 H21 109.518 1.50 +XY3 C22 C21 H21A 109.518 1.50 +XY3 H21 C21 H21A 108.210 1.50 +XY3 C21 C22 N4 110.921 1.50 +XY3 C21 C22 H22 109.518 1.50 +XY3 C21 C22 H22A 109.518 1.50 +XY3 N4 C22 H22 109.441 1.50 +XY3 N4 C22 H22A 109.441 1.50 +XY3 H22 C22 H22A 108.210 1.50 +XY3 N3 C24 C23 110.540 1.50 +XY3 N3 C24 H24 109.495 1.50 +XY3 N3 C24 H24A 109.495 1.50 +XY3 C23 C24 H24 109.518 1.50 +XY3 C23 C24 H24A 109.518 1.50 +XY3 H24 C24 H24A 108.210 1.50 +XY3 N82 C26 H26 109.469 1.50 +XY3 N82 C26 H26A 109.469 1.50 +XY3 N82 C26 H26B 109.469 1.50 +XY3 H26 C26 H26A 109.457 2.81 +XY3 H26 C26 H26B 109.457 2.81 +XY3 H26A C26 H26B 109.457 2.81 +XY3 O2 C81 C84 120.397 1.50 +XY3 O2 C81 N5 123.736 1.50 +XY3 C84 C81 N5 115.868 2.68 +XY3 C26 N82 C84 127.346 1.50 +XY3 C26 N82 C2 125.009 1.50 +XY3 C84 N82 C2 107.645 3.00 +XY3 N1 C84 C81 125.982 1.50 +XY3 N1 C84 N82 109.962 1.50 +XY3 C81 C84 N82 124.055 1.50 +XY3 N1 C1 C2 109.409 3.00 +XY3 N1 C1 H1 125.605 1.50 +XY3 C2 C1 H1 124.986 3.00 +XY3 N82 C2 C1 107.358 3.00 +XY3 N82 C2 C3 124.713 3.00 +XY3 C1 C2 C3 127.928 3.00 +XY3 C4 C3 C2 180.000 3.00 +XY3 C8 C9 C10 119.368 1.50 +XY3 C8 C9 C12 120.080 3.00 +XY3 C10 C9 C12 120.552 3.00 +XY3 C6 C11 H11 109.560 1.50 +XY3 C6 C11 H11A 109.560 1.50 +XY3 C6 C11 H11B 109.560 1.50 +XY3 H11 C11 H11A 109.334 1.91 +XY3 H11 C11 H11B 109.334 1.91 +XY3 H11A C11 H11B 109.334 1.91 +XY3 C9 C12 N2 115.847 1.50 +XY3 C9 C12 O1 120.994 1.50 +XY3 N2 C12 O1 123.159 1.50 +XY3 C13 N2 C12 126.678 2.34 +XY3 C13 N2 HN2 116.264 3.00 +XY3 C12 N2 HN2 117.058 3.00 +XY3 C13 C14 C15 120.318 1.50 +XY3 C13 C14 H14 119.730 1.50 +XY3 C15 C14 H14 119.953 1.50 +XY3 C15 C16 C17 119.284 1.50 +XY3 C15 C16 C20 120.692 1.50 +XY3 C17 C16 C20 120.024 1.50 +XY3 C13 C18 C17 120.186 1.50 +XY3 C13 C18 H18 119.748 1.50 +XY3 C17 C18 H18 120.066 1.50 +XY3 C17 C19 F1 112.688 1.50 +XY3 C17 C19 F2 112.688 1.50 +XY3 C17 C19 F3 112.688 1.50 +XY3 F1 C19 F2 105.767 3.00 +XY3 F1 C19 F3 105.767 3.00 +XY3 F2 C19 F3 105.767 3.00 +XY3 C24 C23 N4 110.921 1.50 +XY3 C24 C23 H23 109.518 1.50 +XY3 C24 C23 H23A 109.518 1.50 +XY3 N4 C23 H23 109.441 1.50 +XY3 N4 C23 H23A 109.441 1.50 +XY3 H23 C23 H23A 108.210 1.50 +XY3 C27 C25 N4 114.503 3.00 +XY3 C27 C25 H25 109.060 1.50 +XY3 C27 C25 H25A 109.060 1.50 +XY3 N4 C25 H25 108.706 1.50 +XY3 N4 C25 H25A 108.706 1.50 +XY3 H25 C25 H25A 107.982 1.50 +XY3 C22 N4 C23 108.598 1.50 +XY3 C22 N4 C25 110.979 2.04 +XY3 C23 N4 C25 110.979 2.04 +XY3 C81 N5 HN5 119.833 1.50 +XY3 C81 N5 HN5A 119.833 1.50 +XY3 HN5 N5 HN5A 120.333 3.00 +XY3 C25 C27 O3 111.367 3.00 +XY3 C25 C27 H27 109.327 1.50 +XY3 C25 C27 H27A 109.327 1.50 +XY3 O3 C27 H27 109.517 1.50 +XY3 O3 C27 H27A 109.517 1.50 +XY3 H27 C27 H27A 108.118 1.50 +XY3 C27 O3 HO3 108.433 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -325,45 +404,43 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -XY3 const_42 C81 C84 N1 C1 180.000 10.0 2 -XY3 const_55 C2 C1 N1 C84 0.000 10.0 2 -XY3 const_36 C20 C16 C17 C19 0.000 10.0 2 -XY3 const_39 C19 C17 C18 C13 180.000 10.0 2 -XY3 sp2_sp3_7 C18 C17 C19 F1 150.000 10.0 6 -XY3 sp2_sp3_14 C15 C16 C20 N3 -90.000 10.0 6 -XY3 sp3_sp3_7 N3 C21 C22 N4 -60.000 10.0 3 -XY3 sp3_sp3_17 C21 C22 N4 C25 180.000 10.0 3 -XY3 sp3_sp3_28 N4 C23 C24 N3 60.000 10.0 3 -XY3 sp2_sp3_19 C84 N82 C26 H26 150.000 10.0 6 -XY3 sp2_sp2_8 O2 C81 C84 N1 180.000 5.0 2 -XY3 sp2_sp2_11 O2 C81 N5 HN5 0.000 5.0 2 -XY3 const_46 C81 C84 N82 C26 0.000 10.0 2 -XY3 const_50 C3 C2 N82 C26 0.000 10.0 2 -XY3 sp3_sp3_44 C16 C20 N3 C21 -60.000 10.0 3 -XY3 sp3_sp3_2 C22 C21 N3 C20 180.000 10.0 3 -XY3 sp3_sp3_38 C23 C24 N3 C20 -60.000 10.0 3 -XY3 const_52 N1 C1 C2 C3 180.000 10.0 2 -XY3 other_tor_4 C4 C3 C2 N82 90.000 10.0 1 -XY3 sp2_sp2_13 N2 C12 C9 C8 180.000 5.0 2 -XY3 sp2_sp2_19 O1 C12 N2 C13 0.000 5.0 2 -XY3 other_tor_3 C2 C3 C4 C5 180.000 10.0 1 -XY3 other_tor_1 C3 C4 C5 C6 90.000 10.0 1 -XY3 sp3_sp3_23 C24 C23 N4 C25 60.000 10.0 3 -XY3 sp3_sp3_59 C27 C25 N4 C22 -60.000 10.0 3 -XY3 sp3_sp3_49 N4 C25 C27 O3 180.000 10.0 3 -XY3 sp3_sp3_64 C25 C27 O3 HO3 180.000 10.0 3 -XY3 const_sp2_sp2_4 C4 C5 C6 C11 0.000 5.0 2 -XY3 const_58 C9 C10 C5 C4 180.000 10.0 2 -XY3 sp2_sp3_1 C5 C6 C11 H11 150.000 10.0 6 -XY3 const_sp2_sp2_7 C11 C6 C7 C8 180.000 5.0 2 -XY3 const_sp2_sp2_9 C6 C7 C8 C9 0.000 5.0 2 -XY3 const_14 C7 C8 C9 C12 180.000 10.0 2 -XY3 const_18 C5 C10 C9 C12 180.000 10.0 2 -XY3 sp2_sp2_1 C14 C13 N2 C12 180.000 5.0 2 -XY3 const_23 N2 C13 C14 C15 180.000 10.0 2 -XY3 const_63 N2 C13 C18 C17 180.000 10.0 2 -XY3 const_25 C13 C14 C15 C16 0.000 10.0 2 -XY3 const_30 C14 C15 C16 C20 180.000 10.0 2 +XY3 const_0 C81 C84 N1 C1 180.000 0.0 1 +XY3 const_1 C2 C1 N1 C84 0.000 0.0 1 +XY3 const_2 C20 C16 C17 C19 0.000 0.0 1 +XY3 const_3 C19 C17 C18 C13 180.000 0.0 1 +XY3 sp2_sp3_1 C18 C17 C19 F1 150.000 20.0 6 +XY3 sp2_sp3_2 C15 C16 C20 N3 -90.000 20.0 6 +XY3 sp3_sp3_1 N3 C21 C22 N4 -60.000 10.0 3 +XY3 sp3_sp3_2 C21 C22 N4 C25 180.000 10.0 3 +XY3 sp3_sp3_3 N4 C23 C24 N3 60.000 10.0 3 +XY3 sp2_sp3_3 C84 N82 C26 H26 150.000 20.0 6 +XY3 sp2_sp2_1 O2 C81 C84 N1 180.000 5.0 2 +XY3 sp2_sp2_2 O2 C81 N5 HN5 0.000 5.0 2 +XY3 const_4 C81 C84 N82 C26 0.000 0.0 1 +XY3 const_5 C3 C2 N82 C26 0.000 0.0 1 +XY3 sp3_sp3_4 C16 C20 N3 C21 -60.000 10.0 3 +XY3 sp3_sp3_5 C22 C21 N3 C20 180.000 10.0 3 +XY3 sp3_sp3_6 C23 C24 N3 C20 -60.000 10.0 3 +XY3 const_6 N1 C1 C2 C3 180.000 0.0 1 +XY3 sp2_sp2_3 N2 C12 C9 C8 180.000 5.0 2 +XY3 sp2_sp2_4 O1 C12 N2 C13 0.000 5.0 2 +XY3 sp3_sp3_7 C24 C23 N4 C25 60.000 10.0 3 +XY3 sp3_sp3_8 C27 C25 N4 C22 -60.000 10.0 3 +XY3 sp3_sp3_9 N4 C25 C27 O3 180.000 10.0 3 +XY3 sp3_sp3_10 C25 C27 O3 HO3 180.000 10.0 3 +XY3 const_7 C4 C5 C6 C11 0.000 0.0 1 +XY3 const_8 C9 C10 C5 C4 180.000 0.0 1 +XY3 sp2_sp3_4 C5 C6 C11 H11 150.000 20.0 6 +XY3 const_9 C11 C6 C7 C8 180.000 0.0 1 +XY3 const_10 C6 C7 C8 C9 0.000 0.0 1 +XY3 const_11 C7 C8 C9 C12 180.000 0.0 1 +XY3 const_12 C5 C10 C9 C12 180.000 0.0 1 +XY3 sp2_sp2_5 C14 C13 N2 C12 180.000 5.0 2 +XY3 const_13 N2 C13 C14 C15 180.000 0.0 1 +XY3 const_14 N2 C13 C18 C17 180.000 0.0 1 +XY3 const_15 C13 C14 C15 C16 0.000 0.0 1 +XY3 const_16 C14 C15 C16 C20 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -372,82 +449,114 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -XY3 chir_1 N3 C21 C24 C20 both -XY3 chir_2 C19 F1 F2 F3 both -XY3 chir_3 N4 C25 C22 C23 both +XY3 chir_1 N3 C21 C24 C20 both +XY3 chir_2 C19 F1 F2 F3 both +XY3 chir_3 N4 C25 C22 C23 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -XY3 plan-1 C1 0.020 -XY3 plan-1 C2 0.020 -XY3 plan-1 C26 0.020 -XY3 plan-1 C3 0.020 -XY3 plan-1 C81 0.020 -XY3 plan-1 C84 0.020 -XY3 plan-1 H1 0.020 -XY3 plan-1 N1 0.020 -XY3 plan-1 N82 0.020 -XY3 plan-2 C13 0.020 -XY3 plan-2 C14 0.020 -XY3 plan-2 C15 0.020 -XY3 plan-2 C16 0.020 -XY3 plan-2 C17 0.020 -XY3 plan-2 C18 0.020 -XY3 plan-2 C19 0.020 -XY3 plan-2 C20 0.020 -XY3 plan-2 H14 0.020 -XY3 plan-2 H15 0.020 -XY3 plan-2 H18 0.020 -XY3 plan-2 N2 0.020 -XY3 plan-3 C10 0.020 -XY3 plan-3 C11 0.020 -XY3 plan-3 C12 0.020 -XY3 plan-3 C4 0.020 -XY3 plan-3 C5 0.020 -XY3 plan-3 C6 0.020 -XY3 plan-3 C7 0.020 -XY3 plan-3 C8 0.020 -XY3 plan-3 C9 0.020 -XY3 plan-3 H10 0.020 -XY3 plan-3 H7 0.020 -XY3 plan-3 H8 0.020 -XY3 plan-4 C81 0.020 -XY3 plan-4 C84 0.020 -XY3 plan-4 N5 0.020 -XY3 plan-4 O2 0.020 -XY3 plan-5 C12 0.020 -XY3 plan-5 C9 0.020 -XY3 plan-5 N2 0.020 -XY3 plan-5 O1 0.020 -XY3 plan-6 C12 0.020 -XY3 plan-6 C13 0.020 -XY3 plan-6 HN2 0.020 -XY3 plan-6 N2 0.020 -XY3 plan-7 C81 0.020 -XY3 plan-7 HN5 0.020 -XY3 plan-7 HN5A 0.020 -XY3 plan-7 N5 0.020 +XY3 plan-1 C1 0.020 +XY3 plan-1 C2 0.020 +XY3 plan-1 C26 0.020 +XY3 plan-1 C3 0.020 +XY3 plan-1 C81 0.020 +XY3 plan-1 C84 0.020 +XY3 plan-1 H1 0.020 +XY3 plan-1 N1 0.020 +XY3 plan-1 N82 0.020 +XY3 plan-2 C13 0.020 +XY3 plan-2 C14 0.020 +XY3 plan-2 C15 0.020 +XY3 plan-2 C16 0.020 +XY3 plan-2 C17 0.020 +XY3 plan-2 C18 0.020 +XY3 plan-2 C19 0.020 +XY3 plan-2 C20 0.020 +XY3 plan-2 H14 0.020 +XY3 plan-2 H15 0.020 +XY3 plan-2 H18 0.020 +XY3 plan-2 N2 0.020 +XY3 plan-3 C10 0.020 +XY3 plan-3 C11 0.020 +XY3 plan-3 C12 0.020 +XY3 plan-3 C4 0.020 +XY3 plan-3 C5 0.020 +XY3 plan-3 C6 0.020 +XY3 plan-3 C7 0.020 +XY3 plan-3 C8 0.020 +XY3 plan-3 C9 0.020 +XY3 plan-3 H10 0.020 +XY3 plan-3 H7 0.020 +XY3 plan-3 H8 0.020 +XY3 plan-4 C81 0.020 +XY3 plan-4 C84 0.020 +XY3 plan-4 N5 0.020 +XY3 plan-4 O2 0.020 +XY3 plan-5 C12 0.020 +XY3 plan-5 C9 0.020 +XY3 plan-5 N2 0.020 +XY3 plan-5 O1 0.020 +XY3 plan-6 C12 0.020 +XY3 plan-6 C13 0.020 +XY3 plan-6 HN2 0.020 +XY3 plan-6 N2 0.020 +XY3 plan-7 C81 0.020 +XY3 plan-7 HN5 0.020 +XY3 plan-7 HN5A 0.020 +XY3 plan-7 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +XY3 ring-1 N1 YES +XY3 ring-1 N82 YES +XY3 ring-1 C84 YES +XY3 ring-1 C1 YES +XY3 ring-1 C2 YES +XY3 ring-2 C13 YES +XY3 ring-2 C15 YES +XY3 ring-2 C17 YES +XY3 ring-2 C14 YES +XY3 ring-2 C16 YES +XY3 ring-2 C18 YES +XY3 ring-3 N3 NO +XY3 ring-3 C21 NO +XY3 ring-3 C22 NO +XY3 ring-3 C24 NO +XY3 ring-3 C23 NO +XY3 ring-3 N4 NO +XY3 ring-4 C5 YES +XY3 ring-4 C6 YES +XY3 ring-4 C7 YES +XY3 ring-4 C8 YES +XY3 ring-4 C10 YES +XY3 ring-4 C9 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -XY3 SMILES ACDLabs 12.01 O=C(N)c4ncc(C#Cc1c(ccc(c1)C(=O)Nc2ccc(c(c2)C(F)(F)F)CN3CCN(CCO)CC3)C)n4C -XY3 SMILES_CANONICAL CACTVS 3.370 Cn1c(cnc1C(N)=O)C#Cc2cc(ccc2C)C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(c3)C(F)(F)F -XY3 SMILES CACTVS 3.370 Cn1c(cnc1C(N)=O)C#Cc2cc(ccc2C)C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(c3)C(F)(F)F -XY3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 Cc1ccc(cc1C#Cc2cnc(n2C)C(=O)N)C(=O)Nc3ccc(c(c3)C(F)(F)F)CN4CCN(CC4)CCO -XY3 SMILES "OpenEye OEToolkits" 1.7.0 Cc1ccc(cc1C#Cc2cnc(n2C)C(=O)N)C(=O)Nc3ccc(c(c3)C(F)(F)F)CN4CCN(CC4)CCO -XY3 InChI InChI 1.03 InChI=1S/C29H31F3N6O3/c1-19-3-4-21(15-20(19)6-8-24-17-34-27(26(33)40)36(24)2)28(41)35-23-7-5-22(25(16-23)29(30,31)32)18-38-11-9-37(10-12-38)13-14-39/h3-5,7,15-17,39H,9-14,18H2,1-2H3,(H2,33,40)(H,35,41) -XY3 InChIKey InChI 1.03 GOLRXYBFRBKBAG-UHFFFAOYSA-N +XY3 SMILES ACDLabs 12.01 "O=C(N)c4ncc(C#Cc1c(ccc(c1)C(=O)Nc2ccc(c(c2)C(F)(F)F)CN3CCN(CCO)CC3)C)n4C" +XY3 SMILES_CANONICAL CACTVS 3.370 "Cn1c(cnc1C(N)=O)C#Cc2cc(ccc2C)C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(c3)C(F)(F)F" +XY3 SMILES CACTVS 3.370 "Cn1c(cnc1C(N)=O)C#Cc2cc(ccc2C)C(=O)Nc3ccc(CN4CCN(CCO)CC4)c(c3)C(F)(F)F" +XY3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1ccc(cc1C#Cc2cnc(n2C)C(=O)N)C(=O)Nc3ccc(c(c3)C(F)(F)F)CN4CCN(CC4)CCO" +XY3 SMILES "OpenEye OEToolkits" 1.7.0 "Cc1ccc(cc1C#Cc2cnc(n2C)C(=O)N)C(=O)Nc3ccc(c(c3)C(F)(F)F)CN4CCN(CC4)CCO" +XY3 InChI InChI 1.03 "InChI=1S/C29H31F3N6O3/c1-19-3-4-21(15-20(19)6-8-24-17-34-27(26(33)40)36(24)2)28(41)35-23-7-5-22(25(16-23)29(30,31)32)18-38-11-9-37(10-12-38)13-14-39/h3-5,7,15-17,39H,9-14,18H2,1-2H3,(H2,33,40)(H,35,41)" +XY3 InChIKey InChI 1.03 GOLRXYBFRBKBAG-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -XY3 acedrg 243 "dictionary generator" -XY3 acedrg_database 11 "data source" -XY3 rdkit 2017.03.2 "Chemoinformatics tool" -XY3 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +XY3 acedrg 326 "dictionary generator" +XY3 acedrg_database 12 "data source" +XY3 rdkit 2023.03.3 "Chemoinformatics tool" +XY3 servalcat 0.4.120 'optimization tool' diff --git a/x/XZN.cif b/x/XZN.cif index 8805aa194..266ce582f 100644 --- a/x/XZN.cif +++ b/x/XZN.cif @@ -7,162 +7,233 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -XZN XZN 4-[(3,5-DICHLORO-4-METHOXYPHENYL)AMINO]-6-METHOXY-7-[3-(4-METHYLPIPERAZIN-1-YL)PROPOXY]QUINOLINE-3-CARBONITRILE NON-POLYMER 65 36 . +XZN XZN "4-[(3,5-DICHLORO-4-METHOXYPHENYL)AMINO]-6-METHOXY-7-[3-(4-METHYLPIPERAZIN-1-YL)PROPOXY]QUINOLINE-3-CARBONITRILE" NON-POLYMER 65 36 . data_comp_XZN loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -XZN CAA C CH3 0 -3.616 -19.963 18.605 -XZN O02 O O2 0 -10.314 -14.043 17.403 -XZN CAC C CH2 0 -0.953 -20.576 23.812 -XZN NAD N NSP 0 -12.106 -19.145 20.543 -XZN CL1 CL CL 0 -10.522 -16.167 15.308 -XZN CL2 CL CL 0 -9.401 -14.194 20.247 -XZN CAG C CSP 0 -11.047 -19.487 20.837 -XZN CAH C CR16 0 -9.507 -20.350 22.553 -XZN CAK C CR16 0 -5.973 -20.923 22.722 -XZN CAL C CR16 0 -6.106 -19.923 20.103 -XZN CAM C CH2 0 -1.837 -21.820 23.845 -XZN CAN C CH2 0 -3.309 -21.491 23.736 -XZN CAO C CH3 0 3.540 -19.873 23.717 -XZN CAQ C CH2 0 1.063 -21.305 22.602 -XZN CAP C CH2 0 0.953 -21.573 25.004 -XZN CAS C CH2 0 2.463 -21.854 22.778 -XZN CAR C CH2 0 2.453 -21.497 25.182 -XZN NAT N NRD6 0 -8.323 -20.693 23.014 -XZN NAU N NH1 0 -8.743 -19.150 19.053 -XZN OAV O O2 0 -3.684 -20.234 20.005 -XZN OAW O O2 0 -3.571 -21.143 22.369 -XZN CAX C CR6 0 -9.927 -15.293 17.814 -XZN CAY C CR6 0 -9.971 -16.396 16.932 -XZN CAZ C CR16 0 -9.080 -16.773 19.554 -XZN CBA C CR6 0 -9.696 -19.819 21.210 -XZN CBB C CR6 0 -9.133 -17.851 18.657 -XZN CBC C CR6 0 -4.900 -20.300 20.632 -XZN CBD C CR6 0 -4.833 -20.807 21.977 -XZN CBE C CR6 0 -8.585 -19.662 20.358 -XZN CBF C CR66 0 -7.228 -20.545 22.195 -XZN CBG C CR66 0 -7.300 -20.037 20.865 -XZN NBH N NT 0 0.510 -20.758 23.859 -XZN CAJ C CR16 0 -9.582 -17.658 17.342 -XZN NBI N NT 0 3.171 -21.278 23.923 -XZN C01 C CH3 0 -11.655 -13.649 17.678 -XZN CAI C CR6 0 -9.472 -15.517 19.134 -XZN HAA1 H H 0 -3.942 -19.064 18.433 -XZN HAA2 H H 0 -4.161 -20.605 18.123 -XZN HAA3 H H 0 -2.694 -20.034 18.308 -XZN HAC1 H H 0 -1.205 -20.009 24.567 -XZN HAC2 H H 0 -1.164 -20.077 22.999 -XZN HAH H H 0 -10.256 -20.451 23.112 -XZN HAK H H 0 -5.931 -21.257 23.595 -XZN HAL H H 0 -6.149 -19.588 19.225 -XZN HAM1 H H 0 -1.684 -22.308 24.682 -XZN HAM2 H H 0 -1.590 -22.417 23.107 -XZN HAN1 H H 0 -3.535 -20.742 24.325 -XZN HAN2 H H 0 -3.845 -22.268 23.997 -XZN HAO1 H H 0 4.183 -19.605 24.399 -XZN HAO2 H H 0 2.749 -19.309 23.782 -XZN HAO3 H H 0 3.944 -19.764 22.836 -XZN HAQ1 H H 0 1.080 -20.597 21.928 -XZN HAQ2 H H 0 0.485 -22.018 22.270 -XZN HAP1 H H 0 0.515 -21.253 25.818 -XZN HAP2 H H 0 0.690 -22.505 24.868 -XZN HAS1 H H 0 2.412 -22.824 22.893 -XZN HAS2 H H 0 2.977 -21.682 21.964 -XZN HAR1 H H 0 2.766 -22.332 25.582 -XZN HAR2 H H 0 2.663 -20.774 25.808 -XZN HAU H H 0 -8.567 -19.720 18.382 -XZN HAZ H H 0 -8.763 -16.911 20.482 -XZN HAJ H H 0 -9.618 -18.423 16.714 -XZN H011 H H 0 -11.805 -13.656 18.638 -XZN H012 H H 0 -12.269 -14.267 17.250 -XZN H013 H H 0 -11.805 -12.753 17.334 +XZN CAA CAA C CH3 0 -3.462 -19.797 18.770 +XZN O02 O02 O O 0 -11.080 -14.528 16.985 +XZN CAC CAC C CH2 0 -0.890 -20.701 23.817 +XZN NAD NAD N NSP 0 -12.126 -19.197 20.772 +XZN CL1 CL1 CL CL 0 -10.401 -16.339 15.221 +XZN CL2 CL2 CL CL 0 -10.726 -14.512 20.339 +XZN CAG CAG C CSP 0 -11.038 -19.456 21.013 +XZN CAH CAH C CR16 0 -9.466 -20.394 22.599 +XZN CAK CAK C CR16 0 -5.980 -21.049 22.736 +XZN CAL CAL C CR16 0 -6.096 -19.951 20.174 +XZN CAM CAM C CH2 0 -1.742 -21.973 23.729 +XZN CAN CAN C CH2 0 -3.235 -21.731 23.687 +XZN CAO CAO C CH3 0 3.643 -19.369 23.753 +XZN CAQ CAQ C CH2 0 1.219 -21.260 22.538 +XZN CAP CAP C CH2 0 1.207 -21.497 24.977 +XZN CAS CAS C CH2 0 2.735 -21.399 22.584 +XZN CAR CAR C CH2 0 2.699 -21.250 25.124 +XZN NAT NAT N N20 0 -8.308 -20.795 23.053 +XZN NAU NAU N NH1 0 -8.662 -19.062 19.187 +XZN OAV OAV O O 0 -3.654 -20.315 20.093 +XZN OAW OAW O O 0 -3.560 -21.268 22.355 +XZN CAX CAX C CR6 0 -10.519 -15.506 17.780 +XZN CAY CAY C CR6 0 -10.127 -16.530 16.922 +XZN CAZ CAZ C CR16 0 -9.682 -16.851 19.621 +XZN CBA CBA C CR6 0 -9.676 -19.780 21.314 +XZN CBB CBB C CR6 0 -9.290 -17.861 18.739 +XZN CBC CBC C CR6 0 -4.891 -20.362 20.686 +XZN CBD CBD C CR6 0 -4.833 -20.927 21.999 +XZN CBE CBE C CR6 0 -8.594 -19.660 20.419 +XZN CBF CBF C CR66 0 -7.225 -20.624 22.218 +XZN CBG CBG C CR66 0 -7.303 -20.066 20.923 +XZN NBH NBH N N30 0 0.634 -20.773 23.815 +XZN CAJ CAJ C CR16 0 -9.523 -17.683 17.374 +XZN NBI NBI N N30 0 3.382 -20.830 23.834 +XZN C01 C01 C CH3 0 -11.513 -13.299 17.571 +XZN CAI CAI C CR6 0 -10.283 -15.700 19.155 +XZN HAA1 HAA1 H H 0 -3.983 -20.318 18.138 +XZN HAA2 HAA2 H H 0 -2.521 -19.854 18.536 +XZN HAA3 HAA3 H H 0 -3.746 -18.869 18.739 +XZN HAC1 HAC1 H H 0 -1.152 -20.230 24.634 +XZN HAC2 HAC2 H H 0 -1.150 -20.120 23.073 +XZN HAH HAH H H 0 -10.218 -20.506 23.170 +XZN HAK HAK H H 0 -5.954 -21.410 23.603 +XZN HAL HAL H H 0 -6.127 -19.583 19.300 +XZN HAM1 HAM1 H H 0 -1.545 -22.545 24.502 +XZN HAM2 HAM2 H H 0 -1.488 -22.474 22.924 +XZN HAN1 HAN1 H H 0 -3.500 -21.057 24.354 +XZN HAN2 HAN2 H H 0 -3.720 -22.565 23.880 +XZN HAO1 HAO1 H H 0 2.793 -18.878 23.753 +XZN HAO2 HAO2 H H 0 4.137 -19.164 22.929 +XZN HAO3 HAO3 H H 0 4.181 -19.086 24.524 +XZN HAQ1 HAQ1 H H 0 0.836 -22.128 22.310 +XZN HAQ2 HAQ2 H H 0 0.984 -20.638 21.824 +XZN HAP1 HAP1 H H 0 0.762 -21.201 25.793 +XZN HAP2 HAP2 H H 0 1.046 -22.455 24.884 +XZN HAS1 HAS1 H H 0 3.115 -20.968 21.795 +XZN HAS2 HAS2 H H 0 2.959 -22.347 22.529 +XZN HAR1 HAR1 H H 0 3.119 -22.071 25.441 +XZN HAR2 HAR2 H H 0 2.839 -20.570 25.809 +XZN HAU HAU H H 0 -8.297 -19.512 18.524 +XZN HAZ HAZ H H 0 -9.532 -16.951 20.540 +XZN HAJ HAJ H H 0 -9.270 -18.346 16.764 +XZN H011 H011 H H 0 -12.233 -13.473 18.197 +XZN H012 H012 H H 0 -11.832 -12.706 16.872 +XZN H013 H013 H H 0 -10.769 -12.880 18.033 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +XZN CAA C(OC[6a])(H)3 +XZN O02 O(C[6a]C[6a]2)(CH3) +XZN CAC C(N[6]C[6]2)(CCHH)(H)2 +XZN NAD N(CC[6a]) +XZN CL1 Cl(C[6a]C[6a]2) +XZN CL2 Cl(C[6a]C[6a]2) +XZN CAG C(C[6a]C[6a]2)(N) +XZN CAH C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(H){1|N<3>,2|C<3>} +XZN CAK C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]O)(H){1|O<2>,3|C<3>} +XZN CAL C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(H){1|N<2>,1|N<3>,1|O<2>,2|C<3>} +XZN CAM C(CN[6]HH)(CHHO)(H)2 +XZN CAN C(OC[6a])(CCHH)(H)2 +XZN CAO C(N[6]C[6]2)(H)3 +XZN CAQ C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +XZN CAP C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +XZN CAS C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +XZN CAR C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{2|C<4>,2|H<1>} +XZN NAT N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>} +XZN NAU N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(H) +XZN OAV O(C[6a]C[6a]2)(CH3) +XZN OAW O(C[6a]C[6a]2)(CCHH) +XZN CAX C[6a](C[6a]C[6a]Cl)2(OC){1|C<3>,2|H<1>} +XZN CAY C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(Cl){1|Cl<1>,1|C<3>,1|N<3>} +XZN CAZ C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +XZN CBA C[6a](C[6a]C[6a,6a]N)(C[6a]N[6a]H)(CN){2|C<3>} +XZN CBB C[6a](C[6a]C[6a]H)2(NC[6a]H){2|Cl<1>,1|C<3>} +XZN CBC C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(OC){1|H<1>,2|C<3>} +XZN CBD C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|H<1>,1|N<2>} +XZN CBE C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(NC[6a]H){1|N<2>,2|C<3>,2|H<1>} +XZN CBF C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|N<3>,1|O<2>,2|C<3>,2|H<1>} +XZN CBG C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|C<2>,1|H<1>,1|O<2>,2|C<3>} +XZN NBH N[6](C[6]C[6]HH)2(CCHH){1|N<3>,4|H<1>} +XZN CAJ C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +XZN NBI N[6](C[6]C[6]HH)2(CH3){1|N<3>,4|H<1>} +XZN C01 C(OC[6a])(H)3 +XZN CAI C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(Cl){1|Cl<1>,1|C<3>,1|N<3>} +XZN HAA1 H(CHHO) +XZN HAA2 H(CHHO) +XZN HAA3 H(CHHO) +XZN HAC1 H(CN[6]CH) +XZN HAC2 H(CN[6]CH) +XZN HAH H(C[6a]C[6a]N[6a]) +XZN HAK H(C[6a]C[6a,6a]C[6a]) +XZN HAL H(C[6a]C[6a,6a]C[6a]) +XZN HAM1 H(CCCH) +XZN HAM2 H(CCCH) +XZN HAN1 H(CCHO) +XZN HAN2 H(CCHO) +XZN HAO1 H(CN[6]HH) +XZN HAO2 H(CN[6]HH) +XZN HAO3 H(CN[6]HH) +XZN HAQ1 H(C[6]C[6]N[6]H) +XZN HAQ2 H(C[6]C[6]N[6]H) +XZN HAP1 H(C[6]C[6]N[6]H) +XZN HAP2 H(C[6]C[6]N[6]H) +XZN HAS1 H(C[6]C[6]N[6]H) +XZN HAS2 H(C[6]C[6]N[6]H) +XZN HAR1 H(C[6]C[6]N[6]H) +XZN HAR2 H(C[6]C[6]N[6]H) +XZN HAU H(NC[6a]2) +XZN HAZ H(C[6a]C[6a]2) +XZN HAJ H(C[6a]C[6a]2) +XZN H011 H(CHHO) +XZN H012 H(CHHO) +XZN H013 H(CHHO) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -XZN CAA OAV SINGLE n 1.424 0.0117 1.424 0.0117 -XZN O02 CAX SINGLE n 1.371 0.0100 1.371 0.0100 -XZN O02 C01 SINGLE n 1.424 0.0117 1.424 0.0117 -XZN CAC CAM SINGLE n 1.519 0.0160 1.519 0.0160 -XZN CAC NBH SINGLE n 1.469 0.0100 1.469 0.0100 -XZN NAD CAG TRIPLE n 1.149 0.0200 1.149 0.0200 -XZN CL1 CAY SINGLE n 1.730 0.0100 1.730 0.0100 -XZN CL2 CAI SINGLE n 1.730 0.0100 1.730 0.0100 -XZN CAG CBA SINGLE n 1.440 0.0102 1.440 0.0102 -XZN CAH NAT DOUBLE y 1.311 0.0100 1.311 0.0100 -XZN CAH CBA SINGLE y 1.447 0.0174 1.447 0.0174 -XZN CAK CBD SINGLE y 1.358 0.0100 1.358 0.0100 -XZN CAK CBF DOUBLE y 1.411 0.0100 1.411 0.0100 -XZN CAL CBC SINGLE y 1.361 0.0100 1.361 0.0100 -XZN CAL CBG DOUBLE y 1.417 0.0111 1.417 0.0111 -XZN CAM CAN SINGLE n 1.512 0.0100 1.512 0.0100 -XZN CAN OAW SINGLE n 1.432 0.0101 1.432 0.0101 -XZN CAO NBI SINGLE n 1.462 0.0100 1.462 0.0100 -XZN CAP CAR SINGLE n 1.509 0.0100 1.509 0.0100 -XZN CAP NBH SINGLE n 1.469 0.0137 1.469 0.0137 -XZN CAQ CAS SINGLE n 1.509 0.0100 1.509 0.0100 -XZN CAQ NBH SINGLE n 1.469 0.0137 1.469 0.0137 -XZN CAR NBI SINGLE n 1.457 0.0100 1.457 0.0100 -XZN CAS NBI SINGLE n 1.457 0.0100 1.457 0.0100 -XZN NAT CBF SINGLE y 1.370 0.0100 1.370 0.0100 -XZN NAU CBB SINGLE n 1.406 0.0136 1.406 0.0136 -XZN NAU CBE SINGLE n 1.400 0.0200 1.400 0.0200 -XZN OAV CBC SINGLE n 1.363 0.0100 1.363 0.0100 -XZN OAW CBD SINGLE n 1.357 0.0100 1.357 0.0100 -XZN CAX CAY DOUBLE y 1.403 0.0200 1.403 0.0200 -XZN CAX CAI SINGLE y 1.403 0.0200 1.403 0.0200 -XZN CAY CAJ SINGLE y 1.378 0.0107 1.378 0.0107 -XZN CAZ CBB SINGLE y 1.397 0.0100 1.397 0.0100 -XZN CAZ CAI DOUBLE y 1.378 0.0107 1.378 0.0107 -XZN CBA CBE DOUBLE y 1.406 0.0100 1.406 0.0100 -XZN CBB CAJ DOUBLE y 1.397 0.0100 1.397 0.0100 -XZN CBC CBD DOUBLE y 1.430 0.0100 1.430 0.0100 -XZN CBE CBG SINGLE y 1.425 0.0132 1.425 0.0132 -XZN CBF CBG SINGLE y 1.421 0.0100 1.421 0.0100 -XZN CAA HAA1 SINGLE n 1.089 0.0100 0.971 0.0157 -XZN CAA HAA2 SINGLE n 1.089 0.0100 0.971 0.0157 -XZN CAA HAA3 SINGLE n 1.089 0.0100 0.971 0.0157 -XZN CAC HAC1 SINGLE n 1.089 0.0100 0.977 0.0152 -XZN CAC HAC2 SINGLE n 1.089 0.0100 0.977 0.0152 -XZN CAH HAH SINGLE n 1.082 0.0130 0.940 0.0102 -XZN CAK HAK SINGLE n 1.082 0.0130 0.936 0.0100 -XZN CAL HAL SINGLE n 1.082 0.0130 0.942 0.0140 -XZN CAM HAM1 SINGLE n 1.089 0.0100 0.982 0.0148 -XZN CAM HAM2 SINGLE n 1.089 0.0100 0.982 0.0148 -XZN CAN HAN1 SINGLE n 1.089 0.0100 0.979 0.0131 -XZN CAN HAN2 SINGLE n 1.089 0.0100 0.979 0.0131 -XZN CAO HAO1 SINGLE n 1.089 0.0100 0.975 0.0100 -XZN CAO HAO2 SINGLE n 1.089 0.0100 0.975 0.0100 -XZN CAO HAO3 SINGLE n 1.089 0.0100 0.975 0.0100 -XZN CAQ HAQ1 SINGLE n 1.089 0.0100 0.978 0.0109 -XZN CAQ HAQ2 SINGLE n 1.089 0.0100 0.978 0.0109 -XZN CAP HAP1 SINGLE n 1.089 0.0100 0.978 0.0109 -XZN CAP HAP2 SINGLE n 1.089 0.0100 0.978 0.0109 -XZN CAS HAS1 SINGLE n 1.089 0.0100 0.978 0.0109 -XZN CAS HAS2 SINGLE n 1.089 0.0100 0.978 0.0109 -XZN CAR HAR1 SINGLE n 1.089 0.0100 0.978 0.0109 -XZN CAR HAR2 SINGLE n 1.089 0.0100 0.978 0.0109 -XZN NAU HAU SINGLE n 1.016 0.0100 0.897 0.0200 -XZN CAZ HAZ SINGLE n 1.082 0.0130 0.991 0.0200 -XZN CAJ HAJ SINGLE n 1.082 0.0130 0.991 0.0200 -XZN C01 H011 SINGLE n 1.089 0.0100 0.971 0.0157 -XZN C01 H012 SINGLE n 1.089 0.0100 0.971 0.0157 -XZN C01 H013 SINGLE n 1.089 0.0100 0.971 0.0157 +XZN CAA OAV SINGLE n 1.424 0.0142 1.424 0.0142 +XZN O02 CAX SINGLE n 1.370 0.0100 1.370 0.0100 +XZN O02 C01 SINGLE n 1.424 0.0142 1.424 0.0142 +XZN CAC CAM SINGLE n 1.521 0.0110 1.521 0.0110 +XZN CAC NBH SINGLE n 1.472 0.0176 1.472 0.0176 +XZN NAD CAG TRIPLE n 1.143 0.0104 1.143 0.0104 +XZN CL1 CAY SINGLE n 1.733 0.0100 1.733 0.0100 +XZN CL2 CAI SINGLE n 1.733 0.0100 1.733 0.0100 +XZN CAG CBA SINGLE n 1.432 0.0100 1.432 0.0100 +XZN CAH NAT DOUBLE y 1.311 0.0100 1.311 0.0100 +XZN CAH CBA SINGLE y 1.453 0.0200 1.453 0.0200 +XZN CAK CBD SINGLE y 1.364 0.0100 1.364 0.0100 +XZN CAK CBF DOUBLE y 1.415 0.0100 1.415 0.0100 +XZN CAL CBC SINGLE y 1.365 0.0100 1.365 0.0100 +XZN CAL CBG DOUBLE y 1.421 0.0100 1.421 0.0100 +XZN CAM CAN SINGLE n 1.510 0.0108 1.510 0.0108 +XZN CAN OAW SINGLE n 1.439 0.0123 1.439 0.0123 +XZN CAO NBI SINGLE n 1.465 0.0124 1.465 0.0124 +XZN CAP CAR SINGLE n 1.509 0.0132 1.509 0.0132 +XZN CAP NBH SINGLE n 1.468 0.0110 1.468 0.0110 +XZN CAQ CAS SINGLE n 1.509 0.0132 1.509 0.0132 +XZN CAQ NBH SINGLE n 1.468 0.0110 1.468 0.0110 +XZN CAR NBI SINGLE n 1.457 0.0200 1.457 0.0200 +XZN CAS NBI SINGLE n 1.457 0.0200 1.457 0.0200 +XZN NAT CBF SINGLE y 1.379 0.0100 1.379 0.0100 +XZN NAU CBB SINGLE n 1.394 0.0200 1.394 0.0200 +XZN NAU CBE SINGLE n 1.363 0.0100 1.363 0.0100 +XZN OAV CBC SINGLE n 1.363 0.0100 1.363 0.0100 +XZN OAW CBD SINGLE n 1.356 0.0100 1.356 0.0100 +XZN CAX CAY DOUBLE y 1.392 0.0126 1.392 0.0126 +XZN CAX CAI SINGLE y 1.392 0.0126 1.392 0.0126 +XZN CAY CAJ SINGLE y 1.379 0.0100 1.379 0.0100 +XZN CAZ CBB SINGLE y 1.395 0.0100 1.395 0.0100 +XZN CAZ CAI DOUBLE y 1.379 0.0100 1.379 0.0100 +XZN CBA CBE DOUBLE y 1.405 0.0100 1.405 0.0100 +XZN CBB CAJ DOUBLE y 1.395 0.0100 1.395 0.0100 +XZN CBC CBD DOUBLE y 1.430 0.0100 1.430 0.0100 +XZN CBE CBG SINGLE y 1.435 0.0100 1.435 0.0100 +XZN CBF CBG SINGLE y 1.410 0.0100 1.410 0.0100 +XZN CAA HAA1 SINGLE n 1.092 0.0100 0.971 0.0159 +XZN CAA HAA2 SINGLE n 1.092 0.0100 0.971 0.0159 +XZN CAA HAA3 SINGLE n 1.092 0.0100 0.971 0.0159 +XZN CAC HAC1 SINGLE n 1.092 0.0100 0.978 0.0107 +XZN CAC HAC2 SINGLE n 1.092 0.0100 0.978 0.0107 +XZN CAH HAH SINGLE n 1.085 0.0150 0.951 0.0130 +XZN CAK HAK SINGLE n 1.085 0.0150 0.940 0.0120 +XZN CAL HAL SINGLE n 1.085 0.0150 0.950 0.0115 +XZN CAM HAM1 SINGLE n 1.092 0.0100 0.982 0.0161 +XZN CAM HAM2 SINGLE n 1.092 0.0100 0.982 0.0161 +XZN CAN HAN1 SINGLE n 1.092 0.0100 0.983 0.0200 +XZN CAN HAN2 SINGLE n 1.092 0.0100 0.983 0.0200 +XZN CAO HAO1 SINGLE n 1.092 0.0100 0.980 0.0200 +XZN CAO HAO2 SINGLE n 1.092 0.0100 0.980 0.0200 +XZN CAO HAO3 SINGLE n 1.092 0.0100 0.980 0.0200 +XZN CAQ HAQ1 SINGLE n 1.092 0.0100 0.975 0.0100 +XZN CAQ HAQ2 SINGLE n 1.092 0.0100 0.975 0.0100 +XZN CAP HAP1 SINGLE n 1.092 0.0100 0.975 0.0100 +XZN CAP HAP2 SINGLE n 1.092 0.0100 0.975 0.0100 +XZN CAS HAS1 SINGLE n 1.092 0.0100 0.975 0.0100 +XZN CAS HAS2 SINGLE n 1.092 0.0100 0.975 0.0100 +XZN CAR HAR1 SINGLE n 1.092 0.0100 0.975 0.0100 +XZN CAR HAR2 SINGLE n 1.092 0.0100 0.975 0.0100 +XZN NAU HAU SINGLE n 1.013 0.0120 0.879 0.0194 +XZN CAZ HAZ SINGLE n 1.085 0.0150 0.936 0.0111 +XZN CAJ HAJ SINGLE n 1.085 0.0150 0.936 0.0111 +XZN C01 H011 SINGLE n 1.092 0.0100 0.971 0.0159 +XZN C01 H012 SINGLE n 1.092 0.0100 0.971 0.0159 +XZN C01 H013 SINGLE n 1.092 0.0100 0.971 0.0159 loop_ _chem_comp_angle.comp_id @@ -171,125 +242,125 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -XZN OAV CAA HAA1 109.428 1.50 -XZN OAV CAA HAA2 109.428 1.50 -XZN OAV CAA HAA3 109.428 1.50 -XZN HAA1 CAA HAA2 109.509 1.50 -XZN HAA1 CAA HAA3 109.509 1.50 -XZN HAA2 CAA HAA3 109.509 1.50 -XZN CAX O02 C01 117.273 1.50 -XZN CAM CAC NBH 114.142 2.66 -XZN CAM CAC HAC1 109.033 1.50 -XZN CAM CAC HAC2 109.033 1.50 -XZN NBH CAC HAC1 108.728 1.50 -XZN NBH CAC HAC2 108.728 1.50 -XZN HAC1 CAC HAC2 107.831 1.50 -XZN NAD CAG CBA 177.968 1.50 -XZN NAT CAH CBA 121.832 1.50 -XZN NAT CAH HAH 118.988 1.50 -XZN CBA CAH HAH 119.180 1.50 -XZN CBD CAK CBF 120.444 1.50 -XZN CBD CAK HAK 119.851 1.50 -XZN CBF CAK HAK 119.705 1.50 -XZN CBC CAL CBG 120.406 1.50 -XZN CBC CAL HAL 119.808 1.50 -XZN CBG CAL HAL 119.785 1.50 -XZN CAC CAM CAN 112.643 1.89 -XZN CAC CAM HAM1 109.199 1.59 -XZN CAC CAM HAM2 109.199 1.59 -XZN CAN CAM HAM1 109.146 1.50 -XZN CAN CAM HAM2 109.146 1.50 -XZN HAM1 CAM HAM2 107.514 1.50 -XZN CAM CAN OAW 106.976 1.50 -XZN CAM CAN HAN1 110.133 1.50 -XZN CAM CAN HAN2 110.133 1.50 -XZN OAW CAN HAN1 109.943 1.50 -XZN OAW CAN HAN2 109.943 1.50 -XZN HAN1 CAN HAN2 108.474 1.50 -XZN NBI CAO HAO1 109.526 1.50 -XZN NBI CAO HAO2 109.526 1.50 -XZN NBI CAO HAO3 109.526 1.50 -XZN HAO1 CAO HAO2 109.428 1.50 -XZN HAO1 CAO HAO3 109.428 1.50 -XZN HAO2 CAO HAO3 109.428 1.50 -XZN CAS CAQ NBH 110.891 1.50 -XZN CAS CAQ HAQ1 109.532 1.50 -XZN CAS CAQ HAQ2 109.532 1.50 -XZN NBH CAQ HAQ1 109.491 1.50 -XZN NBH CAQ HAQ2 109.491 1.50 -XZN HAQ1 CAQ HAQ2 108.187 1.50 -XZN CAR CAP NBH 110.891 1.50 -XZN CAR CAP HAP1 109.532 1.50 -XZN CAR CAP HAP2 109.532 1.50 -XZN NBH CAP HAP1 109.491 1.50 -XZN NBH CAP HAP2 109.491 1.50 -XZN HAP1 CAP HAP2 108.187 1.50 -XZN CAQ CAS NBI 110.810 1.50 -XZN CAQ CAS HAS1 109.532 1.50 -XZN CAQ CAS HAS2 109.532 1.50 -XZN NBI CAS HAS1 109.480 1.50 -XZN NBI CAS HAS2 109.480 1.50 -XZN HAS1 CAS HAS2 108.187 1.50 -XZN CAP CAR NBI 110.810 1.50 -XZN CAP CAR HAR1 109.532 1.50 -XZN CAP CAR HAR2 109.532 1.50 -XZN NBI CAR HAR1 109.480 1.50 -XZN NBI CAR HAR2 109.480 1.50 -XZN HAR1 CAR HAR2 108.187 1.50 -XZN CAH NAT CBF 116.914 1.50 -XZN CBB NAU CBE 126.124 3.00 -XZN CBB NAU HAU 116.408 2.39 -XZN CBE NAU HAU 117.467 1.97 -XZN CAA OAV CBC 117.238 1.50 -XZN CAN OAW CBD 117.543 1.50 -XZN O02 CAX CAY 120.767 1.87 -XZN O02 CAX CAI 120.767 1.87 -XZN CAY CAX CAI 118.467 1.50 -XZN CL1 CAY CAX 119.335 1.50 -XZN CL1 CAY CAJ 119.275 1.50 -XZN CAX CAY CAJ 121.390 1.50 -XZN CBB CAZ CAI 119.219 1.50 -XZN CBB CAZ HAZ 120.091 1.50 -XZN CAI CAZ HAZ 120.690 1.50 -XZN CAG CBA CAH 117.151 3.00 -XZN CAG CBA CBE 122.176 2.35 -XZN CAH CBA CBE 120.674 1.50 -XZN NAU CBB CAZ 119.843 2.70 -XZN NAU CBB CAJ 119.843 2.70 -XZN CAZ CBB CAJ 120.315 2.01 -XZN CAL CBC OAV 125.540 1.50 -XZN CAL CBC CBD 120.045 1.50 -XZN OAV CBC CBD 114.415 1.50 -XZN CAK CBD OAW 125.793 1.50 -XZN CAK CBD CBC 120.146 1.50 -XZN OAW CBD CBC 114.062 1.50 -XZN NAU CBE CBA 119.591 2.76 -XZN NAU CBE CBG 121.341 1.50 -XZN CBA CBE CBG 119.067 1.50 -XZN CAK CBF NAT 117.430 1.50 -XZN CAK CBF CBG 119.510 1.50 -XZN NAT CBF CBG 123.060 1.50 -XZN CAL CBG CBE 122.098 1.55 -XZN CAL CBG CBF 119.449 1.50 -XZN CBE CBG CBF 118.453 1.50 -XZN CAC NBH CAP 110.623 1.50 -XZN CAC NBH CAQ 110.623 1.50 -XZN CAP NBH CAQ 108.582 1.50 -XZN CAY CAJ CBB 119.219 1.50 -XZN CAY CAJ HAJ 120.690 1.50 -XZN CBB CAJ HAJ 120.091 1.50 -XZN CAO NBI CAR 110.746 1.50 -XZN CAO NBI CAS 110.746 1.50 -XZN CAR NBI CAS 109.130 1.50 -XZN O02 C01 H011 109.428 1.50 -XZN O02 C01 H012 109.428 1.50 -XZN O02 C01 H013 109.428 1.50 -XZN H011 C01 H012 109.509 1.50 -XZN H011 C01 H013 109.509 1.50 -XZN H012 C01 H013 109.509 1.50 -XZN CL2 CAI CAX 119.335 1.50 -XZN CL2 CAI CAZ 119.275 1.50 -XZN CAX CAI CAZ 121.390 1.50 +XZN OAV CAA HAA1 109.437 1.50 +XZN OAV CAA HAA2 109.437 1.50 +XZN OAV CAA HAA3 109.437 1.50 +XZN HAA1 CAA HAA2 109.501 1.55 +XZN HAA1 CAA HAA3 109.501 1.55 +XZN HAA2 CAA HAA3 109.501 1.55 +XZN CAX O02 C01 113.777 1.50 +XZN CAM CAC NBH 113.103 3.00 +XZN CAM CAC HAC1 109.159 1.50 +XZN CAM CAC HAC2 109.159 1.50 +XZN NBH CAC HAC1 108.786 1.50 +XZN NBH CAC HAC2 108.786 1.50 +XZN HAC1 CAC HAC2 107.914 1.50 +XZN NAD CAG CBA 180.000 3.00 +XZN NAT CAH CBA 125.386 1.50 +XZN NAT CAH HAH 116.862 1.50 +XZN CBA CAH HAH 117.752 1.50 +XZN CBD CAK CBF 120.379 1.50 +XZN CBD CAK HAK 120.062 1.50 +XZN CBF CAK HAK 119.558 1.50 +XZN CBC CAL CBG 120.751 1.50 +XZN CBC CAL HAL 119.407 1.50 +XZN CBG CAL HAL 119.842 1.50 +XZN CAC CAM CAN 112.150 2.10 +XZN CAC CAM HAM1 109.251 1.50 +XZN CAC CAM HAM2 109.251 1.50 +XZN CAN CAM HAM1 109.014 1.50 +XZN CAN CAM HAM2 109.014 1.50 +XZN HAM1 CAM HAM2 107.727 1.50 +XZN CAM CAN OAW 106.865 1.50 +XZN CAM CAN HAN1 110.512 1.50 +XZN CAM CAN HAN2 110.512 1.50 +XZN OAW CAN HAN1 109.949 1.50 +XZN OAW CAN HAN2 109.949 1.50 +XZN HAN1 CAN HAN2 108.429 1.50 +XZN NBI CAO HAO1 109.514 1.50 +XZN NBI CAO HAO2 109.514 1.50 +XZN NBI CAO HAO3 109.514 1.50 +XZN HAO1 CAO HAO2 109.444 1.72 +XZN HAO1 CAO HAO3 109.444 1.72 +XZN HAO2 CAO HAO3 109.444 1.72 +XZN CAS CAQ NBH 110.921 1.50 +XZN CAS CAQ HAQ1 109.518 1.50 +XZN CAS CAQ HAQ2 109.518 1.50 +XZN NBH CAQ HAQ1 109.441 1.50 +XZN NBH CAQ HAQ2 109.441 1.50 +XZN HAQ1 CAQ HAQ2 108.210 1.50 +XZN CAR CAP NBH 110.921 1.50 +XZN CAR CAP HAP1 109.518 1.50 +XZN CAR CAP HAP2 109.518 1.50 +XZN NBH CAP HAP1 109.441 1.50 +XZN NBH CAP HAP2 109.441 1.50 +XZN HAP1 CAP HAP2 108.210 1.50 +XZN CAQ CAS NBI 110.944 1.50 +XZN CAQ CAS HAS1 109.518 1.50 +XZN CAQ CAS HAS2 109.518 1.50 +XZN NBI CAS HAS1 109.438 1.50 +XZN NBI CAS HAS2 109.438 1.50 +XZN HAS1 CAS HAS2 108.210 1.50 +XZN CAP CAR NBI 110.944 1.50 +XZN CAP CAR HAR1 109.518 1.50 +XZN CAP CAR HAR2 109.518 1.50 +XZN NBI CAR HAR1 109.438 1.50 +XZN NBI CAR HAR2 109.438 1.50 +XZN HAR1 CAR HAR2 108.210 1.50 +XZN CAH NAT CBF 117.191 1.50 +XZN CBB NAU CBE 125.756 3.00 +XZN CBB NAU HAU 117.025 3.00 +XZN CBE NAU HAU 117.219 1.50 +XZN CAA OAV CBC 117.034 1.50 +XZN CAN OAW CBD 117.422 1.50 +XZN O02 CAX CAY 120.853 3.00 +XZN O02 CAX CAI 120.853 3.00 +XZN CAY CAX CAI 118.293 1.50 +XZN CL1 CAY CAX 119.186 1.50 +XZN CL1 CAY CAJ 119.488 1.50 +XZN CAX CAY CAJ 121.326 1.50 +XZN CBB CAZ CAI 119.380 1.50 +XZN CBB CAZ HAZ 120.384 1.50 +XZN CAI CAZ HAZ 120.236 1.50 +XZN CAG CBA CAH 116.091 1.50 +XZN CAG CBA CBE 124.290 1.50 +XZN CAH CBA CBE 119.619 1.50 +XZN NAU CBB CAZ 119.853 3.00 +XZN NAU CBB CAJ 119.853 3.00 +XZN CAZ CBB CAJ 120.295 3.00 +XZN CAL CBC OAV 125.463 1.50 +XZN CAL CBC CBD 120.127 1.50 +XZN OAV CBC CBD 114.410 1.50 +XZN CAK CBD OAW 125.675 1.50 +XZN CAK CBD CBC 120.133 1.50 +XZN OAW CBD CBC 114.193 1.50 +XZN NAU CBE CBA 124.428 1.50 +XZN NAU CBE CBG 119.229 1.50 +XZN CBA CBE CBG 116.343 1.50 +XZN CAK CBF NAT 116.851 1.50 +XZN CAK CBF CBG 119.740 1.50 +XZN NAT CBF CBG 123.409 1.50 +XZN CAL CBG CBE 123.077 2.12 +XZN CAL CBG CBF 118.870 1.50 +XZN CBE CBG CBF 118.053 1.50 +XZN CAC NBH CAP 110.538 1.97 +XZN CAC NBH CAQ 110.538 1.97 +XZN CAP NBH CAQ 108.598 1.50 +XZN CAY CAJ CBB 119.380 1.50 +XZN CAY CAJ HAJ 120.236 1.50 +XZN CBB CAJ HAJ 120.384 1.50 +XZN CAO NBI CAR 110.681 1.50 +XZN CAO NBI CAS 110.681 1.50 +XZN CAR NBI CAS 109.327 1.83 +XZN O02 C01 H011 109.437 1.50 +XZN O02 C01 H012 109.437 1.50 +XZN O02 C01 H013 109.437 1.50 +XZN H011 C01 H012 109.501 1.55 +XZN H011 C01 H013 109.501 1.55 +XZN H012 C01 H013 109.501 1.55 +XZN CL2 CAI CAX 119.186 1.50 +XZN CL2 CAI CAZ 119.488 1.50 +XZN CAX CAI CAZ 121.326 1.50 loop_ _chem_comp_tor.comp_id @@ -301,42 +372,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -XZN sp3_sp3_38 HAA1 CAA OAV CBC -60.000 10.0 3 -XZN sp3_sp3_60 CAC CAM CAN OAW 180.000 10.0 3 -XZN sp3_sp3_69 CAM CAN OAW CBD 180.000 10.0 3 -XZN sp3_sp3_73 HAO1 CAO NBI CAR -60.000 10.0 3 -XZN sp3_sp3_1 NBH CAQ CAS NBI 60.000 10.0 3 -XZN sp3_sp3_79 CAS CAQ NBH CAC -60.000 10.0 3 -XZN sp3_sp3_22 NBH CAP CAR NBI -60.000 10.0 3 -XZN sp3_sp3_32 CAR CAP NBH CAC 180.000 10.0 3 -XZN sp3_sp3_11 CAQ CAS NBI CAO 60.000 10.0 3 -XZN sp3_sp3_17 CAP CAR NBI CAO 180.000 10.0 3 -XZN const_sp2_sp2_4 CAK CBF NAT CAH 180.000 5.0 2 -XZN sp2_sp2_3 CAZ CBB NAU CBE 180.000 5.0 2 -XZN sp2_sp2_7 CBA CBE NAU CBB 180.000 5.0 2 -XZN sp2_sp2_11 CAL CBC OAV CAA 180.000 5.0 2 -XZN sp2_sp2_1 CAY CAX O02 C01 180.000 5.0 2 -XZN sp3_sp3_42 H011 C01 O02 CAX -60.000 10.0 3 -XZN sp2_sp2_13 CAK CBD OAW CAN 180.000 5.0 2 -XZN const_20 O02 CAX CAY CL1 0.000 10.0 2 -XZN const_64 CL2 CAI CAX O02 0.000 10.0 2 -XZN const_22 CBB CAJ CAY CL1 180.000 10.0 2 -XZN const_30 CAI CAZ CBB NAU 180.000 10.0 2 -XZN const_35 CL2 CAI CAZ CBB 180.000 10.0 2 -XZN const_16 CAG CBA CBE NAU 0.000 10.0 2 -XZN const_26 CAY CAJ CBB NAU 180.000 10.0 2 -XZN const_44 OAV CBC CBD OAW 0.000 10.0 2 -XZN const_12 NAU CBE CBG CAL 0.000 10.0 2 -XZN const_sp2_sp2_5 CAK CBF CBG CAL 0.000 5.0 2 -XZN sp3_sp3_45 NBH CAC CAM CAN 180.000 10.0 3 -XZN sp3_sp3_55 CAM CAC NBH CAP -60.000 10.0 3 -XZN other_tor_1 NAD CAG CBA CAH 90.000 10.0 1 -XZN const_sp2_sp2_1 CBA CAH NAT CBF 0.000 5.0 2 -XZN const_54 NAT CAH CBA CAG 180.000 10.0 2 -XZN const_38 CBF CAK CBD OAW 180.000 10.0 2 -XZN const_58 CBD CAK CBF NAT 180.000 10.0 2 -XZN const_46 CBG CAL CBC OAV 180.000 10.0 2 -XZN const_50 CBC CAL CBG CBE 180.000 10.0 2 +XZN sp2_sp3_1 HAA1 CAA OAV CBC -60.000 20.0 3 +XZN sp3_sp3_1 CAC CAM CAN OAW 180.000 10.0 3 +XZN sp2_sp3_2 CAM CAN OAW CBD 180.000 20.0 3 +XZN sp3_sp3_2 HAO1 CAO NBI CAR -60.000 10.0 3 +XZN sp3_sp3_3 NBH CAQ CAS NBI 60.000 10.0 3 +XZN sp3_sp3_4 CAS CAQ NBH CAC -60.000 10.0 3 +XZN sp3_sp3_5 NBH CAP CAR NBI -60.000 10.0 3 +XZN sp3_sp3_6 CAR CAP NBH CAC 180.000 10.0 3 +XZN sp3_sp3_7 CAQ CAS NBI CAO 60.000 10.0 3 +XZN sp3_sp3_8 CAP CAR NBI CAO 180.000 10.0 3 +XZN const_0 CAK CBF NAT CAH 180.000 0.0 1 +XZN sp2_sp2_1 CAZ CBB NAU CBE 180.000 5.0 2 +XZN sp2_sp2_2 CBA CBE NAU CBB 180.000 5.0 2 +XZN sp2_sp2_3 CAL CBC OAV CAA 180.000 5.0 2 +XZN sp2_sp2_4 CAY CAX O02 C01 180.000 5.0 2 +XZN sp2_sp3_3 H011 C01 O02 CAX -60.000 20.0 3 +XZN sp2_sp2_5 CAK CBD OAW CAN 180.000 5.0 2 +XZN const_1 O02 CAX CAY CL1 0.000 0.0 1 +XZN const_2 CL2 CAI CAX O02 0.000 0.0 1 +XZN const_3 CBB CAJ CAY CL1 180.000 0.0 1 +XZN const_4 CAI CAZ CBB NAU 180.000 0.0 1 +XZN const_5 CL2 CAI CAZ CBB 180.000 0.0 1 +XZN const_6 CAG CBA CBE NAU 0.000 0.0 1 +XZN const_7 CAY CAJ CBB NAU 180.000 0.0 1 +XZN const_8 OAV CBC CBD OAW 0.000 0.0 1 +XZN const_9 NAU CBE CBG CAL 0.000 0.0 1 +XZN const_10 CAK CBF CBG CAL 0.000 0.0 1 +XZN sp3_sp3_9 NBH CAC CAM CAN 180.000 10.0 3 +XZN sp3_sp3_10 CAM CAC NBH CAP -60.000 10.0 3 +XZN const_11 CBA CAH NAT CBF 0.000 0.0 1 +XZN const_12 NAT CAH CBA CAG 180.000 0.0 1 +XZN const_13 CBF CAK CBD OAW 180.000 0.0 1 +XZN const_14 CBD CAK CBF NAT 180.000 0.0 1 +XZN const_15 CBG CAL CBC OAV 180.000 0.0 1 +XZN const_16 CBC CAL CBG CBE 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -359,18 +429,12 @@ XZN plan-1 CAH 0.020 XZN plan-1 CAK 0.020 XZN plan-1 CAL 0.020 XZN plan-1 CBA 0.020 -XZN plan-1 CBC 0.020 -XZN plan-1 CBD 0.020 XZN plan-1 CBE 0.020 XZN plan-1 CBF 0.020 XZN plan-1 CBG 0.020 XZN plan-1 HAH 0.020 -XZN plan-1 HAK 0.020 -XZN plan-1 HAL 0.020 XZN plan-1 NAT 0.020 XZN plan-1 NAU 0.020 -XZN plan-1 OAV 0.020 -XZN plan-1 OAW 0.020 XZN plan-2 CAI 0.020 XZN plan-2 CAJ 0.020 XZN plan-2 CAX 0.020 @@ -383,10 +447,52 @@ XZN plan-2 HAJ 0.020 XZN plan-2 HAZ 0.020 XZN plan-2 NAU 0.020 XZN plan-2 O02 0.020 -XZN plan-3 CBB 0.020 +XZN plan-3 CAK 0.020 +XZN plan-3 CAL 0.020 +XZN plan-3 CBC 0.020 +XZN plan-3 CBD 0.020 XZN plan-3 CBE 0.020 -XZN plan-3 HAU 0.020 -XZN plan-3 NAU 0.020 +XZN plan-3 CBF 0.020 +XZN plan-3 CBG 0.020 +XZN plan-3 HAK 0.020 +XZN plan-3 HAL 0.020 +XZN plan-3 NAT 0.020 +XZN plan-3 OAV 0.020 +XZN plan-3 OAW 0.020 +XZN plan-4 CBB 0.020 +XZN plan-4 CBE 0.020 +XZN plan-4 HAU 0.020 +XZN plan-4 NAU 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +XZN ring-1 CAQ NO +XZN ring-1 CAP NO +XZN ring-1 CAS NO +XZN ring-1 CAR NO +XZN ring-1 NBH NO +XZN ring-1 NBI NO +XZN ring-2 CAH YES +XZN ring-2 NAT YES +XZN ring-2 CBA YES +XZN ring-2 CBE YES +XZN ring-2 CBF YES +XZN ring-2 CBG YES +XZN ring-3 CAX YES +XZN ring-3 CAY YES +XZN ring-3 CAZ YES +XZN ring-3 CBB YES +XZN ring-3 CAJ YES +XZN ring-3 CAI YES +XZN ring-4 CAK YES +XZN ring-4 CAL YES +XZN ring-4 CBC YES +XZN ring-4 CBD YES +XZN ring-4 CBF YES +XZN ring-4 CBG YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -394,20 +500,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -XZN SMILES ACDLabs 12.01 Clc1cc(cc(Cl)c1OC)Nc4c(C#N)cnc3cc(OCCCN2CCN(CC2)C)c(OC)cc34 -XZN InChI InChI 1.03 InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-24-14-22-19(13-23(24)34-2)25(17(15-29)16-30-22)31-18-11-20(27)26(35-3)21(28)12-18/h11-14,16H,4-10H2,1-3H3,(H,30,31) -XZN InChIKey InChI 1.03 YCLIWTLPTXAGPQ-UHFFFAOYSA-N -XZN SMILES_CANONICAL CACTVS 3.385 COc1cc2c(cc1OCCCN3CCN(C)CC3)ncc(C#N)c2Nc4cc(Cl)c(OC)c(Cl)c4 -XZN SMILES CACTVS 3.385 COc1cc2c(cc1OCCCN3CCN(C)CC3)ncc(C#N)c2Nc4cc(Cl)c(OC)c(Cl)c4 -XZN SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 CN1CCN(CC1)CCCOc2cc3c(cc2OC)c(c(cn3)C#N)Nc4cc(c(c(c4)Cl)OC)Cl -XZN SMILES "OpenEye OEToolkits" 1.9.2 CN1CCN(CC1)CCCOc2cc3c(cc2OC)c(c(cn3)C#N)Nc4cc(c(c(c4)Cl)OC)Cl +XZN SMILES ACDLabs 12.01 "Clc1cc(cc(Cl)c1OC)Nc4c(C#N)cnc3cc(OCCCN2CCN(CC2)C)c(OC)cc34" +XZN InChI InChI 1.03 "InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-24-14-22-19(13-23(24)34-2)25(17(15-29)16-30-22)31-18-11-20(27)26(35-3)21(28)12-18/h11-14,16H,4-10H2,1-3H3,(H,30,31)" +XZN InChIKey InChI 1.03 YCLIWTLPTXAGPQ-UHFFFAOYSA-N +XZN SMILES_CANONICAL CACTVS 3.385 "COc1cc2c(cc1OCCCN3CCN(C)CC3)ncc(C#N)c2Nc4cc(Cl)c(OC)c(Cl)c4" +XZN SMILES CACTVS 3.385 "COc1cc2c(cc1OCCCN3CCN(C)CC3)ncc(C#N)c2Nc4cc(Cl)c(OC)c(Cl)c4" +XZN SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN1CCN(CC1)CCCOc2cc3c(cc2OC)c(c(cn3)C#N)Nc4cc(c(c(c4)Cl)OC)Cl" +XZN SMILES "OpenEye OEToolkits" 1.9.2 "CN1CCN(CC1)CCCOc2cc3c(cc2OC)c(c(cn3)C#N)Nc4cc(c(c(c4)Cl)OC)Cl" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -XZN acedrg 243 "dictionary generator" -XZN acedrg_database 11 "data source" -XZN rdkit 2017.03.2 "Chemoinformatics tool" -XZN refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +XZN acedrg 326 "dictionary generator" +XZN acedrg_database 12 "data source" +XZN rdkit 2023.03.3 "Chemoinformatics tool" +XZN servalcat 0.4.120 'optimization tool' diff --git a/y/Y11.cif b/y/Y11.cif index 649cff8d1..0a8767ca2 100644 --- a/y/Y11.cif +++ b/y/Y11.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,159 +7,230 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -Y11 Y11 N-[(1S)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide NON-POLYMER 64 29 . -# +Y11 Y11 "N-[(1S)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide" NON-POLYMER 64 29 . + data_comp_Y11 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -Y11 C01 C C 0 50.416 29.291 61.327 -Y11 C02 C CH2 0 50.948 30.038 63.639 -Y11 C03 C CH2 0 50.711 29.103 64.805 -Y11 C04 C CH2 0 52.127 27.491 63.844 -Y11 C05 C CH2 0 52.404 28.405 62.672 -Y11 O06 O O 0 49.666 30.257 61.138 -Y11 O07 O O2 0 51.818 28.230 65.024 -Y11 N08 N NR6 0 51.235 29.251 62.442 -Y11 N09 N NH1 0 50.455 28.283 60.440 -Y11 C10 C CH1 0 49.608 28.224 59.256 -Y11 C11 C CH2 0 50.209 27.309 58.182 -Y11 C12 C CH1 0 51.630 27.644 57.721 -Y11 C13 C CH2 0 52.204 26.540 56.839 -Y11 C14 C CH2 0 53.626 26.848 56.373 -Y11 C15 C CH2 0 53.698 28.187 55.659 -Y11 C16 C CH2 0 53.129 29.301 56.519 -Y11 C17 C CH2 0 51.709 28.981 56.988 -Y11 C18 C C 0 48.204 27.774 59.689 -Y11 O19 O O 0 47.939 26.578 59.791 -Y11 N20 N NH1 0 47.319 28.753 59.959 -Y11 C21 C CH2 0 46.092 28.057 61.992 -Y11 C22 C CH2 0 46.750 29.059 62.928 -Y11 C23 C CH2 0 45.921 30.920 61.614 -Y11 C24 C CH2 0 45.273 29.968 60.616 -Y11 N25 N NT 0 46.007 30.328 62.958 -Y11 C26 C CH3 0 46.641 31.272 63.890 -Y11 C27 C CSP 0 45.136 27.684 59.753 -Y11 N28 N NSP 0 44.494 26.932 59.168 -Y11 C29 C CT 0 45.984 28.609 60.565 -Y11 H021 H H 0 50.159 30.599 63.506 -Y11 H022 H H 0 51.707 30.622 63.837 -Y11 H031 H H 0 50.553 29.631 65.615 -Y11 H032 H H 0 49.909 28.567 64.630 -Y11 H041 H H 0 52.914 26.931 64.012 -Y11 H042 H H 0 51.375 26.902 63.625 -Y11 H051 H H 0 52.615 27.876 61.881 -Y11 H052 H H 0 53.178 28.967 62.875 -Y11 HN09 H H 0 50.977 27.611 60.581 -Y11 H10 H H 0 49.540 29.133 58.870 -Y11 H111 H H 0 49.621 27.326 57.397 -Y11 H112 H H 0 50.213 26.389 58.523 -Y11 H12 H H 0 52.194 27.707 58.524 -Y11 H131 H H 0 52.205 25.698 57.337 -Y11 H132 H H 0 51.629 26.423 56.056 -Y11 H141 H H 0 53.931 26.139 55.765 -Y11 H142 H H 0 54.227 26.861 57.149 -Y11 H151 H H 0 53.195 28.135 54.819 -Y11 H152 H H 0 54.633 28.390 55.441 -Y11 H161 H H 0 53.119 30.137 56.004 -Y11 H162 H H 0 53.707 29.435 57.302 -Y11 H171 H H 0 51.403 29.694 57.582 -Y11 H172 H H 0 51.113 28.959 56.214 -Y11 HN20 H H 0 47.554 29.563 59.739 -Y11 H211 H H 0 46.611 27.226 61.986 -Y11 H212 H H 0 45.192 27.849 62.324 -Y11 H221 H H 0 46.785 28.686 63.827 -Y11 H222 H H 0 47.662 29.226 62.636 -Y11 H231 H H 0 45.399 31.740 61.660 -Y11 H232 H H 0 46.815 31.151 61.308 -Y11 H241 H H 0 45.294 30.373 59.723 -Y11 H242 H H 0 44.334 29.831 60.866 -Y11 H261 H H 0 46.120 32.095 63.924 -Y11 H262 H H 0 47.545 31.473 63.585 -Y11 H263 H H 0 46.680 30.876 64.780 +Y11 C01 C01 C C 0 50.413 29.184 61.369 +Y11 C02 C02 C CH2 0 51.271 30.084 63.520 +Y11 C03 C03 C CH2 0 51.258 29.313 64.825 +Y11 C04 C04 C CH2 0 52.414 27.484 63.811 +Y11 C05 C05 C CH2 0 52.477 28.220 62.488 +Y11 O06 O06 O O 0 49.783 30.232 61.163 +Y11 O07 O07 O O2 0 52.344 28.385 64.921 +Y11 N08 N08 N NH0 0 51.343 29.154 62.378 +Y11 N09 N09 N NH1 0 50.219 28.152 60.499 +Y11 C10 C10 C CH1 0 49.508 28.221 59.212 +Y11 C11 C11 C CH2 0 50.142 27.321 58.128 +Y11 C12 C12 C CH1 0 51.602 27.630 57.746 +Y11 C13 C13 C CH2 0 52.307 26.407 57.129 +Y11 C14 C14 C CH2 0 53.775 26.676 56.737 +Y11 C15 C15 C CH2 0 53.930 27.910 55.851 +Y11 C16 C16 C CH2 0 53.208 29.143 56.412 +Y11 C17 C17 C CH2 0 51.746 28.845 56.808 +Y11 C18 C18 C C 0 48.037 27.913 59.530 +Y11 O19 O19 O O 0 47.622 26.754 59.471 +Y11 N20 N20 N NH1 0 47.259 28.957 59.887 +Y11 C21 C21 C CH2 0 45.743 28.214 61.762 +Y11 C22 C22 C CH2 0 46.312 29.016 62.927 +Y11 C23 C23 C CH2 0 45.833 31.140 61.746 +Y11 C24 C24 C CH2 0 45.277 30.371 60.550 +Y11 N25 N25 N N30 0 45.692 30.367 63.011 +Y11 C26 C26 C CH3 0 46.195 31.143 64.202 +Y11 C27 C27 C CSP 0 45.006 28.253 59.438 +Y11 N28 N28 N NSP 0 44.338 27.715 58.690 +Y11 C29 C29 C CT 0 45.873 28.951 60.410 +Y11 H021 H021 H H 0 50.461 30.632 63.466 +Y11 H022 H022 H H 0 52.045 30.689 63.503 +Y11 H031 H031 H H 0 50.407 28.832 64.909 +Y11 H032 H032 H H 0 51.318 29.947 65.569 +Y11 H041 H041 H H 0 53.214 26.927 63.904 +Y11 H042 H042 H H 0 51.632 26.892 63.817 +Y11 H051 H051 H H 0 53.322 28.717 62.429 +Y11 H052 H052 H H 0 52.460 27.573 61.754 +Y11 HN09 HN09 H H 0 50.468 27.349 60.740 +Y11 H10 H10 H H 0 49.556 29.159 58.884 +Y11 H111 H111 H H 0 50.092 26.387 58.446 +Y11 H112 H112 H H 0 49.585 27.376 57.314 +Y11 H12 H12 H H 0 52.083 27.846 58.576 +Y11 H131 H131 H H 0 52.284 25.669 57.772 +Y11 H132 H132 H H 0 51.814 26.121 56.331 +Y11 H141 H141 H H 0 54.309 26.798 57.553 +Y11 H142 H142 H H 0 54.129 25.892 56.261 +Y11 H151 H151 H H 0 53.575 27.710 54.957 +Y11 H152 H152 H H 0 54.886 28.116 55.753 +Y11 H161 H161 H H 0 53.219 29.857 55.737 +Y11 H162 H162 H H 0 53.695 29.469 57.202 +Y11 H171 H171 H H 0 51.224 28.686 55.994 +Y11 H172 H172 H H 0 51.374 29.636 57.248 +Y11 HN20 HN20 H H 0 47.585 29.763 59.795 +Y11 H211 H211 H H 0 46.216 27.346 61.706 +Y11 H212 H212 H H 0 44.788 28.024 61.941 +Y11 H221 H221 H H 0 47.293 29.104 62.814 +Y11 H222 H222 H H 0 46.144 28.522 63.769 +Y11 H231 H231 H H 0 45.347 31.999 61.829 +Y11 H232 H232 H H 0 46.789 31.344 61.584 +Y11 H241 H241 H H 0 44.293 30.306 60.643 +Y11 H242 H242 H H 0 45.467 30.882 59.723 +Y11 H261 H261 H H 0 47.156 31.327 64.102 +Y11 H262 H262 H H 0 46.048 30.624 65.023 +Y11 H263 H263 H H 0 45.709 31.993 64.272 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +Y11 C01 C(N[6]C[6]2)(NCH)(O) +Y11 C02 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +Y11 C03 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +Y11 C04 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +Y11 C05 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +Y11 O06 O(CN[6]N) +Y11 O07 O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +Y11 N08 N[6](C[6]C[6]HH)2(CNO){1|O<2>,4|H<1>} +Y11 N09 N(CN[6]O)(CCCH)(H) +Y11 C10 C(CC[6]HH)(CNO)(NCH)(H) +Y11 C11 C(C[6]C[6]2H)(CCHN)(H)2 +Y11 C12 C[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,4|H<1>} +Y11 C13 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>} +Y11 C14 C[6](C[6]C[6]HH)2(H)2{2|C<4>,3|H<1>} +Y11 C15 C[6](C[6]C[6]HH)2(H)2{1|C<4>,4|H<1>} +Y11 C16 C[6](C[6]C[6]HH)2(H)2{2|C<4>,3|H<1>} +Y11 C17 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>} +Y11 C18 C(NC[6]H)(CCHN)(O) +Y11 O19 O(CCN) +Y11 N20 N(C[6]C[6]2C)(CCO)(H) +Y11 C21 C[6](C[6]C[6]CN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +Y11 C22 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<2>,1|C<4>,1|N<3>,2|H<1>} +Y11 C23 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<2>,1|C<4>,1|N<3>,2|H<1>} +Y11 C24 C[6](C[6]C[6]CN)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +Y11 N25 N[6](C[6]C[6]HH)2(CH3){1|C<4>,4|H<1>} +Y11 C26 C(N[6]C[6]2)(H)3 +Y11 C27 C(C[6]C[6]2N)(N) +Y11 N28 N(CC[6]) +Y11 C29 C[6](C[6]C[6]HH)2(NCH)(CN){1|N<3>,4|H<1>} +Y11 H021 H(C[6]C[6]N[6]H) +Y11 H022 H(C[6]C[6]N[6]H) +Y11 H031 H(C[6]C[6]O[6]H) +Y11 H032 H(C[6]C[6]O[6]H) +Y11 H041 H(C[6]C[6]O[6]H) +Y11 H042 H(C[6]C[6]O[6]H) +Y11 H051 H(C[6]C[6]N[6]H) +Y11 H052 H(C[6]C[6]N[6]H) +Y11 HN09 H(NCC) +Y11 H10 H(CCCN) +Y11 H111 H(CC[6]CH) +Y11 H112 H(CC[6]CH) +Y11 H12 H(C[6]C[6]2C) +Y11 H131 H(C[6]C[6]2H) +Y11 H132 H(C[6]C[6]2H) +Y11 H141 H(C[6]C[6]2H) +Y11 H142 H(C[6]C[6]2H) +Y11 H151 H(C[6]C[6]2H) +Y11 H152 H(C[6]C[6]2H) +Y11 H161 H(C[6]C[6]2H) +Y11 H162 H(C[6]C[6]2H) +Y11 H171 H(C[6]C[6]2H) +Y11 H172 H(C[6]C[6]2H) +Y11 HN20 H(NC[6]C) +Y11 H211 H(C[6]C[6]2H) +Y11 H212 H(C[6]C[6]2H) +Y11 H221 H(C[6]C[6]N[6]H) +Y11 H222 H(C[6]C[6]N[6]H) +Y11 H231 H(C[6]C[6]N[6]H) +Y11 H232 H(C[6]C[6]N[6]H) +Y11 H241 H(C[6]C[6]2H) +Y11 H242 H(C[6]C[6]2H) +Y11 H261 H(CN[6]HH) +Y11 H262 H(CN[6]HH) +Y11 H263 H(CN[6]HH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -Y11 C14 C15 SINGLE n 1.517 0.0112 1.517 0.0112 -Y11 C15 C16 SINGLE n 1.516 0.0136 1.516 0.0136 -Y11 C13 C14 SINGLE n 1.527 0.0100 1.527 0.0100 -Y11 C12 C13 SINGLE n 1.524 0.0100 1.524 0.0100 -Y11 C16 C17 SINGLE n 1.527 0.0100 1.527 0.0100 -Y11 C12 C17 SINGLE n 1.524 0.0100 1.524 0.0100 -Y11 C11 C12 SINGLE n 1.529 0.0100 1.529 0.0100 -Y11 C10 C11 SINGLE n 1.530 0.0104 1.530 0.0104 -Y11 C27 N28 TRIPLE n 1.149 0.0200 1.149 0.0200 -Y11 C27 C29 SINGLE n 1.492 0.0152 1.492 0.0152 -Y11 C10 C18 SINGLE n 1.528 0.0147 1.528 0.0147 -Y11 N09 C10 SINGLE n 1.453 0.0100 1.453 0.0100 -Y11 C18 N20 SINGLE n 1.339 0.0100 1.339 0.0100 -Y11 N20 C29 SINGLE n 1.460 0.0139 1.460 0.0139 -Y11 C24 C29 SINGLE n 1.530 0.0107 1.530 0.0107 -Y11 C23 C24 SINGLE n 1.516 0.0148 1.516 0.0148 -Y11 C18 O19 DOUBLE n 1.227 0.0100 1.227 0.0100 -Y11 C21 C29 SINGLE n 1.530 0.0107 1.530 0.0107 -Y11 C01 N09 SINGLE n 1.308 0.0200 1.308 0.0200 -Y11 C23 N25 SINGLE n 1.466 0.0134 1.466 0.0134 -Y11 C21 C22 SINGLE n 1.516 0.0148 1.516 0.0148 -Y11 C01 O06 DOUBLE n 1.231 0.0162 1.231 0.0162 -Y11 C01 N08 SINGLE n 1.374 0.0100 1.374 0.0100 -Y11 C22 N25 SINGLE n 1.466 0.0134 1.466 0.0134 -Y11 N25 C26 SINGLE n 1.469 0.0198 1.469 0.0198 -Y11 C05 N08 SINGLE n 1.456 0.0100 1.456 0.0100 -Y11 C04 C05 SINGLE n 1.510 0.0111 1.510 0.0111 -Y11 C02 N08 SINGLE n 1.456 0.0100 1.456 0.0100 -Y11 C04 O07 SINGLE n 1.423 0.0105 1.423 0.0105 -Y11 C02 C03 SINGLE n 1.510 0.0111 1.510 0.0111 -Y11 C03 O07 SINGLE n 1.423 0.0105 1.423 0.0105 -Y11 C02 H021 SINGLE n 1.089 0.0100 0.978 0.0137 -Y11 C02 H022 SINGLE n 1.089 0.0100 0.978 0.0137 -Y11 C03 H031 SINGLE n 1.089 0.0100 0.980 0.0155 -Y11 C03 H032 SINGLE n 1.089 0.0100 0.980 0.0155 -Y11 C04 H041 SINGLE n 1.089 0.0100 0.980 0.0155 -Y11 C04 H042 SINGLE n 1.089 0.0100 0.980 0.0155 -Y11 C05 H051 SINGLE n 1.089 0.0100 0.978 0.0137 -Y11 C05 H052 SINGLE n 1.089 0.0100 0.978 0.0137 -Y11 N09 HN09 SINGLE n 1.016 0.0100 0.869 0.0200 -Y11 C10 H10 SINGLE n 1.089 0.0100 0.991 0.0200 -Y11 C11 H111 SINGLE n 1.089 0.0100 0.981 0.0200 -Y11 C11 H112 SINGLE n 1.089 0.0100 0.981 0.0200 -Y11 C12 H12 SINGLE n 1.089 0.0100 0.983 0.0100 -Y11 C13 H131 SINGLE n 1.089 0.0100 0.978 0.0143 -Y11 C13 H132 SINGLE n 1.089 0.0100 0.978 0.0143 -Y11 C14 H141 SINGLE n 1.089 0.0100 0.982 0.0142 -Y11 C14 H142 SINGLE n 1.089 0.0100 0.982 0.0142 -Y11 C15 H151 SINGLE n 1.089 0.0100 0.981 0.0138 -Y11 C15 H152 SINGLE n 1.089 0.0100 0.981 0.0138 -Y11 C16 H161 SINGLE n 1.089 0.0100 0.982 0.0142 -Y11 C16 H162 SINGLE n 1.089 0.0100 0.982 0.0142 -Y11 C17 H171 SINGLE n 1.089 0.0100 0.978 0.0143 -Y11 C17 H172 SINGLE n 1.089 0.0100 0.978 0.0143 -Y11 N20 HN20 SINGLE n 1.016 0.0100 0.872 0.0200 -Y11 C21 H211 SINGLE n 1.089 0.0100 0.981 0.0166 -Y11 C21 H212 SINGLE n 1.089 0.0100 0.981 0.0166 -Y11 C22 H221 SINGLE n 1.089 0.0100 0.973 0.0129 -Y11 C22 H222 SINGLE n 1.089 0.0100 0.973 0.0129 -Y11 C23 H231 SINGLE n 1.089 0.0100 0.973 0.0129 -Y11 C23 H232 SINGLE n 1.089 0.0100 0.973 0.0129 -Y11 C24 H241 SINGLE n 1.089 0.0100 0.981 0.0166 -Y11 C24 H242 SINGLE n 1.089 0.0100 0.981 0.0166 -Y11 C26 H261 SINGLE n 1.089 0.0100 0.975 0.0100 -Y11 C26 H262 SINGLE n 1.089 0.0100 0.975 0.0100 -Y11 C26 H263 SINGLE n 1.089 0.0100 0.975 0.0100 +Y11 C14 C15 SINGLE n 1.515 0.0150 1.515 0.0150 +Y11 C15 C16 SINGLE n 1.515 0.0198 1.515 0.0198 +Y11 C13 C14 SINGLE n 1.525 0.0173 1.525 0.0173 +Y11 C12 C13 SINGLE n 1.530 0.0100 1.530 0.0100 +Y11 C16 C17 SINGLE n 1.525 0.0173 1.525 0.0173 +Y11 C12 C17 SINGLE n 1.530 0.0100 1.530 0.0100 +Y11 C11 C12 SINGLE n 1.527 0.0100 1.527 0.0100 +Y11 C10 C11 SINGLE n 1.531 0.0125 1.531 0.0125 +Y11 C27 N28 TRIPLE n 1.138 0.0100 1.138 0.0100 +Y11 C27 C29 SINGLE n 1.476 0.0100 1.476 0.0100 +Y11 C10 C18 SINGLE n 1.529 0.0108 1.529 0.0108 +Y11 N09 C10 SINGLE n 1.447 0.0192 1.447 0.0192 +Y11 C18 N20 SINGLE n 1.339 0.0100 1.339 0.0100 +Y11 N20 C29 SINGLE n 1.461 0.0138 1.461 0.0138 +Y11 C24 C29 SINGLE n 1.537 0.0100 1.537 0.0100 +Y11 C23 C24 SINGLE n 1.517 0.0131 1.517 0.0131 +Y11 C18 O19 DOUBLE n 1.230 0.0100 1.230 0.0100 +Y11 C21 C29 SINGLE n 1.537 0.0100 1.537 0.0100 +Y11 C01 N09 SINGLE n 1.343 0.0140 1.343 0.0140 +Y11 C23 N25 SINGLE n 1.466 0.0134 1.466 0.0134 +Y11 C21 C22 SINGLE n 1.517 0.0131 1.517 0.0131 +Y11 C01 O06 DOUBLE n 1.230 0.0152 1.230 0.0152 +Y11 C01 N08 SINGLE n 1.347 0.0129 1.347 0.0129 +Y11 C22 N25 SINGLE n 1.466 0.0134 1.466 0.0134 +Y11 N25 C26 SINGLE n 1.469 0.0198 1.469 0.0198 +Y11 C05 N08 SINGLE n 1.461 0.0100 1.461 0.0100 +Y11 C04 C05 SINGLE n 1.511 0.0108 1.511 0.0108 +Y11 C02 N08 SINGLE n 1.461 0.0100 1.461 0.0100 +Y11 C04 O07 SINGLE n 1.423 0.0108 1.423 0.0108 +Y11 C02 C03 SINGLE n 1.511 0.0108 1.511 0.0108 +Y11 C03 O07 SINGLE n 1.423 0.0108 1.423 0.0108 +Y11 C02 H021 SINGLE n 1.092 0.0100 0.981 0.0159 +Y11 C02 H022 SINGLE n 1.092 0.0100 0.981 0.0159 +Y11 C03 H031 SINGLE n 1.092 0.0100 0.979 0.0170 +Y11 C03 H032 SINGLE n 1.092 0.0100 0.979 0.0170 +Y11 C04 H041 SINGLE n 1.092 0.0100 0.979 0.0170 +Y11 C04 H042 SINGLE n 1.092 0.0100 0.979 0.0170 +Y11 C05 H051 SINGLE n 1.092 0.0100 0.981 0.0159 +Y11 C05 H052 SINGLE n 1.092 0.0100 0.981 0.0159 +Y11 N09 HN09 SINGLE n 1.013 0.0120 0.876 0.0200 +Y11 C10 H10 SINGLE n 1.092 0.0100 0.995 0.0153 +Y11 C11 H111 SINGLE n 1.092 0.0100 0.987 0.0100 +Y11 C11 H112 SINGLE n 1.092 0.0100 0.987 0.0100 +Y11 C12 H12 SINGLE n 1.092 0.0100 0.981 0.0200 +Y11 C13 H131 SINGLE n 1.092 0.0100 0.979 0.0138 +Y11 C13 H132 SINGLE n 1.092 0.0100 0.979 0.0138 +Y11 C14 H141 SINGLE n 1.092 0.0100 0.983 0.0126 +Y11 C14 H142 SINGLE n 1.092 0.0100 0.983 0.0126 +Y11 C15 H151 SINGLE n 1.092 0.0100 0.982 0.0143 +Y11 C15 H152 SINGLE n 1.092 0.0100 0.982 0.0143 +Y11 C16 H161 SINGLE n 1.092 0.0100 0.983 0.0126 +Y11 C16 H162 SINGLE n 1.092 0.0100 0.983 0.0126 +Y11 C17 H171 SINGLE n 1.092 0.0100 0.979 0.0138 +Y11 C17 H172 SINGLE n 1.092 0.0100 0.979 0.0138 +Y11 N20 HN20 SINGLE n 1.013 0.0120 0.871 0.0200 +Y11 C21 H211 SINGLE n 1.092 0.0100 0.990 0.0100 +Y11 C21 H212 SINGLE n 1.092 0.0100 0.990 0.0100 +Y11 C22 H221 SINGLE n 1.092 0.0100 0.990 0.0100 +Y11 C22 H222 SINGLE n 1.092 0.0100 0.990 0.0100 +Y11 C23 H231 SINGLE n 1.092 0.0100 0.990 0.0100 +Y11 C23 H232 SINGLE n 1.092 0.0100 0.990 0.0100 +Y11 C24 H241 SINGLE n 1.092 0.0100 0.990 0.0100 +Y11 C24 H242 SINGLE n 1.092 0.0100 0.990 0.0100 +Y11 C26 H261 SINGLE n 1.092 0.0100 0.980 0.0200 +Y11 C26 H262 SINGLE n 1.092 0.0100 0.980 0.0200 +Y11 C26 H263 SINGLE n 1.092 0.0100 0.980 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -168,134 +238,135 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -Y11 N09 C01 O06 121.908 2.56 -Y11 N09 C01 N08 117.254 1.50 -Y11 O06 C01 N08 120.838 1.50 -Y11 N08 C02 C03 109.656 1.50 -Y11 N08 C02 H021 109.688 1.50 -Y11 N08 C02 H022 109.688 1.50 -Y11 C03 C02 H021 109.668 1.50 -Y11 C03 C02 H022 109.668 1.50 -Y11 H021 C02 H022 108.316 1.50 -Y11 C02 C03 O07 111.652 1.50 -Y11 C02 C03 H031 109.301 1.50 -Y11 C02 C03 H032 109.301 1.50 -Y11 O07 C03 H031 109.195 1.50 -Y11 O07 C03 H032 109.195 1.50 -Y11 H031 C03 H032 108.175 1.50 -Y11 C05 C04 O07 111.652 1.50 -Y11 C05 C04 H041 109.301 1.50 -Y11 C05 C04 H042 109.301 1.50 -Y11 O07 C04 H041 109.195 1.50 -Y11 O07 C04 H042 109.195 1.50 -Y11 H041 C04 H042 108.175 1.50 -Y11 N08 C05 C04 109.656 1.50 -Y11 N08 C05 H051 109.688 1.50 -Y11 N08 C05 H052 109.688 1.50 -Y11 C04 C05 H051 109.668 1.50 -Y11 C04 C05 H052 109.668 1.50 -Y11 H051 C05 H052 108.316 1.50 -Y11 C04 O07 C03 109.829 1.50 -Y11 C01 N08 C05 123.453 3.00 -Y11 C01 N08 C02 123.453 3.00 -Y11 C05 N08 C02 113.094 1.50 -Y11 C10 N09 C01 122.098 1.69 -Y11 C10 N09 HN09 118.947 1.91 -Y11 C01 N09 HN09 118.955 2.02 -Y11 C11 C10 C18 111.715 1.50 -Y11 C11 C10 N09 110.958 1.58 -Y11 C11 C10 H10 108.224 1.50 -Y11 C18 C10 N09 111.445 2.83 -Y11 C18 C10 H10 108.109 1.50 -Y11 N09 C10 H10 108.209 1.50 -Y11 C12 C11 C10 113.198 2.74 -Y11 C12 C11 H111 108.361 1.50 -Y11 C12 C11 H112 108.361 1.50 -Y11 C10 C11 H111 108.621 1.50 -Y11 C10 C11 H112 108.621 1.50 -Y11 H111 C11 H112 107.474 1.50 -Y11 C13 C12 C17 109.635 1.50 -Y11 C13 C12 C11 111.907 1.50 -Y11 C13 C12 H12 107.897 1.50 -Y11 C17 C12 C11 111.907 1.50 -Y11 C17 C12 H12 107.897 1.50 -Y11 C11 C12 H12 107.292 1.50 -Y11 C14 C13 C12 112.229 1.50 -Y11 C14 C13 H131 109.267 1.50 -Y11 C14 C13 H132 109.267 1.50 -Y11 C12 C13 H131 109.293 1.50 -Y11 C12 C13 H132 109.293 1.50 -Y11 H131 C13 H132 107.919 1.50 -Y11 C15 C14 C13 111.360 1.50 -Y11 C15 C14 H141 109.386 1.50 -Y11 C15 C14 H142 109.386 1.50 -Y11 C13 C14 H141 109.388 1.50 -Y11 C13 C14 H142 109.388 1.50 -Y11 H141 C14 H142 108.036 1.50 -Y11 C14 C15 C16 111.038 1.50 -Y11 C14 C15 H151 109.386 1.50 -Y11 C14 C15 H152 109.386 1.50 -Y11 C16 C15 H151 109.386 1.50 -Y11 C16 C15 H152 109.386 1.50 -Y11 H151 C15 H152 108.036 1.50 -Y11 C15 C16 C17 111.360 1.50 -Y11 C15 C16 H161 109.386 1.50 -Y11 C15 C16 H162 109.386 1.50 -Y11 C17 C16 H161 109.388 1.50 -Y11 C17 C16 H162 109.388 1.50 -Y11 H161 C16 H162 108.036 1.50 -Y11 C16 C17 C12 112.229 1.50 -Y11 C16 C17 H171 109.267 1.50 -Y11 C16 C17 H172 109.267 1.50 -Y11 C12 C17 H171 109.293 1.50 -Y11 C12 C17 H172 109.293 1.50 -Y11 H171 C17 H172 107.919 1.50 -Y11 C10 C18 N20 116.031 2.03 -Y11 C10 C18 O19 121.146 1.62 -Y11 N20 C18 O19 122.823 1.56 -Y11 C18 N20 C29 122.879 2.85 -Y11 C18 N20 HN20 118.690 2.17 -Y11 C29 N20 HN20 118.431 2.10 -Y11 C29 C21 C22 111.124 1.57 -Y11 C29 C21 H211 108.997 1.50 -Y11 C29 C21 H212 108.997 1.50 -Y11 C22 C21 H211 109.199 1.50 -Y11 C22 C21 H212 109.199 1.50 -Y11 H211 C21 H212 108.019 1.50 -Y11 C21 C22 N25 111.082 1.50 -Y11 C21 C22 H221 109.499 1.50 -Y11 C21 C22 H222 109.499 1.50 -Y11 N25 C22 H221 109.332 1.50 -Y11 N25 C22 H222 109.332 1.50 -Y11 H221 C22 H222 108.159 1.50 -Y11 C24 C23 N25 111.082 1.50 -Y11 C24 C23 H231 109.499 1.50 -Y11 C24 C23 H232 109.499 1.50 -Y11 N25 C23 H231 109.332 1.50 -Y11 N25 C23 H232 109.332 1.50 -Y11 H231 C23 H232 108.159 1.50 -Y11 C29 C24 C23 111.124 1.57 -Y11 C29 C24 H241 108.997 1.50 -Y11 C29 C24 H242 108.997 1.50 -Y11 C23 C24 H241 109.199 1.50 -Y11 C23 C24 H242 109.199 1.50 -Y11 H241 C24 H242 108.019 1.50 -Y11 C23 N25 C22 110.517 1.50 -Y11 C23 N25 C26 110.379 1.50 -Y11 C22 N25 C26 110.379 1.50 -Y11 N25 C26 H261 109.526 1.50 -Y11 N25 C26 H262 109.526 1.50 -Y11 N25 C26 H263 109.526 1.50 -Y11 H261 C26 H262 109.428 1.50 -Y11 H261 C26 H263 109.428 1.50 -Y11 H262 C26 H263 109.428 1.50 -Y11 N28 C27 C29 177.116 1.87 -Y11 C27 C29 N20 109.471 3.00 -Y11 C27 C29 C24 109.549 1.94 -Y11 C27 C29 C21 109.549 1.94 -Y11 N20 C29 C24 110.829 2.03 -Y11 N20 C29 C21 110.829 2.03 -Y11 C24 C29 C21 110.114 1.50 +Y11 N09 C01 O06 121.830 3.00 +Y11 N09 C01 N08 117.457 2.64 +Y11 O06 C01 N08 120.713 2.33 +Y11 N08 C02 C03 109.609 1.50 +Y11 N08 C02 H021 109.639 1.50 +Y11 N08 C02 H022 109.639 1.50 +Y11 C03 C02 H021 109.683 1.50 +Y11 C03 C02 H022 109.683 1.50 +Y11 H021 C02 H022 108.330 1.71 +Y11 C02 C03 O07 111.608 1.50 +Y11 C02 C03 H031 109.319 1.50 +Y11 C02 C03 H032 109.319 1.50 +Y11 O07 C03 H031 109.192 1.50 +Y11 O07 C03 H032 109.192 1.50 +Y11 H031 C03 H032 108.237 1.54 +Y11 C05 C04 O07 111.608 1.50 +Y11 C05 C04 H041 109.319 1.50 +Y11 C05 C04 H042 109.319 1.50 +Y11 O07 C04 H041 109.192 1.50 +Y11 O07 C04 H042 109.192 1.50 +Y11 H041 C04 H042 108.237 1.54 +Y11 N08 C05 C04 109.609 1.50 +Y11 N08 C05 H051 109.639 1.50 +Y11 N08 C05 H052 109.639 1.50 +Y11 C04 C05 H051 109.683 1.50 +Y11 C04 C05 H052 109.683 1.50 +Y11 H051 C05 H052 108.330 1.71 +Y11 C04 O07 C03 109.840 1.50 +Y11 C01 N08 C05 123.194 3.00 +Y11 C01 N08 C02 123.194 3.00 +Y11 C05 N08 C02 113.612 1.50 +Y11 C10 N09 C01 121.884 3.00 +Y11 C10 N09 HN09 118.876 3.00 +Y11 C01 N09 HN09 119.240 3.00 +Y11 C11 C10 C18 111.060 3.00 +Y11 C11 C10 N09 111.413 1.50 +Y11 C11 C10 H10 108.516 1.50 +Y11 C18 C10 N09 111.290 3.00 +Y11 C18 C10 H10 108.193 1.61 +Y11 N09 C10 H10 108.164 1.50 +Y11 C12 C11 C10 113.924 1.50 +Y11 C12 C11 H111 108.821 1.50 +Y11 C12 C11 H112 108.821 1.50 +Y11 C10 C11 H111 108.914 1.50 +Y11 C10 C11 H112 108.914 1.50 +Y11 H111 C11 H112 107.697 1.50 +Y11 C13 C12 C17 109.852 1.50 +Y11 C13 C12 C11 111.695 1.50 +Y11 C13 C12 H12 107.682 1.50 +Y11 C17 C12 C11 111.695 1.50 +Y11 C17 C12 H12 107.682 1.50 +Y11 C11 C12 H12 107.519 1.50 +Y11 C14 C13 C12 112.416 1.81 +Y11 C14 C13 H131 109.268 1.50 +Y11 C14 C13 H132 109.268 1.50 +Y11 C12 C13 H131 109.150 1.50 +Y11 C12 C13 H132 109.150 1.50 +Y11 H131 C13 H132 107.916 1.50 +Y11 C15 C14 C13 111.387 2.17 +Y11 C15 C14 H141 109.360 1.50 +Y11 C15 C14 H142 109.360 1.50 +Y11 C13 C14 H141 109.341 1.50 +Y11 C13 C14 H142 109.341 1.50 +Y11 H141 C14 H142 108.037 1.50 +Y11 C14 C15 C16 111.147 2.99 +Y11 C14 C15 H151 109.360 1.50 +Y11 C14 C15 H152 109.360 1.50 +Y11 C16 C15 H151 109.360 1.50 +Y11 C16 C15 H152 109.360 1.50 +Y11 H151 C15 H152 108.037 1.50 +Y11 C15 C16 C17 111.387 2.17 +Y11 C15 C16 H161 109.360 1.50 +Y11 C15 C16 H162 109.360 1.50 +Y11 C17 C16 H161 109.341 1.50 +Y11 C17 C16 H162 109.341 1.50 +Y11 H161 C16 H162 108.037 1.50 +Y11 C16 C17 C12 112.416 1.81 +Y11 C16 C17 H171 109.268 1.50 +Y11 C16 C17 H172 109.268 1.50 +Y11 C12 C17 H171 109.150 1.50 +Y11 C12 C17 H172 109.150 1.50 +Y11 H171 C17 H172 107.916 1.50 +Y11 C10 C18 N20 116.470 2.65 +Y11 C10 C18 O19 120.933 1.97 +Y11 N20 C18 O19 122.597 1.50 +Y11 C18 N20 C29 122.738 3.00 +Y11 C18 N20 HN20 119.323 1.50 +Y11 C29 N20 HN20 117.939 3.00 +Y11 C29 C21 C22 112.348 1.50 +Y11 C29 C21 H211 109.241 1.50 +Y11 C29 C21 H212 109.241 1.50 +Y11 C22 C21 H211 109.211 1.50 +Y11 C22 C21 H212 109.211 1.50 +Y11 H211 C21 H212 107.944 1.50 +Y11 C21 C22 N25 111.017 1.50 +Y11 C21 C22 H221 109.490 1.50 +Y11 C21 C22 H222 109.490 1.50 +Y11 N25 C22 H221 109.333 1.50 +Y11 N25 C22 H222 109.333 1.50 +Y11 H221 C22 H222 108.220 1.50 +Y11 C24 C23 N25 111.017 1.50 +Y11 C24 C23 H231 109.490 1.50 +Y11 C24 C23 H232 109.490 1.50 +Y11 N25 C23 H231 109.333 1.50 +Y11 N25 C23 H232 109.333 1.50 +Y11 H231 C23 H232 108.220 1.50 +Y11 C29 C24 C23 112.348 1.50 +Y11 C29 C24 H241 109.241 1.50 +Y11 C29 C24 H242 109.241 1.50 +Y11 C23 C24 H241 109.211 1.50 +Y11 C23 C24 H242 109.211 1.50 +Y11 H241 C24 H242 107.944 1.50 +Y11 C23 N25 C22 110.517 1.50 +Y11 C23 N25 C26 110.377 1.50 +Y11 C22 N25 C26 110.377 1.50 +Y11 N25 C26 H261 109.514 1.50 +Y11 N25 C26 H262 109.514 1.50 +Y11 N25 C26 H263 109.514 1.50 +Y11 H261 C26 H262 109.444 1.72 +Y11 H261 C26 H263 109.444 1.72 +Y11 H262 C26 H263 109.444 1.72 +Y11 N28 C27 C29 180.000 3.00 +Y11 C27 C29 N20 108.347 1.50 +Y11 C27 C29 C24 108.540 2.80 +Y11 C27 C29 C21 108.540 2.80 +Y11 N20 C29 C24 110.887 3.00 +Y11 N20 C29 C21 110.887 3.00 +Y11 C24 C29 C21 109.422 2.08 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -306,33 +377,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -Y11 sp2_sp2_9 N09 C01 N08 C05 180.000 5.0 2 -Y11 sp2_sp2_7 O06 C01 N09 C10 0.000 5.0 2 -Y11 sp3_sp3_110 C10 C11 C12 C13 -60.000 10.0 3 -Y11 sp3_sp3_22 C11 C12 C13 C14 180.000 10.0 3 -Y11 sp3_sp3_103 C11 C12 C17 C16 60.000 10.0 3 -Y11 sp3_sp3_25 C12 C13 C14 C15 -60.000 10.0 3 -Y11 sp3_sp3_34 C13 C14 C15 C16 60.000 10.0 3 -Y11 sp3_sp3_43 C14 C15 C16 C17 -60.000 10.0 3 -Y11 sp3_sp3_52 C15 C16 C17 C12 60.000 10.0 3 -Y11 sp2_sp2_1 C10 C18 N20 C29 180.000 5.0 2 -Y11 sp2_sp3_26 C18 N20 C29 C27 120.000 10.0 6 -Y11 sp3_sp3_142 N08 C02 C03 O07 180.000 10.0 3 -Y11 sp2_sp3_4 C01 N08 C02 C03 180.000 10.0 6 -Y11 sp3_sp3_127 C29 C21 C22 N25 180.000 10.0 3 -Y11 sp3_sp3_63 C22 C21 C29 C27 -60.000 10.0 3 -Y11 sp3_sp3_95 C21 C22 N25 C26 180.000 10.0 3 -Y11 sp3_sp3_79 N25 C23 C24 C29 60.000 10.0 3 -Y11 sp3_sp3_89 C24 C23 N25 C26 60.000 10.0 3 -Y11 sp3_sp3_71 C23 C24 C29 C27 60.000 10.0 3 -Y11 sp3_sp3_137 H261 C26 N25 C23 -60.000 10.0 3 -Y11 sp3_sp3_13 C02 C03 O07 C04 60.000 10.0 3 -Y11 sp3_sp3_1 O07 C04 C05 N08 60.000 10.0 3 -Y11 sp3_sp3_10 C05 C04 O07 C03 -60.000 10.0 3 -Y11 sp2_sp3_10 C01 N08 C05 C04 180.000 10.0 6 -Y11 sp2_sp3_19 C01 N09 C10 C11 0.000 10.0 6 -Y11 sp3_sp3_118 C18 C10 C11 C12 180.000 10.0 3 -Y11 sp2_sp3_13 N20 C18 C10 C11 0.000 10.0 6 +Y11 sp2_sp2_1 N09 C01 N08 C05 180.000 5.0 2 +Y11 sp2_sp2_2 O06 C01 N09 C10 0.000 5.0 2 +Y11 sp3_sp3_1 C10 C11 C12 C13 -60.000 10.0 3 +Y11 sp3_sp3_2 C11 C12 C13 C14 180.000 10.0 3 +Y11 sp3_sp3_3 C11 C12 C17 C16 60.000 10.0 3 +Y11 sp3_sp3_4 C12 C13 C14 C15 -60.000 10.0 3 +Y11 sp3_sp3_5 C13 C14 C15 C16 60.000 10.0 3 +Y11 sp3_sp3_6 C14 C15 C16 C17 -60.000 10.0 3 +Y11 sp3_sp3_7 C15 C16 C17 C12 60.000 10.0 3 +Y11 sp2_sp2_3 C10 C18 N20 C29 180.000 5.0 2 +Y11 sp2_sp3_1 C18 N20 C29 C27 120.000 20.0 6 +Y11 sp3_sp3_8 N08 C02 C03 O07 180.000 10.0 3 +Y11 sp2_sp3_2 C01 N08 C02 C03 180.000 20.0 6 +Y11 sp3_sp3_9 C29 C21 C22 N25 180.000 10.0 3 +Y11 sp3_sp3_10 C22 C21 C29 C27 -60.000 10.0 3 +Y11 sp3_sp3_11 C21 C22 N25 C26 180.000 10.0 3 +Y11 sp3_sp3_12 N25 C23 C24 C29 60.000 10.0 3 +Y11 sp3_sp3_13 C24 C23 N25 C26 60.000 10.0 3 +Y11 sp3_sp3_14 C23 C24 C29 C27 60.000 10.0 3 +Y11 sp3_sp3_15 H261 C26 N25 C23 -60.000 10.0 3 +Y11 sp3_sp3_16 C02 C03 O07 C04 60.000 10.0 3 +Y11 sp3_sp3_17 O07 C04 C05 N08 60.000 10.0 3 +Y11 sp3_sp3_18 C05 C04 O07 C03 -60.000 10.0 3 +Y11 sp2_sp3_3 C01 N08 C05 C04 180.000 20.0 6 +Y11 sp2_sp3_4 C01 N09 C10 C11 0.000 20.0 6 +Y11 sp3_sp3_19 C18 C10 C11 C12 180.000 10.0 3 +Y11 sp2_sp3_5 N20 C18 C10 C11 0.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -341,54 +413,81 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -Y11 chir_1 C10 N09 C18 C11 positive -Y11 chir_2 C12 C11 C13 C17 both -Y11 chir_3 N25 C23 C22 C26 both -Y11 chir_4 C29 N20 C27 C24 both +Y11 chir_1 C10 N09 C18 C11 positive +Y11 chir_2 C12 C11 C13 C17 both +Y11 chir_3 N25 C23 C22 C26 both +Y11 chir_4 C29 N20 C27 C24 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -Y11 plan-1 C01 0.020 -Y11 plan-1 N08 0.020 -Y11 plan-1 N09 0.020 -Y11 plan-1 O06 0.020 -Y11 plan-2 C01 0.020 -Y11 plan-2 C02 0.020 -Y11 plan-2 C05 0.020 -Y11 plan-2 N08 0.020 -Y11 plan-3 C01 0.020 -Y11 plan-3 C10 0.020 -Y11 plan-3 HN09 0.020 -Y11 plan-3 N09 0.020 -Y11 plan-4 C10 0.020 -Y11 plan-4 C18 0.020 -Y11 plan-4 N20 0.020 -Y11 plan-4 O19 0.020 -Y11 plan-5 C18 0.020 -Y11 plan-5 C29 0.020 -Y11 plan-5 HN20 0.020 -Y11 plan-5 N20 0.020 +Y11 plan-1 C01 0.020 +Y11 plan-1 N08 0.020 +Y11 plan-1 N09 0.020 +Y11 plan-1 O06 0.020 +Y11 plan-2 C01 0.020 +Y11 plan-2 C02 0.020 +Y11 plan-2 C05 0.020 +Y11 plan-2 N08 0.020 +Y11 plan-3 C01 0.020 +Y11 plan-3 C10 0.020 +Y11 plan-3 HN09 0.020 +Y11 plan-3 N09 0.020 +Y11 plan-4 C10 0.020 +Y11 plan-4 C18 0.020 +Y11 plan-4 N20 0.020 +Y11 plan-4 O19 0.020 +Y11 plan-5 C18 0.020 +Y11 plan-5 C29 0.020 +Y11 plan-5 HN20 0.020 +Y11 plan-5 N20 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +Y11 ring-1 C12 NO +Y11 ring-1 C13 NO +Y11 ring-1 C14 NO +Y11 ring-1 C15 NO +Y11 ring-1 C16 NO +Y11 ring-1 C17 NO +Y11 ring-2 C02 NO +Y11 ring-2 C03 NO +Y11 ring-2 C04 NO +Y11 ring-2 C05 NO +Y11 ring-2 O07 NO +Y11 ring-2 N08 NO +Y11 ring-3 C21 NO +Y11 ring-3 C22 NO +Y11 ring-3 C23 NO +Y11 ring-3 C24 NO +Y11 ring-3 N25 NO +Y11 ring-3 C29 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -Y11 SMILES ACDLabs 10.04 O=C(NC(C(=O)NC1(C#N)CCN(C)CC1)CC2CCCCC2)N3CCOCC3 -Y11 SMILES_CANONICAL CACTVS 3.341 CN1CCC(CC1)(NC(=O)[C@H](CC2CCCCC2)NC(=O)N3CCOCC3)C#N -Y11 SMILES CACTVS 3.341 CN1CCC(CC1)(NC(=O)[CH](CC2CCCCC2)NC(=O)N3CCOCC3)C#N -Y11 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN1CCC(CC1)(C#N)NC(=O)[C@H](CC2CCCCC2)NC(=O)N3CCOCC3 -Y11 SMILES "OpenEye OEToolkits" 1.5.0 CN1CCC(CC1)(C#N)NC(=O)C(CC2CCCCC2)NC(=O)N3CCOCC3 -Y11 InChI InChI 1.03 InChI=1S/C21H35N5O3/c1-25-9-7-21(16-22,8-10-25)24-19(27)18(15-17-5-3-2-4-6-17)23-20(28)26-11-13-29-14-12-26/h17-18H,2-15H2,1H3,(H,23,28)(H,24,27)/t18-/m0/s1 -Y11 InChIKey InChI 1.03 IRSOCWQJNYLTDD-SFHVURJKSA-N +Y11 SMILES ACDLabs 10.04 "O=C(NC(C(=O)NC1(C#N)CCN(C)CC1)CC2CCCCC2)N3CCOCC3" +Y11 SMILES_CANONICAL CACTVS 3.341 "CN1CCC(CC1)(NC(=O)[C@H](CC2CCCCC2)NC(=O)N3CCOCC3)C#N" +Y11 SMILES CACTVS 3.341 "CN1CCC(CC1)(NC(=O)[CH](CC2CCCCC2)NC(=O)N3CCOCC3)C#N" +Y11 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1CCC(CC1)(C#N)NC(=O)[C@H](CC2CCCCC2)NC(=O)N3CCOCC3" +Y11 SMILES "OpenEye OEToolkits" 1.5.0 "CN1CCC(CC1)(C#N)NC(=O)C(CC2CCCCC2)NC(=O)N3CCOCC3" +Y11 InChI InChI 1.03 "InChI=1S/C21H35N5O3/c1-25-9-7-21(16-22,8-10-25)24-19(27)18(15-17-5-3-2-4-6-17)23-20(28)26-11-13-29-14-12-26/h17-18H,2-15H2,1H3,(H,23,28)(H,24,27)/t18-/m0/s1" +Y11 InChIKey InChI 1.03 IRSOCWQJNYLTDD-SFHVURJKSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -Y11 acedrg 243 "dictionary generator" -Y11 acedrg_database 11 "data source" -Y11 rdkit 2017.03.2 "Chemoinformatics tool" -Y11 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +Y11 acedrg 326 "dictionary generator" +Y11 acedrg_database 12 "data source" +Y11 rdkit 2023.03.3 "Chemoinformatics tool" +Y11 servalcat 0.4.120 'optimization tool' diff --git a/y/Y14.cif b/y/Y14.cif index ad01eef46..b44d5785b 100644 --- a/y/Y14.cif +++ b/y/Y14.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,174 +7,252 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -Y14 Y14 N-[(1S)-2-{[(3S)-1-benzyl-3-cyanopyrrolidin-3-yl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide NON-POLYMER 71 34 . -# +Y14 Y14 "N-[(1S)-2-{[(3S)-1-benzyl-3-cyanopyrrolidin-3-yl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide" NON-POLYMER 71 34 . + data_comp_Y14 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -Y14 C01 C C 0 61.512 35.950 62.974 -Y14 C02 C CH2 0 59.317 37.072 62.625 -Y14 C03 C CH2 0 59.138 38.082 61.512 -Y14 C04 C CH2 0 59.819 36.502 59.910 -Y14 C05 C CH2 0 59.994 35.454 60.985 -Y14 O06 O O 0 61.516 36.173 64.190 -Y14 O07 O O2 0 58.823 37.458 60.268 -Y14 N08 N NR6 0 60.347 36.108 62.243 -Y14 N09 N NH1 0 62.602 35.466 62.364 -Y14 C10 C CH1 0 63.804 35.052 63.076 -Y14 C11 C CH2 0 64.658 34.112 62.220 -Y14 C12 C CH1 0 63.982 32.821 61.750 -Y14 C13 C CH2 0 64.768 32.155 60.624 -Y14 C14 C CH2 0 64.113 30.859 60.145 -Y14 C15 C CH2 0 63.902 29.887 61.293 -Y14 C16 C CH2 0 63.120 30.532 62.424 -Y14 C17 C CH2 0 63.777 31.830 62.892 -Y14 C18 C C 0 64.608 36.287 63.500 -Y14 O19 O O 0 65.035 37.052 62.638 -Y14 C20 C CH2 0 65.380 37.635 66.942 -Y14 C21 C CH2 0 64.675 38.962 65.191 -Y14 C22 C CH2 0 63.562 38.923 66.224 -Y14 N23 N NH1 0 64.783 36.484 64.821 -Y14 N24 N NT 0 63.974 37.971 67.234 -Y14 C25 C CH2 0 63.756 38.446 68.600 -Y14 C26 C CR6 0 64.061 37.408 69.653 -Y14 C27 C CR16 0 65.164 37.548 70.487 -Y14 C28 C CR16 0 65.441 36.591 71.455 -Y14 C29 C CR16 0 64.620 35.490 71.598 -Y14 C30 C CR16 0 63.522 35.343 70.776 -Y14 C31 C CR16 0 63.242 36.298 69.806 -Y14 C32 C CSP 0 66.846 37.757 64.976 -Y14 N33 N NSP 0 67.925 37.848 64.592 -Y14 C34 C CT 0 65.447 37.654 65.415 -Y14 H021 H H 0 59.567 37.536 63.448 -Y14 H022 H H 0 58.473 36.604 62.781 -Y14 H031 H H 0 58.418 38.701 61.752 -Y14 H032 H H 0 59.964 38.600 61.411 -Y14 H041 H H 0 59.561 36.066 59.072 -Y14 H042 H H 0 60.672 36.963 59.765 -Y14 H051 H H 0 60.684 34.816 60.719 -Y14 H052 H H 0 59.156 34.963 61.099 -Y14 HN09 H H 0 62.629 35.447 61.499 -Y14 H10 H H 0 63.530 34.557 63.888 -Y14 H111 H H 0 65.458 33.868 62.733 -Y14 H112 H H 0 64.959 34.604 61.427 -Y14 H12 H H 0 63.098 33.061 61.396 -Y14 H131 H H 0 64.838 32.775 59.871 -Y14 H132 H H 0 65.674 31.960 60.936 -Y14 H141 H H 0 64.682 30.440 59.464 -Y14 H142 H H 0 63.247 31.066 59.731 -Y14 H151 H H 0 64.773 29.587 61.630 -Y14 H152 H H 0 63.415 29.100 60.968 -Y14 H161 H H 0 63.064 29.906 63.178 -Y14 H162 H H 0 62.206 30.722 62.119 -Y14 H171 H H 0 63.215 32.242 63.579 -Y14 H172 H H 0 64.642 31.624 63.298 -Y14 H201 H H 0 65.988 38.300 67.329 -Y14 H202 H H 0 65.609 36.748 67.291 -Y14 H211 H H 0 65.261 39.739 65.336 -Y14 H212 H H 0 64.308 39.004 64.279 -Y14 H221 H H 0 62.718 38.638 65.809 -Y14 H222 H H 0 63.428 39.816 66.615 -Y14 HN23 H H 0 64.486 35.874 65.368 -Y14 H251 H H 0 62.826 38.722 68.690 -Y14 H252 H H 0 64.314 39.230 68.752 -Y14 H27 H H 0 65.731 38.297 70.395 -Y14 H28 H H 0 66.193 36.694 72.017 -Y14 H29 H H 0 64.809 34.841 72.256 -Y14 H30 H H 0 62.960 34.591 70.872 -Y14 H31 H H 0 62.489 36.190 69.247 +Y14 C01 C01 C C 0 61.205 36.079 62.454 +Y14 C02 C02 C CH2 0 58.913 36.701 61.729 +Y14 C03 C03 C CH2 0 58.589 37.523 60.496 +Y14 C04 C04 C CH2 0 59.868 36.053 59.115 +Y14 C05 C05 C CH2 0 60.210 35.181 60.305 +Y14 O06 O06 O O 0 60.936 36.328 63.638 +Y14 O07 O07 O O2 0 58.627 36.743 59.296 +Y14 N08 N08 N NH0 0 60.183 35.976 61.545 +Y14 N09 N09 N NH1 0 62.496 35.771 62.149 +Y14 C10 C10 C CH1 0 63.549 35.389 63.108 +Y14 C11 C11 C CH2 0 64.558 34.373 62.531 +Y14 C12 C12 C CH1 0 63.979 33.065 61.961 +Y14 C13 C13 C CH2 0 64.962 32.379 60.993 +Y14 C14 C14 C CH2 0 64.421 31.064 60.394 +Y14 C15 C15 C CH2 0 63.926 30.091 61.461 +Y14 C16 C16 C CH2 0 62.974 30.746 62.471 +Y14 C17 C17 C CH2 0 63.532 32.065 63.046 +Y14 C18 C18 C C 0 64.296 36.637 63.597 +Y14 O19 O19 O O 0 64.591 37.506 62.773 +Y14 C20 C20 C CH2 0 65.528 37.665 67.094 +Y14 C21 C21 C CH2 0 64.449 39.164 65.625 +Y14 C22 C22 C CH2 0 63.627 39.103 66.900 +Y14 N23 N23 N NH1 0 64.597 36.741 64.909 +Y14 N24 N24 N N30 0 64.246 38.038 67.726 +Y14 C25 C25 C CH2 0 64.323 38.346 69.166 +Y14 C26 C26 C CR6 0 64.607 37.169 70.078 +Y14 C27 C27 C CR16 0 65.825 37.042 70.729 +Y14 C28 C28 C CR16 0 66.066 35.962 71.564 +Y14 C29 C29 C CR16 0 65.097 35.007 71.758 +Y14 C30 C30 C CR16 0 63.885 35.124 71.122 +Y14 C31 C31 C CR16 0 63.636 36.201 70.285 +Y14 C32 C32 C CSP 0 66.588 38.129 64.935 +Y14 N33 N33 N NSP 0 67.592 38.330 64.436 +Y14 C34 C34 C CT 0 65.288 37.868 65.581 +Y14 H021 H021 H H 0 58.188 36.061 61.896 +Y14 H022 H022 H H 0 58.971 37.299 62.504 +Y14 H031 H031 H H 0 57.693 37.905 60.596 +Y14 H032 H032 H H 0 59.226 38.265 60.425 +Y14 H041 H041 H H 0 60.588 36.704 58.970 +Y14 H042 H042 H H 0 59.805 35.492 58.315 +Y14 H051 H051 H H 0 61.096 34.784 60.174 +Y14 H052 H052 H H 0 59.561 34.447 60.370 +Y14 HN09 HN09 H H 0 62.759 35.876 61.319 +Y14 H10 H10 H H 0 63.108 34.969 63.894 +Y14 H111 H111 H H 0 65.065 34.829 61.817 +Y14 H112 H112 H H 0 65.206 34.146 63.241 +Y14 H12 H12 H H 0 63.182 33.299 61.437 +Y14 H131 H131 H H 0 65.169 32.995 60.261 +Y14 H132 H132 H H 0 65.799 32.190 61.466 +Y14 H141 H141 H H 0 65.133 30.632 59.871 +Y14 H142 H142 H H 0 63.682 31.270 59.779 +Y14 H151 H151 H H 0 64.699 29.722 61.942 +Y14 H152 H152 H H 0 63.463 29.344 61.023 +Y14 H161 H161 H H 0 62.808 30.118 63.210 +Y14 H162 H162 H H 0 62.113 30.926 62.032 +Y14 H171 H171 H H 0 62.841 32.480 63.601 +Y14 H172 H172 H H 0 64.294 31.860 63.628 +Y14 H201 H201 H H 0 66.265 38.235 67.415 +Y14 H202 H202 H H 0 65.749 36.727 67.289 +Y14 H211 H211 H H 0 63.865 39.217 64.845 +Y14 H212 H212 H H 0 65.031 39.952 65.631 +Y14 H221 H221 H H 0 62.701 38.881 66.702 +Y14 H222 H222 H H 0 63.644 39.964 67.359 +Y14 HN23 HN23 H H 0 64.375 36.086 65.446 +Y14 H251 H251 H H 0 63.468 38.742 69.445 +Y14 H252 H252 H H 0 65.016 39.030 69.305 +Y14 H27 H27 H H 0 66.497 37.693 70.600 +Y14 H28 H28 H H 0 66.900 35.883 72.000 +Y14 H29 H29 H H 0 65.264 34.273 72.327 +Y14 H30 H30 H H 0 63.218 34.469 71.255 +Y14 H31 H31 H H 0 62.800 36.274 69.852 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +Y14 C01 C(N[6]C[6]2)(NCH)(O) +Y14 C02 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +Y14 C03 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +Y14 C04 C[6](C[6]N[6]HH)(O[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +Y14 C05 C[6](C[6]O[6]HH)(N[6]C[6]C)(H)2{1|C<4>,2|H<1>} +Y14 O06 O(CN[6]N) +Y14 O07 O[6](C[6]C[6]HH)2{1|N<3>,4|H<1>} +Y14 N08 N[6](C[6]C[6]HH)2(CNO){1|O<2>,4|H<1>} +Y14 N09 N(CN[6]O)(CCCH)(H) +Y14 C10 C(CC[6]HH)(CNO)(NCH)(H) +Y14 C11 C(C[6]C[6]2H)(CCHN)(H)2 +Y14 C12 C[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,4|H<1>} +Y14 C13 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>} +Y14 C14 C[6](C[6]C[6]HH)2(H)2{2|C<4>,3|H<1>} +Y14 C15 C[6](C[6]C[6]HH)2(H)2{1|C<4>,4|H<1>} +Y14 C16 C[6](C[6]C[6]HH)2(H)2{2|C<4>,3|H<1>} +Y14 C17 C[6](C[6]C[6]CH)(C[6]C[6]HH)(H)2{1|C<4>,4|H<1>} +Y14 C18 C(NC[5]H)(CCHN)(O) +Y14 O19 O(CCN) +Y14 C20 C[5](C[5]C[5]CN)(N[5]C[5]C)(H)2{4|H<1>} +Y14 C21 C[5](C[5]C[5]CN)(C[5]N[5]HH)(H)2{1|C<4>,2|H<1>} +Y14 C22 C[5](C[5]C[5]HH)(N[5]C[5]C)(H)2{1|C<2>,1|N<3>,2|H<1>} +Y14 N23 N(C[5]C[5]2C)(CCO)(H) +Y14 N24 N[5](C[5]C[5]HH)2(CC[6a]HH){1|C<2>,1|N<3>,2|H<1>} +Y14 C25 C(C[6a]C[6a]2)(N[5]C[5]2)(H)2 +Y14 C26 C[6a](C[6a]C[6a]H)2(CN[5]HH){1|C<3>,2|H<1>} +Y14 C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +Y14 C28 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +Y14 C29 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +Y14 C30 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +Y14 C31 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +Y14 C32 C(C[5]C[5]2N)(N) +Y14 N33 N(CC[5]) +Y14 C34 C[5](C[5]C[5]HH)(C[5]N[5]HH)(NCH)(CN){1|C<4>,2|H<1>} +Y14 H021 H(C[6]C[6]N[6]H) +Y14 H022 H(C[6]C[6]N[6]H) +Y14 H031 H(C[6]C[6]O[6]H) +Y14 H032 H(C[6]C[6]O[6]H) +Y14 H041 H(C[6]C[6]O[6]H) +Y14 H042 H(C[6]C[6]O[6]H) +Y14 H051 H(C[6]C[6]N[6]H) +Y14 H052 H(C[6]C[6]N[6]H) +Y14 HN09 H(NCC) +Y14 H10 H(CCCN) +Y14 H111 H(CC[6]CH) +Y14 H112 H(CC[6]CH) +Y14 H12 H(C[6]C[6]2C) +Y14 H131 H(C[6]C[6]2H) +Y14 H132 H(C[6]C[6]2H) +Y14 H141 H(C[6]C[6]2H) +Y14 H142 H(C[6]C[6]2H) +Y14 H151 H(C[6]C[6]2H) +Y14 H152 H(C[6]C[6]2H) +Y14 H161 H(C[6]C[6]2H) +Y14 H162 H(C[6]C[6]2H) +Y14 H171 H(C[6]C[6]2H) +Y14 H172 H(C[6]C[6]2H) +Y14 H201 H(C[5]C[5]N[5]H) +Y14 H202 H(C[5]C[5]N[5]H) +Y14 H211 H(C[5]C[5]2H) +Y14 H212 H(C[5]C[5]2H) +Y14 H221 H(C[5]C[5]N[5]H) +Y14 H222 H(C[5]C[5]N[5]H) +Y14 HN23 H(NC[5]C) +Y14 H251 H(CC[6a]N[5]H) +Y14 H252 H(CC[6a]N[5]H) +Y14 H27 H(C[6a]C[6a]2) +Y14 H28 H(C[6a]C[6a]2) +Y14 H29 H(C[6a]C[6a]2) +Y14 H30 H(C[6a]C[6a]2) +Y14 H31 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -Y14 C04 O07 SINGLE n 1.423 0.0105 1.423 0.0105 -Y14 C04 C05 SINGLE n 1.510 0.0111 1.510 0.0111 -Y14 C03 O07 SINGLE n 1.423 0.0105 1.423 0.0105 -Y14 C05 N08 SINGLE n 1.456 0.0100 1.456 0.0100 -Y14 C13 C14 SINGLE n 1.527 0.0100 1.527 0.0100 -Y14 C14 C15 SINGLE n 1.517 0.0112 1.517 0.0112 -Y14 C02 C03 SINGLE n 1.510 0.0111 1.510 0.0111 -Y14 C12 C13 SINGLE n 1.524 0.0100 1.524 0.0100 -Y14 C02 N08 SINGLE n 1.456 0.0100 1.456 0.0100 -Y14 C01 N08 SINGLE n 1.374 0.0100 1.374 0.0100 -Y14 C15 C16 SINGLE n 1.516 0.0136 1.516 0.0136 -Y14 C11 C12 SINGLE n 1.529 0.0100 1.529 0.0100 -Y14 C12 C17 SINGLE n 1.524 0.0100 1.524 0.0100 -Y14 C01 N09 SINGLE n 1.308 0.0200 1.308 0.0200 -Y14 N09 C10 SINGLE n 1.453 0.0100 1.453 0.0100 -Y14 C10 C11 SINGLE n 1.530 0.0104 1.530 0.0104 -Y14 C16 C17 SINGLE n 1.527 0.0100 1.527 0.0100 -Y14 C01 O06 DOUBLE n 1.231 0.0162 1.231 0.0162 -Y14 C18 O19 DOUBLE n 1.227 0.0100 1.227 0.0100 -Y14 C10 C18 SINGLE n 1.528 0.0147 1.528 0.0147 -Y14 C18 N23 SINGLE n 1.339 0.0100 1.339 0.0100 -Y14 N23 C34 SINGLE n 1.451 0.0179 1.451 0.0179 -Y14 C32 N33 TRIPLE n 1.149 0.0200 1.149 0.0200 -Y14 C32 C34 SINGLE n 1.468 0.0116 1.468 0.0116 -Y14 C21 C34 SINGLE n 1.541 0.0144 1.541 0.0144 -Y14 C21 C22 SINGLE n 1.514 0.0200 1.514 0.0200 -Y14 C20 C34 SINGLE n 1.536 0.0177 1.536 0.0177 -Y14 C22 N24 SINGLE n 1.440 0.0100 1.440 0.0100 -Y14 C20 N24 SINGLE n 1.470 0.0128 1.470 0.0128 -Y14 N24 C25 SINGLE n 1.450 0.0200 1.450 0.0200 -Y14 C25 C26 SINGLE n 1.508 0.0100 1.508 0.0100 -Y14 C26 C31 SINGLE y 1.385 0.0100 1.385 0.0100 -Y14 C30 C31 DOUBLE y 1.386 0.0100 1.386 0.0100 -Y14 C26 C27 DOUBLE y 1.385 0.0100 1.385 0.0100 -Y14 C29 C30 SINGLE y 1.374 0.0127 1.374 0.0127 -Y14 C27 C28 SINGLE y 1.386 0.0100 1.386 0.0100 -Y14 C28 C29 DOUBLE y 1.376 0.0124 1.376 0.0124 -Y14 C02 H021 SINGLE n 1.089 0.0100 0.978 0.0137 -Y14 C02 H022 SINGLE n 1.089 0.0100 0.978 0.0137 -Y14 C03 H031 SINGLE n 1.089 0.0100 0.980 0.0155 -Y14 C03 H032 SINGLE n 1.089 0.0100 0.980 0.0155 -Y14 C04 H041 SINGLE n 1.089 0.0100 0.980 0.0155 -Y14 C04 H042 SINGLE n 1.089 0.0100 0.980 0.0155 -Y14 C05 H051 SINGLE n 1.089 0.0100 0.978 0.0137 -Y14 C05 H052 SINGLE n 1.089 0.0100 0.978 0.0137 -Y14 N09 HN09 SINGLE n 1.016 0.0100 0.869 0.0200 -Y14 C10 H10 SINGLE n 1.089 0.0100 0.991 0.0200 -Y14 C11 H111 SINGLE n 1.089 0.0100 0.981 0.0200 -Y14 C11 H112 SINGLE n 1.089 0.0100 0.981 0.0200 -Y14 C12 H12 SINGLE n 1.089 0.0100 0.983 0.0100 -Y14 C13 H131 SINGLE n 1.089 0.0100 0.978 0.0143 -Y14 C13 H132 SINGLE n 1.089 0.0100 0.978 0.0143 -Y14 C14 H141 SINGLE n 1.089 0.0100 0.982 0.0142 -Y14 C14 H142 SINGLE n 1.089 0.0100 0.982 0.0142 -Y14 C15 H151 SINGLE n 1.089 0.0100 0.981 0.0138 -Y14 C15 H152 SINGLE n 1.089 0.0100 0.981 0.0138 -Y14 C16 H161 SINGLE n 1.089 0.0100 0.982 0.0142 -Y14 C16 H162 SINGLE n 1.089 0.0100 0.982 0.0142 -Y14 C17 H171 SINGLE n 1.089 0.0100 0.978 0.0143 -Y14 C17 H172 SINGLE n 1.089 0.0100 0.978 0.0143 -Y14 C20 H201 SINGLE n 1.089 0.0100 0.980 0.0174 -Y14 C20 H202 SINGLE n 1.089 0.0100 0.980 0.0174 -Y14 C21 H211 SINGLE n 1.089 0.0100 0.984 0.0105 -Y14 C21 H212 SINGLE n 1.089 0.0100 0.984 0.0105 -Y14 C22 H221 SINGLE n 1.089 0.0100 0.983 0.0122 -Y14 C22 H222 SINGLE n 1.089 0.0100 0.983 0.0122 -Y14 N23 HN23 SINGLE n 1.016 0.0100 0.872 0.0200 -Y14 C25 H251 SINGLE n 1.089 0.0100 0.974 0.0143 -Y14 C25 H252 SINGLE n 1.089 0.0100 0.974 0.0143 -Y14 C27 H27 SINGLE n 1.082 0.0130 0.944 0.0174 -Y14 C28 H28 SINGLE n 1.082 0.0130 0.944 0.0175 -Y14 C29 H29 SINGLE n 1.082 0.0130 0.944 0.0161 -Y14 C30 H30 SINGLE n 1.082 0.0130 0.944 0.0175 -Y14 C31 H31 SINGLE n 1.082 0.0130 0.944 0.0174 +Y14 C04 O07 SINGLE n 1.423 0.0108 1.423 0.0108 +Y14 C04 C05 SINGLE n 1.511 0.0108 1.511 0.0108 +Y14 C03 O07 SINGLE n 1.423 0.0108 1.423 0.0108 +Y14 C05 N08 SINGLE n 1.461 0.0100 1.461 0.0100 +Y14 C13 C14 SINGLE n 1.525 0.0173 1.525 0.0173 +Y14 C14 C15 SINGLE n 1.515 0.0150 1.515 0.0150 +Y14 C02 C03 SINGLE n 1.511 0.0108 1.511 0.0108 +Y14 C12 C13 SINGLE n 1.530 0.0100 1.530 0.0100 +Y14 C02 N08 SINGLE n 1.461 0.0100 1.461 0.0100 +Y14 C01 N08 SINGLE n 1.347 0.0129 1.347 0.0129 +Y14 C15 C16 SINGLE n 1.515 0.0198 1.515 0.0198 +Y14 C11 C12 SINGLE n 1.527 0.0100 1.527 0.0100 +Y14 C12 C17 SINGLE n 1.530 0.0100 1.530 0.0100 +Y14 C01 N09 SINGLE n 1.343 0.0140 1.343 0.0140 +Y14 N09 C10 SINGLE n 1.447 0.0192 1.447 0.0192 +Y14 C10 C11 SINGLE n 1.531 0.0125 1.531 0.0125 +Y14 C16 C17 SINGLE n 1.525 0.0173 1.525 0.0173 +Y14 C01 O06 DOUBLE n 1.230 0.0152 1.230 0.0152 +Y14 C18 O19 DOUBLE n 1.231 0.0100 1.231 0.0100 +Y14 C10 C18 SINGLE n 1.529 0.0108 1.529 0.0108 +Y14 C18 N23 SINGLE n 1.339 0.0100 1.339 0.0100 +Y14 N23 C34 SINGLE n 1.450 0.0188 1.450 0.0188 +Y14 C32 N33 TRIPLE n 1.139 0.0100 1.139 0.0100 +Y14 C32 C34 SINGLE n 1.473 0.0100 1.473 0.0100 +Y14 C21 C34 SINGLE n 1.541 0.0140 1.541 0.0140 +Y14 C21 C22 SINGLE n 1.514 0.0191 1.514 0.0191 +Y14 C20 C34 SINGLE n 1.541 0.0142 1.541 0.0142 +Y14 C22 N24 SINGLE n 1.467 0.0132 1.467 0.0132 +Y14 C20 N24 SINGLE n 1.468 0.0118 1.468 0.0118 +Y14 N24 C25 SINGLE n 1.463 0.0100 1.463 0.0100 +Y14 C25 C26 SINGLE n 1.512 0.0100 1.512 0.0100 +Y14 C26 C31 SINGLE y 1.386 0.0100 1.386 0.0100 +Y14 C30 C31 DOUBLE y 1.386 0.0131 1.386 0.0131 +Y14 C26 C27 DOUBLE y 1.386 0.0100 1.386 0.0100 +Y14 C29 C30 SINGLE y 1.375 0.0155 1.375 0.0155 +Y14 C27 C28 SINGLE y 1.386 0.0131 1.386 0.0131 +Y14 C28 C29 DOUBLE y 1.376 0.0151 1.376 0.0151 +Y14 C02 H021 SINGLE n 1.092 0.0100 0.981 0.0159 +Y14 C02 H022 SINGLE n 1.092 0.0100 0.981 0.0159 +Y14 C03 H031 SINGLE n 1.092 0.0100 0.979 0.0170 +Y14 C03 H032 SINGLE n 1.092 0.0100 0.979 0.0170 +Y14 C04 H041 SINGLE n 1.092 0.0100 0.979 0.0170 +Y14 C04 H042 SINGLE n 1.092 0.0100 0.979 0.0170 +Y14 C05 H051 SINGLE n 1.092 0.0100 0.981 0.0159 +Y14 C05 H052 SINGLE n 1.092 0.0100 0.981 0.0159 +Y14 N09 HN09 SINGLE n 1.013 0.0120 0.876 0.0200 +Y14 C10 H10 SINGLE n 1.092 0.0100 0.995 0.0153 +Y14 C11 H111 SINGLE n 1.092 0.0100 0.987 0.0100 +Y14 C11 H112 SINGLE n 1.092 0.0100 0.987 0.0100 +Y14 C12 H12 SINGLE n 1.092 0.0100 0.981 0.0200 +Y14 C13 H131 SINGLE n 1.092 0.0100 0.979 0.0138 +Y14 C13 H132 SINGLE n 1.092 0.0100 0.979 0.0138 +Y14 C14 H141 SINGLE n 1.092 0.0100 0.983 0.0126 +Y14 C14 H142 SINGLE n 1.092 0.0100 0.983 0.0126 +Y14 C15 H151 SINGLE n 1.092 0.0100 0.982 0.0143 +Y14 C15 H152 SINGLE n 1.092 0.0100 0.982 0.0143 +Y14 C16 H161 SINGLE n 1.092 0.0100 0.983 0.0126 +Y14 C16 H162 SINGLE n 1.092 0.0100 0.983 0.0126 +Y14 C17 H171 SINGLE n 1.092 0.0100 0.979 0.0138 +Y14 C17 H172 SINGLE n 1.092 0.0100 0.979 0.0138 +Y14 C20 H201 SINGLE n 1.092 0.0100 0.983 0.0138 +Y14 C20 H202 SINGLE n 1.092 0.0100 0.983 0.0138 +Y14 C21 H211 SINGLE n 1.092 0.0100 0.977 0.0200 +Y14 C21 H212 SINGLE n 1.092 0.0100 0.977 0.0200 +Y14 C22 H221 SINGLE n 1.092 0.0100 0.973 0.0200 +Y14 C22 H222 SINGLE n 1.092 0.0100 0.973 0.0200 +Y14 N23 HN23 SINGLE n 1.013 0.0120 0.871 0.0200 +Y14 C25 H251 SINGLE n 1.092 0.0100 0.982 0.0100 +Y14 C25 H252 SINGLE n 1.092 0.0100 0.982 0.0100 +Y14 C27 H27 SINGLE n 1.085 0.0150 0.944 0.0143 +Y14 C28 H28 SINGLE n 1.085 0.0150 0.944 0.0180 +Y14 C29 H29 SINGLE n 1.085 0.0150 0.944 0.0170 +Y14 C30 H30 SINGLE n 1.085 0.0150 0.944 0.0180 +Y14 C31 H31 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -183,146 +260,147 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -Y14 N08 C01 N09 117.254 1.50 -Y14 N08 C01 O06 120.838 1.50 -Y14 N09 C01 O06 121.908 2.56 -Y14 C03 C02 N08 109.656 1.50 -Y14 C03 C02 H021 109.668 1.50 -Y14 C03 C02 H022 109.668 1.50 -Y14 N08 C02 H021 109.688 1.50 -Y14 N08 C02 H022 109.688 1.50 -Y14 H021 C02 H022 108.316 1.50 -Y14 O07 C03 C02 111.652 1.50 -Y14 O07 C03 H031 109.195 1.50 -Y14 O07 C03 H032 109.195 1.50 -Y14 C02 C03 H031 109.301 1.50 -Y14 C02 C03 H032 109.301 1.50 -Y14 H031 C03 H032 108.175 1.50 -Y14 O07 C04 C05 111.652 1.50 -Y14 O07 C04 H041 109.195 1.50 -Y14 O07 C04 H042 109.195 1.50 -Y14 C05 C04 H041 109.301 1.50 -Y14 C05 C04 H042 109.301 1.50 -Y14 H041 C04 H042 108.175 1.50 -Y14 C04 C05 N08 109.656 1.50 -Y14 C04 C05 H051 109.668 1.50 -Y14 C04 C05 H052 109.668 1.50 -Y14 N08 C05 H051 109.688 1.50 -Y14 N08 C05 H052 109.688 1.50 -Y14 H051 C05 H052 108.316 1.50 -Y14 C04 O07 C03 109.829 1.50 -Y14 C05 N08 C02 113.094 1.50 -Y14 C05 N08 C01 123.453 3.00 -Y14 C02 N08 C01 123.453 3.00 -Y14 C01 N09 C10 122.098 1.69 -Y14 C01 N09 HN09 118.955 2.02 -Y14 C10 N09 HN09 118.947 1.91 -Y14 N09 C10 C11 110.958 1.58 -Y14 N09 C10 C18 111.445 2.83 -Y14 N09 C10 H10 108.209 1.50 -Y14 C11 C10 C18 111.715 1.50 -Y14 C11 C10 H10 108.224 1.50 -Y14 C18 C10 H10 108.109 1.50 -Y14 C12 C11 C10 113.198 2.74 -Y14 C12 C11 H111 108.361 1.50 -Y14 C12 C11 H112 108.361 1.50 -Y14 C10 C11 H111 108.621 1.50 -Y14 C10 C11 H112 108.621 1.50 -Y14 H111 C11 H112 107.474 1.50 -Y14 C13 C12 C11 111.907 1.50 -Y14 C13 C12 C17 109.635 1.50 -Y14 C13 C12 H12 107.897 1.50 -Y14 C11 C12 C17 111.907 1.50 -Y14 C11 C12 H12 107.292 1.50 -Y14 C17 C12 H12 107.897 1.50 -Y14 C14 C13 C12 112.229 1.50 -Y14 C14 C13 H131 109.267 1.50 -Y14 C14 C13 H132 109.267 1.50 -Y14 C12 C13 H131 109.293 1.50 -Y14 C12 C13 H132 109.293 1.50 -Y14 H131 C13 H132 107.919 1.50 -Y14 C13 C14 C15 111.360 1.50 -Y14 C13 C14 H141 109.388 1.50 -Y14 C13 C14 H142 109.388 1.50 -Y14 C15 C14 H141 109.386 1.50 -Y14 C15 C14 H142 109.386 1.50 -Y14 H141 C14 H142 108.036 1.50 -Y14 C14 C15 C16 111.038 1.50 -Y14 C14 C15 H151 109.386 1.50 -Y14 C14 C15 H152 109.386 1.50 -Y14 C16 C15 H151 109.386 1.50 -Y14 C16 C15 H152 109.386 1.50 -Y14 H151 C15 H152 108.036 1.50 -Y14 C15 C16 C17 111.360 1.50 -Y14 C15 C16 H161 109.386 1.50 -Y14 C15 C16 H162 109.386 1.50 -Y14 C17 C16 H161 109.388 1.50 -Y14 C17 C16 H162 109.388 1.50 -Y14 H161 C16 H162 108.036 1.50 -Y14 C12 C17 C16 112.229 1.50 -Y14 C12 C17 H171 109.293 1.50 -Y14 C12 C17 H172 109.293 1.50 -Y14 C16 C17 H171 109.267 1.50 -Y14 C16 C17 H172 109.267 1.50 -Y14 H171 C17 H172 107.919 1.50 -Y14 O19 C18 C10 121.055 1.62 -Y14 O19 C18 N23 122.928 1.50 -Y14 C10 C18 N23 116.017 1.96 -Y14 C34 C20 N24 103.104 2.01 -Y14 C34 C20 H201 110.904 1.50 -Y14 C34 C20 H202 110.904 1.50 -Y14 N24 C20 H201 110.819 1.50 -Y14 N24 C20 H202 110.819 1.50 -Y14 H201 C20 H202 109.055 1.50 -Y14 C34 C21 C22 104.443 2.26 -Y14 C34 C21 H211 110.324 1.50 -Y14 C34 C21 H212 110.324 1.50 -Y14 C22 C21 H211 110.776 1.50 -Y14 C22 C21 H212 110.776 1.50 -Y14 H211 C21 H212 108.877 1.50 -Y14 C21 C22 N24 104.312 1.50 -Y14 C21 C22 H221 111.137 1.50 -Y14 C21 C22 H222 111.137 1.50 -Y14 N24 C22 H221 111.070 1.50 -Y14 N24 C22 H222 111.070 1.50 -Y14 H221 C22 H222 108.998 1.50 -Y14 C18 N23 C34 122.553 1.92 -Y14 C18 N23 HN23 118.580 1.50 -Y14 C34 N23 HN23 118.867 1.72 -Y14 C22 N24 C20 103.876 1.50 -Y14 C22 N24 C25 113.127 1.50 -Y14 C20 N24 C25 113.127 1.50 -Y14 N24 C25 C26 112.586 1.63 -Y14 N24 C25 H251 108.834 1.50 -Y14 N24 C25 H252 108.834 1.50 -Y14 C26 C25 H251 109.085 1.50 -Y14 C26 C25 H252 109.085 1.50 -Y14 H251 C25 H252 107.959 1.50 -Y14 C25 C26 C31 120.629 1.50 -Y14 C25 C26 C27 120.629 1.50 -Y14 C31 C26 C27 118.741 1.50 -Y14 C26 C27 C28 120.357 1.50 -Y14 C26 C27 H27 119.834 1.50 -Y14 C28 C27 H27 119.809 1.50 -Y14 C27 C28 C29 120.276 1.50 -Y14 C27 C28 H28 119.817 1.50 -Y14 C29 C28 H28 119.907 1.50 -Y14 C30 C29 C28 119.999 1.50 -Y14 C30 C29 H29 119.998 1.50 -Y14 C28 C29 H29 119.998 1.50 -Y14 C31 C30 C29 120.276 1.50 -Y14 C31 C30 H30 119.817 1.50 -Y14 C29 C30 H30 119.907 1.50 -Y14 C26 C31 C30 120.357 1.50 -Y14 C26 C31 H31 119.834 1.50 -Y14 C30 C31 H31 119.809 1.50 -Y14 N33 C32 C34 177.846 1.50 -Y14 N23 C34 C32 109.471 3.00 -Y14 N23 C34 C21 112.360 2.19 -Y14 N23 C34 C20 112.360 2.19 -Y14 C32 C34 C21 111.690 2.21 -Y14 C32 C34 C20 111.690 2.21 -Y14 C21 C34 C20 104.443 2.26 +Y14 N08 C01 N09 117.457 2.64 +Y14 N08 C01 O06 120.713 2.33 +Y14 N09 C01 O06 121.830 3.00 +Y14 C03 C02 N08 109.609 1.50 +Y14 C03 C02 H021 109.683 1.50 +Y14 C03 C02 H022 109.683 1.50 +Y14 N08 C02 H021 109.639 1.50 +Y14 N08 C02 H022 109.639 1.50 +Y14 H021 C02 H022 108.330 1.71 +Y14 O07 C03 C02 111.608 1.50 +Y14 O07 C03 H031 109.192 1.50 +Y14 O07 C03 H032 109.192 1.50 +Y14 C02 C03 H031 109.319 1.50 +Y14 C02 C03 H032 109.319 1.50 +Y14 H031 C03 H032 108.237 1.54 +Y14 O07 C04 C05 111.608 1.50 +Y14 O07 C04 H041 109.192 1.50 +Y14 O07 C04 H042 109.192 1.50 +Y14 C05 C04 H041 109.319 1.50 +Y14 C05 C04 H042 109.319 1.50 +Y14 H041 C04 H042 108.237 1.54 +Y14 C04 C05 N08 109.609 1.50 +Y14 C04 C05 H051 109.683 1.50 +Y14 C04 C05 H052 109.683 1.50 +Y14 N08 C05 H051 109.639 1.50 +Y14 N08 C05 H052 109.639 1.50 +Y14 H051 C05 H052 108.330 1.71 +Y14 C04 O07 C03 109.840 1.50 +Y14 C05 N08 C02 113.612 1.50 +Y14 C05 N08 C01 123.194 3.00 +Y14 C02 N08 C01 123.194 3.00 +Y14 C01 N09 C10 121.884 3.00 +Y14 C01 N09 HN09 119.240 3.00 +Y14 C10 N09 HN09 118.876 3.00 +Y14 N09 C10 C11 111.413 1.50 +Y14 N09 C10 C18 111.290 3.00 +Y14 N09 C10 H10 108.164 1.50 +Y14 C11 C10 C18 111.060 3.00 +Y14 C11 C10 H10 108.516 1.50 +Y14 C18 C10 H10 108.193 1.61 +Y14 C12 C11 C10 113.924 1.50 +Y14 C12 C11 H111 108.821 1.50 +Y14 C12 C11 H112 108.821 1.50 +Y14 C10 C11 H111 108.914 1.50 +Y14 C10 C11 H112 108.914 1.50 +Y14 H111 C11 H112 107.697 1.50 +Y14 C13 C12 C11 111.695 1.50 +Y14 C13 C12 C17 109.852 1.50 +Y14 C13 C12 H12 107.682 1.50 +Y14 C11 C12 C17 111.695 1.50 +Y14 C11 C12 H12 107.519 1.50 +Y14 C17 C12 H12 107.682 1.50 +Y14 C14 C13 C12 112.416 1.81 +Y14 C14 C13 H131 109.268 1.50 +Y14 C14 C13 H132 109.268 1.50 +Y14 C12 C13 H131 109.150 1.50 +Y14 C12 C13 H132 109.150 1.50 +Y14 H131 C13 H132 107.916 1.50 +Y14 C13 C14 C15 111.387 2.17 +Y14 C13 C14 H141 109.341 1.50 +Y14 C13 C14 H142 109.341 1.50 +Y14 C15 C14 H141 109.360 1.50 +Y14 C15 C14 H142 109.360 1.50 +Y14 H141 C14 H142 108.037 1.50 +Y14 C14 C15 C16 111.147 2.99 +Y14 C14 C15 H151 109.360 1.50 +Y14 C14 C15 H152 109.360 1.50 +Y14 C16 C15 H151 109.360 1.50 +Y14 C16 C15 H152 109.360 1.50 +Y14 H151 C15 H152 108.037 1.50 +Y14 C15 C16 C17 111.387 2.17 +Y14 C15 C16 H161 109.360 1.50 +Y14 C15 C16 H162 109.360 1.50 +Y14 C17 C16 H161 109.341 1.50 +Y14 C17 C16 H162 109.341 1.50 +Y14 H161 C16 H162 108.037 1.50 +Y14 C12 C17 C16 112.416 1.81 +Y14 C12 C17 H171 109.150 1.50 +Y14 C12 C17 H172 109.150 1.50 +Y14 C16 C17 H171 109.268 1.50 +Y14 C16 C17 H172 109.268 1.50 +Y14 H171 C17 H172 107.916 1.50 +Y14 O19 C18 C10 120.685 1.97 +Y14 O19 C18 N23 122.348 1.50 +Y14 C10 C18 N23 116.967 2.49 +Y14 C34 C20 N24 103.539 3.00 +Y14 C34 C20 H201 111.008 1.50 +Y14 C34 C20 H202 111.008 1.50 +Y14 N24 C20 H201 110.849 1.50 +Y14 N24 C20 H202 110.849 1.50 +Y14 H201 C20 H202 109.026 1.64 +Y14 C34 C21 C22 104.595 3.00 +Y14 C34 C21 H211 110.460 1.50 +Y14 C34 C21 H212 110.460 1.50 +Y14 C22 C21 H211 110.795 1.50 +Y14 C22 C21 H212 110.795 1.50 +Y14 H211 C21 H212 108.849 1.50 +Y14 C21 C22 N24 103.920 1.50 +Y14 C21 C22 H221 111.142 1.50 +Y14 C21 C22 H222 111.142 1.50 +Y14 N24 C22 H221 110.787 1.50 +Y14 N24 C22 H222 110.787 1.50 +Y14 H221 C22 H222 109.021 1.88 +Y14 C18 N23 C34 121.812 3.00 +Y14 C18 N23 HN23 119.699 1.50 +Y14 C34 N23 HN23 118.489 3.00 +Y14 C22 N24 C20 104.763 3.00 +Y14 C22 N24 C25 113.100 1.89 +Y14 C20 N24 C25 113.100 1.89 +Y14 N24 C25 C26 114.479 2.51 +Y14 N24 C25 H251 108.803 1.50 +Y14 N24 C25 H252 108.803 1.50 +Y14 C26 C25 H251 109.041 1.50 +Y14 C26 C25 H252 109.041 1.50 +Y14 H251 C25 H252 107.948 1.50 +Y14 C25 C26 C31 120.589 1.99 +Y14 C25 C26 C27 120.589 1.99 +Y14 C31 C26 C27 118.822 1.50 +Y14 C26 C27 C28 120.288 1.50 +Y14 C26 C27 H27 119.873 1.50 +Y14 C28 C27 H27 119.839 1.50 +Y14 C27 C28 C29 120.304 1.50 +Y14 C27 C28 H28 119.793 1.50 +Y14 C29 C28 H28 119.903 1.50 +Y14 C30 C29 C28 119.998 1.50 +Y14 C30 C29 H29 120.000 1.50 +Y14 C28 C29 H29 120.000 1.50 +Y14 C31 C30 C29 120.304 1.50 +Y14 C31 C30 H30 119.793 1.50 +Y14 C29 C30 H30 119.903 1.50 +Y14 C26 C31 C30 120.288 1.50 +Y14 C26 C31 H31 119.873 1.50 +Y14 C30 C31 H31 119.839 1.50 +Y14 N33 C32 C34 180.000 3.00 +Y14 N23 C34 C32 109.471 3.00 +Y14 N23 C34 C21 112.163 3.00 +Y14 N23 C34 C20 112.163 3.00 +Y14 C32 C34 C21 109.911 1.50 +Y14 C32 C34 C20 110.956 2.48 +Y14 C21 C34 C20 104.595 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -333,39 +411,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -Y14 sp2_sp2_1 N09 C01 N08 C05 180.000 5.0 2 -Y14 sp2_sp2_7 O06 C01 N09 C10 0.000 5.0 2 -Y14 sp3_sp3_104 C10 C11 C12 C13 -60.000 10.0 3 -Y14 sp3_sp3_31 C11 C12 C13 C14 180.000 10.0 3 -Y14 sp3_sp3_115 C11 C12 C17 C16 60.000 10.0 3 -Y14 sp3_sp3_34 C12 C13 C14 C15 -60.000 10.0 3 -Y14 sp3_sp3_43 C13 C14 C15 C16 60.000 10.0 3 -Y14 sp3_sp3_52 C14 C15 C16 C17 -60.000 10.0 3 -Y14 sp3_sp3_61 C15 C16 C17 C12 60.000 10.0 3 -Y14 sp2_sp2_11 O19 C18 N23 C34 0.000 5.0 2 -Y14 sp3_sp3_131 C34 C20 N24 C25 -60.000 10.0 3 -Y14 sp3_sp3_71 N24 C20 C34 N23 180.000 10.0 3 -Y14 sp3_sp3_1 N08 C02 C03 O07 60.000 10.0 3 -Y14 sp2_sp3_10 C01 N08 C02 C03 180.000 10.0 6 -Y14 sp3_sp3_88 C34 C21 C22 N24 60.000 10.0 3 -Y14 sp3_sp3_80 C22 C21 C34 N23 60.000 10.0 3 -Y14 sp3_sp3_98 C21 C22 N24 C25 60.000 10.0 3 -Y14 sp2_sp3_25 C18 N23 C34 C32 0.000 10.0 6 -Y14 sp3_sp3_136 C26 C25 N24 C22 180.000 10.0 3 -Y14 sp2_sp3_32 C31 C26 C25 N24 -90.000 10.0 6 -Y14 const_23 C25 C26 C27 C28 180.000 10.0 2 -Y14 const_sp2_sp2_3 C25 C26 C31 C30 180.000 5.0 2 -Y14 const_17 C26 C27 C28 C29 0.000 10.0 2 -Y14 const_13 C27 C28 C29 C30 0.000 10.0 2 -Y14 const_sp2_sp2_9 C28 C29 C30 C31 0.000 5.0 2 -Y14 const_sp2_sp2_5 C29 C30 C31 C26 0.000 5.0 2 -Y14 sp3_sp3_10 C02 C03 O07 C04 -60.000 10.0 3 -Y14 sp3_sp3_16 O07 C04 C05 N08 -60.000 10.0 3 -Y14 sp3_sp3_13 C05 C04 O07 C03 60.000 10.0 3 -Y14 sp2_sp3_4 C01 N08 C05 C04 180.000 10.0 6 -Y14 sp2_sp3_13 C01 N09 C10 C11 0.000 10.0 6 -Y14 sp3_sp3_121 N09 C10 C11 C12 180.000 10.0 3 -Y14 sp2_sp3_19 O19 C18 C10 N09 0.000 10.0 6 +Y14 sp2_sp2_1 N09 C01 N08 C05 180.000 5.0 2 +Y14 sp2_sp2_2 O06 C01 N09 C10 0.000 5.0 2 +Y14 sp3_sp3_1 C10 C11 C12 C13 -60.000 10.0 3 +Y14 sp3_sp3_2 C11 C12 C13 C14 180.000 10.0 3 +Y14 sp3_sp3_3 C11 C12 C17 C16 60.000 10.0 3 +Y14 sp3_sp3_4 C12 C13 C14 C15 -60.000 10.0 3 +Y14 sp3_sp3_5 C13 C14 C15 C16 60.000 10.0 3 +Y14 sp3_sp3_6 C14 C15 C16 C17 -60.000 10.0 3 +Y14 sp3_sp3_7 C15 C16 C17 C12 60.000 10.0 3 +Y14 sp2_sp2_3 O19 C18 N23 C34 0.000 5.0 2 +Y14 sp3_sp3_8 C34 C20 N24 C25 -60.000 10.0 3 +Y14 sp3_sp3_9 N24 C20 C34 N23 180.000 10.0 3 +Y14 sp3_sp3_10 N08 C02 C03 O07 60.000 10.0 3 +Y14 sp2_sp3_1 C01 N08 C02 C03 180.000 20.0 6 +Y14 sp3_sp3_11 C34 C21 C22 N24 60.000 10.0 3 +Y14 sp3_sp3_12 C22 C21 C34 N23 60.000 10.0 3 +Y14 sp3_sp3_13 C21 C22 N24 C25 60.000 10.0 3 +Y14 sp2_sp3_2 C18 N23 C34 C32 0.000 20.0 6 +Y14 sp3_sp3_14 C26 C25 N24 C22 -60.000 10.0 3 +Y14 sp2_sp3_3 C31 C26 C25 N24 -90.000 20.0 6 +Y14 const_0 C25 C26 C27 C28 180.000 0.0 1 +Y14 const_1 C25 C26 C31 C30 180.000 0.0 1 +Y14 const_2 C26 C27 C28 C29 0.000 0.0 1 +Y14 const_3 C27 C28 C29 C30 0.000 0.0 1 +Y14 const_4 C28 C29 C30 C31 0.000 0.0 1 +Y14 const_5 C29 C30 C31 C26 0.000 0.0 1 +Y14 sp3_sp3_15 C02 C03 O07 C04 -60.000 10.0 3 +Y14 sp3_sp3_16 O07 C04 C05 N08 -60.000 10.0 3 +Y14 sp3_sp3_17 C05 C04 O07 C03 60.000 10.0 3 +Y14 sp2_sp3_4 C01 N08 C05 C04 180.000 20.0 6 +Y14 sp2_sp3_5 C01 N09 C10 C11 0.000 20.0 6 +Y14 sp3_sp3_18 N09 C10 C11 C12 180.000 10.0 3 +Y14 sp2_sp3_6 O19 C18 C10 N09 0.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -374,66 +453,98 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -Y14 chir_1 C10 N09 C18 C11 positive -Y14 chir_2 C12 C11 C13 C17 both -Y14 chir_3 N24 C20 C25 C22 negative -Y14 chir_4 C34 N23 C32 C20 positive +Y14 chir_1 C10 N09 C18 C11 positive +Y14 chir_2 C34 N23 C32 C20 positive +Y14 chir_3 C12 C11 C13 C17 both +Y14 chir_4 N24 C20 C25 C22 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -Y14 plan-1 C25 0.020 -Y14 plan-1 C26 0.020 -Y14 plan-1 C27 0.020 -Y14 plan-1 C28 0.020 -Y14 plan-1 C29 0.020 -Y14 plan-1 C30 0.020 -Y14 plan-1 C31 0.020 -Y14 plan-1 H27 0.020 -Y14 plan-1 H28 0.020 -Y14 plan-1 H29 0.020 -Y14 plan-1 H30 0.020 -Y14 plan-1 H31 0.020 -Y14 plan-2 C01 0.020 -Y14 plan-2 N08 0.020 -Y14 plan-2 N09 0.020 -Y14 plan-2 O06 0.020 -Y14 plan-3 C01 0.020 -Y14 plan-3 C02 0.020 -Y14 plan-3 C05 0.020 -Y14 plan-3 N08 0.020 -Y14 plan-4 C01 0.020 -Y14 plan-4 C10 0.020 -Y14 plan-4 HN09 0.020 -Y14 plan-4 N09 0.020 -Y14 plan-5 C10 0.020 -Y14 plan-5 C18 0.020 -Y14 plan-5 N23 0.020 -Y14 plan-5 O19 0.020 -Y14 plan-6 C18 0.020 -Y14 plan-6 C34 0.020 -Y14 plan-6 HN23 0.020 -Y14 plan-6 N23 0.020 +Y14 plan-1 C25 0.020 +Y14 plan-1 C26 0.020 +Y14 plan-1 C27 0.020 +Y14 plan-1 C28 0.020 +Y14 plan-1 C29 0.020 +Y14 plan-1 C30 0.020 +Y14 plan-1 C31 0.020 +Y14 plan-1 H27 0.020 +Y14 plan-1 H28 0.020 +Y14 plan-1 H29 0.020 +Y14 plan-1 H30 0.020 +Y14 plan-1 H31 0.020 +Y14 plan-2 C01 0.020 +Y14 plan-2 N08 0.020 +Y14 plan-2 N09 0.020 +Y14 plan-2 O06 0.020 +Y14 plan-3 C01 0.020 +Y14 plan-3 C02 0.020 +Y14 plan-3 C05 0.020 +Y14 plan-3 N08 0.020 +Y14 plan-4 C01 0.020 +Y14 plan-4 C10 0.020 +Y14 plan-4 HN09 0.020 +Y14 plan-4 N09 0.020 +Y14 plan-5 C10 0.020 +Y14 plan-5 C18 0.020 +Y14 plan-5 N23 0.020 +Y14 plan-5 O19 0.020 +Y14 plan-6 C18 0.020 +Y14 plan-6 C34 0.020 +Y14 plan-6 HN23 0.020 +Y14 plan-6 N23 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +Y14 ring-1 C12 NO +Y14 ring-1 C13 NO +Y14 ring-1 C14 NO +Y14 ring-1 C15 NO +Y14 ring-1 C16 NO +Y14 ring-1 C17 NO +Y14 ring-2 C20 NO +Y14 ring-2 C21 NO +Y14 ring-2 C22 NO +Y14 ring-2 N24 NO +Y14 ring-2 C34 NO +Y14 ring-3 C02 NO +Y14 ring-3 C03 NO +Y14 ring-3 C04 NO +Y14 ring-3 C05 NO +Y14 ring-3 O07 NO +Y14 ring-3 N08 NO +Y14 ring-4 C26 YES +Y14 ring-4 C27 YES +Y14 ring-4 C28 YES +Y14 ring-4 C29 YES +Y14 ring-4 C30 YES +Y14 ring-4 C31 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -Y14 SMILES ACDLabs 10.04 O=C(NC(C(=O)NC2(C#N)CCN(Cc1ccccc1)C2)CC3CCCCC3)N4CCOCC4 -Y14 SMILES_CANONICAL CACTVS 3.341 O=C(N[C@]1(CCN(Cc2ccccc2)C1)C#N)[C@H](CC3CCCCC3)NC(=O)N4CCOCC4 -Y14 SMILES CACTVS 3.341 O=C(N[C]1(CCN(Cc2ccccc2)C1)C#N)[CH](CC3CCCCC3)NC(=O)N4CCOCC4 -Y14 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C[N@]2CC[C@](C2)(C#N)NC(=O)[C@H](CC3CCCCC3)NC(=O)N4CCOCC4 -Y14 SMILES "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CN2CCC(C2)(C#N)NC(=O)C(CC3CCCCC3)NC(=O)N4CCOCC4 -Y14 InChI InChI 1.03 InChI=1S/C26H37N5O3/c27-19-26(11-12-30(20-26)18-22-9-5-2-6-10-22)29-24(32)23(17-21-7-3-1-4-8-21)28-25(33)31-13-15-34-16-14-31/h2,5-6,9-10,21,23H,1,3-4,7-8,11-18,20H2,(H,28,33)(H,29,32)/t23-,26+/m0/s1 -Y14 InChIKey InChI 1.03 OHVQFYYBGNOGJV-JYFHCDHNSA-N +Y14 SMILES ACDLabs 10.04 "O=C(NC(C(=O)NC2(C#N)CCN(Cc1ccccc1)C2)CC3CCCCC3)N4CCOCC4" +Y14 SMILES_CANONICAL CACTVS 3.341 "O=C(N[C@]1(CCN(Cc2ccccc2)C1)C#N)[C@H](CC3CCCCC3)NC(=O)N4CCOCC4" +Y14 SMILES CACTVS 3.341 "O=C(N[C]1(CCN(Cc2ccccc2)C1)C#N)[CH](CC3CCCCC3)NC(=O)N4CCOCC4" +Y14 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C[N@]2CC[C@](C2)(C#N)NC(=O)[C@H](CC3CCCCC3)NC(=O)N4CCOCC4" +Y14 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CN2CCC(C2)(C#N)NC(=O)C(CC3CCCCC3)NC(=O)N4CCOCC4" +Y14 InChI InChI 1.03 "InChI=1S/C26H37N5O3/c27-19-26(11-12-30(20-26)18-22-9-5-2-6-10-22)29-24(32)23(17-21-7-3-1-4-8-21)28-25(33)31-13-15-34-16-14-31/h2,5-6,9-10,21,23H,1,3-4,7-8,11-18,20H2,(H,28,33)(H,29,32)/t23-,26+/m0/s1" +Y14 InChIKey InChI 1.03 OHVQFYYBGNOGJV-JYFHCDHNSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -Y14 acedrg 243 "dictionary generator" -Y14 acedrg_database 11 "data source" -Y14 rdkit 2017.03.2 "Chemoinformatics tool" -Y14 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +Y14 acedrg 326 "dictionary generator" +Y14 acedrg_database 12 "data source" +Y14 rdkit 2023.03.3 "Chemoinformatics tool" +Y14 servalcat 0.4.120 'optimization tool' diff --git a/y/Y3G.cif b/y/Y3G.cif index 1f5ef3dfa..1ed3a1699 100644 --- a/y/Y3G.cif +++ b/y/Y3G.cif @@ -7,57 +7,77 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -Y3G Y3G 5-ethynylpyrimidine-2,4(1H,3H)-dione NON-POLYMER 14 10 . +Y3G Y3G "5-ethynylpyrimidine-2,4(1H,3H)-dione" NON-POLYMER 14 10 . data_comp_Y3G loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -Y3G C10 C CSP 0 20.687 39.210 47.649 -Y3G C01 C CR6 0 23.050 41.832 48.256 -Y3G C03 C CR6 0 24.468 42.141 50.231 -Y3G C05 C CR16 0 22.995 40.223 50.101 -Y3G C06 C CR6 0 22.530 40.626 48.848 -Y3G C09 C CSP 0 21.543 39.840 48.156 -Y3G N02 N NR6 0 23.992 42.511 48.998 -Y3G N04 N NR6 0 23.938 40.985 50.745 -Y3G O07 O O 0 25.309 42.801 50.829 -Y3G O08 O O 0 22.709 42.280 47.152 -Y3G H1 H H 0 20.053 38.702 47.175 -Y3G H2 H H 0 22.677 39.438 50.519 -Y3G H4 H H 0 24.327 43.260 48.652 -Y3G H3 H H 0 24.239 40.729 51.552 +Y3G C10 C1 C CSP 0 2.883 0.215 1.657 +Y3G C01 C2 C CR6 0 0.448 0.832 -0.793 +Y3G C03 C3 C CR6 0 -1.797 -0.121 -1.046 +Y3G C05 C4 C CR16 0 -0.397 -0.800 0.791 +Y3G C06 C5 C CR6 0 0.625 0.052 0.354 +Y3G C09 C6 C CSP 0 1.867 0.141 1.071 +Y3G N02 N1 N NH1 0 -0.767 0.696 -1.432 +Y3G N04 N2 N NH1 0 -1.568 -0.857 0.080 +Y3G O07 O1 O O 0 -2.850 -0.181 -1.673 +Y3G O08 O2 O O 0 1.288 1.606 -1.251 +Y3G H1 H1 H H 0 3.698 0.273 2.127 +Y3G H2 H2 H H 0 -0.299 -1.339 1.568 +Y3G H4 H4 H H 0 -0.900 1.178 -2.157 +Y3G H3 H3 H H 0 -2.220 -1.392 0.347 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +Y3G C10 C(CC[6a])(H) +Y3G C01 C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +Y3G C03 C[6a](N[6a]C[6a]H)2(O){1|C<3>,1|H<1>,1|O<1>} +Y3G C05 C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(H){1|N<3>,2|O<1>} +Y3G C06 C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CC){1|C<3>,2|H<1>} +Y3G C09 C(C[6a]C[6a]2)(CH) +Y3G N02 N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +Y3G N04 N[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +Y3G O07 O(C[6a]N[6a]2) +Y3G O08 O(C[6a]C[6a]N[6a]) +Y3G H1 H(CC) +Y3G H2 H(C[6a]C[6a]N[6a]) +Y3G H4 H(N[6a]C[6a]2) +Y3G H3 H(N[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -Y3G C01 O08 DOUBLE n 1.239 0.0100 1.239 0.0100 -Y3G C10 C09 TRIPLE n 1.177 0.0147 1.177 0.0147 -Y3G C06 C09 SINGLE n 1.438 0.0113 1.438 0.0113 -Y3G C01 C06 SINGLE y 1.439 0.0100 1.439 0.0100 -Y3G C01 N02 SINGLE y 1.376 0.0151 1.376 0.0151 -Y3G C05 C06 DOUBLE y 1.390 0.0144 1.390 0.0144 -Y3G C03 N02 SINGLE y 1.370 0.0100 1.370 0.0100 -Y3G C05 N04 SINGLE y 1.362 0.0137 1.362 0.0137 -Y3G C03 N04 SINGLE y 1.365 0.0100 1.365 0.0100 -Y3G C03 O07 DOUBLE n 1.225 0.0100 1.225 0.0100 -Y3G C10 H1 SINGLE n 1.048 0.0100 0.940 0.0200 -Y3G C05 H2 SINGLE n 1.082 0.0130 0.944 0.0200 -Y3G N02 H4 SINGLE n 1.016 0.0100 0.889 0.0200 -Y3G N04 H3 SINGLE n 1.016 0.0100 0.898 0.0200 +Y3G C01 O08 DOUBLE n 1.231 0.0101 1.231 0.0101 +Y3G C10 C09 TRIPLE n 1.175 0.0200 1.175 0.0200 +Y3G C06 C09 SINGLE n 1.437 0.0100 1.437 0.0100 +Y3G C01 C06 SINGLE y 1.400 0.0148 1.400 0.0148 +Y3G C01 N02 SINGLE y 1.381 0.0100 1.381 0.0100 +Y3G C05 C06 DOUBLE y 1.398 0.0121 1.398 0.0121 +Y3G C03 N02 SINGLE y 1.373 0.0160 1.373 0.0160 +Y3G C05 N04 SINGLE y 1.366 0.0187 1.366 0.0187 +Y3G C03 N04 SINGLE y 1.362 0.0184 1.362 0.0184 +Y3G C03 O07 DOUBLE n 1.227 0.0115 1.227 0.0115 +Y3G C10 H1 SINGLE n 1.044 0.0220 0.943 0.0200 +Y3G C05 H2 SINGLE n 1.085 0.0150 0.951 0.0189 +Y3G N02 H4 SINGLE n 1.013 0.0120 0.881 0.0200 +Y3G N04 H3 SINGLE n 1.013 0.0120 0.885 0.0200 loop_ _chem_comp_angle.comp_id @@ -66,26 +86,26 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -Y3G C09 C10 H1 178.126 3.00 -Y3G O08 C01 C06 123.697 1.50 -Y3G O08 C01 N02 118.397 1.50 -Y3G C06 C01 N02 117.905 2.25 -Y3G N02 C03 N04 115.084 1.50 -Y3G N02 C03 O07 122.226 1.50 -Y3G N04 C03 O07 122.690 1.50 -Y3G C06 C05 N04 117.905 2.25 -Y3G C06 C05 H2 122.134 1.50 -Y3G N04 C05 H2 119.960 2.09 -Y3G C09 C06 C01 120.013 1.50 -Y3G C09 C06 C05 120.013 1.50 -Y3G C01 C06 C05 119.975 1.50 -Y3G C10 C09 C06 178.016 1.50 -Y3G C01 N02 C03 126.692 1.50 -Y3G C01 N02 H4 117.268 1.81 -Y3G C03 N02 H4 116.039 2.30 -Y3G C05 N04 C03 122.439 1.50 -Y3G C05 N04 H3 120.529 2.60 -Y3G C03 N04 H3 117.033 2.18 +Y3G C09 C10 H1 180.000 3.00 +Y3G O08 C01 C06 124.464 1.50 +Y3G O08 C01 N02 119.092 1.50 +Y3G C06 C01 N02 116.444 1.50 +Y3G N02 C03 N04 115.498 1.50 +Y3G N02 C03 O07 121.943 1.50 +Y3G N04 C03 O07 122.559 1.50 +Y3G C06 C05 N04 118.101 3.00 +Y3G C06 C05 H2 122.000 1.50 +Y3G N04 C05 H2 119.899 2.10 +Y3G C09 C06 C01 118.869 1.50 +Y3G C09 C06 C05 120.847 1.86 +Y3G C01 C06 C05 120.283 1.78 +Y3G C10 C09 C06 180.000 3.00 +Y3G C01 N02 C03 127.024 1.50 +Y3G C01 N02 H4 117.001 3.00 +Y3G C03 N02 H4 115.975 3.00 +Y3G C05 N04 C03 122.650 1.78 +Y3G C05 N04 H3 120.182 3.00 +Y3G C03 N04 H3 117.168 3.00 loop_ _chem_comp_tor.comp_id @@ -97,14 +117,12 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -Y3G other_tor_1 C06 C09 C10 H1 180.000 10.0 1 -Y3G const_sp2_sp2_4 O08 C01 C06 C09 0.000 5.0 2 -Y3G const_23 O08 C01 N02 C03 180.000 10.0 2 -Y3G const_19 O07 C03 N02 C01 180.000 10.0 2 -Y3G const_15 O07 C03 N04 C05 180.000 10.0 2 -Y3G const_sp2_sp2_6 N04 C05 C06 C09 180.000 5.0 2 -Y3G const_sp2_sp2_9 C06 C05 N04 C03 0.000 5.0 2 -Y3G other_tor_2 C10 C09 C06 C01 90.000 10.0 1 +Y3G const_0 O08 C01 C06 C09 0.000 0.0 1 +Y3G const_1 O08 C01 N02 C03 180.000 0.0 1 +Y3G const_2 O07 C03 N02 C01 180.000 0.0 1 +Y3G const_3 O07 C03 N04 C05 180.000 0.0 1 +Y3G const_4 N04 C05 C06 C09 180.000 0.0 1 +Y3G const_5 C06 C05 N04 C03 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -116,34 +134,46 @@ Y3G plan-1 C03 0.020 Y3G plan-1 C05 0.020 Y3G plan-1 C06 0.020 Y3G plan-1 C09 0.020 -Y3G plan-1 H2 0.020 -Y3G plan-1 H3 0.020 -Y3G plan-1 H4 0.020 +Y3G plan-1 H2 0.020 +Y3G plan-1 H3 0.020 +Y3G plan-1 H4 0.020 Y3G plan-1 N02 0.020 Y3G plan-1 N04 0.020 Y3G plan-1 O07 0.020 Y3G plan-1 O08 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +Y3G ring-1 C01 YES +Y3G ring-1 C03 YES +Y3G ring-1 C05 YES +Y3G ring-1 C06 YES +Y3G ring-1 N02 YES +Y3G ring-1 N04 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -Y3G SMILES ACDLabs 12.01 C#CC=1C(NC(NC=1)=O)=O -Y3G InChI InChI 1.03 InChI=1S/C6H4N2O2/c1-2-4-3-7-6(10)8-5(4)9/h1,3H,(H2,7,8,9,10) -Y3G InChIKey InChI 1.03 JOZGNYDSEBIJDH-UHFFFAOYSA-N -Y3G SMILES_CANONICAL CACTVS 3.385 O=C1NC=C(C#C)C(=O)N1 -Y3G SMILES CACTVS 3.385 O=C1NC=C(C#C)C(=O)N1 -Y3G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C#CC1=CNC(=O)NC1=O -Y3G SMILES "OpenEye OEToolkits" 2.0.7 C#CC1=CNC(=O)NC1=O +Y3G SMILES ACDLabs 12.01 "C#CC=1C(NC(NC=1)=O)=O" +Y3G InChI InChI 1.03 "InChI=1S/C6H4N2O2/c1-2-4-3-7-6(10)8-5(4)9/h1,3H,(H2,7,8,9,10)" +Y3G InChIKey InChI 1.03 JOZGNYDSEBIJDH-UHFFFAOYSA-N +Y3G SMILES_CANONICAL CACTVS 3.385 "O=C1NC=C(C#C)C(=O)N1" +Y3G SMILES CACTVS 3.385 "O=C1NC=C(C#C)C(=O)N1" +Y3G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C#CC1=CNC(=O)NC1=O" +Y3G SMILES "OpenEye OEToolkits" 2.0.7 "C#CC1=CNC(=O)NC1=O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -Y3G acedrg 243 "dictionary generator" -Y3G acedrg_database 11 "data source" -Y3G rdkit 2017.03.2 "Chemoinformatics tool" -Y3G refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +Y3G acedrg 326 "dictionary generator" +Y3G acedrg_database 12 "data source" +Y3G rdkit 2023.03.3 "Chemoinformatics tool" +Y3G servalcat 0.4.120 'optimization tool' diff --git a/y/YG1.cif b/y/YG1.cif index c2b836e59..b5a54a1e7 100644 --- a/y/YG1.cif +++ b/y/YG1.cif @@ -7,138 +7,197 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -YG1 YG1 N-{(11S)-2-[2-(5-hydroxypent-1-yn-1-yl)phenyl]-4H,10H-pyrazolo[5,1-c][1,4]benzoxazepin-7-yl}acetamide NON-POLYMER 53 30 . +YG1 YG1 "N-{(11S)-2-[2-(5-hydroxypent-1-yn-1-yl)phenyl]-4H,10H-pyrazolo[5,1-c][1,4]benzoxazepin-7-yl}acetamide" NON-POLYMER 53 30 . data_comp_YG1 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YG1 C02 C CH2 0 190.178 144.010 170.952 -YG1 C03 C CH2 0 190.468 143.901 172.429 -YG1 C04 C CH2 0 189.262 144.176 173.325 -YG1 C05 C CSP 0 188.283 143.082 173.293 -YG1 C06 C CSP 0 187.519 142.176 173.192 -YG1 C07 C CR16 0 184.670 139.815 173.616 -YG1 C08 C CR16 0 185.515 140.899 173.795 -YG1 C09 C CR6 0 186.656 141.044 172.992 -YG1 C10 C CR6 0 186.946 140.077 172.002 -YG1 C11 C CR16 0 186.068 139.000 171.845 -YG1 C12 C CR16 0 184.945 138.870 172.647 -YG1 C13 C CR6 0 190.231 141.667 167.510 -YG1 C14 C CR6 0 191.551 141.762 167.983 -YG1 C15 C CR16 0 192.326 142.880 167.696 -YG1 C16 C CR6 0 191.783 143.929 166.956 -YG1 C17 C CR16 0 190.468 143.856 166.507 -YG1 C18 C CR16 0 189.702 142.739 166.790 -YG1 C20 C C 0 193.828 145.182 166.264 -YG1 C22 C CH3 0 194.496 146.494 166.568 -YG1 C23 C CH2 0 189.405 140.453 167.857 -YG1 C25 C CR5 0 190.170 140.396 170.282 -YG1 C26 C CH2 0 191.642 140.535 170.079 -YG1 C29 C CR5 0 188.130 140.197 171.129 -YG1 C30 C CR15 0 189.487 140.289 171.467 -YG1 N19 N NH1 0 192.534 145.091 166.655 -YG1 N24 N NR5 0 189.235 140.353 169.295 -YG1 N28 N NRD5 0 187.983 140.246 169.799 -YG1 O01 O OH1 0 189.833 145.333 170.577 -YG1 O21 O O 0 194.426 144.272 165.698 -YG1 O27 O O2 0 192.034 140.680 168.700 -YG1 H021 H H 0 189.441 143.406 170.719 -YG1 H022 H H 0 190.971 143.729 170.447 -YG1 H031 H H 0 191.180 144.535 172.655 -YG1 H032 H H 0 190.802 142.999 172.617 -YG1 H041 H H 0 188.821 145.005 173.037 -YG1 H042 H H 0 189.567 144.297 174.252 -YG1 H071 H H 0 183.905 139.722 174.160 -YG1 H081 H H 0 185.322 141.538 174.458 -YG1 H111 H H 0 186.248 138.352 171.187 -YG1 H121 H H 0 184.368 138.133 172.529 -YG1 H151 H H 0 193.213 142.923 168.004 -YG1 H171 H H 0 190.101 144.566 166.010 -YG1 H181 H H 0 188.812 142.695 166.481 -YG1 H222 H H 0 195.457 146.402 166.464 -YG1 H223 H H 0 194.294 146.758 167.480 -YG1 H221 H H 0 194.169 147.174 165.956 -YG1 H231 H H 0 189.849 139.647 167.527 -YG1 H232 H H 0 188.529 140.518 167.427 -YG1 H262 H H 0 192.084 139.744 170.454 -YG1 H261 H H 0 191.955 141.314 170.584 -YG1 H301 H H 0 189.862 140.286 172.330 -YG1 H191 H H 0 192.097 145.846 166.728 -YG1 H011 H H 0 189.638 145.337 169.753 +YG1 C02 C1 C CH2 0 3.956 2.597 -1.003 +YG1 C03 C2 C CH2 0 3.586 2.045 0.355 +YG1 C04 C3 C CH2 0 4.472 0.930 0.918 +YG1 C05 C4 C CSP 0 4.130 -0.391 0.388 +YG1 C06 C5 C CSP 0 3.849 -1.471 -0.036 +YG1 C07 C6 C CR16 0 4.392 -4.738 -1.682 +YG1 C08 C7 C CR16 0 4.589 -3.478 -1.168 +YG1 C09 C8 C CR6 0 3.547 -2.777 -0.549 +YG1 C10 C9 C CR6 0 2.261 -3.370 -0.425 +YG1 C11 C10 C CR16 0 2.114 -4.648 -0.971 +YG1 C12 C11 C CR16 0 3.158 -5.320 -1.583 +YG1 C13 C12 C CR6 0 -1.699 0.752 1.119 +YG1 C14 C13 C CR6 0 -2.859 0.007 0.842 +YG1 C15 C14 C CR16 0 -3.985 0.641 0.343 +YG1 C16 C15 C CR6 0 -4.020 2.023 0.169 +YG1 C17 C16 C CR16 0 -2.889 2.759 0.474 +YG1 C18 C17 C CR16 0 -1.752 2.132 0.943 +YG1 C20 C18 C C 0 -5.649 3.847 -0.557 +YG1 C22 C19 C CH3 0 -7.059 3.997 -1.068 +YG1 C23 C20 C CH2 0 -0.426 0.126 1.645 +YG1 C25 C21 C CR5 0 -0.909 -2.288 1.106 +YG1 C26 C22 C CH2 0 -2.296 -2.270 1.643 +YG1 C29 C23 C CR5 0 1.079 -2.733 0.203 +YG1 C30 C24 C CR15 0 -0.172 -3.291 0.526 +YG1 N19 N1 N NH1 0 -5.245 2.565 -0.315 +YG1 N24 N2 N NH0 0 -0.128 -1.192 1.125 +YG1 N28 N3 N N20 0 1.097 -1.448 0.591 +YG1 O01 O1 O OH1 0 2.910 3.385 -1.546 +YG1 O21 O2 O O 0 -4.945 4.835 -0.380 +YG1 O27 O3 O O 0 -3.114 -1.358 0.894 +YG1 H021 H021 H H 0 4.764 3.145 -0.919 +YG1 H022 H022 H H 0 4.153 1.857 -1.615 +YG1 H031 H031 H H 0 2.663 1.712 0.305 +YG1 H032 H032 H H 0 3.596 2.789 0.995 +YG1 H041 H041 H H 0 4.377 0.914 1.892 +YG1 H042 H042 H H 0 5.411 1.130 0.719 +YG1 H071 H071 H H 0 5.104 -5.197 -2.101 +YG1 H081 H081 H H 0 5.439 -3.076 -1.236 +YG1 H111 H111 H H 0 1.283 -5.071 -0.919 +YG1 H121 H121 H H 0 3.016 -6.184 -1.934 +YG1 H151 H151 H H 0 -4.747 0.125 0.153 +YG1 H171 H171 H H 0 -2.887 3.689 0.359 +YG1 H181 H181 H H 0 -0.990 2.653 1.142 +YG1 H222 H222 H H 0 -7.253 4.935 -1.218 +YG1 H223 H223 H H 0 -7.680 3.641 -0.415 +YG1 H221 H221 H H 0 -7.156 3.512 -1.901 +YG1 H231 H231 H H 0 -0.489 0.063 2.620 +YG1 H232 H232 H H 0 0.329 0.716 1.441 +YG1 H262 H262 H H 0 -2.675 -3.175 1.586 +YG1 H261 H261 H H 0 -2.282 -2.008 2.591 +YG1 H301 H301 H H 0 -0.463 -4.178 0.372 +YG1 H191 H191 H H 0 -5.858 1.955 -0.497 +YG1 H011 H011 H H 0 3.149 3.674 -2.304 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YG1 C02 C(CCHH)(OH)(H)2 +YG1 C03 C(CCHH)(CHHO)(H)2 +YG1 C04 C(CCHH)(CC)(H)2 +YG1 C05 C(CC[6a])(CCHH) +YG1 C06 C(C[6a]C[6a]2)(CC) +YG1 C07 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +YG1 C08 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +YG1 C09 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(CC){1|N<2>,2|C<3>,2|H<1>} +YG1 C10 C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|N<3>,2|C<3>,3|H<1>} +YG1 C11 C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<2>,2|C<3>} +YG1 C12 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +YG1 C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN[5a]HH){1|C<3>,2|H<1>} +YG1 C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,1|H<1>,1|N<3>} +YG1 C15 C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +YG1 C16 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|H<1>,1|O<2>} +YG1 C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>} +YG1 C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|N<3>,1|O<2>} +YG1 C20 C(NC[6a]H)(CH3)(O) +YG1 C22 C(CNO)(H)3 +YG1 C23 C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2 +YG1 C25 C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CHHO){1|C<3>} +YG1 C26 C(C[5a]C[5a]N[5a])(OC[6a])(H)2 +YG1 C29 C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<2>,1|H<1>,2|C<3>,2|C<4>} +YG1 C30 C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>} +YG1 N19 N(C[6a]C[6a]2)(CCO)(H) +YG1 N24 N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[6a]HH){1|C<3>,1|H<1>} +YG1 N28 N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>} +YG1 O01 O(CCHH)(H) +YG1 O21 O(CCN) +YG1 O27 O(C[6a]C[6a]2)(CC[5a]HH) +YG1 H021 H(CCHO) +YG1 H022 H(CCHO) +YG1 H031 H(CCCH) +YG1 H032 H(CCCH) +YG1 H041 H(CCCH) +YG1 H042 H(CCCH) +YG1 H071 H(C[6a]C[6a]2) +YG1 H081 H(C[6a]C[6a]2) +YG1 H111 H(C[6a]C[6a]2) +YG1 H121 H(C[6a]C[6a]2) +YG1 H151 H(C[6a]C[6a]2) +YG1 H171 H(C[6a]C[6a]2) +YG1 H181 H(C[6a]C[6a]2) +YG1 H222 H(CCHH) +YG1 H223 H(CCHH) +YG1 H221 H(CCHH) +YG1 H231 H(CC[6a]N[5a]H) +YG1 H232 H(CC[6a]N[5a]H) +YG1 H262 H(CC[5a]HO) +YG1 H261 H(CC[5a]HO) +YG1 H301 H(C[5a]C[5a]2) +YG1 H191 H(NC[6a]C) +YG1 H011 H(OC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YG1 C20 C22 SINGLE n 1.501 0.0141 1.501 0.0141 -YG1 C20 O21 DOUBLE n 1.226 0.0169 1.226 0.0169 -YG1 C20 N19 SINGLE n 1.353 0.0110 1.353 0.0110 -YG1 C16 N19 SINGLE n 1.414 0.0100 1.414 0.0100 -YG1 C16 C17 SINGLE y 1.388 0.0100 1.388 0.0100 -YG1 C17 C18 DOUBLE y 1.381 0.0100 1.381 0.0100 -YG1 C02 O01 SINGLE n 1.417 0.0200 1.417 0.0200 -YG1 C15 C16 DOUBLE y 1.389 0.0100 1.389 0.0100 -YG1 C13 C18 SINGLE y 1.392 0.0100 1.392 0.0100 -YG1 C02 C03 SINGLE n 1.506 0.0200 1.506 0.0200 -YG1 C14 C15 SINGLE y 1.386 0.0100 1.386 0.0100 -YG1 C13 C14 DOUBLE y 1.401 0.0100 1.401 0.0100 -YG1 C13 C23 SINGLE n 1.510 0.0100 1.510 0.0100 -YG1 C14 O27 SINGLE n 1.382 0.0100 1.382 0.0100 -YG1 C23 N24 SINGLE n 1.451 0.0100 1.451 0.0100 -YG1 C03 C04 SINGLE n 1.526 0.0100 1.526 0.0100 -YG1 C26 O27 SINGLE n 1.437 0.0100 1.437 0.0100 -YG1 C04 C05 SINGLE n 1.468 0.0104 1.468 0.0104 -YG1 C25 N24 SINGLE y 1.356 0.0100 1.356 0.0100 -YG1 N24 N28 SINGLE y 1.352 0.0100 1.352 0.0100 -YG1 C25 C26 SINGLE n 1.488 0.0100 1.488 0.0100 -YG1 C25 C30 DOUBLE y 1.373 0.0100 1.373 0.0100 -YG1 C29 N28 DOUBLE y 1.339 0.0100 1.339 0.0100 -YG1 C05 C06 TRIPLE n 1.190 0.0100 1.190 0.0100 -YG1 C06 C09 SINGLE n 1.435 0.0100 1.435 0.0100 -YG1 C29 C30 SINGLE y 1.403 0.0100 1.403 0.0100 -YG1 C10 C29 SINGLE n 1.474 0.0100 1.474 0.0100 -YG1 C09 C10 DOUBLE y 1.401 0.0143 1.401 0.0143 -YG1 C08 C09 SINGLE y 1.399 0.0100 1.399 0.0100 -YG1 C10 C11 SINGLE y 1.394 0.0127 1.394 0.0127 -YG1 C07 C08 DOUBLE y 1.382 0.0100 1.382 0.0100 -YG1 C11 C12 DOUBLE y 1.383 0.0100 1.383 0.0100 -YG1 C07 C12 SINGLE y 1.376 0.0124 1.376 0.0124 -YG1 C02 H021 SINGLE n 1.089 0.0100 0.981 0.0174 -YG1 C02 H022 SINGLE n 1.089 0.0100 0.981 0.0174 -YG1 C03 H031 SINGLE n 1.089 0.0100 0.980 0.0146 -YG1 C03 H032 SINGLE n 1.089 0.0100 0.980 0.0146 -YG1 C04 H041 SINGLE n 1.089 0.0100 0.983 0.0183 -YG1 C04 H042 SINGLE n 1.089 0.0100 0.983 0.0183 -YG1 C07 H071 SINGLE n 1.082 0.0130 0.944 0.0150 -YG1 C08 H081 SINGLE n 1.082 0.0130 0.941 0.0168 -YG1 C11 H111 SINGLE n 1.082 0.0130 0.941 0.0147 -YG1 C12 H121 SINGLE n 1.082 0.0130 0.943 0.0180 -YG1 C15 H151 SINGLE n 1.082 0.0130 0.940 0.0141 -YG1 C17 H171 SINGLE n 1.082 0.0130 0.942 0.0183 -YG1 C18 H181 SINGLE n 1.082 0.0130 0.943 0.0173 -YG1 C22 H222 SINGLE n 1.089 0.0100 0.971 0.0140 -YG1 C22 H223 SINGLE n 1.089 0.0100 0.971 0.0140 -YG1 C22 H221 SINGLE n 1.089 0.0100 0.971 0.0140 -YG1 C23 H231 SINGLE n 1.089 0.0100 0.978 0.0118 -YG1 C23 H232 SINGLE n 1.089 0.0100 0.978 0.0118 -YG1 C26 H262 SINGLE n 1.089 0.0100 0.980 0.0101 -YG1 C26 H261 SINGLE n 1.089 0.0100 0.980 0.0101 -YG1 C30 H301 SINGLE n 1.082 0.0130 0.941 0.0104 -YG1 N19 H191 SINGLE n 1.016 0.0100 0.874 0.0200 -YG1 O01 H011 SINGLE n 0.970 0.0120 0.846 0.0200 +YG1 C20 C22 SINGLE n 1.500 0.0160 1.500 0.0160 +YG1 C20 O21 DOUBLE n 1.226 0.0167 1.226 0.0167 +YG1 C20 N19 SINGLE n 1.353 0.0115 1.353 0.0115 +YG1 C16 N19 SINGLE n 1.414 0.0100 1.414 0.0100 +YG1 C16 C17 SINGLE y 1.381 0.0100 1.381 0.0100 +YG1 C17 C18 DOUBLE y 1.381 0.0100 1.381 0.0100 +YG1 C02 O01 SINGLE n 1.418 0.0127 1.418 0.0127 +YG1 C15 C16 DOUBLE y 1.390 0.0100 1.390 0.0100 +YG1 C13 C18 SINGLE y 1.392 0.0100 1.392 0.0100 +YG1 C02 C03 SINGLE n 1.504 0.0200 1.504 0.0200 +YG1 C14 C15 SINGLE y 1.383 0.0100 1.383 0.0100 +YG1 C13 C14 DOUBLE y 1.397 0.0100 1.397 0.0100 +YG1 C13 C23 SINGLE n 1.507 0.0100 1.507 0.0100 +YG1 C14 O27 SINGLE n 1.380 0.0100 1.380 0.0100 +YG1 C23 N24 SINGLE n 1.449 0.0119 1.449 0.0119 +YG1 C03 C04 SINGLE n 1.529 0.0100 1.529 0.0100 +YG1 C26 O27 SINGLE n 1.432 0.0117 1.432 0.0117 +YG1 C04 C05 SINGLE n 1.464 0.0100 1.464 0.0100 +YG1 C25 N24 SINGLE y 1.353 0.0100 1.353 0.0100 +YG1 N24 N28 SINGLE y 1.359 0.0137 1.359 0.0137 +YG1 C25 C26 SINGLE n 1.490 0.0100 1.490 0.0100 +YG1 C25 C30 DOUBLE y 1.379 0.0200 1.379 0.0200 +YG1 C29 N28 DOUBLE y 1.339 0.0100 1.339 0.0100 +YG1 C05 C06 TRIPLE n 1.193 0.0100 1.193 0.0100 +YG1 C06 C09 SINGLE n 1.434 0.0100 1.434 0.0100 +YG1 C29 C30 SINGLE y 1.403 0.0100 1.403 0.0100 +YG1 C10 C29 SINGLE n 1.471 0.0100 1.471 0.0100 +YG1 C09 C10 DOUBLE y 1.413 0.0100 1.413 0.0100 +YG1 C08 C09 SINGLE y 1.400 0.0110 1.400 0.0110 +YG1 C10 C11 SINGLE y 1.391 0.0100 1.391 0.0100 +YG1 C07 C08 DOUBLE y 1.379 0.0105 1.379 0.0105 +YG1 C11 C12 DOUBLE y 1.384 0.0100 1.384 0.0100 +YG1 C07 C12 SINGLE y 1.376 0.0151 1.376 0.0151 +YG1 C02 H021 SINGLE n 1.092 0.0100 0.980 0.0132 +YG1 C02 H022 SINGLE n 1.092 0.0100 0.980 0.0132 +YG1 C03 H031 SINGLE n 1.092 0.0100 0.982 0.0149 +YG1 C03 H032 SINGLE n 1.092 0.0100 0.982 0.0149 +YG1 C04 H041 SINGLE n 1.092 0.0100 0.979 0.0200 +YG1 C04 H042 SINGLE n 1.092 0.0100 0.979 0.0200 +YG1 C07 H071 SINGLE n 1.085 0.0150 0.945 0.0183 +YG1 C08 H081 SINGLE n 1.085 0.0150 0.943 0.0163 +YG1 C11 H111 SINGLE n 1.085 0.0150 0.934 0.0100 +YG1 C12 H121 SINGLE n 1.085 0.0150 0.943 0.0175 +YG1 C15 H151 SINGLE n 1.085 0.0150 0.940 0.0133 +YG1 C17 H171 SINGLE n 1.085 0.0150 0.942 0.0183 +YG1 C18 H181 SINGLE n 1.085 0.0150 0.944 0.0143 +YG1 C22 H222 SINGLE n 1.092 0.0100 0.969 0.0173 +YG1 C22 H223 SINGLE n 1.092 0.0100 0.969 0.0173 +YG1 C22 H221 SINGLE n 1.092 0.0100 0.969 0.0173 +YG1 C23 H231 SINGLE n 1.092 0.0100 0.979 0.0121 +YG1 C23 H232 SINGLE n 1.092 0.0100 0.979 0.0121 +YG1 C26 H262 SINGLE n 1.092 0.0100 0.983 0.0101 +YG1 C26 H261 SINGLE n 1.092 0.0100 0.983 0.0101 +YG1 C30 H301 SINGLE n 1.085 0.0150 0.946 0.0100 +YG1 N19 H191 SINGLE n 1.013 0.0120 0.879 0.0200 +YG1 O01 H011 SINGLE n 0.972 0.0180 0.846 0.0200 loop_ _chem_comp_angle.comp_id @@ -147,101 +206,101 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YG1 O01 C02 C03 111.456 3.00 -YG1 O01 C02 H021 109.258 1.50 -YG1 O01 C02 H022 109.258 1.50 -YG1 C03 C02 H021 109.269 1.50 -YG1 C03 C02 H022 109.269 1.50 -YG1 H021 C02 H022 108.120 1.50 -YG1 C02 C03 C04 113.223 2.16 -YG1 C02 C03 H031 108.717 1.50 -YG1 C02 C03 H032 108.717 1.50 -YG1 C04 C03 H031 108.914 1.50 -YG1 C04 C03 H032 108.914 1.50 -YG1 H031 C03 H032 107.788 1.50 -YG1 C03 C04 C05 111.839 1.50 -YG1 C03 C04 H041 109.163 1.50 -YG1 C03 C04 H042 109.163 1.50 -YG1 C05 C04 H041 107.904 3.00 -YG1 C05 C04 H042 107.904 3.00 -YG1 H041 C04 H042 107.879 1.85 -YG1 C04 C05 C06 176.729 1.94 -YG1 C05 C06 C09 177.148 2.11 -YG1 C08 C07 C12 119.932 1.50 -YG1 C08 C07 H071 119.989 1.50 -YG1 C12 C07 H071 120.080 1.50 -YG1 C09 C08 C07 119.715 1.50 -YG1 C09 C08 H081 120.252 1.50 -YG1 C07 C08 H081 120.033 1.50 -YG1 C06 C09 C10 120.104 1.63 -YG1 C06 C09 C08 119.953 1.50 -YG1 C10 C09 C08 119.943 1.50 -YG1 C29 C10 C09 120.660 1.80 -YG1 C29 C10 C11 120.263 1.50 -YG1 C09 C10 C11 119.076 1.58 -YG1 C10 C11 C12 121.241 1.50 -YG1 C10 C11 H111 119.168 1.50 -YG1 C12 C11 H111 119.591 1.50 -YG1 C11 C12 C07 120.094 1.50 -YG1 C11 C12 H121 119.852 1.50 -YG1 C07 C12 H121 120.054 1.50 -YG1 C18 C13 C14 118.022 1.50 -YG1 C18 C13 C23 121.778 1.50 -YG1 C14 C13 C23 120.200 1.50 -YG1 C15 C14 C13 120.713 1.50 -YG1 C15 C14 O27 121.476 3.00 -YG1 C13 C14 O27 117.810 2.07 -YG1 C16 C15 C14 120.001 1.50 -YG1 C16 C15 H151 120.332 1.50 -YG1 C14 C15 H151 119.667 1.50 -YG1 N19 C16 C17 120.537 3.00 -YG1 N19 C16 C15 119.151 3.00 -YG1 C17 C16 C15 120.312 1.50 -YG1 C16 C17 C18 120.046 1.50 -YG1 C16 C17 H171 119.877 1.50 -YG1 C18 C17 H171 120.077 1.50 -YG1 C17 C18 C13 120.905 1.50 -YG1 C17 C18 H181 119.583 1.50 -YG1 C13 C18 H181 119.512 1.50 -YG1 C22 C20 O21 121.781 1.50 -YG1 C22 C20 N19 115.097 1.50 -YG1 O21 C20 N19 123.122 1.50 -YG1 C20 C22 H222 109.546 1.50 -YG1 C20 C22 H223 109.546 1.50 -YG1 C20 C22 H221 109.546 1.50 -YG1 H222 C22 H223 109.365 1.50 -YG1 H222 C22 H221 109.365 1.50 -YG1 H223 C22 H221 109.365 1.50 -YG1 C13 C23 N24 112.489 1.50 -YG1 C13 C23 H231 109.249 1.50 -YG1 C13 C23 H232 109.249 1.50 -YG1 N24 C23 H231 108.929 1.50 -YG1 N24 C23 H232 108.929 1.50 -YG1 H231 C23 H232 107.929 1.50 -YG1 N24 C25 C26 124.381 1.50 -YG1 N24 C25 C30 106.338 1.50 -YG1 C26 C25 C30 129.281 2.73 -YG1 O27 C26 C25 108.981 2.44 -YG1 O27 C26 H262 109.897 1.50 -YG1 O27 C26 H261 109.897 1.50 -YG1 C25 C26 H262 109.384 1.50 -YG1 C25 C26 H261 109.384 1.50 -YG1 H262 C26 H261 108.298 1.50 -YG1 N28 C29 C30 110.519 1.50 -YG1 N28 C29 C10 120.173 1.50 -YG1 C30 C29 C10 129.308 1.50 -YG1 C25 C30 C29 106.496 1.50 -YG1 C25 C30 H301 126.319 1.50 -YG1 C29 C30 H301 127.185 1.50 -YG1 C20 N19 C16 127.894 1.50 -YG1 C20 N19 H191 116.432 1.78 -YG1 C16 N19 H191 115.674 1.69 -YG1 C23 N24 C25 129.901 1.50 -YG1 C23 N24 N28 118.942 1.50 -YG1 C25 N24 N28 111.157 1.50 -YG1 N24 N28 C29 105.489 1.50 -YG1 C02 O01 H011 108.576 2.78 -YG1 C14 O27 C26 116.597 1.60 +YG1 O01 C02 C03 111.591 3.00 +YG1 O01 C02 H021 109.258 1.50 +YG1 O01 C02 H022 109.258 1.50 +YG1 C03 C02 H021 109.203 1.50 +YG1 C03 C02 H022 109.203 1.50 +YG1 H021 C02 H022 108.018 1.50 +YG1 C02 C03 C04 113.693 3.00 +YG1 C02 C03 H031 108.544 2.13 +YG1 C02 C03 H032 108.544 2.13 +YG1 C04 C03 H031 109.220 3.00 +YG1 C04 C03 H032 109.220 3.00 +YG1 H031 C03 H032 107.780 1.50 +YG1 C03 C04 C05 112.168 2.27 +YG1 C03 C04 H041 108.808 1.58 +YG1 C03 C04 H042 108.808 1.58 +YG1 C05 C04 H041 108.951 3.00 +YG1 C05 C04 H042 108.951 3.00 +YG1 H041 C04 H042 107.484 3.00 +YG1 C04 C05 C06 180.000 3.00 +YG1 C05 C06 C09 180.000 3.00 +YG1 C08 C07 C12 119.949 1.50 +YG1 C08 C07 H071 119.971 1.50 +YG1 C12 C07 H071 120.081 1.50 +YG1 C09 C08 C07 120.988 1.50 +YG1 C09 C08 H081 119.387 1.50 +YG1 C07 C08 H081 119.626 1.50 +YG1 C06 C09 C10 120.908 1.50 +YG1 C06 C09 C08 119.569 1.67 +YG1 C10 C09 C08 119.523 1.50 +YG1 C29 C10 C09 122.102 3.00 +YG1 C29 C10 C11 119.409 1.50 +YG1 C09 C10 C11 118.489 3.00 +YG1 C10 C11 C12 120.968 1.50 +YG1 C10 C11 H111 119.347 1.50 +YG1 C12 C11 H111 119.684 1.50 +YG1 C11 C12 C07 120.083 1.50 +YG1 C11 C12 H121 119.860 1.50 +YG1 C07 C12 H121 120.057 1.50 +YG1 C18 C13 C14 118.171 1.50 +YG1 C18 C13 C23 121.848 2.22 +YG1 C14 C13 C23 119.982 1.50 +YG1 C15 C14 C13 120.634 1.50 +YG1 C15 C14 O27 121.572 3.00 +YG1 C13 C14 O27 117.795 3.00 +YG1 C16 C15 C14 119.927 1.50 +YG1 C16 C15 H151 120.301 1.50 +YG1 C14 C15 H151 119.772 1.50 +YG1 N19 C16 C17 120.172 3.00 +YG1 N19 C16 C15 119.573 3.00 +YG1 C17 C16 C15 120.256 1.50 +YG1 C16 C17 C18 120.111 1.50 +YG1 C16 C17 H171 119.833 1.50 +YG1 C18 C17 H171 120.056 1.50 +YG1 C17 C18 C13 120.902 1.50 +YG1 C17 C18 H181 119.544 1.50 +YG1 C13 C18 H181 119.555 1.50 +YG1 C22 C20 O21 121.839 1.50 +YG1 C22 C20 N19 115.125 1.50 +YG1 O21 C20 N19 123.036 1.50 +YG1 C20 C22 H222 109.598 1.50 +YG1 C20 C22 H223 109.598 1.50 +YG1 C20 C22 H221 109.598 1.50 +YG1 H222 C22 H223 109.363 2.66 +YG1 H222 C22 H221 109.363 2.66 +YG1 H223 C22 H221 109.363 2.66 +YG1 C13 C23 N24 113.384 2.10 +YG1 C13 C23 H231 109.342 1.50 +YG1 C13 C23 H232 109.342 1.50 +YG1 N24 C23 H231 108.939 1.50 +YG1 N24 C23 H232 108.939 1.50 +YG1 H231 C23 H232 107.955 1.50 +YG1 N24 C25 C26 123.225 1.73 +YG1 N24 C25 C30 106.359 1.50 +YG1 C26 C25 C30 130.416 1.50 +YG1 O27 C26 C25 108.413 2.63 +YG1 O27 C26 H262 109.900 1.50 +YG1 O27 C26 H261 109.900 1.50 +YG1 C25 C26 H262 109.496 1.50 +YG1 C25 C26 H261 109.496 1.50 +YG1 H262 C26 H261 108.289 1.50 +YG1 N28 C29 C30 110.483 1.50 +YG1 N28 C29 C10 120.261 1.90 +YG1 C30 C29 C10 129.256 1.52 +YG1 C25 C30 C29 106.397 1.50 +YG1 C25 C30 H301 126.300 1.50 +YG1 C29 C30 H301 127.303 1.50 +YG1 C20 N19 C16 127.846 1.81 +YG1 C20 N19 H191 116.458 3.00 +YG1 C16 N19 H191 115.696 3.00 +YG1 C23 N24 C25 129.976 1.50 +YG1 C23 N24 N28 118.830 1.50 +YG1 C25 N24 N28 111.194 1.50 +YG1 N24 N28 C29 105.567 1.50 +YG1 C02 O01 H011 108.921 3.00 +YG1 C14 O27 C26 117.121 1.50 loop_ _chem_comp_tor.comp_id @@ -253,85 +312,105 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -YG1 sp3_sp3_4 O01 C02 C03 C04 180.000 10.0 3 -YG1 sp3_sp3_1 C03 C02 O01 H011 180.000 10.0 3 -YG1 const_56 C23 C13 C14 O27 0.000 10.0 2 -YG1 const_23 C23 C13 C18 C17 180.000 10.0 2 -YG1 sp2_sp3_8 C18 C13 C23 N24 -90.000 10.0 6 -YG1 const_39 O27 C14 C15 C16 180.000 10.0 2 -YG1 sp2_sp2_9 C15 C14 O27 C26 180.000 5.0 2 -YG1 const_34 C14 C15 C16 N19 180.000 10.0 2 -YG1 const_31 N19 C16 C17 C18 180.000 10.0 2 -YG1 sp2_sp2_5 C17 C16 N19 C20 180.000 5.0 2 -YG1 const_25 C16 C17 C18 C13 0.000 10.0 2 -YG1 sp2_sp3_1 O21 C20 C22 H222 0.000 10.0 6 -YG1 sp2_sp2_1 C22 C20 N19 C16 180.000 5.0 2 -YG1 sp2_sp3_14 C25 N24 C23 C13 -90.000 10.0 6 -YG1 sp3_sp3_13 C02 C03 C04 C05 180.000 10.0 3 -YG1 sp2_sp3_20 N24 C25 C26 O27 -90.000 10.0 6 -YG1 const_59 C26 C25 C30 C29 180.000 10.0 2 -YG1 const_44 C26 C25 N24 C23 0.000 10.0 2 -YG1 sp3_sp3_22 C25 C26 O27 C14 180.000 10.0 3 -YG1 const_49 N28 C29 C30 C25 0.000 10.0 2 -YG1 const_47 C30 C29 N28 N24 0.000 10.0 2 -YG1 const_46 C23 N24 N28 C29 180.000 10.0 2 -YG1 sp3_sp3_25 C06 C05 C04 C03 180.000 10.0 3 -YG1 other_tor_1 C04 C05 C06 C09 180.000 10.0 1 -YG1 other_tor_2 C05 C06 C09 C10 90.000 10.0 1 -YG1 const_61 C08 C07 C12 C11 0.000 10.0 2 -YG1 const_sp2_sp2_1 C12 C07 C08 C09 0.000 5.0 2 -YG1 const_sp2_sp2_6 C07 C08 C09 C06 180.000 5.0 2 -YG1 const_12 C06 C09 C10 C29 0.000 10.0 2 -YG1 sp2_sp2_12 C09 C10 C29 N28 0.000 5.0 2 -YG1 const_15 C29 C10 C11 C12 180.000 10.0 2 -YG1 const_17 C10 C11 C12 C07 0.000 10.0 2 +YG1 sp3_sp3_1 O01 C02 C03 C04 180.000 10.0 3 +YG1 sp3_sp3_2 C03 C02 O01 H011 180.000 10.0 3 +YG1 const_0 C23 C13 C14 O27 0.000 0.0 1 +YG1 const_1 C23 C13 C18 C17 180.000 0.0 1 +YG1 sp2_sp3_1 C18 C13 C23 N24 -90.000 20.0 6 +YG1 const_2 O27 C14 C15 C16 180.000 0.0 1 +YG1 sp2_sp2_1 C15 C14 O27 C26 180.000 5.0 2 +YG1 const_3 C14 C15 C16 N19 180.000 0.0 1 +YG1 const_4 N19 C16 C17 C18 180.000 0.0 1 +YG1 sp2_sp2_2 C17 C16 N19 C20 180.000 5.0 2 +YG1 const_5 C16 C17 C18 C13 0.000 0.0 1 +YG1 sp2_sp3_2 O21 C20 C22 H222 0.000 20.0 6 +YG1 sp2_sp2_3 C22 C20 N19 C16 180.000 5.0 2 +YG1 sp2_sp3_3 C25 N24 C23 C13 -90.000 20.0 6 +YG1 sp3_sp3_3 C02 C03 C04 C05 180.000 10.0 3 +YG1 sp2_sp3_4 N24 C25 C26 O27 -90.000 20.0 6 +YG1 const_6 C26 C25 C30 C29 180.000 0.0 1 +YG1 const_7 C26 C25 N24 C23 0.000 0.0 1 +YG1 sp2_sp3_5 C25 C26 O27 C14 180.000 20.0 3 +YG1 const_8 N28 C29 C30 C25 0.000 0.0 1 +YG1 const_9 C30 C29 N28 N24 0.000 0.0 1 +YG1 const_10 C23 N24 N28 C29 180.000 0.0 1 +YG1 const_11 C08 C07 C12 C11 0.000 0.0 1 +YG1 const_12 C12 C07 C08 C09 0.000 0.0 1 +YG1 const_13 C07 C08 C09 C06 180.000 0.0 1 +YG1 const_14 C06 C09 C10 C29 0.000 0.0 1 +YG1 sp2_sp2_4 C09 C10 C29 N28 0.000 5.0 2 +YG1 const_15 C29 C10 C11 C12 180.000 0.0 1 +YG1 const_16 C10 C11 C12 C07 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -YG1 plan-1 C06 0.020 -YG1 plan-1 C07 0.020 -YG1 plan-1 C08 0.020 -YG1 plan-1 C09 0.020 -YG1 plan-1 C10 0.020 -YG1 plan-1 C11 0.020 -YG1 plan-1 C12 0.020 -YG1 plan-1 C29 0.020 +YG1 plan-1 C06 0.020 +YG1 plan-1 C07 0.020 +YG1 plan-1 C08 0.020 +YG1 plan-1 C09 0.020 +YG1 plan-1 C10 0.020 +YG1 plan-1 C11 0.020 +YG1 plan-1 C12 0.020 +YG1 plan-1 C29 0.020 YG1 plan-1 H071 0.020 YG1 plan-1 H081 0.020 YG1 plan-1 H111 0.020 YG1 plan-1 H121 0.020 -YG1 plan-2 C13 0.020 -YG1 plan-2 C14 0.020 -YG1 plan-2 C15 0.020 -YG1 plan-2 C16 0.020 -YG1 plan-2 C17 0.020 -YG1 plan-2 C18 0.020 -YG1 plan-2 C23 0.020 +YG1 plan-2 C13 0.020 +YG1 plan-2 C14 0.020 +YG1 plan-2 C15 0.020 +YG1 plan-2 C16 0.020 +YG1 plan-2 C17 0.020 +YG1 plan-2 C18 0.020 +YG1 plan-2 C23 0.020 YG1 plan-2 H151 0.020 YG1 plan-2 H171 0.020 YG1 plan-2 H181 0.020 -YG1 plan-2 N19 0.020 -YG1 plan-2 O27 0.020 -YG1 plan-3 C10 0.020 -YG1 plan-3 C23 0.020 -YG1 plan-3 C25 0.020 -YG1 plan-3 C26 0.020 -YG1 plan-3 C29 0.020 -YG1 plan-3 C30 0.020 +YG1 plan-2 N19 0.020 +YG1 plan-2 O27 0.020 +YG1 plan-3 C10 0.020 +YG1 plan-3 C23 0.020 +YG1 plan-3 C25 0.020 +YG1 plan-3 C26 0.020 +YG1 plan-3 C29 0.020 +YG1 plan-3 C30 0.020 YG1 plan-3 H301 0.020 -YG1 plan-3 N24 0.020 -YG1 plan-3 N28 0.020 -YG1 plan-4 C20 0.020 -YG1 plan-4 C22 0.020 -YG1 plan-4 N19 0.020 -YG1 plan-4 O21 0.020 -YG1 plan-5 C16 0.020 -YG1 plan-5 C20 0.020 +YG1 plan-3 N24 0.020 +YG1 plan-3 N28 0.020 +YG1 plan-4 C20 0.020 +YG1 plan-4 C22 0.020 +YG1 plan-4 N19 0.020 +YG1 plan-4 O21 0.020 +YG1 plan-5 C16 0.020 +YG1 plan-5 C20 0.020 YG1 plan-5 H191 0.020 -YG1 plan-5 N19 0.020 +YG1 plan-5 N19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +YG1 ring-1 C07 YES +YG1 ring-1 C08 YES +YG1 ring-1 C09 YES +YG1 ring-1 C10 YES +YG1 ring-1 C11 YES +YG1 ring-1 C12 YES +YG1 ring-2 C13 YES +YG1 ring-2 C14 YES +YG1 ring-2 C15 YES +YG1 ring-2 C16 YES +YG1 ring-2 C17 YES +YG1 ring-2 C18 YES +YG1 ring-3 C25 YES +YG1 ring-3 C29 YES +YG1 ring-3 C30 YES +YG1 ring-3 N24 YES +YG1 ring-3 N28 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -339,20 +418,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -YG1 SMILES ACDLabs 12.01 CC(=O)Nc1ccc2Cn3nc(cc3COc2c1)c1ccccc1C#CCCCO -YG1 InChI InChI 1.03 InChI=1S/C24H23N3O3/c1-17(29)25-20-11-10-19-15-27-21(16-30-24(19)13-20)14-23(26-27)22-9-5-4-8-18(22)7-3-2-6-12-28/h4-5,8-11,13-14,28H,2,6,12,15-16H2,1H3,(H,25,29) -YG1 InChIKey InChI 1.03 VVMOXIHBNMUNFJ-UHFFFAOYSA-N -YG1 SMILES_CANONICAL CACTVS 3.385 CC(=O)Nc1ccc2Cn3nc(cc3COc2c1)c4ccccc4C#CCCCO -YG1 SMILES CACTVS 3.385 CC(=O)Nc1ccc2Cn3nc(cc3COc2c1)c4ccccc4C#CCCCO -YG1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC(=O)Nc1ccc2c(c1)OCc3cc(nn3C2)c4ccccc4C#CCCCO -YG1 SMILES "OpenEye OEToolkits" 2.0.7 CC(=O)Nc1ccc2c(c1)OCc3cc(nn3C2)c4ccccc4C#CCCCO +YG1 SMILES ACDLabs 12.01 "CC(=O)Nc1ccc2Cn3nc(cc3COc2c1)c1ccccc1C#CCCCO" +YG1 InChI InChI 1.03 "InChI=1S/C24H23N3O3/c1-17(29)25-20-11-10-19-15-27-21(16-30-24(19)13-20)14-23(26-27)22-9-5-4-8-18(22)7-3-2-6-12-28/h4-5,8-11,13-14,28H,2,6,12,15-16H2,1H3,(H,25,29)" +YG1 InChIKey InChI 1.03 VVMOXIHBNMUNFJ-UHFFFAOYSA-N +YG1 SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1ccc2Cn3nc(cc3COc2c1)c4ccccc4C#CCCCO" +YG1 SMILES CACTVS 3.385 "CC(=O)Nc1ccc2Cn3nc(cc3COc2c1)c4ccccc4C#CCCCO" +YG1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1ccc2c(c1)OCc3cc(nn3C2)c4ccccc4C#CCCCO" +YG1 SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1ccc2c(c1)OCc3cc(nn3C2)c4ccccc4C#CCCCO" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -YG1 acedrg 243 "dictionary generator" -YG1 acedrg_database 11 "data source" -YG1 rdkit 2017.03.2 "Chemoinformatics tool" -YG1 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YG1 acedrg 326 "dictionary generator" +YG1 acedrg_database 12 "data source" +YG1 rdkit 2023.03.3 "Chemoinformatics tool" +YG1 servalcat 0.4.120 'optimization tool' diff --git a/y/YG7.cif b/y/YG7.cif index 8ff537691..a1396873a 100644 --- a/y/YG7.cif +++ b/y/YG7.cif @@ -7,153 +7,219 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -YG7 YG7 5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl}-1-benzofuran-2-carboxamide NON-POLYMER 60 33 . +YG7 YG7 "5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl}-1-benzofuran-2-carboxamide" NON-POLYMER 60 33 . data_comp_YG7 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YG7 C10 C CH2 0 154.238 165.624 147.952 -YG7 C13 C CH2 0 151.677 169.212 148.349 -YG7 C15 C CR6 0 156.239 166.006 149.436 -YG7 C17 C CR5 0 152.198 171.692 150.187 -YG7 C20 C CR56 0 153.547 171.454 150.627 -YG7 C21 C CR56 0 157.387 166.863 151.384 -YG7 C22 C CR15 0 151.451 171.838 151.321 -YG7 C24 C CR16 0 157.156 164.452 151.074 -YG7 C26 C CR15 0 157.992 167.676 152.394 -YG7 C28 C CR16 0 154.687 171.274 152.796 -YG7 C08 C CH2 0 153.269 166.662 147.427 -YG7 C09 C CH2 0 155.032 168.219 146.903 -YG7 C11 C CH2 0 156.020 167.102 147.170 -YG7 C12 C CH2 0 152.772 169.045 147.304 -YG7 C14 C CH2 0 150.945 170.546 148.274 -YG7 C16 C CH2 0 151.738 171.758 148.761 -YG7 C18 C CR16 0 156.693 167.097 150.188 -YG7 C19 C CR16 0 156.472 164.693 149.888 -YG7 C23 C CR56 0 157.596 165.551 151.789 -YG7 C25 C CR56 0 153.531 171.473 152.040 -YG7 C27 C CR16 0 154.765 171.229 149.964 -YG7 C29 C CR5 0 158.513 166.837 153.318 -YG7 C30 C CR6 0 155.923 171.029 150.719 -YG7 C31 C CR16 0 155.874 171.053 152.123 -YG7 C32 C C 0 159.243 167.101 154.564 -YG7 C33 C CSP 0 157.179 170.797 150.050 -YG7 N03 N NT 0 153.777 168.030 147.659 -YG7 N04 N NR6 0 155.547 166.224 148.250 -YG7 N05 N NR5 0 152.240 171.709 152.433 -YG7 N06 N NH2 0 159.628 166.051 155.278 -YG7 N07 N NSP 0 158.160 170.609 149.484 -YG7 O01 O O2 0 158.284 165.520 152.974 -YG7 O02 O O 0 159.478 168.258 154.912 -YG7 H1 H H 0 153.869 165.219 148.765 -YG7 H2 H H 0 154.350 164.916 147.284 -YG7 H3 H H 0 152.071 169.110 149.240 -YG7 H4 H H 0 151.021 168.493 148.233 -YG7 H5 H H 0 150.521 172.005 151.342 -YG7 H6 H H 0 157.312 163.575 151.372 -YG7 H7 H H 0 158.022 168.615 152.412 -YG7 H8 H H 0 154.657 171.289 153.735 -YG7 H9 H H 0 153.135 166.524 146.468 -YG7 H10 H H 0 152.406 166.551 147.873 -YG7 H11 H H 0 154.831 168.250 145.946 -YG7 H12 H H 0 155.437 169.073 147.155 -YG7 H13 H H 0 156.888 167.486 147.410 -YG7 H14 H H 0 156.139 166.574 146.353 -YG7 H15 H H 0 153.223 169.901 147.176 -YG7 H16 H H 0 152.363 168.797 146.451 -YG7 H17 H H 0 150.125 170.486 148.807 -YG7 H18 H H 0 150.682 170.709 147.344 -YG7 H19 H H 0 152.522 171.876 148.183 -YG7 H20 H H 0 151.181 172.559 148.650 -YG7 H21 H H 0 156.536 167.975 149.884 -YG7 H22 H H 0 156.160 163.962 149.380 -YG7 H23 H H 0 154.794 171.213 149.032 -YG7 H24 H H 0 156.661 170.918 152.621 -YG7 H28 H H 0 151.961 171.768 153.262 -YG7 H29 H H 0 160.070 166.181 156.033 -YG7 H30 H H 0 159.442 165.231 154.999 +YG7 C10 C1 C CH2 0 154.115 166.390 150.132 +YG7 C13 C2 C CH2 0 151.319 169.488 148.271 +YG7 C15 C3 C CR6 0 156.625 165.816 150.368 +YG7 C17 C4 C CR5 0 151.261 172.613 149.003 +YG7 C20 C5 C CR56 0 152.438 172.670 149.839 +YG7 C21 C6 C CR56 0 158.746 165.359 151.466 +YG7 C22 C7 C CR15 0 150.252 173.173 149.731 +YG7 C24 C8 C CR16 0 157.532 163.527 150.420 +YG7 C26 C9 C CR15 0 159.990 165.450 152.163 +YG7 C28 C10 C CR16 0 152.944 173.496 152.091 +YG7 C08 C11 C CH2 0 153.340 166.873 148.921 +YG7 C09 C12 C CH2 0 154.984 168.649 148.532 +YG7 C11 C13 C CH2 0 155.811 168.165 149.709 +YG7 C12 C14 C CH2 0 152.628 168.953 147.688 +YG7 C14 C15 C CH2 0 150.616 170.623 147.527 +YG7 C16 C16 C CH2 0 151.198 172.040 147.615 +YG7 C18 C17 C CR16 0 157.740 166.253 151.109 +YG7 C19 C18 C CR16 0 156.537 164.420 150.077 +YG7 C23 C19 C CR56 0 158.613 164.025 151.114 +YG7 C25 C20 C CR56 0 152.051 173.280 151.051 +YG7 C27 C21 C CR16 0 153.764 172.270 149.679 +YG7 C29 C22 C CR5 0 160.528 164.210 152.193 +YG7 C30 C23 C CR6 0 154.653 172.485 150.715 +YG7 C31 C24 C CR16 0 154.249 173.092 151.912 +YG7 C32 C25 C C 0 161.781 163.703 152.770 +YG7 C33 C26 C CSP 0 156.023 172.077 150.565 +YG7 N03 N1 N N30 0 153.532 168.346 148.731 +YG7 N04 N2 N NH0 0 155.556 166.735 150.024 +YG7 N05 N3 N NH1 0 150.716 173.575 150.955 +YG7 N06 N4 N NH2 0 162.014 162.395 152.648 +YG7 N07 N5 N NSP 0 157.113 171.753 150.446 +YG7 O01 O1 O O 0 159.699 163.306 151.555 +YG7 O02 O2 O O 0 162.561 164.478 153.331 +YG7 H1 H1 H H 0 154.002 165.424 150.219 +YG7 H2 H2 H H 0 153.743 166.806 150.938 +YG7 H3 H3 H H 0 150.688 168.737 148.331 +YG7 H4 H4 H H 0 151.493 169.785 149.191 +YG7 H5 H5 H H 0 149.360 173.274 149.440 +YG7 H6 H6 H H 0 157.466 162.614 150.192 +YG7 H7 H7 H H 0 160.365 166.228 152.530 +YG7 H8 H8 H H 0 152.666 173.905 152.896 +YG7 H9 H9 H H 0 153.644 166.388 148.120 +YG7 H10 H10 H H 0 152.385 166.677 149.053 +YG7 H11 H11 H H 0 155.108 169.620 148.436 +YG7 H12 H12 H H 0 155.305 168.219 147.708 +YG7 H13 H13 H H 0 155.603 168.713 150.496 +YG7 H14 H14 H H 0 156.759 168.293 149.498 +YG7 H15 H15 H H 0 153.100 169.685 147.241 +YG7 H16 H16 H H 0 152.422 168.281 147.008 +YG7 H17 H17 H H 0 150.561 170.383 146.576 +YG7 H18 H18 H H 0 149.687 170.665 147.843 +YG7 H19 H19 H H 0 150.658 172.629 147.057 +YG7 H20 H20 H H 0 152.095 172.029 147.235 +YG7 H21 H21 H H 0 157.830 167.158 151.345 +YG7 H22 H22 H H 0 155.797 164.101 149.587 +YG7 H23 H23 H H 0 154.043 171.864 148.885 +YG7 H24 H24 H H 0 154.874 173.228 152.606 +YG7 H28 H28 H H 0 150.235 173.958 151.575 +YG7 H29 H29 H H 0 162.752 162.061 152.977 +YG7 H30 H30 H H 0 161.434 161.879 152.243 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YG7 C10 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>} +YG7 C13 C(CN[6]HH)(CCHH)(H)2 +YG7 C15 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(N[6]C[6]2){2|C<3>,2|C<4>,5|H<1>} +YG7 C17 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>} +YG7 C20 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<2>,1|C<3>,3|H<1>} +YG7 C21 C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|H<1>,1|N<3>,2|C<3>} +YG7 C22 C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>} +YG7 C24 C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]C[6a]H)(H){1|N<3>,3|C<3>} +YG7 C26 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>} +YG7 C28 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +YG7 C08 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +YG7 C09 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +YG7 C11 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>} +YG7 C12 C(N[6]C[6]2)(CCHH)(H)2 +YG7 C14 C(CC[5a]HH)(CCHH)(H)2 +YG7 C16 C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2 +YG7 C18 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]N[6])(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>} +YG7 C19 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]N[6])(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>} +YG7 C23 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(O[5a]C[5a]){2|C<3>,3|H<1>} +YG7 C25 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>} +YG7 C27 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +YG7 C29 C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CNO){2|C<3>} +YG7 C30 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CN){1|H<1>,2|C<3>} +YG7 C31 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<3>} +YG7 C32 C(C[5a]C[5a]O[5a])(NHH)(O) +YG7 C33 C(C[6a]C[6a]2)(N) +YG7 N03 N[6](C[6]C[6]HH)2(CCHH){1|N<3>,4|H<1>} +YG7 N04 N[6](C[6a]C[6a]2)(C[6]C[6]HH)2{1|N<3>,2|C<3>,6|H<1>} +YG7 N05 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>} +YG7 N06 N(CC[5a]O)(H)2 +YG7 N07 N(CC[6a]) +YG7 O01 O[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>} +YG7 O02 O(CC[5a]N) +YG7 H1 H(C[6]C[6]N[6]H) +YG7 H2 H(C[6]C[6]N[6]H) +YG7 H3 H(CCCH) +YG7 H4 H(CCCH) +YG7 H5 H(C[5a]C[5a]N[5a]) +YG7 H6 H(C[6a]C[5a,6a]C[6a]) +YG7 H7 H(C[5a]C[5a,6a]C[5a]) +YG7 H8 H(C[6a]C[5a,6a]C[6a]) +YG7 H9 H(C[6]C[6]N[6]H) +YG7 H10 H(C[6]C[6]N[6]H) +YG7 H11 H(C[6]C[6]N[6]H) +YG7 H12 H(C[6]C[6]N[6]H) +YG7 H13 H(C[6]C[6]N[6]H) +YG7 H14 H(C[6]C[6]N[6]H) +YG7 H15 H(CN[6]CH) +YG7 H16 H(CN[6]CH) +YG7 H17 H(CCCH) +YG7 H18 H(CCCH) +YG7 H19 H(CC[5a]CH) +YG7 H20 H(CC[5a]CH) +YG7 H21 H(C[6a]C[5a,6a]C[6a]) +YG7 H22 H(C[6a]C[6a]2) +YG7 H23 H(C[6a]C[5a,6a]C[6a]) +YG7 H24 H(C[6a]C[6a]2) +YG7 H28 H(N[5a]C[5a,6a]C[5a]) +YG7 H29 H(NCH) +YG7 H30 H(NCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YG7 C30 C33 SINGLE n 1.442 0.0100 1.442 0.0100 -YG7 C33 N07 TRIPLE n 1.149 0.0200 1.149 0.0200 -YG7 C14 C16 SINGLE n 1.525 0.0100 1.525 0.0100 -YG7 C17 C16 SINGLE n 1.500 0.0100 1.500 0.0100 -YG7 C27 C30 SINGLE y 1.392 0.0107 1.392 0.0107 -YG7 C20 C27 DOUBLE y 1.401 0.0104 1.401 0.0104 -YG7 C13 C14 SINGLE n 1.518 0.0153 1.518 0.0153 -YG7 C30 C31 DOUBLE y 1.399 0.0124 1.399 0.0124 -YG7 C17 C20 SINGLE y 1.439 0.0100 1.439 0.0100 -YG7 C17 C22 DOUBLE y 1.365 0.0100 1.365 0.0100 +YG7 C30 C33 SINGLE n 1.438 0.0100 1.438 0.0100 +YG7 C33 N07 TRIPLE n 1.143 0.0104 1.143 0.0104 +YG7 C14 C16 SINGLE n 1.520 0.0193 1.520 0.0193 +YG7 C17 C16 SINGLE n 1.501 0.0100 1.501 0.0100 +YG7 C27 C30 SINGLE y 1.383 0.0100 1.383 0.0100 +YG7 C20 C27 DOUBLE y 1.394 0.0100 1.394 0.0100 +YG7 C13 C14 SINGLE n 1.523 0.0100 1.523 0.0100 +YG7 C30 C31 DOUBLE y 1.402 0.0118 1.402 0.0118 +YG7 C17 C20 SINGLE y 1.445 0.0100 1.445 0.0100 +YG7 C17 C22 DOUBLE y 1.364 0.0100 1.364 0.0100 YG7 C20 C25 SINGLE y 1.411 0.0100 1.411 0.0100 -YG7 C28 C31 SINGLE y 1.378 0.0106 1.378 0.0106 +YG7 C28 C31 SINGLE y 1.377 0.0100 1.377 0.0100 YG7 C22 N05 SINGLE y 1.369 0.0100 1.369 0.0100 -YG7 C24 C19 DOUBLE y 1.383 0.0109 1.383 0.0109 +YG7 C24 C19 DOUBLE y 1.379 0.0100 1.379 0.0100 YG7 C24 C23 SINGLE y 1.380 0.0100 1.380 0.0100 -YG7 C28 C25 DOUBLE y 1.392 0.0100 1.392 0.0100 +YG7 C28 C25 DOUBLE y 1.387 0.0100 1.387 0.0100 YG7 C25 N05 SINGLE y 1.370 0.0100 1.370 0.0100 -YG7 C13 C12 SINGLE n 1.519 0.0160 1.519 0.0160 -YG7 C12 N03 SINGLE n 1.469 0.0100 1.469 0.0100 -YG7 C15 C19 SINGLE y 1.396 0.0142 1.396 0.0142 -YG7 C09 N03 SINGLE n 1.469 0.0137 1.469 0.0137 -YG7 C09 C11 SINGLE n 1.511 0.0100 1.511 0.0100 -YG7 C08 N03 SINGLE n 1.469 0.0137 1.469 0.0137 -YG7 C10 C08 SINGLE n 1.511 0.0100 1.511 0.0100 -YG7 C23 O01 SINGLE y 1.371 0.0100 1.371 0.0100 +YG7 C13 C12 SINGLE n 1.525 0.0100 1.525 0.0100 +YG7 C12 N03 SINGLE n 1.472 0.0176 1.472 0.0176 +YG7 C15 C19 SINGLE y 1.420 0.0100 1.420 0.0100 +YG7 C09 N03 SINGLE n 1.453 0.0200 1.453 0.0200 +YG7 C09 C11 SINGLE n 1.512 0.0112 1.512 0.0112 +YG7 C08 N03 SINGLE n 1.453 0.0200 1.453 0.0200 +YG7 C10 C08 SINGLE n 1.512 0.0112 1.512 0.0112 +YG7 C23 O01 SINGLE y 1.375 0.0105 1.375 0.0105 YG7 C21 C23 DOUBLE y 1.391 0.0100 1.391 0.0100 -YG7 C29 O01 SINGLE y 1.379 0.0100 1.379 0.0100 -YG7 C11 N04 SINGLE n 1.467 0.0100 1.467 0.0100 -YG7 C15 N04 SINGLE n 1.384 0.0200 1.384 0.0200 -YG7 C15 C18 DOUBLE y 1.393 0.0132 1.393 0.0132 -YG7 C10 N04 SINGLE n 1.467 0.0100 1.467 0.0100 -YG7 C32 N06 SINGLE n 1.325 0.0100 1.325 0.0100 -YG7 C21 C18 SINGLE y 1.400 0.0100 1.400 0.0100 -YG7 C21 C26 SINGLE y 1.431 0.0100 1.431 0.0100 -YG7 C29 C32 SINGLE n 1.465 0.0107 1.465 0.0107 +YG7 C29 O01 SINGLE y 1.381 0.0100 1.381 0.0100 +YG7 C11 N04 SINGLE n 1.457 0.0149 1.457 0.0149 +YG7 C15 N04 SINGLE n 1.414 0.0147 1.414 0.0147 +YG7 C15 C18 DOUBLE y 1.400 0.0100 1.400 0.0100 +YG7 C10 N04 SINGLE n 1.457 0.0149 1.457 0.0149 +YG7 C32 N06 SINGLE n 1.332 0.0100 1.332 0.0100 +YG7 C21 C18 SINGLE y 1.393 0.0112 1.393 0.0112 +YG7 C21 C26 SINGLE y 1.429 0.0100 1.429 0.0100 +YG7 C29 C32 SINGLE n 1.464 0.0136 1.464 0.0136 YG7 C26 C29 DOUBLE y 1.351 0.0100 1.351 0.0100 -YG7 C32 O02 DOUBLE n 1.231 0.0100 1.231 0.0100 -YG7 C10 H1 SINGLE n 1.089 0.0100 0.980 0.0187 -YG7 C10 H2 SINGLE n 1.089 0.0100 0.980 0.0187 -YG7 C13 H3 SINGLE n 1.089 0.0100 0.981 0.0160 -YG7 C13 H4 SINGLE n 1.089 0.0100 0.981 0.0160 -YG7 C22 H5 SINGLE n 1.082 0.0130 0.945 0.0191 -YG7 C24 H6 SINGLE n 1.082 0.0130 0.940 0.0105 -YG7 C26 H7 SINGLE n 1.082 0.0130 0.940 0.0102 -YG7 C28 H8 SINGLE n 1.082 0.0130 0.940 0.0114 -YG7 C08 H9 SINGLE n 1.089 0.0100 0.978 0.0109 -YG7 C08 H10 SINGLE n 1.089 0.0100 0.978 0.0109 -YG7 C09 H11 SINGLE n 1.089 0.0100 0.978 0.0109 -YG7 C09 H12 SINGLE n 1.089 0.0100 0.978 0.0109 -YG7 C11 H13 SINGLE n 1.089 0.0100 0.980 0.0187 -YG7 C11 H14 SINGLE n 1.089 0.0100 0.980 0.0187 -YG7 C12 H15 SINGLE n 1.089 0.0100 0.977 0.0152 -YG7 C12 H16 SINGLE n 1.089 0.0100 0.977 0.0152 -YG7 C14 H17 SINGLE n 1.089 0.0100 0.980 0.0160 -YG7 C14 H18 SINGLE n 1.089 0.0100 0.980 0.0160 -YG7 C16 H19 SINGLE n 1.089 0.0100 0.982 0.0147 -YG7 C16 H20 SINGLE n 1.089 0.0100 0.982 0.0147 -YG7 C18 H21 SINGLE n 1.082 0.0130 0.942 0.0173 -YG7 C19 H22 SINGLE n 1.082 0.0130 0.943 0.0168 -YG7 C27 H23 SINGLE n 1.082 0.0130 0.933 0.0100 -YG7 C31 H24 SINGLE n 1.082 0.0130 0.941 0.0161 -YG7 N05 H28 SINGLE n 1.016 0.0100 0.877 0.0200 -YG7 N06 H29 SINGLE n 1.016 0.0100 0.884 0.0200 -YG7 N06 H30 SINGLE n 1.016 0.0100 0.884 0.0200 +YG7 C32 O02 DOUBLE n 1.234 0.0100 1.234 0.0100 +YG7 C10 H1 SINGLE n 1.092 0.0100 0.980 0.0165 +YG7 C10 H2 SINGLE n 1.092 0.0100 0.980 0.0165 +YG7 C13 H3 SINGLE n 1.092 0.0100 0.982 0.0163 +YG7 C13 H4 SINGLE n 1.092 0.0100 0.982 0.0163 +YG7 C22 H5 SINGLE n 1.085 0.0150 0.944 0.0195 +YG7 C24 H6 SINGLE n 1.085 0.0150 0.943 0.0105 +YG7 C26 H7 SINGLE n 1.085 0.0150 0.939 0.0100 +YG7 C28 H8 SINGLE n 1.085 0.0150 0.945 0.0100 +YG7 C08 H9 SINGLE n 1.092 0.0100 0.983 0.0115 +YG7 C08 H10 SINGLE n 1.092 0.0100 0.983 0.0115 +YG7 C09 H11 SINGLE n 1.092 0.0100 0.983 0.0115 +YG7 C09 H12 SINGLE n 1.092 0.0100 0.983 0.0115 +YG7 C11 H13 SINGLE n 1.092 0.0100 0.980 0.0165 +YG7 C11 H14 SINGLE n 1.092 0.0100 0.980 0.0165 +YG7 C12 H15 SINGLE n 1.092 0.0100 0.978 0.0107 +YG7 C12 H16 SINGLE n 1.092 0.0100 0.978 0.0107 +YG7 C14 H17 SINGLE n 1.092 0.0100 0.982 0.0161 +YG7 C14 H18 SINGLE n 1.092 0.0100 0.982 0.0161 +YG7 C16 H19 SINGLE n 1.092 0.0100 0.975 0.0200 +YG7 C16 H20 SINGLE n 1.092 0.0100 0.975 0.0200 +YG7 C18 H21 SINGLE n 1.085 0.0150 0.941 0.0159 +YG7 C19 H22 SINGLE n 1.085 0.0150 0.943 0.0106 +YG7 C27 H23 SINGLE n 1.085 0.0150 0.934 0.0100 +YG7 C31 H24 SINGLE n 1.085 0.0150 0.944 0.0168 +YG7 N05 H28 SINGLE n 1.013 0.0120 0.873 0.0200 +YG7 N06 H29 SINGLE n 1.013 0.0120 0.874 0.0200 +YG7 N06 H30 SINGLE n 1.013 0.0120 0.874 0.0200 loop_ _chem_comp_angle.comp_id @@ -162,119 +228,119 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YG7 C08 C10 N04 110.858 1.50 -YG7 C08 C10 H1 109.514 1.50 -YG7 C08 C10 H2 109.514 1.50 -YG7 N04 C10 H1 109.542 1.50 -YG7 N04 C10 H2 109.542 1.50 -YG7 H1 C10 H2 108.196 1.50 -YG7 C14 C13 C12 112.613 2.00 -YG7 C14 C13 H3 108.801 1.50 -YG7 C14 C13 H4 108.801 1.50 -YG7 C12 C13 H3 109.079 1.50 -YG7 C12 C13 H4 109.079 1.50 -YG7 H3 C13 H4 107.860 1.50 -YG7 C19 C15 N04 120.328 1.79 -YG7 C19 C15 C18 119.534 1.64 -YG7 N04 C15 C18 120.138 1.87 -YG7 C16 C17 C20 126.057 1.50 -YG7 C16 C17 C22 127.831 1.57 -YG7 C20 C17 C22 106.112 1.50 -YG7 C27 C20 C17 133.922 1.50 -YG7 C27 C20 C25 119.091 1.50 -YG7 C17 C20 C25 106.987 1.50 -YG7 C23 C21 C18 119.447 1.50 -YG7 C23 C21 C26 105.512 1.50 -YG7 C18 C21 C26 135.040 1.50 -YG7 C17 C22 N05 110.404 1.50 -YG7 C17 C22 H5 125.159 1.59 -YG7 N05 C22 H5 124.437 1.50 -YG7 C19 C24 C23 117.171 1.50 -YG7 C19 C24 H6 121.081 1.50 -YG7 C23 C24 H6 121.748 1.50 -YG7 C21 C26 C29 107.040 1.50 -YG7 C21 C26 H7 126.493 1.50 -YG7 C29 C26 H7 126.467 1.50 -YG7 C31 C28 C25 117.924 1.50 -YG7 C31 C28 H8 121.135 1.50 -YG7 C25 C28 H8 120.941 1.50 -YG7 N03 C08 C10 110.815 1.50 -YG7 N03 C08 H9 109.491 1.50 -YG7 N03 C08 H10 109.491 1.50 -YG7 C10 C08 H9 109.482 1.50 -YG7 C10 C08 H10 109.482 1.50 -YG7 H9 C08 H10 108.187 1.50 -YG7 N03 C09 C11 110.815 1.50 -YG7 N03 C09 H11 109.491 1.50 -YG7 N03 C09 H12 109.491 1.50 -YG7 C11 C09 H11 109.482 1.50 -YG7 C11 C09 H12 109.482 1.50 -YG7 H11 C09 H12 108.187 1.50 -YG7 C09 C11 N04 110.858 1.50 -YG7 C09 C11 H13 109.514 1.50 -YG7 C09 C11 H14 109.514 1.50 -YG7 N04 C11 H13 109.542 1.50 -YG7 N04 C11 H14 109.542 1.50 -YG7 H13 C11 H14 108.196 1.50 -YG7 C13 C12 N03 114.114 1.50 -YG7 C13 C12 H15 109.188 1.50 -YG7 C13 C12 H16 109.188 1.50 -YG7 N03 C12 H15 108.728 1.50 -YG7 N03 C12 H16 108.728 1.50 -YG7 H15 C12 H16 107.831 1.50 -YG7 C16 C14 C13 113.829 1.50 -YG7 C16 C14 H17 108.136 1.56 -YG7 C16 C14 H18 108.136 1.56 -YG7 C13 C14 H17 108.801 1.50 -YG7 C13 C14 H18 108.801 1.50 -YG7 H17 C14 H18 107.698 1.77 -YG7 C14 C16 C17 114.548 1.63 -YG7 C14 C16 H19 108.848 1.50 -YG7 C14 C16 H20 108.848 1.50 -YG7 C17 C16 H19 108.855 1.50 -YG7 C17 C16 H20 108.855 1.50 -YG7 H19 C16 H20 107.076 1.55 -YG7 C15 C18 C21 119.368 1.58 -YG7 C15 C18 H21 119.819 1.50 -YG7 C21 C18 H21 120.813 1.50 -YG7 C24 C19 C15 120.374 1.50 -YG7 C24 C19 H22 119.567 1.50 -YG7 C15 C19 H22 120.059 1.50 -YG7 C24 C23 O01 125.270 1.50 -YG7 C24 C23 C21 124.106 1.50 -YG7 O01 C23 C21 110.624 1.50 -YG7 C20 C25 C28 122.335 1.50 -YG7 C20 C25 N05 107.455 1.50 -YG7 C28 C25 N05 130.210 1.50 -YG7 C30 C27 C20 119.069 1.50 -YG7 C30 C27 H23 120.818 1.50 -YG7 C20 C27 H23 120.113 1.50 -YG7 O01 C29 C32 117.191 1.50 -YG7 O01 C29 C26 110.603 1.50 -YG7 C32 C29 C26 132.206 3.00 -YG7 C33 C30 C27 119.696 1.50 -YG7 C33 C30 C31 119.748 1.50 -YG7 C27 C30 C31 120.556 1.50 -YG7 C30 C31 C28 121.024 1.50 -YG7 C30 C31 H24 119.956 1.50 -YG7 C28 C31 H24 119.021 1.50 -YG7 N06 C32 C29 116.383 1.62 -YG7 N06 C32 O02 122.817 1.50 -YG7 C29 C32 O02 120.800 1.50 -YG7 C30 C33 N07 177.968 1.50 -YG7 C12 N03 C09 110.623 1.50 -YG7 C12 N03 C08 110.623 1.50 -YG7 C09 N03 C08 108.582 1.50 -YG7 C11 N04 C15 123.506 1.63 -YG7 C11 N04 C10 112.989 2.47 -YG7 C15 N04 C10 123.506 1.63 -YG7 C22 N05 C25 109.042 1.50 -YG7 C22 N05 H28 125.328 1.77 -YG7 C25 N05 H28 125.630 1.60 -YG7 C32 N06 H29 119.305 2.54 -YG7 C32 N06 H30 119.305 2.54 -YG7 H29 N06 H30 121.391 3.00 -YG7 C23 O01 C29 106.221 1.50 +YG7 C08 C10 N04 110.434 1.50 +YG7 C08 C10 H1 109.538 1.50 +YG7 C08 C10 H2 109.538 1.50 +YG7 N04 C10 H1 109.592 1.50 +YG7 N04 C10 H2 109.592 1.50 +YG7 H1 C10 H2 108.159 1.50 +YG7 C14 C13 C12 112.781 3.00 +YG7 C14 C13 H3 108.791 1.50 +YG7 C14 C13 H4 108.791 1.50 +YG7 C12 C13 H3 109.015 1.50 +YG7 C12 C13 H4 109.015 1.50 +YG7 H3 C13 H4 107.808 1.50 +YG7 C19 C15 N04 119.497 3.00 +YG7 C19 C15 C18 119.341 1.50 +YG7 N04 C15 C18 121.161 3.00 +YG7 C16 C17 C20 125.735 1.50 +YG7 C16 C17 C22 128.034 1.50 +YG7 C20 C17 C22 106.223 1.50 +YG7 C27 C20 C17 134.095 1.50 +YG7 C27 C20 C25 118.926 1.50 +YG7 C17 C20 C25 106.978 1.50 +YG7 C23 C21 C18 119.112 1.50 +YG7 C23 C21 C26 105.607 1.50 +YG7 C18 C21 C26 135.281 3.00 +YG7 C17 C22 N05 110.303 1.50 +YG7 C17 C22 H5 125.325 2.99 +YG7 N05 C22 H5 124.372 1.81 +YG7 C19 C24 C23 116.957 1.50 +YG7 C19 C24 H6 121.145 1.50 +YG7 C23 C24 H6 121.897 1.50 +YG7 C21 C26 C29 107.242 1.50 +YG7 C21 C26 H7 126.380 1.50 +YG7 C29 C26 H7 126.379 1.50 +YG7 C31 C28 C25 117.735 1.50 +YG7 C31 C28 H8 121.162 1.50 +YG7 C25 C28 H8 121.103 1.50 +YG7 N03 C08 C10 110.918 1.50 +YG7 N03 C08 H9 109.441 1.50 +YG7 N03 C08 H10 109.441 1.50 +YG7 C10 C08 H9 109.480 1.50 +YG7 C10 C08 H10 109.480 1.50 +YG7 H9 C08 H10 108.210 1.50 +YG7 N03 C09 C11 110.918 1.50 +YG7 N03 C09 H11 109.441 1.50 +YG7 N03 C09 H12 109.441 1.50 +YG7 C11 C09 H11 109.480 1.50 +YG7 C11 C09 H12 109.480 1.50 +YG7 H11 C09 H12 108.210 1.50 +YG7 C09 C11 N04 110.434 1.50 +YG7 C09 C11 H13 109.538 1.50 +YG7 C09 C11 H14 109.538 1.50 +YG7 N04 C11 H13 109.592 1.50 +YG7 N04 C11 H14 109.592 1.50 +YG7 H13 C11 H14 108.159 1.50 +YG7 C13 C12 N03 113.718 1.50 +YG7 C13 C12 H15 109.229 1.50 +YG7 C13 C12 H16 109.229 1.50 +YG7 N03 C12 H15 108.786 1.50 +YG7 N03 C12 H16 108.786 1.50 +YG7 H15 C12 H16 107.914 1.50 +YG7 C16 C14 C13 113.645 3.00 +YG7 C16 C14 H17 108.230 1.50 +YG7 C16 C14 H18 108.230 1.50 +YG7 C13 C14 H17 108.791 1.50 +YG7 C13 C14 H18 108.791 1.50 +YG7 H17 C14 H18 107.618 2.72 +YG7 C14 C16 C17 114.029 1.50 +YG7 C14 C16 H19 108.600 1.50 +YG7 C14 C16 H20 108.600 1.50 +YG7 C17 C16 H19 109.002 1.50 +YG7 C17 C16 H20 109.002 1.50 +YG7 H19 C16 H20 107.310 1.76 +YG7 C15 C18 C21 119.258 2.56 +YG7 C15 C18 H21 120.524 1.50 +YG7 C21 C18 H21 120.219 1.50 +YG7 C24 C19 C15 121.470 1.50 +YG7 C24 C19 H22 119.487 1.50 +YG7 C15 C19 H22 119.043 1.50 +YG7 C24 C23 O01 125.819 1.50 +YG7 C24 C23 C21 123.863 1.50 +YG7 O01 C23 C21 110.319 1.50 +YG7 C20 C25 C28 122.224 1.50 +YG7 C20 C25 N05 107.438 1.50 +YG7 C28 C25 N05 130.337 1.50 +YG7 C30 C27 C20 118.753 1.50 +YG7 C30 C27 H23 120.768 1.50 +YG7 C20 C27 H23 120.479 1.50 +YG7 O01 C29 C32 117.300 1.50 +YG7 O01 C29 C26 110.571 1.50 +YG7 C32 C29 C26 132.129 1.50 +YG7 C33 C30 C27 119.336 1.50 +YG7 C33 C30 C31 119.060 1.50 +YG7 C27 C30 C31 121.604 1.50 +YG7 C30 C31 C28 120.757 1.50 +YG7 C30 C31 H24 119.923 1.50 +YG7 C28 C31 H24 119.321 1.50 +YG7 N06 C32 C29 115.721 1.50 +YG7 N06 C32 O02 123.579 1.50 +YG7 C29 C32 O02 120.699 1.94 +YG7 C30 C33 N07 180.000 3.00 +YG7 C12 N03 C09 110.538 1.97 +YG7 C12 N03 C08 110.538 1.97 +YG7 C09 N03 C08 108.598 1.50 +YG7 C11 N04 C15 122.139 3.00 +YG7 C11 N04 C10 115.722 2.00 +YG7 C15 N04 C10 122.139 3.00 +YG7 C22 N05 C25 109.057 1.50 +YG7 C22 N05 H28 125.366 3.00 +YG7 C25 N05 H28 125.577 3.00 +YG7 C32 N06 H29 119.430 2.56 +YG7 C32 N06 H30 119.430 2.56 +YG7 H29 N06 H30 121.139 3.00 +YG7 C23 O01 C29 106.262 1.50 loop_ _chem_comp_tor.comp_id @@ -286,41 +352,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -YG7 sp3_sp3_1 N03 C08 C10 N04 60.000 10.0 3 -YG7 sp2_sp3_13 C11 N04 C10 C08 0.000 10.0 6 -YG7 sp3_sp3_11 C10 C08 N03 C12 60.000 10.0 3 -YG7 sp3_sp3_22 N03 C09 C11 N04 -60.000 10.0 3 -YG7 sp3_sp3_17 C11 C09 N03 C12 180.000 10.0 3 -YG7 sp2_sp3_4 C15 N04 C11 C09 180.000 10.0 6 -YG7 sp3_sp3_59 C13 C12 N03 C09 -60.000 10.0 3 -YG7 sp3_sp3_31 C13 C14 C16 C17 180.000 10.0 3 -YG7 const_58 C24 C23 O01 C29 180.000 10.0 2 -YG7 const_29 C20 C25 N05 C22 0.000 10.0 2 -YG7 sp3_sp3_49 N03 C12 C13 C14 180.000 10.0 3 -YG7 sp3_sp3_40 C12 C13 C14 C16 180.000 10.0 3 -YG7 const_42 C20 C27 C30 C33 180.000 10.0 2 -YG7 sp2_sp2_11 O01 C29 C32 N06 0.000 5.0 2 -YG7 const_60 C32 C29 O01 C23 180.000 10.0 2 -YG7 const_47 C33 C30 C31 C28 180.000 10.0 2 -YG7 other_tor_1 N07 C33 C30 C27 90.000 10.0 1 -YG7 sp2_sp2_7 O02 C32 N06 H29 0.000 5.0 2 -YG7 const_69 C19 C15 C18 C21 0.000 10.0 2 -YG7 const_sp2_sp2_3 N04 C15 C19 C24 180.000 5.0 2 -YG7 sp2_sp2_1 C19 C15 N04 C11 180.000 5.0 2 -YG7 sp2_sp3_8 C20 C17 C16 C14 -90.000 10.0 6 -YG7 const_24 C16 C17 C20 C27 0.000 10.0 2 -YG7 const_67 C16 C17 C22 N05 180.000 10.0 2 -YG7 const_25 C27 C20 C25 C28 0.000 10.0 2 -YG7 const_39 C17 C20 C27 C30 180.000 10.0 2 -YG7 const_17 C15 C18 C21 C23 0.000 10.0 2 -YG7 const_13 C18 C21 C23 C24 0.000 10.0 2 -YG7 const_73 C23 C21 C26 C29 0.000 10.0 2 -YG7 const_33 C17 C22 N05 C25 0.000 10.0 2 -YG7 const_sp2_sp2_5 C15 C19 C24 C23 0.000 5.0 2 -YG7 const_11 O01 C23 C24 C19 180.000 10.0 2 -YG7 const_62 C21 C26 C29 C32 180.000 10.0 2 -YG7 const_53 C20 C25 C28 C31 0.000 10.0 2 -YG7 const_49 C25 C28 C31 C30 0.000 10.0 2 +YG7 sp3_sp3_1 N03 C08 C10 N04 60.000 10.0 3 +YG7 sp2_sp3_1 C11 N04 C10 C08 0.000 20.0 6 +YG7 sp3_sp3_2 C10 C08 N03 C12 60.000 10.0 3 +YG7 sp3_sp3_3 N03 C09 C11 N04 -60.000 10.0 3 +YG7 sp3_sp3_4 C11 C09 N03 C12 180.000 10.0 3 +YG7 sp2_sp3_2 C15 N04 C11 C09 180.000 20.0 6 +YG7 sp3_sp3_5 C13 C12 N03 C09 -60.000 10.0 3 +YG7 sp3_sp3_6 C13 C14 C16 C17 180.000 10.0 3 +YG7 const_0 C24 C23 O01 C29 180.000 0.0 1 +YG7 const_1 C20 C25 N05 C22 0.000 0.0 1 +YG7 sp3_sp3_7 N03 C12 C13 C14 180.000 10.0 3 +YG7 sp3_sp3_8 C12 C13 C14 C16 180.000 10.0 3 +YG7 const_2 C20 C27 C30 C33 180.000 0.0 1 +YG7 sp2_sp2_1 O01 C29 C32 N06 0.000 5.0 2 +YG7 const_3 C32 C29 O01 C23 180.000 0.0 1 +YG7 const_4 C33 C30 C31 C28 180.000 0.0 1 +YG7 sp2_sp2_2 O02 C32 N06 H29 0.000 5.0 2 +YG7 const_5 C19 C15 C18 C21 0.000 0.0 1 +YG7 const_6 N04 C15 C19 C24 180.000 0.0 1 +YG7 sp2_sp2_3 C19 C15 N04 C11 180.000 5.0 2 +YG7 sp2_sp3_3 C20 C17 C16 C14 -90.000 20.0 6 +YG7 const_7 C16 C17 C20 C27 0.000 0.0 1 +YG7 const_8 C16 C17 C22 N05 180.000 0.0 1 +YG7 const_9 C27 C20 C25 C28 0.000 0.0 1 +YG7 const_10 C17 C20 C27 C30 180.000 0.0 1 +YG7 const_11 C15 C18 C21 C23 0.000 0.0 1 +YG7 const_12 C18 C21 C23 C24 0.000 0.0 1 +YG7 const_13 C23 C21 C26 C29 0.000 0.0 1 +YG7 const_14 C17 C22 N05 C25 0.000 0.0 1 +YG7 const_15 C15 C19 C24 C23 0.000 0.0 1 +YG7 const_16 O01 C23 C24 C19 180.000 0.0 1 +YG7 const_17 C21 C26 C29 C32 180.000 0.0 1 +YG7 const_18 C20 C25 C28 C31 0.000 0.0 1 +YG7 const_19 C25 C28 C31 C30 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -344,42 +409,88 @@ YG7 plan-1 C21 0.020 YG7 plan-1 C23 0.020 YG7 plan-1 C24 0.020 YG7 plan-1 C26 0.020 -YG7 plan-1 C29 0.020 -YG7 plan-1 C32 0.020 YG7 plan-1 H21 0.020 YG7 plan-1 H22 0.020 -YG7 plan-1 H6 0.020 -YG7 plan-1 H7 0.020 +YG7 plan-1 H6 0.020 YG7 plan-1 N04 0.020 YG7 plan-1 O01 0.020 -YG7 plan-2 C16 0.020 -YG7 plan-2 C17 0.020 -YG7 plan-2 C20 0.020 -YG7 plan-2 C22 0.020 -YG7 plan-2 C25 0.020 -YG7 plan-2 C27 0.020 -YG7 plan-2 C28 0.020 -YG7 plan-2 C30 0.020 -YG7 plan-2 C31 0.020 -YG7 plan-2 C33 0.020 -YG7 plan-2 H23 0.020 -YG7 plan-2 H24 0.020 -YG7 plan-2 H28 0.020 -YG7 plan-2 H5 0.020 -YG7 plan-2 H8 0.020 -YG7 plan-2 N05 0.020 -YG7 plan-3 C29 0.020 -YG7 plan-3 C32 0.020 -YG7 plan-3 N06 0.020 -YG7 plan-3 O02 0.020 -YG7 plan-4 C10 0.020 -YG7 plan-4 C11 0.020 -YG7 plan-4 C15 0.020 -YG7 plan-4 N04 0.020 +YG7 plan-2 C18 0.020 +YG7 plan-2 C21 0.020 +YG7 plan-2 C23 0.020 +YG7 plan-2 C24 0.020 +YG7 plan-2 C26 0.020 +YG7 plan-2 C29 0.020 +YG7 plan-2 C32 0.020 +YG7 plan-2 H7 0.020 +YG7 plan-2 O01 0.020 +YG7 plan-3 C17 0.020 +YG7 plan-3 C20 0.020 +YG7 plan-3 C25 0.020 +YG7 plan-3 C27 0.020 +YG7 plan-3 C28 0.020 +YG7 plan-3 C30 0.020 +YG7 plan-3 C31 0.020 +YG7 plan-3 C33 0.020 +YG7 plan-3 H23 0.020 +YG7 plan-3 H24 0.020 +YG7 plan-3 H8 0.020 +YG7 plan-3 N05 0.020 +YG7 plan-4 C16 0.020 +YG7 plan-4 C17 0.020 +YG7 plan-4 C20 0.020 +YG7 plan-4 C22 0.020 +YG7 plan-4 C25 0.020 +YG7 plan-4 C27 0.020 +YG7 plan-4 C28 0.020 +YG7 plan-4 H28 0.020 +YG7 plan-4 H5 0.020 +YG7 plan-4 N05 0.020 +YG7 plan-5 C29 0.020 YG7 plan-5 C32 0.020 -YG7 plan-5 H29 0.020 -YG7 plan-5 H30 0.020 YG7 plan-5 N06 0.020 +YG7 plan-5 O02 0.020 +YG7 plan-6 C10 0.020 +YG7 plan-6 C11 0.020 +YG7 plan-6 C15 0.020 +YG7 plan-6 N04 0.020 +YG7 plan-7 C32 0.020 +YG7 plan-7 H29 0.020 +YG7 plan-7 H30 0.020 +YG7 plan-7 N06 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +YG7 ring-1 C10 NO +YG7 ring-1 C08 NO +YG7 ring-1 C09 NO +YG7 ring-1 C11 NO +YG7 ring-1 N03 NO +YG7 ring-1 N04 NO +YG7 ring-2 C15 YES +YG7 ring-2 C21 YES +YG7 ring-2 C24 YES +YG7 ring-2 C18 YES +YG7 ring-2 C19 YES +YG7 ring-2 C23 YES +YG7 ring-3 C21 YES +YG7 ring-3 C26 YES +YG7 ring-3 C23 YES +YG7 ring-3 C29 YES +YG7 ring-3 O01 YES +YG7 ring-4 C20 YES +YG7 ring-4 C28 YES +YG7 ring-4 C25 YES +YG7 ring-4 C27 YES +YG7 ring-4 C30 YES +YG7 ring-4 C31 YES +YG7 ring-5 C17 YES +YG7 ring-5 C20 YES +YG7 ring-5 C22 YES +YG7 ring-5 C25 YES +YG7 ring-5 N05 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -387,20 +498,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -YG7 SMILES ACDLabs 12.01 N#Cc1ccc2[NH]cc(CCCCN3CCN(CC3)c3cc4cc(oc4cc3)C(N)=O)c2c1 -YG7 InChI InChI 1.03 InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32) -YG7 InChIKey InChI 1.03 SGEGOXDYSFKCPT-UHFFFAOYSA-N -YG7 SMILES_CANONICAL CACTVS 3.385 NC(=O)c1oc2ccc(cc2c1)N3CCN(CCCCc4c[nH]c5ccc(cc45)C#N)CC3 -YG7 SMILES CACTVS 3.385 NC(=O)c1oc2ccc(cc2c1)N3CCN(CCCCc4c[nH]c5ccc(cc45)C#N)CC3 -YG7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc2c(cc1C#N)c(c[nH]2)CCCCN3CCN(CC3)c4ccc5c(c4)cc(o5)C(=O)N -YG7 SMILES "OpenEye OEToolkits" 2.0.7 c1cc2c(cc1C#N)c(c[nH]2)CCCCN3CCN(CC3)c4ccc5c(c4)cc(o5)C(=O)N +YG7 SMILES ACDLabs 12.01 "N#Cc1ccc2[NH]cc(CCCCN3CCN(CC3)c3cc4cc(oc4cc3)C(N)=O)c2c1" +YG7 InChI InChI 1.03 "InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)" +YG7 InChIKey InChI 1.03 SGEGOXDYSFKCPT-UHFFFAOYSA-N +YG7 SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1oc2ccc(cc2c1)N3CCN(CCCCc4c[nH]c5ccc(cc45)C#N)CC3" +YG7 SMILES CACTVS 3.385 "NC(=O)c1oc2ccc(cc2c1)N3CCN(CCCCc4c[nH]c5ccc(cc45)C#N)CC3" +YG7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C#N)c(c[nH]2)CCCCN3CCN(CC3)c4ccc5c(c4)cc(o5)C(=O)N" +YG7 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C#N)c(c[nH]2)CCCCN3CCN(CC3)c4ccc5c(c4)cc(o5)C(=O)N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -YG7 acedrg 243 "dictionary generator" -YG7 acedrg_database 11 "data source" -YG7 rdkit 2017.03.2 "Chemoinformatics tool" -YG7 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YG7 acedrg 326 "dictionary generator" +YG7 acedrg_database 12 "data source" +YG7 rdkit 2023.03.3 "Chemoinformatics tool" +YG7 servalcat 0.4.120 'optimization tool' diff --git a/y/YH2.cif b/y/YH2.cif index fc5abcd93..e80b205df 100644 --- a/y/YH2.cif +++ b/y/YH2.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,93 +7,131 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -YH2 YH2 4-{[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzonitrile NON-POLYMER 31 21 . -# +YH2 YH2 "4-{[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]methyl}benzonitrile" NON-POLYMER 31 21 . + data_comp_YH2 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YH2 C01 C CR6 0 73.744 8.198 67.509 -YH2 N02 N NR6 0 72.749 8.057 66.534 -YH2 C03 C CR6 0 72.326 9.061 65.691 -YH2 N04 N NRD6 0 72.835 10.296 65.719 -YH2 C05 C CR56 0 73.807 10.485 66.651 -YH2 C06 C CR56 0 74.282 9.519 67.533 -YH2 O07 O O 0 74.058 7.235 68.223 -YH2 N08 N NH2 0 71.360 8.758 64.811 -YH2 N09 N NR5 0 74.512 11.621 66.923 -YH2 C10 C CR5 0 75.383 11.333 67.921 -YH2 N11 N NRD5 0 75.272 10.071 68.337 -YH2 S12 S S2 0 76.464 12.513 68.606 -YH2 C13 C CH2 0 75.612 13.507 69.847 -YH2 C14 C CR6 0 74.380 14.104 69.225 -YH2 C15 C CR16 0 73.142 13.483 69.352 -YH2 C16 C CR16 0 72.017 14.020 68.776 -YH2 C17 C CR6 0 72.107 15.200 68.049 -YH2 C18 C CR16 0 73.335 15.833 67.905 -YH2 C19 C CR16 0 74.462 15.279 68.490 -YH2 C20 C CSP 0 70.928 15.768 67.445 -YH2 N21 N NSP 0 70.013 16.249 66.943 -YH2 H1 H H 0 72.368 7.248 66.464 -YH2 H2 H H 0 71.223 9.275 64.116 -YH2 H3 H H 0 70.861 8.046 64.933 -YH2 H4 H H 0 74.422 12.398 66.517 -YH2 H6 H H 0 76.206 14.211 70.166 -YH2 H7 H H 0 75.366 12.939 70.601 -YH2 H8 H H 0 73.073 12.681 69.844 -YH2 H9 H H 0 71.187 13.587 68.878 -YH2 H10 H H 0 73.405 16.633 67.414 -YH2 H11 H H 0 75.296 15.709 68.392 +YH2 C01 C01 C CR6 0 2.336 -0.877 2.405 +YH2 N02 N02 N NH1 0 3.361 0.046 2.210 +YH2 C03 C03 C CR6 0 3.732 0.566 0.992 +YH2 N04 N04 N N20 0 3.133 0.233 -0.146 +YH2 C05 C05 C CR56 0 2.135 -0.659 -0.009 +YH2 C06 C06 C CR56 0 1.706 -1.226 1.180 +YH2 O07 O07 O O 0 2.078 -1.290 3.545 +YH2 N08 N08 N NH2 0 4.748 1.449 0.979 +YH2 N09 N09 N NH1 0 1.330 -1.184 -0.980 +YH2 C10 C10 C CR5 0 0.501 -2.090 -0.389 +YH2 N11 N11 N N20 0 0.654 -2.101 0.920 +YH2 S12 S12 S S2 0 -0.761 -2.974 -1.223 +YH2 C13 C13 C CH2 0 -1.405 -1.746 -2.406 +YH2 C14 C14 C CR6 0 -2.135 -0.706 -1.596 +YH2 C15 C15 C CR16 0 -1.566 0.528 -1.334 +YH2 C16 C16 C CR16 0 -2.220 1.466 -0.575 +YH2 C17 C17 C CR6 0 -3.470 1.178 -0.051 +YH2 C18 C18 C CR16 0 -4.051 -0.055 -0.293 +YH2 C19 C19 C CR16 0 -3.378 -0.987 -1.058 +YH2 C20 C20 C CSP 0 -4.163 2.157 0.745 +YH2 N21 N21 N NSP 0 -4.713 2.929 1.383 +YH2 H1 H1 H H 0 3.807 0.311 2.938 +YH2 H2 H2 H H 0 5.010 1.795 0.215 +YH2 H3 H3 H H 0 5.154 1.684 1.720 +YH2 H4 H4 H H 0 1.399 -1.014 -1.836 +YH2 H6 H6 H H 0 -2.016 -2.175 -3.035 +YH2 H7 H7 H H 0 -0.671 -1.340 -2.906 +YH2 H8 H8 H H 0 -0.713 0.730 -1.686 +YH2 H9 H9 H H 0 -1.818 2.304 -0.415 +YH2 H10 H10 H H 0 -4.901 -0.260 0.059 +YH2 H11 H11 H H 0 -3.774 -1.828 -1.221 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YH2 C01 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a]H)(O){1|C<3>,1|N<2>,2|N<3>} +YH2 N02 N[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]N)(H){1|C<3>,1|N<2>} +YH2 C03 C[6a](N[6a]C[5a,6a])(N[6a]C[6a]H)(NHH){1|C<3>,1|N<3>,1|O<1>} +YH2 N04 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){1|N<2>,2|C<3>,2|H<1>} +YH2 C05 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|O<1>,1|S<2>,2|N<3>} +YH2 C06 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]){1|C<3>,1|S<2>,2|H<1>} +YH2 O07 O(C[6a]C[5a,6a]N[6a]) +YH2 N08 N(C[6a]N[6a]2)(H)2 +YH2 N09 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]S)(H){2|C<3>} +YH2 C10 C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC){1|C<3>,1|N<2>} +YH2 N11 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|H<1>,1|N<2>,1|N<3>,1|O<1>} +YH2 S12 S(C[5a]N[5a]2)(CC[6a]HH) +YH2 C13 C(C[6a]C[6a]2)(SC[5a])(H)2 +YH2 C14 C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,2|H<1>} +YH2 C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +YH2 C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +YH2 C17 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +YH2 C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +YH2 C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +YH2 C20 C(C[6a]C[6a]2)(N) +YH2 N21 N(CC[6a]) +YH2 H1 H(N[6a]C[6a]2) +YH2 H2 H(NC[6a]H) +YH2 H3 H(NC[6a]H) +YH2 H4 H(N[5a]C[5a,6a]C[5a]) +YH2 H6 H(CC[6a]HS) +YH2 H7 H(CC[6a]HS) +YH2 H8 H(C[6a]C[6a]2) +YH2 H9 H(C[6a]C[6a]2) +YH2 H10 H(C[6a]C[6a]2) +YH2 H11 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YH2 C03 N08 SINGLE n 1.340 0.0101 1.340 0.0101 -YH2 C03 N04 DOUBLE y 1.332 0.0108 1.332 0.0108 -YH2 N04 C05 SINGLE y 1.356 0.0100 1.356 0.0100 -YH2 N02 C03 SINGLE y 1.374 0.0100 1.374 0.0100 -YH2 C05 N09 SINGLE y 1.364 0.0100 1.364 0.0100 -YH2 C05 C06 DOUBLE y 1.385 0.0124 1.385 0.0124 -YH2 C01 N02 SINGLE y 1.396 0.0107 1.396 0.0107 -YH2 N09 C10 SINGLE y 1.356 0.0105 1.356 0.0105 -YH2 C01 C06 SINGLE y 1.421 0.0140 1.421 0.0140 -YH2 C06 N11 SINGLE y 1.391 0.0100 1.391 0.0100 -YH2 C01 O07 DOUBLE n 1.239 0.0100 1.239 0.0100 -YH2 C20 N21 TRIPLE n 1.149 0.0200 1.149 0.0200 -YH2 C10 N11 DOUBLE y 1.338 0.0200 1.338 0.0200 -YH2 C10 S12 SINGLE n 1.744 0.0119 1.744 0.0119 -YH2 C17 C20 SINGLE n 1.441 0.0112 1.441 0.0112 -YH2 S12 C13 SINGLE n 1.809 0.0191 1.809 0.0191 -YH2 C17 C18 DOUBLE y 1.386 0.0100 1.386 0.0100 -YH2 C18 C19 SINGLE y 1.383 0.0100 1.383 0.0100 -YH2 C16 C17 SINGLE y 1.386 0.0100 1.386 0.0100 -YH2 C14 C19 DOUBLE y 1.385 0.0109 1.385 0.0109 -YH2 C15 C16 DOUBLE y 1.369 0.0100 1.369 0.0100 -YH2 C14 C15 SINGLE y 1.385 0.0109 1.385 0.0109 -YH2 C13 C14 SINGLE n 1.504 0.0100 1.504 0.0100 -YH2 N02 H1 SINGLE n 1.016 0.0100 0.897 0.0200 -YH2 N08 H2 SINGLE n 1.016 0.0100 0.877 0.0200 -YH2 N08 H3 SINGLE n 1.016 0.0100 0.877 0.0200 -YH2 N09 H4 SINGLE n 1.016 0.0100 0.881 0.0200 -YH2 C13 H6 SINGLE n 1.089 0.0100 0.975 0.0100 -YH2 C13 H7 SINGLE n 1.089 0.0100 0.975 0.0100 -YH2 C15 H8 SINGLE n 1.082 0.0130 0.943 0.0173 -YH2 C16 H9 SINGLE n 1.082 0.0130 0.941 0.0168 -YH2 C18 H10 SINGLE n 1.082 0.0130 0.941 0.0168 -YH2 C19 H11 SINGLE n 1.082 0.0130 0.943 0.0173 +YH2 C03 N08 SINGLE n 1.341 0.0143 1.341 0.0143 +YH2 C03 N04 DOUBLE y 1.330 0.0116 1.330 0.0116 +YH2 N04 C05 SINGLE y 1.345 0.0103 1.345 0.0103 +YH2 N02 C03 SINGLE y 1.374 0.0124 1.374 0.0124 +YH2 C05 N09 SINGLE y 1.368 0.0100 1.368 0.0100 +YH2 C05 C06 DOUBLE y 1.386 0.0100 1.386 0.0100 +YH2 C01 N02 SINGLE y 1.394 0.0120 1.394 0.0120 +YH2 N09 C10 SINGLE y 1.360 0.0105 1.360 0.0105 +YH2 C01 C06 SINGLE y 1.420 0.0134 1.420 0.0134 +YH2 C06 N11 SINGLE y 1.393 0.0100 1.393 0.0100 +YH2 C01 O07 DOUBLE n 1.240 0.0104 1.240 0.0104 +YH2 C20 N21 TRIPLE n 1.143 0.0104 1.143 0.0104 +YH2 C10 N11 DOUBLE y 1.316 0.0100 1.316 0.0100 +YH2 C10 S12 SINGLE n 1.750 0.0100 1.750 0.0100 +YH2 C17 C20 SINGLE n 1.440 0.0107 1.440 0.0107 +YH2 S12 C13 SINGLE n 1.821 0.0110 1.821 0.0110 +YH2 C17 C18 DOUBLE y 1.386 0.0113 1.386 0.0113 +YH2 C18 C19 SINGLE y 1.382 0.0100 1.382 0.0100 +YH2 C16 C17 SINGLE y 1.386 0.0113 1.386 0.0113 +YH2 C14 C19 DOUBLE y 1.382 0.0100 1.382 0.0100 +YH2 C15 C16 DOUBLE y 1.372 0.0100 1.372 0.0100 +YH2 C14 C15 SINGLE y 1.382 0.0100 1.382 0.0100 +YH2 C13 C14 SINGLE n 1.504 0.0100 1.504 0.0100 +YH2 N02 H1 SINGLE n 1.013 0.0120 0.894 0.0200 +YH2 N08 H2 SINGLE n 1.013 0.0120 0.877 0.0200 +YH2 N08 H3 SINGLE n 1.013 0.0120 0.877 0.0200 +YH2 N09 H4 SINGLE n 1.013 0.0120 0.877 0.0200 +YH2 C13 H6 SINGLE n 1.092 0.0100 0.976 0.0100 +YH2 C13 H7 SINGLE n 1.092 0.0100 0.976 0.0100 +YH2 C15 H8 SINGLE n 1.085 0.0150 0.944 0.0143 +YH2 C16 H9 SINGLE n 1.085 0.0150 0.943 0.0163 +YH2 C18 H10 SINGLE n 1.085 0.0150 0.943 0.0163 +YH2 C19 H11 SINGLE n 1.085 0.0150 0.944 0.0143 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -102,58 +139,59 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YH2 N02 C01 C06 111.438 1.50 -YH2 N02 C01 O07 120.353 1.50 -YH2 C06 C01 O07 128.209 1.50 -YH2 C03 N02 C01 125.428 1.50 -YH2 C03 N02 H1 117.636 2.71 -YH2 C01 N02 H1 116.937 2.44 -YH2 N08 C03 N04 119.786 1.50 -YH2 N08 C03 N02 116.540 1.50 -YH2 N04 C03 N02 123.674 1.50 -YH2 C03 N04 C05 114.237 1.50 -YH2 N04 C05 N09 128.526 1.65 -YH2 N04 C05 C06 125.403 1.50 -YH2 N09 C05 C06 106.071 1.50 -YH2 C05 C06 C01 119.820 1.50 -YH2 C05 C06 N11 109.589 1.50 -YH2 C01 C06 N11 130.591 1.50 -YH2 C03 N08 H2 119.868 1.50 -YH2 C03 N08 H3 119.868 1.50 -YH2 H2 N08 H3 120.263 1.96 -YH2 C05 N09 C10 107.613 1.55 -YH2 C05 N09 H4 126.155 2.07 -YH2 C10 N09 H4 126.232 1.50 -YH2 N09 C10 N11 111.742 1.50 -YH2 N09 C10 S12 122.727 2.05 -YH2 N11 C10 S12 125.531 3.00 -YH2 C06 N11 C10 104.985 1.50 -YH2 C10 S12 C13 120.000 3.00 -YH2 S12 C13 C14 111.115 3.00 -YH2 S12 C13 H6 109.066 1.50 -YH2 S12 C13 H7 109.066 1.50 -YH2 C14 C13 H6 109.787 1.50 -YH2 C14 C13 H7 109.787 1.50 -YH2 H6 C13 H7 108.294 1.50 -YH2 C19 C14 C15 118.554 1.50 -YH2 C19 C14 C13 120.723 1.50 -YH2 C15 C14 C13 120.723 1.50 -YH2 C16 C15 C14 120.904 1.50 -YH2 C16 C15 H8 119.526 1.50 -YH2 C14 C15 H8 119.570 1.50 -YH2 C17 C16 C15 119.789 1.50 -YH2 C17 C16 H9 120.368 1.50 -YH2 C15 C16 H9 119.843 1.50 -YH2 C20 C17 C18 119.971 1.50 -YH2 C20 C17 C16 119.971 1.50 -YH2 C18 C17 C16 120.059 1.50 -YH2 C17 C18 C19 119.789 1.50 -YH2 C17 C18 H10 120.368 1.50 -YH2 C19 C18 H10 119.843 1.50 -YH2 C18 C19 C14 120.904 1.50 -YH2 C18 C19 H11 119.526 1.50 -YH2 C14 C19 H11 119.570 1.50 -YH2 N21 C20 C17 177.968 1.50 +YH2 N02 C01 C06 111.589 1.50 +YH2 N02 C01 O07 120.211 1.50 +YH2 C06 C01 O07 128.200 1.50 +YH2 C03 N02 C01 125.527 1.50 +YH2 C03 N02 H1 117.350 2.97 +YH2 C01 N02 H1 117.123 2.45 +YH2 N08 C03 N04 119.767 1.50 +YH2 N08 C03 N02 116.620 1.50 +YH2 N04 C03 N02 123.613 1.50 +YH2 C03 N04 C05 114.324 1.50 +YH2 N04 C05 N09 128.656 2.85 +YH2 N04 C05 C06 125.325 1.50 +YH2 N09 C05 C06 106.020 1.50 +YH2 C05 C06 C01 119.623 1.50 +YH2 C05 C06 N11 109.581 1.50 +YH2 C01 C06 N11 130.796 2.09 +YH2 C03 N08 H2 119.712 3.00 +YH2 C03 N08 H3 119.712 3.00 +YH2 H2 N08 H3 120.576 3.00 +YH2 C05 N09 C10 107.659 2.57 +YH2 C05 N09 H4 126.474 3.00 +YH2 C10 N09 H4 125.867 3.00 +YH2 N09 C10 N11 111.618 1.64 +YH2 N09 C10 S12 121.408 3.00 +YH2 N11 C10 S12 126.974 3.00 +YH2 C06 N11 C10 105.122 1.54 +YH2 C10 S12 C13 99.351 3.00 +YH2 S12 C13 C14 111.011 3.00 +YH2 S12 C13 H6 109.272 1.50 +YH2 S12 C13 H7 109.272 1.50 +YH2 C14 C13 H6 109.375 1.50 +YH2 C14 C13 H7 109.375 1.50 +YH2 H6 C13 H7 108.094 1.50 +YH2 C19 C14 C15 118.574 1.50 +YH2 C19 C14 C13 120.713 1.50 +YH2 C15 C14 C13 120.713 1.50 +YH2 C16 C15 C14 120.948 1.50 +YH2 C16 C15 H8 119.524 1.50 +YH2 C14 C15 H8 119.528 1.50 +YH2 C17 C16 C15 119.736 1.50 +YH2 C17 C16 H9 120.371 1.50 +YH2 C15 C16 H9 119.894 1.50 +YH2 C20 C17 C18 119.970 1.50 +YH2 C20 C17 C16 119.970 1.50 +YH2 C18 C17 C16 120.060 1.50 +YH2 C17 C18 C19 119.736 1.50 +YH2 C17 C18 H10 120.371 1.50 +YH2 C19 C18 H10 119.894 1.50 +YH2 C18 C19 C14 120.948 1.50 +YH2 C18 C19 H11 119.524 1.50 +YH2 C14 C19 H11 119.528 1.50 +YH2 N21 C20 C17 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -164,81 +202,112 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -YH2 const_sp2_sp2_3 O07 C01 N02 C03 180.000 5.0 2 -YH2 const_51 O07 C01 C06 C05 180.000 10.0 2 -YH2 sp3_sp3_1 C14 C13 S12 C10 180.000 10.0 3 -YH2 sp2_sp3_2 C19 C14 C13 S12 -90.000 10.0 6 -YH2 const_55 C13 C14 C15 C16 180.000 10.0 2 -YH2 const_31 C13 C14 C19 C18 180.000 10.0 2 -YH2 const_45 C14 C15 C16 C17 0.000 10.0 2 -YH2 const_42 C15 C16 C17 C20 180.000 10.0 2 -YH2 const_39 C20 C17 C18 C19 180.000 10.0 2 -YH2 other_tor_1 N21 C20 C17 C18 90.000 10.0 1 -YH2 const_33 C17 C18 C19 C14 0.000 10.0 2 -YH2 const_sp2_sp2_7 N08 C03 N02 C01 180.000 5.0 2 -YH2 const_10 N08 C03 N04 C05 180.000 10.0 2 -YH2 sp2_sp2_3 N04 C03 N08 H2 0.000 5.0 2 -YH2 const_12 N09 C05 N04 C03 180.000 10.0 2 -YH2 const_13 N04 C05 C06 C01 0.000 10.0 2 -YH2 const_19 N04 C05 N09 C10 180.000 10.0 2 -YH2 const_27 C05 C06 N11 C10 0.000 10.0 2 -YH2 const_23 S12 C10 N09 C05 180.000 10.0 2 -YH2 const_26 S12 C10 N11 C06 180.000 10.0 2 -YH2 sp2_sp2_5 N09 C10 S12 C13 180.000 5.0 2 +YH2 const_0 O07 C01 N02 C03 180.000 0.0 1 +YH2 const_1 O07 C01 C06 C05 180.000 0.0 1 +YH2 sp2_sp3_1 C14 C13 S12 C10 180.000 20.0 3 +YH2 sp2_sp3_2 C19 C14 C13 S12 -90.000 20.0 6 +YH2 const_2 C13 C14 C15 C16 180.000 0.0 1 +YH2 const_3 C13 C14 C19 C18 180.000 0.0 1 +YH2 const_4 C14 C15 C16 C17 0.000 0.0 1 +YH2 const_5 C15 C16 C17 C20 180.000 0.0 1 +YH2 const_6 C20 C17 C18 C19 180.000 0.0 1 +YH2 const_7 C17 C18 C19 C14 0.000 0.0 1 +YH2 const_8 N08 C03 N02 C01 180.000 0.0 1 +YH2 const_9 N08 C03 N04 C05 180.000 0.0 1 +YH2 sp2_sp2_1 N04 C03 N08 H2 0.000 5.0 2 +YH2 const_10 N09 C05 N04 C03 180.000 0.0 1 +YH2 const_11 N04 C05 C06 C01 0.000 0.0 1 +YH2 const_12 N04 C05 N09 C10 180.000 0.0 1 +YH2 const_13 C05 C06 N11 C10 0.000 0.0 1 +YH2 const_14 S12 C10 N09 C05 180.000 0.0 1 +YH2 const_15 S12 C10 N11 C06 180.000 0.0 1 +YH2 sp2_sp2_2 N09 C10 S12 C13 180.000 5.0 2 + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -YH2 plan-1 C01 0.020 -YH2 plan-1 C03 0.020 -YH2 plan-1 C05 0.020 -YH2 plan-1 C06 0.020 -YH2 plan-1 C10 0.020 -YH2 plan-1 H1 0.020 -YH2 plan-1 H4 0.020 -YH2 plan-1 N02 0.020 -YH2 plan-1 N04 0.020 -YH2 plan-1 N08 0.020 -YH2 plan-1 N09 0.020 -YH2 plan-1 N11 0.020 -YH2 plan-1 O07 0.020 -YH2 plan-1 S12 0.020 -YH2 plan-2 C13 0.020 -YH2 plan-2 C14 0.020 -YH2 plan-2 C15 0.020 -YH2 plan-2 C16 0.020 -YH2 plan-2 C17 0.020 -YH2 plan-2 C18 0.020 -YH2 plan-2 C19 0.020 -YH2 plan-2 C20 0.020 -YH2 plan-2 H10 0.020 -YH2 plan-2 H11 0.020 -YH2 plan-2 H8 0.020 -YH2 plan-2 H9 0.020 -YH2 plan-3 C03 0.020 -YH2 plan-3 H2 0.020 -YH2 plan-3 H3 0.020 -YH2 plan-3 N08 0.020 +YH2 plan-1 C01 0.020 +YH2 plan-1 C03 0.020 +YH2 plan-1 C05 0.020 +YH2 plan-1 C06 0.020 +YH2 plan-1 H1 0.020 +YH2 plan-1 N02 0.020 +YH2 plan-1 N04 0.020 +YH2 plan-1 N08 0.020 +YH2 plan-1 N09 0.020 +YH2 plan-1 N11 0.020 +YH2 plan-1 O07 0.020 +YH2 plan-2 C01 0.020 +YH2 plan-2 C05 0.020 +YH2 plan-2 C06 0.020 +YH2 plan-2 C10 0.020 +YH2 plan-2 H4 0.020 +YH2 plan-2 N04 0.020 +YH2 plan-2 N09 0.020 +YH2 plan-2 N11 0.020 +YH2 plan-2 S12 0.020 +YH2 plan-3 C13 0.020 +YH2 plan-3 C14 0.020 +YH2 plan-3 C15 0.020 +YH2 plan-3 C16 0.020 +YH2 plan-3 C17 0.020 +YH2 plan-3 C18 0.020 +YH2 plan-3 C19 0.020 +YH2 plan-3 C20 0.020 +YH2 plan-3 H10 0.020 +YH2 plan-3 H11 0.020 +YH2 plan-3 H8 0.020 +YH2 plan-3 H9 0.020 +YH2 plan-4 C03 0.020 +YH2 plan-4 H2 0.020 +YH2 plan-4 H3 0.020 +YH2 plan-4 N08 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +YH2 ring-1 C01 YES +YH2 ring-1 N02 YES +YH2 ring-1 C03 YES +YH2 ring-1 N04 YES +YH2 ring-1 C05 YES +YH2 ring-1 C06 YES +YH2 ring-2 C05 YES +YH2 ring-2 C06 YES +YH2 ring-2 N09 YES +YH2 ring-2 C10 YES +YH2 ring-2 N11 YES +YH2 ring-3 C14 YES +YH2 ring-3 C15 YES +YH2 ring-3 C16 YES +YH2 ring-3 C17 YES +YH2 ring-3 C18 YES +YH2 ring-3 C19 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -YH2 SMILES ACDLabs 12.01 N#Cc1ccc(cc1)CSc3nc2c(N=C(N)NC2=O)n3 -YH2 InChI InChI 1.03 InChI=1S/C13H10N6OS/c14-5-7-1-3-8(4-2-7)6-21-13-16-9-10(18-13)17-12(15)19-11(9)20/h1-4H,6H2,(H4,15,16,17,18,19,20) -YH2 InChIKey InChI 1.03 GWZOSZRSFBULCC-UHFFFAOYSA-N -YH2 SMILES_CANONICAL CACTVS 3.385 NC1=Nc2[nH]c(SCc3ccc(cc3)C#N)nc2C(=O)N1 -YH2 SMILES CACTVS 3.385 NC1=Nc2[nH]c(SCc3ccc(cc3)C#N)nc2C(=O)N1 -YH2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1cc(ccc1CSc2[nH]c3c(n2)C(=O)NC(=N3)N)C#N -YH2 SMILES "OpenEye OEToolkits" 1.7.6 c1cc(ccc1CSc2[nH]c3c(n2)C(=O)NC(=N3)N)C#N +YH2 SMILES ACDLabs 12.01 "N#Cc1ccc(cc1)CSc3nc2c(N=C(N)NC2=O)n3" +YH2 InChI InChI 1.03 "InChI=1S/C13H10N6OS/c14-5-7-1-3-8(4-2-7)6-21-13-16-9-10(18-13)17-12(15)19-11(9)20/h1-4H,6H2,(H4,15,16,17,18,19,20)" +YH2 InChIKey InChI 1.03 GWZOSZRSFBULCC-UHFFFAOYSA-N +YH2 SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2[nH]c(SCc3ccc(cc3)C#N)nc2C(=O)N1" +YH2 SMILES CACTVS 3.385 "NC1=Nc2[nH]c(SCc3ccc(cc3)C#N)nc2C(=O)N1" +YH2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CSc2[nH]c3c(n2)C(=O)NC(=N3)N)C#N" +YH2 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CSc2[nH]c3c(n2)C(=O)NC(=N3)N)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -YH2 acedrg 243 "dictionary generator" -YH2 acedrg_database 11 "data source" -YH2 rdkit 2017.03.2 "Chemoinformatics tool" -YH2 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YH2 acedrg 326 "dictionary generator" +YH2 acedrg_database 12 "data source" +YH2 rdkit 2023.03.3 "Chemoinformatics tool" +YH2 servalcat 0.4.120 'optimization tool' diff --git a/y/YLA.cif b/y/YLA.cif index b0ee645f9..b4436693b 100644 --- a/y/YLA.cif +++ b/y/YLA.cif @@ -7,163 +7,235 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -YLA YLA '(S)-2-amino-6-(((prop-2-yn-1-yloxy)carbonyl)amino)hexanoic (((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosphoric)anhydride' NON-POLYMER 66 38 . +YLA YLA " (S)-2-amino-6-(((prop-2-yn-1-yloxy)carbonyl)amino)hexanoic (((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosphoric)anhydride" NON-POLYMER 66 38 . data_comp_YLA loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YLA C C C 0 42.059 133.986 -10.428 -YLA N N NT3 1 41.691 136.306 -9.745 -YLA O O O 0 42.769 134.323 -11.331 -YLA N1 N NRD6 0 36.258 124.184 -11.414 -YLA O1 O O2 0 45.995 140.666 -7.722 -YLA C2 C CR16 0 36.845 124.070 -10.211 -YLA C3 C CH2 0 47.054 141.424 -8.331 -YLA N3 N NRD6 0 37.767 124.852 -9.648 -YLA C4 C CR56 0 38.099 125.871 -10.465 -YLA C5 C CR56 0 37.587 126.121 -11.723 -YLA C6 C CR6 0 36.615 125.222 -12.214 -YLA N6 N NH2 0 36.037 125.339 -13.406 -YLA C7 C CSP 0 47.235 142.670 -7.595 -YLA N7 N NRD5 0 38.171 127.262 -12.259 -YLA C8 C CR15 0 39.009 127.673 -11.336 -YLA C9 C CSP 0 47.424 143.651 -6.984 -YLA N9 N NT 0 39.006 126.867 -10.218 -YLA CA C CH1 0 41.714 134.896 -9.261 -YLA CB C CH2 0 42.688 134.730 -8.087 -YLA "C1'" C CH1 0 39.807 127.011 -8.998 -YLA "C2'" C CH1 0 41.181 126.345 -9.087 -YLA "O2'" O OH1 0 41.527 125.730 -7.865 -YLA "C3'" C CH1 0 42.090 127.527 -9.436 -YLA "O3'" O OH1 0 43.439 127.322 -9.036 -YLA "C4'" C CH1 0 41.435 128.656 -8.633 -YLA "O4'" O O2 0 40.016 128.387 -8.754 -YLA "C5'" C CH2 0 41.730 130.066 -9.085 -YLA "O5'" O O2 0 41.231 130.265 -10.433 -YLA OAD O O 0 45.191 139.348 -9.369 -YLA OAF O O 0 40.870 131.603 -12.486 -YLA OAI O OP -1 43.220 131.326 -11.487 -YLA CAM C CH2 0 44.351 136.633 -7.697 -YLA CAN C CH2 0 44.102 135.264 -8.301 -YLA CAO C CH2 0 45.801 137.067 -7.811 -YLA NAW N NH1 0 46.007 138.464 -7.448 -YLA OAY O O2 0 41.481 132.785 -10.316 -YLA CBA C C 0 45.690 139.481 -8.274 -YLA PBN P P 0 41.755 131.518 -11.286 -YLA HN H H 0 41.619 136.876 -9.038 -YLA HNA H H 0 40.975 136.431 -10.294 -YLA H1 H H 0 42.451 136.502 -10.208 -YLA H2 H H 0 36.565 123.333 -9.691 -YLA H3 H H 0 46.832 141.621 -9.257 -YLA H3A H H 0 47.881 140.913 -8.316 -YLA HN6 H H 0 35.776 126.127 -13.687 -YLA HN6A H H 0 35.920 124.626 -13.904 -YLA H8 H H 0 39.546 128.440 -11.437 -YLA H9 H H 0 47.575 144.442 -6.480 -YLA HA H H 0 40.808 134.666 -8.951 -YLA HB H H 0 42.751 133.775 -7.878 -YLA HBA H H 0 42.302 135.177 -7.306 -YLA "H1'" H H 0 39.312 126.619 -8.243 -YLA "H2'" H H 0 41.192 125.672 -9.819 -YLA "HO2'" H H 0 42.145 125.164 -8.003 -YLA "H3'" H H 0 42.046 127.720 -10.408 -YLA "HO3'" H H 0 43.927 127.905 -9.414 -YLA "H4'" H H 0 41.695 128.575 -7.691 -YLA "H5'" H H 0 42.706 130.224 -9.061 -YLA "H5'A" H H 0 41.295 130.708 -8.470 -YLA HAM H H 0 44.098 136.617 -6.749 -YLA HAMA H H 0 43.783 137.291 -8.151 -YLA HAN H H 0 44.283 135.308 -9.264 -YLA HANA H H 0 44.737 134.627 -7.910 -YLA HAO H H 0 46.108 136.925 -8.733 -YLA HAOA H H 0 46.350 136.503 -7.225 -YLA HNAW H H 0 46.349 138.641 -6.664 +YLA C C C C 0 42.383 134.033 -10.396 +YLA N N N NT3 1 41.819 136.350 -9.857 +YLA O O O O 0 43.171 134.368 -11.245 +YLA N1 N1 N N20 0 36.165 124.268 -11.634 +YLA O1 O1 O O 0 46.496 140.578 -7.378 +YLA C2 C2 C CR16 0 36.705 124.173 -10.414 +YLA C3 C3 C CH2 0 46.390 141.812 -8.133 +YLA N3 N3 N N20 0 37.625 124.943 -9.841 +YLA C4 C4 C CR56 0 38.014 125.929 -10.667 +YLA C5 C5 C CR56 0 37.549 126.154 -11.949 +YLA C6 C6 C CR6 0 36.572 125.272 -12.449 +YLA N6 N6 N NH2 0 36.038 125.371 -13.667 +YLA C7 C7 C CSP 0 46.827 142.931 -7.311 +YLA N7 N7 N N20 0 38.173 127.261 -12.507 +YLA C8 C8 C CR15 0 38.989 127.671 -11.567 +YLA C9 C9 C CSP 0 47.181 143.832 -6.650 +YLA N9 N9 N NH0 0 38.942 126.913 -10.424 +YLA CA CA C CH1 0 41.868 134.963 -9.308 +YLA CB CB C CH2 0 42.677 134.853 -8.003 +YLA "C1'" C1' C CH1 0 39.706 127.070 -9.184 +YLA "C2'" C2' C CH1 0 41.017 126.274 -9.186 +YLA "O2'" O2' O OH1 0 41.125 125.534 -7.986 +YLA "C3'" C3' C CH1 0 42.082 127.371 -9.348 +YLA "O3'" O3' O OH1 0 43.307 127.017 -8.716 +YLA "C4'" C4' C CH1 0 41.425 128.577 -8.665 +YLA "O4'" O4' O O2 0 40.028 128.447 -9.001 +YLA "C5'" C5' C CH2 0 41.926 129.944 -9.078 +YLA "O5'" O5' O O2 0 41.558 130.226 -10.449 +YLA OAD OAD O O 0 45.742 139.353 -9.163 +YLA OAF OAF O O 0 41.571 131.630 -12.515 +YLA OAI OAI O OP -1 43.709 131.293 -11.247 +YLA CAM CAM C CH2 0 44.529 136.622 -7.473 +YLA CAN CAN C CH2 0 44.178 135.231 -8.001 +YLA CAO CAO C CH2 0 46.014 136.984 -7.559 +YLA NAW NAW N NH1 0 46.283 138.374 -7.174 +YLA OAY OAY O O 0 41.888 132.790 -10.290 +YLA CBA CBA C C 0 46.141 139.431 -8.011 +YLA PBN PBN P P 0 42.254 131.517 -11.216 +YLA HN HN H H 0 41.542 136.938 -9.231 +YLA HNA HNA H H 0 41.229 136.378 -10.539 +YLA H4 H4 H H 0 42.622 136.612 -10.172 +YLA H2 H2 H H 0 36.387 123.457 -9.884 +YLA H3 H3 H H 0 45.462 141.947 -8.409 +YLA H3A H3A H H 0 46.945 141.756 -8.936 +YLA HN6 HN6 H H 0 35.430 124.791 -13.933 +YLA HN6A HN6A H H 0 36.293 126.017 -14.207 +YLA H8 H8 H H 0 39.553 128.420 -11.663 +YLA H9 H9 H H 0 47.468 144.565 -6.113 +YLA HA HA H H 0 40.937 134.691 -9.100 +YLA HB HB H H 0 42.611 133.923 -7.698 +YLA HBA HBA H H 0 42.223 135.404 -7.329 +YLA "H1'" H1' H H 0 39.133 126.767 -8.402 +YLA "H2'" H2' H H 0 41.040 125.665 -9.968 +YLA "HO2'" HO2' H H 0 41.779 125.007 -8.023 +YLA "H3'" H3' H H 0 42.239 127.551 -10.312 +YLA "HO3'" HO3' H H 0 43.919 127.554 -8.927 +YLA "H4'" H4' H H 0 41.533 128.500 -7.679 +YLA "H5'" H5' H H 0 42.913 129.980 -8.983 +YLA "H5'A" H5'A H H 0 41.533 130.630 -8.481 +YLA HAM HAM H H 0 44.245 136.679 -6.535 +YLA HAMA HAMA H H 0 44.013 137.289 -7.977 +YLA HAN HAN H H 0 44.524 135.149 -8.917 +YLA HANA HANA H H 0 44.653 134.565 -7.457 +YLA HAO HAO H H 0 46.334 136.838 -8.473 +YLA HAOA HAOA H H 0 46.519 136.388 -6.969 +YLA HNAW HNAW H H 0 46.550 138.528 -6.358 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YLA C C(CCHN)(OP)(O) +YLA N N(CCCH)(H)3 +YLA O O(CCO) +YLA N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +YLA O1 O(CCHH)(CNO) +YLA C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +YLA C3 C(CC)(OC)(H)2 +YLA N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +YLA C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +YLA C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +YLA C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +YLA N6 N(C[6a]C[5a,6a]N[6a])(H)2 +YLA C7 C(CHHO)(CH) +YLA N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +YLA C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +YLA C9 C(CC)(H) +YLA N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +YLA CA C(CCHH)(NH3)(COO)(H) +YLA CB C(CCHH)(CCHN)(H)2 +YLA "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +YLA "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +YLA "O2'" O(C[5]C[5]2H)(H) +YLA "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +YLA "O3'" O(C[5]C[5]2H)(H) +YLA "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +YLA "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +YLA "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +YLA "O5'" O(CC[5]HH)(PO3) +YLA OAD O(CNO) +YLA OAF O(PO3) +YLA OAI O(PO3) +YLA CAM C(CCHH)(CHHN)(H)2 +YLA CAN C(CCHH)2(H)2 +YLA CAO C(CCHH)(NCH)(H)2 +YLA NAW N(CCHH)(COO)(H) +YLA OAY O(PO3)(CCO) +YLA CBA C(NCH)(OC)(O) +YLA PBN P(OC)2(O)2 +YLA HN H(NCHH) +YLA HNA H(NCHH) +YLA H4 H(NCHH) +YLA H2 H(C[6a]N[6a]2) +YLA H3 H(CCHO) +YLA H3A H(CCHO) +YLA HN6 H(NC[6a]H) +YLA HN6A H(NC[6a]H) +YLA H8 H(C[5a]N[5a]2) +YLA H9 H(CC) +YLA HA H(CCCN) +YLA HB H(CCCH) +YLA HBA H(CCCH) +YLA "H1'" H(C[5]N[5a]C[5]O[5]) +YLA "H2'" H(C[5]C[5]2O) +YLA "HO2'" H(OC[5]) +YLA "H3'" H(C[5]C[5]2O) +YLA "HO3'" H(OC[5]) +YLA "H4'" H(C[5]C[5]O[5]C) +YLA "H5'" H(CC[5]HO) +YLA "H5'A" H(CC[5]HO) +YLA HAM H(CCCH) +YLA HAMA H(CCCH) +YLA HAN H(CCCH) +YLA HANA H(CCCH) +YLA HAO H(CCHN) +YLA HAOA H(CCHN) +YLA HNAW H(NCC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YLA C O DOUBLE n 1.194 0.0158 1.194 0.0158 -YLA C CA SINGLE n 1.517 0.0100 1.517 0.0100 -YLA C OAY SINGLE n 1.333 0.0162 1.333 0.0162 -YLA N CA SINGLE n 1.488 0.0100 1.488 0.0100 -YLA N1 C2 DOUBLE y 1.339 0.0100 1.339 0.0100 -YLA N1 C6 SINGLE y 1.354 0.0100 1.354 0.0100 -YLA O1 C3 SINGLE n 1.436 0.0178 1.436 0.0178 -YLA O1 CBA SINGLE n 1.341 0.0122 1.341 0.0122 -YLA C2 N3 SINGLE y 1.330 0.0100 1.330 0.0100 -YLA C3 C7 SINGLE n 1.458 0.0100 1.458 0.0100 -YLA N3 C4 DOUBLE y 1.343 0.0100 1.343 0.0100 -YLA C4 C5 SINGLE y 1.381 0.0100 1.381 0.0100 -YLA C4 N9 SINGLE y 1.372 0.0100 1.372 0.0100 -YLA C5 C6 DOUBLE y 1.408 0.0100 1.408 0.0100 -YLA C5 N7 SINGLE y 1.388 0.0100 1.388 0.0100 -YLA C6 N6 SINGLE n 1.330 0.0100 1.330 0.0100 -YLA C7 C9 TRIPLE n 1.171 0.0134 1.171 0.0134 -YLA N7 C8 DOUBLE y 1.310 0.0100 1.310 0.0100 -YLA C8 N9 SINGLE y 1.372 0.0200 1.372 0.0200 -YLA N9 "C1'" SINGLE n 1.458 0.0200 1.458 0.0200 -YLA CA CB SINGLE n 1.532 0.0100 1.532 0.0100 -YLA CB CAN SINGLE n 1.523 0.0114 1.523 0.0114 -YLA "C1'" "C2'" SINGLE n 1.525 0.0100 1.525 0.0100 -YLA "C1'" "O4'" SINGLE n 1.409 0.0100 1.409 0.0100 -YLA "C2'" "O2'" SINGLE n 1.411 0.0100 1.411 0.0100 -YLA "C2'" "C3'" SINGLE n 1.531 0.0100 1.531 0.0100 -YLA "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 -YLA "C3'" "C4'" SINGLE n 1.535 0.0100 1.535 0.0100 -YLA "C4'" "O4'" SINGLE n 1.451 0.0100 1.451 0.0100 -YLA "C4'" "C5'" SINGLE n 1.509 0.0100 1.509 0.0100 -YLA "C5'" "O5'" SINGLE n 1.450 0.0166 1.450 0.0166 -YLA "O5'" PBN SINGLE n 1.604 0.0133 1.604 0.0133 -YLA OAD CBA DOUBLE n 1.210 0.0102 1.210 0.0102 -YLA OAF PBN DOUBLE n 1.493 0.0122 1.493 0.0122 -YLA OAI PBN SINGLE n 1.493 0.0122 1.493 0.0122 -YLA CAM CAN SINGLE n 1.514 0.0200 1.514 0.0200 -YLA CAM CAO SINGLE n 1.517 0.0143 1.517 0.0143 -YLA CAO NAW SINGLE n 1.455 0.0131 1.455 0.0131 -YLA NAW CBA SINGLE n 1.340 0.0141 1.340 0.0141 -YLA OAY PBN SINGLE n 1.617 0.0158 1.617 0.0158 -YLA N HN SINGLE n 1.036 0.0160 0.911 0.0200 -YLA N HNA SINGLE n 1.036 0.0160 0.911 0.0200 -YLA N H1 SINGLE n 1.036 0.0160 0.911 0.0200 -YLA C2 H2 SINGLE n 1.082 0.0130 0.945 0.0200 -YLA C3 H3 SINGLE n 1.089 0.0100 0.972 0.0155 -YLA C3 H3A SINGLE n 1.089 0.0100 0.972 0.0155 -YLA N6 HN6 SINGLE n 1.016 0.0100 0.877 0.0200 -YLA N6 HN6A SINGLE n 1.016 0.0100 0.877 0.0200 -YLA C8 H8 SINGLE n 1.082 0.0130 0.942 0.0170 -YLA C9 H9 SINGLE n 1.048 0.0100 0.950 0.0200 -YLA CA HA SINGLE n 1.089 0.0100 0.985 0.0200 -YLA CB HB SINGLE n 1.089 0.0100 0.980 0.0160 -YLA CB HBA SINGLE n 1.089 0.0100 0.980 0.0160 -YLA "C1'" "H1'" SINGLE n 1.089 0.0100 0.984 0.0200 -YLA "C2'" "H2'" SINGLE n 1.089 0.0100 0.994 0.0200 -YLA "O2'" "HO2'" SINGLE n 0.970 0.0120 0.849 0.0200 -YLA "C3'" "H3'" SINGLE n 1.089 0.0100 0.992 0.0200 -YLA "O3'" "HO3'" SINGLE n 0.970 0.0120 0.849 0.0200 -YLA "C4'" "H4'" SINGLE n 1.089 0.0100 0.981 0.0200 -YLA "C5'" "H5'" SINGLE n 1.089 0.0100 0.989 0.0200 -YLA "C5'" "H5'A" SINGLE n 1.089 0.0100 0.989 0.0200 -YLA CAM HAM SINGLE n 1.089 0.0100 0.981 0.0160 -YLA CAM HAMA SINGLE n 1.089 0.0100 0.981 0.0160 -YLA CAN HAN SINGLE n 1.089 0.0100 0.981 0.0163 -YLA CAN HANA SINGLE n 1.089 0.0100 0.981 0.0163 -YLA CAO HAO SINGLE n 1.089 0.0100 0.981 0.0152 -YLA CAO HAOA SINGLE n 1.089 0.0100 0.981 0.0152 -YLA NAW HNAW SINGLE n 1.016 0.0100 0.872 0.0200 +YLA C O DOUBLE n 1.204 0.0100 1.204 0.0100 +YLA C CA SINGLE n 1.516 0.0100 1.516 0.0100 +YLA C OAY SINGLE n 1.338 0.0149 1.338 0.0149 +YLA N CA SINGLE n 1.487 0.0100 1.487 0.0100 +YLA N1 C2 DOUBLE y 1.338 0.0100 1.338 0.0100 +YLA N1 C6 SINGLE y 1.355 0.0106 1.355 0.0106 +YLA O1 C3 SINGLE n 1.448 0.0100 1.448 0.0100 +YLA O1 CBA SINGLE n 1.347 0.0137 1.347 0.0137 +YLA C2 N3 SINGLE y 1.329 0.0100 1.329 0.0100 +YLA C3 C7 SINGLE n 1.456 0.0102 1.456 0.0102 +YLA N3 C4 DOUBLE y 1.344 0.0100 1.344 0.0100 +YLA C4 C5 SINGLE y 1.382 0.0100 1.382 0.0100 +YLA C4 N9 SINGLE y 1.374 0.0101 1.374 0.0101 +YLA C5 C6 DOUBLE y 1.407 0.0100 1.407 0.0100 +YLA C5 N7 SINGLE y 1.388 0.0100 1.388 0.0100 +YLA C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +YLA C7 C9 TRIPLE n 1.172 0.0135 1.172 0.0135 +YLA N7 C8 DOUBLE y 1.311 0.0100 1.311 0.0100 +YLA C8 N9 SINGLE y 1.371 0.0100 1.371 0.0100 +YLA N9 "C1'" SINGLE n 1.462 0.0102 1.462 0.0102 +YLA CA CB SINGLE n 1.533 0.0100 1.533 0.0100 +YLA CB CAN SINGLE n 1.523 0.0189 1.523 0.0189 +YLA "C1'" "C2'" SINGLE n 1.528 0.0100 1.528 0.0100 +YLA "C1'" "O4'" SINGLE n 1.423 0.0100 1.423 0.0100 +YLA "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 +YLA "C2'" "C3'" SINGLE n 1.532 0.0103 1.532 0.0103 +YLA "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 +YLA "C3'" "C4'" SINGLE n 1.532 0.0100 1.532 0.0100 +YLA "C4'" "O4'" SINGLE n 1.444 0.0100 1.444 0.0100 +YLA "C4'" "C5'" SINGLE n 1.509 0.0100 1.509 0.0100 +YLA "C5'" "O5'" SINGLE n 1.444 0.0118 1.444 0.0118 +YLA "O5'" PBN SINGLE n 1.650 0.0200 1.650 0.0200 +YLA OAD CBA DOUBLE n 1.217 0.0100 1.217 0.0100 +YLA OAF PBN DOUBLE n 1.472 0.0100 1.472 0.0100 +YLA OAI PBN SINGLE n 1.472 0.0100 1.472 0.0100 +YLA CAM CAN SINGLE n 1.525 0.0102 1.525 0.0102 +YLA CAM CAO SINGLE n 1.521 0.0200 1.521 0.0200 +YLA CAO NAW SINGLE n 1.464 0.0100 1.464 0.0100 +YLA NAW CBA SINGLE n 1.346 0.0125 1.346 0.0125 +YLA OAY PBN SINGLE n 1.611 0.0188 1.611 0.0188 +YLA N HN SINGLE n 1.018 0.0520 0.902 0.0102 +YLA N HNA SINGLE n 1.018 0.0520 0.902 0.0102 +YLA N H4 SINGLE n 1.018 0.0520 0.902 0.0102 +YLA C2 H2 SINGLE n 1.085 0.0150 0.946 0.0200 +YLA C3 H3 SINGLE n 1.092 0.0100 0.977 0.0200 +YLA C3 H3A SINGLE n 1.092 0.0100 0.977 0.0200 +YLA N6 HN6 SINGLE n 1.013 0.0120 0.880 0.0200 +YLA N6 HN6A SINGLE n 1.013 0.0120 0.880 0.0200 +YLA C8 H8 SINGLE n 1.085 0.0150 0.942 0.0168 +YLA C9 H9 SINGLE n 1.044 0.0220 0.953 0.0200 +YLA CA HA SINGLE n 1.092 0.0100 0.991 0.0200 +YLA CB HB SINGLE n 1.092 0.0100 0.981 0.0141 +YLA CB HBA SINGLE n 1.092 0.0100 0.981 0.0141 +YLA "C1'" "H1'" SINGLE n 1.092 0.0100 1.016 0.0200 +YLA "C2'" "H2'" SINGLE n 1.092 0.0100 0.991 0.0200 +YLA "O2'" "HO2'" SINGLE n 0.972 0.0180 0.839 0.0200 +YLA "C3'" "H3'" SINGLE n 1.092 0.0100 0.991 0.0200 +YLA "O3'" "HO3'" SINGLE n 0.972 0.0180 0.839 0.0200 +YLA "C4'" "H4'" SINGLE n 1.092 0.0100 0.990 0.0200 +YLA "C5'" "H5'" SINGLE n 1.092 0.0100 0.991 0.0200 +YLA "C5'" "H5'A" SINGLE n 1.092 0.0100 0.991 0.0200 +YLA CAM HAM SINGLE n 1.092 0.0100 0.982 0.0161 +YLA CAM HAMA SINGLE n 1.092 0.0100 0.982 0.0161 +YLA CAN HAN SINGLE n 1.092 0.0100 0.982 0.0163 +YLA CAN HANA SINGLE n 1.092 0.0100 0.982 0.0163 +YLA CAO HAO SINGLE n 1.092 0.0100 0.979 0.0175 +YLA CAO HAOA SINGLE n 1.092 0.0100 0.979 0.0175 +YLA NAW HNAW SINGLE n 1.013 0.0120 0.871 0.0200 loop_ _chem_comp_angle.comp_id @@ -172,125 +244,125 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YLA O C CA 123.300 1.50 -YLA O C OAY 124.603 1.74 -YLA CA C OAY 112.097 1.50 -YLA CA N HN 110.062 1.93 -YLA CA N HNA 110.062 1.93 -YLA CA N H1 110.062 1.93 -YLA HN N HNA 109.028 2.41 -YLA HN N H1 109.028 2.41 -YLA HNA N H1 109.028 2.41 -YLA C2 N1 C6 118.521 1.50 -YLA C3 O1 CBA 116.852 2.05 -YLA N1 C2 N3 129.332 1.50 -YLA N1 C2 H2 115.313 1.50 -YLA N3 C2 H2 115.355 1.50 -YLA O1 C3 C7 109.080 1.65 -YLA O1 C3 H3 109.875 1.50 -YLA O1 C3 H3A 109.875 1.50 -YLA C7 C3 H3 109.570 1.50 -YLA C7 C3 H3A 109.570 1.50 -YLA H3 C3 H3A 108.277 1.50 -YLA C2 N3 C4 110.982 1.50 -YLA N3 C4 C5 126.489 1.50 -YLA N3 C4 N9 125.845 1.50 -YLA C5 C4 N9 107.666 1.69 -YLA C4 C5 C6 117.267 1.50 -YLA C4 C5 N7 110.588 1.50 -YLA C6 C5 N7 132.145 1.50 -YLA N1 C6 C5 117.409 1.50 -YLA N1 C6 N6 118.799 1.50 -YLA C5 C6 N6 123.792 1.50 -YLA C6 N6 HN6 119.723 1.50 -YLA C6 N6 HN6A 119.723 1.50 -YLA HN6 N6 HN6A 120.554 1.88 -YLA C3 C7 C9 177.445 1.50 -YLA C5 N7 C8 103.927 1.50 -YLA N7 C8 N9 112.130 1.94 -YLA N7 C8 H8 123.170 1.50 -YLA N9 C8 H8 124.701 2.19 -YLA C7 C9 H9 179.396 1.50 -YLA C4 N9 C8 107.594 1.50 -YLA C4 N9 "C1'" 125.158 1.54 -YLA C8 N9 "C1'" 126.078 2.46 -YLA C CA N 108.083 1.50 -YLA C CA CB 111.776 1.89 -YLA C CA HA 108.404 1.50 -YLA N CA CB 110.374 1.62 -YLA N CA HA 108.487 1.50 -YLA CB CA HA 108.967 1.50 -YLA CA CB CAN 115.311 1.56 -YLA CA CB HB 108.549 1.50 -YLA CA CB HBA 108.549 1.50 -YLA CAN CB HB 108.650 1.50 -YLA CAN CB HBA 108.650 1.50 -YLA HB CB HBA 107.844 1.50 -YLA N9 "C1'" "C2'" 113.752 2.20 -YLA N9 "C1'" "O4'" 108.167 1.51 -YLA N9 "C1'" "H1'" 109.246 1.50 -YLA "C2'" "C1'" "O4'" 106.047 1.50 -YLA "C2'" "C1'" "H1'" 109.015 1.50 -YLA "O4'" "C1'" "H1'" 109.807 1.50 -YLA "C1'" "C2'" "O2'" 111.715 2.69 -YLA "C1'" "C2'" "C3'" 101.239 1.50 -YLA "C1'" "C2'" "H2'" 110.636 1.70 -YLA "O2'" "C2'" "C3'" 112.782 2.45 -YLA "O2'" "C2'" "H2'" 110.448 1.97 -YLA "C3'" "C2'" "H2'" 110.596 1.51 -YLA "C2'" "O2'" "HO2'" 109.103 2.13 -YLA "C2'" "C3'" "O3'" 111.581 2.83 -YLA "C2'" "C3'" "C4'" 102.602 1.50 -YLA "C2'" "C3'" "H3'" 110.504 1.75 -YLA "O3'" "C3'" "C4'" 111.281 2.46 -YLA "O3'" "C3'" "H3'" 110.380 1.67 -YLA "C4'" "C3'" "H3'" 110.452 2.54 -YLA "C3'" "O3'" "HO3'" 108.744 3.00 -YLA "C3'" "C4'" "O4'" 105.388 1.50 -YLA "C3'" "C4'" "C5'" 116.008 1.52 -YLA "C3'" "C4'" "H4'" 109.363 1.86 -YLA "O4'" "C4'" "C5'" 109.123 1.50 -YLA "O4'" "C4'" "H4'" 108.947 1.50 -YLA "C5'" "C4'" "H4'" 108.268 1.50 -YLA "C1'" "O4'" "C4'" 109.903 1.50 -YLA "C4'" "C5'" "O5'" 109.342 1.50 -YLA "C4'" "C5'" "H5'" 109.624 1.50 -YLA "C4'" "C5'" "H5'A" 109.624 1.50 -YLA "O5'" "C5'" "H5'" 109.845 1.50 -YLA "O5'" "C5'" "H5'A" 109.845 1.50 -YLA "H5'" "C5'" "H5'A" 108.472 1.50 -YLA "C5'" "O5'" PBN 118.553 2.41 -YLA CAN CAM CAO 113.159 3.00 -YLA CAN CAM HAM 109.041 1.50 -YLA CAN CAM HAMA 109.041 1.50 -YLA CAO CAM HAM 108.956 1.50 -YLA CAO CAM HAMA 108.956 1.50 -YLA HAM CAM HAMA 107.927 1.57 -YLA CB CAN CAM 113.328 2.00 -YLA CB CAN HAN 108.601 1.50 -YLA CB CAN HANA 108.601 1.50 -YLA CAM CAN HAN 108.806 1.50 -YLA CAM CAN HANA 108.806 1.50 -YLA HAN CAN HANA 107.646 1.50 -YLA CAM CAO NAW 112.766 1.50 -YLA CAM CAO HAO 109.197 1.51 -YLA CAM CAO HAOA 109.197 1.51 -YLA NAW CAO HAO 109.015 1.50 -YLA NAW CAO HAOA 109.015 1.50 -YLA HAO CAO HAOA 107.877 1.50 -YLA CAO NAW CBA 121.872 1.50 -YLA CAO NAW HNAW 118.828 1.50 -YLA CBA NAW HNAW 119.301 1.50 -YLA C OAY PBN 122.808 2.93 -YLA O1 CBA OAD 124.665 1.50 -YLA O1 CBA NAW 110.973 1.50 -YLA OAD CBA NAW 124.362 1.50 -YLA "O5'" PBN OAF 107.912 2.57 -YLA "O5'" PBN OAI 107.912 2.57 -YLA "O5'" PBN OAY 104.460 3.00 -YLA OAF PBN OAI 119.782 1.83 -YLA OAF PBN OAY 112.304 3.00 -YLA OAI PBN OAY 112.304 3.00 +YLA O C CA 123.491 3.00 +YLA O C OAY 123.509 1.50 +YLA CA C OAY 113.000 2.18 +YLA CA N HN 109.990 3.00 +YLA CA N HNA 109.990 3.00 +YLA CA N H4 109.990 3.00 +YLA HN N HNA 109.032 3.00 +YLA HN N H4 109.032 3.00 +YLA HNA N H4 109.032 3.00 +YLA C2 N1 C6 118.603 1.50 +YLA C3 O1 CBA 114.856 1.50 +YLA N1 C2 N3 129.210 1.50 +YLA N1 C2 H2 115.363 1.50 +YLA N3 C2 H2 115.427 1.50 +YLA O1 C3 C7 109.601 3.00 +YLA O1 C3 H3 109.183 2.54 +YLA O1 C3 H3A 109.183 2.54 +YLA C7 C3 H3 109.724 1.50 +YLA C7 C3 H3A 109.724 1.50 +YLA H3 C3 H3A 108.267 1.56 +YLA C2 N3 C4 111.101 1.50 +YLA N3 C4 C5 126.355 1.50 +YLA N3 C4 N9 127.848 1.50 +YLA C5 C4 N9 105.797 1.50 +YLA C4 C5 C6 117.356 1.50 +YLA C4 C5 N7 110.646 1.50 +YLA C6 C5 N7 131.998 1.50 +YLA N1 C6 C5 117.375 1.50 +YLA N1 C6 N6 118.852 1.50 +YLA C5 C6 N6 123.773 1.50 +YLA C6 N6 HN6 119.818 3.00 +YLA C6 N6 HN6A 119.818 3.00 +YLA HN6 N6 HN6A 120.363 3.00 +YLA C3 C7 C9 180.000 3.00 +YLA C5 N7 C8 103.906 1.50 +YLA N7 C8 N9 113.692 1.50 +YLA N7 C8 H8 123.359 1.50 +YLA N9 C8 H8 122.949 1.50 +YLA C7 C9 H9 180.000 3.00 +YLA C4 N9 C8 105.958 1.50 +YLA C4 N9 "C1'" 126.969 2.94 +YLA C8 N9 "C1'" 127.072 3.00 +YLA C CA N 107.889 1.50 +YLA C CA CB 112.036 3.00 +YLA C CA HA 108.295 1.67 +YLA N CA CB 110.440 2.46 +YLA N CA HA 108.387 1.58 +YLA CB CA HA 109.080 2.33 +YLA CA CB CAN 115.148 2.35 +YLA CA CB HB 108.677 1.74 +YLA CA CB HBA 108.677 1.74 +YLA CAN CB HB 108.413 1.50 +YLA CAN CB HBA 108.413 1.50 +YLA HB CB HBA 107.655 1.50 +YLA N9 "C1'" "C2'" 113.380 2.77 +YLA N9 "C1'" "O4'" 108.577 1.50 +YLA N9 "C1'" "H1'" 109.411 1.50 +YLA "C2'" "C1'" "O4'" 106.114 1.65 +YLA "C2'" "C1'" "H1'" 109.222 1.50 +YLA "O4'" "C1'" "H1'" 109.833 2.53 +YLA "C1'" "C2'" "O2'" 110.814 3.00 +YLA "C1'" "C2'" "C3'" 101.406 1.50 +YLA "C1'" "C2'" "H2'" 110.342 1.91 +YLA "O2'" "C2'" "C3'" 112.677 3.00 +YLA "O2'" "C2'" "H2'" 110.904 1.50 +YLA "C3'" "C2'" "H2'" 110.788 1.91 +YLA "C2'" "O2'" "HO2'" 109.217 3.00 +YLA "C2'" "C3'" "O3'" 111.671 3.00 +YLA "C2'" "C3'" "C4'" 102.593 1.50 +YLA "C2'" "C3'" "H3'" 110.454 1.85 +YLA "O3'" "C3'" "C4'" 110.713 3.00 +YLA "O3'" "C3'" "H3'" 110.541 2.08 +YLA "C4'" "C3'" "H3'" 110.577 3.00 +YLA "C3'" "O3'" "HO3'" 109.389 3.00 +YLA "C3'" "C4'" "O4'" 105.318 1.50 +YLA "C3'" "C4'" "C5'" 115.288 1.50 +YLA "C3'" "C4'" "H4'" 109.322 2.54 +YLA "O4'" "C4'" "C5'" 109.154 1.50 +YLA "O4'" "C4'" "H4'" 109.120 1.50 +YLA "C5'" "C4'" "H4'" 108.351 1.59 +YLA "C1'" "O4'" "C4'" 109.502 2.85 +YLA "C4'" "C5'" "O5'" 109.454 1.61 +YLA "C4'" "C5'" "H5'" 109.589 1.50 +YLA "C4'" "C5'" "H5'A" 109.589 1.50 +YLA "O5'" "C5'" "H5'" 109.882 1.50 +YLA "O5'" "C5'" "H5'A" 109.882 1.50 +YLA "H5'" "C5'" "H5'A" 108.471 1.50 +YLA "C5'" "O5'" PBN 117.230 2.75 +YLA CAN CAM CAO 113.186 3.00 +YLA CAN CAM HAM 108.993 1.92 +YLA CAN CAM HAMA 108.993 1.92 +YLA CAO CAM HAM 108.991 1.50 +YLA CAO CAM HAMA 108.991 1.50 +YLA HAM CAM HAMA 107.958 2.23 +YLA CB CAN CAM 113.403 3.00 +YLA CB CAN HAN 108.381 1.50 +YLA CB CAN HANA 108.381 1.50 +YLA CAM CAN HAN 108.819 1.50 +YLA CAM CAN HANA 108.819 1.50 +YLA HAN CAN HANA 107.566 1.82 +YLA CAM CAO NAW 112.629 1.63 +YLA CAM CAO HAO 109.172 2.35 +YLA CAM CAO HAOA 109.172 2.35 +YLA NAW CAO HAO 109.114 1.50 +YLA NAW CAO HAOA 109.114 1.50 +YLA HAO CAO HAOA 107.932 1.94 +YLA CAO NAW CBA 122.240 1.82 +YLA CAO NAW HNAW 118.738 1.50 +YLA CBA NAW HNAW 119.022 3.00 +YLA C OAY PBN 124.199 3.00 +YLA O1 CBA OAD 124.800 1.72 +YLA O1 CBA NAW 110.683 1.50 +YLA OAD CBA NAW 124.517 1.50 +YLA "O5'" PBN OAF 108.008 3.00 +YLA "O5'" PBN OAI 108.008 3.00 +YLA "O5'" PBN OAY 103.894 3.00 +YLA OAF PBN OAI 119.403 3.00 +YLA OAF PBN OAY 112.213 3.00 +YLA OAI PBN OAY 112.213 3.00 loop_ _chem_comp_tor.comp_id @@ -302,42 +374,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -YLA sp2_sp3_1 O C CA N 0.000 10.0 6 -YLA sp2_sp2_1 O C OAY PBN 180.000 5.0 2 -YLA sp2_sp2_7 N1 C6 N6 HN6 0.000 5.0 2 -YLA other_tor_1 C3 C7 C9 H9 180.000 10.0 1 -YLA const_17 N9 C8 N7 C5 0.000 10.0 2 -YLA const_19 N7 C8 N9 C4 0.000 10.0 2 -YLA sp2_sp3_7 C4 N9 "C1'" "C2'" 150.000 10.0 6 -YLA sp3_sp3_46 C CA CB CAN 180.000 10.0 3 -YLA sp3_sp3_55 CAM CAN CB CA 180.000 10.0 3 -YLA sp3_sp3_5 N9 "C1'" "C2'" "O2'" 60.000 10.0 3 -YLA sp3_sp3_65 N9 "C1'" "O4'" "C4'" 60.000 10.0 3 -YLA sp3_sp3_31 C CA N HN 180.000 10.0 3 -YLA sp3_sp3_67 "C1'" "C2'" "O2'" "HO2'" 180.000 10.0 3 -YLA sp3_sp3_14 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 -YLA sp3_sp3_70 "C2'" "C3'" "O3'" "HO3'" 180.000 10.0 3 -YLA sp3_sp3_23 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 -YLA sp3_sp3_29 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 -YLA sp3_sp3_73 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 -YLA sp3_sp3_82 "C4'" "C5'" "O5'" PBN 180.000 10.0 3 -YLA sp3_sp3_87 "C5'" "O5'" PBN OAF 60.000 10.0 3 -YLA sp3_sp3_88 CAO CAM CAN CB 180.000 10.0 3 -YLA sp3_sp3_97 CAN CAM CAO NAW 180.000 10.0 3 -YLA sp2_sp3_14 CBA NAW CAO CAM 120.000 10.0 6 -YLA sp2_sp2_9 O1 CBA NAW CAO 180.000 5.0 2 -YLA sp3_sp3_106 "O5'" PBN OAY C 180.000 10.0 3 -YLA const_24 N6 C6 N1 C2 180.000 10.0 2 -YLA const_sp2_sp2_1 N3 C2 N1 C6 0.000 5.0 2 -YLA sp2_sp2_3 OAD CBA O1 C3 180.000 5.0 2 -YLA sp3_sp3_40 C7 C3 O1 CBA 180.000 10.0 3 -YLA const_sp2_sp2_3 N1 C2 N3 C4 0.000 5.0 2 -YLA sp3_sp3_43 C9 C7 C3 O1 180.000 10.0 3 -YLA const_sp2_sp2_5 C5 C4 N3 C2 0.000 5.0 2 -YLA const_27 N3 C4 N9 C8 180.000 10.0 2 -YLA const_sp2_sp2_7 N3 C4 C5 C6 0.000 5.0 2 -YLA const_12 C4 C5 C6 N6 180.000 10.0 2 -YLA const_15 C4 C5 N7 C8 0.000 10.0 2 +YLA sp2_sp3_1 O C CA N 0.000 20.0 6 +YLA sp2_sp2_1 O C OAY PBN 180.000 5.0 2 +YLA sp2_sp2_2 N1 C6 N6 HN6 0.000 5.0 2 +YLA const_0 N9 C8 N7 C5 0.000 0.0 1 +YLA const_1 N7 C8 N9 C4 0.000 0.0 1 +YLA sp2_sp3_2 C4 N9 "C1'" "C2'" 150.000 20.0 6 +YLA sp3_sp3_1 C CA CB CAN 180.000 10.0 3 +YLA sp3_sp3_2 CAM CAN CB CA 180.000 10.0 3 +YLA sp3_sp3_3 N9 "C1'" "C2'" "O2'" 60.000 10.0 3 +YLA sp3_sp3_4 N9 "C1'" "O4'" "C4'" 60.000 10.0 3 +YLA sp3_sp3_5 C CA N HN 180.000 10.0 3 +YLA sp3_sp3_6 "C1'" "C2'" "O2'" "HO2'" 180.000 10.0 3 +YLA sp3_sp3_7 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +YLA sp3_sp3_8 "C2'" "C3'" "O3'" "HO3'" 180.000 10.0 3 +YLA sp3_sp3_9 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +YLA sp3_sp3_10 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 +YLA sp3_sp3_11 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +YLA sp3_sp3_12 "C4'" "C5'" "O5'" PBN 180.000 10.0 3 +YLA sp3_sp3_13 "C5'" "O5'" PBN OAF 60.000 10.0 3 +YLA sp3_sp3_14 CAO CAM CAN CB 180.000 10.0 3 +YLA sp3_sp3_15 CAN CAM CAO NAW 180.000 10.0 3 +YLA sp2_sp3_3 CBA NAW CAO CAM 120.000 20.0 6 +YLA sp2_sp2_3 O1 CBA NAW CAO 180.000 5.0 2 +YLA sp2_sp3_4 "O5'" PBN OAY C 180.000 20.0 3 +YLA const_2 N6 C6 N1 C2 180.000 0.0 1 +YLA const_3 N3 C2 N1 C6 0.000 0.0 1 +YLA sp2_sp2_4 OAD CBA O1 C3 180.000 5.0 2 +YLA sp2_sp3_5 C7 C3 O1 CBA 180.000 20.0 3 +YLA const_4 N1 C2 N3 C4 0.000 0.0 1 +YLA const_5 C5 C4 N3 C2 0.000 0.0 1 +YLA const_6 N3 C4 N9 C8 180.000 0.0 1 +YLA const_7 N3 C4 C5 C6 0.000 0.0 1 +YLA const_8 C4 C5 C6 N6 180.000 0.0 1 +YLA const_9 C4 C5 N7 C8 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -347,47 +417,75 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -YLA chir_1 CA N C CB negative -YLA chir_2 "C1'" "O4'" N9 "C2'" negative +YLA chir_1 CA N C CB negative +YLA chir_2 "C1'" "O4'" N9 "C2'" negative YLA chir_3 "C2'" "O2'" "C1'" "C3'" negative YLA chir_4 "C3'" "O3'" "C4'" "C2'" positive YLA chir_5 "C4'" "O4'" "C3'" "C5'" negative -YLA chir_6 PBN OAY "O5'" OAI both +YLA chir_6 PBN OAY "O5'" OAI both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -YLA plan-1 "C1'" 0.020 -YLA plan-1 C2 0.020 -YLA plan-1 C4 0.020 -YLA plan-1 C5 0.020 -YLA plan-1 C6 0.020 -YLA plan-1 C8 0.020 -YLA plan-1 H2 0.020 -YLA plan-1 H8 0.020 -YLA plan-1 N1 0.020 -YLA plan-1 N3 0.020 -YLA plan-1 N6 0.020 -YLA plan-1 N7 0.020 -YLA plan-1 N9 0.020 -YLA plan-2 C 0.020 -YLA plan-2 CA 0.020 -YLA plan-2 O 0.020 -YLA plan-2 OAY 0.020 -YLA plan-3 C6 0.020 -YLA plan-3 HN6 0.020 -YLA plan-3 HN6A 0.020 -YLA plan-3 N6 0.020 -YLA plan-4 CAO 0.020 -YLA plan-4 CBA 0.020 -YLA plan-4 HNAW 0.020 -YLA plan-4 NAW 0.020 -YLA plan-5 CBA 0.020 -YLA plan-5 NAW 0.020 -YLA plan-5 O1 0.020 -YLA plan-5 OAD 0.020 +YLA plan-1 C2 0.020 +YLA plan-1 C4 0.020 +YLA plan-1 C5 0.020 +YLA plan-1 C6 0.020 +YLA plan-1 H2 0.020 +YLA plan-1 N1 0.020 +YLA plan-1 N3 0.020 +YLA plan-1 N6 0.020 +YLA plan-1 N7 0.020 +YLA plan-1 N9 0.020 +YLA plan-2 "C1'" 0.020 +YLA plan-2 C4 0.020 +YLA plan-2 C5 0.020 +YLA plan-2 C6 0.020 +YLA plan-2 C8 0.020 +YLA plan-2 H8 0.020 +YLA plan-2 N3 0.020 +YLA plan-2 N7 0.020 +YLA plan-2 N9 0.020 +YLA plan-3 C 0.020 +YLA plan-3 CA 0.020 +YLA plan-3 O 0.020 +YLA plan-3 OAY 0.020 +YLA plan-4 C6 0.020 +YLA plan-4 HN6 0.020 +YLA plan-4 HN6A 0.020 +YLA plan-4 N6 0.020 +YLA plan-5 CAO 0.020 +YLA plan-5 CBA 0.020 +YLA plan-5 HNAW 0.020 +YLA plan-5 NAW 0.020 +YLA plan-6 CBA 0.020 +YLA plan-6 NAW 0.020 +YLA plan-6 O1 0.020 +YLA plan-6 OAD 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +YLA ring-1 N1 YES +YLA ring-1 C2 YES +YLA ring-1 N3 YES +YLA ring-1 C4 YES +YLA ring-1 C5 YES +YLA ring-1 C6 YES +YLA ring-2 C4 YES +YLA ring-2 C5 YES +YLA ring-2 N7 YES +YLA ring-2 C8 YES +YLA ring-2 N9 YES +YLA ring-3 C1' NO +YLA ring-3 C2' NO +YLA ring-3 C3' NO +YLA ring-3 C4' NO +YLA ring-3 O4' NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -395,20 +493,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -YLA SMILES ACDLabs 12.01 O=C(OCC#C)NCCCCC(N)C(=O)OP([O-])(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O -YLA InChI InChI 1.03 InChI=1S/C20H28N7O10P/c1-2-7-34-20(31)23-6-4-3-5-11(21)19(30)37-38(32,33)35-8-12-14(28)15(29)18(36-12)27-10-26-13-16(22)24-9-25-17(13)27/h1,9-12,14-15,18,28-29H,3-8,21H2,(H,23,31)(H,32,33)(H2,22,24,25)/p-1/t11-,12-,14-,15-,18-/m1/s1 -YLA InChIKey InChI 1.03 BXXVGWFYYCXKTG-AJKMGBEJSA-M -YLA SMILES_CANONICAL CACTVS 3.385 N[C@H](CCCCNC(=O)OCC#C)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 -YLA SMILES CACTVS 3.385 N[CH](CCCCNC(=O)OCC#C)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 -YLA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C#CCOC(=O)NCCCC[C@H](C(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N -YLA SMILES "OpenEye OEToolkits" 1.7.6 C#CCOC(=O)NCCCCC(C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N +YLA SMILES ACDLabs 12.01 "O=C(OCC#C)NCCCCC(N)C(=O)OP([O-])(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O" +YLA InChI InChI 1.03 "InChI=1S/C20H28N7O10P/c1-2-7-34-20(31)23-6-4-3-5-11(21)19(30)37-38(32,33)35-8-12-14(28)15(29)18(36-12)27-10-26-13-16(22)24-9-25-17(13)27/h1,9-12,14-15,18,28-29H,3-8,21H2,(H,23,31)(H,32,33)(H2,22,24,25)/p-1/t11-,12-,14-,15-,18-/m1/s1" +YLA InChIKey InChI 1.03 BXXVGWFYYCXKTG-AJKMGBEJSA-M +YLA SMILES_CANONICAL CACTVS 3.385 "N[C@H](CCCCNC(=O)OCC#C)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" +YLA SMILES CACTVS 3.385 "N[CH](CCCCNC(=O)OCC#C)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23" +YLA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C#CCOC(=O)NCCCC[C@H](C(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N" +YLA SMILES "OpenEye OEToolkits" 1.7.6 "C#CCOC(=O)NCCCCC(C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -YLA acedrg 243 "dictionary generator" -YLA acedrg_database 11 "data source" -YLA rdkit 2017.03.2 "Chemoinformatics tool" -YLA refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YLA acedrg 326 "dictionary generator" +YLA acedrg_database 12 "data source" +YLA rdkit 2023.03.3 "Chemoinformatics tool" +YLA servalcat 0.4.120 'optimization tool' diff --git a/y/YM7.cif b/y/YM7.cif index 38b0d6b99..1b54952c6 100644 --- a/y/YM7.cif +++ b/y/YM7.cif @@ -7,113 +7,160 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -YM7 YM7 5-({6-[(piperidin-4-ylmethyl)amino]pyrimidin-4-yl}amino)pyrazine-2-carbonitrile NON-POLYMER 41 23 . +YM7 YM7 "5-({6-[(piperidin-4-ylmethyl)amino]pyrimidin-4-yl}amino)pyrazine-2-carbonitrile" NON-POLYMER 41 23 . data_comp_YM7 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YM7 CAI C CH2 0 9.934 10.277 0.844 -YM7 CAG C CH2 0 10.899 10.295 1.989 -YM7 NAP N NT1 0 11.882 9.212 1.848 -YM7 CAH C CH2 0 11.237 7.892 1.817 -YM7 CAJ C CH2 0 10.280 7.803 0.668 -YM7 CAW C CH1 0 9.240 8.923 0.692 -YM7 CAK C CH2 0 8.360 8.894 -0.554 -YM7 NAQ N NH1 0 7.577 7.672 -0.681 -YM7 C6 C CR6 0 6.551 7.316 0.145 -YM7 C5 C CR16 0 6.047 6.007 0.143 -YM7 N1 N NRD6 0 6.029 8.263 0.955 -YM7 C2 C CR16 0 5.029 7.878 1.744 -YM7 N3 N NRD6 0 4.476 6.670 1.828 -YM7 C4 C CR6 0 4.991 5.724 1.020 -YM7 NAR N NH1 0 4.421 4.456 1.093 -YM7 CAT C CR6 0 5.011 3.215 0.965 -YM7 CAE C CR16 0 4.344 2.170 0.291 -YM7 NAN N NRD6 0 4.909 0.962 0.164 -YM7 CAS C CR6 0 6.119 0.778 0.694 -YM7 CAB C CSP 0 6.690 -0.545 0.531 -YM7 NAA N NSP 0 7.130 -1.593 0.364 -YM7 CAD C CR16 0 6.775 1.801 1.356 -YM7 NAO N NRD6 0 6.223 3.014 1.492 -YM7 HAI1 H H 0 9.265 10.966 0.985 -YM7 HAI2 H H 0 10.410 10.487 0.026 -YM7 HAG1 H H 0 11.364 11.147 2.015 -YM7 HAG2 H H 0 10.419 10.183 2.826 -YM7 HAP H H 0 12.324 9.329 1.084 -YM7 HAH1 H H 0 10.762 7.749 2.652 -YM7 HAH2 H H 0 11.919 7.206 1.732 -YM7 HAJ1 H H 0 9.828 6.945 0.700 -YM7 HAJ2 H H 0 10.779 7.846 -0.163 -YM7 HAW H H 0 8.669 8.788 1.483 -YM7 HAK1 H H 0 8.934 8.982 -1.345 -YM7 HAK2 H H 0 7.754 9.665 -0.534 -YM7 HAQ H H 0 7.780 7.124 -1.340 -YM7 H5 H H 0 6.405 5.347 -0.421 -YM7 H2 H H 0 4.667 8.542 2.313 -YM7 HAR H H 0 3.561 4.438 1.238 -YM7 HAE H H 0 3.491 2.317 -0.077 -YM7 HAD H H 0 7.629 1.648 1.723 +YM7 CAI CAI C CH2 0 9.999 10.432 0.983 +YM7 CAG CAG C CH2 0 11.028 10.478 2.109 +YM7 NAP NAP N N31 0 12.080 9.463 1.906 +YM7 CAH CAH C CH2 0 11.560 8.086 1.794 +YM7 CAJ CAJ C CH2 0 10.544 7.979 0.661 +YM7 CAW CAW C CH1 0 9.424 9.025 0.771 +YM7 CAK CAK C CH2 0 8.439 8.972 -0.414 +YM7 NAQ NAQ N NH1 0 7.715 7.701 -0.481 +YM7 C6 C6 C CR6 0 6.584 7.380 0.212 +YM7 C5 C5 C CR16 0 6.189 6.034 0.244 +YM7 N1 N1 N N20 0 5.847 8.321 0.816 +YM7 C2 C2 C CR16 0 4.761 7.898 1.451 +YM7 N3 N3 N N20 0 4.307 6.654 1.554 +YM7 C4 C4 C CR6 0 5.021 5.704 0.934 +YM7 NAR NAR N NH1 0 4.520 4.398 1.080 +YM7 CAT CAT C CR6 0 5.020 3.126 0.854 +YM7 CAE CAE C CR16 0 4.181 1.999 0.958 +YM7 NAN NAN N N20 0 4.641 0.767 0.761 +YM7 CAS CAS C CR6 0 5.946 0.646 0.483 +YM7 CAB CAB C CSP 0 6.448 -0.699 0.273 +YM7 NAA NAA N NSP 0 6.846 -1.757 0.106 +YM7 CAD CAD C CR16 0 6.788 1.739 0.397 +YM7 NAO NAO N N20 0 6.321 2.970 0.598 +YM7 HAI1 HAI1 H H 0 10.424 10.742 0.153 +YM7 HAI2 HAI2 H H 0 9.269 11.054 1.195 +YM7 HAG1 HAG1 H H 0 10.585 10.324 2.972 +YM7 HAG2 HAG2 H H 0 11.444 11.368 2.134 +YM7 HAP HAP H H 0 12.633 9.495 2.596 +YM7 HAH1 HAH1 H H 0 11.141 7.823 2.643 +YM7 HAH2 HAH2 H H 0 12.308 7.475 1.621 +YM7 HAJ1 HAJ1 H H 0 10.152 7.078 0.673 +YM7 HAJ2 HAJ2 H H 0 11.013 8.088 -0.195 +YM7 HAW HAW H H 0 8.906 8.803 1.581 +YM7 HAK1 HAK1 H H 0 8.935 9.099 -1.251 +YM7 HAK2 HAK2 H H 0 7.793 9.706 -0.334 +YM7 HAQ HAQ H H 0 8.050 7.105 -1.034 +YM7 H5 H5 H H 0 6.702 5.376 -0.187 +YM7 H2 H2 H H 0 4.248 8.563 1.883 +YM7 HAR HAR H H 0 3.689 4.415 1.389 +YM7 HAE HAE H H 0 3.271 2.123 1.150 +YM7 HAD HAD H H 0 7.703 1.617 0.200 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YM7 CAI C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<4>,3|H<1>} +YM7 CAG C[6](C[6]C[6]HH)(N[6]C[6]H)(H)2{2|C<4>,3|H<1>} +YM7 NAP N[6](C[6]C[6]HH)2(H){1|C<4>,4|H<1>} +YM7 CAH C[6](C[6]C[6]HH)(N[6]C[6]H)(H)2{2|C<4>,3|H<1>} +YM7 CAJ C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<4>,3|H<1>} +YM7 CAW C[6](C[6]C[6]HH)2(CHHN)(H){1|N<3>,4|H<1>} +YM7 CAK C(C[6]C[6]2H)(NC[6a]H)(H)2 +YM7 NAQ N(C[6a]C[6a]N[6a])(CC[6]HH)(H) +YM7 C6 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NCH){1|H<1>,1|N<2>,1|N<3>} +YM7 C5 C[6a](C[6a]N[6a]N)2(H){1|C<3>} +YM7 N1 N[6a](C[6a]C[6a]N)(C[6a]N[6a]H){1|C<3>,1|H<1>} +YM7 C2 C[6a](N[6a]C[6a])2(H){1|C<3>,2|N<3>} +YM7 N3 N[6a](C[6a]C[6a]N)(C[6a]N[6a]H){1|C<3>,1|H<1>} +YM7 C4 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[6a]H){1|H<1>,1|N<2>,1|N<3>} +YM7 NAR N(C[6a]C[6a]N[6a])2(H) +YM7 CAT C[6a](C[6a]N[6a]H)(N[6a]C[6a])(NC[6a]H){1|C<3>,1|H<1>} +YM7 CAE C[6a](C[6a]N[6a]N)(N[6a]C[6a])(H){1|C<2>,1|C<3>} +YM7 NAN N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|H<1>,1|N<2>,1|N<3>} +YM7 CAS C[6a](C[6a]N[6a]H)(N[6a]C[6a])(CN){1|C<3>,1|H<1>} +YM7 CAB C(C[6a]C[6a]N[6a])(N) +YM7 NAA N(CC[6a]) +YM7 CAD C[6a](C[6a]N[6a]C)(N[6a]C[6a])(H){1|C<3>,1|N<3>} +YM7 NAO N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<2>,1|H<1>,1|N<2>} +YM7 HAI1 H(C[6]C[6]2H) +YM7 HAI2 H(C[6]C[6]2H) +YM7 HAG1 H(C[6]C[6]N[6]H) +YM7 HAG2 H(C[6]C[6]N[6]H) +YM7 HAP H(N[6]C[6]2) +YM7 HAH1 H(C[6]C[6]N[6]H) +YM7 HAH2 H(C[6]C[6]N[6]H) +YM7 HAJ1 H(C[6]C[6]2H) +YM7 HAJ2 H(C[6]C[6]2H) +YM7 HAW H(C[6]C[6]2C) +YM7 HAK1 H(CC[6]HN) +YM7 HAK2 H(CC[6]HN) +YM7 HAQ H(NC[6a]C) +YM7 H5 H(C[6a]C[6a]2) +YM7 H2 H(C[6a]N[6a]2) +YM7 HAR H(NC[6a]2) +YM7 HAE H(C[6a]C[6a]N[6a]) +YM7 HAD H(C[6a]C[6a]N[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YM7 CAI CAG SINGLE n 1.493 0.0174 1.493 0.0174 -YM7 CAI CAW SINGLE n 1.527 0.0100 1.527 0.0100 -YM7 CAG NAP SINGLE n 1.467 0.0100 1.467 0.0100 -YM7 NAP CAH SINGLE n 1.467 0.0100 1.467 0.0100 -YM7 CAH CAJ SINGLE n 1.493 0.0174 1.493 0.0174 -YM7 CAJ CAW SINGLE n 1.527 0.0100 1.527 0.0100 -YM7 CAW CAK SINGLE n 1.525 0.0100 1.525 0.0100 -YM7 CAK NAQ SINGLE n 1.454 0.0100 1.454 0.0100 -YM7 NAQ C6 SINGLE n 1.354 0.0153 1.354 0.0153 -YM7 C6 C5 DOUBLE y 1.395 0.0125 1.395 0.0125 -YM7 C6 N1 SINGLE y 1.346 0.0100 1.346 0.0100 -YM7 C5 C4 SINGLE y 1.396 0.0100 1.396 0.0100 -YM7 N1 C2 DOUBLE y 1.328 0.0100 1.328 0.0100 -YM7 C2 N3 SINGLE y 1.328 0.0100 1.328 0.0100 -YM7 N3 C4 DOUBLE y 1.341 0.0112 1.341 0.0112 -YM7 C4 NAR SINGLE n 1.389 0.0123 1.389 0.0123 -YM7 NAR CAT SINGLE n 1.378 0.0100 1.378 0.0100 -YM7 CAT CAE DOUBLE y 1.408 0.0100 1.408 0.0100 -YM7 CAT NAO SINGLE y 1.333 0.0100 1.333 0.0100 -YM7 CAE NAN SINGLE y 1.334 0.0134 1.334 0.0134 -YM7 NAN CAS DOUBLE y 1.324 0.0159 1.324 0.0159 -YM7 CAS CAB SINGLE n 1.450 0.0100 1.450 0.0100 -YM7 CAS CAD SINGLE y 1.379 0.0115 1.379 0.0115 -YM7 CAB NAA TRIPLE n 1.149 0.0200 1.149 0.0200 -YM7 CAD NAO DOUBLE y 1.334 0.0106 1.334 0.0106 -YM7 CAI HAI1 SINGLE n 1.089 0.0100 0.970 0.0100 -YM7 CAI HAI2 SINGLE n 1.089 0.0100 0.970 0.0100 -YM7 CAG HAG1 SINGLE n 1.089 0.0100 0.971 0.0100 -YM7 CAG HAG2 SINGLE n 1.089 0.0100 0.971 0.0100 -YM7 NAP HAP SINGLE n 1.036 0.0160 0.890 0.0200 -YM7 CAH HAH1 SINGLE n 1.089 0.0100 0.971 0.0100 -YM7 CAH HAH2 SINGLE n 1.089 0.0100 0.971 0.0100 -YM7 CAJ HAJ1 SINGLE n 1.089 0.0100 0.970 0.0100 -YM7 CAJ HAJ2 SINGLE n 1.089 0.0100 0.970 0.0100 -YM7 CAW HAW SINGLE n 1.089 0.0100 0.986 0.0200 -YM7 CAK HAK1 SINGLE n 1.089 0.0100 0.981 0.0200 -YM7 CAK HAK2 SINGLE n 1.089 0.0100 0.981 0.0200 -YM7 NAQ HAQ SINGLE n 1.016 0.0100 0.880 0.0200 -YM7 C5 H5 SINGLE n 1.082 0.0130 0.939 0.0101 -YM7 C2 H2 SINGLE n 1.082 0.0130 0.946 0.0100 -YM7 NAR HAR SINGLE n 1.016 0.0100 0.872 0.0200 -YM7 CAE HAE SINGLE n 1.082 0.0130 0.940 0.0115 -YM7 CAD HAD SINGLE n 1.082 0.0130 0.942 0.0200 +YM7 CAI CAG SINGLE n 1.509 0.0173 1.509 0.0173 +YM7 CAI CAW SINGLE n 1.520 0.0135 1.520 0.0135 +YM7 CAG NAP SINGLE n 1.468 0.0100 1.468 0.0100 +YM7 NAP CAH SINGLE n 1.468 0.0100 1.468 0.0100 +YM7 CAH CAJ SINGLE n 1.509 0.0173 1.509 0.0173 +YM7 CAJ CAW SINGLE n 1.520 0.0135 1.520 0.0135 +YM7 CAW CAK SINGLE n 1.525 0.0157 1.525 0.0157 +YM7 CAK NAQ SINGLE n 1.454 0.0162 1.454 0.0162 +YM7 NAQ C6 SINGLE n 1.358 0.0100 1.358 0.0100 +YM7 C6 C5 DOUBLE y 1.401 0.0100 1.401 0.0100 +YM7 C6 N1 SINGLE y 1.336 0.0118 1.336 0.0118 +YM7 C5 C4 SINGLE y 1.391 0.0135 1.391 0.0135 +YM7 N1 C2 DOUBLE y 1.329 0.0110 1.329 0.0110 +YM7 C2 N3 SINGLE y 1.329 0.0110 1.329 0.0110 +YM7 N3 C4 DOUBLE y 1.339 0.0100 1.339 0.0100 +YM7 C4 NAR SINGLE n 1.387 0.0159 1.387 0.0159 +YM7 NAR CAT SINGLE n 1.378 0.0100 1.378 0.0100 +YM7 CAT CAE DOUBLE y 1.405 0.0100 1.405 0.0100 +YM7 CAT NAO SINGLE y 1.333 0.0100 1.333 0.0100 +YM7 CAE NAN SINGLE y 1.328 0.0100 1.328 0.0100 +YM7 NAN CAS DOUBLE y 1.341 0.0100 1.341 0.0100 +YM7 CAS CAB SINGLE n 1.451 0.0100 1.451 0.0100 +YM7 CAS CAD SINGLE y 1.385 0.0100 1.385 0.0100 +YM7 CAB NAA TRIPLE n 1.143 0.0100 1.143 0.0100 +YM7 CAD NAO DOUBLE y 1.334 0.0106 1.334 0.0106 +YM7 CAI HAI1 SINGLE n 1.092 0.0100 0.982 0.0100 +YM7 CAI HAI2 SINGLE n 1.092 0.0100 0.982 0.0100 +YM7 CAG HAG1 SINGLE n 1.092 0.0100 0.982 0.0100 +YM7 CAG HAG2 SINGLE n 1.092 0.0100 0.982 0.0100 +YM7 NAP HAP SINGLE n 1.018 0.0520 0.884 0.0200 +YM7 CAH HAH1 SINGLE n 1.092 0.0100 0.982 0.0100 +YM7 CAH HAH2 SINGLE n 1.092 0.0100 0.982 0.0100 +YM7 CAJ HAJ1 SINGLE n 1.092 0.0100 0.982 0.0100 +YM7 CAJ HAJ2 SINGLE n 1.092 0.0100 0.982 0.0100 +YM7 CAW HAW SINGLE n 1.092 0.0100 0.986 0.0159 +YM7 CAK HAK1 SINGLE n 1.092 0.0100 0.980 0.0183 +YM7 CAK HAK2 SINGLE n 1.092 0.0100 0.980 0.0183 +YM7 NAQ HAQ SINGLE n 1.013 0.0120 0.877 0.0200 +YM7 C5 H5 SINGLE n 1.085 0.0150 0.941 0.0153 +YM7 C2 H2 SINGLE n 1.085 0.0150 0.945 0.0100 +YM7 NAR HAR SINGLE n 1.013 0.0120 0.883 0.0200 +YM7 CAE HAE SINGLE n 1.085 0.0150 0.938 0.0150 +YM7 CAD HAD SINGLE n 1.085 0.0150 0.944 0.0200 loop_ _chem_comp_angle.comp_id @@ -122,80 +169,80 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YM7 CAG CAI CAW 112.062 1.50 -YM7 CAG CAI HAI1 108.959 1.50 -YM7 CAG CAI HAI2 108.959 1.50 -YM7 CAW CAI HAI1 109.229 1.50 -YM7 CAW CAI HAI2 109.229 1.50 -YM7 HAI1 CAI HAI2 107.890 1.50 -YM7 CAI CAG NAP 110.029 1.50 -YM7 CAI CAG HAG1 109.651 1.50 -YM7 CAI CAG HAG2 109.651 1.50 -YM7 NAP CAG HAG1 109.046 1.50 -YM7 NAP CAG HAG2 109.046 1.50 -YM7 HAG1 CAG HAG2 108.210 1.50 -YM7 CAG NAP CAH 111.207 1.50 -YM7 CAG NAP HAP 108.409 1.90 -YM7 CAH NAP HAP 108.409 1.90 -YM7 NAP CAH CAJ 110.029 1.50 -YM7 NAP CAH HAH1 109.046 1.50 -YM7 NAP CAH HAH2 109.046 1.50 -YM7 CAJ CAH HAH1 109.651 1.50 -YM7 CAJ CAH HAH2 109.651 1.50 -YM7 HAH1 CAH HAH2 108.210 1.50 -YM7 CAH CAJ CAW 112.062 1.50 -YM7 CAH CAJ HAJ1 108.959 1.50 -YM7 CAH CAJ HAJ2 108.959 1.50 -YM7 CAW CAJ HAJ1 109.229 1.50 -YM7 CAW CAJ HAJ2 109.229 1.50 -YM7 HAJ1 CAJ HAJ2 107.890 1.50 -YM7 CAI CAW CAJ 109.460 1.50 -YM7 CAI CAW CAK 111.055 1.50 -YM7 CAI CAW HAW 107.583 1.50 -YM7 CAJ CAW CAK 111.055 1.50 -YM7 CAJ CAW HAW 107.583 1.50 -YM7 CAK CAW HAW 108.010 1.50 -YM7 CAW CAK NAQ 112.102 2.36 -YM7 CAW CAK HAK1 109.001 1.50 -YM7 CAW CAK HAK2 109.001 1.50 -YM7 NAQ CAK HAK1 109.052 1.50 -YM7 NAQ CAK HAK2 109.052 1.50 -YM7 HAK1 CAK HAK2 108.244 1.51 -YM7 CAK NAQ C6 122.087 2.30 -YM7 CAK NAQ HAQ 119.340 1.91 -YM7 C6 NAQ HAQ 118.573 1.50 -YM7 NAQ C6 C5 121.700 1.71 -YM7 NAQ C6 N1 116.916 1.87 -YM7 C5 C6 N1 121.384 1.50 -YM7 C6 C5 C4 116.905 1.50 -YM7 C6 C5 H5 121.548 1.50 -YM7 C4 C5 H5 121.548 1.50 -YM7 C6 N1 C2 116.154 1.50 -YM7 N1 C2 N3 128.018 1.50 -YM7 N1 C2 H2 115.991 1.50 -YM7 N3 C2 H2 115.991 1.50 -YM7 C2 N3 C4 116.154 1.50 -YM7 C5 C4 N3 121.384 1.50 -YM7 C5 C4 NAR 120.968 2.89 -YM7 N3 C4 NAR 117.648 2.42 -YM7 C4 NAR CAT 128.105 3.00 -YM7 C4 NAR HAR 115.976 1.76 -YM7 CAT NAR HAR 115.919 2.28 -YM7 NAR CAT CAE 121.016 3.00 -YM7 NAR CAT NAO 118.182 2.42 -YM7 CAE CAT NAO 120.803 1.50 -YM7 CAT CAE NAN 121.142 1.50 -YM7 CAT CAE HAE 119.841 1.50 -YM7 NAN CAE HAE 119.017 1.50 -YM7 CAE NAN CAS 117.909 1.50 -YM7 NAN CAS CAB 115.960 1.50 -YM7 NAN CAS CAD 121.374 1.50 -YM7 CAB CAS CAD 122.666 1.50 -YM7 CAS CAB NAA 177.968 1.50 -YM7 CAS CAD NAO 121.347 1.50 -YM7 CAS CAD HAD 119.816 1.50 -YM7 NAO CAD HAD 118.837 1.50 -YM7 CAT NAO CAD 117.425 1.50 +YM7 CAG CAI CAW 111.906 1.50 +YM7 CAG CAI HAI1 109.180 1.50 +YM7 CAG CAI HAI2 109.180 1.50 +YM7 CAW CAI HAI1 109.579 1.50 +YM7 CAW CAI HAI2 109.579 1.50 +YM7 HAI1 CAI HAI2 107.941 1.50 +YM7 CAI CAG NAP 110.027 1.50 +YM7 CAI CAG HAG1 109.656 1.50 +YM7 CAI CAG HAG2 109.656 1.50 +YM7 NAP CAG HAG1 109.208 1.50 +YM7 NAP CAG HAG2 109.208 1.50 +YM7 HAG1 CAG HAG2 108.333 1.56 +YM7 CAG NAP CAH 111.183 1.50 +YM7 CAG NAP HAP 108.616 3.00 +YM7 CAH NAP HAP 108.616 3.00 +YM7 NAP CAH CAJ 110.027 1.50 +YM7 NAP CAH HAH1 109.208 1.50 +YM7 NAP CAH HAH2 109.208 1.50 +YM7 CAJ CAH HAH1 109.656 1.50 +YM7 CAJ CAH HAH2 109.656 1.50 +YM7 HAH1 CAH HAH2 108.333 1.56 +YM7 CAH CAJ CAW 111.906 1.50 +YM7 CAH CAJ HAJ1 109.180 1.50 +YM7 CAH CAJ HAJ2 109.180 1.50 +YM7 CAW CAJ HAJ1 109.579 1.50 +YM7 CAW CAJ HAJ2 109.579 1.50 +YM7 HAJ1 CAJ HAJ2 107.941 1.50 +YM7 CAI CAW CAJ 111.700 3.00 +YM7 CAI CAW CAK 111.204 2.78 +YM7 CAI CAW HAW 109.803 3.00 +YM7 CAJ CAW CAK 111.204 2.78 +YM7 CAJ CAW HAW 109.803 3.00 +YM7 CAK CAW HAW 107.864 1.50 +YM7 CAW CAK NAQ 112.240 3.00 +YM7 CAW CAK HAK1 109.139 1.50 +YM7 CAW CAK HAK2 109.139 1.50 +YM7 NAQ CAK HAK1 109.025 1.50 +YM7 NAQ CAK HAK2 109.025 1.50 +YM7 HAK1 CAK HAK2 108.094 1.52 +YM7 CAK NAQ C6 124.004 1.50 +YM7 CAK NAQ HAQ 118.323 3.00 +YM7 C6 NAQ HAQ 117.673 3.00 +YM7 NAQ C6 C5 121.464 3.00 +YM7 NAQ C6 N1 117.295 3.00 +YM7 C5 C6 N1 121.241 1.50 +YM7 C6 C5 C4 117.268 1.50 +YM7 C6 C5 H5 121.366 1.50 +YM7 C4 C5 H5 121.366 1.50 +YM7 C6 N1 C2 116.116 1.50 +YM7 N1 C2 N3 128.018 1.50 +YM7 N1 C2 H2 115.991 2.55 +YM7 N3 C2 H2 115.991 2.55 +YM7 C2 N3 C4 116.116 1.50 +YM7 C5 C4 N3 121.241 1.50 +YM7 C5 C4 NAR 121.142 3.00 +YM7 N3 C4 NAR 117.617 3.00 +YM7 C4 NAR CAT 128.977 3.00 +YM7 C4 NAR HAR 115.583 3.00 +YM7 CAT NAR HAR 115.440 1.50 +YM7 NAR CAT CAE 121.912 3.00 +YM7 NAR CAT NAO 117.414 3.00 +YM7 CAE CAT NAO 120.674 1.50 +YM7 CAT CAE NAN 120.907 1.50 +YM7 CAT CAE HAE 119.366 1.50 +YM7 NAN CAE HAE 119.727 1.50 +YM7 CAE NAN CAS 116.703 2.25 +YM7 NAN CAS CAB 116.422 1.50 +YM7 NAN CAS CAD 123.004 1.50 +YM7 CAB CAS CAD 120.573 1.50 +YM7 CAS CAB NAA 180.000 3.00 +YM7 CAS CAD NAO 121.178 1.50 +YM7 CAS CAD HAD 119.766 1.50 +YM7 NAO CAD HAD 119.055 1.50 +YM7 CAT NAO CAD 117.533 2.11 loop_ _chem_comp_tor.comp_id @@ -207,30 +254,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -YM7 sp3_sp3_1 NAP CAG CAI CAW 60.000 10.0 3 -YM7 sp3_sp3_42 CAG CAI CAW CAK 60.000 10.0 3 -YM7 const_13 N3 C2 N1 C6 0.000 10.0 2 -YM7 const_11 N1 C2 N3 C4 0.000 10.0 2 -YM7 const_10 NAR C4 N3 C2 180.000 10.0 2 -YM7 sp2_sp2_5 C5 C4 NAR CAT 180.000 5.0 2 -YM7 sp2_sp2_9 CAE CAT NAR C4 180.000 5.0 2 -YM7 const_16 NAN CAE CAT NAR 180.000 10.0 2 -YM7 const_32 NAR CAT NAO CAD 180.000 10.0 2 -YM7 const_19 CAT CAE NAN CAS 0.000 10.0 2 -YM7 const_22 CAB CAS NAN CAE 180.000 10.0 2 -YM7 other_tor_1 NAA CAB CAS NAN 90.000 10.0 1 -YM7 const_24 NAO CAD CAS CAB 180.000 10.0 2 -YM7 sp3_sp3_10 CAI CAG NAP CAH -60.000 10.0 3 -YM7 const_27 CAS CAD NAO CAT 0.000 10.0 2 -YM7 sp3_sp3_16 CAJ CAH NAP CAG 60.000 10.0 3 -YM7 sp3_sp3_22 NAP CAH CAJ CAW -60.000 10.0 3 -YM7 sp3_sp3_32 CAH CAJ CAW CAK 180.000 10.0 3 -YM7 sp3_sp3_50 NAQ CAK CAW CAI -60.000 10.0 3 -YM7 sp2_sp3_2 C6 NAQ CAK CAW 120.000 10.0 6 -YM7 sp2_sp2_1 C5 C6 NAQ CAK 180.000 5.0 2 -YM7 const_30 NAQ C6 N1 C2 180.000 10.0 2 -YM7 const_sp2_sp2_2 C4 C5 C6 NAQ 180.000 5.0 2 -YM7 const_sp2_sp2_7 NAR C4 C5 C6 180.000 5.0 2 +YM7 sp3_sp3_1 NAP CAG CAI CAW 60.000 10.0 3 +YM7 sp3_sp3_2 CAG CAI CAW CAK 60.000 10.0 3 +YM7 const_0 N3 C2 N1 C6 0.000 0.0 1 +YM7 const_1 N1 C2 N3 C4 0.000 0.0 1 +YM7 const_2 NAR C4 N3 C2 180.000 0.0 1 +YM7 sp2_sp2_1 C5 C4 NAR CAT 180.000 5.0 2 +YM7 sp2_sp2_2 CAE CAT NAR C4 180.000 5.0 2 +YM7 const_3 NAN CAE CAT NAR 180.000 0.0 1 +YM7 const_4 NAR CAT NAO CAD 180.000 0.0 1 +YM7 const_5 CAT CAE NAN CAS 0.000 0.0 1 +YM7 const_6 CAB CAS NAN CAE 180.000 0.0 1 +YM7 const_7 NAO CAD CAS CAB 180.000 0.0 1 +YM7 sp3_sp3_3 CAI CAG NAP CAH -60.000 10.0 3 +YM7 const_8 CAS CAD NAO CAT 0.000 0.0 1 +YM7 sp3_sp3_4 CAJ CAH NAP CAG 60.000 10.0 3 +YM7 sp3_sp3_5 NAP CAH CAJ CAW -60.000 10.0 3 +YM7 sp3_sp3_6 CAH CAJ CAW CAK 180.000 10.0 3 +YM7 sp3_sp3_7 NAQ CAK CAW CAI -60.000 10.0 3 +YM7 sp2_sp3_1 C6 NAQ CAK CAW 120.000 20.0 6 +YM7 sp2_sp2_3 C5 C6 NAQ CAK 180.000 5.0 2 +YM7 const_9 NAQ C6 N1 C2 180.000 0.0 1 +YM7 const_10 C4 C5 C6 NAQ 180.000 0.0 1 +YM7 const_11 NAR C4 C5 C6 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -248,14 +294,14 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -YM7 plan-1 C2 0.020 -YM7 plan-1 C4 0.020 -YM7 plan-1 C5 0.020 -YM7 plan-1 C6 0.020 -YM7 plan-1 H2 0.020 -YM7 plan-1 H5 0.020 -YM7 plan-1 N1 0.020 -YM7 plan-1 N3 0.020 +YM7 plan-1 C2 0.020 +YM7 plan-1 C4 0.020 +YM7 plan-1 C5 0.020 +YM7 plan-1 C6 0.020 +YM7 plan-1 H2 0.020 +YM7 plan-1 H5 0.020 +YM7 plan-1 N1 0.020 +YM7 plan-1 N3 0.020 YM7 plan-1 NAQ 0.020 YM7 plan-1 NAR 0.020 YM7 plan-2 CAB 0.020 @@ -268,35 +314,59 @@ YM7 plan-2 HAE 0.020 YM7 plan-2 NAN 0.020 YM7 plan-2 NAO 0.020 YM7 plan-2 NAR 0.020 -YM7 plan-3 C6 0.020 +YM7 plan-3 C6 0.020 YM7 plan-3 CAK 0.020 YM7 plan-3 HAQ 0.020 YM7 plan-3 NAQ 0.020 -YM7 plan-4 C4 0.020 +YM7 plan-4 C4 0.020 YM7 plan-4 CAT 0.020 YM7 plan-4 HAR 0.020 YM7 plan-4 NAR 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +YM7 ring-1 CAI NO +YM7 ring-1 CAG NO +YM7 ring-1 NAP NO +YM7 ring-1 CAH NO +YM7 ring-1 CAJ NO +YM7 ring-1 CAW NO +YM7 ring-2 C6 YES +YM7 ring-2 C5 YES +YM7 ring-2 N1 YES +YM7 ring-2 C2 YES +YM7 ring-2 N3 YES +YM7 ring-2 C4 YES +YM7 ring-3 CAT YES +YM7 ring-3 CAE YES +YM7 ring-3 NAN YES +YM7 ring-3 CAS YES +YM7 ring-3 CAD YES +YM7 ring-3 NAO YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -YM7 SMILES ACDLabs 12.01 N#Cc1ncc(nc1)Nc3ncnc(NCC2CCNCC2)c3 -YM7 InChI InChI 1.03 InChI=1S/C15H18N8/c16-6-12-8-20-15(9-18-12)23-14-5-13(21-10-22-14)19-7-11-1-3-17-4-2-11/h5,8-11,17H,1-4,7H2,(H2,19,20,21,22,23) -YM7 InChIKey InChI 1.03 LNWARQATROLGJR-UHFFFAOYSA-N -YM7 SMILES_CANONICAL CACTVS 3.385 N#Cc1cnc(Nc2cc(NCC3CCNCC3)ncn2)cn1 -YM7 SMILES CACTVS 3.385 N#Cc1cnc(Nc2cc(NCC3CCNCC3)ncn2)cn1 -YM7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1c(ncnc1Nc2cnc(cn2)C#N)NCC3CCNCC3 -YM7 SMILES "OpenEye OEToolkits" 1.9.2 c1c(ncnc1Nc2cnc(cn2)C#N)NCC3CCNCC3 +YM7 SMILES ACDLabs 12.01 "N#Cc1ncc(nc1)Nc3ncnc(NCC2CCNCC2)c3" +YM7 InChI InChI 1.03 "InChI=1S/C15H18N8/c16-6-12-8-20-15(9-18-12)23-14-5-13(21-10-22-14)19-7-11-1-3-17-4-2-11/h5,8-11,17H,1-4,7H2,(H2,19,20,21,22,23)" +YM7 InChIKey InChI 1.03 LNWARQATROLGJR-UHFFFAOYSA-N +YM7 SMILES_CANONICAL CACTVS 3.385 "N#Cc1cnc(Nc2cc(NCC3CCNCC3)ncn2)cn1" +YM7 SMILES CACTVS 3.385 "N#Cc1cnc(Nc2cc(NCC3CCNCC3)ncn2)cn1" +YM7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1c(ncnc1Nc2cnc(cn2)C#N)NCC3CCNCC3" +YM7 SMILES "OpenEye OEToolkits" 1.9.2 "c1c(ncnc1Nc2cnc(cn2)C#N)NCC3CCNCC3" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -YM7 acedrg 243 "dictionary generator" -YM7 acedrg_database 11 "data source" -YM7 rdkit 2017.03.2 "Chemoinformatics tool" -YM7 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YM7 acedrg 326 "dictionary generator" +YM7 acedrg_database 12 "data source" +YM7 rdkit 2023.03.3 "Chemoinformatics tool" +YM7 servalcat 0.4.120 'optimization tool' diff --git a/y/YM8.cif b/y/YM8.cif index 3db4ee7f4..abafffc00 100644 --- a/y/YM8.cif +++ b/y/YM8.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,123 +7,176 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -YM8 YM8 (R)-5-(8-CHLOROISOQUINOLIN-3-YLAMINO)-3-(1-(DIMETHYLAMINO)PROPAN-2-YLOXY)PYRAZINE-2-CARBONITRILE NON-POLYMER 46 27 . -# +YM8 YM8 "(R)-5-(8-CHLOROISOQUINOLIN-3-YLAMINO)-3-(1-(DIMETHYLAMINO)PROPAN-2-YLOXY)PYRAZINE-2-CARBONITRILE" NON-POLYMER 46 27 . + data_comp_YM8 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YM8 CAA C CH3 0 14.681 -3.756 10.916 -YM8 CAB C CH3 0 14.694 -4.066 15.836 -YM8 CAC C CH3 0 16.424 -2.681 14.898 -YM8 NAD N NSP 0 10.120 -1.554 13.885 -YM8 CL CL CL 0 20.384 -0.315 6.829 -YM8 CAF C CSP 0 10.868 -1.103 13.137 -YM8 CAG C CR16 0 20.336 -0.363 10.827 -YM8 CAH C CR16 0 20.738 -0.446 9.463 -YM8 CAI C CR16 0 19.052 -0.037 11.154 -YM8 CAJ C CR16 0 12.411 1.222 10.817 -YM8 CAK C CR16 0 17.488 0.418 7.783 -YM8 CAL C CR16 0 16.752 0.572 10.429 -YM8 CAM C CH2 0 14.941 -3.946 13.422 -YM8 NAN N NRD6 0 11.538 0.669 11.670 -YM8 NAO N NRD6 0 16.240 0.736 8.083 -YM8 NAP N NRD6 0 13.926 -0.616 11.018 -YM8 NAQ N NH1 0 14.522 1.153 9.609 -YM8 OAR O O2 0 13.372 -2.406 12.438 -YM8 CAS C CR6 0 19.835 -0.198 8.470 -YM8 CAT C CR6 0 11.832 -0.531 12.218 -YM8 CAU C CR6 0 13.623 0.579 10.486 -YM8 CAV C CR6 0 15.853 0.818 9.369 -YM8 CAW C CR6 0 13.094 -1.204 11.878 -YM8 CAX C CR66 0 18.094 0.226 10.142 -YM8 CAY C CR66 0 18.485 0.146 8.775 -YM8 CAZ C CH1 0 14.679 -3.018 12.238 -YM8 NBA N NT 0 15.075 -3.230 14.689 -YM8 HAA H H 0 13.797 -3.708 10.510 -YM8 HAAA H H 0 14.920 -4.690 11.057 -YM8 HAAB H H 0 15.331 -3.345 10.318 -YM8 HAB H H 0 15.220 -4.889 15.829 -YM8 HABA H H 0 13.745 -4.287 15.779 -YM8 HABB H H 0 14.863 -3.580 16.667 -YM8 HAC H H 0 16.774 -2.324 14.058 -YM8 HACA H H 0 17.021 -3.385 15.220 -YM8 HACB H H 0 16.383 -1.964 15.560 -YM8 HAG H H 0 20.965 -0.536 11.509 -YM8 HAH H H 0 21.632 -0.674 9.251 -YM8 HAI H H 0 18.797 0.015 12.061 -YM8 HAJ H H 0 12.207 2.056 10.435 -YM8 HAK H H 0 17.728 0.370 6.875 -YM8 HAL H H 0 16.468 0.628 11.327 -YM8 HAM H H 0 15.767 -4.457 13.252 -YM8 HAMA H H 0 14.197 -4.589 13.487 -YM8 HNAQ H H 0 14.215 1.820 9.137 -YM8 HAZ H H 0 15.383 -2.317 12.223 +YM8 CAA CAA C CH3 0 14.303 -4.056 11.025 +YM8 CAB CAB C CH3 0 14.218 -3.744 15.854 +YM8 CAC CAC C CH3 0 16.397 -2.850 15.121 +YM8 NAD NAD N NSP 0 10.150 -1.647 13.845 +YM8 CL CL CL CL 0 20.612 0.571 6.915 +YM8 CAF CAF C CSP 0 10.905 -1.183 13.122 +YM8 CAG CAG C CR16 0 20.302 -0.730 10.650 +YM8 CAH CAH C CR16 0 20.773 -0.376 9.374 +YM8 CAI CAI C CR16 0 19.000 -0.526 10.977 +YM8 CAJ CAJ C CR16 0 12.372 1.135 10.804 +YM8 CAK CAK C CR16 0 17.615 0.966 7.870 +YM8 CAL CAL C CR16 0 16.741 0.264 10.354 +YM8 CAM CAM C CH2 0 14.916 -3.996 13.493 +YM8 NAN NAN N N20 0 11.516 0.580 11.654 +YM8 NAO NAO N N20 0 16.354 1.164 8.191 +YM8 NAP NAP N N20 0 13.919 -0.647 11.071 +YM8 NAQ NAQ N NH1 0 14.538 1.080 9.629 +YM8 OAR OAR O O 0 13.355 -2.412 12.525 +YM8 CAS CAS C CR6 0 19.924 0.173 8.455 +YM8 CAT CAT C CR6 0 11.862 -0.596 12.210 +YM8 CAU CAU C CR6 0 13.616 0.542 10.535 +YM8 CAV CAV C CR6 0 15.899 0.848 9.415 +YM8 CAW CAW C CR6 0 13.098 -1.224 11.923 +YM8 CAX CAX C CR66 0 18.099 0.042 10.047 +YM8 CAY CAY C CR66 0 18.557 0.403 8.759 +YM8 CAZ CAZ C CH1 0 14.565 -3.183 12.246 +YM8 NBA NBA N N30 0 15.003 -3.165 14.748 +YM8 HAA HAA H H 0 14.075 -3.492 10.267 +YM8 HAAA HAAA H H 0 13.566 -4.663 11.207 +YM8 HAAB HAAB H H 0 15.101 -4.571 10.812 +YM8 HAB HAB H H 0 14.585 -4.615 16.106 +YM8 HABA HABA H H 0 13.288 -3.854 15.578 +YM8 HABB HABB H H 0 14.247 -3.148 16.627 +YM8 HAC HAC H H 0 16.851 -2.422 14.370 +YM8 HACA HACA H H 0 16.874 -3.670 15.360 +YM8 HACB HACB H H 0 16.405 -2.239 15.884 +YM8 HAG HAG H H 0 20.895 -1.112 11.285 +YM8 HAH HAH H H 0 21.682 -0.517 9.142 +YM8 HAI HAI H H 0 18.690 -0.766 11.836 +YM8 HAJ HAJ H H 0 12.163 1.960 10.410 +YM8 HAK HAK H H 0 17.896 1.213 7.010 +YM8 HAL HAL H H 0 16.425 0.039 11.210 +YM8 HAM HAM H H 0 15.778 -4.450 13.330 +YM8 HAMA HAMA H H 0 14.228 -4.697 13.601 +YM8 HNAQ HNAQ H H 0 14.204 1.691 9.081 +YM8 HAZ HAZ H H 0 15.318 -2.566 12.049 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YM8 CAA C(CCHO)(H)3 +YM8 CAB C(NCC)(H)3 +YM8 CAC C(NCC)(H)3 +YM8 NAD N(CC[6a]) +YM8 CL Cl(C[6a]C[6a,6a]C[6a]) +YM8 CAF C(C[6a]C[6a]N[6a])(N) +YM8 CAG C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|Cl<1>,2|C<3>} +YM8 CAH C[6a](C[6a]C[6a,6a]Cl)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +YM8 CAI C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +YM8 CAJ C[6a](C[6a]N[6a]N)(N[6a]C[6a])(H){1|C<2>,1|C<3>} +YM8 CAK C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(H){1|Cl<1>,1|N<3>,3|C<3>} +YM8 CAL C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]N)(H){1|H<1>,3|C<3>} +YM8 CAM C(CCHO)(NCC)(H)2 +YM8 NAN N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|N<2>,1|N<3>,1|O<2>} +YM8 NAO N[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N){1|H<1>,2|C<3>} +YM8 NAP N[6a](C[6a]C[6a]N)(C[6a]C[6a]O){1|C<2>,1|H<1>,1|N<2>} +YM8 NAQ N(C[6a]C[6a]N[6a])2(H) +YM8 OAR O(C[6a]C[6a]N[6a])(CCCH) +YM8 CAS C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(Cl){1|N<2>,2|C<3>,2|H<1>} +YM8 CAT C[6a](C[6a]N[6a]O)(N[6a]C[6a])(CN){1|C<3>,1|H<1>} +YM8 CAU C[6a](C[6a]N[6a]H)(N[6a]C[6a])(NC[6a]H){1|C<3>,1|O<2>} +YM8 CAV C[6a](C[6a]C[6a,6a]H)(N[6a]C[6a])(NC[6a]H){1|H<1>,2|C<3>} +YM8 CAW C[6a](C[6a]N[6a]C)(N[6a]C[6a])(OC){1|C<3>,1|N<3>} +YM8 CAX C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{1|Cl<1>,1|C<3>,1|N<2>,1|N<3>,2|H<1>} +YM8 CAY C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]Cl)(C[6a]N[6a]H){2|C<3>,3|H<1>} +YM8 CAZ C(OC[6a])(CHHN)(CH3)(H) +YM8 NBA N(CCHH)(CH3)2 +YM8 HAA H(CCHH) +YM8 HAAA H(CCHH) +YM8 HAAB H(CCHH) +YM8 HAB H(CHHN) +YM8 HABA H(CHHN) +YM8 HABB H(CHHN) +YM8 HAC H(CHHN) +YM8 HACA H(CHHN) +YM8 HACB H(CHHN) +YM8 HAG H(C[6a]C[6a]2) +YM8 HAH H(C[6a]C[6a]2) +YM8 HAI H(C[6a]C[6a,6a]C[6a]) +YM8 HAJ H(C[6a]C[6a]N[6a]) +YM8 HAK H(C[6a]C[6a,6a]N[6a]) +YM8 HAL H(C[6a]C[6a,6a]C[6a]) +YM8 HAM H(CCHN) +YM8 HAMA H(CCHN) +YM8 HNAQ H(NC[6a]2) +YM8 HAZ H(CCCO) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YM8 CAA CAZ SINGLE n 1.508 0.0138 1.508 0.0138 -YM8 CAB NBA SINGLE n 1.466 0.0117 1.466 0.0117 -YM8 CAC NBA SINGLE n 1.466 0.0117 1.466 0.0117 -YM8 NAD CAF TRIPLE n 1.149 0.0200 1.149 0.0200 -YM8 CL CAS SINGLE n 1.734 0.0100 1.734 0.0100 -YM8 CAF CAT SINGLE n 1.449 0.0100 1.449 0.0100 -YM8 CAG CAH DOUBLE y 1.415 0.0151 1.415 0.0151 -YM8 CAG CAI SINGLE y 1.356 0.0167 1.356 0.0167 -YM8 CAH CAS SINGLE y 1.361 0.0100 1.361 0.0100 -YM8 CAI CAX DOUBLE y 1.415 0.0105 1.415 0.0105 -YM8 CAJ CAU DOUBLE y 1.408 0.0100 1.408 0.0100 -YM8 CAJ NAN SINGLE y 1.334 0.0134 1.334 0.0134 -YM8 CAK NAO DOUBLE y 1.314 0.0113 1.314 0.0113 -YM8 CAK CAY SINGLE y 1.414 0.0200 1.414 0.0200 -YM8 CAL CAV DOUBLE y 1.398 0.0176 1.398 0.0176 -YM8 CAL CAX SINGLE y 1.415 0.0105 1.415 0.0105 -YM8 CAM CAZ SINGLE n 1.525 0.0100 1.525 0.0100 -YM8 CAM NBA SINGLE n 1.457 0.0100 1.457 0.0100 -YM8 NAN CAT DOUBLE y 1.339 0.0168 1.339 0.0168 -YM8 NAO CAV SINGLE y 1.338 0.0104 1.338 0.0104 -YM8 NAP CAU SINGLE y 1.338 0.0104 1.338 0.0104 -YM8 NAP CAW DOUBLE y 1.325 0.0125 1.325 0.0125 -YM8 NAQ CAV SINGLE n 1.389 0.0129 1.389 0.0129 -YM8 NAQ CAU SINGLE n 1.378 0.0100 1.378 0.0100 -YM8 OAR CAW SINGLE n 1.349 0.0100 1.349 0.0100 -YM8 OAR CAZ SINGLE n 1.449 0.0124 1.449 0.0124 -YM8 CAS CAY DOUBLE y 1.420 0.0101 1.420 0.0101 -YM8 CAT CAW SINGLE y 1.450 0.0200 1.450 0.0200 -YM8 CAX CAY SINGLE y 1.421 0.0102 1.421 0.0102 -YM8 CAA HAA SINGLE n 1.089 0.0100 0.974 0.0145 -YM8 CAA HAAA SINGLE n 1.089 0.0100 0.974 0.0145 -YM8 CAA HAAB SINGLE n 1.089 0.0100 0.974 0.0145 -YM8 CAB HAB SINGLE n 1.089 0.0100 0.977 0.0113 -YM8 CAB HABA SINGLE n 1.089 0.0100 0.977 0.0113 -YM8 CAB HABB SINGLE n 1.089 0.0100 0.977 0.0113 -YM8 CAC HAC SINGLE n 1.089 0.0100 0.977 0.0113 -YM8 CAC HACA SINGLE n 1.089 0.0100 0.977 0.0113 -YM8 CAC HACB SINGLE n 1.089 0.0100 0.977 0.0113 -YM8 CAG HAG SINGLE n 1.082 0.0130 0.944 0.0104 -YM8 CAH HAH SINGLE n 1.082 0.0130 0.946 0.0100 -YM8 CAI HAI SINGLE n 1.082 0.0130 0.944 0.0192 -YM8 CAJ HAJ SINGLE n 1.082 0.0130 0.940 0.0115 -YM8 CAK HAK SINGLE n 1.082 0.0130 0.943 0.0200 -YM8 CAL HAL SINGLE n 1.082 0.0130 0.944 0.0183 -YM8 CAM HAM SINGLE n 1.089 0.0100 0.985 0.0159 -YM8 CAM HAMA SINGLE n 1.089 0.0100 0.985 0.0159 -YM8 NAQ HNAQ SINGLE n 1.016 0.0100 0.872 0.0200 -YM8 CAZ HAZ SINGLE n 1.089 0.0100 0.995 0.0195 +YM8 CAA CAZ SINGLE n 1.510 0.0167 1.510 0.0167 +YM8 CAB NBA SINGLE n 1.458 0.0123 1.458 0.0123 +YM8 CAC NBA SINGLE n 1.458 0.0123 1.458 0.0123 +YM8 NAD CAF TRIPLE n 1.143 0.0100 1.143 0.0100 +YM8 CL CAS SINGLE n 1.733 0.0100 1.733 0.0100 +YM8 CAF CAT SINGLE n 1.447 0.0101 1.447 0.0101 +YM8 CAG CAH DOUBLE y 1.406 0.0124 1.406 0.0124 +YM8 CAG CAI SINGLE y 1.359 0.0116 1.359 0.0116 +YM8 CAH CAS SINGLE y 1.365 0.0100 1.365 0.0100 +YM8 CAI CAX DOUBLE y 1.415 0.0121 1.415 0.0121 +YM8 CAJ CAU DOUBLE y 1.405 0.0100 1.405 0.0100 +YM8 CAJ NAN SINGLE y 1.328 0.0100 1.328 0.0100 +YM8 CAK NAO DOUBLE y 1.314 0.0100 1.314 0.0100 +YM8 CAK CAY SINGLE y 1.409 0.0197 1.409 0.0197 +YM8 CAL CAV DOUBLE y 1.375 0.0200 1.375 0.0200 +YM8 CAL CAX SINGLE y 1.414 0.0103 1.414 0.0103 +YM8 CAM CAZ SINGLE n 1.524 0.0100 1.524 0.0100 +YM8 CAM NBA SINGLE n 1.466 0.0170 1.466 0.0170 +YM8 NAN CAT DOUBLE y 1.344 0.0124 1.344 0.0124 +YM8 NAO CAV SINGLE y 1.337 0.0127 1.337 0.0127 +YM8 NAP CAU SINGLE y 1.339 0.0107 1.339 0.0107 +YM8 NAP CAW DOUBLE y 1.315 0.0100 1.315 0.0100 +YM8 NAQ CAV SINGLE n 1.379 0.0157 1.379 0.0157 +YM8 NAQ CAU SINGLE n 1.385 0.0149 1.385 0.0149 +YM8 OAR CAW SINGLE n 1.347 0.0100 1.347 0.0100 +YM8 OAR CAZ SINGLE n 1.451 0.0116 1.451 0.0116 +YM8 CAS CAY DOUBLE y 1.417 0.0108 1.417 0.0108 +YM8 CAT CAW SINGLE y 1.412 0.0200 1.412 0.0200 +YM8 CAX CAY SINGLE y 1.418 0.0119 1.418 0.0119 +YM8 CAA HAA SINGLE n 1.092 0.0100 0.972 0.0148 +YM8 CAA HAAA SINGLE n 1.092 0.0100 0.972 0.0148 +YM8 CAA HAAB SINGLE n 1.092 0.0100 0.972 0.0148 +YM8 CAB HAB SINGLE n 1.092 0.0100 0.974 0.0200 +YM8 CAB HABA SINGLE n 1.092 0.0100 0.974 0.0200 +YM8 CAB HABB SINGLE n 1.092 0.0100 0.974 0.0200 +YM8 CAC HAC SINGLE n 1.092 0.0100 0.974 0.0200 +YM8 CAC HACA SINGLE n 1.092 0.0100 0.974 0.0200 +YM8 CAC HACB SINGLE n 1.092 0.0100 0.974 0.0200 +YM8 CAG HAG SINGLE n 1.085 0.0150 0.948 0.0164 +YM8 CAH HAH SINGLE n 1.085 0.0150 0.949 0.0192 +YM8 CAI HAI SINGLE n 1.085 0.0150 0.944 0.0200 +YM8 CAJ HAJ SINGLE n 1.085 0.0150 0.938 0.0150 +YM8 CAK HAK SINGLE n 1.085 0.0150 0.940 0.0183 +YM8 CAL HAL SINGLE n 1.085 0.0150 0.942 0.0177 +YM8 CAM HAM SINGLE n 1.092 0.0100 0.985 0.0161 +YM8 CAM HAMA SINGLE n 1.092 0.0100 0.985 0.0161 +YM8 NAQ HNAQ SINGLE n 1.013 0.0120 0.883 0.0200 +YM8 CAZ HAZ SINGLE n 1.092 0.0100 0.993 0.0167 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -132,86 +184,87 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YM8 CAZ CAA HAA 109.569 1.50 -YM8 CAZ CAA HAAA 109.569 1.50 -YM8 CAZ CAA HAAB 109.569 1.50 -YM8 HAA CAA HAAA 109.425 1.50 -YM8 HAA CAA HAAB 109.425 1.50 -YM8 HAAA CAA HAAB 109.425 1.50 -YM8 NBA CAB HAB 109.516 1.50 -YM8 NBA CAB HABA 109.516 1.50 -YM8 NBA CAB HABB 109.516 1.50 -YM8 HAB CAB HABA 109.408 1.50 -YM8 HAB CAB HABB 109.408 1.50 -YM8 HABA CAB HABB 109.408 1.50 -YM8 NBA CAC HAC 109.516 1.50 -YM8 NBA CAC HACA 109.516 1.50 -YM8 NBA CAC HACB 109.516 1.50 -YM8 HAC CAC HACA 109.408 1.50 -YM8 HAC CAC HACB 109.408 1.50 -YM8 HACA CAC HACB 109.408 1.50 -YM8 NAD CAF CAT 177.968 1.50 -YM8 CAH CAG CAI 120.421 1.50 -YM8 CAH CAG HAG 119.598 1.50 -YM8 CAI CAG HAG 119.981 1.50 -YM8 CAG CAH CAS 119.424 1.50 -YM8 CAG CAH HAH 119.982 1.50 -YM8 CAS CAH HAH 120.593 1.50 -YM8 CAG CAI CAX 120.767 1.50 -YM8 CAG CAI HAI 119.730 1.50 -YM8 CAX CAI HAI 119.502 1.50 -YM8 CAU CAJ NAN 121.734 1.50 -YM8 CAU CAJ HAJ 119.545 1.50 -YM8 NAN CAJ HAJ 118.721 1.50 -YM8 NAO CAK CAY 122.825 1.50 -YM8 NAO CAK HAK 118.643 1.50 -YM8 CAY CAK HAK 118.533 1.50 -YM8 CAV CAL CAX 119.879 1.50 -YM8 CAV CAL HAL 120.707 1.50 -YM8 CAX CAL HAL 119.415 1.50 -YM8 CAZ CAM NBA 111.883 2.59 -YM8 CAZ CAM HAM 108.874 1.50 -YM8 CAZ CAM HAMA 108.874 1.50 -YM8 NBA CAM HAM 108.847 1.50 -YM8 NBA CAM HAMA 108.847 1.50 -YM8 HAM CAM HAMA 107.873 1.50 -YM8 CAJ NAN CAT 118.501 1.50 -YM8 CAK NAO CAV 118.397 1.50 -YM8 CAU NAP CAW 119.026 1.50 -YM8 CAV NAQ CAU 128.124 3.00 -YM8 CAV NAQ HNAQ 115.938 2.28 -YM8 CAU NAQ HNAQ 115.938 2.28 -YM8 CAW OAR CAZ 117.287 1.50 -YM8 CL CAS CAH 118.468 1.50 -YM8 CL CAS CAY 120.322 1.69 -YM8 CAH CAS CAY 121.211 1.50 -YM8 CAF CAT NAN 117.841 1.50 -YM8 CAF CAT CAW 122.443 1.50 -YM8 NAN CAT CAW 119.716 2.48 -YM8 CAJ CAU NAP 121.308 1.50 -YM8 CAJ CAU NAQ 120.763 3.00 -YM8 NAP CAU NAQ 117.929 2.42 -YM8 CAL CAV NAO 120.927 1.50 -YM8 CAL CAV NAQ 121.765 2.90 -YM8 NAO CAV NAQ 117.308 2.42 -YM8 NAP CAW OAR 119.383 2.62 -YM8 NAP CAW CAT 119.716 2.48 -YM8 OAR CAW CAT 120.902 3.00 -YM8 CAI CAX CAL 122.210 1.50 -YM8 CAI CAX CAY 119.032 1.50 -YM8 CAL CAX CAY 118.758 1.50 -YM8 CAK CAY CAS 121.639 2.05 -YM8 CAK CAY CAX 119.215 1.50 -YM8 CAS CAY CAX 119.145 1.50 -YM8 CAA CAZ CAM 111.094 2.85 -YM8 CAA CAZ OAR 107.887 2.85 -YM8 CAA CAZ HAZ 109.377 1.50 -YM8 CAM CAZ OAR 107.754 2.90 -YM8 CAM CAZ HAZ 109.072 1.50 -YM8 OAR CAZ HAZ 109.332 1.50 -YM8 CAB NBA CAC 109.730 1.50 -YM8 CAB NBA CAM 111.259 1.99 -YM8 CAC NBA CAM 111.259 1.99 +YM8 CAZ CAA HAA 109.562 1.50 +YM8 CAZ CAA HAAA 109.562 1.50 +YM8 CAZ CAA HAAB 109.562 1.50 +YM8 HAA CAA HAAA 109.425 1.50 +YM8 HAA CAA HAAB 109.425 1.50 +YM8 HAAA CAA HAAB 109.425 1.50 +YM8 NBA CAB HAB 109.518 1.50 +YM8 NBA CAB HABA 109.518 1.50 +YM8 NBA CAB HABB 109.518 1.50 +YM8 HAB CAB HABA 109.430 1.62 +YM8 HAB CAB HABB 109.430 1.62 +YM8 HABA CAB HABB 109.430 1.62 +YM8 NBA CAC HAC 109.518 1.50 +YM8 NBA CAC HACA 109.518 1.50 +YM8 NBA CAC HACB 109.518 1.50 +YM8 HAC CAC HACA 109.430 1.62 +YM8 HAC CAC HACB 109.430 1.62 +YM8 HACA CAC HACB 109.430 1.62 +YM8 NAD CAF CAT 180.000 3.00 +YM8 CAH CAG CAI 120.164 1.50 +YM8 CAH CAG HAG 119.894 2.23 +YM8 CAI CAG HAG 119.942 1.50 +YM8 CAG CAH CAS 119.922 1.50 +YM8 CAG CAH HAH 120.551 2.85 +YM8 CAS CAH HAH 119.527 3.00 +YM8 CAG CAI CAX 120.942 1.50 +YM8 CAG CAI HAI 119.647 1.50 +YM8 CAX CAI HAI 119.411 1.50 +YM8 CAU CAJ NAN 121.429 1.50 +YM8 CAU CAJ HAJ 119.105 1.50 +YM8 NAN CAJ HAJ 119.466 1.50 +YM8 NAO CAK CAY 122.662 3.00 +YM8 NAO CAK HAK 118.878 2.22 +YM8 CAY CAK HAK 118.461 2.05 +YM8 CAV CAL CAX 119.890 1.50 +YM8 CAV CAL HAL 120.709 1.50 +YM8 CAX CAL HAL 119.401 1.50 +YM8 CAZ CAM NBA 111.845 3.00 +YM8 CAZ CAM HAM 108.753 2.97 +YM8 CAZ CAM HAMA 108.753 2.97 +YM8 NBA CAM HAM 109.135 1.50 +YM8 NBA CAM HAMA 109.135 1.50 +YM8 HAM CAM HAMA 107.971 1.50 +YM8 CAJ NAN CAT 117.224 2.25 +YM8 CAK NAO CAV 118.470 1.90 +YM8 CAU NAP CAW 118.708 1.50 +YM8 CAV NAQ CAU 128.974 3.00 +YM8 CAV NAQ HNAQ 115.591 3.00 +YM8 CAU NAQ HNAQ 115.436 1.50 +YM8 CAW OAR CAZ 118.971 1.50 +YM8 CL CAS CAH 118.098 3.00 +YM8 CL CAS CAY 120.524 2.68 +YM8 CAH CAS CAY 121.377 1.50 +YM8 CAF CAT NAN 117.232 2.86 +YM8 CAF CAT CAW 121.926 1.50 +YM8 NAN CAT CAW 120.842 3.00 +YM8 CAJ CAU NAP 120.955 1.50 +YM8 CAJ CAU NAQ 121.815 3.00 +YM8 NAP CAU NAQ 117.230 3.00 +YM8 CAL CAV NAO 120.970 1.65 +YM8 CAL CAV NAQ 121.882 3.00 +YM8 NAO CAV NAQ 117.148 3.00 +YM8 NAP CAW OAR 120.570 3.00 +YM8 NAP CAW CAT 120.842 3.00 +YM8 OAR CAW CAT 118.588 1.69 +YM8 CAI CAX CAL 122.014 1.96 +YM8 CAI CAX CAY 119.223 1.50 +YM8 CAL CAX CAY 118.762 1.50 +YM8 CAK CAY CAS 122.384 3.00 +YM8 CAK CAY CAX 119.245 1.59 +YM8 CAS CAY CAX 118.371 1.50 +YM8 CAA CAZ CAM 110.837 3.00 +YM8 CAA CAZ OAR 107.785 3.00 +YM8 CAA CAZ HAZ 109.492 1.50 +YM8 CAM CAZ OAR 107.825 3.00 +YM8 CAM CAZ HAZ 109.475 1.50 +YM8 OAR CAZ HAZ 109.380 1.50 +YM8 CAB NBA CAC 109.297 3.00 +YM8 CAB NBA CAM 110.606 1.50 +YM8 CAC NBA CAM 110.606 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -222,33 +275,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -YM8 sp3_sp3_1 HAA CAA CAZ CAM 180.000 10.0 3 -YM8 const_35 CAY CAK NAO CAV 0.000 10.0 2 -YM8 const_54 NAO CAK CAY CAS 180.000 10.0 2 -YM8 const_40 CAX CAL CAV NAQ 180.000 10.0 2 -YM8 const_44 CAV CAL CAX CAI 180.000 10.0 2 -YM8 sp3_sp3_22 NBA CAM CAZ CAA 180.000 10.0 3 -YM8 sp3_sp3_32 CAZ CAM NBA CAB -60.000 10.0 3 -YM8 const_34 CAF CAT NAN CAJ 180.000 10.0 2 -YM8 const_38 NAQ CAV NAO CAK 180.000 10.0 2 -YM8 const_26 NAQ CAU NAP CAW 180.000 10.0 2 -YM8 const_28 OAR CAW NAP CAU 180.000 10.0 2 -YM8 sp2_sp2_5 CAJ CAU NAQ CAV 180.000 5.0 2 -YM8 sp2_sp2_1 CAL CAV NAQ CAU 180.000 5.0 2 -YM8 sp2_sp2_9 NAP CAW OAR CAZ 180.000 5.0 2 -YM8 sp3_sp3_37 CAA CAZ OAR CAW 180.000 10.0 3 -YM8 const_12 CL CAS CAY CAK 0.000 10.0 2 -YM8 const_32 CAF CAT CAW OAR 0.000 10.0 2 -YM8 sp3_sp3_11 HAB CAB NBA CAC -60.000 10.0 3 -YM8 const_14 CAI CAX CAY CAK 180.000 10.0 2 -YM8 sp3_sp3_16 HAC CAC NBA CAB 180.000 10.0 3 -YM8 other_tor_1 NAD CAF CAT NAN 90.000 10.0 1 -YM8 const_sp2_sp2_1 CAI CAG CAH CAS 0.000 5.0 2 -YM8 const_47 CAH CAG CAI CAX 0.000 10.0 2 -YM8 const_sp2_sp2_6 CAG CAH CAS CL 180.000 5.0 2 -YM8 const_18 CAG CAI CAX CAL 180.000 10.0 2 -YM8 const_51 CAU CAJ NAN CAT 0.000 10.0 2 -YM8 const_22 NAN CAJ CAU NAQ 180.000 10.0 2 +YM8 sp3_sp3_1 HAA CAA CAZ CAM 180.000 10.0 3 +YM8 const_0 CAY CAK NAO CAV 0.000 0.0 1 +YM8 const_1 NAO CAK CAY CAS 180.000 0.0 1 +YM8 const_2 CAX CAL CAV NAQ 180.000 0.0 1 +YM8 const_3 CAV CAL CAX CAI 180.000 0.0 1 +YM8 sp3_sp3_2 NBA CAM CAZ CAA 180.000 10.0 3 +YM8 sp3_sp3_3 CAZ CAM NBA CAB -60.000 10.0 3 +YM8 const_4 CAF CAT NAN CAJ 180.000 0.0 1 +YM8 const_5 NAQ CAV NAO CAK 180.000 0.0 1 +YM8 const_6 NAQ CAU NAP CAW 180.000 0.0 1 +YM8 const_7 OAR CAW NAP CAU 180.000 0.0 1 +YM8 sp2_sp2_1 CAJ CAU NAQ CAV 180.000 5.0 2 +YM8 sp2_sp2_2 CAL CAV NAQ CAU 180.000 5.0 2 +YM8 sp2_sp2_3 NAP CAW OAR CAZ 180.000 5.0 2 +YM8 sp2_sp3_1 CAA CAZ OAR CAW 180.000 20.0 3 +YM8 const_8 CL CAS CAY CAK 0.000 0.0 1 +YM8 const_9 CAF CAT CAW OAR 0.000 0.0 1 +YM8 sp3_sp3_4 HAB CAB NBA CAC -60.000 10.0 3 +YM8 const_10 CAI CAX CAY CAK 180.000 0.0 1 +YM8 sp3_sp3_5 HAC CAC NBA CAB 180.000 10.0 3 +YM8 const_11 CAI CAG CAH CAS 0.000 0.0 1 +YM8 const_12 CAH CAG CAI CAX 0.000 0.0 1 +YM8 const_13 CAG CAH CAS CL 180.000 0.0 1 +YM8 const_14 CAG CAI CAX CAL 180.000 0.0 1 +YM8 const_15 CAU CAJ NAN CAT 0.000 0.0 1 +YM8 const_16 NAN CAJ CAU NAQ 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -257,63 +310,96 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -YM8 chir_1 CAZ OAR CAM CAA negative -YM8 chir_2 NBA CAM CAB CAC both +YM8 chir_1 CAZ OAR CAM CAA negative +YM8 chir_2 NBA CAM CAB CAC both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -YM8 plan-1 CAG 0.020 -YM8 plan-1 CAH 0.020 -YM8 plan-1 CAI 0.020 -YM8 plan-1 CAK 0.020 -YM8 plan-1 CAL 0.020 -YM8 plan-1 CAS 0.020 -YM8 plan-1 CAV 0.020 -YM8 plan-1 CAX 0.020 -YM8 plan-1 CAY 0.020 -YM8 plan-1 CL 0.020 -YM8 plan-1 HAG 0.020 -YM8 plan-1 HAH 0.020 -YM8 plan-1 HAI 0.020 -YM8 plan-1 HAK 0.020 -YM8 plan-1 HAL 0.020 -YM8 plan-1 NAO 0.020 -YM8 plan-1 NAQ 0.020 -YM8 plan-2 CAF 0.020 -YM8 plan-2 CAJ 0.020 -YM8 plan-2 CAT 0.020 -YM8 plan-2 CAU 0.020 -YM8 plan-2 CAW 0.020 -YM8 plan-2 HAJ 0.020 -YM8 plan-2 NAN 0.020 -YM8 plan-2 NAP 0.020 -YM8 plan-2 NAQ 0.020 -YM8 plan-2 OAR 0.020 -YM8 plan-3 CAU 0.020 -YM8 plan-3 CAV 0.020 -YM8 plan-3 HNAQ 0.020 -YM8 plan-3 NAQ 0.020 +YM8 plan-1 CAI 0.020 +YM8 plan-1 CAK 0.020 +YM8 plan-1 CAL 0.020 +YM8 plan-1 CAS 0.020 +YM8 plan-1 CAV 0.020 +YM8 plan-1 CAX 0.020 +YM8 plan-1 CAY 0.020 +YM8 plan-1 HAK 0.020 +YM8 plan-1 HAL 0.020 +YM8 plan-1 NAO 0.020 +YM8 plan-1 NAQ 0.020 +YM8 plan-2 CAF 0.020 +YM8 plan-2 CAJ 0.020 +YM8 plan-2 CAT 0.020 +YM8 plan-2 CAU 0.020 +YM8 plan-2 CAW 0.020 +YM8 plan-2 HAJ 0.020 +YM8 plan-2 NAN 0.020 +YM8 plan-2 NAP 0.020 +YM8 plan-2 NAQ 0.020 +YM8 plan-2 OAR 0.020 +YM8 plan-3 CAG 0.020 +YM8 plan-3 CAH 0.020 +YM8 plan-3 CAI 0.020 +YM8 plan-3 CAK 0.020 +YM8 plan-3 CAL 0.020 +YM8 plan-3 CAS 0.020 +YM8 plan-3 CAX 0.020 +YM8 plan-3 CAY 0.020 +YM8 plan-3 CL 0.020 +YM8 plan-3 HAG 0.020 +YM8 plan-3 HAH 0.020 +YM8 plan-3 HAI 0.020 +YM8 plan-4 CAU 0.020 +YM8 plan-4 CAV 0.020 +YM8 plan-4 HNAQ 0.020 +YM8 plan-4 NAQ 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +YM8 ring-1 CAK YES +YM8 ring-1 CAL YES +YM8 ring-1 NAO YES +YM8 ring-1 CAV YES +YM8 ring-1 CAX YES +YM8 ring-1 CAY YES +YM8 ring-2 CAJ YES +YM8 ring-2 NAN YES +YM8 ring-2 NAP YES +YM8 ring-2 CAT YES +YM8 ring-2 CAU YES +YM8 ring-2 CAW YES +YM8 ring-3 CAG YES +YM8 ring-3 CAH YES +YM8 ring-3 CAI YES +YM8 ring-3 CAS YES +YM8 ring-3 CAX YES +YM8 ring-3 CAY YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -YM8 SMILES ACDLabs 12.01 Clc2cccc1cc(ncc12)Nc3nc(OC(CN(C)C)C)c(nc3)C#N -YM8 InChI InChI 1.03 InChI=1S/C19H19ClN6O/c1-12(11-26(2)3)27-19-16(8-21)22-10-18(25-19)24-17-7-13-5-4-6-15(20)14(13)9-23-17/h4-7,9-10,12H,11H2,1-3H3,(H,23,24,25)/t12-/m1/s1 -YM8 InChIKey InChI 1.03 SRBJWIBAMIKCMV-GFCCVEGCSA-N -YM8 SMILES_CANONICAL CACTVS 3.385 C[C@H](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N -YM8 SMILES CACTVS 3.385 C[CH](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N -YM8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 C[C@H](CN(C)C)Oc1c(ncc(n1)Nc2cc3cccc(c3cn2)Cl)C#N -YM8 SMILES "OpenEye OEToolkits" 1.9.2 CC(CN(C)C)Oc1c(ncc(n1)Nc2cc3cccc(c3cn2)Cl)C#N +YM8 SMILES ACDLabs 12.01 "Clc2cccc1cc(ncc12)Nc3nc(OC(CN(C)C)C)c(nc3)C#N" +YM8 InChI InChI 1.03 "InChI=1S/C19H19ClN6O/c1-12(11-26(2)3)27-19-16(8-21)22-10-18(25-19)24-17-7-13-5-4-6-15(20)14(13)9-23-17/h4-7,9-10,12H,11H2,1-3H3,(H,23,24,25)/t12-/m1/s1" +YM8 InChIKey InChI 1.03 SRBJWIBAMIKCMV-GFCCVEGCSA-N +YM8 SMILES_CANONICAL CACTVS 3.385 "C[C@H](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N" +YM8 SMILES CACTVS 3.385 "C[CH](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N" +YM8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H](CN(C)C)Oc1c(ncc(n1)Nc2cc3cccc(c3cn2)Cl)C#N" +YM8 SMILES "OpenEye OEToolkits" 1.9.2 "CC(CN(C)C)Oc1c(ncc(n1)Nc2cc3cccc(c3cn2)Cl)C#N" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -YM8 acedrg 243 "dictionary generator" -YM8 acedrg_database 11 "data source" -YM8 rdkit 2017.03.2 "Chemoinformatics tool" -YM8 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YM8 acedrg 326 "dictionary generator" +YM8 acedrg_database 12 "data source" +YM8 rdkit 2023.03.3 "Chemoinformatics tool" +YM8 servalcat 0.4.120 'optimization tool' diff --git a/y/YNC.cif b/y/YNC.cif index 6048a4d82..73e53c012 100644 --- a/y/YNC.cif +++ b/y/YNC.cif @@ -13,259 +13,382 @@ data_comp_YNC loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YNC C C CR6 0 4.053 22.483 35.059 -YNC N N NH2 0 4.828 23.296 34.348 -YNC O O OH1 0 -0.906 21.806 38.142 -YNC P P P 0 -4.241 19.476 38.095 -YNC S S S2 0 5.721 18.575 32.239 -YNC C1 C CR16 0 3.844 20.861 36.705 -YNC N1 N NRD6 0 4.631 21.681 35.990 -YNC O1 O O2 0 -2.764 19.857 37.549 -YNC P1 P P 0 -3.911 21.882 31.720 -YNC C2 C CR56 0 1.973 21.508 35.713 -YNC N2 N NRD6 0 2.521 20.702 36.643 -YNC O2 O OP -1 -4.644 20.576 39.059 -YNC P2 P P 0 -2.910 24.468 30.746 -YNC C3 C CR56 0 2.652 22.402 34.902 -YNC N3 N NRD5 0 1.766 23.063 34.064 -YNC O3 O O 0 -5.167 19.401 36.896 -YNC C4 C CR15 0 0.595 22.569 34.376 -YNC N4 N NR5 0 0.646 21.620 35.366 -YNC O4 O OP -1 -4.101 18.135 38.789 -YNC C5 C CH1 0 -0.483 20.890 35.932 -YNC N5 N NH1 0 2.896 22.945 27.182 -YNC O5 O O2 0 -3.241 21.048 32.916 -YNC C6 C CH1 0 -1.385 21.745 36.816 -YNC N6 N NH1 0 4.014 20.502 29.061 -YNC O6 O O 0 -3.649 21.186 30.425 -YNC C7 C CH1 0 -2.715 21.000 36.688 -YNC O7 O O2 0 -3.046 23.232 31.761 -YNC C8 C CH1 0 -2.697 20.579 35.222 -YNC O8 O O 0 -4.117 24.518 29.869 -YNC C9 C CH2 0 -3.342 21.557 34.271 -YNC O9 O O2 0 -1.655 24.007 29.858 -YNC C10 C CH2 0 -0.308 24.150 30.395 -YNC O10 O O 0 5.342 18.333 34.815 -YNC C11 C CT 0 0.661 23.258 29.616 -YNC O11 O O 0 5.935 20.449 27.884 -YNC C12 C CH3 0 2.020 23.303 30.327 -YNC O12 O O 0 0.960 21.991 26.540 -YNC C13 C CH3 0 0.146 21.812 29.659 -YNC O13 O OH1 0 1.359 25.034 28.102 -YNC C14 C CH1 0 0.790 23.729 28.153 -YNC O14 O OP -1 -2.521 25.688 31.513 -YNC C15 C C 0 1.574 22.804 27.229 -YNC O15 O OP -1 -5.324 22.207 32.072 -YNC C16 C CH2 0 3.759 22.214 26.259 -YNC O16 O O2 0 -1.296 20.427 34.877 -YNC C17 C CH2 0 3.928 20.754 26.631 -YNC C18 C C 0 4.710 20.559 27.915 -YNC C19 C CH2 0 4.607 20.300 30.376 -YNC C20 C CH2 0 4.901 18.844 30.648 -YNC C21 C C 0 4.809 18.523 33.749 -YNC C22 C CH2 0 3.331 18.739 33.588 -YNC C23 C CH2 0 2.559 17.507 33.228 -YNC C24 C CH2 0 1.053 17.701 33.296 -YNC C25 C CH2 0 0.261 16.698 32.494 -YNC C26 C CH2 0 -1.228 16.946 32.489 -YNC C27 C CH2 0 -1.910 16.645 33.801 -YNC C28 C CH2 0 -3.418 16.691 33.741 -YNC C29 C CH2 0 -4.098 16.527 35.079 -YNC C30 C CH2 0 -4.182 15.099 35.561 -YNC C31 C CH2 0 -4.554 14.956 37.025 -YNC C32 C CH2 0 -6.002 15.319 37.331 -YNC C33 C CSP 0 -6.387 15.001 38.729 -YNC C34 C CSP 0 -6.645 14.752 39.855 -YNC HN H H 0 5.594 23.004 34.035 -YNC HNA H H 0 4.570 24.121 34.196 -YNC HO H H 0 -1.474 22.214 38.625 -YNC H1 H H 0 4.289 20.322 37.340 -YNC H4 H H 0 -0.207 22.837 33.960 -YNC H5 H H 0 -0.154 20.126 36.457 -YNC HN5 H H 0 3.273 23.512 27.726 -YNC H6 H H 0 -1.472 22.661 36.441 -YNC HN6 H H 0 3.148 20.588 29.014 -YNC H7 H H 0 -3.465 21.614 36.866 -YNC H8 H H 0 -3.147 19.712 35.127 -YNC H9 H H 0 -4.293 21.679 34.514 -YNC H9A H H 0 -2.887 22.432 34.337 -YNC H10 H H 0 -0.298 23.894 31.339 -YNC H10A H H 0 -0.022 25.084 30.331 -YNC H12 H H 0 1.915 22.987 31.241 -YNC H12A H H 0 2.355 24.215 30.341 -YNC H12B H H 0 2.656 22.733 29.865 -YNC H13 H H 0 0.879 21.194 29.494 -YNC H13A H H 0 -0.538 21.689 28.978 -YNC H13B H H 0 -0.236 21.627 30.535 -YNC HO13 H H 0 1.131 25.407 27.375 -YNC H14 H H 0 -0.125 23.788 27.788 -YNC H16 H H 0 4.640 22.642 26.242 -YNC H16A H H 0 3.381 22.271 25.357 -YNC H17 H H 0 4.393 20.293 25.911 -YNC H17A H H 0 3.055 20.337 26.724 -YNC H19 H H 0 3.990 20.636 31.060 -YNC H19A H H 0 5.440 20.815 30.442 -YNC H20 H H 0 4.062 18.343 30.632 -YNC H20A H H 0 5.470 18.496 29.933 -YNC H22 H H 0 3.195 19.396 32.917 -YNC H22A H H 0 2.993 19.086 34.406 -YNC H23 H H 0 2.812 16.782 33.837 -YNC H23A H H 0 2.801 17.232 32.320 -YNC H24 H H 0 0.836 18.602 32.974 -YNC H24A H H 0 0.771 17.645 34.235 -YNC H25 H H 0 0.429 15.802 32.856 -YNC H25A H H 0 0.584 16.710 31.568 -YNC H26 H H 0 -1.637 16.393 31.789 -YNC H26A H H 0 -1.390 17.885 32.259 -YNC H27 H H 0 -1.602 17.292 34.471 -YNC H27A H H 0 -1.634 15.753 34.101 -YNC H28 H H 0 -3.730 15.981 33.141 -YNC H28A H H 0 -3.691 17.550 33.353 -YNC H29 H H 0 -5.006 16.891 35.016 -YNC H29A H H 0 -3.611 17.056 35.746 -YNC H30 H H 0 -3.314 14.666 35.413 -YNC H30A H H 0 -4.847 14.623 35.019 -YNC H31 H H 0 -3.965 15.530 37.558 -YNC H31A H H 0 -4.396 14.029 37.301 -YNC H32 H H 0 -6.595 14.829 36.719 -YNC H32A H H 0 -6.134 16.280 37.176 -YNC H34 H H 0 -6.829 14.463 40.744 +YNC C C C CR6 0 -10.594 2.639 -1.929 +YNC N N N NH2 0 -10.241 3.114 -3.124 +YNC O O O OH1 0 -10.577 -0.710 2.569 +YNC P P P P 0 -9.214 -1.745 6.229 +YNC S S S S2 0 3.344 -1.069 1.315 +YNC C1 C1 C CR16 0 -12.249 1.901 -0.486 +YNC N1 N1 N N20 0 -11.902 2.379 -1.687 +YNC O1 O1 O O2 0 -9.367 -0.670 5.022 +YNC P1 P1 P P 0 -4.335 -0.395 1.969 +YNC C2 C2 C CR56 0 -10.189 1.891 0.299 +YNC N2 N2 N N20 0 -11.480 1.625 0.563 +YNC O2 O2 O OP -1 -9.366 -3.130 5.614 +YNC P2 P2 P P 0 -5.513 -0.333 -0.730 +YNC C3 C3 C CR56 0 -9.682 2.384 -0.888 +YNC N3 N3 N N20 0 -8.305 2.536 -0.806 +YNC O3 O3 O O 0 -10.327 -1.436 7.218 +YNC C4 C4 C CR15 0 -8.016 2.136 0.408 +YNC N4 N4 N NH0 0 -9.109 1.732 1.135 +YNC O4 O4 O OP -1 -7.835 -1.541 6.844 +YNC C5 C5 C CH1 0 -9.152 1.226 2.510 +YNC N5 N5 N NH1 0 -1.510 -4.110 -2.132 +YNC O5 O5 O O2 0 -5.835 -0.076 2.421 +YNC C6 C6 C CH1 0 -9.224 -0.299 2.583 +YNC N6 N6 N NH1 0 1.337 -2.267 -0.697 +YNC O6 O6 O O 0 -3.549 0.865 1.942 +YNC C7 C7 C CH1 0 -8.486 -0.612 3.898 +YNC O7 O7 O O2 0 -4.587 -0.876 0.462 +YNC C8 C8 C CH1 0 -7.507 0.559 4.080 +YNC O8 O8 O O 0 -6.906 -0.785 -0.490 +YNC C9 C9 C CH2 0 -6.040 0.285 3.815 +YNC O9 O9 O O2 0 -4.940 -1.133 -1.987 +YNC C10 C10 C CH2 0 -3.597 -0.858 -2.489 +YNC O10 O10 O O 0 5.802 -1.933 1.513 +YNC C11 C11 C CT 0 -3.213 -1.721 -3.745 +YNC O11 O11 O O 0 -0.688 -1.292 -0.443 +YNC C12 C12 C CH3 0 -1.751 -1.366 -4.118 +YNC O12 O12 O O 0 -3.599 -4.015 -1.241 +YNC C13 C13 C CH3 0 -4.120 -1.283 -4.922 +YNC O13 O13 O OH1 0 -2.889 -4.040 -4.576 +YNC C14 C14 C CH1 0 -3.396 -3.265 -3.491 +YNC O14 O14 O OP -1 -5.260 1.122 -0.900 +YNC C15 C15 C C 0 -2.820 -3.833 -2.180 +YNC O15 O15 O OP -1 -3.802 -1.549 2.739 +YNC C16 C16 C CH2 0 -0.818 -4.645 -0.962 +YNC O16 O16 O O2 0 -7.956 1.600 3.184 +YNC C17 C17 C CH2 0 -0.551 -3.605 0.121 +YNC C18 C18 C C 0 0.032 -2.296 -0.370 +YNC C19 C19 C CH2 0 2.080 -1.105 -1.177 +YNC C20 C20 C CH2 0 2.539 -0.197 -0.057 +YNC C21 C21 C C 0 5.110 -1.042 1.079 +YNC C22 C22 C CH2 0 5.730 0.225 0.527 +YNC C23 C23 C CH2 0 6.252 0.039 -0.900 +YNC C24 C24 C CH2 0 7.073 1.201 -1.498 +YNC C25 C25 C CH2 0 8.505 1.419 -0.999 +YNC C26 C26 C CH2 0 9.596 0.485 -1.527 +YNC C27 C27 C CH2 0 10.953 0.542 -0.819 +YNC C28 C28 C CH2 0 11.952 1.600 -1.291 +YNC C29 C29 C CH2 0 13.180 1.847 -0.407 +YNC C30 C30 C CH2 0 13.174 3.068 0.516 +YNC C31 C31 C CH2 0 12.469 2.915 1.870 +YNC C32 C32 C CH2 0 12.521 4.144 2.785 +YNC C33 C33 C CSP 0 13.817 4.334 3.442 +YNC C34 C34 C CSP 0 14.859 4.487 3.969 +YNC HN HN H H 0 -10.851 3.257 -3.744 +YNC HNA HNA H H 0 -9.394 3.286 -3.296 +YNC HO HO H H 0 -10.629 -1.547 2.494 +YNC H1 H1 H H 0 -13.173 1.737 -0.367 +YNC H4 H4 H H 0 -7.140 2.127 0.752 +YNC H5 H5 H H 0 -9.955 1.624 2.990 +YNC HN5 HN5 H H 0 -1.007 -3.996 -2.839 +YNC H6 H6 H H 0 -8.729 -0.699 1.823 +YNC HN6 HN6 H H 0 1.786 -3.015 -0.612 +YNC H7 H7 H H 0 -8.007 -1.469 3.795 +YNC H8 H8 H H 0 -7.582 0.893 5.009 +YNC H9 H9 H H 0 -5.511 1.095 4.030 +YNC H9A H9A H H 0 -5.730 -0.452 4.400 +YNC H10 H10 H H 0 -2.958 -1.028 -1.769 +YNC H10A H10A H H 0 -3.536 0.093 -2.713 +YNC H12 H12 H H 0 -1.153 -1.630 -3.393 +YNC H12A H12A H H 0 -1.666 -0.404 -4.265 +YNC H12B H12B H H 0 -1.489 -1.836 -4.933 +YNC H13 H13 H H 0 -3.887 -1.784 -5.728 +YNC H13A H13A H H 0 -4.006 -0.328 -5.096 +YNC H13B H13B H H 0 -5.055 -1.455 -4.701 +YNC HO13 HO13 H H 0 -3.096 -4.863 -4.475 +YNC H14 H14 H H 0 -4.372 -3.431 -3.470 +YNC H16 H16 H H 0 0.037 -5.028 -1.249 +YNC H16A H16A H H 0 -1.354 -5.369 -0.580 +YNC H17 H17 H H 0 0.062 -3.986 0.776 +YNC H17A H17A H H 0 -1.388 -3.413 0.583 +YNC H19 H19 H H 0 1.500 -0.579 -1.806 +YNC H19A H19A H H 0 2.883 -1.419 -1.691 +YNC H20 H20 H H 0 3.144 0.477 -0.429 +YNC H20A H20A H H 0 1.757 0.279 0.298 +YNC H22 H22 H H 0 6.472 0.444 1.107 +YNC H22A H22A H H 0 5.094 0.951 0.552 +YNC H23 H23 H H 0 5.484 -0.125 -1.488 +YNC H23A H23A H H 0 6.806 -0.772 -0.921 +YNC H24 H24 H H 0 6.574 2.034 -1.348 +YNC H24A H24A H H 0 7.107 1.073 -2.472 +YNC H25 H25 H H 0 8.500 1.362 -0.018 +YNC H25A H25A H H 0 8.764 2.340 -1.223 +YNC H26 H26 H H 0 9.732 0.680 -2.481 +YNC H26A H26A H H 0 9.265 -0.438 -1.472 +YNC H27 H27 H H 0 11.378 -0.338 -0.914 +YNC H27A H27A H H 0 10.794 0.673 0.143 +YNC H28 H28 H H 0 11.472 2.450 -1.405 +YNC H28A H28A H H 0 12.271 1.337 -2.182 +YNC H29 H29 H H 0 13.959 1.929 -1.000 +YNC H29A H29A H H 0 13.337 1.046 0.142 +YNC H30 H30 H H 0 12.759 3.819 0.037 +YNC H30A H30A H H 0 14.108 3.322 0.685 +YNC H31 H31 H H 0 12.871 2.156 2.346 +YNC H31A H31A H H 0 11.527 2.688 1.705 +YNC H32 H32 H H 0 11.829 4.060 3.473 +YNC H32A H32A H H 0 12.305 4.947 2.267 +YNC H34 H34 H H 0 15.703 4.611 4.396 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YNC C C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +YNC N N(C[6a]C[5a,6a]N[6a])(H)2 +YNC O O(C[5]C[5]2H)(H) +YNC P P(OC[5])(O)3 +YNC S S(CCHH)(CCO) +YNC C1 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +YNC N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +YNC O1 O(C[5]C[5]2H)(PO3) +YNC P1 P(OC)(OP)(O)2 +YNC C2 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +YNC N2 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +YNC O2 O(PO3) +YNC P2 P(OC)(OP)(O)2 +YNC C3 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +YNC N3 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +YNC O3 O(PO3) +YNC C4 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +YNC N4 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +YNC O4 O(PO3) +YNC C5 C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +YNC N5 N(CCHH)(CCO)(H) +YNC O5 O(CC[5]HH)(PO3) +YNC C6 C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +YNC N6 N(CCHH)(CCO)(H) +YNC O6 O(PO3) +YNC C7 C[5](C[5]C[5]HO)(C[5]O[5]CH)(OP)(H){1|H<1>,1|N<3>} +YNC O7 O(PO3)2 +YNC C8 C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +YNC O8 O(PO3) +YNC C9 C(C[5]C[5]O[5]H)(OP)(H)2 +YNC O9 O(CCHH)(PO3) +YNC C10 C(CC3)(OP)(H)2 +YNC O10 O(CCS) +YNC C11 C(CCHO)(CHHO)(CH3)2 +YNC O11 O(CCN) +YNC C12 C(CC3)(H)3 +YNC O12 O(CCN) +YNC C13 C(CC3)(H)3 +YNC O13 O(CCCH)(H) +YNC C14 C(CC3)(CNO)(OH)(H) +YNC O14 O(PO3) +YNC C15 C(CCHO)(NCH)(O) +YNC O15 O(PO3) +YNC C16 C(CCHH)(NCH)(H)2 +YNC O16 O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +YNC C17 C(CHHN)(CNO)(H)2 +YNC C18 C(CCHH)(NCH)(O) +YNC C19 C(CHHS)(NCH)(H)2 +YNC C20 C(CHHN)(SC)(H)2 +YNC C21 C(CCHH)(SC)(O) +YNC C22 C(CCHH)(COS)(H)2 +YNC C23 C(CCHH)2(H)2 +YNC C24 C(CCHH)2(H)2 +YNC C25 C(CCHH)2(H)2 +YNC C26 C(CCHH)2(H)2 +YNC C27 C(CCHH)2(H)2 +YNC C28 C(CCHH)2(H)2 +YNC C29 C(CCHH)2(H)2 +YNC C30 C(CCHH)2(H)2 +YNC C31 C(CCHH)2(H)2 +YNC C32 C(CCHH)(CC)(H)2 +YNC C33 C(CCHH)(CH) +YNC C34 C(CC)(H) +YNC HN H(NC[6a]H) +YNC HNA H(NC[6a]H) +YNC HO H(OC[5]) +YNC H1 H(C[6a]N[6a]2) +YNC H4 H(C[5a]N[5a]2) +YNC H5 H(C[5]N[5a]C[5]O[5]) +YNC HN5 H(NCC) +YNC H6 H(C[5]C[5]2O) +YNC HN6 H(NCC) +YNC H7 H(C[5]C[5]2O) +YNC H8 H(C[5]C[5]O[5]C) +YNC H9 H(CC[5]HO) +YNC H9A H(CC[5]HO) +YNC H10 H(CCHO) +YNC H10A H(CCHO) +YNC H12 H(CCHH) +YNC H12A H(CCHH) +YNC H12B H(CCHH) +YNC H13 H(CCHH) +YNC H13A H(CCHH) +YNC H13B H(CCHH) +YNC HO13 H(OC) +YNC H14 H(CCCO) +YNC H16 H(CCHN) +YNC H16A H(CCHN) +YNC H17 H(CCCH) +YNC H17A H(CCCH) +YNC H19 H(CCHN) +YNC H19A H(CCHN) +YNC H20 H(CCHS) +YNC H20A H(CCHS) +YNC H22 H(CCCH) +YNC H22A H(CCCH) +YNC H23 H(CCCH) +YNC H23A H(CCCH) +YNC H24 H(CCCH) +YNC H24A H(CCCH) +YNC H25 H(CCCH) +YNC H25A H(CCCH) +YNC H26 H(CCCH) +YNC H26A H(CCCH) +YNC H27 H(CCCH) +YNC H27A H(CCCH) +YNC H28 H(CCCH) +YNC H28A H(CCCH) +YNC H29 H(CCCH) +YNC H29A H(CCCH) +YNC H30 H(CCCH) +YNC H30A H(CCCH) +YNC H31 H(CCCH) +YNC H31A H(CCCH) +YNC H32 H(CCCH) +YNC H32A H(CCCH) +YNC H34 H(CC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YNC C N SINGLE n 1.330 0.0100 1.330 0.0100 -YNC C C3 DOUBLE y 1.408 0.0100 1.408 0.0100 -YNC C N1 SINGLE y 1.354 0.0100 1.354 0.0100 -YNC O C6 SINGLE n 1.411 0.0100 1.411 0.0100 -YNC P O1 SINGLE n 1.614 0.0178 1.614 0.0178 -YNC P O3 DOUBLE n 1.517 0.0192 1.517 0.0192 -YNC P O2 SINGLE n 1.517 0.0192 1.517 0.0192 -YNC P O4 SINGLE n 1.517 0.0192 1.517 0.0192 -YNC S C20 SINGLE n 1.809 0.0191 1.809 0.0191 -YNC S C21 SINGLE n 1.762 0.0200 1.762 0.0200 -YNC C1 N1 DOUBLE y 1.339 0.0100 1.339 0.0100 -YNC C1 N2 SINGLE y 1.330 0.0100 1.330 0.0100 -YNC O1 C7 SINGLE n 1.425 0.0152 1.425 0.0152 -YNC P1 O6 DOUBLE n 1.493 0.0122 1.493 0.0122 -YNC P1 O15 SINGLE n 1.493 0.0122 1.493 0.0122 -YNC P1 O7 SINGLE n 1.604 0.0133 1.604 0.0133 -YNC P1 O5 SINGLE n 1.604 0.0133 1.604 0.0133 -YNC C2 C3 SINGLE y 1.381 0.0100 1.381 0.0100 -YNC C2 N4 SINGLE y 1.374 0.0101 1.374 0.0101 -YNC C2 N2 DOUBLE y 1.343 0.0100 1.343 0.0100 -YNC P2 O8 DOUBLE n 1.493 0.0122 1.493 0.0122 -YNC P2 O14 SINGLE n 1.493 0.0122 1.493 0.0122 -YNC P2 O9 SINGLE n 1.604 0.0133 1.604 0.0133 -YNC P2 O7 SINGLE n 1.604 0.0133 1.604 0.0133 -YNC C3 N3 SINGLE y 1.388 0.0100 1.388 0.0100 -YNC N3 C4 DOUBLE y 1.310 0.0100 1.310 0.0100 -YNC C4 N4 SINGLE y 1.372 0.0100 1.372 0.0100 -YNC N4 C5 SINGLE n 1.458 0.0100 1.458 0.0100 -YNC C5 O16 SINGLE n 1.409 0.0100 1.409 0.0100 -YNC C5 C6 SINGLE n 1.525 0.0100 1.525 0.0100 -YNC N5 C16 SINGLE n 1.457 0.0100 1.457 0.0100 -YNC N5 C15 SINGLE n 1.326 0.0100 1.326 0.0100 -YNC O5 C9 SINGLE n 1.450 0.0166 1.450 0.0166 -YNC C6 C7 SINGLE n 1.529 0.0125 1.529 0.0125 -YNC N6 C18 SINGLE n 1.337 0.0118 1.337 0.0118 -YNC N6 C19 SINGLE n 1.455 0.0100 1.455 0.0100 -YNC C7 C8 SINGLE n 1.525 0.0133 1.525 0.0133 -YNC C8 C9 SINGLE n 1.509 0.0100 1.509 0.0100 -YNC C8 O16 SINGLE n 1.451 0.0100 1.451 0.0100 -YNC O9 C10 SINGLE n 1.454 0.0165 1.454 0.0165 -YNC C10 C11 SINGLE n 1.526 0.0108 1.526 0.0108 -YNC O10 C21 DOUBLE n 1.207 0.0100 1.207 0.0100 -YNC C11 C14 SINGLE n 1.532 0.0112 1.532 0.0112 -YNC C11 C13 SINGLE n 1.531 0.0109 1.531 0.0109 -YNC C11 C12 SINGLE n 1.531 0.0109 1.531 0.0109 -YNC O11 C18 DOUBLE n 1.229 0.0102 1.229 0.0102 -YNC O12 C15 DOUBLE n 1.229 0.0102 1.229 0.0102 -YNC O13 C14 SINGLE n 1.419 0.0162 1.419 0.0162 -YNC C14 C15 SINGLE n 1.519 0.0108 1.519 0.0108 -YNC C16 C17 SINGLE n 1.513 0.0195 1.513 0.0195 -YNC C17 C18 SINGLE n 1.514 0.0100 1.514 0.0100 -YNC C19 C20 SINGLE n 1.510 0.0158 1.510 0.0158 -YNC C21 C22 SINGLE n 1.502 0.0151 1.502 0.0151 -YNC C22 C23 SINGLE n 1.497 0.0200 1.497 0.0200 -YNC C23 C24 SINGLE n 1.519 0.0164 1.519 0.0164 -YNC C24 C25 SINGLE n 1.509 0.0200 1.509 0.0200 -YNC C25 C26 SINGLE n 1.509 0.0200 1.509 0.0200 -YNC C26 C27 SINGLE n 1.509 0.0200 1.509 0.0200 -YNC C27 C28 SINGLE n 1.509 0.0200 1.509 0.0200 -YNC C28 C29 SINGLE n 1.509 0.0200 1.509 0.0200 -YNC C29 C30 SINGLE n 1.509 0.0200 1.509 0.0200 -YNC C30 C31 SINGLE n 1.517 0.0200 1.517 0.0200 -YNC C31 C32 SINGLE n 1.524 0.0200 1.524 0.0200 -YNC C32 C33 SINGLE n 1.485 0.0200 1.485 0.0200 -YNC C33 C34 TRIPLE n 1.180 0.0167 1.180 0.0167 -YNC N HN SINGLE n 1.016 0.0100 0.877 0.0200 -YNC N HNA SINGLE n 1.016 0.0100 0.877 0.0200 -YNC O HO SINGLE n 0.970 0.0120 0.849 0.0200 -YNC C1 H1 SINGLE n 1.082 0.0130 0.945 0.0200 -YNC C4 H4 SINGLE n 1.082 0.0130 0.942 0.0170 -YNC C5 H5 SINGLE n 1.089 0.0100 0.984 0.0200 -YNC N5 HN5 SINGLE n 1.016 0.0100 0.872 0.0200 -YNC C6 H6 SINGLE n 1.089 0.0100 0.994 0.0200 -YNC N6 HN6 SINGLE n 1.016 0.0100 0.872 0.0200 -YNC C7 H7 SINGLE n 1.089 0.0100 0.985 0.0119 -YNC C8 H8 SINGLE n 1.089 0.0100 0.981 0.0200 -YNC C9 H9 SINGLE n 1.089 0.0100 0.989 0.0200 -YNC C9 H9A SINGLE n 1.089 0.0100 0.989 0.0200 -YNC C10 H10 SINGLE n 1.089 0.0100 0.978 0.0102 -YNC C10 H10A SINGLE n 1.089 0.0100 0.978 0.0102 -YNC C12 H12 SINGLE n 1.089 0.0100 0.973 0.0146 -YNC C12 H12A SINGLE n 1.089 0.0100 0.973 0.0146 -YNC C12 H12B SINGLE n 1.089 0.0100 0.973 0.0146 -YNC C13 H13 SINGLE n 1.089 0.0100 0.973 0.0146 -YNC C13 H13A SINGLE n 1.089 0.0100 0.973 0.0146 -YNC C13 H13B SINGLE n 1.089 0.0100 0.973 0.0146 -YNC O13 HO13 SINGLE n 0.970 0.0120 0.848 0.0200 -YNC C14 H14 SINGLE n 1.089 0.0100 0.988 0.0129 -YNC C16 H16 SINGLE n 1.089 0.0100 0.980 0.0159 -YNC C16 H16A SINGLE n 1.089 0.0100 0.980 0.0159 -YNC C17 H17 SINGLE n 1.089 0.0100 0.973 0.0156 -YNC C17 H17A SINGLE n 1.089 0.0100 0.973 0.0156 -YNC C19 H19 SINGLE n 1.089 0.0100 0.981 0.0127 -YNC C19 H19A SINGLE n 1.089 0.0100 0.981 0.0127 -YNC C20 H20 SINGLE n 1.089 0.0100 0.978 0.0177 -YNC C20 H20A SINGLE n 1.089 0.0100 0.978 0.0177 -YNC C22 H22 SINGLE n 1.089 0.0100 0.950 0.0162 -YNC C22 H22A SINGLE n 1.089 0.0100 0.950 0.0162 -YNC C23 H23 SINGLE n 1.089 0.0100 0.980 0.0160 -YNC C23 H23A SINGLE n 1.089 0.0100 0.980 0.0160 -YNC C24 H24 SINGLE n 1.089 0.0100 0.981 0.0163 -YNC C24 H24A SINGLE n 1.089 0.0100 0.981 0.0163 -YNC C25 H25 SINGLE n 1.089 0.0100 0.981 0.0163 -YNC C25 H25A SINGLE n 1.089 0.0100 0.981 0.0163 -YNC C26 H26 SINGLE n 1.089 0.0100 0.981 0.0163 -YNC C26 H26A SINGLE n 1.089 0.0100 0.981 0.0163 -YNC C27 H27 SINGLE n 1.089 0.0100 0.981 0.0163 -YNC C27 H27A SINGLE n 1.089 0.0100 0.981 0.0163 -YNC C28 H28 SINGLE n 1.089 0.0100 0.981 0.0163 -YNC C28 H28A SINGLE n 1.089 0.0100 0.981 0.0163 -YNC C29 H29 SINGLE n 1.089 0.0100 0.981 0.0163 -YNC C29 H29A SINGLE n 1.089 0.0100 0.981 0.0163 -YNC C30 H30 SINGLE n 1.089 0.0100 0.981 0.0163 -YNC C30 H30A SINGLE n 1.089 0.0100 0.981 0.0163 -YNC C31 H31 SINGLE n 1.089 0.0100 0.980 0.0146 -YNC C31 H31A SINGLE n 1.089 0.0100 0.980 0.0146 -YNC C32 H32 SINGLE n 1.089 0.0100 0.983 0.0183 -YNC C32 H32A SINGLE n 1.089 0.0100 0.983 0.0183 -YNC C34 H34 SINGLE n 1.048 0.0100 0.950 0.0200 +YNC C N SINGLE n 1.332 0.0107 1.332 0.0107 +YNC C C3 DOUBLE y 1.407 0.0100 1.407 0.0100 +YNC C N1 SINGLE y 1.355 0.0106 1.355 0.0106 +YNC O C6 SINGLE n 1.412 0.0100 1.412 0.0100 +YNC P O1 SINGLE n 1.620 0.0143 1.620 0.0143 +YNC P O3 DOUBLE n 1.521 0.0200 1.521 0.0200 +YNC P O2 SINGLE n 1.521 0.0200 1.521 0.0200 +YNC P O4 SINGLE n 1.521 0.0200 1.521 0.0200 +YNC S C20 SINGLE n 1.807 0.0100 1.807 0.0100 +YNC S C21 SINGLE n 1.772 0.0100 1.772 0.0100 +YNC C1 N1 DOUBLE y 1.338 0.0100 1.338 0.0100 +YNC C1 N2 SINGLE y 1.329 0.0100 1.329 0.0100 +YNC O1 C7 SINGLE n 1.422 0.0162 1.422 0.0162 +YNC P1 O6 DOUBLE n 1.485 0.0100 1.485 0.0100 +YNC P1 O15 SINGLE n 1.485 0.0100 1.485 0.0100 +YNC P1 O7 SINGLE n 1.600 0.0185 1.600 0.0185 +YNC P1 O5 SINGLE n 1.598 0.0100 1.598 0.0100 +YNC C2 C3 SINGLE y 1.382 0.0100 1.382 0.0100 +YNC C2 N4 SINGLE y 1.374 0.0101 1.374 0.0101 +YNC C2 N2 DOUBLE y 1.344 0.0100 1.344 0.0100 +YNC P2 O8 DOUBLE n 1.485 0.0100 1.485 0.0100 +YNC P2 O14 SINGLE n 1.485 0.0100 1.485 0.0100 +YNC P2 O9 SINGLE n 1.592 0.0137 1.592 0.0137 +YNC P2 O7 SINGLE n 1.600 0.0185 1.600 0.0185 +YNC C3 N3 SINGLE y 1.388 0.0100 1.388 0.0100 +YNC N3 C4 DOUBLE y 1.311 0.0100 1.311 0.0100 +YNC C4 N4 SINGLE y 1.371 0.0100 1.371 0.0100 +YNC N4 C5 SINGLE n 1.462 0.0102 1.462 0.0102 +YNC C5 O16 SINGLE n 1.423 0.0100 1.423 0.0100 +YNC C5 C6 SINGLE n 1.528 0.0100 1.528 0.0100 +YNC N5 C16 SINGLE n 1.456 0.0100 1.456 0.0100 +YNC N5 C15 SINGLE n 1.331 0.0100 1.331 0.0100 +YNC O5 C9 SINGLE n 1.445 0.0200 1.445 0.0200 +YNC C6 C7 SINGLE n 1.531 0.0118 1.531 0.0118 +YNC N6 C18 SINGLE n 1.338 0.0100 1.338 0.0100 +YNC N6 C19 SINGLE n 1.456 0.0100 1.456 0.0100 +YNC C7 C8 SINGLE n 1.527 0.0114 1.527 0.0114 +YNC C8 C9 SINGLE n 1.509 0.0100 1.509 0.0100 +YNC C8 O16 SINGLE n 1.444 0.0100 1.444 0.0100 +YNC O9 C10 SINGLE n 1.449 0.0200 1.449 0.0200 +YNC C10 C11 SINGLE n 1.526 0.0197 1.526 0.0197 +YNC O10 C21 DOUBLE n 1.210 0.0100 1.210 0.0100 +YNC C11 C14 SINGLE n 1.558 0.0100 1.558 0.0100 +YNC C11 C13 SINGLE n 1.533 0.0112 1.533 0.0112 +YNC C11 C12 SINGLE n 1.533 0.0112 1.533 0.0112 +YNC O11 C18 DOUBLE n 1.234 0.0183 1.234 0.0183 +YNC O12 C15 DOUBLE n 1.227 0.0169 1.227 0.0169 +YNC O13 C14 SINGLE n 1.418 0.0135 1.418 0.0135 +YNC C14 C15 SINGLE n 1.524 0.0135 1.524 0.0135 +YNC C16 C17 SINGLE n 1.512 0.0191 1.512 0.0191 +YNC C17 C18 SINGLE n 1.511 0.0100 1.511 0.0100 +YNC C19 C20 SINGLE n 1.506 0.0200 1.506 0.0200 +YNC C21 C22 SINGLE n 1.510 0.0100 1.510 0.0100 +YNC C22 C23 SINGLE n 1.517 0.0200 1.517 0.0200 +YNC C23 C24 SINGLE n 1.521 0.0200 1.521 0.0200 +YNC C24 C25 SINGLE n 1.523 0.0122 1.523 0.0122 +YNC C25 C26 SINGLE n 1.523 0.0122 1.523 0.0122 +YNC C26 C27 SINGLE n 1.523 0.0122 1.523 0.0122 +YNC C27 C28 SINGLE n 1.523 0.0122 1.523 0.0122 +YNC C28 C29 SINGLE n 1.523 0.0122 1.523 0.0122 +YNC C29 C30 SINGLE n 1.523 0.0122 1.523 0.0122 +YNC C30 C31 SINGLE n 1.518 0.0200 1.518 0.0200 +YNC C31 C32 SINGLE n 1.523 0.0200 1.523 0.0200 +YNC C32 C33 SINGLE n 1.465 0.0110 1.465 0.0110 +YNC C33 C34 TRIPLE n 1.178 0.0132 1.178 0.0132 +YNC N HN SINGLE n 1.013 0.0120 0.880 0.0200 +YNC N HNA SINGLE n 1.013 0.0120 0.880 0.0200 +YNC O HO SINGLE n 0.972 0.0180 0.839 0.0200 +YNC C1 H1 SINGLE n 1.085 0.0150 0.946 0.0200 +YNC C4 H4 SINGLE n 1.085 0.0150 0.942 0.0168 +YNC C5 H5 SINGLE n 1.092 0.0100 1.016 0.0200 +YNC N5 HN5 SINGLE n 1.013 0.0120 0.874 0.0200 +YNC C6 H6 SINGLE n 1.092 0.0100 0.991 0.0200 +YNC N6 HN6 SINGLE n 1.013 0.0120 0.874 0.0200 +YNC C7 H7 SINGLE n 1.092 0.0100 0.986 0.0150 +YNC C8 H8 SINGLE n 1.092 0.0100 0.990 0.0200 +YNC C9 H9 SINGLE n 1.092 0.0100 0.991 0.0200 +YNC C9 H9A SINGLE n 1.092 0.0100 0.991 0.0200 +YNC C10 H10 SINGLE n 1.092 0.0100 0.978 0.0100 +YNC C10 H10A SINGLE n 1.092 0.0100 0.978 0.0100 +YNC C12 H12 SINGLE n 1.092 0.0100 0.975 0.0146 +YNC C12 H12A SINGLE n 1.092 0.0100 0.975 0.0146 +YNC C12 H12B SINGLE n 1.092 0.0100 0.975 0.0146 +YNC C13 H13 SINGLE n 1.092 0.0100 0.975 0.0146 +YNC C13 H13A SINGLE n 1.092 0.0100 0.975 0.0146 +YNC C13 H13B SINGLE n 1.092 0.0100 0.975 0.0146 +YNC O13 HO13 SINGLE n 0.972 0.0180 0.853 0.0200 +YNC C14 H14 SINGLE n 1.092 0.0100 0.988 0.0199 +YNC C16 H16 SINGLE n 1.092 0.0100 0.979 0.0186 +YNC C16 H16A SINGLE n 1.092 0.0100 0.979 0.0186 +YNC C17 H17 SINGLE n 1.092 0.0100 0.975 0.0155 +YNC C17 H17A SINGLE n 1.092 0.0100 0.975 0.0155 +YNC C19 H19 SINGLE n 1.092 0.0100 1.004 0.0200 +YNC C19 H19A SINGLE n 1.092 0.0100 1.004 0.0200 +YNC C20 H20 SINGLE n 1.092 0.0100 0.982 0.0129 +YNC C20 H20A SINGLE n 1.092 0.0100 0.982 0.0129 +YNC C22 H22 SINGLE n 1.092 0.0100 0.967 0.0120 +YNC C22 H22A SINGLE n 1.092 0.0100 0.967 0.0120 +YNC C23 H23 SINGLE n 1.092 0.0100 0.982 0.0161 +YNC C23 H23A SINGLE n 1.092 0.0100 0.982 0.0161 +YNC C24 H24 SINGLE n 1.092 0.0100 0.982 0.0163 +YNC C24 H24A SINGLE n 1.092 0.0100 0.982 0.0163 +YNC C25 H25 SINGLE n 1.092 0.0100 0.982 0.0163 +YNC C25 H25A SINGLE n 1.092 0.0100 0.982 0.0163 +YNC C26 H26 SINGLE n 1.092 0.0100 0.982 0.0163 +YNC C26 H26A SINGLE n 1.092 0.0100 0.982 0.0163 +YNC C27 H27 SINGLE n 1.092 0.0100 0.982 0.0163 +YNC C27 H27A SINGLE n 1.092 0.0100 0.982 0.0163 +YNC C28 H28 SINGLE n 1.092 0.0100 0.982 0.0163 +YNC C28 H28A SINGLE n 1.092 0.0100 0.982 0.0163 +YNC C29 H29 SINGLE n 1.092 0.0100 0.982 0.0163 +YNC C29 H29A SINGLE n 1.092 0.0100 0.982 0.0163 +YNC C30 H30 SINGLE n 1.092 0.0100 0.982 0.0163 +YNC C30 H30A SINGLE n 1.092 0.0100 0.982 0.0163 +YNC C31 H31 SINGLE n 1.092 0.0100 0.982 0.0149 +YNC C31 H31A SINGLE n 1.092 0.0100 0.982 0.0149 +YNC C32 H32 SINGLE n 1.092 0.0100 0.979 0.0200 +YNC C32 H32A SINGLE n 1.092 0.0100 0.979 0.0200 +YNC C34 H34 SINGLE n 1.044 0.0220 0.953 0.0200 loop_ _chem_comp_angle.comp_id @@ -274,223 +397,223 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YNC N C C3 123.792 1.50 -YNC N C N1 118.799 1.50 -YNC C3 C N1 117.409 1.50 -YNC C N HN 119.723 1.50 -YNC C N HNA 119.723 1.50 -YNC HN N HNA 120.554 1.88 -YNC C6 O HO 109.103 2.13 -YNC O1 P O3 106.518 3.00 -YNC O1 P O2 106.518 3.00 -YNC O1 P O4 106.518 3.00 -YNC O3 P O2 112.139 1.52 -YNC O3 P O4 112.139 1.52 -YNC O2 P O4 112.139 1.52 -YNC C20 S C21 120.000 3.00 -YNC N1 C1 N2 129.332 1.50 -YNC N1 C1 H1 115.313 1.50 -YNC N2 C1 H1 115.355 1.50 -YNC C N1 C1 118.521 1.50 -YNC P O1 C7 109.471 3.00 -YNC O6 P1 O15 118.411 2.35 -YNC O6 P1 O7 108.816 2.14 -YNC O6 P1 O5 109.410 1.50 -YNC O15 P1 O7 108.816 2.14 -YNC O15 P1 O5 109.410 1.50 -YNC O7 P1 O5 101.065 1.97 -YNC C3 C2 N4 105.616 1.50 -YNC C3 C2 N2 126.489 1.50 -YNC N4 C2 N2 127.895 1.50 -YNC C1 N2 C2 110.982 1.50 -YNC O8 P2 O14 118.411 2.35 -YNC O8 P2 O9 107.912 2.57 -YNC O8 P2 O7 108.816 2.14 -YNC O14 P2 O9 107.912 2.57 -YNC O14 P2 O7 108.816 2.14 -YNC O9 P2 O7 101.065 1.97 -YNC C C3 C2 117.270 1.50 -YNC C C3 N3 132.247 1.50 -YNC C2 C3 N3 110.483 1.50 -YNC C3 N3 C4 104.739 1.50 -YNC N3 C4 N4 113.469 1.50 -YNC N3 C4 H4 123.326 1.50 -YNC N4 C4 H4 123.206 1.50 -YNC C2 N4 C4 105.693 1.50 -YNC C2 N4 C5 127.459 1.80 -YNC C4 N4 C5 126.848 1.91 -YNC N4 C5 O16 108.477 1.50 -YNC N4 C5 C6 113.824 1.50 -YNC N4 C5 H5 109.561 1.50 -YNC O16 C5 C6 106.047 1.50 -YNC O16 C5 H5 109.807 1.50 -YNC C6 C5 H5 109.015 1.50 -YNC C16 N5 C15 122.964 1.80 -YNC C16 N5 HN5 118.351 1.90 -YNC C15 N5 HN5 118.685 1.94 -YNC P1 O5 C9 118.553 2.41 -YNC O C6 C5 111.715 2.69 -YNC O C6 C7 112.463 2.73 -YNC O C6 H6 110.448 1.97 -YNC C5 C6 C7 101.388 1.50 -YNC C5 C6 H6 110.636 1.70 -YNC C7 C6 H6 110.255 2.04 -YNC C18 N6 C19 123.437 1.80 -YNC C18 N6 HN6 117.862 2.10 -YNC C19 N6 HN6 118.700 1.83 -YNC O1 C7 C6 110.766 3.00 -YNC O1 C7 C8 110.864 2.31 -YNC O1 C7 H7 110.343 1.64 -YNC C6 C7 C8 102.352 1.50 -YNC C6 C7 H7 110.255 2.04 -YNC C8 C7 H7 110.624 1.81 -YNC P1 O7 P2 132.542 3.00 -YNC C7 C8 C9 114.866 1.63 -YNC C7 C8 O16 105.508 1.50 -YNC C7 C8 H8 109.143 1.50 -YNC C9 C8 O16 109.123 1.50 -YNC C9 C8 H8 108.268 1.50 -YNC O16 C8 H8 108.947 1.50 -YNC O5 C9 C8 109.342 1.50 -YNC O5 C9 H9 109.845 1.50 -YNC O5 C9 H9A 109.845 1.50 -YNC C8 C9 H9 109.624 1.50 -YNC C8 C9 H9A 109.624 1.50 -YNC H9 C9 H9A 108.472 1.50 -YNC P2 O9 C10 119.251 1.51 -YNC O9 C10 C11 108.435 1.69 -YNC O9 C10 H10 109.739 1.50 -YNC O9 C10 H10A 109.739 1.50 -YNC C11 C10 H10 109.473 1.50 -YNC C11 C10 H10A 109.473 1.50 -YNC H10 C10 H10A 108.108 1.50 -YNC C10 C11 C14 111.094 2.85 -YNC C10 C11 C13 109.385 1.50 -YNC C10 C11 C12 109.385 1.50 -YNC C14 C11 C13 109.534 1.52 -YNC C14 C11 C12 109.534 1.52 -YNC C13 C11 C12 108.765 1.50 -YNC C11 C12 H12 109.575 1.50 -YNC C11 C12 H12A 109.575 1.50 -YNC C11 C12 H12B 109.575 1.50 -YNC H12 C12 H12A 109.377 1.50 -YNC H12 C12 H12B 109.377 1.50 -YNC H12A C12 H12B 109.377 1.50 -YNC C11 C13 H13 109.575 1.50 -YNC C11 C13 H13A 109.575 1.50 -YNC C11 C13 H13B 109.575 1.50 -YNC H13 C13 H13A 109.377 1.50 -YNC H13 C13 H13B 109.377 1.50 -YNC H13A C13 H13B 109.377 1.50 -YNC C14 O13 HO13 108.894 3.00 -YNC C11 C14 O13 109.482 3.00 -YNC C11 C14 C15 111.511 2.91 -YNC C11 C14 H14 107.825 1.50 -YNC O13 C14 C15 109.850 1.55 -YNC O13 C14 H14 108.675 1.50 -YNC C15 C14 H14 108.529 1.70 -YNC N5 C15 O12 122.985 1.50 -YNC N5 C15 C14 117.147 1.50 -YNC O12 C15 C14 119.851 1.78 -YNC N5 C16 C17 112.257 1.50 -YNC N5 C16 H16 108.979 1.50 -YNC N5 C16 H16A 108.979 1.50 -YNC C17 C16 H16 108.971 1.50 -YNC C17 C16 H16A 108.971 1.50 -YNC H16 C16 H16A 107.877 1.50 -YNC C5 O16 C8 109.903 1.50 -YNC C16 C17 C18 112.120 2.79 -YNC C16 C17 H17 109.432 1.50 -YNC C16 C17 H17A 109.432 1.50 -YNC C18 C17 H17 108.945 1.50 -YNC C18 C17 H17A 108.945 1.50 -YNC H17 C17 H17A 107.745 2.07 -YNC N6 C18 O11 121.943 1.50 -YNC N6 C18 C17 117.070 1.96 -YNC O11 C18 C17 120.987 1.50 -YNC N6 C19 C20 112.117 1.54 -YNC N6 C19 H19 109.102 1.50 -YNC N6 C19 H19A 109.102 1.50 -YNC C20 C19 H19 109.038 1.50 -YNC C20 C19 H19A 109.038 1.50 -YNC H19 C19 H19A 107.995 1.50 -YNC S C20 C19 112.239 3.00 -YNC S C20 H20 109.066 1.50 -YNC S C20 H20A 109.066 1.50 -YNC C19 C20 H20 108.964 1.50 -YNC C19 C20 H20A 108.964 1.50 -YNC H20 C20 H20A 107.807 1.50 -YNC S C21 O10 122.927 2.65 -YNC S C21 C22 113.307 2.65 -YNC O10 C21 C22 123.766 1.64 -YNC C21 C22 C23 113.932 1.92 -YNC C21 C22 H22 108.026 1.59 -YNC C21 C22 H22A 108.026 1.59 -YNC C23 C22 H22 108.844 1.50 -YNC C23 C22 H22A 108.844 1.50 -YNC H22 C22 H22A 107.705 1.50 -YNC C22 C23 C24 113.146 1.68 -YNC C22 C23 H23 108.915 1.50 -YNC C22 C23 H23A 108.915 1.50 -YNC C24 C23 H23 108.698 1.50 -YNC C24 C23 H23A 108.698 1.50 -YNC H23 C23 H23A 107.646 1.50 -YNC C23 C24 C25 114.243 1.69 -YNC C23 C24 H24 108.698 1.50 -YNC C23 C24 H24A 108.698 1.50 -YNC C25 C24 H24 108.698 1.50 -YNC C25 C24 H24A 108.698 1.50 -YNC H24 C24 H24A 107.646 1.50 -YNC C24 C25 C26 114.243 1.69 -YNC C24 C25 H25 108.698 1.50 -YNC C24 C25 H25A 108.698 1.50 -YNC C26 C25 H25 108.698 1.50 -YNC C26 C25 H25A 108.698 1.50 -YNC H25 C25 H25A 107.646 1.50 -YNC C25 C26 C27 114.243 1.69 -YNC C25 C26 H26 108.698 1.50 -YNC C25 C26 H26A 108.698 1.50 -YNC C27 C26 H26 108.698 1.50 -YNC C27 C26 H26A 108.698 1.50 -YNC H26 C26 H26A 107.646 1.50 -YNC C26 C27 C28 114.243 1.69 -YNC C26 C27 H27 108.698 1.50 -YNC C26 C27 H27A 108.698 1.50 -YNC C28 C27 H27 108.698 1.50 -YNC C28 C27 H27A 108.698 1.50 -YNC H27 C27 H27A 107.646 1.50 -YNC C27 C28 C29 114.243 1.69 -YNC C27 C28 H28 108.698 1.50 -YNC C27 C28 H28A 108.698 1.50 -YNC C29 C28 H28 108.698 1.50 -YNC C29 C28 H28A 108.698 1.50 -YNC H28 C28 H28A 107.646 1.50 -YNC C28 C29 C30 114.243 1.69 -YNC C28 C29 H29 108.698 1.50 -YNC C28 C29 H29A 108.698 1.50 -YNC C30 C29 H29 108.698 1.50 -YNC C30 C29 H29A 108.698 1.50 -YNC H29 C29 H29A 107.646 1.50 -YNC C29 C30 C31 114.243 1.69 -YNC C29 C30 H30 108.698 1.50 -YNC C29 C30 H30A 108.698 1.50 -YNC C31 C30 H30 108.698 1.50 -YNC C31 C30 H30A 108.698 1.50 -YNC H30 C30 H30A 107.646 1.50 -YNC C30 C31 C32 113.671 1.89 -YNC C30 C31 H31 108.698 1.50 -YNC C30 C31 H31A 108.698 1.50 -YNC C32 C31 H31 108.651 1.50 -YNC C32 C31 H31A 108.651 1.50 -YNC H31 C31 H31A 107.646 1.50 -YNC C31 C32 C33 112.608 2.15 -YNC C31 C32 H32 109.246 1.50 -YNC C31 C32 H32A 109.246 1.50 -YNC C33 C32 H32 108.843 1.50 -YNC C33 C32 H32A 108.843 1.50 -YNC H32 C32 H32A 107.879 1.85 -YNC C32 C33 C34 177.570 1.50 -YNC C33 C34 H34 179.884 1.50 +YNC N C C3 123.773 1.50 +YNC N C N1 118.852 1.50 +YNC C3 C N1 117.375 1.50 +YNC C N HN 119.818 3.00 +YNC C N HNA 119.818 3.00 +YNC HN N HNA 120.363 3.00 +YNC C6 O HO 109.217 3.00 +YNC O1 P O3 106.327 3.00 +YNC O1 P O2 106.327 3.00 +YNC O1 P O4 106.327 3.00 +YNC O3 P O2 112.049 3.00 +YNC O3 P O4 112.049 3.00 +YNC O2 P O4 112.049 3.00 +YNC C20 S C21 101.222 1.50 +YNC N1 C1 N2 129.210 1.50 +YNC N1 C1 H1 115.363 1.50 +YNC N2 C1 H1 115.427 1.50 +YNC C N1 C1 118.603 1.50 +YNC P O1 C7 121.582 3.00 +YNC O6 P1 O15 118.805 3.00 +YNC O6 P1 O7 109.053 3.00 +YNC O6 P1 O5 109.340 2.31 +YNC O15 P1 O7 109.053 3.00 +YNC O15 P1 O5 109.340 2.31 +YNC O7 P1 O5 100.137 3.00 +YNC C3 C2 N4 105.797 1.50 +YNC C3 C2 N2 126.355 1.50 +YNC N4 C2 N2 127.848 1.50 +YNC C1 N2 C2 111.101 1.50 +YNC O8 P2 O14 118.805 3.00 +YNC O8 P2 O9 108.662 3.00 +YNC O8 P2 O7 109.053 3.00 +YNC O14 P2 O9 108.662 3.00 +YNC O14 P2 O7 109.053 3.00 +YNC O9 P2 O7 100.260 3.00 +YNC C C3 C2 117.356 1.50 +YNC C C3 N3 131.998 1.50 +YNC C2 C3 N3 110.646 1.50 +YNC C3 N3 C4 103.906 1.50 +YNC N3 C4 N4 113.692 1.50 +YNC N3 C4 H4 123.359 1.50 +YNC N4 C4 H4 122.949 1.50 +YNC C2 N4 C4 105.958 1.50 +YNC C2 N4 C5 126.969 2.94 +YNC C4 N4 C5 127.072 3.00 +YNC N4 C5 O16 108.577 1.50 +YNC N4 C5 C6 113.380 2.77 +YNC N4 C5 H5 109.411 1.50 +YNC O16 C5 C6 106.114 1.65 +YNC O16 C5 H5 109.833 2.53 +YNC C6 C5 H5 109.222 1.50 +YNC C16 N5 C15 122.775 1.66 +YNC C16 N5 HN5 118.270 3.00 +YNC C15 N5 HN5 118.954 3.00 +YNC P1 O5 C9 116.362 1.50 +YNC O C6 C5 110.814 3.00 +YNC O C6 C7 112.059 3.00 +YNC O C6 H6 110.904 1.50 +YNC C5 C6 C7 101.348 1.50 +YNC C5 C6 H6 110.342 1.91 +YNC C7 C6 H6 110.368 2.92 +YNC C18 N6 C19 123.453 3.00 +YNC C18 N6 HN6 118.201 3.00 +YNC C19 N6 HN6 118.345 1.64 +YNC O1 C7 C6 111.755 2.80 +YNC O1 C7 C8 109.279 2.42 +YNC O1 C7 H7 110.576 1.50 +YNC C6 C7 C8 102.511 1.50 +YNC C6 C7 H7 110.368 2.92 +YNC C8 C7 H7 110.726 2.46 +YNC P1 O7 P2 133.108 3.00 +YNC C7 C8 C9 114.817 2.32 +YNC C7 C8 O16 105.543 1.50 +YNC C7 C8 H8 109.150 1.50 +YNC C9 C8 O16 109.154 1.50 +YNC C9 C8 H8 108.351 1.59 +YNC O16 C8 H8 109.120 1.50 +YNC O5 C9 C8 109.454 1.61 +YNC O5 C9 H9 109.882 1.50 +YNC O5 C9 H9A 109.882 1.50 +YNC C8 C9 H9 109.589 1.50 +YNC C8 C9 H9A 109.589 1.50 +YNC H9 C9 H9A 108.471 1.50 +YNC P2 O9 C10 119.008 2.40 +YNC O9 C10 C11 109.394 3.00 +YNC O9 C10 H10 109.524 1.50 +YNC O9 C10 H10A 109.524 1.50 +YNC C11 C10 H10 109.575 1.50 +YNC C11 C10 H10A 109.575 1.50 +YNC H10 C10 H10A 108.155 1.50 +YNC C10 C11 C14 110.837 3.00 +YNC C10 C11 C13 109.045 3.00 +YNC C10 C11 C12 109.045 3.00 +YNC C14 C11 C13 109.335 2.52 +YNC C14 C11 C12 109.335 2.52 +YNC C13 C11 C12 108.612 2.42 +YNC C11 C12 H12 109.460 1.50 +YNC C11 C12 H12A 109.460 1.50 +YNC C11 C12 H12B 109.460 1.50 +YNC H12 C12 H12A 109.371 1.86 +YNC H12 C12 H12B 109.371 1.86 +YNC H12A C12 H12B 109.371 1.86 +YNC C11 C13 H13 109.460 1.50 +YNC C11 C13 H13A 109.460 1.50 +YNC C11 C13 H13B 109.460 1.50 +YNC H13 C13 H13A 109.371 1.86 +YNC H13 C13 H13B 109.371 1.86 +YNC H13A C13 H13B 109.371 1.86 +YNC C14 O13 HO13 108.978 3.00 +YNC C11 C14 O13 109.581 3.00 +YNC C11 C14 C15 111.339 3.00 +YNC C11 C14 H14 107.435 1.50 +YNC O13 C14 C15 110.594 2.83 +YNC O13 C14 H14 108.653 2.04 +YNC C15 C14 H14 108.654 1.51 +YNC N5 C15 O12 123.639 1.50 +YNC N5 C15 C14 116.391 1.50 +YNC O12 C15 C14 119.970 2.13 +YNC N5 C16 C17 112.270 1.50 +YNC N5 C16 H16 108.989 1.50 +YNC N5 C16 H16A 108.989 1.50 +YNC C17 C16 H16 108.999 1.50 +YNC C17 C16 H16A 108.999 1.50 +YNC H16 C16 H16A 107.932 1.94 +YNC C5 O16 C8 109.502 2.85 +YNC C16 C17 C18 112.591 3.00 +YNC C16 C17 H17 109.400 1.50 +YNC C16 C17 H17A 109.400 1.50 +YNC C18 C17 H17 108.923 1.50 +YNC C18 C17 H17A 108.923 1.50 +YNC H17 C17 H17A 107.930 1.50 +YNC N6 C18 O11 122.056 1.50 +YNC N6 C18 C17 116.862 2.82 +YNC O11 C18 C17 121.082 1.50 +YNC N6 C19 C20 111.887 1.67 +YNC N6 C19 H19 109.233 1.50 +YNC N6 C19 H19A 109.233 1.50 +YNC C20 C19 H19 109.083 1.50 +YNC C20 C19 H19A 109.083 1.50 +YNC H19 C19 H19A 108.024 1.50 +YNC S C20 C19 112.631 3.00 +YNC S C20 H20 108.878 1.50 +YNC S C20 H20A 108.878 1.50 +YNC C19 C20 H20 109.027 1.50 +YNC C19 C20 H20A 109.027 1.50 +YNC H20 C20 H20A 107.789 1.50 +YNC S C21 O10 123.024 1.50 +YNC S C21 C22 113.494 1.50 +YNC O10 C21 C22 123.475 1.50 +YNC C21 C22 C23 111.865 1.88 +YNC C21 C22 H22 108.591 2.20 +YNC C21 C22 H22A 108.591 2.20 +YNC C23 C22 H22 109.597 1.50 +YNC C23 C22 H22A 109.597 1.50 +YNC H22 C22 H22A 109.496 1.50 +YNC C22 C23 C24 113.296 3.00 +YNC C22 C23 H23 108.849 1.67 +YNC C22 C23 H23A 108.849 1.67 +YNC C24 C23 H23 108.648 1.50 +YNC C24 C23 H23A 108.648 1.50 +YNC H23 C23 H23A 107.566 1.82 +YNC C23 C24 C25 114.444 3.00 +YNC C23 C24 H24 108.648 1.50 +YNC C23 C24 H24A 108.648 1.50 +YNC C25 C24 H24 108.648 1.50 +YNC C25 C24 H24A 108.648 1.50 +YNC H24 C24 H24A 107.566 1.82 +YNC C24 C25 C26 114.444 3.00 +YNC C24 C25 H25 108.648 1.50 +YNC C24 C25 H25A 108.648 1.50 +YNC C26 C25 H25 108.648 1.50 +YNC C26 C25 H25A 108.648 1.50 +YNC H25 C25 H25A 107.566 1.82 +YNC C25 C26 C27 114.444 3.00 +YNC C25 C26 H26 108.648 1.50 +YNC C25 C26 H26A 108.648 1.50 +YNC C27 C26 H26 108.648 1.50 +YNC C27 C26 H26A 108.648 1.50 +YNC H26 C26 H26A 107.566 1.82 +YNC C26 C27 C28 114.444 3.00 +YNC C26 C27 H27 108.648 1.50 +YNC C26 C27 H27A 108.648 1.50 +YNC C28 C27 H27 108.648 1.50 +YNC C28 C27 H27A 108.648 1.50 +YNC H27 C27 H27A 107.566 1.82 +YNC C27 C28 C29 114.444 3.00 +YNC C27 C28 H28 108.648 1.50 +YNC C27 C28 H28A 108.648 1.50 +YNC C29 C28 H28 108.648 1.50 +YNC C29 C28 H28A 108.648 1.50 +YNC H28 C28 H28A 107.566 1.82 +YNC C28 C29 C30 114.444 3.00 +YNC C28 C29 H29 108.648 1.50 +YNC C28 C29 H29A 108.648 1.50 +YNC C30 C29 H29 108.648 1.50 +YNC C30 C29 H29A 108.648 1.50 +YNC H29 C29 H29A 107.566 1.82 +YNC C29 C30 C31 114.444 3.00 +YNC C29 C30 H30 108.648 1.50 +YNC C29 C30 H30A 108.648 1.50 +YNC C31 C30 H30 108.648 1.50 +YNC C31 C30 H30A 108.648 1.50 +YNC H30 C30 H30A 107.566 1.82 +YNC C30 C31 C32 113.762 2.39 +YNC C30 C31 H31 108.648 1.50 +YNC C30 C31 H31A 108.648 1.50 +YNC C32 C31 H31 108.822 1.50 +YNC C32 C31 H31A 108.822 1.50 +YNC H31 C31 H31A 107.566 1.82 +YNC C31 C32 C33 113.216 3.00 +YNC C31 C32 H32 109.283 1.50 +YNC C31 C32 H32A 109.283 1.50 +YNC C33 C32 H32 108.996 1.50 +YNC C33 C32 H32A 108.996 1.50 +YNC H32 C32 H32A 107.484 3.00 +YNC C32 C33 C34 180.000 3.00 +YNC C33 C34 H34 180.000 3.00 loop_ _chem_comp_tor.comp_id @@ -502,61 +625,59 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -YNC sp2_sp2_1 C3 C N HN 180.000 5.0 2 -YNC const_sp2_sp2_3 N C C3 C2 180.000 5.0 2 -YNC const_24 N C N1 C1 180.000 10.0 2 -YNC sp3_sp3_48 P1 O7 P2 O8 60.000 10.0 3 -YNC sp3_sp3_45 C10 O9 P2 O8 60.000 10.0 3 -YNC const_16 C C3 N3 C4 180.000 10.0 2 -YNC const_17 N4 C4 N3 C3 0.000 10.0 2 -YNC const_19 N3 C4 N4 C2 0.000 10.0 2 -YNC sp2_sp3_1 C2 N4 C5 O16 150.000 10.0 6 -YNC sp3_sp3_53 N4 C5 C6 O 180.000 10.0 3 -YNC sp3_sp3_2 N4 C5 O16 C8 -60.000 10.0 3 -YNC sp2_sp2_9 O12 C15 N5 C16 0.000 5.0 2 -YNC sp2_sp3_8 C15 N5 C16 C17 120.000 10.0 6 -YNC sp3_sp3_58 C8 C9 O5 P1 180.000 10.0 3 -YNC sp3_sp3_20 O C6 C7 O1 -60.000 10.0 3 -YNC sp2_sp2_13 O11 C18 N6 C19 0.000 5.0 2 -YNC sp2_sp3_14 C18 N6 C19 C20 120.000 10.0 6 -YNC sp3_sp3_11 O1 C7 C8 C9 60.000 10.0 3 -YNC sp3_sp3_61 C7 C8 C9 O5 180.000 10.0 3 -YNC sp3_sp3_5 C9 C8 O16 C5 180.000 10.0 3 -YNC sp3_sp3_25 C5 C6 O HO 180.000 10.0 3 -YNC sp3_sp3_70 C11 C10 O9 P2 180.000 10.0 3 -YNC sp3_sp3_73 O9 C10 C11 C14 180.000 10.0 3 -YNC sp3_sp3_103 C10 C11 C12 H12 60.000 10.0 3 -YNC sp3_sp3_91 C10 C11 C13 H13 180.000 10.0 3 -YNC sp3_sp3_85 C10 C11 C14 O13 60.000 10.0 3 -YNC sp3_sp3_109 C11 C14 O13 HO13 180.000 10.0 3 -YNC sp2_sp3_19 N5 C15 C14 C11 0.000 10.0 6 -YNC sp3_sp3_30 C7 O1 P O3 60.000 10.0 3 -YNC sp3_sp3_112 N5 C16 C17 C18 180.000 10.0 3 -YNC sp2_sp3_26 N6 C18 C17 C16 120.000 10.0 6 -YNC sp3_sp3_121 N6 C19 C20 S 180.000 10.0 3 -YNC sp2_sp3_32 S C21 C22 C23 120.000 10.0 6 -YNC sp3_sp3_31 C19 C20 S C21 180.000 10.0 3 -YNC sp2_sp2_5 O10 C21 S C20 180.000 5.0 2 -YNC sp3_sp3_130 C21 C22 C23 C24 180.000 10.0 3 -YNC sp3_sp3_139 C22 C23 C24 C25 180.000 10.0 3 -YNC sp3_sp3_148 C23 C24 C25 C26 180.000 10.0 3 -YNC sp3_sp3_157 C24 C25 C26 C27 180.000 10.0 3 -YNC sp3_sp3_166 C25 C26 C27 C28 180.000 10.0 3 -YNC sp3_sp3_175 C26 C27 C28 C29 180.000 10.0 3 -YNC sp3_sp3_184 C27 C28 C29 C30 180.000 10.0 3 -YNC sp3_sp3_193 C28 C29 C30 C31 180.000 10.0 3 -YNC sp3_sp3_202 C29 C30 C31 C32 180.000 10.0 3 -YNC sp3_sp3_211 C30 C31 C32 C33 180.000 10.0 3 -YNC const_11 N1 C1 N2 C2 0.000 10.0 2 -YNC const_13 N2 C1 N1 C 0.000 10.0 2 -YNC sp3_sp3_220 C34 C33 C32 C31 180.000 10.0 3 -YNC other_tor_1 C32 C33 C34 H34 180.000 10.0 1 -YNC sp3_sp3_34 C6 C7 O1 P 180.000 10.0 3 -YNC sp3_sp3_42 C9 O5 P1 O6 60.000 10.0 3 -YNC sp3_sp3_39 P2 O7 P1 O6 60.000 10.0 3 -YNC const_sp2_sp2_9 C3 C2 N2 C1 0.000 5.0 2 -YNC const_sp2_sp2_6 N4 C2 C3 C 180.000 5.0 2 -YNC const_25 C3 C2 N4 C4 0.000 10.0 2 +YNC sp2_sp2_1 C3 C N HN 180.000 5.0 2 +YNC const_0 N C C3 C2 180.000 0.0 1 +YNC const_1 N C N1 C1 180.000 0.0 1 +YNC sp3_sp3_1 P1 O7 P2 O8 60.000 10.0 3 +YNC sp3_sp3_2 C10 O9 P2 O8 60.000 10.0 3 +YNC const_2 C C3 N3 C4 180.000 0.0 1 +YNC const_3 N4 C4 N3 C3 0.000 0.0 1 +YNC const_4 N3 C4 N4 C2 0.000 0.0 1 +YNC sp2_sp3_1 C2 N4 C5 O16 150.000 20.0 6 +YNC sp3_sp3_3 N4 C5 C6 O 180.000 10.0 3 +YNC sp3_sp3_4 N4 C5 O16 C8 -60.000 10.0 3 +YNC sp2_sp2_2 O12 C15 N5 C16 0.000 5.0 2 +YNC sp2_sp3_2 C15 N5 C16 C17 120.000 20.0 6 +YNC sp3_sp3_5 C8 C9 O5 P1 180.000 10.0 3 +YNC sp3_sp3_6 O C6 C7 O1 -60.000 10.0 3 +YNC sp2_sp2_3 O11 C18 N6 C19 0.000 5.0 2 +YNC sp2_sp3_3 C18 N6 C19 C20 120.000 20.0 6 +YNC sp3_sp3_7 O1 C7 C8 C9 60.000 10.0 3 +YNC sp3_sp3_8 C7 C8 C9 O5 180.000 10.0 3 +YNC sp3_sp3_9 C9 C8 O16 C5 180.000 10.0 3 +YNC sp3_sp3_10 C5 C6 O HO 180.000 10.0 3 +YNC sp3_sp3_11 C11 C10 O9 P2 180.000 10.0 3 +YNC sp3_sp3_12 O9 C10 C11 C14 180.000 10.0 3 +YNC sp3_sp3_13 C10 C11 C12 H12 60.000 10.0 3 +YNC sp3_sp3_14 C10 C11 C13 H13 180.000 10.0 3 +YNC sp3_sp3_15 C10 C11 C14 O13 60.000 10.0 3 +YNC sp3_sp3_16 C11 C14 O13 HO13 180.000 10.0 3 +YNC sp2_sp3_4 N5 C15 C14 C11 0.000 20.0 6 +YNC sp3_sp3_17 C7 O1 P O3 60.000 10.0 3 +YNC sp3_sp3_18 N5 C16 C17 C18 180.000 10.0 3 +YNC sp2_sp3_5 N6 C18 C17 C16 120.000 20.0 6 +YNC sp3_sp3_19 N6 C19 C20 S 180.000 10.0 3 +YNC sp2_sp3_6 S C21 C22 C23 120.000 20.0 6 +YNC sp2_sp3_7 C19 C20 S C21 180.000 20.0 3 +YNC sp2_sp2_4 O10 C21 S C20 180.000 5.0 2 +YNC sp3_sp3_20 C21 C22 C23 C24 180.000 10.0 3 +YNC sp3_sp3_21 C22 C23 C24 C25 180.000 10.0 3 +YNC sp3_sp3_22 C23 C24 C25 C26 180.000 10.0 3 +YNC sp3_sp3_23 C24 C25 C26 C27 180.000 10.0 3 +YNC sp3_sp3_24 C25 C26 C27 C28 180.000 10.0 3 +YNC sp3_sp3_25 C26 C27 C28 C29 180.000 10.0 3 +YNC sp3_sp3_26 C27 C28 C29 C30 180.000 10.0 3 +YNC sp3_sp3_27 C28 C29 C30 C31 180.000 10.0 3 +YNC sp3_sp3_28 C29 C30 C31 C32 180.000 10.0 3 +YNC sp3_sp3_29 C30 C31 C32 C33 180.000 10.0 3 +YNC const_5 N1 C1 N2 C2 0.000 0.0 1 +YNC const_6 N2 C1 N1 C 0.000 0.0 1 +YNC sp3_sp3_30 C6 C7 O1 P 180.000 10.0 3 +YNC sp3_sp3_31 C9 O5 P1 O6 60.000 10.0 3 +YNC sp3_sp3_32 P2 O7 P1 O6 60.000 10.0 3 +YNC const_7 C3 C2 N2 C1 0.000 0.0 1 +YNC const_8 N4 C2 C3 C 180.000 0.0 1 +YNC const_9 C3 C2 N4 C4 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -566,58 +687,86 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -YNC chir_1 P O1 O2 O4 both -YNC chir_2 P1 O7 O5 O15 both -YNC chir_3 P2 O7 O9 O14 both -YNC chir_4 C5 O16 N4 C6 negative -YNC chir_5 C6 O C5 C7 negative -YNC chir_6 C7 O1 C8 C6 positive -YNC chir_7 C8 O16 C7 C9 negative -YNC chir_8 C11 C14 C10 C13 both -YNC chir_9 C14 O13 C15 C11 negative +YNC chir_1 P1 O7 O5 O15 both +YNC chir_2 P2 O7 O9 O14 both +YNC chir_3 C5 O16 N4 C6 negative +YNC chir_4 C6 O C5 C7 negative +YNC chir_5 C7 O1 C8 C6 positive +YNC chir_6 C8 O16 C7 C9 negative +YNC chir_7 C14 O13 C15 C11 negative +YNC chir_8 P O1 O2 O4 both +YNC chir_9 C11 C14 C10 C13 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -YNC plan-1 C 0.020 -YNC plan-1 C1 0.020 -YNC plan-1 C2 0.020 -YNC plan-1 C3 0.020 -YNC plan-1 C4 0.020 -YNC plan-1 C5 0.020 -YNC plan-1 H1 0.020 -YNC plan-1 H4 0.020 -YNC plan-1 N 0.020 -YNC plan-1 N1 0.020 -YNC plan-1 N2 0.020 -YNC plan-1 N3 0.020 -YNC plan-1 N4 0.020 -YNC plan-2 C 0.020 -YNC plan-2 HN 0.020 -YNC plan-2 HNA 0.020 -YNC plan-2 N 0.020 -YNC plan-3 C15 0.020 -YNC plan-3 C16 0.020 -YNC plan-3 HN5 0.020 -YNC plan-3 N5 0.020 -YNC plan-4 C18 0.020 -YNC plan-4 C19 0.020 -YNC plan-4 HN6 0.020 -YNC plan-4 N6 0.020 -YNC plan-5 C14 0.020 -YNC plan-5 C15 0.020 -YNC plan-5 N5 0.020 -YNC plan-5 O12 0.020 -YNC plan-6 C17 0.020 -YNC plan-6 C18 0.020 -YNC plan-6 N6 0.020 -YNC plan-6 O11 0.020 -YNC plan-7 C21 0.020 -YNC plan-7 C22 0.020 -YNC plan-7 O10 0.020 -YNC plan-7 S 0.020 +YNC plan-1 C 0.020 +YNC plan-1 C1 0.020 +YNC plan-1 C2 0.020 +YNC plan-1 C3 0.020 +YNC plan-1 H1 0.020 +YNC plan-1 N 0.020 +YNC plan-1 N1 0.020 +YNC plan-1 N2 0.020 +YNC plan-1 N3 0.020 +YNC plan-1 N4 0.020 +YNC plan-2 C 0.020 +YNC plan-2 C2 0.020 +YNC plan-2 C3 0.020 +YNC plan-2 C4 0.020 +YNC plan-2 C5 0.020 +YNC plan-2 H4 0.020 +YNC plan-2 N2 0.020 +YNC plan-2 N3 0.020 +YNC plan-2 N4 0.020 +YNC plan-3 C 0.020 +YNC plan-3 HN 0.020 +YNC plan-3 HNA 0.020 +YNC plan-3 N 0.020 +YNC plan-4 C15 0.020 +YNC plan-4 C16 0.020 +YNC plan-4 HN5 0.020 +YNC plan-4 N5 0.020 +YNC plan-5 C18 0.020 +YNC plan-5 C19 0.020 +YNC plan-5 HN6 0.020 +YNC plan-5 N6 0.020 +YNC plan-6 C14 0.020 +YNC plan-6 C15 0.020 +YNC plan-6 N5 0.020 +YNC plan-6 O12 0.020 +YNC plan-7 C17 0.020 +YNC plan-7 C18 0.020 +YNC plan-7 N6 0.020 +YNC plan-7 O11 0.020 +YNC plan-8 C21 0.020 +YNC plan-8 C22 0.020 +YNC plan-8 O10 0.020 +YNC plan-8 S 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +YNC ring-1 C YES +YNC ring-1 C1 YES +YNC ring-1 N1 YES +YNC ring-1 C2 YES +YNC ring-1 N2 YES +YNC ring-1 C3 YES +YNC ring-2 C2 YES +YNC ring-2 C3 YES +YNC ring-2 N3 YES +YNC ring-2 C4 YES +YNC ring-2 N4 YES +YNC ring-3 C5 NO +YNC ring-3 C6 NO +YNC ring-3 C7 NO +YNC ring-3 C8 NO +YNC ring-3 O16 NO loop_ _pdbx_chem_comp_descriptor.comp_id @@ -625,20 +774,22 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -YNC SMILES ACDLabs 12.01 O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCCCCCCCCCCC#C -YNC InChI InChI 1.03 InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h1,22-24,28-30,34,45-46H,5-21H2,2-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30+,34-/m1/s1 -YNC InChIKey InChI 1.03 YPDKCQHYDROOAS-QSGBVPJFSA-N -YNC SMILES_CANONICAL CACTVS 3.385 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC#C -YNC SMILES CACTVS 3.385 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC#C -YNC SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC#C)O -YNC SMILES "OpenEye OEToolkits" 1.9.2 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC#C)O +YNC SMILES ACDLabs 12.01 "O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCCCCCCCCCCC#C" +YNC InChI InChI 1.03 +;InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h1,22-24,28-30,34,45-46H,5-21H2,2-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30+,34-/m1/s1 +; +YNC InChIKey InChI 1.03 YPDKCQHYDROOAS-QSGBVPJFSA-N +YNC SMILES_CANONICAL CACTVS 3.385 "CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC#C" +YNC SMILES CACTVS 3.385 "CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC#C" +YNC SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC#C)O" +YNC SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC#C)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -YNC acedrg 243 "dictionary generator" -YNC acedrg_database 11 "data source" -YNC rdkit 2017.03.2 "Chemoinformatics tool" -YNC refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YNC acedrg 326 "dictionary generator" +YNC acedrg_database 12 "data source" +YNC rdkit 2023.03.3 "Chemoinformatics tool" +YNC servalcat 0.4.120 'optimization tool' diff --git a/y/YP1.cif b/y/YP1.cif index f9fe426b4..87f5b1387 100644 --- a/y/YP1.cif +++ b/y/YP1.cif @@ -7,139 +7,199 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -YP1 YP1 2-chloro-6-[(2R)-2-hydroxy-3-{[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino}propoxy]benzonitrile NON-POLYMER 54 29 . +YP1 YP1 "2-chloro-6-[(2R)-2-hydroxy-3-{[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino}propoxy]benzonitrile" NON-POLYMER 54 29 . data_comp_YP1 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YP1 C1 C CH3 0 2.563 -0.262 -1.928 -YP1 O2 O OH1 0 -1.652 1.903 -0.403 -YP1 C2 C CT 0 2.365 0.146 -0.470 -YP1 C14 C CR16 0 5.609 1.072 -1.323 -YP1 C3 C CH3 0 2.574 -1.068 0.433 -YP1 C4 C CH2 0 3.393 1.257 -0.095 -YP1 C5 C CR6 0 4.858 0.873 -0.138 -YP1 C6 C CR16 0 5.489 0.354 0.962 -YP1 C7 C CR66 0 6.859 -0.006 0.934 -YP1 C8 C CR16 0 7.527 -0.553 2.060 -YP1 C10 C CR16 0 9.581 -0.691 0.815 -YP1 C13 C CR16 0 6.933 0.738 -1.390 -YP1 C11 C CR16 0 8.978 -0.168 -0.289 -YP1 C12 C CR66 0 7.597 0.192 -0.266 -YP1 C15 C CH2 0 -0.163 0.053 -0.780 -YP1 CL1 CL CL 0 -8.725 0.262 1.254 -YP1 N1 N NSP 0 -5.596 1.994 2.275 -YP1 O1 O O2 0 -3.742 -0.030 0.253 -YP1 N2 N NT1 0 1.016 0.730 -0.216 -YP1 C9 C CR16 0 8.847 -0.886 2.001 -YP1 C16 C CH1 0 -1.452 0.526 -0.126 -YP1 C17 C CH2 0 -2.634 -0.279 -0.623 -YP1 C18 C CR6 0 -4.982 -0.555 -0.027 -YP1 C19 C CR6 0 -6.062 0.029 0.649 -YP1 C20 C CR6 0 -7.367 -0.449 0.434 -YP1 C21 C CR16 0 -7.585 -1.500 -0.441 -YP1 C22 C CR16 0 -6.515 -2.073 -1.099 -YP1 C23 C CR16 0 -5.221 -1.616 -0.900 -YP1 C24 C CSP 0 -5.820 1.123 1.557 -YP1 H1 H H 0 2.436 0.514 -2.503 -YP1 H2 H H 0 1.918 -0.951 -2.168 -YP1 H3 H H 0 3.461 -0.614 -2.053 -YP1 H4 H H 0 -1.160 2.380 0.096 -YP1 H5 H H 0 5.183 1.431 -2.081 -YP1 H6 H H 0 3.365 -1.558 0.145 -YP1 H7 H H 0 1.800 -1.654 0.384 -YP1 H8 H H 0 2.696 -0.771 1.353 -YP1 H9 H H 0 3.182 1.572 0.810 -YP1 H10 H H 0 3.254 2.015 -0.702 -YP1 H11 H H 0 4.998 0.222 1.751 -YP1 H12 H H 0 7.047 -0.688 2.862 -YP1 H13 H H 0 10.495 -0.925 0.785 -YP1 H14 H H 0 7.410 0.874 -2.192 -YP1 H15 H H 0 9.479 -0.042 -1.080 -YP1 H16 H H 0 -0.083 -0.915 -0.659 -YP1 H17 H H 0 -0.214 0.233 -1.742 -YP1 H18 H H 0 0.910 0.787 0.680 -YP1 H20 H H 0 9.274 -1.249 2.761 -YP1 H21 H H 0 -1.379 0.407 0.855 -YP1 H22 H H 0 -2.864 -0.015 -1.537 -YP1 H23 H H 0 -2.414 -1.233 -0.617 -YP1 H24 H H 0 -8.462 -1.821 -0.586 -YP1 H25 H H 0 -6.667 -2.793 -1.698 -YP1 H26 H H 0 -4.509 -2.025 -1.360 +YP1 C1 C1 C CH3 0 1.488 -1.310 -1.332 +YP1 O2 O1 O OH1 0 -3.726 -0.113 -2.165 +YP1 C2 C2 C CT 0 0.948 -0.216 -0.382 +YP1 C14 C3 C CR16 0 3.708 0.588 1.656 +YP1 C3 C4 C CH3 0 0.607 -0.836 0.997 +YP1 C4 C5 C CH2 0 1.995 0.939 -0.212 +YP1 C5 C6 C CR6 0 3.399 0.604 0.271 +YP1 C6 C7 C CR16 0 4.422 0.381 -0.619 +YP1 C7 C8 C CR66 0 5.733 0.085 -0.189 +YP1 C8 C9 C CR16 0 6.786 -0.173 -1.099 +YP1 C10 C10 C CR16 0 8.315 -0.492 0.719 +YP1 C13 C11 C CR16 0 4.963 0.303 2.104 +YP1 C11 C12 C CR16 0 7.331 -0.248 1.624 +YP1 C12 C13 C CR66 0 6.010 0.047 1.198 +YP1 C15 C14 C CH2 0 -1.439 -0.228 -1.463 +YP1 CL1 CL1 CL CL 0 -9.555 1.855 0.307 +YP1 N1 N1 N NSP 0 -6.476 3.809 0.041 +YP1 O1 O2 O O 0 -4.617 1.092 0.123 +YP1 N2 N2 N N31 0 -0.267 0.515 -0.944 +YP1 C9 C15 C CR16 0 8.040 -0.453 -0.656 +YP1 C16 C16 C CH1 0 -2.767 0.498 -1.313 +YP1 C17 C17 C CH2 0 -3.298 0.496 0.115 +YP1 C18 C18 C CR6 0 -5.798 0.386 0.222 +YP1 C19 C19 C CR6 0 -6.893 1.270 0.219 +YP1 C20 C20 C CR6 0 -8.195 0.773 0.311 +YP1 C21 C21 C CR16 0 -8.412 -0.589 0.405 +YP1 C22 C22 C CR16 0 -7.338 -1.448 0.408 +YP1 C23 C23 C CR16 0 -6.040 -0.983 0.318 +YP1 C24 C24 C CSP 0 -6.661 2.684 0.120 +YP1 H1 H1 H H 0 0.829 -2.022 -1.433 +YP1 H2 H2 H H 0 2.311 -1.690 -0.972 +YP1 H3 H3 H H 0 1.671 -0.919 -2.207 +YP1 H4 H4 H H 0 -3.560 0.044 -3.002 +YP1 H5 H5 H H 0 3.016 0.749 2.280 +YP1 H6 H6 H H 0 1.405 -1.239 1.388 +YP1 H7 H7 H H 0 -0.078 -1.522 0.892 +YP1 H8 H8 H H 0 0.272 -0.141 1.595 +YP1 H9 H9 H H 0 1.615 1.599 0.406 +YP1 H10 H10 H H 0 2.075 1.393 -1.077 +YP1 H11 H11 H H 0 4.235 0.400 -1.543 +YP1 H12 H12 H H 0 6.613 -0.149 -2.027 +YP1 H13 H13 H H 0 9.189 -0.688 1.017 +YP1 H14 H14 H H 0 5.134 0.280 3.031 +YP1 H15 H15 H H 0 7.526 -0.278 2.547 +YP1 H16 H16 H H 0 -1.290 -0.408 -2.416 +YP1 H17 H17 H H 0 -1.503 -1.100 -1.016 +YP1 H18 H18 H H 0 -0.534 1.121 -0.352 +YP1 H20 H20 H H 0 8.730 -0.622 -1.278 +YP1 H21 H21 H H 0 -2.646 1.444 -1.601 +YP1 H22 H22 H H 0 -2.701 1.022 0.692 +YP1 H23 H23 H H 0 -3.329 -0.419 0.469 +YP1 H24 H24 H H 0 -9.291 -0.924 0.467 +YP1 H25 H25 H H 0 -7.490 -2.375 0.473 +YP1 H26 H26 H H 0 -5.324 -1.595 0.323 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YP1 C1 C(CCCN)(H)3 +YP1 O2 O(CCCH)(H) +YP1 C2 C(CC[6a]HH)(CH3)2(NCH) +YP1 C14 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +YP1 C3 C(CCCN)(H)3 +YP1 C4 C(C[6a]C[6a]2)(CCCN)(H)2 +YP1 C5 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CCHH){1|H<1>,2|C<3>} +YP1 C6 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(H){2|H<1>,3|C<3>} +YP1 C7 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{1|C<4>,2|C<3>,3|H<1>} +YP1 C8 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +YP1 C10 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +YP1 C13 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +YP1 C11 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +YP1 C12 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{2|C<3>,4|H<1>} +YP1 C15 C(CCHO)(NCH)(H)2 +YP1 CL1 Cl(C[6a]C[6a]2) +YP1 N1 N(CC[6a]) +YP1 O1 O(C[6a]C[6a]2)(CCHH) +YP1 N2 N(CCHH)(CC3)(H) +YP1 C9 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +YP1 C16 C(CHHN)(CHHO)(OH)(H) +YP1 C17 C(OC[6a])(CCHO)(H)2 +YP1 C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|Cl<1>,1|C<3>,1|H<1>} +YP1 C19 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(CN){1|C<3>,2|H<1>} +YP1 C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(Cl){1|C<3>,1|H<1>,1|O<2>} +YP1 C21 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +YP1 C22 C[6a](C[6a]C[6a]H)2(H){1|Cl<1>,1|C<3>,1|O<2>} +YP1 C23 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|H<1>} +YP1 C24 C(C[6a]C[6a]2)(N) +YP1 H1 H(CCHH) +YP1 H2 H(CCHH) +YP1 H3 H(CCHH) +YP1 H4 H(OC) +YP1 H5 H(C[6a]C[6a]2) +YP1 H6 H(CCHH) +YP1 H7 H(CCHH) +YP1 H8 H(CCHH) +YP1 H9 H(CC[6a]CH) +YP1 H10 H(CC[6a]CH) +YP1 H11 H(C[6a]C[6a,6a]C[6a]) +YP1 H12 H(C[6a]C[6a,6a]C[6a]) +YP1 H13 H(C[6a]C[6a]2) +YP1 H14 H(C[6a]C[6a,6a]C[6a]) +YP1 H15 H(C[6a]C[6a,6a]C[6a]) +YP1 H16 H(CCHN) +YP1 H17 H(CCHN) +YP1 H18 H(NCC) +YP1 H20 H(C[6a]C[6a]2) +YP1 H21 H(CCCO) +YP1 H22 H(CCHO) +YP1 H23 H(CCHO) +YP1 H24 H(C[6a]C[6a]2) +YP1 H25 H(C[6a]C[6a]2) +YP1 H26 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YP1 O2 C16 SINGLE n 1.418 0.0108 1.418 0.0108 -YP1 C16 C17 SINGLE n 1.513 0.0130 1.513 0.0130 -YP1 O1 C17 SINGLE n 1.432 0.0101 1.432 0.0101 -YP1 C15 C16 SINGLE n 1.519 0.0100 1.519 0.0100 -YP1 C22 C23 DOUBLE y 1.382 0.0116 1.382 0.0116 -YP1 C18 C23 SINGLE y 1.387 0.0100 1.387 0.0100 -YP1 C21 C22 SINGLE y 1.376 0.0127 1.376 0.0127 -YP1 C15 N2 SINGLE n 1.466 0.0100 1.466 0.0100 -YP1 O1 C18 SINGLE n 1.369 0.0100 1.369 0.0100 -YP1 C2 N2 SINGLE n 1.485 0.0100 1.485 0.0100 -YP1 C18 C19 DOUBLE y 1.395 0.0100 1.395 0.0100 -YP1 C20 C21 DOUBLE y 1.380 0.0128 1.380 0.0128 -YP1 C1 C2 SINGLE n 1.524 0.0104 1.524 0.0104 -YP1 C2 C4 SINGLE n 1.553 0.0119 1.553 0.0119 -YP1 C2 C3 SINGLE n 1.524 0.0104 1.524 0.0104 -YP1 C19 C20 SINGLE y 1.397 0.0142 1.397 0.0142 -YP1 C19 C24 SINGLE n 1.440 0.0102 1.440 0.0102 -YP1 CL1 C20 SINGLE n 1.738 0.0100 1.738 0.0100 -YP1 C4 C5 SINGLE n 1.512 0.0103 1.512 0.0103 -YP1 N1 C24 TRIPLE n 1.149 0.0200 1.149 0.0200 -YP1 C14 C5 DOUBLE y 1.412 0.0118 1.412 0.0118 -YP1 C5 C6 SINGLE y 1.365 0.0100 1.365 0.0100 -YP1 C14 C13 SINGLE y 1.364 0.0100 1.364 0.0100 -YP1 C6 C7 DOUBLE y 1.413 0.0100 1.413 0.0100 -YP1 C13 C12 DOUBLE y 1.411 0.0135 1.411 0.0135 -YP1 C7 C12 SINGLE y 1.416 0.0107 1.416 0.0107 -YP1 C7 C8 SINGLE y 1.415 0.0105 1.415 0.0105 -YP1 C11 C12 SINGLE y 1.421 0.0157 1.421 0.0157 -YP1 C8 C9 DOUBLE y 1.358 0.0118 1.358 0.0118 -YP1 C10 C11 DOUBLE y 1.358 0.0118 1.358 0.0118 -YP1 C10 C9 SINGLE y 1.402 0.0131 1.402 0.0131 -YP1 C1 H1 SINGLE n 1.089 0.0100 0.974 0.0147 -YP1 C1 H2 SINGLE n 1.089 0.0100 0.974 0.0147 -YP1 C1 H3 SINGLE n 1.089 0.0100 0.974 0.0147 -YP1 O2 H4 SINGLE n 0.970 0.0120 0.848 0.0200 -YP1 C14 H5 SINGLE n 1.082 0.0130 0.941 0.0105 -YP1 C3 H6 SINGLE n 1.089 0.0100 0.974 0.0147 -YP1 C3 H7 SINGLE n 1.089 0.0100 0.974 0.0147 -YP1 C3 H8 SINGLE n 1.089 0.0100 0.974 0.0147 -YP1 C4 H9 SINGLE n 1.089 0.0100 0.981 0.0150 -YP1 C4 H10 SINGLE n 1.089 0.0100 0.981 0.0150 -YP1 C6 H11 SINGLE n 1.082 0.0130 0.939 0.0158 -YP1 C8 H12 SINGLE n 1.082 0.0130 0.944 0.0192 -YP1 C10 H13 SINGLE n 1.082 0.0130 0.944 0.0184 -YP1 C13 H14 SINGLE n 1.082 0.0130 0.943 0.0180 -YP1 C11 H15 SINGLE n 1.082 0.0130 0.944 0.0192 -YP1 C15 H16 SINGLE n 1.089 0.0100 0.980 0.0143 -YP1 C15 H17 SINGLE n 1.089 0.0100 0.980 0.0143 -YP1 N2 H18 SINGLE n 1.036 0.0160 0.902 0.0200 -YP1 C9 H20 SINGLE n 1.082 0.0130 0.944 0.0184 -YP1 C16 H21 SINGLE n 1.089 0.0100 0.991 0.0104 -YP1 C17 H22 SINGLE n 1.089 0.0100 0.979 0.0131 -YP1 C17 H23 SINGLE n 1.089 0.0100 0.979 0.0131 -YP1 C21 H24 SINGLE n 1.082 0.0130 0.945 0.0100 -YP1 C22 H25 SINGLE n 1.082 0.0130 0.949 0.0139 -YP1 C23 H26 SINGLE n 1.082 0.0130 0.942 0.0129 +YP1 O2 C16 SINGLE n 1.418 0.0109 1.418 0.0109 +YP1 C16 C17 SINGLE n 1.510 0.0162 1.510 0.0162 +YP1 O1 C17 SINGLE n 1.440 0.0119 1.440 0.0119 +YP1 C15 C16 SINGLE n 1.512 0.0108 1.512 0.0108 +YP1 C22 C23 DOUBLE y 1.382 0.0125 1.382 0.0125 +YP1 C18 C23 SINGLE y 1.388 0.0100 1.388 0.0100 +YP1 C21 C22 SINGLE y 1.376 0.0133 1.376 0.0133 +YP1 C15 N2 SINGLE n 1.466 0.0100 1.466 0.0100 +YP1 O1 C18 SINGLE n 1.368 0.0123 1.368 0.0123 +YP1 C2 N2 SINGLE n 1.491 0.0146 1.491 0.0146 +YP1 C18 C19 DOUBLE y 1.407 0.0100 1.407 0.0100 +YP1 C20 C21 DOUBLE y 1.383 0.0100 1.383 0.0100 +YP1 C1 C2 SINGLE n 1.526 0.0139 1.526 0.0139 +YP1 C2 C4 SINGLE n 1.552 0.0105 1.552 0.0105 +YP1 C2 C3 SINGLE n 1.526 0.0139 1.526 0.0139 +YP1 C19 C20 SINGLE y 1.398 0.0120 1.398 0.0120 +YP1 C19 C24 SINGLE n 1.436 0.0100 1.436 0.0100 +YP1 CL1 C20 SINGLE n 1.737 0.0100 1.737 0.0100 +YP1 C4 C5 SINGLE n 1.513 0.0100 1.513 0.0100 +YP1 N1 C24 TRIPLE n 1.143 0.0104 1.143 0.0104 +YP1 C14 C5 DOUBLE y 1.409 0.0200 1.409 0.0200 +YP1 C5 C6 SINGLE y 1.372 0.0100 1.372 0.0100 +YP1 C14 C13 SINGLE y 1.364 0.0113 1.364 0.0113 +YP1 C6 C7 DOUBLE y 1.411 0.0105 1.411 0.0105 +YP1 C13 C12 DOUBLE y 1.411 0.0138 1.411 0.0138 +YP1 C7 C12 SINGLE y 1.416 0.0108 1.416 0.0108 +YP1 C7 C8 SINGLE y 1.415 0.0121 1.415 0.0121 +YP1 C11 C12 SINGLE y 1.421 0.0179 1.421 0.0179 +YP1 C8 C9 DOUBLE y 1.359 0.0134 1.359 0.0134 +YP1 C10 C11 DOUBLE y 1.359 0.0134 1.359 0.0134 +YP1 C10 C9 SINGLE y 1.402 0.0144 1.402 0.0144 +YP1 C1 H1 SINGLE n 1.092 0.0100 0.975 0.0146 +YP1 C1 H2 SINGLE n 1.092 0.0100 0.975 0.0146 +YP1 C1 H3 SINGLE n 1.092 0.0100 0.975 0.0146 +YP1 O2 H4 SINGLE n 0.972 0.0180 0.864 0.0200 +YP1 C14 H5 SINGLE n 1.085 0.0150 0.945 0.0100 +YP1 C3 H6 SINGLE n 1.092 0.0100 0.975 0.0146 +YP1 C3 H7 SINGLE n 1.092 0.0100 0.975 0.0146 +YP1 C3 H8 SINGLE n 1.092 0.0100 0.975 0.0146 +YP1 C4 H9 SINGLE n 1.092 0.0100 0.979 0.0128 +YP1 C4 H10 SINGLE n 1.092 0.0100 0.979 0.0128 +YP1 C6 H11 SINGLE n 1.085 0.0150 0.943 0.0200 +YP1 C8 H12 SINGLE n 1.085 0.0150 0.944 0.0200 +YP1 C10 H13 SINGLE n 1.085 0.0150 0.944 0.0200 +YP1 C13 H14 SINGLE n 1.085 0.0150 0.943 0.0168 +YP1 C11 H15 SINGLE n 1.085 0.0150 0.944 0.0200 +YP1 C15 H16 SINGLE n 1.092 0.0100 0.981 0.0171 +YP1 C15 H17 SINGLE n 1.092 0.0100 0.981 0.0171 +YP1 N2 H18 SINGLE n 1.018 0.0520 0.874 0.0200 +YP1 C9 H20 SINGLE n 1.085 0.0150 0.944 0.0200 +YP1 C16 H21 SINGLE n 1.092 0.0100 0.996 0.0200 +YP1 C17 H22 SINGLE n 1.092 0.0100 0.982 0.0101 +YP1 C17 H23 SINGLE n 1.092 0.0100 0.982 0.0101 +YP1 C21 H24 SINGLE n 1.085 0.0150 0.943 0.0100 +YP1 C22 H25 SINGLE n 1.085 0.0150 0.941 0.0151 +YP1 C23 H26 SINGLE n 1.085 0.0150 0.943 0.0166 loop_ _chem_comp_angle.comp_id @@ -148,102 +208,102 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YP1 C2 C1 H1 109.470 1.50 -YP1 C2 C1 H2 109.470 1.50 -YP1 C2 C1 H3 109.470 1.50 -YP1 H1 C1 H2 109.412 1.50 -YP1 H1 C1 H3 109.412 1.50 -YP1 H2 C1 H3 109.412 1.50 -YP1 C16 O2 H4 110.408 2.04 -YP1 N2 C2 C1 109.604 2.97 -YP1 N2 C2 C4 111.883 2.59 -YP1 N2 C2 C3 109.604 2.97 -YP1 C1 C2 C4 109.544 1.50 -YP1 C1 C2 C3 109.912 1.50 -YP1 C4 C2 C3 109.544 1.50 -YP1 C5 C14 C13 121.502 1.50 -YP1 C5 C14 H5 119.025 1.50 -YP1 C13 C14 H5 119.473 1.50 -YP1 C2 C3 H6 109.470 1.50 -YP1 C2 C3 H7 109.470 1.50 -YP1 C2 C3 H8 109.470 1.50 -YP1 H6 C3 H7 109.412 1.50 -YP1 H6 C3 H8 109.412 1.50 -YP1 H7 C3 H8 109.412 1.50 -YP1 C2 C4 C5 114.819 1.50 -YP1 C2 C4 H9 108.454 1.50 -YP1 C2 C4 H10 108.454 1.50 -YP1 C5 C4 H9 108.906 1.50 -YP1 C5 C4 H10 108.906 1.50 -YP1 H9 C4 H10 107.404 1.50 -YP1 C4 C5 C14 120.141 1.50 -YP1 C4 C5 C6 121.221 1.50 -YP1 C14 C5 C6 118.639 1.50 -YP1 C5 C6 C7 121.279 1.50 -YP1 C5 C6 H11 119.396 1.50 -YP1 C7 C6 H11 119.325 1.50 -YP1 C6 C7 C12 118.689 1.50 -YP1 C6 C7 C8 122.537 1.50 -YP1 C12 C7 C8 118.775 1.50 -YP1 C7 C8 C9 120.911 1.50 -YP1 C7 C8 H12 119.431 1.50 -YP1 C9 C8 H12 119.659 1.50 -YP1 C11 C10 C9 120.314 1.50 -YP1 C11 C10 H13 119.871 1.50 -YP1 C9 C10 H13 119.815 1.50 -YP1 C14 C13 C12 121.011 1.50 -YP1 C14 C13 H14 119.582 1.50 -YP1 C12 C13 H14 119.406 1.50 -YP1 C12 C11 C10 120.911 1.50 -YP1 C12 C11 H15 119.431 1.50 -YP1 C10 C11 H15 119.659 1.50 -YP1 C13 C12 C7 118.880 1.50 -YP1 C13 C12 C11 122.345 1.50 -YP1 C7 C12 C11 118.775 1.50 -YP1 C16 C15 N2 110.916 1.50 -YP1 C16 C15 H16 109.093 1.50 -YP1 C16 C15 H17 109.093 1.50 -YP1 N2 C15 H16 109.559 1.50 -YP1 N2 C15 H17 109.559 1.50 -YP1 H16 C15 H17 107.997 1.50 -YP1 C17 O1 C18 118.032 1.50 -YP1 C15 N2 C2 115.917 1.50 -YP1 C15 N2 H18 107.590 1.84 -YP1 C2 N2 H18 107.085 3.00 -YP1 C8 C9 C10 120.314 1.50 -YP1 C8 C9 H20 119.871 1.50 -YP1 C10 C9 H20 119.815 1.50 -YP1 O2 C16 C17 109.201 3.00 -YP1 O2 C16 C15 109.290 2.07 -YP1 O2 C16 H21 108.395 1.50 -YP1 C17 C16 C15 111.094 2.85 -YP1 C17 C16 H21 108.439 1.50 -YP1 C15 C16 H21 108.552 1.50 -YP1 C16 C17 O1 107.433 2.98 -YP1 C16 C17 H22 110.231 1.50 -YP1 C16 C17 H23 110.231 1.50 -YP1 O1 C17 H22 109.978 1.50 -YP1 O1 C17 H23 109.978 1.50 -YP1 H22 C17 H23 108.824 1.50 -YP1 C23 C18 O1 123.987 1.50 -YP1 C23 C18 C19 119.722 1.50 -YP1 O1 C18 C19 116.292 1.50 -YP1 C18 C19 C20 120.094 1.50 -YP1 C18 C19 C24 119.074 1.50 -YP1 C20 C19 C24 120.832 1.50 -YP1 C21 C20 C19 120.115 1.50 -YP1 C21 C20 CL1 119.320 1.50 -YP1 C19 C20 CL1 120.564 1.50 -YP1 C22 C21 C20 119.469 1.50 -YP1 C22 C21 H24 120.378 1.50 -YP1 C20 C21 H24 120.153 1.50 -YP1 C23 C22 C21 120.910 1.50 -YP1 C23 C22 H25 119.481 1.50 -YP1 C21 C22 H25 119.609 1.50 -YP1 C22 C23 C18 119.691 1.50 -YP1 C22 C23 H26 120.190 1.50 -YP1 C18 C23 H26 120.119 1.50 -YP1 C19 C24 N1 177.968 1.50 +YP1 C2 C1 H1 109.471 1.50 +YP1 C2 C1 H2 109.471 1.50 +YP1 C2 C1 H3 109.471 1.50 +YP1 H1 C1 H2 109.381 1.55 +YP1 H1 C1 H3 109.381 1.55 +YP1 H2 C1 H3 109.381 1.55 +YP1 C16 O2 H4 109.812 3.00 +YP1 N2 C2 C1 109.539 3.00 +YP1 N2 C2 C4 111.845 3.00 +YP1 N2 C2 C3 109.539 3.00 +YP1 C1 C2 C4 109.818 1.50 +YP1 C1 C2 C3 109.990 1.50 +YP1 C4 C2 C3 109.818 1.50 +YP1 C5 C14 C13 121.562 1.50 +YP1 C5 C14 H5 118.937 1.50 +YP1 C13 C14 H5 119.501 1.50 +YP1 C2 C3 H6 109.471 1.50 +YP1 C2 C3 H7 109.471 1.50 +YP1 C2 C3 H8 109.471 1.50 +YP1 H6 C3 H7 109.381 1.55 +YP1 H6 C3 H8 109.381 1.55 +YP1 H7 C3 H8 109.381 1.55 +YP1 C2 C4 C5 115.083 1.50 +YP1 C2 C4 H9 108.501 1.50 +YP1 C2 C4 H10 108.501 1.50 +YP1 C5 C4 H9 108.878 1.50 +YP1 C5 C4 H10 108.878 1.50 +YP1 H9 C4 H10 107.436 1.50 +YP1 C4 C5 C14 120.257 2.28 +YP1 C4 C5 C6 121.348 1.74 +YP1 C14 C5 C6 118.395 1.50 +YP1 C5 C6 C7 121.196 1.50 +YP1 C5 C6 H11 119.324 1.59 +YP1 C7 C6 H11 119.480 1.50 +YP1 C6 C7 C12 118.783 1.50 +YP1 C6 C7 C8 122.401 1.50 +YP1 C12 C7 C8 118.817 1.50 +YP1 C7 C8 C9 120.878 1.50 +YP1 C7 C8 H12 119.443 1.50 +YP1 C9 C8 H12 119.679 1.50 +YP1 C11 C10 C9 120.306 1.50 +YP1 C11 C10 H13 119.862 1.50 +YP1 C9 C10 H13 119.832 1.50 +YP1 C14 C13 C12 121.091 1.50 +YP1 C14 C13 H14 119.537 1.50 +YP1 C12 C13 H14 119.371 1.50 +YP1 C12 C11 C10 120.878 1.50 +YP1 C12 C11 H15 119.443 1.50 +YP1 C10 C11 H15 119.679 1.50 +YP1 C13 C12 C7 118.973 1.50 +YP1 C13 C12 C11 122.210 1.51 +YP1 C7 C12 C11 118.817 1.50 +YP1 C16 C15 N2 111.208 2.40 +YP1 C16 C15 H16 109.727 1.50 +YP1 C16 C15 H17 109.727 1.50 +YP1 N2 C15 H16 109.559 1.50 +YP1 N2 C15 H17 109.559 1.50 +YP1 H16 C15 H17 108.043 1.50 +YP1 C17 O1 C18 117.683 1.91 +YP1 C15 N2 C2 116.178 1.50 +YP1 C15 N2 H18 107.590 3.00 +YP1 C2 N2 H18 107.738 3.00 +YP1 C8 C9 C10 120.306 1.50 +YP1 C8 C9 H20 119.862 1.50 +YP1 C10 C9 H20 119.832 1.50 +YP1 O2 C16 C17 109.332 3.00 +YP1 O2 C16 C15 109.148 1.58 +YP1 O2 C16 H21 108.656 1.50 +YP1 C17 C16 C15 110.558 3.00 +YP1 C17 C16 H21 108.458 1.50 +YP1 C15 C16 H21 108.805 1.50 +YP1 C16 C17 O1 107.334 3.00 +YP1 C16 C17 H22 110.388 1.50 +YP1 C16 C17 H23 110.388 1.50 +YP1 O1 C17 H22 110.033 1.50 +YP1 O1 C17 H23 110.033 1.50 +YP1 H22 C17 H23 108.521 1.50 +YP1 C23 C18 O1 123.499 2.58 +YP1 C23 C18 C19 119.812 1.50 +YP1 O1 C18 C19 116.689 3.00 +YP1 C18 C19 C20 120.036 1.50 +YP1 C18 C19 C24 119.588 1.50 +YP1 C20 C19 C24 120.376 1.50 +YP1 C21 C20 C19 120.049 1.61 +YP1 C21 C20 CL1 119.376 1.50 +YP1 C19 C20 CL1 120.575 1.50 +YP1 C22 C21 C20 119.373 1.50 +YP1 C22 C21 H24 120.453 1.50 +YP1 C20 C21 H24 120.174 1.50 +YP1 C23 C22 C21 121.084 1.50 +YP1 C23 C22 H25 119.396 1.50 +YP1 C21 C22 H25 119.520 1.50 +YP1 C22 C23 C18 119.647 1.50 +YP1 C22 C23 H26 120.242 1.50 +YP1 C18 C23 H26 120.111 1.50 +YP1 C19 C24 N1 180.000 3.00 loop_ _chem_comp_tor.comp_id @@ -255,35 +315,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -YP1 sp3_sp3_38 H1 C1 C2 N2 -60.000 10.0 3 -YP1 const_sp2_sp2_9 C9 C10 C11 C12 0.000 5.0 2 -YP1 const_13 C11 C10 C9 C8 0.000 10.0 2 -YP1 const_33 C7 C12 C13 C14 0.000 10.0 2 -YP1 const_sp2_sp2_6 C10 C11 C12 C13 180.000 5.0 2 -YP1 sp3_sp3_25 C16 C15 N2 C2 180.000 10.0 3 -YP1 sp3_sp3_16 N2 C15 C16 O2 180.000 10.0 3 -YP1 sp3_sp3_13 C16 C17 O1 C18 180.000 10.0 3 -YP1 sp2_sp2_1 C23 C18 O1 C17 180.000 5.0 2 -YP1 sp3_sp3_1 C17 C16 O2 H4 180.000 10.0 3 -YP1 sp3_sp3_4 O2 C16 C17 O1 180.000 10.0 3 -YP1 const_60 O1 C18 C19 C24 0.000 10.0 2 -YP1 const_39 O1 C18 C23 C22 180.000 10.0 2 -YP1 const_56 C24 C19 C20 CL1 0.000 10.0 2 -YP1 other_tor_1 N1 C24 C19 C18 90.000 10.0 1 -YP1 const_51 CL1 C20 C21 C22 180.000 10.0 2 -YP1 const_45 C20 C21 C22 C23 0.000 10.0 2 -YP1 const_41 C21 C22 C23 C18 0.000 10.0 2 -YP1 sp3_sp3_32 C1 C2 N2 C15 -60.000 10.0 3 -YP1 sp3_sp3_55 N2 C2 C3 H6 180.000 10.0 3 -YP1 sp3_sp3_46 N2 C2 C4 C5 180.000 10.0 3 -YP1 const_61 C12 C13 C14 C5 0.000 10.0 2 -YP1 const_22 C13 C14 C5 C4 180.000 10.0 2 -YP1 sp2_sp3_2 C14 C5 C4 C2 -90.000 10.0 6 -YP1 const_27 C4 C5 C6 C7 180.000 10.0 2 -YP1 const_29 C5 C6 C7 C12 0.000 10.0 2 -YP1 const_sp2_sp2_1 C13 C12 C7 C6 0.000 5.0 2 -YP1 const_67 C6 C7 C8 C9 180.000 10.0 2 -YP1 const_17 C7 C8 C9 C10 0.000 10.0 2 +YP1 sp3_sp3_1 H1 C1 C2 N2 -60.000 10.0 3 +YP1 const_0 C9 C10 C11 C12 0.000 0.0 1 +YP1 const_1 C11 C10 C9 C8 0.000 0.0 1 +YP1 const_2 C7 C12 C13 C14 0.000 0.0 1 +YP1 const_3 C10 C11 C12 C13 180.000 0.0 1 +YP1 sp3_sp3_2 C16 C15 N2 C2 180.000 10.0 3 +YP1 sp3_sp3_3 N2 C15 C16 O2 180.000 10.0 3 +YP1 sp2_sp3_1 C16 C17 O1 C18 180.000 20.0 3 +YP1 sp2_sp2_1 C23 C18 O1 C17 180.000 5.0 2 +YP1 sp3_sp3_4 C17 C16 O2 H4 180.000 10.0 3 +YP1 sp3_sp3_5 O2 C16 C17 O1 180.000 10.0 3 +YP1 const_4 O1 C18 C19 C24 0.000 0.0 1 +YP1 const_5 O1 C18 C23 C22 180.000 0.0 1 +YP1 const_6 C24 C19 C20 CL1 0.000 0.0 1 +YP1 const_7 CL1 C20 C21 C22 180.000 0.0 1 +YP1 const_8 C20 C21 C22 C23 0.000 0.0 1 +YP1 const_9 C21 C22 C23 C18 0.000 0.0 1 +YP1 sp3_sp3_6 C1 C2 N2 C15 -60.000 10.0 3 +YP1 sp3_sp3_7 N2 C2 C3 H6 180.000 10.0 3 +YP1 sp3_sp3_8 N2 C2 C4 C5 180.000 10.0 3 +YP1 const_10 C12 C13 C14 C5 0.000 0.0 1 +YP1 const_11 C13 C14 C5 C4 180.000 0.0 1 +YP1 sp2_sp3_2 C14 C5 C4 C2 -90.000 20.0 6 +YP1 const_12 C4 C5 C6 C7 180.000 0.0 1 +YP1 const_13 C5 C6 C7 C12 0.000 0.0 1 +YP1 const_14 C13 C12 C7 C6 0.000 0.0 1 +YP1 const_15 C6 C7 C8 C9 180.000 0.0 1 +YP1 const_16 C7 C8 C9 C10 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -293,9 +352,9 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -YP1 chir_1 C2 N2 C4 C1 both -YP1 chir_2 C16 O2 C17 C15 negative -YP1 chir_3 N2 C2 C15 H18 both +YP1 chir_1 C16 O2 C17 C15 negative +YP1 chir_2 C2 N2 C4 C1 both +YP1 chir_3 N2 C2 C15 H18 both loop_ _chem_comp_plane_atom.comp_id @@ -306,32 +365,62 @@ YP1 plan-1 C10 0.020 YP1 plan-1 C11 0.020 YP1 plan-1 C12 0.020 YP1 plan-1 C13 0.020 -YP1 plan-1 C14 0.020 -YP1 plan-1 C4 0.020 -YP1 plan-1 C5 0.020 -YP1 plan-1 C6 0.020 -YP1 plan-1 C7 0.020 -YP1 plan-1 C8 0.020 -YP1 plan-1 C9 0.020 -YP1 plan-1 H11 0.020 +YP1 plan-1 C6 0.020 +YP1 plan-1 C7 0.020 +YP1 plan-1 C8 0.020 +YP1 plan-1 C9 0.020 YP1 plan-1 H12 0.020 YP1 plan-1 H13 0.020 -YP1 plan-1 H14 0.020 YP1 plan-1 H15 0.020 YP1 plan-1 H20 0.020 -YP1 plan-1 H5 0.020 -YP1 plan-2 C18 0.020 -YP1 plan-2 C19 0.020 -YP1 plan-2 C20 0.020 -YP1 plan-2 C21 0.020 -YP1 plan-2 C22 0.020 -YP1 plan-2 C23 0.020 -YP1 plan-2 C24 0.020 -YP1 plan-2 CL1 0.020 -YP1 plan-2 H24 0.020 -YP1 plan-2 H25 0.020 -YP1 plan-2 H26 0.020 -YP1 plan-2 O1 0.020 +YP1 plan-2 C11 0.020 +YP1 plan-2 C12 0.020 +YP1 plan-2 C13 0.020 +YP1 plan-2 C14 0.020 +YP1 plan-2 C4 0.020 +YP1 plan-2 C5 0.020 +YP1 plan-2 C6 0.020 +YP1 plan-2 C7 0.020 +YP1 plan-2 C8 0.020 +YP1 plan-2 H11 0.020 +YP1 plan-2 H14 0.020 +YP1 plan-2 H5 0.020 +YP1 plan-3 C18 0.020 +YP1 plan-3 C19 0.020 +YP1 plan-3 C20 0.020 +YP1 plan-3 C21 0.020 +YP1 plan-3 C22 0.020 +YP1 plan-3 C23 0.020 +YP1 plan-3 C24 0.020 +YP1 plan-3 CL1 0.020 +YP1 plan-3 H24 0.020 +YP1 plan-3 H25 0.020 +YP1 plan-3 H26 0.020 +YP1 plan-3 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +YP1 ring-1 C7 YES +YP1 ring-1 C8 YES +YP1 ring-1 C10 YES +YP1 ring-1 C11 YES +YP1 ring-1 C12 YES +YP1 ring-1 C9 YES +YP1 ring-2 C14 YES +YP1 ring-2 C5 YES +YP1 ring-2 C6 YES +YP1 ring-2 C7 YES +YP1 ring-2 C13 YES +YP1 ring-2 C12 YES +YP1 ring-3 C18 YES +YP1 ring-3 C19 YES +YP1 ring-3 C20 YES +YP1 ring-3 C21 YES +YP1 ring-3 C22 YES +YP1 ring-3 C23 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -339,20 +428,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -YP1 SMILES ACDLabs 12.01 N#Cc1c(cccc1Cl)OCC(O)CNC(C)(C)Cc1cc2ccccc2cc1 -YP1 InChI InChI 1.03 InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1 -YP1 InChIKey InChI 1.03 PZUJQWHTIRWCID-HXUWFJFHSA-N -YP1 SMILES_CANONICAL CACTVS 3.385 CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc3cccc(Cl)c3C#N -YP1 SMILES CACTVS 3.385 CC(C)(Cc1ccc2ccccc2c1)NC[CH](O)COc3cccc(Cl)c3C#N -YP1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CC(C)(Cc1ccc2ccccc2c1)NC[C@H](COc3cccc(c3C#N)Cl)O -YP1 SMILES "OpenEye OEToolkits" 2.0.7 CC(C)(Cc1ccc2ccccc2c1)NCC(COc3cccc(c3C#N)Cl)O +YP1 SMILES ACDLabs 12.01 "N#Cc1c(cccc1Cl)OCC(O)CNC(C)(C)Cc1cc2ccccc2cc1" +YP1 InChI InChI 1.03 "InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1" +YP1 InChIKey InChI 1.03 PZUJQWHTIRWCID-HXUWFJFHSA-N +YP1 SMILES_CANONICAL CACTVS 3.385 "CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc3cccc(Cl)c3C#N" +YP1 SMILES CACTVS 3.385 "CC(C)(Cc1ccc2ccccc2c1)NC[CH](O)COc3cccc(Cl)c3C#N" +YP1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(Cc1ccc2ccccc2c1)NC[C@H](COc3cccc(c3C#N)Cl)O" +YP1 SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(Cc1ccc2ccccc2c1)NCC(COc3cccc(c3C#N)Cl)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -YP1 acedrg 243 "dictionary generator" -YP1 acedrg_database 11 "data source" -YP1 rdkit 2017.03.2 "Chemoinformatics tool" -YP1 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YP1 acedrg 326 "dictionary generator" +YP1 acedrg_database 12 "data source" +YP1 rdkit 2023.03.3 "Chemoinformatics tool" +YP1 servalcat 0.4.120 'optimization tool' diff --git a/y/YPE.cif b/y/YPE.cif index 380feff52..e89da2d3b 100644 --- a/y/YPE.cif +++ b/y/YPE.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,126 +7,180 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -YPE YPE "4-[8-(4-hydroxybut-1-yn-1-yl)pyren-1-yl]but-3-yn-1-yl dihydrogen phosphate" NON-POLYMER 47 30 . -# +YPE YPE "4-[8-(4-hydroxybut-1-yn-1-yl)pyren-1-yl]but-3-yn-1-yl dihydrogen phosphate" NON-POLYMER 47 30 . + data_comp_YPE -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YPE OAY O O2 0 6.981 3.332 -14.251 -YPE CAU C CSP 0 8.421 0.957 -16.762 -YPE CAT C CH2 0 2.055 6.289 -18.359 -YPE CAS C CH2 0 1.529 5.842 -19.655 -YPE CAR C CSP 0 2.255 4.661 -20.139 -YPE CAN C CR6 0 8.001 0.419 -18.030 -YPE CAP C CR16 0 8.684 -0.684 -18.552 -YPE CAO C CR16 0 8.317 -1.234 -19.764 -YPE CAM C CR66 0 6.912 0.990 -18.749 -YPE CAL C CR16 0 6.165 2.123 -18.272 -YPE CAK C CR16 0 5.125 2.647 -18.986 -YPE CAD C CR66 0 4.725 2.090 -20.251 -YPE CAF C C 0 5.447 0.963 -20.753 -YPE CAI C C 0 6.538 0.414 -20.003 -YPE CAJ C CR66 0 7.254 -0.711 -20.511 -YPE CAH C CR16 0 6.855 -1.267 -21.774 -YPE CAG C CR16 0 5.827 -0.749 -22.480 -YPE CAE C CR66 0 5.082 0.382 -22.004 -YPE CAB C CR16 0 4.013 0.933 -22.722 -YPE CAA C CR16 0 3.310 2.021 -22.244 -YPE CAC C CR6 0 3.646 2.611 -21.022 -YPE CAQ C CSP 0 2.884 3.744 -20.567 -YPE CAV C CSP 0 8.723 1.435 -15.713 -YPE CAW C CH2 0 9.017 2.051 -14.413 -YPE CAX C CH2 0 8.429 3.425 -14.319 -YPE OAZ O OH1 0 1.361 7.428 -17.862 -YPE OBB O OP -1 6.626 5.589 -13.240 -YPE PBA P P 0 6.113 4.689 -14.348 -YPE OBD O O 0 6.377 5.250 -15.733 -YPE OP3 O OP -1 4.669 4.271 -14.147 -YPE H1 H H 0 3.005 6.509 -18.457 -YPE H2 H H 0 1.978 5.557 -17.712 -YPE H3 H H 0 1.615 6.572 -20.310 -YPE H4 H H 0 0.574 5.625 -19.562 -YPE H5 H H 0 9.404 -1.058 -18.072 -YPE H6 H H 0 8.794 -1.981 -20.098 -YPE H7 H H 0 6.396 2.520 -17.443 -YPE H8 H H 0 4.660 3.394 -18.636 -YPE H9 H H 0 7.323 -2.011 -22.117 -YPE H10 H H 0 5.591 -1.140 -23.307 -YPE H11 H H 0 3.767 0.550 -23.552 -YPE H12 H H 0 2.595 2.370 -22.751 -YPE H13 H H 0 9.991 2.106 -14.289 -YPE H14 H H 0 8.647 1.490 -13.694 -YPE H15 H H 0 8.772 3.875 -13.518 -YPE H16 H H 0 8.693 3.950 -15.105 -YPE H17 H H 0 1.696 7.644 -17.116 +YPE OAY O1 O O2 0 7.025 3.409 -14.198 +YPE CAU C1 C CSP 0 8.376 1.006 -16.765 +YPE CAT C2 C CH2 0 2.054 6.271 -18.377 +YPE CAS C3 C CH2 0 1.527 5.796 -19.664 +YPE CAR C4 C CSP 0 2.278 4.638 -20.161 +YPE CAN C5 C CR6 0 7.984 0.438 -18.024 +YPE CAP C6 C CR16 0 8.675 -0.663 -18.531 +YPE CAO C7 C CR16 0 8.318 -1.226 -19.735 +YPE CAM C8 C CR66 0 6.898 0.989 -18.751 +YPE CAL C9 C CR16 0 6.148 2.116 -18.287 +YPE CAK C10 C CR16 0 5.117 2.622 -19.000 +YPE CAD C11 C CR66 0 4.724 2.056 -20.254 +YPE CAF C12 C C 0 5.448 0.936 -20.745 +YPE CAI C13 C C 0 6.535 0.402 -19.993 +YPE CAJ C14 C CR66 0 7.255 -0.718 -20.487 +YPE CAH C15 C CR16 0 6.863 -1.285 -21.742 +YPE CAG C16 C CR16 0 5.838 -0.782 -22.450 +YPE CAE C17 C CR66 0 5.088 0.345 -21.986 +YPE CAB C18 C CR16 0 4.020 0.883 -22.708 +YPE CAA C19 C CR16 0 3.314 1.968 -22.239 +YPE CAC C20 C CR6 0 3.647 2.566 -21.023 +YPE CAQ C21 C CSP 0 2.894 3.697 -20.558 +YPE CAV C22 C CSP 0 8.681 1.492 -15.719 +YPE CAW C23 C CH2 0 9.039 2.101 -14.433 +YPE CAX C24 C CH2 0 8.467 3.475 -14.302 +YPE OAZ O2 O OH1 0 1.350 7.406 -17.896 +YPE OBB O3 O OP -1 6.589 5.725 -13.275 +YPE PBA P1 P P 0 6.149 4.764 -14.372 +YPE OBD O4 O O 0 6.426 5.297 -15.771 +YPE OP3 OP3 O OP -1 4.702 4.326 -14.204 +YPE H1 H1 H H 0 1.991 5.549 -17.718 +YPE H2 H2 H H 0 3.001 6.501 -18.483 +YPE H3 H3 H H 0 1.577 6.522 -20.319 +YPE H4 H4 H H 0 0.586 5.552 -19.555 +YPE H5 H5 H H 0 9.394 -1.025 -18.046 +YPE H6 H6 H H 0 8.798 -1.969 -20.059 +YPE H7 H7 H H 0 6.373 2.520 -17.466 +YPE H8 H8 H H 0 4.650 3.365 -18.657 +YPE H9 H9 H H 0 7.335 -2.028 -22.077 +YPE H10 H10 H H 0 5.607 -1.180 -23.272 +YPE H11 H11 H H 0 3.778 0.495 -23.531 +YPE H12 H12 H H 0 2.599 2.309 -22.746 +YPE H13 H13 H H 0 10.014 2.146 -14.356 +YPE H14 H14 H H 0 8.705 1.539 -13.704 +YPE H15 H15 H H 0 8.719 4.010 -15.085 +YPE H16 H16 H H 0 8.837 3.908 -13.504 +YPE H17 H17 H H 0 1.685 7.644 -17.157 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YPE OAY O(CCHH)(PO3) +YPE CAU C(C[6a]C[6a,6a]C[6a])(CC) +YPE CAT C(CCHH)(OH)(H)2 +YPE CAS C(CHHO)(CC)(H)2 +YPE CAR C(CC[6a])(CCHH) +YPE CAN C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(CC){2|H<1>,3|C<3>} +YPE CAP C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a,6a]H)(H){3|C<3>} +YPE CAO C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +YPE CAM C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]C)(C[6a]C[6a]H){2|H<1>,4|C<3>} +YPE CAL C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a,6a]H)(H){1|C<2>,4|C<3>} +YPE CAK C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a,6a]H)(H){1|C<2>,4|C<3>} +YPE CAD C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]C)(C[6a]C[6a]H){2|H<1>,4|C<3>} +YPE CAF C[3x6a](C[3x6a]C[6a,6a]2)(C[6a,6a]C[6a]2)2{1|C<2>,3|H<1>,5|C<3>} +YPE CAI C[3x6a](C[3x6a]C[6a,6a]2)(C[6a,6a]C[6a]2)2{1|C<2>,3|H<1>,5|C<3>} +YPE CAJ C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>} +YPE CAH C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,4|C<3>} +YPE CAG C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,4|C<3>} +YPE CAE C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)2{2|H<1>,4|C<3>} +YPE CAB C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +YPE CAA C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a,6a]H)(H){3|C<3>} +YPE CAC C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(CC){2|H<1>,3|C<3>} +YPE CAQ C(C[6a]C[6a,6a]C[6a])(CC) +YPE CAV C(CC[6a])(CCHH) +YPE CAW C(CHHO)(CC)(H)2 +YPE CAX C(CCHH)(OP)(H)2 +YPE OAZ O(CCHH)(H) +YPE OBB O(PO3) +YPE PBA P(OC)(O)3 +YPE OBD O(PO3) +YPE OP3 O(PO3) +YPE H1 H(CCHO) +YPE H2 H(CCHO) +YPE H3 H(CCCH) +YPE H4 H(CCCH) +YPE H5 H(C[6a]C[6a]2) +YPE H6 H(C[6a]C[6a,6a]C[6a]) +YPE H7 H(C[6a]C[6a,6a]C[6a]) +YPE H8 H(C[6a]C[6a,6a]C[6a]) +YPE H9 H(C[6a]C[6a,6a]C[6a]) +YPE H10 H(C[6a]C[6a,6a]C[6a]) +YPE H11 H(C[6a]C[6a,6a]C[6a]) +YPE H12 H(C[6a]C[6a]2) +YPE H13 H(CCCH) +YPE H14 H(CCCH) +YPE H15 H(CCHO) +YPE H16 H(CCHO) +YPE H17 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YPE CAB CAA DOUBLE y 1.377 0.0100 1.377 0.0100 -YPE CAE CAB SINGLE y 1.398 0.0100 1.398 0.0100 -YPE CAA CAC SINGLE y 1.394 0.0100 1.394 0.0100 -YPE CAG CAE DOUBLE y 1.433 0.0100 1.433 0.0100 -YPE CAH CAG SINGLE y 1.345 0.0144 1.345 0.0144 -YPE CAF CAE SINGLE y 1.421 0.0100 1.421 0.0100 -YPE CAT OAZ SINGLE n 1.423 0.0200 1.423 0.0200 -YPE CAT CAS SINGLE n 1.469 0.0200 1.469 0.0200 -YPE CAJ CAH DOUBLE y 1.433 0.0100 1.433 0.0100 -YPE CAC CAQ SINGLE n 1.438 0.0108 1.438 0.0108 -YPE CAD CAC DOUBLE y 1.416 0.0100 1.416 0.0100 -YPE CAR CAQ TRIPLE n 1.192 0.0100 1.192 0.0100 -YPE CAS CAR SINGLE n 1.468 0.0104 1.468 0.0104 -YPE CAD CAF SINGLE y 1.423 0.0100 1.423 0.0100 -YPE CAF CAI DOUBLE y 1.425 0.0107 1.425 0.0107 -YPE CAK CAD SINGLE y 1.433 0.0100 1.433 0.0100 -YPE CAI CAJ SINGLE y 1.421 0.0100 1.421 0.0100 -YPE CAO CAJ SINGLE y 1.398 0.0100 1.398 0.0100 -YPE CAM CAI SINGLE y 1.423 0.0100 1.423 0.0100 -YPE CAP CAO DOUBLE y 1.377 0.0100 1.377 0.0100 -YPE CAL CAK DOUBLE y 1.354 0.0200 1.354 0.0200 -YPE CAM CAL SINGLE y 1.433 0.0100 1.433 0.0100 -YPE CAN CAM DOUBLE y 1.416 0.0100 1.416 0.0100 -YPE CAN CAP SINGLE y 1.394 0.0100 1.394 0.0100 -YPE CAU CAN SINGLE n 1.438 0.0108 1.438 0.0108 -YPE CAU CAV TRIPLE n 1.192 0.0100 1.192 0.0100 -YPE CAV CAW SINGLE n 1.468 0.0104 1.468 0.0104 -YPE CAW CAX SINGLE n 1.497 0.0154 1.497 0.0154 -YPE OAY PBA SINGLE n 1.614 0.0178 1.614 0.0178 -YPE OAY CAX SINGLE n 1.452 0.0165 1.452 0.0165 -YPE PBA OBD DOUBLE n 1.517 0.0192 1.517 0.0192 -YPE OBB PBA SINGLE n 1.517 0.0192 1.517 0.0192 -YPE PBA OP3 SINGLE n 1.517 0.0192 1.517 0.0192 -YPE CAT H1 SINGLE n 1.089 0.0100 0.980 0.0168 -YPE CAT H2 SINGLE n 1.089 0.0100 0.980 0.0168 -YPE CAS H3 SINGLE n 1.089 0.0100 0.984 0.0100 -YPE CAS H4 SINGLE n 1.089 0.0100 0.984 0.0100 -YPE CAP H5 SINGLE n 1.082 0.0130 0.943 0.0105 -YPE CAO H6 SINGLE n 1.082 0.0130 0.947 0.0100 -YPE CAL H7 SINGLE n 1.082 0.0130 0.948 0.0100 -YPE CAK H8 SINGLE n 1.082 0.0130 0.948 0.0100 -YPE CAH H9 SINGLE n 1.082 0.0130 0.944 0.0164 -YPE CAG H10 SINGLE n 1.082 0.0130 0.944 0.0164 -YPE CAB H11 SINGLE n 1.082 0.0130 0.947 0.0100 -YPE CAA H12 SINGLE n 1.082 0.0130 0.943 0.0105 -YPE CAW H13 SINGLE n 1.089 0.0100 0.984 0.0100 -YPE CAW H14 SINGLE n 1.089 0.0100 0.984 0.0100 -YPE CAX H15 SINGLE n 1.089 0.0100 0.981 0.0167 -YPE CAX H16 SINGLE n 1.089 0.0100 0.981 0.0167 -YPE OAZ H17 SINGLE n 0.970 0.0120 0.846 0.0200 +YPE CAB CAA DOUBLE y 1.376 0.0100 1.376 0.0100 +YPE CAE CAB SINGLE y 1.398 0.0111 1.398 0.0111 +YPE CAA CAC SINGLE y 1.395 0.0100 1.395 0.0100 +YPE CAG CAE DOUBLE y 1.432 0.0110 1.432 0.0110 +YPE CAH CAG SINGLE y 1.345 0.0164 1.345 0.0164 +YPE CAF CAE SINGLE y 1.421 0.0100 1.421 0.0100 +YPE CAT OAZ SINGLE n 1.420 0.0200 1.420 0.0200 +YPE CAT CAS SINGLE n 1.469 0.0200 1.469 0.0200 +YPE CAJ CAH DOUBLE y 1.432 0.0110 1.432 0.0110 +YPE CAC CAQ SINGLE n 1.435 0.0100 1.435 0.0100 +YPE CAD CAC DOUBLE y 1.415 0.0100 1.415 0.0100 +YPE CAR CAQ TRIPLE n 1.193 0.0100 1.193 0.0100 +YPE CAS CAR SINGLE n 1.467 0.0100 1.467 0.0100 +YPE CAD CAF SINGLE y 1.421 0.0100 1.421 0.0100 +YPE CAF CAI DOUBLE y 1.425 0.0106 1.425 0.0106 +YPE CAK CAD SINGLE y 1.429 0.0100 1.429 0.0100 +YPE CAI CAJ SINGLE y 1.421 0.0100 1.421 0.0100 +YPE CAO CAJ SINGLE y 1.398 0.0111 1.398 0.0111 +YPE CAM CAI SINGLE y 1.421 0.0100 1.421 0.0100 +YPE CAP CAO DOUBLE y 1.376 0.0100 1.376 0.0100 +YPE CAL CAK DOUBLE y 1.353 0.0200 1.353 0.0200 +YPE CAM CAL SINGLE y 1.429 0.0100 1.429 0.0100 +YPE CAN CAM DOUBLE y 1.415 0.0100 1.415 0.0100 +YPE CAN CAP SINGLE y 1.395 0.0100 1.395 0.0100 +YPE CAU CAN SINGLE n 1.435 0.0100 1.435 0.0100 +YPE CAU CAV TRIPLE n 1.193 0.0100 1.193 0.0100 +YPE CAV CAW SINGLE n 1.467 0.0100 1.467 0.0100 +YPE CAW CAX SINGLE n 1.494 0.0200 1.494 0.0200 +YPE OAY PBA SINGLE n 1.620 0.0143 1.620 0.0143 +YPE OAY CAX SINGLE n 1.442 0.0200 1.442 0.0200 +YPE PBA OBD DOUBLE n 1.521 0.0200 1.521 0.0200 +YPE OBB PBA SINGLE n 1.521 0.0200 1.521 0.0200 +YPE PBA OP3 SINGLE n 1.521 0.0200 1.521 0.0200 +YPE CAT H1 SINGLE n 1.092 0.0100 0.980 0.0164 +YPE CAT H2 SINGLE n 1.092 0.0100 0.980 0.0164 +YPE CAS H3 SINGLE n 1.092 0.0100 0.979 0.0200 +YPE CAS H4 SINGLE n 1.092 0.0100 0.979 0.0200 +YPE CAP H5 SINGLE n 1.085 0.0150 0.940 0.0140 +YPE CAO H6 SINGLE n 1.085 0.0150 0.942 0.0106 +YPE CAL H7 SINGLE n 1.085 0.0150 0.943 0.0131 +YPE CAK H8 SINGLE n 1.085 0.0150 0.943 0.0131 +YPE CAH H9 SINGLE n 1.085 0.0150 0.942 0.0170 +YPE CAG H10 SINGLE n 1.085 0.0150 0.942 0.0170 +YPE CAB H11 SINGLE n 1.085 0.0150 0.942 0.0106 +YPE CAA H12 SINGLE n 1.085 0.0150 0.940 0.0140 +YPE CAW H13 SINGLE n 1.092 0.0100 0.979 0.0200 +YPE CAW H14 SINGLE n 1.092 0.0100 0.979 0.0200 +YPE CAX H15 SINGLE n 1.092 0.0100 0.981 0.0174 +YPE CAX H16 SINGLE n 1.092 0.0100 0.981 0.0174 +YPE OAZ H17 SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -135,90 +188,91 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YPE PBA OAY CAX 118.671 1.50 -YPE CAN CAU CAV 177.290 1.99 -YPE OAZ CAT CAS 112.505 3.00 -YPE OAZ CAT H1 109.258 1.50 -YPE OAZ CAT H2 109.258 1.50 -YPE CAS CAT H1 109.205 1.50 -YPE CAS CAT H2 109.205 1.50 -YPE H1 CAT H2 108.120 1.50 -YPE CAT CAS CAR 110.326 2.62 -YPE CAT CAS H3 109.101 1.50 -YPE CAT CAS H4 109.101 1.50 -YPE CAR CAS H3 108.676 3.00 -YPE CAR CAS H4 108.676 3.00 -YPE H3 CAS H4 107.947 1.50 -YPE CAQ CAR CAS 176.729 1.94 -YPE CAM CAN CAP 119.983 1.50 -YPE CAM CAN CAU 120.203 1.50 -YPE CAP CAN CAU 119.814 1.50 -YPE CAO CAP CAN 120.187 1.50 -YPE CAO CAP H5 119.787 1.50 -YPE CAN CAP H5 120.026 1.50 -YPE CAJ CAO CAP 121.079 1.50 -YPE CAJ CAO H6 119.426 1.50 -YPE CAP CAO H6 119.494 1.50 -YPE CAI CAM CAL 118.695 1.50 -YPE CAI CAM CAN 119.323 1.50 -YPE CAL CAM CAN 121.982 1.50 -YPE CAK CAL CAM 121.396 1.50 -YPE CAK CAL H7 119.393 1.50 -YPE CAM CAL H7 119.211 1.50 -YPE CAD CAK CAL 121.396 1.50 -YPE CAD CAK H8 119.211 1.50 -YPE CAL CAK H8 119.393 1.50 -YPE CAC CAD CAF 119.323 1.50 -YPE CAC CAD CAK 121.982 1.50 -YPE CAF CAD CAK 118.695 1.50 -YPE CAE CAF CAD 120.364 1.50 -YPE CAE CAF CAI 119.918 1.50 -YPE CAD CAF CAI 119.909 1.50 -YPE CAF CAI CAJ 119.918 1.50 -YPE CAF CAI CAM 119.909 1.50 -YPE CAJ CAI CAM 120.364 1.50 -YPE CAH CAJ CAI 118.456 1.50 -YPE CAH CAJ CAO 122.480 1.50 -YPE CAI CAJ CAO 119.064 1.50 -YPE CAG CAH CAJ 121.626 1.50 -YPE CAG CAH H9 119.281 1.50 -YPE CAJ CAH H9 119.093 1.50 -YPE CAE CAG CAH 121.626 1.50 -YPE CAE CAG H10 119.093 1.50 -YPE CAH CAG H10 119.281 1.50 -YPE CAB CAE CAG 122.480 1.50 -YPE CAB CAE CAF 119.064 1.50 -YPE CAG CAE CAF 118.456 1.50 -YPE CAA CAB CAE 121.079 1.50 -YPE CAA CAB H11 119.494 1.50 -YPE CAE CAB H11 119.426 1.50 -YPE CAB CAA CAC 120.187 1.50 -YPE CAB CAA H12 119.787 1.50 -YPE CAC CAA H12 120.026 1.50 -YPE CAA CAC CAQ 119.814 1.50 -YPE CAA CAC CAD 119.983 1.50 -YPE CAQ CAC CAD 120.203 1.50 -YPE CAC CAQ CAR 177.290 1.99 -YPE CAU CAV CAW 176.729 1.94 -YPE CAV CAW CAX 110.326 2.62 -YPE CAV CAW H13 108.676 3.00 -YPE CAV CAW H14 108.676 3.00 -YPE CAX CAW H13 109.071 1.50 -YPE CAX CAW H14 109.071 1.50 -YPE H13 CAW H14 107.947 1.50 -YPE CAW CAX OAY 109.613 1.89 -YPE CAW CAX H15 109.574 1.50 -YPE CAW CAX H16 109.574 1.50 -YPE OAY CAX H15 109.902 1.50 -YPE OAY CAX H16 109.902 1.50 -YPE H15 CAX H16 108.388 1.50 -YPE CAT OAZ H17 108.576 2.78 -YPE OAY PBA OBD 105.795 2.09 -YPE OAY PBA OBB 105.795 2.09 -YPE OAY PBA OP3 105.795 2.09 -YPE OBD PBA OBB 112.864 1.69 -YPE OBD PBA OP3 112.864 1.69 -YPE OBB PBA OP3 112.864 1.69 +YPE PBA OAY CAX 118.751 1.50 +YPE CAN CAU CAV 180.000 3.00 +YPE OAZ CAT CAS 112.222 1.50 +YPE OAZ CAT H1 109.258 1.50 +YPE OAZ CAT H2 109.258 1.50 +YPE CAS CAT H1 109.205 1.50 +YPE CAS CAT H2 109.205 1.50 +YPE H1 CAT H2 108.018 1.50 +YPE CAT CAS CAR 111.502 3.00 +YPE CAT CAS H3 109.101 1.50 +YPE CAT CAS H4 109.101 1.50 +YPE CAR CAS H3 109.376 1.50 +YPE CAR CAS H4 109.376 1.50 +YPE H3 CAS H4 107.920 1.50 +YPE CAQ CAR CAS 180.000 3.00 +YPE CAM CAN CAP 119.768 1.50 +YPE CAM CAN CAU 119.815 1.50 +YPE CAP CAN CAU 120.417 1.50 +YPE CAO CAP CAN 120.219 1.61 +YPE CAO CAP H5 119.815 1.50 +YPE CAN CAP H5 119.965 1.50 +YPE CAJ CAO CAP 121.058 1.50 +YPE CAJ CAO H6 119.444 1.50 +YPE CAP CAO H6 119.498 1.50 +YPE CAI CAM CAL 118.690 1.50 +YPE CAI CAM CAN 119.370 1.50 +YPE CAL CAM CAN 121.939 1.50 +YPE CAK CAL CAM 121.330 1.50 +YPE CAK CAL H7 119.406 1.50 +YPE CAM CAL H7 119.264 1.50 +YPE CAD CAK CAL 121.330 1.50 +YPE CAD CAK H8 119.264 1.50 +YPE CAL CAK H8 119.406 1.50 +YPE CAC CAD CAF 119.370 1.50 +YPE CAC CAD CAK 121.939 1.50 +YPE CAF CAD CAK 118.690 1.50 +YPE CAE CAF CAD 120.462 1.50 +YPE CAE CAF CAI 119.940 1.50 +YPE CAD CAF CAI 119.979 1.50 +YPE CAF CAI CAJ 119.940 1.50 +YPE CAF CAI CAM 119.979 1.50 +YPE CAJ CAI CAM 120.462 1.50 +YPE CAH CAJ CAI 118.432 1.50 +YPE CAH CAJ CAO 122.445 1.50 +YPE CAI CAJ CAO 119.122 1.50 +YPE CAG CAH CAJ 121.627 1.50 +YPE CAG CAH H9 119.269 1.50 +YPE CAJ CAH H9 119.104 1.50 +YPE CAE CAG CAH 121.627 1.50 +YPE CAE CAG H10 119.104 1.50 +YPE CAH CAG H10 119.269 1.50 +YPE CAB CAE CAG 122.445 1.50 +YPE CAB CAE CAF 119.122 1.50 +YPE CAG CAE CAF 118.432 1.50 +YPE CAA CAB CAE 121.058 1.50 +YPE CAA CAB H11 119.498 1.50 +YPE CAE CAB H11 119.444 1.50 +YPE CAB CAA CAC 120.219 1.61 +YPE CAB CAA H12 119.815 1.50 +YPE CAC CAA H12 119.965 1.50 +YPE CAA CAC CAQ 120.417 1.50 +YPE CAA CAC CAD 119.768 1.50 +YPE CAQ CAC CAD 119.815 1.50 +YPE CAC CAQ CAR 180.000 3.00 +YPE CAU CAV CAW 180.000 3.00 +YPE CAV CAW CAX 111.502 3.00 +YPE CAV CAW H13 109.376 1.50 +YPE CAV CAW H14 109.376 1.50 +YPE CAX CAW H13 109.430 2.97 +YPE CAX CAW H14 109.430 2.97 +YPE H13 CAW H14 107.920 1.50 +YPE CAW CAX OAY 109.775 3.00 +YPE CAW CAX H15 109.228 3.00 +YPE CAW CAX H16 109.228 3.00 +YPE OAY CAX H15 109.706 1.50 +YPE OAY CAX H16 109.706 1.50 +YPE H15 CAX H16 108.138 1.50 +YPE CAT OAZ H17 108.921 3.00 +YPE OAY PBA OBD 105.781 3.00 +YPE OAY PBA OBB 105.781 3.00 +YPE OAY PBA OP3 105.781 3.00 +YPE OBD PBA OBB 112.951 3.00 +YPE OBD PBA OP3 112.951 3.00 +YPE OBB PBA OP3 112.951 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -229,36 +283,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -YPE sp3_sp3_31 CAW CAX OAY PBA 180.000 10.0 3 -YPE sp3_sp3_30 CAX OAY PBA OBD 60.000 10.0 3 -YPE const_35 CAC CAD CAK CAL 180.000 10.0 2 -YPE const_29 CAC CAD CAF CAE 0.000 10.0 2 -YPE const_sp2_sp2_3 CAQ CAC CAD CAF 180.000 5.0 2 -YPE const_25 CAE CAF CAI CAJ 0.000 10.0 2 -YPE const_17 CAB CAE CAF CAD 0.000 10.0 2 -YPE const_53 CAF CAI CAJ CAH 0.000 10.0 2 -YPE const_49 CAG CAH CAJ CAI 0.000 10.0 2 -YPE const_45 CAE CAG CAH CAJ 0.000 10.0 2 -YPE const_43 CAB CAE CAG CAH 180.000 10.0 2 -YPE const_14 CAA CAB CAE CAG 180.000 10.0 2 -YPE const_sp2_sp2_9 CAC CAA CAB CAE 0.000 5.0 2 -YPE const_sp2_sp2_6 CAB CAA CAC CAQ 180.000 5.0 2 -YPE other_tor_6 CAN CAU CAV CAW 180.000 10.0 1 -YPE other_tor_4 CAV CAU CAN CAM 90.000 10.0 1 -YPE other_tor_1 CAR CAQ CAC CAA 90.000 10.0 1 -YPE sp3_sp3_16 CAU CAV CAW CAX 180.000 10.0 3 -YPE sp3_sp3_19 CAV CAW CAX OAY 180.000 10.0 3 -YPE sp3_sp3_1 CAS CAT OAZ H17 180.000 10.0 3 -YPE sp3_sp3_4 CAR CAS CAT OAZ 180.000 10.0 3 -YPE sp3_sp3_13 CAQ CAR CAS CAT 180.000 10.0 3 -YPE other_tor_3 CAC CAQ CAR CAS 180.000 10.0 1 -YPE const_75 CAU CAN CAP CAO 180.000 10.0 2 -YPE const_58 CAI CAM CAN CAU 180.000 10.0 2 -YPE const_65 CAJ CAO CAP CAN 0.000 10.0 2 -YPE const_63 CAH CAJ CAO CAP 180.000 10.0 2 -YPE const_21 CAF CAI CAM CAL 0.000 10.0 2 -YPE const_69 CAK CAL CAM CAI 0.000 10.0 2 -YPE const_37 CAD CAK CAL CAM 0.000 10.0 2 +YPE sp3_sp3_1 CAW CAX OAY PBA 180.000 10.0 3 +YPE sp3_sp3_2 CAX OAY PBA OBD 60.000 10.0 3 +YPE const_0 CAC CAD CAK CAL 180.000 0.0 1 +YPE const_1 CAC CAD CAF CAE 0.000 0.0 1 +YPE const_2 CAQ CAC CAD CAF 180.000 0.0 1 +YPE const_3 CAE CAF CAI CAJ 0.000 0.0 1 +YPE const_4 CAB CAE CAF CAD 0.000 0.0 1 +YPE const_5 CAF CAI CAJ CAH 0.000 0.0 1 +YPE const_6 CAG CAH CAJ CAI 0.000 0.0 1 +YPE const_7 CAE CAG CAH CAJ 0.000 0.0 1 +YPE const_8 CAB CAE CAG CAH 180.000 0.0 1 +YPE const_9 CAA CAB CAE CAG 180.000 0.0 1 +YPE const_10 CAC CAA CAB CAE 0.000 0.0 1 +YPE const_11 CAB CAA CAC CAQ 180.000 0.0 1 +YPE sp3_sp3_3 CAV CAW CAX OAY 180.000 10.0 3 +YPE sp3_sp3_4 CAS CAT OAZ H17 180.000 10.0 3 +YPE sp3_sp3_5 CAR CAS CAT OAZ 180.000 10.0 3 +YPE const_12 CAU CAN CAP CAO 180.000 0.0 1 +YPE const_13 CAI CAM CAN CAU 180.000 0.0 1 +YPE const_14 CAJ CAO CAP CAN 0.000 0.0 1 +YPE const_15 CAH CAJ CAO CAP 180.000 0.0 1 +YPE const_16 CAF CAI CAM CAL 0.000 0.0 1 +YPE const_17 CAK CAL CAM CAI 0.000 0.0 1 +YPE const_18 CAD CAK CAL CAM 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -267,79 +316,112 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -YPE chir_1 PBA OAY OBB OP3 both +YPE chir_1 PBA OAY OBB OP3 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -YPE plan-1 CAC 0.020 -YPE plan-1 CAD 0.020 -YPE plan-1 CAE 0.020 -YPE plan-1 CAF 0.020 -YPE plan-1 CAI 0.020 -YPE plan-1 CAJ 0.020 -YPE plan-1 CAK 0.020 -YPE plan-1 CAL 0.020 -YPE plan-1 CAM 0.020 -YPE plan-1 CAN 0.020 -YPE plan-1 H7 0.020 -YPE plan-1 H8 0.020 -YPE plan-2 CAA 0.020 -YPE plan-2 CAB 0.020 -YPE plan-2 CAC 0.020 -YPE plan-2 CAD 0.020 -YPE plan-2 CAE 0.020 -YPE plan-2 CAF 0.020 -YPE plan-2 CAG 0.020 -YPE plan-2 CAI 0.020 -YPE plan-2 CAK 0.020 -YPE plan-2 CAQ 0.020 -YPE plan-2 H11 0.020 -YPE plan-2 H12 0.020 -YPE plan-3 CAB 0.020 -YPE plan-3 CAD 0.020 -YPE plan-3 CAE 0.020 -YPE plan-3 CAF 0.020 -YPE plan-3 CAG 0.020 -YPE plan-3 CAH 0.020 -YPE plan-3 CAI 0.020 -YPE plan-3 CAJ 0.020 -YPE plan-3 CAM 0.020 -YPE plan-3 CAO 0.020 -YPE plan-3 H10 0.020 -YPE plan-3 H9 0.020 -YPE plan-4 CAF 0.020 -YPE plan-4 CAH 0.020 -YPE plan-4 CAI 0.020 -YPE plan-4 CAJ 0.020 -YPE plan-4 CAL 0.020 -YPE plan-4 CAM 0.020 -YPE plan-4 CAN 0.020 -YPE plan-4 CAO 0.020 -YPE plan-4 CAP 0.020 -YPE plan-4 CAU 0.020 -YPE plan-4 H5 0.020 -YPE plan-4 H6 0.020 +YPE plan-1 CAC 0.020 +YPE plan-1 CAD 0.020 +YPE plan-1 CAE 0.020 +YPE plan-1 CAF 0.020 +YPE plan-1 CAI 0.020 +YPE plan-1 CAJ 0.020 +YPE plan-1 CAK 0.020 +YPE plan-1 CAL 0.020 +YPE plan-1 CAM 0.020 +YPE plan-1 CAN 0.020 +YPE plan-1 H7 0.020 +YPE plan-1 H8 0.020 +YPE plan-2 CAA 0.020 +YPE plan-2 CAB 0.020 +YPE plan-2 CAC 0.020 +YPE plan-2 CAD 0.020 +YPE plan-2 CAE 0.020 +YPE plan-2 CAF 0.020 +YPE plan-2 CAG 0.020 +YPE plan-2 CAI 0.020 +YPE plan-2 CAK 0.020 +YPE plan-2 CAQ 0.020 +YPE plan-2 H11 0.020 +YPE plan-2 H12 0.020 +YPE plan-3 CAB 0.020 +YPE plan-3 CAD 0.020 +YPE plan-3 CAE 0.020 +YPE plan-3 CAF 0.020 +YPE plan-3 CAG 0.020 +YPE plan-3 CAH 0.020 +YPE plan-3 CAI 0.020 +YPE plan-3 CAJ 0.020 +YPE plan-3 CAM 0.020 +YPE plan-3 CAO 0.020 +YPE plan-3 H10 0.020 +YPE plan-3 H9 0.020 +YPE plan-4 CAF 0.020 +YPE plan-4 CAH 0.020 +YPE plan-4 CAI 0.020 +YPE plan-4 CAJ 0.020 +YPE plan-4 CAL 0.020 +YPE plan-4 CAM 0.020 +YPE plan-4 CAN 0.020 +YPE plan-4 CAO 0.020 +YPE plan-4 CAP 0.020 +YPE plan-4 CAU 0.020 +YPE plan-4 H5 0.020 +YPE plan-4 H6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +YPE ring-1 CAM YES +YPE ring-1 CAL YES +YPE ring-1 CAK YES +YPE ring-1 CAD YES +YPE ring-1 CAF YES +YPE ring-1 CAI YES +YPE ring-2 CAD YES +YPE ring-2 CAF YES +YPE ring-2 CAE YES +YPE ring-2 CAB YES +YPE ring-2 CAA YES +YPE ring-2 CAC YES +YPE ring-3 CAF YES +YPE ring-3 CAI YES +YPE ring-3 CAJ YES +YPE ring-3 CAH YES +YPE ring-3 CAG YES +YPE ring-3 CAE YES +YPE ring-4 CAN YES +YPE ring-4 CAP YES +YPE ring-4 CAO YES +YPE ring-4 CAM YES +YPE ring-4 CAI YES +YPE ring-4 CAJ YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -YPE SMILES ACDLabs 12.01 O(P(O)(O)=O)CCC#Cc1ccc3c2c1ccc4c2c(cc3)ccc4C#CCCO -YPE InChI InChI 1.03 InChI=1S/C24H19O5P/c25-15-3-1-5-17-7-9-19-11-12-20-10-8-18(6-2-4-16-29-30(26,27)28)22-14-13-21(17)23(19)24(20)22/h7-14,25H,3-4,15-16H2,(H2,26,27,28) -YPE InChIKey InChI 1.03 QWSXKIZRUZWABW-UHFFFAOYSA-N -YPE SMILES_CANONICAL CACTVS 3.385 OCCC#Cc1ccc2ccc3ccc(C#CCCO[P](O)(O)=O)c4ccc1c2c34 -YPE SMILES CACTVS 3.385 OCCC#Cc1ccc2ccc3ccc(C#CCCO[P](O)(O)=O)c4ccc1c2c34 -YPE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 c1cc2ccc(c3c2c4c1ccc(c4cc3)C#CCCO)C#CCCOP(=O)(O)O -YPE SMILES "OpenEye OEToolkits" 2.0.4 c1cc2ccc(c3c2c4c1ccc(c4cc3)C#CCCO)C#CCCOP(=O)(O)O +YPE SMILES ACDLabs 12.01 "O(P(O)(O)=O)CCC#Cc1ccc3c2c1ccc4c2c(cc3)ccc4C#CCCO" +YPE InChI InChI 1.03 "InChI=1S/C24H19O5P/c25-15-3-1-5-17-7-9-19-11-12-20-10-8-18(6-2-4-16-29-30(26,27)28)22-14-13-21(17)23(19)24(20)22/h7-14,25H,3-4,15-16H2,(H2,26,27,28)" +YPE InChIKey InChI 1.03 QWSXKIZRUZWABW-UHFFFAOYSA-N +YPE SMILES_CANONICAL CACTVS 3.385 "OCCC#Cc1ccc2ccc3ccc(C#CCCO[P](O)(O)=O)c4ccc1c2c34" +YPE SMILES CACTVS 3.385 "OCCC#Cc1ccc2ccc3ccc(C#CCCO[P](O)(O)=O)c4ccc1c2c34" +YPE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc2ccc(c3c2c4c1ccc(c4cc3)C#CCCO)C#CCCOP(=O)(O)O" +YPE SMILES "OpenEye OEToolkits" 2.0.4 "c1cc2ccc(c3c2c4c1ccc(c4cc3)C#CCCO)C#CCCOP(=O)(O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -YPE acedrg 243 "dictionary generator" -YPE acedrg_database 11 "data source" -YPE rdkit 2017.03.2 "Chemoinformatics tool" -YPE refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YPE acedrg 326 "dictionary generator" +YPE acedrg_database 12 "data source" +YPE rdkit 2023.03.3 "Chemoinformatics tool" +YPE servalcat 0.4.120 'optimization tool' diff --git a/y/YPF.cif b/y/YPF.cif index 9845b548f..9eec60c35 100644 --- a/y/YPF.cif +++ b/y/YPF.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,121 +7,173 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -YPF YPF "4-[6-(4-oxidanylbut-1-ynyl)phenanthren-3-yl]but-3-ynyl dihydrogen phosphate" NON-POLYMER 45 28 . -# +YPF YPF "4-[6-(4-oxidanylbut-1-ynyl)phenanthren-3-yl]but-3-ynyl dihydrogen phosphate" NON-POLYMER 45 28 . + data_comp_YPF -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YPF OAY O O2 0 -8.806 -31.083 8.604 -YPF CAU C CSP 0 -8.499 -31.767 12.343 -YPF CAT C CH2 0 -8.816 -27.352 19.796 -YPF CAS C CH2 0 -8.269 -28.301 20.775 -YPF CAR C CSP 0 -7.903 -29.568 20.131 -YPF CAN C CR6 0 -7.973 -32.760 13.243 -YPF CAP C CR16 0 -7.590 -34.032 12.745 -YPF CAO C CR16 0 -7.090 -34.984 13.581 -YPF CAM C CR16 0 -7.835 -32.489 14.592 -YPF CAD C CR16 0 -7.489 -32.002 17.570 -YPF CAF C CR66 0 -7.150 -33.224 16.931 -YPF CAI C CR66 0 -7.317 -33.459 15.490 -YPF CAJ C CR66 0 -6.942 -34.727 14.962 -YPF CAH C CR16 0 -6.416 -35.739 15.820 -YPF CAG C CR16 0 -6.262 -35.523 17.141 -YPF CAE C CR66 0 -6.620 -34.274 17.732 -YPF CAB C CR16 0 -6.446 -34.079 19.121 -YPF CAA C CR16 0 -6.781 -32.895 19.705 -YPF CAC C CR6 0 -7.312 -31.831 18.931 -YPF CAQ C CSP 0 -7.660 -30.587 19.567 -YPF CAV C CSP 0 -8.944 -30.989 11.561 -YPF CAW C CH2 0 -9.458 -29.968 10.639 -YPF CAX C CH2 0 -9.939 -30.584 9.362 -YPF OAZ O OH1 0 -9.195 -26.119 20.398 -YPF OBB O OP -1 -9.762 -30.778 6.316 -YPF PBA P P 0 -9.081 -31.813 7.191 -YPF OBD O O 0 -7.718 -32.224 6.666 -YPF O1 O OP -1 -9.973 -32.999 7.505 -YPF H1 H H 0 -9.599 -27.752 19.364 -YPF H2 H H 0 -8.143 -27.179 19.106 -YPF H3 H H 0 -8.940 -28.469 21.475 -YPF H4 H H 0 -7.474 -27.907 21.201 -YPF H5 H H 0 -7.683 -34.220 11.823 -YPF H6 H H 0 -6.839 -35.829 13.234 -YPF H7 H H 0 -8.090 -31.645 14.918 -YPF H8 H H 0 -7.841 -31.294 17.062 -YPF H9 H H 0 -6.170 -36.580 15.449 -YPF H10 H H 0 -5.909 -36.213 17.692 -YPF H11 H H 0 -6.093 -34.781 19.649 -YPF H12 H H 0 -6.659 -32.781 20.635 -YPF H13 H H 0 -8.745 -29.320 10.438 -YPF H14 H H 0 -10.201 -29.485 11.067 -YPF H15 H H 0 -10.556 -31.320 9.564 -YPF H16 H H 0 -10.423 -29.912 8.836 -YPF H17 H H 0 -9.492 -25.605 19.796 +YPF OAY O1 O O2 0 4.041 -3.012 1.289 +YPF CAU C1 C CSP 0 3.267 0.633 2.010 +YPF CAT C2 C CH2 0 -4.724 -3.250 -3.284 +YPF CAS C3 C CH2 0 -3.293 -2.924 -3.204 +YPF CAR C4 C CSP 0 -3.057 -1.674 -2.474 +YPF CAN C5 C CR6 0 2.195 1.585 1.900 +YPF CAP C6 C CR16 0 2.296 2.832 2.559 +YPF CAO C7 C CR16 0 1.286 3.737 2.460 +YPF CAM C8 C CR16 0 1.069 1.293 1.160 +YPF CAD C9 C CR16 0 -1.469 0.759 -0.450 +YPF CAF C10 C CR66 0 -1.217 1.953 0.263 +YPF CAI C11 C CR66 0 -0.000 2.209 1.035 +YPF CAJ C12 C CR66 0 0.128 3.452 1.706 +YPF CAH C13 C CR16 0 -0.911 4.422 1.623 +YPF CAG C14 C CR16 0 -2.028 4.187 0.914 +YPF CAE C15 C CR66 0 -2.216 2.959 0.219 +YPF CAB C16 C CR16 0 -3.403 2.751 -0.514 +YPF CAA C17 C CR16 0 -3.614 1.589 -1.189 +YPF CAC C18 C CR6 0 -2.635 0.568 -1.163 +YPF CAQ C19 C CSP 0 -2.865 -0.657 -1.880 +YPF CAV C20 C CSP 0 4.155 -0.160 2.099 +YPF CAW C21 C CH2 0 5.244 -1.137 2.208 +YPF CAX C22 C CH2 0 5.186 -2.148 1.109 +YPF OAZ O2 O OH1 0 -5.438 -2.333 -4.101 +YPF OBB O3 O OP -1 4.884 -5.045 0.039 +YPF PBA P1 P P 0 3.686 -4.112 0.150 +YPF OBD O4 O O 0 3.411 -3.347 -1.137 +YPF O1 O5 O OP -1 2.447 -4.829 0.664 +YPF H1 H1 H H 0 -4.827 -4.153 -3.649 +YPF H2 H2 H H 0 -5.107 -3.243 -2.382 +YPF H3 H3 H H 0 -2.931 -2.844 -4.110 +YPF H4 H4 H H 0 -2.822 -3.656 -2.755 +YPF H5 H5 H H 0 3.065 3.038 3.068 +YPF H6 H6 H H 0 1.358 4.569 2.902 +YPF H7 H7 H H 0 1.021 0.454 0.727 +YPF H8 H8 H H 0 -0.828 0.065 -0.446 +YPF H9 H9 H H 0 -0.809 5.247 2.077 +YPF H10 H10 H H 0 -2.705 4.848 0.875 +YPF H11 H11 H H 0 -4.060 3.429 -0.535 +YPF H12 H12 H H 0 -4.414 1.465 -1.675 +YPF H13 H13 H H 0 6.104 -0.669 2.173 +YPF H14 H14 H H 0 5.185 -1.593 3.072 +YPF H15 H15 H H 0 5.124 -1.689 0.244 +YPF H16 H16 H H 0 6.009 -2.682 1.114 +YPF H17 H17 H H 0 -6.253 -2.558 -4.118 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YPF OAY O(CCHH)(PO3) +YPF CAU C(C[6a]C[6a]2)(CC) +YPF CAT C(CCHH)(OH)(H)2 +YPF CAS C(CHHO)(CC)(H)2 +YPF CAR C(CC[6a])(CCHH) +YPF CAN C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC){1|H<1>,2|C<3>} +YPF CAP C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +YPF CAO C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +YPF CAM C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]C)(H){1|H<1>,4|C<3>} +YPF CAD C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]C)(H){1|H<1>,4|C<3>} +YPF CAF C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,3|H<1>,4|C<3>} +YPF CAI C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,3|H<1>,4|C<3>} +YPF CAJ C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>} +YPF CAH C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,4|C<3>} +YPF CAG C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,4|C<3>} +YPF CAE C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>} +YPF CAB C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +YPF CAA C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +YPF CAC C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC){1|H<1>,2|C<3>} +YPF CAQ C(C[6a]C[6a]2)(CC) +YPF CAV C(CC[6a])(CCHH) +YPF CAW C(CHHO)(CC)(H)2 +YPF CAX C(CCHH)(OP)(H)2 +YPF OAZ O(CCHH)(H) +YPF OBB O(PO3) +YPF PBA P(OC)(O)3 +YPF OBD O(PO3) +YPF O1 O(PO3) +YPF H1 H(CCHO) +YPF H2 H(CCHO) +YPF H3 H(CCCH) +YPF H4 H(CCCH) +YPF H5 H(C[6a]C[6a]2) +YPF H6 H(C[6a]C[6a,6a]C[6a]) +YPF H7 H(C[6a]C[6a,6a]C[6a]) +YPF H8 H(C[6a]C[6a,6a]C[6a]) +YPF H9 H(C[6a]C[6a,6a]C[6a]) +YPF H10 H(C[6a]C[6a,6a]C[6a]) +YPF H11 H(C[6a]C[6a,6a]C[6a]) +YPF H12 H(C[6a]C[6a]2) +YPF H13 H(CCCH) +YPF H14 H(CCCH) +YPF H15 H(CCHO) +YPF H16 H(CCHO) +YPF H17 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YPF PBA OBD DOUBLE n 1.517 0.0192 1.517 0.0192 -YPF OBB PBA SINGLE n 1.517 0.0192 1.517 0.0192 -YPF OAY PBA SINGLE n 1.614 0.0178 1.614 0.0178 -YPF OAY CAX SINGLE n 1.452 0.0165 1.452 0.0165 -YPF CAW CAX SINGLE n 1.497 0.0154 1.497 0.0154 -YPF CAV CAW SINGLE n 1.468 0.0104 1.468 0.0104 -YPF CAU CAV TRIPLE n 1.190 0.0100 1.190 0.0100 -YPF CAU CAN SINGLE n 1.439 0.0120 1.439 0.0120 -YPF CAN CAP DOUBLE y 1.417 0.0100 1.417 0.0100 -YPF CAP CAO SINGLE y 1.362 0.0100 1.362 0.0100 -YPF CAN CAM SINGLE y 1.378 0.0100 1.378 0.0100 -YPF CAO CAJ DOUBLE y 1.411 0.0100 1.411 0.0100 -YPF CAM CAI DOUBLE y 1.410 0.0101 1.410 0.0101 -YPF CAI CAJ SINGLE y 1.415 0.0100 1.415 0.0100 -YPF CAJ CAH SINGLE y 1.425 0.0100 1.425 0.0100 -YPF CAF CAI SINGLE y 1.456 0.0115 1.456 0.0115 -YPF CAH CAG DOUBLE y 1.346 0.0100 1.346 0.0100 -YPF CAD CAF DOUBLE y 1.410 0.0101 1.410 0.0101 -YPF CAF CAE SINGLE y 1.415 0.0100 1.415 0.0100 -YPF CAG CAE SINGLE y 1.425 0.0100 1.425 0.0100 -YPF CAD CAC SINGLE y 1.378 0.0100 1.378 0.0100 -YPF CAE CAB DOUBLE y 1.411 0.0100 1.411 0.0100 -YPF CAC CAQ SINGLE n 1.439 0.0120 1.439 0.0120 -YPF CAA CAC DOUBLE y 1.417 0.0100 1.417 0.0100 -YPF CAT OAZ SINGLE n 1.423 0.0200 1.423 0.0200 -YPF CAT CAS SINGLE n 1.469 0.0200 1.469 0.0200 -YPF CAB CAA SINGLE y 1.362 0.0100 1.362 0.0100 -YPF CAR CAQ TRIPLE n 1.190 0.0100 1.190 0.0100 -YPF CAS CAR SINGLE n 1.468 0.0104 1.468 0.0104 -YPF PBA O1 SINGLE n 1.517 0.0192 1.517 0.0192 -YPF CAT H1 SINGLE n 1.089 0.0100 0.980 0.0168 -YPF CAT H2 SINGLE n 1.089 0.0100 0.980 0.0168 -YPF CAS H3 SINGLE n 1.089 0.0100 0.984 0.0100 -YPF CAS H4 SINGLE n 1.089 0.0100 0.984 0.0100 -YPF CAP H5 SINGLE n 1.082 0.0130 0.945 0.0184 -YPF CAO H6 SINGLE n 1.082 0.0130 0.947 0.0180 -YPF CAM H7 SINGLE n 1.082 0.0130 0.945 0.0200 -YPF CAD H8 SINGLE n 1.082 0.0130 0.945 0.0200 -YPF CAH H9 SINGLE n 1.082 0.0130 0.951 0.0200 -YPF CAG H10 SINGLE n 1.082 0.0130 0.951 0.0200 -YPF CAB H11 SINGLE n 1.082 0.0130 0.947 0.0180 -YPF CAA H12 SINGLE n 1.082 0.0130 0.945 0.0184 -YPF CAW H13 SINGLE n 1.089 0.0100 0.984 0.0100 -YPF CAW H14 SINGLE n 1.089 0.0100 0.984 0.0100 -YPF CAX H15 SINGLE n 1.089 0.0100 0.981 0.0167 -YPF CAX H16 SINGLE n 1.089 0.0100 0.981 0.0167 -YPF OAZ H17 SINGLE n 0.970 0.0120 0.846 0.0200 +YPF PBA OBD DOUBLE n 1.521 0.0200 1.521 0.0200 +YPF OBB PBA SINGLE n 1.521 0.0200 1.521 0.0200 +YPF OAY PBA SINGLE n 1.620 0.0143 1.620 0.0143 +YPF OAY CAX SINGLE n 1.442 0.0200 1.442 0.0200 +YPF CAW CAX SINGLE n 1.494 0.0200 1.494 0.0200 +YPF CAV CAW SINGLE n 1.467 0.0100 1.467 0.0100 +YPF CAU CAV TRIPLE n 1.193 0.0100 1.193 0.0100 +YPF CAU CAN SINGLE n 1.438 0.0100 1.438 0.0100 +YPF CAN CAP DOUBLE y 1.417 0.0100 1.417 0.0100 +YPF CAP CAO SINGLE y 1.363 0.0100 1.363 0.0100 +YPF CAN CAM SINGLE y 1.379 0.0100 1.379 0.0100 +YPF CAO CAJ DOUBLE y 1.411 0.0100 1.411 0.0100 +YPF CAM CAI DOUBLE y 1.407 0.0100 1.407 0.0100 +YPF CAI CAJ SINGLE y 1.415 0.0100 1.415 0.0100 +YPF CAJ CAH SINGLE y 1.425 0.0117 1.425 0.0117 +YPF CAF CAI SINGLE y 1.455 0.0100 1.455 0.0100 +YPF CAH CAG DOUBLE y 1.347 0.0110 1.347 0.0110 +YPF CAD CAF DOUBLE y 1.407 0.0100 1.407 0.0100 +YPF CAF CAE SINGLE y 1.415 0.0100 1.415 0.0100 +YPF CAG CAE SINGLE y 1.425 0.0117 1.425 0.0117 +YPF CAD CAC SINGLE y 1.379 0.0100 1.379 0.0100 +YPF CAE CAB DOUBLE y 1.411 0.0100 1.411 0.0100 +YPF CAC CAQ SINGLE n 1.438 0.0100 1.438 0.0100 +YPF CAA CAC DOUBLE y 1.417 0.0100 1.417 0.0100 +YPF CAT OAZ SINGLE n 1.420 0.0200 1.420 0.0200 +YPF CAT CAS SINGLE n 1.469 0.0200 1.469 0.0200 +YPF CAB CAA SINGLE y 1.363 0.0100 1.363 0.0100 +YPF CAR CAQ TRIPLE n 1.193 0.0100 1.193 0.0100 +YPF CAS CAR SINGLE n 1.467 0.0100 1.467 0.0100 +YPF PBA O1 SINGLE n 1.521 0.0200 1.521 0.0200 +YPF CAT H1 SINGLE n 1.092 0.0100 0.980 0.0164 +YPF CAT H2 SINGLE n 1.092 0.0100 0.980 0.0164 +YPF CAS H3 SINGLE n 1.092 0.0100 0.979 0.0200 +YPF CAS H4 SINGLE n 1.092 0.0100 0.979 0.0200 +YPF CAP H5 SINGLE n 1.085 0.0150 0.944 0.0182 +YPF CAO H6 SINGLE n 1.085 0.0150 0.944 0.0132 +YPF CAM H7 SINGLE n 1.085 0.0150 0.947 0.0102 +YPF CAD H8 SINGLE n 1.085 0.0150 0.947 0.0102 +YPF CAH H9 SINGLE n 1.085 0.0150 0.947 0.0200 +YPF CAG H10 SINGLE n 1.085 0.0150 0.947 0.0200 +YPF CAB H11 SINGLE n 1.085 0.0150 0.944 0.0132 +YPF CAA H12 SINGLE n 1.085 0.0150 0.944 0.0182 +YPF CAW H13 SINGLE n 1.092 0.0100 0.979 0.0200 +YPF CAW H14 SINGLE n 1.092 0.0100 0.979 0.0200 +YPF CAX H15 SINGLE n 1.092 0.0100 0.981 0.0174 +YPF CAX H16 SINGLE n 1.092 0.0100 0.981 0.0174 +YPF OAZ H17 SINGLE n 0.972 0.0180 0.846 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -130,84 +181,85 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YPF PBA OAY CAX 118.671 1.50 -YPF CAV CAU CAN 177.148 2.11 -YPF OAZ CAT CAS 112.505 3.00 -YPF OAZ CAT H1 109.258 1.50 -YPF OAZ CAT H2 109.258 1.50 -YPF CAS CAT H1 109.205 1.50 -YPF CAS CAT H2 109.205 1.50 -YPF H1 CAT H2 108.120 1.50 -YPF CAT CAS CAR 110.326 2.62 -YPF CAT CAS H3 109.101 1.50 -YPF CAT CAS H4 109.101 1.50 -YPF CAR CAS H3 108.676 3.00 -YPF CAR CAS H4 108.676 3.00 -YPF H3 CAS H4 107.947 1.50 -YPF CAQ CAR CAS 176.729 1.94 -YPF CAU CAN CAP 120.075 1.50 -YPF CAU CAN CAM 120.935 1.50 -YPF CAP CAN CAM 118.990 1.50 -YPF CAN CAP CAO 121.247 1.50 -YPF CAN CAP H5 119.354 1.50 -YPF CAO CAP H5 119.399 1.50 -YPF CAP CAO CAJ 121.271 1.50 -YPF CAP CAO H6 119.517 1.50 -YPF CAJ CAO H6 119.212 1.50 -YPF CAN CAM CAI 120.223 1.50 -YPF CAN CAM H7 120.321 1.50 -YPF CAI CAM H7 119.456 1.50 -YPF CAF CAD CAC 120.223 1.50 -YPF CAF CAD H8 119.456 1.50 -YPF CAC CAD H8 120.321 1.50 -YPF CAI CAF CAD 122.298 1.50 -YPF CAI CAF CAE 119.223 1.50 -YPF CAD CAF CAE 118.480 1.50 -YPF CAM CAI CAJ 118.480 1.50 -YPF CAM CAI CAF 122.298 1.50 -YPF CAJ CAI CAF 119.223 1.50 -YPF CAO CAJ CAI 119.790 1.50 -YPF CAO CAJ CAH 120.336 1.50 -YPF CAI CAJ CAH 119.875 1.50 -YPF CAJ CAH CAG 120.902 1.50 -YPF CAJ CAH H9 119.328 1.50 -YPF CAG CAH H9 119.769 1.50 -YPF CAH CAG CAE 120.902 1.50 -YPF CAH CAG H10 119.769 1.50 -YPF CAE CAG H10 119.328 1.50 -YPF CAF CAE CAG 119.875 1.50 -YPF CAF CAE CAB 119.790 1.50 -YPF CAG CAE CAB 120.336 1.50 -YPF CAE CAB CAA 121.271 1.50 -YPF CAE CAB H11 119.212 1.50 -YPF CAA CAB H11 119.517 1.50 -YPF CAC CAA CAB 121.247 1.50 -YPF CAC CAA H12 119.354 1.50 -YPF CAB CAA H12 119.399 1.50 -YPF CAD CAC CAQ 120.935 1.50 -YPF CAD CAC CAA 118.990 1.50 -YPF CAQ CAC CAA 120.075 1.50 -YPF CAC CAQ CAR 177.148 2.11 -YPF CAW CAV CAU 176.729 1.94 -YPF CAX CAW CAV 110.326 2.62 -YPF CAX CAW H13 109.071 1.50 -YPF CAX CAW H14 109.071 1.50 -YPF CAV CAW H13 108.676 3.00 -YPF CAV CAW H14 108.676 3.00 -YPF H13 CAW H14 107.947 1.50 -YPF OAY CAX CAW 109.613 1.89 -YPF OAY CAX H15 109.902 1.50 -YPF OAY CAX H16 109.902 1.50 -YPF CAW CAX H15 109.574 1.50 -YPF CAW CAX H16 109.574 1.50 -YPF H15 CAX H16 108.388 1.50 -YPF CAT OAZ H17 108.576 2.78 -YPF OBD PBA OBB 112.864 1.69 -YPF OBD PBA OAY 105.795 2.09 -YPF OBD PBA O1 112.864 1.69 -YPF OBB PBA OAY 105.795 2.09 -YPF OBB PBA O1 112.864 1.69 -YPF OAY PBA O1 105.795 2.09 +YPF PBA OAY CAX 118.751 1.50 +YPF CAV CAU CAN 180.000 3.00 +YPF OAZ CAT CAS 112.222 1.50 +YPF OAZ CAT H1 109.258 1.50 +YPF OAZ CAT H2 109.258 1.50 +YPF CAS CAT H1 109.205 1.50 +YPF CAS CAT H2 109.205 1.50 +YPF H1 CAT H2 108.018 1.50 +YPF CAT CAS CAR 111.502 3.00 +YPF CAT CAS H3 109.101 1.50 +YPF CAT CAS H4 109.101 1.50 +YPF CAR CAS H3 109.376 1.50 +YPF CAR CAS H4 109.376 1.50 +YPF H3 CAS H4 107.920 1.50 +YPF CAQ CAR CAS 180.000 3.00 +YPF CAU CAN CAP 119.662 1.50 +YPF CAU CAN CAM 120.731 2.31 +YPF CAP CAN CAM 119.607 1.50 +YPF CAN CAP CAO 120.574 1.50 +YPF CAN CAP H5 119.792 1.50 +YPF CAO CAP H5 119.634 1.50 +YPF CAP CAO CAJ 121.003 1.50 +YPF CAP CAO H6 119.631 1.50 +YPF CAJ CAO H6 119.366 1.50 +YPF CAN CAM CAI 121.268 1.50 +YPF CAN CAM H7 119.394 1.50 +YPF CAI CAM H7 119.337 1.50 +YPF CAF CAD CAC 121.268 1.50 +YPF CAF CAD H8 119.337 1.50 +YPF CAC CAD H8 119.394 1.50 +YPF CAI CAF CAD 122.933 1.50 +YPF CAI CAF CAE 119.202 1.50 +YPF CAD CAF CAE 117.865 1.50 +YPF CAM CAI CAJ 117.865 1.50 +YPF CAM CAI CAF 122.933 1.50 +YPF CAJ CAI CAF 119.202 1.50 +YPF CAO CAJ CAI 119.683 1.50 +YPF CAO CAJ CAH 120.482 1.50 +YPF CAI CAJ CAH 119.835 1.50 +YPF CAJ CAH CAG 120.963 1.50 +YPF CAJ CAH H9 119.298 1.50 +YPF CAG CAH H9 119.740 1.50 +YPF CAH CAG CAE 120.963 1.50 +YPF CAH CAG H10 119.740 1.50 +YPF CAE CAG H10 119.298 1.50 +YPF CAF CAE CAG 119.835 1.50 +YPF CAF CAE CAB 119.683 1.50 +YPF CAG CAE CAB 120.482 1.50 +YPF CAE CAB CAA 121.003 1.50 +YPF CAE CAB H11 119.366 1.50 +YPF CAA CAB H11 119.631 1.50 +YPF CAC CAA CAB 120.574 1.50 +YPF CAC CAA H12 119.792 1.50 +YPF CAB CAA H12 119.634 1.50 +YPF CAD CAC CAQ 120.731 2.31 +YPF CAD CAC CAA 119.607 1.50 +YPF CAQ CAC CAA 119.662 1.50 +YPF CAC CAQ CAR 180.000 3.00 +YPF CAW CAV CAU 180.000 3.00 +YPF CAX CAW CAV 111.502 3.00 +YPF CAX CAW H13 109.430 2.97 +YPF CAX CAW H14 109.430 2.97 +YPF CAV CAW H13 109.376 1.50 +YPF CAV CAW H14 109.376 1.50 +YPF H13 CAW H14 107.920 1.50 +YPF OAY CAX CAW 109.775 3.00 +YPF OAY CAX H15 109.706 1.50 +YPF OAY CAX H16 109.706 1.50 +YPF CAW CAX H15 109.228 3.00 +YPF CAW CAX H16 109.228 3.00 +YPF H15 CAX H16 108.138 1.50 +YPF CAT OAZ H17 108.921 3.00 +YPF OBD PBA OBB 112.951 3.00 +YPF OBD PBA OAY 105.781 3.00 +YPF OBD PBA O1 112.951 3.00 +YPF OBB PBA OAY 105.781 3.00 +YPF OBB PBA O1 112.951 3.00 +YPF OAY PBA O1 105.781 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -218,33 +270,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -YPF sp3_sp3_4 CAW CAX OAY PBA 180.000 10.0 3 -YPF sp3_sp3_3 CAX OAY PBA OBD 60.000 10.0 3 -YPF const_24 CAD CAF CAI CAM 0.000 10.0 2 -YPF const_sp2_sp2_5 CAG CAE CAF CAI 0.000 5.0 2 -YPF const_25 CAM CAI CAJ CAO 0.000 10.0 2 -YPF const_30 CAG CAH CAJ CAO 180.000 10.0 2 -YPF const_33 CAE CAG CAH CAJ 0.000 10.0 2 -YPF const_37 CAF CAE CAG CAH 0.000 10.0 2 -YPF const_sp2_sp2_9 CAA CAB CAE CAF 0.000 5.0 2 -YPF const_13 CAC CAA CAB CAE 0.000 10.0 2 -YPF const_18 CAB CAA CAC CAQ 180.000 10.0 2 -YPF other_tor_4 CAR CAQ CAC CAD 90.000 10.0 1 -YPF other_tor_1 CAN CAU CAV CAW 180.000 10.0 1 -YPF other_tor_2 CAV CAU CAN CAP 90.000 10.0 1 -YPF sp3_sp3_16 CAU CAV CAW CAX 180.000 10.0 3 -YPF sp3_sp3_7 CAV CAW CAX OAY 180.000 10.0 3 -YPF sp3_sp3_19 CAS CAT OAZ H17 180.000 10.0 3 -YPF sp3_sp3_22 CAR CAS CAT OAZ 180.000 10.0 3 -YPF sp3_sp3_31 CAQ CAR CAS CAT 180.000 10.0 3 -YPF other_tor_6 CAC CAQ CAR CAS 180.000 10.0 1 -YPF const_43 CAU CAN CAP CAO 180.000 10.0 2 -YPF const_58 CAI CAM CAN CAU 180.000 10.0 2 -YPF const_45 CAJ CAO CAP CAN 0.000 10.0 2 -YPF const_49 CAI CAJ CAO CAP 0.000 10.0 2 -YPF const_53 CAJ CAI CAM CAN 0.000 10.0 2 -YPF const_sp2_sp2_2 CAC CAD CAF CAI 180.000 5.0 2 -YPF const_63 CAQ CAC CAD CAF 180.000 10.0 2 +YPF sp3_sp3_1 CAW CAX OAY PBA 180.000 10.0 3 +YPF sp3_sp3_2 CAX OAY PBA OBD 60.000 10.0 3 +YPF const_0 CAD CAF CAI CAM 0.000 0.0 1 +YPF const_1 CAG CAE CAF CAI 0.000 0.0 1 +YPF const_2 CAM CAI CAJ CAO 0.000 0.0 1 +YPF const_3 CAG CAH CAJ CAO 180.000 0.0 1 +YPF const_4 CAE CAG CAH CAJ 0.000 0.0 1 +YPF const_5 CAF CAE CAG CAH 0.000 0.0 1 +YPF const_6 CAA CAB CAE CAF 0.000 0.0 1 +YPF const_7 CAC CAA CAB CAE 0.000 0.0 1 +YPF const_8 CAB CAA CAC CAQ 180.000 0.0 1 +YPF sp3_sp3_3 CAV CAW CAX OAY 180.000 10.0 3 +YPF sp3_sp3_4 CAS CAT OAZ H17 180.000 10.0 3 +YPF sp3_sp3_5 CAR CAS CAT OAZ 180.000 10.0 3 +YPF const_9 CAU CAN CAP CAO 180.000 0.0 1 +YPF const_10 CAI CAM CAN CAU 180.000 0.0 1 +YPF const_11 CAJ CAO CAP CAN 0.000 0.0 1 +YPF const_12 CAI CAJ CAO CAP 0.000 0.0 1 +YPF const_13 CAJ CAI CAM CAN 0.000 0.0 1 +YPF const_14 CAC CAD CAF CAI 180.000 0.0 1 +YPF const_15 CAQ CAC CAD CAF 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -253,54 +300,93 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -YPF chir_1 PBA OAY OBB O1 both +YPF chir_1 PBA OAY OBB O1 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -YPF plan-1 CAA 0.020 -YPF plan-1 CAB 0.020 -YPF plan-1 CAC 0.020 -YPF plan-1 CAD 0.020 -YPF plan-1 CAE 0.020 -YPF plan-1 CAF 0.020 -YPF plan-1 CAG 0.020 -YPF plan-1 CAH 0.020 -YPF plan-1 CAI 0.020 -YPF plan-1 CAJ 0.020 -YPF plan-1 CAM 0.020 -YPF plan-1 CAN 0.020 -YPF plan-1 CAO 0.020 -YPF plan-1 CAP 0.020 -YPF plan-1 CAQ 0.020 -YPF plan-1 CAU 0.020 -YPF plan-1 H10 0.020 -YPF plan-1 H11 0.020 -YPF plan-1 H12 0.020 -YPF plan-1 H5 0.020 -YPF plan-1 H6 0.020 -YPF plan-1 H7 0.020 -YPF plan-1 H8 0.020 -YPF plan-1 H9 0.020 +YPF plan-1 CAB 0.020 +YPF plan-1 CAD 0.020 +YPF plan-1 CAE 0.020 +YPF plan-1 CAF 0.020 +YPF plan-1 CAG 0.020 +YPF plan-1 CAH 0.020 +YPF plan-1 CAI 0.020 +YPF plan-1 CAJ 0.020 +YPF plan-1 CAM 0.020 +YPF plan-1 CAO 0.020 +YPF plan-1 H10 0.020 +YPF plan-1 H9 0.020 +YPF plan-2 CAA 0.020 +YPF plan-2 CAB 0.020 +YPF plan-2 CAC 0.020 +YPF plan-2 CAD 0.020 +YPF plan-2 CAE 0.020 +YPF plan-2 CAF 0.020 +YPF plan-2 CAG 0.020 +YPF plan-2 CAI 0.020 +YPF plan-2 CAQ 0.020 +YPF plan-2 H11 0.020 +YPF plan-2 H12 0.020 +YPF plan-2 H8 0.020 +YPF plan-3 CAF 0.020 +YPF plan-3 CAH 0.020 +YPF plan-3 CAI 0.020 +YPF plan-3 CAJ 0.020 +YPF plan-3 CAM 0.020 +YPF plan-3 CAN 0.020 +YPF plan-3 CAO 0.020 +YPF plan-3 CAP 0.020 +YPF plan-3 CAU 0.020 +YPF plan-3 H5 0.020 +YPF plan-3 H6 0.020 +YPF plan-3 H7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +YPF ring-1 CAF YES +YPF ring-1 CAI YES +YPF ring-1 CAJ YES +YPF ring-1 CAH YES +YPF ring-1 CAG YES +YPF ring-1 CAE YES +YPF ring-2 CAD YES +YPF ring-2 CAF YES +YPF ring-2 CAE YES +YPF ring-2 CAB YES +YPF ring-2 CAA YES +YPF ring-2 CAC YES +YPF ring-3 CAN YES +YPF ring-3 CAP YES +YPF ring-3 CAO YES +YPF ring-3 CAM YES +YPF ring-3 CAI YES +YPF ring-3 CAJ YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -YPF InChI InChI 1.03 InChI=1S/C22H19O5P/c23-13-3-1-5-17-7-9-19-11-12-20-10-8-18(16-22(20)21(19)15-17)6-2-4-14-27-28(24,25)26/h7-12,15-16,23H,3-4,13-14H2,(H2,24,25,26) -YPF InChIKey InChI 1.03 JDPQANOZGIUPKU-UHFFFAOYSA-N -YPF SMILES_CANONICAL CACTVS 3.385 OCCC#Cc1ccc2ccc3ccc(cc3c2c1)C#CCCO[P](O)(O)=O -YPF SMILES CACTVS 3.385 OCCC#Cc1ccc2ccc3ccc(cc3c2c1)C#CCCO[P](O)(O)=O -YPF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 c1cc2ccc(cc2c3c1ccc(c3)C#CCCO)C#CCCOP(=O)(O)O -YPF SMILES "OpenEye OEToolkits" 2.0.5 c1cc2ccc(cc2c3c1ccc(c3)C#CCCO)C#CCCOP(=O)(O)O +YPF InChI InChI 1.03 "InChI=1S/C22H19O5P/c23-13-3-1-5-17-7-9-19-11-12-20-10-8-18(16-22(20)21(19)15-17)6-2-4-14-27-28(24,25)26/h7-12,15-16,23H,3-4,13-14H2,(H2,24,25,26)" +YPF InChIKey InChI 1.03 JDPQANOZGIUPKU-UHFFFAOYSA-N +YPF SMILES_CANONICAL CACTVS 3.385 "OCCC#Cc1ccc2ccc3ccc(cc3c2c1)C#CCCO[P](O)(O)=O" +YPF SMILES CACTVS 3.385 "OCCC#Cc1ccc2ccc3ccc(cc3c2c1)C#CCCO[P](O)(O)=O" +YPF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc2ccc(cc2c3c1ccc(c3)C#CCCO)C#CCCOP(=O)(O)O" +YPF SMILES "OpenEye OEToolkits" 2.0.5 "c1cc2ccc(cc2c3c1ccc(c3)C#CCCO)C#CCCOP(=O)(O)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -YPF acedrg 243 "dictionary generator" -YPF acedrg_database 11 "data source" -YPF rdkit 2017.03.2 "Chemoinformatics tool" -YPF refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YPF acedrg 326 "dictionary generator" +YPF acedrg_database 12 "data source" +YPF rdkit 2023.03.3 "Chemoinformatics tool" +YPF servalcat 0.4.120 'optimization tool' diff --git a/y/YSH.cif b/y/YSH.cif index b611e2376..a78787510 100644 --- a/y/YSH.cif +++ b/y/YSH.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,106 +7,151 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -YSH YSH "1-[3-CYANO-4-(NEOPENTYLOXY)PHENYL]-1H-PYRAZOLE-4-CARBOXYLIC ACID" NON-POLYMER 38 22 . -# +YSH YSH "1-[3-CYANO-4-(NEOPENTYLOXY)PHENYL]-1H-PYRAZOLE-4-CARBOXYLIC ACID" NON-POLYMER 38 22 . + data_comp_YSH -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YSH C1 C CR15 0 68.477 47.426 38.901 -YSH N2 N NR5 0 68.912 46.237 39.361 -YSH N3 N NRD5 0 69.358 45.451 38.339 -YSH C4 C CR15 0 69.191 46.157 37.238 -YSH C5 C CR5 0 68.639 47.411 37.526 -YSH C6 C CR6 0 68.954 45.777 40.707 -YSH C7 C CR16 0 68.405 44.539 41.029 -YSH C8 C CR6 0 68.447 44.079 42.346 -YSH C9 C CR6 0 69.044 44.882 43.343 -YSH C10 C CR16 0 69.595 46.114 42.994 -YSH C11 C CR16 0 69.547 46.563 41.682 -YSH C12 C CSP 0 67.879 42.800 42.680 -YSH N13 N NSP 0 67.471 41.753 42.923 -YSH O14 O O2 0 69.058 44.357 44.612 -YSH C15 C CH2 0 68.883 45.228 45.741 -YSH C16 C CT 0 68.692 44.416 47.026 -YSH C17 C CH3 0 69.800 43.377 47.169 -YSH C18 C CH3 0 68.737 45.368 48.215 -YSH C19 C CH3 0 67.336 43.721 46.987 -YSH C20 C C 0 68.307 48.471 36.600 -YSH O21 O OC -1 68.985 48.620 35.604 -YSH O22 O O 0 67.359 49.195 36.830 -YSH H1 H H 0 68.126 48.127 39.426 -YSH H4 H H 0 69.418 45.851 36.358 -YSH H7 H H 0 68.006 44.013 40.357 -YSH H10 H H 0 69.999 46.653 43.651 -YSH H11 H H 0 69.918 47.399 41.456 -YSH H151 H H 0 68.103 45.802 45.596 -YSH H152 H H 0 69.669 45.804 45.835 -YSH H171 H H 0 69.824 43.047 48.084 -YSH H172 H H 0 70.658 43.783 46.951 -YSH H173 H H 0 69.634 42.633 46.564 -YSH H181 H H 0 68.039 46.040 48.122 -YSH H182 H H 0 69.604 45.807 48.250 -YSH H183 H H 0 68.595 44.869 49.039 -YSH H191 H H 0 67.184 43.255 47.828 -YSH H192 H H 0 67.317 43.080 46.256 -YSH H193 H H 0 66.634 44.382 46.854 +YSH C1 C1 C CR15 0 4.803 0.173 0.961 +YSH N2 N2 N NH0 0 3.612 0.478 1.520 +YSH N3 N3 N N20 0 3.796 1.016 2.769 +YSH C4 C4 C CR15 0 5.099 1.033 2.955 +YSH C5 C5 C CR5 0 5.785 0.521 1.866 +YSH C6 C6 C CR6 0 2.294 0.304 0.976 +YSH C7 C7 C CR16 0 2.117 -0.245 -0.285 +YSH C8 C8 C CR6 0 0.838 -0.409 -0.801 +YSH C9 C9 C CR6 0 -0.289 -0.028 -0.063 +YSH C10 C10 C CR16 0 -0.089 0.522 1.202 +YSH C11 C11 C CR16 0 1.185 0.685 1.715 +YSH C12 C12 C CSP 0 0.666 -0.978 -2.108 +YSH N13 N13 N NSP 0 0.528 -1.431 -3.148 +YSH O14 O14 O O 0 -1.481 -0.259 -0.720 +YSH C15 C15 C CH2 0 -2.776 0.055 -0.130 +YSH C16 C16 C CT 0 -4.014 -0.298 -0.997 +YSH C17 C17 C CH3 0 -5.308 0.096 -0.233 +YSH C18 C18 C CH3 0 -3.943 0.470 -2.344 +YSH C19 C19 C CH3 0 -4.018 -1.831 -1.269 +YSH C20 C20 C C 0 7.271 0.381 1.715 +YSH O21 O21 O OC -1 7.713 -0.108 0.649 +YSH O22 O22 O O 0 8.000 0.760 2.661 +YSH H1 H1 H H 0 4.956 -0.208 0.110 +YSH H4 H4 H H 0 5.505 1.355 3.737 +YSH H7 H7 H H 0 2.859 -0.510 -0.802 +YSH H10 H10 H H 0 -0.822 0.787 1.720 +YSH H11 H11 H H 0 1.289 1.058 2.572 +YSH H151 H151 H H 0 -2.809 1.010 0.065 +YSH H152 H152 H H 0 -2.858 -0.420 0.719 +YSH H171 H171 H H 0 -6.092 -0.128 -0.770 +YSH H172 H172 H H 0 -5.307 1.056 -0.053 +YSH H173 H173 H H 0 -5.353 -0.387 0.615 +YSH H181 H181 H H 0 -3.131 0.221 -2.826 +YSH H182 H182 H H 0 -3.933 1.432 -2.177 +YSH H183 H183 H H 0 -4.720 0.249 -2.894 +YSH H191 H191 H H 0 -4.794 -2.071 -1.810 +YSH H192 H192 H H 0 -4.057 -2.318 -0.423 +YSH H193 H193 H H 0 -3.205 -2.086 -1.746 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YSH C1 C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|H<1>,2|C<3>} +YSH N2 N[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){3|C<3>,3|H<1>} +YSH N3 N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>} +YSH C4 C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|H<1>} +YSH C5 C[5a](C[5a]N[5a]H)2(COO){1|C<3>} +YSH C6 C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|C<2>,2|H<1>,3|C<3>} +YSH C7 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]C)(H){1|H<1>,1|N<2>,1|O<2>,2|C<3>} +YSH C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CN){1|C<3>,1|H<1>,1|N<3>} +YSH C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +YSH C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<2>,1|C<3>,1|N<3>} +YSH C11 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|O<2>,2|C<3>} +YSH C12 C(C[6a]C[6a]2)(N) +YSH N13 N(CC[6a]) +YSH O14 O(C[6a]C[6a]2)(CCHH) +YSH C15 C(OC[6a])(CC3)(H)2 +YSH C16 C(CHHO)(CH3)3 +YSH C17 C(CC3)(H)3 +YSH C18 C(CC3)(H)3 +YSH C19 C(CC3)(H)3 +YSH C20 C(C[5a]C[5a]2)(O)2 +YSH O21 O(CC[5a]O) +YSH O22 O(CC[5a]O) +YSH H1 H(C[5a]C[5a]N[5a]) +YSH H4 H(C[5a]C[5a]N[5a]) +YSH H7 H(C[6a]C[6a]2) +YSH H10 H(C[6a]C[6a]2) +YSH H11 H(C[6a]C[6a]2) +YSH H151 H(CCHO) +YSH H152 H(CCHO) +YSH H171 H(CCHH) +YSH H172 H(CCHH) +YSH H173 H(CCHH) +YSH H181 H(CCHH) +YSH H182 H(CCHH) +YSH H183 H(CCHH) +YSH H191 H(CCHH) +YSH H192 H(CCHH) +YSH H193 H(CCHH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YSH C1 N2 SINGLE y 1.346 0.0100 1.346 0.0100 -YSH C1 C5 DOUBLE y 1.392 0.0200 1.392 0.0200 -YSH N2 N3 SINGLE y 1.361 0.0100 1.361 0.0100 -YSH N2 C6 SINGLE n 1.423 0.0100 1.423 0.0100 -YSH N3 C4 DOUBLE y 1.318 0.0100 1.318 0.0100 -YSH C4 C5 SINGLE y 1.402 0.0100 1.402 0.0100 -YSH C5 C20 SINGLE n 1.446 0.0160 1.446 0.0160 -YSH C6 C7 DOUBLE y 1.389 0.0100 1.389 0.0100 -YSH C6 C11 SINGLE y 1.383 0.0100 1.383 0.0100 -YSH C7 C8 SINGLE y 1.392 0.0107 1.392 0.0107 -YSH C8 C9 DOUBLE y 1.405 0.0100 1.405 0.0100 -YSH C8 C12 SINGLE n 1.438 0.0100 1.438 0.0100 -YSH C9 C10 SINGLE y 1.387 0.0100 1.387 0.0100 -YSH C9 O14 SINGLE n 1.369 0.0100 1.369 0.0100 -YSH C10 C11 DOUBLE y 1.383 0.0100 1.383 0.0100 -YSH C12 N13 TRIPLE n 1.149 0.0200 1.149 0.0200 -YSH O14 C15 SINGLE n 1.432 0.0114 1.432 0.0114 -YSH C15 C16 SINGLE n 1.530 0.0100 1.530 0.0100 -YSH C16 C17 SINGLE n 1.523 0.0134 1.523 0.0134 -YSH C16 C18 SINGLE n 1.523 0.0134 1.523 0.0134 -YSH C16 C19 SINGLE n 1.523 0.0134 1.523 0.0134 -YSH C20 O21 SINGLE n 1.214 0.0200 1.214 0.0200 -YSH C20 O22 DOUBLE n 1.214 0.0200 1.214 0.0200 -YSH C1 H1 SINGLE n 1.082 0.0130 0.943 0.0125 -YSH C4 H4 SINGLE n 1.082 0.0130 0.959 0.0185 -YSH C7 H7 SINGLE n 1.082 0.0130 0.942 0.0168 -YSH C10 H10 SINGLE n 1.082 0.0130 0.942 0.0170 -YSH C11 H11 SINGLE n 1.082 0.0130 0.942 0.0146 -YSH C15 H151 SINGLE n 1.089 0.0100 0.979 0.0109 -YSH C15 H152 SINGLE n 1.089 0.0100 0.979 0.0109 -YSH C17 H171 SINGLE n 1.089 0.0100 0.973 0.0146 -YSH C17 H172 SINGLE n 1.089 0.0100 0.973 0.0146 -YSH C17 H173 SINGLE n 1.089 0.0100 0.973 0.0146 -YSH C18 H181 SINGLE n 1.089 0.0100 0.973 0.0146 -YSH C18 H182 SINGLE n 1.089 0.0100 0.973 0.0146 -YSH C18 H183 SINGLE n 1.089 0.0100 0.973 0.0146 -YSH C19 H191 SINGLE n 1.089 0.0100 0.973 0.0146 -YSH C19 H192 SINGLE n 1.089 0.0100 0.973 0.0146 -YSH C19 H193 SINGLE n 1.089 0.0100 0.973 0.0146 +YSH C1 N2 SINGLE y 1.344 0.0113 1.344 0.0113 +YSH C1 C5 DOUBLE y 1.384 0.0192 1.384 0.0192 +YSH N2 N3 SINGLE y 1.369 0.0100 1.369 0.0100 +YSH N2 C6 SINGLE n 1.423 0.0100 1.423 0.0100 +YSH N3 C4 DOUBLE y 1.315 0.0100 1.315 0.0100 +YSH C4 C5 SINGLE y 1.389 0.0200 1.389 0.0200 +YSH C5 C20 SINGLE n 1.494 0.0200 1.494 0.0200 +YSH C6 C7 DOUBLE y 1.383 0.0102 1.383 0.0102 +YSH C6 C11 SINGLE y 1.383 0.0100 1.383 0.0100 +YSH C7 C8 SINGLE y 1.388 0.0100 1.388 0.0100 +YSH C8 C9 DOUBLE y 1.399 0.0100 1.399 0.0100 +YSH C8 C12 SINGLE n 1.436 0.0100 1.436 0.0100 +YSH C9 C10 SINGLE y 1.388 0.0100 1.388 0.0100 +YSH C9 O14 SINGLE n 1.368 0.0123 1.368 0.0123 +YSH C10 C11 DOUBLE y 1.383 0.0100 1.383 0.0100 +YSH C12 N13 TRIPLE n 1.143 0.0104 1.143 0.0104 +YSH O14 C15 SINGLE n 1.433 0.0200 1.433 0.0200 +YSH C15 C16 SINGLE n 1.508 0.0200 1.508 0.0200 +YSH C16 C17 SINGLE n 1.520 0.0186 1.520 0.0186 +YSH C16 C18 SINGLE n 1.520 0.0186 1.520 0.0186 +YSH C16 C19 SINGLE n 1.520 0.0186 1.520 0.0186 +YSH C20 O21 SINGLE n 1.252 0.0174 1.252 0.0174 +YSH C20 O22 DOUBLE n 1.252 0.0174 1.252 0.0174 +YSH C1 H1 SINGLE n 1.085 0.0150 0.945 0.0181 +YSH C4 H4 SINGLE n 1.085 0.0150 0.938 0.0100 +YSH C7 H7 SINGLE n 1.085 0.0150 0.943 0.0113 +YSH C10 H10 SINGLE n 1.085 0.0150 0.937 0.0106 +YSH C11 H11 SINGLE n 1.085 0.0150 0.942 0.0139 +YSH C15 H151 SINGLE n 1.092 0.0100 0.972 0.0185 +YSH C15 H152 SINGLE n 1.092 0.0100 0.972 0.0185 +YSH C17 H171 SINGLE n 1.092 0.0100 0.975 0.0146 +YSH C17 H172 SINGLE n 1.092 0.0100 0.975 0.0146 +YSH C17 H173 SINGLE n 1.092 0.0100 0.975 0.0146 +YSH C18 H181 SINGLE n 1.092 0.0100 0.975 0.0146 +YSH C18 H182 SINGLE n 1.092 0.0100 0.975 0.0146 +YSH C18 H183 SINGLE n 1.092 0.0100 0.975 0.0146 +YSH C19 H191 SINGLE n 1.092 0.0100 0.975 0.0146 +YSH C19 H192 SINGLE n 1.092 0.0100 0.975 0.0146 +YSH C19 H193 SINGLE n 1.092 0.0100 0.975 0.0146 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -115,72 +159,73 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YSH N2 C1 C5 107.251 1.50 -YSH N2 C1 H1 125.713 1.85 -YSH C5 C1 H1 127.036 1.67 -YSH C1 N2 N3 110.381 1.50 -YSH C1 N2 C6 128.295 1.50 -YSH N3 N2 C6 121.324 2.56 -YSH N2 N3 C4 104.956 1.50 -YSH N3 C4 C5 111.166 1.50 -YSH N3 C4 H4 124.285 1.50 -YSH C5 C4 H4 124.549 1.50 -YSH C1 C5 C4 106.246 1.50 -YSH C1 C5 C20 125.941 3.00 -YSH C4 C5 C20 127.813 1.96 -YSH N2 C6 C7 119.200 1.50 -YSH N2 C6 C11 119.557 1.50 -YSH C7 C6 C11 121.243 1.50 -YSH C6 C7 C8 120.141 1.50 -YSH C6 C7 H7 119.860 1.50 -YSH C8 C7 H7 119.999 1.50 -YSH C7 C8 C9 119.445 1.50 -YSH C7 C8 C12 120.601 1.50 -YSH C9 C8 C12 119.954 1.50 -YSH C8 C9 C10 119.682 1.50 -YSH C8 C9 O14 116.312 1.50 -YSH C10 C9 O14 124.006 1.50 -YSH C9 C10 C11 119.946 1.50 -YSH C9 C10 H10 120.052 1.50 -YSH C11 C10 H10 120.002 1.50 -YSH C6 C11 C10 119.543 1.50 -YSH C6 C11 H11 120.340 1.50 -YSH C10 C11 H11 120.117 1.50 -YSH C8 C12 N13 177.968 1.50 -YSH C9 O14 C15 117.641 1.50 -YSH O14 C15 C16 109.161 2.54 -YSH O14 C15 H151 109.833 1.50 -YSH O14 C15 H152 109.833 1.50 -YSH C16 C15 H151 109.880 1.50 -YSH C16 C15 H152 109.880 1.50 -YSH H151 C15 H152 108.242 1.50 -YSH C15 C16 C17 109.499 1.83 -YSH C15 C16 C18 109.499 1.83 -YSH C15 C16 C19 109.499 1.83 -YSH C17 C16 C18 109.755 1.50 -YSH C17 C16 C19 109.755 1.50 -YSH C18 C16 C19 109.755 1.50 -YSH C16 C17 H171 109.681 1.50 -YSH C16 C17 H172 109.681 1.50 -YSH C16 C17 H173 109.681 1.50 -YSH H171 C17 H172 109.377 1.50 -YSH H171 C17 H173 109.377 1.50 -YSH H172 C17 H173 109.377 1.50 -YSH C16 C18 H181 109.681 1.50 -YSH C16 C18 H182 109.681 1.50 -YSH C16 C18 H183 109.681 1.50 -YSH H181 C18 H182 109.377 1.50 -YSH H181 C18 H183 109.377 1.50 -YSH H182 C18 H183 109.377 1.50 -YSH C16 C19 H191 109.681 1.50 -YSH C16 C19 H192 109.681 1.50 -YSH C16 C19 H193 109.681 1.50 -YSH H191 C19 H192 109.377 1.50 -YSH H191 C19 H193 109.377 1.50 -YSH H192 C19 H193 109.377 1.50 -YSH C5 C20 O21 119.362 3.00 -YSH C5 C20 O22 119.362 3.00 -YSH O21 C20 O22 121.276 1.50 +YSH N2 C1 C5 107.477 1.50 +YSH N2 C1 H1 125.530 3.00 +YSH C5 C1 H1 126.993 3.00 +YSH C1 N2 N3 111.921 1.50 +YSH C1 N2 C6 127.432 1.50 +YSH N3 N2 C6 120.647 3.00 +YSH N2 N3 C4 104.026 1.50 +YSH N3 C4 C5 111.463 1.50 +YSH N3 C4 H4 123.869 3.00 +YSH C5 C4 H4 124.667 1.50 +YSH C1 C5 C4 105.113 1.50 +YSH C1 C5 C20 127.889 3.00 +YSH C4 C5 C20 126.998 3.00 +YSH N2 C6 C7 119.162 1.50 +YSH N2 C6 C11 119.487 1.50 +YSH C7 C6 C11 121.351 1.50 +YSH C6 C7 C8 119.728 1.50 +YSH C6 C7 H7 120.252 1.50 +YSH C8 C7 H7 120.019 1.50 +YSH C7 C8 C9 119.827 1.50 +YSH C7 C8 C12 120.262 1.50 +YSH C9 C8 C12 119.911 1.50 +YSH C8 C9 C10 119.057 1.50 +YSH C8 C9 O14 116.424 1.50 +YSH C10 C9 O14 124.519 2.58 +YSH C9 C10 C11 120.190 1.50 +YSH C9 C10 H10 119.922 1.50 +YSH C11 C10 H10 119.888 1.50 +YSH C6 C11 C10 119.846 1.50 +YSH C6 C11 H11 120.202 1.50 +YSH C10 C11 H11 119.951 1.50 +YSH C8 C12 N13 180.000 3.00 +YSH C9 O14 C15 117.697 1.67 +YSH O14 C15 C16 113.597 3.00 +YSH O14 C15 H151 109.689 1.50 +YSH O14 C15 H152 109.689 1.50 +YSH C16 C15 H151 108.404 3.00 +YSH C16 C15 H152 108.404 3.00 +YSH H151 C15 H152 108.239 1.50 +YSH C15 C16 C17 108.255 3.00 +YSH C15 C16 C18 108.255 3.00 +YSH C15 C16 C19 108.255 3.00 +YSH C17 C16 C18 109.889 1.50 +YSH C17 C16 C19 109.889 1.50 +YSH C18 C16 C19 109.889 1.50 +YSH C16 C17 H171 109.425 1.50 +YSH C16 C17 H172 109.425 1.50 +YSH C16 C17 H173 109.425 1.50 +YSH H171 C17 H172 109.371 1.86 +YSH H171 C17 H173 109.371 1.86 +YSH H172 C17 H173 109.371 1.86 +YSH C16 C18 H181 109.425 1.50 +YSH C16 C18 H182 109.425 1.50 +YSH C16 C18 H183 109.425 1.50 +YSH H181 C18 H182 109.371 1.86 +YSH H181 C18 H183 109.371 1.86 +YSH H182 C18 H183 109.371 1.86 +YSH C16 C19 H191 109.425 1.50 +YSH C16 C19 H192 109.425 1.50 +YSH C16 C19 H193 109.425 1.50 +YSH H191 C19 H192 109.371 1.86 +YSH H191 C19 H193 109.371 1.86 +YSH H192 C19 H193 109.371 1.86 +YSH C5 C20 O21 117.944 1.50 +YSH C5 C20 O22 117.942 1.50 +YSH O21 C20 O22 124.111 2.64 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -191,26 +236,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -YSH const_21 C5 C1 N2 N3 0.000 10.0 2 -YSH const_34 N2 C1 C5 C20 180.000 10.0 2 -YSH sp3_sp3_1 C16 C15 O14 C9 180.000 10.0 3 -YSH sp3_sp3_5 O14 C15 C16 C17 -60.000 10.0 3 -YSH sp3_sp3_13 C15 C16 C17 H171 180.000 10.0 3 -YSH sp3_sp3_25 C15 C16 C18 H181 60.000 10.0 3 -YSH sp3_sp3_31 C15 C16 C19 H191 180.000 10.0 3 -YSH const_25 C1 N2 N3 C4 0.000 10.0 2 -YSH sp2_sp2_1 C7 C6 N2 C1 180.000 5.0 2 -YSH const_27 C5 C4 N3 N2 0.000 10.0 2 -YSH const_30 N3 C4 C5 C20 180.000 10.0 2 -YSH sp2_sp2_5 O21 C20 C5 C1 180.000 5.0 2 -YSH const_38 C10 C11 C6 N2 180.000 10.0 2 -YSH const_sp2_sp2_3 N2 C6 C7 C8 180.000 5.0 2 -YSH const_sp2_sp2_6 C6 C7 C8 C12 180.000 5.0 2 -YSH other_tor_1 N13 C12 C8 C7 90.000 10.0 1 -YSH const_12 C12 C8 C9 O14 0.000 10.0 2 -YSH sp2_sp2_9 C8 C9 O14 C15 180.000 5.0 2 -YSH const_14 C11 C10 C9 O14 180.000 10.0 2 -YSH const_17 C9 C10 C11 C6 0.000 10.0 2 +YSH const_0 C5 C1 N2 N3 0.000 0.0 1 +YSH const_1 N2 C1 C5 C20 180.000 0.0 1 +YSH sp2_sp3_1 C16 C15 O14 C9 180.000 20.0 3 +YSH sp3_sp3_1 O14 C15 C16 C17 -60.000 10.0 3 +YSH sp3_sp3_2 C15 C16 C17 H171 180.000 10.0 3 +YSH sp3_sp3_3 C15 C16 C18 H181 60.000 10.0 3 +YSH sp3_sp3_4 C15 C16 C19 H191 180.000 10.0 3 +YSH const_2 C1 N2 N3 C4 0.000 0.0 1 +YSH sp2_sp2_1 C7 C6 N2 C1 180.000 5.0 2 +YSH const_3 C5 C4 N3 N2 0.000 0.0 1 +YSH const_4 N3 C4 C5 C20 180.000 0.0 1 +YSH sp2_sp2_2 O21 C20 C5 C1 180.000 5.0 2 +YSH const_5 C10 C11 C6 N2 180.000 0.0 1 +YSH const_6 N2 C6 C7 C8 180.000 0.0 1 +YSH const_7 C6 C7 C8 C12 180.000 0.0 1 +YSH const_8 C12 C8 C9 O14 0.000 0.0 1 +YSH sp2_sp2_3 C8 C9 O14 C15 180.000 5.0 2 +YSH const_9 C11 C10 C9 O14 180.000 0.0 1 +YSH const_10 C9 C10 C11 C6 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -219,56 +264,76 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -YSH chir_1 C16 C15 C17 C18 both +YSH chir_1 C16 C15 C17 C18 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -YSH plan-1 C1 0.020 -YSH plan-1 C20 0.020 -YSH plan-1 C4 0.020 -YSH plan-1 C5 0.020 -YSH plan-1 C6 0.020 -YSH plan-1 H1 0.020 -YSH plan-1 H4 0.020 -YSH plan-1 N2 0.020 -YSH plan-1 N3 0.020 -YSH plan-2 C10 0.020 -YSH plan-2 C11 0.020 -YSH plan-2 C12 0.020 -YSH plan-2 C6 0.020 -YSH plan-2 C7 0.020 -YSH plan-2 C8 0.020 -YSH plan-2 C9 0.020 -YSH plan-2 H10 0.020 -YSH plan-2 H11 0.020 -YSH plan-2 H7 0.020 -YSH plan-2 N2 0.020 -YSH plan-2 O14 0.020 -YSH plan-3 C20 0.020 -YSH plan-3 C5 0.020 -YSH plan-3 O21 0.020 -YSH plan-3 O22 0.020 +YSH plan-1 C1 0.020 +YSH plan-1 C20 0.020 +YSH plan-1 C4 0.020 +YSH plan-1 C5 0.020 +YSH plan-1 C6 0.020 +YSH plan-1 H1 0.020 +YSH plan-1 H4 0.020 +YSH plan-1 N2 0.020 +YSH plan-1 N3 0.020 +YSH plan-2 C10 0.020 +YSH plan-2 C11 0.020 +YSH plan-2 C12 0.020 +YSH plan-2 C6 0.020 +YSH plan-2 C7 0.020 +YSH plan-2 C8 0.020 +YSH plan-2 C9 0.020 +YSH plan-2 H10 0.020 +YSH plan-2 H11 0.020 +YSH plan-2 H7 0.020 +YSH plan-2 N2 0.020 +YSH plan-2 O14 0.020 +YSH plan-3 C20 0.020 +YSH plan-3 C5 0.020 +YSH plan-3 O21 0.020 +YSH plan-3 O22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +YSH ring-1 C1 YES +YSH ring-1 N2 YES +YSH ring-1 N3 YES +YSH ring-1 C4 YES +YSH ring-1 C5 YES +YSH ring-2 C6 YES +YSH ring-2 C7 YES +YSH ring-2 C8 YES +YSH ring-2 C9 YES +YSH ring-2 C10 YES +YSH ring-2 C11 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -YSH SMILES ACDLabs 10.04 N#Cc1c(OCC(C)(C)C)ccc(c1)n2ncc(c2)C(=O)O -YSH SMILES_CANONICAL CACTVS 3.341 CC(C)(C)COc1ccc(cc1C#N)n2cc(cn2)C(O)=O -YSH SMILES CACTVS 3.341 CC(C)(C)COc1ccc(cc1C#N)n2cc(cn2)C(O)=O -YSH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)COc1ccc(cc1C#N)n2cc(cn2)C(=O)O -YSH SMILES "OpenEye OEToolkits" 1.5.0 CC(C)(C)COc1ccc(cc1C#N)n2cc(cn2)C(=O)O -YSH InChI InChI 1.03 InChI=1S/C16H17N3O3/c1-16(2,3)10-22-14-5-4-13(6-11(14)7-17)19-9-12(8-18-19)15(20)21/h4-6,8-9H,10H2,1-3H3,(H,20,21) -YSH InChIKey InChI 1.03 AETHRPHBGJAIBT-UHFFFAOYSA-N +YSH SMILES ACDLabs 10.04 "N#Cc1c(OCC(C)(C)C)ccc(c1)n2ncc(c2)C(=O)O" +YSH SMILES_CANONICAL CACTVS 3.341 "CC(C)(C)COc1ccc(cc1C#N)n2cc(cn2)C(O)=O" +YSH SMILES CACTVS 3.341 "CC(C)(C)COc1ccc(cc1C#N)n2cc(cn2)C(O)=O" +YSH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)COc1ccc(cc1C#N)n2cc(cn2)C(=O)O" +YSH SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)COc1ccc(cc1C#N)n2cc(cn2)C(=O)O" +YSH InChI InChI 1.03 "InChI=1S/C16H17N3O3/c1-16(2,3)10-22-14-5-4-13(6-11(14)7-17)19-9-12(8-18-19)15(20)21/h4-6,8-9H,10H2,1-3H3,(H,20,21)" +YSH InChIKey InChI 1.03 AETHRPHBGJAIBT-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -YSH acedrg 243 "dictionary generator" -YSH acedrg_database 11 "data source" -YSH rdkit 2017.03.2 "Chemoinformatics tool" -YSH refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YSH acedrg 326 "dictionary generator" +YSH acedrg_database 12 "data source" +YSH rdkit 2023.03.3 "Chemoinformatics tool" +YSH servalcat 0.4.120 'optimization tool' diff --git a/y/YSO.cif b/y/YSO.cif index 84b9566e7..5a3946c53 100644 --- a/y/YSO.cif +++ b/y/YSO.cif @@ -13,60 +13,84 @@ data_comp_YSO loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YSO CAK C CSP 0 -18.631 26.603 -3.701 -YSO NAA N NSP 0 -18.488 25.505 -4.011 -YSO CAC C CR6 0 -18.841 27.983 -3.353 -YSO CAB C CR16 0 -17.812 28.903 -3.578 -YSO CAD C CR16 0 -17.981 30.244 -3.254 -YSO CAL C CR16 0 -19.157 30.722 -2.703 -YSO CAH C CR56 0 -20.190 29.800 -2.477 -YSO NAM N NR5 0 -21.431 29.945 -1.965 -YSO NAJ N NRD5 0 -22.083 28.747 -1.941 -YSO CAE C CR5 0 -21.254 27.837 -2.439 -YSO C5 C CR56 0 -20.049 28.436 -2.795 -YSO NAI N NH2 0 -21.613 26.535 -2.550 -YSO HAB H H 0 -17.006 28.614 -3.949 -YSO HAD H H 0 -17.275 30.847 -3.414 -YSO HAL H H 0 -19.259 31.628 -2.489 -YSO HAM H H 0 -21.822 30.692 -1.668 -YSO HAI1 H H 0 -21.460 26.102 -3.299 -YSO HAI2 H H 0 -21.999 26.130 -1.871 +YSO CAK CAK C CSP 0 1.047 1.447 -1.757 +YSO NAA NAA N NSP 0 1.859 2.016 -2.326 +YSO CAC CAC C CR6 0 0.026 0.732 -1.042 +YSO CAB CAB C CR16 0 -1.265 0.779 -1.500 +YSO CAD CAD C CR16 0 -2.303 0.100 -0.842 +YSO CAL CAL C CR16 0 -2.067 -0.644 0.294 +YSO CAH CAH C CR56 0 -0.750 -0.693 0.763 +YSO NAM NAM N NH1 0 -0.199 -1.324 1.832 +YSO NAJ NAJ N N20 0 1.136 -1.090 1.899 +YSO CAE CAE C CR5 0 1.452 -0.300 0.864 +YSO C5 C5 C CR56 0 0.302 -0.017 0.113 +YSO NAI NAI N NH2 0 2.737 0.074 0.716 +YSO HAB HAB H H 0 -1.460 1.277 -2.271 +YSO HAD HAD H H 0 -3.176 0.153 -1.181 +YSO HAL HAL H H 0 -2.762 -1.097 0.734 +YSO HAM HAM H H 0 -0.638 -1.850 2.452 +YSO HAI1 HAI1 H H 0 3.345 -0.203 1.296 +YSO HAI2 HAI2 H H 0 2.973 0.594 0.043 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YSO CAK C(C[6a]C[5a,6a]C[6a])(N) +YSO NAA N(CC[6a]) +YSO CAC C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(CN){1|C<3>,1|H<1>,1|N<2>,2|N<3>} +YSO CAB C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +YSO CAD C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|N<3>} +YSO CAL C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +YSO CAH C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]H){1|C<2>,1|C<3>,1|H<1>,1|N<3>} +YSO NAM N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){1|H<1>,1|N<3>,2|C<3>} +YSO NAJ N[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H){2|C<3>} +YSO CAE C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NHH){1|C<2>,1|H<1>,2|C<3>} +YSO C5 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]C){1|C<3>,3|H<1>} +YSO NAI N(C[5a]C[5a,6a]N[5a])(H)2 +YSO HAB H(C[6a]C[6a]2) +YSO HAD H(C[6a]C[6a]2) +YSO HAL H(C[6a]C[5a,6a]C[6a]) +YSO HAM H(N[5a]C[5a,6a]N[5a]) +YSO HAI1 H(NC[5a]H) +YSO HAI2 H(NC[5a]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YSO CAK NAA TRIPLE n 1.149 0.0200 1.149 0.0200 -YSO CAK CAC SINGLE n 1.439 0.0100 1.439 0.0100 -YSO CAC CAB DOUBLE y 1.391 0.0136 1.391 0.0136 -YSO CAC C5 SINGLE y 1.400 0.0159 1.400 0.0159 -YSO CAB CAD SINGLE y 1.385 0.0100 1.385 0.0100 -YSO CAD CAL DOUBLE y 1.378 0.0100 1.378 0.0100 -YSO CAL CAH SINGLE y 1.400 0.0100 1.400 0.0100 -YSO CAH NAM SINGLE y 1.352 0.0101 1.352 0.0101 -YSO CAH C5 DOUBLE y 1.409 0.0100 1.409 0.0100 -YSO NAM NAJ SINGLE y 1.362 0.0100 1.362 0.0100 -YSO NAJ CAE DOUBLE y 1.325 0.0100 1.325 0.0100 -YSO CAE NAI SINGLE n 1.355 0.0109 1.355 0.0109 -YSO CAE C5 SINGLE y 1.389 0.0200 1.389 0.0200 -YSO CAB HAB SINGLE n 1.082 0.0130 0.934 0.0100 -YSO CAD HAD SINGLE n 1.082 0.0130 0.942 0.0176 -YSO CAL HAL SINGLE n 1.082 0.0130 0.936 0.0156 -YSO NAM HAM SINGLE n 1.016 0.0100 0.894 0.0200 -YSO NAI HAI1 SINGLE n 1.016 0.0100 0.879 0.0200 -YSO NAI HAI2 SINGLE n 1.016 0.0100 0.879 0.0200 +YSO CAK NAA TRIPLE n 1.143 0.0100 1.143 0.0100 +YSO CAK CAC SINGLE n 1.437 0.0100 1.437 0.0100 +YSO CAC CAB DOUBLE y 1.372 0.0100 1.372 0.0100 +YSO CAC C5 SINGLE y 1.402 0.0119 1.402 0.0119 +YSO CAB CAD SINGLE y 1.405 0.0163 1.405 0.0163 +YSO CAD CAL DOUBLE y 1.378 0.0115 1.378 0.0115 +YSO CAL CAH SINGLE y 1.398 0.0100 1.398 0.0100 +YSO CAH NAM SINGLE y 1.364 0.0200 1.364 0.0200 +YSO CAH C5 DOUBLE y 1.410 0.0100 1.410 0.0100 +YSO NAM NAJ SINGLE y 1.355 0.0200 1.355 0.0200 +YSO NAJ CAE DOUBLE y 1.334 0.0149 1.334 0.0149 +YSO CAE NAI SINGLE n 1.343 0.0153 1.343 0.0153 +YSO CAE C5 SINGLE y 1.395 0.0200 1.395 0.0200 +YSO CAB HAB SINGLE n 1.085 0.0150 0.938 0.0102 +YSO CAD HAD SINGLE n 1.085 0.0150 0.938 0.0110 +YSO CAL HAL SINGLE n 1.085 0.0150 0.939 0.0177 +YSO NAM HAM SINGLE n 1.013 0.0120 0.924 0.0200 +YSO NAI HAI1 SINGLE n 1.013 0.0120 0.884 0.0149 +YSO NAI HAI2 SINGLE n 1.013 0.0120 0.884 0.0149 loop_ _chem_comp_angle.comp_id @@ -75,35 +99,35 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YSO NAA CAK CAC 177.968 1.50 -YSO CAK CAC CAB 119.149 1.50 -YSO CAK CAC C5 121.459 2.65 -YSO CAB CAC C5 119.393 1.50 -YSO CAC CAB CAD 120.154 1.50 -YSO CAC CAB HAB 119.879 1.50 -YSO CAD CAB HAB 119.967 1.50 -YSO CAB CAD CAL 121.314 1.50 -YSO CAB CAD HAD 119.458 1.50 -YSO CAL CAD HAD 119.229 1.50 -YSO CAD CAL CAH 117.191 1.50 -YSO CAD CAL HAL 121.399 1.50 -YSO CAH CAL HAL 121.410 1.50 -YSO CAL CAH NAM 131.123 1.50 -YSO CAL CAH C5 121.780 1.50 -YSO NAM CAH C5 107.097 1.50 -YSO CAH NAM NAJ 110.822 1.50 -YSO CAH NAM HAM 128.060 2.98 -YSO NAJ NAM HAM 121.118 3.00 -YSO NAM NAJ CAE 106.087 1.50 -YSO NAJ CAE NAI 122.121 2.14 -YSO NAJ CAE C5 109.461 1.50 -YSO NAI CAE C5 128.417 3.00 -YSO CAC C5 CAH 120.167 1.72 -YSO CAC C5 CAE 133.301 2.28 -YSO CAH C5 CAE 106.532 1.62 -YSO CAE NAI HAI1 119.763 1.59 -YSO CAE NAI HAI2 119.763 1.59 -YSO HAI1 NAI HAI2 120.475 1.82 +YSO NAA CAK CAC 180.000 3.00 +YSO CAK CAC CAB 120.287 3.00 +YSO CAK CAC C5 120.664 3.00 +YSO CAB CAC C5 119.049 2.13 +YSO CAC CAB CAD 121.479 1.50 +YSO CAC CAB HAB 119.260 1.50 +YSO CAD CAB HAB 119.261 1.50 +YSO CAB CAD CAL 121.194 1.50 +YSO CAB CAD HAD 119.505 1.50 +YSO CAL CAD HAD 119.302 1.50 +YSO CAD CAL CAH 116.783 1.50 +YSO CAD CAL HAL 121.514 1.50 +YSO CAH CAL HAL 121.704 1.50 +YSO CAL CAH NAM 131.583 1.50 +YSO CAL CAH C5 121.588 1.50 +YSO NAM CAH C5 106.828 1.50 +YSO CAH NAM NAJ 110.707 1.50 +YSO CAH NAM HAM 126.991 3.00 +YSO NAJ NAM HAM 122.302 3.00 +YSO NAM NAJ CAE 106.038 1.50 +YSO NAJ CAE NAI 119.697 3.00 +YSO NAJ CAE C5 109.441 1.50 +YSO NAI CAE C5 130.862 3.00 +YSO CAC C5 CAH 119.907 2.24 +YSO CAC C5 CAE 133.107 3.00 +YSO CAH C5 CAE 106.986 3.00 +YSO CAE NAI HAI1 119.693 3.00 +YSO CAE NAI HAI2 119.693 3.00 +YSO HAI1 NAI HAI2 120.614 2.24 loop_ _chem_comp_tor.comp_id @@ -115,43 +139,65 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -YSO other_tor_1 NAA CAK CAC CAB 90.000 10.0 1 -YSO const_34 CAH C5 CAC CAK 180.000 10.0 2 -YSO const_sp2_sp2_2 CAD CAB CAC CAK 180.000 5.0 2 -YSO const_sp2_sp2_5 CAC CAB CAD CAL 0.000 5.0 2 -YSO const_sp2_sp2_9 CAB CAD CAL CAH 0.000 5.0 2 -YSO const_15 NAM CAH CAL CAD 180.000 10.0 2 -YSO const_17 CAC C5 CAH CAL 0.000 10.0 2 -YSO const_23 CAL CAH NAM NAJ 180.000 10.0 2 -YSO const_25 CAE NAJ NAM CAH 0.000 10.0 2 -YSO const_28 NAI CAE NAJ NAM 180.000 10.0 2 -YSO const_32 CAC C5 CAE NAI 0.000 10.0 2 -YSO sp2_sp2_3 NAJ CAE NAI HAI1 0.000 5.0 2 +YSO const_0 CAH C5 CAC CAK 180.000 0.0 1 +YSO const_1 CAD CAB CAC CAK 180.000 0.0 1 +YSO const_2 CAC CAB CAD CAL 0.000 0.0 1 +YSO const_3 CAB CAD CAL CAH 0.000 0.0 1 +YSO const_4 NAM CAH CAL CAD 180.000 0.0 1 +YSO const_5 CAC C5 CAH CAL 0.000 0.0 1 +YSO const_6 CAL CAH NAM NAJ 180.000 0.0 1 +YSO const_7 CAE NAJ NAM CAH 0.000 0.0 1 +YSO const_8 NAI CAE NAJ NAM 180.000 0.0 1 +YSO const_9 CAC C5 CAE NAI 0.000 0.0 1 +YSO sp2_sp2_1 NAJ CAE NAI HAI1 0.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -YSO plan-1 C5 0.020 -YSO plan-1 CAB 0.020 -YSO plan-1 CAC 0.020 -YSO plan-1 CAD 0.020 -YSO plan-1 CAE 0.020 -YSO plan-1 CAH 0.020 -YSO plan-1 CAK 0.020 -YSO plan-1 CAL 0.020 -YSO plan-1 HAB 0.020 -YSO plan-1 HAD 0.020 -YSO plan-1 HAL 0.020 -YSO plan-1 HAM 0.020 -YSO plan-1 NAI 0.020 -YSO plan-1 NAJ 0.020 -YSO plan-1 NAM 0.020 -YSO plan-2 CAE 0.020 -YSO plan-2 HAI1 0.020 -YSO plan-2 HAI2 0.020 -YSO plan-2 NAI 0.020 +YSO plan-1 C5 0.020 +YSO plan-1 CAB 0.020 +YSO plan-1 CAC 0.020 +YSO plan-1 CAD 0.020 +YSO plan-1 CAE 0.020 +YSO plan-1 CAH 0.020 +YSO plan-1 CAK 0.020 +YSO plan-1 CAL 0.020 +YSO plan-1 HAB 0.020 +YSO plan-1 HAD 0.020 +YSO plan-1 HAL 0.020 +YSO plan-1 NAM 0.020 +YSO plan-2 C5 0.020 +YSO plan-2 CAC 0.020 +YSO plan-2 CAE 0.020 +YSO plan-2 CAH 0.020 +YSO plan-2 CAL 0.020 +YSO plan-2 HAM 0.020 +YSO plan-2 NAI 0.020 +YSO plan-2 NAJ 0.020 +YSO plan-2 NAM 0.020 +YSO plan-3 CAE 0.020 +YSO plan-3 HAI1 0.020 +YSO plan-3 HAI2 0.020 +YSO plan-3 NAI 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +YSO ring-1 CAC YES +YSO ring-1 CAB YES +YSO ring-1 CAD YES +YSO ring-1 CAL YES +YSO ring-1 CAH YES +YSO ring-1 C5 YES +YSO ring-2 CAH YES +YSO ring-2 NAM YES +YSO ring-2 NAJ YES +YSO ring-2 CAE YES +YSO ring-2 C5 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -159,20 +205,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -YSO SMILES ACDLabs 12.01 N#Cc1cccc2c1c(nn2)N -YSO InChI InChI 1.03 InChI=1S/C8H6N4/c9-4-5-2-1-3-6-7(5)8(10)12-11-6/h1-3H,(H3,10,11,12) -YSO InChIKey InChI 1.03 KVXRKRURRSOVSJ-UHFFFAOYSA-N -YSO SMILES_CANONICAL CACTVS 3.385 Nc1n[nH]c2cccc(C#N)c12 -YSO SMILES CACTVS 3.385 Nc1n[nH]c2cccc(C#N)c12 -YSO SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 c1cc(c2c(c1)[nH]nc2N)C#N -YSO SMILES "OpenEye OEToolkits" 1.9.2 c1cc(c2c(c1)[nH]nc2N)C#N +YSO SMILES ACDLabs 12.01 "N#Cc1cccc2c1c(nn2)N" +YSO InChI InChI 1.03 "InChI=1S/C8H6N4/c9-4-5-2-1-3-6-7(5)8(10)12-11-6/h1-3H,(H3,10,11,12)" +YSO InChIKey InChI 1.03 KVXRKRURRSOVSJ-UHFFFAOYSA-N +YSO SMILES_CANONICAL CACTVS 3.385 "Nc1n[nH]c2cccc(C#N)c12" +YSO SMILES CACTVS 3.385 "Nc1n[nH]c2cccc(C#N)c12" +YSO SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c2c(c1)[nH]nc2N)C#N" +YSO SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c2c(c1)[nH]nc2N)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -YSO acedrg 243 "dictionary generator" -YSO acedrg_database 11 "data source" -YSO rdkit 2017.03.2 "Chemoinformatics tool" -YSO refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YSO acedrg 326 "dictionary generator" +YSO acedrg_database 12 "data source" +YSO rdkit 2023.03.3 "Chemoinformatics tool" +YSO servalcat 0.4.120 'optimization tool' diff --git a/y/YSY.cif b/y/YSY.cif index 404f171ca..78ce20111 100644 --- a/y/YSY.cif +++ b/y/YSY.cif @@ -7,85 +7,118 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -YSY YSY 4-[(4R,5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile NON-POLYMER 27 17 . +YSY YSY "4-[(4R,5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile" NON-POLYMER 27 17 . data_comp_YSY loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YSY C10 C CH1 0 25.978 -28.270 -13.921 -YSY C13 C CR55 0 25.462 -29.097 -16.091 -YSY C02 C CSP 0 31.101 -29.325 -11.533 -YSY C03 C CR6 0 29.813 -29.059 -12.123 -YSY C04 C CR16 0 29.655 -29.111 -13.505 -YSY C05 C CR16 0 28.421 -28.856 -14.071 -YSY C06 C CR6 0 27.322 -28.546 -13.278 -YSY C07 C CR6 0 27.504 -28.500 -11.903 -YSY C09 C CR16 0 28.718 -28.748 -11.310 -YSY C11 C CH2 0 25.977 -27.104 -14.932 -YSY C12 C CH2 0 25.799 -27.668 -16.343 -YSY C14 C CR15 0 25.075 -30.255 -16.710 -YSY C16 C CR15 0 25.246 -30.710 -14.619 -YSY F08 F F 0 26.457 -28.200 -11.092 -YSY N01 N NSP 0 32.122 -29.505 -11.038 -YSY N15 N NRD5 0 24.940 -31.255 -15.803 -YSY N17 N NT 0 25.562 -29.403 -14.785 -YSY H101 H H 0 25.301 -28.096 -13.225 -YSY H041 H H 0 30.387 -29.320 -14.058 -YSY H051 H H 0 28.322 -28.894 -15.008 -YSY H091 H H 0 28.812 -28.709 -10.365 -YSY H111 H H 0 25.250 -26.494 -14.729 -YSY H112 H H 0 26.812 -26.613 -14.877 -YSY H121 H H 0 25.074 -27.213 -16.818 -YSY H122 H H 0 26.624 -27.586 -16.864 -YSY H141 H H 0 24.917 -30.368 -17.633 -YSY H161 H H 0 25.237 -31.175 -13.800 +YSY C10 C1 C CH1 0 26.108 -28.326 -14.070 +YSY C13 C2 C CR55 0 25.378 -29.048 -16.210 +YSY C02 C3 C CSP 0 30.985 -29.318 -11.193 +YSY C03 C4 C CR6 0 29.766 -29.070 -11.912 +YSY C04 C5 C CR16 0 29.686 -29.350 -13.269 +YSY C05 C6 C CR16 0 28.513 -29.110 -13.954 +YSY C06 C7 C CR6 0 27.392 -28.589 -13.314 +YSY C07 C8 C CR6 0 27.508 -28.320 -11.958 +YSY C09 C9 C CR16 0 28.666 -28.549 -11.244 +YSY C11 C10 C CH2 0 26.153 -27.126 -15.051 +YSY C12 C11 C CH2 0 25.493 -27.565 -16.359 +YSY C14 C12 C CR15 0 25.043 -30.172 -16.898 +YSY C16 C13 C CR15 0 25.583 -30.766 -14.905 +YSY F08 F1 F F 0 26.444 -27.807 -11.278 +YSY N01 N1 N NSP 0 31.955 -29.516 -10.622 +YSY N15 N2 N N20 0 25.176 -31.229 -16.078 +YSY N17 N3 N NH0 0 25.717 -29.430 -14.964 +YSY H101 H101 H H 0 25.385 -28.167 -13.424 +YSY H041 H041 H H 0 30.430 -29.704 -13.727 +YSY H051 H051 H H 0 28.471 -29.303 -14.875 +YSY H091 H091 H H 0 28.707 -28.352 -10.313 +YSY H111 H111 H H 0 25.674 -26.372 -14.675 +YSY H112 H112 H H 0 27.071 -26.859 -15.216 +YSY H121 H121 H H 0 24.603 -27.147 -16.464 +YSY H122 H122 H H 0 26.056 -27.328 -17.137 +YSY H141 H141 H H 0 24.766 -30.203 -17.798 +YSY H161 H161 H H 0 25.760 -31.299 -14.138 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YSY C10 C[5](N[5,5a]C[5,5a]C[5a])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|F<1>,1|N<2>,3|C<3>,4|H<1>} +YSY C13 C[5,5a](N[5,5a]C[5a]C[5])(C[5a]N[5a]H)(C[5]C[5]HH){1|C<3>,4|H<1>} +YSY C02 C(C[6a]C[6a]2)(N) +YSY C03 C[6a](C[6a]C[6a]H)2(CN){1|C<3>,1|F<1>,1|H<1>} +YSY C04 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +YSY C05 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|F<1>,1|H<1>,1|N<3>} +YSY C06 C[6a](C[5]N[5,5a]C[5]H)(C[6a]C[6a]F)(C[6a]C[6a]H){1|C<4>,3|C<3>,4|H<1>} +YSY C07 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(F){1|C<2>,1|C<3>,1|C<4>,1|N<3>,2|H<1>} +YSY C09 C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(H){1|C<3>,1|C<4>,1|H<1>} +YSY C11 C[5](C[5]N[5,5a]C[6a]H)(C[5]C[5,5a]HH)(H)2{4|C<3>} +YSY C12 C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]HH)(H)2{1|N<2>,2|C<3>,2|H<1>} +YSY C14 C[5a](C[5,5a]N[5,5a]C[5])(N[5a]C[5a])(H){2|C<4>,3|H<1>} +YSY C16 C[5a](N[5,5a]C[5,5a]C[5])(N[5a]C[5a])(H){1|C<3>,2|C<4>,2|H<1>} +YSY F08 F(C[6a]C[6a]2) +YSY N01 N(CC[6a]) +YSY N15 N[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H){2|C<4>} +YSY N17 N[5,5a](C[5,5a]C[5a]C[5])(C[5]C[6a]C[5]H)(C[5a]N[5a]H){2|C<3>,5|H<1>} +YSY H101 H(C[5]N[5,5a]C[6a]C[5]) +YSY H041 H(C[6a]C[6a]2) +YSY H051 H(C[6a]C[6a]2) +YSY H091 H(C[6a]C[6a]2) +YSY H111 H(C[5]C[5]2H) +YSY H112 H(C[5]C[5]2H) +YSY H121 H(C[5]C[5,5a]C[5]H) +YSY H122 H(C[5]C[5,5a]C[5]H) +YSY H141 H(C[5a]C[5,5a]N[5a]) +YSY H161 H(C[5a]N[5,5a]N[5a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YSY C14 N15 SINGLE y 1.338 0.0200 1.338 0.0200 -YSY C13 C14 DOUBLE y 1.359 0.0200 1.359 0.0200 -YSY C16 N15 DOUBLE y 1.338 0.0200 1.338 0.0200 -YSY C13 C12 SINGLE n 1.491 0.0100 1.491 0.0100 -YSY C13 N17 SINGLE y 1.378 0.0200 1.378 0.0200 -YSY C11 C12 SINGLE n 1.524 0.0130 1.524 0.0130 -YSY C16 N17 SINGLE y 1.372 0.0200 1.372 0.0200 -YSY C10 N17 SINGLE n 1.489 0.0200 1.489 0.0200 -YSY C10 C11 SINGLE n 1.538 0.0100 1.538 0.0100 -YSY C10 C06 SINGLE n 1.512 0.0100 1.512 0.0100 -YSY C04 C05 SINGLE y 1.377 0.0100 1.377 0.0100 -YSY C05 C06 DOUBLE y 1.387 0.0100 1.387 0.0100 -YSY C03 C04 DOUBLE y 1.387 0.0100 1.387 0.0100 -YSY C06 C07 SINGLE y 1.383 0.0100 1.383 0.0100 -YSY C07 F08 SINGLE n 1.357 0.0100 1.357 0.0100 -YSY C07 C09 DOUBLE y 1.371 0.0100 1.371 0.0100 -YSY C03 C09 SINGLE y 1.389 0.0159 1.389 0.0159 -YSY C02 C03 SINGLE n 1.441 0.0104 1.441 0.0104 -YSY C02 N01 TRIPLE n 1.149 0.0200 1.149 0.0200 -YSY C10 H101 SINGLE n 1.089 0.0100 0.987 0.0139 -YSY C04 H041 SINGLE n 1.082 0.0130 0.941 0.0168 -YSY C05 H051 SINGLE n 1.082 0.0130 0.943 0.0164 -YSY C09 H091 SINGLE n 1.082 0.0130 0.950 0.0152 -YSY C11 H111 SINGLE n 1.089 0.0100 0.970 0.0100 -YSY C11 H112 SINGLE n 1.089 0.0100 0.970 0.0100 -YSY C12 H121 SINGLE n 1.089 0.0100 0.979 0.0104 -YSY C12 H122 SINGLE n 1.089 0.0100 0.979 0.0104 -YSY C14 H141 SINGLE n 1.082 0.0130 0.943 0.0179 -YSY C16 H161 SINGLE n 1.082 0.0130 0.942 0.0200 +YSY C14 N15 SINGLE y 1.338 0.0200 1.338 0.0200 +YSY C13 C14 DOUBLE y 1.359 0.0200 1.359 0.0200 +YSY C16 N15 DOUBLE y 1.325 0.0100 1.325 0.0100 +YSY C13 C12 SINGLE n 1.495 0.0100 1.495 0.0100 +YSY C13 N17 SINGLE y 1.351 0.0110 1.351 0.0110 +YSY C11 C12 SINGLE n 1.524 0.0157 1.524 0.0157 +YSY C16 N17 SINGLE y 1.345 0.0100 1.345 0.0100 +YSY C10 N17 SINGLE n 1.473 0.0100 1.473 0.0100 +YSY C10 C11 SINGLE n 1.546 0.0113 1.546 0.0113 +YSY C10 C06 SINGLE n 1.506 0.0100 1.506 0.0100 +YSY C04 C05 SINGLE y 1.379 0.0100 1.379 0.0100 +YSY C05 C06 DOUBLE y 1.387 0.0100 1.387 0.0100 +YSY C03 C04 DOUBLE y 1.389 0.0109 1.389 0.0109 +YSY C06 C07 SINGLE y 1.384 0.0100 1.384 0.0100 +YSY C07 F08 SINGLE n 1.361 0.0200 1.361 0.0200 +YSY C07 C09 DOUBLE y 1.380 0.0100 1.380 0.0100 +YSY C03 C09 SINGLE y 1.390 0.0100 1.390 0.0100 +YSY C02 C03 SINGLE n 1.437 0.0100 1.437 0.0100 +YSY C02 N01 TRIPLE n 1.143 0.0104 1.143 0.0104 +YSY C10 H101 SINGLE n 1.092 0.0100 0.983 0.0100 +YSY C04 H041 SINGLE n 1.085 0.0150 0.943 0.0163 +YSY C05 H051 SINGLE n 1.085 0.0150 0.942 0.0158 +YSY C09 H091 SINGLE n 1.085 0.0150 0.952 0.0100 +YSY C11 H111 SINGLE n 1.092 0.0100 0.970 0.0100 +YSY C11 H112 SINGLE n 1.092 0.0100 0.970 0.0100 +YSY C12 H121 SINGLE n 1.092 0.0100 0.989 0.0100 +YSY C12 H122 SINGLE n 1.092 0.0100 0.989 0.0100 +YSY C14 H141 SINGLE n 1.085 0.0150 0.942 0.0200 +YSY C16 H161 SINGLE n 1.085 0.0150 0.950 0.0100 loop_ _chem_comp_angle.comp_id @@ -94,56 +127,56 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YSY N17 C10 C11 100.927 2.33 -YSY N17 C10 C06 110.824 1.50 -YSY N17 C10 H101 110.907 1.50 -YSY C11 C10 C06 114.183 1.50 -YSY C11 C10 H101 109.381 1.50 -YSY C06 C10 H101 109.092 1.50 -YSY C14 C13 C12 137.876 3.00 -YSY C14 C13 N17 104.897 2.01 -YSY C12 C13 N17 117.227 3.00 -YSY C03 C02 N01 177.968 1.50 -YSY C04 C03 C09 119.292 1.50 -YSY C04 C03 C02 120.276 1.50 -YSY C09 C03 C02 120.431 1.56 -YSY C05 C04 C03 119.512 1.50 -YSY C05 C04 H041 119.925 1.50 -YSY C03 C04 H041 120.563 1.50 -YSY C04 C05 C06 120.574 1.50 -YSY C04 C05 H051 119.753 1.50 -YSY C06 C05 H051 119.673 1.50 -YSY C10 C06 C05 120.448 1.67 -YSY C10 C06 C07 120.579 1.65 -YSY C05 C06 C07 118.973 1.66 -YSY C06 C07 F08 118.914 1.50 -YSY C06 C07 C09 123.115 1.50 -YSY F08 C07 C09 117.970 1.50 -YSY C07 C09 C03 118.534 1.50 -YSY C07 C09 H091 120.710 1.50 -YSY C03 C09 H091 120.756 1.50 -YSY C12 C11 C10 107.608 1.50 -YSY C12 C11 H111 110.200 1.50 -YSY C12 C11 H112 110.200 1.50 -YSY C10 C11 H111 110.211 1.50 -YSY C10 C11 H112 110.211 1.50 -YSY H111 C11 H112 108.877 1.50 -YSY C13 C12 C11 103.100 1.50 -YSY C13 C12 H121 111.104 1.50 -YSY C13 C12 H122 111.104 1.50 -YSY C11 C12 H121 111.138 1.50 -YSY C11 C12 H122 111.138 1.50 -YSY H121 C12 H122 109.060 1.50 -YSY N15 C14 C13 109.654 1.54 -YSY N15 C14 H141 123.750 1.55 -YSY C13 C14 H141 126.596 1.50 -YSY N15 C16 N17 111.723 1.94 -YSY N15 C16 H161 123.751 1.55 -YSY N17 C16 H161 124.526 2.15 -YSY C14 N15 C16 104.899 1.50 -YSY C13 N17 C16 108.518 2.27 -YSY C13 N17 C10 113.635 1.79 -YSY C16 N17 C10 125.134 3.00 +YSY N17 C10 C11 101.693 2.03 +YSY N17 C10 C06 112.817 3.00 +YSY N17 C10 H101 110.340 1.50 +YSY C11 C10 C06 115.000 1.50 +YSY C11 C10 H101 109.242 1.50 +YSY C06 C10 H101 109.199 1.50 +YSY C14 C13 C12 141.138 3.00 +YSY C14 C13 N17 107.785 3.00 +YSY C12 C13 N17 111.078 2.99 +YSY C03 C02 N01 180.000 3.00 +YSY C04 C03 C09 120.286 1.50 +YSY C04 C03 C02 120.073 1.50 +YSY C09 C03 C02 119.641 1.50 +YSY C05 C04 C03 119.717 1.50 +YSY C05 C04 H041 119.815 1.50 +YSY C03 C04 H041 120.468 1.50 +YSY C04 C05 C06 120.617 1.50 +YSY C04 C05 H051 119.710 1.50 +YSY C06 C05 H051 119.673 1.50 +YSY C10 C06 C05 121.151 2.08 +YSY C10 C06 C07 121.278 2.38 +YSY C05 C06 C07 117.571 1.50 +YSY C06 C07 F08 118.894 1.69 +YSY C06 C07 C09 123.072 1.50 +YSY F08 C07 C09 118.034 1.50 +YSY C07 C09 C03 118.738 1.50 +YSY C07 C09 H091 120.428 1.50 +YSY C03 C09 H091 120.833 1.50 +YSY C12 C11 C10 106.066 1.62 +YSY C12 C11 H111 110.206 1.50 +YSY C12 C11 H112 110.206 1.50 +YSY C10 C11 H111 110.211 1.50 +YSY C10 C11 H112 110.211 1.50 +YSY H111 C11 H112 108.849 1.50 +YSY C13 C12 C11 102.490 1.50 +YSY C13 C12 H121 111.237 1.50 +YSY C13 C12 H122 111.237 1.50 +YSY C11 C12 H121 111.073 1.50 +YSY C11 C12 H122 111.073 1.50 +YSY H121 C12 H122 109.146 1.50 +YSY N15 C14 C13 107.989 1.95 +YSY N15 C14 H141 126.101 1.50 +YSY C13 C14 H141 125.910 1.50 +YSY N15 C16 N17 109.823 1.50 +YSY N15 C16 H161 125.087 1.50 +YSY N17 C16 H161 125.090 1.50 +YSY C14 N15 C16 106.457 1.50 +YSY C13 N17 C16 107.946 2.37 +YSY C13 N17 C10 114.503 3.00 +YSY C16 N17 C10 137.551 1.50 loop_ _chem_comp_tor.comp_id @@ -155,23 +188,22 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -YSY sp2_sp3_1 C13 N17 C10 C11 0.000 10.0 6 -YSY sp2_sp3_13 C05 C06 C10 N17 150.000 10.0 6 -YSY sp3_sp3_10 N17 C10 C11 C12 180.000 10.0 3 -YSY const_29 C13 C14 N15 C16 0.000 10.0 2 -YSY const_31 N17 C16 N15 C14 0.000 10.0 2 -YSY const_33 N15 C16 N17 C13 0.000 10.0 2 -YSY sp2_sp3_10 C14 C13 C12 C11 180.000 10.0 6 -YSY const_27 C12 C13 C14 N15 180.000 10.0 2 -YSY const_21 C14 C13 N17 C16 0.000 10.0 2 -YSY other_tor_1 N01 C02 C03 C04 90.000 10.0 1 -YSY const_sp2_sp2_3 C02 C03 C04 C05 180.000 5.0 2 -YSY const_39 C02 C03 C09 C07 180.000 10.0 2 -YSY const_sp2_sp2_5 C03 C04 C05 C06 0.000 5.0 2 -YSY const_10 C04 C05 C06 C10 180.000 10.0 2 -YSY const_16 C10 C06 C07 F08 0.000 10.0 2 -YSY const_19 F08 C07 C09 C03 180.000 10.0 2 -YSY sp3_sp3_1 C10 C11 C12 C13 -60.000 10.0 3 +YSY sp2_sp3_1 C13 N17 C10 C11 0.000 20.0 6 +YSY sp2_sp3_2 C05 C06 C10 N17 150.000 20.0 6 +YSY sp3_sp3_1 N17 C10 C11 C12 180.000 10.0 3 +YSY const_0 C13 C14 N15 C16 0.000 0.0 1 +YSY const_1 N17 C16 N15 C14 0.000 0.0 1 +YSY const_2 N15 C16 N17 C13 0.000 0.0 1 +YSY sp2_sp3_3 C14 C13 C12 C11 180.000 20.0 6 +YSY const_3 C12 C13 C14 N15 180.000 0.0 1 +YSY const_4 C14 C13 N17 C16 0.000 0.0 1 +YSY const_5 C02 C03 C04 C05 180.000 0.0 1 +YSY const_6 C02 C03 C09 C07 180.000 0.0 1 +YSY const_7 C03 C04 C05 C06 0.000 0.0 1 +YSY const_8 C04 C05 C06 C10 180.000 0.0 1 +YSY const_9 C10 C06 C07 F08 0.000 0.0 1 +YSY const_10 F08 C07 C09 C03 180.000 0.0 1 +YSY sp3_sp3_2 C10 C11 C12 C13 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -188,48 +220,70 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -YSY plan-1 C10 0.020 -YSY plan-1 C12 0.020 -YSY plan-1 C13 0.020 -YSY plan-1 C14 0.020 -YSY plan-1 C16 0.020 +YSY plan-1 C10 0.020 +YSY plan-1 C12 0.020 +YSY plan-1 C13 0.020 +YSY plan-1 C14 0.020 +YSY plan-1 C16 0.020 YSY plan-1 H141 0.020 YSY plan-1 H161 0.020 -YSY plan-1 N15 0.020 -YSY plan-1 N17 0.020 -YSY plan-2 C02 0.020 -YSY plan-2 C03 0.020 -YSY plan-2 C04 0.020 -YSY plan-2 C05 0.020 -YSY plan-2 C06 0.020 -YSY plan-2 C07 0.020 -YSY plan-2 C09 0.020 -YSY plan-2 C10 0.020 -YSY plan-2 F08 0.020 +YSY plan-1 N15 0.020 +YSY plan-1 N17 0.020 +YSY plan-2 C02 0.020 +YSY plan-2 C03 0.020 +YSY plan-2 C04 0.020 +YSY plan-2 C05 0.020 +YSY plan-2 C06 0.020 +YSY plan-2 C07 0.020 +YSY plan-2 C09 0.020 +YSY plan-2 C10 0.020 +YSY plan-2 F08 0.020 YSY plan-2 H041 0.020 YSY plan-2 H051 0.020 YSY plan-2 H091 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +YSY ring-1 C10 NO +YSY ring-1 C13 NO +YSY ring-1 C11 NO +YSY ring-1 C12 NO +YSY ring-1 N17 NO +YSY ring-2 C13 YES +YSY ring-2 C14 YES +YSY ring-2 C16 YES +YSY ring-2 N15 YES +YSY ring-2 N17 YES +YSY ring-3 C03 YES +YSY ring-3 C04 YES +YSY ring-3 C05 YES +YSY ring-3 C06 YES +YSY ring-3 C07 YES +YSY ring-3 C09 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -YSY SMILES ACDLabs 12.01 N#Cc1ccc(C2CCc3cncn32)c(F)c1 -YSY InChI InChI 1.03 InChI=1S/C13H10FN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,3,5,7-8,13H,2,4H2/t13-/m1/s1 -YSY InChIKey InChI 1.03 USUZGMWDZDXMDG-CYBMUJFWSA-N -YSY SMILES_CANONICAL CACTVS 3.385 Fc1cc(ccc1[C@H]2CCc3cncn23)C#N -YSY SMILES CACTVS 3.385 Fc1cc(ccc1[CH]2CCc3cncn23)C#N -YSY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(c(cc1C#N)F)[C@H]2CCc3n2cnc3 -YSY SMILES "OpenEye OEToolkits" 2.0.7 c1cc(c(cc1C#N)F)C2CCc3n2cnc3 +YSY SMILES ACDLabs 12.01 "N#Cc1ccc(C2CCc3cncn32)c(F)c1" +YSY InChI InChI 1.03 "InChI=1S/C13H10FN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,3,5,7-8,13H,2,4H2/t13-/m1/s1" +YSY InChIKey InChI 1.03 USUZGMWDZDXMDG-CYBMUJFWSA-N +YSY SMILES_CANONICAL CACTVS 3.385 "Fc1cc(ccc1[C@H]2CCc3cncn23)C#N" +YSY SMILES CACTVS 3.385 "Fc1cc(ccc1[CH]2CCc3cncn23)C#N" +YSY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C#N)F)[C@H]2CCc3n2cnc3" +YSY SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C#N)F)C2CCc3n2cnc3" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -YSY acedrg 243 "dictionary generator" -YSY acedrg_database 11 "data source" -YSY rdkit 2017.03.2 "Chemoinformatics tool" -YSY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YSY acedrg 326 "dictionary generator" +YSY acedrg_database 12 "data source" +YSY rdkit 2023.03.3 "Chemoinformatics tool" +YSY servalcat 0.4.120 'optimization tool' diff --git a/y/YTJ.cif b/y/YTJ.cif index 5c5ae818c..c9c096ee7 100644 --- a/y/YTJ.cif +++ b/y/YTJ.cif @@ -13,132 +13,191 @@ data_comp_YTJ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YTJ C24 C CH2 0 6.469 -5.367 25.865 -YTJ C23 C CH2 0 6.524 -4.116 25.043 -YTJ C22 C CR6 0 6.610 -1.739 25.393 -YTJ C25 C CH3 0 4.341 -5.417 26.988 -YTJ C26 C CR16 0 7.376 -1.299 24.318 -YTJ C21 C CR16 0 5.664 -0.897 25.982 -YTJ C11 C CSP 0 9.208 4.757 20.730 -YTJ C10 C CR6 0 10.386 4.453 21.507 -YTJ C1 C CR6 0 7.891 -0.128 21.403 -YTJ C12 C CR16 0 11.290 5.497 21.741 -YTJ C13 C CR16 0 12.437 5.262 22.482 -YTJ C14 C CR16 0 12.691 4.002 22.988 -YTJ C15 C CR16 0 11.797 2.963 22.759 -YTJ C16 C CR16 0 8.905 1.536 22.833 -YTJ C17 C CR6 0 8.012 0.473 22.659 -YTJ C18 C CR6 0 7.202 -0.004 23.808 -YTJ C19 C CR16 0 6.250 0.831 24.406 -YTJ C2 C CR6 0 8.594 -0.232 19.016 -YTJ C20 C CR6 0 5.498 0.382 25.476 -YTJ C3 C CR16 0 7.518 0.066 18.179 -YTJ C4 C CR16 0 8.339 -1.320 16.538 -YTJ C5 C CR16 0 9.434 -1.666 17.305 -YTJ C6 C CR16 0 9.559 -1.110 18.566 -YTJ C7 C CR16 0 9.591 1.444 20.536 -YTJ C8 C CR6 0 9.687 2.023 21.786 -YTJ C9 C CR6 0 10.630 3.156 22.018 -YTJ N1 N NR6 0 8.694 0.370 20.334 -YTJ N2 N NRD6 0 7.392 -0.470 16.958 -YTJ N3 N NSP 0 8.302 5.027 20.075 -YTJ O1 O O 0 7.138 -1.060 21.159 -YTJ O2 O O2 0 6.755 -2.998 25.912 -YTJ O3 O O2 0 5.140 -5.873 25.907 -YTJ CL1 CL CL 0 4.320 1.438 26.203 -YTJ H15 H H 0 6.787 -5.183 26.778 -YTJ H16 H H 0 7.062 -6.043 25.469 -YTJ H13 H H 0 5.681 -3.995 24.556 -YTJ H14 H H 0 7.248 -4.182 24.386 -YTJ H19 H H 0 3.426 -5.715 26.861 -YTJ H17 H H 0 4.364 -4.446 27.021 -YTJ H18 H H 0 4.688 -5.778 27.821 -YTJ H20 H H 0 8.013 -1.878 23.926 -YTJ H12 H H 0 5.143 -1.193 26.715 -YTJ H6 H H 0 11.123 6.358 21.399 -YTJ H7 H H 0 13.047 5.965 22.640 -YTJ H8 H H 0 13.473 3.846 23.492 -YTJ H9 H H 0 11.982 2.102 23.112 -YTJ H10 H H 0 8.980 1.937 23.688 -YTJ H11 H H 0 6.122 1.707 24.076 -YTJ H1 H H 0 6.858 0.667 18.488 -YTJ H2 H H 0 8.251 -1.697 15.680 -YTJ H3 H H 0 10.083 -2.267 16.983 -YTJ H4 H H 0 10.294 -1.329 19.107 -YTJ H5 H H 0 10.114 1.763 19.818 +YTJ C24 C1 C CH2 0 6.316 -5.406 25.799 +YTJ C23 C2 C CH2 0 6.607 -4.176 24.989 +YTJ C22 C3 C CR6 0 6.272 -1.739 25.308 +YTJ C25 C4 C CH3 0 4.346 -6.479 26.811 +YTJ C26 C5 C CR16 0 6.988 -1.322 24.185 +YTJ C21 C6 C CR16 0 5.657 -0.808 26.135 +YTJ C11 C7 C CSP 0 9.852 4.464 19.938 +YTJ C10 C8 C CR6 0 10.679 4.299 21.103 +YTJ C1 C9 C CR6 0 7.822 -0.157 21.470 +YTJ C12 C10 C CR16 0 11.575 5.336 21.377 +YTJ C13 C11 C CR16 0 12.383 5.277 22.491 +YTJ C14 C12 C CR16 0 12.290 4.211 23.348 +YTJ C15 C13 C CR16 0 11.389 3.189 23.096 +YTJ C16 C14 C CR16 0 8.813 1.570 22.846 +YTJ C17 C15 C CR6 0 7.903 0.520 22.699 +YTJ C18 C16 C CR6 0 7.158 0.042 23.905 +YTJ C19 C17 C CR16 0 6.498 0.963 24.734 +YTJ C2 C18 C CR6 0 8.534 -0.259 19.043 +YTJ C20 C19 C CR6 0 5.785 0.530 25.834 +YTJ C3 C20 C CR16 0 7.314 -0.481 18.403 +YTJ C4 C21 C CR16 0 8.343 -1.328 16.535 +YTJ C5 C22 C CR16 0 9.585 -1.094 17.060 +YTJ C6 C23 C CR16 0 9.681 -0.514 18.312 +YTJ C7 C24 C CR16 0 9.485 1.447 20.555 +YTJ C8 C25 C CR6 0 9.621 2.044 21.807 +YTJ C9 C26 C CR6 0 10.514 3.225 22.007 +YTJ N1 N1 N NH0 0 8.592 0.392 20.347 +YTJ N2 N2 N N20 0 7.220 -1.034 17.192 +YTJ N3 N3 N NSP 0 9.196 4.596 19.011 +YTJ O1 O1 O O 0 7.065 -1.089 21.237 +YTJ O2 O2 O O 0 6.073 -3.047 25.713 +YTJ O3 O3 O O2 0 4.912 -5.655 25.801 +YTJ CL1 CL1 CL CL 0 5.017 1.702 26.866 +YTJ H15 H15 H H 0 6.642 -5.273 26.719 +YTJ H16 H16 H H 0 6.789 -6.175 25.413 +YTJ H13 H13 H H 0 6.181 -4.244 24.106 +YTJ H14 H14 H H 0 7.578 -4.077 24.870 +YTJ H19 H19 H H 0 3.397 -6.581 26.646 +YTJ H17 H17 H H 0 4.472 -6.067 27.678 +YTJ H18 H18 H H 0 4.766 -7.353 26.797 +YTJ H20 H20 H H 0 7.422 -1.960 23.640 +YTJ H12 H12 H H 0 5.164 -1.086 26.885 +YTJ H6 H6 H H 0 11.640 6.070 20.789 +YTJ H7 H7 H H 0 13.001 5.971 22.663 +YTJ H8 H8 H H 0 12.844 4.170 24.110 +YTJ H9 H9 H H 0 11.341 2.463 23.703 +YTJ H10 H10 H H 0 8.888 1.986 23.694 +YTJ H11 H11 H H 0 6.569 1.892 24.559 +YTJ H1 H1 H H 0 6.517 -0.279 18.866 +YTJ H2 H2 H H 0 8.275 -1.711 15.677 +YTJ H3 H3 H H 0 10.365 -1.311 16.577 +YTJ H4 H4 H H 0 10.528 -0.370 18.689 +YTJ H5 H5 H H 0 10.003 1.765 19.836 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YTJ C24 C(CHHO)(OC)(H)2 +YTJ C23 C(OC[6a])(CHHO)(H)2 +YTJ C22 C[6a](C[6a]C[6a]H)2(OC){1|Cl<1>,2|C<3>} +YTJ C25 C(OC)(H)3 +YTJ C26 C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(H){2|H<1>,3|C<3>} +YTJ C21 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +YTJ C11 C(C[6a]C[6a]2)(N) +YTJ C10 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CN){2|H<1>,3|C<3>} +YTJ C1 C[6a](C[6a]C[6a]2)(N[6a]C[6a]2)(O){2|H<1>,5|C<3>} +YTJ C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +YTJ C13 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +YTJ C14 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +YTJ C15 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +YTJ C16 C[6a](C[6a]C[6a]2)2(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>} +YTJ C17 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){2|H<1>,5|C<3>} +YTJ C18 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|Cl<1>,1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>} +YTJ C19 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]2)(H){2|H<1>,3|C<3>} +YTJ C2 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(N[6a]C[6a]2){1|O<1>,2|H<1>,3|C<3>} +YTJ C20 C[6a](C[6a]C[6a]H)2(Cl){1|O<2>,2|C<3>} +YTJ C3 C[6a](C[6a]C[6a]N[6a])(N[6a]C[6a])(H){2|H<1>,3|C<3>} +YTJ C4 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +YTJ C5 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|N<3>} +YTJ C6 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +YTJ C7 C[6a](C[6a]C[6a]2)(N[6a]C[6a]2)(H){1|H<1>,1|O<1>,5|C<3>} +YTJ C8 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]H){1|C<2>,1|H<1>,5|C<3>} +YTJ C9 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){1|N<3>,2|C<3>,4|H<1>} +YTJ N1 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]O){1|N<2>,2|H<1>,4|C<3>} +YTJ N2 N[6a](C[6a]C[6a]H)2{1|C<3>,1|H<1>,1|N<3>} +YTJ N3 N(CC[6a]) +YTJ O1 O(C[6a]C[6a]N[6a]) +YTJ O2 O(C[6a]C[6a]2)(CCHH) +YTJ O3 O(CCHH)(CH3) +YTJ CL1 Cl(C[6a]C[6a]2) +YTJ H15 H(CCHO) +YTJ H16 H(CCHO) +YTJ H13 H(CCHO) +YTJ H14 H(CCHO) +YTJ H19 H(CHHO) +YTJ H17 H(CHHO) +YTJ H18 H(CHHO) +YTJ H20 H(C[6a]C[6a]2) +YTJ H12 H(C[6a]C[6a]2) +YTJ H6 H(C[6a]C[6a]2) +YTJ H7 H(C[6a]C[6a]2) +YTJ H8 H(C[6a]C[6a]2) +YTJ H9 H(C[6a]C[6a]2) +YTJ H10 H(C[6a]C[6a]2) +YTJ H11 H(C[6a]C[6a]2) +YTJ H1 H(C[6a]C[6a]N[6a]) +YTJ H2 H(C[6a]C[6a]N[6a]) +YTJ H3 H(C[6a]C[6a]2) +YTJ H4 H(C[6a]C[6a]2) +YTJ H5 H(C[6a]C[6a]N[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YTJ C4 C5 DOUBLE y 1.375 0.0134 1.375 0.0134 -YTJ C4 N2 SINGLE y 1.336 0.0101 1.336 0.0101 -YTJ C5 C6 SINGLE y 1.380 0.0132 1.380 0.0132 -YTJ C3 N2 DOUBLE y 1.333 0.0115 1.333 0.0115 -YTJ C2 C6 DOUBLE y 1.378 0.0100 1.378 0.0100 -YTJ C2 C3 SINGLE y 1.390 0.0107 1.390 0.0107 -YTJ C11 N3 TRIPLE n 1.149 0.0200 1.149 0.0200 -YTJ C2 N1 SINGLE n 1.450 0.0100 1.450 0.0100 -YTJ C11 C10 SINGLE n 1.442 0.0100 1.442 0.0100 -YTJ C7 N1 SINGLE y 1.408 0.0192 1.408 0.0192 -YTJ C1 N1 SINGLE y 1.409 0.0193 1.409 0.0193 -YTJ C7 C8 DOUBLE y 1.369 0.0200 1.369 0.0200 -YTJ C10 C12 DOUBLE y 1.398 0.0100 1.398 0.0100 -YTJ C10 C9 SINGLE y 1.409 0.0108 1.409 0.0108 -YTJ C12 C13 SINGLE y 1.382 0.0100 1.382 0.0100 -YTJ C1 O1 DOUBLE n 1.221 0.0100 1.221 0.0100 -YTJ C1 C17 SINGLE y 1.391 0.0109 1.391 0.0109 -YTJ C8 C9 SINGLE n 1.490 0.0100 1.490 0.0100 -YTJ C16 C8 SINGLE y 1.390 0.0100 1.390 0.0100 -YTJ C15 C9 DOUBLE y 1.393 0.0100 1.393 0.0100 -YTJ C13 C14 DOUBLE y 1.376 0.0124 1.376 0.0124 -YTJ C16 C17 DOUBLE y 1.394 0.0100 1.394 0.0100 -YTJ C17 C18 SINGLE n 1.484 0.0100 1.484 0.0100 +YTJ C4 C5 DOUBLE y 1.374 0.0147 1.374 0.0147 +YTJ C4 N2 SINGLE y 1.336 0.0102 1.336 0.0102 +YTJ C5 C6 SINGLE y 1.384 0.0100 1.384 0.0100 +YTJ C3 N2 DOUBLE y 1.333 0.0100 1.333 0.0100 +YTJ C2 C6 DOUBLE y 1.378 0.0100 1.378 0.0100 +YTJ C2 C3 SINGLE y 1.389 0.0115 1.389 0.0115 +YTJ C11 N3 TRIPLE n 1.143 0.0104 1.143 0.0104 +YTJ C2 N1 SINGLE n 1.445 0.0100 1.445 0.0100 +YTJ C11 C10 SINGLE n 1.438 0.0106 1.438 0.0106 +YTJ C7 N1 SINGLE y 1.387 0.0200 1.387 0.0200 +YTJ C1 N1 SINGLE y 1.445 0.0200 1.445 0.0200 +YTJ C7 C8 DOUBLE y 1.392 0.0114 1.392 0.0114 +YTJ C10 C12 DOUBLE y 1.397 0.0100 1.397 0.0100 +YTJ C10 C9 SINGLE y 1.406 0.0100 1.406 0.0100 +YTJ C12 C13 SINGLE y 1.379 0.0105 1.379 0.0105 +YTJ C1 O1 DOUBLE n 1.223 0.0100 1.223 0.0100 +YTJ C1 C17 SINGLE y 1.395 0.0118 1.395 0.0118 +YTJ C8 C9 SINGLE n 1.482 0.0100 1.482 0.0100 +YTJ C16 C8 SINGLE y 1.395 0.0100 1.395 0.0100 +YTJ C15 C9 DOUBLE y 1.392 0.0100 1.392 0.0100 +YTJ C13 C14 DOUBLE y 1.376 0.0151 1.376 0.0151 +YTJ C16 C17 DOUBLE y 1.392 0.0100 1.392 0.0100 +YTJ C17 C18 SINGLE n 1.483 0.0100 1.483 0.0100 YTJ C14 C15 SINGLE y 1.386 0.0100 1.386 0.0100 YTJ C26 C18 SINGLE y 1.398 0.0100 1.398 0.0100 -YTJ C18 C19 DOUBLE y 1.395 0.0132 1.395 0.0132 -YTJ C22 C26 DOUBLE y 1.387 0.0100 1.387 0.0100 -YTJ C19 C20 SINGLE y 1.379 0.0100 1.379 0.0100 -YTJ C24 C23 SINGLE n 1.491 0.0173 1.491 0.0173 -YTJ C23 O2 SINGLE n 1.433 0.0100 1.433 0.0100 -YTJ C24 O3 SINGLE n 1.414 0.0200 1.414 0.0200 -YTJ C25 O3 SINGLE n 1.415 0.0200 1.415 0.0200 -YTJ C22 O2 SINGLE n 1.369 0.0106 1.369 0.0106 -YTJ C22 C21 SINGLE y 1.393 0.0100 1.393 0.0100 -YTJ C21 C20 DOUBLE y 1.381 0.0107 1.381 0.0107 -YTJ C20 CL1 SINGLE n 1.741 0.0100 1.741 0.0100 -YTJ C24 H15 SINGLE n 1.089 0.0100 0.982 0.0175 -YTJ C24 H16 SINGLE n 1.089 0.0100 0.982 0.0175 -YTJ C23 H13 SINGLE n 1.089 0.0100 0.980 0.0133 -YTJ C23 H14 SINGLE n 1.089 0.0100 0.980 0.0133 -YTJ C25 H19 SINGLE n 1.089 0.0100 0.971 0.0146 -YTJ C25 H17 SINGLE n 1.089 0.0100 0.971 0.0146 -YTJ C25 H18 SINGLE n 1.089 0.0100 0.971 0.0146 -YTJ C26 H20 SINGLE n 1.082 0.0130 0.946 0.0100 -YTJ C21 H12 SINGLE n 1.082 0.0130 0.947 0.0100 -YTJ C12 H6 SINGLE n 1.082 0.0130 0.941 0.0168 -YTJ C13 H7 SINGLE n 1.082 0.0130 0.944 0.0150 -YTJ C14 H8 SINGLE n 1.082 0.0130 0.943 0.0180 -YTJ C15 H9 SINGLE n 1.082 0.0130 0.949 0.0126 -YTJ C16 H10 SINGLE n 1.082 0.0130 0.947 0.0177 -YTJ C19 H11 SINGLE n 1.082 0.0130 0.945 0.0103 -YTJ C3 H1 SINGLE n 1.082 0.0130 0.944 0.0200 -YTJ C4 H2 SINGLE n 1.082 0.0130 0.942 0.0166 -YTJ C5 H3 SINGLE n 1.082 0.0130 0.941 0.0154 -YTJ C6 H4 SINGLE n 1.082 0.0130 0.939 0.0161 -YTJ C7 H5 SINGLE n 1.082 0.0130 0.944 0.0200 +YTJ C18 C19 DOUBLE y 1.395 0.0123 1.395 0.0123 +YTJ C22 C26 DOUBLE y 1.389 0.0100 1.389 0.0100 +YTJ C19 C20 SINGLE y 1.382 0.0100 1.382 0.0100 +YTJ C24 C23 SINGLE n 1.501 0.0100 1.501 0.0100 +YTJ C23 O2 SINGLE n 1.435 0.0146 1.435 0.0146 +YTJ C24 O3 SINGLE n 1.411 0.0200 1.411 0.0200 +YTJ C25 O3 SINGLE n 1.413 0.0146 1.413 0.0146 +YTJ C22 O2 SINGLE n 1.372 0.0112 1.372 0.0112 +YTJ C22 C21 SINGLE y 1.391 0.0131 1.391 0.0131 +YTJ C21 C20 DOUBLE y 1.379 0.0100 1.379 0.0100 +YTJ C20 CL1 SINGLE n 1.740 0.0100 1.740 0.0100 +YTJ C24 H15 SINGLE n 1.092 0.0100 0.982 0.0191 +YTJ C24 H16 SINGLE n 1.092 0.0100 0.982 0.0191 +YTJ C23 H13 SINGLE n 1.092 0.0100 0.983 0.0200 +YTJ C23 H14 SINGLE n 1.092 0.0100 0.983 0.0200 +YTJ C25 H19 SINGLE n 1.092 0.0100 0.968 0.0164 +YTJ C25 H17 SINGLE n 1.092 0.0100 0.968 0.0164 +YTJ C25 H18 SINGLE n 1.092 0.0100 0.968 0.0164 +YTJ C26 H20 SINGLE n 1.085 0.0150 0.946 0.0105 +YTJ C21 H12 SINGLE n 1.085 0.0150 0.940 0.0142 +YTJ C12 H6 SINGLE n 1.085 0.0150 0.943 0.0163 +YTJ C13 H7 SINGLE n 1.085 0.0150 0.945 0.0183 +YTJ C14 H8 SINGLE n 1.085 0.0150 0.943 0.0175 +YTJ C15 H9 SINGLE n 1.085 0.0150 0.948 0.0146 +YTJ C16 H10 SINGLE n 1.085 0.0150 0.948 0.0145 +YTJ C19 H11 SINGLE n 1.085 0.0150 0.948 0.0100 +YTJ C3 H1 SINGLE n 1.085 0.0150 0.945 0.0200 +YTJ C4 H2 SINGLE n 1.085 0.0150 0.942 0.0182 +YTJ C5 H3 SINGLE n 1.085 0.0150 0.942 0.0151 +YTJ C6 H4 SINGLE n 1.085 0.0150 0.938 0.0140 +YTJ C7 H5 SINGLE n 1.085 0.0150 0.945 0.0200 loop_ _chem_comp_angle.comp_id @@ -147,97 +206,97 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YTJ C23 C24 O3 109.888 1.80 -YTJ C23 C24 H15 109.651 1.50 -YTJ C23 C24 H16 109.651 1.50 -YTJ O3 C24 H15 109.622 1.50 -YTJ O3 C24 H16 109.622 1.50 -YTJ H15 C24 H16 108.274 1.50 -YTJ C24 C23 O2 108.191 1.75 -YTJ C24 C23 H13 110.064 1.50 -YTJ C24 C23 H14 110.064 1.50 -YTJ O2 C23 H13 110.038 1.50 -YTJ O2 C23 H14 110.038 1.50 -YTJ H13 C23 H14 108.428 1.98 -YTJ C26 C22 O2 121.250 3.00 -YTJ C26 C22 C21 120.483 1.50 -YTJ O2 C22 C21 118.268 3.00 -YTJ O3 C25 H19 109.470 1.50 -YTJ O3 C25 H17 109.470 1.50 -YTJ O3 C25 H18 109.470 1.50 -YTJ H19 C25 H17 109.532 1.53 -YTJ H19 C25 H18 109.532 1.53 -YTJ H17 C25 H18 109.532 1.53 -YTJ C18 C26 C22 120.128 1.50 -YTJ C18 C26 H20 119.995 1.50 -YTJ C22 C26 H20 119.876 1.50 -YTJ C22 C21 C20 118.758 1.50 -YTJ C22 C21 H12 120.749 1.50 -YTJ C20 C21 H12 120.493 1.50 -YTJ N3 C11 C10 177.968 1.50 -YTJ C11 C10 C12 117.760 1.50 -YTJ C11 C10 C9 121.146 1.50 -YTJ C12 C10 C9 121.094 1.50 -YTJ N1 C1 O1 116.550 1.80 -YTJ N1 C1 C17 119.551 3.00 -YTJ O1 C1 C17 123.898 1.50 -YTJ C10 C12 C13 119.676 1.50 -YTJ C10 C12 H6 120.409 1.50 -YTJ C13 C12 H6 119.914 1.50 -YTJ C12 C13 C14 120.016 1.50 -YTJ C12 C13 H7 119.946 1.50 -YTJ C14 C13 H7 120.037 1.50 -YTJ C13 C14 C15 120.070 1.50 -YTJ C13 C14 H8 120.017 1.50 -YTJ C15 C14 H8 119.913 1.50 -YTJ C9 C15 C14 121.306 1.50 -YTJ C9 C15 H9 119.160 1.50 -YTJ C14 C15 H9 119.534 1.50 -YTJ C8 C16 C17 121.025 1.50 -YTJ C8 C16 H10 119.488 1.50 -YTJ C17 C16 H10 119.488 1.50 -YTJ C1 C17 C16 119.116 1.64 -YTJ C1 C17 C18 120.498 1.63 -YTJ C16 C17 C18 120.386 1.52 -YTJ C17 C18 C26 120.643 1.52 -YTJ C17 C18 C19 120.643 1.52 -YTJ C26 C18 C19 118.713 1.50 -YTJ C18 C19 C20 120.572 1.50 -YTJ C18 C19 H11 119.612 1.50 -YTJ C20 C19 H11 119.816 1.50 -YTJ C6 C2 C3 118.747 1.50 -YTJ C6 C2 N1 120.707 1.50 -YTJ C3 C2 N1 120.546 1.53 -YTJ C19 C20 C21 121.346 1.50 -YTJ C19 C20 CL1 119.528 1.50 -YTJ C21 C20 CL1 119.126 1.50 -YTJ N2 C3 C2 121.922 1.50 -YTJ N2 C3 H1 119.279 1.50 -YTJ C2 C3 H1 118.799 1.50 -YTJ C5 C4 N2 123.259 1.50 -YTJ C5 C4 H2 118.598 1.50 -YTJ N2 C4 H2 118.143 1.50 -YTJ C4 C5 C6 118.986 1.50 -YTJ C4 C5 H3 120.927 1.50 -YTJ C6 C5 H3 120.087 1.50 -YTJ C5 C6 C2 119.620 1.50 -YTJ C5 C6 H4 120.038 1.50 -YTJ C2 C6 H4 120.341 1.50 -YTJ N1 C7 C8 119.551 3.00 -YTJ N1 C7 H5 119.880 1.50 -YTJ C8 C7 H5 120.568 1.50 -YTJ C7 C8 C9 120.368 1.50 -YTJ C7 C8 C16 119.116 1.64 -YTJ C9 C8 C16 120.516 1.52 -YTJ C10 C9 C8 121.259 1.64 -YTJ C10 C9 C15 117.837 1.50 -YTJ C8 C9 C15 120.904 1.52 -YTJ C2 N1 C7 119.648 1.50 -YTJ C2 N1 C1 118.711 1.56 -YTJ C7 N1 C1 121.641 1.50 -YTJ C4 N2 C3 117.466 1.50 -YTJ C23 O2 C22 117.563 1.50 -YTJ C24 O3 C25 112.505 3.00 +YTJ C23 C24 O3 110.069 3.00 +YTJ C23 C24 H15 109.629 1.50 +YTJ C23 C24 H16 109.629 1.50 +YTJ O3 C24 H15 109.650 1.50 +YTJ O3 C24 H16 109.650 1.50 +YTJ H15 C24 H16 108.266 1.87 +YTJ C24 C23 O2 108.289 3.00 +YTJ C24 C23 H13 110.010 1.50 +YTJ C24 C23 H14 110.010 1.50 +YTJ O2 C23 H13 109.989 1.50 +YTJ O2 C23 H14 109.989 1.50 +YTJ H13 C23 H14 108.418 3.00 +YTJ C26 C22 O2 122.028 1.50 +YTJ C26 C22 C21 120.629 1.50 +YTJ O2 C22 C21 117.342 3.00 +YTJ O3 C25 H19 109.428 1.50 +YTJ O3 C25 H17 109.428 1.50 +YTJ O3 C25 H18 109.428 1.50 +YTJ H19 C25 H17 109.526 2.98 +YTJ H19 C25 H18 109.526 2.98 +YTJ H17 C25 H18 109.526 2.98 +YTJ C18 C26 C22 120.425 1.50 +YTJ C18 C26 H20 119.805 1.50 +YTJ C22 C26 H20 119.769 1.50 +YTJ C22 C21 C20 118.693 1.50 +YTJ C22 C21 H12 120.622 1.50 +YTJ C20 C21 H12 120.684 1.50 +YTJ N3 C11 C10 180.000 3.00 +YTJ C11 C10 C12 118.011 1.50 +YTJ C11 C10 C9 121.130 1.50 +YTJ C12 C10 C9 120.859 1.50 +YTJ N1 C1 O1 117.514 3.00 +YTJ N1 C1 C17 116.794 1.50 +YTJ O1 C1 C17 125.692 3.00 +YTJ C10 C12 C13 119.784 1.50 +YTJ C10 C12 H6 120.196 1.50 +YTJ C13 C12 H6 120.019 1.50 +YTJ C12 C13 C14 119.988 1.50 +YTJ C12 C13 H7 119.951 1.50 +YTJ C14 C13 H7 120.061 1.50 +YTJ C13 C14 C15 120.028 1.50 +YTJ C13 C14 H8 120.047 1.50 +YTJ C15 C14 H8 119.925 1.50 +YTJ C9 C15 C14 121.175 1.50 +YTJ C9 C15 H9 119.240 1.50 +YTJ C14 C15 H9 119.585 1.50 +YTJ C8 C16 C17 121.817 1.50 +YTJ C8 C16 H10 119.002 1.50 +YTJ C17 C16 H10 119.181 1.50 +YTJ C1 C17 C16 119.839 2.74 +YTJ C1 C17 C18 119.536 1.81 +YTJ C16 C17 C18 120.624 2.79 +YTJ C17 C18 C26 120.527 2.79 +YTJ C17 C18 C19 120.527 2.79 +YTJ C26 C18 C19 118.945 1.50 +YTJ C18 C19 C20 119.781 1.50 +YTJ C18 C19 H11 120.032 1.50 +YTJ C20 C19 H11 120.187 1.50 +YTJ C6 C2 C3 118.779 1.63 +YTJ C6 C2 N1 120.521 1.55 +YTJ C3 C2 N1 120.700 2.82 +YTJ C19 C20 C21 121.526 1.50 +YTJ C19 C20 CL1 119.363 1.50 +YTJ C21 C20 CL1 119.111 1.50 +YTJ N2 C3 C2 121.952 1.67 +YTJ N2 C3 H1 119.136 1.50 +YTJ C2 C3 H1 118.912 1.50 +YTJ C5 C4 N2 122.993 2.84 +YTJ C5 C4 H2 118.717 1.50 +YTJ N2 C4 H2 118.290 1.50 +YTJ C4 C5 C6 119.033 1.50 +YTJ C4 C5 H3 120.887 1.50 +YTJ C6 C5 H3 120.080 1.50 +YTJ C5 C6 C2 119.659 1.50 +YTJ C5 C6 H4 120.030 1.50 +YTJ C2 C6 H4 120.311 1.50 +YTJ N1 C7 C8 119.271 3.00 +YTJ N1 C7 H5 119.659 1.50 +YTJ C8 C7 H5 121.070 3.00 +YTJ C7 C8 C9 120.155 1.50 +YTJ C7 C8 C16 119.839 2.74 +YTJ C9 C8 C16 120.005 2.79 +YTJ C10 C9 C8 121.137 3.00 +YTJ C10 C9 C15 118.165 1.50 +YTJ C8 C9 C15 120.698 2.79 +YTJ C2 N1 C7 119.795 1.50 +YTJ C2 N1 C1 117.766 3.00 +YTJ C7 N1 C1 122.439 1.50 +YTJ C4 N2 C3 117.583 2.04 +YTJ C23 O2 C22 117.609 1.50 +YTJ C24 O3 C25 112.460 3.00 loop_ _chem_comp_tor.comp_id @@ -249,39 +308,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -YTJ sp3_sp3_1 O2 C23 C24 O3 180.000 10.0 3 -YTJ sp3_sp3_13 C23 C24 O3 C25 180.000 10.0 3 -YTJ const_sp2_sp2_9 C12 C13 C14 C15 0.000 5.0 2 -YTJ const_13 C13 C14 C15 C9 0.000 10.0 2 -YTJ const_17 C14 C15 C9 C10 0.000 10.0 2 -YTJ const_37 C8 C16 C17 C1 0.000 10.0 2 -YTJ const_33 C17 C16 C8 C7 0.000 10.0 2 -YTJ sp2_sp2_9 C1 C17 C18 C26 180.000 5.0 2 -YTJ const_51 C17 C18 C19 C20 180.000 10.0 2 -YTJ const_54 C18 C19 C20 CL1 180.000 10.0 2 -YTJ const_77 C6 C2 C3 N2 0.000 10.0 2 -YTJ const_61 C3 C2 C6 C5 0.000 10.0 2 -YTJ sp2_sp2_1 C6 C2 N1 C7 180.000 5.0 2 -YTJ const_75 C2 C3 N2 C4 0.000 10.0 2 -YTJ sp3_sp3_10 C24 C23 O2 C22 180.000 10.0 3 -YTJ const_69 N2 C4 C5 C6 0.000 10.0 2 -YTJ const_73 C5 C4 N2 C3 0.000 10.0 2 -YTJ const_65 C4 C5 C6 C2 0.000 10.0 2 -YTJ const_30 N1 C7 C8 C9 180.000 10.0 2 -YTJ const_26 C8 C7 N1 C2 180.000 10.0 2 -YTJ sp2_sp2_5 C7 C8 C9 C10 180.000 5.0 2 -YTJ sp2_sp2_13 C26 C22 O2 C23 180.000 5.0 2 -YTJ const_43 O2 C22 C26 C18 180.000 10.0 2 -YTJ const_90 C20 C21 C22 O2 180.000 10.0 2 -YTJ sp3_sp3_16 H19 C25 O3 C24 180.000 10.0 3 -YTJ const_47 C17 C18 C26 C22 180.000 10.0 2 -YTJ const_59 CL1 C20 C21 C22 180.000 10.0 2 -YTJ other_tor_1 N3 C11 C10 C12 90.000 10.0 1 -YTJ const_84 C11 C10 C9 C8 0.000 10.0 2 -YTJ const_sp2_sp2_3 C11 C10 C12 C13 180.000 5.0 2 -YTJ const_87 O1 C1 C17 C16 180.000 10.0 2 -YTJ const_24 O1 C1 N1 C2 0.000 10.0 2 -YTJ const_sp2_sp2_5 C10 C12 C13 C14 0.000 5.0 2 +YTJ sp3_sp3_1 O2 C23 C24 O3 180.000 10.0 3 +YTJ sp3_sp3_2 C23 C24 O3 C25 180.000 10.0 3 +YTJ const_0 C12 C13 C14 C15 0.000 0.0 1 +YTJ const_1 C13 C14 C15 C9 0.000 0.0 1 +YTJ const_2 C14 C15 C9 C10 0.000 0.0 1 +YTJ const_3 C8 C16 C17 C1 0.000 0.0 1 +YTJ const_4 C17 C16 C8 C7 0.000 0.0 1 +YTJ sp2_sp2_1 C1 C17 C18 C26 180.000 5.0 2 +YTJ const_5 C17 C18 C19 C20 180.000 0.0 1 +YTJ const_6 C18 C19 C20 CL1 180.000 0.0 1 +YTJ const_7 C6 C2 C3 N2 0.000 0.0 1 +YTJ const_8 C3 C2 C6 C5 0.000 0.0 1 +YTJ sp2_sp2_2 C6 C2 N1 C7 180.000 5.0 2 +YTJ const_9 C2 C3 N2 C4 0.000 0.0 1 +YTJ sp2_sp3_1 C24 C23 O2 C22 180.000 20.0 3 +YTJ const_10 N2 C4 C5 C6 0.000 0.0 1 +YTJ const_11 C5 C4 N2 C3 0.000 0.0 1 +YTJ const_12 C4 C5 C6 C2 0.000 0.0 1 +YTJ const_13 N1 C7 C8 C9 180.000 0.0 1 +YTJ const_14 C8 C7 N1 C2 180.000 0.0 1 +YTJ sp2_sp2_3 C7 C8 C9 C10 180.000 5.0 2 +YTJ sp2_sp2_4 C26 C22 O2 C23 180.000 5.0 2 +YTJ const_15 O2 C22 C26 C18 180.000 0.0 1 +YTJ const_16 C20 C21 C22 O2 180.000 0.0 1 +YTJ sp3_sp3_3 H19 C25 O3 C24 180.000 10.0 3 +YTJ const_17 C17 C18 C26 C22 180.000 0.0 1 +YTJ const_18 CL1 C20 C21 C22 180.000 0.0 1 +YTJ const_19 C11 C10 C9 C8 0.000 0.0 1 +YTJ const_20 C11 C10 C12 C13 180.000 0.0 1 +YTJ const_21 O1 C1 C17 C16 180.000 0.0 1 +YTJ const_22 O1 C1 N1 C2 0.000 0.0 1 +YTJ const_23 C10 C12 C13 C14 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -294,24 +352,24 @@ YTJ plan-1 C12 0.020 YTJ plan-1 C13 0.020 YTJ plan-1 C14 0.020 YTJ plan-1 C15 0.020 -YTJ plan-1 C8 0.020 -YTJ plan-1 C9 0.020 -YTJ plan-1 H6 0.020 -YTJ plan-1 H7 0.020 -YTJ plan-1 H8 0.020 -YTJ plan-1 H9 0.020 -YTJ plan-2 C1 0.020 +YTJ plan-1 C8 0.020 +YTJ plan-1 C9 0.020 +YTJ plan-1 H6 0.020 +YTJ plan-1 H7 0.020 +YTJ plan-1 H8 0.020 +YTJ plan-1 H9 0.020 +YTJ plan-2 C1 0.020 YTJ plan-2 C16 0.020 YTJ plan-2 C17 0.020 YTJ plan-2 C18 0.020 -YTJ plan-2 C2 0.020 -YTJ plan-2 C7 0.020 -YTJ plan-2 C8 0.020 -YTJ plan-2 C9 0.020 +YTJ plan-2 C2 0.020 +YTJ plan-2 C7 0.020 +YTJ plan-2 C8 0.020 +YTJ plan-2 C9 0.020 YTJ plan-2 H10 0.020 -YTJ plan-2 H5 0.020 -YTJ plan-2 N1 0.020 -YTJ plan-2 O1 0.020 +YTJ plan-2 H5 0.020 +YTJ plan-2 N1 0.020 +YTJ plan-2 O1 0.020 YTJ plan-3 C17 0.020 YTJ plan-3 C18 0.020 YTJ plan-3 C19 0.020 @@ -323,18 +381,48 @@ YTJ plan-3 CL1 0.020 YTJ plan-3 H11 0.020 YTJ plan-3 H12 0.020 YTJ plan-3 H20 0.020 -YTJ plan-3 O2 0.020 -YTJ plan-4 C2 0.020 -YTJ plan-4 C3 0.020 -YTJ plan-4 C4 0.020 -YTJ plan-4 C5 0.020 -YTJ plan-4 C6 0.020 -YTJ plan-4 H1 0.020 -YTJ plan-4 H2 0.020 -YTJ plan-4 H3 0.020 -YTJ plan-4 H4 0.020 -YTJ plan-4 N1 0.020 -YTJ plan-4 N2 0.020 +YTJ plan-3 O2 0.020 +YTJ plan-4 C2 0.020 +YTJ plan-4 C3 0.020 +YTJ plan-4 C4 0.020 +YTJ plan-4 C5 0.020 +YTJ plan-4 C6 0.020 +YTJ plan-4 H1 0.020 +YTJ plan-4 H2 0.020 +YTJ plan-4 H3 0.020 +YTJ plan-4 H4 0.020 +YTJ plan-4 N1 0.020 +YTJ plan-4 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +YTJ ring-1 C10 YES +YTJ ring-1 C12 YES +YTJ ring-1 C13 YES +YTJ ring-1 C14 YES +YTJ ring-1 C15 YES +YTJ ring-1 C9 YES +YTJ ring-2 C1 YES +YTJ ring-2 C16 YES +YTJ ring-2 C17 YES +YTJ ring-2 C7 YES +YTJ ring-2 C8 YES +YTJ ring-2 N1 YES +YTJ ring-3 C22 YES +YTJ ring-3 C26 YES +YTJ ring-3 C21 YES +YTJ ring-3 C18 YES +YTJ ring-3 C19 YES +YTJ ring-3 C20 YES +YTJ ring-4 C2 YES +YTJ ring-4 C3 YES +YTJ ring-4 C4 YES +YTJ ring-4 C5 YES +YTJ ring-4 C6 YES +YTJ ring-4 N2 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -342,20 +430,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -YTJ SMILES ACDLabs 12.01 N#Cc1ccccc1C1=CN(c2cnccc2)C(=O)C(=C1)c1cc(OCCOC)cc(Cl)c1 -YTJ InChI InChI 1.03 InChI=1S/C26H20ClN3O3/c1-32-9-10-33-23-12-19(11-21(27)14-23)25-13-20(24-7-3-2-5-18(24)15-28)17-30(26(25)31)22-6-4-8-29-16-22/h2-8,11-14,16-17H,9-10H2,1H3 -YTJ InChIKey InChI 1.03 QRCHFFNDYYKHQM-UHFFFAOYSA-N -YTJ SMILES_CANONICAL CACTVS 3.385 COCCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O)c3cccnc3)c4ccccc4C#N -YTJ SMILES CACTVS 3.385 COCCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O)c3cccnc3)c4ccccc4C#N -YTJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 COCCOc1cc(cc(c1)Cl)C2=CC(=CN(C2=O)c3cccnc3)c4ccccc4C#N -YTJ SMILES "OpenEye OEToolkits" 2.0.7 COCCOc1cc(cc(c1)Cl)C2=CC(=CN(C2=O)c3cccnc3)c4ccccc4C#N +YTJ SMILES ACDLabs 12.01 "N#Cc1ccccc1C1=CN(c2cnccc2)C(=O)C(=C1)c1cc(OCCOC)cc(Cl)c1" +YTJ InChI InChI 1.03 "InChI=1S/C26H20ClN3O3/c1-32-9-10-33-23-12-19(11-21(27)14-23)25-13-20(24-7-3-2-5-18(24)15-28)17-30(26(25)31)22-6-4-8-29-16-22/h2-8,11-14,16-17H,9-10H2,1H3" +YTJ InChIKey InChI 1.03 QRCHFFNDYYKHQM-UHFFFAOYSA-N +YTJ SMILES_CANONICAL CACTVS 3.385 "COCCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O)c3cccnc3)c4ccccc4C#N" +YTJ SMILES CACTVS 3.385 "COCCOc1cc(Cl)cc(c1)C2=CC(=CN(C2=O)c3cccnc3)c4ccccc4C#N" +YTJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COCCOc1cc(cc(c1)Cl)C2=CC(=CN(C2=O)c3cccnc3)c4ccccc4C#N" +YTJ SMILES "OpenEye OEToolkits" 2.0.7 "COCCOc1cc(cc(c1)Cl)C2=CC(=CN(C2=O)c3cccnc3)c4ccccc4C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -YTJ acedrg 243 "dictionary generator" -YTJ acedrg_database 11 "data source" -YTJ rdkit 2017.03.2 "Chemoinformatics tool" -YTJ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YTJ acedrg 326 "dictionary generator" +YTJ acedrg_database 12 "data source" +YTJ rdkit 2023.03.3 "Chemoinformatics tool" +YTJ servalcat 0.4.120 'optimization tool' diff --git a/y/YW2.cif b/y/YW2.cif index 49a11daf5..6f9cb8fc3 100644 --- a/y/YW2.cif +++ b/y/YW2.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,196 +7,284 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -YW2 YW2 (1R,3R,7E,17beta)-17-{(5S)-5-hydroxy-5-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-1-yl]penta-1,3-diyn-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol NON-POLYMER 81 37 . -# +YW2 YW2 "(1R,3R,7E,17beta)-17-{(5S)-5-hydroxy-5-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-1-yl]penta-1,3-diyn-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol" NON-POLYMER 81 37 . + data_comp_YW2 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YW2 C17 C CH1 0 13.958 3.344 26.198 -YW2 C20 C CSP 0 13.000 2.272 26.530 -YW2 C22 C CSP 0 12.184 1.453 26.852 -YW2 C23 C CSP 0 11.246 0.518 27.306 -YW2 O03 O OH1 0 9.444 -1.416 29.506 -YW2 C24 C CSP 0 10.480 -0.316 27.686 -YW2 C25 C CH1 0 9.455 -1.300 28.081 -YW2 C35 C CH1 0 6.609 -0.656 25.481 -YW2 C38 C CH2 0 6.114 0.688 26.021 -YW2 C36 C CH2 0 5.664 -1.770 25.936 -YW2 C37 C CH2 0 8.023 -0.931 26.016 -YW2 C34 C CH2 0 7.504 0.362 28.080 -YW2 C33 C CH1 0 6.087 0.640 27.550 -YW2 C32 C CH2 0 5.142 -0.472 28.008 -YW2 C31 C CH1 0 5.638 -1.814 27.465 -YW2 C30 C CH2 0 7.055 -2.085 27.995 -YW2 C29 C CT 0 8.039 -0.984 27.556 -YW2 C13 C CT 0 13.282 4.624 25.643 -YW2 C14 C CH1 0 14.517 5.303 24.996 -YW2 C15 C CH2 0 15.170 4.163 24.221 -YW2 C16 C CH2 0 14.958 2.924 25.114 -YW2 C12 C CH2 0 12.750 5.587 26.710 -YW2 C11 C CH2 0 12.444 6.982 26.158 -YW2 C09 C CH2 0 13.636 7.601 25.415 -YW2 C08 C CR6 0 14.213 6.655 24.391 -YW2 C18 C CH3 0 12.181 4.296 24.614 -YW2 C07 C C1 0 14.447 6.947 23.105 -YW2 C06 C C1 0 14.204 8.150 22.467 -YW2 C05 C CR6 0 13.557 8.328 21.289 -YW2 C04 C CH2 0 13.345 9.685 20.670 -YW2 C03 C CH1 0 13.877 9.758 19.239 -YW2 C02 C CR6 0 13.419 8.601 18.375 -YW2 C01 C CH1 0 13.504 7.227 19.016 -YW2 C10 C CH2 0 12.965 7.223 20.448 -YW2 C28 C C2 0 12.997 8.799 17.136 -YW2 O01 O OH1 0 12.795 6.216 18.304 -YW2 O02 O OH1 0 15.299 9.795 19.279 -YW2 H1 H H 0 14.451 3.583 27.038 -YW2 H2 H H 0 9.472 -0.652 29.876 -YW2 H3 H H 0 9.728 -2.174 27.713 -YW2 H4 H H 0 6.632 -0.626 24.490 -YW2 H5 H H 0 6.712 1.409 25.720 -YW2 H6 H H 0 5.210 0.873 25.677 -YW2 H7 H H 0 4.758 -1.601 25.592 -YW2 H8 H H 0 5.973 -2.634 25.582 -YW2 H9 H H 0 8.632 -0.216 25.701 -YW2 H10 H H 0 8.351 -1.793 25.656 -YW2 H11 H H 0 8.107 1.093 27.795 -YW2 H12 H H 0 7.486 0.347 29.070 -YW2 H13 H H 0 5.769 1.511 27.903 -YW2 H14 H H 0 4.232 -0.295 27.677 -YW2 H15 H H 0 5.112 -0.501 28.992 -YW2 H16 H H 0 5.031 -2.538 27.765 -YW2 H17 H H 0 7.372 -2.960 27.656 -YW2 H18 H H 0 7.029 -2.131 28.983 -YW2 H19 H H 0 15.131 5.483 25.739 -YW2 H20 H H 0 16.122 4.337 24.083 -YW2 H21 H H 0 14.744 4.042 23.349 -YW2 H22 H H 0 14.605 2.177 24.579 -YW2 H23 H H 0 15.811 2.644 25.516 -YW2 H24 H H 0 13.409 5.670 27.428 -YW2 H25 H H 0 11.935 5.216 27.102 -YW2 H26 H H 0 12.192 7.566 26.895 -YW2 H27 H H 0 11.684 6.927 25.551 -YW2 H28 H H 0 14.326 7.830 26.058 -YW2 H29 H H 0 13.348 8.418 24.982 -YW2 H30 H H 0 11.357 4.069 25.082 -YW2 H31 H H 0 12.450 3.542 24.060 -YW2 H32 H H 0 12.017 5.066 24.044 -YW2 H33 H H 0 14.819 6.258 22.585 -YW2 H34 H H 0 14.520 8.924 22.897 -YW2 H35 H H 0 12.390 9.892 20.665 -YW2 H36 H H 0 13.794 10.366 21.210 -YW2 H37 H H 0 13.571 10.595 18.828 -YW2 H38 H H 0 14.448 6.962 19.034 -YW2 H39 H H 0 11.993 7.327 20.420 -YW2 H40 H H 0 13.157 6.356 20.854 -YW2 H41 H H 0 12.723 8.081 16.604 -YW2 H42 H H 0 12.971 9.663 16.779 -YW2 H43 H H 0 13.075 5.458 18.546 -YW2 H44 H H 0 15.589 10.094 18.546 +YW2 C17 C1 C CH1 0 13.781 3.295 26.003 +YW2 C20 C2 C CSP 0 12.880 2.219 26.463 +YW2 C22 C3 C CSP 0 12.140 1.354 26.851 +YW2 C23 C4 C CSP 0 11.272 0.373 27.305 +YW2 O03 O1 O OH1 0 9.725 -1.653 29.553 +YW2 C24 C5 C CSP 0 10.508 -0.456 27.689 +YW2 C25 C6 C CH1 0 9.532 -1.465 28.147 +YW2 C35 C7 C CH1 0 6.317 -0.746 25.869 +YW2 C38 C8 C CH2 0 5.895 0.606 26.489 +YW2 C36 C9 C CH2 0 5.419 -1.878 26.418 +YW2 C37 C10 C CH2 0 7.793 -1.039 26.228 +YW2 C34 C11 C CH2 0 7.516 0.242 28.390 +YW2 C33 C12 C CH1 0 6.040 0.531 28.026 +YW2 C32 C13 C CH2 0 5.141 -0.597 28.582 +YW2 C31 C14 C CH1 0 5.566 -1.945 27.955 +YW2 C30 C15 C CH2 0 7.041 -2.241 28.320 +YW2 C29 C16 C CT 0 7.985 -1.120 27.777 +YW2 C13 C17 C CT 0 13.028 4.608 25.572 +YW2 C14 C18 C CH1 0 14.167 5.251 24.711 +YW2 C15 C19 C CH2 0 14.738 4.103 23.874 +YW2 C16 C20 C CH2 0 14.632 2.870 24.793 +YW2 C12 C21 C CH2 0 12.725 5.586 26.731 +YW2 C11 C22 C CH2 0 12.484 7.045 26.301 +YW2 C09 C23 C CH2 0 13.499 7.572 25.275 +YW2 C08 C24 C CR6 0 13.782 6.606 24.134 +YW2 C18 C25 C CH3 0 11.720 4.312 24.772 +YW2 C07 C26 C C1 0 13.643 6.857 22.808 +YW2 C06 C27 C C1 0 13.563 8.109 22.152 +YW2 C05 C28 C CR6 0 13.391 8.368 20.803 +YW2 C04 C29 C CH2 0 13.308 9.792 20.294 +YW2 C03 C30 C CH1 0 14.366 10.100 19.235 +YW2 C02 C31 C CR6 0 14.441 9.030 18.149 +YW2 C01 C32 C CH1 0 14.370 7.573 18.608 +YW2 C10 C33 C CH2 0 13.282 7.377 19.663 +YW2 C28 C34 C C2 0 14.590 9.382 16.876 +YW2 O01 O2 O OH1 0 14.120 6.644 17.550 +YW2 O02 O3 O OH1 0 15.648 10.230 19.848 +YW2 H1 H1 H H 0 14.394 3.503 26.752 +YW2 H2 H2 H H 0 9.700 -0.935 29.974 +YW2 H3 H3 H H 0 9.774 -2.315 27.700 +YW2 H4 H4 H H 0 6.223 -0.700 24.881 +YW2 H5 H5 H H 0 4.959 0.808 26.249 +YW2 H6 H6 H H 0 6.461 1.331 26.132 +YW2 H7 H7 H H 0 5.681 -2.740 26.017 +YW2 H8 H8 H H 0 4.478 -1.707 26.178 +YW2 H9 H9 H H 0 8.369 -0.333 25.855 +YW2 H10 H10 H H 0 8.074 -1.886 25.813 +YW2 H11 H11 H H 0 8.087 0.971 28.059 +YW2 H12 H12 H H 0 7.619 0.219 29.368 +YW2 H13 H13 H H 0 5.767 1.399 28.426 +YW2 H14 H14 H H 0 5.225 -0.641 29.564 +YW2 H15 H15 H H 0 4.196 -0.410 28.368 +YW2 H16 H16 H H 0 4.989 -2.671 28.311 +YW2 H17 H17 H H 0 7.306 -3.111 27.946 +YW2 H18 H18 H H 0 7.132 -2.310 29.298 +YW2 H19 H19 H H 0 14.900 5.463 25.341 +YW2 H20 H20 H H 0 15.673 4.279 23.633 +YW2 H21 H21 H H 0 14.221 3.970 23.050 +YW2 H22 H22 H H 0 15.522 2.583 25.076 +YW2 H23 H23 H H 0 14.214 2.128 24.312 +YW2 H24 H24 H H 0 13.473 5.578 27.365 +YW2 H25 H25 H H 0 11.935 5.272 27.219 +YW2 H26 H26 H H 0 11.586 7.125 25.926 +YW2 H27 H27 H H 0 12.518 7.615 27.094 +YW2 H28 H28 H H 0 13.156 8.417 24.915 +YW2 H29 H29 H H 0 14.340 7.773 25.740 +YW2 H30 H30 H H 0 11.019 4.013 25.384 +YW2 H31 H31 H H 0 11.869 3.615 24.108 +YW2 H32 H32 H H 0 11.413 5.116 24.314 +YW2 H33 H33 H H 0 13.549 6.103 22.254 +YW2 H34 H34 H H 0 13.660 8.865 22.706 +YW2 H35 H35 H H 0 12.430 9.947 19.913 +YW2 H36 H36 H H 0 13.419 10.413 21.031 +YW2 H37 H37 H H 0 14.148 10.971 18.818 +YW2 H38 H38 H H 0 15.242 7.334 19.008 +YW2 H39 H39 H H 0 13.343 6.472 20.004 +YW2 H40 H40 H H 0 12.414 7.469 19.238 +YW2 H41 H41 H H 0 14.648 8.755 16.177 +YW2 H42 H42 H H 0 14.647 10.283 16.608 +YW2 H43 H43 H H 0 14.292 5.854 17.798 +YW2 H44 H44 H H 0 15.682 10.930 20.319 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YW2 C17 C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC)(H){1|C<3>,1|C<4>,5|H<1>} +YW2 C20 C(C[5]C[5,6]C[5]H)(CC) +YW2 C22 C(CC[5])(CC) +YW2 C23 C(CC)2 +YW2 O03 O(CC[3x6]CH)(H) +YW2 C24 C(CC[3x6]HO)(CC) +YW2 C25 C(C[3x6]C[6,6]3)(CC)(OH)(H) +YW2 C35 C[3x6](C[6,6]C[3x6]HH)3(H){2|H<1>,4|C<4>} +YW2 C38 C[6,6](C[3x6]C[6,6]2H)2(H)2{2|C<4>,8|H<1>} +YW2 C36 C[6,6](C[3x6]C[6,6]2H)2(H)2{2|C<4>,8|H<1>} +YW2 C37 C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>} +YW2 C34 C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>} +YW2 C33 C[3x6](C[6,6]C[3x6]HH)3(H){2|H<1>,4|C<4>} +YW2 C32 C[6,6](C[3x6]C[6,6]2H)2(H)2{2|C<4>,8|H<1>} +YW2 C31 C[3x6](C[6,6]C[3x6]HH)3(H){2|H<1>,4|C<4>} +YW2 C30 C[6,6](C[3x6]C[6,6]2C)(C[3x6]C[6,6]2H)(H)2{2|C<4>,8|H<1>} +YW2 C29 C[3x6](C[6,6]C[3x6]HH)3(CCHO){3|C<4>,3|H<1>} +YW2 C13 C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,6|H<1>} +YW2 C14 C[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]C)(H){1|C<2>,1|C<4>,7|H<1>} +YW2 C15 C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(H)2{1|C<2>,1|C<3>,1|H<1>,3|C<4>} +YW2 C16 C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(H)2{1|C<3>,1|H<1>,2|C<4>} +YW2 C12 C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(H)2{1|C<2>,1|C<3>,2|C<4>,4|H<1>} +YW2 C11 C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(H)2{1|C<3>,3|C<4>} +YW2 C09 C[6](C[6]C[5,6]C)(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>} +YW2 C08 C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCH){4|C<4>,4|H<1>} +YW2 C18 C(C[5,6]C[5,6]C[5]C[6])(H)3 +YW2 C07 C(C[6]C[5,6]C[6])(CC[6]H)(H) +YW2 C06 C(C[6]C[6]2)(CC[6]H)(H) +YW2 C05 C[6](C[6]C[6]HH)2(CCH){1|C<3>,2|H<1>,2|O<2>} +YW2 C04 C[6](C[6]C[6]HO)(C[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +YW2 C03 C[6](C[6]C[6]HH)(C[6]C[6]C)(OH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>} +YW2 C02 C[6](C[6]C[6]HO)2(CHH){1|C<3>,4|H<1>} +YW2 C01 C[6](C[6]C[6]HH)(C[6]C[6]C)(OH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>} +YW2 C10 C[6](C[6]C[6]HO)(C[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +YW2 C28 C(C[6]C[6]2)(H)2 +YW2 O01 O(C[6]C[6]2H)(H) +YW2 O02 O(C[6]C[6]2H)(H) +YW2 H1 H(C[5]C[5,6]C[5]C) +YW2 H2 H(OC) +YW2 H3 H(CC[3x6]CO) +YW2 H4 H(C[3x6]C[6,6]3) +YW2 H5 H(C[6,6]C[3x6]2H) +YW2 H6 H(C[6,6]C[3x6]2H) +YW2 H7 H(C[6,6]C[3x6]2H) +YW2 H8 H(C[6,6]C[3x6]2H) +YW2 H9 H(C[6,6]C[3x6]2H) +YW2 H10 H(C[6,6]C[3x6]2H) +YW2 H11 H(C[6,6]C[3x6]2H) +YW2 H12 H(C[6,6]C[3x6]2H) +YW2 H13 H(C[3x6]C[6,6]3) +YW2 H14 H(C[6,6]C[3x6]2H) +YW2 H15 H(C[6,6]C[3x6]2H) +YW2 H16 H(C[3x6]C[6,6]3) +YW2 H17 H(C[6,6]C[3x6]2H) +YW2 H18 H(C[6,6]C[3x6]2H) +YW2 H19 H(C[5,6]C[5,6]C[5]C[6]) +YW2 H20 H(C[5]C[5,6]C[5]H) +YW2 H21 H(C[5]C[5,6]C[5]H) +YW2 H22 H(C[5]C[5]2H) +YW2 H23 H(C[5]C[5]2H) +YW2 H24 H(C[6]C[5,6]C[6]H) +YW2 H25 H(C[6]C[5,6]C[6]H) +YW2 H26 H(C[6]C[6]2H) +YW2 H27 H(C[6]C[6]2H) +YW2 H28 H(C[6]C[6]2H) +YW2 H29 H(C[6]C[6]2H) +YW2 H30 H(CC[5,6]HH) +YW2 H31 H(CC[5,6]HH) +YW2 H32 H(CC[5,6]HH) +YW2 H33 H(CC[6]C) +YW2 H34 H(CC[6]C) +YW2 H35 H(C[6]C[6]2H) +YW2 H36 H(C[6]C[6]2H) +YW2 H37 H(C[6]C[6]2O) +YW2 H38 H(C[6]C[6]2O) +YW2 H39 H(C[6]C[6]2H) +YW2 H40 H(C[6]C[6]2H) +YW2 H41 H(CC[6]H) +YW2 H42 H(CC[6]H) +YW2 H43 H(OC[6]) +YW2 H44 H(OC[6]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YW2 C02 C28 DOUBLE n 1.321 0.0103 1.321 0.0103 -YW2 C03 C02 SINGLE n 1.509 0.0131 1.509 0.0131 -YW2 C02 C01 SINGLE n 1.509 0.0131 1.509 0.0131 -YW2 C01 O01 SINGLE n 1.424 0.0100 1.424 0.0100 -YW2 C03 O02 SINGLE n 1.424 0.0100 1.424 0.0100 -YW2 C04 C03 SINGLE n 1.523 0.0173 1.523 0.0173 -YW2 C01 C10 SINGLE n 1.523 0.0173 1.523 0.0173 -YW2 C05 C04 SINGLE n 1.504 0.0130 1.504 0.0130 -YW2 C05 C10 SINGLE n 1.504 0.0130 1.504 0.0130 -YW2 C06 C05 DOUBLE n 1.342 0.0200 1.342 0.0200 -YW2 C07 C06 SINGLE n 1.376 0.0200 1.376 0.0200 -YW2 C08 C07 DOUBLE n 1.334 0.0110 1.334 0.0110 -YW2 C14 C08 SINGLE n 1.506 0.0107 1.506 0.0107 -YW2 C09 C08 SINGLE n 1.504 0.0100 1.504 0.0100 -YW2 C14 C15 SINGLE n 1.522 0.0100 1.522 0.0100 -YW2 C15 C16 SINGLE n 1.532 0.0186 1.532 0.0186 -YW2 C13 C18 SINGLE n 1.536 0.0100 1.536 0.0100 -YW2 C13 C14 SINGLE n 1.548 0.0100 1.548 0.0100 -YW2 C11 C09 SINGLE n 1.532 0.0100 1.532 0.0100 -YW2 C35 C36 SINGLE n 1.527 0.0103 1.527 0.0103 -YW2 C36 C31 SINGLE n 1.527 0.0103 1.527 0.0103 -YW2 C17 C16 SINGLE n 1.528 0.0138 1.528 0.0138 -YW2 C17 C13 SINGLE n 1.543 0.0166 1.543 0.0166 -YW2 C13 C12 SINGLE n 1.530 0.0100 1.530 0.0100 -YW2 C35 C37 SINGLE n 1.533 0.0100 1.533 0.0100 -YW2 C35 C38 SINGLE n 1.527 0.0103 1.527 0.0103 -YW2 C37 C29 SINGLE n 1.534 0.0100 1.534 0.0100 -YW2 C12 C11 SINGLE n 1.527 0.0100 1.527 0.0100 -YW2 C17 C20 SINGLE n 1.473 0.0107 1.473 0.0107 -YW2 C31 C30 SINGLE n 1.533 0.0100 1.533 0.0100 -YW2 C32 C31 SINGLE n 1.527 0.0103 1.527 0.0103 -YW2 C30 C29 SINGLE n 1.534 0.0100 1.534 0.0100 -YW2 C20 C22 TRIPLE n 1.200 0.0200 1.200 0.0200 -YW2 C25 C29 SINGLE n 1.536 0.0103 1.536 0.0103 -YW2 C34 C29 SINGLE n 1.534 0.0100 1.534 0.0100 -YW2 C38 C33 SINGLE n 1.527 0.0103 1.527 0.0103 -YW2 C24 C25 SINGLE n 1.472 0.0100 1.472 0.0100 -YW2 O03 C25 SINGLE n 1.425 0.0122 1.425 0.0122 -YW2 C22 C23 SINGLE n 1.398 0.0200 1.398 0.0200 -YW2 C23 C24 TRIPLE n 1.193 0.0100 1.193 0.0100 -YW2 C33 C32 SINGLE n 1.527 0.0103 1.527 0.0103 -YW2 C34 C33 SINGLE n 1.533 0.0100 1.533 0.0100 -YW2 C17 H1 SINGLE n 1.089 0.0100 1.003 0.0200 -YW2 O03 H2 SINGLE n 0.970 0.0120 0.848 0.0200 -YW2 C25 H3 SINGLE n 1.089 0.0100 0.987 0.0104 -YW2 C35 H4 SINGLE n 1.089 0.0100 0.992 0.0157 -YW2 C38 H5 SINGLE n 1.089 0.0100 0.984 0.0144 -YW2 C38 H6 SINGLE n 1.089 0.0100 0.984 0.0144 -YW2 C36 H7 SINGLE n 1.089 0.0100 0.984 0.0144 -YW2 C36 H8 SINGLE n 1.089 0.0100 0.984 0.0144 -YW2 C37 H9 SINGLE n 1.089 0.0100 0.990 0.0100 -YW2 C37 H10 SINGLE n 1.089 0.0100 0.990 0.0100 -YW2 C34 H11 SINGLE n 1.089 0.0100 0.990 0.0100 -YW2 C34 H12 SINGLE n 1.089 0.0100 0.990 0.0100 -YW2 C33 H13 SINGLE n 1.089 0.0100 0.992 0.0157 -YW2 C32 H14 SINGLE n 1.089 0.0100 0.984 0.0144 -YW2 C32 H15 SINGLE n 1.089 0.0100 0.984 0.0144 -YW2 C31 H16 SINGLE n 1.089 0.0100 0.992 0.0157 -YW2 C30 H17 SINGLE n 1.089 0.0100 0.990 0.0100 -YW2 C30 H18 SINGLE n 1.089 0.0100 0.990 0.0100 -YW2 C14 H19 SINGLE n 1.089 0.0100 0.980 0.0100 -YW2 C15 H20 SINGLE n 1.089 0.0100 0.978 0.0139 -YW2 C15 H21 SINGLE n 1.089 0.0100 0.978 0.0139 -YW2 C16 H22 SINGLE n 1.089 0.0100 0.984 0.0105 -YW2 C16 H23 SINGLE n 1.089 0.0100 0.984 0.0105 -YW2 C12 H24 SINGLE n 1.089 0.0100 0.978 0.0187 -YW2 C12 H25 SINGLE n 1.089 0.0100 0.978 0.0187 -YW2 C11 H26 SINGLE n 1.089 0.0100 0.974 0.0100 -YW2 C11 H27 SINGLE n 1.089 0.0100 0.974 0.0100 -YW2 C09 H28 SINGLE n 1.089 0.0100 0.970 0.0100 -YW2 C09 H29 SINGLE n 1.089 0.0100 0.970 0.0100 -YW2 C18 H30 SINGLE n 1.089 0.0100 0.974 0.0200 -YW2 C18 H31 SINGLE n 1.089 0.0100 0.974 0.0200 -YW2 C18 H32 SINGLE n 1.089 0.0100 0.974 0.0200 -YW2 C07 H33 SINGLE n 1.082 0.0130 0.940 0.0103 -YW2 C06 H34 SINGLE n 1.082 0.0130 0.940 0.0103 -YW2 C04 H35 SINGLE n 1.089 0.0100 0.978 0.0152 -YW2 C04 H36 SINGLE n 1.089 0.0100 0.978 0.0152 -YW2 C03 H37 SINGLE n 1.089 0.0100 0.981 0.0200 -YW2 C01 H38 SINGLE n 1.089 0.0100 0.981 0.0200 -YW2 C10 H39 SINGLE n 1.089 0.0100 0.978 0.0152 -YW2 C10 H40 SINGLE n 1.089 0.0100 0.978 0.0152 -YW2 C28 H41 SINGLE n 1.082 0.0130 0.935 0.0139 -YW2 C28 H42 SINGLE n 1.082 0.0130 0.935 0.0139 -YW2 O01 H43 SINGLE n 0.970 0.0120 0.843 0.0200 -YW2 O02 H44 SINGLE n 0.970 0.0120 0.843 0.0200 +YW2 C02 C28 DOUBLE n 1.322 0.0100 1.322 0.0100 +YW2 C03 C02 SINGLE n 1.511 0.0135 1.511 0.0135 +YW2 C02 C01 SINGLE n 1.511 0.0135 1.511 0.0135 +YW2 C01 O01 SINGLE n 1.425 0.0127 1.425 0.0127 +YW2 C03 O02 SINGLE n 1.425 0.0127 1.425 0.0127 +YW2 C04 C03 SINGLE n 1.523 0.0100 1.523 0.0100 +YW2 C01 C10 SINGLE n 1.523 0.0100 1.523 0.0100 +YW2 C05 C04 SINGLE n 1.504 0.0100 1.504 0.0100 +YW2 C05 C10 SINGLE n 1.504 0.0100 1.504 0.0100 +YW2 C06 C05 DOUBLE n 1.341 0.0200 1.341 0.0200 +YW2 C07 C06 SINGLE n 1.380 0.0200 1.380 0.0200 +YW2 C08 C07 DOUBLE n 1.335 0.0127 1.335 0.0127 +YW2 C14 C08 SINGLE n 1.506 0.0100 1.506 0.0100 +YW2 C09 C08 SINGLE n 1.508 0.0100 1.508 0.0100 +YW2 C14 C15 SINGLE n 1.522 0.0100 1.522 0.0100 +YW2 C15 C16 SINGLE n 1.532 0.0185 1.532 0.0185 +YW2 C13 C18 SINGLE n 1.537 0.0106 1.537 0.0106 +YW2 C13 C14 SINGLE n 1.550 0.0100 1.550 0.0100 +YW2 C11 C09 SINGLE n 1.529 0.0100 1.529 0.0100 +YW2 C35 C36 SINGLE n 1.527 0.0118 1.527 0.0118 +YW2 C36 C31 SINGLE n 1.527 0.0118 1.527 0.0118 +YW2 C17 C16 SINGLE n 1.528 0.0143 1.528 0.0143 +YW2 C17 C13 SINGLE n 1.542 0.0158 1.542 0.0158 +YW2 C13 C12 SINGLE n 1.530 0.0100 1.530 0.0100 +YW2 C35 C37 SINGLE n 1.534 0.0100 1.534 0.0100 +YW2 C35 C38 SINGLE n 1.527 0.0118 1.527 0.0118 +YW2 C37 C29 SINGLE n 1.537 0.0121 1.537 0.0121 +YW2 C12 C11 SINGLE n 1.528 0.0100 1.528 0.0100 +YW2 C17 C20 SINGLE n 1.471 0.0139 1.471 0.0139 +YW2 C31 C30 SINGLE n 1.534 0.0100 1.534 0.0100 +YW2 C32 C31 SINGLE n 1.527 0.0118 1.527 0.0118 +YW2 C30 C29 SINGLE n 1.537 0.0121 1.537 0.0121 +YW2 C20 C22 TRIPLE n 1.204 0.0200 1.204 0.0200 +YW2 C25 C29 SINGLE n 1.589 0.0200 1.589 0.0200 +YW2 C34 C29 SINGLE n 1.537 0.0121 1.537 0.0121 +YW2 C38 C33 SINGLE n 1.527 0.0118 1.527 0.0118 +YW2 C24 C25 SINGLE n 1.473 0.0100 1.473 0.0100 +YW2 O03 C25 SINGLE n 1.427 0.0104 1.427 0.0104 +YW2 C22 C23 SINGLE n 1.388 0.0200 1.388 0.0200 +YW2 C23 C24 TRIPLE n 1.191 0.0100 1.191 0.0100 +YW2 C33 C32 SINGLE n 1.527 0.0118 1.527 0.0118 +YW2 C34 C33 SINGLE n 1.534 0.0100 1.534 0.0100 +YW2 C17 H1 SINGLE n 1.092 0.0100 0.986 0.0200 +YW2 O03 H2 SINGLE n 0.972 0.0180 0.832 0.0200 +YW2 C25 H3 SINGLE n 1.092 0.0100 0.990 0.0143 +YW2 C35 H4 SINGLE n 1.092 0.0100 0.994 0.0200 +YW2 C38 H5 SINGLE n 1.092 0.0100 0.985 0.0155 +YW2 C38 H6 SINGLE n 1.092 0.0100 0.985 0.0155 +YW2 C36 H7 SINGLE n 1.092 0.0100 0.985 0.0155 +YW2 C36 H8 SINGLE n 1.092 0.0100 0.985 0.0155 +YW2 C37 H9 SINGLE n 1.092 0.0100 0.983 0.0101 +YW2 C37 H10 SINGLE n 1.092 0.0100 0.983 0.0101 +YW2 C34 H11 SINGLE n 1.092 0.0100 0.983 0.0101 +YW2 C34 H12 SINGLE n 1.092 0.0100 0.983 0.0101 +YW2 C33 H13 SINGLE n 1.092 0.0100 0.994 0.0200 +YW2 C32 H14 SINGLE n 1.092 0.0100 0.985 0.0155 +YW2 C32 H15 SINGLE n 1.092 0.0100 0.985 0.0155 +YW2 C31 H16 SINGLE n 1.092 0.0100 0.994 0.0200 +YW2 C30 H17 SINGLE n 1.092 0.0100 0.983 0.0101 +YW2 C30 H18 SINGLE n 1.092 0.0100 0.983 0.0101 +YW2 C14 H19 SINGLE n 1.092 0.0100 0.987 0.0100 +YW2 C15 H20 SINGLE n 1.092 0.0100 0.982 0.0108 +YW2 C15 H21 SINGLE n 1.092 0.0100 0.982 0.0108 +YW2 C16 H22 SINGLE n 1.092 0.0100 0.977 0.0173 +YW2 C16 H23 SINGLE n 1.092 0.0100 0.977 0.0173 +YW2 C12 H24 SINGLE n 1.092 0.0100 0.980 0.0100 +YW2 C12 H25 SINGLE n 1.092 0.0100 0.980 0.0100 +YW2 C11 H26 SINGLE n 1.092 0.0100 0.977 0.0100 +YW2 C11 H27 SINGLE n 1.092 0.0100 0.977 0.0100 +YW2 C09 H28 SINGLE n 1.092 0.0100 0.981 0.0101 +YW2 C09 H29 SINGLE n 1.092 0.0100 0.981 0.0101 +YW2 C18 H30 SINGLE n 1.092 0.0100 0.975 0.0200 +YW2 C18 H31 SINGLE n 1.092 0.0100 0.975 0.0200 +YW2 C18 H32 SINGLE n 1.092 0.0100 0.975 0.0200 +YW2 C07 H33 SINGLE n 1.085 0.0150 0.941 0.0102 +YW2 C06 H34 SINGLE n 1.085 0.0150 0.943 0.0200 +YW2 C04 H35 SINGLE n 1.092 0.0100 0.970 0.0100 +YW2 C04 H36 SINGLE n 1.092 0.0100 0.970 0.0100 +YW2 C03 H37 SINGLE n 1.092 0.0100 0.989 0.0172 +YW2 C01 H38 SINGLE n 1.092 0.0100 0.989 0.0172 +YW2 C10 H39 SINGLE n 1.092 0.0100 0.970 0.0100 +YW2 C10 H40 SINGLE n 1.092 0.0100 0.970 0.0100 +YW2 C28 H41 SINGLE n 1.085 0.0150 0.941 0.0102 +YW2 C28 H42 SINGLE n 1.085 0.0150 0.941 0.0102 +YW2 O01 H43 SINGLE n 0.972 0.0180 0.842 0.0200 +YW2 O02 H44 SINGLE n 0.972 0.0180 0.842 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -205,175 +292,176 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YW2 C16 C17 C13 104.990 1.50 -YW2 C16 C17 C20 111.690 2.21 -YW2 C16 C17 H1 110.414 1.64 -YW2 C13 C17 C20 111.322 1.95 -YW2 C13 C17 H1 109.034 1.57 -YW2 C20 C17 H1 108.916 2.10 -YW2 C17 C20 C22 175.946 2.62 -YW2 C20 C22 C23 177.906 1.59 -YW2 C22 C23 C24 180.000 3.00 -YW2 C25 O03 H2 109.233 2.58 -YW2 C25 C24 C23 176.157 1.50 -YW2 C29 C25 C24 111.817 2.99 -YW2 C29 C25 O03 109.490 2.90 -YW2 C29 C25 H3 109.204 1.50 -YW2 C24 C25 O03 109.931 1.50 -YW2 C24 C25 H3 108.669 1.50 -YW2 O03 C25 H3 108.816 1.50 -YW2 C36 C35 C37 109.438 1.50 -YW2 C36 C35 C38 109.627 1.50 -YW2 C36 C35 H4 109.490 1.50 -YW2 C37 C35 C38 109.438 1.50 -YW2 C37 C35 H4 109.352 1.50 -YW2 C38 C35 H4 109.490 1.50 -YW2 C35 C38 C33 109.494 1.50 -YW2 C35 C38 H5 109.767 1.50 -YW2 C35 C38 H6 109.767 1.50 -YW2 C33 C38 H5 109.767 1.50 -YW2 C33 C38 H6 109.767 1.50 -YW2 H5 C38 H6 108.211 1.50 -YW2 C35 C36 C31 109.494 1.50 -YW2 C35 C36 H7 109.767 1.50 -YW2 C35 C36 H8 109.767 1.50 -YW2 C31 C36 H7 109.767 1.50 -YW2 C31 C36 H8 109.767 1.50 -YW2 H7 C36 H8 108.211 1.50 -YW2 C35 C37 C29 110.510 1.50 -YW2 C35 C37 H9 109.662 1.50 -YW2 C35 C37 H10 109.662 1.50 -YW2 C29 C37 H9 109.491 1.50 -YW2 C29 C37 H10 109.491 1.50 -YW2 H9 C37 H10 108.213 1.50 -YW2 C29 C34 C33 110.510 1.50 -YW2 C29 C34 H11 109.491 1.50 -YW2 C29 C34 H12 109.491 1.50 -YW2 C33 C34 H11 109.662 1.50 -YW2 C33 C34 H12 109.662 1.50 -YW2 H11 C34 H12 108.213 1.50 -YW2 C38 C33 C32 109.627 1.50 -YW2 C38 C33 C34 109.438 1.50 -YW2 C38 C33 H13 109.490 1.50 -YW2 C32 C33 C34 109.438 1.50 -YW2 C32 C33 H13 109.490 1.50 -YW2 C34 C33 H13 109.352 1.50 -YW2 C31 C32 C33 109.494 1.50 -YW2 C31 C32 H14 109.767 1.50 -YW2 C31 C32 H15 109.767 1.50 -YW2 C33 C32 H14 109.767 1.50 -YW2 C33 C32 H15 109.767 1.50 -YW2 H14 C32 H15 108.211 1.50 -YW2 C36 C31 C30 109.438 1.50 -YW2 C36 C31 C32 109.627 1.50 -YW2 C36 C31 H16 109.490 1.50 -YW2 C30 C31 C32 109.438 1.50 -YW2 C30 C31 H16 109.352 1.50 -YW2 C32 C31 H16 109.490 1.50 -YW2 C31 C30 C29 110.510 1.50 -YW2 C31 C30 H17 109.662 1.50 -YW2 C31 C30 H18 109.662 1.50 -YW2 C29 C30 H17 109.491 1.50 -YW2 C29 C30 H18 109.491 1.50 -YW2 H17 C30 H18 108.213 1.50 -YW2 C37 C29 C30 108.466 1.50 -YW2 C37 C29 C25 111.203 2.02 -YW2 C37 C29 C34 108.466 1.50 -YW2 C30 C29 C25 111.203 2.02 -YW2 C30 C29 C34 108.466 1.50 -YW2 C25 C29 C34 111.203 2.02 -YW2 C18 C13 C14 110.993 1.50 -YW2 C18 C13 C17 110.395 1.68 -YW2 C18 C13 C12 111.010 1.50 -YW2 C14 C13 C17 102.638 2.08 -YW2 C14 C13 C12 107.382 1.50 -YW2 C17 C13 C12 114.438 2.67 -YW2 C08 C14 C15 119.251 3.00 -YW2 C08 C14 C13 113.565 1.50 -YW2 C08 C14 H19 107.579 1.77 -YW2 C15 C14 C13 103.847 1.50 -YW2 C15 C14 H19 105.970 1.50 -YW2 C13 C14 H19 105.939 1.50 -YW2 C14 C15 C16 103.717 1.50 -YW2 C14 C15 H20 111.016 1.50 -YW2 C14 C15 H21 111.016 1.50 -YW2 C16 C15 H20 111.137 1.50 -YW2 C16 C15 H21 111.137 1.50 -YW2 H20 C15 H21 108.883 1.50 -YW2 C15 C16 C17 104.499 1.79 -YW2 C15 C16 H22 110.337 1.50 -YW2 C15 C16 H23 110.337 1.50 -YW2 C17 C16 H22 110.886 1.50 -YW2 C17 C16 H23 110.886 1.50 -YW2 H22 C16 H23 108.534 1.50 -YW2 C13 C12 C11 112.828 1.50 -YW2 C13 C12 H24 109.703 1.50 -YW2 C13 C12 H25 109.703 1.50 -YW2 C11 C12 H24 109.396 1.50 -YW2 C11 C12 H25 109.396 1.50 -YW2 H24 C12 H25 107.912 1.50 -YW2 C09 C11 C12 111.930 1.50 -YW2 C09 C11 H26 109.240 1.50 -YW2 C09 C11 H27 109.240 1.50 -YW2 C12 C11 H26 109.250 1.50 -YW2 C12 C11 H27 109.250 1.50 -YW2 H26 C11 H27 107.912 1.50 -YW2 C08 C09 C11 111.193 1.50 -YW2 C08 C09 H28 108.984 1.50 -YW2 C08 C09 H29 108.984 1.50 -YW2 C11 C09 H28 109.046 1.50 -YW2 C11 C09 H29 109.046 1.50 -YW2 H28 C09 H29 107.904 1.50 -YW2 C07 C08 C14 121.876 1.50 -YW2 C07 C08 C09 124.694 1.50 -YW2 C14 C08 C09 113.430 2.23 -YW2 C13 C18 H30 109.618 1.50 -YW2 C13 C18 H31 109.618 1.50 -YW2 C13 C18 H32 109.618 1.50 -YW2 H30 C18 H31 109.337 1.50 -YW2 H30 C18 H32 109.337 1.50 -YW2 H31 C18 H32 109.337 1.50 -YW2 C06 C07 C08 125.644 2.77 -YW2 C06 C07 H33 118.064 1.56 -YW2 C08 C07 H33 116.291 1.53 -YW2 C05 C06 C07 125.078 2.77 -YW2 C05 C06 H34 117.424 1.50 -YW2 C07 C06 H34 117.498 1.56 -YW2 C04 C05 C10 113.034 1.50 -YW2 C04 C05 C06 123.483 1.92 -YW2 C10 C05 C06 123.483 1.92 -YW2 C03 C04 C05 112.021 2.38 -YW2 C03 C04 H35 109.200 1.50 -YW2 C03 C04 H36 109.200 1.50 -YW2 C05 C04 H35 109.465 1.50 -YW2 C05 C04 H36 109.465 1.50 -YW2 H35 C04 H36 107.887 1.50 -YW2 C02 C03 O02 110.376 2.91 -YW2 C02 C03 C04 112.021 2.38 -YW2 C02 C03 H37 108.363 1.50 -YW2 O02 C03 C04 109.247 2.43 -YW2 O02 C03 H37 107.694 1.50 -YW2 C04 C03 H37 109.200 1.50 -YW2 C28 C02 C03 121.696 2.01 -YW2 C28 C02 C01 121.696 2.01 -YW2 C03 C02 C01 116.608 1.99 -YW2 C02 C01 O01 110.376 2.91 -YW2 C02 C01 C10 112.021 2.38 -YW2 C02 C01 H38 108.363 1.50 -YW2 O01 C01 C10 109.247 2.43 -YW2 O01 C01 H38 107.694 1.50 -YW2 C10 C01 H38 109.200 1.50 -YW2 C01 C10 C05 112.021 2.38 -YW2 C01 C10 H39 109.200 1.50 -YW2 C01 C10 H40 109.200 1.50 -YW2 C05 C10 H39 109.465 1.50 -YW2 C05 C10 H40 109.465 1.50 -YW2 H39 C10 H40 107.887 1.50 -YW2 C02 C28 H41 120.214 1.50 -YW2 C02 C28 H42 120.214 1.50 -YW2 H41 C28 H42 119.572 2.66 -YW2 C01 O01 H43 109.127 2.79 -YW2 C03 O02 H44 109.127 2.79 +YW2 C16 C17 C13 104.915 1.50 +YW2 C16 C17 C20 111.454 3.00 +YW2 C16 C17 H1 108.974 1.50 +YW2 C13 C17 C20 111.400 1.73 +YW2 C13 C17 H1 108.863 2.24 +YW2 C20 C17 H1 108.982 1.88 +YW2 C17 C20 C22 180.000 3.00 +YW2 C20 C22 C23 180.000 3.00 +YW2 C22 C23 C24 180.000 3.00 +YW2 C25 O03 H2 109.042 3.00 +YW2 C25 C24 C23 180.000 3.00 +YW2 C29 C25 C24 111.994 3.00 +YW2 C29 C25 O03 109.134 3.00 +YW2 C29 C25 H3 109.266 1.50 +YW2 C24 C25 O03 109.549 2.43 +YW2 C24 C25 H3 108.741 2.00 +YW2 O03 C25 H3 108.754 1.61 +YW2 C36 C35 C37 109.355 1.50 +YW2 C36 C35 C38 109.647 1.50 +YW2 C36 C35 H4 109.507 1.50 +YW2 C37 C35 C38 109.355 1.50 +YW2 C37 C35 H4 109.340 1.50 +YW2 C38 C35 H4 109.507 1.50 +YW2 C35 C38 C33 109.536 1.50 +YW2 C35 C38 H5 109.753 1.50 +YW2 C35 C38 H6 109.753 1.50 +YW2 C33 C38 H5 109.753 1.50 +YW2 C33 C38 H6 109.753 1.50 +YW2 H5 C38 H6 108.202 1.50 +YW2 C35 C36 C31 109.536 1.50 +YW2 C35 C36 H7 109.753 1.50 +YW2 C35 C36 H8 109.753 1.50 +YW2 C31 C36 H7 109.753 1.50 +YW2 C31 C36 H8 109.753 1.50 +YW2 H7 C36 H8 108.202 1.50 +YW2 C35 C37 C29 110.609 1.50 +YW2 C35 C37 H9 109.616 1.50 +YW2 C35 C37 H10 109.616 1.50 +YW2 C29 C37 H9 109.476 1.50 +YW2 C29 C37 H10 109.476 1.50 +YW2 H9 C37 H10 108.220 2.88 +YW2 C29 C34 C33 110.609 1.50 +YW2 C29 C34 H11 109.476 1.50 +YW2 C29 C34 H12 109.476 1.50 +YW2 C33 C34 H11 109.616 1.50 +YW2 C33 C34 H12 109.616 1.50 +YW2 H11 C34 H12 108.220 2.88 +YW2 C38 C33 C32 109.647 1.50 +YW2 C38 C33 C34 109.355 1.50 +YW2 C38 C33 H13 109.507 1.50 +YW2 C32 C33 C34 109.355 1.50 +YW2 C32 C33 H13 109.507 1.50 +YW2 C34 C33 H13 109.340 1.50 +YW2 C31 C32 C33 109.536 1.50 +YW2 C31 C32 H14 109.753 1.50 +YW2 C31 C32 H15 109.753 1.50 +YW2 C33 C32 H14 109.753 1.50 +YW2 C33 C32 H15 109.753 1.50 +YW2 H14 C32 H15 108.202 1.50 +YW2 C36 C31 C30 109.355 1.50 +YW2 C36 C31 C32 109.647 1.50 +YW2 C36 C31 H16 109.507 1.50 +YW2 C30 C31 C32 109.355 1.50 +YW2 C30 C31 H16 109.340 1.50 +YW2 C32 C31 H16 109.507 1.50 +YW2 C31 C30 C29 110.609 1.50 +YW2 C31 C30 H17 109.616 1.50 +YW2 C31 C30 H18 109.616 1.50 +YW2 C29 C30 H17 109.476 1.50 +YW2 C29 C30 H18 109.476 1.50 +YW2 H17 C30 H18 108.220 2.88 +YW2 C37 C29 C30 108.365 1.50 +YW2 C37 C29 C25 109.974 3.00 +YW2 C37 C29 C34 108.365 1.50 +YW2 C30 C29 C25 109.974 3.00 +YW2 C30 C29 C34 108.365 1.50 +YW2 C25 C29 C34 109.974 3.00 +YW2 C18 C13 C14 110.956 1.50 +YW2 C18 C13 C17 110.064 2.66 +YW2 C18 C13 C12 110.678 1.50 +YW2 C14 C13 C17 102.599 3.00 +YW2 C14 C13 C12 107.562 1.50 +YW2 C17 C13 C12 114.715 3.00 +YW2 C08 C14 C15 120.660 1.50 +YW2 C08 C14 C13 113.315 1.50 +YW2 C08 C14 H19 105.914 1.50 +YW2 C15 C14 C13 104.025 1.50 +YW2 C15 C14 H19 106.047 1.50 +YW2 C13 C14 H19 106.023 1.50 +YW2 C14 C15 C16 103.898 1.50 +YW2 C14 C15 H20 110.979 1.50 +YW2 C14 C15 H21 110.979 1.50 +YW2 C16 C15 H20 111.011 1.50 +YW2 C16 C15 H21 111.011 1.50 +YW2 H20 C15 H21 108.831 1.50 +YW2 C15 C16 C17 104.449 3.00 +YW2 C15 C16 H22 110.423 1.50 +YW2 C15 C16 H23 110.423 1.50 +YW2 C17 C16 H22 111.120 1.50 +YW2 C17 C16 H23 111.120 1.50 +YW2 H22 C16 H23 108.440 1.94 +YW2 C13 C12 C11 111.695 1.50 +YW2 C13 C12 H24 109.480 1.50 +YW2 C13 C12 H25 109.480 1.50 +YW2 C11 C12 H24 109.257 1.50 +YW2 C11 C12 H25 109.257 1.50 +YW2 H24 C12 H25 107.913 1.50 +YW2 C09 C11 C12 112.049 1.50 +YW2 C09 C11 H26 109.144 1.50 +YW2 C09 C11 H27 109.144 1.50 +YW2 C12 C11 H26 109.273 1.50 +YW2 C12 C11 H27 109.273 1.50 +YW2 H26 C11 H27 107.897 1.74 +YW2 C08 C09 C11 112.831 1.50 +YW2 C08 C09 H28 109.019 1.50 +YW2 C08 C09 H29 109.019 1.50 +YW2 C11 C09 H28 108.820 1.50 +YW2 C11 C09 H29 108.820 1.50 +YW2 H28 C09 H29 107.725 1.50 +YW2 C07 C08 C14 123.246 1.50 +YW2 C07 C08 C09 125.529 1.50 +YW2 C14 C08 C09 111.225 1.50 +YW2 C13 C18 H30 109.522 1.50 +YW2 C13 C18 H31 109.522 1.50 +YW2 C13 C18 H32 109.522 1.50 +YW2 H30 C18 H31 109.325 1.85 +YW2 H30 C18 H32 109.325 1.85 +YW2 H31 C18 H32 109.325 1.85 +YW2 C06 C07 C08 126.450 1.50 +YW2 C06 C07 H33 116.799 1.50 +YW2 C08 C07 H33 116.751 1.50 +YW2 C05 C06 C07 126.597 1.50 +YW2 C05 C06 H34 116.890 1.50 +YW2 C07 C06 H34 116.513 1.50 +YW2 C04 C05 C10 113.230 2.50 +YW2 C04 C05 C06 123.385 3.00 +YW2 C10 C05 C06 123.385 3.00 +YW2 C03 C04 C05 112.013 3.00 +YW2 C03 C04 H35 109.017 1.50 +YW2 C03 C04 H36 109.017 1.50 +YW2 C05 C04 H35 109.470 1.50 +YW2 C05 C04 H36 109.470 1.50 +YW2 H35 C04 H36 107.917 1.50 +YW2 C02 C03 O02 110.862 3.00 +YW2 C02 C03 C04 112.013 3.00 +YW2 C02 C03 H37 109.014 1.77 +YW2 O02 C03 C04 109.292 3.00 +YW2 O02 C03 H37 107.834 1.50 +YW2 C04 C03 H37 109.507 1.86 +YW2 C28 C02 C03 121.622 3.00 +YW2 C28 C02 C01 121.623 3.00 +YW2 C03 C02 C01 116.755 3.00 +YW2 C02 C01 O01 110.862 3.00 +YW2 C02 C01 C10 112.013 3.00 +YW2 C02 C01 H38 109.014 1.77 +YW2 O01 C01 C10 109.292 3.00 +YW2 O01 C01 H38 107.834 1.50 +YW2 C10 C01 H38 109.507 1.86 +YW2 C01 C10 C05 112.013 3.00 +YW2 C01 C10 H39 109.017 1.50 +YW2 C01 C10 H40 109.017 1.50 +YW2 C05 C10 H39 109.470 1.50 +YW2 C05 C10 H40 109.470 1.50 +YW2 H39 C10 H40 107.917 1.50 +YW2 C02 C28 H41 121.349 3.00 +YW2 C02 C28 H42 121.349 3.00 +YW2 H41 C28 H42 117.302 3.00 +YW2 C01 O01 H43 108.704 3.00 +YW2 C03 O02 H44 108.704 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -384,46 +472,44 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -YW2 sp3_sp3_191 C18 C13 C17 C20 180.000 10.0 3 -YW2 sp3_sp3_47 C15 C16 C17 C20 180.000 10.0 3 -YW2 sp3_sp3_142 C25 C29 C37 C35 180.000 10.0 3 -YW2 sp3_sp3_154 C38 C33 C34 C29 -60.000 10.0 3 -YW2 sp3_sp3_79 C25 C29 C34 C33 180.000 10.0 3 -YW2 sp3_sp3_109 C31 C32 C33 C38 60.000 10.0 3 -YW2 sp3_sp3_100 C36 C31 C32 C33 -60.000 10.0 3 -YW2 sp3_sp3_91 C29 C30 C31 C36 60.000 10.0 3 -YW2 sp3_sp3_85 C25 C29 C30 C31 180.000 10.0 3 -YW2 sp3_sp3_23 C18 C13 C14 C08 60.000 10.0 3 -YW2 sp3_sp3_197 C11 C12 C13 C18 -60.000 10.0 3 -YW2 sp3_sp3_178 C14 C13 C18 H30 180.000 10.0 3 -YW2 sp3_sp3_67 C08 C14 C15 C16 -60.000 10.0 3 -YW2 sp2_sp3_23 C07 C08 C14 C15 -60.000 10.0 6 -YW2 sp3_sp3_55 C14 C15 C16 C17 -60.000 10.0 3 -YW2 other_tor_1 C17 C20 C22 C23 180.000 10.0 1 -YW2 sp3_sp3_37 C09 C11 C12 C13 60.000 10.0 3 -YW2 sp3_sp3_28 C08 C09 C11 C12 -60.000 10.0 3 -YW2 sp2_sp3_28 C07 C08 C09 C11 180.000 10.0 6 -YW2 sp2_sp2_13 C06 C07 C08 C14 180.000 5.0 2 -YW2 sp2_sp2_9 C05 C06 C07 C08 180.000 5.0 2 -YW2 sp2_sp2_5 C04 C05 C06 C07 180.000 5.0 2 -YW2 sp2_sp3_4 C06 C05 C04 C03 180.000 10.0 6 -YW2 sp2_sp3_34 C06 C05 C10 C01 180.000 10.0 6 -YW2 sp3_sp3_4 O02 C03 C04 C05 180.000 10.0 3 -YW2 other_tor_2 C20 C22 C23 C24 180.000 10.0 1 -YW2 sp2_sp3_11 C28 C02 C03 O02 -60.000 10.0 6 -YW2 sp3_sp3_175 C02 C03 O02 H44 180.000 10.0 3 -YW2 sp2_sp3_17 C28 C02 C01 O01 -60.000 10.0 6 -YW2 sp2_sp2_1 C03 C02 C28 H41 180.000 5.0 2 -YW2 sp3_sp3_13 O01 C01 C10 C05 -60.000 10.0 3 -YW2 sp3_sp3_172 C02 C01 O01 H43 180.000 10.0 3 -YW2 other_tor_3 C22 C23 C24 C25 180.000 10.0 1 -YW2 sp3_sp3_224 C24 C25 O03 H2 60.000 10.0 3 -YW2 sp3_sp3_215 C24 C25 C29 C37 -60.000 10.0 3 -YW2 sp3_sp3_145 C36 C35 C37 C29 60.000 10.0 3 -YW2 sp3_sp3_205 C36 C35 C38 C33 180.000 10.0 3 -YW2 sp3_sp3_118 C37 C35 C36 C31 60.000 10.0 3 -YW2 sp3_sp3_163 C32 C33 C38 C35 60.000 10.0 3 -YW2 sp3_sp3_127 C30 C31 C36 C35 -60.000 10.0 3 +YW2 sp3_sp3_1 C18 C13 C17 C20 180.000 10.0 3 +YW2 sp3_sp3_2 C15 C16 C17 C20 180.000 10.0 3 +YW2 sp3_sp3_3 C25 C29 C37 C35 180.000 10.0 3 +YW2 sp3_sp3_4 C38 C33 C34 C29 -60.000 10.0 3 +YW2 sp3_sp3_5 C25 C29 C34 C33 180.000 10.0 3 +YW2 sp3_sp3_6 C31 C32 C33 C38 60.000 10.0 3 +YW2 sp3_sp3_7 C36 C31 C32 C33 -60.000 10.0 3 +YW2 sp3_sp3_8 C29 C30 C31 C36 60.000 10.0 3 +YW2 sp3_sp3_9 C25 C29 C30 C31 180.000 10.0 3 +YW2 sp3_sp3_10 C18 C13 C14 C08 60.000 10.0 3 +YW2 sp3_sp3_11 C11 C12 C13 C18 -60.000 10.0 3 +YW2 sp3_sp3_12 C14 C13 C18 H30 180.000 10.0 3 +YW2 sp3_sp3_13 C08 C14 C15 C16 -60.000 10.0 3 +YW2 sp2_sp3_1 C07 C08 C14 C15 -60.000 20.0 6 +YW2 sp3_sp3_14 C14 C15 C16 C17 -60.000 10.0 3 +YW2 sp3_sp3_15 C09 C11 C12 C13 60.000 10.0 3 +YW2 sp3_sp3_16 C08 C09 C11 C12 -60.000 10.0 3 +YW2 sp2_sp3_2 C07 C08 C09 C11 180.000 20.0 6 +YW2 sp2_sp2_1 C06 C07 C08 C14 180.000 5.0 2 +YW2 sp2_sp2_2 C05 C06 C07 C08 180.000 5.0 2 +YW2 sp2_sp2_3 C04 C05 C06 C07 180.000 5.0 2 +YW2 sp2_sp3_3 C06 C05 C04 C03 180.000 20.0 6 +YW2 sp2_sp3_4 C06 C05 C10 C01 180.000 20.0 6 +YW2 sp3_sp3_17 O02 C03 C04 C05 180.000 10.0 3 +YW2 sp2_sp3_5 C28 C02 C03 O02 -60.000 20.0 6 +YW2 sp3_sp3_18 C02 C03 O02 H44 180.000 10.0 3 +YW2 sp2_sp3_6 C28 C02 C01 O01 -60.000 20.0 6 +YW2 sp2_sp2_4 C03 C02 C28 H41 180.000 5.0 2 +YW2 sp3_sp3_19 O01 C01 C10 C05 -60.000 10.0 3 +YW2 sp3_sp3_20 C02 C01 O01 H43 180.000 10.0 3 +YW2 sp3_sp3_21 C24 C25 O03 H2 60.000 10.0 3 +YW2 sp3_sp3_22 C24 C25 C29 C37 -60.000 10.0 3 +YW2 sp3_sp3_23 C36 C35 C37 C29 60.000 10.0 3 +YW2 sp3_sp3_24 C36 C35 C38 C33 180.000 10.0 3 +YW2 sp3_sp3_25 C37 C35 C36 C31 60.000 10.0 3 +YW2 sp3_sp3_26 C32 C33 C38 C35 60.000 10.0 3 +YW2 sp3_sp3_27 C30 C31 C36 C35 -60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -432,64 +518,114 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -YW2 chir_1 C17 C20 C13 C16 positive -YW2 chir_2 C25 O03 C24 C29 positive -YW2 chir_3 C35 C37 C36 C38 both -YW2 chir_4 C33 C34 C38 C32 both -YW2 chir_5 C31 C30 C36 C32 both -YW2 chir_6 C29 C25 C37 C30 both -YW2 chir_7 C13 C17 C14 C12 positive -YW2 chir_8 C14 C08 C13 C15 negative -YW2 chir_9 C03 O02 C02 C04 negative -YW2 chir_10 C01 O01 C02 C10 negative +YW2 chir_1 C17 C20 C13 C16 positive +YW2 chir_2 C25 O03 C24 C29 positive +YW2 chir_3 C13 C17 C14 C12 positive +YW2 chir_4 C14 C08 C13 C15 negative +YW2 chir_5 C03 O02 C02 C04 negative +YW2 chir_6 C01 O01 C02 C10 negative +YW2 chir_7 C35 C37 C36 C38 both +YW2 chir_8 C33 C34 C38 C32 both +YW2 chir_9 C31 C30 C36 C32 both +YW2 chir_10 C29 C25 C37 C30 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -YW2 plan-1 C07 0.020 -YW2 plan-1 C08 0.020 -YW2 plan-1 C09 0.020 -YW2 plan-1 C14 0.020 -YW2 plan-2 C06 0.020 -YW2 plan-2 C07 0.020 -YW2 plan-2 C08 0.020 -YW2 plan-2 H33 0.020 -YW2 plan-3 C05 0.020 -YW2 plan-3 C06 0.020 -YW2 plan-3 C07 0.020 -YW2 plan-3 H34 0.020 -YW2 plan-4 C04 0.020 -YW2 plan-4 C05 0.020 -YW2 plan-4 C06 0.020 -YW2 plan-4 C10 0.020 -YW2 plan-5 C01 0.020 -YW2 plan-5 C02 0.020 -YW2 plan-5 C03 0.020 -YW2 plan-5 C28 0.020 -YW2 plan-6 C02 0.020 -YW2 plan-6 C28 0.020 -YW2 plan-6 H41 0.020 -YW2 plan-6 H42 0.020 +YW2 plan-1 C07 0.020 +YW2 plan-1 C08 0.020 +YW2 plan-1 C09 0.020 +YW2 plan-1 C14 0.020 +YW2 plan-2 C06 0.020 +YW2 plan-2 C07 0.020 +YW2 plan-2 C08 0.020 +YW2 plan-2 H33 0.020 +YW2 plan-3 C05 0.020 +YW2 plan-3 C06 0.020 +YW2 plan-3 C07 0.020 +YW2 plan-3 H34 0.020 +YW2 plan-4 C04 0.020 +YW2 plan-4 C05 0.020 +YW2 plan-4 C06 0.020 +YW2 plan-4 C10 0.020 +YW2 plan-5 C01 0.020 +YW2 plan-5 C02 0.020 +YW2 plan-5 C03 0.020 +YW2 plan-5 C28 0.020 +YW2 plan-6 C02 0.020 +YW2 plan-6 C28 0.020 +YW2 plan-6 H41 0.020 +YW2 plan-6 H42 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +YW2 ring-1 C17 NO +YW2 ring-1 C13 NO +YW2 ring-1 C14 NO +YW2 ring-1 C15 NO +YW2 ring-1 C16 NO +YW2 ring-2 C35 NO +YW2 ring-2 C38 NO +YW2 ring-2 C37 NO +YW2 ring-2 C34 NO +YW2 ring-2 C33 NO +YW2 ring-2 C29 NO +YW2 ring-3 C35 NO +YW2 ring-3 C36 NO +YW2 ring-3 C37 NO +YW2 ring-3 C31 NO +YW2 ring-3 C30 NO +YW2 ring-3 C29 NO +YW2 ring-4 C34 NO +YW2 ring-4 C33 NO +YW2 ring-4 C32 NO +YW2 ring-4 C31 NO +YW2 ring-4 C30 NO +YW2 ring-4 C29 NO +YW2 ring-5 C35 NO +YW2 ring-5 C38 NO +YW2 ring-5 C36 NO +YW2 ring-5 C33 NO +YW2 ring-5 C32 NO +YW2 ring-5 C31 NO +YW2 ring-6 C13 NO +YW2 ring-6 C14 NO +YW2 ring-6 C12 NO +YW2 ring-6 C11 NO +YW2 ring-6 C09 NO +YW2 ring-6 C08 NO +YW2 ring-7 C05 NO +YW2 ring-7 C04 NO +YW2 ring-7 C03 NO +YW2 ring-7 C02 NO +YW2 ring-7 C01 NO +YW2 ring-7 C10 NO + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -YW2 SMILES ACDLabs 12.01 C5(C#CC#CC(O)C13CC2CC(C1)CC(C2)C3)C4(CCCC(C4CC5)=[C@H][C@H]=C6CC(O)/C(C(C6)O)=C)C -YW2 InChI InChI 1.03 InChI=1S/C34H44O3/c1-22-30(35)17-23(18-31(22)36)9-10-27-6-5-13-33(2)28(11-12-29(27)33)7-3-4-8-32(37)34-19-24-14-25(20-34)16-26(15-24)21-34/h9-10,24-26,28-32,35-37H,1,5-6,11-21H2,2H3/b27-10+/t24-,25+,26-,28-,29-,30+,31+,32+,33+,34-/m0/s1 -YW2 InChIKey InChI 1.03 BFGRTJZGAMDLML-XMEPBAHGSA-N -YW2 SMILES_CANONICAL CACTVS 3.385 C[C@]12CCCC(=C/C=C/3C[C@@H](O)C(=C)[C@H](O)C/3)\[C@@H]1CC[C@@H]2C#CC#C[C@@H](O)C45CC6CC(CC(C6)C4)C5 -YW2 SMILES CACTVS 3.385 C[C]12CCCC(=CC=C3C[CH](O)C(=C)[CH](O)C3)[CH]1CC[CH]2C#CC#C[CH](O)C45CC6CC(CC(C6)C4)C5 -YW2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 C[C@]12CCC/C(=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)/[C@@H]1CC[C@@H]2C#CC#C[C@H](C45CC6CC(C4)CC(C6)C5)O -YW2 SMILES "OpenEye OEToolkits" 1.9.2 CC12CCCC(=CC=C3CC(C(=C)C(C3)O)O)C1CCC2C#CC#CC(C45CC6CC(C4)CC(C6)C5)O +YW2 SMILES ACDLabs 12.01 "C5(C#CC#CC(O)C13CC2CC(C1)CC(C2)C3)C4(CCCC(C4CC5)=[C@H][C@H]=C6CC(O)/C(C(C6)O)=C)C" +YW2 InChI InChI 1.03 "InChI=1S/C34H44O3/c1-22-30(35)17-23(18-31(22)36)9-10-27-6-5-13-33(2)28(11-12-29(27)33)7-3-4-8-32(37)34-19-24-14-25(20-34)16-26(15-24)21-34/h9-10,24-26,28-32,35-37H,1,5-6,11-21H2,2H3/b27-10+/t24-,25+,26-,28-,29-,30+,31+,32+,33+,34-/m0/s1" +YW2 InChIKey InChI 1.03 BFGRTJZGAMDLML-XMEPBAHGSA-N +YW2 SMILES_CANONICAL CACTVS 3.385 "C[C@]12CCCC(=C/C=C/3C[C@@H](O)C(=C)[C@H](O)C/3)\[C@@H]1CC[C@@H]2C#CC#C[C@@H](O)C45CC6CC(CC(C6)C4)C5" +YW2 SMILES CACTVS 3.385 "C[C]12CCCC(=CC=C3C[CH](O)C(=C)[CH](O)C3)[CH]1CC[CH]2C#CC#C[CH](O)C45CC6CC(CC(C6)C4)C5" +YW2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@]12CCC/C(=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)/[C@@H]1CC[C@@H]2C#CC#C[C@H](C45CC6CC(C4)CC(C6)C5)O" +YW2 SMILES "OpenEye OEToolkits" 1.9.2 "CC12CCCC(=CC=C3CC(C(=C)C(C3)O)O)C1CCC2C#CC#CC(C45CC6CC(C4)CC(C6)C5)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -YW2 acedrg 243 "dictionary generator" -YW2 acedrg_database 11 "data source" -YW2 rdkit 2017.03.2 "Chemoinformatics tool" -YW2 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YW2 acedrg 326 "dictionary generator" +YW2 acedrg_database 12 "data source" +YW2 rdkit 2023.03.3 "Chemoinformatics tool" +YW2 servalcat 0.4.120 'optimization tool' diff --git a/y/YWZ.cif b/y/YWZ.cif index 795acbf14..008c9df5b 100644 --- a/y/YWZ.cif +++ b/y/YWZ.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,150 +7,217 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -YWZ YWZ "4'-[(3,6,9,12-tetraoxapentadec-14-yn-1-yl)oxy][1,1'-biphenyl]-4-yl sulfurofluoridate" NON-POLYMER 60 33 . -# +YWZ YWZ "4'-[(3,6,9,12-tetraoxapentadec-14-yn-1-yl)oxy][1,1'-biphenyl]-4-yl sulfurofluoridate" NON-POLYMER 60 33 . + data_comp_YWZ -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YWZ O1 O O 0 -9.939 -2.664 1.079 -YWZ O2 O O 0 -10.027 -1.454 -1.011 -YWZ O3 O O2 0 -8.604 -0.656 0.787 -YWZ O4 O O2 0 0.832 1.885 -0.591 -YWZ O5 O O2 0 3.519 2.184 -0.672 -YWZ C6 C CR6 0 -7.247 -0.295 0.573 -YWZ C7 C CR16 0 -6.894 0.283 -0.628 -YWZ C8 C CR16 0 -5.565 0.632 -0.826 -YWZ C9 C CR6 0 -4.594 0.413 0.155 -YWZ C10 C CR6 0 -3.172 0.786 -0.063 -YWZ C11 C CR16 0 -2.580 1.834 0.647 -YWZ C12 C CR16 0 -1.251 2.184 0.454 -YWZ C13 C CR6 0 -0.476 1.489 -0.468 -YWZ C14 C CH2 0 1.471 1.835 -1.876 -YWZ C15 C CH2 0 2.752 2.601 -1.799 -YWZ C16 C CH2 0 4.764 2.865 -0.552 -YWZ C25 C CR16 0 -1.040 0.432 -1.180 -YWZ C26 C CR16 0 -2.371 0.095 -0.977 -YWZ C27 C CR16 0 -5.007 -0.177 1.353 -YWZ C28 C CR16 0 -6.330 -0.534 1.573 -YWZ S S S3 0 -9.198 -1.950 0.064 -YWZ F1 F F 0 -8.080 -2.862 -0.511 -YWZ C1 C CH2 0 5.389 2.542 0.770 -YWZ O6 O O2 0 5.681 1.150 0.837 -YWZ C3 C CH2 0 6.306 0.772 2.059 -YWZ C4 C CH2 0 6.561 -0.703 2.059 -YWZ O7 O O2 0 7.471 -1.032 1.015 -YWZ C17 C CH2 0 7.768 -2.423 0.954 -YWZ C18 C CH2 0 8.705 -2.686 -0.182 -YWZ O8 O O2 0 9.948 -2.032 0.062 -YWZ C20 C CH2 0 10.883 -2.247 -0.992 -YWZ C21 C CSP 0 12.153 -1.571 -0.732 -YWZ C22 C CSP 0 13.145 -0.986 -0.519 -YWZ H3 H H 0 -7.534 0.438 -1.299 -YWZ H4 H H 0 -5.313 1.028 -1.646 -YWZ H5 H H 0 -3.096 2.318 1.273 -YWZ H6 H H 0 -0.877 2.895 0.944 -YWZ H7 H H 0 0.887 2.227 -2.558 -YWZ H8 H H 0 1.652 0.904 -2.123 -YWZ H9 H H 0 3.270 2.455 -2.621 -YWZ H10 H H 0 2.555 3.560 -1.728 -YWZ H11 H H 0 4.624 3.835 -0.621 -YWZ H12 H H 0 5.364 2.589 -1.279 -YWZ H14 H H 0 -0.526 -0.050 -1.802 -YWZ H15 H H 0 -2.743 -0.620 -1.470 -YWZ H16 H H 0 -4.371 -0.337 2.033 -YWZ H17 H H 0 -6.589 -0.929 2.387 -YWZ H1 H H 0 4.774 2.787 1.495 -YWZ H2 H H 0 6.216 3.060 0.880 -YWZ H13 H H 0 5.726 1.008 2.815 -YWZ H18 H H 0 7.155 1.255 2.160 -YWZ H19 H H 0 5.715 -1.185 1.926 -YWZ H20 H H 0 6.937 -0.973 2.925 -YWZ H21 H H 0 6.940 -2.934 0.826 -YWZ H22 H H 0 8.181 -2.711 1.798 -YWZ H23 H H 0 8.312 -2.353 -1.019 -YWZ H24 H H 0 8.850 -3.653 -0.273 -YWZ H25 H H 0 10.504 -1.911 -1.837 -YWZ H26 H H 0 11.044 -3.214 -1.092 -YWZ H27 H H 0 13.946 -0.515 -0.313 +YWZ O1 O1 O O 0 -10.692 -2.081 0.997 +YWZ O2 O2 O O 0 -10.100 -0.514 -0.660 +YWZ O3 O3 O O 0 -8.444 -1.110 1.053 +YWZ O4 O4 O O 0 0.731 2.088 -0.770 +YWZ O5 O5 O O2 0 3.554 2.344 -0.670 +YWZ C6 C1 C CR6 0 -7.194 -0.663 0.673 +YWZ C7 C2 C CR16 0 -6.779 -0.550 -0.635 +YWZ C8 C3 C CR16 0 -5.494 -0.101 -0.886 +YWZ C9 C4 C CR6 0 -4.614 0.279 0.135 +YWZ C10 C5 C CR6 0 -3.214 0.749 -0.158 +YWZ C11 C6 C CR16 0 -2.497 1.559 0.730 +YWZ C12 C7 C CR16 0 -1.204 1.982 0.470 +YWZ C13 C8 C CR6 0 -0.552 1.579 -0.683 +YWZ C14 C9 C CH2 0 1.567 1.841 -1.922 +YWZ C15 C10 C CH2 0 2.800 2.693 -1.827 +YWZ C16 C11 C CH2 0 4.846 2.911 -0.486 +YWZ C25 C12 C CR16 0 -1.224 0.743 -1.570 +YWZ C26 C13 C CR16 0 -2.517 0.334 -1.299 +YWZ C27 C14 C CR16 0 -5.087 0.115 1.443 +YWZ C28 C15 C CR16 0 -6.366 -0.337 1.720 +YWZ S S1 S S3 0 -9.677 -1.616 0.124 +YWZ F1 F1 F F 0 -9.204 -2.758 -0.783 +YWZ C1 C16 C CH2 0 5.342 2.605 0.894 +YWZ O6 O6 O O2 0 5.732 1.238 0.976 +YWZ C3 C17 C CH2 0 6.399 0.773 2.144 +YWZ C4 C18 C CH2 0 6.511 -0.721 2.107 +YWZ O7 O7 O O2 0 7.440 -1.113 1.102 +YWZ C17 C19 C CH2 0 7.806 -2.483 0.986 +YWZ C18 C23 C CH2 0 8.656 -2.678 -0.233 +YWZ O8 O8 O O2 0 9.948 -2.089 -0.017 +YWZ C20 C20 C CH2 0 10.923 -2.211 -1.046 +YWZ C21 C21 C CSP 0 12.172 -1.535 -0.673 +YWZ C22 C22 C CSP 0 13.173 -0.993 -0.374 +YWZ H3 H3 H H 0 -7.348 -0.773 -1.349 +YWZ H4 H4 H H 0 -5.226 -0.011 -1.785 +YWZ H5 H5 H H 0 -2.916 1.869 1.516 +YWZ H6 H6 H H 0 -0.766 2.547 1.081 +YWZ H7 H7 H H 0 1.817 0.892 -1.957 +YWZ H8 H8 H H 0 1.078 2.060 -2.747 +YWZ H9 H9 H H 0 3.346 2.564 -2.636 +YWZ H10 H10 H H 0 2.540 3.640 -1.781 +YWZ H11 H11 H H 0 4.808 3.886 -0.611 +YWZ H12 H12 H H 0 5.469 2.540 -1.150 +YWZ H14 H14 H H 0 -0.806 0.451 -2.360 +YWZ H15 H15 H H 0 -2.943 -0.229 -1.923 +YWZ H16 H16 H H 0 -4.529 0.337 2.169 +YWZ H17 H17 H H 0 -6.658 -0.421 2.610 +YWZ H1 H1 H H 0 4.630 2.787 1.548 +YWZ H2 H2 H H 0 6.108 3.187 1.102 +YWZ H13 H13 H H 0 5.901 1.043 2.948 +YWZ H18 H18 H H 0 7.298 1.169 2.193 +YWZ H19 H19 H H 0 5.629 -1.112 1.916 +YWZ H20 H20 H H 0 6.809 -1.048 2.986 +YWZ H21 H21 H H 0 7.000 -3.043 0.915 +YWZ H22 H22 H H 0 8.307 -2.763 1.784 +YWZ H23 H23 H H 0 8.221 -2.257 -1.008 +YWZ H24 H24 H H 0 8.751 -3.640 -0.417 +YWZ H25 H25 H H 0 10.572 -1.816 -1.874 +YWZ H26 H26 H H 0 11.102 -3.162 -1.211 +YWZ H27 H27 H H 0 13.984 -0.555 -0.132 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YWZ O1 O(SFOO) +YWZ O2 O(SFOO) +YWZ O3 O(C[6a]C[6a]2)(SFOO) +YWZ O4 O(C[6a]C[6a]2)(CCHH) +YWZ O5 O(CCHH)2 +YWZ C6 C[6a](C[6a]C[6a]H)2(OS){1|C<3>,2|H<1>} +YWZ C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +YWZ C8 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +YWZ C9 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +YWZ C10 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +YWZ C11 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +YWZ C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +YWZ C13 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +YWZ C14 C(OC[6a])(CHHO)(H)2 +YWZ C15 C(CHHO)(OC)(H)2 +YWZ C16 C(CHHO)(OC)(H)2 +YWZ C25 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +YWZ C26 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +YWZ C27 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +YWZ C28 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +YWZ S S(OC[6a])(F)(O)2 +YWZ F1 F(SO3) +YWZ C1 C(CHHO)(OC)(H)2 +YWZ O6 O(CCHH)2 +YWZ C3 C(CHHO)(OC)(H)2 +YWZ C4 C(CHHO)(OC)(H)2 +YWZ O7 O(CCHH)2 +YWZ C17 C(CHHO)(OC)(H)2 +YWZ C18 C(CHHO)(OC)(H)2 +YWZ O8 O(CCHH)2 +YWZ C20 C(CC)(OC)(H)2 +YWZ C21 C(CHHO)(CH) +YWZ C22 C(CC)(H) +YWZ H3 H(C[6a]C[6a]2) +YWZ H4 H(C[6a]C[6a]2) +YWZ H5 H(C[6a]C[6a]2) +YWZ H6 H(C[6a]C[6a]2) +YWZ H7 H(CCHO) +YWZ H8 H(CCHO) +YWZ H9 H(CCHO) +YWZ H10 H(CCHO) +YWZ H11 H(CCHO) +YWZ H12 H(CCHO) +YWZ H14 H(C[6a]C[6a]2) +YWZ H15 H(C[6a]C[6a]2) +YWZ H16 H(C[6a]C[6a]2) +YWZ H17 H(C[6a]C[6a]2) +YWZ H1 H(CCHO) +YWZ H2 H(CCHO) +YWZ H13 H(CCHO) +YWZ H18 H(CCHO) +YWZ H19 H(CCHO) +YWZ H20 H(CCHO) +YWZ H21 H(CCHO) +YWZ H22 H(CCHO) +YWZ H23 H(CCHO) +YWZ H24 H(CCHO) +YWZ H25 H(CCHO) +YWZ H26 H(CCHO) +YWZ H27 H(CC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YWZ O5 C16 SINGLE n 1.423 0.0106 1.423 0.0106 -YWZ O5 C15 SINGLE n 1.423 0.0106 1.423 0.0106 -YWZ C14 C15 SINGLE n 1.491 0.0173 1.491 0.0173 -YWZ O4 C14 SINGLE n 1.433 0.0100 1.433 0.0100 -YWZ O4 C13 SINGLE n 1.369 0.0106 1.369 0.0106 -YWZ C12 C13 SINGLE y 1.386 0.0109 1.386 0.0109 -YWZ C13 C25 DOUBLE y 1.386 0.0109 1.386 0.0109 -YWZ C11 C12 DOUBLE y 1.384 0.0100 1.384 0.0100 -YWZ C25 C26 SINGLE y 1.384 0.0100 1.384 0.0100 -YWZ C10 C11 SINGLE y 1.395 0.0100 1.395 0.0100 -YWZ C10 C26 DOUBLE y 1.395 0.0100 1.395 0.0100 -YWZ C9 C10 SINGLE n 1.486 0.0100 1.486 0.0100 -YWZ C8 C9 DOUBLE y 1.395 0.0100 1.395 0.0100 -YWZ C7 C8 SINGLE y 1.384 0.0100 1.384 0.0100 -YWZ C9 C27 SINGLE y 1.395 0.0100 1.395 0.0100 -YWZ C6 C7 DOUBLE y 1.374 0.0111 1.374 0.0111 -YWZ C27 C28 DOUBLE y 1.384 0.0100 1.384 0.0100 -YWZ C6 C28 SINGLE y 1.374 0.0111 1.374 0.0111 -YWZ O3 C6 SINGLE n 1.420 0.0157 1.420 0.0157 -YWZ O3 S SINGLE n 1.597 0.0200 1.597 0.0200 -YWZ O1 S DOUBLE n 1.445 0.0158 1.445 0.0158 -YWZ O2 S DOUBLE n 1.445 0.0158 1.445 0.0158 -YWZ S F1 SINGLE n 1.552 0.0200 1.552 0.0200 -YWZ C16 C1 SINGLE n 1.496 0.0200 1.496 0.0200 -YWZ C1 O6 SINGLE n 1.423 0.0106 1.423 0.0106 -YWZ O6 C3 SINGLE n 1.423 0.0106 1.423 0.0106 -YWZ C3 C4 SINGLE n 1.496 0.0200 1.496 0.0200 -YWZ C4 O7 SINGLE n 1.423 0.0106 1.423 0.0106 -YWZ O7 C17 SINGLE n 1.423 0.0106 1.423 0.0106 -YWZ C17 C18 SINGLE n 1.496 0.0200 1.496 0.0200 -YWZ C18 O8 SINGLE n 1.422 0.0172 1.422 0.0172 -YWZ O8 C20 SINGLE n 1.425 0.0100 1.425 0.0100 -YWZ C20 C21 SINGLE n 1.462 0.0100 1.462 0.0100 -YWZ C21 C22 TRIPLE n 1.171 0.0134 1.171 0.0134 -YWZ C7 H3 SINGLE n 1.082 0.0130 0.941 0.0179 -YWZ C8 H4 SINGLE n 1.082 0.0130 0.945 0.0186 -YWZ C11 H5 SINGLE n 1.082 0.0130 0.945 0.0186 -YWZ C12 H6 SINGLE n 1.082 0.0130 0.941 0.0179 -YWZ C14 H7 SINGLE n 1.089 0.0100 0.980 0.0133 -YWZ C14 H8 SINGLE n 1.089 0.0100 0.980 0.0133 -YWZ C15 H9 SINGLE n 1.089 0.0100 0.982 0.0175 -YWZ C15 H10 SINGLE n 1.089 0.0100 0.982 0.0175 -YWZ C16 H11 SINGLE n 1.089 0.0100 0.982 0.0175 -YWZ C16 H12 SINGLE n 1.089 0.0100 0.982 0.0175 -YWZ C25 H14 SINGLE n 1.082 0.0130 0.941 0.0179 -YWZ C26 H15 SINGLE n 1.082 0.0130 0.945 0.0186 -YWZ C27 H16 SINGLE n 1.082 0.0130 0.945 0.0186 -YWZ C28 H17 SINGLE n 1.082 0.0130 0.941 0.0179 -YWZ C1 H1 SINGLE n 1.089 0.0100 0.982 0.0175 -YWZ C1 H2 SINGLE n 1.089 0.0100 0.982 0.0175 -YWZ C3 H13 SINGLE n 1.089 0.0100 0.982 0.0175 -YWZ C3 H18 SINGLE n 1.089 0.0100 0.982 0.0175 -YWZ C4 H19 SINGLE n 1.089 0.0100 0.982 0.0175 -YWZ C4 H20 SINGLE n 1.089 0.0100 0.982 0.0175 -YWZ C17 H21 SINGLE n 1.089 0.0100 0.982 0.0175 -YWZ C17 H22 SINGLE n 1.089 0.0100 0.982 0.0175 -YWZ C18 H23 SINGLE n 1.089 0.0100 0.982 0.0175 -YWZ C18 H24 SINGLE n 1.089 0.0100 0.982 0.0175 -YWZ C20 H25 SINGLE n 1.089 0.0100 0.985 0.0100 -YWZ C20 H26 SINGLE n 1.089 0.0100 0.985 0.0100 -YWZ C22 H27 SINGLE n 1.048 0.0100 0.950 0.0200 +YWZ O5 C16 SINGLE n 1.419 0.0100 1.419 0.0100 +YWZ O5 C15 SINGLE n 1.419 0.0115 1.419 0.0115 +YWZ C14 C15 SINGLE n 1.501 0.0100 1.501 0.0100 +YWZ O4 C14 SINGLE n 1.435 0.0146 1.435 0.0146 +YWZ O4 C13 SINGLE n 1.372 0.0112 1.372 0.0112 +YWZ C12 C13 SINGLE y 1.385 0.0121 1.385 0.0121 +YWZ C13 C25 DOUBLE y 1.385 0.0121 1.385 0.0121 +YWZ C11 C12 DOUBLE y 1.384 0.0100 1.384 0.0100 +YWZ C25 C26 SINGLE y 1.384 0.0100 1.384 0.0100 +YWZ C10 C11 SINGLE y 1.394 0.0100 1.394 0.0100 +YWZ C10 C26 DOUBLE y 1.394 0.0100 1.394 0.0100 +YWZ C9 C10 SINGLE n 1.486 0.0108 1.486 0.0108 +YWZ C8 C9 DOUBLE y 1.394 0.0100 1.394 0.0100 +YWZ C7 C8 SINGLE y 1.384 0.0100 1.384 0.0100 +YWZ C9 C27 SINGLE y 1.394 0.0100 1.394 0.0100 +YWZ C6 C7 DOUBLE y 1.375 0.0100 1.375 0.0100 +YWZ C27 C28 DOUBLE y 1.384 0.0100 1.384 0.0100 +YWZ C6 C28 SINGLE y 1.375 0.0100 1.375 0.0100 +YWZ O3 C6 SINGLE n 1.372 0.0143 1.372 0.0143 +YWZ O3 S SINGLE n 1.615 0.0200 1.615 0.0200 +YWZ O1 S DOUBLE n 1.417 0.0200 1.417 0.0200 +YWZ O2 S DOUBLE n 1.417 0.0200 1.417 0.0200 +YWZ S F1 SINGLE n 1.533 0.0200 1.533 0.0200 +YWZ C16 C1 SINGLE n 1.499 0.0100 1.499 0.0100 +YWZ C1 O6 SINGLE n 1.419 0.0100 1.419 0.0100 +YWZ O6 C3 SINGLE n 1.419 0.0100 1.419 0.0100 +YWZ C3 C4 SINGLE n 1.499 0.0100 1.499 0.0100 +YWZ C4 O7 SINGLE n 1.419 0.0100 1.419 0.0100 +YWZ O7 C17 SINGLE n 1.419 0.0100 1.419 0.0100 +YWZ C17 C18 SINGLE n 1.499 0.0100 1.499 0.0100 +YWZ C18 O8 SINGLE n 1.422 0.0178 1.422 0.0178 +YWZ O8 C20 SINGLE n 1.418 0.0109 1.418 0.0109 +YWZ C20 C21 SINGLE n 1.468 0.0100 1.468 0.0100 +YWZ C21 C22 TRIPLE n 1.177 0.0139 1.177 0.0139 +YWZ C7 H3 SINGLE n 1.085 0.0150 0.941 0.0175 +YWZ C8 H4 SINGLE n 1.085 0.0150 0.945 0.0190 +YWZ C11 H5 SINGLE n 1.085 0.0150 0.945 0.0190 +YWZ C12 H6 SINGLE n 1.085 0.0150 0.941 0.0175 +YWZ C14 H7 SINGLE n 1.092 0.0100 0.983 0.0200 +YWZ C14 H8 SINGLE n 1.092 0.0100 0.983 0.0200 +YWZ C15 H9 SINGLE n 1.092 0.0100 0.982 0.0191 +YWZ C15 H10 SINGLE n 1.092 0.0100 0.982 0.0191 +YWZ C16 H11 SINGLE n 1.092 0.0100 0.983 0.0114 +YWZ C16 H12 SINGLE n 1.092 0.0100 0.983 0.0114 +YWZ C25 H14 SINGLE n 1.085 0.0150 0.941 0.0175 +YWZ C26 H15 SINGLE n 1.085 0.0150 0.945 0.0190 +YWZ C27 H16 SINGLE n 1.085 0.0150 0.945 0.0190 +YWZ C28 H17 SINGLE n 1.085 0.0150 0.941 0.0175 +YWZ C1 H1 SINGLE n 1.092 0.0100 0.983 0.0114 +YWZ C1 H2 SINGLE n 1.092 0.0100 0.983 0.0114 +YWZ C3 H13 SINGLE n 1.092 0.0100 0.983 0.0114 +YWZ C3 H18 SINGLE n 1.092 0.0100 0.983 0.0114 +YWZ C4 H19 SINGLE n 1.092 0.0100 0.983 0.0114 +YWZ C4 H20 SINGLE n 1.092 0.0100 0.983 0.0114 +YWZ C17 H21 SINGLE n 1.092 0.0100 0.983 0.0114 +YWZ C17 H22 SINGLE n 1.092 0.0100 0.983 0.0114 +YWZ C18 H23 SINGLE n 1.092 0.0100 0.983 0.0114 +YWZ C18 H24 SINGLE n 1.092 0.0100 0.983 0.0114 +YWZ C20 H25 SINGLE n 1.092 0.0100 0.980 0.0185 +YWZ C20 H26 SINGLE n 1.092 0.0100 0.980 0.0185 +YWZ C22 H27 SINGLE n 1.044 0.0220 0.953 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -159,110 +225,111 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YWZ C6 O3 S 119.564 1.78 -YWZ C14 O4 C13 117.563 1.50 -YWZ C16 O5 C15 112.795 1.50 -YWZ C7 C6 C28 122.257 1.50 -YWZ C7 C6 O3 118.872 1.80 -YWZ C28 C6 O3 118.872 1.80 -YWZ C8 C7 C6 118.279 1.50 -YWZ C8 C7 H3 120.579 1.50 -YWZ C6 C7 H3 121.141 1.50 -YWZ C9 C8 C7 121.746 1.50 -YWZ C9 C8 H4 119.270 1.50 -YWZ C7 C8 H4 118.984 1.50 -YWZ C10 C9 C8 121.154 1.50 -YWZ C10 C9 C27 121.154 1.50 -YWZ C8 C9 C27 117.691 1.50 -YWZ C11 C10 C26 117.601 1.50 -YWZ C11 C10 C9 121.199 1.50 -YWZ C26 C10 C9 121.199 1.50 -YWZ C12 C11 C10 121.657 1.50 -YWZ C12 C11 H5 119.028 1.50 -YWZ C10 C11 H5 119.315 1.50 -YWZ C13 C12 C11 119.689 1.50 -YWZ C13 C12 H6 120.173 1.50 -YWZ C11 C12 H6 120.138 1.50 -YWZ O4 C13 C12 120.146 3.00 -YWZ O4 C13 C25 120.154 3.00 -YWZ C12 C13 C25 119.708 1.50 -YWZ C15 C14 O4 108.191 1.75 -YWZ C15 C14 H7 110.064 1.50 -YWZ C15 C14 H8 110.064 1.50 -YWZ O4 C14 H7 110.038 1.50 -YWZ O4 C14 H8 110.038 1.50 -YWZ H7 C14 H8 108.428 1.98 -YWZ O5 C15 C14 109.941 2.04 -YWZ O5 C15 H9 109.691 1.50 -YWZ O5 C15 H10 109.691 1.50 -YWZ C14 C15 H9 109.651 1.50 -YWZ C14 C15 H10 109.651 1.50 -YWZ H9 C15 H10 108.274 1.50 -YWZ O5 C16 C1 109.613 1.74 -YWZ O5 C16 H11 109.691 1.50 -YWZ O5 C16 H12 109.691 1.50 -YWZ C1 C16 H11 109.729 1.50 -YWZ C1 C16 H12 109.729 1.50 -YWZ H11 C16 H12 108.274 1.50 -YWZ C13 C25 C26 119.689 1.50 -YWZ C13 C25 H14 120.173 1.50 -YWZ C26 C25 H14 120.138 1.50 -YWZ C25 C26 C10 121.657 1.50 -YWZ C25 C26 H15 119.028 1.50 -YWZ C10 C26 H15 119.315 1.50 -YWZ C9 C27 C28 121.746 1.50 -YWZ C9 C27 H16 119.270 1.50 -YWZ C28 C27 H16 118.984 1.50 -YWZ C27 C28 C6 118.279 1.50 -YWZ C27 C28 H17 120.579 1.50 -YWZ C6 C28 H17 121.141 1.50 -YWZ O3 S O1 103.826 2.59 -YWZ O3 S O2 103.826 2.59 -YWZ O3 S F1 109.471 3.00 -YWZ O1 S O2 112.844 1.54 -YWZ O1 S F1 109.270 1.50 -YWZ O2 S F1 109.270 1.50 -YWZ C16 C1 O6 109.613 1.74 -YWZ C16 C1 H1 109.729 1.50 -YWZ C16 C1 H2 109.729 1.50 -YWZ O6 C1 H1 109.691 1.50 -YWZ O6 C1 H2 109.691 1.50 -YWZ H1 C1 H2 108.274 1.50 -YWZ C1 O6 C3 112.795 1.50 -YWZ O6 C3 C4 109.613 1.74 -YWZ O6 C3 H13 109.691 1.50 -YWZ O6 C3 H18 109.691 1.50 -YWZ C4 C3 H13 109.729 1.50 -YWZ C4 C3 H18 109.729 1.50 -YWZ H13 C3 H18 108.274 1.50 -YWZ C3 C4 O7 109.613 1.74 -YWZ C3 C4 H19 109.729 1.50 -YWZ C3 C4 H20 109.729 1.50 -YWZ O7 C4 H19 109.691 1.50 -YWZ O7 C4 H20 109.691 1.50 -YWZ H19 C4 H20 108.274 1.50 -YWZ C4 O7 C17 112.795 1.50 -YWZ O7 C17 C18 109.613 1.74 -YWZ O7 C17 H21 109.691 1.50 -YWZ O7 C17 H22 109.691 1.50 -YWZ C18 C17 H21 109.729 1.50 -YWZ C18 C17 H22 109.729 1.50 -YWZ H21 C17 H22 108.274 1.50 -YWZ C17 C18 O8 109.613 1.74 -YWZ C17 C18 H23 109.729 1.50 -YWZ C17 C18 H24 109.729 1.50 -YWZ O8 C18 H23 109.691 1.50 -YWZ O8 C18 H24 109.691 1.50 -YWZ H23 C18 H24 108.274 1.50 -YWZ C18 O8 C20 111.402 1.50 -YWZ O8 C20 C21 111.929 1.50 -YWZ O8 C20 H25 109.322 1.50 -YWZ O8 C20 H26 109.322 1.50 -YWZ C21 C20 H25 109.570 1.50 -YWZ C21 C20 H26 109.570 1.50 -YWZ H25 C20 H26 108.277 1.50 -YWZ C20 C21 C22 177.445 1.50 -YWZ C21 C22 H27 179.396 1.50 +YWZ C6 O3 S 119.771 3.00 +YWZ C14 O4 C13 117.609 1.50 +YWZ C16 O5 C15 112.877 3.00 +YWZ C7 C6 C28 122.250 1.50 +YWZ C7 C6 O3 118.875 3.00 +YWZ C28 C6 O3 118.875 3.00 +YWZ C8 C7 C6 118.211 1.50 +YWZ C8 C7 H3 120.607 1.50 +YWZ C6 C7 H3 121.182 1.50 +YWZ C9 C8 C7 121.781 1.50 +YWZ C9 C8 H4 119.240 1.50 +YWZ C7 C8 H4 118.979 1.50 +YWZ C10 C9 C8 121.117 1.50 +YWZ C10 C9 C27 121.117 1.50 +YWZ C8 C9 C27 117.766 1.50 +YWZ C11 C10 C26 117.627 1.50 +YWZ C11 C10 C9 121.186 1.50 +YWZ C26 C10 C9 121.186 1.50 +YWZ C12 C11 C10 121.642 1.50 +YWZ C12 C11 H5 119.048 1.50 +YWZ C10 C11 H5 119.309 1.50 +YWZ C13 C12 C11 119.688 1.50 +YWZ C13 C12 H6 120.163 1.50 +YWZ C11 C12 H6 120.149 1.50 +YWZ O4 C13 C12 120.144 3.00 +YWZ O4 C13 C25 120.144 3.00 +YWZ C12 C13 C25 119.712 1.50 +YWZ C15 C14 O4 108.289 3.00 +YWZ C15 C14 H7 110.010 1.50 +YWZ C15 C14 H8 110.010 1.50 +YWZ O4 C14 H7 109.989 1.50 +YWZ O4 C14 H8 109.989 1.50 +YWZ H7 C14 H8 108.418 3.00 +YWZ O5 C15 C14 109.994 3.00 +YWZ O5 C15 H9 109.645 1.50 +YWZ O5 C15 H10 109.645 1.50 +YWZ C14 C15 H9 109.629 1.50 +YWZ C14 C15 H10 109.629 1.50 +YWZ H9 C15 H10 108.266 1.87 +YWZ O5 C16 C1 109.770 3.00 +YWZ O5 C16 H11 109.645 1.50 +YWZ O5 C16 H12 109.645 1.50 +YWZ C1 C16 H11 109.687 1.50 +YWZ C1 C16 H12 109.687 1.50 +YWZ H11 C16 H12 108.266 1.87 +YWZ C13 C25 C26 119.688 1.50 +YWZ C13 C25 H14 120.163 1.50 +YWZ C26 C25 H14 120.149 1.50 +YWZ C25 C26 C10 121.642 1.50 +YWZ C25 C26 H15 119.048 1.50 +YWZ C10 C26 H15 119.309 1.50 +YWZ C9 C27 C28 121.781 1.50 +YWZ C9 C27 H16 119.240 1.50 +YWZ C28 C27 H16 118.979 1.50 +YWZ C27 C28 C6 118.211 1.50 +YWZ C27 C28 H17 120.607 1.50 +YWZ C6 C28 H17 121.182 1.50 +YWZ O3 S O1 107.053 3.00 +YWZ O3 S O2 107.053 3.00 +YWZ O3 S F1 109.471 3.00 +YWZ O1 S O2 112.558 3.00 +YWZ O1 S F1 109.967 3.00 +YWZ O2 S F1 109.967 3.00 +YWZ C16 C1 O6 109.770 3.00 +YWZ C16 C1 H1 109.687 1.50 +YWZ C16 C1 H2 109.687 1.50 +YWZ O6 C1 H1 109.645 1.50 +YWZ O6 C1 H2 109.645 1.50 +YWZ H1 C1 H2 108.266 1.87 +YWZ C1 O6 C3 112.877 3.00 +YWZ O6 C3 C4 109.770 3.00 +YWZ O6 C3 H13 109.645 1.50 +YWZ O6 C3 H18 109.645 1.50 +YWZ C4 C3 H13 109.687 1.50 +YWZ C4 C3 H18 109.687 1.50 +YWZ H13 C3 H18 108.266 1.87 +YWZ C3 C4 O7 109.770 3.00 +YWZ C3 C4 H19 109.687 1.50 +YWZ C3 C4 H20 109.687 1.50 +YWZ O7 C4 H19 109.645 1.50 +YWZ O7 C4 H20 109.645 1.50 +YWZ H19 C4 H20 108.266 1.87 +YWZ C4 O7 C17 112.877 3.00 +YWZ O7 C17 C18 109.770 3.00 +YWZ O7 C17 H21 109.645 1.50 +YWZ O7 C17 H22 109.645 1.50 +YWZ C18 C17 H21 109.687 1.50 +YWZ C18 C17 H22 109.687 1.50 +YWZ H21 C17 H22 108.266 1.87 +YWZ C17 C18 O8 109.770 3.00 +YWZ C17 C18 H23 109.687 1.50 +YWZ C17 C18 H24 109.687 1.50 +YWZ O8 C18 H23 109.645 1.50 +YWZ O8 C18 H24 109.645 1.50 +YWZ H23 C18 H24 108.266 1.87 +YWZ C18 O8 C20 112.439 2.54 +YWZ O8 C20 C21 111.282 1.50 +YWZ O8 C20 H25 108.941 1.50 +YWZ O8 C20 H26 108.941 1.50 +YWZ C21 C20 H25 109.724 1.50 +YWZ C21 C20 H26 109.724 1.50 +YWZ H25 C20 H26 108.267 1.56 +YWZ C20 C21 C22 180.000 3.00 +YWZ C21 C22 H27 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -273,37 +340,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -YWZ const_sp2_sp2_5 C10 C11 C12 C13 0.000 5.0 2 -YWZ const_10 C11 C12 C13 O4 180.000 10.0 2 -YWZ const_15 O4 C13 C25 C26 180.000 10.0 2 -YWZ sp3_sp3_7 O4 C14 C15 O5 180.000 10.0 3 -YWZ sp3_sp3_22 O6 C1 C16 O5 180.000 10.0 3 -YWZ const_17 C13 C25 C26 C10 0.000 10.0 2 -YWZ const_37 C9 C27 C28 C6 0.000 10.0 2 -YWZ sp3_sp3_31 C16 C1 O6 C3 180.000 10.0 3 -YWZ sp3_sp3_34 C4 C3 O6 C1 180.000 10.0 3 -YWZ sp3_sp3_37 O6 C3 C4 O7 180.000 10.0 3 -YWZ sp3_sp3_46 C3 C4 O7 C17 180.000 10.0 3 -YWZ sp3_sp3_49 C18 C17 O7 C4 180.000 10.0 3 -YWZ sp3_sp3_52 O7 C17 C18 O8 180.000 10.0 3 -YWZ sp3_sp3_61 C17 C18 O8 C20 180.000 10.0 3 -YWZ sp3_sp3_64 C21 C20 O8 C18 180.000 10.0 3 -YWZ sp3_sp3_19 O1 S O3 C6 90.000 10.0 3 -YWZ sp2_sp2_7 C7 C6 O3 S 180.000 5.0 2 -YWZ sp3_sp3_67 C22 C21 C20 O8 180.000 10.0 3 -YWZ other_tor_1 C20 C21 C22 H27 180.000 10.0 1 -YWZ sp2_sp2_1 C12 C13 O4 C14 180.000 5.0 2 -YWZ sp3_sp3_16 C15 C14 O4 C13 180.000 10.0 3 -YWZ sp3_sp3_4 C14 C15 O5 C16 180.000 10.0 3 -YWZ sp3_sp3_1 C1 C16 O5 C15 180.000 10.0 3 -YWZ const_46 C27 C28 C6 O3 180.000 10.0 2 -YWZ const_23 O3 C6 C7 C8 180.000 10.0 2 -YWZ const_25 C6 C7 C8 C9 0.000 10.0 2 -YWZ const_30 C7 C8 C9 C10 180.000 10.0 2 -YWZ const_34 C28 C27 C9 C10 180.000 10.0 2 -YWZ sp2_sp2_3 C11 C10 C9 C8 180.000 5.0 2 -YWZ const_sp2_sp2_1 C26 C10 C11 C12 0.000 5.0 2 -YWZ const_41 C11 C10 C26 C25 0.000 10.0 2 +YWZ const_0 C10 C11 C12 C13 0.000 0.0 1 +YWZ const_1 C11 C12 C13 O4 180.000 0.0 1 +YWZ const_2 O4 C13 C25 C26 180.000 0.0 1 +YWZ sp3_sp3_1 O4 C14 C15 O5 180.000 10.0 3 +YWZ sp3_sp3_2 O6 C1 C16 O5 180.000 10.0 3 +YWZ const_3 C13 C25 C26 C10 0.000 0.0 1 +YWZ const_4 C9 C27 C28 C6 0.000 0.0 1 +YWZ sp3_sp3_3 C16 C1 O6 C3 180.000 10.0 3 +YWZ sp3_sp3_4 C4 C3 O6 C1 180.000 10.0 3 +YWZ sp3_sp3_5 O6 C3 C4 O7 180.000 10.0 3 +YWZ sp3_sp3_6 C3 C4 O7 C17 180.000 10.0 3 +YWZ sp3_sp3_7 C18 C17 O7 C4 180.000 10.0 3 +YWZ sp3_sp3_8 O7 C17 C18 O8 180.000 10.0 3 +YWZ sp3_sp3_9 C17 C18 O8 C20 180.000 10.0 3 +YWZ sp3_sp3_10 C21 C20 O8 C18 180.000 10.0 3 +YWZ sp2_sp3_1 O1 S O3 C6 90.000 20.0 3 +YWZ sp2_sp2_1 C7 C6 O3 S 180.000 5.0 2 +YWZ sp2_sp2_2 C12 C13 O4 C14 180.000 5.0 2 +YWZ sp2_sp3_2 C15 C14 O4 C13 180.000 20.0 3 +YWZ sp3_sp3_11 C14 C15 O5 C16 180.000 10.0 3 +YWZ sp3_sp3_12 C1 C16 O5 C15 180.000 10.0 3 +YWZ const_5 C27 C28 C6 O3 180.000 0.0 1 +YWZ const_6 O3 C6 C7 C8 180.000 0.0 1 +YWZ const_7 C6 C7 C8 C9 0.000 0.0 1 +YWZ const_8 C7 C8 C9 C10 180.000 0.0 1 +YWZ const_9 C28 C27 C9 C10 180.000 0.0 1 +YWZ sp2_sp2_3 C11 C10 C9 C8 180.000 5.0 2 +YWZ const_10 C26 C10 C11 C12 0.000 0.0 1 +YWZ const_11 C11 C10 C26 C25 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -312,55 +378,76 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -YWZ chir_1 S F1 O1 O2 both +YWZ chir_1 S F1 O1 O2 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -YWZ plan-1 C10 0.020 -YWZ plan-1 C11 0.020 -YWZ plan-1 C12 0.020 -YWZ plan-1 C13 0.020 -YWZ plan-1 C25 0.020 -YWZ plan-1 C26 0.020 -YWZ plan-1 C9 0.020 -YWZ plan-1 H14 0.020 -YWZ plan-1 H15 0.020 -YWZ plan-1 H5 0.020 -YWZ plan-1 H6 0.020 -YWZ plan-1 O4 0.020 -YWZ plan-2 C10 0.020 -YWZ plan-2 C27 0.020 -YWZ plan-2 C28 0.020 -YWZ plan-2 C6 0.020 -YWZ plan-2 C7 0.020 -YWZ plan-2 C8 0.020 -YWZ plan-2 C9 0.020 -YWZ plan-2 H16 0.020 -YWZ plan-2 H17 0.020 -YWZ plan-2 H3 0.020 -YWZ plan-2 H4 0.020 -YWZ plan-2 O3 0.020 +YWZ plan-1 C10 0.020 +YWZ plan-1 C11 0.020 +YWZ plan-1 C12 0.020 +YWZ plan-1 C13 0.020 +YWZ plan-1 C25 0.020 +YWZ plan-1 C26 0.020 +YWZ plan-1 C9 0.020 +YWZ plan-1 H14 0.020 +YWZ plan-1 H15 0.020 +YWZ plan-1 H5 0.020 +YWZ plan-1 H6 0.020 +YWZ plan-1 O4 0.020 +YWZ plan-2 C10 0.020 +YWZ plan-2 C27 0.020 +YWZ plan-2 C28 0.020 +YWZ plan-2 C6 0.020 +YWZ plan-2 C7 0.020 +YWZ plan-2 C8 0.020 +YWZ plan-2 C9 0.020 +YWZ plan-2 H16 0.020 +YWZ plan-2 H17 0.020 +YWZ plan-2 H3 0.020 +YWZ plan-2 H4 0.020 +YWZ plan-2 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +YWZ ring-1 C10 YES +YWZ ring-1 C11 YES +YWZ ring-1 C12 YES +YWZ ring-1 C13 YES +YWZ ring-1 C25 YES +YWZ ring-1 C26 YES +YWZ ring-2 C6 YES +YWZ ring-2 C7 YES +YWZ ring-2 C8 YES +YWZ ring-2 C9 YES +YWZ ring-2 C27 YES +YWZ ring-2 C28 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -YWZ SMILES ACDLabs 12.01 O=S(=O)(Oc1ccc(cc1)c2ccc(OCCOCCOCCOCCOCC#C)cc2)F -YWZ InChI InChI 1.03 InChI=1S/C23H27FO8S/c1-2-11-27-12-13-28-14-15-29-16-17-30-18-19-31-22-7-3-20(4-8-22)21-5-9-23(10-6-21)32-33(24,25)26/h1,3-10H,11-19H2 -YWZ InChIKey InChI 1.03 LGGNGJGQVBUVOE-UHFFFAOYSA-N -YWZ SMILES_CANONICAL CACTVS 3.385 F[S](=O)(=O)Oc1ccc(cc1)c2ccc(OCCOCCOCCOCCOCC#C)cc2 -YWZ SMILES CACTVS 3.385 F[S](=O)(=O)Oc1ccc(cc1)c2ccc(OCCOCCOCCOCCOCC#C)cc2 -YWZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 C#CCOCCOCCOCCOCCOc1ccc(cc1)c2ccc(cc2)OS(=O)(=O)F -YWZ SMILES "OpenEye OEToolkits" 2.0.4 C#CCOCCOCCOCCOCCOc1ccc(cc1)c2ccc(cc2)OS(=O)(=O)F +YWZ SMILES ACDLabs 12.01 "O=S(=O)(Oc1ccc(cc1)c2ccc(OCCOCCOCCOCCOCC#C)cc2)F" +YWZ InChI InChI 1.03 "InChI=1S/C23H27FO8S/c1-2-11-27-12-13-28-14-15-29-16-17-30-18-19-31-22-7-3-20(4-8-22)21-5-9-23(10-6-21)32-33(24,25)26/h1,3-10H,11-19H2" +YWZ InChIKey InChI 1.03 LGGNGJGQVBUVOE-UHFFFAOYSA-N +YWZ SMILES_CANONICAL CACTVS 3.385 "F[S](=O)(=O)Oc1ccc(cc1)c2ccc(OCCOCCOCCOCCOCC#C)cc2" +YWZ SMILES CACTVS 3.385 "F[S](=O)(=O)Oc1ccc(cc1)c2ccc(OCCOCCOCCOCCOCC#C)cc2" +YWZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C#CCOCCOCCOCCOCCOc1ccc(cc1)c2ccc(cc2)OS(=O)(=O)F" +YWZ SMILES "OpenEye OEToolkits" 2.0.4 "C#CCOCCOCCOCCOCCOc1ccc(cc1)c2ccc(cc2)OS(=O)(=O)F" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -YWZ acedrg 243 "dictionary generator" -YWZ acedrg_database 11 "data source" -YWZ rdkit 2017.03.2 "Chemoinformatics tool" -YWZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YWZ acedrg 326 "dictionary generator" +YWZ acedrg_database 12 "data source" +YWZ rdkit 2023.03.3 "Chemoinformatics tool" +YWZ servalcat 0.4.120 'optimization tool' diff --git a/z/ZBF.cif b/z/ZBF.cif index 10fe46ffb..8bcdf7f72 100644 --- a/z/ZBF.cif +++ b/z/ZBF.cif @@ -7,139 +7,200 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ZBF ZBF L-gamma-glutamyl-N-(3-ethynylphenyl)-N-hydroxy-L-glutaminylglycine NON-POLYMER 55 32 . +ZBF ZBF "L-gamma-glutamyl-N-(3-ethynylphenyl)-N-hydroxy-L-glutaminylglycine" NON-POLYMER 55 32 . data_comp_ZBF loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ZBF O7 O O 0 -7.282 8.454 4.220 -ZBF C C C 0 -7.864 9.085 3.345 -ZBF N N N 0 -9.224 9.254 3.445 -ZBF C12 C CR6 0 -10.105 9.848 2.494 -ZBF C19 C CR16 0 -10.421 9.164 1.318 -ZBF C18 C CR16 0 -11.289 9.746 0.400 -ZBF C17 C CR16 0 -11.849 10.986 0.646 -ZBF C14 C CR6 0 -11.548 11.674 1.823 -ZBF C15 C CSP 0 -12.126 12.969 2.093 -ZBF C16 C CSP 0 -12.633 14.005 2.328 -ZBF C13 C CR16 0 -10.672 11.095 2.753 -ZBF O O OH1 0 -9.870 8.792 4.557 -ZBF C1 C CH2 0 -7.122 9.675 2.162 -ZBF C2 C CH2 0 -6.910 11.178 2.276 -ZBF C3 C CH1 0 -6.307 11.804 1.016 -ZBF C9 C C 0 -6.240 13.327 1.165 -ZBF O6 O O 0 -5.599 13.815 2.094 -ZBF N3 N NH1 0 -6.884 14.076 0.263 -ZBF C10 C CH2 0 -6.872 15.521 0.323 -ZBF C11 C C 0 -7.734 16.172 -0.759 -ZBF O5 O O 0 -7.143 16.816 -1.650 -ZBF O4 O OC -1 -8.967 16.012 -0.674 -ZBF N1 N NH1 0 -4.977 11.279 0.734 -ZBF C4 C C 0 -4.657 10.689 -0.427 -ZBF O3 O O 0 -5.492 10.392 -1.281 -ZBF C5 C CH2 0 -3.179 10.461 -0.679 -ZBF C6 C CH2 0 -2.550 11.541 -1.555 -ZBF C7 C CH1 0 -2.523 12.942 -0.934 -ZBF N2 N NT3 1 -2.119 13.942 -1.960 -ZBF C8 C C 0 -1.554 13.016 0.252 -ZBF O2 O O 0 -0.338 12.895 0.002 -ZBF O1 O OC -1 -2.051 13.193 1.382 -ZBF H1 H H 0 -10.041 8.319 1.143 -ZBF H2 H H 0 -11.496 9.292 -0.393 -ZBF H3 H H 0 -12.436 11.368 0.017 -ZBF H4 H H 0 -13.079 14.817 2.493 -ZBF H5 H H 0 -10.461 11.550 3.552 -ZBF H6 H H 0 -9.890 9.438 5.118 -ZBF H7 H H 0 -7.613 9.478 1.337 -ZBF H8 H H 0 -6.247 9.238 2.094 -ZBF H9 H H 0 -6.316 11.360 3.034 -ZBF H10 H H 0 -7.771 11.609 2.461 -ZBF H11 H H 0 -6.906 11.595 0.259 -ZBF H12 H H 0 -7.323 13.682 -0.382 -ZBF H13 H H 0 -5.953 15.838 0.226 -ZBF H14 H H 0 -7.201 15.808 1.197 -ZBF H16 H H 0 -4.363 11.349 1.351 -ZBF H17 H H 0 -3.069 9.592 -1.121 -ZBF H18 H H 0 -2.705 10.418 0.177 -ZBF H19 H H 0 -3.043 11.589 -2.401 -ZBF H20 H H 0 -1.629 11.281 -1.765 -ZBF H21 H H 0 -3.425 13.175 -0.619 -ZBF H22 H H 0 -2.033 14.767 -1.580 -ZBF H23 H H 0 -2.750 13.987 -2.615 -ZBF H24 H H 0 -1.323 13.702 -2.332 +ZBF O7 O7 O O 0 -0.638 3.001 1.584 +ZBF C C C C 0 -1.194 1.920 1.450 +ZBF N N N NH0 0 -2.591 1.915 1.536 +ZBF C12 C12 C CR6 0 -3.510 0.906 2.027 +ZBF C19 C19 C CR16 0 -4.792 0.811 1.477 +ZBF C18 C18 C CR16 0 -5.685 -0.131 1.960 +ZBF C17 C17 C CR16 0 -5.357 -0.936 3.032 +ZBF C14 C14 C CR6 0 -4.104 -0.819 3.631 +ZBF C15 C15 C CSP 0 -3.745 -1.649 4.751 +ZBF C16 C16 C CSP 0 -3.452 -2.324 5.667 +ZBF C13 C13 C CR16 0 -3.193 0.122 3.146 +ZBF O O O OH1 0 -3.207 3.158 1.292 +ZBF C1 C1 C CH2 0 -0.398 0.657 1.222 +ZBF C2 C2 C CH2 0 -0.752 -0.101 -0.069 +ZBF C3 C3 C CH1 0 0.086 0.139 -1.338 +ZBF C9 C9 C C 0 0.054 1.613 -1.766 +ZBF O6 O6 O O 0 0.957 2.377 -1.388 +ZBF N3 N3 N NH1 0 -0.974 2.012 -2.536 +ZBF C10 C10 C CH2 0 -1.129 3.388 -3.008 +ZBF C11 C11 C C 0 -1.699 4.307 -1.938 +ZBF O5 O5 O O 0 -0.891 4.806 -1.126 +ZBF O4 O4 O OC -1 -2.936 4.496 -1.947 +ZBF N1 N1 N NH1 0 1.442 -0.363 -1.148 +ZBF C4 C4 C C 0 1.795 -1.657 -1.330 +ZBF O3 O3 O O 0 1.007 -2.522 -1.746 +ZBF C5 C5 C CH2 0 3.212 -2.033 -0.960 +ZBF C6 C6 C CH2 0 4.215 -1.725 -2.072 +ZBF C7 C7 C CH1 0 5.685 -2.072 -1.786 +ZBF N2 N2 N NT3 1 5.915 -3.504 -1.433 +ZBF C8 C8 C C 0 6.287 -1.169 -0.688 +ZBF O2 O2 O O 0 6.813 -0.097 -1.063 +ZBF O1 O1 O OC -1 6.212 -1.563 0.500 +ZBF H1 H1 H H 0 -5.026 1.339 0.733 +ZBF H2 H2 H H 0 -6.535 -0.213 1.557 +ZBF H3 H3 H H 0 -5.980 -1.564 3.358 +ZBF H4 H4 H H 0 -3.218 -2.865 6.403 +ZBF H5 H5 H H 0 -2.342 0.199 3.543 +ZBF H6 H6 H H 0 -3.266 3.541 2.051 +ZBF H7 H7 H H 0 0.555 0.892 1.206 +ZBF H8 H8 H H 0 -0.534 0.060 1.986 +ZBF H9 H9 H H 0 -0.711 -1.064 0.132 +ZBF H10 H10 H H 0 -1.690 0.097 -0.293 +ZBF H11 H11 H H 0 -0.327 -0.386 -2.075 +ZBF H12 H12 H H 0 -1.595 1.422 -2.770 +ZBF H13 H13 H H 0 -0.260 3.735 -3.298 +ZBF H14 H14 H H 0 -1.729 3.394 -3.783 +ZBF H16 H16 H H 0 2.061 0.207 -0.905 +ZBF H17 H17 H H 0 3.465 -1.547 -0.146 +ZBF H18 H18 H H 0 3.239 -2.993 -0.755 +ZBF H19 H19 H H 0 3.941 -2.209 -2.879 +ZBF H20 H20 H H 0 4.165 -0.768 -2.277 +ZBF H21 H21 H H 0 6.184 -1.892 -2.623 +ZBF H22 H22 H H 0 6.803 -3.659 -1.413 +ZBF H23 H23 H H 0 5.544 -4.056 -2.043 +ZBF H24 H24 H H 0 5.589 -3.703 -0.616 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZBF O7 O(CCN) +ZBF C C(NC[6a]O)(CCHH)(O) +ZBF N N(C[6a]C[6a]2)(CCO)(OH) +ZBF C12 C[6a](C[6a]C[6a]H)2(NCO){1|C<2>,1|C<3>,1|H<1>} +ZBF C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZBF C18 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|N<3>} +ZBF C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +ZBF C14 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|H<1>,1|N<3>} +ZBF C15 C(C[6a]C[6a]2)(CH) +ZBF C16 C(CC[6a])(H) +ZBF C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZBF O O(NC[6a]C)(H) +ZBF C1 C(CCHH)(CNO)(H)2 +ZBF C2 C(CCHH)(CCHN)(H)2 +ZBF C3 C(CCHH)(CNO)(NCH)(H) +ZBF C9 C(CCHN)(NCH)(O) +ZBF O6 O(CCN) +ZBF N3 N(CCHH)(CCO)(H) +ZBF C10 C(COO)(NCH)(H)2 +ZBF C11 C(CHHN)(O)2 +ZBF O5 O(CCO) +ZBF O4 O(CCO) +ZBF N1 N(CCCH)(CCO)(H) +ZBF C4 C(CCHH)(NCH)(O) +ZBF O3 O(CCN) +ZBF C5 C(CCHH)(CNO)(H)2 +ZBF C6 C(CCHH)(CCHN)(H)2 +ZBF C7 C(CCHH)(NH3)(COO)(H) +ZBF N2 N(CCCH)(H)3 +ZBF C8 C(CCHN)(O)2 +ZBF O2 O(CCO) +ZBF O1 O(CCO) +ZBF H1 H(C[6a]C[6a]2) +ZBF H2 H(C[6a]C[6a]2) +ZBF H3 H(C[6a]C[6a]2) +ZBF H4 H(CC) +ZBF H5 H(C[6a]C[6a]2) +ZBF H6 H(ON) +ZBF H7 H(CCCH) +ZBF H8 H(CCCH) +ZBF H9 H(CCCH) +ZBF H10 H(CCCH) +ZBF H11 H(CCCN) +ZBF H12 H(NCC) +ZBF H13 H(CCHN) +ZBF H14 H(CCHN) +ZBF H16 H(NCC) +ZBF H17 H(CCCH) +ZBF H18 H(CCCH) +ZBF H19 H(CCCH) +ZBF H20 H(CCCH) +ZBF H21 H(CCCN) +ZBF H22 H(NCHH) +ZBF H23 H(NCHH) +ZBF H24 H(NCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ZBF C7 N2 SINGLE n 1.488 0.0100 1.488 0.0100 -ZBF C6 C7 SINGLE n 1.530 0.0105 1.530 0.0105 -ZBF C5 C6 SINGLE n 1.522 0.0131 1.522 0.0131 -ZBF C4 O3 DOUBLE n 1.229 0.0102 1.229 0.0102 -ZBF C11 O5 DOUBLE n 1.247 0.0187 1.247 0.0187 -ZBF C7 C8 SINGLE n 1.533 0.0100 1.533 0.0100 -ZBF C11 O4 SINGLE n 1.247 0.0187 1.247 0.0187 -ZBF C10 C11 SINGLE n 1.527 0.0103 1.527 0.0103 -ZBF C4 C5 SINGLE n 1.514 0.0100 1.514 0.0100 -ZBF N1 C4 SINGLE n 1.334 0.0100 1.334 0.0100 -ZBF N3 C10 SINGLE n 1.445 0.0100 1.445 0.0100 -ZBF C9 N3 SINGLE n 1.333 0.0100 1.333 0.0100 -ZBF C8 O2 DOUBLE n 1.247 0.0187 1.247 0.0187 -ZBF C8 O1 SINGLE n 1.247 0.0187 1.247 0.0187 -ZBF C3 N1 SINGLE n 1.453 0.0100 1.453 0.0100 -ZBF C3 C9 SINGLE n 1.530 0.0100 1.530 0.0100 -ZBF C2 C3 SINGLE n 1.531 0.0110 1.531 0.0110 -ZBF C18 C17 DOUBLE y 1.379 0.0100 1.379 0.0100 -ZBF C19 C18 SINGLE y 1.387 0.0100 1.387 0.0100 -ZBF C9 O6 DOUBLE n 1.229 0.0102 1.229 0.0102 -ZBF C17 C14 SINGLE y 1.393 0.0100 1.393 0.0100 -ZBF C12 C19 DOUBLE y 1.393 0.0108 1.393 0.0108 -ZBF C1 C2 SINGLE n 1.522 0.0131 1.522 0.0131 -ZBF C C1 SINGLE n 1.511 0.0141 1.511 0.0141 -ZBF C14 C15 SINGLE n 1.444 0.0100 1.444 0.0100 -ZBF C14 C13 DOUBLE y 1.399 0.0100 1.399 0.0100 -ZBF C12 C13 SINGLE y 1.391 0.0105 1.391 0.0105 -ZBF N C12 SINGLE n 1.424 0.0100 1.424 0.0100 -ZBF C N SINGLE n 1.354 0.0176 1.354 0.0176 -ZBF O7 C DOUBLE n 1.223 0.0143 1.223 0.0143 -ZBF C15 C16 TRIPLE n 1.177 0.0147 1.177 0.0147 -ZBF N O SINGLE n 1.362 0.0200 1.362 0.0200 -ZBF C19 H1 SINGLE n 1.082 0.0130 0.943 0.0178 -ZBF C18 H2 SINGLE n 1.082 0.0130 0.937 0.0100 -ZBF C17 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -ZBF C16 H4 SINGLE n 1.048 0.0100 0.940 0.0200 -ZBF C13 H5 SINGLE n 1.082 0.0130 0.943 0.0189 -ZBF O H6 SINGLE n 0.970 0.0120 0.856 0.0200 -ZBF C1 H7 SINGLE n 1.089 0.0100 0.981 0.0185 -ZBF C1 H8 SINGLE n 1.089 0.0100 0.981 0.0185 -ZBF C2 H9 SINGLE n 1.089 0.0100 0.980 0.0178 -ZBF C2 H10 SINGLE n 1.089 0.0100 0.980 0.0178 -ZBF C3 H11 SINGLE n 1.089 0.0100 0.991 0.0200 -ZBF N3 H12 SINGLE n 1.016 0.0100 0.873 0.0200 -ZBF C10 H13 SINGLE n 1.089 0.0100 0.977 0.0124 -ZBF C10 H14 SINGLE n 1.089 0.0100 0.977 0.0124 -ZBF N1 H16 SINGLE n 1.016 0.0100 0.873 0.0200 -ZBF C5 H17 SINGLE n 1.089 0.0100 0.981 0.0185 -ZBF C5 H18 SINGLE n 1.089 0.0100 0.981 0.0185 -ZBF C6 H19 SINGLE n 1.089 0.0100 0.980 0.0178 -ZBF C6 H20 SINGLE n 1.089 0.0100 0.980 0.0178 -ZBF C7 H21 SINGLE n 1.089 0.0100 0.985 0.0200 -ZBF N2 H22 SINGLE n 1.036 0.0160 0.911 0.0200 -ZBF N2 H23 SINGLE n 1.036 0.0160 0.911 0.0200 -ZBF N2 H24 SINGLE n 1.036 0.0160 0.911 0.0200 +ZBF C7 N2 SINGLE n 1.487 0.0100 1.487 0.0100 +ZBF C6 C7 SINGLE n 1.529 0.0100 1.529 0.0100 +ZBF C5 C6 SINGLE n 1.525 0.0100 1.525 0.0100 +ZBF C4 O3 DOUBLE n 1.234 0.0183 1.234 0.0183 +ZBF C11 O5 DOUBLE n 1.251 0.0149 1.251 0.0149 +ZBF C7 C8 SINGLE n 1.538 0.0113 1.538 0.0113 +ZBF C11 O4 SINGLE n 1.251 0.0149 1.251 0.0149 +ZBF C10 C11 SINGLE n 1.521 0.0112 1.521 0.0112 +ZBF C4 C5 SINGLE n 1.510 0.0100 1.510 0.0100 +ZBF N1 C4 SINGLE n 1.343 0.0101 1.343 0.0101 +ZBF N3 C10 SINGLE n 1.459 0.0116 1.459 0.0116 +ZBF C9 N3 SINGLE n 1.328 0.0141 1.328 0.0141 +ZBF C8 O2 DOUBLE n 1.251 0.0183 1.251 0.0183 +ZBF C8 O1 SINGLE n 1.251 0.0183 1.251 0.0183 +ZBF C3 N1 SINGLE n 1.451 0.0100 1.451 0.0100 +ZBF C3 C9 SINGLE n 1.529 0.0100 1.529 0.0100 +ZBF C2 C3 SINGLE n 1.531 0.0129 1.531 0.0129 +ZBF C18 C17 DOUBLE y 1.381 0.0100 1.381 0.0100 +ZBF C19 C18 SINGLE y 1.385 0.0100 1.385 0.0100 +ZBF C9 O6 DOUBLE n 1.235 0.0159 1.235 0.0159 +ZBF C17 C14 SINGLE y 1.396 0.0100 1.396 0.0100 +ZBF C12 C19 DOUBLE y 1.395 0.0100 1.395 0.0100 +ZBF C1 C2 SINGLE n 1.527 0.0139 1.527 0.0139 +ZBF C C1 SINGLE n 1.503 0.0116 1.503 0.0116 +ZBF C14 C15 SINGLE n 1.439 0.0100 1.439 0.0100 +ZBF C14 C13 DOUBLE y 1.398 0.0100 1.398 0.0100 +ZBF C12 C13 SINGLE y 1.395 0.0158 1.395 0.0158 +ZBF N C12 SINGLE n 1.433 0.0143 1.433 0.0143 +ZBF C N SINGLE n 1.364 0.0200 1.364 0.0200 +ZBF O7 C DOUBLE n 1.222 0.0100 1.222 0.0100 +ZBF C15 C16 TRIPLE n 1.175 0.0200 1.175 0.0200 +ZBF N O SINGLE n 1.405 0.0126 1.405 0.0126 +ZBF C19 H1 SINGLE n 1.085 0.0150 0.942 0.0189 +ZBF C18 H2 SINGLE n 1.085 0.0150 0.944 0.0135 +ZBF C17 H3 SINGLE n 1.085 0.0150 0.943 0.0163 +ZBF C16 H4 SINGLE n 1.044 0.0220 0.943 0.0200 +ZBF C13 H5 SINGLE n 1.085 0.0150 0.943 0.0181 +ZBF O H6 SINGLE n 0.972 0.0180 0.852 0.0200 +ZBF C1 H7 SINGLE n 1.092 0.0100 0.981 0.0172 +ZBF C1 H8 SINGLE n 1.092 0.0100 0.981 0.0172 +ZBF C2 H9 SINGLE n 1.092 0.0100 0.984 0.0168 +ZBF C2 H10 SINGLE n 1.092 0.0100 0.984 0.0168 +ZBF C3 H11 SINGLE n 1.092 0.0100 0.995 0.0153 +ZBF N3 H12 SINGLE n 1.013 0.0120 0.885 0.0200 +ZBF C10 H13 SINGLE n 1.092 0.0100 0.980 0.0200 +ZBF C10 H14 SINGLE n 1.092 0.0100 0.980 0.0200 +ZBF N1 H16 SINGLE n 1.013 0.0120 0.872 0.0200 +ZBF C5 H17 SINGLE n 1.092 0.0100 0.981 0.0172 +ZBF C5 H18 SINGLE n 1.092 0.0100 0.981 0.0172 +ZBF C6 H19 SINGLE n 1.092 0.0100 0.980 0.0168 +ZBF C6 H20 SINGLE n 1.092 0.0100 0.980 0.0168 +ZBF C7 H21 SINGLE n 1.092 0.0100 0.991 0.0200 +ZBF N2 H22 SINGLE n 1.018 0.0520 0.902 0.0102 +ZBF N2 H23 SINGLE n 1.018 0.0520 0.902 0.0102 +ZBF N2 H24 SINGLE n 1.018 0.0520 0.902 0.0102 loop_ _chem_comp_angle.comp_id @@ -148,99 +209,99 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ZBF C1 C N 117.176 1.98 -ZBF C1 C O7 123.255 1.50 -ZBF N C O7 119.570 1.60 -ZBF C12 N C 122.406 3.00 -ZBF C12 N O 117.975 3.00 -ZBF C N O 119.619 2.14 -ZBF C19 C12 C13 120.336 2.01 -ZBF C19 C12 N 119.832 1.50 -ZBF C13 C12 N 119.832 1.50 -ZBF C18 C19 C12 119.285 1.50 -ZBF C18 C19 H1 120.379 1.50 -ZBF C12 C19 H1 120.336 1.50 -ZBF C17 C18 C19 120.548 1.50 -ZBF C17 C18 H2 119.822 1.50 -ZBF C19 C18 H2 119.630 1.50 -ZBF C18 C17 C14 120.229 1.50 -ZBF C18 C17 H3 119.857 1.50 -ZBF C14 C17 H3 119.914 1.50 -ZBF C17 C14 C15 120.874 1.50 -ZBF C17 C14 C13 119.500 1.50 -ZBF C15 C14 C13 119.626 1.50 -ZBF C14 C15 C16 178.059 1.50 -ZBF C15 C16 H4 178.126 3.00 -ZBF C14 C13 C12 120.102 1.50 -ZBF C14 C13 H5 120.116 1.50 -ZBF C12 C13 H5 119.782 1.50 -ZBF N O H6 106.835 3.00 -ZBF C2 C1 C 113.485 1.67 -ZBF C2 C1 H7 109.204 1.50 -ZBF C2 C1 H8 109.204 1.50 -ZBF C C1 H7 108.894 1.50 -ZBF C C1 H8 108.894 1.50 -ZBF H7 C1 H8 107.846 1.50 -ZBF C3 C2 C1 113.079 1.50 -ZBF C3 C2 H9 108.827 1.50 -ZBF C3 C2 H10 108.827 1.50 -ZBF C1 C2 H9 109.107 1.50 -ZBF C1 C2 H10 109.107 1.50 -ZBF H9 C2 H10 107.844 1.50 -ZBF N1 C3 C9 111.371 2.04 -ZBF N1 C3 C2 111.528 2.08 -ZBF N1 C3 H11 107.954 1.50 -ZBF C9 C3 C2 111.390 2.17 -ZBF C9 C3 H11 107.852 1.50 -ZBF C2 C3 H11 108.242 1.50 -ZBF N3 C9 C3 117.250 1.50 -ZBF N3 C9 O6 122.611 1.50 -ZBF C3 C9 O6 120.139 1.50 -ZBF C10 N3 C9 121.705 1.50 -ZBF C10 N3 H12 119.305 1.57 -ZBF C9 N3 H12 118.990 1.52 -ZBF C11 C10 N3 112.537 1.50 -ZBF C11 C10 H13 108.590 1.50 -ZBF C11 C10 H14 108.590 1.50 -ZBF N3 C10 H13 109.066 1.50 -ZBF N3 C10 H14 109.066 1.50 -ZBF H13 C10 H14 107.999 1.50 -ZBF O5 C11 O4 125.722 1.50 -ZBF O5 C11 C10 117.139 1.80 -ZBF O4 C11 C10 117.139 1.80 -ZBF C4 N1 C3 120.808 1.50 -ZBF C4 N1 H16 119.115 1.50 -ZBF C3 N1 H16 120.076 1.64 -ZBF O3 C4 C5 121.831 1.50 -ZBF O3 C4 N1 122.033 1.50 -ZBF C5 C4 N1 116.136 1.50 -ZBF C6 C5 C4 111.900 2.98 -ZBF C6 C5 H17 109.204 1.50 -ZBF C6 C5 H18 109.204 1.50 -ZBF C4 C5 H17 108.930 1.50 -ZBF C4 C5 H18 108.930 1.50 -ZBF H17 C5 H18 107.846 1.50 -ZBF C7 C6 C5 113.607 1.50 -ZBF C7 C6 H19 108.549 1.50 -ZBF C7 C6 H20 108.549 1.50 -ZBF C5 C6 H19 109.107 1.50 -ZBF C5 C6 H20 109.107 1.50 -ZBF H19 C6 H20 107.844 1.50 -ZBF N2 C7 C6 110.374 1.62 -ZBF N2 C7 C8 109.241 1.50 -ZBF N2 C7 H21 108.487 1.50 -ZBF C6 C7 C8 111.037 2.40 -ZBF C6 C7 H21 108.967 1.50 -ZBF C8 C7 H21 108.824 1.50 -ZBF C7 N2 H22 110.062 1.93 -ZBF C7 N2 H23 110.062 1.93 -ZBF C7 N2 H24 110.062 1.93 -ZBF H22 N2 H23 109.028 2.41 -ZBF H22 N2 H24 109.028 2.41 -ZBF H23 N2 H24 109.028 2.41 -ZBF C7 C8 O2 117.124 1.50 -ZBF C7 C8 O1 117.124 1.50 -ZBF O2 C8 O1 125.752 1.50 +ZBF C1 C N 117.106 3.00 +ZBF C1 C O7 122.926 1.50 +ZBF N C O7 119.969 3.00 +ZBF C12 N C 123.528 3.00 +ZBF C12 N O 116.837 3.00 +ZBF C N O 119.636 3.00 +ZBF C19 C12 C13 120.193 3.00 +ZBF C19 C12 N 119.904 1.97 +ZBF C13 C12 N 119.904 1.97 +ZBF C18 C19 C12 119.329 1.50 +ZBF C18 C19 H1 120.328 1.50 +ZBF C12 C19 H1 120.343 1.50 +ZBF C17 C18 C19 120.642 1.50 +ZBF C17 C18 H2 119.776 1.50 +ZBF C19 C18 H2 119.583 1.50 +ZBF C18 C17 C14 120.157 1.50 +ZBF C18 C17 H3 119.901 1.50 +ZBF C14 C17 H3 119.942 1.50 +ZBF C17 C14 C15 120.623 1.50 +ZBF C17 C14 C13 119.680 1.50 +ZBF C15 C14 C13 119.697 1.50 +ZBF C14 C15 C16 180.000 3.00 +ZBF C15 C16 H4 180.000 3.00 +ZBF C14 C13 C12 119.999 1.50 +ZBF C14 C13 H5 120.206 1.50 +ZBF C12 C13 H5 119.795 1.50 +ZBF N O H6 105.773 3.00 +ZBF C2 C1 C 113.495 2.86 +ZBF C2 C1 H7 109.355 1.50 +ZBF C2 C1 H8 109.355 1.50 +ZBF C C1 H7 108.903 1.50 +ZBF C C1 H8 108.903 1.50 +ZBF H7 C1 H8 107.827 1.56 +ZBF C3 C2 C1 115.708 3.00 +ZBF C3 C2 H9 108.732 1.50 +ZBF C3 C2 H10 108.732 1.50 +ZBF C1 C2 H9 108.907 1.50 +ZBF C1 C2 H10 108.907 1.50 +ZBF H9 C2 H10 107.655 1.50 +ZBF N1 C3 C9 111.523 3.00 +ZBF N1 C3 C2 110.740 2.58 +ZBF N1 C3 H11 107.845 1.50 +ZBF C9 C3 C2 110.499 3.00 +ZBF C9 C3 H11 107.861 1.50 +ZBF C2 C3 H11 108.286 1.50 +ZBF N3 C9 C3 116.969 1.50 +ZBF N3 C9 O6 122.744 1.50 +ZBF C3 C9 O6 120.287 1.57 +ZBF C10 N3 C9 121.897 1.50 +ZBF C10 N3 H12 119.330 1.75 +ZBF C9 N3 H12 118.773 3.00 +ZBF C11 C10 N3 112.202 2.35 +ZBF C11 C10 H13 108.821 1.83 +ZBF C11 C10 H14 108.821 1.83 +ZBF N3 C10 H13 109.134 1.50 +ZBF N3 C10 H14 109.134 1.50 +ZBF H13 C10 H14 107.960 1.50 +ZBF O5 C11 O4 125.695 1.50 +ZBF O5 C11 C10 117.153 3.00 +ZBF O4 C11 C10 117.153 3.00 +ZBF C4 N1 C3 121.552 1.69 +ZBF C4 N1 H16 118.929 1.65 +ZBF C3 N1 H16 119.519 1.59 +ZBF O3 C4 C5 121.720 1.50 +ZBF O3 C4 N1 122.087 1.50 +ZBF C5 C4 N1 116.193 2.30 +ZBF C6 C5 C4 112.194 3.00 +ZBF C6 C5 H17 109.355 1.50 +ZBF C6 C5 H18 109.355 1.50 +ZBF C4 C5 H17 108.933 1.50 +ZBF C4 C5 H18 108.933 1.50 +ZBF H17 C5 H18 107.827 1.56 +ZBF C7 C6 C5 113.998 1.50 +ZBF C7 C6 H19 108.677 1.74 +ZBF C7 C6 H20 108.677 1.74 +ZBF C5 C6 H19 108.907 1.50 +ZBF C5 C6 H20 108.907 1.50 +ZBF H19 C6 H20 107.655 1.50 +ZBF N2 C7 C6 110.440 2.46 +ZBF N2 C7 C8 109.258 1.50 +ZBF N2 C7 H21 108.387 1.58 +ZBF C6 C7 C8 111.059 3.00 +ZBF C6 C7 H21 109.080 2.33 +ZBF C8 C7 H21 108.774 1.79 +ZBF C7 N2 H22 109.990 3.00 +ZBF C7 N2 H23 109.990 3.00 +ZBF C7 N2 H24 109.990 3.00 +ZBF H22 N2 H23 109.032 3.00 +ZBF H22 N2 H24 109.032 3.00 +ZBF H23 N2 H24 109.032 3.00 +ZBF C7 C8 O2 117.148 1.60 +ZBF C7 C8 O1 117.148 1.60 +ZBF O2 C8 O1 125.704 1.50 loop_ _chem_comp_tor.comp_id @@ -252,30 +313,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ZBF sp3_sp3_37 C C1 C2 C3 180.000 10.0 3 -ZBF sp3_sp3_28 C1 C2 C3 N1 180.000 10.0 3 -ZBF sp2_sp3_31 N3 C9 C3 N1 0.000 10.0 6 -ZBF sp2_sp3_25 C4 N1 C3 C9 0.000 10.0 6 -ZBF sp2_sp2_5 C3 C9 N3 C10 180.000 5.0 2 -ZBF sp2_sp3_20 C9 N3 C10 C11 120.000 10.0 6 -ZBF sp2_sp3_8 O5 C11 C10 N3 120.000 10.0 6 -ZBF sp2_sp3_38 N C C1 C2 120.000 10.0 6 -ZBF sp2_sp2_14 C1 C N O 0.000 5.0 2 -ZBF sp2_sp2_3 O3 C4 N1 C3 0.000 5.0 2 -ZBF sp2_sp3_14 O3 C4 C5 C6 120.000 10.0 6 -ZBF sp3_sp3_19 C4 C5 C6 C7 180.000 10.0 3 -ZBF sp3_sp3_10 C5 C6 C7 N2 180.000 10.0 3 -ZBF sp3_sp3_1 C6 C7 N2 H22 180.000 10.0 3 -ZBF sp2_sp3_1 O2 C8 C7 N2 0.000 10.0 6 -ZBF sp2_sp2_9 C19 C12 N C 180.000 5.0 2 -ZBF const_23 N C12 C13 C14 180.000 10.0 2 -ZBF const_sp2_sp2_3 N C12 C19 C18 180.000 5.0 2 -ZBF const_sp2_sp2_5 C17 C18 C19 C12 0.000 5.0 2 -ZBF const_sp2_sp2_9 C14 C17 C18 C19 0.000 5.0 2 -ZBF const_15 C15 C14 C17 C18 180.000 10.0 2 -ZBF const_18 C12 C13 C14 C15 180.000 10.0 2 -ZBF other_tor_1 C16 C15 C14 C17 90.000 10.0 1 -ZBF other_tor_3 C14 C15 C16 H4 180.000 10.0 1 +ZBF sp3_sp3_1 C C1 C2 C3 180.000 10.0 3 +ZBF sp3_sp3_2 C1 C2 C3 N1 180.000 10.0 3 +ZBF sp2_sp3_1 N3 C9 C3 N1 0.000 20.0 6 +ZBF sp2_sp3_2 C4 N1 C3 C9 0.000 20.0 6 +ZBF sp2_sp2_1 C3 C9 N3 C10 180.000 5.0 2 +ZBF sp2_sp3_3 C9 N3 C10 C11 120.000 20.0 6 +ZBF sp2_sp3_4 O5 C11 C10 N3 120.000 20.0 6 +ZBF sp2_sp3_5 N C C1 C2 120.000 20.0 6 +ZBF sp2_sp2_2 C1 C N O 0.000 5.0 2 +ZBF sp2_sp2_3 O3 C4 N1 C3 0.000 5.0 2 +ZBF sp2_sp3_6 O3 C4 C5 C6 120.000 20.0 6 +ZBF sp3_sp3_3 C4 C5 C6 C7 180.000 10.0 3 +ZBF sp3_sp3_4 C5 C6 C7 N2 180.000 10.0 3 +ZBF sp3_sp3_5 C6 C7 N2 H22 180.000 10.0 3 +ZBF sp2_sp3_7 O2 C8 C7 N2 0.000 20.0 6 +ZBF sp2_sp2_4 C19 C12 N C 180.000 5.0 2 +ZBF const_0 N C12 C13 C14 180.000 0.0 1 +ZBF const_1 N C12 C19 C18 180.000 0.0 1 +ZBF const_2 C17 C18 C19 C12 0.000 0.0 1 +ZBF const_3 C14 C17 C18 C19 0.000 0.0 1 +ZBF const_4 C15 C14 C17 C18 180.000 0.0 1 +ZBF const_5 C12 C13 C14 C15 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -338,29 +397,41 @@ ZBF plan-9 C8 0.020 ZBF plan-9 O1 0.020 ZBF plan-9 O2 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ZBF ring-1 C12 YES +ZBF ring-1 C19 YES +ZBF ring-1 C18 YES +ZBF ring-1 C17 YES +ZBF ring-1 C14 YES +ZBF ring-1 C13 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -ZBF SMILES ACDLabs 12.01 O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CCC(=O)N(O)c1cc(C#C)ccc1 -ZBF InChI InChI 1.03 InChI=1S/C20H24N4O8/c1-2-12-4-3-5-13(10-12)24(32)17(26)9-7-15(19(29)22-11-18(27)28)23-16(25)8-6-14(21)20(30)31/h1,3-5,10,14-15,32H,6-9,11,21H2,(H,22,29)(H,23,25)(H,27,28)(H,30,31)/t14-,15-/m0/s1 +ZBF SMILES ACDLabs 12.01 "O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CCC(=O)N(O)c1cc(C#C)ccc1" +ZBF InChI InChI 1.03 "InChI=1S/C20H24N4O8/c1-2-12-4-3-5-13(10-12)24(32)17(26)9-7-15(19(29)22-11-18(27)28)23-16(25)8-6-14(21)20(30)31/h1,3-5,10,14-15,32H,6-9,11,21H2,(H,22,29)(H,23,25)(H,27,28)(H,30,31)/t14-,15-/m0/s1" ZBF InChIKey InChI 1.03 DNHXPPJCZZCCCC-GJZGRUSLSA-N -ZBF SMILES_CANONICAL CACTVS 3.385 N[C@@H](CCC(=O)N[C@@H](CCC(=O)N(O)c1cccc(c1)C#C)C(=O)NCC(O)=O)C(O)=O -ZBF SMILES CACTVS 3.385 N[CH](CCC(=O)N[CH](CCC(=O)N(O)c1cccc(c1)C#C)C(=O)NCC(O)=O)C(O)=O -ZBF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C#Cc1cccc(c1)N(C(=O)CC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O -ZBF SMILES "OpenEye OEToolkits" 1.7.6 C#Cc1cccc(c1)N(C(=O)CCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O +ZBF SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCC(=O)N[C@@H](CCC(=O)N(O)c1cccc(c1)C#C)C(=O)NCC(O)=O)C(O)=O" +ZBF SMILES CACTVS 3.385 "N[CH](CCC(=O)N[CH](CCC(=O)N(O)c1cccc(c1)C#C)C(=O)NCC(O)=O)C(O)=O" +ZBF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C#Cc1cccc(c1)N(C(=O)CC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O" +ZBF SMILES "OpenEye OEToolkits" 1.7.6 "C#Cc1cccc(c1)N(C(=O)CCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ZBF acedrg 243 "dictionary generator" -ZBF acedrg_database 11 "data source" -ZBF rdkit 2017.03.2 "Chemoinformatics tool" -ZBF refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZBF acedrg 326 "dictionary generator" +ZBF acedrg_database 12 "data source" +ZBF rdkit 2023.03.3 "Chemoinformatics tool" +ZBF servalcat 0.4.120 'optimization tool' loop_ _chem_comp_alias.comp_id diff --git a/z/ZDG.cif b/z/ZDG.cif index 2b1e16192..3e7e3d028 100644 --- a/z/ZDG.cif +++ b/z/ZDG.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,156 +7,225 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ZDG ZDG "4-[4-[2-(2,4-dichlorophenyl)-4-methyl-5-(piperidin-1-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate" NON-POLYMER 62 37 . -# +ZDG ZDG "4-[4-[2-(2,4-dichlorophenyl)-4-methyl-5-(piperidin-1-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl nitrate" NON-POLYMER 62 37 . + data_comp_ZDG -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ZDG CAE C CH2 0 8.186 -1.235 -0.161 -ZDG CAD C CH2 0 7.369 -2.196 0.648 -ZDG CAA C CSP 0 5.934 -1.913 0.508 -ZDG CAB C CSP 0 4.760 -1.743 0.411 -ZDG CAC C CR6 0 3.336 -1.534 0.379 -ZDG CAN C CR16 0 2.747 -0.738 -0.610 -ZDG CAM C CR16 0 1.373 -0.542 -0.635 -ZDG CAJ C CR16 0 2.509 -2.124 1.342 -ZDG CAK C CR16 0 1.139 -1.922 1.312 -ZDG CAL C CR6 0 0.548 -1.131 0.325 -ZDG CAO C CR5 0 -0.913 -0.931 0.323 -ZDG CAS C CR5 0 -1.943 -1.869 0.305 -ZDG CBB C CH3 0 -1.738 -3.355 0.235 -ZDG NAP N NR5 0 -1.527 0.291 0.388 -ZDG CAT C CR6 0 -0.958 1.607 0.450 -ZDG CAY C CR6 0 -1.228 2.568 -0.522 -ZDG CLA CL CL 0 -2.268 2.231 -1.859 -ZDG CAX C CR16 0 -0.661 3.831 -0.437 -ZDG CAW C CR6 0 0.178 4.117 0.627 -ZDG CLB CL CL 0 0.892 5.698 0.742 -ZDG CAV C CR16 0 0.454 3.173 1.594 -ZDG CAU C CR16 0 -0.118 1.914 1.503 -ZDG NAQ N NRD5 0 -2.880 0.163 0.413 -ZDG CAR C CR5 0 -3.133 -1.149 0.345 -ZDG CBC C C 0 -4.515 -1.687 0.349 -ZDG OBE O O 0 -4.761 -2.802 0.824 -ZDG NBD N NH1 0 -5.483 -0.867 -0.175 -ZDG NBF N NT 0 -6.847 -1.258 -0.189 -ZDG CBG C CH2 0 -7.583 -0.597 0.868 -ZDG CBH C CH2 0 -8.988 -1.175 0.938 -ZDG CBI C CH2 0 -9.709 -1.067 -0.391 -ZDG CBJ C CH2 0 -8.843 -1.606 -1.513 -ZDG CBK C CH2 0 -7.445 -1.008 -1.483 -ZDG O1 O O2 0 9.554 -1.674 -0.339 -ZDG N1 N N 1 10.425 -0.604 -0.663 -ZDG O2 O O 0 10.218 -0.045 -1.748 -ZDG O3 O OC -1 11.292 -0.378 0.187 -ZDG H1 H H 0 8.189 -0.360 0.284 -ZDG H2 H H 0 7.776 -1.124 -1.046 -ZDG H4 H H 0 7.627 -2.125 1.595 -ZDG H5 H H 0 7.554 -3.114 0.347 -ZDG H6 H H 0 3.285 -0.333 -1.266 -ZDG H7 H H 0 0.982 0.011 -1.323 -ZDG H8 H H 0 2.885 -2.662 2.016 -ZDG H9 H H 0 0.582 -2.336 1.983 -ZDG H10 H H 0 -2.492 -3.767 -0.217 -ZDG H11 H H 0 -1.665 -3.716 1.133 -ZDG H12 H H 0 -0.925 -3.550 -0.258 -ZDG H13 H H 0 -0.844 4.482 -1.093 -ZDG H14 H H 0 1.024 3.381 2.310 -ZDG H15 H H 0 0.064 1.271 2.149 -ZDG H16 H H 0 -5.254 -0.086 -0.504 -ZDG H17 H H 0 -7.125 -0.733 1.724 -ZDG H18 H H 0 -7.628 0.366 0.691 -ZDG H19 H H 0 -9.501 -0.696 1.626 -ZDG H20 H H 0 -8.936 -2.120 1.204 -ZDG H21 H H 0 -9.930 -0.128 -0.569 -ZDG H22 H H 0 -10.548 -1.574 -0.352 -ZDG H23 H H 0 -9.264 -1.401 -2.377 -ZDG H24 H H 0 -8.777 -2.584 -1.432 -ZDG H25 H H 0 -6.895 -1.414 -2.185 -ZDG H26 H H 0 -7.492 -0.042 -1.648 +ZDG CAE C1 C CH2 0 8.281 -1.074 0.202 +ZDG CAD C2 C CH2 0 7.413 -2.212 0.667 +ZDG CAA C3 C CSP 0 5.978 -1.911 0.601 +ZDG CAB C4 C CSP 0 4.805 -1.702 0.547 +ZDG CAC C5 C CR6 0 3.373 -1.510 0.484 +ZDG CAN C6 C CR16 0 2.803 -0.650 -0.451 +ZDG CAM C7 C CR16 0 1.433 -0.468 -0.497 +ZDG CAJ C8 C CR16 0 2.531 -2.196 1.353 +ZDG CAK C9 C CR16 0 1.163 -2.010 1.301 +ZDG CAL C10 C CR6 0 0.578 -1.188 0.339 +ZDG CAO C11 C CR5 0 -0.892 -0.977 0.315 +ZDG CAS C12 C CR5 0 -1.894 -1.919 0.149 +ZDG CBB C13 C CH3 0 -1.736 -3.414 0.077 +ZDG NAP N1 N NH0 0 -1.519 0.256 0.276 +ZDG CAT C14 C CR6 0 -0.991 1.596 0.379 +ZDG CAY C15 C CR6 0 -1.355 2.603 -0.513 +ZDG CLA CL1 CL CL 0 -2.518 2.336 -1.762 +ZDG CAX C16 C CR16 0 -0.811 3.872 -0.409 +ZDG CAW C17 C CR6 0 0.124 4.122 0.576 +ZDG CLB CL2 CL CL 0 0.811 5.713 0.708 +ZDG CAV C18 C CR16 0 0.517 3.137 1.449 +ZDG CAU C19 C CR16 0 -0.025 1.874 1.327 +ZDG NAQ N2 N N20 0 -2.865 0.137 0.146 +ZDG CAR C20 C CR5 0 -3.092 -1.177 0.088 +ZDG CBC C21 C C 0 -4.486 -1.666 -0.040 +ZDG OBE O1 O O 0 -4.762 -2.867 -0.083 +ZDG NBD N3 N NH1 0 -5.460 -0.739 -0.091 +ZDG NBF N4 N N30 0 -6.826 -1.123 -0.143 +ZDG CBG C22 C CH2 0 -7.571 -0.566 0.986 +ZDG CBH C23 C CH2 0 -9.002 -1.088 0.970 +ZDG CBI C24 C CH2 0 -9.677 -0.881 -0.391 +ZDG CBJ C25 C CH2 0 -8.810 -1.416 -1.537 +ZDG CBK C26 C CH2 0 -7.385 -0.884 -1.473 +ZDG O1 O2 O O2 0 9.469 -1.529 -0.493 +ZDG N1 N5 N NH0 1 10.453 -0.539 -0.701 +ZDG O2 O3 O O 0 10.355 0.081 -1.724 +ZDG O3 O4 O OC -1 11.284 -0.449 0.160 +ZDG H1 H1 H H 0 8.550 -0.550 0.987 +ZDG H2 H2 H H 0 7.768 -0.486 -0.394 +ZDG H4 H4 H H 0 7.602 -2.998 0.115 +ZDG H5 H5 H H 0 7.653 -2.431 1.590 +ZDG H6 H6 H H 0 3.356 -0.177 -1.051 +ZDG H7 H7 H H 0 1.060 0.117 -1.154 +ZDG H8 H8 H H 0 2.897 -2.784 1.993 +ZDG H9 H9 H H 0 0.602 -2.499 1.901 +ZDG H10 H10 H H 0 -2.418 -3.839 0.620 +ZDG H11 H11 H H 0 -0.863 -3.675 0.404 +ZDG H12 H12 H H 0 -1.832 -3.704 -0.845 +ZDG H13 H13 H H 0 -1.075 4.552 -1.003 +ZDG H14 H14 H H 0 1.154 3.318 2.116 +ZDG H15 H15 H H 0 0.229 1.207 1.927 +ZDG H16 H16 H H 0 -5.233 0.113 -0.101 +ZDG H17 H17 H H 0 -7.575 0.417 0.934 +ZDG H18 H18 H H 0 -7.135 -0.826 1.829 +ZDG H19 H19 H H 0 -9.525 -0.622 1.666 +ZDG H20 H20 H H 0 -8.999 -2.050 1.190 +ZDG H21 H21 H H 0 -10.541 -1.340 -0.397 +ZDG H22 H22 H H 0 -9.845 0.074 -0.529 +ZDG H23 H23 H H 0 -8.790 -2.403 -1.498 +ZDG H24 H24 H H 0 -9.214 -1.157 -2.400 +ZDG H25 H25 H H 0 -6.833 -1.338 -2.150 +ZDG H26 H26 H H 0 -7.379 0.080 -1.672 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZDG CAE C(CCHH)(ON)(H)2 +ZDG CAD C(CHHO)(CC)(H)2 +ZDG CAA C(CC[6a])(CCHH) +ZDG CAB C(C[6a]C[6a]2)(CC) +ZDG CAC C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +ZDG CAN C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +ZDG CAM C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +ZDG CAJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +ZDG CAK C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,1|N<3>,2|C<3>} +ZDG CAL C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|C<4>,1|N<2>,2|H<1>,3|C<3>} +ZDG CAO C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){2|H<1>,5|C<3>} +ZDG CAS C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3){3|C<3>} +ZDG CBB C(C[5a]C[5a]2)(H)3 +ZDG NAP N[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]){1|Cl<1>,1|C<4>,1|H<1>,5|C<3>} +ZDG CAT C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]Cl)(C[6a]C[6a]H){2|H<1>,4|C<3>} +ZDG CAY C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(Cl){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>} +ZDG CLA Cl(C[6a]C[6a]2) +ZDG CAX C[6a](C[6a]C[6a]Cl)2(H){1|C<3>,1|H<1>,1|N<3>} +ZDG CAW C[6a](C[6a]C[6a]H)2(Cl){1|Cl<1>,1|C<3>,1|H<1>} +ZDG CLB Cl(C[6a]C[6a]2) +ZDG CAV C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +ZDG CAU C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){2|Cl<1>,1|N<2>,2|C<3>} +ZDG NAQ N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,3|C<3>} +ZDG CAR C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO){2|C<3>} +ZDG CBC C(C[5a]C[5a]N[5a])(NN[6]H)(O) +ZDG OBE O(CC[5a]N) +ZDG NBD N(N[6]C[6]2)(CC[5a]O)(H) +ZDG NBF N[6](C[6]C[6]HH)2(NCH){1|C<4>,4|H<1>} +ZDG CBG C[6](C[6]C[6]HH)(N[6]C[6]N)(H)2{1|C<4>,4|H<1>} +ZDG CBH C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,1|N<3>,2|H<1>} +ZDG CBI C[6](C[6]C[6]HH)2(H)2{1|N<3>,4|H<1>} +ZDG CBJ C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,1|N<3>,2|H<1>} +ZDG CBK C[6](C[6]C[6]HH)(N[6]C[6]N)(H)2{1|C<4>,4|H<1>} +ZDG O1 O(CCHH)(NOO) +ZDG N1 N(OC)(O)2 +ZDG O2 O(NOO) +ZDG O3 O(NOO) +ZDG H1 H(CCHO) +ZDG H2 H(CCHO) +ZDG H4 H(CCCH) +ZDG H5 H(CCCH) +ZDG H6 H(C[6a]C[6a]2) +ZDG H7 H(C[6a]C[6a]2) +ZDG H8 H(C[6a]C[6a]2) +ZDG H9 H(C[6a]C[6a]2) +ZDG H10 H(CC[5a]HH) +ZDG H11 H(CC[5a]HH) +ZDG H12 H(CC[5a]HH) +ZDG H13 H(C[6a]C[6a]2) +ZDG H14 H(C[6a]C[6a]2) +ZDG H15 H(C[6a]C[6a]2) +ZDG H16 H(NN[6]C) +ZDG H17 H(C[6]C[6]N[6]H) +ZDG H18 H(C[6]C[6]N[6]H) +ZDG H19 H(C[6]C[6]2H) +ZDG H20 H(C[6]C[6]2H) +ZDG H21 H(C[6]C[6]2H) +ZDG H22 H(C[6]C[6]2H) +ZDG H23 H(C[6]C[6]2H) +ZDG H24 H(C[6]C[6]2H) +ZDG H25 H(C[6]C[6]N[6]H) +ZDG H26 H(C[6]C[6]N[6]H) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ZDG CAW CLB SINGLE n 1.738 0.0100 1.738 0.0100 -ZDG CAW CAV DOUBLE y 1.377 0.0109 1.377 0.0109 -ZDG CAX CAW SINGLE y 1.383 0.0100 1.383 0.0100 -ZDG CAV CAU SINGLE y 1.382 0.0100 1.382 0.0100 -ZDG CAY CAX DOUBLE y 1.383 0.0100 1.383 0.0100 -ZDG CAT CAU DOUBLE y 1.377 0.0100 1.377 0.0100 -ZDG CAT CAY SINGLE y 1.385 0.0100 1.385 0.0100 -ZDG CAY CLA SINGLE n 1.726 0.0100 1.726 0.0100 -ZDG NAP CAT SINGLE n 1.432 0.0100 1.432 0.0100 -ZDG CAD CAA SINGLE n 1.468 0.0104 1.468 0.0104 -ZDG CAE CAD SINGLE n 1.497 0.0154 1.497 0.0154 -ZDG CAA CAB TRIPLE n 1.190 0.0100 1.190 0.0100 -ZDG CAN CAM SINGLE y 1.383 0.0100 1.383 0.0100 -ZDG CAC CAN DOUBLE y 1.396 0.0100 1.396 0.0100 -ZDG NAP NAQ SINGLE y 1.358 0.0100 1.358 0.0100 -ZDG CAO NAP SINGLE y 1.369 0.0100 1.369 0.0100 -ZDG CAB CAC SINGLE n 1.440 0.0134 1.440 0.0134 -ZDG CAM CAL DOUBLE y 1.392 0.0100 1.392 0.0100 -ZDG CAC CAJ SINGLE y 1.396 0.0100 1.396 0.0100 -ZDG NAQ CAR DOUBLE y 1.334 0.0100 1.334 0.0100 -ZDG CAL CAO SINGLE n 1.472 0.0100 1.472 0.0100 -ZDG CAK CAL SINGLE y 1.392 0.0100 1.392 0.0100 -ZDG CAJ CAK DOUBLE y 1.383 0.0100 1.383 0.0100 -ZDG CAO CAS DOUBLE y 1.399 0.0200 1.399 0.0200 -ZDG CAS CAR SINGLE y 1.380 0.0200 1.380 0.0200 -ZDG CAR CBC SINGLE n 1.474 0.0158 1.474 0.0158 -ZDG CAS CBB SINGLE n 1.500 0.0100 1.500 0.0100 -ZDG CBC NBD SINGLE n 1.359 0.0200 1.359 0.0200 -ZDG NBD NBF SINGLE n 1.417 0.0100 1.417 0.0100 -ZDG NBF CBK SINGLE n 1.440 0.0165 1.440 0.0165 -ZDG CBJ CBK SINGLE n 1.519 0.0100 1.519 0.0100 -ZDG CBC OBE DOUBLE n 1.235 0.0149 1.235 0.0149 -ZDG NBF CBG SINGLE n 1.440 0.0165 1.440 0.0165 -ZDG CBG CBH SINGLE n 1.519 0.0100 1.519 0.0100 -ZDG CBI CBJ SINGLE n 1.507 0.0200 1.507 0.0200 -ZDG CBH CBI SINGLE n 1.507 0.0200 1.507 0.0200 -ZDG CAE O1 SINGLE n 1.446 0.0100 1.446 0.0100 -ZDG O1 N1 SINGLE n 1.412 0.0182 1.412 0.0182 -ZDG N1 O2 DOUBLE n 1.235 0.0200 1.235 0.0200 -ZDG N1 O3 SINGLE n 1.235 0.0200 1.235 0.0200 -ZDG CAE H1 SINGLE n 1.089 0.0100 0.981 0.0167 -ZDG CAE H2 SINGLE n 1.089 0.0100 0.981 0.0167 -ZDG CAD H4 SINGLE n 1.089 0.0100 0.984 0.0100 -ZDG CAD H5 SINGLE n 1.089 0.0100 0.984 0.0100 -ZDG CAN H6 SINGLE n 1.082 0.0130 0.941 0.0168 -ZDG CAM H7 SINGLE n 1.082 0.0130 0.966 0.0200 -ZDG CAJ H8 SINGLE n 1.082 0.0130 0.941 0.0168 -ZDG CAK H9 SINGLE n 1.082 0.0130 0.966 0.0200 -ZDG CBB H10 SINGLE n 1.089 0.0100 0.971 0.0172 -ZDG CBB H11 SINGLE n 1.089 0.0100 0.971 0.0172 -ZDG CBB H12 SINGLE n 1.089 0.0100 0.971 0.0172 -ZDG CAX H13 SINGLE n 1.082 0.0130 0.942 0.0114 -ZDG CAV H14 SINGLE n 1.082 0.0130 0.939 0.0138 -ZDG CAU H15 SINGLE n 1.082 0.0130 0.929 0.0100 -ZDG NBD H16 SINGLE n 1.016 0.0100 0.876 0.0200 -ZDG CBG H17 SINGLE n 1.089 0.0100 0.980 0.0172 -ZDG CBG H18 SINGLE n 1.089 0.0100 0.980 0.0172 -ZDG CBH H19 SINGLE n 1.089 0.0100 0.983 0.0132 -ZDG CBH H20 SINGLE n 1.089 0.0100 0.983 0.0132 -ZDG CBI H21 SINGLE n 1.089 0.0100 0.981 0.0121 -ZDG CBI H22 SINGLE n 1.089 0.0100 0.981 0.0121 -ZDG CBJ H23 SINGLE n 1.089 0.0100 0.983 0.0132 -ZDG CBJ H24 SINGLE n 1.089 0.0100 0.983 0.0132 -ZDG CBK H25 SINGLE n 1.089 0.0100 0.980 0.0172 -ZDG CBK H26 SINGLE n 1.089 0.0100 0.980 0.0172 +ZDG CAW CLB SINGLE n 1.738 0.0100 1.738 0.0100 +ZDG CAW CAV DOUBLE y 1.377 0.0105 1.377 0.0105 +ZDG CAX CAW SINGLE y 1.383 0.0111 1.383 0.0111 +ZDG CAV CAU SINGLE y 1.381 0.0100 1.381 0.0100 +ZDG CAY CAX DOUBLE y 1.383 0.0100 1.383 0.0100 +ZDG CAT CAU DOUBLE y 1.377 0.0100 1.377 0.0100 +ZDG CAT CAY SINGLE y 1.383 0.0124 1.383 0.0124 +ZDG CAY CLA SINGLE n 1.726 0.0100 1.726 0.0100 +ZDG NAP CAT SINGLE n 1.433 0.0100 1.433 0.0100 +ZDG CAD CAA SINGLE n 1.467 0.0100 1.467 0.0100 +ZDG CAE CAD SINGLE n 1.501 0.0200 1.501 0.0200 +ZDG CAA CAB TRIPLE n 1.193 0.0100 1.193 0.0100 +ZDG CAN CAM SINGLE y 1.382 0.0100 1.382 0.0100 +ZDG CAC CAN DOUBLE y 1.393 0.0121 1.393 0.0121 +ZDG NAP NAQ SINGLE y 1.357 0.0100 1.357 0.0100 +ZDG CAO NAP SINGLE y 1.371 0.0100 1.371 0.0100 +ZDG CAB CAC SINGLE n 1.446 0.0100 1.446 0.0100 +ZDG CAM CAL DOUBLE y 1.392 0.0100 1.392 0.0100 +ZDG CAC CAJ SINGLE y 1.393 0.0121 1.393 0.0121 +ZDG NAQ CAR DOUBLE y 1.337 0.0100 1.337 0.0100 +ZDG CAL CAO SINGLE n 1.476 0.0100 1.476 0.0100 +ZDG CAK CAL SINGLE y 1.392 0.0100 1.392 0.0100 +ZDG CAJ CAK DOUBLE y 1.382 0.0100 1.382 0.0100 +ZDG CAO CAS DOUBLE y 1.377 0.0100 1.377 0.0100 +ZDG CAS CAR SINGLE y 1.408 0.0100 1.408 0.0100 +ZDG CAR CBC SINGLE n 1.475 0.0100 1.475 0.0100 +ZDG CAS CBB SINGLE n 1.500 0.0100 1.500 0.0100 +ZDG CBC NBD SINGLE n 1.336 0.0140 1.336 0.0140 +ZDG NBD NBF SINGLE n 1.415 0.0100 1.415 0.0100 +ZDG NBF CBK SINGLE n 1.440 0.0165 1.440 0.0165 +ZDG CBJ CBK SINGLE n 1.518 0.0100 1.518 0.0100 +ZDG CBC OBE DOUBLE n 1.232 0.0107 1.232 0.0107 +ZDG NBF CBG SINGLE n 1.440 0.0165 1.440 0.0165 +ZDG CBG CBH SINGLE n 1.518 0.0100 1.518 0.0100 +ZDG CBI CBJ SINGLE n 1.513 0.0182 1.513 0.0182 +ZDG CBH CBI SINGLE n 1.513 0.0182 1.513 0.0182 +ZDG CAE O1 SINGLE n 1.448 0.0100 1.448 0.0100 +ZDG O1 N1 SINGLE n 1.403 0.0192 1.403 0.0192 +ZDG N1 O2 DOUBLE n 1.198 0.0162 1.198 0.0162 +ZDG N1 O3 SINGLE n 1.198 0.0162 1.198 0.0162 +ZDG CAE H1 SINGLE n 1.092 0.0100 0.981 0.0174 +ZDG CAE H2 SINGLE n 1.092 0.0100 0.981 0.0174 +ZDG CAD H4 SINGLE n 1.092 0.0100 0.979 0.0200 +ZDG CAD H5 SINGLE n 1.092 0.0100 0.979 0.0200 +ZDG CAN H6 SINGLE n 1.085 0.0150 0.943 0.0163 +ZDG CAM H7 SINGLE n 1.085 0.0150 0.956 0.0200 +ZDG CAJ H8 SINGLE n 1.085 0.0150 0.943 0.0163 +ZDG CAK H9 SINGLE n 1.085 0.0150 0.956 0.0200 +ZDG CBB H10 SINGLE n 1.092 0.0100 0.971 0.0135 +ZDG CBB H11 SINGLE n 1.092 0.0100 0.971 0.0135 +ZDG CBB H12 SINGLE n 1.092 0.0100 0.971 0.0135 +ZDG CAX H13 SINGLE n 1.085 0.0150 0.941 0.0123 +ZDG CAV H14 SINGLE n 1.085 0.0150 0.939 0.0138 +ZDG CAU H15 SINGLE n 1.085 0.0150 0.933 0.0100 +ZDG NBD H16 SINGLE n 1.013 0.0120 0.876 0.0200 +ZDG CBG H17 SINGLE n 1.092 0.0100 0.984 0.0134 +ZDG CBG H18 SINGLE n 1.092 0.0100 0.984 0.0134 +ZDG CBH H19 SINGLE n 1.092 0.0100 0.987 0.0100 +ZDG CBH H20 SINGLE n 1.092 0.0100 0.987 0.0100 +ZDG CBI H21 SINGLE n 1.092 0.0100 0.979 0.0131 +ZDG CBI H22 SINGLE n 1.092 0.0100 0.979 0.0131 +ZDG CBJ H23 SINGLE n 1.092 0.0100 0.987 0.0100 +ZDG CBJ H24 SINGLE n 1.092 0.0100 0.987 0.0100 +ZDG CBK H25 SINGLE n 1.092 0.0100 0.984 0.0134 +ZDG CBK H26 SINGLE n 1.092 0.0100 0.984 0.0134 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -165,118 +233,119 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ZDG CAD CAE O1 113.096 1.64 -ZDG CAD CAE H1 109.574 1.50 -ZDG CAD CAE H2 109.574 1.50 -ZDG O1 CAE H1 109.064 1.50 -ZDG O1 CAE H2 109.064 1.50 -ZDG H1 CAE H2 108.308 1.50 -ZDG CAA CAD CAE 110.326 2.62 -ZDG CAA CAD H4 108.676 3.00 -ZDG CAA CAD H5 108.676 3.00 -ZDG CAE CAD H4 109.071 1.50 -ZDG CAE CAD H5 109.071 1.50 -ZDG H4 CAD H5 107.947 1.50 -ZDG CAD CAA CAB 176.729 1.94 -ZDG CAA CAB CAC 177.148 2.11 -ZDG CAN CAC CAB 120.699 1.50 -ZDG CAN CAC CAJ 118.601 1.50 -ZDG CAB CAC CAJ 120.699 1.50 -ZDG CAM CAN CAC 120.565 1.50 -ZDG CAM CAN H6 119.574 1.50 -ZDG CAC CAN H6 119.861 1.50 -ZDG CAN CAM CAL 120.901 1.50 -ZDG CAN CAM H7 119.632 1.50 -ZDG CAL CAM H7 119.468 1.50 -ZDG CAC CAJ CAK 120.565 1.50 -ZDG CAC CAJ H8 119.861 1.50 -ZDG CAK CAJ H8 119.574 1.50 -ZDG CAL CAK CAJ 120.901 1.50 -ZDG CAL CAK H9 119.468 1.50 -ZDG CAJ CAK H9 119.632 1.50 -ZDG CAM CAL CAO 120.766 1.50 -ZDG CAM CAL CAK 118.469 1.50 -ZDG CAO CAL CAK 120.766 1.50 -ZDG NAP CAO CAL 123.050 1.50 -ZDG NAP CAO CAS 106.729 1.50 -ZDG CAL CAO CAS 130.221 1.50 -ZDG CAO CAS CAR 106.349 1.50 -ZDG CAO CAS CBB 125.149 2.21 -ZDG CAR CAS CBB 128.502 2.27 -ZDG CAS CBB H10 109.476 1.50 -ZDG CAS CBB H11 109.476 1.50 -ZDG CAS CBB H12 109.476 1.50 -ZDG H10 CBB H11 109.190 1.68 -ZDG H10 CBB H12 109.190 1.68 -ZDG H11 CBB H12 109.190 1.68 -ZDG CAT NAP NAQ 118.353 1.50 -ZDG CAT NAP CAO 129.405 1.50 -ZDG NAQ NAP CAO 112.242 1.50 -ZDG CAU CAT CAY 119.879 1.50 -ZDG CAU CAT NAP 119.258 1.50 -ZDG CAY CAT NAP 120.863 1.50 -ZDG CAX CAY CAT 120.371 1.50 -ZDG CAX CAY CLA 118.881 1.50 -ZDG CAT CAY CLA 120.749 1.50 -ZDG CAW CAX CAY 118.777 1.50 -ZDG CAW CAX H13 120.722 1.50 -ZDG CAY CAX H13 120.501 1.50 -ZDG CLB CAW CAV 119.412 1.50 -ZDG CLB CAW CAX 118.967 1.50 -ZDG CAV CAW CAX 121.621 1.50 -ZDG CAW CAV CAU 119.678 1.50 -ZDG CAW CAV H14 120.227 1.50 -ZDG CAU CAV H14 120.096 1.50 -ZDG CAV CAU CAT 119.675 1.50 -ZDG CAV CAU H15 120.415 1.50 -ZDG CAT CAU H15 119.911 1.50 -ZDG NAP NAQ CAR 105.080 1.50 -ZDG NAQ CAR CAS 109.600 1.50 -ZDG NAQ CAR CBC 121.883 2.60 -ZDG CAS CAR CBC 128.517 3.00 -ZDG CAR CBC NBD 114.940 1.50 -ZDG CAR CBC OBE 121.376 1.50 -ZDG NBD CBC OBE 123.684 1.77 -ZDG CBC NBD NBF 121.475 1.50 -ZDG CBC NBD H16 118.774 2.52 -ZDG NBF NBD H16 119.751 2.42 -ZDG NBD NBF CBK 110.270 1.50 -ZDG NBD NBF CBG 110.270 1.50 -ZDG CBK NBF CBG 110.620 1.50 -ZDG NBF CBG CBH 109.141 1.50 -ZDG NBF CBG H17 109.764 1.50 -ZDG NBF CBG H18 109.764 1.50 -ZDG CBH CBG H17 109.851 1.50 -ZDG CBH CBG H18 109.851 1.50 -ZDG H17 CBG H18 108.429 1.50 -ZDG CBG CBH CBI 111.538 1.50 -ZDG CBG CBH H19 109.246 1.50 -ZDG CBG CBH H20 109.246 1.50 -ZDG CBI CBH H19 109.453 1.50 -ZDG CBI CBH H20 109.453 1.50 -ZDG H19 CBH H20 108.022 1.50 -ZDG CBJ CBI CBH 110.168 1.50 -ZDG CBJ CBI H21 109.613 1.50 -ZDG CBJ CBI H22 109.613 1.50 -ZDG CBH CBI H21 109.613 1.50 -ZDG CBH CBI H22 109.613 1.50 -ZDG H21 CBI H22 108.036 1.50 -ZDG CBK CBJ CBI 111.538 1.50 -ZDG CBK CBJ H23 109.246 1.50 -ZDG CBK CBJ H24 109.246 1.50 -ZDG CBI CBJ H23 109.453 1.50 -ZDG CBI CBJ H24 109.453 1.50 -ZDG H23 CBJ H24 108.022 1.50 -ZDG NBF CBK CBJ 109.141 1.50 -ZDG NBF CBK H25 109.764 1.50 -ZDG NBF CBK H26 109.764 1.50 -ZDG CBJ CBK H25 109.851 1.50 -ZDG CBJ CBK H26 109.851 1.50 -ZDG H25 CBK H26 108.429 1.50 -ZDG CAE O1 N1 110.591 2.29 -ZDG O1 N1 O2 115.075 3.00 -ZDG O1 N1 O3 115.075 3.00 -ZDG O2 N1 O3 129.850 1.50 +ZDG CAD CAE O1 113.332 2.54 +ZDG CAD CAE H1 109.228 3.00 +ZDG CAD CAE H2 109.228 3.00 +ZDG O1 CAE H1 109.241 1.50 +ZDG O1 CAE H2 109.241 1.50 +ZDG H1 CAE H2 108.218 1.50 +ZDG CAA CAD CAE 111.502 3.00 +ZDG CAA CAD H4 109.376 1.50 +ZDG CAA CAD H5 109.376 1.50 +ZDG CAE CAD H4 109.430 2.97 +ZDG CAE CAD H5 109.430 2.97 +ZDG H4 CAD H5 107.920 1.50 +ZDG CAD CAA CAB 180.000 3.00 +ZDG CAA CAB CAC 180.000 3.00 +ZDG CAN CAC CAB 120.685 1.50 +ZDG CAN CAC CAJ 118.630 1.50 +ZDG CAB CAC CAJ 120.685 1.50 +ZDG CAM CAN CAC 120.603 1.50 +ZDG CAM CAN H6 119.601 1.50 +ZDG CAC CAN H6 119.797 1.50 +ZDG CAN CAM CAL 120.874 1.50 +ZDG CAN CAM H7 119.615 1.50 +ZDG CAL CAM H7 119.512 1.50 +ZDG CAC CAJ CAK 120.603 1.50 +ZDG CAC CAJ H8 119.797 1.50 +ZDG CAK CAJ H8 119.601 1.50 +ZDG CAL CAK CAJ 120.874 1.50 +ZDG CAL CAK H9 119.512 1.50 +ZDG CAJ CAK H9 119.615 1.50 +ZDG CAM CAL CAO 120.791 1.60 +ZDG CAM CAL CAK 118.417 1.50 +ZDG CAO CAL CAK 120.791 1.60 +ZDG NAP CAO CAL 123.028 1.67 +ZDG NAP CAO CAS 106.496 1.50 +ZDG CAL CAO CAS 130.476 1.69 +ZDG CAO CAS CAR 104.568 1.50 +ZDG CAO CAS CBB 126.792 1.50 +ZDG CAR CAS CBB 128.640 1.50 +ZDG CAS CBB H10 109.472 1.50 +ZDG CAS CBB H11 109.472 1.50 +ZDG CAS CBB H12 109.472 1.50 +ZDG H10 CBB H11 109.322 1.87 +ZDG H10 CBB H12 109.322 1.87 +ZDG H11 CBB H12 109.322 1.87 +ZDG CAT NAP NAQ 118.923 1.79 +ZDG CAT NAP CAO 128.491 1.50 +ZDG NAQ NAP CAO 112.586 1.50 +ZDG CAU CAT CAY 119.285 1.50 +ZDG CAU CAT NAP 119.477 1.50 +ZDG CAY CAT NAP 121.238 1.50 +ZDG CAX CAY CAT 120.302 1.50 +ZDG CAX CAY CLA 118.976 1.50 +ZDG CAT CAY CLA 120.722 1.50 +ZDG CAW CAX CAY 118.659 1.50 +ZDG CAW CAX H13 120.810 1.50 +ZDG CAY CAX H13 120.531 1.50 +ZDG CLB CAW CAV 119.477 1.50 +ZDG CLB CAW CAX 118.974 1.50 +ZDG CAV CAW CAX 121.549 1.50 +ZDG CAW CAV CAU 119.449 1.50 +ZDG CAW CAV H14 120.332 1.50 +ZDG CAU CAV H14 120.219 1.50 +ZDG CAV CAU CAT 120.755 1.50 +ZDG CAV CAU H15 119.779 1.50 +ZDG CAT CAU H15 119.466 1.50 +ZDG NAP NAQ CAR 103.900 1.50 +ZDG NAQ CAR CAS 112.450 1.50 +ZDG NAQ CAR CBC 120.491 3.00 +ZDG CAS CAR CBC 127.058 2.53 +ZDG CAR CBC NBD 114.959 1.88 +ZDG CAR CBC OBE 121.713 1.50 +ZDG NBD CBC OBE 123.328 3.00 +ZDG CBC NBD NBF 121.190 1.50 +ZDG CBC NBD H16 118.753 3.00 +ZDG NBF NBD H16 120.058 3.00 +ZDG NBD NBF CBK 110.358 1.50 +ZDG NBD NBF CBG 110.358 1.50 +ZDG CBK NBF CBG 111.683 3.00 +ZDG NBF CBG CBH 109.535 1.50 +ZDG NBF CBG H17 109.764 1.50 +ZDG NBF CBG H18 109.764 1.50 +ZDG CBH CBG H17 109.733 1.50 +ZDG CBH CBG H18 109.733 1.50 +ZDG H17 CBG H18 108.278 1.50 +ZDG CBG CBH CBI 111.331 1.50 +ZDG CBG CBH H19 109.337 1.50 +ZDG CBG CBH H20 109.337 1.50 +ZDG CBI CBH H19 109.441 1.50 +ZDG CBI CBH H20 109.441 1.50 +ZDG H19 CBH H20 107.996 1.76 +ZDG CBJ CBI CBH 110.188 1.50 +ZDG CBJ CBI H21 109.593 1.50 +ZDG CBJ CBI H22 109.593 1.50 +ZDG CBH CBI H21 109.593 1.50 +ZDG CBH CBI H22 109.593 1.50 +ZDG H21 CBI H22 108.037 1.50 +ZDG CBK CBJ CBI 111.331 1.50 +ZDG CBK CBJ H23 109.337 1.50 +ZDG CBK CBJ H24 109.337 1.50 +ZDG CBI CBJ H23 109.441 1.50 +ZDG CBI CBJ H24 109.441 1.50 +ZDG H23 CBJ H24 107.996 1.76 +ZDG NBF CBK CBJ 109.535 1.50 +ZDG NBF CBK H25 109.764 1.50 +ZDG NBF CBK H26 109.764 1.50 +ZDG CBJ CBK H25 109.733 1.50 +ZDG CBJ CBK H26 109.733 1.50 +ZDG H25 CBK H26 108.278 1.50 +ZDG CAE O1 N1 114.044 1.50 +ZDG O1 N1 O2 115.348 3.00 +ZDG O1 N1 O3 115.348 3.00 +ZDG O2 N1 O3 129.304 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -287,40 +356,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ZDG sp3_sp3_46 CAA CAD CAE O1 180.000 10.0 3 -ZDG sp3_sp3_61 CAD CAE O1 N1 180.000 10.0 3 -ZDG const_62 NAP CAO CAS CBB 180.000 10.0 2 -ZDG const_24 CAL CAO NAP CAT 0.000 10.0 2 -ZDG sp2_sp3_1 CAO CAS CBB H10 150.000 10.0 6 -ZDG const_32 CBC CAR CAS CBB 0.000 10.0 2 -ZDG sp2_sp2_2 CAU CAT NAP NAQ 0.000 5.0 2 -ZDG const_26 CAT NAP NAQ CAR 180.000 10.0 2 -ZDG const_54 CAU CAT CAY CLA 180.000 10.0 2 -ZDG const_33 CAY CAT CAU CAV 0.000 10.0 2 -ZDG const_50 CAW CAX CAY CLA 180.000 10.0 2 -ZDG const_47 CLB CAW CAX CAY 180.000 10.0 2 -ZDG const_42 CAU CAV CAW CLB 180.000 10.0 2 -ZDG sp3_sp3_43 CAB CAA CAD CAE 180.000 10.0 3 -ZDG const_37 CAT CAU CAV CAW 0.000 10.0 2 -ZDG const_28 CBC CAR NAQ NAP 180.000 10.0 2 -ZDG sp2_sp2_11 NAQ CAR CBC NBD 0.000 5.0 2 -ZDG sp2_sp2_15 OBE CBC NBD NBF 0.000 5.0 2 -ZDG sp2_sp3_8 CBC NBD NBF CBK 120.000 10.0 6 -ZDG sp3_sp3_56 CBH CBG NBF NBD -60.000 10.0 3 -ZDG sp3_sp3_2 CBJ CBK NBF NBD 180.000 10.0 3 -ZDG sp3_sp3_34 NBF CBG CBH CBI 60.000 10.0 3 -ZDG sp3_sp3_25 CBG CBH CBI CBJ -60.000 10.0 3 -ZDG other_tor_1 CAD CAA CAB CAC 180.000 10.0 1 -ZDG sp3_sp3_16 CBH CBI CBJ CBK 60.000 10.0 3 -ZDG sp3_sp3_7 CBI CBJ CBK NBF -60.000 10.0 3 -ZDG other_tor_2 CAA CAB CAC CAN 90.000 10.0 1 -ZDG const_sp2_sp2_3 CAB CAC CAN CAM 180.000 5.0 2 -ZDG const_59 CAB CAC CAJ CAK 180.000 10.0 2 -ZDG const_sp2_sp2_5 CAL CAM CAN CAC 0.000 5.0 2 -ZDG const_11 CAO CAL CAM CAN 180.000 10.0 2 -ZDG const_17 CAC CAJ CAK CAL 0.000 10.0 2 -ZDG const_13 CAJ CAK CAL CAM 0.000 10.0 2 -ZDG sp2_sp2_5 CAM CAL CAO NAP 180.000 5.0 2 +ZDG sp3_sp3_1 CAA CAD CAE O1 180.000 10.0 3 +ZDG sp3_sp3_2 CAD CAE O1 N1 180.000 10.0 3 +ZDG const_0 NAP CAO CAS CBB 180.000 0.0 1 +ZDG const_1 CAL CAO NAP CAT 0.000 0.0 1 +ZDG sp2_sp3_1 CAO CAS CBB H10 150.000 20.0 6 +ZDG const_2 CBC CAR CAS CBB 0.000 0.0 1 +ZDG sp2_sp2_1 CAU CAT NAP NAQ 0.000 5.0 2 +ZDG const_3 CAT NAP NAQ CAR 180.000 0.0 1 +ZDG const_4 CAU CAT CAY CLA 180.000 0.0 1 +ZDG const_5 CAY CAT CAU CAV 0.000 0.0 1 +ZDG const_6 CAW CAX CAY CLA 180.000 0.0 1 +ZDG const_7 CLB CAW CAX CAY 180.000 0.0 1 +ZDG const_8 CAU CAV CAW CLB 180.000 0.0 1 +ZDG const_9 CAT CAU CAV CAW 0.000 0.0 1 +ZDG const_10 CBC CAR NAQ NAP 180.000 0.0 1 +ZDG sp2_sp2_2 NAQ CAR CBC NBD 0.000 5.0 2 +ZDG sp2_sp2_3 OBE CBC NBD NBF 0.000 5.0 2 +ZDG sp2_sp3_2 CBC NBD NBF CBK 120.000 20.0 6 +ZDG sp3_sp3_3 CBH CBG NBF NBD -60.000 10.0 3 +ZDG sp3_sp3_4 CBJ CBK NBF NBD 180.000 10.0 3 +ZDG sp3_sp3_5 NBF CBG CBH CBI 60.000 10.0 3 +ZDG sp3_sp3_6 CBG CBH CBI CBJ -60.000 10.0 3 +ZDG sp3_sp3_7 CBH CBI CBJ CBK 60.000 10.0 3 +ZDG sp3_sp3_8 CBI CBJ CBK NBF -60.000 10.0 3 +ZDG const_11 CAB CAC CAN CAM 180.000 0.0 1 +ZDG const_12 CAB CAC CAJ CAK 180.000 0.0 1 +ZDG const_13 CAL CAM CAN CAC 0.000 0.0 1 +ZDG const_14 CAO CAL CAM CAN 180.000 0.0 1 +ZDG const_15 CAC CAJ CAK CAL 0.000 0.0 1 +ZDG const_16 CAJ CAK CAL CAM 0.000 0.0 1 +ZDG sp2_sp2_4 CAM CAL CAO NAP 180.000 5.0 2 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -329,75 +396,107 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -ZDG chir_1 NBF NBD CBK CBG both +ZDG chir_1 NBF NBD CBK CBG both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ZDG plan-1 CAL 0.020 -ZDG plan-1 CAO 0.020 -ZDG plan-1 CAR 0.020 -ZDG plan-1 CAS 0.020 -ZDG plan-1 CAT 0.020 -ZDG plan-1 CBB 0.020 -ZDG plan-1 CBC 0.020 -ZDG plan-1 NAP 0.020 -ZDG plan-1 NAQ 0.020 -ZDG plan-2 CAT 0.020 -ZDG plan-2 CAU 0.020 -ZDG plan-2 CAV 0.020 -ZDG plan-2 CAW 0.020 -ZDG plan-2 CAX 0.020 -ZDG plan-2 CAY 0.020 -ZDG plan-2 CLA 0.020 -ZDG plan-2 CLB 0.020 -ZDG plan-2 H13 0.020 -ZDG plan-2 H14 0.020 -ZDG plan-2 H15 0.020 -ZDG plan-2 NAP 0.020 -ZDG plan-3 CAB 0.020 -ZDG plan-3 CAC 0.020 -ZDG plan-3 CAJ 0.020 -ZDG plan-3 CAK 0.020 -ZDG plan-3 CAL 0.020 -ZDG plan-3 CAM 0.020 -ZDG plan-3 CAN 0.020 -ZDG plan-3 CAO 0.020 -ZDG plan-3 H6 0.020 -ZDG plan-3 H7 0.020 -ZDG plan-3 H8 0.020 -ZDG plan-3 H9 0.020 -ZDG plan-4 CAR 0.020 -ZDG plan-4 CBC 0.020 -ZDG plan-4 NBD 0.020 -ZDG plan-4 OBE 0.020 -ZDG plan-5 CBC 0.020 -ZDG plan-5 H16 0.020 -ZDG plan-5 NBD 0.020 -ZDG plan-5 NBF 0.020 -ZDG plan-6 N1 0.020 -ZDG plan-6 O1 0.020 -ZDG plan-6 O2 0.020 -ZDG plan-6 O3 0.020 +ZDG plan-1 CAL 0.020 +ZDG plan-1 CAO 0.020 +ZDG plan-1 CAR 0.020 +ZDG plan-1 CAS 0.020 +ZDG plan-1 CAT 0.020 +ZDG plan-1 CBB 0.020 +ZDG plan-1 CBC 0.020 +ZDG plan-1 NAP 0.020 +ZDG plan-1 NAQ 0.020 +ZDG plan-2 CAT 0.020 +ZDG plan-2 CAU 0.020 +ZDG plan-2 CAV 0.020 +ZDG plan-2 CAW 0.020 +ZDG plan-2 CAX 0.020 +ZDG plan-2 CAY 0.020 +ZDG plan-2 CLA 0.020 +ZDG plan-2 CLB 0.020 +ZDG plan-2 H13 0.020 +ZDG plan-2 H14 0.020 +ZDG plan-2 H15 0.020 +ZDG plan-2 NAP 0.020 +ZDG plan-3 CAB 0.020 +ZDG plan-3 CAC 0.020 +ZDG plan-3 CAJ 0.020 +ZDG plan-3 CAK 0.020 +ZDG plan-3 CAL 0.020 +ZDG plan-3 CAM 0.020 +ZDG plan-3 CAN 0.020 +ZDG plan-3 CAO 0.020 +ZDG plan-3 H6 0.020 +ZDG plan-3 H7 0.020 +ZDG plan-3 H8 0.020 +ZDG plan-3 H9 0.020 +ZDG plan-4 CAR 0.020 +ZDG plan-4 CBC 0.020 +ZDG plan-4 NBD 0.020 +ZDG plan-4 OBE 0.020 +ZDG plan-5 CBC 0.020 +ZDG plan-5 H16 0.020 +ZDG plan-5 NBD 0.020 +ZDG plan-5 NBF 0.020 +ZDG plan-6 N1 0.020 +ZDG plan-6 O1 0.020 +ZDG plan-6 O2 0.020 +ZDG plan-6 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ZDG ring-1 CAO YES +ZDG ring-1 CAS YES +ZDG ring-1 NAP YES +ZDG ring-1 NAQ YES +ZDG ring-1 CAR YES +ZDG ring-2 CAT YES +ZDG ring-2 CAY YES +ZDG ring-2 CAX YES +ZDG ring-2 CAW YES +ZDG ring-2 CAV YES +ZDG ring-2 CAU YES +ZDG ring-3 NBF NO +ZDG ring-3 CBG NO +ZDG ring-3 CBH NO +ZDG ring-3 CBI NO +ZDG ring-3 CBJ NO +ZDG ring-3 CBK NO +ZDG ring-4 CAC YES +ZDG ring-4 CAN YES +ZDG ring-4 CAM YES +ZDG ring-4 CAJ YES +ZDG ring-4 CAK YES +ZDG ring-4 CAL YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -ZDG InChI InChI 1.03 InChI=1S/C26H25Cl2N5O4/c1-18-24(26(34)30-31-14-4-2-5-15-31)29-32(23-13-12-21(27)17-22(23)28)25(18)20-10-8-19(9-11-20)7-3-6-16-37-33(35)36/h8-13,17H,2,4-6,14-16H2,1H3,(H,30,34) -ZDG InChIKey InChI 1.03 KXXKUWQMQUYUSE-UHFFFAOYSA-N -ZDG SMILES_CANONICAL CACTVS 3.385 Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(cc3)C#CCCO[N+]([O-])=O)C(=O)NN4CCCCC4 -ZDG SMILES CACTVS 3.385 Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(cc3)C#CCCO[N+]([O-])=O)C(=O)NN4CCCCC4 -ZDG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 Cc1c(n(nc1C(=O)NN2CCCCC2)c3ccc(cc3Cl)Cl)c4ccc(cc4)C#CCCO[N+](=O)[O-] -ZDG SMILES "OpenEye OEToolkits" 2.0.6 Cc1c(n(nc1C(=O)NN2CCCCC2)c3ccc(cc3Cl)Cl)c4ccc(cc4)C#CCCO[N+](=O)[O-] +ZDG InChI InChI 1.03 "InChI=1S/C26H25Cl2N5O4/c1-18-24(26(34)30-31-14-4-2-5-15-31)29-32(23-13-12-21(27)17-22(23)28)25(18)20-10-8-19(9-11-20)7-3-6-16-37-33(35)36/h8-13,17H,2,4-6,14-16H2,1H3,(H,30,34)" +ZDG InChIKey InChI 1.03 KXXKUWQMQUYUSE-UHFFFAOYSA-N +ZDG SMILES_CANONICAL CACTVS 3.385 "Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(cc3)C#CCCO[N+]([O-])=O)C(=O)NN4CCCCC4" +ZDG SMILES CACTVS 3.385 "Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(cc3)C#CCCO[N+]([O-])=O)C(=O)NN4CCCCC4" +ZDG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(n(nc1C(=O)NN2CCCCC2)c3ccc(cc3Cl)Cl)c4ccc(cc4)C#CCCO[N+](=O)[O-]" +ZDG SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(n(nc1C(=O)NN2CCCCC2)c3ccc(cc3Cl)Cl)c4ccc(cc4)C#CCCO[N+](=O)[O-]" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ZDG acedrg 243 "dictionary generator" -ZDG acedrg_database 11 "data source" -ZDG rdkit 2017.03.2 "Chemoinformatics tool" -ZDG refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZDG acedrg 326 "dictionary generator" +ZDG acedrg_database 12 "data source" +ZDG rdkit 2023.03.3 "Chemoinformatics tool" +ZDG servalcat 0.4.120 'optimization tool' diff --git a/z/ZG7.cif b/z/ZG7.cif index 243db226e..0608f6ceb 100644 --- a/z/ZG7.cif +++ b/z/ZG7.cif @@ -7,121 +7,171 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ZG7 ZG7 (8S)-6-(3-bromophenoxy)-2-[1-(4-chlorophenyl)cyclopropyl]-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carbonitrile NON-POLYMER 44 30 . +ZG7 ZG7 "(8S)-6-(3-bromophenoxy)-2-[1-(4-chlorophenyl)cyclopropyl]-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carbonitrile" NON-POLYMER 44 30 . data_comp_ZG7 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ZG7 C10 C CH2 0 101.989 70.457 61.913 -ZG7 N12 N NRD5 0 100.993 74.039 61.833 -ZG7 C17 C CR6 0 102.488 77.363 62.337 -ZG7 C20 C CR16 0 101.129 80.290 63.995 -ZG7 C21 C CR6 0 100.660 80.744 65.219 -ZG7 C24 C CR16 0 101.552 78.823 66.305 -ZG7 C26 C CR6 0 101.433 76.406 62.276 -ZG7 C28 C CR5 0 103.168 73.456 61.408 -ZG7 C02 C CR6 0 99.661 71.187 57.346 -ZG7 C03 C CR16 0 98.833 71.561 58.380 -ZG7 C04 C CR16 0 99.367 71.712 59.663 -ZG7 C05 C CR6 0 100.722 71.488 59.897 -ZG7 C06 C CR16 0 101.536 71.111 58.832 -ZG7 C07 C CR16 0 101.004 70.960 57.549 -ZG7 C08 C CT 0 101.296 71.651 61.282 -ZG7 C09 C CH2 0 100.661 70.888 62.429 -ZG7 C11 C CR5 0 101.829 73.004 61.497 -ZG7 C14 C CR56 0 103.124 74.812 61.703 -ZG7 C16 C CR16 0 103.817 76.939 62.060 -ZG7 C19 C CR6 0 101.813 79.083 63.930 -ZG7 C23 C CR16 0 100.860 80.026 66.387 -ZG7 C25 C CR16 0 102.035 78.344 65.087 -ZG7 C29 C CSP 0 104.325 72.697 61.085 -ZG7 N13 N NT 0 101.815 75.121 61.950 -ZG7 N15 N NRD6 0 104.155 75.688 61.747 -ZG7 N30 N NSP 0 105.251 72.084 60.791 -ZG7 O18 O O2 0 102.265 78.694 62.647 -ZG7 O27 O OH1 0 100.139 76.725 62.522 -ZG7 BR22 BR BR 0 99.720 82.393 65.281 -ZG7 CL01 CL CL 0 98.997 70.999 55.747 -ZG7 H1 H H 0 102.031 69.631 61.385 -ZG7 H2 H H 0 102.778 70.636 62.468 -ZG7 H3 H H 0 100.984 80.790 63.210 -ZG7 H4 H H 0 101.699 78.318 67.089 -ZG7 H5 H H 0 97.919 71.712 58.224 -ZG7 H6 H H 0 98.800 71.970 60.380 -ZG7 H7 H H 0 102.462 70.955 58.978 -ZG7 H8 H H 0 101.555 70.705 56.832 -ZG7 H9 H H 0 100.630 71.332 63.302 -ZG7 H10 H H 0 99.884 70.327 62.220 -ZG7 H11 H H 0 104.518 77.568 62.097 -ZG7 H12 H H 0 100.539 80.342 67.209 -ZG7 H13 H H 0 102.502 77.527 65.057 -ZG7 H14 H H 0 99.816 77.470 62.236 +ZG7 C10 C1 C CH2 0 -3.727 -2.309 1.166 +ZG7 N12 N1 N N20 0 -1.383 -0.779 -0.385 +ZG7 C17 C2 C CR6 0 2.154 -0.058 -1.518 +ZG7 C20 C3 C CR16 0 4.748 0.598 -4.057 +ZG7 C21 C4 C CR6 0 6.097 0.612 -4.367 +ZG7 C24 C5 C CR16 0 6.593 -0.630 -2.411 +ZG7 C26 C6 C CR6 0 0.763 -0.417 -1.678 +ZG7 C28 C7 C CR5 0 -0.492 -0.381 1.635 +ZG7 C02 C8 C CR6 0 -5.339 2.640 1.491 +ZG7 C03 C9 C CR16 0 -4.567 2.319 2.581 +ZG7 C04 C10 C CR16 0 -3.820 1.148 2.562 +ZG7 C05 C11 C CR6 0 -3.864 0.292 1.465 +ZG7 C06 C12 C CR16 0 -4.641 0.656 0.369 +ZG7 C07 C13 C CR16 0 -5.390 1.827 0.386 +ZG7 C08 C14 C CT 0 -3.036 -0.971 1.440 +ZG7 C09 C15 C CH2 0 -3.257 -2.017 2.536 +ZG7 C11 C16 C CR5 0 -1.677 -0.727 0.929 +ZG7 C14 C17 C CR56 0 0.517 -0.243 0.681 +ZG7 C16 C18 C CR16 0 2.611 0.165 -0.188 +ZG7 C19 C19 C CR6 0 4.330 0.008 -2.876 +ZG7 C23 C20 C CR16 0 7.034 -0.003 -3.560 +ZG7 C25 C21 C CR16 0 5.245 -0.654 -2.071 +ZG7 C29 C22 C CSP 0 -0.316 -0.202 3.034 +ZG7 N13 N2 N NH0 0 -0.041 -0.492 -0.539 +ZG7 N15 N3 N N20 0 1.830 0.071 0.861 +ZG7 N30 N4 N NSP 0 -0.174 -0.057 4.158 +ZG7 O18 O1 O O 0 2.928 0.025 -2.661 +ZG7 O27 O2 O OH1 0 0.215 -0.673 -2.875 +ZG7 BR22 BR1 BR BR 0 6.659 1.485 -5.956 +ZG7 CL01 CL1 CL CL 0 -6.273 4.109 1.512 +ZG7 H1 H1 H H 0 -3.230 -2.979 0.644 +ZG7 H2 H2 H H 0 -4.697 -2.294 1.001 +ZG7 H3 H3 H H 0 4.119 1.038 -4.614 +ZG7 H4 H4 H H 0 7.218 -1.056 -1.846 +ZG7 H5 H5 H H 0 -4.544 2.887 3.329 +ZG7 H6 H6 H H 0 -3.288 0.923 3.312 +ZG7 H7 H7 H H 0 -4.676 0.093 -0.391 +ZG7 H8 H8 H H 0 -5.923 2.061 -0.351 +ZG7 H9 H9 H H 0 -3.935 -1.821 3.222 +ZG7 H10 H10 H H 0 -2.468 -2.505 2.864 +ZG7 H11 H11 H H 0 3.498 0.407 -0.035 +ZG7 H12 H12 H H 0 7.947 0.004 -3.787 +ZG7 H13 H13 H H 0 4.966 -1.083 -1.278 +ZG7 H14 H14 H H 0 0.788 -0.602 -3.515 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZG7 C10 C[3](C[3]C[5a]C[6a]C[3])(C[3]C[3]HH)(H)2{1|N<2>,3|C<3>} +ZG7 N12 N[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[3]){1|C<2>,1|N<2>,1|O<2>,2|C<3>,2|C<4>} +ZG7 C17 C[6](C[6]N[5a,6]O)(C[6]N[6]H)(OC[6a]){1|C<3>,1|N<2>} +ZG7 C20 C[6a](C[6a]C[6a]Br)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +ZG7 C21 C[6a](C[6a]C[6a]H)2(Br){1|C<3>,1|H<1>,1|O<2>} +ZG7 C24 C[6a](C[6a]C[6a]H)2(H){1|Br<1>,1|C<3>,1|O<2>} +ZG7 C26 C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6]O)(OH){1|H<1>,1|N<2>,2|C<3>} +ZG7 C28 C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]C[3])(CN){2|C<4>,3|C<3>} +ZG7 C02 C[6a](C[6a]C[6a]H)2(Cl){1|C<3>,2|H<1>} +ZG7 C03 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +ZG7 C04 C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|Cl<1>,1|H<1>,2|C<3>,2|C<4>} +ZG7 C05 C[6a](C[3]C[5a]C[3]2)(C[6a]C[6a]H)2{1|N<2>,2|C<3>,6|H<1>} +ZG7 C06 C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|Cl<1>,1|H<1>,2|C<3>,2|C<4>} +ZG7 C07 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +ZG7 C08 C[3](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(C[3]C[3]HH)2{1|C<2>,1|N<3>,2|H<1>,3|C<3>} +ZG7 C09 C[3](C[3]C[5a]C[6a]C[3])(C[3]C[3]HH)(H)2{1|N<2>,3|C<3>} +ZG7 C11 C[5a](C[3]C[6a]C[3]2)(C[5a]C[5a,6]C)(N[5a]N[5a,6]){1|N<2>,3|C<3>,4|H<1>} +ZG7 C14 C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]){1|C<3>,1|C<4>,1|H<1>,1|O<2>} +ZG7 C16 C[6](N[6]C[5a,6])(C[6]C[6]O)(H){1|C<3>,1|N<3>,1|O<2>} +ZG7 C19 C[6a](C[6a]C[6a]H)2(OC[6]){1|Br<1>,1|C<3>,1|H<1>} +ZG7 C23 C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +ZG7 C25 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +ZG7 C29 C(C[5a]C[5a,6]C[5a])(N) +ZG7 N13 N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]C[6]O){1|C<2>,1|C<3>,1|C<4>,1|O<2>} +ZG7 N15 N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]H){1|C<2>,1|N<2>,1|O<2>,2|C<3>} +ZG7 N30 N(CC[5a]) +ZG7 O18 O(C[6a]C[6a]2)(C[6]C[6]2) +ZG7 O27 O(C[6]N[5a,6]C[6])(H) +ZG7 BR22 Br(C[6a]C[6a]2) +ZG7 CL01 Cl(C[6a]C[6a]2) +ZG7 H1 H(C[3]C[3]2H) +ZG7 H2 H(C[3]C[3]2H) +ZG7 H3 H(C[6a]C[6a]2) +ZG7 H4 H(C[6a]C[6a]2) +ZG7 H5 H(C[6a]C[6a]2) +ZG7 H6 H(C[6a]C[6a]2) +ZG7 H7 H(C[6a]C[6a]2) +ZG7 H8 H(C[6a]C[6a]2) +ZG7 H9 H(C[3]C[3]2H) +ZG7 H10 H(C[3]C[3]2H) +ZG7 H11 H(C[6]C[6]N[6]) +ZG7 H12 H(C[6a]C[6a]2) +ZG7 H13 H(C[6a]C[6a]2) +ZG7 H14 H(OC[6]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ZG7 C02 CL01 SINGLE n 1.741 0.0100 1.741 0.0100 -ZG7 C02 C07 DOUBLE y 1.373 0.0107 1.373 0.0107 -ZG7 C02 C03 SINGLE y 1.373 0.0107 1.373 0.0107 -ZG7 C06 C07 SINGLE y 1.394 0.0100 1.394 0.0100 -ZG7 C03 C04 DOUBLE y 1.394 0.0100 1.394 0.0100 -ZG7 C05 C06 DOUBLE y 1.389 0.0100 1.389 0.0100 -ZG7 C04 C05 SINGLE y 1.389 0.0100 1.389 0.0100 -ZG7 C05 C08 SINGLE n 1.506 0.0100 1.506 0.0100 -ZG7 C29 N30 TRIPLE n 1.149 0.0200 1.149 0.0200 -ZG7 C28 C29 SINGLE n 1.420 0.0100 1.420 0.0100 -ZG7 C28 C14 DOUBLE y 1.399 0.0200 1.399 0.0200 -ZG7 C28 C11 SINGLE y 1.398 0.0200 1.398 0.0200 -ZG7 C14 N15 SINGLE y 1.345 0.0116 1.345 0.0116 -ZG7 C16 N15 DOUBLE y 1.318 0.0142 1.318 0.0142 -ZG7 C14 N13 SINGLE y 1.372 0.0113 1.372 0.0113 -ZG7 C08 C11 SINGLE n 1.468 0.0114 1.468 0.0114 -ZG7 C10 C08 SINGLE n 1.520 0.0168 1.520 0.0168 -ZG7 C08 C09 SINGLE n 1.520 0.0168 1.520 0.0168 -ZG7 N12 C11 DOUBLE y 1.352 0.0200 1.352 0.0200 -ZG7 C17 C16 SINGLE y 1.404 0.0200 1.404 0.0200 -ZG7 N12 N13 SINGLE y 1.366 0.0181 1.366 0.0181 -ZG7 C26 N13 SINGLE y 1.379 0.0122 1.379 0.0122 -ZG7 C17 C26 DOUBLE y 1.421 0.0200 1.421 0.0200 -ZG7 C17 O18 SINGLE n 1.380 0.0132 1.380 0.0132 -ZG7 C26 O27 SINGLE n 1.355 0.0200 1.355 0.0200 -ZG7 C19 O18 SINGLE n 1.405 0.0154 1.405 0.0154 -ZG7 C10 C09 SINGLE n 1.484 0.0127 1.484 0.0127 -ZG7 C20 C19 DOUBLE y 1.384 0.0105 1.384 0.0105 -ZG7 C19 C25 SINGLE y 1.383 0.0101 1.383 0.0101 -ZG7 C20 C21 SINGLE y 1.384 0.0100 1.384 0.0100 -ZG7 C24 C25 DOUBLE y 1.390 0.0100 1.390 0.0100 -ZG7 C21 BR22 SINGLE n 1.899 0.0146 1.899 0.0146 -ZG7 C21 C23 DOUBLE y 1.384 0.0100 1.384 0.0100 -ZG7 C24 C23 SINGLE y 1.384 0.0150 1.384 0.0150 -ZG7 C10 H1 SINGLE n 1.089 0.0100 0.981 0.0200 -ZG7 C10 H2 SINGLE n 1.089 0.0100 0.981 0.0200 -ZG7 C20 H3 SINGLE n 1.082 0.0130 0.942 0.0101 -ZG7 C24 H4 SINGLE n 1.082 0.0130 0.944 0.0100 -ZG7 C03 H5 SINGLE n 1.082 0.0130 0.939 0.0176 -ZG7 C04 H6 SINGLE n 1.082 0.0130 0.950 0.0100 -ZG7 C06 H7 SINGLE n 1.082 0.0130 0.950 0.0100 -ZG7 C07 H8 SINGLE n 1.082 0.0130 0.939 0.0176 -ZG7 C09 H9 SINGLE n 1.089 0.0100 0.981 0.0200 -ZG7 C09 H10 SINGLE n 1.089 0.0100 0.981 0.0200 -ZG7 C16 H11 SINGLE n 1.082 0.0130 0.942 0.0100 -ZG7 C23 H12 SINGLE n 1.082 0.0130 0.938 0.0136 -ZG7 C25 H13 SINGLE n 1.082 0.0130 0.942 0.0163 -ZG7 O27 H14 SINGLE n 0.966 0.0059 0.861 0.0200 +ZG7 C02 CL01 SINGLE n 1.741 0.0126 1.741 0.0126 +ZG7 C02 C07 DOUBLE y 1.374 0.0120 1.374 0.0120 +ZG7 C02 C03 SINGLE y 1.374 0.0120 1.374 0.0120 +ZG7 C06 C07 SINGLE y 1.390 0.0100 1.390 0.0100 +ZG7 C03 C04 DOUBLE y 1.390 0.0100 1.390 0.0100 +ZG7 C05 C06 DOUBLE y 1.389 0.0100 1.389 0.0100 +ZG7 C04 C05 SINGLE y 1.389 0.0100 1.389 0.0100 +ZG7 C05 C08 SINGLE n 1.506 0.0100 1.506 0.0100 +ZG7 C29 N30 TRIPLE n 1.143 0.0100 1.143 0.0100 +ZG7 C28 C29 SINGLE n 1.421 0.0100 1.421 0.0100 +ZG7 C28 C14 DOUBLE y 1.403 0.0200 1.403 0.0200 +ZG7 C28 C11 SINGLE y 1.421 0.0100 1.421 0.0100 +ZG7 C14 N15 SINGLE n 1.358 0.0100 1.358 0.0100 +ZG7 C16 N15 DOUBLE n 1.306 0.0100 1.306 0.0100 +ZG7 C14 N13 SINGLE y 1.361 0.0194 1.361 0.0194 +ZG7 C08 C11 SINGLE n 1.471 0.0100 1.471 0.0100 +ZG7 C10 C08 SINGLE n 1.520 0.0158 1.520 0.0158 +ZG7 C08 C09 SINGLE n 1.520 0.0158 1.520 0.0158 +ZG7 N12 C11 DOUBLE y 1.341 0.0200 1.341 0.0200 +ZG7 C17 C16 SINGLE n 1.404 0.0200 1.404 0.0200 +ZG7 N12 N13 SINGLE y 1.380 0.0124 1.380 0.0124 +ZG7 C26 N13 SINGLE n 1.392 0.0188 1.392 0.0188 +ZG7 C17 C26 DOUBLE n 1.433 0.0200 1.433 0.0200 +ZG7 C17 O18 SINGLE n 1.361 0.0200 1.361 0.0200 +ZG7 C26 O27 SINGLE n 1.334 0.0200 1.334 0.0200 +ZG7 C19 O18 SINGLE n 1.409 0.0130 1.409 0.0130 +ZG7 C10 C09 SINGLE n 1.485 0.0148 1.485 0.0148 +ZG7 C20 C19 DOUBLE y 1.384 0.0123 1.384 0.0123 +ZG7 C19 C25 SINGLE y 1.382 0.0111 1.382 0.0111 +ZG7 C20 C21 SINGLE y 1.384 0.0100 1.384 0.0100 +ZG7 C24 C25 DOUBLE y 1.390 0.0100 1.390 0.0100 +ZG7 C21 BR22 SINGLE n 1.899 0.0123 1.899 0.0123 +ZG7 C21 C23 DOUBLE y 1.384 0.0100 1.384 0.0100 +ZG7 C24 C23 SINGLE y 1.384 0.0150 1.384 0.0150 +ZG7 C10 H1 SINGLE n 1.092 0.0100 0.984 0.0117 +ZG7 C10 H2 SINGLE n 1.092 0.0100 0.984 0.0117 +ZG7 C20 H3 SINGLE n 1.085 0.0150 0.949 0.0193 +ZG7 C24 H4 SINGLE n 1.085 0.0150 0.944 0.0100 +ZG7 C03 H5 SINGLE n 1.085 0.0150 0.939 0.0151 +ZG7 C04 H6 SINGLE n 1.085 0.0150 0.947 0.0100 +ZG7 C06 H7 SINGLE n 1.085 0.0150 0.947 0.0100 +ZG7 C07 H8 SINGLE n 1.085 0.0150 0.939 0.0151 +ZG7 C09 H9 SINGLE n 1.092 0.0100 0.984 0.0117 +ZG7 C09 H10 SINGLE n 1.092 0.0100 0.984 0.0117 +ZG7 C16 H11 SINGLE n 1.085 0.0150 0.933 0.0100 +ZG7 C23 H12 SINGLE n 1.085 0.0150 0.940 0.0188 +ZG7 C25 H13 SINGLE n 1.085 0.0150 0.945 0.0200 +ZG7 O27 H14 SINGLE n 0.966 0.0059 0.861 0.0200 loop_ _chem_comp_angle.comp_id @@ -130,86 +180,86 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ZG7 C08 C10 C09 60.077 2.22 -ZG7 C08 C10 H1 117.166 1.50 -ZG7 C08 C10 H2 117.166 1.50 -ZG7 C09 C10 H1 117.823 1.50 -ZG7 C09 C10 H2 117.823 1.50 -ZG7 H1 C10 H2 114.868 1.50 -ZG7 C11 N12 N13 104.585 1.50 -ZG7 C16 C17 C26 119.240 1.50 -ZG7 C16 C17 O18 120.380 3.00 -ZG7 C26 C17 O18 120.380 3.00 -ZG7 C19 C20 C21 119.265 1.50 -ZG7 C19 C20 H3 119.966 1.50 -ZG7 C21 C20 H3 120.769 1.50 -ZG7 C20 C21 BR22 118.524 1.50 -ZG7 C20 C21 C23 122.081 1.50 -ZG7 BR22 C21 C23 119.395 1.50 -ZG7 C25 C24 C23 121.214 1.50 -ZG7 C25 C24 H4 119.300 1.50 -ZG7 C23 C24 H4 119.486 1.50 -ZG7 N13 C26 C17 119.849 3.00 -ZG7 N13 C26 O27 119.849 3.00 -ZG7 C17 C26 O27 120.303 3.00 -ZG7 C29 C28 C14 126.758 2.25 -ZG7 C29 C28 C11 126.871 2.48 -ZG7 C14 C28 C11 106.371 1.62 -ZG7 CL01 C02 C07 119.302 1.50 -ZG7 CL01 C02 C03 119.302 1.50 -ZG7 C07 C02 C03 121.396 1.50 -ZG7 C02 C03 C04 119.125 1.50 -ZG7 C02 C03 H5 120.338 1.50 -ZG7 C04 C03 H5 120.537 1.50 -ZG7 C03 C04 C05 120.589 1.50 -ZG7 C03 C04 H6 119.747 1.50 -ZG7 C05 C04 H6 119.664 1.50 -ZG7 C06 C05 C04 119.175 1.50 -ZG7 C06 C05 C08 120.412 1.50 -ZG7 C04 C05 C08 120.412 1.50 -ZG7 C07 C06 C05 120.589 1.50 -ZG7 C07 C06 H7 119.747 1.50 -ZG7 C05 C06 H7 119.664 1.50 -ZG7 C02 C07 C06 119.125 1.50 -ZG7 C02 C07 H8 120.338 1.50 -ZG7 C06 C07 H8 120.537 1.50 -ZG7 C05 C08 C11 109.471 3.00 -ZG7 C05 C08 C10 117.992 1.50 -ZG7 C05 C08 C09 117.992 1.50 -ZG7 C11 C08 C10 119.528 1.50 -ZG7 C11 C08 C09 119.528 1.50 -ZG7 C10 C08 C09 60.077 2.22 -ZG7 C08 C09 C10 60.077 2.22 -ZG7 C08 C09 H9 117.166 1.50 -ZG7 C08 C09 H10 117.166 1.50 -ZG7 C10 C09 H9 117.823 1.50 -ZG7 C10 C09 H10 117.823 1.50 -ZG7 H9 C09 H10 114.868 1.50 -ZG7 C28 C11 C08 129.186 3.00 -ZG7 C28 C11 N12 108.334 2.56 -ZG7 C08 C11 N12 122.480 3.00 -ZG7 C28 C14 N15 127.237 1.50 -ZG7 C28 C14 N13 109.176 1.50 -ZG7 N15 C14 N13 123.587 1.50 -ZG7 N15 C16 C17 122.325 1.66 -ZG7 N15 C16 H11 117.462 1.50 -ZG7 C17 C16 H11 120.214 1.50 -ZG7 O18 C19 C20 119.984 2.69 -ZG7 O18 C19 C25 119.887 2.67 -ZG7 C20 C19 C25 120.129 1.50 -ZG7 C21 C23 C24 118.446 1.50 -ZG7 C21 C23 H12 120.766 1.50 -ZG7 C24 C23 H12 120.788 1.50 -ZG7 C19 C25 C24 118.865 1.50 -ZG7 C19 C25 H13 120.689 1.50 -ZG7 C24 C25 H13 120.446 1.50 -ZG7 N30 C29 C28 178.257 1.50 -ZG7 C14 N13 N12 111.210 1.50 -ZG7 C14 N13 C26 109.471 3.00 -ZG7 N12 N13 C26 109.471 3.00 -ZG7 C14 N15 C16 111.639 1.50 -ZG7 C17 O18 C19 118.780 1.50 -ZG7 C26 O27 H14 120.000 3.00 +ZG7 C08 C10 C09 60.033 3.00 +ZG7 C08 C10 H1 117.541 1.50 +ZG7 C08 C10 H2 117.541 1.50 +ZG7 C09 C10 H1 117.812 1.50 +ZG7 C09 C10 H2 117.812 1.50 +ZG7 H1 C10 H2 114.850 2.58 +ZG7 C11 N12 N13 106.550 3.00 +ZG7 C16 C17 C26 120.184 2.73 +ZG7 C16 C17 O18 119.908 3.00 +ZG7 C26 C17 O18 119.908 3.00 +ZG7 C19 C20 C21 119.182 1.50 +ZG7 C19 C20 H3 119.973 1.50 +ZG7 C21 C20 H3 120.845 1.50 +ZG7 C20 C21 BR22 118.530 1.50 +ZG7 C20 C21 C23 122.129 1.50 +ZG7 BR22 C21 C23 119.341 1.50 +ZG7 C25 C24 C23 121.327 1.50 +ZG7 C25 C24 H4 119.233 1.50 +ZG7 C23 C24 H4 119.440 1.50 +ZG7 N13 C26 C17 120.156 3.00 +ZG7 N13 C26 O27 119.671 3.00 +ZG7 C17 C26 O27 120.173 3.00 +ZG7 C29 C28 C14 125.559 3.00 +ZG7 C29 C28 C11 126.558 3.00 +ZG7 C14 C28 C11 107.882 3.00 +ZG7 CL01 C02 C07 119.303 1.50 +ZG7 CL01 C02 C03 119.303 1.50 +ZG7 C07 C02 C03 121.394 1.50 +ZG7 C02 C03 C04 119.139 1.50 +ZG7 C02 C03 H5 120.369 1.50 +ZG7 C04 C03 H5 120.492 1.50 +ZG7 C03 C04 C05 120.600 1.50 +ZG7 C03 C04 H6 119.662 1.50 +ZG7 C05 C04 H6 119.738 1.50 +ZG7 C06 C05 C04 119.127 1.50 +ZG7 C06 C05 C08 120.437 1.50 +ZG7 C04 C05 C08 120.437 1.50 +ZG7 C07 C06 C05 120.600 1.50 +ZG7 C07 C06 H7 119.662 1.50 +ZG7 C05 C06 H7 119.738 1.50 +ZG7 C02 C07 C06 119.139 1.50 +ZG7 C02 C07 H8 120.369 1.50 +ZG7 C06 C07 H8 120.492 1.50 +ZG7 C05 C08 C11 116.523 3.00 +ZG7 C05 C08 C10 118.109 1.50 +ZG7 C05 C08 C09 118.109 1.50 +ZG7 C11 C08 C10 119.750 2.73 +ZG7 C11 C08 C09 119.750 2.73 +ZG7 C10 C08 C09 57.008 1.50 +ZG7 C08 C09 C10 60.033 3.00 +ZG7 C08 C09 H9 117.541 1.50 +ZG7 C08 C09 H10 117.541 1.50 +ZG7 C10 C09 H9 117.812 1.50 +ZG7 C10 C09 H10 117.812 1.50 +ZG7 H9 C09 H10 114.850 2.58 +ZG7 C28 C11 C08 129.024 3.00 +ZG7 C28 C11 N12 108.629 3.00 +ZG7 C08 C11 N12 122.347 3.00 +ZG7 C28 C14 N15 130.679 3.00 +ZG7 C28 C14 N13 107.825 1.50 +ZG7 N15 C14 N13 121.496 3.00 +ZG7 N15 C16 C17 120.911 3.00 +ZG7 N15 C16 H11 118.295 1.50 +ZG7 C17 C16 H11 120.794 1.50 +ZG7 O18 C19 C20 119.858 3.00 +ZG7 O18 C19 C25 119.920 3.00 +ZG7 C20 C19 C25 120.222 1.50 +ZG7 C21 C23 C24 118.569 1.50 +ZG7 C21 C23 H12 120.699 1.50 +ZG7 C24 C23 H12 120.732 1.50 +ZG7 C19 C25 C24 118.570 1.50 +ZG7 C19 C25 H13 120.811 1.50 +ZG7 C24 C25 H13 120.619 1.50 +ZG7 N30 C29 C28 180.000 3.00 +ZG7 C14 N13 N12 109.113 2.28 +ZG7 C14 N13 C26 121.065 3.00 +ZG7 N12 N13 C26 129.822 3.00 +ZG7 C14 N15 C16 116.188 1.50 +ZG7 C17 O18 C19 118.145 3.00 +ZG7 C26 O27 H14 109.981 3.00 loop_ _chem_comp_tor.comp_id @@ -221,36 +271,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ZG7 sp3_sp3_1 C05 C08 C10 C09 60.000 10.0 3 -ZG7 const_13 C03 C04 C05 C06 0.000 10.0 2 -ZG7 const_sp2_sp2_9 C04 C05 C06 C07 0.000 5.0 2 -ZG7 sp2_sp3_3 C06 C05 C08 C09 30.000 10.0 6 -ZG7 const_sp2_sp2_5 C05 C06 C07 C02 0.000 5.0 2 -ZG7 sp3_sp3_14 C05 C08 C09 H9 -60.000 10.0 3 -ZG7 sp2_sp3_10 N12 C11 C08 C10 -30.000 10.0 6 -ZG7 const_33 N15 C14 N13 N12 180.000 10.0 2 -ZG7 sp2_sp2_10 C17 C26 N13 N12 180.000 5.0 2 -ZG7 sp2_sp2_7 N13 C14 N15 C16 0.000 5.0 2 -ZG7 const_43 C23 C24 C25 C19 0.000 10.0 2 -ZG7 sp3_sp3_20 C08 C09 C10 H1 -60.000 10.0 3 -ZG7 const_23 N12 C11 C28 C14 0.000 10.0 2 -ZG7 sp2_sp2_13 C16 C17 C26 N13 0.000 5.0 2 -ZG7 sp2_sp2_4 H11 C16 C17 O18 0.000 5.0 2 -ZG7 sp2_sp2_19 N13 C26 O27 H14 180.000 5.0 2 -ZG7 sp2_sp2_18 C26 C17 O18 C19 0.000 5.0 2 -ZG7 const_39 C20 C19 C25 C24 0.000 10.0 2 -ZG7 const_62 CL01 C02 C07 C06 180.000 10.0 2 -ZG7 const_55 C07 C02 C03 C04 0.000 10.0 2 -ZG7 const_49 H12 C23 C24 C25 180.000 10.0 2 -ZG7 const_45 H4 C24 C25 C19 180.000 10.0 2 -ZG7 const_35 C25 C19 C20 C21 0.000 10.0 2 -ZG7 sp2_sp2_21 C20 C19 O18 C17 180.000 5.0 2 -ZG7 const_28 N13 C14 C28 C29 180.000 10.0 2 -ZG7 const_32 C28 C14 N13 C26 180.000 10.0 2 -ZG7 sp2_sp3_7 C28 C11 C08 C10 150.000 10.0 6 -ZG7 const_sp2_sp2_3 CL01 C02 C07 C06 180.000 5.0 2 -ZG7 sp2_sp3_1 C06 C05 C08 C11 150.000 10.0 6 -ZG7 const_17 C02 C03 C04 C05 0.000 10.0 2 +ZG7 sp3_sp3_1 C05 C08 C10 C09 60.000 10.0 3 +ZG7 const_0 C03 C04 C05 C06 0.000 0.0 1 +ZG7 const_1 C04 C05 C06 C07 0.000 0.0 1 +ZG7 sp2_sp3_1 C06 C05 C08 C11 150.000 20.0 6 +ZG7 const_2 C05 C06 C07 C02 0.000 0.0 1 +ZG7 sp3_sp3_2 C05 C08 C09 C10 180.000 10.0 3 +ZG7 sp2_sp3_2 C28 C11 C08 C05 -90.000 20.0 6 +ZG7 const_3 C28 C14 N13 N12 0.000 0.0 1 +ZG7 sp2_sp2_1 C28 C14 N15 C16 180.000 5.0 1 +ZG7 sp2_sp2_2 C17 C16 N15 C14 0.000 5.0 1 +ZG7 const_4 O18 C19 C25 C24 180.000 0.0 1 +ZG7 sp2_sp2_3 C20 C19 O18 C17 180.000 5.0 2 +ZG7 const_5 C28 C11 N12 N13 0.000 0.0 1 +ZG7 const_6 C11 N12 N13 C14 0.000 0.0 1 +ZG7 sp2_sp2_4 N15 C16 C17 O18 180.000 5.0 1 +ZG7 sp2_sp2_5 C16 C17 O18 C19 180.000 5.0 2 +ZG7 sp2_sp2_6 O18 C17 C26 O27 0.000 5.0 1 +ZG7 const_7 O18 C19 C20 C21 180.000 0.0 1 +ZG7 const_8 H3 C20 C21 C23 180.000 0.0 1 +ZG7 const_9 BR22 C21 C23 C24 180.000 0.0 1 +ZG7 const_10 C21 C23 C24 C25 0.000 0.0 1 +ZG7 const_11 C23 C24 C25 C19 0.000 0.0 1 +ZG7 sp2_sp2_7 O27 C26 N13 C14 180.000 5.0 1 +ZG7 sp2_sp2_8 N13 C26 O27 H14 180.000 5.0 2 +ZG7 const_12 C08 C11 C28 C29 0.000 0.0 1 +ZG7 const_13 N15 C14 C28 C29 0.000 0.0 1 +ZG7 const_14 CL01 C02 C07 C06 180.000 0.0 1 +ZG7 const_15 CL01 C02 C03 C04 180.000 0.0 1 +ZG7 const_16 C02 C03 C04 C05 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -267,44 +316,83 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ZG7 plan-1 C08 0.020 -ZG7 plan-1 C11 0.020 -ZG7 plan-1 C14 0.020 -ZG7 plan-1 C16 0.020 -ZG7 plan-1 C17 0.020 -ZG7 plan-1 C26 0.020 -ZG7 plan-1 C28 0.020 -ZG7 plan-1 C29 0.020 -ZG7 plan-1 H11 0.020 -ZG7 plan-1 N12 0.020 -ZG7 plan-1 N13 0.020 -ZG7 plan-1 N15 0.020 -ZG7 plan-1 O18 0.020 -ZG7 plan-1 O27 0.020 -ZG7 plan-2 C02 0.020 -ZG7 plan-2 C03 0.020 -ZG7 plan-2 C04 0.020 -ZG7 plan-2 C05 0.020 -ZG7 plan-2 C06 0.020 -ZG7 plan-2 C07 0.020 -ZG7 plan-2 C08 0.020 -ZG7 plan-2 CL01 0.020 -ZG7 plan-2 H5 0.020 -ZG7 plan-2 H6 0.020 -ZG7 plan-2 H7 0.020 -ZG7 plan-2 H8 0.020 +ZG7 plan-1 C02 0.020 +ZG7 plan-1 C03 0.020 +ZG7 plan-1 C04 0.020 +ZG7 plan-1 C05 0.020 +ZG7 plan-1 C06 0.020 +ZG7 plan-1 C07 0.020 +ZG7 plan-1 C08 0.020 +ZG7 plan-1 CL01 0.020 +ZG7 plan-1 H5 0.020 +ZG7 plan-1 H6 0.020 +ZG7 plan-1 H7 0.020 +ZG7 plan-1 H8 0.020 +ZG7 plan-2 C08 0.020 +ZG7 plan-2 C11 0.020 +ZG7 plan-2 C14 0.020 +ZG7 plan-2 C26 0.020 +ZG7 plan-2 C28 0.020 +ZG7 plan-2 C29 0.020 +ZG7 plan-2 N12 0.020 +ZG7 plan-2 N13 0.020 +ZG7 plan-2 N15 0.020 ZG7 plan-3 BR22 0.020 -ZG7 plan-3 C19 0.020 -ZG7 plan-3 C20 0.020 -ZG7 plan-3 C21 0.020 -ZG7 plan-3 C23 0.020 -ZG7 plan-3 C24 0.020 -ZG7 plan-3 C25 0.020 -ZG7 plan-3 H12 0.020 -ZG7 plan-3 H13 0.020 -ZG7 plan-3 H3 0.020 -ZG7 plan-3 H4 0.020 -ZG7 plan-3 O18 0.020 +ZG7 plan-3 C19 0.020 +ZG7 plan-3 C20 0.020 +ZG7 plan-3 C21 0.020 +ZG7 plan-3 C23 0.020 +ZG7 plan-3 C24 0.020 +ZG7 plan-3 C25 0.020 +ZG7 plan-3 H12 0.020 +ZG7 plan-3 H13 0.020 +ZG7 plan-3 H3 0.020 +ZG7 plan-3 H4 0.020 +ZG7 plan-3 O18 0.020 +ZG7 plan-4 C16 0.020 +ZG7 plan-4 C17 0.020 +ZG7 plan-4 C26 0.020 +ZG7 plan-4 O18 0.020 +ZG7 plan-5 C17 0.020 +ZG7 plan-5 C26 0.020 +ZG7 plan-5 N13 0.020 +ZG7 plan-5 O27 0.020 +ZG7 plan-6 C16 0.020 +ZG7 plan-6 C17 0.020 +ZG7 plan-6 H11 0.020 +ZG7 plan-6 N15 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ZG7 ring-1 C10 NO +ZG7 ring-1 C08 NO +ZG7 ring-1 C09 NO +ZG7 ring-2 C02 YES +ZG7 ring-2 C03 YES +ZG7 ring-2 C04 YES +ZG7 ring-2 C05 YES +ZG7 ring-2 C06 YES +ZG7 ring-2 C07 YES +ZG7 ring-3 N12 YES +ZG7 ring-3 C28 YES +ZG7 ring-3 C11 YES +ZG7 ring-3 C14 YES +ZG7 ring-3 N13 YES +ZG7 ring-4 C17 NO +ZG7 ring-4 C26 NO +ZG7 ring-4 C14 NO +ZG7 ring-4 C16 NO +ZG7 ring-4 N13 NO +ZG7 ring-4 N15 NO +ZG7 ring-5 C20 YES +ZG7 ring-5 C21 YES +ZG7 ring-5 C24 YES +ZG7 ring-5 C19 YES +ZG7 ring-5 C23 YES +ZG7 ring-5 C25 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -312,20 +400,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -ZG7 SMILES ACDLabs 12.01 Clc1ccc(cc1)C1(CC1)c1nn2c(O)c(cnc2c1C#N)Oc1cccc(Br)c1 -ZG7 InChI InChI 1.03 InChI=1S/C22H14BrClN4O2/c23-14-2-1-3-16(10-14)30-18-12-26-20-17(11-25)19(27-28(20)21(18)29)22(8-9-22)13-4-6-15(24)7-5-13/h1-7,10,12,29H,8-9H2 -ZG7 InChIKey InChI 1.03 HDYWNCYXIMKORK-UHFFFAOYSA-N -ZG7 SMILES_CANONICAL CACTVS 3.385 Oc1n2nc(c(C#N)c2ncc1Oc3cccc(Br)c3)C4(CC4)c5ccc(Cl)cc5 -ZG7 SMILES CACTVS 3.385 Oc1n2nc(c(C#N)c2ncc1Oc3cccc(Br)c3)C4(CC4)c5ccc(Cl)cc5 -ZG7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cc(cc(c1)Br)Oc2cnc3c(c(nn3c2O)C4(CC4)c5ccc(cc5)Cl)C#N -ZG7 SMILES "OpenEye OEToolkits" 2.0.7 c1cc(cc(c1)Br)Oc2cnc3c(c(nn3c2O)C4(CC4)c5ccc(cc5)Cl)C#N +ZG7 SMILES ACDLabs 12.01 "Clc1ccc(cc1)C1(CC1)c1nn2c(O)c(cnc2c1C#N)Oc1cccc(Br)c1" +ZG7 InChI InChI 1.03 "InChI=1S/C22H14BrClN4O2/c23-14-2-1-3-16(10-14)30-18-12-26-20-17(11-25)19(27-28(20)21(18)29)22(8-9-22)13-4-6-15(24)7-5-13/h1-7,10,12,29H,8-9H2" +ZG7 InChIKey InChI 1.03 HDYWNCYXIMKORK-UHFFFAOYSA-N +ZG7 SMILES_CANONICAL CACTVS 3.385 "Oc1n2nc(c(C#N)c2ncc1Oc3cccc(Br)c3)C4(CC4)c5ccc(Cl)cc5" +ZG7 SMILES CACTVS 3.385 "Oc1n2nc(c(C#N)c2ncc1Oc3cccc(Br)c3)C4(CC4)c5ccc(Cl)cc5" +ZG7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Br)Oc2cnc3c(c(nn3c2O)C4(CC4)c5ccc(cc5)Cl)C#N" +ZG7 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Br)Oc2cnc3c(c(nn3c2O)C4(CC4)c5ccc(cc5)Cl)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ZG7 acedrg 243 "dictionary generator" -ZG7 acedrg_database 11 "data source" -ZG7 rdkit 2017.03.2 "Chemoinformatics tool" -ZG7 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZG7 acedrg 326 "dictionary generator" +ZG7 acedrg_database 12 "data source" +ZG7 rdkit 2023.03.3 "Chemoinformatics tool" +ZG7 servalcat 0.4.120 'optimization tool' diff --git a/z/ZH2.cif b/z/ZH2.cif index e576f86d0..00a75a954 100644 --- a/z/ZH2.cif +++ b/z/ZH2.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,124 +7,178 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ZH2 ZH2 4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide NON-POLYMER 47 28 . -# +ZH2 ZH2 "4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide" NON-POLYMER 47 28 . + data_comp_ZH2 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ZH2 C10 C CR16 0 31.250 -9.717 -11.153 -ZH2 C13 C CSP 0 31.010 -7.062 -13.774 -ZH2 C15 C CSP 0 30.464 -5.976 -16.044 -ZH2 C17 C CR6 0 29.886 -4.867 -18.368 -ZH2 C20 C CR6 0 29.246 -3.656 -20.826 -ZH2 C22 C CR16 0 30.430 -3.329 -20.154 -ZH2 C24 C CR16 0 32.175 -7.145 -11.601 -ZH2 C26 C CH1 0 31.728 -10.192 -5.773 -ZH2 C28 C CH3 0 30.394 -9.557 -5.441 -ZH2 O01 O O 0 29.489 -12.106 -7.336 -ZH2 C02 C C 0 30.602 -12.225 -6.825 -ZH2 N03 N NH1 0 30.974 -13.269 -6.107 -ZH2 O04 O OH1 0 30.099 -14.329 -5.901 -ZH2 C05 C CH1 0 31.666 -11.131 -6.994 -ZH2 N06 N NH1 0 31.442 -10.369 -8.220 -ZH2 C07 C C 0 32.436 -9.812 -8.931 -ZH2 O08 O O 0 33.617 -9.865 -8.588 -ZH2 C09 C CR6 0 32.052 -9.103 -10.200 -ZH2 C11 C CR16 0 30.904 -9.052 -12.321 -ZH2 C12 C CR6 0 31.363 -7.753 -12.565 -ZH2 C14 C CSP 0 30.782 -6.533 -14.830 -ZH2 C16 C CSP 0 30.214 -5.488 -17.114 -ZH2 C18 C CR16 0 28.706 -5.191 -19.042 -ZH2 C19 C CR16 0 28.388 -4.599 -20.248 -ZH2 N21 N NH2 0 28.933 -3.063 -22.027 -ZH2 C23 C CR16 0 30.740 -3.927 -18.949 -ZH2 C25 C CR16 0 32.514 -7.814 -10.437 -ZH2 O27 O OH1 0 32.199 -10.932 -4.646 -ZH2 H1 H H 0 30.931 -10.590 -11.004 -ZH2 H2 H H 0 31.016 -2.697 -20.531 -ZH2 H3 H H 0 32.494 -6.272 -11.745 -ZH2 H4 H H 0 32.376 -9.476 -5.974 -ZH2 H5 H H 0 30.542 -8.717 -4.971 -ZH2 H6 H H 0 29.879 -10.158 -4.873 -ZH2 H7 H H 0 29.898 -9.384 -6.261 -ZH2 H8 H H 0 31.766 -13.330 -5.737 -ZH2 H9 H H 0 29.538 -14.098 -5.281 -ZH2 H10 H H 0 32.544 -11.585 -7.068 -ZH2 H11 H H 0 30.617 -10.261 -8.486 -ZH2 H12 H H 0 30.357 -9.481 -12.956 -ZH2 H13 H H 0 28.116 -5.823 -18.670 -ZH2 H14 H H 0 27.588 -4.828 -20.688 -ZH2 H15 H H 0 28.407 -3.478 -22.594 -ZH2 H16 H H 0 29.260 -2.273 -22.222 -ZH2 H17 H H 0 31.540 -3.694 -18.512 -ZH2 H18 H H 0 33.060 -7.389 -9.800 -ZH2 H19 H H 0 32.400 -10.398 -4.018 +ZH2 C10 C10 C CR16 0 -1.421 1.544 1.145 +ZH2 C13 C13 C CSP 0 1.898 -0.059 0.616 +ZH2 C15 C15 C CSP 0 4.426 -0.537 0.739 +ZH2 C17 C17 C CR6 0 7.017 -1.015 0.870 +ZH2 C20 C20 C CR6 0 9.778 -1.520 1.012 +ZH2 C22 C22 C CR16 0 9.259 -0.254 1.324 +ZH2 C24 C24 C CR16 0 -0.356 -0.614 -0.194 +ZH2 C26 C26 C CH1 0 -6.501 1.543 -1.678 +ZH2 C28 C28 C CH3 0 -6.340 3.010 -1.341 +ZH2 O01 O01 O O 0 -6.095 -1.652 -1.511 +ZH2 C02 C02 C C 0 -6.643 -0.818 -0.778 +ZH2 N03 N03 N NH1 0 -7.781 -1.046 -0.141 +ZH2 O04 O04 O OH1 0 -8.415 -2.275 -0.281 +ZH2 C05 C05 C CH1 0 -6.017 0.568 -0.580 +ZH2 N06 N06 N NH1 0 -4.562 0.465 -0.500 +ZH2 C07 C07 C C 0 -3.747 1.086 0.387 +ZH2 O08 O08 O O 0 -4.193 1.899 1.207 +ZH2 C09 C09 C CR6 0 -2.271 0.738 0.393 +ZH2 C11 C11 C CR16 0 -0.068 1.293 1.210 +ZH2 C12 C12 C CR6 0 0.488 0.207 0.544 +ZH2 C14 C14 C CSP 0 3.077 -0.283 0.674 +ZH2 C16 C16 C CSP 0 5.606 -0.757 0.797 +ZH2 C18 C18 C CR16 0 7.528 -2.273 0.559 +ZH2 C19 C19 C CR16 0 8.880 -2.527 0.627 +ZH2 N21 N21 N NH2 0 11.140 -1.768 1.082 +ZH2 C23 C23 C CR16 0 7.905 -0.014 1.253 +ZH2 C25 C25 C CR16 0 -1.711 -0.358 -0.259 +ZH2 O27 O27 O OH1 0 -5.812 1.230 -2.889 +ZH2 H1 H1 H H 0 -1.766 2.291 1.601 +ZH2 H2 H2 H H 0 9.846 0.435 1.585 +ZH2 H3 H3 H H 0 0.000 -1.357 -0.653 +ZH2 H4 H4 H H 0 -7.467 1.375 -1.812 +ZH2 H5 H5 H H 0 -6.644 3.548 -2.091 +ZH2 H6 H6 H H 0 -5.404 3.205 -1.162 +ZH2 H7 H7 H H 0 -6.871 3.225 -0.555 +ZH2 H8 H8 H H 0 -8.190 -0.464 0.381 +ZH2 H9 H9 H H 0 -9.275 -2.142 -0.329 +ZH2 H10 H10 H H 0 -6.346 0.910 0.292 +ZH2 H11 H11 H H 0 -4.220 -0.025 -1.135 +ZH2 H12 H12 H H 0 0.487 1.863 1.716 +ZH2 H13 H13 H H 0 6.941 -2.964 0.297 +ZH2 H14 H14 H H 0 9.209 -3.383 0.413 +ZH2 H15 H15 H H 0 11.456 -2.567 0.884 +ZH2 H16 H16 H H 0 11.696 -1.129 1.326 +ZH2 H17 H17 H H 0 7.576 0.845 1.467 +ZH2 H18 H18 H H 0 -2.256 -0.931 -0.766 +ZH2 H19 H19 H H 0 -6.178 1.615 -3.575 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZH2 C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +ZH2 C13 C(C[6a]C[6a]2)(CC) +ZH2 C15 C(CC[6a])(CC) +ZH2 C17 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +ZH2 C20 C[6a](C[6a]C[6a]H)2(NHH){1|C<3>,2|H<1>} +ZH2 C22 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +ZH2 C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +ZH2 C26 C(CCHN)(CH3)(OH)(H) +ZH2 C28 C(CCHO)(H)3 +ZH2 O01 O(CCN) +ZH2 C02 C(CCHN)(NHO)(O) +ZH2 N03 N(CCO)(OH)(H) +ZH2 O04 O(NCH)(H) +ZH2 C05 C(CCHO)(CNO)(NCH)(H) +ZH2 N06 N(CC[6a]O)(CCCH)(H) +ZH2 C07 C(C[6a]C[6a]2)(NCH)(O) +ZH2 O08 O(CC[6a]N) +ZH2 C09 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +ZH2 C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +ZH2 C12 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +ZH2 C14 C(CC[6a])(CC) +ZH2 C16 C(C[6a]C[6a]2)(CC) +ZH2 C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +ZH2 C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<2>,1|C<3>,1|H<1>} +ZH2 N21 N(C[6a]C[6a]2)(H)2 +ZH2 C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +ZH2 C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +ZH2 O27 O(CCCH)(H) +ZH2 H1 H(C[6a]C[6a]2) +ZH2 H2 H(C[6a]C[6a]2) +ZH2 H3 H(C[6a]C[6a]2) +ZH2 H4 H(CCCO) +ZH2 H5 H(CCHH) +ZH2 H6 H(CCHH) +ZH2 H7 H(CCHH) +ZH2 H8 H(NCO) +ZH2 H9 H(ON) +ZH2 H10 H(CCCN) +ZH2 H11 H(NCC) +ZH2 H12 H(C[6a]C[6a]2) +ZH2 H13 H(C[6a]C[6a]2) +ZH2 H14 H(C[6a]C[6a]2) +ZH2 H15 H(NC[6a]H) +ZH2 H16 H(NC[6a]H) +ZH2 H17 H(C[6a]C[6a]2) +ZH2 H18 H(C[6a]C[6a]2) +ZH2 H19 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ZH2 C20 N21 SINGLE n 1.375 0.0178 1.375 0.0178 -ZH2 C20 C22 DOUBLE y 1.396 0.0104 1.396 0.0104 -ZH2 C20 C19 SINGLE y 1.396 0.0104 1.396 0.0104 -ZH2 C22 C23 SINGLE y 1.377 0.0100 1.377 0.0100 -ZH2 C18 C19 DOUBLE y 1.377 0.0100 1.377 0.0100 -ZH2 C17 C23 DOUBLE y 1.394 0.0100 1.394 0.0100 -ZH2 C17 C18 SINGLE y 1.394 0.0100 1.394 0.0100 -ZH2 C17 C16 SINGLE n 1.437 0.0100 1.437 0.0100 -ZH2 C15 C16 TRIPLE n 1.202 0.0100 1.202 0.0100 -ZH2 C15 C14 SINGLE n 1.372 0.0100 1.372 0.0100 -ZH2 C13 C14 TRIPLE n 1.202 0.0100 1.202 0.0100 -ZH2 C13 C12 SINGLE n 1.437 0.0100 1.437 0.0100 -ZH2 C11 C12 SINGLE y 1.396 0.0100 1.396 0.0100 -ZH2 C24 C12 DOUBLE y 1.396 0.0100 1.396 0.0100 -ZH2 C10 C11 DOUBLE y 1.383 0.0120 1.383 0.0120 -ZH2 C24 C25 SINGLE y 1.381 0.0100 1.381 0.0100 -ZH2 C10 C09 SINGLE y 1.385 0.0100 1.385 0.0100 -ZH2 C09 C25 DOUBLE y 1.385 0.0100 1.385 0.0100 -ZH2 C07 C09 SINGLE n 1.502 0.0100 1.502 0.0100 -ZH2 N06 C07 SINGLE n 1.337 0.0101 1.337 0.0101 -ZH2 C07 O08 DOUBLE n 1.230 0.0114 1.230 0.0114 -ZH2 C05 N06 SINGLE n 1.456 0.0100 1.456 0.0100 -ZH2 O01 C02 DOUBLE n 1.229 0.0102 1.229 0.0102 -ZH2 C02 C05 SINGLE n 1.532 0.0100 1.532 0.0100 -ZH2 C02 N03 SINGLE n 1.318 0.0100 1.318 0.0100 -ZH2 C26 C05 SINGLE n 1.539 0.0100 1.539 0.0100 -ZH2 N03 O04 SINGLE n 1.389 0.0110 1.389 0.0110 -ZH2 C26 C28 SINGLE n 1.513 0.0100 1.513 0.0100 -ZH2 C26 O27 SINGLE n 1.428 0.0100 1.428 0.0100 -ZH2 C10 H1 SINGLE n 1.082 0.0130 0.941 0.0168 -ZH2 C22 H2 SINGLE n 1.082 0.0130 0.941 0.0138 -ZH2 C24 H3 SINGLE n 1.082 0.0130 0.941 0.0168 -ZH2 C26 H4 SINGLE n 1.089 0.0100 0.987 0.0200 -ZH2 C28 H5 SINGLE n 1.089 0.0100 0.974 0.0145 -ZH2 C28 H6 SINGLE n 1.089 0.0100 0.974 0.0145 -ZH2 C28 H7 SINGLE n 1.089 0.0100 0.974 0.0145 -ZH2 N03 H8 SINGLE n 1.016 0.0100 0.875 0.0200 -ZH2 O04 H9 SINGLE n 0.970 0.0120 0.867 0.0200 -ZH2 C05 H10 SINGLE n 1.089 0.0100 0.991 0.0200 -ZH2 N06 H11 SINGLE n 1.016 0.0100 0.872 0.0200 -ZH2 C11 H12 SINGLE n 1.082 0.0130 0.941 0.0168 -ZH2 C18 H13 SINGLE n 1.082 0.0130 0.941 0.0168 -ZH2 C19 H14 SINGLE n 1.082 0.0130 0.941 0.0138 -ZH2 N21 H15 SINGLE n 1.016 0.0100 0.877 0.0200 -ZH2 N21 H16 SINGLE n 1.016 0.0100 0.877 0.0200 -ZH2 C23 H17 SINGLE n 1.082 0.0130 0.941 0.0168 -ZH2 C25 H18 SINGLE n 1.082 0.0130 0.941 0.0168 -ZH2 O27 H19 SINGLE n 0.970 0.0120 0.848 0.0200 +ZH2 C20 N21 SINGLE n 1.376 0.0200 1.376 0.0200 +ZH2 C20 C22 DOUBLE y 1.402 0.0100 1.402 0.0100 +ZH2 C20 C19 SINGLE y 1.402 0.0100 1.402 0.0100 +ZH2 C22 C23 SINGLE y 1.377 0.0100 1.377 0.0100 +ZH2 C18 C19 DOUBLE y 1.377 0.0100 1.377 0.0100 +ZH2 C17 C23 DOUBLE y 1.393 0.0121 1.393 0.0121 +ZH2 C17 C18 SINGLE y 1.393 0.0121 1.393 0.0121 +ZH2 C17 C16 SINGLE n 1.436 0.0100 1.436 0.0100 +ZH2 C15 C16 TRIPLE n 1.202 0.0177 1.202 0.0177 +ZH2 C15 C14 SINGLE n 1.375 0.0107 1.375 0.0107 +ZH2 C13 C14 TRIPLE n 1.202 0.0177 1.202 0.0177 +ZH2 C13 C12 SINGLE n 1.436 0.0100 1.436 0.0100 +ZH2 C11 C12 SINGLE y 1.393 0.0121 1.393 0.0121 +ZH2 C24 C12 DOUBLE y 1.393 0.0121 1.393 0.0121 +ZH2 C10 C11 DOUBLE y 1.378 0.0100 1.378 0.0100 +ZH2 C24 C25 SINGLE y 1.381 0.0100 1.381 0.0100 +ZH2 C10 C09 SINGLE y 1.386 0.0100 1.386 0.0100 +ZH2 C09 C25 DOUBLE y 1.386 0.0100 1.386 0.0100 +ZH2 C07 C09 SINGLE n 1.501 0.0108 1.501 0.0108 +ZH2 N06 C07 SINGLE n 1.336 0.0139 1.336 0.0139 +ZH2 C07 O08 DOUBLE n 1.230 0.0143 1.230 0.0143 +ZH2 C05 N06 SINGLE n 1.454 0.0100 1.454 0.0100 +ZH2 O01 C02 DOUBLE n 1.235 0.0159 1.235 0.0159 +ZH2 C02 C05 SINGLE n 1.528 0.0111 1.528 0.0111 +ZH2 C02 N03 SINGLE n 1.318 0.0100 1.318 0.0100 +ZH2 C26 C05 SINGLE n 1.540 0.0100 1.540 0.0100 +ZH2 N03 O04 SINGLE n 1.389 0.0140 1.389 0.0140 +ZH2 C26 C28 SINGLE n 1.508 0.0116 1.508 0.0116 +ZH2 C26 O27 SINGLE n 1.426 0.0100 1.426 0.0100 +ZH2 C10 H1 SINGLE n 1.085 0.0150 0.942 0.0169 +ZH2 C22 H2 SINGLE n 1.085 0.0150 0.942 0.0140 +ZH2 C24 H3 SINGLE n 1.085 0.0150 0.943 0.0163 +ZH2 C26 H4 SINGLE n 1.092 0.0100 0.988 0.0200 +ZH2 C28 H5 SINGLE n 1.092 0.0100 0.972 0.0156 +ZH2 C28 H6 SINGLE n 1.092 0.0100 0.972 0.0156 +ZH2 C28 H7 SINGLE n 1.092 0.0100 0.972 0.0156 +ZH2 N03 H8 SINGLE n 1.013 0.0120 0.878 0.0200 +ZH2 O04 H9 SINGLE n 0.972 0.0180 0.871 0.0200 +ZH2 C05 H10 SINGLE n 1.092 0.0100 0.991 0.0200 +ZH2 N06 H11 SINGLE n 1.013 0.0120 0.876 0.0200 +ZH2 C11 H12 SINGLE n 1.085 0.0150 0.943 0.0163 +ZH2 C18 H13 SINGLE n 1.085 0.0150 0.944 0.0152 +ZH2 C19 H14 SINGLE n 1.085 0.0150 0.942 0.0140 +ZH2 N21 H15 SINGLE n 1.013 0.0120 0.880 0.0200 +ZH2 N21 H16 SINGLE n 1.013 0.0120 0.880 0.0200 +ZH2 C23 H17 SINGLE n 1.085 0.0150 0.944 0.0152 +ZH2 C25 H18 SINGLE n 1.085 0.0150 0.942 0.0169 +ZH2 O27 H19 SINGLE n 0.972 0.0180 0.864 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -133,81 +186,82 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ZH2 C11 C10 C09 120.531 1.50 -ZH2 C11 C10 H1 119.637 1.50 -ZH2 C09 C10 H1 119.831 1.50 -ZH2 C14 C13 C12 176.997 1.60 -ZH2 C16 C15 C14 178.912 1.50 -ZH2 C23 C17 C18 118.374 1.50 -ZH2 C23 C17 C16 120.813 1.50 -ZH2 C18 C17 C16 120.813 1.50 -ZH2 N21 C20 C22 120.846 1.50 -ZH2 N21 C20 C19 120.846 1.50 -ZH2 C22 C20 C19 118.308 1.50 -ZH2 C20 C22 C23 120.441 1.50 -ZH2 C20 C22 H2 119.492 1.50 -ZH2 C23 C22 H2 120.067 1.50 -ZH2 C12 C24 C25 120.739 1.50 -ZH2 C12 C24 H3 119.678 1.50 -ZH2 C25 C24 H3 119.576 1.50 -ZH2 C05 C26 C28 112.076 1.65 -ZH2 C05 C26 O27 108.919 1.50 -ZH2 C05 C26 H4 108.267 2.06 -ZH2 C28 C26 O27 109.779 2.11 -ZH2 C28 C26 H4 108.799 1.50 -ZH2 O27 C26 H4 108.878 1.50 -ZH2 C26 C28 H5 109.564 1.50 -ZH2 C26 C28 H6 109.564 1.50 -ZH2 C26 C28 H7 109.564 1.50 -ZH2 H5 C28 H6 109.425 1.50 -ZH2 H5 C28 H7 109.425 1.50 -ZH2 H6 C28 H7 109.425 1.50 -ZH2 O01 C02 C05 120.878 1.50 -ZH2 O01 C02 N03 123.949 1.50 -ZH2 C05 C02 N03 115.173 1.50 -ZH2 C02 N03 O04 120.051 1.50 -ZH2 C02 N03 H8 122.120 2.48 -ZH2 O04 N03 H8 117.829 2.59 -ZH2 N03 O04 H9 108.051 2.18 -ZH2 N06 C05 C02 110.342 2.62 -ZH2 N06 C05 C26 111.308 2.28 -ZH2 N06 C05 H10 108.209 1.50 -ZH2 C02 C05 C26 111.511 2.91 -ZH2 C02 C05 H10 108.061 1.50 -ZH2 C26 C05 H10 108.179 1.50 -ZH2 C07 N06 C05 121.852 1.50 -ZH2 C07 N06 H11 119.360 1.94 -ZH2 C05 N06 H11 118.788 1.91 -ZH2 C09 C07 N06 116.740 1.50 -ZH2 C09 C07 O08 120.865 1.50 -ZH2 N06 C07 O08 122.394 1.50 -ZH2 C10 C09 C25 118.961 1.50 -ZH2 C10 C09 C07 120.519 2.80 -ZH2 C25 C09 C07 120.519 2.80 -ZH2 C12 C11 C10 120.739 1.50 -ZH2 C12 C11 H12 119.678 1.50 -ZH2 C10 C11 H12 119.576 1.50 -ZH2 C13 C12 C11 120.744 1.50 -ZH2 C13 C12 C24 120.744 1.50 -ZH2 C11 C12 C24 118.511 1.50 -ZH2 C15 C14 C13 178.912 1.50 -ZH2 C17 C16 C15 176.997 1.60 -ZH2 C19 C18 C17 121.218 1.50 -ZH2 C19 C18 H13 119.221 1.50 -ZH2 C17 C18 H13 119.561 1.50 -ZH2 C20 C19 C18 120.441 1.50 -ZH2 C20 C19 H14 119.492 1.50 -ZH2 C18 C19 H14 120.067 1.50 -ZH2 C20 N21 H15 119.811 2.73 -ZH2 C20 N21 H16 119.811 2.73 -ZH2 H15 N21 H16 120.379 3.00 -ZH2 C22 C23 C17 121.218 1.50 -ZH2 C22 C23 H17 119.221 1.50 -ZH2 C17 C23 H17 119.561 1.50 -ZH2 C24 C25 C09 120.531 1.50 -ZH2 C24 C25 H18 119.637 1.50 -ZH2 C09 C25 H18 119.831 1.50 -ZH2 C26 O27 H19 109.608 2.55 +ZH2 C11 C10 C09 120.512 1.50 +ZH2 C11 C10 H1 119.651 1.50 +ZH2 C09 C10 H1 119.837 1.50 +ZH2 C14 C13 C12 180.000 3.00 +ZH2 C16 C15 C14 180.000 3.00 +ZH2 C23 C17 C18 118.485 1.50 +ZH2 C23 C17 C16 120.757 1.50 +ZH2 C18 C17 C16 120.757 1.50 +ZH2 N21 C20 C22 120.803 1.50 +ZH2 N21 C20 C19 120.803 1.50 +ZH2 C22 C20 C19 118.395 1.50 +ZH2 C20 C22 C23 120.510 1.50 +ZH2 C20 C22 H2 119.478 1.50 +ZH2 C23 C22 H2 120.012 1.50 +ZH2 C12 C24 C25 120.682 1.50 +ZH2 C12 C24 H3 119.703 1.50 +ZH2 C25 C24 H3 119.614 1.50 +ZH2 C05 C26 C28 112.541 2.53 +ZH2 C05 C26 O27 109.366 3.00 +ZH2 C05 C26 H4 108.068 3.00 +ZH2 C28 C26 O27 109.974 3.00 +ZH2 C28 C26 H4 109.170 2.61 +ZH2 O27 C26 H4 109.323 1.86 +ZH2 C26 C28 H5 109.532 1.50 +ZH2 C26 C28 H6 109.532 1.50 +ZH2 C26 C28 H7 109.532 1.50 +ZH2 H5 C28 H6 109.425 1.50 +ZH2 H5 C28 H7 109.425 1.50 +ZH2 H6 C28 H7 109.425 1.50 +ZH2 O01 C02 C05 121.040 1.91 +ZH2 O01 C02 N03 123.728 1.50 +ZH2 C05 C02 N03 115.232 1.50 +ZH2 C02 N03 O04 119.607 1.50 +ZH2 C02 N03 H8 122.445 3.00 +ZH2 O04 N03 H8 117.948 3.00 +ZH2 N03 O04 H9 108.689 1.73 +ZH2 N06 C05 C02 110.703 3.00 +ZH2 N06 C05 C26 113.358 1.50 +ZH2 N06 C05 H10 108.164 1.50 +ZH2 C02 C05 C26 111.013 1.50 +ZH2 C02 C05 H10 108.054 1.98 +ZH2 C26 C05 H10 107.919 1.50 +ZH2 C07 N06 C05 121.773 3.00 +ZH2 C07 N06 H11 119.404 3.00 +ZH2 C05 N06 H11 118.823 3.00 +ZH2 C09 C07 N06 116.715 1.52 +ZH2 C09 C07 O08 120.984 1.50 +ZH2 N06 C07 O08 122.301 1.57 +ZH2 C10 C09 C25 119.016 1.50 +ZH2 C10 C09 C07 120.492 3.00 +ZH2 C25 C09 C07 120.492 3.00 +ZH2 C12 C11 C10 120.682 1.50 +ZH2 C12 C11 H12 119.703 1.50 +ZH2 C10 C11 H12 119.614 1.50 +ZH2 C13 C12 C11 120.702 1.50 +ZH2 C13 C12 C24 120.702 1.50 +ZH2 C11 C12 C24 118.596 1.50 +ZH2 C15 C14 C13 180.000 3.00 +ZH2 C17 C16 C15 180.000 3.00 +ZH2 C19 C18 C17 121.050 1.50 +ZH2 C19 C18 H13 119.309 1.50 +ZH2 C17 C18 H13 119.642 1.50 +ZH2 C20 C19 C18 120.510 1.50 +ZH2 C20 C19 H14 119.478 1.50 +ZH2 C18 C19 H14 120.012 1.50 +ZH2 C20 N21 H15 119.681 3.00 +ZH2 C20 N21 H16 119.681 3.00 +ZH2 H15 N21 H16 120.637 3.00 +ZH2 C22 C23 C17 121.050 1.50 +ZH2 C22 C23 H17 119.309 1.50 +ZH2 C17 C23 H17 119.642 1.50 +ZH2 C24 C25 C09 120.512 1.50 +ZH2 C24 C25 H18 119.651 1.50 +ZH2 C09 C25 H18 119.837 1.50 +ZH2 C26 O27 H19 109.544 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -218,32 +272,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ZH2 const_47 C07 C09 C10 C11 180.000 10.0 2 -ZH2 const_sp2_sp2_1 C09 C10 C11 C12 0.000 5.0 2 -ZH2 sp2_sp2_15 O01 C02 N03 O04 0.000 5.0 2 -ZH2 sp2_sp3_7 O01 C02 C05 N06 0.000 10.0 6 -ZH2 sp2_sp3_1 C07 N06 C05 C02 0.000 10.0 6 -ZH2 sp2_sp2_11 O08 C07 N06 C05 0.000 5.0 2 -ZH2 sp2_sp2_5 N06 C07 C09 C10 180.000 5.0 2 -ZH2 const_19 C07 C09 C25 C24 180.000 10.0 2 -ZH2 const_sp2_sp2_6 C10 C11 C12 C13 180.000 5.0 2 -ZH2 other_tor_6 C14 C13 C12 C11 90.000 10.0 1 -ZH2 other_tor_5 C12 C13 C14 C15 180.000 10.0 1 -ZH2 const_37 C17 C18 C19 C20 0.000 10.0 2 -ZH2 other_tor_4 C13 C14 C15 C16 180.000 10.0 1 -ZH2 other_tor_3 C14 C15 C16 C17 180.000 10.0 1 -ZH2 other_tor_1 C15 C16 C17 C23 90.000 10.0 1 -ZH2 const_43 C16 C17 C18 C19 180.000 10.0 2 -ZH2 const_23 C16 C17 C23 C22 180.000 10.0 2 -ZH2 const_34 C18 C19 C20 N21 180.000 10.0 2 -ZH2 sp2_sp2_1 C22 C20 N21 H15 180.000 5.0 2 -ZH2 const_31 N21 C20 C22 C23 180.000 10.0 2 -ZH2 const_25 C20 C22 C23 C17 0.000 10.0 2 -ZH2 const_11 C13 C12 C24 C25 180.000 10.0 2 -ZH2 const_13 C12 C24 C25 C09 0.000 10.0 2 -ZH2 sp3_sp3_1 N06 C05 C26 C28 180.000 10.0 3 -ZH2 sp3_sp3_19 C05 C26 O27 H19 180.000 10.0 3 -ZH2 sp3_sp3_10 C05 C26 C28 H5 180.000 10.0 3 +ZH2 const_0 C07 C09 C10 C11 180.000 0.0 1 +ZH2 const_1 C09 C10 C11 C12 0.000 0.0 1 +ZH2 sp2_sp2_1 O01 C02 N03 O04 0.000 5.0 2 +ZH2 sp2_sp3_1 O01 C02 C05 N06 0.000 20.0 6 +ZH2 sp2_sp3_2 C07 N06 C05 C02 0.000 20.0 6 +ZH2 sp2_sp2_2 O08 C07 N06 C05 0.000 5.0 2 +ZH2 sp2_sp2_3 N06 C07 C09 C10 180.000 5.0 2 +ZH2 const_2 C07 C09 C25 C24 180.000 0.0 1 +ZH2 const_3 C10 C11 C12 C13 180.000 0.0 1 +ZH2 const_4 C17 C18 C19 C20 0.000 0.0 1 +ZH2 const_5 C16 C17 C18 C19 180.000 0.0 1 +ZH2 const_6 C16 C17 C23 C22 180.000 0.0 1 +ZH2 const_7 C18 C19 C20 N21 180.000 0.0 1 +ZH2 sp2_sp2_4 C22 C20 N21 H15 180.000 5.0 2 +ZH2 const_8 N21 C20 C22 C23 180.000 0.0 1 +ZH2 const_9 C20 C22 C23 C17 0.000 0.0 1 +ZH2 const_10 C13 C12 C24 C25 180.000 0.0 1 +ZH2 const_11 C12 C24 C25 C09 0.000 0.0 1 +ZH2 sp3_sp3_1 N06 C05 C26 C28 180.000 10.0 3 +ZH2 sp3_sp3_2 C05 C26 O27 H19 180.000 10.0 3 +ZH2 sp3_sp3_3 C05 C26 C28 H5 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -252,76 +302,97 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -ZH2 chir_1 C26 O27 C05 C28 negative -ZH2 chir_2 C05 N06 C02 C26 positive +ZH2 chir_1 C26 O27 C05 C28 negative +ZH2 chir_2 C05 N06 C02 C26 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ZH2 plan-1 C07 0.020 -ZH2 plan-1 C09 0.020 -ZH2 plan-1 C10 0.020 -ZH2 plan-1 C11 0.020 -ZH2 plan-1 C12 0.020 -ZH2 plan-1 C13 0.020 -ZH2 plan-1 C24 0.020 -ZH2 plan-1 C25 0.020 -ZH2 plan-1 H1 0.020 -ZH2 plan-1 H12 0.020 -ZH2 plan-1 H18 0.020 -ZH2 plan-1 H3 0.020 -ZH2 plan-2 C16 0.020 -ZH2 plan-2 C17 0.020 -ZH2 plan-2 C18 0.020 -ZH2 plan-2 C19 0.020 -ZH2 plan-2 C20 0.020 -ZH2 plan-2 C22 0.020 -ZH2 plan-2 C23 0.020 -ZH2 plan-2 H13 0.020 -ZH2 plan-2 H14 0.020 -ZH2 plan-2 H17 0.020 -ZH2 plan-2 H2 0.020 -ZH2 plan-2 N21 0.020 -ZH2 plan-3 C02 0.020 -ZH2 plan-3 C05 0.020 -ZH2 plan-3 N03 0.020 -ZH2 plan-3 O01 0.020 -ZH2 plan-4 C02 0.020 -ZH2 plan-4 H8 0.020 -ZH2 plan-4 N03 0.020 -ZH2 plan-4 O04 0.020 -ZH2 plan-5 C05 0.020 -ZH2 plan-5 C07 0.020 -ZH2 plan-5 H11 0.020 -ZH2 plan-5 N06 0.020 -ZH2 plan-6 C07 0.020 -ZH2 plan-6 C09 0.020 -ZH2 plan-6 N06 0.020 -ZH2 plan-6 O08 0.020 -ZH2 plan-7 C20 0.020 -ZH2 plan-7 H15 0.020 -ZH2 plan-7 H16 0.020 -ZH2 plan-7 N21 0.020 +ZH2 plan-1 C07 0.020 +ZH2 plan-1 C09 0.020 +ZH2 plan-1 C10 0.020 +ZH2 plan-1 C11 0.020 +ZH2 plan-1 C12 0.020 +ZH2 plan-1 C13 0.020 +ZH2 plan-1 C24 0.020 +ZH2 plan-1 C25 0.020 +ZH2 plan-1 H1 0.020 +ZH2 plan-1 H12 0.020 +ZH2 plan-1 H18 0.020 +ZH2 plan-1 H3 0.020 +ZH2 plan-2 C16 0.020 +ZH2 plan-2 C17 0.020 +ZH2 plan-2 C18 0.020 +ZH2 plan-2 C19 0.020 +ZH2 plan-2 C20 0.020 +ZH2 plan-2 C22 0.020 +ZH2 plan-2 C23 0.020 +ZH2 plan-2 H13 0.020 +ZH2 plan-2 H14 0.020 +ZH2 plan-2 H17 0.020 +ZH2 plan-2 H2 0.020 +ZH2 plan-2 N21 0.020 +ZH2 plan-3 C02 0.020 +ZH2 plan-3 C05 0.020 +ZH2 plan-3 N03 0.020 +ZH2 plan-3 O01 0.020 +ZH2 plan-4 C02 0.020 +ZH2 plan-4 H8 0.020 +ZH2 plan-4 N03 0.020 +ZH2 plan-4 O04 0.020 +ZH2 plan-5 C05 0.020 +ZH2 plan-5 C07 0.020 +ZH2 plan-5 H11 0.020 +ZH2 plan-5 N06 0.020 +ZH2 plan-6 C07 0.020 +ZH2 plan-6 C09 0.020 +ZH2 plan-6 N06 0.020 +ZH2 plan-6 O08 0.020 +ZH2 plan-7 C20 0.020 +ZH2 plan-7 H15 0.020 +ZH2 plan-7 H16 0.020 +ZH2 plan-7 N21 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ZH2 ring-1 C10 YES +ZH2 ring-1 C24 YES +ZH2 ring-1 C09 YES +ZH2 ring-1 C11 YES +ZH2 ring-1 C12 YES +ZH2 ring-1 C25 YES +ZH2 ring-2 C17 YES +ZH2 ring-2 C20 YES +ZH2 ring-2 C22 YES +ZH2 ring-2 C18 YES +ZH2 ring-2 C19 YES +ZH2 ring-2 C23 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -ZH2 SMILES ACDLabs 12.01 c2c(C(NC(C(O)C)C(=O)NO)=O)ccc(C#CC#Cc1ccc(cc1)N)c2 -ZH2 InChI InChI 1.03 InChI=1S/C21H19N3O4/c1-14(25)19(21(27)24-28)23-20(26)17-10-6-15(7-11-17)4-2-3-5-16-8-12-18(22)13-9-16/h6-14,19,25,28H,22H2,1H3,(H,23,26)(H,24,27)/t14-,19+/m1/s1 -ZH2 InChIKey InChI 1.03 SNVYDNOGPYZQEV-KUHUBIRLSA-N -ZH2 SMILES_CANONICAL CACTVS 3.385 C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO -ZH2 SMILES CACTVS 3.385 C[CH](O)[CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO -ZH2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C[C@H]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)O -ZH2 SMILES "OpenEye OEToolkits" 1.7.6 CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)O +ZH2 SMILES ACDLabs 12.01 "c2c(C(NC(C(O)C)C(=O)NO)=O)ccc(C#CC#Cc1ccc(cc1)N)c2" +ZH2 InChI InChI 1.03 "InChI=1S/C21H19N3O4/c1-14(25)19(21(27)24-28)23-20(26)17-10-6-15(7-11-17)4-2-3-5-16-8-12-18(22)13-9-16/h6-14,19,25,28H,22H2,1H3,(H,23,26)(H,24,27)/t14-,19+/m1/s1" +ZH2 InChIKey InChI 1.03 SNVYDNOGPYZQEV-KUHUBIRLSA-N +ZH2 SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO" +ZH2 SMILES CACTVS 3.385 "C[CH](O)[CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO" +ZH2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)O" +ZH2 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)O" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ZH2 acedrg 243 "dictionary generator" -ZH2 acedrg_database 11 "data source" -ZH2 rdkit 2017.03.2 "Chemoinformatics tool" -ZH2 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZH2 acedrg 326 "dictionary generator" +ZH2 acedrg_database 12 "data source" +ZH2 rdkit 2023.03.3 "Chemoinformatics tool" +ZH2 servalcat 0.4.120 'optimization tool' diff --git a/z/ZH4.cif b/z/ZH4.cif index 487e07a28..78a2d2664 100644 --- a/z/ZH4.cif +++ b/z/ZH4.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,120 +7,172 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ZH4 ZH4 4-[4-(3-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hydroxy-1-nitroso-1-oxobutan-2-yl]benzamide NON-POLYMER 45 28 . -# +ZH4 ZH4 "4-[4-(3-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hydroxy-1-nitroso-1-oxobutan-2-yl]benzamide" NON-POLYMER 45 28 . + data_comp_ZH4 -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ZH4 C10 C CR16 0 32.402 -7.815 -8.760 -ZH4 C13 C CSP 0 31.001 -7.070 -12.146 -ZH4 C15 C CSP 0 30.465 -5.980 -14.418 -ZH4 C17 C CR6 0 29.910 -4.884 -16.752 -ZH4 C20 C CR16 0 29.357 -3.680 -19.202 -ZH4 C21 C CR6 0 30.421 -3.199 -18.430 -ZH4 C22 C CR16 0 30.692 -3.809 -17.200 -ZH4 C24 C CR16 0 30.913 -9.083 -10.722 -ZH4 C26 C CH1 0 31.493 -10.375 -4.157 -ZH4 C28 C CH3 0 30.116 -9.810 -3.874 -ZH4 O01 O O 0 29.399 -12.233 -5.788 -ZH4 C02 C C 0 30.534 -12.385 -5.337 -ZH4 N03 N N 0 30.918 -13.491 -4.778 -ZH4 O04 O O 0 30.155 -14.511 -4.649 -ZH4 C05 C CH1 0 31.550 -11.252 -5.427 -ZH4 N06 N NH1 0 31.341 -10.459 -6.634 -ZH4 C07 C C 0 32.337 -9.838 -7.287 -ZH4 O08 O O 0 33.503 -9.843 -6.892 -ZH4 C09 C CR6 0 31.978 -9.122 -8.559 -ZH4 C11 C CR16 0 32.083 -7.140 -9.931 -ZH4 C12 C CR6 0 31.332 -7.764 -10.932 -ZH4 C14 C CSP 0 30.751 -6.545 -13.200 -ZH4 C16 C CSP 0 30.193 -5.507 -15.488 -ZH4 C18 C CR16 0 28.854 -5.345 -17.541 -ZH4 C19 C CR16 0 28.583 -4.745 -18.756 -ZH4 N23 N NH2 0 31.188 -2.145 -18.870 -ZH4 C25 C CR16 0 31.237 -9.750 -9.553 -ZH4 O27 O OH1 0 31.935 -11.145 -3.039 -ZH4 H10 H H 0 32.907 -7.380 -8.096 -ZH4 H20 H H 0 29.167 -3.275 -20.032 -ZH4 H22 H H 0 31.407 -3.492 -16.673 -ZH4 H24 H H 0 30.408 -9.522 -11.383 -ZH4 H26 H H 0 32.119 -9.622 -4.287 -ZH4 H28 H H 0 30.203 -8.975 -3.380 -ZH4 H28A H H 0 29.605 -10.447 -3.343 -ZH4 H28B H H 0 29.651 -9.641 -4.713 -ZH4 H05 H H 0 32.449 -11.663 -5.473 -ZH4 HN06 H H 0 30.522 -10.374 -6.928 -ZH4 H11 H H 0 32.375 -6.253 -10.051 -ZH4 H18 H H 0 28.326 -6.065 -17.245 -ZH4 H19 H H 0 27.874 -5.056 -19.283 -ZH4 HN23 H H 0 31.599 -1.632 -18.289 -ZH4 HN2A H H 0 31.263 -1.990 -19.730 -ZH4 H25 H H 0 30.945 -10.636 -9.428 -ZH4 HO27 H H 0 32.076 -10.633 -2.378 +ZH4 C10 C10 C CR16 0 -1.966 1.492 -1.267 +ZH4 C13 C13 C CSP 0 1.531 0.705 -0.257 +ZH4 C15 C15 C CSP 0 4.106 0.718 -0.149 +ZH4 C17 C17 C CR6 0 6.746 0.707 -0.058 +ZH4 C20 C20 C CR16 0 9.513 0.684 0.042 +ZH4 C21 C21 C CR6 0 8.797 -0.115 0.927 +ZH4 C22 C22 C CR16 0 7.411 -0.099 0.871 +ZH4 C24 C24 C CR16 0 -0.641 -0.202 0.452 +ZH4 C26 C26 C CH1 0 -6.778 -1.745 0.350 +ZH4 C28 C28 C CH3 0 -6.437 -2.572 -0.871 +ZH4 O01 O01 O O 0 -6.584 0.725 2.368 +ZH4 C02 C02 C C 0 -7.155 0.534 1.324 +ZH4 N03 N03 N N20 0 -8.395 0.999 1.160 +ZH4 O04 O04 O O 0 -9.089 0.825 0.103 +ZH4 C05 C05 C CH1 0 -6.417 -0.245 0.239 +ZH4 N06 N06 N NH1 0 -4.983 0.027 0.305 +ZH4 C07 C07 C C 0 -4.220 0.651 -0.628 +ZH4 O08 O08 O O 0 -4.728 1.179 -1.625 +ZH4 C09 C09 C CR6 0 -2.713 0.632 -0.468 +ZH4 C11 C11 C CR16 0 -0.590 1.527 -1.191 +ZH4 C12 C12 C CR6 0 0.097 0.678 -0.331 +ZH4 C14 C14 C CSP 0 2.732 0.716 -0.204 +ZH4 C16 C16 C CSP 0 5.308 0.714 -0.106 +ZH4 C18 C18 C CR16 0 7.483 1.501 -0.937 +ZH4 C19 C19 C CR16 0 8.861 1.484 -0.881 +ZH4 N23 N23 N NH2 0 9.457 -0.915 1.850 +ZH4 C25 C25 C CR16 0 -2.019 -0.231 0.376 +ZH4 O27 O27 O OH1 0 -6.132 -2.277 1.508 +ZH4 H10 H10 H H 0 -2.403 2.085 -1.852 +ZH4 H20 H20 H H 0 10.454 0.679 0.074 +ZH4 H22 H22 H H 0 6.920 -0.638 1.468 +ZH4 H24 H24 H H 0 -0.195 -0.788 1.042 +ZH4 H26 H26 H H 0 -7.757 -1.801 0.480 +ZH4 H28 H28 H H 0 -6.690 -3.497 -0.715 +ZH4 H28A H28A H H 0 -5.481 -2.524 -1.043 +ZH4 H28B H28B H H 0 -6.922 -2.231 -1.643 +ZH4 H05 H05 H H 0 -6.752 0.079 -0.635 +ZH4 HN06 HN06 H H 0 -4.624 -0.198 1.068 +ZH4 H11 H11 H H 0 -0.110 2.131 -1.732 +ZH4 H18 H18 H H 0 7.041 2.046 -1.567 +ZH4 H19 H19 H H 0 9.363 2.020 -1.474 +ZH4 HN23 HN23 H H 0 8.999 -1.420 2.409 +ZH4 HN2A HN2A H H 0 10.338 -0.922 1.882 +ZH4 H25 H25 H H 0 -2.491 -0.836 0.919 +ZH4 HO27 HO27 H H 0 -6.452 -3.053 1.724 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZH4 C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +ZH4 C13 C(C[6a]C[6a]2)(CC) +ZH4 C15 C(CC[6a])(CC) +ZH4 C17 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,1|H<1>,1|N<3>} +ZH4 C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZH4 C21 C[6a](C[6a]C[6a]H)2(NHH){1|C<2>,1|C<3>,1|H<1>} +ZH4 C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZH4 C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +ZH4 C26 C(CCHN)(CH3)(OH)(H) +ZH4 C28 C(CCHO)(H)3 +ZH4 O01 O(CCN) +ZH4 C02 C(CCHN)(NO)(O) +ZH4 N03 N(CCO)(O) +ZH4 O04 O(NC) +ZH4 C05 C(CCHO)(CNO)(NCH)(H) +ZH4 N06 N(CC[6a]O)(CCCH)(H) +ZH4 C07 C(C[6a]C[6a]2)(NCH)(O) +ZH4 O08 O(CC[6a]N) +ZH4 C09 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +ZH4 C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +ZH4 C12 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +ZH4 C14 C(CC[6a])(CC) +ZH4 C16 C(C[6a]C[6a]2)(CC) +ZH4 C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +ZH4 C19 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|N<3>} +ZH4 N23 N(C[6a]C[6a]2)(H)2 +ZH4 C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +ZH4 O27 O(CCCH)(H) +ZH4 H10 H(C[6a]C[6a]2) +ZH4 H20 H(C[6a]C[6a]2) +ZH4 H22 H(C[6a]C[6a]2) +ZH4 H24 H(C[6a]C[6a]2) +ZH4 H26 H(CCCO) +ZH4 H28 H(CCHH) +ZH4 H28A H(CCHH) +ZH4 H28B H(CCHH) +ZH4 H05 H(CCCN) +ZH4 HN06 H(NCC) +ZH4 H11 H(C[6a]C[6a]2) +ZH4 H18 H(C[6a]C[6a]2) +ZH4 H19 H(C[6a]C[6a]2) +ZH4 HN23 H(NC[6a]H) +ZH4 HN2A H(NC[6a]H) +ZH4 H25 H(C[6a]C[6a]2) +ZH4 HO27 H(OC) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ZH4 C10 C11 DOUBLE y 1.383 0.0120 1.383 0.0120 -ZH4 C10 C09 SINGLE y 1.385 0.0100 1.385 0.0100 -ZH4 C13 C14 TRIPLE n 1.202 0.0100 1.202 0.0100 -ZH4 C13 C12 SINGLE n 1.437 0.0100 1.437 0.0100 -ZH4 C15 C16 TRIPLE n 1.202 0.0100 1.202 0.0100 -ZH4 C15 C14 SINGLE n 1.372 0.0100 1.372 0.0100 -ZH4 C17 C22 DOUBLE y 1.399 0.0100 1.399 0.0100 -ZH4 C17 C18 SINGLE y 1.393 0.0100 1.393 0.0100 -ZH4 C17 C16 SINGLE n 1.437 0.0100 1.437 0.0100 -ZH4 C20 C21 DOUBLE y 1.396 0.0104 1.396 0.0104 -ZH4 C20 C19 SINGLE y 1.387 0.0100 1.387 0.0100 -ZH4 C21 N23 SINGLE n 1.376 0.0195 1.376 0.0195 -ZH4 C21 C22 SINGLE y 1.394 0.0108 1.394 0.0108 -ZH4 C24 C12 DOUBLE y 1.396 0.0100 1.396 0.0100 -ZH4 C24 C25 SINGLE y 1.381 0.0100 1.381 0.0100 -ZH4 C26 C05 SINGLE n 1.541 0.0100 1.541 0.0100 -ZH4 C26 C28 SINGLE n 1.513 0.0100 1.513 0.0100 -ZH4 C26 O27 SINGLE n 1.428 0.0100 1.428 0.0100 -ZH4 O01 C02 DOUBLE n 1.225 0.0199 1.225 0.0199 -ZH4 C02 C05 SINGLE n 1.520 0.0102 1.520 0.0102 -ZH4 C02 N03 SINGLE n 1.288 0.0200 1.288 0.0200 -ZH4 N03 O04 DOUBLE n 1.276 0.0200 1.276 0.0200 -ZH4 C05 N06 SINGLE n 1.454 0.0100 1.454 0.0100 -ZH4 N06 C07 SINGLE n 1.337 0.0101 1.337 0.0101 -ZH4 C07 C09 SINGLE n 1.502 0.0100 1.502 0.0100 -ZH4 C07 O08 DOUBLE n 1.230 0.0114 1.230 0.0114 -ZH4 C09 C25 DOUBLE y 1.385 0.0100 1.385 0.0100 -ZH4 C11 C12 SINGLE y 1.396 0.0100 1.396 0.0100 -ZH4 C18 C19 DOUBLE y 1.379 0.0100 1.379 0.0100 -ZH4 C10 H10 SINGLE n 1.082 0.0130 0.941 0.0168 -ZH4 C20 H20 SINGLE n 1.082 0.0130 0.943 0.0178 -ZH4 C22 H22 SINGLE n 1.082 0.0130 0.943 0.0189 -ZH4 C24 H24 SINGLE n 1.082 0.0130 0.941 0.0168 -ZH4 C26 H26 SINGLE n 1.089 0.0100 0.987 0.0200 -ZH4 C28 H28 SINGLE n 1.089 0.0100 0.974 0.0145 -ZH4 C28 H28A SINGLE n 1.089 0.0100 0.974 0.0145 -ZH4 C28 H28B SINGLE n 1.089 0.0100 0.974 0.0145 -ZH4 C05 H05 SINGLE n 1.089 0.0100 0.989 0.0198 -ZH4 N06 HN06 SINGLE n 1.016 0.0100 0.872 0.0200 -ZH4 C11 H11 SINGLE n 1.082 0.0130 0.941 0.0168 -ZH4 C18 H18 SINGLE n 1.082 0.0130 0.941 0.0168 -ZH4 C19 H19 SINGLE n 1.082 0.0130 0.937 0.0100 -ZH4 N23 HN23 SINGLE n 1.016 0.0100 0.877 0.0200 -ZH4 N23 HN2A SINGLE n 1.016 0.0100 0.877 0.0200 -ZH4 C25 H25 SINGLE n 1.082 0.0130 0.941 0.0168 -ZH4 O27 HO27 SINGLE n 0.970 0.0120 0.848 0.0200 +ZH4 C10 C11 DOUBLE y 1.378 0.0100 1.378 0.0100 +ZH4 C10 C09 SINGLE y 1.386 0.0100 1.386 0.0100 +ZH4 C13 C14 TRIPLE n 1.202 0.0177 1.202 0.0177 +ZH4 C13 C12 SINGLE n 1.436 0.0100 1.436 0.0100 +ZH4 C15 C16 TRIPLE n 1.202 0.0177 1.202 0.0177 +ZH4 C15 C14 SINGLE n 1.375 0.0107 1.375 0.0107 +ZH4 C17 C22 DOUBLE y 1.398 0.0100 1.398 0.0100 +ZH4 C17 C18 SINGLE y 1.396 0.0100 1.396 0.0100 +ZH4 C17 C16 SINGLE n 1.438 0.0100 1.438 0.0100 +ZH4 C20 C21 DOUBLE y 1.389 0.0100 1.389 0.0100 +ZH4 C20 C19 SINGLE y 1.385 0.0100 1.385 0.0100 +ZH4 C21 N23 SINGLE n 1.379 0.0177 1.379 0.0177 +ZH4 C21 C22 SINGLE y 1.384 0.0100 1.384 0.0100 +ZH4 C24 C12 DOUBLE y 1.393 0.0121 1.393 0.0121 +ZH4 C24 C25 SINGLE y 1.381 0.0100 1.381 0.0100 +ZH4 C26 C05 SINGLE n 1.540 0.0100 1.540 0.0100 +ZH4 C26 C28 SINGLE n 1.508 0.0116 1.508 0.0116 +ZH4 C26 O27 SINGLE n 1.426 0.0100 1.426 0.0100 +ZH4 O01 C02 DOUBLE n 1.203 0.0145 1.203 0.0145 +ZH4 C02 C05 SINGLE n 1.518 0.0113 1.518 0.0113 +ZH4 C02 N03 SINGLE n 1.314 0.0200 1.314 0.0200 +ZH4 N03 O04 DOUBLE n 1.269 0.0200 1.269 0.0200 +ZH4 C05 N06 SINGLE n 1.454 0.0100 1.454 0.0100 +ZH4 N06 C07 SINGLE n 1.336 0.0139 1.336 0.0139 +ZH4 C07 C09 SINGLE n 1.501 0.0108 1.501 0.0108 +ZH4 C07 O08 DOUBLE n 1.230 0.0143 1.230 0.0143 +ZH4 C09 C25 DOUBLE y 1.386 0.0100 1.386 0.0100 +ZH4 C11 C12 SINGLE y 1.393 0.0121 1.393 0.0121 +ZH4 C18 C19 DOUBLE y 1.381 0.0100 1.381 0.0100 +ZH4 C10 H10 SINGLE n 1.085 0.0150 0.942 0.0169 +ZH4 C20 H20 SINGLE n 1.085 0.0150 0.942 0.0189 +ZH4 C22 H22 SINGLE n 1.085 0.0150 0.943 0.0181 +ZH4 C24 H24 SINGLE n 1.085 0.0150 0.943 0.0163 +ZH4 C26 H26 SINGLE n 1.092 0.0100 0.988 0.0200 +ZH4 C28 H28 SINGLE n 1.092 0.0100 0.972 0.0156 +ZH4 C28 H28A SINGLE n 1.092 0.0100 0.972 0.0156 +ZH4 C28 H28B SINGLE n 1.092 0.0100 0.972 0.0156 +ZH4 C05 H05 SINGLE n 1.092 0.0100 0.991 0.0200 +ZH4 N06 HN06 SINGLE n 1.013 0.0120 0.876 0.0200 +ZH4 C11 H11 SINGLE n 1.085 0.0150 0.943 0.0163 +ZH4 C18 H18 SINGLE n 1.085 0.0150 0.943 0.0163 +ZH4 C19 H19 SINGLE n 1.085 0.0150 0.944 0.0135 +ZH4 N23 HN23 SINGLE n 1.013 0.0120 0.880 0.0200 +ZH4 N23 HN2A SINGLE n 1.013 0.0120 0.880 0.0200 +ZH4 C25 H25 SINGLE n 1.085 0.0150 0.942 0.0169 +ZH4 O27 HO27 SINGLE n 0.972 0.0180 0.864 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -129,78 +180,79 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ZH4 C11 C10 C09 120.531 1.50 -ZH4 C11 C10 H10 119.637 1.50 -ZH4 C09 C10 H10 119.831 1.50 -ZH4 C14 C13 C12 176.997 1.60 -ZH4 C16 C15 C14 178.912 1.50 -ZH4 C22 C17 C18 119.540 1.50 -ZH4 C22 C17 C16 120.267 1.50 -ZH4 C18 C17 C16 120.193 1.50 -ZH4 C21 C20 C19 120.770 1.50 -ZH4 C21 C20 H20 119.361 1.50 -ZH4 C19 C20 H20 119.868 1.50 -ZH4 C20 C21 N23 120.762 1.50 -ZH4 C20 C21 C22 118.691 1.50 -ZH4 N23 C21 C22 120.547 1.50 -ZH4 C17 C22 C21 120.142 1.50 -ZH4 C17 C22 H22 120.249 1.50 -ZH4 C21 C22 H22 119.608 1.50 -ZH4 C12 C24 C25 120.739 1.50 -ZH4 C12 C24 H24 119.678 1.50 -ZH4 C25 C24 H24 119.576 1.50 -ZH4 C05 C26 C28 112.076 1.65 -ZH4 C05 C26 O27 108.919 1.50 -ZH4 C05 C26 H26 108.267 2.06 -ZH4 C28 C26 O27 109.779 2.11 -ZH4 C28 C26 H26 108.799 1.50 -ZH4 O27 C26 H26 108.878 1.50 -ZH4 C26 C28 H28 109.564 1.50 -ZH4 C26 C28 H28A 109.564 1.50 -ZH4 C26 C28 H28B 109.564 1.50 -ZH4 H28 C28 H28A 109.425 1.50 -ZH4 H28 C28 H28B 109.425 1.50 -ZH4 H28A C28 H28B 109.425 1.50 -ZH4 O01 C02 C05 120.039 1.61 -ZH4 O01 C02 N03 121.618 3.00 -ZH4 C05 C02 N03 118.342 3.00 -ZH4 C02 N03 O04 120.000 3.00 -ZH4 C26 C05 C02 109.349 1.50 -ZH4 C26 C05 N06 111.308 2.28 -ZH4 C26 C05 H05 108.179 1.50 -ZH4 C02 C05 N06 110.435 1.50 -ZH4 C02 C05 H05 107.912 1.50 -ZH4 N06 C05 H05 108.209 1.50 -ZH4 C05 N06 C07 121.852 1.50 -ZH4 C05 N06 HN06 118.788 1.91 -ZH4 C07 N06 HN06 119.360 1.94 -ZH4 N06 C07 C09 116.740 1.50 -ZH4 N06 C07 O08 122.394 1.50 -ZH4 C09 C07 O08 120.865 1.50 -ZH4 C10 C09 C07 120.519 2.80 -ZH4 C10 C09 C25 118.961 1.50 -ZH4 C07 C09 C25 120.519 2.80 -ZH4 C10 C11 C12 120.739 1.50 -ZH4 C10 C11 H11 119.576 1.50 -ZH4 C12 C11 H11 119.678 1.50 -ZH4 C13 C12 C24 120.744 1.50 -ZH4 C13 C12 C11 120.744 1.50 -ZH4 C24 C12 C11 118.511 1.50 -ZH4 C13 C14 C15 178.912 1.50 -ZH4 C15 C16 C17 176.997 1.60 -ZH4 C17 C18 C19 120.269 1.50 -ZH4 C17 C18 H18 119.895 1.50 -ZH4 C19 C18 H18 119.837 1.50 -ZH4 C20 C19 C18 120.588 1.50 -ZH4 C20 C19 H19 119.610 1.50 -ZH4 C18 C19 H19 119.802 1.50 -ZH4 C21 N23 HN23 119.811 2.73 -ZH4 C21 N23 HN2A 119.811 2.73 -ZH4 HN23 N23 HN2A 120.379 3.00 -ZH4 C24 C25 C09 120.531 1.50 -ZH4 C24 C25 H25 119.637 1.50 -ZH4 C09 C25 H25 119.831 1.50 -ZH4 C26 O27 HO27 109.608 2.55 +ZH4 C11 C10 C09 120.512 1.50 +ZH4 C11 C10 H10 119.651 1.50 +ZH4 C09 C10 H10 119.837 1.50 +ZH4 C14 C13 C12 180.000 3.00 +ZH4 C16 C15 C14 180.000 3.00 +ZH4 C22 C17 C18 119.734 1.50 +ZH4 C22 C17 C16 119.992 1.65 +ZH4 C18 C17 C16 120.274 1.50 +ZH4 C21 C20 C19 120.736 1.50 +ZH4 C21 C20 H20 119.384 1.50 +ZH4 C19 C20 H20 119.880 1.50 +ZH4 C20 C21 N23 120.778 1.50 +ZH4 C20 C21 C22 118.570 1.50 +ZH4 N23 C21 C22 120.661 1.50 +ZH4 C17 C22 C21 120.053 1.50 +ZH4 C17 C22 H22 120.404 1.50 +ZH4 C21 C22 H22 119.543 1.50 +ZH4 C12 C24 C25 120.682 1.50 +ZH4 C12 C24 H24 119.703 1.50 +ZH4 C25 C24 H24 119.614 1.50 +ZH4 C05 C26 C28 112.541 2.53 +ZH4 C05 C26 O27 109.366 3.00 +ZH4 C05 C26 H26 108.068 3.00 +ZH4 C28 C26 O27 109.974 3.00 +ZH4 C28 C26 H26 109.170 2.61 +ZH4 O27 C26 H26 109.323 1.86 +ZH4 C26 C28 H28 109.532 1.50 +ZH4 C26 C28 H28A 109.532 1.50 +ZH4 C26 C28 H28B 109.532 1.50 +ZH4 H28 C28 H28A 109.425 1.50 +ZH4 H28 C28 H28B 109.425 1.50 +ZH4 H28A C28 H28B 109.425 1.50 +ZH4 O01 C02 C05 118.969 1.60 +ZH4 O01 C02 N03 121.389 1.50 +ZH4 C05 C02 N03 119.643 3.00 +ZH4 C02 N03 O04 115.031 3.00 +ZH4 C26 C05 C02 109.529 1.50 +ZH4 C26 C05 N06 113.358 1.50 +ZH4 C26 C05 H05 107.919 1.50 +ZH4 C02 C05 N06 110.516 3.00 +ZH4 C02 C05 H05 107.830 1.50 +ZH4 N06 C05 H05 108.164 1.50 +ZH4 C05 N06 C07 121.773 3.00 +ZH4 C05 N06 HN06 118.823 3.00 +ZH4 C07 N06 HN06 119.404 3.00 +ZH4 N06 C07 C09 116.715 1.52 +ZH4 N06 C07 O08 122.301 1.57 +ZH4 C09 C07 O08 120.984 1.50 +ZH4 C10 C09 C07 120.492 3.00 +ZH4 C10 C09 C25 119.016 1.50 +ZH4 C07 C09 C25 120.492 3.00 +ZH4 C10 C11 C12 120.682 1.50 +ZH4 C10 C11 H11 119.614 1.50 +ZH4 C12 C11 H11 119.703 1.50 +ZH4 C13 C12 C24 120.702 1.50 +ZH4 C13 C12 C11 120.702 1.50 +ZH4 C24 C12 C11 118.596 1.50 +ZH4 C13 C14 C15 180.000 3.00 +ZH4 C15 C16 C17 180.000 3.00 +ZH4 C17 C18 C19 120.211 1.50 +ZH4 C17 C18 H18 119.915 1.50 +ZH4 C19 C18 H18 119.874 1.50 +ZH4 C20 C19 C18 120.696 1.50 +ZH4 C20 C19 H19 119.556 1.50 +ZH4 C18 C19 H19 119.749 1.50 +ZH4 C21 N23 HN23 119.681 3.00 +ZH4 C21 N23 HN2A 119.681 3.00 +ZH4 HN23 N23 HN2A 120.637 3.00 +ZH4 C24 C25 C09 120.512 1.50 +ZH4 C24 C25 H25 119.651 1.50 +ZH4 C09 C25 H25 119.837 1.50 +ZH4 C26 O27 HO27 109.544 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -211,32 +263,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ZH4 const_43 C07 C09 C10 C11 180.000 10.0 2 -ZH4 const_sp2_sp2_1 C09 C10 C11 C12 0.000 5.0 2 -ZH4 sp2_sp2_5 O01 C02 N03 O04 180.000 5.0 2 -ZH4 sp2_sp3_1 O01 C02 C05 C26 0.000 10.0 6 -ZH4 sp2_sp3_7 C07 N06 C05 C26 0.000 10.0 6 -ZH4 sp2_sp2_9 O08 C07 N06 C05 0.000 5.0 2 -ZH4 sp2_sp2_11 N06 C07 C09 C10 180.000 5.0 2 -ZH4 const_19 C07 C09 C25 C24 180.000 10.0 2 -ZH4 const_sp2_sp2_6 C10 C11 C12 C13 180.000 5.0 2 -ZH4 other_tor_2 C14 C13 C12 C24 90.000 10.0 1 -ZH4 other_tor_1 C12 C13 C14 C15 180.000 10.0 1 -ZH4 const_37 C17 C18 C19 C20 0.000 10.0 2 -ZH4 other_tor_5 C13 C14 C15 C16 180.000 10.0 1 -ZH4 other_tor_4 C14 C15 C16 C17 180.000 10.0 1 -ZH4 other_tor_6 C15 C16 C17 C22 90.000 10.0 1 -ZH4 const_47 C16 C17 C18 C19 180.000 10.0 2 -ZH4 const_23 C16 C17 C22 C21 180.000 10.0 2 -ZH4 const_33 C18 C19 C20 C21 0.000 10.0 2 -ZH4 const_30 C19 C20 C21 N23 180.000 10.0 2 -ZH4 sp2_sp2_1 C20 C21 N23 HN23 180.000 5.0 2 -ZH4 const_27 N23 C21 C22 C17 180.000 10.0 2 -ZH4 const_11 C13 C12 C24 C25 180.000 10.0 2 -ZH4 const_13 C12 C24 C25 C09 0.000 10.0 2 -ZH4 sp3_sp3_1 C02 C05 C26 C28 180.000 10.0 3 -ZH4 sp3_sp3_19 C05 C26 O27 HO27 180.000 10.0 3 -ZH4 sp3_sp3_10 C05 C26 C28 H28 180.000 10.0 3 +ZH4 const_0 C07 C09 C10 C11 180.000 0.0 1 +ZH4 const_1 C09 C10 C11 C12 0.000 0.0 1 +ZH4 sp2_sp2_1 O01 C02 N03 O04 180.000 5.0 2 +ZH4 sp2_sp3_1 O01 C02 C05 C26 0.000 20.0 6 +ZH4 sp2_sp3_2 C07 N06 C05 C26 0.000 20.0 6 +ZH4 sp2_sp2_2 O08 C07 N06 C05 0.000 5.0 2 +ZH4 sp2_sp2_3 N06 C07 C09 C10 180.000 5.0 2 +ZH4 const_2 C07 C09 C25 C24 180.000 0.0 1 +ZH4 const_3 C10 C11 C12 C13 180.000 0.0 1 +ZH4 const_4 C17 C18 C19 C20 0.000 0.0 1 +ZH4 const_5 C16 C17 C18 C19 180.000 0.0 1 +ZH4 const_6 C16 C17 C22 C21 180.000 0.0 1 +ZH4 const_7 C18 C19 C20 C21 0.000 0.0 1 +ZH4 const_8 C19 C20 C21 N23 180.000 0.0 1 +ZH4 sp2_sp2_4 C20 C21 N23 HN23 180.000 5.0 2 +ZH4 const_9 N23 C21 C22 C17 180.000 0.0 1 +ZH4 const_10 C13 C12 C24 C25 180.000 0.0 1 +ZH4 const_11 C12 C24 C25 C09 0.000 0.0 1 +ZH4 sp3_sp3_1 C02 C05 C26 C28 180.000 10.0 3 +ZH4 sp3_sp3_2 C05 C26 O27 HO27 180.000 10.0 3 +ZH4 sp3_sp3_3 C05 C26 C28 H28 180.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -245,72 +293,93 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -ZH4 chir_1 C26 O27 C05 C28 negative -ZH4 chir_2 C05 N06 C02 C26 positive +ZH4 chir_1 C26 O27 C05 C28 negative +ZH4 chir_2 C05 N06 C02 C26 positive + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ZH4 plan-1 C07 0.020 -ZH4 plan-1 C09 0.020 -ZH4 plan-1 C10 0.020 -ZH4 plan-1 C11 0.020 -ZH4 plan-1 C12 0.020 -ZH4 plan-1 C13 0.020 -ZH4 plan-1 C24 0.020 -ZH4 plan-1 C25 0.020 -ZH4 plan-1 H10 0.020 -ZH4 plan-1 H11 0.020 -ZH4 plan-1 H24 0.020 -ZH4 plan-1 H25 0.020 -ZH4 plan-2 C16 0.020 -ZH4 plan-2 C17 0.020 -ZH4 plan-2 C18 0.020 -ZH4 plan-2 C19 0.020 -ZH4 plan-2 C20 0.020 -ZH4 plan-2 C21 0.020 -ZH4 plan-2 C22 0.020 -ZH4 plan-2 H18 0.020 -ZH4 plan-2 H19 0.020 -ZH4 plan-2 H20 0.020 -ZH4 plan-2 H22 0.020 -ZH4 plan-2 N23 0.020 -ZH4 plan-3 C02 0.020 -ZH4 plan-3 C05 0.020 -ZH4 plan-3 N03 0.020 -ZH4 plan-3 O01 0.020 -ZH4 plan-4 C05 0.020 -ZH4 plan-4 C07 0.020 -ZH4 plan-4 HN06 0.020 -ZH4 plan-4 N06 0.020 -ZH4 plan-5 C07 0.020 -ZH4 plan-5 C09 0.020 -ZH4 plan-5 N06 0.020 -ZH4 plan-5 O08 0.020 -ZH4 plan-6 C21 0.020 -ZH4 plan-6 HN23 0.020 -ZH4 plan-6 HN2A 0.020 -ZH4 plan-6 N23 0.020 +ZH4 plan-1 C07 0.020 +ZH4 plan-1 C09 0.020 +ZH4 plan-1 C10 0.020 +ZH4 plan-1 C11 0.020 +ZH4 plan-1 C12 0.020 +ZH4 plan-1 C13 0.020 +ZH4 plan-1 C24 0.020 +ZH4 plan-1 C25 0.020 +ZH4 plan-1 H10 0.020 +ZH4 plan-1 H11 0.020 +ZH4 plan-1 H24 0.020 +ZH4 plan-1 H25 0.020 +ZH4 plan-2 C16 0.020 +ZH4 plan-2 C17 0.020 +ZH4 plan-2 C18 0.020 +ZH4 plan-2 C19 0.020 +ZH4 plan-2 C20 0.020 +ZH4 plan-2 C21 0.020 +ZH4 plan-2 C22 0.020 +ZH4 plan-2 H18 0.020 +ZH4 plan-2 H19 0.020 +ZH4 plan-2 H20 0.020 +ZH4 plan-2 H22 0.020 +ZH4 plan-2 N23 0.020 +ZH4 plan-3 C02 0.020 +ZH4 plan-3 C05 0.020 +ZH4 plan-3 N03 0.020 +ZH4 plan-3 O01 0.020 +ZH4 plan-4 C05 0.020 +ZH4 plan-4 C07 0.020 +ZH4 plan-4 HN06 0.020 +ZH4 plan-4 N06 0.020 +ZH4 plan-5 C07 0.020 +ZH4 plan-5 C09 0.020 +ZH4 plan-5 N06 0.020 +ZH4 plan-5 O08 0.020 +ZH4 plan-6 C21 0.020 +ZH4 plan-6 HN23 0.020 +ZH4 plan-6 HN2A 0.020 +ZH4 plan-6 N23 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ZH4 ring-1 C10 YES +ZH4 ring-1 C24 YES +ZH4 ring-1 C09 YES +ZH4 ring-1 C11 YES +ZH4 ring-1 C12 YES +ZH4 ring-1 C25 YES +ZH4 ring-2 C17 YES +ZH4 ring-2 C20 YES +ZH4 ring-2 C21 YES +ZH4 ring-2 C22 YES +ZH4 ring-2 C18 YES +ZH4 ring-2 C19 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -ZH4 SMILES ACDLabs 12.01 O=NC(=O)C(NC(=O)c2ccc(C#CC#Cc1cc(N)ccc1)cc2)C(O)C -ZH4 SMILES_CANONICAL CACTVS 3.370 C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2cccc(N)c2)C(=O)N=O -ZH4 SMILES CACTVS 3.370 C[CH](O)[CH](NC(=O)c1ccc(cc1)C#CC#Cc2cccc(N)c2)C(=O)N=O -ZH4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 C[C@H]([C@@H](C(=O)N=O)NC(=O)c1ccc(cc1)C#CC#Cc2cccc(c2)N)O -ZH4 SMILES "OpenEye OEToolkits" 1.7.0 CC(C(C(=O)N=O)NC(=O)c1ccc(cc1)C#CC#Cc2cccc(c2)N)O -ZH4 InChI InChI 1.03 InChI=1S/C21H17N3O4/c1-14(25)19(21(27)24-28)23-20(26)17-11-9-15(10-12-17)5-2-3-6-16-7-4-8-18(22)13-16/h4,7-14,19,25H,22H2,1H3,(H,23,26)/t14-,19+/m1/s1 -ZH4 InChIKey InChI 1.03 HOPLGMFTTVLMDZ-KUHUBIRLSA-N +ZH4 SMILES ACDLabs 12.01 "O=NC(=O)C(NC(=O)c2ccc(C#CC#Cc1cc(N)ccc1)cc2)C(O)C" +ZH4 SMILES_CANONICAL CACTVS 3.370 "C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2cccc(N)c2)C(=O)N=O" +ZH4 SMILES CACTVS 3.370 "C[CH](O)[CH](NC(=O)c1ccc(cc1)C#CC#Cc2cccc(N)c2)C(=O)N=O" +ZH4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H]([C@@H](C(=O)N=O)NC(=O)c1ccc(cc1)C#CC#Cc2cccc(c2)N)O" +ZH4 SMILES "OpenEye OEToolkits" 1.7.0 "CC(C(C(=O)N=O)NC(=O)c1ccc(cc1)C#CC#Cc2cccc(c2)N)O" +ZH4 InChI InChI 1.03 "InChI=1S/C21H17N3O4/c1-14(25)19(21(27)24-28)23-20(26)17-11-9-15(10-12-17)5-2-3-6-16-7-4-8-18(22)13-16/h4,7-14,19,25H,22H2,1H3,(H,23,26)/t14-,19+/m1/s1" +ZH4 InChIKey InChI 1.03 HOPLGMFTTVLMDZ-KUHUBIRLSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ZH4 acedrg 243 "dictionary generator" -ZH4 acedrg_database 11 "data source" -ZH4 rdkit 2017.03.2 "Chemoinformatics tool" -ZH4 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZH4 acedrg 326 "dictionary generator" +ZH4 acedrg_database 12 "data source" +ZH4 rdkit 2023.03.3 "Chemoinformatics tool" +ZH4 servalcat 0.4.120 'optimization tool' diff --git a/z/ZHK.cif b/z/ZHK.cif index 0a5da8ed4..e4ece7b7d 100644 --- a/z/ZHK.cif +++ b/z/ZHK.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,127 +7,182 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ZHK ZHK (2R)-2-{[5-cyano-4-(3,4-dichlorophenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide NON-POLYMER 48 33 . -# +ZHK ZHK "(2R)-2-{[5-cyano-4-(3,4-dichlorophenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide" NON-POLYMER 48 33 . + data_comp_ZHK -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ZHK C1 C CH3 0 20.569 -15.259 1.349 -ZHK C2 C CH1 0 20.323 -14.620 -0.003 -ZHK C3 C C 0 21.644 -14.349 -0.686 -ZHK O4 O O 0 22.384 -13.461 -0.280 -ZHK N5 N NH1 0 21.955 -15.140 -1.737 -ZHK C6 C CR6 0 22.652 -14.777 -2.913 -ZHK C7 C CR16 0 21.962 -14.407 -4.067 -ZHK C8 C CR16 0 22.654 -14.055 -5.212 -ZHK C9 C CR6 0 24.045 -14.071 -5.215 -ZHK C10 C CR16 0 24.740 -14.439 -4.067 -ZHK C11 C CR16 0 24.046 -14.791 -2.923 -ZHK S12 S S3 0 24.932 -13.621 -6.675 -ZHK O13 O O 0 24.149 -14.035 -7.801 -ZHK O14 O O 0 25.290 -12.239 -6.551 -ZHK N15 N NT2 0 26.299 -14.458 -6.719 -ZHK S16 S S2 0 19.347 -13.110 0.180 -ZHK C17 C CR6 0 18.828 -12.207 -1.253 -ZHK N18 N NR6 0 17.500 -11.981 -1.418 -ZHK C20 C CR6 0 17.020 -11.284 -2.510 -ZHK O21 O O 0 15.798 -11.104 -2.614 -ZHK C22 C CR6 0 17.999 -10.812 -3.459 -ZHK C23 C CR6 0 19.361 -11.082 -3.229 -ZHK N24 N NRD6 0 19.744 -11.782 -2.114 -ZHK C25 C CR6 0 20.467 -10.652 -4.126 -ZHK C26 C CR16 0 21.387 -9.691 -3.709 -ZHK C27 C CR16 0 22.424 -9.284 -4.535 -ZHK C28 C CR6 0 22.553 -9.840 -5.797 -ZHK C29 C CR6 0 21.644 -10.801 -6.227 -ZHK C30 C CR16 0 20.614 -11.204 -5.400 -ZHK CL1 CL CL 0 21.780 -11.513 -7.797 -ZHK CL2 CL CL 0 23.852 -9.320 -6.815 -ZHK C33 C CSP 0 17.542 -10.082 -4.610 -ZHK N34 N NSP 0 17.170 -9.534 -5.549 -ZHK H1 H H 0 21.078 -14.646 1.909 -ZHK H2 H H 0 21.072 -16.084 1.232 -ZHK H3 H H 0 19.717 -15.456 1.775 -ZHK H4 H H 0 19.805 -15.255 -0.556 -ZHK H5 H H 0 21.711 -15.979 -1.685 -ZHK H6 H H 0 21.021 -14.397 -4.066 -ZHK H7 H H 0 22.182 -13.806 -5.987 -ZHK H8 H H 0 25.681 -14.449 -4.066 -ZHK H9 H H 0 24.516 -15.040 -2.147 -ZHK H10 H H 0 26.209 -15.272 -6.428 -ZHK H11 H H 0 26.730 -14.367 -7.468 -ZHK H19 H H 0 16.926 -12.277 -0.828 -ZHK H12 H H 0 21.304 -9.312 -2.855 -ZHK H13 H H 0 23.038 -8.633 -4.243 -ZHK H14 H H 0 20.002 -11.858 -5.704 +ZHK C1 C1 C CH3 0 20.886 -14.751 1.619 +ZHK C2 C2 C CH1 0 20.494 -14.419 0.177 +ZHK C3 C3 C C 0 21.662 -13.881 -0.660 +ZHK O4 O4 O O 0 22.556 -13.229 -0.125 +ZHK N5 N5 N NH1 0 21.626 -14.171 -1.985 +ZHK C6 C6 C CR6 0 22.521 -13.990 -3.076 +ZHK C7 C7 C CR16 0 22.057 -14.313 -4.351 +ZHK C8 C8 C CR16 0 22.868 -14.168 -5.456 +ZHK C9 C9 C CR6 0 24.167 -13.705 -5.309 +ZHK C10 C10 C CR16 0 24.647 -13.396 -4.045 +ZHK C11 C11 C CR16 0 23.833 -13.538 -2.941 +ZHK S12 S12 S S3 0 25.216 -13.525 -6.724 +ZHK O13 O13 O O 0 24.385 -13.403 -7.877 +ZHK O14 O14 O O 0 26.151 -12.486 -6.444 +ZHK N15 N15 N N32 0 26.057 -14.878 -6.894 +ZHK S16 S16 S S2 0 19.050 -13.284 0.289 +ZHK C17 C17 C CR6 0 18.736 -12.353 -1.161 +ZHK N18 N18 N NH1 0 17.429 -12.046 -1.335 +ZHK C20 C20 C CR6 0 16.982 -11.341 -2.429 +ZHK O21 O21 O O 0 15.785 -11.063 -2.532 +ZHK C22 C22 C CR6 0 17.988 -10.999 -3.395 +ZHK C23 C23 C CR6 0 19.335 -11.332 -3.127 +ZHK N24 N24 N N20 0 19.644 -12.067 -2.053 +ZHK C25 C25 C CR6 0 20.489 -11.063 -4.038 +ZHK C26 C26 C CR16 0 21.698 -10.618 -3.507 +ZHK C27 C27 C CR16 0 22.779 -10.319 -4.313 +ZHK C28 C28 C CR6 0 22.660 -10.420 -5.686 +ZHK C29 C29 C CR6 0 21.459 -10.822 -6.241 +ZHK C30 C30 C CR16 0 20.373 -11.109 -5.431 +ZHK CL1 CL31 CL CL 0 21.278 -10.957 -7.955 +ZHK CL2 CL32 CL CL 0 24.020 -10.038 -6.682 +ZHK C33 C33 C CSP 0 17.505 -10.238 -4.511 +ZHK N34 N34 N NSP 0 17.120 -9.638 -5.405 +ZHK H1 H1 H H 0 20.113 -15.097 2.092 +ZHK H2 H2 H H 0 21.204 -13.950 2.064 +ZHK H3 H3 H H 0 21.588 -15.420 1.617 +ZHK H4 H4 H H 0 20.181 -15.250 -0.237 +ZHK H5 H5 H H 0 20.871 -14.547 -2.244 +ZHK H6 H6 H H 0 21.176 -14.620 -4.463 +ZHK H7 H7 H H 0 22.537 -14.383 -6.306 +ZHK H8 H8 H H 0 25.524 -13.085 -3.938 +ZHK H9 H9 H H 0 24.166 -13.323 -2.092 +ZHK H10 H10 H H 0 25.565 -15.580 -6.957 +ZHK H11 H11 H H 0 26.729 -14.931 -6.361 +ZHK H19 H19 H H 0 16.852 -12.281 -0.743 +ZHK H12 H12 H H 0 21.795 -10.548 -2.580 +ZHK H13 H13 H H 0 23.596 -10.046 -3.932 +ZHK H14 H14 H H 0 19.576 -11.399 -5.825 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZHK C1 C(CCHS)(H)3 +ZHK C2 C(SC[6a])(CH3)(CNO)(H) +ZHK C3 C(NC[6a]H)(CCHS)(O) +ZHK O4 O(CCN) +ZHK N5 N(C[6a]C[6a]2)(CCO)(H) +ZHK C6 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +ZHK C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|S<4>} +ZHK C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +ZHK C9 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +ZHK C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +ZHK C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|S<4>} +ZHK S12 S(C[6a]C[6a]2)(NHH)(O)2 +ZHK O13 O(SC[6a]NO) +ZHK O14 O(SC[6a]NO) +ZHK N15 N(SC[6a]OO)(H)2 +ZHK S16 S(C[6a]N[6a]2)(CCCH) +ZHK C17 C[6a](N[6a]C[6a]H)(N[6a]C[6a])(SC){1|O<1>,2|C<3>} +ZHK N18 N[6a](C[6a]C[6a]O)(C[6a]N[6a]S)(H){1|C<2>,1|C<3>} +ZHK C20 C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,1|N<2>,1|S<2>} +ZHK O21 O(C[6a]C[6a]N[6a]) +ZHK C22 C[6a](C[6a]C[6a]N[6a])(C[6a]N[6a]O)(CN){1|H<1>,3|C<3>} +ZHK C23 C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(N[6a]C[6a]){1|N<3>,1|O<1>,1|S<2>,2|C<3>,2|H<1>} +ZHK N24 N[6a](C[6a]C[6a]2)(C[6a]N[6a]S){1|C<2>,1|H<1>,3|C<3>} +ZHK C25 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)2{1|Cl<1>,1|C<2>,1|H<1>,3|C<3>} +ZHK C26 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>} +ZHK C27 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|Cl<1>,2|C<3>} +ZHK C28 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(Cl){1|C<3>,2|H<1>} +ZHK C29 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(Cl){1|H<1>,2|C<3>} +ZHK C30 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]2)(H){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>} +ZHK CL1 Cl(C[6a]C[6a]2) +ZHK CL2 Cl(C[6a]C[6a]2) +ZHK C33 C(C[6a]C[6a]2)(N) +ZHK N34 N(CC[6a]) +ZHK H1 H(CCHH) +ZHK H2 H(CCHH) +ZHK H3 H(CCHH) +ZHK H4 H(CCCS) +ZHK H5 H(NC[6a]C) +ZHK H6 H(C[6a]C[6a]2) +ZHK H7 H(C[6a]C[6a]2) +ZHK H8 H(C[6a]C[6a]2) +ZHK H9 H(C[6a]C[6a]2) +ZHK H10 H(NHS) +ZHK H11 H(NHS) +ZHK H19 H(N[6a]C[6a]2) +ZHK H12 H(C[6a]C[6a]2) +ZHK H13 H(C[6a]C[6a]2) +ZHK H14 H(C[6a]C[6a]2) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ZHK C29 CL1 SINGLE n 1.729 0.0100 1.729 0.0100 -ZHK C28 CL2 SINGLE n 1.730 0.0100 1.730 0.0100 -ZHK C28 C29 DOUBLE y 1.386 0.0100 1.386 0.0100 -ZHK C29 C30 SINGLE y 1.377 0.0105 1.377 0.0105 -ZHK C27 C28 SINGLE y 1.382 0.0100 1.382 0.0100 -ZHK S12 O13 DOUBLE n 1.433 0.0100 1.433 0.0100 -ZHK C25 C30 DOUBLE y 1.393 0.0100 1.393 0.0100 -ZHK C26 C27 DOUBLE y 1.383 0.0100 1.383 0.0100 -ZHK S12 N15 SINGLE n 1.603 0.0110 1.603 0.0110 -ZHK S12 O14 DOUBLE n 1.433 0.0100 1.433 0.0100 -ZHK C9 S12 SINGLE n 1.766 0.0100 1.766 0.0100 -ZHK C8 C9 SINGLE y 1.388 0.0100 1.388 0.0100 -ZHK C7 C8 DOUBLE y 1.380 0.0100 1.380 0.0100 -ZHK C33 N34 TRIPLE n 1.149 0.0200 1.149 0.0200 -ZHK C25 C26 SINGLE y 1.391 0.0100 1.391 0.0100 -ZHK C9 C10 DOUBLE y 1.388 0.0100 1.388 0.0100 -ZHK C23 C25 SINGLE n 1.486 0.0100 1.486 0.0100 -ZHK C6 C7 SINGLE y 1.391 0.0100 1.391 0.0100 -ZHK C22 C33 SINGLE n 1.436 0.0100 1.436 0.0100 -ZHK C10 C11 SINGLE y 1.380 0.0100 1.380 0.0100 -ZHK C22 C23 DOUBLE y 1.402 0.0100 1.402 0.0100 -ZHK C23 N24 SINGLE y 1.353 0.0183 1.353 0.0183 -ZHK C6 C11 DOUBLE y 1.391 0.0100 1.391 0.0100 -ZHK N5 C6 SINGLE n 1.414 0.0100 1.414 0.0100 -ZHK C20 C22 SINGLE y 1.440 0.0100 1.440 0.0100 -ZHK C3 N5 SINGLE n 1.350 0.0120 1.350 0.0120 -ZHK C17 N24 DOUBLE y 1.309 0.0200 1.309 0.0200 -ZHK C20 O21 DOUBLE n 1.239 0.0100 1.239 0.0100 -ZHK N18 C20 SINGLE y 1.376 0.0151 1.376 0.0151 -ZHK C3 O4 DOUBLE n 1.223 0.0143 1.223 0.0143 -ZHK C2 C3 SINGLE n 1.509 0.0180 1.509 0.0180 -ZHK C17 N18 SINGLE y 1.354 0.0102 1.354 0.0102 -ZHK S16 C17 SINGLE n 1.772 0.0127 1.772 0.0127 -ZHK C2 S16 SINGLE n 1.809 0.0191 1.809 0.0191 -ZHK C1 C2 SINGLE n 1.517 0.0118 1.517 0.0118 -ZHK C1 H1 SINGLE n 1.089 0.0100 0.973 0.0141 -ZHK C1 H2 SINGLE n 1.089 0.0100 0.973 0.0141 -ZHK C1 H3 SINGLE n 1.089 0.0100 0.973 0.0141 -ZHK C2 H4 SINGLE n 1.089 0.0100 0.988 0.0111 -ZHK N5 H5 SINGLE n 1.016 0.0100 0.874 0.0200 -ZHK C7 H6 SINGLE n 1.082 0.0130 0.941 0.0200 -ZHK C8 H7 SINGLE n 1.082 0.0130 0.941 0.0197 -ZHK C10 H8 SINGLE n 1.082 0.0130 0.941 0.0197 -ZHK C11 H9 SINGLE n 1.082 0.0130 0.941 0.0200 -ZHK N15 H10 SINGLE n 1.036 0.0160 0.869 0.0200 -ZHK N15 H11 SINGLE n 1.036 0.0160 0.869 0.0200 -ZHK N18 H19 SINGLE n 1.016 0.0100 0.874 0.0200 -ZHK C26 H12 SINGLE n 1.082 0.0130 0.938 0.0100 -ZHK C27 H13 SINGLE n 1.082 0.0130 0.941 0.0134 -ZHK C30 H14 SINGLE n 1.082 0.0130 0.945 0.0103 +ZHK C29 CL1 SINGLE n 1.728 0.0100 1.728 0.0100 +ZHK C28 CL2 SINGLE n 1.729 0.0147 1.729 0.0147 +ZHK C28 C29 DOUBLE y 1.385 0.0118 1.385 0.0118 +ZHK C29 C30 SINGLE y 1.385 0.0100 1.385 0.0100 +ZHK C27 C28 SINGLE y 1.382 0.0100 1.382 0.0100 +ZHK S12 O13 DOUBLE n 1.426 0.0100 1.426 0.0100 +ZHK C25 C30 DOUBLE y 1.395 0.0100 1.395 0.0100 +ZHK C26 C27 DOUBLE y 1.381 0.0100 1.381 0.0100 +ZHK S12 N15 SINGLE n 1.602 0.0108 1.602 0.0108 +ZHK S12 O14 DOUBLE n 1.426 0.0100 1.426 0.0100 +ZHK C9 S12 SINGLE n 1.767 0.0100 1.767 0.0100 +ZHK C8 C9 SINGLE y 1.387 0.0100 1.387 0.0100 +ZHK C7 C8 DOUBLE y 1.379 0.0100 1.379 0.0100 +ZHK C33 N34 TRIPLE n 1.143 0.0104 1.143 0.0104 +ZHK C25 C26 SINGLE y 1.390 0.0100 1.390 0.0100 +ZHK C9 C10 DOUBLE y 1.387 0.0100 1.387 0.0100 +ZHK C23 C25 SINGLE n 1.485 0.0100 1.485 0.0100 +ZHK C6 C7 SINGLE y 1.391 0.0100 1.391 0.0100 +ZHK C22 C33 SINGLE n 1.433 0.0100 1.433 0.0100 +ZHK C10 C11 SINGLE y 1.379 0.0100 1.379 0.0100 +ZHK C22 C23 DOUBLE y 1.407 0.0100 1.407 0.0100 +ZHK C23 N24 SINGLE y 1.332 0.0100 1.332 0.0100 +ZHK C6 C11 DOUBLE y 1.391 0.0100 1.391 0.0100 +ZHK N5 C6 SINGLE n 1.414 0.0100 1.414 0.0100 +ZHK C20 C22 SINGLE y 1.438 0.0100 1.438 0.0100 +ZHK C3 N5 SINGLE n 1.348 0.0100 1.348 0.0100 +ZHK C17 N24 DOUBLE y 1.301 0.0100 1.301 0.0100 +ZHK C20 O21 DOUBLE n 1.234 0.0121 1.234 0.0121 +ZHK N18 C20 SINGLE y 1.379 0.0100 1.379 0.0100 +ZHK C3 O4 DOUBLE n 1.227 0.0115 1.227 0.0115 +ZHK C2 C3 SINGLE n 1.507 0.0191 1.507 0.0191 +ZHK C17 N18 SINGLE y 1.355 0.0100 1.355 0.0100 +ZHK S16 C17 SINGLE n 1.749 0.0100 1.749 0.0100 +ZHK C2 S16 SINGLE n 1.835 0.0137 1.835 0.0137 +ZHK C1 C2 SINGLE n 1.529 0.0100 1.529 0.0100 +ZHK C1 H1 SINGLE n 1.092 0.0100 0.970 0.0131 +ZHK C1 H2 SINGLE n 1.092 0.0100 0.970 0.0131 +ZHK C1 H3 SINGLE n 1.092 0.0100 0.970 0.0131 +ZHK C2 H4 SINGLE n 1.092 0.0100 0.980 0.0100 +ZHK N5 H5 SINGLE n 1.013 0.0120 0.879 0.0200 +ZHK C7 H6 SINGLE n 1.085 0.0150 0.940 0.0200 +ZHK C8 H7 SINGLE n 1.085 0.0150 0.937 0.0168 +ZHK C10 H8 SINGLE n 1.085 0.0150 0.937 0.0168 +ZHK C11 H9 SINGLE n 1.085 0.0150 0.940 0.0200 +ZHK N15 H10 SINGLE n 1.018 0.0520 0.860 0.0200 +ZHK N15 H11 SINGLE n 1.018 0.0520 0.860 0.0200 +ZHK N18 H19 SINGLE n 1.013 0.0120 0.859 0.0100 +ZHK C26 H12 SINGLE n 1.085 0.0150 0.935 0.0100 +ZHK C27 H13 SINGLE n 1.085 0.0150 0.941 0.0184 +ZHK C30 H14 SINGLE n 1.085 0.0150 0.936 0.0120 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -136,87 +190,88 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ZHK C2 C1 H1 109.470 1.50 -ZHK C2 C1 H2 109.470 1.50 -ZHK C2 C1 H3 109.470 1.50 -ZHK H1 C1 H2 109.455 1.50 -ZHK H1 C1 H3 109.455 1.50 -ZHK H2 C1 H3 109.455 1.50 -ZHK C3 C2 S16 111.968 3.00 -ZHK C3 C2 C1 111.511 2.91 -ZHK C3 C2 H4 109.227 1.50 -ZHK S16 C2 C1 112.239 3.00 -ZHK S16 C2 H4 109.066 1.50 -ZHK C1 C2 H4 109.138 1.50 -ZHK N5 C3 O4 123.040 1.50 -ZHK N5 C3 C2 115.776 1.98 -ZHK O4 C3 C2 121.184 3.00 -ZHK C6 N5 C3 127.405 2.00 -ZHK C6 N5 H5 115.908 1.69 -ZHK C3 N5 H5 116.687 1.78 -ZHK C7 C6 C11 119.348 1.50 -ZHK C7 C6 N5 120.326 3.00 -ZHK C11 C6 N5 120.326 3.00 -ZHK C8 C7 C6 120.206 1.50 -ZHK C8 C7 H6 120.004 1.50 -ZHK C6 C7 H6 119.790 1.50 -ZHK C9 C8 C7 119.948 1.50 -ZHK C9 C8 H7 120.172 1.50 -ZHK C7 C8 H7 119.880 1.50 -ZHK S12 C9 C8 119.828 1.50 -ZHK S12 C9 C10 119.828 1.50 -ZHK C8 C9 C10 120.344 1.50 -ZHK C9 C10 C11 119.948 1.50 -ZHK C9 C10 H8 120.172 1.50 -ZHK C11 C10 H8 119.880 1.50 -ZHK C10 C11 C6 120.206 1.50 -ZHK C10 C11 H9 120.004 1.50 -ZHK C6 C11 H9 119.790 1.50 -ZHK O13 S12 N15 107.154 1.50 -ZHK O13 S12 O14 118.954 1.50 -ZHK O13 S12 C9 107.472 1.50 -ZHK N15 S12 O14 107.154 1.50 -ZHK N15 S12 C9 108.480 1.50 -ZHK O14 S12 C9 107.472 1.50 -ZHK S12 N15 H10 113.070 3.00 -ZHK S12 N15 H11 113.070 3.00 -ZHK H10 N15 H11 115.993 3.00 -ZHK C17 S16 C2 120.000 3.00 -ZHK N24 C17 N18 122.812 1.50 -ZHK N24 C17 S16 119.331 3.00 -ZHK N18 C17 S16 117.857 1.50 -ZHK C20 N18 C17 121.773 1.50 -ZHK C20 N18 H19 118.107 1.78 -ZHK C17 N18 H19 120.120 1.85 -ZHK C22 C20 O21 123.754 1.50 -ZHK C22 C20 N18 117.805 2.25 -ZHK O21 C20 N18 118.441 1.50 -ZHK C33 C22 C23 121.996 1.58 -ZHK C33 C22 C20 118.258 1.50 -ZHK C23 C22 C20 119.746 1.50 -ZHK C25 C23 C22 124.455 1.50 -ZHK C25 C23 N24 116.301 1.50 -ZHK C22 C23 N24 119.243 2.48 -ZHK C23 N24 C17 118.621 1.50 -ZHK C30 C25 C26 118.529 1.50 -ZHK C30 C25 C23 120.790 1.50 -ZHK C26 C25 C23 120.681 1.50 -ZHK C27 C26 C25 121.355 1.50 -ZHK C27 C26 H12 119.229 1.50 -ZHK C25 C26 H12 119.417 1.50 -ZHK C28 C27 C26 119.630 1.50 -ZHK C28 C27 H13 119.970 1.50 -ZHK C26 C27 H13 120.400 1.50 -ZHK CL2 C28 C29 121.002 1.50 -ZHK CL2 C28 C27 119.128 1.50 -ZHK C29 C28 C27 119.871 1.50 -ZHK CL1 C29 C28 120.906 1.50 -ZHK CL1 C29 C30 118.890 1.50 -ZHK C28 C29 C30 120.203 1.50 -ZHK C29 C30 C25 120.412 1.50 -ZHK C29 C30 H14 119.583 1.50 -ZHK C25 C30 H14 120.005 1.50 -ZHK N34 C33 C22 177.968 1.50 +ZHK C2 C1 H1 109.470 1.50 +ZHK C2 C1 H2 109.470 1.50 +ZHK C2 C1 H3 109.470 1.50 +ZHK H1 C1 H2 109.447 1.50 +ZHK H1 C1 H3 109.447 1.50 +ZHK H2 C1 H3 109.447 1.50 +ZHK C3 C2 S16 111.514 3.00 +ZHK C3 C2 C1 111.987 1.71 +ZHK C3 C2 H4 109.270 1.50 +ZHK S16 C2 C1 108.919 3.00 +ZHK S16 C2 H4 108.953 1.50 +ZHK C1 C2 H4 109.083 1.50 +ZHK N5 C3 O4 123.501 1.98 +ZHK N5 C3 C2 116.387 3.00 +ZHK O4 C3 C2 120.111 3.00 +ZHK C6 N5 C3 127.258 3.00 +ZHK C6 N5 H5 116.028 3.00 +ZHK C3 N5 H5 116.714 3.00 +ZHK C7 C6 C11 119.310 1.50 +ZHK C7 C6 N5 120.345 3.00 +ZHK C11 C6 N5 120.345 3.00 +ZHK C8 C7 C6 120.222 1.50 +ZHK C8 C7 H6 120.000 1.50 +ZHK C6 C7 H6 119.778 1.50 +ZHK C9 C8 C7 119.906 1.50 +ZHK C9 C8 H7 120.147 1.50 +ZHK C7 C8 H7 119.946 1.50 +ZHK S12 C9 C8 119.783 1.50 +ZHK S12 C9 C10 119.783 1.50 +ZHK C8 C9 C10 120.434 1.50 +ZHK C9 C10 C11 119.906 1.50 +ZHK C9 C10 H8 120.147 1.50 +ZHK C11 C10 H8 119.946 1.50 +ZHK C10 C11 C6 120.222 1.50 +ZHK C10 C11 H9 120.000 1.50 +ZHK C6 C11 H9 119.778 1.50 +ZHK O13 S12 N15 107.150 1.50 +ZHK O13 S12 O14 119.006 1.50 +ZHK O13 S12 C9 107.403 1.50 +ZHK N15 S12 O14 107.150 1.50 +ZHK N15 S12 C9 108.409 1.50 +ZHK O14 S12 C9 107.403 1.50 +ZHK S12 N15 H10 113.417 3.00 +ZHK S12 N15 H11 113.417 3.00 +ZHK H10 N15 H11 116.246 3.00 +ZHK C17 S16 C2 102.782 3.00 +ZHK N24 C17 N18 122.726 1.50 +ZHK N24 C17 S16 121.885 2.32 +ZHK N18 C17 S16 115.389 1.50 +ZHK C20 N18 C17 122.240 1.50 +ZHK C20 N18 H19 117.949 2.61 +ZHK C17 N18 H19 119.811 2.39 +ZHK C22 C20 O21 124.543 1.50 +ZHK C22 C20 N18 115.863 1.50 +ZHK O21 C20 N18 119.594 1.50 +ZHK C33 C22 C23 123.244 2.21 +ZHK C33 C22 C20 117.153 2.05 +ZHK C23 C22 C20 119.603 1.50 +ZHK C25 C23 C22 123.690 1.52 +ZHK C25 C23 N24 115.287 1.75 +ZHK C22 C23 N24 121.022 1.50 +ZHK C23 N24 C17 118.546 1.50 +ZHK C30 C25 C26 118.748 1.50 +ZHK C30 C25 C23 120.704 1.70 +ZHK C26 C25 C23 120.548 1.93 +ZHK C27 C26 C25 121.292 1.50 +ZHK C27 C26 H12 119.266 1.50 +ZHK C25 C26 H12 119.442 1.50 +ZHK C28 C27 C26 119.579 1.50 +ZHK C28 C27 H13 119.985 1.50 +ZHK C26 C27 H13 120.436 1.50 +ZHK CL2 C28 C29 121.043 1.50 +ZHK CL2 C28 C27 119.199 1.50 +ZHK C29 C28 C27 119.758 1.50 +ZHK CL1 C29 C28 120.884 1.50 +ZHK CL1 C29 C30 118.881 1.50 +ZHK C28 C29 C30 120.235 1.50 +ZHK C29 C30 C25 120.388 1.50 +ZHK C29 C30 H14 119.582 1.50 +ZHK C25 C30 H14 120.030 1.50 +ZHK N34 C33 C22 180.000 3.00 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -227,34 +282,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ZHK sp3_sp3_10 H1 C1 C2 C3 180.000 10.0 3 -ZHK sp3_sp3_2 H10 N15 S12 O13 -60.000 10.0 3 -ZHK sp2_sp2_13 N24 C17 S16 C2 180.000 5.0 2 -ZHK const_67 S16 C17 N18 C20 180.000 10.0 2 -ZHK const_22 S16 C17 N24 C23 180.000 10.0 2 -ZHK const_35 O21 C20 N18 C17 180.000 10.0 2 -ZHK const_32 O21 C20 C22 C33 0.000 10.0 2 -ZHK sp3_sp3_7 C3 C2 S16 C17 180.000 10.0 3 -ZHK sp2_sp3_7 N5 C3 C2 S16 0.000 10.0 6 -ZHK const_28 C33 C22 C23 C25 0.000 10.0 2 -ZHK other_tor_1 N34 C33 C22 C23 90.000 10.0 1 -ZHK const_24 C25 C23 N24 C17 180.000 10.0 2 -ZHK sp2_sp2_1 C22 C23 C25 C30 180.000 5.0 2 -ZHK const_57 C30 C25 C26 C27 0.000 10.0 2 -ZHK const_37 C26 C25 C30 C29 0.000 10.0 2 -ZHK const_53 C25 C26 C27 C28 0.000 10.0 2 -ZHK const_50 C26 C27 C28 CL2 180.000 10.0 2 -ZHK const_48 CL2 C28 C29 CL1 0.000 10.0 2 -ZHK const_43 CL1 C29 C30 C25 180.000 10.0 2 -ZHK sp2_sp2_11 O4 C3 N5 C6 0.000 5.0 2 -ZHK sp2_sp2_5 C7 C6 N5 C3 180.000 5.0 2 -ZHK const_62 C10 C11 C6 N5 180.000 10.0 2 -ZHK const_sp2_sp2_3 N5 C6 C7 C8 180.000 5.0 2 -ZHK const_sp2_sp2_5 C6 C7 C8 C9 0.000 5.0 2 -ZHK const_10 C7 C8 C9 S12 180.000 10.0 2 -ZHK sp2_sp3_1 C8 C9 S12 O13 150.000 10.0 6 -ZHK const_14 C11 C10 C9 S12 180.000 10.0 2 -ZHK const_17 C9 C10 C11 C6 0.000 10.0 2 +ZHK sp3_sp3_1 H1 C1 C2 C3 180.000 10.0 3 +ZHK sp3_sp3_2 H10 N15 S12 O13 -60.000 10.0 3 +ZHK sp2_sp2_1 N24 C17 S16 C2 180.000 5.0 2 +ZHK const_0 S16 C17 N18 C20 180.000 0.0 1 +ZHK const_1 S16 C17 N24 C23 180.000 0.0 1 +ZHK const_2 O21 C20 N18 C17 180.000 0.0 1 +ZHK const_3 O21 C20 C22 C33 0.000 0.0 1 +ZHK sp2_sp3_1 C3 C2 S16 C17 180.000 20.0 3 +ZHK sp2_sp3_2 N5 C3 C2 S16 0.000 20.0 6 +ZHK const_4 C33 C22 C23 C25 0.000 0.0 1 +ZHK const_5 C25 C23 N24 C17 180.000 0.0 1 +ZHK sp2_sp2_2 C22 C23 C25 C30 180.000 5.0 2 +ZHK const_6 C30 C25 C26 C27 0.000 0.0 1 +ZHK const_7 C26 C25 C30 C29 0.000 0.0 1 +ZHK const_8 C25 C26 C27 C28 0.000 0.0 1 +ZHK const_9 C26 C27 C28 CL2 180.000 0.0 1 +ZHK const_10 CL2 C28 C29 CL1 0.000 0.0 1 +ZHK const_11 CL1 C29 C30 C25 180.000 0.0 1 +ZHK sp2_sp2_3 O4 C3 N5 C6 0.000 5.0 2 +ZHK sp2_sp2_4 C7 C6 N5 C3 180.000 5.0 2 +ZHK const_12 C10 C11 C6 N5 180.000 0.0 1 +ZHK const_13 N5 C6 C7 C8 180.000 0.0 1 +ZHK const_14 C6 C7 C8 C9 0.000 0.0 1 +ZHK const_15 C7 C8 C9 S12 180.000 0.0 1 +ZHK sp2_sp3_3 C8 C9 S12 O13 150.000 20.0 6 +ZHK const_16 C11 C10 C9 S12 180.000 0.0 1 +ZHK const_17 C9 C10 C11 C6 0.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -263,75 +318,102 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -ZHK chir_1 C2 S16 C3 C1 negative -ZHK chir_2 S12 O13 O14 N15 both +ZHK chir_1 C2 S16 C3 C1 negative +ZHK chir_2 S12 O13 O14 N15 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ZHK plan-1 C10 0.020 -ZHK plan-1 C11 0.020 -ZHK plan-1 C6 0.020 -ZHK plan-1 C7 0.020 -ZHK plan-1 C8 0.020 -ZHK plan-1 C9 0.020 -ZHK plan-1 H6 0.020 -ZHK plan-1 H7 0.020 -ZHK plan-1 H8 0.020 -ZHK plan-1 H9 0.020 -ZHK plan-1 N5 0.020 -ZHK plan-1 S12 0.020 -ZHK plan-2 C17 0.020 -ZHK plan-2 C20 0.020 -ZHK plan-2 C22 0.020 -ZHK plan-2 C23 0.020 -ZHK plan-2 C25 0.020 -ZHK plan-2 C33 0.020 -ZHK plan-2 H19 0.020 -ZHK plan-2 N18 0.020 -ZHK plan-2 N24 0.020 -ZHK plan-2 O21 0.020 -ZHK plan-2 S16 0.020 -ZHK plan-3 C23 0.020 -ZHK plan-3 C25 0.020 -ZHK plan-3 C26 0.020 -ZHK plan-3 C27 0.020 -ZHK plan-3 C28 0.020 -ZHK plan-3 C29 0.020 -ZHK plan-3 C30 0.020 -ZHK plan-3 CL1 0.020 -ZHK plan-3 CL2 0.020 -ZHK plan-3 H12 0.020 -ZHK plan-3 H13 0.020 -ZHK plan-3 H14 0.020 -ZHK plan-4 C2 0.020 -ZHK plan-4 C3 0.020 -ZHK plan-4 N5 0.020 -ZHK plan-4 O4 0.020 -ZHK plan-5 C3 0.020 -ZHK plan-5 C6 0.020 -ZHK plan-5 H5 0.020 -ZHK plan-5 N5 0.020 +ZHK plan-1 C10 0.020 +ZHK plan-1 C11 0.020 +ZHK plan-1 C6 0.020 +ZHK plan-1 C7 0.020 +ZHK plan-1 C8 0.020 +ZHK plan-1 C9 0.020 +ZHK plan-1 H6 0.020 +ZHK plan-1 H7 0.020 +ZHK plan-1 H8 0.020 +ZHK plan-1 H9 0.020 +ZHK plan-1 N5 0.020 +ZHK plan-1 S12 0.020 +ZHK plan-2 C17 0.020 +ZHK plan-2 C20 0.020 +ZHK plan-2 C22 0.020 +ZHK plan-2 C23 0.020 +ZHK plan-2 C25 0.020 +ZHK plan-2 C33 0.020 +ZHK plan-2 H19 0.020 +ZHK plan-2 N18 0.020 +ZHK plan-2 N24 0.020 +ZHK plan-2 O21 0.020 +ZHK plan-2 S16 0.020 +ZHK plan-3 C23 0.020 +ZHK plan-3 C25 0.020 +ZHK plan-3 C26 0.020 +ZHK plan-3 C27 0.020 +ZHK plan-3 C28 0.020 +ZHK plan-3 C29 0.020 +ZHK plan-3 C30 0.020 +ZHK plan-3 CL1 0.020 +ZHK plan-3 CL2 0.020 +ZHK plan-3 H12 0.020 +ZHK plan-3 H13 0.020 +ZHK plan-3 H14 0.020 +ZHK plan-4 C2 0.020 +ZHK plan-4 C3 0.020 +ZHK plan-4 N5 0.020 +ZHK plan-4 O4 0.020 +ZHK plan-5 C3 0.020 +ZHK plan-5 C6 0.020 +ZHK plan-5 H5 0.020 +ZHK plan-5 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ZHK ring-1 C6 YES +ZHK ring-1 C7 YES +ZHK ring-1 C8 YES +ZHK ring-1 C9 YES +ZHK ring-1 C10 YES +ZHK ring-1 C11 YES +ZHK ring-2 C17 YES +ZHK ring-2 N18 YES +ZHK ring-2 C20 YES +ZHK ring-2 C22 YES +ZHK ring-2 C23 YES +ZHK ring-2 N24 YES +ZHK ring-3 C25 YES +ZHK ring-3 C26 YES +ZHK ring-3 C27 YES +ZHK ring-3 C28 YES +ZHK ring-3 C29 YES +ZHK ring-3 C30 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -ZHK SMILES ACDLabs 12.01 N#CC2=C(N=C(SC(C(=O)Nc1ccc(cc1)S(=O)(=O)N)C)NC2=O)c3ccc(Cl)c(Cl)c3 -ZHK InChI InChI 1.03 InChI=1S/C20H15Cl2N5O4S2/c1-10(18(28)25-12-3-5-13(6-4-12)33(24,30)31)32-20-26-17(14(9-23)19(29)27-20)11-2-7-15(21)16(22)8-11/h2-8,10H,1H3,(H,25,28)(H2,24,30,31)(H,26,27,29)/t10-/m1/s1 -ZHK InChIKey InChI 1.03 YDJOCTZRWDYNJT-SNVBAGLBSA-N -ZHK SMILES_CANONICAL CACTVS 3.385 C[C@@H](SC1=NC(=C(C#N)C(=O)N1)c2ccc(Cl)c(Cl)c2)C(=O)Nc3ccc(cc3)[S](N)(=O)=O -ZHK SMILES CACTVS 3.385 C[CH](SC1=NC(=C(C#N)C(=O)N1)c2ccc(Cl)c(Cl)c2)C(=O)Nc3ccc(cc3)[S](N)(=O)=O -ZHK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C[C@H](C(=O)Nc1ccc(cc1)S(=O)(=O)N)SC2=NC(=C(C(=O)N2)C#N)c3ccc(c(c3)Cl)Cl -ZHK SMILES "OpenEye OEToolkits" 1.7.6 CC(C(=O)Nc1ccc(cc1)S(=O)(=O)N)SC2=NC(=C(C(=O)N2)C#N)c3ccc(c(c3)Cl)Cl +ZHK SMILES ACDLabs 12.01 "N#CC2=C(N=C(SC(C(=O)Nc1ccc(cc1)S(=O)(=O)N)C)NC2=O)c3ccc(Cl)c(Cl)c3" +ZHK InChI InChI 1.03 "InChI=1S/C20H15Cl2N5O4S2/c1-10(18(28)25-12-3-5-13(6-4-12)33(24,30)31)32-20-26-17(14(9-23)19(29)27-20)11-2-7-15(21)16(22)8-11/h2-8,10H,1H3,(H,25,28)(H2,24,30,31)(H,26,27,29)/t10-/m1/s1" +ZHK InChIKey InChI 1.03 YDJOCTZRWDYNJT-SNVBAGLBSA-N +ZHK SMILES_CANONICAL CACTVS 3.385 "C[C@@H](SC1=NC(=C(C#N)C(=O)N1)c2ccc(Cl)c(Cl)c2)C(=O)Nc3ccc(cc3)[S](N)(=O)=O" +ZHK SMILES CACTVS 3.385 "C[CH](SC1=NC(=C(C#N)C(=O)N1)c2ccc(Cl)c(Cl)c2)C(=O)Nc3ccc(cc3)[S](N)(=O)=O" +ZHK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](C(=O)Nc1ccc(cc1)S(=O)(=O)N)SC2=NC(=C(C(=O)N2)C#N)c3ccc(c(c3)Cl)Cl" +ZHK SMILES "OpenEye OEToolkits" 1.7.6 "CC(C(=O)Nc1ccc(cc1)S(=O)(=O)N)SC2=NC(=C(C(=O)N2)C#N)c3ccc(c(c3)Cl)Cl" + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ZHK acedrg 243 "dictionary generator" -ZHK acedrg_database 11 "data source" -ZHK rdkit 2017.03.2 "Chemoinformatics tool" -ZHK refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZHK acedrg 326 "dictionary generator" +ZHK acedrg_database 12 "data source" +ZHK rdkit 2023.03.3 "Chemoinformatics tool" +ZHK servalcat 0.4.120 'optimization tool' diff --git a/z/ZOO.cif b/z/ZOO.cif index 8b6c2bc8a..d0013877d 100644 --- a/z/ZOO.cif +++ b/z/ZOO.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,131 +7,188 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ZOO ZOO (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-yn-1-yl)phenyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one NON-POLYMER 50 31 . -# +ZOO ZOO "(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-yn-1-yl)phenyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one" NON-POLYMER 50 31 . + data_comp_ZOO -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ZOO C1 C CH3 0 15.816 -4.380 19.196 -ZOO F1 F F 0 17.412 -14.173 15.491 -ZOO N1 N NR5 0 15.328 -5.341 18.207 -ZOO O1 O O 0 14.386 -6.904 19.622 -ZOO C2 C CR5 0 14.655 -6.503 18.502 -ZOO F2 F F 0 15.353 -13.707 15.655 -ZOO N2 N NRD5 0 14.927 -6.251 16.212 -ZOO O2 O O2 0 16.832 -12.266 16.377 -ZOO C3 C CT 0 14.306 -7.192 17.179 -ZOO F3 F F 0 10.513 -2.980 11.460 -ZOO N3 N NH2 0 16.090 -4.253 16.202 -ZOO C4 C CR5 0 15.471 -5.245 16.843 -ZOO F4 F F 0 8.631 -7.482 16.883 -ZOO C5 C CR6 0 14.976 -8.559 16.964 -ZOO C6 C CR16 0 15.991 -9.046 17.795 -ZOO C7 C CR16 0 16.578 -10.283 17.564 -ZOO C8 C CR6 0 16.171 -11.066 16.491 -ZOO C9 C CR16 0 15.167 -10.593 15.650 -ZOO C10 C CR16 0 14.584 -9.355 15.884 -ZOO C11 C CH1 0 16.547 -13.155 15.402 -ZOO C12 C CR6 0 12.776 -7.240 17.067 -ZOO C13 C CR16 0 12.063 -8.153 17.851 -ZOO C14 C CR16 0 10.676 -8.234 17.788 -ZOO C15 C CR6 0 9.984 -7.401 16.941 -ZOO C16 C CR6 0 10.663 -6.482 16.152 -ZOO C17 C CR16 0 12.054 -6.400 16.215 -ZOO C18 C CSP 0 9.946 -5.604 15.262 -ZOO C19 C CSP 0 9.368 -4.835 14.562 -ZOO C20 C CH2 0 8.691 -3.926 13.629 -ZOO C21 C CH2 0 9.385 -2.569 13.536 -ZOO C22 C CH2 0 10.700 -2.594 12.792 -ZOO H1 H H 0 16.170 -3.596 18.748 -ZOO H1A H H 0 16.517 -4.792 19.726 -ZOO H1B H H 0 15.085 -4.117 19.776 -ZOO HN3 H H 0 15.724 -3.898 15.499 -ZOO HN3A H H 0 16.857 -3.966 16.488 -ZOO H6 H H 0 16.287 -8.537 18.530 -ZOO H7 H H 0 17.256 -10.594 18.140 -ZOO H9 H H 0 14.878 -11.110 14.916 -ZOO H10 H H 0 13.906 -9.055 15.300 -ZOO H11 H H 0 16.571 -12.748 14.505 -ZOO H13 H H 0 12.528 -8.729 18.436 -ZOO H14 H H 0 10.213 -8.855 18.321 -ZOO H17 H H 0 12.507 -5.771 15.673 -ZOO H20 H H 0 7.765 -3.797 13.933 -ZOO H20A H H 0 8.666 -4.343 12.740 -ZOO H21 H H 0 9.544 -2.234 14.443 -ZOO H21A H H 0 8.784 -1.938 13.089 -ZOO H22 H H 0 11.128 -1.652 12.814 -ZOO H22A H H 0 11.348 -3.258 13.250 +ZOO C1 C1 C CH3 0 0.822 -4.716 -2.536 +ZOO F1 F1 F F 0 4.304 3.355 -3.413 +ZOO N1 N1 N NH0 0 1.145 -3.737 -1.496 +ZOO O1 O1 O O 0 -0.652 -2.327 -1.751 +ZOO C2 C2 C CR5 0 0.394 -2.627 -1.216 +ZOO F2 F2 F F 0 4.291 5.081 -2.179 +ZOO N2 N2 N N20 0 2.249 -2.729 0.177 +ZOO O2 O2 O O 0 3.688 3.175 -1.314 +ZOO C3 C3 C CT 0 1.116 -1.810 -0.107 +ZOO F3 F3 F F 0 -6.214 4.541 0.401 +ZOO N3 N3 N NH2 0 3.164 -4.720 -0.536 +ZOO C4 C4 C CR5 0 2.222 -3.781 -0.627 +ZOO F4 F4 F F 0 -2.605 -1.193 4.127 +ZOO C5 C5 C CR6 0 1.763 -0.478 -0.533 +ZOO C6 C6 C CR16 0 2.595 0.177 0.367 +ZOO C7 C7 C CR16 0 3.201 1.380 0.045 +ZOO C8 C8 C CR6 0 2.986 1.968 -1.189 +ZOO C9 C9 C CR16 0 2.152 1.324 -2.100 +ZOO C10 C10 C CR16 0 1.550 0.122 -1.768 +ZOO C11 C11 C CH1 0 3.624 3.948 -2.425 +ZOO C12 C12 C CR6 0 0.116 -1.644 1.052 +ZOO C13 C13 C CR16 0 0.092 -2.524 2.129 +ZOO C14 C14 C CR16 0 -0.814 -2.379 3.166 +ZOO C15 C15 C CR6 0 -1.715 -1.341 3.116 +ZOO C16 C16 C CR6 0 -1.740 -0.444 2.061 +ZOO C17 C17 C CR16 0 -0.820 -0.611 1.029 +ZOO C18 C18 C CSP 0 -2.682 0.637 2.020 +ZOO C19 C19 C CSP 0 -3.457 1.544 1.990 +ZOO C20 C20 C CH2 0 -4.401 2.662 1.959 +ZOO C21 C21 C CH2 0 -4.044 3.679 0.894 +ZOO C22 C22 C CH2 0 -4.935 4.898 0.838 +ZOO H1 H1 H H 0 1.636 -5.144 -2.842 +ZOO H1A H1A H H 0 0.396 -4.268 -3.282 +ZOO H1B H1B H H 0 0.221 -5.385 -2.175 +ZOO HN3 HN3 H H 0 3.802 -4.631 0.056 +ZOO HN3A HN3A H H 0 3.163 -5.427 -1.046 +ZOO H6 H6 H H 0 2.754 -0.204 1.213 +ZOO H7 H7 H H 0 3.763 1.802 0.673 +ZOO H9 H9 H H 0 1.989 1.702 -2.947 +ZOO H10 H10 H H 0 0.990 -0.291 -2.401 +ZOO H11 H11 H H 0 2.696 4.136 -2.693 +ZOO H13 H13 H H 0 0.713 -3.241 2.164 +ZOO H14 H14 H H 0 -0.814 -2.979 3.893 +ZOO H17 H17 H H 0 -0.826 -0.006 0.306 +ZOO H20 H20 H H 0 -4.407 3.091 2.840 +ZOO H20A H20A H H 0 -5.300 2.312 1.792 +ZOO H21 H21 H H 0 -4.069 3.238 0.017 +ZOO H21A H21A H H 0 -3.120 3.979 1.041 +ZOO H22 H22 H H 0 -5.010 5.333 1.755 +ZOO H22A H22A H H 0 -4.552 5.577 0.185 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZOO C1 C(N[5]C[5]2)(H)3 +ZOO F1 F(CFHO) +ZOO N1 N[5](C[5]C[5]O)(C[5]N[5]N)(CH3){2|C<3>} +ZOO O1 O(C[5]C[5]N[5]) +ZOO C2 C[5](C[5]C[6a]2N[5])(N[5]C[5]C)(O){1|N<3>,4|C<3>} +ZOO F2 F(CFHO) +ZOO N2 N[5](C[5]C[6a]2C[5])(C[5]N[5]N){1|C<4>,1|O<1>,4|C<3>} +ZOO O2 O(C[6a]C[6a]2)(CFFH) +ZOO C3 C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]){1|C<4>,1|N<3>,4|C<3>,4|H<1>} +ZOO F3 F(CCHH) +ZOO N3 N(C[5]N[5]2)(H)2 +ZOO C4 C[5](N[5]C[5]C)(N[5]C[5])(NHH){1|O<1>,2|C<3>} +ZOO F4 F(C[6a]C[6a]2) +ZOO C5 C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2{1|N<3>,1|O<1>,2|H<1>,4|C<3>} +ZOO C6 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|O<2>,3|C<3>} +ZOO C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +ZOO C8 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +ZOO C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +ZOO C10 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|O<2>,3|C<3>} +ZOO C11 C(OC[6a])(F)2(H) +ZOO C12 C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2{1|C<2>,1|H<1>,1|N<3>,1|O<1>,4|C<3>} +ZOO C13 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|F<1>,1|H<1>,1|N<2>,3|C<3>} +ZOO C14 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>} +ZOO C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(F){1|C<3>,2|H<1>} +ZOO C16 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CC){1|C<3>,1|C<4>,1|H<1>} +ZOO C17 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]C)(H){1|F<1>,1|H<1>,1|N<2>,3|C<3>} +ZOO C18 C(C[6a]C[6a]2)(CC) +ZOO C19 C(CC[6a])(CCHH) +ZOO C20 C(CCHH)(CC)(H)2 +ZOO C21 C(CCHH)(CFHH)(H)2 +ZOO C22 C(CCHH)(F)(H)2 +ZOO H1 H(CN[5]HH) +ZOO H1A H(CN[5]HH) +ZOO H1B H(CN[5]HH) +ZOO HN3 H(NC[5]H) +ZOO HN3A H(NC[5]H) +ZOO H6 H(C[6a]C[6a]2) +ZOO H7 H(C[6a]C[6a]2) +ZOO H9 H(C[6a]C[6a]2) +ZOO H10 H(C[6a]C[6a]2) +ZOO H11 H(CFFO) +ZOO H13 H(C[6a]C[6a]2) +ZOO H14 H(C[6a]C[6a]2) +ZOO H17 H(C[6a]C[6a]2) +ZOO H20 H(CCCH) +ZOO H20A H(CCCH) +ZOO H21 H(CCCH) +ZOO H21A H(CCCH) +ZOO H22 H(CCFH) +ZOO H22A H(CCFH) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ZOO C1 N1 SINGLE n 1.461 0.0100 1.461 0.0100 -ZOO F1 C11 SINGLE n 1.339 0.0165 1.339 0.0165 -ZOO N1 C2 SINGLE n 1.379 0.0122 1.379 0.0122 -ZOO N1 C4 SINGLE n 1.368 0.0200 1.368 0.0200 -ZOO O1 C2 DOUBLE n 1.219 0.0100 1.219 0.0100 -ZOO C2 C3 SINGLE n 1.535 0.0200 1.535 0.0200 -ZOO F2 C11 SINGLE n 1.339 0.0165 1.339 0.0165 -ZOO N2 C3 SINGLE n 1.483 0.0100 1.483 0.0100 -ZOO N2 C4 DOUBLE n 1.294 0.0200 1.294 0.0200 -ZOO O2 C8 SINGLE n 1.369 0.0100 1.369 0.0100 -ZOO O2 C11 SINGLE n 1.347 0.0121 1.347 0.0121 -ZOO C3 C5 SINGLE n 1.528 0.0100 1.528 0.0100 -ZOO C3 C12 SINGLE n 1.528 0.0100 1.528 0.0100 -ZOO F3 C22 SINGLE n 1.399 0.0124 1.399 0.0124 -ZOO N3 C4 SINGLE n 1.332 0.0200 1.332 0.0200 -ZOO F4 C15 SINGLE n 1.357 0.0122 1.357 0.0122 -ZOO C5 C6 DOUBLE y 1.392 0.0100 1.392 0.0100 -ZOO C5 C10 SINGLE y 1.392 0.0100 1.392 0.0100 -ZOO C6 C7 SINGLE y 1.385 0.0100 1.385 0.0100 -ZOO C7 C8 DOUBLE y 1.386 0.0109 1.386 0.0109 -ZOO C8 C9 SINGLE y 1.386 0.0109 1.386 0.0109 -ZOO C9 C10 DOUBLE y 1.385 0.0100 1.385 0.0100 -ZOO C12 C13 DOUBLE y 1.392 0.0100 1.392 0.0100 -ZOO C12 C17 SINGLE y 1.391 0.0100 1.391 0.0100 -ZOO C13 C14 SINGLE y 1.386 0.0100 1.386 0.0100 -ZOO C14 C15 DOUBLE y 1.371 0.0100 1.371 0.0100 -ZOO C15 C16 SINGLE y 1.385 0.0100 1.385 0.0100 -ZOO C16 C17 DOUBLE y 1.392 0.0107 1.392 0.0107 -ZOO C16 C18 SINGLE n 1.441 0.0100 1.441 0.0100 -ZOO C18 C19 TRIPLE n 1.190 0.0100 1.190 0.0100 -ZOO C19 C20 SINGLE n 1.468 0.0104 1.468 0.0104 -ZOO C20 C21 SINGLE n 1.526 0.0105 1.526 0.0105 -ZOO C21 C22 SINGLE n 1.508 0.0195 1.508 0.0195 -ZOO C1 H1 SINGLE n 1.089 0.0100 0.970 0.0148 -ZOO C1 H1A SINGLE n 1.089 0.0100 0.970 0.0148 -ZOO C1 H1B SINGLE n 1.089 0.0100 0.970 0.0148 -ZOO N3 HN3 SINGLE n 1.016 0.0100 0.868 0.0200 -ZOO N3 HN3A SINGLE n 1.016 0.0100 0.868 0.0200 -ZOO C6 H6 SINGLE n 1.082 0.0130 0.943 0.0164 -ZOO C7 H7 SINGLE n 1.082 0.0130 0.943 0.0169 -ZOO C9 H9 SINGLE n 1.082 0.0130 0.943 0.0169 -ZOO C10 H10 SINGLE n 1.082 0.0130 0.943 0.0164 -ZOO C11 H11 SINGLE n 1.089 0.0100 0.985 0.0104 -ZOO C13 H13 SINGLE n 1.082 0.0130 0.943 0.0164 -ZOO C14 H14 SINGLE n 1.082 0.0130 0.941 0.0159 -ZOO C17 H17 SINGLE n 1.082 0.0130 0.946 0.0100 -ZOO C20 H20 SINGLE n 1.089 0.0100 0.983 0.0183 -ZOO C20 H20A SINGLE n 1.089 0.0100 0.983 0.0183 -ZOO C21 H21 SINGLE n 1.089 0.0100 0.980 0.0146 -ZOO C21 H21A SINGLE n 1.089 0.0100 0.980 0.0146 -ZOO C22 H22 SINGLE n 1.089 0.0100 1.035 0.0200 -ZOO C22 H22A SINGLE n 1.089 0.0100 1.035 0.0200 +ZOO C1 N1 SINGLE n 1.460 0.0100 1.460 0.0100 +ZOO F1 C11 SINGLE n 1.338 0.0158 1.338 0.0158 +ZOO N1 C2 SINGLE n 1.365 0.0102 1.365 0.0102 +ZOO N1 C4 SINGLE n 1.362 0.0200 1.362 0.0200 +ZOO O1 C2 DOUBLE n 1.210 0.0100 1.210 0.0100 +ZOO C2 C3 SINGLE n 1.553 0.0100 1.553 0.0100 +ZOO F2 C11 SINGLE n 1.338 0.0158 1.338 0.0158 +ZOO N2 C3 SINGLE n 1.483 0.0141 1.483 0.0141 +ZOO N2 C4 DOUBLE n 1.323 0.0200 1.323 0.0200 +ZOO O2 C8 SINGLE n 1.393 0.0100 1.393 0.0100 +ZOO O2 C11 SINGLE n 1.349 0.0114 1.349 0.0114 +ZOO C3 C5 SINGLE n 1.530 0.0100 1.530 0.0100 +ZOO C3 C12 SINGLE n 1.530 0.0100 1.530 0.0100 +ZOO F3 C22 SINGLE n 1.397 0.0100 1.397 0.0100 +ZOO N3 C4 SINGLE n 1.321 0.0167 1.321 0.0167 +ZOO F4 C15 SINGLE n 1.355 0.0153 1.355 0.0153 +ZOO C5 C6 DOUBLE y 1.386 0.0100 1.386 0.0100 +ZOO C5 C10 SINGLE y 1.386 0.0100 1.386 0.0100 +ZOO C6 C7 SINGLE y 1.385 0.0103 1.385 0.0103 +ZOO C7 C8 DOUBLE y 1.385 0.0121 1.385 0.0121 +ZOO C8 C9 SINGLE y 1.385 0.0121 1.385 0.0121 +ZOO C9 C10 DOUBLE y 1.385 0.0103 1.385 0.0103 +ZOO C12 C13 DOUBLE y 1.386 0.0100 1.386 0.0100 +ZOO C12 C17 SINGLE y 1.389 0.0100 1.389 0.0100 +ZOO C13 C14 SINGLE y 1.385 0.0100 1.385 0.0100 +ZOO C14 C15 DOUBLE y 1.382 0.0181 1.382 0.0181 +ZOO C15 C16 SINGLE y 1.388 0.0100 1.388 0.0100 +ZOO C16 C17 DOUBLE y 1.392 0.0101 1.392 0.0101 +ZOO C16 C18 SINGLE n 1.434 0.0100 1.434 0.0100 +ZOO C18 C19 TRIPLE n 1.193 0.0100 1.193 0.0100 +ZOO C19 C20 SINGLE n 1.464 0.0100 1.464 0.0100 +ZOO C20 C21 SINGLE n 1.508 0.0200 1.508 0.0200 +ZOO C21 C22 SINGLE n 1.504 0.0200 1.504 0.0200 +ZOO C1 H1 SINGLE n 1.092 0.0100 0.969 0.0154 +ZOO C1 H1A SINGLE n 1.092 0.0100 0.969 0.0154 +ZOO C1 H1B SINGLE n 1.092 0.0100 0.969 0.0154 +ZOO N3 HN3 SINGLE n 1.013 0.0120 0.873 0.0200 +ZOO N3 HN3A SINGLE n 1.013 0.0120 0.873 0.0200 +ZOO C6 H6 SINGLE n 1.085 0.0150 0.942 0.0158 +ZOO C7 H7 SINGLE n 1.085 0.0150 0.942 0.0174 +ZOO C9 H9 SINGLE n 1.085 0.0150 0.942 0.0174 +ZOO C10 H10 SINGLE n 1.085 0.0150 0.942 0.0158 +ZOO C11 H11 SINGLE n 1.092 0.0100 0.984 0.0100 +ZOO C13 H13 SINGLE n 1.085 0.0150 0.950 0.0100 +ZOO C14 H14 SINGLE n 1.085 0.0150 0.942 0.0164 +ZOO C17 H17 SINGLE n 1.085 0.0150 0.943 0.0100 +ZOO C20 H20 SINGLE n 1.092 0.0100 0.979 0.0200 +ZOO C20 H20A SINGLE n 1.092 0.0100 0.979 0.0200 +ZOO C21 H21 SINGLE n 1.092 0.0100 0.982 0.0151 +ZOO C21 H21A SINGLE n 1.092 0.0100 0.982 0.0151 +ZOO C22 H22 SINGLE n 1.092 0.0100 1.017 0.0200 +ZOO C22 H22A SINGLE n 1.092 0.0100 1.017 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -140,94 +196,95 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ZOO N1 C1 H1 109.462 1.50 -ZOO N1 C1 H1A 109.462 1.50 -ZOO N1 C1 H1B 109.462 1.50 -ZOO H1 C1 H1A 109.462 1.50 -ZOO H1 C1 H1B 109.462 1.50 -ZOO H1A C1 H1B 109.462 1.50 -ZOO C1 N1 C2 124.724 1.50 -ZOO C1 N1 C4 125.021 1.50 -ZOO C2 N1 C4 110.254 2.36 -ZOO N1 C2 O1 125.145 1.50 -ZOO N1 C2 C3 108.878 1.50 -ZOO O1 C2 C3 125.978 1.50 -ZOO C3 N2 C4 107.937 1.96 -ZOO C8 O2 C11 116.103 2.19 -ZOO C2 C3 N2 104.276 2.66 -ZOO C2 C3 C5 111.543 2.42 -ZOO C2 C3 C12 111.543 2.42 -ZOO N2 C3 C5 110.227 2.19 -ZOO N2 C3 C12 110.227 2.19 -ZOO C5 C3 C12 112.999 2.57 -ZOO C4 N3 HN3 119.878 1.78 -ZOO C4 N3 HN3A 119.878 1.78 -ZOO HN3 N3 HN3A 120.243 2.04 -ZOO N1 C4 N2 111.718 1.83 -ZOO N1 C4 N3 125.014 1.50 -ZOO N2 C4 N3 123.268 2.18 -ZOO C3 C5 C6 120.701 2.39 -ZOO C3 C5 C10 120.699 2.39 -ZOO C6 C5 C10 118.598 1.50 -ZOO C5 C6 C7 120.739 1.50 -ZOO C5 C6 H6 119.784 1.50 -ZOO C7 C6 H6 119.476 1.50 -ZOO C6 C7 C8 119.958 1.50 -ZOO C6 C7 H7 120.015 1.50 -ZOO C8 C7 H7 120.027 1.50 -ZOO O2 C8 C7 119.997 3.00 -ZOO O2 C8 C9 119.997 3.00 -ZOO C7 C8 C9 120.007 1.50 -ZOO C8 C9 C10 119.958 1.50 -ZOO C8 C9 H9 120.027 1.50 -ZOO C10 C9 H9 120.015 1.50 -ZOO C5 C10 C9 120.739 1.50 -ZOO C5 C10 H10 119.784 1.50 -ZOO C9 C10 H10 119.476 1.50 -ZOO F1 C11 F2 104.663 1.50 -ZOO F1 C11 O2 108.585 1.50 -ZOO F1 C11 H11 111.255 1.50 -ZOO F2 C11 O2 108.585 1.50 -ZOO F2 C11 H11 111.255 1.50 -ZOO O2 C11 H11 112.110 1.50 -ZOO C3 C12 C13 120.452 2.39 -ZOO C3 C12 C17 120.452 2.39 -ZOO C13 C12 C17 119.095 1.50 -ZOO C12 C13 C14 120.832 1.50 -ZOO C12 C13 H13 119.630 1.50 -ZOO C14 C13 H13 119.545 1.50 -ZOO C13 C14 C15 119.014 1.50 -ZOO C13 C14 H14 120.580 1.50 -ZOO C15 C14 H14 120.405 1.50 -ZOO F4 C15 C14 119.637 1.50 -ZOO F4 C15 C16 120.073 1.50 -ZOO C14 C15 C16 120.290 1.50 -ZOO C15 C16 C17 120.219 1.50 -ZOO C15 C16 C18 120.518 1.50 -ZOO C17 C16 C18 119.263 1.50 -ZOO C12 C17 C16 120.543 1.50 -ZOO C12 C17 H17 119.596 1.50 -ZOO C16 C17 H17 119.862 1.50 -ZOO C16 C18 C19 177.148 2.11 -ZOO C18 C19 C20 176.729 1.94 -ZOO C19 C20 C21 111.839 1.50 -ZOO C19 C20 H20 107.904 3.00 -ZOO C19 C20 H20A 107.904 3.00 -ZOO C21 C20 H20 109.163 1.50 -ZOO C21 C20 H20A 109.163 1.50 -ZOO H20 C20 H20A 107.879 1.85 -ZOO C20 C21 C22 113.054 3.00 -ZOO C20 C21 H21 108.914 1.50 -ZOO C20 C21 H21A 108.914 1.50 -ZOO C22 C21 H21 108.861 1.50 -ZOO C22 C21 H21A 108.861 1.50 -ZOO H21 C21 H21A 107.715 1.50 -ZOO F3 C22 C21 110.693 1.50 -ZOO F3 C22 H22 109.076 1.66 -ZOO F3 C22 H22A 109.076 1.66 -ZOO C21 C22 H22 109.545 1.50 -ZOO C21 C22 H22A 109.545 1.50 -ZOO H22 C22 H22A 108.400 1.50 +ZOO N1 C1 H1 109.457 1.50 +ZOO N1 C1 H1A 109.457 1.50 +ZOO N1 C1 H1B 109.457 1.50 +ZOO H1 C1 H1A 109.447 1.93 +ZOO H1 C1 H1B 109.447 1.93 +ZOO H1A C1 H1B 109.447 1.93 +ZOO C1 N1 C2 124.594 1.50 +ZOO C1 N1 C4 124.974 1.94 +ZOO C2 N1 C4 110.432 3.00 +ZOO N1 C2 O1 125.291 1.71 +ZOO N1 C2 C3 108.424 1.50 +ZOO O1 C2 C3 126.286 1.50 +ZOO C3 N2 C4 108.128 3.00 +ZOO C8 O2 C11 118.377 1.50 +ZOO C2 C3 N2 103.706 3.00 +ZOO C2 C3 C5 110.136 3.00 +ZOO C2 C3 C12 110.136 3.00 +ZOO N2 C3 C5 109.400 3.00 +ZOO N2 C3 C12 109.400 3.00 +ZOO C5 C3 C12 111.278 1.82 +ZOO C4 N3 HN3 119.842 2.90 +ZOO C4 N3 HN3A 119.842 2.90 +ZOO HN3 N3 HN3A 120.315 3.00 +ZOO N1 C4 N2 111.954 3.00 +ZOO N1 C4 N3 124.984 1.92 +ZOO N2 C4 N3 123.062 3.00 +ZOO C3 C5 C6 120.687 2.98 +ZOO C3 C5 C10 120.687 2.98 +ZOO C6 C5 C10 118.625 1.50 +ZOO C5 C6 C7 120.725 1.50 +ZOO C5 C6 H6 119.832 1.50 +ZOO C7 C6 H6 119.444 1.50 +ZOO C6 C7 C8 119.961 1.50 +ZOO C6 C7 H7 120.017 1.50 +ZOO C8 C7 H7 120.021 1.50 +ZOO O2 C8 C7 119.999 3.00 +ZOO O2 C8 C9 119.999 3.00 +ZOO C7 C8 C9 120.003 1.50 +ZOO C8 C9 C10 119.961 1.50 +ZOO C8 C9 H9 120.021 1.50 +ZOO C10 C9 H9 120.017 1.50 +ZOO C5 C10 C9 120.725 1.50 +ZOO C5 C10 H10 119.832 1.50 +ZOO C9 C10 H10 119.444 1.50 +ZOO F1 C11 F2 105.199 2.30 +ZOO F1 C11 O2 108.497 2.94 +ZOO F1 C11 H11 111.208 1.50 +ZOO F2 C11 O2 108.497 2.94 +ZOO F2 C11 H11 111.208 1.50 +ZOO O2 C11 H11 111.876 1.70 +ZOO C3 C12 C13 120.479 2.98 +ZOO C3 C12 C17 120.718 3.00 +ZOO C13 C12 C17 118.803 1.50 +ZOO C12 C13 C14 121.133 1.50 +ZOO C12 C13 H13 119.543 1.50 +ZOO C14 C13 H13 119.324 1.50 +ZOO C13 C14 C15 118.774 1.50 +ZOO C13 C14 H14 120.721 1.50 +ZOO C15 C14 H14 120.506 1.50 +ZOO F4 C15 C14 118.883 1.50 +ZOO F4 C15 C16 118.832 1.50 +ZOO C14 C15 C16 122.285 1.50 +ZOO C15 C16 C17 118.345 1.50 +ZOO C15 C16 C18 121.395 1.50 +ZOO C17 C16 C18 120.259 1.67 +ZOO C12 C17 C16 120.660 1.50 +ZOO C12 C17 H17 119.545 1.50 +ZOO C16 C17 H17 119.794 1.50 +ZOO C16 C18 C19 180.000 3.00 +ZOO C18 C19 C20 180.000 3.00 +ZOO C19 C20 C21 112.168 2.27 +ZOO C19 C20 H20 108.951 3.00 +ZOO C19 C20 H20A 108.951 3.00 +ZOO C21 C20 H20 109.168 2.68 +ZOO C21 C20 H20A 109.168 2.68 +ZOO H20 C20 H20A 107.484 3.00 +ZOO C20 C21 C22 113.048 3.00 +ZOO C20 C21 H21 109.052 1.50 +ZOO C20 C21 H21A 109.052 1.50 +ZOO C22 C21 H21 109.640 3.00 +ZOO C22 C21 H21A 109.640 3.00 +ZOO H21 C21 H21A 107.693 2.03 +ZOO F3 C22 C21 109.980 1.50 +ZOO F3 C22 H22 108.663 3.00 +ZOO F3 C22 H22A 108.663 3.00 +ZOO C21 C22 H22 110.101 2.52 +ZOO C21 C22 H22A 110.101 2.52 +ZOO H22 C22 H22A 108.981 2.67 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -238,34 +295,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ZOO sp2_sp3_10 C2 N1 C1 H1 150.000 10.0 6 -ZOO sp2_sp2_13 N1 C4 N3 HN3 180.000 5.0 2 -ZOO const_sp2_sp2_3 C3 C5 C6 C7 180.000 5.0 2 -ZOO const_42 C9 C10 C5 C3 180.000 10.0 2 -ZOO const_sp2_sp2_5 C5 C6 C7 C8 0.000 5.0 2 -ZOO const_10 C6 C7 C8 O2 180.000 10.0 2 -ZOO const_15 O2 C8 C9 C10 180.000 10.0 2 -ZOO const_17 C5 C10 C9 C8 0.000 10.0 2 -ZOO const_23 C3 C12 C13 C14 180.000 10.0 2 -ZOO const_47 C3 C12 C17 C16 180.000 10.0 2 -ZOO const_25 C12 C13 C14 C15 0.000 10.0 2 -ZOO const_30 C13 C14 C15 F4 180.000 10.0 2 -ZOO const_36 F4 C15 C16 C18 0.000 10.0 2 -ZOO const_39 C18 C16 C17 C12 180.000 10.0 2 -ZOO other_tor_1 C19 C18 C16 C15 90.000 10.0 1 -ZOO other_tor_3 C16 C18 C19 C20 180.000 10.0 1 -ZOO sp3_sp3_4 C18 C19 C20 C21 180.000 10.0 3 -ZOO sp3_sp3_7 C19 C20 C21 C22 180.000 10.0 3 -ZOO sp3_sp3_16 C20 C21 C22 F3 180.000 10.0 3 -ZOO sp2_sp2_10 N3 C4 N1 C1 0.000 5.0 2 -ZOO sp2_sp2_4 O1 C2 N1 C1 0.000 5.0 2 -ZOO sp2_sp3_4 O1 C2 C3 N2 180.000 10.0 6 -ZOO sp2_sp2_6 N3 C4 N2 C3 180.000 5.0 2 -ZOO sp2_sp3_7 C4 N2 C3 C2 0.000 10.0 6 -ZOO sp2_sp2_11 C7 C8 O2 C11 180.000 5.0 2 -ZOO sp3_sp3_1 F1 C11 O2 C8 180.000 10.0 3 -ZOO sp2_sp3_16 C6 C5 C3 C2 150.000 10.0 6 -ZOO sp2_sp3_22 C13 C12 C3 C2 150.000 10.0 6 +ZOO sp2_sp3_1 C2 N1 C1 H1 150.000 20.0 6 +ZOO sp2_sp2_1 N1 C4 N3 HN3 180.000 5.0 2 +ZOO const_0 C3 C5 C6 C7 180.000 0.0 1 +ZOO const_1 C9 C10 C5 C3 180.000 0.0 1 +ZOO const_2 C5 C6 C7 C8 0.000 0.0 1 +ZOO const_3 C6 C7 C8 O2 180.000 0.0 1 +ZOO const_4 O2 C8 C9 C10 180.000 0.0 1 +ZOO const_5 C5 C10 C9 C8 0.000 0.0 1 +ZOO const_6 C3 C12 C13 C14 180.000 0.0 1 +ZOO const_7 C3 C12 C17 C16 180.000 0.0 1 +ZOO const_8 C12 C13 C14 C15 0.000 0.0 1 +ZOO const_9 C13 C14 C15 F4 180.000 0.0 1 +ZOO const_10 F4 C15 C16 C18 0.000 0.0 1 +ZOO const_11 C18 C16 C17 C12 180.000 0.0 1 +ZOO sp3_sp3_1 C19 C20 C21 C22 180.000 10.0 3 +ZOO sp3_sp3_2 C20 C21 C22 F3 180.000 10.0 3 +ZOO sp2_sp2_2 N3 C4 N1 C1 0.000 5.0 1 +ZOO sp2_sp2_3 O1 C2 N1 C1 0.000 5.0 1 +ZOO sp2_sp3_2 O1 C2 C3 N2 180.000 20.0 6 +ZOO sp2_sp2_4 N3 C4 N2 C3 180.000 5.0 1 +ZOO sp2_sp3_3 C4 N2 C3 C2 0.000 20.0 6 +ZOO sp2_sp2_5 C7 C8 O2 C11 180.000 5.0 2 +ZOO sp2_sp3_4 F1 C11 O2 C8 180.000 20.0 3 +ZOO sp2_sp3_5 C6 C5 C3 C2 150.000 20.0 6 +ZOO sp2_sp3_6 C13 C12 C3 C2 150.000 20.0 6 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -274,72 +329,98 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -ZOO chir_1 C3 N2 C2 C12 negative -ZOO chir_2 C11 F1 F2 O2 both +ZOO chir_1 C3 N2 C2 C12 negative +ZOO chir_2 C11 F1 F2 O2 both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ZOO plan-1 C10 0.020 -ZOO plan-1 C3 0.020 -ZOO plan-1 C5 0.020 -ZOO plan-1 C6 0.020 -ZOO plan-1 C7 0.020 -ZOO plan-1 C8 0.020 -ZOO plan-1 C9 0.020 -ZOO plan-1 H10 0.020 -ZOO plan-1 H6 0.020 -ZOO plan-1 H7 0.020 -ZOO plan-1 H9 0.020 -ZOO plan-1 O2 0.020 -ZOO plan-2 C12 0.020 -ZOO plan-2 C13 0.020 -ZOO plan-2 C14 0.020 -ZOO plan-2 C15 0.020 -ZOO plan-2 C16 0.020 -ZOO plan-2 C17 0.020 -ZOO plan-2 C18 0.020 -ZOO plan-2 C3 0.020 -ZOO plan-2 F4 0.020 -ZOO plan-2 H13 0.020 -ZOO plan-2 H14 0.020 -ZOO plan-2 H17 0.020 -ZOO plan-3 C1 0.020 -ZOO plan-3 C2 0.020 -ZOO plan-3 C4 0.020 -ZOO plan-3 N1 0.020 -ZOO plan-4 C2 0.020 -ZOO plan-4 C3 0.020 -ZOO plan-4 N1 0.020 -ZOO plan-4 O1 0.020 -ZOO plan-5 C4 0.020 -ZOO plan-5 HN3 0.020 -ZOO plan-5 HN3A 0.020 -ZOO plan-5 N3 0.020 -ZOO plan-6 C4 0.020 -ZOO plan-6 N1 0.020 -ZOO plan-6 N2 0.020 -ZOO plan-6 N3 0.020 +ZOO plan-1 C10 0.020 +ZOO plan-1 C3 0.020 +ZOO plan-1 C5 0.020 +ZOO plan-1 C6 0.020 +ZOO plan-1 C7 0.020 +ZOO plan-1 C8 0.020 +ZOO plan-1 C9 0.020 +ZOO plan-1 H10 0.020 +ZOO plan-1 H6 0.020 +ZOO plan-1 H7 0.020 +ZOO plan-1 H9 0.020 +ZOO plan-1 O2 0.020 +ZOO plan-2 C12 0.020 +ZOO plan-2 C13 0.020 +ZOO plan-2 C14 0.020 +ZOO plan-2 C15 0.020 +ZOO plan-2 C16 0.020 +ZOO plan-2 C17 0.020 +ZOO plan-2 C18 0.020 +ZOO plan-2 C3 0.020 +ZOO plan-2 F4 0.020 +ZOO plan-2 H13 0.020 +ZOO plan-2 H14 0.020 +ZOO plan-2 H17 0.020 +ZOO plan-3 C1 0.020 +ZOO plan-3 C2 0.020 +ZOO plan-3 C4 0.020 +ZOO plan-3 N1 0.020 +ZOO plan-4 C2 0.020 +ZOO plan-4 C3 0.020 +ZOO plan-4 N1 0.020 +ZOO plan-4 O1 0.020 +ZOO plan-5 C4 0.020 +ZOO plan-5 HN3 0.020 +ZOO plan-5 HN3A 0.020 +ZOO plan-5 N3 0.020 +ZOO plan-6 C4 0.020 +ZOO plan-6 N1 0.020 +ZOO plan-6 N2 0.020 +ZOO plan-6 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ZOO ring-1 N1 NO +ZOO ring-1 C2 NO +ZOO ring-1 N2 NO +ZOO ring-1 C3 NO +ZOO ring-1 C4 NO +ZOO ring-2 C5 YES +ZOO ring-2 C6 YES +ZOO ring-2 C7 YES +ZOO ring-2 C8 YES +ZOO ring-2 C9 YES +ZOO ring-2 C10 YES +ZOO ring-3 C12 YES +ZOO ring-3 C13 YES +ZOO ring-3 C14 YES +ZOO ring-3 C15 YES +ZOO ring-3 C16 YES +ZOO ring-3 C17 YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -ZOO SMILES ACDLabs 12.01 O=C2N(C(=NC2(c1cc(C#CCCCF)c(F)cc1)c3ccc(OC(F)F)cc3)N)C -ZOO SMILES_CANONICAL CACTVS 3.370 CN1C(=N[C@](C1=O)(c2ccc(OC(F)F)cc2)c3ccc(F)c(c3)C#CCCCF)N -ZOO SMILES CACTVS 3.370 CN1C(=N[C](C1=O)(c2ccc(OC(F)F)cc2)c3ccc(F)c(c3)C#CCCCF)N -ZOO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 CN1C(=O)[C@@](N=C1N)(c2ccc(cc2)OC(F)F)c3ccc(c(c3)C#CCCCF)F -ZOO SMILES "OpenEye OEToolkits" 1.7.0 CN1C(=O)C(N=C1N)(c2ccc(cc2)OC(F)F)c3ccc(c(c3)C#CCCCF)F -ZOO InChI InChI 1.03 InChI=1S/C22H19F4N3O2/c1-29-19(30)22(28-21(29)27,15-6-9-17(10-7-15)31-20(25)26)16-8-11-18(24)14(13-16)5-3-2-4-12-23/h6-11,13,20H,2,4,12H2,1H3,(H2,27,28)/t22-/m1/s1 -ZOO InChIKey InChI 1.03 ZSIZOKHLIKKQIV-JOCHJYFZSA-N +ZOO SMILES ACDLabs 12.01 "O=C2N(C(=NC2(c1cc(C#CCCCF)c(F)cc1)c3ccc(OC(F)F)cc3)N)C" +ZOO SMILES_CANONICAL CACTVS 3.370 "CN1C(=N[C@](C1=O)(c2ccc(OC(F)F)cc2)c3ccc(F)c(c3)C#CCCCF)N" +ZOO SMILES CACTVS 3.370 "CN1C(=N[C](C1=O)(c2ccc(OC(F)F)cc2)c3ccc(F)c(c3)C#CCCCF)N" +ZOO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN1C(=O)[C@@](N=C1N)(c2ccc(cc2)OC(F)F)c3ccc(c(c3)C#CCCCF)F" +ZOO SMILES "OpenEye OEToolkits" 1.7.0 "CN1C(=O)C(N=C1N)(c2ccc(cc2)OC(F)F)c3ccc(c(c3)C#CCCCF)F" +ZOO InChI InChI 1.03 "InChI=1S/C22H19F4N3O2/c1-29-19(30)22(28-21(29)27,15-6-9-17(10-7-15)31-20(25)26)16-8-11-18(24)14(13-16)5-3-2-4-12-23/h6-11,13,20H,2,4,12H2,1H3,(H2,27,28)/t22-/m1/s1" +ZOO InChIKey InChI 1.03 ZSIZOKHLIKKQIV-JOCHJYFZSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ZOO acedrg 243 "dictionary generator" -ZOO acedrg_database 11 "data source" -ZOO rdkit 2017.03.2 "Chemoinformatics tool" -ZOO refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZOO acedrg 326 "dictionary generator" +ZOO acedrg_database 12 "data source" +ZOO rdkit 2023.03.3 "Chemoinformatics tool" +ZOO servalcat 0.4.120 'optimization tool' diff --git a/z/ZVY.cif b/z/ZVY.cif index 40ec91e55..96c74c37d 100644 --- a/z/ZVY.cif +++ b/z/ZVY.cif @@ -13,136 +13,197 @@ data_comp_ZVY loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ZVY NAA N NSP 0 -66.489 -2.068 22.042 -ZVY OAB O OC -1 -73.446 -13.030 20.158 -ZVY OAC O O 0 -72.247 -12.733 18.315 -ZVY CAD C CSP 0 -67.251 -2.911 21.863 -ZVY CAE C CR16 0 -63.258 -13.276 23.089 -ZVY CAF C CR16 0 -63.313 -13.145 21.714 -ZVY CAG C CR16 0 -64.225 -12.637 23.840 -ZVY CAH C CR16 0 -64.311 -12.395 21.131 -ZVY CAI C CR16 0 -68.521 -4.318 20.307 -ZVY CAJ C CR16 0 -68.689 -4.726 22.671 -ZVY CAK C CR16 0 -73.180 -8.015 20.814 -ZVY CAL C CR16 0 -69.399 -5.363 20.071 -ZVY CAM C CR16 0 -69.566 -5.768 22.422 -ZVY CAN C CR16 0 -72.254 -7.006 21.032 -ZVY CAO C CR16 0 -71.389 -9.522 20.256 -ZVY CAP C CH2 0 -68.452 -10.205 22.239 -ZVY CAQ C CH2 0 -66.802 -8.642 21.400 -ZVY CAR C CH2 0 -67.684 -11.355 21.616 -ZVY CAS C CH2 0 -66.065 -9.779 20.723 -ZVY CAT C CH2 0 -73.699 -10.986 18.995 -ZVY CAU C CH2 0 -68.976 -8.825 20.272 -ZVY NAV N NRD6 0 -65.216 -11.896 23.308 -ZVY OAW O O2 0 -73.688 -10.259 20.219 -ZVY CAX C C 0 -73.078 -12.364 19.169 -ZVY CAY C CR6 0 -68.164 -3.997 21.611 -ZVY CAZ C CR6 0 -72.750 -9.278 20.417 -ZVY CBA C CR6 0 -69.939 -6.108 21.120 -ZVY CBB C CR6 0 -70.445 -8.514 20.467 -ZVY CBC C CR6 0 -65.258 -11.777 21.965 -ZVY CBD C CR6 0 -70.883 -7.235 20.863 -ZVY NBE N NT 0 -68.235 -8.930 21.539 -ZVY NBF N NR6 0 -66.276 -11.017 21.459 -ZVY HAE H H 0 -62.580 -13.786 23.504 -ZVY HAF H H 0 -62.668 -13.568 21.169 -ZVY HAG H H 0 -64.195 -12.720 24.779 -ZVY HAH H H 0 -64.360 -12.297 20.187 -ZVY HAI H H 0 -68.170 -3.830 19.583 -ZVY HAJ H H 0 -68.453 -4.515 23.557 -ZVY HAK H H 0 -74.098 -7.844 20.930 -ZVY HAL H H 0 -69.638 -5.577 19.178 -ZVY HAM H H 0 -69.920 -6.261 23.151 -ZVY HAN H H 0 -72.560 -6.133 21.302 -ZVY HAO H H 0 -71.095 -10.379 19.989 -ZVY HAP H H 0 -69.406 -10.421 22.237 -ZVY HAPA H H 0 -68.173 -10.106 23.171 -ZVY HAQ H H 0 -66.677 -7.821 20.883 -ZVY HAQA H H 0 -66.418 -8.496 22.287 -ZVY HAR H H 0 -67.768 -12.153 22.191 -ZVY HARA H H 0 -68.068 -11.574 20.734 -ZVY HAS H H 0 -65.100 -9.573 20.689 -ZVY HASA H H 0 -66.392 -9.886 19.798 -ZVY HAT H H 0 -73.210 -10.494 18.309 -ZVY HATA H H 0 -74.619 -11.087 18.691 -ZVY HAU H H 0 -68.576 -8.119 19.719 -ZVY HAUA H H 0 -68.889 -9.665 19.774 +ZVY NAA NAA N NSP 0 -1.617 -7.359 -0.716 +ZVY OAB OAB O OC -1 -5.087 6.220 -0.052 +ZVY OAC OAC O O 0 -4.176 6.127 1.976 +ZVY CAD CAD C CSP 0 -1.815 -6.237 -0.631 +ZVY CAE CAE C CR16 0 7.326 0.434 0.631 +ZVY CAF CAF C CR16 0 6.584 1.463 1.158 +ZVY CAG CAG C CR16 0 6.678 -0.507 -0.110 +ZVY CAH CAH C CR16 0 5.233 1.527 0.943 +ZVY CAI CAI C CR16 0 -1.851 -3.994 -1.614 +ZVY CAJ CAJ C CR16 0 -2.521 -4.284 0.667 +ZVY CAK CAK C CR16 0 -4.384 1.118 0.583 +ZVY CAL CAL C CR16 0 -2.076 -2.636 -1.500 +ZVY CAM CAM C CR16 0 -2.752 -2.926 0.764 +ZVY CAN CAN C CR16 0 -4.027 -0.198 0.380 +ZVY CAO CAO C CR16 0 -2.242 1.778 -0.228 +ZVY CAP CAP C CH2 0 1.017 0.398 0.968 +ZVY CAQ CAQ C CH2 0 1.557 -1.203 -0.791 +ZVY CAR CAR C CH2 0 2.187 1.263 0.528 +ZVY CAS CAS C CH2 0 2.690 -0.303 -1.253 +ZVY CAT CAT C CH2 0 -4.789 4.088 0.937 +ZVY CAU CAU C CH2 0 -0.478 0.218 -1.022 +ZVY NAV NAV N N20 0 5.356 -0.491 -0.349 +ZVY OAW OAW O O 0 -3.603 3.491 0.424 +ZVY CAX CAX C C 0 -4.675 5.603 0.955 +ZVY CAY CAY C CR6 0 -2.065 -4.822 -0.525 +ZVY CAZ CAZ C CR6 0 -3.478 2.127 0.287 +ZVY CBA CBA C CR6 0 -2.581 -2.067 -0.327 +ZVY CBB CBB C CR6 0 -1.871 0.445 -0.461 +ZVY CBC CBC C CR6 0 4.608 0.517 0.145 +ZVY CBD CBD C CR6 0 -2.808 -0.579 -0.195 +ZVY NBE NBE N N30 0 0.471 -0.470 -0.103 +ZVY NBF NBF N NH0 0 3.239 0.478 -0.135 +ZVY HAE HAE H H 0 8.256 0.380 0.777 +ZVY HAF HAF H H 0 7.004 2.132 1.676 +ZVY HAG HAG H H 0 7.182 -1.216 -0.473 +ZVY HAH HAH H H 0 4.738 2.238 1.299 +ZVY HAI HAI H H 0 -1.542 -4.350 -2.430 +ZVY HAJ HAJ H H 0 -2.669 -4.839 1.415 +ZVY HAK HAK H H 0 -5.232 1.321 0.934 +ZVY HAL HAL H H 0 -1.947 -2.088 -2.261 +ZVY HAM HAM H H 0 -3.067 -2.575 1.587 +ZVY HAN HAN H H 0 -4.683 -0.879 0.572 +ZVY HAO HAO H H 0 -1.624 2.464 -0.430 +ZVY HAP HAP H H 0 1.312 -0.170 1.715 +ZVY HAPA HAPA H H 0 0.305 0.983 1.314 +ZVY HAQ HAQ H H 0 1.924 -1.878 -0.176 +ZVY HAQA HAQA H H 0 1.196 -1.687 -1.568 +ZVY HAR HAR H H 0 2.554 1.712 1.323 +ZVY HARA HARA H H 0 1.864 1.963 -0.086 +ZVY HAS HAS H H 0 2.362 0.309 -1.952 +ZVY HASA HASA H H 0 3.392 -0.862 -1.657 +ZVY HAT HAT H H 0 -5.552 3.831 0.383 +ZVY HATA HATA H H 0 -4.951 3.767 1.845 +ZVY HAU HAU H H 0 -0.556 -0.288 -1.858 +ZVY HAUA HAUA H H 0 -0.092 1.074 -1.313 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZVY NAA N(CC[6a]) +ZVY OAB O(CCO) +ZVY OAC O(CCO) +ZVY CAD C(C[6a]C[6a]2)(N) +ZVY CAE C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +ZVY CAF C[6a](C[6a]C[6a]H)2(H){1|H<1>,1|N<2>,1|N<3>} +ZVY CAG C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +ZVY CAH C[6a](C[6a]N[6a]N[6])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,2|C<4>} +ZVY CAI C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +ZVY CAJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +ZVY CAK C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +ZVY CAL C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +ZVY CAM C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +ZVY CAN C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|O<2>,3|C<3>} +ZVY CAO C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +ZVY CAP C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +ZVY CAQ C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +ZVY CAR C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<3>,1|N<2>,2|C<4>,2|H<1>} +ZVY CAS C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<3>,1|N<2>,2|C<4>,2|H<1>} +ZVY CAT C(OC[6a])(COO)(H)2 +ZVY CAU C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +ZVY NAV N[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>} +ZVY OAW O(C[6a]C[6a]2)(CCHH) +ZVY CAX C(CHHO)(O)2 +ZVY CAY C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +ZVY CAZ C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|C<4>,1|H<1>} +ZVY CBA C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,3|H<1>} +ZVY CBB C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CN[6]HH){1|H<1>,1|O<2>,3|C<3>} +ZVY CBC C[6a](C[6a]C[6a]H)(N[6a]C[6a])(N[6]C[6]2){1|C<3>,2|C<4>,6|H<1>} +ZVY CBD C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){3|C<3>,4|H<1>} +ZVY NBE N[6](C[6]C[6]HH)2(CC[6a]HH){1|N<3>,4|H<1>} +ZVY NBF N[6](C[6a]C[6a]N[6a])(C[6]C[6]HH)2{1|N<3>,2|C<3>,5|H<1>} +ZVY HAE H(C[6a]C[6a]2) +ZVY HAF H(C[6a]C[6a]2) +ZVY HAG H(C[6a]C[6a]N[6a]) +ZVY HAH H(C[6a]C[6a]2) +ZVY HAI H(C[6a]C[6a]2) +ZVY HAJ H(C[6a]C[6a]2) +ZVY HAK H(C[6a]C[6a]2) +ZVY HAL H(C[6a]C[6a]2) +ZVY HAM H(C[6a]C[6a]2) +ZVY HAN H(C[6a]C[6a]2) +ZVY HAO H(C[6a]C[6a]2) +ZVY HAP H(C[6]C[6]N[6]H) +ZVY HAPA H(C[6]C[6]N[6]H) +ZVY HAQ H(C[6]C[6]N[6]H) +ZVY HAQA H(C[6]C[6]N[6]H) +ZVY HAR H(C[6]C[6]N[6]H) +ZVY HARA H(C[6]C[6]N[6]H) +ZVY HAS H(C[6]C[6]N[6]H) +ZVY HASA H(C[6]C[6]N[6]H) +ZVY HAT H(CCHO) +ZVY HATA H(CCHO) +ZVY HAU H(CC[6a]N[6]H) +ZVY HAUA H(CC[6a]N[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ZVY NAA CAD TRIPLE n 1.149 0.0200 1.149 0.0200 -ZVY OAB CAX SINGLE n 1.247 0.0187 1.247 0.0187 -ZVY OAC CAX DOUBLE n 1.247 0.0187 1.247 0.0187 -ZVY CAD CAY SINGLE n 1.441 0.0112 1.441 0.0112 -ZVY CAE CAF DOUBLE y 1.379 0.0113 1.379 0.0113 -ZVY CAE CAG SINGLE y 1.374 0.0152 1.374 0.0152 -ZVY CAF CAH SINGLE y 1.374 0.0100 1.374 0.0100 -ZVY CAG NAV DOUBLE y 1.344 0.0100 1.344 0.0100 -ZVY CAH CBC DOUBLE y 1.401 0.0100 1.401 0.0100 -ZVY CAI CAL DOUBLE y 1.381 0.0100 1.381 0.0100 -ZVY CAI CAY SINGLE y 1.386 0.0109 1.386 0.0109 -ZVY CAJ CAM SINGLE y 1.381 0.0100 1.381 0.0100 -ZVY CAJ CAY DOUBLE y 1.386 0.0109 1.386 0.0109 -ZVY CAK CAZ DOUBLE y 1.389 0.0100 1.389 0.0100 -ZVY CAK CAN SINGLE y 1.383 0.0100 1.383 0.0100 -ZVY CAL CBA SINGLE y 1.392 0.0100 1.392 0.0100 -ZVY CAM CBA DOUBLE y 1.392 0.0100 1.392 0.0100 -ZVY CAN CBD DOUBLE y 1.396 0.0100 1.396 0.0100 -ZVY CAO CBB DOUBLE y 1.392 0.0100 1.392 0.0100 -ZVY CAO CAZ SINGLE y 1.388 0.0100 1.388 0.0100 -ZVY CAP NBE SINGLE n 1.462 0.0100 1.462 0.0100 -ZVY CAP CAR SINGLE n 1.513 0.0100 1.513 0.0100 -ZVY CAQ CAS SINGLE n 1.513 0.0100 1.513 0.0100 -ZVY CAQ NBE SINGLE n 1.462 0.0100 1.462 0.0100 -ZVY CAR NBF SINGLE n 1.454 0.0128 1.454 0.0128 -ZVY CAS NBF SINGLE n 1.454 0.0128 1.454 0.0128 -ZVY CAT CAX SINGLE n 1.520 0.0100 1.520 0.0100 -ZVY CAT OAW SINGLE n 1.420 0.0100 1.420 0.0100 -ZVY CAU NBE SINGLE n 1.465 0.0100 1.465 0.0100 -ZVY CAU CBB SINGLE n 1.511 0.0100 1.511 0.0100 -ZVY NAV CBC SINGLE y 1.345 0.0100 1.345 0.0100 -ZVY OAW CAZ SINGLE n 1.369 0.0100 1.369 0.0100 -ZVY CBA CBD SINGLE n 1.491 0.0100 1.491 0.0100 -ZVY CBB CBD SINGLE y 1.402 0.0100 1.402 0.0100 -ZVY CBC NBF SINGLE n 1.366 0.0103 1.366 0.0103 -ZVY CAE HAE SINGLE n 1.082 0.0130 0.944 0.0200 -ZVY CAF HAF SINGLE n 1.082 0.0130 0.944 0.0178 -ZVY CAG HAG SINGLE n 1.082 0.0130 0.943 0.0178 -ZVY CAH HAH SINGLE n 1.082 0.0130 0.950 0.0159 -ZVY CAI HAI SINGLE n 1.082 0.0130 0.941 0.0168 -ZVY CAJ HAJ SINGLE n 1.082 0.0130 0.941 0.0168 -ZVY CAK HAK SINGLE n 1.082 0.0130 0.941 0.0179 -ZVY CAL HAL SINGLE n 1.082 0.0130 0.949 0.0126 -ZVY CAM HAM SINGLE n 1.082 0.0130 0.949 0.0126 -ZVY CAN HAN SINGLE n 1.082 0.0130 0.964 0.0200 -ZVY CAO HAO SINGLE n 1.082 0.0130 0.945 0.0164 -ZVY CAP HAP SINGLE n 1.089 0.0100 0.978 0.0109 -ZVY CAP HAPA SINGLE n 1.089 0.0100 0.978 0.0109 -ZVY CAQ HAQ SINGLE n 1.089 0.0100 0.978 0.0109 -ZVY CAQ HAQA SINGLE n 1.089 0.0100 0.978 0.0109 -ZVY CAR HAR SINGLE n 1.089 0.0100 0.987 0.0100 -ZVY CAR HARA SINGLE n 1.089 0.0100 0.987 0.0100 -ZVY CAS HAS SINGLE n 1.089 0.0100 0.987 0.0100 -ZVY CAS HASA SINGLE n 1.089 0.0100 0.987 0.0100 -ZVY CAT HAT SINGLE n 1.089 0.0100 0.974 0.0102 -ZVY CAT HATA SINGLE n 1.089 0.0100 0.974 0.0102 -ZVY CAU HAU SINGLE n 1.089 0.0100 0.982 0.0103 -ZVY CAU HAUA SINGLE n 1.089 0.0100 0.982 0.0103 +ZVY NAA CAD TRIPLE n 1.143 0.0104 1.143 0.0104 +ZVY OAB CAX SINGLE n 1.251 0.0143 1.251 0.0143 +ZVY OAC CAX DOUBLE n 1.251 0.0143 1.251 0.0143 +ZVY CAD CAY SINGLE n 1.440 0.0107 1.440 0.0107 +ZVY CAE CAF DOUBLE y 1.379 0.0142 1.379 0.0142 +ZVY CAE CAG SINGLE y 1.373 0.0197 1.373 0.0197 +ZVY CAF CAH SINGLE y 1.368 0.0186 1.368 0.0186 +ZVY CAG NAV DOUBLE y 1.344 0.0100 1.344 0.0100 +ZVY CAH CBC DOUBLE y 1.394 0.0200 1.394 0.0200 +ZVY CAI CAL DOUBLE y 1.381 0.0100 1.381 0.0100 +ZVY CAI CAY SINGLE y 1.388 0.0115 1.388 0.0115 +ZVY CAJ CAM SINGLE y 1.381 0.0100 1.381 0.0100 +ZVY CAJ CAY DOUBLE y 1.388 0.0115 1.388 0.0115 +ZVY CAK CAZ DOUBLE y 1.385 0.0121 1.385 0.0121 +ZVY CAK CAN SINGLE y 1.381 0.0104 1.381 0.0104 +ZVY CAL CBA SINGLE y 1.393 0.0106 1.393 0.0106 +ZVY CAM CBA DOUBLE y 1.393 0.0106 1.393 0.0106 +ZVY CAN CBD DOUBLE y 1.396 0.0100 1.396 0.0100 +ZVY CAO CBB DOUBLE y 1.398 0.0100 1.398 0.0100 +ZVY CAO CAZ SINGLE y 1.384 0.0108 1.384 0.0108 +ZVY CAP NBE SINGLE n 1.462 0.0100 1.462 0.0100 +ZVY CAP CAR SINGLE n 1.512 0.0100 1.512 0.0100 +ZVY CAQ CAS SINGLE n 1.512 0.0100 1.512 0.0100 +ZVY CAQ NBE SINGLE n 1.462 0.0100 1.462 0.0100 +ZVY CAR NBF SINGLE n 1.456 0.0100 1.456 0.0100 +ZVY CAS NBF SINGLE n 1.456 0.0100 1.456 0.0100 +ZVY CAT CAX SINGLE n 1.519 0.0100 1.519 0.0100 +ZVY CAT OAW SINGLE n 1.419 0.0106 1.419 0.0106 +ZVY CAU NBE SINGLE n 1.469 0.0100 1.469 0.0100 +ZVY CAU CBB SINGLE n 1.511 0.0100 1.511 0.0100 +ZVY NAV CBC SINGLE y 1.344 0.0100 1.344 0.0100 +ZVY OAW CAZ SINGLE n 1.369 0.0100 1.369 0.0100 +ZVY CBA CBD SINGLE n 1.488 0.0134 1.488 0.0134 +ZVY CBB CBD SINGLE y 1.402 0.0100 1.402 0.0100 +ZVY CBC NBF SINGLE n 1.379 0.0100 1.379 0.0100 +ZVY CAE HAE SINGLE n 1.085 0.0150 0.943 0.0187 +ZVY CAF HAF SINGLE n 1.085 0.0150 0.944 0.0187 +ZVY CAG HAG SINGLE n 1.085 0.0150 0.943 0.0175 +ZVY CAH HAH SINGLE n 1.085 0.0150 0.940 0.0200 +ZVY CAI HAI SINGLE n 1.085 0.0150 0.943 0.0163 +ZVY CAJ HAJ SINGLE n 1.085 0.0150 0.943 0.0163 +ZVY CAK HAK SINGLE n 1.085 0.0150 0.941 0.0175 +ZVY CAL HAL SINGLE n 1.085 0.0150 0.948 0.0146 +ZVY CAM HAM SINGLE n 1.085 0.0150 0.948 0.0146 +ZVY CAN HAN SINGLE n 1.085 0.0150 0.966 0.0200 +ZVY CAO HAO SINGLE n 1.085 0.0150 0.945 0.0144 +ZVY CAP HAP SINGLE n 1.092 0.0100 0.983 0.0115 +ZVY CAP HAPA SINGLE n 1.092 0.0100 0.983 0.0115 +ZVY CAQ HAQ SINGLE n 1.092 0.0100 0.983 0.0115 +ZVY CAQ HAQA SINGLE n 1.092 0.0100 0.983 0.0115 +ZVY CAR HAR SINGLE n 1.092 0.0100 0.985 0.0100 +ZVY CAR HARA SINGLE n 1.092 0.0100 0.985 0.0100 +ZVY CAS HAS SINGLE n 1.092 0.0100 0.985 0.0100 +ZVY CAS HASA SINGLE n 1.092 0.0100 0.985 0.0100 +ZVY CAT HAT SINGLE n 1.092 0.0100 0.977 0.0130 +ZVY CAT HATA SINGLE n 1.092 0.0100 0.977 0.0130 +ZVY CAU HAU SINGLE n 1.092 0.0100 0.982 0.0141 +ZVY CAU HAUA SINGLE n 1.092 0.0100 0.982 0.0141 loop_ _chem_comp_angle.comp_id @@ -151,105 +212,105 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ZVY NAA CAD CAY 177.968 1.50 -ZVY CAF CAE CAG 118.239 1.50 -ZVY CAF CAE HAE 120.951 1.50 -ZVY CAG CAE HAE 120.810 1.50 -ZVY CAE CAF CAH 119.911 1.50 -ZVY CAE CAF HAF 120.341 1.50 -ZVY CAH CAF HAF 119.748 1.50 -ZVY CAE CAG NAV 124.020 1.50 -ZVY CAE CAG HAG 118.478 1.50 -ZVY NAV CAG HAG 117.502 1.88 -ZVY CAF CAH CBC 118.297 1.50 -ZVY CAF CAH HAH 120.970 1.50 -ZVY CBC CAH HAH 120.733 1.50 -ZVY CAL CAI CAY 119.849 1.50 -ZVY CAL CAI HAI 119.770 1.50 -ZVY CAY CAI HAI 120.380 1.50 -ZVY CAM CAJ CAY 119.849 1.50 -ZVY CAM CAJ HAJ 119.770 1.50 -ZVY CAY CAJ HAJ 120.380 1.50 -ZVY CAZ CAK CAN 119.876 1.50 -ZVY CAZ CAK HAK 120.080 1.50 -ZVY CAN CAK HAK 120.044 1.50 -ZVY CAI CAL CBA 121.265 1.50 -ZVY CAI CAL HAL 119.360 1.50 -ZVY CBA CAL HAL 119.375 1.50 -ZVY CAJ CAM CBA 121.265 1.50 -ZVY CAJ CAM HAM 119.360 1.50 -ZVY CBA CAM HAM 119.375 1.50 -ZVY CAK CAN CBD 120.755 1.50 -ZVY CAK CAN HAN 119.587 1.50 -ZVY CBD CAN HAN 119.658 1.50 -ZVY CBB CAO CAZ 120.850 1.50 -ZVY CBB CAO HAO 119.268 1.50 -ZVY CAZ CAO HAO 119.877 1.50 -ZVY NBE CAP CAR 110.760 1.50 -ZVY NBE CAP HAP 109.507 1.50 -ZVY NBE CAP HAPA 109.507 1.50 -ZVY CAR CAP HAP 109.482 1.50 -ZVY CAR CAP HAPA 109.482 1.50 -ZVY HAP CAP HAPA 108.187 1.50 -ZVY CAS CAQ NBE 110.760 1.50 -ZVY CAS CAQ HAQ 109.482 1.50 -ZVY CAS CAQ HAQA 109.482 1.50 -ZVY NBE CAQ HAQ 109.507 1.50 -ZVY NBE CAQ HAQA 109.507 1.50 -ZVY HAQ CAQ HAQA 108.187 1.50 -ZVY CAP CAR NBF 110.457 1.50 -ZVY CAP CAR HAR 109.514 1.50 -ZVY CAP CAR HARA 109.514 1.50 -ZVY NBF CAR HAR 109.309 1.50 -ZVY NBF CAR HARA 109.309 1.50 -ZVY HAR CAR HARA 108.196 1.50 -ZVY CAQ CAS NBF 110.457 1.50 -ZVY CAQ CAS HAS 109.514 1.50 -ZVY CAQ CAS HASA 109.514 1.50 -ZVY NBF CAS HAS 109.309 1.50 -ZVY NBF CAS HASA 109.309 1.50 -ZVY HAS CAS HASA 108.196 1.50 -ZVY CAX CAT OAW 111.607 2.58 -ZVY CAX CAT HAT 109.314 1.50 -ZVY CAX CAT HATA 109.314 1.50 -ZVY OAW CAT HAT 109.378 1.50 -ZVY OAW CAT HATA 109.378 1.50 -ZVY HAT CAT HATA 108.052 1.50 -ZVY NBE CAU CBB 113.178 1.54 -ZVY NBE CAU HAU 108.958 1.50 -ZVY NBE CAU HAUA 108.958 1.50 -ZVY CBB CAU HAU 109.072 1.50 -ZVY CBB CAU HAUA 109.072 1.50 -ZVY HAU CAU HAUA 107.841 1.50 -ZVY CAG NAV CBC 117.515 1.50 -ZVY CAT OAW CAZ 117.722 1.50 -ZVY OAB CAX OAC 125.570 1.50 -ZVY OAB CAX CAT 117.215 2.48 -ZVY OAC CAX CAT 117.215 2.48 -ZVY CAD CAY CAI 119.997 1.50 -ZVY CAD CAY CAJ 119.997 1.50 -ZVY CAI CAY CAJ 120.007 1.50 -ZVY CAK CAZ CAO 120.070 1.50 -ZVY CAK CAZ OAW 120.238 3.00 -ZVY CAO CAZ OAW 119.692 3.00 -ZVY CAL CBA CAM 117.764 1.50 -ZVY CAL CBA CBD 121.118 1.50 -ZVY CAM CBA CBD 121.118 1.50 -ZVY CAO CBB CAU 119.879 1.50 -ZVY CAO CBB CBD 119.268 1.50 -ZVY CAU CBB CBD 120.853 1.88 -ZVY CAH CBC NAV 122.018 1.71 -ZVY CAH CBC NBF 121.724 1.50 -ZVY NAV CBC NBF 116.259 1.50 -ZVY CAN CBD CBA 119.234 1.50 -ZVY CAN CBD CBB 119.187 1.50 -ZVY CBA CBD CBB 121.580 2.06 -ZVY CAP NBE CAQ 109.260 1.50 -ZVY CAP NBE CAU 111.092 1.50 -ZVY CAQ NBE CAU 111.092 1.50 -ZVY CAR NBF CAS 113.410 1.54 -ZVY CAR NBF CBC 123.295 1.63 -ZVY CAS NBF CBC 123.295 1.63 +ZVY NAA CAD CAY 180.000 3.00 +ZVY CAF CAE CAG 118.344 1.50 +ZVY CAF CAE HAE 120.895 1.50 +ZVY CAG CAE HAE 120.761 1.50 +ZVY CAE CAF CAH 120.029 1.50 +ZVY CAE CAF HAF 120.288 1.50 +ZVY CAH CAF HAF 119.683 1.50 +ZVY CAE CAG NAV 123.703 1.50 +ZVY CAE CAG HAG 118.437 1.50 +ZVY NAV CAG HAG 117.860 1.50 +ZVY CAF CAH CBC 117.978 1.50 +ZVY CAF CAH HAH 121.109 1.50 +ZVY CBC CAH HAH 120.903 1.50 +ZVY CAL CAI CAY 119.806 1.50 +ZVY CAL CAI HAI 119.824 1.50 +ZVY CAY CAI HAI 120.370 1.50 +ZVY CAM CAJ CAY 119.806 1.50 +ZVY CAM CAJ HAJ 119.824 1.50 +ZVY CAY CAJ HAJ 120.370 1.50 +ZVY CAZ CAK CAN 119.630 1.50 +ZVY CAZ CAK HAK 120.192 1.50 +ZVY CAN CAK HAK 120.179 1.50 +ZVY CAI CAL CBA 121.252 1.50 +ZVY CAI CAL HAL 119.363 1.50 +ZVY CBA CAL HAL 119.386 1.50 +ZVY CAJ CAM CBA 121.252 1.50 +ZVY CAJ CAM HAM 119.363 1.50 +ZVY CBA CAM HAM 119.386 1.50 +ZVY CAK CAN CBD 122.157 1.50 +ZVY CAK CAN HAN 118.889 1.50 +ZVY CBD CAN HAN 118.953 1.50 +ZVY CBB CAO CAZ 120.678 1.50 +ZVY CBB CAO HAO 119.391 1.50 +ZVY CAZ CAO HAO 119.931 1.50 +ZVY NBE CAP CAR 110.839 1.50 +ZVY NBE CAP HAP 109.495 1.50 +ZVY NBE CAP HAPA 109.495 1.50 +ZVY CAR CAP HAP 109.480 1.50 +ZVY CAR CAP HAPA 109.480 1.50 +ZVY HAP CAP HAPA 108.210 1.50 +ZVY CAS CAQ NBE 110.839 1.50 +ZVY CAS CAQ HAQ 109.480 1.50 +ZVY CAS CAQ HAQA 109.480 1.50 +ZVY NBE CAQ HAQ 109.495 1.50 +ZVY NBE CAQ HAQA 109.495 1.50 +ZVY HAQ CAQ HAQA 108.210 1.50 +ZVY CAP CAR NBF 110.204 1.50 +ZVY CAP CAR HAR 109.538 1.50 +ZVY CAP CAR HARA 109.538 1.50 +ZVY NBF CAR HAR 109.437 1.50 +ZVY NBF CAR HARA 109.437 1.50 +ZVY HAR CAR HARA 108.159 1.50 +ZVY CAQ CAS NBF 110.204 1.50 +ZVY CAQ CAS HAS 109.538 1.50 +ZVY CAQ CAS HASA 109.538 1.50 +ZVY NBF CAS HAS 109.437 1.50 +ZVY NBF CAS HASA 109.437 1.50 +ZVY HAS CAS HASA 108.159 1.50 +ZVY CAX CAT OAW 111.537 3.00 +ZVY CAX CAT HAT 109.297 1.50 +ZVY CAX CAT HATA 109.297 1.50 +ZVY OAW CAT HAT 109.522 1.50 +ZVY OAW CAT HATA 109.522 1.50 +ZVY HAT CAT HATA 108.091 1.50 +ZVY NBE CAU CBB 113.238 2.34 +ZVY NBE CAU HAU 108.907 1.50 +ZVY NBE CAU HAUA 108.907 1.50 +ZVY CBB CAU HAU 109.180 1.50 +ZVY CBB CAU HAUA 109.180 1.50 +ZVY HAU CAU HAUA 107.874 3.00 +ZVY CAG NAV CBC 117.333 1.50 +ZVY CAT OAW CAZ 117.665 1.50 +ZVY OAB CAX OAC 125.571 1.50 +ZVY OAB CAX CAT 117.214 3.00 +ZVY OAC CAX CAT 117.214 3.00 +ZVY CAD CAY CAI 119.979 1.50 +ZVY CAD CAY CAJ 119.979 1.50 +ZVY CAI CAY CAJ 120.042 1.50 +ZVY CAK CAZ CAO 119.690 1.50 +ZVY CAK CAZ OAW 120.488 3.00 +ZVY CAO CAZ OAW 119.822 3.00 +ZVY CAL CBA CAM 117.843 1.50 +ZVY CAL CBA CBD 121.079 1.50 +ZVY CAM CBA CBD 121.079 1.50 +ZVY CAO CBB CAU 120.025 1.75 +ZVY CAO CBB CBD 118.949 1.50 +ZVY CAU CBB CBD 121.026 3.00 +ZVY CAH CBC NAV 122.621 3.00 +ZVY CAH CBC NBF 121.265 1.58 +ZVY NAV CBC NBF 116.114 1.50 +ZVY CAN CBD CBA 119.121 1.91 +ZVY CAN CBD CBB 118.896 1.50 +ZVY CBA CBD CBB 121.983 3.00 +ZVY CAP NBE CAQ 109.085 1.50 +ZVY CAP NBE CAU 111.070 1.50 +ZVY CAQ NBE CAU 111.070 1.50 +ZVY CAR NBF CAS 114.583 2.91 +ZVY CAR NBF CBC 122.709 3.00 +ZVY CAS NBF CBC 122.709 3.00 loop_ _chem_comp_tor.comp_id @@ -261,38 +322,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ZVY const_65 CAZ CAK CAN CBD 0.000 10.0 2 -ZVY const_38 CAN CAK CAZ OAW 180.000 10.0 2 -ZVY const_21 CAI CAL CBA CAM 0.000 10.0 2 -ZVY const_25 CAJ CAM CBA CAL 0.000 10.0 2 -ZVY const_54 CAK CAN CBD CBA 180.000 10.0 2 -ZVY const_42 CBB CAO CAZ OAW 180.000 10.0 2 -ZVY const_46 CAZ CAO CBB CAU 180.000 10.0 2 -ZVY sp3_sp3_22 NBE CAP CAR NBF 180.000 10.0 3 +ZVY const_0 CAZ CAK CAN CBD 0.000 0.0 1 +ZVY const_1 CAN CAK CAZ OAW 180.000 0.0 1 +ZVY const_2 CAI CAL CBA CAM 0.000 0.0 1 +ZVY const_3 CAJ CAM CBA CAL 0.000 0.0 1 +ZVY const_4 CAK CAN CBD CBA 180.000 0.0 1 +ZVY const_5 CBB CAO CAZ OAW 180.000 0.0 1 +ZVY const_6 CAZ CAO CBB CAU 180.000 0.0 1 +ZVY sp3_sp3_1 NBE CAP CAR NBF 180.000 10.0 3 ZVY sp3_sp3_2 CAR CAP NBE CAU 180.000 10.0 3 -ZVY sp3_sp3_13 NBE CAQ CAS NBF 60.000 10.0 3 -ZVY sp3_sp3_8 CAS CAQ NBE CAU 60.000 10.0 3 -ZVY sp2_sp3_7 CAS NBF CAR CAP 0.000 10.0 6 -ZVY sp2_sp3_1 CAR NBF CAS CAQ 0.000 10.0 6 -ZVY sp3_sp3_31 CAX CAT OAW CAZ 180.000 10.0 3 -ZVY sp2_sp3_14 OAB CAX CAT OAW 120.000 10.0 6 -ZVY sp2_sp3_20 CAO CBB CAU NBE -90.000 10.0 6 -ZVY sp3_sp3_35 CBB CAU NBE CAP -60.000 10.0 3 -ZVY const_13 CAH CBC NAV CAG 0.000 10.0 2 -ZVY sp2_sp2_1 CAK CAZ OAW CAT 180.000 5.0 2 -ZVY sp2_sp2_3 CAL CBA CBD CAN 180.000 5.0 2 -ZVY const_51 CAU CBB CBD CAN 180.000 10.0 2 -ZVY sp2_sp2_7 CAH CBC NBF CAR 180.000 5.0 2 -ZVY other_tor_1 NAA CAD CAY CAI 90.000 10.0 1 -ZVY const_sp2_sp2_1 CAG CAE CAF CAH 0.000 5.0 2 -ZVY const_57 CAF CAE CAG NAV 0.000 10.0 2 -ZVY const_sp2_sp2_5 CAE CAF CAH CBC 0.000 5.0 2 -ZVY const_15 CAE CAG NAV CBC 0.000 10.0 2 -ZVY const_sp2_sp2_9 CAF CAH CBC NAV 0.000 5.0 2 -ZVY const_17 CAY CAI CAL CBA 0.000 10.0 2 -ZVY const_62 CAL CAI CAY CAD 180.000 10.0 2 -ZVY const_29 CAY CAJ CAM CBA 0.000 10.0 2 -ZVY const_34 CAM CAJ CAY CAD 180.000 10.0 2 +ZVY sp3_sp3_3 NBE CAQ CAS NBF 60.000 10.0 3 +ZVY sp3_sp3_4 CAS CAQ NBE CAU 60.000 10.0 3 +ZVY sp2_sp3_1 CAS NBF CAR CAP 0.000 20.0 6 +ZVY sp2_sp3_2 CAR NBF CAS CAQ 0.000 20.0 6 +ZVY sp2_sp3_3 CAX CAT OAW CAZ 180.000 20.0 3 +ZVY sp2_sp3_4 OAB CAX CAT OAW 120.000 20.0 6 +ZVY sp2_sp3_5 CAO CBB CAU NBE -90.000 20.0 6 +ZVY sp3_sp3_5 CBB CAU NBE CAP -60.000 10.0 3 +ZVY const_7 CAH CBC NAV CAG 0.000 0.0 1 +ZVY sp2_sp2_1 CAK CAZ OAW CAT 180.000 5.0 2 +ZVY sp2_sp2_2 CAL CBA CBD CAN 180.000 5.0 2 +ZVY const_8 CAU CBB CBD CAN 180.000 0.0 1 +ZVY sp2_sp2_3 CAH CBC NBF CAR 180.000 5.0 2 +ZVY const_9 CAG CAE CAF CAH 0.000 0.0 1 +ZVY const_10 CAF CAE CAG NAV 0.000 0.0 1 +ZVY const_11 CAE CAF CAH CBC 0.000 0.0 1 +ZVY const_12 CAE CAG NAV CBC 0.000 0.0 1 +ZVY const_13 CAF CAH CBC NAV 0.000 0.0 1 +ZVY const_14 CAY CAI CAL CBA 0.000 0.0 1 +ZVY const_15 CAL CAI CAY CAD 180.000 0.0 1 +ZVY const_16 CAY CAJ CAM CBA 0.000 0.0 1 +ZVY const_17 CAM CAJ CAY CAD 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -353,26 +413,56 @@ ZVY plan-5 CAS 0.020 ZVY plan-5 CBC 0.020 ZVY plan-5 NBF 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ZVY ring-1 CAK YES +ZVY ring-1 CAN YES +ZVY ring-1 CAO YES +ZVY ring-1 CAZ YES +ZVY ring-1 CBB YES +ZVY ring-1 CBD YES +ZVY ring-2 CAI YES +ZVY ring-2 CAJ YES +ZVY ring-2 CAL YES +ZVY ring-2 CAM YES +ZVY ring-2 CAY YES +ZVY ring-2 CBA YES +ZVY ring-3 CAP NO +ZVY ring-3 CAQ NO +ZVY ring-3 CAR NO +ZVY ring-3 CAS NO +ZVY ring-3 NBE NO +ZVY ring-3 NBF NO +ZVY ring-4 CAE YES +ZVY ring-4 CAF YES +ZVY ring-4 CAG YES +ZVY ring-4 CAH YES +ZVY ring-4 NAV YES +ZVY ring-4 CBC YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -ZVY SMILES ACDLabs 12.01 O=C(O)COc2cc(c(c1ccc(C#N)cc1)cc2)CN4CCN(c3ncccc3)CC4 -ZVY InChI InChI 1.03 InChI=1S/C25H24N4O3/c26-16-19-4-6-20(7-5-19)23-9-8-22(32-18-25(30)31)15-21(23)17-28-11-13-29(14-12-28)24-3-1-2-10-27-24/h1-10,15H,11-14,17-18H2,(H,30,31) -ZVY InChIKey InChI 1.03 AKNGILSRJWORBU-UHFFFAOYSA-N -ZVY SMILES_CANONICAL CACTVS 3.370 OC(=O)COc1ccc(c(CN2CCN(CC2)c3ccccn3)c1)c4ccc(cc4)C#N -ZVY SMILES CACTVS 3.370 OC(=O)COc1ccc(c(CN2CCN(CC2)c3ccccn3)c1)c4ccc(cc4)C#N -ZVY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 c1ccnc(c1)N2CCN(CC2)Cc3cc(ccc3c4ccc(cc4)C#N)OCC(=O)O -ZVY SMILES "OpenEye OEToolkits" 1.7.6 c1ccnc(c1)N2CCN(CC2)Cc3cc(ccc3c4ccc(cc4)C#N)OCC(=O)O +ZVY SMILES ACDLabs 12.01 "O=C(O)COc2cc(c(c1ccc(C#N)cc1)cc2)CN4CCN(c3ncccc3)CC4" +ZVY InChI InChI 1.03 "InChI=1S/C25H24N4O3/c26-16-19-4-6-20(7-5-19)23-9-8-22(32-18-25(30)31)15-21(23)17-28-11-13-29(14-12-28)24-3-1-2-10-27-24/h1-10,15H,11-14,17-18H2,(H,30,31)" +ZVY InChIKey InChI 1.03 AKNGILSRJWORBU-UHFFFAOYSA-N +ZVY SMILES_CANONICAL CACTVS 3.370 "OC(=O)COc1ccc(c(CN2CCN(CC2)c3ccccn3)c1)c4ccc(cc4)C#N" +ZVY SMILES CACTVS 3.370 "OC(=O)COc1ccc(c(CN2CCN(CC2)c3ccccn3)c1)c4ccc(cc4)C#N" +ZVY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccnc(c1)N2CCN(CC2)Cc3cc(ccc3c4ccc(cc4)C#N)OCC(=O)O" +ZVY SMILES "OpenEye OEToolkits" 1.7.6 "c1ccnc(c1)N2CCN(CC2)Cc3cc(ccc3c4ccc(cc4)C#N)OCC(=O)O" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ZVY acedrg 243 "dictionary generator" -ZVY acedrg_database 11 "data source" -ZVY rdkit 2017.03.2 "Chemoinformatics tool" -ZVY refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZVY acedrg 326 "dictionary generator" +ZVY acedrg_database 12 "data source" +ZVY rdkit 2023.03.3 "Chemoinformatics tool" +ZVY servalcat 0.4.120 'optimization tool' diff --git a/z/ZVZ.cif b/z/ZVZ.cif index 892893572..b4ce1fd0e 100644 --- a/z/ZVZ.cif +++ b/z/ZVZ.cif @@ -7,152 +7,218 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ZVZ ZVZ 2-[4-(4-CYANOPHENYL)-3-{[4-(PYRIDIN-2-YL)PIPERAZIN-1-YL]METHYL}PHENOXY]-N-METHYLACETAMIDE NON-POLYMER 60 33 . +ZVZ ZVZ "2-[4-(4-CYANOPHENYL)-3-{[4-(PYRIDIN-2-YL)PIPERAZIN-1-YL]METHYL}PHENOXY]-N-METHYLACETAMIDE" NON-POLYMER 60 33 . data_comp_ZVZ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ZVZ OAC O O 0 -73.773 -11.734 23.454 -ZVZ CAY C C 0 -74.270 -11.021 22.584 -ZVZ NAW N NH1 0 -75.181 -10.079 22.823 -ZVZ CAA C CH3 0 -75.698 -9.769 24.145 -ZVZ CAT C CH2 0 -73.838 -11.205 21.151 -ZVZ OAX O O2 0 -73.597 -9.965 20.486 -ZVZ CBA C CR6 0 -72.531 -9.160 20.816 -ZVZ CAK C CR16 0 -72.552 -7.907 20.212 -ZVZ CAN C CR16 0 -71.535 -6.998 20.458 -ZVZ CAO C CR16 0 -71.473 -9.487 21.663 -ZVZ CBC C CR6 0 -70.445 -8.581 21.929 -ZVZ CBE C CR6 0 -70.470 -7.313 21.310 -ZVZ CBB C CR6 0 -69.417 -6.276 21.518 -ZVZ CAM C CR16 0 -68.470 -6.001 20.529 -ZVZ CAJ C CR16 0 -67.493 -5.038 20.715 -ZVZ CAZ C CR6 0 -67.445 -4.322 21.905 -ZVZ CAD C CSP 0 -66.430 -3.319 22.104 -ZVZ NAB N NSP 0 -65.595 -2.548 22.270 -ZVZ CAI C CR16 0 -68.379 -4.577 22.902 -ZVZ CAL C CR16 0 -69.353 -5.540 22.703 -ZVZ CAU C CH2 0 -69.334 -9.024 22.858 -ZVZ NBF N NT 0 -68.467 -10.051 22.266 -ZVZ CAP C CH2 0 -67.578 -9.492 21.243 -ZVZ CAR C CH2 0 -66.776 -10.588 20.575 -ZVZ NBG N NR6 0 -66.026 -11.357 21.563 -ZVZ CAS C CH2 0 -66.858 -11.861 22.654 -ZVZ CAQ C CH2 0 -67.664 -10.740 23.279 -ZVZ CBD C CR6 0 -64.682 -11.598 21.456 -ZVZ NAV N NRD6 0 -63.928 -11.310 22.538 -ZVZ CAG C CR16 0 -62.602 -11.537 22.458 -ZVZ CAE C CR16 0 -61.977 -12.035 21.333 -ZVZ CAF C CR16 0 -62.758 -12.319 20.228 -ZVZ CAH C CR16 0 -64.119 -12.106 20.273 -ZVZ HAW H H 0 -75.489 -9.620 22.147 -ZVZ HAA1 H H 0 -75.081 -10.074 24.830 -ZVZ HAA2 H H 0 -76.557 -10.207 24.268 -ZVZ HAA3 H H 0 -75.815 -8.809 24.229 -ZVZ HAT1 H H 0 -74.537 -11.690 20.673 -ZVZ HAT2 H H 0 -73.030 -11.754 21.125 -ZVZ HAK H H 0 -73.259 -7.675 19.636 -ZVZ HAN H H 0 -71.563 -6.133 20.034 -ZVZ HAO H H 0 -71.446 -10.334 22.080 -ZVZ HAM H H 0 -68.496 -6.486 19.714 -ZVZ HAJ H H 0 -66.864 -4.873 20.034 -ZVZ HAI H H 0 -68.354 -4.097 23.711 -ZVZ HAL H H 0 -69.985 -5.710 23.390 -ZVZ HAU1 H H 0 -69.742 -9.384 23.676 -ZVZ HAU2 H H 0 -68.784 -8.256 23.119 -ZVZ HAP1 H H 0 -68.103 -9.021 20.566 -ZVZ HAP2 H H 0 -66.969 -8.848 21.657 -ZVZ HAR1 H H 0 -66.155 -10.186 19.922 -ZVZ HAR2 H H 0 -67.386 -11.192 20.088 -ZVZ HAS1 H H 0 -66.291 -12.283 23.343 -ZVZ HAS2 H H 0 -67.473 -12.549 22.301 -ZVZ HAQ1 H H 0 -68.250 -11.111 23.969 -ZVZ HAQ2 H H 0 -67.058 -10.102 23.706 -ZVZ HAG H H 0 -62.078 -11.339 23.216 -ZVZ HAE H H 0 -61.043 -12.177 21.319 -ZVZ HAF H H 0 -62.364 -12.662 19.442 -ZVZ HAH H H 0 -64.666 -12.296 19.520 +ZVZ OAC OAC O O 0 -71.407 -12.378 20.190 +ZVZ CAY CAY C C 0 -72.401 -11.690 20.498 +ZVZ NAW NAW N NH1 0 -73.005 -11.729 21.690 +ZVZ CAA CAA C CH3 0 -72.585 -12.570 22.801 +ZVZ CAT CAT C CH2 0 -72.966 -10.737 19.462 +ZVZ OAX OAX O O 0 -73.250 -9.438 19.987 +ZVZ CBA CBA C CR6 0 -72.285 -8.528 20.362 +ZVZ CAK CAK C CR16 0 -72.830 -7.352 20.837 +ZVZ CAN CAN C CR16 0 -72.003 -6.343 21.280 +ZVZ CAO CAO C CR16 0 -70.902 -8.647 20.314 +ZVZ CBC CBC C CR6 0 -70.042 -7.627 20.750 +ZVZ CBE CBE C CR6 0 -70.607 -6.410 21.196 +ZVZ CBB CBB C CR6 0 -69.855 -5.218 21.737 +ZVZ CAM CAM C CR16 0 -68.795 -4.640 21.033 +ZVZ CAJ CAJ C CR16 0 -68.086 -3.567 21.535 +ZVZ CAZ CAZ C CR6 0 -68.380 -3.075 22.797 +ZVZ CAD CAD C CSP 0 -67.635 -1.966 23.332 +ZVZ NAB NAB N NSP 0 -67.042 -1.087 23.758 +ZVZ CAI CAI C CR16 0 -69.395 -3.656 23.541 +ZVZ CAL CAL C CR16 0 -70.101 -4.725 23.024 +ZVZ CAU CAU C CH2 0 -68.549 -7.907 20.658 +ZVZ NBF NBF N N30 0 -68.119 -9.294 20.970 +ZVZ CAP CAP C CH2 0 -66.772 -9.618 20.465 +ZVZ CAR CAR C CH2 0 -66.490 -11.099 20.630 +ZVZ NBG NBG N NH0 0 -66.715 -11.573 22.006 +ZVZ CAS CAS C CH2 0 -67.969 -11.104 22.617 +ZVZ CAQ CAQ C CH2 0 -68.193 -9.621 22.405 +ZVZ CBD CBD C CR6 0 -65.873 -12.439 22.711 +ZVZ NAV NAV N N20 0 -66.446 -13.146 23.707 +ZVZ CAG CAG C CR16 0 -65.692 -13.991 24.429 +ZVZ CAE CAE C CR16 0 -64.355 -14.162 24.241 +ZVZ CAF CAF C CR16 0 -63.744 -13.434 23.248 +ZVZ CAH CAH C CR16 0 -64.469 -12.560 22.480 +ZVZ HAW HAW H H 0 -73.702 -11.223 21.839 +ZVZ HAA1 HAA1 H H 0 -71.948 -13.236 22.501 +ZVZ HAA2 HAA2 H H 0 -73.359 -13.020 23.175 +ZVZ HAA3 HAA3 H H 0 -72.175 -12.020 23.487 +ZVZ HAT1 HAT1 H H 0 -73.789 -11.120 19.102 +ZVZ HAT2 HAT2 H H 0 -72.330 -10.656 18.725 +ZVZ HAK HAK H H 0 -73.764 -7.246 20.873 +ZVZ HAN HAN H H 0 -72.411 -5.523 21.584 +ZVZ HAO HAO H H 0 -70.519 -9.449 19.996 +ZVZ HAM HAM H H 0 -68.594 -4.953 20.162 +ZVZ HAJ HAJ H H 0 -67.398 -3.178 21.021 +ZVZ HAI HAI H H 0 -69.603 -3.329 24.400 +ZVZ HAL HAL H H 0 -70.795 -5.108 23.544 +ZVZ HAU1 HAU1 H H 0 -68.067 -7.296 21.254 +ZVZ HAU2 HAU2 H H 0 -68.253 -7.675 19.749 +ZVZ HAP1 HAP1 H H 0 -66.092 -9.097 20.949 +ZVZ HAP2 HAP2 H H 0 -66.708 -9.389 19.511 +ZVZ HAR1 HAR1 H H 0 -65.561 -11.275 20.357 +ZVZ HAR2 HAR2 H H 0 -67.076 -11.604 20.021 +ZVZ HAS1 HAS1 H H 0 -67.961 -11.279 23.586 +ZVZ HAS2 HAS2 H H 0 -68.723 -11.604 22.228 +ZVZ HAQ1 HAQ1 H H 0 -69.079 -9.382 22.760 +ZVZ HAQ2 HAQ2 H H 0 -67.518 -9.110 22.907 +ZVZ HAG HAG H H 0 -66.116 -14.488 25.109 +ZVZ HAE HAE H H 0 -63.863 -14.762 24.776 +ZVZ HAF HAF H H 0 -62.818 -13.529 23.093 +ZVZ HAH HAH H H 0 -64.046 -12.068 21.805 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZVZ OAC O(CCN) +ZVZ CAY C(CHHO)(NCH)(O) +ZVZ NAW N(CH3)(CCO)(H) +ZVZ CAA C(NCH)(H)3 +ZVZ CAT C(OC[6a])(CNO)(H)2 +ZVZ OAX O(C[6a]C[6a]2)(CCHH) +ZVZ CBA C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|C<4>,1|H<1>} +ZVZ CAK C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +ZVZ CAN C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|O<2>,3|C<3>} +ZVZ CAO C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +ZVZ CBC C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CN[6]HH){1|H<1>,1|O<2>,3|C<3>} +ZVZ CBE C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){3|C<3>,4|H<1>} +ZVZ CBB C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,3|H<1>} +ZVZ CAM C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +ZVZ CAJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +ZVZ CAZ C[6a](C[6a]C[6a]H)2(CN){1|C<3>,2|H<1>} +ZVZ CAD C(C[6a]C[6a]2)(N) +ZVZ NAB N(CC[6a]) +ZVZ CAI C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +ZVZ CAL C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,3|C<3>} +ZVZ CAU C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +ZVZ NBF N[6](C[6]C[6]HH)2(CC[6a]HH){1|N<3>,4|H<1>} +ZVZ CAP C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +ZVZ CAR C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<3>,1|N<2>,2|C<4>,2|H<1>} +ZVZ NBG N[6](C[6a]C[6a]N[6a])(C[6]C[6]HH)2{1|N<3>,2|C<3>,5|H<1>} +ZVZ CAS C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<3>,1|N<2>,2|C<4>,2|H<1>} +ZVZ CAQ C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +ZVZ CBD C[6a](C[6a]C[6a]H)(N[6a]C[6a])(N[6]C[6]2){1|C<3>,2|C<4>,6|H<1>} +ZVZ NAV N[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>} +ZVZ CAG C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +ZVZ CAE C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +ZVZ CAF C[6a](C[6a]C[6a]H)2(H){1|H<1>,1|N<2>,1|N<3>} +ZVZ CAH C[6a](C[6a]N[6a]N[6])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,2|C<4>} +ZVZ HAW H(NCC) +ZVZ HAA1 H(CHHN) +ZVZ HAA2 H(CHHN) +ZVZ HAA3 H(CHHN) +ZVZ HAT1 H(CCHO) +ZVZ HAT2 H(CCHO) +ZVZ HAK H(C[6a]C[6a]2) +ZVZ HAN H(C[6a]C[6a]2) +ZVZ HAO H(C[6a]C[6a]2) +ZVZ HAM H(C[6a]C[6a]2) +ZVZ HAJ H(C[6a]C[6a]2) +ZVZ HAI H(C[6a]C[6a]2) +ZVZ HAL H(C[6a]C[6a]2) +ZVZ HAU1 H(CC[6a]N[6]H) +ZVZ HAU2 H(CC[6a]N[6]H) +ZVZ HAP1 H(C[6]C[6]N[6]H) +ZVZ HAP2 H(C[6]C[6]N[6]H) +ZVZ HAR1 H(C[6]C[6]N[6]H) +ZVZ HAR2 H(C[6]C[6]N[6]H) +ZVZ HAS1 H(C[6]C[6]N[6]H) +ZVZ HAS2 H(C[6]C[6]N[6]H) +ZVZ HAQ1 H(C[6]C[6]N[6]H) +ZVZ HAQ2 H(C[6]C[6]N[6]H) +ZVZ HAG H(C[6a]C[6a]N[6a]) +ZVZ HAE H(C[6a]C[6a]2) +ZVZ HAF H(C[6a]C[6a]2) +ZVZ HAH H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ZVZ OAC CAY DOUBLE n 1.229 0.0102 1.229 0.0102 -ZVZ CAY NAW SINGLE n 1.327 0.0100 1.327 0.0100 -ZVZ CAY CAT SINGLE n 1.501 0.0167 1.501 0.0167 -ZVZ NAW CAA SINGLE n 1.450 0.0100 1.450 0.0100 -ZVZ CAT OAX SINGLE n 1.424 0.0100 1.424 0.0100 -ZVZ OAX CBA SINGLE n 1.369 0.0100 1.369 0.0100 -ZVZ CBA CAK DOUBLE y 1.389 0.0100 1.389 0.0100 -ZVZ CBA CAO SINGLE y 1.388 0.0100 1.388 0.0100 -ZVZ CAK CAN SINGLE y 1.383 0.0100 1.383 0.0100 -ZVZ CAN CBE DOUBLE y 1.396 0.0100 1.396 0.0100 -ZVZ CAO CBC DOUBLE y 1.392 0.0100 1.392 0.0100 -ZVZ CBC CBE SINGLE y 1.402 0.0100 1.402 0.0100 -ZVZ CBC CAU SINGLE n 1.511 0.0100 1.511 0.0100 -ZVZ CBE CBB SINGLE n 1.491 0.0100 1.491 0.0100 -ZVZ CBB CAM DOUBLE y 1.392 0.0100 1.392 0.0100 -ZVZ CBB CAL SINGLE y 1.392 0.0100 1.392 0.0100 -ZVZ CAM CAJ SINGLE y 1.381 0.0100 1.381 0.0100 -ZVZ CAJ CAZ DOUBLE y 1.386 0.0109 1.386 0.0109 -ZVZ CAZ CAD SINGLE n 1.441 0.0112 1.441 0.0112 -ZVZ CAZ CAI SINGLE y 1.386 0.0109 1.386 0.0109 -ZVZ CAD NAB TRIPLE n 1.149 0.0200 1.149 0.0200 -ZVZ CAI CAL DOUBLE y 1.381 0.0100 1.381 0.0100 -ZVZ CAU NBF SINGLE n 1.465 0.0100 1.465 0.0100 -ZVZ NBF CAP SINGLE n 1.462 0.0100 1.462 0.0100 -ZVZ NBF CAQ SINGLE n 1.462 0.0100 1.462 0.0100 -ZVZ CAP CAR SINGLE n 1.513 0.0100 1.513 0.0100 -ZVZ CAR NBG SINGLE n 1.454 0.0128 1.454 0.0128 -ZVZ NBG CAS SINGLE n 1.454 0.0128 1.454 0.0128 -ZVZ NBG CBD SINGLE n 1.366 0.0103 1.366 0.0103 -ZVZ CAS CAQ SINGLE n 1.513 0.0100 1.513 0.0100 -ZVZ CBD NAV DOUBLE y 1.345 0.0100 1.345 0.0100 -ZVZ CBD CAH SINGLE y 1.401 0.0100 1.401 0.0100 -ZVZ NAV CAG SINGLE y 1.344 0.0100 1.344 0.0100 -ZVZ CAG CAE DOUBLE y 1.374 0.0152 1.374 0.0152 -ZVZ CAE CAF SINGLE y 1.379 0.0113 1.379 0.0113 -ZVZ CAF CAH DOUBLE y 1.374 0.0100 1.374 0.0100 -ZVZ NAW HAW SINGLE n 1.016 0.0100 0.872 0.0200 -ZVZ CAA HAA1 SINGLE n 1.089 0.0100 0.971 0.0198 -ZVZ CAA HAA2 SINGLE n 1.089 0.0100 0.971 0.0198 -ZVZ CAA HAA3 SINGLE n 1.089 0.0100 0.971 0.0198 -ZVZ CAT HAT1 SINGLE n 1.089 0.0100 0.977 0.0137 -ZVZ CAT HAT2 SINGLE n 1.089 0.0100 0.977 0.0137 -ZVZ CAK HAK SINGLE n 1.082 0.0130 0.941 0.0179 -ZVZ CAN HAN SINGLE n 1.082 0.0130 0.964 0.0200 -ZVZ CAO HAO SINGLE n 1.082 0.0130 0.945 0.0164 -ZVZ CAM HAM SINGLE n 1.082 0.0130 0.949 0.0126 -ZVZ CAJ HAJ SINGLE n 1.082 0.0130 0.941 0.0168 -ZVZ CAI HAI SINGLE n 1.082 0.0130 0.941 0.0168 -ZVZ CAL HAL SINGLE n 1.082 0.0130 0.949 0.0126 -ZVZ CAU HAU1 SINGLE n 1.089 0.0100 0.982 0.0103 -ZVZ CAU HAU2 SINGLE n 1.089 0.0100 0.982 0.0103 -ZVZ CAP HAP1 SINGLE n 1.089 0.0100 0.978 0.0109 -ZVZ CAP HAP2 SINGLE n 1.089 0.0100 0.978 0.0109 -ZVZ CAR HAR1 SINGLE n 1.089 0.0100 0.987 0.0100 -ZVZ CAR HAR2 SINGLE n 1.089 0.0100 0.987 0.0100 -ZVZ CAS HAS1 SINGLE n 1.089 0.0100 0.987 0.0100 -ZVZ CAS HAS2 SINGLE n 1.089 0.0100 0.987 0.0100 -ZVZ CAQ HAQ1 SINGLE n 1.089 0.0100 0.978 0.0109 -ZVZ CAQ HAQ2 SINGLE n 1.089 0.0100 0.978 0.0109 -ZVZ CAG HAG SINGLE n 1.082 0.0130 0.943 0.0178 -ZVZ CAE HAE SINGLE n 1.082 0.0130 0.944 0.0200 -ZVZ CAF HAF SINGLE n 1.082 0.0130 0.944 0.0178 -ZVZ CAH HAH SINGLE n 1.082 0.0130 0.950 0.0159 +ZVZ OAC CAY DOUBLE n 1.238 0.0200 1.238 0.0200 +ZVZ CAY NAW SINGLE n 1.328 0.0100 1.328 0.0100 +ZVZ CAY CAT SINGLE n 1.512 0.0110 1.512 0.0110 +ZVZ NAW CAA SINGLE n 1.451 0.0100 1.451 0.0100 +ZVZ CAT OAX SINGLE n 1.424 0.0100 1.424 0.0100 +ZVZ OAX CBA SINGLE n 1.369 0.0100 1.369 0.0100 +ZVZ CBA CAK DOUBLE y 1.385 0.0121 1.385 0.0121 +ZVZ CBA CAO SINGLE y 1.384 0.0108 1.384 0.0108 +ZVZ CAK CAN SINGLE y 1.381 0.0104 1.381 0.0104 +ZVZ CAN CBE DOUBLE y 1.396 0.0100 1.396 0.0100 +ZVZ CAO CBC DOUBLE y 1.398 0.0100 1.398 0.0100 +ZVZ CBC CBE SINGLE y 1.402 0.0100 1.402 0.0100 +ZVZ CBC CAU SINGLE n 1.511 0.0100 1.511 0.0100 +ZVZ CBE CBB SINGLE n 1.488 0.0134 1.488 0.0134 +ZVZ CBB CAM DOUBLE y 1.393 0.0106 1.393 0.0106 +ZVZ CBB CAL SINGLE y 1.393 0.0106 1.393 0.0106 +ZVZ CAM CAJ SINGLE y 1.381 0.0100 1.381 0.0100 +ZVZ CAJ CAZ DOUBLE y 1.388 0.0115 1.388 0.0115 +ZVZ CAZ CAD SINGLE n 1.440 0.0107 1.440 0.0107 +ZVZ CAZ CAI SINGLE y 1.388 0.0115 1.388 0.0115 +ZVZ CAD NAB TRIPLE n 1.143 0.0104 1.143 0.0104 +ZVZ CAI CAL DOUBLE y 1.381 0.0100 1.381 0.0100 +ZVZ CAU NBF SINGLE n 1.469 0.0100 1.469 0.0100 +ZVZ NBF CAP SINGLE n 1.462 0.0100 1.462 0.0100 +ZVZ NBF CAQ SINGLE n 1.462 0.0100 1.462 0.0100 +ZVZ CAP CAR SINGLE n 1.512 0.0100 1.512 0.0100 +ZVZ CAR NBG SINGLE n 1.456 0.0100 1.456 0.0100 +ZVZ NBG CAS SINGLE n 1.456 0.0100 1.456 0.0100 +ZVZ NBG CBD SINGLE n 1.379 0.0100 1.379 0.0100 +ZVZ CAS CAQ SINGLE n 1.512 0.0100 1.512 0.0100 +ZVZ CBD NAV DOUBLE y 1.344 0.0100 1.344 0.0100 +ZVZ CBD CAH SINGLE y 1.394 0.0200 1.394 0.0200 +ZVZ NAV CAG SINGLE y 1.344 0.0100 1.344 0.0100 +ZVZ CAG CAE DOUBLE y 1.373 0.0197 1.373 0.0197 +ZVZ CAE CAF SINGLE y 1.379 0.0142 1.379 0.0142 +ZVZ CAF CAH DOUBLE y 1.368 0.0186 1.368 0.0186 +ZVZ NAW HAW SINGLE n 1.013 0.0120 0.871 0.0200 +ZVZ CAA HAA1 SINGLE n 1.092 0.0100 0.970 0.0200 +ZVZ CAA HAA2 SINGLE n 1.092 0.0100 0.970 0.0200 +ZVZ CAA HAA3 SINGLE n 1.092 0.0100 0.970 0.0200 +ZVZ CAT HAT1 SINGLE n 1.092 0.0100 0.977 0.0126 +ZVZ CAT HAT2 SINGLE n 1.092 0.0100 0.977 0.0126 +ZVZ CAK HAK SINGLE n 1.085 0.0150 0.941 0.0175 +ZVZ CAN HAN SINGLE n 1.085 0.0150 0.966 0.0200 +ZVZ CAO HAO SINGLE n 1.085 0.0150 0.945 0.0144 +ZVZ CAM HAM SINGLE n 1.085 0.0150 0.948 0.0146 +ZVZ CAJ HAJ SINGLE n 1.085 0.0150 0.943 0.0163 +ZVZ CAI HAI SINGLE n 1.085 0.0150 0.943 0.0163 +ZVZ CAL HAL SINGLE n 1.085 0.0150 0.948 0.0146 +ZVZ CAU HAU1 SINGLE n 1.092 0.0100 0.982 0.0141 +ZVZ CAU HAU2 SINGLE n 1.092 0.0100 0.982 0.0141 +ZVZ CAP HAP1 SINGLE n 1.092 0.0100 0.983 0.0115 +ZVZ CAP HAP2 SINGLE n 1.092 0.0100 0.983 0.0115 +ZVZ CAR HAR1 SINGLE n 1.092 0.0100 0.985 0.0100 +ZVZ CAR HAR2 SINGLE n 1.092 0.0100 0.985 0.0100 +ZVZ CAS HAS1 SINGLE n 1.092 0.0100 0.985 0.0100 +ZVZ CAS HAS2 SINGLE n 1.092 0.0100 0.985 0.0100 +ZVZ CAQ HAQ1 SINGLE n 1.092 0.0100 0.983 0.0115 +ZVZ CAQ HAQ2 SINGLE n 1.092 0.0100 0.983 0.0115 +ZVZ CAG HAG SINGLE n 1.085 0.0150 0.943 0.0175 +ZVZ CAE HAE SINGLE n 1.085 0.0150 0.943 0.0187 +ZVZ CAF HAF SINGLE n 1.085 0.0150 0.944 0.0187 +ZVZ CAH HAH SINGLE n 1.085 0.0150 0.940 0.0200 loop_ _chem_comp_angle.comp_id @@ -161,114 +227,114 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ZVZ OAC CAY NAW 123.368 1.50 -ZVZ OAC CAY CAT 119.661 1.50 -ZVZ NAW CAY CAT 116.972 1.50 -ZVZ CAY NAW CAA 122.359 1.50 -ZVZ CAY NAW HAW 118.988 1.94 -ZVZ CAA NAW HAW 118.653 1.58 -ZVZ NAW CAA HAA1 109.480 1.50 -ZVZ NAW CAA HAA2 109.480 1.50 -ZVZ NAW CAA HAA3 109.480 1.50 -ZVZ HAA1 CAA HAA2 109.279 1.79 -ZVZ HAA1 CAA HAA3 109.279 1.79 -ZVZ HAA2 CAA HAA3 109.279 1.79 -ZVZ CAY CAT OAX 110.982 2.52 -ZVZ CAY CAT HAT1 109.413 1.50 -ZVZ CAY CAT HAT2 109.413 1.50 -ZVZ OAX CAT HAT1 109.578 1.50 -ZVZ OAX CAT HAT2 109.578 1.50 -ZVZ HAT1 CAT HAT2 108.122 1.50 -ZVZ CAT OAX CBA 118.110 1.50 -ZVZ OAX CBA CAK 120.238 3.00 -ZVZ OAX CBA CAO 119.692 3.00 -ZVZ CAK CBA CAO 120.070 1.50 -ZVZ CBA CAK CAN 119.876 1.50 -ZVZ CBA CAK HAK 120.080 1.50 -ZVZ CAN CAK HAK 120.044 1.50 -ZVZ CAK CAN CBE 120.755 1.50 -ZVZ CAK CAN HAN 119.587 1.50 -ZVZ CBE CAN HAN 119.658 1.50 -ZVZ CBA CAO CBC 120.850 1.50 -ZVZ CBA CAO HAO 119.877 1.50 -ZVZ CBC CAO HAO 119.268 1.50 -ZVZ CAO CBC CBE 119.268 1.50 -ZVZ CAO CBC CAU 119.879 1.50 -ZVZ CBE CBC CAU 120.853 1.88 -ZVZ CAN CBE CBC 119.187 1.50 -ZVZ CAN CBE CBB 119.234 1.50 -ZVZ CBC CBE CBB 121.580 2.06 -ZVZ CBE CBB CAM 121.118 1.50 -ZVZ CBE CBB CAL 121.118 1.50 -ZVZ CAM CBB CAL 117.764 1.50 -ZVZ CBB CAM CAJ 121.265 1.50 -ZVZ CBB CAM HAM 119.375 1.50 -ZVZ CAJ CAM HAM 119.360 1.50 -ZVZ CAM CAJ CAZ 119.849 1.50 -ZVZ CAM CAJ HAJ 119.770 1.50 -ZVZ CAZ CAJ HAJ 120.380 1.50 -ZVZ CAJ CAZ CAD 119.997 1.50 -ZVZ CAJ CAZ CAI 120.007 1.50 -ZVZ CAD CAZ CAI 119.997 1.50 -ZVZ CAZ CAD NAB 177.968 1.50 -ZVZ CAZ CAI CAL 119.849 1.50 -ZVZ CAZ CAI HAI 120.380 1.50 -ZVZ CAL CAI HAI 119.770 1.50 -ZVZ CBB CAL CAI 121.265 1.50 -ZVZ CBB CAL HAL 119.375 1.50 -ZVZ CAI CAL HAL 119.360 1.50 -ZVZ CBC CAU NBF 113.178 1.54 -ZVZ CBC CAU HAU1 109.072 1.50 -ZVZ CBC CAU HAU2 109.072 1.50 -ZVZ NBF CAU HAU1 108.958 1.50 -ZVZ NBF CAU HAU2 108.958 1.50 -ZVZ HAU1 CAU HAU2 107.841 1.50 -ZVZ CAU NBF CAP 111.092 1.50 -ZVZ CAU NBF CAQ 111.092 1.50 -ZVZ CAP NBF CAQ 109.260 1.50 -ZVZ NBF CAP CAR 110.760 1.50 -ZVZ NBF CAP HAP1 109.507 1.50 -ZVZ NBF CAP HAP2 109.507 1.50 -ZVZ CAR CAP HAP1 109.482 1.50 -ZVZ CAR CAP HAP2 109.482 1.50 -ZVZ HAP1 CAP HAP2 108.187 1.50 -ZVZ CAP CAR NBG 110.457 1.50 -ZVZ CAP CAR HAR1 109.514 1.50 -ZVZ CAP CAR HAR2 109.514 1.50 -ZVZ NBG CAR HAR1 109.309 1.50 -ZVZ NBG CAR HAR2 109.309 1.50 -ZVZ HAR1 CAR HAR2 108.196 1.50 -ZVZ CAR NBG CAS 113.410 1.54 -ZVZ CAR NBG CBD 123.295 1.63 -ZVZ CAS NBG CBD 123.295 1.63 -ZVZ NBG CAS CAQ 110.457 1.50 -ZVZ NBG CAS HAS1 109.309 1.50 -ZVZ NBG CAS HAS2 109.309 1.50 -ZVZ CAQ CAS HAS1 109.514 1.50 -ZVZ CAQ CAS HAS2 109.514 1.50 -ZVZ HAS1 CAS HAS2 108.196 1.50 -ZVZ NBF CAQ CAS 110.760 1.50 -ZVZ NBF CAQ HAQ1 109.507 1.50 -ZVZ NBF CAQ HAQ2 109.507 1.50 -ZVZ CAS CAQ HAQ1 109.482 1.50 -ZVZ CAS CAQ HAQ2 109.482 1.50 -ZVZ HAQ1 CAQ HAQ2 108.187 1.50 -ZVZ NBG CBD NAV 116.259 1.50 -ZVZ NBG CBD CAH 121.724 1.50 -ZVZ NAV CBD CAH 122.018 1.71 -ZVZ CBD NAV CAG 117.515 1.50 -ZVZ NAV CAG CAE 124.020 1.50 -ZVZ NAV CAG HAG 117.502 1.88 -ZVZ CAE CAG HAG 118.478 1.50 -ZVZ CAG CAE CAF 118.239 1.50 -ZVZ CAG CAE HAE 120.810 1.50 -ZVZ CAF CAE HAE 120.951 1.50 -ZVZ CAE CAF CAH 119.911 1.50 -ZVZ CAE CAF HAF 120.341 1.50 -ZVZ CAH CAF HAF 119.748 1.50 -ZVZ CBD CAH CAF 118.297 1.50 -ZVZ CBD CAH HAH 120.733 1.50 -ZVZ CAF CAH HAH 120.970 1.50 +ZVZ OAC CAY NAW 123.293 1.64 +ZVZ OAC CAY CAT 119.734 1.50 +ZVZ NAW CAY CAT 116.973 1.53 +ZVZ CAY NAW CAA 122.252 1.50 +ZVZ CAY NAW HAW 118.985 3.00 +ZVZ CAA NAW HAW 118.763 3.00 +ZVZ NAW CAA HAA1 109.501 1.50 +ZVZ NAW CAA HAA2 109.501 1.50 +ZVZ NAW CAA HAA3 109.501 1.50 +ZVZ HAA1 CAA HAA2 109.325 3.00 +ZVZ HAA1 CAA HAA3 109.325 3.00 +ZVZ HAA2 CAA HAA3 109.325 3.00 +ZVZ CAY CAT OAX 111.157 3.00 +ZVZ CAY CAT HAT1 109.235 1.50 +ZVZ CAY CAT HAT2 109.235 1.50 +ZVZ OAX CAT HAT1 109.547 1.50 +ZVZ OAX CAT HAT2 109.547 1.50 +ZVZ HAT1 CAT HAT2 108.228 1.50 +ZVZ CAT OAX CBA 117.636 1.77 +ZVZ OAX CBA CAK 120.488 3.00 +ZVZ OAX CBA CAO 119.822 3.00 +ZVZ CAK CBA CAO 119.690 1.50 +ZVZ CBA CAK CAN 119.630 1.50 +ZVZ CBA CAK HAK 120.192 1.50 +ZVZ CAN CAK HAK 120.179 1.50 +ZVZ CAK CAN CBE 122.157 1.50 +ZVZ CAK CAN HAN 118.889 1.50 +ZVZ CBE CAN HAN 118.953 1.50 +ZVZ CBA CAO CBC 120.678 1.50 +ZVZ CBA CAO HAO 119.931 1.50 +ZVZ CBC CAO HAO 119.391 1.50 +ZVZ CAO CBC CBE 118.949 1.50 +ZVZ CAO CBC CAU 120.025 1.75 +ZVZ CBE CBC CAU 121.026 3.00 +ZVZ CAN CBE CBC 118.896 1.50 +ZVZ CAN CBE CBB 119.121 1.91 +ZVZ CBC CBE CBB 121.983 3.00 +ZVZ CBE CBB CAM 121.079 1.50 +ZVZ CBE CBB CAL 121.079 1.50 +ZVZ CAM CBB CAL 117.843 1.50 +ZVZ CBB CAM CAJ 121.252 1.50 +ZVZ CBB CAM HAM 119.386 1.50 +ZVZ CAJ CAM HAM 119.363 1.50 +ZVZ CAM CAJ CAZ 119.806 1.50 +ZVZ CAM CAJ HAJ 119.824 1.50 +ZVZ CAZ CAJ HAJ 120.370 1.50 +ZVZ CAJ CAZ CAD 119.979 1.50 +ZVZ CAJ CAZ CAI 120.042 1.50 +ZVZ CAD CAZ CAI 119.979 1.50 +ZVZ CAZ CAD NAB 180.000 3.00 +ZVZ CAZ CAI CAL 119.806 1.50 +ZVZ CAZ CAI HAI 120.370 1.50 +ZVZ CAL CAI HAI 119.824 1.50 +ZVZ CBB CAL CAI 121.252 1.50 +ZVZ CBB CAL HAL 119.386 1.50 +ZVZ CAI CAL HAL 119.363 1.50 +ZVZ CBC CAU NBF 113.238 2.34 +ZVZ CBC CAU HAU1 109.180 1.50 +ZVZ CBC CAU HAU2 109.180 1.50 +ZVZ NBF CAU HAU1 108.907 1.50 +ZVZ NBF CAU HAU2 108.907 1.50 +ZVZ HAU1 CAU HAU2 107.874 3.00 +ZVZ CAU NBF CAP 111.070 1.50 +ZVZ CAU NBF CAQ 111.070 1.50 +ZVZ CAP NBF CAQ 109.085 1.50 +ZVZ NBF CAP CAR 110.839 1.50 +ZVZ NBF CAP HAP1 109.495 1.50 +ZVZ NBF CAP HAP2 109.495 1.50 +ZVZ CAR CAP HAP1 109.480 1.50 +ZVZ CAR CAP HAP2 109.480 1.50 +ZVZ HAP1 CAP HAP2 108.210 1.50 +ZVZ CAP CAR NBG 110.204 1.50 +ZVZ CAP CAR HAR1 109.538 1.50 +ZVZ CAP CAR HAR2 109.538 1.50 +ZVZ NBG CAR HAR1 109.437 1.50 +ZVZ NBG CAR HAR2 109.437 1.50 +ZVZ HAR1 CAR HAR2 108.159 1.50 +ZVZ CAR NBG CAS 114.583 2.91 +ZVZ CAR NBG CBD 122.709 3.00 +ZVZ CAS NBG CBD 122.709 3.00 +ZVZ NBG CAS CAQ 110.204 1.50 +ZVZ NBG CAS HAS1 109.437 1.50 +ZVZ NBG CAS HAS2 109.437 1.50 +ZVZ CAQ CAS HAS1 109.538 1.50 +ZVZ CAQ CAS HAS2 109.538 1.50 +ZVZ HAS1 CAS HAS2 108.159 1.50 +ZVZ NBF CAQ CAS 110.839 1.50 +ZVZ NBF CAQ HAQ1 109.495 1.50 +ZVZ NBF CAQ HAQ2 109.495 1.50 +ZVZ CAS CAQ HAQ1 109.480 1.50 +ZVZ CAS CAQ HAQ2 109.480 1.50 +ZVZ HAQ1 CAQ HAQ2 108.210 1.50 +ZVZ NBG CBD NAV 116.114 1.50 +ZVZ NBG CBD CAH 121.265 1.58 +ZVZ NAV CBD CAH 122.621 3.00 +ZVZ CBD NAV CAG 117.333 1.50 +ZVZ NAV CAG CAE 123.703 1.50 +ZVZ NAV CAG HAG 117.860 1.50 +ZVZ CAE CAG HAG 118.437 1.50 +ZVZ CAG CAE CAF 118.344 1.50 +ZVZ CAG CAE HAE 120.761 1.50 +ZVZ CAF CAE HAE 120.895 1.50 +ZVZ CAE CAF CAH 120.029 1.50 +ZVZ CAE CAF HAF 120.288 1.50 +ZVZ CAH CAF HAF 119.683 1.50 +ZVZ CBD CAH CAF 117.978 1.50 +ZVZ CBD CAH HAH 120.903 1.50 +ZVZ CAF CAH HAH 121.109 1.50 loop_ _chem_comp_tor.comp_id @@ -280,40 +346,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ZVZ const_51 CAU CBC CBE CAN 180.000 10.0 2 -ZVZ sp2_sp3_26 CAO CBC CAU NBF -90.000 10.0 6 -ZVZ sp2_sp2_7 CAM CBB CBE CAN 180.000 5.0 2 -ZVZ const_18 CAJ CAM CBB CBE 180.000 10.0 2 -ZVZ const_62 CAI CAL CBB CBE 180.000 10.0 2 -ZVZ const_21 CAZ CAJ CAM CBB 0.000 10.0 2 -ZVZ const_26 CAM CAJ CAZ CAD 180.000 10.0 2 -ZVZ other_tor_1 NAB CAD CAZ CAJ 90.000 10.0 1 -ZVZ const_30 CAL CAI CAZ CAD 180.000 10.0 2 -ZVZ const_33 CAZ CAI CAL CBB 0.000 10.0 2 -ZVZ sp2_sp2_3 OAC CAY NAW CAA 0.000 5.0 2 -ZVZ sp2_sp3_14 OAC CAY CAT OAX 120.000 10.0 6 -ZVZ sp3_sp3_29 CBC CAU NBF CAP -60.000 10.0 3 -ZVZ sp3_sp3_2 CAR CAP NBF CAU 180.000 10.0 3 -ZVZ sp3_sp3_35 CAS CAQ NBF CAU -60.000 10.0 3 -ZVZ sp3_sp3_7 NBF CAP CAR NBG -60.000 10.0 3 -ZVZ sp2_sp3_1 CAS NBG CAR CAP 0.000 10.0 6 -ZVZ sp2_sp3_7 CAR NBG CAS CAQ 0.000 10.0 6 -ZVZ sp2_sp2_13 NAV CBD NBG CAR 0.000 5.0 2 -ZVZ sp3_sp3_16 NBF CAQ CAS NBG 60.000 10.0 3 -ZVZ const_sp2_sp2_2 NBG CBD NAV CAG 180.000 5.0 2 -ZVZ const_66 CAF CAH CBD NBG 180.000 10.0 2 -ZVZ const_sp2_sp2_3 CAE CAG NAV CBD 0.000 5.0 2 -ZVZ const_sp2_sp2_5 CAF CAE CAG NAV 0.000 5.0 2 -ZVZ sp2_sp3_19 CAY NAW CAA HAA1 0.000 10.0 6 -ZVZ const_sp2_sp2_9 CAG CAE CAF CAH 0.000 5.0 2 -ZVZ const_13 CAE CAF CAH CBD 0.000 10.0 2 -ZVZ sp3_sp3_25 CAY CAT OAX CBA 180.000 10.0 3 -ZVZ sp2_sp2_5 CAK CBA OAX CAT 180.000 5.0 2 -ZVZ const_38 CAN CAK CBA OAX 180.000 10.0 2 -ZVZ const_58 CBC CAO CBA OAX 180.000 10.0 2 -ZVZ const_41 CBA CAK CAN CBE 0.000 10.0 2 -ZVZ const_45 CAK CAN CBE CBC 0.000 10.0 2 -ZVZ const_54 CBA CAO CBC CAU 180.000 10.0 2 +ZVZ const_0 CAU CBC CBE CAN 180.000 0.0 1 +ZVZ sp2_sp3_1 CAO CBC CAU NBF -90.000 20.0 6 +ZVZ sp2_sp2_1 CAM CBB CBE CAN 180.000 5.0 2 +ZVZ const_1 CAJ CAM CBB CBE 180.000 0.0 1 +ZVZ const_2 CAI CAL CBB CBE 180.000 0.0 1 +ZVZ const_3 CAZ CAJ CAM CBB 0.000 0.0 1 +ZVZ const_4 CAM CAJ CAZ CAD 180.000 0.0 1 +ZVZ const_5 CAL CAI CAZ CAD 180.000 0.0 1 +ZVZ const_6 CAZ CAI CAL CBB 0.000 0.0 1 +ZVZ sp2_sp2_2 OAC CAY NAW CAA 0.000 5.0 2 +ZVZ sp2_sp3_2 OAC CAY CAT OAX 120.000 20.0 6 +ZVZ sp3_sp3_1 CBC CAU NBF CAP -60.000 10.0 3 +ZVZ sp3_sp3_2 CAR CAP NBF CAU 180.000 10.0 3 +ZVZ sp3_sp3_3 CAS CAQ NBF CAU -60.000 10.0 3 +ZVZ sp3_sp3_4 NBF CAP CAR NBG -60.000 10.0 3 +ZVZ sp2_sp3_3 CAS NBG CAR CAP 0.000 20.0 6 +ZVZ sp2_sp3_4 CAR NBG CAS CAQ 0.000 20.0 6 +ZVZ sp2_sp2_3 NAV CBD NBG CAR 0.000 5.0 2 +ZVZ sp3_sp3_5 NBF CAQ CAS NBG 60.000 10.0 3 +ZVZ const_7 NBG CBD NAV CAG 180.000 0.0 1 +ZVZ const_8 CAF CAH CBD NBG 180.000 0.0 1 +ZVZ const_9 CAE CAG NAV CBD 0.000 0.0 1 +ZVZ const_10 CAF CAE CAG NAV 0.000 0.0 1 +ZVZ sp2_sp3_5 CAY NAW CAA HAA1 0.000 20.0 6 +ZVZ const_11 CAG CAE CAF CAH 0.000 0.0 1 +ZVZ const_12 CAE CAF CAH CBD 0.000 0.0 1 +ZVZ sp2_sp3_6 CAY CAT OAX CBA 180.000 20.0 3 +ZVZ sp2_sp2_4 CAK CBA OAX CAT 180.000 5.0 2 +ZVZ const_13 CAN CAK CBA OAX 180.000 0.0 1 +ZVZ const_14 CBC CAO CBA OAX 180.000 0.0 1 +ZVZ const_15 CBA CAK CAN CBE 0.000 0.0 1 +ZVZ const_16 CAK CAN CBE CBC 0.000 0.0 1 +ZVZ const_17 CBA CAO CBC CAU 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -378,26 +443,56 @@ ZVZ plan-6 CAS 0.020 ZVZ plan-6 CBD 0.020 ZVZ plan-6 NBG 0.020 +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ZVZ ring-1 CBA YES +ZVZ ring-1 CAK YES +ZVZ ring-1 CAN YES +ZVZ ring-1 CAO YES +ZVZ ring-1 CBC YES +ZVZ ring-1 CBE YES +ZVZ ring-2 CBB YES +ZVZ ring-2 CAM YES +ZVZ ring-2 CAJ YES +ZVZ ring-2 CAZ YES +ZVZ ring-2 CAI YES +ZVZ ring-2 CAL YES +ZVZ ring-3 NBF NO +ZVZ ring-3 CAP NO +ZVZ ring-3 CAR NO +ZVZ ring-3 NBG NO +ZVZ ring-3 CAS NO +ZVZ ring-3 CAQ NO +ZVZ ring-4 CBD YES +ZVZ ring-4 NAV YES +ZVZ ring-4 CAG YES +ZVZ ring-4 CAE YES +ZVZ ring-4 CAF YES +ZVZ ring-4 CAH YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -ZVZ SMILES ACDLabs 12.01 N#Cc4ccc(c1c(cc(OCC(=O)NC)cc1)CN3CCN(c2ncccc2)CC3)cc4 -ZVZ InChI InChI 1.03 InChI=1S/C26H27N5O2/c1-28-26(32)19-33-23-9-10-24(21-7-5-20(17-27)6-8-21)22(16-23)18-30-12-14-31(15-13-30)25-4-2-3-11-29-25/h2-11,16H,12-15,18-19H2,1H3,(H,28,32) -ZVZ InChIKey InChI 1.03 MATAFJDAEJJYTE-UHFFFAOYSA-N -ZVZ SMILES_CANONICAL CACTVS 3.385 CNC(=O)COc1ccc(c(CN2CCN(CC2)c3ccccn3)c1)c4ccc(cc4)C#N -ZVZ SMILES CACTVS 3.385 CNC(=O)COc1ccc(c(CN2CCN(CC2)c3ccccn3)c1)c4ccc(cc4)C#N -ZVZ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 CNC(=O)COc1ccc(c(c1)CN2CCN(CC2)c3ccccn3)c4ccc(cc4)C#N -ZVZ SMILES "OpenEye OEToolkits" 1.9.2 CNC(=O)COc1ccc(c(c1)CN2CCN(CC2)c3ccccn3)c4ccc(cc4)C#N +ZVZ SMILES ACDLabs 12.01 "N#Cc4ccc(c1c(cc(OCC(=O)NC)cc1)CN3CCN(c2ncccc2)CC3)cc4" +ZVZ InChI InChI 1.03 "InChI=1S/C26H27N5O2/c1-28-26(32)19-33-23-9-10-24(21-7-5-20(17-27)6-8-21)22(16-23)18-30-12-14-31(15-13-30)25-4-2-3-11-29-25/h2-11,16H,12-15,18-19H2,1H3,(H,28,32)" +ZVZ InChIKey InChI 1.03 MATAFJDAEJJYTE-UHFFFAOYSA-N +ZVZ SMILES_CANONICAL CACTVS 3.385 "CNC(=O)COc1ccc(c(CN2CCN(CC2)c3ccccn3)c1)c4ccc(cc4)C#N" +ZVZ SMILES CACTVS 3.385 "CNC(=O)COc1ccc(c(CN2CCN(CC2)c3ccccn3)c1)c4ccc(cc4)C#N" +ZVZ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CNC(=O)COc1ccc(c(c1)CN2CCN(CC2)c3ccccn3)c4ccc(cc4)C#N" +ZVZ SMILES "OpenEye OEToolkits" 1.9.2 "CNC(=O)COc1ccc(c(c1)CN2CCN(CC2)c3ccccn3)c4ccc(cc4)C#N" loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ZVZ acedrg 243 "dictionary generator" -ZVZ acedrg_database 11 "data source" -ZVZ rdkit 2017.03.2 "Chemoinformatics tool" -ZVZ refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZVZ acedrg 326 "dictionary generator" +ZVZ acedrg_database 12 "data source" +ZVZ rdkit 2023.03.3 "Chemoinformatics tool" +ZVZ servalcat 0.4.120 'optimization tool' diff --git a/z/ZZ5.cif b/z/ZZ5.cif index 742bf8ec7..d1ca87eba 100644 --- a/z/ZZ5.cif +++ b/z/ZZ5.cif @@ -7,111 +7,157 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ZZ5 ZZ5 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE NON-POLYMER 40 25 . +ZZ5 ZZ5 "3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE" NON-POLYMER 40 25 . data_comp_ZZ5 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ZZ5 N19 N NSP 0 31.107 11.209 21.160 -ZZ5 C14 C CSP 0 31.114 10.801 22.237 -ZZ5 C6 C CR6 0 30.991 10.288 23.575 -ZZ5 C13 C CR6 0 29.715 10.220 24.186 -ZZ5 N18 N NH2 0 28.622 10.635 23.511 -ZZ5 N8 N NRD6 0 29.555 9.752 25.422 -ZZ5 C3 C CR56 0 30.633 9.331 26.116 -ZZ5 S7 S S2 0 30.654 8.716 27.663 -ZZ5 C9 C CR5 0 32.306 8.455 27.755 -ZZ5 C15 C C 0 32.918 7.891 28.971 -ZZ5 N20 N NH2 0 32.114 7.599 29.986 -ZZ5 O21 O O 0 34.134 7.707 29.017 -ZZ5 C4 C CR5 0 32.921 8.837 26.581 -ZZ5 N10 N NH2 0 34.304 8.734 26.366 -ZZ5 C1 C CR56 0 31.959 9.355 25.600 -ZZ5 C2 C CR6 0 32.134 9.853 24.283 -ZZ5 C5 C CR6 0 33.489 9.916 23.662 -ZZ5 C12 C CR16 0 34.197 11.112 23.606 -ZZ5 C17 C CR16 0 35.455 11.182 23.026 -ZZ5 C11 C CR16 0 34.082 8.781 23.117 -ZZ5 C16 C CR16 0 35.341 8.831 22.536 -ZZ5 C22 C CR6 0 36.035 10.036 22.492 -ZZ5 O23 O O2 0 37.277 10.067 21.910 -ZZ5 C24 C CH2 0 38.411 10.485 22.684 -ZZ5 C25 C CH3 0 38.675 9.449 23.738 -ZZ5 H181 H H 0 28.205 11.366 23.760 -ZZ5 H182 H H 0 28.330 10.174 22.825 -ZZ5 H201 H H 0 32.460 7.260 30.726 -ZZ5 H202 H H 0 31.243 7.745 29.919 -ZZ5 H101 H H 0 34.616 8.100 25.876 -ZZ5 H102 H H 0 34.837 9.305 26.727 -ZZ5 H12 H H 0 33.814 11.897 23.968 -ZZ5 H17 H H 0 35.919 12.001 23.000 -ZZ5 H11 H H 0 33.621 7.957 23.143 -ZZ5 H16 H H 0 35.725 8.052 22.174 -ZZ5 H241 H H 0 38.234 11.354 23.100 -ZZ5 H242 H H 0 39.192 10.577 22.101 -ZZ5 H251 H H 0 39.609 9.488 24.003 -ZZ5 H252 H H 0 38.477 8.565 23.386 -ZZ5 H253 H H 0 38.114 9.621 24.512 +ZZ5 N19 N19 N NSP 0 -0.132 -4.200 -1.174 +ZZ5 C14 C14 C CSP 0 0.642 -3.369 -1.040 +ZZ5 C6 C6 C CR6 0 1.620 -2.332 -0.876 +ZZ5 C13 C13 C CR6 0 2.981 -2.632 -1.183 +ZZ5 N18 N18 N NH2 0 3.378 -3.870 -1.546 +ZZ5 N8 N8 N N20 0 3.920 -1.716 -1.096 +ZZ5 C3 C3 C CR56 0 3.572 -0.472 -0.732 +ZZ5 S7 S7 S S2 0 4.781 0.755 -0.592 +ZZ5 C9 C9 C CR5 0 3.562 1.914 -0.129 +ZZ5 C15 C15 C C 0 3.961 3.310 0.184 +ZZ5 N20 N20 N NH2 0 5.244 3.652 0.105 +ZZ5 O21 O21 O O 0 3.101 4.141 0.514 +ZZ5 C4 C4 C CR5 0 2.286 1.381 -0.075 +ZZ5 N10 N10 N NH2 0 1.207 2.127 0.272 +ZZ5 C1 C1 C CR56 0 2.273 -0.033 -0.437 +ZZ5 C2 C2 C CR6 0 1.228 -1.018 -0.562 +ZZ5 C5 C5 C CR6 0 -0.204 -0.736 -0.247 +ZZ5 C12 C12 C CR16 0 -0.920 -1.473 0.695 +ZZ5 C17 C17 C CR16 0 -2.261 -1.236 0.944 +ZZ5 C11 C11 C CR16 0 -0.941 0.130 -1.051 +ZZ5 C16 C16 C CR16 0 -2.281 0.382 -0.817 +ZZ5 C22 C22 C CR6 0 -2.959 -0.306 0.176 +ZZ5 O23 O23 O O 0 -4.288 0.070 0.243 +ZZ5 C24 C24 C CH2 0 -5.200 -0.489 1.207 +ZZ5 C25 C25 C CH3 0 -6.416 0.381 1.237 +ZZ5 H181 H181 H H 0 4.220 -4.022 -1.739 +ZZ5 H182 H182 H H 0 2.808 -4.530 -1.585 +ZZ5 H201 H201 H H 0 5.491 4.471 0.286 +ZZ5 H202 H202 H H 0 5.847 3.062 -0.128 +ZZ5 H101 H101 H H 0 0.447 1.774 0.452 +ZZ5 H102 H102 H H 0 1.258 2.996 0.301 +ZZ5 H12 H12 H H 0 -0.459 -2.091 1.243 +ZZ5 H17 H17 H H 0 -2.695 -1.715 1.626 +ZZ5 H11 H11 H H 0 -0.495 0.625 -1.721 +ZZ5 H16 H16 H H 0 -2.738 1.012 -1.345 +ZZ5 H241 H241 H H 0 -4.786 -0.514 2.093 +ZZ5 H242 H242 H H 0 -5.443 -1.402 0.950 +ZZ5 H251 H251 H H 0 -7.062 0.016 1.864 +ZZ5 H252 H252 H H 0 -6.812 0.418 0.351 +ZZ5 H253 H253 H H 0 -6.167 1.277 1.516 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZZ5 N19 N(CC[6a]) +ZZ5 C14 C(C[6a]C[6a]2)(N) +ZZ5 C6 C[6a](C[6a]C[5a,6a]C[6a])(C[6a]N[6a]N)(CN){4|C<3>} +ZZ5 C13 C[6a](N[6a]C[5a,6a])(C[6a]C[6a]C)(NHH){1|S<2>,2|C<3>} +ZZ5 N18 N(C[6a]C[6a]N[6a])(H)2 +ZZ5 N8 N[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]N){1|C<2>,3|C<3>} +ZZ5 C3 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a]){2|N<3>,3|C<3>} +ZZ5 S7 S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|N<3>,2|C<3>} +ZZ5 C9 C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO){1|C<3>,1|N<2>} +ZZ5 C15 C(C[5a]C[5a]S[5a])(NHH)(O) +ZZ5 N20 N(CC[5a]O)(H)2 +ZZ5 O21 O(CC[5a]N) +ZZ5 C4 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(NHH){1|N<2>,2|C<3>} +ZZ5 N10 N(C[5a]C[5a,6a]C[5a])(H)2 +ZZ5 C1 C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]N)(C[6a]C[6a]2){1|C<2>,4|C<3>} +ZZ5 C2 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(C[6a]C[6a]C){1|N<2>,1|S<2>,2|H<1>,2|N<3>,3|C<3>} +ZZ5 C5 C[6a](C[6a]C[5a,6a]C[6a])(C[6a]C[6a]H)2{1|C<2>,2|H<1>,4|C<3>} +ZZ5 C12 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +ZZ5 C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +ZZ5 C11 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>} +ZZ5 C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +ZZ5 C22 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +ZZ5 O23 O(C[6a]C[6a]2)(CCHH) +ZZ5 C24 C(OC[6a])(CH3)(H)2 +ZZ5 C25 C(CHHO)(H)3 +ZZ5 H181 H(NC[6a]H) +ZZ5 H182 H(NC[6a]H) +ZZ5 H201 H(NCH) +ZZ5 H202 H(NCH) +ZZ5 H101 H(NC[5a]H) +ZZ5 H102 H(NC[5a]H) +ZZ5 H12 H(C[6a]C[6a]2) +ZZ5 H17 H(C[6a]C[6a]2) +ZZ5 H11 H(C[6a]C[6a]2) +ZZ5 H16 H(C[6a]C[6a]2) +ZZ5 H241 H(CCHO) +ZZ5 H242 H(CCHO) +ZZ5 H251 H(CCHH) +ZZ5 H252 H(CCHH) +ZZ5 H253 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ZZ5 N19 C14 TRIPLE n 1.149 0.0200 1.149 0.0200 -ZZ5 C14 C6 SINGLE n 1.436 0.0100 1.436 0.0100 -ZZ5 C6 C13 DOUBLE y 1.396 0.0185 1.396 0.0185 -ZZ5 C6 C2 SINGLE y 1.401 0.0142 1.401 0.0142 -ZZ5 C13 N18 SINGLE n 1.348 0.0160 1.348 0.0160 -ZZ5 C13 N8 SINGLE y 1.322 0.0146 1.322 0.0146 -ZZ5 N8 C3 DOUBLE y 1.338 0.0176 1.338 0.0176 -ZZ5 C3 S7 SINGLE y 1.695 0.0200 1.695 0.0200 -ZZ5 C3 C1 SINGLE y 1.401 0.0200 1.401 0.0200 -ZZ5 S7 C9 SINGLE y 1.695 0.0200 1.695 0.0200 -ZZ5 C9 C15 SINGLE n 1.467 0.0127 1.467 0.0127 -ZZ5 C9 C4 DOUBLE y 1.375 0.0100 1.375 0.0100 -ZZ5 C15 N20 SINGLE n 1.325 0.0100 1.325 0.0100 -ZZ5 C15 O21 DOUBLE n 1.231 0.0100 1.231 0.0100 -ZZ5 C4 N10 SINGLE n 1.402 0.0200 1.402 0.0200 -ZZ5 C4 C1 SINGLE y 1.427 0.0190 1.427 0.0190 -ZZ5 C1 C2 DOUBLE y 1.409 0.0132 1.409 0.0132 -ZZ5 C2 C5 SINGLE n 1.490 0.0100 1.490 0.0100 -ZZ5 C5 C12 DOUBLE y 1.388 0.0100 1.388 0.0100 -ZZ5 C5 C11 SINGLE y 1.388 0.0100 1.388 0.0100 -ZZ5 C12 C17 SINGLE y 1.384 0.0100 1.384 0.0100 -ZZ5 C17 C22 DOUBLE y 1.386 0.0109 1.386 0.0109 -ZZ5 C11 C16 DOUBLE y 1.384 0.0100 1.384 0.0100 -ZZ5 C16 C22 SINGLE y 1.386 0.0109 1.386 0.0109 -ZZ5 C22 O23 SINGLE n 1.369 0.0106 1.369 0.0106 -ZZ5 O23 C24 SINGLE n 1.432 0.0104 1.432 0.0104 -ZZ5 C24 C25 SINGLE n 1.498 0.0164 1.498 0.0164 -ZZ5 N18 H181 SINGLE n 1.016 0.0100 0.877 0.0200 -ZZ5 N18 H182 SINGLE n 1.016 0.0100 0.877 0.0200 -ZZ5 N20 H201 SINGLE n 1.016 0.0100 0.884 0.0200 -ZZ5 N20 H202 SINGLE n 1.016 0.0100 0.884 0.0200 -ZZ5 N10 H101 SINGLE n 1.016 0.0100 0.860 0.0100 -ZZ5 N10 H102 SINGLE n 1.016 0.0100 0.860 0.0100 -ZZ5 C12 H12 SINGLE n 1.082 0.0130 0.945 0.0186 -ZZ5 C17 H17 SINGLE n 1.082 0.0130 0.941 0.0179 -ZZ5 C11 H11 SINGLE n 1.082 0.0130 0.945 0.0186 -ZZ5 C16 H16 SINGLE n 1.082 0.0130 0.941 0.0179 -ZZ5 C24 H241 SINGLE n 1.089 0.0100 0.979 0.0127 -ZZ5 C24 H242 SINGLE n 1.089 0.0100 0.979 0.0127 -ZZ5 C25 H251 SINGLE n 1.089 0.0100 0.971 0.0156 -ZZ5 C25 H252 SINGLE n 1.089 0.0100 0.971 0.0156 -ZZ5 C25 H253 SINGLE n 1.089 0.0100 0.971 0.0156 +ZZ5 N19 C14 TRIPLE n 1.143 0.0104 1.143 0.0104 +ZZ5 C14 C6 SINGLE n 1.433 0.0100 1.433 0.0100 +ZZ5 C6 C13 DOUBLE y 1.419 0.0184 1.419 0.0184 +ZZ5 C6 C2 SINGLE y 1.398 0.0100 1.398 0.0100 +ZZ5 C13 N18 SINGLE n 1.344 0.0116 1.344 0.0116 +ZZ5 C13 N8 SINGLE y 1.327 0.0178 1.327 0.0178 +ZZ5 N8 C3 DOUBLE y 1.350 0.0156 1.350 0.0156 +ZZ5 C3 S7 SINGLE y 1.732 0.0100 1.732 0.0100 +ZZ5 C3 C1 SINGLE y 1.389 0.0187 1.389 0.0187 +ZZ5 S7 C9 SINGLE y 1.748 0.0100 1.748 0.0100 +ZZ5 C9 C15 SINGLE n 1.467 0.0200 1.467 0.0200 +ZZ5 C9 C4 DOUBLE y 1.379 0.0100 1.379 0.0100 +ZZ5 C15 N20 SINGLE n 1.327 0.0124 1.327 0.0124 +ZZ5 C15 O21 DOUBLE n 1.240 0.0100 1.240 0.0100 +ZZ5 C4 N10 SINGLE n 1.351 0.0127 1.351 0.0127 +ZZ5 C4 C1 SINGLE y 1.446 0.0100 1.446 0.0100 +ZZ5 C1 C2 DOUBLE y 1.404 0.0168 1.404 0.0168 +ZZ5 C2 C5 SINGLE n 1.486 0.0100 1.486 0.0100 +ZZ5 C5 C12 DOUBLE y 1.392 0.0100 1.392 0.0100 +ZZ5 C5 C11 SINGLE y 1.392 0.0100 1.392 0.0100 +ZZ5 C12 C17 SINGLE y 1.384 0.0100 1.384 0.0100 +ZZ5 C17 C22 DOUBLE y 1.385 0.0121 1.385 0.0121 +ZZ5 C11 C16 DOUBLE y 1.384 0.0100 1.384 0.0100 +ZZ5 C16 C22 SINGLE y 1.385 0.0121 1.385 0.0121 +ZZ5 C22 O23 SINGLE n 1.372 0.0112 1.372 0.0112 +ZZ5 O23 C24 SINGLE n 1.430 0.0154 1.430 0.0154 +ZZ5 C24 C25 SINGLE n 1.496 0.0200 1.496 0.0200 +ZZ5 N18 H181 SINGLE n 1.013 0.0120 0.875 0.0200 +ZZ5 N18 H182 SINGLE n 1.013 0.0120 0.875 0.0200 +ZZ5 N20 H201 SINGLE n 1.013 0.0120 0.874 0.0200 +ZZ5 N20 H202 SINGLE n 1.013 0.0120 0.874 0.0200 +ZZ5 N10 H101 SINGLE n 1.013 0.0120 0.872 0.0200 +ZZ5 N10 H102 SINGLE n 1.013 0.0120 0.872 0.0200 +ZZ5 C12 H12 SINGLE n 1.085 0.0150 0.945 0.0190 +ZZ5 C17 H17 SINGLE n 1.085 0.0150 0.941 0.0175 +ZZ5 C11 H11 SINGLE n 1.085 0.0150 0.945 0.0190 +ZZ5 C16 H16 SINGLE n 1.085 0.0150 0.941 0.0175 +ZZ5 C24 H241 SINGLE n 1.092 0.0100 0.979 0.0131 +ZZ5 C24 H242 SINGLE n 1.092 0.0100 0.979 0.0131 +ZZ5 C25 H251 SINGLE n 1.092 0.0100 0.971 0.0156 +ZZ5 C25 H252 SINGLE n 1.092 0.0100 0.971 0.0156 +ZZ5 C25 H253 SINGLE n 1.092 0.0100 0.971 0.0156 loop_ _chem_comp_angle.comp_id @@ -120,73 +166,73 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ZZ5 N19 C14 C6 177.968 1.50 -ZZ5 C14 C6 C13 119.824 1.50 -ZZ5 C14 C6 C2 120.182 2.35 -ZZ5 C13 C6 C2 119.994 1.50 -ZZ5 C6 C13 N18 119.577 2.27 -ZZ5 C6 C13 N8 121.335 1.50 -ZZ5 N18 C13 N8 119.087 1.50 -ZZ5 C13 N18 H181 119.936 1.50 -ZZ5 C13 N18 H182 119.936 1.50 -ZZ5 H181 N18 H182 120.128 1.85 -ZZ5 C13 N8 C3 117.594 1.79 -ZZ5 N8 C3 S7 128.697 3.00 -ZZ5 N8 C3 C1 123.100 2.68 -ZZ5 S7 C3 C1 108.203 3.00 -ZZ5 C3 S7 C9 108.203 3.00 -ZZ5 S7 C9 C15 120.385 3.00 -ZZ5 S7 C9 C4 108.203 3.00 -ZZ5 C15 C9 C4 131.412 3.00 -ZZ5 C9 C15 N20 116.584 1.62 -ZZ5 C9 C15 O21 120.399 1.72 -ZZ5 N20 C15 O21 123.018 1.50 -ZZ5 C15 N20 H201 119.305 2.54 -ZZ5 C15 N20 H202 119.305 2.54 -ZZ5 H201 N20 H202 121.391 3.00 -ZZ5 C9 C4 N10 127.455 2.46 -ZZ5 C9 C4 C1 107.603 1.50 -ZZ5 N10 C4 C1 124.943 1.53 -ZZ5 C4 N10 H101 119.884 1.50 -ZZ5 C4 N10 H102 119.884 1.50 -ZZ5 H101 N10 H102 120.232 1.82 -ZZ5 C3 C1 C4 107.788 1.70 -ZZ5 C3 C1 C2 119.418 1.50 -ZZ5 C4 C1 C2 132.794 1.98 -ZZ5 C6 C2 C1 118.559 1.50 -ZZ5 C6 C2 C5 121.081 1.50 -ZZ5 C1 C2 C5 120.361 2.41 -ZZ5 C2 C5 C12 120.960 1.52 -ZZ5 C2 C5 C11 120.960 1.52 -ZZ5 C12 C5 C11 118.080 1.50 -ZZ5 C5 C12 C17 121.453 1.50 -ZZ5 C5 C12 H12 119.482 1.50 -ZZ5 C17 C12 H12 119.065 1.50 -ZZ5 C12 C17 C22 119.665 1.50 -ZZ5 C12 C17 H17 120.150 1.50 -ZZ5 C22 C17 H17 120.185 1.50 -ZZ5 C5 C11 C16 121.453 1.50 -ZZ5 C5 C11 H11 119.482 1.50 -ZZ5 C16 C11 H11 119.065 1.50 -ZZ5 C11 C16 C22 119.665 1.50 -ZZ5 C11 C16 H16 120.150 1.50 -ZZ5 C22 C16 H16 120.185 1.50 -ZZ5 C17 C22 C16 119.688 1.50 -ZZ5 C17 C22 O23 120.154 3.00 -ZZ5 C16 C22 O23 120.154 3.00 -ZZ5 C22 O23 C24 118.081 1.50 -ZZ5 O23 C24 C25 107.613 1.50 -ZZ5 O23 C24 H241 110.040 1.50 -ZZ5 O23 C24 H242 110.040 1.50 -ZZ5 C25 C24 H241 110.271 1.50 -ZZ5 C25 C24 H242 110.271 1.50 -ZZ5 H241 C24 H242 108.599 1.50 -ZZ5 C24 C25 H251 109.553 1.50 -ZZ5 C24 C25 H252 109.553 1.50 -ZZ5 C24 C25 H253 109.553 1.50 -ZZ5 H251 C25 H252 109.410 1.50 -ZZ5 H251 C25 H253 109.410 1.50 -ZZ5 H252 C25 H253 109.410 1.50 +ZZ5 N19 C14 C6 180.000 3.00 +ZZ5 C14 C6 C13 119.268 1.60 +ZZ5 C14 C6 C2 120.367 1.91 +ZZ5 C13 C6 C2 120.366 1.50 +ZZ5 C6 C13 N18 120.612 1.50 +ZZ5 C6 C13 N8 122.015 1.50 +ZZ5 N18 C13 N8 117.373 1.50 +ZZ5 C13 N18 H181 119.813 1.50 +ZZ5 C13 N18 H182 119.813 1.50 +ZZ5 H181 N18 H182 120.375 3.00 +ZZ5 C13 N8 C3 118.028 1.62 +ZZ5 N8 C3 S7 121.420 1.50 +ZZ5 N8 C3 C1 125.113 1.50 +ZZ5 S7 C3 C1 113.468 1.50 +ZZ5 C3 S7 C9 91.061 1.50 +ZZ5 S7 C9 C15 120.945 3.00 +ZZ5 S7 C9 C4 113.125 1.50 +ZZ5 C15 C9 C4 125.930 3.00 +ZZ5 C9 C15 N20 117.952 2.28 +ZZ5 C9 C15 O21 120.468 1.86 +ZZ5 N20 C15 O21 121.580 1.50 +ZZ5 C15 N20 H201 119.975 3.00 +ZZ5 C15 N20 H202 119.975 3.00 +ZZ5 H201 N20 H202 120.051 3.00 +ZZ5 C9 C4 N10 124.500 1.50 +ZZ5 C9 C4 C1 111.097 1.50 +ZZ5 N10 C4 C1 124.403 1.50 +ZZ5 C4 N10 H101 119.923 3.00 +ZZ5 C4 N10 H102 119.923 3.00 +ZZ5 H101 N10 H102 120.154 3.00 +ZZ5 C3 C1 C4 111.249 1.50 +ZZ5 C3 C1 C2 117.217 1.50 +ZZ5 C4 C1 C2 131.533 1.50 +ZZ5 C6 C2 C1 117.261 1.50 +ZZ5 C6 C2 C5 120.524 2.73 +ZZ5 C1 C2 C5 122.214 1.50 +ZZ5 C2 C5 C12 121.056 1.50 +ZZ5 C2 C5 C11 121.056 1.50 +ZZ5 C12 C5 C11 117.888 1.50 +ZZ5 C5 C12 C17 121.508 1.50 +ZZ5 C5 C12 H12 119.405 1.50 +ZZ5 C17 C12 H12 119.087 1.50 +ZZ5 C12 C17 C22 119.691 1.50 +ZZ5 C12 C17 H17 120.148 1.50 +ZZ5 C22 C17 H17 120.161 1.50 +ZZ5 C5 C11 C16 121.508 1.50 +ZZ5 C5 C11 H11 119.405 1.50 +ZZ5 C16 C11 H11 119.087 1.50 +ZZ5 C11 C16 C22 119.691 1.50 +ZZ5 C11 C16 H16 120.148 1.50 +ZZ5 C22 C16 H16 120.161 1.50 +ZZ5 C17 C22 C16 119.715 1.50 +ZZ5 C17 C22 O23 120.143 3.00 +ZZ5 C16 C22 O23 120.143 3.00 +ZZ5 C22 O23 C24 118.045 1.50 +ZZ5 O23 C24 C25 107.879 3.00 +ZZ5 O23 C24 H241 110.008 1.50 +ZZ5 O23 C24 H242 110.008 1.50 +ZZ5 C25 C24 H241 110.187 1.50 +ZZ5 C25 C24 H242 110.187 1.50 +ZZ5 H241 C24 H242 108.501 1.50 +ZZ5 C24 C25 H251 109.543 1.50 +ZZ5 C24 C25 H252 109.543 1.50 +ZZ5 C24 C25 H253 109.543 1.50 +ZZ5 H251 C25 H252 109.425 1.50 +ZZ5 H251 C25 H253 109.425 1.50 +ZZ5 H252 C25 H253 109.425 1.50 loop_ _chem_comp_tor.comp_id @@ -198,79 +244,107 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ZZ5 sp2_sp2_13 C9 C4 N10 H101 180.000 5.0 2 -ZZ5 const_46 C3 C1 C4 N10 180.000 10.0 2 -ZZ5 const_33 C3 C1 C2 C6 0.000 10.0 2 -ZZ5 sp2_sp2_17 C6 C2 C5 C12 180.000 5.0 2 -ZZ5 const_sp2_sp2_2 C17 C12 C5 C2 180.000 5.0 2 -ZZ5 const_54 C16 C11 C5 C2 180.000 10.0 2 -ZZ5 const_sp2_sp2_5 C5 C12 C17 C22 0.000 5.0 2 -ZZ5 const_10 C12 C17 C22 O23 180.000 10.0 2 -ZZ5 const_17 C5 C11 C16 C22 0.000 10.0 2 -ZZ5 other_tor_1 N19 C14 C6 C13 90.000 10.0 1 -ZZ5 const_14 C11 C16 C22 O23 180.000 10.0 2 -ZZ5 sp2_sp2_21 C17 C22 O23 C24 180.000 5.0 2 -ZZ5 sp3_sp3_1 C25 C24 O23 C22 180.000 10.0 3 -ZZ5 sp3_sp3_4 O23 C24 C25 H251 180.000 10.0 3 -ZZ5 const_50 C1 C2 C6 C14 180.000 10.0 2 -ZZ5 const_24 N18 C13 C6 C14 0.000 10.0 2 -ZZ5 sp2_sp2_1 C6 C13 N18 H181 180.000 5.0 2 -ZZ5 const_26 N18 C13 N8 C3 180.000 10.0 2 -ZZ5 const_28 S7 C3 N8 C13 180.000 10.0 2 -ZZ5 const_30 C4 C1 C3 N8 180.000 10.0 2 -ZZ5 const_38 N8 C3 S7 C9 180.000 10.0 2 -ZZ5 const_40 C15 C9 S7 C3 180.000 10.0 2 -ZZ5 const_44 N10 C4 C9 C15 0.000 10.0 2 -ZZ5 sp2_sp2_6 N20 C15 C9 S7 0.000 5.0 2 -ZZ5 sp2_sp2_11 O21 C15 N20 H201 0.000 5.0 2 +ZZ5 sp2_sp2_1 C9 C4 N10 H101 180.000 5.0 2 +ZZ5 const_0 C3 C1 C4 N10 180.000 0.0 1 +ZZ5 const_1 C3 C1 C2 C6 0.000 0.0 1 +ZZ5 sp2_sp2_2 C6 C2 C5 C12 180.000 5.0 2 +ZZ5 const_2 C17 C12 C5 C2 180.000 0.0 1 +ZZ5 const_3 C16 C11 C5 C2 180.000 0.0 1 +ZZ5 const_4 C5 C12 C17 C22 0.000 0.0 1 +ZZ5 const_5 C12 C17 C22 O23 180.000 0.0 1 +ZZ5 const_6 C5 C11 C16 C22 0.000 0.0 1 +ZZ5 const_7 C11 C16 C22 O23 180.000 0.0 1 +ZZ5 sp2_sp2_3 C17 C22 O23 C24 180.000 5.0 2 +ZZ5 sp2_sp3_1 C25 C24 O23 C22 180.000 20.0 3 +ZZ5 sp3_sp3_1 O23 C24 C25 H251 180.000 10.0 3 +ZZ5 const_8 C1 C2 C6 C14 180.000 0.0 1 +ZZ5 const_9 N18 C13 C6 C14 0.000 0.0 1 +ZZ5 sp2_sp2_4 C6 C13 N18 H181 180.000 5.0 2 +ZZ5 const_10 N18 C13 N8 C3 180.000 0.0 1 +ZZ5 const_11 S7 C3 N8 C13 180.000 0.0 1 +ZZ5 const_12 C4 C1 C3 N8 180.000 0.0 1 +ZZ5 const_13 N8 C3 S7 C9 180.000 0.0 1 +ZZ5 const_14 C15 C9 S7 C3 180.000 0.0 1 +ZZ5 const_15 N10 C4 C9 C15 0.000 0.0 1 +ZZ5 sp2_sp2_5 N20 C15 C9 S7 0.000 5.0 2 +ZZ5 sp2_sp2_6 O21 C15 N20 H201 0.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ZZ5 plan-1 C1 0.020 -ZZ5 plan-1 C13 0.020 -ZZ5 plan-1 C14 0.020 -ZZ5 plan-1 C15 0.020 -ZZ5 plan-1 C2 0.020 -ZZ5 plan-1 C3 0.020 -ZZ5 plan-1 C4 0.020 -ZZ5 plan-1 C5 0.020 -ZZ5 plan-1 C6 0.020 -ZZ5 plan-1 C9 0.020 -ZZ5 plan-1 N10 0.020 -ZZ5 plan-1 N18 0.020 -ZZ5 plan-1 N8 0.020 -ZZ5 plan-1 S7 0.020 -ZZ5 plan-2 C11 0.020 -ZZ5 plan-2 C12 0.020 -ZZ5 plan-2 C16 0.020 -ZZ5 plan-2 C17 0.020 -ZZ5 plan-2 C2 0.020 -ZZ5 plan-2 C22 0.020 -ZZ5 plan-2 C5 0.020 -ZZ5 plan-2 H11 0.020 -ZZ5 plan-2 H12 0.020 -ZZ5 plan-2 H16 0.020 -ZZ5 plan-2 H17 0.020 -ZZ5 plan-2 O23 0.020 -ZZ5 plan-3 C13 0.020 -ZZ5 plan-3 H181 0.020 -ZZ5 plan-3 H182 0.020 -ZZ5 plan-3 N18 0.020 -ZZ5 plan-4 C15 0.020 -ZZ5 plan-4 C9 0.020 -ZZ5 plan-4 N20 0.020 -ZZ5 plan-4 O21 0.020 -ZZ5 plan-5 C15 0.020 -ZZ5 plan-5 H201 0.020 -ZZ5 plan-5 H202 0.020 -ZZ5 plan-5 N20 0.020 -ZZ5 plan-6 C4 0.020 -ZZ5 plan-6 H101 0.020 -ZZ5 plan-6 H102 0.020 -ZZ5 plan-6 N10 0.020 +ZZ5 plan-1 C1 0.020 +ZZ5 plan-1 C15 0.020 +ZZ5 plan-1 C2 0.020 +ZZ5 plan-1 C3 0.020 +ZZ5 plan-1 C4 0.020 +ZZ5 plan-1 C9 0.020 +ZZ5 plan-1 N10 0.020 +ZZ5 plan-1 N8 0.020 +ZZ5 plan-1 S7 0.020 +ZZ5 plan-2 C1 0.020 +ZZ5 plan-2 C13 0.020 +ZZ5 plan-2 C14 0.020 +ZZ5 plan-2 C2 0.020 +ZZ5 plan-2 C3 0.020 +ZZ5 plan-2 C4 0.020 +ZZ5 plan-2 C5 0.020 +ZZ5 plan-2 C6 0.020 +ZZ5 plan-2 N18 0.020 +ZZ5 plan-2 N8 0.020 +ZZ5 plan-2 S7 0.020 +ZZ5 plan-3 C11 0.020 +ZZ5 plan-3 C12 0.020 +ZZ5 plan-3 C16 0.020 +ZZ5 plan-3 C17 0.020 +ZZ5 plan-3 C2 0.020 +ZZ5 plan-3 C22 0.020 +ZZ5 plan-3 C5 0.020 +ZZ5 plan-3 H11 0.020 +ZZ5 plan-3 H12 0.020 +ZZ5 plan-3 H16 0.020 +ZZ5 plan-3 H17 0.020 +ZZ5 plan-3 O23 0.020 +ZZ5 plan-4 C13 0.020 +ZZ5 plan-4 H181 0.020 +ZZ5 plan-4 H182 0.020 +ZZ5 plan-4 N18 0.020 +ZZ5 plan-5 C15 0.020 +ZZ5 plan-5 C9 0.020 +ZZ5 plan-5 N20 0.020 +ZZ5 plan-5 O21 0.020 +ZZ5 plan-6 C15 0.020 +ZZ5 plan-6 H201 0.020 +ZZ5 plan-6 H202 0.020 +ZZ5 plan-6 N20 0.020 +ZZ5 plan-7 C4 0.020 +ZZ5 plan-7 H101 0.020 +ZZ5 plan-7 H102 0.020 +ZZ5 plan-7 N10 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ZZ5 ring-1 C3 YES +ZZ5 ring-1 S7 YES +ZZ5 ring-1 C9 YES +ZZ5 ring-1 C4 YES +ZZ5 ring-1 C1 YES +ZZ5 ring-2 C6 YES +ZZ5 ring-2 C13 YES +ZZ5 ring-2 N8 YES +ZZ5 ring-2 C3 YES +ZZ5 ring-2 C1 YES +ZZ5 ring-2 C2 YES +ZZ5 ring-3 C5 YES +ZZ5 ring-3 C12 YES +ZZ5 ring-3 C17 YES +ZZ5 ring-3 C11 YES +ZZ5 ring-3 C16 YES +ZZ5 ring-3 C22 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -278,20 +352,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -ZZ5 SMILES ACDLabs 10.04 N#Cc1c(c2c(nc1N)sc(c2N)C(=O)N)c3ccc(OCC)cc3 -ZZ5 SMILES_CANONICAL CACTVS 3.352 CCOc1ccc(cc1)c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23 -ZZ5 SMILES CACTVS 3.352 CCOc1ccc(cc1)c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23 -ZZ5 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 CCOc1ccc(cc1)c2c(c(nc3c2c(c(s3)C(=O)N)N)N)C#N -ZZ5 SMILES "OpenEye OEToolkits" 1.6.1 CCOc1ccc(cc1)c2c(c(nc3c2c(c(s3)C(=O)N)N)N)C#N -ZZ5 InChI InChI 1.03 InChI=1S/C17H15N5O2S/c1-2-24-9-5-3-8(4-6-9)11-10(7-18)15(20)22-17-12(11)13(19)14(25-17)16(21)23/h3-6H,2,19H2,1H3,(H2,20,22)(H2,21,23) -ZZ5 InChIKey InChI 1.03 UOPQHPBCVYHSFF-UHFFFAOYSA-N +ZZ5 SMILES ACDLabs 10.04 "N#Cc1c(c2c(nc1N)sc(c2N)C(=O)N)c3ccc(OCC)cc3" +ZZ5 SMILES_CANONICAL CACTVS 3.352 "CCOc1ccc(cc1)c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23" +ZZ5 SMILES CACTVS 3.352 "CCOc1ccc(cc1)c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23" +ZZ5 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CCOc1ccc(cc1)c2c(c(nc3c2c(c(s3)C(=O)N)N)N)C#N" +ZZ5 SMILES "OpenEye OEToolkits" 1.6.1 "CCOc1ccc(cc1)c2c(c(nc3c2c(c(s3)C(=O)N)N)N)C#N" +ZZ5 InChI InChI 1.03 "InChI=1S/C17H15N5O2S/c1-2-24-9-5-3-8(4-6-9)11-10(7-18)15(20)22-17-12(11)13(19)14(25-17)16(21)23/h3-6H,2,19H2,1H3,(H2,20,22)(H2,21,23)" +ZZ5 InChIKey InChI 1.03 UOPQHPBCVYHSFF-UHFFFAOYSA-N loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ZZ5 acedrg 243 "dictionary generator" -ZZ5 acedrg_database 11 "data source" -ZZ5 rdkit 2017.03.2 "Chemoinformatics tool" -ZZ5 refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZZ5 acedrg 326 "dictionary generator" +ZZ5 acedrg_database 12 "data source" +ZZ5 rdkit 2023.03.3 "Chemoinformatics tool" +ZZ5 servalcat 0.4.120 'optimization tool' diff --git a/z/ZZE.cif b/z/ZZE.cif index a5472b237..146bfa43d 100644 --- a/z/ZZE.cif +++ b/z/ZZE.cif @@ -13,106 +13,153 @@ data_comp_ZZE loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ZZE C1 C CR5 0 8.544 12.224 17.142 -ZZE C2 C CR5 0 7.400 12.284 16.387 -ZZE C3 C CR5 0 9.573 12.774 16.359 -ZZE O4 O O2 0 8.596 11.697 18.414 -ZZE N5 N NR5 0 7.743 12.856 15.204 -ZZE C6 C CH2 0 6.026 11.823 16.753 -ZZE N7 N NRD5 0 9.077 13.159 15.185 -ZZE C8 C CH2 0 11.028 12.962 16.684 -ZZE C9 C CR6 0 9.197 12.401 19.456 -ZZE C10 C CH2 0 6.912 13.157 14.037 -ZZE C11 C CH3 0 5.880 10.328 16.718 -ZZE C12 C CH3 0 11.963 12.624 15.537 -ZZE C13 C CR16 0 9.881 11.634 20.390 -ZZE C14 C CR16 0 9.132 13.783 19.608 -ZZE C15 C CH2 0 6.662 11.934 13.186 -ZZE C16 C CR6 0 10.514 12.241 21.477 -ZZE C17 C CR6 0 9.763 14.402 20.690 -ZZE O18 O OH1 0 5.906 12.275 12.039 -ZZE C19 C CR16 0 10.450 13.625 21.620 -ZZE C20 C CSP 0 11.225 11.438 22.439 -ZZE C21 C CSP 0 9.698 15.833 20.840 -ZZE N22 N NSP 0 11.756 10.788 23.223 -ZZE N23 N NSP 0 9.687 16.977 20.955 -ZZE H61C H H 0 5.377 12.218 16.142 -ZZE H62C H H 0 5.821 12.137 17.654 -ZZE H81C H H 0 11.257 12.395 17.451 -ZZE H82C H H 0 11.174 13.898 16.944 -ZZE H101 H H 0 7.363 13.838 13.494 -ZZE H102 H H 0 6.054 13.518 14.342 -ZZE H111 H H 0 4.979 10.081 16.990 -ZZE H112 H H 0 6.523 9.923 17.326 -ZZE H113 H H 0 6.043 10.005 15.814 -ZZE H121 H H 0 12.884 12.655 15.847 -ZZE H122 H H 0 11.843 13.267 14.817 -ZZE H123 H H 0 11.764 11.730 15.207 -ZZE H13 H H 0 9.920 10.700 20.288 -ZZE H14 H H 0 8.667 14.306 18.980 -ZZE H151 H H 0 6.181 11.265 13.705 -ZZE H152 H H 0 7.513 11.547 12.910 -ZZE H18 H H 0 5.837 11.590 11.549 -ZZE H19 H H 0 10.878 14.041 22.354 +ZZE C1 C1 C CR5 0 8.524 12.472 17.134 +ZZE C2 C2 C CR5 0 7.366 12.338 16.392 +ZZE C3 C3 C CR5 0 9.509 13.010 16.260 +ZZE O4 O4 O O 0 8.580 11.946 18.401 +ZZE N5 N5 N NH0 0 7.636 12.883 15.175 +ZZE C6 C6 C CH2 0 6.031 11.817 16.853 +ZZE N7 N7 N N20 0 8.939 13.280 15.088 +ZZE C8 C8 C CH2 0 10.967 13.334 16.452 +ZZE C9 C9 C CR6 0 9.289 12.542 19.445 +ZZE C10 C10 C CH2 0 6.792 13.077 14.000 +ZZE C11 C11 C CH3 0 5.857 10.345 16.609 +ZZE C12 C12 C CH3 0 11.885 12.214 16.053 +ZZE C13 C13 C CR16 0 9.656 11.671 20.459 +ZZE C14 C14 C CR16 0 9.475 13.907 19.624 +ZZE C15 C15 C CH2 0 6.809 11.882 13.084 +ZZE C16 C16 C CR6 0 10.334 12.140 21.580 +ZZE C17 C17 C CR6 0 10.153 14.383 20.742 +ZZE O18 O18 O OH1 0 6.046 12.142 11.920 +ZZE C19 C19 C CR16 0 10.578 13.500 21.728 +ZZE C20 C20 C CSP 0 10.768 11.211 22.593 +ZZE C21 C21 C CSP 0 10.398 15.797 20.880 +ZZE N22 N22 N NSP 0 11.111 10.475 23.397 +ZZE N23 N23 N NSP 0 10.592 16.918 20.989 +ZZE H61C H61C H H 0 5.317 12.302 16.400 +ZZE H62C H62C H H 0 5.941 11.989 17.808 +ZZE H81C H81C H H 0 11.125 13.552 17.387 +ZZE H82C H82C H H 0 11.184 14.124 15.923 +ZZE H101 H101 H H 0 7.108 13.861 13.506 +ZZE H102 H102 H H 0 5.872 13.254 14.282 +ZZE H111 H111 H H 0 4.978 10.064 16.923 +ZZE H112 H112 H H 0 6.546 9.851 17.092 +ZZE H113 H113 H H 0 5.935 10.160 15.656 +ZZE H121 H121 H H 0 12.810 12.483 16.199 +ZZE H122 H122 H H 0 11.753 12.005 15.110 +ZZE H123 H123 H H 0 11.689 11.425 16.591 +ZZE H13 H13 H H 0 9.506 10.745 20.355 +ZZE H14 H14 H H 0 9.204 14.511 18.952 +ZZE H151 H151 H H 0 6.441 11.107 13.547 +ZZE H152 H152 H H 0 7.729 11.676 12.831 +ZZE H18 H18 H H 0 6.074 11.457 11.425 +ZZE H19 H19 H H 0 11.029 13.822 22.493 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZZE C1 C[5a](C[5a]N[5a]C)2(OC[6a]){1|C<4>} +ZZE C2 C[5a](C[5a]C[5a]O)(N[5a]N[5a]C)(CCHH){1|C<4>} +ZZE C3 C[5a](C[5a]C[5a]O)(N[5a]N[5a])(CCHH){2|C<4>} +ZZE O4 O(C[5a]C[5a]2)(C[6a]C[6a]2) +ZZE N5 N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH){1|C<4>,1|O<2>} +ZZE C6 C(C[5a]C[5a]N[5a])(CH3)(H)2 +ZZE N7 N[5a](C[5a]C[5a]C)(N[5a]C[5a]C){1|C<4>,1|O<2>} +ZZE C8 C(C[5a]C[5a]N[5a])(CH3)(H)2 +ZZE C9 C[6a](C[6a]C[6a]H)2(OC[5a]){1|C<3>,2|C<2>} +ZZE C10 C(N[5a]C[5a]N[5a])(CHHO)(H)2 +ZZE C11 C(CC[5a]HH)(H)3 +ZZE C12 C(CC[5a]HH)(H)3 +ZZE C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +ZZE C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +ZZE C15 C(CN[5a]HH)(OH)(H)2 +ZZE C16 C[6a](C[6a]C[6a]H)2(CN){1|C<2>,1|C<3>,1|O<2>} +ZZE C17 C[6a](C[6a]C[6a]H)2(CN){1|C<2>,1|C<3>,1|O<2>} +ZZE O18 O(CCHH)(H) +ZZE C19 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +ZZE C20 C(C[6a]C[6a]2)(N) +ZZE C21 C(C[6a]C[6a]2)(N) +ZZE N22 N(CC[6a]) +ZZE N23 N(CC[6a]) +ZZE H61C H(CC[5a]CH) +ZZE H62C H(CC[5a]CH) +ZZE H81C H(CC[5a]CH) +ZZE H82C H(CC[5a]CH) +ZZE H101 H(CN[5a]CH) +ZZE H102 H(CN[5a]CH) +ZZE H111 H(CCHH) +ZZE H112 H(CCHH) +ZZE H113 H(CCHH) +ZZE H121 H(CCHH) +ZZE H122 H(CCHH) +ZZE H123 H(CCHH) +ZZE H13 H(C[6a]C[6a]2) +ZZE H14 H(C[6a]C[6a]2) +ZZE H151 H(CCHO) +ZZE H152 H(CCHO) +ZZE H18 H(OC) +ZZE H19 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ZZE C1 C2 DOUBLE y 1.375 0.0154 1.375 0.0154 -ZZE C1 C3 SINGLE y 1.403 0.0100 1.403 0.0100 -ZZE C1 O4 SINGLE n 1.372 0.0148 1.372 0.0148 -ZZE C2 N5 SINGLE y 1.358 0.0100 1.358 0.0100 -ZZE C2 C6 SINGLE n 1.493 0.0100 1.493 0.0100 -ZZE C3 N7 DOUBLE y 1.330 0.0100 1.330 0.0100 -ZZE C3 C8 SINGLE n 1.500 0.0119 1.500 0.0119 -ZZE O4 C9 SINGLE n 1.390 0.0100 1.390 0.0100 -ZZE N5 N7 SINGLE y 1.367 0.0100 1.367 0.0100 -ZZE N5 C10 SINGLE n 1.462 0.0100 1.462 0.0100 -ZZE C6 C11 SINGLE n 1.503 0.0200 1.503 0.0200 -ZZE C8 C12 SINGLE n 1.516 0.0200 1.516 0.0200 -ZZE C9 C13 DOUBLE y 1.384 0.0111 1.384 0.0111 -ZZE C9 C14 SINGLE y 1.384 0.0111 1.384 0.0111 -ZZE C10 C15 SINGLE n 1.511 0.0100 1.511 0.0100 -ZZE C13 C16 SINGLE y 1.393 0.0100 1.393 0.0100 -ZZE C14 C17 DOUBLE y 1.393 0.0100 1.393 0.0100 -ZZE C15 O18 SINGLE n 1.415 0.0100 1.415 0.0100 -ZZE C16 C19 DOUBLE y 1.389 0.0105 1.389 0.0105 -ZZE C16 C20 SINGLE n 1.441 0.0104 1.441 0.0104 -ZZE C17 C19 SINGLE y 1.389 0.0105 1.389 0.0105 -ZZE C17 C21 SINGLE n 1.441 0.0104 1.441 0.0104 -ZZE C20 N22 TRIPLE n 1.149 0.0200 1.149 0.0200 -ZZE C21 N23 TRIPLE n 1.149 0.0200 1.149 0.0200 -ZZE C6 H61C SINGLE n 1.089 0.0100 0.976 0.0100 -ZZE C6 H62C SINGLE n 1.089 0.0100 0.976 0.0100 -ZZE C8 H81C SINGLE n 1.089 0.0100 0.982 0.0147 -ZZE C8 H82C SINGLE n 1.089 0.0100 0.982 0.0147 -ZZE C10 H101 SINGLE n 1.089 0.0100 0.980 0.0200 -ZZE C10 H102 SINGLE n 1.089 0.0100 0.980 0.0200 -ZZE C11 H111 SINGLE n 1.089 0.0100 0.973 0.0120 -ZZE C11 H112 SINGLE n 1.089 0.0100 0.973 0.0120 -ZZE C11 H113 SINGLE n 1.089 0.0100 0.973 0.0120 -ZZE C12 H121 SINGLE n 1.089 0.0100 0.973 0.0120 -ZZE C12 H122 SINGLE n 1.089 0.0100 0.973 0.0120 -ZZE C12 H123 SINGLE n 1.089 0.0100 0.973 0.0120 -ZZE C13 H13 SINGLE n 1.082 0.0130 0.940 0.0117 -ZZE C14 H14 SINGLE n 1.082 0.0130 0.940 0.0117 -ZZE C15 H151 SINGLE n 1.089 0.0100 0.974 0.0132 -ZZE C15 H152 SINGLE n 1.089 0.0100 0.974 0.0132 -ZZE O18 H18 SINGLE n 0.970 0.0120 0.846 0.0200 -ZZE C19 H19 SINGLE n 1.082 0.0130 0.946 0.0200 +ZZE C1 C2 DOUBLE y 1.382 0.0200 1.382 0.0200 +ZZE C1 C3 SINGLE y 1.399 0.0200 1.399 0.0200 +ZZE C1 O4 SINGLE n 1.356 0.0168 1.356 0.0168 +ZZE C2 N5 SINGLE y 1.357 0.0100 1.357 0.0100 +ZZE C2 C6 SINGLE n 1.503 0.0101 1.503 0.0101 +ZZE C3 N7 DOUBLE y 1.330 0.0100 1.330 0.0100 +ZZE C3 C8 SINGLE n 1.502 0.0139 1.502 0.0139 +ZZE O4 C9 SINGLE n 1.390 0.0100 1.390 0.0100 +ZZE N5 N7 SINGLE y 1.365 0.0100 1.365 0.0100 +ZZE N5 C10 SINGLE n 1.456 0.0100 1.456 0.0100 +ZZE C6 C11 SINGLE n 1.501 0.0200 1.501 0.0200 +ZZE C8 C12 SINGLE n 1.501 0.0200 1.501 0.0200 +ZZE C9 C13 DOUBLE y 1.386 0.0100 1.386 0.0100 +ZZE C9 C14 SINGLE y 1.386 0.0100 1.386 0.0100 +ZZE C10 C15 SINGLE n 1.506 0.0100 1.506 0.0100 +ZZE C13 C16 SINGLE y 1.391 0.0115 1.391 0.0115 +ZZE C14 C17 DOUBLE y 1.391 0.0115 1.391 0.0115 +ZZE C15 O18 SINGLE n 1.416 0.0100 1.416 0.0100 +ZZE C16 C19 DOUBLE y 1.390 0.0100 1.390 0.0100 +ZZE C16 C20 SINGLE n 1.441 0.0105 1.441 0.0105 +ZZE C17 C19 SINGLE y 1.390 0.0100 1.390 0.0100 +ZZE C17 C21 SINGLE n 1.441 0.0105 1.441 0.0105 +ZZE C20 N22 TRIPLE n 1.143 0.0104 1.143 0.0104 +ZZE C21 N23 TRIPLE n 1.143 0.0104 1.143 0.0104 +ZZE C6 H61C SINGLE n 1.092 0.0100 0.975 0.0121 +ZZE C6 H62C SINGLE n 1.092 0.0100 0.975 0.0121 +ZZE C8 H81C SINGLE n 1.092 0.0100 0.975 0.0121 +ZZE C8 H82C SINGLE n 1.092 0.0100 0.975 0.0121 +ZZE C10 H101 SINGLE n 1.092 0.0100 0.979 0.0105 +ZZE C10 H102 SINGLE n 1.092 0.0100 0.979 0.0105 +ZZE C11 H111 SINGLE n 1.092 0.0100 0.975 0.0134 +ZZE C11 H112 SINGLE n 1.092 0.0100 0.975 0.0134 +ZZE C11 H113 SINGLE n 1.092 0.0100 0.975 0.0134 +ZZE C12 H121 SINGLE n 1.092 0.0100 0.975 0.0134 +ZZE C12 H122 SINGLE n 1.092 0.0100 0.975 0.0134 +ZZE C12 H123 SINGLE n 1.092 0.0100 0.975 0.0134 +ZZE C13 H13 SINGLE n 1.085 0.0150 0.944 0.0200 +ZZE C14 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +ZZE C15 H151 SINGLE n 1.092 0.0100 0.976 0.0153 +ZZE C15 H152 SINGLE n 1.092 0.0100 0.976 0.0153 +ZZE O18 H18 SINGLE n 0.972 0.0180 0.846 0.0200 +ZZE C19 H19 SINGLE n 1.085 0.0150 0.945 0.0158 loop_ _chem_comp_angle.comp_id @@ -121,77 +168,77 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ZZE C2 C1 C3 107.439 2.27 -ZZE C2 C1 O4 126.162 2.58 -ZZE C3 C1 O4 126.400 3.00 -ZZE C1 C2 N5 107.511 2.30 -ZZE C1 C2 C6 129.259 2.95 -ZZE N5 C2 C6 123.229 1.69 -ZZE C1 C3 N7 108.930 1.50 -ZZE C1 C3 C8 129.527 3.00 -ZZE N7 C3 C8 121.542 1.50 -ZZE C1 O4 C9 117.553 1.72 -ZZE C2 N5 N7 110.829 1.50 -ZZE C2 N5 C10 128.899 1.50 -ZZE N7 N5 C10 120.272 1.50 -ZZE C2 C6 C11 113.066 1.50 -ZZE C2 C6 H61C 108.808 1.50 -ZZE C2 C6 H62C 108.808 1.50 -ZZE C11 C6 H61C 108.833 1.50 -ZZE C11 C6 H62C 108.833 1.50 -ZZE H61C C6 H62C 108.101 1.50 -ZZE C3 N7 N5 105.290 1.50 -ZZE C3 C8 C12 113.443 2.01 -ZZE C3 C8 H81C 108.823 1.50 -ZZE C3 C8 H82C 108.823 1.50 -ZZE C12 C8 H81C 108.833 1.50 -ZZE C12 C8 H82C 108.833 1.50 -ZZE H81C C8 H82C 108.101 1.50 -ZZE O4 C9 C13 119.864 3.00 -ZZE O4 C9 C14 119.864 3.00 -ZZE C13 C9 C14 120.273 1.50 -ZZE N5 C10 C15 112.175 1.50 -ZZE N5 C10 H101 108.839 1.50 -ZZE N5 C10 H102 108.839 1.50 -ZZE C15 C10 H101 109.183 1.50 -ZZE C15 C10 H102 109.183 1.50 -ZZE H101 C10 H102 109.318 3.00 -ZZE C6 C11 H111 109.659 1.50 -ZZE C6 C11 H112 109.659 1.50 -ZZE C6 C11 H113 109.659 1.50 -ZZE H111 C11 H112 109.422 1.50 -ZZE H111 C11 H113 109.422 1.50 -ZZE H112 C11 H113 109.422 1.50 -ZZE C8 C12 H121 109.659 1.50 -ZZE C8 C12 H122 109.659 1.50 -ZZE C8 C12 H123 109.659 1.50 -ZZE H121 C12 H122 109.422 1.50 -ZZE H121 C12 H123 109.422 1.50 -ZZE H122 C12 H123 109.422 1.50 -ZZE C9 C13 C16 120.184 1.50 -ZZE C9 C13 H13 119.852 1.50 -ZZE C16 C13 H13 119.965 1.50 -ZZE C9 C14 C17 120.184 1.50 -ZZE C9 C14 H14 119.852 1.50 -ZZE C17 C14 H14 119.965 1.50 -ZZE C10 C15 O18 110.339 1.50 -ZZE C10 C15 H151 109.620 1.50 -ZZE C10 C15 H152 109.620 1.50 -ZZE O18 C15 H151 109.344 1.50 -ZZE O18 C15 H152 109.344 1.50 -ZZE H151 C15 H152 107.931 1.50 -ZZE C13 C16 C19 119.417 1.50 -ZZE C13 C16 C20 120.058 1.50 -ZZE C19 C16 C20 120.525 1.50 -ZZE C14 C17 C19 119.417 1.50 -ZZE C14 C17 C21 120.058 1.50 -ZZE C19 C17 C21 120.525 1.50 -ZZE C15 O18 H18 108.583 2.21 -ZZE C16 C19 C17 120.526 1.50 -ZZE C16 C19 H19 119.737 1.50 -ZZE C17 C19 H19 119.737 1.50 -ZZE C16 C20 N22 177.968 1.50 -ZZE C17 C21 N23 177.968 1.50 +ZZE C2 C1 C3 107.016 1.50 +ZZE C2 C1 O4 127.132 3.00 +ZZE C3 C1 O4 125.852 3.00 +ZZE C1 C2 N5 106.629 1.76 +ZZE C1 C2 C6 129.580 1.50 +ZZE N5 C2 C6 123.792 2.54 +ZZE C1 C3 N7 109.586 3.00 +ZZE C1 C3 C8 129.268 3.00 +ZZE N7 C3 C8 121.146 1.50 +ZZE C1 O4 C9 118.051 1.50 +ZZE C2 N5 N7 111.148 1.50 +ZZE C2 N5 C10 128.720 1.89 +ZZE N7 N5 C10 120.132 3.00 +ZZE C2 C6 C11 112.980 1.50 +ZZE C2 C6 H61C 108.867 1.50 +ZZE C2 C6 H62C 108.867 1.50 +ZZE C11 C6 H61C 108.991 1.50 +ZZE C11 C6 H62C 108.991 1.50 +ZZE H61C C6 H62C 107.771 1.50 +ZZE C3 N7 N5 105.621 1.50 +ZZE C3 C8 C12 113.722 3.00 +ZZE C3 C8 H81C 108.688 1.50 +ZZE C3 C8 H82C 108.688 1.50 +ZZE C12 C8 H81C 108.991 1.50 +ZZE C12 C8 H82C 108.991 1.50 +ZZE H81C C8 H82C 107.771 1.50 +ZZE O4 C9 C13 119.704 3.00 +ZZE O4 C9 C14 119.704 3.00 +ZZE C13 C9 C14 120.591 1.50 +ZZE N5 C10 C15 111.859 1.95 +ZZE N5 C10 H101 109.174 1.50 +ZZE N5 C10 H102 109.174 1.50 +ZZE C15 C10 H101 109.183 1.50 +ZZE C15 C10 H102 109.183 1.50 +ZZE H101 C10 H102 109.004 3.00 +ZZE C6 C11 H111 109.538 1.50 +ZZE C6 C11 H112 109.538 1.50 +ZZE C6 C11 H113 109.538 1.50 +ZZE H111 C11 H112 109.323 2.47 +ZZE H111 C11 H113 109.323 2.47 +ZZE H112 C11 H113 109.323 2.47 +ZZE C8 C12 H121 109.538 1.50 +ZZE C8 C12 H122 109.538 1.50 +ZZE C8 C12 H123 109.538 1.50 +ZZE H121 C12 H122 109.323 2.47 +ZZE H121 C12 H123 109.323 2.47 +ZZE H122 C12 H123 109.323 2.47 +ZZE C9 C13 C16 120.357 1.50 +ZZE C9 C13 H13 119.776 1.50 +ZZE C16 C13 H13 119.867 1.50 +ZZE C9 C14 C17 120.357 1.50 +ZZE C9 C14 H14 119.776 1.50 +ZZE C17 C14 H14 119.867 1.50 +ZZE C10 C15 O18 110.339 2.15 +ZZE C10 C15 H151 109.620 1.50 +ZZE C10 C15 H152 109.620 1.50 +ZZE O18 C15 H151 109.409 1.50 +ZZE O18 C15 H152 109.409 1.50 +ZZE H151 C15 H152 108.037 1.50 +ZZE C13 C16 C19 119.760 1.50 +ZZE C13 C16 C20 119.875 1.50 +ZZE C19 C16 C20 120.365 1.50 +ZZE C14 C17 C19 119.760 1.50 +ZZE C14 C17 C21 119.875 1.50 +ZZE C19 C17 C21 120.365 1.50 +ZZE C15 O18 H18 108.346 3.00 +ZZE C16 C19 C17 119.175 1.50 +ZZE C16 C19 H19 120.412 1.50 +ZZE C17 C19 H19 120.412 1.50 +ZZE C16 C20 N22 180.000 3.00 +ZZE C17 C21 N23 180.000 3.00 loop_ _chem_comp_tor.comp_id @@ -203,43 +250,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ZZE const_24 O4 C1 C2 C6 0.000 10.0 2 -ZZE const_36 O4 C1 C3 C8 0.000 10.0 2 -ZZE sp2_sp2_1 C2 C1 O4 C9 180.000 5.0 2 -ZZE const_sp2_sp2_6 C9 C13 C16 C20 180.000 5.0 2 -ZZE const_18 C9 C14 C17 C21 180.000 10.0 2 -ZZE sp3_sp3_28 C10 C15 O18 H18 180.000 10.0 3 -ZZE const_11 C20 C16 C19 C17 180.000 10.0 2 -ZZE other_tor_1 N22 C20 C16 C13 90.000 10.0 1 -ZZE const_15 C21 C17 C19 C16 180.000 10.0 2 -ZZE other_tor_3 N23 C21 C17 C14 90.000 10.0 1 -ZZE const_28 C6 C2 N5 C10 0.000 10.0 2 -ZZE sp2_sp3_2 C1 C2 C6 C11 -90.000 10.0 6 -ZZE const_32 C8 C3 N7 N5 180.000 10.0 2 -ZZE sp2_sp3_8 C1 C3 C8 C12 -90.000 10.0 6 -ZZE sp2_sp2_3 C13 C9 O4 C1 180.000 5.0 2 -ZZE const_30 C10 N5 N7 C3 180.000 10.0 2 -ZZE sp2_sp3_14 C2 N5 C10 C15 -90.000 10.0 6 -ZZE sp3_sp3_1 H111 C11 C6 C2 180.000 10.0 3 -ZZE sp3_sp3_10 H121 C12 C8 C3 180.000 10.0 3 -ZZE const_sp2_sp2_2 C16 C13 C9 O4 180.000 5.0 2 -ZZE const_38 C17 C14 C9 O4 180.000 10.0 2 -ZZE sp3_sp3_19 N5 C10 C15 O18 180.000 10.0 3 +ZZE const_0 O4 C1 C2 C6 0.000 0.0 1 +ZZE const_1 O4 C1 C3 C8 0.000 0.0 1 +ZZE sp2_sp2_1 C2 C1 O4 C9 180.000 5.0 2 +ZZE const_2 C9 C13 C16 C20 180.000 0.0 1 +ZZE const_3 C9 C14 C17 C21 180.000 0.0 1 +ZZE sp3_sp3_1 C10 C15 O18 H18 180.000 10.0 3 +ZZE const_4 C20 C16 C19 C17 180.000 0.0 1 +ZZE const_5 C21 C17 C19 C16 180.000 0.0 1 +ZZE const_6 C6 C2 N5 C10 0.000 0.0 1 +ZZE sp2_sp3_1 C1 C2 C6 C11 -90.000 20.0 6 +ZZE const_7 C8 C3 N7 N5 180.000 0.0 1 +ZZE sp2_sp3_2 C1 C3 C8 C12 -90.000 20.0 6 +ZZE sp2_sp2_2 C13 C9 O4 C1 180.000 5.0 2 +ZZE const_8 C10 N5 N7 C3 180.000 0.0 1 +ZZE sp2_sp3_3 C2 N5 C10 C15 -90.000 20.0 6 +ZZE sp3_sp3_2 H111 C11 C6 C2 180.000 10.0 3 +ZZE sp3_sp3_3 H121 C12 C8 C3 180.000 10.0 3 +ZZE const_9 C16 C13 C9 O4 180.000 0.0 1 +ZZE const_10 C17 C14 C9 O4 180.000 0.0 1 +ZZE sp3_sp3_4 N5 C10 C15 O18 180.000 10.0 3 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ZZE plan-1 C1 0.020 +ZZE plan-1 C1 0.020 ZZE plan-1 C10 0.020 -ZZE plan-1 C2 0.020 -ZZE plan-1 C3 0.020 -ZZE plan-1 C6 0.020 -ZZE plan-1 C8 0.020 -ZZE plan-1 N5 0.020 -ZZE plan-1 N7 0.020 -ZZE plan-1 O4 0.020 +ZZE plan-1 C2 0.020 +ZZE plan-1 C3 0.020 +ZZE plan-1 C6 0.020 +ZZE plan-1 C8 0.020 +ZZE plan-1 N5 0.020 +ZZE plan-1 N7 0.020 +ZZE plan-1 O4 0.020 ZZE plan-2 C13 0.020 ZZE plan-2 C14 0.020 ZZE plan-2 C16 0.020 @@ -247,11 +292,28 @@ ZZE plan-2 C17 0.020 ZZE plan-2 C19 0.020 ZZE plan-2 C20 0.020 ZZE plan-2 C21 0.020 -ZZE plan-2 C9 0.020 +ZZE plan-2 C9 0.020 ZZE plan-2 H13 0.020 ZZE plan-2 H14 0.020 ZZE plan-2 H19 0.020 -ZZE plan-2 O4 0.020 +ZZE plan-2 O4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ZZE ring-1 C1 YES +ZZE ring-1 C2 YES +ZZE ring-1 C3 YES +ZZE ring-1 N5 YES +ZZE ring-1 N7 YES +ZZE ring-2 C9 YES +ZZE ring-2 C13 YES +ZZE ring-2 C14 YES +ZZE ring-2 C16 YES +ZZE ring-2 C17 YES +ZZE ring-2 C19 YES loop_ _pdbx_chem_comp_descriptor.comp_id @@ -259,20 +321,20 @@ _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -ZZE SMILES ACDLabs 10.04 N#Cc2cc(Oc1c(nn(c1CC)CCO)CC)cc(C#N)c2 -ZZE SMILES_CANONICAL CACTVS 3.352 CCc1nn(CCO)c(CC)c1Oc2cc(cc(c2)C#N)C#N -ZZE SMILES CACTVS 3.352 CCc1nn(CCO)c(CC)c1Oc2cc(cc(c2)C#N)C#N -ZZE SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 CCc1c(c(n(n1)CCO)CC)Oc2cc(cc(c2)C#N)C#N -ZZE SMILES "OpenEye OEToolkits" 1.6.1 CCc1c(c(n(n1)CCO)CC)Oc2cc(cc(c2)C#N)C#N -ZZE InChI InChI 1.03 InChI=1S/C17H18N4O2/c1-3-15-17(16(4-2)21(20-15)5-6-22)23-14-8-12(10-18)7-13(9-14)11-19/h7-9,22H,3-6H2,1-2H3 -ZZE InChIKey InChI 1.03 MCPUZZJBAHRIPO-UHFFFAOYSA-N +ZZE SMILES ACDLabs 10.04 "N#Cc2cc(Oc1c(nn(c1CC)CCO)CC)cc(C#N)c2" +ZZE SMILES_CANONICAL CACTVS 3.352 "CCc1nn(CCO)c(CC)c1Oc2cc(cc(c2)C#N)C#N" +ZZE SMILES CACTVS 3.352 "CCc1nn(CCO)c(CC)c1Oc2cc(cc(c2)C#N)C#N" +ZZE SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CCc1c(c(n(n1)CCO)CC)Oc2cc(cc(c2)C#N)C#N" +ZZE SMILES "OpenEye OEToolkits" 1.6.1 "CCc1c(c(n(n1)CCO)CC)Oc2cc(cc(c2)C#N)C#N" +ZZE InChI InChI 1.03 "InChI=1S/C17H18N4O2/c1-3-15-17(16(4-2)21(20-15)5-6-22)23-14-8-12(10-18)7-13(9-14)11-19/h7-9,22H,3-6H2,1-2H3" +ZZE InChIKey InChI 1.03 MCPUZZJBAHRIPO-UHFFFAOYSA-N loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ZZE acedrg 243 "dictionary generator" -ZZE acedrg_database 11 "data source" -ZZE rdkit 2017.03.2 "Chemoinformatics tool" -ZZE refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZZE acedrg 326 "dictionary generator" +ZZE acedrg_database 12 "data source" +ZZE rdkit 2023.03.3 "Chemoinformatics tool" +ZZE servalcat 0.4.120 'optimization tool' diff --git a/z/ZZM.cif b/z/ZZM.cif index 900686cc0..eb13d7c26 100644 --- a/z/ZZM.cif +++ b/z/ZZM.cif @@ -1,4 +1,3 @@ -# data_comp_list loop_ _chem_comp.id @@ -8,101 +7,143 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ZZM ZZM 1-(1-METHYLETHYL)-3-(PYRIDIN-3-YLETHYNYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE NON-POLYMER 35 21 . -# +ZZM ZZM "1-(1-METHYLETHYL)-3-(PYRIDIN-3-YLETHYNYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE" NON-POLYMER 35 21 . + data_comp_ZZM -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ZZM CAA C CH3 0 -4.424 -1.779 23.230 -ZZM CAB C CH1 0 -5.809 -2.145 23.749 -ZZM CAC C CH3 0 -5.816 -3.220 24.828 -ZZM NAE N NR5 0 -6.513 -0.940 24.223 -ZZM NAD N NRD5 0 -7.653 -0.494 23.621 -ZZM C6 C CR56 0 -6.175 -0.138 25.251 -ZZM N1 N NRD6 0 -5.118 -0.248 26.085 -ZZM C2 C CR16 0 -5.079 0.721 27.001 -ZZM N3 N NRD6 0 -5.928 1.745 27.180 -ZZM C4 C CR6 0 -6.985 1.852 26.343 -ZZM NAN N NH2 0 -7.828 2.878 26.530 -ZZM C5 C CR56 0 -7.154 0.886 25.316 -ZZM CAI C CR5 0 -8.047 0.609 24.274 -ZZM CAM C CSP 0 -9.218 1.336 23.899 -ZZM CAO C CSP 0 -10.168 1.962 23.541 -ZZM CAP C CR6 0 -11.336 2.719 23.184 -ZZM CAQ C CR16 0 -11.706 3.858 23.895 -ZZM CAR C CR16 0 -12.839 4.556 23.518 -ZZM CAU C CR16 0 -13.571 4.101 22.444 -ZZM NAT N NRD6 0 -13.244 3.011 21.739 -ZZM CAS C CR16 0 -12.148 2.346 22.115 -ZZM HAA1 H H 0 -4.412 -0.842 22.964 -ZZM HAA2 H H 0 -4.211 -2.334 22.461 -ZZM HAA3 H H 0 -3.761 -1.923 23.927 -ZZM HAB H H 0 -6.326 -2.499 22.980 -ZZM HAC1 H H 0 -6.570 -3.078 25.427 -ZZM HAC2 H H 0 -4.989 -3.182 25.339 -ZZM HAC3 H H 0 -5.897 -4.095 24.411 -ZZM H2 H H 0 -4.354 0.682 27.606 -ZZM HAN1 H H 0 -7.867 3.274 27.313 -ZZM HAN2 H H 0 -8.333 3.152 25.870 -ZZM HAQ H H 0 -11.190 4.150 24.626 -ZZM HAR H H 0 -13.105 5.329 23.987 -ZZM HAU H H 0 -14.342 4.579 22.190 -ZZM HAS H H 0 -11.907 1.577 21.626 +ZZM CAA CAA C CH3 0 -2.176 -2.669 -2.750 +ZZM CAB CAB C CH1 0 -2.828 -1.446 -2.119 +ZZM CAC CAC C CH3 0 -3.067 -0.302 -3.096 +ZZM NAE NAE N NH0 0 -2.026 -0.974 -0.968 +ZZM NAD NAD N N20 0 -0.735 -0.538 -1.103 +ZZM C6 C6 C CR56 0 -2.413 -0.900 0.325 +ZZM N1 N1 N N20 0 -3.615 -1.241 0.843 +ZZM C2 C2 C CR16 0 -3.668 -1.045 2.157 +ZZM N3 N3 N N20 0 -2.727 -0.576 2.985 +ZZM C4 C4 C CR6 0 -1.531 -0.238 2.461 +ZZM NAN NAN N NH2 0 -0.593 0.231 3.297 +ZZM C5 C5 C CR56 0 -1.326 -0.393 1.067 +ZZM CAI CAI C CR5 0 -0.308 -0.185 0.129 +ZZM CAM CAM C CSP 0 0.996 0.318 0.377 +ZZM CAO CAO C CSP 0 2.099 0.742 0.587 +ZZM CAP CAP C CR6 0 3.416 1.248 0.838 +ZZM CAQ CAQ C CR16 0 4.376 1.295 -0.166 +ZZM CAR CAR C CR16 0 5.631 1.790 0.120 +ZZM CAU CAU C CR16 0 5.898 2.226 1.397 +ZZM NAT NAT N N20 0 4.999 2.195 2.386 +ZZM CAS CAS C CR16 0 3.790 1.714 2.096 +ZZM HAA1 HAA1 H H 0 -2.744 -3.014 -3.460 +ZZM HAA2 HAA2 H H 0 -2.055 -3.355 -2.072 +ZZM HAA3 HAA3 H H 0 -1.309 -2.425 -3.118 +ZZM HAB HAB H H 0 -3.718 -1.731 -1.780 +ZZM HAC1 HAC1 H H 0 -3.484 0.441 -2.627 +ZZM HAC2 HAC2 H H 0 -3.654 -0.599 -3.812 +ZZM HAC3 HAC3 H H 0 -2.219 -0.009 -3.472 +ZZM H2 H2 H H 0 -4.491 -1.270 2.567 +ZZM HAN1 HAN1 H H 0 -0.768 0.310 4.158 +ZZM HAN2 HAN2 H H 0 0.199 0.464 3.001 +ZZM HAQ HAQ H H 0 4.171 0.992 -1.034 +ZZM HAR HAR H H 0 6.295 1.830 -0.549 +ZZM HAU HAU H H 0 6.757 2.563 1.588 +ZZM HAS HAS H H 0 3.148 1.688 2.787 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZZM CAA C(CN[5a]CH)(H)3 +ZZM CAB C(N[5a]C[5a,6a]N[5a])(CH3)2(H) +ZZM CAC C(CN[5a]CH)(H)3 +ZZM NAE N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(CCCH){1|C<2>,2|C<3>} +ZZM NAD N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C){1|C<3>,1|N<2>} +ZZM C6 C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a]C)(N[6a]C[6a]){1|C<2>,1|H<1>,1|N<2>,1|N<3>} +ZZM N1 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +ZZM C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +ZZM N3 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){2|C<3>} +ZZM C4 C[6a](C[5a,6a]C[5a,6a]C[5a])(N[6a]C[6a])(NHH){1|C<2>,1|H<1>,1|N<3>,2|N<2>} +ZZM NAN N(C[6a]C[5a,6a]N[6a])(H)2 +ZZM C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]C)(C[6a]N[6a]N){1|C<3>,1|C<4>} +ZZM CAI C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC){1|C<4>,1|N<3>,2|N<2>} +ZZM CAM C(C[5a]C[5a,6a]N[5a])(CC[6a]) +ZZM CAO C(C[6a]C[6a]2)(CC[5a]) +ZZM CAP C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CC){1|C<3>,1|H<1>} +ZZM CAQ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|N<2>,2|H<1>} +ZZM CAR C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<2>,1|C<3>} +ZZM CAU C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +ZZM NAT N[6a](C[6a]C[6a]H)2{1|C<2>,1|C<3>,1|H<1>} +ZZM CAS C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +ZZM HAA1 H(CCHH) +ZZM HAA2 H(CCHH) +ZZM HAA3 H(CCHH) +ZZM HAB H(CN[5a]CC) +ZZM HAC1 H(CCHH) +ZZM HAC2 H(CCHH) +ZZM HAC3 H(CCHH) +ZZM H2 H(C[6a]N[6a]2) +ZZM HAN1 H(NC[6a]H) +ZZM HAN2 H(NC[6a]H) +ZZM HAQ H(C[6a]C[6a]2) +ZZM HAR H(C[6a]C[6a]2) +ZZM HAU H(C[6a]C[6a]N[6a]) +ZZM HAS H(C[6a]C[6a]N[6a]) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ZZM CAA CAB SINGLE n 1.513 0.0200 1.513 0.0200 -ZZM CAB CAC SINGLE n 1.513 0.0200 1.513 0.0200 -ZZM CAB NAE SINGLE n 1.472 0.0100 1.472 0.0100 -ZZM NAE NAD SINGLE y 1.360 0.0120 1.360 0.0120 -ZZM NAE C6 SINGLE y 1.348 0.0100 1.348 0.0100 -ZZM NAD CAI DOUBLE y 1.333 0.0200 1.333 0.0200 -ZZM C6 N1 DOUBLE y 1.346 0.0133 1.346 0.0133 -ZZM C6 C5 SINGLE y 1.417 0.0153 1.417 0.0153 -ZZM N1 C2 SINGLE y 1.330 0.0100 1.330 0.0100 -ZZM C2 N3 DOUBLE y 1.339 0.0100 1.339 0.0100 -ZZM N3 C4 SINGLE y 1.347 0.0100 1.347 0.0100 -ZZM C4 NAN SINGLE n 1.339 0.0100 1.339 0.0100 -ZZM C4 C5 DOUBLE y 1.415 0.0101 1.415 0.0101 -ZZM C5 CAI SINGLE y 1.401 0.0200 1.401 0.0200 -ZZM CAI CAM SINGLE n 1.428 0.0101 1.428 0.0101 -ZZM CAM CAO TRIPLE n 1.193 0.0123 1.193 0.0123 -ZZM CAO CAP SINGLE n 1.437 0.0100 1.437 0.0100 -ZZM CAP CAQ DOUBLE y 1.388 0.0100 1.388 0.0100 -ZZM CAP CAS SINGLE y 1.390 0.0100 1.390 0.0100 -ZZM CAQ CAR SINGLE y 1.379 0.0100 1.379 0.0100 -ZZM CAR CAU DOUBLE y 1.373 0.0107 1.373 0.0107 -ZZM CAU NAT SINGLE y 1.335 0.0100 1.335 0.0100 -ZZM NAT CAS DOUBLE y 1.333 0.0100 1.333 0.0100 -ZZM CAA HAA1 SINGLE n 1.089 0.0100 0.973 0.0146 -ZZM CAA HAA2 SINGLE n 1.089 0.0100 0.973 0.0146 -ZZM CAA HAA3 SINGLE n 1.089 0.0100 0.973 0.0146 -ZZM CAB HAB SINGLE n 1.089 0.0100 0.992 0.0151 -ZZM CAC HAC1 SINGLE n 1.089 0.0100 0.973 0.0146 -ZZM CAC HAC2 SINGLE n 1.089 0.0100 0.973 0.0146 -ZZM CAC HAC3 SINGLE n 1.089 0.0100 0.973 0.0146 -ZZM C2 H2 SINGLE n 1.082 0.0130 0.945 0.0200 -ZZM NAN HAN1 SINGLE n 1.016 0.0100 0.877 0.0200 -ZZM NAN HAN2 SINGLE n 1.016 0.0100 0.877 0.0200 -ZZM CAQ HAQ SINGLE n 1.082 0.0130 0.942 0.0155 -ZZM CAR HAR SINGLE n 1.082 0.0130 0.943 0.0100 -ZZM CAU HAU SINGLE n 1.082 0.0130 0.942 0.0166 -ZZM CAS HAS SINGLE n 1.082 0.0130 0.943 0.0200 +ZZM CAA CAB SINGLE n 1.515 0.0130 1.515 0.0130 +ZZM CAB CAC SINGLE n 1.515 0.0130 1.515 0.0130 +ZZM CAB NAE SINGLE n 1.474 0.0100 1.474 0.0100 +ZZM NAE NAD SINGLE y 1.362 0.0147 1.362 0.0147 +ZZM NAE C6 SINGLE y 1.350 0.0100 1.350 0.0100 +ZZM NAD CAI DOUBLE y 1.352 0.0200 1.352 0.0200 +ZZM C6 N1 DOUBLE y 1.351 0.0117 1.351 0.0117 +ZZM C6 C5 SINGLE y 1.410 0.0129 1.410 0.0129 +ZZM N1 C2 SINGLE y 1.329 0.0100 1.329 0.0100 +ZZM C2 N3 DOUBLE y 1.339 0.0100 1.339 0.0100 +ZZM N3 C4 SINGLE y 1.348 0.0100 1.348 0.0100 +ZZM C4 NAN SINGLE n 1.339 0.0104 1.339 0.0104 +ZZM C4 C5 DOUBLE y 1.416 0.0115 1.416 0.0115 +ZZM C5 CAI SINGLE y 1.399 0.0100 1.399 0.0100 +ZZM CAI CAM SINGLE n 1.419 0.0100 1.419 0.0100 +ZZM CAM CAO TRIPLE n 1.200 0.0100 1.200 0.0100 +ZZM CAO CAP SINGLE n 1.434 0.0100 1.434 0.0100 +ZZM CAP CAQ DOUBLE y 1.389 0.0100 1.389 0.0100 +ZZM CAP CAS SINGLE y 1.393 0.0109 1.393 0.0109 +ZZM CAQ CAR SINGLE y 1.379 0.0100 1.379 0.0100 +ZZM CAR CAU DOUBLE y 1.375 0.0142 1.375 0.0142 +ZZM CAU NAT SINGLE y 1.337 0.0121 1.337 0.0121 +ZZM NAT CAS DOUBLE y 1.333 0.0115 1.333 0.0115 +ZZM CAA HAA1 SINGLE n 1.092 0.0100 0.972 0.0148 +ZZM CAA HAA2 SINGLE n 1.092 0.0100 0.972 0.0148 +ZZM CAA HAA3 SINGLE n 1.092 0.0100 0.972 0.0148 +ZZM CAB HAB SINGLE n 1.092 0.0100 0.994 0.0117 +ZZM CAC HAC1 SINGLE n 1.092 0.0100 0.972 0.0148 +ZZM CAC HAC2 SINGLE n 1.092 0.0100 0.972 0.0148 +ZZM CAC HAC3 SINGLE n 1.092 0.0100 0.972 0.0148 +ZZM C2 H2 SINGLE n 1.085 0.0150 0.946 0.0200 +ZZM NAN HAN1 SINGLE n 1.013 0.0120 0.880 0.0200 +ZZM NAN HAN2 SINGLE n 1.013 0.0120 0.880 0.0200 +ZZM CAQ HAQ SINGLE n 1.085 0.0150 0.942 0.0170 +ZZM CAR HAR SINGLE n 1.085 0.0150 0.944 0.0182 +ZZM CAU HAU SINGLE n 1.085 0.0150 0.942 0.0182 +ZZM CAS HAS SINGLE n 1.085 0.0150 0.944 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -110,66 +151,67 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ZZM CAB CAA HAA1 109.462 1.50 -ZZM CAB CAA HAA2 109.462 1.50 -ZZM CAB CAA HAA3 109.462 1.50 -ZZM HAA1 CAA HAA2 109.476 1.50 -ZZM HAA1 CAA HAA3 109.476 1.50 -ZZM HAA2 CAA HAA3 109.476 1.50 -ZZM CAA CAB CAC 113.078 1.98 -ZZM CAA CAB NAE 109.890 1.50 -ZZM CAA CAB HAB 107.549 2.01 -ZZM CAC CAB NAE 109.890 1.50 -ZZM CAC CAB HAB 107.549 2.01 -ZZM NAE CAB HAB 106.812 1.92 -ZZM CAB CAC HAC1 109.462 1.50 -ZZM CAB CAC HAC2 109.462 1.50 -ZZM CAB CAC HAC3 109.462 1.50 -ZZM HAC1 CAC HAC2 109.476 1.50 -ZZM HAC1 CAC HAC3 109.476 1.50 -ZZM HAC2 CAC HAC3 109.476 1.50 -ZZM CAB NAE NAD 121.846 1.68 -ZZM CAB NAE C6 127.770 2.13 -ZZM NAD NAE C6 110.384 1.50 -ZZM NAE NAD CAI 106.055 1.50 -ZZM NAE C6 N1 127.729 1.50 -ZZM NAE C6 C5 107.536 1.50 -ZZM N1 C6 C5 124.736 1.50 -ZZM C6 N1 C2 112.952 1.50 -ZZM N1 C2 N3 129.071 1.50 -ZZM N1 C2 H2 115.486 1.50 -ZZM N3 C2 H2 115.443 1.50 -ZZM C2 N3 C4 117.843 1.50 -ZZM N3 C4 NAN 118.008 1.50 -ZZM N3 C4 C5 118.977 1.50 -ZZM NAN C4 C5 123.015 1.50 -ZZM C4 NAN HAN1 119.737 1.50 -ZZM C4 NAN HAN2 119.737 1.50 -ZZM HAN1 NAN HAN2 120.527 1.88 -ZZM C6 C5 C4 116.421 1.50 -ZZM C6 C5 CAI 106.470 1.50 -ZZM C4 C5 CAI 137.109 2.28 -ZZM NAD CAI C5 109.555 1.50 -ZZM NAD CAI CAM 122.480 1.64 -ZZM C5 CAI CAM 127.965 1.71 -ZZM CAI CAM CAO 177.268 1.79 -ZZM CAM CAO CAP 176.888 1.50 -ZZM CAO CAP CAQ 121.393 1.50 -ZZM CAO CAP CAS 121.500 1.50 -ZZM CAQ CAP CAS 117.106 1.50 -ZZM CAP CAQ CAR 119.154 1.50 -ZZM CAP CAQ HAQ 120.474 1.50 -ZZM CAR CAQ HAQ 120.372 1.50 -ZZM CAQ CAR CAU 118.740 1.50 -ZZM CAQ CAR HAR 120.636 1.50 -ZZM CAU CAR HAR 120.624 1.50 -ZZM CAR CAU NAT 123.499 1.50 -ZZM CAR CAU HAU 118.478 1.50 -ZZM NAT CAU HAU 118.023 1.50 -ZZM CAU NAT CAS 117.239 1.50 -ZZM CAP CAS NAT 124.257 1.50 -ZZM CAP CAS HAS 117.805 1.50 -ZZM NAT CAS HAS 117.944 1.50 +ZZM CAB CAA HAA1 109.519 1.50 +ZZM CAB CAA HAA2 109.519 1.50 +ZZM CAB CAA HAA3 109.519 1.50 +ZZM HAA1 CAA HAA2 109.419 1.50 +ZZM HAA1 CAA HAA3 109.419 1.50 +ZZM HAA2 CAA HAA3 109.419 1.50 +ZZM CAA CAB CAC 112.584 1.70 +ZZM CAA CAB NAE 109.767 1.50 +ZZM CAA CAB HAB 107.584 1.50 +ZZM CAC CAB NAE 109.767 1.50 +ZZM CAC CAB HAB 107.584 1.50 +ZZM NAE CAB HAB 107.986 1.50 +ZZM CAB CAC HAC1 109.519 1.50 +ZZM CAB CAC HAC2 109.519 1.50 +ZZM CAB CAC HAC3 109.519 1.50 +ZZM HAC1 CAC HAC2 109.419 1.50 +ZZM HAC1 CAC HAC3 109.419 1.50 +ZZM HAC2 CAC HAC3 109.419 1.50 +ZZM CAB NAE NAD 121.721 1.81 +ZZM CAB NAE C6 128.007 3.00 +ZZM NAD NAE C6 110.272 1.50 +ZZM NAE NAD CAI 105.943 1.50 +ZZM NAE C6 N1 127.459 1.50 +ZZM NAE C6 C5 107.438 1.50 +ZZM N1 C6 C5 125.103 1.50 +ZZM C6 N1 C2 111.538 1.50 +ZZM N1 C2 N3 129.216 1.50 +ZZM N1 C2 H2 115.424 1.50 +ZZM N3 C2 H2 115.360 1.50 +ZZM C2 N3 C4 118.085 1.50 +ZZM N3 C4 NAN 117.993 1.50 +ZZM N3 C4 C5 119.311 1.50 +ZZM NAN C4 C5 122.697 1.50 +ZZM C4 NAN HAN1 119.917 3.00 +ZZM C4 NAN HAN2 119.917 3.00 +ZZM HAN1 NAN HAN2 120.166 3.00 +ZZM C6 C5 C4 116.747 1.50 +ZZM C6 C5 CAI 106.653 3.00 +ZZM C4 C5 CAI 136.600 3.00 +ZZM NAD CAI C5 109.693 1.50 +ZZM NAD CAI CAM 123.763 3.00 +ZZM C5 CAI CAM 126.543 1.50 +ZZM CAI CAM CAO 180.000 3.00 +ZZM CAM CAO CAP 180.000 3.00 +ZZM CAO CAP CAQ 121.331 1.67 +ZZM CAO CAP CAS 121.534 2.07 +ZZM CAQ CAP CAS 117.135 1.50 +ZZM CAP CAQ CAR 119.293 1.50 +ZZM CAP CAQ HAQ 120.363 1.50 +ZZM CAR CAQ HAQ 120.343 1.50 +ZZM CAQ CAR CAU 118.823 1.50 +ZZM CAQ CAR HAR 120.604 1.50 +ZZM CAU CAR HAR 120.573 1.50 +ZZM CAR CAU NAT 123.228 2.84 +ZZM CAR CAU HAU 118.600 1.50 +ZZM NAT CAU HAU 118.172 1.50 +ZZM CAU NAT CAS 117.328 1.50 +ZZM CAP CAS NAT 124.193 1.50 +ZZM CAP CAS HAS 117.949 1.50 +ZZM NAT CAS HAS 117.858 1.50 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -180,29 +222,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ZZM sp3_sp3_2 HAA1 CAA CAB CAC -60.000 10.0 3 -ZZM const_18 C6 C5 CAI CAM 180.000 10.0 2 -ZZM other_tor_1 CAO CAM CAI NAD 90.000 10.0 1 -ZZM other_tor_3 CAI CAM CAO CAP 180.000 10.0 1 -ZZM other_tor_4 CAM CAO CAP CAQ 90.000 10.0 1 -ZZM const_27 CAO CAP CAQ CAR 180.000 10.0 2 -ZZM const_47 CAO CAP CAS NAT 180.000 10.0 2 -ZZM const_29 CAP CAQ CAR CAU 0.000 10.0 2 -ZZM const_33 CAQ CAR CAU NAT 0.000 10.0 2 -ZZM const_37 CAR CAU NAT CAS 0.000 10.0 2 -ZZM const_39 CAP CAS NAT CAU 0.000 10.0 2 -ZZM sp3_sp3_10 CAA CAB CAC HAC1 180.000 10.0 3 -ZZM sp2_sp3_2 NAD NAE CAB CAA -90.000 10.0 6 -ZZM const_14 CAI NAD NAE CAB 180.000 10.0 2 -ZZM const_44 N1 C6 NAE CAB 0.000 10.0 2 -ZZM const_16 CAM CAI NAD NAE 180.000 10.0 2 -ZZM const_22 C4 C5 C6 NAE 180.000 10.0 2 -ZZM const_sp2_sp2_2 NAE C6 N1 C2 180.000 5.0 2 -ZZM const_sp2_sp2_3 N3 C2 N1 C6 0.000 5.0 2 -ZZM const_sp2_sp2_5 N1 C2 N3 C4 0.000 5.0 2 -ZZM const_sp2_sp2_8 NAN C4 N3 C2 180.000 5.0 2 -ZZM sp2_sp2_3 N3 C4 NAN HAN1 0.000 5.0 2 -ZZM const_11 NAN C4 C5 C6 180.000 10.0 2 +ZZM sp3_sp3_1 HAA1 CAA CAB CAC -60.000 10.0 3 +ZZM const_0 C6 C5 CAI CAM 180.000 0.0 1 +ZZM const_1 CAO CAP CAQ CAR 180.000 0.0 1 +ZZM const_2 CAO CAP CAS NAT 180.000 0.0 1 +ZZM const_3 CAP CAQ CAR CAU 0.000 0.0 1 +ZZM const_4 CAQ CAR CAU NAT 0.000 0.0 1 +ZZM const_5 CAR CAU NAT CAS 0.000 0.0 1 +ZZM const_6 CAP CAS NAT CAU 0.000 0.0 1 +ZZM sp3_sp3_2 CAA CAB CAC HAC1 180.000 10.0 3 +ZZM sp2_sp3_1 NAD NAE CAB CAA -90.000 20.0 6 +ZZM const_7 CAI NAD NAE CAB 180.000 0.0 1 +ZZM const_8 N1 C6 NAE CAB 0.000 0.0 1 +ZZM const_9 CAM CAI NAD NAE 180.000 0.0 1 +ZZM const_10 C4 C5 C6 NAE 180.000 0.0 1 +ZZM const_11 NAE C6 N1 C2 180.000 0.0 1 +ZZM const_12 N3 C2 N1 C6 0.000 0.0 1 +ZZM const_13 N1 C2 N3 C4 0.000 0.0 1 +ZZM const_14 NAN C4 N3 C2 180.000 0.0 1 +ZZM sp2_sp2_1 N3 C4 NAN HAN1 0.000 5.0 2 +ZZM const_15 NAN C4 C5 C6 180.000 0.0 1 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -211,59 +251,91 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -ZZM chir_1 CAB NAE CAA CAC both +ZZM chir_1 CAB NAE CAA CAC both + loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ZZM plan-1 C2 0.020 -ZZM plan-1 C4 0.020 -ZZM plan-1 C5 0.020 -ZZM plan-1 C6 0.020 -ZZM plan-1 CAB 0.020 -ZZM plan-1 CAI 0.020 -ZZM plan-1 CAM 0.020 -ZZM plan-1 H2 0.020 -ZZM plan-1 N1 0.020 -ZZM plan-1 N3 0.020 -ZZM plan-1 NAD 0.020 -ZZM plan-1 NAE 0.020 -ZZM plan-1 NAN 0.020 -ZZM plan-2 CAO 0.020 -ZZM plan-2 CAP 0.020 -ZZM plan-2 CAQ 0.020 -ZZM plan-2 CAR 0.020 -ZZM plan-2 CAS 0.020 -ZZM plan-2 CAU 0.020 -ZZM plan-2 HAQ 0.020 -ZZM plan-2 HAR 0.020 -ZZM plan-2 HAS 0.020 -ZZM plan-2 HAU 0.020 -ZZM plan-2 NAT 0.020 -ZZM plan-3 C4 0.020 -ZZM plan-3 HAN1 0.020 -ZZM plan-3 HAN2 0.020 -ZZM plan-3 NAN 0.020 +ZZM plan-1 C4 0.020 +ZZM plan-1 C5 0.020 +ZZM plan-1 C6 0.020 +ZZM plan-1 CAB 0.020 +ZZM plan-1 CAI 0.020 +ZZM plan-1 CAM 0.020 +ZZM plan-1 N1 0.020 +ZZM plan-1 NAD 0.020 +ZZM plan-1 NAE 0.020 +ZZM plan-2 C2 0.020 +ZZM plan-2 C4 0.020 +ZZM plan-2 C5 0.020 +ZZM plan-2 C6 0.020 +ZZM plan-2 CAI 0.020 +ZZM plan-2 H2 0.020 +ZZM plan-2 N1 0.020 +ZZM plan-2 N3 0.020 +ZZM plan-2 NAE 0.020 +ZZM plan-2 NAN 0.020 +ZZM plan-3 CAO 0.020 +ZZM plan-3 CAP 0.020 +ZZM plan-3 CAQ 0.020 +ZZM plan-3 CAR 0.020 +ZZM plan-3 CAS 0.020 +ZZM plan-3 CAU 0.020 +ZZM plan-3 HAQ 0.020 +ZZM plan-3 HAR 0.020 +ZZM plan-3 HAS 0.020 +ZZM plan-3 HAU 0.020 +ZZM plan-3 NAT 0.020 +ZZM plan-4 C4 0.020 +ZZM plan-4 HAN1 0.020 +ZZM plan-4 HAN2 0.020 +ZZM plan-4 NAN 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ZZM ring-1 NAE YES +ZZM ring-1 NAD YES +ZZM ring-1 C6 YES +ZZM ring-1 C5 YES +ZZM ring-1 CAI YES +ZZM ring-2 C6 YES +ZZM ring-2 N1 YES +ZZM ring-2 C2 YES +ZZM ring-2 N3 YES +ZZM ring-2 C4 YES +ZZM ring-2 C5 YES +ZZM ring-3 CAP YES +ZZM ring-3 CAQ YES +ZZM ring-3 CAR YES +ZZM ring-3 CAU YES +ZZM ring-3 NAT YES +ZZM ring-3 CAS YES + loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor -ZZM SMILES ACDLabs 10.04 n1c(c3c(nc1)n(nc3C#Cc2cccnc2)C(C)C)N -ZZM SMILES_CANONICAL CACTVS 3.352 CC(C)n1nc(C#Cc2cccnc2)c3c(N)ncnc13 -ZZM SMILES CACTVS 3.352 CC(C)n1nc(C#Cc2cccnc2)c3c(N)ncnc13 -ZZM SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 CC(C)n1c2c(c(n1)C#Cc3cccnc3)c(ncn2)N -ZZM SMILES "OpenEye OEToolkits" 1.6.1 CC(C)n1c2c(c(n1)C#Cc3cccnc3)c(ncn2)N -ZZM InChI InChI 1.03 InChI=1S/C15H14N6/c1-10(2)21-15-13(14(16)18-9-19-15)12(20-21)6-5-11-4-3-7-17-8-11/h3-4,7-10H,1-2H3,(H2,16,18,19) -ZZM InChIKey InChI 1.03 NYVMTNNWZOHTJT-UHFFFAOYSA-N +ZZM SMILES ACDLabs 10.04 "n1c(c3c(nc1)n(nc3C#Cc2cccnc2)C(C)C)N" +ZZM SMILES_CANONICAL CACTVS 3.352 "CC(C)n1nc(C#Cc2cccnc2)c3c(N)ncnc13" +ZZM SMILES CACTVS 3.352 "CC(C)n1nc(C#Cc2cccnc2)c3c(N)ncnc13" +ZZM SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC(C)n1c2c(c(n1)C#Cc3cccnc3)c(ncn2)N" +ZZM SMILES "OpenEye OEToolkits" 1.6.1 "CC(C)n1c2c(c(n1)C#Cc3cccnc3)c(ncn2)N" +ZZM InChI InChI 1.03 "InChI=1S/C15H14N6/c1-10(2)21-15-13(14(16)18-9-19-15)12(20-21)6-5-11-4-3-7-17-8-11/h3-4,7-10H,1-2H3,(H2,16,18,19)" +ZZM InChIKey InChI 1.03 NYVMTNNWZOHTJT-UHFFFAOYSA-N + loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ZZM acedrg 243 "dictionary generator" -ZZM acedrg_database 11 "data source" -ZZM rdkit 2017.03.2 "Chemoinformatics tool" -ZZM refmac5 5.8.0238 "optimization tool" +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZZM acedrg 326 "dictionary generator" +ZZM acedrg_database 12 "data source" +ZZM rdkit 2023.03.3 "Chemoinformatics tool" +ZZM servalcat 0.4.120 'optimization tool'